bxgc_id compound_name formula inchikey smiles inchi iupac average_mass pubchem_id_mapping drugbank_id pdb_id bindingDB_id chembl_id BXGC0000001 Mulberrofuran P C34H22O9 FWGPZPDSNMFTHJ-UHFFFAOYSA-N CC1=C(O)C2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC2=C(O1)C(O)=CC=C2 InChI=1S/C34H22O9/c1-15-9-21-29-25(39)10-17(26-11-16-3-2-4-23(37)33(16)41-26)12-28(29)43-34(22-8-6-18(35)13-24(22)38)31(21)30(32(15)40)20-7-5-19(36)14-27(20)42-34/h2-14,35-40H,1H3 (1S,2R,3R,7S,7aR)-3-(hydroxymethyl)-hexahydro-1H-pyrrolizine-1,2,7-triol 574.53 72549225 BXGC0000002 Cyanidin 3-(6''-acetyl-galactoside) C23H23O12 HBXXDBKJLPLXPR-DLBZZEGUSA-O [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1 (1S,6S,7R,8R,8aR)-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydroindolizine-1,6,7-triol 491.42 122396785 BXGC0000003 Cyanidin 3-(6''-succinyl-glucoside) C25H25O14 MIYGQTFETYBMKF-WVXUANQFSA-O [H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1 7-methoxy-2,2-dimethyl-2H-chromene-6-carboxylic acid 549.46 100917934 BXGC0000004 Pelargonidin 3-(6''-succinyl-glucoside) C25H25O13 UBUSYXLSGMWUJJ-WVXUANQFSA-O [H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 7-methoxy-2,2-dimethyl-2H-chromene-6-carboxylate 533.46 101209468 BXGC0000005 Petunidin 3-O-(6''-acetyl-galactoside) C24H25O13 GPUBWXUQPURXOQ-SKKXNPCDSA-O [H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20+,21+,22-,24?/m1/s1 3-{[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 521.45 BXGC0000006 Peonidin 3-(6''-acetyl-galactoside) C24H25O12 MBSKDCPWFSMEFD-ZKVZURMCSA-O [H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20+,21+,22-,24?/m1/s1 3-{[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium 505.45 ` BXGC0000007 Malvidin 3-(6''-acetyl-galactoside) C25H27O13 WGYWEDJQQFKGID-ZTKYFMRJSA-O [H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21+,22+,23-,25?/m1/s1 3-{[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium 535.47 BXGC0000008 Pelargonidin 3-arabinoside C20H19O9 BGOQMKHOLJPANL-XSYGEPLQSA-O [H][C@]1(CO)O[C@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@]([H])(O)[C@]1([H])O InChI=1S/C20H18O9/c21-8-16-17(25)18(26)20(29-16)28-15-7-12-13(24)5-11(23)6-14(12)27-19(15)9-1-3-10(22)4-2-9/h1-7,16-18,20-21,25-26H,8H2,(H2-,22,23,24)/p+1/t16-,17-,18+,20+/m1/s1 3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium 403.36 BXGC0000009 Peonidin 3-(6''-p-coumaroyl-glucoside) C31H29O13 MFHMTMFSFNMTFQ-RJBRRTDCSA-O [H][C@]1(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31?/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 609.55 BXGC0000010 Petunidin 3-(6''-p-coumaroyl-glucoside) C31H29O14 KTFQEFWNLAUGAX-YQUABMASSA-O [H][C@]1(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31?/m1/s1 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 625.55 BXGC0000011 Pinotin A C31H29O14 RFTHDRVOYDHSOC-BGXVWEPQSA-O [H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 625.55 BXGC0000012 Malvidin 3-(6''-caffeoyl-glucoside) C32H31O15 LIEHUFTYLLDHTI-FCOFYTSKSA-O [H][C@]1(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32?/m1/ 3-{[(3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium 655.58 87966935 BXGC0000013 Cyanidin 3-O-(6''-malonyl-3''-glucosyl-glucoside) C30H33O19 RLENKWQMUNAYFI-OMGJKZNISA-O [H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6,18-19,22-26,28-31,39-43H,7-9H2,(H4-,32,33,34,35,36,37)/p+1/t18-,19-,22-,23-,2 3-{[(2S,3R,4S,5R,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 697.57 101666798 BXGC0000014 Delphinidin 3-feruloylglucoside C31H29O15 RHRFAOKZIDUVQO-VEZAKBLNSA-O [H][C@]1(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C31H28O15/c1-42-22-6-13(2-4-17(22)33)3-5-25(37)43-12-24-27(39)28(40)29(41)31(46-24)45-23-11-16-18(34)9-15(32)10-21(16)44-30(23)14-7-19(35)26(38)20(36)8-14/h2-11,24,27-29,31,39-41H,12H2,1H3,(H5-,32,33,34,35,36,37,38)/p+1/t24-,27-,28+,29-,31-/m1/s1 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 641.55 BXGC0000015 Luteolinidin C15H11O5 GDNIGMNXEKGFIP-UHFFFAOYSA-O OC1=CC2=[O+]C(=CC=C2C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 271.24 441701 CHEMBL1275834 BXGC0000016 Butein C15H12O5 AYMYWHCQALZEGT-ORCRQEGFSA-N [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)C1=C(O)C=C(O)C=C1 InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one 272.25 5281222 BUN 50042949 CHEMBL128000 BXGC0000017 Phloretin-2'-O-(2''-O-xylosylglucoside) C26H32O14 ZPVXZDCYCDBKAJ-NCMRLHFPSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1 1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one 568.52 101746085 BXGC0000018 3-Hydroxyphloretin 2'-O-glucoside C21H24O11 AONTYURQWYQJNQ-QNDFHXLGSA-N [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18-,19+,20-,21-/m1/s1 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one 452.41 102068587 CHEMBL4209400 BXGC0000019 ent-Gallocatechin 3-gallate C22H18O11 WMBWREPUVVBILR-NQIIRXRSSA-N OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 (2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 458.37 199472 50236531 CHEMBL264938 BXGC0000020 Procyanidin trimer EEC C45H38O18 MOJZMWJRUKIQGL-GUZXBWELSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C(C1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3C1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H, (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 866.77 58571364 BXGC0000021 Prodelphinidin trimer GC-GC-C C19H35N5O6Se VOSSYQZSALYRPE-XUXIUFHCSA-N [H]N[C@@H](CC(N)=O)C(=O)N[C@@H](C[SeH])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O InChI=1S/C19H35N5O6Se/c1-9(2)5-12(17(27)23-13(19(29)30)6-10(3)4)22-18(28)14(8-31)24-16(26)11(20)7-15(21)25/h9-14,31H,5-8,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)/t11-,12-,13-,14-/m0/s1 508 BXGC0000022 Prodelphinidin trimer GC-C-C C45H38O20 RJFFPCHJOFXZQD-YTSXHMEESA-N [H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C(=C(O)C=C2O)[C@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC(O)=C(O)C(O)=C2)[C@@]1([H])O)[C@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC(O)=C(O)C(O)=C2)[C@@]1([H])O InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39 (2R,3S,4R)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 898.78 71623698 BXGC0000023 Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside C36H34O15 MVLCXMXCRQYNIC-TWULTLMFSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H]3C4=C(O[C@]2(OC2=C3C3=C(CC[C@H](O3)C3=CC(O)=C(O)C=C3)C=C2)C2=CC(O)=C(O)C=C2)C=C(O)C=C4O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C36H34O15/c37-13-26-30(44)31(45)32(46)35(48-26)49-34-29-27-22(43)11-17(38)12-25(27)51-36(34,16-4-6-19(40)21(42)10-16)50-24-8-3-14-2-7-23(47-33(14)28(24)29)15-1-5-18(39)20(41)9-15/h1,3-6,8-12,23,26,29-32,34-35,37-46H,2,7,13H2/t23-,26+,29+,30-,31-, (2R,3R,4S,5R,6R)-2-{[(1R,5S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-17,19-dihydroxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaen-21-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 706.65 BXGC0000024 6-Geranylnaringenin C25H28O5 XYIQIBWIEGCVQY-RWHUQTJRSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C=C2O[C@@H](CC(=O)C2=C1O)C1=CC=C(O)C=C1 InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+/t22-/m0/s1 (2S)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 408.49 5716903 50380198 CHEMBL374130 BXGC0000025 Luteolin 7-O-diglucuronide C27H26O18 SPWLSDULYCMRFB-VMEISIRMSA-N O[C@@H]1[C@@H](O)[C@H](OC(=O)[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-26-20(36)17(33)19(35)23(44-26)25(40)45-27-21(37)16(32)18(34)22(43-27)24(38)39/h1-6,16-23,26-30,32-37H,(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27-/m0/s1 (2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 638.48 BXGC0000026 Apigenin 6-C-arabinoside 8-C-glucoside C26H28O14 DRLZZQRQMWQRLZ-FBMRRHFKSA-N OC[C@@H]1OC([C@H](O)[C@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)26(40-12)16-20(34)15(25-22(36)18(32)13(7-28)39-25)19(33)14-10(30)5-11(38-24(14)16)8-1-3-9(29)4-2-8/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2/t12-,13+,17-,18+,21+,22-,23-,25?,26?/m1/s1 6-[(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 564.49 137832344 BXGC0000027 Apigenin 6-C-galactoside 8-C-arabinoside C26H28O14 TUIJPUWSXVFWSH-RLRXGGGNSA-N OC[C@H]1OC([C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C(C2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=C1O)C1=CC=C(O)C=C1 InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2/t12-,13-,17+,18-,21+,22+,23-,25?,26?/m1/s1 8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 564.49 BXGC0000028 Apigenin 7-O-glucuronide C21H18O11 JBFOLLJCGUCDQP-ZFORQUDYSA-N O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 446.36 5319484 50241345 CHEMBL254213 BXGC0000029 Luteolin 7-malonylglucoside C24H22O14 RNDGJCZQVKFBPI-ASDZUOGYSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1 3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid 534.42 5281669 BXGC0000030 Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside C29H30O18 LPOQROCPKZWCGK-CQRLEKJLSA-N OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6,19,23-28,30-33,38-41H,7-10H2,(H,35,36)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1 3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid 666.54 102130970 BXGC0000031 Jaceosidin C17H14O7 GLAAQZFBFGEBPS-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one 330.29 5379096 84984 CHEMBL487601 BXGC0000032 Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) C29H30O17 CWXBFJLEJGCTRB-PMUUMJNOSA-N O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7,18-19,23-31,36-40H,8-10H2,(H,33,34)/t18-,19-,23-,24-,25+,26-,27-,28-,29-/m1/s1 3-{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoic acid 650.54 BXGC0000033 Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) C30H32O18 IGMXPYZQDLGVQE-NJCUNIDNSA-N COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/m1/s 3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid 680.56 BXGC0000034 Apigenin 7-O-diglucuronide C27H26O17 SJFTVAAHLRFBST-DBFWEQBMSA-N O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 622.49 5488004 BXGC0000035 Quercetin 3-O-xylosyl-glucuronide C26H26O17 DKHSNOLJPXJJMD-GQDNDFQBSA-N OC[C@H]1O[C@@H](OC(=O)[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-20,23,25-32,34-37H,6H2/t13-,15+,17+,18+,19-,20-,23+,25+,26-/m1/s1 (2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate 610.47 BXGC0000036 Quercetin 3-O-glucosyl-xyloside C26H28O16 ZFGBNYDDAJMWAZ-DGBSRBSYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C26H28O16/c27-6-14-17(32)21(36)25(40-14)38-7-15-18(33)20(35)22(37)26(41-15)42-24-19(34)16-12(31)4-9(28)5-13(16)39-23(24)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-22,25-33,35-37H,6-7H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 596.49 BXGC0000037 Quercetin 3-O-acetyl-rhamnoside C23H22O12 QYSPPPJDISHVRH-ZKLNTULWSA-N C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](OC(C)=O)[C@H](O)[C@H]1O InChI=1S/C23H22O12/c1-8-17(29)19(31)22(33-9(2)24)23(32-8)35-21-18(30)16-14(28)6-11(25)7-15(16)34-20(21)10-3-4-12(26)13(27)5-10/h3-8,17,19,22-23,25-29,31H,1-2H3/t8-,17-,19+,22+,23-/m0/s1 (2S,3R,4R,5R,6S)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate 490.41 6324952 BXGC0000038 Kaempferol 3-O-glucosyl-rhamnosyl-galactoside C33H40O20 MFIXKYXSBNIMPX-CHLFRWFTSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 756.66 20055968 CHEMBL1957045 BXGC0000039 Kaempferol 3-O-glucosyl-rhamnosyl-glucoside C33H40O20 MFIXKYXSBNIMPX-PBVGSPQASA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 756.66 10010327 BXGC0000040 Quercetin 3-O-glucosyl-rhamnosyl-galactoside C33H40O21 XEFNBVWDOQCMSG-GJHFDJSNSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 772.66 5492482 CHEMBL1957044 BXGC0000041 Quercetin 3-O-glucosyl-rhamnosyl-glucoside C33H40O21 XEFNBVWDOQCMSG-DWTJFVCYSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 772.66 57393076 CHEMBL1957043 BXGC0000042 Quercetin 3-O-rhamnosyl-galactoside C27H30O16 IKGXIBQEEMLURG-YBHOGIGTSA-N C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 610.52 BXGC0000043 3,7-Dimethylquercetin C17H14O7 LUJAXSNNYBCFEE-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(O)=C(O)C=C1 InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one 330.29 5280417 50240897 CHEMBL164861 BXGC0000044 Quercetin 3-O-diglucoside C27H30O17 FDRQPMVGJOQVTL-DEFKTLOSSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 626.52 5320834 CHEMBL1097317 BXGC0000045 Kaempferol 3-O-(6"-malonyl-glucoside) C24H22O14 XEXCLTHHXIWUHO-UJKBSQBPSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H]1O InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1 3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid 534.42 14162699 BXGC0000046 Quercetin 3-O-(6"-malonyl-glucoside) 7-O-glucoside C30H32O20 ZLQYEKDHCDLAGO-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5,15-16,20-21,23-26,29-34,38-39,41-44H,6-8H2,(H,35,36) 3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 712.56 74978238 BXGC0000047 Kaempferol 3-O-acetyl-glucoside C23H22O12 AKENCGNASJPQNR-LNNZMUSMSA-N CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1 [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate 490.41 10435673 BXGC0000048 Quercetin 3-O-xylosyl-rutinoside C32H38O20 OTJNWGOABNCTOZ-JKVIJXOGSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C32H38O20/c1-9-19(38)28(51-31-24(43)20(39)16(7-33)49-31)26(45)30(47-9)46-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(37)5-11(34)6-15(18)48-27(29)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,16+,17+,19-,20-, 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 742.63 BXGC0000049 Kaempferol 3-O-xylosyl-rutinoside C33H40O19 UYVBMGULWGRDQT-VLYLGZBPSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,2 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 740.66 101502553 BXGC0000050 Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside C29H32O16 GMYLPJSOUAYAGD-UGFNMZIJSA-N C[C@@H]1O[C@@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O)C3=O)=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetate 636.55 102157736 BXGC0000051 Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside C33H40O19 DDELFAUOHDSZJL-KINVIYQBSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-, 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 740.66 57397583 50359312 CHEMBL1926685 BXGC0000052 Kaempferol 3-O-(2''-rhamnosyl-6''-acetyl-galactoside) 7-O-rhamnoside C34H40O21 UNWFAGYVJIJZNQ-KINVIYQBSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COC(O)=O)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C34H40O21/c1-10-19(37)23(41)26(44)31(49-10)51-14-7-15(36)18-16(8-14)52-28(12-3-5-13(35)6-4-12)29(22(18)40)54-33-30(25(43)21(39)17(53-33)9-48-34(46)47)55-32-27(45)24(42)20(38)11(2)50-32/h3-8,10-11,17,19-21,23-27,30-33,35-39,41-45H,9H2,1-2H3,(H,46, [(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonate 784.67 BXGC0000053 Kaempferol 3-O-rhamnosyl-rhamnosyl-glucoside C33H40O19 WQRYALSJYYLFRY-YBDKOUSASA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-, 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 740.66 BXGC0000054 Kaempferol 3,7,4'-O-triglucoside C33H40O21 GZKTYMIMRMNEII-GZIDCZEMSA-N OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-11-3-1-10(2-4-11)29-30(54-33-28(47)25(44)21(40)17(9-36)53-33)22(41)18-13(37)5-12(6-14(18)50-29)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,2 5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 772.66 14334865 CHEMBL2206206 BXGC0000055 3-Methoxysinensetin C21H22O8 CHXSDKWBSFDZEU-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1 InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3 2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-4H-chromen-4-one 402.39 386331 CHEMBL225698 BXGC0000056 Ellagic acid glucoside C20H16O13 DOPSJTNYZLQUNU-XQKIPRNGSA-N [H][C@]1(CO)O[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C20H16O13/c21-3-8-12(24)14(26)15(27)20(31-8)30-7-2-5-10-9-4(18(28)33-17(10)13(7)25)1-6(22)11(23)16(9)32-19(5)29/h1-2,8,12,14-15,20-27H,3H2/t8-,12-,14+,15-,20-/m1/s1 7,13,14-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione 464.34 91072206 BXGC0000057 3,4-Dimethoxybenzoic acid C9H10O4 DAUAQNGYDSHRET-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C(O)=O InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11) 3,4-dimethoxybenzoic acid 182.17 7121 TWO 50336487 CHEMBL118903 BXGC0000058 Ellagic acid arabinoside C19H14O12 KNURQRIPZJJYQO-FYZLSVPNSA-N [H][C@]1(O)CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11-,14+,19-/m0/s1 7,13,14-trihydroxy-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione 434.31 101757026 BXGC0000059 Ellagic acid acetyl-xyloside C21H16O13 HRUPKKAITRRGMV-ZMMKYTMGSA-N [H][C@]1(CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])O)OC(C)=O InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14+,16-,21+/m1/s1 (3R,4R,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetate 476.35 101757027 BXGC0000060 Ellagic acid acetyl-arabinoside C21H16O13 HRUPKKAITRRGMV-GLEFEWGCSA-N CC(=O)O[C@H]1CO[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@H]1O InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14-,16+,21-/m0/s1 (3S,4R,5R,6S)-4,5-dihydroxy-6-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)oxan-3-yl acetate 476.34 101129363 BXGC0000061 Gallic acid 3-O-gallate C14H10O9 COVFEVWNJUOYRL-UHFFFAOYSA-N OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1 InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21) 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid 322.23 341 CHEMBL366356 BXGC0000062 Valoneic acid dilactone C21H10O13 BPAOAXAAABIQKR-UHFFFAOYSA-N OC(=O)C1=C(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)C(O)=C(O)C(O)=C1 InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29) 3,4,5-trihydroxy-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)benzoic acid 470.3 10151874 BXGC0000063 Galloyl glucose C13H16O10 GDVRUDXLQBVIKP-HQHREHCSSA-N OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoate 332.26 124021 CHEMBL480283 BXGC0000064 Lambertianin C C123H80O78 KPIIQBZSYJKNLJ-PDZZWESLSA-N OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)O[C@@H]4O[C@@H]5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)O[C@@H]7O[C@@H]8COC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C InChI=1S/C123H80O78/c124-33-1-20(2-34(125)66(33)138)106(167)199-121-104-101(194-114(175)28-12-42(133)72(144)82(154)55(28)58-31(117(178)197-104)15-45(136)75(147)85(58)157)96-50(188-121)18-183-110(171)24-8-38(129)77(149)87(159)60(24)62-64(119(180)191-96)98( (1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-36-[5-({[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5,7,9,11,13,15,26,28,3 2805.9 23651312 BXGC0000065 5-p-Coumaroylquinic acid C16H18O8 BMRSEYFENKXDIS-OTCYKTEZSA-N O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1 (1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 338.31 6441280 CHEMBL284243 BXGC0000066 4-p-Coumaroylquinic acid C16H18O8 XWRHBGVVCOSNKO-OPGYGNEESA-N O[C@@H]1CC(O)(C(=O)O)C[C@@H](O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14?,16?/m1/s1 (3R,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 338.31 5281766 BXGC0000067 Feruloyl glucose C16H20O9 JWRQVQWBNRGGPK-HWKANZROSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+ 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 356.32 13962927 BXGC0000068 p-Coumaroylquinic acid C16H18O8 BMRSEYFENKXDIS-QHAYPTCMSA-N O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14+,16-/m1/s1 (1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 338.31 9945785 BXGC0000069 2,5-di-S-Glutathionyl caftaric acid C33H42N6O21S2 GZSQKAREDMZRNC-LZCJLJQNSA-N NC(CCC(=O)NC(CSC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=C1O)C(=O)NCC(O)=O)C(O)=O InChI=1S/C33H42N6O21S2/c34-13(30(52)53)2-4-18(40)38-15(28(50)36-8-20(42)43)10-61-17-7-12(1-6-22(46)60-26(33(58)59)25(49)32(56)57)27(24(48)23(17)47)62-11-16(29(51)37-9-21(44)45)39-19(41)5-3-14(35)31(54)55/h1,6-7,13-16,25-26,47-49H,2-5,8-11,34-35H2,(H,36,50 2-{[(2E)-3-[2,5-bis({[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl})-3,4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid 922.84 BXGC0000070 Caffeic acid ethyl ester C11H12O4 WDKYDMULARNCIS-GQCTYLIASA-N CCOC(=O)\C=C\C1=CC(O)=C(O)C=C1 InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 208.21 5317238 0XR 50029196 CHEMBL17347 BXGC0000071 2-S-Glutathionyl caftaric acid C23H27N3O15S FRUUTAANUZUTPG-QHHAFSJGSA-N NC(CCC(=O)NC(CSC1=C(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)C=CC(O)=C1O)C(=O)NCC(O)=O)C(O)=O InChI=1S/C23H27N3O15S/c24-10(21(35)36)3-5-13(28)26-11(20(34)25-7-14(29)30)8-42-19-9(1-4-12(27)16(19)32)2-6-15(31)41-18(23(39)40)17(33)22(37)38/h1-2,4,6,10-11,17-18,27,32-33H,3,5,7-8,24H2,(H,25,34)(H,26,28)(H,29,30)(H,35,36)(H,37,38)(H,39,40)/b6-2+ 2-{[(2E)-3-(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid 617.54 117842555 BXGC0000072 5-Feruloylquinic acid C17H20O9 RAGZUCNPTLULOL-KJJWLSQTSA-N COC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=CC=C1O InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1 (1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 368.34 9799386 CHEMBL3526659 BXGC0000073 4-Feruloylquinic acid C17H20O9 VTMFDSJJVNQXLT-KSQYBWRXSA-N COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C(O)=O)=CC=C1O InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15-,17+/m1/s1 (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 368.34 BXGC0000074 3-Feruloylquinic acid C17H20O9 RAGZUCNPTLULOL-KQJPBSFVSA-N COC1=CC(\C=C\C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(O)=O)=CC=C1O InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1 (1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 368.34 10133609 BXGC0000075 Ferulic acid 4-glucoside C16H20O9 IEMIRSXOYFWPFD-BJGSYIFTSA-N COC1=CC(\C=C\C(O)=O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3+/t11-,13-,14+,15-,16-/m1/s1 (2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid 356.32 13916049 CHEMBL3403684 BXGC0000076 p-Coumaroyl tartaric acid glucosidic ester C4H6O6 FEWJPZIEWOKRBE-LWMBPPNESA-N O[C@@H]([C@H](O)C(O)=O)C(O)=O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 (2S,3S)-2,3-dihydroxybutanedioic acid 150.09 439655 DB01694 TAR CHEMBL1200861 BXGC0000077 p-Coumaric acid ethyl ester C11H12O3 ZOQCEVXVQCPESC-VMPITWQZSA-N [H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OCC InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+ ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 192.21 676946 50428388 CHEMBL2074640 BXGC0000078 Hydroxycaffeic acid C9H8O5 RHGWNBSOWGUGPA-DUXPYHPUSA-N [H]\C(=C(\[H])C1=C(O)C(O)=C(O)C=C1)C(O)=O InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)/b4-2+ (2E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid 196.16 21889163 BXGC0000079 5-5'-Dehydrodiferulic acid C20H18O8 LBQZVWQOPFFQJI-GGWOSOGESA-N COC1=C(O)C(=CC(\C=C\C(O)=O)=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+ (2E)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid 386.35 5281770 BXGC0000080 5-8'-Dehydrodiferulic acid C20H18O8 DEPVSDIYICBTJE-FGDQGFBNSA-N COC1=CC(\C=C/C(O)=O)=CC(\C(=C/C2=CC(OC)=C(O)C=C2)C(O)=O)=C1O InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4-,14-8+ (2E)-2-{5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 386.35 BXGC0000081 1,2-Diferuloylgentiobiose C32H38O17 DTGPXHDRUSYIIK-ANORCUJWSA-N COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C32H38O17/c1-43-19-11-15(3-7-17(19)34)5-9-23(36)48-30-28(41)26(39)22(14-45-31-29(42)27(40)25(38)21(13-33)46-31)47-32(30)49-24(37)10-6-16-4-8-18(35)20(12-16)44-2/h3-12,21-22,25-35,38-42H,13-14H2,1-2H3/b9-5+,10-6+/t21-,22-,25-,26-,27+,28+,29-,30-,3 (2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 694.63 101758853 BXGC0000082 1-Sinapoyl-2,2'-diferuloylgentiobiose C43H48O21 JULNRMTUIWVSQY-KAVFSUIXSA-N COC1=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@H](OC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18,30-31,36-46,50-54H,19-20H2,1-4H (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyp 900.83 101758854 BXGC0000083 1,2,2'-Triferuloylgentiobiose C42H46O20 KHUQBGCNTVZZRF-BQCRRWLHSA-N COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C42H46O20/c1-54-27-16-21(4-10-24(27)44)7-13-32(47)60-39-37(52)35(50)30(19-43)58-41(39)57-20-31-36(51)38(53)40(61-33(48)14-8-22-5-11-25(45)28(17-22)55-2)42(59-31)62-34(49)15-9-23-6-12-26(46)29(18-23)56-3/h4-18,30-31,35-46,50-53H,19-20H2,1-3H3/b13- (2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyp 870.8 101758855 BXGC0000084 8-4'-Dehydrodiferulic acid C20H18O8 GGCXWTMEZZGUFT-WBZVOSOQSA-N COC1=C(O)C=CC(\C=C(\OC2=C(OC)C=C(\C=C/C(O)=O)C=C2)C(O)=O)=C1 InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5-,18-11+ (2E)-2-{4-[(1Z)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 386.35 BXGC0000085 5-8'-Benzofuran dehydrodiferulic acid C20H18O8 JTHPLBUVRLOJBB-ZZXKWVIFSA-N COC1=C2OC(C(C(O)=O)C2=CC(\C=C\C(O)=O)=C1)C1=CC=C(O)C(OC)=C1 InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3+ 5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 386.35 6079067 BXGC0000086 3,4-Diferuloylquinic acid C27H28O12 WCIDSNIXNCYSPH-HPMQQOSDSA-N COC1=CC(\C=C\C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)C(O)=O)=CC=C1O InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(35,26(33)34)13-19(30)25(22)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1 (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid 544.5 102036608 CHEMBL4210458 BXGC0000087 3,5-Diferuloylquinic acid C27H28O12 MOMSOBSYYRIFOP-FYOODVSHSA-N COC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@H]2O)C(O)=O)=CC=C1O InChI=1S/C27H28O12/c1-36-19-11-15(3-7-17(19)28)5-9-23(30)38-21-13-27(35,26(33)34)14-22(25(21)32)39-24(31)10-6-16-4-8-18(29)20(12-16)37-2/h3-12,21-22,25,28-29,32,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t21-,22-,25-,27+/m1/s1 (1S,3R,4S,5R)-1,4-dihydroxy-3,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid 544.5 BXGC0000088 Avenanthramide 2p C16H13NO5 QGUMNWHANDITDB-FPYGCLRLSA-N OC(=O)C1=CC(O)=CC=C1NC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+ 5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid 299.28 5281157 BXGC0000089 Avenanthramide 2c C16H13NO6 IDUUXROOZBOOPH-QHHAFSJGSA-N OC(=O)C1=CC(O)=CC=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1 InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+ 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-5-hydroxybenzoic acid 315.28 11723200 BXGC0000090 Avenanthramide 2f C17H15NO6 JXFZHMCSCYADIX-XVNBXDOJSA-N COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=C1 InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+ 5-hydroxy-2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]benzoic acid 329.3 10087955 BXGC0000091 p-Coumaroyl glycolic acid C11H10O5 RMPWEBYRPJQKNT-ZZXKWVIFSA-N OC(=O)COC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6,12H,7H2,(H,13,14)/b6-3+ 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid 222.19 101219702 BXGC0000092 Caffeoyl aspartic acid C13H13NO7 YNHFZQQNJPOYRC-DUXPYHPUSA-N OC(=O)CC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5,8,15-16H,6H2,(H,14,17)(H,18,19)(H,20,21)/b4-2+ 2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid 295.24 24891368 BXGC0000093 Avenanthramide K C16H13NO6 OSILFOKGSJBVLY-QHHAFSJGSA-N OC(=O)C1=CC=C(O)C=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1 InChI=1S/C16H13NO6/c18-10-3-4-11(16(22)23)12(8-10)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+ 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-4-hydroxybenzoic acid 315.28 10018570 BXGC0000094 24-Methylcholestanol ferulate C38H58O4 NLHPCZDTMWKEFC-CQDFPANQSA-N COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5C4CC[C@@]3([H])C2)[C@H](C)CCC(C)C(C)C)=C1 InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,28+,29+,30?,31-,32?,33?,37+, (2S,5S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 578.86 BXGC0000095 24-Methylcholesterol ferulate C38H56O4 SWIWTAJTJOYCTB-DYYHZVGDSA-N COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C5CC[C@H]([C@H](C)CCC(C)C(C)C)[C@@]5(C)CCC34)C2)=C1 InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,29+,30?,31-,32?,33?,37+,38-/ (2R,5S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 576.85 BXGC0000096 24-Methyllathosterol ferulate C38H56O4 OZCGBWSNAGOZDD-HATWAXMMSA-N COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5C4=CC[C@@]3([H])C2)[C@H](C)CCC(C)C(C)C)=C1 InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,13,16-17,22,24-26,28-29,31-33,39H,8-9,12,14-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,28+,29+,31-,32?, (2S,5S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 576.85 BXGC0000097 Schottenol 3-ferulate C39H58O4 BGOCOVGWMXAQCQ-ODEGBJFNSA-N CC[C@H](CC[C@@H](C)[C@H]1CCC2C3=CC[C@@]4([H])C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,14,17-18,23,25-26,28-30,32-34,40H,8-9,12-13,15-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,32 (2S,5S,7S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 590.88 BXGC0000098 24-Methylenecholestanol ferulate C38H56O4 DOIYKIUFHRPGDF-IGQWCCQJSA-N COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5C4CC[C@@]3([H])C2)[C@H](C)CCC(=C)C(C)C)=C1 InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24,26,28-33,39H,3,8-9,12-15,18-21,23H2,1-2,4-7H3/b17-11+/t26-,28+,29+,30?,31-,32?,33?,37 (2S,5S,7S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 576.85 BXGC0000099 3,4-Dihydroxyphenylacetic acid C8H8O4 CFFZDZCDUFSOFZ-UHFFFAOYSA-N OC(=O)CC1=CC(O)=C(O)C=C1 InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) 2-(3,4-dihydroxyphenyl)acetic acid 168.15 547 DB01702 DHY 52946 CHEMBL1284 BXGC0000100 Homoveratric acid C10H12O4 WUAXWQRULBZETB-UHFFFAOYSA-N COC1=CC=C(CC(O)=O)C=C1OC InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) 2-(3,4-dimethoxyphenyl)acetic acid 196.2 7139 BXGC0000101 Methoxyphenylacetic acid C9H10O3 DIWVBIXQCNRCFE-UHFFFAOYSA-N COC(C(O)=O)C1=CC=CC=C1 InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11) 2-methoxy-2-phenylacetic acid 166.17 107202 CHEMBL3182106 BXGC0000102 delta-Viniferin C28H22O6 LILPTCHQLRKZNG-LPGNHZEISA-N [H][C@@]1(OC2=C(C=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@]1([H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1 InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1 5-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 454.48 10095474 50259651 CHEMBL518935 BXGC0000103 7-Hydroxymatairesinol C20H22O7 ZZSOKNNVDKKSDE-LPHKOSDUSA-N COC1=CC(C[C@H]2COC(=O)C2[C@H](O)C2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C20H22O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18-19,21-23H,7,10H2,1-2H3/t13-,18?,19+/m0/s1 (4R)-3-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 374.38 101392635 BXGC0000104 Isohydroxymatairesinol C20H22O7 BTXZSJTULWTSJG-BIENJYKASA-N [H][C@@]1(CO)[C@H](OC(=O)[C@]1([H])CC1=CC(OC)=C(O)C=C1)C1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)22)7-13-14(10-21)19(27-20(13)24)12-4-6-16(23)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1 (3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one 374.38 11773212 CHEMBL513566 BXGC0000105 Secoisolariciresinol-sesquilignan C30H38O10 XPALWKWOFOYYIV-UHFFFAOYSA-N COC1=CC(CC(CO)C(CO)CC2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O InChI=1S/C30H38O10/c1-37-26-12-18(4-7-23(26)34)10-21(15-31)22(16-32)11-19-5-9-25(28(13-19)39-3)40-29(17-33)30(36)20-6-8-24(35)27(14-20)38-2/h4-9,12-14,21-22,29-36H,10-11,15-17H2,1-3H3 2-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol 558.62 59728532 BXGC0000106 Cyclolariciresinol C20H24O6 OGFXBIXJCWAUCH-KPHUOKFYSA-N COC1=CC2=C(C=C1O)[C@@H]([C@@H](CO)[C@H](CO)C2)C1=CC=C(O)C(OC)=C1 InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1 (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol 360.4 160521 50223783 CHEMBL399512 BXGC0000107 7-Oxomatairesinol C20H20O7 IHQUAAXBXPJDEX-FVRDMJKUSA-N COC1=CC(C[C@H]2COC(=O)C2C(=O)C2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18,21-22H,7,10H2,1-2H3/t13-,18?/m0/s1 (4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 372.37 BXGC0000108 Todolactol A C20H24O7 VUKYFJWPBAAZAU-UHFFFAOYSA-N COC1=CC(CC2C(O)OCC2C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C20H24O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19-24H,7,10H2,1-2H3 4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol 376.4 158029 BXGC0000109 Conidendrin C20H20O6 CAYMSCGTKZIVTN-PJIJBLCYSA-N COC1=CC2=C(C=C1O)[C@H]([C@@H]1COC(=O)[C@@H]1C2)C1=CC=C(O)C(OC)=C1 InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1 (3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one 356.37 72506 BXGC0000110 7-Hydroxysecoisolariciresinol C22H30O5 BBZFADZHJBEXSO-QQROTITISA-N CC[C@H](CC1=CC=C(O)C(OC)=C1)[C@H](CC)C(O)C1=CC=C(O)C(OC)=C1 InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10,12-13,15,17,22-25H,5-6,11H2,1-4H3/t15-,17+,22?/m1/s1 4-[(2R,3S)-2,3-diethyl-4-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-2-methoxyphenol 374.47 BXGC0000111 Lariciresinol-sesquilignan C30H36O10 MWGNJVCCJCKLGJ-UHFFFAOYSA-N COC1=CC(CC2COC(C2CO)C2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3 1-(4-hydroxy-3-methoxyphenyl)-2-(4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)propane-1,3-diol 556.6 BXGC0000112 Episesaminol C20H18O7 KQRXQIPRDKVZPW-ICCDWZQGSA-N [H][C@]12CO[C@@H](C3=CC4=C(OCO4)C=C3O)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1 InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20-/m0/s1 6-[(1R,3aR,4S,6aR)-4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol 370.35 14150057 BXGC0000113 4-Vinylsyringol C15H14O3 WBBHYMRWGHBXLS-BQYQJAHWSA-N COC1=CC(\C=C\C2=CC=CC=C2)=CC(O)=C1O InChI=1S/C15H14O3/c1-18-14-10-12(9-13(16)15(14)17)8-7-11-5-3-2-4-6-11/h2-10,16-17H,1H3/b8-7+ 3-methoxy-5-[(E)-2-phenylethenyl]benzene-1,2-diol 242.27 24148525 BXGC0000114 Mellein C10H10O3 KWILGNNWGSNMPA-ZCFIWIBFSA-N C[C@@H]1CC2=CC=CC(O)=C2C(=O)O1 InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1 (3R)-8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one 178.18 114679 CHEMBL499303 BXGC0000115 2-Methoxy-5-prop-1-enylphenol C10H12O2 LHJZSWVADJCBNI-UHFFFAOYSA-N COC1=C(O)C=C(C=CC)C=C1 InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3 2-methoxy-5-(prop-1-en-1-yl)phenol 164.2 596370 BXGC0000116 1,4-Naphtoquinone C10H6O2 FRASJONUBLZVQX-UHFFFAOYSA-N O=C1C=CC(=O)C2=CC=CC=C12 InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H 1,4-dihydronaphthalene-1,4-dione 158.15 8530 24776 CHEMBL55934 BXGC0000117 Hydroxytyrosol acetate C10H12O4 FGJGLFPNIZXRLV-UHFFFAOYSA-N CC(=O)OCCC1=CC(O)=C(O)C=C1 InChI=1S/C10H12O4/c1-7(11)14-5-4-8-2-3-9(12)10(13)6-8/h2-3,6,12-13H,4-5H2,1H3 2-(3,4-dihydroxyphenyl)ethyl acetate 196.2 155240 CHEMBL3093465 BXGC0000118 p-HPEA-AC C10H12O3 LDLOCPJLLDCCGO-UHFFFAOYSA-N CC(=O)OCCC1=CC=C(O)C=C1 InChI=1S/C10H12O3/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5,12H,6-7H2,1H3 2-(4-hydroxyphenyl)ethyl acetate 180.2 637753 CHEMBL3942157 BXGC0000119 3,4-DHPEA-EA C19H22O8 BIWKXNFEOZXNLX-SQOYHTLWSA-N COC(=O)C1=CO[C@@H](O)\C(=C/C)[C@@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1 InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-/t13-,19+/m0/s1 methyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate 378.37 124202093 BXGC0000120 p-HPEA-EDA C17H20O5 VPOVFCBNUOUZGG-VVHNFQOZSA-N [H]\C(C)=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1 InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2- 2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate 304.34 16681728 BXGC0000121 Oleuropein-aglycone C19H22O8 BIWKXNFEOZXNLX-BBHIFXBUSA-N COC(=O)C1=CO[C@@H](O)\C(=C\C)[C@@H]1CC(=O)OCCC1=CC(O)=C(O)C=C1 InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1 methyl (2R,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate 378.37 56842347 BXGC0000122 Ligstroside-aglycone C19H22O7 ZJRZKUMVZLKDPM-HARHXEFRSA-N COC(=O)C1=CO[C@@H](O)\C(=C\C)[C@@H]1CC(=O)OCCC1=CC=C(O)C=C1 InChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7,11,15,19-20,23H,8-10H2,1-2H3/b14-3+/t15-,19+/m0/s1 methyl (2R,3E,4S)-3-ethylidene-2-hydroxy-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate 362.37 102252771 BXGC0000123 5-Pentacosenylresorcinol C31H54O2 VURYBPDWGJKISB-OCOZRVBESA-N CCCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1 InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h24-28,32-33H,2-23H2,1H3/b25-24+ 5-[(1E)-pentacos-1-en-1-yl]benzene-1,3-diol 458.76 122421239 BXGC0000124 5-Tricosenylresorcinol C29H50O2 MCDSNVQSEUOTPK-GHVJWSGMSA-N CCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1 InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h22-26,30-31H,2-21H2,1H3/b23-22+ 5-[(1E)-tricos-1-en-1-yl]benzene-1,3-diol 430.71 122421212 BXGC0000125 3-Methylcatechol C7H8O2 PGSWEKYNAOWQDF-UHFFFAOYSA-N CC1=CC=CC(O)=C1O InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 3-methylbenzene-1,2-diol 124.14 340 DB03454 MBD CHEMBL1173328 BXGC0000126 4-Ethylphenol C8H10O HXDOZKJGKXYMEW-UHFFFAOYSA-N CCC1=CC=C(O)C=C1 InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 4-ethylphenol 122.16 31242 ETY CHEMBL108475 BXGC0000127 3'-Methoxyacetophenone C9H10O2 BAYUSCHCCGXLAY-UHFFFAOYSA-N COC1=CC(=CC=C1)C(C)=O InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3 1-(3-methoxyphenyl)ethan-1-one 150.17 11460 BXGC0000128 2,3-Dihydroxy-1-guaiacylpropanone C10H12O5 UTXNRISXYKZJTH-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C(=O)C(O)CO InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3 2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one 212.2 15765124 CHEMBL590536 BXGC0000129 Nuatigenin C27H42O4 NELZMZLNTYWIPD-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(CO)O1 InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3 5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-16'-ol 430.62 4483042 BXGC0000130 Estradiol C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 (1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5-triene-5,14-diol 272.38 5757 DB00783 EST 17292 CHEMBL135 BXGC0000131 4',7-Dihydroxy-2',5-dimethoxyisoflavone C17H14O6 YUJPVHPOLZJUES-UHFFFAOYSA-N COC1=CC(O)=CC2=C1C(=O)C(=CO2)C1=C(OC)C=C(O)C=C1 InChI=1S/C17H14O6/c1-21-13-5-9(18)3-4-11(13)12-8-23-15-7-10(19)6-14(22-2)16(15)17(12)20/h3-8,18-19H,1-2H3 7-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-5-methoxy-4H-chromen-4-one 314.29 131750846 BXGC0000132 Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] C51H82O21 UQSVUVUFOGJARD-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-38(59)35(56)33(54)22(3)64-45)41(62)43(31(18-53)68-48)70-46-40(61)37(58)42(23(4)65-46)69-47-39(60)36(57)34(55)30(17-52)67-4 2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)ox 1031.18 13964437 BXGC0000133 Dioscin C45H72O16 SLKDWTBGYHJQNM-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-41-37(53)35(51)38(29(17-46)58-41)59-42-39(34(50)32(48)22(4)56-42)60-40-36(52)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 869.04 BXGC0000134 Collettiside I C33H52O8 WXMARHKAXWRNDM-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3 2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxane-3,4,5-triol 576.76 12314556 BXGC0000135 Deltonin C45H72O17 OLAMGHNQGZIWHZ-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1- 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 885.04 4483040 BXGC0000136 Yamogenin C27H42O3 WQLVFSAGQJTQCK-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-16'-ol 414.62 234096 BXGC0000137 Ophiopogonin C' C39H62O12 HDXIQHTUNGFJIC-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 722.9 4483248 BXGC0000138 Erythritol C4H10O4 UNXHWFMMPAWVPI-UHFFFAOYSA-N OCC(O)C(O)CO InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2 (2R,3S)-butane-1,2,3,4-tetrol 122.12 8998 CHEMBL402812 BXGC0000139 Prenyl acetate C7H12O2 XXIKYCPRDXIMQM-UHFFFAOYSA-N CC(C)=CCOC(C)=O InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3 3-methylbut-2-en-1-yl acetate 128.17 14489 CHEMBL3560443 BXGC0000140 Phytic acid C6H18O24P6 IMQLKJBTEOYOSI-GPIVLXJGSA-N OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6- {[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid 660.04 IHP CHEMBL1233511 BXGC0000141 Asparagoside B C33H56O9 FBJYDOQUXQMQSS-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3 2-(4-{6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 596.79 131750847 BXGC0000142 6-Hydroxykaempferol C15H10O7 LFPHMXIOQBBTSS-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(O)=C2O InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)15-14(21)13(20)10-9(22-15)5-8(17)11(18)12(10)19/h1-5,16-19,21H 3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 302.24 5281638 CHEMBL455504 BXGC0000143 (3beta,5alpha)-Ergosta-7,23-dien-3-ol C28H46O KAQGTARNAVQLMK-FBCYGCLPSA-N CC(C)C(\C)=C\CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,10,18,20-22,24-26,29H,8-9,11-17H2,1-6H3/b19-7+ 14-[(4E)-5,6-dimethylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 398.66 131750848 BXGC0000144 Angelicolide C24H28O4 LSDFCPDLBLFHAT-UHFFFAOYSA-N CCCC1C(CCC)C2(OC(=O)C3=C2CCC=C3)C11OC(=O)C2=C1CCC=C2 InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3 3',4'-dipropyl-6,6'',7,7''-tetrahydro-3H,3''H-dispiro[2-benzofuran-1,1'-cyclobutane-2',1''-[2]benzofuran]-3,3''-dione 380.48 494308 BXGC0000145 L-Malic acid caffeate C13H12O8 PMKQSEYPLQIEAY-DUXPYHPUSA-N OC(=O)CC(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+ 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid 296.23 6124299 CHEMBL393293 BXGC0000146 1-Methoxyphaseollidin C21H22O5 YKTZRMXYANFKQR-UHFFFAOYSA-N COC1=C2C3OC4=C(C=CC(O)=C4CC=C(C)C)C3COC2=CC(O)=C1 InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3 3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol 354.4 44257468 BXGC0000147 (3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol C27H46O2 MPCLLXXLNXORCU-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-ene-5,8-diol 402.65 12314054 BXGC0000148 Asparagoside F C50H82O22 JGMVGSROWHLFSW-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1 InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-47-40(62)43(71-45-38(60)35(57)34(56)29(15-51)66-45)42(31(17-53)68-47)70-46-39(61)36(58)41(30(16-52)67-46)69-44-37(59)33(55)27(54)19-63-4 2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4 1035.17 131750849 BXGC0000149 1-Hydroxy-3-methoxy-10-methylacridone C15H13NO3 OCUBFJMZYYIVBO-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=CC=CC=C1N2C InChI=1S/C15H13NO3/c1-16-11-6-4-3-5-10(11)15(18)14-12(16)7-9(19-2)8-13(14)17/h3-8,17H,1-2H3 1-hydroxy-3-methoxy-10-methyl-9,10-dihydroacridin-9-one 255.27 5377412 CHEMBL1094824 BXGC0000150 Citpressine I C16H15NO5 OQMSMWRXIZYYNR-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC)=C(O)C=C1 InChI=1S/C16H15NO5/c1-17-10-6-8(21-2)7-12(19)13(10)15(20)9-4-5-11(18)16(22-3)14(9)17/h4-7,18-19H,1-3H3 1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one 301.29 5494827 CHEMBL455602 BXGC0000151 Citpressine II C17H17NO5 CHCYJKZBXNSGCG-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC)=C(OC)C=C1 InChI=1S/C17H17NO5/c1-18-11-7-9(21-2)8-12(19)14(11)16(20)10-5-6-13(22-3)17(23-4)15(10)18/h5-8,19H,1-4H3 1-hydroxy-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one 315.32 5494828 BXGC0000152 3,6-Ditigloyloxytropan-7-ol C18H27NO5 FRQMNJFBOJQRAQ-JMQWPVDRSA-N C\C=C(/C)C(=O)OC1C(O)C2CC(CC1N2C)OC(=O)C(\C)=C\C InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+ 7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate 337.41 12960452 BXGC0000153 Gravacridonediol C19H19NO5 RQAGSTDFTGSIGB-UHFFFAOYSA-N CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(C)(O)CO)C=C2O InChI=1S/C19H19NO5/c1-19(24,9-21)15-7-11-14(25-15)8-13(22)16-17(11)20(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,21-22,24H,7,9H2,1-2H3 2-(1,2-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 341.36 5317836 CHEMBL562500 BXGC0000154 Gravacridonediol methyl ether C20H21NO5 YYTVGIBSAJVHGD-UHFFFAOYSA-N COCC(C)(O)C1CC2=C(O1)C=C(O)C1=C2N(C)C2=C(C=CC=C2)C1=O InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3 5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 355.38 5317837 CHEMBL560820 BXGC0000155 Gravacridonediol glucoside C25H29NO10 JWQLKRFRUYIERF-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O)C=C2O InChI=1S/C25H29NO10/c1-25(33,10-34-24-23(32)22(31)21(30)16(9-27)36-24)17-7-12-15(35-17)8-14(28)18-19(12)26(2)13-6-4-3-5-11(13)20(18)29/h3-6,8,16-17,21-24,27-28,30-33H,7,9-10H2,1-2H3 5-hydroxy-2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 503.5 131750850 BXGC0000156 Gravacridonolchlorine C19H18ClNO5 OYGSTYGNRLPAMK-UHFFFAOYSA-N CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(Cl)(CO)CO)C=C2O InChI=1S/C19H18ClNO5/c1-21-12-5-3-2-4-10(12)18(25)16-13(24)7-14-11(17(16)21)6-15(26-14)19(20,8-22)9-23/h2-5,7,15,22-24H,6,8-9H2,1H3 2-(2-chloro-1,3-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 375.8 5317838 BXGC0000157 Gravacridonetriol C19H19NO6 GJDBWKOONRHBIM-UHFFFAOYSA-N CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(C1)C(O)(CO)CO)C=C2O InChI=1S/C19H19NO6/c1-20-12-5-3-2-4-10(12)18(24)16-13(23)7-14-11(17(16)20)6-15(26-14)19(25,8-21)9-22/h2-5,7,15,21-23,25H,6,8-9H2,1H3 5-hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 357.36 21586648 CHEMBL556882 BXGC0000158 Gravacridonetriol glucoside C25H29NO11 BFVREXFWNFMMSF-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(O)(CO)COC1OC(CO)C(O)C(O)C1O)C=C2O InChI=1S/C25H29NO11/c1-26-13-5-3-2-4-11(13)20(30)18-14(29)7-15-12(19(18)26)6-17(36-15)25(34,9-28)10-35-24-23(33)22(32)21(31)16(8-27)37-24/h2-5,7,16-17,21-24,27-29,31-34H,6,8-10H2,1H3 2-(1,2-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 519.5 131750851 BXGC0000159 5-Methoxynoracronycine C20H19NO4 UNXDMEUOZWETRG-UHFFFAOYSA-N COC1=CC=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CC(C)(C)O3)C2=O InChI=1S/C20H19NO4/c1-20(2)9-8-11-15(25-20)10-13(22)16-18(11)21(3)17-12(19(16)23)6-5-7-14(17)24-4/h5-10,22H,1-4H3 11-hydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one 337.37 14463134 CHEMBL3754791 BXGC0000160 Amphibine H C33H43N5O6 KLYKBXVHBJWDJF-JQIJEIRASA-N COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(\N=C(/O)C(C)N(C)C)C(C)C InChI=1S/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14+ (Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,?]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid 605.72 51029223 BXGC0000161 Nummularine B C32H41N5O6 ZAVCUVYFGQXSRX-FYWRMAATSA-N CNC(C)C(\O)=N\C(C(C)C)C(=O)N1CCC2OC3=CC=C(OC)C(=C3)\C=C\N=C(O)/C(CC3=CC=CC=C3)\N=C(O)/C12 InChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13+ (Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,?]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(methylamino)propimidic acid 591.7 51017057 BXGC0000162 Mucronine D C37H51N5O6 YTPWZBXRZAQHQB-VLGSPTGOSA-N CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C/NC1=O InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16- (Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,?]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid 661.83 16058117 BXGC0000163 Nummularine A C36H49N5O6 BZZQDUJJXJCFBF-ICFOKQHNSA-N CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC)OC2=CC=C(OC)C(=C2)\C=C/NC1=O InChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15- (Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,?]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(methylamino)-3-phenylpropimidic acid 647.8 102272624 BXGC0000164 Oxoglaucine C20H17NO5 ZYKCETVKVRJFGD-UHFFFAOYSA-N COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(=NC=C3)C2=O InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3 4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one 351.35 97662 52491 CHEMBL470881 BXGC0000165 Mauritine A C32H41N5O5 OGCOHPMZUTVUAD-ICFOKQHNSA-N CC(C)C(\N=C(/O)C(C)N(C)C)C(=O)N1CCC2OC3=CC=C(C=C3)\C=C/N=C(O)\C(CC3=CC=CC=C3)\N=C(O)/C12 InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15- (Z)-N-{1-[(8E,11E,13Z)-10-benzyl-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.03,?]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-3-methyl-1-oxobutan-2-yl}-2-(dimethylamino)propimidic acid 575.7 5319311 BXGC0000166 Ceanothine B C29H36N4O4 IDZLSIWTJUALRQ-NXVVXOECSA-N CC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC(=O)C1NC(=O)C1CCCN1C InChI=1S/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/b16-15- N-[(10Z)-7-benzyl-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide 504.62 5855405 BXGC0000167 Ceanothine C C26H38N4O4 VAPUILOXKWGXSJ-SEYXRHQNSA-N CC(C)CC1NC(=O)C(NC(=O)C2CCCN2C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C InChI=1S/C26H38N4O4/c1-16(2)15-20-24(31)27-13-12-18-8-10-19(11-9-18)34-23(17(3)4)22(26(33)28-20)29-25(32)21-7-6-14-30(21)5/h8-13,16-17,20-23H,6-7,14-15H2,1-5H3,(H,27,31)(H,28,33)(H,29,32)/b13-12- 1-methyl-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pyrrolidine-2-carboxamide 470.6 131750853 BXGC0000168 Ceanothine D C27H40N4O4 HURFCPCPTXOVJN-YPKPFQOOSA-N CCC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC(C)C)NC(=O)C1NC(=O)C1CCCN1C InChI=1S/C27H40N4O4/c1-6-18(4)24-23(30-26(33)22-8-7-15-31(22)5)27(34)29-21(16-17(2)3)25(32)28-14-13-19-9-11-20(35-24)12-10-19/h9-14,17-18,21-24H,6-8,15-16H2,1-5H3,(H,28,32)(H,29,34)(H,30,33)/b14-13- N-[(10Z)-3-(butan-2-yl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide 484.63 131750854 BXGC0000169 Ceanothine E C34H40N4O4 KCFAADIKGBVBFW-VXPUYCOJSA-N CC(C)CC1\N=C(O)/C(\N=C(/O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/N=C1/O)C1=CC=CC=C1 InChI=1S/C34H40N4O4/c1-23(2)21-28-32(39)35-20-19-24-15-17-27(18-16-24)42-31(26-13-9-6-10-14-26)30(34(41)36-28)37-33(40)29(38(3)4)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19- (Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropimidic acid 568.71 16058115 BXGC0000170 beta1-Tomatidine C45H75NO17 DMUPZSDWJVULSC-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 902.07 76517846 BXGC0000171 Blepharin C14H17NO8 PYQSUTLVBSTCSK-UHFFFAOYSA-N OCC1OC(OC2OC3=CC=CC=C3NC2=O)C(O)C(O)C1O InChI=1S/C14H17NO8/c16-5-8-9(17)10(18)11(19)13(22-8)23-14-12(20)15-6-3-1-2-4-7(6)21-14/h1-4,8-11,13-14,16-19H,5H2,(H,15,20) 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 327.29 14605136 BXGC0000172 Murrayenol C30H46O4 IXMBCIFWOAKVNY-UHFFFAOYSA-N CC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3 5-(3,3-dimethyloxiran-2-yl)-3-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-3,9-dien-14-yl}oxolan-2-ol 470.68 73086673 BXGC0000173 Geranyl glucoside C16H28O6 RMMXLHZEVYNSJO-XFFZJAGNSA-N CC(C)=CCC\C(C)=C/COC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7- 2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 316.39 18688993 BXGC0000174 Geranyl apiosyl-glucoside C21H36O10 RFFYIBOJHUSIGD-QPEQYQDCSA-N CC(C)=CCC\C(C)=C/COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C21H36O10/c1-12(2)5-4-6-13(3)7-8-28-19-17(25)16(24)15(23)14(31-19)9-29-20-18(26)21(27,10-22)11-30-20/h5,7,14-20,22-27H,4,6,8-11H2,1-3H3/b13-7- 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol 448.5 131750855 BXGC0000175 Geranyl arabinofuranosyl-glucoside C21H36O10 AWDKYYYAAQQLEF-GHXNOFRVSA-N CC(C)=CCC\C(C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7- 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}oxane-3,4,5-triol 448.5 18688995 BXGC0000176 Geranyl rhamnosyl-glucoside C22H38O10 YZJBMONDZNACEV-WQLSENKSSA-N CC1OC(OCC2OC(OC\C=C(\C)CCC=C(C)C)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C22H38O10/c1-11(2)6-5-7-12(3)8-9-29-21-20(28)18(26)16(24)14(32-21)10-30-22-19(27)17(25)15(23)13(4)31-22/h6,8,13-28H,5,7,9-10H2,1-4H3/b12-8- 2-[(6-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol 462.53 131750856 BXGC0000177 Geranyl 3-methylbutanoate C15H26O2 SOUKTGNMIRUIQN-ZROIWOOFSA-N CC(C)CC(=O)OC\C=C(\C)CCC=C(C)C InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9- (2Z)-3,7-dimethylocta-2,6-dien-1-yl 3-methylbutanoate 238.37 6429039 BXGC0000178 Geranyl hexanoate C16H28O2 ARVSCQUZFFSNKF-QINSGFPZSA-N CCCCCC(=O)OC\C=C(\C)CCC=C(C)C InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12- (2Z)-3,7-dimethylocta-2,6-dien-1-yl hexanoate 252.39 12571389 BXGC0000179 (E)-Ribosylzeatin arabinosyl-(1->4)-[galactosyl-(1->2)-galactosyl-(1->3)-arabinoyl-(1->3)]-galactoside C43H67N5O28 WLKVBNIHWHTLAI-XNJYKOPJSA-N C\C(COC1OC(CO)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2O)C1O)=C/CNC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1 InChI=1S/C43H67N5O28/c1-13(2-3-44-36-20-37(46-11-45-36)48(12-47-20)38-27(61)24(58)15(4-49)68-38)9-66-40-31(65)34(33(19(8-53)71-40)74-39-28(62)21(55)14(54)10-67-39)75-42-30(64)32(18(7-52)72-42)73-43-35(26(60)23(57)17(6-51)70-43)76-41-29(63)25(59)22(56)16(5 2-{[2-({5-[(2-{[(2E)-4-({9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)-2-methylbut-2-en-1-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl}oxy)-4,5-dihydroxy- 1102.01 131750857 BXGC0000180 Galactosyl 4-hydroxyproline C11H19NO8 GUEWQMQDXXTGGY-UHFFFAOYSA-N OCC1OC(OC(=O)C2CC(O)CN2)C(O)C(O)C1O InChI=1S/C11H19NO8/c13-3-6-7(15)8(16)9(17)11(19-6)20-10(18)5-1-4(14)2-12-5/h4-9,11-17H,1-3H2 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxypyrrolidine-2-carboxylate 293.27 131750858 BXGC0000181 4-Hydroxyproline galactoside C11H19NO8 OJEYXWIZDRJBDC-UHFFFAOYSA-N OCC1OC(OC2CNC(C2)C(O)=O)C(O)C(O)C1O InChI=1S/C11H19NO8/c13-3-6-7(14)8(15)9(16)11(20-6)19-4-1-5(10(17)18)12-2-4/h4-9,11-16H,1-3H2,(H,17,18) 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyrrolidine-2-carboxylic acid 293.27 131750859 BXGC0000182 N-Phenylacetylaspartic acid C12H13NO5 SVFKZPQPMMZHLZ-UHFFFAOYSA-N OC(=O)CC(NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) 2-(2-phenylacetamido)butanedioic acid 251.24 562665 BXGC0000183 N-Feruloylglycyl-L-phenylalanine C21H22N2O6 RMZPPYWIJILVLC-CSKARUKUSA-N COC1=C(O)C=CC(\C=C\C(\O)=N\C\C(O)=N\C(CC2=CC=CC=C2)C(O)=O)=C1 InChI=1S/C21H22N2O6/c1-29-18-12-15(7-9-17(18)24)8-10-19(25)22-13-20(26)23-16(21(27)28)11-14-5-3-2-4-6-14/h2-10,12,16,24H,11,13H2,1H3,(H,22,25)(H,23,26)(H,27,28)/b10-8+ 2-[(Z)-{1-hydroxy-2-[(Z)-[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino]ethylidene}amino]-3-phenylpropanoic acid 398.41 131750860 BXGC0000184 Betavulgaroside I C47H70O20 UOGGJUUNBPSGHY-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-31(54)32-33(34(64-37)35(55)56)67-47(60,38(57)58)40(65-32)61-20-27(49)50/h8,22-26,28-34,36-3 7-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5 955.05 85099121 BXGC0000185 5Z-Octenyl acetate C10H18O2 NBYQSRDPBAVRDT-PLNGDYQASA-N CC\C=C/CCCCOC(C)=O InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h4-5H,3,6-9H2,1-2H3/b5-4- (5Z)-oct-5-en-1-yl acetate 170.25 5352838 BXGC0000186 (R)-1,3-Octanediol C8H18O2 DCTMXCOHGKSXIZ-UHFFFAOYSA-N CCCCCC(O)CCO InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3 octane-1,3-diol 146.23 90927 BXGC0000187 (R)-1-O-b-D-glucopyranosyl-1,3-octanediol C14H28O7 PDTNYXYWXDHHEM-UHFFFAOYSA-N CCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C14H28O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h9-19H,2-8H2,1H3 2-(hydroxymethyl)-6-[(3-hydroxyoctyl)oxy]oxane-3,4,5-triol 308.37 14213498 BXGC0000188 Salsolinol C10H13NO2 IBRKLUSXDYATLG-UHFFFAOYSA-N CC1NCCC2=C1C=C(O)C(O)=C2 InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol 179.22 54456 50291684 CHEMBL416732 BXGC0000189 7-Acetoxy-2-methylisoflavone C18H14O4 DPIAJERHFDBLPT-UHFFFAOYSA-N CC(=O)OC1=CC=C2C(=O)C(=C(C)OC2=C1)C1=CC=CC=C1 InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3 2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl acetate 294.3 268208 51735 CHEMBL243089 BXGC0000190 Moupinamide C18H19NO4 NPNNKDMSXVRADT-WEVVVXLNSA-N COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC=C1O InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 313.35 5280537 CHEMBL206555 BXGC0000191 Tyramine C8H11NO DZGWFCGJZKJUFP-UHFFFAOYSA-N NCCC1=CC=C(O)C=C1 InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 137.18 5610 AEF 29135 CHEMBL11608 BXGC0000192 N-[2-(4-Hydroxyphenyl)ethyl]benzamide C15H15NO2 MUCNBPCTSRYLCB-UHFFFAOYSA-N O\C(=N/CCC1=CC=C(O)C=C1)C1=CC=CC=C1 InChI=1S/C15H15NO2/c17-14-8-6-12(7-9-14)10-11-16-15(18)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,16,18) (Z)-N-[2-(4-hydroxyphenyl)ethyl]benzene-1-carboximidic acid 241.29 577614 50136873 CHEMBL152297 BXGC0000193 N-Methyltyramine C9H13NO AXVZFRBSCNEKPQ-UHFFFAOYSA-N CNCCC1=CC=C(O)C=C1 InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3 4-[2-(methylamino)ethyl]phenol 151.21 9727 BXGC0000194 Sanguinarine C20H14NO4 INVGWHRKADIJHF-UHFFFAOYSA-N C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,1?.0?,?.01?,22.01?,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaen-24-ium 332.33 5154 SAU 25525 CHEMBL417799 BXGC0000195 O-Methylcorypalline C12H17NO2 TXPPKWZEHFNZOE-UHFFFAOYSA-N COC1=CC2=C(CN(C)CC2)C=C1OC InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline 207.27 27694 50014648 CHEMBL1196025 BXGC0000196 alpha-Solanigrine C27H43NO2 KWVISVAMQJWJSZ-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidin]-18-en-16-ol 413.64 5250 CHEMBL1964743 BXGC0000197 gamma2-Solamarine C39H63NO11 KRQDMAXNTWLTDZ-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 721.92 3479482 BXGC0000198 2'-Hydroxydaidzein C15H10O5 ZCTNPCRBEWXCGP-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H 3-(2,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one 270.24 5280520 50142193 CHEMBL6694 BXGC0000199 Solacauline C43H69NO14 WNUZFFNCQHQMDD-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OCC(OC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3 2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 824.01 131750862 BXGC0000200 (E,E)-Trichostachine C16H17NO3 GQIJYUMTOUBHSH-IJIVKGSJSA-N O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCC1 InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+ (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one 271.31 636537 CHEMBL1087296 BXGC0000201 L-Tyrosine C9H11NO3 OUYCCCASQSFEME-UHFFFAOYSA-N NC(CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid 181.19 1153 92702 CHEMBL108615 BXGC0000202 Papaverine C20H21NO4 XQYZDYMELSJDRZ-UHFFFAOYSA-N COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1 InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline 339.39 4680 DB01113 EV1 14754 CHEMBL19224 BXGC0000203 Piperine C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one 285.34 638024 DB12582 AYR 50148573 CHEMBL43185 BXGC0000204 Theophylline C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N CN1C2=C(NC=N2)C(=O)N(C)C1=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 180.16 2153 DB00277 TEP 10847 CHEMBL190 BXGC0000205 Theobromine C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 180.16 5429 DB01412 37T 50014260 CHEMBL1114 BXGC0000206 Sinapine C16H24NO5 HUJXHFRXWWGYQH-UHFFFAOYSA-O COC1=CC(\C=C/C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 (2-{[(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium 310.37 89287 BXGC0000207 xi-1-(3,4-Dihydroxyphenyl)-1,2-ethanediol C8H10O4 MTVWFVDWRVYDOR-UHFFFAOYSA-N OCC(O)C1=CC(O)=C(O)C=C1 InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 4-(1,2-dihydroxyethyl)benzene-1,2-diol 170.16 91528 BXGC0000208 Chlorogenoquinone C16H16O9 ITENTBHADJNDDH-RQOWECAXSA-N OC1CC(O)(CC(OC(=O)\C=C/C2=CC(=O)C(=O)C=C2)C1O)C(O)=O InChI=1S/C16H16O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23)/b4-2- 3-{[(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid 352.29 131750865 BXGC0000209 L-Saccharopine C11H20N2O6 ZDGJAHTZVHVLOT-UHFFFAOYSA-N NC(CCCCNC(CCC(O)=O)C(O)=O)C(O)=O InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) (2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid 276.29 1087 BXGC0000210 4-Hydroxycitrulline C6H13N3O4 WSFLFFUIEVIDJY-UHFFFAOYSA-N NC(CC(O)CNC(O)=N)C(O)=O InChI=1S/C6H13N3O4/c7-4(5(11)12)1-3(10)2-9-6(8)13/h3-4,10H,1-2,7H2,(H,11,12)(H3,8,9,13) 2-amino-4-hydroxy-5-[(C-hydroxycarbonimidoyl)amino]pentanoic acid 191.19 87253507 BXGC0000211 L-Stachydrine C7H13NO2 CMUNUTVVOOHQPW-LURJTMIESA-N C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate 143.18 115244 DB04284 CHEMBL1456892 BXGC0000212 L-Valine C5H11NO2 KZSNJWFQEVHDMF-UHFFFAOYSA-N CC(C)C(N)C(O)=O InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) (2S)-2-amino-3-methylbutanoic acid 117.15 1182 CHEMBL11257 BXGC0000213 Indicaxanthin C14H16N2O6 RJIIQBYZGJSODH-UHFFFAOYSA-N OC(=O)C1C\C(=C/C=[N+]2\CCCC2C([O-])=O)C=C(N1)C(O)=O InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22) (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-1?f?-pyrrolidin-1-ylium-2-carboxylate 308.29 4480892 BXGC0000214 L-3-Aminodihydro-2(3H)-furanone C4H7NO2 QJPWUUJVYOJNMH-UHFFFAOYSA-N NC1CCOC1=O InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2 3-aminooxolan-2-one 101.1 73509 BXGC0000215 Cucurbic acid C12H20O3 LYSGIJUGUGJIPS-ONEGZZNKSA-N CC\C=C\CC1C(O)CCC1CC(O)=O InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3+ 2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetic acid 212.29 6123064 BXGC0000216 (+)-threo-2-Amino-3,4-dihydroxybutanoic acid C4H9NO4 JBNUARFQOCGDRK-UHFFFAOYSA-N NC(C(O)CO)C(O)=O InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9) 2-amino-3,4-dihydroxybutanoic acid 135.12 3914727 BXGC0000217 N-Jasmonoylisoleucine C18H29NO4 IBZYPBGPOGJMBF-VOTSOKGWSA-N CC\C=C\CC1C(CC(=O)NC(C(C)CC)C(O)=O)CCC1=O InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+ 3-methyl-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)pentanoic acid 323.43 14455502 BXGC0000218 L-Lysine C6H14N2O2 KDXKERNSBIXSRK-YFKPBYRVSA-N NCCCC[C@H](N)C(O)=O InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 (2S)-2,6-diaminohexanoic acid 146.19 5962 DB00123 CHEMBL8085 BXGC0000219 N6-Acetyl-L-lysine C8H16N2O3 DTERQYGMUDWYAZ-UHFFFAOYSA-N CC(=O)NCCCCC(N)C(O)=O InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) (2S)-2-amino-6-acetamidohexanoic acid 188.22 265949 BXGC0000220 1-(3,4-Dimethoxyphenyl)ethanone C10H12O3 IQZLUWLMQNGTIW-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C(C)=O InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3 1-(3,4-dimethoxyphenyl)ethan-1-one 180.2 14328 CHEMBL4218890 BXGC0000221 L-N-(3-Carboxypropyl)glutamine C9H16N2O5 MKYPKZSGLSOGLL-UHFFFAOYSA-N NC(CCC(O)=NCCCC(O)=O)C(O)=O InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16) 2-amino-4-[(3-carboxypropyl)-C-hydroxycarbonimidoyl]butanoic acid 232.23 355553 CHEMBL269574 BXGC0000222 gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine C14H23N3O8S JQWABENXVMJJMW-UHFFFAOYSA-N CC(CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=O InChI=1S/C14H23N3O8S/c1-7(13(22)23)5-26-6-9(12(21)16-4-11(19)20)17-10(18)3-2-8(15)14(24)25/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25) 2-amino-4-({2-[(2-carboxy-2-methylethyl)sulfanyl]-1-[(carboxymethyl)carbamoyl]ethyl}carbamoyl)butanoic acid 393.41 20140672 BXGC0000223 Homoglutathione C11H19N3O6S HKBNQXMLSMKLJV-UHFFFAOYSA-N NC(CC\C(O)=N\C(CS)C(\O)=N\CCC(O)=O)C(O)=O InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20) 2-amino-4-[(Z)-{1-[(Z)-(2-carboxyethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl]butanoic acid 321.35 3375152 BXGC0000224 N-gamma-L-Glutamyl-L-isoleucine C11H20N2O5 SNCKGJWJABDZHI-UHFFFAOYSA-N CCC(C)C(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) (2S,3S)-2-[(4S)-4-amino-4-carboxybutanamido]-3-methylpentanoic acid 260.29 14253342 BXGC0000225 N-gamma-L-Glutamyl-L-valine C10H18N2O5 AQAKHZVPOOGUCK-UHFFFAOYSA-N CC(C)C(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) (2S)-2-amino-4-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}butanoic acid 246.26 5317736 BXGC0000226 Glycine C2H5NO2 DHMQDGOQFOQNFH-UHFFFAOYSA-N NCC(O)=O InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) 2-aminoacetic acid 75.07 750 DB00145 GLY 18133 CHEMBL773 BXGC0000227 L-cis-3-Amino-2-pyrrolidinecarboxylic acid C5H10N2O2 VJLXSTXGGXYQCT-UHFFFAOYSA-N NC1CCNC1C(O)=O InChI=1S/C5H10N2O2/c6-3-1-2-7-4(3)5(8)9/h3-4,7H,1-2,6H2,(H,8,9) 3-aminopyrrolidine-2-carboxylic acid 130.15 21998160 BXGC0000228 L-Nicotianine C10H12N2O4 ZPRKDLMMZXBFPH-UHFFFAOYSA-N NC(CC[N+]1=CC(=CC=C1)C([O-])=O)C(O)=O InChI=1S/C10H12N2O4/c11-8(10(15)16)3-5-12-4-1-2-7(6-12)9(13)14/h1-2,4,6,8H,3,5,11H2,(H-,13,14,15,16) 1-(3-amino-3-carboxypropyl)pyridin-1-ium-3-carboxylate 224.21 12313328 BXGC0000229 (3-Nitroamino)alanine C3H7N3O4 QMXHUFVYJLFLRY-UHFFFAOYSA-N NC(CNN(=O)=O)C(O)=O InChI=1S/C3H7N3O4/c4-2(3(7)8)1-5-6(9)10/h2,5H,1,4H2,(H,7,8) 2-amino-3-(nitroamino)propanoic acid 149.11 55288987 BXGC0000230 Ochratoxin A C20H18ClNO6 RWQKHEORZBHNRI-BMIGLBTASA-N C[C@@H]1CC2=C(C(=O)O1)C(O)=C(C=C2Cl)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1 (2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid 403.81 442530 CHEMBL589366 BXGC0000231 L-2-Amino-3-(oxalylamino)propanoic acid C5H8N2O5 NEEQFPMRODQIKX-UHFFFAOYSA-N NC(CNC(=O)C(O)=O)C(O)=O InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12) 2-amino-3-(carboxyformamido)propanoic acid 176.13 2360 BXGC0000232 Oxypinnatanine C10H16N2O6 FKPGGSOHTXQOGP-UHFFFAOYSA-N NC(CC(O)C(\O)=N\C1OCC=C1CO)C(O)=O InChI=1S/C10H16N2O6/c11-6(10(16)17)3-7(14)8(15)12-9-5(4-13)1-2-18-9/h1,6-7,9,13-14H,2-4,11H2,(H,12,15)(H,16,17) 2-amino-4-hydroxy-4-[(Z)-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-C-hydroxycarbonimidoyl]butanoic acid 260.24 14779021 BXGC0000233 (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside C12H18N2O9 OURYTICKCZBKFC-UHFFFAOYSA-N NC(CC1=CN(OC1=O)C1OC(CO)C(O)C(O)C1O)C(O)=O InChI=1S/C12H18N2O9/c13-5(11(19)20)1-4-2-14(23-12(4)21)10-9(18)8(17)7(16)6(3-15)22-10/h2,5-10,15-18H,1,3,13H2,(H,19,20) 2-amino-3-{5-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,5-dihydro-1,2-oxazol-4-yl}propanoic acid 334.28 131750866 BXGC0000234 Neobetanin C24H24N2O13 KRZLUOUGQYWELW-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3C=C(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27,29-31H,5,8H2,(H4,28,32,33,34,35,36,37) 4-[2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid 548.45 BXGC0000235 Amaranthin C30H34N2O19 ATSKDYKYMQVTGH-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47 (1E)-5-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1?f?-indol-1-ylium-2-carboxylate 726.59 4480711 BXGC0000236 Betanidin C18H16N2O8 XHJKHSXHWJCBLX-UHFFFAOYSA-N OC(=O)C1C\C(=C/C=[N+]2\C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28) (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1?f?-indol-1-ylium-2-carboxylate 388.33 4480714 BXGC0000237 Betanin C24H26N2O13 DHHFDKNIEVKVKS-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37) (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1?f?-indol-1-ylium-2-carboxylate 550.47 4480716 BXGC0000238 Prebetanin C24H26N2O16S OZXPZOHWSFDUDY-UHFFFAOYSA-N OC1C(O)C(COS(O)(=O)=O)OC(OC2=C(O)C=C3C(CC(C([O-])=O)\[N+]3=C/C=C3\CC(NC(=C3)C(O)=O)C(O)=O)=C2)C1O InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39) (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-({3,4,5-trihydroxy-6-[(sulfooxy)methyl]oxan-2-yl}oxy)-2,3-dihydro-1H-1?f?-indol-1-ylium-2-carboxylate 630.53 4481056 BXGC0000239 4-Hydroxyproline betaine C7H13NO3 MUNWAHDYFVYIKH-RITPCOANSA-N C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate 159.18 164642 0XW BXGC0000240 Bis-gamma-glutamylcysteinylbis-beta-alanine C22H36N6O12S2 NHIHYSIMMYLVDO-UHFFFAOYSA-N NC(CC\C(O)=N\C(CSSCC(\N=C(/O)CCC(N)C(O)=O)C(\O)=N\CCC(O)=O)C(\O)=N\CCC(O)=O)C(O)=O InChI=1S/C22H36N6O12S2/c23-11(21(37)38)1-3-15(29)27-13(19(35)25-7-5-17(31)32)9-41-42-10-14(20(36)26-8-6-18(33)34)28-16(30)4-2-12(24)22(39)40/h11-14H,1-10,23-24H2,(H,25,35)(H,26,36)(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,37,38)(H,39,40) 2-amino-4-[(Z)-[2-({2-[(Z)-(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(Z)-(2-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl}disulfanyl)-1-[(Z)-(2-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl]butanoic acid 640.68 131750868 BXGC0000241 L-2-Amino-4-(aminooxy)butanoic acid C4H10N2O3 FQPGMQABJNQLLF-UHFFFAOYSA-N NOCCC(N)C(O)=O InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8) (2S)-2-amino-4-(aminooxy)butanoic acid 134.13 4391006 BXGC0000242 L-Canavanine C5H12N4O3 FSBIGDSBMBYOPN-UHFFFAOYSA-N NC(CCON=C(N)N)C(O)=O InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9) (2S)-2-amino-4-(carbamimidamidooxy)butanoic acid 176.17 275 CHEMBL182461 BXGC0000243 (S)-alpha-Amino-4-carboxy-3-furanpropanoic acid C8H9NO5 XZTCUENJMGJQGJ-UHFFFAOYSA-N NC(CC1=COC=C1C(O)=O)C(O)=O InChI=1S/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13) 4-(2-amino-2-carboxyethyl)furan-3-carboxylic acid 199.16 68590513 BXGC0000244 S-Carboxymethyl-L-cysteine C5H9NO4S GBFLZEXEOZUWRN-UHFFFAOYSA-N NC(CSCC(O)=O)C(O)=O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) 2-amino-3-[(carboxymethyl)sulfanyl]propanoic acid 179.19 1080 CHEMBL1447969 BXGC0000245 NG,NG-Dimethyl-L-arginine C8H18N4O2 YDGMGEXADBMOMJ-LURJTMIESA-N N[C@@H](CCC\N=C(/N)N(C)C)C(O)=O InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1 (2S)-2-amino-5-[(E)-[amino(dimethylamino)methylidene]amino]pentanoic acid 202.25 123831 DB01686 DA2 92901 CHEMBL457530 BXGC0000246 NG,N'G-Dimethyl-L-arginine C8H18N4O2 HVPFXCBJHIIJGS-LURJTMIESA-N CN\C(NCCC[C@H](N)C(O)=O)=N/C InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 (2S)-2-amino-5-[(E)-2,3-dimethylcarbamimidamido]pentanoic acid 202.25 169148 DB02302 2MR BXGC0000247 L-Targinine C7H16N4O2 NTNWOCRCBQPEKQ-YFKPBYRVSA-N CNC(=N)NCCC[C@H](N)C(O)=O InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1 (2S)-2-amino-5-(3-methylcarbamimidamido)pentanoic acid 188.23 132862 NMM 92900 CHEMBL256147 BXGC0000248 L-Carnosine C9H14N4O3 CQOVPNPJLQNMDC-UHFFFAOYSA-N NCCC(=O)NC(CC1=CNC=N1)C(O)=O InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16) 226.23 9369 CHEMBL18545 BXGC0000249 Cycloalliin C6H11NO3S JYMHODZXTIGVPA-UHFFFAOYSA-N CC1CS(=O)CC(N1)C(O)=O InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9) 5-methyl-1-oxo-1?f?-thiomorpholine-3-carboxylic acid 177.22 12305351 BXGC0000250 S-Cysteinosuccinic acid C7H11NO6S XPKKFTKCRVIDAG-UHFFFAOYSA-N NC(CSC(CC(O)=O)C(O)=O)C(O)=O InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14) 2-[(2-amino-2-carboxyethyl)sulfanyl]butanedioic acid 237.23 169591 BXGC0000251 Syringic acid C9H10O5 JMSVCTWVEWCHDZ-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C(O)=O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) 4-hydroxy-3,5-dimethoxybenzoic acid 198.17 10742 50187132 CHEMBL1414 BXGC0000252 Thaumatin C12H20O3 INMKWUNQKOWGEZ-VQHVLOKHSA-N OC(=O)CCCCCCCC\C=C\C=O InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/b9-7+ (10E)-12-oxododec-10-enoic acid 212.29 5312889 BXGC0000253 Glycylglycylglycine C6H11N3O4 XKUKSGPZAADMRA-UHFFFAOYSA-N NC\C(O)=N\C\C(O)=N\CC(O)=O InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13) 2-[(Z)-{2-[(Z)-(2-amino-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino]acetic acid 189.17 11161 GGG 50188484 CHEMBL54278 BXGC0000254 L-Histidine trimethylbetaine C9H15N3O2 GPPYTCRVKHULJH-UHFFFAOYSA-N C[N+](C)(C)C(CC1=CN=CN1)C([O-])=O InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14) 3-(1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate 197.23 3083620 BXGC0000255 Homoserine C4H9NO3 UKAUYVFTDYCKQA-UHFFFAOYSA-N NC(CCO)C(O)=O InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) (2S)-2-amino-4-hydroxybutanoic acid 119.12 779 BXGC0000256 O-Acetylhomoserine C6H11NO4 FCXZBWSIAGGPCB-UHFFFAOYSA-N CC(=O)OCCC(N)C(O)=O InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10) 4-(acetyloxy)-2-aminobutanoic acid 161.16 528 BXGC0000257 L-4-Hydroxyglutamine C5H10N2O4 VTJRNXQBJNWLRA-UHFFFAOYSA-N NC(CC(O)C(O)=N)C(O)=O InChI=1S/C5H10N2O4/c6-2(5(10)11)1-3(8)4(7)9/h2-3,8H,1,6H2,(H2,7,9)(H,10,11) 2-amino-4-hydroxy-4-(C-hydroxycarbonimidoyl)butanoic acid 162.14 22621570 BXGC0000258 L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid C6H11NO3 CISMGNUPDUKNQK-UHFFFAOYSA-N OCC1CNC(C1)C(O)=O InChI=1S/C6H11NO3/c8-3-4-1-5(6(9)10)7-2-4/h4-5,7-8H,1-3H2,(H,9,10) 4-(hydroxymethyl)pyrrolidine-2-carboxylic acid 145.16 5318294 BXGC0000259 L-trans-5-Hydroxy-2-piperidinecarboxylic acid C6H11NO3 RKEYKDXXZCICFZ-UHFFFAOYSA-N OC1CCC(NC1)C(O)=O InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10) 5-hydroxypiperidine-2-carboxylic acid 145.16 151730 BXGC0000260 L-Hypoglycin A C7H11NO2 OOJZCXFXPZGUBJ-UHFFFAOYSA-N NC(CC1CC1=C)C(O)=O InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10) 2-amino-3-(2-methylidenecyclopropyl)propanoic acid 141.17 9081 BXGC0000261 Hypoglycin B C12H18N2O5 UYDZYCPIQSRXKU-UHFFFAOYSA-N NC(CCC(=O)NC(CC1CC1=C)C(O)=O)C(O)=O InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19) 2-amino-4-{[1-carboxy-2-(2-methylidenecyclopropyl)ethyl]carbamoyl}butanoic acid 270.28 108105 BXGC0000262 (3b,5a,22x,25S)-Furostane-22-methoxy-3,26-diol 3-[rhamnosyl-(1->2)-[glucosyl-(1->3)]-glucoside] 26-glucoside C52H88O23 RMIGIJOANVYVOV-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C52H88O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-5 2-[4-(16-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-6-yl)-2-methylbutoxy]-6-(hydrox 1081.24 131750869 BXGC0000263 S-Methylcysteine sulfoxide C4H9NO3S ZZLHPCSGGOGHFW-UHFFFAOYSA-N CS(=O)CC(N)C(O)=O InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) 2-amino-3-methanesulfinylpropanoic acid 151.18 82142 BXGC0000264 L-2-Amino-4-methylenepentanedioic acid C6H9NO4 RCCMXKJGURLWPB-UHFFFAOYSA-N NC(CC(=C)C(O)=O)C(O)=O InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11) 2-amino-4-methylidenepentanedioic acid 159.14 96407 CHEMBL38817 BXGC0000265 L-4-Methylene-2-pyrrolidinecarboxylic acid C6H9NO2 PEYQZZMUNYLHII-UHFFFAOYSA-N OC(=O)C1CC(=C)CN1 InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h5,7H,1-3H2,(H,8,9) 4-methylidenepyrrolidine-2-carboxylic acid 127.14 558375 BXGC0000266 L-trans-4-Methyl-2-pyrrolidinecarboxylic acid C6H11NO2 KKJQZEWNZXRJFG-UHFFFAOYSA-N CC1CNC(C1)C(O)=O InChI=1S/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9) 4-methylpyrrolidine-2-carboxylic acid 129.16 352051 BXGC0000267 Lysozyme C8H15NOS2 FCCDDURTIIUXBY-SSDOTTSWSA-N [H][C@@]1(CCCCC(O)=N)CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/t7-/m1/s1 5-[(3R)-1,2-dithiolan-3-yl]pentanimidic acid 205.33 6992093 BXGC0000268 Nopalinic acid C10H18N2O6 UXZAXFPFSQRZOZ-UHFFFAOYSA-N NCCCC(NC(CCC(O)=O)C(O)=O)C(O)=O InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18) 2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid 262.26 4474580 BXGC0000269 L-Phosphoarginine C6H15N4O5P CCTIOCVIZPCTGO-UHFFFAOYSA-N NC(CCCNC(=N)NP(O)(O)=O)C(O)=O InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15) 2-amino-5-(1-phosphonocarbamimidamido)pentanoic acid 254.18 440551 BXGC0000270 (2S,4S)-Pinnatanine C10H16N2O5 VYDAYIZJJUOQMT-GQCTYLIASA-N NC(CC(O)C(\O)=N\C=C(\CO)C=C)C(O)=O InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17)/b6-4+ 2-amino-4-[(Z)-[(1E)-2-ethenyl-3-hydroxyprop-1-en-1-yl]-C-hydroxycarbonimidoyl]-4-hydroxybutanoic acid 244.24 53467538 BXGC0000271 Pipecolic acid C6H11NO2 HXEACLLIILLPRG-UHFFFAOYSA-N OC(=O)C1CCCCN1 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) piperidine-2-carboxylic acid 129.16 849 CHEMBL308408 BXGC0000272 L-Pipecolic acid C6H11NO2 HXEACLLIILLPRG-YFKPBYRVSA-N OC(=O)[C@@H]1CCCCN1 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 (2S)-piperidine-2-carboxylic acid 129.16 439227 YCP CHEMBL322883 BXGC0000273 Deoxyalliin C6H11NO2S HYGGRRPFVXHQQW-IHWYPQMZSA-N C\C=C/SCC(N)C(O)=O InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2- 2-amino-3-[(1Z)-prop-1-en-1-ylsulfanyl]propanoic acid 161.22 87194674 BXGC0000274 Isoalliin C6H11NO3S OKYHUOHBRKWCQJ-IHWYPQMZSA-N C\C=C/S(=O)CC(N)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2- 2-amino-3-[(1Z)-prop-1-ene-1-sulfinyl]propanoic acid 177.22 6122729 BXGC0000275 S-Propylcysteine sulfoxide C6H13NO3S JZKMSAGUCSIIAH-UHFFFAOYSA-N CCCS(=O)CC(N)C(O)=O InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) 2-amino-3-(propane-1-sulfinyl)propanoic acid 179.24 350625 BXGC0000276 L-Pyridosine C12H18N2O4 HNGPZFLHRXCYGZ-UHFFFAOYSA-N CC1=CC(=O)C(O)=CN1CCCCC(N)C(O)=O InChI=1S/C12H18N2O4/c1-8-6-10(15)11(16)7-14(8)5-3-2-4-9(13)12(17)18/h6-7,9,16H,2-5,13H2,1H3,(H,17,18) 2-amino-6-(5-hydroxy-2-methyl-4-oxo-1,4-dihydropyridin-1-yl)hexanoic acid 254.28 15664012 BXGC0000277 2-Pyrrolidineacetic acid C6H11NO2 ADSALMJPJUKESW-UHFFFAOYSA-N OC(=O)CC1CCCN1 InChI=1S/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9) 2-(pyrrolidin-2-yl)acetic acid 129.16 123784 BXGC0000278 L-Agaridoxin C11H14N2O5 HJLNKWYSKFDHDG-UHFFFAOYSA-N NC(CCC(=O)NC1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C11H14N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,14-15H,2,4,12H2,(H,13,16)(H,17,18) 2-amino-4-[(3,4-dihydroxyphenyl)carbamoyl]butanoic acid 254.24 131750870 BXGC0000279 L-Alanine C3H7NO2 QNAYBMKLOCPYGJ-REOHCLBHSA-N C[C@H](N)C(O)=O InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 (2S)-2-aminopropanoic acid 89.09 5950 DB00160 ALA 50000099 CHEMBL279597 BXGC0000280 (??)-Alanine C3H7NO2 QNAYBMKLOCPYGJ-UHFFFAOYSA-N CC(N)C(O)=O InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) 2-aminopropanoic acid 89.09 602 CHEMBL12198 BXGC0000281 Alliin C6H11NO3S XUHLIQGRKRUKPH-ITZCMCNPSA-N N[C@@H](CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1 (2R)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid 177.22 87310 CHEMBL464166 BXGC0000282 DL-Ornithino-L-alanine C8H17N3O4 BKYZUPUACXSQQT-UHFFFAOYSA-N NC(CCCNCC(N)C(O)=O)C(O)=O InChI=1S/C8H17N3O4/c9-5(7(12)13)2-1-3-11-4-6(10)8(14)15/h5-6,11H,1-4,9-10H2,(H,12,13)(H,14,15) 2-amino-5-[(2-amino-2-carboxyethyl)amino]pentanoic acid 219.24 18320455 BXGC0000283 2-Amino-4-hydroxy-3-methylpentanoic acid C6H13NO3 OSCCDBFHNMXNME-UHFFFAOYSA-N CC(O)C(C)C(N)C(O)=O InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10) 2-amino-4-hydroxy-3-methylpentanoic acid 147.17 354197 BXGC0000284 alpha-Tocopherol C29H50O2 GVJHHUAWPYXKBD-IEOSBIPESA-N CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol 430.71 14985 DB00163 VIV CHEMBL47 BXGC0000285 gamma-Glutaminyl-4-hydroxybenzene C11H14N2O4 SKLQABVRGGRTIT-UHFFFAOYSA-N OC(=N)CCC(NC1=CC=C(O)C=C1)C(O)=O InChI=1S/C11H14N2O4/c12-10(15)6-5-9(11(16)17)13-7-1-3-8(14)4-2-7/h1-4,9,13-14H,5-6H2,(H2,12,15)(H,16,17) 4-(C-hydroxycarbonimidoyl)-2-[(4-hydroxyphenyl)amino]butanoic acid 238.24 22621428 BXGC0000286 L-DOPA C9H11NO4 WTDRDQBEARUVNC-LURJTMIESA-N N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid 197.19 6047 DB01235 DAH 60928 CHEMBL1009 BXGC0000287 L-DOPA 3'-glucoside C15H21NO9 NIMVDZOWEYJNTR-UHFFFAOYSA-N NC(CC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1)C(O)=O InChI=1S/C15H21NO9/c16-7(14(22)23)3-6-1-2-8(18)9(4-6)24-15-13(21)12(20)11(19)10(5-17)25-15/h1-2,4,7,10-13,15,17-21H,3,5,16H2,(H,22,23) 2-amino-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoic acid 359.33 72983473 BXGC0000288 L-Proline C5H9NO2 ONIBWKKTOPOVIA-BYPYZUCNSA-N OC(=O)[C@@H]1CCCN1 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 (2S)-pyrrolidine-2-carboxylic acid 115.13 145742 DB00172 PRO 50000100 CHEMBL54922 BXGC0000289 Carnitine C7H15NO3 PHIQHXFUZVPYII-UHFFFAOYSA-N C[N+](C)(C)CC(O)CC([O-])=O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 (3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate 161.2 288 CHEMBL172513 BXGC0000290 Pyridoxine C8H11NO3 LXNHXLLTXMVWPM-UHFFFAOYSA-N CC1=C(O)C(CO)=C(CO)C=N1 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol 169.18 1054 DB00165 UEG 50103505 CHEMBL1364 BXGC0000291 Ginkgotoxin C9H13NO3 SVINQHQHARVZFF-UHFFFAOYSA-N COCC1=C(CO)C=NC(C)=C1O InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol 183.2 76581 GT0 CHEMBL1076875 BXGC0000292 Xanthotoxol C11H6O4 JWVYQQGERKEAHW-UHFFFAOYSA-N [H]OC1=C2OC(=O)C([H])=C([H])C2=C([H])C2=C1OC([H])=C2[H] InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H 9-hydroxy-7H-furo[3,2-g]chromen-7-one 202.17 65090 50361378 CHEMBL1192 BXGC0000293 Oryzarol C26H42O3 QZCTXVLQHKKTGL-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC1=CC=C(CC=C)C=C1OC InChI=1S/C26H42O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-26(27)29-24-21-20-23(18-5-2)22-25(24)28-3/h5,20-22H,2,4,6-19H2,1,3H3 2-methoxy-4-(prop-2-en-1-yl)phenyl hexadecanoate 402.61 58114970 CHEMBL4174770 BXGC0000294 Xanthoxylol C20H20O6 VBIRCRCPHNUJAS-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3 4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol 356.37 130679 BXGC0000295 Xerocomic acid C18H12O8 LJVSOLKVNIGBDE-JQIJEIRASA-N OC(=O)C(=C1\OC(=O)C(=C1O)C1=CC=C(O)C(O)=C1)\C1=CC=C(O)C=C1 InChI=1S/C18H12O8/c19-10-4-1-8(2-5-10)14(17(23)24)16-15(22)13(18(25)26-16)9-3-6-11(20)12(21)7-9/h1-7,19-22H,(H,23,24)/b16-14+ 2-[(2E)-4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid 356.28 54730624 BXGC0000296 Zapotin C19H18O6 PBQMALAAFQMDSP-UHFFFAOYSA-N COC1=CC=CC(OC)=C1C1=CC(=O)C2=C(O1)C=CC(OC)=C2OC InChI=1S/C19H18O6/c1-21-12-6-5-7-13(22-2)18(12)16-10-11(20)17-14(25-16)8-9-15(23-3)19(17)24-4/h5-10H,1-4H3 2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one 342.34 629965 50202558 CHEMBL375582 BXGC0000297 (E)-2,4,4'-Trihydroxychalcone C15H12O4 VDYSHUXENHRSOO-XBXARRHUSA-N OC1=CC=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1O InChI=1S/C15H12O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-9,16-17,19H/b8-4+ (2E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one 256.25 5322052 50027484 CHEMBL3335591 BXGC0000298 Gentisein C13H8O5 JJUNZBRHHGLJQW-UHFFFAOYSA-N OC1=CC=C2OC3=C(C(O)=CC(O)=C3)C(=O)C2=C1 InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H 1,3,7-trihydroxy-9H-xanthen-9-one 244.2 5281635 50155446 CHEMBL361025 BXGC0000299 Erosnin C18H8O6 YQXNKHVPEJJBTJ-UHFFFAOYSA-N O=C1OC2=CC3=C(C=CO3)C=C2C2=C1C1=CC3=C(OCO3)C=C1O2 InChI=1S/C18H8O6/c19-18-16-9-4-14-15(22-7-21-14)6-12(9)23-17(16)10-3-8-1-2-20-11(8)5-13(10)24-18/h1-6H,7H2 7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,1?.0?,?.01?,22.01?,2?]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one 320.25 5317189 BXGC0000300 Eugenitol C11H10O4 HMAUJNAGOIPKDG-UHFFFAOYSA-N CC1=CC(=O)C2=C(O1)C=C(O)C(C)=C2O InChI=1S/C11H10O4/c1-5-3-8(13)10-9(15-5)4-7(12)6(2)11(10)14/h3-4,12,14H,1-2H3 5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one 206.19 5036604 CHEMBL3039487 BXGC0000301 Eugenitin C12H12O4 RGTSAUBIQAKKLC-UHFFFAOYSA-N COC1=CC2=C(C(=O)C=C(C)O2)C(O)=C1C InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3 5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one 220.22 3083581 CHEMBL3104955 BXGC0000302 Dolichin B C20H20O5 LRCYZCCKRIVTHN-UHFFFAOYSA-N CC(=C)C(O)CC1=C(O)C=CC2=C1OC1C2COC2=C1C=CC(O)=C2 InChI=1S/C20H20O5/c1-10(2)17(23)8-14-16(22)6-5-12-15-9-24-18-7-11(21)3-4-13(18)20(15)25-19(12)14/h3-7,15,17,20-23H,1,8-9H2,2H3 15-(2-hydroxy-3-methylbut-3-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol 340.37 74977387 BXGC0000303 Eupatilin C18H16O7 DRRWBCNQOKKKOL-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one 344.32 5273755 50060926 CHEMBL312750 BXGC0000304 Isodillapiole C12H14O4 OEDZKYGAFWDLGE-SNAWJCMRSA-N COC1=C(OC)C(\C=C\C)=CC2=C1OCO2 InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4-6H,7H2,1-3H3/b5-4+ 4,5-dimethoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole 222.24 11435991 CHEMBL1642212 BXGC0000305 Isocycloheterophyllin C30H30O7 PNKNNRLOQYRSCW-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=C(CC(OC4=C3C=C(O)C(O)=C4)=C(C)C)C2=O)C2=C1OC(C)(C)C=C2 InChI=1S/C30H30O7/c1-14(2)7-8-16-25(33)24-26(34)19-12-22(15(3)4)35-23-13-21(32)20(31)11-18(23)27(19)36-29(24)17-9-10-30(5,6)37-28(16)17/h7,9-11,13,31-33H,8,12H2,1-6H3 11,20,21-trihydroxy-7,7-dimethyl-10-(3-methylbut-2-en-1-yl)-16-(propan-2-ylidene)-2,8,17-trioxapentacyclo[12.9.0.03,12.0?,?.01?,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one 502.56 71437947 BXGC0000306 Isoeugenitol C11H10O4 XSSGQRFNGHRFBC-UHFFFAOYSA-N CC1=CC(=O)C2=C(O)C=C(O)C(C)=C2O1 InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one 206.19 5318562 CHEMBL1371435 BXGC0000307 Isoeugenitin C12H12O4 DFAAYQHTFVTATL-UHFFFAOYSA-N COC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O2 InChI=1S/C12H12O4/c1-6-4-8(13)11-9(14)5-10(15-3)7(2)12(11)16-6/h4-5,14H,1-3H3 5-hydroxy-7-methoxy-2,8-dimethyl-4H-chromen-4-one 220.22 12310980 BXGC0000308 [6]-Dehydrogingerdione C17H22O4 JUKHKHMSQCQHEN-CLFYSBASSA-N CCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1 InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7- (1Z)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione 290.35 131750873 BXGC0000309 [10]-Gingerdione C21H32O4 QPSYZJDGMPQMSV-UHFFFAOYSA-N CCCCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,24H,3-11,13,16H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-dione 348.48 14440539 BXGC0000310 [10]-Dehydrogingerdione C21H30O4 QJDGTTCAEQPSJA-QBFSEMIESA-N CCCCCCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1 InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,24H,3-10,16H2,1-2H3/b13-11- (1Z)-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione 346.46 131750874 BXGC0000311 Isolimocitrol C18H16O9 BWMPBUKVVAIQMC-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2O InChI=1S/C18H16O9/c1-24-9-5-4-7(6-8(9)19)15-13(22)11(20)10-12(21)17(25-2)14(23)18(26-3)16(10)27-15/h4-6,19,21-23H,1-3H3 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one 376.31 15290461 BXGC0000312 Isomangiferin C19H18O11 CDYBOKJASDEORM-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC1=C(C=C(O)C(O)=C1)C2=O InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2 1,3,6,7-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one 422.34 15559961 BXGC0000313 Isoorientin 2''-glucoside C27H30O16 QWAZWXOCSOFIPS-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2C2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C(O)=C3)C=C2O)C(O)C(O)C1O InChI=1S/C27H30O16/c28-6-15-20(35)23(38)26(43-27-24(39)22(37)19(34)16(7-29)42-27)25(41-15)18-12(33)5-14-17(21(18)36)11(32)4-13(40-14)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 610.52 13846903 BXGC0000314 Isorhamnetin C16H12O7 IZQSVPBOUDKVDZ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 316.26 5281654 IRH 23409 CHEMBL379064 BXGC0000315 Isorhamnetin 3-galactoside C22H22O12 CQLRUIIRRZYHHS-UVHBULKNSA-N COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 478.4 5318644 CHEMBL516621 BXGC0000316 Isorhamnetin 7-glucoside C22H22O12 YCUNOXSUHVGZRI-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 478.4 12302035 BXGC0000317 Isorhamnetin 3-sophoroside 7-glucoside C34H42O22 GFXVHGLRIICEQY-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C34H42O22/c1-49-14-4-10(2-3-12(14)38)29-30(23(43)19-13(39)5-11(6-15(19)51-29)50-32-27(47)24(44)20(40)16(7-35)52-32)55-34-31(26(46)22(42)18(9-37)54-34)56-33-28(48)25(45)21(41)17(8-36)53-33/h2-6,16-18,20-22,24-28,31-42,44-48H,7-9H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 802.68 12302037 BXGC0000318 Isorhamnetin 7-rhamnoside C22H22O11 XLQFMBLUUSGXQY-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C22H22O11/c1-8-16(25)18(27)20(29)22(31-8)32-10-6-12(24)15-14(7-10)33-21(19(28)17(15)26)9-3-4-11(23)13(5-9)30-2/h3-8,16,18,20,22-25,27-29H,1-2H3 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 462.4 14310828 BXGC0000319 Isorhamnetin 3-rutinoside C28H32O16 UIDGLYUNOUKLBM-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 624.54 6223069 BXGC0000320 Isosakuranetin C16H14O5 HMUJXQRRKBLVOO-UHFFFAOYSA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 286.28 5118250 243062 CHEMBL485252 BXGC0000321 Isosakuranetin 7-glucoside C22H24O10 KEEWIHDTSNESJZ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3 5-hydroxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 448.42 12304405 BXGC0000322 Didymin C28H34O14 RMCRQBAILCLJGU-UHFFFAOYSA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3 5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one 594.56 85705 BXGC0000323 Isotheaflavin C29H24O12 IPMYMEWFZKHGAX-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1O InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38) 3,4,6-trihydroxy-2,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one 564.49 4263901 CHEMBL1512440 BXGC0000324 Isovitexin C21H20O10 MYXNWGACZJSMBT-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 432.38 4475102 60722 CHEMBL1601394 BXGC0000325 Isovitexin 2''-glucoside C27H30O15 RQTTXGQDIROLTQ-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 594.52 323971 BXGC0000326 (+)-Isoxanthochymol C38H50O6 KXTNVBQRLRYVCO-UHFFFAOYSA-N CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC(O)=C(O)C=C4)=C2OC1(C)C)C3=O InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3 7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.01,?]tridec-6-ene-8,13-dione 602.8 14282765 BXGC0000327 Integrin C21H20O6 CTCHDPAJHVDPRN-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(OC2=C1)C1=C(O)C=C(O)C=C1 InChI=1S/C21H20O6/c1-11(2)4-6-15-20(25)19-17(24)9-13(26-3)10-18(19)27-21(15)14-7-5-12(22)8-16(14)23/h4-5,7-10,22-24H,6H2,1-3H3 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 368.38 44258291 BXGC0000328 Farnesiferol A C24H30O4 FCWYNTDTQPCVPG-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(=C)CCC12 InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3 7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one 382.49 495441 BXGC0000329 Farnesiferol B C24H30O4 XXKXCRGLMFAXTK-SSZFMOIBSA-N C\C(CCC1C(=C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13- 7-{[(2Z)-5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one 382.49 131750875 BXGC0000330 (-)-Farnesiferol C C24H30O4 OCHZHKVSLMBEJP-VBKFSLOCSA-N C\C(CCC1C2(C)CCC(O2)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12- 7-{[(2Z)-3-methyl-5-{1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl]oxy}-2H-chromen-2-one 382.49 131750876 BXGC0000331 Isoferreirin C16H14O6 VODZWHSRITUHNI-UHFFFAOYSA-N COC1=C(C=CC(O)=C1)C1COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H14O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3 5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 302.28 156743 BXGC0000332 Fisetin C15H10O6 XHEFDIBZLJXQHF-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1 InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one 286.24 5281614 DB07795 FSE 7457 CHEMBL31574 BXGC0000333 Formononetin 7-(6''-malonylglucoside) C25H24O12 RDTAGQKYPGLCBK-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27) 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 516.45 131750877 BXGC0000334 Formononetin 7-(6''-methylmalonylglucoside) C26H26O12 DQNRUSGVMUYAHO-UHFFFAOYSA-N COC(=O)CC(=O)OCC1OC(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O InChI=1S/C26H26O12/c1-33-14-5-3-13(4-6-14)17-11-35-18-9-15(7-8-16(18)22(17)29)37-26-25(32)24(31)23(30)19(38-26)12-36-21(28)10-20(27)34-2/h3-9,11,19,23-26,30-32H,10,12H2,1-2H3 1-methyl 3-(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioate 530.48 131750878 BXGC0000335 Trigoforin C12H12O2 KAFSSZHADPCOBG-UHFFFAOYSA-N CC1=CC2=C(C=C1)C(C)=C(C)C(=O)O2 InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3 3,4,7-trimethyl-2H-chromen-2-one 188.22 12267346 BXGC0000336 Fukiic acid C11H12O8 PHFSBARLASYIFM-LDYMZIIASA-N O[C@H](C(O)=O)[C@](O)(CC1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C11H12O8/c12-6-2-1-5(3-7(6)13)4-11(19,10(17)18)8(14)9(15)16/h1-3,8,12-14,19H,4H2,(H,15,16)(H,17,18)/t8-,11-/m1/s1 (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid 272.21 161871 BXGC0000337 Dimethyl fukiic acid C13H16O8 QHQANDJGWIVAAC-UHFFFAOYSA-N COC(=O)C(O)C(O)(CC1=CC(O)=C(O)C=C1)C(=O)OC InChI=1S/C13H16O8/c1-20-11(17)10(16)13(19,12(18)21-2)6-7-3-4-8(14)9(15)5-7/h3-5,10,14-16,19H,6H2,1-2H3 1,4-dimethyl 2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioate 300.26 131750879 BXGC0000338 3'-Methoxyfukiic acid C12H14O8 DDSGTDZCSPMYIM-UHFFFAOYSA-N COC1=C(O)C=CC(CC(O)(C(O)C(O)=O)C(O)=O)=C1 InChI=1S/C12H14O8/c1-20-8-4-6(2-3-7(8)13)5-12(19,11(17)18)9(14)10(15)16/h2-4,9,13-14,19H,5H2,1H3,(H,15,16)(H,17,18) 2,3-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanedioic acid 286.23 131750880 BXGC0000339 Fukinolic acid C20H18O11 ACYXDIZTQDLTCB-ZZXKWVIFSA-N OC(=O)C(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)(CC1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+ 2-[(3,4-dihydroxyphenyl)methyl]-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxybutanedioic acid 434.35 22482507 BXGC0000340 Kaempferol C15H10O6 IYRMWMYZSQPJKC-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 286.24 5280863 DB01852 KMP 7462 CHEMBL150 BXGC0000341 Kaempferol 3-glucuronide C21H18O12 FNTJVYCFNVUBOL-UHFFFAOYSA-N OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30) 6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 462.36 14185731 BXGC0000342 Kaempferol 7-rhamnofuranoside C21H20O10 PMWOCSJXZDDAPR-UHFFFAOYSA-N CC(O)C1OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O InChI=1S/C21H20O10/c1-8(22)19-17(27)18(28)21(31-19)29-11-6-12(24)14-13(7-11)30-20(16(26)15(14)25)9-2-4-10(23)5-3-9/h2-8,17-19,21-24,26-28H,1H3 7-{[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 432.38 73715454 BXGC0000343 Kaempferol 3-arabinoside C20H18O10 POQICXMTUPVZMX-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 418.35 13245583 BXGC0000344 Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside) C43H36O17 CVBQXRRJAJMJSI-UEBQKXMZSA-N CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C43H36O17/c1-22(44)54-21-33-39(58-34(51)17-7-24-3-11-27(46)12-4-24)41(55-23(2)45)42(59-35(52)18-8-25-5-13-28(47)14-6-25)43(57-33)60-40-37(53)36-31(50)19-30(49)20-32(36)56-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18- 4-(acetyloxy)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate 824.74 131750881 BXGC0000345 Cannithrene 2 C16H16O4 JOPGVVOTXYNMIS-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C1=C(CC2)C=CC(OC)=C1O InChI=1S/C16H16O4/c1-19-11-7-10-4-3-9-5-6-13(20-2)16(18)15(9)14(10)12(17)8-11/h5-8,17-18H,3-4H2,1-2H3 2,6-dimethoxy-9,10-dihydrophenanthrene-4,5-diol 272.3 BXGC0000346 Marindinin C14H16O3 VOOYTQRREPYRIW-UHFFFAOYSA-N COC1=CC(=O)OC(CCC2=CC=CC=C2)C1 InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3 4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one 232.28 98356 CHEMBL1338909 BXGC0000347 Kuwanon A C25H24O6 DBUNRZUFILGKHP-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C2OC(C)(C)C=CC2=C(O)C=C1 InChI=1S/C25H24O6/c1-13(2)5-6-16-22(29)21-19(28)11-14(26)12-20(21)30-23(16)17-7-8-18(27)15-9-10-25(3,4)31-24(15)17/h5,7-12,26-28H,6H2,1-4H3 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 420.45 44258296 CHEMBL1770312 BXGC0000348 Kuwanon B C25H24O6 GHYDRKXFHRBWGZ-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1 InChI=1S/C25H24O6/c1-13(2)5-6-17-23(29)21-18(27)11-14(26)12-20(21)30-24(17)16-7-8-19-15(22(16)28)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 420.45 44258295 BXGC0000349 Mulberrin C25H26O6 UWQYBLOHTQWSQD-UHFFFAOYSA-N CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1 InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one 422.47 5481958 50242015 CHEMBL518543 BXGC0000350 Laccaic acid D C16H10O7 DDTNCHWMNZLWKO-UHFFFAOYSA-N CC1=C(C(O)=O)C(O)=CC2=C1C(=O)C1=C(C=C(O)C=C1O)C2=O InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23) 3,6,8-trihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid 314.25 9883304 BXGC0000351 Garcinone A C23H24O5 HHHZYUKPVCUMDR-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=C(C=CC(O)=C3)C2=O)C(CC=C(C)C)=C1O InChI=1S/C23H24O5/c1-12(2)5-8-16-20(25)17(9-6-13(3)4)23-19(22(16)27)21(26)15-10-7-14(24)11-18(15)28-23/h5-7,10-11,24-25,27H,8-9H2,1-4H3 1,3,6-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 380.43 70689919 CHEMBL2029703 BXGC0000352 Garcinone B C23H22O6 HVXHJNVYRXRHNX-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=C2OC3=C(C(=O)C2=C1O)C1=C(OC(C)(C)C=C1)C(O)=C3 InChI=1S/C23H22O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,7-10,24-26H,6H2,1-4H3 6,8,12-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one 394.42 5495928 CHEMBL560332 BXGC0000353 Garcinone C C23H26O7 HLOCLVMUASBDDP-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CCC(C)(C)O)=C3C2=O)C=C1O InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3 1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 414.45 44159808 BXGC0000354 4',5-Dihydroxy-7-methoxy-6-methylflavone C17H14O5 VQCXCCMCKDSXMQ-UHFFFAOYSA-N COC1=C(C)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one 298.29 44258359 CHEMBL1819401 BXGC0000355 Myricatin C22H16O15S NIOPKCMFVWJHLB-UHFFFAOYSA-N OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1 InChI=1S/C22H16O15S/c23-9-5-10(24)16-14(6-9)35-20(7-1-13(27)18(29)15(4-7)37-38(32,33)34)21(19(16)30)36-22(31)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29H,(H,32,33,34) {5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidanesulfonic acid 552.42 73829914 BXGC0000356 Licochalcone A C21H22O4 KAZSKMJFUPEHHW-FLIBITNWSA-N COC1=C(\C=C/C(=O)C2=CC=C(O)C=C2)C=C(C(O)=C1)C(C)(C)C=C InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8- (2Z)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one 338.4 45934446 BXGC0000357 Licoricone C22H22O6 GGWMNTNDTRKETA-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(OC)=C(C(O)=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3 7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one 382.41 5319013 CHEMBL4067137 BXGC0000358 Limocitrin C17H14O8 IBXCKSUZOFKGSB-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-chromen-4-one 346.29 5489485 CHEMBL452488 BXGC0000359 Limocitrin 3-glucoside C23H24O13 XZGXHUKLGCOGII-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O InChI=1S/C23H24O13/c1-32-12-5-8(3-4-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 508.43 14186852 BXGC0000360 Liqcoumarin C12H10O4 UMNMVZFOKSPTJN-UHFFFAOYSA-N CC(=O)C1=C(O)C2=C(OC(=O)C=C2C)C=C1 InChI=1S/C12H10O4/c1-6-5-10(14)16-9-4-3-8(7(2)13)12(15)11(6)9/h3-5,15H,1-2H3 6-acetyl-5-hydroxy-4-methyl-2H-chromen-2-one 218.21 11378967 BXGC0000361 Liquiritigenin C15H12O4 FURUXTVZLHCCNA-UHFFFAOYSA-N OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2 InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2 7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 256.26 1889 50228333 CHEMBL271939 BXGC0000362 Liquiritin C21H22O9 DEMKZLAVQYISIA-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2 7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one 418.39 3794292 BXGC0000363 Galangin C15H10O5 VCCRNZQBSJXYJD-UHFFFAOYSA-N OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H 3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one 270.24 5281616 50049391 CHEMBL309490 BXGC0000364 3-Methylgalangin C16H12O5 LYISDADPVOHJBJ-UHFFFAOYSA-N COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=CC=C1 InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3 5,7-dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one 284.26 5281946 50423814 CHEMBL1822221 BXGC0000365 Medicarpin C16H14O4 NSRJSISNDPOJOP-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3)C1O2 InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3 14-methoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11(16),12,14-hexaen-5-ol 270.28 623060 CHEMBL4218497 BXGC0000366 Neohesperidose C12H22O10 VSRVRBXGIRFARR-UHFFFAOYSA-N CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3 2-methyl-6-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 326.3 5184980 BXGC0000367 Raffinose C18H32O16 MUPFEKGTMRGPLJ-UHFFFAOYSA-N OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2 (3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 504.44 219993 BXGC0000368 Gallic acid C7H6O5 LNTHITQWFMADLM-UHFFFAOYSA-N OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) 3,4,5-trihydroxybenzoic acid 170.12 370 GDE 50085536 CHEMBL288114 BXGC0000369 Methyl gallate C8H8O5 FBSFWRHWHYMIOG-UHFFFAOYSA-N COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3 methyl 3,4,5-trihydroxybenzoate 184.15 7428 50187133 CHEMBL65675 BXGC0000370 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone C20H24O4 JHJPDDBIHSFERA-UHFFFAOYSA-N COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC=CC=C2)=C1 InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one 328.4 5318228 CHEMBL1506910 BXGC0000371 7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-1-phenyl-3-heptanone C21H26O4 XYIISUAVSYEQLI-UHFFFAOYSA-N COC(CCC1=CC(OC)=C(O)C=C1)CC(=O)CCC1=CC=CC=C1 InChI=1S/C21H26O4/c1-24-19(12-9-17-10-13-20(23)21(14-17)25-2)15-18(22)11-8-16-6-4-3-5-7-16/h3-7,10,13-14,19,23H,8-9,11-12,15H2,1-2H3 7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-phenylheptan-3-one 342.43 5319454 BXGC0000372 Sanguiin H6 C82H54O52 FFZOOOCGCNFHAQ-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43 36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy} 1871.28 16181831 BXGC0000373 Melilotocarpan B C16H14O5 QDFJNOVWEADTGJ-UHFFFAOYSA-N COC1=C(O)C2=C(C=C1)C1OC3=C(C=CC(O)=C3)C1CO2 InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3 5-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,14-diol 286.28 44257459 BXGC0000374 Gemin D C27H22O18 RQOWLXQAJIAZMF-UHFFFAOYSA-N OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(38)45-23-21(37)27(41)43-13-5-42-25(39)7-3-11(30)17(33)19(35)14(7)15-8(26(40)44-22(13)23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-37,41H,5H2 3,4,5,12,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate 634.45 13932611 BXGC0000375 6''-O-Acetylgenistin C23H22O11 DXWGBJJLEDQBKS-UHFFFAOYSA-N CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3 (3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate 474.42 22288010 BXGC0000376 6''-Malonylgenistin C24H22O13 FRAUJUKWSKMNJY-UHFFFAOYSA-N OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28) 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 518.43 131750882 BXGC0000377 Glabrene C20H18O4 NGGYSPUAKQMTNP-UHFFFAOYSA-N CC1(C)OC2=C(C=CC(O)=C2C=C1)C1=CC2=CC=C(O)C=C2OC1 InChI=1S/C20H18O4/c1-20(2)8-7-16-17(22)6-5-15(19(16)24-20)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3 8-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethyl-2H-chromen-5-ol 322.35 480774 CHEMBL462722 BXGC0000378 (S)-4',7-Dihydroxy-3',8-diprenylflavanone C25H28O4 CUFAXDWQDQQKFF-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C(CC=C(C)C)=C(O)C=C2 InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3 7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 392.49 480768 CHEMBL4078418 BXGC0000379 3-Hydroxyglabrol C25H28O5 LAQLCZKPJGMFRM-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC=C1O)C1OC2=C(C=CC(O)=C2CC=C(C)C)C(=O)C1O InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3 3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 408.49 78190875 CHEMBL4203476 BXGC0000380 Glabrone C20H16O5 COLMVFWKLOZOOP-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-4H-chromen-4-one 336.34 5317652 50441624 CHEMBL600457 BXGC0000381 Glyzarin C18H14O4 KTCOGEGNUCOCON-UHFFFAOYSA-N CC(=O)C1=C(O)C=CC2=C1OC(C)=C(C2=O)C1=CC=CC=C1 InChI=1S/C18H14O4/c1-10(19)15-14(20)9-8-13-17(21)16(11(2)22-18(13)15)12-6-4-3-5-7-12/h3-9,20H,1-2H3 8-acetyl-7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one 294.3 44257206 BXGC0000382 Grevilline A C18H12O6 PZEIKFYZAURRNF-NTEUORMPSA-N OC1=CC=C(\C=C2\OC(=O)C(O)=C(C2=O)C2=CC=C(O)C=C2)C=C1 InChI=1S/C18H12O6/c19-12-5-1-10(2-6-12)9-14-16(21)15(17(22)18(23)24-14)11-3-7-13(20)8-4-11/h1-9,19-20,22H/b14-9+ (6E)-3-hydroxy-4-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methylidene]-5,6-dihydro-2H-pyran-2,5-dione 324.28 BXGC0000383 (S)-Naringenin C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 272.25 439246 DB03467 NAR 23419 CHEMBL9352 BXGC0000384 Safflor Yellow A C27H30O15 YKDBQWHZEDSTAI-ZZXKWVIFSA-N OCC1OC2C(OC3=C2C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C3(O)C2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C27H30O15/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-39H,7-8H2/b6-3+ 5,6,10,11-tetrahydroxy-4-(hydroxymethyl)-12-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,8-dioxatricyclo[7.4.0.02,?]trideca-1(9),11-dien-13-one 594.52 BXGC0000385 Delphinidin 3-[6''-(4'''-p-coumaroylrhamnosyl)glucoside] 5-glucoside C42H47O23 HYLOPHQDODSUIK-UHFFFAOYSA-O CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O InChI=1S/C42H46O23/c1-15-29(49)39(65-28(48)7-4-16-2-5-18(44)6-3-16)37(57)40(59-15)58-14-27-32(52)34(54)36(56)42(64-27)62-25-12-20-23(60-38(25)17-8-21(46)30(50)22(47)9-17)10-19(45)11-24(20)61-41-35(55)33(53)31(51)26(13-43)63-41/h2-12,15,26-27,29,31-37,39-4 3-[(6-{[(3,5-dihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 919.81 BXGC0000386 Neodiospyrin C22H14O6 LZAXNDGRDVWTFX-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C(=CC2=O)C1=C(C)C=C(O)C2=C1C(=O)C=CC2=O InChI=1S/C22H14O6/c1-9-5-11-15(25)8-12(22(28)19(11)16(26)6-9)18-10(2)7-17(27)20-13(23)3-4-14(24)21(18)20/h3-8,26-27H,1-2H3 8-hydroxy-2-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione 374.34 16072922 CHEMBL241392 BXGC0000387 Xenognosin A C16H16O3 LOHIEGDVOARVPJ-NSCUHMNNSA-N COC1=C(C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1 InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+ 4-[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]-3-methoxyphenol 256.3 5281296 CHEMBL1087026 BXGC0000388 Nobiletin C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one 402.39 72344 50338976 CHEMBL76447 BXGC0000389 (+)-Zeylenol C21H20O7 AWCUZBLYCWUTRL-UHFFFAOYSA-N OC1C=CC(OC(=O)C2=CC=CC=C2)C(O)C1(O)COC(=O)C1=CC=CC=C1 InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2 5-[(benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoate 384.38 14283260 BXGC0000390 Clusin C22H26O7 SOCNBZCAGNYAED-UHFFFAOYSA-N COC1=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)=CC(OC)=C1OC InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol 402.44 44575537 CHEMBL476708 BXGC0000391 (+)-Ligballinol C18H18O4 AYMLHOROIXAYPH-UHFFFAOYSA-N OC1=CC=C(C=C1)C1OCC2C1COC2C1=CC=C(O)C=C1 InChI=1S/C18H18O4/c19-13-5-1-11(2-6-13)17-15-9-22-18(16(15)10-21-17)12-3-7-14(20)8-4-12/h1-8,15-20H,9-10H2 4-[4-(4-hydroxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]phenol 298.33 9796282 BXGC0000392 Eriodictyol C15H12O6 SBHXYTNGIZCORC-UHFFFAOYSA-N OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 288.26 11095 69393 CHEMBL307893 BXGC0000393 Eriodictyol 7-glucoside C21H22O11 RAFHNDRXYHOLSH-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 450.39 13254471 BXGC0000394 3'-Hydroxy-4',5,6,7,8-pentamethoxyflavone C20H20O8 XFYYZBJXMSDKCV-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3 2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one 388.37 183466 CHEMBL225704 BXGC0000395 Pebrellin C19H18O8 AREVFHPDZQHBHI-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3 2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one 374.34 632255 BXGC0000396 4'-Hydroxy-3',5,6,7,8-pentamethoxyflavone C20H20O8 NHMZUDOXUOAEOH-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C20H20O8/c1-23-14-8-10(6-7-11(14)21)13-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,21H,1-5H3 2-(4-hydroxy-3-methoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one 388.37 21593928 50412271 CHEMBL225703 BXGC0000397 Diosmetin 7-rutinoside C28H32O15 GZSOSUNBTXMUFQ-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 608.54 5353588 CHEMBL1707291 BXGC0000398 Eleutheroside B1 C17H20O10 IKUQEFGEUOOPGY-UHFFFAOYSA-N COC1=CC2=C(OC(=O)C=C2)C(OC)=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3 6,8-dimethoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 384.33 12302276 BXGC0000399 Isofraxidin C11H10O5 HOEVRHHMDJKUMZ-UHFFFAOYSA-N COC1=CC2=C(OC(=O)C=C2)C(OC)=C1O InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3 7-hydroxy-6,8-dimethoxy-2H-chromen-2-one 222.19 5318565 CHEMBL451518 BXGC0000400 Amitenone C53H72O8 LJHHBOPEDAEYGJ-JULFZRGUSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C(CC2=C(O)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(O)C2=O)=C(O)C1=O InChI=1S/C53H72O8/c1-34(2)17-11-19-36(5)21-13-23-38(7)25-15-27-40(9)29-31-42-46(54)50(58)44(51(59)47(42)55)33-45-52(60)48(56)43(49(57)53(45)61)32-30-41(10)28-16-26-39(8)24-14-22-37(6)20-12-18-35(3)4/h17-18,21-22,25-26,29-30,54,56,59,61H,11-16,19-20,23-24, 2-({2,5-dihydroxy-3,6-dioxo-4-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-1,4-dien-1-yl}methyl)-3,6-dihydroxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione 837.13 12306042 BXGC0000401 Glycitein C16H12O5 DXYUAIFZCFRPTH-UHFFFAOYSA-N COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one 284.27 5317750 50241530 CHEMBL513024 BXGC0000402 1-Undecene C11H22 DCTOHCCUXLBQMS-UHFFFAOYSA-N CCCCCCCCCC=C InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3 undec-1-ene 154.29 13190 BXGC0000403 Undecanoic acid C11H22O2 ZDPHROOEEOARMN-UHFFFAOYSA-N CCCCCCCCCCC(O)=O InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13) undecanoic acid 186.29 8180 11A CHEMBL108030 BXGC0000404 Ethyl undecanoate C13H26O2 IAFQYUQIAOWKSB-UHFFFAOYSA-N CCCCCCCCCCC(=O)OCC InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3 ethyl undecanoate 214.34 12327 BXGC0000405 Carrotatoxin C17H24O UGJAEDFOKNAMQD-ZHACJKMWSA-N CCCCCCC\C=C\CC#CC#CC(O)C=C InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10+ (9E)-heptadeca-1,9-dien-4,6-diyn-3-ol 244.37 5353620 BXGC0000406 (E)-2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.5]dec-3-ene C14H14O2 RNEORCMLRJNFGE-MDWZMJQESA-N CC#CC#C\C=C1\OC2(CCCCO2)C=C1 InChI=1S/C14H14O2/c1-2-3-4-5-8-13-9-11-14(16-13)10-6-7-12-15-14/h8-9,11H,6-7,10,12H2,1H3/b13-8+ (2E)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-ene 214.26 5458645 BXGC0000407 Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-octadecanoate C57H102O6 PJHDLKOEJMDTBE-QEDARVKJSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,30,54H,4-15,17,20,22-24,26,29,31- 1-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate 883.42 15607885 BXGC0000408 (R)-Synephrine C9H13NO3 GBBBJHCSNNEWLH-SECBINFHSA-N CNCO[C@@H](O)C1=CC=C(O)C=C1 InChI=1S/C9H13NO3/c1-10-6-13-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1 4-[1-hydroxy-2-(methylamino)ethyl]phenol 183.2 BXGC0000409 Choline C5H14NO OEYIOHPDSNJKLS-UHFFFAOYSA-N C[N+](C)(C)CCO InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 (2-hydroxyethyl)trimethylazanium 104.17 305 DB00122 CHT 50026220 CHEMBL920 BXGC0000410 (4-Hydroxybenzoyl)choline C12H18NO3 BAPAICNRGIBFJT-UHFFFAOYSA-O C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1 InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 {2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium 224.28 151252 BXGC0000411 Hesperaline C14H22NO4 IXSHJXHXZYUCPK-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C(=O)OCC[N+](C)(C)C InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1 [2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium 268.33 12310433 BXGC0000412 Pimpinellidine C13H10O5 BQPRWZCEKZLBHL-UHFFFAOYSA-N COC1=C(OC)C2=C(OC(=O)C=C2)C2=C1OC=C2 InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 5,6-dimethoxy-2H-furo[2,3-h]chromen-2-one 246.22 4825 CHEMBL1491809 BXGC0000413 (+)-Calycanthine C22H26N4 XSYCDVWYEVUDKQ-UHFFFAOYSA-N CN1CCC23C4NC5=C(C=CC=C5)C2(CCN4C)C1NC1=C3C=CC=C1 InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3 21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.32,1?.01,1?.0?,?.013,1?]tetracosa-4(9),5,7,13(18),14,16-hexaene 346.47 264115 CHEMBL1981354 BXGC0000414 N-gamma-L-Glutamyl-L-phenylalanine C14H18N2O5 XHHOHZPNYFQJKL-UHFFFAOYSA-N NC(CC\C(O)=N\C(CC1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21) (2S)-2-amino-4-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}butanoic acid 294.3 558649 BXGC0000415 N-gamma-L-Glutamyl-L-tyrosine C14H18N2O6 VVLXCWVSSLFQDS-UHFFFAOYSA-N NC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22) (2S)-2-amino-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid 310.3 5056755 BXGC0000416 Bufotenine O-glucoside C18H26N2O6 GNUFCIHWKPAEBF-UHFFFAOYSA-N CN(C)CCC1=CNC2=C1C=C(OC1OC(CO)C(O)C(O)C1O)C=C2 InChI=1S/C18H26N2O6/c1-20(2)6-5-10-8-19-13-4-3-11(7-12(10)13)25-18-17(24)16(23)15(22)14(9-21)26-18/h3-4,7-8,14-19,21-24H,5-6,9H2,1-2H3 2-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 366.41 74039123 BXGC0000417 Isopulegone caffeate C19H24O4 SSVXLIRLGPMWSL-UXBLZVDNSA-N CC(=C)C1CCC(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)CC1 InChI=1S/C19H24O4/c1-13(2)16-7-3-15(4-8-16)12-23-19(22)10-6-14-5-9-17(20)18(21)11-14/h5-6,9-11,15-16,20-21H,1,3-4,7-8,12H2,2H3/b10-6+ [4-(prop-1-en-2-yl)cyclohexyl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 316.39 18406287 BXGC0000418 Hydroxy-alpha-sanshool C16H25NO2 LHFKHAVGGJJQFF-JRNWQWJGSA-N C\C=C/C=C/C=C\CC\C=C\C(\O)=N\CC(C)(C)O InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+ (Z,2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid 263.38 46870578 BXGC0000419 N5-Hexanoylspermidine C13H29N3O RIYFDCXURUKYPE-UHFFFAOYSA-N CCCCCC(=O)N(CCCN)CCCCN InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16(12-7-10-15)11-6-5-9-14/h2-12,14-15H2,1H3 N-(4-aminobutyl)-N-(3-aminopropyl)hexanamide 243.39 86127607 BXGC0000420 Dibutyl disulfide C8H18S2 CUDSBWGCGSUXDB-UHFFFAOYSA-N CCCCSSCCCC InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3 1-(butyldisulfanyl)butane 178.36 12386 BXGC0000421 Diethyl disulfide C4H10S2 CETBSQOFQKLHHZ-UHFFFAOYSA-N CCSSCC InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3 (ethyldisulfanyl)ethane 122.25 8077 BXGC0000422 Diethyl malonate C7H12O4 IYXGSMUGOJNHAZ-UHFFFAOYSA-N CCOC(=O)CC(=O)OCC InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 1,3-diethyl propanedioate 160.17 7761 CHEMBL177114 BXGC0000423 2,5-Diethyltetrahydrofuran C8H16O YKWLEIXVUHRKEF-UHFFFAOYSA-N CCC1CCC(CC)O1 InChI=1S/C8H16O/c1-3-7-5-6-8(4-2)9-7/h7-8H,3-6H2,1-2H3 2,5-diethyloxolane 128.21 62913 BXGC0000424 (+)-cis-5,6-Dihydro-5-hydroxy-4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one C14H16O4 VJCNEDVMYQCMBK-UHFFFAOYSA-N COC1=CC(=O)OC(CCC2=CC=CC=C2)C1O InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3 5-hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one 248.27 575067 BXGC0000425 2,3-Dihydroxy-2-methylbutanoic acid C5H10O4 AOWPAWLEXIYETE-UHFFFAOYSA-N CC(O)C(C)(O)C(O)=O InChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8) 2,3-dihydroxy-2-methylbutanoic acid 134.13 301941 BXGC0000426 6-Hydroxydaidzein 4'-glucoside C21H20O10 ZWSNUPOSLDAWJS-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2=COC3=CC(O)=C(O)C=C3C2=O)C(O)C(O)C1O InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2 6,7-dihydroxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 432.38 131750883 BXGC0000427 Diisopropyl disulfide C6H14S2 LZAZXBXPKRULLB-UHFFFAOYSA-N CC(C)SSC(C)C InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3 2-(propan-2-yldisulfanyl)propane 150.31 77932 BXGC0000428 Lycopersiconol C21H34O3 FGDFFHLIMDMCJI-UHFFFAOYSA-N CC(=O)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CCC12C InChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h13-19,23-24H,4-11H2,1-3H3 1-{5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}ethan-1-one 334.49 4097385 BXGC0000429 2-Pyrrolidinone C8H14N2O2 DSCOHTVBTNDPQA-UHFFFAOYSA-N OC1=CCCN1.O=C1CCCN1 InChI=1S/2C4H7NO/c2*6-4-2-1-3-5-4/h1-3H2,(H,5,6);2,5-6H,1,3H2 pyrrolidin-2-one 170.21 BXGC0000430 Gossypol C30H30O8 QBKSWRVVCFFDOT-UHFFFAOYSA-N CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde 518.55 3503 DB13044 23223 CHEMBL51483 BXGC0000431 3-O-Methylcoumestrol C16H10O5 YQBVKPREVBFWSA-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1=C(C3=C(O1)C=C(O)C=C3)C(=O)O2 InChI=1S/C16H10O5/c1-19-9-3-5-11-13(7-9)21-16(18)14-10-4-2-8(17)6-12(10)20-15(11)14/h2-7,17H,1H3 14-hydroxy-5-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 282.25 131750884 BXGC0000432 Lansiol C33H56O CGINCLVPUDBIKV-UHFFFAOYSA-N CC(CC(C)C(C)(C)C(C)=C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C33H56O/c1-21(2)29(5,6)23(4)20-22(3)24-14-18-33(11)26-12-13-27-30(7,8)28(34)16-17-31(27,9)25(26)15-19-32(24,33)10/h15,22-24,26-28,34H,1,12-14,16-20H2,2-11H3 2,6,6,11,15-pentamethyl-14-(4,5,5,6-tetramethylhept-6-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 468.8 14219463 BXGC0000433 Triacetin C9H14O6 URAYPUMNDPQOKB-UHFFFAOYSA-N CC(=O)OCC(COC(C)=O)OC(C)=O InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 1,3-bis(acetyloxy)propan-2-yl acetate 218.2 5541 CHEMBL1489254 BXGC0000434 Ethanol C2H6O LFQSCWFLJHTTHZ-UHFFFAOYSA-N CCO InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 ethanol 46.07 702 DB00898 EOH CHEMBL545 BXGC0000435 Ethylene C2H4 VGGSQFUCUMXWEO-UHFFFAOYSA-N C=C InChI=1S/C2H4/c1-2/h1-2H2 ethene 28.05 6325 CHEMBL117822 BXGC0000436 Glycerol C3H8O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N OCC(O)CO InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 propane-1,2,3-triol 92.09 753 DB09462 GOL CHEMBL692 BXGC0000437 Nonane C9H20 BKIMMITUMNQMOS-UHFFFAOYSA-N CCCCCCCCC InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 nonane 128.26 8141 DD9 CHEMBL335900 BXGC0000438 Octane C8H18 TVMXDCGIABBOFY-UHFFFAOYSA-N CCCCCCCC InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 octane 114.23 356 OCT CHEMBL134886 BXGC0000439 Chloroform CHCl3 HEDRZPFGACZZDS-UHFFFAOYSA-N ClC(Cl)Cl InChI=1S/CHCl3/c2-1(3)4/h1H trichloromethane 119.38 6212 MCH CHEMBL44618 BXGC0000440 Cyclohexane C6H12 XDTMQSROBMDMFD-UHFFFAOYSA-N C1CCCCC1 InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 cyclohexane 84.16 8078 CHX CHEMBL15980 BXGC0000441 Dimethyl sulfoxide C2H6OS IAZDPXIOMUYVGZ-UHFFFAOYSA-N CS(C)=O InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 methanesulfinylmethane 78.13 679 DMS 50026472 CHEMBL504 BXGC0000442 Hexane C6H14 VLKZOEOYAKHREP-UHFFFAOYSA-N CCCCCC InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 hexane 86.18 8058 HEX CHEMBL15939 BXGC0000443 Furocoumarinic acid glucoside C17H18O9 XRLPSAYLYDMYGX-OWOJBTEDSA-N OCC1OC(OC2=C(\C=C\C(O)=O)C=C3C=COC3=C2)C(O)C(O)C1O InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1+ (2E)-3-(6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)prop-2-enoic acid 366.32 131750885 BXGC0000444 4-Phenyl-2-butenal C10H10O WLNLUFZWBZXINT-SNAWJCMRSA-N O=C\C=C\CC1=CC=CC=C1 InChI=1S/C10H10O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-7,9H,8H2/b5-4+ (2E)-4-phenylbut-2-enal 146.19 11008054 BXGC0000445 Pentane C5H12 OFBQJSOFQDEBGM-UHFFFAOYSA-N CCCCC InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 pentane 72.15 8003 LNK CHEMBL16102 BXGC0000446 2-Aminoethanol C2H7NO HZAXFHJVJLSVMW-UHFFFAOYSA-N NCCO InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 2-aminoethan-1-ol 61.08 700 DB03994 ETA 7973 CHEMBL104943 BXGC0000447 Lubiminol C15H26O3 NPIIWZCGVADPIE-UHFFFAOYSA-N CC1C(O)C(O)CC(CO)C11CCC(C1)C(C)=C InChI=1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3 10-(hydroxymethyl)-6-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-7,8-diol 254.37 74427786 BXGC0000448 Ginkgolide J C20H24O10 LMEHVEUFNRJAAV-UHFFFAOYSA-N CC1C(=O)OC2CC34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3 8-tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,?.0?,11.013,1?]nonadecane-5,15,18-trione 424.4 163776 BXGC0000449 Lucyoside O C36H58O9 MCHSLZNQYJXEPC-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H58O9/c1-31(2)12-14-36(30(42)43)15-13-34(6)19(20(36)16-31)8-9-24-33(5)17-21(38)28(32(3,4)23(33)10-11-35(24,34)7)45-29-27(41)26(40)25(39)22(18-37)44-29/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43) 11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 634.84 85117733 BXGC0000450 Stigmastentriol C29H50O3 NZSAHCYFUVNLPX-UHFFFAOYSA-N CCC(CC(O)C(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3 14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-5,9-diol 446.71 72830915 BXGC0000451 Tiglic acid C5H8O2 UIERETOOQGIECD-ARJAWSKDSA-N C\C=C(\C)C(O)=O InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3- (2E)-2-methylbut-2-enoic acid 100.12 643915 CHEMBL55941 BXGC0000452 Ascladiol C7H8O4 LYJDVGNTDYPSTE-LZCJLJQNSA-N OC\C=C1\OC(=O)C(CO)=C1 InChI=1S/C7H8O4/c8-2-1-6-3-5(4-9)7(10)11-6/h1,3,8-9H,2,4H2/b6-1+ (5E)-5-(2-hydroxyethylidene)-3-(hydroxymethyl)-2,5-dihydrofuran-2-one 156.14 131750886 BXGC0000453 Asparagusic acid C4H6O2S2 AYGMEFRECNWRJC-UHFFFAOYSA-N OC(=O)C1CSSC1 InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6) 1,2-dithiolane-4-carboxylic acid 150.22 16682 CHEMBL3581910 BXGC0000454 Asparagusic acid syn-S-oxide C4H6O3S2 WKCDMZVXQHXDPX-ZMQIUWNVSA-N OC(=O)[C@@H]1CSS(=O)C1 InChI=1S/C4H6O3S2/c5-4(6)3-1-8-9(7)2-3/h3H,1-2H2,(H,5,6)/t3-,9?/m1/s1 (4R)-1-oxo-1?f?,2-dithiolane-4-carboxylic acid 166.22 131750887 BXGC0000455 9-Azabicyclo[3.3.1]nonan-3-one C8H13NO JIYPUEZSSJAXBO-UHFFFAOYSA-N O=C1CC2CCCC(C1)N2 InChI=1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2 9-azabicyclo[3.3.1]nonan-3-one 139.19 145745 BXGC0000456 (S)-2-Azetidinecarboxylic acid C4H7NO2 IADUEWIQBXOCDZ-UHFFFAOYSA-N OC(=O)C1CCN1 InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7) azetidine-2-carboxylic acid 101.1 17288 50000108 CHEMBL33592 BXGC0000457 Glucoobtusifolin C22H22O10 JMDQOFZFOJHOMU-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C(C)=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3 8-hydroxy-1-methoxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 446.4 4484070 BXGC0000458 L-Asparagine C4H8N2O3 DCXYFEDJOCDNAF-REOHCLBHSA-N N[C@@H](CC(N)=O)C(O)=O InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 (2S)-2-amino-3-carbamoylpropanoic acid 132.12 6267 DB00174 ASN 181137 CHEMBL58832 BXGC0000459 Macrophorin D C28H40O8 QWFKAUWCRFDRMZ-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(=O)OCC1=CC(=O)C2(CC3C(=C)CCC4C(C)(C)CCCC34C)OC2C1O InChI=1S/C28H40O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,23-24,33-34H,1,6-10,12-15H2,2-5H3,(H,30,31) 5-({6-[(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid 504.61 85363813 BXGC0000460 Arabinopyranobiose C10H18O9 FVPQAMUWCNJRQW-UHFFFAOYSA-N OC1COC(OC2C(O)COC(O)C2O)C(O)C1O InChI=1S/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2 2-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxane-3,4,5-triol 282.24 12442732 BXGC0000461 Tricetin C15H10O7 ARSRJFRKVXALTF-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 302.24 5281701 DB08230 MYF 26656 CHEMBL247484 BXGC0000462 Lucyoside Q C36H58O9 CEMJRABGGWOEJQ-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,7)34(19,6)14-15-36(20,17-25(31)39)30(43)45-29-28(42)27(41)26(40)21(18-37)44-29/h8,20-29,37-42H,9-18H2,1-7H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 634.84 74029748 BXGC0000463 Isopetasoside C21H32O7 AVZCSGMWWXMJEA-UHFFFAOYSA-N CC1C(CCC2=CC(=O)C(CC12C)=C(C)C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H32O7/c1-10(2)13-8-21(4)11(3)15(6-5-12(21)7-14(13)23)27-20-19(26)18(25)17(24)16(9-22)28-20/h7,11,15-20,22,24-26H,5-6,8-9H2,1-4H3 4a,5-dimethyl-3-(propan-2-ylidene)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 396.47 131750888 BXGC0000464 Torvoside C C39H64O13 DRLHUZGVDNWMNU-UHFFFAOYSA-N CC1C2C(CC3C4CC(OC5OC(C)C(O)C(OC6OC(C)C(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC23C)OC11OCC(C)CC1O InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3 2-[(3,5-dihydroxy-2-methyl-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-3,16'-dioloxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol 740.92 12313943 BXGC0000465 Torvoside D C38H62O13 FOCICMJCJFCWOL-UHFFFAOYSA-N CC1C2C(CC3C4CC(OC5OC(C)C(O)C(OC6OCC(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC23C)OC11OCC(C)CC1O InChI=1S/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3 2-[(3,5-dihydroxy-2-methyl-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-3,16'-dioloxy}oxan-4-yl)oxy]oxane-3,4,5-triol 726.89 12313941 BXGC0000466 3-O-Protocatechuoylceanothic acid C37H50O8 FGJNOXMHWXEMHU-UHFFFAOYSA-N CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(CCC34C)C(C)(C)C(OC(=O)C3=CC(O)=C(O)C=C3)C5C(O)=O)C12)C(O)=O InChI=1S/C37H50O8/c1-19(2)21-12-15-37(32(43)44)17-16-34(5)22(27(21)37)9-11-26-35(34,6)14-13-25-33(3,4)29(28(30(40)41)36(25,26)7)45-31(42)20-8-10-23(38)24(39)18-20/h8,10,18,21-22,25-29,38-39H,1,9,11-17H2,2-7H3,(H,40,41)(H,43,44) 16-(3,4-dihydroxybenzoyloxy)-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.02,1?.0?,?.01?,1?]icosane-5,15-dicarboxylic acid 622.79 85245649 BXGC0000467 5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B C30H36O11 GCRPDPKXRPYCEV-UHFFFAOYSA-N CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O InChI=1S/C30H36O11/c1-5-37-28-9-6-7-17(31)25(28,3)14-8-10-27(36)23(35)40-26(4)19-12-24(2)16(22(34)39-19)13-38-29(15(14)11-18(28)32)21(33)20(24)30(26,27)41-29/h6-7,14-16,18-20,32,36H,5,8-13H2,1-4H3 14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacos-11-ene-4,10,22,29-tetrone 572.6 131750889 BXGC0000468 2'',6''-Digalloyliriflophenone 3-C-glucoside C33H28O18 KSLXEOVMWLSIDW-UHFFFAOYSA-N OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1COC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C=C2)=C1O InChI=1S/C33H28O18/c34-14-3-1-11(2-4-14)24(41)22-15(35)9-16(36)23(28(22)45)30-31(51-33(48)13-7-19(39)26(43)20(40)8-13)29(46)27(44)21(50-30)10-49-32(47)12-5-17(37)25(42)18(38)6-12/h1-9,21,27,29-31,34-40,42-46H,10H2 4,5-dihydroxy-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 712.56 131750890 BXGC0000469 2'',3'',6''-Trigalloyliriflophenone 3-C-glucoside C40H32O22 VSDICXYKDIGSQV-UHFFFAOYSA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C=C2)=C1O InChI=1S/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2 {3-hydroxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate 864.67 131750891 BXGC0000470 Chalconaringenin C15H12O5 YQHMWTPYORBCMF-ZZXKWVIFSA-N OC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O)C=C2O)C=C1 InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ (2E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one 272.25 5280960 50042993 CHEMBL338066 BXGC0000471 Oleyl alcohol C18H36O ALSTYHKOOCGGFT-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCCCCO InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9+ (9Z)-octadec-9-en-1-ol 268.48 5367665 BXGC0000472 4-Methylbenzoic acid C8H8O2 LPNBBFKOUUSUDB-UHFFFAOYSA-N CC1=CC=C(C=C1)C(O)=O InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) 4-methylbenzoic acid 136.15 7470 4MA CHEMBL21708 BXGC0000473 2-Methylbenzaldehyde C8H8O BTFQKIATRPGRBS-UHFFFAOYSA-N CC1=CC=CC=C1C=O InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 2-methylbenzaldehyde 120.15 10722 85648 CHEMBL1487138 BXGC0000474 3-Methylbenzaldehyde C8H8O OVWYEQOVUDKZNU-UHFFFAOYSA-N CC1=CC(C=O)=CC=C1 InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 3-methylbenzaldehyde 120.15 12105 85649 BXGC0000475 4-Methylbenzaldehyde C8H8O FXLOVSHXALFLKQ-UHFFFAOYSA-N CC1=CC=C(C=O)C=C1 InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 4-methylbenzaldehyde 120.15 7725 50159265 CHEMBL190927 BXGC0000476 1,8,8-Trimethyl-2-oxabicyclo[3.2.1]octan-3-one C10H16O2 AXRMSBLBSHJLGO-UHFFFAOYSA-N CC1(C)C2CCC1(C)OC(=O)C2 InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3 1,8,8-trimethyl-2-oxabicyclo[3.2.1]octan-3-one 168.23 274476 BXGC0000477 p-Mentha-1,3,5,8-tetraene C10H12 MMSLOZQEMPDGPI-UHFFFAOYSA-N CC(=C)C1=CC=C(C)C=C1 InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3 1-methyl-4-(prop-1-en-2-yl)benzene 132.2 62385 BXGC0000478 2,4,6-Tribromophenol C6H3Br3O BSWWXRFVMJHFBN-UHFFFAOYSA-N OC1=C(Br)C=C(Br)C=C1Br InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H 2,4,6-tribromophenol 330.8 1483 TBP CHEMBL220087 BXGC0000479 1,3,5-Trichloro-2-methoxybenzene C7H5Cl3O WCVOGSZTONGSQY-UHFFFAOYSA-N COC1=C(Cl)C=C(Cl)C=C1Cl InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 1,3,5-trichloro-2-methoxybenzene 211.47 6884 BXGC0000480 Phloroacetophenone C8H8O4 XLEYFDVVXLMULC-UHFFFAOYSA-N CC(=O)C1=C(O)C=C(O)C=C1O InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3 1-(2,4,6-trihydroxyphenyl)ethan-1-one 168.15 68073 83X 50249070 CHEMBL452477 BXGC0000481 Xanthoxylin C10H12O4 FBUBVLUPUDBFME-UHFFFAOYSA-N COC1=CC(O)=C(C(C)=O)C(OC)=C1 InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one 196.2 66654 CHEMBL450288 BXGC0000482 2',6'-Dihydroxy-4'-methoxyacetophenone C9H10O4 GKSGTWUNURZTKD-UHFFFAOYSA-N COC1=CC(O)=C(C(C)=O)C(O)=C1 InChI=1S/C9H10O4/c1-5(10)9-7(11)3-6(13-2)4-8(9)12/h3-4,11-12H,1-2H3 1-(2,6-dihydroxy-4-methoxyphenyl)ethan-1-one 182.17 24135 50071808 CHEMBL490514 BXGC0000483 Domesticoside C15H20O9 XERRGONJPVYTDB-UHFFFAOYSA-N COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C(C)=O)C(O)=C1 InChI=1S/C15H20O9/c1-6(17)11-8(18)3-7(22-2)4-9(11)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3 1-(2-hydroxy-4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one 344.31 75072039 BXGC0000484 2,4,5-Trimethoxybenzaldehyde C10H12O4 IAJBQAYHSQIQRE-UHFFFAOYSA-N COC1=CC(OC)=C(OC)C=C1C=O InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 2,4,5-trimethoxybenzaldehyde 196.2 20525 CHEMBL1164301 BXGC0000485 3,5-Dihydroxy-4-methoxybenzaldehyde C8H8O4 UAFQVVYJCLAIGY-UHFFFAOYSA-N COC1=C(O)C=C(C=O)C=C1O InChI=1S/C8H8O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h2-4,10-11H,1H3 3,5-dihydroxy-4-methoxybenzaldehyde 168.15 12928004 CHEMBL89737 BXGC0000486 4-Hydroxy-3,5-dimethoxybenzaldehyde C9H10O4 KCDXJAYRVLXPFO-UHFFFAOYSA-N COC1=CC(C=O)=CC(OC)=C1O InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 4-hydroxy-3,5-dimethoxybenzaldehyde 182.17 8655 CHEMBL225303 BXGC0000487 2,4,6-Trihydroxybenzoic acid C7H6O5 IBHWREHFNDMRPR-UHFFFAOYSA-N OC(=O)C1=C(O)C=C(O)C=C1O InChI=1S/C7H6O5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H,(H,11,12) 2,4,6-trihydroxybenzoic acid 170.12 66520 108031 CHEMBL3747578 BXGC0000488 Methyl 2,4,6-trihydroxybenzoate C8H8O5 AQDIJIAUYXOCGX-UHFFFAOYSA-N COC(=O)C1=C(O)C=C(O)C=C1O InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3 methyl 2,4,6-trihydroxybenzoate 184.15 76600 BXGC0000489 Phlorisobutyrophenone 2-glucoside C16H22O9 PSBKCHXAPMSDFN-UHFFFAOYSA-N CC(C)C(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C=C1O InChI=1S/C16H22O9/c1-6(2)12(20)11-8(19)3-7(18)4-9(11)24-16-15(23)14(22)13(21)10(5-17)25-16/h3-4,6,10,13-19,21-23H,5H2,1-2H3 1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-methylpropan-1-one 358.34 73009474 BXGC0000490 2-(4-Methylphenyl)-2-propanol C10H14O XLPDVYGDNRIQFV-UHFFFAOYSA-N CC1=CC=C(C=C1)C(C)(C)O InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3 2-(4-methylphenyl)propan-2-ol 150.22 14529 CHEMBL3186822 BXGC0000491 1-(1-Methoxy-1-methylethyl)-4-methylbenzene C11H16O YCCVSCJOXISVEI-UHFFFAOYSA-N COC(C)(C)C1=CC=C(C)C=C1 InChI=1S/C11H16O/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5-8H,1-4H3 1-(2-methoxypropan-2-yl)-4-methylbenzene 164.24 14121774 BXGC0000492 3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol C40H58O5 VIOJJXRZEGPFSJ-DKLMTRRASA-N C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)26-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)27-34(45-40)28-38(40,10)43/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol 618.89 15298697 BXGC0000493 Erinacine G C25H36O8 HVLLJUVTXKLMKW-UHFFFAOYSA-N CC(C)C(=O)CCC1(C)CCC2(C)C3OC4OCC5(O)C(O)C(=CCC2C1=O)C3C4(O)C5O InChI=1S/C25H36O8/c1-12(2)15(26)7-8-22(3)9-10-23(4)14(18(22)28)6-5-13-16-19(23)33-21-25(16,31)20(29)24(30,11-32-21)17(13)27/h5,12,14,16-17,19-21,27,29-31H,6-11H2,1-4H3 1,17,18,19-tetrahydroxy-7,10-dimethyl-10-(4-methyl-3-oxopentyl)-3,5-dioxapentacyclo[13.3.1.0?,1?.0?,1?.0?,12]nonadec-14-en-11-one 464.55 85182202 BXGC0000494 Erinacine E C25H36O6 YUCYEVHMFBEBSC-UHFFFAOYSA-N CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(O)C56O)C3(C)CCC2(C)CC1 InChI=1S/C25H36O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-21,26-29H,6-11H2,1-4H3 9,12-dimethyl-6-(propan-2-yl)-14,16-dioxahexacyclo[16.3.1.0?,12.0?,?.013,21.01?,2?]docosa-1,5-diene-18,19,20,22-tetrol 432.55 73082498 BXGC0000495 3',4'-Dihydroxyacetophenone C8H8O3 UCQUAMAQHHEXGD-UHFFFAOYSA-N CC(=O)C1=CC(O)=C(O)C=C1 InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3 1-(3,4-dihydroxyphenyl)ethan-1-one 152.15 14530 CHEMBL243161 BXGC0000496 Zierin C14H17NO7 KCVXNPDAHDGXFD-UHFFFAOYSA-N OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2 2-(3-hydroxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile 311.29 4479458 BXGC0000497 Vanillin C8H8O3 MWOOGOJBHIARFG-UHFFFAOYSA-N COC1=CC(C=O)=CC=C1O InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 4-hydroxy-3-methoxybenzaldehyde 152.15 1183 V55 50177405 CHEMBL13883 BXGC0000498 Vanillin acetate C10H10O4 PZSJOBKRSVRODF-UHFFFAOYSA-N COC1=C(OC(C)=O)C=CC(C=O)=C1 InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3 4-formyl-2-methoxyphenyl acetate 194.18 61229 BXGC0000499 Vanilloside C14H18O8 LPRNQMUKVDHCFX-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(C=O)=C1 InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3 3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde 314.29 3648225 BXGC0000500 2,4-Dihydroxybenzoic acid C7H6O4 UIAFKZKHHVMJGS-UHFFFAOYSA-N OC(=O)C1=C(O)C=C(O)C=C1 InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) 2,4-dihydroxybenzoic acid 154.12 1491 DB02839 DOB 74208 CHEMBL328910 BXGC0000501 2-Hydroxy-4-methoxybenzoic acid C8H8O4 MRIXVKKOHPQOFK-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C(O)=O InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) 2-hydroxy-4-methoxybenzoic acid 168.15 75231 CHEMBL507095 BXGC0000502 Gentisic acid C7H6O4 WXTMDXOMEHJXQO-UHFFFAOYSA-N OC(=O)C1=C(O)C=CC(O)=C1 InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) 2,5-dihydroxybenzoic acid 154.12 3469 GTQ 50335808 CHEMBL1461 BXGC0000503 2,6-Dihydroxybenzoic acid C7H6O4 AKEUNCKRJATALU-UHFFFAOYSA-N OC(=O)C1=C(O)C=CC=C1O InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) 2,6-dihydroxybenzoic acid 154.12 9338 GRE 92712 CHEMBL454808 BXGC0000504 Vanillic acid C8H8O4 WKOLLVMJNQIZCI-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C(O)=O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) 4-hydroxy-3-methoxybenzoic acid 168.15 8468 50337364 CHEMBL120568 BXGC0000505 Protocatechuic acid C7H6O4 YQUVCSBJEUQKSH-UHFFFAOYSA-N OC(=O)C1=CC(O)=C(O)C=C1 InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) 3,4-dihydroxybenzoic acid 154.12 72 DHB 50100861 CHEMBL37537 BXGC0000506 3,5-Dihydroxybenzoic acid C7H6O4 UYEMGAFJOZZIFP-UHFFFAOYSA-N OC(=O)C1=CC(O)=CC(O)=C1 InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) 3,5-dihydroxybenzoic acid 154.12 7424 34D 50336490 CHEMBL95308 BXGC0000507 Phloretic acid C9H10O3 NMHMNPHRMNGLLB-UHFFFAOYSA-N OC(=O)CCC1=CC=C(O)C=C1 InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) 3-(4-hydroxyphenyl)propanoic acid 166.17 10394 DB03897 HPP CHEMBL1172560 BXGC0000508 Eremopetasinorol C13H20O2 GBUDXEBRIWMUIF-UHFFFAOYSA-N CC1C(O)CCC2CC(=CC12C)C(C)=O InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3 1-(5-hydroxy-3a,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-2-yl)ethan-1-one 208.3 131750892 BXGC0000509 Eremopetasinorone A C13H18O2 JJZRURWGJILXRH-UHFFFAOYSA-N CC1C(=O)CCC2CC(=CC12C)C(C)=O InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3 2-acetyl-3a,4-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-one 206.28 85167039 BXGC0000510 Epoxyeremopetasinorol C13H20O3 IDTQMVOQRHWPMV-UHFFFAOYSA-N CC1C(O)CCC2CC3(OC3C12C)C(C)=O InChI=1S/C13H20O3/c1-7-10(15)5-4-9-6-13(8(2)14)11(16-13)12(7,9)3/h7,9-11,15H,4-6H2,1-3H3 1-{3-hydroxy-1b,2-dimethyl-octahydro-1aH-indeno[1,2-b]oxiren-6a-yl}ethan-1-one 224.3 131750893 BXGC0000511 1,4-Dimethoxybenzene C8H10O2 OHBQPCCCRFSCAX-UHFFFAOYSA-N COC1=CC=C(OC)C=C1 InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 1,4-dimethoxybenzene 138.16 9016 36302 CHEMBL1668604 BXGC0000512 1,3-Dimethoxybenzene C8H10O2 DPZNOMCNRMUKPS-UHFFFAOYSA-N COC1=CC(OC)=CC=C1 InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3 1,3-dimethoxybenzene 138.16 9025 CHEMBL2252486 BXGC0000513 2-Methoxy-4-vinylphenol C9H10O2 YOMSJEATGXXYPX-UHFFFAOYSA-N COC1=CC(C=C)=CC=C1O InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6,10H,1H2,2H3 4-ethenyl-2-methoxyphenol 150.17 332 4M4 CHEMBL1232595 BXGC0000514 2,6-Dimethoxy-1,4-benzoquinone C8H8O4 OLBNOBQOQZRLMP-UHFFFAOYSA-N COC1=CC(=O)C=C(OC)C1=O InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione 168.15 68262 KIA CHEMBL448515 BXGC0000515 2-Chloro-1,3-dimethoxy-5-methylbenzene C9H11ClO2 IOXKXMFPMHDABX-UHFFFAOYSA-N COC1=CC(C)=CC(OC)=C1Cl InChI=1S/C9H11ClO2/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5H,1-3H3 2-chloro-1,3-dimethoxy-5-methylbenzene 186.64 13939349 BXGC0000516 Diosmetin C16H12O6 MBNGWHIJMBWFHU-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one 300.26 5281612 J8D 23414 CHEMBL90568 BXGC0000517 Zapotinin C18H16O6 BFXYIQRRGIMMSR-UHFFFAOYSA-N COC1=CC=CC(OC)=C1C1=CC(=O)C2=C(O1)C=CC(OC)=C2O InChI=1S/C18H16O6/c1-21-11-5-4-6-12(22-2)17(11)15-9-10(19)16-13(24-15)7-8-14(23-3)18(16)20/h4-9,20H,1-3H3 2-(2,6-dimethoxyphenyl)-5-hydroxy-6-methoxy-4H-chromen-4-one 328.32 44257595 BXGC0000518 Hibiscitrin C21H20O14 FYQLKIUMCHVQQI-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3O)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2 5,7,8-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 496.38 15559736 BXGC0000519 1,8-Dihydroxy-3-hydroxymethylanthraquinone 8-O-b-D-glucoside C21H20O10 KIZBWUUJNJEYCM-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2O)C3=O)C(O)C(O)C1O InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2 1-hydroxy-3-(hydroxymethyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 432.38 14077415 BXGC0000520 2,6-Dimethoxy-4-methylphenol C9H12O3 ZFBNNSOJNZBLLS-UHFFFAOYSA-N COC1=CC(C)=CC(OC)=C1O InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3 2,6-dimethoxy-4-methylphenol 168.19 240925 CHEMBL205268 BXGC0000521 (+)-Asarinin C20H18O6 PEYUIKBAABKQKQ-UHFFFAOYSA-N C1OC2=C(O1)C=C(C=C2)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2 5-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole 354.35 5204 CHEMBL1904496 BXGC0000522 Cyclovariegatin C18H10O8 YXRBIRYXOSYHBV-UHFFFAOYSA-N OC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O InChI=1S/C18H10O8/c19-8-2-1-6(3-9(8)20)13-15(23)16(24)14-7-4-10(21)11(22)5-12(7)26-18(14)17(13)25/h1-5,19-23H 5-(3,4-dihydroxyphenyl)-4,11,12-trihydroxy-8-oxatricyclo[7.4.0.02,?]trideca-1(9),2(7),4,10,12-pentaene-3,6-dione 354.27 137185900 BXGC0000523 2-Hydroxy-6-pentadecylbenzoic acid C22H36O3 ADFWQBGTDJIESE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25) 2-hydroxy-6-pentadecylbenzoic acid 348.52 167551 50240436 CHEMBL33778 BXGC0000524 4-Methoxybenzaldehyde C8H8O2 ZRSNZINYAWTAHE-UHFFFAOYSA-N COC1=CC=C(C=O)C=C1 InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 4-methoxybenzaldehyde 136.15 31244 50139370 CHEMBL161598 BXGC0000525 3,6-Dimethoxy-4-phenanthrenol C16H14O3 GKDSKCYMUUXQLA-UHFFFAOYSA-N COC1=CC2=C(C=C1)C=CC1=C2C(O)=C(OC)C=C1 InChI=1S/C16H14O3/c1-18-12-7-5-10-3-4-11-6-8-14(19-2)16(17)15(11)13(10)9-12/h3-9,17H,1-2H3 3,6-dimethoxyphenanthren-4-ol 254.28 617472 BXGC0000526 Octacosanal C28H56O LVXORIXZNUNHGQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C28H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h28H,2-27H2,1H3 octacosanal 408.74 3084376 BXGC0000527 Wine lactone C10H14O2 NQWBFQXRASPNLB-UHFFFAOYSA-N CC1C2CCC(C)=CC2OC1=O InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-one 166.22 6427076 BXGC0000528 Salicylic acid C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 2-hydroxybenzoic acid 138.12 338 DB00936 SAL 26193 CHEMBL424 BXGC0000529 Hexacosanal C26H52O QAXXQMIHMLTJQI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C26H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h26H,2-25H2,1H3 hexacosanal 380.69 3084462 BXGC0000530 Hydroquinone C6H6O2 QIGBRXMKCJKVMJ-UHFFFAOYSA-N OC1=CC=C(O)C=C1 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H benzene-1,4-diol 110.11 785 DB09526 HQE 26190 CHEMBL537 BXGC0000531 Mequinol C7H8O2 NWVVVBRKAWDGAB-UHFFFAOYSA-N COC1=CC=C(O)C=C1 InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3 4-methoxyphenol 124.14 9015 4KS CHEMBL544 BXGC0000532 Cinnamyl alcohol C9H10O OOCCDEMITAIZTP-UHFFFAOYSA-N OCC=CC1=CC=CC=C1 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2 3-phenylprop-2-en-1-ol 134.18 308 CHEMBL3183153 BXGC0000533 trans-Cinnamyl alcohol C9H10O OOCCDEMITAIZTP-QPJJXVBHSA-N OC\C=C\C1=CC=CC=C1 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ (2E)-3-phenylprop-2-en-1-ol 134.18 5315892 50310446 CHEMBL324794 BXGC0000534 Cinnamyl acetate C11H12O2 WJSDHUCWMSHDCR-YVMONPNESA-N CC(=O)OC\C=C/C1=CC=CC=C1 InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5- (2Z)-3-phenylprop-2-en-1-yl acetate 176.21 5315912 BXGC0000535 2-Methyloctacosane C29H60 YGCGPCUUTAKOEU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3 2-methyloctacosane 408.79 519147 BXGC0000536 Phenol C6H6O ISWSIDIOOBJBQZ-UHFFFAOYSA-N OC1=CC=CC=C1 InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H phenol 94.11 996 DB03255 IPH 26187 CHEMBL14060 BXGC0000537 Acetylsalicylic acid C9H8O4 BSYNRYMUTXBXSQ-UHFFFAOYSA-N CC(=O)OC1=CC=CC=C1C(O)=O InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) 2-(acetyloxy)benzoic acid 180.16 2244 DB00945 AIN 22360 CHEMBL25 BXGC0000538 (R)-Norepinephrine C8H11NO3 SFLSHLFXELFNJZ-UHFFFAOYSA-N NCC(O)C1=CC(O)=C(O)C=C1 InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol 169.18 951 35234 CHEMBL432 BXGC0000539 Anthranilic acid C7H7NO2 RWZYAGGXGHYGMB-UHFFFAOYSA-N NC1=CC=CC=C1C(O)=O InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) 2-aminobenzoic acid 137.14 227 DB04166 BE2 50376751 CHEMBL14173 BXGC0000540 Methyl anthranilate C8H9NO2 VAMXMNNIEUEQDV-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1N InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 methyl 2-aminobenzoate 151.16 8635 CHEMBL1493986 BXGC0000541 (??)-Leucine C6H13NO2 ROHFNLRQFUQHCH-UHFFFAOYSA-N CC(C)CC(N)C(O)=O InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) (2S)-2-amino-4-methylpentanoic acid 131.17 857 CHEMBL46575 BXGC0000542 2-Amino-3-methylimidazo[4,5-f]quinoline C11H10N4 ARZWATDYIYAUTA-UHFFFAOYSA-N CN1C(N)=NC2=C1C=CC1=NC=CC=C21 InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14) 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine 198.22 53462 CHEMBL1233049 BXGC0000543 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline C12H12N4 GMGWMIJIGUYNAY-UHFFFAOYSA-N CN1C(N)=NC2=C1C(C)=CC1=C2C=CC=N1 InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15) 3,4-dimethyl-3H-imidazo[4,5-f]quinolin-2-amine 212.25 62274 BXGC0000544 5,6,7,8-Tetrahydro-2,4-dimethylquinoline C11H15N ZBIKAJHAGKBFKR-UHFFFAOYSA-N CC1=NC2=C(CCCC2)C(C)=C1 InChI=1S/C11H15N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h7H,3-6H2,1-2H3 2,4-dimethyl-5,6,7,8-tetrahydroquinoline 161.24 5321849 BXGC0000545 5,6,7,8-Tetrahydro-4-methylquinoline C10H13N LGYCOYCCCKHXGC-UHFFFAOYSA-N CC1=CC=NC2=C1CCCC2 InChI=1S/C10H13N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h6-7H,2-5H2,1H3 4-methyl-5,6,7,8-tetrahydroquinoline 147.22 185667 BXGC0000546 (R)-2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside C15H19NO10 WTGXAWKVZMQEDA-UHFFFAOYSA-N COC1=CC2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2 InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3 4-hydroxy-7-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 373.31 4480305 BXGC0000547 2,3,5-Trimethylfuran C7H10O NJXZFRUNHWKHEC-UHFFFAOYSA-N CC1=CC(C)=C(C)O1 InChI=1S/C7H10O/c1-5-4-6(2)8-7(5)3/h4H,1-3H3 2,3,5-trimethylfuran 110.15 517859 BXGC0000548 Tryptamine C10H12N2 APJYDQYYACXCRM-UHFFFAOYSA-N NCCC1=CNC2=CC=CC=C12 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 2-(1H-indol-3-yl)ethan-1-amine 160.22 1150 DB08653 TSS 50024210 CHEMBL6640 BXGC0000549 Urocanic acid C6H6N2O2 LOIYMIARKYCTBW-UPHRSURJSA-N OC(=O)\C=C/C1=CN=CN1 InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1- (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid 138.12 1549103 CHEMBL1316726 BXGC0000550 5-Ethyl-2,3-dimethylpyrazine C8H12N2 CIBKSMZEVHTQLG-UHFFFAOYSA-N CCC1=CN=C(C)C(C)=N1 InChI=1S/C8H12N2/c1-4-8-5-9-6(2)7(3)10-8/h5H,4H2,1-3H3 5-ethyl-2,3-dimethylpyrazine 136.19 27460 CHEMBL94736 BXGC0000551 5-Ethyl-2-methylpyridine C8H11N NTSLROIKFLNUIJ-UHFFFAOYSA-N CCC1=CN=C(C)C=C1 InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3 5-ethyl-2-methylpyridine 121.18 7728 CHEMBL227181 BXGC0000552 2-Ethyl-4-methylthiazole C6H9NS VGRVKVGGUPOCMT-UHFFFAOYSA-N CCC1=NC(C)=CS1 InChI=1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3 2-ethyl-4-methyl-1,3-thiazole 127.21 27440 BXGC0000553 4-Ethyl-2-methylthiazole C6H9NS JEEOZKGYSUUAAU-UHFFFAOYSA-N CCC1=CSC(C)=N1 InChI=1S/C6H9NS/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3 4-ethyl-2-methyl-1,3-thiazole 127.21 520568 BXGC0000554 5-Ethyl-4-methylthiazole C6H9NS XPQULTFBJPGINB-UHFFFAOYSA-N CCC1=C(C)N=CS1 InChI=1S/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3 5-ethyl-4-methyl-1,3-thiazole 127.21 40380 50016814 CHEMBL3275138 BXGC0000555 3-Ethylpyridine C7H9N MFEIKQPHQINPRI-UHFFFAOYSA-N CCC1=CC=CN=C1 InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3 3-ethylpyridine 107.15 10823 CHEMBL23025 BXGC0000556 1H-Imidazole-1-acetic acid C5H6N2O2 QAFBDRSXXHEXGB-UHFFFAOYSA-N OC(=O)CN1C=CN=C1 InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9) 2-(1H-imidazol-1-yl)acetic acid 126.11 656129 50026406 CHEMBL297390 BXGC0000557 1H-Indole-3-acetic acid C10H9NO2 SEOVTRFCIGRIMH-UHFFFAOYSA-N OC(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) 2-(1H-indol-3-yl)acetic acid 175.18 802 DB07950 IAC 50201883 CHEMBL82411 BXGC0000558 1H-Indole-3-carboxaldehyde C9H7NO OLNJUISKUQQNIM-UHFFFAOYSA-N O=CC1=CNC2=C1C=CC=C2 InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H 1H-indole-3-carbaldehyde 145.16 10256 I3A 50182880 CHEMBL147741 BXGC0000559 Indole-beta-carboxylic acid C9H7NO2 KMAKOBLIOCQGJP-UHFFFAOYSA-N OC(=O)C1=CNC2=CC=CC=C12 InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) 1H-indole-3-carboxylic acid 161.16 69867 ICO 93015 CHEMBL387527 BXGC0000560 Indole-3-methyl acetate C11H11NO2 KTHADMDGDNYQRX-UHFFFAOYSA-N COC(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 methyl 2-(1H-indol-3-yl)acetate 189.21 74706 BXGC0000561 1H-Indole-3-acetamide C10H10N2O ZOAMBXDOGPRZLP-UHFFFAOYSA-N NC(=O)CC1=CNC2=CC=CC=C12 InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) 2-(1H-indol-3-yl)acetamide 174.2 397 DB08652 TSR BXGC0000562 3-(1H-Indol-3-yl)-2-propenoic acid C11H9NO2 PLVPPLCLBIEYEA-WAYWQWQTSA-N OC(=O)\C=C/C1=CNC2=C1C=CC=C2 InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5- (2E)-3-(1H-indol-2-yl)prop-2-enoic acid 187.19 5355219 BXGC0000563 1H-Indole-3-methanol C9H9NO IVYPNXXAYMYVSP-UHFFFAOYSA-N OCC1=CNC2=CC=CC=C12 InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 1H-indol-3-ylmethanol 147.17 3712 CHEMBL155625 BXGC0000564 1H-Indole-3-methanamine C9H10N2 JXYGLMATGAAIBU-UHFFFAOYSA-N NCC1=CNC2=CC=CC=C12 InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2 1H-indol-3-ylmethanamine 146.19 472107 50223899 CHEMBL6509 BXGC0000565 1H-Indole-3-propanoic acid C11H11NO2 GOLXRNDWAUTYKT-UHFFFAOYSA-N OC(=O)CCC1=CNC2=CC=CC=C12 InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) 3-(1H-indol-3-yl)propanoic acid 189.21 3744 DB02758 IOP 31879 CHEMBL207225 BXGC0000566 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine C10H16N2O2 RPOATJOHCIPTNJ-UHFFFAOYSA-N COC1=NC(OC)=C(C)N=C1C(C)C InChI=1S/C10H16N2O2/c1-6(2)8-10(14-5)12-9(13-4)7(3)11-8/h6H,1-5H3 2,6-dimethoxy-3-methyl-5-(propan-2-yl)pyrazine 196.25 44327835 CHEMBL94620 BXGC0000567 3-Isopropyl-2-methoxy-5-methylpyrazine C9H14N2O NCKFIUKGRGDXBF-UHFFFAOYSA-N COC1=C(N=C(C)C=N1)C(C)C InChI=1S/C9H14N2O/c1-6(2)8-9(12-4)10-5-7(3)11-8/h5-6H,1-4H3 2-methoxy-5-methyl-3-(propan-2-yl)pyrazine 166.22 15590168 CHEMBL328943 BXGC0000568 9H-Carbazole-3-carboxaldehyde C13H9NO WRBOHOGDAJPJOQ-UHFFFAOYSA-N O=CC1=CC2=C(NC3=CC=CC=C23)C=C1 InChI=1S/C13H9NO/c15-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)14-13/h1-8,14H 9H-carbazole-3-carbaldehyde 195.22 504067 50322592 CHEMBL1172392 BXGC0000569 Methyl 3-carbazolecarboxylate C14H11NO2 LZXXHWWSVRIDGR-UHFFFAOYSA-N COC(=O)C1=CC2=C(NC3=CC=CC=C23)C=C1 InChI=1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3 methyl 9H-carbazole-3-carboxylate 225.24 504069 50259669 CHEMBL446253 BXGC0000570 2-Furancarboxylic acid C5H4O3 SMNDYUVBFMFKNZ-UHFFFAOYSA-N OC(=O)C1=CC=CO1 InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7) 112.08 6919 FOA CHEMBL1232797 BXGC0000571 Methyl 2-furoate C6H6O3 HDJLSECJEQSPKW-UHFFFAOYSA-N COC(=O)C1=CC=CO1 InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3 methyl furan-2-carboxylate 126.11 11902 BXGC0000572 Naphthalene C10H8 UFWIBTONFRDIAS-UHFFFAOYSA-N C1=CC2=CC=CC=C2C=C1 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H naphthalene 128.17 931 NPY 50159249 CHEMBL16293 BXGC0000573 Dantron C14H8O4 QBPFLULOKWLNNW-UHFFFAOYSA-N OC1=CC=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H 1,8-dihydroxy-9,10-dihydroanthracene-9,10-dione 240.21 2950 CHZ 11316 CHEMBL53418 BXGC0000574 Procyanidin B1 C30H26O12 XFZJEEAOWLFHDH-UKWJTHFESA-N O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.53 11250133 CHEMBL504937 BXGC0000575 3-Thiocyanato-1-propene C4H5NS IFVYHJRLWCUVBB-UHFFFAOYSA-N C=CCSC#N InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2 (prop-2-en-1-ylsulfanyl)carbonitrile 99.15 69816 BXGC0000576 4-Hydroxybenzeneacetonitrile C8H7NO AYKYOOPFBCOXSL-UHFFFAOYSA-N OC1=CC=C(CC#N)C=C1 InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2 2-(4-hydroxyphenyl)acetonitrile 133.15 26548 3AQ BXGC0000577 Skimmin C15H16O8 VPAOSFFTKWUGAD-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C=CC(=O)O3)C=C2)C(O)C(O)C1O InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2 7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 324.28 320361 BXGC0000578 Herniarin C10H8O3 LIIALPBMIOVAHH-UHFFFAOYSA-N COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 7-methoxy-2H-chromen-2-one 176.17 10748 EBF 50303499 CHEMBL49732 BXGC0000579 Methyl (??)-2-Methylbutanoate C6H12O2 OCWLYWIFNDCWRZ-UHFFFAOYSA-N CCC(C)C(=O)OC InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3 methyl 2-methylbutanoate 116.16 13357 CHEMBL2287316 BXGC0000580 Pentyl pentanoate C10H20O2 FGPPDYNPZTUNIU-UHFFFAOYSA-N CCCCCOC(=O)CCCC InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3 pentyl pentanoate 172.26 62433 CHEMBL3187606 BXGC0000581 N-Acetyl-L-serine C5H9NO4 JJIHLJJYMXLCOY-UHFFFAOYSA-N CC(=O)NC(CO)C(O)=O InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) (2S)-2-acetamido-3-hydroxypropanoic acid 147.13 352294 BXGC0000582 9-Pentadecenoic acid C15H28O2 DJCQJZKZUCHHAL-VOTSOKGWSA-N CCCCC\C=C\CCCCCCCC(O)=O InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h6-7H,2-5,8-14H2,1H3,(H,16,17)/b7-6+ (9E)-pentadec-9-enoic acid 240.38 6365140 BXGC0000583 (3S,7E,9R)-4,7-Megastigmadiene-3,9-diol 9-[apiosyl-(1->6)-glucoside] C24H40O11 NQBMFFMRSAECDY-AATRIKPKSA-N CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CC(O)CC1(C)C InChI=1S/C24H40O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-7,13-22,25-31H,8-11H2,1-4H3/b6-5+ 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(3E)-4-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol 504.57 131750894 BXGC0000584 Saringosterol 3-glucoside C35H58O7 MRNRLEVLPFVWRY-UHFFFAOYSA-N CC(C)C(O)(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C35H58O7/c1-7-35(40,20(2)3)17-12-21(4)25-10-11-26-24-9-8-22-18-23(13-15-33(22,5)27(24)14-16-34(25,26)6)41-32-31(39)30(38)29(37)28(19-36)42-32/h7-8,20-21,23-32,36-40H,1,9-19H2,2-6H3 2-({14-[5-hydroxy-5-(propan-2-yl)hept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 590.83 131750895 BXGC0000585 Isofucosterol glucoside C35H58O6 FHEBKVQDISXEGI-QPJQQBGISA-N C\C=C(/CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h7,10,20-21,24-33,36-39H,8-9,11-19H2,1-6H3/b22-7+ 2-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 574.83 12895797 BXGC0000586 Isoeruboside B C51H84O24 ZQEKBPUAGJKEQO-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(1 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-19'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6 1081.2 194485 BXGC0000587 7,8-Dihydrovomifoliol 9-[rhamnosyl-(1->6)-glucoside] C25H42O12 JDTFCGGOAXAFRS-UHFFFAOYSA-N CC(CCC1(O)C(C)=CC(=O)CC1(C)C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C25H42O12/c1-11-8-14(26)9-24(4,5)25(11,33)7-6-12(2)35-23-21(32)19(30)17(28)15(37-23)10-34-22-20(31)18(29)16(27)13(3)36-22/h8,12-13,15-23,27-33H,6-7,9-10H2,1-5H3 4-hydroxy-3,5,5-trimethyl-4-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butyl}cyclohex-2-en-1-one 534.59 85219381 BXGC0000588 7,8-Dihydrovomifoliol 9-[apiosyl-(1->6)-glucoside] C24H40O12 VXZUZURNJDKPBW-UHFFFAOYSA-N CC(CCC1(O)C(C)=CC(=O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h7,13,15-21,25,27-32H,5-6,8-11H2,1-4H3 4-(3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 520.57 74929277 BXGC0000589 6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-glucoside C19H30O8 SWYRVCGNMNAFEK-AATRIKPKSA-N CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+ 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one 386.44 13857517 BXGC0000590 6e,9e-Dihydroxy-4,7E-megastigmadien-3-one 9-[apiosyl-(1->6)-glucoside] C24H38O12 WGPMCTNBJPAHNW-AATRIKPKSA-N CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3/b6-5+ 4-[(1E)-3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 518.55 131750896 BXGC0000591 7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran C14H16O4 TZTBQYUROLBSLN-UHFFFAOYSA-N COCC(=O)C1=C(O)C=C2OC(C)(C)C=CC2=C1 InChI=1S/C14H16O4/c1-14(2)5-4-9-6-10(12(16)8-17-3)11(15)7-13(9)18-14/h4-7,15H,8H2,1-3H3 1-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-2-methoxyethan-1-one 248.27 131750897 BXGC0000592 Vinyl caffeate C11H10O4 XVCVDNKCUNGTRP-GQCTYLIASA-N OC1=C(O)C=C(\C=C\C(=O)OC=C)C=C1 InChI=1S/C11H10O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h2-7,12-13H,1H2/b6-4+ ethenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 206.19 11127419 BXGC0000593 Dhurrin 6'-glucoside C20H27NO12 FPYKJQSRWXKDRY-UHFFFAOYSA-N OCC1OC(OCC2OC(OC(C#N)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO12/c21-5-10(8-1-3-9(23)4-2-8)31-20-18(29)16(27)14(25)12(33-20)7-30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2 2-(4-hydroxyphenyl)-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetonitrile 473.43 131750898 BXGC0000594 Furaneol 4-(6-malonylglucoside) C15H20O11 QJYOBEMAMLWZTF-UHFFFAOYSA-N CC1OC(C)=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C1=O InChI=1S/C15H20O11/c1-5-10(19)14(6(2)24-5)26-15-13(22)12(21)11(20)7(25-15)4-23-9(18)3-8(16)17/h5,7,11-13,15,20-22H,3-4H2,1-2H3,(H,16,17) 3-({6-[(2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acid 376.31 131750900 BXGC0000595 2-O-Protocatechuoylalphitolic acid C37H52O7 MKDOBXUKRMFQNI-UHFFFAOYSA-N CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(OC(=O)C6=CC(O)=C(O)C=C6)C(O)C(C)(C)C5CCC34C)C12)C(O)=O InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43) 16-(3,4-dihydroxybenzoyloxy)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosane-5-carboxylic acid 608.8 85286056 BXGC0000596 2alpha-Hydroxypyracrenic acid C39H54O7 AWDJEUILTFQWKH-UKTHLTGXSA-N CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC(O)=C(O)C=C6)C(C)(C)C5CCC34C)C12)C(O)=O InChI=1S/C39H54O7/c1-22(2)24-14-17-39(34(44)45)19-18-37(6)25(32(24)39)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-9,11,13,20,24-25,28-30,32-33,40-42H,1,10,12,14-19,21H2,2-7H3,(H,44,45)/b13-9+ 17-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosane-5-carboxylic acid 634.84 131750901 BXGC0000597 54-Deoxyciguatoxin C60H86O18 RWSYPPRKMNWNII-HXDWTSBLSA-N CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C(O)CO InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-1 (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.03,2?.0?,2?.0?,22.01?,2?.012,1?.03?,??.03?,??.03?,?2.0??,??.0?2,??]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19 1095.31 131750902 BXGC0000598 6-Epi-7-isocucurbic acid glucoside C18H30O8 GJZJZRWFRZFTEE-ONEGZZNKSA-N CC\C=C\CC1C(CC(O)=O)CCC1OC1OC(CO)C(O)C(O)C1O InChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3+ 2-{2-[(2E)-pent-2-en-1-yl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopentyl}acetic acid 374.43 131750903 BXGC0000599 Mono-trans-p-coumaroylmesotartaric acid C13H12O8 INYJZRKTYXTZHP-ZZXKWVIFSA-N [H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OC(C(O)C(O)=O)C(O)=O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+ 2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid 296.23 10108584 BXGC0000600 Unshuoside A C16H28O7 GYQYEMLFBFQXSW-UHFFFAOYSA-N CC(C)=CCCC(O)(COC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C16H28O7/c1-4-16(21,7-5-6-10(2)3)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3 2-[(2-ethenyl-2-hydroxy-6-methylhept-5-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 332.39 131750905 BXGC0000601 Protoisoeruboside B C57H96O30 WYWLHHWQKOHXHW-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-6 2-({2-[(6-{[6,19-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4, 1261.35 73795908 BXGC0000602 10-Oxo-11-octadecen-13-olide C18H30O3 SSQZBGJHGPTSLK-CCEZHUSRSA-N CCCCCC1OC(=O)CCCCCCCCC(=O)\C=C\1 InChI=1S/C18H30O3/c1-2-3-8-12-17-15-14-16(19)11-9-6-4-5-7-10-13-18(20)21-17/h14-15,17H,2-13H2,1H3/b15-14+ (12E)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione 294.43 9882599 BXGC0000603 Kanzonol W C20H16O5 VFIXONREXXFDQV-UHFFFAOYSA-N CC1(C)OC2=CC=C3C=C(C(=O)OC3=C2C=C1)C1=CC=C(O)C=C1O InChI=1S/C20H16O5/c1-20(2)8-7-14-17(25-20)6-3-11-9-15(19(23)24-18(11)14)13-5-4-12(21)10-16(13)22/h3-10,21-22H,1-2H3 3-(2,4-dihydroxyphenyl)-8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one 336.34 15380912 CHEMBL591772 BXGC0000604 Kanzonol V C24H24O4 AKOSXIFOBUWPLU-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=C2OC(=CC2=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1 InChI=1S/C24H24O4/c1-14(2)5-6-15-11-16-12-22(27-21(16)13-20(15)26)18-7-8-19(25)17-9-10-24(3,4)28-23(17)18/h5,7-13,25-26H,6H2,1-4H3 8-[6-hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2,2-dimethyl-2H-chromen-5-ol 376.45 102444980 BXGC0000605 Kanzonol U C19H16O4 SJIZTMNAKZAOTA-UHFFFAOYSA-N CC1(C)OC2=C(C=CC(O)=C2C=C1)C1=CC2=CC=C(O)C=C2O1 InChI=1S/C19H16O4/c1-19(2)8-7-13-15(21)6-5-14(18(13)23-19)17-9-11-3-4-12(20)10-16(11)22-17/h3-10,20-21H,1-2H3 8-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-2H-chromen-5-ol 308.33 10542808 50213494 CHEMBL233147 BXGC0000606 Viniferal C35H26O8 DHTHKPNODOWMKF-UHFFFAOYSA-N OC1=CC=C(C=C1)C1OC2=CC(O)=CC(C3C(OC4=C3C=C(C=O)C=C4)C3=CC=C(O)C=C3)=C2C1C1=CC(O)=CC(O)=C1 InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H 3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde 574.58 72963947 BXGC0000607 Dulciol D C20H16O5 XYTVIOHQRFERMN-UHFFFAOYSA-N CC(C)(C=C)C1=C(O)C2=C(OC3=C4OC=CC4=CC=C3C2=O)C(O)=C1 InChI=1S/C20H16O5/c1-4-20(2,3)12-9-13(21)19-14(16(12)23)15(22)11-6-5-10-7-8-24-17(10)18(11)25-19/h4-9,21,23H,1H2,2-3H3 7,10-dihydroxy-8-(2-methylbut-3-en-2-yl)-6H-furo[3,2-c]xanthen-6-one 336.34 10404741 BXGC0000608 Dieporeticenin C37H64O4 NHZOCAXASXRFNX-JZJYNLBNSA-N CCCCCCCCCC\C=C/CCC1OC1CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H64O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33-35(40-33)28-29-36-34(41-36)27-24-21-18-15-12-11-13-16-19-22-25-32-30-31(2)39-37(32)38/h17,20,30-31,33-36H,3-16,18-19,21-29H2,1-2H3/b20-17- 5-methyl-3-{12-[3-(2-{3-[(3Z)-tetradec-3-en-1-yl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-2,5-dihydrofuran-2-one 572.9 131750906 BXGC0000609 Dieporeticanin C37H66O4 OBCKVMRECYITHK-UHFFFAOYSA-N CCCCCCCCCCCCC1OC1CCC1OC1CCCCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O4/c1-3-4-5-6-7-8-14-17-20-23-26-33-35(40-33)28-29-36-34(41-36)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)39-37(32)38/h30-31,33-36H,3-29H2,1-2H3 3-(14-{3-[2-(3-dodecyloxiran-2-yl)ethyl]oxiran-2-yl}tetradecyl)-5-methyl-2,5-dihydrofuran-2-one 574.93 102064358 BXGC0000610 (R)-2',4',7-Trihydroxy-3',8-diprenylisoflavan C25H30O4 KZTSESJJLOEXBX-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC=C3C2)=C1O InChI=1S/C25H30O4/c1-15(2)5-8-20-22(26)12-10-19(24(20)28)18-13-17-7-11-23(27)21(9-6-16(3)4)25(17)29-14-18/h5-7,10-12,18,26-28H,8-9,13-14H2,1-4H3 4-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol 394.5 15380911 BXGC0000611 Isochestanin C40H42O26 UJJJMPAJSVUXAT-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OCC4=CC(O)=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)C(O)=C3)C=C2O)C(O)C(O)C1O InChI=1S/C40H42O26/c41-8-23-26(51)28(53)31(56)39(62-23)65-35-17(44)1-12(2-18(35)45)10-60-37(58)14-5-21(48)34(22(49)6-14)64-33-15(7-16(43)25(50)30(33)55)38(59)61-11-13-3-19(46)36(20(47)4-13)66-40-32(57)29(54)27(52)24(9-42)63-40/h1-7,23-24,26-29,31-32,39-57 (3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(4-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate 938.75 14057205 BXGC0000612 Montecristin C37H66O4 ULFROYYCMRNCTL-ACNZRUBCSA-N CCCCCCCCCCCC\C=C/CC\C=C/CCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-35(38)36(39)31-28-25-22-19-18-20-23-26-29-34-32-33(2)41-37(34)40/h14-15,21,24,32-33,35-36,38-39H,3-13,16-20,22-23,25-31H2,1-2H3/b15-14-,24-21- 3-[(15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dien-1-yl]-5-methyl-2,5-dihydrofuran-2-one 574.92 131750907 BXGC0000613 (Z)-13-Oxo-9-octadecenoic acid C18H32O3 LDYZTLZOFONHNA-VQHVLOKHSA-N CCCCCC(=O)CC\C=C\CCCCCCCC(O)=O InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9H,2-6,8,10-16H2,1H3,(H,20,21)/b9-7+ (9E)-13-oxooctadec-9-enoic acid 296.44 44612156 BXGC0000614 (Z)-15-Oxo-11-eicosenoic acid C20H36O3 BMSUKKKAAVHUEW-PKNBQFBNSA-N CCCCCC(=O)CC\C=C\CCCCCCCCCC(O)=O InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11H,2-8,10,12-18H2,1H3,(H,22,23)/b11-9+ (11E)-15-oxoicos-11-enoic acid 324.5 124089052 BXGC0000615 Diisodityrosine C36H38N4O12 AEABCQUPKOOFQW-UHFFFAOYSA-N NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C(OC3=CC=C(CC(N)C(O)=O)C=C3)=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O InChI=1S/C36H38N4O12/c37-25(33(43)44)11-17-1-5-21(6-2-17)51-29-15-19(13-27(39)35(47)48)9-23(31(29)41)24-10-20(14-28(40)36(49)50)16-30(32(24)42)52-22-7-3-18(4-8-22)12-26(38)34(45)46/h1-10,15-16,25-28,41-42H,11-14,37-40H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50 2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-3-[4-(2-amino-2-carboxyethyl)phenoxy]-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid 718.71 131750908 BXGC0000616 (E)-2-Tetracosenoic acid C24H46O2 ULNRTPCFRBIMKL-GHVJWSGMSA-N CCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h22-23H,2-21H2,1H3,(H,25,26)/b23-22+ (2E)-tetracos-2-enoic acid 366.62 6440260 CHEMBL4292310 BXGC0000617 Mangiferic acid C18H32O2 AWGFYZFANDHELM-SCPMJEMWSA-N CC\C=C\CCCC\C=C\CCCCCCCC(O)=O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,9-10H,2,5-8,11-17H2,1H3,(H,19,20)/b4-3+,10-9+ (9E,15E)-octadeca-9,15-dienoic acid 280.45 6439027 BXGC0000618 8-Dotriacontenoic acid C32H62O2 FIVMSLMTKGJUEI-OCOZRVBESA-N CCCCCCCCCCCCCCCCCCCCCCC\C=C\CCCCCCC(O)=O InChI=1S/C32H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h24-25H,2-23,26-31H2,1H3,(H,33,34)/b25-24+ (8E)-dotriacont-8-enoic acid 478.83 131750909 BXGC0000619 1-Cyclohexyl-11-heneicosanone C27H52O YSNPNFJCFQOIAC-UHFFFAOYSA-N CCCCCCCCCCC(=O)CCCCCCCCCCC1CCCCC1 InChI=1S/C27H52O/c1-2-3-4-5-6-10-13-19-24-27(28)25-20-14-11-8-7-9-12-16-21-26-22-17-15-18-23-26/h26H,2-25H2,1H3 1-cyclohexylhenicosan-11-one 392.7 129882177 BXGC0000620 Momordol C26H48O5 HDAGCVMZABLHLE-UHFFFAOYSA-N CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O InChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3 6-ethyl-5-(11-ethyl-8,10,12-trihydroxy-4,7-dimethyldodecyl)-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one 440.66 71308241 BXGC0000621 Eugeniflorin D2 C68H48O45 GVAZVNNLUHMGOF-UHFFFAOYSA-N OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5C(O)OC6COC(=O)C7=CC8=C(OC9(O)C(O8)C(=CC(=O)C9(O)O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)C(O)=C7C1=CC(=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C68H48O45/c69-22-1-13(2-23(70)38(22)78)57(88)109-52-50-30-11-101-59(90)16-6-26(73)40(80)43(83)34(16)35-18(61(92)107-50)8-28(42(82)44(35)84)103-48-20(7-27(74)41(81)47(48)87)63(94)111-54-53(110-58(89)14-3-24(71)39(79)25(72)4-14)51-31(106-65(54)96)1 4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.51?,2?.111,1?.11?,22.12?,2?.03,?.02?,33.03?,??.0?3,??.0??,?3.023,??] 1585.08 131750911 BXGC0000622 Nicotinic acid C6H5NO2 PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(=O)C1=CN=CC=C1 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) pyridine-3-carboxylic acid 123.11 938 DB00627 NIO 23515 CHEMBL573 BXGC0000623 Methyl nicotinate C7H7NO2 YNBADRVTZLEFNH-UHFFFAOYSA-N COC(=O)C1=CN=CC=C1 InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 methyl pyridine-3-carboxylate 137.14 7151 CHEMBL379845 BXGC0000624 Ethyl nicotinate C8H9NO2 XBLVHTDFJBKJLG-UHFFFAOYSA-N CCOC(=O)C1=CN=CC=C1 InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3 ethyl pyridine-3-carboxylate 151.16 69188 CHEMBL2251611 BXGC0000625 Castavinol C26H30O13 JRJMBDKZBKOKEW-UHFFFAOYSA-N COC1=CC(=CC=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O InChI=1S/C26H30O13/c1-10(28)25(2)19-18-14(31)7-12(29)8-16(18)38-26(39-25,11-4-5-13(30)15(6-11)35-3)23(19)37-24-22(34)21(33)20(32)17(9-27)36-24/h4-8,17,19-24,27,29-34H,9H2,1-3H3 1-[3,5-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-11-methyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.02,?]dodeca-2,4,6-trien-11-yl]ethan-1-one 550.51 131750912 BXGC0000626 Phytosulfokine a C33H46N6O16S2 BSUVNQLYZGXYQY-UHFFFAOYSA-N CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(\O)=N\C(CCC(O)=N)C(O)=O InChI=1S/C33H46N6O16S2/c1-4-17(2)27(38-29(42)23(34)15-19-5-9-21(10-6-19)54-56(48,49)50)31(44)37-25(16-20-7-11-22(12-8-20)55-57(51,52)53)30(43)39-28(18(3)40)32(45)36-24(33(46)47)13-14-26(35)41/h5-12,17-18,23-25,27-28,40H,4,13-16,34H2,1-3H3,(H2,35,41)(H,36, 2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1,3-dihydroxybutylidene}amino]-4-(C-hydroxycarbonimidoyl)butanoic acid 846.88 72795529 BXGC0000627 Phytosulfokine b C28H38N4O14S2 GOHLMBHZKWPJQG-UHFFFAOYSA-N CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(O)=O InChI=1S/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)( 2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-3-hydroxybutanoic acid 718.75 78062001 BXGC0000628 Ethyl hexadecanoate C18H36O2 XIRNKXNNONJFQO-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3 ethyl hexadecanoate 284.48 12366 CHEMBL3561042 BXGC0000629 5'-Hydroxycastavinol C26H30O14 ADFRCNLBRJARNV-UHFFFAOYSA-N COC1=CC(=CC(O)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O InChI=1S/C26H30O14/c1-9(28)25(2)18-17-12(30)6-11(29)7-14(17)39-26(40-25,10-4-13(31)19(32)15(5-10)36-3)23(18)38-24-22(35)21(34)20(33)16(8-27)37-24/h4-7,16,18,20-24,27,29-35H,8H2,1-3H3 1-[9-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxy-11-methyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.02,?]dodeca-2,4,6-trien-11-yl]ethan-1-one 566.51 57515151 BXGC0000630 5'-Methoxycastavinol C27H32O14 DHJQGIFMZKHMDS-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C12OC(C)(C(C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C=C(O)C=C1O2)C(C)=O InChI=1S/C27H32O14/c1-10(29)26(2)19-18-13(31)7-12(30)8-14(18)40-27(41-26,11-5-15(36-3)20(32)16(6-11)37-4)24(19)39-25-23(35)22(34)21(33)17(9-28)38-25/h5-8,17,19,21-25,28,30-35H,9H2,1-4H3 1-[3,5-dihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,10-dioxatricyclo[7.2.1.02,?]dodeca-2,4,6-trien-11-yl]ethan-1-one 580.53 131750913 BXGC0000631 Doristerol C27H46O ONYPIMNXSARKFQ-NFTYELEKSA-N [H][C@@]1(CCC2=C3CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23,25,28H,6-17H2,1-5H3/t19-,20+,21+,23-,25+,26+,27-/m1/s1 (1R,2S,5S,7S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-10-en-5-ol 386.65 5283665 BXGC0000632 Cardanoldiene C21H32O FAYVLNWNMNHXGA-AOSYACOCSA-N CCC\C=C\C\C=C\CCCCCCCC1=CC=CC(O)=C1 InChI=1S/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h4-5,7-8,15,17-19,22H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+ 3-[(8E,11E)-pentadeca-8,11-dien-1-yl]phenol 300.48 5356113 BXGC0000633 Ethyl salicylate C9H10O3 GYCKQBWUSACYIF-UHFFFAOYSA-N CCOC(=O)C1=C(O)C=CC=C1 InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3 ethyl 2-hydroxybenzoate 166.17 8365 CHEMBL2251610 BXGC0000634 Benzyl salicylate C14H12O3 ZCTQGTTXIYCGGC-UHFFFAOYSA-N OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1 InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2 benzyl 2-hydroxybenzoate 228.24 8363 CHEMBL460124 BXGC0000635 2-Phenylethyl beta-D-glucopyranoside C14H20O6 MLRIJUWUQTVDQE-UHFFFAOYSA-N OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2 2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 284.31 468284 BXGC0000636 2,6-Diisopropyl-3-methylphenol C13H20O KEGGEHPMMDYTGB-UHFFFAOYSA-N CC(C)C1=CC=C(C)C(C(C)C)=C1O InChI=1S/C13H20O/c1-8(2)11-7-6-10(5)12(9(3)4)13(11)14/h6-9,14H,1-5H3 3-methyl-2,6-bis(propan-2-yl)phenol 192.3 119956 CHEMBL27466 BXGC0000637 2,5-Diisopropyl-4-methylphenol C13H20O UJBZHJNVIHOWFA-UHFFFAOYSA-N CC(C)C1=CC(O)=C(C=C1C)C(C)C InChI=1S/C13H20O/c1-8(2)11-7-13(14)12(9(3)4)6-10(11)5/h6-9,14H,1-5H3 4-methyl-2,5-bis(propan-2-yl)phenol 192.3 139921 BXGC0000638 2,5-Diisopropyl-3-methylphenol C13H20O LQCZIRGCOVVBOQ-UHFFFAOYSA-N CC(C)C1=CC(O)=C(C(C)C)C(C)=C1 InChI=1S/C13H20O/c1-8(2)11-6-10(5)13(9(3)4)12(14)7-11/h6-9,14H,1-5H3 3-methyl-2,5-bis(propan-2-yl)phenol 192.3 20447657 BXGC0000639 2,4-Diisopropyl-5-methylphenol C13H20O NNSNIMZGXLISCO-UHFFFAOYSA-N CC(C)C1=CC(C(C)C)=C(O)C=C1C InChI=1S/C13H20O/c1-8(2)11-7-12(9(3)4)13(14)6-10(11)5/h6-9,14H,1-5H3 5-methyl-2,4-bis(propan-2-yl)phenol 192.3 527839 BXGC0000640 2,4-Diisopropyl-3-methylphenol C13H20O NAOSNNNYJHAZGY-UHFFFAOYSA-N CC(C)C1=C(C)C(C(C)C)=C(O)C=C1 InChI=1S/C13H20O/c1-8(2)11-6-7-12(14)13(9(3)4)10(11)5/h6-9,14H,1-5H3 3-methyl-2,4-bis(propan-2-yl)phenol 192.3 169279 BXGC0000641 2,3-Diisopropyl-5-methylphenol C13H20O VCHHFAUHGLYASU-UHFFFAOYSA-N CC(C)C1=CC(C)=CC(O)=C1C(C)C InChI=1S/C13H20O/c1-8(2)11-6-10(5)7-12(14)13(11)9(3)4/h6-9,14H,1-5H3 5-methyl-2,3-bis(propan-2-yl)phenol 192.3 58446461 BXGC0000642 4-Aminobenzoic acid C7H7NO2 ALYNCZNDIQEVRV-UHFFFAOYSA-N NC1=CC=C(C=C1)C(O)=O InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) 4-aminobenzoic acid 137.14 978 DB02362 PAB 50145829 CHEMBL542 BXGC0000643 Hallacridone C18H13NO4 GZVRDNACRGJZNW-UHFFFAOYSA-N CN1C2=C(C=CC=C2)C(=O)C2=C1C1=C(OC(=C1)C(C)=O)C=C2O InChI=1S/C18H13NO4/c1-9(20)14-7-11-15(23-14)8-13(21)16-17(11)19(2)12-6-4-3-5-10(12)18(16)22/h3-8,21H,1-2H3 2-acetyl-5-hydroxy-11-methyl-6H,11H-furo[2,3-c]acridin-6-one 307.3 14380428 BXGC0000644 Junosidine C20H19NO4 AUWXWUDANKEVNS-UHFFFAOYSA-N COC1=CC=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O)=C1C2=O InChI=1S/C20H19NO4/c1-20(2)9-8-11-15(25-20)10-13-16(18(11)22)19(23)12-6-5-7-14(24-4)17(12)21(13)3/h5-10,22H,1-4H3 5-hydroxy-10-methoxy-2,2,11-trimethyl-6,11-dihydro-2H-1-oxa-11-azatetracen-6-one 337.37 11660079 BXGC0000645 Dihydrodioscorine C13H21NO2 KUBGFNFNLFGTGA-UHFFFAOYSA-N CC1CC(=O)OC2(C1)CC1CCC2CN1C InChI=1S/C13H21NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h9-11H,3-8H2,1-2H3 4',5-dimethyl-5-azaspiro[bicyclo[2.2.2]octane-2,2'-oxane]-6'-one 223.31 15931602 BXGC0000646 Norchalciporyl propionate C16H21NO2 AWLYBJONQDYQAK-QTJNYWJXSA-N CCC(=O)OCC\C=C\C=C/C1=NC(C)C=CC=C1 InChI=1S/C16H21NO2/c1-3-16(18)19-13-9-5-4-6-11-15-12-8-7-10-14(2)17-15/h4-8,10-12,14H,3,9,13H2,1-2H3/b5-4+,11-6- (3E,5Z)-6-(2-methyl-2H-azepin-7-yl)hexa-3,5-dien-1-yl propanoate 259.34 131750914 BXGC0000647 L-Malic acid C4H6O5 BJEPYKJPYRNKOW-REOHCLBHSA-N O[C@@H](CC(O)=O)C(O)=O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1 (2S)-2-hydroxybutanedioic acid 134.09 222656 LMR BXGC0000648 N-Caffeoyltryptophan C20H18N2O5 XITPERBRJNUFSB-SOFGYWHQSA-N OC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)\C=C\C1=CC(O)=C(O)C=C1 InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+ 2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid 366.37 10428959 50193046 CHEMBL3969626 BXGC0000649 8-Carboxymethyldihydrochelerythrine C23H21NO6 OZWQDEDYZWNLMM-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2CC(O)=O)C2=CC3=C(OCO3)C=C2C=C1 InChI=1S/C23H21NO6/c1-24-16(10-20(25)26)21-13(6-7-17(27-2)23(21)28-3)14-5-4-12-8-18-19(30-11-29-18)9-15(12)22(14)24/h4-9,16H,10-11H2,1-3H3,(H,25,26) 2-{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetic acid 407.42 13946324 BXGC0000650 Cyclodopa glucoside C15H19NO9 PXMFPPFHRQZIHO-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C3NC(CC3=C2)C(O)=O)C(O)C(O)C1O InChI=1S/C15H19NO9/c17-4-10-11(19)12(20)13(21)15(25-10)24-9-2-5-1-7(14(22)23)16-6(5)3-8(9)18/h2-3,7,10-13,15-21H,1,4H2,(H,22,23) 6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acid 357.31 74413859 BXGC0000651 Harmalan C12H12N2 CWOYLIJQLSNRRN-UHFFFAOYSA-N CC1=NCCC2=C1NC1=C2C=CC=C1 InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3 1-methyl-3H,4H,9H-pyrido[3,4-b]indole 184.24 160510 50136493 CHEMBL295234 BXGC0000652 Tetrahydroharmol C12H14N2O AZTMWIPCEFFOJD-UHFFFAOYSA-N CC1NCCC2=C1NC1=C2C=CC(O)=C1 InChI=1S/C12H14N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6-7,13-15H,4-5H2,1H3 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-7-ol 202.25 368982 CHEMBL14122 BXGC0000653 1,2,3,4-Tetrahydro-2-methyl-b-carboline C12H14N2 JOFKCNJIUXPJAC-UHFFFAOYSA-N CN1CCC2=C(C1)NC1=C2C=CC=C1 InChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3 2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole 186.25 121896 50018545 CHEMBL69618 BXGC0000654 Nb-Acetyl-Nb-methyltryptamine C13H16N2O QXARHNVPFNXOJM-UHFFFAOYSA-N CN(CCC1=CNC2=CC=CC=C12)C(C)=O InChI=1S/C13H16N2O/c1-10(16)15(2)8-7-11-9-14-13-6-4-3-5-12(11)13/h3-6,9,14H,7-8H2,1-2H3 N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide 216.28 383154 CHEMBL1965912 BXGC0000655 Harmalol C12H12N2O RHVPEFQDYMMNSY-UHFFFAOYSA-N CC1=NCCC2=C1NC1=C2C=CC(O)=C1 InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 1-methyl-3H,4H,9H-pyrido[3,4-b]indol-7-ol 200.24 3565 50132101 CHEMBL129177 BXGC0000656 Ascorbigen C15H15NO6 OMSJCIOTCFHSIT-UHFFFAOYSA-N OC1COC2(O)C1OC(=O)C2(O)CC1=CNC2=CC=CC=C12 InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2 3,3a,6-trihydroxy-3-(1H-indol-3-ylmethyl)-hexahydrofuro[3,2-b]furan-2-one 305.28 358022 CHEMBL1982997 BXGC0000657 Vulgaxanthin I C14H17N3O7 PDBJJFJKNSKTSW-SIABEIIVSA-N NC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,16-4+ (4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid 339.3 22524619 BXGC0000658 Vulgaxanthin II C14H16N2O8 POYIZOSTYKKRNT-XWKOYBCNSA-N OC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,15-4+ (4Z)-4-[(2E)-2-[(1,3-dicarboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid 340.29 BXGC0000659 Betalamic acid C9H9NO5 YQDKULBMDMPFLH-ORCRQEGFSA-N OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+ (4Z)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid 211.17 6123097 BXGC0000660 Glycyrrhizin C42H62O16 LPLVUJXQOOQHMX-UHFFFAOYSA-N CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid 822.93 3495 BXGC0000661 Cellulase C9H21O2PS3 XLNZEKHULJKQBA-UHFFFAOYSA-N CCOP(=S)(OCC)SCSC(C)(C)C InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 O,O-diethyl {[(tert-butylsulfanyl)methyl]sulfanyl}phosphonothioate 288.42 25670 CHEMBL1406292 BXGC0000662 Chymopapain C6H4Na2O8S2 ISWQCIVKKSOKNN-UHFFFAOYSA-L [Na+].[Na+].OC1=CC(=CC(=C1O)S([O-])(=O)=O)S([O-])(=O)=O InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2 4,5-dihydroxybenzene-1,3-disulfonic acid 314.2 9001 CHEMBL110526 BXGC0000663 Papain C13H18O2 HEFNNWSXXWATRW-UHFFFAOYSA-N CC(C)CC1=CC=C(C=C1)C(C)C(O)=O InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) 2-[4-(2-methylpropyl)phenyl]propanoic acid 206.28 3672 DB01050 50009859 CHEMBL521 BXGC0000664 Maxepa C21H30O2 CYQFCXCEBYINGO-IAGOWNOFSA-N [H][C@@]12C=C(C)CC[C@@]1([H])C(C)(C)OC1=CC(CCCCC)=CC(O)=C21 InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol 314.46 16078 DB00470 TCI 60994 CHEMBL465 BXGC0000665 Nonivamide C17H27NO3 RGOVYLWUIBMPGK-UHFFFAOYSA-N CCCCCCCCC(=O)NCC1=CC(OC)=C(O)C=C1 InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide 293.4 2998 DB11324 50044767 CHEMBL75124 BXGC0000666 7,7',8,8'-Tetrahydro-beta,beta-carotene C40H60 WLDANTZNLIHXEE-ZKUOVEGJSA-N C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C InChI=1S/C40H60/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22H,15-16,23-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+ 1,3,3-trimethyl-2-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1-yl]cyclohex-1-ene 540.9 16061254 BXGC0000667 (-)-trans-Carveol glucoside C16H26O6 IPOIBBMZOXJYFV-RMPHEQRESA-N CC(=C)[C@@H]1CC=C(C)[C@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C16H26O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4,10-20H,1,5-7H2,2-3H3/t10-,11+,12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]oxy}oxane-3,4,5-triol 314.37 10710378 BXGC0000668 (+)-trans-Carveol glucoside C16H26O6 IPOIBBMZOXJYFV-VLUPQUSQSA-N CC(=C)[C@H]1CC=C(C)[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C16H26O6/c1-8(2)10-5-4-9(3)11(6-10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4,10-20H,1,5-7H2,2-3H3/t10-,11+,12+,13+,14-,15+,16+/m0/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]oxy}oxane-3,4,5-triol 314.37 101686917 BXGC0000669 D-Citronellol glucoside C16H30O6 BGAILLKFXBSPRD-UHFFFAOYSA-N CC(CCOC1OC(CO)C(O)C(O)C1O)CCC=C(C)C InChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3 2-[(3,7-dimethyloct-6-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 318.41 14239337 BXGC0000670 27-Deoxy-5alpha-cyprinol C27H48O4 XJZGNVBLVFOSKJ-UHFFFAOYSA-N CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3 14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-5,9,16-triol 436.67 140 BXGC0000671 Methylgingerol C18H28O4 CTGAPJBPSCUFRO-UHFFFAOYSA-N CCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1 InChI=1S/C18H28O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15,19H,4-8,10,13H2,1-3H3 1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one 308.41 71391212 50210058 CHEMBL3884952 BXGC0000672 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene C40H62O URWDEZYCMUWBPQ-YOWDSOSNSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC1OC1(C)C InChI=1S/C40H62O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38 3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaen-1-yl]-2,2-dimethyloxirane 558.92 131750917 BXGC0000673 1,2-Epoxy-1,2,7,7',8,8',11',12'-octahydro-psi,psi-carotene C40H64O DAYCXLCMSBTHAA-RVWKVOMOSA-N CC(C)CCC\C(C)=C\CC\C(C)=C\C=C/C(/C)=C\C=C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14,19-20,22,24-26,29,32,39H,13,15-18,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14-,33-19-,34-20-,35-24+,36-25+,37-26+ 3-[(3E,7E,11Z,13E,15Z,17Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23-octaen-1-yl]-2,2-dimethyloxirane 560.94 131750918 BXGC0000674 (R)-alpha-Terpinyl glucoside C16H28O6 NZNWCYFBFHHMLM-UHFFFAOYSA-N CC1=CCC(CC1)C(C)(C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O6/c1-9-4-6-10(7-5-9)16(2,3)22-15-14(20)13(19)12(18)11(8-17)21-15/h4,10-15,17-20H,5-8H2,1-3H3 2-(hydroxymethyl)-6-{[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl]oxy}oxane-3,4,5-triol 316.39 13325862 BXGC0000675 Cryptochrome C40H56O3 KCYOZNARADAZIZ-IKRNEZJGSA-N C\C(\C=C\C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11-,18-13+,19-14-,28-16+,29-17+,30-20-,31-21- 2-[(2Z,4Z,6E,8Z,10E,12E,14Z)-15-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 584.87 131750919 BXGC0000676 Lansimide 3 C19H21NO3 MNNOPIIJDXUZST-UHFFFAOYSA-N COC(C1C(C(O)C(=O)N1C)C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C19H21NO3/c1-20-16(18(23-2)14-11-7-4-8-12-14)15(17(21)19(20)22)13-9-5-3-6-10-13/h3-12,15-18,21H,1-2H3 3-hydroxy-5-[methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 311.37 85584195 BXGC0000677 Methyl (xi)-3-nonenoate C10H18O2 MTDCXFZGUVZRSQ-FPLPWBNLSA-N CCCCC\C=C/CC(=O)OC InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h7-8H,3-6,9H2,1-2H3/b8-7- methyl (3Z)-non-3-enoate 170.25 14690973 BXGC0000678 Bromelains C11H17N2NaO3 QGMRQYFBGABWDR-UHFFFAOYSA-M [Na+].CCCC(C)C1(CC)C(O)=NC(=O)N=C1[O-] InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1 sodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)-2,5-dihydropyrimidin-4-olate 248.25 14075609 CHEMBL971 BXGC0000679 Palmidrol C18H37NO2 HXYVTAGFYLMHSO-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) N-(2-hydroxyethyl)hexadecanamide 299.49 4671 29083 CHEMBL417675 BXGC0000680 (3beta,22E)-26,27-Dinorergosta-5,22-dien-3-ol C26H42O BKWBRNDZAJHCMT-SREVYHEPSA-N CC(C)\C=C/C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C26H42O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-8,17-18,20-24,27H,9-16H2,1-5H3/b7-6- 2,15-dimethyl-14-[(3Z)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 370.61 131750920 BXGC0000681 Umbelliferone C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N OC1=CC2=C(C=C1)C=CC(=O)O2 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 7-hydroxy-2H-chromen-2-one 162.14 5281426 07L 50174558 CHEMBL51628 BXGC0000682 3'-Prenylnaringenin C20H20O5 CGKWSLSAYABZTL-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one 340.37 14218027 50251004 CHEMBL457680 BXGC0000683 Isoelemicin C12H16O3 RRXOQHQFJOQLQR-AATRIKPKSA-N COC1=CC(\C=C\C)=CC(OC)=C1OC InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+ 1,2,3-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene 208.25 5318557 CHEMBL121548 BXGC0000684 Mangostanol C24H26O7 KCMPFWGUVNEDHW-UHFFFAOYSA-N COC1=C(O)C=C2OC3=C(C(O)=C4CC(O)C(C)(C)OC4=C3)C(=O)C2=C1CC=C(C)C InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one 426.46 10048103 50325676 CHEMBL1224250 BXGC0000685 Hemiariensin C22H24O7 ZSECDNBADLTTJC-UHFFFAOYSA-N CC(=O)OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1 InChI=1S/C22H24O7/c1-14(24)25-11-18(7-16-3-5-20-22(9-16)29-13-27-20)17(10-23)6-15-2-4-19-21(8-15)28-12-26-19/h2-5,8-9,17-18,23H,6-7,10-13H2,1H3 2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl acetate 400.42 13939341 BXGC0000686 Sanguiin H4 C27H22O18 MBPYHNAWMKVREM-UHFFFAOYSA-N OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2 3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,?.01?,1?]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate 634.45 13917512 BXGC0000687 gamma-Asarone C12H16O3 AUNAUZZQBAIQFJ-UHFFFAOYSA-N COC1=CC(OC)=C(OC)C=C1CC=C InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3 1,2,4-trimethoxy-5-(prop-2-en-1-yl)benzene 208.25 636750 BXGC0000688 (S)-Spinacine C7H9N3O2 YCFJXOFFQLPCHD-UHFFFAOYSA-N OC(=O)C1CC2=C(CN1)N=CN2 InChI=1S/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12) 1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid 167.17 363935 CHEMBL152548 BXGC0000689 Squamolone C5H8N2O2 XYVMBSCIEDOIJQ-UHFFFAOYSA-N NC(=O)N1CCCC1=O InChI=1S/C5H8N2O2/c6-5(9)7-3-1-2-4(7)8/h1-3H2,(H2,6,9) 2-oxopyrrolidine-1-carboxamide 128.13 326996 CHEMBL506960 BXGC0000690 Tigloidine C13H21NO2 UVHGSMZRSVGWDJ-RUDMXATFSA-N C\C=C(/C)C(=O)OC1CC2CCC(C1)N2C InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+ 8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2E)-2-methylbut-2-enoate 223.31 5281865 BXGC0000691 Paucine C13H18N2O3 KTZNZCYTXQYEHT-XQRVVYSFSA-N NCCCC\N=C(/O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4- (Z,2Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propa-2-enimidic acid 250.29 131750921 BXGC0000692 Pancrelipase C8H8Na2O5 XRHVZWWRFMCBAZ-UHFFFAOYSA-L [Na+].[Na+].[O-]C(=O)C1C2CCC(O2)C1C([O-])=O InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2 disodium 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate 230.13 8519 BXGC0000693 Myricetin 3-(3'',4''-diacetylrhamnoside) C25H24O14 HIVURPVQOPPNFN-UHFFFAOYSA-N CC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(C)=O)C1OC(C)=O InChI=1S/C25H24O14/c1-8-21(36-9(2)26)24(37-10(3)27)20(34)25(35-8)39-23-19(33)17-13(29)6-12(28)7-16(17)38-22(23)11-4-14(30)18(32)15(31)5-11/h4-8,20-21,24-25,28-32,34H,1-3H3 3-(acetyloxy)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate 548.45 74978317 BXGC0000694 (S)-[6]-Gingerol C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one 294.39 3473 50210056 CHEMBL1950582 BXGC0000695 Chinese tannin C76H52O46 LRBQNJMCXXYXIU-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C(=O)OC1=CC(=CC(O)=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)C1OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O) InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37( (1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.0?,?.01?,1?]docosa-4(9),5,7,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate 1701.2 16129878 92479 BXGC0000696 Tartaric acid C4H6O6 FEWJPZIEWOKRBE-JCYAYHJZSA-N O[C@H]([C@@H](O)C(O)=O)C(O)=O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 (2R,3R)-2,3-dihydroxybutanedioic acid 150.09 444305 TLA CHEMBL1236315 BXGC0000697 alpha,alpha-Trehalose C12H22O11 HDTRYLNUVZCQOY-UHFFFAOYSA-N OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol 342.3 1143 BXGC0000698 D-Glucaric acid C6H10O8 DSLZVSRJTYRBFB-UHFFFAOYSA-N OC(C(O)C(O)C(O)=O)C(O)C(O)=O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14) (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid 210.14 607 BXGC0000699 Sakebiose C36H66O33 XMTMLGVWGOVPLB-UHFFFAOYSA-N OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C=O.OCC(O)C1OC(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.OCC1OC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O InChI=1S/3C12H22O11/c13-1-3(15)9-10(8(19)11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12;13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19;13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2*3-20H,1-2H2;2,4-13,15-21H,1,3H2 2,4,5,6-tetrahydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal; 2-{[2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; 6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3, 1026.89 BXGC0000700 Sambubiose C11H20O10 BUEBVQCTEJTADB-UHFFFAOYSA-N OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2 6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2,4,5-triol 312.27 21924842 BXGC0000701 2-C-Methyl-1,4-erythrono-D-lactone C5H8O4 OHTGZAWPVDWARE-UHFFFAOYSA-N CC1(O)C(O)COC1=O InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3 3,4-dihydroxy-3-methyloxolan-2-one 132.11 11469098 BXGC0000702 Starch C6H12O6 WQZGKKKJIJFFOK-UHFFFAOYSA-N OCC1OC(O)C(O)C(O)C1O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 180.16 206 BXGC0000703 Asiaticoside B C48H78O20 NNWMHSNRRWMMBI-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(O)C(C)(CO)C7C(O)CC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-6 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydr 975.12 74962739 BXGC0000704 Sucrose C12H22O11 CZMRCDWAGMRECN-UHFFFAOYSA-N OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 342.3 1115 BXGC0000705 Xylan C5H10O6 HEHIOFQJTRFOKM-ASQQECOQSA-N [H][C@]1(O)O[C@@]([H])(O)[C@]([H])(O)C([H])(O)[C@]1([H])O InChI=1S/C5H10O6/c6-1-2(7)4(9)11-5(10)3(1)8/h1-10H/t1?,2-,3+,4-,5+ (2R,3R,5S,6S)-oxane-2,3,4,5,6-pentol 166.13 50909243 BXGC0000706 Xylitol C5H12O5 HEBKCHPVOIAQTA-SCDXWVJYSA-N OC[C@H](O)[C@@H](O)[C@H](O)CO InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ (2R,4S)-pentane-1,2,3,4,5-pentol 152.15 DB11195 XYL CHEMBL96783 BXGC0000707 D-Xylose C5H10O5 PYMYPHUHKUWMLA-VPENINKCSA-N OC[C@@H](O)[C@H](O)[C@@H](O)C=O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1 (3R,4S,5R)-oxane-2,3,4,5-tetrol 150.13 644160 XLS CHEMBL1236821 BXGC0000708 D-erythro-Eritadenine C9H11N5O4 LIEMBEWXEZJEEZ-UHFFFAOYSA-N NC1=NC=NC2=C1N=CN2CC(O)C(O)C(O)=O InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12) 4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid 253.21 2933 BXGC0000709 Chiro-Inositol C6H12O6 CDAISMWEOUEBRE-LKPKBOIGSA-N O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1 (1R,2R,3R,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol 180.16 CBU CHEMBL1231671 BXGC0000710 Cryptoxanthin diepoxide C40H56O3 ONQKWANDXQNLEJ-CGYYJCQDSA-N C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-26-39-35(5,6)24-15-25-37(39,9)42-39)16-11-12-17-31(2)19-14-21-33(4)23-27-40-36(7,8)28-34(41)29-38(40,10)43-40/h11-14,16-23,26-27,34,41H,15,24-25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-22+,27-23+,30-16+,31-17+,32-2 1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-ol 584.87 14558488 BXGC0000711 Serotinose C11H20O10 QYNRIDLOTGRNML-UHFFFAOYSA-N OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2 6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-2,3,4,5-tetrol 312.27 4474425 BXGC0000712 Inulin C18H32O16 VAWYEUIPHLMNNF-UHFFFAOYSA-N OCC1OC(CO)(OCC2(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2 2-{[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 504.44 5045177 BXGC0000713 Inulobiose C12H22O11 WOHYVFWWTVNXTP-TWOHWVPZSA-N OC[C@H]1O[C@](O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 (2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-(hydroxymethyl)oxolane-2,3,4-triol 342.3 439552 BXGC0000714 Kojibiose C36H66O33 QDIWXKQRIPFNEA-UHFFFAOYSA-N OCC(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C=O.OCC(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/3C12H22O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12;13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12;13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2*3-20H,1-2H2;2,4-13,15-21H,1,3H2 (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal 1026.89 BXGC0000715 Lactose C12H22O11 GUBGYTABKSRVRQ-QKKXKWKRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 342.3 440995 DB04465 BXGC0000716 Lucuminoside C19H25NO10 YYYCJNDALLBNEG-UHFFFAOYSA-N OC1COC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2 2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile 427.4 4475723 BXGC0000717 Galactinol C12H22O11 VCWMRQDBPZKXKG-DXNLKLAMSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 (1R,2R,4S,5R)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol 342.3 BQZ BXGC0000718 L-Galacto-2-heptulose C7H14O7 HAIWUXASLYEWLM-UHFFFAOYSA-N OCC1OC(O)(CO)C(O)C(O)C1O InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2 2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol 210.18 548228 BXGC0000719 Galabiose C24H44O22 GELIXNSCFYCIDT-UHFFFAOYSA-N OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C=O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/2C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h3-20H,1-2H2;1,4-12,14-21H,2-3H2 2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal; 2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 684.59 BXGC0000720 4-O-beta-D-Galactopyranosyl-D-galactose C12H22O11 GUBGYTABKSRVRQ-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2 (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}oxane-2,3,4,5-tetrol 342.3 294 BXGC0000721 Kaempferol 3-feruloylapioside C30H26O13 JXONCIVNSCDGQY-NJOAVTLJSA-N [H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCC1(O)CO[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@]1([H])O InChI=1S/C30H26O13/c1-39-21-10-15(2-8-19(21)33)3-9-23(35)40-13-30(38)14-41-29(28(30)37)43-27-25(36)24-20(34)11-18(32)12-22(24)42-26(27)16-4-6-17(31)7-5-16/h2-12,28-29,31-34,37-38H,13-14H2,1H3/b9-3+/t28-,29+,30?/m1/s1 [(4S,5S)-5-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 594.53 44259012 BXGC0000722 3,5-Dicaffeoyl-4-succinoylquinic acid C29H28O15 DNZQDZDGNZZGCU-BQYBEJQRSA-N OC(=O)CCC(=O)OC1C(CC(O)(CC1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O)OC(=O)\C=C\C1=CC(O)=C(O)C=C1 InChI=1S/C29H28O15/c30-17-5-1-15(11-19(17)32)3-8-24(36)42-21-13-29(41,28(39)40)14-22(27(21)44-26(38)10-7-23(34)35)43-25(37)9-4-16-2-6-18(31)20(33)12-16/h1-6,8-9,11-12,21-22,27,30-33,41H,7,10,13-14H2,(H,34,35)(H,39,40)/b8-3+,9-4+ 4-[(3-carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid 616.52 10603854 BXGC0000723 Kanzonol T C25H26O7 SBSQRDFJISUOGV-UHFFFAOYSA-N CC(C)(O)CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C3OC(C)(C)C=CC3=C2O)C=C1O InChI=1S/C25H26O7/c1-24(2,30)9-7-14-17(26)11-19-20(22(14)28)23(29)16(12-31-19)13-5-6-18-15(21(13)27)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-6-(3-hydroxy-3-methylbutyl)-4H-chromen-4-one 438.47 101999902 BXGC0000724 Artonin T C26H26O7 WGHQJSXSGKUCQL-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C2C(C3)C(C)(C)OC2=C(O)C(CC=C(C)C)=C1O InChI=1S/C26H26O7/c1-11(2)6-7-13-21(28)20-18-15(26(3,4)33-25(18)23(13)30)10-14-22(29)19-16(27)8-12(31-5)9-17(19)32-24(14)20/h6,8-9,15,27-28,30H,7,10H2,1-5H3 8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.02,11.0?,?.01?,2?]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one 450.48 44258664 BXGC0000725 Capsianoside C C82H134O38 AWBYFCMZVKGNSB-RPQRBYGFSA-N CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O InChI=1S/C82H134O38/c1-13-81(11,119-79-71(63(99)56(92)49(34-85)112-79)117-75-65(101)59(95)54(90)47(32-83)110-75)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)69(53(89)45(10)108-74)116-77-67(103)61(97)58(94)51(114-77)37-107-78-70(62(98)52(88)4 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methox 1727.92 118550826 BXGC0000726 Capsianoside E C82H134O37 UXMODMFPEVZYRG-JZKHGTLTSA-N CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O InChI=1S/C82H134O37/c1-13-81(11,118-79-71(63(98)56(91)49(35-85)111-79)116-75-65(100)59(94)54(89)47(33-83)109-75)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)69(53(88)46(10)107-74)115-77-67(102)61(96)58(93)51(113-77)38-106-78-70(62(97)52(87)4 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methox 1711.92 118550821 BXGC0000727 Apigenin 5-[4''-rhamnosyl-6''-acetylglucoside] C29H32O15 RHJULGLSOARXMO-UHFFFAOYSA-N CC1OC(OC2C(COC(C)=O)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3 (4,5-dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate 620.56 73981792 BXGC0000728 alpha-D-Galactopyranose 1-dihydrogen phosphate C6H13O9P HXXFSFRBOHSIMQ-UHFFFAOYSA-N OCC1OC(OP(O)(O)=O)C(O)C(O)C1O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13) {[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid 260.14 466 BXGC0000729 Galacturonic acid C6H10O7 IAJILQKETJEXLJ-RSJOWCBRSA-N O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1 (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid 194.14 84740 DGU BXGC0000730 D-Galacturonic acid C18H30O21 TYNHVGLYUDYTJD-UHFFFAOYSA-N OC(C=O)C(O)C(O)C(O)C(O)=O.OC(C1OC(O)C(O)C1O)C(O)=O.OC1OC(C(O)C(O)C1O)C(O)=O InChI=1S/3C6H10O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11;7-1-2(8)4(5(10)11)13-6(12)3(1)9;7-1-2(8)3(9)4(10)5(11)6(12)13/h2*1-4,6-9,12H,(H,10,11);1-5,8-11H,(H,12,13) (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid 582.42 BXGC0000731 Gein C21H30O11 FSCNUJMKSQHQSY-UHFFFAOYSA-N COC1=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=CC(CC=C)=C1 InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3 2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 458.46 12310056 BXGC0000732 Gynocardin C12H17NO8 HASDUOHKNMHNJA-UHFFFAOYSA-N OCC1OC(OC2(C=CC(O)C2O)C#N)C(O)C(O)C1O InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2 4,5-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-ene-1-carbonitrile 303.27 122812 BXGC0000733 Tetraphyllin B C12H17NO7 JRCWYCAEAZEYNW-UHFFFAOYSA-N OCC1OC(OC2(CC(O)C=C2)C#N)C(O)C(O)C1O InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2 4-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-ene-1-carbonitrile 287.27 115164 BXGC0000734 (-)-Quinic acid C7H12O6 AAWZDTNXLSGCEK-UHFFFAOYSA-N OC1CC(O)(CC(O)C1O)C(O)=O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12) (1R,3R,4S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid 192.17 1064 BXGC0000735 D-4-O-Methyl-myo-inositol C7H14O6 DSCFFEYYQKSRSV-HYBKHIPXSA-N CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m1/s1 (1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.18 BXGC0000736 2-O-(4-O-Methyl-a-D-glucopyranuronosyl)-D-xylose C12H20O11 YCJXYWPWBLPNQR-UHFFFAOYSA-N COC1C(O)C(O)C(OC2C(O)OC(CO)C2O)OC1C(O)=O InChI=1S/C12H20O11/c1-20-7-5(15)6(16)12(23-9(7)10(17)18)22-8-4(14)3(2-13)21-11(8)19/h3-9,11-16,19H,2H2,1H3,(H,17,18) 6-{[2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid 340.28 131750923 BXGC0000737 Maltulose C24H44O22 PLAWHUTVTLGRHT-UHFFFAOYSA-N OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(=O)CO.OCC1OC(OC2COC(O)(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/2C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16;13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h4-11,13-20H,1-3H2;5-15,17-21H,1-3H2 1,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one; 2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 684.59 BXGC0000738 Isodulcitol C18H36O15 LSOFIIQFGYOXNZ-UHFFFAOYSA-N CC(O)C(O)C(O)C(O)C=O.CC(O)C1OC(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O InChI=1S/3C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5;1-2-3(7)4(8)5(9)6(10)11-2;1-3(8)5(10)6(11)4(9)2-7/h2*2-10H,1H3;2-6,8-11H,1H3 (3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol 492.47 BXGC0000739 Neokestose C18H32O16 HQFMTRMPFIZQJF-UHFFFAOYSA-N OCC1OC(CO)(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C1O InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol 504.44 102436 BXGC0000740 Galactotriose C18H32O16 DBTMGCOVALSLOR-UHFFFAOYSA-N OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2 2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 504.44 455149 BXGC0000741 Deoxyeritadenine C9H11N5O3 NWPWVFAEENVVJM-UHFFFAOYSA-N NC1=C2N=CN(CCC(O)C(O)=O)C2=NC=N1 InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12) 4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid 237.22 5318134 BXGC0000742 Dextrantriose C18H32O16 FBJQEBRMDXPWNX-UHFFFAOYSA-N OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2 6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol 504.44 4632877 BXGC0000743 6-O-Glucosylmaltose C18H32O16 OMDQUFIYNPYJFM-UHFFFAOYSA-N OCC1OC(OCC2OC(O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2 2-(hydroxymethyl)-6-[(4,5,6-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]oxane-3,4,5-triol 504.44 3514701 BXGC0000744 Maltohexaose C36H62O31 OCIBBXPLUVYKCH-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6C(O)C(O)C(O)OC6CO)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2 (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3- 990.86 4071695 BXGC0000745 Maltopentaose C30H52O26 FTNIPWXXIGNQQF-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(O)OC5CO)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2 (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy 828.72 3710145 BXGC0000746 Maltose C12H22O11 GUBGYTABKSRVRQ-PICCSMPSSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 342.3 439186 DB03323 BXGC0000747 Maltotetraose C24H42O21 LUEWUZLMQUOBSB-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(O)OC4CO)OC3CO)OC2CO)C(O)C(O)C1O InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2 (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 666.58 870 BXGC0000748 Maltotriose C18H32O16 RXVWSYJTUUKTEA-CGQAXDJHSA-N OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11-,12+,13+,14+,15+,16+,17+,18+/m0/s1 (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 504.44 92146 BXGC0000749 Mannan C24H42O21 LUEWUZLMQUOBSB-GFVSVBBRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18+,19-,20-,21-,22+,23+,24+/m1/s1 (2S,3S,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 666.58 25147451 BXGC0000750 D-Mannose C18H36O18 RSNKOBUPNHZUEV-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)C=O.OCC(O)C1OC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O InChI=1S/3C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5;7-1-2-3(8)4(9)5(10)6(11)12-2;7-1-3(9)5(11)6(12)4(10)2-8/h2*2-11H,1H2;1,3-6,8-12H,2H2 (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 540.47 BXGC0000751 Melibiose C36H66O33 YFSMDFMEDLKMOS-UHFFFAOYSA-N OCC1OC(OCC(O)C(O)C(O)C(O)C=O)C(O)C(O)C1O.OCC1OC(OCC(O)C2OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/3C12H22O11/c13-1-4-5(15)6(16)9(19)12(22-4)21-2-3(14)10-7(17)8(18)11(20)23-10;13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4;13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h2*3-20H,1-2H2;1,4-12,14-21H,2-3H2 (2S,3R,4S,5R,6R)-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol 1026.89 BXGC0000752 Panose C18H32O16 OWEGMIWEEQEYGQ-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2 2-(hydroxymethyl)-6-[(3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)methoxy]oxane-3,4,5-triol 504.44 4120027 BXGC0000753 Acaciabiuronic acid C12H20O12 YOOPHLDCWPOWDX-UHFFFAOYSA-N OC1OC(COC2OC(C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20) 3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxane-2-carboxylic acid 356.28 14160009 BXGC0000754 N-Acetylneuraminic acid C22H38N2O18 RRGVAHSGXJFVRN-UHFFFAOYSA-N CC(=O)NC(C(O)CC(=O)C(O)=O)C(O)C(O)C(O)CO.CC(=O)NC1C(O)CC(O)(OC1C(O)C(O)CO)C(O)=O InChI=1S/2C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13;1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19);5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21) (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid 618.54 BXGC0000755 6-Amino-9H-purine-9-propanoic acid C8H9N5O2 QXAYJKFBMWMARF-UHFFFAOYSA-N NC1=NC=NC2=C1N=CN2CCC(O)=O InChI=1S/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11) 3-(6-amino-9H-purin-9-yl)propanoic acid 207.19 255450 CHEMBL569925 BXGC0000756 Adenosine 5'-diphosphate glucose C16H25N5O15P2 WFPZSXYXPSUOPY-UHFFFAOYSA-N NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2=NC=N1 InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19) {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid 589.34 198 BXGC0000757 Acadesine 5'-monophosphate C9H15N4O8P NOTGFIUVDGNKRI-UHFFFAOYSA-N NC1=C(N=CN1C1OC(COP(O)(O)=O)C(O)C1O)C(O)=N InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19) {[(2R,3S,4R,5R)-5-(5-amino-4-carbamoyl-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid 338.21 200 BXGC0000758 D-Apiose C5H10O5 ASNHGEVAWNWCRQ-UHFFFAOYSA-N OCC1(O)COC(O)C1O InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2 4-(hydroxymethyl)oxolane-2,3,4-triol 150.13 4479683 BXGC0000759 Arabinan C9H13N3O5 UHDGCWIWMRVCDJ-CCXZUQQUSA-N NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one 243.22 6253 DB00987 AR3 50087289 CHEMBL803 BXGC0000760 Arabinose C5H10O5 PYMYPHUHKUWMLA-WDCZJNDASA-N OC[C@@H](O)[C@@H](O)[C@H](O)C=O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 (2S,3R,4R)-2,3,4,5-tetrahydroxypentanal 150.13 66308 CHEMBL500808 BXGC0000761 Arbutin C12H16O7 BJRNKVDFDLYUGJ-UHFFFAOYSA-N OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol 272.25 346 50130191 CHEMBL79041 BXGC0000762 Ascorbalamic acid C9H13NO8 FLVJBXHFHKVHJN-UHFFFAOYSA-N OC1COC(O)(C1O)C1(O)CC(N=C1O)C(O)=O InChI=1S/C9H13NO8/c11-4-2-18-9(17,5(4)12)8(16)1-3(6(13)14)10-7(8)15/h3-5,11-12,16-17H,1-2H2,(H,10,15)(H,13,14) 4,5-dihydroxy-4-(2,3,4-trihydroxyoxolan-2-yl)-3,4-dihydro-2H-pyrrole-2-carboxylic acid 263.2 71437684 BXGC0000763 Ascorbic acid C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N OCC(O)C1OC(=O)C(O)=C1O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one 176.12 54676860 CHEMBL1161421 BXGC0000764 L-Ascorbic acid C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 (5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one 176.12 54670067 DB00126 ASC CHEMBL196 BXGC0000765 Pangamic acid C20H40N2O8 RVSTWRHIGKXTLG-UHFFFAOYSA-N CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OCC(O)C(O)C(O)C(O)C(O)=O InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28) 6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid 436.54 429581 BXGC0000766 Lentinan C24H44O20P2 FEBUJFMRSBAMES-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3C(O)C(P)OC(CO)C3O)C(O)C(OC3OC(CO)C(O)C(OP)C3O)C2O)C(O)C(O)C1O InChI=1S/C24H44O20P2/c25-1-5-9(28)13(32)14(33)21(38-5)37-4-8-12(31)18(42-23-16(35)20(44-46)11(30)6(2-26)39-23)15(34)22(40-8)43-19-10(29)7(3-27)41-24(45)17(19)36/h5-36H,1-4,45-46H2 2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-phosphanyloxan-4-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl phosphinite 714.54 131750928 BXGC0000767 Punicafolin C41H30O26 DPBVYZVSXAZMAY-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC(C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9 6,7,8,11,12,13-hexahydroxy-3,16-dioxo-22,23-bis(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0?,?.01?,1?]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate 938.66 475273 BXGC0000768 45,46,47-Trinoryessotoxin C52H78O21S2 LYPGDVMEINTKTH-JLHYYAGUSA-N CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C=C InChI=1S/C52H78O21S2/c1-9-10-13-48(4,54)47-27(3)18-36-35(68-47)24-43-52(8,71-36)46(53)45-39(67-43)22-38-44(69-45)26(2)11-14-50(6)41(66-38)25-40-51(7,73-50)15-12-28-29(65-40)19-31-30(62-28)20-32-33(63-31)21-37-34(64-32)23-42(72-75(58,59)60)49(5,70-37)16-17 {34-hydroxy-40-[(3E)-2-hydroxyhexa-3,5-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,2?.0?,22.0?,2?.0?,1?.011,1?.031,??.033,??.03?,??.03?,?2]nonatetracontan-14-yl 1103.29 131750929 BXGC0000769 D-erythro-D-galacto-octitol C8H18O8 DRDSDQVQSRICML-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)C(O)C(O)CO InChI=1S/C8H18O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3-16H,1-2H2 octan-1,2,3,4,5,6,7,8-octol 242.22 219890 BXGC0000770 D-glycero-L-galacto-Octulose C24H48O24 JDSQZKVRLZHBQF-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)C(O)C(=O)CO.OCC(O)C(O)C1OC(O)(CO)C(O)C1O.OCC(O)C1OC(O)(CO)C(O)C(O)C1O InChI=1S/3C8H16O8/c9-1-3(11)6-4(12)5(13)7(14)8(15,2-10)16-6;9-1-3(11)4(12)6-5(13)7(14)8(15,2-10)16-6;9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h2*3-7,9-15H,1-2H2;3,5-11,13-16H,1-2H2 1,3,4,5,6,7,8-heptahydroxyoctan-2-one; 2-(hydroxymethyl)-5-(1,2,3-trihydroxypropyl)oxolane-2,3,4-triol; 6-(1,2-dihydroxyethyl)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 720.62 BXGC0000771 D-erythro-L-galacto-Nonulose C27H54O27 DKEWTUYUAFDQSI-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)C(O)C(O)C(=O)CO.OCC(O)C(O)C(O)C1OC(O)(CO)C(O)C1O.OCC(O)C(O)C1OC(O)(CO)C(O)C(O)C1O InChI=1S/3C9H18O9/c10-1-3(12)4(13)7-5(14)6(15)8(16)9(17,2-11)18-7;10-1-3(12)4(13)5(14)7-6(15)8(16)9(17,2-11)18-7;10-1-3(12)5(14)7(16)9(18)8(17)6(15)4(13)2-11/h2*3-8,10-17H,1-2H2;3,5-12,14-18H,1-2H2 1,3,4,5,6,7,8,9-octahydroxynonan-2-one; 1-[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butane-1,2,3,4-tetrol; 2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol 810.7 BXGC0000772 Nebularine C10H12N4O4 MRWXACSTFXYYMV-UHFFFAOYSA-N OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2 InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol 252.23 248425 BXGC0000773 Squamocin K C35H62O6 QAVQPBYIAQGAIO-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3 3-(11-hydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5-methyl-2,5-dihydrofuran-2-one 578.86 73088077 BXGC0000774 Asitribin C37H66O7 DAEFUOXKPZLQMM-UHFFFAOYSA-N CCCCCCC(O)CCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 3-(13-{5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 363980 CHEMBL453405 BXGC0000775 Asiminenin A C37H66O6 OZWNHDYKRQUFSF-SDXDJHTJSA-N CCCCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-33(39)35-26-27-36(43-35)34(40)25-22-19-16-13-12-14-17-20-23-32(38)29-31-28-30(2)42-37(31)41/h15,18,28,30,32-36,38-40H,3-14,16-17,19-27,29H2,1-2H3/b18-15- 3-(2,13-dihydroxy-13-{5-[(4Z)-1-hydroxypentadec-4-en-1-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one 606.92 131750930 BXGC0000776 Asimilobin C35H62O6 ICSXGOKNISTZTO-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-14-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3 3-(2-hydroxy-7-{5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl}heptyl)-5-methyl-2,5-dihydrofuran-2-one 578.86 131750931 BXGC0000777 Annomuricin A C35H64O8 LPDLLEWSLYZCOC-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCC(O)C(O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3 5-methyl-3-{2,8,9,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 612.88 157682 BXGC0000778 Annoglaucin C37H66O8 QFFLFGFTHVFFDL-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-13-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-15-14-17-29(38)16-11-10-12-18-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 5-methyl-3-(2,8,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one 638.92 393475 CHEMBL2007510 BXGC0000779 Muricatin C C37H66O8 NLPWJBKRWNLGRG-UHFFFAOYSA-N CCCCCCCCCC(O)CCCCC(O)C1CCC(O1)C(O)CCCCC(=O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-10-17-30(38)19-13-15-22-33(41)35-24-25-36(45-35)34(42)23-16-14-20-31(39)18-11-9-12-21-32(40)27-29-26-28(2)44-37(29)43/h26,28,30,32-36,38,40-42H,3-25,27H2,1-2H3 3-{13-[5-(1,6-dihydroxypentadecyl)oxolan-2-yl]-2,13-dihydroxy-8-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one 638.92 131750932 BXGC0000780 Muricatin A C35H64O8 PUEQYPBAQMXBCO-UHFFFAOYSA-N CCCCCCCCCC(O)CCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O8/c1-3-4-5-6-7-8-10-15-28(36)16-13-14-19-31(38)32(39)21-22-33(40)34-23-20-30(43-34)18-12-9-11-17-29(37)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3 3-{2-hydroxy-7-[5-(1,4,5,10-tetrahydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-2,5-dihydrofuran-2-one 612.88 131750933 BXGC0000781 Methyl beta-D-glucopyranoside C7H14O6 HOVAGTYPODGVJG-UHFFFAOYSA-N COC1OC(CO)C(O)C(O)C1O InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol 194.18 2108 BXGC0000782 Muricatocin B C35H64O8 QAIKIRDKCUWJQV-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)20-19-30(38)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3 5-methyl-3-{2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 612.88 133072 BXGC0000783 Muricatin B C35H64O8 FGCDKPLSSBIFSL-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)C(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-16-19-31(38)34(40)32(39)22-21-30(37)33-23-20-29(43-33)18-15-13-14-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3 3-{2-hydroxy-7-[5-(1,4,5,6-tetrahydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-2,5-dihydrofuran-2-one 612.88 102149675 BXGC0000784 Ethyl beta-D-glucopyranoside C8H16O6 WYUFTYLVLQZQNH-UHFFFAOYSA-N CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3 (2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol 208.21 428040 BXGC0000785 Squamostanal A C18H30O3 CWCAGZXBGYHWNE-UHFFFAOYSA-N CC1OC(=O)C(CCCCCCCCCCCCC=O)=C1 InChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3 13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecanal 294.43 85308895 BXGC0000786 Squamosten A C37H66O7 XHKLAUPULLMCQU-VBKFSLOCSA-N CCCCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12- 5-methyl-3-(2,10,13-trihydroxy-13-{5-[(4Z)-1-hydroxypentadec-4-en-1-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one 622.92 131750934 BXGC0000787 Coriandrone E C13H12O5 FDLXWTAXBWPMFB-UHFFFAOYSA-N COC1=C2C=COC2=CC2=C1C(=O)OC(C)C2O InChI=1S/C13H12O5/c1-6-11(14)8-5-9-7(3-4-17-9)12(16-2)10(8)13(15)18-6/h3-6,11,14H,1-2H3 13-hydroxy-8-methoxy-12-methyl-4,11-dioxatricyclo[7.4.0.03,?]trideca-1(9),2,5,7-tetraen-10-one 248.23 131750935 BXGC0000788 Coriandrone D C18H24O7 ZSKZYWHCOISHNI-UHFFFAOYSA-N COC1=C(CC(OC(C)=O)C(C)(C)O)C(O)=C2C(=O)OC(C)CC2=C1 InChI=1S/C18H24O7/c1-9-6-11-7-13(23-5)12(16(20)15(11)17(21)24-9)8-14(18(3,4)22)25-10(2)19/h7,9,14,20,22H,6,8H2,1-5H3 3-hydroxy-1-(8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)-3-methylbutan-2-yl acetate 352.38 131750936 BXGC0000789 Simonin I C69H112O21 GILTWNXLGZGVNZ-HBSCQBRPSA-N CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCCCC)C2O)C(OC(=O)\C=C\C2=CC=CC=C2)C1O InChI=1S/C69H112O21/c1-8-11-14-16-19-24-32-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-33-25-20-17-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-18-21-23-31-38-49(37-28-1 6-{[5-(decanoyloxy)-4-hydroxy-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,?]hexacosan-6-yl}oxy)oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl decanoate 1277.62 131750937 BXGC0000790 Simonin V C66H116O24 NQDAYVPCMIYPCA-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O InChI=1S/C66H116O24/c1-9-12-15-17-18-19-22-26-31-35-44(67)84-55-40(6)80-63(53(76)51(55)74)88-57-42(8)82-66(61(86-46(69)37-30-24-16-13-10-2)60(57)90-62-52(75)49(72)47(70)38(4)78-62)87-56-41(7)81-65-59(54(56)77)85-45(68)36-32-27-23-20-21-25-29-34-43(33-28-1 4,5-dihydroxy-2-methyl-6-{[2-methyl-5-(octanoyloxy)-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,?]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}oxan-3-yl dodecanoate 1293.61 131750938 BXGC0000791 Simonin II C63H110O25 ZEVJZHRJNZKVGI-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(CO)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80- 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-{[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,?]hexacosan-6-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3- 1267.53 85112472 BXGC0000792 Simonin III C63H110O24 GHVUZHWERYBEGZ-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)C(C)CC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)85-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)84-52-38(8)78-62-55(50(52)73)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80 4,5-dihydroxy-2-methyl-6-({2-methyl-5-[(2-methylbutanoyl)oxy]-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,?]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl}oxy)oxan-3-yl dodecanoate 1251.53 85125594 BXGC0000793 Simonin IV C68H120O24 PIPJWVLVHFNOQG-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(C)OC5OC(CCCCC)CCCCCCCCCC(=O)OC4C3O)C(OC(=O)CCCCCCCCC)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O InChI=1S/C68H120O24/c1-9-12-15-17-19-20-24-28-32-37-46(69)86-57-42(6)82-65(55(78)53(57)76)90-59-44(8)84-68(63(88-48(71)39-34-27-22-18-16-13-10-2)62(59)92-64-54(77)51(74)49(72)40(4)80-64)89-58-43(7)83-67-61(56(58)79)87-47(70)38-33-29-25-21-23-26-31-36-45(3 6-{[5-(decanoyloxy)-2-methyl-6-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,?]hexacosan-6-yl}oxy)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl dodecanoate 1321.67 85092366 BXGC0000794 Avenoleic acid C18H32O3 MZQXAWAWDWCIKG-OHPMOLHNSA-N CCCC(O)C\C=C/C\C=C/CCCCCCCC(O)=O InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10- (9Z,12Z)-15-hydroxyoctadeca-9,12-dienoic acid 296.44 75536015 BXGC0000795 2'-Hydroxy-3,4',5',7,8-pentamethoxyflavone C20H20O8 ILFIBHRYVRDHNZ-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1O InChI=1S/C20H20O8/c1-23-13-7-6-10-16(22)20(27-5)18(28-17(10)19(13)26-4)11-8-14(24-2)15(25-3)9-12(11)21/h6-9,21H,1-5H3 2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one 388.37 10548300 BXGC0000796 Hexyl acetate C8H16O2 AOGQPLXWSUTHQB-UHFFFAOYSA-N CCCCCCOC(C)=O InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 hexyl acetate 144.21 8908 CHEMBL2228454 BXGC0000797 1-Isomangostin C24H26O6 JUHXHWKPHWGZKL-UHFFFAOYSA-N COC1=C(CC=C(C)C)C2=C(OC3=C(C2=O)C2=C(CCC(C)(C)O2)C(O)=C3)C=C1O InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3 5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one 410.46 5281641 CHEMBL481309 BXGC0000798 Epomusenin A C37H66O3 CQXDIWLWKUBMCF-FLFQWRMESA-N CCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21- 3-(14-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}tetradecyl)-5-methyl-2,5-dihydrofuran-2-one 558.92 10507050 BXGC0000799 Epomusenin B C37H66O3 MKKPDARISYEUBT-FLFQWRMESA-N CCCCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-15-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21- 5-methyl-3-(12-{3-[(3Z)-octadec-3-en-1-yl]oxiran-2-yl}dodecyl)-2,5-dihydrofuran-2-one 558.92 10698082 BXGC0000800 1-Isomangostin hydrate C24H28O7 QEERGWNVXZILOR-UHFFFAOYSA-N COC1=C(CCC(C)(C)O)C2=C(OC3=C(C2=O)C2=C(CCC(C)(C)O2)C(O)=C3)C=C1O InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3 5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one 428.47 13873659 50346342 CHEMBL1789657 BXGC0000801 13,15-Triacontanedione C30H58O2 YQBCWBGXIHUJSX-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCC InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-30(32)28-29(31)26-24-22-20-18-14-12-10-8-6-4-2/h3-28H2,1-2H3 triacontane-13,15-dione 450.78 86016008 BXGC0000802 2,3,4-Trimethyltriacontane C33H68 UIFMMGCTTVOBLD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(C)C(C)C InChI=1S/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3 2,3,4-trimethyltriacontane 464.89 129837279 BXGC0000803 2-O-Methylxylose C6H12O5 JNAZNWGFTWHNTH-SRQIZXRXSA-N [H][C@](O)(CO)[C@@]([H])(OC)[C@]([H])(O)C=O InChI=1S/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3/t4-,5+,6+/m1/s1 (2S,3R,4S)-2,4,5-trihydroxy-3-methoxypentanal 164.16 193736 BXGC0000804 (+)-11-Hydroxy-9-triacontanone C30H60O2 JEVBMUVAWTUWJK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCC InChI=1S/C30H60O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-30(32)28-29(31)26-24-22-10-8-6-4-2/h30,32H,3-28H2,1-2H3 11-hydroxytriacontan-9-one 452.8 131750939 BXGC0000805 Bis(2-furanylmethyl) disulfide C10H10O2S2 CBJPZHSWLMJQRI-UHFFFAOYSA-N C(SSCC1=CC=CO1)C1=CC=CO1 InChI=1S/C10H10O2S2/c1-3-9(11-5-1)7-13-14-8-10-4-2-6-12-10/h1-6H,7-8H2 2-{[(furan-2-ylmethyl)disulfanyl]methyl}furan 226.32 20499 CHEMBL1331840 BXGC0000806 Dulciol A C28H32O6 GPHYDWLQZOOUFR-LICLKQGHSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C(O)=C(CC=C(C)C)C2=C1OC1=C(C(O)=CC(O)=C1)C2=O InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-26(32)25(31)19(11-9-16(3)4)23-27(33)24-21(30)13-18(29)14-22(24)34-28(20)23/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+ 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,3,6,8-tetrahydroxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 464.55 5324368 BXGC0000807 Dulciol C C28H34O7 AIKCUENREJQMNO-UHFFFAOYSA-N CC(C)=CCC1=C(O)C(O)=C(CCC(C)(C)O)C2=C1OC1=C(C(O)=C(C=C1O)C(C)(C)C=C)C2=O InChI=1S/C28H34O7/c1-8-27(4,5)17-13-18(29)26-20(23(17)32)24(33)19-15(11-12-28(6,7)34)21(30)22(31)16(25(19)35-26)10-9-14(2)3/h8-9,13,29-32,34H,1,10-12H2,2-7H3 2,3,5,8-tetrahydroxy-1-(3-hydroxy-3-methylbutyl)-4-(3-methylbut-2-en-1-yl)-7-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one 482.57 10719597 BXGC0000808 Tetrahydropentoxyline C17H22N2O7 LCHFAYIGHOVWSA-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)C1NC(CC2=C1NC1=CC=CC=C21)C(O)=O InChI=1S/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-24H,5-6H2,(H,25,26) 1-(1,2,3,4,5-pentahydroxypentyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid 366.37 21125948 BXGC0000809 2-Methyl-3-nonacosanone C30H60O HWDHIBLILCSTPN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C InChI=1S/C30H60O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(31)29(2)3/h29H,4-28H2,1-3H3 2-methylnonacosan-3-one 436.8 14058700 BXGC0000810 25-Methyl-1-hexacosanol C27H56O CUMSEYAGIUEWPM-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C27H56O/c1-27(2)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28/h27-28H,3-26H2,1-2H3 25-methylhexacosan-1-ol 396.73 91033032 BXGC0000811 15-Hentriacontanol C31H64O NUCHAKFKBXHDNC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(32)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3 hentriacontan-15-ol 452.84 71356240 BXGC0000812 9-Hentriacontanone C31H62O FDAMWNSHPQTDNC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC InChI=1S/C31H62O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-31(32)29-27-25-10-8-6-4-2/h3-30H2,1-2H3 hentriacontan-9-one 450.82 129820665 BXGC0000813 10,12-Heptacosanedione C27H52O2 SMZYJVMNHONWKX-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C27H52O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-27(29)25-26(28)23-21-19-17-10-8-6-4-2/h3-25H2,1-2H3 heptacosane-10,12-dione 408.7 14235516 BXGC0000814 Glabrin A C7H13NO4 VORPREYJNTUAGI-UHFFFAOYSA-N CN1CC(O)C(O)CC1C(O)=O InChI=1S/C7H13NO4/c1-8-3-6(10)5(9)2-4(8)7(11)12/h4-6,9-10H,2-3H2,1H3,(H,11,12) 4,5-dihydroxy-1-methylpiperidine-2-carboxylic acid 175.18 161850 BXGC0000815 12-Hydroxy-8,10-octadecadienoic acid C18H32O3 XTLVZNQEJRQDTP-KDFHGORWSA-N CCCCCCC(O)\C=C\C=C\CCCCCCC(O)=O InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+ (8E,10E)-12-hydroxyoctadeca-8,10-dienoic acid 296.44 131750940 BXGC0000816 Cycloartomunoxanthone C26H24O7 HKEMUQOOVFTSNA-UHFFFAOYSA-N COC1=C2OC(C)(C)C3CC4=C(OC5=C(C(O)=CC6=C5C=CC(C)(C)O6)C4=O)C(=C23)C(O)=C1 InChI=1S/C26H24O7/c1-25(2)7-6-11-16(32-25)9-15(28)20-21(29)12-8-13-18-19(23(12)31-22(11)20)14(27)10-17(30-5)24(18)33-26(13,3)4/h6-7,9-10,13,27-28H,8H2,1-5H3 12,23-dihydroxy-21-methoxy-8,8,18,18-tetramethyl-3,9,19-trioxahexacyclo[15.6.1.02,1?.0?,13.0?,1?.02?,2?]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one 448.46 14841185 BXGC0000817 Bissulfine C6H10O2S2 RUYPPTVRJRANOX-UHFFFAOYSA-N CC(C=S=O)C(C)C=S=O InChI=1S/C6H10O2S2/c1-5(3-9-7)6(2)4-10-8/h3-6H,1-2H3 2,3-dimethyl-1,4-disulfinylidenebutane 178.27 14607984 BXGC0000818 2-Acetyl-3-methylpyrazine C7H8N2O QUNOTZOHYZZWKQ-UHFFFAOYSA-N CC(=O)C1=NC=CN=C1C InChI=1S/C7H8N2O/c1-5-7(6(2)10)9-4-3-8-5/h3-4H,1-2H3 1-(3-methylpyrazin-2-yl)ethan-1-one 136.15 32093 BXGC0000819 Nopol C11H18O ROKSAUSPJGWCSM-UHFFFAOYSA-N CC1(C)C2CC1C(CCO)=CC2 InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3 2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethan-1-ol 166.26 31408 CHEMBL257332 BXGC0000820 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene C11H18O2 AKLWIMZXBONTDH-UHFFFAOYSA-N CC1(C)CCC2(O1)OC(C)(C)C=C2 InChI=1S/C11H18O2/c1-9(2)5-7-11(12-9)8-6-10(3,4)13-11/h5,7H,6,8H2,1-4H3 2,2,7,7-tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 182.26 10899299 BXGC0000821 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene C11H16O2 XBYJEPZKXGPIKK-UHFFFAOYSA-N CC1(C)OC2(OC(C)(C)C=C2)C=C1 InChI=1S/C11H16O2/c1-9(2)5-7-11(12-9)8-6-10(3,4)13-11/h5-8H,1-4H3 2,2,7,7-tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 180.24 11745236 BXGC0000822 gamma-Tocotrienol C28H42O2 OTXNTMVVOOBZCV-NTZRDTQNSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=CC(O)=C(C)C(C)=C2O1 InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+ (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol 410.63 9909519 CHEMBL121200 BXGC0000823 d-Tocotrienol C27H40O2 ODADKLYLWWCHNB-QRCIITMISA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=CC(O)=CC(C)=C2O1 InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+ 2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol 396.61 9854614 BXGC0000824 3,6-Dihydro-4-(4-methyl-3-pentenyl)-1,2-dithiin C10H16S2 QQBNLTZXJHZJJD-UHFFFAOYSA-N CC(C)=CCCC1=CCSSC1 InChI=1S/C10H16S2/c1-9(2)4-3-5-10-6-7-11-12-8-10/h4,6H,3,5,7-8H2,1-2H3 4-(4-methylpent-3-en-1-yl)-3,6-dihydro-1,2-dithiine 200.36 534986 BXGC0000825 (1alpha,3beta,20S,22R,24S,25S)-Pubescenin C34H52O10 OVHWHMIFHTVFRU-UHFFFAOYSA-N CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC2(C)OC2(C)C(=O)O1 InChI=1S/C34H52O10/c1-16(23-14-32(3)34(5,44-32)30(40)43-23)20-8-9-21-19-7-6-17-12-18(41-29-28(39)27(38)26(37)24(15-35)42-29)13-25(36)33(17,4)22(19)10-11-31(20,21)2/h6,16,18-29,35-39H,7-15H2,1-5H3 4-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one 620.77 131750942 BXGC0000826 Scutigeral C23H32O4 XQTQSUUULVXJPG-JTCWOHKRSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=C(O)C(O)=C1O InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)20(14-24)22(26)23(27)21(19)25/h8,10,12,14,25-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+ 2,3,4-trihydroxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde 372.5 5317377 BXGC0000827 alpha1-Sitosterol C30H50O LPZCCMIISIBREI-GZIVZEMBSA-N C\C=C(/CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8+ 2,6,15-trimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 426.72 6284067 BXGC0000828 Stigmastanol C29H52O LGJMUZUPVCAVPU-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3 (1S,2S,5S,10R,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 416.72 6743 BXGC0000829 (3beta,5alpha,24S)-Stigmasta-7,25-dien-3-ol C29H48O CMQUSRGUOMCHOZ-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)=C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3 14-(5-ethyl-6-methylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 623142 BXGC0000830 7-Oxostigmasterol C29H46O2 UKMCCFHULJHJNS-HJWRWDBZSA-N CCC(\C=C/C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8- 14-[(3Z)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-9-one 426.67 131750943 BXGC0000831 Valerenic acid C15H22O2 FEBNTWHYQKGEIQ-DHZHZOJOSA-N CC1CCC(\C=C(/C)C(O)=O)C2=C(C)CCC12 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+ (2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid 234.33 6042891 BXGC0000832 Vitamin K2 C41H56O2 PFRQBZFETXBLTP-RCIYGOBDSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O InChI=1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1,4-dihydronaphthalene-1,4-dione 580.88 5283547 BXGC0000833 Elenolide C11H12O5 TXTINTVPMBCGKO-XVNBXDOJSA-N COC(=O)C1=COC(=O)CC1\C(=C\C)C=O InChI=1S/C11H12O5/c1-3-7(5-12)8-4-10(13)16-6-9(8)11(14)15-2/h3,5-6,8H,4H2,1-2H3/b7-3+ methyl 2-oxo-4-[(2Z)-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyran-5-carboxylate 224.21 10013857 BXGC0000834 4'-Methoxymucidin C17H20O4 VHMKGBYCXDBNFU-CVWCHQOZSA-N CO\C=C(\C(\C)=C\C=C/C1=CC=C(OC)C=C1)/C(=O)OC InChI=1S/C17H20O4/c1-13(16(12-19-2)17(18)21-4)6-5-7-14-8-10-15(20-3)11-9-14/h5-12H,1-4H3/b7-5-,13-6+,16-12- methyl (2Z,3E,5Z)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate 288.34 131750944 BXGC0000835 Withanolide B C28H38O5 ZTEVDTFJUUJBLP-UHFFFAOYSA-N CC(C1CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C)C1CC(C)=C(C)C(=O)O1 InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,?.0?,1?.01?,1?]octadec-7-en-9-one 454.6 14236712 BXGC0000836 Fucosterol C29H48O OSELKOCHBMDKEJ-ZMRGBFEOSA-N C\C=C(\C(C)C)CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 (2R,5S,15R)-2,15-dimethyl-14-[(2R,5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 412.69 131750945 BXGC0000837 Isofucosterol C29H48O OSELKOCHBMDKEJ-OEDNIQHTSA-N C\C=C(/C(C)C)CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25-,26?,27?,28+,29-/m1/s1 (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 412.69 BXGC0000838 Ikshusterol C29H50O2 SXJVFYZNUGGHRG-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-5,9-diol 430.71 5318414 BXGC0000839 Angeolide C24H28O4 DZMFTLLDUYBHLI-JAIQZWGSSA-N CCC\C=C1/OC(=O)C2=CC3CCC12C1(OC(=O)C2=C1CCC=C2)C3CCC InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11- (2'Z)-2'-butylidene-8'-propyl-6,7-dihydro-3H-3'-oxaspiro[2-benzofuran-1,9'-tricyclo[5.2.2.01,?]undecan]-5'-ene-3,4'-dione 380.48 5843505 BXGC0000840 Neogitogenin C27H44O4 FWCXELAAYFYCSR-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15',16'-diol 432.64 287688 BXGC0000841 Sarsasapogenin C27H44O3 GMBQZIIUCVWOCD-WWASVFFGSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16'-ol 416.65 92095 50442865 CHEMBL1171146 BXGC0000842 Isohumulone A C21H30O5 QARXXMMQVDCYGZ-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(O)(C(CC=C(C)C)C1=O)C(=O)CC=C(C)C InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one 362.46 93090 BXGC0000843 3-Methylbutanoic acid C5H10O2 GWYFCOCPABKNJV-UHFFFAOYSA-N CC(C)CC(O)=O InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) 3-methylbutanoic acid 102.13 10430 DB03750 IVA CHEMBL568737 BXGC0000844 Methyl 3-methylbutanoate C6H12O2 OQAGVSWESNCJJT-UHFFFAOYSA-N COC(=O)CC(C)C InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 methyl 3-methylbutanoate 116.16 11160 BXGC0000845 Ethyl isovalerate C7H14O2 PPXUHEORWJQRHJ-UHFFFAOYSA-N CCOC(=O)CC(C)C InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 ethyl 3-methylbutanoate 130.18 7945 CHEMBL3183097 BXGC0000846 Isopentyl isopentanoate C10H20O2 XINCECQTMHSORG-UHFFFAOYSA-N CC(C)CCOC(=O)CC(C)C InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 3-methylbutyl 3-methylbutanoate 172.26 12613 CHEMBL3189076 BXGC0000847 Jasmolone C11H16O2 SVRKACAGHUZSGU-SNAWJCMRSA-N CC\C=C\CC1=C(C)C(O)CC1=O InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4+ 4-hydroxy-3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one 180.24 5374699 BXGC0000848 Lupulone C26H38O4 WYJNATSMJAUNMZ-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)C1=O InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19-20,30H,10,13-15H2,1-8H3 5-hydroxy-2,6,6-tris(3-methylbut-2-en-1-yl)-4-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione 414.58 51397980 BXGC0000849 Hydroxycitronellol C10H22O2 FPCCDPXRNNVUOM-UHFFFAOYSA-N CC(CCO)CCCC(C)(C)O InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3 3,7-dimethyloctane-1,7-diol 174.28 249494 CHEMBL3187980 BXGC0000850 Ginkgolide M C20H24O10 KDKROYXEHCYLJQ-UHFFFAOYSA-N CC1C2C(OC1=O)C(O)C13C4OC(=O)C21OC1OC(=O)C(O)C31C(C4O)C(C)(C)C InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3 8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,?.0?,11.013,1?]nonadecane-5,15,18-trione 424.4 12310208 BXGC0000851 Isohumulinone A C21H30O6 WDCHYVUCXSBTMH-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C2(O)C3(O)CC(=C(C)C)C(C)(C)C3CC2(O)C1=O InChI=1S/C21H30O6/c1-10(2)7-13(22)15-16(23)20(26)9-14-18(5,6)12(11(3)4)8-19(14,25)21(20,27)17(15)24/h10,14,24-27H,7-9H2,1-6H3 1,2,3,6-tetrahydroxy-9,9-dimethyl-4-(3-methylbutanoyl)-10-(propan-2-ylidene)tricyclo[6.3.0.02,?]undec-3-en-5-one 378.46 BXGC0000852 Asparagoside A C33H54O8 ZNEIIZNXGCIAAL-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3 2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxane-3,4,5-triol 578.78 3390254 BXGC0000853 Gitonin C50H82O23 AULWDENWMBJIIQ-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-6 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)ox 1051.17 496676 BXGC0000854 Neotigogenin C27H44O3 GMBQZIIUCVWOCD-PUHUBZITSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16'-ol 416.64 12304433 CHEMBL3808706 BXGC0000855 Uttronin A C50H82O22 BJNQXJIQCPPOHN-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-4 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4 1035.17 496773 BXGC0000856 Smilagenin C27H44O3 GMBQZIIUCVWOCD-UQHLGXRBSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16'-ol 416.64 91439 BXGC0000857 Melongoside P C51H86O23 CEWQEUNTBORADC-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)6 2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)o 1067.21 131750951 BXGC0000858 Asparagoside H C56H94O28 SXCDJKBVZMMBQG-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C56H94O28/c1-21(19-74-49-42(69)38(65)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-53-45(72)48(83-51-43(70)39(66)37(64)31(16-58)78-51)47(33(18-60)80-53)82-52-44(71)40(67)46(32(17-59)7 2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]o 1215.33 3042723 BXGC0000859 Neogrifolin C22H32O2 JWDIUXFSIWOGDP-VZRGJMDUSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(O)C=C1C InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)14-20(23)15-22(21)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol 328.49 9874426 BXGC0000860 Amasterol C28H44O2 VRCVXRWYXYWACO-UHFFFAOYSA-N CC(C)C(=C)CCC(C)(O)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H44O2/c1-18(2)19(3)11-16-28(6,30)25-10-9-23-22-8-7-20-17-21(29)12-14-26(20,4)24(22)13-15-27(23,25)5/h7-8,18,21,23-25,29-30H,3,9-17H2,1-2,4-6H3 14-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-7,9-dien-5-ol 412.65 74951786 BXGC0000861 Ostreasterol C28H46O INDVLXYUCBVVKW-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3 (1S,2R,5S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 398.66 314582 BXGC0000862 Taraxacoside C18H22O10 ZNBBYALXAQXHJE-UHFFFAOYSA-N OCC1OC(OC2COC(=O)C2)C(O)C(O)C1OC(=O)CC1=CC=C(O)C=C1 InChI=1S/C18H22O10/c19-7-12-17(28-14(22)5-9-1-3-10(20)4-2-9)15(23)16(24)18(27-12)26-11-6-13(21)25-8-11/h1-4,11-12,15-20,23-24H,5-8H2 4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-oxooxolan-3-yl)oxy]oxan-3-yl 2-(4-hydroxyphenyl)acetate 398.36 131750952 BXGC0000863 Boviquinone 4 C26H36O4 FXIRKSMTDSBFCE-YKBIRWAZSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C=C(O)C1=O InChI=1S/C26H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-22-25(29)23(27)17-24(28)26(22)30/h9,11,13,15,17,27,30H,6-8,10,12,14,16H2,1-5H3/b19-11+,20-13+,21-15+ 2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione 412.56 15379535 BXGC0000864 1H-Indole-3-acetonitrile C10H8N2 DMCPFOBLJMLSNX-UHFFFAOYSA-N N#CCC1=CNC2=C1C=CC=C2 InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 2-(1H-indol-3-yl)acetonitrile 156.18 351795 3BO 50350241 CHEMBL1812654 BXGC0000865 Ethyl propionate C5H10O2 FKRCODPIKNYEAC-UHFFFAOYSA-N CCOC(=O)CC InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3 ethyl propanoate 102.13 7749 CA1 CHEMBL44115 BXGC0000866 Propyl propionate C6H12O2 MCSINKKTEDDPNK-UHFFFAOYSA-N CCCOC(=O)CC InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3 propyl propanoate 116.16 7803 CHEMBL3185284 BXGC0000867 1,1-Dimethoxyethane C4H10O2 SPEUIVXLLWOEMJ-UHFFFAOYSA-N COC(C)OC InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 1,1-dimethoxyethane 90.12 10795 CHEMBL3183607 BXGC0000868 Benzyl propionate C10H12O2 VHOMAPWVLKRQAZ-UHFFFAOYSA-N CCC(=O)OCC1=CC=CC=C1 InChI=1S/C10H12O2/c1-2-10(11)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 benzyl propanoate 164.2 31219 CHEMBL3185609 BXGC0000869 2-Hydroxy-2-methylbutanedioic acid C5H8O5 XFTRTWQBIOMVPK-UHFFFAOYSA-N CC(O)(CC(O)=O)C(O)=O InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) 2-hydroxy-2-methylbutanedioic acid 148.11 1081 BXGC0000870 Cohulupone C19H26O4 HMEGPOIWNGKXBR-UHFFFAOYSA-N CC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O InChI=1S/C19H26O4/c1-11(2)7-9-19(10-8-12(3)4)17(22)14(15(20)13(5)6)16(21)18(19)23/h7-8,13-14H,9-10H2,1-6H3 3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)cyclopentane-1,2,4-trione 318.41 550598 BXGC0000871 Colupulone C25H36O4 FJDKDBGVEXNOEZ-UHFFFAOYSA-N CC(C)C(=O)C1C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,20,28H,10,13-14H2,1-8H3 5-hydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione 400.55 57965774 BXGC0000872 Australigenin C27H42O4 XLHFBXMTUNORSV-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(O)CC(O)C5(C)C4CCC23C)OC11CCC(=C)CO1 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3 7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-14',16'-diol 430.62 4483037 BXGC0000873 Dimoracin C38H32O8 GKHRLTCUMXVTAV-UHFFFAOYSA-N CC1=CC2C(C(OC3=CC(=CC(O)=C23)C2=CC3=C(O2)C=C(O)C=C3)C2=C(O)C=C(C=C2O)C2=CC3=C(O2)C=C(O)C=C3)C(C)(C)C1 InChI=1S/C38H32O8/c1-18-8-25-34-26(41)11-22(30-13-20-5-7-24(40)16-32(20)45-30)14-33(34)46-37(36(25)38(2,3)17-18)35-27(42)9-21(10-28(35)43)29-12-19-4-6-23(39)15-31(19)44-29/h4-16,25,36-37,39-43H,17H2,1-3H3 5-(6-hydroxy-1-benzofuran-2-yl)-2-[1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-6-yl]benzene-1,3-diol 616.66 131750953 BXGC0000874 Chalcomoracin C39H36O9 SEHVRKPXIDOTRX-UHFFFAOYSA-N CC(C)=CCC1=C(O)C(=CC=C1O)C(=O)C1C(CC(C)=CC1C1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1 InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol 648.7 434768 BXGC0000875 (S)-3-Octanol C8H18O NMRPBPVERJPACX-UHFFFAOYSA-N CCCCCC(O)CC InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3 octan-3-ol 130.23 11527 CHEMBL487998 BXGC0000876 Albafuran A C24H26O4 KGOOVUKZICPAIZ-FRKPEAEDSA-N CC(C)=CCC\C(C)=C\CC1=C(C=C(O)C=C1O)C1=CC2=C(O1)C=C(O)C=C2 InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+ 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol 378.46 5281297 50303002 CHEMBL564896 BXGC0000877 Albafuran B C24H26O4 ODASNNUHHLRPEL-FRKPEAEDSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2 InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+ 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol 378.46 14237687 BXGC0000878 Albafuran C C34H28O9 SEUPIEHHWMMMQG-UHFFFAOYSA-N CC1=CC(C(C(C1)C1=C(O)C=C(O)C=C1)C(=O)C1=CC=C(O)C=C1O)C1=C(O)C=C2OC(=CC2=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C34H28O9/c1-16-6-26(23-4-2-19(35)13-28(23)39)33(34(42)24-5-3-20(36)14-29(24)40)27(7-16)25-10-18-11-31(43-32(18)15-30(25)41)17-8-21(37)12-22(38)9-17/h2-5,7-15,26-27,33,35-41H,6H2,1H3 4-[6-(2,4-dihydroxybenzoyl)-5-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-3-methylcyclohex-3-en-1-yl]benzene-1,3-diol 580.58 72549442 BXGC0000879 Albanin F C40H36O11 APPXYONGBIXGRO-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=C(C3C=C(C)CC(C3C(=O)C3=C(O)C=C(O)C=C3)C3=C(O)C=C(O)C=C3)C(O)=CC(O)=C2C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3 8-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 692.71 5830135 BXGC0000880 Albanin G C45H44O11 DKBPTKFKCCNXNH-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C3OC(=C(CC=C(C)C)C(=O)C3=C(O)C=C2O)C2=C(O)C=C(O)C=C2)C2=C(O)C=C(O)C=C2)=C1O InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3 8-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 760.82 6138419 BXGC0000881 (3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol C28H48O UIPYFONRKZTOIY-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2=C3CCC4C(C)C(O)CCC4(C)C3CCC12C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-23,25-26,29H,7-17H2,1-6H3 2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-10-en-5-ol 400.68 43866 BXGC0000882 25-Methyl-24-methylenecholesterol C29H48O QXDHYSHOINNEAZ-UHFFFAOYSA-N CC(CCC(=C)C(C)(C)C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3 14-(6,6-dimethyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 412.69 13889669 BXGC0000883 4,14-Dimethylergosta-8,25-dien-3-ol C30H50O ZNGUCFLTOCTQKJ-UHFFFAOYSA-N CC(CCC(C)C(C)=C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h20-24,27,31H,1,9-18H2,2-8H3 14-(5,6-dimethylhept-6-en-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 85883644 BXGC0000884 Biflorin C16H18O9 XTZWWMZDVUKEDJ-UHFFFAOYSA-N CC1=CC(=O)C2=C(O1)C=C(O)C(C1OC(CO)C(O)C(O)C1O)=C2O InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3 5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 354.31 5087647 BXGC0000885 Wampetin C21H18O6 XVVBVBKVMMNZHB-XGICHPGQSA-N C\C(CC1OC(=O)C(C)=C1)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C21H18O6/c1-12(9-16-10-13(2)21(23)26-16)5-7-25-20-18-15(6-8-24-18)11-14-3-4-17(22)27-19(14)20/h3-6,8,10-11,16H,7,9H2,1-2H3/b12-5- 3-methyl-5-[(2Z)-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)but-2-en-1-yl]-2,5-dihydrofuran-2-one 366.36 5375648 BXGC0000886 Carissanol C20H24O7 LHQJDCXEZZAFKD-UHFFFAOYSA-N COC1=C(O)C=CC(CC2COC(O)C2(O)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3 3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolane-2,3-diol 376.4 340931 BXGC0000887 5-(2,3-Dihydroxy-3-methylbutyl)-4-(3,4-epoxy-4-methylpentanoyl)-3,4-dihydroxy-2-isopentanoyl-2-cyclopenten-1-one C21H32O8 ZBRPCUWVJNPMIY-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(O)(C(CC(O)C(C)(C)O)C1=O)C(=O)CC1OC1(C)C InChI=1S/C21H32O8/c1-10(2)7-12(22)16-17(25)11(8-13(23)19(3,4)27)21(28,18(16)26)14(24)9-15-20(5,6)29-15/h10-11,13,15,23,26-28H,7-9H2,1-6H3 5-(2,3-dihydroxy-3-methylbutyl)-4-[2-(3,3-dimethyloxiran-2-yl)acetyl]-3,4-dihydroxy-2-(3-methylbutanoyl)cyclopent-2-en-1-one 412.47 131750954 BXGC0000888 Diosbulbinoside D C25H30O11 KXNADXBKEHOTDP-UHFFFAOYSA-N CC12CC(OC(=O)C1CC(OC1OC(CO)C(O)C(O)C1O)=C1C3CC(CC21)OC3=O)C1=COC=C1 InChI=1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3 8-(furan-3-yl)-10-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,14-dioxatetracyclo[11.2.1.02,11.0?,1?]hexadec-2-ene-6,15-dione 506.5 75310501 BXGC0000889 Pubescenol C28H42O6 DGMHVWLIESGCSH-UHFFFAOYSA-N CC(C1CCC2C3C(O)CC4C(O)CCC(=O)C4(C)C3CCC12C)C1CC2(C)OC2(C)C(=O)O1 InChI=1S/C28H42O6/c1-14(21-13-26(3)28(5,34-26)24(32)33-21)15-6-7-16-23-17(10-11-25(15,16)2)27(4)18(12-20(23)30)19(29)8-9-22(27)31/h14-21,23,29-30H,6-13H2,1-5H3 4-(1-{6,9-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}ethyl)-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one 474.63 131750955 BXGC0000890 Shikimic acid 3-phosphate C7H11O8P QYOJSKGCWNAKGW-PBXRRBTRSA-N O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1 (3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid 254.13 121947 DB04328 S3P 100283 CHEMBL95193 BXGC0000891 Gibberellin A84 C19H24O5 QFNOXIVRVOZOPN-XFEHBKOQSA-N [H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](C[C@H](O)[C@@]3([H])[C@]11CCC[C@]2(C)C(=O)O1)C(=C)C4 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)6-11(20)13(18)19-5-3-4-17(2,16(23)24-19)14(19)12(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,14-,17-,18-,19-/m1/s1 (1S,2S,3S,5S,8R,9S,10R,11S)-3-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 332.39 101618977 BXGC0000892 Dihydrozeatin C10H15N5O XXFACTAYGKKOQB-UHFFFAOYSA-N CC(CO)CCNC1=NC=NC2=C1NC=N2 InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15) (2S)-2-methyl-4-[(7H-purin-6-yl)amino]butan-1-ol 221.26 32021 BXGC0000893 2-Methylthio-N6-(delta2-isopentenyl)adenosine C16H23N5O4S VZQXUWKZDSEQRR-SDBHATRESA-N CSC1=NC(NCC=C(C)C)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolane-3,4-diol 381.45 161337 BXGC0000894 2-Methylthioribosyl-trans-zeatin C14H14ClN3O2S SZRPDCCEHVWOJX-UHFFFAOYSA-N CC1=C(C)C(NC2=CC(Cl)=NC(SCC(O)=O)=N2)=CC=C1 InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18) 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)acetic acid 323.8 5694 WY1 24566 CHEMBL295416 BXGC0000895 5-Hydroxyindole-3-acetic acid C10H9NO3 DUUGKQCEGZLZNO-UHFFFAOYSA-N OC(=O)CC1=CNC2=CC=C(O)C=C12 InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) 2-(5-hydroxy-1H-indol-3-yl)acetic acid 191.18 1826 HID CHEMBL395915 BXGC0000896 Indole-3-butyric acid C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N OC(=O)CCCC1=CNC2=C1C=CC=C2 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 4-(1H-indol-3-yl)butanoic acid 203.24 8617 DB02740 3IB 50129081 CHEMBL582878 BXGC0000897 alpha-N-Carbomethoxyacetyl-4-chloro-D-tryptophan C15H15ClN2O5 ITVFBZXHWIFZDX-LLVKDONJSA-N COC(=O)CC(=O)N[C@H](CC1=CNC2=CC=CC(Cl)=C12)C(O)=O InChI=1S/C15H15ClN2O5/c1-23-13(20)6-12(19)18-11(15(21)22)5-8-7-17-10-4-2-3-9(16)14(8)10/h2-4,7,11,17H,5-6H2,1H3,(H,18,19)(H,21,22)/t11-/m1/s1 (2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-methoxy-3-oxopropanamido)propanoic acid 338.74 BXGC0000898 alpha-N-Carboethoxyacetyl-4-chloro-D-tryptophan C16H17ClN2O5 DWVLUSJVGYOTDB-GFCCVEGCSA-N CCOC(=O)CC(=O)N[C@H](CC1=CNC2=CC=CC(Cl)=C12)C(O)=O InChI=1S/C16H17ClN2O5/c1-2-24-14(21)7-13(20)19-12(16(22)23)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,2,6-7H2,1H3,(H,19,20)(H,22,23)/t12-/m1/s1 (2R)-3-(4-chloro-1H-indol-3-yl)-2-(3-ethoxy-3-oxopropanamido)propanoic acid 352.77 BXGC0000899 2-Phosphoglycerate C3H7O7P GXIURPTVHJPJLF-UWTATZPHSA-N OC[C@@H](OP(O)(O)=O)C(O)=O InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 (2R)-3-hydroxy-2-(phosphonooxy)propanoic acid 186.06 439278 DB01709 2PG BXGC0000900 4-O-(Indole-3-acetyl)-D-glucopyranose C16H19NO7 HHDMMUWDSFASNB-JZYAIQKZSA-N OC[C@H]1O[C@@H](OC(=O)CC2=CNC3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-(1H-indol-3-yl)acetate 337.32 440255 BXGC0000901 5-Hydroxyglucobrassicin C16H20N2O10S2 SNGNIBNFTIUEHD-PIAXYHQTSA-N OC[C@H]1O[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CNC3=CC=C(O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C16H20N2O10S2/c19-6-11-13(21)14(22)15(23)16(27-11)29-12(18-28-30(24,25)26)3-7-5-17-10-2-1-8(20)4-9(7)10/h1-2,4-5,11,13-17,19-23H,3,6H2,(H,24,25,26)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 {[(Z)-[2-(5-hydroxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 464.47 BXGC0000902 5-Methoxyglucobrassicin C17H22N2O10S2 VGSOGNUJYYDTSG-QEERMAAGSA-N OC[C@H]1O[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CNC3=CC=C(OC)C=C23)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13-/t12-,14-,15+,16-,17+/m1/s1 {[(Z)-[2-(5-methoxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 478.49 BXGC0000903 (+)-Bottrospicatol C10H16O2 OMWUOSNAHMXNQJ-XVBQNVSMSA-N CC1=C[C@@H]2C[C@@H](C1)O[C@@]2(C)CO InChI=1S/C10H16O2/c1-7-3-8-5-9(4-7)12-10(8,2)6-11/h3,8-9,11H,4-6H2,1-2H3/t8?,9-,10+/m1/s1 [(1S,5S,7R)-3,7-dimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl]methanol 168.23 BXGC0000904 Castasterone C28H48O5 VYUIKSFYFRVQLF-QONPFPPSSA-N [H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,23+,24-,25-,26-,27-,28-/m1/s1 (1S,2R,4R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 464.68 11812633 BXGC0000905 (+/-)-alpha-Thujene C10H16 KQAZVFVOEIRWHN-UHFFFAOYSA-N CC(C)C12CC1C(C)=CC2 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene 136.23 17868 BXGC0000906 3,24-Diepicastasterone C28H48O5 VYUIKSFYFRVQLF-ZTLCDWFCSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,23-,24-,25-,26-,27-,28-/m1/s1 (1S,2R,4R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 464.68 10961603 BXGC0000907 28-Norcastasterone C27H46O5 YNZRNENZMVIPBX-SCLBUMFYSA-N [H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)CC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C InChI=1S/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23+,24+,25+,26+,27+/m0/s1 (1S,2R,4R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 450.65 13982110 BXGC0000908 2-Deoxy-28-homocastasterone C29H50O4 DYENWMUXSKPFLC-DFLWBBLWSA-N [H][C@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18+,19-,20?,21?,22?,23?,24+,26+,27+,28+,29+/m0/s1 (2R,5R,7S,15S)-14-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 462.7 BXGC0000909 2-Deoxy-25-Methyldolichosterone C29H48O4 VWEHHIHNZFXYIU-DFEYTUJKSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)C(=C)C(C)(C)C InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+,28+,29+/m0/s1 (1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 460.69 BXGC0000910 3-epi-2-Deoxy-25-methyldolichosterone C29H48O4 VWEHHIHNZFXYIU-NAJHMEIQSA-N [H][C@]12C[C@@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@@H](O)C(=C)C(C)(C)C InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18-,19?,20?,21?,22?,23+,25+,26-,28+,29+/m0/s1 (2R,5S,7S,15S)-14-[(2S,3R,4S)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 460.69 BXGC0000911 3-epi-6-Deoxocastasterone C28H50O4 VXBLCLVRWCLEOX-PESMJTJASA-N [H][C@@]12CCC3C4CCC([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)C[C@@H](O)[C@H](O)C2 InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23+,24+,25+,26+,27+,28-/m0/s1 (2S,4R,5R,7S,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-4,5-diol 450.69 BXGC0000912 6-Deoxo-28-homo-dolichosterone C29H50O4 GQSRIBUSVVSLSQ-AVVHWGPOSA-N C\C=C(/C(C)C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3CC[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3/b19-7+/t17-,18-,20?,21?,22?,23?,24-,25+,26+,27+,28+,29-/m0/s1 (2S,4R,5S,7S,15S)-14-[(2S,3R,4R,5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-4,5-diol 462.7 BXGC0000913 6-Deoxo-25-methyldolichosterone C29H50O4 LCHQVKGTAJHVHI-DPRYMOCKSA-N [H][C@@]12CCC3C4CCC([C@H](C)[C@@H](O)[C@H](O)C(=C)C(C)(C)C)[C@@]4(C)CCC3[C@@]1(C)C[C@@H](O)[C@@H](O)C2 InChI=1S/C29H50O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16,18-26,30-33H,2,8-15H2,1,3-7H3/t16-,18-,19?,20?,21?,22?,23-,24+,25+,26+,28+,29-/m0/s1 (2S,4R,5S,7S,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-4,5-diol 462.7 BXGC0000914 23-O-beta-D-Glucopyranosyl-25-methyldolichosterone C35H58O10 NLNNWFCVCWSYSK-UOECHDJWSA-N [H][C@]12C[C@H](O)[C@H](O)C[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C(C)(C)C InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3/t16-,18?,19?,20?,21?,22+,24-,25+,26+,27+,28+,29-,30 (2R,4R,5S,7S,15S)-4,5-dihydroxy-14-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 638.83 BXGC0000915 23-O-beta-D-Glucopyranosyl-2-epi-25-methyldolichosterone C35H58O10 NLNNWFCVCWSYSK-FHMJNPSMSA-N [H][C@]12C[C@H](O)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C(C)(C)C InChI=1S/C35H58O10/c1-16(27(40)31(17(2)33(3,4)5)45-32-30(43)29(42)28(41)26(15-36)44-32)19-8-9-20-18-12-23(37)22-13-24(38)25(39)14-35(22,7)21(18)10-11-34(19,20)6/h16,18-22,24-32,36,38-43H,2,8-15H2,1,3-7H3/t16-,18?,19?,20?,21?,22+,24-,25-,26+,27+,28+,29-,30 (2R,4S,5S,7S,15S)-4,5-dihydroxy-14-[(2S,3R,4R)-3-hydroxy-6,6-dimethyl-5-methylidene-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 638.83 BXGC0000916 Methyl epijasmonate C13H20O3 GEWDNTWNSAZUDX-KWKBKKAHSA-N CC\C=C/C[C@H]1[C@@H](CC(=O)OC)CCC1=O InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1 methyl 2-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetate 224.3 6427970 CHEMBL2272534 BXGC0000917 Parasorbic acid C6H8O2 DYNKRGCMLGUEMN-UHFFFAOYSA-N CC1CC=CC(=O)O1 InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3 6-methyl-5,6-dihydro-2H-pyran-2-one 112.13 24869 BXGC0000918 2-Thioxothiazolidine-4-carboxylic acid C5H6O2S2 NLNFPVLIHKVQGW-UHFFFAOYSA-N OC(=O)C1CSC(=S)C1 InChI=1S/C5H6O2S2/c6-5(7)3-1-4(8)9-2-3/h3H,1-2H2,(H,6,7) 5-sulfanylidenethiolane-3-carboxylic acid 162.23 18971349 BXGC0000919 Methyl pheophorbide a C36H36N4O5 GZLVCEWEVFQEQA-OLCCKFCBSA-N CCC1=C(C)\C2=C\C3=N\C(=C/C4=N/C(/C(CCC(=O)OC)C4C)=C4/C(C(=O)OC)C(=O)C5=C(C)\C(=C\C1=N2)N=C45)\C(C)=C3C=C InChI=1S/C36H36N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32H,1,10-12H2,2-8H3/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,33-31- methyl 16-ethenyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.11?,13.11?,1?.02,?]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-carboxylate 604.69 BXGC0000920 OPC-4:0 C14H22O3 LVQJNKFFJNUFNY-OPVGQWETSA-N CC\C=C/C[C@@H]1[C@H](CCCC(O)=O)CCC1=O InChI=1S/C14H22O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h3-4,11-12H,2,5-10H2,1H3,(H,16,17)/b4-3-/t11-,12-/m1/s1 4-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoic acid 238.32 5716900 BXGC0000921 OPC-6:0 C16H26O3 WIJWBOWLVOOYFR-BDSSXFGHSA-N CC\C=C/C[C@@H]1[C@H](CCCCCC(O)=O)CCC1=O InChI=1S/C16H26O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,13-14H,2,4,6-12H2,1H3,(H,18,19)/b5-3-/t13-,14-/m1/s1 6-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoic acid 266.38 5716901 BXGC0000922 (12S,13S)-EOD C18H28O3 YZBZORUZOSCZRN-AAAVIFOBSA-N CC\C=C/C[C@H]1OC1=C\C=C/CCCCCCCC(O)=O InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14+/t16-/m1/s1 (9Z)-11-[(3R)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene]undec-9-enoic acid 292.41 BXGC0000923 13(S)-Hydroperoxylinolenic acid C18H30O4 UYQGVDXDXBAABN-FQSPHKRJSA-N CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1 (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid 310.43 5497123 BXGC0000924 12-oxo-PDA C18H28O3 PMTMAFAPLCGXGK-JMTMCXQRSA-N CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)C=CC1=O InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1 8-[(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoic acid 292.41 5280411 BXGC0000925 3-Oxo-2-(2-entenyl)cyclopentaneoctanoic acid C18H30O3 BZXZFDKIRZBJEP-JMTMCXQRSA-N CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)CCC1=O InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1 8-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoic acid 294.43 5280729 BXGC0000926 5-HETE C20H32O3 KGIJOOYOSFUGPC-JGKLHWIESA-N CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC(O)=O InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid 320.47 5280733 50027525 CHEMBL164813 BXGC0000927 12-HETE C20H32O3 ZNHVWPKMFKADKW-UHFFFAOYSA-N CCCCCC=CCC(O)C=CC=CCC=CCCCC(O)=O InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23) (5E,8Z,10Z,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid 320.47 1413 BXGC0000928 15-HETE C20H32O3 JSFATNQSLKRBCI-UHFFFAOYSA-N CCCCCC(O)C=CC=CCC=CCC=CCCCC(O)=O InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23) 15-hydroxyicosa-5,8,11,13-tetraenoic acid 320.47 1436 BXGC0000929 4-Hydroxy-2E-nonenal C9H16O2 JVJFIQYAHPMBBX-FNORWQNLSA-N CCCCCC(O)\C=C\C=O InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ (2E)-4-hydroxynon-2-enal 156.22 5283344 50242402 CHEMBL454280 BXGC0000930 Ayapin C10H6O4 MLQTZXHZYMNZJE-UHFFFAOYSA-N O=C1OC2=CC3=C(OCO3)C=C2C=C1 InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2 2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one 190.15 3083597 CHEMBL595798 BXGC0000931 (-)-Pinoresinol C26H32O11 QLJNETOQFQXTLI-JKUDBEEXSA-N [H][C@@]12CO[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1 (2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 520.53 11168362 CHEMBL573336 BXGC0000932 (+)-Secoisolariciresinol C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol 362.42 65373 50240914 CHEMBL368347 BXGC0000933 (-)-Arctigenin C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 372.41 64981 50375656 CHEMBL435734 BXGC0000934 (+)-Pinoresinolin C20H22O7 IABRXERCCIPDNL-IAEFTCJHSA-N COC1=CC(O[C@H]2OCC3[C@@H]2COC3C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C20H22O7/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)27-12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13?,14-,19?,20+/m0/s1 4-[(3aR,4R)-4-(4-hydroxy-3-methoxyphenoxy)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol 374.38 BXGC0000935 (-)-Arctiin C27H34O11 XOJVHLIYNSOZOO-SWOBOCGESA-N COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one 534.55 100528 CHEMBL388452 BXGC0000936 2-Hydroxypseudobaptigenin C16H10O6 WMDDXGLVVGBJSO-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1O InChI=1S/C16H10O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-6,17-18H,7H2 7-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one 298.25 23724666 BXGC0000937 (3R)-Sophorol C16H12O6 FAPWSAQOVOBPCP-NSHDSACASA-N [H][C@]1(COC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C2OCOC2=C1 InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1 (3R)-7-hydroxy-3-(6-hydroxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one 300.26 23724668 BXGC0000938 Medioresinol C21H24O7 VJOBNGRIBLNUKN-BMHXQBNDSA-N COC1=CC(=CC=C1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1 4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol 388.41 181681 CHEMBL376507 BXGC0000939 (-)-Olivil C20H24O7 BVHIKUCXNBQDEM-JSNMRZPZSA-N COC1=CC(=CC=C1O)[C@H]1OC[C@](O)(CC2=CC(OC)=C(O)C=C2)[C@@H]1CO InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m1/s1 (3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol 376.4 5273570 BXGC0000940 Lappaol A C30H32O9 PYLYQTVVQXPBIJ-UHFFFAOYSA-N COC1=CC(CC2COC(=O)C2CC2=CC=C(O)C(OC)=C2)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1 InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3 4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 536.57 323894 BXGC0000941 Lappaol C C30H34O10 BWOAMGHNXHLWMX-UHFFFAOYSA-N COC1=CC(CC2C(CC3=CC(OC)=C(O)C(=C3)C(CO)C(O)C3=CC=C(O)C(OC)=C3)COC2=O)=CC=C1O InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3 4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 554.59 323896 BXGC0000942 Phosphoenolpyruvic acid C3H5O6P DTBNBXWJWCWCIK-UHFFFAOYSA-N OC(=O)C(=C)OP(O)(O)=O InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) 2-(phosphonooxy)prop-2-enoic acid 168.04 1005 DB01819 PEP 50366413 CHEMBL1235228 BXGC0000943 (+)-Bornyl diphosphate C10H20O7P2 VZPAJODTZAAANV-KHQFGBGNSA-N CC1(C)[C@@H]2CC[C@]1(C)[C@H](C2)OP(O)(=O)OP(O)(O)=O InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/t7-,8+,10-/m1/s1 {[hydroxy({[(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]oxy})phosphoryl]oxy}phosphonic acid 314.21 3037774 BXGC0000944 (+)-Camphene C10H16 CRPUJAZIXJMDBK-DTWKUNHWSA-N CC1(C)[C@@H]2CC[C@@H](C2)C1=C InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 (1R,4S)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane 136.23 92221 CHEMBL510535 BXGC0000945 (+)-trans-Sabinene hydrate C10H18O KXSDPILWMGFJMM-KXUCPTDWSA-N CC(C)[C@@]12C[C@@H]1[C@@](C)(O)CC2 InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 (1S,2S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol 154.25 11228920 BXGC0000946 (+)-Sabinone C10H14O PBLWMCQDAGOTPV-SCZZXKLOSA-N [H][C@]12C[C@]1(CC(=O)C2=C)C(C)C InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1 (1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one 150.22 439592 BXGC0000947 cis-Sabinene hydrate C10H18O KXSDPILWMGFJMM-OPRDCNLKSA-N CC(C)[C@@]12C[C@@H]1[C@](C)(O)CC2 InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1 (1S,2R,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol 154.25 11744854 BXGC0000948 (+)-trans-Sabinol C10H18O DZVXRFMREAADPP-UPBARMNASA-N CC(C)[C@@]12C[C@H]1C(C)[C@H](O)C2 InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7?,8-,9+,10-/m0/s1 (1S,3R,5S)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol 154.25 20055158 BXGC0000949 (3R)-Linalyl diphosphate C10H20O7P2 UOJPTUWXHXNLDB-JTQLQIEISA-N CC(C)=CCC[C@@](C)(OP(O)(=O)OP(O)(O)=O)C=C InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1 [({[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid 314.21 13856096 BXGC0000950 2-Hydroxycampholonic acid C10H16O4 OBFKTGKIOIHLFK-UHFFFAOYSA-N CC1(C)C(CC(O)=O)CC(=O)C1(C)O InChI=1S/C10H16O4/c1-9(2)6(5-8(12)13)4-7(11)10(9,3)14/h6,14H,4-5H2,1-3H3,(H,12,13) 2-(3-hydroxy-2,2,3-trimethyl-4-oxocyclopentyl)acetic acid 200.23 BXGC0000951 alpha-Campholonic acid C10H16O3 VRCGDJCVKWWRME-UHFFFAOYSA-N CC1C(=O)CC(CC(O)=O)C1(C)C InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13) 2-(2,2,3-trimethyl-4-oxocyclopentyl)acetic acid 184.23 57455196 BXGC0000952 6-Oxocamphor C23H24ClN3O5 DGHHQBMTXTWTJV-BQAIUKQQSA-N Cl.CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC(O)=C(CN(C)C)C1=C3)C2=O InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1 (19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.0?,?.01?,2?]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione hydrochloride 457.91 60699 CHEMBL1607 BXGC0000953 cis-beta-Ocimene C10H16 IHPKGUQCSIINRJ-NTMALXAHSA-N CC(C)=CC\C=C(\C)C=C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8- (3Z)-3,7-dimethylocta-1,3,6-triene 136.23 5320250 BXGC0000954 Geranyl diphosphate C10H20O7P2 GVVPGTZRZFNKDS-JXMROGBWSA-N CC(C)=CCC\C(C)=C\CO[P@@](=O)(O)OP(=O)(O)O InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+ [({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid 314.21 445995 DB02552 GPP CHEMBL41342 BXGC0000955 Isoketocamphoric acid C10H16O5 WLXCRBOZJKAXCC-UHFFFAOYSA-N CC(=O)C(C)(C)C(CC(O)=O)CC(O)=O InChI=1S/C10H16O5/c1-6(11)10(2,3)7(4-8(12)13)5-9(14)15/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15) 3-(2-methyl-3-oxobutan-2-yl)pentanedioic acid 216.23 BXGC0000956 trans-beta-Ocimene C10H16 IHPKGUQCSIINRJ-CSKARUKUSA-N CC(C)=CC\C=C(/C)C=C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ (3E)-3,7-dimethylocta-1,3,6-triene 136.23 5281553 CHEMBL2228374 BXGC0000957 9beta-Pimara-7,15-diene C20H32 VCOVNILQQQZROK-IZBJGVDFSA-N CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](C)(CC3=CC[C@H]12)C=C InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19+,20-/m1/s1 (2S,4aR,4bS,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthrene 272.47 192993 BXGC0000958 ent-Copalyl diphosphate C20H36O7P2 JCAIWDXKLCEQEO-PGHZQYBFSA-N C\C(CC[C@@H]1C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C)=C/COP(O)(=O)OP(O)(O)=O InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m1/s1 [({[(2E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid 450.44 5280897 ECP BXGC0000959 ent-Sandaracopimaradiene C20H32 XDSYKASBVOZOAG-QGZVKYPTSA-N CC1(C)CCC[C@]2(C)[C@H]3CC[C@](C)(C=C)C=C3CC[C@@H]12 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1 (4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene 272.47 443469 BXGC0000960 Stemar-13-ene C20H32 MCRAOCBPZAIHJQ-QBYKVAOYSA-N CC1=C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@]22CC[C@@H]1C2 InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1 (1R,2S,7S,10S,13R)-2,6,6,12-tetramethyltetracyclo[11.2.1.01,1?.02,?]hexadec-11-ene 272.47 15161496 BXGC0000961 syn-Copalyl diphosphate C20H36O7P2 JCAIWDXKLCEQEO-HZEYQZKKSA-N C\C(CC[C@@H]1C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C)=C/COP(O)(=O)OP(O)(O)=O InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18+,20-/m1/s1 [({[(2E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid 450.44 5281991 BXGC0000962 Butin C15H12O5 MJBPUQUGJNAPAZ-AWEZNQCLSA-N OC1=CC2=C(C=C1)C(=O)C[C@H](O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one 272.25 92775 50009647 CHEMBL451168 BXGC0000963 Sakuranetin C16H14O5 DJOJDHGQRNZXQQ-AWEZNQCLSA-N [H][C@]1(CC(=O)C2=C(O1)C=C(OC)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 286.28 73571 DB08517 SAK 50312648 CHEMBL448297 BXGC0000964 6-Methylscutellarein C16H12O6 IHFBPDAQLQOCBX-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one 300.26 5281628 HUL 50049395 CHEMBL293776 BXGC0000965 beta-D-Glucosamine C6H13NO5 MSWZFWKMSRAUBD-QZABAPFNSA-N N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1 (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol 179.17 441477 GCS CHEMBL234432 BXGC0000966 D-Arabitol C5H12O5 HEBKCHPVOIAQTA-UHFFFAOYSA-N OCC(O)C(O)C(O)CO InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 (2R,4R)-pentane-1,2,3,4,5-pentol 152.15 827 CHEMBL1369426 BXGC0000967 2-Carboxyarabinitol 1-phosphate C6H13O10P UJTMIRNFEXKGMS-ZMIZWQJLSA-N OC[C@@H](O)[C@@H](O)[C@](O)(COP(O)(O)=O)C(O)=O InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/t3-,4-,6-/m1/s1 (2R,3R,4R)-2,3,4,5-tetrahydroxy-2-[(phosphonooxy)methyl]pentanoic acid 276.14 129417 BXGC0000968 Glutaric acid C5H8O4 JFCQEDHGNNZCLN-UHFFFAOYSA-N OC(=O)CCCC(O)=O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) pentanedioic acid 132.11 743 DB03553 GUA CHEMBL1162495 BXGC0000969 Glyoxylic acid C2H2O3 HHLFWLYXYJOTON-UHFFFAOYSA-N OC(=O)C=O InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5) 2-oxoacetic acid 74.04 760 DB04343 GLV 19472 CHEMBL1162545 BXGC0000970 Oxalacetic acid C4H4O5 KHPXUQMNIQBQEV-UHFFFAOYSA-N OC(=O)CC(=O)C(O)=O InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9) 2-oxobutanedioic acid 132.07 970 23230 CHEMBL1794791 BXGC0000971 Hentriacontane C31H64 IUJAMGNYPWYUPM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 hentriacontane 436.84 12410 CHEMBL257490 BXGC0000972 Hentriacontane-14,16-dione C31H60O2 LZBJUTTUMRSJBP-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3 hentriacontane-14,16-dione 464.81 441489 BXGC0000973 Hexacosan-1-ol C26H54O IRHTZOCLLONTOC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3 hexacosan-1-ol 382.71 68171 BXGC0000974 Triacontan-1-ol C30H62O REZQBEBOWJAQKS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3 triacontan-1-ol 438.81 68972 CHEMBL1079147 BXGC0000975 Tritriacontane C33H68 SUJUOAZFECLBOA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3 tritriacontane 464.89 12411 BXGC0000976 Dehydrosafynol C13H10O2 CZFQZIRMRQWYEB-YWVDXFKGSA-N C\C=C\C#CC#CC#CC#C[C@@H](O)CO InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1 (2R,11E)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol 198.22 5281147 BXGC0000977 Eutypine C12H10O2 SFCYVTIQMNZUCZ-UHFFFAOYSA-N CC(=C)C#CC1=CC(C=O)=CC=C1O InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3 4-hydroxy-3-(3-methylbut-3-en-1-yn-1-yl)benzaldehyde 186.21 129326 CHEMBL501128 BXGC0000978 (Z)-3,5-Hexadienyl butyrate C10H16O2 USOPMHKCANPDTP-WAYWQWQTSA-N CCCC(=O)OCC\C=C/C=C InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5- (3Z)-hexa-3,5-dien-1-yl butanoate 168.23 5281165 BXGC0000979 Pinolidoxin C18H26O6 TXPRZPDVUZCNLB-YECGNMMBSA-N CCCC1OC(=O)C(CC\C=C\C(O)C1O)OC(=O)\C=C\C=C\C InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+ 8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-3-yl (2E,4E)-hexa-2,4-dienoate 338.4 5281169 BXGC0000980 12-Hydroxyjasmonic acid glucoside C18H28O9 JFDNMLUPLXZXGV-RKAGECJXSA-N OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC(O)=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1 2-[(1R,2R)-3-oxo-2-[(2Z)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl]acetic acid 388.41 5281204 BXGC0000981 L-Homoarginine C7H16N4O2 QUOGESRFPZDMMT-UHFFFAOYSA-N NC(CCCCN=C(N)N)C(O)=O InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11) (2S)-2-amino-6-carbamimidamidohexanoic acid 188.23 3626 BXGC0000982 L-Homocysteine C4H9NO2S FFFHZYDWPBMWHY-UHFFFAOYSA-N NC(CCS)C(O)=O InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) 2-amino-4-sulfanylbutanoic acid 135.19 778 86202 CHEMBL310604 BXGC0000983 (+)-gamma-Hydroxy-L-homoarginine C7H16N4O3 UFBPWFODSIJGPL-AKGZTFGVSA-N N[C@@H](CC(O)CCN=C(N)N)C(O)=O InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4?,5-/m0/s1 (2S)-2-amino-6-[(diaminomethylidene)amino]-4-hydroxyhexanoic acid 204.23 193331 BXGC0000984 Cadaverine C5H16N2 VHRGRCVQAFMJIZ-UHFFFAOYSA-P [NH3+]CCCCC[NH3+] InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 pentane-1,5-diamine 104.19 3718401 BXGC0000985 Putrescine C4H12N2 KIDHWZJUCRJVML-UHFFFAOYSA-N NCCCCN InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 butane-1,4-diamine 88.15 1045 DB01917 PUT 50009385 CHEMBL46257 BXGC0000986 Glucolepidiin C9H17NO9S2 ZPFWVYNZDHOONR-GXHGQEQLSA-N CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/t4-,6-,7+,8-,9+/m1/s1 {[(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid 347.36 656547 BXGC0000987 Glucoputranjivin C10H18NO9S2 WGIQZGDVCQDPTG-GBMPTNJUSA-M CC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1 (2-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino sulfate 360.38 441523 BXGC0000988 3' 5'-cyclic AMP C10H12N5O6P IVOMOUWHDPKRLL-KQYNXXCUSA-N NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 (4aR,6R,7R,7aS)-6-(6-amino-9H-purin-9-yl)-2,7-dihydroxy-hexahydro-2?f?-furo[3,2-d][1,3,2]dioxaphosphinin-2-one 329.21 6076 DB02527 CMP 50384264 CHEMBL316966 BXGC0000989 Glutathione C10H17N3O6S RWSXRVCMGQZWBV-WDSKDSINSA-N N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid 307.32 124886 DB00143 GSH 50422268 CHEMBL1543 BXGC0000990 Phaseolotoxin C14H33N10O7PS YHZJJCDLDGYDKK-GUBZILKMSA-N C[C@H](NC(=O)[C@@H](N)CCCNP(N)(=N)NS(O)(=O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O InChI=1S/C14H33N10O7PS/c1-8(11(25)23-10(13(27)28)5-3-6-20-14(16)17)22-12(26)9(15)4-2-7-21-32(18,19)24-33(29,30)31/h8-10H,2-7,15H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H4,16,17,20)(H,29,30,31)(H5,18,19,21,24)/t8-,9-,10-/m0/s1 (2S)-2-[(2S)-2-[(2S)-2-amino-5-{[amino(imino)(sulfoamino)-?f?-phosphanyl]amino}pentanamido]propanamido]-5-[(diaminomethylidene)amino]pentanoic acid 516.51 5462396 BXGC0000991 Cucumopine C11H13N3O6 XGCZNSAJOHDWQS-KGFZYKRKSA-N [H][C@]1(CC2=C(NC=N2)[C@](CCC(O)=O)(N1)C(O)=O)C(O)=O InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1 (4S,6S)-4-(2-carboxyethyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4,6-dicarboxylic acid 283.24 441561 BXGC0000992 Dimboa glucoside C15H19NO10 WTGXAWKVZMQEDA-XFWGRBSCSA-N COC1=CC=C2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2=C1 InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 (2R)-4-hydroxy-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 373.31 441563 CHEMBL519905 BXGC0000993 Glaucine C21H25NO4 RUZIUYOSRDWYQF-UHFFFAOYSA-N COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(C2)N(C)CC3 InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3 4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(16),2(7),3,5,13(17),14-hexaene 355.43 10145 35523 CHEMBL36536 BXGC0000994 Liriodenine C17H9NO3 MUMCCPUVOAUBAN-UHFFFAOYSA-N O=C1C2=C(C=CC=C2)C2=C3C(C=CN=C13)=CC1=C2OCO1 InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2 3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one 275.26 10144 50202301 CHEMBL37736 BXGC0000995 Xylopine C18H17NO3 RFWCCZDSXIZJMF-CQSZACIVSA-N COC1=CC=C2C(C[C@H]3NCCC4=CC5=C(OCO5)C2=C34)=C1 InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1 (12R)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,14,16,18-hexaene 295.33 160503 CHEMBL452201 BXGC0000996 Lycopsamine C15H25NO5 SFVVQRJOGUKCEG-ZGFBFQLVSA-N [H][C@@](C)(O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@]([H])(O)[C@@]12[H] InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1 [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 299.36 107938 BXGC0000997 2,8-Dihydroxy-3,4,7-trimethoxy-dibenzofuran C15H14O6 BUJOWQKLLDUNTC-UHFFFAOYSA-N COC1=C(O)C=C2C(OC3=C(OC)C(OC)=C(O)C=C23)=C1 InChI=1S/C15H14O6/c1-18-12-6-11-7(4-9(12)16)8-5-10(17)14(19-2)15(20-3)13(8)21-11/h4-6,16-17H,1-3H3 5,6,11-trimethoxy-8-oxatricyclo[7.4.0.02,?]trideca-1(13),2,4,6,9,11-hexaene-4,12-diol 290.27 441782 BXGC0000998 Alloimperatorin C16H14O4 KDXVVZMYSLWJMA-UHFFFAOYSA-N CC(C)=CCC1=C2C=COC2=C(O)C2=C1C=CC(=O)O2 InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3 9-hydroxy-4-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g]chromen-7-one 270.28 69502 BXGC0000999 Peucedanin C15H14O4 YQBNJPACAUPNLV-UHFFFAOYSA-N COC1=C(OC2=CC3=C(C=CC(=O)O3)C=C12)C(C)C InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3 3-methoxy-2-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one 258.27 8616 CHEMBL1410943 BXGC0001000 4,8,5'-Trimethylpsoralen C14H12O3 FMHHVULEAZTJMA-UHFFFAOYSA-N CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1 InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one 228.24 5585 CHEMBL1475 BXGC0001001 Anhydroglycinol C15H10O4 WYIDBNAGSMCMET-UHFFFAOYSA-N OC1=CC=C2C3=C(OC2=C1)C1=CC=C(O)C=C1OC3 InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2 8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2,4,6,11,13,15-heptaene-5,14-diol 254.24 442667 BXGC0001002 1,2-Benzenediol C6H6O2 YCIMNLLNPGFGHC-UHFFFAOYSA-N OC1=CC=CC=C1O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H benzene-1,2-diol 110.11 289 DB02232 CAQ 26188 CHEMBL280998 BXGC0001003 Coniferyl aldehyde C10H10O3 DKZBBWMURDFHNE-NSCUHMNNSA-N [H]\C(C=O)=C(\[H])C1=CC(OC)=C(O)C=C1 InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal 178.18 5280536 CIY 50211193 CHEMBL242529 BXGC0001004 1,5-Dicaffeoylquinic acid C25H24O12 YDDUMTOHNYZQPO-RVXRWRFUSA-N O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 (1R,3R,4S,5R)-1,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid 516.45 5281769 CHEMBL487258 BXGC0001005 Sinapaldehyde C11H12O4 CDICDSOGTRCHMG-ONEGZZNKSA-N COC1=CC(\C=C\C=O)=CC(OC)=C1O InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal 208.21 5280802 SNY CHEMBL225067 BXGC0001006 Aucuparin C14H14O3 KCKBEANTNJGRCV-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1=CC=CC=C1 InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3 2,6-dimethoxy-4-phenylphenol 230.26 442508 CHEMBL1079777 BXGC0001007 Lapachenole C16H16O2 BFGQXXNDFKWDMA-UHFFFAOYSA-N COC1=C2C=CC=CC2=C2OC(C)(C)C=CC2=C1 InChI=1S/C16H16O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-10H,1-3H3 6-methoxy-2,2-dimethyl-2H-benzo[h]chromene 240.3 174859 CHEMBL461774 BXGC0001008 (+)-Rotundifolone C10H14O2 AKASWINDKIEEBO-ZJUUUORDSA-N CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1 (1S,6S)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one 166.22 442497 BXGC0001009 Verbenalin C17H24O10 HLXRWTJXGMHOFN-XJSNKYLASA-N COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12 InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate 388.37 73467 CHEMBL1080178 BXGC0001010 alpha-Copaene C15H24 VLXDPFLIRFYIME-XIQJJJERSA-N [H][C@@]12C3C(C)=CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1 (1S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.02,?]dec-3-ene 204.36 70678558 BXGC0001011 (S)-(+)-Curcumene C13H18 HAJCPKILGSUXNO-LBPRGKRZSA-N C[C@@H](CCC=C)C1=CC=C(C)C=C1 InChI=1S/C13H18/c1-4-5-6-12(3)13-9-7-11(2)8-10-13/h4,7-10,12H,1,5-6H2,2-3H3/t12-/m0/s1 1-[(2S)-hex-5-en-2-yl]-4-methylbenzene 174.28 BXGC0001012 Ipomoeamarone C15H22O3 WOFDWNOSFDVCDF-UHFFFAOYSA-N CC(C)CC(=O)CC1(C)CCC(O1)C1=COC=C1 InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3 1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one 250.34 99899 BXGC0001013 alpha-Ylangene C15H24 VLXDPFLIRFYIME-ZVQPBLDFSA-N [H][C@]12C3C(C)=CC[C@@]1([H])[C@]3(C)CC[C@H]2C(C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13+,14?,15-/m0/s1 (1S,6R,7R,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.02,?]dec-3-ene 204.35 BXGC0001014 Arctiopicrin C19H26O6 VOOFFTMORIBISQ-UMRVURNHSA-N CC(CO)C(=O)O[C@H]1C\C(C)=C\CC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12 InChI=1S/C19H26O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,12,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b11-5+,14-8-/t12?,15-,16+,17+/m0/s1 (3aR,4S,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 3-hydroxy-2-methylpropanoate 350.41 5281423 BXGC0001015 8-Deoxylactucin C15H16O4 NIYXMGSLECQTQT-RYQGGHCKSA-N [H]C1CC(C)=C2C(=O)C=C(CO)[C@]2([H])[C@H]2OC(=O)C(=C)C12 InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10?,13-,14-/m0/s1 (9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 260.29 BXGC0001016 Geranylgeraniol C20H34O OJISWRZIEWCUBN-QIRCYJPOSA-N [H]\C(CO)=C(\C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+ (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol 290.48 5281365 CHEMBL478589 BXGC0001017 Oryzalexin A C20H30O2 QOWLIQGNZBOQNG-JECYIRHJSA-N CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12 InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 (2R,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one 302.45 158755 BXGC0001018 Theasaponin C59H92O27 BWPGKXYWPBQBPV-MWQJAWBESA-N [H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(C)=O)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50)42(41(73)43(83-53)48(74)7 (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-y 1233.36 11953922 BXGC0001019 Officinalisnin I C45H76O19 SORUXVRKWOHYEO-YGNOLRTQSA-N C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?] 921.08 441889 BXGC0001020 Betulinic acid C30H48O3 QGJZLNKBHJESQX-UHFFFAOYSA-N CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12)C(O)=O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33) (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid 456.7 2371 BXGC0001021 beta-Carotene 5,6-epoxide C40H56O RVCRIPILOFSMFG-WWSVUWEKSA-N [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C12OC1(C)CCCC2(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+ 2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane 552.89 5281231 BXGC0001022 Lactucaxanthin C40H56O2 BIPAHAFBQLWRMC-SUOWZELTSA-N C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-38,41-42H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-,3 (1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol 568.89 5281242 BXGC0001023 7,4'-Dihydroxyflavone C15H10O4 LCAWNFIFMLXZPQ-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H 7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 254.24 5282073 50077323 CHEMBL294878 BXGC0001024 Cirsimaritin C17H14O6 ZIIAJIWLQUVGHB-UHFFFAOYSA-N COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one 314.29 188323 50049394 CHEMBL348436 BXGC0001025 Tetramethoxyluteolin C19H18O6 CLXVBVLQKLQNRQ-UHFFFAOYSA-N COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(OC)C(OC)=C2)C(OC)=C1 InChI=1S/C19H18O6/c1-21-12-8-17(24-4)19-13(20)10-15(25-18(19)9-12)11-5-6-14(22-2)16(7-11)23-3/h5-10H,1-4H3 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4H-chromen-4-one 342.34 631170 CHEMBL327340 BXGC0001026 Eupatorin C18H16O7 KLAOKWJLUQKWIF-UHFFFAOYSA-N COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one 344.32 97214 50344054 CHEMBL487402 BXGC0001027 Apigenin 7-(6''-malonylglucoside) C24H22O14 FIVFPODHFQLHTO-ZQIGZIPLSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)[C@@H]1O InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)23-21(33)19(31)17-12(26)5-11(6-13(17)37-23)36-24-22(34)20(32)18(30)14(38-24)8-35-16(29)7-15(27)28/h1-6,14,18,20,22,24-26,30,32-34H,7-8H2,(H,27,28)/t14-,18-,20+,22-,24-/m1/s1 3-{[(2R,3S,4S,5R,6S)-6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid 534.42 BXGC0001028 Luteolin 7-(2''-apiosylglucoside) C26H28O15 YSXNEFJASLJGTK-YRCFQSNFSA-N OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one 580.49 101248035 BXGC0001029 5,7-Dihydroxy-3,6-dimethoxyflavone C17H14O6 RVOWLPGDGHUGHV-UHFFFAOYSA-N COC1=C(O)C=C2OC(=C(OC)C(=O)C2=C1O)C1=CC=CC=C1 InChI=1S/C17H14O6/c1-21-16-10(18)8-11-12(13(16)19)14(20)17(22-2)15(23-11)9-6-4-3-5-7-9/h3-8,18-19H,1-2H3 5,7-dihydroxy-3,6-dimethoxy-2-phenyl-4H-chromen-4-one 314.29 5481646 BXGC0001030 Artemetin C20H20O8 RIGYMJVFEJNCKD-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1OC)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1 InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one 388.37 5320351 CHEMBL225700 BXGC0001031 3,3',4',7,8-Pentamethylgossypetin C20H20O8 NPMMYTVKEWLZKD-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC)C=C2O InChI=1S/C20H20O8/c1-23-12-7-6-10(8-13(12)24-2)17-20(27-5)16(22)15-11(21)9-14(25-3)18(26-4)19(15)28-17/h6-9,21H,1-5H3 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-chromen-4-one 388.37 10200272 CHEMBL479326 BXGC0001032 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone C17H12O8 BBZORTSKYSEICL-UHFFFAOYSA-N COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(O)C(O)=C1 InChI=1S/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3 6-(3,4-dihydroxyphenyl)-9-hydroxy-7-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 344.27 44259872 BXGC0001033 Isorhamnetin 3-vicianoside C27H30O16 HIRWMGZVIYIRJM-ROVRKGIZSA-N COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t13-,16+,18+,19+,21-,22+,23+,26-,27-/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 610.52 10746291 BXGC0001034 5,3',4'-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide C23H20O14 CHIQYVBCRPLTQS-QJAHINBCSA-N COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)/t15-,16-,17+,21-,23+/m0/s1 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid 520.4 10896620 BXGC0001035 5,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide C24H22O14 SYRSHYBWNZNHHW-NKUGBYDDSA-N COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1 InChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/m0/s1 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid 534.42 21722024 BXGC0001036 Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside C42H46O24 VJUZSHIQLQQUEB-XBEJPKJVSA-N [H]C(=C([H])C1=CC(O)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(OC2([H])[C@]([H])(OC3=C(OC4=CC(O[C@]5([H])O[C@@]([H])(CO)[C@@]([H])(O)C([H])(O)C5([H])O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC([H])(CO)[C@@]([H])(O)[C@]2([H])O)OC([H])(CO)[C@@]([H])(O)C1([H])O InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-3-5-17(46)6-4-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-2-15-1-7-19(47)20(48)9-15/h1-11,23-25,28-30,32-35,3 (2S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydrox 934.81 44258888 BXGC0001037 Quercetin 3-(6''''-p-coumarylsophorotrioside) C42H46O24 FMSINIOOEFEVRZ-XVWMUIDLSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C42H46O24/c43-12-23-29(52)34(57)39(41(61-23)64-37-31(54)27-21(49)10-18(46)11-22(27)60-36(37)16-4-7-19(47)20(48)9-16)66-42-38(33(56)28(51)24(13-44)62-42)65-40-35(58)32(55)30(53)25(63-40)14-59-26(50)8-3-15-1-5-17(45)6-2-15/h1-11,23-25,28-30,32-35,3 [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl ( 934.8 44184106 BXGC0001038 Quercetin 3-(6''''-caffeylsophorotrioside) C42H46O25 XXCKFJNPDRDYOK-CSMFWIJVSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-3 [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl ( 950.8 101929534 BXGC0001039 Quercetin 3-(6''''-ferulylsophorotrioside) C43H48O25 AZGSHRDQKXNYSL-BTTGAAGASA-N COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1 InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)61-14-26-31(54)33(56)36(59)41(65-26)67-39-34(57)29(52)25(13-45)64-43(39)68-40-35(58)30(53)24(12-44)63-42(40)66-38-32(55)28-21(50)10-17(46)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,3 [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl ( 964.83 44184105 BXGC0001040 Quercetin 3-(6''''-sinapylsophorotrioside) C44H50O26 XGPMZWIBBAEMRZ-LMMWVLHISA-N COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)63-14-26-32(55)34(57)37(60)42(67-26)69-40-35(58)30(53)25(13-46)66-44(40)70-41-36(59)31(54)24(12-45)65-43(41)68-39-33(56)28-20(50)10-17(47)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,3 [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl ( 994.85 101930088 BXGC0001041 3'-Deoxyderhamnosylmaysin C21H18O9 FBACKRBXYOUJQQ-PFQBAWLCSA-N C[C@@H]1OC([C@H](O)[C@H](O)C1=O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H18O9/c1-8-17(25)19(27)20(28)21(29-8)16-12(24)7-14-15(18(16)26)11(23)6-13(30-14)9-2-4-10(22)5-3-9/h2-8,19-22,24,26-28H,1H3/t8-,19+,20+,21?/m0/s1 6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 414.36 BXGC0001042 Carlinoside C26H28O15 XBGYTZHKGMCEGE-VYUBKLCTSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C(O)=C1 InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one 580.49 442584 BXGC0001043 Isoswertisin 4'-rhamnoside C28H32O14 UBQFTUKECDKZPS-UBCYTGTBSA-N COC1=CC(O)=C2C(=O)C=C(OC2=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1 InChI=1S/C28H32O14/c1-10-20(32)22(34)25(37)28(39-10)40-12-5-3-11(4-6-12)15-7-13(30)18-14(31)8-16(38-2)19(26(18)41-15)27-24(36)23(35)21(33)17(9-29)42-27/h3-8,10,17,20-25,27-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,25+,27-,28-/m0/s1 5-hydroxy-7-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one 592.55 BXGC0001044 Derhamnosylmaysin C21H18O10 WDPQNSQNFBXQCI-IMQBRNHPSA-N C[C@@H]1O[C@@H]([C@@H](O)[C@H](O)C1=O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C21H18O10/c1-7-17(26)19(28)20(29)21(30-7)16-12(25)6-14-15(18(16)27)11(24)5-13(31-14)8-2-3-9(22)10(23)4-8/h2-7,19-23,25,27-29H,1H3/t7-,19+,20-,21+/m0/s1 6-[(2R,3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 430.36 BXGC0001045 3'-O-Methylderhamnosylmaysin C22H20O10 ZXKDFTZACWMRCV-QHXVAADCSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)=C(O)C=C2O1 InChI=1S/C22H20O10/c1-8-18(26)20(28)21(29)22(31-8)17-12(25)7-15-16(19(17)27)11(24)6-13(32-15)9-3-4-10(23)14(5-9)30-2/h3-8,20-23,25,27-29H,1-2H3/t8-,20+,21+,22?/m0/s1 6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 444.39 BXGC0001046 6,8-Di-C-beta-D-arabinopyranosylapigenin C25H26O13 LDVNKZYMYPZDAI-DSSHJQBISA-N O[C@@H]1CO[C@H]([C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C([C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)=C1O InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12-,17-,18-,21+,22+,24+,25+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one 534.47 183905 BXGC0001047 Apigeninidin C15H11ClO4 GYQDOAKHUGURPD-UHFFFAOYSA-N [Cl-].OC1=CC=C(C=C1)C1=CC=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C15H10O4.ClH/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14;/h1-8H,(H2-,16,17,18);1H 5,7-dihydroxy-2-(4-hydroxyphenyl)-1?f?-chromen-1-ylium chloride 290.7 159360 CHEMBL590784 BXGC0001048 Cyanidin 3-O-(2"-xylosyl-6"-glucosyl-galactoside) C32H39O20 NAGIWHJSMHJSTH-DYOFAWRSSA-O OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@H](OCC3O[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C32H38O20/c33-7-18-21(38)24(41)27(44)31(51-18)47-9-20-22(39)25(42)29(46-8-19-23(40)26(43)30(45)49-19)32(52-20)50-17-6-12-14(36)4-11(34)5-16(12)48-28(17)10-1-2-13(35)15(37)3-10/h1-6,18-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1/t18-,19?,20-,21-,2 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 743.64 BXGC0001049 Apigeninidin 5-(5''-caffeylarabinoside) C29H25O11 BBZCRSFPHPHYKT-ANHREMPLSA-O O[C@H]1[C@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OC2=CC(O)=CC3=C2C=CC(=[O+]3)C2=CC=C(O)C=C2)[C@@H]1O InChI=1S/C29H24O11/c30-17-5-3-16(4-6-17)22-9-7-19-23(38-22)12-18(31)13-24(19)39-29-28(36)27(35)25(40-29)14-37-26(34)10-2-15-1-8-20(32)21(33)11-15/h1-13,25,27-29,35-36H,14H2,(H3-,30,31,32,33,34)/p+1/t25-,27-,28+,29+/m0/s1 5-{[(2S,3R,4R,5S)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1?f?-chromen-1-ylium 549.5 BXGC0001050 Pelargonidin 3-p-coumarylglucoside C30H27O12 VZPBBOAZFCREMQ-SHPGVJHPSA-O O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/p+1/t24-,26-,27+,28-,30-/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 579.53 23724733 BXGC0001051 Cyanidin 3-(6''-acetylglucoside) C23H23O12 HBXXDBKJLPLXPR-ZFVIQDPVSA-O [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19-,20+,21-,23-/m1/s1 3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 491.42 15714477 BXGC0001052 Cyanidin 3-(3''-malonylglucoside) C24H23O14 AWPCCUSBXWEBBS-FYFHWUFJSA-O OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](OC(=O)CC(O)=O)[C@@H]1O InChI=1S/C24H22O14/c25-8-17-20(33)23(38-19(32)7-18(30)31)21(34)24(37-17)36-16-6-11-13(28)4-10(26)5-15(11)35-22(16)9-1-2-12(27)14(29)3-9/h1-6,17,20-21,23-25,33-34H,7-8H2,(H4-,26,27,28,29,30,31)/p+1/t17-,20-,21-,23+,24-/m1/s1 3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 535.43 102445481 BXGC0001053 Cyanidin 3-(3'',6''-dimalonylglucoside) C27H25O17 CXGHPQSURHQOBH-MQWSOPDOSA-O O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6,18,23-24,26-27,38-39H,7-9H2,(H5-,28,29,30,31,32,33,34,35)/p+1/t18-,23-,24-,26+,27-/m1/s1 3-{[(2S,3R,4S,5R,6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,5-dihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 621.48 23724697 BXGC0001054 Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) C39H43O22 WHBJXPQTZNEYPW-QQEQYYRMSA-O O[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(52)55-12-25-27(45)30(48)33(51)38(60-25)56-13-26-28(46)31(49)35(54-11-24-29(47)32(50)37(53)58-24)39(61-26)59-23-10-18-20(43)8-17(41)9-22(18)57-34(23)15-3-6-19(42)21(44)7-15/h1-10,24-33,35,37-39,45-51,53H,11-13H2,( 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 863.75 BXGC0001055 Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside) C41H45O22 DSNJFXGJHCAMAO-SYBXGXIYSA-O O[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(47)56-13-27-30(48)33(51)36(54)40(62-27)58-15-28-31(49)34(52)38(57-14-26-32(50)35(53)39(55)60-26)41(63-28)61-25-12-20-22(45)10-19(43)11-24(20)59-37(25)17-4-7-21(44)23(46)9-17/h1-12,26-28,30-36,38-41,48-55H,13- 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1? 889.78 BXGC0001056 Cyanidin 3-(6''-p-coumarylsophoroside) 5-glucoside C42H47O23 XOEXPZWQKSJHLH-QJZWRCBTSA-O OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)O[C@@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-5 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy 919.81 BXGC0001057 Cyanidin 3-(6''-caffeylsophoroside) 5-glucoside C42H47O24 OUIUOTNTXCBQGM-QJZWRCBTSA-O OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)O[C@@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,5 2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hyd 935.81 102524408 BXGC0001058 Cyanidin 3-[6''-(4-glucosyl-p-coumaryl)sophoroside] 5-glucoside C48H57O28 JSIMVXMJRFINRS-ZOPAOLMESA-O OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)O[C@@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-5 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl 1081.95 BXGC0001059 Cyanidin 3-(6'',6'''-dicaffeylsophoroside) 5-glucoside C51H53O27 QROHSXUMSFREKB-GTGMSLJISA-O OC[C@H]1O[C@@H](OC2=C3C=C(O[C@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(5 2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[ 1097.95 102524409 BXGC0001060 Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside C52H55O27 CSWCMIODPBATKN-PPJFJRRFSA-O COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)O[C@H](COC(=O)\C=C\C4=CC(O)=C(O)C=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1 InChI=1S/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(6 2-(3,4-dihydroxyphenyl)-3-{[(2R,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydrox 1111.98 101401134 BXGC0001061 Peonidin 3-(6''-acetyl-glucoside) C24H25O12 MBSKDCPWFSMEFD-WKKMNAASSA-O [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24-/m1/s1 3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1lambda4-chromen-1-ylium 505.45 72193652 BXGC0001062 Peonidin 3-(6''-caffeoyl-glucoside) C31H29O14 HAJIFDLIYRCSKS-GVFKUQRYSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C31H28O14/c1-41-23-9-15(4-6-19(23)34)30-24(12-17-20(35)10-16(32)11-22(17)43-30)44-31-29(40)28(39)27(38)25(45-31)13-42-26(37)7-3-14-2-5-18(33)21(36)8-14/h2-12,25,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t25-,27-,28+,29-,31-/m1/s1 3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1?f?-chromen-1-ylium 625.55 11388006 BXGC0001063 Peonidin acetyl 3,5-diglucoside C30H35O17 KOJLDSZARRTMAS-FYBHVKCMSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-14-16(43-28(19)12-3-4-15(34)18(5-12)41-2)6-13(33)7-17(14)44-29-26(39)24(37)22(35)20(9-31)46-29/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20-,21-,22-,23-,24+,25+,26-,27-,29- 3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 667.59 BXGC0001064 Peonidin 3-(6''-malonyl-glucoside) 5-glucoside C31H35O19 AEMHVTCADJQUIP-UPJXQTEWSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C31H34O19/c1-44-17-4-11(2-3-14(17)34)29-18(48-31-28(43)26(41)24(39)20(50-31)10-45-22(37)8-21(35)36)7-13-15(46-29)5-12(33)6-16(13)47-30-27(42)25(40)23(38)19(9-32)49-30/h2-7,19-20,23-28,30-32,38-43H,8-10H2,1H3,(H2-,33,34,35,36)/p+1/t19-,20-,23-,24- 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 711.6 101268578 BXGC0001065 Peonidin 3-feruloyl-diglucoside 5-glucoside C44H51O24 UQSLQWFUWYJIMM-AEGWHFIMSA-O COC1=C(O)C=C(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(OC)=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)C=C1 InChI=1S/C44H50O24/c1-59-23-7-3-17(9-22(23)49)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-24(62-40(27)18-5-6-21(48)26(10-18)60-2)11-19(47)12-25(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,4 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihy 963.86 BXGC0001066 Peonidin 3-caffeoyl-rutinoside 5-glucoside C43H49O23 SCVFLLBHUQLDKD-NWPQTXLWSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2OC(C)[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C43H48O23/c1-16-39(66-30(49)8-4-17-3-6-21(46)23(48)9-17)35(54)38(57)41(60-16)59-15-29-32(51)34(53)37(56)43(65-29)63-27-13-20-24(61-40(27)18-5-7-22(47)26(10-18)58-2)11-19(45)12-25(20)62-42-36(55)33(52)31(50)28(14-44)64-42/h3-13,16,28-29,31-39,41-4 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyme 933.84 BXGC0001067 Delphinidin 3-caffeoylglucoside C30H27O15 CPESTIBYQUOXSA-LHRGPQAGSA-O O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/p+1/t23-,26-,27+,28-,30-/m1/s1 3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 627.53 11157896 BXGC0001068 Dimalonylawobanin C42H41O25 LVWQQRKFDAHVIR-KJEREKKNSA-O O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O InChI=1S/C42H40O25/c43-18-4-1-16(2-5-18)3-6-30(51)60-14-26-34(55)35(56)37(58)41(65-26)64-25-11-20-23(62-39(25)17-7-21(45)33(54)22(46)8-17)9-19(44)10-24(20)63-42-38(59)36(57)40(67-32(53)13-29(49)50)27(66-42)15-61-31(52)12-28(47)48/h1-11,26-27,34-38,40-42,5 5-{[(2S,3R,4R,5S,6R)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1?f?- 945.76 101633885 BXGC0001069 Petunidin 3-(6''-acetylglucoside) C24H25O13 GPUBWXUQPURXOQ-BKSKZGTRSA-O [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20-,21+,22-,24-/m1/s1 3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 521.45 101922116 BXGC0001070 Petunidin 3-(4'''-p-coumaroyl-rutinoside) C37H39O18 GGHKWVKYMAQQGH-WVVIIYODSA-O COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C37H38O18/c1-15-34(55-27(42)8-5-16-3-6-18(38)7-4-16)31(46)33(48)36(51-15)50-14-26-29(44)30(45)32(47)37(54-26)53-25-13-20-21(40)11-19(39)12-23(20)52-35(25)17-9-22(41)28(43)24(10-17)49-2/h3-13,15,26,29-34,36-37,44-48H,14H2,1-2H3,(H4-,38,39,40,41,42 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-1?f?-chromen-1-ylium 771.69 BXGC0001071 Malvidin 3-(6''-p-coumarylglucoside) C32H31O14 HXQOVGDXCHFLOP-KWNZYCHBSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 639.58 72193647 BXGC0001072 Malvidin 3-(6''-p-caffeyglucoside) C32H31O15 LIEHUFTYLLDHTI-KWNZYCHBSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32-/m1/ 3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1?f?-chromen-1-ylium 655.58 11239215 BXGC0001073 Malvidin 3-(6''-p-coumarylglucoside) 5-dimalonylglucoside C44H45O25 WLRHEJRFVKWTOH-OUOHEMENSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C44H44O25/c1-60-25-9-19(10-26(61-2)35(25)54)41-27(66-43-39(58)37(56)36(55)28(67-43)16-62-32(51)8-5-18-3-6-20(45)7-4-18)13-22-23(64-41)11-21(46)12-24(22)65-44-40(59)38(57)42(69-34(53)15-31(49)50)29(68-44)17-63-33(52)14-30(47)48/h3-13,28-29,36-40,4 5-{[(2S,3R,4R,5S,6R)-5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy 973.81 101633887 BXGC0001074 Cerasin C22H16N4O HTPQPMPFXUWUOT-SRURNFRUSA-N O=C1C=CC2=CC=CC=C2\C1=N\NC1=CC=C(C=C1)N=NC1=CC=CC=C1 InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,25H/b24-23?,26-22- (1Z)-1-{2-[4-(2-phenyldiazen-1-yl)phenyl]hydrazin-1-ylidene}-1,2-dihydronaphthalen-2-one 352.39 BXGC0001075 Cerasidin C19H20O6 IAUDUEQNUVKNBT-SOFGYWHQSA-N COC1=CC=C(\C=C\C(=O)C2=C(OC)C=C(OC)C=C2O)C(OC)=C1 InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+ (2E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one 344.36 14034812 CHEMBL3393847 BXGC0001076 4-Hydroxyderricin C21H22O4 XDKYBPGIBVMHHB-KPKJPENVSA-N COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC=C(C)C InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+ (2E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 338.4 6438503 50352809 CHEMBL458094 BXGC0001077 Xanthoangelol D C21H22O5 YSOKENZJQWPLRA-UXBLZVDNSA-N COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC(O)C(C)=C InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+ (2E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 354.4 11302670 50352810 CHEMBL1711961 BXGC0001078 Xanthoangelol E C21H22O6 AJERVVHSERWGFL-UXBLZVDNSA-N COC1=C(CC(OO)C(C)=C)C(O)=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O6/c1-13(2)20(27-25)12-17-19(26-3)11-9-16(21(17)24)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,20,22,24-25H,1,12H2,2-3H3/b10-6+ (2E)-1-[3-(2-hydroperoxy-3-methylbut-3-en-1-yl)-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 370.4 10022050 50069683 CHEMBL1718454 BXGC0001079 Xanthoangelol C25H28O4 LRSMBOSQWGHYCW-MDGZPELGSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C(=CC=C1O)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7+ (2E)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one 392.49 643007 70842 CHEMBL494083 BXGC0001080 Xanthoangelol B C25H28O5 NCHZAFAGBAEJJJ-BAYITLGHSA-N CC(=C)C(O)CC\C(C)=C\CC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+ (2E)-1-{2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]phenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one 408.49 10409180 76798 CHEMBL494082 BXGC0001081 Xanthoangelol C C22H22O5 SXDGLCCGJJGJRY-FEUCYYSJSA-N C\C(CCC=O)=C/CC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O InChI=1S/C22H22O5/c1-15(3-2-14-23)4-10-18-21(26)13-11-19(22(18)27)20(25)12-7-16-5-8-17(24)9-6-16/h4-9,11-14,24,26-27H,2-3,10H2,1H3/b12-7+,15-4+ (4E)-6-{2,6-dihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl}-4-methylhex-4-enal 366.41 15731056 BXGC0001082 Xanthosine C10H12N4O6 UBORTCNDUKBEOP-UHFFFAOYSA-N OCC1OC(C(O)C1O)N1C=NC2=C1N=C(O)N=C2O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19) 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purine-2,6-diol 284.23 1189 CHEMBL1880013 BXGC0001083 Gibberellin A116 C20H28O4 UJFQJDAESQJXTG-UFUZVNNQSA-N [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1 (1R,2S,3S,4R,8S,9S,12R)-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 332.43 443450 BXGC0001084 Malonyl CoA C24H38N7O19P3S LTYOQGRJFJAKNA-UHFFFAOYSA-N CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(O)=O InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42, 3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-3-oxopropanoic acid 853.58 869 BXGC0001085 Cinnamoyl-CoA C30H42N7O17P3S JVNVHNHITFVWIX-WAFZYBDGSA-N OC(C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\C1=CC=CC=C1 InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38) {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E)-3-phenylprop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid 897.68 5280356 BXGC0001086 4-Coumaroyl-CoA C30H42N7O18P3S DMZOKBALNZWDKI-AZKRPDILSA-N OC(C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(=O)NCCC(=O)NCCSC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,3 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phospho 913.68 5280329 BXGC0001087 Glucoalyssin C13H24NO10S3 HUCGRJSHMZWRQQ-LJBAHSCYSA-M CS(=O)CCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/p-1/t8-,10-,11+,12-,13+,26?/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-({6-methanesulfinyl-1-[(sulfonatooxy)imino]hexyl}sulfanyl)oxane-3,4,5-triol 450.53 656522 BXGC0001088 8-Methylsulfinyloctyl glucosinolate C16H31NO10S3 GPMDJOOLATZDQL-AOUBEFMNSA-N CS(=O)CCCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/t11-,13-,14+,15-,16+,29?/m1/s1 {[(9-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene)amino]oxy}sulfonic acid 493.61 46173880 BXGC0001089 16-Hydroxy-hexadecanoic acid C16H32O3 UGAGPNKCDRTDHP-UHFFFAOYSA-N OCCCCCCCCCCCCCCCC(O)=O InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) 16-hydroxyhexadecanoic acid 272.42 10466 16Y CHEMBL4281719 BXGC0001090 Sucrose 6-phosphate C12H23O14P WQQSIXKPRAUZJL-UGDNZRGBSA-N OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 {[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}phosphonic acid 422.28 644101 BXGC0001091 Allantoin C4H6N4O3 POJWUDADGALRAB-UHFFFAOYSA-N NC(=O)NC1NC(=O)NC1=O InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) (2,5-dioxoimidazolidin-4-yl)urea 158.12 204 CHEMBL593429 BXGC0001092 D-Erythrose 4-phosphate C4H9O7P NGHMDNPXVRFFGS-UHFFFAOYSA-N OC(COP(O)(O)=O)C(O)C=O InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10) [(2R,3R)-2,3-dihydroxy-4-oxobutoxy]phosphonic acid 200.08 697 50071521 CHEMBL75612 BXGC0001093 D-Ribose 5-phosphate C5H11O8P KTVPXOYAKDPRHY-SOOFDHNKSA-N OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 {[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid 230.11 439167 BXGC0001094 5-Hydroxyisourate C5H4N4O4 LTQYPAVLAYVKTK-UHFFFAOYSA-N OC12NC(=O)N=C1NC(=O)NC2=O InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12) 5-hydroxy-2,3,5,6,7,8-hexahydro-1H-purine-2,6,8-trione 184.11 250388 BXGC0001095 2-Oxo-4-hydroxy-4-carboxy-5-ureidoimidazole C5H6N4O5 WHKYNCPIXMNTRQ-UHFFFAOYSA-N NC(=O)NC1=NC(=O)NC1(O)C(O)=O InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13) 4-(carbamoylamino)-5-hydroxy-2-oxo-2,5-dihydro-1H-imidazole-5-carboxylic acid 202.12 443736 BXGC0001096 Dihydroxyacetone phosphate C3H7O6P GNGACRATGGDKBX-UHFFFAOYSA-N OCC(=O)COP(O)(O)=O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) (3-hydroxy-2-oxopropoxy)phosphonic acid 170.06 668 DB04326 13P CHEMBL1161998 BXGC0001097 D-Glyceraldehyde 3-phosphate C3H7O6P LXJXRIRHZLFYRP-VKHMYHEASA-N O[C@H](COP(O)(O)=O)C=O InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1 (2-hydroxy-3-oxopropoxy)phosphonic acid 170.06 439168 DB02263 G3H 50420199 CHEMBL1232918 BXGC0001098 7-Methylxanthosine C11H15N4O6 SYPRQIWERSQQNL-KQYNXXCUSA-O CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(=O)N2 InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-9?f?-purin-9-ylium 299.26 23724732 BXGC0001099 5-Methylthiopentylglucosinolate C13H25NO9S3 MEFPHTVXBPLRLX-ZMHPAJMFSA-N CSCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/t8-,10-,11+,12-,13+/m1/s1 ({[6-(methylsulfanyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene]amino}oxy)sulfonic acid 435.53 656525 BXGC0001100 4-Metyl-5-(beta-hydroxyethyl)thiazole phosphate C6H10NO4PS OCYMERZCMYJQQO-UHFFFAOYSA-N CC1=C(CCOP(O)(O)=O)SC=N1 InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10) [2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid 223.19 1137 DB03145 TZP BXGC0001101 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate C6H13N3O8P2 PCFPIDTUHTVMCO-UHFFFAOYSA-N OP(O)(=O)OP(O)(O)=O.CC1=NC=C(CO)C(N)=N1 InChI=1S/C6H9N3O.H4O7P2/c1-4-8-2-5(3-10)6(7)9-4;1-8(2,3)7-9(4,5)6/h2,10H,3H2,1H3,(H2,7,8,9);(H2,1,2,3)(H2,4,5,6) (4-amino-2-methylpyrimidin-5-yl)methanol; (phosphonooxy)phosphonic acid 317.13 22290169 BXGC0001102 n-Hexyl glucosinolate C13H25NO9S2 NUTWTZOAYGJICT-NTEUORMPSA-N CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C13H25NO9S2/c1-2-3-4-5-6-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9+ {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid 403.47 131752369 BXGC0001103 2-Hydroxyethyl glucosinolate C9H17NO10S2 RFCSADBEYPEEKD-XLKLPJSCSA-N OCC\C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C9H17NO10S2/c11-2-1-5(10-20-22(16,17)18)21-9-8(15)7(14)6(13)4(3-12)19-9/h4,6-9,11-15H,1-3H2,(H,16,17,18)/b10-5-/t4-,6-,7+,8-,9+/m1/s1 {[(Z)-(3-hydroxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid 363.36 BXGC0001104 4-Methylsulfonyl-3-butenyl glucosinolate C12H21NO11S3 ONOWOZMQDNLNKF-RRCWQWNXSA-N OC[C@H]1OC(S\C(CC\C=C\S(C)(=O)=O)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C12H21NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,20,21,22)/b5-3+,13-8+/t7-,9-,10+,11-,12?/m1/s1 {[(E)-[(4E)-5-methanesulfonyl-1-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid 451.49 BXGC0001105 5-Oxoheptyl glucosinolate C14H27NO10S2 YXZMCNLNZVNZRV-RFEZBLSLSA-N CCC(=O)CCCC\C(=N\OS(O)(O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C14H27NO10S2/c1-2-8(17)5-3-4-6-10(15-25-27(21,22)23)26-14-13(20)12(19)11(18)9(7-16)24-14/h9,11-14,16,18-23H,2-7H2,1H3/b15-10-/t9-,11-,12+,13-,14+/m1/s1 (8Z)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-8-{[(trihydroxy-?f?-sulfanyl)oxy]imino}octan-3-one 433.5 BXGC0001106 Aromadendrin 3-galactoside C21H22O11 VWBWQPAZMNABMR-NOVPTQFRSA-N OC[C@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15+,17+,18-,19?,20?,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 450.39 24868400 BXGC0001107 Gallocatechin 3'-gallate C22H18O11 CCCILYAHJRZUQN-HRAATJIYSA-N O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C(O)=C1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-16(28)21(32-17(11)6-10)8-1-15(27)20(30)18(4-8)33-22(31)9-2-13(25)19(29)14(26)3-9/h1-6,16,21,23-30H,7H2/t16-,21+/m0/s1 2,3-dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4,5-trihydroxybenzoate 458.37 44257114 BXGC0001108 Epigallocatechin 3-caffeate C24H20O10 BNLVODKLELGOBT-WEDYXYFPSA-N OC1=CC2=C(C[C@@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C24H20O10/c25-13-8-16(27)14-10-21(33-22(31)4-2-11-1-3-15(26)17(28)5-11)24(34-20(14)9-13)12-6-18(29)23(32)19(30)7-12/h1-9,21,24-30,32H,10H2/b4-2+/t21-,24-/m1/s1 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 468.41 14284598 BXGC0001109 Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin C45H38O20 RBFUQMMJTXKBOG-WVKVEKBISA-N O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@H]1C(O)[C@H](OC3=C1C(O)=CC(O)=C3[C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(13-1-2-18(47)20(49)3-13)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)14-4-25(54)37(59)26(55)5-14/h1-9,11-12,29,35-36,39 (2R,4R)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 898.77 BXGC0001110 Epicatechin-(4beta->6)-catechin 3-gallate C37H30O16 TVPXEVSMCUYBHB-OEOLRUAKSA-N OC1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O InChI=1S/C37H30O16/c38-16-9-22(43)29-28(10-16)52-35(14-2-4-19(40)21(42)6-14)36(53-37(50)15-7-24(45)33(49)25(46)8-15)31(29)30-23(44)12-27-17(32(30)48)11-26(47)34(51-27)13-1-3-18(39)20(41)5-13/h1-10,12,26,31,34-36,38-49H,11H2/t26?,31-,34-,35-,36-/m1/s1 (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 730.62 BXGC0001111 Procyanidin B2 3-gallate C37H30O16 BXWABJPTCUDBMM-QOCBQNCISA-N O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31-,33-,34-,36-/m1/s1 (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 730.62 46181828 CHEMBL2414341 BXGC0001112 Catechin-(4alpha->8)-epicatechin 3'-gallate C37H30O16 VLFKNLZNDSEVBZ-GUFPFSRMSA-N O[C@@H]1[C@H](OC2=C([C@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1 InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33+,34-,35-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 730.62 15593123 BXGC0001113 Epicatechin-(4beta->8)-catechin 3-gallate C37H30O16 BXWABJPTCUDBMM-NNJCKQBNSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31+,33+,34+,36+/m0/s1 (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 730.62 12795888 BXGC0001114 Epicatechin-(4beta->8)-epicatechin 3'-gallate C37H30O16 VLFKNLZNDSEVBZ-BTWXELLASA-N O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C=C(O)C2=C1O[C@@H]([C@@H](C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34-,35-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 730.62 15593124 CHEMBL2414342 BXGC0001115 [Epicatechin-(4beta->8)]2-epicatechin 3'''-gallate C52H42O22 FYNOPTDFZIWSDG-SRPXDWQMSA-N O[C@H]1[C@H](OC2=C([C@@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@H](O)[C@H]3C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1 InChI=1S/C52H42O22/c53-21-12-30(61)38-36(13-21)71-48(18-2-5-24(55)28(59)8-18)45(68)42(38)40-32(63)16-33(64)41-43(46(69)49(74-51(40)41)19-3-6-25(56)29(60)9-19)39-31(62)15-26(57)22-14-37(72-52(70)20-10-34(65)44(67)35(66)11-20)47(73-50(22)39)17-1-4-23(54)27( (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-y 1018.88 16141214 BXGC0001116 Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin 3''-gallate C52H42O22 XLGRDEOFHNGKLV-OKJFZLKJSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C52H42O22/c53-21-12-30(61)38-37(13-21)71-47(18-2-5-24(55)28(59)8-18)45(69)42(38)39-32(63)16-33(64)41-43(40-31(62)15-26(57)22-14-36(67)46(72-49(22)40)17-1-4-23(54)27(58)7-17)51(74-52(70)20-10-34(65)44(68)35(66)11-20)48(73-50(39)41)19-3-6-25(56)29( (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-y 1018.88 101607200 BXGC0001117 ent-Epiafzelechin-(2alpha->7,4alpha->8)-catechin C30H24O11 MXKKFADFYXJREN-YBYURAQPSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C1=C(O[C@]3(OC4=C(C1[C@@H]3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26?,27+,29-,30+/m0/s1 (5R,6S,13R,21S)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 560.51 BXGC0001118 Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin C60H48O24 MXENSMNZEQDMKS-NPOLXKJOSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C2O InChI=1S/C60H48O24/c61-23-13-33(70)42-40(14-23)83-60(22-4-8-28(65)32(69)12-22)59(79)50(42)47-41(84-60)18-37(74)46-49(53(78)56(82-58(46)47)21-3-7-27(64)31(68)11-21)45-35(72)16-34(71)44-48(52(77)55(81-57(44)45)20-2-6-26(63)30(67)10-20)43-36(73)17-39-24(51(4 (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11. 1153.01 BXGC0001119 Epicatechin-(2beta->7,4beta->8)-[epicatechin-(4beta->8)]2-catechin C60H48O24 ZFOZLANYTWCMKZ-ZQUBELEPSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC1=C3[C@@H]3[C@@H](O)[C@@](OC4=C3C(O)=CC(O)=C4)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-1 (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11. 1153.01 BXGC0001120 ent-Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-arabinoside C35H32O16 SFVJFSIQKBXNPZ-MIWZTYSMSA-N O[C@H]1CO[C@@H](O[C@H]2[C@H]3C4=C(O[C@@]2(OC2=C3C3=C(C[C@@H](O)[C@H](O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)[C@H](O)[C@H]1O InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2/t22-,23+,28+,29+,30-,31-,33 (1S,5R,6R,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-21-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol 708.62 BXGC0001121 ent-Epicatechin-(2alpha->7,4alpha->8)-epicatechin 3-galactoside C36H34O17 JUIIUJBWZYKSEP-QLBYNWDUSA-N OC[C@H]1O[C@@H](O[C@H]2C3C4=C(O[C@@]2(OC2=C3C3=C(C[C@@H](O)[C@H](O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC(O)=C(O)C=C2)C=C(O)C=C4O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C36H34O17/c37-11-25-29(46)30(47)31(48)35(49-25)51-34-28-26-21(44)7-14(38)8-23(26)52-36(34,13-2-4-17(40)20(43)6-13)53-24-10-18(41)15-9-22(45)32(50-33(15)27(24)28)12-1-3-16(39)19(42)5-12/h1-8,10,22,25,28-32,34-35,37-48H,9,11H2/t22-,25-,28?,29+,30+, (5R,6R,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-21-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol 738.65 BXGC0001122 Eugenigrandin A C56H38O32 RAGDRWAJGDFGKH-UZOKVCPJSA-N [H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C(=C(O)C=C2O)[C@@]1([H])C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@]1([H])[C@@]1([H])OC(=O)C2=C(C(O)=C(O)C(O)=C32)C2=C(O)C(O)=C(O)C=C2C(=O)O[C@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]12[H] InChI=1S/C56H38O32/c57-14-7-15(58)26(48-10(14)3-21(64)47(85-48)9-1-16(59)34(65)17(60)2-9)31-30-33-29(43(74)46(77)44(30)75)28-32-27(41(72)45(76)42(28)73)25-13(6-20(63)37(68)40(25)71)53(79)84-22-8-83-52(78)11-4-18(61)35(66)38(69)23(11)24-12(5-19(62)36(67)39 (1R,2S,20R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.13?,?2.02,2?.0?,1?.011,1?.023,2?.033,??.03?,3? 1222.89 BXGC0001123 5-O-Methylgenistein C16H12O5 YSINCDVRUMTOPK-UHFFFAOYSA-N COC1=CC(O)=CC2=C1C(=O)C(=CO2)C1=CC=C(O)C=C1 InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one 284.26 5748551 CHEMBL1479463 BXGC0001124 Anhydropisatin C17H12O5 XWTCRKNSJARUIU-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1=C(CO2)C2=CC3=C(OCO3)C=C2O1 InChI=1S/C17H12O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6H,7-8H2,1H3 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,1?.0?,?.013,1?]icosa-1(12),2,4(8),9,13(18),14,16-heptaene 296.27 11822566 BXGC0001125 7,8,2',4'-Tetrahydroxyisoflavone C15H10O6 MMEMQPVSEZVECO-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O InChI=1S/C15H10O6/c16-7-1-2-8(12(18)5-7)10-6-21-15-9(13(10)19)3-4-11(17)14(15)20/h1-6,16-18,20H 3-(2,4-dihydroxyphenyl)-7,8-dihydroxy-4H-chromen-4-one 286.24 5378260 BXGC0001126 (+)-Dihydrowighteone C20H20O5 UYDQKAKPHFFLDY-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OCC(C2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C20H20O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9,15,21-23H,8,10H2,1-2H3 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 340.37 44257383 BXGC0001127 3'-Dimethylallylkievitone C25H28O6 FSHPJPOJLGCQOJ-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(C2COC3=C(CC=C(C)C)C(O)=CC(O)=C3C2=O)=C1O InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 424.49 480785 69610 CHEMBL1711925 BXGC0001128 2-Prenyl-6alpha-hydroxyphaseollidin C25H28O5 ZAAKSBRPXNODLV-UHFFFAOYSA-N CC(C)=CCC1=CC2=C(OCC3(O)C2OC2=C(CC=C(C)C)C(O)=CC=C32)C=C1O InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18-22(12-21(16)27)29-13-25(28)19-9-10-20(26)17(8-6-15(3)4)23(19)30-24(18)25/h5-6,9-12,24,26-28H,7-8,13H2,1-4H3 4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11,13,15-hexaene-5,10,14-triol 408.49 44257484 BXGC0001129 Demethyltexasin 4'-O-glucoside C21H20O10 ZWSNUPOSLDAWJS-QNDFHXLGSA-N OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=COC3=C(C=C(O)C(O)=C3)C2=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1 6,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 432.38 121596018 BXGC0001130 Hastatoside C17H24O11 PRZVXHGUJJPSME-UHFFFAOYSA-N COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3 methyl 4a-hydroxy-7-methyl-5-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate 404.37 599030 BXGC0001131 2-Isopropylcyclopentanone C8H14O RKZBBVUTJFJAJR-UHFFFAOYSA-N CC(C)C1CCCC1=O InChI=1S/C8H14O/c1-6(2)7-4-3-5-8(7)9/h6-7H,3-5H2,1-2H3 2-(propan-2-yl)cyclopentan-1-one 126.2 11170976 BXGC0001132 (R)-Linden ether C10H14O NDGVBBGSPLJJRM-UHFFFAOYSA-N CC1=C2CCC(C)=CC2OC1 InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,10H,3-4,6H2,1-2H3 3,6-dimethyl-2,4,5,7a-tetrahydro-1-benzofuran 150.22 21606187 BXGC0001133 (1R,2R,4R,5S)-(+)-p-Menthane-2,5-diol C9H18O3 OBMLZGDTTDRNLZ-BZNPZCIMSA-N CC(C)[C@H]1C[C@@H](O)[C@H](O)C[C@@H]1O InChI=1S/C9H18O3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h5-12H,3-4H2,1-2H3/t6-,7+,8-,9-/m1/s1 (1R,2R,4S,5R)-5-(propan-2-yl)cyclohexane-1,2,4-triol 174.24 BXGC0001134 p-Menth-4(8)-en-3-ol C10H18O JGVWYJDASSSGEK-PSASIEDQSA-N C[C@@H]1CCC([C@H](O)C1)=C(C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3/t8-,10-/m1/s1 (1R,5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-ol 154.25 10080594 BXGC0001135 5-Carboxypyranocyanidin 3-O-beta-glucopyranoside C24H21O13 DTHNDBFHAFORNZ-KXJGTOPRSA-O OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(O)=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H20O13/c25-7-16-18(29)19(30)20(31)24(36-16)37-22-10-6-15(23(32)33)34-13-4-9(26)5-14(17(10)13)35-21(22)8-1-2-11(27)12(28)3-8/h1-6,16,18-20,24-25,29-31H,7H2,(H3-,26,27,28,32,33)/p+1/t16-,18-,19+,20-,24+/m1/s1 7-carboxy-3-(3,4-dihydroxyphenyl)-11-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 517.42 BXGC0001136 5-Carboxypyranocyanidin 3-O-(6''-O-malonyl-beta-glucopyranoside) C27H23O16 QYGZGEVHEDPHDA-VFTFQOQOSA-O O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(O)=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@H]1O InChI=1S/C27H22O16/c28-10-4-14-20-11(6-16(40-14)26(37)38)25(24(41-15(20)5-10)9-1-2-12(29)13(30)3-9)43-27-23(36)22(35)21(34)17(42-27)8-39-19(33)7-18(31)32/h1-6,17,21-23,27,34-36H,7-8H2,(H4-,28,29,30,31,32,37,38)/p+1/t17-,21-,22+,23-,27+/m1/s1 7-carboxy-4-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-(3,4-dihydroxyphenyl)-11-hydroxy-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 603.46 BXGC0001137 cis-Resveratrol-3,4'-O-beta-diglucoside C26H34O14 WIYHPRVDWYEDQB-QEBSQXKASA-N OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C20H22O8.C6H12O6/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-9,16-26H,10H2;2-11H,1H2/b2-1-;/t16-,17-,18+,19-,20-;2-,3-,4+,5-,6-/m11/s1 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; (2S,3R,4S,5S,6R)-2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 570.54 BXGC0001138 trans-p-Feruloyl-beta-D-glucopyranoside C16H20O9 JWRQVQWBNRGGPK-PMQCXRHVSA-N COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1 InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 356.32 13962928 CHEMBL1778418 BXGC0001139 trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside C20H28O10 NUZPXHFCBKVLFX-QCIYUQLOSA-N COC1=CC(\C=C\CO)=CC=C1O[C@@H]1O[C@H](COC(=O)C(C)CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C20H28O10/c1-11(9-22)19(26)28-10-15-16(23)17(24)18(25)20(30-15)29-13-6-5-12(4-3-7-21)8-14(13)27-2/h3-6,8,11,15-18,20-25H,7,9-10H2,1-2H3/b4-3+/t11?,15-,16-,17+,18-,20-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate 428.43 101260573 BXGC0001140 Luteolin 7-O-(2-apiofuranosyl-4-glucopyranosyl-6-malonyl)glucopyranoside C35H40O23 UAGBVLJNVRPERW-GGBSEEMMSA-N [H][C@@]1(OC2([H])[C@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)OC([H])(COC(=O)CC(O)=O)[C@@]([H])(O[C@]3([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C3([H])O)[C@]2([H])O)OCC(O)(CO)[C@]1([H])O InChI=1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50,10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6,20-21,25-34,36-40,45-50H,7-11H2,(H,42,43)/t20?, 3-{[(3S,4S,6S)-5-{[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-3-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid 828.68 44258129 BXGC0001141 Arctiol C16H28O RDBMNHJYYPKUNW-RZLSGREXSA-N [H][C@@]12C[C@@H]([C@@H](O)C[C@@]1(C)CCCC2=C)C(C)(C)C InChI=1S/C16H28O/c1-11-7-6-8-16(5)10-14(17)13(9-12(11)16)15(2,3)4/h12-14,17H,1,6-10H2,2-5H3/t12-,13-,14-,16+/m0/s1 (2S,3R,4aS,8aR)-3-tert-butyl-8a-methyl-5-methylidene-decahydronaphthalen-2-ol 236.39 BXGC0001142 Luteolin 7-glucoside 3'-glucuronide C27H28O17 XSWBHFPDOTXBBV-ZXJFBCABSA-N [H]C1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O[C@]3([H])OC([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)C3([H])O)=C(O)C=C2)C([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)26(43-16)40-9-4-11(30)17-12(31)6-13(41-15(17)5-9)8-1-2-10(29)14(3-8)42-27-23(37)20(34)21(35)24(44-27)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16?,18-,19+,20+,21+,22?,23?,24?,26-,27-/m1/s1 (3S,4S,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(5-hydroxy-4-oxo-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 624.5 44258136 BXGC0001143 Kaempferol 3-alpha-D-arabinopyranoside C20H18O10 RNVUDWOQYYWXBJ-ZMQFRBSTSA-N [H][C@@]1(O)CO[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17+,20+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one 418.35 BXGC0001144 Kaempferol 3-rhamnosyl-(1->3)-rhamnosyl-(1->6)-glucoside C33H40O19 UYVBMGULWGRDQT-XRCHGPKSSA-N [H]C1(C)O[C@@]([H])(OC2([H])[C@@]([H])(O)C([H])(C)O[C@@]([H])(OCC3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@@]2([H])O)[C@@]([H])(O)C([H])(O)[C@@]1([H])O InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10?,11?,17?,19-,2 3-{[(2S,4S,5S)-6-({[(2R,3S,5S)-3,5-dihydroxy-6-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 740.66 44258984 BXGC0001145 Kaempferol 7-(3G-glucosylgentiobioside) C33H40O21 UOYDGTLOICLFRN-NBWFVKCCSA-N [H]C1(CO)O[C@@]([H])(OCC2([H])O[C@@]([H])(OC3=CC(O)=C4C(=O)C(O)=C(OC4=C3)C3=CC=C(O)C=C3)C([H])(O)[C@@]([H])(O[C@]3([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C3([H])O)[C@]2([H])O)C([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)30(54-32-27(46)24(43)20(39)16(8-35)52-32)28(47)33(53-17)49-12-5-13(37)18-14(6-12)50-29(25(44)22(18)41)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-24,26-28,30-40,42-47H,7-9H2/t15?,16?,17?,19- 7-{[(2S,4S,5R)-3,5-dihydroxy-4-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 772.66 44258991 BXGC0001146 Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) C37H38O19 YVMXOWMAJXNETB-KUQSDVROSA-N [H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(O[C@]2([H])C([H])(CO)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C([H])(O)[C@@]2([H])O)OC([H])(CO)[C@]([H])(O)[C@]1([H])O InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-35-29(47)27(45)23(13-38)52-37(35)55-33-24(14-39)53-36(31(49)30(33)48)56-34-28(46)26-20(43)11-18(41)12-22(26)51-32(34)16-4-6-17(40)7-5-16/h2-12,23-24,27,29-31,33,35-43,45,47-49H,13-14H2,1H3/b9-3+/ (2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 786.69 44259019 BXGC0001147 Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside C35H42O20 QLIZRNPMFYPDOG-NEWYKKOOSA-N [H]C1(C)O[C@@]([H])(OC2([H])[C@]([H])(O)[C@]([H])(OCC3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C([H])(O)[C@@]([H])(O)[C@]3([H])O)OC([H])(C)[C@]2([H])OC(C)=O)[C@@]([H])(O)C([H])(O)[C@@]1([H])O InChI=1S/C35H42O20/c1-11-21(40)24(43)26(45)34(49-11)55-32-28(47)33(50-12(2)29(32)51-13(3)36)48-10-19-22(41)25(44)27(46)35(53-19)54-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11?, (3S,5S,6R)-6-{[(3S,4S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate 782.7 44259030 BXGC0001148 Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside C35H42O22 DQCLINUMJUZKAR-DTRLZUIWSA-N [H]C1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])OC([H])(COC(C)=O)[C@]([H])(O)[C@]([H])(O)C4([H])O[C@]4([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)C([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3/t1 [(3R,4S,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate 814.7 44259040 BXGC0001149 Quercetin 3-glucosyl-(1->2)-galactoside 7-glucoside C33H40O22 MSUZWPXKWROYDK-UVDSTHNXSA-N [H][C@@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16+,17-,19+,20+ 3-{[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-o 788.66 BXGC0001150 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] C28H32O16 UPISBTVRUJGIRH-HNANJHLJSA-N COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C28H32O16/c1-38-14-4-3-10(5-12(14)30)25-26(39-2)21(34)18-13(31)6-11(7-15(18)42-25)41-28-24(37)22(35)20(33)17(44-28)9-40-27-23(36)19(32)16(8-29)43-27/h3-7,16-17,19-20,22-24,27-33,35-37H,8-9H2,1-2H3/t16-,17+,19-,20+,22-,23+,24+,27+,28+/m0/s1 7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one 624.54 BXGC0001151 5,4'-Dihydrox-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide C23H20O13 QZRLCSNTKHSVAP-QJAHINBCSA-N COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)/t15-,16-,17+,21-,23+/m0/s1 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid 504.4 BXGC0001152 Cucumerin B C29H28O11 AEQPLRPDNSGKQU-GCOOXHSISA-N CC(C1=CC=C(O)C=C1)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)22(29-27(38)26(37)23(34)19(11-30)40-29)25(36)21-17(33)10-18(39-28(20)21)14-4-8-16(32)9-5-14/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12?,19-,23-,26+,27-,29?/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[1-(4-hydroxyphenyl)ethyl]-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 552.53 BXGC0001153 Cucumerin A C29H28O11 VAVVYQGVFZBLHB-YHDBAIQYSA-N CC(C1=CC=C(O)C=C1)C1=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 InChI=1S/C29H28O11/c1-12(13-2-6-15(31)7-3-13)20-24(35)21-17(33)10-18(14-4-8-16(32)9-5-14)39-28(21)22(25(20)36)29-27(38)26(37)23(34)19(11-30)40-29/h2-10,12,19,23,26-27,29-32,34-38H,11H2,1H3/t12?,19-,23-,26+,27-,29+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)ethyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 552.53 21589724 BXGC0001154 6-C-beta-D-Glucopyranosyl-5,7,2',4',5'-pentahydroxyflavone C21H20O12 VGWBNVOKYXNHPW-JWFOYSBNSA-N OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1O InChI=1S/C21H20O12/c22-5-14-17(28)19(30)20(31)21(33-14)16-11(27)4-13-15(18(16)29)10(26)3-12(32-13)6-1-8(24)9(25)2-7(6)23/h1-4,14,17,19-25,27-31H,5H2/t14-,17-,19+,20-,21?/m1/s1 5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one 464.38 BXGC0001155 Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) C53H57O26 YXVFBAYOVYYXKW-PWISXLOQSA-O COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O InChI=1S/C53H56O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(59)71-21-37-42(62)45(65)48(68)52(77-37)79-50-46(66)43(63)38(22-72-40(60)14-6-24-4-12-30(58)34(16-24)70-2)78-53(50)75-35-19-28-31(73-49(35)25-7-9-26(55)10-8-25)17-27(56)18-32(28)74-51-47(67)44(64)41(6 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphen 1110 BXGC0001156 Isovitexin 6''-rhamnoside C27H30O14 FESGFDALJOTSAP-JQSIJGRPSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O14/c1-9-19(31)22(34)25(37)27(39-9)38-8-16-20(32)23(35)24(36)26(41-16)18-13(30)7-15-17(21(18)33)12(29)6-14(40-15)10-2-4-11(28)5-3-10/h2-7,9,16,19-20,22-28,30-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]-4H-chromen-4-one 578.52 BXGC0001157 Isoorientin 2''-arabinoside C26H28O15 FGYOJUYXCCFUMF-XAYOXWHSSA-N OC[C@H]1O[C@H]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1O InChI=1S/C26H28O15/c27-6-16-20(34)22(36)25(41-26-23(37)19(33)13(32)7-38-26)24(40-16)18-12(31)5-15-17(21(18)35)11(30)4-14(39-15)8-1-2-9(28)10(29)3-8/h1-5,13,16,19-20,22-29,31-37H,6-7H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 580.49 66555471 BXGC0001158 2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-luteolin C27H30O14 QXHHBGFIPDPRAX-KWOAECNISA-N C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)[C@H](C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22-29,31-37H,1-2H3/t8-,9-,19-,20+,22+,23+,24+,25?,26+,27-/m0/s1 6-[(3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 578.52 BXGC0001159 2''-O-alpha-L-Rhamnosyl-6-C-quinovopyranosyl-luteolin C27H30O14 QXHHBGFIPDPRAX-WLOFNNONSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22-29,31-37H,1-2H3/t8-,9-,19-,20-,22+,23+,24+,25?,26+,27-/m0/s1 6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 578.52 BXGC0001160 2''-O-alpha-L-Rhamnosyl-6-C-fucosyl-3'-methoxyluteolin C28H32O14 KLULJHGQHYLYGV-FASCCRMCSA-N COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C(C3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C(O)C=C2O1 InChI=1S/C28H32O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20-21,23-29,31-37H,1-3H3/t9-,10-,20-,21+,23+,24+,25+,26?,27+,28-/m0/s1 6-[(3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 592.55 BXGC0001161 Isovitexin 7-(6'''-(E)-p-coumaroylglucoside) C36H36O17 NUFCZKSATPHTRO-RPWCKPLOSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C36H36O17/c37-13-23-28(42)31(45)33(47)35(51-23)27-22(12-21-26(30(27)44)19(40)11-20(50-21)16-4-8-18(39)9-5-16)52-36-34(48)32(46)29(43)24(53-36)14-49-25(41)10-3-15-1-6-17(38)7-2-15/h1-12,23-24,28-29,31-39,42-48H,13-14H2/b10-3+/t23-,24-,28-,29-,31+, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 740.66 101227525 BXGC0001162 Isovitexin 7-(6'''-(E)-p-feruloylglucoside) C37H38O18 QPRAHMMZLWQOGS-IZJKNMPVSA-N COC1=CC(\C=C\C(=O)OC[C@H]2OC(OC3=CC4=C(C(=O)C=C(O4)C4=CC=C(O)C=C4)C(O)=C3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O InChI=1S/C37H38O18/c1-50-21-10-15(2-8-18(21)40)3-9-26(42)51-14-25-30(44)33(47)35(49)37(55-25)54-23-12-22-27(19(41)11-20(52-22)16-4-6-17(39)7-5-16)31(45)28(23)36-34(48)32(46)29(43)24(13-38)53-36/h2-12,24-25,29-30,32-40,43-49H,13-14H2,1H3/b9-3+/t24-,25-,29- [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 770.69 BXGC0001163 Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) C36H36O17 RECLDAGWBWVMCW-FLVHHGMVSA-N OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+/t23-,24-,28-,29-,3 [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 740.66 100952216 BXGC0001164 Isovitexin 2''-(6'''-(E)-p-coumaroylglucoside) 4'-glucoside C42H46O22 QYVCMCHTBHFWCZ-RGXJHXSYSA-N OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]2O)=C3O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-5 [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy 902.8 102587838 BXGC0001165 Isovitexin 2''-(6'''-(E)-feruloylglucoside) 4'-glucoside C43H48O23 NKQNBGQKLCZRCJ-DWUJRBQCSA-N COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1 InChI=1S/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,4 [(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy 932.83 102587839 BXGC0001166 Vitexin 6''-O-malonyl 2''-O-xyloside C21H20O10 SGEWCQFRYRRZDC-VPRICQMDSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 432.38 5280441 50362886 CHEMBL487417 BXGC0001167 Isoorientin 7-O-(6'''-O-(E)-feruloyl)glucoside C21H20O11 ODBRNZZJSYPIDI-VJXVFPJBSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 448.38 114776 CHEMBL239559 BXGC0001168 Isoscoparin 4'-glucoside C28H32O16 VAOOAPRSEDZAEV-JFECCKQBSA-N COC1=CC(=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(=O)C2=C(O1)C=C(O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C2O InChI=1S/C28H32O16/c1-40-14-4-9(2-3-12(14)43-28-26(39)24(37)21(34)17(8-30)44-28)13-5-10(31)18-15(41-13)6-11(32)19(22(18)35)27-25(38)23(36)20(33)16(7-29)42-27/h2-6,16-17,20-21,23-30,32-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1 5,7-dihydroxy-2-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 624.54 BXGC0001169 Isosakuranetin 7-[arabinosyl-(1->6)-glucoside] C27H32O14 DVGAUVZPQOOYFU-BLFWKTEASA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C27H32O14/c1-36-12-4-2-11(3-5-12)16-8-15(30)20-14(29)6-13(7-17(20)39-16)38-27-25(35)23(33)22(32)19(41-27)10-37-26-24(34)21(31)18(9-28)40-26/h2-7,16,18-19,21-29,31-35H,8-10H2,1H3/t16?,18-,19+,21-,22+,23-,24+,25+,26+,27+/m0/s1 7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 580.53 BXGC0001170 5,6,7,4'-Tetrahydroxyflavanone 6,7-diglucoside C27H32O16 YIVXUBJSZSRYMU-BPQPTMSLSA-N OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2/t12?,15-,16-,18-,19-,21+,22+,23-,24-,26-,27+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,4-dihydro-2H-1-benzopyran-4-one 612.53 BXGC0001171 5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside C24H28N2O IKTUDKBXMZIAIC-UHFFFAOYSA-N CN1C2=CC=CC=C2C(C)(C)C11OC2C(=C1)N(C)C1=CC=CC=C1C2(C)C InChI=1S/C24H28N2O/c1-22(2)16-11-7-9-13-18(16)25(5)20-15-24(27-21(20)22)23(3,4)17-12-8-10-14-19(17)26(24)6/h7-15,21H,1-6H3 1',3',3',4,9,9-hexamethyl-1',3',9,9a-tetrahydro-4H-spiro[furo[3,2-b]quinoline-2,2'-indole] 360.49 340816 BXGC0001172 Xanthoangelol F C26H30O4 XBFSDEKOTLYPJU-SXZUIPJJSA-N COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1C\C=C(/C)CCC=C(C)C InChI=1S/C26H30O4/c1-18(2)6-5-7-19(3)8-14-23-25(30-4)17-15-22(26(23)29)24(28)16-11-20-9-12-21(27)13-10-20/h6,8-13,15-17,27,29H,5,7,14H2,1-4H3/b16-11+,19-8+ (2E)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-4-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one 406.51 6479088 50352811 CHEMBL1722838 BXGC0001173 Xanthoangelol G C26H30O5 NYGYGFOLOACYGB-NKUGMWFWSA-N COC1=CC=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1C\C=C(/C)CCC(O)C(C)=C InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+ (2E)-1-{2-hydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-4-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one 422.51 42607536 50352812 CHEMBL1823414 BXGC0001174 Xanthoangelol H C21H22O5 BLZMHRPUJFCGIJ-UXBLZVDNSA-N COC1=C2CC(O)C(C)(C)OC2=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+ (2E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 354.4 6479089 CHEMBL1733408 BXGC0001175 Tinctormine C9H12N6O4S PRJLAFYIJBKNFG-ZSOIEALJSA-N CC(=O)NC(CSN\N=C1/N=CN=C1C(N)=O)C(O)=O InChI=1S/C9H12N6O4S/c1-4(16)13-5(9(18)19)2-20-15-14-8-6(7(10)17)11-3-12-8/h3,5,15H,2H2,1H3,(H2,10,17)(H,13,16)(H,18,19)/b14-8- 3-({2-[(4Z)-5-carbamoyl-4H-imidazol-4-ylidene]hydrazin-1-yl}sulfanyl)-2-acetamidopropanoic acid 300.29 BXGC0001176 2'-Hydroxy-4'-methoxydihydrochalcone C16H16O3 FQCZZYGBJVMLOG-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C(=O)CCC1=CC=CC=C1 InChI=1S/C16H16O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,18H,7,10H2,1H3 1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropan-1-one 256.3 1214726 CHEMBL1698547 BXGC0001177 2'-Methoxy-4'-hydroxydihydrochalcone C16H16O3 CSEOFFVAVSWEAR-UHFFFAOYSA-N COC1=C(C=CC(O)=C1)C(=O)CCC1=CC=CC=C1 InChI=1S/C16H16O3/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,17H,7,10H2,1H3 1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one 256.3 42607666 BXGC0001178 Cyanidin 3-(3-glucosyl-6-malonylglucoside) 4'-glucoside C38H47O22 QYFIWOPASKQLKB-AVFAFASWSA-O OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=C)CC(O)=C)O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C38H46O22/c1-13(41)5-14(2)53-12-25-28(47)35(60-37-32(51)30(49)27(46)24(11-40)58-37)33(52)38(59-25)56-22-9-17-18(43)7-16(42)8-21(17)54-34(22)15-3-4-20(19(44)6-15)55-36-31(50)29(48)26(45)23(10-39)57-36/h3-4,6-9,23-33,35-40,45-52H,1-2,5,10-12H2,(H3- 3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-y 855.77 131750956 BXGC0001179 Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside C38H47O22 SETBQKBFKLYAIX-AVFAFASWSA-O OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=C)CC(O)=C)O[C@@H](OC3=CC4=[O+]C(=C(O)C=C4C(O)=C3)C3=CC(O)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C38H46O22/c1-13(41)5-14(2)53-12-25-28(47)35(60-37-32(51)30(49)27(46)24(11-40)58-37)33(52)38(59-25)54-16-7-18(42)17-9-20(44)34(55-22(17)8-16)15-3-4-21(19(43)6-15)56-36-31(50)29(48)26(45)23(10-39)57-36/h3-4,6-9,23-33,35-40,45-52H,1-2,5,10-12H2,(H3- 7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-{[(4-hydroxypenta-1,4-dien-2-yl)oxy]methyl}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-y 855.77 BXGC0001180 Delphinidin 3-[6-(4-(Z)-p-coumarylrhamnosyl)glucoside] 5-glucoside C42H47O23 YLRJRFOZRJMCAN-HELXGBBCSA-O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C/C1=CC=C(O)C=C1 InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,5 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-tr 919.81 23724701 BXGC0001181 Delphinidin 3-glucoside 5-(6''-malonylglucoside) C30H33O20 SQHCKWQREIIDPL-YEQKKNNOSA-O OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)30(49-17)48-16-5-11-14(46-28(16)9-1-12(33)21(38)13(34)2-9)3-10(32)4-15(11)47-29-27(44)25(42)23(40)18(50-29)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23- 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 713.57 11972329 BXGC0001182 Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside C45H53O24 VEUBIJCEGPLGKZ-WXIIDWJUSA-O COC1=CC(\C=C\C(=O)O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[O+]=C4C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)=CC=C1O InChI=1S/C45H52O24/c1-17-41(69-31(49)8-6-18-5-7-22(48)25(9-18)59-2)37(55)40(58)43(63-17)62-16-30-34(52)36(54)39(57)45(68-30)66-28-14-21-23(64-42(28)19-10-26(60-3)32(50)27(11-19)61-4)12-20(47)13-24(21)65-44-38(56)35(53)33(51)29(15-46)67-44/h5-14,17,29-30,3 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy 977.89 BXGC0001183 Pelargonidin 3-O-[2-O-(6-O-(E)-feruloyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) C43H49O23 UGTGIJBSJYTLCT-FRWPPZSRSA-O COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)35(54)38(57)42(65-29)66-40-36(55)32(51)28(15-45)64-43(40)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,5 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(h 933.84 5320456 BXGC0001184 Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-caffeoyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) C51H53O26 VFGAHYZGQSWYGB-RPCOPJSUSA-O OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC(O)=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C51H52O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-5-7-24(53)8-6-23)73-51-48(44(66)41(63)36(76-51)20-70-38(60)12-4-22-2-10-28(56)30(58)14-22)77-50-46(68)43(65)40(62)35(75-50)19-69-37(59)11-3-21-1-9-27(55)2 3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S, 1081.95 21633798 BXGC0001185 Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-caffeoyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) C52H55O26 RGYSDPXLNRDNJW-NELIWPSSSA-O COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC(O)=C(O)C=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)70-20-36-41(62)44(65)47(68)51(76-36)78-49-45(66)42(63)37(21-71-38(59)12-4-22-2-10-28(56)30(58)14-22)77-52(49)74-34-18-27-31(72-48(34)24-6-8-25(54)9-7-24)16-26(55)17-32(27)73-50-46(67)43(64)40(61)3 3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5- 1095.98 11968831 BXGC0001186 Pelargonidin 3-O-[2-O-beta-D-glucopyranosyl-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) C42H47O22 ABHFLYVGOLPRKB-GXKMNUNHSA-O OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\C3=CC=C(O)C=C3)O[C@H]2OC2=C([O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H, 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth 903.81 BXGC0001187 Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) C51H53O25 NXQRKXWUDSNQGA-RPCOPJSUSA-O OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(5 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4 1065.95 11968832 BXGC0001188 Pelargonidin 3-O-[2-O-(6-(E)-caffeoyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) C52H55O26 GLVCXPXHQUEMAZ-NELIWPSSSA-O COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC=C(O)C=C3)[C@H](O[C@@H]3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=C1 InChI=1S/C52H54O26/c1-69-33-15-23(3-11-29(33)57)5-13-39(60)71-21-37-42(63)45(66)49(78-51-47(68)44(65)41(62)36(76-51)20-70-38(59)12-4-22-2-10-28(56)30(58)14-22)52(77-37)74-34-18-27-31(72-48(34)24-6-8-25(54)9-7-24)16-26(55)17-32(27)73-50-46(67)43(64)40(61)3 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5- 1095.98 11968833 BXGC0001189 Pelargonidin 3-O-[2-O-(6-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-p-coumaroyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) C52H55O25 XOXJWVANDYFNOK-NELIWPSSSA-O COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O InChI=1S/C52H54O25/c1-68-33-16-24(4-13-30(33)57)6-15-39(59)69-21-36-41(61)44(64)47(67)51(75-36)77-49-45(65)42(62)37(22-70-38(58)14-5-23-2-9-26(54)10-3-23)76-52(49)73-34-19-29-31(71-48(34)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)43(63)40(60)35(2 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2 1079.98 5320452 BXGC0001190 Pelargonidin 3-O-[2-O-(2-(E)-feruloyl-beta-D-glucopyranosyl)-6-O-(E)-feruloyl-beta-D-glucopyranoside] 5-O-(beta-D-glucopyranoside) C53H57O26 LZPCMSSPGICVAG-RJPLGMEXSA-O COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O InChI=1S/C53H56O26/c1-69-33-15-23(3-11-29(33)58)5-13-39(60)71-22-38-43(64)46(67)50(79-53-49(45(66)42(63)37(21-55)76-53)78-40(61)14-6-24-4-12-30(59)34(16-24)70-2)52(77-38)74-35-19-28-31(72-48(35)25-7-9-26(56)10-8-25)17-27(57)18-32(28)73-51-47(68)44(65)41(6 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydr 1110 BXGC0001191 Petunidin 3-O-[6-O-(4-O-(E)-caffeoyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside C43H49O24 JUOSIPJKJLUJCA-RPFRYSCCSA-O COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C43H48O24/c1-15-39(67-29(49)6-4-16-3-5-20(46)21(47)7-16)35(55)38(58)41(61-15)60-14-28-32(52)34(54)37(57)43(66-28)64-26-12-19-23(62-40(26)17-8-22(48)30(50)25(9-17)59-2)10-18(45)11-24(19)63-42-36(56)33(53)31(51)27(13-44)65-42/h3-12,15,27-28,31-39,4 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hy 949.83 BXGC0001192 Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] C44H51O24 DRHJNTXFDTWQRV-IPIPOWCHSA-O COC1=C(O)C=C(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC(OC)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=C1 InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-23(59-2)21(47)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-24(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-25(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-4 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy 963.86 BXGC0001193 (Cyanidin 3-O-(3-O-acetyl-beta-glucoside) (kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate C58H59O37 YERRMQLRUTYSSR-VHDGMHTISA-O OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](OC(O)=O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2) InChI=1S/C58H58O37/c59-14-30-36(69)40(73)44(77)54(88-30)94-52-41(74)37(70)31(15-60)89-57(52)92-49-39(72)35-26(66)10-21(11-28(35)86-47(49)17-1-4-19(61)5-2-17)84-56-51(43(76)42(75)50(93-56)53(79)80)91-34(68)13-33(67)83-16-32-38(71)48(95-58(81)82)45(78)55(90 3-{[(2S,3R,4S,5R,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]- 1348.07 BXGC0001194 (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate C57H59O35 YNAGDGFNQJEKFF-HDRGTTCUSA-O OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H]( InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29 3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]- 1304.06 BXGC0001195 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside C24H21O12 AXDSYHMPWOHFSW-KXJGTOPRSA-O OC[C@H]1O[C@@H](OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC=C(O)C=C2)=C34)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H20O12/c25-8-16-18(28)19(29)20(30)24(35-16)36-22-12-7-15(23(31)32)33-13-5-11(27)6-14(17(12)13)34-21(22)9-1-3-10(26)4-2-9/h1-7,16,18-20,24-25,28-30H,8H2,(H2-,26,27,31,32)/p+1/t16-,18-,19+,20-,24+/m1/s1 7-carboxy-11-hydroxy-3-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 501.42 BXGC0001196 Epiafzelechin-(4alpha->8)-pelargonidin 3'-glucoside C36H33O15 UCHHYHHTRCIREP-HDRWLXGWSA-O OC[C@H]1O[C@@H](OC2=CC3=C([O+]=C2C2=CC=C(O)C=C2)C(C2[C@@H](O)[C@H](OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C=C2)=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C36H32O15/c37-13-25-29(44)31(46)32(47)36(50-25)49-24-11-19-20(41)12-22(43)27(35(19)51-33(24)14-1-5-16(38)6-2-14)28-26-21(42)9-18(40)10-23(26)48-34(30(28)45)15-3-7-17(39)8-4-15/h1-12,25,28-32,34,36-37,44-47H,13H2,(H5-,38,39,40,41,42,43)/p+1/t25-,2 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 705.64 BXGC0001197 Catechin-(4alpha->8)-pelargonidin 3'-glucoside C36H33O16 GYFCZBFMXPYBAY-KRNRNQEZSA-O OC[C@H]1O[C@@H](OC2=CC3=C([O+]=C2C2=CC=C(O)C=C2)C([C@H]2[C@@H](O)[C@H](OC4=C2C(O)=CC(O)=C4)C2=CC(O)=C(O)C=C2)=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C36H32O16/c37-12-25-29(45)31(47)32(48)36(51-25)50-24-10-17-19(41)11-22(44)27(35(17)52-33(24)13-1-4-15(38)5-2-13)28-26-21(43)8-16(39)9-23(26)49-34(30(28)46)14-3-6-18(40)20(42)7-14/h1-11,25,28-32,34,36-37,45-48H,12H2,(H6-,38,39,40,41,42,43,44)/p+1/ 8-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 721.64 21579191 BXGC0001198 Afzelechin-(4alpha->8)-pelargonidin 3-O-beta-glucopyranoside C36H33O15 UCHHYHHTRCIREP-IEPQWAIVSA-O OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C(C4[C@H](O)[C@H](OC5=C4C(O)=CC(O)=C5)C4=CC=C(O)C=C4)=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C36H32O15/c37-13-25-29(44)31(46)32(47)36(50-25)49-24-11-19-20(41)12-22(43)27(35(19)51-33(24)14-1-5-16(38)6-2-14)28-26-21(42)9-18(40)10-23(26)48-34(30(28)45)15-3-7-17(39)8-4-15/h1-12,25,28-32,34,36-37,44-47H,13H2,(H5-,38,39,40,41,42,43)/p+1/t25-,2 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 705.64 BXGC0001199 3,3'-Dihydroxy-4,5-dimethoxybibenzyl C19H14N2O VLEVIOBDMUPMGI-UHFFFAOYSA-N CC1=CC=CC(=C1)C1=NN=C(O1)C1=CC=CC2=CC=CC=C12 InChI=1S/C19H14N2O/c1-13-6-4-9-15(12-13)18-20-21-19(22-18)17-11-5-8-14-7-2-3-10-16(14)17/h2-12H,1H3 2-(3-methylphenyl)-5-(naphthalen-1-yl)-1,3,4-oxadiazole 286.33 259799 CHEMBL1700070 BXGC0001200 3-Hydroxy-4-isopentenyl-5-methoxybibenzyl-2-carboxylic acid C21H24O4 CTNFTPUIYFUXBE-UHFFFAOYSA-N COC1=CC(CCC2=CC=CC=C2)=C(C(O)=O)C(O)=C1CC=C(C)C InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24) 2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid 340.41 17950432 YFE 91427 CHEMBL491820 BXGC0001201 3-Hydroxy-5-methoxystilbene-2-carboxylic acid C16H14O4 PICDNGANOHNCPT-BQYQJAHWSA-N COC1=CC(O)=C(C(O)=O)C(\C=C\C2=CC=CC=C2)=C1 InChI=1S/C16H14O4/c1-20-13-9-12(15(16(18)19)14(17)10-13)8-7-11-5-3-2-4-6-11/h2-10,17H,1H3,(H,18,19)/b8-7+ 2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoic acid 270.28 67322417 CHEMBL3596974 BXGC0001202 4-Methoxy-3,3',5-trihydroxybibenzyl C20H23N5O2S QXSSXKUBUFTBPN-UHFFFAOYSA-N NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=CC=CC=C2N=C1N1CCCCCC1 InChI=1S/C20H23N5O2S/c21-15-9-11-16(12-10-15)28(26,27)24-19-20(25-13-5-1-2-6-14-25)23-18-8-4-3-7-17(18)22-19/h3-4,7-12H,1-2,5-6,13-14,21H2,(H,22,24) 4-amino-N-[3-(azepan-1-yl)quinoxalin-2-yl]benzene-1-sulfonamide 397.49 389572 CHEMBL1975407 BXGC0001203 5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene C37H47N3O7 QRTAICOFOHHOKD-UHFFFAOYSA-N CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1 InChI=1S/C37H47N3O7/c1-26(2)21-31(35(43)46-24-29-19-13-8-14-20-29)39-33(41)30(22-27-15-9-6-10-16-27)38-34(42)32(40-36(44)47-37(3,4)5)25-45-23-28-17-11-7-12-18-28/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,42)(H,39,41)(H,40,44) benzyl 2-{2-[3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanamido]-3-phenylpropanamido}-4-methylpentanoate 645.79 382711 CHEMBL1972145 BXGC0001204 3-Isopentadienyl-3',4,5'-trihydroxystilbene C19H18O3 MNTCXQWBUINPSP-JLVHPEPXSA-N CC(=C)\C=C\C1=C(O)C=CC(\C=C\C2=CC(O)=CC(O)=C2)=C1 InChI=1S/C19H18O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-12,20-22H,1H2,2H3/b5-4+,7-3+ 5-[(E)-2-{4-hydroxy-3-[(1E)-3-methylbuta-1,3-dien-1-yl]phenyl}ethenyl]benzene-1,3-diol 294.34 14031069 BXGC0001205 2'',6''-O-Diacetyloninin C9H12N4O2 BQADMILWYUBNTA-XNCJUZBTSA-N C[C@H](O)[C@H](O)C1=NC2=CN=CN=C2NC1 InChI=1S/C9H12N4O2/c1-5(14)8(15)6-3-11-9-7(13-6)2-10-4-12-9/h2,4-5,8,14-15H,3H2,1H3,(H,10,11,12)/t5-,8-/m0/s1 (1R,2S)-1-(7,8-dihydropteridin-6-yl)propane-1,2-diol 208.22 441045 BXGC0001206 (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid C59H96O26 SOUGUYQVKJLLLQ-OPHZAVDESA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]2CC(C)(C)CC3C4=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(O)=O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C) InChI=1S/C59H96O26/c1-23-33(63)37(67)42(72)49(77-23)83-45-35(65)27(62)21-76-51(45)81-32-19-54(3,4)18-26-25-10-11-30-56(6)14-13-31(57(7,22-61)29(56)12-15-59(30,9)58(25,8)17-16-55(26,32)5)80-53-47(41(71)40(70)44(82-53)48(74)75)85-52-46(39(69)36(66)28(20-60) (2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14 1221.38 10235652 BXGC0001207 (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid C60H98O27 GMIGRWUYBKCOSQ-MGVXFCDQSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2CC(C)(C)CC3C4=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(O)=O)[C@@](C)(CO)C6CC[C@@]5(C) InChI=1S/C60H98O27/c1-23-33(64)37(68)43(74)50(78-23)85-46-39(70)35(66)27(20-61)80-52(46)83-32-19-55(3,4)18-26-25-10-11-30-57(6)14-13-31(58(7,22-63)29(57)12-15-60(30,9)59(25,8)17-16-56(26,32)5)82-54-48(42(73)41(72)45(84-54)49(76)77)87-53-47(40(71)36(67)28( (2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a 1251.4 10148674 BXGC0001208 3-O-(beta-D-Glucopyranosyl)-soyasapogenol B C36H60O8 SOMDRJIVEKIXDG-DNKSPJKBSA-N CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@@]34C)C2C1 InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-26(44-30-29(42)28(41)27(40)22(18-37)43-30)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)25(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25-,26+,27-,28+,29-,30+,32-,33+,34+,35-,36-/m1/s1 (2R,3R,4S,5S,6R)-2-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 620.86 BXGC0001209 (+)-2,3-Dihydro-9-hydroxy-2[1-(6-sinapinoyl)beta-D-glucosyloxy-1-methylethyl]-7H-furo[3,2-g][1]benzopyran-7-one C31H34O14 IVHSSCUMYDHEGB-XRTQGIEQSA-N COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC(C)(C)[C@H]3CC4=CC5=C(OC(=O)C=C5)C(O)=C4O3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O InChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+/t19-,20-,24-,25+,26-,30+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[(2R)-9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 630.59 BXGC0001210 7,4'-Dimethoxyflavone C17H14O4 LGTXUFBDCDFQIU-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=CC=C(OC)C=C2O1 InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)16-10-15(18)14-8-7-13(20-2)9-17(14)21-16/h3-10H,1-2H3 7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 282.29 466269 50310184 CHEMBL16442 BXGC0001211 Delphinidin 3-(3''-p-coumaroylglucoside) C30H27O14 NZVJDUGETACNKD-XMIMKILASA-O OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H]1O InChI=1S/C30H26O14/c31-12-23-26(39)29(44-24(37)6-3-13-1-4-15(32)5-2-13)27(40)30(43-23)42-22-11-17-18(34)9-16(33)10-21(17)41-28(22)14-7-19(35)25(38)20(36)8-14/h1-11,23,26-27,29-31,39-40H,12H2,(H5-,32,33,34,35,36,37,38)/p+1/t23-,26-,27-,29+,30-/m1/s1 3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 611.53 131750957 BXGC0001212 Jacquinelin C15H18O4 SNIFBMIPCYBVSS-LMVZTGKYSA-N [H][C@@]12CCC(C)=C3C(=O)C=C(CO)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2C InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1 (3S,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 262.3 14163574 CHEMBL448636 BXGC0001213 Crepidiaside B C21H28O9 BUHZTPLXMFRPCK-CKCUUXPSSA-N [H][C@@]12CCC(C)=C3C(=O)C=C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2C InChI=1S/C21H28O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,9,11,13,15-19,21-22,24-26H,3-4,6-7H2,1-2H3/t9-,11-,13+,15-,16+,17-,18+,19-,21+/m0/s1 (3S,3aS,9aS,9bS)-3,6-dimethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 424.44 101683332 BXGC0001214 Apo-10'-zeaxanthinal C27H36O2 HQPQTQQUHPFUOA-JNOJMRGUSA-N C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+ (2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal 392.57 87443544 BXGC0001215 Apo-12'-zeaxanthinal C25H34O2 PAUIQDPAEDELMC-HEZGKBSMSA-N [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@@]([H])(O)CC1(C)C)/C(/[H])=C(\C)C=O InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1 (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal 366.55 11100652 BXGC0001216 Apo-14'-zeaxanthinal C22H30O2 BCNPTKKIVMTZFO-UWYNECTCSA-N O=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1 (2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal 326.47 101716226 QVM BXGC0001217 Apo-15-zeaxanthinal C20H28O2 QPRQNCDEPWLQRO-ZCEAMUHZSA-N O=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 (2E,4E,6E,8E)-9-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal 300.44 25229573 BXGC0001218 Apo-13-zeaxanthinone C18H26O2 JLNMEHQAHDSEEE-YSAUQHOWSA-N O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(C)=O)C(C)(C)C1 InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-10,16,20H,11-12H2,1-5H3/b8-6+,10-9+,13-7+/t16-/m1/s1 (3E,5E,7E)-8-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-6-methylocta-3,5,7-trien-2-one 274.4 44482347 BXGC0001219 Apo-11-zeaxanthinal C15H22O2 YMYPOEDCYSNBAO-NECKEDLISA-N O=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C15H22O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-8,13,17H,9-10H2,1-4H3/b6-5+,11-7+/t13-/m1/s1 (2E,4E)-5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3-methylpenta-2,4-dienal 234.33 101148957 BXGC0001220 Apo-9-zeaxanthinone C13H20O2 HFRZSVYKDDZRQY-MVIFTORASA-N O[C@@H]1CC(C)=C(\C=C\C(C)=O)C(C)(C)C1 InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1 (3E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one 208.3 11127505 BXGC0001221 Apo-12'-capsorubinal C25H34O3 MWEPRWWNHJVNMU-KNWYRSANSA-N O=C\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1 (2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenal 382.54 10215903 BXGC0001222 Apo-8'-capsorubinal C30H40O3 VDGWCWMBBJYECQ-QNKNFTFASA-N O=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-28(33)30(7)21-27(32)20-29(30,5)6/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,30-/m0/s1 (2E,4E,6E,8E,10E,12E,14E,16E)-18-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,6,11,15-tetramethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenal 448.64 101716228 BXGC0001223 9,9'-Diapo-10,9'-retro-carotene-9,9'-dione C18H22O2 QZHDVYDCBCWFDS-VQWIOURXSA-N CC(=O)\C=C\C=C(/C)\C=C\C=C\C(\C)=C\C=C\C(C)=O InChI=1S/C18H22O2/c1-15(11-7-13-17(3)19)9-5-6-10-16(2)12-8-14-18(4)20/h5-14H,1-4H3/b9-5+,10-6+,13-7+,14-8+,15-11+,16-12+ (3E,5E,7E,9E,11E,13E)-6,11-dimethylhexadeca-3,5,7,9,11,13-hexaene-2,15-dione 270.37 101716227 BXGC0001224 Deepoxyneoxanthin C40H56O3 GRSPARSXNHKGDG-UKFPYSNVSA-N O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=[C@]=C2C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C1 InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37-39(8,9)27-35(42)28-40(37,10)43/h11-23,34-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t24-,34+,35-,40+/m (1R,3S)-6-[(1M,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol 584.87 BXGC0001225 (3S,5R,8S)-5,8-Epoxy-5,8-dihydro-beta,beta-caroten-3-ol C40H56O2 DCWLOCNJVDYFMA-TWQKQLNXSA-N O[C@@H]1C[C@@]2(C)O[C@@H](C=C2C(C)(C)C1)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C40H56O2/c1-29(18-13-19-31(3)23-24-35-32(4)22-15-25-38(35,6)7)16-11-12-17-30(2)20-14-21-33(5)36-26-37-39(8,9)27-34(41)28-40(37,10)42-36/h11-14,16-21,23-24,26,34,36,41H,15,22,25,27-28H2,1-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-2 (2S,6S,7aR)-4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 568.87 15847405 BXGC0001226 (5R,5'R,6S,6'S)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene C40H56O2 JMZDCQZKLCHTFI-HPLZOGFXSA-N C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)CCCC2(C)C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-29-39-35(5,6)25-15-27-37(39,9)41-39)17-11-12-18-32(2)20-14-22-34(4)24-30-40-36(7,8)26-16-28-38(40,10)42-40/h11-14,17-24,29-30H,15-16,25-28H2,1-10H3/b12-11+,19-13+,20-14+,29-23+,30-24+,31-17+,32-18+,33-21+,34-22+/t3 (1S,6R)-2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane 568.87 13963136 BXGC0001227 (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal C30H40O3 TUSQPOXZYYVVMH-WMRQXDNJSA-N O=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,29+,30-/m0/s1 (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal 448.64 BXGC0001228 Mycorradicin C14H16O4 UXBCAWHJMZPSBQ-HBPHNZTASA-N C\C(\C=C\C(O)=O)=C/C=C/C=C(\C)/C=C/C(O)=O InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/b4-3+,9-7+,10-8+,11-5+,12-6+ (2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaenedioic acid 248.27 6444309 BXGC0001229 (9Z)-beta,beta-Carotene C40H56 OENHQHLEOONYIE-BVZAMQQESA-N C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+ 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene 536.89 9828626 BXGC0001230 (13Z)-Lycopene C40H56 OAIJSZIZWZSQBC-FZXCKFLSSA-N CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21-,36-22+,37-27+,38-28+,39-29+,40-30+ (6E,8E,10E,12E,14Z,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene 536.87 6440310 BXGC0001231 (15Z)-Lycopene C40H56 OAIJSZIZWZSQBC-XKKDEUFYSA-N CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11-,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ (6E,8E,10E,12E,14E,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene 536.87 6440363 BXGC0001232 (8'R)-Neochrome C41H58O3 CLGFMDWNSYMFRK-NMRGWMEGSA-N C[C@@H]1C[C@@]2(C)O[C@H](C=C2C(C)(C)C1)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=[C@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-39(8,9)27-34(42)28-40(36,10)43)16-12-13-17-30(2)20-15-21-33(5)35-24-37-38(6,7)25-32(4)26-41(37,11)44-35/h12-22,24,32,34-35,42-43H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,33-21+/t23-,32-,34-, (1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-4,4,6,7a-tetramethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol 598.9 BXGC0001233 Oxoxylopine C18H11NO4 WLXLLQQGGGHOMA-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1=C3C(C=CN=C3C2=O)=CC2=C1OCO2 InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-7H,8H2,1H3 16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-13-one 305.28 97622 CHEMBL389400 BXGC0001234 7-Acetylintermedine C17H27NO6 RKDOFSJTBIDAHX-CYHLAULCSA-N CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12 InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1 [(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 341.4 3035235 BXGC0001235 Rutalexin C11H8N2O2S NJGJFPPBMOBRGB-UHFFFAOYSA-N CN1C(=O)SC2=C(C3=CC=CC=C3N2)C1=O InChI=1S/C11H8N2O2S/c1-13-10(14)8-6-4-2-3-5-7(6)12-9(8)16-11(13)15/h2-5,12H,1H3 3-methyl-2H,3H,4H,9H-[1,3]thiazino[6,5-b]indole-2,4-dione 232.26 11195626 BXGC0001236 1-(R)-Phenylethyl beta-D-glucopyranoside C13H20O MQBIZQLCHSZBOI-UHFFFAOYSA-N CC(C)=CCCC1=CCC(CC1)C=O InChI=1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3 4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1-carbaldehyde 192.3 93199 BXGC0001237 3beta-Chlorodehydrocostuslactone C15H17ClO2 XVGIEOUYQLZGPH-PEDHHIEDSA-N [H][C@@]12CCC(=C)[C@]3([H])C[C@H](Cl)C(=C)[C@]3([H])[C@@]1([H])OC(=O)C2=C InChI=1S/C15H17ClO2/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14H,1-6H2/t10-,11-,12-,13-,14-/m0/s1 (3aS,6aR,8S,9aR,9bS)-8-chloro-3,6,9-trimethylidene-dodecahydroazuleno[4,5-b]furan-2-one 264.75 10659317 BXGC0001238 3-Methoxy-4-hydroxyphenylacetic acid C9H10O4 QRMZSPFSDQBLIX-UHFFFAOYSA-N COC1=CC(CC(O)=O)=CC=C1O InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) 2-(4-hydroxy-3-methoxyphenyl)acetic acid 182.17 1738 YTX CHEMBL1562 BXGC0001239 5beta,19-Epoxy-19-methoxycucurbita-6,23(E)-diene-3beta,25-diol C31H50O4 LZKVXEZYUAJCDF-UQHQDSPHSA-N CO[C@@H]1O[C@]23C=C[C@@]4([H])[C@]5(C)CC[C@]([H])([C@H](C)C\C=C\C(C)(O)C)[C@@]5(C)CCC14[C@]2([H])CC[C@H](O)C3(C)C InChI=1S/C31H50O4/c1-20(10-9-15-26(2,3)33)21-13-16-29(7)22-14-17-31-23(11-12-24(32)27(31,4)5)30(22,25(34-8)35-31)19-18-28(21,29)6/h9,14-15,17,20-25,32-33H,10-13,16,18-19H2,1-8H3/b15-9+/t20-,21-,22+,23+,24+,25-,28-,29+,30?,31-/m1/s1 (1R,4S,5S,8R,9R,13S,16S,19R)-8-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-2-en-16-ol 486.73 BXGC0001240 Basilimoside C36H60O6 FNGFDRHLEQKDDQ-CMFUQAQTSA-N CCC(\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)C InChI=1S/C36H60O6/c1-8-22(34(3,4)5)10-9-21(2)26-13-14-27-25-12-11-23-19-24(15-17-35(23,6)28(25)16-18-36(26,27)7)41-33-32(40)31(39)30(38)29(20-37)42-33/h9-11,21-22,24-33,37-40H,8,12-20H2,1-7H3/b10-9+/t21-,22?,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,35+,36- (2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 588.86 16655785 BXGC0001241 Basilol C37H52O4 CQHCJXYZMUYPIT-GBVPUKILSA-N [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC1=CC=C(C=O)C=C1 InChI=1S/C37H52O4/c1-32(2)18-20-37(31(40)41-25-10-8-24(23-38)9-11-25)21-19-35(6)26(27(37)22-32)12-13-29-34(5)16-15-30(39)33(3,4)28(34)14-17-36(29,35)7/h8-12,23,27-30,39H,13-22H2,1-7H3/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1 4-formylphenyl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 560.81 16655699 BXGC0001242 Carthamoside A1 C19H26O6 DWCYZAGYVGTNEU-PYUPSREBSA-N C\C=C/C#CC#CCCCO[C@@H]1O[C@]2([H])COC(C)(C)O[C@@]2([H])[C@H](O)[C@H]1O InChI=1S/C19H26O6/c1-4-5-6-7-8-9-10-11-12-22-18-16(21)15(20)17-14(24-18)13-23-19(2,3)25-17/h4-5,14-18,20-21H,10-13H2,1-3H3/b5-4-/t14-,15-,16-,17-,18-/m1/s1 (4aR,6R,7R,8R,8aS)-6-[(8Z)-dec-8-en-4,6-diyn-1-yloxy]-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol 350.41 101412415 BXGC0001243 Chakaflavonoside A C48H58O27 CIKCLUGAOKEOQY-BVVCZVLZSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C48H58O27/c1-17-30(56)41(73-46-37(63)35(61)31(57)25(14-49)69-46)39(65)45(67-17)66-16-27-33(59)42(74-47-38(64)36(62)32(58)26(15-50)70-47)44(72-28(55)11-4-18-2-7-20(51)8-3-18)48(71-27)75-43-34(60)29-23(54)12-22(53)13-24(29)68-40(43)19-5-9-21(52)10- (2S,3R,4S,5R,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-5-hydroxy-4-{[(2S,3R 1066.96 BXGC0001244 Chakanoside I C14H18O7 CJQCIXJPXYAJCU-RKQHYHRCSA-N OC[C@H]1O[C@@H](OCC(=O)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C14H18O7/c15-6-10-11(17)12(18)13(19)14(21-10)20-7-9(16)8-4-2-1-3-5-8/h1-5,10-15,17-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1 1-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethan-1-one 298.29 91412699 BXGC0001245 Chakasaponin I C59H92O26 PJXRLTHWHNMGKR-DXRXPCMFSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H]( InChI=1S/C59H92O26/c1-11-24(2)49(75)85-46-47(78-25(3)62)59(23-61)27(18-54(46,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)65)80-53-45(84-51-40(71)38(69)37(68)30(20-60)79-51)42(41(72)43(82-53)48(73)74)81-52-44(36(67)29(64)22-7 (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4 1217.35 BXGC0001246 Chakasaponin II C62H96O27 PGWPRNGBVSFHFT-AMXNJYRPSA-N OC[C@H]1O[C@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(=O)C(\C)=C\C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[ InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(6 (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4 1273.41 BXGC0001247 Chakasaponin III C59H92O27 ALNMSNPPPNTJEF-BNYZBEEESA-N [H]\C(C)=C(\C)C(=O)O[C@@]1([H])[C@]([H])(OC(C)=O)[C@]2(CO)[C@]([H])(O)[C@]([H])(O)[C@]3(C)C(=CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O[C@]7([H])OC[C@@]([H])(O)[C@ InChI=1S/C59H92O27/c1-11-23(2)49(76)86-46-47(79-24(3)62)59(22-61)26(18-54(46,4)5)25-12-13-31-56(8)16-15-32(55(6,7)30(56)14-17-57(31,9)58(25,10)44(72)45(59)73)81-53-43(85-51-38(70)36(68)35(67)29(19-60)80-51)40(39(71)41(83-53)48(74)75)82-52-42(34(66)28(64)2 (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3 1233.36 56675661 CHEMBL1835850 BXGC0001248 Chakasaponin V C63H98O27 DEKODVOGMCTSPQ-NLCPZRSPSA-N OC[C@H]1O[C@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(=O)C(\C)=C\C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C InChI=1S/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36( (2S,3S,4S,5R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2E)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4 1287.44 BXGC0001249 Chakasaponin VI C25H28O4 PEKZTKWPHQWTIM-KPKJPENVSA-N CC(C)=CCC1=CC(\C=C\C(=O)C2=CC=C(O)C=C2O)=CC(CC=C(C)C)=C1O InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+ (2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one 392.49 5281219 50370984 CHEMBL508727 BXGC0001250 Cichorioside B C21H28O10 ZEMSXERQBUSFBA-YNZHIRHJSA-N [H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]21[H] InChI=1S/C21H28O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,8,10,12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,10-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1 (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 440.44 101701639 BXGC0001251 Cichorioside C C21H32O9 JSOWYWSOJSNXRV-APXACOEDSA-N CC1C2C(OC1=O)C=C(C)C(C\C=C(C)/CC2O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4-,10-7- 4-hydroxy-3,6,10-trimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one 428.47 BXGC0001252 Cichorioside D C27H38O13 AIDJHLWRZXMPHP-RSKPTRBOSA-N C[C@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(COC1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=CC3=O InChI=1S/C27H38O13/c1-9-4-5-13-10(2)25(35)40-24(13)17-12(6-14(28)16(9)17)7-36-27-23(34)21(32)19(30)15(39-27)8-37-26-22(33)20(31)18(29)11(3)38-26/h6,10-11,13,15,17-24,26-27,29-34H,4-5,7-8H2,1-3H3/t10-,11-,13-,15+,17-,18-,19+,20+,21-,22+,23+,24-,26+,27?/m0/ (3S,3aS,9aS,9bS)-3,6-dimethyl-9-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 570.58 BXGC0001253 Cichorioside F C21H28O10 VPJIBVRZDKWNNF-YHMCHQIZSA-N [H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@]21[H] InChI=1S/C21H28O10/c1-8-3-11(24)15-9(2)20(28)30-18(15)16-10(4-12(25)14(8)16)6-29-21(7-23)19(27)17(26)13(5-22)31-21/h4,9,11,13,15-19,22-24,26-27H,3,5-7H2,1-2H3/t9-,11-,13+,15+,16-,17+,18-,19-,21+/m0/s1 (3S,3aR,4S,9aS,9bR)-9-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-hydroxy-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 440.44 102476813 BXGC0001254 Cichorioside G C21H28O10 NUAIXFCSBZGUAF-PNSMZNPGSA-N [H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@H](CC(C)=C1C(=O)C=C(CO)[C@]21[H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C21H28O10/c1-7-3-11(29-21-18(27)17(26)16(25)12(6-23)30-21)14-8(2)20(28)31-19(14)15-9(5-22)4-10(24)13(7)15/h4,8,11-12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,11-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1 (3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 440.44 102476814 BXGC0001255 Cichorioside H C21H28O10 NKRBYIJSKJPAKV-NLHHRKRESA-N [H][C@@]12C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C3C(=O)C=C(CO)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2C InChI=1S/C21H28O10/c1-7-10-4-12(29-21-18(27)17(26)16(25)13(6-23)30-21)8(2)14-11(24)3-9(5-22)15(14)19(10)31-20(7)28/h3,7,10,12-13,15-19,21-23,25-27H,4-6H2,1-2H3/t7-,10-,12+,13+,15-,16+,17-,18+,19-,21+/m0/s1 (3S,3aS,5R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 440.44 102476815 BXGC0001256 Cichorioside I C21H28O10 POOPERNNBMZLBU-YFVSWLSASA-N [H][C@]12CC(C)=C3C(=O)C=C(COC4OC(CO)C(O)C(O)C4O)[C@]3([H])[C@@H](O)[C@]1([H])[C@H](C)C(=O)O2 InChI=1S/C21H28O10/c1-7-3-11-14(8(2)20(28)30-11)17(25)15-9(4-10(23)13(7)15)6-29-21-19(27)18(26)16(24)12(5-22)31-21/h4,8,11-12,14-19,21-22,24-27H,3,5-6H2,1-2H3/t8-,11-,12?,14+,15-,16?,17-,18?,19?,21?/m0/s1 (3S,3aS,4R,4aS,9aS)-4-hydroxy-3,8-dimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,4aH,7H,9H,9aH-azuleno[6,5-b]furan-2,7-dione 440.44 BXGC0001257 Cichorioside J C22H28O10 PIBJAPSKIWUIOI-ZBVAOOHKSA-N [H][C@]12CCC(=C)[C@@]1([H])[C@@]13OC(=O)C(CCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C1C=C[C@]2(O)CO3 InChI=1S/C22H28O10/c1-10-2-3-13-15(10)22-12(4-6-21(13,28)9-30-22)11(19(27)32-22)5-7-29-20-18(26)17(25)16(24)14(8-23)31-20/h4,6,13-18,20,23-26,28H,1-3,5,7-9H2/t13-,14+,15+,16+,17-,18+,20+,21-,22-/m0/s1 (1R,8R,9S,13S)-8-hydroxy-12-methylidene-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,14-dioxatetracyclo[6.5.2.01,?.0?,13]pentadeca-4,6-dien-3-one 452.45 BXGC0001258 Cichorioside K C21H26O10 SNIHMWOCIZLGDD-YTPJEGOPSA-N [H][C@]12CCC(=C)[C@@]1([H])[C@@]13OC(=O)C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C1C=C[C@]2(CO)O3 InChI=1S/C21H26O10/c1-9-2-3-12-14(9)21-11(4-5-20(12,8-23)31-21)10(18(27)30-21)7-28-19-17(26)16(25)15(24)13(6-22)29-19/h4-5,12-17,19,22-26H,1-3,6-8H2/t12-,13+,14+,15+,16-,17+,19+,20+,21+/m0/s1 (1R,8S,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.01,?.0?,13]tetradeca-4,6-dien-3-one 438.43 BXGC0001259 Cichorioside L C26H40O13 NFLQLYZLVYTURD-YSEMMFJCSA-N [H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@H](C\C(C)=C/C[C@H](O)C(C)=C2)O[C@]1([H])O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C26H40O13/c1-11-4-5-14(28)12(2)7-16-18(13(3)23(33)37-16)15(6-11)38-24-21(31)20(30)19(29)17(39-24)8-35-25-22(32)26(34,9-27)10-36-25/h4,7,13-22,24-25,27-32,34H,5-6,8-10H2,1-3H3/b11-4-,12-7-/t13-,14-,15-,16+,17+,18+,19+,20-,21+,22-,24+,25+,26+/m0/s1 (3S,3aR,4S,9S,11aR)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one 560.59 BXGC0001260 Cichorioside M C21H32O9 HAJGGPOOUMMUSU-SDXATVHFSA-N [H][C@]12CC(C)=CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)\C(C)=C\[C@@H](O)[C@]1([H])[C@H](C)C(=O)O2 InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-12(23)16-11(3)20(27)28-14(16)6-9/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4-,10-7+/t11-,12+,13-,14-,15+,16-,17+,18-,19+,21+/m0/s1 (3S,3aS,4R,7S,11aS)-4-hydroxy-3,6,10-trimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one 428.47 BXGC0001261 Cichorioside N C22H34O8 PBKSUDBCJRZUBN-SNLBVQBNSA-N [H][C@]12CC(=O)[C@@H](C)[C@]1([H])[C@@H](O)C[C@@](C)(C=C)[C@@H]2\C(C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C22H34O8/c1-5-22(4)7-14(25)16-11(3)13(24)6-12(16)17(22)10(2)9-29-21-20(28)19(27)18(26)15(8-23)30-21/h5,9,11-12,14-21,23,25-28H,1,6-8H2,2-4H3/b10-9+/t11-,12+,14+,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1 (1S,3aR,4R,5S,7S,7aR)-5-ethenyl-7-hydroxy-1,5-dimethyl-4-[(1E)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl]-octahydro-1H-inden-2-one 426.5 BXGC0001262 Diarctigenin C42H46O12 XYMRYKOVQDOJFH-VZNYXHRGSA-N COC1=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC(=C1O)C1=C(O)C(OC)=CC(C[C@@H]2[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=C1 InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m0 (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-(5-{[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl}-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]methyl}oxolan-2-one 742.81 16215736 BXGC0001263 Floratheasaponin B C62H96O27 PGWPRNGBVSFHFT-ZEIXNUPXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C(\C)=C/C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(6 (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy 1273.41 21574286 BXGC0001264 Floratheasaponin C C62H98O27 CKJXKXMZRZSRNM-JJDXDEBUSA-N CCC(C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)C(C)(C)C[C@@]2([H])C3=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5 InChI=1S/C62H98O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(6 (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-9-[(2-methylbutanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosa 1275.43 21574287 BXGC0001265 Floratheasaponin D C60H94O26 QECHAIXWDZISOO-OVSDRWHZSA-N OC[C@H]1O[C@@]([H])(O[C@@H]2[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C)[C@] InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22- (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy 1231.37 16655472 BXGC0001266 Floratheasaponin E C63H98O27 DEKODVOGMCTSPQ-ALUWOUSOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C(\C)=C/C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H]( InChI=1S/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36( (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy 1287.44 BXGC0001267 Floratheasaponin F C63H100O27 MJOXTGOROCWKJI-WUVBBKBPSA-N CCC(C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)C(C)(C)C[C@@]2([H])C3=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](C(O)=O)[C@@H](O)[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@@H](C)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@]6([H])O[C@H](CO)[C@H](O)[C@H](O) InChI=1S/C63H100O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36 (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-9-[(2-methylbutanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosa 1289.45 BXGC0001268 Floratheasaponin G C60H94O26 QECHAIXWDZISOO-QMWWLFFJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@]6(CO)[C@H](O)C[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@ InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22- (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy 1231.37 16655412 BXGC0001269 Floratheasaponin H C62H96O27 UVAFQABUYDNLND-FZLNPLLHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(C)=O)[C@]6(CO)[C@H](OC(=O)C)C[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H] InChI=1S/C62H96O27/c1-13-25(2)52(78)89-49-50(82-28(5)66)62(24-64)30(20-57(49,6)7)29-14-15-34-59(10)18-17-35(58(8,9)33(59)16-19-60(34,11)61(29,12)21-36(62)81-27(4)65)84-56-48(88-54-43(74)41(72)39(70)32(22-63)83-54)45(44(75)46(86-56)51(76)77)85-55-47(38(69) (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{ 1273.41 16655413 BXGC0001270 Floratheasaponin I C60H94O26 QVUPOAIIMWGHCP-OVSDRWHZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]6(COC(C)=O)[C@H](O)C[C@@]54C)C3(C)C)O[C@H](C(O)=O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@ InChI=1S/C60H94O26/c1-12-24(2)50(76)86-48-47(73)60(23-78-26(4)62)28(19-55(48,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)64)81-54-46(85-52-41(71)39(69)37(67)30(21-61)80-52)43(42(72)44(83-54)49(74)75)82-53-45(36(66)29(63)22- (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[ 1231.37 16655471 BXGC0001271 Heptacosane C27H56 BJQWYEJQWHSSCJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C27H56/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3 heptacosane 380.73 11636 BXGC0001272 Hexacosane C26H54 HMSWAIKSFDFLKN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3 hexacosane 366.71 12407 BXGC0001273 Hippuric acid C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N OC(=O)CNC(=O)C1=CC=CC=C1 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 2-(phenylformamido)acetic acid 179.17 464 50009999 CHEMBL461 BXGC0001274 Isolappaol C C30H34O10 VATSUWAZXUGJHK-ZVNSVDPLSA-N COC1=C(O)C=CC(CC2OCC(=O)[C@@H]2CC2=CC(OC)=C(O)C(=C2)C(CO)C(O)C2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C30H34O10/c1-37-26-11-16(4-6-22(26)32)10-25-20(24(34)15-40-25)9-17-8-19(30(36)28(12-17)39-3)21(14-31)29(35)18-5-7-23(33)27(13-18)38-2/h4-8,11-13,20-21,25,29,31-33,35-36H,9-10,14-15H2,1-3H3/t20-,21?,25?,29?/m0/s1 (4R)-4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-one 554.59 BXGC0001275 Lappaol D C30H32O9 PYLYQTVVQXPBIJ-OUZJQUPYSA-N COC1=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)=CC2=C1O[C@@H]([C@H]2CO)C1=CC(OC)=C(O)C=C1 InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1 (3R,4R)-4-{[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 536.57 46173976 BXGC0001276 Lappaol F C40H42O12 YXNKOCZXAVTXTG-NYGVLQSXSA-N COC1=C2O[C@@H]([C@@H](CO)C2=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C3O[C@@H]([C@@H](CO)C3=C2)C2=CC=C(O)C(OC)=C2)=C1)C1=CC(OC)=C(O)C=C1 InChI=1S/C40H42O12/c1-46-32-15-22(5-7-30(32)43)36-28(17-41)26-11-20(13-34(48-3)38(26)51-36)9-24-19-50-40(45)25(24)10-21-12-27-29(18-42)37(52-39(27)35(14-21)49-4)23-6-8-31(44)33(16-23)47-2/h5-8,11-16,24-25,28-29,36-37,41-44H,9-10,17-19H2,1-4H3/t24-,25+,28- (3R,4R)-3,4-bis({[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl})oxolan-2-one 714.75 73425459 BXGC0001277 Methyl ferulate C11H12O4 AUJXJFHANFIVKH-UHFFFAOYSA-N COC(=O)C=CC1=CC(OC)=C(O)C=C1 InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3 methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 208.21 16830 BXGC0001278 Operculin VII C68H120O25 SNOPFOASRYQPCY-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(OC2OC(C)C(OC(=O)CCCCCCCCC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C68H120O25/c1-8-11-14-16-18-19-23-27-33-38-48(72)89-63-62(93-65-54(78)51(75)50(74)45(39-69)86-65)59(91-64-55(79)53(77)57(41(5)82-64)87-46(70)36-31-26-21-17-15-12-9-2)43(7)84-68(63)90-58-42(6)83-67-61(56(58)80)88-47(71)37-32-28-24-20-22-25-30-35-4 5-{[5-(decanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,?]hexacosan-6-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate 1337.67 BXGC0001279 Methyl p-coumarate C10H10O3 NITWSHWHQAQBAW-UHFFFAOYSA-N COC(=O)C=CC1=CC=C(O)C=C1 InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3 methyl 3-(4-hydroxyphenyl)prop-2-enoate 178.18 92203 BXGC0001280 Sonchuside A C21H32O8 OWPORVMZZJAHEF-WCKHMKHCSA-N [H][C@@]12CC\C(C)=C/C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C[C@@]1([H])OC(=O)[C@H]2C InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3/b10-5-,11-8-/t12-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1 (3S,3aS,9S,11aS)-3,6,10-trimethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one 412.47 BXGC0001281 Theasaponin A1 C57H90O26 NNXBQYNJZAKHRO-KHAJQOTCSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]6(CO)[C@H](O)C[C@@]54C)[C@]3(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H InChI=1S/C57H90O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)8 (2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2 1191.31 BXGC0001282 Theasaponin A2 C59H92O27 PRFTXYNGTPDAAH-LPWVPJDGSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]6(COC(=O)C)[C@H](O)C[C@@]54C)[C@]3(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H]( InChI=1S/C59H92O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)2 (2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen 1233.35 BXGC0001283 Theasaponin A3 C61H94O28 YFRAVWSJUOHVQT-PKLVKLGCSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(=O)C)[C@]6(CO)[C@H](OC(=O)C)C[C@@]54C)[C@]3(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O) InChI=1S/C61H94O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(7 (2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4 1275.38 BXGC0001284 Theasaponin A4 C20H30O3 ANXVUHHMAOYZPG-BOCYDZBOSA-N CCCCC\C=C/C\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1 3-[(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraen-1-yl]oxiran-2-yl]propanoic acid 318.45 5280534 BXGC0001285 Theasaponin A5 C19H22O5 ZOWHLBOPCIHIHW-KQBHUUJHSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)C=CC[C@@]21OC3=O InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-12-ene-9-carboxylic acid 330.38 5281988 BXGC0001286 Theasaponin C1 C57H90O25 RGXMIEKGUUFCBA-GLPUNIKQSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)C[C@H](OC(=O)C(\C)=C/C)[C@]6(CO)[C@H](O)C[C@@]54C)[C@]3(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H InChI=1S/C57H90O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-4 (2S,3S,4S,5R)-6-{[(3S,4R,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)- 1175.31 BXGC0001287 Theasaponin E3 C14H11N3O4 FNBGTIABOVYVKH-ZDUSSCGKSA-N ON1[C@H](NC2=CC=CC=C2C1=O)C1=CC=CC=C1[N+]([O-])=O InChI=1S/C14H11N3O4/c18-14-9-5-1-3-7-11(9)15-13(16(14)19)10-6-2-4-8-12(10)17(20)21/h1-8,13,15,19H/t13-/m0/s1 (2S)-3-hydroxy-2-(2-nitrophenyl)-1,2,3,4-tetrahydroquinazolin-4-one 285.25 876315 BXGC0001288 Theasaponin E4 C59H90O27 SPWIJRUMNWQXEH-UHFFFAOYSA-N CC=C(C)C(=O)OC1C(O)C2(CO)C(CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C)OC(C)=O InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)2 6-{[8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-y 1231.34 BXGC0001289 Theasaponin E5 C21H26N2O5S ZHMUXSUXNPKJPV-UHFFFAOYSA-N COC1=CC=C(OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N2CCC(C)CC2)C=C1 InChI=1S/C21H26N2O5S/c1-16-11-13-23(14-12-16)29(25,26)20-9-3-17(4-10-20)22-21(24)15-28-19-7-5-18(27-2)6-8-19/h3-10,16H,11-15H2,1-2H3,(H,22,24) 2-(4-methoxyphenoxy)-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide 418.51 1015183 BXGC0001290 Theasaponin E6 C57H88O26 PTIBDPREVRRDQY-DWOPFPHESA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]6(CO)[C@H](O)C[C@@]54C)[C@]3(C)C=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@ InChI=1S/C57H88O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)8 (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4- 1189.29 BXGC0001291 Theasaponin E7 C59H90O27 WWVKOCDDDWJQLC-RMEQBRQBSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](OC(=O)C)[C@]6(CO)[C@H](O)C[C@@]54C)[C@]3(C)C=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H] InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)2 (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3- 1231.33 BXGC0001292 Theasaponin E8 C59H90O27 SPWIJRUMNWQXEH-YBPNLAGASA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]6(CO)[C@H](OC(=O)C)C[C@@]54C)[C@]3(C)C=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H] InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-33(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-34(59)79-25(3)63)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(65)2 (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-4-formyl-9-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3- 1231.33 BXGC0001293 Theasaponin E9 C61H92O28 WYWZGOQZYNUGSF-QKMMVFAESA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]6(COC(=O)C)[C@H](OC(=O)C)C[C@@]54C)[C@]3(C)C=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O InChI=1S/C61H92O28/c1-11-25(2)51(78)89-49-48(75)61(24-81-26(3)64)29(18-56(49,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)82-27(4)65)84-55-47(88-53-42(73)40(71)39(70)32(20-62)83-53)44(43(74)45(86-55)50(76)77)85-54-46(38(6 (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-4-formyl-9-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropice 1273.37 BXGC0001294 Theasaponin F1 C20H14O7 BJSNGVYBQJIGRT-UHFFFAOYSA-N CC1=C(C(O)=O)C(O)=CC2=CC3=C(C(O)=C12)C(=O)C1=C(O)C=C(O)C=C1C3 InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27) 3,8,10,12-tetrahydroxy-1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid 366.32 127693 BXGC0001295 Theasaponin F2 C20H16O8 OVIPDYYHLHEFDF-PQMHYQBVSA-N CC(=O)C1=C(O)C2=C(CC3=CC(O)=CC(O)=C3C2=O)C=C1\C=C(/O)CC(O)=O InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4- (3Z)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoic acid 384.34 5282117 BXGC0001296 Theasaponin F3 C60H92O28 DYQMFMQCKAPVPN-FPFKZTOPSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]6(CO)[C@H](OC(=O)C)C[C@@]54C)[C@]3(C)C(=O)OC)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[ InChI=1S/C60H92O28/c1-11-24(2)49(76)88-47-46(73)60(23-62)27(18-55(47,4)5)26-12-13-31-56(6)16-15-33(59(9,54(77)78-10)32(56)14-17-57(31,7)58(26,8)19-34(60)81-25(3)63)83-53-45(87-51-40(71)38(69)37(68)30(20-61)82-51)42(41(72)43(85-53)48(74)75)84-52-44(36(67)2 (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-(acetyloxy)-9-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahy 1261.36 BXGC0001297 Theasaponin G1 C57H88O25 SSPSYFDRCRRFCU-JEBNDQQMSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)C[C@H](O)[C@]6(COC(=O)C(\C)=C/C)[C@H](O)C[C@@]54C)[C@]3(C)C=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@ InChI=1S/C57H88O25/c1-9-24(2)47(73)76-23-57-26(16-52(3,4)17-32(57)62)25-10-11-31-53(5)14-13-34(54(6,22-59)30(53)12-15-55(31,7)56(25,8)18-33(57)63)78-51-45(82-49-40(69)38(67)37(66)29(19-58)77-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(61)21-75-50)81-4 (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4, 1173.29 BXGC0001298 Theasaponin H1 C58H90O26 WJYSPUWSERPACT-GGRVTCJLSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)C[C@H](OC(=O)C(\C)=C/C)[C@]6(CO)[C@H](O)C[C@@]54C)[C@]3(C)C(=O)OC)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)C2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O InChI=1S/C58H90O26/c1-10-24(2)47(73)79-34-19-53(3,4)17-26-25-11-12-30-54(5)15-14-33(57(8,52(74)75-9)31(54)13-16-55(30,6)56(25,7)18-32(63)58(26,34)23-60)80-51-45(84-49-40(69)38(67)37(66)29(20-59)78-49)42(41(70)43(82-51)46(71)72)81-50-44(36(65)28(62)22-77-5 (2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}- 1203.32 BXGC0001299 trans-p-Coumaroyl beta-D-glucopyranoside C15H18O8 DSNCQKUYZOSARM-QVLXMGEUSA-N OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 326.3 14158117 CHEMBL464612 BXGC0001300 (2R)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside C26H30O15 RSOASCRBGDBQFY-VCLDZDMQSA-N [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2O[C@H](CC3=O)C2=CC=C(O)C=C2)O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C26H30O15/c27-7-14-17(32)19(34)24(40-26-21(36)18(33)20(35)25(37)41-26)23(39-14)16-11(30)5-10(29)15-12(31)6-13(38-22(15)16)8-1-3-9(28)4-2-8/h1-5,13-14,17-21,23-30,32-37H,6-7H2/t13-,14-,17-,18-,19+,20-,21-,23+,24-,25-,26-/m1/s1 (2R)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 582.51 BXGC0001301 (2S)-Naringenin 8-C-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside C27H32O14 LCTOQECBRZFOCD-SSAHSMSHSA-N [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(O)C3=C2O[C@@H](CC3=O)C2=CC=C(O)C=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C27H32O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-6,9,15-16,19-23,25-31,33-37H,7-8H2,1H3/t9-,15-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 (2S)-8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 580.53 10603320 BXGC0001302 1-O-Feruloyl-beta-D-glucopyranose C16H20O9 RFTKPXQZIVKVOP-PMQCXRHVSA-N COC1=CC=C(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1O InChI=1S/C16H20O9/c1-23-10-4-2-8(6-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 356.32 101937123 BXGC0001303 4-O-p-Coumaroylquinic acid C16H18O8 XWRHBGVVCOSNKO-OTCYKTEZSA-N O[C@@H]1C[C@](O)(C(O)=O)C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1 (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 338.31 BXGC0001304 Stigmast-7-en-3-ol C29H50O YSKVBPGQYRAUQO-NEWNUQLJSA-N CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22?,23+,25-,26+,27+,28+,29-/m1/s1 (1R,2S,5S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 414.71 3080632 BXGC0001305 ent-Cassa-12,15-diene C20H32 JQPDOKGAOXSRJD-SVEODPQUSA-N C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC=C1C=C InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1 (4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene 272.47 11471283 BXGC0001306 Kuguacin A C30H46O4 HJGYRKQQQWEVSH-YPCDWISISA-N O=C[C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(C)[C@]1([H])C(=O)C=C1[C@@]2([H])CC[C@H](O)C1(C)C)C(C)C\C=C\C(O)(C)C InChI=1S/C30H46O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,24-25,33-34H,9-12,14-16H2,1-7H3/b13-8+/t19?,20-,21-,24+,25+,28-,29+,30-/m1/s1 (1R,2R,5S,10S,11S,14R,15R)-5-hydroxy-14-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-1-carbaldehyde 470.68 BXGC0001307 Kuguacin B C25H23FN2O3 IZWGYTYFDIKNKH-JOCHJYFZSA-N CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2C1=CC=CC=C1OCC1=CC=C(F)C=C1 InChI=1S/C25H23FN2O3/c1-25(2)11-19(29)23-21(12-25)31-24(28)18(13-27)22(23)17-5-3-4-6-20(17)30-14-15-7-9-16(26)10-8-15/h3-10,22H,11-12,14,28H2,1-2H3/t22-/m1/s1 (4R)-2-amino-4-{2-[(4-fluorophenyl)methoxy]phenyl}-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile 418.46 1009344 BXGC0001308 Kuguacin C C27H42O3 IYPOYTOMWGNYHY-QOYGTXLBSA-N [H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CC(C)=O InChI=1S/C27H42O3/c1-16(14-17(2)28)18-10-11-27(7)23-21(29)15-20-19(8-9-22(30)24(20,3)4)25(23,5)12-13-26(18,27)6/h15-16,18-19,22-23,30H,8-14H2,1-7H3/t16-,18-,19-,22+,23-,25+,26-,27+/m1/s1 (1S,2S,5S,10R,11S,14R,15R)-5-hydroxy-1,6,6,11,15-pentamethyl-14-[(2R)-4-oxopentan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-9-one 414.62 24814304 BXGC0001309 Kuguacin D C6H12O7 RGHNJXZEOKUKBD-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)C(O)=O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) 2,3,4,5,6-pentahydroxyhexanoic acid 196.16 604 CHEMBL3039603 BXGC0001310 Kuguacin E C27H42O4 FGMDCYOFHYPQLK-OWVJKPIWSA-N [H][C@@]1(CC[C@@]2(C)[C@]3([H])C(=O)C[C@@]45OC[C@]3(CC[C@]12C)[C@]4([H])CC[C@H](O)C5(C)C)C(C)CC(C)=O InChI=1S/C27H42O4/c1-16(13-17(2)28)18-9-10-25(6)22-19(29)14-27-20(7-8-21(30)23(27,3)4)26(22,15-31-27)12-11-24(18,25)5/h16,18,20-22,30H,7-15H2,1-6H3/t16?,18-,20+,21+,22+,24-,25+,26-,27-/m1/s1 (1R,4S,5S,8R,9R,12R,13S,16S)-16-hydroxy-5,9,17,17-tetramethyl-8-(4-oxopentan-2-yl)-18-oxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadecan-3-one 430.62 BXGC0001311 Oryzalexin B C20H30O2 PXSLLXAAZWPICX-YMBUTIGBSA-N CC1(C)[C@H]2C[C@H](O)C3=C[C@@](C)(CC[C@H]3[C@]2(C)CCC1=O)C=C InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16-,19-,20+/m1/s1 (4aS,4bS,7S,9S,10aS)-7-ethenyl-9-hydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-one 302.45 176496 BXGC0001312 Oryzalexin C C20H28O2 IOCKHKBAJGJHFL-FCNFAXOHSA-N [H][C@@]12CC[C@@](C)(C=C)C=C1C(=O)C[C@]1([H])C(C)(C)C(=O)CC[C@@]21C InChI=1S/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1 (4aR,4bS,7S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,9-dione 300.44 176495 BXGC0001313 Oryzalexin D C20H32O2 HRWWBCRSPUEXDM-XTMWUNHTSA-N [H][C@@]12CC[C@@](C)(C=C)C=C1[C@@H](O)C[C@]1([H])C(C)(C)[C@H](O)CC[C@@]21C InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1 (2R,4aR,4bS,7S,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,9-diol 304.47 86289489 BXGC0001314 Oryzalexin F C20H32O2 OJSKJQFODPKTBT-QNSYIDHGSA-N [H][C@@]12CC[C@@](C)(C=C)C=C1CC[C@]1([H])C(C)(CO)[C@H](O)CC[C@@]21C InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19+,20?/m1/s1 (2R,4aS,4bR,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-ol 304.47 90657451 BXGC0001315 p-Hydroxymandelonitrile C8H7NO2 HOOOPXDSCKBLFG-UHFFFAOYSA-N OC(C#N)C1=CC=C(O)C=C1 InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile 149.15 166768 BXGC0001316 Rapalexin A C10H8N2OS DJDFPSQNQFBWJR-UHFFFAOYSA-N COC1=C2C(NC=C2N=C=S)=CC=C1 InChI=1S/C10H8N2OS/c1-13-9-4-2-3-7-10(9)8(5-11-7)12-6-14/h2-5,11H,1H3 3-isothiocyanato-4-methoxy-1H-indole 204.25 16102148 CHEMBL2253033 BXGC0001317 Rapalexin B C10H8N2O2S RIANPHYYVJUMIF-UHFFFAOYSA-N COC1=C2C(NC=C2N=C=S)=CC=C1O InChI=1S/C10H8N2O2S/c1-14-10-8(13)3-2-6-9(10)7(4-11-6)12-5-15/h2-4,11,13H,1H3 3-isothiocyanato-4-methoxy-1H-indol-5-ol 220.25 16102149 BXGC0001318 7alpha-Hydroxycampesterol C28H48O2 QZTNWQQTEVRSMC-LVCDOHBPSA-N CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-26,29-30H,7-15H2,1-6H3/t18-,19-,21+,22?,23?,24?,25-,26?,27+,28-/m1/s1 (2R,5S,9S,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-5,9-diol 416.68 BXGC0001319 9,10-Epoxy-18-hydroxy-octadecanoic acid C18H34O4 ITTPZDMHCNGAGQ-UHFFFAOYSA-N OCCCCCCCCC1OC1CCCCCCCC(O)=O InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21) 8-[3-(8-hydroxyoctyl)oxiran-2-yl]octanoic acid 314.46 9818312 BXGC0001320 beta-Gurjunene C15H24 IRCZVRWQUNZGSH-DKTYCGPESA-N C[C@@H]1CC[C@@H]2[C@H]([C@H]3[C@@H]1CCC3=C)C2(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1 (1aR,4R,4aR,7aR,7bR)-1,1,4-trimethyl-7-methylidene-decahydro-1H-cyclopropa[e]azulene 204.36 6450812 BXGC0001321 Foeniculoside X C24H22O11 QSPIPUXWSNFXCK-AGILITTLSA-N COC(=O)C1=C(C)C2=C(O)C3=C(C=C2C=C1OC)C(=O)[C@@]1(O)[C@H](O)C(OC)=CC(=O)[C@@]1(OC)C3=O InChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1 methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-3,8,10a-trimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate 486.42 129395 CHEMBL3609771 BXGC0001322 Foeniculoside XI C54H52O19 VKKUIYOSAFMZQL-ATENSZRGSA-N OC[C@H]1O[C@@H](OC2=CC3=C(C([C@H](O3)C3=CC=C(O)C=C3)C3=CC(O)=CC4=C3[C@H]([C@@H](O4)C3=CC=C(O)C=C3)C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3)C(\C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(15-32(60)18-34)42-43-36(19-33(61)20-37(43)70-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)16-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(41)71-52(44)26-7-13-31(59)14- (2S,3R,4S,5S,6R)-2-{[(2S)-3-[(2R,3R)-6-hydroxy-3-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro- 1004.98 BXGC0001323 Octacosane C28H58 ZYURHZPYMFLWSH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 octacosane 394.76 12408 BXGC0001324 Piperchabamide D C22H31NO3 ZPWYMHRULDAEAS-DCIPZJNNSA-N CCC(C)NC(=O)\C=C\CCCCCC\C=C\C1=CC=C2OCOC2=C1 InChI=1S/C22H31NO3/c1-3-18(2)23-22(24)13-11-9-7-5-4-6-8-10-12-19-14-15-20-21(16-19)26-17-25-20/h10-16,18H,3-9,17H2,1-2H3,(H,23,24)/b12-10+,13-11+ (2E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(butan-2-yl)undeca-2,10-dienamide 357.49 BXGC0001325 Progesterone C21H30O2 RJKFOVLPORLFTN-LEKSSAKUSA-N [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 (1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 314.46 5994 DB00396 STR 8903 CHEMBL103 BXGC0001326 Hentriacontan-8-one C31H62O JOTGCHTYNHPCKS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-31(32)29-27-25-23-21-19-14-12-10-8-6-4-2/h3-30H2,1-2H3 hentriacontan-14-one 450.82 57451970 BXGC0001327 Nonacosan-8-one C10H15NO NEGYEDYHPHMHGK-UHFFFAOYSA-N COC1=CC=C(CC(C)N)C=C1 InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3 1-(4-methoxyphenyl)propan-2-amine 165.23 31721 DB01472 50024209 CHEMBL278663 BXGC0001328 Tritriacontan-10-one C33H66O TXHVCYSECLWSLN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC InChI=1S/C33H66O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-33(34)31-29-27-25-10-8-6-4-2/h3-32H2,1-2H3 tritriacontan-10-one 478.88 85770110 BXGC0001329 Tritriacontan-12-one C33H66O WGQLFPSVSBJCCT-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCC InChI=1S/C33H66O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-33(34)31-29-27-25-23-12-10-8-6-4-2/h3-32H2,1-2H3 tritriacontan-12-one 478.88 BXGC0001330 Tritriacontan-14-one C33H66O WRWSTHSCCMVQFG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC InChI=1S/C33H66O/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-33(34)31-29-27-25-23-21-14-12-10-8-6-4-2/h3-32H2,1-2H3 tritriacontan-14-one 478.88 BXGC0001331 Tritriacontan-16-one C33H66O HHFBKIZDFWDJGH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC InChI=1S/C33H66O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-33(34)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 tritriacontan-16-one 478.88 243701 BXGC0001332 Tritriacontan-8-one C33H66O BDXPOWABEJZLGX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCC InChI=1S/C33H66O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-33(34)31-29-27-8-6-4-2/h3-32H2,1-2H3 tritriacontan-8-one 478.88 BXGC0001333 Dotriacontan-14-ol C32H66O AAJMNFSMEOFKKL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC InChI=1S/C32H66O/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-32(33)30-28-26-24-22-20-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3 dotriacontan-14-ol 466.87 134497653 BXGC0001334 Dotriacontan-15-ol C32H66O NMMHBHMCDRXJCH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC InChI=1S/C32H66O/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-32(33)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3 dotriacontan-15-ol 466.87 22026982 BXGC0001335 Dotriacontan-16-ol C32H66O YSFOANWTNKLWRK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC InChI=1S/C32H66O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33H,3-31H2,1-2H3 dotriacontan-16-ol 466.87 19832784 BXGC0001336 Nonacosan-13-ol C29H60O SNRLCXQLRQLJNF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCC InChI=1S/C29H60O/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-29(30)27-25-23-21-19-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3 nonacosan-12-ol 424.79 91184113 BXGC0001337 Nonacosan-14-ol C29H60O WBSLSSVZLBCUIY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCC InChI=1S/C29H60O/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-29(30)27-25-23-21-19-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3 nonacosan-13-ol 424.79 71360127 BXGC0001338 4',5'-Dihydropsoralen C11H8O3 VXGRJERITKFWPL-UHFFFAOYSA-N O=C1OC2=CC3=C(CCO3)C=C2C=C1 InChI=1S/C11H8O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-2,5-6H,3-4H2 2H,3H,7H-furo[3,2-g]chromen-7-one 188.18 151467 BXGC0001339 [12]-Shogaol C23H36O3 WCQFXNQALHURHS-BUHFOSPRSA-N CCCCCCCCCCC\C=C\C(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C23H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(24)17-15-20-16-18-22(25)23(19-20)26-2/h13-14,16,18-19,25H,3-12,15,17H2,1-2H3/b14-13+ (4E)-1-(4-hydroxy-3-methoxyphenyl)hexadec-4-en-3-one 360.53 9975813 CHEMBL24703 BXGC0001340 [4]-Gingerol C15H22O4 GDRKZARFCIYVCI-LBPRGKRZSA-N CCC[C@H](O)CC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C15H22O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12,16,18H,3-5,7,10H2,1-2H3/t12-/m0/s1 (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one 266.33 46901319 BXGC0001341 [4]-Isogingerol C15H22O4 RGSRPNZPGBVHPU-UHFFFAOYSA-N CCCC(=O)CC(O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C15H22O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,13,17-18H,3-5,7,10H2,1-2H3 6-hydroxy-8-(4-hydroxy-3-methoxyphenyl)octan-4-one 266.33 11482504 BXGC0001342 [4]-Shogaol C15H20O3 PHHDVGGCTAPBHF-AATRIKPKSA-N CCC\C=C\C(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3/b6-5+ (4E)-1-(4-hydroxy-3-methoxyphenyl)oct-4-en-3-one 248.32 9794897 CHEMBL277440 BXGC0001343 [7]-Gingerol C18H28O4 BJUICGMKNZDPOT-UHFFFAOYSA-N CCCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C18H28O4/c1-3-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21)18(12-14)22-2/h9,11-12,15,19,21H,3-8,10,13H2,1-2H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)undecan-3-one 308.41 11472344 CHEMBL4105135 BXGC0001344 [8]-Gingerdiol C23H36O6 BUACOWOGXVQEBF-UHFFFAOYSA-N CCCCCCCC(CC(CCC1=CC=C(O)C(OC)=C1)OC(C)=O)OC(C)=O InChI=1S/C23H36O6/c1-5-6-7-8-9-10-20(28-17(2)24)16-21(29-18(3)25)13-11-19-12-14-22(26)23(15-19)27-4/h12,14-15,20-21,26H,5-11,13,16H2,1-4H3 3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl acetate 408.53 BXGC0001345 1-Dehydro-[10]-gingerdione C21H30O4 QJDGTTCAEQPSJA-ACCUITESSA-N CCCCCCCCCC(=O)CC(=O)\C=C\C1=CC=C(O)C(OC)=C1 InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,24H,3-10,16H2,1-2H3/b13-11+ (1E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione 346.46 14999388 BXGC0001346 1-Dehydro-[6]-gingerdione C17H22O4 GPNSDXAINXYRNZ-YYKRUEADSA-N CCCCC\C(O)=C\C(=O)\C=C\C1=CC(OC)=C(O)C=C1 InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,18,20H,3-6H2,1-2H3/b9-7+,14-12- (1E,4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,4-dien-3-one 290.35 BXGC0001347 1-Dehydro-[8]-gingerdione C19H26O4 QOJHXMDTWFYFRL-PKNBQFBNSA-N CCCCCCCC(=O)CC(=O)\C=C\C1=CC(OC)=C(O)C=C1 InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3/b11-9+ (1E)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione 318.41 44610342 BXGC0001348 Acetoxy-[10]-gingerol C24H38O4 KRNPXTSKQYTSGR-QHCPKHFHSA-N CCCCCCCCC[C@@H](CC(=O)CCC1=CC(OC)=C(C)C=C1)OC(C)=O InChI=1S/C24H38O4/c1-5-6-7-8-9-10-11-12-23(28-20(3)25)18-22(26)16-15-21-14-13-19(2)24(17-21)27-4/h13-14,17,23H,5-12,15-16,18H2,1-4H3/t23-/m0/s1 (5S)-1-(3-methoxy-4-methylphenyl)-3-oxotetradecan-5-yl acetate 390.56 BXGC0001349 Dehydrogingerdione C17H22O4 FZWNRFAUDBWSKY-YUKZMVOFSA-N CCCCCC(=O)\C=C(/O)\C=C/C1=CC(OC)=C(O)C=C1 InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,19-20H,3-6H2,1-2H3/b9-7-,15-12- (1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one 290.35 5316449 BXGC0001350 Diacetoxy-[4]-gingerdiol C19H28O6 AUBPDZJRJKZQEX-UHFFFAOYSA-N CCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O InChI=1S/C19H28O6/c1-5-6-16(24-13(2)20)12-17(25-14(3)21)9-7-15-8-10-18(22)19(11-15)23-4/h8,10-11,16-17,22H,5-7,9,12H2,1-4H3 5-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)octan-3-yl acetate 352.42 5318274 BXGC0001351 Hexahydrocurcumin C21H26O6 RSAHICAPUYTWHW-UHFFFAOYSA-N COC1=C(O)C=CC(CCC(O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one 374.43 5318039 CHEMBL479650 BXGC0001352 Methyl [6]-paradol C18H28O3 WPGKEQMMTRTWDF-UHFFFAOYSA-N CCCCCCCC(=O)CCC1=CC=C(OC)C(OC)=C1 InChI=1S/C18H28O3/c1-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20-2)18(14-15)21-3/h11,13-14H,4-10,12H2,1-3H3 1-(3,4-dimethoxyphenyl)decan-3-one 292.41 85807832 BXGC0001353 Methyl [8]-Shogaol C20H30O3 ZNOLGYFCFIVHQI-ZHACJKMWSA-N CCCCCCC\C=C\C(=O)CCC1=CC(OC)=C(OC)C=C1 InChI=1S/C20H30O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h10-11,13,15-16H,4-9,12,14H2,1-3H3/b11-10+ (4E)-1-(3,4-dimethoxyphenyl)dodec-4-en-3-one 318.45 91721121 BXGC0001354 Hulupinic acid C15H20O4 KKNXLCGOZLVUHL-UHFFFAOYSA-N CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=C(O)C1=O InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3 4,5-dihydroxy-2,2-bis(3-methylbut-2-en-1-yl)cyclopent-4-ene-1,3-dione 264.32 12310637 CHEMBL454528 BXGC0001355 Hulupone C20H28O4 YDAFVJGIRJZGKB-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O InChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,22H,9-11H2,1-6H3 4-hydroxy-2,2-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopent-4-ene-1,3-dione 332.43 630403 BXGC0001356 Humulinic acid A C15H22O4 PPIJHFDNRWNWJU-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O InChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,18-19H,6-7H2,1-4H3 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclopent-2-en-1-one 266.33 BXGC0001357 Humulinone C21H30O6 SAIULYGEZGWEDU-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC=C(C)C)C(O)(CC=C(C)C)C1=O InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,25-27H,8,10-11H2,1-6H3 3,4,5-trihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one 378.46 BXGC0001358 Neosilyhermin A C25H22O9 ODFCTVKAFKIYJI-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3 5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one 466.44 74819401 BXGC0001359 3-Hydroxy-3-(3,4-dihydroxy-4-methylpentanoyl)-5-(3-methylbutyl)-1,2,4-cyclopentanetrione C16H22O8 VLAQNGQRJDXOQS-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(O)(C(=O)CC(O)C(C)(C)O)C(=O)C1=O InChI=1S/C16H22O8/c1-7(2)5-8(17)11-12(20)14(22)16(24,13(11)21)10(19)6-9(18)15(3,4)23/h7,9,18,21,23-24H,5-6H2,1-4H3 5-(3,4-dihydroxy-4-methylpentanoyl)-4,5-dihydroxy-3-(3-methylbutanoyl)cyclopent-3-ene-1,2-dione 342.34 BXGC0001360 Cudraflavone A C25H22O6 UEENYRGPBCHSLB-UHFFFAOYSA-N CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O InChI=1S/C25H22O6/c1-12(2)9-18-21-23(28)20-19(11-17-14(22(20)27)7-8-25(3,4)31-17)30-24(21)15-6-5-13(26)10-16(15)29-18/h5-11,18,26-27H,1-4H3 7,15-dihydroxy-19,19-dimethyl-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.03,12.0?,?.01?,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one 418.44 5316261 50217274 CHEMBL230558 BXGC0001361 Albanol B C34H22O8 SMHBZVSVLIBGGO-UHFFFAOYSA-N CC1=CC2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC2=C(O1)C=C(O)C=C2 InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3 1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,?.0?,21.01?,1?]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,15-diol 558.53 480819 BXGC0001362 Celerin C15H16O4 KATNIMBVOAPAGX-UHFFFAOYSA-N COC1=C(O)C2=C(C=CC(=O)O2)C(=C1)C(C)(C)C=C InChI=1S/C15H16O4/c1-5-15(2,3)10-8-11(18-4)13(17)14-9(10)6-7-12(16)19-14/h5-8,17H,1H2,2-4H3 8-hydroxy-7-methoxy-5-(2-methylbut-3-en-2-yl)-2H-chromen-2-one 260.29 156431 BXGC0001363 Homoferreirin C17H16O6 LMLDNMHDNFCNCW-UHFFFAOYSA-N COC1=CC(OC)=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3 3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 316.31 442788 BXGC0001364 Kuwanon J C40H38O10 KBAPHKOHTBBCTO-AWNIVKPZSA-N CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=CC(C(=O)\C=C\C3=C(O)C=C(O)C=C3)=C2O)C2=C(O)C=C(O)C=C2)=C1O InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-8,10-15,17-19,29-30,36,41-42,44-49H,9,16H2,1-3H3/b13-6+ (2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 678.72 10394786 BXGC0001365 Kuwanon Q C40H38O9 WDCSNUYKXLXPBM-OVCLIPMQSA-N CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=CC(C(=O)\C=C\C3=C(O)C=C(O)C=C3)=C2O)C2=CC=C(O)C=C2)=C1O InChI=1S/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3/b15-8+ (2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 662.72 72551239 BXGC0001366 Kuwanon R C40H38O9 LSWPUMCBBKEXMW-VIZOYTHASA-N CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C(=CC=C2O)C(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2O)=C1O InChI=1S/C40H38O9/c1-21(2)4-11-27-33(44)16-14-29(38(27)47)40(49)36-30(26-12-10-25(42)20-35(26)46)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-7-23-5-8-24(41)9-6-23/h4-10,12-17,19-20,30-31,36,41-42,44-48H,11,18H2,1-3H3/b15-7+ (2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 662.72 72547804 BXGC0001367 Kuwanon V C40H38O8 SUQUIVSLHDOSQP-REZTVBANSA-N CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=CC(C(=O)\C=C\C3=CC=C(O)C=C3)=C2O)C2=CC=C(O)C=C2)=C1O InChI=1S/C40H38O8/c1-22(2)4-14-28-34(44)18-16-30(38(28)46)40(48)36-31(25-8-12-27(42)13-9-25)20-23(3)21-32(36)37-35(45)19-15-29(39(37)47)33(43)17-7-24-5-10-26(41)11-6-24/h4-13,15-19,21,31-32,36,41-42,44-47H,14,20H2,1-3H3/b17-7+ (2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 646.72 72550349 BXGC0001368 Withaperuvin D C28H40O9 DMAZCUJZFYKTRY-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4OC5CC(=O)C(C)(C3CCC12C)C4(O)C5O InChI=1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3 7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.0?,?.012,1?]octadecan-13-one 520.61 131750960 BXGC0001369 Asparagoside G C51H86O24 RZZKWHQUBSTBSP-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H86O24/c1-20(19-67-45-39(62)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-48-42(65)44(74-47-41(64)38(61)35(58)30(17-54)71-47)43(31(18-55)72-48)73-46-40(63)37(60)34(57)29(16-5 2-[(5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)o 1083.21 3042722 BXGC0001370 Perulactone B C28H40O7 GRNQXNIWEPWACV-UHFFFAOYSA-N CC1C(CC(O)C(C)(O)C2(O)CCC3(O)C4CC=C5CC=CC(=O)C5(C)C4CCC23C)COC1=O InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3 4-(3-{11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadeca-4,7-dien-14-yl}-2,3-dihydroxybutyl)-3-methyloxolan-2-one 488.61 131750961 BXGC0001371 (S)-Angelicain C15H16O6 FHCHSXPHLRBEBR-UHFFFAOYSA-N CC(C)(O)C1CC2=C(O)C3=C(OC(CO)=CC3=O)C=C2O1 InChI=1S/C15H16O6/c1-15(2,19)12-4-8-10(21-12)5-11-13(14(8)18)9(17)3-7(6-16)20-11/h3,5,12,16,18-19H,4,6H2,1-2H3 4-hydroxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one 292.28 11022681 BXGC0001372 Kuwanon L C35H30O11 CGTTUVXZNTWSEC-UHFFFAOYSA-N CC1=CC(C(C(C1)C1=C(O)C=C(O)C=C1)C(=O)C1=CC(O)=CC(O)=C1)C1=C(O)C=CC(C2CC(=O)C3=C(O)C=C(O)C=C3O2)=C1O InChI=1S/C35H30O11/c1-15-6-23(21-3-2-17(36)11-26(21)41)31(34(44)16-8-18(37)10-19(38)9-16)24(7-15)32-25(40)5-4-22(35(32)45)29-14-28(43)33-27(42)12-20(39)13-30(33)46-29/h2-5,7-13,23-24,29,31,36-42,45H,6,14H2,1H3 2-{3-[6-(3,5-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 626.61 117793350 BXGC0001373 Kuwanon K C40H36O11 PXUBAFYIWPSTAV-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C(C2C=C(C)CC(C2C(=O)C2=CC(O)=CC(O)=C2)C2=C(O)C=C(O)C=C2)=C(O)C=C1 InChI=1S/C40H36O11/c1-18(2)4-6-26-39(50)36-32(47)16-24(44)17-33(36)51-40(26)27-8-9-30(45)35(38(27)49)29-11-19(3)10-28(25-7-5-21(41)15-31(25)46)34(29)37(48)20-12-22(42)14-23(43)13-20/h4-5,7-9,11-17,28-29,34,41-47,49H,6,10H2,1-3H3 2-{3-[6-(3,5-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 692.71 72547807 BXGC0001374 Ergostan-3-ol C28H50O ARYTXMNEANMLMU-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 402.7 612090 BXGC0001375 Chalinastanol C28H50O ARYTXMNEANMLMU-VKQLMBQNSA-N [H][C@@]12CCC3C4CCC([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,23?,24?,25?,26?,27-,28+/m0/s1 (1S,2S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 402.7 BXGC0001376 (3beta,5alpha,24S)-Ergost-8(14)-en-3-ol C28H48O AWYDNKRGSOPYQB-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2=C3CCC4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-10-en-5-ol 400.68 312796 BXGC0001377 Prenol C5H10O ASUAYTHWZCLXAN-UHFFFAOYSA-N CC(C)=CCO InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 3-methylbut-2-en-1-ol 86.13 11173 CHEMBL3184952 BXGC0001378 24-Methylenepollinasterol C29H48O AIPIOTMFPXYEQS-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4CC(O)CCC44CC34CCC12C InChI=1S/C29H48O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h19,21-25,30H,3,7-18H2,1-2,4-6H3 12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 412.69 14757095 BXGC0001379 3-Methyl-3-butenol C5H10O CPJRRXSHAYUTGL-UHFFFAOYSA-N CC(=C)CCO InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3 3-methylbut-3-en-1-ol 86.13 12988 CHEMBL3561140 BXGC0001380 Succinic acid C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(O)=O InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) butanedioic acid 118.09 1110 DB00139 SIN 26121 CHEMBL576 BXGC0001381 Physalin B C28H30O9 HVTFEHJSUSPQBK-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(CC=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5 InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3 5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacosa-11,14-diene-4,10,22,29-tetrone 510.53 431000 CHEMBL4296868 BXGC0001382 Plastoquinone 8 C48H72O2 XNCZYLCBNZVJPV-HADDTEFYSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O InChI=1S/C48H72O2/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-46-35-47(49)44(10)45(11)48(46)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23-,39-25+,40 2,3-dimethyl-5-[(2E,6E,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione 681.08 131750962 BXGC0001383 Plastoquinone 9 C53H80O2 FKUYMLZIRPABFK-RLAZMVNUSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41 2,3-dimethyl-5-[(2Z,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione 749.2 21881166 BXGC0001384 gamma-Pyrufuran C15H14O6 KHGAPBYQBHBCBX-UHFFFAOYSA-N COC1=C2OC3=CC(O)=CC=C3C2=C(OC)C(O)=C1OC InChI=1S/C15H14O6/c1-18-12-10-8-5-4-7(16)6-9(8)21-13(10)15(20-3)14(19-2)11(12)17/h4-6,16-17H,1-3H3 3,5,6-trimethoxy-8-oxatricyclo[7.4.0.02,?]trideca-1(13),2,4,6,9,11-hexaene-4,11-diol 290.27 185310 BXGC0001385 Stigmasterol C29H48O HCXVJBMSMIARIN-PHZDYDNGSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol 412.7 5280794 50376364 CHEMBL400247 BXGC0001386 Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] C39H62O13 PLYWNQLDOZOLOC-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(O)CO1 InChI=1S/C39H62O13/c1-18-27-25(52-39(18)13-12-36(3,46)17-47-39)15-24-22-7-6-20-14-21(8-10-37(20,4)23(22)9-11-38(24,27)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-19,21-35,40-46H,7-17H2,1-5H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-5-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 738.9 13964451 BXGC0001387 Adhulupone C20H28O4 GDCZKZRPSCZJKH-UHFFFAOYSA-N CCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O InChI=1S/C20H28O4/c1-7-14(6)16(21)15-17(22)19(24)20(18(15)23,10-8-12(2)3)11-9-13(4)5/h8-9,14-15H,7,10-11H2,1-6H3 3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylbutanoyl)cyclopentane-1,2,4-trione 332.43 15558357 BXGC0001388 Adhumulinic acid C15H22O4 XMZNDMLSWVBOKQ-UHFFFAOYSA-N CCC(C)C(=O)C1C(=O)C(O)C(CC=C(C)C)C1=O InChI=1S/C15H22O4/c1-5-9(4)12(16)11-13(17)10(7-6-8(2)3)14(18)15(11)19/h6,9-11,14,18H,5,7H2,1-4H3 4-hydroxy-5-(3-methylbut-2-en-1-yl)-2-(2-methylbutanoyl)cyclopentane-1,3-dione 266.33 131750966 BXGC0001389 Adhumulone C21H30O5 VISQWZWNDCYFMY-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C(CC=C(C)C)C(=O)C(O)(CC=C(C)C)C1=O InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-15,23,26H,7,9,11H2,1-6H3 2,5-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dione 362.46 BXGC0001390 22,23-Dihydroergosterol C28H46O LATVVKIIEPSSHS-UHFFFAOYSA-N CC(C)CC(C)CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H46O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7-8,18-20,22,24-26,29H,9-17H2,1-6H3 14-(4,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-7,9-dien-5-ol 398.66 131750967 BXGC0001391 Adlupulone C26H38O4 FHYRSQGERVECQU-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19-20,28H,9,11,14-15H2,1-8H3 5-hydroxy-2,2,6-tris(3-methylbut-2-en-1-yl)-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dione 414.58 BXGC0001392 Isosojagol C20H16O5 MQKLGUOASGICKG-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC2=C1OC1=C2C(=O)OC2=C1C=CC(O)=C2 InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-17-19(25-18(12)14)13-6-4-11(21)9-16(13)24-20(17)23/h3-4,6-9,21-22H,5H2,1-2H3 5,14-dihydroxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 336.34 16744613 CHEMBL1094311 BXGC0001393 Physalolactone C C28H37ClO7 BSLUVQZIEQFEOT-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C InChI=1S/C28H37ClO7/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-19(29)28(35)21(31)7-6-20(30)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18-19,21-22,31,33-35H,8,10-13H2,1-5H3 6-(1-{8-chloro-6,7,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadeca-4,11-dien-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one 521.04 53463094 BXGC0001394 Angelical C11H8O4 JZYCZVLVWUCHTP-UHFFFAOYSA-N COC1=CC2=C(C=CC(=O)O2)C=C1C=O InChI=1S/C11H8O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-6H,1H3 7-methoxy-2-oxo-2H-chromene-6-carbaldehyde 204.18 160756 BXGC0001395 alpha-Cotonefuran C15H14O6 SHQNKPHNRFEQQD-UHFFFAOYSA-N COC1=C2OC3=C(C=CC(O)=C3OC)C2=CC(O)=C1OC InChI=1S/C15H14O6/c1-18-13-9(16)5-4-7-8-6-10(17)14(19-2)15(20-3)12(8)21-11(7)13/h4-6,16-17H,1-3H3 5,6,10-trimethoxy-8-oxatricyclo[7.4.0.02,?]trideca-1(9),2,4,6,10,12-hexaene-4,11-diol 290.27 185311 BXGC0001396 (3xi,6E)-1,7-Diphenyl-6-hepten-3-ol C19H22O DPRCKWANIKZGTF-QPEQYQDCSA-N OC(CC\C=C/C1=CC=CC=C1)CCC1=CC=CC=C1 InChI=1S/C19H22O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-7,9-13,19-20H,8,14-16H2/b13-7- (6Z)-1,7-diphenylhept-6-en-3-ol 266.38 131750968 BXGC0001397 Prehumulone C22H32O5 RWECBKPOUYVUPL-UHFFFAOYSA-N CC(C)CCC(=O)C1=C(O)C(O)(CC=C(C)C)C(=O)C(CC=C(C)C)C1=O InChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,16,26-27H,8-10,12H2,1-6H3 5,6-dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(4-methylpentanoyl)cyclohex-4-ene-1,3-dione 376.49 131750969 BXGC0001398 Prehumulinic acid C16H24O4 NFUYEMRFZRYITM-UHFFFAOYSA-N CC(C)CCC(=O)C1=C(O)C(O)C(CC=C(C)C)C1=O InChI=1S/C16H24O4/c1-9(2)5-7-11-14(18)13(16(20)15(11)19)12(17)8-6-10(3)4/h5,10-11,15,19-20H,6-8H2,1-4H3 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)-2-(4-methylpentanoyl)cyclopent-2-en-1-one 280.36 BXGC0001399 Glisoflavanone C25H28O6 RIWDYFGEQJAMKI-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OCC(C2=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C=C1O InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 424.49 480786 50134719 CHEMBL3746555 BXGC0001400 Jasmine ketolactone C12H16O3 DINQMNROFIPFOH-UPHRSURJSA-N O=C1CCC2CC(=O)OCC\C=C/CC12 InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2/b2-1- 1H,2H,4H,5H,8H,8aH,9H,10H,11H,11aH-cyclopenta[d]oxecine-2,9-dione 208.25 21134279 BXGC0001401 beta-Sitosterol acetate C31H52O2 PBWOIPCULUXTNY-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O)C(C)C InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl acetate 456.74 521199 BXGC0001402 3,5-Dihydroxy-4-methoxybenzoic acid C8H8O5 UBXDWYFLYYJQFR-UHFFFAOYSA-N COC1=C(O)C=C(C=C1O)C(O)=O InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12) 3,5-dihydroxy-4-methoxybenzoic acid 184.15 78016 50405317 CHEMBL118992 BXGC0001403 5-Hydroxy-3,3',4',6,7,8-hexamethoxyflavone C21H22O9 JDVPHCLYMGBZLE-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-18(26-3)14(22)13-15(23)19(27-4)21(29-6)20(28-5)17(13)30-16/h7-9,23H,1-6H3 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7,8-tetramethoxy-4H-chromen-4-one 418.39 136417 50064899 CHEMBL422237 BXGC0001404 Nevskin C24H32O5 WNANPKYNOALKIV-UHFFFAOYSA-N CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H32O5/c1-22(2)18-9-12-24(4,27)19(23(18,3)11-10-20(22)25)14-28-16-7-5-15-6-8-21(26)29-17(15)13-16/h5-8,13,18-20,25,27H,9-12,14H2,1-4H3 7-[(2,6-dihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one 400.51 495442 BXGC0001405 Cyclonormammein C21H26O6 JTNLBEFPCCWLNM-UHFFFAOYSA-N CCCC(=O)C1=C2OC(=O)C=C(CCC)C2=C2OC(CC2=C1O)C(C)(C)O InChI=1S/C21H26O6/c1-5-7-11-9-15(23)27-20-16(11)19-12(10-14(26-19)21(3,4)25)18(24)17(20)13(22)8-6-2/h9,14,24-25H,5-8,10H2,1-4H3 5-butanoyl-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-propyl-2H,3H,7H-furo[2,3-f]chromen-7-one 374.43 71436842 BXGC0001406 Tricyclodehydroisohumulone C21H28O5 MFJWBSPRMQOETE-UHFFFAOYSA-N CC(C)CC(=O)C1C(=O)C2(O)C(=O)CC3C(C)(C)C(CC23C1=O)C(C)=C InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,16,26H,3,7-9H2,1-2,4-6H3 5-hydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-(prop-1-en-2-yl)tricyclo[6.3.0.01,?]undecane-2,4,6-trione 360.44 131750973 BXGC0001407 L-Cystathionine C7H14N2O4S ILRYLPWNYFXEMH-UHFFFAOYSA-N NC(CCSCC(N)C(O)=O)C(O)=O InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) (2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid 222.26 834 CHEMBL209241 BXGC0001408 Xanthine C15H12N12O6 KPILEYHQAXBFOG-UHFFFAOYSA-N OC1=NC(=O)NC2=C1N=CN2.O=C1NC2=C(N=CN2)C(=O)N1.O=C1NC2=C(NC=N2)C(=O)N1 InChI=1S/3C5H4N4O2/c3*10-4-2-3(7-1-6-2)8-5(11)9-4/h3*1H,(H3,6,7,8,9,10,11) 2,3,6,7-tetrahydro-1H-purine-2,6-dione 456.33 19427643 BXGC0001409 7-Methylxanthine C6H6N4O2 PFWLFWPASULGAN-UHFFFAOYSA-N CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) 7-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 166.14 68374 82522 CHEMBL321248 BXGC0001410 Cytarabine C9H13N3O5 UHDGCWIWMRVCDJ-UHFFFAOYSA-N OCC1OC(C(O)C1O)N1C=CC(=N)N=C1O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16) 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one 243.22 596 CHEMBL78 BXGC0001411 D-Mannitol C6H14O6 FBPFZTCFMRRESA-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol 182.17 453 CHEMBL16105 BXGC0001412 Taxifolin 3-xyloside C20H20O11 UKSPRKDZNYSFRL-UHFFFAOYSA-N OC1COC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C20H20O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17-26,28H,6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one 436.37 24868443 BXGC0001413 Papaverrubine B C21H23NO6 JEUAVYPZVKRQOZ-UHFFFAOYSA-N COC1OC2C(NCCC3=CC(OC)=C(OC)C=C23)C2=C1C1=C(OCO1)C=C2 InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3 11,16,17-trimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,1?.0?,?.01?,1?]docosa-2(10),3,5(9),14,16,18-hexaene 385.41 12309622 BXGC0001414 Glaudine C22H25NO6 STJFYCWYHROASW-UHFFFAOYSA-N COC1OC2C(N(C)CCC3=CC(OC)=C(OC)C=C23)C2=C1C1=C(OCO1)C=C2 InChI=1S/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3 11,16,17-trimethoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,1?.0?,?.01?,1?]docosa-2(10),3,5(9),14,16,18-hexaene 399.44 633491 BXGC0001415 Oxyacanthine C37H40N2O6 HGNHIFJNOKGSKI-UHFFFAOYSA-N COC1=C2OC3=C4C(CC5=CC=C(OC6=C(O)C=CC(CC7N(C)CCC(=C1)C7=C2)=C6)C=C5)N(C)CCC4=CC(OC)=C3OC InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 20,21,25-trimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2?,12.13,?.11?,1?.02?,31.022,33]hexatriaconta-3(36),4,6,9,11,18,20,22(33),24,26,31,34-dodecaen-6-ol 608.72 371257 BXGC0001416 Surugatoxin C25H26BrN5O13 UVZLBJYVHGTOFH-UHFFFAOYSA-N CC1(O)C(=O)N2C3C(O)=NC(O)=NC3=NCC2(O)C(C(=O)OC2C(O)C(O)C(O)C(O)C2O)C11C(O)=NC2=C1C=CC(Br)=C2 InChI=1S/C25H26BrN5O13/c1-23(42)21(40)31-9-17(29-22(41)30-18(9)37)27-5-24(31,43)16(25(23)7-3-2-6(26)4-8(7)28-20(25)39)19(38)44-15-13(35)11(33)10(32)12(34)14(15)36/h2-4,9-16,32-36,42-43H,5H2,1H3,(H,28,39)(H2,27,29,30,37,41) 2,3,4,5,6-pentahydroxycyclohexyl 6-bromo-1',2,3',6'a,9'-pentahydroxy-9'-methyl-10'-oxo-6',6'a,7',9',10',11'a-hexahydrospiro[indole-3,8'-pyrido[1,2-f]pteridine]-7'-carboxylate 684.4 318340 BXGC0001417 Isotetrandrine C38H42N2O6 WVTKBKWTSCPRNU-UHFFFAOYSA-N COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3 9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,?.1?,12.11?,1?.02?,31.022,33]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaene 622.75 5422 CHEMBL367260 BXGC0001418 Venoterpine C9H11NO IOIGOIPHPUCFOB-UHFFFAOYSA-N CC1C(O)CC2=CC=NC=C12 InChI=1S/C9H11NO/c1-6-8-5-10-3-2-7(8)4-9(6)11/h2-3,5-6,9,11H,4H2,1H3 7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-ol 149.19 5315179 BXGC0001419 Norsanguinarine C19H11NO4 CNXVDVMAYXLWPD-UHFFFAOYSA-N C1OC2=C(O1)C=C1C(C=CC3=C4C=CC5=C(OCO5)C4=CN=C13)=C2 InChI=1S/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2 5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,1?.0?,?.01?,22.01?,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene 317.29 97679 BXGC0001420 Arborinine C16H15NO4 ATBZZQPALSPNMF-UHFFFAOYSA-N COC1=C(OC)C(O)=C2C(=O)C3=CC=CC=C3N(C)C2=C1 InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3 1-hydroxy-2,3-dimethoxy-10-methyl-9,10-dihydroacridin-9-one 285.29 5281832 50049390 CHEMBL349609 BXGC0001421 (S)-Edulinine C16H21NO4 NHNXJYYEQLVCAZ-UHFFFAOYSA-N COC1=C(CC(O)C(C)(C)O)C(=O)N(C)C2=CC=CC=C12 InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3 3-(2,3-dihydroxy-3-methylbutyl)-4-methoxy-1-methyl-1,2-dihydroquinolin-2-one 291.34 356087 BXGC0001422 Edulitine C11H11NO3 HPPSTURWGYFXQN-UHFFFAOYSA-N COC1=CC(=O)NC2=C(OC)C=CC=C12 InChI=1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13) 4,8-dimethoxy-1,2-dihydroquinolin-2-one 205.21 826073 CHEMBL256497 BXGC0001423 Crustecdysone C27H44O7 NKDFYOWSKOHCCO-UHFFFAOYSA-N CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3 (1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one 480.63 271605 BXGC0001424 Erythratine C18H21NO4 ZIAIDGYDHGYWBH-UHFFFAOYSA-N COC1CC23N(CCC2=CC1O)CCC1=CC2=C(OCO2)C=C31 InChI=1S/C18H21NO4/c1-21-17-9-18-12(7-14(17)20)3-5-19(18)4-2-11-6-15-16(8-13(11)18)23-10-22-15/h6-8,14,17,20H,2-5,9-10H2,1H3 19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,1?.02,1?.0?,?]icosa-2,4(8),9,16-tetraen-18-ol 315.36 617879 BXGC0001425 Murrayazolinine C23H27NO2 VAFPWCIGDGFJNB-UHFFFAOYSA-N CC1=CC2=C(NC3=C2C=CC=C3)C2=C1OC1(C)CCC(C2C1)C(C)(C)O InChI=1S/C23H27NO2/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,26-21(13)19)10-9-17(16)22(2,3)25/h5-8,11,16-17,24-25H,9-10,12H2,1-4H3 2-{13,16-dimethyl-15-oxa-4-azapentacyclo[14.3.1.02,1?.03,11.0?,1?]icosa-2(14),3(11),5(10),6,8,12-hexaen-19-yl}propan-2-ol 349.47 101856126 BXGC0001426 (S)-Isocorydine C20H23NO4 QELDJEKNFOQJOY-ZDUSSCGKSA-N [H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C(OC)C(OC)=CC(CCN1C)=C23 InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 (9S)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol 341.4 10143 50250273 CHEMBL489525 BXGC0001427 Piperolein A C19H25NO3 MIWPBXQTBYPJEF-XBXARRHUSA-N O=C(CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C19H25NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h4,8,10-11,14H,1-3,5-7,9,12-13,15H2/b8-4+ (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hept-6-en-1-one 315.41 11141599 CHEMBL1086887 BXGC0001428 Piperlongine C17H19NO5 VABYUUZNAVQNPG-BQYQJAHWSA-N COC1=CC(\C=C\C(=O)N2CCC=CC2=O)=CC(OC)=C1OC InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ 1-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,2,5,6-tetrahydropyridin-2-one 317.34 637858 CHEMBL465843 BXGC0001429 (E,E)-Piperlonguminine C16H19NO3 WHAAPCGHVWVUEX-GGWOSOGESA-N CC(C)C\N=C(/O)\C=C\C=C\C1=CC2=C(OCO2)C=C1 InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+ (Z,2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienimidic acid 273.33 5320621 50415873 CHEMBL253973 BXGC0001430 N-Isobutyl-2,4,8-decatrienamide C14H23NO OCUXKVCDBHKIIP-ZIVSJQOCSA-N C\C=C/CC\C=C/C=C/C(/O)=N/CC(C)C InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,15,16)/b5-4-,9-8-,11-10+ (Z,2E,4Z,8Z)-N-(2-methylpropyl)deca-2,4,8-trienimidic acid 221.34 87311177 BXGC0001431 Isogravacridonechlorine C19H18ClNO4 PGOOUZZLZBIMRI-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)CCl)C=C2O InChI=1S/C19H18ClNO4/c1-19(24,9-20)15-7-11-14(25-15)8-13(22)16-17(11)21(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,22,24H,7,9H2,1-2H3 2-(1-chloro-2-hydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 359.8 5486900 CHEMBL486378 BXGC0001432 (E,E)-Lansamide I C18H17NO VJGRWRRIAJQNFU-NQDQBVNISA-N CN(\C=C/C1=CC=CC=C1)C(=O)\C=C\C1=CC=CC=C1 InChI=1S/C18H17NO/c1-19(15-14-17-10-6-3-7-11-17)18(20)13-12-16-8-4-2-5-9-16/h2-15H,1H3/b13-12+,15-14- (2E)-N-methyl-3-phenyl-N-[(Z)-2-phenylethenyl]prop-2-enamide 263.33 11357517 CHEMBL2272423 BXGC0001433 N-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]cinnamide C17H17NO3 CWMOJJSULWWJSO-WDZFZDKYSA-N OC(C\N=C(/O)\C=C/C1=CC=CC=C1)C1=CC=C(O)C=C1 InChI=1S/C17H17NO3/c19-15-9-7-14(8-10-15)16(20)12-18-17(21)11-6-13-4-2-1-3-5-13/h1-11,16,19-20H,12H2,(H,18,21)/b11-6- (Z,2Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-phenylpropa-2-enimidic acid 283.32 131750976 BXGC0001434 Marmeline C22H25NO3 AQBWTILJYRVPPH-JYRVWZFOSA-N CC(C)=CCOC1=CC=C(C=C1)C(O)C\N=C(/O)\C=C/C1=CC=CC=C1 InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8- (Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid 351.44 131750977 BXGC0001435 N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide C22H25NO2 GDBYZGRXGDJMHH-RAXLEYEMSA-N CC(C)=CCOC1=CC=C(CC\N=C(/O)\C=C/C2=CC=CC=C2)C=C1 InChI=1S/C22H25NO2/c1-18(2)15-17-25-21-11-8-20(9-12-21)14-16-23-22(24)13-10-19-6-4-3-5-7-19/h3-13,15H,14,16-17H2,1-2H3,(H,23,24)/b13-10- (Z,2Z)-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid 335.44 131750978 BXGC0001436 (E,E)-N-4-Methoxystyrylcinnamide C18H17NO2 ZNOWFEIVNQBQRT-PVFXFQJZSA-N COC1=CC=C(\C=C/N=C(\O)/C=C\C2=CC=CC=C2)C=C1 InChI=1S/C18H17NO2/c1-21-17-10-7-16(8-11-17)13-14-19-18(20)12-9-15-5-3-2-4-6-15/h2-14H,1H3,(H,19,20)/b12-9-,14-13- (Z,2Z)-N-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-phenylpropa-2-enimidic acid 279.33 131750979 BXGC0001437 gamma-Fagarine C13H11NO3 KFBCTNNQFGONHB-UHFFFAOYSA-N COC1=CC=CC2=C1N=C1OC=CC1=C2OC InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3 4,8-dimethoxyfuro[2,3-b]quinoline 229.23 107936 CHEMBL252925 BXGC0001438 Fagopyrine C40H34N2O8 ROFJUMITFMRBRF-UHFFFAOYSA-N CC1=CC(O)=C2C(=O)C3=C(O)C(C4CCCCN4)=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C(C6CCCCN6)=C(O)C4=C5C3=C12 InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(piperidin-2-yl)octacyclo[13.11.1.12,1?.03,?.0?,2?.01?,2?.021,2?.01?,2?]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione 670.71 5488537 BXGC0001439 (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid C12H16O3 QAAHGFINENUHAR-ONEGZZNKSA-N CC\C=C\CC1=C(CC(O)=O)CCC1=O InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15)/b4-3+ 2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopent-1-en-1-yl}acetic acid 208.25 14262444 BXGC0001440 (-)-Folicanthine C24H30N4 UEOHDZULNTUKEK-UHFFFAOYSA-N CN1CCC2(C1N(C)C1=C2C=CC=C1)C12CCN(C)C1N(C)C1=C2C=CC=C1 InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3 3a-{1,8-dimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-1,8-dimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole 374.52 604246 BXGC0001441 Frangulanine C28H44N4O4 ULQXKOIGVXLOOC-PFONDFGASA-N CCC(C)C(N(C)C)C(\O)=N\C1C(OC2=CC=C(C=C2)\C=C/N=C(O)\C(CC(C)C)\N=C1\O)C(C)C InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14- (Z)-N-[(5E,8E,10Z)-5,8-dihydroxy-7-(2-methylpropyl)-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-methylpentimidic acid 500.67 5317388 BXGC0001442 1-(2-Furanylmethyl)-1H-pyrrole C9H9NO BTBFUBUCCJKJOZ-UHFFFAOYSA-N C(N1C=CC=C1)C1=CC=CO1 InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2 1-(furan-2-ylmethyl)-1H-pyrrole 147.17 15037 CHEMBL3187231 BXGC0001443 Jubanine A C40H49N5O6 YDFMRHVTUVJMHS-VZCXRCSSSA-N CCC(C)C1NC(=O)C2C(CCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C/NC1=O InChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/ (Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,?]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid 695.85 BXGC0001444 Jubanine B C43H47N5O6 FJSKSYVNULWVAZ-XTQSDGFTSA-N COC1=CC=C2OC3CCN(C3\C(O)=N/C(CC3=CC=CC=C3)\C(O)=N/C=C/C1=C2)C(=O)C(CC1=CC=CC=C1)\N=C(/O)C(CC1=CC=CC=C1)N(C)C InChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H, (Z)-N-{1-[(8E,11E,13E)-10-benzyl-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,?]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-1-oxo-3-phenylpropan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid 729.86 101316795 BXGC0001445 Koenigine C19H19NO3 CZZZOTXCAIDYOZ-UHFFFAOYSA-N COC1=C(O)C=C2NC3=C4C=CC(C)(C)OC4=C(C)C=C3C2=C1 InChI=1S/C19H19NO3/c1-10-7-13-12-8-16(22-4)15(21)9-14(12)20-17(13)11-5-6-19(2,3)23-18(10)11/h5-9,20-21H,1-4H3 13-methoxy-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.02,?.011,1?]heptadeca-1,3,7,9,11,13,15-heptaen-14-ol 309.36 5318825 BXGC0001446 Koenigicine C20H21NO3 IUZVYLWUISSZCS-UHFFFAOYSA-N COC1=C(OC)C=C2C(NC3=C4C=CC(C)(C)OC4=C(C)C=C23)=C1 InChI=1S/C20H21NO3/c1-11-8-14-13-9-16(22-4)17(23-5)10-15(13)21-18(14)12-6-7-20(2,3)24-19(11)12/h6-10,21H,1-5H3 13,14-dimethoxy-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.02,?.011,1?]heptadeca-1,3,7,9,11,13,15-heptaene 323.39 278055 50207383 CHEMBL3893262 BXGC0001447 Koenine C18H17NO2 VISKLVOLGCYFCW-UHFFFAOYSA-N CC1=C2OC(C)(C)C=CC2=C2NC3=C(C=C(O)C=C3)C2=C1 InChI=1S/C18H17NO2/c1-10-8-14-13-9-11(20)4-5-15(13)19-16(14)12-6-7-18(2,3)21-17(10)12/h4-9,19-20H,1-3H3 3,3,5-trimethyl-3H,11H-pyrano[3,2-a]carbazol-8-ol 279.33 5318827 BXGC0001448 Koenimbine C19H19NO2 OSERHKINMDLESD-UHFFFAOYSA-N COC1=CC2=C(NC3=C4C=CC(C)(C)OC4=C(C)C=C23)C=C1 InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3 13-methoxy-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.02,?.011,1?]heptadeca-1,3,7,9,11(16),12,14-heptaene 293.36 97487 50207384 CHEMBL2323768 BXGC0001449 (R)-Laudanidine C20H25NO4 MPYHGNAJOKCMAQ-UHFFFAOYSA-N COC1=C(O)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1 InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3 5-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol 343.42 92732 CHEMBL1425007 BXGC0001450 Mukonicine C20H21NO3 APZRRMFSHXMDTQ-UHFFFAOYSA-N COC1=CC2=C(NC3=C4C=CC(C)(C)OC4=C(C)C=C23)C(OC)=C1 InChI=1S/C20H21NO3/c1-11-8-14-15-9-12(22-4)10-16(23-5)18(15)21-17(14)13-6-7-20(2,3)24-19(11)13/h6-10,21H,1-5H3 13,15-dimethoxy-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.02,?.011,1?]heptadeca-1,3,7,9,11(16),12,14-heptaene 323.39 86242003 BXGC0001451 (S)-Laudanosine C21H27NO4 KGPAYJZAMGEDIQ-UHFFFAOYSA-N COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1 InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline 357.44 15548 CHEMBL1407 BXGC0001452 Mukonidine C14H11NO3 SJVKEEPWQLIYIJ-UHFFFAOYSA-N COC(=O)C1=C(O)C=C2NC3=CC=CC=C3C2=C1 InChI=1S/C14H11NO3/c1-18-14(17)10-6-9-8-4-2-3-5-11(8)15-12(9)7-13(10)16/h2-7,15-16H,1H3 methyl 2-hydroxy-9H-carbazole-3-carboxylate 241.24 10999153 CHEMBL1088190 BXGC0001453 Clausine L C15H13NO3 BYDOYRHWHKPKQP-UHFFFAOYSA-N COC(=O)C1=C(OC)C=C2NC3=CC=CC=C3C2=C1 InChI=1S/C15H13NO3/c1-18-14-8-13-10(7-11(14)15(17)19-2)9-5-3-4-6-12(9)16-13/h3-8,16H,1-2H3 methyl 2-methoxy-9H-carbazole-3-carboxylate 255.27 24898872 CHEMBL2037029 BXGC0001454 Mukonal C13H9NO2 NEAHWGSQUXSRNW-UHFFFAOYSA-N OC1=C(C=O)C=C2C(NC3=CC=CC=C23)=C1 InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-12(10)6-13(8)16/h1-7,14,16H 2-hydroxy-9H-carbazole-3-carbaldehyde 211.22 504068 CHEMBL1077147 BXGC0001455 Launobine C18H17NO4 JIFBCUOVFPCZEW-UHFFFAOYSA-N COC1=C(O)C2=C(CC3NCCC4=CC5=C(OCO5)C2=C34)C=C1 InChI=1S/C18H17NO4/c1-21-12-3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17(12)20/h2-3,7,11,19-20H,4-6,8H2,1H3 17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol 311.33 5318956 BXGC0001456 Lansine C13H9NO3 RCFXXMDGOAHNQH-UHFFFAOYSA-N OC1=CC2=C(NC3=CC(O)=C(C=O)C=C23)C=C1 InChI=1S/C13H9NO3/c15-6-7-3-9-10-4-8(16)1-2-11(10)14-12(9)5-13(7)17/h1-6,14,16-17H 2,6-dihydroxy-9H-carbazole-3-carbaldehyde 227.22 101508363 BXGC0001457 Heptaphylline C18H17NO2 ICYHRFZZQCYWNF-UHFFFAOYSA-N CC(C)=CCC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O InChI=1S/C18H17NO2/c1-11(2)7-8-14-17-15(9-12(10-20)18(14)21)13-5-3-4-6-16(13)19-17/h3-7,9-10,19,21H,8H2,1-2H3 2-hydroxy-1-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carbaldehyde 279.33 5318015 CHEMBL1689799 BXGC0001458 Laurotetanine C19H21NO4 GVVXPMORGFYVOO-UHFFFAOYSA-N COC1=C(O)C=C2CC3NCCC4=CC(OC)=C(OC)C(C2=C1)=C34 InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,13,15-hexaen-5-ol 327.37 267400 CHEMBL4090368 BXGC0001459 Bicyclomahanimbicine C23H25NO YNDNDGLKKJXJED-UHFFFAOYSA-N CC1=CC2=C(NC3=C2C=CC2=C3C3C4C(CCC4(C)O2)C3(C)C)C=C1 InChI=1S/C23H25NO/c1-12-5-7-16-14(11-12)13-6-8-17-18(21(13)24-16)20-19-15(22(20,2)3)9-10-23(19,4)25-17/h5-8,11,15,19-20,24H,9-10H2,1-4H3 8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,1?.03,11.0?,1?.01?,21]henicosa-2(14),3(11),5(10),6,8,12-hexaene 331.45 77994099 BXGC0001460 Bicyclomahanimbine C23H25NO CUSONBTUCOAEMV-UHFFFAOYSA-N CC1=CC2=C(NC3=CC=CC=C23)C2=C1OC1(C)CCC3C1C2C3(C)C InChI=1S/C23H25NO/c1-12-11-14-13-7-5-6-8-16(13)24-20(14)17-19-18-15(22(19,2)3)9-10-23(18,4)25-21(12)17/h5-8,11,15,18-19,24H,9-10H2,1-4H3 13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,1?.03,11.0?,1?.01?,21]henicosa-2(14),3(11),5,7,9,12-hexaene 331.45 5315364 BXGC0001461 (??)-Currayangine C23H25NO YPSWCORASQDCJM-UHFFFAOYSA-N CC1=CC2=C3N(C4=CC=CC=C24)C(C)(C)C2CCC4(C)CC2C3=C1O4 InChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3 3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,1?.0?,2?.0?,11.01?,1?]henicosa-1,3,5(20),6,8,10-hexaene 331.45 375143 CHEMBL1971508 BXGC0001462 Murrayacinine C23H23NO2 VEZSSHVWEILOAM-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2=C(C=O)C=C3C(NC4=CC=CC=C34)=C2C=C1 InChI=1S/C23H23NO2/c1-15(2)7-6-11-23(3)12-10-18-21-19(13-16(14-25)22(18)26-23)17-8-4-5-9-20(17)24-21/h4-5,7-10,12-14,24H,6,11H2,1-3H3 3-methyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole-5-carbaldehyde 345.43 102219164 BXGC0001463 (+)-Mahanimbicine C23H25NO YZBKHDJPIAYXQH-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C2 InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3 3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole 331.45 4072580 CHEMBL2323762 BXGC0001464 Mahanimbinine C23H27NO2 ZMSFODUWJLWJOE-UHFFFAOYSA-N CC1=C2OC(C)(CCCC(C)(C)O)C=CC2=C2NC3=CC=CC=C3C2=C1 InChI=1S/C23H27NO2/c1-15-14-18-16-8-5-6-9-19(16)24-20(18)17-10-13-23(4,26-21(15)17)12-7-11-22(2,3)25/h5-6,8-10,13-14,24-25H,7,11-12H2,1-4H3 5-{3,5-dimethyl-3H,11H-pyrano[3,2-a]carbazol-3-yl}-2-methylpentan-2-ol 349.47 131750980 BXGC0001465 Lagerstroemine C26H31NO5 RYMSMTOEKVDTDB-UHFFFAOYSA-N COC1=CC=C2C3CC(CC4CCCCN34)OC(=O)CCC3=CC(=C(O)C=C3)C2=C1OC InChI=1S/C26H31NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6,8-10,13,17-18,21,28H,3-5,7,11-12,14-15H2,1-2H3 9-hydroxy-5,6-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.1?,12.02,?.01?,2?]hexacosa-2,4,6,8,10,12(26)-hexaen-15-one 437.53 78385190 BXGC0001466 2'-(E)-Feruloyl-3-(arabinosylxylose) C20H26O12 ZXAPYACNVQHJGD-HWKANZROSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O)=C1 InChI=1S/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3/b5-3+ 4-hydroxy-5-(hydroxymethyl)-2-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 458.41 131750981 BXGC0001467 5'-(E)-Feruloyl)-3-(2'-methylarabinosylxylose) C21H28O12 YGNHGXTZNFXTBH-GQCTYLIASA-N COC1C(OC2C(O)COC(O)C2O)OC(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C1O InChI=1S/C21H28O12/c1-28-13-7-10(3-5-11(13)22)4-6-15(24)30-9-14-16(25)19(29-2)21(32-14)33-18-12(23)8-31-20(27)17(18)26/h3-7,12,14,16-23,25-27H,8-9H2,1-2H3/b6-4+ {3-hydroxy-4-methoxy-5-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-2-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 472.44 131750982 BXGC0001468 Neotigogenin 3-[4''-glucosyl-6''-arabinosylglucoside] C44H72O17 ZUIQPSIQYROGAZ-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-40-37(53)34(50)38(60-41-36(52)33(49)32(48)28(15-45)58-41)29(59-40)18-55-39-35(51)31(47)26(46)17-54-39/h19-41,45-53H,5-18H2,1-4H3 2-[(4,5-dihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 873.03 76415828 BXGC0001469 Xanthohumol C C21H20O5 CVMUWVCGBFJJFI-RMKNXTFCSA-N COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2C=CC(C)(C)OC2=C1 InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+ (2E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 352.38 10338075 50177001 CHEMBL479351 BXGC0001470 eq-4''-Hydroxymaysin C27H30O14 QXHHBGFIPDPRAX-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C27H30O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22-29,31-37H,1-2H3 6-{4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 578.52 131750983 BXGC0001471 Syzyginin A C48H34O31 HYXQWPAKDBAJLB-DQLQDYHGSA-N OC(=O)C1=C(OC2=C(O)C3=C(C=C2O)C(=O)OC[C@H]2O[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C32)C(O)=C(O)C(O)=C1 InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)58)43(68)77-40-39-26(74-48(79-45(70)13-5-21(53)31(60)22(54)6-13)41(40)78-44(69)12-3-19(51)30(59)20(52)4-12)10-73-46(71)14-8-25(57)38(75-37-16(42(66)67)9-24(56)33(62)36(37)65)35(64)28(14)27-15(47(72)76-39)7-23(5 3,4,5-trihydroxy-2-{[3,4,5,21,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-22-yl]oxy}benzoic acid 1106.77 102445429 BXGC0001472 Syzyginin B C33H24O21 MAXKGPWNOZDAPO-PMLMINKNSA-N O[C@@H]1O[C@@H]2COC(=O)C3=C(C4=C(OC5=C(O4)C=C(O)C(O)=C5O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1O InChI=1S/C33H24O21/c34-10-1-7(2-11(35)19(10)39)30(45)54-29-24(44)33(48)51-16-6-49-31(46)9-4-14(38)25-28(50-15-5-13(37)21(41)23(43)26(15)52-25)18(9)17-8(32(47)53-27(16)29)3-12(36)20(40)22(17)42/h1-5,16,24,27,29,33-44,48H,6H2/t16-,24-,27-,29-,33-/m1/s1 3,4,5,12,13,21,25,26,27-nonahydroxy-8,18-dioxo-9,14,17,23,30-pentaoxahexacyclo[17.12.0.02,?.01?,1?.022,31.02?,2?]hentriaconta-1(19),2,4,6,20,22(31),24(29),25,27-nonaen-11-yl 3,4,5-trihydroxybenzoate 756.53 102445430 BXGC0001473 ax-4''-Hydroxy-3-'-methoxymaysin C28H32O14 KLULJHGQHYLYGV-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(C1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C2O InChI=1S/C28H32O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20-21,23-29,31-37H,1-3H3 6-{4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 592.55 74977694 BXGC0001474 6''-Caffeoylastragalin C30H26O14 GZORMMCZSCNNCI-KRXBUXKQSA-N OC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C30H26O14/c31-15-5-3-14(4-6-15)28-29(25(38)23-19(35)10-16(32)11-20(23)42-28)44-30-27(40)26(39)24(37)21(43-30)12-41-22(36)8-2-13-1-7-17(33)18(34)9-13/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-2+ (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 610.52 131750986 BXGC0001475 Piperundecalidine C23H29NO3 BADLEYLQAILHPV-AZMZBSBOSA-N O=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+ (2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one 367.48 44453654 CHEMBL255762 BXGC0001476 Girinimbine C18H17NO GAEQWKVGMHUUKO-UHFFFAOYSA-N CC1=C2OC(C)(C)C=CC2=C2NC3=CC=CC=C3C2=C1 InChI=1S/C18H17NO/c1-11-10-14-12-6-4-5-7-15(12)19-16(14)13-8-9-18(2,3)20-17(11)13/h4-10,19H,1-3H3 3,3,5-trimethyl-3H,11H-pyrano[3,2-a]carbazole 263.33 96943 68168 CHEMBL1477760 BXGC0001477 (E)-Herclavine C19H21NO2 VANLAWLPWTVXIB-JLHYYAGUSA-N COC1=CC=C(CCN(C)C(=O)\C=C\C2=CC=CC=C2)C=C1 InChI=1S/C19H21NO2/c1-20(15-14-17-8-11-18(22-2)12-9-17)19(21)13-10-16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3/b13-10+ (2E)-N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-phenylprop-2-enamide 295.38 5356194 BXGC0001478 Glucobrassicin C16H20N2O9S2 DNDNWOWHUWNBCK-LDADJPATSA-N OCC1OC(S\C(CC2=CNC3=CC=CC=C23)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+ {[(E)-[2-(1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 448.47 9601691 BXGC0001479 Graveolinine C17H13NO3 QGCORDIPOBZNKC-UHFFFAOYSA-N COC1=CC(=NC2=CC=CC=C12)C1=CC2=C(OCO2)C=C1 InChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3 2-(2H-1,3-benzodioxol-5-yl)-4-methoxyquinoline 279.29 11044132 CHEMBL2205100 BXGC0001480 Nornantenine C19H19NO4 JWXKBCGJLCEZTJ-UHFFFAOYSA-N COC1=C(OC)C2=C3C(CC4=CC5=C(OCO5)C=C24)NCCC3=C1 InChI=1S/C19H19NO4/c1-21-16-6-10-3-4-20-13-5-11-7-14-15(24-9-23-14)8-12(11)18(17(10)13)19(16)22-2/h6-8,13,20H,3-5,9H2,1-2H3 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,1?.0?,?.01?,2?]icosa-1(20),2,4(8),9,16,18-hexaene 325.36 3084228 CHEMBL1254951 BXGC0001481 Narceine C23H27NO8 DEXMFYZAHXMZNM-UHFFFAOYSA-N COC1=C(OC)C(C(O)=O)=C(C=C1)C(=O)CC1=C(OC)C2=C(OCO2)C=C1CCN(C)C InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27) 6-(2-{6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}acetyl)-2,3-dimethoxybenzoic acid 445.46 8564 CHEMBL486305 BXGC0001482 Neopine C18H21NO3 NNDKZTBFZTWKLA-UHFFFAOYSA-N COC1=C2OC3C(O)CC=C4C5CC(C=C1)=C2C34CCN5C InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3 10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.0?,1?.0?,1?]octadeca-7(18),8,10,16-tetraen-14-ol 299.36 101685 BXGC0001483 (S)-Norisocorydine C19H21NO4 OHDQLTAYHMLRBA-UHFFFAOYSA-N COC1=C(O)C2=C(CC3NCCC4=CC(OC)=C(OC)C2=C34)C=C1 InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-ol 327.37 5320211 BXGC0001484 (-)-Norushinsunine C17H15NO3 CKIYSMRPIBQTHQ-UHFFFAOYSA-N OC1C2NCCC3=CC4=C(OCO4)C(C4=C1C=CC=C4)=C23 InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2 3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol 281.31 5319820 BXGC0001485 Chikusetsusaponin VI C59H100O27 JCICPMFMVXNAOW-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)39(67)30(82-53)23-79-51-46(74)41(69)37(65)28(19-60)80-51)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(85-52-47(75)42(70)38(66)29(20-61)81-52)44(72)40(68)31( 2-[(2-{5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-({[3,4,5- 1241.41 131750987 BXGC0001486 Notoginsenoside D C64H108O31 UIFSQNKEIFIEJO-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-51(83)45(77)43(75)33(91-57)24-87-55-50(82)44(76)42(74)32(90-55)23-86-54-48(80)38(70)28(68)21-84-54)26-11-16-63(7)37(26)27(67)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)92-58-52(46(78)40(72)30(19-65)88- 2-[(2-{5-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[ 1373.52 85176170 BXGC0001487 3-(3,4,5-Trimethoxyphenyl)propanoic acid C12H16O5 ZCYXGVJUZBKJAI-UHFFFAOYSA-N COC1=CC(CCC(O)=O)=CC(OC)=C1OC InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14) 3-(3,4,5-trimethoxyphenyl)propanoic acid 240.25 64860 3LF CHEMBL484645 BXGC0001488 Erysodine C18H21NO3 BDIVMECULLJBMU-KSSFIOAISA-N CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3C=C(OC)C(O)=C1 InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1 (1S,16R)-4,16-dimethoxy-10-azatetracyclo[8.7.0.01,13.02,?]heptadeca-2(7),3,5,12,14-pentaen-5-ol 299.36 169017 50006647 CHEMBL446533 BXGC0001489 Erysopine C17H19NO3 GNBQGLMYBIWCOO-UHFFFAOYSA-N COC1CC23N(CC=C2C=C1)CCC1=C3C=C(O)C(O)=C1 InChI=1S/C17H19NO3/c1-21-13-3-2-12-5-7-18-6-4-11-8-15(19)16(20)9-14(11)17(12,18)10-13/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3 16-methoxy-10-azatetracyclo[8.7.0.01,13.02,?]heptadeca-2(7),3,5,12,14-pentaene-4,5-diol 285.34 12308892 BXGC0001490 Erysothiopine C19H21NO7S HNDYDGVKLJMGCM-UHFFFAOYSA-N COC1CC23N(CC=C2C=C1)CCC1=C3C=C(O)C(OS(=O)(=O)CC(O)=O)=C1 InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-17(27-28(24,25)11-18(22)23)16(21)9-15(12)19(13,20)10-14/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23) 2-[({4-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.01,13.02,?]heptadeca-2(7),3,5,12,14-pentaen-5-yl}oxy)sulfonyl]acetic acid 407.44 131750988 BXGC0001491 (+)-Erythraline C18H19NO3 TVOFUERNMZTYRM-UHFFFAOYSA-N COC1CC23N(CC=C2C=C1)CCC1=C3C=C2OCOC2=C1 InChI=1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3 19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,1?.02,1?.0?,?]icosa-2(10),3,8,15,17-pentaene 297.35 12308897 BXGC0001492 (+)-Erysotrine C19H23NO3 WXVSPYOOFCCEII-KXBFYZLASA-N CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31 InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1 (1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.01,13.02,?]heptadeca-2,4,6,12,14-pentaene 313.39 442219 50006648 CHEMBL442947 BXGC0001493 Isomurrayazoline C23H25NO SCQKOFCBSCEEQG-UHFFFAOYSA-N CC1=CC=C2N3C4=C(C=CC5=C4C4CC(C)(CCC4C3(C)C)O5)C2=C1 InChI=1S/C23H25NO/c1-13-5-7-18-15(11-13)14-6-8-19-20-16-12-23(4,25-19)10-9-17(16)22(2,3)24(18)21(14)20/h5-8,11,16-17H,9-10,12H2,1-4H3 8,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,1?.0?,2?.0?,11.01?,1?]henicosa-1,3,5(20),6,8,10-hexaene 331.45 131750989 BXGC0001494 (S)-Reticuline C19H23NO4 BHLYRWXGMIUIHG-UHFFFAOYSA-N COC1=C(O)C=C(CC2N(C)CCC3=CC(OC)=C(O)C=C23)C=C1 InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3 (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol 329.39 10233 BXGC0001495 (R)-Roemerine C18H17NO2 JCTYWRARKVGOBK-UHFFFAOYSA-N CN1CCC2=CC3=C(OCO3)C3=C2C1CC1=CC=CC=C31 InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,14,16,18-hexaene 279.33 235224 50284797 CHEMBL36654 BXGC0001496 2',2'-Dimethyl(pyrano-5',6':3:4)-1,5-dihydroxy-6-methoxy-10-methylacridone C20H19NO5 AOYGNVHBYGMHGR-UHFFFAOYSA-N COC1=C(O)C2=C(C=C1)C(=O)C1=C(N2C)C2=C(OC(C)(C)C=C2)C=C1O InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-12(22)15-16(10)21(3)17-11(18(15)23)5-6-13(25-4)19(17)24/h5-9,22,24H,1-4H3 6,11-dihydroxy-7-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one 353.37 131750990 BXGC0001497 Berberrubine C19H16NO4 GLYPKDKODVRYGP-UHFFFAOYSA-O COC1=CC=C2C=C3[NH+](CCC4=CC5=C(OCO5)C=C34)C=C2C1=O InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1 16-hydroxy-17-methoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15(20),16,18-octaen-13-ylium 322.33 72704 CHEMBL203135 BXGC0001498 Boldine C19H21NO4 LZJRNLRASBVRRX-UHFFFAOYSA-N COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol 327.37 248507 CHEMBL1321247 BXGC0001499 (R)-Boschniakine C10H11NO OPRAONAUWNNOOV-UHFFFAOYSA-N CC1CCC2=C(C=O)C=NC=C12 InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3 7-methyl-5H,6H,7H-cyclopenta[c]pyridine-4-carbaldehyde 161.2 3530565 BXGC0001500 Dumetorine C13H21NO2 JFFVCKNYHMIHTF-UHFFFAOYSA-N CN1CCCCC1CC1CC(C)=CC(=O)O1 InChI=1S/C13H21NO2/c1-10-7-12(16-13(15)8-10)9-11-5-3-4-6-14(11)2/h8,11-12H,3-7,9H2,1-2H3 4-methyl-6-[(1-methylpiperidin-2-yl)methyl]-5,6-dihydro-2H-pyran-2-one 223.31 13858447 BXGC0001501 Nigellicine C13H14N2O3 FEJTUHSIRAJLOJ-UHFFFAOYSA-N CC1=CC(O)=C2C(=C1)N1CCCC[N+]1=C2C([O-])=O InChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18) 1-hydroxy-3-methyl-6H,7H,8H,9H-10?f?-pyridazino[1,2-a]indazol-10-ylium-11-carboxylate 246.26 11402337 BXGC0001502 Caffeine C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N CN1C=NC2=C1C(=O)N(C)C(=O)N2C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 194.19 2519 DB00201 CFF 10849 CHEMBL113 BXGC0001503 Anomurine C20H25NO4 CMQSBRRTRZPLHE-UHFFFAOYSA-N COC1=CC=C(CC2NCCC3=C(OC)C(OC)=C(OC)C=C23)C=C1 InChI=1S/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3 5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline 343.42 157218 CHEMBL74793 BXGC0001504 Dehydrocarpaine I C28H48N2O4 KGQYREIAHMZYSA-UHFFFAOYSA-N CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)=N1 InChI=1S/C28H48N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21,23-26,29H,3-20H2,1-2H3 13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,1?]triacont-12-ene-3,16-dione 476.69 131750991 BXGC0001505 Carpaine C28H50N2O4 AMSCMASJCYVAIF-UHFFFAOYSA-N CC1NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)N1 InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3 13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,1?]triacontane-3,16-dione 478.71 103019 BXGC0001506 Dehydrocarpaine II C28H46N2O4 OEDAQCLCHGASNH-UHFFFAOYSA-N CC1=NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)=N1 InChI=1S/C28H46N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h23-26H,3-20H2,1-2H3 13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,1?]triaconta-12,25-diene-3,16-dione 474.68 131750992 BXGC0001507 (E)-Casimiroedine C21H27N3O6 CSFQQZOIHVWGMN-BBAXEOEJSA-N CN(CCC1=CN(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)\C=C\C1=CC=CC=C1 InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1 (2E)-N-methyl-3-phenyl-N-(2-{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-imidazol-4-yl}ethyl)prop-2-enamide 417.46 5281818 BXGC0001508 Herculin C16H29NO JNPRQUIWDVDHIT-GYIPPJPDSA-N CCC\C=C\CCCC\C=C\C(\O)=N\CC(C)C InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,17,18)/b7-6+,13-12+ (Z,2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienimidic acid 251.41 5318023 BXGC0001509 (R)-Dihydromaleimide C4H5NO2 CIGXGWDUXOBPIO-UHFFFAOYSA-N OC1C=CC(O)=N1 InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-3,6H,(H,5,7) 2H-pyrrole-2,5-diol 99.09 353549 BXGC0001510 Dihydromaleimide beta-D-glucoside C10H15NO7 CAXBOXWWAIDBMS-UHFFFAOYSA-N OCC1OC(OC2NC(=O)C=C2)C(O)C(O)C1O InChI=1S/C10H15NO7/c12-3-4-7(14)8(15)9(16)10(17-4)18-6-2-1-5(13)11-6/h1-2,4,6-10,12,14-16H,3H2,(H,11,13) 5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,5-dihydro-1H-pyrrol-2-one 261.23 77879498 BXGC0001511 Systemin C85H144N26O28S HOWHQWFXSLOJEF-MGZLOUMQSA-N CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C InChI=1S/C85H144N26O28S/c1-43(2)65(106-67(121)44(3)89)77(131)100-49(25-27-61(91)115)71(125)104-55(41-112)75(129)101-52(19-8-11-32-88)79(133)109-35-14-22-58(109)81(135)108-34-13-21-57(108)76(130)105-56(42-113)74(128)98-47(18-7-10-31-87)69(123)97-48(20-12-3 (3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2- 2010.28 25078152 BXGC0001512 Garciduol C C27H18O9 HPYVBXILLKDBSO-UHFFFAOYSA-N COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C(O)C2=C1OC1=C(C=CC=C1O)C2=O InChI=1S/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)24(33)21-23(32)13-8-5-9-15(28)26(13)36-27(14)21/h2-11,28-30,33-34H,1H3 4-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,2,5-trihydroxy-9H-xanthen-9-one 486.43 10672572 BXGC0001513 (-)-Chimonanthine C22H26N4 HOYXPMHLHJOGHD-UHFFFAOYSA-N CN1CCC2(C1NC1=C2C=CC=C1)C12CCN(C)C1NC1=C2C=CC=C1 InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3 1-methyl-3a-{1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole 346.47 599086 BXGC0001514 Calycanthidine C23H28N4 GSQUXSFTXJRLQJ-UHFFFAOYSA-N CN1CCC2(C1NC1=C2C=CC=C1)C12CCN(C)C1N(C)C1=C2C=CC=C1 InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3 1,8-dimethyl-3a-{1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole 360.5 599113 BXGC0001515 Cinchonidine C19H22N2O KMPWYEUPVWOPIM-UHFFFAOYSA-N OC(C1CC2CCN1CC2C=C)C1=CC=NC2=C1C=CC=C2 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol 294.39 2757 CHEMBL15134 BXGC0001516 Hydrocinchonine C19H24N2O WFJNHVWTKZUUTR-UHFFFAOYSA-N CCC1CN2CCC1CC2C(O)C1=CC=NC2=CC=CC=C12 InChI=1S/C19H24N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3 {5-ethyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol 296.41 101711 50047001 CHEMBL428695 BXGC0001517 6-Propyltridecane C16H34 HMKBVDFFYNUAKM-UHFFFAOYSA-N CCCCCCCC(CCC)CCCCC InChI=1S/C16H34/c1-4-7-9-10-12-15-16(13-6-3)14-11-8-5-2/h16H,4-15H2,1-3H3 6-propyltridecane 226.44 521567 BXGC0001518 (S)-2-Propylpiperidine C8H17N NDNUANOUGZGEPO-UHFFFAOYSA-N CCCC1CCCCN1 InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3 2-propylpiperidine 127.23 9985 CHEMBL21867 BXGC0001519 Coreximine C19H21NO4 BWUQAWCUJMATJS-UHFFFAOYSA-N COC1=C(O)C=C2C3CC4=CC(O)=C(OC)C=C4CN3CCC2=C1 InChI=1S/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3 3,10-dimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-2,11-diol 327.37 601259 BXGC0001520 (S)-Corydine C20H23NO4 IDQUPXZJURZAGF-ZDUSSCGKSA-N [H][C@]12CC3=CC=C(OC)C(OC)=C3C3=C1C(CCN2C)=CC(OC)=C3O InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 (9S)-3,4,15-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,13,15-hexaen-16-ol 341.4 10153 50250271 CHEMBL489524 BXGC0001521 10-Acetoxytoxol C15H16O5 JWOFLZQIQQWHRY-UHFFFAOYSA-N CC(=O)OCC(=C)C1OC2=C(C=C(C=C2)C(C)=O)C1O InChI=1S/C15H16O5/c1-8(7-19-10(3)17)15-14(18)12-6-11(9(2)16)4-5-13(12)20-15/h4-6,14-15,18H,1,7H2,2-3H3 2-(5-acetyl-3-hydroxy-2,3-dihydro-1-benzofuran-2-yl)prop-2-en-1-yl acetate 276.28 131750993 BXGC0001522 Muricinine C18H19NO4 POIRVLZGTSWEMG-UHFFFAOYSA-N COC1=C(O)C2=C(CC3NCCC4=CC(OC)=C(O)C2=C34)C=C1 InChI=1S/C18H19NO4/c1-22-12-4-3-9-7-11-14-10(5-6-19-11)8-13(23-2)18(21)16(14)15(9)17(12)20/h3-4,8,11,19-21H,5-7H2,1-2H3 4,15-dimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,16-diol 313.35 131750994 BXGC0001523 Currayanine C23H25NO KXNHNLQCCJZSEK-UHFFFAOYSA-N CC(=C)C1CCC2(C)CC1C1=C(O2)C(C)=CC2=C1NC1=C2C=CC=C1 InChI=1S/C23H25NO/c1-13(2)15-9-10-23(4)12-18(15)20-21-17(11-14(3)22(20)25-23)16-7-5-6-8-19(16)24-21/h5-8,11,15,18,24H,1,9-10,12H2,2-4H3 13,16-dimethyl-19-(prop-1-en-2-yl)-15-oxa-4-azapentacyclo[14.3.1.02,1?.03,11.0?,1?]icosa-2(14),3(11),5(10),6,8,12-hexaene 331.45 375144 CHEMBL1973644 BXGC0001524 Cuscohygrine C13H24N2O ZEBIACKKLGVLFZ-UHFFFAOYSA-N CN1CCCC1CC(=O)CC1CCCN1C InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3 1,3-bis(1-methylpyrrolidin-2-yl)propan-2-one 224.34 441070 BXGC0001525 Daphniphylline C32H49NO5 LFLWRPZTBUUBEQ-NIECOALOSA-N [H][C@@]12CCC[C@@]11CC[C@@H]3CN1[C@H]1[C@H](CCC3(C)C21C[C@H](OC(C)=O)C(=O)[C@]1(C)CO[C@@]2(C)CC[C@@H]1O2)C(C)C InChI=1S/C32H49NO5/c1-19(2)22-10-13-29(5)21-9-15-31-12-7-8-24(31)32(29,26(22)33(31)17-21)16-23(37-20(3)34)27(35)28(4)18-36-30(6)14-11-25(28)38-30/h19,21-26H,7-18H2,1-6H3/t21-,22-,23+,24-,25+,26+,28-,29?,30-,31-,32?/m1/s1 1-{1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl}-3-[1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.02,13.03,?.0?,12]hexadecan-2-yl]-1-oxopropan-2-yl acetate 527.74 BXGC0001526 Trieleostearin C57H92O6 SBOBXVGDOAOGKL-YRDUZZGMSA-N CCCC\C=C\C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C=C/C=C/CCCC)OC(=O)CCCCCCC\C=C/C=C/C=C/CCCC InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-30,54H,4-12,31-53H2,1-3H3/b16-13+,17-14+,18-15+,22-1 1,3-bis[(9Z,11E,13E)-octadeca-9,11,13-trienoyloxy]propan-2-yl (9Z,11E,13E)-octadeca-9,11,13-trienoate 873.34 122376203 BXGC0001527 1-O-E-Cinnamoylglucose C15H18O7 CJGRGYBLAHPYOM-VOTSOKGWSA-N OCC1OC(OC(=O)\C=C\C2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+ 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-phenylprop-2-enoate 310.3 5797730 BXGC0001528 1-O-E-Cinnamoyl-(6-arabinosylglucose) C20H26O11 XEEBIXBFIAEQFZ-VOTSOKGWSA-N OCC1OC(OCC2OC(OC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C20H26O11/c21-8-11-14(23)17(26)19(29-11)28-9-12-15(24)16(25)18(27)20(30-12)31-13(22)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-21,23-27H,8-9H2/b7-6+ 6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-phenylprop-2-enoate 442.41 131750995 BXGC0001529 1-O-E-Cinnamoylgentiobiose C21H28O12 VFNCMPJNJCOCMS-VOTSOKGWSA-N OCC1OC(OCC2OC(OC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C21H28O12/c22-8-11-14(24)16(26)18(28)20(31-11)30-9-12-15(25)17(27)19(29)21(32-12)33-13(23)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-22,24-29H,8-9H2/b7-6+ 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-phenylprop-2-enoate 472.44 131750996 BXGC0001530 5-Propyltridecane C16H34 SCMYWAVVKSTDNI-UHFFFAOYSA-N CCCCCCCCC(CCC)CCCC InChI=1S/C16H34/c1-4-7-9-10-11-12-15-16(13-6-3)14-8-5-2/h16H,4-15H2,1-3H3 5-propyltridecane 226.44 41310 BXGC0001531 3,6,10-Trimethyltetradecane C17H36 UWNWTNBGIVBMAE-UHFFFAOYSA-N CCCCC(C)CCCC(C)CCC(C)CC InChI=1S/C17H36/c1-6-8-10-16(4)11-9-12-17(5)14-13-15(3)7-2/h15-17H,6-14H2,1-5H3 3,6,10-trimethyltetradecane 240.47 85675411 BXGC0001532 Cibulins C3H8OS LYNBNVDYPNEWHG-UHFFFAOYSA-N CCCSO InChI=1S/C3H8OS/c1-2-3-5-4/h4H,2-3H2,1H3 propane-1-SO-thioperoxol 92.16 20514207 BXGC0001533 3-Methyltetradecane C15H32 HXUYUZCPGPKNGS-UHFFFAOYSA-N CCCCCCCCCCCC(C)CC InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-13-14-15(3)5-2/h15H,4-14H2,1-3H3 3-methyltetradecane 212.41 86735 BXGC0001534 2,2,3,4-Tetramethylpentane C9H20 VZFMYOCAEQDWDY-UHFFFAOYSA-N CC(C)C(C)C(C)(C)C InChI=1S/C9H20/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3 2,2,3,4-tetramethylpentane 128.26 14462 BXGC0001535 2,3,4-Trimethylhexane C9H20 RUTNOQHQISEBGT-UHFFFAOYSA-N CCC(C)C(C)C(C)C InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3 2,3,4-trimethylhexane 128.26 13533 BXGC0001536 6-Ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane C8H14O3 CWTQYXSFDFSPQG-UHFFFAOYSA-N CCC1OC2(C)OC1CCO2 InChI=1S/C8H14O3/c1-3-6-7-4-5-9-8(2,10-6)11-7/h6-7H,3-5H2,1-2H3 6-ethyl-1-methyl-2,7,8-trioxabicyclo[3.2.1]octane 158.2 101409684 BXGC0001537 (S)-Dicentrine C20H21NO4 YJWBWQWUHVXPNC-UHFFFAOYSA-N COC1=CC2=C(C=C1OC)C1=C3C(C2)N(C)CCC3=CC2=C1OCO2 InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3 16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,14(19),15,17-hexaene 339.39 630859 BXGC0001538 Atherosperminine C20H23NO2 UZZFAUDNCIFFPM-UHFFFAOYSA-N COC1=C(OC)C2=C(C=CC3=CC=CC=C23)C(CCN(C)C)=C1 InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3 [2-(3,4-dimethoxyphenanthren-1-yl)ethyl]dimethylamine 309.4 96918 50187683 CHEMBL1186488 BXGC0001539 Dioscorine C13H19NO2 YBQKKTNDAXVYGX-UHFFFAOYSA-N CN1CC2CCC1CC21CC(C)=CC(=O)O1 InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3 4',5-dimethyl-3',6'-dihydro-5-azaspiro[bicyclo[2.2.2]octane-2,2'-pyran]-6'-one 221.3 267893 CHEMBL2010034 BXGC0001540 3,3,4-Trimethyldecane C13H28 AVICXEDVKYYQCS-UHFFFAOYSA-N CCCCCCC(C)C(C)(C)CC InChI=1S/C13H28/c1-6-8-9-10-11-12(3)13(4,5)7-2/h12H,6-11H2,1-5H3 3,3,4-trimethyldecane 184.36 39499 BXGC0001541 2,6,8-Trimethyldecane C13H28 SWDJLVOSNCGQGB-UHFFFAOYSA-N CCC(C)CC(C)CCCC(C)C InChI=1S/C13H28/c1-6-12(4)10-13(5)9-7-8-11(2)3/h11-13H,6-10H2,1-5H3 2,6,8-trimethyldecane 184.36 545608 BXGC0001542 O-Isopentenylhalfordinol C19H18N2O2 CPMFTHYYYPZYOB-UHFFFAOYSA-N CC(C)=CCOC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1 InChI=1S/C19H18N2O2/c1-14(2)9-11-22-17-7-5-15(6-8-17)18-13-21-19(23-18)16-4-3-10-20-12-16/h3-10,12-13H,11H2,1-2H3 3-(5-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-1,3-oxazol-2-yl)pyridine 306.36 617263 CHEMBL4066077 BXGC0001543 2,6,7-Trimethyldecane C13H28 OBRONVGOGGDKLB-UHFFFAOYSA-N CCCC(C)C(C)CCCC(C)C InChI=1S/C13H28/c1-6-8-12(4)13(5)10-7-9-11(2)3/h11-13H,6-10H2,1-5H3 2,6,7-trimethyldecane 184.36 43924 BXGC0001544 Harmaline C13H14N2O RERZNCLIYCABFS-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 7-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole 214.26 3564 DB13875 50029799 CHEMBL340807 BXGC0001545 Harmine C13H12N2O BXNJHAXVSOCGBA-UHFFFAOYSA-N COC1=CC=C2C(NC3=C2C=CN=C3C)=C1 InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole 212.25 5280953 DB07919 HRM 100152 CHEMBL269538 BXGC0001546 Floribundine C18H19NO2 AKXOIHNFHOEPHN-UHFFFAOYSA-N COC1=C(O)C=C2CCN(C)C3CC4=CC=CC=C4C1=C23 InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3 16-methoxy-10-methyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol 281.35 5319512 CHEMBL4061197 BXGC0001547 Thesinine C17H21NO3 FQVNMXZPGWLUFZ-VMPITWQZSA-N OC1=CC=C(\C=C\C(=O)OCC2CCN3CCCC23)C=C1 InChI=1S/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+ hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 287.35 BXGC0001548 2,3,4-Trimethyldecane C13H28 YFHGNGNLIWGTTR-UHFFFAOYSA-N CCCCCCC(C)C(C)C(C)C InChI=1S/C13H28/c1-6-7-8-9-10-12(4)13(5)11(2)3/h11-13H,6-10H2,1-5H3 2,3,4-trimethyldecane 184.36 537769 BXGC0001549 2,2,9-Trimethyldecane C13H28 OFKVGIOPPPBWSB-UHFFFAOYSA-N CC(C)CCCCCCC(C)(C)C InChI=1S/C13H28/c1-12(2)10-8-6-7-9-11-13(3,4)5/h12H,6-11H2,1-5H3 2,2,9-trimethyldecane 184.36 545800 BXGC0001550 Ficus Latex peptide 2 C15H13FO2 SYTBZMRGLBWNTM-UHFFFAOYSA-N CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1 InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18) 2-(3-fluoro-4-phenylphenyl)propanoic acid 244.26 3394 DB00712 50074922 CHEMBL563 BXGC0001551 2,2,8-Trimethyldecane C13H28 ZXPYELGEJQYCMG-UHFFFAOYSA-N CCC(C)CCCCCC(C)(C)C InChI=1S/C13H28/c1-6-12(2)10-8-7-9-11-13(3,4)5/h12H,6-11H2,1-5H3 2,2,8-trimethyldecane 184.36 522038 BXGC0001552 2,2,4-Trimethyldecane C13H28 ZWJKFSZYIOCMGF-UHFFFAOYSA-N CCCCCCC(C)CC(C)(C)C InChI=1S/C13H28/c1-6-7-8-9-10-12(2)11-13(3,4)5/h12H,6-11H2,1-5H3 2,2,4-trimethyldecane 184.36 545792 BXGC0001553 Petasinoside C28H37NO9 JGNHECWVLJXCSV-VCKSHETLSA-N C\C=C(/C)C(=O)OC1CN2CCCC2C1COC(=O)\C=C\C1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1 InChI=1S/C28H37NO9/c1-4-16(2)27(34)38-22-14-29-13-5-6-21(29)20(22)15-35-23(30)12-9-18-7-10-19(11-8-18)37-28-26(33)25(32)24(31)17(3)36-28/h4,7-12,17,20-22,24-26,28,31-33H,5-6,13-15H2,1-3H3/b12-9+,16-4+ 1-({[(2E)-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoyl]oxy}methyl)-hexahydro-1H-pyrrolizin-2-yl (2E)-2-methylbut-2-enoate 531.59 131750998 BXGC0001554 (+)-Mahanimbine C23H25NO HTNVFUBCWIYPJN-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2=C(C)C=C3C(NC4=CC=CC=C34)=C2C=C1 InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3 3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole 331.45 167963 50207385 CHEMBL495873 BXGC0001555 Mukeic acid C13H9NO3 HKOVAOLUBZZCGO-UHFFFAOYSA-N OC(=O)C1=CC2=C(NC3=CC=CC=C23)C(O)=C1 InChI=1S/C13H9NO3/c15-11-6-7(13(16)17)5-9-8-3-1-2-4-10(8)14-12(9)11/h1-6,14-15H,(H,16,17) 1-hydroxy-9H-carbazole-3-carboxylic acid 227.22 17766220 BXGC0001556 Mukonine C15H13NO3 GIKICDROPGNERQ-UHFFFAOYSA-N COC(=O)C1=CC2=C(NC3=CC=CC=C23)C(OC)=C1 InChI=1S/C15H13NO3/c1-18-13-8-9(15(17)19-2)7-11-10-5-3-4-6-12(10)16-14(11)13/h3-8,16H,1-2H3 methyl 1-methoxy-9H-carbazole-3-carboxylate 255.27 5319913 CHEMBL236143 BXGC0001557 beta1-Chaconine C39H63NO10 ZLSYCIYRYZUJCZ-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 705.92 12302820 BXGC0001558 Papaveraldine C20H19NO5 QJTBIAMBPGGIGI-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C(=O)C1=NC=CC2=CC(OC)=C(OC)C=C12 InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline 353.37 96932 64802 CHEMBL205040 BXGC0001559 Pelletierine C8H15NO JEIZLWNUBXHADF-UHFFFAOYSA-N CC(=O)CC1CCCCN1 InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3 1-(piperidin-2-yl)propan-2-one 141.21 92987 CHEMBL2448876 BXGC0001560 (R)-Pelletierine C8H15NO JEIZLWNUBXHADF-MRVPVSSYSA-N CC(=O)C[C@H]1CCCCN1 InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/t8-/m1/s1 1-[(2R)-piperidin-2-yl]propan-2-one 141.21 3034881 BXGC0001561 Methylisopelletierine C9H17NO TYHJMEIBGDDCPA-UHFFFAOYSA-N CN1CCCCC1CC(C)=O InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3 1-(1-methylpiperidin-2-yl)propan-2-one 155.24 86786 BXGC0001562 Perlolyrine C16H12N2O2 KFUCYPGCMLPUMT-UHFFFAOYSA-N OCC1=CC=C(O1)C1=NC=CC2=C1NC1=CC=CC=C21 InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2 (5-{9H-pyrido[3,4-b]indol-1-yl}furan-2-yl)methanol 264.28 160179 CHEMBL501991 BXGC0001563 Petasitenine C19H27NO7 CZQLULNMKQAIQL-PFDMWMSASA-N C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19-/m1/s1 (1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione 381.42 5281741 BXGC0001564 Neopetasitenine C21H29NO8 RNNVXCSFOWGBQP-MWTIQZJTSA-N C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1 (1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-en-7-yl acetate 423.46 6440206 BXGC0001565 1-Methoxy-3-methylene-2-pentanone C7H12O2 PEPJPZZZBHWOCM-UHFFFAOYSA-N CCC(=C)C(=O)COC InChI=1S/C7H12O2/c1-4-6(2)7(8)5-9-3/h2,4-5H2,1,3H3 1-methoxy-3-methylidenepentan-2-one 128.17 13932051 BXGC0001566 xi-2-Ethylheptanoic acid C9H18O2 DYWSVUBJGFTOQC-UHFFFAOYSA-N CCCCCC(CC)C(O)=O InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11) 2-ethylheptanoic acid 158.24 18648 BXGC0001567 2-Methyl-4-pentenal C6H10O RCQKLWAPRHHRNN-UHFFFAOYSA-N CC(CC=C)C=O InChI=1S/C6H10O/c1-3-4-6(2)5-7/h3,5-6H,1,4H2,2H3 2-methylpent-4-enal 98.14 521355 BXGC0001568 Fragransol C C21H24O5 JRYJEMVPVZEOPW-AATRIKPKSA-N COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C=C1 InChI=1S/C21H24O5/c1-13-16-10-14(6-5-9-22)11-19(25-4)21(16)26-20(13)15-7-8-17(23-2)18(12-15)24-3/h5-8,10-13,20,22H,9H2,1-4H3/b6-5+ (2E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol 356.41 14018335 BXGC0001569 2-Feruloyl-1-sinapoylgentiobiose C33H40O18 QYKVHEQRAXPEEL-XVYDYJIPSA-N COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+ 4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 724.66 131750999 BXGC0001570 1,2-Disinapoylgentiobiose C34H42O19 MBGNTECDWBKCKH-KQQUZDAGSA-N COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+ 4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 754.69 131751000 BXGC0001571 2-Feruloyl-1,2'-disinapoylgentiobiose C44H50O22 AZUSMVXIHUPOCX-UQYOVKQCSA-N COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O InChI=1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18,30-31,37-46,50-55H,19-20H 6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 930.85 131751001 BXGC0001572 Torvoside G C34H56O9 BDENGJXHUIIQRH-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C InChI=1S/C34H56O9/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)8-13-34(40-5)19(2)27-25(43-34)15-24-22-7-6-20-14-21(36)9-11-32(20,3)23(22)10-12-33(24,27)4/h18-20,22-31,35,37-39H,6-17H2,1-5H3 6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-one 608.8 131751002 BXGC0001573 Physoperuvine C8H15NO BKWVNPXVPQOROM-JAMMHHFISA-N CN1[C@@H]2CCC1(O)CCC2 InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3/t7-,8?/m0/s1 (5S)-8-methyl-8-azabicyclo[3.2.1]octan-1-ol 141.21 131751003 BXGC0001574 Pipernonaline C21H27NO3 PKLGRWSJBLGIBF-JMQWPVDRSA-N O=C(\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C21H27NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+ (2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one 341.44 9974595 CHEMBL450332 BXGC0001575 Piperolein B C21H29NO3 FAXXHNWVMKTOFF-UXBLZVDNSA-N O=C(CCCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+ (8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one 343.46 21580213 CHEMBL256214 BXGC0001576 Platydesminium C16H20NO3 HXSFUGOHWOKESA-UHFFFAOYSA-N COC1=C2CC(OC2=[N+](C)C2=C1C=CC=C2)C(C)(C)O InChI=1S/C16H20NO3/c1-16(2,18)13-9-11-14(19-4)10-7-5-6-8-12(10)17(3)15(11)20-13/h5-8,13,18H,9H2,1-4H3/q+1 2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2H,3H-furo[2,3-b]quinolin-9-ium 274.33 5319758 BXGC0001577 O-Oxalylhomoserine C6H9NO6 VKKDEHWBBKSWQQ-UHFFFAOYSA-N NC(CCOC(=O)C(O)=O)C(O)=O InChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11) 2-amino-4-[(carboxycarbonyl)oxy]butanoic acid 191.14 75144733 BXGC0001578 Corchoroside B C29H42O8 QREPIJRHFLRVPB-UHFFFAOYSA-N CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1O InChI=1S/C29H42O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12-13,15,18-21,23-26,31-34H,4-11,14H2,1-3H3 4-{11-hydroxy-2,15-dimethyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-14-yl}-2,5-dihydrofuran-2-one 518.64 12303931 BXGC0001579 (R)-Pronuciferine C19H21NO3 WUYQEGNOQLRQAQ-UHFFFAOYSA-N COC1=C(OC)C2=C3C(CC22C=CC(=O)C=C2)N(C)CCC3=C1 InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3 10',11'-dimethoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0?,12]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one 311.37 628376 BXGC0001580 6-Acetyl-1,2,3,4-tetrahydropyridine C7H11NO GNZWXNKZMHJXNU-UHFFFAOYSA-N CC(=O)C1=NCCCC1 InChI=1S/C7H11NO/c1-6(9)7-4-2-3-5-8-7/h2-5H2,1H3 1-(3,4,5,6-tetrahydropyridin-2-yl)ethan-1-one 125.17 520300 BXGC0001581 (S)-Actinidine C10H13N ZHQQRIUYLMXDPP-UHFFFAOYSA-N CC1CCC2=C(C)C=NC=C12 InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3 4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridine 147.22 3530562 BXGC0001582 N-(p-Hydroxyphenethyl)actinidine C18H22NO CKHCFVWFFIHGMT-UHFFFAOYSA-O CC1CCC2=C(C)C=[N+](CCC3=CC=C(O)C=C3)C=C12 InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1 2-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium 268.37 3536737 BXGC0001583 Actinodaphnine C18H17NO4 VYJUHRAQPIBWNV-UHFFFAOYSA-N COC1=C(O)C=C2CC3NCCC4=C3C(=C3OCOC3=C4)C2=C1 InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3 17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1,6,8(20),14,16,18-hexaen-16-ol 311.33 5089476 BXGC0001584 Anonaine C17H15NO2 VZTUKBKUWSHDFM-UHFFFAOYSA-N C1OC2=C(O1)C1=C3C(CC4=CC=CC=C14)NCCC3=C2 InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2 3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,14,16,18-hexaene 265.31 3462225 BXGC0001585 N-Acetylanonaine C19H17NO3 XVIHBNVDAPQBRH-UHFFFAOYSA-N CC(=O)N1CCC2=CC3=C(OCO3)C3=C2C1CC1=CC=CC=C31 InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3 1-{3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethan-1-one 307.34 78411088 BXGC0001586 Dehydroanonaine C17H13NO2 VNNKFCMTGJUPOQ-UHFFFAOYSA-N C1OC2=C(O1)C1=C3C(CCNC3=CC3=CC=CC=C13)=C2 InChI=1S/C17H13NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,7-8,18H,5-6,9H2 3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,12,14,16,18-heptaene 263.29 85821358 BXGC0001587 Arborine C16H14N2O XVPZRKIQCKKYNE-UHFFFAOYSA-N CN1C(CC2=CC=CC=C2)=NC(=O)C2=CC=CC=C12 InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 2-benzyl-1-methyl-1,4-dihydroquinazolin-4-one 250.3 63123 CHEMBL448122 BXGC0001588 Arecaidine C7H11NO2 DNJFTXKSFAMXQF-UHFFFAOYSA-N CN1CCC=C(C1)C(O)=O InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid 141.17 10355 50000107 CHEMBL432561 BXGC0001589 Arecoline C8H13NO2 HJJPJSXJAXAIPN-UHFFFAOYSA-N COC(=O)C1=CCCN(C)C1 InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate 155.19 2230 DB04365 46858 CHEMBL7303 BXGC0001590 Arenaine C11H17N3O JICZMZVYTMAXGX-UHFFFAOYSA-N CC1C2CCC(C)(C=C)N2C(=N)NC1=O InChI=1S/C11H17N3O/c1-4-11(3)6-5-8-7(2)9(15)13-10(12)14(8)11/h4,7-8H,1,5-6H2,2-3H3,(H2,12,13,15) 7-ethenyl-1-imino-4,7-dimethyl-octahydropyrrolo[1,2-c]pyrimidin-3-one 207.27 3530563 BXGC0001591 (+)-O-Methylarmepavine C20H25NO3 LZJWNVLTWYMMDJ-UHFFFAOYSA-N COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1 InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline 327.42 259676 CHEMBL452500 BXGC0001592 Asimilobine C17H17NO2 NBDNEUOVIJYCGZ-UHFFFAOYSA-N COC1=C(O)C=C2CCNC3CC4=CC=CC=C4C1=C23 InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3 16-methoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,13,15-hexaen-15-ol 267.32 12308663 CHEMBL4069337 BXGC0001593 Cavipetin B C28H38O8 AHOSPPOAEYRVLQ-WQNLBOQCSA-N C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)\C=C\C(O)=O)=C/CC\C(C)=C\COC(=O)\C=C\C(O)=O InChI=1S/C28H38O8/c1-21(10-6-12-23(3)18-19-35-27(33)16-14-25(29)30)8-5-9-22(2)11-7-13-24(4)20-36-28(34)17-15-26(31)32/h9-10,13-18H,5-8,11-12,19-20H2,1-4H3,(H,29,30)(H,31,32)/b16-14+,17-15+,21-10+,22-9+,23-18+,24-13+ (2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoic acid 502.6 11237396 CHEMBL469857 BXGC0001594 Cavipetin A C30H42O8 GUDPQPGYABLCEA-OWQAWYIFSA-N C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)C(\C)=C\C(O)=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O InChI=1S/C30H42O8/c1-21(12-8-14-23(3)16-17-37-29(35)25(5)18-27(31)32)10-7-11-22(2)13-9-15-24(4)20-38-30(36)26(6)19-28(33)34/h11-12,15-16,18-19H,7-10,13-14,17,20H2,1-6H3,(H,31,32)(H,33,34)/b21-12+,22-11+,23-16+,24-15+,25-18+,26-19+ (2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxy-2-methylprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid 530.65 14527061 BXGC0001595 Cavipetin E C58H80O16 OBWHEVBMUGROFH-VYCOVFBUSA-N C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)C(\C)=C\C(O)=O)=C/CC\C(C)=C\COC(=O)\C=C\C(O)=O.C\C(CC\C=C(/C)CC\C=C(/C)COC(=O)\C=C\C(O)=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O InChI=1S/2C29H40O8/c1-21(11-7-13-23(3)17-18-36-29(35)25(5)19-27(32)33)9-6-10-22(2)12-8-14-24(4)20-37-28(34)16-15-26(30)31;1-21(11-7-13-23(3)17-18-36-28(34)16-15-26(30)31)9-6-10-22(2)12-8-14-24(4)20-37-29(35)25(5)19-27(32)33/h2*10-11,14-17,19H,6-9,12-13,18 (2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid; (2E)-4-{[(2E,6E,10E,14E)-16-{[(2E)-3-carboxyprop-2-enoyl]oxy}-3,7,11,15-tetramethylhexadeca-2,6,10,14-t 1033.25 BXGC0001596 Cavipetin D C25H38O5 OYLSINCAGYDFBO-SDWHTVMGSA-N C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC(=O)C(\C)=C\C(O)=O InChI=1S/C25H38O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17,26H,6-9,12-13,16,18H2,1-5H3,(H,27,28)/b19-11+,20-10+,21-15+,22-14+,23-17+ (2E)-4-{[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-3-methyl-4-oxobut-2-enoic acid 418.57 14527064 BXGC0001597 Cavipetin C C24H36O4 JYQVRBSGMTVCKG-JIDRUIINSA-N C\C(CC\C=C(/C)CC\C=C(/C)C=O)=C/CC\C(C)=C\COC(=O)C(\C)=C\O InChI=1S/C24H36O4/c1-19(9-6-10-20(2)12-8-14-22(4)17-25)11-7-13-21(3)15-16-28-24(27)23(5)18-26/h10-11,14-15,17-18,26H,6-9,12-13,16H2,1-5H3/b19-11+,20-10+,21-15+,22-14+,23-18+ (2E,6E,10E,14E)-3,7,11,15-tetramethyl-16-oxohexadeca-2,6,10,14-tetraen-1-yl (2E)-3-hydroxy-2-methylprop-2-enoate 388.54 14527070 BXGC0001598 Ethyl (3R,5Z)-3-hydroxy-5-octenoate C10H18O3 UIWVSNIRNXLEKC-WAYWQWQTSA-N CCOC(=O)CC(O)C\C=C/CC InChI=1S/C10H18O3/c1-3-5-6-7-9(11)8-10(12)13-4-2/h5-6,9,11H,3-4,7-8H2,1-2H3/b6-5- ethyl (5Z)-3-hydroxyoct-5-enoate 186.25 101998819 BXGC0001599 (3R,5Z)-5-Octene-1,3-diol C8H16O2 QTHIKVMVWXLPKQ-ARJAWSKDSA-N CC\C=C/CC(O)CCO InChI=1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h3-4,8-10H,2,5-7H2,1H3/b4-3- (5Z)-oct-5-ene-1,3-diol 144.21 21159437 BXGC0001600 3-Hydroxy-5Z-octenyl acetate C10H18O3 WWZCBOHSNDHUER-PLNGDYQASA-N CC\C=C/CC(O)CCOC(C)=O InChI=1S/C10H18O3/c1-3-4-5-6-10(12)7-8-13-9(2)11/h4-5,10,12H,3,6-8H2,1-2H3/b5-4- (5Z)-3-hydroxyoct-5-en-1-yl acetate 186.25 92034372 BXGC0001601 Citroside A C19H30O8 XTODSGVDHGMKSN-UHFFFAOYSA-N CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3 4-(4-hydroxy-2,2,6-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene)but-3-en-2-one 386.44 14312560 BXGC0001602 Myrtine C10H17NO GDQCWCOVKFXWMP-UHFFFAOYSA-N CC1CC(=O)CC2CCCCN12 InChI=1S/C10H17NO/c1-8-6-10(12)7-9-4-2-3-5-11(8)9/h8-9H,2-7H2,1H3 4-methyl-octahydro-1H-quinolizin-2-one 167.25 433955 BXGC0001603 Maltoxazine C10H13NO2 MTHASAHNRVFFOM-UHFFFAOYSA-N O=C1CCC2=C1N1CCCC1OC2 InChI=1S/C10H13NO2/c12-8-4-3-7-6-13-9-2-1-5-11(9)10(7)8/h9H,1-6H2 8-oxa-1-azatricyclo[7.3.0.02,?]dodec-2(6)-en-3-one 179.22 13875298 BXGC0001604 Citrusinine II C15H13NO5 QEGXAAUCDUFHPJ-UHFFFAOYSA-N COC1=C(O)C=C(O)C2=C1N(C)C1=C(C=CC=C1O)C2=O InChI=1S/C15H13NO5/c1-16-12-7(4-3-5-8(12)17)14(20)11-9(18)6-10(19)15(21-2)13(11)16/h3-6,17-19H,1-2H3 1,3,5-trihydroxy-4-methoxy-10-methyl-9,10-dihydroacridin-9-one 287.27 10016895 50336480 CHEMBL465847 BXGC0001605 Citrusinine I C16H15NO5 UTEAJHNFBCLZHN-UHFFFAOYSA-N COC1=C(OC)C2=C(C(O)=C1)C(=O)C1=C(N2C)C(O)=CC=C1 InChI=1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3 1,5-dihydroxy-3,4-dimethoxy-10-methyl-9,10-dihydroacridin-9-one 301.29 5487772 50336481 CHEMBL451705 BXGC0001606 Citracridone I C20H19NO5 DIDVBISMWJGFOF-UHFFFAOYSA-N COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CC(C)(C)O3)C2=O InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-13(23)15-16(10)21(3)17-11(18(15)24)5-6-12(22)19(17)25-4/h5-9,22-23H,1-4H3 7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one 353.37 5487591 CHEMBL451706 BXGC0001607 (S)-Isowillardiine C7H9N3O4 AZSWUZQIIMMKOZ-UHFFFAOYSA-N NC(CN1C(O)=NC=CC1=O)C(O)=O InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13) 2-amino-3-(2-hydroxy-6-oxo-1,6-dihydropyrimidin-1-yl)propanoic acid 199.16 4479246 BXGC0001608 (E)-4-Methoxy-3,3',5,5'-tetrahydroxystilbene C15H14O5 BKJYMZRGLINXRP-IHWYPQMZSA-N COC1=C(O)C=C(\C=C/C2=CC(O)=CC(O)=C2)C=C1O InChI=1S/C15H14O5/c1-20-15-13(18)6-10(7-14(15)19)3-2-9-4-11(16)8-12(17)5-9/h2-8,16-19H,1H3/b3-2- 5-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol 274.27 13499471 BXGC0001609 Roquefortine C22H23N5O2 SPWSUFUPTSJWNG-CXUHLZMHSA-N CC(C)(C=C)C12CC3N(C1NC1=C2C=CC=C1)C(=O)\C(NC3=O)=C/C1=CNC=N1 InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+ (4E)-4-(1H-imidazol-4-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,?.01?,1?]hexadeca-10(15),11,13-triene-3,6-dione 389.45 5935070 BXGC0001610 2-[4-(3,4-Methylenedioxyphenyl)butyl]-4(1H)-quinolinone C20H19NO3 WVIITJBBQPBPEB-UHFFFAOYSA-N O=C1C=C(CCCCC2=CC3=C(OCO3)C=C2)NC2=CC=CC=C12 InChI=1S/C20H19NO3/c22-18-12-15(21-17-8-4-3-7-16(17)18)6-2-1-5-14-9-10-19-20(11-14)24-13-23-19/h3-4,7-12H,1-2,5-6,13H2,(H,21,22) 2-[4-(2H-1,3-benzodioxol-5-yl)butyl]-1,4-dihydroquinolin-4-one 321.37 6325654 CHEMBL2272377 BXGC0001611 Zapotidine C7H9N3S OXVNSOXLMCVHBU-UHFFFAOYSA-N CN1CCC2=CN=CN2C1=S InChI=1S/C7H9N3S/c1-9-3-2-6-4-8-5-10(6)7(9)11/h4-5H,2-3H2,1H3 6-methyl-5H,6H,7H,8H-imidazo[1,5-c]pyrimidine-5-thione 167.23 12445018 BXGC0001612 Gravacridonechlorine C19H18ClNO4 NJSSDVNYKRNTDP-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(Cl)CO)C=C2O InChI=1S/C19H18ClNO4/c1-19(20,9-22)15-7-11-14(25-15)8-13(23)16-17(11)21(2)12-6-4-3-5-10(12)18(16)24/h3-6,8,15,22-23H,7,9H2,1-2H3 2-(2-chloro-1-hydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 359.8 5315835 BXGC0001613 Trigonelline C7H7NO2 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 1-methylpyridin-1-ium-3-carboxylate 137.14 5570 CHEMBL350675 BXGC0001614 Myosmine C9H10N2 DPNGWXJMIILTBS-UHFFFAOYSA-N C1CN=C(C1)C1=CN=CC=C1 InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine 146.19 442649 50125053 CHEMBL423429 BXGC0001615 (E)-Zeatin C10H13N5O UZKQTCBAMSWPJD-FARCUNLSSA-N C\C(CO)=C/CNC1=NC=NC2=C1NC=N2 InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ (2E)-2-methyl-4-[(7H-purin-6-yl)amino]but-2-en-1-ol 219.24 449093 ZEA 227637 CHEMBL525239 BXGC0001616 (E)-Ribosylzeatin C15H21N5O5 GOSWTRUMMSCNCW-KRXBUXKQSA-N C\C(CO)=C/CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+ 2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 351.36 5375662 BXGC0001617 N6-Prenyladenine C10H13N5 HYVABZIGRDEKCD-UHFFFAOYSA-N CC(C)=CCNC1=C2N=CNC2=NC=N1 InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine 203.24 92180 DB08768 ZIP CHEMBL476189 BXGC0001618 Cepharadione B C19H15NO4 AFKGBLKLNRDQFN-UHFFFAOYSA-N COC1=C(OC)C2=C3C(=CC4=CC=CC=C24)N(C)C(=O)C(=O)C3=C1 InChI=1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione 321.33 189151 CHEMBL396085 BXGC0001619 4-(1-Guanidino)butyric acid C5H11N3O2 TUHVEAJXIMEOSA-UHFFFAOYSA-N NC(N)=NCCCC(O)=O InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) 4-[(diaminomethylidene)amino]butanoic acid 145.16 500 ALG CHEMBL21157 BXGC0001620 L-N-Carboxymethylserine C5H9NO5 NAALTSITEQTADZ-UHFFFAOYSA-N OCC(NCC(O)=O)C(O)=O InChI=1S/C5H9NO5/c7-2-3(5(10)11)6-1-4(8)9/h3,6-7H,1-2H2,(H,8,9)(H,10,11) 2-[(carboxymethyl)amino]-3-hydroxypropanoic acid 163.13 435401 BXGC0001621 Simmondsin C16H25NO9 KURSRHBVYUACKS-CLTKARDFSA-N COC1CC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C#N)C(O)C1OC InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3- 2-[(1E)-2-hydroxy-3,4-dimethoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile 375.37 5884740 BXGC0001622 Manglupenone C30H44O2 ZQIULKXWJGSFAC-UHFFFAOYSA-N CC12CCC(C1C1=CCC3C4(C)C=CC(=O)C(C)(C)C4CCC3(C)C1(C)CC2)C(=C)CO InChI=1S/C30H44O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,12,14,20,22-23,25,31H,1,9-11,13,15-18H2,2-7H3 8-(3-hydroxyprop-1-en-2-yl)-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosa-10,15-dien-17-one 436.67 131751009 BXGC0001623 L-Tryptophan C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid 204.23 6305 DB00150 TRP 21974 CHEMBL54976 BXGC0001624 (??)-Tryptophan C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N NC(CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) 2-amino-3-(1H-indol-3-yl)propanoic acid 204.23 1148 92685 CHEMBL484901 BXGC0001625 L-2-Amino-3-(4-aminophenyl)propanoic acid C9H12N2O2 CMUHFUGDYMFHEI-UHFFFAOYSA-N NC(CC1=CC=C(N)C=C1)C(O)=O InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13) 2-amino-3-(4-aminophenyl)propanoic acid 180.2 95174 36558 BXGC0001626 3-Aminopropanoic acid C3H7NO2 UCMIRNVEIXFBKS-UHFFFAOYSA-N NCCC(O)=O InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) 3-aminopropanoic acid 89.09 239 DB03107 BAL 50000102 CHEMBL297569 BXGC0001627 N-(Carbomethoxyacetyl)-4-chloro-L-tryptophan C15H15ClN2O5 ITVFBZXHWIFZDX-UHFFFAOYSA-N COC(=O)C\C(O)=N\C(CC1=CNC2=CC=CC(Cl)=C12)C(O)=O InChI=1S/C15H15ClN2O5/c1-23-13(20)6-12(19)18-11(15(21)22)5-8-7-17-10-4-2-3-9(16)14(8)10/h2-4,7,11,17H,5-6H2,1H3,(H,18,19)(H,21,22) 3-(4-chloro-1H-indol-3-yl)-2-[(Z)-(1-hydroxy-3-methoxy-3-oxopropylidene)amino]propanoic acid 338.74 131751010 BXGC0001628 N-(Carbethoxyacetyl)-4-chloro-L-tryptophan C16H17ClN2O5 DWVLUSJVGYOTDB-UHFFFAOYSA-N CCOC(=O)C\C(O)=N\C(CC1=CNC2=CC=CC(Cl)=C12)C(O)=O InChI=1S/C16H17ClN2O5/c1-2-24-14(21)7-13(20)19-12(16(22)23)6-9-8-18-11-5-3-4-10(17)15(9)11/h3-5,8,12,18H,2,6-7H2,1H3,(H,19,20)(H,22,23) 3-(4-chloro-1H-indol-3-yl)-2-[(Z)-(3-ethoxy-1-hydroxy-3-oxopropylidene)amino]propanoic acid 352.77 131751011 BXGC0001629 4-Chloro-L-tryptophan C11H11ClN2O2 NRTHKYABOMUPSC-UHFFFAOYSA-N NC(CC1=CNC2=CC=CC(Cl)=C12)C(O)=O InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16) 2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid 238.67 14048817 BXGC0001630 Arginine C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N N[C@@H](CCCNC(N)=N)C(O)=O InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 (2S)-2-amino-5-carbamimidamidopentanoic acid 174.2 6322 DB00125 181132 CHEMBL1485 BXGC0001631 Substance P C63H98N18O13S ADNPLDHMAVUMIW-SGTHPBLKSA-N CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(N)=O InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77- (2S)-2-[(2R)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-N-[(1R)-1-{[(1R)-1-[({[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbam 1347.63 44359816 CHEMBL216421 BXGC0001632 L-Hexahydro-3-imino-1,2,4-oxadiazepine-3-carboxylic acid C5H9N3O3 UZFZWWMIJQSJMA-UHFFFAOYSA-N OC(=O)C1CCONC(=N)N1 InChI=1S/C5H9N3O3/c6-5-7-3(4(9)10)1-2-11-8-5/h3H,1-2H2,(H,9,10)(H3,6,7,8) 3-imino-1,2,4-oxadiazepane-5-carboxylic acid 159.14 86205608 BXGC0001633 Selenocysteine C3H7NO2Se ZKZBPNGNEQAJSX-UHFFFAOYSA-N NC(C[SeH])C(O)=O InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) (2R)-2-amino-3-selanylpropanoic acid 168.05 851 BXGC0001634 Panax ginseng Tetrapeptide C18H33N7O7 LTKLLKUVWGIOLS-WDMOLILDSA-N [H][C@](N)(C(C)C)C(O)=N[C@]([H])(CCC(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=NCC(O)=O)C(O)=O InChI=1S/C18H33N7O7/c1-9(2)14(19)16(30)25-11(17(31)32)5-6-12(26)24-10(4-3-7-22-18(20)21)15(29)23-8-13(27)28/h9-11,14H,3-8,19H2,1-2H3,(H,23,29)(H,24,26)(H,25,30)(H,27,28)(H,31,32)(H4,20,21,22)/t10-,11+,14-/m0/s1 (2R)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-4-{[(1S)-4-carbamimidamido-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]butyl]-C-hydroxycarbonimidoyl}butanoic acid 459.5 10253669 BXGC0001635 (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether C20H30O FJIANVHLTBASMV-UHFFFAOYSA-N CC(C)C1=CC(OC2(CCC(C)=CC2)C(C)C)=C(C)C=C1 InChI=1S/C20H30O/c1-14(2)18-8-7-17(6)19(13-18)21-20(15(3)4)11-9-16(5)10-12-20/h7-9,13-15H,10-12H2,1-6H3 1-methyl-2-{[4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl]oxy}-4-(propan-2-yl)benzene 286.45 131751012 BXGC0001636 Armillaripin C24H30O6 BGKXQRPQNIXIMH-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C2C(C=O)=CC2(O)CC(C)(C)CC32)C(C)=C1 InChI=1S/C24H30O6/c1-13-6-15(29-5)7-16(26)19(13)21(27)30-17-9-23(4)18-10-22(2,3)12-24(18,28)8-14(11-25)20(17)23/h6-8,11,17-18,20,26,28H,9-10,12H2,1-5H3 3-formyl-4a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 414.49 21124297 BXGC0001637 L-2-Amino-5-(methylthio)pentanoic acid C6H13NO2S SFSJZXMDTNDWIX-UHFFFAOYSA-N CSCCCC(N)C(O)=O InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) 2-amino-5-(methylsulfanyl)pentanoic acid 163.24 11298145 BXGC0001638 2-Amino-3,4-dihydroxypentanedioic acid C5H9NO6 SODSBJHVKSGOIZ-UHFFFAOYSA-N NC(C(O)C(O)C(O)=O)C(O)=O InChI=1S/C5H9NO6/c6-1(4(9)10)2(7)3(8)5(11)12/h1-3,7-8H,6H2,(H,9,10)(H,11,12) 2-amino-3,4-dihydroxypentanedioic acid 179.13 22326306 BXGC0001639 4-Amino-2-methylenebutanoic acid C5H9NO2 FTWHFXMUJQRNBK-UHFFFAOYSA-N NCCC(=C)C(O)=O InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8) 4-amino-2-methylidenebutanoic acid 115.13 5318003 BXGC0001640 L-2-Amino-3-methylenehexanoic acid C7H13NO2 ZJMPUKNPMYTOOX-UHFFFAOYSA-N CCCC(=C)C(N)C(O)=O InChI=1S/C7H13NO2/c1-3-4-5(2)6(8)7(9)10/h6H,2-4,8H2,1H3,(H,9,10) 2-amino-3-methylidenehexanoic acid 143.18 76223581 BXGC0001641 (2R,2'S)-Isobuteine C7H13NO4S QSPWUNSFUXUUDG-UHFFFAOYSA-N CC(CSCC(N)C(O)=O)C(O)=O InChI=1S/C7H13NO4S/c1-4(6(9)10)2-13-3-5(8)7(11)12/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12) 2-amino-3-[(2-carboxy-2-methylethyl)sulfanyl]propanoic acid 207.25 14889929 BXGC0001642 Tricholomic acid C5H8N2O4 NTHMUJMQOXQYBR-UHFFFAOYSA-N NC(C1CC(=O)NO1)C(O)=O InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10) 2-amino-2-(3-oxo-1,2-oxazolidin-5-yl)acetic acid 160.13 151031 CHEMBL408899 BXGC0001643 Na-L-Glutamyl-L-aspartic acid C9H14N2O7 FYYSIASRLDJUNP-UHFFFAOYSA-N NC(CCC(O)=O)C(\O)=N\C(CC(O)=O)C(O)=O InChI=1S/C9H14N2O7/c10-4(1-2-6(12)13)8(16)11-5(9(17)18)3-7(14)15/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18) (2S)-2-[(2S)-2-amino-4-carboxybutanamido]butanedioic acid 262.22 302427 BXGC0001644 Quercetin 3-glucosyl-(1->2)-galactosyl-(1->2)-glucoside C33H40O22 IQBMWEYFKNVACH-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O22/c34-6-15-19(41)23(45)26(48)31(50-15)54-29-24(46)20(42)17(8-36)52-33(29)55-30-25(47)21(43)16(7-35)51-32(30)53-28-22(44)18-13(40)4-10(37)5-14(18)49-27(28)9-1-2-11(38)12(39)3-9/h1-5,15-17,19-21,23-26,29-43,45-48H,6-8H2 3-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 788.66 16745399 CHEMBL1413586 BXGC0001645 Quercetin 3-(6''''-feruloylglucosyl)-(1->2)-galactosyl-(1->2)-glucoside C43H48O25 AZGSHRDQKXNYSL-XVNBXDOJSA-N COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(OC4C(OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)OC(CO)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)=C1 InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)61-14-26-31(54)33(56)36(59)41(65-26)67-39-34(57)29(52)25(13-45)64-43(39)68-40-35(58)30(53)24(12-44)63-42(40)66-38-32(55)28-21(50)10-17(46)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,3 [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 964.83 131751014 BXGC0001646 Avenic acid A C12H22N2O8 QUKMQOBHQMWLLR-UHFFFAOYSA-N OCCC(NCCC(NCCC(O)C(O)=O)C(O)=O)C(O)=O InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22) 4-({1-carboxy-3-[(1-carboxy-3-hydroxypropyl)amino]propyl}amino)-2-hydroxybutanoic acid 322.31 16070004 BXGC0001647 Lycoperdic acid C8H11NO6 ZQVZYZVRVFBTDG-UHFFFAOYSA-N NC(CC1(CCC(=O)O1)C(O)=O)C(O)=O InChI=1S/C8H11NO6/c9-4(6(11)12)3-8(7(13)14)2-1-5(10)15-8/h4H,1-3,9H2,(H,11,12)(H,13,14) 2-(2-amino-2-carboxyethyl)-5-oxooxolane-2-carboxylic acid 217.18 85157543 BXGC0001648 L-Linalool 3-glucoside C16H28O6 FLXYFXDZJHWWGW-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C16H28O6/c1-5-16(4,8-6-7-10(2)3)22-15-14(20)13(19)12(18)11(9-17)21-15/h5,7,11-15,17-20H,1,6,8-9H2,2-4H3 2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 316.39 14190656 BXGC0001649 Ng-L-Glutamyl-L-aspartic acid C9H14N2O7 JTJZAUVWVBUZAU-WHFBIAKZSA-N N[C@@H](CCC(=O)N[C@@H](CC(O)=O)C(O)=O)C(O)=O InChI=1S/C9H14N2O7/c10-4(8(15)16)1-2-6(12)11-5(9(17)18)3-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t4-,5-/m0/s1 (2S)-2-[(4S)-4-amino-4-carboxybutanamido]butanedioic acid 262.22 161197 BXGC0001650 Strobilurin A C16H18O3 JSCQSBGXKRTPHZ-VTCBNAHJSA-N CO\C=C(\C(\C)=C\C=C/C1=CC=CC=C1)/C(=O)OC InChI=1S/C16H18O3/c1-13(15(12-18-2)16(17)19-3)8-7-11-14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7-,13-8+,15-12- methyl (2Z,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-phenylhexa-3,5-dienoate 258.31 131751015 BXGC0001651 xi-Linalool 3-[arabinosyl-(1->6)-glucoside] C21H36O10 OKNPZRJNRSGKME-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3 2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 448.5 73410547 BXGC0001652 xi-Linalool 3-[rhamnosyl-(1->6)-glucoside] C22H38O10 SZTBSKBBYWJFEJ-UHFFFAOYSA-N CC1OC(OCC2OC(OC(C)(CCC=C(C)C)C=C)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C22H38O10/c1-6-22(5,9-7-8-11(2)3)32-21-19(28)17(26)15(24)13(31-21)10-29-20-18(27)16(25)14(23)12(4)30-20/h6,8,12-21,23-28H,1,7,9-10H2,2-5H3 2-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol 462.53 15624187 BXGC0001653 28-Homobrassinolide C29H50O6 HJIKODJJEORHMZ-UHFFFAOYSA-N CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3 15-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,?.012,1?]octadecan-8-one 494.7 4285635 BXGC0001654 Linalyl formate C11H18O2 JZOCDHMHLGUPFI-UHFFFAOYSA-N CC(C)=CCCC(C)(OC=O)C=C InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3 3,7-dimethylocta-1,6-dien-3-yl formate 182.26 61040 CHEMBL3185940 BXGC0001655 Linalyl propionate C13H22O2 WAQIIHCCEMGYKP-UHFFFAOYSA-N CCC(=O)OC(C)(CCC=C(C)C)C=C InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3 3,7-dimethylocta-1,6-dien-3-yl propanoate 210.31 61098 CHEMBL3186660 BXGC0001656 Linalyl isobutyrate C14H24O2 JZIARAQCPRDGAC-UHFFFAOYSA-N CC(C)C(=O)OC(C)(CCC=C(C)C)C=C InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate 224.34 6532 CHEMBL3185164 BXGC0001657 Linalyl butyrate C14H24O2 FHLGUOHLUFIAAA-UHFFFAOYSA-N CCCC(=O)OC(C)(CCC=C(C)C)C=C InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3 3,7-dimethylocta-1,6-dien-3-yl butanoate 224.34 62321 BXGC0001658 Linalyl isovalerate C15H26O2 WCDGWAIZRYMVOW-UHFFFAOYSA-N CC(C)CC(=O)OC(C)(CCC=C(C)C)C=C InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3 3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate 238.37 240119 CHEMBL3183593 BXGC0001659 Linalyl caprylate C18H32O2 OJKMRECJBIPPRG-UHFFFAOYSA-N CCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C InChI=1S/C18H32O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7,13H,2,6,8-12,14-15H2,1,3-5H3 3,7-dimethylocta-1,6-dien-3-yl octanoate 280.45 61435 BXGC0001660 Linalyl benzoate C17H22O2 BTJXBZZBBNNTOV-UHFFFAOYSA-N CC(C)=CCCC(C)(OC(=O)C1=CC=CC=C1)C=C InChI=1S/C17H22O2/c1-5-17(4,13-9-10-14(2)3)19-16(18)15-11-7-6-8-12-15/h5-8,10-12H,1,9,13H2,2-4H3 3,7-dimethylocta-1,6-dien-3-yl benzoate 258.36 31353 CHEMBL3185292 BXGC0001661 Loquatifolin A C39H66O18 OJGRBKZBRBHZGE-NBVRZTHBSA-N CC1OC(OCC2OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C2OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-32(49)28(45)34(22(54-38)16-50-35-29(46)25(42)23(40)19(5)51-35)56-37-31(48)27(44)33(21(7)53-37)55-36-30(47)26(43)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14+ 2-{[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol 822.93 131751016 BXGC0001662 Simulansamide C22H23NO6 QNIQCCMVUPVMMU-UHFFFAOYSA-N COC1=C(OC)C=C2C(C=CC(C3=C(O)C(OC)=C(OC)C=C3)=C2N(C)C=O)=C1 InChI=1S/C22H23NO6/c1-23(12-24)20-14(15-8-9-17(26-2)22(29-5)21(15)25)7-6-13-10-18(27-3)19(28-4)11-16(13)20/h6-12,25H,1-5H3 N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide 397.42 5321312 BXGC0001663 Emblicanin B C34H20O22 JNSDMRUXOVAXNP-LOKFHWFJSA-N OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1[C@@H](COC2=O)OC(=O)C2=C1OC(=O)C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1C(=O)O2 InChI=1S/C34H20O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27,35-46H,5H2/t14-,27-/m1/s1 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-2(19),5(10),6,8,11,13,15,26(31),27,29,32,34,36-tridecaene-4,17,20,25,38-pentone 780.51 119058017 BXGC0001664 Emblicanin A C34H22O22 UEHSSTYZXFBDNL-DNOBIOAJSA-N OC1=CC(=CC(O)=C1O)C(=O)OC1=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]12 InChI=1S/C34H22O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27,35-46H,7H2/t18-,27-/m1/s1 3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,11,20,22-heptaen-11-yl 3,4,5-trihydroxybenzoate 782.53 119058016 BXGC0001665 Rollinecin A C37H68O7 XNZJLZFJXAKNCP-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-11-10-12-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3 5-methyl-3-{2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one 624.93 78172839 BXGC0001666 Fragransol D C21H22O6 ALMMZKOPVITQNK-SNAWJCMRSA-N COC1=CC(\C=C\CO)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1 InChI=1S/C21H22O6/c1-12-15-7-13(5-4-6-22)8-16(23-2)20(15)27-19(12)14-9-17(24-3)21-18(10-14)25-11-26-21/h4-5,7-10,12,19,22H,6,11H2,1-3H3/b5-4+ (2E)-3-[7-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol 370.4 14018337 BXGC0001667 Rollidecin A C37H66O8 XPAKKKLOWFSUAV-UHFFFAOYSA-N CCCCCCCCCCC(O)C(O)CCC(O)C1CCC(O1)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)32(40)20-21-33(41)34-23-24-36(45-34)35-22-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 3-(2-hydroxy-9-{5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl}nonyl)-5-methyl-2,5-dihydrofuran-2-one 638.92 5116866 BXGC0001668 Okadaic acid C44H68O13 QNDVLZJODHBUFM-MDZDMXLPSA-N CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1OC2(CCCCO2)CCC1C InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4, 2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpr 805 5353844 CHEMBL1613688 BXGC0001669 Dinophysistoxin 1 C45H70O13 CLBIEZBAENPDFY-ZHACJKMWSA-N CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1OC2(CCC1C)OCCCC2C InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2, 3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hydroxy-2-met 819.03 6437058 BXGC0001670 35S-Methylokadaic acid 7-hexadecanoate C61H100O14 KZFKUHIFDVFMKF-OCEACIFDSA-N CCCCCCCCCCCCCCCC(=O)OC1CCC(CC(C)(O)C(O)=O)OC11OC(CC(C)=C1)C(C)\C=C\C1CCC2(CCC3OC(C(O)CC(C)C4OC5(CCC4C)OCCCC5C)C(=C)C(O)C3O2)O1 InChI=1S/C61H100O14/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-52(63)70-51-28-27-47(39-58(8,67)57(65)66)72-61(51)38-40(2)36-50(73-61)41(3)25-26-46-30-32-59(71-46)33-31-49-56(74-59)53(64)45(7)55(69-49)48(62)37-43(5)54-42(4)29-34-60(75-54)44(6)23-22-35-68- 3-{8-[(3E)-4-[6'-(3-{3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-1-hydroxybutyl)-8'-hydroxy-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-(hexadecanoyloxy)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-hyd 1057.44 6442341 BXGC0001671 Squamotacin C37H66O7 GXZZLWVQYXFTJE-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-11-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3 3-(2,11-dihydroxy-11-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 21848333 BXGC0001672 Grifolin C22H32O2 PZHNKNRPGLTZPO-VZRGJMDUSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(C)C=C1O InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21(23)14-19(5)15-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ 5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol 328.49 5372312 CHEMBL487804 BXGC0001673 Atalantoflavone C20H16O5 YEUHAZULDUVZLA-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C=C(O1)C1=CC=C(O)C=C1 InChI=1S/C20H16O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one 336.34 14162621 CHEMBL465808 BXGC0001674 Annonsilin A C37H66O7 LGXAMXOABBUFLZ-UHFFFAOYSA-N CCCCCCCCCCC(O)C(O)CCC(O)C1CCC(O1)C1CCC(CCCCCCCCCC2=CC(C)OC2=O)O1 InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34-25-26-36(44-34)35-24-21-30(43-35)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 5-methyl-3-(9-{5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl}nonyl)-2,5-dihydrofuran-2-one 622.92 131751018 BXGC0001675 Macrophorin A C22H32O4 OOIYDCZXWGFDDL-UHFFFAOYSA-N CC1(C)CCCC2(C)C(CC34OC3C(O)C(CO)=CC4=O)C(=C)CCC12 InChI=1S/C22H32O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h10,15-16,18-19,23,25H,1,5-9,11-12H2,2-4H3 1-[(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one 360.49 14526957 BXGC0001676 Macrophorin C C22H32O5 ZJIGIRXWBMNWPJ-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C(CC34OC3C(O)C(CO)=CC4=O)C(=C)CCC12 InChI=1S/C22H32O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-16,18-19,23-24,26H,1,5-8,10-11H2,2-4H3 5-hydroxy-1-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one 376.49 131751019 BXGC0001677 Macrophorin B C22H30O5 ZJZYSAJQOPJREK-UHFFFAOYSA-N CC1(C)C2CCC(=C)C(CC34OC3C(O)C(CO)=CC4=O)C2(C)CCC1=O InChI=1S/C22H30O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-15,18-19,23,26H,1,5-8,10-11H2,2-4H3 1-[(5,5,8a-trimethyl-2-methylidene-6-oxo-decahydronaphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one 374.47 131751020 BXGC0001678 Hordatine B C29H40N8O5 LRLXAXGCQUOKIO-WDZFZDKYSA-N COC1=C2OC(C(C(=O)NCCCCNC(N)=N)C2=CC(\C=C/C(=O)NCCCCNC(N)=N)=C1)C1=CC=C(O)C=C1 InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6- N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide 580.68 131751021 BXGC0001679 Hordatine B glucoside C35H50N8O10 SKTFAQNZNWTXFP-WDZFZDKYSA-N COC1=C2OC(C(C(=O)NCCCCNC(N)=N)C2=CC(\C=C/C(=O)NCCCCNC(N)=N)=C1)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C35H50N8O10/c1-50-23-17-19(6-11-25(45)40-12-2-4-14-42-34(36)37)16-22-26(32(49)41-13-3-5-15-43-35(38)39)30(53-31(22)23)20-7-9-21(10-8-20)51-33-29(48)28(47)27(46)24(18-44)52-33/h6-11,16-17,24,26-30,33,44,46-48H,2-5,12-15,18H2,1H3,(H,40,45)(H,41,49) N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-methoxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-3-carboxamide 742.82 131751022 BXGC0001680 Hordatine A C28H38N8O5 FCINNGNGQHGDFW-YHYXMXQVSA-N NC(=N)NCCCCNC(=O)\C=C/C1=CC(O)=C2OC(C(C(=O)NCCCCNC(N)=N)C2=C1)C1=CC=C(O)C=C1 InChI=1S/C28H38N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,37-38H,1-4,11-14H2,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)/b10-5- N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide 566.65 131751023 BXGC0001681 Hordatine A glucoside C34H48N8O10 AMKZPEMQNDGSIL-YHYXMXQVSA-N NC(=N)NCCCCNC(=O)\C=C/C1=CC(O)=C2OC(C(C(=O)NCCCCNC(N)=N)C2=C1)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C34H48N8O10/c35-33(36)41-13-3-1-11-39-24(45)10-5-18-15-21-25(31(49)40-12-2-4-14-42-34(37)38)29(52-30(21)22(44)16-18)19-6-8-20(9-7-19)50-32-28(48)27(47)26(46)23(17-43)51-32/h5-10,15-16,23,25-29,32,43-44,46-48H,1-4,11-14,17H2,(H,39,45)(H,40,49)(H4, N-(4-carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)carbamoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-3-carboxamide 728.79 131751024 BXGC0001682 Hyperforin C35H52O4 KGSZHKRKHXOAMG-UHFFFAOYSA-N CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3 4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione 536.79 3662 BXGC0001683 Artocarpetin A C21H20O6 RZVNDYZVNDJBPR-UHFFFAOYSA-N COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=C(O)C=C(O)C=C1 InChI=1S/C21H20O6/c1-11(2)4-6-14-18(26-3)9-16(24)20-17(25)10-19(27-21(14)20)13-7-5-12(22)8-15(13)23/h4-5,7-10,22-24H,6H2,1-3H3 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 368.38 390520 CHEMBL463111 BXGC0001684 4-(4-Hydroxyphenyl)-2-butanone O-[6-galloylglucoside] C23H26O11 BJYRNIFAMMOVGW-UHFFFAOYSA-N CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=C1 InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3 {3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate 478.45 14345581 BXGC0001685 1,4-Ipomeadiol C9H14O3 AORCXYMSPVAQIZ-UHFFFAOYSA-N CC(O)CCC(O)C1=COC=C1 InChI=1S/C9H14O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,9-11H,2-3H2,1H3 1-(furan-3-yl)pentane-1,4-diol 170.21 13186539 BXGC0001686 4-Ipomeanol C9H12O3 RJYQLMILDVERHH-UHFFFAOYSA-N CC(O)CCC(=O)C1=COC=C1 InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3 1-(furan-3-yl)-4-hydroxypentan-1-one 168.19 36284 50418090 CHEMBL1743358 BXGC0001687 1-Ipomeanol C9H12O3 IGGLYMZTLQKWGT-UHFFFAOYSA-N CC(=O)CCC(O)C1=COC=C1 InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6,9,11H,2-3H2,1H3 5-(furan-3-yl)-5-hydroxypentan-2-one 168.19 161819 BXGC0001688 Aflatoxin M1 C17H12O7 MJBWDEQAUQTVKK-IAGOWNOFSA-N [H][C@]12OC=C[C@@]1(O)C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2CCC1=O InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1 (3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,?.03,?.013,1?]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione 328.27 15558498 BXGC0001689 Agrocybin C8H5NO2 OXONWCQUZYDTNF-UHFFFAOYSA-N OCC#CC#CC#CC(O)=N InChI=1S/C8H5NO2/c9-8(11)6-4-2-1-3-5-7-10/h10H,7H2,(H2,9,11) 8-hydroxyocta-2,4,6-triynimidic acid 147.13 11004 CHEMBL1967731 BXGC0001690 Cardanolmonoene C21H34O YLKVIMNNMLKUGJ-BQYQJAHWSA-N CCCCCC\C=C\CCCCCCCC1=CC(O)=CC=C1 InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7+ 3-[(8E)-pentadec-8-en-1-yl]phenol 302.49 5315696 BXGC0001691 Questiomycin A C12H8N2O2 RDJXPXHQENRCNG-UHFFFAOYSA-N NC1=CC2=NC3=CC=CC=C3OC2=CC1=O InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2 2-amino-3H-phenoxazin-3-one 212.2 72725 76155 CHEMBL146710 BXGC0001692 Ampicillin C16H19N3O4S AVKUERGKIZMTKX-UHFFFAOYSA-N CC1(C)SC2C(NC(=O)C(N)C3=CC=CC=C3)C(=O)N2C1C(O)=O InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 349.41 2174 BXGC0001693 (3beta,4alpha,5alpha,23E)-4,14-Dimethylergosta-8,23-dien-3-ol C30H50O QRIRNIVSCYZKBQ-AWQFTUOYSA-N CC(C\C=C(/C)C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h9,19,21-24,27,31H,10-18H2,1-8H3/b20-9+ 14-[(4E)-5,6-dimethylhept-4-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 131751029 BXGC0001694 (S)-2,3-Dihydro-6-hydroxy-5-(hydroxyacetyl)-2-isopropenylbenzofuran C13H14O4 DSPWIGNSRMCMGP-UHFFFAOYSA-N CC(=C)C1CC2=CC(C(=O)CO)=C(O)C=C2O1 InChI=1S/C13H14O4/c1-7(2)12-4-8-3-9(11(16)6-14)10(15)5-13(8)17-12/h3,5,12,14-15H,1,4,6H2,2H3 2-hydroxy-1-[6-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one 234.25 131751030 BXGC0001695 Artonol A C21H20O5 XCESLDIMJGQRPW-UHFFFAOYSA-N CC(=C)C1CC(=O)C2=C(C1)C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1O InChI=1S/C21H20O5/c1-10(2)11-7-13-18(24)17-14(22)9-16-12(5-6-21(3,4)26-16)20(17)25-19(13)15(23)8-11/h5-6,9,11,22H,1,7-8H2,2-4H3 11-hydroxy-2,2-dimethyl-8-(prop-1-en-2-yl)-2,6,7,8,9,10-hexahydro-1,5-dioxatetraphene-6,10-dione 352.38 10736715 CHEMBL463089 BXGC0001696 Artonol B C24H20O7 LWJBUOOKYYTUDX-UHFFFAOYSA-N CC(=O)C1=C2OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C(=O)C2=CC2=C1C(=O)OC2(C)C InChI=1S/C24H20O7/c1-10(25)16-17-13(24(4,5)31-22(17)28)8-12-19(27)18-14(26)9-15-11(20(18)29-21(12)16)6-7-23(2,3)30-15/h6-9,26H,1-5H3 10-acetyl-21-hydroxy-6,6,17,17-tetramethyl-7,12,18-trioxapentacyclo[11.8.0.03,11.0?,?.01?,1?]henicosa-1(13),3,5(9),10,14(19),15,20-heptaene-2,8-dione 420.41 10740797 BXGC0001697 Artonol C C30H28O7 JVLAUHJNDLMVDW-UHFFFAOYSA-N CC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(O)=C1OC(C)(C)C=CC1=C2O InChI=1S/C30H28O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31-32,34H,1,11H2,2-6H3 3,10,17-trihydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.02,11.0?,?.01?,2?.01?,2?]hexacosa-1(14),2(11),3,5,9,16(25),17,19(24),22-nonaen-15-one 500.54 10839101 BXGC0001698 Artonol E C26H24O7 CNWSDOLXOOXOCZ-UHFFFAOYSA-N COC1=CC(O)=C2C(OC3=C(CC(C(C)=C)C4=C3C(O)=C3C=CC(C)(C)OC3=C4O)C2=O)=C1 InChI=1S/C26H24O7/c1-11(2)14-10-15-22(29)19-16(27)8-12(31-5)9-17(19)32-24(15)20-18(14)23(30)25-13(21(20)28)6-7-26(3,4)33-25/h6-9,14,27-28,30H,1,10H2,2-5H3 5,10,14-trihydroxy-8-methoxy-2,2-dimethyl-13-(prop-1-en-2-yl)-2,11,12,13-tetrahydro-1,6-dioxapentaphen-11-one 448.46 10575445 BXGC0001699 Glycerol 1,2-di-(9Z,11E,13Z-octadecatrienoate) 3-(8Z,11Z,13E-octadecatrienoate) C57H92O6 ZXZCCRJAFYCTTD-HZCOQAAFSA-N CCCC\C=C\C=C/C\C=C/CCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C=C/C=C\CCCC)OC(=O)CCCCCCC\C=C/C=C/C=C\CCCC InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-25,27-30,32,54H,4-12,26,31,33-53H2,1-3H3/b16-13-,17- 1-[(8Z,11Z,13E)-octadeca-8,11,13-trienoyloxy]-3-[(9Z,11E,13Z)-octadeca-9,11,13-trienoyloxy]propan-2-yl (9Z,11E,13Z)-octadeca-9,11,13-trienoate 873.34 131751031 BXGC0001700 Spirolide B C42H63NO7 OAUJUGKOYSWZJH-NHFJDJAPSA-N CC1CC23CCC4(O2)OC(CCC4(C)O)CC(=C)CCCC2=NCC(C)CCC22CCC(C4CC(C)C(=O)O4)=C(C)C2\C=C(C)\C(O)CC1O3 InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/b27-20+ 5-[(10E)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,?.1?,?.012,1?.01?,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one 693.95 10532690 BXGC0001701 Spirolide D C43H65NO7 DCBUZOVCNASVLD-LGUFXXKBSA-N CC1CC23CCC4(O2)OC(CCC4(C)O)CC(=C)CCCC2=NCC(C)C(C)CC22CCC(C4CC(C)C(=O)O4)=C(C)C2\C=C(C)\C(O)CC1O3 InChI=1S/C43H65NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19,27-30,32,34-37,45,47H,1,9-18,20-24H2,2-8H3/b26-19+ 5-[(10E)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,?.1?,?.012,1?.01?,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one 707.98 10699960 BXGC0001702 Spirolide E C43H67NO8 RDTLSGRUBWUGCJ-JBASAIQMSA-N CCC(O)C(\C)=C\C1C(C)=C(CCC1(CCC(C)CN)C(=O)CCCC(=C)CC1CCC(C)(O)C2(CCC3(CC(C)CO3)O2)O1)C1OC(=O)C(C)=C1 InChI=1S/C43H67NO8/c1-9-36(45)30(5)22-35-32(7)34(37-23-31(6)39(47)50-37)15-18-41(35,17-13-28(3)25-44)38(46)12-10-11-27(2)21-33-14-16-40(8,48)43(51-33)20-19-42(52-43)24-29(4)26-49-42/h22-23,28-29,33,35-37,45,48H,2,9-21,24-26,44H2,1,3-8H3/b30-22+ 5-[4-(4-amino-3-methylbutyl)-3-[(1E)-3-hydroxy-2-methylpent-1-en-1-yl]-4-[5-({12-hydroxy-3,12-dimethyl-1,6,8-trioxadispiro[4.1.5?.2?]tetradecan-9-yl}methyl)hex-5-enoyl]-2-methylcyclohex-1-en-1-yl]-3-methyl-2,5-dihydrofuran-2-one 725.99 131751032 BXGC0001703 Artonol D C30H26O7 BPBNMDXSLVPNFT-UHFFFAOYSA-N CC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O InChI=1S/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3 17-hydroxy-7,7,21,21-tetramethyl-12-(prop-1-en-2-yl)-8,20,26-trioxahexacyclo[12.12.0.02,11.0?,?.01?,2?.01?,2?]hexacosa-1(14),2(11),4(9),5,16(25),17,19(24),22-octaene-3,10,15-trione 498.52 10672941 BXGC0001704 ACRL Toxin II C17H24O5 FDSYJSBLPXPUKP-JQEGGOPCSA-N C\C=C(/C)C(O)C(C)\C=C/C(O)C(C)C1=CC(O)=CC(=O)O1 InChI=1S/C17H24O5/c1-5-10(2)17(21)11(3)6-7-14(19)12(4)15-8-13(18)9-16(20)22-15/h5-9,11-12,14,17-19,21H,1-4H3/b7-6-,10-5+ 6-[(4Z,8E)-3,7-dihydroxy-6,8-dimethyldeca-4,8-dien-2-yl]-4-hydroxy-2H-pyran-2-one 308.37 131751033 BXGC0001705 Eugeniflorin D1 C75H52O48 IVHVAYKUGPKWCF-SJBVNSEXSA-N OC1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]5[C@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)O[C@@H]6COC(=O)C7=CC(OC8=C(O)C(O)=C(O)C=C8C(=O)O[C@@H]1[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H]2OC(=O)C3=C4)=C(O)C(O)=C7C1=C(C=C(O)C(O) InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)117-59)12-35(50(94)54(41)98)114-58-23(10-33(85)48(92)56(58)100)73(109)122-64-62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75 4,5,6,20,21,22,30,31,32,38,46,47,48,51,52,59,60-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-64-(2,3,4-trihydroxybenzoyloxy)-58-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.31?,2?.22?,2?.111,1?.03,?.01?,23.02?,3?.0??,? 1721.19 16204833 BXGC0001706 Camelliasaponin A1 C58H92O25 HEZVPSGPLFBHPM-VROXFSQNSA-N C\C=C(\C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-45(82-50-41(70)39(68)37(66)29(21-60)77-50)42(71)43(46(83-52)47(72)73)80-51-44(35(64)27(62)22-75-51)81-49-4 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahy 1189.34 131751035 BXGC0001707 Camelliasaponin A2 C58H92O25 HEZVPSGPLFBHPM-YSURURNPSA-N C\C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-45(82-50-41(70)39(68)37(66)29(21-60)77-50)42(71)43(46(83-52)47(72)73)80-51-44(35(64)27(62)22-75-51)81-49-4 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahy 1189.34 131751036 BXGC0001708 Amoxycillin C16H19N3O5S LSQZJLSUYDQPKJ-UHFFFAOYSA-N CC1(C)SC2C(NC(=O)C(N)C3=CC=C(O)C=C3)C(=O)N2C1C(O)=O InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24) 6-[2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 365.4 2171 BXGC0001709 Spirolide F C43H69NO8 DNNVOGNTTHKDBO-JBASAIQMSA-N CCC(O)C(\C)=C\C1C(C)=C(CCC1(CCC(C)CN)C(=O)CCCC(=C)CC1CCC(C)(O)C2(CCC3(CC(C)CO3)O2)O1)C1CC(C)C(=O)O1 InChI=1S/C43H69NO8/c1-9-36(45)30(5)22-35-32(7)34(37-23-31(6)39(47)50-37)15-18-41(35,17-13-28(3)25-44)38(46)12-10-11-27(2)21-33-14-16-40(8,48)43(51-33)20-19-42(52-43)24-29(4)26-49-42/h22,28-29,31,33,35-37,45,48H,2,9-21,23-26,44H2,1,3-8H3/b30-22+ 5-[4-(4-amino-3-methylbutyl)-3-[(1E)-3-hydroxy-2-methylpent-1-en-1-yl]-4-[5-({12-hydroxy-3,12-dimethyl-1,6,8-trioxadispiro[4.1.5?.2?]tetradecan-9-yl}methyl)hex-5-enoyl]-2-methylcyclohex-1-en-1-yl]-3-methyloxolan-2-one 728.01 131751037 BXGC0001710 (2S,4R,6S)-2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol C21H26O7 YYPVGAJJYQQFMX-UHFFFAOYSA-N COC1=CC(=CC(O)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1 InChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3 5-{4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl}-3-methoxybenzene-1,2-diol 390.43 102139104 BXGC0001711 (2S,4R,6S)-2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate C23H28O8 PCHXAHPLKORHMW-UHFFFAOYSA-N COC1=CC(CCC2CC(CC(O2)C2=CC(OC)=C(O)C(O)=C2)OC(C)=O)=CC=C1O InChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3 2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetate 432.46 131751038 BXGC0001712 (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol C22H28O7 FSJJNEYYEKNFEZ-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1 InChI=1S/C22H28O7/c1-26-19-8-13(5-7-17(19)24)4-6-16-11-15(23)12-18(29-16)14-9-20(27-2)22(25)21(10-14)28-3/h5,7-10,15-16,18,23-25H,4,6,11-12H2,1-3H3 2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol 404.45 73803060 BXGC0001713 Bargustanine C29H34N2O7 AYINLWLMPMZNKE-UHFFFAOYSA-N COC1=C(OC2=C3C(C(O)C4=CC(O)=C(O)C=C4)N(C)CCC3=CC(OC)=C2O)C=C2CN(C)CCC2=C1 InChI=1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3 4-[hydroxy({7-hydroxy-6-methoxy-8-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl})methyl]benzene-1,2-diol 522.59 73813822 BXGC0001714 Cycloeucalanone C30H50O MFDHFDRGFNWNAG-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19-24,26H,8-18H2,1-7H3 15-(5,6-dimethylheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-one 426.72 131751039 BXGC0001715 Cycloeucalenone C30H48O NFRXSIOHGADFRG-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3 7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-one 424.7 73810539 BXGC0001716 Cyclolaudenyl palmitate C47H82O2 JRXHHEVIGCDJBO-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)CCC(C)C(C)=C InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3 15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-yl hexadecanoate 679.15 131751040 BXGC0001717 Notoginsenoside B C54H90O24 TXQLFMCRDJSJDN-UHFFFAOYSA-N CC(=C)C(=O)CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C54H90O24/c1-22(2)24(58)10-16-54(8,78-48-44(70)40(66)37(63)29(75-48)21-71-46-42(68)38(64)34(60)26(18-55)72-46)23-9-14-53(7)33(23)25(59)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(67)36(62)28(20-57)74-49)77-47-43(69)39(65)35(61)2 6-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-2-methyl-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl 1123.28 85185256 BXGC0001718 Notoginsenoside C C54H92O25 GDMBPUARLSVEAE-UHFFFAOYSA-N CC(=C)C(CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C)OO InChI=1S/C54H92O25/c1-22(2)25(79-70)10-16-54(8,78-48-44(69)40(65)37(62)29(75-48)21-71-46-42(67)38(63)34(59)26(18-55)72-46)23-9-14-53(7)33(23)24(58)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(66)36(61)28(20-57)74-49)77-47-43(68)39(64)35(6 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-5-hydroperoxy-6-methylhept-6-en-2-yl]oxy}-6-({[3,4,5-trihydroxy- 1141.29 85194545 BXGC0001719 Majoroside F1 C48H82O19 FAJNTKKJVSRNEJ-UHFFFAOYSA-N CC(=C)C(O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C48H82O19/c1-21(2)23(52)10-16-48(8,67-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h22-43,49-61H,1,9-20H2 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-5-hydroxy-6-methylhept-6-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4 963.15 13992211 BXGC0001720 Momoridcin C31H50O3 SUQFTOPYIBMCAU-UHFFFAOYSA-N COC12C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CCC1(CO)CCC(C)C(C)C21 InChI=1S/C31H50O3/c1-20-9-15-30(19-32)18-17-29(7)28(6)14-10-22-26(3,4)24(33)12-13-27(22,5)23(28)11-16-31(29,34-8)25(30)21(20)2/h11,16,20-23,25,32H,9-10,12-15,17-19H2,1-8H3 8a-(hydroxymethyl)-12b-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14a,14b-icosahydropicen-3-one 470.73 131751041 BXGC0001721 Majoroside F2 C42H72O14 UJUDHUMABIRGHD-UHFFFAOYSA-N CC(=C)C(O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C42H72O14/c1-20(2)22(45)10-16-42(8,56-37-35(52)33(50)31(48)25(19-44)54-37)21-9-14-41(7)29(21)23(46)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(51)32(49)30(47)24(18-43)53-36/h21-37,43-52H,1,9-19H2,2-8H3 2-{[5-hydroxy-2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-6-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 801.01 13992213 BXGC0001722 Petasinine C13H21NO3 HQARVRYBUBTANR-OQFOIZHKSA-N C\C=C(\C)C(=O)OC1CN2CCCC2C1CO InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3- 1-(hydroxymethyl)-hexahydro-1H-pyrrolizin-2-yl (2Z)-2-methylbut-2-enoate 239.31 131751042 BXGC0001723 1-Methyl-2-nonyl-4(1H)-quinolinone C19H27NO XIGBBPQAXHSVSN-UHFFFAOYSA-N CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3 1-methyl-2-nonyl-1,4-dihydroquinolin-4-one 285.42 13967189 BXGC0001724 Sativan C17H18O4 TUXCLJQCYVCGDW-UHFFFAOYSA-N COC1=CC(OC)=C(C=C1)C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3 3-(2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol 286.32 596401 BXGC0001725 2(3H)-Benzothiazolethione C7H5NS2 YXIWHUQXZSMYRE-UHFFFAOYSA-N S=C1NC2=C(S1)C=CC=C2 InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) 2,3-dihydro-1,3-benzothiazole-2-thione 167.25 697993 DB11496 50444459 CHEMBL111654 BXGC0001726 Isovestitol C16H16O4 FFDNYMAHNWBKCH-UHFFFAOYSA-N COC1=C(C=CC(O)=C1)C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C16H16O4/c1-19-16-8-13(18)4-5-14(16)11-6-10-2-3-12(17)7-15(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3 3-(4-hydroxy-2-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol 272.3 591830 BXGC0001727 Alline C11H14N2O CBQYNPHHHJTCJS-UHFFFAOYSA-N CN1CCC2(O)C1NC1=CC=CC=C21 InChI=1S/C11H14N2O/c1-13-7-6-11(14)8-4-2-3-5-9(8)12-10(11)13/h2-5,10,12,14H,6-7H2,1H3 1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-ol 190.24 73124019 CHEMBL4169161 BXGC0001728 Notoginsenoside A C54H92O24 NPZAABKZLIBPQV-UKTHLTGXSA-N CC(C)(O)\C=C\CC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)2 2-{[(4E)-2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-({[3,4,5-trihydroxy 1125.29 131751045 BXGC0001729 Notoginsenoside E C48H82O20 QIJZJJDYRMOHTP-UKTHLTGXSA-N CC(C)(OO)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C48H82O20/c1-43(2,68-61)13-9-14-48(8,67-41-38(60)35(57)32(54)25(20-50)63-41)22-10-16-47(7)30(22)23(52)18-28-45(5)15-12-29(44(3,4)27(45)11-17-46(28,47)6)65-42-39(36(58)33(55)26(21-51)64-42)66-40-37(59)34(56)31(53)24(19-49)62-40/h9,13,22-42,49-61H, 2-{[(4E)-2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl) 979.15 131751046 BXGC0001730 Majoroside F4 C42H72O14 DLGUZDHEUZPNLJ-UKTHLTGXSA-N CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C42H72O14/c1-37(2,52)13-9-14-42(8,56-36-34(51)32(49)30(47)24(20-44)54-36)21-10-16-41(7)28(21)22(45)18-26-39(5)15-12-27(38(3,4)25(39)11-17-40(26,41)6)55-35-33(50)31(48)29(46)23(19-43)53-35/h9,13,21-36,43-52H,10-12,14-20H2,1-8H3/b13-9+ 2-{[(4E)-6-hydroxy-2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 801.01 13992218 BXGC0001731 Cryptoxanthin 5,6:5',8'-diepoxide C40H56O3 RXRDUVZIGPRFRB-YLFACGADSA-N C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1 InChI=1S/C40H56O3/c1-29(18-13-19-31(3)22-25-40-37(7,8)27-33(41)28-39(40,10)43-40)16-11-12-17-30(2)20-14-21-32(4)34-26-35-36(5,6)23-15-24-38(35,9)42-34/h11-14,16-22,25-26,33-34,41H,15,23-24,27-28H2,1-10H3/b12-11+,18-13+,20-14+,25-22+,29-16+,30-17+,31-19+,3 6-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 584.87 131751047 BXGC0001732 Cryptoxanthin epoxide C40H56O2 CMOLUFWHADIFGS-JEFJXCMXSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+, 1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-ol 568.87 14251657 BXGC0001733 Tangeritin C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 372.37 68077 50209218 CHEMBL73930 BXGC0001734 2,5-Dimethylphenol C8H10O NKTOLZVEWDHZMU-UHFFFAOYSA-N CC1=CC(O)=C(C)C=C1 InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3 2,5-dimethylphenol 122.16 7267 CHEMBL192591 BXGC0001735 Axillarin C17H14O8 KIGVXRGRNLQNNI-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxy-4H-chromen-4-one 346.29 5281603 50242286 CHEMBL487810 BXGC0001736 Neohesperidin dihydrochalcone C28H36O15 ITVGXXMINPYUHD-UHFFFAOYSA-N COC1=C(O)C=C(CCC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O)C=C1 InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3 1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-one 612.58 4453 CHEMBL174778 BXGC0001737 Norartocarpetin C15H10O6 ZSYPIPFQOQGYHH-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 286.24 5481970 50269559 CHEMBL463145 BXGC0001738 Gnaphaliin C17H14O6 OWQLBLNRUZULFV-UHFFFAOYSA-N COC1=C(O)C=C(O)C2=C1OC(=C(OC)C2=O)C1=CC=CC=C1 InChI=1S/C17H14O6/c1-21-15-11(19)8-10(18)12-13(20)17(22-2)14(23-16(12)15)9-6-4-3-5-7-9/h3-8,18-19H,1-2H3 5,7-dihydroxy-3,8-dimethoxy-2-phenyl-4H-chromen-4-one 314.29 9972910 CHEMBL560724 BXGC0001739 5-Hydroxy-7,8-dimethoxyflavonol C17H14O6 CILMBWBPHLLNEH-UHFFFAOYSA-N COC1=C(OC)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=CC=C1 InChI=1S/C17H14O6/c1-21-11-8-10(18)12-13(19)14(20)15(9-6-4-3-5-7-9)23-17(12)16(11)22-2/h3-8,18,20H,1-2H3 3,5-dihydroxy-7,8-dimethoxy-2-phenyl-4H-chromen-4-one 314.29 5491798 CHEMBL549907 BXGC0001740 7,8-Dimethylisoscutellarein C17H14O6 FTFPXINQVCVDEY-UHFFFAOYSA-N COC1=C(OC)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1 InChI=1S/C17H14O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4H-chromen-4-one 314.29 14585506 BXGC0001741 3,4',5,7-Tetrahydroxy-6-methoxyflavone C16H12O7 OGQSUSFDBWGFFJ-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C16H12O7/c1-22-16-9(18)6-10-11(13(16)20)12(19)14(21)15(23-10)7-2-4-8(17)5-3-7/h2-6,17-18,20-21H,1H3 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one 316.26 5377945 84977 CHEMBL462898 BXGC0001742 Eupafolin C16H12O7 FHHSEFRSDKWJKJ-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one 316.26 5317284 23412 CHEMBL172350 BXGC0001743 Nepitrin C22H22O12 DMXHXBGUNHLMQO-IWLDQSELSA-N COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 478.4 120742 CHEMBL517682 BXGC0001744 5,6-Dihydro-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]-2H-pyran-2-one C15H18O4 IZGFAKZIDOQLHS-UHFFFAOYSA-N COC1=CC(=O)OC(CCC2=CC=C(OC)C=C2)C1 InChI=1S/C15H18O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-4,6-7,10,13H,5,8-9H2,1-2H3 4-methoxy-6-[2-(4-methoxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one 262.3 10084050 BXGC0001745 Thamnosin C30H28O6 SWGAQLQAABDHGT-ZRDIBKRKSA-N COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C1(C)CCC(C)=CC1C1=C(OC)C=C2OC(=O)C=CC2=C1 InChI=1S/C30H28O6/c1-18-9-11-30(2,12-10-21-14-19-5-7-28(31)35-25(19)16-24(21)33-3)23(13-18)22-15-20-6-8-29(32)36-26(20)17-27(22)34-4/h5-8,10,12-17,23H,9,11H2,1-4H3/b12-10+ 7-methoxy-6-{6-[(E)-2-(7-methoxy-2-oxo-2H-chromen-6-yl)ethenyl]-3,6-dimethylcyclohex-2-en-1-yl}-2H-chromen-2-one 484.54 5377043 BXGC0001746 Theaflavin 3,3'-digallate C43H32O20 ZEASWHWETFMWCV-UHFFFAOYSA-N OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,5 2-{8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 868.7 3589471 50335560 CHEMBL1451483 BXGC0001747 Rosmarinic acid C18H16O8 DOUMFZQKYFQNTF-ZZXKWVIFSA-N [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid 360.31 5315615 50059986 CHEMBL66966 BXGC0001748 Thelephoric acid C18H8O8 PDICCECAPKBDBB-UHFFFAOYSA-N OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H 6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.0?,?.01?,1?]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione 352.25 135464206 50008823 CHEMBL3236668 BXGC0001749 Tricin 7-glucoside C23H24O12 JGXFMIJHKASCIZ-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 492.43 13984469 BXGC0001750 6''-(4-Hydroxycinnamoyl)astragalin C30H26O13 DVGGLGXQSFURLP-XCVCLJGOSA-N OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+ (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 594.52 12775850 BXGC0001751 gamma-Tocopherol C28H48O2 QUEDXNHFTDJVIY-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=CC(O)=C(C)C(C)=C2O1 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3 2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol 416.68 14986 CHEMBL420898 BXGC0001752 d-Tocopherol C27H46O2 GZIFEOYASATJEH-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=CC(O)=CC(C)=C2O1 InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol 402.65 586537 BXGC0001753 epsilon-Tocopherol C28H42O2 FGYKUFVNYVMTAM-NTZRDTQNSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=C(C)C(O)=CC(C)=C2O1 InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+ 2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol 410.63 9844470 CHEMBL345478 BXGC0001754 (R)-alpha-Tocotrienol C29H44O2 RZFHLOLGZPDCHJ-AOOUSOOLSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C/CCC1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16- (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol 424.66 101062886 BXGC0001755 Fraxinol C11H10O5 PBPNOAHYDPHKFH-UHFFFAOYSA-N COC1=C(O)C(OC)=C2C=CC(=O)OC2=C1 InChI=1S/C11H10O5/c1-14-8-5-7-6(3-4-9(12)16-7)11(15-2)10(8)13/h3-5,13H,1-2H3 6-hydroxy-5,7-dimethoxy-2H-chromen-2-one 222.19 3047739 CHEMBL611349 BXGC0001756 Tovophyllin B C28H28O6 NKTLGMPGRFCLNF-UHFFFAOYSA-N CC(C)=CCC1=C2OC3=C(C(O)=C4C=CC(C)(C)OC4=C3)C(=O)C2=C2C=CC(C)(C)OC2=C1O InChI=1S/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-13,29-30H,8H2,1-6H3 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-8,13,17-trioxapentacyclo[12.8.0.03,12.0?,?.01?,21]docosa-1(14),3,5,9,11,15,19,21-octaen-2-one 460.52 509268 BXGC0001757 Tracheloside C27H34O12 LWYAMIUSVGPFKS-UHFFFAOYSA-N COC1=C(OC)C=C(CC2COC(=O)C2(O)CC2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1 InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3 4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one 550.55 53462879 BXGC0001758 Safflomin A C27H32O16 NNXHCBKOBDDJFM-UTCJRWHESA-N OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(O)C2OCC(O)C(O)C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O InChI=1S/C27H32O16/c28-7-13-17(33)20(36)22(38)26(43-13)27(41)24(39)14(11(30)6-3-9-1-4-10(29)5-2-9)18(34)15(25(27)40)19(35)23-21(37)16(32)12(31)8-42-23/h1-6,12-13,16-17,19-23,26,28-29,31-33,35-41H,7-8H2/b6-3- 3,4,5-trihydroxy-2-[hydroxy(3,4,5-trihydroxyoxan-2-yl)methyl]-6-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one 612.53 BXGC0001759 Tricin C17H14O7 HRGUSFBJBOKSML-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one 330.29 5281702 CHEMBL454320 BXGC0001760 Tricin 5-glucoside C23H24O12 FLSOTPIEFVBPBU-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(O)C=C2O1 InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 492.43 BXGC0001761 m-Trigallic acid C21H14O13 QUXNYZHQBWMPNX-UHFFFAOYSA-N OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)=C1 InChI=1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30) 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-4,5-dihydroxybenzoic acid 474.33 90470472 BXGC0001762 3-Hydroxy-8,9-dimethoxycoumestan C17H12O6 PKLPURDVDNBFCI-UHFFFAOYSA-N COC1=C(OC)C=C2C(OC3=C2C(=O)OC2=C3C=CC(O)=C2)=C1 InChI=1S/C17H12O6/c1-20-13-6-10-12(7-14(13)21-2)22-16-9-4-3-8(18)5-11(9)23-17(19)15(10)16/h3-7,18H,1-2H3 5-hydroxy-13,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one 312.27 5748556 BXGC0001763 3,8-Dihydroxy-9-methoxycoumestan C16H10O6 MQORJFLPGOCLDS-UHFFFAOYSA-N COC1=C(O)C=C2OC3=C(C2=C1)C(=O)OC1=C3C=CC(O)=C1 InChI=1S/C16H10O6/c1-20-13-5-9-12(6-10(13)18)21-15-8-3-2-7(17)4-11(8)22-16(19)14(9)15/h2-6,17-18H,1H3 5,14-dihydroxy-13-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one 298.25 44151023 BXGC0001764 3',4,4'-Trihydroxypulvinone C17H12O6 ZGCIQJGTALTNIG-ZSOIEALJSA-N OC1=C(C(=O)O\C1=C/C1=CC(O)=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C17H12O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-21H/b14-8- (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one 312.27 131751048 CHEMBL4169066 BXGC0001765 (E)-Resveratrol 3-glucoside C20H22O8 HSTZMXCBWJGKHG-CUYWLFDKSA-N OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 390.39 5281718 60919 CHEMBL142652 BXGC0001766 (E)-Resveratrol 4'-glucoside C20H22O8 RUOKEYJFAJITAG-UPHRSURJSA-N OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1- 2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 390.38 131751049 BXGC0001767 (E)-Resveratrol C14H12O3 LUKBXSAWLPMMSZ-OWOJBTEDSA-N OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol 228.25 445154 DB02709 STL 23926 CHEMBL165 BXGC0001768 (-)-3,4,9-Trimethoxypterocarpan C18H18O5 XLPOISABZDNFQM-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=C(C=CC(OC)=C3OC)C1O2 InChI=1S/C18H18O5/c1-19-10-4-5-11-13-9-22-17-12(16(13)23-15(11)8-10)6-7-14(20-2)18(17)21-3/h4-8,13,16H,9H2,1-3H3 5,6,14-trimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene 314.33 44257458 BXGC0001769 Trisjuglone C30H12O9 DNGCQXLPUZWYNB-UHFFFAOYSA-N OC1=CC=CC2=C1C(=O)C1=C(C2=O)C2=C(C(=O)C3=C(C(O)=CC=C3)C2=O)C2=C1C(=O)C1=C(C(O)=CC=C1)C2=O InChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H 5,15,25-trihydroxyheptacyclo[20.8.0.02,11.0?,?.012,21.01?,1?.02?,2?]triaconta-1(22),2(11),4(9),5,7,12(21),14(19),15,17,24(29),25,27-dodecaene-3,10,13,20,23,30-hexone 516.41 90473021 BXGC0001770 Solamargine C45H73NO15 MBWUSSKCCUMJHO-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidin]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 868.06 437080 CHEMBL2005327 BXGC0001771 Solasonine C45H73NO16 QCTMYNGDIBTNSK-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1 2-{[3-hydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidin]-18-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 884.06 537159 BXGC0001772 Swertiajaponin C22H22O11 DLVLXOYLQKCAME-UHFFFAOYSA-N COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1O InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 462.4 3556303 BXGC0001773 (+)-Safrolglycol C10H12O4 FYDVPEVHFUBOJG-UHFFFAOYSA-N OCC(O)CC1=CC2=C(OCO2)C=C1 InChI=1S/C10H12O4/c11-5-8(12)3-7-1-2-9-10(4-7)14-6-13-9/h1-2,4,8,11-12H,3,5-6H2 3-(2H-1,3-benzodioxol-5-yl)propane-1,2-diol 196.2 97807 CHEMBL1527944 BXGC0001774 (??)-Anisoxide C14H18O YXEPEHFXXORWGP-WAYWQWQTSA-N C\C=C/C1=CC2=C(OC(C)(C)C2C)C=C1 InChI=1S/C14H18O/c1-5-6-11-7-8-13-12(9-11)10(2)14(3,4)15-13/h5-10H,1-4H3/b6-5- 2,2,3-trimethyl-5-[(1Z)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran 202.29 131751051 BXGC0001775 Sanshodiol C20H22O6 GRYMYKQGSSTJBA-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OCC(CC2=CC3=C(OCO3)C=C2)C1CO InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol 358.39 14237706 BXGC0001776 Occidentoside C36H32O15 QAYDNOZSJGIPSH-XCVCLJGOSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+ 5,7-dihydroxy-2-(4-{2,4,6-trihydroxy-3-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one 704.63 131751052 BXGC0001777 Schaftoside C26H28O14 MMDUKUSNQNWVET-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OCC(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one 564.49 3550102 CHEMBL1537012 BXGC0001778 Scutellarein C15H10O6 JVXZRQGOGOXCEC-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(O)=C2O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 286.24 5281697 23411 CHEMBL55415 BXGC0001779 Tetramethylscutellarein C19H18O6 URSUMOWUGDXZHU-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3 5,6,7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 342.34 96118 50451668 CHEMBL75349 BXGC0001780 epsilon,gamma-Caroten-3-ol C40H56O DKHPMPVMENETGL-HNNISBQLSA-N CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-29,38-39,41H,13,20,30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol 552.87 131751053 BXGC0001781 1-Oxo-1H-2-benzopyran-3-carboxaldehyde C10H6O3 ALHVSADYXQWYJH-UHFFFAOYSA-N O=CC1=CC2=CC=CC=C2C(=O)O1 InChI=1S/C10H6O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-6H 1-oxo-1H-isochromene-3-carbaldehyde 174.15 12582097 BXGC0001782 Sennoside B C42H38O20 IPQVTOJGNYVQEO-AIFLABODSA-N [H][C@@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-5 (9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carbo 862.74 91440 80739 CHEMBL445268 BXGC0001783 Apigravin C15H16O4 NYTURSQQJRVHPG-UHFFFAOYSA-N COC1=C(O)C(CC=C(C)C)=CC2=C1OC(=O)C=C2 InChI=1S/C15H16O4/c1-9(2)4-5-10-8-11-6-7-12(16)19-14(11)15(18-3)13(10)17/h4,6-8,17H,5H2,1-3H3 7-hydroxy-8-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one 260.29 85982833 BXGC0001784 (R)-Shinanolone C11H12O3 JOCZVRFSKAUXRP-UHFFFAOYSA-N CC1=CC2=C(C(=O)CCC2O)C(O)=C1 InChI=1S/C11H12O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,8,12,14H,2-3H2,1H3 4,8-dihydroxy-6-methyl-1,2,3,4-tetrahydronaphthalen-1-one 192.21 12315505 CHEMBL3884255 BXGC0001785 Perillanin C36H37O18 YPXWWSJGANMFFQ-UHFFFAOYSA-O OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 757.67 14332696 BXGC0001786 Rhamnazin C17H14O7 MYMGKIQXYXSRIJ-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1 InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one 330.29 5320945 50292355 CHEMBL457148 BXGC0001787 Rhamnazin 3-glucoside C23H24O12 NULDUMWEBSEHPR-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1 InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 492.43 BXGC0001788 Dillapional C12H12O5 UQBPCDWQJZVCPU-ARJAWSKDSA-N COC1=C(OC)C(\C=C/C=O)=CC2=C1OCO2 InChI=1S/C12H12O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-6H,7H2,1-2H3/b4-3- (2Z)-3-(6,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal 236.22 92475849 BXGC0001789 Silibinin C25H22O10 SEBFKMXJBCUCAI-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one 482.44 5213 50218276 CHEMBL1401508 BXGC0001790 Silidianin C25H24O10 RYFSLTQGWPBSRH-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C25H24O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-6,11-13,18,20,22-23,26-28,30,32H,7-8H2,1H3 3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-4-oxatricyclo[4.3.1.03,?]decan-2-one 484.45 45934367 BXGC0001791 Silymonin C25H24O9 PGVCJDNRHYVFET-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C25H24O9/c1-32-19-4-10(2-3-15(19)27)21-13-7-12(23-14(21)9-33-25(23,31)24(13)30)18-8-17(29)22-16(28)5-11(26)6-20(22)34-18/h2-6,12-14,18,21,23,26-28,31H,7-9H2,1H3 8-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,?]decan-2-one 468.45 131751054 BXGC0001792 (3S,3'R,4xi)-beta,beta-Carotene-3,3',4-triol C40H56O3 RNQDFWZVKBSPOZ-ROKXECAJSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)C(O)CC1(C)C InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol 584.87 14409074 BXGC0001793 Spinacetin C17H14O8 XWIDINOKCRFVHQ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one 346.29 5321435 BXGC0001794 Edulisin II C24H26O7 QMDNUCYGVSWWRO-UHFFFAOYSA-N CC(C)=CC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C=C(C)C InChI=1S/C24H26O7/c1-13(2)11-18(26)30-22-20-16(9-7-15-8-10-17(25)29-21(15)20)28-23(22)24(5,6)31-19(27)12-14(3)4/h7-12,22-23H,1-6H3 2-{9-[(3-methylbut-2-enoyl)oxy]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl 3-methylbut-2-enoate 426.46 76801427 BXGC0001795 Edulisin I C28H26O8 JZZJEBOMWXWTEY-NTUHNPAUSA-N CC(C)=CC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C28H26O8/c1-16(2)15-23(32)35-26-24-20(12-8-18-9-14-21(30)34-25(18)24)33-27(26)28(3,4)36-22(31)13-7-17-5-10-19(29)11-6-17/h5-15,26-27,29H,1-4H3/b13-7+ 8-(2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 3-methylbut-2-enoate 490.5 131751055 BXGC0001796 Enterolactone C18H18O4 HVDGDHBAMCBBLR-WMLDXEAASA-N OC1=CC=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=C1 InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1 3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one 298.33 10685477 CHEMBL471475 BXGC0001797 Suberenone C14H12O4 GSVYFPMXLIFUDJ-ONEGZZNKSA-N COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)=O InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+ 7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]-2H-chromen-2-one 244.24 5321539 BXGC0001798 Ugaxanthone C18H16O6 ZZUFNBISWJNCEE-UHFFFAOYSA-N CC(C)=CCC1=C2OC3=C(C=CC(O)=C3O)C(=O)C2=C(O)C=C1O InChI=1S/C18H16O6/c1-8(2)3-4-9-12(20)7-13(21)14-15(22)10-5-6-11(19)16(23)18(10)24-17(9)14/h3,5-7,19-21,23H,4H2,1-2H3 1,3,5,6-tetrahydroxy-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 328.32 5321880 BXGC0001799 Umbelliprenin C24H30O3 GNMUGVNEWCZUAA-SGRLLCBQSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9-,20-15+ 7-{[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}-2H-chromen-2-one 366.49 1781412 BXGC0001800 (-)-Wikstromol C20H22O7 ZITBJWXLODLDRH-UHFFFAOYSA-N COC1=C(O)C=CC(CC2COC(=O)C2(O)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3 3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 374.38 99938 CHEMBL1483370 BXGC0001801 5-[(4-Hydroxypheny)ethenyl]-2-(3-methyl-1-butenyl)-1,3-benzenediol C19H20O3 XTDKVQYWANHUFS-MZTCIMCMSA-N CC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC=C(O)C=C2)C=C1O InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-13,20-22H,1-2H3/b5-4-,10-3+ 5-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol 296.36 131751056 BXGC0001802 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene C19H20O4 YOWZUITYQFPEGQ-SBYNAHCQSA-N CC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C19H20O4/c1-12(2)3-7-15-17(21)10-14(11-18(15)22)5-4-13-6-8-16(20)19(23)9-13/h3-12,20-23H,1-2H3/b5-4-,7-3+ 5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol 312.36 131751057 BXGC0001803 Edultin C21H22O7 FFCDTHIJWHJUQJ-WDZFZDKYSA-N C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6- 8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate 386.4 91698393 BXGC0001804 Vescalagin C41H26O26 UDYKDZHZAKSYCO-UHFFFAOYSA-N OC1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.13?,?2.02,2?.0?,1?.011,1?.023,2?.033,??.03?,3?]hexatetraconta-5(10),6,8,11(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pen 934.63 168165 CHEMBL607711 BXGC0001805 alpha-Viniferin C42H30O9 KUTVNHOAKHJJFL-UHFFFAOYSA-N OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C2C(C(OC2=CC(O)=C1)C1=CC=C(O)C=C1)C1=C2C3C(OC2=CC(O)=C1)C1=CC=C(O)C=C1 InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H 3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,?.11?,13.021,2?.0?,2?.01?,2?]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol 678.68 375682 CHEMBL1997745 BXGC0001806 epsilon-Viniferin C28H22O6 FQWLMRXWKZGLFI-RJRFIUFISA-N OC1=CC=C(\C=C/C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1- 5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 454.47 13887317 BXGC0001807 1,5-Dihydroxy-3-methoxy-2-prenylxanthone C19H18O5 INFMYEMPDJIILH-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O2)C(O)=CC=C1 InChI=1S/C19H18O5/c1-10(2)7-8-11-14(23-3)9-15-16(17(11)21)18(22)12-5-4-6-13(20)19(12)24-15/h4-7,9,20-21H,8H2,1-3H3 1,5-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 326.34 10449043 50325679 CHEMBL1224332 BXGC0001808 1,7-Dihydroxy-3-methoxy-2-prenylxanthone C19H18O5 JKOMBLYQDHTFJC-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O2)C=CC(O)=C1 InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 326.34 509269 CHEMBL454581 BXGC0001809 Vitexin C21H20O10 SGEWCQFRYRRZDC-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 432.38 5378180 BXGC0001810 Vitexin 7-glucoside C27H30O15 HHRPSKAYQPDDGQ-UHFFFAOYSA-N OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(40-15)18-14(41-27-24(38)22(36)20(34)16(8-29)42-27)6-12(32)17-11(31)5-13(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-30,32-38H,7-8H2 5-hydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 594.52 BXGC0001811 (S)-1',2'-Epoxy-1',2'-dihydro-b,y-carotene C40H56O SELMQMFULRQVFS-AACGPBLISA-N C\C(CCC1OC1(C)C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26,28,38H,16,25,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+ 2,2-dimethyl-3-[(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohex-1-en-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaen-1-yl]oxirane 552.87 87442367 BXGC0001812 Xanthochymol C38H50O6 ZLMZRAYSIVLUPA-UHFFFAOYSA-N CC(C)=CCC1CC2(CC(CCC(C)=C)C(C)=C)C(O)=C(C(=O)C3=CC(O)=C(O)C=C3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione 602.8 BXGC0001813 Xanthochymuside C36H32O16 XGQOXAVFFQEOBL-UHFFFAOYSA-N OCC1OC(OC2=C(C3C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C3=C(C(=O)CC(O3)C3=CC(O)=C(O)C=C3)C(O)=C2)C(O)C(O)C1O InChI=1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 720.63 78187444 BXGC0001814 Desmethylxanthohumol C20H20O5 FUSADYLVRMROPL-UXBLZVDNSA-N CC(C)=CCC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C=C1O InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+ (2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one 340.37 6443339 50358099 CHEMBL466143 BXGC0001815 3,3',4',7-Tetramethylgossypetin C19H18O8 HVUBHXRYARBAGR-UHFFFAOYSA-N COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-12(11)24-2)17-19(26-4)16(22)14-10(20)8-13(25-3)15(21)18(14)27-17/h5-8,20-21H,1-4H3 2-(3,4-dimethoxyphenyl)-5,8-dihydroxy-3,7-dimethoxy-4H-chromen-4-one 374.34 12289982 CHEMBL74193 BXGC0001816 Orientin C21H20O11 PLAPMLGJVGLZOV-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1 InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 448.38 5382105 BXGC0001817 Archangin C15H14O4 ZTUJKPWRKVDGPL-UHFFFAOYSA-N COC(C)(C)C1=CC2=C(O1)C=CC1=C2OC(=O)C=C1 InChI=1S/C15H14O4/c1-15(2,17-3)12-8-10-11(18-12)6-4-9-5-7-13(16)19-14(9)10/h4-8H,1-3H3 8-(2-methoxypropan-2-yl)-2H-furo[2,3-h]chromen-2-one 258.27 131751058 BXGC0001818 7-Hydroxy-3,3',4',5,6-pentamethoxyflavone C20H20O8 DFMQEEUDLFLPFL-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2OC InChI=1S/C20H20O8/c1-23-12-7-6-10(8-13(12)24-2)17-20(27-5)16(22)15-14(28-17)9-11(21)18(25-3)19(15)26-4/h6-9,21H,1-5H3 2-(3,4-dimethoxyphenyl)-7-hydroxy-3,5,6-trimethoxy-4H-chromen-4-one 388.37 9843255 BXGC0001819 3'-Hydroxybiochanin A C16H12O6 FPIOBTBNRZPWJW-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one 300.26 5281803 CHEMBL252904 BXGC0001820 Osthol C15H16O3 MBRLOUHOWLUMFF-UHFFFAOYSA-N COC1=CC=C2C=CC(=O)OC2=C1CC=C(C)C InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one 244.29 10228 A0O 50240512 CHEMBL52229 BXGC0001821 Otobanone C20H18O5 ZTOORMQTJNUZOQ-UHFFFAOYSA-N CC1C(C)C(=O)C2=C(C1C1=CC3=C(OCO3)C=C1)C1=C(OCO1)C=C2 InChI=1S/C20H18O5/c1-10-11(2)19(21)13-4-6-15-20(25-9-23-15)18(13)17(10)12-3-5-14-16(7-12)24-8-22-14/h3-7,10-11,17H,8-9H2,1-2H3 9-(2H-1,3-benzodioxol-5-yl)-7,8-dimethyl-2H,6H,7H,8H,9H-naphtho[1,2-d][1,3]dioxol-6-one 338.35 14462032 BXGC0001822 Ovalitenone C19H14O6 SDJBCBKWKASUCJ-UHFFFAOYSA-N COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C1=CC2=C(OCO2)C=C1 InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8H,9-10H2,1H3 1-(2H-1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione 338.31 627910 BXGC0001823 Morusinol C25H26O7 AFOKZNPZDXHDHD-UHFFFAOYSA-N CC(C)(O)CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one 438.47 5481968 50343138 CHEMBL1719948 BXGC0001824 Oxyisocyclointegrin C21H20O7 CLBXZXANZHXYLN-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC(C3)C(C)(C)O)C=C(O)C=C1 InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3 5,14-dihydroxy-9-(2-hydroxypropan-2-yl)-16-methoxy-8,19-dioxatetracyclo[9.8.0.02,?.013,1?]nonadeca-1(11),2(7),3,5,13,15,17-heptaen-12-one 384.38 44258671 BXGC0001825 (R)-Oxypeucedanin C16H14O5 QTAGQHZOLRFCBU-UHFFFAOYSA-N CC1(C)OC1COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3 4-[(3,3-dimethyloxiran-2-yl)methoxy]-7H-furo[3,2-g]chromen-7-one 286.28 160544 CHEMBL1510267 BXGC0001826 Quercetin 7-glucoside C21H20O12 BBFYUPYFXSSMNV-HMGRVEAOSA-N OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 464.38 5282160 CHEMBL248726 BXGC0001827 Castacrenin A C27H18O17 ORHDVCFHUVVLAU-UHFFFAOYSA-N OCC(O)C1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C1O InChI=1S/C27H18O17/c28-2-5(30)20-19(37)24-23(41-20)12-11(27(40)44-24)8(14(32)17(35)16(12)34)7-10-9-6-3(25(38)42-22(9)18(36)15(7)33)1-4(29)13(31)21(6)43-26(10)39/h1,5,19-20,23-24,28-37H,2H2 12-[4-(1,2-dihydroxyethyl)-5,11,12,13-tetrahydroxy-8-oxo-3,7-dioxatricyclo[7.4.0.02,?]trideca-1(9),10,12-trien-10-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione 614.42 85270241 BXGC0001828 Castacrenin B C27H18O17 JTTVTHBGPVZKHW-UHFFFAOYSA-N OCC1OC2C(OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)C(O)C1O InChI=1S/C27H18O17/c28-2-5-14(31)19(36)24-23(41-5)12-11(27(40)44-24)8(15(32)18(35)17(12)34)7-10-9-6-3(25(38)42-22(9)20(37)16(7)33)1-4(29)13(30)21(6)43-26(10)39/h1,5,14,19,23-24,28-37H,2H2 6,7,13,14-tetrahydroxy-12-[5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-9-oxo-3,8-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),11,13-trien-11-yl]-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione 614.42 85262147 BXGC0001829 5-Hydroxy-7,3',4'-trimethoxy-8-methylisoflavone 5-neohesperidoside C31H38O15 HBIBVIWVUMZFQY-UHFFFAOYSA-N COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1C)C1=CC(OC)=C(OC)C=C1 InChI=1S/C31H38O15/c1-12-17(40-4)9-19(21-23(34)15(11-42-28(12)21)14-6-7-16(39-3)18(8-14)41-5)44-31-29(26(37)24(35)20(10-32)45-31)46-30-27(38)25(36)22(33)13(2)43-30/h6-9,11,13,20,22,24-27,29-33,35-38H,10H2,1-5H3 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-4H-chromen-4-one 650.62 131751059 BXGC0001830 Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside C33H40O19 PEFASEPMJYRQBW-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 740.66 5351997 BXGC0001831 Rubraflavone A C25H26O5 VEQHJLTWOODSMA-FRKPEAEDSA-N CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-10-21-24(29)20-12-9-18(27)14-23(20)30-25(21)19-11-8-17(26)13-22(19)28/h5,7-9,11-14,26-28H,4,6,10H2,1-3H3/b16-7+ 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-4H-chromen-4-one 406.47 21721909 BXGC0001832 Rubraflavone B C30H34O5 HCSUUBNHCMBDJW-KEBDBYFISA-N CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C=CC(O)=C2CC=C(C)C)C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C30H34O5/c1-18(2)7-6-8-20(5)10-13-24-28(34)25-15-16-26(32)22(12-9-19(3)4)29(25)35-30(24)23-14-11-21(31)17-27(23)33/h7,9-11,14-17,31-33H,6,8,12-13H2,1-5H3/b20-10+ 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 474.59 44257580 BXGC0001833 Rubraflavone C C30H34O6 RHAIJKNXAULKGF-VXLYETTFSA-N CC(C)=CCC\C(C)=C\CC1=C(OC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C30H34O6/c1-17(2)7-6-8-19(5)10-13-23-29(35)27-26(16-25(33)21(28(27)34)12-9-18(3)4)36-30(23)22-14-11-20(31)15-24(22)32/h7,9-11,14-16,31-34H,6,8,12-13H2,1-5H3/b19-10+ 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 490.59 10255010 BXGC0001834 Rubraflavone D C30H32O6 SKCPIJZMAFLOJW-NVMNQCDNSA-N CC(C)=CCC\C(C)=C/CC1=C(OC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C30H32O6/c1-17(2)7-6-8-18(3)9-11-22-28(34)26-25(35-29(22)20-12-10-19(31)15-23(20)32)16-24-21(27(26)33)13-14-30(4,5)36-24/h7,9-10,12-16,31-33H,6,8,11H2,1-5H3/b18-9- 2-(2,4-dihydroxyphenyl)-3-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one 488.57 131751060 BXGC0001835 Casuarinin C41H28O26 PQTNAAUWLBNDQZ-UHFFFAOYSA-N OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C(=C2)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C41H28O26/c42-12-1-7(2-13(43)24(12)48)37(58)64-16-6-63-38(59)11-3-8(22(46)32(56)23(11)47)17-9(4-14(44)25(49)27(17)51)39(60)65-34(16)36-35-31(55)21-20(41(62)66-35)19(29(53)33(57)30(21)54)18-10(40(61)67-36)5-15(45)26(50)28(18)52/h1-5,16,31,34-36,42 10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0?,1?.0?,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl}-3,4,5,16,17,18-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,?]nonadeca-1(18),2,4,6,15(19),16-hexaen-11-yl 3,4,5-trihydroxyb 936.65 131751061 BXGC0001836 Casuariin C34H24O22 ULOZLJUAARUDHM-UHFFFAOYSA-N OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C(=C2)C(=O)OCC1O InChI=1S/C34H24O22/c35-9-2-6-12(21(42)19(9)40)5-1-8(18(39)26(47)17(5)38)31(49)53-4-11(37)28(54-32(6)50)30-29-25(46)16-15(34(52)55-29)14(23(44)27(48)24(16)45)13-7(33(51)56-30)3-10(36)20(41)22(13)43/h1-3,11,25,28-30,35-48H,4H2 14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,?]nonadeca-1(18),2,4,6,15(19),16-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0?,1?.0?,11]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione 784.54 131752587 BXGC0001837 Quercetin 3-rutinoside C27H30O16 IKGXIBQEEMLURG-NVPNHPEKSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 610.52 5280805 DB01698 RUT CHEMBL226335 BXGC0001838 Castacrenin C C27H18O17 AQPVDJOZILVCEZ-UHFFFAOYSA-N OCC(O)C(O)C(O)C1=CC2=C(C(=O)O1)C(=C(O)C(O)=C2O)C1=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC(C(O)=C1O)=C24 InChI=1S/C27H18O17/c28-3-7(30)16(32)18(34)8-2-4-10(26(40)42-8)11(19(35)21(37)15(4)31)12-14-13-9-5(25(39)43-24(13)22(38)20(12)36)1-6(29)17(33)23(9)44-27(14)41/h1-2,7,16,18,28-38H,3H2 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)-1H-isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 614.42 85228592 BXGC0001839 beta-Pyrufuran C15H14O5 XLCIGBDZQKRLPH-UHFFFAOYSA-N COC1=C2OC3=CC=CC=C3C2=C(OC)C(OC)=C1O InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)11(16)14(12)18-2/h4-7,16H,1-3H3 3,4,6-trimethoxy-8-oxatricyclo[7.4.0.02,?]trideca-1(13),2,4,6,9,11-hexaen-5-ol 274.27 159238 BXGC0001840 alpha-Pyrufuran C15H14O5 LZNMTWGKSPOPIR-UHFFFAOYSA-N COC1=C2OC3=CC=CC=C3C2=C(OC)C(O)=C1OC InChI=1S/C15H14O5/c1-17-12-10-8-6-4-5-7-9(8)20-13(10)15(19-3)14(18-2)11(12)16/h4-7,16H,1-3H3 3,5,6-trimethoxy-8-oxatricyclo[7.4.0.02,?]trideca-1(13),2,4,6,9,11-hexaen-4-ol 274.27 159239 BXGC0001841 Batatasin III C15H16O3 VYQXIUVIYICVCM-UHFFFAOYSA-N COC1=CC(CCC2=CC(O)=CC=C2)=CC(O)=C1 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol 244.29 10466989 246487 CHEMBL450788 BXGC0001842 Bergapten C12H8O4 BGEBZHIAGXMEMV-UHFFFAOYSA-N COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 4-methoxy-7H-furo[3,2-g]chromen-7-one 216.19 2355 50067880 CHEMBL24171 BXGC0001843 Bergaptol C11H6O4 GIJHDGJRTUSBJR-UHFFFAOYSA-N OC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H 4-hydroxy-7H-furo[3,2-g]chromen-7-one 202.17 5280371 8B6 50209569 CHEMBL242711 BXGC0001844 (??)-Tembamide C16H17NO3 NICURWGAEFHESQ-UHFFFAOYSA-N COC1=CC=C(C=C1)C(O)CNC(=O)C1=CC=CC=C1 InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19) N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide 271.31 177583 CHEMBL1985788 BXGC0001845 Biochanin A 7-(6-malonylglucoside) C25H24O13 VRCBYTZZZFFKEN-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC(O)=C2C1=O InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28) 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 532.45 131751062 BXGC0001846 Biochanin A 7-(6-methylmalonylglucoside) C26H26O13 QYBKKYHYZHUTOL-UHFFFAOYSA-N COC(=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)C(O)C(O)C1O InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-17-8-14(7-16(27)21(17)22(15)30)38-26-25(33)24(32)23(31)18(39-26)11-37-20(29)9-19(28)35-2/h3-8,10,18,23-27,31-33H,9,11H2,1-2H3 1-methyl 3-(3,4,5-trihydroxy-6-{[5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl propanedioate 546.48 131751063 BXGC0001847 Bisisodiospyrin C44H26O12 HIBRRCAYIWFCBY-UHFFFAOYSA-N CC1=CC(O)=C2C(=O)C=CC(=O)C2=C1C1=C(C)C=C2C(=O)C=C(C(=O)C2=C1O)C1=CC(=O)C2=CC(C)=C(C(O)=C2C1=O)C1=C2C(=O)C=CC(=O)C2=C(O)C=C1C InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3 8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-6-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-6-methyl-1,4-dihydronaphthalene-1,4-dione 746.67 169144 BXGC0001848 Blighinone C16H10O8 YFUQJMOETZJFHO-UHFFFAOYSA-N CC1(O)C(=O)C2=C(O)C(=CC(O)=C2C2=C1C(=O)C=CC2=O)C(O)=O InChI=1S/C16H10O8/c1-16(24)12-7(18)3-2-6(17)10(12)9-8(19)4-5(15(22)23)13(20)11(9)14(16)21/h2-4,19-20,24H,1H3,(H,22,23) 1,4,9-trihydroxy-9-methyl-5,8,10-trioxo-5,8,9,10-tetrahydrophenanthrene-2-carboxylic acid 330.25 137185904 BXGC0001849 delta-Amorphene C15H24 FUCYIEXQVQJBKY-UHFFFAOYSA-N CC(C)C1CCC(C)=C2CCC(C)=CC12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3 4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene 204.35 10223 BXGC0001850 Sclareapinone C20H24O4 VDYQVYQVQLEJQY-UHFFFAOYSA-N CC(C)C1=CC2=C(C(=O)C1=O)C(CCC(=O)C(C)(C)O)=C(C)C=C2 InChI=1S/C20H24O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3 8-(4-hydroxy-4-methyl-3-oxopentyl)-7-methyl-3-(propan-2-yl)-1,2-dihydronaphthalene-1,2-dione 328.4 10381845 CHEMBL453563 BXGC0001851 (Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one C13H12O2 DHKBMMCQVXFEJY-CLTKARDFSA-N CC\C=C/C1=CC2=CC=CC=C2C(=O)O1 InChI=1S/C13H12O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h3-9H,2H2,1H3/b7-3- 3-[(1Z)-but-1-en-1-yl]-1H-isochromen-1-one 200.23 21602037 BXGC0001852 Artemidinol C13H12O3 QBZHMYUXUVZDQT-HYXAFXHYSA-N CC\C=C/C1=CC2=C(C=CC=C2O)C(=O)O1 InChI=1S/C13H12O3/c1-2-3-5-9-8-11-10(13(15)16-9)6-4-7-12(11)14/h3-8,14H,2H2,1H3/b5-3- 3-[(1Z)-but-1-en-1-yl]-5-hydroxy-1H-isochromen-1-one 216.23 131751065 BXGC0001853 Artemidiol C13H14O4 CRXSSRPVDGICML-UHFFFAOYSA-N CCC(O)C(O)C1=CC2=CC=CC=C2C(=O)O1 InChI=1S/C13H14O4/c1-2-10(14)12(15)11-7-8-5-3-4-6-9(8)13(16)17-11/h3-7,10,12,14-15H,2H2,1H3 3-(1,2-dihydroxybutyl)-1H-isochromen-1-one 234.25 23246261 BXGC0001854 Mammea B/BC cyclo E C21H26O6 JKOPHYFSGRCMOF-UHFFFAOYSA-N CCCC(=O)C1=C2OC(C)(C)C(O)CC2=C(O)C2=C1OC(=O)C=C2CCC InChI=1S/C21H26O6/c1-5-7-11-9-15(24)26-20-16(11)18(25)12-10-14(23)21(3,4)27-19(12)17(20)13(22)8-6-2/h9,14,23,25H,5-8,10H2,1-4H3 2-butanoyl-9,12-dihydroxy-13,13-dimethyl-7-propyl-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1,3(8),6,9-tetraen-5-one 374.43 102504551 BXGC0001855 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(1-oxobutyl)-4-propyl-2H-furo[2,3-h]-1-benzopyran-2-one C21H26O6 AHRWRZGWPYCGMI-UHFFFAOYSA-N CCCC(=O)C1=C2OC(CC2=C2OC(=O)C=C(CCC)C2=C1O)C(C)(C)O InChI=1S/C21H26O6/c1-5-7-11-9-15(23)27-19-12-10-14(21(3,4)25)26-20(12)17(13(22)8-6-2)18(24)16(11)19/h9,14,24-25H,5-8,10H2,1-4H3 6-butanoyl-5-hydroxy-8-(2-hydroxypropan-2-yl)-4-propyl-2H,8H,9H-furo[2,3-h]chromen-2-one 374.43 44546135 CHEMBL452851 BXGC0001856 (R)-Byakangelicin C17H18O7 PKRPFNXROFUNDE-UHFFFAOYSA-N COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)O)C2=C1C=CO2 InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one 334.32 616063 BXGC0001857 Caffeic acid C9H8O4 QAIPRVGONGVQAS-DUXPYHPUSA-N OC(=O)\C=C\C1=CC(O)=C(O)C=C1 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid 180.16 689043 DB01880 DHC 4375 CHEMBL145 BXGC0001858 1-O-Caffeoylquinic acid C16H18O9 GWTUHAXUUFROTF-RQOWECAXSA-N OC1CC(CC(O)C1O)(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2- 1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxycyclohexane-1-carboxylic acid 354.31 131751066 BXGC0001859 Cryptochlorogenic acid C16H18O9 GYFFKZTYYAFCTR-JUHZACGLSA-N O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid 354.31 CHEMBL4203706 BXGC0001860 Neochlorogenic acid C16H18O9 CWVRJTMFETXNAD-NXLLHMKUSA-N O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.31 5280633 50163308 CHEMBL249450 BXGC0001861 3-O-Caffeoylshikimic acid C16H16O8 QMPHZIPNNJOWQI-RQOWECAXSA-N OC1C=C(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2- 5-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid 336.29 131751067 BXGC0001862 Cajaflavanone C25H26O5 TXWYWZHIUMRYOS-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C2=C1OC(C)(C)C=C2 InChI=1S/C25H26O5/c1-14(2)5-10-17-22(28)21-19(27)13-20(15-6-8-16(26)9-7-15)29-24(21)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,20,26,28H,10,13H2,1-4H3 8-hydroxy-4-(4-hydroxyphenyl)-12,12-dimethyl-9-(3-methylbut-2-en-1-yl)-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),8,13-tetraen-6-one 406.47 42607935 BXGC0001863 Calabaxanthone C24H24O5 PLKQPRRVFTZBAE-UHFFFAOYSA-N COC1=C(CC=C(C)C)C2=C(OC3=C(C(O)=C4C=CC(C)(C)OC4=C3)C2=O)C=C1 InChI=1S/C24H24O5/c1-13(2)6-7-14-16(27-5)8-9-17-20(14)23(26)21-19(28-17)12-18-15(22(21)25)10-11-24(3,4)29-18/h6,8-12,25H,7H2,1-5H3 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one 392.44 341188 BXGC0001864 Demethylcalabaxanthone C23H22O5 SDKLJUCURHMDBQ-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3 5,8-dihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one 378.42 509270 CHEMBL564653 BXGC0001865 Carinol C20H26O7 INPPVVSEQRZCLJ-UHFFFAOYSA-N COC1=C(O)C=CC(CC(CO)C(O)(CO)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol 378.42 586373 BXGC0001866 4'-Methylisoscutellarein C16H12O6 FIYPYRNWAKRRIU-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(O)C=C2O InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)13-7-11(18)14-10(17)6-12(19)15(20)16(14)22-13/h2-7,17,19-20H,1H3 5,7,8-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one 300.26 44258588 BXGC0001867 Casticin C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one 374.34 5315263 CHEMBL452767 BXGC0001868 Catechin C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 290.27 9064 KXN 23416 CHEMBL311498 BXGC0001869 Catechin 3-gallate C22H18O10 LSHVYAFMTMFKBA-UHFFFAOYSA-N OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 442.37 367141 50105591 CHEMBL328085 BXGC0001870 4'-Methylcatechin C16H16O6 ZHDMPVIDHWJGTN-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3 2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 304.29 14332897 BXGC0001871 4',7-Dimethylcatechin C17H18O6 MWTVZZZJXLZCEN-UHFFFAOYSA-N COC1=CC(O)=C2CC(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1 InChI=1S/C17H18O6/c1-21-10-6-12(18)11-8-14(20)17(23-16(11)7-10)9-3-4-15(22-2)13(19)5-9/h3-7,14,17-20H,8H2,1-2H3 2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3,5-diol 318.32 67233966 BXGC0001872 5,7,4'-Trimethylcatechin C18H20O6 WCBCDLSKTYUDDL-UHFFFAOYSA-N COC1=CC(OC)=C2CC(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1 InChI=1S/C18H20O6/c1-21-11-7-16(23-3)12-9-14(20)18(24-17(12)8-11)10-4-5-15(22-2)13(19)6-10/h4-8,14,18-20H,9H2,1-3H3 2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol 332.35 67233312 BXGC0001873 Epicatechin C15H14O6 PFTAWBLQPZVEMU-ZFWWWQNUSA-N O[C@H]1CC2=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)C=C2O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 290.27 182232 50135167 CHEMBL129482 BXGC0001874 Epicatechin 3,5-digallate C29H22O14 RHDJFGKNTUPFEZ-UHFFFAOYSA-N OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O2)C2=CC(O)=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1 InChI=1S/C29H22O14/c30-14-8-22-15(23(9-14)42-28(39)12-4-18(33)25(37)19(34)5-12)10-24(27(41-22)11-1-2-16(31)17(32)3-11)43-29(40)13-6-20(35)26(38)21(36)7-13/h1-9,24,27,30-38H,10H2 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 594.48 4320064 BXGC0001875 Chalepin acetate C21H24O5 AWMHMGFGCLBSAY-UHFFFAOYSA-N CC(=O)OC(C)(C)C1CC2=CC3=C(OC(=O)C(=C3)C(C)(C)C=C)C=C2O1 InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3 2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate 356.41 26948 CHEMBL1917738 BXGC0001876 Chrysoeriol C16H12O6 SCZVLDHREVKTSH-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 300.26 5280666 50241084 CHEMBL214321 BXGC0001877 L-Chicoric acid C22H18O12 YDDGKXBLOXEEMN-VHOZIDCHSA-N OC(=O)C(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3-,8-4- (2S,3S)-2,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})butanedioic acid 474.37 BXGC0001878 1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione C13H16O5 ZYRBXTNFHYZHSK-UHFFFAOYSA-N COC1=CC(OC)=C(C(=O)CC(C)=O)C(OC)=C1 InChI=1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione 252.26 5317271 BXGC0001879 Chlorogenic acid C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.31 1794427 50327036 CHEMBL284616 BXGC0001880 3-O-Feruloylquinic acid C17H20O9 ZHBZPCLRULAFBL-HYXAFXHYSA-N COC1=C(O)C=C(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)C=C1 InChI=1S/C17H20O9/c1-25-12-4-2-9(6-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3- 1,3,4-trihydroxy-5-{[(2Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 368.34 131751068 BXGC0001881 Chrysophanol C15H10O4 LQGUBLBATBMXHT-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 1,8-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione 254.24 10208 50455992 CHEMBL41092 BXGC0001882 Pulmatin C21H20O9 QKPDYSSHOSPOKH-UHFFFAOYSA-N CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3 8-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 416.38 14077419 BXGC0001883 Obtustyrene C16H16O2 ZAGLUIIUOWEVEN-VMPITWQZSA-N COC1=C(C\C=C\C2=CC=CC=C2)C=CC(O)=C1 InChI=1S/C16H16O2/c1-18-16-12-15(17)11-10-14(16)9-5-8-13-6-3-2-4-7-13/h2-8,10-12,17H,9H2,1H3/b8-5+ 3-methoxy-4-[(2E)-3-phenylprop-2-en-1-yl]phenol 240.3 6450240 CHEMBL243670 BXGC0001884 (-)-3,5-Cadinadiene C15H24 JOCWPECWTZZSSX-UHFFFAOYSA-N CC(C)C1CCC(C)C2CC=C(C)C=C12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3 4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene 204.35 73102629 BXGC0001885 (3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol C30H50O PAIRQWYDVRILJI-DNTJNYDQSA-N CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h8,19,21-26,31H,9-18H2,1-7H3/b20-8+ 15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 426.72 131751069 BXGC0001886 trans-o-Coumaric acid C9H8O3 PMOWTIHVNWZYFI-AATRIKPKSA-N OC(=O)\C=C\C1=CC=CC=C1O InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid 164.16 637540 DB01650 2HC 50146462 CHEMBL52564 BXGC0001887 m-Coumaric acid C9H8O3 KKSDGJDHHZEWEP-SNAWJCMRSA-N OC(=O)\C=C\C1=CC=CC(O)=C1 InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ (2E)-3-(3-hydroxyphenyl)prop-2-enoic acid 164.16 637541 50146456 CHEMBL98521 BXGC0001888 cis-p-Coumaric acid C9H8O3 NGSWKAQJJWESNS-UTCJRWHESA-N OC(=O)\C=C/C1=CC=C(O)C=C1 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3- (2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid 164.16 1549106 CHEMBL2336752 BXGC0001889 p-Coumaric acid C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-N OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid 164.16 637542 DB04066 HC4 4374 CHEMBL66879 BXGC0001890 Methyl trans-p-coumarate 4-glucoside C16H20O8 KPYQJVYNSWDFQU-QPJJXVBHSA-N COC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+ methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate 340.33 12311283 BXGC0001891 Cyanidin 3,5-diglucoside C27H31O16 RDFLLVCQYHQOBU-QZTFBGFRSA-O OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 611.53 BXGC0001892 Cubebin C20H20O6 DIYWRNLYKJKHAM-UHFFFAOYSA-N OC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1 InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2 3,4-bis(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-ol 356.37 287685 BXGC0001893 Cyanidin C15H11O6 VEVZSMAEJFVWIL-UHFFFAOYSA-O OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-1?f?-chromen-1-ylium chloride 287.24 128861 HWB CHEMBL404515 BXGC0001894 Cyanidin 3-glucoside C21H21O11 RKWHWFONKJEUEF-GQUPQBGVSA-O OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 449.38 441667 CHEMBL257839 BXGC0001895 Cycloheterophyllin C30H30O7 ZZPIXEJZTXAVCX-UHFFFAOYSA-N CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(C(OC3=C1C=C(O)C(O)=C3)C=C(C)C)C2=O InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3 6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.03,12.0?,?.01?,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one 502.56 5316250 53429 CHEMBL461820 BXGC0001896 Cyclointegrin C21H20O6 LRBWGBCDUCRXLG-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C1=C(OC(C)(C)CC3)C=C(O)C=C1 InChI=1S/C21H20O6/c1-21(2)7-6-14-19(24)18-15(23)9-12(25-3)10-17(18)26-20(14)13-5-4-11(22)8-16(13)27-21/h4-5,8-10,22-23H,6-7H2,1-3H3 5,15-dihydroxy-17-methoxy-9,9-dimethyl-8,20-dioxatetracyclo[10.8.0.02,?.01?,1?]icosa-1(12),2(7),3,5,14,16,18-heptaen-13-one 368.38 44258672 BXGC0001897 Cyclomorusin C25H22O6 GDQXJMLXEYSICD-UHFFFAOYSA-N CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1O InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3 11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-en-1-yl)-2,8,16-trioxapentacyclo[12.8.0.03,12.0?,?.01?,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one 418.44 5481969 50343137 CHEMBL1770313 BXGC0001898 Cyclomulberrin C25H24O6 SYFDWXWLRGHYAJ-UHFFFAOYSA-N CC(C)=CCC1=C2OC3=C(C(OC4=C3C=CC(O)=C4)C=C(C)C)C(=O)C2=C(O)C=C1O InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3 1,3,8-trihydroxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one 420.45 11742872 CHEMBL4168522 BXGC0001899 Daidzein C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one 254.24 5281708 23420 CHEMBL8145 BXGC0001900 6''-Acetyldaidzin C23H22O10 ZMOZJTDOTOZVRT-UHFFFAOYSA-N CC(=O)OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3 (3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate 458.42 53398699 BXGC0001901 (E)-Suberenol C15H16O4 LNFVZUMSDAIQDQ-VOTSOKGWSA-N COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)(C)O InChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-9,17H,1-3H3/b7-6+ 6-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-chromen-2-one 260.29 5375166 BXGC0001902 Dihydrosuberenol C15H18O4 YCIWLTLAWPAWSP-UHFFFAOYSA-N COC1=CC2=C(C=CC(=O)O2)C=C1CCC(C)(C)O InChI=1S/C15H18O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-5,8-9,17H,6-7H2,1-3H3 6-(3-hydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one 262.3 14077805 BXGC0001903 8-Hydroxy-7-methoxy-2H-1-benzopyran-2-one C10H8O4 KIGCGZUAVODHMD-UHFFFAOYSA-N COC1=C(O)C2=C(C=CC(=O)O2)C=C1 InChI=1S/C10H8O4/c1-13-7-4-2-6-3-5-8(11)14-10(6)9(7)12/h2-5,12H,1H3 8-hydroxy-7-methoxy-2H-chromen-2-one 192.17 146487 BXGC0001904 Delphinidin C15H11O7 JKHRCGUTYDNCLE-UHFFFAOYSA-O OC1=CC2=[O+]C(=C(O)C=C2C(O)=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium chloride 303.24 128853 DLM CHEMBL276780 BXGC0001905 Delphinidin 3,5-diglucoside C27H31O17 XCTGXGVGJYACEI-LCENJUANSA-O OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27- 7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 627.52 10100906 BXGC0001906 (S)-5,7-Dihydroxy-6,8-dimethylflavanone C17H16O4 HAIHGFWQOPJMPV-UHFFFAOYSA-N CC1=C(O)C(C)=C2OC(CC(=O)C2=C1O)C1=CC=CC=C1 InChI=1S/C17H16O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,13,19-20H,8H2,1-2H3 5,7-dihydroxy-6,8-dimethyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one 284.31 625031 BXGC0001907 7-Hydroxy-5-methoxy-6,8-dimethylflavanone C18H18O4 QKZDDOUPWXQRIK-UHFFFAOYSA-N COC1=C2C(=O)CC(OC2=C(C)C(O)=C1C)C1=CC=CC=C1 InChI=1S/C18H18O4/c1-10-16(20)11(2)18-15(17(10)21-3)13(19)9-14(22-18)12-7-5-4-6-8-12/h4-8,14,20H,9H2,1-3H3 7-hydroxy-5-methoxy-6,8-dimethyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one 298.33 15413154 BXGC0001908 Demethoxysudachitin C17H14O7 SYGUVOLSUJYPPS-UHFFFAOYSA-N COC1=C(O)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-4H-chromen-4-one 330.29 3083845 50412280 CHEMBL476120 BXGC0001909 Sarmentosin C11H17NO7 FWAYDNJCBHNWQD-BHQIHCQQSA-N OCC1OC(OC\C=C(/CO)C#N)C(O)C(O)C1O InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1- (2Z)-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enenitrile 275.26 6122810 BXGC0001910 5,7-Dimethoxyisoflavone C17H14O4 CDSSYLTXYXEANW-UHFFFAOYSA-N COC1=CC(OC)=C2C(=O)C(=COC2=C1)C1=CC=CC=C1 InChI=1S/C17H14O4/c1-19-12-8-14(20-2)16-15(9-12)21-10-13(17(16)18)11-6-4-3-5-7-11/h3-10H,1-2H3 5,7-dimethoxy-3-phenyl-4H-chromen-4-one 282.29 6710704 CHEMBL308688 BXGC0001911 5,7-Dihydroxyisoflavone C15H10O4 PJJGZPJJTHBVMX-UHFFFAOYSA-N OC1=CC(O)=C2C(OC=C(C2=O)C2=CC=CC=C2)=C1 InChI=1S/C15H10O4/c16-10-6-12(17)14-13(7-10)19-8-11(15(14)18)9-4-2-1-3-5-9/h1-8,16-17H 5,7-dihydroxy-3-phenyl-4H-chromen-4-one 254.24 5377381 CHEMBL1488393 BXGC0001912 Gartanin C23H24O6 OJXQLGQIDIPMTE-UHFFFAOYSA-N CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(O)C=CC(O)=C3C(=O)C2=C1O InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3 1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 396.43 5281633 50311743 CHEMBL487992 BXGC0001913 8-Desoxygartanin C23H24O5 GVQOVMKBYJKZSY-UHFFFAOYSA-N CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 380.43 392450 50311742 CHEMBL488606 BXGC0001914 Neochlorogenin C27H44O4 PZNPHSFXILSZTM-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16',19'-diol 432.64 586922 BXGC0001915 Dhelwangin C12H16O4 AJFJTORMMHWKFW-UHFFFAOYSA-N CC(C)CCC(=O)C1=C(O)C=C(C)OC1=O InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,14H,4-5H2,1-3H3 4-hydroxy-6-methyl-3-(4-methylpentanoyl)-2H-pyran-2-one 224.25 54695756 BXGC0001916 Taxiphyllin C14H17NO7 NVLTYOJHPBMILU-UHFFFAOYSA-N OCC1OC(OC(C#N)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2 2-(4-hydroxyphenyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile 311.29 4475719 BXGC0001917 3,4-Dicaffeoylquinic acid C25H24O12 UFCLZKMFXSILNL-PSEXTPKNSA-N O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 (1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid 516.45 5281780 50362838 CHEMBL249448 BXGC0001918 3,5-Di-O-caffeoylquinic acid C25H24O12 KRZBCHWVBQOTNZ-PSEXTPKNSA-N O[C@H]1[C@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C[C@@](O)(C[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(=O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid 516.45 50362839 CHEMBL249447 BXGC0001919 4,5-Di-O-caffeoylquinic acid C25H24O12 UFCLZKMFXSILNL-RVXRWRFUSA-N O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 (1R,3R,4S,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid 516.45 6474309 50056908 CHEMBL177126 BXGC0001920 Vicenin 2 C27H30O15 FIAAVMJLAGNUKW-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 594.52 3084407 BXGC0001921 Dihydrocubebin C20H22O6 JKCVMTYNARDGET-UHFFFAOYSA-N OCC(CC1=CC2=C(OCO2)C=C1)C(CO)CC1=CC2=C(OCO2)C=C1 InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2 2,3-bis(2H-1,3-benzodioxol-5-ylmethyl)butane-1,4-diol 358.39 4485343 CHEMBL1477391 BXGC0001922 Cyclomammeisin C25H26O6 PTQKDRQFGLKODH-UHFFFAOYSA-N CC(C)CC(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,12-13,18,28-29H,10-11H2,1-4H3 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one 422.47 21592420 CHEMBL451992 BXGC0001923 Cyclomammein C22H28O6 TVYLJAPSHFFCMT-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3CC(OC3=C12)C(C)(C)O InChI=1S/C22H28O6/c1-6-7-12-9-16(24)28-21-17(12)20-13(10-15(27-20)22(4,5)26)19(25)18(21)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3 4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-propyl-2H,3H,7H-furo[2,3-f]chromen-7-one 388.45 101967071 BXGC0001924 Furomammea G C22H28O6 KYKWIMFWAYVDJI-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C3CC(OC3=C(C(=O)CC(C)C)C(O)=C12)C(C)(C)O InChI=1S/C22H28O6/c1-6-7-12-9-16(24)28-20-13-10-15(22(4,5)26)27-21(13)18(19(25)17(12)20)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-propyl-2H,8H,9H-furo[2,3-h]chromen-2-one 388.45 90472431 BXGC0001925 Mammea A/AB cyclo F C25H26O6 AVIZABGQXBMRCJ-UHFFFAOYSA-N CCC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O InChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)19-15(14-9-7-6-8-10-14)12-18(26)31-23(19)16-11-17(25(3,4)29)30-24(16)20/h6-10,12-13,17,28-29H,5,11H2,1-4H3 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one 422.47 21579161 CHEMBL451991 BXGC0001926 Cycloneomammein C22H28O6 YVCSPVUIXKMOLW-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C(O)=C3CC(OC3=C12)C(C)(C)O InChI=1S/C22H28O6/c1-6-8-12-9-15(23)28-21-16(12)20-13(10-14(27-20)22(4,5)26)19(25)17(21)18(24)11(3)7-2/h9,11,14,25-26H,6-8,10H2,1-5H3 4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylbutanoyl)-9-propyl-2H,3H,7H-furo[2,3-f]chromen-7-one 388.45 90472430 BXGC0001927 MAB 4 C22H28O6 KTJYLXIAFCVVBF-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C3CC(OC3=C(C(=O)C(C)CC)C(O)=C12)C(C)(C)O InChI=1S/C22H28O6/c1-6-8-12-9-15(23)28-20-13-10-14(22(4,5)26)27-21(13)17(19(25)16(12)20)18(24)11(3)7-2/h9,11,14,25-26H,6-8,10H2,1-5H3 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-propyl-2H,8H,9H-furo[2,3-h]chromen-2-one 388.45 131751071 BXGC0001928 2,3-Dihydro-7-methoxy-2-(3-methoxy-4,5-methylenedioxyphenyl)-3-methyl-5-(1-propenyl)benzofuran C21H22O5 UIWUAELYQAENKN-WAYWQWQTSA-N COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C2OCOC2=C1 InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3/b6-5- 4-methoxy-6-{7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}-2H-1,3-benzodioxole 354.4 131751072 BXGC0001929 (R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan C17H18O5 NUNFZNIXYWTZMW-UHFFFAOYSA-N COC1=C(O)C(OC)=C(C=C1)C1COC2=CC(O)=CC=C2C1 InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3 3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol 302.32 4484949 CHEMBL478971 BXGC0001930 Sayanedin C17H14O5 JSDXTLJPMLRQOB-UHFFFAOYSA-N COC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C(OC)=C1 InChI=1S/C17H14O5/c1-20-11-4-5-12-15(8-11)22-9-13(17(12)19)10-3-6-14(18)16(7-10)21-2/h3-9,18H,1-2H3 3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one 298.29 442820 BXGC0001931 5,6-Dimethoxyflavone C17H14O4 GHLJEZSMMHWXTR-UHFFFAOYSA-N COC1=C(OC)C2=C(OC(=CC2=O)C2=CC=CC=C2)C=C1 InChI=1S/C17H14O4/c1-19-14-9-8-13-16(17(14)20-2)12(18)10-15(21-13)11-6-4-3-5-7-11/h3-10H,1-2H3 5,6-dimethoxy-2-phenyl-4H-chromen-4-one 282.29 14349486 BXGC0001932 Trigraecum C16H12O4 BJBKXYIIWYIZCX-UHFFFAOYSA-N COC1=C(O)C=C2OC(=CC(=O)C2=C1)C1=CC=CC=C1 InChI=1S/C16H12O4/c1-19-16-7-11-12(17)8-14(10-5-3-2-4-6-10)20-15(11)9-13(16)18/h2-9,18H,1H3 7-hydroxy-6-methoxy-2-phenyl-4H-chromen-4-one 268.26 14376438 BXGC0001933 Isocarlinoside C26H28O15 WYYFCTVKFALPQV-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C(C2OCC(O)C(O)C2O)=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one 580.49 73802481 BXGC0001934 Isoschaftoside C26H28O14 OVMFOVNOXASTPA-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OCC(O)C(O)C2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one 564.49 13644660 BXGC0001935 1,5-Dihydroxyxanthone C13H8O4 APIPFXZYOMIJQG-UHFFFAOYSA-N OC1=CC=CC2=C1OC1=CC=CC(O)=C1C2=O InChI=1S/C13H8O4/c14-8-4-2-6-10-11(8)12(16)7-3-1-5-9(15)13(7)17-10/h1-6,14-15H 1,5-dihydroxy-9H-xanthen-9-one 228.2 5480299 50155419 CHEMBL185686 BXGC0001936 Euxanthone C13H8O4 KDXFPEKLLFWHMN-UHFFFAOYSA-N OC1=CC2=C(OC3=CC=CC(O)=C3C2=O)C=C1 InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H 1,7-dihydroxy-9H-xanthen-9-one 228.2 5281631 CHEMBL389166 BXGC0001937 Dillapiol C12H14O4 LIKYNOPXHGPMIH-UHFFFAOYSA-N COC1=C(OC)C(CC=C)=CC2=C1OCO2 InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3 4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole 222.24 10231 50242106 CHEMBL470874 BXGC0001938 2-Hydroxy-6,7-dimethoxybenzoxazole C9H9NO4 FODHHOASVRMOPW-UHFFFAOYSA-N COC1=CC=C2NC(=O)OC2=C1OC InChI=1S/C9H9NO4/c1-12-6-4-3-5-7(8(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11) 6,7-dimethoxy-2,3-dihydro-1,3-benzoxazol-2-one 195.17 10987158 BXGC0001939 Betagarin C18H16O6 IHPVFYLOGNNZLA-UHFFFAOYSA-N COC1=CC=CC=C1C1CC(=O)C2=C(OC)C3=C(OCO3)C=C2O1 InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3 2-methoxy-11-(2-methoxyphenyl)-4,6,10-trioxatricyclo[7.4.0.03,?]trideca-1,3(7),8-trien-13-one 328.32 3482905 BXGC0001940 Daphnetin C9H6O4 ATEFPOUAMCWAQS-UHFFFAOYSA-N OC1=C(O)C2=C(C=CC(=O)O2)C=C1 InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H 7,8-dihydroxy-2H-chromen-2-one 178.14 5280569 50206006 CHEMBL244948 BXGC0001941 8-Methoxygravelliferone C20H24O4 YQFOLGLNDZRLBW-UHFFFAOYSA-N COC1=C(O)C(CC=C(C)C)=CC2=C1OC(=O)C(=C2)C(C)(C)C=C InChI=1S/C20H24O4/c1-7-20(4,5)15-11-14-10-13(9-8-12(2)3)16(21)18(23-6)17(14)24-19(15)22/h7-8,10-11,21H,1,9H2,2-6H3 7-hydroxy-8-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one 328.4 131751073 BXGC0001942 Gravelliferone C19H22O3 HEPYYVMIJBDNIM-UHFFFAOYSA-N CC(C)=CCC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1O InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3 7-hydroxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one 298.38 14133589 BXGC0001943 3-(1,1-Dimethyl-2-propenyl)-8-(3-methyl-2-butenyl)xanthyletin C24H28O3 PIOKBHKPGZHPHS-UHFFFAOYSA-N CC(C)=CCC1=C2OC(=O)C(=CC2=CC2=C1OC(C)(C)C=C2)C(C)(C)C=C InChI=1S/C24H28O3/c1-8-23(4,5)19-14-17-13-16-11-12-24(6,7)27-21(16)18(10-9-15(2)3)20(17)26-22(19)25/h8-9,11-14H,1,10H2,2-7H3 8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one 364.48 14604074 BXGC0001944 3-(1,1-Dimethylallyl)herniarin C15H16O3 BTXKAWICQLJRID-UHFFFAOYSA-N COC1=CC2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3 7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one 244.29 182622 BXGC0001945 Torvonin A C39H64O12 DRHJMJVSLJEJHE-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(40)25-13-21(8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3 2-[(4,5-dihydroxy-6-methyl-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-19'-oloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 724.92 131751074 BXGC0001946 Capsianside B C76H124O33 PRLBTECIKSGMOX-ROYULSNYSA-N C[C@@H]1O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(\C)=C\[C@H](O)C\C(C)=C\CC\C(C)=C\CC[C@](C InChI=1S/C76H124O33/c1-13-75(11,108-73-62(93)57(88)53(84)47(33-78)102-73)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-65-50(81)43(9)100-70(63(65)94)98-36-49-55(86)58(89)61(92)72(104-49)106-66-51(82)44(10)99-69(64(66)95)97-35-41(7)25-17-23-37(3)2 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methox 1565.78 BXGC0001947 Isomorellic acid C33H36O8 COVMVPHACFXMAX-YVLHZVERSA-N CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C(O)=O)OC5(C)C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10- (2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,1?.02,1?.0?,13.0?,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid 560.63 9915833 BXGC0001948 Aurantiumal C21H22O5 JBBNVKWFZYFPIG-VGOFMYFVSA-N C\C(CCC(C)(C)C=O)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2 InChI=1S/C21H22O5/c1-14(6-9-21(2,3)13-22)7-10-25-20-15-4-5-19(23)26-18(15)12-17-16(20)8-11-24-17/h4-5,7-8,11-13H,6,9-10H2,1-3H3/b14-7+ (5E)-2,2,5-trimethyl-7-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)hept-5-enal 354.4 122201415 BXGC0001949 Capsianoside IV C32H52O13 JZULENLOKOXFRW-MZKRGWHTSA-N C\C(CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C32H52O13/c1-6-32(5,15-9-13-19(3)11-7-10-18(2)12-8-14-20(4)29(40)41)45-31-28(26(38)24(36)22(17-34)43-31)44-30-27(39)25(37)23(35)21(16-33)42-30/h6,10,13-14,21-28,30-31,33-39H,1,7-9,11-12,15-17H2,2-5H3,(H,40,41)/b18-10+,19-13+,20-14+ (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid 644.75 131751076 BXGC0001950 Capsianoside I C32H52O14 ISQUNAAALVXWGI-DFTZOVBQSA-N C\C(CC\C=C(/C)CC(O)\C=C(/C)C(O)=O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C32H52O14/c1-6-32(5,12-8-11-17(2)9-7-10-18(3)13-20(35)14-19(4)29(41)42)46-31-28(26(39)24(37)22(16-34)44-31)45-30-27(40)25(38)23(36)21(15-33)43-30/h6,10-11,14,20-28,30-31,33-40H,1,7-9,12-13,15-16H2,2-5H3,(H,41,42)/b17-11+,18-10+,19-14+ (2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid 660.75 14610541 BXGC0001951 Capsianoside V C26H42O10 XQQKZIVFXGPJHN-KMRBWUSPSA-N C\C(CC(O)\C=C(/C)C(O)=O)=C/CC\C(CO)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C26H42O10/c1-5-26(4,36-25-23(32)22(31)21(30)20(15-28)35-25)11-7-10-18(14-27)9-6-8-16(2)12-19(29)13-17(3)24(33)34/h5,8,10,13,19-23,25,27-32H,1,6-7,9,11-12,14-15H2,2-4H3,(H,33,34)/b16-8+,17-13+,18-10- (2E,6E,10Z)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoic acid 514.61 14610543 BXGC0001952 Capsianoside D C82H134O38 BHQXDVVPOFDEHV-IPOZBHLPSA-N C[C@@H]1O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(\C)=C\[C@H](O)C\C(C)=C\CC\C(C)=C\CC[C@](C InChI=1S/C82H134O38/c1-13-81(11,119-79-71(62(98)56(92)49(34-85)112-79)117-76-64(100)59(95)54(90)47(32-83)110-76)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)70(53(89)45(10)108-74)116-78-66(102)61(97)58(94)51(114-78)37-107-75-67(103)69(52(88) 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methox 1727.92 BXGC0001953 Capsianoside F C82H134O37 XIQPUQZGYSYODK-BEVCFCNGSA-N C[C@@H]1O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(\C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@ InChI=1S/C82H134O37/c1-13-81(11,118-79-71(62(97)56(91)49(35-85)111-79)116-76-64(99)59(94)54(89)47(33-83)109-76)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)70(53(88)46(10)107-74)115-78-66(101)61(96)58(93)51(113-78)38-106-75-67(102)69(52(87)4 2-({6-[(2-{[(2Z,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methox 1711.92 14610540 BXGC0001954 trans-p-Methoxycinnamic acid C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-N COC1=CC=C(\C=C\C(O)=O)C=C1 InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ (2E)-3-(4-methoxyphenyl)prop-2-enoic acid 178.18 699414 K3Z 50146453 CHEMBL95770 BXGC0001955 11-Methoxyyangonin C16H16O5 GBJRDULCMRSYSL-XQRVVYSFSA-N COC1=CC(=O)OC(\C=C/C2=CC(OC)=C(OC)C=C2)=C1 InChI=1S/C16H16O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-10H,1-3H3/b6-4- 6-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-2H-pyran-2-one 288.3 24796468 BXGC0001956 Heliocide H3 C25H30O5 YCZAHJSVHOSXPX-UHFFFAOYSA-N CC(C)C1=C2C(=O)C3(C)CC(CCC=C(C)C)=CCC3C(=O)C2=C(C=O)C(O)=C1O InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-17-22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(30)25(17,5)11-15/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3 2,3-dihydroxy-10a-methyl-6-(4-methylpent-3-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde 410.5 550597 BXGC0001957 Helipyrone C17H20O6 BYRZLWJKTOLLBX-UHFFFAOYSA-N CCC1=C(C)C(O)=C(CC2=C(O)C(C)=C(CC)OC2=O)C(=O)O1 InChI=1S/C17H20O6/c1-5-12-8(3)14(18)10(16(20)22-12)7-11-15(19)9(4)13(6-2)23-17(11)21/h18-19H,5-7H2,1-4H3 6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-4-hydroxy-5-methyl-2H-pyran-2-one 320.34 54709865 CHEMBL225422 BXGC0001958 (E,E)-Boviquinone 3 C21H28O4 ADRVEZVEKSCRHP-XGGJEREUSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(=O)C=C(O)C1=O InChI=1S/C21H28O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-20(24)18(22)13-19(23)21(17)25/h7,9,11,13,22,25H,5-6,8,10,12H2,1-4H3/b15-9+,16-11+ 2,5-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione 344.44 15379534 50078879 CHEMBL3416168 BXGC0001959 Hemigossypolone C15H14O5 CERPPXZGSNEVMI-UHFFFAOYSA-N CC(C)C1=C2C(=O)C(C)=CC(=O)C2=C(C=O)C(O)=C1O InChI=1S/C15H14O5/c1-6(2)10-12-11(8(5-16)14(19)15(10)20)9(17)4-7(3)13(12)18/h4-6,19-20H,1-3H3 2,3-dihydroxy-6-methyl-5,8-dioxo-4-(propan-2-yl)-5,8-dihydronaphthalene-1-carbaldehyde 274.27 182249 CHEMBL1988313 BXGC0001960 Heraclenol C16H16O6 FOINLJRVEBYARJ-UHFFFAOYSA-N CC(C)(O)C(O)COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3 9-(2,3-dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one 304.29 328236 50361380 CHEMBL454062 BXGC0001961 Tambulin C18H16O7 KAPZSMYEZDLAFB-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2O InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-15(21)14(20)13-11(19)8-12(23-2)17(24-3)18(13)25-16/h4-8,19,21H,1-3H3 3,5-dihydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 344.32 5281700 CHEMBL478811 BXGC0001962 Hesperetin C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 302.28 72281 DB01094 6JP 23418 CHEMBL399121 BXGC0001963 Hesperetin 7-glucoside C22H24O11 ADSYMQORONDIDD-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 464.42 20111686 BXGC0001964 Hesperetin 7-neohesperidoside C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 610.56 232990 CHEMBL4297019 BXGC0001965 Hesperidin C28H34O15 QUQPHWDTPGMPEX-QJBIFVCTSA-N COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 610.56 10621 DB04703 61776 CHEMBL449317 BXGC0001966 Heterotropan C24H32O6 WCERJEZPIONOJU-HFSFOFKDSA-N COC1=CC(OC)=C(C=C1OC)[C@H]1[C@H](C)[C@H](C)[C@H]1C1=CC(OC)=C(OC)C=C1OC InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14+,23-,24+ 1-[(1S,2R,3S,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene 416.51 13846426 BXGC0001967 1,26-Dicaffeoylhexacosanediol C44H66O8 MRSDYZWGUXOJBW-WWQQVGJXSA-N OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C44H66O8/c45-39-29-25-37(35-41(39)47)27-31-43(49)51-33-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-34-52-44(50)32-28-38-26-30-40(46)42(48)36-38/h25-32,35-36,45-48H,1-24,33-34H2/b31-27+,32-28+ 26-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}hexacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 722.99 131751079 BXGC0001968 1,26-Hexacosanediol diferulate C46H70O8 CWBAUBYZOXBMBF-BNRZXNFUSA-N COC1=C(O)C=CC(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C46H70O8/c1-51-43-37-39(27-31-41(43)47)29-33-45(49)53-35-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(50)34-30-40-28-32-42(48)44(38-40)52-2/h27-34,37-38,47-48H,3-26,35-36H2,1-2H3/b33-29+,34-30+ 26-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 751.04 129681811 BXGC0001969 Methyl trans-p-methoxycinnamate C11H12O3 VEZIKIAGFYZTCI-VMPITWQZSA-N COC(=O)\C=C\C1=CC=C(OC)C=C1 InChI=1S/C11H12O3/c1-13-10-6-3-9(4-7-10)5-8-11(12)14-2/h3-8H,1-2H3/b8-5+ methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate 192.21 641297 BXGC0001970 11-Methoxynoryangonin C15H14O5 YHVDGZPFCGLBOW-HYXAFXHYSA-N COC1=CC(=O)OC(\C=C/C2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C15H14O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-13(16)14(7-10)19-2/h3-9,16H,1-2H3/b5-3- 6-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-methoxy-2H-pyran-2-one 274.27 131751080 BXGC0001971 Myrigalone E C18H20O4 ACLIVQJKNNTVHO-UHFFFAOYSA-N COC1=CC(OC)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C InChI=1S/C18H20O4/c1-12-15(21-2)11-16(22-3)17(18(12)20)14(19)10-9-13-7-5-4-6-8-13/h4-8,11,20H,9-10H2,1-3H3 1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylpropan-1-one 300.35 15747330 BXGC0001972 13alpha-Hydroxydolineone C19H12O7 HLEAVDSSZUIWQI-UHFFFAOYSA-N OC12C(COC3=CC4=C(OCO4)C=C13)OC1=C(C=C3C=COC3=C1)C2=O InChI=1S/C19H12O7/c20-18-10-3-9-1-2-22-12(9)5-13(10)26-17-7-23-14-6-16-15(24-8-25-16)4-11(14)19(17,18)21/h1-6,17,21H,7-8H2 1-hydroxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,1?.0?,?.01?,23.01?,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one 352.29 13885696 BXGC0001973 (S)-Pterosin A C15H20O3 BDZJLPDYMKPKGC-UHFFFAOYSA-N CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCO InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3 6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one 248.32 5320779 BXGC0001974 Pteroside A C21H30O8 UTBLUTBCAVVCIO-UHFFFAOYSA-N CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C21H30O8/c1-10-6-12-7-21(3,9-23)19(27)15(12)11(2)13(10)4-5-28-20-18(26)17(25)16(24)14(8-22)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3 2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one 410.46 12314744 BXGC0001975 (R)-Pterosin B C14H18O2 SJNCSXMTBXDZQA-UHFFFAOYSA-N CC1CC2=C(C1=O)C(C)=C(CCO)C(C)=C2 InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3 6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one 218.29 5320780 CHEMBL3527498 BXGC0001976 Pteroside B C20H28O7 UQYNGSPDPASNLN-UHFFFAOYSA-N CC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2 InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3 2,5,7-trimethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one 380.43 73981715 BXGC0001977 Pterosin O C15H20O2 YGMHYALYIOLFQS-UHFFFAOYSA-N COCCC1=C(C)C2=C(CC(C)C2=O)C=C1C InChI=1S/C15H20O2/c1-9-7-12-8-10(2)15(16)14(12)11(3)13(9)5-6-17-4/h7,10H,5-6,8H2,1-4H3 6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one 232.32 53462368 BXGC0001978 Ethyl trans-p-methoxycinnamate C12H14O3 DHNGCHLFKUPGPX-RMKNXTFCSA-N CCOC(=O)\C=C\C1=CC=C(OC)C=C1 InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+ ethyl (2E)-3-(4-methoxyphenyl)prop-2-enoate 206.24 5281783 CHEMBL95956 BXGC0001979 (10S,11S)-Pterosin C C14H18O3 QQPCNRKHGFIVLH-UHFFFAOYSA-N CC1C(O)C2=C(C1=O)C(C)=C(CCO)C(C)=C2 InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3 3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one 234.29 5320782 BXGC0001980 Acetylpterosin C C16H20O4 KBPAOKSMUDDOIN-UHFFFAOYSA-N CC1C(O)C2=C(C1=O)C(C)=C(CCOC(C)=O)C(C)=C2 InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl acetate 276.33 5316039 BXGC0001981 (-)-trans-3,4-Dihydro-4,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one C10H10O4 STSOHAOGZMLWFR-UHFFFAOYSA-N CC1OC(=O)C2=C(C=CC=C2O)C1O InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3 4,8-dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one 194.18 169539 CHEMBL3985330 BXGC0001982 3-(2,3-Dihydroxyphenyl)-2-propenoic acid C9H8O4 SIUKXCMDYPYCLH-UHFFFAOYSA-N OC(=O)C=CC1=C(O)C(O)=CC=C1 InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12) 3-(2,3-dihydroxyphenyl)prop-2-enoic acid 180.16 193669 BXGC0001983 Isoferulic acid C10H10O4 QURCVMIEKCOAJU-HWKANZROSA-N COC1=C(O)C=C(\C=C\C(O)=O)C=C1 InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid 194.18 736186 DB07109 4FE 50241245 CHEMBL233295 BXGC0001984 11-Hydroxy-12-methoxydihydrokawain C15H18O5 QQLVNWDQIUZGJM-UHFFFAOYSA-N COC1=CC(=O)OC(CCC2=CC(O)=C(OC)C=C2)C1 InChI=1S/C15H18O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-14(19-2)13(16)7-10/h4,6-7,9,11,16H,3,5,8H2,1-2H3 6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one 278.3 586508 BXGC0001985 11,12-Dimethoxydihydrokawain C16H20O5 HEURTYMJWQPWNN-UHFFFAOYSA-N COC1=CC(=O)OC(CCC2=CC(OC)=C(OC)C=C2)C1 InChI=1S/C16H20O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h5,7-8,10,12H,4,6,9H2,1-3H3 6-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one 292.33 592220 BXGC0001986 2-(6-Hydroxy-2-methoxy-3,4-methylenedioxyphenyl)benzofuran C16H12O5 ACHFSGOIKJNVJV-UHFFFAOYSA-N COC1=C(C2=CC3=CC=CC=C3O2)C(O)=CC2=C1OCO2 InChI=1S/C16H12O5/c1-18-16-14(10(17)7-13-15(16)20-8-19-13)12-6-9-4-2-3-5-11(9)21-12/h2-7,17H,8H2,1H3 6-(1-benzofuran-2-yl)-7-methoxy-2H-1,3-benzodioxol-5-ol 284.26 10891372 CHEMBL274615 BXGC0001987 8-Hydroxy-2-methoxy-6-methyl-1,4-naphthoquinone C12H10O4 KDBWUCIHUALFON-UHFFFAOYSA-N COC1=CC(=O)C2=C(C(O)=CC(C)=C2)C1=O InChI=1S/C12H10O4/c1-6-3-7-8(13)5-10(16-2)12(15)11(7)9(14)4-6/h3-5,14H,1-2H3 8-hydroxy-2-methoxy-6-methyl-1,4-dihydronaphthalene-1,4-dione 218.21 5276616 CHEMBL449429 BXGC0001988 4-Acetyl-2-prenylphenol C13H16O2 QJAPFSSVKIZTMR-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(=C1)C(C)=O InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3 1-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one 204.26 442916 CHEMBL500601 BXGC0001989 6alpha-Hydroxyphaseollin C20H18O5 KVUZVBGGLCNPQI-UHFFFAOYSA-N CC1(C)OC2=CC3=C(OC4C5=C(OCC34O)C=C(O)C=C5)C=C2C=C1 InChI=1S/C20H18O5/c1-19(2)6-5-11-7-17-14(9-15(11)25-19)20(22)10-23-16-8-12(21)3-4-13(16)18(20)24-17/h3-9,18,21-22H,10H2,1-2H3 6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.02,11.0?,?.01?,1?]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol 338.35 131751081 BXGC0001990 Demethoxyegonol C18H16O4 YQEPMZLWYOAQNI-UHFFFAOYSA-N OCCCC1=CC2=C(OC(=C2)C2=CC3=C(OCO3)C=C2)C=C1 InChI=1S/C18H16O4/c19-7-1-2-12-3-5-15-14(8-12)10-17(22-15)13-4-6-16-18(9-13)21-11-20-16/h3-6,8-10,19H,1-2,7,11H2 3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol 296.32 10402297 CHEMBL470982 BXGC0001991 Juglone C10H6O3 KQPYUDDGWXQXHS-UHFFFAOYSA-N OC1=CC=CC2=C1C(=O)C=CC2=O InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H 5-hydroxy-1,4-dihydronaphthalene-1,4-dione 174.15 3806 JUG 24777 CHEMBL43612 BXGC0001992 (+)-12a-Hydroxypachyrrhizone C20H14O8 DDGYXSWHWAQNRQ-UHFFFAOYSA-N COC1=C2OC=CC2=CC2=C1OC1COC3=CC4=C(OCO4)C=C3C1(O)C2=O InChI=1S/C20H14O8/c1-23-18-16-9(2-3-24-16)4-10-17(18)28-15-7-25-12-6-14-13(26-8-27-14)5-11(12)20(15,22)19(10)21/h2-6,15,22H,7-8H2,1H3 1-hydroxy-16-methoxy-5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,1?.0?,?.01?,23.01?,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one 382.32 5318311 BXGC0001993 beta-Hydrojuglone C10H8O3 VYTBDSUNRJYVHL-UHFFFAOYSA-N OC1=CC=CC2=C1C(=O)CCC2=O InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,12H,4-5H2 5-hydroxy-1,2,3,4-tetrahydronaphthalene-1,4-dione 176.17 237108 BXGC0001994 Hyperin C21H20O12 OVSQVDMCBVZWGM-DTGCRPNFSA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 464.38 5281643 CHEMBL251254 BXGC0001995 Maltol C6H6O3 XPCTZQVDEJYUGT-UHFFFAOYSA-N CC1=C(O)C(=O)C=CO1 InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 3-hydroxy-2-methyl-4H-pyran-4-one 126.11 8369 50227434 CHEMBL31422 BXGC0001996 Malvidin C17H15O7 KZMACGJDUUWFCH-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1?f?-chromen-1-ylium chloride 331.3 159287 CHEMBL255753 BXGC0001997 Malvidin 3-glucoside C23H25O12 PXUQTDZNOHRWLI-OXUVVOBNSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 493.44 443652 CHEMBL403236 BXGC0001998 Mammea A/AB C25H26O5 YALRCXHVQYBSJC-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O InChI=1S/C25H26O5/c1-5-15(4)22(27)21-23(28)17(12-11-14(2)3)25-20(24(21)29)18(13-19(26)30-25)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylbutanoyl)-4-phenyl-2H-chromen-2-one 406.47 6483317 CHEMBL194782 BXGC0001999 Mammea A/BA C25H26O5 SBHOAZQBEGVQLJ-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C1=CC=CC=C1 InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)21-18(16-8-6-5-7-9-16)13-20(27)30-25(21)22(24(17)29)19(26)12-15(3)4/h5-10,13,15,28-29H,11-12H2,1-4H3 5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-4-phenyl-2H-chromen-2-one 406.47 5748555 50330762 CHEMBL511810 BXGC0002000 Mammea A/BB C25H26O5 ZZRRSYITGMMRPP-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C1=CC=CC=C1 InChI=1S/C25H26O5/c1-5-15(4)22(27)21-24(29)17(12-11-14(2)3)23(28)20-18(13-19(26)30-25(20)21)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3 5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-4-phenyl-2H-chromen-2-one 406.47 11750116 CHEMBL511832 BXGC0002001 Isomammein C22H28O5 VXFHCMCZMKQIMR-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C(CC=C(C)C)C(O)=C(C(=O)CC(C)C)C(O)=C12 InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-15(9-8-12(2)3)20(25)19(21(26)18(14)22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one 372.45 5748528 CHEMBL1689181 BXGC0002002 Mammea B/AB C22H28O5 PQMOXTJVIYEOQL-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C(CC=C(C)C)C(O)=C(C(=O)C(C)CC)C(O)=C12 InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-15(10-9-12(3)4)20(25)18(21(26)17(14)22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylbutanoyl)-4-propyl-2H-chromen-2-one 372.45 71436830 BXGC0002003 Mammea B/BA C22H28O5 LYJWLIYDNZREPC-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-18(14)20(25)15(9-8-12(2)3)21(26)19(22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3 5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-4-propyl-2H-chromen-2-one 372.45 5489487 CHEMBL1689183 BXGC0002004 Normammein C21H26O5 KXLBWJRELYDBOS-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2CCC InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-17(13)19(24)14(10-9-12(3)4)20(25)18(21)15(22)8-6-2/h9,11,24-25H,5-8,10H2,1-4H3 8-butanoyl-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4-propyl-2H-chromen-2-one 358.43 71438014 BXGC0002005 Mammeigin C25H24O5 VSDJRZADBKXDHP-UHFFFAOYSA-N CC(C)CC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3 5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenyl-2H,8H-pyrano[2,3-f]chromen-2-one 404.46 5319255 CHEMBL195013 BXGC0002006 Marmesin C14H14O4 FWYSBEAFFPBAQU-UHFFFAOYSA-N CC(C)(O)C1CC2=CC3=C(OC(=O)C=C3)C=C2O1 InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3 2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 246.26 604512 CHEMBL4128429 BXGC0002007 (R)-Marmin C19H24O5 QYYKWTUUCOTGNS-JLHYYAGUSA-N C\C(CCC(O)C(C)(C)O)=C/COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+ 7-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one 332.39 5964600 BXGC0002008 Cyanidin 3-sophoroside C27H31O16 SXYMMDGPXYVCER-UHFFFAOYSA-O OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 611.53 14779569 BXGC0002009 Citrusal C15H16O4 VCYVDHAWDPDCKW-UHFFFAOYSA-N COC1=C(CC(C)(C)C=O)C2=C(C=CC(=O)O2)C=C1 InChI=1S/C15H16O4/c1-15(2,9-16)8-11-12(18-3)6-4-10-5-7-13(17)19-14(10)11/h4-7,9H,8H2,1-3H3 3-(7-methoxy-2-oxo-2H-chromen-8-yl)-2,2-dimethylpropanal 260.29 5319433 BXGC0002010 Dracunculin C11H8O5 GHIKZCCKJTXOGO-UHFFFAOYSA-N COC1=C2OCOC2=C2OC(=O)C=CC2=C1 InChI=1S/C11H8O5/c1-13-7-4-6-2-3-8(12)16-9(6)11-10(7)14-5-15-11/h2-4H,5H2,1H3 4-methoxy-2H,8H-[1,3]dioxolo[4,5-h]chromen-8-one 220.18 5319474 BXGC0002011 Isoeugenol C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N COC1=CC(\C=C\C)=CC=C1O InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol 164.2 853433 EUG CHEMBL193598 BXGC0002012 (Z)-Isoeugenol C10H12O2 BJIOGJUNALELMI-ARJAWSKDSA-N [H]\C(C)=C(/[H])C1=CC(OC)=C(O)C=C1 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3- 2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenol 164.2 1549041 50410487 CHEMBL445206 BXGC0002013 6-[(3,4-Methylenedioxy)phenyl]-3,3-dimethyl-1-hexene C15H20O2 IHMNTQCUAJQGEX-UHFFFAOYSA-N CC(C)(CCCC1=CC2=C(OCO2)C=C1)C=C InChI=1S/C15H20O2/c1-4-15(2,3)9-5-6-12-7-8-13-14(10-12)17-11-16-13/h4,7-8,10H,1,5-6,9,11H2,2-3H3 5-(4,4-dimethylhex-5-en-1-yl)-2H-1,3-benzodioxole 232.32 71361317 BXGC0002014 Dihydromethysticin C15H16O5 RSIWXFIBHXYNFM-UHFFFAOYSA-N COC1=CC(=O)OC(CCC2=CC3=C(OCO3)C=C2)C1 InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3 6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one 276.28 229852 CHEMBL1510786 BXGC0002015 Moracin B C16H14O5 GOUSNRMGQRTROZ-UHFFFAOYSA-N COC1=CC(=CC(O)=C1)C1=CC2=CC(O)=C(OC)C=C2O1 InChI=1S/C16H14O5/c1-19-12-4-9(3-11(17)7-12)14-6-10-5-13(18)16(20-2)8-15(10)21-14/h3-8,17-18H,1-2H3 2-(3-hydroxy-5-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol 286.28 5319887 CHEMBL3397310 BXGC0002016 Morellin C33H36O7 COQAPWLZSHQTKA-ZDLGFXPLSA-N CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C=O)OC5(C)C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10- (2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,1?.02,1?.0?,13.0?,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enal 544.63 21348143 BXGC0002017 Moreollin C35H42O8 IKFKEJSONUWRCD-UNOMPAQXSA-N CCOC1C2CC3C(C)(C)OC(C\C=C(\C)C=O)(C2=O)C32OC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(O)=C3C(=O)C12 InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12- (2Z)-4-[16-ethoxy-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,1?.02,1?.0?,13.0?,11]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enal 590.7 44889973 BXGC0002018 Morin C15H10O7 YXOLAZRVSSWPPT-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one 302.24 5281670 MRI 26658 CHEMBL28626 BXGC0002019 Mulberranol C25H26O7 FMKONXHUEWRDEL-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=C(C(O)=C3CC(OC3=C2)C(C)(C)O)C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C25H26O7/c1-12(2)5-7-15-22(28)21-19(32-24(15)14-8-6-13(26)9-17(14)27)11-18-16(23(21)29)10-20(31-18)25(3,4)30/h5-6,8-9,11,20,26-27,29-30H,7,10H2,1-4H3 7-(2,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-en-1-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one 438.47 71438979 BXGC0002020 Myricanol C21H26O5 SBGBAZQAEOWGFT-UHFFFAOYSA-N COC1=C(O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1 InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3 16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol 358.43 5319978 BXGC0002021 5-Deoxymyricanone C21H24O4 UCIYWYZLILBGOL-UHFFFAOYSA-N COC1=CC2=CC(=C1OC)C1=C(O)C=CC(CCC(=O)CCCC2)=C1 InChI=1S/C21H24O4/c1-24-20-13-15-5-3-4-6-16(22)9-7-14-8-10-19(23)17(11-14)18(12-15)21(20)25-2/h8,10-13,23H,3-7,9H2,1-2H3 3-hydroxy-16,17-dimethoxytricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one 340.41 21637794 BXGC0002022 3-Methoxy-4,5-methylenedioxybenzoic acid C9H8O5 AOHAPDDBNAPPIN-UHFFFAOYSA-N COC1=C2OCOC2=CC(=C1)C(O)=O InChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11) 7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid 196.16 607309 BXGC0002023 Heneicosanoic acid C21H42O2 CKDDRHZIAZRDBW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23) henicosanoic acid 326.56 16898 CHEMBL1172909 BXGC0002024 [6]-Paradol C17H26O3 CZNLTCTYLMYLHL-UHFFFAOYSA-N CCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)decan-3-one 278.39 94378 CHEMBL2071440 BXGC0002025 Patuletin C16H12O8 JMIFIYIEXODVTO-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4H-chromen-4-one 332.26 5281678 84976 CHEMBL465155 BXGC0002026 2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-1-benzopyran-4-one C16H12O7 QWUHUBDKQQPMQG-UHFFFAOYSA-N COC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one 316.26 31161 50412283 CHEMBL476314 BXGC0002027 Pedaliin C22H22O12 WLDSVYQTJXGHOT-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 478.4 73981696 BXGC0002028 Pelargonidin 3-glucoside C21H21O10 ABVCUBUIXWJYSE-UHFFFAOYSA-O OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 433.39 12302249 BXGC0002029 Taxifolin C15H12O7 CXQWRCVTCMQVQX-LSDHHAIUSA-N O[C@@H]1[C@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C(O)=C1 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 304.25 439533 DQH CHEMBL66 BXGC0002030 Thymusin C17H14O7 DAUMHRNXYGHXIC-UHFFFAOYSA-N COC1=C(O)C(O)=C2C(=O)C=C(OC2=C1OC)C1=CC=C(O)C=C1 InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3 5,6-dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4H-chromen-4-one 330.29 628895 50412277 CHEMBL478426 BXGC0002031 Nevadensin C18H16O7 KRFBMPVGAYGGJE-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2O InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 344.32 160921 84985 CHEMBL312073 BXGC0002032 Gardenin B C19H18O7 LXEVSYZNYDZSOB-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2O InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 358.34 96539 50060925 CHEMBL226512 BXGC0002033 Peonidin C16H13O6 XFDQJKDGGOEYPI-UHFFFAOYSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1?f?-chromen-1-ylium chloride 301.27 441773 CHEMBL1277324 BXGC0002034 Peonidin 3,5-diglucoside C28H33O16 IPVSUYLZIAYTOK-DPOJTEBASA-O COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1 InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1?f?-chromen-1-ylium 625.55 5488811 BXGC0002035 Petunidin C16H13O7 AFOLOMGWVXKIQL-UHFFFAOYSA-O COC1=CC(=CC(O)=C1O)C1=C(O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1?f?-chromen-1-ylium chloride 317.27 441774 P5M CHEMBL1275624 BXGC0002036 Petunin C28H33O17 KLRABYJGMPNMSA-UHFFFAOYSA-O COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2 InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1lambda4-chromen-1-ylium 641.55 75184857 BXGC0002037 Pinocembrin C15H12O4 URFCJEUYXNAHFI-UHFFFAOYSA-N OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one 256.26 238782 243060 CHEMBL70518 BXGC0002038 (+)-Pinoresinol C20H22O6 HGXBRUKMWQGOIE-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1OCC2C1COC2C1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3 4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol 358.39 234817 CHEMBL2252392 BXGC0002039 (2R,3S)-Piscidic acid C11H12O7 TUODPMGCCJSJRH-UHFFFAOYSA-N OC(C(O)=O)C(O)(CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17) 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid 256.21 120693 CHEMBL1474079 BXGC0002040 Aureusin C21H20O11 AMJCTDBATIKENQ-LNKIKWGQSA-N OCC1OC(OC2=CC(O)=C3C(=O)\C(OC3=C2)=C/C2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4+ (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one 448.38 BXGC0002041 Porson C22H26O6 VHBRVHUPCPJJMZ-UHFFFAOYSA-N COC1=C2C=C(CC(O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1 InChI=1S/C22H26O6/c1-26-19-9-8-13-10-15(19)16-12-14(20(25)22(28-3)21(16)27-2)6-4-5-7-17(23)18(24)11-13/h8-10,12,18,24-25H,4-7,11H2,1-3H3 8,15-dihydroxy-3,16,17-trimethoxytricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one 386.44 131751083 BXGC0002042 Prudomestin C17H14O7 HLSIOUXODPWHFI-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(OC)=C2O1 InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3 3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 330.29 10404353 CHEMBL478812 BXGC0002043 Acacetin C16H12O5 DANYIYRPLHHOCZ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one 284.26 5280442 23415 CHEMBL243664 BXGC0002044 Acacetin 7-rutinoside C28H32O14 YFVGIJBUXMQFOF-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3 5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 592.55 5480901 CHEMBL601333 BXGC0002045 Acerosin C18H16O8 BTMNGQCCCWTUQH-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one 360.31 177696 50046951 CHEMBL3314497 BXGC0002046 Cassiachromone C13H12O4 YMCXDPKFRCHLPK-UHFFFAOYSA-N CC(=O)CC1=CC(O)=CC2=C1C(=O)C=C(C)O2 InChI=1S/C13H12O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-6,15H,3H2,1-2H3 7-hydroxy-2-methyl-5-(2-oxopropyl)-4H-chromen-4-one 232.23 5319500 50244182 CHEMBL457049 BXGC0002047 Mammea E/BB C24H30O7 CIJFRPODNXMJFU-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C(CC)OC(C)=O InChI=1S/C24H30O7/c1-7-13(5)21(27)20-23(29)15(10-9-12(3)4)22(28)19-16(11-18(26)31-24(19)20)17(8-2)30-14(6)25/h9,11,13,17,28-29H,7-8,10H2,1-6H3 1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetate 430.49 50908588 CHEMBL1641856 BXGC0002048 Mammea E/BA C24H30O7 YOWZJSSQEMLPTC-UHFFFAOYSA-N CCC(OC(C)=O)C1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C InChI=1S/C24H30O7/c1-7-18(30-14(6)25)16-11-19(27)31-24-20(16)22(28)15(9-8-12(2)3)23(29)21(24)17(26)10-13(4)5/h8,11,13,18,28-29H,7,9-10H2,1-6H3 1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetate 430.49 11517592 BXGC0002049 6-Acetyl-2,2-dimethyl-2H-1-benzopyran C13H14O2 ZAJTXVHECZCXLH-UHFFFAOYSA-N CC(=O)C1=CC2=C(OC(C)(C)C=C2)C=C1 InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-one 202.25 177040 BXGC0002050 6-Hydroxymusizin 8-O-b-D-glucopyranoside C19H22O9 VJDBDVUFFPRHSF-UHFFFAOYSA-N CC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(O)C=C2C=C1C InChI=1S/C19H22O9/c1-7-3-9-4-10(22)5-11(14(9)16(24)13(7)8(2)21)27-19-18(26)17(25)15(23)12(6-20)28-19/h3-5,12,15,17-20,22-26H,6H2,1-2H3 1-(1,6-dihydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one 394.37 338716 BXGC0002051 Scoparone C11H10O4 GUAFOGOEJLSQBT-UHFFFAOYSA-N COC1=C(OC)C=C2C=CC(=O)OC2=C1 InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 6,7-dimethoxy-2H-chromen-2-one 206.2 8417 50361374 CHEMBL325864 BXGC0002052 Aesculetin C9H6O4 ILEDWLMCKZNDJK-UHFFFAOYSA-N OC1=C(O)C=C2C=CC(=O)OC2=C1 InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H 6,7-dihydroxy-2H-chromen-2-one 178.14 5281416 34571 CHEMBL244743 BXGC0002053 Aesculin C15H16O9 XHCADAYNFIFUHF-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 7-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 340.28 5351506 237203 CHEMBL359043 BXGC0002054 Cichoriin C15H16O9 WNBCMONIPIJTSB-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C3C=CC(=O)OC3=C2)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2 6-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 340.28 5088914 BXGC0002055 (-)-Epiafzelechin C15H14O5 RSYUFYQTACJFML-UKRRQHHQSA-N O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C=C1)C=C(O)C=C2O InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1 (2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 274.27 443639 50240892 CHEMBL159303 BXGC0002056 Afzelechin C15H14O5 RSYUFYQTACJFML-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2 2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 274.27 282014 CHEMBL1326092 BXGC0002057 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol C22H28O6 IQBXVNSNERBTIG-UHFFFAOYSA-N COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1 InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3 2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol 388.45 71437670 BXGC0002058 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol C21H24O6 RRMZKOOCNBRGQT-UHFFFAOYSA-N COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC2=C(OCO2)C=C1 InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propan-1-ol 372.41 10067873 BXGC0002059 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate C23H26O7 TXMPVOYUEWSAFV-UHFFFAOYSA-N COC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(C)=O)C1=CC2=C(OCO2)C=C1 InChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 414.45 131751084 BXGC0002060 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol C23H30O7 KKEKLEUWEJUCRA-UHFFFAOYSA-N COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3 2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol 418.48 10477119 BXGC0002061 Aloeemodin C15H10O5 YDQWDHRMZQUTBA-UHFFFAOYSA-N OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 1,8-dihydroxy-3-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione 270.24 10207 50085551 CHEMBL40275 BXGC0002062 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid C16H10O6 MHABMANUFPZXEB-UHFFFAOYSA-N CC1=C2C(=O)C3=C(C=CC=C3O)C(=O)C2=CC(O)=C1C(O)=O InChI=1S/C16H10O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h2-5,17-18H,1H3,(H,21,22) 3,8-dihydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid 298.25 14379528 CHEMBL235387 BXGC0002063 Alternariol C14H10O5 CEBXXEKPIIDJHL-UHFFFAOYSA-N CC1=CC(O)=CC2=C1C1=C(C(=O)O2)C(O)=CC(O)=C1 InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 3,7,9-trihydroxy-1-methyl-6H-benzo[c]chromen-6-one 258.23 5359485 CHEMBL519982 BXGC0002064 Amentoflavone C30H18O10 YUSWMAULDXZHPY-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H 8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 538.46 5281600 CHEMBL63354 BXGC0002065 Bilobetin C31H20O10 IWEIJEPIYMAGTH-UHFFFAOYSA-N COC1=C(C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3 8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 552.48 5315459 CHEMBL378188 BXGC0002066 Americanin A C18H16O6 NTXXGPYGMQQSML-UPHRSURJSA-N OCC1OC2=C(OC1C1=CC(O)=C(O)C=C1)C=CC(\C=C/C=O)=C2 InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1- (2Z)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal 328.32 131751085 BXGC0002067 trans-3,3',4',5,5',7-Hexahydroxyflavanone C15H12O8 KJXSIXMJHKAJOD-UHFFFAOYSA-N OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 320.25 5153580 BXGC0002068 Sitoindoside I C51H90O7 JCLYMCVRBRHEHI-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3 (6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate 815.26 13051622 BXGC0002069 Anethole C10H12O RUVINXPYWBROJD-ARJAWSKDSA-N COC1=CC=C(\C=C/C)C=C1 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3- 1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene 148.2 1549040 CHEMBL1468832 BXGC0002070 Feniculin C14H18O JGELFJUQMIUNOO-PLNGDYQASA-N C\C=C/C1=CC=C(OCC=C(C)C)C=C1 InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4- 1-[(3-methylbut-2-en-1-yl)oxy]-4-[(1Z)-prop-1-en-1-yl]benzene 202.29 91746961 BXGC0002071 Apigenin C15H10O5 KZNIFHPLKGYRTM-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 270.24 5280443 DB07352 AGI 7458 CHEMBL28 BXGC0002072 Sagequinone methide A C20H24O4 CYJLXXSGOZGYMC-UHFFFAOYSA-N CC(C)C1=CC2=CC3OC(=O)C4(CCCC(C)(C)C34)C2=C(O)C1=O InChI=1S/C20H24O4/c1-10(2)12-8-11-9-13-17-19(3,4)6-5-7-20(17,18(23)24-13)14(11)16(22)15(12)21/h8-10,13,17,22H,5-7H2,1-4H3 3-hydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.01,1?.02,?]hexadeca-2,5,7-triene-4,15-dione 328.4 74975865 BXGC0002073 4',5,7-Trimethylapigenin C18H16O5 ZXJJBDHPUHUUHD-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C=C(OC)C=C2O1 InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3 5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 312.32 79730 50420211 CHEMBL1087720 BXGC0002074 Apiin C26H28O14 NTDLXWMIWOECHG-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 564.49 5840046 BXGC0002075 Apiumetin C14H12O4 VIUKEEZPYOJNOJ-UHFFFAOYSA-N CC(=C)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2 InChI=1S/C14H12O4/c1-7(2)10-6-9-5-8-3-4-11(15)18-13(8)12(16)14(9)17-10/h3-5,10,16H,1,6H2,2H3 9-hydroxy-2-(prop-1-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 244.24 131752966 BXGC0002076 6,7-Dimethoxy-7-epirosmanol C22H30O6 MCHRWEBHSKWYBW-UHFFFAOYSA-N COC1C2=C(C(O)=C(O)C(=C2)C(C)C)C23CCCC(C)(C)C2C1(OC)OC3=O InChI=1S/C22H30O6/c1-11(2)12-10-13-14(16(24)15(12)23)21-9-7-8-20(3,4)18(21)22(27-6,17(13)26-5)28-19(21)25/h10-11,17-18,23-24H,7-9H2,1-6H3 3,4-dihydroxy-8,9-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.01,1?.02,?]hexadeca-2(7),3,5-trien-15-one 390.47 131751086 BXGC0002077 Archangelicin C24H26O7 RVGGCRQPGKFZDS-PVRNWPCDSA-N C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C(\C)=C/C InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8- 2-(9-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl)propan-2-yl (2Z)-2-methylbut-2-enoate 426.46 6450203 BXGC0002078 Archangelin C21H22O4 NETRCGJRLNZPCW-UHFFFAOYSA-N CC1=C(COC2=C3C=COC3=CC3=C2C=CC(=O)O3)CCC(C)(C)C1 InChI=1S/C21H22O4/c1-13-11-21(2,3)8-6-14(13)12-24-20-15-4-5-19(22)25-18(15)10-17-16(20)7-9-23-17/h4-5,7,9-10H,6,8,11-12H2,1-3H3 4-[(2,4,4-trimethylcyclohex-1-en-1-yl)methoxy]-7H-furo[3,2-g]chromen-7-one 338.4 177156 BXGC0002079 Aromadendrin C15H12O6 PADQINQHPQKXNL-LSDHHAIUSA-N O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 288.25 122850 50240348 CHEMBL9323 BXGC0002080 Artocarpesin C20H18O6 YWUVFGZTDLJVCR-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O InChI=1S/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-4,6-9,21-23,25H,5H2,1-2H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 354.35 399491 50358100 CHEMBL1915458 BXGC0002081 Artocarpin C26H28O6 KRGDFVQWQJIMEK-RMKNXTFCSA-N COC1=CC2=C(C(O)=C1\C=C\C(C)C)C(=O)C(CC=C(C)C)=C(O2)C1=C(O)C=C(O)C=C1 InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+ 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(1E)-3-methylbut-1-en-1-yl]-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 436.5 5458461 CHEMBL72617 BXGC0002082 Artoflavanone C24H28O7 ZRRIYQXQQBEZOK-UHFFFAOYSA-N COC1=CC2=C(C(=O)CC(O2)C2=CC(OC)=C(OC)C(OC)=C2)C(O)=C1CC=C(C)C InChI=1S/C24H28O7/c1-13(2)7-8-15-18(27-3)12-19-22(23(15)26)16(25)11-17(31-19)14-9-20(28-4)24(30-6)21(10-14)29-5/h7,9-10,12,17,26H,8,11H2,1-6H3 5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 428.47 131751087 BXGC0002083 Aspalathin C21H24O11 VCPUQYKWJRESOC-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C(C(=O)CCC2=CC(O)=C(O)C=C2)=C1O InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2 3-(3,4-dihydroxyphenyl)-1-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one 452.41 16752601 BXGC0002084 Asperxanthone C16H14O5 ARXPDHLVDOYIPX-UHFFFAOYSA-N COC1=CC(OC)=C2C(C=C(O)C3=C2OC(C)=CC3=O)=C1 InChI=1S/C16H14O5/c1-8-4-11(17)15-12(18)6-9-5-10(19-2)7-13(20-3)14(9)16(15)21-8/h4-7,18H,1-3H3 5-hydroxy-8,10-dimethoxy-2-methyl-4H-benzo[h]chromen-4-one 286.28 5748546 BXGC0002085 (R)-Meranzin C15H16O4 LSZONYLDFHGRDP-UHFFFAOYSA-N COC1=C(CC2OC2(C)C)C2=C(C=CC(=O)O2)C=C1 InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxy-2H-chromen-2-one 260.29 3819217 CHEMBL52267 BXGC0002086 Auraptenol C15H16O4 SQSRYWNOKPJENY-UHFFFAOYSA-N COC1=C(CC(O)C(C)=C)C2=C(C=CC(=O)O2)C=C1 InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,12,16H,1,8H2,2-3H3 8-(2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one 260.29 13343540 BXGC0002087 Austrobailignan 7 C20H22O5 JPDORDSJPIKURD-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC=C2OCOC2=C1 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3 4-[5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 342.39 13844298 CHEMBL4172763 BXGC0002088 Avicularin C20H18O11 BDCDNTVZSILEOY-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 434.35 12308704 BXGC0002089 Kuwanon D C25H26O6 IJVOVAHXZFALHZ-UHFFFAOYSA-N CC1(C)C2CCC3(C)OC4=C(C=C(C5CC(=O)C6=C(O)C=C(O)C=C6O5)C(O)=C4)C1C23 InChI=1S/C25H26O6/c1-24(2)14-4-5-25(3)23(14)22(24)13-8-12(15(27)9-19(13)31-25)18-10-17(29)21-16(28)6-11(26)7-20(21)30-18/h6-9,14,18,22-23,26-28H,4-5,10H2,1-3H3 5,7-dihydroxy-2-{5-hydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,?.012,1?]tetradeca-2(7),3,5-trien-4-yl}-3,4-dihydro-2H-1-benzopyran-4-one 422.47 3081548 BXGC0002090 Kuwanon E C25H28O6 GJFHZVPRFLHEBR-VIZOYTHASA-N CC(C)=CCC\C(C)=C\CC1=CC(C2CC(=O)C3=C(O)C=C(O)C=C3O2)=C(O)C=C1O InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+ 2-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 424.49 10342292 CHEMBL1096939 BXGC0002091 Kuwanon F C25H26O6 FZAZNGMSARSUNC-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2=C(C=C1)C=C(C1CC(=O)C3=C(O)C=C(O)C=C3O1)C(O)=C2 InChI=1S/C25H26O6/c1-14(2)5-4-7-25(3)8-6-15-9-17(18(27)12-21(15)31-25)22-13-20(29)24-19(28)10-16(26)11-23(24)30-22/h5-6,8-12,22,26-28H,4,7,13H2,1-3H3 5,7-dihydroxy-2-[7-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one 422.47 156149 CHEMBL4160223 BXGC0002092 Kaempferol 3-galactoside C21H20O11 JPUKWEQWGBDDQB-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 448.38 5462193 BXGC0002093 Dihydro-5-(2-octenyl)-2(3H)-furanone C12H20O2 QFXOXDSHNXAFEY-VOTSOKGWSA-N CCCCC\C=C\CC1CCC(=O)O1 InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6+ 5-[(2E)-oct-2-en-1-yl]oxolan-2-one 196.29 5853952 BXGC0002094 Rhamnetin C16H12O7 JGUZGNYPMHHYRK-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one 316.26 5281691 J8G 23410 CHEMBL312163 BXGC0002095 Afrormosin 7-glucoside C23H24O10 YLYJXNTZVUEFJZ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=C(OC)C=C2C1=O InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3 6-methoxy-3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 460.43 12444947 BXGC0002096 1-Hydroxy-3-methoxy-7-primeverosyloxyxanthone C25H28O14 KDXQJCRCDRBRFU-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C=CC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)=C3 InChI=1S/C25H28O14/c1-34-10-5-12(26)17-15(6-10)38-14-3-2-9(4-11(14)18(17)28)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3 1-hydroxy-3-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one 552.48 BXGC0002097 Isogentisin C14H10O5 FVIYCYAHKMJVJK-UHFFFAOYSA-N COC1=CC2=C(OC3=CC(O)=CC(O)=C3C2=O)C=C1 InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3 1,3-dihydroxy-7-methoxy-9H-xanthen-9-one 258.23 5281640 CHEMBL4163822 BXGC0002098 Gentioside C25H28O14 DNIDCQUDANKQTL-UHFFFAOYSA-N COC1=CC2=C(OC3=CC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)=CC(O)=C3C2=O)C=C1 InChI=1S/C25H28O14/c1-34-9-2-3-14-11(4-9)18(28)17-12(26)5-10(6-15(17)38-14)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3 1-hydroxy-7-methoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9H-xanthen-9-one 552.48 BXGC0002099 1-Hydroxy-3,7-dimethoxyxanthone C15H12O5 FWBPZAVSTQBRKT-UHFFFAOYSA-N COC1=CC2=C(OC3=CC(OC)=CC(O)=C3C2=O)C=C1 InChI=1S/C15H12O5/c1-18-8-3-4-12-10(5-8)15(17)14-11(16)6-9(19-2)7-13(14)20-12/h3-7,16H,1-2H3 1-hydroxy-3,7-dimethoxy-9H-xanthen-9-one 272.25 5488808 BXGC0002100 Phomarin C15H10O4 CABAPJGWBVFEQH-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1)C2=O InChI=1S/C15H10O4/c1-7-4-11-13(12(17)5-7)15(19)9-3-2-8(16)6-10(9)14(11)18/h2-6,16-17H,1H3 1,6-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione 254.24 12314177 BXGC0002101 2',4-Dihydroxy-4',6'-dimethoxychalcone C17H16O5 UXUFMIJZNYXWDX-VMPITWQZSA-N COC1=CC(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(OC)=C1 InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+ (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 300.31 6293081 CHEMBL251958 BXGC0002102 Bis(methylthio) selenide C2H6S2Se SMYUGMJGEHVHJO-UHFFFAOYSA-N CS[Se]SC InChI=1S/C2H6S2Se/c1-3-5-4-2/h1-2H3 {[(methylsulfanyl)selanyl]sulfanyl}methane 173.16 14933478 BXGC0002103 Methyl (2-propenylthio) selenide C4H8SSe XRZIJESAGNNCGP-UHFFFAOYSA-N C[Se]SCC=C InChI=1S/C4H8SSe/c1-3-4-5-6-2/h3H,1,4H2,2H3 3-[(methylselanyl)sulfanyl]prop-1-ene 167.13 14933479 BXGC0002104 Methyl 2-propenyl selenide C4H8Se FLYUHVDDRSUKDK-UHFFFAOYSA-N C[Se]CC=C InChI=1S/C4H8Se/c1-3-4-5-2/h3H,1,4H2,2H3 3-(methylselanyl)prop-1-ene 135.07 13312182 BXGC0002105 Methyl methylthio selenide C2H6SSe LAEOMBGBTHRVJT-UHFFFAOYSA-N CS[Se]C InChI=1S/C2H6SSe/c1-3-4-2/h1-2H3 [(methylselanyl)sulfanyl]methane 141.09 12916333 BXGC0002106 Methyl 1-propene-1-sulfenoselenoate C4H8SSe PKWUFFFGGWGNIG-ONEGZZNKSA-N C[Se]S\C=C\C InChI=1S/C4H8SSe/c1-3-4-5-6-2/h3-4H,1-2H3/b4-3+ (1E)-1-[(methylselanyl)sulfanyl]prop-1-ene 167.13 14907473 BXGC0002107 Tetramethylisoscutellarein C19H18O6 DDGJUTBQQURRGE-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3 5,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 342.34 629964 CHEMBL556454 BXGC0002108 1-Acetoxy-4,6-tetradecadiene-8,10,12-triyne C16H16O2 CWMYRIMGSBQMJG-HULFFUFUSA-N CC#CC#CC#C\C=C\C=C\CCCOC(C)=O InChI=1S/C16H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-12H,13-15H2,1-2H3/b10-9+,12-11+ (4E,6E)-tetradeca-4,6-dien-8,10,12-triyn-1-yl acetate 240.3 15558632 BXGC0002109 Rutaretin C14H14O5 FVFQELHSZVFPDZ-UHFFFAOYSA-N CC(C)(O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2 InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3 9-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 262.26 11108126 BXGC0002110 Leptophylloside C20H24O10 QZUDEXAHKXCIDG-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2 InChI=1S/C20H24O10/c1-20(2,30-19-15(25)14(24)13(23)10(7-21)27-19)11-6-9-5-8-3-4-12(22)29-17(8)16(26)18(9)28-11/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3 9-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 424.4 14325460 BXGC0002111 Rutarin C20H24O10 JWWFVRMFYKPZNE-UHFFFAOYSA-N CC(C)(O)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C2 InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3 2-(2-hydroxypropan-2-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-7-one 424.4 5131188 BXGC0002112 1,24-Tetracosanediol C24H50O2 SPUHPCYLASTIGZ-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C24H50O2/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26/h25-26H,1-24H2 tetracosane-1,24-diol 370.65 12593475 BXGC0002113 Majoroside F6 C48H82O19 RSOHUXCZIQMEMQ-JLHYYAGUSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(C\C=C\C(C)(C)O)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O InChI=1S/C48H82O19/c1-21-30(53)33(56)36(59)40(62-21)66-38-35(58)32(55)26(20-50)65-42(38)63-24-18-47(8)27(45(6)15-12-28(52)44(4,5)39(24)45)17-23(51)29-22(11-16-46(29,47)7)48(9,14-10-13-43(2,3)61)67-41-37(60)34(57)31(54)25(19-49)64-41/h10,13,21-42,49-61H,11 2-{[2-({5,16-dihydroxy-14-[(4E)-6-hydroxy-6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4 963.15 131751089 BXGC0002114 Majoroside F3 C42H72O14 QBGJMXNDMOZGPR-MHWRWJLKSA-N CC(C)C(O)\C=C\C(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C42H72O14/c1-20(2)22(45)10-16-42(8,56-37-35(52)33(50)31(48)25(19-44)54-37)21-9-14-41(7)29(21)23(46)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(51)32(49)30(47)24(18-43)53-36/h10,16,20-37,43-52H,9,11-15,17-19H2,1-8H3/b16-10+ 2-{[(3E)-5-hydroxy-2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 801.01 131751090 BXGC0002115 22,23-Dihydro-alpha-spinasterone C29H48O JWANJDUXWSJWER-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-one 412.69 14160308 BXGC0002116 Annomuricin-D-one C35H64O8 GRPDKIJVLYPUGU-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCC(O)C(O)CCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28-25-27(24-26(2)36)35(41)42-28/h27-34,37-40H,3-25H2,1-2H3 3-(2-oxopropyl)-5-{6,7,11-trihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}oxolan-2-one 612.88 75069314 BXGC0002117 (2E,6E)-1-Hydroxy-2,6,10-farnesatrien-9-one C15H24O2 VCXVMWVWGVWZPY-CCLLZULESA-N CC(C)=CC(=O)C\C(C)=C\CC\C(C)=C\CO InChI=1S/C15H24O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,16H,5-6,9,11H2,1-4H3/b13-8+,14-7+ (6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-4-one 236.35 101648402 BXGC0002118 p-Menth-3-en-9-al C10H16O SPXGCTAVKRKSKR-UHFFFAOYSA-N CC(C=O)C1=CCC(C)CC1 InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h5,7-9H,3-4,6H2,1-2H3 2-(4-methylcyclohex-1-en-1-yl)propanal 152.23 88425666 BXGC0002119 Isocitral C10H16O OJLMARCQPSGYNE-UXBLZVDNSA-N CC(C)=CC\C=C(/C)CC=O InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,8H,4,7H2,1-3H3/b10-6+ (3E)-3,7-dimethylocta-3,6-dienal 152.23 6428928 BXGC0002120 (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol C31H52O UULZCTIPCNJXAT-UHFFFAOYSA-N CCC(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)=C InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h21-25,28,32H,2,9-19H2,1,3-8H3 14-(5-ethyl-6-methylhept-6-en-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 440.74 86014128 BXGC0002121 (4R,5S,7R,11x)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 12-glucoside C21H34O8 FSQYQQPZIHCQMQ-UHFFFAOYSA-N CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3 2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one 414.49 131751091 BXGC0002122 Momordicilin C36H60O3 UQBFECUQCTWGFC-GZTJUZNOSA-N CC\C=C\C(C)(O)OCC1(C)C2CCC3(C)C(CCC4C5C(C)C(C)CCC5(C)CCC34C)C2(C)CCC1=O InChI=1S/C36H60O3/c1-10-11-17-36(9,38)39-23-33(6)27-15-20-35(8)28(32(27,5)19-16-29(33)37)13-12-26-30-25(3)24(2)14-18-31(30,4)21-22-34(26,35)7/h11,17,24-28,30,38H,10,12-16,18-23H2,1-9H3/b17-11+ 4-({[(3E)-2-hydroxyhex-3-en-2-yl]oxy}methyl)-4,6a,6b,8a,11,12,14b-heptamethyl-docosahydropicen-3-one 540.86 131751092 BXGC0002123 Lucidenolactone C27H36O6 NEYFZTSOEPMHGQ-UHFFFAOYSA-N CC1(CCC(=O)O1)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C27H36O6/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5)10-8-20(32)33-26/h14,16-17,28H,7-13H2,1-6H3 9-hydroxy-2,6,6,11,15-pentamethyl-14-(2-methyl-5-oxooxolan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-ene-5,12,17-trione 456.57 78384956 BXGC0002124 (22E, 24x)-Ergosta-4,6,8,22-tetraen-3-one C28H40O PVOXMLZUXQNIHC-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(=O)C=C1C=C3 InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24-25H,11-16H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),6,8-trien-5-one 392.62 12943211 BXGC0002125 Eremopetasitenin A1 C20H28O6 FYNKIYMILKEXOG-UXBLZVDNSA-N C\C=C(/C)C(=O)OC1C23OC2(CC2CCC(O)C(C)C12C)OC(=O)C3C InChI=1S/C20H28O6/c1-6-10(2)15(22)24-17-18(5)11(3)14(21)8-7-13(18)9-19-20(17,26-19)12(4)16(23)25-19/h6,11-14,17,21H,7-9H2,1-5H3/b10-6+ 5-hydroxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.01,1?.03,?]tetradecan-2-yl (2E)-2-methylbut-2-enoate 364.43 131751093 BXGC0002126 Eremopetasitenin A2 C20H28O6S ULNGGZOBSDELFB-CMDGGOBGSA-N COC1C23OC2(CC2CCC(OC(=O)\C=C\SC)C(C)C12C)OC(=O)C3C InChI=1S/C20H28O6S/c1-11-14(24-15(21)8-9-27-5)7-6-13-10-19-20(26-19,12(2)16(22)25-19)17(23-4)18(11,13)3/h8-9,11-14,17H,6-7,10H2,1-5H3/b9-8+ 2-methoxy-3,4,13-trimethyl-12-oxo-11,14-dioxatetracyclo[8.3.1.01,1?.03,?]tetradecan-5-yl (2E)-3-(methylsulfanyl)prop-2-enoate 396.5 131751094 BXGC0002127 Eremopetasitenin B2 C24H32O7S DDMWYCBISCBTIJ-PCGFSOLGSA-N CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C InChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+ 3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.01,1?.03,?]tetradecan-2-yl (2E)-2-methylbut-2-enoate 464.57 131751095 BXGC0002128 Notoginsenoside G C48H80O19 BJTRHGSEMPBIPZ-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3=CC(O)C21C InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49- 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5- 961.14 85118596 BXGC0002129 2,3-Secoporrigenin C27H40O6 OTCSBULKTTUVHL-UHFFFAOYSA-N CC1C2C(CC3C4CC5OC(=O)CC5C(C)(CC(O)=O)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29) 2-{5,7',9',13'-tetramethyl-16'-oxo-5',17'-dioxaspiro[oxane-2,6'-pentacyclo[10.7.0.02,?.0?,?.01?,1?]nonadecane]-13'-yl}acetic acid 460.6 78385463 BXGC0002130 2alpha-Hydroxyalantolactone C15H20O3 FZSKLHDEGWSLTB-UHFFFAOYSA-N CC1CC(O)CC2(C)CC3OC(=O)C(=C)C3C=C12 InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,10-11,13,16H,2,4,6-7H2,1,3H3 7-hydroxy-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 248.32 4039117 BXGC0002131 2-Oxo-5,11(13)-eudesmadien-12,8-olide C15H18O3 DSTJGYCTYZXZNH-UHFFFAOYSA-N CC1CC(=O)CC2(C)CC3OC(=O)C(=C)C3C=C12 InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,11,13H,2,4,6-7H2,1,3H3 5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,7-dione 246.3 131751096 BXGC0002132 (3beta,5alpha)-4,4-Dimethylergosta-8,24(28)-dien-3-ol C30H50O UEWBRSZKEWLYPN-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-12-13-24-22-11-14-26-28(5,6)27(31)16-18-30(26,8)25(22)15-17-29(23,24)7/h19,21,23-24,26-27,31H,3,9-18H2,1-2,4-8H3 2,6,6,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 12850766 BXGC0002133 Cepagenin C27H42O5 MHNJMWLWHYJLNF-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1 InChI=1S/C27H42O5/c1-14-13-31-27(12-21(14)29)15(2)24-22(32-27)11-20-18-6-5-16-9-17(28)10-23(30)26(16,4)19(18)7-8-25(20,24)3/h5,14-15,17-24,28-30H,6-13H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-ene-4,14',16'-triol 446.62 13939863 BXGC0002134 Alliospiroside C C38H60O13 CEUOJNPNKKLCDB-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1 InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3 2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 724.88 4638509 BXGC0002135 Alliospiroside D C39H62O14 WPICZBAEKPIRLJ-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CC(O)C(C)CO1 InChI=1S/C39H62O14/c1-16-15-48-39(13-24(16)42)17(2)28-25(53-39)12-23-21-7-6-19-10-20(41)11-27(38(19,5)22(21)8-9-37(23,28)4)51-36-34(32(46)30(44)26(14-40)50-36)52-35-33(47)31(45)29(43)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-ene-4,16'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 754.9 13939861 BXGC0002136 2-Hydroxyacorenone C15H24O2 ADNFCKCPNFGLCH-UHFFFAOYSA-N CC(C)C1C(O)CC(C)C11CC=C(C)C(=O)C1 InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11-12,14,16H,6-8H2,1-4H3 2-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]dec-8-en-7-one 236.35 85213626 BXGC0002137 1-Hydroxyacorenone C15H22O3 PUPNOMJEHZIMFF-UHFFFAOYSA-N CC(C)C1(O)C(=O)CC(C)C11CC=C(C)C(=O)C1 InChI=1S/C15H22O3/c1-9(2)15(18)13(17)7-11(4)14(15)6-5-10(3)12(16)8-14/h5,9,11,18H,6-8H2,1-4H3 1-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]dec-8-ene-2,7-dione 250.33 131751097 BXGC0002138 1-Hydroxyepiacorone C15H24O3 LSSIJCQOMTUIIN-UHFFFAOYSA-N CC(C)C1(O)C(=O)CC(C)C11CCC(C)C(=O)C1 InChI=1S/C15H24O3/c1-9(2)15(18)13(17)7-11(4)14(15)6-5-10(3)12(16)8-14/h9-11,18H,5-8H2,1-4H3 1-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione 252.35 85272666 BXGC0002139 Acorusdiol C15H24O3 XMGSOQRMWQXOKH-UHFFFAOYSA-N CC(C)C1CCC2(C)C(O)CC(O)C(C)=C2C1=O InChI=1S/C15H24O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,16-17H,5-7H2,1-4H3 5,7-dihydroxy-4a,8-dimethyl-2-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-one 252.35 85231214 BXGC0002140 Acorusnol C15H24O2 SZNXJUGSSOHWJM-UHFFFAOYSA-N CC(C)C1CCC2(C)C(O)CCC(C)=C2C1=O InChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-12,16H,5-8H2,1-4H3 5-hydroxy-4a,8-dimethyl-2-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalen-1-one 236.35 131751098 BXGC0002141 (R)-14-Methyloxacyclotetradecan-2-one C14H26O2 FGDBANZBXSVCEG-UHFFFAOYSA-N CC1CCCCCCCCCCCC(=O)O1 InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-14(15)16-13/h13H,2-12H2,1H3 14-methyl-1-oxacyclotetradecan-2-one 226.36 543405 BXGC0002142 1,3-Diacetoxy-4,6,12-tetradecatriene-8,10-diyne C18H20O4 PGHCYQUSYHWJAI-YSQYCKBNSA-N C\C=C/C#CC#C\C=C\C=C\C(CCOC(C)=O)OC(C)=O InChI=1S/C18H20O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-13,18H,14-15H2,1-3H3/b5-4-,11-10+,13-12+ (4E,6E,12Z)-1-(acetyloxy)tetradeca-4,6,12-trien-8,10-diyn-3-yl acetate 300.35 131751099 BXGC0002143 Glycerol tritetradecanoate C45H86O6 DUXYWXYOBMKGIN-UHFFFAOYSA-N [H]C(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate 723.16 11148 BXGC0002144 Tetradecanoic acid C14H28O2 TUNFSRHWOTWDNC-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)=O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) tetradecanoic acid 228.37 11005 DB08231 MYR 50147581 CHEMBL111077 BXGC0002145 1-Tetradecanol C14H30O HLZKNKRTKFSKGZ-UHFFFAOYSA-N CCCCCCCCCCCCCCO InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3 tetradecan-1-ol 214.39 8209 CHEMBL24022 BXGC0002146 2-Tetradecanone C14H28O POQLVOYRGNFGRM-UHFFFAOYSA-N CCCCCCCCCCCCC(C)=O InChI=1S/C14H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h3-13H2,1-2H3 tetradecan-2-one 212.37 75364 BXGC0002147 Melissic acid A C30H60O2 VHOCUJPBKOZGJD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32) triacontanoic acid 452.8 10471 BXGC0002148 Tricosanoic acid C23H46O2 XEZVDURJDFGERA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25) tricosanoic acid 354.61 17085 DB03500 F23 CHEMBL1173462 BXGC0002149 Avocadienofuran C17H26O MGNABOKOTWYILU-OWBHPGMISA-N C=CCCCCCCCCC\C=C/C1=CC=CO1 InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,12-16H,1,3-11H2/b14-12- 2-[(1Z)-trideca-1,12-dien-1-yl]furan 246.39 131751100 BXGC0002150 Isoavocadienofuran C17H26O MSYUAPLTGWCVMJ-VAWYXSNFSA-N C=CCCCCCCCC\C=C\CC1=CC=CO1 InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,11-13,15-16H,1,3-10,14H2/b12-11+ 2-[(2E)-trideca-2,12-dien-1-yl]furan 246.39 90471631 BXGC0002151 Tridecanal C13H26O BGEHHAVMRVXCGR-UHFFFAOYSA-N CCCCCCCCCCCCC=O InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3 tridecanal 198.34 25311 CHEMBL2228568 BXGC0002152 2,4,6,8-Tridecatetrayne C13H12 MMEHWMNDRAXORE-UHFFFAOYSA-N CCCCC#CC#CC#CC#CC InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7H2,1-2H3 trideca-2,4,6,8-tetrayne 168.23 101410676 BXGC0002153 1-Tridecene C13H26 VQOXUMQBYILCKR-UHFFFAOYSA-N CCCCCCCCCCCC=C InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3 tridec-1-ene 182.35 17095 CHEMBL3186542 BXGC0002154 (E)-2-Tridecene-4,6,8-triyn-1-ol C13H14O FMSLWOPQZBZTPK-VAWYXSNFSA-N CCCCC#CC#CC#C\C=C\CO InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-4,13H2,1H3/b12-11+ (2E)-tridec-2-en-4,6,8-triyn-1-ol 186.25 101412523 BXGC0002155 Avocadenofuran C17H28O KNKVJBRMGKXDGO-UHFFFAOYSA-N C=CCCCCCCCCCCCC1=CC=CO1 InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,13,15-16H,1,3-12,14H2 2-(tridec-12-en-1-yl)furan 248.4 6857792 CHEMBL1608830 BXGC0002156 Avocadynofuran C17H26O ONYOTXAYIZRIPJ-UHFFFAOYSA-N C#CCCCCCCCCCCCC1=CC=CO1 InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h1,13,15-16H,3-12,14H2 2-(tridec-12-yn-1-yl)furan 246.39 6857797 CHEMBL1453347 BXGC0002157 Triglochinin C14H17NO10 LABCALMTQNDOAI-RPRRTJJHSA-N OCC1OC(O\C(C#N)=C(/CC(O)=O)\C=C\C(O)=O)C(O)C(O)C1O InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1+,7-6- (2E,4E)-4-[cyano({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methylidene]hex-2-enedioic acid 359.29 6088720 BXGC0002158 5,8,12-Trihydroxy-9-octadecenoic acid C18H34O5 LGADJSRSYLFTSG-UXBLZVDNSA-N CCCCCCC(O)C\C=C\C(O)CCC(O)CCCC(O)=O InChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)/b10-6+ (9E)-5,8,12-trihydroxyoctadec-9-enoic acid 330.46 5312877 BXGC0002159 Glycerol tridodecanoate C39H74O6 VMPHSYLJUKZBJJ-UHFFFAOYSA-N [H]C(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3 1,3-bis(dodecanoyloxy)propan-2-yl dodecanoate 639 10851 BXGC0002160 Glycerol trilinoleate C57H98O6 HBOQXIRUPVQLKX-VXACIKFCSA-N CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17+ 1,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate 879.38 BXGC0002161 5-Hexatriacontanone C36H72O ACHLEYSDMHROKR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC InChI=1S/C36H72O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36(37)34-6-4-2/h3-35H2,1-2H3 hexatriacontan-5-one 520.96 129847814 BXGC0002162 beta-Triticene C15H26O WJGSBYJVUWVJLB-WCYNZMGESA-N CCCCCCCCCC\C=C\C=C/C=O InChI=1S/C15H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h11-15H,2-10H2,1H3/b12-11+,14-13- (2Z,4E)-pentadeca-2,4-dienal 222.37 131751101 BXGC0002163 Glycerol trioleate C57H104O6 PHYFQTYBJUILEZ-BSCDBXJPSA-N CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27- 1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate 885.43 45253964 BXGC0002164 Glycerol trihexadecanoate C51H98O6 PVNIQBQSYATKKL-UHFFFAOYSA-N [H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 1,3-bis(hexadecanoyloxy)propan-2-yl hexadecanoate 807.32 11147 4RF CHEMBL2002154 BXGC0002165 alpha-Triticene C15H26O STNNDCBSPFQUIQ-QBFSEMIESA-N CCCCCCCCCCC(=C)\C=C/C=O InChI=1S/C15H26O/c1-3-4-5-6-7-8-9-10-12-15(2)13-11-14-16/h11,13-14H,2-10,12H2,1H3/b13-11- (2Z)-4-methylidenetetradec-2-enal 222.37 131751102 BXGC0002166 Squamocin L C37H66O6 URLVCROWVOSNPT-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3 3-(13-hydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one 606.92 461667 BXGC0002167 Undecanal C11H22O KMPQYAYAQWNLME-UHFFFAOYSA-N CCCCCCCCCCC=O InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3 undecanal 170.29 8186 UNA CHEMBL1236576 BXGC0002168 1-Undecanol C11H24O KJIOQYGWTQBHNH-UHFFFAOYSA-N CCCCCCCCCCCO InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3 undecan-1-ol 172.31 8184 CHEMBL444525 BXGC0002169 2-Undecanol C11H24O XMUJIPOFTAHSOK-UHFFFAOYSA-N CCCCCCCCCC(C)O InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3 undecan-2-ol 172.31 15448 BXGC0002170 6-Undecanone C11H22O ZPQAKYPOZRXKFA-UHFFFAOYSA-N CCCCCC(=O)CCCCC InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3 undecan-6-one 170.29 13561 BXGC0002171 Cystophorene C11H18 JQQDKNVOSLONRS-STRRHFTISA-N CCCCC\C=C/C=C/C=C InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9- (3E,5Z)-undeca-1,3,5-triene 150.26 5352367 BXGC0002172 Wyerone acid C14H12O4 ZLZFXXJOALTVDA-YHOGECKDSA-N CC\C=C/C#CC(=O)C1=CC=C(O1)\C=C/C(O)=O InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8- (2Z)-3-{5-[(4Z)-hept-4-en-2-ynoyl]furan-2-yl}prop-2-enoic acid 244.24 131751103 BXGC0002173 Wyerone C15H14O4 NQZCQIDFBYCBAU-JXWPTCDWSA-N CC\C=C/C#CC(=O)C1=CC=C(O1)\C=C/C(=O)OC InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9- methyl (2Z)-3-{5-[(4Z)-hept-4-en-2-ynoyl]furan-2-yl}prop-2-enoate 258.27 131751104 BXGC0002174 Dihydrowyerone C15H16O4 YFUCCGZVKDFREC-LUAWRHEFSA-N CCCCC#CC(=O)C1=CC=C(O1)\C=C/C(=O)OC InChI=1S/C15H16O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h8-11H,3-5H2,1-2H3/b11-9- methyl (2Z)-3-[5-(hept-2-ynoyl)furan-2-yl]prop-2-enoate 260.29 131751105 BXGC0002175 Wyerone epoxide C15H14O5 FRIBCHAVILXSND-UITAMQMPSA-N CCC1OC1C#CC(=O)C1=CC=C(O1)\C=C/C(=O)OC InChI=1S/C15H14O5/c1-3-12-14(20-12)8-6-11(16)13-7-4-10(19-13)5-9-15(17)18-2/h4-5,7,9,12,14H,3H2,1-2H3/b9-5- methyl (2Z)-3-{5-[3-(3-ethyloxiran-2-yl)prop-2-ynoyl]furan-2-yl}prop-2-enoate 274.27 131751106 BXGC0002176 Eicosanoic acid C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) icosanoic acid 312.53 10467 DCR CHEMBL1173381 BXGC0002177 15,16-Epoxy-9,12-octadecadienoic acid C18H30O3 HKSDVVJONLXYKL-ZFILXNNPSA-N CCC1OC1C\C=C/C\C=C\CCCCCCCC(O)=O InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4+,12-10- (9E,12Z)-14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoic acid 294.43 131751107 BXGC0002178 (2E,4E)-Decadienoic isobutylamide C14H25NO MAGQQZHFHJDIRE-QNRZBPGKSA-N CCCCC\C=C/C=C/C(/O)=N/CC(C)C InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8-,11-10+ (Z,2E,4Z)-N-(2-methylpropyl)deca-2,4-dienimidic acid 223.35 11368078 BXGC0002179 Grewinol C34H68O2 LJBLOIRMOMZGOI-UHFFFAOYSA-N CCCCCCCCCCCCC(O)CCCCCCCCC(=O)CCCCCCCCCCCC InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-21-25-29-33(35)31-27-23-19-20-24-28-32-34(36)30-26-22-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3 22-hydroxytetratriacontan-13-one 508.9 85877866 BXGC0002180 Neoherculin C16H25NO SBXYHCVXUCYYJT-JRNWQWJGSA-N C\C=C/C=C/C=C\CC\C=C\C(\O)=N\CC(C)C InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+ (Z,2E,6Z,8E,10Z)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid 247.38 131751109 BXGC0002181 Nervonic acid C24H46O2 GWHCXVQVJPWHRF-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCCCCCCCCCC(O)=O InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9+ (15Z)-tetracos-15-enoic acid 366.62 5282773 BXGC0002182 5-Nonadecyl-1,3-benzenediol C25H44O2 PUNOCEUUYUXUGR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3 5-nonadecylbenzene-1,3-diol 376.62 161858 CHEMBL1795549 BXGC0002183 (3Z,6Z)-3,6-Nonadien-1-ol C9H16O PICGPEBVZGCYBV-CWWKMNTPSA-N CC\C=C/C\C=C/CCO InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,10H,2,5,8-9H2,1H3/b4-3-,7-6- (3Z,6Z)-nona-3,6-dien-1-ol 140.22 6434541 BXGC0002184 (Z)-6-Nonenal C9H16O RTNPCOBSXBGDMO-ARJAWSKDSA-N CC\C=C/CCCCC=O InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3- (6Z)-non-6-enal 140.22 5362720 BXGC0002185 (Z)-3-Nonen-1-ol C9H18O IFTBJDZSLBRRMC-SREVYHEPSA-N CCCCC\C=C/CCO InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h6-7,10H,2-5,8-9H2,1H3/b7-6- (3Z)-non-3-en-1-ol 142.24 5364631 BXGC0002186 Obtusilactone A C19H32O3 FCLYKYQBTSMTJB-ICFOKQHNSA-N CCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15- (3Z)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one 308.46 10448019 BXGC0002187 Octadecanoic acid C18H36O2 QIQXTHQIDYTFRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) octadecanoic acid 284.48 5281 DB03193 STE 50240485 CHEMBL46403 BXGC0002188 Stearidonic acid C18H28O2 JIWBIWFOSCKQMA-DFARDDQGSA-N CC\C=C\C\C=C/C\C=C\C\C=C\CCCCC(O)=O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3+,7-6-,10-9+,13-12+ (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid 276.41 BXGC0002189 Gamolenic acid C18H30O2 VZCCETWTMQHEPK-XQYVMNDBSA-N CCCCC\C=C/C\C=C\C\C=C/CCCCC(O)=O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9+,13-12- (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid 278.43 BXGC0002190 Punicic acid C18H30O2 CUXYLFPMQMFGPL-MRZTUZPCSA-N CCCC\C=C\C=C/C=C/CCCCCCCC(O)=O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7-,10-9+ (9E,11Z,13E)-octadeca-9,11,13-trienoic acid 278.43 12309425 BXGC0002191 Ethyl alpha-linolenate C20H34O2 JYYFMIOPGOFNPK-AGRJPVHOSA-N CCOC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11- ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 306.48 5367460 CHEMBL2005772 BXGC0002192 Linolenelaidic acid C18H30O2 DTOSIQBPPRVQHS-UHFFFAOYSA-N CCC=CCC=CCC=CCCCCCCCC(O)=O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20) octadeca-9,12,15-trienoic acid 278.43 860 CHEMBL3560296 BXGC0002193 Oleic aldehyde C18H34O ZENZJGDPWWLORF-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCCCC=O InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9+ (9E)-octadec-9-enal 266.46 5283381 50170061 CHEMBL190707 BXGC0002194 7-Octadecenoic acid C18H34O2 RVUCYJXFCAVHNC-VAWYXSNFSA-N CCCCCCCCCC\C=C\CCCCCC(O)=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-10,13-17H2,1H3,(H,19,20)/b12-11+ (7E)-octadec-7-enoic acid 282.46 5282756 BXGC0002195 Elaidic acid C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCCCC(O)=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ (9Z)-octadec-9-enoic acid 282.46 637517 DB04224 ELA 50250904 CHEMBL460657 BXGC0002196 Vaccenic acid C18H34O2 UWHZIFQPPBDJPM-FPLPWBNLSA-N CCCCCC\C=C/CCCCCCCCCC(O)=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- (11E)-octadec-11-enoic acid 282.46 5282761 DB04801 VCA CHEMBL1236642 BXGC0002197 (3xi,5Z)-1,5-Octadien-3-ol C8H14O APFBWMGEGSELQP-AATRIKPKSA-N CC\C=C\CC(O)C=C InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3/b6-5+ (5E)-octa-1,5-dien-3-ol 126.2 6428570 BXGC0002198 2,4,6-Octatriynoic acid C8H4O2 GYUOOLGIYHUJRP-UHFFFAOYSA-N CC#CC#CC#CC(O)=O InChI=1S/C8H4O2/c1-2-3-4-5-6-7-8(9)10/h1H3,(H,9,10) octa-2,4,6-triynoic acid 132.12 20795042 BXGC0002199 2,4,6-Octatriyn-1-ol C8H6O CDDRQTICNABTAT-UHFFFAOYSA-N CC#CC#CC#CCO InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h9H,8H2,1H3 octa-2,4,6-triyn-1-ol 118.13 11679812 BXGC0002200 (E)-2-Octenal C8H14O LVBXEMGDVWVTGY-SREVYHEPSA-N CCCCC\C=C/C=O InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6- (2Z)-oct-2-enal 126.2 6427080 BXGC0002201 Glycerol 1,3-dihexadecanoate 2-(9Z-octadecenoate) C53H100O6 FDCOHGHEADZEGF-OCEACIFDSA-N CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25+ 1,3-bis(hexadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate 833.36 5830982 BXGC0002202 Glycerol 1,3-dioctadecanoate 2-(9Z-octadecenoate) C57H108O6 RBLADLVPSYELCA-KDJFERLWSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h27,30,54H,4-26,28-29,31-53H2,1-3H3/b30-27+ 1,3-bis(octadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate 889.46 6022096 BXGC0002203 Glycerol 1-octadecanoate 2-(9Z-octadecenoate) 3-hexadecanoate C55H104O6 QXPXMOHHFYONAC-SGEDCAFJSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26- (2S)-1-(hexadecanoyloxy)-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate 861.41 11366450 BXGC0002204 8-Oxohexadecanoic acid C16H30O3 SEWAOKNHYLYQEL-UHFFFAOYSA-N CCCCCCCCC(=O)CCCCCCC(O)=O InChI=1S/C16H30O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 8-oxohexadecanoic acid 270.41 5283001 BXGC0002205 9-Oxohexadecanoic acid C16H30O3 KHCDPAZLBSPVSE-UHFFFAOYSA-N CCCCCCCC(=O)CCCCCCCC(O)=O InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 9-oxohexadecanoic acid 270.41 5283002 BXGC0002206 8-Acetoxy-4-acoren-3-one C17H26O3 LDEHIZSFHFOEKN-UHFFFAOYSA-N CC(C)C1C(CC(C)C11CC=C(C)C(=O)C1)OC(C)=O InChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,10,12,15-16H,7-9H2,1-5H3 4,8-dimethyl-9-oxo-1-(propan-2-yl)spiro[4.5]dec-7-en-2-yl acetate 278.39 85288994 BXGC0002207 Corchoionoside B C19H28O9 FUXBESIRIBMOMU-SNAWJCMRSA-N CC1=CC(=O)CC(C)(C)C1(O)\C=C\C(=O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C19H28O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,13-17,20,23-26H,7-9H2,1-3H3/b5-4+ 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one 400.42 131751110 BXGC0002208 Durupcoside B C47H74O18 DPXMETKXNWBGRI-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(65-38-31(53)28(50)23(49)20-60-38)34(33(55)35(64-40)37(56)57)63-39-32(54)30(52)29(51)24(19-48)61-39/h8,22-36,38-40,48-55H,9-2 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 927.08 177968 BXGC0002209 Durupcoside A C47H74O18 LEMZAMJTVJRKGV-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-35(64-39-32(54)30(52)28(50)23(19-48)60-39)33(55)34(36(65-40)37(56)57)63-38-31(53)29(51)24(20-49)61-38/h8,22-36,38-40,48-55H,9-2 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carbox 927.08 131751111 BXGC0002210 11-Oxohexadecanoic acid C16H30O3 ANQQVTWQIBPDKQ-UHFFFAOYSA-N CCCCCC(=O)CCCCCCCCCC(O)=O InChI=1S/C16H30O3/c1-2-3-9-12-15(17)13-10-7-5-4-6-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19) 11-oxohexadecanoic acid 270.41 5283003 BXGC0002211 9-Oxooctadecanoic acid C18H34O3 KNYQSFOUGYMRDE-UHFFFAOYSA-N CCCCCCCCCC(=O)CCCCCCCC(O)=O InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) 9-oxooctadecanoic acid 298.46 3083831 BXGC0002212 10-Oxooctadecanoic acid C18H34O3 BGKROBBCCGUUCF-UHFFFAOYSA-N CCCCCCCCC(=O)CCCCCCCCC(O)=O InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) 10-oxooctadecanoic acid 298.46 361941 KTC CHEMBL1994343 BXGC0002213 11-Oxooctadecanoic acid C18H34O3 ZWXGGJPQIPPKPP-UHFFFAOYSA-N CCCCCCCC(=O)CCCCCCCCCC(O)=O InChI=1S/C18H34O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) 11-oxooctadecanoic acid 298.46 5312905 BXGC0002214 6-Ketomyristic acid C14H26O3 FCMLVMXRWKFUTG-UHFFFAOYSA-N CCCCCCCCC(=O)CCCCC(O)=O InChI=1S/C14H26O3/c1-2-3-4-5-6-7-10-13(15)11-8-9-12-14(16)17/h2-12H2,1H3,(H,16,17) 6-oxotetradecanoic acid 242.35 454063 BXGC0002215 5-(8-Pentadecenyl)-1,3-benzenediol C21H34O2 TUGAUFMQYWZJAB-BQYQJAHWSA-N CCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7+ 5-[(8E)-pentadec-8-en-1-yl]benzene-1,3-diol 318.49 6916254 CHEMBL221899 BXGC0002216 5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid C11H18O4 ZHNHBUOFMLNZNN-UHFFFAOYSA-N CCCCCCC1CC(C(O)=O)C(=O)O1 InChI=1S/C11H18O4/c1-2-3-4-5-6-8-7-9(10(12)13)11(14)15-8/h8-9H,2-7H2,1H3,(H,12,13) 5-hexyl-2-oxooxolane-3-carboxylic acid 214.26 10375946 BXGC0002217 alpha-Carboxy-delta-decalactone C11H18O4 UYZBRJHRPDMUHS-UHFFFAOYSA-N CCCCCC1CCC(C(O)=O)C(=O)O1 InChI=1S/C11H18O4/c1-2-3-4-5-8-6-7-9(10(12)13)11(14)15-8/h8-9H,2-7H2,1H3,(H,12,13) 2-oxo-6-pentyloxane-3-carboxylic acid 214.26 131751112 BXGC0002218 2-Carboxy-5,7-dimethyl-4-octanolide C11H18O4 FEFSWWMYJINUMK-UHFFFAOYSA-N CC(C)CC(C)C1CC(C(O)=O)C(=O)O1 InChI=1S/C11H18O4/c1-6(2)4-7(3)9-5-8(10(12)13)11(14)15-9/h6-9H,4-5H2,1-3H3,(H,12,13) 5-(4-methylpentan-2-yl)-2-oxooxolane-3-carboxylic acid 214.26 131751113 BXGC0002219 2-Carboxy-4-dodecanolide C13H22O4 FMXVFWDIAZJILA-UHFFFAOYSA-N CCCCCCCCC1CC(C(O)=O)C(=O)O1 InChI=1S/C13H22O4/c1-2-3-4-5-6-7-8-10-9-11(12(14)15)13(16)17-10/h10-11H,2-9H2,1H3,(H,14,15) 5-octyl-2-oxooxolane-3-carboxylic acid 242.31 85931447 BXGC0002220 5-(2-Methylpropyl)tetrahydro-2-oxo-3-furancarboxylic acid C9H14O4 ODKYFEYTVOPOOV-UHFFFAOYSA-N CC(C)CC1CC(C(O)=O)C(=O)O1 InChI=1S/C9H14O4/c1-5(2)3-6-4-7(8(10)11)9(12)13-6/h5-7H,3-4H2,1-2H3,(H,10,11) 5-(2-methylpropyl)-2-oxooxolane-3-carboxylic acid 186.21 131751114 BXGC0002221 5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid C10H16O4 RXLCOVRNIXYZMX-UHFFFAOYSA-N CCCCCC1CC(C(O)=O)C(=O)O1 InChI=1S/C10H16O4/c1-2-3-4-5-7-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12) 2-oxo-5-pentyloxolane-3-carboxylic acid 200.23 131751115 BXGC0002222 alpha-Carboxy-delta-nonalactone C10H16O4 AVHURGYCHVYRHG-UHFFFAOYSA-N CCCCC1CCC(C(O)=O)C(=O)O1 InChI=1S/C10H16O4/c1-2-3-4-7-5-6-8(9(11)12)10(13)14-7/h7-8H,2-6H2,1H3,(H,11,12) 6-butyl-2-oxooxane-3-carboxylic acid 200.23 131751116 BXGC0002223 5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid C10H14O4 KHWZQNGOXILAEN-NSCUHMNNSA-N C\C=C\CCC1CC(C(O)=O)C(=O)O1 InChI=1S/C10H14O4/c1-2-3-4-5-7-6-8(9(11)12)10(13)14-7/h2-3,7-8H,4-6H2,1H3,(H,11,12)/b3-2+ 2-oxo-5-[(3E)-pent-3-en-1-yl]oxolane-3-carboxylic acid 198.22 131751117 BXGC0002224 5-Butyltetrahydro-2-oxo-3-furancarboxylic acid C9H14O4 XCIYLBHMPNYNTF-UHFFFAOYSA-N CCCCC1CC(C(O)=O)C(=O)O1 InChI=1S/C9H14O4/c1-2-3-4-6-5-7(8(10)11)9(12)13-6/h6-7H,2-5H2,1H3,(H,10,11) 5-butyl-2-oxooxolane-3-carboxylic acid 186.21 131751118 BXGC0002225 5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid C14H24O4 DKQLZKCYTLXNBN-UHFFFAOYSA-N CCCCCCCCCC1CC(C(O)=O)C(=O)O1 InChI=1S/C14H24O4/c1-2-3-4-5-6-7-8-9-11-10-12(13(15)16)14(17)18-11/h11-12H,2-10H2,1H3,(H,15,16) 5-nonyl-2-oxooxolane-3-carboxylic acid 256.34 131751119 BXGC0002226 5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid C12H20O4 FCCIDBCBPCNABK-UHFFFAOYSA-N CCCCCCCC1CC(C(O)=O)C(=O)O1 InChI=1S/C12H20O4/c1-2-3-4-5-6-7-9-8-10(11(13)14)12(15)16-9/h9-10H,2-8H2,1H3,(H,13,14) 5-heptyl-2-oxooxolane-3-carboxylic acid 228.28 18371062 BXGC0002227 (2'E,4'Z,8E)-Colneleic acid C18H30O3 HHZKKFXQEIBVEV-CXXUKANQSA-N CCCCC\C=C/C=C/O\C=C\CCCCCCC(O)=O InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/b10-7-,16-13+,17-14+ (8E)-9-[(1E,3Z)-nona-1,3-dien-1-yloxy]non-8-enoic acid 294.43 6441681 BXGC0002228 (2'E,4'Z,7'Z,8E)-Colnelenic acid C18H28O3 OYKAXBUWOIRLGF-VMBRNALUSA-N CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13+,17-14+ (8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoic acid 292.41 6441679 BXGC0002229 Cyclohexaneundecanoic acid C17H32O2 WFTPSUGFEZHCGU-UHFFFAOYSA-N OC(=O)CCCCCCCCCCC1CCCCC1 InChI=1S/C17H32O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h16H,1-15H2,(H,18,19) 11-cyclohexylundecanoic acid 268.43 192796 11Z BXGC0002230 Ethyl decanoate C12H24O2 RGXWDWUGBIJHDO-UHFFFAOYSA-N CCCCCCCCCC(=O)OCC InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3 ethyl decanoate 200.32 8048 CHEMBL3184829 BXGC0002231 2-Decenal C10H18O MMFCJPPRCYDLLZ-CMDGGOBGSA-N CCCCCCC\C=C\C=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+ (2E)-dec-2-enal 154.25 5283345 CHEMBL507518 BXGC0002232 (Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate C15H20O2 KWRUHFXUFNAAJG-PLNGDYQASA-N C\C=C/C#CC#CCCCOC(=O)CC(C)C InChI=1S/C15H20O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,14H,10-13H2,1-3H3/b5-4- (8Z)-dec-8-en-4,6-diyn-1-yl 3-methylbutanoate 232.32 5352705 BXGC0002233 (Z)-2-Decene-4,6,8-triyn-1-ol C10H8O JTVVPVMSFPTJLN-CMDGGOBGSA-N CC#CC#CC#C\C=C\CO InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+ (2E)-dec-2-en-4,6,8-triyn-1-ol 144.17 6365178 BXGC0002234 4-Decenoic acid C10H18O2 XKZKQTCECFWKBN-SREVYHEPSA-N CCCCC\C=C/CCC(O)=O InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6- {[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid 170.25 5312351 BXGC0002235 9-Decenoic acid C10H18O2 KHAVLLBUVKBTBG-UHFFFAOYSA-N OC(=O)CCCCCCCC=C InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12) dec-9-enoic acid 170.25 61743 BXGC0002236 Diatretin 2 C8H3NO2 DMGKNZBGIHCAMP-GQCTYLIASA-N OC(=O)\C=C\C#CC#CC#N InChI=1S/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11)/b6-4+ (2E)-7-cyanohept-2-en-4,6-diynoic acid 145.11 6433188 BXGC0002237 3-Methyl-5-pentyl-2-furanundecanoic acid C21H36O3 QDTBMEGPXZUECM-UHFFFAOYSA-N CCCCCC1=CC(C)=C(CCCCCCCCCCC(O)=O)O1 InChI=1S/C21H36O3/c1-3-4-11-14-19-17-18(2)20(24-19)15-12-9-7-5-6-8-10-13-16-21(22)23/h17H,3-16H2,1-2H3,(H,22,23) 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid 336.51 11056824 BXGC0002238 1-Acetoxy-2-hydroxy-16-heptadecen-4-one C19H34O4 MSSXBCMVFDVFJB-UHFFFAOYSA-N CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC=C InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,19,22H,1,4-16H2,2H3 2-hydroxy-4-oxoheptadec-16-en-1-yl acetate 326.47 56968446 BXGC0002239 1-Acetoxy-2-hydroxy-16-heptadecyn-4-one C19H32O4 HZHSVQVECJXVRP-UHFFFAOYSA-N CC(=O)OCC(O)CC(=O)CCCCCCCCCCCC#C InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,19,22H,4-16H2,2H3 2-hydroxy-4-oxoheptadec-16-yn-1-yl acetate 324.46 6710762 CHEMBL1488011 BXGC0002240 (+)-15,16-Dihydroxyoctadecanoic acid C18H36O4 LSFLNLHTOKKPHT-UHFFFAOYSA-N CCC(O)C(O)CCCCCCCCCCCCCC(O)=O InChI=1S/C18H36O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22) 15,16-dihydroxyoctadecanoic acid 316.48 5312766 BXGC0002241 Adipostatin A C21H36O2 KVVSCMOUFCNCGX-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3 5-pentadecylbenzene-1,3-diol 320.51 76617 CHEMBL98610 BXGC0002242 Glycerol 1,2-dioctacosanoate C59H116O5 YFICNBBIYKTBLK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C59H116O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-58(61)63-56-57(55-60)64-59(62)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57,60H,3-56H2,1-2H3 1-hydroxy-3-(octacosanoyloxy)propan-2-yl octacosanoate 905.55 19421331 BXGC0002243 Glycerol 1,3-dihexadecanoate C35H68O5 GFAZGHREJPXDMH-UHFFFAOYSA-N [H]C(O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3 3-(hexadecanoyloxy)-2-hydroxypropyl hexadecanoate 568.91 68149 CHEMBL2074860 BXGC0002244 Doconexent C22H32O2 MBMBGCFOFBJSGT-KUBAVDMBSA-N CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid 328.49 445580 DB03756 HXA 50210259 CHEMBL367149 BXGC0002245 Catelaidic acid C22H42O2 KJDZDTDNIULJBE-VAWYXSNFSA-N CCCCCCCCCC\C=C\CCCCCCCCCC(O)=O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11+ (11Z)-docos-11-enoic acid 338.57 5312549 BXGC0002246 Methyl (2E,6Z)-dodecadienoate C13H22O2 IYSZVOVZPVKXIJ-OFALOCIGSA-N CCCCC\C=C/CC\C=C\C(=O)OC InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-,12-11+ methyl (2E,6Z)-dodeca-2,6-dienoate 210.31 6438202 BXGC0002247 Ethyl (2E,6Z)-dodecadienoate C14H24O2 AASSLPGKTZCKLS-YILALFFRSA-N CCCCC\C=C/CC\C=C\C(=O)OCC InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h8-9,12-13H,3-7,10-11H2,1-2H3/b9-8-,13-12+ ethyl (2E,6Z)-dodeca-2,6-dienoate 224.34 6438206 BXGC0002248 Dodecanoic acid C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-N CCCCCCCCCCCC(O)=O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) dodecanoic acid 200.32 3893 DB03017 DAO 50180948 CHEMBL108766 BXGC0002249 Methyl dodecanoate C13H26O2 UQDUPQYQJKYHQI-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3 methyl dodecanoate 214.34 8139 CHEMBL1894365 BXGC0002250 2-Dodecanone C12H24O LSKONYYRONEBKA-UHFFFAOYSA-N CCCCCCCCCCC(C)=O InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3 dodecan-2-one 184.32 22556 CHEMBL2228472 BXGC0002251 2-Dodecenal C12H22O SSNZFFBDIMUILS-ZHACJKMWSA-N CCCCCCCCC\C=C\C=O InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+ (2E)-dodec-2-enal 182.3 5283361 CHEMBL2228452 BXGC0002252 Acutoside A C42H68O13 LEQCLUFJRGKLOA-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51) 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 780.98 3832176 BXGC0002253 Elatoside I C48H76O19 YDZWHGJRWMQCDP-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid 957.11 14488082 BXGC0002254 Achyranthoside D C53H82O25 VYVPIFXAYNIMKK-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C53H82O25/c1-48(2)14-16-53(47(70)78-45-35(63)33(61)31(59)25(20-55)73-45)17-15-51(6)22(23(53)18-48)8-9-27-50(5)12-11-28(49(3,4)26(50)10-13-52(27,51)7)74-46-40(77-44-34(62)32(60)30(58)24(19-54)72-44)38(36(64)39(76-46)42(68)69)75-43(37(65)41(66)67)7 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-{[3,4,5-trihyd 1119.2 85112371 BXGC0002255 Achyranthoside C C47H72O20 GNCYMXULNXKROG-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H72O20/c1-42(2)14-16-47(41(61)67-39-30(53)29(52)28(51)23(19-48)63-39)17-15-45(6)21(22(47)18-42)8-9-25-44(5)12-11-26(43(3,4)24(44)10-13-46(25,45)7)64-40-32(55)34(31(54)35(66-40)37(59)60)65-38(33(56)36(57)58)62-20-27(49)50/h8,22-26,28-35,38-40,4 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carbo 957.06 78172884 BXGC0002256 Betavulgaroside IV C41H62O15 FHMLSFRFOXEUGU-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C41H62O15/c1-36(2)14-16-41(35(51)52)17-15-39(6)20(21(41)18-36)8-9-23-38(5)12-11-24(37(3,4)22(38)10-13-40(23,39)7)54-34-27(45)29(26(44)30(56-34)32(49)50)55-33(28(46)31(47)48)53-19-25(42)43/h8,21-24,26-30,33-34,44-46H,9-19H2,1-7H3,(H,42,43)(H,47,48 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid 794.92 53463045 BXGC0002257 Tuberoside B (Ullucus tuberosus) C53H84O23 BQZGQZMBLHLJIO-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-40(74-43-35(62)30(57)24(56)21-69-43)38(65)39(41(75-46)42(66)67)73-44-36(63)33(60)31(58)25(1 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-tr 1089.22 85271453 BXGC0002258 Methyl (E)-2-dodecenoate C13H24O2 YWSDDOFJTUOVMX-VAWYXSNFSA-N CCCCCCCCC\C=C\C(=O)OC InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h11-12H,3-10H2,1-2H3/b12-11+ methyl (2E)-dodec-2-enoate 212.33 637723 BXGC0002259 Ethyl (E)-2-dodecenoate C14H26O2 GZXNVYMVJSTRNI-OUKQBFOZSA-N CCCCCCCCC\C=C\C(=O)OCC InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3/b13-12+ ethyl (2E)-dodec-2-enoate 226.36 11287580 BXGC0002260 Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one C34H66O3 JYPKFERLDBSINL-UHFFFAOYSA-N CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1 InChI=1S/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3 6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one 522.89 131751120 BXGC0002261 5-Heneicosyl-1,3-benzenediol C27H48O2 BLHLKJLSYHEOGY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3 5-henicosylbenzene-1,3-diol 404.67 155461 CHEMBL1795554 BXGC0002262 Palmitone C31H62O UNRFDARCMOHDBJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 hentriacontan-16-one 450.82 94741 BXGC0002263 14-Heptacosanol C27H56O XHGCEYVOGZHRLW-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)CCCCCCCCCCCCC InChI=1S/C27H56O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3 heptacosan-14-ol 396.73 3084559 BXGC0002264 (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate C19H26O3 QTWRNBXHKSYQGK-KMUHKHSISA-N CCCCCCC\C=C\C(O)C#CC#C\C=C/COC(C)=O InChI=1S/C19H26O3/c1-3-4-5-6-7-9-12-15-19(21)16-13-10-8-11-14-17-22-18(2)20/h11-12,14-15,19,21H,3-7,9,17H2,1-2H3/b14-11-,15-12+ (2Z,9E)-8-hydroxyheptadeca-2,9-dien-4,6-diyn-1-yl acetate 302.41 131751121 BXGC0002265 Heptadecanal C17H34O PIYDVAYKYBWPPY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC=O InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3 heptadecanal 254.45 71552 BXGC0002266 (8E,15E)-1,8,15-Heptadecatriene-11,13-diyne C17H22 OJWVHJFAQCYGMT-LPMQCFACSA-N C\C=C/C#CC#CC\C=C\CCCCCC=C InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-4,6,15,17H,1,5,7,9,11,13,16H2,2H3/b6-4-,17-15+ (8E,15Z)-heptadeca-1,8,15-trien-11,13-diyne 226.36 131751122 BXGC0002267 Avocadene C17H34O3 DFEHQWFIOMAGBM-UHFFFAOYSA-N OCC(O)CC(O)CCCCCCCCCCCC=C InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2 heptadec-16-ene-1,2,4-triol 286.45 158573 CHEMBL480091 BXGC0002268 Avocadene 1-acetate C19H36O4 NLBYRERHXBTBBR-UHFFFAOYSA-N CC(=O)OCC(O)CC(O)CCCCCCCCCCCC=C InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h3,18-19,21-22H,1,4-16H2,2H3 2,4-dihydroxyheptadec-16-en-1-yl acetate 328.49 3624980 CHEMBL1443413 BXGC0002269 Avocadene 2-acetate C19H36O4 LUIGTZGBXWZJAX-UHFFFAOYSA-N CC(=O)OC(CO)CC(O)CCCCCCCCCCCC=C InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h3,18-20,22H,1,4-16H2,2H3 1,4-dihydroxyheptadec-16-en-2-yl acetate 328.49 45360032 BXGC0002270 Avocadene 4-acetate C19H36O4 MFLWBVVCOWPUBA-UHFFFAOYSA-N CC(=O)OC(CCCCCCCCCCCC=C)CC(O)CO InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h3,18-20,22H,1,4-16H2,2H3 1,2-dihydroxyheptadec-16-en-4-yl acetate 328.49 45360076 BXGC0002271 (Z)-9-Heptadecenoic acid C17H32O2 QSBYPNXLFMSGKH-CMDGGOBGSA-N CCCCCCC\C=C\CCCCCCCC(O)=O InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+ (9E)-heptadec-9-enoic acid 268.43 5312440 BXGC0002272 Avocadyne 2-acetate C19H34O4 LQFANUWEWSJRJG-UHFFFAOYSA-N CC(=O)OC(CO)CC(O)CCCCCCCCCCCC#C InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h1,18-20,22H,4-16H2,2H3 1,4-dihydroxyheptadec-16-yn-2-yl acetate 326.47 71694412 BXGC0002273 Avocadyne 1-acetate C19H34O4 JAKAZHIACKJNNB-UHFFFAOYSA-N CC(=O)OCC(O)CC(O)CCCCCCCCCCCC#C InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h1,18-19,21-22H,4-16H2,2H3 2,4-dihydroxyheptadec-16-yn-1-yl acetate 326.47 3952079 CHEMBL1396170 BXGC0002274 Avocadyne 4-acetate C19H34O4 FHGZOCAZNHYWAL-UHFFFAOYSA-N CC(=O)OC(CCCCCCCCCCCC#C)CC(O)CO InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23-17(2)21)15-18(22)16-20/h1,18-20,22H,4-16H2,2H3 1,2-dihydroxyheptadec-16-yn-4-yl acetate 326.47 45782986 BXGC0002275 Hexacosanoic acid C26H52O2 XMHIUKTWLZUKEX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28) hexacosanoic acid 396.69 10469 CHEMBL464787 BXGC0002276 Hexadecanal C16H32O NIOYUNMRJMEDGI-UHFFFAOYSA-N CCCCCCCCCCCCCCCC=O InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 hexadecanal 240.42 984 DB03381 CHEMBL1235338 BXGC0002277 Hexadecanedioic acid C16H30O4 QQHJDPROMQRDLA-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCCCC(O)=O InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20) hexadecanedioic acid 286.41 10459 BXGC0002278 Methyl hexadecanoate C17H34O2 FLIACVVOZYBSBS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3 methyl hexadecanoate 270.45 8181 CHEMBL335125 BXGC0002279 Cetyl alcohol C16H34O BXWNKGSJHAJOGX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCO InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 hexadecan-1-ol 242.44 2682 PL3 CHEMBL706 BXGC0002280 2-Hexadecanone C16H32O XCXKZBWAKKPFCJ-UHFFFAOYSA-N CCCCCCCCCCCCCCC(C)=O InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h3-15H2,1-2H3 hexadecan-2-one 240.42 29251 CHEMBL3273568 BXGC0002281 (E)-6-Hexadecenoic acid C16H30O2 NNNVXFKZMRGJPM-ZHACJKMWSA-N CCCCCCCCC\C=C\CCCCC(O)=O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10+ (6E)-hexadec-6-enoic acid 254.41 5282744 BXGC0002282 (E,E)-10-Hydroxy-2,8-decadiene-4,6-diynoic acid C10H8O3 AJSNUBLNFVLJEB-CGXWXWIYSA-N OC\C=C/C#CC#C\C=C\C(O)=O InChI=1S/C10H8O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5-8,11H,9H2,(H,12,13)/b7-5-,8-6+ (2E,8Z)-10-hydroxydeca-2,8-dien-4,6-diynoic acid 176.17 131751124 BXGC0002283 (Z)-Helianthenic acid F C10H10O3 JIPUTTVWDAXSEZ-ALCCZGGFSA-N OC\C=C/C#CC#CCCC(O)=O InChI=1S/C10H10O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,6,8-9H2,(H,12,13)/b7-5- (8Z)-10-hydroxydec-8-en-4,6-diynoic acid 178.18 9543622 BXGC0002284 8-Hydroxy-14,16-hentriacontanedione C31H60O3 RQAJGXOXTHUITK-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC(O)CCCCCCC InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-15-16-18-21-26-30(33)28-31(34)27-23-19-22-25-29(32)24-20-17-8-6-4-2/h29,32H,3-28H2,1-2H3 8-hydroxyhentriacontane-14,16-dione 480.81 71352769 BXGC0002285 Sciadonic acid C20H34O2 PRHHYVQTPBEDFE-VOXUQRCTSA-N CCCCC\C=C\C\C=C\CCCC\C=C/CCCC(O)=O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,16-15- (5Z,11E,14E)-icosa-5,11,14-trienoic acid 306.48 131751125 BXGC0002286 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid C22H30O3 QUVGEKPNSCFQIR-AOSYACOCSA-N OC(=O)C1=C(CCCCCCC\C=C\C\C=C\CC=C)C=CC=C1O InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4+,8-7+ 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzoic acid 342.47 5388781 50248616 CHEMBL464925 BXGC0002287 (R)-2-Hydroxysterculic acid C19H34O3 NIMPMJIXSJYVEO-UHFFFAOYSA-N CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1 InChI=1S/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22) 2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid 310.47 131751126 BXGC0002288 10-Hydroxymyristic acid methyl ester C15H30O3 XWWWWMGJQNMRKX-UHFFFAOYSA-N CCCCC(O)CCCCCCCCC(=O)OC InChI=1S/C15H30O3/c1-3-4-11-14(16)12-9-7-5-6-8-10-13-15(17)18-2/h14,16H,3-13H2,1-2H3 methyl 10-hydroxytetradecanoate 258.4 101533769 BXGC0002289 (??)-(E)-3-Methyl-4-decen-1-ol C11H22O JDCKKTBNCHNHRR-BQYQJAHWSA-N CCCCC\C=C\C(C)CCO InChI=1S/C11H22O/c1-3-4-5-6-7-8-11(2)9-10-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7+ (4E)-3-methyldec-4-en-1-ol 170.29 6428572 BXGC0002290 (S)-14-Methylhexadecanoic acid C17H34O2 FXUKWLSZZHVEJD-UHFFFAOYSA-N CCC(C)CCCCCCCCCCCCC(O)=O InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19) 14-methylhexadecanoic acid 270.45 22207 BXGC0002291 Isopalmitic acid C16H32O2 ZONJATNKKGGVSU-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCC(O)=O InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18) 14-methylpentadecanoic acid 256.42 36247 BXGC0002292 Isopentacosane C25H52 YNQOGIZOCQEUJR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3 2-methyltetracosane 352.68 527459 BXGC0002293 (2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein C13H12O2S UGVHOJSVUOERFS-QXOCYMRCSA-N CS\C=C/C#CCC1=CC=C(O1)\C=C/C=O InChI=1S/C13H12O2S/c1-16-11-4-2-3-6-12-8-9-13(15-12)7-5-10-14/h4-5,7-11H,6H2,1H3/b7-5-,11-4- (2Z)-3-{5-[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-yl]furan-2-yl}prop-2-enal 232.3 131751128 BXGC0002294 2-Methyltricosane C24H50 JNHSEDRFFJZMLH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C24H50/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(2)3/h24H,4-23H2,1-3H3 2-methyltricosane 338.65 283510 BXGC0002295 12-Methyltridecanoic acid C14H28O2 YYVJAABUJYRQJO-UHFFFAOYSA-N CC(C)CCCCCCCCCCC(O)=O InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16) 12-methyltridecanoic acid 228.37 520298 BXGC0002296 12-Methyl-13-tridecanolide C14H26O2 NFNWPPOMMYDNFQ-UHFFFAOYSA-N CC1CCCCCCCCCCC(=O)OC1 InChI=1S/C14H26O2/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)16-12-13/h13H,2-12H2,1H3 13-methyl-1-oxacyclotetradecan-2-one 226.36 534607 BXGC0002297 Glycerol 1-hexadecanoate C19H38O4 QHZLMUACJMDIAE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(O)CO InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 2,3-dihydroxypropyl hexadecanoate 330.5 14900 CHEMBL1078140 BXGC0002298 Glycerol 2-hexadecanoate C19H38O4 BBNYCLAREVXOSG-UHFFFAOYSA-N [H]C(CO)(CO)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3 1,3-dihydroxypropan-2-yl hexadecanoate 330.5 123409 197166 CHEMBL1317070 BXGC0002299 Gibberellin A105 C19H22O5 LFUHRHARIGPIGN-UHFFFAOYSA-N CC12CC(O)CC3(OC1=O)C2C(C(O)=O)C12CC4CCC31C2C4=C InChI=1S/C19H22O5/c1-8-9-3-4-18-12(8)17(18,5-9)11(14(21)22)13-16(2)6-10(20)7-19(13,18)24-15(16)23/h9-13,20H,1,3-7H2,2H3,(H,21,22) 13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.1?,?.01,1?.02,?.02,?]heptadecane-9-carboxylic acid 330.38 131751129 BXGC0002300 Glycerol 1,3-dioctadecanoate 2-hexadecanoate C55H106O6 ZGVGTPFSVCXVNJ-UHFFFAOYSA-N [H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3 2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl octadecanoate 863.43 545567 BXGC0002301 Pentacosanoic acid C25H50O2 MWMPEAHGUXCSMY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27) pentacosanoic acid 382.66 10468 CHEMBL4303190 BXGC0002302 Pentadecanal C15H30O XGQJZNCFDLXSIJ-UHFFFAOYSA-N CCCCCCCCCCCCCCC=O InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3 pentadecanal 226.4 17697 BXGC0002303 12-Ketoporrigenin C27H42O5 AEDBOXCTQDATMF-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(O)CCC5(C)C4CC(=O)C23C)OC11CCC(C)CO1 InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-22(32-27)11-19-17-10-21(29)20-9-16(28)6-7-25(20,3)18(17)12-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3 16',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-10'-one 446.62 73313119 BXGC0002304 Momordenol C29H46O2 MEWYFWRPPPAWSI-UHFFFAOYSA-N CCC(CCC(C)C1C(=O)C=C2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)27-26(31)17-25-23-11-10-21-16-22(30)12-14-28(21,5)24(23)13-15-29(25,27)6/h10,17-20,22-24,27,30H,7-9,11-16H2,1-6H3 14-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-7,11-dien-13-one 426.67 85724901 BXGC0002305 2-Pentadecanone C15H30O CJPNOLIZCWDHJK-UHFFFAOYSA-N CCCCCCCCCCCCCC(C)=O InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3 pentadecan-2-one 226.4 61303 CHEMBL3273567 BXGC0002306 1-Pentadecene C15H30 PJLHTVIBELQURV-UHFFFAOYSA-N CCCCCCCCCCCCCC=C InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3 pentadec-1-ene 210.4 25913 BXGC0002307 (E)-7-Pentadecene C15H30 ZXFYKYSBFXNVIG-FYWRMAATSA-N CCCCCCC\C=C\CCCCCC InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3/b15-13+ (7E)-pentadec-7-ene 210.4 5352968 BXGC0002308 2-Pentylfuran C9H14O YVBAUDVGOFCUSG-UHFFFAOYSA-N CCCCCC1=CC=CO1 InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3 2-pentylfuran 138.21 19602 CHEMBL3182720 BXGC0002309 6-Pentyl-2H-pyran-2-one C10H14O2 MAUFTTLGOUBZNA-UHFFFAOYSA-N CCCCCC1=CC=CC(=O)O1 InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3 6-pentyl-2H-pyran-2-one 166.22 33960 CHEMBL503899 BXGC0002310 Gibberellin A108 C19H22O5 APBPHWLOGNJBLH-UHFFFAOYSA-N CC12CCCC3(OC1=O)C2C(C(O)=O)C12CC4CC(O)C31C2C4=C InChI=1S/C19H22O5/c1-8-9-6-10(20)19-12(8)17(19,7-9)11(14(21)22)13-16(2)4-3-5-18(13,19)24-15(16)23/h9-13,20H,1,3-7H2,2H3,(H,21,22) 3-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxahexacyclo[9.3.2.1?,?.01,1?.02,?.02,?]heptadecane-9-carboxylic acid 330.38 131751131 BXGC0002311 Neotussilagolactone C21H28O4 DGIQURYKMOLFSK-VERMXVBFSA-N CC\C(C)=C\C(=O)OC1C=C(C(C)C)C2C(COC(=O)\C2=C/C)C1=C InChI=1S/C21H28O4/c1-7-13(5)9-19(22)25-18-10-16(12(3)4)20-15(8-2)21(23)24-11-17(20)14(18)6/h8-10,12,17-18,20H,6-7,11H2,1-5H3/b13-9+,15-8- (4Z)-4-ethylidene-8-methylidene-3-oxo-5-(propan-2-yl)-3,4,4a,7,8,8a-hexahydro-1H-2-benzopyran-7-yl (2E)-3-methylpent-2-enoate 344.44 131751132 BXGC0002312 Eicosapentaenoic acid C20H30O2 JAZBEHYOTPTENJ-IKHGVYGUSA-N CC\C=C/C\C=C/C\C=C\C\C=C/C\C=C/CCCC(O)=O InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9+,13-12-,16-15- (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid 302.45 101408068 BXGC0002313 5-Octadecynoic acid C18H32O2 GDBJCCBRRCYCEG-UHFFFAOYSA-N CCCCCCCCCCCCC#CCCCC(O)=O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-12,15-17H2,1H3,(H,19,20) octadec-5-ynoic acid 280.45 5312694 BXGC0002314 (9Z,11E,13E,15Z)-4-Oxo-9,11,13,15-octadecatetraenoic acid C18H26O3 ZYOSGENSARGRME-WYVWLRFESA-N CC\C=C/C=C/C=C\C=C\CCCCC(=O)CCC(O)=O InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h3-10H,2,11-16H2,1H3,(H,20,21)/b4-3-,6-5+,8-7-,10-9+ (9E,11Z,13E,15Z)-4-oxooctadeca-9,11,13,15-tetraenoic acid 290.4 131751133 BXGC0002315 9,10-Epoxy-12,15-octadecadienoic acid C18H30O3 JTEGNNHWOIJBJZ-ZJSQCTGTSA-N CC\C=C/C\C=C/CC1OC1CCCCCCCC(O)=O InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,16-17H,2,5-6,8-9,11-15H2,1H3,(H,19,20)/b4-3-,10-7- 8-{3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl}octanoic acid 294.43 16061060 BXGC0002316 Coronaric acid C18H32O3 FBUKMFOXMZRGRB-JXMROGBWSA-N CCCCC\C=C\CC1OC1CCCCCCCC(O)=O InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+ 8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoic acid 296.44 5283018 50280210 CHEMBL28484 BXGC0002317 8-Hydroxy-5,6-octadienoic acid C8H12O3 LNDWPMYWLUFZEI-UHFFFAOYSA-N OCC=C=CCCCC(O)=O InChI=1S/C8H12O3/c9-7-5-3-1-2-4-6-8(10)11/h1,5,9H,2,4,6-7H2,(H,10,11) 8-hydroxyocta-5,6-dienoic acid 156.18 54042244 BXGC0002318 (Z,Z)-3,6-Dodecadien-1-ol C12H22O WVTVMLXNKUWGBH-AVQMFFATSA-N CCCCC\C=C\C\C=C\CCO InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h6-7,9-10,13H,2-5,8,11-12H2,1H3/b7-6+,10-9+ (3E,6E)-dodeca-3,6-dien-1-ol 182.3 12352610 BXGC0002319 2-Hydroxylinolenic acid C18H30O3 JQXGCBKGIBTCHY-FVCZIJCZSA-N CC\C=C/C\C=C/C\C=C\CCCCCCC(O)C(O)=O InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/b4-3-,7-6-,10-9+ (9E,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoic acid 294.43 131751135 BXGC0002320 Trierucin C69H128O6 XDSPGKDYYRNYJI-UCTUUELPSA-N CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C\CCCCCCCC InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31- 1-[(13E)-docos-13-enoyloxy]-3-[(13Z)-docos-13-enoyloxy]propan-2-yl (13E)-docos-13-enoate 1053.75 131751136 BXGC0002321 Tripetroselinin C57H104O6 SEMJUQWPYRYUOY-GMHCBVOVSA-N CCCCCCCCCCC\C=C\CCCCC(=O)OCC(COC(=O)CCCC\C=C\CCCCCCCCCCC)OC(=O)CCCC\C=C\CCCCCCCCCCC InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h34-39,54H,4-33,40-53H2,1-3H3/b37-34+,38-35+,39-36+ 1,3-bis[(6E)-octadec-6-enoyloxy]propan-2-yl (6E)-octadec-6-enoate 885.43 5810914 BXGC0002322 5,10-Pentadecadien-1-ol C15H28O KKBFAANQNYGLKU-RINXSNKBSA-N CCCC\C=C\CCC\C=C\CCCCO InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h5-6,10-11,16H,2-4,7-9,12-15H2,1H3/b6-5+,11-10+ (5E,10E)-pentadeca-5,10-dien-1-ol 224.38 6536885 BXGC0002323 Neoacrimarine F C29H25NO9 VMABFFUJXPHEJX-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1 InChI=1S/C29H25NO9/c1-29(2)28(35)27(22-19(39-29)9-5-13-6-10-20(33)37-25(13)22)38-26-17(31)8-7-15-23(26)30(3)16-11-14(36-4)12-18(32)21(16)24(15)34/h5-12,27-28,31-32,35H,1-4H3 1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10-methyl-9,10-dihydroacridin-9-one 531.51 131751137 BXGC0002324 Glycerol 1,3-di-(9Z-octadecenoate) 2-(9Z,12Z-octadecadienoate) C57H102O6 UBFOEWXGSAZLKS-UEXXDPPDSA-N CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,54H,4-17,19-20,22-24,31-53H2,1-3H3/b21-18+ 1,3-bis[(9E)-octadec-9-enoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate 883.42 15607291 BXGC0002325 Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-octadecanoate C57H102O6 FGNXNKQAEKNDNA-LQHMVQCRSA-N CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,54H,4-15,18,21-24,27,30-53H2,1 3-[(9E,12E)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoate 883.42 15607292 BXGC0002326 Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-(9Z-octadecenoate) C57H100O6 VVEBTVMJPTZDHO-XUVHLPINSA-N CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-30,54H,4-15,17,20,22-24,31-53H2,1-3H3/b 1-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate 881.4 6015477 BXGC0002327 Glycerol 2,3-di-(9Z-octadecenoate) 1-hexadecanoate C55H102O6 PPTGNVIVNZLPPS-NBHCHVEOSA-N CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COC(=O)CCCCCCC\C=C\CCCCCCCC InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25+,28-26+ 2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate 859.39 5845776 BXGC0002328 Glycerol 1,2-di-(9Z,12Z-octadecadienoate) 3-hexadecanoate C55H98O6 LXAWUIOWWNQCQA-OZBINYCYSA-N CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20- 1-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propan-2-yl (9E,12E)-octadeca-9,12-dienoate 855.36 5883927 BXGC0002329 Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-hexadecanoate C55H98O6 KRVYYALDCAWYEF-OZBINYCYSA-N CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3/b19-16+,20- 2-(hexadecanoyloxy)-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate 855.36 15607289 BXGC0002330 Glycerol 1,2-dihexadecanoate 3-(9Z-octadecenoate) C53H100O6 YHMDGPZOSGBQRH-OCEACIFDSA-N CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h25-26,50H,4-24,27-49H2,1-3H3/b26-25+ 2,3-bis(hexadecanoyloxy)propyl (9E)-octadec-9-enoate 833.36 6019286 BXGC0002331 Glycerol 1,2-di-(9Z-octadecenoate) 3-tetradecanoate C53H98O6 AFLXUGKIZQFJJI-OWUYFMIJSA-N CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h24-27,50H,4-23,28-49H2,1-3H3/b26-24+,27-25+ 1-[(9E)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (9E)-octadec-9-enoate 831.34 87173396 BXGC0002332 Glycerol 1,2-dihexadecanoate 3-(9Z,12Z-octadecadienoate) C53H98O6 MTWYSKGJIDFSRC-GUKKWNCZSA-N CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16+,26-25+ 2,3-bis(hexadecanoyloxy)propyl (9E,12E)-octadeca-9,12-dienoate 831.34 15607876 BXGC0002333 Glycerol 1,3-dihexadecanoate 2-(9Z,12Z-octadecadienoate) C53H98O6 HTGAUBMLVQRATC-GUKKWNCZSA-N CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16+,26-25+ 1,3-bis(hexadecanoyloxy)propan-2-yl (9E,12E)-octadeca-9,12-dienoate 831.34 13783386 BXGC0002334 Glycerol 1,3-ditetradecanoate 2-(9Z-octadecenoate) C49H92O6 KMMOOAFQVREVIF-WCWDXBQESA-N CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC InChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-23-24-25-28-31-34-37-40-43-49(52)55-46(44-53-47(50)41-38-35-32-29-26-20-17-14-11-8-5-2)45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3/h23-24,46H,4-22,25-45H2,1-3H3/b24-23+ 1,3-bis(tetradecanoyloxy)propan-2-yl (9E)-octadec-9-enoate 777.25 14866489 BXGC0002335 Glycerol 1,2-didodecanoate 3-tetradecanoate C41H78O6 SMUUMIRCIBXLGI-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC InChI=1S/C41H78O6/c1-4-7-10-13-16-19-20-23-25-28-31-34-40(43)46-37-38(47-41(44)35-32-29-26-22-18-15-12-9-6-3)36-45-39(42)33-30-27-24-21-17-14-11-8-5-2/h38H,4-37H2,1-3H3 2,3-bis(dodecanoyloxy)propyl tetradecanoate 667.05 4589033 BXGC0002336 Glycerol trioctanoate C27H50O6 VLPFTAMPNXLGLX-UHFFFAOYSA-N [H]C(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)OC(=O)CCCCCCC InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3 1,3-bis(octanoyloxy)propan-2-yl octanoate 470.68 10850 CHEMBL1406148 BXGC0002337 3,4-Dimethyl-5-pentyl-2-furanundecanoic acid C22H38O3 MCTXSZNBSIMKTO-UHFFFAOYSA-N CCCCCC1=C(C)C(C)=C(CCCCCCCCCCC(O)=O)O1 InChI=1S/C22H38O3/c1-4-5-12-15-20-18(2)19(3)21(25-20)16-13-10-8-6-7-9-11-14-17-22(23)24/h4-17H2,1-3H3,(H,23,24) 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoic acid 350.54 13963867 BXGC0002338 5-Hexyltetrahydro-2-furanoctanoic acid C18H34O3 AQIVDANQKWQSRX-UHFFFAOYSA-N CCCCCCC1CCC(CCCCCCCC(O)=O)O1 InChI=1S/C18H34O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) 8-(5-hexyloxolan-2-yl)octanoic acid 298.46 53656633 BXGC0002339 10-Undecenal C11H20O OFHHDSQXFXLTKC-UHFFFAOYSA-N C=CCCCCCCCCC=O InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2 undec-10-enal 168.28 8187 CHEMBL3185269 BXGC0002340 1-O-beta-D-Glucopyranosyl-2,3-di-O-(8-hexadecenoyl)glycerol C41H74O10 LJGDLFGTFICYEJ-YTEMWHBBSA-N CCCCCCC\C=C\CCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC\C=C\CCCCCCC InChI=1S/C41H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,34-35,38-42,45-47H,3-14,19-33H2,1-2H3/b17-15+,18-16+ 1-[(8E)-hexadec-8-enoyloxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl (8E)-hexadec-8-enoate 727.02 131751139 BXGC0002341 1,2-Di-O-(8-hexadecenoyl)-3-O-(6-sulfoquinovopyranosyl)glycerol C41H74O12S JAJQHMCAOZKADN-YTEMWHBBSA-N CCCCCCC\C=C\CCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C\CCCCCCC InChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,34-35,38-41,44-46H,3-14,19-33H2,1-2H3,(H,47,48,49)/b17-15+,18-16+ (6-{2,3-bis[(8E)-hexadec-8-enoyloxy]propoxy}-3,4,5-trihydroxyoxan-2-yl)methanesulfonic acid 791.08 131751140 BXGC0002342 Neoacrimarine G C29H25NO8 MNOCITGIWBOSNH-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=CC=C1 InChI=1S/C29H25NO8/c1-29(2)28(34)27(23-19(38-29)10-8-14-9-11-21(32)37-26(14)23)36-20-7-5-6-16-24(20)30(3)17-12-15(35-4)13-18(31)22(17)25(16)33/h5-13,27-28,31,34H,1-4H3 1-hydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-10-methyl-9,10-dihydroacridin-9-one 515.51 131751141 BXGC0002343 Rollitacin C37H66O8 SWLPIUHJTSWWOJ-UHFFFAOYSA-N CCCCCC(O)C(O)CCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-13-18-29(38)30(39)20-16-21-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)19-15-12-10-8-6-5-7-9-11-14-17-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3 3-(13-hydroxy-13-{5-[5-(1,5,6-trihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one 638.92 3808420 BXGC0002344 Annosquamosin A C22H34O4 FCHGRGOUMXZTFS-QZRFJHGNSA-N CC(=O)OC[C@]1(O)CC23C[C@@H]1CCC2[C@]1(C)CCC[C@@](C)(C=O)C1CC3 InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3/t16-,17?,18?,19-,20+,21?,22+/m0/s1 [(5R,9S,13S,14S)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecan-14-yl]methyl acetate 362.5 469215 BXGC0002345 Cyclolinopeptide B C56H83N9O9S BRDMGDLQYNAXNM-UHFFFAOYSA-N CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCSC)NC1=O)C(C)CC)C(C)C InChI=1S/C56H83N9O9S/c1-10-35(7)46-54(72)57-39(26-29-75-9)48(66)58-40(30-33(3)4)50(68)63-47(36(8)11-2)56(74)65-28-19-25-44(65)55(73)64-27-18-24-43(64)52(70)60-41(31-37-20-14-12-15-21-37)49(67)59-42(32-38-22-16-13-17-23-38)51(69)61-45(34(5)6)53(71)62-46/h1 24,27-dibenzyl-9,18-bis(butan-2-yl)-12-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-21-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.03,?]tritriacontane-2,8,11,14,17,20,23,26,29-nonone 1058.39 BXGC0002346 Chinenoside IV C50H80O23 VUAXPLNAPPGWDL-UHFFFAOYSA-N CC(COC1OC(CO)C(O)C(O)C1O)CC(CO)C1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(OC3OCC(O)C(O)C3O)C(O)C2O)O1 InChI=1S/C50H80O23/c1-19(15-65-46-41(63)37(59)36(58)31(14-52)71-46)9-21(13-51)43-20(2)33-30(70-43)12-25-23-11-27(53)26-10-22(5-7-49(26,3)24(23)6-8-50(25,33)4)69-48-42(64)38(60)44(73-47-40(62)35(57)29(55)17-67-47)32(72-48)18-68-45-39(61)34(56)28(54)16-66-4 16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-6-(1-hydroxy-4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentan-2-yl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?] 1049.16 131751142 BXGC0002347 Chinenoside V C45H72O19 WDTQKOJLOMDSGJ-UHFFFAOYSA-N CC(COC1OC(CO)C(O)C(O)C1O)CC(CO)C1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)O1 InChI=1S/C45H72O19/c1-18(15-58-42-38(56)35(53)33(51)29(14-47)63-42)9-20(13-46)40-19(2)31-28(62-40)12-24-22-11-26(48)25-10-21(5-7-44(25,3)23(22)6-8-45(24,31)4)61-43-39(57)36(54)34(52)30(64-43)17-60-41-37(55)32(50)27(49)16-59-41/h18,20-25,27-39,41-43,46-47, 6-(1-hydroxy-4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentan-2-yl)-7,9,13-trimethyl-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-6-en-19-one 917.04 131751143 BXGC0002348 Glycerol 1,3-di-(9Z-octadecenoate) 2-octadecanoate C57H106O6 KGSBKZXRGYMKBT-XQHINZDJSA-N CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\CCCCCCCC)COC(=O)CCCCCCC\C=C\CCCCCCCC InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,54H,4-24,27,30-53H2,1-3H3/b28-25+,29-26+ 3-[(9E)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propyl (9E)-octadec-9-enoate 887.45 15607297 BXGC0002349 Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate C59H112O6 OCYFAHIHWCVZKS-TVKQRKNISA-N CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h27,31,56H,4-26,28-30,32-55H2,1-3H3/b31-27+ 2-[(9E)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl icosanoate 917.52 14325559 BXGC0002350 Glycerol 1,2-di-(9Z-octadecenoate) 3-octadecanoate C57H106O6 RYNHWWNZNIGDAQ-WGSDILPMSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,54H,4-24,26,29,31-53H2,1-3H3/b28-25+,30-27 1-[(9E)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate 887.45 6182417 BXGC0002351 4-Dodecyl-gamma-butyrolactone C16H30O2 SRIFJCOBFTWCTM-UHFFFAOYSA-N CCCCCCCCCCCCC1CCC(=O)O1 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-16(17)18-15/h15H,2-14H2,1H3 5-dodecyloxolan-2-one 254.41 97747 BXGC0002352 Chlorophyll b C55H70MgN4O6 NSMUHPMZFPKNMZ-HXAPHQIMSA-M CCC1=C(C=O)C2=[N]3C1=CC1=C(C)C4=C5N1[Mg]31N3C(=CC6=[N]1C(C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C6C)=C5C(C(=O)OC)C4=O)C(C)=C(C=C)C3=C2 InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,1 (5R,22S,23S)-17-ethenyl-12-ethyl-13-formyl-5-(methoxycarbonyl)-8,18,22-trimethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4, 907.47 BXGC0002353 Protochlorophyllide C35H30MgN4O5 YXBIPIDDNARELO-UAVVDGTISA-L COC(=O)C1C(=O)C2=C3N4C(C=C5C(C=C)=C(C)C6=[N]5[Mg]44N5C(=CC7=[N]4C(C(CCC(O)=O)=C7C)=C13)C(C)=C(C=C)C5=C6)=C2C InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12 (5R)-23-(2-carboxyethyl)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3(7),4(24),8,10,12,14(26), 610.94 BXGC0002354 Phaeophorbide b C35H34N4O6 PROPHBCDMQAJMH-DZJPEQLASA-N CCC1=C(C=O)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(C(C(=O)OC)C3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36,39H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11-,24-12-,25-13-,26-12-,27-1 3-[16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.11?,13.11?,1?.02,?]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoic acid 606.67 BXGC0002355 Methyl phaeophorbide b C36H36N4O6 NUQASTRTTSQPAJ-GLLTXCFPSA-N CCC1=C(C=O)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(C(C(=O)OC)C3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(=O)OC InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,37,40H,1,9-11H2,2-7H3/b23-12-,24-12-,25-13-,26-14-,27-13-,28-14-,33-3 methyl 16-ethenyl-11-ethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.11?,13.11?,1?.02,?]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate 620.69 BXGC0002356 Pyrophaeophorbide a C33H34N4O3 IEGUQQKIFBYXLG-KCRGODDBSA-N CCC1=C(C)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(CC3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22- 3-{16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.11?,13.11?,1?.02,?]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoic acid 534.65 BXGC0002357 (3Z,6Z)-3,6-Nonadienal C9H14O FIDBXHOCOXRPRO-CWWKMNTPSA-N CC\C=C/C\C=C/CC=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6- (3Z,6Z)-nona-3,6-dienal 138.21 5352808 BXGC0002358 Allitridin C6H10S3 UBAXRAHSPKWNCX-UHFFFAOYSA-N C=CCSSSCC=C InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 bis(prop-2-en-1-yl)trisulfane 178.34 16315 50318454 CHEMBL123040 BXGC0002359 Ethyl (4Z)-4,7-octadienoate C10H16O2 LNOWXPKCCJROHI-VOTSOKGWSA-N CCOC(=O)CC\C=C\CC=C InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6+ ethyl (4E)-octa-4,7-dienoate 168.23 5352798 BXGC0002360 Garcinia acid C6H8O8 ZMJBYMUCKBYSCP-UHFFFAOYSA-N OC(C(O)=O)C(O)(CC(O)=O)C(O)=O InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13) 1,2-dihydroxypropane-1,2,3-tricarboxylic acid 208.12 123908 CHEMBL2007728 BXGC0002361 1-Pentanesulfenothioic acid C5H12S2 DPLYGYOSWLFGGY-UHFFFAOYSA-N CCCCCSS InChI=1S/C5H12S2/c1-2-3-4-5-7-6/h6H,2-5H2,1H3 pentane-1-dithioperoxol 136.28 21251947 BXGC0002362 Methyl pentyl disulfide C6H14S2 VDJXDNLYBDHPHP-UHFFFAOYSA-N CCCCCSSC InChI=1S/C6H14S2/c1-3-4-5-6-8-7-2/h3-6H2,1-2H3 1-(methyldisulfanyl)pentane 150.31 522459 BXGC0002363 N-Acetyl-2,3-dihydro-1H-pyrrole C6H9NO CMFWLOPIOWBYCM-UHFFFAOYSA-N CC(=O)N1CCC=C1 InChI=1S/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3 1-(2,3-dihydro-1H-pyrrol-1-yl)ethan-1-one 111.14 10909522 BXGC0002364 Acutoside B C58H94O25 SNUYYOZIHXZPOM-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C58H94O25/c1-24-44(80-47-41(70)34(63)27(61)22-74-47)40(69)43(72)48(76-24)81-45-35(64)28(62)23-75-50(45)83-52(73)58-17-15-53(2,3)19-26(58)25-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-57(32,8)56(25,7)16-18-58)79-51-46(39(68)37(66)30(21-60)78-51)82-4 3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7 1191.35 3536509 BXGC0002365 Acutoside D C63H102O29 GGJRZIMZYBAXEM-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O InChI=1S/C63H102O29/c1-25-47(88-52-46(79)48(30(68)24-82-52)89-51-43(76)36(69)28(66)22-81-51)42(75)45(78)53(84-25)90-49-37(70)29(67)23-83-55(49)92-57(80)63-17-15-58(2,3)19-27(63)26-9-10-34-60(6)13-12-35(59(4,5)33(60)11-14-62(34,8)61(26,7)16-18-63)87-56-50( 3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-he 1323.47 4353789 BXGC0002366 Acutoside F C63H102O29 CGMMPQTXKGHQLK-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(OC2OCC(O)C(O)C2O)C1OC1OCC(O)C(O)C1O InChI=1S/C63H102O29/c1-25-47(88-51-43(76)36(69)28(66)22-81-51)48(89-52-44(77)37(70)29(67)23-82-52)46(79)54(84-25)90-49-38(71)30(68)24-83-55(49)92-57(80)63-17-15-58(2,3)19-27(63)26-9-10-34-60(6)13-12-35(59(4,5)33(60)11-14-62(34,8)61(26,7)16-18-63)87-56-50( 4,5-dihydroxy-3-({3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b, 1323.47 131751146 BXGC0002367 Acutoside G C68H110O33 QWABEDSRNSIDQD-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(OC2OCC(O)C(O)C2O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O InChI=1S/C68H110O33/c1-26-50(96-57-48(85)51(32(74)25-90-57)97-55-45(82)38(75)29(71)22-88-55)52(98-56-46(83)39(76)30(72)23-89-56)49(86)59(92-26)99-53-40(77)31(73)24-91-60(53)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67( 3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan 1455.58 4555947 BXGC0002368 Cohibin A C35H64O4 GFUJWCRMULHYHE-QOCHGBHMSA-N CCCCCCCCCCCC\C=C/CCC(O)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H64O4/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)39-35(32)38/h19,22,30-31,33-34,36-37H,3-18,20-21,23-29H2,1-2H3/b22-19- 3-[(17Z)-13,14-dihydroxytriacont-17-en-1-yl]-5-methyl-2,5-dihydrofuran-2-one 548.88 131751147 BXGC0002369 Cohibin B C35H64O4 UYPWFMBFXBCPAC-QOCHGBHMSA-N CCCCCCCCCCCCCC\C=C/CCC(O)C(O)CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33(36)34(37)29-26-23-20-17-16-18-21-24-27-32-30-31(2)39-35(32)38/h19,22,30-31,33-34,36-37H,3-18,20-21,23-29H2,1-2H3/b22-19- 3-[(15Z)-11,12-dihydroxytriacont-15-en-1-yl]-5-methyl-2,5-dihydrofuran-2-one 548.88 131751148 BXGC0002370 Muconin C37H66O7 AQGAHXFRKSQXSN-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C1CCCC(O1)C(O)CCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-13-16-21-32(40)34-24-25-36(44-34)35-23-18-22-33(43-35)31(39)20-17-14-11-12-15-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3 3-(2,10-dihydroxy-10-{6-[5-(1-hydroxytridecyl)oxolan-2-yl]oxan-2-yl}decyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 85083740 BXGC0002371 Mucoxin C37H66O7 DVOUJRUFCBNRQW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)C1CC(O)C(O1)C1CCC(O1)C(O)CCCCCC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-31(39)35-27-32(40)36(44-35)34-25-24-33(43-34)30(38)22-20-17-18-21-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3 3-(6-hydroxy-6-{5-[3-hydroxy-5-(1-hydroxyoctadecyl)oxolan-2-yl]oxolan-2-yl}hexyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 72987457 BXGC0002372 3-Formyl-6-hydroxyindole C9H7NO2 FAFBOYSDWMRMLQ-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(C=O)=CN2 InChI=1S/C9H7NO2/c11-5-6-4-10-9-3-7(12)1-2-8(6)9/h1-5,10,12H 6-hydroxy-1H-indole-3-carbaldehyde 161.16 10103438 CHEMBL465344 BXGC0002373 6-Hydroxy-1H-indole-3-acetamide C10H10N2O2 PGXXGODNTPWQHZ-UHFFFAOYSA-N NC(=O)CC1=CNC2=C1C=CC(O)=C2 InChI=1S/C10H10N2O2/c11-10(14)3-6-5-12-9-4-7(13)1-2-8(6)9/h1-2,4-5,12-13H,3H2,(H2,11,14) 2-(6-hydroxy-1H-indol-3-yl)acetamide 190.2 286538 CHEMBL449280 BXGC0002374 Taurine C2H7NO3S XOAAWQZATWQOTB-UHFFFAOYSA-N NCCS(O)(=O)=O InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) 2-aminoethane-1-sulfonic acid 125.15 1123 DB01956 TAU 50357220 CHEMBL239243 BXGC0002375 2,2,6,6-Tetramethyl-4-piperidinone C9H17NO JWUXJYZVKZKLTJ-UHFFFAOYSA-N CC1(C)CC(=O)CC(C)(C)N1 InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3 2,2,6,6-tetramethylpiperidin-4-one 155.24 13220 CHEMBL117614 BXGC0002376 (E,E)-2,4-Hexadienedial C6H6O2 NDCAAPXLWRAESY-HSFFGMMNSA-N O=C\C=C\C=C/C=O InChI=1S/C6H6O2/c7-5-3-1-2-4-6-8/h1-6H/b3-1-,4-2+ (2Z,4E)-hexa-2,4-dienedial 110.11 11412357 BXGC0002377 1H-Indol-3-ylacetyl-myo-inositol C16H19NO7 XUACNUJFOIKYPQ-BKQXGZDCSA-N O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=CNC3=CC=CC=C23)[C@H](O)[C@@H]1O InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1 (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(1H-indol-3-yl)acetate 337.32 BXGC0002378 N-(2-Hydroxyisobutyl)-2,4,8,10,12-tetradecapentaenamide C18H27NO2 CRPPMKFSMRODIQ-FMBIJHKPSA-N C\C=C\C=C\C=C\CC\C=C\C=C\C(=O)NCC(C)(C)O InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+ (2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide 289.41 14135316 CHEMBL3086845 BXGC0002379 N-Isobutyl-2,4,8,10,12-tetradecapentaenamide C18H27NO KVUKDCFEXVWYBN-FMBIJHKPSA-N C\C=C\C=C\C=C\CC\C=C\C=C\C(=O)NCC(C)C InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+ (2E,4E,8E,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide 273.41 5318518 CHEMBL3086844 BXGC0002380 1,2,4,5-Tetrathiane C2H4S4 VXTWQLLUXWBOGW-UHFFFAOYSA-N C1SSCSS1 InChI=1S/C2H4S4/c1-3-5-2-6-4-1/h1-2H2 1,2,4,5-tetrathiane 156.31 520409 BXGC0002381 S-Methyl thioacetate C3H6OS OATSQCXMYKYFQO-UHFFFAOYSA-N CSC(C)=O InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3 1-(methylsulfanyl)ethan-1-one 90.14 73750 BXGC0002382 1,2,3-Propanetricarboxylic acid C6H8O6 KQTIIICEAUMSDG-UHFFFAOYSA-N OC(=O)CC(CC(O)=O)C(O)=O InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12) propane-1,2,3-tricarboxylic acid 176.12 14925 DB04562 TRC 50119563 CHEMBL1236394 BXGC0002383 3,5,5-Trimethyl-1-hexanol C9H20O BODRLKRKPXBDBN-UHFFFAOYSA-N CC(CCO)CC(C)(C)C InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3 3,5,5-trimethylhexan-1-ol 144.25 18938 CHEMBL3187919 BXGC0002384 3,5,5-Trimethyl-2-cyclohexen-1-one C9H14O HJOVHMDZYOCNQW-UHFFFAOYSA-N CC1=CC(=O)CC(C)(C)C1 InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 3,5,5-trimethylcyclohex-2-en-1-one 138.21 6544 CHEMBL1882894 BXGC0002385 2,4,4-Trimethylcyclopentanone C8H14O OXTQEWUBDTVSFB-UHFFFAOYSA-N CC1CC(C)(C)CC1=O InChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3 2,4,4-trimethylcyclopentan-1-one 126.2 107324 BXGC0002386 2,5-Dihydro-2,4,5-trimethyloxazole C6H11NO YFSGRMONVCFYTC-UHFFFAOYSA-N CC1OC(C)C(C)=N1 InChI=1S/C6H11NO/c1-4-5(2)8-6(3)7-4/h5-6H,1-3H3 2,4,5-trimethyl-2,5-dihydro-1,3-oxazole 113.16 31492 CHEMBL3188899 BXGC0002387 3-Deoxy-D-arabinitol C5H12O4 VHDMXHLHMMROPO-UHFFFAOYSA-N OCC(O)CC(O)CO InChI=1S/C5H12O4/c6-2-4(8)1-5(9)3-7/h4-9H,1-3H2 pentane-1,2,4,5-tetrol 136.15 14865845 BXGC0002388 Solamine C12H29N3 QUMHDXJIDPCZCB-UHFFFAOYSA-N CN(C)CCCCNCCCCN(C)C InChI=1S/C12H29N3/c1-14(2)11-7-5-9-13-10-6-8-12-15(3)4/h13H,5-12H2,1-4H3 (4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine 215.38 547280 BXGC0002389 N-Heptanoylsolamine C19H41N3O PPWRHGUJPRPAQC-UHFFFAOYSA-N CCCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C InChI=1S/C19H41N3O/c1-6-7-8-9-14-19(23)22(17-12-10-15-20(2)3)18-13-11-16-21(4)5/h6-18H2,1-5H3 N,N-bis[4-(dimethylamino)butyl]heptanamide 327.55 131751149 BXGC0002390 Spermine C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 (3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine 202.34 1103 DB00127 SPM 79403 CHEMBL23194 BXGC0002391 4-Hydroxy-2-oxobutanoic acid C4H6O4 PUWWONYMIXRVQF-UHFFFAOYSA-N OCCC(=O)C(O)=O InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h5H,1-2H2,(H,7,8) 4-hydroxy-2-oxobutanoic acid 118.09 11963036 VGX BXGC0002392 Pentanal C5H10O HGBOYTHUEUWSSQ-UHFFFAOYSA-N CCCCC=O InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 pentanal 86.13 8063 DB01919 PTL 50028837 CHEMBL18602 BXGC0002393 Methyl pentanoate C6H12O2 HNBDRPTVWVGKBR-UHFFFAOYSA-N CCCCC(=O)OC InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3 methyl pentanoate 116.16 12206 BXGC0002394 Pentanoic acid C5H10O2 NQPDZGIKBAWPEJ-UHFFFAOYSA-N CCCCC(O)=O InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) pentanoic acid 102.13 7991 DB02406 LEA CHEMBL268736 BXGC0002395 1-Phenyl-1-pentanone C11H14O XKGLSKVNOSHTAD-UHFFFAOYSA-N CCCCC(=O)C1=CC=CC=C1 InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 1-phenylpentan-1-one 162.23 66093 CHEMBL372105 BXGC0002396 Ethoxyacetic acid C4H8O3 YZGQDNOIGFBYKF-UHFFFAOYSA-N CCOCC(O)=O InChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6) 2-ethoxyacetic acid 104.1 12301 CHEMBL1159929 BXGC0002397 4-Ethoxy-gamma-butyrolactone C6H10O3 RGFKJRWDZOGFEG-UHFFFAOYSA-N CCOC1CCC(=O)O1 InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3 5-ethoxyoxolan-2-one 130.14 356063 BXGC0002398 N-Ethylacetamide C4H9NO PMDCZENCAXMSOU-UHFFFAOYSA-N CCNC(C)=O InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6) N-ethylacetamide 87.12 12253 BXGC0002399 Ethyl acetoacetate C6H10O3 XYIBRDXRRQCHLP-UHFFFAOYSA-N CCOC(=O)CC(C)=O InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 ethyl 3-oxobutanoate 130.14 8868 EAC CHEMBL169176 BXGC0002400 Ethyl acetate C4H8O2 XEKOWRVHYACXOJ-UHFFFAOYSA-N CCOC(C)=O InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 ethyl acetate 88.11 8857 EEE 50128823 CHEMBL14152 BXGC0002401 Ethanamine C2H7N QUSNBJAOOMFDIB-UHFFFAOYSA-N CCN InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 ethanamine 45.08 6341 NEH CHEMBL14449 BXGC0002402 Ethyl carbamate C3H7NO2 JOYRKODLDBILNP-UHFFFAOYSA-N CCOC(N)=O InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) ethyl carbamate 89.09 5641 CHEMBL462547 BXGC0002403 2-Ethylbutanal C6H12O UNNGUFMVYQJGTD-UHFFFAOYSA-N CCC(CC)C=O InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3 2-ethylbutanal 100.16 7359 50028843 CHEMBL273782 BXGC0002404 3-Ethyl-1,2-cyclopentanedione C7H10O2 RRVYBPVLSILURP-UHFFFAOYSA-N CCC1CCC(=O)C1=O InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3 3-ethylcyclopentane-1,2-dione 126.15 114535 BXGC0002405 N-Nitroethylenediamine C2H7N3O2 ITPVQLRLLYSOCJ-UHFFFAOYSA-N NCCNN(=O)=O InChI=1S/C2H7N3O2/c3-1-2-4-5(6)7/h4H,1-3H2 (2-aminoethyl)(nitro)amine 105.1 194053 BXGC0002406 Marshdimerin C48H54O8 NBUQNPBZWAGFSQ-UHFFFAOYSA-N CC(C)(OC1=C2C=C(C(=O)OC2=C(OC2=C3C=C(C(=O)OC3=C(C3=C2C=CC(C)(C)O3)C(C)(C)C=C)C(C)(C)C=C)C2=C1C=CC(C)(C)O2)C(C)(C)C=C)C=C InChI=1S/C48H54O8/c1-17-43(5,6)31-25-29-34(27-21-23-47(13,14)55-37(27)33(45(9,10)19-3)36(29)52-41(31)49)51-40-38-30(26-32(42(50)53-38)44(7,8)18-2)35(54-46(11,12)20-4)28-22-24-48(15,16)56-39(28)40/h17-26H,1-4H2,5-16H3 10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]-2H,8H-pyrano[3,2-g]chromen-2-one 758.94 15336444 BXGC0002407 Mosinone A C37H64O7 MEZMFFSHBLPWKU-SEYXRHQNSA-N CCCCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCCC(=O)CCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(39)21-18-19-22-32-28-30(27-29(2)38)37(42)43-32/h12-13,30,32-36,40-41H,3-11,14-28H2,1-2H3/b13-12- 5-(11-hydroxy-11-{5-[(4Z)-1-hydroxypentadec-4-en-1-yl]oxolan-2-yl}-5-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one 620.9 131751150 BXGC0002408 Ethyl formate C3H6O2 WBJINCZRORDGAQ-UHFFFAOYSA-N CCOC=O InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 ethyl formate 74.08 8025 CHEMBL44215 BXGC0002409 2-Ethylhexanoic acid C8H16O2 OBETXYAYXDNJHR-UHFFFAOYSA-N CCCCC(CC)C(O)=O InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) 2-ethylhexanoic acid 144.21 8697 CHEMBL1162485 BXGC0002410 2-Ethyl-1-hexanol C8H18O YIWUKEYIRIRTPP-UHFFFAOYSA-N CCCCC(CC)CO InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 2-ethylhexan-1-ol 130.23 7720 CHEMBL31637 BXGC0002411 Monoethyl carbonate C3H6O3 CQDGTJPVBWZJAZ-UHFFFAOYSA-N CCOC(O)=O InChI=1S/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5) ethyl hydrogen carbonate 90.08 105349 01F BXGC0002412 Ethyl hydrogen sulfate C2H6O4S KIWBPDUYBMNFTB-UHFFFAOYSA-N CCOS(O)(=O)=O InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5) ethoxysulfonic acid 126.13 6004 BXGC0002413 3,3'-Bis(4''-hydroxyanigorufone) C38H22O6 QDYVWJODKPDRFG-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C2C(=O)C(O)=C(C3=CC=CC(C=C1)=C23)C1=C(O)C(=O)C2=C(C=CC3=C2C1=CC=C3)C1=CC=C(O)C=C1 InChI=1S/C38H22O6/c39-23-13-7-19(8-14-23)25-17-11-21-3-1-5-27-29(21)31(25)35(41)37(43)33(27)34-28-6-2-4-22-12-18-26(20-9-15-24(40)16-10-20)32(30(22)28)36(42)38(34)44/h1-18,39-40,43-44H 2-hydroxy-3-[2-hydroxy-9-(4-hydroxyphenyl)-1-oxo-1H-phenalen-3-yl]-9-(4-hydroxyphenyl)-1H-phenalen-1-one 574.58 136703905 BXGC0002414 Serylvalylglycylglutamic acid C15H26N4O8 BUADZOJMDKUNMV-UHFFFAOYSA-N CC(C)C(N=C(O)C(N)CO)C(O)=NCC(O)=NC(CCC(O)=O)C(O)=O InChI=1S/C15H26N4O8/c1-7(2)12(19-13(24)8(16)6-20)14(25)17-5-10(21)18-9(15(26)27)3-4-11(22)23/h7-9,12,20H,3-6,16H2,1-2H3,(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27) 2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid 390.39 18744842 BXGC0002415 (E)-2',4,4',6'-Tetrahydroxy-3',5'-diprenylchalcone C25H28O5 DOJVDXBXUHQIRO-NTEUORMPSA-N CC(C)=CCC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C(CC=C(C)C)=C1O InChI=1S/C25H28O5/c1-15(2)5-12-19-23(28)20(13-6-16(3)4)25(30)22(24(19)29)21(27)14-9-17-7-10-18(26)11-8-17/h5-11,14,26,28-30H,12-13H2,1-4H3/b14-9+ (2E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one 408.49 25244080 BXGC0002416 3'-Geranyl-2',4,4',6'-tetrahydroxychalcone C25H28O5 GVXVZXDPRNGAOE-ZCFXJLACSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C(O)C=C1O InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-13-20-22(28)15-23(29)24(25(20)30)21(27)14-10-18-8-11-19(26)12-9-18/h5,7-12,14-15,26,28-30H,4,6,13H2,1-3H3/b14-10+,17-7+ (2E)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,6-trihydroxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one 408.49 10070028 CHEMBL480722 BXGC0002417 threo-Syringoylglycerol C11H16O6 GIZSHQYTTBQKOQ-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C(O)C(O)CO InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3 1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol 244.24 14237629 BXGC0002418 Ethyl methyl sulfide C3H8S WXEHBUMAEPOYKP-UHFFFAOYSA-N CCSC InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3 (methylsulfanyl)ethane 76.16 12230 BXGC0002419 Isopropyl acetate C5H10O2 JMMWKPVZQRWMSS-UHFFFAOYSA-N CC(C)OC(C)=O InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 propan-2-yl acetate 102.13 7915 CHEMBL1608674 BXGC0002420 Dihydro-3(2H)-thiophenone C4H6OS DSXFPRKPFJRPIB-UHFFFAOYSA-N O=C1CCSC1 InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 thiolan-3-one 102.16 61252 BXGC0002421 1,1-Diethoxy-2-methylpropane C8H18O2 KZDFOVZPOBSHDH-UHFFFAOYSA-N CCOC(OCC)C(C)C InChI=1S/C8H18O2/c1-5-9-8(7(3)4)10-6-2/h7-8H,5-6H2,1-4H3 1,1-diethoxy-2-methylpropane 146.23 519415 BXGC0002422 2-Methylpropanal C4H8O AMIMRNSIRUDHCM-UHFFFAOYSA-N CC(C)C=O InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 2-methylpropanal 72.11 6561 5OZ CHEMBL1404017 BXGC0002423 2-Methyl-1-propanethiol C4H10S BDFAOUQQXJIZDG-UHFFFAOYSA-N CC(C)CS InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 2-methylpropane-1-thiol 90.19 10558 BXGC0002424 2-Methyl-1-propanol C4H10O ZXEKIIBDNHEJCQ-UHFFFAOYSA-N CC(C)CO InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 2-methylpropan-1-ol 74.12 6560 CHEMBL269630 BXGC0002425 2-Methylpropyl acetate C6H12O2 GJRQTCIYDGXPES-UHFFFAOYSA-N CC(C)COC(C)=O InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 2-methylpropyl acetate 116.16 8038 CHEMBL46999 BXGC0002426 2-Methylpropyl formate C5H10O2 AVMSWPWPYJVYKY-UHFFFAOYSA-N CC(C)COC=O InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3 2-methylpropyl formate 102.13 10957 BXGC0002427 2-Methylpropanoic acid C4H8O2 KQNPFQTWMSNSAP-UHFFFAOYSA-N CC(C)C(O)=O InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6) 2-methylpropanoic acid 88.11 6590 DB02531 ALQ CHEMBL108778 BXGC0002428 Ethyl 2-methylpropanoate C6H12O2 WDAXFOBOLVPGLV-UHFFFAOYSA-N CCOC(=O)C(C)C InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3 ethyl 2-methylpropanoate 116.16 7342 CHEMBL295870 BXGC0002429 Methyl isobutyrate C5H10O2 BHIWKHZACMWKOJ-UHFFFAOYSA-N COC(=O)C(C)C InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3 methyl 2-methylpropanoate 102.13 11039 BXGC0002430 Phenylmethyl 2-methylpropanoate C11H14O2 UIKJRDSCEYGECG-UHFFFAOYSA-N CC(C)C(=O)OCC1=CC=CC=C1 InChI=1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 benzyl 2-methylpropanoate 178.23 7646 CHEMBL3561355 BXGC0002431 Isocitric acid C6H8O7 ODBLHEXUDAPZAU-UHFFFAOYSA-N OC(C(CC(O)=O)C(O)=O)C(O)=O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) 1-hydroxypropane-1,2,3-tricarboxylic acid 192.12 1198 92496 CHEMBL539669 BXGC0002432 3-Methylbutanal C5H10O YGHRJJRRZDOVPD-UHFFFAOYSA-N CC(C)CC=O InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3 3-methylbutanal 86.13 11552 50028832 CHEMBL18360 BXGC0002433 Dihydro-2(3H)-thiophenone C4H6OS KMSNYNIWEORQDJ-UHFFFAOYSA-N O=C1CCCS1 InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2 thiolan-2-one 102.16 13852 CHEMBL56395 BXGC0002434 Margrapine A C21H23NO7 LROWEGBUANNUOY-UHFFFAOYSA-N COC1=C(C(O)C2OC2(C)C)C2=C(C(O)=C1)C(=O)C1=C(N2C)C(OC)=C(O)C=C1 InChI=1S/C21H23NO7/c1-21(2)20(29-21)18(26)14-12(27-4)8-11(24)13-16(14)22(3)15-9(17(13)25)6-7-10(23)19(15)28-5/h6-8,18,20,23-24,26H,1-5H3 4-[(3,3-dimethyloxiran-2-yl)(hydroxy)methyl]-1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one 401.41 102003358 BXGC0002435 4-Hydroxy-2H-pyran-3-carboxaldehyde C6H6O3 ZNUNRMPPGAAKKR-UHFFFAOYSA-N OC1=C(COC=C1)C=O InChI=1S/C6H6O3/c7-3-5-4-9-2-1-6(5)8/h1-3,8H,4H2 4-hydroxy-2H-pyran-3-carbaldehyde 126.11 BXGC0002436 Fumaric acid C4H4O4 VZCYOOQTPOCHFL-UPHRSURJSA-N OC(=O)\C=C/C(O)=O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- (2E)-but-2-enedioic acid 116.07 444266 DB04299 MAE CHEMBL539648 BXGC0002437 Lactic acid C3H6O3 JVTAAEKCZFNVCJ-UHFFFAOYSA-N CC(O)C(O)=O InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) 2-hydroxypropanoic acid 90.08 612 DB04398 CHEMBL1200559 BXGC0002438 Lenthionine C2H4S5 DZKOKXZNCDGVRY-UHFFFAOYSA-N C1SSCSSS1 InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2 1,2,3,5,6-pentathiepane 188.38 67521 CHEMBL4288485 BXGC0002439 4-Oxopentanoic acid C5H8O3 JOOXCMJARBKPKM-UHFFFAOYSA-N CC(=O)CCC(O)=O InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) 4-oxopentanoic acid 116.12 11579 DB02239 SHF 82191 CHEMBL1235931 BXGC0002440 Hydroxyacetaldehyde C4H8O4 IBJKJRLIMXNAGD-BTJKTKAUSA-N OCC=O.O\C=C/O InChI=1S/2C2H4O2/c2*3-1-2-4/h1,4H,2H2;1-4H/b;2-1- 2-hydroxyacetaldehyde 120.1 BXGC0002441 Hydroxyacetic acid C2H4O3 AEMRFAOFKBGASW-UHFFFAOYSA-N OCC(O)=O InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5) 2-hydroxyacetic acid 76.05 757 DB03085 GOA CHEMBL252557 BXGC0002442 (2E,6E)-2,6-Nonadienal C9H14O HZYHMHHBBBSGHB-KPDBFRNYSA-N CC\C=C/CC\C=C/C=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7- (2Z,6Z)-nona-2,6-dienal 138.21 88369124 BXGC0002443 Nonanal C9H18O GYHFUZHODSMOHU-UHFFFAOYSA-N CCCCCCCCC=O InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3 nonanal 142.24 31289 CHEMBL2228376 BXGC0002444 Methyl nonanoate C10H20O2 IJXHLVMUNBOGRR-UHFFFAOYSA-N CCCCCCCCC(=O)OC InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3 methyl nonanoate 172.26 15606 DB01631 BXGC0002445 Nonanoic acid C9H18O2 FBUKVWPVBMHYJY-UHFFFAOYSA-N CCCCCCCCC(O)=O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) nonanoic acid 158.24 8158 KNA CHEMBL108436 BXGC0002446 1-Nonanol C9H20O ZWRUINPWMLAQRD-UHFFFAOYSA-N CCCCCCCCCO InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3 nonan-1-ol 144.25 8914 DB03143 F09 CHEMBL24563 BXGC0002447 2-Nonanone C9H18O VKCYHJWLYTUGCC-UHFFFAOYSA-N CCCCCCCC(C)=O InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3 nonan-2-one 142.24 13187 CHEMBL2228473 BXGC0002448 3-Nonanone C9H18O IYTXKIXETAELAV-UHFFFAOYSA-N CCCCCCC(=O)CC InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3 nonan-3-one 142.24 61235 BXGC0002449 Amyl propyl ketone C9H18O TYBCSQFBSWACAA-UHFFFAOYSA-N CCCCCC(=O)CCC InChI=1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3 nonan-4-one 142.24 78236 BXGC0002450 2-Nonenal C9H16O BSAIUMLZVGUGKX-FPLPWBNLSA-N CCCCCC\C=C/C=O InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7- (2Z)-non-2-enal 140.22 5354833 BXGC0002451 1-Nonene C9H18 JRZJOMJEPLMPRA-UHFFFAOYSA-N CCCCCCCC=C InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3 non-1-ene 126.24 31285 BXGC0002452 2-Nonenoic acid C9H16O2 ADLXTJMPCFOTOO-FPLPWBNLSA-N CCCCCC\C=C/C(O)=O InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7- (2Z)-non-2-enoic acid 156.22 5282722 BXGC0002453 1,3,4-Trigalloyl-beta-D-glucopyranose C27H24O18 YYJNEVBVNQOVIM-UHFFFAOYSA-N OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H24O18/c28-7-17-22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)21(38)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2 3-hydroxy-6-(hydroxymethyl)-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate 636.47 73231196 BXGC0002454 erythro-8,10-Pentatriacontanediol C35H72O2 MFPJMDCXGYIZMF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC InChI=1S/C35H72O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-35(37)33-34(36)31-29-27-8-6-4-2/h34-37H,3-33H2,1-2H3 pentatriacontane-8,10-diol 524.95 85739786 BXGC0002455 erythro-8,10-Tritriacontanediol C33H68O2 GZDHMHSDMDWLIJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC InChI=1S/C33H68O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-33(35)31-32(34)29-27-25-8-6-4-2/h32-35H,3-31H2,1-2H3 tritriacontane-8,10-diol 496.89 85739780 BXGC0002456 erythro-8,10-Hentriacontanediol C31H64O2 DUCBDPSSCKLKQI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC InChI=1S/C31H64O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-31(33)29-30(32)27-25-23-8-6-4-2/h30-33H,3-29H2,1-2H3 hentriacontane-8,10-diol 468.84 85739776 BXGC0002457 erythro-8,10-Heptacosanediol C27H56O2 UCRIYJGAQPNYAP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC InChI=1S/C27H56O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-27(29)25-26(28)23-21-19-8-6-4-2/h26-29H,3-25H2,1-2H3 heptacosane-8,10-diol 412.73 85739765 BXGC0002458 Margrapine B C22H25NO7 IPKWOZPFADULKT-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C(O)C2OC2(C)C)=C(OC)C=C1O InChI=1S/C22H25NO7/c1-22(2)21(30-22)19(26)15-13(28-5)9-11(24)14-17(15)23(3)16-10(18(14)25)7-8-12(27-4)20(16)29-6/h7-9,19,21,24,26H,1-6H3 4-[(3,3-dimethyloxiran-2-yl)(hydroxy)methyl]-1-hydroxy-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one 415.44 102003359 BXGC0002459 erythro-8,10-Nonacosanediol C29H60O2 IEHFWLFCKJUZHC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC InChI=1S/C29H60O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(31)27-28(30)25-23-21-8-6-4-2/h28-31H,3-27H2,1-2H3 nonacosane-8,10-diol 440.79 85739771 BXGC0002460 erythro-7,9-Tetratriacontanediol C34H70O2 NYYUWEYTAIMBFM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC InChI=1S/C34H70O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-34(36)32-33(35)30-28-8-6-4-2/h33-36H,3-32H2,1-2H3 tetratriacontane-7,9-diol 510.92 85739758 BXGC0002461 erythro-7,9-Dotriacontanediol C32H66O2 PQOVJTQCPQRHKK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC InChI=1S/C32H66O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-32(34)30-31(33)28-26-8-6-4-2/h31-34H,3-30H2,1-2H3 dotriacontane-7,9-diol 482.87 85739756 BXGC0002462 erythro-6,8-Hexatriacontanediol C36H74O2 KGHDZWXKKZDUJI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C36H74O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-6-4-2/h35-38H,3-34H2,1-2H3 hexatriacontane-6,8-diol 538.97 85739907 BXGC0002463 erythro-7,9-Hexatriacontanediol C36H74O2 KOOOARAKYHSCME-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC InChI=1S/C36H74O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-8-6-4-2/h35-38H,3-34H2,1-2H3 hexatriacontane-7,9-diol 538.97 85739763 BXGC0002464 erythro-7,9-Triacontanediol C30H62O2 MIXYSAWRFFFBTD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC InChI=1S/C30H62O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h29-32H,3-28H2,1-2H3 triacontane-7,9-diol 454.81 85739750 BXGC0002465 erythro-7,9-Octacosanediol C28H58O2 UQSRQSQPEYAPQO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC InChI=1S/C28H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h27-30H,3-26H2,1-2H3 octacosane-7,9-diol 426.76 85739746 BXGC0002466 2-Methyldodecane C13H28 HGEMCUOAMCILCP-UHFFFAOYSA-N CCCCCCCCCCC(C)C InChI=1S/C13H28/c1-4-5-6-7-8-9-10-11-12-13(2)3/h13H,4-12H2,1-3H3 2-methyldodecane 184.36 15270 BXGC0002467 1,21-Heneicosanediol C21H44O2 YDIUKXTYXBWRIP-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C21H44O2/c22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23/h22-23H,1-21H2 henicosane-1,21-diol 328.57 22052859 BXGC0002468 Octanoic acid C8H16O2 WWZKQHOCKIZLMA-UHFFFAOYSA-N CCCCCCCC(O)=O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) octanoic acid 144.21 379 DB04519 OCA CHEMBL324846 BXGC0002469 Methyl caprylate C9H18O2 JGHZJRVDZXSNKQ-UHFFFAOYSA-N CCCCCCCC(=O)OC InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 methyl octanoate 158.24 8091 CHEMBL3183908 BXGC0002470 Octanal C8H16O NUJGJRNETVAIRJ-UHFFFAOYSA-N CCCCCCCC=O InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 octanal 128.21 454 OYA 50028817 CHEMBL18407 BXGC0002471 Octanedioic acid C8H14O4 TYFQFVWCELRYAO-UHFFFAOYSA-N OC(=O)CCCCCCC(O)=O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) octanedioic acid 174.19 10457 CHEMBL1162491 BXGC0002472 2,3-Octanedione C8H14O2 XCBBNTFYSLADTO-UHFFFAOYSA-N CCCCCC(=O)C(C)=O InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3 octane-2,3-dione 142.2 11449 BXGC0002473 2-Octanol C8H18O SJWFXCIHNDVPSH-UHFFFAOYSA-N CCCCCCC(C)O InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3 octan-2-ol 130.23 20083 CHEMBL510068 BXGC0002474 2-Octanone C8H16O ZPVFWPFBNIEHGJ-UHFFFAOYSA-N CCCCCCC(C)=O InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 octan-2-one 128.21 8093 50028815 CHEMBL18549 BXGC0002475 Ethyl pentyl ketone C8H16O RHLVCLIPMVJYKS-UHFFFAOYSA-N CCCCCC(=O)CC InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 octan-3-one 128.21 246728 CHEMBL2269087 BXGC0002476 (E)-2-Octen-1-ol C8H16O AYQPVPFZWIQERS-SREVYHEPSA-N CCCCC\C=C/CO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6- (2Z)-oct-2-en-1-ol 128.21 5364959 BXGC0002477 2-Octenyl acetate C10H18O2 MBRLTLPMVMFRTJ-FPLPWBNLSA-N CCCCC\C=C/COC(C)=O InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7- (2Z)-oct-2-en-1-yl acetate 170.25 12807117 BXGC0002478 5Z-Octenol C8H16O VDHRTASWKDTLER-ARJAWSKDSA-N CC\C=C/CCCCO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h3-4,9H,2,5-8H2,1H3/b4-3- (5Z)-oct-5-en-1-ol 128.21 5352837 CHEMBL3184730 BXGC0002479 1-Octen-3-ol C8H16O VSMOENVRRABVKN-UHFFFAOYSA-N CCCCCC(O)C=C InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3 oct-1-en-3-ol 128.21 18827 CHEMBL3183573 BXGC0002480 2-Octen-4-one C8H14O FMDLEUPBHMCPQV-XQRVVYSFSA-N CCCCC(=O)\C=C/C InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4- (2Z)-oct-2-en-4-one 126.2 12409825 BXGC0002481 Osmundalactone C6H8O3 TVDPVFPVOHCHQM-UHFFFAOYSA-N CC1OC(=O)C=CC1O InChI=1S/C6H8O3/c1-4-5(7)2-3-6(8)9-4/h2-5,7H,1H3 5-hydroxy-6-methyl-5,6-dihydro-2H-pyran-2-one 128.13 12374456 BXGC0002482 Osmundalin C12H18O8 KZOPXYPPFZYEHT-UHFFFAOYSA-N CC1OC(=O)C=CC1OC1OC(CO)C(O)C(O)C1O InChI=1S/C12H18O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-7,9-13,15-17H,4H2,1H3 6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-2H-pyran-2-one 290.27 5249536 BXGC0002483 Oxalic acid C2H2O4 MUBZPKHOEPUJKR-UHFFFAOYSA-N OC(=O)C(O)=O InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) oxalic acid 90.03 971 DB03902 OXD CHEMBL146755 BXGC0002484 3-Hydroxy-4,5-dimethyl-2(5H)-furanone C6H8O3 UNYNVICDCJHOPO-UHFFFAOYSA-N CC1OC(=O)C(O)=C1C InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3 3-hydroxy-4,5-dimethyl-2,5-dihydrofuran-2-one 128.13 62835 CHEMBL3185688 BXGC0002485 2-Oxopentanedioic acid C5H6O5 KPGXRSRHYNQIFN-UHFFFAOYSA-N OC(=O)CCC(=O)C(O)=O InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) 2-oxopentanedioic acid 146.1 51 DB08845 AKG 50303766 CHEMBL1686 BXGC0002486 2-Oxohexanedioic acid C6H8O5 FGSBNBBHOZHUBO-UHFFFAOYSA-N OC(=O)CCCC(=O)C(O)=O InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) 2-oxohexanedioic acid 160.12 71 OOG BXGC0002487 5-Acetyl-3,4-dihydro-2H-pyrrole C6H9NO DQBQWWSFRPLIAX-UHFFFAOYSA-N CC(=O)C1=NCCC1 InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3 1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one 111.14 522834 BXGC0002488 1-Octen-3-one C8H14O KLTVSWGXIAYTHO-UHFFFAOYSA-N CCCCCC(=O)C=C InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3 oct-1-en-3-one 126.2 61346 CHEMBL3186486 BXGC0002489 2-Oxopentanoic acid C5H8O3 KDVFRMMRZOCFLS-UHFFFAOYSA-N CCCC(=O)C(O)=O InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) 2-oxopentanoic acid 116.12 74563 69O CHEMBL1162544 BXGC0002490 Benzyl acetate C9H10O2 QUKGYYKBILRGFE-UHFFFAOYSA-N CC(=O)OCC1=CC=CC=C1 InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 benzyl acetate 150.17 8785 J0Z CHEMBL1233714 BXGC0002491 Benzyl butyl ether C11H16O MAYUYFCAPVDYBQ-UHFFFAOYSA-N CCCCOCC1=CC=CC=C1 InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3 (butoxymethyl)benzene 164.24 61134 BXGC0002492 Benzyl ethyl ether C9H12O AXPZDYVDTMMLNB-UHFFFAOYSA-N CCOCC1=CC=CC=C1 InChI=1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 (ethoxymethyl)benzene 136.19 10873 BXGC0002493 (1S,2R,4R)-1,2-Epoxy-p-menth-8-ene C10H16O CCEFMUBVSUDRLG-UHFFFAOYSA-N CC(=C)C1CCC2(C)OC2C1 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane 152.23 91496 CHEMBL2268547 BXGC0002494 1-(beta-D-Glucopyranosyloxy)-3-octanone C14H26O7 LXYZKMJJLXYZTE-UHFFFAOYSA-N CCCCCC(=O)CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C14H26O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h10-15,17-19H,2-8H2,1H3 1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octan-3-one 306.35 131751153 BXGC0002495 Bis(methylthio)methane C3H8S2 LOCDPORVFVOGCR-UHFFFAOYSA-N CSCSC InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3 bis(methylsulfanyl)methane 108.23 15380 BXGC0002496 2,2,6,10,14-Pentamethylpentadecanoic acid C20H40O2 FDHVMORBQIKTOA-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)(C)C(O)=O InChI=1S/C20H40O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-20(5,6)19(21)22/h16-18H,7-15H2,1-6H3,(H,21,22) 2,2,6,10,14-pentamethylpentadecanoic acid 312.53 85599123 BXGC0002497 2,3,7,11,15-Pentamethylhexadecanoic acid C21H42O2 JQTZSEREVATIFK-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(O)=O InChI=1S/C21H42O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5)20(6)21(22)23/h16-20H,7-15H2,1-6H3,(H,22,23) 2,3,7,11,15-pentamethylhexadecanoic acid 326.56 85599125 BXGC0002498 Butanal C4H8O ZTQSAGDEMFDKMZ-UHFFFAOYSA-N CCCC=O InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 butanal 72.11 261 CHEMBL1478334 BXGC0002499 1,3-Butanediol C4H10O2 PUPZLCDOIYMWBV-UHFFFAOYSA-N CC(O)CCO InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 butane-1,3-diol 90.12 7896 CHEMBL3186475 BXGC0002500 1-Butylamine C4H11N HQABUPZFAYXKJW-UHFFFAOYSA-N CCCCN InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3 butan-1-amine 73.14 8007 DB03659 CHEMBL13968 BXGC0002501 1-Butanethiol C4H10S WQAQPCDUOCURKW-UHFFFAOYSA-N CCCCS InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 butane-1-thiol 90.19 8012 CHEMBL3188256 BXGC0002502 2-Butanol C4H10O BTANRVKWQNVYAZ-UHFFFAOYSA-N CCC(C)O InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 butan-2-ol 74.12 6568 CHEMBL45462 BXGC0002503 2-Butanone C4H8O ZWEHNKRNPOVVGH-UHFFFAOYSA-N CCC(C)=O InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 butan-2-one 72.11 6569 CHEMBL15849 BXGC0002504 3-Butenenitrile C4H5N SJNALLRHIVGIBI-UHFFFAOYSA-N C=CCC#N InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 but-3-enenitrile 67.09 8009 BXGC0002505 3-Buten-1-ol C4H8O ZSPTYLOMNJNZNG-UHFFFAOYSA-N OCCC=C InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2 but-3-en-1-ol 72.11 69389 BXGC0002506 n-Butyl acetate C6H12O2 DKPFZGUDAPQIHT-UHFFFAOYSA-N CCCCOC(C)=O InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 butyl acetate 116.16 31272 8JZ CHEMBL284391 BXGC0002507 1-Isothiocyanatobutane C5H9NS LIMQQADUEULBSO-UHFFFAOYSA-N CCCCN=C=S InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3 1-isothiocyanatobutane 115.2 11613 CHEMBL1814588 BXGC0002508 gamma-Butyrolactone C4H6O2 YEJRWHAVMIAJKC-UHFFFAOYSA-N O=C1CCCO1 InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 oxolan-2-one 86.09 7302 DB04699 GBL CHEMBL95681 BXGC0002509 Glycerol alpha-monochlorohydrin C3H7ClO2 SSZWWUDQMAHNAQ-UHFFFAOYSA-N OCC(O)CCl InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2 3-chloropropane-1,2-diol 110.54 7290 CHEMBL3185949 BXGC0002510 Thiiranebutanenitrile C6H9NS GWYOVZVXBRVBBE-UHFFFAOYSA-N N#CCCCC1CS1 InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2 4-(thiiran-2-yl)butanenitrile 127.21 148822 BXGC0002511 5-Oxo-2(5H)-isoxazolepropanenitrile C6H6N2O2 DNSSEQBYSHSUGR-UHFFFAOYSA-N O=C1ON(CCC#N)C=C1 InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2 3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanenitrile 138.12 171055 BXGC0002512 Cyclododecanone C12H22O SXVPOSFURRDKBO-UHFFFAOYSA-N O=C1CCCCCCCCCCC1 InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2 cyclododecanone 182.3 13246 CHEMBL1883853 BXGC0002513 Calystegine A6 C7H13NO3 YOBNKFROEGVQPW-UHFFFAOYSA-N OC1CC2CCC(O)C1(O)N2 InChI=1S/C7H13NO3/c9-5-2-1-4-3-6(10)7(5,11)8-4/h4-6,8-11H,1-3H2 8-azabicyclo[3.2.1]octane-1,2,7-triol 159.18 85271756 BXGC0002514 Calystegine C1 C7H13NO5 GGOJRYWHKVYFQK-UHFFFAOYSA-N OC1CC2(O)NC1C(O)C(O)C2O InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2 8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol 191.18 3851514 BXGC0002515 2-O-Caffeoylarbutin C21H22O10 SAHZOJQMDIDFST-KRXBUXKQSA-N OCC1OC(OC2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2/b8-2+ 4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 434.39 131751154 BXGC0002516 Epiacorone C15H24O2 AGUISGUERLMHFF-UHFFFAOYSA-N CC(C)C1C(=O)CC(C)C11CCC(C)C(=O)C1 InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3 4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione 236.35 98934 BXGC0002517 Epiacoronene C15H22O2 SXHQJMKFQDMBIW-UHFFFAOYSA-N CC(C)C1C(=O)CC(C)C11CC=C(C)C(=O)C1 InChI=1S/C15H22O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11,14H,6-8H2,1-4H3 4,8-dimethyl-1-(propan-2-yl)spiro[4.5]dec-8-ene-2,7-dione 234.33 15558293 BXGC0002518 Oleoside dimethyl ester C18H26O11 KYVUMEGNMQDSHO-YWEYNIOJSA-N COC(=O)CC1\C(=C\C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4- methyl (3Z)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 418.39 14038297 BXGC0002519 Cyclohexanol C6H12O HPXRVTGHNJAIIH-UHFFFAOYSA-N OC1CCCCC1 InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 cyclohexanol 100.16 7966 DB03703 CXL CHEMBL32010 BXGC0002520 Cyclohexyl acetate C8H14O2 YYLLIJHXUHJATK-UHFFFAOYSA-N CC(=O)OC1CCCCC1 InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3 cyclohexyl acetate 142.2 12146 BXGC0002521 Cyclohexanone C6H10O JHIVVAPYMSGYDF-UHFFFAOYSA-N O=C1CCCCC1 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 cyclohexanone 98.14 7967 DB02060 CYH 6 CHEMBL18850 BXGC0002522 Kudzusaponin SA4 C47H74O20 RPEKPENNMFTVPA-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C1O InChI=1S/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-5 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxyl 959.08 85221187 BXGC0002523 Capsicosin C57H94O29 RZWGPDBWOSUYCQ-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C57H94O29/c1-20-7-10-57(75-19-20)21(2)34-28(86-57)12-25-23-6-5-22-11-27(26(63)13-56(22,4)24(23)8-9-55(25,34)3)76-53-45(74)47(37(66)31(16-60)79-53)83-52-44(73)41(70)46(33(18-62)81-52)82-54-49(85-51-43(72)40(69)36(65)30(15-59)78-51)48(38(67)32(17-6 2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydro 1243.34 74029657 BXGC0002524 28-Hydroxywithanolide E C28H38O8 SGTFNLMVIRZWTA-UHFFFAOYSA-N CC1=C(CO)CC(OC1=O)C(C)(O)C1(O)CCC2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C InChI=1S/C28H38O8/c1-15-16(14-29)12-20(35-22(15)31)25(4,32)28(34)11-10-26(33)18-13-21-27(36-21)8-5-6-19(30)24(27,3)17(18)7-9-23(26,28)2/h5-6,17-18,20-21,29,32-34H,7-14H2,1-4H3 12,15-dihydroxy-15-{1-hydroxy-1-[4-(hydroxymethyl)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-4-en-3-one 502.6 131751155 BXGC0002525 Pitheduloside A C41H66O13 YOFVOAYCIARLQE-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)43)54-34-32(48)30(46)29(45)23(53-34)19-52-33-31(47)28(44)22(42)18-51-33/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50) 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 766.95 75051914 BXGC0002526 Pitheduloside D C46H74O17 WGFGSGMOAHUFDZ-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C46H74O17/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)49)62-38-35(55)33(53)32(52)25(61-38)20-60-39-36(31(51)24(48)19-59-39)63-37-34(54)30(50)23(47)18-58-37/h8,22-39,47-55H,9-20H2,1-7H3,(H 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 899.07 75051913 BXGC0002527 2,4-Undecadienal C11H18O UVIUIIFPIWRILL-XBLVEGMJSA-N CCCCCC\C=C\C=C\C=O InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+ (2E,4E)-undeca-2,4-dienal 166.26 5367531 BXGC0002528 (R)-Kanzonol Y C25H30O5 DKIYWPRXYDNQFG-UHFFFAOYSA-N CC(C)=CCC1=CC(C(=O)C(O)CC2=CC(CC=C(C)C)=C(O)C=C2)=C(O)C=C1O InChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(7-10-21(18)26)12-24(29)25(30)20-13-19(9-6-16(3)4)22(27)14-23(20)28/h5-7,10-11,13-14,24,26-29H,8-9,12H2,1-4H3 1-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-1-one 410.5 85088559 BXGC0002529 Lucyoside L C48H76O19 LWMKKJBQNOLSBE-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C48H76O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,21,23-41,49-51,5 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene- 957.11 131751156 BXGC0002530 Ampeloside Bs1 C45H74O20 OBNCZXYHSIJOME-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 935.06 14187142 BXGC0002531 Gibberellin A94 C19H22O6 GKOVHAGMHIIKFS-UHFFFAOYSA-N CC12C3OC3C(O)C3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H22O6/c1-7-5-18-6-8(7)3-4-9(18)19-12(10(18)15(21)22)17(2,16(23)25-19)14-11(24-14)13(19)20/h8-14,20H,1,3-6H2,2H3,(H,21,22) 15-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1?,?.01,1?.02,?.012,1?]octadecane-9-carboxylic acid 346.37 85087490 BXGC0002532 Gibberellin A93 C19H22O7 GHWOQFZWXKNOMS-UHFFFAOYSA-N CC12C3OC3C(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H22O7/c1-7-5-17-6-18(7,24)4-3-8(17)19-11(9(17)14(21)22)16(2,15(23)26-19)13-10(25-13)12(19)20/h8-13,20,24H,1,3-6H2,2H3,(H,21,22) 5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1?,?.01,1?.02,?.012,1?]octadecane-9-carboxylic acid 362.37 131751157 BXGC0002533 Linalool oxide D 3-[apiosyl-(1->6)-glucoside] C21H36O11 AINNVCLTLJOODL-UHFFFAOYSA-N CC1(C)OC(C)(CCC1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C=C InChI=1S/C21H36O11/c1-5-20(4)7-6-12(19(2,3)32-20)31-17-15(25)14(24)13(23)11(30-17)8-28-18-16(26)21(27,9-22)10-29-18/h5,11-18,22-27H,1,6-10H2,2-4H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy]oxane-3,4,5-triol 464.5 131751158 BXGC0002534 (1a,5b,6a)-7-Protoilludene-1,5,6,14-tetrol 14-(2,4-dihydroxy-6-methylbenzoic acid) C23H30O7 OEBGQVIRXPDBGY-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OCC1=CC2CC(C)(C)C(O)C2C2(C)CC(O)C12O InChI=1S/C23H30O7/c1-11-5-14(24)7-15(25)17(11)20(28)30-10-13-6-12-8-21(2,3)19(27)18(12)22(4)9-16(26)23(13,22)29/h5-7,12,16,18-19,24-27,29H,8-10H2,1-4H3 {2,2a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-3-yl}methyl 2,4-dihydroxy-6-methylbenzoate 418.48 131751159 BXGC0002535 Trilobacin C37H66O7 MBABCNBNDNGODA-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3 3-(2,13-dihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 130056 CHEMBL503360 BXGC0002536 2-[(Methylthio)methyl]-2-butenal C6H10OS IBSLHWQWKUNIJE-ZZXKWVIFSA-N CSC\C(=C\C)C=O InChI=1S/C6H10OS/c1-3-6(4-7)5-8-2/h3-4H,5H2,1-2H3/b6-3+ (2E)-2-[(methylsulfanyl)methyl]but-2-enal 130.21 57501028 BXGC0002537 Notoginsenoside I C54H92O22 LGUXGTQKNVOCIU-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C54H92O22/c1-24(2)10-9-16-54(8,76-48-44(68)40(64)37(61)30(73-48)23-69-46-42(66)38(62)34(58)27(20-55)70-46)26-13-18-52(6)25(26)11-12-32-51(5)17-15-33(50(3,4)31(51)14-19-53(32,52)7)74-49-45(41(65)36(60)29(22-57)72-49)75-47-43(67)39(63)35(59)28(21-5 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-y 1093.3 85043960 BXGC0002538 Ceposide D C56H90O26 ZMXQNYSKYBAHKJ-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OCC(O)C(O)C2OC2OC(C)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C56H90O26/c1-21-8-13-56(72-19-21)22(2)34-30(82-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)74-52-47(35(61)29(60)20-71-52)80-49-44(70)41(67)45(23(3)73-49)78-53-48(81-51-43(69)40(66)37(63)32(17-58)76-51)46(38(64)33(18-59)77-53)79-5 2-{[2-({6-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2- 1179.3 14283960 BXGC0002539 (1(10)E,4E,6a,9b)-9-(2-Methylpropanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide C19H26O4 XXAILDIUKGAZIM-GHEQENTPSA-N CC(C)C(=O)OC1CC2C(OC(=O)C2=C)\C=C(C)\CC\C=C1/C InChI=1S/C19H26O4/c1-11(2)18(20)22-16-10-15-14(5)19(21)23-17(15)9-12(3)7-6-8-13(16)4/h8-9,11,15-17H,5-7,10H2,1-4H3/b12-9+,13-8+ 6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 2-methylpropanoate 318.41 131751160 BXGC0002540 (1(10)E,4E,6a,9b)-9-(2-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide C20H28O4 HNBSPEQFYAYDLE-LSBMZBKTSA-N CCC(C)C(=O)OC1CC2C(OC(=O)C2=C)\C=C(C)\CC\C=C1/C InChI=1S/C20H28O4/c1-6-13(3)19(21)23-17-11-16-15(5)20(22)24-18(16)10-12(2)8-7-9-14(17)4/h9-10,13,16-18H,5-8,11H2,1-4H3/b12-10+,14-9+ 6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 2-methylbutanoate 332.43 131751161 BXGC0002541 (1(10)E,4E,6a,9b)-9-(3-Methylbutanoyloxy)-1(10),4,11(13)-germacratrien-12,6-olide C20H28O4 YDKFFCLOGJQHFQ-KGZUQBBUSA-N CC(C)CC(=O)OC1CC2C(OC(=O)C2=C)\C=C(C)\CC\C=C1/C InChI=1S/C20H28O4/c1-12(2)9-19(21)23-17-11-16-15(5)20(22)24-18(16)10-13(3)7-6-8-14(17)4/h8,10,12,16-18H,5-7,9,11H2,1-4H3/b13-10+,14-8+ 6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-5-yl 3-methylbutanoate 332.43 131751162 BXGC0002542 Congmuyenoside A C48H78O19 IIJRVKCBZJDXQK-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C48H78O19/c1-43(2)13-15-48(42(60)61)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(67-40-36(59)34(57)31(54)25(19-50)63-40)37(32(55)26(20-51)64-41)66-39-35(58)33(56)30(53)24(18-49)62-39/h7,23-41,49-59H,8-2 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 959.12 177239 BXGC0002543 Congmuyenoside B C54H88O24 MHWNGPOVHRXJTF-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C54H88O24/c1-49(2)13-15-54(48(69)70)16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(51(4,22-59)29(50)9-12-53(30,52)6)75-47-43(78-45-39(67)37(65)33(61)26(19-56)72-45)42(35(63)28(21-58)74-47)77-46-40(68)41(34(62)27(20-57)73-46)76-44-38(66)36(64)32(6 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4 1121.26 85212546 BXGC0002544 4-Epiisoinuviscolide C15H20O3 APMKESKZWHNIDJ-UHFFFAOYSA-N CC1=CC2OC(=O)C(=C)C2CC2C1CCC2(C)O InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3 5-hydroxy-5,8-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,7aH,9aH-azuleno[6,5-b]furan-2-one 248.32 12310399 BXGC0002545 Annosquamosin B C19H32O3 NICDFCNOCPZHTJ-UHFFFAOYSA-N CC1(O)CCCC2(C)C3CCC4CC3(CC4(O)CO)CCC12 InChI=1S/C19H32O3/c1-16-7-3-8-17(2,21)14(16)6-9-18-10-13(4-5-15(16)18)19(22,11-18)12-20/h13-15,20-22H,3-12H2,1-2H3 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-5,14-diol 308.46 51136563 BXGC0002546 (6beta,7alpha,12beta,13beta)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide C23H28O5 IEPYKUBVROCHOQ-UHFFFAOYSA-N CC(C)C12C(C(C)=CC1=O)C1=C(C2=O)C23CCCC(C)(C)C2C(OC3=O)C1O InChI=1S/C23H28O5/c1-10(2)23-12(24)9-11(3)14(23)13-15(19(23)26)22-8-6-7-21(4,5)18(22)17(16(13)25)28-20(22)27/h9-10,14,16-18,25H,6-8H2,1-5H3 10-hydroxy-7,13,13-trimethyl-4-(propan-2-yl)-18-oxapentacyclo[9.5.2.01,12.02,?.0?,?]octadeca-2(9),6-diene-3,5,17-trione 384.47 73880583 BXGC0002547 Portuloside A C16H26O7 NERFSSPHKJBXKV-UHFFFAOYSA-N CC(=C)C(=O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C16H26O7/c1-5-16(4,7-6-10(18)9(2)3)23-15-14(21)13(20)12(19)11(8-17)22-15/h5,11-15,17,19-21H,1-2,6-8H2,3-4H3 2,6-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octa-1,7-dien-3-one 330.37 73814991 BXGC0002548 (3S,4S,6R,7S)-1,10-Bisaboladiene-3,4-diol C15H26O2 YRFJMOGROZTYPC-UHFFFAOYSA-N CC(CCC=C(C)C)C1CC(O)C(C)(O)C=C1 InChI=1S/C15H26O2/c1-11(2)6-5-7-12(3)13-8-9-15(4,17)14(16)10-13/h6,8-9,12-14,16-17H,5,7,10H2,1-4H3 2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-3-ene-1,2-diol 238.37 14633005 BXGC0002549 beta-Kessyl alcohol C15H26O2 VWQSEENZNJRXDR-UHFFFAOYSA-N CC(C)C12CCC(C)(O1)C1C(O)CC(C)C1C2 InChI=1S/C15H26O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-13,16H,5-8H2,1-4H3 1,5-dimethyl-8-(propan-2-yl)-11-oxatricyclo[6.2.1.02,?]undecan-3-ol 238.37 131751163 BXGC0002550 (??)-Dulciol E C18H16O5 WJPITGSTUAHZBK-UHFFFAOYSA-N CC1OC2=C3C(=O)C4=C(OC3=C(O)C=C2C1(C)C)C(O)=CC=C4 InChI=1S/C18H16O5/c1-8-18(2,3)10-7-12(20)17-13(16(10)22-8)14(21)9-5-4-6-11(19)15(9)23-17/h4-8,19-20H,1-3H3 5,7-dihydroxy-2,3,3-trimethyl-2H,3H,11H-furo[2,3-a]xanthen-11-one 312.32 10733867 BXGC0002551 (1(10)E,4beta,5alpha,8beta)-4,5-Epoxy-1(10),11(13)-germacradien-12,8-olide C15H20O3 RYQABBMOWVCVPW-UITAMQMPSA-N C\C1=C\CCC2(C)OC2CC2C(C1)OC(=O)C2=C InChI=1S/C15H20O3/c1-9-5-4-6-15(3)13(18-15)8-11-10(2)14(16)17-12(11)7-9/h5,11-13H,2,4,6-8H2,1,3H3/b9-5- (8Z)-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,?]tetradec-8-en-13-one 248.32 13817976 BXGC0002552 (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide C15H20O3 ACDBVOJKXAGTJM-WTKPLQERSA-N C\C1=C\CC2C(CC3(C)OC3CC1)OC(=O)C2=C InChI=1S/C15H20O3/c1-9-4-6-11-10(2)14(16)17-12(11)8-15(3)13(18-15)7-5-9/h4,11-13H,2,5-8H2,1,3H3/b9-4- (8Z)-3,8-dimethyl-12-methylidene-4,14-dioxatricyclo[9.3.0.03,?]tetradec-8-en-13-one 248.32 131751164 BXGC0002553 23-Hydroxyphysalolactone C28H39ClO9 KWITZWMDVMDLJL-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1O)C(C)(O)C1(O)CCC2(O)C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C InChI=1S/C28H39ClO9/c1-13-14(2)22(33)38-21(20(13)32)25(5,34)27(36)11-10-26(35)16-12-17(29)28(37)19(31)7-6-18(30)24(28,4)15(16)8-9-23(26,27)3/h6-7,15-17,19-21,31-32,34-37H,8-12H2,1-5H3 6-(1-{8-chloro-6,7,11,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-4-en-14-yl}-1-hydroxyethyl)-5-hydroxy-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one 555.06 14186229 BXGC0002554 Annopentocin A C35H64O8 ZPRYGZNEAVBQEP-DWFITEHMSA-N [H][C@]1(CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@H](O)CCCCCCCCCCCC InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31+,32+,33-,34-/m0/s1 (5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one 612.88 5319155 CHEMBL509118 BXGC0002555 Annotemoyin 1 C35H64O5 YWTXVAUUCWGHSO-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H64O5/c1-3-4-5-6-7-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-11-9-8-10-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3 3-{15-hydroxy-15-[5-(1-hydroxyundecyl)oxolan-2-yl]pentadecyl}-5-methyl-2,5-dihydrofuran-2-one 564.88 73029717 BXGC0002556 Mucocin C37H66O8 PIKSSLVYUFERQJ-UHFFFAOYSA-N CCCCCCCCCCC1OC(CCC1O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-34-33(41)22-24-36(45-34)32(40)21-20-31(39)35-23-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 3-(9-{5-[4-(6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl]oxolan-2-yl}-2-hydroxynonyl)-5-methyl-2,5-dihydrofuran-2-one 638.92 3505043 BXGC0002557 Squamostatin E C37H66O7 VZEPVAAWZDUQLP-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCCCC2=CC(C)OC2=O)O1 InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 3-[9-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)nonyl]-5-methyl-2,5-dihydrofuran-2-one 622.92 75054698 BXGC0002558 Squamocin B C35H62O7 XJTBKNFACRAPEK-UHFFFAOYSA-N CCCCCCC(O)CCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O7/c1-3-4-5-13-17-28(36)18-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-14-11-9-7-6-8-10-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3 3-(11-{5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-11-hydroxyundecyl)-5-methyl-2,5-dihydrofuran-2-one 594.86 10627323 BXGC0002559 Annonisin C35H62O8 ZZFFUICBXFIPAB-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-17-29(38)31-19-21-33(42-31)34-22-20-32(43-34)30(39)18-12-11-14-27(36)15-13-16-28(37)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3 5-methyl-3-(2,6,11-trihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-2,5-dihydrofuran-2-one 610.86 131751165 BXGC0002560 Muricatetrocin C C35H64O7 YPSCFXUHUJPNHJ-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 3-{2-hydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl}-5-methyl-2,5-dihydrofuran-2-one 596.88 72813674 BXGC0002561 Reticulatamone C35H64O3 FGTIZDFKHUXJQK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H64O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(36)30-27-24-21-18-15-14-16-19-22-25-28-33-31-32(2)38-35(33)37/h31-32H,3-30H2,1-2H3 5-methyl-3-(13-oxotriacontyl)-2,5-dihydrofuran-2-one 532.88 85315312 BXGC0002562 Bullatin C37H66O7 ZKPIIYAYSXXUDC-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-12-15-21-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-17-16-20-30(38)19-14-11-9-10-13-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 3-(8,13-dihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 44150066 BXGC0002563 Mosin C C35H62O7 QCICHLFBIUXRKT-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(=O)CCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3 3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one 594.86 75052023 BXGC0002564 Annopentocin C C35H64O8 ZPRYGZNEAVBQEP-PJDABLFQSA-N [H][C@]1(CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CCC(O)C(O)CCCCCCCCCCCC InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31?,32?,33-,34-/m0/s1 (5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one 612.88 10817542 BXGC0002565 Annopentocin B C35H64O8 ZPRYGZNEAVBQEP-VZFMJEBSSA-N [H][C@]1(CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@H](O)[C@@H](O)CCCCCCCCCCCC InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31-,32-,33-,34-/m0/s1 (5S)-3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4S,5S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-methyl-2,5-dihydrofuran-2-one 612.88 5319163 CHEMBL504712 BXGC0002566 Dihydroxycitracridone I C20H21NO7 ZDUPGHPJVKHTEK-UHFFFAOYSA-N COC1=C2N(C)C3=C(C(O)=CC4=C3C(O)C(O)C(C)(C)O4)C(=O)C2=CC=C1O InChI=1S/C20H21NO7/c1-20(2)19(26)17(25)13-11(28-20)7-10(23)12-15(13)21(3)14-8(16(12)24)5-6-9(22)18(14)27-4/h5-7,17,19,22-23,25-26H,1-4H3 3,4,7,11-tetrahydroxy-6-methoxy-2,2,5-trimethyl-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-10-one 387.38 131751166 BXGC0002567 23-Acetoxysoladulcidine C29H47NO4 HQJSCXYJQVACQR-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11NCC(C)CC1OC(C)=O InChI=1S/C29H47NO4/c1-16-12-25(33-18(3)31)29(30-15-16)17(2)26-24(34-29)14-23-21-7-6-19-13-20(32)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-26,30,32H,6-15H2,1-5H3 16-hydroxy-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidine]-3'-yl acetate 473.69 131751167 BXGC0002568 Cyclopentanone C5H8O BGTOWKSIORTVQH-UHFFFAOYSA-N O=C1CCCC1 InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 cyclopentanone 84.12 8452 MFW 50028830 CHEMBL18620 BXGC0002569 3-Decanol C10H22O ICEQLCZWZXUUIJ-UHFFFAOYSA-N CCCCCCCC(O)CC InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3 decan-3-ol 158.28 519158 BXGC0002570 2-Decanone C10H20O ZAJNGDIORYACQU-UHFFFAOYSA-N CCCCCCCCC(C)=O InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3 decan-2-one 156.27 12741 50409665 CHEMBL47127 BXGC0002571 (Z)-2-Heptenal C7H12O NDFKTBCGKNOHPJ-WAYWQWQTSA-N CCCC\C=C/C=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5- (2Z)-hept-2-enal 112.17 5362616 BXGC0002572 Dimethyl disulfide C2H6S2 WQOXQRCZOLPYPM-UHFFFAOYSA-N CSSC InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 (methyldisulfanyl)methane 94.2 12232 233038 CHEMBL1347061 BXGC0002573 2,6-Dimethyl-2,4-heptadiene C9H16 HQTKNGJJNNTBLG-WAYWQWQTSA-N CC(C)\C=C/C=C(C)C InChI=1S/C9H16/c1-8(2)6-5-7-9(3)4/h5-8H,1-4H3/b6-5- (4Z)-2,6-dimethylhepta-2,4-diene 124.22 56999211 BXGC0002574 3,4-Dimethylheptane C9H20 MAKRYGRRIKSDES-UHFFFAOYSA-N CCCC(C)C(C)CC InChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3 3,4-dimethylheptane 128.26 13534 BXGC0002575 3,3-Dimethylhexane C8H18 KUMXLFIBWFCMOJ-UHFFFAOYSA-N CCCC(C)(C)CC InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3 3,3-dimethylhexane 114.23 11233 BXGC0002576 N-Nitrosodimethylamine C2H6N2O UMFJAHHVKNCGLG-UHFFFAOYSA-N CN(C)N=O InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3 dimethyl(nitroso)amine 74.08 6124 73982 CHEMBL117311 BXGC0002577 Heliannone C C16H14O5 BMGKZGNJRBKRFC-UHFFFAOYSA-N COC1=C(O)C=CC2=C1OC(CC2=O)C1=CC=C(O)C=C1 InChI=1S/C16H14O5/c1-20-16-12(18)7-6-11-13(19)8-14(21-15(11)16)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3 7-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 286.28 10636929 BXGC0002578 Heliannone B C17H16O5 JICUYFPHCQPXNY-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(=O)CC(O2)C1=CC=C(O)C=C1 InChI=1S/C17H16O5/c1-20-14-8-7-12-13(19)9-15(22-16(12)17(14)21-2)10-3-5-11(18)6-4-10/h3-8,15,18H,9H2,1-2H3 2-(4-hydroxyphenyl)-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one 300.31 10851748 BXGC0002579 (Z)-Resveratrol 3-glucoside C20H22O8 HSTZMXCBWJGKHG-BUFXCDORSA-N OC[C@H]1O[C@@H](OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 390.38 10178463 CHEMBL509386 BXGC0002580 Spinacetin 3-(2''-feruloylgentiobioside) C39H42O21 JPWBILVSQWPLAW-WEVVVXLNSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OCC3OC(OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1 InChI=1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13- 2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 846.74 131751170 BXGC0002581 Spinacetin 3-(2''-apiosylgentiobioside) C34H42O22 NVYWCFHFPXGDKS-CWKIFMPXSA-N COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3/t16 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen- 802.68 75411897 BXGC0002582 Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] C43H48O24 CRMQLXUPYMVANT-FXDLSBRASA-N COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1 InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-3 (2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 948.83 131751171 BXGC0002583 Spinacetin 3-[feruloyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] C44H50O25 OWEXXLIDPNHERV-CYPTYPKOSA-N COC1=CC(=CC=C1O)C1=C(O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1 InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58,15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12,25-26,29-3 (2R,3R,4S,5S,6S)-2-{[(3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 978.85 131751172 BXGC0002584 Dimethyl peroxide C2H6O2 SRXOCFMDUSFFAK-UHFFFAOYSA-N COOC InChI=1S/C2H6O2/c1-3-4-2/h1-2H3 (methylperoxy)methane 62.07 136492 BXGC0002585 Ash AsH UIESIEAPEWREMY-UHFFFAOYSA-N [AsH] InChI=1S/AsH/h1H ?f1-arsanylidene 75.93 5460584 BXGC0002586 Calcium Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N [Ca++] InChI=1S/Ca/q+2 calcium(2+) ion 40.08 271 CA BXGC0002587 Chromium Cr VYZAMTAEIAYCRO-UHFFFAOYSA-N [Cr] InChI=1S/Cr chromium(3+) ion 52 23976 DB11136 BXGC0002588 Magnesium Mg JLVVSXFLKOJNIY-UHFFFAOYSA-N [Mg++] InChI=1S/Mg/q+2 magnesium(2+) ion 24.31 888 DB01378 MG BXGC0002589 Neochrome C40H56O4 ZVKXPPXCNUMUOR-REWZIMNXSA-N [H]\C(=C(/[H])\C(\[H])=C(/C)C([H])=C([H])C(\[H])=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)\C(\[H])=C(/C)\C(\[H])=C(\[H])/C(/[H])=C(\C)C=C=C1C(C)(C)CC(O)CC1(C)O InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11-,17-13-,19-14+,28-15+,29-16+,30-18+,31-20- 6-[(3E,5Z,7E,9Z,11E,13E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol 600.88 BXGC0002590 Phosphorus H3P XYFCBTPGUUZFHI-UHFFFAOYSA-N P InChI=1S/H3P/h1H3 phosphanylidyne 34 24404 CHEMBL2227836 BXGC0002591 Potassium K NPYPAHLBTDXSSS-UHFFFAOYSA-N [K+] InChI=1S/K/q+1 potassium(1+) ion 39.1 813 DB01345 K BXGC0002592 Sodium Na KEAYESYHFKHZAL-UHFFFAOYSA-N [Na] InChI=1S/Na sodium(1+) ion 22.99 5360545 BXGC0002593 (E)-2-Propenyl-1-propenyl disulfide C6H10S2 KBXOGESWPIVMNJ-GQCTYLIASA-N C\C=C\SSCC=C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+ 3-[(1E)-prop-1-en-1-yldisulfanyl]prop-1-ene 146.27 5352855 BXGC0002594 1,2-(2-Propenyl)-disulfane C6H10S2 PFRGXCVKLLPLIP-UHFFFAOYSA-N C=CCSSCC=C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 3-(prop-2-en-1-yldisulfanyl)prop-1-ene 146.27 16590 50318453 CHEMBL366603 BXGC0002595 1,2-Dimercaptocyclopentane C5H10S2 YZVNURZNMBCWGG-UHFFFAOYSA-N SC1CCCC1S InChI=1S/C5H10S2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2 cyclopentane-1,2-dithiol 134.26 12371414 BXGC0002596 1,2-Epithiopropane C3H6S MBNVSWHUJDDZRH-UHFFFAOYSA-N CC1CS1 InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3 2-methylthiirane 74.15 14072 BXGC0002597 1-Propenylallyl thiosulfinate C6H10OS2 UALJWNWDDJRJTL-HWKANZROSA-N C\C=C\SS(=O)CC=C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+ (1E)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene 162.27 10558949 BXGC0002598 2,5-Dimethyltetrahydrothiophene C6H12S IBKCTZVPGMUZGZ-UHFFFAOYSA-N CC1CCC(C)S1 InChI=1S/C6H12S/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3 2,5-dimethylthiolane 116.22 15247 BXGC0002599 2-Propene-1-sulfinothiocic-acids 2-propenyl ester C6H10OS2 JDLKFOPOAOFWQN-UHFFFAOYSA-N C=CCSS(=O)CC=C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene 162.27 65036 50240948 CHEMBL359965 BXGC0002600 2-Propenyl tetrasulfide C3H6S4 LLONXRPRSDJBOF-UHFFFAOYSA-N SSSSCC=C InChI=1S/C3H6S4/c1-2-3-5-7-6-4/h2,4H,1,3H2 (prop-2-en-1-yldisulfanyl)dithioperoxol 170.34 85670385 BXGC0002601 3-Methyl-2-cyclopentene-1-thione C6H8S JBWUENDATZQNBX-UHFFFAOYSA-N CC1=CC(=S)CC1 InChI=1S/C6H8S/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 3-methylcyclopent-2-ene-1-thione 112.19 14252428 BXGC0002602 3-Vinyl-1,2-dithiacyclohex-4-ene C6H8S2 UQXHSMWBRGWFBK-UHFFFAOYSA-N C=CC1SSCC=C1 InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-4,6H,1,5H2 3-ethenyl-3,6-dihydro-1,2-dithiine 144.26 525328 BXGC0002603 3-Vinyl-1,2-dithiin C6H8S2 NLHCAGKOLUBCBZ-UHFFFAOYSA-N C=CC1CC=CSS1 InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-3,5-6H,1,4H2 3-ethenyl-3,4-dihydro-1,2-dithiine 144.26 150636 BXGC0002604 S-Butylcysteine sulfoxide C7H15NO3S CBFHOPPJBYHALQ-RLWMBFFFSA-N CCCCS(=O)C[C@H](N)C(O)=O InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m0/s1 (2R)-2-amino-3-(butane-1-sulfinyl)propanoic acid 193.26 636439 BXGC0002605 Adenosine C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 267.24 60961 DB00640 ADN 14487 CHEMBL477 BXGC0002606 Allyl-1-propenyl tetrasulfide C6H10S4 NCVUECHQCGYXBY-GQCTYLIASA-N C\C=C\SSSSCC=C InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+ 1-[(1E)-prop-1-en-1-yl]-4-(prop-2-en-1-yl)tetrasulfane 210.4 BXGC0002607 Allyl-1-propenyl trisulfide C6H10S3 ABXMBMQLMGNKES-GQCTYLIASA-N C\C=C\SSSCC=C InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4+ 1-[(1E)-prop-1-en-1-yl]-3-(prop-2-en-1-yl)trisulfane 178.34 5352909 BXGC0002608 alpha-Amino butyric acid C4H9NO2 QWCKQJZIFLGMSD-UHFFFAOYSA-N CCC(N)C(O)=O InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) 2-aminobutanoic acid 103.12 6657 92985 CHEMBL55242 BXGC0002609 Aluminum AlH3 AZDRQVAHHNSJOQ-UHFFFAOYSA-N [AlH3] InChI=1S/Al.3H alumane 30.01 14488 BXGC0002610 Aniline C6H7N PAYRUJLWNCNPSJ-UHFFFAOYSA-N NC1=CC=CC=C1 InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 aniline 93.13 6115 DB06728 ANL 92572 CHEMBL538 BXGC0002611 Auxin C10H8NO2 SEOVTRFCIGRIMH-UHFFFAOYSA-M [O-]C(=O)CC1=CNC2=CC=CC=C12 InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1 2-(1H-indol-3-yl)acetate 174.18 801 92694 BXGC0002612 Boron BH3 UORVGPXVDQYIDP-UHFFFAOYSA-N B InChI=1S/BH3/h1H3 boron(3+) ion 13.84 6331 BXGC0002613 Calcium oxalate C2CaO4 QXDMQSPYEZFLGF-UHFFFAOYSA-L [Ca++].[O-]C(=O)C([O-])=O InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2 calcium oxalate 128.1 33005 CHEMBL3184709 BXGC0002614 cis-Ajoene C9H14OS3 IXELFRRANAOWSF-ALCCZGGFSA-N C=CCSS\C=C/CS(=O)CC=C InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5- 3-{[(1Z)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}prop-1-ene 234.4 9881148 CHEMBL122289 BXGC0002615 Cobalt Co GUTLYIVDDKVIGB-UHFFFAOYSA-N [Co] InChI=1S/Co ?f2-cobalt(2+) ion 58.93 104730 BXGC0002616 Copper Cu RYGMFSIKBFXOCR-UHFFFAOYSA-N [Cu] InChI=1S/Cu copper(2+) ion 63.55 23978 DB09130 BXGC0002617 Cyclic sulfur S8 S8 JLQNHALFVCURHW-UHFFFAOYSA-N S1SSSSSSS1 InChI=1S/S8/c1-2-4-6-8-7-5-3-1 octathiocane 256.52 66348 PS9 BXGC0002618 Di-1-propenyl trisulfide C6H10S3 RWAJLLGQYHTAMT-GGWOSOGESA-N [H]\C(C)=C(\[H])SSS\C([H])=C(/[H])C InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-6H,1-2H3/b5-3+,6-4+ bis[(1E)-prop-1-en-1-yl]trisulfane 178.33 5352793 BXGC0002619 Di-2-propenyl-sulfane C6H10S UBJVUCKUDDKUJF-UHFFFAOYSA-N C=CCSCC=C InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 3-(prop-2-en-1-ylsulfanyl)prop-1-ene 114.21 11617 50318452 CHEMBL170458 BXGC0002620 Dimethyl hexasulfide C2H6S6 IFPVWYIKESOXEL-UHFFFAOYSA-N CSSSSSSC InChI=1S/C2H6S6/c1-3-5-7-8-6-4-2/h1-2H3 dimethylhexasulfane 222.46 10149128 BXGC0002621 Dimethyl pentasulfide C2H6S5 HFHOSCCMQJJVKR-UHFFFAOYSA-N CSSSSSC InChI=1S/C2H6S5/c1-3-5-7-6-4-2/h1-2H3 dimethylpentasulfane 190.39 81772 BXGC0002622 Dimethyl sulfide C2H6S QMMFVYPAHWMCMS-UHFFFAOYSA-N CSC InChI=1S/C2H6S/c1-3-2/h1-2H3 (methylsulfanyl)methane 62.13 1068 MSM CHEMBL15580 BXGC0002623 Dimethyl thiosulfinate C2H6OS2 RRGUMJYEQDVBFP-UHFFFAOYSA-N CSS(C)=O InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3 (methanesulfinylsulfanyl)methane 110.2 95200 CHEMBL403038 BXGC0002624 Dipropyl sulfide C6H14S ZERULLAPCVRMCO-UHFFFAOYSA-N CCCSCCC InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3 1-(propylsulfanyl)propane 118.24 8118 BXGC0002625 Dipropyl tetrasulfide C6H14S4 GJKGKILUTIBVOI-UHFFFAOYSA-N CCCSSSSCCC InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3 dipropyltetrasulfane 214.44 104285 CHEMBL2030130 BXGC0002626 Disulfides H2S2 BWGNESOTFCXPMA-UHFFFAOYSA-N SS InChI=1S/H2S2/c1-2/h1-2H dithioperoxol 66.15 108196 S2H BXGC0002627 17alpha-ethynylestradiol C20H24O2 BFPYWIDHMRZLRN-SLHNCBLASA-N [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 (1S,10R,11S,14R,15S)-14-ethynyl-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5-triene-5,14-diol 296.4 5991 DB00977 3WF 50187243 CHEMBL691 BXGC0002628 Ethyl 2-propene sulfinate C5H10O2S FUZBQGFVQBLMHA-UHFFFAOYSA-N CCOS(=O)CC=C InChI=1S/C5H10O2S/c1-3-5-8(6)7-4-2/h3H,1,4-5H2,2H3 ethyl prop-2-ene-1-sulfinate 134.19 6366717 BXGC0002629 F-Chlorogenin C27H44O4 PZNPHSFXILSZTM-JUGSJECZSA-N [H][C@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(O)[C@@]5([H])C[C@@]([H])(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CO1)O2 InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1 (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16',19'-diol 432.65 12303065 CHEMBL2047364 BXGC0002630 gamma-Glutamyl-cysteine C8H14N2O5S RITKHVBHSGLULN-WHFBIAKZSA-N N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1 (2S)-2-amino-4-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}butanoic acid 250.27 123938 DB03408 3GC CHEMBL460831 BXGC0002631 gamma-L-Glutamyl-L-leucine C11H20N2O5 MYFMARDICOWMQP-YUMQZZPRSA-N CC(C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 (2S)-2-[(4S)-4-amino-4-carboxybutanamido]-4-methylpentanoic acid 260.29 151023 BXGC0002632 Germanium Ge GNPVGFCGXDBREM-UHFFFAOYSA-N [Ge] InChI=1S/Ge germanium(4+) ion 72.64 6326954 BXGC0002633 Guanosine C10H13N5O5 NYHBQMYGNKIUIF-UHFFFAOYSA-N NC1=NC(=O)C2=C(N1)N(C=N2)C1OC(CO)C(O)C1O InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one 283.24 765 CHEMBL278434 BXGC0002634 Heptadecanone C17H34O NFRKSAMCQGIGRC-UHFFFAOYSA-N CCCCCCCCCCC(=O)CCCCCC InChI=1S/C17H34O/c1-3-5-7-9-10-11-12-14-16-17(18)15-13-8-6-4-2/h3-16H2,1-2H3 heptadecan-7-one 254.45 292627 BXGC0002635 Hexa-1,5-dienyl trisulfide C6H10S3 UHZPAMDDFODOJH-AATRIKPKSA-N SSS\C=C\CCC=C InChI=1S/C6H10S3/c1-2-3-4-5-6-8-9-7/h2,5-7H,1,3-4H2/b6-5+ [(1E)-hexa-1,5-dien-1-ylsulfanyl]dithioperoxol 178.34 BXGC0002636 Iodine I2 PNDPGZBMCMUPRI-UHFFFAOYSA-N II InChI=1S/I2/c1-2 diiodane 253.81 807 DB05382 I2I CHEMBL1201225 BXGC0002637 Manganese Mn PWHULOQIROXLJO-UHFFFAOYSA-N [Mn] InChI=1S/Mn manganese(2+) ion 54.94 23930 BXGC0002638 Methane sulfinothiocic acid 2-propenyl-ester C4H8O2S2 PGMBAYKBYBXNNR-UHFFFAOYSA-N CC=CSS(C)(=O)=O InChI=1S/C4H8O2S2/c1-3-4-7-8(2,5)6/h3-4H,1-2H3 1-(methanesulfonylsulfanyl)prop-1-ene 152.23 BXGC0002639 Methyl-1-propenyl thiosulfinate C4H8OS2 LXYFYPXBSIMFKX-ONEGZZNKSA-N CSS(=O)\C=C\C InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+ {[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}methane 136.24 5319763 BXGC0002640 Methyl-1-propenyl trisulfide C4H8S3 WPRUFZZPIFLBDG-UHFFFAOYSA-N CSSSC=CC InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3-4H,1-2H3 1-methyl-3-(prop-1-en-1-yl)trisulfane 152.29 528712 BXGC0002641 Methylajoene C4H6 QNRMTGGDHLBXQZ-UHFFFAOYSA-N CC=C=C InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 buta-1,2-diene 54.09 11535 BXGC0002642 Methylallyl hexasulfide C4H8S6 YMBHHVFKVLAMOS-UHFFFAOYSA-N CSSSSSSCC=C InChI=1S/C4H8S6/c1-3-4-6-8-10-9-7-5-2/h3H,1,4H2,2H3 1-methyl-6-(prop-2-en-1-yl)hexasulfane 248.5 10308071 BXGC0002643 Methylallyl pentasulfide C4H8S5 BFVOYECMMKLFQJ-UHFFFAOYSA-N CSSSSSCC=C InChI=1S/C4H8S5/c1-3-4-6-8-9-7-5-2/h3H,1,4H2,2H3 1-methyl-5-(prop-2-en-1-yl)pentasulfane 216.43 528713 BXGC0002644 Methylcysteine sulfoxide C22H37NO5S2 NLJMYOADVICNFV-UHFFFAOYSA-N CNC(CS)C(O)=O.CCCCCCCCS(=O)C(C)CC1=CC2=C(OCO2)C=C1 InChI=1S/C18H28O3S.C4H9NO2S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17;1-5-3(2-8)4(6)7/h9-10,13,15H,3-8,11-12,14H2,1-2H3;3,5,8H,2H2,1H3,(H,6,7) 2-(methylamino)-3-sulfanylpropanoic acid; 5-[2-(octane-1-sulfinyl)propyl]-2H-1,3-benzodioxole 459.66 87113437 BXGC0002645 Methyl-2-propenyl trisulfide C4H8S3 JGMPRNFEEAJLAJ-UHFFFAOYSA-N CSSSCC=C InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3 1-methyl-3-(prop-2-en-1-yl)trisulfane 152.3 61926 BXGC0002646 Methylpropenyl tetrasulfide C4H8S4 JVAMVFJAZPOUHO-ONEGZZNKSA-N CSSSS\C=C\C InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3-4H,1-2H3/b4-3+ 1-methyl-4-[(1E)-prop-1-en-1-yl]tetrasulfane 184.37 5352689 BXGC0002647 Methyl-trans-propenyl disulfide C4H8S2 FUDUFCLRGSEHAJ-ONEGZZNKSA-N CSS\C=C\C InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3+ (1E)-1-(methyldisulfanyl)prop-1-ene 120.24 5366552 BXGC0002648 Molybdenum Mo ZOKXTWBITQBERF-UHFFFAOYSA-N [Mo] InChI=1S/Mo molybdenum(2+) ion 95.94 23932 MO BXGC0002649 Ornithine C5H12N2O2 AHLPHDHHMVZTML-UHFFFAOYSA-N NCCCC(N)C(O)=O InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) (2S)-2,5-diaminopentanoic acid 132.16 389 CHEMBL2009502 BXGC0002650 Pentadecanone C15H30O VUXXXYMMZBAUSE-UHFFFAOYSA-N CCCCCCCCC(=O)CCCCCC InChI=1S/C15H30O/c1-3-5-7-9-10-12-14-15(16)13-11-8-6-4-2/h3-14H2,1-2H3 pentadecan-7-one 226.4 292625 BXGC0002651 Polysaccharides C18H32O16 FYGDTMLNYKFZSV-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(O)OC3CO)OC2CO)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 504.44 871 BXGC0002652 cis-1-Propenyl allyl disulfide C6H10S2 KBXOGESWPIVMNJ-XQRVVYSFSA-N C\C=C/SSCC=C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4- 3-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene 146.27 5352907 BXGC0002653 Propene C3H6 QQONPFPTGQHPMA-UHFFFAOYSA-N CC=C InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 prop-1-ene 42.08 8252 CHEMBL117213 BXGC0002654 Propenyl methyl thiosulfinate C4H8OS2 FCQZRAVPZFRUNA-ONEGZZNKSA-N C\C=C\SS(C)=O InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+ (1E)-1-(methanesulfinylsulfanyl)prop-1-ene 136.24 10129986 BXGC0002655 Propyl allyl trisulfide C6H12S3 IXJMGVJLUBBAQW-UHFFFAOYSA-N CCCSSSCC=C InChI=1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3H,1,4-6H2,2H3 1-(prop-2-en-1-yl)-3-propyltrisulfane 180.35 525330 BXGC0002656 Prostaglandin A-1 C20H32O4 BGKHCLZFGPIKKU-OWBHPGMISA-N CCCCCC(O)\C=C/C1C=CC(=O)C1CCCCCCC(O)=O InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12- 7-{2-[(1Z)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}heptanoic acid 336.47 BXGC0002657 Prostaglandin A-2 C20H30O4 MYHXHCUNDDAEOZ-BMZFSJBMSA-N CCCCCC(O)\C=C\C1C=CC(=O)C1C\C=C\CCCC(O)=O InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4+,14-12+ (5E)-7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}hept-5-enoic acid 334.45 5353901 BXGC0002658 Prostaglandin B-1 C20H32O4 YBHMPNRDOVPQIN-OWBHPGMISA-N CCCCCC(O)\C=C/C1=C(CCCCCCC(O)=O)C(=O)CC1 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12- 7-{2-[(1Z)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}heptanoic acid 336.47 BXGC0002659 Prostaglandin B-2 C20H30O4 PRFXRIUZNKLRHM-BMZFSJBMSA-N CCCCCC(O)\C=C\C1=C(C\C=C\CCCC(O)=O)C(=O)CC1 InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4+,14-12+ (5E)-7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoic acid 334.45 5353903 BXGC0002660 Prostaglandin E-1 C20H34O5 GMVPRGQOIOIIMI-OUKQBFOZSA-N CCCCCC(O)\C=C\C1C(O)CC(=O)C1CCCCCCC(O)=O InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+ 7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}heptanoic acid 354.48 5353401 CHEMBL3276444 BXGC0002661 Prostaglandin E-2 C20H32O5 XEYBRNLFEZDVAW-ZQDYKODVSA-N CCCCCC(O)\C=C\C1C(O)CC(=O)C1C\C=C/CCCC(O)=O InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+ (5Z)-7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}hept-5-enoic acid 352.47 16219826 BXGC0002662 Prostaglandin F-1-alpha C20H36O5 DZUXGQBLFALXCR-OUKQBFOZSA-N CCCCCC(O)\C=C\C1C(O)CC(O)C1CCCCCCC(O)=O InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+ 7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}heptanoic acid 356.5 5353905 BXGC0002663 Prostaglandin F-2-alpha C20H34O5 PXGPLTODNUVGFL-RTYMFESYSA-N CCCCCC(O)\C=C\C1C(O)CC(O)C1C\C=C\CCCC(O)=O InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+ (5E)-7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}hept-5-enoic acid 354.48 5353586 BXGC0002664 Protodesgalactotigonin C56H94O28 FJLUJBDSFBGOPL-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)7 2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-tri 1215.33 14464370 BXGC0002665 S-Allylmercaptocysteine C6H11NO2S2 WYQZZUUUOXNSCS-YFKPBYRVSA-N N[C@@H](CSSCC=C)C(O)=O InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 (2R)-2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid 193.29 9794159 BXGC0002666 S-Methyl-L-cysteine sulfoxide C4H9NO3S ZZLHPCSGGOGHFW-BUKSALPDSA-N CS(=O)C[C@H](N)C(O)=O InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 (2R)-2-amino-3-methanesulfinylpropanoic acid 151.18 182092 CHEMBL464167 BXGC0002667 S-N-Methylcysteine C4H9NO2S IDIDJDIHTAOVLG-VKHMYHEASA-N CSC[C@H](N)C(O)=O InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 (2R)-2-amino-3-(methylsulfanyl)propanoic acid 135.19 24417 DB02216 50213729 CHEMBL394875 BXGC0002668 S-Propenylcysteine C6H11NO2S HYGGRRPFVXHQQW-HRJJCQLASA-N C\C=C\SC[C@H](N)C(O)=O InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1 (2R)-2-amino-3-[(1E)-prop-1-en-1-ylsulfanyl]propanoic acid 161.22 11989381 BXGC0002669 S-Propylcysteine sulphoxide C6H13NO3S JZKMSAGUCSIIAH-ITZCMCNPSA-N CCCS(=O)C[C@H](N)C(O)=O InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1 (2R)-2-amino-3-(propane-1-sulfinyl)propanoic acid 179.24 87309 BXGC0002670 Salicylates C7H5O3 YGSDEFSMJLZEOE-UHFFFAOYSA-M OC(=O)C1=CC=CC=C1[O-] InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1 2-carboxybenzen-1-olate 137.12 54675850 85513 BXGC0002671 Sapogenins C27H44O2 INLFWQCRAJUDCR-IQVMEADQSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CCC5([H])CCCC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@]([H])(C)CO1)O2 InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18-,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane] 400.65 21139920 BXGC0002672 Saponins C55H86O24 AXNVHPCVMSNXNP-ZELRDNAQSA-N [H]\C(C)=C(/C)C(=O)O[C@@]1([H])[C@]([H])(OC(C)=O)[C@]2(CO)[C@]([H])(O)C[C@]3(C)C(=CCC4([H])[C@@]5(C)CC[C@]([H])(O[C@]6([H])O[C@]([H])(C(O)=O)[C@@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@]([H])(O)[C@@]6([H])O[C@]6([H])O[C@]( InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(6 (2S,3S,4S,5R,6R)-6-{[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydro 1131.27 6540709 BXGC0002673 Silicon H4Si BLRPTPMANUNPDV-UHFFFAOYSA-N [SiH4] InChI=1S/H4Si/h1H4 silicon(4+) ion 32.12 23953 BXGC0002674 Sterols C17H28O FPXSXMFOYWRHDX-UHFFFAOYSA-N OC1CCC2C(CCC3C4CCCC4CCC23)C1 InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2 tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 248.4 1107 BXGC0002675 Sugars C12H22O11 CZMRCDWAGMRECN-UGDNZRGBSA-N OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 342.3 5988 DB02772 SUC 50108105 CHEMBL253582 BXGC0002676 Sulfides S UCKMPCXJQFINFW-UHFFFAOYSA-N [S--] InChI=1S/S/q-2 sulfanediide 32.07 29109 BXGC0002677 Sulfur S NINIDFKCEFEMDL-UHFFFAOYSA-N [S] InChI=1S/S hydrogen sulfide 32.07 5362487 CHEMBL2105487 BXGC0002678 Tellurium Te PORWMNRCUJJQNO-UHFFFAOYSA-N [Te] InChI=1S/Te ?f?-tellanetetraylium 127.6 6327182 BXGC0002679 Tin H4Sn OLGIDLDDXHSYFE-UHFFFAOYSA-N [SnH4] InChI=1S/Sn.2H ?f?-tin(4+) ion 122.74 23962 BXGC0002680 trans-S-(1-Propenyl)-cysteine disulfide C6H11NO2S2 UONBGLRRZCOLDM-HRJJCQLASA-N C\C=C\SSC[C@H](N)C(O)=O InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m0/s1 (2R)-2-amino-3-[(1E)-prop-1-en-1-yldisulfanyl]propanoic acid 193.29 58219330 BXGC0002681 Uranium U JFALSRSLKYAFGM-UHFFFAOYSA-N [U] InChI=1S/U uranium 238.03 23989 U1 BXGC0002682 Zinc Zn HCHKCACWOHOZIP-UHFFFAOYSA-N [Zn] InChI=1S/Zn zinc(2+) ion 65.41 23994 DB01593 CHEMBL1201279 BXGC0002683 1-O-Feruloyl-beta-D-glucose C16H20O9 ADHNTNYEJYJUCU-ZSJFXSENSA-N COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1 InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-15-14(21)13(20)11(7-17)24-16(15)22/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16?/m1/s1 (3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 356.32 BXGC0002684 cis-Propyl 2-propenyl disulfide C6H12S2 FCSSPCOFDUKHPV-UHFFFAOYSA-N CCCSSCC=C InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3 3-(propyldisulfanyl)prop-1-ene 148.29 16591 CHEMBL3187351 BXGC0002685 Dialanine C6H12N2O3 DEFJQIDDEAULHB-UHFFFAOYSA-N CC(N)C(O)=NC(C)C(O)=O InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11) (2R)-2-[(2R)-2-aminopropanamido]propanoic acid 160.17 601 50085124 CHEMBL52461 BXGC0002686 Dotriacontanal C32H64O NNZVKPZICXRDJI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C32H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h32H,2-31H2,1H3 dotriacontanal 464.85 185893 BXGC0002687 gamma-L-Glutamyl-S-(prop-1-enyl)-L-cysteine C11H18N2O5S MUFSTXJBHAEIBT-ZASJQLQOSA-N C\C=C\SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-/m0/s1 (2S)-2-amino-4-{[(1R)-1-carboxy-2-[(1E)-prop-1-en-1-ylsulfanyl]ethyl]carbamoyl}butanoic acid 290.34 87289205 BXGC0002688 S-(1-Propenyl)-cysteine sulfoxide C6H11NO3S OKYHUOHBRKWCQJ-FTJYXMLISA-N C\C=C\S(=O)C[C@H](N)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 (2R)-2-amino-3-[(1E)-prop-1-ene-1-sulfinyl]propanoic acid 177.22 5281112 CHEMBL464373 BXGC0002689 4-O-Methylglucuronic acid C7H12O7 QGGOCWIJGWDKHC-FSIIMWSLSA-N [H][C@](O)(C=O)[C@@]([H])(O)[C@]([H])(OC)[C@]([H])(O)C(O)=O InChI=1S/C7H12O7/c1-14-6(5(11)7(12)13)4(10)3(9)2-8/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6-/m0/s1 (2S,3S,4R,5R)-2,4,5-trihydroxy-3-methoxy-6-oxohexanoic acid 208.17 151010 BXGC0002690 alpha-Catechin C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 290.27 72276 28E 23417 CHEMBL583912 BXGC0002691 Antimony Sb WATWJIUSRGPENY-UHFFFAOYSA-N [Sb] InChI=1S/Sb antimony(3+) ion 121.76 5354495 BXGC0002692 Arsenic AsH3 RBFQJDQYXXHULB-UHFFFAOYSA-N [AsH3] InChI=1S/AsH3/h1H3 arsenic(3+) ion 77.95 23969 ARS CHEMBL1231052 BXGC0002693 Barium Ba MUBOSUMMMUSVEO-UHFFFAOYSA-N [Ba] InChI=1S/Ba.2H barium(2+) ion 137.33 BXGC0002694 Bromine Br2 GDTBXPJZTBHREO-UHFFFAOYSA-N BrBr InChI=1S/Br2/c1-2 dibromane 159.81 24408 BXGC0002695 Cadmium Cd BDOSMKKIYDKNTQ-UHFFFAOYSA-N [Cd] InChI=1S/Cd cadmium(2+) ion 112.41 23973 BXGC0002696 Cesium Cs TVFDJXOCXUVLDH-UHFFFAOYSA-N [Cs] InChI=1S/Cs caesium 132.91 5354618 BXGC0002697 Europium Eu OGPBJKLSAFTDLK-UHFFFAOYSA-N [Eu] InChI=1S/Eu europium 151.96 23981 BXGC0002698 Fluorine F KRHYYFGTRYWZRS-UHFFFAOYSA-M [F-] InChI=1S/FH/h1H/p-1 fluoride 19 28179 F 26978 CHEMBL1362 BXGC0002699 Gadoleic acid C20H38O2 LQJBNNIYVWPHFW-QXMHVHEDSA-N [H]\C(CCCCCCCCCC)=C(/[H])CCCCCCCC(O)=O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11- (9Z)-icos-9-enoic acid 310.52 5282767 BXGC0002700 Hafnium Hf VBJZVLUMGGDVMO-UHFFFAOYSA-N [Hf] InChI=1S/Hf hafnium 178.49 23986 BXGC0002701 Lanthanum La FZLIPJUXYLNCLC-UHFFFAOYSA-N [La] InChI=1S/La lanthanum 138.91 23926 BXGC0002702 Lead Pb RVPVRDXYQKGNMQ-UHFFFAOYSA-N [Pb++] InChI=1S/Pb/q+2 ?f2-lead(2+) ion 207.2 73212 PB BXGC0002703 Lutetium Lu PSDMOPINLDTFSZ-UHFFFAOYSA-N [Lu+3] InChI=1S/Lu/q+3 lutetium(3+) ion 174.97 185495 LU BXGC0002704 Mercury Hg QSHDDOUJBYECFT-UHFFFAOYSA-N [Hg] InChI=1S/Hg mercury(2+) ion 200.59 23931 BXGC0002705 Rubidium Rb IGLNJRXAVVLDKE-UHFFFAOYSA-N [Rb] InChI=1S/Rb rubidium(1+) ion 85.47 5357696 BXGC0002706 Samarium Sm KZUNJOHGWZRPMI-UHFFFAOYSA-N [Sm] InChI=1S/Sm samarium 150.36 23951 BXGC0002707 Scandium Sc SIXSYDAISGFNSX-UHFFFAOYSA-N [Sc] InChI=1S/Sc scandium 44.96 23952 BXGC0002708 Strontium Sr PWYYWQHXAPXYMF-UHFFFAOYSA-N [Sr++] InChI=1S/Sr/q+2 strontium(2+) ion 87.62 104798 SR BXGC0002709 Tantalum Ta GUVRBAGPIYLISA-UHFFFAOYSA-N [Ta] InChI=1S/Ta tantalum(5+) ion 180.95 23956 TA0 BXGC0002710 Thorium Th ZSLUVFAKFWKJRC-UHFFFAOYSA-N [Th] InChI=1S/Th thorium 232.04 23960 BXGC0002711 Titanium Ti RTAQQCXQSZGOHL-UHFFFAOYSA-N [Ti] InChI=1S/Ti titanium(4+) ion 47.87 23963 BXGC0002712 Tungsten W WFKWXMTUELFFGS-UHFFFAOYSA-N [W] InChI=1S/W tungsten(4+) ion 183.84 23964 BXGC0002713 Vanadium V LEONUFNNVUYDNQ-UHFFFAOYSA-N [V] InChI=1S/V vanadium 50.94 23990 BXGC0002714 Ytterbium Yb NAWDYIZEMPQZHO-UHFFFAOYSA-N [Yb] InChI=1S/Yb ytterbium 173.04 23992 BXGC0002715 5-Stigmastene-3beta,7alpha-diol C29H50O2 SXJVFYZNUGGHRG-DABQDANMSA-N CC[C@H](CC[C@@H](C)C1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23?,24?,25?,26-,27?,28+,29-/m1/s1 (2R,5S,9S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-5,9-diol 430.71 BXGC0002716 beta-Methylthiopropionic acid ethyl ester C6H12O2S YSNWHRKJEKWJNY-UHFFFAOYSA-N CCOC(=O)CCSC InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3 ethyl 3-(methylsulfanyl)propanoate 148.22 61592 BXGC0002717 beta-Methylthiopropionic acid methyl ester C5H10O2S DMMJVMYCBULSIS-UHFFFAOYSA-N COC(=O)CCSC InChI=1S/C5H10O2S/c1-7-5(6)3-4-8-2/h3-4H2,1-2H3 methyl 3-(methylsulfanyl)propanoate 134.2 61641 CHEMBL119603 BXGC0002718 Esters C28H46O2 YEYCQJVCAMFWCO-PXBBAZSNSA-N [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC=O InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl formate 414.67 165217 BXGC0002719 Methyl-beta-hydroxybutyrate C5H10O3 LDLDJEAVRNAEBW-UHFFFAOYSA-N COC(=O)CC(C)O InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3 methyl 3-hydroxybutanoate 118.13 15146 BXGC0002720 Methyl-beta-hydroxyhexanoate C7H14O3 ACCRBMDJCPPJDX-UHFFFAOYSA-N CCCC(O)CC(=O)OC InChI=1S/C7H14O3/c1-3-4-6(8)5-7(9)10-2/h6,8H,3-5H2,1-2H3 methyl 3-hydroxyhexanoate 146.18 519845 BXGC0002721 Methylisocaproate C7H14O2 KBCOVKHULBZKNY-UHFFFAOYSA-N COC(=O)CCC(C)C InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3 methyl 4-methylpentanoate 130.18 17008 BXGC0002722 Nitrate NO3 NHNBFGGVMKEFGY-UHFFFAOYSA-N [O-][N+]([O-])=O InChI=1S/NO3/c2-1(3)4/q-1 nitrate 62 943 NO3 26988 CHEMBL186200 BXGC0002723 Phosphatase C6H16NNa2O12P KAKKHKRHCKCAGH-UHFFFAOYSA-L O.O.O.O.O.O.[Na+].[Na+].[O-][N+](=O)C1=CC=C(OP([O-])([O-])=O)C=C1 InChI=1S/C6H6NO6P.2Na.6H2O/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12;;;;;;;;/h1-4H,(H2,10,11,12);;;6*1H2/q;2*+1;;;;;;/p-2 disodium hexahydrate 4-nitrophenyl phosphate 371.14 2723710 BXGC0002724 (+)-trans-Carveol C10H16O BAVONGHXFVOKBV-VHSXEESVSA-N CC(=C)[C@H]1CC=C(C)[C@H](O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m0/s1 (1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol 152.23 443178 BXGC0002725 1,4-Terpinenol C10H18O WRYLYDPHFGVWKC-UHFFFAOYSA-N CC(C)C1(O)CCC(C)=CC1 InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3 4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol 154.25 11230 CHEMBL507795 BXGC0002726 1,5-Cineole C10H18O SCBPMTMIWOKDGL-AGROOBSYSA-N CC(C)C1CC[C@@]2(C)C[C@@H]1O2 InChI=1S/C10H18O/c1-7(2)8-4-5-10(3)6-9(8)11-10/h7-9H,4-6H2,1-3H3/t8?,9-,10-/m0/s1 (1S,5S)-1-methyl-4-(propan-2-yl)-6-oxabicyclo[3.1.1]heptane 154.25 BXGC0002727 1-Dihydrocarveol C10H18O KRCZYMFUWVJCLI-UHFFFAOYSA-N CC1CCC(CC1O)C(C)=C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 12072 BXGC0002728 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran C10H16O KBPPPUZMFQKLNP-UHFFFAOYSA-N CC1COC2C=C(C)CCC12 InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3 3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran 152.24 586292 BXGC0002729 3,6-Dimethylcoumaran C10H12O NUGFZCHRZRZHLK-UHFFFAOYSA-N CC1COC2=CC(C)=CC=C12 InChI=1S/C10H12O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h3-5,8H,6H2,1-2H3 3,6-dimethyl-2,3-dihydro-1-benzofuran 148.21 58047283 BXGC0002730 4-Methylaesculetin C10H8O4 KVOJTUXGYQVLAJ-UHFFFAOYSA-N CC1=CC(=O)OC2=C1C=C(O)C(O)=C2 InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3 6,7-dihydroxy-4-methyl-2H-chromen-2-one 192.17 5319502 50078820 CHEMBL313244 BXGC0002731 alpha-Carvone C10H14O ULDHMXUKGWMISQ-UHFFFAOYSA-N CC(=C)C1CC=C(C)C(=O)C1 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one 150.22 7439 CHEMBL15676 BXGC0002732 alpha-Pyronene C10H16 LKNRSUKTEIJIAS-UHFFFAOYSA-N CC1C(C)=CC=CC1(C)C InChI=1S/C10H16/c1-8-6-5-7-10(3,4)9(8)2/h5-7,9H,1-4H3 1,5,5,6-tetramethylcyclohexa-1,3-diene 136.23 10581 BXGC0002733 beta-Eudesmol C15H26O BOPIMTNSYWYZOC-VNHYZAJKSA-N CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]propan-2-ol 222.37 91457 CHEMBL88244 BXGC0002734 Calamenene C15H22 PGTJIOWQJWHTJJ-UHFFFAOYSA-N CC(C)C1CCC(C)C2=CC=C(C)C=C12 InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3 1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene 202.34 10224 BXGC0002735 Carotene C40H56 OENHQHLEOONYIE-JLTXGRSLSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ 1,3,3-trimethyl-2-[(1E,3E,5E,7Z,9Z,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene 536.89 5280489 BCR 54988 CHEMBL1293 BXGC0002736 cis-Carveol C10H16O BAVONGHXFVOKBV-UHFFFAOYSA-N CC(=C)C1CC=C(C)C(O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol 152.24 7438 CHEMBL1385229 BXGC0002737 cis-Ligustilide C12H16O2 WHNUXUAEXHHXPK-UHFFFAOYSA-N CCC1(C)C2OC(=O)C3C=CCCC123 InChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3 2-ethyl-2-methyl-4-oxatricyclo[4.4.0.01,3]dec-7-en-5-one 192.25 158018 BXGC0002738 D-(+)-dihydrocarvone C10H16O AZOCECCLWFDTAP-RKDXNWHRSA-N C[C@@H]1CC[C@H](CC1=O)C(C)=C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 (2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one 152.23 22227 CHEMBL2268553 BXGC0002739 Dillanol C18H12O5 ZFAGJQRGJIBDCJ-UHFFFAOYSA-N COC1=CC2=C(C=C1)C=CC1=C2C(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C18H12O5/c1-22-11-4-2-9-3-5-14-16(12(9)8-11)18(21)17-13(20)6-10(19)7-15(17)23-14/h2-8,19-20H,1H3 1,3-dihydroxy-10-methoxy-12H-5-oxatetraphen-12-one 308.28 BXGC0002740 Dillanoside C24H22O10 MNMKDPGRWWQDGI-UHFFFAOYSA-N COC1=CC2=C(C=C1)C=CC1=C2C(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O InChI=1S/C24H22O10/c1-31-11-4-2-10-3-5-15-18(13(10)6-11)21(28)19-14(26)7-12(8-16(19)33-15)32-24-23(30)22(29)20(27)17(9-25)34-24/h2-8,17,20,22-27,29-30H,9H2,1H3 1-hydroxy-10-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12H-5-oxatetraphen-12-one 470.43 BXGC0002741 gamma-Pinene C10H16 XJBOZKOSICCONT-NPPUSCPJSA-N CC1C=C[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7?,8-,9-/m0/s1 (1R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene 136.23 BXGC0002742 Germacrene D C15H24 GAIBLDCXCZKKJE-RXJOXMPGSA-N CC(C)[C@@H]1CC\C(C)=C\CCC(=C)\C=C\1 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1 (1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene 204.35 5317570 CHEMBL105432 BXGC0002743 Isopiperitenone C10H14O SEZLYIWMVRUIKT-UHFFFAOYSA-N CC(=C)C1CCC(C)=CC1=O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3 3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one 150.22 79036 BXGC0002744 Neocnidolide C12H18O2 UPJFTVFLSIQQAV-KOLCDFICSA-N [H][C@@]1(CCCC)OC(=O)C2=CCCC[C@@]12[H] InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1 (3S,3aR)-3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one 194.27 3083857 CHEMBL2252754 BXGC0002745 Neophytadiene C20H38 NIDGCIPAMWNKOA-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3 7,11,15-trimethyl-3-methylidenehexadec-1-ene 278.52 10446 BXGC0002746 p-Mentha-2,4(8)-diene C10H16 CIPXOBMYVWRNLL-UHFFFAOYSA-N CC1CCC(C=C1)=C(C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3 3-methyl-6-(propan-2-ylidene)cyclohex-1-ene 136.23 102443 BXGC0002747 Phellandrene C10H16 OGLDWXZKYODSOB-UHFFFAOYSA-N CC(C)C1CC=C(C)C=C1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3 2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene 136.24 7460 CHEMBL3188459 BXGC0002748 Salicaldehyde C7H6O2 SMQUZDBALVYZAC-UHFFFAOYSA-N OC1=CC=CC=C1C=O InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H 2-hydroxybenzaldehyde 122.12 6998 NK 50139367 CHEMBL108925 BXGC0002749 trans-p-Mentha-2-en-ol C10H18O CCJSKHHLZKFPGH-UHFFFAOYSA-N CC(C)C1CCC(C)C=C1O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-9,11H,4-5H2,1-3H3 3-methyl-6-(propan-2-yl)cyclohex-1-en-1-ol 154.25 13447111 BXGC0002750 Vicenin C27H30O17 CSNXTSWTBUEIJB-PXJYGDGDSA-N OC[C@H]1O[C@@H](OC2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O17/c28-6-12-15(32)18(35)20(37)26(41-12)43-24-17(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-23(14)25(22(24)39)44-27-21(38)19(36)16(33)13(7-29)42-27/h1-5,12-13,15-16,18-21,26-30,32-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 626.52 5315206 CHEMBL538921 BXGC0002751 1,2-Disehydronorcoclaurine C16H15NO3 CCGUUHSJCGMIMD-UHFFFAOYSA-N OC1=CC=C(CC2=NCCC3=C2C=C(O)C(O)=C3)C=C1 InChI=1S/C16H15NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,18-20H,5-7H2 1-[(4-hydroxyphenyl)methyl]-3,4-dihydroisoquinoline-6,7-diol 269.3 622629 BXGC0002752 14-Hydroxy-25-desoxyrollinicin C37H66O8 HCDACRMLTKJUNU-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)C(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-5-6-7-10-13-16-19-30(39)32-21-22-33(44-32)34-23-24-35(45-34)36(41)31(40)20-17-14-11-8-9-12-15-18-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 5-methyl-3-(2,12,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one 638.92 BXGC0002753 Lirodenine C26H18N2O2P2 LOQRLFDLUYKOGD-UHFFFAOYSA-N O=P(C1=CC=CC=C1)(C1=CC=C(C=C1)C#N)P(=O)(C1=CC=CC=C1)C1=CC=C(C=C1)C#N InChI=1S/C26H18N2O2P2/c27-19-21-11-15-25(16-12-21)31(29,23-7-3-1-4-8-23)32(30,24-9-5-2-6-10-24)26-17-13-22(20-28)14-18-26/h1-18H 4-{[(4-cyanophenyl)(phenyl)phosphoroso](phenyl)phosphoroso}benzonitrile 452.38 417583 BXGC0002754 (E)-8(9)-p-Menthen-1,2-diol C10H18O2 WKZWTZTZWGWEGE-DJBFQZMMSA-N CC(=C)[C@H]1CC[C@@](C)(O)C(O)C1 InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9?,10+/m0/s1 (1R,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol 170.25 130762593 BXGC0002755 (E)-alpha-Bergamotene C15H24 YMBFCQPIMVLNIU-KFWWJZLASA-N CC(C)=CCC[C@@]1(C)[C@H]2C[C@@H]1C(C)=CC2 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m1/s1 (1R,5R,6S)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene 204.35 13889654 BXGC0002756 1,4-Dimethyl-7-(1-methylethenyl)-octahydroazulene C15H24 DUYRYUZIBGFLDD-AAVRWANBSA-N [H][C@@]1(C)CC[C@@]2([H])C1=C[C@@]([H])(CC[C@@]2([H])C)C(C)=C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12-,13-,14-/m1/s1 (1R,3aR,4R,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene 204.36 15560285 BXGC0002757 3,7,11-Trimethyl-1,2,6,10-dodecatrienol C15H26O CRDAMVZIKSXKFV-YFVJMOTDSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CO InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol 222.37 445070 FOF 11021 CHEMBL25308 BXGC0002758 3-Methyl-4-ethylhexane C9H20 OKCRKWVABWILDR-UHFFFAOYSA-N CCC(C)C(CC)CC InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3 3-ethyl-4-methylhexane 128.26 18314 BXGC0002759 3-N-Butyl-4,5-dihydrophthalide C12H16O2 ZPIKVDODKLJKIN-UHFFFAOYSA-N CCCCC1OC(=O)C2=C1CCC=C2 InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3 3-butyl-1,3,4,5-tetrahydro-2-benzofuran-1-one 192.25 173843 CHEMBL2288883 BXGC0002760 3-N-Butylhexahydrophthalide C12H20O2 TZRMFZSOOVBPPN-UHFFFAOYSA-N CCCCC1OC(=O)C2CCCCC12 InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3 3-butyl-octahydro-2-benzofuran-1-one 196.29 12367055 BXGC0002761 8-Hydroxyfalcarinone C17H22O2 STNWZOBISHHDCD-GXDHUFHOSA-N CCCCCCC\C=C\C(O)C#CC#CC(=O)C=C InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10+ (9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one 258.36 BXGC0002762 Alloocimene I C10H16 GQVMHMFBVWSSPF-SOYUKNQTSA-N [H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+ (4E,6E)-2,6-dimethylocta-2,4,6-triene 136.24 5368821 CHEMBL2268552 BXGC0002763 alpha-Cedrene C15H24 IRAQOCYXUMOFCW-OSFYFWSMSA-N [H][C@@]12CC[C@@H](C)[C@]11C[C@@H](C(C)=CC1)C2(C)C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 (1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,?]undec-8-ene 204.35 6431015 BXGC0002764 alpha-Eudesmol C15H26O FCSRUSQUAVXUKK-ILWWEHDPSA-N CC1=CCC[C@]2(C)CC[C@H](CC12)C(C)(C)O InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13?,15-/m1/s1 2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propan-2-ol 222.37 5317269 BXGC0002765 Ammonia H3N QGZKDVFQNNGYKY-UHFFFAOYSA-N N InChI=1S/H3N/h1H3 ammonia 17.03 222 NH3 CHEMBL1160819 BXGC0002766 Apigenin 7-apiosyl-glucoside C26H28O14 OMWBSQBBFSNJKL-WJIQGHJMSA-N OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O InChI=1S/C26H28O14/c27-9-26(35)10-37-25(23(26)34)36-8-18-20(31)21(32)22(33)24(40-18)38-13-5-14(29)19-15(30)7-16(39-17(19)6-13)11-1-3-12(28)4-2-11/h1-7,18,20-25,27-29,31-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1 7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 564.49 101926832 BXGC0002767 Apiumetrin C21H20O10 KMOUJOKENFFTPU-QNDFHXLGSA-N [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 432.38 5280704 50378582 CHEMBL487017 BXGC0002768 Benzoyl benzoate C14H10O3 CHIHQLCVLOXUJW-UHFFFAOYSA-N O=C(OC(=O)C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H benzoyl benzoate 226.23 7167 CHEMBL3185530 BXGC0002769 Choline ascorbate C11H21NO7 FSJVVVCZSRCTBM-HXPAKLQESA-N C[N+](C)(C)CCO.[H][C@](O)(C[O-])C1([H])OC(=O)C(O)=C1O InChI=1S/C6H7O6.C5H14NO/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5-7/h2,5,8-10H,1H2;7H,4-5H2,1-3H3/q-1;+1/t2-,5?;/m0./s1 (2-hydroxyethyl)trimethylazanium (2S)-2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethan-1-olate 279.29 54681543 BXGC0002770 Chrysoeriol 7-apiosyl-glucoside C27H30O15 GYQQQCVFOLKXGH-LDSFXQROSA-N COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1 7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 594.52 101429690 BXGC0002771 cis-3-Hexen-1-yl pyruvate C9H14O3 LKNXTZXOBHAYSR-PLNGDYQASA-N CC\C=C/CCOC(=O)C(C)=O InChI=1S/C9H14O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5H,3,6-7H2,1-2H3/b5-4- (3Z)-hex-3-en-1-yl 2-oxopropanoate 170.21 5363291 BXGC0002772 cis-Carvyl acetate C12H18O2 YTHRBOFHFYZBRJ-RYUDHWBXSA-N CC(=O)O[C@H]1C[C@H](CC=C1C)C(C)=C InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12-/m0/s1 (1S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate 194.27 81544 BXGC0002773 cis-p-Mentha-1(7),8-dien-2-yl acetate C12H18O2 CCLNPVCMIJDJLR-UHFFFAOYSA-N CC(=C)C1CCC(=C)C(C1)OC(C)=O InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h11-12H,1,3,5-7H2,2,4H3 2-methylidene-5-(prop-1-en-2-yl)cyclohexyl acetate 194.27 524461 BXGC0002774 Cnidilide C12H18O2 UXDIXFDKSPCUIX-AXFHLTTASA-N CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1 (3S,3aS,7aR)-3-butyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran-1-one 194.27 160710 CHEMBL2252753 BXGC0002775 Columbianetin C14H14O4 YRAQEMCYCSSHJG-LLVKDONJSA-N CC(C)(O)[C@H]1CC2=C3OC(=O)C=CC3=CC=C2O1 InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1 (8R)-8-(2-hydroxypropan-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one 246.26 442104 BXGC0002776 D-Selinene C15H24 VEGYMPQCXPVQJY-UHFFFAOYSA-N CC(C)C1=CC2=C(C)CCCC2(C)CC1 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3 4,8a-dimethyl-6-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene 204.35 520383 BXGC0002777 Di-N-propylamine C6H15N WEHWNAOGRSTTBQ-UHFFFAOYSA-N CCCNCCC InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3 dipropylamine 101.19 8902 CHEMBL3185961 BXGC0002778 Dihydroisocarveol C10H18O KRCZYMFUWVJCLI-OPRDCNLKSA-N C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 (1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 443163 BXGC0002779 Dodecan-1-al C12H26O LQZZUXJYWNFBMV-UHFFFAOYSA-N CCCCCCCCCCCCO InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3 dodecan-1-ol 186.33 8193 DB06894 1DO CHEMBL24722 BXGC0002780 (E)-Butylidene phthalide C12H12O2 WMBOCUXXNSOQHM-FLIBITNWSA-N [H]\C(CCC)=C1\OC(=O)C2=CC=CC=C12 InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- (3Z)-3-butylidene-1,3-dihydro-2-benzofuran-1-one 188.23 642376 50241315 CHEMBL249592 BXGC0002781 Flavonoids C15H12O2 ZONYXWQDUYMKFB-UHFFFAOYSA-N O=C1CC(OC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one 224.25 10251 50051358 CHEMBL274318 BXGC0002782 Glucosidase C2H5N NOWKCMXCCJGMRR-UHFFFAOYSA-N C1CN1 InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2 aziridine 43.07 9033 CHEMBL540990 BXGC0002783 Hex-cis-3-en-1-ol C6H12O UFLHIIWVXFIJGU-ARJAWSKDSA-N CC\C=C/CCO InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3- (3Z)-hex-3-en-1-ol 100.16 5281167 CHEMBL2251452 BXGC0002784 Hex-trans-3-en-1-ol C6H12O UFLHIIWVXFIJGU-ONEGZZNKSA-N CC\C=C\CCO InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+ (3E)-hex-3-en-1-ol 100.16 5284503 CHEMBL3184538 BXGC0002785 Humulene-oxide C15H24O RKQDKXOBRXTSFS-FNFCFPHGSA-N [H]C1=C([H])C(C)(C)C[C@@]2([H])O[C@]2(C)CC\C([H])=C(C)\C1 InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8+/t13-,15-/m1/s1 (1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene 220.36 BXGC0002786 Hypoxanthine C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N OC1=NC=NC2=C1NC=N2 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) 7H-purin-6-ol 136.11 790 DB04076 HPA CHEMBL1427 BXGC0002787 Indosterol C29H48O OJFVQALEVDJRGR-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3=CCC12C)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,15,19-26,30H,7,10-14,16-18H2,1-6H3/b9-8+ 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 412.69 BXGC0002788 Isobutylidene C6H14N4O2 QFHMNFAUXJAINK-UHFFFAOYSA-N CC(C)C(NC(N)=O)NC(N)=O InChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12) [1-(carbamoylamino)-2-methylpropyl]urea 174.2 22478 BXGC0002789 Isoimperatorin C16H14O4 IGWDEVSBEKYORK-UHFFFAOYSA-N CC(C)=CCOC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 4-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one 270.28 68081 50242377 CHEMBL448060 BXGC0002790 Ketoalcohol H2O3 JSPLKZUTYZBBKA-UHFFFAOYSA-N OOO InChI=1S/H2O3/c1-3-2/h1-2H trioxidane 50.01 166717 BXGC0002791 Methylamine CH5N BAVYZALUXZFZLV-UHFFFAOYSA-N CN InChI=1S/CH5N/c1-2/h2H2,1H3 methanamine 31.06 6329 DB01828 NME 50416492 CHEMBL43280 BXGC0002792 N-6-Isopent-2-enyl-adenosine C15H21N5O4 USVMJSALORZVDV-OXUWNYNTSA-N [H][C@@]1(CO)O[C@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m0/s1 (2S,3R,4S,5S)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol 335.36 BXGC0002793 N-Hexylcyclohexadiene C12H24 QHWAQXOSHHKCFK-UHFFFAOYSA-N CCCCCCC1CCCCC1 InChI=1S/C12H24/c1-2-3-4-6-9-12-10-7-5-8-11-12/h12H,2-11H2,1H3 hexylcyclohexane 168.32 20283 BXGC0002794 N-Methylaniline C7H9N AFBPFSWMIHJQDM-UHFFFAOYSA-N CNC1=CC=CC=C1 InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 N-methylaniline 107.15 7515 1MR CHEMBL170781 BXGC0002795 N-Pentyl benzene C11H16 PWATWSYOIIXYMA-UHFFFAOYSA-N CCCCCC1=CC=CC=C1 InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3 pentylbenzene 148.24 10864 3H2 BXGC0002796 Nicotine C10H14N2 SNICXCGAKADSCV-JTQLQIEISA-N CN1CCC[C@H]1C1=CN=CC=C1 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine 162.23 89594 DB00184 NCT 82070 CHEMBL3 BXGC0002797 Nodakenetic C14H14O4 FWYSBEAFFPBAQU-GFCCVEGCSA-N [H][C@@]1(CC2=C(O1)C=C1OC(=O)C=CC1=C2)C(C)(C)O InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1 (2R)-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 246.26 26305 CHEMBL1464240 BXGC0002798 p-Mentha-8(9)-en-1,2-diol C10H18O2 WKZWTZTZWGWEGE-UHFFFAOYSA-N CC(=C)C1CCC(C)(O)C(O)C1 InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol 170.25 94217 BXGC0002799 p-Mentha-cis-1(7)-8-dien-2-ol C10H16O PNVTXOFNJFHXOK-UHFFFAOYSA-N CC(=C)C1CCC(=C)C(O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3 2-methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol 152.23 527427 BXGC0002800 Pentenylbenzene C11H14 KHMYONNPZWOTKW-VMPITWQZSA-N CCC\C=C\C1=CC=CC=C1 InChI=1S/C11H14/c1-2-3-5-8-11-9-6-4-7-10-11/h4-10H,2-3H2,1H3/b8-5+ (1E)-pent-1-en-1-ylbenzene 146.23 5370618 BXGC0002801 Phellopterin C17H16O5 BMLZFLQMBMYVHG-UHFFFAOYSA-N COC1=C2C=CC(=O)OC2=C(OCC=C(C)C)C2=C1C=CO2 InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3 4-methoxy-9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one 300.31 98608 81058 CHEMBL452751 BXGC0002802 Pinocarvyl acetate C12H18O2 UDBAGFUFASPUFS-UHFFFAOYSA-N CC(=O)OC1CC2CC(C1=C)C2(C)C InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl acetate 194.27 102553 BXGC0002803 Sedanoic acid C6H12O2 FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(O)=O InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) hexanoic acid 116.16 8892 6NA 16433 CHEMBL14184 BXGC0002804 Sedanonic anhydride C12H16O2 YHOZXUUDDDOBKS-DHZHZOJOSA-N CCC\C=C1\OC(=O)C2=C1CCCC2 InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h8H,2-7H2,1H3/b11-8+ (3E)-3-butylidene-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one 192.25 71514785 BXGC0002805 Senkyunolide J C12H18O4 AXRIHSJZHOTGAE-UHFFFAOYSA-N CCCCC1OC(=O)C2=C1CCC(O)C2O InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3 3-butyl-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one 226.27 24121290 BXGC0002806 Shikimic acid C7H10O5 JXOHGGNKMLTUBP-HSUXUTPPSA-N O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid 174.15 8742 SKM 50281998 CHEMBL290345 BXGC0002807 Spinosterol C29H48O JZVFJDZBLUFKCA-FXIAWGAOSA-N [H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@]([H])(CC)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 (1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.7 5281331 50275507 CHEMBL487783 BXGC0002808 Terpinene C10H16 YHQGMYUVUMAZJR-UHFFFAOYSA-N CC(C)C1=CC=C(C)CC1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene 136.24 7462 CHEMBL2251642 BXGC0002809 alpha-Terpinyl acetate C12H20O2 IGODOXYLBBXFDW-UHFFFAOYSA-N CC(=O)OC(C)(C)C1CCC(C)=CC1 InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate 196.29 111037 CHEMBL3183581 BXGC0002810 Toluidine C17H13N3O3 ATXLALDFCMZNHY-ZPHPHTNESA-N CC1=CC(=C(N\N=C2/C(=O)C=CC3=CC=CC=C23)C=C1)[N+]([O-])=O InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,18H,1H3/b19-17- (1Z)-1-[2-(4-methyl-2-nitrophenyl)hydrazin-1-ylidene]-1,2-dihydronaphthalen-2-one 307.3 BXGC0002811 trans-Carvyl acetate C12H18O2 YTHRBOFHFYZBRJ-NEPJUHHUSA-N CC(=O)O[C@H]1C[C@@H](CC=C1C)C(C)=C InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12+/m1/s1 (1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate 194.27 81505 BXGC0002812 trans-p-Mentha-1(7),8-dien-2-ol C10H16O PNVTXOFNJFHXOK-UWVGGRQHSA-N [H][C@]1(O)C[C@]([H])(CCC1=C)C(C)=C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10-/m0/s1 (1S,5S)-2-methylidene-5-(prop-1-en-2-yl)cyclohexan-1-ol 152.24 12642439 CHEMBL453674 BXGC0002813 trans-p-Mentha-2,8-dien-1-ol C10H16O MKPMHJQMNACGDI-NXEZZACHSA-N [H][C@@]1(CC[C@](C)(O)C=C1)C(C)=C InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10-/m1/s1 (1S,4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol 152.24 12618691 CHEMBL451087 BXGC0002814 Xanthoxotin C15H13NO4 CYPILPIHKOUTNO-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1OC)C(=O)C1=CC=CC=C1N2 InChI=1S/C15H13NO4/c1-19-11-7-10-12(14(18)15(11)20-2)13(17)8-5-3-4-6-9(8)16-10/h3-7,18H,1-2H3,(H,16,17) 1-hydroxy-2,3-dimethoxy-9,10-dihydroacridin-9-one 271.27 5376586 BXGC0002815 (Z)-Butylidenephthalide C12H12O2 WMBOCUXXNSOQHM-DHZHZOJOSA-N CCC\C=C1\OC(=O)C2=CC=CC=C12 InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+ (3E)-3-butylidene-1,3-dihydro-2-benzofuran-1-one 188.22 5352899 50341204 CHEMBL1765390 BXGC0002816 15-Docosenoic acid C22H42O2 KPGGPQIHJCHVLZ-UHFFFAOYSA-N CCCCCCC=CCCCCCCCCCCCCCC(O)=O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h7-8H,2-6,9-21H2,1H3,(H,23,24) docos-15-enoic acid 338.58 53440328 BXGC0002817 2,4-Methylene cholesterol C29H46O QVMGGORUQUGORU-ACKWHCSXSA-N CC(C)CCC[C@@H](C)C1CCC2C3CC=C4C(=C)[C@@H](O)C(=C)C[C@]4(C)C3CC[C@]12C InChI=1S/C29H46O/c1-18(2)9-8-10-19(3)23-13-14-25-22-11-12-24-21(5)27(30)20(4)17-29(24,7)26(22)15-16-28(23,25)6/h12,18-19,22-23,25-27,30H,4-5,8-11,13-17H2,1-3,6-7H3/t19-,22?,23?,25?,26?,27+,28-,29+/m1/s1 (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4,6-dimethylidenetetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 410.67 BXGC0002818 7-Hexadecenoic acid C16H30O2 PJHOFUXBXJNUAC-KTKRTIGZSA-N CCCCCCCC\C=C/CCCCCC(O)=O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9- (7Z)-hexadec-7-enoic acid 254.41 5318393 BXGC0002819 9,10-Dihydroxystearic acid C18H36O4 VACHUYIREGFMSP-UHFFFAOYSA-N CCCCCCCCC(O)C(O)CCCCCCCC(O)=O InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22) 9,10-dihydroxyoctadecanoic acid 316.48 89377 BXGC0002820 alpha-Amino-beta-hydroxybutyric acid C4H9NO3 AYFVYJQAPQTCCC-UHFFFAOYSA-N CC(O)C(N)C(O)=O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) 2-amino-3-hydroxybutanoic acid 119.12 205 CHEMBL30037 BXGC0002821 alpha-Cephalin C9H18NO8P CFWRDBDJAOHXSH-UHFFFAOYSA-N CC(=O)OCC(COP(O)(=O)OCCN)OC(C)=O InChI=1S/C9H18NO8P/c1-7(11)15-5-9(18-8(2)12)6-17-19(13,14)16-4-3-10/h9H,3-6,10H2,1-2H3,(H,13,14) (2-aminoethoxy)[2,3-bis(acetyloxy)propoxy]phosphinic acid 299.22 21668200 BXGC0002822 Arachin C21H23N3O2 KTIOABYZDCQABV-CAPFRKAQSA-N COC1=CC=C\C(=C2\NC3=CC=CC=C3C(=N2)N2CCCCC2C)C1=O InChI=1S/C21H23N3O2/c1-14-8-5-6-13-24(14)21-15-9-3-4-11-17(15)22-20(23-21)16-10-7-12-18(26-2)19(16)25/h3-4,7,9-12,14,22H,5-6,8,13H2,1-2H3/b20-16+ 2-methoxy-6-[(2E)-4-(2-methylpiperidin-1-yl)-1,2-dihydroquinazolin-2-ylidene]cyclohexa-2,4-dien-1-one 349.43 BXGC0002823 Dihydroxystearic acid C18H36O4 SXNBVULTHKFMNO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(O)(O)C(O)=O InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20/h21-22H,2-16H2,1H3,(H,19,20) 2,2-dihydroxyoctadecanoic acid 316.48 20391236 BXGC0002824 Docosenic acid C22H42O2 ATNNLHXCRAAGJS-QZQOTICOSA-N [H]\C(CCCCCCCCCCCCCCCCCCC)=C(\[H])C(O)=O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/b21-20+ (2E)-docos-2-enoic acid 338.58 6433893 CHEMBL4284416 BXGC0002825 Hexadecenoic acid C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N CCCCCC\C=C/CCCCCCCC(O)=O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- (9Z)-hexadec-9-enoic acid 254.41 445638 DB04257 PAM 50269531 CHEMBL453509 BXGC0002826 Isochlorogenic acid C16H18O9 CWVRJTMFETXNAD-DUXPYHPUSA-N OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.31 5315832 153327 BXGC0002827 Malvalic acid C18H32O2 HPSSZFFAYWBIPY-UHFFFAOYSA-N CCCCCCCCC1=C(CCCCCCC(O)=O)C1 InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20) 7-(2-octylcycloprop-1-en-1-yl)heptanoic acid 280.45 10416 BXGC0002828 Nonadecanoic acid C19H38O2 ISYWECDDZWTKFF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21) nonadecanoic acid 298.5 12591 EW8 CHEMBL1169674 BXGC0002829 Nonadecenoic acid C19H36O2 INKQLYSQWHBEGS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC=CC(O)=O InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h17-18H,2-16H2,1H3,(H,20,21) nonadec-2-enoic acid 296.5 53925385 BXGC0002830 Sarkosin C3H7NO2 FSYKKLYZXJSNPZ-UHFFFAOYSA-N CNCC(O)=O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) 2-(methylamino)acetic acid 89.09 1088 SAR 50017225 CHEMBL304383 BXGC0002831 Sterculic acid C19H34O2 PQRKPYLNZGDCFH-UHFFFAOYSA-N CCCCCCCCC1=C(CCCCCCCC(O)=O)C1 InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21) 8-(2-octylcycloprop-1-en-1-yl)octanoic acid 294.47 12921 149345 CHEMBL3677268 BXGC0002832 Stizolamine C7H11N5O2 XZOSNHNAQRVGSZ-UHFFFAOYSA-N CN1C(CO)=CN=C(NC(N)=N)C1=O InChI=1S/C7H11N5O2/c1-12-4(3-13)2-10-5(6(12)14)11-7(8)9/h2,13H,3H2,1H3,(H4,8,9,10,11) 1-[5-(hydroxymethyl)-4-methyl-3-oxo-3,4-dihydropyrazin-2-yl]guanidine 197.19 21780519 BXGC0002833 trans-10-Octadecenoic acid C18H34O2 QXJSBBXBKPUZAA-CMDGGOBGSA-N CCCCCCC\C=C\CCCCCCCCC(O)=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8-9H,2-7,10-17H2,1H3,(H,19,20)/b9-8+ (10E)-octadec-10-enoic acid 282.46 5282760 BXGC0002834 Trihydroxystearic acid C18H36O5 UFNQGWYXYWLWMU-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)C(O)(O)C(O)=O InChI=1S/C18H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)18(22,23)17(20)21/h16,19,22-23H,2-15H2,1H3,(H,20,21) 2,2,3-trihydroxyoctadecanoic acid 332.48 147011 BXGC0002835 1,11-Tridecadiene C13H24 NJHSLELGHIYEBI-GQCTYLIASA-N C\C=C\CCCCCCCCC=C InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1,5,7-13H2,2H3/b6-4+ (11E)-trideca-1,11-diene 180.33 5363398 BXGC0002836 2-Methoxy-3-pyrazine C5H6N2O WKSXRWSOSLGSTN-UHFFFAOYSA-N COC1=CN=CC=N1 InChI=1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3 2-methoxypyrazine 110.11 18467 CHEMBL97794 BXGC0002837 alpha-Amyrin-acetate C32H52O2 UDXDFWBZZQHDRO-FUOVXSCPSA-N [H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)C3CC[C@@]12C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24?,25?,26+,27+,29-,30+,31-,32-/m1/s1 (3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate 468.75 BXGC0002838 Aplotaxene C17H28 JXRNMQDTJAQLAQ-LIFWOIOZSA-N CC\C=C\C\C=C\C\C=C\CCCCCC=C InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6+,14-12+,17-15+ (8E,11E,14E)-heptadeca-1,8,11,14-tetraene 232.4 5319559 BXGC0002839 Arctic acid C12H8O2S2 SJVJMFXCINSXFF-UHFFFAOYSA-N CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)=O InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14) 5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid 248.32 182071 BXGC0002840 Arctic acid C C13H10O3S2 YUIKESNQNJLOMW-UHFFFAOYSA-N CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)C(O)=O InChI=1S/C13H10O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7,12,14H,1H3,(H,15,16) 2-hydroxy-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetic acid 278.35 71587384 BXGC0002841 Arctignan A C30H34O10 OPORLFDQDFWPDD-UHFFFAOYSA-N COC1=CC(CC2COC(=O)C2CC2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O InChI=1S/C30H34O10/c1-36-25-12-17(4-7-22(25)32)10-20-16-39-30(35)21(20)11-18-5-9-24(27(13-18)38-3)40-28(15-31)29(34)19-6-8-23(33)26(14-19)37-2/h4-9,12-14,20-21,28-29,31-34H,10-11,15-16H2,1-3H3 3-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 554.59 BXGC0002842 Arctignan B C30H32O10 GOKVVQBVCONTLA-UHFFFAOYSA-N COC1=CC(CC2C(CC3=CC(C(CO)C(=O)C4=CC(OC)=C(O)C=C4)=C(O)C(OC)=C3)COC2=O)=CC=C1O InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3 4-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 552.57 BXGC0002843 Arctignan C C30H32O10 CXFUYRRLYOTRBZ-UHFFFAOYSA-N COC1=CC(CC2COC(=O)C2CC2=CC(C(CO)C(=O)C3=CC=C(O)C(OC)=C3)=C(O)C(OC)=C2)=CC=C1O InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)8-19-15-40-30(36)20(19)9-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3 3-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 552.57 BXGC0002844 Arctignan D C40H44O13 YUHXLTKARLJXBV-UHFFFAOYSA-N COC1=CC(CC2C(CC3=CC(C(CO)C(O)C4=CC=C(O)C(OC)=C4)=C(O)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1 InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(50-3)37(26)46)9-24-19-52-40(47)25(24)10-21-12-27-29(18-42)38(53-39(27)35(14-21)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3 4-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one 732.77 BXGC0002845 Arctignan E C40H44O13 BQAUNBCJFDCZFB-UHFFFAOYSA-N COC1=CC(CC2COC(=O)C2CC2=CC(OC)=C(O)C(=C2)C(CO)C(O)C2=CC=C(O)C(OC)=C2)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1 InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3 3-({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)-4-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one 732.77 BXGC0002846 Arctinal C12H8OS2 ZEAXBOPUTILUGH-UHFFFAOYSA-N CC#CC1=CC=C(S1)C1=CC=C(S1)C=O InChI=1S/C12H8OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-8H,1H3 5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carbaldehyde 232.32 13779265 CHEMBL3957584 BXGC0002847 Arctinol C13H12O2S2 RVVLUQPXASICPK-UHFFFAOYSA-N CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)CO InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3 1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol 264.36 46842526 CHEMBL3926695 BXGC0002848 Arctinol A C12H10OS2 APCVAJQBZZMWEY-UHFFFAOYSA-N CC#CC1=CC=C(S1)C1=CC=C(CO)S1 InChI=1S/C12H10OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-7,13H,8H2,1H3 {5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}methanol 234.34 13939273 BXGC0002849 Arctinone C13H10OS2 UPOWHCBUDJLAIB-UHFFFAOYSA-N CC#CC1=CC=C(S1)C1=CC=C(S1)C(C)=O InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3 1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethan-1-one 246.35 10014817 BXGC0002850 Arctinone A C13H10O2S2 SZHJGTIWJLCSCZ-UHFFFAOYSA-N CC#CC1=CC=C(S1)C1=CC=C(S1)C(=O)CO InChI=1S/C13H10O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,14H,8H2,1H3 2-hydroxy-1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethan-1-one 262.35 71587386 BXGC0002851 Arctinone A acetate C15H12O3S2 FTJMUOBDALJHSD-UHFFFAOYSA-N CC#CC1=CC=C(S1)C1=CC=C(S1)C(=O)COC(C)=O InChI=1S/C15H12O3S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(17)9-18-10(2)16/h5-8H,9H2,1-2H3 2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethyl acetate 304.38 BXGC0002852 Atropine C17H23NO3 RKUNBYITZUJHSG-UHFFFAOYSA-N CN1C2CCC1CC(C2)OC(=O)C(CO)C1=CC=CC=C1 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate 289.37 3661 86231 CHEMBL9751 BXGC0002853 beta-Amyrin C30H50O JFSHUTJDVKUMTJ-QHPUVITPSA-N CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol 426.72 73145 50241955 CHEMBL455098 BXGC0002854 beta-Amyrin acetate C32H52O2 UMRPOGLIBDXFNK-UHFFFAOYSA-N CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate 468.75 345510 BXGC0002855 Clovene C15H24 MKZIRHIVARSBHI-AEGPPILISA-N CC1(C)C=C[C@@]23CCC[C@@](C)(CC[C@@H]12)C3 InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14-,15+/m0/s1 (1S,5S,8S)-4,4,8-trimethyltricyclo[6.3.1.01,?]dodec-2-ene 204.35 10102 BXGC0002856 Decan-1-al C10H22O MWKFXSUHUHTGQN-UHFFFAOYSA-N CCCCCCCCCCO InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 decan-1-ol 158.28 8174 DE1 CHEMBL25363 BXGC0002857 Dehydrocostus lactone C15H18O2 NETSQGRTUNRXEO-UHFFFAOYSA-N C=C1CCC2C1C1OC(=O)C(=C)C1CCC2=C InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2 3,6,9-trimethylidene-dodecahydroazuleno[4,5-b]furan-2-one 230.3 4426320 CHEMBL1939730 BXGC0002858 Dehydrodihydrocostus lactone C15H20O2 UJADCNYXDHHISU-UHFFFAOYSA-N CC1C2CCC(=C)C3CCC(=C)C3C2OC1=O InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3 3-methyl-6,9-dimethylidene-dodecahydroazuleno[4,5-b]furan-2-one 232.32 5316702 BXGC0002859 Dehydrofukinone C15H22O DZOKWSREAZGFFC-XHDPSFHLSA-N C[C@H]1CCCC2=CC(=O)C(C[C@]12C)=C(C)C InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m0/s1 (4aR,5S)-4a,5-dimethyl-3-(propan-2-ylidene)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 218.33 177072 CHEMBL4279045 BXGC0002860 Germacranolide C15H22O2 QJRFOUJEGHRZIU-NXAIOARDSA-N [H]\C1=C(C)/CC2OC(=O)C(C)C2C\C([H])=C(C)\CC1 InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7+,11-6+ 3,6,10-trimethyl-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one 234.34 91694425 BXGC0002861 1-Heptadecene C17H34 ADOBXTDBFNCOBN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC=C InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3 heptadec-1-ene 238.45 23217 BXGC0002862 Hex-3-en-1-al C6H12O UFLHIIWVXFIJGU-UHFFFAOYSA-N CCC=CCCO InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3 hex-3-en-1-ol 100.16 10993 BXGC0002863 Isolappaol A C30H32O9 YMWGUENGTNUIRA-UHFFFAOYSA-N COC1=CC(CC2C(CC3=CC=C(O)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC=C(O)C(OC)=C1 InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)8-19-15-38-30(34)20(19)9-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3 3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 536.57 102232211 BXGC0002864 Lappaol B C31H34O9 KNSPNZVXPUCWMJ-UHFFFAOYSA-N COC1=CC(CC2C(CC3=CC=C(OC)C(OC)=C3)COC2=O)=CC2=C1OC(C2CO)C1=CC(OC)=C(O)C=C1 InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3 4-[(3,4-dimethoxyphenyl)methyl]-3-{[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl}oxolan-2-one 550.6 323895 BXGC0002865 Lappaol E C30H34O10 ASYBYLYCBSRGRZ-UHFFFAOYSA-N COC1=CC(CC2C(CC3=CC=C(OC(CO)C(O)C4=CC=C(O)C(OC)=C4)C(OC)=C3)COC2=O)=CC=C1O InChI=1S/C30H34O10/c1-36-25-12-18(4-7-22(25)32)11-21-20(16-39-30(21)35)10-17-5-9-24(27(13-17)38-3)40-28(15-31)29(34)19-6-8-23(33)26(14-19)37-2/h4-9,12-14,20-21,28-29,31-34H,10-11,15-16H2,1-3H3 4-[(4-{[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 554.59 24758069 BXGC0002866 Lappaol H C40H46O14 ZBAWFXNLUOUBMU-UHFFFAOYSA-N COC1=CC(=CC=C1O)C(O)C(CO)C1=CC(CC2COC(=O)C2CC2=CC(C(CO)C(O)C3=CC=C(O)C(OC)=C3)=C(O)C(OC)=C2)=CC(OC)=C1O InChI=1S/C40H46O14/c1-50-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(52-3)38(26)47)9-24-19-54-40(49)25(24)10-21-12-27(39(48)35(14-21)53-4)29(18-42)37(46)23-6-8-31(44)33(16-23)51-2/h5-8,11-16,24-25,28-29,36-37,41-48H,9-10,17-19H2,1-4H3 3,4-bis({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)oxolan-2-one 750.78 24758070 BXGC0002867 Lappaurin C16H13ClN2O AAOVKJBEBIDNHE-UHFFFAOYSA-N CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one 284.74 3016 DB00829 DZP 50000766 CHEMBL12 BXGC0002868 Methylarctate B C14H10O3S2 ALURPXNWYGHPFR-UHFFFAOYSA-N COC(=O)C(=O)C1=CC=C(S1)C1=CC=C(S1)C#CC InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3 methyl 2-oxo-2-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}acetate 290.36 71587387 BXGC0002869 Neoarctin B C42H46O12 TYEFCPJCPSRVMT-DSOCELCXSA-N [H][C@]1(CC2=CC(OC)=C(C=C2)C2=C(OC)C=C(C[C@@]3([H])COC(=O)[C@]3([H])CC3=CC(OC)=C(O)C(OC)=C3)C=C2)COC(=O)[C@]1([H])CC1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+, (3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-{[4-(4-{[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-2-methoxyphenyl)-3-methoxyphenyl]methyl}oxolan-2-one 742.82 3083466 BXGC0002870 Oct-2-en-1-al C8H14O LVBXEMGDVWVTGY-UHFFFAOYSA-N [H]C(=O)C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3 oct-2-enal 126.2 16900 BXGC0002871 psi-Taraxasterol C30H50O NGFFRJBGMSPDMS-VPUBHQHASA-N C[C@H]1C2C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC=C1C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21?,22?,23?,24+,25?,27-,28+,29-,30-/m1/s1 (3S,6aR,6bR,8aS,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol 426.72 5270605 BXGC0002872 Trideca-1,11-dien-3,5,7,9-tetrayn C13H8 KBEMPFYJJCTZIG-UHFFFAOYSA-N CC=CC#CC#CC#CC#CC=C InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3 trideca-1,11-dien-3,5,7,9-tetrayne 164.21 528754 BXGC0002873 3-Benzylisothiocyanate C8H7NS MDKCFLQDBWCQCV-UHFFFAOYSA-N S=C=NCC1=CC=CC=C1 InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 (isothiocyanatomethyl)benzene 149.21 2346 50240520 CHEMBL55285 BXGC0002874 Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) C26H28O16 XDJPEOYAFXFERZ-MJCMEXCLSA-N OC[C@H]1O[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O InChI=1S/C26H28O16/c27-6-14-18(33)24(25(37)40-14)38-7-15-17(32)20(35)21(36)26(41-15)42-23-19(34)16-12(31)4-9(28)5-13(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-21,24-33,35-37H,6-7H2/t14-,15-,17+,18+,20+,21-,24-,25-,26+/m1/s1 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 596.49 BXGC0002875 Kaempferol 3-O-beta-D-galactopyranoside C21H20O11 JPUKWEQWGBDDQB-DTGCRPNFSA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 448.38 5282149 CHEMBL453290 BXGC0002876 Bioside C38H62O15 MTZLHTRAIKFJLJ-PYUCPRTRSA-N C[C@H]1C2C(CC3C4CCC5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4C[C@H](O)[C@]23C)O[C@]11CCCCO1 InChI=1S/C38H62O15/c1-16-27-23(53-38(16)8-4-5-9-48-38)11-20-18-7-6-17-10-22(21(41)13-36(17,2)19(18)12-26(42)37(20,27)3)49-34-32(47)30(45)33(25(15-40)51-34)52-35-31(46)29(44)28(43)24(14-39)50-35/h16-35,39-47H,4-15H2,1-3H3/t16-,17?,18?,19?,20?,21+,22+,23?,2 (2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,7'S,9'S,10'S,13'S,15'R,16'R)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-10',15'-dioloxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-tr 758.89 3084119 BXGC0002877 D-2-Butylisothiocyanate C5H9NS TUFJIDJGIQOYFY-RXMQYKEDSA-N [H][C@@](C)(CC)N=C=S InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3/t5-/m1/s1 (2R)-2-isothiocyanatobutane 115.19 5399110 BXGC0002878 Glucocochlearin C11H21NO9S2 TUSWQPFNQXCPGB-WKWISIMFSA-N CC[C@H](C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/t5-,6+,7+,8-,9+,11-/m0/s1 ({[(2S)-2-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino}oxy)sulfonic acid 375.42 5281135 BXGC0002879 Haematin C34H34FeN4O5 CODDGSIFXYHHJO-UHFFFAOYSA-L O.[Fe++].CC1=C(C=C)C2=CC3=NC(=CC4=C(C)C(CCC(O)=O)=C([N-]4)C=C4N=C(C=C1[N-]2)C(C)=C4CCC(O)=O)C(C=C)=C3C InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+2;/p-2 ?f2-iron(2+) ion 5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,?.1?,11.113,1?]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide hydrate 634.5 27337 BXGC0002880 Isothiocyanates C16H8N2Na2O6S4 GEPAYBXVXXBSKP-UHFFFAOYSA-L [Na+].[Na+].[O-]S(=O)(=O)C1=C(C=CC2=C(C=C(C=C2)N=C=S)S([O-])(=O)=O)C=CC(=C1)N=C=S InChI=1S/C16H10N2O6S4.2Na/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2 disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate 498.48 186794 BXGC0002881 Kaempferol 3-O-beta-D-xylofuranoside C20H18O10 POQICXMTUPVZMX-WNJKXWAASA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17-,20+/m1/s1 3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 418.35 5748554 BXGC0002882 Kaempferol 3-O-beta-D-xylofuranosyl-(1->2)-galactopyranoside C26H28O15 YLUNEKLPLRMSOS-JLSVGCCNSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C26H28O15/c27-7-14-17(32)20(35)24(41-25-21(36)18(33)15(8-28)38-25)26(39-14)40-23-19(34)16-12(31)5-11(30)6-13(16)37-22(23)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-21,24-33,35-36H,7-8H2/t14-,15-,17+,18+,20+,21-,24-,25+,26+/m1/s1 3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 580.49 BXGC0002883 Myrosin C7H6O4 ZRWPUFFVAOMMNM-UHFFFAOYSA-N OC1OCC=C2OC(=O)C=C12 InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 4-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one 154.12 4696 CHEMBL294018 BXGC0002884 beta-Cadinol C15H26O DCGIIRVFKWJQME-URGYJCLVSA-N [H][C@@]1(CC[C@](C)(O)C2([H])CCC(=C)CC12[H])C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13?,14?,15+/m1/s1 (1S,4R)-1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalen-1-ol 222.37 91747493 BXGC0002885 Cadin-9-en-1-ol C15H26O MFNUNCDPCGAKMB-UHFFFAOYSA-N CC(C)C1CC=C(C)C2(O)CCC(C)CC12 InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h5,10-11,13-14,16H,6-9H2,1-4H3 2,5-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-4a-ol 222.37 BXGC0002886 cis-Dehydromatricaria ester C11H8O2 LBAVIXQTLKRIGP-MDZDMXLPSA-N COC(=O)\C=C\C#CC#CC#CC InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+ methyl (2E)-dec-2-en-4,6,8-triynoate 172.18 5281146 BXGC0002887 gamma-Cadinol C15H26O INTCVZZCTDGTCB-URGYJCLVSA-N [H][C@@]1(CC[C@](C)(O)C2([H])CC=C(C)CC12[H])C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13?,14?,15+/m1/s1 (1S,4R)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol 222.37 91753503 BXGC0002888 Muurolol C15H26O LHYHMMRYTDARSZ-ZQDZILKHSA-N [H][C@@]12C=C(C)CC[C@]1([H])[C@](C)(O)CC[C@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15+/m0/s1 (1R,4S,4aR,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol 222.37 3084311 BXGC0002889 Psilostachyin C15H20O5 IRPFOXRBPHCCTG-UHFFFAOYSA-N CC1CCC2C(OC(=O)C2=C)C(C)(O)C11CCC(=O)O1 InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3 8-hydroxy-6,8-dimethyl-3-methylidene-octahydrospiro[cyclohepta[b]furan-7,2'-oxolane]-2,5'-dione 280.32 98331 BXGC0002890 Psilostachyin C C15H20O4 FZYIWDQVFMUXPW-UHFFFAOYSA-N CC1CCC2C(OC(=O)C2=C)C2(C)OC(=O)CCC12 InChI=1S/C15H20O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h8,10-11,13H,2,4-7H2,1,3H3 1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,?]tetradecane-4,13-dione 264.32 97213 BXGC0002891 Tetradeca-4,6-diene-8,10,12-triyne-1-ol C14H14O2 CYDWHOCCNIFEEG-CSKARUKUSA-N [H]\C(C#CC#CC#CC)=C(\[H])C1OC1CCCO InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-10-13-14(16-13)11-9-12-15/h8,10,13-15H,9,11-12H2,1H3/b10-8+ 3-{3-[(1E)-non-1-en-3,5,7-triyn-1-yl]oxiran-2-yl}propan-1-ol 214.26 87656835 BXGC0002892 Trideca-1,3,5-trien-7,9,11-triyn C13H10 AJWRNFIZKHPOHC-JEGFTUTRSA-N CC#CC#CC#C\C=C\C=C\C=C InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9+ (3E,5E)-trideca-1,3,5-trien-7,9,11-triyne 166.22 5322029 BXGC0002893 Vulgarol C18H12O4 HZKFHDXTSAYOSN-UHFFFAOYSA-N OC1=C(C2=CC=CC=C2)C(=O)C(O)=C(C2=CC=CC=C2)C1=O InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H 2,5-dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione 292.29 11056 KJG CHEMBL480678 BXGC0002894 Cyanidin 3-rhamnosyl-glucosyl-glucoside C33H41O20 ONPXBHKDTXCGMG-HWKLKBEVSA-O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(49-10)47-8-19-22(39)25(42)28(45)32(52-19)48-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-15(36)5-12(34)6-17(13)50-30(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-29,31-33,38-46H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+ 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 757.67 BXGC0002895 Lithium Li WHXSMMKQMYFTQS-UHFFFAOYSA-N [Li] InChI=1S/Li lithium(1+) ion 6.94 3028194 BXGC0002896 Officinalisin II C50H84O23 TUDCHFPLNJLAIG-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C50H84O23/c1-20(18-65-44-39(61)36(58)34(56)29(15-51)68-44)7-12-50(64)21(2)32-28(73-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)67-47-43(72-46-40(62)37(59)35(57)30(16-52)69-46)41(63)42(31(17-53)70-47)71-45-38(60)33(55)27(54)19-66-4 2-[(4-hydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymeth 1053.19 181164 BXGC0002897 Silver Ag BQCADISMDOOEFD-UHFFFAOYSA-N [Ag] InChI=1S/Ag silver(1+) ion 107.87 23954 DB12965 BXGC0002898 Zirconium Zr QCWXUUIWCKQGHC-UHFFFAOYSA-N [Zr] InChI=1S/Zr zirconium(4+) ion 91.22 23995 BXGC0002899 1-(3-Aminopropyl)-pyrrolinium C7H14N2 IHGJZNUBLMAEGL-UHFFFAOYSA-N C1CC2NCCCN2C1 InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2 octahydropyrrolo[1,2-a]pyrimidine 126.2 11094624 BXGC0002900 5-Dehydro-avenasterol C29H50O CQSRUKJFZKVYCY-FNGUMXSSSA-N C\C=C(\CC[C@@H](C)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22-27,30H,8-18H2,1-6H3/b21-7-/t20-,22?,23+,24?,25?,26?,27?,28+,29-/m1/s1 (2S,5S,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 414.71 BXGC0002901 Apigenin 6-C-glucosyl-O-arabinoside C26H28O14 FIOWCFBQOIGQDV-NXGDVTQMSA-N OC[C@H]1O[C@@H](OC[C@H]2OC([C@H](O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C=C2O)[C@@H](O)[C@@H]1O InChI=1S/C26H28O14/c27-7-15-19(31)24(36)26(40-15)37-8-16-20(32)22(34)23(35)25(39-16)18-12(30)6-14-17(21(18)33)11(29)5-13(38-14)9-1-3-10(28)4-2-9/h1-6,15-16,19-20,22-28,30-36H,7-8H2/t15-,16-,19-,20-,22+,23-,24+,25?,26-/m1/s1 6-[(3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 564.49 BXGC0002902 Apigenin 8-C-rhamnosyl-glucoside C27H30O14 FKIYLTVJPDLUDL-SLNHTJRHSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 578.52 9851181 CHEMBL454778 BXGC0002903 Avenin C6H14NO5P XXRYFVCIMARHRS-UHFFFAOYSA-N COP(=O)(NC(=O)OC(C)C)OC InChI=1S/C6H14NO5P/c1-5(2)12-6(8)7-13(9,10-3)11-4/h5H,1-4H3,(H,7,8,9) propan-2-yl N-(dimethoxyphosphoryl)carbamate 211.15 95924 BXGC0002904 beta-Hydroxy-beta-methylglutaric acid C6H10O5 NPOAOTPXWNWTSH-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(O)=O InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) 3-hydroxy-3-methylpentanedioic acid 162.14 1662 DB04377 MAH 50160720 CHEMBL50444 BXGC0002905 Butenyl isothiocyanate C5H7NS XDDPFUCCKIMFOG-ONEGZZNKSA-N [H]\C(CC)=C(\[H])N=C=S InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+ (1E)-1-isothiocyanatobut-1-ene 113.18 6439701 CHEMBL2251722 BXGC0002906 Caffeic acid ester C17H16O4 SWUARLUWKZWEBQ-VQHVLOKHSA-N [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OCCC1=CC=CC=C1 InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 284.31 5281787 QAP 50029207 CHEMBL319244 BXGC0002907 Cholest-7-en-3beta-ol C27H46O IZVFFXVYBHFIHY-HRBMGCSQSA-N CC(C)CCC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20?,21+,23?,24?,25?,26+,27-/m1/s1 (2S,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 386.65 BXGC0002908 delta-5-Avenasterol C29H48O OSELKOCHBMDKEJ-APCSMPPYSA-N C\C=C(/C(C)C)CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 (2R,5S,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 412.69 25244964 BXGC0002909 Diaminopropane C6H8N2O XIWMTQIUUWJNRP-UHFFFAOYSA-N NC1=CC(N)=C(O)C=C1 InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2 2,4-diaminophenol 124.14 7266 CHEMBL2924225 BXGC0002910 Ergothioneine C9H16N3O2S SSISHJJTAXXQAX-UHFFFAOYSA-O C[N+](C)(C)C(CC1=CNC(=S)N1)C(O)=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1 {5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl}sulfanide 230.31 3032312 CHEMBL2004102 BXGC0002911 Fur-2-aldehyde C5H4O2 HYBBIBNJHNGZAN-UHFFFAOYSA-N O=CC1=CC=CO1 InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H furan-2-carbaldehyde 96.08 7362 FU2 CHEMBL189362 BXGC0002912 Guanine C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N NC1=NC(=O)C2=C(N1)N=CN2 InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 2-amino-6,7-dihydro-3H-purin-6-one 151.13 135398634 DB02377 GUN 50200094 CHEMBL219568 BXGC0002913 Isopropyl tartaric acid C7H12O6 SSZYZSRPAKZEIB-RFZPGFLSSA-N [H][C@](O)(C(O)=O)[C@@]([H])(O)C(=O)OC(C)C InChI=1S/C7H12O6/c1-3(2)13-7(12)5(9)4(8)6(10)11/h3-5,8-9H,1-2H3,(H,10,11)/t4-,5-/m1/s1 (2R,3R)-2,3-dihydroxy-4-oxo-4-(propan-2-yloxy)butanoic acid 192.17 15151925 BXGC0002914 Lichenin C6H10O5 FSOIXBFBUZWTMV-KVQBGUIXSA-N CO[C@@H]1OC=C(O)[C@H](O)[C@H]1O InChI=1S/C6H10O5/c1-10-6-5(9)4(8)3(7)2-11-6/h2,4-9H,1H3/t4-,5+,6+/m0/s1 (2R,3R,4R)-2-methoxy-3,4-dihydro-2H-pyran-3,4,5-triol 162.14 44149648 BXGC0002915 Luteolin 6-C-glucosyl-O-arabinoside C26H28O15 MFKFVFBXHPTHOJ-NBRHCPASSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)[C@@H](O)[C@@H]1O InChI=1S/C26H28O15/c27-6-15-19(32)24(37)26(41-15)38-7-16-20(33)22(35)23(36)25(40-16)18-12(31)5-14-17(21(18)34)11(30)4-13(39-14)8-1-2-9(28)10(29)3-8/h1-5,15-16,19-20,22-29,31-37H,6-7H2/t15-,16-,19-,20-,22+,23-,24+,25+,26-/m1/s1 6-[(2S,3R,4R,5S,6R)-6-({[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 580.49 BXGC0002916 Melatonin C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N COC1=CC=C2NC=C(CCNC(C)=O)C2=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide 232.28 896 DB01065 ML1 9019 CHEMBL45 BXGC0002917 Methoxymalic acid C5H6O5 AHJCDQGRYVBQQZ-NSCUHMNNSA-N [H]\C(C(O)=O)=C(/OC)C(O)=O InChI=1S/C5H6O5/c1-10-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ (2E)-2-methoxybut-2-enedioic acid 146.1 5366084 BXGC0002918 Nicotianamine C12H21N3O6 KRGPXXHMOXVMMM-CIUDSAMLSA-N N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 (2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid 303.31 9882882 50090921 CHEMBL3581907 BXGC0002919 Oct-trans-2-en-1-ol C8H16O AYQPVPFZWIQERS-VOTSOKGWSA-N [H]\C(CO)=C(\[H])CCCCC InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+ (2E)-oct-2-en-1-ol 128.22 5318599 CHEMBL2228465 BXGC0002920 Orgothionenine C9H15N3O2S SSISHJJTAXXQAX-UHFFFAOYSA-N C[N+](C)(C)C(CC1=CNC(S)=N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15) 3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate 229.3 3032311 BXGC0002921 Phaeophorbide C36H38N4O6 ATGWBOWMZVPOGA-SSUROSQXSA-N CCC1=C2NC(C=C3N=C(C(CCC(=O)OC)C3C)C3=C4N=C(C=C5NC(=C2)C(C=O)=C5CC)C(C)=C4C(=O)C3C(=O)OC)=C1C InChI=1S/C36H38N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h12-15,17,21,32,37-38H,8-11H2,1-7H3/b23-12?,24-12?,25-13?,26-14?,27-13?,28-14?,33-31- methyl 11,16-diethyl-12-formyl-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.11?,13.11?,1?.02,?]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate 622.71 BXGC0002922 Silicic acid H4O4Si RMAQACBXLXPBSY-UHFFFAOYSA-N O[Si](O)(O)O InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H silicic acid 96.11 14942 BXGC0002923 Silicon oxide O2Si VYPSYNLAJGMNEJ-UHFFFAOYSA-N O=[Si]=O InChI=1S/O2Si/c1-3-2 silanedione 60.08 24261 DB11132 CHEMBL3188292 BXGC0002924 Stigmastanediol C29H52O2 MJZYBROJFJAPOE-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CCC4(O)CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H52O2/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h19-26,30-31H,7-18H2,1-6H3 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-5,7-diol 432.72 58897707 BXGC0002925 trans-Non-2-en-1-al C9H18O NSSALFVIQPAIQK-BQYQJAHWSA-N CCCCCC\C=C\CO InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+ (2E)-non-2-en-1-ol 142.24 5364941 CHEMBL2228466 BXGC0002926 Cerium Ce GWXLDORMOJMVQZ-UHFFFAOYSA-N [Ce] InChI=1S/Ce cerium 140.12 23974 BXGC0002927 Isorhamnetin 3-O-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside) C28H32O17 GPZLFWVUSQREQH-QDYVESOYSA-N COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 640.54 5488387 BXGC0002928 D-Ribulose C5H10O5 ZAQJHHRNXZUBTE-UHFFFAOYSA-N OCC(O)C(O)C(=O)CO InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2 (3R,4R)-1,3,4,5-tetrahydroxypentan-2-one 150.13 619 CHEMBL281818 BXGC0002929 Hydantoin C3H4N2O2 WJRBRSLFGCUECM-UHFFFAOYSA-N O=C1CNC(=O)N1 InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) imidazolidine-2,4-dione 100.08 10006 HYN CHEMBL122334 BXGC0002930 Protoporphyrin C34H34N4O4 KSFOVUSSGSKXFI-UJJXFSCMSA-N CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(C=C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C=C)=C4C)/C(C)=C3CCC(O)=O InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16 3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,?.1?,11.113,1?]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid 562.66 DB02285 CHEMBL1325592 BXGC0002931 Sedoheptulose C7H14O7 HAIWUXASLYEWLM-QTSLKERKSA-N OC[C@H]1OC(O)(CO)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 1,3,4,5,6,7-hexahydroxyheptan-2-one 210.18 439645 BXGC0002932 (-)-Bornesitol C7H14O6 DSCFFEYYQKSRSV-AGZHHQKVSA-N CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1 (1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.18 BXGC0002933 7-Acetyllycopsamine C17H27NO6 RKDOFSJTBIDAHX-OFSOMGBPSA-N CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12 InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1 [(1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 341.4 156006 BXGC0002934 Acetyllycopsamine C17H27NO6 RKDOFSJTBIDAHX-UHFFFAOYSA-N CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(OC(C)=O)C12 InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3 [1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl 2,3-dihydroxy-2-(propan-2-yl)butanoate 341.4 586647 BXGC0002935 Amabiline C15H25NO4 DRVWTOSBCBKXOR-WHOFXGATSA-N [H][C@@]12CCCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@H](C)O InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1 (7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 283.36 442706 BXGC0002936 Cynaustine C15H26ClNO4 IAZXZAXZQOMXBB-QWMUGUDESA-N [Cl-].CC(C)[C@@](O)([C@H](C)O)C(=O)OCC1=CC[NH+]2CCC[C@H]12 InChI=1S/C15H25NO4.ClH/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16;/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3;1H/t11-,13+,15+;/m0./s1 (7aR)-7-({[(2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-1,2,3,4,5,7a-hexahydropyrrolizin-4-ium chloride 319.82 28846 BXGC0002937 Erucic acid C22H42O2 DPUOLQHDNGRHBS-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCCCCCC(O)=O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24) (13Z)-docos-13-enoic acid 338.57 8216 BXGC0002938 Intermedine C15H25NO5 SFVVQRJOGUKCEG-OPQSFPLASA-N [H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1 [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 299.36 114843 BXGC0002939 Octadeca-6,9,12,15-tetraenoic acid C18H28O2 JIWBIWFOSCKQMA-UHFFFAOYSA-N CCC=CCC=CCC=CCC=CCCCCC(O)=O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20) octadeca-6,9,12,15-tetraenoic acid 276.42 163841 BXGC0002940 Octadecenoic acid C18H33O2 LKOVPWSSZFDYPG-MSUUIHNZSA-M [H]\C(CCCCCCCCCCCCCCC)=C(/[H])C([O-])=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/b17-16- (2Z)-octadec-2-enoate 281.46 90658167 BXGC0002941 Resin C2H6N2O2 ODGAOXROABLFNM-UHFFFAOYSA-N C=O.NC(N)=O InChI=1S/CH4N2O.CH2O/c2-1(3)4;1-2/h(H4,2,3,4);1H2 formaldehyde; urea 90.08 62705 BXGC0002942 Steridonic acid C18H28O2 JIWBIWFOSCKQMA-LTKCOYKYSA-N CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12- (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid 276.41 5312508 CHEMBL484430 BXGC0002943 Supinidine C8H13NO XMJAZPFSQQKHEG-QMMMGPOBSA-N [H][C@@]12CCCN1CC=C2CO InChI=1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/t8-/m0/s1 [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methanol 139.2 164663 BXGC0002944 Supinine C15H25NO4 DRVWTOSBCBKXOR-ZLDLUXBVSA-N CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12 InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1 (7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 283.36 108053 BXGC0002945 24-Methylene-25-methylcholesterol C29H48O QXDHYSHOINNEAZ-KYFITKGOSA-N C[C@H](CCC(=C)C(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3/t19-,22+,23?,24-,25?,26?,28+,29-/m1/s1 (2R,5S,14R,15R)-14-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 412.69 BXGC0002946 Crotonyl isothiocyanate C5H5NOS GGYYXENTGJDZTN-NSCUHMNNSA-N C\C=C\C(=O)N=C=S InChI=1S/C5H5NOS/c1-2-3-5(7)6-4-8/h2-3H,1H3/b3-2+ (2E)-but-2-enecarbonyl isothiocyanate 127.16 5365813 BXGC0002947 Glycolipids C24H50N2O6P LRYZPFWEZHSTHD-HEFFAWAOSA-O CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC=O InChI=1S/C24H49N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)23(25-22-27)21-32-33(29,30)31-20-19-26(2,3)4/h17-18,22-24,28H,5-16,19-21H2,1-4H3,(H-,25,27,29,30)/p+1/b18-17+/t23-,24+/m0/s1 {[(2S,3R,4E)-3-hydroxy-2-formamidooctadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid 493.64 44176376 BXGC0002948 1-Methylthiopentan-3-one C6H12OS LEZZIANNWFYCND-UHFFFAOYSA-N CCC(=O)CCSC InChI=1S/C6H12OS/c1-3-6(7)4-5-8-2/h3-5H2,1-2H3 1-(methylsulfanyl)pentan-3-one 132.22 522224 BXGC0002949 2(or 3)-methylindole C9H9N ZFRKQXVRDFCRJG-UHFFFAOYSA-N CC1=CNC2=C1C=CC=C2 InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 3-methyl-1H-indole 131.17 6736 CHEMBL1329793 BXGC0002950 2,5-Dimethyl-6-vinylpyrazine C8H10N2 JLPZQZIYSREPPU-UHFFFAOYSA-N CC1=CN=C(C)C(C=C)=N1 InChI=1S/C8H10N2/c1-4-8-7(3)9-5-6(2)10-8/h4-5H,1H2,2-3H3 3-ethenyl-2,5-dimethylpyrazine 134.18 526561 BXGC0002951 2-Acetyl-4-methylthiazole C6H7NOS QPUIPSFYQGKAFL-UHFFFAOYSA-N CC(=O)C1=NC(C)=CS1 InChI=1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3 1-(4-methyl-1,3-thiazol-2-yl)ethan-1-one 141.19 5324797 BXGC0002952 2-Methyl-6-vinylpyrazine C7H8N2 KZXOOWGVLDEHDT-UHFFFAOYSA-N CC1=NC(C=C)=CN=C1 InChI=1S/C7H8N2/c1-3-7-5-8-4-6(2)9-7/h3-5H,1H2,2H3 2-ethenyl-6-methylpyrazine 120.15 518838 BXGC0002953 2-Phenethyl isothiocyanate C9H9NS IZJDOKYDEWTZSO-UHFFFAOYSA-N S=C=NCCC1=CC=CC=C1 InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 (2-isothiocyanatoethyl)benzene 163.24 16741 DB12695 50240850 CHEMBL151649 BXGC0002954 3-Methylbutanonitrile C5H9N QHDRKFYEGYYIIK-UHFFFAOYSA-N CC(C)CC#N InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 3-methylbutanenitrile 83.13 12244 CHEMBL3186839 BXGC0002955 4-(Methylthio)-butanonitrile C5H9NS JPWPMBYFDCHLKL-UHFFFAOYSA-N CSCCCC#N InChI=1S/C5H9NS/c1-7-5-3-2-4-6/h2-3,5H2,1H3 4-(methylsulfanyl)butanenitrile 115.19 100962 BXGC0002956 5-(Methylthio)-pentanonitrile C6H11NS XPUDGEZWSNPCMM-UHFFFAOYSA-N CSCCCCC#N InChI=1S/C6H11NS/c1-8-6-4-2-3-5-7/h2-4,6H2,1H3 5-(methylsulfanyl)pentanenitrile 129.22 93320 BXGC0002957 di-(2-Methylpropyl)-phthalate C16H22O4 MGWAVDBGNNKXQV-UHFFFAOYSA-N CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 1,2-bis(2-methylpropyl) benzene-1,2-dicarboxylate 278.34 6782 CHEMBL1370662 BXGC0002958 Dioctyl phthalate C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 1,2-dioctyl benzene-1,2-dicarboxylate 390.56 8346 CHEMBL1409747 BXGC0002959 Linalol oxide C10H18O2 SATQWIIUJKWZNO-UHFFFAOYSA-N CC(O)(CCC1OC1(C)C)C=C InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol 170.25 529304 CHEMBL2228375 BXGC0002960 Thiophen-2-carboxyaldehyde C5H4OS CNUDBTRUORMMPA-UHFFFAOYSA-N O=CC1=CC=CS1 InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H thiophene-2-carbaldehyde 112.15 7364 LW1 50071926 CHEMBL328441 BXGC0002961 Thiophen-3-carboxyaldehyde C5H4OS RBIGKSZIQCTIJF-UHFFFAOYSA-N O=CC1=CSC=C1 InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H thiophene-3-carbaldehyde 112.15 68135 CHEMBL72211 BXGC0002962 Anteisoheptacosan-1-ol C27H56O HDHVOYLIGDWPEG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(C)CO InChI=1S/C27H56O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(2)26-28/h27-28H,3-26H2,1-2H3 2-methylhexacosan-1-ol 396.73 BXGC0002963 Anteisomontanyl alcohol C28H58O DSQOFHNRHMPJPY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(C)CO InChI=1S/C28H58O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(2)27-29/h28-29H,3-27H2,1-2H3 2-methylheptacosan-1-ol 410.76 BXGC0002964 1-Heptacosanol C27H56O ULCZGKYHRYJXAU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3 heptacosan-1-ol 396.73 74822 BXGC0002965 1-Isohexacosanol C26H54O XCAKLCDEUPZJOI-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C26H54O/c1-26(2)24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27/h26-27H,3-25H2,1-2H3 24-methylpentacosan-1-ol 382.72 110328 BXGC0002966 1-Pentacosanol C25H52O IACKKVBKKNJZGN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C25H52O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26/h26H,2-25H2,1H3 pentacosan-1-ol 368.68 92247 BXGC0002967 2-Propenyl glucosinolate C10H17NO9S2 PHZOWSSBXJXFOR-HOQQJHGQSA-N [H][C@]1(CO)O[C@@]([H])(SC(CC=C)=NOS(O)(=O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1 {[(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid 359.36 2723733 BXGC0002968 1-Tetracosanol C24H50O TYWMIZZBOVGFOV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3 tetracosan-1-ol 354.65 10472 BXGC0002969 1-Methoxyindole-3-carbaldehyde C10H9NO2 NFGIENSPALNOON-UHFFFAOYSA-N CON1C=C(C=O)C2=CC=CC=C12 InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 1-methoxy-1H-indole-3-carbaldehyde 175.18 398554 CHEMBL1969780 BXGC0002970 1-O-Sinapoyl-beta-D-glucose C17H22O10 XRKBRPFTFKKHEF-DGDBGZAXSA-N COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 386.35 5280406 BXGC0002971 alpha-Lipoic acid C8H14O2S2 AGBQKNBQESQNJD-UHFFFAOYSA-N OC(=O)CCCCC1CCSS1 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) 5-(1,2-dithiolan-3-yl)pentanoic acid 206.33 864 10515 CHEMBL33864 BXGC0002972 Hex-cis-3-enol acetate C8H14O2 NPFVOOAXDOBMCE-SNAWJCMRSA-N CC\C=C\CCOC(C)=O InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+ (3E)-hex-3-en-1-yl acetate 142.2 5352557 BXGC0002973 3-Pentanone C5H10O FDPIMTJIUBPUKL-UHFFFAOYSA-N CCC(=O)CC InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 pentan-3-one 86.13 7288 CHEMBL45315 BXGC0002974 beta-Amryin C30H50O JFSHUTJDVKUMTJ-UHFFFAOYSA-N CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol 426.72 225689 BXGC0002975 (+)-(3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol C10H18O2 QEOHJVNDENHRCH-UHFFFAOYSA-N CC(C)(O)C=CCC(C)(O)C=C InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3 2,6-dimethylocta-3,7-diene-2,6-diol 170.25 527050 BXGC0002976 ent-Epigallocatechin 3-gallate C22H18O11 WMBWREPUVVBILR-RXVVDRJESA-N OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m0/s1 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 458.37 2824823 CHEMBL338988 BXGC0002977 1,2,3-Trimethoxy-5-ethylbenzene C10H13O3 RZJRTUMXCDSWJK-UHFFFAOYSA-N CO[C]1C(OC)=CC(=C)C=C1OC InChI=1S/C10H13O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1H2,2-4H3 1,2,6-trimethoxy-4-methylidenecyclohexa-2,5-dien-1-yl 181.21 57450254 BXGC0002978 1,2,4-Trihydroxybenzene C6H6O3 GGNQRNBDZQJCCN-UHFFFAOYSA-N OC1=CC(O)=C(O)C=C1 InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H benzene-1,2,4-triol 126.11 10787 HQN CHEMBL3092389 BXGC0002979 1,3-Diacetylbenzene C10H10O2 VCHOFVSNWYPAEF-UHFFFAOYSA-N CC(=O)C1=CC(=CC=C1)C(C)=O InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3 1-(3-acetylphenyl)ethan-1-one 162.19 23229 BXGC0002980 1,4-Diacetylbenzene C10H10O2 SKBBQSLSGRSQAJ-UHFFFAOYSA-N CC(=O)C1=CC=C(C=C1)C(C)=O InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3 1-(4-acetylphenyl)ethan-1-one 162.19 13888 CHEMBL3186189 BXGC0002981 2,4-Dimethylpropiophenone C11H14O UWFRVQVNYNPBEF-UHFFFAOYSA-N CCC(=O)C1=C(C)C=C(C)C=C1 InChI=1S/C11H14O/c1-4-11(12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3 1-(2,4-dimethylphenyl)propan-1-one 162.23 583762 BXGC0002982 2,4-Dimethylquinoline C11H11N ZTNANFDSJRRZRJ-UHFFFAOYSA-N CC1=CC(C)=C2C=CC=CC2=N1 InChI=1S/C11H11N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h3-7H,1-2H3 2,4-dimethylquinoline 157.21 14536 50159255 CHEMBL192418 BXGC0002983 2,5-Dimethylpyridine C7H9N XWKFPIODWVPXLX-UHFFFAOYSA-N CC1=CC=C(C)N=C1 InChI=1S/C7H9N/c1-6-3-4-7(2)8-5-6/h3-5H,1-2H3 2,5-dimethylpyridine 107.15 11526 BXGC0002984 2,6,6-Trimethylcyclohex-2-en-1,4-dione C9H12O2 AYJXHIDNNLJQDT-UHFFFAOYSA-N CC1=CC(=O)CC(C)(C)C1=O InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 2,6,6-trimethylcyclohex-2-ene-1,4-dione 152.19 62374 BXGC0002985 2,6,6-Trimethylcyclohex-2-en-1-one C9H14O NAXZOZQQIIMORY-UHFFFAOYSA-N CC1=CCCC(C)(C)C1=O InChI=1S/C9H14O/c1-7-5-4-6-9(2,3)8(7)10/h5H,4,6H2,1-3H3 2,6,6-trimethylcyclohex-2-en-1-one 138.21 88332 BXGC0002986 2,6-Diemthyl-pyrazine C6H8N2 HJFZAYHYIWGLNL-UHFFFAOYSA-N CC1=CN=CC(C)=N1 InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3 2,6-dimethylpyrazine 108.14 7938 BXGC0002987 2,6-Diemthyl-pyridine C7H9N OISVCGZHLKNMSJ-UHFFFAOYSA-N CC1=CC=CC(C)=N1 InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3 2,6-dimethylpyridine 107.15 7937 CHEMBL22976 BXGC0002988 2,6-Dimethylquinoline C11H11N JJPSZKIOGBRMHK-UHFFFAOYSA-N CC1=CC2=CC=C(C)N=C2C=C1 InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 2,6-dimethylquinoline 157.21 13414 50159273 CHEMBL194502 BXGC0002989 2-Ethylpyridine C7H9N NRGGMCIBEHEAIL-UHFFFAOYSA-N CCC1=CC=CC=N1 InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3 2-ethylpyridine 107.15 7523 CHEMBL279305 BXGC0002990 2-Methyl-6-ethylpyridine C8H11N SFSXNVBMAODLGN-UHFFFAOYSA-N CCC1=CC=CC(C)=N1 InChI=1S/C8H11N/c1-3-8-6-4-5-7(2)9-8/h4-6H,3H2,1-2H3 2-ethyl-6-methylpyridine 121.18 14287 BXGC0002991 2-Methylpentan-3-ol C6H14O ISTJMQSHILQAEC-UHFFFAOYSA-N CCC(O)C(C)C InChI=1S/C6H14O/c1-4-6(7)5(2)3/h5-7H,4H2,1-3H3 2-methylpentan-3-ol 102.18 11264 BXGC0002992 2-Methylpyridine C6H7N BSKHPKMHTQYZBB-UHFFFAOYSA-N CC1=NC=CC=C1 InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3 2-methylpyridine 93.13 7975 CHEMBL15732 BXGC0002993 2-Methylquinoline C10H9NS FQKLIBNGRKRDCL-UHFFFAOYSA-N CC1=CC(=S)C2=CC=CC=C2N1 InChI=1S/C10H9NS/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12) 2-methyl-1,4-dihydroquinoline-4-thione 175.25 940263 CHEMBL1306515 BXGC0002994 2-O-(beta-L-Arabinopyranosyl)-myoinositol C11H20O10 ZTUXXEBTGKCWOB-WUIKSKAOSA-N O[C@H]1CO[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O InChI=1S/C11H20O10/c12-2-1-20-11(9(19)3(2)13)21-10-7(17)5(15)4(14)6(16)8(10)18/h2-19H,1H2/t2-,3-,4-,5-,6+,7+,8-,9+,10+,11+/m0/s1 (1R,2S,3s,4R,5S,6s)-6-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol 312.27 BXGC0002995 2-Phenylpyridine C11H9N VQGHOUODWALEFC-UHFFFAOYSA-N C1=CC=C(C=C1)C1=CC=CC=N1 InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H 2-phenylpyridine 155.2 13887 CHEMBL1193163 BXGC0002996 (24S)-24-Ethylbrassinone C29H50O5 WADMTJKRYLAHQV-CVNRPTOBSA-N [H][C@@]12CC(=O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)C1CC[C@]1(C)C(CCC21)C(C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16?,17-,18-,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1 (2R,4R,5S,7S,10S,15S)-14-[(3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 478.7 BXGC0002997 24-Ethylbrassinone C29H50O5 WADMTJKRYLAHQV-BRGOLETBSA-N [H][C@@]12CC(=O)[C@@]3([H])C[C@H](O)[C@H](O)C[C@]3(C)C1CC[C@]1(C)C(CCC21)C(C)[C@@H](O)[C@H](O)C(CC)C(C)C InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16?,17?,18-,19?,20?,21?,22+,24-,25+,26+,27+,28+,29+/m0/s1 (2R,4R,5S,7S,10S,15S)-14-[(3R,4R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 478.7 BXGC0002998 24-Methyl-lathosterol C28H48O PUGBZUWUTZUUCP-RPTCDFQTSA-N [H][C@@]12CC=C3C4CCC([C@H](C)CCC(C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19?,20-,21+,22+,24?,25?,26?,27+,28-/m1/s1 (2S,5S,7S,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 400.68 BXGC0002999 24-Methylene-dammarenol C31H52O RBDGMBLJLFFILO-HVCSHQRCSA-N [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@H]2C(=C)CCC(=C)C(C)C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-30(8)24(23)12-13-26-29(7)17-16-27(32)28(5,6)25(29)15-19-31(26,30)9/h20,23-27,32H,3-4,10-19H2,1-2,5-9H3/t23-,24-,25+,26-,27+,29+,30-,31-/m1/s1 (1R,2R,5S,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-(6-methyl-5-methylidenehept-1-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 440.74 15250873 BXGC0003000 28-Norbrassinolide C27H46O6 CJNLSQRTIXIHGW-BNYRCUELSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)CC(C)C InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1 (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,?.012,1?]octadecan-8-one 466.65 13845880 BXGC0003001 (3S),7-Dimethylocta-1,5,7-trien-3-ol C10H16O ZJIQIJIQBTVTDY-VOTSOKGWSA-N [H]OC(C)(C\C=C\C(C)=C)C=C InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+ (5E)-3,7-dimethylocta-1,5,7-trien-3-ol 152.24 5366264 BXGC0003002 3-Methoxypyridine C6H7NO UMJSCPRVCHMLSP-UHFFFAOYSA-N COC1=CC=CN=C1 InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3 3-methoxypyridine 109.13 23719 282 BXGC0003003 3-Methylpentan-2-ol C6H14O ZXNBBWHRUSXUFZ-UHFFFAOYSA-N CCC(C)C(C)O InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3 3-methylpentan-2-ol 102.17 11261 BXGC0003004 3-Methylpyridine C6H7N ITQTTZVARXURQS-UHFFFAOYSA-N CC1=CC=CN=C1 InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3 3-methylpyridine 93.13 7970 DB01996 3MP CHEMBL15722 BXGC0003005 3-Phenylpyridine C11H9N HJKGBRPNSJADMB-UHFFFAOYSA-N C1=CC=C(C=C1)C1=CN=CC=C1 InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H 3-phenylpyridine 155.2 13886 24680 CHEMBL34657 BXGC0003006 4,8-Dimethylquinoline C11H11N DULGUAMZWACUFO-UHFFFAOYSA-N CC1=CC=CC2=C(C)C=CN=C12 InChI=1S/C11H11N/c1-8-6-7-12-11-9(2)4-3-5-10(8)11/h3-7H,1-2H3 4,8-dimethylquinoline 157.21 34222 BXGC0003007 4-Ethyl-7,11-dimethyldodeca-trans-2-trans-6-1-o-trien-1-al C16H26O FKDMTOCPIDCTDG-UNRYZTPYSA-N CCC(C\C=C(/C)CCC=C(C)C)\C=C\C=O InChI=1S/C16H26O/c1-5-16(10-7-13-17)12-11-15(4)9-6-8-14(2)3/h7-8,10-11,13,16H,5-6,9,12H2,1-4H3/b10-7+,15-11+ (2E,6E)-4-ethyl-7,11-dimethyldodeca-2,6,10-trienal 234.38 BXGC0003008 4-Gallocatechol C15H14O7 XMOCLSLCDHWDHP-DOMZBBRYSA-N O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1 (2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 306.27 9882981 50373220 CHEMBL264167 BXGC0003009 4-Methyl-hex-5-en-4-olide C7H10O2 QESPSAHXYXIGBG-UHFFFAOYSA-N CC1(CCC(=O)O1)C=C InChI=1S/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3 5-ethenyl-5-methyloxolan-2-one 126.16 102550 BXGC0003010 4-Methylpyridine C6H7N FKNQCJSGGFJEIZ-UHFFFAOYSA-N CC1=CC=NC=C1 InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3 4-methylpyridine 93.13 7963 CHEMBL15544 BXGC0003011 4-Vinylpyridine C7H7N KFDVPJUYSDEJTH-UHFFFAOYSA-N C=CC1=CC=NC=C1 InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2 4-ethenylpyridine 105.14 7502 BXGC0003012 5-Methyl-2-ethyl-pyrazine C7H10N2 OXCKCFJIKRGXMM-UHFFFAOYSA-N CCC1=CN=C(C)C=N1 InChI=1S/C7H10N2/c1-3-7-5-8-6(2)4-9-7/h4-5H,3H2,1-2H3 2-ethyl-5-methylpyrazine 122.17 25915 CHEMBL94558 BXGC0003013 5-Methylcytosine C5H7N3O LRSASMSXMSNRBT-UHFFFAOYSA-N CC1=C(N)NC(=O)N=C1 InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) 6-amino-5-methyl-1,2-dihydropyrimidin-2-one 125.13 65040 17E BXGC0003014 6,10-Dimethylundecan-2-one C13H26O RBGLEUBCAJNCTR-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)=O InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3 6,10-dimethylundecan-2-one 198.34 95495 BXGC0003015 6-Keto-28-homobrassinolide C29H50O5 WADMTJKRYLAHQV-JZSPVGNFSA-N [H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](CC)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17+,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1 (1S,2R,4R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 478.7 134291 BXGC0003016 6-Methyl-2-ethyl-pyrazine C7H10N2 RAFHQTNQEZECFL-UHFFFAOYSA-N CCC1=NC(C)=CN=C1 InChI=1S/C7H10N2/c1-3-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3 2-ethyl-6-methylpyrazine 122.17 26332 BXGC0003017 alpha-Dihydroergosterol C28H46O NBGSQCOKVDHDGJ-KSXCUGBTSA-N CC(C)[C@@H](C)\C=C\C(C)[C@H]1CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1CC3 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24-25,29H,9-17H2,1-6H3/b8-7+/t19-,20?,21?,22-,24+,25-,27-,28+/m0/s1 (2S,5S,11R,14R,15R)-14-[(3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 398.66 BXGC0003018 alpha-Spinasterol gentiobioside C41H68O11 ATYJTMHKKALSMT-BLQZNRGMSA-N CC[C@@H](C(C)C)\C=C\[C@@H](C)[C@H]1CCC2C3=CC[C@@]4([H])C[C@H](CC[C@]4(C)C3CC[C@]12C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C41H68O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)50-39-37(48)35(46)33(44)31(52-39)20-49-38-36(47)34(45)32(43)30(19-42)51-38/h8-9,11,21-25,27-39,42-48H,7,10,12-20H2,1-6H3/b9-8+/t22-,23-,24+,25+,2 (2R,3R,4S,5S,6R)-2-{[(2S,5S,7S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 736.97 BXGC0003019 R1-Barrigenol C30H50O6 DZVVEETZRZUXLI-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C2(CO)C(O)C1O InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,6,10-pentol 506.71 619407 BXGC0003020 Benzoxazole C7H5NO BCMCBBGGLRIHSE-UHFFFAOYSA-N O1C=NC2=CC=CC=C12 InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H 1,3-benzoxazole 119.12 9228 CHEMBL451894 BXGC0003021 Benzyl ethyl ketone C10H12O GKDLTXYXODKDEA-UHFFFAOYSA-N CCC(=O)CC1=CC=CC=C1 InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 1-phenylbutan-2-one 148.2 13879 BXGC0003022 Cyclohexanones C12H18ClNOS ZUYKJZQOPXDNOK-UHFFFAOYSA-N Cl.CCNC1(CCCCC1=O)C1=CC=CS1 InChI=1S/C12H17NOS.ClH/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14;/h5,7,9,13H,2-4,6,8H2,1H3;1H 2-(ethylamino)-2-(thiophen-2-yl)cyclohexan-1-one hydrochloride 259.8 26534 CHEMBL2105342 BXGC0003023 Degalloyl theasinensin F C30H26O13 KHLNJXULHHYAOM-IIJZBOQJSA-N O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1C1=C(C=C(O)C(O)=C1O)[C@H]1OC3=C(C[C@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O InChI=1S/C30H26O13/c31-10-1-17(33)14-7-22(38)29(42-24(14)3-10)13-6-20(36)19(35)5-12(13)26-16(9-21(37)27(40)28(26)41)30-23(39)8-15-18(34)2-11(32)4-25(15)43-30/h1-6,9,22-23,29-41H,7-8H2/t22-,23-,29-,30-/m1/s1 (2R,3R)-2-(4,5-dihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 594.52 14080130 BXGC0003024 Epicatechin-(4beta->8)-epigallocatechin 3'-gallate C37H30O17 BUOLDWJIICQRBU-RGOYVLDUSA-N O[C@H]1[C@H](OC2=C([C@@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C1=CC=C(O)C(O)=C1 InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 (2R,3R)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 746.62 11513300 BXGC0003025 Epigallocatechin-(4beta->8)-epicatechin 3,3'-digallate C44H34O21 AKLZJACFWIKHEV-WZPNJOEPSA-N OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@@H](C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C(O)=C1 InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(15-4-25(51)36(57)26(52)5-15)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)14-1-2-20(46)22(48)3-14/h1-11,13,32,35,39-40,42,4 (2R,3R,4R)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 898.73 56652955 BXGC0003026 Ether C4H10O RTZKZFJDLAIYFH-UHFFFAOYSA-N CCOCC InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 ethoxyethane 74.12 3283 ETZ CHEMBL16264 BXGC0003027 Euphol C30H50O CAHGCLMLTWQZNJ-WZLOIPHISA-N [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1 (2S,5S,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 441678 CHEMBL465181 BXGC0003028 Galegine C6H15N3O4S IMNZDWZLEPDBAP-UHFFFAOYSA-N OS(O)(=O)=O.CC(C)=CCN=C(N)N InChI=1S/C6H13N3.H2O4S/c1-5(2)3-4-9-6(7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H4,7,8,9);(H2,1,2,3,4) 2-(3-methylbut-2-en-1-yl)guanidine; sulfuric acid 225.27 88460 CHEMBL2004717 BXGC0003029 Hex-cis-3-en-1-al C6H10O GXANMBISFKBPEX-ONEGZZNKSA-N [H]\C(CC)=C(\[H])CC=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3+ (3E)-hex-3-enal 98.15 643139 BXGC0003030 Hex-cis-3-en-1-ol butyrate C10H18O2 ZCHOPXVYTWUHDS-WAYWQWQTSA-N CCCC(=O)OCC\C=C/CC InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5- (3Z)-hex-3-en-1-yl butanoate 170.25 5352438 BXGC0003031 Hex-cis-3-en-1-ol caproate C12H22O2 RGACQXBDYBCJCY-ALCCZGGFSA-N CCCCCC(=O)OCC\C=C/CC InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5- (3Z)-hex-3-en-1-yl hexanoate 198.3 5352543 CHEMBL3187552 BXGC0003032 Hex-cis-3-enyl hex-trans-2-enoate C12H20O2 WAZKUHYKUCORDK-SUTBWYPISA-N CCC\C=C\C(=O)OCC\C=C/CC InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+ (3Z)-hex-3-en-1-yl (2E)-hex-2-enoate 196.29 5367679 BXGC0003033 Hex-cis-3-enyl propionate C9H16O2 LGTLDEUQCOJGFP-WAYWQWQTSA-N CC\C=C/CCOC(=O)CC InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5- (3Z)-hex-3-en-1-yl propanoate 156.22 5365049 CHEMBL3188009 BXGC0003034 Hex-trans-2-en-1-al C6H10O MBDOYVRWFFCFHM-SNAWJCMRSA-N [H]\C(CCC)=C(\[H])C=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+ (2E)-hex-2-enal 98.15 5281168 CHEMBL2228570 BXGC0003035 Hex-trans-2-en-1-ol C6H12O ZCHHRLHTBGRGOT-SNAWJCMRSA-N CCC\C=C\CO InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+ (2E)-hex-2-en-1-ol 100.16 5318042 CHEMBL2228463 BXGC0003036 Hex-trans-2-enyl acetate C8H14O2 HRHOWZHRCRZVCU-WAYWQWQTSA-N [H]\C(CCC)=C(/[H])COC(C)=O InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5- (2Z)-hex-2-en-1-yl acetate 142.2 5363374 BXGC0003037 Hex-trans-2-enyl butyrate C10H18O2 ZCHOPXVYTWUHDS-AATRIKPKSA-N [H]\C(CC)=C(\[H])CCOC(=O)CCC InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3/b6-5+ (3E)-hex-3-en-1-yl butanoate 170.25 5352331 BXGC0003038 Hex-trans-2-enyl formate C7H12O2 SLWYMCAVYPZTRN-SNAWJCMRSA-N CCC\C=C\COC=O InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h4-5,7H,2-3,6H2,1H3/b5-4+ (2E)-hex-2-en-1-yl formate 128.17 5352972 BXGC0003039 Hex-trans-2-enyl hexanoate C12H22O2 UQPLEMTXCSYMEK-UHFFFAOYSA-N CCCCCC(=O)OCC=CCCC InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3 hex-2-en-1-yl hexanoate 198.31 92572 BXGC0003040 Hex-trans-2-enyl propionate C9H16O2 LPWKTEHEFDVAQS-VOTSOKGWSA-N CCC\C=C\COC(=O)CC InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h6-7H,3-5,8H2,1-2H3/b7-6+ (2E)-hex-2-en-1-yl propanoate 156.22 5352463 BXGC0003041 Hex-trans-3-enyl 2-methyl-butyrate C11H20O2 SXJKRFLZGRFPBD-FPLPWBNLSA-N [H]\C(CCC)=C(/[H])COC(=O)C(C)CC InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h7-8,10H,4-6,9H2,1-3H3/b8-7- (2Z)-hex-2-en-1-yl 2-methylbutanoate 184.28 5352464 BXGC0003042 Hex-trans-3-enyl butyrate C10H18O2 ZCHOPXVYTWUHDS-UHFFFAOYSA-N CCCC(=O)OCCC=CCC InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h5-6H,3-4,7-9H2,1-2H3 hex-3-en-1-yl butanoate 170.25 61839 BXGC0003043 Hex-trans-3-enyl propionate C9H16O2 LGTLDEUQCOJGFP-AATRIKPKSA-N [H]\C(CC)=C(\[H])CCOC(=O)CC InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+ (3E)-hex-3-en-1-yl propanoate 156.23 5352977 BXGC0003044 Hexa-trans-2-cis-4-dien-1-al C6H8O BATOPAZDIZEVQF-AWYLAFAOSA-N [H]\C(C)=C(/[H])\C(\[H])=C(/[H])C=O InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2-,5-4+ (2E,4Z)-hexa-2,4-dienal 96.13 643949 BXGC0003045 2-Hexanol C6H14O QNVRIHYSUZMSGM-UHFFFAOYSA-N CCCCC(C)O InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3 hexan-2-ol 102.17 12297 CHEMBL45425 BXGC0003046 Hexenoic acid C6H10O2 NIONDZDPPYHYKY-UHFFFAOYSA-N CCCC=CC(O)=O InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8) hex-2-enoic acid 114.14 14486 BXGC0003047 Kaempferol 3-O-rhamnodiglucoside C33H40O20 FDCQKWPSJZNODX-QDSFYBSMSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(49-10)47-8-16-20(38)24(42)27(45)32(51-16)48-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(35)7-15(18)50-29(30)11-2-4-12(34)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,2 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 756.66 BXGC0003048 Kaempferol 3-rhamno-glucoside C27H30O15 RTATXGUCZHCSNG-QHWHWDPRSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 594.52 5318767 CHEMBL498879 BXGC0003049 Kaempferol 3-triglucoside C33H40O21 HKMIANQUKLXNMN-GZIDCZEMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-8-16-20(39)24(43)27(46)32(52-16)49-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-12(36)6-14(18)50-29(30)10-1-3-11(35)4-2-10/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,2 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 772.66 101958973 BXGC0003050 trans-Linalool 3,7-oxide C10H18O2 BCTBAGTXFYWYMW-PSASIEDQSA-N CC1(C)O[C@@](C)(CC[C@H]1O)C=C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1 (3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-ol 170.25 6427788 BXGC0003051 cis-Linalool 3,7-oxide C10H18O2 BCTBAGTXFYWYMW-SCZZXKLOSA-N CC1(C)O[C@](C)(CC[C@H]1O)C=C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1 (3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol 170.25 6428574 BXGC0003052 Loliolide C11H16O3 XEVQXKKKAVVSMW-WRWORJQWSA-N C[C@@]12C[C@@H](O)CC(C)(C)C1=CC(=O)O2 InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m0/s1 (6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one 196.24 100332 CHEMBL227113 BXGC0003053 N-1-Dotriacontanol C32H66O QOEHNLSDMADWEF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C32H66O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h33H,2-32H2,1H3 dotriacontan-1-ol 466.88 96117 BXGC0003054 N-Ethylaniline C8H11N OJGMBLNIHDZDGS-UHFFFAOYSA-N CCNC1=CC=CC=C1 InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 N-ethylaniline 121.18 7670 CHEMBL455541 BXGC0003055 N-Ethylpropionamide C5H11NO ABMDIECEEGFXNC-UHFFFAOYSA-N CCN=C(O)CC InChI=1S/C5H11NO/c1-3-5(7)6-4-2/h3-4H2,1-2H3,(H,6,7) N-ethylpropanimidic acid 101.15 521324 BXGC0003056 Nona-trans-2-cis-6-dien-1-al C9H14O HZYHMHHBBBSGHB-UHFFFAOYSA-N CCC=CCCC=CC=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3 nona-2,6-dienal 138.21 11196 BXGC0003057 Nona-trans-2-trans-4-dien-1-al C9H14O ZHHYXNZJDGDGPJ-BSWSSELBSA-N [H]\C(CCCC)=C(\[H])/C(/[H])=C(\[H])C=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7+ (2E,4E)-nona-2,4-dienal 138.21 5283339 CHEMBL4074177 BXGC0003058 O-Quinone C6H4O2 WOAHJDHKFWSLKE-UHFFFAOYSA-N O=C1C=CC=CC1=O InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H cyclohexa-3,5-diene-1,2-dione 108.09 11421 BXGC0003059 o-Toluidine C7H9N RNVCVTLRINQCPJ-UHFFFAOYSA-N CC1=CC=CC=C1N InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 2-methylaniline 107.15 7242 51V CHEMBL1381 BXGC0003060 o-Xylenol C8H10O QWBBPBRQALCEIZ-UHFFFAOYSA-N CC1=C(C)C(O)=CC=C1 InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3 2,3-dimethylphenol 122.16 10687 CHEMBL1490403 BXGC0003061 Oct-trans-2-enoic acid C8H14O2 CWMPPVPFLSZGCY-VOTSOKGWSA-N CCCCC\C=C\C(O)=O InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+ (2Z)-oct-2-enoic acid 142.2 5282714 CHEMBL4277871 BXGC0003062 Octa-trans-3-cis-5-dien-2-one C8H12O LWRKMRFJEUFXIB-SCFJQAPRSA-N [H]\C(CC)=C(/[H])\C(\[H])=C(/[H])C(C)=O InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4-,7-6+ (3E,5Z)-octa-3,5-dien-2-one 124.18 6427789 BXGC0003063 p-Ethylacetophenone C10H12O NODGRWCMFMEGJH-UHFFFAOYSA-N CCC1=CC=C(C=C1)C(C)=O InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3 1-(4-ethylphenyl)ethan-1-one 148.2 13642 BXGC0003064 p-Ethylpropiophenone C11H14O VGQRIILEZYZAOE-UHFFFAOYSA-N CCC(=O)C1=CC=C(CC)C=C1 InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3 1-(4-ethylphenyl)propan-1-one 162.23 583750 I3E BXGC0003065 Pent-cis-2-en-1-ol C5H10O BTSIZIIPFNVMHF-ARJAWSKDSA-N CC\C=C/CO InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3- (2Z)-pent-2-en-1-ol 86.13 5364919 CHEMBL2269088 BXGC0003066 Phenols C12H9NS WJFKNYWRSNBZNX-UHFFFAOYSA-N N1C2=CC=CC=C2SC2=CC=CC=C12 InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H 10H-phenothiazine 199.27 7108 DB11447 50012855 CHEMBL828 BXGC0003067 Pyrrol-2-methylketone C6H7NO IGJQUJNPMOYEJY-UHFFFAOYSA-N CC(=O)C1=CC=CN1 InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 1-(1H-pyrrol-2-yl)ethan-1-one 109.13 14079 CHEMBL1414126 BXGC0003068 Quercetin 3-O-rhamnodiglucoside C33H40O21 SYFFHZSTXDTJOS-YQJBXTIASA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(50-9)48-7-16-20(39)24(43)27(46)32(52-16)49-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(34)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 772.66 BXGC0003069 Spinasterone C29H46O DZUAZCZFSVNHEF-CMDGGOBGSA-N [H]\C(C(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)=C(\[H])C(CC)C(C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+ 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one 410.67 5364566 BXGC0003070 Theaflavin monogallate C36H28O16 OGJAEMWMWKYTFR-CJSXLACTSA-N [H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C2=C1C=C(C=C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2=O)[C@@]1([H])OC2=CC(O)=CC(O)=C2C[C@@]1([H])O InChI=1S/C36H28O16/c37-14-5-20(39)18-10-25(44)34(50-27(18)7-14)12-1-16-17(35-26(45)11-19-21(40)6-15(38)8-28(19)51-35)9-24(43)32(47)30(16)33(48)29(4-12)52-36(49)13-2-22(41)31(46)23(42)3-13/h1-9,25-26,34-35,37-47H,10-11H2/t25-,26-,34-,35-/m1/s1 3,4-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-6-yl 3,4,5-trihydroxybenzoate 716.6 21124758 BXGC0003071 Undeca-trans-2-en-1-al C11H20O PANBRUWVURLWGY-MDZDMXLPSA-N CCCCCCCC\C=C\C=O InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9+ (2E)-undec-2-enal 168.28 5283356 CHEMBL451328 BXGC0003072 Glucocapangulin C21H20O10 HSWIRQIYASIOBE-JNHRPPPUSA-N [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=C2C(=O)C2=C(C=C(C)C=C2O)C3=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 1,6-dihydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 432.38 99649 50366683 CHEMBL464360 BXGC0003073 Quercetin 7-O-beta-D-glucopyranoside-beta-L-rhamnopyranoside C27H30O16 KCDGIUTYFPXJSM-SLMMSSQFSA-N C[C@@H]1O[C@H](OC2=CC3=C(C(O)=C2)C(=O)C(O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O16/c1-8-24(43-27-22(37)19(34)17(32)15(7-28)42-27)21(36)23(38)26(39-8)40-10-5-13(31)16-14(6-10)41-25(20(35)18(16)33)9-2-3-11(29)12(30)4-9/h2-6,8,15,17,19,21-24,26-32,34-38H,7H2,1H3/t8-,15+,17+,19-,21-,22+,23+,24-,26+,27-/m0/s1 7-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4H-chromen-4-one 610.52 BXGC0003074 Rutinose C12H22O10 OVVGHDNPYGTYIT-BNXXONSGSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1 (2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol 326.3 441429 BXGC0003075 1-O-Caffeoyl-beta-D-glucose C15H18O9 WQSDYZZEIBAPIN-VBQORRLJSA-N OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 342.3 5281761 CHEMBL482242 BXGC0003076 13-cis-Capsanthin C40H56O3 VYIRVAXUEZSDNC-JXCBCDSLSA-N O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t34-,35+,40 (2E,4E,6E,8E,10E,12Z,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 584.87 23258406 BXGC0003077 2-Methylpentan-2-ol C6H14O WFRBDWRZVBPBDO-UHFFFAOYSA-N CCCC(C)(C)O InChI=1S/C6H14O/c1-4-5-6(2,3)7/h7H,4-5H2,1-3H3 2-methylpentan-2-ol 102.17 11543 CHEMBL450417 BXGC0003078 (24R)-Ethyl-lophenol C30H52O IYIFZADLIMVECH-LHIVQONASA-N [H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,19-22,24-28,31H,8-10,12-18H2,1-7H3/t20-,21+,22+,24-,25+,26?,27?,28+,29-,30+/m1/s1 (2S,5S,6S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 428.73 BXGC0003079 3beta-Lanostenol C30H52O MBZYKEVPFYHDOH-BQNIITSRSA-N [H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3 InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 (2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 428.73 440560 CHEMBL4213010 BXGC0003080 24-Methyl-lanost-9(11)-en-3-beta-ol C31H52O RRYHVRAFXQQACG-OFWLWUCKSA-N [H][C@@]12CCC3C(=CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCC(C)=C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,22-23,25-27,32H,10-14,16-19H2,1-9H3/t22-,23-,25?,26+,27+,29-,30-,31+/m1/s1 (2S,5S,7R,11S,14R,15R)-14-[(2R)-5,6-dimethylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 440.74 BXGC0003081 24-Methyllophenol C29H50O AOQRDALGACAKHI-FNWVONLGSA-N [H][C@@]12CC=C3C4CC[C@H]([C@H](C)CCC(C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3/t19?,20-,21+,23-,24+,25?,26?,27+,28-,29+/m1/s1 (2S,5S,6S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 414.71 BXGC0003082 3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin C40H56O3 LMIFPRVTIOZTJN-SZYTUFQFSA-N O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C1 InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+ (1S,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol 584.87 11433225 BXGC0003083 3-Methylpentan-3-ol C6H14O FRDAATYAJDYRNW-UHFFFAOYSA-N CCC(C)(O)CC InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3 3-methylpentan-3-ol 102.17 6493 CHEMBL506184 BXGC0003084 31-nor-Lanost-8-en-3beta-ol C28H46O FOUJWBXBKVVHCJ-UTTOWGKWSA-N [H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CCC1=C2CC[C@@]2([H])C(C)[C@@H](O)CC[C@]12C InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,26+,27-,28+/m1/s1 (2S,5S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 398.66 56927972 BXGC0003085 31-nor-Lanost-9(11)-en-3beta-ol C28H46O OCLLTKLANREWLG-SDWBXBEQSA-N [H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC=C1C2CC[C@@]2([H])C(C)[C@@H](O)CC[C@]12C InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,14,19-24,26,29H,7,9-13,15-17H2,1-6H3/t19-,20?,21?,22-,23+,24+,26+,27-,28+/m1/s1 (2S,5S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 398.66 BXGC0003086 31-nor-Lanosterol C29H48O KLZWTHGLLDRKHD-CNWMGSDUSA-N [H][C@@]12CCC3=C(CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCC=C(C)C)[C@@]1(C)CC[C@H](O)C2C InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21?,22-,23+,26+,27+,28-,29+/m1/s1 (2S,5S,7S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 412.69 129728407 BXGC0003087 31-Norcycloartanol C29H50O RXPPOAQPYLFCAS-TUHQVYAESA-N [H][C@@]12CC[C@]3([H])[C@@]4(C[C@]14CC[C@H](O)C2C)CC[C@]1(C)[C@H](CC[C@@]31C)[C@H](C)CCCC(C)C InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21?,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 (1S,3R,6S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 414.71 BXGC0003088 4alpha,14alpha,24-Trimethyl-cholesta-8(24)-dien-3beta-ol C30H50O GCZFZGBLBXBCJP-BGXCJGIWSA-N C[C@H](CCC(C)=C(C)C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h21-24,27,31H,9-18H2,1-8H3/t21-,22+,23?,24?,27+,28+,29-,30+/m1/s1 (2S,5S,6S,11R,15R)-14-[(2R)-5,6-dimethylhept-5-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 BXGC0003089 4alpha,24-Dimethylcholesta-7,24-dien-3beta-ol C29H48O KPIRFXVTLHBVFL-TXTDMRFKSA-N C[C@H](CCC(C)=C(C)C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,20-21,23-27,30H,8-9,11-17H2,1-7H3/t20-,21+,23?,24?,25?,26?,27+,28-,29+/m1/s1 (2S,5S,6S,15R)-14-[(2R)-5,6-dimethylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 BXGC0003090 4alpha-Methyl-24-ethyl-cholesta-7,24-dien-3beta-ol C30H50O HIIFUGOBGVCVLO-WKWGIDKZSA-N CCC(CC[C@@H](C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C)=C(C)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,20-21,24-28,31H,8-10,12-18H2,1-7H3/t20-,21+,24?,25?,26?,27?,28+,29-,30+/m1/s1 (2S,5S,6S,15R)-14-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 426.72 BXGC0003091 4alpha-Methyl-5alpha-cholest-8(14)-en-3beta-ol C28H48O UIPYFONRKZTOIY-SDKOPQMHSA-N CC(C)CCC[C@@H](C)C1CCC2=C3CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-23,25-26,29H,7-17H2,1-6H3/t19-,20+,22?,23?,25?,26+,27-,28+/m1/s1 (2S,5S,6S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-10-en-5-ol 400.68 BXGC0003092 4-Methylheptadecane C18H38 YPPNOYRCEQRCHY-UHFFFAOYSA-N CCCCCCCCCCCCCC(C)CCC InChI=1S/C18H38/c1-4-6-7-8-9-10-11-12-13-14-15-17-18(3)16-5-2/h18H,4-17H2,1-3H3 4-methylheptadecane 254.5 520261 BXGC0003093 4-Methylhexadecane C17H36 OREPYGSHKSWUCK-UHFFFAOYSA-N CCCCCCCCCCCCC(C)CCC InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-16-17(3)15-5-2/h17H,4-16H2,1-3H3 4-methylhexadecane 240.47 179444 BXGC0003094 4-Methylpentadecane C16H34 ODDVOCXSLXTIIU-UHFFFAOYSA-N CCCCCCCCCCCC(C)CCC InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-15-16(3)14-5-2/h16H,4-15H2,1-3H3 4-methylpentadecane 226.44 17751 BXGC0003095 4-Methyltetradecane C15H32 ITVMHPMCNRGCIY-UHFFFAOYSA-N CCCCCCCCCCC(C)CCC InChI=1S/C15H32/c1-4-6-7-8-9-10-11-12-14-15(3)13-5-2/h15H,4-14H2,1-3H3 4-methyltetradecane 212.41 520179 BXGC0003096 4-Methyltridecane C14H30 BPHJCXVZYVVFBT-UHFFFAOYSA-N CCCCCCCCCC(C)CCC InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3 4-methyltridecane 198.39 117325 BXGC0003097 5alpha-Cholest-8(14)-en-3beta-ol C27H46O ONYPIMNXSARKFQ-SCGBYFLASA-N [H][C@@]12CCC3=C4CCC([C@H](C)CCCC(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23,25,28H,6-17H2,1-5H3/t19-,20+,21+,23?,25?,26+,27-/m1/s1 (2S,5S,7S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-10-en-5-ol 386.65 BXGC0003098 5-Hydroxycapsanthin-3,6-epoxide C40H56O4 TWTPPPZIWNGQCQ-YNKJSWFTSA-N O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12O[C@]([H])(CC1(C)C)C[C@@]2(C)O InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1S,2R,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 600.87 11734696 BXGC0003099 5-Hydroxycapsanthin-5,6-epoxide C39H54O5 MTJZYEYMGZZYQD-OPMFDOCVSA-N O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC1(O)C[C@@H](O)CC2(C)C InChI=1S/C39H54O5/c1-28(16-12-18-30(3)20-21-34(42)37(9)26-32(40)24-35(37,5)6)14-10-11-15-29(2)17-13-19-31(4)22-23-38-36(7,8)25-33(41)27-39(38,43)44-38/h10-23,32-33,40-41,43H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,21-20+,23-22+,28-14+,29-15+,30-18+,31-19+/t32 (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 602.84 BXGC0003100 5-Hydroxycapsanthin C39H54O4 NMPHKTPIRWHDQK-GTYKUPBPSA-N O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(O)C[C@@H](O)CC1(C)C InChI=1S/C39H54O4/c1-28(16-12-18-30(3)20-22-34-35(42)24-32(40)25-37(34,5)6)14-10-11-15-29(2)17-13-19-31(4)21-23-36(43)39(9)27-33(41)26-38(39,7)8/h10-23,32-33,40-42H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,22-20+,23-21+,28-14+,29-15+,30-18+,31-19+/t32-,33+,39+ (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohex-1-en-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 586.84 BXGC0003101 9-cis-Capsanthin C40H56O3 VYIRVAXUEZSDNC-CYGCORCPSA-N O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t34-,35+,40 (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 584.87 23258404 BXGC0003102 Acetylcholine C7H16NO2 OIPILFWXSMYKGL-UHFFFAOYSA-N CC(=O)OCC[N+](C)(C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 [2-(acetyloxy)ethyl]trimethylazanium 146.21 187 DB03128 ACH 10759 CHEMBL667 BXGC0003103 Capsicoside E C64H106O35 PRHKAXKZWQKOLN-FFYBEAOXSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H] InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33( (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-{[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-1 1435.51 10898580 CHEMBL2271378 BXGC0003104 Carnaubic acid C24H48O2 QZZGJDVWLFXDLK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) tetracosanoic acid 368.64 11197 CHEMBL1173620 BXGC0003105 cis-Cryptoxanthin C40H56O DMASLKHVQRHNES-UHFFFAOYSA-N CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol 552.89 182237 BXGC0003106 Citrullin C6H13N3O3 RHGKLRLOHDJJDR-UHFFFAOYSA-N NC(CCCNC(O)=N)C(O)=O InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) (2S)-2-amino-5-(carbamoylamino)pentanoic acid 175.19 833 BXGC0003107 Cyclopentanol C5H10O XCIXKGXIYUWCLL-UHFFFAOYSA-N OC1CCCC1 InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 cyclopentanol 86.13 7298 YEG CHEMBL288998 BXGC0003108 epsilon-Carotene C40H56 QABFXOMOOYWZLZ-JLTXGRSLSA-N C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CCCC1(C)C InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ 1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene 536.87 446439 BXGC0003109 Galactosamine C6H13NO5 MSWZFWKMSRAUBD-GASJEMHNSA-N N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol 179.17 24154 CHEMBL3304228 BXGC0003110 Isohexyl isocaproate C12H24O2 BQOKYGYERMXUDU-UHFFFAOYSA-N CC(C)CCCOC(=O)CCC(C)C InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3 4-methylpentyl 4-methylpentanoate 200.32 88168807 BXGC0003111 Latoxanthin C40H58O5 IHFACKVTKFGBBA-UVAHLJQVSA-N O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C1 InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)45-40/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t3 (1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol 618.89 102150983 BXGC0003112 Heptadecanoic acid C17H34O2 KEMQGTRYUADPNZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(O)=O InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) heptadecanoic acid 270.45 10465 X90 CHEMBL1172910 BXGC0003113 N-trans-p-Coumaroyltyramine C17H17NO3 RXGUTQNKCXHALN-BJMVGYQFSA-N OC1=CC=C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1 InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+ (2E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 283.32 5372945 50069772 CHEMBL64286 BXGC0003114 Obtusifoliol C30H50O MMNYKQIDRZNIKT-VSADUBDNSA-N CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1 11-(hydroxymethyl)-2,6,6,15-tetramethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 65252 DVE CHEMBL481434 BXGC0003115 p-Aminobenzaldehyde C7H7NO VATYWCRQDJIRAI-UHFFFAOYSA-N NC1=CC=C(C=O)C=C1 InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2 4-aminobenzaldehyde 121.14 11158 CHEMBL1885510 BXGC0003116 Phosphatidylglycerol C8H23O7P GDQGIGPGALPYCN-UHFFFAOYSA-N CCC.CCO.OCC(O)COP(O)(O)=O InChI=1S/C3H9O6P.C3H8.C2H6O/c4-1-3(5)2-9-10(6,7)8;1-3-2;1-2-3/h3-5H,1-2H2,(H2,6,7,8);3H2,1-2H3;3H,2H2,1H3 (2,3-dihydroxypropoxy)phosphonic acid; ethanol; propane 262.24 45109789 BXGC0003117 Phosphodiesterase C14H15N3O4 MSYGAHOHLUJIKV-UHFFFAOYSA-N CCOC(=O)C1=C(C)N(N=C1C)C1=CC(=CC=C1)[N+]([O-])=O InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3 ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate 289.29 656969 DB01959 7DE BXGC0003118 Vanillic acid 4-beta-D-glucoside C14H18O9 JYFOSWJYZIVJPO-YGEZULPYSA-N [H][C@]1(CO)O[C@@]([H])(OC2=C(OC)C=C(C=C2)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11+,12-,14-/m1/s1 3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid 330.29 14132337 BXGC0003119 Vanilloyl glucose C14H18O9 YROOZUQRTLHXIO-DIACKHNESA-N [H][C@]1(CO)O[C@@]([H])(OC(=O)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxy-3-methoxybenzoate 330.29 14132344 BXGC0003120 Vanillyl octanamide C16H25NO3 CMUQEPIYTHQKDV-UHFFFAOYSA-N CCCCCCCCN=C(O)C1=CC(OC)=C(O)C=C1 InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-11-17-16(19)13-9-10-14(18)15(12-13)20-2/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19) 4-hydroxy-3-methoxy-N-octylbenzene-1-carboximidic acid 279.38 42759 50231172 CHEMBL80813 BXGC0003121 2,6-Dimethyloct-7-ene-2,3,6-triol C10H20O3 CNYFGLAROLNGDG-UHFFFAOYSA-N CC(C)(O)C(O)CCC(C)(O)C=C InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3 2,6-dimethyloct-7-ene-2,3,6-triol 188.27 15241411 BXGC0003122 2,6-Dimethylocta-1,7-diene-3,6-diol C10H18O2 HZHJGFRDKJPQPV-UHFFFAOYSA-N CC(=C)C(O)CCC(C)(O)C=C InChI=1S/C10H18O2/c1-5-10(4,12)7-6-9(11)8(2)3/h5,9,11-12H,1-2,6-7H2,3-4H3 2,6-dimethylocta-1,7-diene-3,6-diol 170.25 548927 BXGC0003123 2,6-Dimethylocta-cis-2,7-diene-1,6-diol C10H18O2 NSMIMJYEKVSYMT-TWGQIWQCSA-N [H]OC\C(C)=C/CCC(C)(O[H])C=C InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6- (2Z)-2,6-dimethylocta-2,7-diene-1,6-diol 170.25 5352452 BXGC0003124 2,6-Dimethylocta-trans-2,7-dien-1,6-diol C10H18O2 NSMIMJYEKVSYMT-RMKNXTFCSA-N [H]OC\C(C)=C\CCC(C)(O[H])C=C InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ (2E)-2,6-dimethylocta-2,7-diene-1,6-diol 170.25 5280678 BXGC0003125 2-Methylbutan-1-al C5H10O BYGQBDHUGHBGMD-UHFFFAOYSA-N CCC(C)C=O InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 2-methylbutanal 86.13 7284 CHEMBL2270060 BXGC0003126 2-Butenoic acid methyl ester C5H8O2 MCVVUJPXSBQTRZ-ONEGZZNKSA-N [H]\C(C)=C(\[H])C(=O)OC InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+ methyl (2E)-but-2-enoate 100.12 638132 CHEMBL3273387 BXGC0003127 Carpasemine C8H10N2S UCGFRIAOVLXVKL-UHFFFAOYSA-N NC(=S)NCC1=CC=CC=C1 InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11) benzylthiourea 166.24 737375 50356170 CHEMBL1087841 BXGC0003128 Cotinine C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N CN1C(CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one 176.22 408 82069 CHEMBL664 BXGC0003129 Methylcyclohexane C7H14 UAEPNZWRGJTJPN-UHFFFAOYSA-N CC1CCCCC1 InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3 methylcyclohexane 98.19 7962 BXGC0003130 Methylgeranate C11H17O2 AZFOXTNJXWNTME-MDZDMXLPSA-M CC(C)=CCC\C(C)=C(/C)C([O-])=O InChI=1S/C11H18O2/c1-8(2)6-5-7-9(3)10(4)11(12)13/h6H,5,7H2,1-4H3,(H,12,13)/p-1/b10-9+ (2E)-2,3,7-trimethylocta-2,6-dienoate 181.26 22565016 BXGC0003131 N,N-Dimethylformamide C3H7NO ZMXDDKWLCZADIW-UHFFFAOYSA-N CN(C)C=O InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 N,N-dimethylformamide 73.09 6228 DB01844 DMF CHEMBL268291 BXGC0003132 N-Docosane C22H46 HOWGUJZVBDQJKV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 docosane 310.6 12405 TWT BXGC0003133 N-Dodecane C12H26 SNRUBQQJIBEYMU-UHFFFAOYSA-N CCCCCCCCCCCC InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 dodecane 170.33 8182 D12 CHEMBL30959 BXGC0003134 N-Eicosane C20H42 CBFCDTFDPHXCNY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 icosane 282.55 8222 LFA BXGC0003135 N-Heneicosane C21H44 FNAZRRHPUDJQCJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3 henicosane 296.57 12403 BXGC0003136 N-Heptadecane C17H36 NDJKXXJCMXVBJW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3 heptadecane 240.47 12398 CHEMBL3185332 BXGC0003137 N-Pentacosane C25H52 YKNWIILGEFFOPE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C25H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-25H2,1-2H3 pentacosane 352.68 12406 BXGC0003138 N-Tetradecane C14H30 BGHCVCJVXZWKCC-UHFFFAOYSA-N CCCCCCCCCCCCCC InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3 tetradecane 198.39 12389 C14 CHEMBL135488 BXGC0003139 N-Triacontane C30H62 JXTPJDDICSTXJX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 triacontane 422.81 12535 CHEMBL1482375 BXGC0003140 N-Tricosane C23H48 FIGVVZUWCLSUEI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3 tricosane 324.63 12534 BXGC0003141 (Z)-3-Hexenylbenzoate C13H16O2 BCOXBEHFBZOJJZ-ONEGZZNKSA-N [H]\C(CC)=C(\[H])CCOC(=O)C1=CC=CC=C1 InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3+ (3E)-hex-3-en-1-yl benzoate 204.27 5352601 BXGC0003142 (Z,Z)-1,8,11-Heptadecatriene C17H30 XFZBIINLEPBMDY-NERFDCTISA-N CCCCC\C=C/C\C=C/CCCCCC=C InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,12,14-15,17H,1,4-11,13,16H2,2H3/b14-12-,17-15- (8Z,11Z)-heptadeca-1,8,11-triene 234.42 5352709 BXGC0003143 (Z,Z)-1,3,11-Tridecatriene-5,7,9-triyne C13H10 KAGUESUDHDXNCN-PEPZGXQESA-N C\C=C/C#CC#CC#C\C=C/C=C InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4-,7-5- (3Z,11Z)-trideca-1,3,11-trien-5,7,9-triyne 166.22 5352708 BXGC0003144 (Z,Z,Z)-1,8,11,14-Heptadecatetraene C17H28 JXRNMQDTJAQLAQ-UTZXOHNXSA-N CC\C=C/C\C=C/C\C=C/CCCCCC=C InChI=1S/C17H28/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,6,8,12,14-15,17H,1,4-5,7,9-11,13,16H2,2H3/b8-6-,14-12-,17-15- (8Z,11Z,14Z)-heptadeca-1,8,11,14-tetraene 232.4 5352710 BXGC0003145 1-Hexadecene C16H32 GQEZCXVZFLOKMC-UHFFFAOYSA-N CCCCCCCCCCCCCCC=C InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3H,1,4-16H2,2H3 hexadec-1-ene 224.43 12395 CHEMBL3182381 BXGC0003146 2-Hydroxyarctiin C27H34O12 LWYAMIUSVGPFKS-QXWATFLLSA-N COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16?,21-,22-,23+,24-,25-,27?/m1/s1 4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one 550.55 BXGC0003147 3E,11E-Trideca-1,3,11-triene-5,7,9-triyne C13H10 KAGUESUDHDXNCN-YDFGWWAZSA-N C\C=C\C#CC#CC#C\C=C\C=C InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5+ (3E,11E)-trideca-1,3,11-trien-5,7,9-triyne 166.22 5322028 BXGC0003148 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne C13H12 ASVIELUINMCNMW-FSNIPRKGSA-N C\C=C\C#CC#C\C=C\C=C\C=C InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4+,7-5+,11-9+ (3E,5E,11E)-trideca-1,3,5,11-tetraen-7,9-diyne 168.23 5352698 BXGC0003149 3E,5Z,11E-Trideca-1,3,5,11-tetraene-7,9-diyne C13H12 ASVIELUINMCNMW-HZBLWPETSA-N C\C=C\C#CC#C\C=C/C=C/C=C InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4+,7-5+,11-9- (3E,5Z,11E)-trideca-1,3,5,11-tetraen-7,9-diyne 168.23 5352702 BXGC0003150 3E-Trideca-1,3-diene-5,7,9,11-tetrayne C13H8 PXQLZFYDZKYLPY-FNORWQNLSA-N CC#CC#CC#CC#C\C=C\C=C InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7H,1H2,2H3/b7-5+ (3E)-trideca-1,3-dien-5,7,9,11-tetrayne 164.2 5352699 BXGC0003151 3Z,11E-Trideca-1,3,11-triene-5,7,9-triyne C13H10 KAGUESUDHDXNCN-GUBXDBFYSA-N C\C=C\C#CC#CC#C\C=C/C=C InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4+,7-5- (3Z,11E)-trideca-1,3,11-trien-5,7,9-triyne 166.22 5352706 BXGC0003152 Cyclosativene C15H24 XBWACJDEQIZTPR-CFIZJCQXSA-N CC(C)[C@H]1CC[C@]2(C)[C@H]3C[C@@H]4[C@H](C13)[C@]24C InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3/t9-,10+,11-,12?,13-,14+,15-/m1/s1 (1R,2R,3S,4R,6S,8R)-1,2-dimethyl-8-(propan-2-yl)tetracyclo[4.4.0.02,?.03,?]decane 204.35 BXGC0003153 Deca-4,6-diyn-1-ol C10H14O HVQWHMMQKIPWDD-UHFFFAOYSA-N CCCC#CC#CCCCO InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-3,8-10H2,1H3 deca-4,6-diyn-1-ol 150.22 24740615 BXGC0003154 Ethyl benzene C8H10 YNQLUTRBYVCPMQ-UHFFFAOYSA-N CCC1=CC=CC=C1 InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 ethylbenzene 106.17 7500 PYJ CHEMBL371561 BXGC0003155 Tetradecene C14H28 HFDVRLIODXPAHB-UHFFFAOYSA-N CCCCCCCCCCCCC=C InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3 tetradec-1-ene 196.37 14260 CHEMBL1892257 BXGC0003156 1-p-Menthene-6-ol C10H18O FZXLDENMTYEVAD-UHFFFAOYSA-N CC(C)C1CC=C(C)C(O)C1 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9-11H,5-6H2,1-3H3 2-methyl-5-(propan-2-yl)cyclohex-2-en-1-ol 154.25 534485 BXGC0003157 1-p-Menthene-8,9-diol C10H18O2 ZJALAEQNHJQSTN-UHFFFAOYSA-N CC1=CCC(CC1)C(C)(O)CO InChI=1S/C10H18O2/c1-8-3-5-9(6-4-8)10(2,12)7-11/h3,9,11-12H,4-7H2,1-2H3 2-(4-methylcyclohex-3-en-1-yl)propane-1,2-diol 170.25 93024 BXGC0003158 2,8-p-Menthadien-6-ol C10H16O BLPCSYONXDRXMD-UHFFFAOYSA-N CC1C=CC(CC1O)C(C)=C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-5,8-11H,1,6H2,2-3H3 2-methyl-5-(prop-1-en-2-yl)cyclohex-3-en-1-ol 152.23 71353159 BXGC0003159 8-cis-Menthene C10H18 WPMKLOWQWIDOJN-AOOOYVTPSA-N C[C@H]1CC[C@H](CC1)C(C)=C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h9-10H,1,4-7H2,2-3H3/t9-,10+ (1s,4s)-1-methyl-4-(prop-1-en-2-yl)cyclohexane 138.25 BXGC0003160 8-p-Menthene-7-al C10H16O AOVAKEPXEOVCEW-UHFFFAOYSA-N CC(=C)C1CCC(CC1)C=O InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h7,9-10H,1,3-6H2,2H3 4-(prop-1-en-2-yl)cyclohexane-1-carbaldehyde 152.23 527108 BXGC0003161 beta-Fenchene C10H16 NJZUUYADLXBQPA-UHFFFAOYSA-N CC1(C)CC2CC1CC2=C InChI=1S/C10H16/c1-7-4-9-5-8(7)6-10(9,2)3/h8-9H,1,4-6H2,2-3H3 2,2-dimethyl-5-methylidenebicyclo[2.2.1]heptane 136.23 101717 BXGC0003162 cis-2-Carveol C10H16O BAVONGHXFVOKBV-NXEZZACHSA-N CC(=C)[C@@H]1CC=C(C)[C@H](O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1 (1R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol 152.23 330573 BXGC0003163 D-Perillaldehyde C10H14O RUMOYJJNUMEFDD-JTQLQIEISA-N [H][C@]1(CCC(C=O)=CC1)C(C)=C InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m0/s1 (4R)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde 150.22 1548901 BXGC0003164 gamma-Elemene C15H24 BQSLMQNYHVFRDT-LSDHHAIUSA-N CC(C)=C1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m0/s1 (1S,2S)-1-ethenyl-1-methyl-2-(prop-1-en-2-yl)-4-(propan-2-ylidene)cyclohexane 204.36 6432312 BXGC0003165 Hexa-2,4-dien-1-al C6H10O MEIRRNXMZYDVDW-UHFFFAOYSA-N CC=CC=CCO InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3 hexa-2,4-dien-1-ol 98.14 8104 BXGC0003166 Hexadecenic acid C16H30O2 ZVRMGCSSSYZGSM-CCEZHUSRSA-N CCCCCCCCCCCCC\C=C\C(O)=O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+ (2E)-hexadec-2-enoic acid 254.41 5282743 CHEMBL4285532 BXGC0003167 Methyl-3,7-dimethyl-2,6-octadienoate C11H18O2 ACOBBFVLNKYODD-CSKARUKUSA-N COC(=O)\C=C(/C)CCC=C(C)C InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+ methyl (2E)-3,7-dimethylocta-2,6-dienoate 182.26 5365910 BXGC0003168 Neodihydrocarveol C10H18O KRCZYMFUWVJCLI-BBBLOLIVSA-N C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 (1S,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 443164 BXGC0003169 Neoisodihydrocarveol C10H18O KRCZYMFUWVJCLI-IVZWLZJFSA-N C[C@H]1CC[C@H](C[C@H]1O)C(C)=C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 (1R,2S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 443166 BXGC0003170 Quercetin 3-O-caffeyl-glucoside C30H26O15 IHBVMUCQCZEAPW-PFNFWJRHSA-N O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C(O)=C2)O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+/t21-,24-,26+,27-,30+/m1/s1 [(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 626.52 10031891 CHEMBL451072 BXGC0003171 trans-Caryophyllene oxide C15H24O NVEQFIOZRFFVFW-UHFFFAOYSA-N CC12CCC3C(CC3(C)C)C(=C)CCC1O2 InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3 4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0?,?]dodecane 220.35 14350 BXGC0003172 2-Methylbutylbutyrate C9H18O2 MBZKQDXXFMITAC-UHFFFAOYSA-N CCCC(=O)OCC(C)CC InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3 2-methylbutyl butanoate 158.24 162627 BXGC0003173 3-Methylbutyl angelate C10H18O2 ZARFDQHJMNVNLE-UITAMQMPSA-N [H]\C(C)=C(/C)C(=O)OCCC(C)C InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5- 3-methylbutyl (2Z)-2-methylbut-2-enoate 170.25 5366155 BXGC0003174 3-Methylidene-4-oxopentyl angelate C11H16O3 BYOAHAKIXHJNTC-YVMONPNESA-N C\C=C(\C)C(=O)OCCC(=C)C(C)=O InChI=1S/C11H16O3/c1-5-8(2)11(13)14-7-6-9(3)10(4)12/h5H,3,6-7H2,1-2,4H3/b8-5- 3-methylidene-4-oxopentyl (2Z)-2-methylbut-2-enoate 196.24 BXGC0003175 3-Methylpentyl angelate C11H20O2 UKYIGGARIIFOAB-POHAHGRESA-N [H]\C(C)=C(/C)C(=O)OCCC(C)CC InChI=1S/C11H20O2/c1-5-9(3)7-8-13-11(12)10(4)6-2/h6,9H,5,7-8H2,1-4H3/b10-6- 3-methylpentyl (2Z)-2-methylbut-2-enoate 184.28 6437020 BXGC0003176 3-Propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one C34H52O5 OTNYCNDIGKWKTO-RCXJYNBZSA-N CCCC1=CC=C(OC1=O)C(C)C(O)C(\C)=C\C\C=C(/C)C\C(C)=C\C(\C)=C\CC(O)C(C)C(O)C(\C)=C\C InChI=1S/C34H52O5/c1-10-13-29-17-19-31(39-34(29)38)28(9)33(37)26(7)15-12-14-22(3)20-24(5)21-23(4)16-18-30(35)27(8)32(36)25(6)11-2/h11,14-17,19,21,27-28,30,32-33,35-37H,10,12-13,18,20H2,1-9H3/b22-14+,23-16+,24-21+,25-11+,26-15+ 3-propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-2H-pyran-2-one 540.77 5468405 CHEMBL1976243 BXGC0003177 Anthemol C10H16O HBKLKBUNCSHWKO-UHFFFAOYSA-N CC(C)C1=CC=C(CO)CC1 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,8,11H,4,6-7H2,1-2H3 [4-(propan-2-yl)cyclohexa-1,3-dien-1-yl]methanol 152.23 556567 BXGC0003178 Apigenin 7-glucoside-(2'',3'')-diacetate C25H24O12 RLRNEHZJFFGOEN-PRDVQWLOSA-N CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1OC(C)=O InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1 (2S,3R,4S,5R,6R)-4-(acetyloxy)-5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate 516.45 21721973 BXGC0003179 Azulene C10H8 CUFNKYGDVFVPHO-UHFFFAOYSA-N C1=CC2=CC=CC=CC2=C1 InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H azulene 128.17 9231 CHEMBL3272628 BXGC0003180 beta-Copaene C15H24 UPVZPMJSRSWJHQ-XIQJJJERSA-N [H][C@@]12C3C(=C)CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1 (1S,6S,7S,8S)-1-methyl-3-methylidene-8-(propan-2-yl)tricyclo[4.4.0.02,?]decane 204.35 57339298 BXGC0003181 beta-Cubebene C15H24 FSRZGYRCMPZNJF-KHMAMNHCSA-N CC(C)[C@@H]1CC[C@@H](C)[C@@]23CCC(=C)[C@@H]2[C@@H]13 InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1 (1R,5S,6R,7S,10R)-10-methyl-4-methylidene-7-(propan-2-yl)tricyclo[4.4.0.01,?]decane 204.35 93081 BXGC0003182 Butyl angelate C9H16O2 RBGFLIOXJWFKKX-VMPITWQZSA-N CCCCOC(=O)C(\C)=C\C InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5+ butyl (2E)-2-methylbut-2-enoate 156.22 5352450 BXGC0003183 Cyclododecane C12H24 DDTBPAQBQHZRDW-UHFFFAOYSA-N C1CCCCCCCCCCC1 InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2 cyclododecane 168.32 9268 CHEMBL3185808 BXGC0003184 D-3-Methyl pentanol C6H14O IWTBVKIGCDZRPL-UHFFFAOYSA-N CCC(C)CCO InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3 3-methylpentan-1-ol 102.17 11508 BXGC0003185 4-Deoxy-2,3-dihydromycosinol C13H12O2 WTRXKCNFPMTAJV-UHFFFAOYSA-N CC#CC#CC=C1OC2(CCCO2)C=C1 InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3 2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene 200.23 103031 BXGC0003186 Isobutyl-2-methylbutyrate C9H18O2 NWZQCEQAPBRMFX-UHFFFAOYSA-N CCC(C)C(=O)OCC(C)C InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3 2-methylpropyl 2-methylbutanoate 158.24 102820 BXGC0003187 Methacrylic acid C4H6O2 CERQOIWHTDAKMF-UHFFFAOYSA-N CC(=C)C(O)=O InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6) 2-methylprop-2-enoic acid 86.09 4093 CHEMBL1213531 BXGC0003188 Pinene C10H16 GRWFGVWFFZKLTI-UHFFFAOYSA-N CC1=CCC2CC1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene 136.24 6654 CHEMBL442565 BXGC0003189 Polyacetylene C2H2 HSFWRNGVRCDJHI-UHFFFAOYSA-N C#C InChI=1S/C2H2/c1-2/h1-2H acetylene 26.04 6326 C2H CHEMBL116336 BXGC0003190 Propyl angelate C8H14O2 RZWMDOQSXWAAMC-ALCCZGGFSA-N CCCOC(=O)C(\C)=C/C InChI=1S/C8H14O2/c1-4-6-10-8(9)7(3)5-2/h5H,4,6H2,1-3H3/b7-5- propyl (2Z)-2-methylbut-2-enoate 142.2 6437044 BXGC0003191 19-Monoacetyl cincassiol A C21H30O8 ZXLMNZQAJGKQBN-HGNCCJQZSA-N CC(COC(C)=O)C1=C[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)OC22[C@H](O)[C@@H](C)CCC12O InChI=1S/C21H30O8/c1-11-5-6-18(25)17(4)9-15(23)29-21(18,16(11)24)20(27)8-14(7-19(17,20)26)12(2)10-28-13(3)22/h8,11-12,16,24-27H,5-7,9-10H2,1-4H3/t11-,12?,16+,17-,18?,19+,20+,21?/m0/s1 2-[(2R,6R,7R,11S,12R)-2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,?.02,?]pentadec-3-en-4-yl]propyl acetate 410.46 BXGC0003192 3,5,7-Trimethylepicatechin C18H20O6 GZARPSIXRIMXRD-QZTJIDSGSA-N CO[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(OC)C=C2OC InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-17(23-3)18(24-16(12)8-11)10-4-5-13(19)14(20)6-10/h4-8,17-20H,9H2,1-3H3/t17-,18-/m1/s1 4-[(2R,3R)-3,5,7-trimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,2-diol 332.35 68795442 BXGC0003193 Aldehydes CH2O WSFSSNUMVMOOMR-UHFFFAOYSA-N C=O InChI=1S/CH2O/c1-2/h1H2 formaldehyde 30.03 712 DB03843 FOR CHEMBL1255 BXGC0003194 Ethyl guaiacol C9H12O2 OMONCKYJLBVWOQ-UHFFFAOYSA-N CCOC1=CC=CC=C1OC InChI=1S/C9H12O2/c1-3-11-9-7-5-4-6-8(9)10-2/h4-7H,3H2,1-2H3 1-ethoxy-2-methoxybenzene 152.19 87170 CHEMBL2252472 BXGC0003195 Ketones C12H24O DCKZDPOUHNXIBI-UHFFFAOYSA-N CC(C)CCCC(=O)CCC(C)C InChI=1S/C12H24O/c1-10(2)6-5-7-12(13)9-8-11(3)4/h10-11H,5-9H2,1-4H3 2,9-dimethyldecan-5-one 184.32 110392 BXGC0003196 Aripiprazole C23H27Cl2N3O2 CEUORZQYGODEFX-UHFFFAOYSA-N ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one 448.39 60795 DB01238 9SC 50130293 CHEMBL1112 BXGC0003197 Salicyaldehyde C13H12N2O AWSLIWUMMSIZFW-ZHACJKMWSA-N O=C1C=CC=C\C1=C/NNC1=CC=CC=C1 InChI=1S/C13H12N2O/c16-13-9-5-4-6-11(13)10-14-15-12-7-2-1-3-8-12/h1-10,14-15H/b11-10+ (6E)-6-[(2-phenylhydrazin-1-yl)methylidene]cyclohexa-2,4-dien-1-one 212.25 BXGC0003198 trans-2-Methoxycinnamaldehyde C10H10O2 KKVZAVRSVHUSPL-GQCTYLIASA-N COC1=CC=CC=C1\C=C\C=O InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+ (2E)-3-(2-methoxyphenyl)prop-2-enal 162.19 641298 50240642 CHEMBL83159 BXGC0003199 trans-2-Methoxycinnamic acid C10H10O3 FEGVSPGUHMGGBO-VOTSOKGWSA-N [H]\C(=C(\[H])C1=CC=CC=C1OC)C(O)=O InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+ (2E)-3-(2-methoxyphenyl)prop-2-enoic acid 178.18 734154 CHEMBL95203 BXGC0003200 (Z)-Ocimenol C10H18O IJFKZRMIRAVXRK-CLFYSBASSA-N [H]OC(C)(C)CC\C=C(\C)C=C InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3/b9-7- (5Z)-2,6-dimethylocta-5,7-dien-2-ol 154.25 13547825 BXGC0003201 (Z,E)-alpha-Farnesene C15H24 CXENHBSYCFFKJS-OXYODPPFSA-N CC(C)=CCC\C(C)=C\C\C=C(\C)C=C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+ (3Z,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene 204.35 5362889 BXGC0003202 Dihydrofumigatin C8H10O4 FBRSHCVRTNPNES-UHFFFAOYSA-N COC1=C(O)C(O)=C(C)C=C1O InChI=1S/C8H10O4/c1-4-3-5(9)8(12-2)7(11)6(4)10/h3,9-11H,1-2H3 3-methoxy-6-methylbenzene-1,2,4-triol 170.16 25244596 BXGC0003203 Proanthocyanidins C31H28O12 JPFCOVZKLAXXOE-XBNSMERZSA-N [H][C@@]1(O)CC2=C(OC1([H])C1=CC(O)=C(OC)C(O)=C1)C(=C(O)C=C2O)[C@@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC=C(O)C=C2)[C@]1([H])O InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28?,29-/m1/s1 (2R,3R,4R)-4-[(3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 592.55 108065 BXGC0003204 Sesquiterpenes C15H18O3 XJHDMGJURBVLLE-FMBSFYNOSA-N C[C@@H]1[C@@H]2CC[C@]3(C)C=CC(=O)C(C)=C3[C@@H]2OC1=O InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13-,15-/m1/s1 (3R,3aS,5aR,9bR)-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione 246.3 667450 BXGC0003205 (+)-Valine C5H11NO2 KZSNJWFQEVHDMF-BYPYZUCNSA-N CC(C)[C@H](N)C(O)=O InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 (2S)-2-amino-3-methylbutanoic acid 117.15 6287 DB00161 VAL CHEMBL43068 BXGC0003206 24beta-Ethyl-25(27)-dehydrolathosterol C29H48O CMQUSRGUOMCHOZ-UAIIRZNTSA-N [H][C@@]12CC=C3C4CCC([C@H](C)CC[C@@H](CC)C(C)=C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3/t20-,21-,22+,23+,25?,26?,27?,28+,29-/m1/s1 (2S,5S,7S,15R)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 BXGC0003207 24beta-Ethyl-25(27)-dehydrolophenol C30H50O GHXNTTGYUBGTRM-LHIVQONASA-N [H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)=C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,20-22,24-28,31H,2,8-10,12-18H2,1,3-7H3/t20-,21+,22+,24-,25+,26?,27?,28+,29-,30+/m1/s1 (2S,5S,6S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 426.72 BXGC0003208 24beta-Ethyllophenol C30H52O IYIFZADLIMVECH-UWKNRZRVSA-N [H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,19-22,24-28,31H,8-10,12-18H2,1-7H3/t20-,21+,22-,24-,25+,26?,27?,28+,29-,30+/m1/s1 (2S,5S,6S,7S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 428.73 BXGC0003209 25(27)-Dehydrochondrillasterol C29H46O IMWBKGMKWXIXEQ-YWVVXJOTSA-N [H][C@@]12CC=C3C4CC[C@H]([C@H](C)\C=C\[C@H](CC)C(C)=C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1 (2S,5S,7S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 410.67 BXGC0003210 25(27)-Dehydroporiferasterol C29H46O ZTJFINKUHDHOSM-SGUOLBJQSA-N CC[C@@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)=C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21+,23+,24?,25?,26?,27?,28+,29-/m1/s1 (2R,5S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 410.67 BXGC0003211 4-Oxo-nonan-1-al C9H16O2 MGOKSQNXXRPCMD-UHFFFAOYSA-N CCCCCC(=O)CCC=O InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h8H,2-7H2,1H3 4-oxononanal 156.22 156288 BXGC0003212 6-Methyl-hept-5-en-2-one C8H14O UHEPJGULSIKKTP-UHFFFAOYSA-N CC(C)=CCCC(C)=O InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 6-methylhept-5-en-2-one 126.2 9862 0VT CHEMBL46340 BXGC0003213 Codisterol C28H46O IBAFJAONJZIYIT-ZRUUVFCLSA-N [H][C@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 398.68 13833114 BXGC0003214 L-(-)-Phenylalanine C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 (2S)-2-amino-3-phenylpropanoic acid 165.19 6140 DB00120 PHE 18073 CHEMBL301523 BXGC0003215 Lupinic acid C10H17NO2 ZYQJGZAVMHNFNY-UHFFFAOYSA-N OC(=O)C1CCCN2CCCCC12 InChI=1S/C10H17NO2/c12-10(13)8-4-3-7-11-6-2-1-5-9(8)11/h8-9H,1-7H2,(H,12,13) octahydro-1H-quinolizine-1-carboxylic acid 183.25 558135 BXGC0003216 Neolycopene C40H56 OAIJSZIZWZSQBC-BYUNHUQQSA-N CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- (6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,24Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene 536.87 10918539 BXGC0003217 O-Acetyl-serine C5H9NO4 VZXPDPZARILFQX-BYPYZUCNSA-N CC(=O)OC[C@H](N)C(O)=O InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 (2S)-3-(acetyloxy)-2-aminopropanoic acid 147.13 99478 DB01837 OAS CHEMBL1234916 BXGC0003218 Foluene C7H8 YXFVVABEGXRONW-UHFFFAOYSA-N CC1=CC=CC=C1 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 toluene 92.14 1140 MBN 50008558 CHEMBL9113 BXGC0003219 Oxypeucedanin hydrate C16H16O6 PEWFWDOPJISUOK-CYBMUJFWSA-N CC(C)(O)[C@H](O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2 InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-7H-furo[3,2-g]chromen-7-one 304.29 17536 50361377 CHEMBL454060 BXGC0003220 Undecane C11H24 RSJKGSCJYJTIGS-UHFFFAOYSA-N CCCCCCCCCCC InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3 undecane 156.31 14257 UND CHEMBL132474 BXGC0003221 Xanthyletin C14H12O3 QOTBQNVNUBKJMS-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C=C1C=CC(=O)OC1=C2 InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3 8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one 228.24 65188 50292575 CHEMBL303846 BXGC0003222 Vitexin 2''-xyloside C26H28O14 BBUDILRMCLBZGM-AOGPCRGDSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)OC2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C26H28O14/c27-7-15-19(33)21(35)25(40-26-22(36)20(34)16(8-28)39-26)24(38-15)18-12(31)5-11(30)17-13(32)6-14(37-23(17)18)9-1-3-10(29)4-2-9/h1-6,15-16,19-22,24-31,33-36H,7-8H2/t15-,16-,19-,20+,21+,22-,24?,25-,26+/m1/s1 8-[(3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 564.49 BXGC0003223 4-(3-Methyl-2-butenoxy)-acetophenone C13H16O2 XOZOYJQWZNNARY-UHFFFAOYSA-N CC(C)=CCOC1=CC=C(C=C1)C(C)=O InChI=1S/C13H16O2/c1-10(2)8-9-15-13-6-4-12(5-7-13)11(3)14/h4-8H,9H2,1-3H3 1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one 204.26 10679712 BXGC0003224 Apigenin 7-(6''-O-alpha-rhamnosyl-beta-glucoside) C27H30O14 FKIYLTVJPDLUDL-PYXJVEIZSA-N C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 578.52 BXGC0003225 beta-Bergamotene C15H24 DGZBGCMPRYFWFF-GRKKQISMSA-N CC(C)=CCCC1(C)[C@H]2C[C@@H]1C(=C)CC2 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15?/m1/s1 (1R,5R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane 204.35 BXGC0003226 Braylin C15H14O4 UOFNVZWWIXXTMZ-UHFFFAOYSA-N COC1=CC2=C(OC(=O)C=C2)C2=C1OC(C)(C)C=C2 InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3 6-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one 258.27 618370 50008737 CHEMBL529210 BXGC0003227 Byakangelicol C17H16O6 ORBITTMJKIGFNH-LLVKDONJSA-N COC1=C2C=COC2=C(OC[C@H]2OC2(C)C)C2=C1C=CC(=O)O2 InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1 9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one 316.31 3055167 50361389 CHEMBL1934196 BXGC0003228 cis-Limonene-1,2-oxide C10H16O CCEFMUBVSUDRLG-KXUCPTDWSA-N CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 (1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane 152.23 6857487 DB02924 BXGC0003229 Citronetin C15H12O5 LSLXUDALHVEMQB-UHFFFAOYSA-N OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1O InChI=1S/C15H12O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-6,13,16-18H,7H2 5,7-dihydroxy-2-(2-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 272.25 179999 CHEMBL4278949 BXGC0003230 Heraclenin C16H14O5 CTJZWFCPUDPLME-NSHDSACASA-N CC1(C)O[C@H]1COC1=C2OC=CC2=CC2=C1OC(=O)C=C2 InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m0/s1 9-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g]chromen-7-one 286.28 17897 BXGC0003231 Isoeriocitrin C27H32O15 OBKKEZLIABHSGY-DOYQYKRZSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 (2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one 596.53 114627 CHEMBL3609603 BXGC0003232 Isolimocitrol 3-beta-D-glucoside C24H26O14 AMJOONKCBORCKA-BFECWXROSA-N COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2O InChI=1S/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17-,24+/m1/s1 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 538.45 5318586 BXGC0003233 Isorhamnetin 3-arabino-glucoside C27H30O16 ZQJYNVLDGVALIX-QVHNXEAWSA-N COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](OC3OC[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)30)23-25(19(34)17-12(31)5-10(29)6-15(17)40-23)43-27-22(37)20(35)24(16(7-28)41-27)42-26-21(36)18(33)13(32)8-39-26/h2-6,13,16,18,20-22,24,26-33,35-37H,7-8H2,1H3/t13-,16+,18-,20+,21+,22+,24+,26?,27-/m0/s1 3-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 610.52 BXGC0003234 Limonoate a-ring-lactone C26H32O9 JQTDUZWQZNXSOU-MSGMIQHVSA-N [H][C@](O)(C1=COC=C1)[C@]1(C)CC[C@]2([H])[C@@]34COC(=O)C[C@]3([H])OC(C)(C)[C@]4([H])CC(=O)[C@@]2(C)[C@]11O[C@]1([H])C(O)=O InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 (1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(R)-(furan-3-yl)(hydroxy)methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.01,13.02,?]heptadecane]-3-carboxylic acid 488.53 46173816 BXGC0003235 Linonin C26H30O8 KBDSLGBFQAGHBE-MSGMIQHVSA-N CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)C1=COC=C1 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 (1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,?.02,1?.01?,1?.01?,2?]docosane-5,12,17-trione 470.52 179651 CHEMBL517449 BXGC0003236 Neobyakangelicol C17H16O6 UBAMGTKSOKGECF-UHFFFAOYSA-N COC1=C2C=COC2=C(OCC(O)C(C)=C)C2=C1C=CC(=O)O2 InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3 9-[(2-hydroxy-3-methylbut-3-en-1-yl)oxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one 316.31 616064 CHEMBL1699927 BXGC0003237 Neohesperidoside C12H22O10 VSRVRBXGIRFARR-OUEGHFHCSA-N [H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1 (2S,3R,4R,5R,6S)-2-methyl-6-{[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 326.3 441426 BXGC0003238 Nomilinic acid 17-O-beta-D-glucoside C34H48O16 MUZNNCNJBAPYJF-UNWTYGGYSA-N [H][C@](CC(O)=O)(OC(C)=O)[C@@]1(C)[C@@]([H])(CC(=O)[C@]2(C)[C@]1([H])CC[C@@](C)([C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=COC=C1)C21O[C@]1([H])C(O)=O)C(C)(C)O InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)/t1 (2S,3'S,4aR,5R,6R,8aR)-5-[(1R)-1-(acetyloxy)-2-carboxyethyl]-2-[(R)-(furan-3-yl)({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-ca 712.74 5748431 BXGC0003239 Obacunone 17-O-beta-D-glucoside C32H42O13 MXZVBPOYCKIXHN-UHFFFAOYSA-N CC1(CCC2C3(C)C=CC(=O)OC(C)(C)C3CC(=O)C2(C)C11OC1C(O)=O)C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1 InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40) 9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-5,5a,6,7,7a,9,10,11,11a,11b-decahydro-3H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid 634.67 BXGC0003240 Quercetin 3,5-diglucoside C27H30O17 YOXWSUCVDVXAMX-DEFKTLOSSA-N OC[C@H]1O[C@@H](OC2=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 626.52 5320836 BXGC0003241 Suberosin C15H16O3 RSZDAYHEZSRVHS-UHFFFAOYSA-N COC1=C(CC=C(C)C)C=C2C=CC(=O)OC2=C1 InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3 7-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one 244.29 68486 50361375 CHEMBL1928409 BXGC0003242 2-Methyl-5-phenylpyridine C12H11N JXNAIOCJWBJGFQ-UHFFFAOYSA-N CC1=CC=C(C=N1)C1=CC=CC=C1 InChI=1S/C12H11N/c1-10-7-8-12(9-13-10)11-5-3-2-4-6-11/h2-9H,1H3 2-methyl-5-phenylpyridine 169.22 76744 BXGC0003243 2-trans-O-Feruloylglucaric acid C16H18O11 JZRAOXRUPYISEN-GLJYKRHASA-N COC1=C(O)C=CC(\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C(O)=O)C(O)=O)=C1 InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/b5-3+/t11-,12-,13-,14+/m0/s1 (2S,3S,4S,5R)-2,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}hexanedioic acid 386.31 BXGC0003244 3-Heptylpyridine C12H19N YQXWJSLWMQLIAC-UHFFFAOYSA-N CCCCCCCC1=CN=CC=C1 InChI=1S/C12H19N/c1-2-3-4-5-6-8-12-9-7-10-13-11-12/h7,9-11H,2-6,8H2,1H3 3-heptylpyridine 177.29 529406 BXGC0003245 3-Methylbut-1-ene C5H10 YHQXBTXEYZIYOV-UHFFFAOYSA-N CC(C)C=C InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3 3-methylbut-1-ene 70.13 11239 BXGC0003246 3-Propylpyridine C8H11N MLAXEZHEGARMPE-UHFFFAOYSA-N CCCC1=CN=CC=C1 InChI=1S/C8H11N/c1-2-4-8-5-3-6-9-7-8/h3,5-7H,2,4H2,1H3 3-propylpyridine 121.18 78405 BXGC0003247 4-(3-Methyl-2-butenoxy)-iso-nitroso-acetophenone C13H15NO3 DIKOBVULVNJCCO-NTEUORMPSA-N CC(C)=CCOC1=CC=C(C=C1)C(=O)\C=N\O InChI=1S/C13H15NO3/c1-10(2)7-8-17-12-5-3-11(4-6-12)13(15)9-14-16/h3-7,9,16H,8H2,1-2H3/b14-9+ (2E)-2-(N-hydroxyimino)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-one 233.26 6443357 CHEMBL4175813 BXGC0003248 5-Acetyl-2-methylpyridine C8H9NO PVRYOKQFLBSILA-UHFFFAOYSA-N CC(=O)C1=CN=C(C)C=C1 InChI=1S/C8H9NO/c1-6-3-4-8(5-9-6)7(2)10/h3-5H,1-2H3 1-(6-methylpyridin-3-yl)ethan-1-one 135.17 95292 BXGC0003249 5-Hexyl-2-methylpyridine C16H22N4 DPOXNTYFLHVMNX-UHFFFAOYSA-N CCCCNC1=NC(NCC2=CC=CC=C2)=NC(C)=C1 InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20) N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine 270.37 659917 36902 CHEMBL530361 BXGC0003250 Citflavanone C17H14N2O2 AHZMUXQJTGRNHT-UHFFFAOYSA-N CC(C)(C1=CC=C(OC#N)C=C1)C1=CC=C(OC#N)C=C1 InChI=1S/C17H14N2O2/c1-17(2,13-3-7-15(8-4-13)20-11-18)14-5-9-16(10-6-14)21-12-19/h3-10H,1-2H3 4-{2-[4-(cyanooxy)phenyl]propan-2-yl}phenyl cyanate 278.31 70872 CHEMBL2005240 BXGC0003251 Galactan C20H36O16 HYRUXGRHTJRKNG-UHFFFAOYSA-N COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC)C(O)C3O)C(O)C2O)C(O)C1O InChI=1S/C20H36O16/c1-30-15-6(3-21)33-19(13(28)9(15)24)36-17-8(5-23)34-20(14(29)11(17)26)35-16-7(4-22)32-18(31-2)12(27)10(16)25/h6-29H,3-5H2,1-2H3 532.49 20758205 BXGC0003252 Glucosan C6H10O5 TWNIBLMWSKIRAT-UHFFFAOYSA-N OC1C2COC(O2)C(O)C1O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2 (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol 162.14 79029 BXGC0003253 Heptulose C7H15O9P QZBAZODTRUGOQS-XUUWZHRGSA-N C[C@]1(OP(O)(O)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1 {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl]oxy}phosphonic acid 274.16 124823 DB04195 H2P BXGC0003254 Isoprene C5H8 RRHGJUQNOFWUDK-UHFFFAOYSA-N CC(=C)C=C InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 2-methylbuta-1,3-diene 68.12 6557 61G CHEMBL1566132 BXGC0003255 Lochnocarpol A C25H28O5 HCNLDGTUMBOHKT-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C(CC=C(C)C)=C1O InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 408.49 3951 68166 CHEMBL1545584 BXGC0003256 Mevalonic acid C6H12O4 KJTLQQUUPVSXIM-ZCFIWIBFSA-N C[C@@](O)(CCO)CC(O)=O InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1 3,5-dihydroxy-3-methylpentanoic acid 148.16 439230 DB03518 CHEMBL1794734 BXGC0003257 N,N-Dimethyl-3-methylaniline C9H13N CWOMTHDOJCARBY-UHFFFAOYSA-N CN(C)C1=CC(C)=CC=C1 InChI=1S/C9H13N/c1-8-5-4-6-9(7-8)10(2)3/h4-7H,1-3H3 N,N,3-trimethylaniline 135.21 8488 BXGC0003258 N,N-Dimethylaniline C8H11N JLTDJTHDQAWBAV-UHFFFAOYSA-N CN(C)C1=CC=CC=C1 InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 N,N-dimethylaniline 121.18 949 CHEMBL371654 BXGC0003259 Nootkatol C15H24O GFNWRKNVTHDNPV-UHFFFAOYSA-N CC1CC(O)C=C2CCC(CC12C)C(C)=C InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3 4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol 220.35 103814 BXGC0003260 Nordentatin C19H20O4 FREXEHTVBRSRGJ-UHFFFAOYSA-N CC(C)(C=C)C1=C(O)C2=C(OC(C)(C)C=C2)C2=C1OC(=O)C=C2 InChI=1S/C19H20O4/c1-6-18(2,3)14-15(21)11-9-10-19(4,5)23-16(11)12-7-8-13(20)22-17(12)14/h6-10,21H,1H2,2-5H3 5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-2H,8H-pyrano[2,3-h]chromen-8-one 312.36 5320206 CHEMBL509649 BXGC0003261 Phytofluene A C40H62 OVSVTCFNLSGAMM-OUOOUFEBSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ (6E,10E,12E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene 542.92 6436722 BXGC0003262 Poncitrin C20H22O4 QBFYQVZGIDUNIY-UHFFFAOYSA-N COC1=C2C=CC(C)(C)OC2=C(C2=C1C=CC(=O)O2)C(C)(C)C=C InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3 5-methoxy-8,8-dimethyl-10-(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one 326.39 342801 CHEMBL552132 BXGC0003263 Sinensiaxanthin C27H38O3 GMQZSQMIENYQEB-JNOJMRGUSA-N C\C(\C=C\CO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+ 6-[(1E,3E,5E,7E,9E,11E,13E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 410.59 13964732 BXGC0003264 Valencic acid C12H14O3 KLZJDQVTNOMAKU-UHFFFAOYSA-N CC(C)=CCOC1=CC=C(C=C1)C(O)=O InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14) 4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid 206.24 267137 CHEMBL376892 BXGC0003265 Vitexin xyloside C26H28O15 JPMTYZSEANLMKJ-UHFFFAOYSA-N OC1OC(OCC2OC(C(O)C(O)C2O)C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C26H28O15/c27-9-3-1-8(2-4-9)13-6-12(30)15-10(28)5-11(29)16(23(15)39-13)24-20(34)18(32)17(31)14(40-24)7-38-26-22(36)19(33)21(35)25(37)41-26/h1-6,14,17-22,24-29,31-37H,7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3,4,5-trihydroxy-6-{[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)-4H-chromen-4-one 580.5 5364006 BXGC0003266 16-O-Methylcafestol C21H30O3 BDVVNPOGDNWUOI-GVOJMRIRSA-N CO[C@]1(CO)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3 InChI=1S/C21H30O3/c1-19-8-6-17-15(7-10-24-17)16(19)5-9-20-11-14(3-4-18(19)20)21(12-20,13-22)23-2/h7,10,14,16,18,22H,3-6,8-9,11-13H2,1-2H3/t14-,16-,18+,19-,20+,21+/m1/s1 [(1S,4S,12S,13R,16R,17R)-17-methoxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.0?,12.0?,?]nonadeca-5(9),6-dien-17-yl]methanol 330.46 68103163 BXGC0003267 2,3,5-Trimethylphenol C9H12O OGRAOKJKVGDSFR-UHFFFAOYSA-N CC1=CC(C)=C(C)C(O)=C1 InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3 2,3,5-trimethylphenol 136.19 12769 CHEMBL3182604 BXGC0003268 2-Ethylphenol C8H10O IXQGCWUGDFDQMF-UHFFFAOYSA-N CCC1=CC=CC=C1O InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3 2-ethylphenol 122.16 6997 JZ1 CHEMBL321029 BXGC0003269 Arabinogalactose C11H20O10 CKIPPJHUIHDREQ-TUJAQXOJSA-N [H][C@]1(O)CO[C@]([H])(O[C@]2([H])[C@@]([H])(O)C([H])(O)O[C@]([H])(CO)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11+/m0/s1 (3R,4S,5S,6R)-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2,3,5-triol 312.27 656512 BXGC0003270 Atractyligenin C19H28O4 YRHWUYVCCPXYMB-UHFFFAOYSA-N CC12CC(O)CC(C1CCC13CC(CCC21)C(=C)C3O)C(O)=O InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23) 7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 320.42 BXGC0003271 Galactomannan C18H32O16 OMDQUFIYNPYJFM-XKDAHURESA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-3-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}oxane-3,4,5-triol 504.44 439336 BXGC0003272 Polyamines C28H54GdN5O20 LGMLJQFQKXPRGA-VPVMAENOSA-K [Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1 gadolinium(3+) ion bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) 2-[bis({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl})amino]acetate 938 55466 BXGC0003273 3-O-Methylkaempferol C16H12O6 VJJZJBUCDWKPLC-UHFFFAOYSA-N COC1=C(OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1 InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-chromen-4-one 300.26 5280862 50240899 CHEMBL165064 BXGC0003274 3-Octenal C8H14O WDWAUVJQFVTKEW-AATRIKPKSA-N CCCC\C=C\CC=O InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h5-6,8H,2-4,7H2,1H3/b6-5+ (3E)-oct-3-enal 126.2 5283325 BXGC0003275 5-Decenal C10H18O FJVGFBFLXXDIAP-AATRIKPKSA-N [H]\C(CCCC)=C(\[H])CCCC=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,10H,2-4,7-9H2,1H3/b6-5+ (5E)-dec-5-enal 154.25 5283347 BXGC0003276 7-Dodecenal C12H22O HTUHYXDEKCWDCI-UHFFFAOYSA-N CCCCC=CCCCCCC=O InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3 dodec-7-enal 182.31 3017459 BXGC0003277 9-Tetradecenal C14H26O ANJAOCICJSRZSR-UHFFFAOYSA-N CCCCC=CCCCCCCCC=O InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,14H,2-4,7-13H2,1H3 tetradec-9-enal 210.36 62072 BXGC0003278 Coriandrinol C35H60O6 NPJICTMALKLTFW-QYDWNGEASA-N [H][C@@](C)(CC[C@@]([H])(CC)C(C)C)C1([H])CC[C@@]2([H])[C@]3([H])CC=C4CC([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24?,25+,26?,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 (2R,3R,4S,5S,6R)-2-{[(1S,2R,10S,11S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 576.86 71628 BXGC0003279 D-Decylaldehyde C12H24O HFJRKMMYBMWEAD-UHFFFAOYSA-N CCCCCCCCCCCC=O InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3 dodecanal 184.32 8194 CHEMBL2228373 BXGC0003280 Ethyl pentadecanoate C17H34O2 PTEYJUIKYIKULL-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)OCC InChI=1S/C17H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-4-2/h3-16H2,1-2H3 ethyl pentadecanoate 270.45 38762 BXGC0003281 Isoscopoletin C10H8O4 SYTYLPHCLSSCOJ-UHFFFAOYSA-N COC1=C(O)C=C2C=CC(=O)OC2=C1 InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 6-hydroxy-7-methoxy-2H-chromen-2-one 192.17 69894 50206008 CHEMBL390320 BXGC0003282 Kaempferol 3-O-alpha-L-(2,3-di-trans-p-coumaroyl-rhamnopyranoside) C39H32O14 HKZIBACORRUGAC-FIFPDCARSA-N C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7+/t20-,33-,36+,38+,39-/m0/s1 (2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-hydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 724.66 6451113 CHEMBL1075910 BXGC0003283 Kaempferol 3-O-alpha-L-(3-trans-p-coumaroyl-rhamnopyranoside) C30H26O12 DAIIZVGCRDFTIV-SRWXCESMSA-N C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O InChI=1S/C30H26O12/c1-14-24(36)28(41-22(35)11-4-15-2-7-17(31)8-3-15)26(38)30(39-14)42-29-25(37)23-20(34)12-19(33)13-21(23)40-27(29)16-5-9-18(32)10-6-16/h2-14,24,26,28,30-34,36,38H,1H3/b11-4+/t14-,24-,26+,28+,30-/m0/s1 (2S,3R,4R,5S,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 578.52 16747731 BXGC0003284 1-Tricosanol C23H48O FPLNRAYTBIFSFW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C23H48O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h24H,2-23H2,1H3 tricosan-1-ol 340.63 18431 BXGC0003285 Catechin 7-xyloside C20H22O10 UQKKDJWFQBNZBJ-MLYGIHNMSA-N O[C@@H]1CO[C@@H](OC2=CC3=C(C[C@H](O)[C@H](O3)C3=CC(O)=C(O)C=C3)C(O)=C2)[C@H](O)[C@H]1O InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1 (2S,3R,4S,5R)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-3,4,5-triol 422.38 73533 BXGC0003286 Quercetin 3-O-glucosyl-galactoside C27H30O17 FDRQPMVGJOQVTL-SNVKUHBJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17+,18-,20+,21+,22-,23-,26-,27+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 626.52 25230796 BXGC0003287 13-cis-Crocin C44H64O24 SEBIKDIMAPSUBY-AJOOKPIUSA-N C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1 bis(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 976.96 129449692 BXGC0003288 Crocose C7H14O7 INYHXAFWZQXELF-FNKGTGPASA-N [H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1 (2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one 210.18 192877 BXGC0003289 Kaempferol 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-6-acetyl-glucopyranoside C29H32O17 VTDOFKYXFWFKCT-ZNHLPFEVSA-N CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C29H32O17/c1-10(31)41-9-17-20(36)23(39)27(46-28-24(40)22(38)19(35)16(8-30)43-28)29(44-17)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28+,29 [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate 652.55 BXGC0003290 Protocrocin C76H116O34 GNMYUWZJQKELSW-LNKLRUIQSA-N C/C(/C=C/C(/C)=C\C(\O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C1=C(C)CC(CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C/C=C(\C)/C=C/C(/C)=C/C(/O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H] InChI=1S/C76H116O34/c1-33(15-17-35(3)19-39(23-43-37(5)21-41(25-75(43,7)8)103-73-65(95)59(89)53(83)47(29-79)107-73)101-71-67(97)61(91)55(85)49(109-71)31-99-69-63(93)57(87)51(81)45(27-77)105-69)13-11-12-14-34(2)16-18-36(4)20-40(24-44-38(6)22-42(26-76(44,9)1 (2S,3R,4S,5S,6R)-2-{[(1Z,3Z,5E,7E,9Z,11E,13E,15E,17Z)-4,7,12,15-tetramethyl-17-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1-(2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-tr 1573.71 BXGC0003291 24-Methyl-25(27)-dehydrocycloartanol C31H52O IXHACUTUTOCSJE-QFTQTLHLSA-N [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(C)C(C)=C)CC[C@H](O)C3(C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21?,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 440.74 71744615 BXGC0003292 24-Methylene-24-dihydroparkeol C31H52O BEEARZYDKRRUMX-LLQJXQHLSA-N CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25?,26?,27+,29-,30-,31+/m1/s1 (2S,5S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 440.74 BXGC0003293 Cucurbitin C5H10N2O2 DWAKXSZUASEUHH-UHFFFAOYSA-N NC1(CCNC1)C(O)=O InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9) 3-aminopyrrolidine-3-carboxylic acid 130.15 415763 BXGC0003294 Melonin C19H26N2 NEDKGJGWOHMJIS-UHFFFAOYSA-N CCC12CCCN3CCC4(CC1)NC1=C(C=CC=C1)C4C23 InChI=1S/C19H26N2/c1-2-18-8-5-12-21-13-11-19(10-9-18)16(17(18)21)14-6-3-4-7-15(14)20-19/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3 15-ethyl-2,11-diazapentacyclo[9.6.2.01,?.03,?.01?,1?]nonadeca-3(8),4,6-triene 282.42 BXGC0003295 Meloside C27H30O15 RQTTXGQDIROLTQ-FASGCTRLSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 594.52 185995 BXGC0003296 1,3-Diaminopropane C3H10N2 XFNJVJPLKCPIBV-UHFFFAOYSA-N NCCCN InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 propane-1,3-diamine 74.12 428 13D CHEMBL174324 BXGC0003297 (24R)-14alpha-Methyl-24-ethyl-5alpha-cholest-9(11)-en-3beta-ol C30H52O NPGVSXYVQBUVAB-AIFFMEJNSA-N [H][C@@]12CCC3C(=CC[C@]4(C)C(CC[C@@]34C)[C@H](C)CC[C@H](CC)C(C)C)[C@@]1(C)CC[C@H](O)C2 InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h15,20-25,27,31H,8-14,16-19H2,1-7H3/t21-,22+,23+,24+,25?,27?,28+,29-,30+/m1/s1 (2S,5S,7S,11S,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,11,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 428.73 BXGC0003298 24epsilon-Ethyl-25(27)-dehydrolophenol C30H50O GHXNTTGYUBGTRM-GNYYIKLASA-N [H][C@@]12CC=C3C4CC[C@H]([C@H](C)CCC(CC)C(C)=C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,20-22,24-28,31H,2,8-10,12-18H2,1,3-7H3/t20-,21+,22?,24-,25+,26?,27?,28+,29-,30+/m1/s1 (2S,5S,6S,7S,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 426.72 BXGC0003299 24epsilon-Ethyl-31-norlanosta-8,25(27)-dien-3beta-ol C31H52O UULZCTIPCNJXAT-QYQVGQQXSA-N [H][C@@]12CCC3=C(CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCC(CC)C(C)=C)[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h21-25,28,32H,2,9-19H2,1,3-8H3/t21-,22+,23?,24-,25+,28+,29+,30-,31+/m1/s1 (2S,5S,6S,7S,11R,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 440.74 101614325 BXGC0003300 24-Ethyl-5alpha-cholesta-7,22-dien-3beta-ol C29H48O JZVFJDZBLUFKCA-AJJHRJHXSA-N CCC(C(C)C)\C=C\[C@@H](C)C1CCC2C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21?,22+,23+,25?,26?,27?,28+,29-/m1/s1 (2S,5S,7S,15R)-14-[(2R,3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 BXGC0003301 24-Ethylcholesta-5-en-7beta-ol C29H50O DYMJMYRIBWWKMH-WCZAINPMSA-N CCC(CC[C@@H](C)C1CCC2C3[C@@H](O)C=C4CCCC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h18-21,23-27,30H,7-17H2,1-6H3/t20-,21?,23?,24?,25?,26+,27?,28+,29-/m1/s1 (2R,9R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-9-ol 414.71 BXGC0003302 24-Methylcholest-7-en-3-beta-ol C28H48O PUGBZUWUTZUUCP-ZNSXVZSYSA-N CC(C)C(C)CC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19?,20-,21?,22+,24?,25?,26?,27+,28-/m1/s1 (2S,5S,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 400.68 BXGC0003303 24-Methylene-24-dihydrolanosterol C31H52O XJLZCPIILZRCPS-ANMPWZFDSA-N [H][C@@]12CCC3=C(CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2(C)C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1 (2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 440.74 9803310 BXGC0003304 7,22-Stigmastadien-3beta-ol C29H48O JZVFJDZBLUFKCA-ZXFZRXMWSA-N CC[C@@H](C(C)C)\C=C\[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22?,23+,25?,26?,27?,28+,29-/m1/s1 (2S,5S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 BXGC0003305 7beta-Stigmasten-3beta-ol C29H50O YSKVBPGQYRAUQO-VLELEXKWSA-N CC[C@H](CC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22?,23+,25?,26?,27?,28+,29-/m1/s1 (2S,5S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 414.71 BXGC0003306 Cucurbitacin A C32H46O9 IHTCCHVMPGDDSL-VAWYXSNFSA-N CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(CO)C(=O)CC12C InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+ (3E)-6-[4,13-dihydroxy-1-(hydroxymethyl)-6,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate 574.7 5903498 BXGC0003307 Lysolecithin C26H52NO7P YAMUFBLWGFFICM-PTGWMXDISA-N CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@]([H])(O)COP([O-])(=O)OCC[N+](C)(C)C InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 (2-{[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium 521.67 16081932 CHEMBL3093102 BXGC0003308 PL C28H46O10 IZFPDEQYDFAJRK-CDKJVOIVSA-N CCC1CC(C)C(O)\C=C\C=C\CC(C)OC(=O)CC(O)C(OC)C1OC1OC(C)CC(O)(C1O)C(C)=O InChI=1S/C28H46O10/c1-7-20-13-16(2)21(30)12-10-8-9-11-17(3)36-23(32)14-22(31)25(35-6)24(20)38-27-26(33)28(34,19(5)29)15-18(4)37-27/h8-10,12,16-18,20-22,24-27,30-31,33-34H,7,11,13-15H2,1-6H3/b9-8+,12-10+ (11E,13E)-6-[(4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one 542.66 5385029 CHEMBL1989727 BXGC0003309 Stellasterol C28H46O QOXPZVASXWSKKU-FPLPWBNLSA-N CC(C)C(C)\C=C/C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7- 14-[(3Z)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 398.66 5358162 BXGC0003310 Apigenin 7-glucuronosyl-glucoside C27H28O16 ADUXEKGZLYFWEG-VQFZQRBBSA-N O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid 608.5 BXGC0003311 Luteolin 7-glucuronylglucoside C27H28O16 YRCCCZBYQQKXBG-NOCQWBJNSA-N O[C@H]1C[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C27H28O16/c28-10-2-1-8(3-11(10)29)15-5-12(30)17-16(42-15)6-13(31)18(20(17)34)24-19(33)14(32)4-9(41-24)7-40-27-23(37)21(35)22(36)25(43-27)26(38)39/h1-3,5-6,9,14,19,21-25,27-29,31-37H,4,7H2,(H,38,39)/t9-,14-,19+,21-,22-,23+,24-,25-,27+/m0/s1 (2S,3S,4S,5R,6R)-6-{[(2S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 608.5 BXGC0003312 p-Isopropylphenol C9H12O YQUQWHNMBPIWGK-UHFFFAOYSA-N CC(C)C1=CC=C(O)C=C1 InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 4-(propan-2-yl)phenol 136.19 7465 H3Z CHEMBL29966 BXGC0003313 p-Mentha-1,3-dien-7-al C10H14O MKVBITWQDIIUMF-UHFFFAOYSA-N CC(C)C1=CC=C(CC1)C=O InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,7-8H,4,6H2,1-2H3 4-(propan-2-yl)cyclohexa-1,3-diene-1-carbaldehyde 150.22 526762 BXGC0003314 p-Mentha-1,4-dien-7-al C10H14O NIBUJHLMVJZODW-UHFFFAOYSA-N CC(C)C1=CCC(C=O)=CC1 InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,6-8H,4-5H2,1-2H3 4-(propan-2-yl)cyclohexa-1,4-diene-1-carbaldehyde 150.22 6429112 BXGC0003315 p-Mentha-3-en-7-ol C10H18O CQRYMYGKLOLNOV-UHFFFAOYSA-N CC(C)C1=CCC(CO)CC1 InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h5,8-9,11H,3-4,6-7H2,1-2H3 [4-(propan-2-yl)cyclohex-3-en-1-yl]methanol 154.25 9855536 BXGC0003316 2,5-Dihydroxybisabola-3,10-diene C15H26O2 FPSDOHYYKFXKFR-CQFAYMELSA-N C[C@@H](CCC=C(C)C)C1C[C@@H](O)C(C)=C[C@H]1O InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11-,13?,14+,15+/m0/s1 (1R,4S)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol 238.37 BXGC0003317 2-Hydroxymethylanthraquinone C15H10O3 JYKHAJGLEVKEAA-UHFFFAOYSA-N OCC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1 InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2 2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione 238.24 87014 CHEMBL21049 BXGC0003318 4-Hydroxybisabola-2,10-dien-9-one C15H24O2 OZDOAMOSJAOPRV-GUTXKFCHSA-N [H][C@@]1(CC[C@@](C)(O)C=C1)[C@@H](C)CC(=O)C=C(C)C InChI=1S/C15H24O2/c1-11(2)9-14(16)10-12(3)13-5-7-15(4,17)8-6-13/h5,7,9,12-13,17H,6,8,10H2,1-4H3/t12-,13+,15-/m0/s1 (6S)-6-[(1R,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one 236.35 14633004 BXGC0003319 5-Hydroxy-4-methoxybisabola-2,10-dien-9-one C16H26O3 XQXANAYBQDKOBU-XRGAULLZSA-N [H][C@@]1(C[C@H](O)[C@@](C)(OC)C=C1)[C@@H](C)CC(=O)C=C(C)C InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3/t12-,13+,15-,16-/m0/s1 (6S)-6-[(1R,4S,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one 266.38 14633008 BXGC0003320 5-Hydroxyprocurcumenol C15H22O3 MBUWIGIPGMJVMN-AEGPPILISA-N [H][C@@]12CC[C@](C)(O)[C@@]1(O)CC(=C(C)C)C(=O)C=C2C InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3/t12-,14-,15+/m0/s1 (3S,3aR,8aS)-3,3a-dihydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one 250.33 14633012 CHEMBL2386512 BXGC0003321 alpha-Curcumene C13H18 HAJCPKILGSUXNO-UHFFFAOYSA-N CC(CCC=C)C1=CC=C(C)C=C1 InChI=1S/C13H18/c1-4-5-6-12(3)13-9-7-11(2)8-10-13/h4,7-10,12H,1,5-6H2,2-3H3 1-(hex-5-en-2-yl)-4-methylbenzene 174.28 BXGC0003322 Bisabola-3,10-dien-2-one C15H24O KNOUERLLBMJGLF-LSLKUGRBSA-N C[C@@H](CCC=C(C)C)C1CCC(C)=CC1=O InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14?/m0/s1 3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one 220.35 60109071 BXGC0003323 Curzerenone C C15H18O2 ZVMJXSJCBLRAPD-ZFWWWQNUSA-N [H][C@]1(C(C)=C)C(=O)C2=C(C[C@]1(C)C=C)OC=C2C InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1 (5R,6R)-6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one 230.31 3081930 BXGC0003324 gamma-Atlantone C15H22O QEAHSEZXAQIWSW-BUHFOSPRSA-N CC(C)=CC(=O)C\C(C)=C1\CCC(C)=CC1 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9H,6-8,10H2,1-4H3/b14-13+ 2-methyl-6-[(1Z)-4-methylcyclohex-3-en-1-ylidene]hept-2-en-4-one 218.33 91698329 BXGC0003325 Germacrene C15H24 GXEGJTGWYVZSNR-SJRHNVSNSA-N CC(C)=C1CC\C(C)=C\CC\C(C)=C\C1 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6+,14-9+ (1E,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene 204.35 5281519 CHEMBL448125 BXGC0003326 Germacrone C15H22O CAULGCQHVOVVRN-SWZPTJTJSA-N CC(C)=C1C\C=C(C)\CC\C=C(C)\CC1=O InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7+ (3E,7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one 218.33 6436348 CHEMBL116810 BXGC0003327 Guaiane C15H28 QAQCPAHQVOKALN-RMEBNNNOSA-N CC(C)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](C)[C@@H]2C1 InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1 (1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)-decahydroazulene 208.38 9548703 BXGC0003328 Tetrahydrocurcumin C21H24O6 LBTVHXHERHESKG-UHFFFAOYSA-N COC1=CC(CCC(=O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione 372.41 124072 50059985 CHEMBL318743 BXGC0003329 Aldobionic acid C12H20O12 YOOPHLDCWPOWDX-QCICJENWSA-N O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3+,4+,5+,6+,7-,8-,9+,11-,12-/m1/s1 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxane-2-carboxylic acid 356.28 70680285 BXGC0003330 Cardiolipin C81H158O17P2 XVTUQDWPJJBEHJ-KZCWQMDCSA-N [H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)7 [(2R)-2,3-bis(octadecanoyloxy)propoxy][3-({[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid 1466.06 449005 DB03429 BXGC0003331 cis-p-Menth-2-en-1-ol C10H18O IZXYHAXVIZHGJV-NXEZZACHSA-N CC(C)[C@H]1CC[C@](C)(O)C=C1 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10-/m1/s1 (1S,4R)-1-methyl-4-(propan-2-yl)cyclohex-2-en-1-ol 154.25 5319367 BXGC0003332 delta-5,7,22-Cholestatrienol C27H42O RQOCXCFLRBRBCS-YWGHNDMRSA-N C(C)(C)C\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,18-19,21,23-25,28H,7,11-17H2,1-5H3/b8-6+/t19-,21+,23?,24?,25?,26+,27-/m1/s1 (2R,5S,15R)-2,15-dimethyl-14-[(2R,3E)-6-methylhept-3-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadeca-7,9-dien-5-ol 382.62 BXGC0003333 Desmosterol C27H44O AVSXSVCZWQODGV-XWPGJHTNSA-N [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC[C@]1(C)[C@H](CC[C@@H]21)C(C)CCC=C(C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19?,21-,22-,23+,24-,25-,26-,27+/m0/s1 (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 384.64 9401 BXGC0003334 N-Heptane C7H16 IMNFDUFMRHMDMM-UHFFFAOYSA-N CCCCCCC InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 heptane 100.2 8900 HP6 CHEMBL134658 BXGC0003335 p-Menth-cis-2-en-1-ol C10H18O IZXYHAXVIZHGJV-UHFFFAOYSA-N CC(C)C1CCC(C)(O)C=C1 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3 1-methyl-4-(propan-2-yl)cyclohex-2-en-1-ol 154.25 526657 BXGC0003336 p-Menthene C10H18 FAMJUFMHYAFYNU-JTQLQIEISA-N CC(C)[C@@H]1CCC(C)=CC1 InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3/t10-/m0/s1 (4R)-1-methyl-4-(propan-2-yl)cyclohex-1-ene 138.25 70954 BXGC0003337 trans-p-Menth-2-en-1-ol C10H18O IZXYHAXVIZHGJV-ZJUUUORDSA-N CC(C)[C@H]1CC[C@@](C)(O)C=C1 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10+/m1/s1 (1R,4R)-1-methyl-4-(propan-2-yl)cyclohex-2-en-1-ol 154.25 122485 BXGC0003338 1-beta-Hydroxyeuscaphic acid C30H48O6 VULLSLYDWNGNKZ-RIXBZXPUSA-N [H][C@]12C3=CCC4[C@@]5(C)[C@H](O)[C@@H](O)[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@]1(CC[C@@H](C)[C@@]2(C)O)C(O)=O InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18?,19?,20+,21-,22-,23-,26-,27-,28+,29-,30+/m1/s1 (1R,2R,4aS,6aS,6bR,10S,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 504.7 BXGC0003339 2alpha,3alpha,19alpha-Trihydroxyurs-12-en-28-oic acid C30H48O5 OXVUXGFZHDKYLS-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34) 1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 488.7 13653335 BXGC0003340 Ceryl palmitate C32H64O2 PXDJXZJSCPSGGI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 hexadecyl hexadecanoate 480.86 10889 CHEMBL2106073 BXGC0003341 Creatine C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N CN(CC(O)=O)C(N)=N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) 2-(N-methylcarbamimidamido)acetic acid 131.13 586 DB00148 CRN 50357229 CHEMBL283800 BXGC0003342 Guanidine CH5N3 ZRALSGWEFCBTJO-UHFFFAOYSA-N NC(N)=N InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4) guanidine 59.07 3520 DB00536 GAI 50420178 CHEMBL821 BXGC0003343 Guanidino acetic acid C3H7N3O2 BPMFZUMJYQTVII-UHFFFAOYSA-N NC(=N)NCC(O)=O InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) 2-carbamimidamidoacetic acid 117.11 763 DB02751 NMG 50021601 CHEMBL281593 BXGC0003344 Guanidino succinic acid C5H7N3O4 VVHOUVWJCQOYGG-UHFFFAOYSA-L NC(=N)NC(CC([O-])=O)C([O-])=O InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-2 2-carbamimidamidobutanedioate 173.13 19361066 BXGC0003345 Leucopelargonidin 3-O-alpha-L-rhamno-beta-D-glucopyranoside C27H34O15 NODFKYJZPMLAJM-PATRHMBYSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(O)C4=C(O)C=C(O)C=C4OC3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H34O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-37H,8H2,1H3/t9-,15+,17-,18+,19?,20+,21-,22+,23+,24?,25?,26+,27-/m0/s1 2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4,5,7-triol 598.55 BXGC0003346 Methylguanidine C2H7N3 CHJJGSNFBQVOTG-UHFFFAOYSA-N CNC(N)=N InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) 1-methylguanidine 73.1 10111 MGX BXGC0003347 Docosenoic acid C22H42O2 ATNNLHXCRAAGJS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC=CC(O)=O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h20-21H,2-19H2,1H3,(H,23,24) docos-2-enoic acid 338.58 3032811 BXGC0003348 Dodecadienoic acid C12H20O2 HQSBWLQFLLMPKC-UHFFFAOYSA-N CCCCCCCC=CC=CC(O)=O InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H,13,14) dodeca-2,4-dienoic acid 196.29 25480 BXGC0003349 Dodecatrienoic acid C12H18O2 QFQUMHBUJBZOBZ-UHFFFAOYSA-N CCCCCC=CC=CC=CC(O)=O InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-11H,2-5H2,1H3,(H,13,14) dodeca-2,4,6-trienoic acid 194.27 54225634 BXGC0003350 Heptadecenoic acid C17H32O2 GEHPRJRWZDWFBJ-UHFFFAOYSA-N CCCCCCCCCCCCCCC=CC(O)=O InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h15-16H,2-14H2,1H3,(H,18,19) heptadec-2-enoic acid 268.44 117769 BXGC0003351 Norvaline C5H11NO2 SNDPXSYFESPGGJ-UHFFFAOYSA-N CCCC(N)C(O)=O InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) 2-aminopentanoic acid 117.15 824 BXGC0003352 Pentadecenoic acid C15H28O2 HOGWBMWOBRRKCD-UHFFFAOYSA-N CCCCCCCCCCCCC=CC(O)=O InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17) pentadec-2-enoic acid 240.39 53887649 BXGC0003353 4,6-Benzylidene-D-glucose C13H16O6 FOLRUCXBTYDAQK-UHFFFAOYSA-N OC1OC2COC(OC2C(O)C1O)C1=CC=CC=C1 InChI=1S/C13H16O6/c14-9-10(15)12(16)18-8-6-17-13(19-11(8)9)7-4-2-1-3-5-7/h1-5,8-16H,6H2 2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-6,7,8-triol 268.26 100089 CHEMBL1986984 BXGC0003354 Sitosterol 3-O-(6'-O-linoleyl-beta-D-glucoside) C53H90O7 LGOFPEZSCRRDEE-FQHKQNPBSA-N CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@]4([H])C5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CCC34)C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C53H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h13-14,16-17,27,37-39,41-46,48-51,55-57H,8-12,15,1 [(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate 839.28 BXGC0003355 Sitosterol 3-O-(6'-O-oleyl-beta-D-glucoside) C53H92O7 MEEONOMPSMYAQO-VIZOWGGHSA-N CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CCC34)C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-3 [(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (9Z)-octadec-9-enoate 841.29 BXGC0003356 Sitosterol 3-O-(6'-O-palmitoyl-beta-D-glucoside) C51H90O7 JCLYMCVRBRHEHI-OEBCYWCUSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37- [(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate 815.26 BXGC0003357 Sitosterol 3-O-(6'-O-stearyl-beta-D-glucoside) C53H94O7 WHXVFRBDLSVIIH-XBNMDIBASA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C53H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3/t3 [(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate 843.31 BXGC0003358 alpha-Taraxasterol C30H50O XWMMEBCFHUKHEX-OBMZSLFJSA-N [H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CCC(=C)[C@@H](C)[C@]21[H] InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25-,27-,28+,29-,30-/m1/s1 (3R,4aR,6aR,6bR,8aR,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-ol 426.72 BXGC0003359 Anthocyanins C15H11O NWKFECICNXDNOQ-UHFFFAOYSA-N C1=CC=C(C=C1)C1=[O+]C2=CC=CC=C2C=C1 InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1 2-phenyl-1?f?-chromen-1-ylium 207.25 145858 BXGC0003360 Apigenin 6-C-arabinosyl-8-C-glucoside C31H36O18 UNUHPRIQUMNECB-AJWCUTEPSA-N OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C(C2O[C@H](CO)[C@@H](O)[C@@H]2O)=C3O)[C@@H](O)[C@@H]1O InChI=1S/C31H36O18/c32-6-13-19(36)24(41)26(43)30(48-13)18-23(40)17(29-25(42)20(37)14(7-33)47-29)22(39)16-11(35)5-12(46-28(16)18)9-1-3-10(4-2-9)45-31-27(44)21(38)15(8-34)49-31/h1-5,13-15,19-21,24-27,29-34,36-44H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26-,2 6-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phenyl)-5,7-dihydroxy-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 696.61 BXGC0003361 Apigenin 6-C-glucosyl-8-C-arabinoside C32H38O19 LXRDQACNDLNSQJ-RCNVSCNCSA-N OC[C@H]1OC([C@@H](O)[C@@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 InChI=1S/C32H38O19/c33-6-13-19(37)24(42)27(45)30(49-13)17-22(40)16-11(36)5-12(48-29(16)18(23(17)41)31-26(44)21(39)14(7-34)50-31)9-1-3-10(4-2-9)47-32-28(46)25(43)20(38)15(8-35)51-32/h1-5,13-15,19-21,24-28,30-35,37-46H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+ 8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 726.63 137333732 BXGC0003362 Cadalene C15H18 VMOJIHDTVZTGDO-UHFFFAOYSA-N CC(C)C1=C2C=C(C)C=CC2=C(C)C=C1 InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3 1,6-dimethyl-4-(propan-2-yl)naphthalene 198.3 10225 BXGC0003363 Calotropenol acetate C32H52O2 OEKBQFGXHADTCO-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1=C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,23-27H,2,10-19H2,1,3-9H3 4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-docosahydropicen-3-yl acetate 468.75 BXGC0003364 Cerebroside C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N [H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@@]([H])(N)CO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol 299.49 5280335 DB03203 SQS 83205 CHEMBL67166 BXGC0003365 Esterase C8H14BrNO2 AXOJRQLKMVSHHZ-UHFFFAOYSA-N Br.COC(=O)C1=CCCN(C)C1 InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrobromide 236.11 9301 CHEMBL449209 BXGC0003366 Glycosides C29H44O12 LPMXVESGRSUGHW-NZMIQZKWSA-N C[C@H]1O[C@@H](O[C@H]2C[C@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@@H]1O InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15+,16+,17-,18-,19+,21-,22-,23-,24-,25+,26-,27-,28 4-[(1S,2R,3S,5S,7R,10R,11R,14S,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl]-2,5-dihydrofuran-2-one 584.65 637579 BXGC0003367 Hydroxycaryophyllene C15H24O2 XLKXIWMHACWINL-UHFFFAOYSA-N CC12CCC3C(CC3(C)CO)C(=C)CCC1O2 InChI=1S/C15H24O2/c1-10-4-5-13-15(3,17-13)7-6-12-11(10)8-14(12,2)9-16/h11-13,16H,1,4-9H2,2-3H3 {4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.0?,?]dodecan-12-yl}methanol 236.35 155791 BXGC0003368 Monoacyl glycerol C4H8O4 LDVVTQMJQSCDMK-UHFFFAOYSA-N OCC(CO)OC=O InChI=1S/C4H8O4/c5-1-4(2-6)8-3-7/h3-6H,1-2H2 1,3-dihydroxypropan-2-yl formate 120.1 17756737 BXGC0003369 N,N-Dimethylanthranilic acid C9H11NO2 DVVXXHVHGGWWPE-UHFFFAOYSA-N CN(C)C1=CC=CC=C1C(O)=O InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12) 2-(dimethylamino)benzoic acid 165.19 69118 CHEMBL3098155 BXGC0003370 Psoberan C23H14O7 IAMQACMBFNNMJC-UHFFFAOYSA-N O=C1OC2=CC3=C(C=CO3)C=C2C=C1.COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C12H8O4.C11H6O3/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9;12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h2-6H,1H3;1-6H 4-methoxy-7H-furo[3,2-g]chromen-7-one; 7H-furo[3,2-g]chromen-7-one 402.35 162699 BXGC0003371 Triacylglycerol C57H110O6 DCXXMTOCNZCJGO-UHFFFAOYSA-N [H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3 1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate 891.48 11146 TGL BXGC0003372 Photoantheole C16H16O2 CAWFCZIEFIQKRV-ONEGZZNKSA-N COC1=CC=C(\C=C\C2=CC=C(OC)C=C2)C=C1 InChI=1S/C16H16O2/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+ 1-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene 240.3 641296 50145702 CHEMBL310102 BXGC0003373 trans-1,8-Terpin C10H20O2 RBNWAMSGVWEHFP-UHFFFAOYSA-N CC(C)(O)C1CCC(C)(O)CC1 InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3 4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol 172.26 6651 CHEMBL1651998 BXGC0003374 1-Dodecene C12H24 CRSBERNSMYQZNG-UHFFFAOYSA-N CCCCCCCCCCC=C InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3 dodec-1-ene 168.32 8183 CHEMBL1872885 BXGC0003375 2,2-Dimethylhexanal C59H74O12 STEBXSCCMKRNFN-NZCDHXEHSA-N CC(=O)CC(=O)\C=C\CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CC(=O)OC1=C(C)C(C)=C2OC(C)(C\C=C\C(=O)CC(=O)\C=C\CC3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)CCC2=C1C InChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39;1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H (5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-y 975.21 9897871 BXGC0003376 3,5,5,Trimethyl-2-hexene C9H18 MXAFMRHRWMAVRM-SOFGYWHQSA-N C\C=C(/C)CC(C)(C)C InChI=1S/C9H18/c1-6-8(2)7-9(3,4)5/h6H,7H2,1-5H3/b8-6+ (2E)-3,5,5-trimethylhex-2-ene 126.24 5365055 BXGC0003377 3-Tetradecene C14H28 QKTFNIWYLYTNIS-FNORWQNLSA-N CCCCCCCCCC\C=C\CC InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h5,7H,3-4,6,8-14H2,1-2H3/b7-5+ (3E)-tetradec-3-ene 196.37 5352802 BXGC0003378 6-(4-O-beta-D-Glucosyl-3-methyl-trans-but-2-enyl-amino)-purine C16H23N5O6 UUPDCCPAOMDMPT-HNVSNYHQSA-N C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNC1=NC=NC2=C1NC=N2 InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(7H-purin-6-yl)amino]but-2-en-1-yl]oxy}oxane-3,4,5-triol 381.38 5461146 BXGC0003379 6-Carboxypterin C7H5N5O3 QABAUCFGPWONOG-UHFFFAOYSA-N NC1=NC2=NC=C(N=C2C(=O)N1)C(O)=O InChI=1S/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13) 2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid 207.15 135403803 HHS CHEMBL566727 BXGC0003380 6-Hydroxymethylpterin C7H7N5O2 XGWIBNWDLMIPNF-UHFFFAOYSA-N NC1=NC2=NC=C(CO)N=C2C(=O)N1 InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14) 2-amino-6-(hydroxymethyl)-3,4-dihydropteridin-4-one 193.16 135415975 DB03197 HHR 50115144 CHEMBL101541 BXGC0003381 7-Octen-4-ol C8H16O MJWKMORBWQZWOT-UHFFFAOYSA-N CCCC(O)CCC=C InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3 oct-7-en-4-ol 128.21 40923 BXGC0003382 Benzyladenine 3-O-beta-D-glucoside C18H21N5O5 KRUUBWXADMDQSI-BWOYXGKQSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C(NCC3=CC=CC=C3)N=CN=C12 InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18-/m1/s1 (2R,3R,4S,5S,6R)-2-[6-(benzylamino)-9H-purin-9-yl]-6-(hydroxymethyl)oxane-3,4,5-triol 387.39 11552796 BXGC0003383 Benzyladenine 7-O-beta-D-glucoside C18H21N5O5 MFMRRPHRZQYKIJ-XPDDWETNSA-N OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1C(NCC1=CC=CC=C1)=NC=N2 InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18?/m1/s1 (3R,4S,5S,6R)-2-[6-(benzylamino)-7H-purin-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol 387.39 BXGC0003384 Phosphatidylethanolamine C43H74NO7P RDLRIZLZWSNORN-FSOAWXQVSA-N [H][C@@](CO\C=C/CCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-3 (2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid 748.02 53480880 BXGC0003385 Coproporphyrin III C36H38N4O8 JWFCYWSMNRLXLX-UJJXFSCMSA-N CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14 3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,?.1?,11.113,1?]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid 654.71 BXGC0003386 Erythroneopterin C9H11N5O4 BMQYVXCPAOLZOK-XINAWCOVSA-N NC1=NC2=C(N=C(C=N2)[C@H](O)[C@H](O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1 2-amino-6-(1,2,3-trihydroxypropyl)-3,4-dihydropteridin-4-one 253.21 135398721 NEU BXGC0003387 Galactopinitol C13H24O11 WFSVEMFCPALUBB-GDYURJOXSA-N CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13-/m1/s1 (1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol 356.32 25201084 BXGC0003388 Glutamyltyrosine C14H18N2O6 YSWHPLCDIMUKFE-QWRGUYRKSA-N N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C14H18N2O6/c15-10(5-6-12(18)19)13(20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)/t10-,11-/m0/s1 (4S)-4-amino-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid 310.31 515717 BXGC0003389 Hypogeic acid C16H30O2 PJHOFUXBXJNUAC-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCC(O)=O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/b10-9+ (7Z)-hexadec-7-enoic acid 254.41 6365142 BXGC0003390 Isocapric acid C10H20O2 OAOABCKPVCUNKO-UHFFFAOYSA-N CC(C)CCCCCCC(O)=O InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12) 8-methylnonanoic acid 172.26 111470 T55 BXGC0003391 Isoflavones C15H10O2 GOMNOOKGLZYEJT-UHFFFAOYSA-N O=C1C(=COC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H 3-phenyl-4H-chromen-4-one 222.24 72304 DB12007 CHEMBL366460 BXGC0003392 Isoxanthopterin C6H5N5O2 GLKCOBIIZKYKFN-UHFFFAOYSA-N NC1=NC(=O)C2=C(N1)NC(=O)C=N2 InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) 2-amino-1,4,7,8-tetrahydropteridine-4,7-dione 179.14 135398700 CHEMBL464251 BXGC0003393 Kaempferol 3-O-beta-D-2-(glucosyl-rutinoside) C33H40O20 VNLOLXSJMINBIS-CFRIXVKNSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,2 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 756.66 21676305 BXGC0003394 Kaempferol 3-O-neohesperidoside C27H30O15 OHOBPOYHROOXEI-JWMUNMLDSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 594.52 5318761 CHEMBL442988 BXGC0003395 Kaempferol 3-O-rhamnosyl-rutinoside C33H40O19 YZCAVCYYHPLAIN-LRSVMORBSA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)32(47-10)51-28-11(2)48-31(27(45)24(28)42)46-9-17-20(38)23(41)26(44)33(50-17)52-30-21(39)18-15(36)7-14(35)8-16(18)49-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20+, 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 740.66 101835637 BXGC0003396 Legumelin C23H22O6 ORDAZKGHSNRHTD-UXHICEINSA-N [H][C@@]12COC3=CC(OC)=C(OC)C=C3[C@]1([H])C(=O)C1=C(O2)C2=C(OC(C)(C)C=C2)C=C1 InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 (1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.0?,?.01?,2?]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one 394.42 107935 CHEMBL393417 BXGC0003397 Lipoxygenase C10H10F3N3 CPXGGWXJNQSFEP-UHFFFAOYSA-N NC1=NN(CC1)C1=CC=CC(=C1)C(F)(F)F InChI=1S/C10H10F3N3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16/h1-3,6H,4-5H2,(H2,14,15) 1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amine 229.2 47795 50000540 CHEMBL274642 BXGC0003398 Lumazine C6H4N4O2 UYEUUXMDVNYCAM-UHFFFAOYSA-N O=C1NC(=O)C2=NC=CNC2=N1 InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) 2,3,4,8-tetrahydropteridine-2,4-dione 164.12 10250 LUZ CHEMBL1234104 BXGC0003399 Neuraminic-acid C9H17NO8 CERZMXAJYMMUDR-YOQZMRDMSA-N N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1 (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid 267.23 513472 BXGC0003400 Nitrogenase C7H19Fe7MoNO7S9 OUNCJAISYHCMSR-UHFFFAOYSA-C [NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Mo].OC(=O)C(O)(CCC([O-])=O)CC([O-])=O InChI=1S/C7H10O7.7Fe.Mo.H2N.9H2S/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;;;;;10*1H2/q;;;;;;;;;-1;;;;;;;;;/p-11 3-carboxy-3-hydroxyhexanedioate heptairon molybdenum azanide nonasulfanide 1004.67 6419734 BXGC0003401 Dihydrozeatin O-beta-D-Glucoside C16H25N5O6 QRZHDHJUYBONQQ-UHFFFAOYSA-N CC(CCNC1=NC=NC2=C1NC=N2)COC1OC(CO)C(O)C(O)C1O InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21) 2-(hydroxymethyl)-6-{2-methyl-4-[(7H-purin-6-yl)amino]butoxy}oxane-3,4,5-triol 383.4 BXGC0003402 Octadeca-2,9-dienoic acid C18H32O2 JUDVSKZBHCGCJO-UHFFFAOYSA-N CCCCCCCCC=CCCCCCC=CC(O)=O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,16-17H,2-8,11-15H2,1H3,(H,19,20) octadeca-2,9-dienoic acid 280.45 53974829 BXGC0003403 Phasin C27H58NO6P MHFRGQHAERHWKZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3 2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate 523.73 1392 50011796 CHEMBL28509 BXGC0003404 Pterin C6H5N5O HNXQXTQTPAJEJL-UHFFFAOYSA-N NC1=NC2=NC=CN=C2C(=O)N1 InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) 2-amino-3,4-dihydropteridin-4-one 163.14 135398660 PE0 50125772 CHEMBL278009 BXGC0003405 Quercetin 3-O-beta-D-2-glucosyl-rutinoside C33H40O21 MNMUPTOJETVJCW-WHBTYZLHSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,2 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 772.66 100913778 BXGC0003406 Sequoyitol C7H14O6 DSCFFEYYQKSRSV-GWJPIIGYSA-N CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+ (1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.18 BXGC0003407 Simiarenol C30H50O XVXPXUMUGATHPD-UHFFFAOYSA-N CC(C)C1CCC2C1(C)CCC1(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC21C InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3 2,5,10,13,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicos-19-en-17-ol 426.72 623604 BXGC0003408 Soyasapogenol B-1 C30H50O3 YOQAQNKGFOLRGT-UXXABWCISA-N [H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)C[C@@]([H])(O)[C@]4(C)CC[C@@]32C)[C@@]1(C)CO InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 (3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diol 458.73 115012 CHEMBL1762007 BXGC0003409 Soyasaponin A-c C67H104O32 ZWQKNJJAVDRYFR-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)C(OC6OCC(O)C(OC7OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C7OC(C)=O)C6O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C67H104O32/c1-26-39(75)41(77)45(81)58(88-26)97-50-42(78)40(76)34(22-68)92-59(50)98-51-44(80)43(79)49(56(84)85)96-60(51)94-38-16-17-64(9)36(65(38,10)25-69)15-18-67(12)37(64)14-13-31-32-21-62(6,7)54(83)55(63(32,8)19-20-66(31,67)11)99-57-46(82)47(33 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydro 1421.52 137796351 BXGC0003410 Soyasaponin A-d C66H102O32 RRJPKEFULKVHRF-UHFFFAOYSA-N CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C66H102O32/c1-26(69)85-24-35-47(88-27(2)70)51(89-28(3)71)52(90-29(4)72)60(92-35)94-46-33(74)23-86-56(45(46)81)98-54-53(82)61(5,6)20-31-30-12-13-37-63(8)16-15-38(64(9,25-68)36(63)14-17-66(37,11)65(30,10)19-18-62(31,54)7)93-59-50(43(79)42(78)48(95- 5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a 1407.5 BXGC0003411 Soyasaponin beta-A C53H82O20 VWKBHQGCNGULAZ-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C53H82O20/c1-23-34(57)27(55)18-33(67-23)69-32-20-48(3,4)19-26-25-10-11-30-50(6)14-13-31(51(7,22-54)29(50)12-15-53(30,9)52(25,8)17-16-49(26,32)5)70-47-43(39(62)38(61)41(71-47)44(64)65)73-46-42(36(59)28(56)21-66-46)72-45-40(63)37(60)35(58)24(2)68-4 5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a, 1039.21 BXGC0003412 Soyasaponin gamma-A C47H72O16 BJSYIEDSMIGNCZ-UHFFFAOYSA-N CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 InChI=1S/C47H72O16/c1-22-32(51)25(49)17-31(59-22)60-30-19-42(2,3)18-24-23-9-10-28-44(5)13-12-29(45(6,21-48)27(44)11-14-47(28,8)46(23,7)16-15-43(24,30)4)61-41-38(35(54)34(53)37(62-41)39(56)57)63-40-36(55)33(52)26(50)20-58-40/h9,24,26-31,33-38,40-41,48,50-5 3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carb 893.07 BXGC0003413 Soyasaponin gamma-G C48H74O17 OJLGASCOGOIOJR-UHFFFAOYSA-N CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 InChI=1S/C48H74O17/c1-22-32(52)25(51)17-31(60-22)62-30-19-43(2,3)18-24-23-9-10-28-45(5)13-12-29(46(6,21-50)27(45)11-14-48(28,8)47(23,7)16-15-44(24,30)4)63-42-39(36(56)35(55)38(64-42)40(58)59)65-41-37(57)34(54)33(53)26(20-49)61-41/h9,24,26-31,33-39,41-42,4 3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-y 923.09 BXGC0003414 Soybean saponin BG C47H74O17 ZNWGBWWXJAYIOM-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C47H74O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-26,28-37,39-41,48-4 5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid 911.08 BXGC0003415 Stigmasta-4-22-dien-3-one C29H46O MKGZDUKUQPPHFM-LPJPOILFSA-N CC[C@@H](C(C)C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 (1S,2R,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 410.67 6442194 CHEMBL3138641 BXGC0003416 Udp-glucose C15H24N2O17P2 HSCJRCZFDFQWRP-JZMIEXBBSA-N OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 [({[(2S,3R,4S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid 566.3 8629 DB01861 UPG 50209659 CHEMBL375951 BXGC0003417 Udp-xylose C14H20N2O16P2 DQQDLYVHOTZLOR-OCIMBMBZSA-L O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)N1C=CC(=O)NC1=O InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 {[(2R,3S,4R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid 534.26 16667349 BXGC0003418 Undylic acid C9H13N2O9P DJJCXFVJDGTHFX-XVFCMESISA-N O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 {[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid 324.18 6030 DB03685 U 50398699 CHEMBL214393 BXGC0003419 Uricase C18H26N5O14P VPXDHZMLJOJKOX-UHFFFAOYSA-N N.OCC1OC(C(O)C1OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O InChI=1S/C18H23N4O14P.H3N/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29;/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30);1H3 {[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid amine 567.4 14228836 BXGC0003420 Uroporphyrin III C40H38N4O16 VZVFNUAIRVUCEW-UJJXFSCMSA-N OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CCC(O)=O)=C3CC(O)=O InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50 3-[9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid 830.75 BXGC0003421 Verbacose C30H52O26 FLUADVWHMHPUCG-UHFFFAOYSA-N OCC1OC(CO)(OC2OC(COC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 828.72 4582575 BXGC0003422 Verbascose C30H52O26 FLUADVWHMHPUCG-SWPIJASHSA-N OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18 (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]ox 828.72 441434 BXGC0003423 Kaurenoic acid thujanol ester C30H46O2 CMRBNBQSOJNLFB-AHPUQKNMSA-N [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(=O)OC1(CCC(C)=CC1)C(C)C InChI=1S/C30H46O2/c1-20(2)30(16-10-21(3)11-17-30)32-26(31)28(6)14-7-13-27(5)24(28)12-15-29-18-22(4)23(19-29)8-9-25(27)29/h10,20,23-25H,4,7-9,11-19H2,1-3,5-6H3/t23-,24+,25+,27-,28-,29-,30?/m1/s1 4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylate 438.69 BXGC0003424 ent-16b-Kauran-16,19-diol C20H34O2 XZESVXVYTBMYCR-WVMNWVHYSA-N [H][C@@]12CC[C@@H]3C[C@]1(C[C@@]3(C)O)CC[C@]1([H])[C@](C)(CO)CCC[C@@]21C InChI=1S/C20H34O2/c1-17(13-21)8-4-9-18(2)15(17)7-10-20-11-14(5-6-16(18)20)19(3,22)12-20/h14-16,21-22H,4-13H2,1-3H3/t14-,15-,16+,17+,18-,19-,20+/m1/s1 (1S,4S,5R,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecan-14-ol 306.48 52916190 BXGC0003425 ent-Kauran-16-beta-ol C20H34O FZSRMADKTOBCNT-HFJXXIIPSA-N [H][C@@]12CC[C@@H]3C[C@]1(C[C@@]3(C)O)CC[C@]1([H])C(C)(C)CCC[C@@]21C InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15-,16+,18-,19-,20+/m1/s1 (1S,4R,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,1?.0?,?]hexadecan-14-ol 290.48 21593607 CHEMBL4213897 BXGC0003426 (-)-Kaur-16-en-19-oic acid C20H30O2 NIKHGUQULKYIGE-OTCXFQBHSA-N [H][C@@]12C[C@]3(CC1=C)CC[C@]1([H])[C@@](C)(CCC[C@@]1(C)[C@]3([H])CC2)C(O)=O InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1 (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 302.46 73062 CHEMBL489140 BXGC0003427 1,2-Anhydrido-4,5-dihydroniveusin A C20H24O7 ZXQIVEHVNKQIIU-SJVMCZOVSA-N C\C=C(/C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12 InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8-/t14-,15-,16+,19?,20?/m1/s1 (1R,2Z,4R,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate 376.4 BXGC0003428 1-Methoxy-4,5-dihydroniveusin A C21H28O8 HLEQIALHIWJEKM-VYSCBQOFSA-N CO[C@H]1C[C@@]2(O)O[C@]1(C)C[C@@H](OC(=O)C(\C)=C\C)[C@@H]1[C@H](OC(=O)C1=C)\C=C2\CO InChI=1S/C21H28O8/c1-6-11(2)18(23)28-15-8-20(4)16(26-5)9-21(25,29-20)13(10-22)7-14-17(15)12(3)19(24)27-14/h6-7,14-17,22,25H,3,8-10H2,1-2,4-5H3/b11-6+,13-7-/t14-,15-,16+,17+,20?,21?/m1/s1 (1R,2Z,4R,8R,9R,11R,12S)-1-hydroxy-2-(hydroxymethyl)-12-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-2-en-9-yl (2E)-2-methylbut-2-enoate 408.44 BXGC0003429 15-Hydroxy-3-dehydrodeoxyfruticin C20H24O7 NEJKUCWBWUMARI-UHFFFAOYSA-N CC=C(C)C(=O)OC1CC(C)(O)C=CC(=O)C(CO)=CC2OC(=O)C(=C)C12 InChI=1S/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3 6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbut-2-enoate 376.41 BXGC0003430 23-Dehydro-beta-sitosterol C29H48O JNYKCGNCXSSXEF-DSURVULISA-N CC\C(C(C)C)=C/C[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,19-20,23-27,30H,7-8,11-18H2,1-6H3/b21-9+/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 (2R,5S,15R)-14-[(2R,4E)-5-ethyl-6-methylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 412.69 91750002 BXGC0003431 23-Dehydrocampestanol C28H48O ICOBDHPNAUQIMP-XYVHAVRISA-N C[C@H](C\C=C(/C)C(C)C)C1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,18,20-26,29H,8-17H2,1-6H3/b19-7+/t20-,21?,22+,23?,24?,25?,26?,27+,28-/m1/s1 (2S,5S,15R)-14-[(2R,4E)-5,6-dimethylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 400.68 BXGC0003432 23-Dehydrocholesterol C27H44O QWRSWWMDQCPOTC-IUYVAJSCSA-N CC(C)\C=C\C[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6-7,9,18-19,21-25,28H,8,10-17H2,1-5H3/b7-6+/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1 (2R,5S,15R)-2,15-dimethyl-14-[(2R,4E)-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 384.64 BXGC0003433 24-Ethyl-24(25)-dehydrolathosterol C29H48O STLJXSQSUAPXFX-INWPVYTPSA-N [H][C@@]12CC=C3C4CCC([C@H](C)CCC(CC)=C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20,22-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,22+,23+,25?,26?,27?,28+,29-/m1/s1 (2S,5S,7S,15R)-14-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 BXGC0003434 24-Ethylcholesterol C29H50O KZJWDPNRJALLNS-SOVASGFASA-N CCC(CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21?,23+,24?,25-,26?,27?,28+,29-/m1/s1 (2R,5S,14R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 414.71 137455362 BXGC0003435 24-Ethyl-trans-22-dehydrocholesterol C29H48O HCXVJBMSMIARIN-ZIPLBMGGSA-N CCC(C(C)C)\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21?,23+,24?,25-,26?,27?,28+,29-/m1/s1 (2R,5S,14R,15R)-14-[(2R,3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 412.69 6857781 BXGC0003436 24-Ethyllathosterol C29H50O YSKVBPGQYRAUQO-YWAGLTETSA-N [H][C@@]12CC=C3C4CCC([C@H](C)CCC(CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21?,22+,23+,25?,26?,27?,28+,29-/m1/s1 (2S,5S,7S,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 414.71 BXGC0003437 24-Methylcholesterol C28H48O SGNBVLSWZMBQTH-YSVGDINXSA-N CC(C)C(C)CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20-,22+,23?,24-,25?,26?,27+,28-/m1/s1 (2R,5S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 400.68 BXGC0003438 24-Methyl-trans-22-dehydrocholesterol C28H46O OILXMJHPFNGGTO-NEOZPDRJSA-N CC(C)C(C)\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20-,22+,23?,24-,25?,26?,27+,28-/m1/s1 (2R,5S,14R,15R)-14-[(2R,3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 398.66 BXGC0003439 (24Z)-Ethylidenelathosterol C29H48O MCWVPSBQQXUCTB-PNOHOJSCSA-N C\C=C(\CC[C@@H](C)C1CCC2C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25?,26?,27?,28+,29-/m1/s1 (2S,5S,7S,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 BXGC0003440 25-Dehydrositostanol C29H50O KLBGJWZOEBVXJL-HRJGVYIJSA-N [H][C@@]12CC[C@H]([C@H](C)CC[C@@H](CC)C(C)=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h20-27,30H,2,7-18H2,1,3-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 (1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 414.71 6321371 BXGC0003441 3-Ethoxyniveusin B C22H30O7 GMQOWRODWOCBTO-YTAZDAFKSA-N [H]C1C[C@@]2(O)O[C@]1(C)C[C@@H](OC(=O)C(\C)=C/C)[C@@H]1[C@@H](OC(=O)C1=C)\C=C2\COCC InChI=1S/C22H30O7/c1-6-13(3)19(23)28-17-11-21(5)8-9-22(25,29-21)15(12-26-7-2)10-16-18(17)14(4)20(24)27-16/h6,10,16-18,25H,4,7-9,11-12H2,1-3,5H3/b13-6-,15-10-/t16-,17+,18-,21-,22-/m0/s1 (1R,2Z,4S,8R,9R,11S)-2-(ethoxymethyl)-1-hydroxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate 406.47 BXGC0003442 3-Ethoxyniveusin A C22H32O8 CQMHDUOGTKOQML-COLTVXQJSA-N CCO[C@@]12C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(\C)=C\C)[C@@H]3[C@@H](CC1CO)OC(=O)C3=C)O2 InChI=1S/C22H32O8/c1-6-12(3)19(25)29-16-9-21(5)17(24)10-22(30-21,27-7-2)14(11-23)8-15-18(16)13(4)20(26)28-15/h6,14-18,23-24H,4,7-11H2,1-3,5H3/b12-6+/t14?,15-,16-,17+,18+,21?,22?/m1/s1 (1R,4R,8S,9R,11R,12S)-1-ethoxy-12-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradecan-9-yl (2E)-2-methylbut-2-enoate 424.48 BXGC0003443 4,5-Dihydro-8,9-dehydrotheaspirone C13H20O2 VPOZXWNCEHPJQK-LLTODGECSA-N C[C@H]1CC(=O)CC(C)(C)C11CC=C(C)O1 InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,9H,6-8H2,1-4H3/t9-,13?/m0/s1 (10S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-2-en-8-one 208.3 BXGC0003444 7,24-Stigmastadien-3beta-ol C29H48O STLJXSQSUAPXFX-BFLVTWMISA-N CCC(CC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)=C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20,22-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,22?,23+,25?,26?,27?,28+,29-/m1/s1 (2S,5S,15R)-14-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 BXGC0003445 Argophyllin A C20H28O7 OFNWVOIJEOVYPP-CFUPXWRKSA-N C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)C(C)(O)C[C@H]2OC(=O)C(=C)[C@H]12 InChI=1S/C20H28O7/c1-6-10(2)17(22)25-13-9-20(5)15(27-20)7-14(21)19(4,24)8-12-16(13)11(3)18(23)26-12/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6-/t12-,13-,14+,15-,16+,19+,20+/m1/s1 (1S,2R,4R,6R,8S,11R)-8,9-dihydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0?,?]tetradecan-2-yl (2Z)-2-methylbut-2-enoate 380.43 BXGC0003446 Calenduladiol C30H50O2 AJBZENLMTKDAEK-SKESNUHASA-N CC(=C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1 (1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosane-4,17-diol 442.72 461835 50019002 CHEMBL462795 BXGC0003447 Campest-7-en-beta-ol C28H46O FFLCKIGPXUHXHP-HLCBHZKQSA-N CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-21,24-26H,7-9,11-17H2,1-6H3/t19-,20-,21?,24?,25?,26?,27+,28-/m1/s1 (2S,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-one 398.66 BXGC0003448 Ciliaric acid C20H30O3 REFPIPGRFRVTDA-UHFFFAOYSA-N CC12CC34CC1C2CC3C1(C)CCCC(C)(C1CC4O)C(O)=O InChI=1S/C20H30O3/c1-17-5-4-6-18(2,16(22)23)13(17)8-15(21)20-9-12-11(7-14(17)20)19(12,3)10-20/h11-15,21H,4-10H2,1-3H3,(H,22,23) 2-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.01,1?.0?,?.012,1?]hexadecane-5-carboxylic acid 318.45 BXGC0003449 delta-Cadinol C15H26O ISOIDIYKQYJGMC-AUXXQLBISA-N [H][C@@]1(CC=C(C)C2([H])CCC(C)(O)CC12[H])C(C)C InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13?,14?,15?/m1/s1 (8R)-2,5-dimethyl-8-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol 222.37 6431456 BXGC0003450 Gibberellins C19H22O6 IXORZMNAPKEEDV-OBDJNFEBSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 346.37 6466 DB07814 GA3 CHEMBL1232952 BXGC0003451 Niveusin B C20H26O7 IWAWQWJSLDZVRM-MROLSIDTSA-N [H]C1C[C@@]2(O)O[C@]1(C)C[C@@H](OC(=O)C(\C)=C/C)[C@@H]1[C@@H](OC(=O)C1=C)\C=C2\CO InChI=1S/C20H26O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5,8,14-16,21,24H,3,6-7,9-10H2,1-2,4H3/b11-5-,13-8-/t14-,15+,16-,19-,20-/m0/s1 (1R,2Z,4S,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate 378.42 BXGC0003452 Pectolinarigenin C17H14O6 GPQLHGCIAUEJQK-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 314.29 5320438 50064896 CHEMBL78010 BXGC0003453 Propiovanillone C10H12O3 FBGXENQFSMMBNY-UHFFFAOYSA-N CCC(=O)C1=CC(OC)=C(O)C=C1 InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)propan-1-one 180.2 15782 CHEMBL452723 BXGC0003454 Hemin C34H32ClFeN4O4 BTIJJDXEELBZFS-HXFTUNQESA-K [Cl-].[Fe+3].CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(C)C(C=C)=C([N-]4)/C=C4\N=C(\C=C\1/[N-]\2)C(C=C)=C4C)/C(C)=C3CCC(O)=O InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3/b25-13-,26-13-,27-14- 3-[5-(2-carboxyethyl)-1-chloro-14,19-diethenyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-9-yl]propanoic 651.94 BXGC0003455 Isorhamnetin 3-beta-D-glucoside C22H22O12 CQLRUIIRRZYHHS-LFXZADKFSA-N COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 478.4 5318645 CHEMBL234316 BXGC0003456 1,4-Benzoquinone C6H4O2 AZQWKYJCGOJGHM-UHFFFAOYSA-N O=C1C=CC(=O)C=C1 InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H cyclohexa-2,5-diene-1,4-dione 108.09 4650 PLQ 22774 CHEMBL8320 BXGC0003457 alpha-Allocryptopine C21H23NO5 HYBRYAPKQCZIAE-UHFFFAOYSA-N COC1=C(OC)C2=C(CC(=O)C3=C(CCN(C)C2)C=C2OCOC2=C3)C=C1 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0?,?.01?,2?]henicosa-1(14),4(9),5,7,15,20-hexaen-2-one 369.41 98570 50130203 CHEMBL520043 BXGC0003458 beta-Glucan (C6H10O5)nC12H22O11 FYGDTMLNYKFZSV-URKRLVJHSA-N C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16+,17+,18+/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 504.4 439262 BXGC0003459 Calmodulin C7H15N3O2 DKPYGQKMNSGPGT-LURJTMIESA-N NCCCC[C@H](NC=O)C(N)=O InChI=1S/C7H15N3O2/c8-4-2-1-3-6(7(9)12)10-5-11/h5-6H,1-4,8H2,(H2,9,12)(H,10,11)/t6-/m0/s1 (2S)-6-amino-2-formamidohexanamide 173.21 25244460 BXGC0003460 Citrinin C13H14O5 JLWQFKMKUKQXMW-FSPLSTOPSA-N C[C@@H]1OC=C2C(=O)C(=C(O)O)C(=O)C(C)=C2[C@H]1C InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,16-17H,1-3H3/t5-,7-/m0/s1 (3S,4R)-7-(dihydroxymethylidene)-3,4,5-trimethyl-4,6,7,8-tetrahydro-3H-2-benzopyran-6,8-dione 250.25 BXGC0003461 Diethylamine C4H11N HPNMFZURTQLUMO-UHFFFAOYSA-N CCNCC InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3 diethylamine 73.14 8021 CHEMBL1189 BXGC0003462 Feruloylquinic acid C17H20O9 MOKUYUICRPXHER-UHFFFAOYSA-N COC1=CC(C=CC(=O)OC(=O)C2(O)CC(O)C(O)C(O)C2)=CC=C1O InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-16(23)17(24)7-11(19)15(22)12(20)8-17/h2-6,11-12,15,18-20,22,24H,7-8H2,1H3 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate 368.34 BXGC0003463 Oryzanol C40H58O4 FODTZLFLDFKIQH-AEUNZGHWSA-N COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)[C@H](CC[C@@]5(C)C3CCC4C2(C)C)C(C)CCC=C(C)C)=C1 InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29-,32?,33?,34+,37-,38 (1S,3R,6S,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 602.89 6450219 BXGC0003464 Satiomem C16H19ClN2O OJFSXZCBGQGRNV-UHFFFAOYSA-N CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3 {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine 290.79 2564 DB00748 81464 CHEMBL864 BXGC0003465 Anisatin C15H20O8 GEVWHIDSUOMVRI-QHRGTXDDSA-N C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3 InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8?,9+,12+,13+,14+,15-/m1/s1 (1'S,2'R,3S,4'R,5'R,7'R,8'R,11'R)-4',5',7',11'-tetrahydroxy-2',7'-dimethyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.01,?]dodecane]-4,10'-dione 328.31 BXGC0003466 Calamene C10H12ClN5O4 MHDPPLULTMGBSI-UHFFFAOYSA-N NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14) 2-(6-amino-8-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 301.69 337175 CHEMBL1333540 BXGC0003467 Longifolene C15H24 PDSNLYSELAIEBU-UHFFFAOYSA-N CC12CCCC(C)(C)C3C(CCC13)C2=C InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3 3,3,7-trimethyl-8-methylidenetricyclo[5.4.0.02,?]undecane 204.36 289151 BXGC0003468 Cyanidin 3-(caffeoyl-sophoroside) 5-glucoside C42H47O24 YZJPIJNLTTVHHD-GXKMNUNHSA-O OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(35(56)31(52)27(13-44)64-42)66-41-37(58)34(55)32(53)28(65-41)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,5 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hyd 935.81 101165271 BXGC0003469 Cyanidin 3-dicaffeoyl-sophoroside 5-glucoside C51H53O27 QROHSXUMSFREKB-RPCOPJSUSA-O OC[C@H]1O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(5 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[ 1097.95 100930184 BXGC0003470 1,2,3-Trimethylbenzene C9H12 FYGHSUNMUKGBRK-UHFFFAOYSA-N CC1=CC=CC(C)=C1C InChI=1S/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3 1,2,3-trimethylbenzene 120.19 10686 CHEMBL1797279 BXGC0003471 1,2,4-Trimethylbenzene C9H12 GWHJZXXIDMPWGX-UHFFFAOYSA-N CC1=CC(C)=C(C)C=C1 InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 1,2,4-trimethylbenzene 120.19 7247 XBZ CHEMBL1797280 BXGC0003472 1,3-Dimethylbenzene C8H10 IVSZLXZYQVIEFR-UHFFFAOYSA-N CC1=CC(C)=CC=C1 InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 1,3-xylene 106.17 7929 50008556 CHEMBL286727 BXGC0003473 1,2-Dimethylbenzene C8H10 CTQNGGLPUBDAKN-UHFFFAOYSA-N CC1=CC=CC=C1C InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 1,2-xylene 106.17 7237 OXE 50008560 CHEMBL45005 BXGC0003474 1,4-Dimethylbenzene C8H10 URLKBWYHVLBVBO-UHFFFAOYSA-N CC1=CC=C(C)C=C1 InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 1,4-xylene 106.17 7809 PXY 50008567 CHEMBL31561 BXGC0003475 2,2-Dimethyldecan-1-ol C12H26O OSJLCOMCKUOKDD-UHFFFAOYSA-N CCCCCCCCC(C)(C)CO InChI=1S/C12H26O/c1-4-5-6-7-8-9-10-12(2,3)11-13/h13H,4-11H2,1-3H3 2,2-dimethyldecan-1-ol 186.34 520069 BXGC0003476 2,6,10-trimethyldodecane C15H32 YFHFHLSMISYUAQ-UHFFFAOYSA-N CCC(C)CCCC(C)CCCC(C)C InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3 2,6,10-trimethyldodecane 212.41 19773 BXGC0003477 2-Acetyl-1-hydroxy-4-methylbenzene C9H10O2 YNPDFBFVMJNGKZ-UHFFFAOYSA-N CC(=O)C1=C(O)C=CC(C)=C1 InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3 1-(2-hydroxy-5-methylphenyl)ethan-1-one 150.17 15068 BXGC0003478 2-Hydroxy-4-methoxybenzaldehyde C8H8O3 WZUODJNEIXSNEU-UHFFFAOYSA-N COC1=CC(O)=C(C=O)C=C1 InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3 2-hydroxy-4-methoxybenzaldehyde 152.15 69600 50139368 CHEMBL350966 BXGC0003479 3-Methyltridecane C14H30 NLHRRMKILFRDGV-UHFFFAOYSA-N CCCCCCCCCCC(C)CC InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3 3-methyltridecane 198.39 110848 BXGC0003480 Behnic acid C22H44O2 UKMSUNONTOPOIO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) docosanoic acid 340.58 8215 CHEMBL1173474 BXGC0003481 Eicosadienoic acid C20H36O2 LNAVIIOBBICBIS-NBRVCOCJSA-N [H]\C(CCCCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])C(O)=O InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)/b17-16+,19-18+ (2E,4E)-icosa-2,4-dienoic acid 308.5 11483665 BXGC0003482 Heptadecadienoic acid C17H30O2 UINYXDFNICMOQJ-UHFFFAOYSA-N CCCCCCCCCCCCC=CC=CC(O)=O InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h13-16H,2-12H2,1H3,(H,18,19) heptadeca-2,4-dienoic acid 266.43 54355075 BXGC0003483 Hexadecadienoic acid C16H28O2 OOJGMLFHAQOYIL-UHFFFAOYSA-N CCCCCCCCCCCC=CC=CC(O)=O InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h12-15H,2-11H2,1H3,(H,17,18) hexadeca-2,4-dienoic acid 252.4 185666 BXGC0003484 Isoborneol acetate C12H20O2 KGEKLUUHTZCSIP-JBLDHEPKSA-N CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1 (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate 196.29 6950273 BXGC0003485 Naphthalen-1-ol C10H8O KJCVRFUGPWSIIH-UHFFFAOYSA-N OC1=C2C=CC=CC2=CC=C1 InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H naphthalen-1-ol 144.17 7005 1NP 23450 CHEMBL122617 BXGC0003486 Pentadecadienoic acid C15H26O2 XXQINHWMBIXTGY-UHFFFAOYSA-N CCCCCCCCCCC=CC=CC(O)=O InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h11-14H,2-10H2,1H3,(H,16,17) pentadeca-2,4-dienoic acid 238.37 54493784 BXGC0003487 Plumbagin C11H8O3 VCMMXZQDRFWYSE-UHFFFAOYSA-N CC1=CC(=O)C2=C(C=CC=C2O)C1=O InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 5-hydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione 188.18 10205 90R 50012070 CHEMBL295316 BXGC0003488 Sakuranin C22H24O10 NEPMMBQHELYZIW-UHFFFAOYSA-N COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3 2-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 448.42 348162 CHEMBL1998622 BXGC0003489 Tetradecenoic acid C14H26O2 IBYFOBGPNPINBU-UHFFFAOYSA-N CCCCCCCCCCCC=CC(O)=O InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16) tetradec-2-enoic acid 226.36 162384 BXGC0003490 delta-5,24-Stigmastadienol C29H48O YYLFLRIUDMIWTD-JUTJDYIZSA-N CCC(CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)=C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 (2R,5S,15R)-14-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 412.69 25201027 BXGC0003491 alpha-Amorphene C15H24 QMAYBMKBYCGXDH-KFWWJZLASA-N CC(C)[C@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1 (1R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene 204.35 12306046 BXGC0003492 alpha-Bourbonene C15H24 FAIMMSRDTUMTQR-UHFFFAOYSA-N CC(C)C1CCC2(C)C3CC=C(C)C3C12 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h5,9,11-14H,6-8H2,1-4H3 3,7-dimethyl-10-(propan-2-yl)tricyclo[5.3.0.02,?]dec-3-ene 204.35 530816 BXGC0003493 Artecanin C15H18O5 KXLUWEYBZBGJRZ-POEOZHCLSA-N C[C@@]12O[C@@H]1[C@@H]1O[C@]11[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]1(C)O InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1 (1R,2R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,1?.0?,?.011,13]pentadecan-7-one 278.3 442175 CHEMBL271164 BXGC0003494 Artemorin C15H20O3 JNHKVMWTQCZYHK-CVZWCJCVSA-N C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)CC1 InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1 (3aS,7R,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one 248.32 5281428 BXGC0003495 cis-alpha-Bisabolene C15H24 YHBUQBJHSRGZNF-AUWJEWJLSA-N CC(C)=CC\C=C(\C)C1CCC(C)=CC1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7- 1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohex-1-ene 204.35 5352653 BXGC0003496 Dihydroparthenolide C15H22O3 CIGIQOGMEIBBRJ-RMKNXTFCSA-N CC1C2C\C(C)=C\CCCC3(C)OC3C2OC1=O InChI=1S/C15H22O3/c1-9-6-4-5-7-15(3)13(18-15)12-11(8-9)10(2)14(16)17-12/h6,10-13H,4-5,7-8H2,1-3H3/b9-6+ (8E)-4,9,12-trimethyl-3,14-dioxatricyclo[9.3.0.02,?]tetradec-8-en-13-one 250.33 5381212 BXGC0003497 Eremanthin C15H18O2 BWRZDLYJNURUHS-XUXIUFHCSA-N CC1=CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]2[C@H]1CCC2=C InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1 (3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-2H,3H,3aH,4H,6aH,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2-one 230.3 100572 CHEMBL451364 BXGC0003498 Kaempferol 3-O-alpha-L-galactoside C21H20O11 JPUKWEQWGBDDQB-FOZFMQHWSA-N OC[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 448.38 51521834 BXGC0003499 Laurenoniolide C17H22O4 ORJVLIMAQARNOU-SYQXSARVSA-N [H]\C1=C(C)/C[C@]2([H])OC(=O)C(=C)[C@@]2([H])[C@]([H])(OC(C)=O)\C([H])=C(C)\CC1 InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15+,16+/m1/s1 (3aR,4R,11aS)-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-4-yl acetate 290.36 5281475 BXGC0003500 N-Decane C10H22 DIOQZVSQGTUSAI-UHFFFAOYSA-N CCCCCCCCCC InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 decane 142.28 15600 D10 CHEMBL134537 BXGC0003501 Parthenolide C15H20O3 KTEXNACQROZXEV-SLXBATTESA-N C\C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1 (1S,2S,4R,7E,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,?]tetradec-7-en-13-one 248.32 6473881 50433441 CHEMBL540445 BXGC0003502 Phenylhydrazine C6H8N2 HKOOXMFOFWEVGF-UHFFFAOYSA-N NNC1=CC=CC=C1 InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2 phenylhydrazine 108.14 7516 PHZ 50444455 CHEMBL456807 BXGC0003503 Quercetin 3-O-alpha-L-galactoside C21H20O12 OVSQVDMCBVZWGM-FOZFMQHWSA-N OC[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 464.38 25079947 BXGC0003504 Reynosin C15H20O3 FKBUODICGDOIGB-UHFFFAOYSA-N CC12CCC3C(OC(=O)C3=C)C1C(=C)CCC2O InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3 6-hydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one 248.32 98958 BXGC0003505 Ridentin B C15H20O4 CXFAEUSGWYVIJU-UHFFFAOYSA-N CC12CCC3C(OC(=O)C3=C)C1C(=C)C(O)CC2O InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3 6,8-dihydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one 264.32 BXGC0003506 Rothin B C15H20O4 CMVJNYSIDKGGLC-UHFFFAOYSA-N CC12CCCC(=C)C1(O)C1OC(=O)C(=C)C1C(O)C2 InChI=1S/C15H20O4/c1-8-5-4-6-14(3)7-10(16)11-9(2)13(17)19-12(11)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3 4,9a-dihydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one 264.32 BXGC0003507 Santamarin C15H20O3 PLSSEPIRACGCBO-PFFFPCNUSA-N CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12 InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1 (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,9aH,9bH-naphtho[1,2-b]furan-2-one 248.32 188297 CHEMBL89311 BXGC0003508 Verlotorin C15H20O4 IXRHWRRLTANMPL-CMDGGOBGSA-N C\C1=C/C2OC(=O)C(=C)C2CCC(=C)C(CC1)OO InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+ 7-hydroperoxy-10-methyl-3,6-dimethylidene-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one 264.32 5358982 BXGC0003509 Viscidulin C C15H20O4 VHMXKQUYGYSNAU-UHFFFAOYSA-N CC1C2C(OC1=O)C1C(CC3OC13C)C(=C)CC2O InChI=1S/C15H20O4/c1-6-4-9(16)11-7(2)14(17)18-13(11)12-8(6)5-10-15(12,3)19-10/h7-13,16H,1,4-5H2,2-3H3 7-hydroxy-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,?.012,1?]tetradecan-4-one 264.32 301777 BXGC0003510 Zaluzanin D C17H20O4 GKMFOEIZCLMZDE-QRJUGERDSA-N CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13+,14-,15-,16-/m0/s1 (3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-8-yl acetate 288.34 637305 BXGC0003511 Kaempferol 3-rutinosyl 7-O-alpha-L-rhamnoside C33H40O19 PEFASEPMJYRQBW-DQNJWZGDSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-, 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 740.66 21676297 CHEMBL3143891 BXGC0003512 Kaempferol 3-rutinosyl 7-O-beta-glucoside C33H40O20 SCEPATPTKMFDSR-QDSFYBSMSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,2 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 756.66 21676298 BXGC0003513 Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl C27H30O15 RYLUXBBORJVNNZ-NSFRTSHWSA-N C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O15/c1-9-24(42-27-22(36)19(33)17(31)15(8-28)41-27)21(35)23(37)26(38-9)39-12-6-13(30)16-14(7-12)40-25(20(34)18(16)32)10-2-4-11(29)5-3-10/h2-7,9,15,17,19,21-24,26-31,33-37H,8H2,1H3/t9-,15+,17+,19-,21-,22+,23+,24-,26-,27-/m0/s1 7-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 594.52 BXGC0003514 Variabilin C25H34O4 ANZOQWIGJHLCBC-CHVWLSOJSA-N C[C@@H](CCC\C(C)=C\CC\C(C)=C\CCC1=COC=C1)\C=C1/OC(O)=C(C)C1=O InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h8,11,14-17,20,27H,5-7,9-10,12-13H2,1-4H3/b18-8+,19-11+,23-16-/t20-/m0/s1 (2Z)-2-[(2S,6E,10E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,10-dien-1-ylidene]-5-hydroxy-4-methyl-2,3-dihydrofuran-3-one 398.54 BXGC0003515 4-Octanone C8H16O YWXLSHOWXZUMSR-UHFFFAOYSA-N CCCCC(=O)CCC InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3 octan-4-one 128.21 11516 BXGC0003516 (-)-alpha-Fenchol C10H18O IAIHUHQCLTYTSF-UHFFFAOYSA-N CC1(C)C2CCC(C)(C2)C1O InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3 1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol 154.25 15406 CHEMBL1907996 BXGC0003517 beta-Chamigrene C15H24 WLNGPDPILFYWKF-UHFFFAOYSA-N CC1=CCC2(CC1)C(=C)CCCC2(C)C InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3 3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene 204.35 29073 BXGC0003518 Cuparene C15H22 SLKPBCXNFNIJSV-HNNXBMFYSA-N CC1=CC=C(C=C1)[C@]1(C)CCCC1(C)C InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1 1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene 202.34 86895 BXGC0003519 Ligusticide C12H14O2 IQVQXVFMNOFTMU-FLIBITNWSA-N [H]\C(CCC)=C1\OC(=O)C2=C1CCC=C2 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- (3Z)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one 190.24 5319022 50441016 CHEMBL481246 BXGC0003520 Pretazettine C18H21NO5 KLJOYDMUWKSYBP-YNBLHMCPSA-N CO[C@H]1C[C@@H]2N(C)C[C@@H]3O[C@@H](O)C4=CC5=C(OCO5)C=C4[C@@]23C=C1 InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1 (1S,11R,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,1?.02,1?.0?,?]icosa-2,4(8),9,19-tetraen-11-ol 331.36 73360 BXGC0003521 Thujopsene C15H24 WXQGPFZDVCRBME-UHFFFAOYSA-N CC1=CCC2(C)CCCC(C)(C)C22CC12 InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3 2,4a,8,8-tetramethyl-1H,4H,4aH,5H,6H,7H,8H,8bH-cyclopropa[e]naphthalene 204.35 97829 BXGC0003522 Validene 4,5-dihydrophthalide C13H16O2 HMAYXYFQOZZPEZ-XFXZXTDPSA-N CCCC\C=C1/OC(=O)C2=C1CCC=C2 InChI=1S/C13H16O2/c1-2-3-4-9-12-10-7-5-6-8-11(10)13(14)15-12/h6,8-9H,2-5,7H2,1H3/b12-9- (3Z)-3-pentylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one 204.26 91719442 BXGC0003523 cis-12-Oxophytodienoic acid C18H28O3 PMTMAFAPLCGXGK-CLTKARDFSA-N [H]\C(CC)=C(/[H])CC1C(CCCCCCCC(O)=O)C=CC1=O InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3- 8-{4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid 292.42 10334541 CHEMBL465602 BXGC0003524 Cyanidin 3-triglucoside C33H41O21 DGZPGMKPAASQNQ-PQFOCHFESA-O OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-8-19-22(40)25(43)28(46)32(53-19)49-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-14(37)4-11(35)5-16(12)50-30(17)10-1-2-13(36)15(38)3-10/h1-6,18-29,31-34,39-47H,7-9H2,(H3-,35,36,37,38)/p+1/t18-,19-,20- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 773.67 101866420 BXGC0003525 Cyclolinopeptide C55H73N9O9S2 GJIDPIIOUZERFG-ONEWMBNISA-N CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-74-5)48(65)59-4 (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22- 1068.35 636981 CHEMBL3785429 BXGC0003526 D-Xylopyranose C5H10O5 SRBFZHDQGSBBOR-IOVATXLUSA-N O[C@@H]1COC(O)[C@H](O)[C@H]1O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 (3R,4S,5R)-oxane-2,3,4,5-tetrol 150.13 135191 16234 CHEMBL502135 BXGC0003527 Heteroside C42H68O13 LEQCLUFJRGKLOA-ASXAQASFSA-N CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26 (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-ic 780.98 482164 BXGC0003528 Lignans C22H22O8 YJGVMLPVUAXIQN-BCVBHCCTSA-N COC1=CC(=CC(OC)=C1OC)[C@H]1[C@H]2C(COC2=O)[C@@H](O)C2=CC3=C(OCO3)C=C12 InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19-,20+/m1/s1 (10R,11S,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,?.011,1?]hexadeca-1,3(7),8-trien-12-one 414.41 443013 BXGC0003529 Mannuronic acid C6H10O7 IAJILQKETJEXLJ-MBMOQRBOSA-N [H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5+/m1/s1 (2S,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid 194.14 81264 BXGC0003530 Oleoresin C181H251NO12 CQNWNTTUNLMXGL-DDDFTYIZSA-N COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1.CC(C)=CCC\C(C)=C\C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O)C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C.C\C(\C=C\C=C(/C)\C=C\C(=O) InChI=1S/3C41H56O2.C40H56O3.C18H27NO3/c2*1-30(18-13-20-32(3)23-25-37-35(6)28-36(42)29-41(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39-34(5)22-15-27-40(39,7)8;1-31(2)16-13-23-36(7)28-38(42)26-24-34(5)21-14-19-32(3)17-11-12-18-33(4)20-15-22-35(6)25 (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylc 2632.93 11980947 BXGC0003531 Pentoses C5H10O5 PYMYPHUHKUWMLA-UHFFFAOYSA-N OCC(O)C(O)C(O)C=O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2 2,3,4,5-tetrahydroxypentanal 150.13 854 BXGC0003532 2-Octene C8H16 ILPBINAXDRFYPL-UHFFFAOYSA-N CCCCCC=CC InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3 oct-2-ene 112.21 8126 BXGC0003533 Carbonate CO3 BVKZGUZCCUSVTD-UHFFFAOYSA-L [O-]C([O-])=O InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2 carbonic acid 60.01 19660 CO3 26987 BXGC0003534 Mangiferol C19H18O11 AEDDIBAIWPIIBD-ZJKJAXBQSA-N [H][C@]1(CO)O[C@@]([H])(C2=C(O)C3=C(OC4=C(C=C(O)C(O)=C4)C3=O)C=C2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1 1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one 422.34 5281647 50248691 CHEMBL464825 BXGC0003535 6-Methoxy-7-methylquercetin C17H14O8 WYKWHSPRHPZRCR-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1OC)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1 InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7-dimethoxy-4H-chromen-4-one 346.29 5317291 BXGC0003536 6-Hydroxyluteolin 7-glucoside C21H20O12 HYPKUHLLPBGDLF-IAAKTDFRSA-N OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 464.38 185766 CHEMBL469621 BXGC0003537 Anthecotulide C15H20O3 WSKLYRKBPFVGEJ-VZUCSPMQSA-N CC(C)=CC(=O)C\C(C)=C\CC1COC(=O)C1=C InChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h5,7,13H,4,6,8-9H2,1-3H3/b11-5+ 4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-3-methylideneoxolan-2-one 248.32 11962174 CHEMBL478602 BXGC0003538 Apigenin 7-(6''-O-acetyl)-glucoside C23H22O11 LYFXRHUNCZZUTQ-DODNOZFWSA-N CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C23H22O11/c1-10(24)31-9-18-20(28)21(29)22(30)23(34-18)32-13-6-14(26)19-15(27)8-16(33-17(19)7-13)11-2-4-12(25)5-3-11/h2-8,18,20-23,25-26,28-30H,9H2,1H3/t18-,20-,21+,22-,23-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate 474.41 21721966 BXGC0003539 Apigenin 7-glucoside-(3'',4'')-diacetate C25H24O12 CMWPZWGBXSNJLC-KUEHFBCJSA-N CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H]1OC(C)=O InChI=1S/C25H24O12/c1-11(27)33-23-20(10-26)37-25(22(32)24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3/t20-,22-,23-,24-,25-/m1/s1 (2R,3R,4R,5R,6S)-3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-2-(hydroxymethyl)oxan-4-yl acetate 516.45 101650818 BXGC0003540 Chamaviolin C14H14O XFHWXYVBANNUFH-UHFFFAOYSA-N CCC1=CC2=C(C=O)C=CC2=C(C)C=C1 InChI=1S/C14H14O/c1-3-11-5-4-10(2)13-7-6-12(9-15)14(13)8-11/h4-9H,3H2,1-2H3 7-ethyl-4-methylazulene-1-carbaldehyde 198.26 155308 BXGC0003541 Chrysosplenetin C19H18O8 NBVTYGIYKCPHQN-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one 374.34 5281608 CHEMBL33256 BXGC0003542 Chrysosplenol C18H16O8 QQBSPLCHDUCBNM-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(O)=C(OC)C=C2O1 InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one 360.31 189065 CHEMBL483031 BXGC0003543 1,2-Humulene epoxide C15H24O QTGAEXCCAPTGLB-PIHCAMFYSA-N C\C1=C/CC(C)(C)\C=C\CC2(C)OC2CC1 InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+ (3E,7E)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene 220.35 5363694 BXGC0003544 Cadina-1,4-diene C15H24 JUQGWBAOQUBVFP-OPFPJEHXSA-N CC(C)C1CC[C@H](C)C2=CCC(C)=CC12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13?,15?/m0/s1 (1S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7-hexahydronaphthalene 204.35 6427091 BXGC0003545 Dehydroabietane C20H30 QUUCYKKMFLJLFS-UHFFFAOYSA-N CC(C)C1=CC=C2C(CCC3C(C)(C)CCCC23C)=C1 InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3 1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene 270.45 86869 BXGC0003546 Eugenyl glucoside C16H22O7 VADSVXSGIFBZLI-IBEHDNSVSA-N [H][C@]1(CO)O[C@@]([H])(OC2=C(OC)C=C(CC=C)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol 326.35 3084296 50379287 CHEMBL463487 BXGC0003547 Neric acid C10H16O2 ZHYZQXUYZJNEHD-CLFYSBASSA-N CC(C)=CCC\C(C)=C/C(O)=O InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7- (2Z)-3,7-dimethylocta-2,6-dienoic acid 168.23 5312583 BXGC0003548 Pulegol C10H18O JGVWYJDASSSGEK-UHFFFAOYSA-N CC1CCC(C(O)C1)=C(C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3 5-methyl-2-(propan-2-ylidene)cyclohexan-1-ol 154.25 92793 BXGC0003549 Rhamnocitrin C16H12O6 MQSZRBPYXNEFHF-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 300.26 5320946 CHEMBL442289 BXGC0003550 trans-Rose oxide C10H18O CZCBTSFUTPZVKJ-UHFFFAOYSA-N CC1CCOC(C1)C=C(C)C InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3 4-methyl-2-(2-methylprop-1-en-1-yl)oxane 154.25 27866 BXGC0003551 (+)-Neomenthyl acetate C12H22O2 XHXUANMFYXWVNG-USWWRNFRSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(C)=O InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12+/m1/s1 (1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate 198.3 75699 BXGC0003552 Bourbonene C15H24 YIRAHEODBQONHI-ZQNQSHIBSA-N [H][C@]12C(=C)CC[C@@]1([H])[C@]1(C)CC[C@@]([H])(C(C)C)[C@]21[H] InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-/m0/s1 (1S,2R,6S,7R,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[5.3.0.02,?]decane 204.36 62566 BXGC0003553 Melissic acid C31H62O2 ONLMUMPTRGEPCH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33) hentriacontanoic acid 466.82 37982 BXGC0003554 Myrtenyl methyl ether C11H18O GMYAZJHVKQKHSD-UHFFFAOYSA-N COCC1=CCC2CC1C2(C)C InChI=1S/C11H18O/c1-11(2)9-5-4-8(7-12-3)10(11)6-9/h4,9-10H,5-7H2,1-3H3 2-(methoxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene 166.26 15775107 BXGC0003555 Piperitone oxide C10H16O2 IAFONZHDZMCORS-UHFFFAOYSA-N CC(C)C1CCC2(C)OC2C1=O InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3 6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one 168.23 92998 BXGC0003556 trans-2-Heptanal C7H12O NDFKTBCGKNOHPJ-AATRIKPKSA-N CCCC\C=C\C=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ (2E)-hept-2-enal 112.17 5283316 CHEMBL454759 BXGC0003557 (+)-1,2-Epoxyneomenthyl acetate C12H20O3 SSOQZEPUQWJEIF-MBYGNEARSA-N CC(C)[C@@H]1CC[C@]2(C)OC2[C@@H]1OC(C)=O InChI=1S/C12H20O3/c1-7(2)9-5-6-12(4)11(15-12)10(9)14-8(3)13/h7,9-11H,5-6H2,1-4H3/t9-,10+,11?,12-/m0/s1 (2R,3S,6S)-6-methyl-3-(propan-2-yl)-7-oxabicyclo[4.1.0]heptan-2-yl acetate 212.29 BXGC0003558 (+)-8-Acetoxycarvone C12H16O3 GEACSAQGZQDKCB-GFCCVEGCSA-N CC(=O)O[C@@]1(CC=C(C)C(=O)C1)C(C)=C InChI=1S/C12H16O3/c1-8(2)12(15-10(4)13)6-5-9(3)11(14)7-12/h5H,1,6-7H2,2-4H3/t12-/m1/s1 (1R)-4-methyl-5-oxo-1-(prop-1-en-2-yl)cyclohex-3-en-1-yl acetate 208.25 BXGC0003559 (+)-Menthyl acetate C12H22O2 XHXUANMFYXWVNG-WCQGTBRESA-N CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(C)=O InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m0/s1 (1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl acetate 198.3 62335 BXGC0003560 (-)-Linalyl acetate C12H20O2 UWKAYLJWKGQEPM-LBPRGKRZSA-N CC(C)=CCC[C@@](C)(OC(C)=O)C=C InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1 (3R)-3,7-dimethylocta-1,6-dien-3-yl acetate 196.29 442474 BXGC0003561 (-)-Piperitenone oxide C10H14O2 AKASWINDKIEEBO-YHMJZVADSA-N CC(C)=C1CC[C@@]2(C)O[C@@H]2C1=O InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10?/m1/s1 (1S,6R)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one 166.22 BXGC0003562 1-p-Menthen-3-one C16H20N4O4 DIJWSVXPJDGEIA-OBGWFSINSA-N CC(C)C1CCC(C)=C\C1=N/NC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O InChI=1S/C16H20N4O4/c1-10(2)13-6-4-11(3)8-15(13)18-17-14-7-5-12(19(21)22)9-16(14)20(23)24/h5,7-10,13,17H,4,6H2,1-3H3/b18-15+ 1-(2,4-dinitrophenyl)-2-[(1Z)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ylidene]hydrazine 332.35 9602598 BXGC0003563 Acacetin 7-glucoside C22H22O10 NLZCOTZRUWYPTP-MIUGBVLSSA-N [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 446.41 5321954 CHEMBL487018 BXGC0003564 Menthofurolactone C10H14O2 APRDSJRFFKMSPY-UHFFFAOYSA-N CC1C(=O)OC2=C1CCC(C)C2 InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6-7H,3-5H2,1-2H3 3,6-dimethyl-2,3,4,5,6,7-hexahydro-1-benzofuran-2-one 166.22 22728845 BXGC0003565 p-Menthan-trans-2,5-diol C10H20O2 TXISQGBRDPUIBI-LGUIWLBCSA-N CC(C)[C@H]1CC(O)[C@H](C)CC1O InChI=1S/C10H20O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-12H,4-5H2,1-3H3/t7-,8-,9?,10?/m1/s1 (2R,5R)-2-methyl-5-(propan-2-yl)cyclohexane-1,4-diol 172.26 BXGC0003566 2-Aminoadipic acid C6H11NO4 OYIFNHCXNCRBQI-UHFFFAOYSA-N NC(CCCC(O)=O)C(O)=O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) 2-aminohexanedioic acid 161.16 469 CHEMBL433238 BXGC0003567 4-Hydroxypiperitone C10H18O2 NCNOFEZLRJLBDH-UHFFFAOYSA-N CC(C)C1CC(O)C(C)CC1=O InChI=1S/C10H18O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h6-9,11H,4-5H2,1-3H3 4-hydroxy-5-methyl-2-(propan-2-yl)cyclohexan-1-one 170.25 525916 BXGC0003568 5-Hydroxycarvone C10H14O2 YNTOEUGPNLOIEP-UHFFFAOYSA-N CC(=C)C1CC=C(C)C(=O)C1O InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4,8,10,12H,1,5H2,2-3H3 6-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one 166.22 66963260 BXGC0003569 beta-Phenethyl alcohol C8H10O WAPNOHKVXSQRPX-UHFFFAOYSA-N CC(O)C1=CC=CC=C1 InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 1-phenylethan-1-ol 122.16 7409 CHEMBL508917 BXGC0003570 Cadinol C15H26O LHYHMMRYTDARSZ-VXGQWTEUSA-N CC(C)[C@@H]1CC[C@@](C)(O)C2CCC(C)=CC12 InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15+/m0/s1 (1R,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol 222.37 6428423 BXGC0003571 Epimuurolene C15H24 WRHGORWNJGOVQY-KKUMJFAQSA-N [H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CCC2=C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1 (1S,4aR,8aR)-7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene 204.35 6432404 BXGC0003572 Lavandulyl butyrate C14H24O2 ROJSUZRYGHOLJL-UHFFFAOYSA-N CCCC(=O)OCC(CC=C(C)C)C(C)=C InChI=1S/C14H24O2/c1-6-7-14(15)16-10-13(12(4)5)9-8-11(2)3/h8,13H,4,6-7,9-10H2,1-3,5H3 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl butanoate 224.34 88025427 BXGC0003573 1-Menthol acetate C12H22O2 PXLKJWMSFPYVNB-UHFFFAOYSA-N CC(C)C1CCC(C)(CC1)OC(C)=O InChI=1S/C12H22O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h9,11H,5-8H2,1-4H3 1-methyl-4-(propan-2-yl)cyclohexyl acetate 198.3 117304 BXGC0003574 p-Menth-trans-2,8-dien-1-ol C10H16O MKPMHJQMNACGDI-UHFFFAOYSA-N CC(=C)C1CCC(C)(O)C=C1 InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3 1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol 152.23 155626 BXGC0003575 Rotundifoline C22H28N2O5 IXWWTVSMMIIIFZ-LWWKTLCYSA-N CC[C@H]1CN2CCC3(C2C[C@@H]1\C(=C/OC)C(=O)OC)C(=O)NC1=C3C(O)=CC=C1 InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14-,18?,22?/m0/s1 methyl (2E)-2-[(6'R,7'S)-6'-ethyl-4-hydroxy-2-oxo-1,2,3',5',6',7',8',8'a-octahydro-2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate 400.47 5321000 BXGC0003576 trans-Carvyl formate C11H16O2 BPBPWBGJZQBEKD-WDEREUQCSA-N [H][C@@]1(CC=C(C)[C@@]([H])(C1)OC=O)C(C)=C InChI=1S/C11H16O2/c1-8(2)10-5-4-9(3)11(6-10)13-7-12/h4,7,10-11H,1,5-6H2,2-3H3/t10-,11+/m0/s1 (1R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl formate 180.25 6429196 BXGC0003577 trans-Jasmone C11H16O XMLSXPIVAXONDL-SNAWJCMRSA-N CC\C=C\CC1=C(C)CCC1=O InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4+ 3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one 164.24 1549019 BXGC0003578 (-)-Mintlactone C14H10O6S NRBDZRMCFXNSFF-UHFFFAOYSA-N OC1=C(C=O)C=C(C=C1)S(=O)(=O)C1=CC(C=O)=C(O)C=C1 InChI=1S/C14H10O6S/c15-7-9-5-11(1-3-13(9)17)21(19,20)12-2-4-14(18)10(6-12)8-16/h1-8,17-18H 5-(3-formyl-4-hydroxybenzenesulfonyl)-2-hydroxybenzaldehyde 306.29 236032 BXGC0003579 1-Menthyl-beta-D-glucoside C16H30O6 GZSDZJZIZBGBON-NZZARTGWSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11-,12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}oxane-3,4,5-triol 318.41 5459767 BXGC0003580 2-Methylbut-2-en-1-al C5H8O ACWQBUSCFPJUPN-HWKANZROSA-N [H]\C(C)=C(\C)C=O InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+ (2E)-2-methylbut-2-enal 84.12 5321950 CHEMBL53493 BXGC0003581 3-Phenyl-4-propylpyridine C14H15N MDEOSZGDWLTQLL-UHFFFAOYSA-N CCCC1=CC=NC=C1C1=CC=CC=C1 InChI=1S/C14H15N/c1-2-6-12-9-10-15-11-14(12)13-7-4-3-5-8-13/h3-5,7-11H,2,6H2,1H3 3-phenyl-4-propylpyridine 197.28 104638 BXGC0003582 4-Hydroxy-4-methylcyclohex-2-en-1-one C7H10O2 YYSUJSRMFRKVGC-UHFFFAOYSA-N CC1(O)CCC(=O)C=C1 InChI=1S/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3 4-hydroxy-4-methylcyclohex-2-en-1-one 126.15 155465 BXGC0003583 5-Methylheptan-3-one C8H16O PSBKJPTZCVYXSD-UHFFFAOYSA-N CCC(C)CC(=O)CC InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3 5-methylheptan-3-one 128.21 7822 BXGC0003584 beta-Ylangene C15H24 UPVZPMJSRSWJHQ-ZVQPBLDFSA-N [H][C@]12C3C(=C)CC[C@@]1([H])[C@]3(C)CC[C@H]2C(C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14?,15-/m0/s1 (1S,6R,7R,8S)-1-methyl-3-methylidene-8-(propan-2-yl)tricyclo[4.4.0.02,?]decane 204.35 BXGC0003585 cis-p-Menth-1-en-3-ol C10H18O HPOHAUWWDDPHRS-UWVGGRQHSA-N CC(C)[C@@H]1CCC(C)=C[C@@H]1O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m0/s1 (1R,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ol 154.25 85567 BXGC0003586 cis-Sabinol C10H16O MDFQXBNVOAKNAY-BBBLOLIVSA-N CC(C)[C@@]12C[C@@H]1C(=C)[C@H](O)C2 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1 (1S,3R,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol 152.23 94147 BXGC0003587 Gardenin D C19H18O8 DQMSOZCDDAULPH-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C19H18O8/c1-23-12-6-5-9(7-10(12)20)13-8-11(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-13/h5-8,20,22H,1-4H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one 374.34 3080750 CHEMBL495821 BXGC0003588 Isomenthol acetate C12H22O2 XHXUANMFYXWVNG-ZMLRMANQSA-N CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(C)=O InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12+/m0/s1 (1R,2S,5S)-5-methyl-2-(propan-2-yl)cyclohexyl acetate 198.3 11194962 BXGC0003589 Lithospermic acid C27H22O12 UJZQBMQZMKFSRV-YWEYNIOJSA-N OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=C2C(C(OC2=C(O)C=C1)C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4- 4-[(1Z)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 538.46 5319194 BXGC0003590 Neoisomenthol acetate C12H22O2 XHXUANMFYXWVNG-YUSALJHKSA-N CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(C)=O InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12-/m1/s1 (1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate 198.3 88692 BXGC0003591 p-Menthane C10H20 CFJYNSNXFXLKNS-UHFFFAOYSA-N CC(C)C1CCC(C)CC1 InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3 1-methyl-4-(propan-2-yl)cyclohexane 140.27 7459 BXGC0003592 Salvigenin C18H16O6 QCDYOIZVELGOLZ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 328.32 161271 50092613 CHEMBL376644 BXGC0003593 trans-p-Menth-1-en-3-ol C10H18O HPOHAUWWDDPHRS-VHSXEESVSA-N CC(C)[C@@H]1CCC(C)=C[C@H]1O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m0/s1 (1S,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ol 154.25 12314336 BXGC0003594 5alpha-Stigmasta-7,22,25-trien-3beta-ol C29H46O IMWBKGMKWXIXEQ-JWSROWKMSA-N [H][C@@]12CC=C3C4CCC([C@H](C)\C=C\[C@@H](CC)C(C)=C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21-,22+,23+,25?,26?,27?,28+,29-/m1/s1 (2S,5S,7S,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 410.67 BXGC0003595 Calceolarioside E C28H34O15 MOOYCEWTRITIQB-UTCJRWHESA-N OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(OC2OCC(O)(CO)C2O)C1OC(=O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3- 4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate 610.56 BXGC0003596 Charantin C26H35NO7 SSAJNPNVUYMUCI-UHFFFAOYSA-N OC(=O)C(O)=O.CCN(CC)CCOC(=O)C(CC1CCCO1)CC1=CC=CC2=CC=CC=C12 InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6) 2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoate; oxalic acid 473.57 18542 CHEMBL1439099 BXGC0003597 Cucurbitacin K C60H88O16 SGJHURBAWYYGJW-UHFFFAOYSA-N CC(C)(O)C(O)CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(=O)C4(C)C)C3(C)C(=O)CC12C.CC(C)(O)C(O)CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/2C30H44O8/c2*1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16,18-20,23,32-33,37-38H,10-14H2,1-8H3;9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3 13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-4,5,17-trione; 4,13-dihydroxy-1,6,6,11,15-pentamethyl-14-(2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)tetracyclo[8.7.0.02,?.011,1? 1065.33 BXGC0003598 Elasterol C29H46O DKSHBTRJYGOZLX-XXEZFEIISA-N [H][C@@](C)(CC[C@@]([H])(CC)C(C)=C)C1=CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11-12,20-23,26-27,30H,2,7-10,13-18H2,1,3-6H3/t20-,21-,22+,23+,26+,27+,28+,29-/m1/s1 (1R,2S,5S,7S,11S,15S)-14-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-9,13-dien-5-ol 410.69 15599640 BXGC0003599 Momordicine III C36H56O10 SNJPGIYFYBGJLF-UHFFFAOYSA-N CC(CC(OC1OC(CO)C(O)C(O)C1O)C(=O)C(C)=C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O InChI=1S/C36H56O10/c1-18(2)27(41)24(45-32-30(44)29(43)28(42)25(16-37)46-32)14-19(3)20-10-11-35(7)31-23(39)15-22-21(8-9-26(40)33(22,4)5)36(31,17-38)13-12-34(20,35)6/h15,17,19-21,23-26,28-32,37,39-40,42-44H,1,8-14,16H2,2-7H3 5,9-dihydroxy-6,6,11,15-tetramethyl-14-(6-methyl-5-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-6-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-1-carbaldehyde 648.82 BXGC0003600 Momordin C7H14NO5P KRTSDMXIXPKRQR-AATRIKPKSA-N CNC(=O)\C=C(/C)OP(=O)(OC)OC InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+ (2E)-3-[(dimethoxyphosphoryl)oxy]-N-methylbut-2-enamide 223.16 5371562 CHEMBL2272785 BXGC0003601 Momordin B C36H56O9 IUCHKMAZAWJNBJ-RCYXVVTDSA-N [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-, (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 632.84 176079 CHEMBL446866 BXGC0003602 Mutachrome C40H56O GFPJSSAOISEBQL-FZKBJVJCSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1 InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+ 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran 552.89 5281246 BXGC0003603 1-Pentadecanol C15H32O REIUXOLGHVXAEO-UHFFFAOYSA-N CCCCCCCCCCCCCCCO InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3 pentadecan-1-ol 228.41 12397 CHEMBL26561 BXGC0003604 (24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol C30H50O ZNGUCFLTOCTQKJ-AOHCPOOUSA-N [H][C@@]12CCC3=C(CC[C@]4(C)C(CC[C@@]34C)[C@H](C)CC[C@H](C)C(C)=C)[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h20-24,27,31H,1,9-18H2,2-8H3/t20-,21+,22-,23?,24-,27-,28-,29+,30-/m0/s1 (2S,5S,6S,7S,11R,15R)-14-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 BXGC0003605 (24S)-14alpha,24-Dimethyl-9beta,19-cyclo-5alpha-cholest-25en-3beta-ol C29H48O NEYDVBKPEQZSBX-YSCDFPNXSA-N [H][C@@]12CCC3[C@@]4(C[C@]14CC[C@H](O)C2)CC[C@]1(C)[C@@H](CC[C@@]31C)[C@H](C)CC[C@@H](C)C(C)=C InChI=1S/C29H48O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-25,30H,1,7-18H2,2-6H3/t20-,21-,22+,23+,24+,25?,26-,27+,28-,29+/m1/s1 (1S,3R,6S,8S,12S,15S,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-12,16-dimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 412.69 BXGC0003606 (24S)-24-Methyl-25-dehydrocholesterol C28H46O IBAFJAONJZIYIT-PODYLUTMSA-N [H][C@@]12CC[C@H]([C@H](C)CC[C@@H](C)C(C)=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 398.66 5283653 BXGC0003607 24-Methylene-31-nor-5alpha-cycloartan-3-one C30H48O NFRXSIOHGADFRG-BPFITWKVSA-N [H][C@@]12CC[C@]3([H])[C@@]4(C[C@]14CCC(=O)C2C)CC[C@]1(C)[C@H](CC[C@@]31C)[C@H](C)CCC(=C)C(C)C InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22?,23-,24+,26+,27-,28+,29-,30+/m1/s1 (1S,3R,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-one 424.7 BXGC0003608 24-Methylene-31-nor-5alpha-lanost-9(11)-3beta-ol C30H50O FPGXQODNUNHTTC-JEUQCIQHSA-N CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3CC[C@H]4C(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19,21-24,26-27,31H,3,9-13,15-18H2,1-2,4-8H3/t21-,22?,23-,24+,26?,27+,28+,29-,30+/m1/s1 (2S,5S,7S,11S,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 426.72 BXGC0003609 24-Methylene-cycloartanol palmitate C47H82O2 DSWGTWGCIOOKRQ-ULBDXNRZSA-N [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(=C)C(C)C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C3(C)C InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h35,37-41H,4,10-34H2,1-3,5-9H3/t37-,38-,39+,40+,41+,44-,45+,46-,47+/m1/s1 (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-yl hexadecanoate 679.15 101933290 BXGC0003610 5-Hydroxy-L-tryptophan C11H12N2O3 LDCYZAJDBXYCGN-VIFPVBQESA-N N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid 220.22 439280 DB02959 50403163 CHEMBL350221 BXGC0003611 Latex C24H32O4S LXMSZDCAJNLERA-ZHYRCANASA-N [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@]([H])(CC2=CC(=O)CC[C@]12C)SC(C)=O InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 (1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,?.011,1?]heptadecan]-6'-ene-5,5'-dione 416.57 5833 DB00421 SNL 50228080 CHEMBL1393 BXGC0003612 MFA C28H34O3 AGWLVIYLIXLESA-GCUODRBBSA-N COC(=O)C1=CC2=CCC3C4CC[C@H](C(=O)C5=CC=CC=C5)[C@@]4(C)CCC3[C@@]2(C)CC1 InChI=1S/C28H34O3/c1-27-15-13-19(26(30)31-3)17-20(27)9-10-21-22-11-12-24(28(22,2)16-14-23(21)27)25(29)18-7-5-4-6-8-18/h4-9,17,21-24H,10-16H2,1-3H3/t21?,22?,23?,24-,27+,28+/m1/s1 methyl (2R,14S,15S)-14-benzoyl-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-5,7-diene-5-carboxylate 418.57 44143572 30328 BXGC0003613 Nonancosane C29H60 IGGUPRCHHJZPBS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3 nonacosane 408.79 12409 CHEMBL428955 BXGC0003614 Propanolamine C3H9NO WUGQZFFCHPXWKQ-UHFFFAOYSA-N NCCCO InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2 3-aminopropan-1-ol 75.11 9086 0D8 CHEMBL115530 BXGC0003615 2-Epi-alpha-cedrene C15H24 IRAQOCYXUMOFCW-ABHRYQDASA-N [H][C@@]12CC[C@H](C)[C@]11C[C@@H](C(C)=CC1)C2(C)C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13-,15-/m0/s1 (1S,2S,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,?]undec-8-ene 204.35 1201552 BXGC0003616 5,10(15)-Cadinen-4-ol C15H24O MQUAYICQWWZUAY-UHFFFAOYSA-N CC(C)C1CCC(=C)C2CCC(C)(O)C=C12 InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h9-10,12-13,16H,3,5-8H2,1-2,4H3 2-methyl-5-methylidene-8-(propan-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol 220.36 BXGC0003617 beta-Cedrene C15H24 DYLPEFGBWGEFBB-OSFYFWSMSA-N [H][C@@]12CC[C@@H](C)[C@]11C[C@@H](C(=C)CC1)C2(C)C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1 (1S,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,?]undecane 204.35 11106485 BXGC0003618 cis-Allo ocimene C10H16 GQVMHMFBVWSSPF-UHFFFAOYSA-N CC=C(C)C=CC=C(C)C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3 2,6-dimethylocta-2,4,6-triene 136.23 12658 BXGC0003619 gamma-Gurjunene C15H24 DUYRYUZIBGFLDD-UHFFFAOYSA-N CC1CCC2C(C)CCC(C=C12)C(C)=C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3 1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene 204.35 90805 BXGC0003620 Germacrene A C15H24 XMRKUJJDDKYUHV-ZCGSDFCLSA-N CC(=C)[C@H]1CC\C(C)=C/CC\C(C)=C/C1 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6-,14-9-/t15-/m0/s1 (1Z,5Z,8S)-1,5-dimethyl-8-(prop-1-en-2-yl)cyclodeca-1,5-diene 204.35 6440527 BXGC0003621 Humulene epoxide C15H24O RKQDKXOBRXTSFS-ZYEZJADKSA-N [H]C1=C([H])C(C)(C)CC2OC2(C)CC\C([H])=C(C)\C1 InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8+ (4E,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene 220.36 101417857 BXGC0003622 Nerolidiol C15H26O FQTLCLSUCSAZDY-QKXCFHHRSA-N C=C[C@@](C)(O)CC\C=C(\C)CCC=C(C)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-/t15-/m1/s1 (3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol 222.37 5356544 CHEMBL561014 BXGC0003623 Octen-1-ol acetate C10H18O2 BQZSFXARLMHSGX-CMDGGOBGSA-N [H]\C(CCCCCC)=C(\[H])OC(C)=O InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+ (1E)-oct-1-en-1-yl acetate 170.25 5352540 BXGC0003624 Planteose C18H32O16 NIBVDXPSJBYJFT-ZQSKZDJDSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 (2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 504.44 440140 BXGC0003625 Salicylic acid 2-beta-D-glucoside C13H15O8 TZPBMNKOLMSJPF-BZNQNGANSA-M [H][C@]1(CO)O[C@@]([H])(OC2=CC=CC=C2C([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate 299.26 7099939 BXGC0003626 trans-Allo-ocimene C8H12 CGMDPTNRMYIZTM-NKYSMPERSA-N [H]\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-8H,1-2H3/b5-3+,6-4+,8-7+ (2E,4E,6E)-octa-2,4,6-triene 108.18 5368766 BXGC0003627 alpha-Linoleic acid C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N CCCCC\C=C/C\C=C/CCCCCCCC(O)=O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- (9Z,12Z)-octadeca-9,12-dienoic acid 280.45 5280450 EIC 22231 CHEMBL267476 BXGC0003628 Dihomolinolenic acid C20H34O2 AHANXAKGNAKFSK-PDBXOOCHSA-N CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9- (11Z,14Z,17Z)-icosa-11,14,17-trienoic acid 306.48 5312529 50269535 CHEMBL453991 BXGC0003629 Oenothein A C102H72O66 VIYPHOKMSVCJRH-UHFFFAOYSA-N OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C3OC4=C(O)C(O)=C(O)C(=C4)C(=O)OC4C(O)C5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(OC7=C(O)C(O)=C(O)C=C7C( InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(137)164-84-81-47(17-152-91(140)22-7-37(109)59(118)68(127)49(22)50-24(95(144)161-81)9-39(111)60(119)69(50)128)157-100(149)86(84)166-98(147)30-11-41(113)63(122)76(135)79(30)156-45-13-26-53(72(131)66(45) 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-{[4,5,6,19,20,21,29,30,31,37,46,47,50,51,58,59,63-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-11,5 2353.62 BXGC0003630 Oenotherin C102H72O67 RDGXVBJDIDOODN-DKGFRMGKSA-N OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)OC[C@H]1OC(O)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C5=C6C7C(=CC(=O)C(O)(O)[C@@]7(O)O5)C(=O) InChI=1S/C102H72O67/c103-31-1-19(2-32(104)55(31)115)86(133)163-80-76-45(16-151-89(136)22-7-37(109)58(118)66(126)49(22)50-23(92(139)160-76)8-38(110)59(119)67(50)127)157-98(145)83(80)166-95(142)28-9-39(111)60(120)70(130)73(28)154-42-12-24-51(68(128)63(42)12 (10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12S,13R,14R,25S,39R,42R,59R,60S)-4,5,6,24,24,25,28,32,33,34,40,49,50,53 2369.62 BXGC0003631 Phytosterol C29H50O KZJWDPNRJALLNS-VJSFXXLFSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol 414.72 222284 50218197 CHEMBL221542 BXGC0003632 (+)-Cycloolivil C20H24O7 KCIQZCNOUZCRGH-UHFFFAOYSA-N COC1=CC2=C(C=C1O)C(C(CO)C(O)(CO)C2)C1=CC(OC)=C(O)C=C1 InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3 4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol 376.4 235241 BXGC0003633 3,4-Dihydroxyphenylethanol-4-diglucoside C20H30O13 GSBZTKMXIZXGEF-XSVWGIRKSA-N OCCC1=CC(O)=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1 InChI=1S/C20H30O13/c21-4-3-8-1-2-10(9(23)5-8)31-20-18(29)16(27)14(25)12(33-20)7-30-19-17(28)15(26)13(24)11(6-22)32-19/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 478.44 BXGC0003634 Apigenin 7-di-O-xyloside C25H26O15 AYWNPQYSGVEBBX-DXIOFANKSA-N O[C@H]1O[C@@H](O[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C25H26O15/c26-9-3-1-8(2-4-9)13-7-12(28)15-11(27)5-10(6-14(15)37-13)36-23-20(33)17(30)21(34)25(39-23)40-24-19(32)16(29)18(31)22(35)38-24/h1-7,16-27,29-35H/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25+/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4H-chromen-4-one 566.46 BXGC0003635 Cornoside C14H20O8 VTVARPTUBCBNJX-WJTVCTBASA-N OC[C@@H]1O[C@H](OCCC2(O)C=CC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1 4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one 316.3 3084796 BXGC0003636 Dihydrocinchonine C19H24N2O WFJNHVWTKZUUTR-FGVBSWQGSA-N CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)C1=CC=NC2=CC=CC=C12 InChI=1S/C19H24N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3/t13-,14?,18+,19-/m0/s1 (S)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol 296.41 16212907 BXGC0003637 Halleridone C8H10O3 HSGPAWIMHOPPDA-UHFFFAOYSA-N OC12CCOC1CC(=O)C=C2 InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2 3a-hydroxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran-6-one 154.16 146831 BXGC0003638 L-Olivil C20H24O7 BVHIKUCXNBQDEM-UHFFFAOYSA-N COC1=C(O)C=CC(CC2(O)COC(C2CO)C2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3 5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol 376.4 586733 BXGC0003639 Luteolin 5-glucoside C21H20O11 KBGKQZVCLWKUDQ-NFRVFMFJSA-N [H]C1(CO)O[C@@]([H])(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)C([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2/t16?,18-,19+,20?,21-/m1/s1 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 448.38 44258061 BXGC0003640 Nuzhenide C31H42O17 STKUCSFEBXPTAY-YTECAPLWSA-N [H]\C(C)=C1/[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC=C(C(=O)OC)C1([H])CC(=O)OC[C@@]1([H])O[C@@]([H])(OCCC2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+, methyl (2S,3E)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 686.66 6440999 CHEMBL1076818 BXGC0003641 (+)-Mentha-1,8-diene C10H16 XMGQYMWWDOXHJM-JTQLQIEISA-N CC(=C)[C@@H]1CCC(C)=CC1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene 136.23 440917 CHEMBL449062 BXGC0003642 1-Ethoxy-p-menth-2-ene C12H22O VVTMUJNOAJKUIU-UHFFFAOYSA-N CCOC1(C)CCC(C=C1)C(C)C InChI=1S/C12H22O/c1-5-13-12(4)8-6-11(7-9-12)10(2)3/h6,8,10-11H,5,7,9H2,1-4H3 3-ethoxy-3-methyl-6-(propan-2-yl)cyclohex-1-ene 182.3 92004572 BXGC0003643 4-Ethoxy-p-menth-1-ene C12H22O RRBKCTRIOFQEIN-UHFFFAOYSA-N CCOC1(CCC(C)=CC1)C(C)C InChI=1S/C12H22O/c1-5-13-12(10(2)3)8-6-11(4)7-9-12/h6,10H,5,7-9H2,1-4H3 4-ethoxy-1-methyl-4-(propan-2-yl)cyclohex-1-ene 182.3 108303 BXGC0003644 alpha-Elemene C15H24 QDUJKDRUFBJYSQ-UHFFFAOYSA-N CC(C)C1=CC(CCC1(C)C=C)=C(C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3 6-ethenyl-6-methyl-1-(propan-2-yl)-3-(propan-2-ylidene)cyclohex-1-ene 204.35 521885 BXGC0003645 cis-3-Ethoxy-p-menth-1-ene C12H22O IGDOLPGZDYSOBC-UHFFFAOYSA-N CCOC1C=C(C)CCC1C(C)C InChI=1S/C12H22O/c1-5-13-12-8-10(4)6-7-11(12)9(2)3/h8-9,11-12H,5-7H2,1-4H3 3-ethoxy-1-methyl-4-(propan-2-yl)cyclohex-1-ene 182.3 85842332 BXGC0003646 cis-Sabinene hydrate acetate C12H20O2 MYCFGFMJUUNKBN-SAIIYOCFSA-N [H]C12C[C@@]1(CC[C@@]2(C)OC(C)=O)C(C)C InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12+/m1/s1 (2R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl acetate 196.29 6427493 BXGC0003647 Ethyl linilenate C20H34O2 JYYFMIOPGOFNPK-XSHSMGBESA-N [H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)OCC InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5+,9-8+,12-11+ ethyl (9E,12E,15E)-octadeca-9,12,15-trienoate 306.49 6371716 CHEMBL1527567 BXGC0003648 Majaronin C18H16O8 BAIRXMVFPKLWSE-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1 InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one 360.31 442662 50412267 CHEMBL478416 BXGC0003649 Terpinenol C10H18O LHMGSNZLLXEMFF-UHFFFAOYSA-N CC(C)C1=C(O)CC(C)CC1 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-8,11H,4-6H2,1-3H3 5-methyl-2-(propan-2-yl)cyclohex-1-en-1-ol 154.25 12836208 BXGC0003650 alpha,alpha-Dimethylbenzyl alcohol C9H12O BDCFWIDZNLCTMF-UHFFFAOYSA-N CC(C)(O)C1=CC=CC=C1 InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 2-phenylpropan-2-ol 136.19 12053 CHEMBL3185495 BXGC0003651 alpha-Elemol C15H26O GFJIQNADMLPFOW-VNHYZAJKSA-N CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]propan-2-ol 222.37 92138 CHEMBL2287241 BXGC0003652 Carvacryl acetate C12H16O2 OXZSUQJHKQOGOK-UHFFFAOYSA-N CC(C)C1=CC(OC(C)=O)=C(C)C=C1 InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3 2-methyl-5-(propan-2-yl)phenyl acetate 192.25 80792 BXGC0003653 Cedranoxide C14H22O XTUCGACHIRHVPO-UOHALXPSSA-N C[C@@H]1CCC2[C@@H]3CO[C@]4(C)CC[C@]12C[C@H]34 InChI=1S/C14H22O/c1-9-3-4-11-10-8-15-13(2)5-6-14(9,11)7-12(10)13/h9-12H,3-8H2,1-2H3/t9-,10+,11?,12-,13-,14+/m1/s1 (1S,4R,7S,11R,13R)-4,11-dimethyl-5-oxatetracyclo[5.4.2.01,?.0?,13]tridecane 206.32 6427485 BXGC0003654 cis-Thujanol C10H18O DZVXRFMREAADPP-YDYPAMBWSA-N CC(C)[C@]12CC1C(C)[C@H](O)C2 InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7?,8?,9-,10-/m1/s1 (1R,3R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol 154.25 3034320 BXGC0003655 Elemenal C15H22O DJZHNAGRSWMVPA-UHFFFAOYSA-N CC(=C)C1CC(CCC1(C)C=C)C(=C)C=O InChI=1S/C15H22O/c1-6-15(5)8-7-13(12(4)10-16)9-14(15)11(2)3/h6,10,13-14H,1-2,4,7-9H2,3,5H3 2-[4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]prop-2-enal 218.34 71577769 BXGC0003656 Elemene C15H24 OPFTUNCRGUEPRZ-UHFFFAOYSA-N CC(=C)C1CCC(C)(C=C)C(C1)C(C)=C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3 1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane 204.35 10583 BXGC0003657 Manoyl oxide C20H34O IGGWKHQYMAJOHK-QVHQYWGISA-N CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC[C@@H]21)C=C InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m1/s1 (3R,4aS,6aR,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran 290.48 6453839 BXGC0003658 Patchoulene C15H24 CSKINCSXMLCMAR-UHFFFAOYSA-N CC1CCC2=C1CC1CCC2(C)C1(C)C InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3 1,5,11,11-tetramethyltricyclo[6.2.1.02,?]undec-2(6)-ene 204.35 101731 BXGC0003659 (+)-Dehydrovomifoliol C13H18O3 JJRYPZMXNLLZFH-URWSZGRFSA-N [H]\C(=C(\[H])[C@@]1(O)C(C)=CC(=O)CC1(C)C)C(C)=O InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1 (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one 222.28 688492 CHEMBL461278 BXGC0003660 1-Rhamnono-1,4-lactone C6H10O5 VASLEPDZAKCNJX-UHFFFAOYSA-N CC(O)C1OC(=O)C(O)C1O InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3 3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-one 162.14 242516 BXGC0003661 (11R,12S,13S)-Epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-oic acid C18H30O4 XHMGEKKHSKIGMI-BDBJOHPESA-N CC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/CCCCCCCC(O)=O InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h3,9-10,12,15-16,18-19H,2,4-8,11,13-14H2,1H3,(H,20,21)/b9-3-,12-10-/t15-,16+,18+/m1/s1 (9Z,11R)-11-hydroxy-11-[(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl]undec-9-enoic acid 310.43 10935815 BXGC0003662 (11S,12S,13S)-Epoxy-hydroxyoctadeca-cis-9-cis-15-dien-1-oic acid C18H30O4 XHMGEKKHSKIGMI-AUBGSNCASA-N CC\C=C/C[C@@H]1O[C@H]1[C@@H](O)\C=C/CCCCCCCC(O)=O InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h3,9-10,12,15-16,18-19H,2,4-8,11,13-14H2,1H3,(H,20,21)/b9-3-,12-10-/t15-,16-,18-/m0/s1 (9Z,11S)-11-hydroxy-11-[(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl]undec-9-enoic acid 310.43 10957878 BXGC0003663 2,4-Dinitrophenylhydrazone C9H10N4O6 QPDZOBBTPQNZPW-UHFFFAOYSA-N OCC(CO)=NNC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O InChI=1S/C9H10N4O6/c14-4-6(5-15)10-11-8-2-1-7(12(16)17)3-9(8)13(18)19/h1-3,11,14-15H,4-5H2 2-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]propane-1,3-diol 270.2 98837 BXGC0003664 24-Methyl-24-methoxycycloartanol C32H56O2 KJZFRJMMSQEEPG-FFMUYPJPSA-N [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(C)(OC)C(C)C)CC[C@H](O)C3(C)C InChI=1S/C32H56O2/c1-21(2)30(8,34-9)16-12-22(3)23-13-15-29(7)25-11-10-24-27(4,5)26(33)14-17-31(24)20-32(25,31)19-18-28(23,29)6/h21-26,33H,10-20H2,1-9H3/t22-,23-,24+,25+,26+,28-,29+,30?,31-,32+/m1/s1 (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5-methoxy-5,6-dimethylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 472.79 101280214 BXGC0003665 25-Ethoxy-24-methoxycylcoartanol C32H56O3 OGMSFXBEECUZBJ-HPKPZDKRSA-N CCOC(C)C(CC[C@@H](C)C1CC[C@@]2(C)C3CCC4C5(CC35CC[C@]12C)CC[C@H](O)C4(C)C)OC InChI=1S/C32H56O3/c1-9-35-22(3)24(34-8)11-10-21(2)23-14-16-30(7)26-13-12-25-28(4,5)27(33)15-17-31(25)20-32(26,31)19-18-29(23,30)6/h21-27,33H,9-20H2,1-8H3/t21-,22?,23?,24?,25?,26?,27+,29-,30+,31?,32?/m1/s1 (6S,12S,16R)-15-[(2R)-6-ethoxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 488.79 BXGC0003666 25-Hydroxy-24-methoxycycloartanol C30H52O3 KCKYABDSAUPMLI-XUDURKDJSA-N [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(OC)C(C)O)CC[C@H](O)C3(C)C InChI=1S/C30H52O3/c1-19(8-9-22(33-7)20(2)31)21-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)5/h19-25,31-32H,8-18H2,1-7H3/t19-,20?,21-,22?,23+,24+,25+,27-,28+,29-,30+/m1/s1 (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-hydroxy-5-methoxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 460.73 BXGC0003667 Cellopentaosylsitosterol C59H100O26 ITUHLERTIFLQRH-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(C)C InChI=1S/C59H100O26/c1-7-26(24(2)3)9-8-25(4)30-12-13-31-29-11-10-27-18-28(14-16-58(27,5)32(29)15-17-59(30,31)6)76-53-45(72)40(67)49(34(20-61)78-53)83-55-47(74)42(69)51(36(22-63)80-55)85-57-48(75)43(70)52(37(23-64)81-57)84-56-46(73)41(68)50(35(21-62)79-56) 2-[(6-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy 1225.42 BXGC0003668 Cellotetraosylsitosterol C53H90O21 KBVQOCPZFWKKPN-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(C)C InChI=1S/C53H90O21/c1-7-25(23(2)3)9-8-24(4)29-12-13-30-28-11-10-26-18-27(14-16-52(26,5)31(28)15-17-53(29,30)6)67-48-42(64)38(60)45(33(20-55)69-48)73-50-44(66)40(62)47(35(22-57)71-50)74-51-43(65)39(61)46(34(21-56)70-51)72-49-41(63)37(59)36(58)32(19-54)68-4 2-{[6-({6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6- 1063.28 BXGC0003669 Ceramide C30H59NO3 HXFPPRPLRSPNIB-VARSQMIESA-N CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCC InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1 N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]dodecanamide 481.79 5283562 BXGC0003670 D-Alanyl glycine C5H10N2O3 CXISPYVYMQWFLE-GSVOUGTGSA-N [H][C@](C)(N)C(O)=NCC(O)=O InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m1/s1 2-{[(2R)-2-amino-1-hydroxypropylidene]amino}acetic acid 146.15 6992370 BXGC0003671 D-Arabinono-1,4-lactone C5H8O5 CUOKHACJLGPRHD-JJYYJPOSSA-N OC[C@H]1OC(=O)[C@@H](O)[C@@H]1O InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1 (3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one 148.11 17723 BXGC0003672 Oryzanol B C41H60O4 ZIWPYEIAPMTNTE-WTHHACQLSA-N [H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)O[C@@]1([H])CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])(CCC4([H])[C@]2(C)CC[C@@]3([H])C1(C)C)[C@]([H])(C)CCC(=C)C(C)C InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,3 (1S,3R,6S,8R,11S,15R,16R)-7,7,11,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 616.93 24868322 BXGC0003673 Oryzenin C12H17ClN4OS MYVIATVLJGTBFV-UHFFFAOYSA-M [Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1 InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium 300.81 6042 CHEMBL1588 BXGC0003674 Sativic acid C18H36O6 VJOGZGLNDROOFS-UHFFFAOYSA-N CCCCCC(O)C(O)CC(O)C(O)CCCCCCCC(O)=O InChI=1S/C18H36O6/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24) 9,10,12,13-tetrahydroxyoctadecanoic acid 348.47 92800 BXGC0003675 Uracil C4H4N2O2 ISAKRJDGNUQOIC-UHFFFAOYSA-N O=C1NC=CC(=O)N1 InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) 1,2,3,4-tetrahydropyrimidine-2,4-dione 112.09 1174 DB03419 URA CHEMBL566 BXGC0003676 Violanthin C27H30O14 MVOUGOXRXQDXDC-RSPRXDBDSA-N C[C@@H]1O[C@H]([C@H](O)[C@H](O)[C@H]1O)C1=C(O)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-4H-chromen-4-one 578.52 442665 BXGC0003677 Isobergapten C12H8O4 AJSPSRWWZBBIOR-UHFFFAOYSA-N COC1=CC2=C(C=CO2)C2=C1C=CC(=O)O2 InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3 5-methoxy-2H-furo[2,3-h]chromen-2-one 216.19 68082 CHEMBL141690 BXGC0003678 Sphondin C12H8O4 DLCJNIBLOSKIQW-UHFFFAOYSA-N COC1=C2OC=CC2=C2OC(=O)C=CC2=C1 InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 6-methoxy-2H-furo[2,3-h]chromen-2-one 216.19 108104 CHEMBL1452868 BXGC0003679 D-Glycero-D-galactoheptose C7H14O7 YPZMPEPLWKRVLD-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)C(O)C=O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2 2,3,4,5,6,7-hexahydroxyheptanal 210.18 219662 BXGC0003680 Galactitol C6H14O6 FBPFZTCFMRRESA-GUCUJZIJSA-N OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol 182.17 11850 CHEMBL1773904 BXGC0003681 (+)-m-Mentha-1(6),8-diene C10H16 JWQKMEKSFPNAIB-SNVBAGLBSA-N CC(=C)[C@@H]1CCC=C(C)C1 InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3/t10-/m1/s1 (5R)-1-methyl-5-(prop-1-en-2-yl)cyclohex-1-ene 136.23 12304570 BXGC0003682 Dimethyl benzofuran C10H10O YGBXXWTZWLALGR-UHFFFAOYSA-N CC1=C(C)C2=CC=CC=C2O1 InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3 2,3-dimethyl-1-benzofuran 146.19 2734646 BXGC0003683 Hex-3-en-1-yl acetate C8H14O2 RRGOKSYVAZDNKR-ARJAWSKDSA-N CC\C=C/CCCC(O)=O InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h3-4H,2,5-7H2,1H3,(H,9,10)/b4-3- (5Z)-oct-5-enoic acid 142.2 5282718 BXGC0003684 LF C15H22N2O3 KFKWRHQBZQICHA-UHFFFAOYSA-N CC(C)CC(N)C(=O)NC(CC1=CC=CC=C1)C(O)=O InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20) 2-(2-amino-4-methylpentanamido)-3-phenylpropanoic acid 278.35 259325 BXGC0003685 Myristolic acid C14H26O2 YWWVWXASSLXJHU-WAYWQWQTSA-N CCCC\C=C/CCCCCCCC(O)=O InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5- (9Z)-tetradec-9-enoic acid 226.36 5281119 MYZ 50269530 CHEMBL456732 BXGC0003686 Pentatriacontane C35H72 VHQQPFLOGSTQPC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 pentatriacontane 492.95 12413 BXGC0003687 Saxalin C16H15ClO5 QPHPWCUVCZXUEP-UHFFFAOYSA-N CC(C)(Cl)C(O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2 InChI=1S/C16H15ClO5/c1-16(2,17)13(18)8-21-15-9-3-4-14(19)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,18H,8H2,1-2H3 4-(3-chloro-2-hydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one 322.74 182277 BXGC0003688 Phaseic acid C15H20O5 IZGYIFFQBZWOLJ-UMCKCUICSA-N C\C(\C=C\C1(O)C2(C)COC1(C)CC(=O)C2)=C/C(O)=O InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6+ (2E,4E)-5-{8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid 280.32 5363746 BXGC0003689 24-alpha-Methyllophenol C29H50O AOQRDALGACAKHI-SBMPNGHBSA-N [H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3/t19-,20+,21-,23+,24-,25?,26?,27-,28+,29-/m0/s1 (2S,5S,6S,7S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 414.71 BXGC0003690 Glucokinin C41H64O13 WDJUZGPOPHTGOT-XUDUSOBPSA-N [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20- 4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptad 764.94 441207 DB01396 F9R 46356 CHEMBL254219 BXGC0003691 Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside C33H40O21 XQMSVCWAXNJPDA-GZIDCZEMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-12(49-32-27(46)24(43)20(39)16(8-35)52-32)6-14(18)50-29(30)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,2 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 772.66 BXGC0003692 Kaempferol 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside C33H40O19 PEFASEPMJYRQBW-HKWQTAEVSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-, 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 740.66 5281693 BXGC0003693 Malvidin 3,5-diglucoside C29H35ClO17 RHKJIVJBQJXLBY-FTIBDFQESA-N [Cl-].COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1 InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,2 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1?f?-chromen-1-ylium chloride 691.03 5319251 BXGC0003694 Quercetin 3-O-beta-D-glucopyranoside 7-O-beta-L-rutinoside C33H40O21 VRSNQCLFKXCKDR-ZSASOEQWSA-N C[C@H]1O[C@H](OC[C@@H]2O[C@H](OC3=CC4=C(C(O)=C3)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O4)C3=CC(O)=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)27(46)32(53-17)50-11-5-14(37)18-15(6-11)51-29(10-2-3-12(35)13(36)4-10)30(22(18)41)54-33-28(47)24(43)20(39)16(7-34)52-33/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16-,17+,19-,2 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 772.66 BXGC0003695 Quercetin 3-O-beta-robinoside 7-O-alpha-L-rhamnopyranoside C33H40O20 BFCXCFJUDBNEMU-QAHAMGMOSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 756.66 BXGC0003696 Quercetin 3-O-methyl-ether C16H12O7 WEPBGSIAWZTEJR-UHFFFAOYSA-N COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1 InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one 316.26 5280681 50240896 CHEMBL163316 BXGC0003697 Traumatinic acid C12H20O4 MAZWDMBCPDUFDJ-VQHVLOKHSA-N OC(=O)CCCCCCCC\C=C\C(O)=O InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+ (2E)-dodec-2-enedioic acid 228.28 5283028 CHEMBL470062 BXGC0003698 5alpha-Stigmast-22-ene-3,6-dione C29H46O2 FJQGCLCMDPGZHC-PVHRTUTRSA-N CC[C@@H](C(C)C)\C=C\[C@@H](C)C1CCC2C3CC(=O)[C@@]4([H])CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,18-20,22-26H,7,10-17H2,1-6H3/b9-8+/t19-,20-,22?,23?,24?,25?,26-,28-,29-/m1/s1 (2R,7S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-5,8-dione 426.67 BXGC0003699 5alpha-Stigmastan-3,6-dione C29H48O2 HMMVBUVVQLUGQA-RMOVGXNUSA-N [H][C@]12CC(=O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)CC[C@@H](CC)C(C)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22?,23?,24?,25?,26-,28-,29-/m1/s1 (2R,7S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-5,8-dione 428.69 BXGC0003700 6beta-Hydroxystigmast-4-en-3-one C29H48O2 IWNCBADONFSAAW-KJECILJDSA-N CC[C@H](CC[C@@H](C)C1CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,27-,28-,29-/m1/s1 (2R,8R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 428.69 BXGC0003701 6beta-Hydroxycampest-4-ene-3-one C28H46O2 GDTCMKSKBJMNJH-BNPHSUEZSA-N CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24,26,30H,7-14,16H2,1-6H3/t18-,19-,21?,22?,23?,24?,26-,27-,28-/m1/s1 (2R,8R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 414.66 BXGC0003702 6beta-Hydroxystigmasta-4,22-dien-3-one C29H46O2 FFKIQLXJMQUBQZ-XEZOCEEZSA-N CC[C@@H](C(C)C)\C=C\[C@@H](C)C1CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22?,23?,24?,25?,27-,28-,29-/m1/s1 (2R,8R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 426.67 BXGC0003703 Baikiain C6H9NO2 YCQPUTODZKESPK-UHFFFAOYSA-N OC(=O)C1CC=CCN1 InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9) 1,2,3,6-tetrahydropyridine-2-carboxylic acid 127.14 557590 BXGC0003704 Campest-4-en-3,6-dione C28H44O2 HYALICAWDSDCPS-WKZHPTBASA-N CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19-,21?,22?,23?,24?,27-,28-/m1/s1 (2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-ene-5,8-dione 412.65 BXGC0003705 Chloride Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M [Cl-] InChI=1S/ClH/h1H/p-1 chloride 35.45 312 CL 26979 CHEMBL19429 BXGC0003706 Dehydro-beta-carotene C40H54 RRMHVWZOQSOJEK-VDISQYCASA-N C\C(\C=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C1/C(C)=CCCC1(C)C)=C/C=C/C(/C)=C/C=C1\C(C)=CCCC1(C)C InChI=1S/C40H54/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28H,15-16,29-30H2,1-10H3/b17-11+,18-12+,21-13+,22-14+,31-19+,32-20+,33-25+,34-26+,37-27+,38-28+ (6Z)-1,5,5-trimethyl-6-[(2E,4E,6E,8E,10E,12E,14E,16E)-3,7,12,16-tetramethyl-18-[(1Z)-2,6,6-trimethylcyclohex-2-en-1-ylidene]octadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]cyclohex-1-ene 534.86 10007318 BXGC0003707 Estrogen C18H20O2 RGLYKWWBQGJZGM-ISLYRVAYSA-N CC\C(=C(\CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+ 4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol 268.36 448537 DB00255 DES 20625 CHEMBL411 BXGC0003708 Stigmast-4,22-diene-3,6-dione C29H44O2 XWHBTBBUPBKDBB-JSVHFKQASA-N CC[C@@H](C(C)C)\C=C\[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1 (2R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-ene-5,8-dione 424.66 BXGC0003709 1-Methyl-4-isobutylbenzene C11H16 VCGBZXLLPCGFQM-UHFFFAOYSA-N CC(C)CC1=CC=C(C)C=C1 InChI=1S/C11H16/c1-9(2)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3 1-methyl-4-(2-methylpropyl)benzene 148.25 21240 BXGC0003710 1-Propenyl-2-hydroxy-5-methoxybenzene-2-(2-methylbutyrate) C15H20O3 YARRWVYKHJNVHX-FNORWQNLSA-N CCC(C)C(=O)OC1=CC=C(OC)C=C1\C=C\C InChI=1S/C15H20O3/c1-5-7-12-10-13(17-4)8-9-14(12)18-15(16)11(3)6-2/h5,7-11H,6H2,1-4H3/b7-5+ 4-methoxy-2-[(1E)-prop-1-en-1-yl]phenyl 2-methylbutanoate 248.32 14056365 BXGC0003711 Acetoanisole C9H10O2 NTPLXRHDUXRPNE-UHFFFAOYSA-N COC1=CC=C(C=C1)C(C)=O InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 1-(4-methoxyphenyl)ethan-1-one 150.17 7476 50376209 CHEMBL401912 BXGC0003712 alpha-Himachalene C15H24 ZJSIKVDEOWWVEH-UHFFFAOYSA-N CC1=CC2C(CC1)C(=C)CCCC2(C)C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3 3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene 204.36 520909 BXGC0003713 beta-Himachalene C15H24 LCOSCMLXPAQCLQ-UHFFFAOYSA-N CC1=CC2C(CC1)=C(C)CCCC2(C)C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3 3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzo[7]annulene 204.35 15095 BXGC0003714 delta-Elemene C15H24 MXDMETWAEGIFOE-UHFFFAOYSA-N CC(C)C1=CC(C(C)=C)C(C)(CC1)C=C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3 4-ethenyl-4-methyl-3-(prop-1-en-2-yl)-1-(propan-2-yl)cyclohex-1-ene 204.35 89316 BXGC0003715 Proazulene C17H22O5 SYTRJRUSWMMZLV-VQGWEXQJSA-N [H][C@@]1(C)C(=O)O[C@]2([H])[C@]3([H])C(C=C[C@@]3(C)O)=C(C)C[C@]([H])(OC(C)=O)[C@@]12[H] InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1 (3S,3aR,4S,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate 306.36 92265 CHEMBL497441 BXGC0003716 1(7),2-p-Menthadien-4-ol C10H16O BLCSHJQURBOXAI-UHFFFAOYSA-N CC(C)C1(O)CCC(=C)C=C1 InChI=1S/C10H16O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,6,8,11H,3,5,7H2,1-2H3 4-methylidene-1-(propan-2-yl)cyclohex-2-en-1-ol 152.23 5319360 BXGC0003717 1(7),2-p-Menthadien-6-ol C10H16O VKAGFXRPRUAOHV-UHFFFAOYSA-N CC(C)C1CC(O)C(=C)C=C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-5,7,9-11H,3,6H2,1-2H3 2-methylidene-5-(propan-2-yl)cyclohex-3-en-1-ol 152.23 5319361 BXGC0003718 1,8(9)-p-Menthadien-5-ol C10H16O ZTDBSRAQWPKHIO-UHFFFAOYSA-N CC(=C)C1CC=C(C)CC1O InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h4,9-11H,1,5-6H2,2-3H3 3-methyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-ol 152.23 14844669 BXGC0003719 1,8-Menthadien-2-ol C10H16O MZJVVSSFVFMRTM-UHFFFAOYSA-N CC(=C)C1CCC(C)=C(O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9,11H,1,4-6H2,2-3H3 2-methyl-5-(prop-1-en-2-yl)cyclohex-1-en-1-ol 152.23 15826952 BXGC0003720 2-trans-8-trans-Piperamide-C-9-2 C20H25NO3 BYKNKNBUHGFXQF-NXZHAISVSA-N O=C(\C=C\CCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1 InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+ (2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,8-dien-1-one 327.42 14162526 CHEMBL1669576 BXGC0003721 3,8(9)-p-Menthadien-1-ol C10H16O ZAGYKNAXCCJVSM-JTQLQIEISA-N CC(=C)C1=CC[C@](C)(O)CC1 InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,11H,1,5-7H2,2-3H3/t10-/m0/s1 (1R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-3-en-1-ol 152.23 5319364 BXGC0003722 4-Methyltriacontane C31H64 PDOXLYSOIKAFIT-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC InChI=1S/C31H64/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31(3)29-5-2/h31H,4-30H2,1-3H3 4-methyltriacontane 436.85 6430733 BXGC0003723 4-Methyltritriacontane C34H70 HUWHFLXKPGENCC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC InChI=1S/C34H70/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34(3)32-5-2/h34H,4-33H2,1-3H3 4-methyltritriacontane 478.93 71346224 BXGC0003724 6-trans-Piperamide-C-7-1 C18H23NO3 UUHCCOYKUNWUQJ-XVNBXDOJSA-N O=C(CCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1 InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+ (6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one 301.38 10957591 BXGC0003725 8-trans-Piperamide-C-9-1 C20H27NO3 VBHDFZGBKBFFDM-WEVVVXLNSA-N O=C(CCCCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1 InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+ (8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)non-8-en-1-one 329.43 21580214 CHEMBL1669577 BXGC0003726 alpha-cis-bergamotene C15H24 YMBFCQPIMVLNIU-RBSFLKMASA-N CC(C)=CCC[C@]1(C)[C@H]2C[C@@H]1C(C)=CC2 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m1/s1 (1R,5R,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene 204.35 13889655 BXGC0003727 beta-Pinone C9H14O XZFDKWMYCUEKSS-UHFFFAOYSA-N CC1(C)C2CC1C(=O)CC2 InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3 6,6-dimethylbicyclo[3.1.1]heptan-2-one 138.21 32735 BXGC0003728 cis-2,8-Menthadien-2-ol C10H16O HAFJUULUJCSUEI-UHFFFAOYSA-N CC1CCC(C=C1O)C(C)=C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h6,8-9,11H,1,4-5H2,2-3H3 6-methyl-3-(prop-1-en-2-yl)cyclohex-1-en-1-ol 152.23 69528770 BXGC0003729 cis-p-2-Menthen-1-ol C10H18O NGXNAIZTJAUMGV-UHFFFAOYSA-N CC(C)(C)C1CCC(O)C=C1 InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h4,6,8-9,11H,5,7H2,1-3H3 4-tert-butylcyclohex-2-en-1-ol 154.25 141999 BXGC0003730 Guineensine C24H33NO3 FPMPOFBEYSSYDQ-AUVZEZIHSA-N CC(C)CNC(=O)\C=C\C=C\CCCCCC\C=C\C1=CC=C2OCOC2=C1 InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+ (2E,4E,12E)-13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide 383.52 6442405 CHEMBL404184 BXGC0003731 Hentriacontan-16-ol C31H64O CLDFUWPQRCVRHQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3 hentriacontan-16-ol 452.84 9548843 BXGC0003732 Hentriacontanol C31H64O ROOBHHSRWJOKSH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C31H64O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32/h32H,2-31H2,1H3 hentriacontan-1-ol 452.84 68345 BXGC0003733 Kaempferol 3-O-arabinosyl 7-O-rhamnoside C26H28O14 JIGYKOJSDSJFFW-WPHUGAQISA-N C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)25(36-9)37-12-6-13(29)16-14(7-12)38-23(10-2-4-11(28)5-3-10)24(19(16)32)40-26-21(34)18(31)15(8-27)39-26/h2-7,9,15,17-18,20-22,25-31,33-35H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25-,26-/m0/s1 3-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 564.49 60208850 BXGC0003734 m-Mentha-3(8),6-diene C10H16 WPOQYXKDKVBMSB-UHFFFAOYSA-N CC(C)=C1CCC=C(C)C1 InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5H,4,6-7H2,1-3H3 1-methyl-5-(propan-2-ylidene)cyclohex-1-ene 136.23 11040762 BXGC0003735 m-Methyl acetophenone C8H9AsNNaO4 ZJJFOTCYYMAOMX-UHFFFAOYSA-M [Na+].CC(=O)NC1=CC=CC(=C1)[As](O)([O-])=O InChI=1S/C8H10AsNO4.Na/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)14;/h2-5H,1H3,(H,10,11)(H2,12,13,14);/q;+1/p-1 sodium hydrogen (3-acetamidophenyl)arsonate 281.07 23673838 BXGC0003736 Monoterpenes C10H16 BQOFWKZOCNGFEC-UHFFFAOYSA-N CC1=CCC2C(C1)C2(C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 3,7,7-trimethylbicyclo[4.1.0]hept-3-ene 136.23 26049 CHEMBL506854 BXGC0003737 N-Butyophenone C10H12O FFSAXUULYPJSKH-UHFFFAOYSA-N CCCC(=O)C1=CC=CC=C1 InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 1-phenylbutan-1-one 148.2 10315 CHEMBL193524 BXGC0003738 N-Isobutyloctadeca-trans-2-trans-4-dienamide C22H41NO QQCGKIZHTJLRNN-NBRVCOCJSA-N [H]\C(CCCCCCCCCCCCC)=C(\[H])/C(/[H])=C(\[H])C(O)=NCC(C)C InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16+,19-18+ (2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienimidic acid 335.58 9974234 CHEMBL256217 BXGC0003739 9,10-Cyclo-2,4-menthanediol C10H18O2 NTSNDVXMQVLQPO-UHFFFAOYSA-N CC1CCC(O)(CC1O)C1CC1 InChI=1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3 1-cyclopropyl-4-methylcyclohexane-1,3-diol 170.25 73815131 BXGC0003740 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde C9H9NO4 XUVJDFTVUZWJIR-UHFFFAOYSA-N OCC1=CC=C(O)N1C1C=COC1=O InChI=1S/C9H9NO4/c11-5-6-1-2-8(12)10(6)7-3-4-14-9(7)13/h1-4,7,11-12H,5H2 3-[2-hydroxy-5-(hydroxymethyl)-1H-pyrrol-1-yl]-2,3-dihydrofuran-2-one 195.17 BXGC0003741 14-Hentriacontanol C31H64O ZXEVGDLZXWFDLA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC InChI=1S/C31H64O/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-31(32)29-27-25-23-21-19-14-12-10-8-6-4-2/h31-32H,3-30H2,1-2H3 hentriacontan-14-ol 452.85 85627141 BXGC0003742 Kaempferol 3-coumaroyl-triglucoside C33H40O20 QFSDWLPMRWDFID-CSNYLUTCSA-N C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,2 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 756.66 10652679 BXGC0003743 Kaempferol 3-feruloyl-triglucoside C43H50O25 UXCCDKZCOZHDSR-ICFZQDQRSA-N COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O.OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16.C16H20O9/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9;1-23-10-6-8(2-4-9(10)17)3-5-12(18)24-7-11-13(19)14(20)15(21)16(22)25-11/h1-6,14-15,17-18,20- 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy- 966.84 BXGC0003744 L-(-)-Homoserine C4H9NO3 UKAUYVFTDYCKQA-VKHMYHEASA-N N[C@@H](CCO)C(O)=O InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 (2S)-2-amino-4-hydroxybutanoic acid 119.12 12647 HSE CHEMBL11722 BXGC0003745 Legumin C21H21Cl3Na2O6 NEKNNCABDXGBEN-UHFFFAOYSA-L [Na+].[Na+].CC1=C(OCCCC([O-])=O)C=CC(Cl)=C1.[O-]C(=O)CCCOC1=C(Cl)C=C(Cl)C=C1 InChI=1S/C11H13ClO3.C10H10Cl2O3.2Na/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14;11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14;;/h4-5,7H,2-3,6H2,1H3,(H,13,14);3-4,6H,1-2,5H2,(H,13,14);;/q;;2*+1/p-2 disodium 4-(2,4-dichlorophenoxy)butanoate 4-(4-chloro-2-methylphenoxy)butanoate 521.73 165694 BXGC0003746 Pyrroline C4H7N RSEBUVRVKCANEP-UHFFFAOYSA-N C1CC=CN1 InChI=1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2 2,3-dihydro-1H-pyrrole 69.11 94395 BXGC0003747 Quercetin 3-coumaroyl-triglucoside C42H48O25 ONBXMQLXPJNDJV-LBKQXRQISA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O.O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C21H28O13.C21H20O12/c22-10-4-1-9(2-5-10)3-6-13(23)31-7-12-15(25)17(27)19(29)21(34-12)32-8-11-14(24)16(26)18(28)20(30)33-11;22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-6,11-12,14-22,24-30 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyp 952.82 BXGC0003748 Quercetin 3-feruloyl-triglucoside C43H50O26 XPLMPMNZBKCSDC-OFIFBVROSA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O.COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O InChI=1S/C22H30O14.C21H20O12/c1-32-11-6-9(2-4-10(11)23)3-5-14(24)33-7-13-16(26)18(28)20(30)22(36-13)34-8-12-15(25)17(27)19(29)21(31)35-12;22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h2-6,12-13,15-23 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one; [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy- 982.84 BXGC0003749 Quercetin 3-triglucoside C33H40O22 XXHSUYNZCSBPBG-GZIDCZEMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20- 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 788.66 5319886 BXGC0003750 cis-Epoxydihydrolinalool C10H18O2 BRHDDEIRQPDPMG-PSASIEDQSA-N CC(C)(O)[C@H]1CC[C@](C)(O1)C=C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1 2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol 170.25 6428573 CHEMBL2252948 BXGC0003751 Cyanide CN XFXPMWWXUTWYJX-UHFFFAOYSA-N [C-]#N InChI=1S/CN/c1-2/q-1 methylidyneazanidyl 26.02 5975 CYN 26984 BXGC0003752 delta-24-Cholesterol C27H44O AVSXSVCZWQODGV-DXMGKPOZSA-N C[C@H](CCC=C(C)C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1 (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 384.64 58104993 BXGC0003753 trans-Epoxydihydrolinalool C10H18O2 BRHDDEIRQPDPMG-UHFFFAOYSA-N CC(C)(O)C1CCC(C)(O1)C=C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3 2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol 170.25 22310 BXGC0003754 Mesocyanin C27H31ClO16 SGNFWBVNFUISGD-XACLPQKHSA-N Cl.[H][C@]1(CO)O[C@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC([O-])=C(O)C=C2)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C27H30O16.ClH/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9;/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33);1H/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27+;/m1. 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-oxidophenyl)-1?f?-chromen-1-ylium hydrochloride 646.98 20055084 BXGC0003755 Aldobiouronic acid C12H20O12 ZXJXQFVZRHATEK-UHFFFAOYSA-N OC1OC(COC2OC(OC=O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C12H20O12/c13-2-22-12-9(19)6(16)8(18)11(24-12)21-1-3-4(14)5(15)7(17)10(20)23-3/h2-12,14-20H,1H2 3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-2-yl formate 356.28 BXGC0003756 D-Glucuronic acid C6H10O7 AEMOLEFTQBMNLQ-AQKNRBDQSA-N [H]C1(O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1 (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 194.14 94715 CHEMBL496672 BXGC0003757 2-Methylpropan-2-ol C4H10O DKGAVHZHDRPRBM-UHFFFAOYSA-N CC(C)(C)O InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 2-methylpropan-2-ol 74.12 6386 DB03900 TBU CHEMBL16502 BXGC0003758 5-Ethoxythiazole C5H7NOS CAYSHAOATVWHSR-UHFFFAOYSA-N CCOC1=CN=CS1 InChI=1S/C5H7NOS/c1-2-7-5-3-6-4-8-5/h3-4H,2H2,1H3 5-ethoxy-1,3-thiazole 129.18 568152 BXGC0003759 6-Mercapto-hexan-1-ol C6H14OS UGZAJZLUKVKCBM-UHFFFAOYSA-N OCCCCCCS InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 6-sulfanylhexan-1-ol 134.24 560126 BXGC0003760 Acutissimin B C56H38O31 IGVSILAHFPDUTO-BSBPBZKASA-N [H][C@]1(C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O)C1=C(O)C2=C(O[C@@H]([C@@H](O)C2)C2=CC=C(O)C(O)=C2)C=C1O InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(2 (46R)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.13?,?2.02,2?.0?,1?.011,1?.023,2?.033,??.03?,3?]hexatetraconta-5 1206.88 BXGC0003761 Dimethyl sulfone C2H6O2S HHVIBTZHLRERCL-UHFFFAOYSA-N CS(C)(=O)=O InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 methanesulfonylmethane 94.13 6213 50026473 CHEMBL25028 BXGC0003762 Luteic acid C14H8O9 FLZGFQFYDGHWLR-UHFFFAOYSA-N OC(=O)C1=CC(O)=C(O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2 InChI=1S/C14H8O9/c15-5-2-4-7(11(19)9(5)17)8-3(13(20)21)1-6(16)10(18)12(8)23-14(4)22/h1-2,15-19H,(H,20,21) 3,4,8,9,10-pentahydroxy-6-oxo-6H-benzo[c]chromene-1-carboxylic acid 320.21 5319108 BXGC0003763 Methylisopropyl ketone C5H10O SYBYTAAJFKOIEJ-UHFFFAOYSA-N CC(C)C(C)=O InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 3-methylbutan-2-one 86.13 11251 CHEMBL3183920 BXGC0003764 p-Methylstyrene C9H10 JLBJTVDPSNHSKJ-UHFFFAOYSA-N CC1=CC=C(C=C)C=C1 InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3 1-ethenyl-4-methylbenzene 118.18 12161 CHEMBL3187064 BXGC0003765 Psidiolic acid C5H7NO3 ODHCTXKNWHHXJC-VKHMYHEASA-N OC(=O)[C@@H]1CCC(=O)N1 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 (2S)-5-oxopyrrolidine-2-carboxylic acid 129.11 7405 DB03088 PCA CHEMBL397976 BXGC0003766 Valolaginic acid C41H30O28 PSPMKMHPOPULBF-UHFFFAOYSA-N OC(C1C(CC(O)=O)C(=O)OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C3=C1C(=O)OC2C3O)C(O)=O InChI=1S/C41H30O28/c42-8-1-5-12(23(48)21(8)46)13-6(2-9(43)22(47)24(13)49)39(62)67-33-10(4-65-37(5)60)66-38(61)7(3-11(44)45)14(30(55)36(58)59)15-18-16(26(51)31(56)25(15)50)17-19-20(28(53)32(57)27(17)52)29(54)34(68-41(19)64)35(33)69-40(18)63/h1-2,7,10,14,29 2-[23-(carboxymethyl)-7,8,9,12,13,14,26,27,28,31,32,33,42-tridecahydroxy-4,17,22,36,40-pentaoxo-3,18,21,37,39-pentaoxaoctacyclo[23.13.3.13?,3?.02,2?.0?,1?.011,1?.02?,?1.03?,3?]dotetraconta-5,7,9,11,13,15,25(41),26,28,30,32,34-dodecaen-24-yl]-2-hydroxyacet 970.66 BXGC0003767 1,2,3-tri-O-Galloyl-beta-4C1-glucose C27H24O18 MACFXELYCBWKGT-VFTFQOQOSA-N OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 (2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate 636.47 5322038 BXGC0003768 1-O-Isopentyl-3-O-octadec-2-enoyl glycerol C26H50O4 HLPZZZJXJPXFIM-UHFFFAOYSA-N CCCCCCCCCCCCCCCC=CC(=O)OCC(O)COCCC(C)C InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3 2-hydroxy-3-(3-methylbutoxy)propyl octadec-2-enoate 426.68 85808201 BXGC0003769 2-(2'-Propenyl)-delta-1-piperideine C8H13N XWYDITRQXWMULZ-UHFFFAOYSA-N C=CCC1=NCCCC1 InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2H,1,3-7H2 6-(prop-2-en-1-yl)-2,3,4,5-tetrahydropyridine 123.2 BXGC0003770 2-O-Galloyl-(4S,6S)-gallagoyl-D-glucose C41H28O25 JMCHOJWVWCHHFC-MUAAPLJWSA-N O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OCC5=C(C(O)=C(O)C6=C5C4=C3C(=O)O6)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C41H28O25/c42-11-1-7(2-12(43)23(11)46)37(56)66-36-32(55)33-15(63-41(36)60)6-62-38(57)8-3-13(44)25(48)27(50)17(8)20-22-21-19-10(5-61-34(21)30(53)29(20)52)18(28(51)31(54)35(19)65-40(22)59)16-9(39(58)64-33)4-14(45)24(47)26(16)49/h1-4,15,32-33,36,41- (10S,11S,12R,13R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,35-trioxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,?.01?,1?.01?,2?.02?,3?.02?,33.032,3?]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaen-12-yl 3,4,5-trihydroxybenzoat 920.65 BXGC0003771 Catechin-(4->8)-gallocatechin C30H26O13 YJMNEZANCYQLJR-JNJHKLINSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C(C1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25?,27-,28+,29+/m0/s1 (2R,3S)-8-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 594.52 BXGC0003772 Corilagin C27H22O18 TUSDEZXZIZRFGC-XIGLUPEJSA-N O[C@@H]1[C@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2 InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 (1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate 634.45 73568 50242279 CHEMBL449392 BXGC0003773 Estriol C18H24O3 PROQIPRRNZUXQM-ZXXIGWHRSA-N [H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 (1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5-triene-5,13,14-triol 288.38 5756 DB04573 ESL 50410506 CHEMBL193482 BXGC0003774 Flavan-3-ol C23H20O10 BXDRTHBTGNNTEW-NHCUHLMSSA-N COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O InChI=1S/C23H20O10/c1-31-22-17(28)5-11(6-18(22)29)23(30)33-20-9-13-15(26)7-12(24)8-19(13)32-21(20)10-2-3-14(25)16(27)4-10/h2-8,20-21,24-29H,9H2,1H3/t20-,21-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate 456.4 467297 50296237 CHEMBL159433 BXGC0003775 Flavogallol C21H8O12 JTFOBWXMEHITKZ-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1O)C1=C(OC2=O)C(O)=C2OC(=O)C3=CC(O)=C(O)C4=C3C2=C1C(=O)O4 InChI=1S/C21H8O12/c22-5-1-3-7(14(26)12(5)24)9-11-10-8-4(2-6(23)13(25)16(8)33-21(11)30)20(29)32-18(10)15(27)17(9)31-19(3)28/h1-2,22-27H 4,5,6,12,18,19-hexahydroxy-10,14,21-trioxahexacyclo[14.6.2.02,11.03,?.013,23.02?,2?]tetracosa-1(23),2(11),3(8),4,6,12,16,18,20(24)-nonaene-9,15,22-trione 452.28 BXGC0003776 Flavones C15H10O2 VHBFFQKBGNRLFZ-UHFFFAOYSA-N O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H 2-phenyl-4H-chromen-4-one 222.24 10680 DB07776 FLN 50028962 CHEMBL275638 BXGC0003777 Friedelin C30H50O OFMXGFHWLZPCFL-UHFFFAOYSA-N CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3 4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one 426.72 244297 BXGC0003778 Hygrine C8H15NO ADKXZIOQKHHDNQ-MRVPVSSYSA-N CN1CCC[C@@H]1CC(C)=O InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1 1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one 141.21 440933 BXGC0003779 Lignan C23H28O10 XUCBEPRXAGBDCB-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC)C1C(C(O)=O)C(O)(CO)C(O)C2=CC(OC)=C(OC)C=C12 InChI=1S/C23H28O10/c1-29-14-8-12-13(9-15(14)30-2)21(25)23(28,10-24)19(22(26)27)18(12)11-6-16(31-3)20(33-5)17(7-11)32-4/h6-9,18-19,21,24-25,28H,10H2,1-5H3,(H,26,27) 3,4-dihydroxy-3-(hydroxymethyl)-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid 464.46 242024 CHEMBL1884256 BXGC0003780 Norhygrine C7H13NO ZAJDAGLJUKMNJL-UHFFFAOYSA-N CC(=O)CC1CCCN1 InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3 1-(pyrrolidin-2-yl)propan-2-one 127.18 45085262 BXGC0003781 Pelargonidin 3,5-di-O-glucoside C27H31O15 SLCKJKWFULXZBD-UHFFFAOYSA-O OCC1OC(OC2=CC(O)=CC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C(=[O+]3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1 7-hydroxy-2-(4-hydroxyphenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1?f?-chromen-1-ylium 595.53 4999763 BXGC0003782 Piperidines C6H14NO4 LXBIFEVIBLOUGU-UHFFFAOYSA-O OCC1[NH2+]CC(O)C(O)C1O InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1 3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-ium 164.18 44237242 BXGC0003783 Resins C30H50O11 ZLGIYFNHBLSMPS-ATJNOEHPSA-N OCCCCCC(O)C(O)CCCCCCCC(O)=O.C[C@@]1(CO)[C@H]2CC3([C@@H](CCC13)C(O)=O)[C@@H](O)C=C2C(O)=O InChI=1S/C15H20O6.C15H30O5/c1-14(6-16)9-5-15(11(17)4-7(9)12(18)19)8(13(20)21)2-3-10(14)15;16-12-8-4-6-10-14(18)13(17)9-5-2-1-3-7-11-15(19)20/h4,8-11,16-17H,2-3,5-6H2,1H3,(H,18,19)(H,20,21);13-14,16-18H,1-12H2,(H,19,20)/t8-,9-,10?,11-,14+,15?;/m0./s1 (2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,?]undec-8-ene-2,8-dicarboxylic acid; 9,10,15-trihydroxypentadecanoic acid 586.71 6850749 BXGC0003784 Sedridine C8H17NO GFKFBLJVPWRDEL-HTQZYQBOSA-N C[C@@H](O)C[C@H]1CCCCN1 InChI=1S/C8H17NO/c1-7(10)6-8-4-2-3-5-9-8/h7-10H,2-6H2,1H3/t7-,8-/m1/s1 (2R)-1-[(2R)-piperidin-2-yl]propan-2-ol 143.23 213522 BXGC0003785 Sitosterol beta-D-glucoside C35H62O6 YITHQYDRZAVJHB-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C InChI=1S/C35H62O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h20-33,36-39H,7-19H2,1-6H3 2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 578.86 BXGC0003786 cis-Chlorogenic acid C16H18O9 CWVRJTMFETXNAD-XYXZIBEBSA-N O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C/C2=CC=C(O)C(O)=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14-,16+/m1/s1 (1S,3R,4R,5R)-3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.31 1794425 BXGC0003787 Epifriedelin C30H50O OFMXGFHWLZPCFL-ACRUQRPVSA-N [H][C@@]12CCC(=O)[C@@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23+,24-,26-,27-,28+,29-,30+/m1/s1 (4S,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-one 426.72 15559350 BXGC0003788 Phlororrhizin C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one 436.41 6072 20875 CHEMBL245067 BXGC0003789 1,6-di-O-Galloylglucose C20H20O14 LYGRISUQIZNHGM-IVABAYMNSA-N [H][C@]1(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 484.37 440221 CHEMBL522251 BXGC0003790 6-Hydroxymusizin 8-O-glucoside C19H22O9 VJDBDVUFFPRHSF-JZXZQAMYSA-N CC(=O)C1=C(O)C2=C(C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1C InChI=1S/C19H22O9/c1-7-3-9-4-10(22)5-11(14(9)16(24)13(7)8(2)21)27-19-18(26)17(25)15(23)12(6-20)28-19/h3-5,12,15,17-20,22-26H,6H2,1-2H3/t12-,15-,17+,18-,19-/m1/s1 1-(1,6-dihydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one 394.37 100753 BXGC0003791 6-O-Galloylglucose C13H16O10 VGVDLJNNDOFWKT-JEUROIALSA-N O[C@@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 332.26 5317463 CHEMBL518124 BXGC0003792 Desoxyrhaponticin C21H24O8 MFMQRDLLSRLUJY-DXKBKAGUSA-N COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1 InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 404.41 5316606 CHEMBL113536 BXGC0003793 Magnesium oxalate C2MgO4 UHNWOJJPXCYKCG-UHFFFAOYSA-L [Mg++].[O-]C(=O)C([O-])=O InChI=1S/C2H2O4.Mg/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2 magnesium(2+) ion oxalate 112.32 68353 BXGC0003794 (+)-Hardwickiic acid C20H28O3 HHWOKJDCJVESIF-UHFFFAOYSA-N CC1CCC2(C)C(CCC=C2C(O)=O)C1(C)CCC1=COC=C1 InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22) 5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 316.43 15559627 BXGC0003795 Eucarvone C10H14O QNGQIURXCUHNAT-UHFFFAOYSA-N CC1=CC=CC(C)(C)CC1=O InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3 2,6,6-trimethylcyclohepta-2,4-dien-1-one 150.22 136330 BXGC0003796 Kaempferol 3-gluco-rhamnoside C27H30O15 GCOAXPKOKQXJAZ-VWSHSTKWSA-N C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C27H30O15/c1-9-17(31)21(35)25(38-8-15-18(32)20(34)22(36)26(37)41-15)27(39-9)42-24-19(33)16-13(30)6-12(29)7-14(16)40-23(24)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-22,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20-,21+,22+,25+,26+,27-/m0/s1 3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 594.52 BXGC0003797 Kaempferol 3-gluco-xyloside C26H28O15 ZCSGYFZGLZYNDP-MNMCUWBGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C26H28O15/c27-7-14-17(31)20(34)22(36)25(39-14)37-8-15-18(32)21(35)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17-,18+,20+,21-,22-,25-,26+/m1/s1 3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 580.49 101773473 BXGC0003798 Quercetin 3-gluco-xyloside C26H28O16 TWZRDBANAPYARM-MNMCUWBGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C26H28O16/c27-6-14-17(32)20(35)22(37)25(40-14)38-7-15-18(33)21(36)26(41-15)42-24-19(34)16-12(31)4-9(28)5-13(16)39-23(24)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-22,25-33,35-37H,6-7H2/t14-,15-,17-,18+,20+,21-,22-,25-,26+/m1/s1 3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 596.49 BXGC0003799 Cyanidin 3-xylosyl-rutinoside C32H39O19 PXIVKEXGRLABLR-VKXNBMMTSA-O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O InChI=1S/C32H38O19/c1-10-28(51-32-25(42)21(38)19(8-33)49-32)24(41)27(44)30(46-10)45-9-20-22(39)23(40)26(43)31(50-20)48-18-7-13-15(36)5-12(34)6-17(13)47-29(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-28,30-33,38-44H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,2 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 727.64 BXGC0003800 18-Hydroxyoctadecanoic acid C18H36O3 VLHZUYUOEGBBJB-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21) 18-hydroxyoctadecanoic acid 300.48 5282915 BXGC0003801 1-S-cis-Calamenene C15H22 PGTJIOWQJWHTJJ-STQMWFEESA-N CC(C)[C@@H]1CC[C@H](C)C2=CC=C(C)C=C12 InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1 (1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene 202.34 6429077 BXGC0003802 2,5-Dimethylstyrene C10H12 DBWWINQJTZYDFK-UHFFFAOYSA-N CC1=CC=C(C)C(C=C)=C1 InChI=1S/C10H12/c1-4-10-7-8(2)5-6-9(10)3/h4-7H,1H2,2-3H3 2-ethenyl-1,4-dimethylbenzene 132.2 16265 BXGC0003803 Oleanolic acid 3-acetate C32H50O4 RIXNFYQZWDGQAE-DFHVBEEKSA-N [H][C@@]1(CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C1(C)C)OC(C)=O InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1 (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 498.75 151202 50102741 CHEMBL486822 BXGC0003804 4'-Methylgenkwanin C17H14O5 LZERJKGWTQYMBB-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC)C=C2O1 InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 298.29 5281601 23413 CHEMBL350958 BXGC0003805 alpha-Fenchyl acetate C12H20O2 JUWUWIGZUVEFQB-UHFFFAOYSA-N CC(=O)OC1C2(C)CCC(C2)C1(C)C InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3 1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate 196.29 107217 CHEMBL3186375 BXGC0003806 beta-Amyrenone C30H48O LIIFBMGUDSHTOU-UHFFFAOYSA-N CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one 424.7 612782 BXGC0003807 beta-Thujene C10H16 GJYKUZUTZNTBEC-UHFFFAOYSA-N CC(C)C12CC1C(C)C=C2 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene 136.23 520384 BXGC0003808 Bornylene C10H16 KUKRLSJNTMLPPK-UHFFFAOYSA-N CC1(C)C2CCC1(C)C=C2 InChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4,6,8H,5,7H2,1-3H3 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene 136.23 10047 BXGC0003809 Carnosolic acid C20H28O5 XMKKZBYHMFTMOJ-UHFFFAOYSA-N CC(C)C1=CC2=C(C(O)=C1O)C1(CCCC(C)(C)C1CC2O)C(O)=O InChI=1S/C20H28O5/c1-10(2)11-8-12-13(21)9-14-19(3,4)6-5-7-20(14,18(24)25)15(12)17(23)16(11)22/h8,10,13-14,21-23H,5-7,9H2,1-4H3,(H,24,25) 5,6,9-trihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid 348.43 11566445 BXGC0003810 Cirsilion C17H14O7 IMEYGBIXGJLUIS-UHFFFAOYSA-N COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1OC InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one 330.29 160237 50025321 CHEMBL72637 BXGC0003811 cis-Myrtenol C10H18O LDWAIHWGMRVEFR-IWSPIJDZSA-N [H][C@]12C[C@]([H])([C@@]([H])(CO)CC1)C2(C)C InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m1/s1 [(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol 154.25 117419 BXGC0003812 delta-4-Carene C10H16 LGNSZMLHOYDATP-UHFFFAOYSA-N CC1CC2C(C=C1)C2(C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3 4,7,7-trimethylbicyclo[4.1.0]hept-2-ene 136.23 530422 BXGC0003813 Genkwanin C16H12O5 JPMYFOBNRRGFNO-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 284.26 5281617 50187658 CHEMBL210635 BXGC0003814 Hispiduloside C22H22O11 GCLAFEGUXXHIFT-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 462.4 13940617 BXGC0003815 Mesity alcohol C9H12O BPRYUXCVCCNUFE-UHFFFAOYSA-N CC1=CC(C)=C(O)C(C)=C1 InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3 2,4,6-trimethylphenol 136.19 10698 CHEMBL108930 BXGC0003816 Methylether C2H6O LCGLNKUTAGEVQW-UHFFFAOYSA-N COC InChI=1S/C2H6O/c1-3-2/h1-2H3 methoxymethane 46.07 8254 2F2 CHEMBL119178 BXGC0003817 Miltiorone C19H22O2 FEFAIBOZOKSLJR-UHFFFAOYSA-N CC(C)C1=CC2=C(C(=O)C1=O)C1=C(C=C2)C(C)(C)CCC1 InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3 8,8-dimethyl-2-(propan-2-yl)-3,4,5,6,7,8-hexahydrophenanthrene-3,4-dione 282.38 160142 50009219 CHEMBL45830 BXGC0003818 N-Methylrosmaricine C21H29NO4 RCODLXKABFVUOP-UHFFFAOYSA-N CNC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C InChI=1S/C21H29NO4/c1-10(2)11-9-12-13(16(24)15(11)23)21-8-6-7-20(3,4)18(21)17(14(12)22-5)26-19(21)25/h9-10,14,17-18,22-24H,6-8H2,1-5H3 3,4-dihydroxy-11,11-dimethyl-8-(methylamino)-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.01,1?.02,?]hexadeca-2,4,6-trien-15-one 359.47 330878 BXGC0003819 Neothujol C10H18O DZVXRFMREAADPP-UHFFFAOYSA-N CC(C)C12CC1C(C)C(O)C2 InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol 154.25 10550 BXGC0003820 Sabinyl acetate C12H18O2 PBWRFXQNNGSAQG-UHFFFAOYSA-N CC(C)C12CC1C(=C)C(C2)OC(C)=O InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3 4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-yl acetate 194.27 94266 BXGC0003821 Trimethylalkane C3H12Al SERFXIDXLAJMRQ-UHFFFAOYSA-N C.C.C.[Al] InChI=1S/3CH4.Al/h3*1H4; tris(methane) alumane 75.11 60207170 BXGC0003822 2-Hexen-4-olide C6H8O2 GOUILHYTHSOMQJ-UHFFFAOYSA-N CCC1OC(=O)C=C1 InChI=1S/C6H8O2/c1-2-5-3-4-6(7)8-5/h3-5H,2H2,1H3 5-ethyl-2,5-dihydrofuran-2-one 112.13 16997 BXGC0003823 Damascene C13H20O BGTBFNDXYDYBEY-FNORWQNLSA-N C\C=C\C(=O)C1=C(C)CCCC1(C)C InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+ (2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one 192.3 5374527 BXGC0003824 Lambertianin D C164H106O104 WZQCGDLPTFKQNG-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C(OC%10=CC(=CC(O)=C%10O)C(=O) InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)25 36-[5-({[36-(5-{[(36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3 3740.53 44460483 BXGC0003825 Anthracene C14H10 MWPLVEDNUUSJAV-UHFFFAOYSA-N C1=CC2=CC3=CC=CC=C3C=C2C=C1 InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H anthracene 178.23 8418 AN3 CHEMBL333179 BXGC0003826 Chrysophanol-9-anthrone C15H12O3 ZZBWSNKBZKPGAK-UHFFFAOYSA-N CC1=CC(O)=C2C(=O)C3=C(CC2=C1)C=CC=C3O InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3 1,8-dihydroxy-3-methyl-9,10-dihydroanthracen-9-one 240.26 68111 CHEMBL122196 BXGC0003827 Potassium binoxylate C2HKO4 JMTCDHVHZSGGJA-UHFFFAOYSA-M [K+].OC(=O)C([O-])=O InChI=1S/C2H2O4.K/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+1/p-1 potassium hydrogen oxalate 128.12 22141736 BXGC0003828 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid C30H48O4 MDZKJHQSJHYOHJ-LJJNEPIXSA-N [H][C@@]1(O)C[C@@]2(C)C([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(O)=O)C(C)(C)[C@]1([H])O InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21?,22-,23-,27+,28-,29-,30+/m1/s1 (4aS,6aS,6bR,10S,11R,12aR,12bR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 472.71 179482 BXGC0003829 7-O-Acetylhorminone C22H30O5 XDBVTCDGDQLEKG-QWDRYGJXSA-N CC(C)C1=C(O)C(=O)C2=C([C@@H](CC3C(C)(C)CCC[C@]23C)OC(C)=O)C1=O InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,25H,7-10H2,1-6H3/t13-,14?,22+/m1/s1 (4aS,9R)-6-hydroxy-1,1,4a-trimethyl-5,8-dioxo-7-(propan-2-yl)-1,2,3,4,4a,5,8,9,10,10a-decahydrophenanthren-9-yl acetate 374.47 BXGC0003830 Carnosic acid 12-methyl ether C21H30O4 LGAMCBOKOMIWEL-UHFFFAOYSA-N COC1=C(O)C2=C(CCC3C2C(CCC3(C)C)C(O)=O)C=C1C(C)C InChI=1S/C21H30O4/c1-11(2)14-10-12-6-7-15-17(16(12)18(22)19(14)25-5)13(20(23)24)8-9-21(15,3)4/h10-11,13,15,17,22H,6-9H2,1-5H3,(H,23,24) 5-hydroxy-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4-carboxylic acid 346.46 BXGC0003831 Horminone C20H28O4 YVSUCPNWDPTGKM-SEYFCWQZSA-N CC(C)C1=C(O)C(=O)C2=C([C@H](O)CC3C(C)(C)CCC[C@]23C)C1=O InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21,23H,6-9H2,1-5H3/t11-,12?,20+/m1/s1 (4bS,10R)-3,10-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione 332.43 BXGC0003832 19-Hydroxyroyleanone C20H28O4 DXYPTVWSUNHLCG-SVIJTADQSA-N CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1=O InChI=1S/C20H28O4/c1-11(2)14-16(22)12-6-7-13-19(3,10-21)8-5-9-20(13,4)15(12)18(24)17(14)23/h11,13,21,23H,5-10H2,1-4H3/t13-,19+,20-/m0/s1 (4bS,8S,8aR)-3-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione 332.43 BXGC0003833 Manool C20H34O CECREIRZLPLYDM-OQLBXJDTSA-N CC(O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19?,20+/m0/s1 5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol 290.48 92131 BXGC0003834 Olean-12-en-28-oic acid C30H48O2 MXEMKMNFLXVQBW-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCCC(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C30H48O2/c1-25(2)15-17-30(24(31)32)18-16-28(6)20(21(30)19-25)9-10-23-27(5)13-8-12-26(3,4)22(27)11-14-29(23,28)7/h9,21-23H,8,10-19H2,1-7H3,(H,31,32) 2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 440.71 619168 BXGC0003835 (+)-Royleanone C20H28O3 KZAPVZIQILABNM-RBZFPXEDSA-N [H][C@@]12CCC3=C(C(=O)C(O)=C(C(C)C)C3=O)[C@@]1(C)CCCC2(C)C InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/t13-,20-/m0/s1 (4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4-dione 316.43 CHEMBL1813341 BXGC0003836 Salvianolic acid K C27H24O13 AZOCLKLJIKZOLF-FPYGCLRLSA-N OC(C(OC1=CC=C(\C=C\C(=O)OC(CC2=CC=C(O)C(O)=C2)C(O)=O)C=C1O)C(O)=O)C1=CC=C(O)C(O)=C1 InChI=1S/C27H24O13/c28-16-5-1-14(10-18(16)30)11-22(26(35)36)39-23(33)8-3-13-2-7-21(20(32)9-13)40-25(27(37)38)24(34)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-32,34H,11H2,(H,35,36)(H,37,38)/b8-3+ 2-{4-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid 556.47 BXGC0003837 Salviol C20H30O2 PRYXPGFZVGZNBL-FPMRRHDISA-N CC(C)C1=C(O)C=C2C(CCC3C(C)(C)CC(O)C[C@]23C)=C1 InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14?,18?,20-/m1/s1 (4aS)-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-3,6-diol 302.45 5321088 BXGC0003838 Selin-11-en-4-ol C15H26O DPQYOKVMVCQHMY-MLGYPOCJSA-N CC(=C)C1CCC2(C)CCC[C@@](C)(O)C2C1 InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12?,13?,14?,15-/m1/s1 (1R)-1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol 222.37 6428433 BXGC0003839 5,11-Selinadiene C15H24 MOTCYZHGMCNNRH-UKRRQHHQSA-N [H][C@]1(CC[C@@]2(C)CCCC(C)=C2C1)C(C)=C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13H,1,5-10H2,2-4H3/t13-,15-/m1/s1 (2R,4aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene 204.36 10899741 BXGC0003840 2-Methylheptane C8H18 JVSWJIKNEAIKJW-UHFFFAOYSA-N CCCCCC(C)C InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3 2-methylheptane 114.23 11594 BXGC0003841 24-Methylcycloartenol C31H52O CIBNJPPYSPYHDB-UEBIAWITSA-N [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(C)=C(C)C)CC[C@H](O)C3(C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h22-26,32H,9-19H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 440.74 13920164 CHEMBL225817 BXGC0003842 Alkanes C5H14 WDQCHCWLIPRZMX-UHFFFAOYSA-N C.CCCC InChI=1S/C4H10.CH4/c1-3-4-2;/h3-4H2,1-2H3;1H4 butane; methane 74.16 94630 BXGC0003843 alpha-Hydroxybehenic acid C22H44O3 RPGJJWLCCOPDAZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25) 2-hydroxydocosanoic acid 356.58 193484 BXGC0003844 beta-Amyrin palmitate C46H80O2 VFSRKCNYYCXRGI-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC32C)C1(C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate 665.13 13915598 BXGC0003845 But-3-en-2-one C4H6O FUSUHKVFWTUUBE-UHFFFAOYSA-N CC(=O)C=C InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 but-3-en-2-one 70.09 6570 CHEMBL1600824 BXGC0003846 Calcium nitrate CaN2O6 ZCCIPPOKBCJFDN-UHFFFAOYSA-N [Ca++].[O-][N+]([O-])=O.[O-][N+]([O-])=O InChI=1S/Ca.2NO3/c;2*2-1(3)4/q+2;2*-1 calcium dinitrate 164.09 24963 CHEMBL3183960 BXGC0003847 Cyanidin 3-O-(6-O-cis-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside 5-O-beta-D-glucopyranoside C41H45O22 WBNFGIPSBMHEGF-OLWQACOESA-O OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C41H44O22/c42-13-26-30(49)33(52)36(55)39(60-26)58-24-11-19(45)10-23-20(24)12-25(37(57-23)17-4-7-21(46)22(47)9-17)59-41-38(63-40-35(54)31(50)27(14-43)61-40)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(44)6-2-16/h1-12,26-28,30-36,38-43,49-55H,13- 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth 889.78 BXGC0003848 Cyanidin 3-O-(6-trans-p-coumaroyl-2-O-beta-D-xylopyranosyl)-beta-D-glucopyranoside C35H35O17 MKFRVEBQJPDQQX-LEHVFQNWSA-O OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C35H34O17/c36-13-25-28(43)31(46)34(50-25)52-33-30(45)29(44)26(14-47-27(42)8-3-15-1-5-17(37)6-2-15)51-35(33)49-24-12-19-21(40)10-18(38)11-23(19)48-32(24)16-4-7-20(39)22(41)9-16/h1-12,25-26,28-31,33-36,43-46H,13-14H2,(H4-,37,38,39,40,41,42)/p+1/t25 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 727.64 BXGC0003849 1-Heptadecanol C17H36O GOQYKNQRPGWPLP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCO InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3 heptadecan-1-ol 256.47 15076 CHEMBL278989 BXGC0003850 Hexen-2-al C6H10O MBDOYVRWFFCFHM-UHFFFAOYSA-N CCCC=CC=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3 hex-2-enal 98.14 10460 BXGC0003851 Morroniside C17H26O11 YTZSBJLNMIQROD-DLLKOCMPSA-N COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2[C@H](C)OC(O)CC12 InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7?,9+,10?,11?,12+,13-,14+,16-,17-/m0/s1 methyl (1S,8S)-6-hydroxy-8-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate 406.38 25178022 CHEMBL2136065 BXGC0003852 Nigrin B C25H22N4O8 PVYJZLYGTZKPJE-UHFFFAOYSA-N COC1=CC=C(C(O)=C1OC)C1=C(N)C(=NC(C(O)=O)=C1C)C1=CC=C2C(=O)C(OC)=C(N)C(=O)C2=N1 InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid 506.47 5298 34650 CHEMBL11417 BXGC0003853 1-Nonadecanol C19H40O XGFDHKJUZCCPKQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCO InChI=1S/C19H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h20H,2-19H2,1H3 nonadecan-1-ol 284.52 80281 BXGC0003854 Pentenol C5H10O LQAVWYMTUMSFBE-UHFFFAOYSA-N OCCCC=C InChI=1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2 pent-4-en-1-ol 86.13 13181 BXGC0003855 Quercetin 3-O-2(g)-rhamnosyl-rutinoside C33H40O20 HKNBJSRIYRDSLB-MAWNCODISA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-, 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 756.66 11498684 CHEMBL4103957 BXGC0003856 Quercetin 3-O-neohesperidoside C27H30O16 DFNXNCCYQRPZMD-QBPMGZHBSA-N C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17+,18-,20-,21+,22+,25+,26-,27-/m0/s1 3-{[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 610.52 11968884 BXGC0003857 Cyanidin 3-rutinoside C27H31O15 USNPULRDBDVJAO-FXCAAIILSA-O [H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 595.53 441674 CHEMBL505251 BXGC0003858 Flourine F2 PXGOKWXKJXAPGV-UHFFFAOYSA-N FF InChI=1S/F2/c1-2 difluorane 38 24524 BXGC0003859 Sylvestrine C10H16 JWQKMEKSFPNAIB-UHFFFAOYSA-N CC(=C)C1CCC=C(C)C1 InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3 1-methyl-5-(prop-1-en-2-yl)cyclohex-1-ene 136.23 102625 BXGC0003860 5-Demethoxynobiletin C20H20O7 MNQMRHVEXBTNRO-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2 InChI=1S/C20H20O7/c1-22-14-7-6-11(8-16(14)23-2)15-10-13(21)12-9-17(24-3)19(25-4)20(26-5)18(12)27-15/h6-10H,1-5H3 2-(3,4-dimethoxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one 372.37 44584772 CHEMBL478762 BXGC0003861 Viridiflorene C15H24 WGTRJVCFDUCKCM-UHFFFAOYSA-N CC1CCC2=C(C)CCC3C(C12)C3(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3 1,1,4,7-tetramethyl-1H,1aH,2H,3H,5H,6H,7H,7aH,7bH-cyclopropa[e]azulene 204.35 89532 BXGC0003862 1,4-Dimethylnapthalene C12H12 APQSQLNWAIULLK-UHFFFAOYSA-N CC1=CC=C(C)C2=CC=CC=C12 InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 1,4-dimethylnaphthalene 156.22 11304 CHEMBL362076 BXGC0003863 11-Hydroxy-11-methylethyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one C15H24O3 FWLWCLDHPUPCHO-UHFFFAOYSA-N CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO InChI=1S/C15H24O3/c1-10-6-13(17)7-11(2)15(10)5-4-12(8-15)14(3,18)9-16/h6,11-12,16,18H,4-5,7-9H2,1-3H3 2-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one 252.35 73810597 BXGC0003864 2-(12-O-beta-D-glucosyl-11-hydroxy-11-methylethyl)-6,10-dimethylspiro[4.5]-dec-6-en-8-one C21H34O8 FSQYQQPZIHCQMQ-PNDTZLCJSA-N CC1CC(=O)C=C(C)C11CCC(C1)C(C)(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C21H34O8/c1-11-6-14(23)7-12(2)21(11)5-4-13(8-21)20(3,27)10-28-19-18(26)17(25)16(24)15(9-22)29-19/h6,12-13,15-19,22,24-27H,4-5,7-10H2,1-3H3/t12?,13?,15-,16-,17+,18-,19-,20?,21?/m1/s1 2-(2-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one 414.49 BXGC0003865 2-alpha-Ethoxydihydrophytuberin C19H32O5 WZOSFKXVOJBVII-UWAKZDDMSA-N CCO[C@@H]1C[C@@]2(C)OC[C@]3(C)CC[C@H](C[C@]23O1)C(C)(C)OC(C)=O InChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3/t14-,15+,17+,18-,19-/m1/s1 2-[(1R,3S,5R,8S,11R)-3-ethoxy-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.01,?]dodecan-11-yl]propan-2-yl acetate 340.45 23252256 BXGC0003866 2-beta-Ethoxydihydrophytuberin C19H32O5 WZOSFKXVOJBVII-QWXYKEQDSA-N CCO[C@H]1C[C@@]2(C)OC[C@]3(C)CC[C@H](C[C@]23O1)C(C)(C)OC(C)=O InChI=1S/C19H32O5/c1-7-21-15-11-18(6)19(24-15)10-14(16(3,4)23-13(2)20)8-9-17(19,5)12-22-18/h14-15H,7-12H2,1-6H3/t14-,15-,17+,18-,19-/m1/s1 2-[(1R,3R,5R,8S,11R)-3-ethoxy-5,8-dimethyl-2,6-dioxatricyclo[6.4.0.01,?]dodecan-11-yl]propan-2-yl acetate 340.45 23252201 BXGC0003867 22-Hydroxydocosanoic acid C22H44O3 IBPVZXPSTLXWCG-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25) 22-hydroxydocosanoic acid 356.59 5282922 BXGC0003868 24-Hydroxytetracosanoic acid C24H48O3 OVBKVWSHXDCSTK-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C24H48O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h25H,1-23H2,(H,26,27) 24-hydroxytetracosanoic acid 384.65 5312780 BXGC0003869 26-Hydroxyhexacosanoic acid C26H52O3 GGDUSUKUCOFETL-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29) 26-hydroxyhexacosanoic acid 412.7 5312785 BXGC0003870 28-Hydroxyoctacosanoic acid C28H56O3 DQDKWDYKDPDWMY-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C28H56O3/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(30)31/h29H,1-27H2,(H,30,31) 28-hydroxyoctacosanoic acid 440.75 5312786 BXGC0003871 4alpha,14alpha-Dimethylcholesta-8,24-dien-3beta-ol C29H48O KLZWTHGLLDRKHD-SGMLBUMVSA-N C[C@H](CCC=C(C)C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3 InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21+,22?,23?,26+,27+,28-,29+/m1/s1 (2S,5S,6S,11R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 412.69 BXGC0003872 6,10-Dimethylspiro[4.5]-dec-6-en-2,8-dione C12H16O2 OGDKSKNHHSXJNA-UHFFFAOYSA-N CC1CC(=O)C=C(C)C11CCC(=O)C1 InChI=1S/C12H16O2/c1-8-5-11(14)6-9(2)12(8)4-3-10(13)7-12/h5,9H,3-4,6-7H2,1-2H3 6,10-dimethylspiro[4.5]dec-6-ene-2,8-dione 192.25 591228 BXGC0003873 9-Hydroxynonanoic acid C9H18O3 AFZMICRBFKZNIH-UHFFFAOYSA-N OCCCCCCCCC(O)=O InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12) 9-hydroxynonanoic acid 174.24 138052 BXGC0003874 Acetyl dehydrorishitinol C17H22O2 IYWWINMILOVFBK-UHFFFAOYSA-N CC(=O)OC(C)(C)C1=CCC2=C(C1)C(C)=CC=C2C InChI=1S/C17H22O2/c1-11-6-7-12(2)16-10-14(8-9-15(11)16)17(4,5)19-13(3)18/h6-8H,9-10H2,1-5H3 2-(5,8-dimethyl-1,4-dihydronaphthalen-2-yl)propan-2-yl acetate 258.36 BXGC0003875 beta-2-Chaconine C39H63NO10 IBVPROGUDFDQRN-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-34(46)32(44)35(28(17-41)49-37)50-36-33(45)31(43)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 705.92 BXGC0003876 beta-Carotene-5,6-monoepoxide C40H56O RVCRIPILOFSMFG-UBYNCGHGSA-N C/C(/C=C/C=C(/C)\C=C/C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CCCC2(C)C InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24-,30-26+,31-17-,32-18+,33-21-,34-22- 2,2,6-trimethyl-1-[(1E,3Z,5E,7E,9E,11Z,13E,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane 552.87 BXGC0003877 cis-Neoxanthin C40H56O4 PGYAYSRVSAJXTE-FTLOKQSXSA-N [H]C(=C=C1C(C)(C)C[C@]([H])(O)C[C@@]1(C)O)C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(\C)/C(/[H])=C(\[H])[C@@]12O[C@]1(C)C[C@@]([H])(O)CC2(C)C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,3 (1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol 600.87 5282217 BXGC0003878 cis-Violaxanthin C40H56O4 SZCBXWMUOPQSOX-VPYIVGMTSA-N C/C(/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+ 6-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 600.87 6442428 BXGC0003879 Docosan-1-ol C22H46O NOPFSRXAKWQILS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3 docosan-1-ol 326.6 12620 DB00632 CHEMBL1200453 BXGC0003880 Eicosan-1-ol C20H42O BTFJIXJJCSYFAL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCO InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3 icosan-1-ol 298.55 12404 CHEMBL451717 BXGC0003881 Eicosyl ferulate C30H50O4 UBNJQWYYWIBSGN-GYHWCHFESA-N [H]\C(=C(/[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCCCC InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22- icosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 474.73 5317019 BXGC0003882 Isodityrosine C18H20N2O6 FWZXNPNHUWFOCM-LSLKUGRBSA-N N[C@@H](CC1=CC=C(OC2=C(O)C=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O InChI=1S/C18H20N2O6/c19-13(17(22)23)7-10-1-4-12(5-2-10)26-16-9-11(3-6-15(16)21)8-14(20)18(24)25/h1-6,9,13-14,21H,7-8,19-20H2,(H,22,23)(H,24,25)/t13-,14?/m0/s1 (2S)-2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenoxy]phenyl}propanoic acid 360.36 134162 BXGC0003883 Kaempferol 3-sophoroside-rhamnoside C33H40O20 WJOWWTKZKINDGK-AYXXPNGCSA-N C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-27(51-33-30(23(43)20(40)17(9-35)50-33)53-32-25(45)22(42)19(39)16(8-34)49-32)24(44)26(46)31(47-10)52-29-21(41)18-14(38)6-13(37)7-15(18)48-28(29)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-20,22-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19+,2 3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 756.66 BXGC0003884 Kaempferol 3-triglucoside 7-rhamnoside C39H50O25 CNFGSZGDPBXGDR-SOBISPGZSA-N C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C39H50O25/c1-11-21(43)26(48)32(54)38(58-11)59-14-6-15(42)20-16(7-14)60-34(12-2-4-13(41)5-3-12)35(25(20)47)64-39-33(55)29(51)24(46)19(63-39)10-57-37-31(53)28(50)23(45)18(62-37)9-56-36-30(52)27(49)22(44)17(8-40)61-36/h2-7,11,17-19,21-24,26-33,36-46 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydro 918.8 BXGC0003885 Lormetazepam C16H12Cl2N2O2 FJIKWRGCXUCUIG-UHFFFAOYSA-N CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1Cl InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one 335.19 13314 DB13872 CHEMBL22097 BXGC0003886 N-Demethyldiazepam C15H11ClN2O AKPLHCDWDRPJGD-UHFFFAOYSA-N ClC1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1 InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) 7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one 270.71 2997 DB14028 50027835 CHEMBL523 BXGC0003887 Nonacosanoic acid C29H58O2 IHEJEKZAKSNRLY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31) nonacosanoic acid 438.77 20245 BXGC0003888 Octacosanoic acid C28H56O2 UTOPWMOLSKOLTQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30) octacosanoic acid 424.74 10470 CHEMBL2261064 BXGC0003889 Octacosyl ferulate C38H66O4 PIGLOISSVVAGBD-NHQGMKOOSA-N [H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-36(39)37(34-35)41-2/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+ octacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 586.94 5743442 BXGC0003890 Octadecendioic acid C18H32O4 BNJOQKFENDDGSC-UHFFFAOYSA-L [O-]C(=O)CCCCCCCCCCCCCCCCC([O-])=O InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)/p-2 octadecanedioate 312.45 40510980 BXGC0003891 Octadecyl ferulate C28H46O4 SESLBPIXVOYQJJ-LSDHQDQOSA-N [H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCCCCCCCCCCCCCCCCCC InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3/b22-20+ octadecyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 446.67 5320256 CHEMBL1669148 BXGC0003892 Oxyglutinosone C14H20O3 WTKMNNYAWXFDHL-UHFFFAOYSA-N CC1C(O)C(=O)C=C2CCC(CC12O)C(C)=C InChI=1S/C14H20O3/c1-8(2)10-4-5-11-6-12(15)13(16)9(3)14(11,17)7-10/h6,9-10,13,16-17H,1,4-5,7H2,2-3H3 3,4a-dihydroxy-4-methyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 236.31 BXGC0003893 Phellogenic acid C22H42O4 DGXRZJSPDXZJFG-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26) docosanedioic acid 370.57 244872 BXGC0003894 Phospholipase C16H16F3NO2S ZIIUUSVHCHPIQD-UHFFFAOYSA-N CC1=CC(C)=C(C(C)=C1)S(=O)(=O)NC1=CC=CC(=C1)C(F)(F)F InChI=1S/C16H16F3NO2S/c1-10-7-11(2)15(12(3)8-10)23(21,22)20-14-6-4-5-13(9-14)16(17,18)19/h4-9,20H,1-3H3 2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide 343.36 761523 CHEMBL1394135 BXGC0003895 Risbitin C14H22O2 XSCYYIVXGBKTOC-GZZJDILISA-N [H]O[C@]1([H])C([H])([H])C2=C(C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H] InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1 (1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol 222.33 108064 BXGC0003896 Solanthrene C27H43N HKIXEELOHWFWNE-MRUWGKKBSA-N C[C@@H]1C2CC[C@H](C)CN2C2CC3C4CC=C5CCCCC5(C)C4CCC3(C)C12 InChI=1S/C27H43N/c1-17-8-11-23-18(2)25-24(28(23)16-17)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h9,17-18,20-25H,5-8,10-16H2,1-4H3/t17-,18+,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1 (16S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracos-4-ene 381.64 6430602 BXGC0003897 Solasodiene C27H41NO OYNIUJOJEWHJPN-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5C=CCCC5(C)C4CCC23C)OC11CCC(C)CN1 InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3 5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidine]-16,18-diene 395.62 495009 BXGC0003898 Tetracosanedioic acid C24H46O4 QXGVRGZJILVMDF-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C24H46O4/c25-23(26)21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(27)28/h1-22H2,(H,25,26)(H,27,28) tetracosanedioic acid 398.63 2724554 BXGC0003899 trans-Octen-2-al C8H14O LVBXEMGDVWVTGY-VOTSOKGWSA-N [H]\C(CCCCC)=C(\[H])C=O InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ (2E)-oct-2-enal 126.2 5283324 CHEMBL448058 BXGC0003900 Tritriacontanone C33H66O NJPSQBXYMKTWBI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O InChI=1S/C33H66O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(2)34/h3-32H2,1-2H3 tritriacontan-2-one 478.88 547869 BXGC0003901 Tuberoside F C52H86O23 WUEKEPWPDVRLTE-MDVINBTASA-N COC1(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O\C1=C/CC(C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C52H86O23/c1-20(19-67-46-39(62)38(61)35(58)30(17-53)72-46)8-11-32-52(6,66-7)45-29(70-32)15-26-24-10-9-23-14-28(27(55)16-51(23,5)25(24)12-13-50(26,45)4)71-49-44(75-48-41(64)37(60)34(57)22(3)69-48)42(65)43(31(18-54)73-49)74-47-40(63)36(59)33(56)21( 2-[(4-hydroxy-6-{[(6Z)-15-hydroxy-7-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy 1079.23 BXGC0003902 Tuberosin C20H18O5 ZBTYHECJEINCMD-QUCCMNQESA-N CC1(C)OC2=CC3=C(C=C2C=C1)[C@@]1(O)COC2=C(C=CC(O)=C2)[C@H]1O3 InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m1/s1 (1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.0?,?.01?,1?]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol 338.35 5318770 BXGC0003903 24(28)-Dehydromakisterone C28H44O7 XTSYLJLNVWBIFH-RPAREISOSA-N [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)[C@@](C)(O)[C@H](O)CC(=C)C(C)(C)O InChI=1S/C28H44O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-35H,1,7-11,13-14H2,2-6H3/t16?,18-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 (2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-2,15-dimethyl-14-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 492.64 BXGC0003904 Celosianin C39H38N2O21 VYAFZESLHLWKCS-AHJBFHQGSA-L OC[C@H]1OC(OC2=C(O)C=C3C(C[C@@H](C([O-])=O)[N+]3=C\C=C3/C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)=C2)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C/C2=CC=C(O)C=C2)C([O-])=O)[C@@H](O)[C@@H]1O InChI=1S/C39H40N2O21/c42-14-25-27(46)28(47)33(62-39-32(30(49)29(48)31(61-39)37(56)57)60-26(45)6-3-15-1-4-18(43)5-2-15)38(59-25)58-24-12-17-11-22(36(54)55)41(21(17)13-23(24)44)8-7-16-9-19(34(50)51)40-20(10-16)35(52)53/h1-9,12-13,20,22,25,27-33,38-39,42,46- (2S,4E)-4-{2-[(2S)-2-carboxylato-5-{[(3R,4S,5S,6R)-3-{[(3R,4S,5S,6S)-6-carboxylato-4,5-dihydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-1?f?-indol-1-ylium-1-yliden 870.72 BXGC0003905 Ecdysone C27H44O6 UPEZCKBFRMILAV-JMZLNJERSA-N C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 (1R,2R,4S,5R,7R,11S,14R,15R)-14-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one 464.63 19212 CHEMBL549300 BXGC0003906 Hexadeca-7,10,13-trienoic acid C16H26O2 KBGYPXOSNDMZRV-UHFFFAOYSA-N CCC=CCC=CCC=CCCCCCC(O)=O InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10H,2,5,8,11-15H2,1H3,(H,17,18) hexadeca-7,10,13-trienoic acid 250.38 2826712 BXGC0003907 Hexadecatrienoic acid C16H26O2 SZQQHKQCCBDXCG-UHFFFAOYSA-N CCCCCCCCCC=CC=CC=CC(O)=O InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-15H,2-9H2,1H3,(H,17,18) hexadeca-2,4,6-trienoic acid 250.38 182096 BXGC0003908 Pheophytin A C55H72N4O5 QRIBXHKKLNWYAT-PNKASSELSA-N CCC1=C(C)\C2=C\C3=N\C(=C/C4=N/C(/C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C4C)=C4/C(C(=O)OC)C(=O)C5=C(C)\C(=C\C1=N2)N=C45)\C(C)=C3C=C InChI=1S/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51H,1,14-25,27 methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.11?,13.11?,1?.02,?]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaene-3-ca 869.18 BXGC0003909 Phytylplastoquinol C28H48O2 SUFZKUBNOVDJRR-WGEODTKDSA-N CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=C(C)C(O)=C1 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1 2,3-dimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol 416.69 71768102 BXGC0003910 Polypodine B C27H44O8 GMFLGNRCCFYOKL-UHFFFAOYSA-N CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4(O)CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3 4,5,7,11-tetrahydroxy-2,15-dimethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 496.63 271604 BXGC0003911 2-Heptyl acetate C9H18O2 VJYWBLDDQZIGJI-UHFFFAOYSA-N CCCCCC(C)OC(C)=O InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3 heptan-2-yl acetate 158.24 80018 BXGC0003912 3-Methoxybenzaldehyde C8H8O2 WMPDAIZRQDCGFH-UHFFFAOYSA-N COC1=CC(C=O)=CC=C1 InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 3-methoxybenzaldehyde 136.15 11569 CHEMBL22585 BXGC0003913 4,4-Dimethyltricyclo[6.3.2.0]-trideca-8-ene-1-ol C15H24O AQWYRDGVUURYEI-UJHNXHIOSA-N [H][C@]1(C)C[C@@]2([H])C1(C)CCC1=CCCC2(O)CC1 InChI=1S/C15H24O/c1-11-10-13-14(11,2)8-5-12-4-3-7-15(13,16)9-6-12/h4,11,13,16H,3,5-10H2,1-2H3/t11-,13-,14?,15?/m0/s1 (2S,4S)-4,5-dimethyltricyclo[6.3.2.02,?]tridec-8-en-1-ol 220.35 BXGC0003914 beta-Muurolene C15H26 IHQBZSSZQWCOOB-DKUMPPAJSA-N [H][C@]12CC=C(C)C[C@@]1([H])[C@@H](CCC2C)C(C)C InChI=1S/C15H26/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,10,12-15H,6-9H2,1-4H3/t12?,13-,14+,15-/m0/s1 (4S,4aS,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene 206.37 BXGC0003915 Maslic acid C4H6O5 BJEPYKJPYRNKOW-UHFFFAOYSA-N OC(CC(O)=O)C(O)=O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9) 2-hydroxybutanedioic acid 134.09 525 92495 CHEMBL1455497 BXGC0003916 Methylfurfuryl alcohol C6H8O2 UABXUIWIFUZYQK-UHFFFAOYSA-N CC(O)C1=CC=CO1 InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3 1-(furan-2-yl)ethan-1-ol 112.13 107243 BXGC0003917 Orsellinic acid 2-O-beta-D-glucoside C14H18O9 AQLSLUZPCXWYQZ-UHFFFAOYSA-N CC1=CC(O)=CC(OC2OC(CO)C(O)C(O)C2O)=C1C(O)=O InChI=1S/C14H18O9/c1-5-2-6(16)3-7(9(5)13(20)21)22-14-12(19)11(18)10(17)8(4-15)23-14/h2-3,8,10-12,14-19H,4H2,1H3,(H,20,21) 4-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid 330.29 BXGC0003918 Palustrol C15H26O QWRTXOOFEHOROQ-UHFFFAOYSA-N CC1CCC2(O)C1C1C(CCC2C)C1(C)C InChI=1S/C15H26O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h9-13,16H,5-8H2,1-4H3 1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-4a-ol 222.37 110745 BXGC0003919 Procyanidin C30H26O13 HGVVOUNEGQIPMS-UHFFFAOYSA-N OC1C(O)C(OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)(OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C(O)=C1 InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2 2-(3,4-dihydroxyphenyl)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol 594.53 107876 BXGC0003920 Pterocarinin A C46H36O30 LXOYSAZBVCZIGP-UHFFFAOYSA-N OC1COC(O)(C(O)C1O)C1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C46H36O30/c47-12-1-8(2-13(48)26(12)53)41(65)73-18-7-71-42(66)9-3-14(49)27(54)31(58)19(9)20-10(4-15(50)28(55)32(20)59)43(67)74-37(18)39-38-25(46(70)40(64)30(57)17(52)6-72-46)24-23(45(69)75-38)22(34(61)36(63)35(24)62)21-11(44(68)76-39)5-16(51)29(56 10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(2,3,4,5-tetrahydroxyoxan-2-yl)-13,16-dioxatetracyclo[13.3.1.0?,1?.0?,11]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,?]nonadeca-1(15),2(7),3,5,16, 1068.76 BXGC0003921 Rugosin A C48H34O31 OMQLRKHSGHBOQC-UHFFFAOYSA-N OC(=O)C1=C(OC2=CC3=C(C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC2C(COC3=O)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C(O)C(O)=C1 InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)57)43(68)77-40-39-26(75-48(79-45(70)13-5-21(53)31(59)22(54)6-13)41(40)78-44(69)12-3-19(51)30(58)20(52)4-12)10-73-46(71)15-9-25(74-38-16(42(66)67)8-24(56)33(61)37(38)65)34(62)36(64)28(15)27-14(47(72)76-39)7-23(5 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl]oxy}benzoic acid 1106.77 BXGC0003922 Rugosin D C82H58O52 LELFYNPFJFAEND-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-6 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoy 1875.31 16130312 BXGC0003923 Rugosin E C75H54O48 PNNKYDFJHCUHIQ-UHFFFAOYSA-N OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(115-74(111)63(61)121-67(104)18-5-29(80)46(90)30(81)6-18)14-112-70(107)23-13-37(52(96)56(100)43(23)42-22(71(108)117-59)11-35(86)50(94)55(42)99)114-58-24(12-36(87)51(95)57(58)101)73(110)123 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 2-{[3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-triox 1723.2 BXGC0003924 Zonarene C15H24 FIAKMTRUEKZMNO-NBFOIZRFSA-N CC(C)C1=C2C=C(C)CCC2[C@@H](C)CC1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3/t12-,14?/m0/s1 (1S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene 204.35 6428488 BXGC0003925 3,5-Dimethylphenol C8H10O TUAMRELNJMMDMT-UHFFFAOYSA-N CC1=CC(O)=CC(C)=C1 InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3 3,5-dimethylphenol 122.16 7948 ERH CHEMBL191740 BXGC0003926 Calcium tartrate C4H4CaO6 GUPPESBEIQALOS-UHFFFAOYSA-L [Ca++].OC(C(O)C([O-])=O)C([O-])=O InChI=1S/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2 calcium 2,3-dihydroxybutanedioate 188.15 13725892 BXGC0003927 Methoxyl CH3O GRVDJDISBSALJP-UHFFFAOYSA-N C[O] InChI=1S/CH3O/c1-2/h1H3 methyloxidanyl 31.03 123146 BXGC0003928 Methylglutamic acid C6H8O4 AQYCMVICBNBXNA-UHFFFAOYSA-L CC(CCC([O-])=O)C([O-])=O InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 2-methylpentanedioate 144.13 22174061 BXGC0003929 Potassium oxide HK2O FZFYOUJTOSBFPQ-UHFFFAOYSA-M [OH-].[K+].[K+] InChI=1S/2K.H2O/h;;1H2/q2*+1;/p-1 dipotassium hydroxide 95.2 25520 BXGC0003930 Isorhamnetin 3,7-beta-D-diglucoside C28H32O17 ZYYJHXKSQKLEBL-QDYVESOYSA-N COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 640.54 5323537 BXGC0003931 31-Norcycloartenol C29H48O XZEUYTKSAYNYPK-TUHQVYAESA-N [H][C@@]12CC[C@]3([H])[C@@]4(C[C@]14CC[C@H](O)C2C)CC[C@]1(C)[C@H](CC[C@@]31C)[C@H](C)CCC=C(C)C InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21?,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 (1S,3R,6S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 412.69 102120876 BXGC0003932 31-Nordehydrolanosterol C28H44O KOCCENHALVMYOT-UTTOWGKWSA-N [H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CC=C1C2=CC[C@@]2([H])C(C)[C@@H](O)CC[C@]12C InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,14,19-20,22-24,26,29H,7,9,11-13,15-17H2,1-6H3/t19-,20?,22-,23+,24+,26+,27-,28+/m1/s1 (2S,5S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-5-ol 396.65 BXGC0003933 Androsterol C19H30O LYFPAZBMEUSVNA-CDVCEDLFSA-N [H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)C1CC[C@]1(C)CCCC21 InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h5,14-17,20H,3-4,6-12H2,1-2H3/t14-,15-,16?,17?,18-,19-/m0/s1 (2R,5S,10S,15S)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 274.44 BXGC0003934 Lutein ester C40H56O2 KBPHJBAIARWVSC-RTIVXWJOSA-N O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]2C(C)=CC(O)CC2(C)C)C(C)(C)C1 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.87 6433159 BXGC0003935 Taraxacine C15H14O3 BAHMQESJBKGPTE-UHFFFAOYSA-N CC1=CC(=O)C2=C(C)CC3OC(=O)C(C)=C3C=C12 InChI=1S/C15H14O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,13H,5H2,1-3H3 3,5,8-trimethyl-2H,7H,9H,9aH-azuleno[6,5-b]furan-2,7-dione 242.27 5241825 CHEMBL449951 BXGC0003936 Violaxanthin linoleate linolenate C76H114O6 XTQLPSFUMDUTBI-COOCWZOPSA-N CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)CC3(C)C)C(C)(C)C1 InChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22- (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan- 1123.71 BXGC0003937 alpha-Sitosterol C29H50O KZJWDPNRJALLNS-GGRCZSEBSA-N [H][C@@]12CC=C3C[C@H](O)CC[C@]3(C)C1CC[C@]1(C)[C@H](CCC21)[C@H](C)CC[C@@H](CC)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23-,24+,25-,26?,27?,28+,29-/m1/s1 (2R,5R,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 414.71 135299228 BXGC0003938 Hydrolase C31H38N4O7S TWURVFFNODFJBJ-UHFFFAOYSA-N CC(NC(=O)CCC(O)=O)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1 InChI=1S/C31H38N4O7S/c1-20(32-26(36)15-16-27(37)38)28(39)33-21(2)30(41)35-17-9-14-25(35)29(40)34-24(18-22-10-5-3-6-11-22)31(42)43-19-23-12-7-4-8-13-23/h3-8,10-13,20-21,24-25H,9,14-19H2,1-2H3,(H,32,36)(H,33,39)(H,34,40)(H,37,38) 3-[(1-{[1-(2-{[1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl}ethyl)carbamoyl]propanoic acid 610.72 3289209 BXGC0003939 Oleopalmitostearin C56H106O6 JOHGUOMDFLEFNX-RFBIWTDZSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(57)50-60-54(51-61-55(58)48-45-42-39-36-33-29-24-21-18-15-12-9-6-3)52-62-56(59)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25,27,54H,4-24,26,28-52H2,1-3H3/b27-25- 3-(hexadecanoyloxy)-2-{[(10Z)-2-oxononadec-10-en-1-yl]oxy}propyl octadecanoate 875.44 6850730 BXGC0003940 Oxalates C2H6N2O4 VQVRXZJXTLRRKU-UHFFFAOYSA-N [NH3+]OC(=O)C(=O)O[NH3+] InChI=1S/C2H6N2O4/c3-7-1(5)2(6)8-4/h3-4H3/q+2 diazaniumyl oxalate 122.08 6328935 BXGC0003941 Oxaluric acid C3H4N2O4 UWBHMRBRLOJJAA-UHFFFAOYSA-N OC(=N)N=C(O)C(O)=O InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9) 2-hydroxy-2-[(C-hydroxycarbonimidoyl)imino]acetic acid 132.07 456 BXGC0003942 Palmitodiolen C55H102O6 JFISYPWOVQNHLS-LBXGSASVSA-N CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26- 1-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate 859.39 25240174 BXGC0003943 Purine C5H4N4 KDCGOANMDULRCW-UHFFFAOYSA-N N1C=NC2=C1C=NC=N2 InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) 7H-purine 120.11 1044 CHEMBL302239 BXGC0003944 Verbascotetrose C24H42O21 DFKPJBWUFOESDV-UHFFFAOYSA-N OCC1OC(OCC2OC(OCC3OC(OCC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C24H42O21/c25-1-5-9(26)14(31)18(35)22(43-5)40-3-7-11(28)16(33)20(37)24(45-7)41-4-8-12(29)15(32)19(36)23(44-8)39-2-6-10(27)13(30)17(34)21(38)42-6/h5-38H,1-4H2 6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol 666.58 BXGC0003945 4-Hydroxybenzoyl glucose C13H16O8 XWTGDGASXRARSP-HMUNZLOLSA-N [H][C@]1(CO)O[C@@]([H])(OC(=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxybenzoate 300.26 14132342 CHEMBL482044 BXGC0003946 6'-Hydroxylutein C40H56O3 SYNAJGXENWULAN-TURNOCAQSA-N O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]2(O)C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1 InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-24,26,35-36,41-43H,25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t35-, (1S,4R)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol 584.87 BXGC0003947 8-Demethylthymonin C17H16O8 YKXZTXWDLQVGGK-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O1)C(O)=C(OC)C(O)=C2O InChI=1S/C17H16O8/c1-23-11-5-7(3-4-8(11)18)10-6-9(19)12-13(20)14(21)17(24-2)15(22)16(12)25-10/h3-5,10,18,20-22H,6H2,1-2H3 5,6,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 348.3 BXGC0003948 8-Methoxycirsilineol C19H18O8 UBZBPKARIHPOEC-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C19H18O8/c1-23-13-7-9(5-6-10(13)20)12-8-11(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one 374.34 181092 50412268 CHEMBL74272 BXGC0003949 Thymunic acid C10H14O MGSRCZKZVOBKFT-UHFFFAOYSA-N CC(C)C1=C(O)C=C(C)C=C1 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 5-methyl-2-(propan-2-yl)phenol 150.22 6989 IPB 50240432 CHEMBL29411 BXGC0003950 cis-trans-Farnesyl acetate C17H28O2 ZGIGZINMAOQWLX-HDVIWIBHSA-N [H]\C(CC\C(C)=C(\[H])COC(C)=O)=C(\C)CCC=C(C)C InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12- (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate 264.41 1551480 BXGC0003951 Kaempferol 3-(p-coumaroyl-glucoside) C30H26O13 DVGGLGXQSFURLP-VWMSDXGPSA-N O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 [(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 594.52 5320686 CHEMBL266564 BXGC0003952 2-Methylthio-3-isopropylpyrazine C8H12N2S MUSIVZZZFRJWGI-UHFFFAOYSA-N CSC1=C(N=CC=N1)C(C)C InChI=1S/C8H12N2S/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 2-(methylsulfanyl)-3-(propan-2-yl)pyrazine 168.26 106216 CHEMBL94724 BXGC0003953 3beta-Hydroxypregna-5,16-dien-20-one C21H30O2 YLFRRPUBVUAHSR-RRPFGEQOSA-N [H][C@@]12CC=C(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1 1-[(1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-7,13-dien-14-yl]ethan-1-one 314.47 92871 BXGC0003954 Dihydrobenzofuran C11H12O3 UXWAUYCFFCPXGC-UHFFFAOYSA-N CCOC(=O)C1CC2=CC=CC=C2O1 InChI=1S/C11H12O3/c1-2-13-11(12)10-7-8-5-3-4-6-9(8)14-10/h3-6,10H,2,7H2,1H3 ethyl 2,3-dihydro-1-benzofuran-2-carboxylate 192.21 3016413 BXGC0003955 Fenugrin A C23H26O3 SBNFWQZLDJGRLK-UHFFFAOYSA-N CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate 350.45 4767 CHEMBL1322884 BXGC0003956 Fenugrin E C9H10N2O2 XPFRXWCVYUEORT-UHFFFAOYSA-N NC(=O)NC(=O)CC1=CC=CC=C1 InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13) (2-phenylacetyl)urea 178.19 4753 DB01121 CHEMBL918 BXGC0003957 Furost-5-ene-3beta,22,26-triol C26H42O4 DJVDLKHAJBHWLE-MWIJGBPOSA-N C[C@H]1C2C(CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]1(O)CCCCO InChI=1S/C26H42O4/c1-16-23-22(30-26(16,29)10-4-5-13-27)15-21-19-7-6-17-14-18(28)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27-29H,4-5,7-15H2,1-3H3/t16-,18-,19?,20?,21?,22?,23?,24-,25-,26+/m0/s1 (6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-ene-6,16-diol 418.61 BXGC0003958 Gentianine C10H9NO2 DFNZYFAJQPLJFI-UHFFFAOYSA-N C=CC1=C2CCOC(=O)C2=CN=C1 InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2 5-ethenyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-one 175.18 354616 BXGC0003959 Neotigonenin C27H44O3 GMBQZIIUCVWOCD-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-ol 416.65 219836 BXGC0003960 Spirosta-3,5-diene C27H40O2 YEQBGJNMHDZXRG-SXPVLPHSSA-N C[C@H]1[C@H]2[C@H](CC3C4CC=C5C=CCC[C@]5(C)C4CC[C@]23C)O[C@]11CCC(C)CO1 InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17?,18-,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1 (2R,4'S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16',18'-diene 396.61 BXGC0003961 1,3-Diferuloylglycerol C23H24O9 PATJZXBBUQEFOY-UHFFFAOYSA-N COC1=CC(C=CC(=O)OCC(O)COC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3 2-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 444.44 67283061 BXGC0003962 8-Methoxycoumarin C10H8O3 ODRDTKMYQDXVGG-UHFFFAOYSA-N COC1=CC=CC2=C1OC(=O)C=C2 InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3 8-methoxy-2H-chromen-2-one 176.17 520130 CHEMBL503184 BXGC0003963 Dechlorodiazepam C16H14N2O PLZWYQYDWCXHTF-UHFFFAOYSA-N CN1C2=C(C=CC=C2)C(=NCC1=O)C1=CC=CC=C1 InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3 1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one 250.3 613843 50019266 CHEMBL73096 BXGC0003964 Ethyl beta-D-fructofuranoside C8H16O6 KQQFKZUGBOQKLW-OOJXKGFFSA-N [H][C@@]1(O)[C@@]([H])(CO)O[C@@](CO)(OCC)[C@@]1([H])O InChI=1S/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1 (2R,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol 208.21 11769694 BXGC0003965 Prolamine C4H9N RWRDLPDLKQPQOW-UHFFFAOYSA-N C1CCNC1 InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 pyrrolidine 71.12 31268 VES 50026437 CHEMBL22830 BXGC0003966 Uridine C9H12N2O6 DRTQHJPVMGBUCF-UHFFFAOYSA-N OCC1OC(C(O)C1O)N1C=CC(O)=NC1=O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16) 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione 244.2 1177 CHEMBL68846 BXGC0003967 Cyanidin 3-O-alpha-L-arabinoside C20H19O10 SBBFXSBQYRSIPP-PNYFIKQUSA-O OC[C@@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18+,20+/m0/s1 3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 419.36 BXGC0003968 Cyanidin 3-O-alpha-L-galactoside C21H21O11 RKWHWFONKJEUEF-KWLWEVDOSA-O OC[C@@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21+/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 449.38 92448832 BXGC0003969 Malvidin 3-alpha-L-galactoside C25H27O10 ALKNIMHUPXLKRN-GCSUUFGQSA-O COC1=C(C)C(C=C)=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2 InChI=1S/C25H26O10/c1-4-12-5-13(6-17(32-3)11(12)2)24-19(9-15-16(28)7-14(27)8-18(15)33-24)34-25-23(31)22(30)21(29)20(10-26)35-25/h4-9,20-23,25-26,29-31H,1,10H2,2-3H3,(H-,27,28)/p+1/t20-,21+,22+,23-,25-/m0/s1 2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 487.48 BXGC0003970 6-O-Benzoyl-alpha-D-glucose C13H16O7 MRDRXKCKIMVUHN-UHFFFAOYSA-N OC1OC(COC(=O)C2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2 (3,4,5,6-tetrahydroxyoxan-2-yl)methyl benzoate 284.26 12444643 BXGC0003971 Caffeic acid 3-glucoside C15H18O9 QOPSZFXPZWQLOG-VHCZEJTMSA-N [H]\C(=C(\[H])C1=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C(O)C=C1)C(O)=O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 (2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid 342.3 5281759 BXGC0003972 Leptosine C32H32N6O7S4 PZFMMBJJDMZAIP-UHFFFAOYSA-N CC(C)C12SSSSC3(C4OC56C(O)C7(C(NC8=CC=CC=C78)N5C(=O)C(CO)N(C)C6=O)C44C(NC5=CC=CC=C45)N3C1=O)C(=O)N2C InChI=1S/C32H32N6O7S4/c1-14(2)31-27(44)38-24-29(16-10-6-8-12-18(16)34-24)22(32(38,26(43)36(31)4)47-49-48-46-31)45-30-21(41)28(29)15-9-5-7-11-17(15)33-23(28)37(30)20(40)19(13-39)35(3)25(30)42/h5-12,14,19,21-24,33-34,39,41H,13H2,1-4H3 37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-(propan-2-yl)-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexaazadecacyclo[28.4.2.1?,1?.01,2?.02,1?.0?,?.01?,1?.012,1?.01?,2?.02?,2?]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone 740.89 157801 BXGC0003973 2-Hydroxy-3-methylbutanoic acid ethyl ester C7H14O3 IZRVEUZYBVGCFC-UHFFFAOYSA-N CCOC(=O)C(O)C(C)C InChI=1S/C7H14O3/c1-4-10-7(9)6(8)5(2)3/h5-6,8H,4H2,1-3H3 ethyl 2-hydroxy-3-methylbutanoate 146.18 520125 BXGC0003974 Ethyl 3-hydroxyisovalerate C5H10O3 AXFYFNCPONWUHW-UHFFFAOYSA-N CC(C)(O)CC(O)=O InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7) 3-hydroxy-3-methylbutanoic acid 118.13 69362 BXGC0003975 4-Vinlyphenol C8H8O FUGYGGDSWSUORM-UHFFFAOYSA-N OC1=CC=C(C=C)C=C1 InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 4-ethenylphenol 120.15 62453 4VP 50017833 CHEMBL349881 BXGC0003976 Asperuloside C18H22O11 IBIPGYWNOBGEMH-DILZHRMZSA-N CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23 InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 [(4S,7S,8S,11S)-2-oxo-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0?,11]undeca-1(10),5-dien-6-yl]methyl acetate 414.36 84298 CHEMBL461910 BXGC0003977 Monotropeoside C19H26O12 VHUNCYDAXJGCLO-AHMNSWSSSA-N [H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC=CC=C3C(=O)OC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11-,12+,13-,14+,15-,16-,18+,19-/m1/s1 methyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate 446.41 5315244 BXGC0003978 (+)-Verbenone C10H14O DCSCXTJOXBUFGB-UHFFFAOYSA-N CC1=CC(=O)C2CC1C2(C)C InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one 150.22 29025 BXGC0003979 Invertin C22H26N2O9 XQTWDDCIUJNLTR-CVHRZJFOSA-N O.[H][C@]1(C)C2=C(C(O)=CC=C2)C(=O)C2=C(O)[C@]3(O)C(=O)C(C(O)=N)=C(O)[C@@]([H])(N(C)C)[C@]3([H])[C@@]([H])(O)[C@]12[H] InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1 (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid hydrate 462.46 CHEMBL1200699 BXGC0003980 Verbenalol C11H14O5 ICLHTGIHDLYEDX-PPZZJSARSA-N [H][C@@]12[C@@H](C)CC(=O)[C@]1([H])C(=CO[C@H]2O)C(=O)OC InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1 methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate 226.23 12444745 BXGC0003981 2,6-Diaminopurine C5H6N6 MSSXOMSJDRHRMC-UHFFFAOYSA-N NC1=NC2=C(NC=N2)C(N)=N1 InChI=1S/C5H6N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H5,6,7,8,9,10,11) 7H-purine-2,6-diamine 150.14 30976 6AP 50208879 CHEMBL388596 BXGC0003982 5-Hydroxyuracil C4H4N2O3 OFJNVANOCZHTMW-UHFFFAOYSA-N OC1=CNC(=O)NC1=O InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9) 5-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione 128.09 73268 CHEMBL1561505 BXGC0003983 beta-Cyanoalanine C4H6N2O2 BXRLWGXPSRYJDZ-UHFFFAOYSA-N NC(CC#N)C(O)=O InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8) 2-amino-3-cyanopropanoic acid 114.1 13538 BXGC0003984 Convicine C10H15N3O8 JJWYIMQKLTVAGZ-SYCVNHKBSA-N NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC(=O)N1 InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1 6-amino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4-tetrahydropyrimidine-2,4-dione 305.24 88000 BXGC0003985 FR Fr KLMCZVJOEAUDNE-UHFFFAOYSA-N [Fr] InChI=1S/Fr francium 223 6328145 BXGC0003986 Kaempferol 3-rhamnosyl-(6''-acetyl)galactoside 7-rhamnoside C35H42O20 IFTOSMFHWXENQT-SYMHMSKTSA-N C[C@@H]1O[C@@H](O[C@H]2[C@@H](COC(C)=O)O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C35H42O20/c1-11-21(39)24(42)27(45)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)32(23(20)41)55-35-29(47)26(44)31(19(53-35)10-48-13(3)36)54-34-28(46)25(43)22(40)12(2)50-34/h4-9,11-12,19,21-22,24-29,31,33-35,37-40,42-47H,10H2,1-3H3/t1 [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate 782.7 BXGC0003987 Quercetin 3-(6''-acetyl-galactoside) 7-rhamnoside C29H32O17 QBFLREGYLMFMCL-DAYMEKKUSA-N C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m [(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate 652.55 102470786 BXGC0003988 Cellobiose C12H22O11 GUBGYTABKSRVRQ-QRZGKKJRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 342.3 10712 CBI CHEMBL1231670 BXGC0003989 Diethylstilbesterol C18H20O2 RGLYKWWBQGJZGM-UHFFFAOYSA-N CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3 4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol 268.35 3054 CHEMBL2135534 BXGC0003990 Hydroxylamine H3NO AVXURJPOCDRRFD-UHFFFAOYSA-N NO InChI=1S/H3NO/c1-2/h2H,1H2 hydroxylamine 33.03 787 HOA 50082140 CHEMBL1191361 BXGC0003991 Adenosine diphosphate-D-ribose C15H23N5O14P2 SRNWOUGRCWSEMX-MRUDJCSFSA-N NC1=NC=NC2=C1N=CN2C1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14?,15-/m1/s1 {[(2R,3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid 559.32 BXGC0003992 Imidazoleacrylic acid C6H6N2O2 LOIYMIARKYCTBW-OWOJBTEDSA-N OC(=O)\C=C\C1=CNC=N1 InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ (2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid 138.12 736715 DB01971 URO CHEMBL1236602 BXGC0003993 Uridine diphosphate C9H14N2O12P2 XCCTYIAWTASOJW-XVFCMESISA-N O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 [({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid 404.16 6031 DB03435 UDP 50118239 CHEMBL130266 BXGC0003994 2-Phenylethan-1-ol C8H10O WRMNZCZEMHIOCP-UHFFFAOYSA-N OCCC1=CC=CC=C1 InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 2-phenylethan-1-ol 122.16 6054 DB02192 PEL 85807 CHEMBL448500 BXGC0003995 3,7-Dimethyl-oct-1-ene-3,7-diol C10H20O2 SRPFYGUVQUDURC-UHFFFAOYSA-N CC(C)(O)CCCC(C)(O)C=C InChI=1S/C10H20O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5,11-12H,1,6-8H2,2-4H3 2,6-dimethyloct-7-ene-2,6-diol 172.27 120154 BXGC0003996 3-Oxo-beta-damascone C13H18O2 IVBOBZYOBZBYMI-AATRIKPKSA-N C\C=C\C(=O)C1=C(C)CC(=O)CC1(C)C InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6H,7-8H2,1-4H3/b6-5+ 4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-3-en-1-one 206.28 15624536 BXGC0003997 3-Oxo-olean-12-en-28-oic acid C30H46O3 FMIMFCRXYXVFTA-YUVMXPMLSA-N [H]C12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2([H])[C@@]3(C)CCC(=O)C(C)(C)C3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,27-,28+,29+,30-/m0/s1 (4aS,6aS,6bR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 454.7 470665 50165430 BXGC0003998 9-Hydroxymegastigma-4,6,7-trien-3-one C13H18O2 ZYHHDRRWYJNBAN-UHFFFAOYSA-N CC(O)C=C=C1C(C)=CC(=O)CC1(C)C InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3 4-(3-hydroxybut-1-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one 206.28 15624538 BXGC0003999 alpha-3-Oxo-damascone C13H18O2 CATMHDIEBOVJJJ-FYJFLYSWSA-N C\C=C\C(=O)[C@@H]1C(C)=CC(=O)CC1(C)C InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-7,12H,8H2,1-4H3/b6-5+/t12-/m0/s1 (4S)-4-[(2E)-but-2-enoyl]-3,5,5-trimethylcyclohex-2-en-1-one 206.28 BXGC0004000 3-Oxo-alpha-lonone C13H18O2 MLYOGKJJENFVJN-AATRIKPKSA-N CC(=O)\C=C\C1C(C)=CC(=O)CC1(C)C InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3/b6-5+ 3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one 206.28 5363685 BXGC0004001 Benzyl 6-O-beta-D-apiofuranosyl-beta-D-glucoside C18H26O10 NJMQSVWMCODQIP-FQXXIRCGSA-N OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1 (2R,3R,4S,5S,6R)-2-(benzyloxy)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol 402.39 14079045 CHEMBL3326712 BXGC0004002 Benzyl alcohol beta-D-rutinoside C19H28O10 SMUMBCREXHTKFN-VZOUQOBNSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3/t9-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1 (2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol 416.42 10549806 CHEMBL511744 BXGC0004003 beta-Phenylethanol beta-D-rutinoside C20H30O10 OKUGUNDXBGUFPA-OCGSKHJZSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3/t10-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1 (2S,3R,4R,5R,6R)-2-methyl-6-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol 430.45 11166301 BXGC0004004 Brevilagin I C34H24O24 AYNMLAODZDEPLH-ZJMIEWIGSA-N OC[C@H]1O[C@H]2OC(=O)C3=C(C4C(=O)C(O)(O)C(=O)C=C4C(=O)O[C@H]4[C@@H]1OC(=O)C1=CC(=O)C(O)(O)C(=O)C1C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]24)C(O)=C(O)C(O)=C3 InChI=1S/C34H24O24/c35-5-12-23-24-25(57-28(46)6-1-10(36)19(40)21(42)15(6)17-8(29(47)55-23)3-13(38)33(50,51)26(17)44)32(54-12)58-31(49)7-2-11(37)20(41)22(43)16(7)18-9(30(48)56-24)4-14(39)34(52,53)27(18)45/h1-4,12,17-18,23-25,32,35-37,40-43,50-53H,5H2/t12-, (1S,3R,4R,21R,22S)-10,10,14,15,16,28,28,32,33,34-decahydroxy-3-(hydroxymethyl)-2,5,20,23,38-pentaoxaheptacyclo[19.17.0.0?,22.0?,12.013,1?.02?,3?.031,3?]octatriaconta-7,13(18),14,16,25,31(36),32,34-octaen-6,9,11,19,24,27,29,37-octone 816.54 BXGC0004005 cis-Caftaric acid C13H12O9 SWGKAHCIOQPKFW-ADAMHKFESA-N [H]\C(=C(/[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)C(O)=O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2-/t10-,11+/m1/s1 (2S,3R)-2-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid 312.23 72551521 BXGC0004006 Dihydrofuran I C4H6O JKTCBAGSMQIFNL-UHFFFAOYSA-N C1CC=CO1 InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2 2,3-dihydrofuran 70.09 70934 BXGC0004007 Dihydroquercetin 3-rhamnoside C21H22O11 ZROGCCBNZBKLEL-MPRHSVQHSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 450.39 119258 CHEMBL486017 BXGC0004008 Elemol acetate C17H28O2 WVBWGEUOGUDKGD-UHFFFAOYSA-N CC(=O)OCC1CCC(C)(C=C)C(C(C)=C)C1(C)C InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-19-13(4)18)16(5,6)15(17)12(2)3/h8,14-15H,1-2,9-11H2,3-7H3 [4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate 264.4 108410 BXGC0004009 Epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin C45H38O18 PBYRKMXDROOXMU-XKDUFCMJSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C2O InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,4 (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 866.77 14237657 BXGC0004010 Epicatechin-(4beta->8)-epicatechin-(4beta->8)-catechin C45H38O18 MOJZMWJRUKIQGL-POEQRLLMSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H, (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 866.77 13752000 BXGC0004011 Luteoxanthin C40H56O4 YNNRPBRNWWIQPQ-OMSIYMKDSA-N C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 600.87 14251665 BXGC0004012 Malvidin 3-caffeoyl-glucoside C34H33O13 CTCAOGTXDRBMPF-UAWCLUNRSA-O COC1=C(C)C(C=C)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C34H32O13/c1-4-18-10-19(11-25(43-3)16(18)2)33-27(14-21-23(37)12-20(35)13-26(21)45-33)46-34-32(42)31(41)30(40)28(47-34)15-44-29(39)8-6-17-5-7-22(36)24(38)9-17/h4-14,28,30-32,34,40-42H,1,15H2,2-3H3,(H3-,35,36,37,38,39)/p+1/t28-,30-,31+,32-,34-/m1/s 3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 649.62 BXGC0004013 Malvidin 3-chlorogenic acid glucoside C41H43O18 HJDHBTCOFWRYMT-OJSDFYCZSA-O COC1=C(C)C(C=C)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)[C@]3(O)C[C@@H](O)[C@@H](O)[C@@H](C3)OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C41H42O18/c1-4-20-10-21(11-28(54-3)18(20)2)38-30(14-23-25(44)12-22(42)13-29(23)57-38)58-39-37(51)36(50)35(49)32(59-39)17-55-40(52)41(53)15-27(46)34(48)31(16-41)56-33(47)8-6-19-5-7-24(43)26(45)9-19/h4-14,27,31-32,34-37,39,46,48-51,53H,1,15-17H2,2- 3-{[(2S,3R,4S,5S,6R)-6-{[(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarbonyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 823.77 BXGC0004014 Oleanolic acid methyl ester C31H50O3 BTXWOKJOAGWCSN-UHFFFAOYSA-N COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2 InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3 methyl 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 470.74 122541 BXGC0004015 (-)-trans-Isomenth-5-en-2-ol C10H18O HHDDWVZSUIVNQG-GUBZILKMSA-N CC(C)[C@@H]1C[C@H](O)[C@@H](C)C=C1 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-5,7-11H,6H2,1-3H3/t8-,9-,10-/m0/s1 (1S,2S,5S)-2-methyl-5-(propan-2-yl)cyclohex-3-en-1-ol 154.25 BXGC0004016 1,2-Dimethyl-4-ethylbenzene C10H14 SBUYFICWQNHBCM-UHFFFAOYSA-N CCC1=CC(C)=C(C)C=C1 InChI=1S/C10H14/c1-4-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3 4-ethyl-1,2-dimethylbenzene 134.22 13629 BXGC0004017 1,3-Dimethyl-4-ethylbenzene C10H14 MEMBJMDZWKVOTB-UHFFFAOYSA-N CCC1=C(C)C=C(C)C=C1 InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3 1-ethyl-2,4-dimethylbenzene 134.22 13403 BXGC0004018 (S)-(+)-1-(p-Hydroxy-trans-cinnamoyl)-glycerol C12H14O5 YUQSZTOOHLGKGG-ZZXKWVIFSA-N [H]C(O)(CO)COC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+ 2,3-dihydroxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 238.24 5319874 BXGC0004019 2H-1,4-Benzoxazin-3(4H)-one C8H7NO2 QRCGFTXRXYMJOS-UHFFFAOYSA-N O=C1COC2=C(N1)C=CC=C2 InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10) 3,4-dihydro-2H-1,4-benzoxazin-3-one 149.15 72757 50438258 CHEMBL460153 BXGC0004020 5-Chloro-2-hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one beta-D-glucopyranoside C15H18ClNO9 KBVVPFFIPFKXPL-BOBQXRSHSA-N COC1=CC2=C(NC(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(Cl)=C1 InChI=1S/C15H18ClNO9/c1-23-5-2-6(16)9-7(3-5)24-15(13(22)17-9)26-14-12(21)11(20)10(19)8(4-18)25-14/h2-3,8,10-12,14-15,18-21H,4H2,1H3,(H,17,22)/t8-,10-,11+,12-,14+,15?/m1/s1 5-chloro-7-methoxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 391.76 BXGC0004021 2-Methylnaphthalene C11H10 QIMMUPPBPVKWKM-UHFFFAOYSA-N CC1=CC=C2C=CC=CC2=C1 InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3 2-methylnaphthalene 142.2 7055 50159241 CHEMBL195895 BXGC0004022 2-Methylpentan-3-one C6H12O HYTRYEXINDDXJK-UHFFFAOYSA-N CCC(=O)C(C)C InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3 2-methylpentan-3-one 100.16 11265 BXGC0004023 6,10,14-Trimethylpentadecan-2-one C18H36O WHWDWIHXSPCOKZ-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)=O InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3 6,10,14-trimethylpentadecan-2-one 268.48 10408 BXGC0004024 Aflatoxin C17H12O7 XWIYFDMXXLINPU-UHFFFAOYSA-N COC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)OCC1)C(=O)O2 InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,?.03,?.013,1?]icosa-1(12),2(9),4,10,13(18)-pentaene-17,19-dione 328.27 14421 BXGC0004025 Apigenidin C15H11O4 ZKMZBAABQFUXFE-UHFFFAOYSA-O OC1=CC=C(C=C1)C1=[O+]C2=C(C=C1)C(O)=CC(O)=C2 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)/p+1 5,7-dihydroxy-2-(4-hydroxyphenyl)-1?f?-chromen-1-ylium 255.25 441647 CHEMBL1197890 BXGC0004026 Bazzanene C15H24 YFLSTROSSKYYNK-GJZGRUSLSA-N CC1=CC[C@@](C)(CC1)[C@@]1(C)CCCC1=C InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15-/m0/s1 (4R)-1,4-dimethyl-4-[(1S)-1-methyl-2-methylidenecyclopentyl]cyclohex-1-ene 204.35 179421 BXGC0004027 Chelidonic acid C7H4O6 PBAYDYUZOSNJGU-UHFFFAOYSA-N OC(=O)C1=CC(=O)C=C(O1)C(O)=O InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12) 4-oxo-4H-pyran-2,6-dicarboxylic acid 184.1 7431 HLD BXGC0004028 Cyanidin 3-galactoside p-coumaric acid ester C30H27O13 QAOBEOXFSUJDJL-OROGXDDESA-O O[C@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26+,27+,28-,30-/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 595.53 16066719 BXGC0004029 Decan-2-ol C10H22O ACUZDYFTRHEKOS-UHFFFAOYSA-N CCCCCCCCC(C)O InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3 decan-2-ol 158.28 14254 CHEMBL46477 BXGC0004030 Ethyl methyl amine C3H9N LIWAQLJGPBVORC-UHFFFAOYSA-N CCNC InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3 ethyl(methyl)amine 59.11 12219 DB02396 ETN CHEMBL1232589 BXGC0004031 Fluorene C13H10 NIHNNTQXNPWCJQ-UHFFFAOYSA-N C1C2=CC=CC=C2C2=CC=CC=C12 InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 9H-fluorene 166.22 6853 9FL CHEMBL16236 BXGC0004032 Hept-4-en-2-ol C6H12O CKWLIPZHAXWCLG-ONEGZZNKSA-N C\C=C\CC(C)O InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-4,6-7H,5H2,1-2H3/b4-3+ (4E)-hex-4-en-2-ol 100.16 12577074 BXGC0004033 Isobehenic acid C22H44O2 HJVKLVGLKNGYGQ-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24) 20-methylhenicosanoic acid 340.59 5282603 BXGC0004034 Isorhamnetin 3-neohesperoside C28H32O16 QHLKSZBFIJJREC-SPSUIZEHSA-N [H][C@@]1(C)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(OC)=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 624.55 11664505 CHEMBL442566 BXGC0004035 Leucopelargonidin C15H14O6 FSVMLWOLZHGCQX-UHFFFAOYSA-N OC1C(O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C=C1 InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H 2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol 290.27 3286789 BXGC0004036 Nonal-N-2-ol C9H20O NGDNVOAEIVQRFH-UHFFFAOYSA-N CCCCCCCC(C)O InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3 nonan-2-ol 144.25 12367 CHEMBL454517 BXGC0004037 Octa-3-5-dien-2-one C8H12O LWRKMRFJEUFXIB-YTXTXJHMSA-N CC\C=C\C=C\C(C)=O InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+ (3E,5E)-octa-3,5-dien-2-one 124.18 5352876 BXGC0004038 Pent-1-en-2-ol C5H10O RTJBLRZRSVEQRH-UHFFFAOYSA-N CCCC(O)=C InChI=1S/C5H10O/c1-3-4-5(2)6/h6H,2-4H2,1H3 pent-1-en-2-ol 86.13 173840 BXGC0004039 trans-24-Methyl-23-dehydrolophenol C29H48O CTWRZEHGRSDRPG-UGTAPSEZSA-N [H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC=C(C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8,10,18,20-21,23-27,30H,9,11-17H2,1-7H3/t20-,21+,23-,24+,25?,26?,27+,28-,29+/m1/s1 (2S,5S,6S,7S,14R,15R)-14-[(2R)-5,6-dimethylhept-4-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 BXGC0004040 Xylene C24H30 MVZVDAGWAAZJPE-UHFFFAOYSA-N CC1=CC=C(C)C=C1.CC1=CC(C)=CC=C1.CC1=CC=CC=C1C InChI=1S/3C8H10/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h3*3-6H,1-2H3 1,2-xylene; 1,3-xylene; 1,4-xylene 318.5 6850715 BXGC0004041 (+)-Angelicoidenol C10H18O2 HLVIHBJQDKVEAL-UHFFFAOYSA-N CC1(C)C2CC(O)C1(C)CC2O InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3 1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-diol 170.25 535224 BXGC0004042 1-(4-O-beta-D-glucopyranosyl-3-methoxyphenyl)-3,5-dihydroxydecane C25H42O7 VFLYULAVOFVIAM-RRDRPCBCSA-N CCCCCC(C)CC(C)CCC1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 InChI=1S/C25H42O7/c1-5-6-7-8-16(2)13-17(3)9-10-18-11-12-19(20(14-18)30-4)31-25-24(29)23(28)22(27)21(15-26)32-25/h11-12,14,16-17,21-29H,5-10,13,15H2,1-4H3/t16?,17?,21-,22-,23+,24-,25-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-(3,5-dimethyldecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 454.6 BXGC0004043 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol C21H28O6 OELMAFBLFOKZJD-UHFFFAOYSA-N COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol 376.44 11068834 CHEMBL1087517 BXGC0004044 10-Dehydrogingerdione C21H30O4 NILVTWAPVHQVPS-PBYGQCEKSA-N CCCCCCCCCC(=O)\C=C(/O)\C=C/C1=CC(OC)=C(O)C=C1 InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-16,23-24H,3-10H2,1-2H3/b13-11-,19-16- (1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradeca-1,3-dien-5-one 346.46 5316450 BXGC0004045 10-Epizonarene C15H24 FIAKMTRUEKZMNO-OCCSQVGLSA-N [H][C@@]12CCC(C)=CC1=C(CC[C@H]2C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3/t12-,14+/m1/s1 (1R,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,7,8,8a-hexahydronaphthalene 204.35 10987383 BXGC0004046 10-Gingerdione C21H32O4 ZDFMHONYMPZGOT-MNDPQUGUSA-N CCCCCCCCCC(=O)\C=C(/O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-16,23-24H,3-11,13H2,1-2H3/b19-16- (3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-3-en-5-one 348.48 5317591 BXGC0004047 [10]-Shogaol C21H32O3 FADFGCOCHHNRHF-VAWYXSNFSA-N CCCCCCCCC\C=C\C(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+ (4E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one 332.48 6442612 CHEMBL24226 BXGC0004048 [12]-Gingerdiol C23H40O4 HWCBBIAYOKOIHB-UHFFFAOYSA-N CCCCCCCCCCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20-21,24-26H,3-13,15,18H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-diol 380.56 86196540 BXGC0004049 [14]-Gingerol C25H42O4 GLKIRXHYCSFCAM-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(26)20-23(27)17-15-21-16-18-24(28)25(19-21)29-2/h16,18-19,22,26,28H,3-15,17,20H2,1-2H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octadecan-3-one 406.6 24826453 BXGC0004050 [16]-Gingerol C27H46O4 PBVYYGQREMPCPL-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(28)22-25(29)19-17-23-18-20-26(30)27(21-23)31-2/h18,20-21,24,28,30H,3-17,19,22H2,1-2H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)icosan-3-one 434.65 24826530 BXGC0004051 2,2,4-Trimethylheptane C10H22 IIYGOARYARWJBO-UHFFFAOYSA-N CCCC(C)CC(C)(C)C InChI=1S/C10H22/c1-6-7-9(2)8-10(3,4)5/h9H,6-8H2,1-5H3 2,2,4-trimethylheptane 142.28 26839 BXGC0004052 (3R)-Acetoxy-(5S)-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decane C19H30O5 OEGIGAPIFHYJOL-DLBZAZTESA-N CCCCC[C@H](O)C[C@@H](CCC1=CC=C(O)C(OC)=C1)OC(C)=O InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3/t16-,17+/m0/s1 (3R,5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate 338.44 BXGC0004053 3-Phenyl benzaldehyde C13H10O KFKSIUOALVIACE-UHFFFAOYSA-N O=CC1=CC=CC(=C1)C1=CC=CC=C1 InChI=1S/C13H10O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-10H 3-phenylbenzaldehyde 182.22 121053 CHEMBL125657 BXGC0004054 4-Phenylbenzaldehyde C13H10O ISDBWOPVZKNQDW-UHFFFAOYSA-N O=CC1=CC=C(C=C1)C1=CC=CC=C1 InChI=1S/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H 4-phenylbenzaldehyde 182.22 76689 CHEMBL341478 BXGC0004055 [6]-Gingerdiol acetate methyl ether C20H32O5 MVMCYBCRYZSVDR-UHFFFAOYSA-N CCCCCC(CC(O)CCC1=CC(OC)=C(OC)C=C1)OC(C)=O InChI=1S/C20H32O5/c1-5-6-7-8-18(25-15(2)21)14-17(22)11-9-16-10-12-19(23-3)20(13-16)24-4/h10,12-13,17-18,22H,5-9,11,14H2,1-4H3 1-(3,4-dimethoxyphenyl)-3-hydroxydecan-5-yl acetate 352.47 11416878 BXGC0004056 6-Methylgingediacetate C22H34O6 QCJKXQWAFFZFLJ-UHFFFAOYSA-N CCCCCC(CC(CCC1=CC(OC)=C(OC)C=C1)OC(C)=O)OC(C)=O InChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3 3-(acetyloxy)-1-(3,4-dimethoxyphenyl)decan-5-yl acetate 394.5 5319662 BXGC0004057 6-Methylgingediol C18H30O4 HDNGHNOEMOMCKM-UHFFFAOYSA-N CCCCCC(O)CC(O)CCC1=CC(OC)=C(OC)C=C1 InChI=1S/C18H30O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15-16,19-20H,4-8,10,13H2,1-3H3 1-(3,4-dimethoxyphenyl)decane-3,5-diol 310.43 5319663 BXGC0004058 [8]-Shogaol C17H24O3 OQWKEEOHDMUXEO-UHFFFAOYSA-N CCCCCC=CC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one 276.37 11152 50240419 BXGC0004059 [9]-Gingerol C20H32O4 POEQJXMZRAIOBX-UHFFFAOYSA-N CCCCCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(14-16)24-2/h11,13-14,17,21,23H,3-10,12,15H2,1-2H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tridecan-3-one 336.47 24826452 CHEMBL4076508 BXGC0004060 Angelicoidenol 2-O-beta-D-glucopyranoside C16H28O7 AOHQEWBMTRLCSX-UHFFFAOYSA-N CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)CC2O InChI=1S/C16H28O7/c1-15(2)7-4-10(16(15,3)5-8(7)18)23-14-13(21)12(20)11(19)9(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3 2-({5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 332.39 23757177 BXGC0004061 beta-Sesquiphellandrol C15H24O UNSGLJWOHGSVLW-UHFFFAOYSA-N CC(CCC=C(C)C)C1CC(O)C(=C)C=C1 InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-9,12,14-16H,4-5,7,10H2,1-3H3 5-(6-methylhept-5-en-2-yl)-2-methylidenecyclohex-3-en-1-ol 220.35 71444825 BXGC0004062 Camphene-hydrate C10H18O PXRCIOIWVGAZEP-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1(C)O InChI=1S/C10H18O/c1-9(2)7-4-5-8(6-7)10(9,3)11/h7-8,11H,4-6H2,1-3H3 2,3,3-trimethylbicyclo[2.2.1]heptan-2-ol 154.25 101680 BXGC0004063 Cedorol C15H26O SVURIXNDRWRAFU-OGMFBOKVSA-N [H][C@@]1(C)CC[C@@]2([H])C(C)(C)[C@@]3([H])C[C@@]12CC[C@@]3(C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1 (1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,?]undecan-8-ol 222.37 65575 50430739 CHEMBL1974890 BXGC0004064 cis-[8]-Shogaol C19H28O3 LGZSMXJRMTYABD-MDZDMXLPSA-N CCCCCCC\C=C\C(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+ (4E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one 304.42 6442560 CHEMBL25893 BXGC0004065 cis-Selinen-4-ol C15H26O DPQYOKVMVCQHMY-KBUPBQIOSA-N [H][C@]1(CC[C@@]2(C)CCC[C@@](C)(O)[C@]2([H])C1)C(C)=C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,14-,15-/m1/s1 (1R,4aR,7R,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol 222.37 15560330 CHEMBL505457 BXGC0004066 cis-Sesquisabinene hydrate C15H26O IRDFGGRWKUKANK-CVSAEHQPSA-N CC(CCC=C(C)C)[C@]12CC1[C@](C)(O)CC2 InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15+/m1/s1 (2R,5S)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol 222.37 6428435 BXGC0004067 Ethyl isopropyl sulfide C5H12S NZUQQADVSXWVNW-UHFFFAOYSA-N CCSC(C)C InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 2-(ethylsulfanyl)propane 104.21 21228 BXGC0004068 Gingediacetate C21H32O6 PXBFKEHWQRAQQD-UHFFFAOYSA-N CCCCCC(CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O)OC(C)=O InChI=1S/C21H32O6/c1-5-6-7-8-18(26-15(2)22)14-19(27-16(3)23)11-9-17-10-12-20(24)21(13-17)25-4/h10,12-13,18-19,24H,5-9,11,14H2,1-4H3 3-(acetyloxy)-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetate 380.48 5317587 BXGC0004069 Glyoxal C2H2O2 LEQAOMBKQFMDFZ-UHFFFAOYSA-N O=CC=O InChI=1S/C2H2O2/c3-1-2-4/h1-2H oxaldehyde 58.04 7860 GXT CHEMBL1606435 BXGC0004070 Juniper camphor C15H26O STRABSCAWZINIF-UHFFFAOYSA-N CC(C)=C1CCC2(C)CCCC(C)(O)C2C1 InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h13,16H,5-10H2,1-4H3 1,4a-dimethyl-7-(propan-2-ylidene)-decahydronaphthalen-1-ol 222.37 521214 BXGC0004071 Methyl-[10]-gingerol C22H36O4 YCMYNWSNMYONMK-UHFFFAOYSA-N CCCCCCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1 InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-19(23)17-20(24)14-12-18-13-15-21(25-2)22(16-18)26-3/h13,15-16,19,23H,4-12,14,17H2,1-3H3 1-(3,4-dimethoxyphenyl)-5-hydroxytetradecan-3-one 364.52 BXGC0004072 Methyl-[10]-shogaol C22H34O3 KKRNHCNPKJGKDR-OUKQBFOZSA-N CCCCCCCCC\C=C\C(=O)CCC1=CC(OC)=C(OC)C=C1 InChI=1S/C22H34O3/c1-4-5-6-7-8-9-10-11-12-13-20(23)16-14-19-15-17-21(24-2)22(18-19)25-3/h12-13,15,17-18H,4-11,14,16H2,1-3H3/b13-12+ (4E)-1-(3,4-dimethoxyphenyl)tetradec-4-en-3-one 346.5 91721159 BXGC0004073 Methyl-[12]-gingerdiol C24H42O4 JPTWXRLYILAXIR-UHFFFAOYSA-N CCCCCCCCCCCC(O)CC(O)CCC1=CC(OC)=C(OC)C=C1 InChI=1S/C24H42O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21-22,25-26H,4-14,16,19H2,1-3H3 1-(3,4-dimethoxyphenyl)hexadecane-3,5-diol 394.59 86196543 BXGC0004074 Methyl-[12]-gingerol C24H40O4 JQRRCYHOIQUQPT-UHFFFAOYSA-N CCCCCCCCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1 InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-21(25)19-22(26)16-14-20-15-17-23(27-2)24(18-20)28-3/h15,17-18,21,25H,4-14,16,19H2,1-3H3 1-(3,4-dimethoxyphenyl)-5-hydroxyhexadecan-3-one 392.57 BXGC0004075 Methyl-[8]-gingerol C20H32O4 IKXQNPSOQKPFAU-UHFFFAOYSA-N CCCCCCCC(O)CC(=O)CCC1=CC=C(OC)C(OC)=C1 InChI=1S/C20H32O4/c1-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23-2)20(14-16)24-3/h11,13-14,17,21H,4-10,12,15H2,1-3H3 1-(3,4-dimethoxyphenyl)-5-hydroxydodecan-3-one 336.47 86217089 CHEMBL4098252 BXGC0004076 p-Mentha-1,5-dien-7-ol C10H16O QPHLFYOPLZARDQ-UHFFFAOYSA-N CC(C)C1CC=C(CO)C=C1 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-5,8,10-11H,6-7H2,1-2H3 [4-(propan-2-yl)cyclohexa-1,5-dien-1-yl]methanol 152.23 519721 BXGC0004077 Patchouli alcohol C15H26O GGHMUJBZYLPWFD-DUNKBJDJSA-N C[C@H]1CCC2(O)C(C)(C)C3CC[C@@]2(C)C1C3 InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14-,15?/m0/s1 (6S,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,?]undecan-3-ol 222.37 442384 BXGC0004078 Perillene C10H14O XNGKCOFXDHYSGR-UHFFFAOYSA-N CC(C)=CCCC1=COC=C1 InChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3 3-(4-methylpent-3-en-1-yl)furan 150.22 68316 BXGC0004079 trans-[6]-Shogaol C10H12O3 YHRYIGKHZVPXAD-UHFFFAOYSA-N COCOC(C=O)C1=CC=CC=C1 InChI=1S/C10H12O3/c1-12-8-13-10(7-11)9-5-3-2-4-6-9/h2-7,10H,8H2,1H3 2-(methoxymethoxy)-2-phenylacetaldehyde 180.2 13662207 BXGC0004080 Zerumbodienone C14H22O VBPVRSYPVFNWFV-MMQHEFTJSA-N CCC(=O)\C=C\[C@@H]1C(=C)CCCC1(C)C InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9,13H,2,5-7,10H2,1,3-4H3/b9-8+/t13-/m1/s1 (1E)-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]pent-1-en-3-one 206.32 25155606 BXGC0004081 Zingiberol C16H28O GMZKBWZWDAAWPI-UHFFFAOYSA-N CC(C)(O)CC1CCC2(C)CCCC(=C)C2C1 InChI=1S/C16H28O/c1-12-6-5-8-16(4)9-7-13(10-14(12)16)11-15(2,3)17/h13-14,17H,1,5-11H2,2-4H3 1-(4a-methyl-8-methylidene-decahydronaphthalen-2-yl)-2-methylpropan-2-ol 236.39 6455496 BXGC0004082 1(F)-beta-Fructosyl-sucrose C17H30O16 WKVUDSJSOXZCJX-VUOLFOLFSA-N OC[C@H]1O[C@@](O)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O InChI=1S/C17H30O16/c18-1-5-8(21)11(24)12(25)15(30-5)33-16(13(26)9(22)6(2-19)31-16)4-29-17(28)14(27)10(23)7(3-20)32-17/h5-15,18-28H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+,15-,16+,17+/m1/s1 (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 490.41 5459865 BXGC0004083 2,3-Dimethyl-5,6-dithia-bicyclo[2.1.1]-hexane-5-oxide C6H10S2 YKHZXLJBTAIXHG-UHFFFAOYSA-N CC1C2SC(S2)C1C InChI=1S/C6H10S2/c1-3-4(2)6-7-5(3)8-6/h3-6H,1-2H3 2,3-dimethyl-5,6-dithiabicyclo[2.1.1]hexane 146.27 85447654 BXGC0004084 31-Norlanostenol C29H50O IXVNEXDHXGHWLS-CNWMGSDUSA-N [H][C@@]12CCC3=C(CC[C@]4(C)[C@H](CC[C@@]34C)[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2C InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h19-23,26,30H,8-18H2,1-7H3/t20-,21?,22-,23+,26+,27+,28-,29+/m1/s1 (2S,5S,7S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 414.71 BXGC0004085 4alpha-Methylzymostenol C28H48O SCEZIHJVTBQOLS-LVELUJLUSA-N [H][C@@]12CCC3=C(CC[C@]4(C)C(CCC34)[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22?,23+,24?,26+,27-,28+/m1/s1 (2S,5S,6S,7S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 400.68 BXGC0004086 Alliospiroside A C38H60O12 SKHJNNFXCKTDBG-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3 2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-16'-oloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 708.88 3509806 BXGC0004087 Alliospiroside B C39H62O13 GHUUTEXYFBCKSM-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)50-36-34(32(45)30(43)26(15-40)49-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-16'-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 738.9 3710144 BXGC0004088 Allylpropyl sulfide C6H12S JMLIYQJQKZYHDQ-UHFFFAOYSA-N CCCSCC=C InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3 3-(propylsulfanyl)prop-1-ene 116.22 98781 BXGC0004089 cis-3,5-Diethyl-1,2,4-trithiolane C6H12S3 WQXXXHMEBYGSBG-OLQVQODUSA-N CC[C@H]1SS[C@@H](CC)S1 InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6+ (3R,5S)-3,5-diethyl-1,2,4-trithiolane 180.35 6431294 BXGC0004090 Dimethyl furan C6H8O FJSKXQVRKZTKSI-UHFFFAOYSA-N CC1=C(C)C=CO1 InChI=1S/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3 2,3-dimethylfuran 96.13 34337 CHEMBL108232 BXGC0004091 Eicosen-1-ol C20H40O ACJQRYKUUGFHPV-FMQUCBEESA-N CCCCCCCCCCCCCCCCCC\C=C\O InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h19-21H,2-18H2,1H3/b20-19+ (1E)-icos-1-en-1-ol 296.53 6365348 BXGC0004092 gamma-L-Glutamyl-S-(1-propenyl)-cysteine sulfoxide C11H18N2O6S LMNDKWXDMBGGAL-DGLWNAOESA-N C\C=C\S(=O)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+/t7-,8-,20?/m0/s1 (2S)-2-amino-4-{[(1R)-1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl]carbamoyl}butanoic acid 306.34 11174243 BXGC0004093 1-Hexadecenol C16H32O RHVMNRHQWXIJIS-WAYWQWQTSA-N CCCC\C=C/CCCCCCCCCCO InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5- (11Z)-hexadec-11-en-1-ol 240.42 5283305 BXGC0004094 Isopropyl propyl disulfide C6H14S2 YCBVTHJPQCNICU-UHFFFAOYSA-N CCCSSC(C)C InChI=1S/C6H14S2/c1-4-5-7-8-6(2)3/h6H,4-5H2,1-3H3 1-(propan-2-yldisulfanyl)propane 150.31 118529 BXGC0004095 Isopropyl propyl trisulfide C7H16S3 WXMVAYIYSNRPKO-UHFFFAOYSA-N CCCSSSCC(C)C InChI=1S/C7H16S3/c1-4-5-8-10-9-6-7(2)3/h7H,4-6H2,1-3H3 1-(2-methylpropyl)-3-propyltrisulfane 196.4 BXGC0004096 Kaempferol 3-O-sophoroside 7-O-glucuronide C33H38O22 BMGVSLWMOUPXTF-MYTTYURUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=C(C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48)/t14- (2S,3S,4S,5R,6S)-6-[(3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 786.64 101920703 BXGC0004097 Methyl-cis-propenyl disulfide C4H8S2 FUDUFCLRGSEHAJ-ARJAWSKDSA-N CSS\C=C/C InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3- (1Z)-1-(methyldisulfanyl)prop-1-ene 120.24 6164465 BXGC0004098 Methyl-cis-propenyl trisulfide C4H8S3 WPRUFZZPIFLBDG-ARJAWSKDSA-N CSSS\C=C/C InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3-4H,1-2H3/b4-3- 1-methyl-3-[(1Z)-prop-1-en-1-yl]trisulfane 152.3 5352691 BXGC0004099 Methylpropenyl trisulfide C4H8S3 WPRUFZZPIFLBDG-ONEGZZNKSA-N CSSS\C=C\C InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3-4H,1-2H3/b4-3+ 1-methyl-3-[(1E)-prop-1-en-1-yl]trisulfane 152.3 5352690 BXGC0004100 Neodecanoic acid C10H20O2 PKJSRUTWBDIWAR-UHFFFAOYSA-N CCC(C)(CCC(C)C)C(O)=O InChI=1S/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12) 2-ethyl-2,5-dimethylhexanoic acid 172.26 62817 CHEMBL3188877 BXGC0004101 cis-Propenyl propyl disulfide C6H12S2 AAPBYIVJOWCMGH-HYXAFXHYSA-N CCCSS\C=C/C InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- (1Z)-1-(propyldisulfanyl)prop-1-ene 148.29 5352908 BXGC0004102 cis-Propenyl propyl trisulfide C6H12S3 CKVNYTRYOFXVGM-HYXAFXHYSA-N CCCSSS\C=C/C InChI=1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3- 1-[(1Z)-prop-1-en-1-yl]-3-propyltrisulfane 180.35 5352694 BXGC0004103 trans-Propenyl propyl disulfide C6H12S2 AAPBYIVJOWCMGH-HWKANZROSA-N CCCSS\C=C\C InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ (1E)-1-(propyldisulfanyl)prop-1-ene 148.29 5320722 BXGC0004104 trans-Propenyl propyl trisulfide C6H12S3 CKVNYTRYOFXVGM-HWKANZROSA-N CCCSSS\C=C\C InChI=1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ 1-[(1E)-prop-1-en-1-yl]-3-propyltrisulfane 180.35 5352693 BXGC0004105 Quercetin 3-O-sophoroside 7-O-glucuronide C33H38O23 MBLCMVKVVNMTFV-FJZWYKRQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC2=C(OC3=C(C(O)=CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)/t (2S,3S,4S,5R,6S)-6-[(3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic a 802.64 BXGC0004106 Selenohomocystine C8H16N2O4Se2 NBQXBIDZPLKFHR-UHFFFAOYSA-N NC(CC[Se][Se]CCC(N)C(O)=O)C(O)=O InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) 2-amino-4-[(3-amino-3-carboxypropyl)diselanyl]butanoic acid 362.17 24496 BXGC0004107 Selenomethyl selenocysteine C4H9NO2Se XDSSPSLGNGIIHP-UHFFFAOYSA-N C[Se]CC(N)C(O)=O InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) (2R)-2-amino-3-(methylselanyl)propanoic acid 182.08 114835 BXGC0004108 Thiopropanal-s-oxide C3H6OS BAZSXBOAXJLRNH-UHFFFAOYSA-N CCC=S=O InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3 1-sulfinylidenepropane 90.14 441491 BXGC0004109 trans-3,5-Diethyl-1,2,4,-trithiolane C6H12S3 WQXXXHMEBYGSBG-PHDIDXHHSA-N CC[C@H]1SS[C@H](CC)S1 InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1 (3R,5R)-3,5-diethyl-1,2,4-trithiolane 180.35 6432398 BXGC0004110 Tuliposide A C11H18O8 SQRUWMQAWMLKPR-DZEUPHNYSA-N [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)C(=C)CCO)[C@]1([H])O InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxy-2-methylidenebutanoate 278.26 108011 CHEMBL1255769 BXGC0004111 Tuliposide B C11H18O9 KVRQQFBSAHPTAB-FUYPYFFWSA-N [H]C(O)(CO)C(=C)C(=O)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4-dihydroxy-2-methylidenebutanoate 294.26 441643 BXGC0004112 (11S,13)-Dihydro-8-deoxylactucin C15H18O4 SNIFBMIPCYBVSS-IGPXNYDSSA-N [H]C1CC(C)=C2C(=O)C=C(CO)[C@]2([H])[C@H]2OC(=O)C(C)C12 InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8?,10?,13-,14-/m0/s1 (9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 262.3 BXGC0004113 Cichoriolide A C15H20O3 WLJQSNNKIQSGBT-UHFFFAOYSA-N CC1=C2C3OC(=O)C(=C)C3CCC2(C)CCC1O InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3 8-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one 248.32 BXGC0004114 Lactupicrin methyl ester C25H28O8 LYTHENPWSABMLO-UHFFFAOYSA-N COC(=O)C(=C)C1C(O)C2C(CO)=CC(=O)C2=C(C)CC1(C)OC(=O)CC1=CC=C(O)C=C1 InChI=1S/C25H28O8/c1-13-11-25(3,33-19(29)9-15-5-7-17(27)8-6-15)22(14(2)24(31)32-4)23(30)21-16(12-26)10-18(28)20(13)21/h5-8,10,21-23,26-27,30H,2,9,11-12H2,1,3-4H3 methyl 2-[4-hydroxy-3-(hydroxymethyl)-6-{[2-(4-hydroxyphenyl)acetyl]oxy}-6,8-dimethyl-1-oxo-1,3a,4,5,6,7-hexahydroazulen-5-yl]prop-2-enoate 456.49 BXGC0004115 Norharman C11H8N2 AIFRHYZBTHREPW-UHFFFAOYSA-N N1C2=CC=CC=C2C2=C1C=NC=C2 InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H 9H-pyrido[3,4-b]indole 168.19 64961 NRH 50013811 CHEMBL275224 BXGC0004116 Ponticaepoxide C13H10O ZJMXHGIVVFPAJY-KHPPLWFESA-N CC#CC#CC#C\C=C/C1OC1C=C InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10- 2-ethenyl-3-[(1Z)-non-1-en-3,5,7-triyn-1-yl]oxirane 182.22 BXGC0004117 Sonchuside C C21H32O8 FTCASOKOHIRYPL-UHFFFAOYSA-N CC1C2CCC3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)=C3C2OC1=O InChI=1S/C21H32O8/c1-9-11-4-6-21(3)7-5-12(10(2)14(21)18(11)29-19(9)26)27-20-17(25)16(24)15(23)13(8-22)28-20/h9,11-13,15-18,20,22-25H,4-8H2,1-3H3 3,5a,9-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one 412.47 BXGC0004118 7-Demethyltangeretin C19H18O7 IPCCBZZCWJJFIF-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2OC InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-16(23-2)18(24-3)15(21)19(25-4)17(14)26-13/h5-9,21H,1-4H3 7-hydroxy-5,6,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 358.34 5318356 BXGC0004119 Synepherine C9H13NO2 YRCWQPVGYLYSOX-UHFFFAOYSA-N CNCC(O)C1=CC=C(O)C=C1 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 4-[1-hydroxy-2-(methylamino)ethyl]phenol 167.21 7172 DB09203 50102660 CHEMBL33720 BXGC0004120 Terpineolene C10H16 MOYAFQVGZZPNRA-UHFFFAOYSA-N CC(C)=C1CCC(C)=CC1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene 136.24 11463 CHEMBL454697 BXGC0004121 8-Hydroxy-6-methoxy-3-methyl-3,4-dihydroisocoumarin C11H12O4 AIFNAMVERSBWPS-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)OC(C)CC2=C1 InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3 8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one 208.21 93040 BXGC0004122 Apigenin 7-O-beta-D-galactomannoside C27H30O15 XDMJJZUUHWWITI-BSLWDVSHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-9-18-21(33)23(35)25(37)27(42-18)39-12-5-13(30)19-14(31)7-15(40-16(19)6-12)10-1-3-11(29)4-2-10/h1-7,17-18,20-30,32-37H,8-9H2/t17-,18-,20+,21-,22+,23+,24+,25-,26-,27-/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 594.52 BXGC0004123 Apigenin 7-O-beta-D-rutinoside C27H30O14 RPMNUQRUHXIGHK-PYXJVEIZSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 578.52 5282150 CHEMBL395990 BXGC0004124 cis-beta-Bergamotene C15H24 DGZBGCMPRYFWFF-RBSFLKMASA-N CC(C)=CCC[C@]1(C)[C@H]2C[C@@H]1C(=C)CC2 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m1/s1 (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane 204.35 21587486 BXGC0004125 Cyanidin 3,5-digalactoside C27H31O16 RDFLLVCQYHQOBU-KRHPSDBHSA-O OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19+,20+,21+,22+,23-,24-,26-,27-/m1/s1 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1?f?-chromen-1-ylium 611.53 5488735 BXGC0004126 Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside C43H49O24 LMVOIAASLVOPSW-BFROKHPDSA-O COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC5=CC6=C(C=C(O)C=C6O)[O+]=C5C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)=CC(OC)=C1O InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-27-34(52)37(55)41(65-27)61-14-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)39(57)43(67-29)64-26-12-19-21(46)10-18(44)11-23(19)63-40(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-39,41-4 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphe 949.83 BXGC0004127 Cyanidin 3-glucogalactoside C27H31O16 SOSQBIZNYUDNPG-HGHVJJQGSA-O OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20+,21+,22+,23-,24-,26-,27-/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 611.53 131751173 BXGC0004128 Dec-2-en-1-al C10H20O QOPYYRPCXHTOQZ-UHFFFAOYSA-N CCCCCCCC=CCO InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3 dec-2-en-1-ol 156.27 87630 BXGC0004129 Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside C30H32O19 VFPKOWDGODJQLU-QSIQYLALSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O InChI=1S/C30H32O19/c31-12-2-1-10(3-13(12)32)16-6-15(34)22-14(33)4-11(5-17(22)47-16)46-30-28(43)26(41)24(39)19(49-30)9-45-29-27(42)25(40)23(38)18(48-29)8-44-21(37)7-20(35)36/h1-6,18-19,23-33,38-43H,7-9H2,(H,35,36)/t18-,19-,23-,24-,25+,26+,27-,28-,29-,30-/m 3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid 696.56 BXGC0004130 Luteolin 7-O-beta-rutinoside C27H30O15 MGYBYJXAXUBTQF-GXJBOBLZSA-N C[C@@H]1O[C@@H](OC[C@H]2OC(OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27?/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 594.52 BXGC0004131 trans-Isoasarone C12H16O3 RKFAZBXYICVSKP-AATRIKPKSA-N COC1=CC(OC)=C(\C=C\C)C=C1OC InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+ 1,2,4-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene 208.25 636822 50240783 CHEMBL333306 BXGC0004132 Zosimin C19H20O5 JRIBPWOXWIRQOQ-GHAIFCDISA-N C\C=C(\C)C(=O)OC(C)(C)[C@H]1OC2=C(C1)C1=C(C=C2)C=CC(=O)O1 InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1 2-[(8S)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl]propan-2-yl (2Z)-2-methylbut-2-enoate 328.36 6436246 CHEMBL1324067 BXGC0004133 2,10-Di-(gamma,gamma-dimethylallyl)-glycinol C25H28O5 ZAAKSBRPXNODLV-LOSJGSFVSA-N [H][C@@]12OC3=C(C=CC(O)=C3CC=C(C)C)[C@]1(O)COC1=C2C=C(CC=C(C)C)C(O)=C1 InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18-22(12-21(16)27)29-13-25(28)19-9-10-20(26)17(8-6-15(3)4)23(19)30-24(18)25/h5-6,9-12,24,26-28H,7-8,13H2,1-4H3/t24-,25+/m0/s1 (1S,10S)-4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol 408.49 10341413 BXGC0004134 4-(gamma,gamma-Dimethylallyl)-phaseollidin C25H28O4 HOGHBEDTLGAJAS-CPJSRVTESA-N [H][C@@]12COC3=C(CC=C(C)C)C(O)=CC=C3[C@]1([H])OC1=C2C=CC(O)=C1CC=C(C)C InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1 (1R,10R)-6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol 392.49 21141346 CHEMBL564141 BXGC0004135 Irigenin C18H16O8 TUGWPJJTQNLKCL-UHFFFAOYSA-N COC1=CC(=CC(O)=C1OC)C1=COC2=CC(O)=C(OC)C(O)=C2C1=O InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3 5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one 360.31 5464170 CHEMBL487013 BXGC0004136 4alpha-Methylstigmasta-7Z,24(28)-dien-3beta-ol C30H50O LPZCCMIISIBREI-PTPRGPRFSA-N C\C=C(/C(C)C)CC[C@@H](C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24?,25?,26?,27?,28+,29-,30+/m1/s1 (2S,5S,6S,15R)-2,6,15-trimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 426.72 5281933 BXGC0004137 N-Acetylglucosamine C8H15NO6 OVRNDRQMDRJTHS-RTRLPJTCSA-N CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide 221.21 439174 CHEMBL240524 BXGC0004138 Glycerol sinapate C36H38O15 FEUWBELGELLWPV-UHFFFAOYSA-N COC1=CC(C=CC(=O)OCC(COC(=O)C=CC2=CC(OC)=C(O)C(OC)=C2)OC(=O)C=CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O InChI=1S/C36H38O15/c1-43-25-13-21(14-26(44-2)34(25)40)7-10-31(37)49-19-24(51-33(39)12-9-23-17-29(47-5)36(42)30(18-23)48-6)20-50-32(38)11-8-22-15-27(45-3)35(41)28(16-22)46-4/h7-18,24,40-42H,19-20H2,1-6H3 1,3-bis({[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})propan-2-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 710.69 BXGC0004139 Sperminidine C7H19N3 ATHGHQPFGPMSJY-UHFFFAOYSA-N NCCCCNCCCN InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 (4-aminobutyl)(3-aminopropyl)amine 145.25 1102 DB03566 SPD 50009353 CHEMBL19612 BXGC0004140 3,5-Dimethyl-1,2,4-trithiolane C4H8S3 HFRUNLRFNNTTPQ-UHFFFAOYSA-N CC1SSC(C)S1 InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3 3,5-dimethyl-1,2,4-trithiolane 152.3 32033 BXGC0004141 Dipropyl disulfide C6H14S2 ALVPFGSHPUPROW-UHFFFAOYSA-N CCCSSCCC InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 1-(propyldisulfanyl)propane 150.31 12377 BXGC0004142 1,3-Dithiane C4H8S2 WQADWIOXOXRPLN-UHFFFAOYSA-N C1CSCSC1 InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2 1,3-dithiane 120.24 10451 BXGC0004143 1,4-Dithiane C4H8S2 LOZWAPSEEHRYPG-UHFFFAOYSA-N C1CSCCS1 InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2 1,4-dithiane 120.24 10452 CHEMBL3183037 BXGC0004144 Heptanal C7H14O FXHGMKSSBGDXIY-UHFFFAOYSA-N CCCCCCC=O InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3 heptanal 114.19 8130 50028829 CHEMBL18104 BXGC0004145 2,3-Heptanedione C7H12O2 FJPGAMCQJNLTJC-UHFFFAOYSA-N CCCCC(=O)C(C)=O InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3 heptane-2,3-dione 128.17 60983 22769 CHEMBL364588 BXGC0004146 3,4-Heptanedione C7H12O2 LBCCPKFTHIBIKU-UHFFFAOYSA-N CCCC(=O)C(=O)CC InChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-5H2,1-2H3 heptane-3,4-dione 128.17 83671 BXGC0004147 Heptanoic acid C7H14O2 MNWFXJYAOYHMED-UHFFFAOYSA-N CCCCCCC(O)=O InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) heptanoic acid 130.18 8094 DB02938 SHV CHEMBL320358 BXGC0004148 Methyl heptanoate C8H16O2 XNCNNDVCAUWAIT-UHFFFAOYSA-N CCCCCCC(=O)OC InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3 methyl heptanoate 144.21 7826 BXGC0004149 1-Heptanol C7H16O BBMCTIGTTCKYKF-UHFFFAOYSA-N CCCCCCCO InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 heptan-1-ol 116.2 8129 HE4 CHEMBL273459 BXGC0004150 Heptyl acetate C9H18O2 ZCZSIDMEHXZRLG-UHFFFAOYSA-N CCCCCCCOC(C)=O InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3 heptyl acetate 158.24 8159 CHEMBL2228455 BXGC0004151 2-Heptanone C7H14O CATSNJVOTSVZJV-UHFFFAOYSA-N CCCCCC(C)=O InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 heptan-2-one 114.19 8051 HTX 50028842 CHEMBL18893 BXGC0004152 3-Heptanol C7H16O RZKSECIXORKHQS-UHFFFAOYSA-N CCCCC(O)CC InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 heptan-3-ol 116.2 11520 CHEMBL452729 BXGC0004153 3-Heptanone C7H14O NGAZZOYFWWSOGK-UHFFFAOYSA-N CCCCC(=O)CC InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3 heptan-3-one 114.19 7802 BXGC0004154 (Z)-4-Heptenal C7H12O VVGOCOMZRGWHPI-ARJAWSKDSA-N CC\C=C/CCC=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3- (4Z)-hept-4-enal 112.17 5362814 BXGC0004155 (E)-4-Hepten-2-one C7H12O VQKIKHHXFHNXJT-SNAWJCMRSA-N CC\C=C\CC(C)=O InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h4-5H,3,6H2,1-2H3/b5-4+ (4E)-hept-4-en-2-one 112.17 5363123 BXGC0004156 1,1,1,3,3,3-Hexachloro-2-propanone C3Cl6O DOJXGHGHTWFZHK-UHFFFAOYSA-N ClC(Cl)(Cl)C(=O)C(Cl)(Cl)Cl InChI=1S/C3Cl6O/c4-2(5,6)1(10)3(7,8)9 hexachloropropan-2-one 264.75 8303 CHEMBL3182582 BXGC0004157 Hexanal C6H12O JARKCYVAAOWBJS-UHFFFAOYSA-N CCCCCC=O InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 hexanal 100.16 6184 O8Y 50028824 CHEMBL280331 BXGC0004158 2,3-Hexanedione C6H10O2 MWVFCEVNXHTDNF-UHFFFAOYSA-N CCCC(=O)C(C)=O InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3 hexane-2,3-dione 114.14 19707 CHEMBL3187497 BXGC0004159 1-Hexanol C6H14O ZSIAUFGUXNUGDI-UHFFFAOYSA-N CCCCCCO InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 hexan-1-ol 102.17 8103 HE2 CHEMBL14085 BXGC0004160 3-Hexanol C6H14O ZOCHHNOQQHDWHG-UHFFFAOYSA-N CCCC(O)CC InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3 hexan-3-ol 102.17 12178 CHEMBL46678 BXGC0004161 4-Ethyl-gamma-butyrolactone C6H10O2 JBFHTYHTHYHCDJ-UHFFFAOYSA-N CCC1CCC(=O)O1 InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3 5-ethyloxolan-2-one 114.14 12756 CHEMBL192458 BXGC0004162 5-Methyl-delta-valerolactone C6H10O2 RZTOWFMDBDPERY-UHFFFAOYSA-N CC1CCCC(=O)O1 InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3 6-methyloxan-2-one 114.14 13204 CHEMBL447419 BXGC0004163 2-Hexanone C6H12O QQZOPKMRPOGIEB-UHFFFAOYSA-N CCCCC(C)=O InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3 hexan-2-one 100.16 11583 CHEMBL195861 BXGC0004164 3-Hexanone C6H12O PFCHFHIRKBAQGU-UHFFFAOYSA-N CCCC(=O)CC InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 hexan-3-one 100.16 11509 CHEMBL3184187 BXGC0004165 (E)-3-Hexenal C6H10O GXANMBISFKBPEX-UHFFFAOYSA-N CCC=CCC=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3 hex-3-enal 98.14 23234 BXGC0004166 (Z)-3-Hexenal C6H10O GXANMBISFKBPEX-ARJAWSKDSA-N CC\C=C/CC=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3- (3Z)-hex-3-enal 98.14 643941 BXGC0004167 (E)-2-Hexenoic acid C6H10O2 NIONDZDPPYHYKY-SNAWJCMRSA-N CCC\C=C\C(O)=O InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+ (2E)-hex-2-enoic acid 114.14 5282707 CHEMBL2252747 BXGC0004168 Methyl 2E-hexenoate C7H12O2 GFUGBRNILVVWIE-AATRIKPKSA-N CCC\C=C\C(=O)OC InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3/b6-5+ methyl (2E)-hex-2-enoate 128.17 5364409 BXGC0004169 3-Hexenoic acid C6H10O2 XXHDAWYDNSXJQM-ARJAWSKDSA-N CC\C=C/CC(O)=O InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3- (3Z)-hex-3-enoic acid 114.14 5355152 BXGC0004170 (E)-4-Hexen-1-ol C6H12O VTIODUHBZHNXFP-IHWYPQMZSA-N C\C=C/CCCO InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2-3,7H,4-6H2,1H3/b3-2- (4Z)-hex-4-en-1-ol 100.16 5365589 BXGC0004171 1-Hexen-3-ol C6H12O BVOSSZSHBZQJOI-UHFFFAOYSA-N CCCC(O)C=C InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3 hex-1-en-3-ol 100.16 20928 CHEMBL2270634 BXGC0004172 Methyl (E)-3-hexenoate C7H12O2 XEAIHUDTEINXFG-PLNGDYQASA-N CC\C=C/CC(=O)OC InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4- methyl (3Z)-hex-3-enoate 128.17 5362819 BXGC0004173 Homoagmatine C6H16N4 XJHFHPPZQVRVHD-UHFFFAOYSA-N NCCCCCNC(N)=N InChI=1S/C6H16N4/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H4,8,9,10) 1-(5-aminopentyl)guanidine 144.22 21298950 50032508 CHEMBL103489 BXGC0004174 4,4'-Diaminodibutylamine C8H21N3 UODZHRGDSPLRMD-UHFFFAOYSA-N NCCCCNCCCCN InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2 bis(4-aminobutyl)amine 159.27 368 37Z 50032505 CHEMBL36119 BXGC0004175 1-Hydroxy-2-butanone C4H8O2 GFAZHVHNLUBROE-UHFFFAOYSA-N CCC(=O)CO InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 1-hydroxybutan-2-one 88.11 521300 BXGC0004176 (R)-Acetoin C4H8O2 ROWKJAVDOGWPAT-GSVOUGTGSA-N C[C@@H](O)C(C)=O InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 (3R)-3-hydroxybutan-2-one 88.11 439314 HBR BXGC0004177 Ethyl (??)-3-hydroxyhexanoate C8H16O3 LYRIITRHDCNUHV-UHFFFAOYSA-N CCCC(O)CC(=O)OCC InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3 ethyl 3-hydroxyhexanoate 160.21 61293 BXGC0004178 R-2-Hydroxy-3-methylbutanoic acid 3-Methylbutanoyl C10H18O4 SOJFCTIYHPWXGZ-UHFFFAOYSA-N CC(C)CC(=O)OC(C(C)C)C(O)=O InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13) 3-methyl-2-[(3-methylbutanoyl)oxy]butanoic acid 202.25 22922043 50386898 CHEMBL2048511 BXGC0004179 Methyl 3-hydroxyisovalerate C6H12O3 JNURPEZKOSMRMZ-UHFFFAOYSA-N COC(=O)CC(C)(C)O InChI=1S/C6H12O3/c1-6(2,8)4-5(7)9-3/h8H,4H2,1-3H3 methyl 3-hydroxy-3-methylbutanoate 132.16 521979 BXGC0004180 2-Hydroxy-3-methyl-2-cyclopenten-1-one C6H8O2 CFAKWWQIUFSQFU-UHFFFAOYSA-N CC1=C(O)C(=O)CC1 InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3 2-hydroxy-3-methylcyclopent-2-en-1-one 112.13 6660 BXGC0004181 Diacetone alcohol C6H12O2 SWXVUIWOUIDPGS-UHFFFAOYSA-N CC(=O)CC(C)(C)O InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 4-hydroxy-4-methylpentan-2-one 116.16 31256 CHEMBL3182048 BXGC0004182 Tiglic aldehyde C5H8O ACWQBUSCFPJUPN-HYXAFXHYSA-N C\C=C(\C)C=O InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3- (2Z)-2-methylbut-2-enal 84.12 6028462 BXGC0004183 (??)-3-Hydroxynonanoic acid C9H18O3 XBUXARJOYUQNTC-UHFFFAOYSA-N CCCCCCC(O)CC(O)=O InChI=1S/C9H18O3/c1-2-3-4-5-6-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12) 3-hydroxynonanoic acid 174.24 36599 BXGC0004184 5-Hydroxy-4-octanone C8H16O2 BVEYJWQCMOVMAR-UHFFFAOYSA-N CCCC(O)C(=O)CCC InChI=1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3 5-hydroxyoctan-4-one 144.21 219794 BXGC0004185 (E)-8-Hydroxy-2-octene-4,6-diynoic acid C8H6O3 GKFXZHLOGJDYKO-XQRVVYSFSA-N OCC#CC#C\C=C/C(O)=O InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6-8(10)11/h4,6,9H,7H2,(H,10,11)/b6-4- (2Z)-8-hydroxyoct-2-en-4,6-diynoic acid 150.13 131751174 BXGC0004186 3-Hydroxy-2-oxopropanoic acid C6H8O8 GOSADFBTWDYNFL-UHFFFAOYSA-N OCC(=O)C(O)=O.OC(C=O)C(O)=O InChI=1S/2C3H4O4/c2*4-1-2(5)3(6)7/h4H,1H2,(H,6,7);1-2,5H,(H,6,7) 3-hydroxy-2-oxopropanoic acid 208.12 BXGC0004187 D-Malic acid C4H6O5 BJEPYKJPYRNKOW-UWTATZPHSA-N O[C@H](CC(O)=O)C(O)=O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 (2R)-2-hydroxybutanedioic acid 134.09 92824 DB03499 MLT CHEMBL225986 BXGC0004188 Propanedioic acid C3H4O4 OFOBLEOULBTSOW-UHFFFAOYSA-N OC(=O)CC(O)=O InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) propanedioic acid 104.06 867 DB02175 MLA 14673 CHEMBL7942 BXGC0004189 Dimethyl malonate C5H8O4 BEPAFCGSDWSTEL-UHFFFAOYSA-N COC(=O)CC(=O)OC InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3 1,3-dimethyl propanedioate 132.11 7943 CHEMBL1986332 BXGC0004190 4-Mercapto-4-methyl-2-pentanone C6H12OS QRNZMFDCKKEPSX-UHFFFAOYSA-N CC(=O)CC(C)(C)S InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 4-methyl-4-sulfanylpentan-2-one 132.22 88290 BXGC0004191 Mesoxalic acid C3H2O5 XEEVLJKYYUVTRC-UHFFFAOYSA-N OC(=O)C(=O)C(O)=O InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8) 2-oxopropanedioic acid 118.05 10132 DB03589 MAK BXGC0004192 Methanol CH4O OKKJLVBELUTLKV-UHFFFAOYSA-N CO InChI=1S/CH4O/c1-2/h2H,1H3 methanol 32.04 887 MOH CHEMBL14688 BXGC0004193 Methyl acetate C3H6O2 KXKVLQRXCPHEJC-UHFFFAOYSA-N COC(C)=O InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 methyl acetate 74.08 6584 CHEMBL14079 BXGC0004194 (S)-2-Methylbutanal C5H10O BYGQBDHUGHBGMD-YFKPBYRVSA-N CC[C@H](C)C=O InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m0/s1 (2S)-2-methylbutanal 86.13 6971249 BXGC0004195 (S)-2-Methyl-1-butanol C5H12O QPRQEDXDYOZYLA-UHFFFAOYSA-N CCC(C)CO InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 2-methylbutan-1-ol 88.15 8723 CHEMBL451923 BXGC0004196 Isopentyl alcohol C5H12O PHTQWCKDNZKARW-UHFFFAOYSA-N CC(C)CCO InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 3-methylbutan-1-ol 88.15 31260 DB02296 CHEMBL372396 BXGC0004197 Isopentyl acetate C7H14O2 MLFHJEHSLIIPHL-UHFFFAOYSA-N CC(C)CCOC(C)=O InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 3-methylbutyl acetate 130.18 31276 CHEMBL42013 BXGC0004198 3-Methyl-2-butenal C5H8O SEPQTYODOKLVSB-UHFFFAOYSA-N CC(C)=CC=O InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 3-methylbut-2-enal 84.12 61020 CHEMBL453815 BXGC0004199 2-Methylbutanoic acid C5H10O2 WLAMNBDJUVNPJU-UHFFFAOYSA-N CCC(C)C(O)=O InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7) 2-methylbutanoic acid 102.13 8314 CHEMBL1160012 BXGC0004200 3-Methyl-2-butene-1-thiol C5H10S GYDPOKGOQFTYGW-UHFFFAOYSA-N CC(C)=CCS InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 3-methylbut-2-ene-1-thiol 102.2 146586 BXGC0004201 (+)-Galeon C20H22O4 QUSSPXNPULRXKG-UHFFFAOYSA-N COC1=CC2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O InChI=1S/C20H22O4/c1-23-20-13-14-4-2-3-5-16(21)9-6-15-7-10-17(22)19(12-15)24-18(20)11-8-14/h7-8,10-13,22H,2-6,9H2,1H3 4-hydroxy-18-methoxy-2-oxatricyclo[13.2.2.13,?]icosa-1(17),3(20),4,6,15,18-hexaen-10-one 326.39 16116346 CHEMBL465859 BXGC0004202 Hydroxygaleon C20H22O5 LSAKHXDZRQBYTG-UHFFFAOYSA-N COC1=CC2=CC=C1OC1=CC(=CC=C1O)C(O)CC(=O)CCCC2 InChI=1S/C20H22O5/c1-24-20-10-13-4-2-3-5-15(21)12-17(23)14-7-8-16(22)19(11-14)25-18(20)9-6-13/h6-11,17,22-23H,2-5,12H2,1H3 4,8-dihydroxy-18-methoxy-2-oxatricyclo[13.2.2.13,?]icosa-1(17),3(20),4,6,15,18-hexaen-10-one 342.39 71438923 BXGC0004203 Myricatomentoside I C26H32O10 RALVCBWUWHJOGL-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O InChI=1S/C26H32O10/c1-33-25-18-11-8-15(24(25)36-26-23(32)22(31)21(30)20(13-27)35-26)4-2-3-5-16(28)9-6-14-7-10-17(29)19(12-14)34-18/h7-8,10-12,20-23,26-27,29-32H,2-6,9,13H2,1H3 4-hydroxy-18-methoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxatricyclo[13.2.2.13,?]icosa-1(17),3(20),4,6,15,18-hexaen-10-one 504.53 85261151 BXGC0004204 3-Methylcyclohexanol C7H14O HTSABYAWKQAHBT-UHFFFAOYSA-N CC1CCCC(O)C1 InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3 3-methylcyclohexan-1-ol 114.19 11566 BXGC0004205 3-Methylcyclohexanone C7H12O UJBOOUHRTQVGRU-UHFFFAOYSA-N CC1CCCC(=O)C1 InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3 3-methylcyclohexan-1-one 112.17 11567 BXGC0004206 3-Methyl-1,2-cyclopentanedione C6H8O2 OACYKCIZDVVNJL-UHFFFAOYSA-N CC1CCC(=O)C1=O InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3 3-methylcyclopentane-1,2-dione 112.13 61209 22767 CHEMBL371371 BXGC0004207 3-Methylcyclopentene C6H10 CXOZQHPXKPDQGT-UHFFFAOYSA-N CC1CCC=C1 InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3 3-methylcyclopent-1-ene 82.14 14263 BXGC0004208 2-Methyl-2-cyclopenten-1-one C6H8O ZSBWUNDRDHVNJL-UHFFFAOYSA-N CC1=CCCC1=O InChI=1S/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3 2-methylcyclopent-2-en-1-one 96.13 14266 CHEMBL4097891 BXGC0004209 3-Methyl-2-cyclopenten-1-one C6H8O CHCCBPDEADMNCI-UHFFFAOYSA-N CC1=CC(=O)CC1 InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3 3-methylcyclopent-2-en-1-one 96.13 17691 CHEMBL290007 BXGC0004210 Heptanenitrile C7H13N SDAXRHHPNYTELL-UHFFFAOYSA-N CCCCCCC#N InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3 heptanenitrile 111.18 12372 CNX CHEMBL1231869 BXGC0004211 L-Cyclo(alanylglycyl) C5H8N2O2 ICCHEGCKVBMSTF-UHFFFAOYSA-N CC1NC(=O)CNC1=O InChI=1S/C5H8N2O2/c1-3-5(9)6-2-4(8)7-3/h3H,2H2,1H3,(H,6,9)(H,7,8) 3-methylpiperazine-2,5-dione 128.13 107297 BXGC0004212 5-Methyl-2-hexanone C7H14O FFWSICBKRCICMR-UHFFFAOYSA-N CC(C)CCC(C)=O InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3 5-methylhexan-2-one 114.19 8034 CHEMBL45354 BXGC0004213 Dihydrocurcumin C21H22O6 MUYJSOCNDLUHPJ-XVNBXDOJSA-N COC1=CC(\C=C\C(=O)CC(=O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+ (1E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione 370.4 10429233 CHEMBL1254325 BXGC0004214 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran C13H16O2 ICIIMFRGWJJFIH-UHFFFAOYSA-N CC(O)C1=CC2=C(OC(C)(C)C=C2)C=C1 InChI=1S/C13H16O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-9,14H,1-3H3 1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-ol 204.26 156221 CHEMBL1824096 BXGC0004215 Maesopsin 6-glucoside C21H22O11 MWYRZWOULAZZHR-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(OC(O)(CC4=CC=C(O)C=C4)C3=O)=C2)C(O)C(O)C1O InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-11-5-12(24)15-13(6-11)32-21(29,19(15)28)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2 2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one 450.39 74819327 BXGC0004216 Isononane C9H20 ZUBZATZOEPUUQF-UHFFFAOYSA-N CCCCCCC(C)C InChI=1S/C9H20/c1-4-5-6-7-8-9(2)3/h9H,4-8H2,1-3H3 2-methyloctane 128.26 18591 BXGC0004217 4-Methyl-2,3-pentanedione C6H10O2 JENYBWHRLYZSSZ-UHFFFAOYSA-N CC(C)C(=O)C(C)=O InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3 4-methylpentane-2,3-dione 114.14 24115 BXGC0004218 4-Methyl-2-pentanone C6H12O NTIZESTWPVYFNL-UHFFFAOYSA-N CC(C)CC(C)=O InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 4-methylpentan-2-one 100.16 7909 CHEMBL285323 BXGC0004219 4-Methyl-2-pentenoic acid C6H10O2 QAOXMQCWUWZZNC-ARJAWSKDSA-N CC(C)\C=C/C(O)=O InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3- (2Z)-4-methylpent-2-enoic acid 114.14 12216200 BXGC0004220 4-Methyl-3-penten-2-one, 9CI C6H10O SHOJXDKTYKFBRD-UHFFFAOYSA-N CC(C)=CC(C)=O InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3 4-methylpent-3-en-2-one 98.14 8858 CHEMBL3185916 BXGC0004221 Dihydrojasmone C11H18O YCIXWYOBMVNGTB-UHFFFAOYSA-N CCCCCC1=C(C)CCC1=O InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3 3-methyl-2-pentylcyclopent-2-en-1-one 166.26 62378 CHEMBL3728427 BXGC0004222 2-Methyl-3-phenyl-2-propenal C10H10O VLUMOWNVWOXZAU-CLFYSBASSA-N C\C(C=O)=C\C1=CC=CC=C1 InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3/b9-7- (2Z)-2-methyl-3-phenylprop-2-enal 146.19 5354896 CHEMBL1594090 BXGC0004223 2-Methyl-1-phenyl-2-propanol C10H14O RIWRBSMFKVOJMN-UHFFFAOYSA-N CC(C)(O)CC1=CC=CC=C1 InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3 2-methyl-1-phenylpropan-2-ol 150.22 7531 CHEMBL3183743 BXGC0004224 2-Methyl-4-propyl-1,3-oxathiane C8H16OS GKGOLPMYJJXRGD-UHFFFAOYSA-N CCCC1CCOC(C)S1 InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3 2-methyl-4-propyl-1,3-oxathiane 160.28 101010 CHEMBL3183970 BXGC0004225 4-Methyl-2-pyrroline C5H9N VLBGIFUKQYTZCN-UHFFFAOYSA-N CC1CNC=C1 InChI=1S/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3 3-methyl-2,3-dihydro-1H-pyrrole 83.13 22419314 BXGC0004226 Sulforaphene C6H9NOS2 QKGJFQMGPDVOQE-HWKANZROSA-N CS(=O)\C=C\CCN=C=S InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene 175.27 6433206 CHEMBL49659 BXGC0004227 1-Isothiocyanato-6-(methylthio)hexane C8H15NS2 YIBXPFAXPUDDTK-UHFFFAOYSA-N CSCCCCCCN=C=S InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3 1-isothiocyanato-6-(methylsulfanyl)hexane 189.34 165224 50104727 CHEMBL574688 BXGC0004228 (R)-1-Isothiocyanato-3-(methylsulfinyl)propane C5H9NOS2 LELAOEBVZLPXAZ-UHFFFAOYSA-N CS(=O)CCCN=C=S InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 1-isothiocyanato-3-methanesulfinylpropane 163.26 10455 CHEMBL4067519 BXGC0004229 (E)-4-Isothiocyanato-1-(methylthio)-1-butene C6H9NS2 RYSPJKHYSHFYEB-HYXAFXHYSA-N CS\C=C/CCN=C=S InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3- (1Z)-4-isothiocyanato-1-(methylsulfanyl)but-1-ene 159.27 91699052 BXGC0004230 Berteroin C7H13NS2 HBVIMVJTUQNSEP-UHFFFAOYSA-N CSCCCCCN=C=S InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3 1-isothiocyanato-5-(methylsulfanyl)pentane 175.32 206037 50104729 CHEMBL3593947 BXGC0004231 Ethyl heptanoate C9H18O2 TVQGDYNRXLTQAP-UHFFFAOYSA-N CCCCCCC(=O)OCC InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 ethyl heptanoate 158.24 7797 CHEMBL3184220 BXGC0004232 2-Methylpentanoic acid C6H12O2 OVBFMEVBMNZIBR-UHFFFAOYSA-N CCCC(C)C(O)=O InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) 2-methylpentanoic acid 116.16 7341 CHEMBL1204680 BXGC0004233 4-Methylpentanoic acid C6H12O2 FGKJLKRYENPLQH-UHFFFAOYSA-N CC(C)CCC(O)=O InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) 4-methylpentanoic acid 116.16 12587 DB03993 4MV CHEMBL1230308 BXGC0004234 3-Methylheptane C8H18 LAIUFBWHERIJIH-UHFFFAOYSA-N CCCCC(C)CC InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3 3-methylheptane 114.23 11519 BXGC0004235 Myricatomentoside II C27H34O11 BSILZSYJTIBPFN-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CC(O)C(=O)CCCC2)=C1 InChI=1S/C27H34O11/c1-35-25-16-11-14(5-3-4-6-18(30)19(31)10-13-7-8-17(29)15(16)9-13)24(26(25)36-2)38-27-23(34)22(33)21(32)20(12-28)37-27/h7-9,11,19-23,27-29,31-34H,3-6,10,12H2,1-2H3 3,8-dihydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one 534.55 85277603 BXGC0004236 Patuletin 3-(2''-apiosyl-[2'''-feruloylgentiobioside]) C43H48O25 VSMDAOFJZBLZOB-JFGFUAGISA-N COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC=C(O)C(O)=C4)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1 InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58,14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11,24-25,28-29,3 (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2 964.83 101714006 BXGC0004237 6-Methylheptanoic acid C8H16O2 OEOIWYCWCDBOPA-UHFFFAOYSA-N CC(C)CCCCC(O)=O InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10) 6-methylheptanoic acid 144.21 90716 BXGC0004238 Sulcatol C8H16O OHEFFKYYKJVVOX-UHFFFAOYSA-N CC(O)CCC=C(C)C InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3 6-methylhept-5-en-2-ol 128.21 20745 BXGC0004239 3-Methyl-3-hepten-2-one C8H14O IZBMUZVSTLWUTH-VOTSOKGWSA-N CCC\C=C(/C)C(C)=O InChI=1S/C8H14O/c1-4-5-6-7(2)8(3)9/h6H,4-5H2,1-3H3/b7-6+ (3E)-3-methylhept-3-en-2-one 126.2 5364798 BXGC0004240 5-Methyl-5-hepten-2-one C8H14O UBAUYTYZPNZXIM-DAXSKMNVSA-N C\C=C(\C)CCC(C)=O InChI=1S/C8H14O/c1-4-7(2)5-6-8(3)9/h4H,5-6H2,1-3H3/b7-4- (5Z)-5-methylhept-5-en-2-one 126.2 12663437 BXGC0004241 Brevifolincarboxylic acid 9-sulfate C13H8O11S FOTVSXFSPLKLQZ-UHFFFAOYSA-N OC(=O)C1CC(=O)C2=C1C1=C(OS(O)(=O)=O)C(O)=C(O)C=C1C(=O)O2 InChI=1S/C13H8O11S/c14-5-2-4-8(11(9(5)16)24-25(20,21)22)7-3(12(17)18)1-6(15)10(7)23-13(4)19/h2-3,14,16H,1H2,(H,17,18)(H,20,21,22) 7,8-dihydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid 372.26 131751176 BXGC0004242 5-Methyl-2,3-hexanedione C7H12O2 PQCLJXVUAWLNSV-UHFFFAOYSA-N CC(C)CC(=O)C(C)=O InChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3 5-methylhexane-2,3-dione 128.17 26204 CHEMBL3186524 BXGC0004243 5-Methylhexanoic acid C7H14O2 MHPUGCYGQWGLJL-UHFFFAOYSA-N CC(C)CCCC(O)=O InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9) 5-methylhexanoic acid 130.18 12344 CHEMBL3182412 BXGC0004244 Methyl 5-methylhexanoate C8H16O2 VMHVFMBDCWCBHO-UHFFFAOYSA-N COC(=O)CCCC(C)C InChI=1S/C8H16O2/c1-7(2)5-4-6-8(9)10-3/h7H,4-6H2,1-3H3 methyl 5-methylhexanoate 144.21 519894 BXGC0004245 2,3-Pentanedione C5H8O2 TZMFJUDUGYTVRY-UHFFFAOYSA-N CCC(=O)C(C)=O InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 pentane-2,3-dione 100.12 11747 22765 CHEMBL192809 BXGC0004246 1-Pentanol C5H12O AMQJEAYHLZJPGS-UHFFFAOYSA-N CCCCCO InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 pentan-1-ol 88.15 6276 PE9 CHEMBL14568 BXGC0004247 2-Pentanol C5H12O JYVLIDXNZAXMDK-UHFFFAOYSA-N CCCC(C)O InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3 pentan-2-ol 88.15 22386 CHEMBL45065 BXGC0004248 2-Pentenal C5H8O DTCCTIQRPGSLPT-ARJAWSKDSA-N CC\C=C/C=O InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3- (2Z)-pent-2-enal 84.12 12365893 BXGC0004249 1-Penten-3-ol C5H10O VHVMXWZXFBOANQ-UHFFFAOYSA-N CCC(O)C=C InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3 pent-1-en-3-ol 86.13 12020 CHEMBL2269086 BXGC0004250 3-Penten-2-one C5H8O LABTWGUMFABVFG-ARJAWSKDSA-N C\C=C/C(C)=O InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3- (3E)-pent-3-en-2-one 84.12 5356572 BXGC0004251 4-Penten-2-one C5H8O PNJWIWWMYCMZRO-UHFFFAOYSA-N CC(=O)CC=C InChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3 pent-4-en-2-one 84.12 83797 BXGC0004252 1-Penten-3-one C5H8O JLIDVCMBCGBIEY-UHFFFAOYSA-N CCC(=O)C=C InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3 pent-1-en-3-one 84.12 15394 CHEMBL1506228 BXGC0004253 Phenoxyacetic acid C8H8O3 LCPDWSOZIOUXRV-UHFFFAOYSA-N OC(=O)COC1=CC=CC=C1 InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) 2-phenoxyacetic acid 152.15 19188 CHEMBL173521 BXGC0004254 Cyanidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxy-E-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-glucoside C42H47O24 OUIUOTNTXCBQGM-UHFFFAOYSA-O OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C42H46O24/c43-12-26-30(51)33(54)36(57)40(63-26)61-24-10-17(45)9-23-18(24)11-25(38(60-23)16-3-5-20(47)22(49)8-16)62-42-39(66-41-37(58)34(55)31(52)27(13-44)64-41)35(56)32(53)28(65-42)14-59-29(50)6-2-15-1-4-19(46)21(48)7-15/h1-11,26-28,30-37,39-44,5 2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 935.81 131751177 BXGC0004255 3,5-Dimethoxy-2,7-phenanthrenediol C16H14O4 YKFWCNBTQYCJQV-UHFFFAOYSA-N COC1=C(O)C=C2C=CC3=CC(O)=CC(OC)=C3C2=C1 InChI=1S/C16H14O4/c1-19-14-8-12-9(6-13(14)18)3-4-10-5-11(17)7-15(20-2)16(10)12/h3-8,17-18H,1-2H3 3,5-dimethoxyphenanthrene-2,7-diol 270.28 44572330 246493 CHEMBL509668 BXGC0004256 Vestitone C16H14O5 WQCJOKYOIJVEFN-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3 7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 286.28 171769 CHEMBL1087009 BXGC0004257 Cinnamylideneacetone C12H12O PRNUCJKOERXADE-YLNKAEQOSA-N CC(=O)\C=C\C=C\C1=CC=CC=C1 InChI=1S/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-10H,1H3/b7-5+,10-6+ (3E,5E)-6-phenylhexa-3,5-dien-2-one 172.22 5708783 CHEMBL104778 BXGC0004258 6-Phenyl-3-hexen-2-one C12H14O PHEPHOADHFLZJS-FNORWQNLSA-N CC(=O)\C=C\CCC1=CC=CC=C1 InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-5,7-9H,6,10H2,1H3/b7-5+ (3E)-6-phenylhex-3-en-2-one 174.24 5368427 BXGC0004259 (??)-2-Phenylpropanal C9H10O IQVAERDLDAZARL-UHFFFAOYSA-N CC(C=O)C1=CC=CC=C1 InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3 2-phenylpropanal 134.18 7146 CHEMBL3730701 BXGC0004260 3-Phenylpropanoic acid C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-N OC(=O)CCC1=CC=CC=C1 InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) 3-phenylpropanoic acid 150.17 107 DB02024 HCI 50304072 CHEMBL851 BXGC0004261 Propylene glycol C3H8O2 DNIAPMSPPWPWGF-UHFFFAOYSA-N CC(O)CO InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 propane-1,2-diol 76.09 1030 DB01839 CHEMBL286398 BXGC0004262 Orientanol B C21H22O4 FZFGGNNUYSILSL-UHFFFAOYSA-N COC1=CC2=C(C=C1CC=C(C)C)C1OC3=C(C=CC(O)=C3)C1CO2 InChI=1S/C21H22O4/c1-12(2)4-5-13-8-16-19(10-18(13)23-3)24-11-17-15-7-6-14(22)9-20(15)25-21(16)17/h4,6-10,17,21-22H,5,11H2,1-3H3 5-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-ol 338.4 1680 BXGC0004263 Bisnoryangonin C13H10O4 ORVQWHLMVLOZPX-ZZXKWVIFSA-N OC1=CC=C(\C=C\C2=CC(O)=CC(=O)O2)C=C1 InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+ 4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2H-pyran-2-one 230.22 54680478 CHEMBL4066356 BXGC0004264 1-Propanol C3H8O BDERNNFJNOPAEC-UHFFFAOYSA-N CCCO InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 propan-1-ol 60.1 1031 DB03175 POL CHEMBL14687 BXGC0004265 2-Propanethiol C3H8S KJRCEJOSASVSRA-UHFFFAOYSA-N CC(C)S InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 propane-2-thiol 76.16 6364 CHEMBL1897156 BXGC0004266 2-Propanol C3H8O KFZMGEQAYNKOFK-UHFFFAOYSA-N CC(C)O InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 propan-2-ol 60.1 3776 IPA CHEMBL582 BXGC0004267 2-Propene-1-thiol C3H6S ULIKDJVNUXNQHS-UHFFFAOYSA-N SCC=C InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2 prop-2-ene-1-thiol 74.15 13367 CHEMBL3222024 BXGC0004268 (E)-1-Propene-1-sulfenic acid C3H6OS MJPOWQTYEJVYKF-NSCUHMNNSA-N C\C=C\SO InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+ (1E)-prop-1-ene-1-SO-thioperoxol 90.14 20371837 BXGC0004269 Propanoic acid C3H6O2 XBDQKXXYIPTUBI-UHFFFAOYSA-N CCC(O)=O InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) propanoic acid 74.08 1032 DB03766 PPI 50082199 CHEMBL14021 BXGC0004270 N-Nitroso-pyrrolidine C4H8N2O WNYADZVDBIBLJJ-UHFFFAOYSA-N O=NN1CCCC1 InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 1-nitrosopyrrolidine 100.12 13591 CHEMBL351175 BXGC0004271 3,4-Dihydro-2H-pyrrole C4H7N ZVJHJDDKYZXRJI-UHFFFAOYSA-N C1CC=NC1 InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2 3,4-dihydro-2H-pyrrole 69.11 79803 BXGC0004272 Pyruvic acid C6H8O6 UNMYEGNJYFQDES-UHFFFAOYSA-N CC(=O)C(O)=O.OC(=C)C(O)=O InChI=1S/2C3H4O3/c2*1-2(4)3(5)6/h1H3,(H,5,6);4H,1H2,(H,5,6) 2-oxopropanoic acid 176.12 BXGC0004273 2-Oxopropanal C3H4O2 AIJULSRZWUXGPQ-UHFFFAOYSA-N CC(=O)C=O InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 2-oxopropanal 72.06 880 DB03587 CHEMBL170721 BXGC0004274 1,1-Diethoxyethane C6H14O2 DHKHKXVYLBGOIT-UHFFFAOYSA-N CCOC(C)OCC InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3 1,1-diethoxyethane 118.17 7765 CHEMBL1338583 BXGC0004275 Acetaldehyde C2H4O IKHGUXGNUITLKF-UHFFFAOYSA-N CC=O InChI=1S/C2H4O/c1-2-3/h2H,1H3 acetaldehyde 44.05 177 ACE CHEMBL170365 BXGC0004276 Acetamide C2H5NO DLFVBJFMPXGRIB-UHFFFAOYSA-N CC(N)=O InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) acetamide 59.07 178 DB02736 ACM CHEMBL16081 BXGC0004277 Acetic acid C2H4O2 QTBSBXVTEAMEQO-UHFFFAOYSA-N CC(O)=O InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4) acetic acid 60.05 176 ACY 50074329 CHEMBL539 BXGC0004278 Acetone C3H6O CSCPPACGZOOCGX-UHFFFAOYSA-N CC(C)=O InChI=1S/C3H6O/c1-3(2)4/h1-2H3 propan-2-one 58.08 180 ACN CHEMBL14253 BXGC0004279 Acrylic acid C3H4O2 NIXOWILDQLNWCW-UHFFFAOYSA-N OC(=O)C=C InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) prop-2-enoic acid 72.06 6581 DB02579 AKR CHEMBL1213529 BXGC0004280 2,4-Pentanedione C5H8O2 YRKCREAYFQTBPV-UHFFFAOYSA-N CC(=O)CC(C)=O InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 pentane-2,4-dione 100.12 31261 P2D 22766 CHEMBL191625 BXGC0004281 Aconitic acid C6H6O6 GTZCVFVGUGFEME-IWQZZHSRSA-N OC(=O)C\C(=C\C(O)=O)C(O)=O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1- (1Z)-prop-1-ene-1,2,3-tricarboxylic acid 174.11 643757 50036222 CHEMBL347285 BXGC0004282 (E)-Aconitic acid C6H6O6 GTZCVFVGUGFEME-HNQUOIGGSA-N OC(=O)C\C(=C/C(O)=O)C(O)=O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ (1E)-prop-1-ene-1,2,3-tricarboxylic acid 174.11 444212 50036212 CHEMBL153658 BXGC0004283 2-Propenal C3H4O HGINCPLSRVDWNT-UHFFFAOYSA-N C=CC=O InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 prop-2-enal 56.06 7847 50010912 CHEMBL721 BXGC0004284 Hexanedioic acid C6H10O4 WNLRTRBMVRJNCN-UHFFFAOYSA-N OC(=O)CCCCC(O)=O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) hexanedioic acid 146.14 196 0L1 CHEMBL1157 BXGC0004285 Agmatine C5H14N4 QYPPJABKJHAVHS-UHFFFAOYSA-N NCCCCNC(N)=N InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) 1-(4-aminobutyl)guanidine 130.19 199 DB08838 AG2 85213 CHEMBL58343 BXGC0004286 N-(3-Methylbutyl)acetamide C6H13NO GYLDXXLJMRTVSS-UHFFFAOYSA-N CCCCNC(C)=O InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8) N-butylacetamide 115.17 61265 BXGC0004287 Allyl alcohol C3H6O XXROGKLTLUQVRX-UHFFFAOYSA-N OCC=C InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 prop-2-en-1-ol 58.08 7858 5VQ CHEMBL234926 BXGC0004288 3-(Methylthio)-1-propene C4H8S NVLPQIPTCCLBEU-UHFFFAOYSA-N CSCC=C InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3 3-(methylsulfanyl)prop-1-ene 88.17 66282 BXGC0004289 3-Aminobutanoic acid C4H9NO2 OQEBBZSWEGYTPG-UHFFFAOYSA-N CC(N)CC(O)=O InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) 3-aminobutanoic acid 103.12 10932 CHEMBL1995111 BXGC0004290 Rhamnetin 3-laminaribioside C28H32O17 QAKZPBCOTDXPHA-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)=C(OC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)26(20(17)36)45-28-23(39)25(19(35)16(8-30)43-28)44-27-22(38)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,25,27-35,37-39H,7-8H2,1H3 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one 640.54 74978387 BXGC0004291 Jaceidin 4'-glucuronide C24H24O14 IXUDTZUOBGRRSD-NKUGBYDDSA-N COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1 (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 536.44 21722026 BXGC0004292 Ferreirin C16H14O6 CBEPNYOFLRIAGR-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 302.28 442771 BXGC0004293 L-2-Amino-5-hydroxypentanoic acid C5H11NO3 CZWARROQQFCFJB-UHFFFAOYSA-N NC(CCCO)C(O)=O InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9) 2-amino-5-hydroxypentanoic acid 133.15 95562 BXGC0004294 3-Methyl-1-butylamine C5H13N BMFVGAAISNGQNM-UHFFFAOYSA-N CC(C)CCN InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3 3-methylbutan-1-amine 87.16 7894 LEN 50024589 CHEMBL42003 BXGC0004295 Dibutyl sulfide C8H18S HTIRHQRTDBPHNZ-UHFFFAOYSA-N CCCCSCCCC InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3 1-(butylsulfanyl)butane 146.29 11002 CHEMBL3561568 BXGC0004296 3-Isovalidene-3alpha,4-dihydrophthalide C13H16O2 XUAVGKDSFAWBLN-WQLSENKSSA-N CC(C)C\C=C1/OC(=O)C2=CC=CCC12 InChI=1S/C13H16O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-4,6,8-10H,5,7H2,1-2H3/b12-8- (3Z)-3-(3-methylbutylidene)-1,3,3a,4-tetrahydro-2-benzofuran-1-one 204.26 68469266 BXGC0004297 Pantothenic acid C9H17NO5 GHOKWGTUZJEAQD-UHFFFAOYSA-N CC(C)(CO)C(O)C(=O)NCCC(O)=O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid 219.24 988 CHEMBL2110806 BXGC0004298 3-(3-Methylbutylidene)-1(3H)-isobenzofuranone C13H14O2 LLCYNDRFWDIIQS-WQLSENKSSA-N CC(C)C\C=C1/OC(=O)C2=CC=CC=C12 InChI=1S/C13H14O2/c1-9(2)7-8-12-10-5-3-4-6-11(10)13(14)15-12/h3-6,8-9H,7H2,1-2H3/b12-8- (3Z)-3-(3-methylbutylidene)-1,3-dihydro-2-benzofuran-1-one 202.25 10878223 CHEMBL248603 BXGC0004299 Alnustone C19H18O OWMJDOUOHDOUFG-GUZOQHLSSA-N O=C(CCC1=CC=CC=C1)\C=C/C=C/C1=CC=CC=C1 InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8- (4Z,6E)-1,7-diphenylhepta-4,6-dien-3-one 262.35 131751178 BXGC0004300 Daucic acid C7H8O7 KUKCUROTFRBUNU-UHFFFAOYSA-N OC1C=C(OC(C1O)C(O)=O)C(O)=O InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13) 3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid 204.13 5316316 BXGC0004301 Diethyl sulfide C4H10S LJSQFQKUNVCTIA-UHFFFAOYSA-N CCSCC InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 (ethylsulfanyl)ethane 90.19 9609 CHEMBL117181 BXGC0004302 Nor-psi-tropine C7H13NO YYMCYJLIYNNOMK-UHFFFAOYSA-N OC1CC2CCC(C1)N2 InChI=1S/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2 8-azabicyclo[3.2.1]octan-3-ol 127.18 68147 BXGC0004303 Armillaribin C24H30O5 HWLRIFRIRNSGBG-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4CC(C=O)=C23)C(C)=C1 InChI=1S/C24H30O5/c1-13-6-16(28-5)8-18(26)20(13)22(27)29-19-11-24(4)17-10-23(2,3)9-14(17)7-15(12-25)21(19)24/h6,8,12,14,17,19,26H,7,9-11H2,1-5H3 3-formyl-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 398.49 131751179 BXGC0004304 Armillarilin C24H30O7 JGQMXVRWAOSIBE-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4(O)C=C(C=O)C23O)C(C)=C1 InChI=1S/C24H30O7/c1-13-6-15(30-5)7-16(26)19(13)20(27)31-18-10-22(4)17-9-21(2,3)12-23(17,28)8-14(11-25)24(18,22)29/h6-8,11,17-18,26,28-29H,9-10,12H2,1-5H3 3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 430.49 21126389 BXGC0004305 Armillarinin C24H29ClO7 XOGUZUVXPLTDMB-UHFFFAOYSA-N COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4(O)C=C(C=O)C23O)C(O)=C1 InChI=1S/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3 3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate 464.94 21126387 BXGC0004306 Corchoionoside A C19H32O8 SMBCGBWABYMHIN-AATRIKPKSA-N CC(O)\C=C\C12OC1(C)CC(CC2(C)C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+ 2-({6-[(1E)-3-hydroxybut-1-en-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 388.45 131751181 BXGC0004307 5-(14-Nonadecenyl)-1,3-benzenediol C25H42O2 KEAYVGHLOUCYNN-AATRIKPKSA-N CCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h5-6,20-22,26-27H,2-4,7-19H2,1H3/b6-5+ 5-[(14E)-nonadec-14-en-1-yl]benzene-1,3-diol 374.6 101540825 BXGC0004308 Pipericine C22H41NO QQCGKIZHTJLRNN-JUJVUSMPSA-N CCCCCCCCCCCCC\C=C/C=C/C(=O)NCC(C)C InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16-,19-18+ (2E,4Z)-N-(2-methylpropyl)octadeca-2,4-dienamide 335.57 101713141 BXGC0004309 (9xi,10xi,12xi)-9,10-Dihydroxy-12-octadecenoic acid C18H34O4 XEBKSQSGNGRGDW-JXMROGBWSA-N CCCCC\C=C\CC(O)C(O)CCCCCCCC(O)=O InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+ (12Z)-9,10-dihydroxyoctadec-12-enoic acid 314.46 5282958 BXGC0004310 1-O-beta-D-Glucopyranosyl-2,3-di-O-palmitoylglycerol C41H78O10 DFUALJIUMYYHRG-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3 1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate 731.05 10462651 BXGC0004311 4-Propyl-gamma-butyrolactone C7H12O2 VLSVVMPLPMNWBH-UHFFFAOYSA-N CCCC1CCC(=O)O1 InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3 5-propyloxolan-2-one 128.17 7742 CHEMBL365316 BXGC0004312 2,4-Heptadienal C7H10O SATICYYAWWYRAM-DNVGVPOPSA-N CC\C=C/C=C/C=O InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3-,6-5+ (2E,4Z)-hepta-2,4-dienal 110.15 11788274 BXGC0004313 (E,E)-2,4-Octadienal C8H12O DVVATNQISMINCX-YTXTXJHMSA-N CCC\C=C\C=C\C=O InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+ (2E,4E)-octa-2,4-dienal 124.18 5283329 BXGC0004314 1,2-Di-O-myristoyl-3-O-(6-sulfoquinovopyranosyl)glycerol C37H70O12S QYYCNBNXSCGWDD-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC InChI=1S/C37H70O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(38)46-27-30(48-33(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-47-37-36(42)35(41)34(40)31(49-37)29-50(43,44)45/h30-31,34-37,40-42H,3-29H2,1-2H3,(H,43,44,45) {6-[2,3-bis(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid 739.01 14463142 BXGC0004315 Hexyl glucoside C12H24O6 JVAZJLFFSJARQM-UHFFFAOYSA-N CCCCCCOC1OC(CO)C(O)C(O)C1O InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3 2-(hexyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol 264.32 4462283 BXGC0004316 1-Hexanol arabinosylglucoside C17H32O10 LOVPBJMHVBJKQS-UHFFFAOYSA-N CCCCCCOC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C17H32O10/c1-2-3-4-5-6-24-16-15(23)13(21)12(20)10(27-16)8-25-17-14(22)11(19)9(7-18)26-17/h9-23H,2-8H2,1H3 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(hexyloxy)oxane-3,4,5-triol 396.43 131751182 BXGC0004317 cis-3-Hexenyl b-primeveroside C17H30O10 NVTNXPADRDASMP-ARJAWSKDSA-N CC\C=C/CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h3-4,9-23H,2,5-8H2,1H3/b4-3- 2-[(3Z)-hex-3-en-1-yloxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 394.41 131751183 BXGC0004318 cis-3-Hexenyl pentanoate C11H20O2 XPFTVTFOOTVHIA-ALCCZGGFSA-N CCCCC(=O)OCC\C=C/CC InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5- (3Z)-hex-3-en-1-yl pentanoate 184.28 5367682 BXGC0004319 cis-3-Hexenyl trans-4-hexenoate C12H20O2 WGKGNHCLNHFGQO-GUBXDBFYSA-N CC\C=C/CCOC(=O)CC\C=C\C InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h4-7H,3,8-11H2,1-2H3/b6-4+,7-5- (3Z)-hex-3-en-1-yl (4E)-hex-4-enoate 196.29 129837271 BXGC0004320 Ethyl (S)-3-hydroxybutyrate glucoside C12H22O8 HEBPYQNXDMDRKR-UHFFFAOYSA-N CCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C12H22O8/c1-3-18-8(14)4-6(2)19-12-11(17)10(16)9(15)7(5-13)20-12/h6-7,9-13,15-17H,3-5H2,1-2H3 ethyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate 294.3 76463850 BXGC0004321 Butyl (S)-3-hydroxybutyrate glucoside C14H26O8 YUPCLHHTUNDMAN-UHFFFAOYSA-N CCCCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C14H26O8/c1-3-4-5-20-10(16)6-8(2)21-14-13(19)12(18)11(17)9(7-15)22-14/h8-9,11-15,17-19H,3-7H2,1-2H3 butyl 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanoate 322.35 76463851 BXGC0004322 xi-3-Hydroxy-5-phenylpentanoic acid O-beta-D-Glucopyranoside C17H24O8 HRYIDVZLDQBLFF-UHFFFAOYSA-N OCC1OC(OC(CCC2=CC=CC=C2)CC(O)=O)C(O)C(O)C1O InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20) 5-phenyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid 356.37 16681750 50578 CHEMBL1407474 BXGC0004323 Dibutyl L-malate C12H22O5 PDSCSYLDRHAHOX-UHFFFAOYSA-N CCCCOC(=O)CC(O)C(=O)OCCCC InChI=1S/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3 1,4-dibutyl 2-hydroxybutanedioate 246.3 95385 BXGC0004324 Lucuminamide C19H27NO11 YEFUVRSZAHTXCA-UHFFFAOYSA-N OC1COC(OCC2OC(OC(C(O)=N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C19H27NO11/c20-17(27)16(8-4-2-1-3-5-8)31-19-15(26)13(24)12(23)10(30-19)7-29-18-14(25)11(22)9(21)6-28-18/h1-5,9-16,18-19,21-26H,6-7H2,(H2,20,27) 2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]ethanimidic acid 445.42 77634301 BXGC0004325 S-(3-Methyl-2-butenyl) 2-methylpropanethioate C9H16OS GZNOAIURTRJISH-UHFFFAOYSA-N CC(C)C(=O)SCC=C(C)C InChI=1S/C9H16OS/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3 2-methyl-1-[(3-methylbut-2-en-1-yl)sulfanyl]propan-1-one 172.29 71438214 BXGC0004326 1-(Malonylamino)cyclopropanecarboxylic acid C7H9NO5 QXOQNNAWFUXKMH-UHFFFAOYSA-N OC(=O)CC(=O)NC1(CC1)C(O)=O InChI=1S/C7H9NO5/c9-4(3-5(10)11)8-7(1-2-7)6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13) 1-(2-carboxyacetamido)cyclopropane-1-carboxylic acid 187.15 133503 BXGC0004327 1-(gamma-Glutamylamino)cyclopropanecarboxylic acid C9H14N2O5 FQRKFJSYMKRNGO-UHFFFAOYSA-N NC(CCC(=O)NC1(CC1)C(O)=O)C(O)=O InChI=1S/C9H14N2O5/c10-5(7(13)14)1-2-6(12)11-9(3-4-9)8(15)16/h5H,1-4,10H2,(H,11,12)(H,13,14)(H,15,16) 1-(4-amino-4-carboxybutanamido)cyclopropane-1-carboxylic acid 230.22 131751184 BXGC0004328 1-Piperidinecarboxaldehyde C6H11NO FEWLNYSYJNLUOO-UHFFFAOYSA-N O=CN1CCCCC1 InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2 piperidine-1-carbaldehyde 113.16 17429 DB04113 FPI CHEMBL1232817 BXGC0004329 Danielone C10H12O5 ZTBAPEIDNUHRNC-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C(=O)CO InChI=1S/C10H12O5/c1-14-8-3-6(7(12)5-11)4-9(15-2)10(8)13/h3-4,11,13H,5H2,1-2H3 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one 212.2 146167 BXGC0004330 Heliannone A C17H16O5 RURQJVCNVGERHF-WEVVVXLNSA-N COC1=C(OC)C(O)=C(C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C17H16O5/c1-21-15-10-8-13(16(20)17(15)22-2)14(19)9-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b9-5+ (2E)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 300.31 5357345 BXGC0004331 3,4-Dihydroxyphenacyl caffeate C17H14O7 DPMVCMFEBYVTFB-QHHAFSJGSA-N OC1=C(O)C=C(\C=C\C(=O)OCC(=O)C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C17H14O7/c18-12-4-1-10(7-14(12)20)2-6-17(23)24-9-16(22)11-3-5-13(19)15(21)8-11/h1-8,18-21H,9H2/b6-2+ 2-(3,4-dihydroxyphenyl)-2-oxoethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 330.29 16066851 BXGC0004332 15-Hexadecanolide C16H30O2 GILZFLFJYUGJLX-UHFFFAOYSA-N CC1CCCCCCCCCCCCCC(=O)O1 InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(17)18-15/h15H,2-14H2,1H3 16-methyl-1-oxacyclohexadecan-2-one 254.41 543385 BXGC0004333 2-Hydroxy-4-imino-2,5-cyclohexadienone C6H5NO2 FYWMPJHTFWPBOS-UHFFFAOYSA-N OC1=CC(=N)C=CC1=O InChI=1S/C6H5NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,7,9H 2-hydroxy-4-iminocyclohexa-2,5-dien-1-one 123.11 BXGC0004334 Methylthiomethyl 2-methylbutanethiolate C7H14OS2 AYTNIMHIGAUCEN-UHFFFAOYSA-N CCC(C)C(=O)SCSC InChI=1S/C7H14OS2/c1-4-6(2)7(8)10-5-9-3/h6H,4-5H2,1-3H3 2-methyl-1-{[(methylsulfanyl)methyl]sulfanyl}butan-1-one 178.32 101755449 BXGC0004335 6-Hydroxydaidzein C15H10O5 GYLUFQJZYAJQDI-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=C(C=C(O)C(O)=C2)C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one 270.24 5284649 50222303 CHEMBL239156 BXGC0004336 3-(Methylthio)-1-propanol C4H10OS CZUGFKJYCPYHHV-UHFFFAOYSA-N CSCCCO InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3 3-(methylsulfanyl)propan-1-ol 106.19 10448 CHEMBL332887 BXGC0004337 3-(Methylthio)propyl acetate C6H12O2S LPZQTNIAYMRVMF-UHFFFAOYSA-N CSCCCOC(C)=O InChI=1S/C6H12O2S/c1-6(7)8-4-3-5-9-2/h3-5H2,1-2H3 3-(methylsulfanyl)propyl acetate 148.22 85519 BXGC0004338 1,2,4,6-Tetrathiepane C3H6S4 LCABDMYFXTZXMI-UHFFFAOYSA-N C1SCSSCS1 InChI=1S/C3H6S4/c1-4-2-6-7-3-5-1/h1-3H2 1,2,4,6-tetrathiepane 170.34 520423 CHEMBL4277825 BXGC0004339 2'-Hydroxyformononetin C16H12O5 XKHHKXCBFHUOHM-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3 7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one 284.26 5280551 CHEMBL253514 BXGC0004340 Leonuriside A C14H20O9 NOQYJICHFNSIFZ-UHFFFAOYSA-N COC1=CC(O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C14H20O9/c1-20-7-3-6(16)4-8(21-2)13(7)23-14-12(19)11(18)10(17)9(5-15)22-14/h3-4,9-12,14-19H,5H2,1-2H3 2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 332.3 14237625 BXGC0004341 Moringyne C15H20O7 QQHRYSLWMCEKRX-UHFFFAOYSA-N CC1=CC=CC(C)=C1C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C15H20O7/c1-7-4-3-5-8(2)10(7)14(20)22-15-13(19)12(18)11(17)9(6-16)21-15/h3-5,9,11-13,15-19H,6H2,1-2H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6-dimethylbenzoate 312.32 131751186 BXGC0004342 (E)-3-(2-Hydroxyphenyl)-2-propenal C9H8O2 BSDNZCQPDVTDET-HWKANZROSA-N OC1=CC=CC=C1\C=C\C=O InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+ (2E)-3-(2-hydroxyphenyl)prop-2-enal 148.16 5318169 7568 CHEMBL52569 BXGC0004343 cis-Mulberroside A C26H32O14 HPSWAEGGWLOOKT-UPHRSURJSA-N OCC1OC(OC2=CC(O)=C(\C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1- 2-{3-hydroxy-4-[(Z)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 568.52 131751187 BXGC0004344 4-Hexyl-gamma-butyrolactone C10H18O2 IFYYFLINQYPWGJ-UHFFFAOYSA-N CCCCCCC1CCC(=O)O1 InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3 5-hexyloxolan-2-one 170.25 12813 CHEMBL365740 BXGC0004345 4-Heptyl-gamma-butyrolactone C11H20O2 PHXATPHONSXBIL-UHFFFAOYSA-N CCCCCCCC1CCC(=O)O1 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3 5-heptyloxolan-2-one 184.28 7714 CHEMBL195827 BXGC0004346 4-Pentyl-gamma-butyrolactone C9H16O2 OALYTRUKMRCXNH-UHFFFAOYSA-N CCCCCC1CCC(=O)O1 InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3 5-pentyloxolan-2-one 156.22 7710 CHEMBL191935 BXGC0004347 3-Nonanol C9H20O GYSCXPVAKHVAAY-UHFFFAOYSA-N CCCCCCC(O)CC InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3 nonan-3-ol 144.25 12216 CHEMBL487999 BXGC0004348 Methyl dihydrojasmonate C13H22O3 KVWWIYGFBYDJQC-GHMZBOCLSA-N CCCCC[C@@H]1[C@@H](CC(=O)OC)CCC1=O InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1 methyl 2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetate 226.31 1738124 BXGC0004349 4-(2-Nitroethyl)phenyl primeveroside C19H27NO12 ZHVLPKFAODFQST-UHFFFAOYSA-N OC1COC(OCC2OC(OC3=CC=C(CCN(=O)=O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C19H27NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2 2-[4-(2-nitroethyl)phenoxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 461.42 75110958 BXGC0004350 Artocarbene C19H18O4 VPKBRABQIHPIEA-ARJAWSKDSA-N CC1(C)OC2=CC(\C=C/C3=C(O)C=C(O)C=C3)=CC(O)=C2C=C1 InChI=1S/C19H18O4/c1-19(2)8-7-15-17(22)9-12(10-18(15)23-19)3-4-13-5-6-14(20)11-16(13)21/h3-11,20-22H,1-2H3/b4-3- 4-[(Z)-2-(5-hydroxy-2,2-dimethyl-2H-chromen-7-yl)ethenyl]benzene-1,3-diol 310.34 131751188 BXGC0004351 1,2,4-Trigalloyl-beta-D-glucopyranose C27H24O18 QIMAAFXJNKMZMG-UHFFFAOYSA-N OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H24O18/c28-7-17-22(43-24(39)8-1-11(29)18(35)12(30)2-8)21(38)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2 4-hydroxy-6-(hydroxymethyl)-3,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate 636.47 15596071 BXGC0004352 Vescalin C27H20O18 PPUHUWSVCUJGTD-UHFFFAOYSA-N OCC1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C3=C2C(=O)OC(C2OC(=O)C4=C(C2O)C(O)=C(O)C(O)=C34)C1O InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,?.0?,1?.011,2?.01?,21]nonacosa-5,7,9,11(28),12,14,16(21),17,19-nonaene-4,22,27-trione 632.44 99973 BXGC0004353 Thiamine hydrochloride C12H18Cl2N4OS DPJRMOMPQZCRJU-UHFFFAOYSA-M Cl.[Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1 InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride 337.27 6202 CHEMBL1200941 BXGC0004354 Chinenoside I C49H80O23 JLPOKVNPMNEDMF-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC(=O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(COC2OCC(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C49H80O23/c1-19(15-64-44-40(61)36(57)35(56)30(14-50)69-44)5-10-49(63)20(2)32-29(72-49)13-24-22-12-26(51)25-11-21(6-8-47(25,3)23(22)7-9-48(24,32)4)68-46-41(62)37(58)42(71-45-39(60)34(55)28(53)17-66-45)31(70-46)18-67-43-38(59)33(54)27(52)16-65-43/h 16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan 1037.15 73817575 BXGC0004355 Annomutacin C37H68O7 ALYPJDVVTYTPDW-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3 5-methyl-3-{2,8,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one 624.93 132076 BXGC0004356 (S,E)-Zearalenone C18H22O5 MBMQEIFVQACCCH-XVNBXDOJSA-N [H]\C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)OC(C)CCCC(=O)CCC1 InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+ 14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione 318.36 5375083 CHEMBL1397216 BXGC0004357 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol C20H24O5 PDALBPBLFWHDRD-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1 InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5,7-13,20-22H,1,6H2,2-4H3 4-{1-hydroxy-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-2-methoxyphenol 344.4 14015408 BXGC0004358 Thiamine C12H17N4OS JZRWCGZRTZMZEH-UHFFFAOYSA-N CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium 265.36 1130 DB00152 VIB 50373877 CHEMBL1547 BXGC0004359 Veranisatin C C16H20O10 JTVRXANWSWLMEV-UHFFFAOYSA-N COC(=O)C1(O)C2CC3(C(C)CC(O)C3(O)C11COC1=O)C(O)C(=O)O2 InChI=1S/C16H20O10/c1-6-3-7(17)16(23)13(6)4-8(26-10(19)9(13)18)15(22,12(21)24-2)14(16)5-25-11(14)20/h6-9,17-18,22-23H,3-5H2,1-2H3 methyl 4',5',7',11'-tetrahydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.01,?]dodecane]-7'-carboxylate 372.32 85216671 BXGC0004360 Notoginsenoside J C42H74O16 YFXPRCDUBFSHJY-UHFFFAOYSA-N CC(C)(O)C(O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H74O16/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8,14-11-26(47)38(3,4)54)58-36-33(53)31(51)29(49)23(18-44)57-36)9-13-40(27,6)41(24,7)16-21(34(37)39)55-35-32(52)30(50)28(48)22(17-43)56-35/h19-36,43-54H,9-18H2,1-8H3 2-{[2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-5,6-dihydroxy-6-methylheptan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 835.03 85212136 BXGC0004361 Allithiamine C15H22N4O2S2 WNCAVNGLACHSRZ-SDNWHVSQSA-N C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC=C InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11+ N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide 354.49 12358373 BXGC0004362 (E)-4-Oxo-2-hexen-1-al C6H8O2 GVKYFODEMNCLGS-ONEGZZNKSA-N CCC(=O)\C=C\C=O InChI=1S/C6H8O2/c1-2-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+ (2E)-4-oxohex-2-enal 112.13 6365145 BXGC0004363 Gentisin C14H10O5 XOXYHGOIRWABTC-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C=CC(O)=C3 InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3 1,7-dihydroxy-3-methoxy-9H-xanthen-9-one 258.23 5281636 CHEMBL3093478 BXGC0004364 Astringin C20H22O9 PERPNFLGJXUDDW-UPHRSURJSA-N OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C(O)=C3)=CC(O)=C2)C(O)C(O)C1O InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1- 2-{3-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 406.38 BXGC0004365 Propyl benzoate C10H12O2 UDEWPOVQBGFNGE-UHFFFAOYSA-N CCCOC(=O)C1=CC=CC=C1 InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 propyl benzoate 164.2 16846 CHEMBL1355077 BXGC0004366 Methyl 7-epi-12-hydroxyjasmonate glucoside C19H30O9 AJWIFVNLXHFTFD-NSCUHMNNSA-N COC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C19H30O9/c1-26-15(22)9-11-6-7-13(21)12(11)5-3-2-4-8-27-19-18(25)17(24)16(23)14(10-20)28-19/h2-3,11-12,14,16-20,23-25H,4-10H2,1H3/b3-2+ methyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetate 402.44 131751189 BXGC0004367 Docusate sodium C20H38NaO7S APSBXTVYXVQYAB-UHFFFAOYSA-N [Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1 sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid 445.57 18759444 BXGC0004368 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione C12H14O5 UUZQHDNTPXKEID-UHFFFAOYSA-N COC1=CC(OC)=C(OC)C=C1C(=O)C(C)=O InChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione 238.24 15172937 50259875 CHEMBL450829 BXGC0004369 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol C13H20O5 IXNRGYSRFBDZLB-UHFFFAOYSA-N COC(C(C)O)C1=CC(OC)=C(OC)C=C1OC InChI=1S/C13H20O5/c1-8(14)13(18-5)9-6-11(16-3)12(17-4)7-10(9)15-2/h6-8,13-14H,1-5H3 1-methoxy-1-(2,4,5-trimethoxyphenyl)propan-2-ol 256.29 131751190 BXGC0004370 Phytocassane E C20H28O3 MMRGGLJWHXYKLZ-UHFFFAOYSA-N CC1C2CCC3C(C)(C)C(=O)CC(O)C3(C)C2C(=O)C=C1C=C InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3 7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene-2,5-dione 316.43 85169423 BXGC0004371 Lucyoside J C42H66O15 PMVQXJMFSBPEIC-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H66O15/c1-37(2)15-21-20-7-8-25-38(3)11-10-27(56-34-32(51)30(49)28(47)22(17-43)54-34)39(4,19-45)24(38)9-12-41(25,6)40(20,5)13-14-42(21,16-26(37)46)36(53)57-35-33(52)31(50)29(48)23(18-44)55-35/h7,19,21-35,43-44,46-52H,8-18H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-formyl-3-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 810.96 131751191 BXGC0004372 AzI C48H74O18 XLEIKFRILRTCIS-UHFFFAOYSA-N CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C(O)=O)O1 InChI=1S/C48H74O18/c1-22-33(53)25(52)16-32(61-22)64-31-18-43(2,3)17-24-23-8-9-29-44(4)12-11-30(45(5,21-51)28(44)10-13-47(29,7)46(23,6)14-15-48(24,31)42(59)60)65-41-39(37(57)35(55)27(20-50)63-41)66-40-38(58)36(56)34(54)26(19-49)62-40/h8,24,26-32,34-41,49-5 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b 939.09 131751192 BXGC0004373 (6R,7S)-6,7-Epoxy-1,3-tetradecadiyne C14H20O CRSUKNCTBDUAQP-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#C InChI=1S/C14H20O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2,13-14H,3,5,7-8,10-12H2,1H3 2-heptyl-3-(penta-2,4-diyn-1-yl)oxirane 204.31 73120919 BXGC0004374 Asiminocin C37H66O7 GANIEPAALYJCMH-UHFFFAOYSA-N CCCCC(O)CCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-19-30(38)20-15-13-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-12-10-8-6-5-7-9-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 3-(13-{5-[5-(1,7-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 85091006 BXGC0004375 Isorhapontigenin C15H14O4 ANNNBEZJTNCXHY-IHWYPQMZSA-N COC1=CC(\C=C/C2=CC(O)=CC(O)=C2)=CC=C1O InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2- 5-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol 258.27 21681009 BXGC0004376 N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid C9H10N2O4 GSHIDXLOTQDUAV-UHFFFAOYSA-N NC(=O)NC(C(O)=O)C1=CC=C(O)C=C1 InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15) 2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid 210.19 578941 BXGC0004377 Vitisin C C56H42O12 WZKKRZSJTLGPHH-HNQUOIGGSA-N OC1=CC=C(C=C1)C1OC2=C(C=C(\C=C\C3=CC(O)=CC4=C3C(C(O4)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C=C2)C1C1=C2C(C(OC2=CC(O)=C1)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,5 5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 906.93 122370780 BXGC0004378 3-Hydroxyflavone C15H10O3 HVQAJTFOCKOKIN-UHFFFAOYSA-N OC1=C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1 InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H 3-hydroxy-2-phenyl-4H-chromen-4-one 238.24 11349 50187668 CHEMBL294009 BXGC0004379 Cuminyl alcohol C10H14O OIGWAXDAPKFNCQ-UHFFFAOYSA-N CC(C)C1=CC=C(CO)C=C1 InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 [4-(propan-2-yl)phenyl]methanol 150.22 325 CHEMBL3183500 BXGC0004380 D-Glyceric acid C3H6O4 RBNPOMFGQQGHHO-UHFFFAOYSA-N OCC(O)C(O)=O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7) (2R)-2,3-dihydroxypropanoic acid 106.08 752 BXGC0004381 45-Hydroxyyessotoxin C55H82O22S2 CWRLIVGLMMHNBD-SDNWHVSQSA-N CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)C(O)C=C InChI=1S/C55H82O22S2/c1-10-30(56)27(2)11-14-51(5,58)50-29(4)19-39-38(72-50)25-46-55(9,75-39)49(57)48-42(71-46)23-41-47(73-48)28(3)12-15-53(7)44(70-41)26-43-54(8,77-53)16-13-31-32(69-43)20-34-33(66-31)21-35-36(67-34)22-40-37(68-35)24-45(76-79(62,63)64)52(6 {40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,2?.0?,22.0?,2?.0?,1?.011,1?.031,??.033,??.03?,??.03?,?2]non 1159.36 14631859 BXGC0004382 Neotussilagine C10H17NO3 LADVYSUMGRTFSZ-UHFFFAOYSA-N COC(=O)C1C2CCCN2CC1(C)O InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3 methyl 2-hydroxy-2-methyl-hexahydro-1H-pyrrolizine-1-carboxylate 199.25 4484216 BXGC0004383 4',5,8-Trihydroxyflavanone C15H12O5 SMRHIFAZRRVAQZ-UHFFFAOYSA-N OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=CC(O)=C2O1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)14-10(17)5-6-11(18)15(14)20-13/h1-6,13,16-18H,7H2 5,8-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 272.25 14353343 BXGC0004384 Bisosthenon B C28H24O8 WZTQDHIHDRTWFQ-UHFFFAOYSA-N COC1=C(C2C(C(C2C2=C(OC)C=CC3=C2OC(=O)C=C3)C(C)=O)C(C)=O)C2=C(C=CC(=O)O2)C=C1 InChI=1S/C28H24O8/c1-13(29)21-22(14(2)30)26(24-18(34-4)10-6-16-8-12-20(32)36-28(16)24)25(21)23-17(33-3)9-5-15-7-11-19(31)35-27(15)23/h5-12,21-22,25-26H,1-4H3 8-[2,3-diacetyl-4-(7-methoxy-2-oxo-2H-chromen-8-yl)cyclobutyl]-7-methoxy-2H-chromen-2-one 488.49 14409176 BXGC0004385 Ginsenoside Rg5 C42H70O12 NJUXRKMKOFXMRX-JJFYIABZSA-N CC(C)=CC\C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11- 2-{[4,5-dihydroxy-2-({16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2Z)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 767 59806994 BXGC0004386 (20E)-Ginsenoside F4 C42H70O12 QOMBXPYXWGTFNR-CIAFOILYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(\C)=C\CC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12+ 2-{[2-({5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 767 131751194 BXGC0004387 Methyl methanethiosulfonate C2H6O2S2 XYONNSVDNIRXKZ-UHFFFAOYSA-N CSS(C)(=O)=O InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3 (methanesulfonylsulfanyl)methane 126.2 18064 Z22 CHEMBL1236925 BXGC0004388 Benzyl beta-vicianoside C33H60O30 WGADDPNCZACXSD-UHFFFAOYSA-N OC(COC1OCC(O)C(O)C1O)C(O)C(O)C(O)C=O.OC(COC1OCC(O)C(O)C1O)C1OC(O)C(O)C1O.OC1COC(OCC2OC(O)C(O)C(O)C2O)C(O)C1O InChI=1S/3C11H20O10/c12-3-1-19-11(8(17)5(3)14)20-2-4(13)9-6(15)7(16)10(18)21-9;12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4;12-1-4(13)7(16)8(17)5(14)2-20-11-10(19)9(18)6(15)3-21-11/h2*3-18H,1-2H2;1,4-11,13-19H,2-3H2 2,3,4,5-tetrahydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexanal; 2-[2-hydroxy-2-(3,4,5-trihydroxyoxolan-2-yl)ethoxy]oxane-3,4,5-triol; 6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-2,3,4,5-tetrol 936.81 BXGC0004389 Epismilagenin C27H44O3 GMBQZIIUCVWOCD-SGKIHABASA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'R,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16'-ol 416.64 99512 BXGC0004390 Episarsasapogenin C27H44O3 GMBQZIIUCVWOCD-RHHRBMONSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@H](C)CO1)O2 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'R,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16'-ol 416.64 12304430 BXGC0004391 Asparagoside C C39H64O13 ZJCKMLSMXPLTKX-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1 InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(46)34(30(43)27(16-41)50-36)51-35-32(45)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3 2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 740.92 24833885 BXGC0004392 Asparagoside D C45H74O18 DEXBUPZUMRUNGB-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1 InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-37(55)39(62-41-36(54)34(52)32(50)28(16-47)59-41)38(29(17-48)60-42)61-40-35(53)33(51)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3 2-{[5-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 903.06 3042721 BXGC0004393 3-O-trans-Feruloyleuscaphic acid C40H56O8 ZLJNDEAZTHKUBC-GXDHUFHOSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)(O)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=C1 InChI=1S/C40H56O8/c1-23-15-18-40(34(44)45)20-19-37(5)25(32(40)39(23,7)46)11-13-30-36(4)22-27(42)33(35(2,3)29(36)16-17-38(30,37)6)48-31(43)14-10-24-9-12-26(41)28(21-24)47-8/h9-12,14,21,23,27,29-30,32-33,41-42,46H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+ 1,11-dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 664.87 131751195 BXGC0004394 Asparagoside E C45H76O19 STAKUOVRJNVEFG-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H76O19/c1-19(18-58-40-36(54)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-38(56)39(33(51)29(17-48)62-42)63-41-37(55)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3 2-[(3,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 921.07 131751196 BXGC0004395 Ginsenoside F5 C41H70O13 KWRQPASKWCJCPI-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-51-35-32(49)29(46)24(18-42)52-35)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)23(44)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxane-3,4,5-triol 770.99 75154511 BXGC0004396 Nerylacetone C13H22O HNZUNIKWNYHEJJ-XFXZXTDPSA-N CC(C)=CCC\C(C)=C/CCC(C)=O InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9- (5Z)-6,10-dimethylundeca-5,9-dien-2-one 194.31 1713001 BXGC0004397 Rhapontigenin C15H14O4 PHMHDRYYFAYWEG-IHWYPQMZSA-N COC1=C(O)C=C(\C=C/C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2- 5-[(Z)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol 258.27 10879760 CHEMBL333230 BXGC0004398 Rhapontin C21H24O9 GKAJCVFOJGXVIA-IHWYPQMZSA-N COC1=CC=C(\C=C/C2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2)C=C1O InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2- 2-{3-hydroxy-5-[(Z)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 420.41 BXGC0004399 Trimethylpyrazine C7H10N2 IAEGWXHKWJGQAZ-UHFFFAOYSA-N CC1=NC(C)=C(C)N=C1 InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3 2,3,5-trimethylpyrazine 122.17 26808 CHEMBL320146 BXGC0004400 2,6-Dimethyl-5-heptenal, 9CI C9H16O YGFGZTXGYTUXBA-UHFFFAOYSA-N CC(CCC=C(C)C)C=O InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3 2,6-dimethylhept-5-enal 140.22 61016 CHEMBL3184983 BXGC0004401 2-Ethylpyrazine C6H8N2 KVFIJIWMDBAGDP-UHFFFAOYSA-N CCC1=CN=CC=N1 InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3 2-ethylpyrazine 108.14 26331 CHEMBL97525 BXGC0004402 2-Methoxy-3-methylpyrazine C6H8N2O VKJIAEQRKBQLLA-UHFFFAOYSA-N COC1=C(C)N=CC=N1 InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3 2-methoxy-3-methylpyrazine 124.14 17898 CHEMBL329881 BXGC0004403 5-Methyl-2-phenyl-2-hexenal C13H16O YURDCJXYOLERLO-LCYFTJDESA-N CC(C)C\C=C(\C=O)C1=CC=CC=C1 InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9- (2E)-5-methyl-2-phenylhex-2-enal 188.27 5370602 BXGC0004404 3-(Methylthio)propanal C4H8OS CLUWOWRTHNNBBU-UHFFFAOYSA-N CSCCC=O InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 3-(methylsulfanyl)propanal 104.17 18635 CHEMBL333298 BXGC0004405 4-Methyl-5-vinylthiazole C6H7NS QUAMMXIRDIIGDJ-UHFFFAOYSA-N CC1=C(SC=N1)C=C InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3 5-ethenyl-4-methyl-1,3-thiazole 125.19 15654 BXGC0004406 Norfuraneol C5H6O3 DLVYTANECMRFGX-UHFFFAOYSA-N CC1=C(O)C(=O)CO1 InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3 4-hydroxy-5-methyl-2,3-dihydrofuran-3-one 114.1 4564493 4XX CHEMBL3182150 BXGC0004407 2-Methoxy-3-(2-methylpropyl)pyrazine C9H14N2O UXFSPRAGHGMRSQ-UHFFFAOYSA-N COC1=NC=CN=C1CC(C)C InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3 2-methoxy-3-(2-methylpropyl)pyrazine 166.22 32594 DB04512 PRZ CHEMBL97355 BXGC0004408 2-(2-Methylpropyl)thiazole C7H11NS CMPVUVUNJQERIT-UHFFFAOYSA-N CC(C)CC1=NC=CS1 InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3 2-(2-methylpropyl)-1,3-thiazole 141.23 62725 CHEMBL1870000 BXGC0004409 gamma-Glutamyl-S-methylcysteine sulfoxide C9H16N2O6S MQEBEBZYRKXMDL-UHFFFAOYSA-N CS(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C9H16N2O6S/c1-18(17)4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) 2-amino-4-[(1-carboxy-2-methanesulfinylethyl)carbamoyl]butanoic acid 280.3 13894651 BXGC0004410 Methyleugenol C11H14O2 ZYEMGPIYFIJGTP-UHFFFAOYSA-N COC1=C(OC)C=C(CC=C)C=C1 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 1,2-dimethoxy-4-(prop-2-en-1-yl)benzene 178.23 7127 50379791 CHEMBL108861 BXGC0004411 gamma-Glutamyl-S-(1-propenyl)cysteine sulfoxide C11H18N2O6S LMNDKWXDMBGGAL-GORDUTHDSA-N C\C=C\S(=O)CC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+ 2-amino-4-({1-carboxy-2-[(1E)-prop-1-ene-1-sulfinyl]ethyl}carbamoyl)butanoic acid 306.34 18410556 BXGC0004412 Methyl propyl trisulfide C4H10S3 ZOYASYRPGHCQHW-UHFFFAOYSA-N CCCSSSC InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3 1-methyl-3-propyltrisulfane 154.32 5319765 BXGC0004413 Methyl propyl disulfide C4H10S2 PUCHCUYBORIUSM-UHFFFAOYSA-N CCCSSC InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3 1-(methyldisulfanyl)propane 122.25 16592 BXGC0004414 1,7-Diphenyl-4-hepten-3-one C19H20O UDNMYDZHPMNIEQ-RIYZIHGNSA-N O=C(CCC1=CC=CC=C1)\C=C\CCC1=CC=CC=C1 InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+ (4E)-1,7-diphenylhept-4-en-3-one 264.36 5316932 CHEMBL240484 BXGC0004415 N-gamma-Glutamyl-S-allylcysteine C11H18N2O5S FUTHBNRZCFKVQZ-UHFFFAOYSA-N NC(CCC(=O)NC(CSCC=C)C(O)=O)C(O)=O InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18) 2-amino-4-{[1-carboxy-2-(prop-2-en-1-ylsulfanyl)ethyl]carbamoyl}butanoic acid 290.34 11193907 BXGC0004416 Methyl (methylthio)methyl disulfide C3H8S3 MYIOBINSHMEDEY-UHFFFAOYSA-N CSCSSC InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3 (methyldisulfanyl)(methylsulfanyl)methane 140.29 93236 CHEMBL1988732 BXGC0004417 Prenyl glucoside C11H20O6 GQJQCKUJCHMTNF-UHFFFAOYSA-N CC(C)=CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C11H20O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h3,7-15H,4-5H2,1-2H3 2-(hydroxymethyl)-6-[(3-methylbut-2-en-1-yl)oxy]oxane-3,4,5-triol 248.27 14239303 BXGC0004418 Acetylsalvipisone C22H26O4 MCXIDKIJSQDYCT-UHFFFAOYSA-N CC(C)C1=C(OC(C)=O)C(=O)C2=C(C=CC(C)=C2CCCC(C)=C)C1=O InChI=1S/C22H26O4/c1-12(2)8-7-9-16-14(5)10-11-17-19(16)21(25)22(26-15(6)23)18(13(3)4)20(17)24/h10-11,13H,1,7-9H2,2-6H3 7-methyl-8-(4-methylpent-4-en-1-yl)-1,4-dioxo-3-(propan-2-yl)-1,4-dihydronaphthalen-2-yl acetate 354.44 102066549 BXGC0004419 Physalin E acetate C30H34O12 RDXUOLZCAJWFGV-UHFFFAOYSA-N CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C12 InChI=1S/C30H34O12/c1-13(31)39-16-10-27(36)8-5-6-17(32)25(27,3)14-7-9-28(37)23(35)41-26(4)18-11-24(2)15(22(34)40-18)12-38-29(19(14)16)21(33)20(24)30(26,28)42-29/h5-6,14-16,18-20,36-37H,7-12H2,1-4H3 5,14-dihydroxy-2,9,26-trimethyl-4,10,22,29-tetraoxo-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacos-11-en-16-yl acetate 586.58 131751197 BXGC0004420 11a,12a-Epoxy-3b-hydroxy-28,13-oleananolide 3-acetate C32H48O5 RJEUVXAJCYTMIC-UHFFFAOYSA-N CC(=O)OC1CCC2(C)C(CCC3(C)C2C2OC2C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C InChI=1S/C32H48O5/c1-18(33)35-21-10-11-28(6)19(27(21,4)5)9-12-29(7)23(28)22-24(36-22)32-20-17-26(2,3)13-15-31(20,25(34)37-32)16-14-30(29,32)8/h19-24H,9-17H2,1-8H3 6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,1?.02,?.0?,1?.0?,11.01?,23]pentacosan-9-yl acetate 512.72 13818991 BXGC0004421 Ampeloside Bf2 C45H76O21 UTRJXEOCVQXSFY-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H76O21/c1-17(16-60-40-36(56)33(53)31(51)27(13-46)62-40)5-8-45(59)18(2)30-26(66-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)61-41-38(58)35(55)39(29(15-48)64-41)65-42-37(57)34(54)32(52)28(14-47)63-42/h17-42,46-59H,5-16H2,1 16-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,15,19-triol 953.07 14187146 BXGC0004422 Ampeloside Bf1 C51H86O26 RPLNTGAJLNTPGI-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H86O26/c1-18(17-69-45-39(64)36(61)33(58)28(13-52)71-45)5-8-51(68)19(2)32-27(77-51)10-22-20-9-24(56)23-11-26(25(57)12-50(23,4)21(20)6-7-49(22,32)3)70-46-41(66)38(63)43(31(16-55)74-46)75-48-42(67)44(35(60)30(15-54)73-48)76-47-40(65)37(62)34(59)2 16-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyc 1115.21 14187144 BXGC0004423 Sandosapogenol C30H48O3 FAIBWMGLHJMWQD-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1 InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3 3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde 456.7 75006725 BXGC0004424 Sandosaponin B C48H76O19 WIHKYILMSPQBIM-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1 InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,20,22-38,40-42,4 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxa 957.11 73981728 BXGC0004425 Sandosaponin A C48H76O19 JTXVTHCLTOUSSL-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1 InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-4 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]ox 957.11 178247 BXGC0004426 6-Hydroxypentadecanedioic acid C15H28O5 PNEJUHLZEPRMHF-UHFFFAOYSA-N OC(CCCCCCCCC(O)=O)CCCCC(O)=O InChI=1S/C15H28O5/c16-13(10-7-8-12-15(19)20)9-5-3-1-2-4-6-11-14(17)18/h13,16H,1-12H2,(H,17,18)(H,19,20) 6-hydroxypentadecanedioic acid 288.38 131751198 BXGC0004427 Rollidecin D C37H66O6 KEMYLKFITCBCHA-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-13-16-19-22-33(39)34-25-26-36(43-34)35-24-23-32(42-35)21-18-15-12-10-11-14-17-20-31(38)28-30-27-29(2)41-37(30)40/h27,29,31-36,38-39H,3-26,28H2,1-2H3 3-(2-hydroxy-11-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5-methyl-2,5-dihydrofuran-2-one 606.92 85105044 BXGC0004428 Rollidecin C C35H62O6 KVJOKNWVKJJSNO-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3 3-(2-hydroxy-9-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}nonyl)-5-methyl-2,5-dihydrofuran-2-one 578.86 85117345 BXGC0004429 Theacitrin A C37H28O18 WCQMIZTZMRUYPY-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C2(O)C1C1(C=C(O)C(=O)C(O)=C1C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C37H28O18/c38-12-3-17(40)14-7-21(44)31(53-23(14)5-12)16-9-26(46)37(52)32(16)36(10-22(45)29(48)30(49)27(36)33(37)50)34-25(8-15-18(41)4-13(39)6-24(15)54-34)55-35(51)11-1-19(42)28(47)20(43)2-11/h1-6,9-10,21,25,31-32,34,38-45,47,49,52H,7-8H2 2-[5,7,8a-trihydroxy-1,6,8-trioxo-3-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-1H,3aH,3bH,6H,8H,8aH-cyclopenta[a]inden-3b-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 760.61 131751199 BXGC0004430 (1(10)E,4E,6a,8b)-8-Angeloyloxy-14-oxo-1(10),4,11(13)-germacratrien-12,6-olide C20H24O5 LLFFQXOEXCHHKX-VICSYAIFSA-N C\C=C(\C)C(=O)OC1C\C(C=O)=C/CC\C(C)=C\C2OC(=O)C(=C)C12 InChI=1S/C20H24O5/c1-5-13(3)19(22)24-17-10-15(11-21)8-6-7-12(2)9-16-18(17)14(4)20(23)25-16/h5,8-9,11,16-18H,4,6-7,10H2,1-3H3/b12-9+,13-5-,15-8+ 6-formyl-10-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate 344.4 131751200 BXGC0004431 7-(Methylthio)heptanenitrile C8H15NS MAMGGQVRQMBXMB-UHFFFAOYSA-N CSCCCCCCC#N InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3 7-(methylsulfanyl)heptanenitrile 157.28 5319789 BXGC0004432 Capsianoside III C50H84O26 AKJRMUURRHAKDT-DRPMNEMASA-N CC1OC(OCC2OC(OC3C(O)C(O)C(CO)OC3OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C=C)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C50H84O26/c1-7-50(6,76-49-44(39(63)33(57)28(19-53)72-49)75-46-41(65)36(60)31(55)26(17-51)70-46)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)20-67-48-43(38(62)32(56)27(18-52)71-48)74-47-42(66)37(61)34(58)29(73-47)21-68-45-40(64)35(59)30(54)25(5)69-45/h 2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2- 1101.19 131751201 BXGC0004433 Capsianoside II C50H84O25 NFBYZSYLZUMCFV-CVVMOWQVSA-N CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C50H84O25/c1-8-50(7,75-49-44(38(61)33(56)28(19-52)71-49)74-47-40(63)36(59)32(55)27(18-51)70-47)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)43(31(54)26(6)69-46)73-48-41(64)37(60)34(57)29(72-48)21-67-45-39(62)35(58)30(53)25(5)68-45/h8,1 2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methox 1085.19 131751202 BXGC0004434 Squamoxinone C37H68O7 JQYLOYZQPAYVNC-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-14-16-21-31(39)20-15-12-13-17-22-32-28-30(27-29(2)38)37(42)43-32/h30-36,39-41H,3-28H2,1-2H3 5-{7,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-3-(2-oxopropyl)oxolan-2-one 624.93 75069303 BXGC0004435 Castacrenin F C55H30O33 MLTBCPQCBQEVMT-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C3=C1C(=O)OC(C1OC(=O)C4=C(C1C1=C5C(=O)OC6=C7C(=CC(O)=C6O)C(=O)OC(C(O)=C1O)=C57)C(O)=C(O)C(O)=C34)C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC1OC2=O InChI=1S/C55H30O33/c56-10-1-6-15(33(64)29(10)60)16-7(2-11(57)30(61)34(16)65)51(77)84-44-14(5-82-49(6)75)83-50(76)8-3-12(58)31(62)35(66)17(8)19-26-20(37(68)41(72)36(19)67)21-27-22(39(70)42(73)38(21)69)25(47(87-53(27)79)48(44)88-54(26)80)23-28-24-18-9(52(78 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}-3,18,21,41,43-pentaoxanonacyclo[27.13.3.13?,?2.02,2?.0?,1?.011,1?.023,2?.03 1218.81 131751203 BXGC0004436 Castacrenin G C54H28O32 IVKFUZPXWZMSIV-UHFFFAOYSA-N OC1=C2C3C(=O)OC(C4C5=C6C(=O)OC7=C8C(=CC(O)=C7O)C(=O)OC(C(O)=C5OC34C1=O)=C68)C1OC(=O)C3=C2C(O)=C(O)C(O)=C3C2=C(O)C(O)=C(O)C=C2C(=O)OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12 InChI=1S/C54H28O32/c55-10-1-6-15(32(63)28(10)59)16-7(2-11(56)29(60)33(16)64)49(74)81-40-14(5-79-47(6)72)80-48(73)8-3-12(57)30(61)34(65)17(8)19-22-20(36(67)38(69)35(19)66)24-27-53(78)84-44(45(40)85-51(22)76)26-25-23-21-18-9(4-13(58)31(62)41(18)83-52(23)77) 7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.33?,??.2?1,??.02,2?.0?,1?.011,1?.023,2?.033,??.03?,?3.03?,?2.0?2,?1.0?3,??.03?,??]dohexaconta-5(10),6,8,11(16),12,14,23,25,27,29,31,33(57),34 1188.78 22834921 BXGC0004437 Erinacine D C27H42O7 ZQHNREXELVXBCG-UHFFFAOYSA-N CCOC1CC2C3=C(CCC3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C=C1C=O)C(C)C InChI=1S/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3 9-ethoxy-3a,5a-dimethyl-1-(propan-2-yl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde 478.62 9912965 BXGC0004438 Phaseolic acid C12H22O6 OPPXDBWFRYVXHW-UHFFFAOYSA-N OCCCCC(O)CCC(O)CCC(=O)C(O)=O InChI=1S/C12H22O6/c13-8-2-1-3-9(14)4-5-10(15)6-7-11(16)12(17)18/h9-10,13-15H,1-8H2,(H,17,18) 5,8,12-trihydroxy-2-oxododecanoic acid 262.3 73242171 BXGC0004439 Porric acid C C14H10O5 XERKTCDLFDGUHP-UHFFFAOYSA-N CC1=C2C(OC3=C2C=C(O)C=C3C(O)=O)=CC(O)=C1 InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(14(17)18)13(9)19-11/h2-5,15-16H,1H3,(H,17,18) 4,11-dihydroxy-13-methyl-8-oxatricyclo[7.4.0.02,?]trideca-1(13),2(7),3,5,9,11-hexaene-6-carboxylic acid 258.23 478956 BXGC0004440 Theacitrin C C44H32O22 QEYQVVWKYDOOSW-UHFFFAOYSA-N OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(=O)C2(O)C1C1(C=C(O)C(=O)C(O)=C1C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C44H32O22/c45-15-5-20(47)17-9-29(65-41(60)13-1-22(49)33(55)23(50)2-13)37(63-27(17)7-15)19-11-31(54)44(62)38(19)43(12-26(53)35(57)36(58)32(43)39(44)59)40-30(10-18-21(48)6-16(46)8-28(18)64-40)66-42(61)14-3-24(51)34(56)25(52)4-14/h1-8,11-12,29-30,37 2-{3b-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-5,7,8a-trihydroxy-1,6,8-trioxo-1H,3aH,3bH,6H,8H,8aH-cyclopenta[a]inden-3-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 912.71 131751204 BXGC0004441 Blennin A C15H22O3 WAZRIBIDVKNFFE-UHFFFAOYSA-N CC1C=C2C(COC2=O)C(O)C2CC(C)(C)CC12 InChI=1S/C15H22O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4,8,10-13,16H,5-7H2,1-3H3 4-hydroxy-6,6,8-trimethyl-1H,3H,3aH,4H,4aH,5H,6H,7H,7aH,8H-azuleno[5,6-c]furan-1-one 250.33 14109863 BXGC0004442 Blennin D C15H22O4 VQGAZALZDFKYPA-UHFFFAOYSA-N CC1C=C2C(COC2=O)C(O)C2CC(C)(C)CC12O InChI=1S/C15H22O4/c1-8-4-9-10(6-19-13(9)17)12(16)11-5-14(2,3)7-15(8,11)18/h4,8,10-12,16,18H,5-7H2,1-3H3 4,7a-dihydroxy-6,6,8-trimethyl-1H,3H,3aH,4H,4aH,5H,6H,7H,7aH,8H-azuleno[5,6-c]furan-1-one 266.33 13995417 BXGC0004443 Castacrenin D C48H30O30 VARQYHJHQAIRAT-UHFFFAOYSA-N OC(=O)C1=CC(O)=C(O)C(O)=C1C1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O InChI=1S/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73 3,4,5-trihydroxy-2-{7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.13?,?2.02,2?.0?,1?.011,1?.023,2?.033,??.03?,3?]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-p 1086.73 131751205 BXGC0004444 Castacrenin E C47H28O29 IPFQZCIOMMYBJU-UHFFFAOYSA-N OC(=O)C1=C2C3C4OC(=O)C5C(=C(O)C(=O)C35OC2=C(O)C(O)=C1)C1=C2C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC1C4OC2=O InChI=1S/C47H28O29/c48-10-2-7-15(29(56)25(10)52)16-8(3-11(49)26(53)30(16)57)44(68)73-36-14(5-71-42(7)66)72-43(67)9-4-12(50)27(54)31(58)17(9)19-21-20(33(60)35(62)32(19)59)22-24-46(70)74-38(39(36)75-45(21)69)23-18-6(41(64)65)1-13(51)28(55)37(18)76-47(23,24) 7,8,9,12,13,14,25,26,27,30,31,32,35,40,41-pentadecahydroxy-4,17,22,36,48,51-hexaoxo-3,18,21,38,47,50-hexaoxaundecacyclo[27.17.3.33?,??.02,2?.0?,1?.011,1?.023,2?.033,??.03?,??.03?,??.03?,?2]dopentaconta-5(10),6,8,11,13,15,23,25,27,29,31,33(49),34,39,41,43- 1056.71 131751206 BXGC0004445 Chatenaytrienin 3 C37H64O2 GUVSPYLGMPIRFT-BPAZRZBWSA-N CCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h14-15,18-19,22-23,34-35H,3-13,16-17,20-21,24-33H2,1-2H3/b15-14+,19-18+,23-22+ 3-[(11E,15E,19E)-dotriaconta-11,15,19-trien-1-yl]-5-methyl-2,5-dihydrofuran-2-one 540.9 131751207 BXGC0004446 Muridienin 4 C37H66O2 JMBHJZMDMSBICG-HOTZHUKSSA-N CCCCCCCCCCCC\C=C\CC\C=C\CCCCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h14-15,18-19,34-35H,3-13,16-17,20-33H2,1-2H3/b15-14+,19-18+ 3-[(15E,19E)-dotriaconta-15,19-dien-1-yl]-5-methyl-2,5-dihydrofuran-2-one 542.92 131751208 BXGC0004447 Muridienin 3 C37H66O2 YNPRPJJXZAYRPA-ONFQLNJISA-N CCCCCCCCCCCCCCCC\C=C\CC\C=C\CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h18-19,22-23,34-35H,3-17,20-21,24-33H2,1-2H3/b19-18+,23-22+ 3-[(11E,15E)-dotriaconta-11,15-dien-1-yl]-5-methyl-2,5-dihydrofuran-2-one 542.92 131751209 BXGC0004448 Chatenaytrienin 4 C37H64O2 BOWRZSGIKPRYCT-FEBUJWIGSA-N CCCCCCCCCC\C=C/CC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h12-13,16-17,20-21,34-35H,3-11,14-15,18-19,22-33H2,1-2H3/b13-12-,17-16+,21-20+ 3-[(13E,17E,21Z)-dotriaconta-13,17,21-trien-1-yl]-5-methyl-2,5-dihydrofuran-2-one 540.9 131751210 BXGC0004449 Muridienin 2 C37H66O2 PGJOSPXBOBXUCT-HIASSRJUSA-N CCCCCCCCCCCCCC\C=C\CC\C=C\CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h16-17,20-21,34-35H,3-15,18-19,22-33H2,1-2H3/b17-16+,21-20+ 3-[(13E,17E)-dotriaconta-13,17-dien-1-yl]-5-methyl-2,5-dihydrofuran-2-one 542.92 131751211 BXGC0004450 Chatenaytrienin 1 C35H60O2 BALJQQWVUSFUJC-JPPMZZIVSA-N CCCCCCCCCC\C=C\CC\C=C\CC\C=C/CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h12-13,16-17,20-21,32-33H,3-11,14-15,18-19,22-31H2,1-2H3/b13-12+,17-16+,21-20- 5-methyl-3-[(11Z,15E,19E)-triaconta-11,15,19-trien-1-yl]-2,5-dihydrofuran-2-one 512.85 131751212 BXGC0004451 Porric acid B C15H12O6 YRDAFVVZXCAVIU-UHFFFAOYSA-N COC1=C(O)C2=C(C3=C(O2)C(=CC(O)=C3)C(O)=O)C(C)=C1 InChI=1S/C15H12O6/c1-6-3-10(20-2)12(17)14-11(6)8-4-7(16)5-9(15(18)19)13(8)21-14/h3-5,16-17H,1-2H3,(H,18,19) 4,10-dihydroxy-11-methoxy-13-methyl-8-oxatricyclo[7.4.0.02,?]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid 288.25 478957 BXGC0004452 Porric acid A C16H14O6 SXRYQQFROYXBDQ-UHFFFAOYSA-N COC1=CC2=C(OC3=C2C(C)=CC(OC)=C3O)C(=C1)C(O)=O InChI=1S/C16H14O6/c1-7-4-11(21-3)13(17)15-12(7)9-5-8(20-2)6-10(16(18)19)14(9)22-15/h4-6,17H,1-3H3,(H,18,19) 10-hydroxy-4,11-dimethoxy-13-methyl-8-oxatricyclo[7.4.0.02,?]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid 302.28 478958 BXGC0004453 Anhydrosafflor Yellow B C48H52O26 LBOXAMKXVULZTI-YDWXAUTNSA-N OCC(O)C(O)C(O)C1OC2=C(C1C1=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(O)=C(C(=O)\C=C\C3=CC=C(O)C=C3)C1=O)C(=O)C(C(=O)\C=C\C1=CC=C(O)C=C1)=C(O)C2(O)C1OC(CO)C(O)C(O)C1O InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h 6,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-(1,2,3,4-tetrahydroxybutyl)-3-{2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}-7-[3,4,5-trihydroxy-6-(hydroxym 1044.91 BXGC0004454 Omphalotin A C69H115N13O12 RPRXGEAIZUOLRT-UHFFFAOYSA-N CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)C InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-3 9,21,30-tris(butan-2-yl)-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone 1318.73 23590061 BXGC0004455 5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran C15H18O3 PQFYUXKMWDLCDV-UHFFFAOYSA-N CC(C)=CCCC(O)C1=CC2=CC(O)=CC=C2O1 InChI=1S/C15H18O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,13,16-17H,3,5H2,1-2H3 2-(1-hydroxy-5-methylhex-4-en-1-yl)-1-benzofuran-5-ol 246.3 10610429 BXGC0004456 Dulxanthone C C25H28O6 ZAAAUPCCIDWPPI-UHFFFAOYSA-N COC1=C(O)C2=C(C(CC=C(C)C)=C1)C(=O)C1=C(O2)C(CC=C(C)C)=C(OC)C=C1O InChI=1S/C25H28O6/c1-13(2)7-9-15-11-19(30-6)22(27)25-20(15)23(28)21-17(26)12-18(29-5)16(24(21)31-25)10-8-14(3)4/h7-8,11-12,26-27H,9-10H2,1-6H3 1,5-dihydroxy-3,6-dimethoxy-4,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 424.49 10670015 BXGC0004457 Suspensolide F C21H34O12 HOCKGUMMVOPFFC-UHFFFAOYSA-N CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12 InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3 6,7-dihydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate 478.49 14466263 BXGC0004458 Chaetoglobosin N C33H38N2O5 KPZHIOQEYKRXQD-KHQVSARKSA-N [H][C@]1(NC(=O)C23[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)C(=O)CCC2=O)[C@@H]2O[C@]2(C)[C@@H](C)[C@@]13[H])[C@H](C)C1=CNC2=C1C=CC=C2 InChI=1S/C33H38N2O5/c1-17-9-8-11-23-30-32(5,40-30)20(4)27-28(19(3)22-16-34-24-12-7-6-10-21(22)24)35-31(39)33(23,27)26(37)14-13-25(36)29(38)18(2)15-17/h6-8,10-12,15-17,19-20,23,27-28,30,34H,9,13-14H2,1-5H3,(H,35,39)/b11-8+,18-15+/t17-,19+,20-,23-,27-,28-,3 (7Z,11E)-19-[1-(1H-indol-3-yl)ethyl]-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,1?.01?,1?]henicosa-7,11-diene-2,5,6,21-tetrone 542.67 BXGC0004459 9-Hydroxycalabaxanthone C24H24O6 HQWHKELJHUFLGD-UHFFFAOYSA-N COC1=C(O)C=C2OC3=C(C(O)=C4C=CC(C)(C)OC4=C3)C(=O)C2=C1CC=C(C)C InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one 408.44 5495929 50311741 CHEMBL561643 BXGC0004460 (R)-Norisocorydine C19H21NO4 OHDQLTAYHMLRBA-GFCCVEGCSA-N [H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C1C(CCN2)=CC(OC)=C3OC InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m1/s1 (9R)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol 327.37 131751215 BXGC0004461 1-(2,4-Dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-5-yl]-1-propanone C25H28O5 NZEMOONSVTXJCP-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2=C(O)C=CC(CCC(=O)C3=C(O)C=C(O)C=C3)=C2C=C1 InChI=1S/C25H28O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11-12,14-15,26,28-29H,4,6,10,13H2,1-3H3 1-(2,4-dihydroxyphenyl)-3-[8-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-5-yl]propan-1-one 408.49 21637213 BXGC0004462 10,20-Dihydroxyeicosanoic acid C20H40O4 RIIQXYZWFWMFSB-UHFFFAOYSA-N OCCCCCCCCCCC(O)CCCCCCCCC(O)=O InChI=1S/C20H40O4/c21-18-14-10-6-2-1-3-7-11-15-19(22)16-12-8-4-5-9-13-17-20(23)24/h19,21-22H,1-18H2,(H,23,24) 10,20-dihydroxyicosanoic acid 344.53 14259007 BXGC0004463 4-Nerolidylcatechol C21H30O2 ZBZZDHDWRSFLAY-GZTJUZNOSA-N CC(C)=CCC\C(C)=C\CCC(C)(C=C)C1=CC(O)=C(O)C=C1 InChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+ 4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol 314.46 5352089 BXGC0004464 5-Hydroxy-2-(5-methyl-1-oxo-4-hexenyl)benzofuran C15H16O3 LQWRIKCEOOIFSI-UHFFFAOYSA-N CC(C)=CCCC(=O)C1=CC2=CC(O)=CC=C2O1 InChI=1S/C15H16O3/c1-10(2)4-3-5-13(17)15-9-11-8-12(16)6-7-14(11)18-15/h4,6-9,16H,3,5H2,1-2H3 1-(5-hydroxy-1-benzofuran-2-yl)-5-methylhex-4-en-1-one 244.29 10824187 CHEMBL508072 BXGC0004465 Trilobalicin C35H62O8 FTBUPRVFMAYNFL-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-13-16-29(37)33-21-22-34(43-33)31(39)19-18-30(38)32-20-17-28(42-32)15-12-10-11-14-27(36)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3 3-[7-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxyheptyl]-5-methyl-2,5-dihydrofuran-2-one 610.86 10371554 BXGC0004466 Glyurallin B C25H26O6 DPLWUTYEBRKBLI-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC(O)=C1O)C1=COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(28)23(15)29)18-12-31-25-17(8-6-14(3)4)19(26)11-20(27)22(25)24(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 422.47 15818599 CHEMBL4068000 BXGC0004467 Panaxytriol C17H26O3 RDIMTXDFGHNINN-UHFFFAOYSA-N CCCCCCCC(O)C(O)CC#CC#CC(O)C=C InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3 heptadec-1-en-4,6-diyne-3,9,10-triol 278.39 93484 BXGC0004468 Zanthodioline C16H19NO5 GQGXEILPTLCMFO-UHFFFAOYSA-N COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(C)C(O)C1O InChI=1S/C16H19NO5/c1-16(2)14(19)12(18)10-13(22-16)8-6-5-7-9(21-4)11(8)17(3)15(10)20/h5-7,12,14,18-19H,1-4H3 3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-2H,3H,4H,5H,6H-pyrano[3,2-c]quinolin-5-one 305.33 78384601 BXGC0004469 Benzosimuline C20H19NO2 OSBHLKXCNYMURI-UHFFFAOYSA-N CN1C(=O)C2=C(OC(C)(C)C3=C2C=C(C)C=C3)C2=CC=CC=C12 InChI=1S/C20H19NO2/c1-12-9-10-15-14(11-12)17-18(23-20(15,2)3)13-7-5-6-8-16(13)21(4)19(17)22/h5-11H,1-4H3 8,13,17,17-tetramethyl-18-oxa-8-azatetracyclo[8.8.0.02,?.011,1?]octadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one 305.37 5321951 BXGC0004470 Stigmast-22-ene-3,6-dione C29H46O2 FJQGCLCMDPGZHC-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,18-20,22-26H,7,10-17H2,1-6H3/b9-8+ 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-5,8-dione 426.67 131751216 BXGC0004471 14-Hydroxy-7-methylrosmanol C21H28O6 LBJNLIBZUVWVTE-UHFFFAOYSA-N COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C1C(O)=C(C(C)C)C(O)=C2O InChI=1S/C21H28O6/c1-9(2)10-13(22)11-12(15(24)14(10)23)21-8-6-7-20(3,4)18(21)17(16(11)26-5)27-19(21)25/h9,16-18,22-24H,6-8H2,1-5H3 3,4,6-trihydroxy-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.01,1?.02,?]hexadeca-2(7),3,5-trien-15-one 376.44 131751217 BXGC0004472 14-Methoxy-7-methylrosmanol C22H30O6 DHNUPRDARUHAJK-UHFFFAOYSA-N COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C1C(OC)=C(C(C)C)C(O)=C2O InChI=1S/C22H30O6/c1-10(2)11-14(23)15(24)13-12(16(11)26-5)17(27-6)18-19-21(3,4)8-7-9-22(13,19)20(25)28-18/h10,17-19,23-24H,7-9H2,1-6H3 3,4-dihydroxy-6,8-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.01,1?.02,?]hexadeca-2(7),3,5-trien-15-one 390.47 76401227 BXGC0004473 (9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid C18H30O3 RIGGEAZDTKMXSI-JPAZTHTMSA-N CC\C=C\C\C=C\C=C\C(O)CCCCCCCC(O)=O InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3+,8-6+,14-11+ (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoic acid 294.43 13917187 BXGC0004474 Blumenol C O-[rhamnosyl-(1->6)-glucoside] C25H42O11 XTPQCRPHXZBRMP-UHFFFAOYSA-N CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C25H42O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h8,12-13,15-24,27-32H,6-7,9-10H2,1-5H3 3,5,5-trimethyl-4-{3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butyl}cyclohex-2-en-1-one 518.59 85183002 BXGC0004475 Blumenol C O-[apiosyl-(1->6)-glucoside] C24H40O11 TUDVISHNHBQYQJ-UHFFFAOYSA-N CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C24H40O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h7,13,15-22,25,27-31H,5-6,8-11H2,1-4H3 4-(3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl)-3,5,5-trimethylcyclohex-2-en-1-one 504.57 85192078 BXGC0004476 Squamocin F C37H66O7 OMAAXGPFIAQGDB-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCC(O)CCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-21-30(38)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 3-(10,13-dihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 85130822 BXGC0004477 Arachisprenol 10 C50H82O RORDEOUGMCQERP-CIONGFHOSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CO InChI=1S/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3/b42-23+,43-25 (2Z,6Z,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol 699.19 131751218 BXGC0004478 Arachisprenol 11 C55H90O TXKJNHBRVLCYFX-VXMSOYOFSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CO InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2 (2E,6Z,10Z,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol 767.3 131751219 BXGC0004479 Arachisprenol 12 C60H98O BDMCAOBQLHJGBE-IMJPMKAYSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,3 (2E,6E,10Z,14Z,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol 835.42 131751220 BXGC0004480 8'-Episesaminone C20H18O7 RZIWMSJDPYUACC-UHFFFAOYSA-N OCC1C(COC1C1=CC2=C(OCO2)C=C1)C(=O)C1=CC2=C(OCO2)C=C1 InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2 [2-(2H-1,3-benzodioxol-5-yl)-4-(2H-1,3-benzodioxole-5-carbonyl)oxolan-3-yl]methanol 370.35 53462696 BXGC0004481 Niazinin A C30H42N2O12S2 MQWPWNAFSMSELZ-UHFFFAOYSA-N COC(=S)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1.CO\C(S)=N/CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1 InChI=1S/2C15H21NO6S/c2*1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h2*3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23) (E)-(methyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenecarboximidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methoxycarbothioamide 686.79 BXGC0004482 Niazinin B C15H21NO6S ZOIAMMQYAZSWRX-UHFFFAOYSA-N COC(=S)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1 InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23) N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methoxycarbothioamide 343.4 89812211 BXGC0004483 (E)-N-[(4-hydroxyphenyl)methyl]methoxycarbothioamide 4'-(tri-acetylrhamnoside) C21H27NO9S IIJDSGYHWDZVCW-FXCHBBSNSA-N CO\C(S)=N/CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1 InChI=1S/C21H27NO9S/c1-11-17(28-12(2)23)18(29-13(3)24)19(30-14(4)25)20(27-11)31-16-8-6-15(7-9-16)10-22-21(32)26-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,32)/t11-,17-,18+,19+,20-/m0/s1 (2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate 469.51 10367398 BXGC0004484 (Z)-N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside) C22H29NO9S WYFYRQBBNVSDHV-CDEOHPBMSA-N CCO\C(S)=N\CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C=C1 InChI=1S/C22H29NO9S/c1-6-27-22(33)23-11-16-7-9-17(10-8-16)32-21-20(31-15(5)26)19(30-14(4)25)18(12(2)28-21)29-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,33)/t12-,18-,19+,20+,21-/m0/s1 (2S,3S,4R,5R,6S)-4,5-bis(acetyloxy)-6-(4-{[(Z)-[ethoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate 483.53 10323025 BXGC0004485 Niazimicin A C32H46N2O12S2 FAHJOMFTPISLNV-UHFFFAOYSA-N CCOC(=S)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1.CCO\C(S)=N/CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1 InChI=1S/2C16H23NO6S/c2*1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h2*4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24) (E)-(ethyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenecarboximidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)ethoxycarbothioamide 714.84 BXGC0004486 Niaziminin A C36H50N2O14S2 WWCNCMZCUJAKKO-UHFFFAOYSA-N CCOC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1.CCO\C(S)=N/CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1 InChI=1S/2C18H25NO7S/c2*1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h2*5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27) 6-(4-{[(E)-[ethoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate; 6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate 798.92 BXGC0004487 Niaziminin B C18H25NO7S NZQNGCULBWTLGQ-UHFFFAOYSA-N CCOC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1 InChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27) 6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate 399.46 85095594 BXGC0004488 Niazicinin A C17H23NO8 RHLFBIFJRZNCRZ-UHFFFAOYSA-N COC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1 InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22) 4,5-dihydroxy-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate 369.37 131751221 BXGC0004489 1-Isobutanol C21H27NO10 LCQPFOZNYVLABG-UHFFFAOYSA-N COC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C=C1 InChI=1S/C21H27NO10/c1-11-17(29-12(2)23)18(30-13(3)24)19(31-14(4)25)20(28-11)32-16-8-6-15(7-9-16)10-22-21(26)27-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,26) 4,5-bis(acetyloxy)-6-(4-{[(methoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate 453.44 131751222 BXGC0004490 Bis-N-butyl phthalate C22H29NO10 GTQXJGMYZPFFKR-UHFFFAOYSA-N CCOC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C=C1 InChI=1S/C22H29NO10/c1-6-28-22(27)23-11-16-7-9-17(10-8-16)33-21-20(32-15(5)26)19(31-14(4)25)18(12(2)29-21)30-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,27) 4,5-bis(acetyloxy)-6-(4-{[(ethoxycarbonyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate 467.47 78385899 BXGC0004491 L-2-Aminoethyl seryl phosphate C5H13N2O6P UQDJGEHQDNVPGU-UHFFFAOYSA-N NCCOP(O)(=O)OCC(N)C(O)=O InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11) 2-amino-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propanoic acid 228.14 3295461 BXGC0004492 3,5-Dihydroxyergosta-7,22-dien-6-one C28H44O3 KAIVGEVOBNIWLR-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3CCC12C InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-5,7-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 428.65 6293947 BXGC0004493 3-Methyl-3-butenyl apiosyl-(1->6)-glucoside C16H28O10 DZEALCQVCAOHSL-UHFFFAOYSA-N CC(=C)CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C16H28O10/c1-8(2)3-4-23-14-12(20)11(19)10(18)9(26-14)5-24-15-13(21)16(22,6-17)7-25-15/h9-15,17-22H,1,3-7H2,2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-methylbut-3-en-1-yl)oxy]oxane-3,4,5-triol 380.39 131751223 BXGC0004494 Dimethyl (1R*,2R*,3R*)-2-carboxy-3-(3,4-dihydroxyphenyl)-2,3-dihydro-5,6-dihydroxy-1H-indene-1-acetate C20H20O8 CWIZKMYGNOEFKO-UHFFFAOYSA-N COC(=O)CC1C(C(C2=C1C=C(O)C(O)=C2)C1=CC=C(O)C(O)=C1)C(=O)OC InChI=1S/C20H20O8/c1-27-17(25)8-12-10-6-15(23)16(24)7-11(10)18(19(12)20(26)28-2)9-3-4-13(21)14(22)5-9/h3-7,12,18-19,21-24H,8H2,1-2H3 methyl 1-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-(2-methoxy-2-oxoethyl)-2,3-dihydro-1H-indene-2-carboxylate 388.37 131751224 BXGC0004495 Prenyl apiosyl-(1->6)-glucoside C16H28O10 IBDIFTBEAJHIPD-UHFFFAOYSA-N CC(C)=CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C16H28O10/c1-8(2)3-4-23-14-12(20)11(19)10(18)9(26-14)5-24-15-13(21)16(22,6-17)7-25-15/h3,9-15,17-22H,4-7H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-methylbut-2-en-1-yl)oxy]oxane-3,4,5-triol 380.39 85267297 BXGC0004496 3-Epicycloeucalenol C30H50O HUNLTIZKNQDZEI-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3 7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 426.72 543796 BXGC0004497 3-O-Acetylepisamarcandin C26H34O6 RIPKCRCUFJSKKD-UHFFFAOYSA-N CC(=O)OC1CCC2(C)C(COC3=CC4=C(C=CC(=O)O4)C=C3)C(C)(O)CCC2C1(C)C InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3 6-hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate 442.54 3095106 CHEMBL1478000 BXGC0004498 Lablaboside D C60H94O28 SILMXHKXFXVRML-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37( 6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hyd 1263.37 73808768 BXGC0004499 Lablaboside E C66H106O32 SHUUAUOAWODYLP-UHFFFAOYSA-N CC1OC(OC2C(C)OC(OC3C(O)C(O)C(CO)OC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O InChI=1S/C66H106O32/c1-24-34(70)38(74)45(81)54(87-24)93-48-26(3)89-56(47(83)44(48)80)96-51-41(77)37(73)30(22-68)91-58(51)98-60(86)66-18-16-61(4,5)20-28(66)27-10-11-32-62(6)14-13-33(63(7,23-69)31(62)12-15-65(32,9)64(27,8)17-19-66)92-59-52(43(79)42(78)49(94 6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icos 1411.53 73808769 BXGC0004500 Lablaboside F C66H106O31 NRWHQLLFSRFPCQ-UHFFFAOYSA-N CC1OC(OC2C(C)OC(OC3C(O)C(O)C(CO)OC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O InChI=1S/C66H106O31/c1-24-34(69)38(73)45(80)54(86-24)92-48-26(3)88-56(47(82)44(48)79)95-51-41(76)37(72)30(23-68)90-58(51)97-60(85)66-19-17-61(4,5)21-28(66)27-11-12-32-63(8)15-14-33(62(6,7)31(63)13-16-65(32,10)64(27,9)18-20-66)91-59-52(43(78)42(77)49(93-59 6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-y 1395.53 73808770 BXGC0004501 Tsugaric acid B C33H52O5 ZCMJUAGNOJTZBJ-UHFFFAOYSA-N CC(CCC(C1C(O)CC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O)C(C)=C InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h20,22,25-28,35H,1,10-18H2,2-9H3,(H,36,37) 2-[5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-5,6-dimethylhept-6-enoic acid 528.76 75051782 BXGC0004502 (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol C18H30O5 CLQUNRBWTPVVAG-UHFFFAOYSA-N COC1OC2(CC3CCC(O)C(C)C3(C)C(OC)C2=C1C)OC InChI=1S/C18H30O5/c1-10-14-15(20-4)17(3)11(2)13(19)8-7-12(17)9-18(14,22-6)23-16(10)21-5/h11-13,15-16,19H,7-9H2,1-6H3 2,4,9a-trimethoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-ol 326.43 131751225 BXGC0004503 (3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol C22H34O6 MEKWGZJWKCYLQM-XYOKQWHBSA-N COC1OC2(CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C2=C1C)OC InChI=1S/C22H34O6/c1-8-12(2)19(24)27-18-17-13(3)20(25-6)28-22(17,26-7)11-15-9-10-16(23)14(4)21(15,18)5/h8,14-16,18,20,23H,9-11H2,1-7H3/b12-8+ 6-hydroxy-2,9a-dimethoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 394.5 131751226 BXGC0004504 Melilotussaponin O1 C53H86O22 JFAPKKOOIAVSGI-UHFFFAOYSA-N CC1OC(OC2C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)C(O)=O)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C53H86O22/c1-22-31(58)34(61)38(65)45(69-22)75-42-39(72-44-37(64)32(59)25(56)20-68-44)33(60)26(19-54)70-47(42)74-41-36(63)35(62)40(43(66)67)73-46(41)71-30-12-13-50(5)27(51(30,6)21-55)11-14-53(8)28(50)10-9-23-24-17-48(2,3)18-29(57)49(24,4)15-16-52( 3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxy 1075.24 78101128 BXGC0004505 Lansimide 2 C36H36N2O5 JEXLBHFKFVMTFT-LATCQUSVSA-N CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1.CN1C(O)C(C(C(O)C1=O)C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C18H19NO3.C18H17NO2/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12;1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-11,14-17,20-21H,1H3;2-12,16-17,20H,1H3/b;12-11- 3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one; 5-hydroxy-3-methyl-6-phenyl-3,4,5,6-tetrahydro-3-benzazocin-4-one 576.68 BXGC0004506 Precarthamin C21H24O11 YIJNZIXWHVONBS-ZZXKWVIFSA-N OCC1OC(OC2=C(O)C=C(O)C(C(O)\C=C\C3=CC=C(O)C=C3)=C2O)C(O)C(O)C1O InChI=1S/C21H24O11/c22-8-14-16(27)18(29)19(30)21(31-14)32-20-13(26)7-12(25)15(17(20)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,11,14,16,18-19,21-30H,8H2/b6-3+ 2-(hydroxymethyl)-6-{2,4,6-trihydroxy-3-[(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenoxy}oxane-3,4,5-triol 452.41 131751229 BXGC0004507 Malvidin 3-glucoside-4-vinylphenol C31H29O13 QVDUZUIZMDYJSK-BGXVWEPQSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2 InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-32,36-38H,12H2,1-2H3,(H2-,33,34,35)/p+1/t23-,26-,27+,28-,31+/m1/s1 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 609.55 BXGC0004508 3-Hydroxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one C17H12O4 IZGJHVUQSWAPEG-UHFFFAOYSA-N CC1=CC=C(C=C1)C(=O)C1=C(O)C(=O)C2=CC=CC=C2O1 InChI=1S/C17H12O4/c1-10-6-8-11(9-7-10)14(18)17-16(20)15(19)12-4-2-3-5-13(12)21-17/h2-9,20H,1H3 3-hydroxy-2-(4-methylbenzoyl)-4H-chromen-4-one 280.27 137185905 BXGC0004509 1beta-Hydroxyalantolactone C15H20O3 FRNIMDDQCZHAFA-UHFFFAOYSA-N CC1CCC(O)C2(C)CC3OC(=O)C(=C)C3C=C12 InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3 8-hydroxy-5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 248.32 78117269 BXGC0004510 Xanthotoxol arabinoside C16H14O8 HBYXUKYDTXEALZ-UHFFFAOYSA-N OC1COC(OC2=C3OC(=O)C=CC3=CC3=C2OC=C3)C(O)C1O InChI=1S/C16H14O8/c17-9-6-22-16(12(20)11(9)19)24-15-13-8(3-4-21-13)5-7-1-2-10(18)23-14(7)15/h1-5,9,11-12,16-17,19-20H,6H2 9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-7H-furo[3,2-g]chromen-7-one 334.28 13846560 BXGC0004511 Heliespirone A C15H20O4 MATQAMIEUDKYBO-UHFFFAOYSA-N CC1=CC(=O)C2(CC1=O)OC(CC2C=C)C(C)(C)O InChI=1S/C15H20O4/c1-5-10-7-13(14(3,4)18)19-15(10)8-11(16)9(2)6-12(15)17/h5-6,10,13,18H,1,7-8H2,2-4H3 4-ethenyl-2-(2-hydroxypropan-2-yl)-8-methyl-1-oxaspiro[4.5]dec-7-ene-6,9-dione 264.32 75231864 BXGC0004512 (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol C12H14O3 AWGIRTJPUGDYCN-VOTSOKGWSA-N OC1COC(OC1)\C=C\C1=CC=CC=C1 InChI=1S/C12H14O3/c13-11-8-14-12(15-9-11)7-6-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2/b7-6+ 2-[(E)-2-phenylethenyl]-1,3-dioxan-5-ol 206.24 131751231 BXGC0004513 Malvidin 6-(6-p-coumaroylglucoside)-4-vinylphenol C40H35O15 DTVIIDYYHWSEEN-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C1=CC=C(O)C=C1)=CC(O)=C2 InChI=1S/C40H34O15/c1-49-29-13-21(14-30(50-2)34(29)45)38-39(25-17-26(20-6-10-23(42)11-7-20)52-27-15-24(43)16-28(53-38)33(25)27)55-40-37(48)36(47)35(46)31(54-40)18-51-32(44)12-5-19-3-8-22(41)9-4-19/h3-17,31,35-37,40,46-48H,18H2,1-2H3,(H3-,41,42,43,44,45)/p 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 755.7 BXGC0004514 3-Methoxy-2-(4-methylbenzoyl)-4H-1-benzopyran-4-one C18H14O4 JDTVHPZFOBNGBS-UHFFFAOYSA-N COC1=C(OC2=CC=CC=C2C1=O)C(=O)C1=CC=C(C)C=C1 InChI=1S/C18H14O4/c1-11-7-9-12(10-8-11)15(19)18-17(21-2)16(20)13-5-3-4-6-14(13)22-18/h3-10H,1-2H3 3-methoxy-2-(4-methylbenzoyl)-4H-chromen-4-one 294.3 131751233 BXGC0004515 Amino (methoxysulfinyl) pentasulfide CH5NO2S6 GVNHNXWRAMFPLL-UHFFFAOYSA-N COS(=O)SSSSSN InChI=1S/CH5NO2S6/c1-4-10(3)9-8-7-6-5-2/h2H2,1H3 methyl 5-aminopentasulfane-1-sulfinate 255.45 85756567 BXGC0004516 Niazidin C15H18N2O6S NYQKSLDPYVPTRT-UHFFFAOYSA-N CC1OC(OC2=CC=C(C\N=C(\S)OC#N)C=C2)C(O)C(O)C1O InChI=1S/C15H18N2O6S/c1-8-11(18)12(19)13(20)14(22-8)23-10-4-2-9(3-5-10)6-17-15(24)21-7-16/h2-5,8,11-14,18-20H,6H2,1H3,(H,17,24) (E)-1-(cyanooxy)-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenimidothioic acid 354.38 73103389 BXGC0004517 Lucyobroside C39H73NO9 ILIBLZKROFPFRG-OQHYMBEVSA-N CCCCCCCCCCCCC(O)C(\O)=N\C(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCCC InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-19-14-12-10-8-6-4-2/h18,20,25,27,31-37,39,41-46H,3-17,19,21-24,26,28-30H2,1-2H3,(H,40,47)/b20-18+,27-25+ (Z)-2-hydroxy-N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadeca-4,8-dien-2-yl]tetradecimidic acid 700 131751236 BXGC0004518 2,5-Dimethoxy-4-(2-propenyl)phenol C11H14O3 WPWFNFQROATLTG-UHFFFAOYSA-N COC1=CC(O)=C(OC)C=C1CC=C InChI=1S/C11H14O3/c1-4-5-8-6-11(14-3)9(12)7-10(8)13-2/h4,6-7,12H,1,5H2,2-3H3 2,5-dimethoxy-4-(prop-2-en-1-yl)phenol 194.23 11052523 BXGC0004519 gamma-Glutamyl-S-methylcysteine C9H16N2O5S UPCDLBPYWXOCOK-UHFFFAOYSA-N CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C9H16N2O5S/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16) 2-amino-4-{[1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}butanoic acid 264.3 13894650 BXGC0004520 Licorice glycoside B C35H36O15 DBMYJNREMDOYPY-ACFHMISVSA-N OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(OC2OCC(O)(COC(=O)\C=C\C3=CC=C(O)C=C3)C2O)C(O)C1O InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+ {5-[(2-{4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 696.65 131751237 BXGC0004521 Licorice glycoside A C36H38O16 BYQKEKUAWGGZTQ-QZRCSFIOSA-N COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(OC4=CC=C(\C=C\C(=O)C5=C(O)C=C(O)C=C5)C=C4)OC(CO)C(O)C3O)C2O)=C1 InChI=1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4+,13-6+ {5-[(2-{4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 726.68 131751238 BXGC0004522 Pitheduloside K C52H84O22 AZFFBGWLLZUTDW-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-6 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b- 1061.21 73805596 BXGC0004523 Negletein 6-[rhamnosyl-(1->2)-fucoside] C28H32O13 HKKXKZVCSZYRHK-UHFFFAOYSA-N COC1=C(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 InChI=1S/C28H32O13/c1-11-19(30)22(33)24(35)27(37-11)41-26-23(34)20(31)12(2)38-28(26)40-25-17(36-3)10-16-18(21(25)32)14(29)9-15(39-16)13-7-5-4-6-8-13/h4-12,19-20,22-24,26-28,30-35H,1-3H3 6-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one 576.55 85202062 BXGC0004524 Dulxanthone A C19H18O6 RSXHTPBQFVJEBZ-UHFFFAOYSA-N COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C(O)=C(O)C=C1 InChI=1S/C19H18O6/c1-9(2)4-5-10-14(24-3)8-13(21)15-16(22)11-6-7-12(20)17(23)19(11)25-18(10)15/h4,6-8,20-21,23H,5H2,1-3H3 1,5,6-trihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 342.34 10759703 BXGC0004525 Glyurallin A C21H20O5 AEAIWNGAMDGGNB-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(CO2)C2=C(O1)C=C(O)C=C2 InChI=1S/C21H20O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,22-23H,6,10H2,1-3H3 3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-5,14-diol 352.38 15818598 BXGC0004526 Licorice glycoside D1 C35H36O15 KDXWZGOCBQGWEB-KGVSQERTSA-N OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)\C=C\C3=CC=C(O)C=C3)C2O)C(O)C1O InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+ [5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 696.65 131751239 BXGC0004527 Licorice glycoside C1 C36H38O16 GSIREHLZHMQJNR-QDEBKDIKSA-N COC1=C(O)C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=CC=C(C=C3)C3CC(=O)C4=C(O3)C=C(O)C=C4)C2O)=C1 InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+ [5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 726.68 131751240 BXGC0004528 Licorice glycoside E C35H35NO14 GNJDLKNJCWOSBO-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(COC(=O)C3=CNC4=CC=CC=C34)C2O)C(O)C1O InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2 [5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate 693.65 74819338 BXGC0004529 Simulenoline C20H23NO3 QEKDXAXUTISDJG-YRNVUSSQSA-N CN1C(=O)C2=C(OC(C)(C\C=C\C(C)(C)O)C=C2)C2=CC=CC=C12 InChI=1S/C20H23NO3/c1-19(2,23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+ 2-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one 325.4 5321316 BXGC0004530 Peroxysimulenoline C20H23NO4 SAIWHEDPKCDURN-YRNVUSSQSA-N CN1C(=O)C2=C(OC(C)(C\C=C\C(C)(C)OO)C=C2)C2=CC=CC=C12 InChI=1S/C20H23NO4/c1-19(2,25-23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+ 2-[(2E)-4-hydroperoxy-4-methylpent-2-en-1-yl]-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one 341.4 101936038 BXGC0004531 Casuarine 6-alpha-D-glucoside C14H25NO10 KQYACACELNVFOY-UHFFFAOYSA-N OCC1C(O)C(O)C2C(O)C(CN12)OC1OC(CO)C(O)C(O)C1O InChI=1S/C14H25NO10/c16-2-4-8(18)11(21)7-9(19)5(1-15(4)7)24-14-13(23)12(22)10(20)6(3-17)25-14/h4-14,16-23H,1-3H2 3-(hydroxymethyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-1H-pyrrolizine-1,2,7-triol 367.35 67340977 BXGC0004532 (E)-7-Glucosylzeatin C16H23N5O6 HTDHRCLVWUEXIS-OOHPNJKUSA-N C\C(CO)=C/CNC1=NC=NC2=C1N(C=N2)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16?/m1/s1 (3R,4S,5S,6R)-2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-7H-purin-7-yl)-6-(hydroxymethyl)oxane-3,4,5-triol 381.38 131751241 BXGC0004533 Dehydrotomatine C50H81NO21 BYMOGFTUZUEFHY-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64- 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)o 1032.17 131751243 BXGC0004534 Eremopetasin sulfoxide C19H26O4S PUIKQNUXMJPABH-CMDGGOBGSA-N CC1C(CCC2=CC(=O)C(CC12C)C(C)=C)OC(=O)\C=C\S(C)=O InChI=1S/C19H26O4S/c1-12(2)15-11-19(4)13(3)17(7-6-14(19)10-16(15)20)23-18(21)8-9-24(5)22/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8+ 1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl (2E)-3-methanesulfinylprop-2-enoate 350.47 131751244 BXGC0004535 Ergostane-3,6-dione C28H46O2 VETZNBAGZJYCQT-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-19,21-25H,7-16H2,1-6H3 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-5,8-dione 414.66 76380930 BXGC0004536 2-Geranyl-2',3,4,4'-tetrahydroxydihydrochalcone C25H30O5 FVNFXIPJDHVJGE-REZTVBANSA-N CC(C)=CCC\C(C)=C\CC1=C(CCC(=O)C2=C(O)C=C(O)C=C2)C=CC(O)=C1O InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3/b17-7+ 1-(2,4-dihydroxyphenyl)-3-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}propan-1-one 410.5 6449829 CHEMBL523392 BXGC0004537 Epifisetinidol-(4beta->8)-epicatechin-(6->4beta)-epifisetinidol C45H38O16 VYURQCQMACPHRC-UHFFFAOYSA-N OC1CC2=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1 InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2 2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 834.77 5089686 BXGC0004538 Epifisetinidol-(4beta->8)-catechin C30H26O11 CVPALQKJIJFGCD-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C1C=CC(O)=C3)C1=CC(O)=C(O)C=C1)=C(O)C=C2O InChI=1S/C30H26O11/c31-14-3-4-15-24(9-14)40-29(13-2-6-18(33)21(36)8-13)27(39)25(15)26-22(37)11-19(34)16-10-23(38)28(41-30(16)26)12-1-5-17(32)20(35)7-12/h1-9,11,23,25,27-29,31-39H,10H2 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 562.52 14332863 BXGC0004539 Astragalin 2''-[glucosyl-(1->2)-galactoside] C33H40O21 MGAFCXOXRHSKIA-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2 3-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 772.66 57509382 BXGC0004540 Gibberellin A110 C20H28O5 SFGDEUSMQMGAFH-UHFFFAOYSA-N CC12CC(O)CC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25) 6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 348.43 74413288 BXGC0004541 Gibberellin A112 C20H28O5 RVQCZHZIMZMGAD-UHFFFAOYSA-N CC12CCCC(C)(C1C(C(O)=O)C13CC(C(O)CC21)C(=C)C3)C(O)=O InChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25) 11-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 348.43 131751245 BXGC0004542 4-Hydroxy-3-methoxybenzenemethanol C8H10O3 ZENOXNGFMSCLLL-UHFFFAOYSA-N COC1=C(O)C=CC(CO)=C1 InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 4-(hydroxymethyl)-2-methoxyphenol 154.16 62348 BXGC0004543 Vanilloloside C14H20O8 SIMPNXWTAVEOTO-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CO)=C1 InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol 316.3 69086659 BXGC0004544 2,3,6-Trimethylbenzaldehyde C10H12O NHMDCMLCZRILTI-UHFFFAOYSA-N CC1=C(C)C(C=O)=C(C)C=C1 InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3 2,3,6-trimethylbenzaldehyde 148.2 10236014 BXGC0004545 Duryl aldehyde C10H12O LROJZZICACKNJL-UHFFFAOYSA-N CC1=CC(C)=C(C=O)C=C1C InChI=1S/C10H12O/c1-7-4-9(3)10(6-11)5-8(7)2/h4-6H,1-3H3 2,4,5-trimethylbenzaldehyde 148.2 22013 BXGC0004546 2,4,6-Trimethylbenzaldehyde C10H12O HIKRJHFHGKZKRI-UHFFFAOYSA-N CC1=CC(C)=C(C=O)C(C)=C1 InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3 2,4,6-trimethylbenzaldehyde 148.2 10254 CHEMBL3560744 BXGC0004547 3,4,5-Trimethylbenzaldehyde C10H12O SYBPMJLJCUCJGM-UHFFFAOYSA-N CC1=CC(C=O)=CC(C)=C1C InChI=1S/C10H12O/c1-7-4-10(6-11)5-8(2)9(7)3/h4-6H,1-3H3 3,4,5-trimethylbenzaldehyde 148.2 12287152 BXGC0004548 4-(beta-Methylaminoethyl)catechol C9H13NO2 NGKZFDYBISXGGS-UHFFFAOYSA-N CNCCC1=CC(O)=C(O)C=C1 InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3 4-[2-(methylamino)ethyl]benzene-1,2-diol 167.21 4382 81489 CHEMBL31088 BXGC0004549 Tsugaric acid A C32H50O4 FIWGZIBLJWZUEA-UHFFFAOYSA-N CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35) 2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid 498.74 71207558 BXGC0004550 5-Epidemissidine C27H45NO JALVTHFTYRPDMB-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C12 InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3 10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracosan-7-ol 399.65 349393 BXGC0004551 4-Ethylbenzaldehyde C9H10O QNGNSVIICDLXHT-UHFFFAOYSA-N CCC1=CC=C(C=O)C=C1 InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3 4-ethylbenzaldehyde 134.18 20861 85650 CHEMBL1887227 BXGC0004552 Cuminaldehyde C10H12O WTWBUQJHJGUZCY-UHFFFAOYSA-N [H]C(=O)C1=CC=C(C=C1)C(C)C InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 4-(propan-2-yl)benzaldehyde 148.21 326 50139366 CHEMBL161577 BXGC0004553 Sinalexin C10H8N2OS MCKJZUFMGOTAKT-UHFFFAOYSA-N CON1C2=C(C=NS2)C2=CC=CC=C12 InChI=1S/C10H8N2OS/c1-13-12-9-5-3-2-4-7(9)8-6-11-14-10(8)12/h2-6H,1H3 8-methoxy-8H-[1,2]thiazolo[5,4-b]indole 204.25 85760249 BXGC0004554 3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone C12H14O2 IVZVUDRUEPCTTL-YRNVUSSQSA-N CC(C)\C=C1\OC(=O)C2=CC=CCC12 InChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-4,6-9H,5H2,1-2H3/b11-7+ (3E)-3-(2-methylpropylidene)-1,3,3a,4-tetrahydro-2-benzofuran-1-one 190.24 131751246 BXGC0004555 3-(2-Methylpropylidene)-1(3H)-isobenzofuranone C12H12O2 LYSNVWBBICAAMS-YRNVUSSQSA-N CC(C)\C=C1\OC(=O)C2=CC=CC=C12 InChI=1S/C12H12O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-8H,1-2H3/b11-7+ (3E)-3-(2-methylpropylidene)-1,3-dihydro-2-benzofuran-1-one 188.22 6436620 BXGC0004556 1,2,3-Benzenetriol C6H6O3 WQGWDDDVZFFDIG-UHFFFAOYSA-N [H]OC1=CC=CC(O[H])=C1O[H] InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H benzene-1,2,3-triol 126.11 1057 PYG 50031472 CHEMBL307145 BXGC0004557 6-(3,4-Methylenedioxyphenyl)-3,5-hexadien-2-one C13H12O3 IDYPDRFMVHXYEC-HZDAAVBUSA-N CC(=O)\C=C\C=C/C1=CC2=C(OCO2)C=C1 InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3/b4-2+,5-3- (3E,5Z)-6-(2H-1,3-benzodioxol-5-yl)hexa-3,5-dien-2-one 216.23 131751248 BXGC0004558 4-Ethoxyphenol C8H10O2 LKVFCSWBKOVHAH-UHFFFAOYSA-N CCOC1=CC=C(O)C=C1 InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3 4-ethoxyphenol 138.16 12150 CHEMBL225153 BXGC0004559 1,3-Benzenediol C6H6O2 GHMLBKRAJCXXBS-UHFFFAOYSA-N OC1=CC(O)=CC=C1 InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H benzene-1,3-diol 110.11 5054 DB11085 RCO 26189 CHEMBL24147 BXGC0004560 Benzoic acid C7H6O2 WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) benzoic acid 122.12 243 DB03793 BEZ 197302 CHEMBL541 BXGC0004561 Isopropyl benzoate C10H12O2 FEXQDZTYJVXMOS-UHFFFAOYSA-N CC(C)OC(=O)C1=CC=CC=C1 InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3 propan-2-yl benzoate 164.2 13654 CHEMBL2260721 BXGC0004562 Butyl benzoate C11H14O2 XSIFPSYPOVKYCO-UHFFFAOYSA-N CCCCOC(=O)C1=CC=CC=C1 InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 butyl benzoate 178.23 8698 CHEMBL1868953 BXGC0004563 Benzoyl peroxide C14H10O4 OMPJBNCRMGITSC-UHFFFAOYSA-N O=C(OOC(=O)C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H benzoyl benzenecarboperoxoate 242.23 7187 CHEMBL1200370 BXGC0004564 1,3-Diphenyl-1-propanone C15H14O QGGZBXOADPVUPN-UHFFFAOYSA-N O=C(CCC1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 1,3-diphenylpropan-1-one 210.27 64802 CHEMBL490512 BXGC0004565 Benzyl alcohol C7H8O WVDDGKGOMKODPV-UHFFFAOYSA-N OCC1=CC=CC=C1 InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 phenylmethanol 108.14 244 010 CHEMBL720 BXGC0004566 Butyl 3-methylbutanoate C9H18O2 AYWJSCLAAPJZEF-UHFFFAOYSA-N CCCCOC(=O)CC(C)C InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3 butyl 3-methylbutanoate 158.24 7981 BXGC0004567 Hexyl 3-methylbutanoate C11H22O2 RSDDTPVXLMVLQE-UHFFFAOYSA-N CCCCCCOC(=O)CC(C)C InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3 hexyl 3-methylbutanoate 186.29 61455 BXGC0004568 Propyl 3-methylbutanoate C8H16O2 LSJMDWFAADPNAX-UHFFFAOYSA-N CCCOC(=O)CC(C)C InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3 propyl 3-methylbutanoate 144.21 11176 BXGC0004569 Benzophenone C13H10O RWCCWEUUXYIKHB-UHFFFAOYSA-N O=C(C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H diphenylmethanone 182.22 3102 DB01878 BZQ 22726 CHEMBL90039 BXGC0004570 Hydroxytyrosol C8H10O3 JUUBCHWRXWPFFH-UHFFFAOYSA-N OCCC1=CC=C(O)C(O)=C1 InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 4-(2-hydroxyethyl)benzene-1,2-diol 154.16 82755 975 CHEMBL1950045 BXGC0004571 alpha-Terpinyl formate C11H18O2 IPYLQIQMGUZFCK-UHFFFAOYSA-N CC1=CCC(CC1)C(C)(C)OC=O InChI=1S/C11H18O2/c1-9-4-6-10(7-5-9)11(2,3)13-8-12/h4,8,10H,5-7H2,1-3H3 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate 182.26 16537 CHEMBL4162810 BXGC0004572 alpha-Terpinyl propanoate C13H22O2 CMKQOKAXUWQAHG-UHFFFAOYSA-N CCC(=O)OC(C)(C)C1CCC(C)=CC1 InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate 210.31 62328 CHEMBL3188389 BXGC0004573 N-Acetylhistidine C8H11N3O3 KBOJOGQFRVVWBH-UHFFFAOYSA-N CC(=O)NC(CC1=CNC=N1)C(O)=O InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) 2-[(1-hydroxyethylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid 197.19 273260 CHEMBL1387086 BXGC0004574 Eugenyl benzoate C17H16O3 ZOGNBLKDKPCKGB-UHFFFAOYSA-N COC1=C(OC(=O)C2=CC=CC=C2)C=CC(CC=C)=C1 InChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3 2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate 268.31 62362 CHEMBL264141 BXGC0004575 2-Bromophenol C6H5BrO VADKRMSMGWJZCF-UHFFFAOYSA-N OC1=CC=CC=C1Br InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H 2-bromophenol 173.01 7244 DB04586 2BR 50150783 CHEMBL186007 BXGC0004576 2-tert-Butyl-1,4-benzenediol C10H14O2 BGNXCDMCOKJUMV-UHFFFAOYSA-N CC(C)(C)C1=CC(O)=CC=C1O InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3 2-tert-butylbenzene-1,4-diol 166.22 16043 DB07726 EYK 50065387 CHEMBL242080 BXGC0004577 4-tert-Butylphenol C10H14O QHPQWRBYOIRBIT-UHFFFAOYSA-N CC(C)(C)C1=CC=C(O)C=C1 InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 4-tert-butylphenol 150.22 7393 50410495 CHEMBL16217 BXGC0004578 (S)-3-Butyl-1(3H)-isobenzofuranone C12H14O2 HJXMNVQARNZTEE-UHFFFAOYSA-N CCCCC1OC(=O)C2=C1C=CC=C2 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 3-butyl-1,3-dihydro-2-benzofuran-1-one 190.24 61361 CHEMBL248594 BXGC0004579 Butyl dodecanoate C16H32O2 NDKYEUQMPZIGFN-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCCCC InChI=1S/C16H32O2/c1-3-5-7-8-9-10-11-12-13-14-16(17)18-15-6-4-2/h3-15H2,1-2H3 butyl dodecanoate 256.42 61015 BXGC0004580 Carbanilide C13H12N2O GWEHVDNNLFDJLR-UHFFFAOYSA-N O=C(NC1=CC=CC=C1)NC1=CC=CC=C1 InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16) 1,3-diphenylurea 212.25 7595 DB07496 BSU 25725 CHEMBL354676 BXGC0004581 Allyl crotonate C7H10O2 WNJBUWVXSNLWEQ-HYXAFXHYSA-N C\C=C/C(=O)OCC=C InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h3-5H,2,6H2,1H3/b5-3- prop-2-en-1-yl (2Z)-but-2-enoate 126.15 92337821 BXGC0004582 Notoginsenoside H C47H80O19 BIRZHRCAUBJIEK-FMIVXFBMSA-N CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11, 2-{[(4E)-2-(8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 949.13 131751249 BXGC0004583 Brevetoxin B2 C53H79NO17S JQZZSWFXESQFCL-HJWRWDBZSA-N CC1CC2OC3CC4OC(=O)C=C(C)C4OC3(C)CC2OC2CCC3(C)OC4(C)CC5OC6CC7OC8(C)C(O)CC(CC(CO)CS(=O)CC(N)C(O)=O)OC8CC7OC6\C=C/CC5(C)OC4CC3OC12 InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48 2-amino-3-(3-hydroxy-2-{[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,2?.0?,2?.0?,2?.0?,1?.011,1?.03?,??.033,??.03?,??.03?,?2]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)propa 1034.26 131751250 BXGC0004584 Butyl palmitate C20H40O2 GLYJVQDYLFAUFC-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCCCC InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3 butyl hexadecanoate 312.53 8090 BXGC0004585 Isooctyl acetate C10H20O2 JNRDWRMJYGDQQE-UHFFFAOYSA-N CC(C)CCCC(C)OC(C)=O InChI=1S/C10H20O2/c1-8(2)6-5-7-9(3)12-10(4)11/h8-9H,5-7H2,1-4H3 6-methylheptan-2-yl acetate 172.26 50006 BXGC0004586 3-Phenyl-2-propenal C9H8O KJPRLNWUNMBNBZ-DAXSKMNVSA-N O=C\C=C/C1=CC=CC=C1 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4- (2E)-3-phenylprop-2-enal 132.16 6428995 9Y3 CHEMBL2289233 BXGC0004587 (E)-3-Phenyl-2-propenal C9H8O KJPRLNWUNMBNBZ-QPJJXVBHSA-N [H]C(=O)\C=C\C1=CC=CC=C1 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ (2E)-3-phenylprop-2-enal 132.16 637511 9Y6 50203065 CHEMBL293492 BXGC0004588 trans-Cinnamic acid C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-N OC(=O)\C=C\C1=CC=CC=C1 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ (2E)-3-phenylprop-2-enoic acid 148.16 444539 TCA 16430 CHEMBL27246 BXGC0004589 2-Methylphenol C7H8O QWVGKYWNOKOFNN-UHFFFAOYSA-N CC1=CC=CC=C1O InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 2-methylphenol 108.14 335 JZ0 248166 CHEMBL46931 BXGC0004590 3-Methylphenol C7H8O RLSSMJSEOOYNOY-UHFFFAOYSA-N CC1=CC=CC(O)=C1 InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 3-methylphenol 108.14 342 DB01776 CRS 50008548 CHEMBL298312 BXGC0004591 4-Methylphenol C7H8O IWDCLRJOBJJRNH-UHFFFAOYSA-N CC1=CC=C(O)C=C1 InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 4-methylphenol 108.14 2879 DB01688 PCR 50008543 CHEMBL16645 BXGC0004592 p-Tolyl acetate C9H10O2 CDJJKTLOZJAGIZ-UHFFFAOYSA-N CC(=O)OC1=CC=C(C)C=C1 InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3 4-methylphenyl acetate 150.17 8797 CHEMBL501246 BXGC0004593 1-Methoxy-4-methylbenzene C8H10O CHLICZRVGGXEOD-UHFFFAOYSA-N COC1=CC=C(C)C=C1 InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3 1-methoxy-4-methylbenzene 122.16 7731 50008555 CHEMBL154155 BXGC0004594 Dibenzyl ether C14H14O MHDVGSVTJDSBDK-UHFFFAOYSA-N C(OCC1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 [(benzyloxy)methyl]benzene 198.26 7657 CHEMBL152299 BXGC0004595 2,4-Dibromophenol C6H4Br2O FAXWFCTVSHEODL-UHFFFAOYSA-N OC1=C(Br)C=C(Br)C=C1 InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H 2,4-dibromophenol 251.9 12005 50150792 CHEMBL186858 BXGC0004596 2,6-Dibromophenol C6H4Br2O SSIZLKDLDKIHEV-UHFFFAOYSA-N OC1=C(Br)C=CC=C1Br InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H 2,6-dibromophenol 251.9 11847 50150789 CHEMBL111507 BXGC0004597 4,10-Longipinanedione C15H22O2 PZYLIQGFDJFRCZ-UHFFFAOYSA-N CC1C2C3C(CC1=O)C2(C)CCC(=O)C3(C)C InChI=1S/C15H22O2/c1-8-10(16)7-9-13-12(8)15(9,4)6-5-11(17)14(13,2)3/h8-9,12-13H,5-7H2,1-4H3 3,3,7,9-tetramethyltricyclo[5.4.0.02,?]undecane-4,10-dione 234.33 101618840 BXGC0004598 Rosmic acid C21H26O7 CAXSJVGHYYBJKT-LUAWRHEFSA-N COC(=O)C(=C/C1=C(C(O)=O)C23CCCC(C)(C)C2C(OC3=O)C1=O)\C(C)C InChI=1S/C21H26O7/c1-10(2)11(18(25)27-5)9-12-13(17(23)24)21-8-6-7-20(3,4)16(21)15(14(12)22)28-19(21)26/h9-10,15-16H,6-8H2,1-5H3,(H,23,24)/b11-9- 9-[(1Z)-3-methoxy-3-oxo-2-(propan-2-yl)prop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.01,?]dodec-9-ene-10-carboxylic acid 390.43 131751251 BXGC0004599 24-Methylenepollinastanone C28H44O AYBINZCECLKGHP-UHFFFAOYSA-N CCC(=C)CCC(C)C1CCC2(C)C3CCC4CC(=O)CCC44CC34CCC12C InChI=1S/C28H44O/c1-6-19(2)7-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h20-21,23-24H,2,6-18H2,1,3-5H3 12,16-dimethyl-15-(5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-one 396.65 131751252 BXGC0004600 29-Norcycloartane-3,24-dione C29H46O2 PDLGLIDWBYGRQN-UHFFFAOYSA-N CC(CCC(=O)C(C)C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C InChI=1S/C29H46O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,25H,7-17H2,1-6H3 7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-one 426.67 131751253 BXGC0004601 Koeniginequinone A C14H11NO3 FBXPHUZRLGTRFW-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1=C(N2)C(=O)C=C(C)C1=O InChI=1S/C14H11NO3/c1-7-5-11(16)13-12(14(7)17)9-4-3-8(18-2)6-10(9)15-13/h3-6,15H,1-2H3 7-methoxy-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione 241.24 11264975 CHEMBL496241 BXGC0004602 Muricoreacin C35H64O9 VYEJYURNQIJVJU-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCC(O)C(O)CCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-15-29(37)32(40)20-21-33(41)34-22-18-28(44-34)14-13-16-30(38)31(39)19-17-27(36)24-26-23-25(2)43-35(26)42/h23,25,27-34,36-41H,3-22,24H2,1-2H3 5-methyl-3-{2,5,6-trihydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl}-2,5-dihydrofuran-2-one 628.88 10258454 BXGC0004603 5-Hydroxy-14,16-hentriacontanedione C31H60O3 BQZSEOUERJHFRS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCC InChI=1S/C31H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-26-30(33)28-31(34)27-23-20-17-16-18-21-25-29(32)24-6-4-2/h29,32H,3-28H2,1-2H3 5-hydroxyhentriacontane-14,16-dione 480.81 85803355 BXGC0004604 Jimenezin C37H66O7 MAHVNJPZHYFHHE-UHFFFAOYSA-N CCCCCCCCCCC1OC(CCC1O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-12-15-18-21-33-32(40)22-23-35(43-33)36-25-24-34(44-36)31(39)20-17-14-11-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3 3-{13-[5-(6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl]-2,13-dihydroxytridecyl}-5-methyl-2,5-dihydrofuran-2-one 622.92 78172849 BXGC0004605 Muricapentocin C35H64O8 OGJFDIKXSQSEIB-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCC(O)CCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-19-31(39)33-22-23-34(43-33)32(40)21-20-29(37)17-13-15-28(36)16-14-18-30(38)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3 5-methyl-3-{2,6,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 612.88 73799305 BXGC0004606 12-Oxo-2,3-dinor-10,15-phytodienoic acid C16H24O3 SZVNKXCDJUBPQO-HWKANZROSA-N CC\C=C\CC1C(CCCCCC(O)=O)C=CC1=O InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/b5-3+ 6-{4-oxo-5-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid 264.36 131751254 BXGC0004607 Glacin B C35H64O7 DRFBUADSYRWIKE-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-12-11-13-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 5-methyl-3-{2,10,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 596.88 85111139 BXGC0004608 Glacin A C35H64O7 WRQFJAQUJPZSCT-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-12-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-10-9-11-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 5-methyl-3-{2,10,15-trihydroxy-15-[5-(1-hydroxyundecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one 596.88 85136945 BXGC0004609 4-Hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one C23H40O3 XEKYYIHOWASTHE-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCCCCC1=C(O)C=COC1=O InChI=1S/C23H40O3/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21-22(24)18-19-26-23(21)25/h18-20,24H,3-17H2,1-2H3 4-hydroxy-3-(16-methylheptadecyl)-2H-pyran-2-one 364.56 86187765 BXGC0004610 Panatellin C35H64O5 UYZAPRRSXWLQCO-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H64O5/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3 3-{11-hydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl}-5-methyl-2,5-dihydrofuran-2-one 564.88 73107670 BXGC0004611 5-Hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5H)-furanone C21H30O5 HSXROUAAHWNUBX-HHWLVVFRSA-N COC1=CC(=O)OC1(O)C(=O)CCCCCCC\C=C\C\C=C\CC=C InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+ 5-[(9E,12E)-hexadeca-9,12,15-trienoyl]-5-hydroxy-4-methoxy-2,5-dihydrofuran-2-one 362.46 15390736 BXGC0004612 Omphalotin B C74H123N13O18 OXFJMJABEYYCPG-UHFFFAOYSA-N CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C2CC3(O)C(NC4=C3C=CC=C4)N2C(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)C(O)N(C)C(=O)C(C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)C(N(C)C(=O)CN(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)(C)O)C(C)C InChI=1S/C74H123N13O18/c1-28-42(11)53-64(95)82(23)56(41(9)10)67(98)83(24)55(40(7)8)65(96)78(19)36-49(88)80(21)59(73(17,18)103)69(100)85(26)58(44(13)45(14)105-51(90)35-72(15,16)102)68(99)86(27)70(101)61(92)76-52(38(3)4)63(94)84(25)57(43(12)29-2)66(97)79(20 3-[7,31-bis(butan-2-yl)-25,45-dihydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetrakis(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.03?,??.03?,? 1482.84 22954531 BXGC0004613 2,4-cis-Trilobacinone C37H66O7 KGGVWMAPBXIMEM-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3 5-(11-hydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-3-(2-oxopropyl)oxolan-2-one 622.92 130310 BXGC0004614 Tamarindienal C12H12O6 CVAQUHGKMSSJIM-XQHVRGAUSA-N CC(=O)\C=C\C(=O)C=O.OC(=C)\C=C\C(=O)C=O InChI=1S/2C6H6O3/c2*1-5(8)2-3-6(9)4-7/h2-4H,1H3;2-4,8H,1H2/b2*3-2+ (3E)-2,5-dioxohex-3-enal; (3E)-5-hydroxy-2-oxohexa-3,5-dienal 252.22 BXGC0004615 Cepanone C13H22O2 ZLLDSWALGJWTSW-UHFFFAOYSA-N CCCCCCCCC1OC(C)=CC1=O InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3 5-methyl-2-octyl-2,3-dihydrofuran-3-one 210.31 529383 BXGC0004616 Dimethyl 3-methoxy-4-oxo-5-(8,11,14-pentadecatrienyl)-2-hexenedioate C24H36O6 DSALQCDYXNDYHC-ZMEURTSISA-N COC(=O)\C=C(\OC)C(=O)C(CCCCCCC\C=C\C\C=C\CC=C)C(=O)OC InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24(27)30-4)23(26)21(28-2)19-22(25)29-3/h5,7-8,10-11,19-20H,1,6,9,12-18H2,2-4H3/b8-7+,11-10+,21-19+ 1,6-dimethyl (2E)-3-methoxy-4-oxo-5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]hex-2-enedioate 420.54 131751255 BXGC0004617 Omphalotin C C76H125N13O19 NYCXYCGYQNIQSJ-UHFFFAOYSA-N CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C2CC3(O)C(NC4=C3C=CC=C4)N2C(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)C(OC(C)=O)N(C)C(=O)C(C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)C(N(C)C(=O)CN(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)(C)O)C(C)C InChI=1S/C76H125N13O19/c1-29-43(11)55-66(98)84(24)58(42(9)10)69(101)85(25)57(41(7)8)67(99)80(20)37-51(91)82(22)61(75(18,19)105)71(103)87(27)60(45(13)46(14)107-53(93)36-74(16,17)104)70(102)88(28)72(108-47(15)90)63(95)78-54(39(3)4)65(97)86(26)59(44(12)30-2) 3-[25-(acetyloxy)-7,31-bis(butan-2-yl)-45-hydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetrakis(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.03 1524.88 22954533 BXGC0004618 Omphalotin D C73H119N13O18 LZXREDXOPNVYFH-UHFFFAOYSA-N CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C2CC3(O)C(NC4=C3C=CC=C4)N2C(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)C(OC(C)=O)N(C)C(=O)C(C(C)C(C)OC(C)=O)N(C)C(=O)C(N(C)C(=O)CN(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)(C)O)C(C)C InChI=1S/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36- 3-[25-(acetyloxy)-7,31-bis(butan-2-yl)-45-hydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetrakis(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.03 1466.8 22954532 BXGC0004619 1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic acid C13H12N2O4 ZWMZDKZTZLGVRQ-UHFFFAOYSA-N OC(=O)C1CC2=C(NC3=CC=CC=C23)C(N1)C(O)=O InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19) 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid 260.25 151564 BXGC0004620 Muricatalicin C35H64O8 BUCMIVANQORDFI-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CC(O)CCCCCC(O)CCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)25-29(37)17-14-12-13-16-28(36)19-20-30(38)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3 5-methyl-3-{2,5,11,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 612.88 5319947 BXGC0004621 Annomuricatin A C27H38N6O7 NTRKFALVAIXZGY-UHFFFAOYSA-N CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CO)NC1=O InChI=1S/C27H38N6O7/c1-15(2)22-26(39)31-19(14-34)24(37)29-16(3)27(40)33-11-7-10-20(33)25(38)28-13-21(35)30-18(23(36)32-22)12-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-20,22,34H,7,10-14H2,1-3H3,(H,28,38)(H,29,37)(H,30,35)(H,31,39)(H,32,36) 6-benzyl-12-(hydroxymethyl)-15-methyl-9-(propan-2-yl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone 558.64 BXGC0004622 Annomuricatin B C35H49N9O9 DHPZPVONGOOZPQ-UHFFFAOYSA-N CC(C)CC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)C2CCCN2C(=O)C(NC(=O)CNC1=O)C(C)O InChI=1S/C35H49N9O9/c1-17(2)12-23-31(49)38-16-28(47)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)42-25(14-27(36)46)32(50)39-18(3)30(48)40-24(33(51)41-23)13-20-15-37-22-9-6-5-8-21(20)22/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,49) 2-[18-(1-hydroxyethyl)-9-[(1H-indol-3-yl)methyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxo-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-3-yl]acetamide 739.83 BXGC0004623 Glabranin C37H66O7 OOKJEMBYFZCLNC-FOWTUZBSSA-N CCCCCCCCCC\C=C\CCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-15-13-14-17-20-31(38)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12+ 3-(2-hydroxy-9-{5-[(8E)-1,4,5-trihydroxynonadec-8-en-1-yl]oxolan-2-yl}nonyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 131751256 BXGC0004624 1,2-Anhydridoniveusin C20H24O7 ZXQIVEHVNKQIIU-PZLJUMJASA-N C\C=C(/C)C(=O)OC1CC2(C)OC(O)(C=C2)\C(CO)=C\C2OC(=O)C(=C)C12 InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8+ (2E)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate 376.4 131751257 BXGC0004625 (3beta,22E,24R)-3-Hydroxyergosta-5,8,22-trien-7-one C28H42O2 UOHNARRKDSHFLD-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC1=CC3=O InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-23,29H,9-15H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),7-dien-9-one 410.63 131751258 BXGC0004626 (3beta,5alpha,6beta,7alpha,22E,24R)-Ergosta-8,22-diene-3,5,6,7-tetrol C28H46O4 JYZONTNDJOOGSM-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC1(O)C(O)C3O InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,16-21,24-25,29-32H,9-15H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-ene-5,7,8,9-tetrol 446.66 131751259 BXGC0004627 (3beta,5alpha,6alpha,22E,24R)-Ergosta-7,9(11),22-triene-3,5,6-triol C28H44O3 FMEOHNKBCMQEEH-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3=CCC12C InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29-31H,9-11,13-14,16H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-diene-5,7,8-triol 428.65 131751260 BXGC0004628 Koeniginequinone B C15H13NO4 NIRRSVHUEHTZSM-UHFFFAOYSA-N COC1=C(OC)C=C2C(NC3=C2C(=O)C(C)=CC3=O)=C1 InChI=1S/C15H13NO4/c1-7-4-10(17)14-13(15(7)18)8-5-11(19-2)12(20-3)6-9(8)16-14/h4-6,16H,1-3H3 6,7-dimethoxy-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione 271.27 11184822 BXGC0004629 Litcubine C19H22NO4 CWKRVCVOEADAEH-UHFFFAOYSA-O COC1=C(O)C=C2C(CC3C4=CC(O)=C(OC)C=C4CC[N+]23C)=C1 InChI=1S/C19H21NO4/c1-20-5-4-11-7-18(23-2)16(21)9-13(11)15(20)6-12-8-19(24-3)17(22)10-14(12)20/h7-10,15H,4-6H2,1-3H3,(H-,21,22)/p+1 4,13-dihydroxy-5,14-dimethoxy-10-methyl-10-azatetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,11,13,15-hexaen-10-ium 328.38 85243417 BXGC0004630 Adlupone C31H46O4 NHAJHKARKKFXMR-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O InChI=1S/C31H46O4/c1-11-24(10)26(32)25-27(33)30(16-12-20(2)3,17-13-21(4)5)29(35)31(28(25)34,18-14-22(6)7)19-15-23(8)9/h12-15,24,33H,11,16-19H2,1-10H3 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-en-1-yl)-4-(2-methylbutanoyl)cyclohex-4-ene-1,3-dione 482.69 15558371 BXGC0004631 1,2,4-Nonadecanetriol C19H40O3 BADVLZPPYIABDS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)CC(O)CO InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17-20/h18-22H,2-17H2,1H3 nonadecane-1,2,4-triol 316.52 10567452 CHEMBL480090 BXGC0004632 Glabracin A C37H66O8 CXWUDOBKRFRXAX-UHFFFAOYSA-N CCCCCCCCCCC(O)C(O)CCCCC1CCC(O1)C1CCC(O1)C(O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-18-31(39)32(40)19-15-14-17-30-21-22-35(44-30)36-24-23-34(45-36)33(41)20-13-10-11-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 3-(8-{5-[5-(5,6-dihydroxyhexadecyl)oxolan-2-yl]oxolan-2-yl}-2,8-dihydroxyoctyl)-5-methyl-2,5-dihydrofuran-2-one 638.92 75069318 BXGC0004633 Bis(5-hydroxynoracronycine) C38H34N2O8 PIZIMOGOEZLCMG-UHFFFAOYSA-N CN1C2=C(C=CC=C2O)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C(C1CC(C)(C)OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(O)=CC=C3)=C2O InChI=1S/C38H34N2O8/c1-37(2)14-13-19-31-28(34(45)18-10-8-11-21(41)29(18)39(31)5)35(46)26(36(19)48-37)20-16-38(3,4)47-24-15-23(43)27-32(25(20)24)40(6)30-17(33(27)44)9-7-12-22(30)42/h7-15,20,41-43,46H,16H2,1-6H3 12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one 646.69 10532237 BXGC0004634 1-(Methylthio)ethyl 2-propenyl disulfide C6H12S3 JLUAARRGSDKZGD-UHFFFAOYSA-N CSC(C)SSCC=C InChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3 3-{[1-(methylsulfanyl)ethyl]disulfanyl}prop-1-ene 180.35 6429018 BXGC0004635 Helinorbisabone C14H18O4 QUWXRNSZOIJARN-SNAWJCMRSA-N CC(C(O)\C=C\C(C)=O)C1=C(O)C=C(C)C(O)=C1 InChI=1S/C14H18O4/c1-8-6-14(18)11(7-13(8)17)10(3)12(16)5-4-9(2)15/h4-7,10,12,16-18H,1-3H3/b5-4+ (3E)-6-(2,5-dihydroxy-4-methylphenyl)-5-hydroxyhept-3-en-2-one 250.29 10610669 BXGC0004636 Sasanquol C30H52O GEDCRNDZBLEQJG-UHFFFAOYSA-N CC(C)=CCCC1(C)CCC2(C)C3CCC(C(CCCO)C3(C)CCC2(C)C1)=C(C)C InChI=1S/C30H52O/c1-22(2)11-9-15-27(5)16-19-30(8)26-14-13-24(23(3)4)25(12-10-20-31)29(26,7)18-17-28(30,6)21-27/h11,25-26,31H,9-10,12-21H2,1-8H3 3-[4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-en-1-yl)-2-(propan-2-ylidene)-tetradecahydrophenanthren-1-yl]propan-1-ol 428.73 78180491 BXGC0004637 2,6-Dimethyl-7-octen-3-one C10H18O YKQHXMHPGBDHLV-UHFFFAOYSA-N CC(C)C(=O)CCC(C)C=C InChI=1S/C10H18O/c1-5-9(4)6-7-10(11)8(2)3/h5,8-9H,1,6-7H2,2-4H3 2,6-dimethyloct-7-en-3-one 154.25 14682370 BXGC0004638 4-Hydroxy-2,6-dimethyl-7-octen-3-one C10H18O2 HMGXDXWZMSVPMW-UHFFFAOYSA-N CC(C)C(=O)C(O)CC(C)C=C InChI=1S/C10H18O2/c1-5-8(4)6-9(11)10(12)7(2)3/h5,7-9,11H,1,6H2,2-4H3 4-hydroxy-2,6-dimethyloct-7-en-3-one 170.25 15840278 BXGC0004639 2,6-Dimethyl-1,7-octadien-3-one C10H16O VVGFGPNQFFVNKV-UHFFFAOYSA-N CC(CCC(=O)C(C)=C)C=C InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5,9H,1-2,6-7H2,3-4H3 2,6-dimethylocta-1,7-dien-3-one 152.23 15840279 BXGC0004640 Annuionone B C13H18O3 LYMNQFZEIGCRGT-SNAWJCMRSA-N CC(=O)\C=C\C1C2(C)COC1(C)CC(=O)C2 InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3/b5-4+ 1,5-dimethyl-8-[(1E)-3-oxobut-1-en-1-yl]-6-oxabicyclo[3.2.1]octan-3-one 222.28 101417753 BXGC0004641 3(4->5)-Abeo-4,11:4,12-diepoxy-3-eudesmanol C15H24O3 LKEZYVLTHMLNIH-UHFFFAOYSA-N CC12CCC(O)C11CC(CC2)C2(C)COC1(C)O2 InChI=1S/C15H24O3/c1-12-6-4-10-8-15(12,11(16)5-7-12)14(3)17-9-13(10,2)18-14/h10-11,16H,4-9H2,1-3H3 5,9,12-trimethyl-11,14-dioxatetracyclo[6.4.1.1?,12.01,?]tetradecan-2-ol 252.35 85213911 BXGC0004642 (3beta,5alpha,6alpha,9alpha,22E,24R)-Ergosta-7,22-diene-3,5,6,9-tetrol C28H46O4 NYMHFYDQBMRBMB-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC12C InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-ene-1,5,7,8-tetrol 446.66 14556176 BXGC0004643 (E)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide C5H10OS3 CXAHNLQTKCEOAB-ONEGZZNKSA-N CSS\C=C\CS(C)=O InChI=1S/C5H10OS3/c1-7-8-4-3-5-9(2)6/h3-4H,5H2,1-2H3/b4-3+ (1E)-3-methanesulfinyl-1-(methyldisulfanyl)prop-1-ene 182.33 10214435 BXGC0004644 (S)-25-Hydroxy-14,16-hentriacontanedione C31H60O3 MBWYKVFQDJGFDD-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-18-22-26-30(33)28-31(34)27-23-19-16-15-17-21-25-29(32)24-20-8-6-4-2/h29,32H,3-28H2,1-2H3 25-hydroxyhentriacontane-14,16-dione 480.81 537150 BXGC0004645 zeta-Carotene epoxide C40H60O WQKGZVZKMBRSEI-KSUSXTEYSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(\C)CCC1OC1(C)C InChI=1S/C40H60O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-15,18-20,22-26,29,39H,13,16-17,21,27-28,30-31H2,1-10H3/b12-11+,22-14-,23-15+,33-19+,34-20+,35-24-,36-25+,37-26 3-[(3Z,7Z,9E,11E,13E,15E,17Z,19E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,17,19,23,27-decaen-1-yl]-2,2-dimethyloxirane 556.9 131751261 BXGC0004646 3-(3,5-Dihydroxyphenyl)-2-propenoic acid C9H8O4 MFFCZSWTQMCKFP-UPHRSURJSA-N OC(=O)\C=C/C1=CC(O)=CC(O)=C1 InChI=1S/C9H8O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5,10-11H,(H,12,13)/b2-1- (2Z)-3-(3,5-dihydroxyphenyl)prop-2-enoic acid 180.16 131751262 BXGC0004647 3-(3,4-Dihydroxyphenyl)propanoic acid C9H10O4 DZAUWHJDUNRCTF-UHFFFAOYSA-N OC(=O)CCC1=CC=C(O)C(O)=C1 InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) 3-(3,4-dihydroxyphenyl)propanoic acid 182.17 348154 41957 CHEMBL136927 BXGC0004648 Gentiobiosyl 2-methyl-6-oxo-2E,4E-heptadienoate C20H30O13 YFKTUCLAEHYWLL-MSLMYCKWSA-N CC(=O)\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H30O13/c1-8(4-3-5-9(2)22)18(29)33-20-17(28)15(26)13(24)11(32-20)7-30-19-16(27)14(25)12(23)10(6-21)31-19/h3-5,10-17,19-21,23-28H,6-7H2,1-2H3/b5-3+,8-4+ 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E)-2-methyl-6-oxohepta-2,4-dienoate 478.44 131751263 BXGC0004649 1,2-Dimethoxy-4-methylbenzene C9H12O2 GYPMBQZAVBFUIZ-UHFFFAOYSA-N COC1=C(OC)C=C(C)C=C1 InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3 1,2-dimethoxy-4-methylbenzene 152.19 68126 50008536 CHEMBL273904 BXGC0004650 4-Methyl-1,2-benzenediol C7H8O2 ZBCATMYQYDCTIZ-UHFFFAOYSA-N CC1=CC=C(O)C(O)=C1 InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 4-methylbenzene-1,2-diol 124.14 9958 DB04120 MCT CHEMBL158766 BXGC0004651 2-Methoxy-4-methylphenol C8H10O2 PETRWTHZSKVLRE-UHFFFAOYSA-N COC1=C(O)C=CC(C)=C1 InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3 2-methoxy-4-methylphenol 138.16 7144 CHEMBL3182715 BXGC0004652 2,6-Dimethyl-1,4-benzenediol C8H10O2 SGWZVZZVXOJRAQ-UHFFFAOYSA-N CC1=CC(O)=CC(C)=C1O InChI=1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3 2,6-dimethylbenzene-1,4-diol 138.16 69560 CHEMBL4205770 BXGC0004653 3,4-Dimethoxybenzaldehyde C9H10O3 WJUFSDZVCOTFON-UHFFFAOYSA-N COC1=C(OC)C=C(C=O)C=C1 InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 3,4-dimethoxybenzaldehyde 166.17 8419 CHEMBL1088937 BXGC0004654 1,2-Dimethoxybenzene C8H10O2 ABDKAPXRBAPSQN-UHFFFAOYSA-N COC1=CC=CC=C1OC InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3 1,2-dimethoxybenzene 138.16 7043 50336488 CHEMBL1668603 BXGC0004655 2',4'-Dimethylacetophenone C10H12O HSDSKVWQTONQBJ-UHFFFAOYSA-N CC(=O)C1=C(C)C=C(C)C=C1 InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3 1-(2,4-dimethylphenyl)ethan-1-one 148.2 6985 CHEMBL541939 BXGC0004656 3,4-Dimethylbenzoic acid C9H10O2 OPVAJFQBSDUNQA-UHFFFAOYSA-N CC1=C(C)C=C(C=C1)C(O)=O InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) 3,4-dimethylbenzoic acid 150.17 12073 BXGC0004657 24-Methyl-28-norcycloart-25-en-3-ol C30H50O QCGMIFBWAQSUQY-UHFFFAOYSA-N CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-26,31H,1,8-18H2,2-7H3 15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 426.72 131751264 BXGC0004658 31-Norcyclolaudenone C30H48O RCXORQWZHHYMBR-UHFFFAOYSA-N CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-24,26H,1,8-18H2,2-7H3 15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-one 424.7 85199928 BXGC0004659 (3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol C29H48O NEYDVBKPEQZSBX-UHFFFAOYSA-N CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4CC(O)CCC44CC34CCC12C InChI=1S/C29H48O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-25,30H,1,7-18H2,2-6H3 15-(5,6-dimethylhept-6-en-2-yl)-12,16-dimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 412.69 131751265 BXGC0004660 Geranylcitronellol C20H36O ZKWFMIAGZQACFE-NWLVNBMCSA-N CC(CCO)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C InChI=1S/C20H36O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,20-21H,6-8,10,12,14-16H2,1-5H3/b18-11+,19-13+ (6E,10E)-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-ol 292.5 5365870 BXGC0004661 1-Methoxy-2,4-dimethylbenzene C9H12O UJCFZCTTZWHRNL-UHFFFAOYSA-N COC1=C(C)C=C(C)C=C1 InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3 1-methoxy-2,4-dimethylbenzene 136.19 81221 BXGC0004662 2,6-Dimethylphenol C8H10O NXXYKOUNUYWIHA-UHFFFAOYSA-N CC1=CC=CC(C)=C1O InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3 2,6-dimethylphenol 122.16 11335 2MY 50240430 CHEMBL30106 BXGC0004663 3,4-Dimethylphenol C8H10O YCOXTKKNXUZSKD-UHFFFAOYSA-N CC1=CC=C(O)C=C1C InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 3,4-dimethylphenol 122.16 7249 DB04052 2MP 238309 CHEMBL192008 BXGC0004664 Albumin C3F8 QYSGYZVSCZSLHT-UHFFFAOYSA-N FC(F)(F)C(F)(F)C(F)(F)F InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11 octafluoropropane 188.02 6432 CHEMBL1663 BXGC0004665 4-Aminobutyric acid C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) 4-aminobutanoic acid 103.12 119 DB02530 ABU 24183 CHEMBL96 BXGC0004666 Anisic acid C8H8O3 ZEYHEAKUIGZSGI-UHFFFAOYSA-N COC1=CC=C(C=C1)C(O)=O InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) 4-methoxybenzoic acid 152.15 7478 DB02795 ANN 243072 CHEMBL21932 BXGC0004667 Betaine C5H11NO2 KWIUHFFTVRNATP-UHFFFAOYSA-N C[N+](C)(C)CC([O-])=O InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 2-(trimethylazaniumyl)acetate 117.15 247 DB06756 50103520 CHEMBL1182 BXGC0004668 Bornyl acetate C12H20O2 KGEKLUUHTZCSIP-HOSYDEDBSA-N CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1 (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate 196.29 93009 CHEMBL3186761 BXGC0004669 2-Butylisothiocyanate C5H9NS TUFJIDJGIQOYFY-UHFFFAOYSA-N CCC(C)N=C=S InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3 2-isothiocyanatobutane 115.2 78151 CHEMBL3593576 BXGC0004670 Cadinene C15H28 FZZNNPQZDRVKLU-UHFFFAOYSA-N CC(C)C1CCC(C)C2CCC(C)CC12 InChI=1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3 1,6-dimethyl-4-(propan-2-yl)-decahydronaphthalene 208.38 34540 BXGC0004671 Camphene C10H16 CRPUJAZIXJMDBK-UHFFFAOYSA-N CC1(C)C2CCC(C2)C1=C InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane 136.24 6616 CHEMBL2268550 BXGC0004672 D-Camphor C10H16O DSSYKIVIOFKYAU-UHFFFAOYSA-N CC1(C)C2CCC1(C)C(=O)C2 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 1,7,7-trimethylbicyclo[2.2.1]heptan-2-one 152.23 2537 CHEMBL15768 BXGC0004673 Caprolactam C6H11NO JBKVHLHDHHXQEQ-UHFFFAOYSA-N O=C1CCCCCN1 InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8) azepan-2-one 113.16 7768 ICC CHEMBL276218 BXGC0004674 (+/-)-cis- and trans-3,5-Diethyl-1,2,4-trithiolane C6H12S3 WQXXXHMEBYGSBG-UHFFFAOYSA-N CCC1SSC(CC)S1 InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3 3,5-diethyl-1,2,4-trithiolane 180.35 520895 BXGC0004675 cis-Dihydrocarvone C10H16O AZOCECCLWFDTAP-BDAKNGLRSA-N C[C@@H]1CC[C@@H](CC1=O)C(C)=C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 (2R,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one 152.23 443181 BXGC0004676 Diisopropyl trisulfide C6H14S3 WUZSBMCRYUJOEU-UHFFFAOYSA-N CC(C)SSSC(C)C InChI=1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3 bis(propan-2-yl)trisulfane 182.37 80046 BXGC0004677 Ethanethiol C2H6S DNJIEGIFACGWOD-UHFFFAOYSA-N CCS InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3 ethanethiol 62.13 6343 BXGC0004678 Ethyl 3-hydroxybutyrate C6H12O3 OMSUIQOIVADKIM-UHFFFAOYSA-N CCOC(=O)CC(C)O InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3 ethyl 3-hydroxybutanoate 132.16 62572 BXGC0004679 Ethyl isothiocyanate C3H5NS HBNYJWAFDZLWRS-UHFFFAOYSA-N CCN=C=S InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3 isothiocyanatoethane 87.14 10966 CHEMBL2251727 BXGC0004680 5-Hexenol C6H12O UIZVMOZAXAMASY-UHFFFAOYSA-N OCCCCC=C InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2 hex-5-en-1-ol 100.16 69963 BXGC0004681 Hydrogen sulfide (H2S) H2S RWSOTUBLDIXVET-UHFFFAOYSA-N S InChI=1S/H2S/h1H2 hydrogen sulfide 34.08 402 H2S 50147625 CHEMBL1200739 BXGC0004682 (+/-)-2-Hydroxypiperitone C10H16O2 QSIMLPCPCXVYDD-UHFFFAOYSA-N CC(C)C1CCC(C)=C(O)C1=O InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3 2-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one 168.23 79023 BXGC0004683 Invert sugar C12H24O12 PJVXUVWGSCCGHT-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)C=O.OCC(O)C(O)C(O)C(=O)CO InChI=1S/2C6H12O6/c2*7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2;1,3-6,8-12H,2H2 1,3,4,5,6-pentahydroxyhexan-2-one; 2,3,4,5,6-pentahydroxyhexanal 360.31 21924868 BXGC0004684 alpha-Ionene C13H18 LTMQZVLXCLQPCT-UHFFFAOYSA-N CC1=CC=C2C(CCCC2(C)C)=C1 InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3 1,1,6-trimethyl-1,2,3,4-tetrahydronaphthalene 174.28 68057 BXGC0004685 Iron oxide FeO UQSXHKLRYXJYBZ-UHFFFAOYSA-N O=[Fe] InChI=1S/Fe.O oxoiron 71.84 14945 OFE BXGC0004686 Isoborneol C10H18O DTGKSKDOIYIVQL-MRTMQBJTSA-N CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2 InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1 (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol 154.25 6321405 CHEMBL3560760 BXGC0004687 Isobutyl isothiocyanate C5H9NS NSDDRJXKROCWRZ-UHFFFAOYSA-N CC(C)CN=C=S InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 1-isothiocyanato-2-methylpropane 115.2 68960 50104736 CHEMBL3593941 BXGC0004688 Isopropylamine C3H9N JJWLVOIRVHMVIS-UHFFFAOYSA-N CC(C)N InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3 propan-2-amine 59.11 6363 CHEMBL117080 BXGC0004689 Isopropyl isothiocyanate C4H7NS VHBFEIBMZHEWSX-UHFFFAOYSA-N CC(C)N=C=S InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 2-isothiocyanatopropane 101.17 75263 CHEMBL2208211 BXGC0004690 Isovaleraldehyde diethyl acetal C9H20O2 DDGBOLJFAMEBOE-UHFFFAOYSA-N CCOC(CC(C)C)OCC InChI=1S/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3 1,1-diethoxy-3-methylbutane 160.25 19695 BXGC0004691 Lignin C18H13N3Na2O8S2 MNCUGCKRKXNGQK-UHFFFAOYSA-L [Na+].[Na+].CC(=O)NC1=C2C(=O)C(=NNC3=CC=CC=C3)C(=CC2=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11;;/h2-9,20H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2 disodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate 509.42 BXGC0004692 p-Menth-1-ene-9-al C10H16O UMEJBWOWZDRULR-UHFFFAOYSA-N CC(C=O)C1CCC(C)=CC1 InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3 2-(4-methylcyclohex-3-en-1-yl)propanal 152.23 520440 BXGC0004693 (??)-Menthone C10H18O NFLGAXVYCFJBMK-BDAKNGLRSA-N CC(C)[C@@H]1CC[C@@H](C)CC1=O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 (2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one 154.25 26447 CHEMBL276311 BXGC0004694 Menthyl valerate C15H28O2 LCJPVSLESAPYMK-UHFFFAOYSA-N CCCCC(=O)OC1CC(C)CCC1C(C)C InChI=1S/C15H28O2/c1-5-6-7-15(16)17-14-10-12(4)8-9-13(14)11(2)3/h11-14H,5-10H2,1-4H3 5-methyl-2-(propan-2-yl)cyclohexyl pentanoate 240.38 78941 BXGC0004695 Methyl N,N-dimethylanthranilate C10H13NO2 ZCNSBHAIPOWHJE-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1N(C)C InChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3 methyl 2-(dimethylamino)benzoate 179.22 82336 BXGC0004696 3-Methyl-2(3-methylbut-2-en-1-yl)furan C10H14O UTSGPHXOHJSDBC-UHFFFAOYSA-N CC(C)=CCC1=C(C)C=CO1 InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3 3-methyl-2-(3-methylbut-2-en-1-yl)furan 150.22 84825 BXGC0004697 3-Octenoic acid C8H14O2 IWPOSDLLFZKGOW-UHFFFAOYSA-N CCCCC=CCC(O)=O InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10) oct-3-enoic acid 142.2 15307 BXGC0004698 1-Octen-3-yl acetate C10H18O2 DOJDQRFOTHOBEK-UHFFFAOYSA-N CCCCCC(OC(C)=O)C=C InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3 oct-1-en-3-yl acetate 170.25 17121 BXGC0004699 Pentadecanoic acid C15H30O2 WQEPLUUGTLDZJY-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)=O InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) pentadecanoic acid 242.4 13849 F15 50242348 CHEMBL460025 BXGC0004700 Pentylamine C5H13N DPBLXKKOBLCELK-UHFFFAOYSA-N CCCCCN InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3 pentan-1-amine 87.16 8060 DB02045 AML BXGC0004701 Rubber, natural-smoked sheet and latex solids (hevea brasiliensis) C7H9BrNO5P WXTCJRIXRVJTPP-UHFFFAOYSA-N NOCC1=CC(OP(O)(O)=O)=C(Br)C=C1 InChI=1S/C7H9BrNO5P/c8-6-2-1-5(4-13-9)3-7(6)14-15(10,11)12/h1-3H,4,9H2,(H2,10,11,12) {5-[(aminooxy)methyl]-2-bromophenoxy}phosphonic acid 298.03 9374 BXGC0004702 Santalol (alpha and beta) C30H48O2 MDCTURIGCBTRQI-DUVCVOTCSA-N [H]\C(CC[C@@]1(C)C(=C)[C@]2([H])CC[C@@]1([H])C2)=C(/C)CO.[H]\C(CC[C@]1(C)C2([H])CC3([H])[C@]([H])(C2)C13C)=C(/C)CO InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-;11-5-/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1 (2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; (2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.02,?]heptan-3-yl]-2-methylpent-2-en-1-ol 440.71 24832101 BXGC0004703 Tridecanoic acid C13H26O2 SZHOJFHSIKHZHA-UHFFFAOYSA-N CCCCCCCCCCCCC(O)=O InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15) tridecanoic acid 214.34 12530 DB02448 TDA CHEMBL107874 BXGC0004704 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate C17H28O2 ZGIGZINMAOQWLX-UHFFFAOYSA-N CC(C)=CCCC(C)=CCCC(C)=CCOC(C)=O InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3 3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate 264.4 94403 BXGC0004705 Diphenylamine C12H11N DMBHHRLKUKUOEG-UHFFFAOYSA-N N(C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H N-phenylaniline 169.22 11487 CHEMBL38688 BXGC0004706 2'-Hydroxyacetophenone C8H8O2 JECYUBVRTQDVAT-UHFFFAOYSA-N CC(=O)C1=CC=CC=C1O InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3 1-(2-hydroxyphenyl)ethan-1-one 136.15 8375 50140214 CHEMBL3187012 BXGC0004707 4'-Hydroxyacetophenone C8H8O2 TXFPEBPIARQUIG-UHFFFAOYSA-N CC(=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 1-(4-hydroxyphenyl)ethan-1-one 136.15 7469 AC6 50177409 CHEMBL201083 BXGC0004708 4-Hydroxybenzaldehyde C7H6O2 RGHHSNMVTDWUBI-UHFFFAOYSA-N OC1=CC=C(C=O)C=C1 InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H 4-hydroxybenzaldehyde 122.12 126 HBA 50177411 CHEMBL14193 BXGC0004709 N-(2-Hydroxybenzoyl)glycine C9H9NO4 ONJSZLXSECQROL-UHFFFAOYSA-N OC(=O)CNC(=O)C1=CC=CC=C1O InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) 2-[(2-hydroxyphenyl)formamido]acetic acid 195.17 10253 50328021 CHEMBL586 BXGC0004710 3-Hydroxybenzoic acid C7H6O3 IJFXRHURBJZNAO-UHFFFAOYSA-N OC(=O)C1=CC(O)=CC=C1 InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) 3-hydroxybenzoic acid 138.12 7420 3HB 50336491 CHEMBL65369 BXGC0004711 4-Hydroxybenzoic acid C7H6O3 FJKROLUGYXJWQN-UHFFFAOYSA-N OC(=O)C1=CC=C(O)C=C1 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) 4-hydroxybenzoic acid 138.12 135 DB04242 PHB 26194 CHEMBL441343 BXGC0004712 Methylparaben C8H8O3 LXCFILQKKLGQFO-UHFFFAOYSA-N COC(=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 methyl 4-hydroxybenzoate 152.15 7456 MPB 50209100 CHEMBL325372 BXGC0004713 Ethylparaben C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N CCOC(=O)C1=CC=C(O)C=C1 InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 ethyl 4-hydroxybenzoate 166.17 8434 E4B 50428380 CHEMBL15841 BXGC0004714 2-Methoxy-1,4-benzoquinone C7H6O3 ZJKWJHONFFKJHG-UHFFFAOYSA-N COC1=CC(=O)C=CC1=O InChI=1S/C7H6O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3 2-methoxycyclohexa-2,5-diene-1,4-dione 138.12 76146 MCW 50130360 CHEMBL430845 BXGC0004715 4-Hydroxybenzylamine C7H9NO RQJDUEKERVZLLU-UHFFFAOYSA-N NCC1=CC=C(O)C=C1 InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2 4-(aminomethyl)phenol 123.15 97472 50177412 CHEMBL202519 BXGC0004716 2,5-Diisopropylphenol C12H18O VFNUNYPYULIJSN-UHFFFAOYSA-N CC(C)C1=CC(O)=C(C=C1)C(C)C InChI=1S/C12H18O/c1-8(2)10-5-6-11(9(3)4)12(13)7-10/h5-9,13H,1-4H3 2,5-bis(propan-2-yl)phenol 178.27 93189 CHEMBL1795398 BXGC0004717 4-Hydroxybenzyl isothiocyanate C8H7NOS ATKWJXUJUNLTFU-UHFFFAOYSA-N OC1=CC=C(CN=C=S)C=C1 InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2 4-(isothiocyanatomethyl)phenol 165.21 160611 50104730 CHEMBL3593946 BXGC0004718 4-Methoxybenzyl isothiocyanate C9H9NOS IMFQYAJJXFXVMM-UHFFFAOYSA-N COC1=CC=C(CN=C=S)C=C1 InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3 1-(isothiocyanatomethyl)-4-methoxybenzene 179.24 123197 50073650 CHEMBL81201 BXGC0004719 2-Biphenylol C12H10O LLEMOWNGBBNAJR-UHFFFAOYSA-N OC1=CC=CC=C1C1=CC=CC=C1 InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H 2-phenylphenol 170.21 7017 CH9 50308551 CHEMBL108829 BXGC0004720 4'-Hydroxy-2-biphenylcarboxylic acid C13H10O3 WJRHSYCQNCDYMN-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1C1=CC=C(O)C=C1 InChI=1S/C13H10O3/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8,14H,(H,15,16) 2-(4-hydroxyphenyl)benzoic acid 214.22 2759303 CHEMBL4092743 BXGC0004721 4-Hydroxychalcone C15H12O2 PWWCDTYUYPOAIU-FLIBITNWSA-N OC1=CC=C(\C=C/C(=O)C2=CC=CC=C2)C=C1 InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8- (2Z)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one 224.25 25021769 BXGC0004722 4'-Methoxychalcone C16H14O2 KJHHAPASNNVTSN-KPKJPENVSA-N COC1=CC=C(C=C1)C(=O)\C=C\C1=CC=CC=C1 InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3/b12-7+ (2E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one 238.28 641818 50141532 CHEMBL34398 BXGC0004723 3-(4-Methoxyphenyl)-2-propen-1-ol C10H12O2 NYICIIFSBJOBKE-NSCUHMNNSA-N COC1=CC=C(\C=C\CO)C=C1 InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3/b3-2+ (2E)-3-(4-methoxyphenyl)prop-2-en-1-ol 164.2 5314180 CHEMBL4170861 BXGC0004724 Pteroside Z C21H30O7 QFXWNTWJLHHEKX-UHFFFAOYSA-N CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C21H30O7/c1-10-7-12-8-21(3,4)19(26)15(12)11(2)13(10)5-6-27-20-18(25)17(24)16(23)14(9-22)28-20/h7,14,16-18,20,22-25H,5-6,8-9H2,1-4H3 2,2,5,7-tetramethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one 394.46 12314747 BXGC0004725 Purpurenin C37H66O8 MFGFWXCTLLADHW-UHFFFAOYSA-N CCCCCC(O)CCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-8-16-29(38)18-11-13-20-31(40)33-22-24-35(44-33)36-25-23-34(45-36)32(41)21-14-12-19-30(39)17-10-7-5-6-9-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3 3-(13-{5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-8,13-dihydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one 638.92 85165175 BXGC0004726 1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone C13H16O3 SXPHHWILAWXFLE-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C=CC(=C1)C(C)=O InChI=1S/C13H16O3/c1-8(2)6-13(16)11-7-10(9(3)14)4-5-12(11)15/h4-5,7-8,15H,6H2,1-3H3 1-(5-acetyl-2-hydroxyphenyl)-3-methylbutan-1-one 220.26 13308867 BXGC0004727 Zingerone C11H14O3 OJYLAHXKWMRDGS-UHFFFAOYSA-N COC1=C(O)C=CC(CCC(C)=O)=C1 InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 4-(4-hydroxy-3-methoxyphenyl)butan-2-one 194.23 31211 50304073 CHEMBL25894 BXGC0004728 4-(Hydroxymethyl)benzenediazonium(1+) C7H7N2O BTKRSPXVXZNYGV-UHFFFAOYSA-N OCC1=CC=C(C=C1)[N+]#N InChI=1S/C7H7N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,10H,5H2/q+1 4-(hydroxymethyl)benzene-1-diazonium 135.14 122997 BXGC0004729 2-(Hydroxymethyl)benzoic acid C8H8O3 MGMNPSAERQZUIM-UHFFFAOYSA-N OCC1=CC=CC=C1C(O)=O InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11) 2-(hydroxymethyl)benzoic acid 152.15 11920 BXGC0004730 4-Hydroxyphenylacetic acid C8H8O3 XQXPVVBIMDBYFF-UHFFFAOYSA-N OC(=O)CC1=CC=C(O)C=C1 InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) 2-(4-hydroxyphenyl)acetic acid 152.15 127 4HP 50339586 CHEMBL1772 BXGC0004731 4-Hydroxydiphenylamine C12H11NO JTTMYKSFKOOQLP-UHFFFAOYSA-N OC1=CC=C(NC2=CC=CC=C2)C=C1 InChI=1S/C12H11NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13-14H 4-(phenylamino)phenol 185.22 31208 CHEMBL1885160 BXGC0004732 4-Hydroxyphthalide C8H6O3 ZSCIMKFWMUXNBS-UHFFFAOYSA-N OC1=CC=CC2=C1COC2=O InChI=1S/C8H6O3/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3,9H,4H2 4-hydroxy-1,3-dihydro-2-benzofuran-1-one 150.13 12662077 BXGC0004733 Ptelatoside A C19H26O10 DZMYOBBWRZTUTA-UHFFFAOYSA-N OC1COC(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C19H26O10/c1-2-9-3-5-10(6-4-9)28-19-17(25)15(23)14(22)12(29-19)8-27-18-16(24)13(21)11(20)7-26-18/h2-6,11-25H,1,7-8H2 2-(4-ethenylphenoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 414.4 13964506 BXGC0004734 2-Vinylphenol C8H8O JESXATFQYMPTNL-UHFFFAOYSA-N OC1=CC=CC=C1C=C InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2 2-ethenylphenol 120.15 135442 BXGC0004735 Muzanzagenin C27H38O5 QRAOBCVRMVGMTN-UHFFFAOYSA-N CC1C2C(CC3C4=CCC5=CC(=O)C(O)CC5(C)C4CC(O)C23C)OC11CCC(C)CO1 InChI=1S/C27H38O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h6,9,14-15,18-19,21-24,29-30H,5,7-8,10-13H2,1-4H3 10',15'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-1'(20'),17'-dien-16'-one 442.59 85284301 BXGC0004736 4'-O-Methylkanzonol W C21H18O5 HYXYVJUECMXNLJ-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1=CC2=C(OC1=O)C1=C(OC(C)(C)C=C1)C=C2 InChI=1S/C21H18O5/c1-21(2)9-8-15-18(26-21)7-4-12-10-16(20(23)25-19(12)15)14-6-5-13(24-3)11-17(14)22/h4-11,22H,1-3H3 3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one 350.36 131751269 BXGC0004737 Methyl 2-methoxybenzoate C9H10O3 PFYHAAAQPNMZHO-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1OC InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3 methyl 2-methoxybenzoate 166.17 61151 CHEMBL2252121 BXGC0004738 Myo-Inositol C6H12O6 CDAISMWEOUEBRE-GPIVLXJGSA-N O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- (1R,2R,3r,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol 180.16 INS CHEMBL1222251 BXGC0004739 (??)-erythro-Anethole glycol C10H14O3 MRDZSBVJWOXBRW-UHFFFAOYSA-N COC1=CC=C(C=C1)C(O)C(C)O InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3 1-(4-methoxyphenyl)propane-1,2-diol 182.22 3016654 BXGC0004740 4'-Methylacetophenone C9H10O GNKZMNRKLCTJAY-UHFFFAOYSA-N CC(=O)C1=CC=C(C)C=C1 InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3 1-(4-methylphenyl)ethan-1-one 134.18 8500 CHEMBL271871 BXGC0004741 N-Methylanthranilic acid C8H9NO2 WVMBPWMAQDVZCM-UHFFFAOYSA-N CNC1=CC=CC=C1C(O)=O InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) 2-(methylamino)benzoic acid 151.16 67069 CHEMBL1528955 BXGC0004742 4-Methylbiphenyl C13H12 ZZLCFHIKESPLTH-UHFFFAOYSA-N CC1=CC=C(C=C1)C1=CC=CC=C1 InChI=1S/C13H12/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-10H,1H3 1-methyl-4-phenylbenzene 168.23 12566 CHEMBL3187976 BXGC0004743 3-(4-Methoxyphenyl)-2-propenal C10H10O2 AXCXHFKZHDEKTP-NSCUHMNNSA-N COC1=CC=C(\C=C\C=O)C=C1 InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+ (2E)-3-(4-methoxyphenyl)prop-2-enal 162.19 641294 CHEMBL452173 BXGC0004744 3,4-Methylenedioxybenzaldehyde C8H6O3 SATCULPHIDQDRE-UHFFFAOYSA-N [H]C(=O)C1=CC2=C(OCO2)C=C1 InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 2H-1,3-benzodioxole-5-carbaldehyde 150.13 8438 5XC CHEMBL271663 BXGC0004745 3,4-Methylenedioxybenzoic acid C8H6O4 VDVJGIYXDVPQLP-UHFFFAOYSA-N OC(=O)C1=CC2=C(OCO2)C=C1 InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) 2H-1,3-benzodioxole-5-carboxylic acid 166.13 7196 0HN CHEMBL573781 BXGC0004746 Piperonyl acetate C10H10O4 PFWYHTORQZAGCA-UHFFFAOYSA-N CC(=O)OCC1=CC2=C(OCO2)C=C1 InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3 2H-1,3-benzodioxol-5-ylmethyl acetate 194.18 9473 CHEMBL1366925 BXGC0004747 trans-Sinapic acid C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid 224.21 637775 DB08587 SXX 50341142 CHEMBL109341 BXGC0004748 Phenylacetic acid C8H8O2 WLJVXDMOQOGPHL-UHFFFAOYSA-N OC(=O)CC1=CC=CC=C1 InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) 2-phenylacetic acid 136.15 999 PAC 16419 CHEMBL1044 BXGC0004749 Methyl phenylacetate C9H10O2 CRZQGDNQQAALAY-UHFFFAOYSA-N COC(=O)CC1=CC=CC=C1 InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 methyl 2-phenylacetate 150.17 7559 CHEMBL3189123 BXGC0004750 Ethyl phenylacetate C10H12O2 DULCUDSUACXJJC-UHFFFAOYSA-N CCOC(=O)CC1=CC=CC=C1 InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 ethyl 2-phenylacetate 164.2 7590 CHEMBL3183476 BXGC0004751 1-Phenylethyl acetate C10H12O2 QUMXDOLUJCHOAY-UHFFFAOYSA-N CC(OC(C)=O)C1=CC=CC=C1 InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3 1-phenylethyl acetate 164.2 62341 CHEMBL3184429 BXGC0004752 Phenethyl rutinoside C20H30O10 OKUGUNDXBGUFPA-UHFFFAOYSA-N CC1OC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3 2-methyl-6-{[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methoxy}oxane-3,4,5-triol 430.45 14312558 BXGC0004753 Phthalic acid C8H6O4 XNGIFLGASWRNHJ-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1C(O)=O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) benzene-1,2-dicarboxylic acid 166.13 1017 DB02746 PHT 50080272 CHEMBL1045 BXGC0004754 1-Phenyl-1-propanone C9H10O KRIOVPPHQSLHCZ-UHFFFAOYSA-N CCC(=O)C1=CC=CC=C1 InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 1-phenylpropan-1-one 134.18 7148 I1E CHEMBL193446 BXGC0004755 1-Methoxy-4-propylbenzene C10H14O KBHWKXNXTURZCD-UHFFFAOYSA-N CCCC1=CC=C(OC)C=C1 InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3 1-methoxy-4-propylbenzene 150.22 7702 CHEMBL3185876 BXGC0004756 1-Methyl-2-propylbenzene C10H14 YQZBFMJOASEONC-UHFFFAOYSA-N CCCC1=CC=CC=C1C InChI=1S/C10H14/c1-3-6-10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3 1-methyl-2-propylbenzene 134.22 14091 BXGC0004757 2-Aminoacetophenone C8H9NO HEQOJEGTZCTHCF-UHFFFAOYSA-N NCC(=O)C1=CC=CC=C1 InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2 2-amino-1-phenylethan-1-one 135.16 11952 96824 CHEMBL128079 BXGC0004758 2'-Aminoacetophenone C8H9NO GTDQGKWDWVUKTI-UHFFFAOYSA-N CC(=O)C1=CC=CC=C1N InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3 1-(2-aminophenyl)ethan-1-one 135.16 11086 VNJ CHEMBL2251601 BXGC0004759 N,N-Diethylbenzeneacetamide C12H17NO UXDAWVUDZLBBAM-UHFFFAOYSA-N CCN(CC)C(=O)CC1=CC=CC=C1 InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 N,N-diethyl-2-phenylacetamide 191.27 17076 CHEMBL1887332 BXGC0004760 2-Phenylethylamine C8H11N BHHGXPLMPWCGHP-UHFFFAOYSA-N NCCC1=CC=CC=C1 InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 2-phenylethan-1-amine 121.18 1001 DB04325 10758 CHEMBL610 BXGC0004761 N-Methylphenethylamine C9H13N SASNBVQSOZSTPD-UHFFFAOYSA-N CNCCC1=CC=CC=C1 InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3 methyl(2-phenylethyl)amine 135.21 11503 50240500 CHEMBL45763 BXGC0004762 3-Hydroxyanthranilic acid C7H7NO3 WJXSWCUQABXPFS-UHFFFAOYSA-N NC1=C(O)C=CC=C1C(O)=O InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) 2-amino-3-hydroxybenzoic acid 153.14 86 DB03644 3HA CHEMBL445304 BXGC0004763 Octopamine C8H11NO2 QHGUCRYDKWKLMG-UHFFFAOYSA-N NCC(O)C1=CC=C(O)C=C1 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 4-[(1R)-2-amino-1-hydroxyethyl]phenol 153.18 4581 32764 CHEMBL53929 BXGC0004764 (R)-Octopamine C8H11NO2 QHGUCRYDKWKLMG-QMMMGPOBSA-N NC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 4-[(1R)-2-amino-1-hydroxyethyl]phenol 153.18 440266 OTR CHEMBL1160703 BXGC0004765 (Z)-5-Hexadecenoic acid C16H30O2 KVXIRQZWCOAYRD-VAWYXSNFSA-N CCCCCCCCCC\C=C\CCCC(O)=O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h11-12H,2-10,13-15H2,1H3,(H,17,18)/b12-11+ (5E)-hexadec-5-enoic acid 254.41 13105359 BXGC0004766 Methyl 4-methoxybenzoate C9H10O3 DDIZAANNODHTRB-UHFFFAOYSA-N COC(=O)C1=CC=C(OC)C=C1 InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3 methyl 4-methoxybenzoate 166.17 8499 50340087 CHEMBL1762668 BXGC0004767 Batatasin IV C15H16O3 IUMFLNFLJUUODE-UHFFFAOYSA-N COC1=CC(CCC2=CC=CC=C2O)=CC(O)=C1 InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3 3-[2-(2-hydroxyphenyl)ethyl]-5-methoxyphenol 244.29 181271 8KW 50211956 CHEMBL228126 BXGC0004768 5-Methyl-5-pentacosanol C26H54O ARDDYMQZJBTFEB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(C)(O)CCCC InChI=1S/C26H54O/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-26(3,27)24-7-5-2/h27H,4-25H2,1-3H3 5-methylpentacosan-5-ol 382.71 129650615 BXGC0004769 Maclurin 3-C-(2'',3'',6''-trigalloylglucoside) C40H32O23 KBVKYXGJABWIOL-UHFFFAOYSA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O InChI=1S/C40H32O23/c41-16-2-1-12(3-17(16)42)29(51)27-18(43)10-19(44)28(34(27)56)35-37(63-40(59)15-8-24(49)32(54)25(50)9-15)36(62-39(58)14-6-22(47)31(53)23(48)7-14)33(55)26(61-35)11-60-38(57)13-4-20(45)30(52)21(46)5-13/h1-10,26,33,35-37,41-50,52-56H,11H2 {6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate 880.67 131751270 BXGC0004770 Maclurin C13H10O6 XNWPXDGRBWJIES-UHFFFAOYSA-N OC1=CC(O)=C(C(=O)C2=CC(O)=C(O)C=C2)C(O)=C1 InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H 2-(3,4-dihydroxybenzoyl)benzene-1,3,5-triol 262.21 68213 CHEMBL506731 BXGC0004771 Maclurin 3-C-glucoside C19H20O11 VYGJDASIWDWDAM-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O InChI=1S/C19H20O11/c20-5-11-15(26)17(28)18(29)19(30-11)13-10(24)4-9(23)12(16(13)27)14(25)6-1-2-7(21)8(22)3-6/h1-4,11,15,17-24,26-29H,5H2 2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol 424.36 75169766 BXGC0004772 Maclurin 3-C-(6''-p-hydroxybenzoyl-glucoside) C26H24O13 NJIPOSKZXKMYEM-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(C1O)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O InChI=1S/C26H24O13/c27-12-4-1-10(2-5-12)26(37)38-9-17-21(33)23(35)24(36)25(39-17)19-16(31)8-15(30)18(22(19)34)20(32)11-3-6-13(28)14(29)7-11/h1-8,17,21,23-25,27-31,33-36H,9H2 {6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4,5-trihydroxyoxan-2-yl}methyl 4-hydroxybenzoate 544.46 131751271 BXGC0004773 Chatenaytrienin 2 C35H60O2 GTXRLWWQVRDMLK-VCHJKVOASA-N CCCCCCCCCCCC\C=C/CC\C=C/CC\C=C/CCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,22-23,32-33H,3-13,16-17,20-21,24-31H2,1-2H3/b15-14-,19-18-,23-22- 5-methyl-3-[(9Z,13Z,17Z)-triaconta-9,13,17-trien-1-yl]-2,5-dihydrofuran-2-one 512.85 131751272 BXGC0004774 Muridienin 1 C35H62O2 SLIFFGRUNIQGDJ-BQGUDHRMSA-N CCCCCCCCCCCCCC\C=C/CC\C=C/CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h16-17,20-21,32-33H,3-15,18-19,22-31H2,1-2H3/b17-16-,21-20- 5-methyl-3-[(11Z,15Z)-triaconta-11,15-dien-1-yl]-2,5-dihydrofuran-2-one 514.87 131751273 BXGC0004775 4,5-Epoxy-11(13)-guaien-12,8-olide C15H20O3 AIHKZOVNPAYCEL-UHFFFAOYSA-N CC1CC2OC(=O)C(=C)C2CC23OC2(C)CCC13 InChI=1S/C15H20O3/c1-8-6-12-10(9(2)13(16)17-12)7-15-11(8)4-5-14(15,3)18-15/h8,10-12H,2,4-7H2,1,3H3 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,?]tetradecan-5-one 248.32 14313753 BXGC0004776 Litcubinine C18H20NO4 HVZWFRMKXRRMBK-UHFFFAOYSA-O COC1=C(O)C=C2C3CC4=CC(O)=C(O)C=C4[N+]3(C)CCC2=C1 InChI=1S/C18H19NO4/c1-19-4-3-10-7-18(23-2)17(22)8-12(10)14(19)5-11-6-15(20)16(21)9-13(11)19/h6-9,14H,3-5H2,1-2H3,(H2-,20,21,22)/p+1 2,9,10-trihydroxy-3-methoxy-7-methyl-5H,6H,7H,12H,12aH-indolo[2,1-a]isoquinolin-7-ium 314.36 85190560 BXGC0004777 (Z)-Tamarindienal C6H6O3 RFTMILUWMDIPHH-NSCUHMNNSA-N CC(=O)\C=C\C(=O)C=O InChI=1S/C6H6O3/c1-5(8)2-3-6(9)4-7/h2-4H,1H3/b3-2+ (3E)-2,5-dioxohex-3-enal 126.11 13433797 BXGC0004778 Norcepanone C11H18O2 AAUWBAWSKVOBFL-UHFFFAOYSA-N CCCCCCC1OC(C)=CC1=O InChI=1S/C11H18O2/c1-3-4-5-6-7-11-10(12)8-9(2)13-11/h8,11H,3-7H2,1-2H3 2-hexyl-5-methyl-2,3-dihydrofuran-3-one 182.26 566912 BXGC0004779 (Z)-[3-(Methylsulfinyl)-1-propenyl] 2-propenyl disulfide C7H12OS3 FPQGSXSLZNUUFB-GQCTYLIASA-N CS(=O)C\C=C\SSCC=C InChI=1S/C7H12OS3/c1-3-5-9-10-6-4-7-11(2)8/h3-4,6H,1,5,7H2,2H3/b6-4+ 3-{[(1E)-3-methanesulfinylprop-1-en-1-yl]disulfanyl}prop-1-ene 208.37 20216911 BXGC0004780 (E,E)-Futoamide C18H23NO3 MRUXVACSRPRMSN-KQQUZDAGSA-N CC(C)CNC(=O)\C=C\CC\C=C\C1=CC2=C(OCO2)C=C1 InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20)/b7-5+,8-6+ (2E,6E)-7-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide 301.38 15596445 BXGC0004781 (R)-2-Feruloyl-1-(4-Hydroxyphenyl)-1,2-ethanediol C18H18O6 CLQSQZGNPFWGAE-YCRREMRBSA-N COC1=C(O)C=CC(\C=C\C(=O)OCC(O)C2=CC=C(O)C=C2)=C1 InChI=1S/C18H18O6/c1-23-17-10-12(2-8-15(17)20)3-9-18(22)24-11-16(21)13-4-6-14(19)7-5-13/h2-10,16,19-21H,11H2,1H3/b9-3+ 2-hydroxy-2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 330.33 76764608 BXGC0004782 (Z)-6-(2-Methoxyvinyl)-7-methyl-2H-1-benzopyran-2-one C13H12O3 GENWIQAWAHKDHA-WAYWQWQTSA-N CO\C=C/C1=CC2=C(OC(=O)C=C2)C=C1C InChI=1S/C13H12O3/c1-9-7-12-11(3-4-13(14)16-12)8-10(9)5-6-15-2/h3-8H,1-2H3/b6-5- 6-[(Z)-2-methoxyethenyl]-7-methyl-2H-chromen-2-one 216.23 5319497 BXGC0004783 trans-delta-Viniferin C28H22O6 LILPTCHQLRKZNG-OWOJBTEDSA-N OC1=CC=C(C=C1)C1OC2=C(C=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)C1C1=CC(O)=CC(O)=C1 InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+ 5-{5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 454.47 11487842 BXGC0004784 7-Chloro-3,3',4',5,6,8-hexamethoxyflavone C21H21ClO8 YMQQCBFLPJFYJI-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(Cl)C(OC)=C2O1 InChI=1S/C21H21ClO8/c1-24-11-8-7-10(9-12(11)25-2)16-21(29-6)15(23)13-17(26-3)19(27-4)14(22)20(28-5)18(13)30-16/h7-9H,1-6H3 7-chloro-2-(3,4-dimethoxyphenyl)-3,5,6,8-tetramethoxy-4H-chromen-4-one 436.84 101943858 BXGC0004785 4-Hydroxy-8-methoxy-2H-furo[2,3-h]-1-benzopyran-2-one C12H8O5 CJAULYJMFDTPBE-UHFFFAOYSA-N COC1=CC2=C(O1)C=CC1=C2OC(=O)C=C1O InChI=1S/C12H8O5/c1-15-11-4-7-9(16-11)3-2-6-8(13)5-10(14)17-12(6)7/h2-5,13H,1H3 4-hydroxy-8-methoxy-2H-furo[2,3-h]chromen-2-one 232.19 85748760 BXGC0004786 (2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene C13H14O2S SOSDBVUESBQTDG-QFQHGIJPSA-N CS\C=C/C#C\C=C1\OC2(CCCO2)C=C1 InChI=1S/C13H14O2S/c1-16-11-4-2-3-6-12-7-9-13(15-12)8-5-10-14-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+ (2E)-2-[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene 234.31 14540699 BXGC0004787 2-Methylhexacosane C27H56 BEBPORIYFVRVCP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C27H56/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)3/h27H,4-26H2,1-3H3 2-methylhexacosane 380.73 150931 BXGC0004788 (S)-9-Hydroxy-10-undecenoic acid C11H20O3 CJUFNYIRKDOQMC-UHFFFAOYSA-N OC(CCCCCCCC(O)=O)C=C InChI=1S/C11H20O3/c1-2-10(12)8-6-4-3-5-7-9-11(13)14/h2,10,12H,1,3-9H2,(H,13,14) 9-hydroxyundec-10-enoic acid 200.27 10465398 BXGC0004789 Acoramone C12H16O4 AQZHZTTUVYQMIN-UHFFFAOYSA-N COC1=CC(OC)=C(OC)C=C1CC(C)=O InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3 1-(2,4,5-trimethoxyphenyl)propan-2-one 224.25 3083746 50259869 CHEMBL481233 BXGC0004790 Corchorifatty acid A C18H28O4 FCCFXOHVERVHQR-KDXRDGMUSA-N CCC(=O)\C=C\C=C\C=C\C(O)CCCCCCCC(O)=O InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,17,20H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+ (10E,12E,14E)-9-hydroxy-16-oxooctadeca-10,12,14-trienoic acid 308.41 9883083 BXGC0004791 Licoagrocarpin C21H22O4 NYWUHXBEDBSRQB-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3CC=C(C)C)C1O2 InChI=1S/C21H22O4/c1-12(2)4-6-15-18(22)9-8-16-20(15)24-11-17-14-7-5-13(23-3)10-19(14)25-21(16)17/h4-5,7-10,17,21-22H,6,11H2,1-3H3 14-methoxy-6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol 338.4 131751274 BXGC0004792 (3beta,5alpha,9alpha,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one C28H42O4 VXKGRYVCJKAYFC-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC12C)OO5 InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,29H,9-14,16H2,1-6H3/b8-7+ 8-[(3E)-5,6-dimethylhept-3-en-2-yl]-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-3-en-2-one 442.63 131751275 BXGC0004793 5,9-Epidioxy-3-hydroxyergost-7-en-6-one C28H44O4 FZOPHVRKJMCTDV-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C45CC(O)CCC4(C)C3(CCC12C)OO5 InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h15,17-22,29H,7-14,16H2,1-6H3 8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-3-en-2-one 444.65 85218115 BXGC0004794 (3beta,22E,24R)-5,8-Epidioxy-23-methylergosta-6,22-dien-3-ol C29H46O3 BEFYGZGLHDYVIF-KNTRCKAVSA-N CC(C)C(C)C(\C)=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3 InChI=1S/C29H46O3/c1-18(2)21(5)19(3)16-20(4)23-8-9-24-26(23,6)12-11-25-27(7)13-10-22(30)17-28(27)14-15-29(24,25)32-31-28/h14-16,18,20-25,30H,8-13,17H2,1-7H3/b19-16+ 6,10-dimethyl-5-[(3E)-4,5,6-trimethylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,?.02,?.01?,1?]nonadec-18-en-13-ol 442.67 131751276 BXGC0004795 (3beta,5alpha,9alpha,22E,24R)-3,5,9-Trihydroxy-23-methylergosta-7,22-dien-6-one C29H46O4 MRERMGPPCLQIPD-NBVRZTHBSA-N CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C InChI=1S/C29H46O4/c1-17(2)20(5)18(3)14-19(4)22-8-9-23-24-15-25(31)29(33)16-21(30)10-11-27(29,7)28(24,32)13-12-26(22,23)6/h14-15,17,19-23,30,32-33H,8-13,16H2,1-7H3/b18-14+ 1,5,7-trihydroxy-2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 458.67 131751277 BXGC0004796 2-[(5-Methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene C13H14O3S HGPOBYCDHSNTNP-QFQHGIJPSA-N CS(=O)\C=C/C#C\C=C1\OC2(CCCO2)C=C1 InChI=1S/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+ (2E)-2-[(4Z)-5-methanesulfinylpent-4-en-2-yn-1-ylidene]-1,6-dioxaspiro[4.4]non-3-ene 250.31 14540702 BXGC0004797 (E)-2',4,4'-Trihydroxy-3-prenylchalcone C20H20O4 TVUGLERLRIQATC-BJMVGYQFSA-N CC(C)=CCC1=C(O)C=CC(\C=C\C(=O)C2=C(O)C=C(O)C=C2)=C1 InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3/b10-5+ (2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one 324.37 11099375 50212400 CHEMBL229885 BXGC0004798 4,8,12,15-Octadecatetraenoic acid C18H28O2 SIVLURJESSFFDP-FLVFHSTKSA-N CC\C=C/C\C=C/CC\C=C\CC\C=C\CCC(O)=O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,10-11,14-15H,2,5,8-9,12-13,16-17H2,1H3,(H,19,20)/b4-3-,7-6-,11-10+,15-14+ (4E,8E,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid 276.41 131751278 BXGC0004799 15-Octadecene-9,11,13-triynoic acid C18H22O2 PNPJTOHNBYQMEA-ARJAWSKDSA-N CC\C=C/C#CC#CC#CCCCCCCCC(O)=O InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,11-17H2,1H3,(H,19,20)/b4-3- (15Z)-octadec-15-en-9,11,13-triynoic acid 270.37 131751279 BXGC0004800 (Z,Z)-2,9,16-Heptadecatriene-4,6-diyn-8-ol C17H22O BVVCAUWTOOENBU-JSNTUCNZSA-N C\C=C/C#CC#CC(O)\C=C\CCCCCC=C InChI=1S/C17H22O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h3-4,6,14,16-18H,1,5,7,9-10,12H2,2H3/b6-4-,16-14+ (2Z,9E)-heptadeca-2,9,16-trien-4,6-diyn-8-ol 242.36 131751280 BXGC0004801 Dihydropanaxacol C17H28O3 ZEWGSHDZCDJZJF-UHFFFAOYSA-N CCCCCCCC(O)C(O)CC#CC#CC(O)CC InChI=1S/C17H28O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h15-20H,3-7,10,13-14H2,1-2H3 heptadeca-4,6-diyne-3,9,10-triol 280.4 11778432 BXGC0004802 Chloropanaxydiol C17H25ClO3 BPRJTLAULHNDLP-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#CC(O)C(O)CCl InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3 1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol 312.83 130756 BXGC0004803 Soyacerebroside I C40H75NO9 HOMYIYLRRDTKAA-UYIJODJPSA-N CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26- 2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide 714.02 131751281 BXGC0004804 2-Methylheneicosane C22H46 JQMPJOXNMWUULP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C22H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2)3/h22H,4-21H2,1-3H3 2-methylhenicosane 310.6 528494 BXGC0004805 Annuionone A C13H20O3 WFJIRKYCKBTOGT-UHFFFAOYSA-N CC(=O)CCC1C2(C)COC1(C)CC(=O)C2 InChI=1S/C13H20O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h11H,4-8H2,1-3H3 1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-3-one 224.3 72828705 BXGC0004806 Neoporrigenin B C27H42O5 BTSHHJQHTVNSLW-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(O)C(=O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-21,23-24,28-29H,5-13H2,1-4H3 16',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-one 446.62 53463026 BXGC0004807 10alpha-4,5-Seco-11-eudesmene-4,5-dione C15H24O2 FCPUGTGXHMJFQH-UHFFFAOYSA-N CC(=O)CCCC1(C)CCC(CC1=O)C(C)=C InChI=1S/C15H24O2/c1-11(2)13-7-9-15(4,14(17)10-13)8-5-6-12(3)16/h13H,1,5-10H2,2-4H3 2-methyl-2-(4-oxopentyl)-5-(prop-1-en-2-yl)cyclohexan-1-one 236.35 85204671 BXGC0004808 10-Hydroxy-16-hentriacontanone C31H62O2 QFHNVRXMVIWOFO-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CCCCCC(O)CCCCCCCCC InChI=1S/C31H62O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-23-27-31(33)29-25-21-24-28-30(32)26-22-19-17-10-8-6-4-2/h30,32H,3-29H2,1-2H3 10-hydroxyhentriacontan-16-one 466.82 22561416 BXGC0004809 Arsenocholine C5H14AsO ORLOBEXOFQEWFQ-UHFFFAOYSA-N C[As+](C)(C)CCO InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 (2-hydroxyethyl)trimethylarsanium 165.09 104820 BXGC0004810 Lactyltrimethylammonium betaine C6H13AsO3 UTNVEWHQVLDCMX-UHFFFAOYSA-N C[As+](C)(C)CC(O)C([O-])=O InChI=1S/C6H13AsO3/c1-7(2,3)4-5(8)6(9)10/h5,8H,4H2,1-3H3 2-hydroxy-3-(trimethylarsaniumyl)propanoate 208.09 12761633 BXGC0004811 (14alpha,17beta,20S,22R)-14,20-Epoxy-17-hydroxy-1-oxowitha-3,5,24-trienolide C28H36O5 KOYNICXFSFFIPU-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C1(C)OC23CCC1(O)C2(C)CCC1C3CC=C2C=CCC(=O)C12C InChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31H,8,10-15H2,1-5H3 16-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-15-hydroxy-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,1?.02,11.0?,1?]nonadeca-4,6-dien-9-one 452.58 73699089 BXGC0004812 beta-D-3-[5-Deoxy-5-(dimethylarsinyl)ribofuranosyloxy]-2-hydroxy-1-propanesulfonic acid C10H21AsO9S GTSZMQQESJQGCI-UHFFFAOYSA-N C[As](C)(=O)CC1OC(OCC(O)COS(O)=O)C(O)C1O InChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)18-4-6(12)5-19-21(16)17/h6-10,12-14H,3-5H2,1-2H3,(H,16,17) [3-({5-[(dimethylarsoryl)methyl]-3,4-dihydroxyoxolan-2-yl}oxy)-2-hydroxypropoxy]sulfinic acid 392.26 131751282 BXGC0004813 (Z)-1-(Methylthio)-5-phenyl-1-penten-3-yne C12H12S BQJDNQQWNLQSGB-XFFZJAGNSA-N CS\C=C/C#CCC1=CC=CC=C1 InChI=1S/C12H12S/c1-13-11-7-3-6-10-12-8-4-2-5-9-12/h2,4-5,7-9,11H,10H2,1H3/b11-7- [(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-yl]benzene 188.29 131751283 BXGC0004814 Annuionone C C13H20O3 DZVNWYFIADDOQC-AATRIKPKSA-N CC(O)\C=C\C12OC1(C)CC(=O)CC2(C)C InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9,14H,7-8H2,1-4H3/b6-5+ 6-[(1E)-3-hydroxybut-1-en-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-one 224.3 9920924 BXGC0004815 (3beta,5alpha,9alpha,14alpha,22E,24R)-3,5,9,14-Tetrahydroxyergosta-7,22-dien-6-one C28H44O5 RLODFSODJNFIMP-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2(O)C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-1,5,7,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 460.65 131751284 BXGC0004816 (3beta,5alpha,6alpha,7beta,14alpha,22E,24R)-5,6-Epoxyergosta-8,22-diene-3,7,14-triol C28H44O4 PEFVSALFOVYKAA-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2(O)C3=C(CCC12C)C1(C)CCC(O)CC11OC1C3O InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-11-14-27(31)22-21(10-13-25(20,27)5)26(6)12-9-19(29)15-28(26)24(32-28)23(22)30/h7-8,16-20,23-24,29-31H,9-15H2,1-6H3/b8-7+ 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-1(11)-ene-5,10,12-triol 444.65 131751285 BXGC0004817 Chinenoside VI C44H70O19 IYLGRZBRMFMEOH-UHFFFAOYSA-N CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)OC11CC(OC2OC(CO)C(O)C(O)C2O)C(C)CO1 InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H 5,7',9',13'-tetramethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16'-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-19'-one 903.02 73795895 BXGC0004818 Bullacin B C37H66O7 QUGFUBNTTOOGMC-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CCCC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-12-15-21-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-16-13-10-9-11-14-19-30(38)20-17-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 3-(4,13-dihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 131751286 BXGC0004819 Quinquenoside L1 C48H80O18 WVXJFLAAYXXXHY-MDZDMXLPSA-N CC(=C)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C48H80O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h9-10,23-43,49-60H,1,11-2 2-{[(4E)-2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhepta-4,6-dien-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4 945.14 131751287 BXGC0004820 Barpisoflavone A C16H12O6 TUTSVLUUGMNALO-UHFFFAOYSA-N COC1=C2C(=O)C(=COC2=CC(O)=C1)C1=C(O)C=C(O)C=C1 InChI=1S/C16H12O6/c1-21-13-5-9(18)6-14-15(13)16(20)11(7-22-14)10-3-2-8(17)4-12(10)19/h2-7,17-19H,1H3 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-4H-chromen-4-one 300.26 9944143 CHEMBL4173195 BXGC0004821 Cajanin C16H12O6 ALFNTRJPGFNJQV-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=C(O)C=C(O)C=C1 InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one 300.26 5281706 CHEMBL469630 BXGC0004822 1b-Furanoeudesm-4(15)-en-1-ol acetate C17H22O3 RVODLNSWAHTRAO-UHFFFAOYSA-N CC(=O)OC1CCC(=C)C2CC3=C(CC12C)OC=C3C InChI=1S/C17H22O3/c1-10-5-6-16(20-12(3)18)17(4)8-15-13(7-14(10)17)11(2)9-19-15/h9,14,16H,1,5-8H2,2-4H3 3,8a-dimethyl-5-methylidene-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-8-yl acetate 274.35 131751288 BXGC0004823 Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene C18H24O5 OLARKEMZPWGFJU-UHFFFAOYSA-N CC(C)C(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1 InChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3 (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate 320.38 11472669 CHEMBL1417148 BXGC0004824 3-(2-Methylpropanoyloxy)-8-(2-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene C19H26O5 DBEFONQGRSUFQO-UHFFFAOYSA-N CCC(C)C(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1 InChI=1S/C19H26O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3 (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylbutanoate 334.41 354159 CHEMBL1549418 BXGC0004825 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene C19H26O5 QVGMYLIEMRLBGN-UHFFFAOYSA-N CC(C)CC(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1 InChI=1S/C19H26O5/c1-12(2)8-17(20)22-10-19(11-23-19)15-7-6-14(5)9-16(15)24-18(21)13(3)4/h6-7,9,12-13H,8,10-11H2,1-5H3 (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 3-methylbutanoate 334.41 13819150 BXGC0004826 L,L-Cyclo(prolylalanyl) C8H12N2O2 WSLYCILIEOFQPK-UHFFFAOYSA-N CC1NC(=O)C2CCCN2C1=O InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11) 3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione 168.19 6428987 BXGC0004827 Isopropyl beta-D-glucoside C9H18O6 UOEFDXYUEPHESS-UHFFFAOYSA-N CC(C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3 2-(hydroxymethyl)-6-(propan-2-yloxy)oxane-3,4,5-triol 222.24 15613266 BXGC0004828 Dalbergioidin C15H12O6 WNHXBLZBOWXNQO-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 288.25 181994 BXGC0004829 Pectenotoxin 7 C47H68O16 IJSPTHZVVHPQQN-NHXXOZDJSA-N CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C(O)=O)O4)C1O InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,5 (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,3?.12,?.12?,2?.12?,2?.12?,32.012,1?]tritetraconta-8,10-diene-35-carboxylic acid 889.03 131751289 BXGC0004830 1,4-Undecadiene C11H20 KHZYHTLTISWFGH-VQHVLOKHSA-N CCCCCC\C=C\CC=C InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,7,9H,1,4-6,8,10-11H2,2H3/b9-7+ (4E)-undeca-1,4-diene 152.28 5358328 BXGC0004831 3,4',5-Biphenyltriol C12H10O3 HSZOQEGJICWJDP-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C12H10O3/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-7,13-15H 5-(4-hydroxyphenyl)benzene-1,3-diol 202.21 21909602 CHEMBL575014 BXGC0004832 cis-Uvariamicin IB C37H68O5 UXILAQXAZFVOFT-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H68O5/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3 3-{13-hydroxy-13-[5-(1-hydroxypentadecyl)oxolan-2-yl]tridecyl}-5-methyl-2,5-dihydrofuran-2-one 592.93 14759336 BXGC0004833 Lepidine B C20H18N4O2 RQNSAUQJLRAUMV-UHFFFAOYSA-N OC1=CC=CC(CC2=NC=CN2)=C1OC1=CC=CC(CC2=NC=CN2)=C1 InChI=1S/C20H18N4O2/c25-17-6-2-4-15(13-19-23-9-10-24-19)20(17)26-16-5-1-3-14(11-16)12-18-21-7-8-22-18/h1-11,25H,12-13H2,(H,21,22)(H,23,24) 3-(1H-imidazol-2-ylmethyl)-2-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol 346.38 100927764 BXGC0004834 Lepidine D C20H18N4O2 KDBJPLXCURQBOE-UHFFFAOYSA-N OC1=CC=C(OC2=CC=CC(CC3=NC=CN3)=C2)C(CC2=NC=CN2)=C1 InChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24) 3-(1H-imidazol-2-ylmethyl)-4-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol 346.38 100927766 BXGC0004835 Lepidine C C21H20N4O2 GTJSRUGILPIENS-UHFFFAOYSA-N COC1=CC=C(OC2=CC=CC(CC3=NC=CN3)=C2)C(CC2=NC=CN2)=C1 InChI=1S/C21H20N4O2/c1-26-17-5-6-19(16(13-17)14-21-24-9-10-25-21)27-18-4-2-3-15(11-18)12-20-22-7-8-23-20/h2-11,13H,12,14H2,1H3,(H,22,23)(H,24,25) 2-({3-[2-(1H-imidazol-2-ylmethyl)-4-methoxyphenoxy]phenyl}methyl)-1H-imidazole 360.41 100927765 BXGC0004836 Dihydroretrofractamide B C22H31NO3 DMIKQRDDTCGOLE-VTKKNFPDSA-N CC(C)CNC(=O)\C=C\C=C\CCCCCCC1=CC2=C(OCO2)C=C1 InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8,10,12-15,18H,3-5,7,9,11,16-17H2,1-2H3,(H,23,24)/b8-6+,12-10+ (2E,4E)-11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4-dienamide 357.49 10893678 BXGC0004837 Heterophylliin F C68H50O44 MCGBUJRCIHNSPF-UHFFFAOYSA-N OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)C=C3C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-56-34(13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-19(65(100)108-56)9-30(77)43(83)48(36)88)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-2 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetr 1571.1 131751290 BXGC0004838 4-Methoxy-1-naphthol C11H10O2 BOTGCZBEERTTDQ-UHFFFAOYSA-N COC1=CC=C(O)C2=CC=CC=C12 InChI=1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3 4-methoxynaphthalen-1-ol 174.2 66542 BXGC0004839 Cubebininolide C24H30O8 VUNCHONBJWJYID-UHFFFAOYSA-N COC1=CC(CC2COC(=O)C2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC InChI=1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3 3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 446.49 9981005 BXGC0004840 Dulxanthone B C24H26O6 SGSSJGOWXOYJNC-UHFFFAOYSA-N COC1=C(CC=C(C)C)C2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O2)C(O)=C(O)C=C1 InChI=1S/C24H26O6/c1-12(2)6-8-14-19(26)18-20(27)15-10-11-17(25)21(28)24(15)30-23(18)16(22(14)29-5)9-7-13(3)4/h6-7,10-11,25-26,28H,8-9H2,1-5H3 1,5,6-trihydroxy-3-methoxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 410.46 10787706 CHEMBL2147809 BXGC0004841 Divanillyltetrahydrofuran ferulate C30H32O8 WUMFMXNTYLFVSJ-YRNVUSSQSA-N COC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C=C2)=C1 InChI=1S/C30H32O8/c1-34-27-14-19(4-8-24(27)31)7-11-30(33)38-26-10-6-21(16-29(26)36-3)13-23-18-37-17-22(23)12-20-5-9-25(32)28(15-20)35-2/h4-11,14-16,22-23,31-32H,12-13,17-18H2,1-3H3/b11-7+ 4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 520.57 131751291 BXGC0004842 (1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide C20H24O7 NEJKUCWBWUMARI-IOZUUXKMSA-N C\C=C(/C)C(=O)OC1CC(C)(O)\C=C/C(=O)/C(CO)=C\C2OC(=O)C(=C)C12 InChI=1S/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8- 6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,9H,11aH-cyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate 376.4 131751292 BXGC0004843 cis-Solamin C35H64O5 RBSBTRALZZSVBA-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3 3-{13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5-methyl-2,5-dihydrofuran-2-one 564.88 10099444 BXGC0004844 3,4-Dimethoxy-3,4-desmethylenecubebin C21H24O6 FDXPFHFRXMBVEU-UHFFFAOYSA-N COC1=C(OC)C=C(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)C=C1 InChI=1S/C21H24O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol 372.41 14189058 BXGC0004845 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan C21H24O6 VHLUROMCVXTWNM-UHFFFAOYSA-N COC1=CC=C(CC2COC(O)C2CC2=CC=C3OCOC3=C2)C=C1OC InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3 3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol 372.41 14137606 BXGC0004846 Isopersin C23H40O4 ZAIRPZJGPNIHRZ-NQLNTKRDSA-N CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(CO)OC(C)=O InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3/b8-7-,11-10- (12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl acetate 380.56 44584048 CHEMBL465394 BXGC0004847 Dulxanthone D C19H18O6 JZLXKPGAABLTJE-UHFFFAOYSA-N COC1=C(O)C=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1CC=C(C)C InChI=1S/C19H18O6/c1-9(2)4-5-11-16-15(8-13(22)19(11)24-3)25-14-7-10(20)6-12(21)17(14)18(16)23/h4,6-8,20-22H,5H2,1-3H3 3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 342.34 10405091 50221658 CHEMBL110491 BXGC0004848 N-Hexadecanoylpyrrolidine C20H39NO ULDNZNZTSYZQKK-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)N1CCCC1 InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h2-19H2,1H3 1-(pyrrolidin-1-yl)hexadecan-1-one 309.53 247220 CHEMBL1223443 BXGC0004849 S-2-Propenyl 1-propanesulfinothioate C6H12OS2 HGCYYFWMWRCDLT-UHFFFAOYSA-N CCCS(=O)SCC=C InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3H,1,4-6H2,2H3 3-[(propane-1-sulfinyl)sulfanyl]prop-1-ene 164.29 20209224 BXGC0004850 Di-O-methylcrenatin C15H22O9 RWIINOLFQCPJMH-UHFFFAOYSA-N COC1=CC(CO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3 2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 346.33 13965334 BXGC0004851 Phloroacetophenone 6'-[xylosyl-(1->6)-glucoside] C21H30O13 BAYBVSSLAYYEKP-UHFFFAOYSA-N COC1=CC(OC)=C(C(C)=O)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1 InChI=1S/C21H30O13/c1-8(22)14-11(30-3)4-9(29-2)5-12(14)33-21-19(28)17(26)16(25)13(34-21)7-32-20-18(27)15(24)10(23)6-31-20/h4-5,10,13,15-21,23-28H,6-7H2,1-3H3 1-{2,4-dimethoxy-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]phenyl}ethan-1-one 490.46 131751293 BXGC0004852 S-Methyl 2-propene-1-sulfinothioate C4H8OS2 ZIMQNNOENLFVMT-UHFFFAOYSA-N CSS(=O)CC=C InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3 [(prop-2-ene-1-sulfinyl)sulfanyl]methane 136.24 5319504 CHEMBL255815 BXGC0004853 S-2-Propenyl methanesulfinothioate C4H8OS2 BBZQGJLFMJHRSD-UHFFFAOYSA-N CS(=O)SCC=C InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3H,1,4H2,2H3 3-(methanesulfinylsulfanyl)prop-1-ene 136.24 20216915 BXGC0004854 S-Methyl 1-propenesulfinothioate C4H8OS2 LXYFYPXBSIMFKX-ARJAWSKDSA-N CSS(=O)\C=C/C InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3- {[(1Z)-prop-1-ene-1-sulfinyl]sulfanyl}methane 136.24 131751294 BXGC0004855 S-1-Propenyl methanesulfinothioate C4H8OS2 FCQZRAVPZFRUNA-ARJAWSKDSA-N C\C=C/SS(C)=O InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3- (1Z)-1-(methanesulfinylsulfanyl)prop-1-ene 136.24 14412546 BXGC0004856 S-1-Propenyl 1-propanesulfinothioate C6H12OS2 XLVMWOFYTFNDKM-HYXAFXHYSA-N CCCS(=O)S\C=C/C InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3,5H,4,6H2,1-2H3/b5-3- (1Z)-1-[(propane-1-sulfinyl)sulfanyl]prop-1-ene 164.29 14412548 BXGC0004857 S-Propyl 1-propenesulfinothioate C6H12OS2 PQPRIQKDDOEUMO-XQRVVYSFSA-N CCCSS(=O)\C=C/C InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4- 1-{[(1Z)-prop-1-ene-1-sulfinyl]sulfanyl}propane 164.29 131751295 BXGC0004858 S-2-Propenyl 1-propenesulfinothioate C6H10OS2 MMTFXWIIILIGFN-GQCTYLIASA-N C\C=C\S(=O)SCC=C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4,6H,1,5H2,2H3/b6-4+ 3-{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}prop-1-ene 162.27 58219317 BXGC0004859 R-2-Propenyl 1-propenesulfinothioate C6H10OS2 MMTFXWIIILIGFN-XQRVVYSFSA-N C\C=C/S(=O)SCC=C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4,6H,1,5H2,2H3/b6-4- 3-{[(1Z)-prop-1-ene-1-sulfinyl]sulfanyl}prop-1-ene 162.27 88088040 BXGC0004860 R-1-Propenyl 2-propenesulfinothioate C6H10OS2 UALJWNWDDJRJTL-HYXAFXHYSA-N C\C=C/SS(=O)CC=C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3- (1Z)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene 162.27 10197839 BXGC0004861 Isomurisolenin C35H62O6 YFCCZVVITZJHSQ-SAPNQHFASA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CC\C=C\CCCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h14,17,29-34,37-38H,3-13,15-16,18-27H2,1-2H3/b17-14+ 5-[(7E)-11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undec-7-en-1-yl]-3-(2-oxopropyl)oxolan-2-one 578.86 102121363 BXGC0004862 Methyl 1-methoxy-1H-indole-3-carboxylate C11H11NO3 JAAYVMHPQAMBJS-UHFFFAOYSA-N CON1C=C(C(=O)OC)C2=CC=CC=C12 InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3 methyl 1-methoxy-1H-indole-3-carboxylate 205.21 10465540 CHEMBL318151 BXGC0004863 N-Methyl-1H-indole-3-propanamide C12H14N2O YRFPBFOOZPGAAH-UHFFFAOYSA-N CNC(=O)CCC1=CNC2=C1C=CC=C2 InChI=1S/C12H14N2O/c1-13-12(15)7-6-9-8-14-11-5-3-2-4-10(9)11/h2-5,8,14H,6-7H2,1H3,(H,13,15) 3-(1H-indol-3-yl)-N-methylpropanamide 202.25 7661699 CHEMBL229521 BXGC0004864 3-Methyl-9H-carbazole-9-carboxaldehyde C14H11NO ODQBPNZNDIOBFN-UHFFFAOYSA-N CC1=CC2=C(C=C1)N(C=O)C1=CC=CC=C21 InChI=1S/C14H11NO/c1-10-6-7-14-12(8-10)11-4-2-3-5-13(11)15(14)9-16/h2-9H,1H3 3-methyl-9H-carbazole-9-carbaldehyde 209.24 10058925 BXGC0004865 Ethyl 3-methyl-9H-carbazole-9-carboxylate C16H15NO2 OZYJBMQHTNVEAD-UHFFFAOYSA-N CCOC(=O)N1C2=CC=CC=C2C2=C1C=CC(C)=C2 InChI=1S/C16H15NO2/c1-3-19-16(18)17-14-7-5-4-6-12(14)13-10-11(2)8-9-15(13)17/h4-10H,3H2,1-2H3 ethyl 3-methyl-9H-carbazole-9-carboxylate 253.3 10354902 BXGC0004866 Nb-trans-Feruloylserotonin C20H20N2O4 WGHKJYWENWLOMY-XVNBXDOJSA-N COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=C(O)C=C3)=CC=C1O InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+ (2E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 352.38 5969616 50296246 CHEMBL564482 BXGC0004867 Nb-trans-p-Coumaroylserotonin glucoside C25H28N2O8 LPGWQGDUKIPAME-FPYGCLRLSA-N OCC1OC(OC2=CC3=C(NC=C3CCNC(=O)\C=C\C3=CC=C(O)C=C3)C=C2)C(O)C(O)C1O InChI=1S/C25H28N2O8/c28-13-20-22(31)23(32)24(33)25(35-20)34-17-6-7-19-18(11-17)15(12-27-19)9-10-26-21(30)8-3-14-1-4-16(29)5-2-14/h1-8,11-12,20,22-25,27-29,31-33H,9-10,13H2,(H,26,30)/b8-3+ (2E)-3-(4-hydroxyphenyl)-N-[2-(5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)ethyl]prop-2-enamide 484.5 131751296 BXGC0004868 Nb-trans-Feruloylserotonin glucoside C26H30N2O9 RZBNXMNICVMBNE-XVNBXDOJSA-N COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C=C3)=CC=C1O InChI=1S/C26H30N2O9/c1-35-20-10-14(2-6-19(20)30)3-7-22(31)27-9-8-15-12-28-18-5-4-16(11-17(15)18)36-26-25(34)24(33)23(32)21(13-29)37-26/h2-7,10-12,21,23-26,28-30,32-34H,8-9,13H2,1H3,(H,27,31)/b7-3+ (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)ethyl]prop-2-enamide 514.52 131751297 BXGC0004869 Leucodelphinidin 3-[galactosyl-(1->4)-glucoside] C27H34O18 QDZRWBGIKIHOHH-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3C(O)C(OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)OC2CO)C(O)C(O)C1O InChI=1S/C27H34O18/c28-5-13-17(35)18(36)20(38)26(42-13)44-24-14(6-29)43-27(21(39)19(24)37)45-25-15-9(31)3-8(30)4-12(15)41-23(22(25)40)7-1-10(32)16(34)11(33)2-7/h1-4,13-14,17-40H,5-6H2 4-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 646.55 131751298 BXGC0004870 N2-Oxalylarginine C8H14N4O5 INOVTBRJCBIPOS-UHFFFAOYSA-N NC(=N)NCCCC(NC(=O)C(O)=O)C(O)=O InChI=1S/C8H14N4O5/c9-8(10)11-3-1-2-4(6(14)15)12-5(13)7(16)17/h4H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H4,9,10,11) 5-carbamimidamido-2-(carboxyformamido)pentanoic acid 246.22 86250758 BXGC0004871 N2-Succinoylarginine C10H18N4O5 UMOXFSXIFQOWTD-UHFFFAOYSA-N NC(=N)NCCCC(N=C(O)CCC(O)=O)C(O)=O InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13) 5-carbamimidamido-2-[(3-carboxy-1-hydroxypropylidene)amino]pentanoic acid 274.27 463 BXGC0004872 N2-(3-Hydroxysuccinoyl)arginine C10H18N4O6 RPIGYIHDWMPXDY-UHFFFAOYSA-N NC(=N)NCCCC(NC(=O)CC(O)C(O)=O)C(O)=O InChI=1S/C10H18N4O6/c11-10(12)13-3-1-2-5(8(17)18)14-7(16)4-6(15)9(19)20/h5-6,15H,1-4H2,(H,14,16)(H,17,18)(H,19,20)(H4,11,12,13) 5-carbamimidamido-2-(3-carboxy-3-hydroxypropanamido)pentanoic acid 290.27 86250757 BXGC0004873 N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine C12H20N4O8 VFYGIOOMURRJLU-UHFFFAOYSA-N COC(=O)C(O)(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(O)=O InChI=1S/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15) 5-carbamimidamido-2-[3-carboxy-2-hydroxy-2-(methoxycarbonyl)propanamido]pentanoic acid 348.31 131751299 BXGC0004874 Sphalleroside A C16H22O8 PCHIAQZAMZOONE-UHFFFAOYSA-N COC1=C(O)C=C(CC=C)C=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H22O8/c1-3-4-8-5-9(18)15(22-2)10(6-8)23-16-14(21)13(20)12(19)11(7-17)24-16/h3,5-6,11-14,16-21H,1,4,7H2,2H3 2-[3-hydroxy-2-methoxy-5-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 342.34 131751300 BXGC0004875 Osmaronin C11H17NO6 DAVUWBZDLSJMFA-QHHAFSJGSA-N C\C(COC1OC(CO)C(O)C(O)C1O)=C/C#N InChI=1S/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2+ (2E)-3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enenitrile 259.26 14559842 BXGC0004876 Eremopetasitenin C1 C21H30O6 BMPRGPGLZWJNOP-YRNVUSSQSA-N COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2 InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7+ 6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 378.46 131751301 BXGC0004877 Eremopetasitenin C2 C25H34O7S WAJCGTCCWFRXDF-ITPIBKHASA-N COC12CC3CCC(OC(=O)\C=C\SC)C(C)C3(C)C(OC(=O)C(\C)=C\C)C1=C(C)C(=O)O2 InChI=1S/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11+,14-8+ 9a-methoxy-3,4a,5-trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 478.6 131751302 BXGC0004878 Eremopetasitenin C3 C21H30O6S AKVFHSQBKRFJIZ-MDZDMXLPSA-N COC1C2=C(C)C(=O)OC2(CC2CCC(OC(=O)\C=C\SC)C(C)C12C)OC InChI=1S/C21H30O6S/c1-12-17-18(24-4)20(3)13(2)15(26-16(22)9-10-28-6)8-7-14(20)11-21(17,25-5)27-19(12)23/h9-10,13-15,18H,7-8,11H2,1-6H3/b10-9+ 4,9a-dimethoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-yl (2E)-3-(methylsulfanyl)prop-2-enoate 410.52 131751303 BXGC0004879 Eremopetasitenin D1 C21H30O6 BMPRGPGLZWJNOP-XFFZJAGNSA-N COC12CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C/C)C1=C(C)C(=O)O2 InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7- 6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate 378.46 131751304 BXGC0004880 Eremopetasitenin D2 C25H34O7S WAJCGTCCWFRXDF-LVIRMKODSA-N COC12CC3CCC(OC(=O)\C=C\SC)C(C)C3(C)C(OC(=O)C(\C)=C/C)C1=C(C)C(=O)O2 InChI=1S/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11+,14-8- 9a-methoxy-3,4a,5-trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate 478.6 131751305 BXGC0004881 Ciceritol C19H34O16 ATDWJHOSZLOQDJ-LMKXGGCJSA-N CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1 (1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol 518.46 10142653 BXGC0004882 Kaempferol 3-(2'',4''-di-(Z)-p-coumaroylrhamnoside) C39H32O14 KMOHJUXDKSMQOG-KGMKFKQSSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6+,17-7+ 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 724.66 131751306 BXGC0004883 Jujuboside A1 C58H94O26 KVKRFLVYJLIZFD-UHFFFAOYSA-N CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)2 2-[(4-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?. 1207.35 53399223 BXGC0004884 Jujuboside C C59H96O27 GZXHBOYNBUVMSN-UHFFFAOYSA-N CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C59H96O27/c1-23(2)15-25-16-57(8,74)48-26-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-56(32,7)58(26)21-59(48,86-25)77-22-58)82-52-47(85-50-43(72)38(67)34(63)24(3)78-50)45(27(62)19-75-52)83-53-46(84-51-44(73)40(69)36(65)29(18-61)80-51)41(70)37(66)30(8 2-({4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1. 1237.38 73110002 BXGC0004885 Acetyljujuboside B C54H86O22 JCNHTOHJIDUGID-UHFFFAOYSA-N CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC(C)=O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48) {3,4-dihydroxy-6-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?.01?,2?]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl 1087.25 73093046 BXGC0004886 Porrigenin A C27H44O5 FYRLHXNMINIDCB-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15',16',19'-triol 448.64 12312669 BXGC0004887 5-Ethoxysorgoleone 358 C23H32O4 TZHMUUDTNYTFMW-AVQMFFATSA-N CCOC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O InChI=1S/C23H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(23(19)26)27-4-2/h3,6-7,9-10,18,25H,1,4-5,8,11-17H2,2H3/b7-6+,10-9+ 5-ethoxy-2-hydroxy-3-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione 372.5 101949527 BXGC0004888 7-Hydroxy-3,3',4',5,6,8-hexamethoxyflavone C21H22O9 LIHVLVGTXLTMAQ-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-19(27-4)14(22)13-17(26-3)20(28-5)15(23)21(29-6)18(13)30-16/h7-9,23H,1-6H3 2-(3,4-dimethoxyphenyl)-7-hydroxy-3,5,6,8-tetramethoxy-4H-chromen-4-one 418.39 9844898 BXGC0004889 Kaempferol 3-sophoroside 7-cellobioside C39H50O26 ARCGCLWCGQKSSN-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3=CC(O)=C4C(=O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)OC2CO)C(O)C(O)C1O InChI=1S/C39H50O26/c40-7-16-21(46)25(50)29(54)37(59-16)63-33-19(10-43)62-36(31(56)28(33)53)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)34(24(20)49)64-39-35(27(52)23(48)18(9-42)61-39)65-38-30(55)26(51)22(47)17(8-41)60-38/h1-6,16-19,21-23,25-31,33,35 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 934.8 74978112 BXGC0004890 Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside C48H56O29 CZBTUCJIUINASC-KRXBUXKQSA-N OCC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5OC(=O)\C=C\C5=CC(O)=C(O)C=C5)C4=O)=C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54) 2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 1096.94 131751307 BXGC0004891 Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside C49H58O29 KFEVJAZSURUKLX-YCRREMRBSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1 InChI=1S/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)2 2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 1110.97 131751308 BXGC0004892 Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside C50H60O30 XDAUDAFKKQNYME-FPYGCLRLSA-N COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O InChI=1S/C50H60O30/c1-69-23-9-17(10-24(70-2)31(23)58)3-8-29(57)77-45-37(64)33(60)26(14-52)74-49(45)80-46-38(65)34(61)27(15-53)75-50(46)79-44-35(62)30-21(56)11-20(12-22(30)72-42(44)18-4-6-19(55)7-5-18)71-47-41(68)39(66)43(28(16-54)76-47)78-48-40(67)36(63)3 2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 1140.99 131751309 BXGC0004893 Octacosyl triacontanoate C58H116O2 QYVJNQWOLBGEOX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C58H116O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58(59)60-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-57H2,1-2H3 octacosyl triacontanoate 845.54 129837278 BXGC0004894 Methyl 15-cyanopentadecanoate C17H31NO2 NWDLYWNGKGFCQE-UHFFFAOYSA-N COC(=O)CCCCCCCCCCCCCCC#N InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3 methyl 15-cyanopentadecanoate 281.43 85756565 BXGC0004895 (??)-(E)-3-Methyl-4-decen-1-yl acetate C13H24O2 NSCSPGLXFSPKCQ-CMDGGOBGSA-N CCCCC\C=C\C(C)CCOC(C)=O InChI=1S/C13H24O2/c1-4-5-6-7-8-9-12(2)10-11-15-13(3)14/h8-9,12H,4-7,10-11H2,1-3H3/b9-8+ (4E)-3-methyldec-4-en-1-yl acetate 212.33 101416076 BXGC0004896 ent-Epiafzelechin(2a->7,4a->8)epiafzelechin 3-(4-hydroxybenzoic acid) C37H28O12 DQRKXIHYAURKFL-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3OC(=O)C1=CC=C(O)C=C1)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O InChI=1S/C37H28O12/c38-20-7-1-17(2-8-20)33-27(44)15-24-25(42)16-29-31(34(24)46-33)32-30-26(43)13-23(41)14-28(30)48-37(49-29,19-5-11-22(40)12-6-19)35(32)47-36(45)18-3-9-21(39)10-4-18/h1-14,16,27,32-33,35,38-44H,15H2 6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaen-21-yl 4-hydroxybenzoate 664.61 85245874 BXGC0004897 AS 1-1 C38H71NO9 DSCPFMRUDHIMNW-RBIAQBDQSA-N CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC InChI=1S/C38H71NO9/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(41)30(29-47-38-36(45)35(44)34(43)33(28-40)48-38)39-37(46)32(42)27-25-23-21-18-14-12-10-8-6-4-2/h17,19,24,26,30-36,38,40-45H,3-16,18,20-23,25,27-29H2,1-2H3,(H,39,46)/b19-17-,26-24- 2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetradecanamide 685.97 131751310 BXGC0004898 AS 1-2 C39H73NO9 NHVGKAGJOWJYCD-VFRXEOFNSA-N CCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/b19-18-,27-25- 2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]pentadecanamide 700 131751311 BXGC0004899 Methyl 3-epi-4,5-didehydrojasmonate C13H18O3 RRZQRPDFHNQSJD-NRFYAWERSA-N CC\C=C/C[C@@H]1[C@H](CC(=O)OC)C=CC1=O InChI=1S/C13H18O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3/b5-4-/t10-,11+/m0/s1 methyl 2-[(1R,5R)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]acetate 222.28 101417752 BXGC0004900 (R)-1-O-[b-D-Apiofuranosyl-(1->2)-b-D-glucopyranoside]-1,3-octanediol C21H40O9 WKMBZTIVAJAWBA-UHFFFAOYSA-N CCCCCC(O)CCOC1OC(CO)C(C)C(O)C1OC1OCC(C)(CO)C1O InChI=1S/C21H40O9/c1-4-5-6-7-14(24)8-9-27-19-17(16(25)13(2)15(10-22)29-19)30-20-18(26)21(3,11-23)12-28-20/h13-20,22-26H,4-12H2,1-3H3 3-{[3-hydroxy-4-(hydroxymethyl)-4-methyloxolan-2-yl]oxy}-6-(hydroxymethyl)-2-[(3-hydroxyoctyl)oxy]-5-methyloxan-4-ol 436.54 131751312 BXGC0004901 (R)-1-O-[b-D-Glucopyranosyl-(1->6)-b-D-glucopyranoside]-1,3-octanediol C20H38O12 ODOJEOFQPWTDSS-UHFFFAOYSA-N CCCCCC(O)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H38O12/c1-2-3-4-5-10(22)6-7-29-19-17(27)16(26)14(24)12(32-19)9-30-20-18(28)15(25)13(23)11(8-21)31-20/h10-28H,2-9H2,1H3 2-[(3-hydroxyoctyl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 470.51 131751313 BXGC0004902 4-Hydroxybenzyl isothiocyanate rhamnoside C14H17NO5S QAZIHHJTZPNRCM-UHFFFAOYSA-N CC1OC(OC2=CC=C(CN=C=S)C=C2)C(O)C(O)C1O InChI=1S/C14H17NO5S/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-15-7-21/h2-5,8,11-14,16-18H,6H2,1H3 2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxane-3,4,5-triol 311.35 14865502 BXGC0004903 4-Hydroxybenzyl isothiocyanate 4''-acetylrhamnoside C16H19NO6S WVUZLAMBBZISKM-UHFFFAOYSA-N CC1OC(OC2=CC=C(CN=C=S)C=C2)C(O)C(O)C1OC(C)=O InChI=1S/C16H19NO6S/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3 4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl acetate 353.39 22718840 BXGC0004904 Mandelonitrile rutinoside C20H27NO10 QSPJUYWAUZTHLP-UHFFFAOYSA-N CC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3 2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetonitrile 441.43 131751315 BXGC0004905 N-trans-p-Coumaroyloctopamine C17H17NO4 VATOSFCFMOPAHX-XCVCLJGOSA-N OC(CNC(=O)\C=C\C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3+ (2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide 299.32 23874492 BXGC0004906 N-trans-Feruloyloctopamine C18H19NO5 VJSCHQMOTSXAKB-YCRREMRBSA-N COC1=CC(\C=C\C(=O)NCC(O)C2=CC=C(O)C=C2)=CC=C1O InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ (2E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 329.35 24096391 CHEMBL3793646 BXGC0004907 p-Hydroxyphenethyl trans-ferulate C18H18O5 JMSFLLZUCIXALN-WEVVVXLNSA-N COC1=C(O)C=CC(\C=C\C(=O)OCCC2=CC=C(O)C=C2)=C1 InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+ 2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 314.33 637308 50259746 CHEMBL481245 BXGC0004908 Niazirin C14H17NO5 OBJREHLZEIEGDU-UHFFFAOYSA-N CC1OC(OC2=CC=C(CC#N)C=C2)C(O)C(O)C1O InChI=1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3 2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}acetonitrile 279.29 14865499 BXGC0004909 Niazirinin C16H19NO6 QSGQMXJNFWYWMM-UHFFFAOYSA-N CC1OC(OC2=CC=C(CC#N)C=C2)C(O)C(O)C1OC(C)=O InChI=1S/C16H19NO6/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-8-17/h3-6,9,13-16,19-20H,7H2,1-2H3 6-[4-(cyanomethyl)phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate 321.33 85139886 BXGC0004910 4-Hydroxyphenylacetonitrile triacetylrhamnoside C20H23NO8 CRZLVGUYFBECND-UHFFFAOYSA-N CC1OC(OC2=CC=C(CC#N)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C20H23NO8/c1-11-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(25-11)29-16-7-5-15(6-8-16)9-10-21/h5-8,11,17-20H,9H2,1-4H3 4,5-bis(acetyloxy)-2-[4-(cyanomethyl)phenoxy]-6-methyloxan-3-yl acetate 405.4 131751316 BXGC0004911 Isofucosterol 3-O-[6-O-Hexadecanoyl-b-D-glucopyranoside] C51H88O7 MDOIIJYPVORHPW-ILPJYELKSA-N CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CC\C(=C/C)C(C)C)C(O)C(O)C1O InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h9,25,35-36,39-44,46-49,53-55H,8,10-24,26-34H2,1-7H3/b37 [6-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate 813.24 131751317 BXGC0004912 Isofucosterol 3-O-[6-O-Octadecanoyl-b-D-glucopyranoside] C53H92O7 HPKBXXRAYSTIAI-DNSYQMBRSA-N CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CC\C(=C/C)C(C)C)C(O)C(O)C1O InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h9,27,37-38,41-46,48-51,55-57H,8,10-26,28-36H2,1-7 [6-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate 841.29 131751318 BXGC0004913 Isofucosterol 3-O-[6-O-(9-Octadecenoyl)-b-D-glucopyranoside] C53H90O7 YEAUSGDLYXRRSE-LMNLQXKHSA-N CCCCCCCC\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CC\C(=C/C)C(C)C)C(O)C(O)C1O InChI=1S/C53H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h9,16-17,27,37-38,41-46,48-51,55-57H,8,10-15,18-26 [6-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (9E)-octadec-9-enoate 839.28 131751319 BXGC0004914 Quinquenoside I C52H86O19 BTRPYCUFCMLYGV-ZRDIBKRKSA-N C\C=C\C(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CC(O)C3C(CCC43C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(O)C1O InChI=1S/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13, {6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2 1015.23 131751320 BXGC0004915 Quinquenoside II C62H104O24 KRCPFRPUBYFDPP-SAPNQHFASA-N CCCCC\C=C\C(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CC(O)C3C(CCC43C)C(C)(CCC=C(C)C)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2(C)C)C(O)C(O)C1O InChI=1S/C62H104O24/c1-10-11-12-13-14-17-40(66)78-28-35-44(69)47(72)51(76)55(82-35)85-53-49(74)43(68)34(27-64)81-57(53)84-39-20-22-59(6)37(58(39,4)5)19-24-60(7)38(59)25-32(65)41-31(18-23-61(41,60)8)62(9,21-15-16-30(2)3)86-56-52(77)48(73)45(70)36(83-56)29- {6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3- 1233.47 131751321 BXGC0004916 Quinquenoside III C50H84O19 PXHNTRFQGHWVGX-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52, (3,4-dihydroxy-6-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl ac 989.19 85212395 BXGC0004917 Quinquenoside V C60H102O28 VDBDEBBSMOPOQM-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-54-47(77)42(72)39(69)31(84-54)23-79-51-48(78)44(74)49(30(22-64)83-51)86-52-45(75)40(70)36(66)27(19-61)80-52)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-55-50(43(73)38(68)29(21- 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4-dihydroxy-6-(hydroxymethyl) 1271.44 85166488 BXGC0004918 Balanitesin C60H98O29 HPAZMTUJBDFPDN-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OCC(O)C(O)C1OC1OCC(OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OCC(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C60H98O29/c1-22(18-77-52-47(74)44(71)41(68)34(17-61)84-52)9-14-60(76)23(2)36-33(89-60)16-30-28-8-7-26-15-27(10-12-58(26,5)29(28)11-13-59(30,36)6)83-55-49(40(67)32(63)20-79-55)88-56-50(86-53-46(73)39(66)31(62)19-78-53)42(69)35(21-80-56)85-57-51(45 2-{[2-({6-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en-16-yl]oxy}oxan-3-yl)oxy]-4-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3- 1283.4 131751322 BXGC0004919 Gibberellin A113 C20H26O5 ZCRLGANQNRMURE-UHFFFAOYSA-N CC12CCCC3(COC1=O)C1CC(O)C4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C20H26O5/c1-10-7-20-8-11(10)12(21)6-13(20)19-5-3-4-18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23) 4-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylic acid 346.42 131751323 BXGC0004920 Gibberellin Ga115 C20H26O6 ABTNJGAZZKYLLD-UHFFFAOYSA-N CC1(CCCC2(C=O)C3CC(O)C4CC3(CC4=C)C(C12)C(O)=O)C(O)=O InChI=1S/C20H26O6/c1-10-7-20-8-11(10)12(22)6-13(20)19(9-21)5-3-4-18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26) 8-formyl-11-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 362.42 131751324 BXGC0004921 Corchorusoside B C35H54O13 HNHIWJNROSKAOI-UHFFFAOYSA-N CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2C(O)CC2(C)C(CCC32O)C2=CC(=O)OC2)C1 InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-27(33)23(38)13-34(3)20(7-9-35(21,34)43)17-10-25(39)44-15-17/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3 4-{11,17-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 682.8 85091334 BXGC0004922 Corchorusoside A C35H54O14 AYNLZHBTPQZZSO-UHFFFAOYSA-N CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C3C(O)CC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 InChI=1S/C35H54O14/c1-16-30(49-31-29(42)28(41)27(40)23(14-36)48-31)21(37)11-25(46-16)47-18-4-7-32(2)26-20(5-8-34(32,43)12-18)35(44)9-6-19(17-10-24(39)45-15-17)33(35,3)13-22(26)38/h10,16,18-23,25-31,36-38,40-44H,4-9,11-15H2,1-3H3 4-{7,11,17-trihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 698.79 78200850 BXGC0004923 Dipropyl trisulfide C6H14S3 GAZXPZNJTZIGBO-UHFFFAOYSA-N CCCSSSCCC InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3 dipropyltrisulfane 182.37 22383 CHEMBL3222023 BXGC0004924 Corchorusoside E C41H64O19 FOSGZTYSSLMLOR-UHFFFAOYSA-N CC1OC(CC(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 InChI=1S/C41H64O19/c1-18-34(59-37-33(51)31(49)35(26(15-43)58-37)60-36-32(50)30(48)29(47)25(14-42)57-36)24(45)12-28(55-18)56-20-3-8-39(17-44)22-4-7-38(2)21(19-11-27(46)54-16-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,18,20-26,28-37,42-45,47-53H,3-10,12- 4-{5-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 860.94 3801879 BXGC0004925 Quinquenoside IV C54H90O24 SKOMPTIDEDWVJD-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3=CC(O)C21C InChI=1S/C54H90O24/c1-22(2)10-9-13-53(7,78-48-44(70)40(66)37(63)28(75-48)21-71-46-42(68)38(64)34(60)25(18-55)72-46)23-11-15-52(6)33(23)24(58)16-30-51(5)14-12-32(50(3,4)29(51)17-31(59)54(30,52)8)76-49-45(41(67)36(62)27(20-57)74-49)77-47-43(69)39(65)35(61)2 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydr 1123.28 85255130 BXGC0004926 (-)-Matairesinol 4'-[apiosyl-(1->2)-glucoside] C31H40O15 DGVRVIYWXWHLAT-UHFFFAOYSA-N COC1=C(O)C=CC(CC2C(CC3=CC(OC)=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3)COC2=O)=C1 InChI=1S/C31H40O15/c1-40-21-9-16(3-5-19(21)34)8-18-17(12-42-28(18)38)7-15-4-6-20(22(10-15)41-2)44-29-26(25(36)24(35)23(11-32)45-29)46-30-27(37)31(39,13-33)14-43-30/h3-6,9-10,17-18,23-27,29-30,32-37,39H,7-8,11-14H2,1-2H3 4-({4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 652.64 85245812 BXGC0004927 22-Angeloyltheasapogenol A C35H56O7 BKBHDJLHSWOMFP-UKWGHVSLSA-N C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9- 3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate 588.81 131751325 BXGC0004928 (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al C35H54O7 IQYIDEWXVLGTDZ-AWQFTUOYSA-N C\C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C35H54O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,18,22-28,37-40H,11-17,19H2,1-8H3/b20-9+ 9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2E)-2-methylbut-2-enoate 586.8 131751326 BXGC0004929 Cassiaside B2 C39H52O25 HFJDWELARBQGBQ-UHFFFAOYSA-N COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1 InChI=1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7 6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one 920.82 85185010 BXGC0004930 7-Acetoxy-6-hydroxylimonin C28H34O10 LFAMVZIOUNWBKU-UHFFFAOYSA-N CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1 InChI=1S/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3 19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,?.02,1?.01?,1?.01?,2?]docosan-12-yl acetate 530.56 131751327 BXGC0004931 22-Angeloylbarringtogenol C C35H56O6 UBLRZFCEDOUFPK-JMIUGGIZSA-N C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10- 3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate 572.82 131751328 BXGC0004932 Lucyoside R C36H58O11 XARTTWLFBGJXMU-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-35(23,6)34(18,5)11-12-36(19,30(44)45)15-24(31)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45) 3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 666.84 73745597 BXGC0004933 Ganoderic acid DM C30H44O4 ZTKZZRIVAYGFSF-VXLYETTFSA-N CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+ (2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5,9-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}hept-2-enoic acid 468.67 131751329 BXGC0004934 Dorsteniol C14H14O5 JWWIYTKCAJCERS-UHFFFAOYSA-N CC(O)(CO)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2 InChI=1S/C14H14O5/c1-14(17,7-15)12-5-9-4-8-2-3-13(16)19-10(8)6-11(9)18-12/h2-4,6,12,15,17H,5,7H2,1H3 2-(1,2-dihydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 262.26 71438319 BXGC0004935 Citronellyl beta-sophoroside C22H40O11 UPVBTYUCCOHEPJ-UHFFFAOYSA-N CC(CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)CCC=C(C)C InChI=1S/C22H40O11/c1-11(2)5-4-6-12(3)7-8-30-22-20(18(28)16(26)14(10-24)32-22)33-21-19(29)17(27)15(25)13(9-23)31-21/h5,12-29H,4,6-10H2,1-3H3 2-({2-[(3,7-dimethyloct-6-en-1-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 480.55 131751330 BXGC0004936 3-Benzoyloxy-6-oxo-12-ursen-28-oic acid C37H50O5 WTRSURIFLHBSLZ-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5C(=O)CC34C)C2C1C)C(O)=O InChI=1S/C37H50O5/c1-22-15-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)13-14-27-34(5)17-16-28(42-31(39)24-11-9-8-10-12-24)33(3,4)30(34)26(38)21-36(27,35)7/h8-13,22-23,27-30H,14-21H2,1-7H3,(H,40,41) 10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 574.79 131751331 BXGC0004937 5-Megastigmen-7-yne-3,9-diol 9-glucoside C19H30O7 NVFMDEVKKYQMLD-UHFFFAOYSA-N CC(OC1OC(CO)C(O)C(O)C1O)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,7-9H2,1-4H3 2-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-yn-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 370.44 85258909 BXGC0004938 5-Megastigmen-7-yne-3,9-diol 3-glucoside C19H30O7 XIRQNNSWPUAAHR-UHFFFAOYSA-N CC(O)C#CC1=C(C)CC(CC1(C)C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,7-9H2,1-4H3 2-{[4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 370.44 85225214 BXGC0004939 AS 1-5 C40H77NO9 FMRHRMJAYYLKAI-BYCLXTJYSA-N CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CCCCCCCCCCCCC InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+ 2-hydroxy-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]hexadecanamide 716.04 131751332 BXGC0004940 4,5-Dihydroniveusin A C20H28O8 SNUZCOSRHAIVKC-YHYXMXQVSA-N C\C=C(\C)C(=O)OC1CC2(C)OC(O)(CC2O)C(CO)CC2OC(=O)C(=C)C12 InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5,12-16,21-22,25H,3,6-9H2,1-2,4H3/b10-5- 1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradecan-9-yl (2Z)-2-methylbut-2-enoate 396.43 131751333 BXGC0004941 5-Chloro-6-methoxy-2(3H)-benzoxazolone C8H6ClNO3 QQQYQWNSMUHSCK-UHFFFAOYSA-N COC1=C(Cl)C=C2NC(=O)OC2=C1 InChI=1S/C8H6ClNO3/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11) 5-chloro-6-methoxy-2,3-dihydro-1,3-benzoxazol-2-one 199.59 15636 BXGC0004942 1,2-bis(4-hydroxy-3-methoxyphenyl)ethylene C16H16O4 KQPXJFAYGYIGRU-ARJAWSKDSA-N COC1=C(O)C=CC(\C=C/C2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3- 4-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxyphenol 272.3 9548762 BXGC0004943 2,3-Dihydro-2,3-dihydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-one C19H14O4 OVOZGVQCKWVCQO-UHFFFAOYSA-N OC1C(O)C2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC=C(O)C=C1 InChI=1S/C19H14O4/c20-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(22)19(23)17(14)21/h1-9,18-20,22-23H 2,3-dihydroxy-4-(4-hydroxyphenyl)-2,3-dihydro-1H-phenalen-1-one 306.31 73121825 BXGC0004944 trans-Chlorogenic acid C16H18O9 CWVRJTMFETXNAD-RQOWECAXSA-N OC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2- 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.31 25210304 BXGC0004945 Muricadienin C35H62O2 ZZXWNKPYSIVFNM-XUWLZAGCSA-N CCCCCCCCCCCC\C=C/CC\C=C/CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,32-33H,3-13,16-17,20-31H2,1-2H3/b15-14-,19-18- 5-methyl-3-[(13Z,17Z)-triaconta-13,17-dien-1-yl]-2,5-dihydrofuran-2-one 514.87 131751334 BXGC0004946 Isohelianol C30H52O PDGUDHUKTNJAMM-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC2(C)C3CCC(C(CCCO)C3(C)CCC12C)=C(C)C InChI=1S/C30H52O/c1-21(2)11-9-12-23(5)25-16-17-30(8)27-15-14-24(22(3)4)26(13-10-20-31)28(27,6)18-19-29(25,30)7/h11,23,25-27,31H,9-10,12-20H2,1-8H3 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol 428.73 73745846 BXGC0004947 2-(Ethylamino)-4,5-dihydroxybenzamide C9H12N2O3 VAWDXOCBSZJIEL-UHFFFAOYSA-N CCNC1=CC(O)=C(O)C=C1C(N)=O InChI=1S/C9H12N2O3/c1-2-11-6-4-8(13)7(12)3-5(6)9(10)14/h3-4,11-13H,2H2,1H3,(H2,10,14) 2-(ethylamino)-4,5-dihydroxybenzamide 196.2 10330295 BXGC0004948 3-(1,1-Dimethylallyl)scopoletin 7-glucoside C21H26O9 USJIZVPRNYRDEY-UHFFFAOYSA-N COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H26O9/c1-5-21(2,3)11-6-10-7-13(27-4)14(8-12(10)28-19(11)26)29-20-18(25)17(24)16(23)15(9-22)30-20/h5-8,15-18,20,22-25H,1,9H2,2-4H3 6-methoxy-3-(2-methylbut-3-en-2-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 422.43 131751335 BXGC0004949 Aquifoliunine EI C43H49NO18 KEGLSEMSUHHFTM-UHFFFAOYSA-N CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C4=CC=CC=C4)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3 18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,2?.03,23.0?,12]pentacosa-7(12),8,10-trien-22-yl benzoate 867.85 73092639 BXGC0004950 Aquifoliunine EII C34H43NO16 SHDBRMQJPSDFRT-UHFFFAOYSA-N CC1C(C)C(=O)OC2C(O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3 [19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,2?.03,23.0?,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate 721.7 74822352 BXGC0004951 1-Methylnaphthalene C11H10 QPUYECUOLPXSFR-UHFFFAOYSA-N CC1=CC=CC2=CC=CC=C12 InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 1-methylnaphthalene 142.2 7002 50159279 CHEMBL383808 BXGC0004952 2-Amino-4-ethoxy-3-hydroxybutanoic acid C6H13NO4 HGJWTABGNGOSDZ-UHFFFAOYSA-N CCOCC(O)C(N)C(O)=O InChI=1S/C6H13NO4/c1-2-11-3-4(8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10) 2-amino-4-ethoxy-3-hydroxybutanoic acid 163.17 86136791 BXGC0004953 (3beta,5alpha,6alpha,7beta,22E,24R)-5,6-Epoxyergosta-8(14),22-diene-3,7-diol C28H44O3 MEIJIKXWOMTKCH-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2=C3C(O)C4OC44CC(O)CCC4(C)C3CCC12C InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3/b8-7+ 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-11-ene-5,10-diol 428.65 131751336 BXGC0004954 Mycotoxin T 2 C16H23NO7 UNNZZQOFLFJJJZ-UHFFFAOYSA-N CCOC(=O)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1 InChI=1S/C16H23NO7/c1-3-22-16(21)17-8-10-4-6-11(7-5-10)24-15-14(20)13(19)12(18)9(2)23-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,21) ethyl N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)carbamate 341.36 131751337 BXGC0004955 N-Phenyl-2-naphthylamine C16H13N KEQFTVQCIQJIQW-UHFFFAOYSA-N N(C1=CC=CC=C1)C1=CC2=CC=CC=C2C=C1 InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H N-phenylnaphthalen-2-amine 219.28 8679 CHEMBL1543632 BXGC0004956 2,4,5,6-Phenanthrenetetrol C14H10O4 JSLUYTKYLIDAEB-UHFFFAOYSA-N OC1=CC(O)=C2C(C=CC3=C2C(O)=C(O)C=C3)=C1 InChI=1S/C14H10O4/c15-9-5-8-2-1-7-3-4-10(16)14(18)13(7)12(8)11(17)6-9/h1-6,15-18H phenanthrene-2,4,5,6-tetrol 242.23 129206075 BXGC0004957 Capillin C12H8O RAZOKRUZEQERLH-UHFFFAOYSA-N CC#CC#CC(=O)C1=CC=CC=C1 InChI=1S/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3 1-phenylhexa-2,4-diyn-1-one 168.19 10321 BXGC0004958 Triacontanal C30H60O CGNVIRPGBUXJES-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3 triacontanal 436.8 3084375 BXGC0004959 (13Z)-Retinol C20H30O FPIPGXGPPPQFEQ-MKOSUFFBSA-N C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ (2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-ol 286.45 9947823 BXGC0004960 3',4',5,7,8-Pentamethoxyflavanone C20H22O7 KDAYBJYBUBBFCG-UHFFFAOYSA-N COC1=CC(OC)=C(OC)C2=C1C(=O)CC(O2)C1=CC(OC)=C(OC)C=C1 InChI=1S/C20H22O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-8,10,14H,9H2,1-5H3 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-3,4-dihydro-2H-1-benzopyran-4-one 374.38 72703226 BXGC0004961 Jasmolone glucoside C17H26O7 NGPYRFLYLKLRDH-SNAWJCMRSA-N CC\C=C\CC1=C(C)C(CC1=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C17H26O7/c1-3-4-5-6-10-9(2)12(7-11(10)19)23-17-16(22)15(21)14(20)13(8-18)24-17/h4-5,12-18,20-22H,3,6-8H2,1-2H3/b5-4+ 3-methyl-2-[(2E)-pent-2-en-1-yl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-en-1-one 342.38 131751338 BXGC0004962 Sedanonic acid C12H18O3 PHVSWPDOXIQPTN-UHFFFAOYSA-N CCCCC(=O)C1CCCC=C1C(O)=O InChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15) 6-pentanoylcyclohex-1-ene-1-carboxylic acid 210.27 12367058 BXGC0004963 Hexyl formate C7H14O2 OUGPMNMLWKSBRI-UHFFFAOYSA-N CCCCCCOC=O InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3 hexyl formate 130.18 61177 CHEMBL2270391 BXGC0004964 3,5,9-Trihydroxyergost-7-en-6-one C28H46O4 WNCDXWLLIJDSNA-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,29,31-32H,7-14,16H2,1-6H3 14-(5,6-dimethylheptan-2-yl)-1,5,7-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 446.66 85276490 BXGC0004965 Rhein C15H8O6 FCDLCPWAQCPTKC-UHFFFAOYSA-N OC(=O)C1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid 284.22 10168 DB13174 RHN 32021 CHEMBL418068 BXGC0004966 Glucorhein C21H18O11 WYKUTTFFZMQCGO-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3=O)C(O)C(O)C1O InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30) 4-hydroxy-9,10-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid 446.36 14345558 BXGC0004967 Isofucosterol 3-O-[6-O-(9,12-Octadecadienoyl)-b-D-glucopyranoside] C53H88O7 UOFFWDCBMQQKOS-FFDOWZJQSA-N CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CC\C(=C/C)C(C)C)C(O)C(O)C1O InChI=1S/C53H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h9,13-14,16-17,27,37-38,41-46,48-51,55-57H,8,10-12 [6-({2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate 837.26 131751342 BXGC0004968 28-Norcyclomusalenone C29H46O UWHKELQKZGZXIE-UHFFFAOYSA-N CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4CC(=O)CCC44CC34CCC12C InChI=1S/C29H46O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-22,24-25H,1,7-18H2,2-6H3 15-(5,6-dimethylhept-6-en-2-yl)-12,16-dimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-one 410.67 131751343 BXGC0004969 1,4,5-Naphthalenetriol C10H8O3 NHEVNUARLCWEED-UHFFFAOYSA-N OC1=CC=CC2=C(O)C=CC(O)=C12 InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,11-13H naphthalene-1,4,5-triol 176.17 3083585 CHEMBL1331245 BXGC0004970 2,6-Dimethoxy-4-phenanthrenol C16H14O3 NTVJURNVFOEVHP-UHFFFAOYSA-N COC1=CC2=C(C=C1)C=CC1=CC(OC)=CC(O)=C21 InChI=1S/C16H14O3/c1-18-12-6-5-10-3-4-11-7-13(19-2)9-15(17)16(11)14(10)8-12/h3-9,17H,1-2H3 2,6-dimethoxyphenanthren-4-ol 254.28 71438453 BXGC0004971 1-(4-Methoxyphenyl)-2-propanone C10H12O2 WFWKNGZODAOLEO-UHFFFAOYSA-N COC1=CC=C(CC(C)=O)C=C1 InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 1-(4-methoxyphenyl)propan-2-one 164.2 31231 CHEMBL473366 BXGC0004972 Lablaboside A C54H86O23 VLPIKCMVDFDYQR-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)=O)C(O)C(O)C1O InChI=1S/C54H86O23/c1-22-30(57)33(60)38(65)44(70-22)75-41-35(62)32(59)26(21-56)72-46(41)76-42-37(64)36(63)40(43(67)68)74-47(42)73-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-24-19-49(2,3)15-17-54(24,18-16-52(23,53)7)48(69)77-45-39(66)34(61)31(58)2 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl) 1103.25 45360303 BXGC0004973 Lablaboside C C60H96O28 BHKRIROTIBILJW-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C60H96O28/c1-23-32(64)36(68)42(74)49(79-23)85-45-38(70)34(66)27(20-61)81-51(45)87-47-41(73)40(72)44(48(76)77)84-53(47)83-31-12-13-56(5)29(57(31,6)22-63)11-14-59(8)30(56)10-9-25-26-19-55(3,4)15-17-60(26,18-16-58(25,59)7)54(78)88-52-46(39(71)35(67) 6-{[8a-({[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[4,5-dihydroxy-6 1265.39 85238554 BXGC0004974 3-Benzoyloxy-11-oxo-12-ursen-28-oic acid C37H50O5 RGCBYGZECVEZKC-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)C6=CC=CC=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O InChI=1S/C37H50O5/c1-22-13-18-37(32(40)41)20-19-35(6)25(29(37)23(22)2)21-26(38)30-34(5)16-15-28(42-31(39)24-11-9-8-10-12-24)33(3,4)27(34)14-17-36(30,35)7/h8-12,21-23,27-30H,13-20H2,1-7H3,(H,40,41) 10-(benzoyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 574.79 131751344 BXGC0004975 3b-Hydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8a-olide C20H28O5 VHVVIDFLXPOQAK-POHAHGRESA-N C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-15,17,21H,7-9H2,1-5H3/b10-6- 6-hydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate 348.43 131751345 BXGC0004976 Epicatechin-(6'->8)-epicatechin C30H26O12 NFKUCWGVXFRSRX-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C(=C(O)C=C2O)C1=C(C=C(O)C(O)=C1)C1OC2=C(CC1O)C(O)=CC(O)=C2 InChI=1S/C30H26O12/c31-12-4-18(33)15-8-25(40)29(41-26(15)5-12)14-7-22(37)21(36)6-13(14)27-23(38)10-19(34)16-9-24(39)28(42-30(16)27)11-1-2-17(32)20(35)3-11/h1-7,10,24-25,28-29,31-40H,8-9H2 8-[4,5-dihydroxy-2-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.52 56941146 BXGC0004977 Yuzu lactone C12H20O2 FZKPUQQWULXMCD-FNORWQNLSA-N O=C1CCCCCCC\C=C\CCO1 InChI=1S/C12H20O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h5,7H,1-4,6,8-11H2/b7-5+ (10E)-1-oxacyclotridec-10-en-2-one 196.29 14539994 BXGC0004978 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside C21H20O11 RYQBZVIMEYASQP-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C1=C(C=C(O)C=C1O)C2=O InChI=1S/C21H20O11/c1-6-2-8-13(16(27)12-9(14(8)25)3-7(23)4-10(12)24)17(28)20(6)32-21-19(30)18(29)15(26)11(5-22)31-21/h2-4,11,15,18-19,21-24,26,28-30H,5H2,1H3 1,6,8-trihydroxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 448.38 131751347 BXGC0004979 Isotheaflavin 3'-gallate C36H28O16 GPLOTACQBREROW-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1 InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47) 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 716.6 15624170 BXGC0004980 Neotheaflavin 3-gallate C36H28O16 KMJPKUVSXFVQGZ-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47) 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 716.6 4657307 BXGC0004981 Kaempferol 7-sophoroside C27H30O16 QIIWNLYXERJKDH-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)23(38)26(41-14)43-25-21(36)18(33)15(8-29)42-27(25)39-11-5-12(31)16-13(6-11)40-24(22(37)19(16)34)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-21,23,25-33,35-38H,7-8H2 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 610.52 73088337 BXGC0004982 2-(4-Methoxyphenyl)naphthalic anhydride C19H12O4 QJNMPLSUKPHYQK-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C2C(=O)OC(=O)C3=CC=CC(C=C1)=C23 InChI=1S/C19H12O4/c1-22-13-8-5-11(6-9-13)14-10-7-12-3-2-4-15-16(12)17(14)19(21)23-18(15)20/h2-10H,1H3 6-(4-methoxyphenyl)-3-oxatricyclo[7.3.1.0?,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione 304.3 101673656 BXGC0004983 Isoorientin 2''-[p-coumaroyl-(->6)-glucoside] C36H36O18 MWRFISCXYNYBKS-FPYGCLRLSA-N OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C36H36O18/c37-12-23-28(44)32(48)35(54-36-33(49)31(47)29(45)24(53-36)13-50-25(43)8-3-14-1-5-16(38)6-2-14)34(52-23)27-20(42)11-22-26(30(27)46)19(41)10-21(51-22)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,42,44-49H,12-13H2/b8-3+ [6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 756.66 131751349 BXGC0004984 Isoorientin 2''-[feruloyl-(->6)-glucoside] C37H38O19 BKAKNBQTKDWIDR-XVNBXDOJSA-N COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(O)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1 InChI=1S/C37H38O19/c1-51-22-8-14(2-5-17(22)40)3-7-26(44)52-13-25-30(46)32(48)34(50)37(55-25)56-36-33(49)29(45)24(12-38)54-35(36)28-20(43)11-23-27(31(28)47)19(42)10-21(53-23)15-4-6-16(39)18(41)9-15/h2-11,24-25,29-30,32-41,43,45-50H,12-13H2,1H3/b7-3+ [6-({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 786.69 131751350 BXGC0004985 Ethyl methyl disulfide C3H8S2 XLTBPTGNNLIKRW-UHFFFAOYSA-N CCSSC InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3 (methyldisulfanyl)ethane 108.23 123388 BXGC0004986 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone C13H22O QJJDNZGPQDGNDX-UHFFFAOYSA-N CC(=O)CCC1=C(C)CCCC1(C)C InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one 194.31 519382 CHEMBL3188345 BXGC0004987 2-Furanmethanethiol C5H6OS ZFFTZDQKIXPDAF-UHFFFAOYSA-N SCC1=CC=CO1 InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2 furan-2-ylmethanethiol 114.17 7363 CHEMBL3560314 BXGC0004988 2-(Methylthiomethyl)furan C6H8OS SKSFHXVDHVKIBN-UHFFFAOYSA-N CSCC1=CC=CO1 InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3 2-[(methylsulfanyl)methyl]furan 128.19 518937 BXGC0004989 1-(2-Furanyl)-2-propanone C7H8O2 IQOJTGSBENZIOL-UHFFFAOYSA-N CC(=O)CC1=CC=CO1 InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3 1-(furan-2-yl)propan-2-one 124.14 228583 BXGC0004990 3-(2-Furanyl)-2-propenal C7H6O2 VZIRCHXYMBFNFD-IWQZZHSRSA-N O=C\C=C/C1=CC=CO1 InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1- (2Z)-3-(furan-2-yl)prop-2-enal 122.12 1715056 BXGC0004991 Ethyl 2-furanyl diketone C8H8O3 IWMXBRWYPMCNQM-UHFFFAOYSA-N CCC(=O)C(=O)C1=CC=CO1 InChI=1S/C8H8O3/c1-2-6(9)8(10)7-4-3-5-11-7/h3-5H,2H2,1H3 1-(furan-2-yl)butane-1,2-dione 152.15 19776197 BXGC0004992 alpha-Furyl methyl diketone C7H6O3 JXZJRYDTSDCGLO-UHFFFAOYSA-N CC(=O)C(=O)C1=CC=CO1 InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3 1-(furan-2-yl)propane-1,2-dione 138.12 74038 BXGC0004993 Ethyl 2-furanpropionate C9H12O3 OWIWZQQFSTZZIG-UHFFFAOYSA-N CCOC(=O)CCC1=CC=CO1 InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3 ethyl 3-(furan-2-yl)propanoate 168.19 61450 BXGC0004994 Kahweofuran C7H8OS WQOKVCDOEDFSAJ-UHFFFAOYSA-N CC1=C2SCCC2=CO1 InChI=1S/C7H8OS/c1-5-7-6(4-8-5)2-3-9-7/h4H,2-3H2,1H3 6-methyl-2H,3H-thieno[2,3-c]furan 140.2 526931 BXGC0004995 (R)-3-Hydroxyoctanoic acid C8H16O3 NDPLAKGOSZHTPH-SSDOTTSWSA-N [H][C@@](O)(CCCCC)CC(O)=O InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1 (3R)-3-hydroxyoctanoic acid 160.21 5312861 BXGC0004996 3-Furanmethanol glucoside C11H16O7 SPFOGLIFWSAONR-UHFFFAOYSA-N OCC1OC(OCC2=COC=C2)C(O)C(O)C1O InChI=1S/C11H16O7/c12-3-7-8(13)9(14)10(15)11(18-7)17-5-6-1-2-16-4-6/h1-2,4,7-15H,3,5H2 2-(furan-3-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 260.24 78302646 BXGC0004997 1-Phenyl-1,3-eicosanedione C26H42O2 LRQGFQDEQPZDQC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C26H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21H,2-15,19,22-23H2,1H3 1-phenylicosane-1,3-dione 386.61 94050 BXGC0004998 Benzofuran C8H6O IANQTJSKSUMEQM-UHFFFAOYSA-N O1C=CC2=C1C=CC=C2 InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H 1-benzofuran 118.13 9223 DB04179 BZF CHEMBL363614 BXGC0004999 Benzothiazole C7H5NS IOJUPLGTWVMSFF-UHFFFAOYSA-N S1C=NC2=CC=CC=C12 InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H 1,3-benzothiazole 135.19 7222 50444460 CHEMBL510309 BXGC0005000 2-Benzoxazolone C7H5NO2 ASSKVPFEZFQQNQ-UHFFFAOYSA-N O=C1NC2=CC=CC=C2O1 InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9) 2,3-dihydro-1,3-benzoxazol-2-one 135.12 6043 50168000 CHEMBL280323 BXGC0005001 Tuberoside C (Ullucus tuberosus) C53H84O24 BLVIPBBMPJFHFA-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C53H84O24/c1-48(2)13-15-53(47(69)77-45-37(65)34(62)32(60)26(19-55)72-45)16-14-51(5)22(23(53)17-48)7-8-28-49(3)11-10-29(50(4,21-56)27(49)9-12-52(28,51)6)73-46-40(75-43-35(63)30(58)24(57)20-70-43)38(66)39(41(76-46)42(67)68)74-44-36(64)33(61)31(59)2 4-hydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ox 1105.22 85194512 BXGC0005002 2-Methoxy-3-(1-methylpropyl)pyrazine C9H14N2O QMQDJVIJVPEQHE-UHFFFAOYSA-N CCC(C)C1=C(OC)N=CC=N1 InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3 2-(butan-2-yl)-3-methoxypyrazine 166.22 520098 CHEMBL94514 BXGC0005003 3-Butylpyridine C9H13N QSNMFWFDOFQASV-UHFFFAOYSA-N CCCCC1=CN=CC=C1 InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3 3-butylpyridine 135.21 10874 BXGC0005004 4-Chloro-1H-indole-3-acetic acid C10H8ClNO2 WNCFBCKZRJDRKZ-UHFFFAOYSA-N OC(=O)CC1=CNC2=C1C(Cl)=CC=C2 InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14) 2-(4-chloro-1H-indol-3-yl)acetic acid 209.63 100413 CHEMBL309993 BXGC0005005 Methyl 4-chloro-1H-indole-3-acetate C11H10ClNO2 SYPGJEURLIGNPE-UHFFFAOYSA-N COC(=O)CC1=CNC2=CC=CC(Cl)=C12 InChI=1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3 methyl 2-(4-chloro-1H-indol-3-yl)acetate 223.66 161268 BXGC0005006 Chromone C9H6O2 OTAFHZMPRISVEM-UHFFFAOYSA-N O=C1C=COC2=CC=CC=C12 InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H 4H-chromen-4-one 146.14 10286 24783 CHEMBL13311 BXGC0005007 Agavoside F C68H110O35 JNWOJVVOILIUQX-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C68H110O35/c1-22-10-13-68(89-20-22)23(2)38-33(103-68)15-31-29-9-8-27-14-28(11-12-66(27,6)30(29)16-37(73)67(31,38)7)93-62-50(85)45(80)54(35(18-70)95-62)98-63-51(86)46(81)55(36(19-71)96-63)99-65-58(102-59-47(82)41(76)32(72)21-88-59)56(42(77)34(17-6 16'-({5-[(3,4-dihydroxy-5-{[5-hydroxy-4-({4-hydroxy-6-methyl-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)o 1487.58 85112556 BXGC0005008 Momorcharaside B C36H62O10 BQQVUJRUVFZIJJ-UHFFFAOYSA-N CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C InChI=1S/C36H62O10/c1-18(25(38)28(41)30(43)33(4,5)44)19-13-14-36(8)23-11-9-20-21(34(23,6)15-16-35(19,36)7)10-12-24(32(20,2)3)46-31-29(42)27(40)26(39)22(17-37)45-31/h9,18-19,21-31,37-44H,10-17H2,1-8H3 2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)heptane-2,3,4,5-tetrol 654.87 73744218 BXGC0005009 Momorcharaside A C42H72O15 WBYJYPOPDKQBQJ-UHFFFAOYSA-N CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3 2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)heptane-2,3,4,5-tetrol 817.01 73744219 BXGC0005010 Coumarin-4-carboxylic acid C10H6O4 DORZTUIRBJRLFD-UHFFFAOYSA-N OC(=O)C1=CC(=O)OC2=CC=CC=C12 InChI=1S/C10H6O4/c11-9-5-7(10(12)13)6-3-1-2-4-8(6)14-9/h1-5H,(H,12,13) 2-oxo-2H-chromene-4-carboxylic acid 190.15 605378 BXGC0005011 1-Phenyl-2,4-pentadiyn-1-one C11H6O ZKQQJUBGJLUJNT-UHFFFAOYSA-N O=C(C#CC#C)C1=CC=CC=C1 InChI=1S/C11H6O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h1,4-8H 1-phenylpenta-2,4-diyn-1-one 154.16 592950 BXGC0005012 3,5-Diethyl-2-methylpyrazine C9H14N2 MRWLZECVHMHMGI-UHFFFAOYSA-N CCC1=NC(CC)=C(C)N=C1 InChI=1S/C9H14N2/c1-4-8-6-10-7(3)9(5-2)11-8/h6H,4-5H2,1-3H3 3,5-diethyl-2-methylpyrazine 150.22 28906 BXGC0005013 Di-2-furanylmethane C9H8O2 YHGNXEIQSHICNK-UHFFFAOYSA-N C(C1=CC=CO1)C1=CC=CO1 InChI=1S/C9H8O2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6H,7H2 2-(furan-2-ylmethyl)furan 148.16 70972 BXGC0005014 5-Phenyl-1,3-pentadiyne C11H8 ZZGANZXITREHOP-UHFFFAOYSA-N C#CC#CCC1=CC=CC=C1 InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2 penta-2,4-diyn-1-ylbenzene 140.18 587245 BXGC0005015 9-Oxoasimicinone C37H64O8 RAOZBXBUMCJFNW-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCC(=O)CCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C37H64O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28,30-36,40-41H,3-26H2,1-2H3 5-(11-hydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-5-oxoundecyl)-3-(2-oxopropyl)oxolan-2-one 636.9 85143314 BXGC0005016 5,7-Dihydroxy-4H-1-benzopyran-4-one C9H6O4 NYCXYKOXLNBYID-UHFFFAOYSA-N OC1=CC(O)=C2C(=O)C=COC2=C1 InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H 5,7-dihydroxy-4H-chromen-4-one 178.14 5281343 B7S 50115096 CHEMBL3604316 BXGC0005017 4,7-Dihydroxy-2H-1-benzopyran-2-one C9H6O4 CYSRKZFPSNZSCS-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(O)=CC(=O)O2 InChI=1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H 4,7-dihydroxy-2H-chromen-2-one 178.14 54679630 CHEMBL32810 BXGC0005018 5,7-Dimethoxycoumarin C11H10O4 NXJCRELRQHZBQA-UHFFFAOYSA-N COC1=CC(OC)=C2C=CC(=O)OC2=C1 InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3 5,7-dimethoxy-2H-chromen-2-one 206.19 2775 93217 CHEMBL481049 BXGC0005019 5-Prenyloxy-7-methoxycoumarin C15H16O4 HSJZJYCOXHKDBJ-UHFFFAOYSA-N COC1=CC(OCC=C(C)C)=C2C=CC(=O)OC2=C1 InChI=1S/C15H16O4/c1-10(2)6-7-18-13-8-11(17-3)9-14-12(13)4-5-15(16)19-14/h4-6,8-9H,7H2,1-3H3 7-methoxy-5-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one 260.29 15108314 50292576 CHEMBL513279 BXGC0005020 5-Geranyloxy-7-methoxycoumarin C20H24O4 WXUOSNJWDJOHGW-XNTDXEJSSA-N COC1=CC(OC\C=C(/C)CCC=C(C)C)=C2C=CC(=O)OC2=C1 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+ 5-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7-methoxy-2H-chromen-2-one 328.4 6441377 CHEMBL4176013 BXGC0005021 5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin C20H24O5 KQPVSSJMHATTGK-NTEUORMPSA-N COC1=CC(OC\C=C(/C)CCC(O)C(C)=C)=C2C=CC(=O)OC2=C1 InChI=1S/C20H24O5/c1-13(2)17(21)7-5-14(3)9-10-24-18-11-15(23-4)12-19-16(18)6-8-20(22)25-19/h6,8-9,11-12,17,21H,1,5,7,10H2,2-4H3/b14-9+ 5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxy-2H-chromen-2-one 344.4 131751351 BXGC0005022 2-O-p-Coumaroyltartronic acid C12H10O7 RWROLZXFRYSDLG-ZZXKWVIFSA-N OC(=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O InChI=1S/C12H10O7/c13-8-4-1-7(2-5-8)3-6-9(14)19-10(11(15)16)12(17)18/h1-6,10,13H,(H,15,16)(H,17,18)/b6-3+ 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanedioic acid 266.2 92012255 BXGC0005023 2-O-Feruloyltartronic acid C13H12O8 ZWXOJLRXYPVVQY-HWKANZROSA-N COC1=C(O)C=CC(\C=C\C(=O)OC(C(O)=O)C(O)=O)=C1 InChI=1S/C13H12O8/c1-20-9-6-7(2-4-8(9)14)3-5-10(15)21-11(12(16)17)13(18)19/h2-6,11,14H,1H3,(H,16,17)(H,18,19)/b5-3+ 2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propanedioic acid 296.23 131751352 BXGC0005024 (S)-3-Octanol glucoside C14H28O6 UZTJHMFXKSHSMS-UHFFFAOYSA-N CCCCCC(CC)OC1OC(CO)C(O)C(O)C1O InChI=1S/C14H28O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h9-18H,3-8H2,1-2H3 2-(hydroxymethyl)-6-(octan-3-yloxy)oxane-3,4,5-triol 292.37 22269604 BXGC0005025 1-Octen-3-yl glucoside C14H26O6 MPSRBJBPHXIOFN-UHFFFAOYSA-N CCCCCC(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3 2-(hydroxymethyl)-6-(oct-1-en-3-yloxy)oxane-3,4,5-triol 290.35 73817234 BXGC0005026 1-Octen-3-yl primeveroside C19H34O10 VXNMHZVTDWLWRX-UHFFFAOYSA-N CCCCCC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3 2-(oct-1-en-3-yloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 422.47 24094121 BXGC0005027 Secodemethylclausenamide C17H19NO3 BXCFCVVLKIBDIH-UHFFFAOYSA-N OC(C(O)C1=CC=CC=C1)C(=O)NCCC1=CC=CC=C1 InChI=1S/C17H19NO3/c19-15(14-9-5-2-6-10-14)16(20)17(21)18-12-11-13-7-3-1-4-8-13/h1-10,15-16,19-20H,11-12H2,(H,18,21) 2,3-dihydroxy-3-phenyl-N-(2-phenylethyl)propanamide 285.34 70378439 BXGC0005028 Secoclausenamide C18H21NO3 NCIQCBQQKSZYHT-UHFFFAOYSA-N CN(CCC1=CC=CC=C1)C(=O)C(O)C(O)C1=CC=CC=C1 InChI=1S/C18H21NO3/c1-19(13-12-14-8-4-2-5-9-14)18(22)17(21)16(20)15-10-6-3-7-11-15/h2-11,16-17,20-21H,12-13H2,1H3 2,3-dihydroxy-N-methyl-3-phenyl-N-(2-phenylethyl)propanamide 299.36 10424832 BXGC0005029 Zeanic acid C10H7NO4 DVEVPRIOUKVFAM-UHFFFAOYSA-N OC(=O)C1=CC(=O)NC2=C1C=CC=C2O InChI=1S/C10H7NO4/c12-7-3-1-2-5-6(10(14)15)4-8(13)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) 8-hydroxy-2-oxo-1,2-dihydroquinoline-4-carboxylic acid 205.17 13988328 BXGC0005030 2-Acetylthiazole C5H5NOS MOMFXATYAINJML-UHFFFAOYSA-N CC(=O)C1=NC=CS1 InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3 1-(1,3-thiazol-2-yl)ethan-1-one 127.16 520108 CHEMBL1589555 BXGC0005031 2,4-Dimethylfuran C6H8O AABTWRKUKUPMJG-UHFFFAOYSA-N CC1=CC(C)=CO1 InChI=1S/C6H8O/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 2,4-dimethylfuran 96.13 19462 BXGC0005032 2,4-Dimethyl-1H-indole C10H11N YBUMNVFXMLIKDZ-UHFFFAOYSA-N CC1=CC2=C(C)C=CC=C2N1 InChI=1S/C10H11N/c1-7-4-3-5-10-9(7)6-8(2)11-10/h3-6,11H,1-2H3 2,4-dimethyl-1H-indole 145.2 10997169 BXGC0005033 2,4-Dimethyloxazole C5H7NO PSOZJOZKEVZLKZ-UHFFFAOYSA-N CC1=NC(C)=CO1 InChI=1S/C5H7NO/c1-4-3-7-5(2)6-4/h3H,1-2H3 2,4-dimethyl-1,3-oxazole 97.12 138961 BXGC0005034 2,5-Dimethyloxazole C5H7NO NSAUQTCATRWAJC-UHFFFAOYSA-N CC1=CN=C(C)O1 InChI=1S/C5H7NO/c1-4-3-6-5(2)7-4/h3H,1-2H3 2,5-dimethyl-1,3-oxazole 97.12 89961 BXGC0005035 4,5-Dimethyloxazole C5H7NO YVORRVFKHZLJGZ-UHFFFAOYSA-N CC1=C(C)N=CO1 InChI=1S/C5H7NO/c1-4-5(2)7-3-6-4/h3H,1-2H3 4,5-dimethyl-1,3-oxazole 97.12 30214 BXGC0005036 2,3-Dimethylpyrazine C6H8N2 OXQOBQJCDNLAPO-UHFFFAOYSA-N CC1=C(C)N=CC=N1 InChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3 2,3-dimethylpyrazine 108.14 22201 CHEMBL96425 BXGC0005037 2,4-Dimethylthiazole C5H7NS OBSLLHNATPQFMJ-UHFFFAOYSA-N CC1=NC(C)=CS1 InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3 2,4-dimethyl-1,3-thiazole 113.18 10934 BXGC0005038 2,5-Dimethylthiazole C5H7NS WVUHHPQQQLBMOE-UHFFFAOYSA-N CC1=CN=C(C)S1 InChI=1S/C5H7NS/c1-4-3-6-5(2)7-4/h3H,1-2H3 2,5-dimethyl-1,3-thiazole 113.18 77837 BXGC0005039 2,3-Dimethylthiophene C6H8S BZYUMXXOAYSFOW-UHFFFAOYSA-N CC1=C(C)C=CS1 InChI=1S/C6H8S/c1-5-3-4-7-6(5)2/h3-4H,1-2H3 2,3-dimethylthiophene 112.19 34295 BXGC0005040 2,4-Dimethylthiophene C6H8S CPULIKNSOUFMPL-UHFFFAOYSA-N CC1=CC(C)=CS1 InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 2,4-dimethylthiophene 112.19 34296 BXGC0005041 2,5-Dimethylthiophene C6H8S GWQOOADXMVQEFT-UHFFFAOYSA-N CC1=CC=C(C)S1 InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 2,5-dimethylthiophene 112.19 12514 BXGC0005042 3,4-Dimethylthiophene C6H8S GPSFYJDZKSRMKZ-UHFFFAOYSA-N CC1=CSC=C1C InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3 3,4-dimethylthiophene 112.19 79089 BXGC0005043 1-Hydroxy-10-methylacridone C14H11NO2 NHYDBJFGZCQFEO-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C=CC=C2O InChI=1S/C14H11NO2/c1-15-10-6-3-2-5-9(10)14(17)13-11(15)7-4-8-12(13)16/h2-8,16H,1H3 1-hydroxy-10-methyl-9,10-dihydroacridin-9-one 225.24 5376484 CHEMBL1288799 BXGC0005044 4-Hydroxy-2H-1-benzopyran-2-one C9H6O3 OWBBAPRUYLEWRR-UHFFFAOYSA-N OC1=CC(=O)C2=CC=CC=C2O1 InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H 4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol 162.14 BXGC0005045 Mahaleboside C15H16O8 UMXDJWMIEHQSHF-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C2C=CC(=O)O3)C(O)C(O)C1O InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)22-9-3-1-2-8-7(9)4-5-11(17)21-8/h1-5,10,12-16,18-20H,6H2 5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 324.28 131751353 BXGC0005046 Tryptophol C10H11NO MBBOMCVGYCRMEA-UHFFFAOYSA-N OCCC1=CNC2=CC=CC=C12 InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 2-(1H-indol-3-yl)ethan-1-ol 161.2 10685 ZCW 92686 CHEMBL226545 BXGC0005047 5-(2-Hydroxyethyl)-4-methylthiazole C6H9NOS BKAWJIRCKVUVED-UHFFFAOYSA-N CC1=C(CCO)SC=N1 InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol 143.21 1136 DB02969 TZE 50016817 CHEMBL1236482 BXGC0005048 5-Hydroxymaltol C6H6O4 SSSNQLHKSUJJTE-UHFFFAOYSA-N CC1=C(O)C(=O)C(O)=CO1 InChI=1S/C6H6O4/c1-3-5(8)6(9)4(7)2-10-3/h2,7-8H,1H3 3,5-dihydroxy-2-methyl-4H-pyran-4-one 142.11 70627 BXGC0005049 4-Methylumbelliferyl acetate C12H10O4 HXVZGASCDAGAPS-UHFFFAOYSA-N CC(=O)OC1=CC=C2C(C)=CC(=O)OC2=C1 InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3 4-methyl-2-oxo-2H-chromen-7-yl acetate 218.21 366 33456 CHEMBL12019 BXGC0005050 6-Methylumbelliferone C10H8O3 QWQWBHZHRMHXOC-UHFFFAOYSA-N CC1=CC2=C(OC(=O)C=C2)C=C1O InChI=1S/C10H8O3/c1-6-4-7-2-3-10(12)13-9(7)5-8(6)11/h2-5,11H,1H3 7-hydroxy-6-methyl-2H-chromen-2-one 176.17 5412913 BXGC0005051 7-Methoxy-6-methyl-2H-1-benzopyran-2-one C11H10O3 XROAZTOPXRDRAO-UHFFFAOYSA-N COC1=CC2=C(C=CC(=O)O2)C=C1C InChI=1S/C11H10O3/c1-7-5-8-3-4-11(12)14-10(8)6-9(7)13-2/h3-6H,1-2H3 7-methoxy-6-methyl-2H-chromen-2-one 190.2 11106144 BXGC0005052 Furaneol 4-glucoside C12H18O8 ZCBCXLRKTUDKOP-UHFFFAOYSA-N CC1OC(C)=C(OC2OC(CO)C(O)C(O)C2O)C1=O InChI=1S/C12H18O8/c1-4-7(14)11(5(2)18-4)20-12-10(17)9(16)8(15)6(3-13)19-12/h4,6,8-10,12-13,15-17H,3H2,1-2H3 2,5-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydrofuran-3-one 290.27 14259114 BXGC0005053 3-Hydroxy-2H-pyran-2-one C5H4O3 LIPRKYKMVQPYPG-UHFFFAOYSA-N OC1=CC=COC1=O InChI=1S/C5H4O3/c6-4-2-1-3-8-5(4)7/h1-3,6H 3-hydroxy-2H-pyran-2-one 112.08 68130 CHEMBL1650618 BXGC0005054 2-Undecyl-4(1H)-quinolinone N-oxide C20H28NO2 PVFSIEJKJIGBCQ-UHFFFAOYSA-N CCCCCCCCCCCC1=CC(=O)C2=C(C=CC=C2)[N]1=O InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21(17)23/h11-12,14-16,21H,2-10,13H2,1H3 1,4-dioxo-2-undecyl-1,4-dihydro-1?f?-quinolin-1-yl 314.44 BXGC0005055 2-Undecyl-4(1H)-quinolinone C20H29NO KKSIGOUTTVXAKQ-UHFFFAOYSA-N CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h11-12,14-16H,2-10,13H2,1H3,(H,21,22) 2-undecyl-1,4-dihydroquinolin-4-one 299.45 10063343 50385978 CHEMBL2042447 BXGC0005056 2-Hydroxyxanthone C13H8O3 WSACHQJPCNOREV-UHFFFAOYSA-N OC1=CC2=C(OC3=CC=CC=C3C2=O)C=C1 InChI=1S/C13H8O3/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H 2-hydroxy-9H-xanthen-9-one 212.2 74708 50155409 CHEMBL185960 BXGC0005057 2-Methoxyxanthone C14H10O3 DVZCOQQFPCMIPO-UHFFFAOYSA-N COC1=CC2=C(OC3=CC=CC=C3C2=O)C=C1 InChI=1S/C14H10O3/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3 2-methoxy-9H-xanthen-9-one 226.23 71034 50155417 CHEMBL186609 BXGC0005058 4-Hydroxyxanthone C13H8O3 KBQFPPUAIJHDCO-UHFFFAOYSA-N OC1=CC=CC2=C1OC1=CC=CC=C1C2=O InChI=1S/C13H8O3/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7,14H 4-hydroxy-9H-xanthen-9-one 212.2 611428 50155413 CHEMBL359978 BXGC0005059 10-Methylacridone C14H11NO XUVKSPPGPPFPQN-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=CC=CC=C12 InChI=1S/C14H11NO/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15/h2-9H,1H3 10-methyl-9,10-dihydroacridin-9-one 209.24 69751 CHEMBL1288901 BXGC0005060 2-Methylbenzothiazole C8H7NS DXYYSGDWQCSKKO-UHFFFAOYSA-N CC1=NC2=CC=CC=C2S1 InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 2-methyl-1,3-benzothiazole 149.21 8446 CHEMBL2393325 BXGC0005061 5-Methyl-2-furancarboxaldehyde C6H6O2 OUDFNZMQXZILJD-UHFFFAOYSA-N CC1=CC=C(O1)C=O InChI=1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3 5-methylfuran-2-carbaldehyde 110.11 12097 CHEMBL2230304 BXGC0005062 1-(5-Methyl-2-furanyl)-1,2-propanedione C8H8O3 CSILYJHAPLAXTQ-UHFFFAOYSA-N CC(=O)C(=O)C1=CC=C(C)O1 InChI=1S/C8H8O3/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3 1-(5-methylfuran-2-yl)propane-1,2-dione 152.15 70968 BXGC0005063 6''-Caffeoylisoorientin C30H26O14 AINXWDZMEIYUSK-QHHAFSJGSA-N OC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2/b6-2+ {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 610.52 131751355 BXGC0005064 4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin C31H28O14 ALAMENVNTDAUHR-XVNBXDOJSA-N COC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3/b7-3+ {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.55 131751356 BXGC0005065 Neobignonoside C28H24O13 YGPSUFGQACOQSG-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C1O InChI=1S/C28H24O13/c29-14-4-1-12(2-5-14)27(37)38-11-22-24(34)25(35)26(36)28(41-22)39-15-8-18(32)23-19(33)10-20(40-21(23)9-15)13-3-6-16(30)17(31)7-13/h1-10,22,24-26,28-32,34-36H,11H2 (6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate 568.48 12305632 BXGC0005066 2R,3R-Butanediol C4H10O2 OWBTYPJTUOEWEK-QWWZWVQMSA-N C[C@@H](O)[C@@H](C)O InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 (2R,3R)-butane-2,3-diol 90.12 225936 BU3 BXGC0005067 3-Feruloyl-4-caffeoylquinic acid C26H26O12 SDMADMBVKYOYQN-QWUBYWPLSA-N COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C1 InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5-,9-4- 4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 530.48 131751357 BXGC0005068 (1RS,2RS,4SR,6SR)-1,8-Epoxy-p-menthane-2,6-diol 6-O-b-D-glucoside C16H28O8 YOOVLDBPAMVHGW-UHFFFAOYSA-N CC1(C)OC2(C)C(O)CC1CC2OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O8/c1-15(2)7-4-9(18)16(3,24-15)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3 2-({7-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 348.39 73657192 BXGC0005069 (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol C10H18O3 RLNNVCTYJJOQLN-UHFFFAOYSA-N CC1(C)OC2(C)CC(O)C1CC2O InChI=1S/C10H18O3/c1-9(2)6-4-8(12)10(3,13-9)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-5,7-diol 186.25 85195105 BXGC0005070 (1S,2S,4S,5R)-1,8-Epoxy-p-menthane-2,5-diol 2-O-b-D-glucoside C16H28O8 ZAYDZFSAMSYTBB-UHFFFAOYSA-N CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O8/c1-15(2)7-4-10(16(3,24-15)5-8(7)18)23-14-13(21)12(20)11(19)9(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3 2-({8-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 348.39 73657189 BXGC0005071 Vestitone 7-glucoside C22H26O9 NJODPRHPJQYTHX-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC(OC1OC(CO)C(O)C(O)C1O)=C2 InChI=1S/C22H26O9/c1-28-13-4-5-15(16(24)7-13)12-6-11-2-3-14(8-17(11)29-10-12)30-22-21(27)20(26)19(25)18(9-23)31-22/h2-5,7-8,12,18-27H,6,9-10H2,1H3 2-{[3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 434.44 131751358 BXGC0005072 Isohopeaphenol C56H42O12 YQQUILZPDYJDQJ-UHFFFAOYSA-N OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-2 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,?.01?,1?]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,?.01?,1?]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol 906.93 495605 BXGC0005073 5,6-Dihydroyangonin C15H16O4 AYXCIWVJOBQVFH-VMPITWQZSA-N COC1=CC(=O)OC(C1)\C=C\C1=CC=C(OC)C=C1 InChI=1S/C15H16O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-8,10,13H,9H2,1-2H3/b8-5+ 4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]-5,6-dihydro-2H-pyran-2-one 260.29 11623055 BXGC0005074 7,8-Dihydroyangonin C15H16O4 CZCOHVXNUPVUBC-UHFFFAOYSA-N COC1=CC=C(CCC2=CC(OC)=CC(=O)O2)C=C1 InChI=1S/C15H16O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-4,6-7,9-10H,5,8H2,1-2H3 4-methoxy-6-[2-(4-methoxyphenyl)ethyl]-2H-pyran-2-one 260.29 9992755 CHEMBL1722569 BXGC0005075 11-Hydroxyyangonin C15H14O5 OCZUPEYJZNWTBK-HYXAFXHYSA-N COC1=CC(=O)OC(\C=C/C2=CC(O)=C(OC)C=C2)=C1 InChI=1S/C15H14O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-14(19-2)13(16)7-10/h3-9,16H,1-2H3/b5-3- 6-[(Z)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxy-2H-pyran-2-one 274.27 131751359 BXGC0005076 10-Methoxyyangonin C16H16O5 AKMMSYGGUVGJEE-FNORWQNLSA-N COC1=CC(OC)=C(\C=C\C2=CC(OC)=CC(=O)O2)C=C1 InChI=1S/C16H16O5/c1-18-12-6-4-11(15(9-12)20-3)5-7-13-8-14(19-2)10-16(17)21-13/h4-10H,1-3H3/b7-5+ 6-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-4-methoxy-2H-pyran-2-one 288.3 11572819 BXGC0005077 7-Hydroxyterpineol 8-glucoside C16H28O7 JLDWWSSQBYGULG-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)=CC1 InChI=1S/C16H28O7/c1-16(2,10-5-3-9(7-17)4-6-10)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,10-15,17-21H,4-8H2,1-2H3 2-(hydroxymethyl)-6-({2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yl}oxy)oxane-3,4,5-triol 332.39 85197858 BXGC0005078 Ganodermanondiol C30H48O3 AAJIHHYEPHRIET-UHFFFAOYSA-N CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C InChI=1S/C30H48O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3 14-(5,6-dihydroxy-6-methylheptan-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-5-one 456.7 75227415 BXGC0005079 Pelargonidin 3-O-[4-Hydroxy-3-methoxy-E-cinnamoyl-(->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside C43H49O22 DLPFHSHPTWWBRJ-UHFFFAOYSA-O COC1=C(O)C=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC4=CC5=C(C=C(O)C=C5OC5OC(CO)C(O)C(O)C5O)[O+]=C4C4=CC=C(O)C=C4)C(O)C(O)C3O)C(O)C2O)=C1 InChI=1S/C43H48O22/c1-17-39(65-30(48)10-4-18-3-9-23(47)26(11-18)57-2)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-5-7-20(45)8-6-19)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,4 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 917.84 131751360 BXGC0005080 Ganosporeric acid A C30H38O8 AKWNYHCILPEENZ-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C30H38O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19H,8-13H2,1-7H3,(H,37,38) 2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}heptanoic acid 526.62 5317524 BXGC0005081 7,12-Dihydroxy-3,11,15,23-tetraoxolanost-8-en-26-oic acid C30H42O8 LCIUOVOXWPIXOR-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-19,25,32,36H,8-13H2,1-7H3,(H,37,38) 6-{9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid 530.65 14109398 BXGC0005082 Ganoderic acid alpha C32H46O9 QVALJVWVGGEFKU-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40) 6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid 574.7 131751361 BXGC0005083 Heterophylliin G C116H78O74 DPOQQDMKYYPGKM-FKIBXKAQSA-N OC1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(OC4=C(C=C(O)C(O)=C4O)C(=O)O[C@@H]4O[C@@H]5COC(=O)C6=C(C(O)=C(O)C(OC7=C(C=C(O)C(O)=C7O)C(=O)O[C@@H]7O[C@@H]8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)O[C@H]8[C@H](OC(=O)C8=CC(O)=C(O)C(O)=C8)[C@H]7OC(=O)C7=CC(O) InChI=1S/C116H78O74/c117-34-1-20(2-35(118)63(34)131)100(157)183-95-92-51(18-173-102(159)22-5-38(121)65(133)77(145)53(22)54-23(106(163)181-92)6-39(122)66(134)78(54)146)178-115(98(95)187-101(158)21-3-36(119)64(132)37(120)4-21)189-112(169)32-13-46(129)73(141 28-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-13-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17 2655.82 BXGC0005084 N-cis-Caffeoyltyramine C17H17NO4 VSHUQLRHTJOKTA-XBXARRHUSA-N OC1=CC=C(CCNC(=O)\C=C\C2=CC=C(O)C(O)=C2)C=C1 InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+ (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 299.32 9994897 DB08754 Y13 CHEMBL206646 BXGC0005085 Licoagrodione C20H20O6 KAQKSYKCXCTGOG-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C(=O)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C=C1 InChI=1S/C20H20O6/c1-11(2)4-6-13-16(21)9-8-15(18(13)23)20(25)19(24)14-7-5-12(26-3)10-17(14)22/h4-5,7-10,21-23H,6H2,1-3H3 1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione 356.37 10360893 BXGC0005086 N-Dihydroferuloyltyramine C18H21NO4 XLIPDHTUSRZSKE-UHFFFAOYSA-N COC1=CC(CCC(=O)NCCC2=CC=C(O)C=C2)=CC=C1O InChI=1S/C18H21NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-4,6-8,12,20-21H,5,9-11H2,1H3,(H,19,22) 3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide 315.36 16119667 CHEMBL206409 BXGC0005087 5,6-Dehydrodemissine C50H81NO20 AGGQBLQYYGOWKY-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C50H81NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/ 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane 1016.17 131751363 BXGC0005088 Antibiotic CJ 14258 C25H38O6 FTZQOXPOWUWXJV-UHFFFAOYSA-N CC(C)C1=C2C3CCC4C5C(OC6OCC(O)C(OC4O)C56O)C3(C)CCC2(C)CC1 InChI=1S/C25H38O6/c1-12(2)13-7-8-23(3)9-10-24(4)15(17(13)23)6-5-14-18-20(24)31-22-25(18,28)19(30-21(14)27)16(26)11-29-22/h12,14-16,18-22,26-28H,5-11H2,1-4H3 2,5-dimethyl-8-(propan-2-yl)-15,19,23-trioxahexacyclo[18.2.1.02,1?.0?,?.013,22.01?,21]tricos-8-ene-14,17,21-triol 434.57 85200143 BXGC0005089 Neoacrimarine H C33H29NO8 KYDGDSAPWLVOME-UHFFFAOYSA-N CN1C2=C(C=CC=C2OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C=C2O InChI=1S/C33H29NO8/c1-32(2)14-13-17-22(41-32)15-19(35)24-27(17)34(5)26-18(28(24)37)7-6-8-21(26)39-30-25-20(42-33(3,4)31(30)38)11-9-16-10-12-23(36)40-29(16)25/h6-15,30-31,35,38H,1-5H3 11-hydroxy-6-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one 567.59 10507216 BXGC0005090 Thalicpureine C22H27NO5 VMIFHEUVQQHIOK-UHFFFAOYSA-N CNCCC1=C(OC)C(OC)=C(OC)C2=C1C=CC1=C2C=C(OC)C(OC)=C1 InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3 methyl[2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethyl]amine 385.45 10430190 CHEMBL464772 BXGC0005091 Tejedine C38H40N2O9 ZDYMPVYROQQXLO-UHFFFAOYSA-N COC(=O)C1=CC(OC2=CC=C(CC3N(C)CCC4=CC(OC)=C(OC)C(OC5=C(OC)C=C6CCN(C)C(=O)C6=C5)=C34)C=C2)=C(O)C=C1 InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3 methyl 3-[4-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)phenoxy]-4-hydroxybenzoate 668.73 72795147 BXGC0005092 8-Hydroxy-1-methoxy-3-methylanthraquinone C16H12O4 KVRUANCWPQJDMF-UHFFFAOYSA-N COC1=CC(C)=CC2=C1C(=O)C1=C(C=CC=C1O)C2=O InChI=1S/C16H12O4/c1-8-6-10-14(12(7-8)20-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3 8-hydroxy-1-methoxy-3-methyl-9,10-dihydroanthracene-9,10-dione 268.26 13412789 CHEMBL454477 BXGC0005093 Isoartocarpesin C20H18O6 BEALEKDGCXYWLB-HWKANZROSA-N CC(C)\C=C\C1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O InChI=1S/C20H18O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-10,21-23,25H,1-2H3/b5-3+ 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(1E)-3-methylbut-1-en-1-yl]-4H-chromen-4-one 354.35 10450773 BXGC0005094 Theaflavate B C36H28O15 SEDUYIBVUMLAFJ-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2 InChI=1S/C36H28O15/c37-16-8-21(39)19-11-27(45)35(50-29(19)9-16)18-10-26(44)33(47)31-17(18)3-15(6-25(43)32(31)46)36(48)51-30-7-14-5-23(41)24(42)12-28(14)49-34(30)13-1-2-20(38)22(40)4-13/h1-6,8-10,12,27,30,34-35,37-42,44-45,47H,7,11H2,(H,43,46) 2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylate 700.6 137185907 BXGC0005095 Corchorusoside C C35H54O13 ZOSJMTBTUZXPSR-UHFFFAOYSA-N CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 InChI=1S/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3 4-{7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 682.8 17982877 BXGC0005096 Propyl 1-(propylthio)propyl disulfide C9H20S3 NPIXBDUKSDQMKL-UHFFFAOYSA-N CCCSSC(CC)SCCC InChI=1S/C9H20S3/c1-4-7-10-9(6-3)12-11-8-5-2/h9H,4-8H2,1-3H3 1-(propyldisulfanyl)-1-(propylsulfanyl)propane 224.45 528859 BXGC0005097 1-(1-Propenylthio)propyl propyl disulfide C9H18S3 HWAMRUBZEUCVAJ-QPJJXVBHSA-N CCCSSC(CC)S\C=C\C InChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+ 1-[(1E)-prop-1-en-1-ylsulfanyl]-1-(propyldisulfanyl)propane 222.43 5352790 BXGC0005098 Methyl 1-(methylthio)propyl disulfide C5H12S3 OGKCJWOOFUPRSV-UHFFFAOYSA-N CCC(SC)SSC InChI=1S/C5H12S3/c1-4-5(6-2)8-7-3/h5H,4H2,1-3H3 1-(methyldisulfanyl)-1-(methylsulfanyl)propane 168.34 521472 BXGC0005099 Methyl 1-(1-propenylthio)propyl disulfide C7H14S3 MLJHEPZOIZWECP-GQCTYLIASA-N CCC(SSC)S\C=C\C InChI=1S/C7H14S3/c1-4-6-9-7(5-2)10-8-3/h4,6-7H,5H2,1-3H3/b6-4+ 1-(methyldisulfanyl)-1-[(1E)-prop-1-en-1-ylsulfanyl]propane 194.38 5352728 BXGC0005100 1-(Methylthio)propyl propyl disulfide C7H16S3 RBSQCQCFXKACSX-UHFFFAOYSA-N CCCSSC(CC)SC InChI=1S/C7H16S3/c1-4-6-9-10-7(5-2)8-3/h7H,4-6H2,1-3H3 1-(methylsulfanyl)-1-(propyldisulfanyl)propane 196.4 528856 BXGC0005101 Ethyl 1-(ethylthio)propyl disulfide C7H16S3 WWQMZZWQEKRNPT-UHFFFAOYSA-N CCSSC(CC)SCC InChI=1S/C7H16S3/c1-4-7(8-5-2)10-9-6-3/h7H,4-6H2,1-3H3 1-(ethyldisulfanyl)-1-(ethylsulfanyl)propane 196.4 101413778 BXGC0005102 Ethyl 1-(methylthio)ethyl disulfide C5H12S3 WRPNBPGYWFLJHH-UHFFFAOYSA-N CCSSC(C)SC InChI=1S/C5H12S3/c1-4-7-8-5(2)6-3/h5H,4H2,1-3H3 1-(ethyldisulfanyl)-1-(methylsulfanyl)ethane 168.34 88656189 BXGC0005103 Ethyl (methylthio)methyl disulfide C4H10S3 LGRRPFGGSKUKDE-UHFFFAOYSA-N CCSSCSC InChI=1S/C4H10S3/c1-3-6-7-4-5-2/h3-4H2,1-2H3 {[(methylsulfanyl)methyl]disulfanyl}ethane 154.32 85702346 BXGC0005104 Ethyl 1-(propylthio)propyl disulfide C8H18S3 RUSQALPVLQHISO-UHFFFAOYSA-N CCCSC(CC)SSCC InChI=1S/C8H18S3/c1-4-7-9-8(5-2)11-10-6-3/h8H,4-7H2,1-3H3 1-(ethyldisulfanyl)-1-(propylsulfanyl)propane 210.42 101415650 BXGC0005105 Butyl 1-(methylthio)propyl disulfide C8H18S3 UPAOYAAHONYLHZ-UHFFFAOYSA-N CCCCSSC(CC)SC InChI=1S/C8H18S3/c1-4-6-7-10-11-8(5-2)9-3/h8H,4-7H2,1-3H3 1-{[1-(methylsulfanyl)propyl]disulfanyl}butane 210.42 101415651 BXGC0005106 Butyl isopropyl disulfide C7H16S2 HODYAASMHKKQBS-UHFFFAOYSA-N CCCCSSC(C)C InChI=1S/C7H16S2/c1-4-5-6-8-9-7(2)3/h7H,4-6H2,1-3H3 1-(propan-2-yldisulfanyl)butane 164.33 525403 BXGC0005107 Butyl propyl disulfide C7H16S2 VITWKRWSBFUVDT-UHFFFAOYSA-N CCCCSSCCC InChI=1S/C7H16S2/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3 1-(propyldisulfanyl)butane 164.33 522458 BXGC0005108 Ethyl vinyl disulfide C4H8S2 RGLOFSOIVYOLPM-UHFFFAOYSA-N CCSSC=C InChI=1S/C4H8S2/c1-3-5-6-4-2/h3H,1,4H2,2H3 (ethyldisulfanyl)ethene 120.24 15648868 BXGC0005109 Ethyl propyl disulfide C5H12S2 SNGRPWPVGSSZGV-UHFFFAOYSA-N CCCSSCC InChI=1S/C5H12S2/c1-3-5-7-6-4-2/h3-5H2,1-2H3 1-(ethyldisulfanyl)propane 136.28 35349 BXGC0005110 Ethyl isopropyl disulfide C5H12S2 PUUCPZKSTXFGOC-UHFFFAOYSA-N CCSSC(C)C InChI=1S/C5H12S2/c1-4-6-7-5(2)3/h5H,4H2,1-3H3 2-(ethyldisulfanyl)propane 136.28 521477 BXGC0005111 Ethyl 1-(ethylthio)ethyl disulfide C6H14S3 WTPKMZOVHXHDKV-UHFFFAOYSA-N CCSSC(C)SCC InChI=1S/C6H14S3/c1-4-7-6(3)9-8-5-2/h6H,4-5H2,1-3H3 1-(ethyldisulfanyl)-1-(ethylsulfanyl)ethane 182.37 15109870 BXGC0005112 Ethyl (ethylthio)methyl disulfide C5H12S3 YGYNDKHXDUVYFE-UHFFFAOYSA-N CCSCSSCC InChI=1S/C5H12S3/c1-3-6-5-8-7-4-2/h3-5H2,1-2H3 {[(ethylsulfanyl)methyl]disulfanyl}ethane 168.34 101410602 BXGC0005113 1-(Ethylthio)ethyl methyl disulfide C5H12S3 XWQPCQCRQYDVNO-UHFFFAOYSA-N CCSC(C)SSC InChI=1S/C5H12S3/c1-4-7-5(2)8-6-3/h5H,4H2,1-3H3 1-(ethylsulfanyl)-1-(methyldisulfanyl)ethane 168.34 101410601 BXGC0005114 1-(Methylsulfinyl)propyl 2-propenyl disulfide C7H14OS3 KXIXFNYJZWZCNG-UHFFFAOYSA-N CCC(SSCC=C)S(C)=O InChI=1S/C7H14OS3/c1-4-6-9-10-7(5-2)11(3)8/h4,7H,1,5-6H2,2-3H3 3-[(1-methanesulfinylpropyl)disulfanyl]prop-1-ene 210.38 100916211 BXGC0005115 1-(Methylsulfinyl)propyl propyl disulfide C7H16OS3 SEEVCAXKLHCWMN-UHFFFAOYSA-N CCCSSC(CC)S(C)=O InChI=1S/C7H16OS3/c1-4-6-9-10-7(5-2)11(3)8/h7H,4-6H2,1-3H3 1-methanesulfinyl-1-(propyldisulfanyl)propane 212.4 14704627 BXGC0005116 2-Propenyl 1-(2-propenylsulfinyl)propyl disulfide C9H16OS3 SNOBYLKVQZUQSL-UHFFFAOYSA-N CCC(SSCC=C)S(=O)CC=C InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,9H,1-2,6-8H2,3H3 3-{[1-(prop-2-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene 236.42 100916212 BXGC0005117 2,3-Butanediol apiosylglucoside C15H28O11 IXOASERJLNPXSS-UHFFFAOYSA-N CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C15H28O11/c1-6(17)7(2)25-13-11(20)10(19)9(18)8(26-13)3-23-14-12(21)15(22,4-16)5-24-14/h6-14,16-22H,3-5H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol 384.38 85267368 BXGC0005118 Tiglic alcohol glucoside C11H20O6 RQSHFEQQQBCYNX-ZZXKWVIFSA-N C\C=C(/C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C11H20O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h3,7-15H,4-5H2,1-2H3/b6-3+ 2-(hydroxymethyl)-6-{[(2E)-2-methylbut-2-en-1-yl]oxy}oxane-3,4,5-triol 248.27 131751366 BXGC0005119 (x)-1,2-Propanediol 1-O-b-D-glucopyranoside C9H18O7 AJLVEHFNMNRXNI-UHFFFAOYSA-N CC(O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C9H18O7/c1-4(11)3-15-9-8(14)7(13)6(12)5(2-10)16-9/h4-14H,2-3H2,1H3 2-(hydroxymethyl)-6-(2-hydroxypropoxy)oxane-3,4,5-triol 238.24 21225084 BXGC0005120 (+)-erythro-Anethole glycol 1-glucoside C16H24O8 IBLFDTIZHJLTIF-UHFFFAOYSA-N COC1=CC=C(C=C1)C(OC1OC(CO)C(O)C(O)C1O)C(C)O InChI=1S/C16H24O8/c1-8(18)15(9-3-5-10(22-2)6-4-9)24-16-14(21)13(20)12(19)11(7-17)23-16/h3-6,8,11-21H,7H2,1-2H3 2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 344.36 45360331 BXGC0005121 (+)-erythro-Anethole glycol 2-glucoside C16H24O8 JYWSARFDLXXOHT-UHFFFAOYSA-N COC1=CC=C(C=C1)C(O)C(C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3 2-{[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 344.36 45360332 BXGC0005122 (??)-threo-1-(p-Hydroxyphenyl)propylene glycol 4'-glucoside C15H22O8 IVGOVXXPQSIWEF-UHFFFAOYSA-N CC(O)C(O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C15H22O8/c1-7(17)11(18)8-2-4-9(5-3-8)22-15-14(21)13(20)12(19)10(6-16)23-15/h2-5,7,10-21H,6H2,1H3 2-[4-(1,2-dihydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 330.33 85257985 BXGC0005123 7-Chloro-3,4',5,6,8-pentamethoxyflavone C20H19ClO7 XHKNIXRPLGLVRM-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(Cl)C(OC)=C2O1 InChI=1S/C20H19ClO7/c1-23-11-8-6-10(7-9-11)15-20(27-5)14(22)12-16(24-2)18(25-3)13(21)19(26-4)17(12)28-15/h6-9H,1-5H3 7-chloro-3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 406.81 101943859 BXGC0005124 Theaflavate A C43H32O19 KGGRZHUCKSNYST-UHFFFAOYSA-N OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(=O)OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(O)=C2 InChI=1S/C43H32O19/c44-19-10-24(46)22-13-35(62-43(58)18-7-28(50)37(54)29(51)8-18)41(60-33(22)11-19)21-12-31(53)39(56)36-20(21)3-17(6-30(52)38(36)55)42(57)61-34-9-16-5-26(48)27(49)14-32(16)59-40(34)15-1-2-23(45)25(47)4-15/h1-8,10-12,14,34-35,40-41,44-51,53 2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylate 852.7 137185908 BXGC0005125 Propyl 1-(propylsulfinyl)propyl disulfide C9H20OS3 NIBWKLISDHVING-UHFFFAOYSA-N CCCSSC(CC)S(=O)CCC InChI=1S/C9H20OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h9H,4-8H2,1-3H3 1-(propane-1-sulfinyl)-1-(propyldisulfanyl)propane 240.45 85752107 BXGC0005126 (E)-1-Propenyl 1-(propylthio)propyl disulfide C9H18S3 ZJSMHYXMALNRQK-VMPITWQZSA-N CCCSC(CC)SS\C=C\C InChI=1S/C9H18S3/c1-4-7-10-9(6-3)12-11-8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+ (1E)-1-{[1-(propylsulfanyl)propyl]disulfanyl}prop-1-ene 222.43 5352729 BXGC0005127 1-Propenyl 1-(propylsulfinyl)propyl disulfide C9H18OS3 SNJBWARSGMEACP-QPJJXVBHSA-N CCCS(=O)C(CC)SS\C=C\C InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4,7,9H,5-6,8H2,1-3H3/b7-4+ (1E)-1-{[1-(propane-1-sulfinyl)propyl]disulfanyl}prop-1-ene 238.43 88076797 BXGC0005128 1-(1-Propenylsulfinyl)propyl propyl disulfide C9H18OS3 HIHJEOZFTWFLTC-VMPITWQZSA-N CCCSSC(CC)S(=O)\C=C\C InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,8-9H,4,6-7H2,1-3H3/b8-5+ 1-[(1E)-prop-1-ene-1-sulfinyl]-1-(propyldisulfanyl)propane 238.43 14412549 BXGC0005129 Methyl 1-(methylsulfinyl)propyl disulfide C5H12OS3 BBBAHSPHKVIDRN-UHFFFAOYSA-N CCC(SSC)S(C)=O InChI=1S/C5H12OS3/c1-4-5(8-7-2)9(3)6/h5H,4H2,1-3H3 1-methanesulfinyl-1-(methyldisulfanyl)propane 184.34 14704626 BXGC0005130 Methyl 1-(2-propenylsulfinyl)propyl disulfide C7H14OS3 GAWXJHIAHXEHDI-UHFFFAOYSA-N CCC(SSC)S(=O)CC=C InChI=1S/C7H14OS3/c1-4-6-11(8)7(5-2)10-9-3/h4,7H,1,5-6H2,2-3H3 1-(methyldisulfanyl)-1-(prop-2-ene-1-sulfinyl)propane 210.38 85752103 BXGC0005131 Methyl 1-(1-propenylsulfinyl)propyl disulfide C7H14OS3 RJQFKDCPAKLDFD-GQCTYLIASA-N CCC(SSC)S(=O)\C=C\C InChI=1S/C7H14OS3/c1-4-6-11(8)7(5-2)10-9-3/h4,6-7H,5H2,1-3H3/b6-4+ 1-(methyldisulfanyl)-1-[(1E)-prop-1-ene-1-sulfinyl]propane 210.38 101415608 BXGC0005132 Ganoderic acid W C34H52O7 DIXZQXARJMRUPX-NDENLUEZSA-N CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O InChI=1S/C34H52O7/c1-19(11-10-12-20(2)30(38)39)24-17-28(41-22(4)36)34(9)29-23(13-16-33(24,34)8)32(7)15-14-27(40-21(3)35)31(5,6)26(32)18-25(29)37/h12,19,24-28,37H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12- (2Z)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid 572.77 131751368 BXGC0005133 Ganoderic acid V C32H48O6 KUXMNDKEYFTKBS-ODLFYWEKSA-N CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C32H48O6/c1-18(10-9-11-19(2)28(36)37)22-16-26(38-20(3)33)32(8)27-21(12-15-31(22,32)7)30(6)14-13-25(35)29(4,5)24(30)17-23(27)34/h11,18,22-24,26,34H,9-10,12-17H2,1-8H3,(H,36,37)/b19-11- (2Z)-6-[12-(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid 528.72 131751369 BXGC0005134 Antibiotic CJ 15544 C25H34O6 YHVXQLPNJVSDTP-UHFFFAOYSA-N CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(=O)C56O)C3(C)CCC2(C)CC1 InChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-19,21,26,28-29H,6-11H2,1-4H3 18,20,22-trihydroxy-9,12-dimethyl-6-(propan-2-yl)-14,16-dioxahexacyclo[16.3.1.0?,12.0?,?.013,21.01?,2?]docosa-1,5-dien-19-one 430.53 85181596 BXGC0005135 Antibiotic CP 412065 C25H34O6 IFVVQPINBOCQHT-UHFFFAOYSA-N CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(O)C56O)C3(C)CCC2(C)C=C1 InChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,7-8,12,15,17-21,26-29H,6,9-11H2,1-4H3 9,12-dimethyl-6-(propan-2-yl)-14,16-dioxahexacyclo[16.3.1.0?,12.0?,?.013,21.01?,2?]docosa-1,5,7-triene-18,19,20,22-tetrol 430.53 85226442 BXGC0005136 (??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside C15H22O8 UBOMSXSQLRMBSD-UHFFFAOYSA-N OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C15H22O8/c16-6-9(18)5-8-1-3-10(4-2-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,9,11-21H,5-7H2 2-[4-(2,3-dihydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 330.33 85232921 BXGC0005137 7-Hydroxydehydroglaucine C21H23NO5 XTYGTYHSWAJTPX-UHFFFAOYSA-N COC1=C(OC)C=C2C(=C1)C(O)=C1N(C)CCC3=CC(OC)=C(OC)C2=C13 InChI=1S/C21H23NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,23H,6-7H2,1-5H3 4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-ol 369.41 10317002 CHEMBL517328 BXGC0005138 Corchorusoside D C35H54O14 JDZAOLKPOCCARR-UHFFFAOYSA-N CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2C(O)CC2(C)C(CCC32O)C2=CC(=O)OC2)C1 InChI=1S/C35H54O14/c1-16-31(49-32-30(43)29(42)28(41)24(13-36)48-32)22(38)11-26(46-16)47-19-5-7-34(15-37)18(10-19)3-4-21-27(34)23(39)12-33(2)20(6-8-35(21,33)44)17-9-25(40)45-14-17/h9,16,18-24,26-32,36-39,41-44H,3-8,10-15H2,1-2H3 4-{11,17-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 698.79 85124732 BXGC0005139 Cyclocurcumin C21H20O6 IZLBLUIBVMGMIY-ZZXKWVIFSA-N COC1=C(O)C=CC(\C=C\C2=CC(=O)CC(O2)C2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C21H20O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h3-11,19,23-24H,12H2,1-2H3/b6-3+ 2-(4-hydroxy-3-methoxyphenyl)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydro-2H-pyran-4-one 368.38 69879809 CHEMBL4098368 BXGC0005140 Donhexocin C35H66O8 IRCFRVYGUCFTPA-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C(O)CCC(O)C(O)CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3 3-(2,8,13,14,17,18-hexahydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one 614.89 85270250 BXGC0005141 (??)-2-(3,4-Dihydroxyphenyl)-1,3-benzodioxole-5-carboxaldehyde C14H10O5 GVZIWSSFZNAGTN-UHFFFAOYSA-N OC1=C(O)C=C(C=C1)C1OC2=C(O1)C=C(C=O)C=C2 InChI=1S/C14H10O5/c15-7-8-1-4-12-13(5-8)19-14(18-12)9-2-3-10(16)11(17)6-9/h1-7,14,16-17H 2-(3,4-dihydroxyphenyl)-2H-1,3-benzodioxole-5-carbaldehyde 258.23 10377789 BXGC0005142 (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol 3-glucoside C35H56O6 XUUMFDUVFVNHSM-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)=C InChI=1S/C35H56O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,21-24,26-33,36-39H,2,7,10,12-19H2,1,3-6H3/b9-8+ 2-({14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 572.82 131751370 BXGC0005143 [6]-Dehydroshogaol C17H22O3 JLXKTAQNHHXFHL-OHFYBLQUSA-N CCCCC\C=C\C(=O)\C=C/C1=CC(OC)=C(O)C=C1 InChI=1S/C17H22O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-13,19H,3-6H2,1-2H3/b8-7+,11-9- (1Z,4E)-1-(4-hydroxy-3-methoxyphenyl)deca-1,4-dien-3-one 274.35 131751371 BXGC0005144 (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid C9H12O5 IVZLDVMNNVAWDA-QHHAFSJGSA-N C\C=C(/C=O)C(CC(O)=O)CC(O)=O InChI=1S/C9H12O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,5,7H,3-4H2,1H3,(H,11,12)(H,13,14)/b6-2+ 3-[(2Z)-1-oxobut-2-en-2-yl]pentanedioic acid 200.19 22394751 BXGC0005145 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid C9H14O5 FUMUSIMACHNZQF-QHHAFSJGSA-N C\C=C(/CO)C(CC(O)=O)CC(O)=O InChI=1S/C9H14O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,7,10H,3-5H2,1H3,(H,11,12)(H,13,14)/b6-2+ 3-[(2Z)-1-hydroxybut-2-en-2-yl]pentanedioic acid 202.2 101414422 BXGC0005146 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol C10H14O4 QGFJORGLNPWXMK-UHFFFAOYSA-N COC1=C(O)C=CC(CC(O)CO)=C1 InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 198.22 161566 BXGC0005147 Lepidine F C20H18N4O2 XQANLWORMFUCPG-UHFFFAOYSA-N OC1=CC=C(C(CC2=NC=CN2)=C1)C1=C(O)C=CC(CC2=NC=CN2)=C1 InChI=1S/C20H18N4O2/c25-15-2-3-16(14(11-15)12-20-23-7-8-24-20)17-9-13(1-4-18(17)26)10-19-21-5-6-22-19/h1-9,11,25-26H,10,12H2,(H,21,22)(H,23,24) 4-[2-hydroxy-5-(1H-imidazol-2-ylmethyl)phenyl]-3-(1H-imidazol-2-ylmethyl)phenol 346.38 100927768 BXGC0005148 Lepidine E C20H18N4O2 TYCLBPSZSGTWCX-UHFFFAOYSA-N OC1=C(OC2=CC=CC(CC3=NC=CN3)=C2)C=C(CC2=NC=CN2)C=C1 InChI=1S/C20H18N4O2/c25-17-5-4-15(13-20-23-8-9-24-20)11-18(17)26-16-3-1-2-14(10-16)12-19-21-6-7-22-19/h1-11,25H,12-13H2,(H,21,22)(H,23,24) 4-(1H-imidazol-2-ylmethyl)-2-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol 346.38 100927767 BXGC0005149 Apional C12H12O5 WTHYSOXPCHPBOG-ONEGZZNKSA-N COC1=C2OCOC2=C(OC)C(\C=C\C=O)=C1 InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10(15-2)12-11(9)16-7-17-12/h3-6H,7H2,1-2H3/b4-3+ (2E)-3-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal 236.22 9942770 BXGC0005150 7-Formyldehydrothalicsimidine C23H25NO6 JSQVAGZIQIKFIG-UHFFFAOYSA-N COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=C(OC)C3=C1C(N(C)CC3)=C2C=O InChI=1S/C23H25NO6/c1-24-8-7-12-18-19(22(29-5)23(30-6)21(12)28-4)14-10-17(27-3)16(26-2)9-13(14)15(11-25)20(18)24/h9-11H,7-8H2,1-6H3 4,5,14,15,16-pentamethoxy-10-methyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(16),2(7),3,5,8,13(17),14-heptaene-8-carbaldehyde 411.45 100952373 BXGC0005151 5,7-Dihydroxy-6-methoxyflavone 5-rhamnoside C22H22O9 NNXFUYOQDUBSHH-UHFFFAOYSA-N COC1=C(OC2OC(C)C(O)C(O)C2O)C2=C(OC(=CC2=O)C2=CC=CC=C2)C=C1O InChI=1S/C22H22O9/c1-10-17(25)18(26)19(27)22(29-10)31-21-16-12(23)8-14(11-6-4-3-5-7-11)30-15(16)9-13(24)20(21)28-2/h3-10,17-19,22,24-27H,1-2H3 7-hydroxy-6-methoxy-2-phenyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 430.4 74977829 BXGC0005152 Kanzonol Z C25H26O5 IOXLCTZITMJUKD-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC=C1O)C1OC2=C(C=CC3=C2C=CC(C)(C)O3)C(=O)C1O InChI=1S/C25H26O5/c1-14(2)5-6-15-13-16(7-9-19(15)26)23-22(28)21(27)18-8-10-20-17(24(18)29-23)11-12-25(3,4)30-20/h5,7-13,22-23,26,28H,6H2,1-4H3 5-hydroxy-4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),8,13-tetraen-6-one 406.47 131751372 BXGC0005153 Atroviridin C18H14O6 LPOCFPIHJNBUIN-UHFFFAOYSA-N CC1(C)OC2=C(O)C3=C(C(O)=C2C=C1)C(=O)C1=C(O3)C=CC(O)=C1 InChI=1S/C18H14O6/c1-18(2)6-5-9-13(20)12-14(21)10-7-8(19)3-4-11(10)23-17(12)15(22)16(9)24-18/h3-7,19-20,22H,1-2H3 5,8,12-trihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one 326.3 11267348 CHEMBL4218812 BXGC0005154 Kaempferol 4'-glucoside 7-rhamnoside C27H30O15 FYZRTNFFTKNBKH-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(38-9)40-12-6-13(29)16-14(7-12)41-25(22(35)19(16)32)10-2-4-11(5-3-10)39-27-24(37)21(34)18(31)15(8-28)42-27/h2-7,9,15,17-18,20-21,23-24,26-31,33-37H,8H2,1H3 3,5-dihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 594.52 74978093 BXGC0005155 (R)-Higenamine C16H17NO3 WZRCQWQRFZITDX-UHFFFAOYSA-N OC1=CC=C(CC2NCCC3=C2C=C(O)C(O)=C3)C=C1 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol 271.31 114840 CHEMBL19344 BXGC0005156 Calamensesquiterpinenol C15H24O2 DDUWSZBURGHFEW-UHFFFAOYSA-N CC1CCC2C11CC(C)(CC1O)C(=O)C2(C)C InChI=1S/C15H24O2/c1-9-5-6-10-13(2,3)12(17)14(4)7-11(16)15(9,10)8-14/h9-11,16H,5-8H2,1-4H3 10-hydroxy-2,6,6,8-tetramethyltricyclo[6.2.1.01,?]undecan-7-one 236.35 75250012 BXGC0005157 N2-Galacturonyl-L-lysine C12H22N2O8 HFIFPDNTHBGIPX-UHFFFAOYSA-N NCCCCC(NC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O InChI=1S/C12H22N2O8/c13-4-2-1-3-5(11(18)19)14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21) 6-[(5-amino-1-carboxypentyl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid 322.31 131751373 BXGC0005158 N6-Galacturonyl-L-lysine C12H22N2O8 CFQJLIHMLCPJQF-UHFFFAOYSA-N NC(CCCCNC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O InChI=1S/C12H22N2O8/c13-5(11(18)19)3-1-2-4-14-10-8(17)6(15)7(16)9(22-10)12(20)21/h5-10,14-17H,1-4,13H2,(H,18,19)(H,20,21) 6-[(5-amino-5-carboxypentyl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid 322.31 131751374 BXGC0005159 Semilepidinoside A C16H20N2O6 PVXWBKJKWJZGQJ-UHFFFAOYSA-N OCC1OC(OC2=CC=C(CC3=NC=CN3)C=C2)C(O)C(O)C1O InChI=1S/C16H20N2O6/c19-8-11-13(20)14(21)15(22)16(24-11)23-10-3-1-9(2-4-10)7-12-17-5-6-18-12/h1-6,11,13-16,19-22H,7-8H2,(H,17,18) 2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol 336.34 131751375 BXGC0005160 Semilepidinoside B C17H22N2O7 ASPNXCICLVYQCJ-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CC2=NC=CN2)=C1 InChI=1S/C17H22N2O7/c1-24-11-6-9(7-13-18-4-5-19-13)2-3-10(11)25-17-16(23)15(22)14(21)12(8-20)26-17/h2-6,12,14-17,20-23H,7-8H2,1H3,(H,18,19) 2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)-2-methoxyphenoxy]oxane-3,4,5-triol 366.37 131751376 BXGC0005161 (1R,2R,4S)-1,8-Epoxy-p-menthan-2-ol glucoside C16H28O7 NWZYTZHMCGWGOF-UHFFFAOYSA-N CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3 2-(hydroxymethyl)-6-({1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)oxane-3,4,5-triol 332.39 73815050 BXGC0005162 Methylpyrazine C5H6N2 CAWHJQAVHZEVTJ-UHFFFAOYSA-N CC1=CN=CC=N1 InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3 2-methylpyrazine 94.11 7976 CHEMBL479791 BXGC0005163 1-Methylpyrrole C5H7N OXHNLMTVIGZXSG-UHFFFAOYSA-N CN1C=CC=C1 InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 1-methyl-1H-pyrrole 81.12 7304 MR3 CHEMBL1234459 BXGC0005164 6-Methylquinoline C10H9N LUYISICIYVKBTA-UHFFFAOYSA-N CC1=CC2=C(C=C1)N=CC=C2 InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3 6-methylquinoline 143.19 7059 CHEMBL1412508 BXGC0005165 4-Methylthiazole C4H5NS QMHIMXFNBOYPND-UHFFFAOYSA-N CC1=CSC=N1 InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3 4-methyl-1,3-thiazole 99.15 12748 50016815 CHEMBL1566946 BXGC0005166 5-Methylthiazole C4H5NS RLYUNPNLXMSXAX-UHFFFAOYSA-N CC1=CN=CS1 InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3 5-methyl-1,3-thiazole 99.15 137980 BXGC0005167 2-Methylthiophene C5H6S XQQBUAPQHNYYRS-UHFFFAOYSA-N CC1=CC=CS1 InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3 2-methylthiophene 98.17 11126 BXGC0005168 3-Methylthiophene C5H6S QENGPZGAWFQWCZ-UHFFFAOYSA-N CC1=CSC=C1 InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3 3-methylthiophene 98.17 12024 BXGC0005169 4-Phenylpyridine C11H9N JVZRCNQLWOELDU-UHFFFAOYSA-N C1=CC=C(C=C1)C1=CC=NC=C1 InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H 4-phenylpyridine 155.2 13651 5SH 50121955 CHEMBL109074 BXGC0005170 Pacific Ciguatoxin 4A C60H84O16 QFYRPKKCVYDHFZ-KHGXCJAJSA-N CC1C(C)C2(CCCO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C=C InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)6 (29Z)-16-[(1Z)-buta-1,3-dien-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.03,2?.0?,2?.0?,22.01?,2?.012,1?.03?,??.03?,??.03?,?2.0??,??.0?2,??]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19,48,59-t 1061.3 131751377 BXGC0005171 [8]-Dehydroshogaol C19H26O3 WTJRJJFXDZXSLU-LTCRFSFDSA-N CCCCCCC\C=C\C(=O)\C=C/C1=CC(OC)=C(O)C=C1 InChI=1S/C19H26O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-15,21H,3-8H2,1-2H3/b10-9+,13-11- (1Z,4E)-1-(4-hydroxy-3-methoxyphenyl)dodeca-1,4-dien-3-one 302.41 131751378 BXGC0005172 [10]-Dehydroshogaol C21H30O3 SNJCFSROVQPPGS-UDPMFAINSA-N CCCCCCCCC\C=C\C(=O)\C=C/C1=CC(OC)=C(O)C=C1 InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-17,23H,3-10H2,1-2H3/b12-11+,15-13- (1Z,4E)-1-(4-hydroxy-3-methoxyphenyl)tetradeca-1,4-dien-3-one 330.46 131751379 BXGC0005173 1,7-bis(4-hydroxyphenyl)-5-hydroxy-4,6-hepadien-3-one C38H36O8 MVZDRCCZQFBTNS-VUNFZNKKSA-N O\C(\C=C\C1=CC=C(O)C=C1)=C/C(=O)CCC1=CC=C(O)C=C1.OC1=CC=C(CCC(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1 InChI=1S/2C19H18O4/c2*20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2;1-5,7-11,13,20-22H,6,12H2/b11-5+;11-5+,18-13- (1E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione; (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one 620.69 BXGC0005174 2-Acetylfuran C6H6O2 IEMMBWWQXVXBEU-UHFFFAOYSA-N CC(=O)C1=CC=CO1 InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 1-(furan-2-yl)ethan-1-one 110.11 14505 BXGC0005175 4-(2-Furanyl)-3-buten-2-one C8H8O2 GBKGJMYPQZODMI-PLNGDYQASA-N CC(=O)\C=C/C1=CC=CO1 InChI=1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4- (3Z)-4-(furan-2-yl)but-3-en-2-one 136.15 1549522 BXGC0005176 2-Acetyl-5-methylthiophene C7H8OS YOSDTJYMDAEEAZ-UHFFFAOYSA-N CC(=O)C1=CC=C(C)S1 InChI=1S/C7H8OS/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 1-(5-methylthiophen-2-yl)ethan-1-one 140.2 83655 BXGC0005177 2-Acetylthiophene C6H6OS WYJOVVXUZNRJQY-UHFFFAOYSA-N CC(=O)C1=CC=CS1 InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3 1-(thiophen-2-yl)ethan-1-one 126.18 6920 50376211 CHEMBL401911 BXGC0005178 Methyl salicylate glucoside C14H18O8 ONKIQNFPVXNOBV-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C14H18O8/c1-20-13(19)7-4-2-3-5-8(7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3 methyl 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate 314.29 4405844 BXGC0005179 Methyl salicylate O-[rhamnosyl-(1->6)-glucoside] C20H28O12 CTLIPTKQWTWERE-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(32-11)31-10-6-4-3-5-9(10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3 methyl 2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzoate 460.43 131751380 BXGC0005180 Melilotocarpan A C17H16O5 YHSXPHNOIMTWTH-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=C(C=CC(OC)=C3O)C1O2 InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-17-11(16(12)22-14(10)7-9)5-6-13(20-2)15(17)18/h3-7,12,16,18H,8H2,1-2H3 5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaen-6-ol 300.31 4484393 BXGC0005181 D-Ribose C5H10O5 PYMYPHUHKUWMLA-LMVFSUKVSA-N OC[C@@H](O)[C@@H](O)[C@@H](O)C=O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol 150.13 5311110 RB5 BXGC0005182 Sennoside E C44H38O23 WCXZMEMQOKTKSI-WENVHRLESA-N [H][C@@]1(C2=CC(=CC(O)=C2C(=O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C(O)=O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,3 (9R)-9-[(9R)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dih 934.76 131751381 BXGC0005183 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol C17H14O6 GFZFUVWXGQWUGX-ZICOWINBSA-N OC1=C(O)C=C(\C=C\OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C17H14O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-10,18-21H/b6-3+,8-7+ (E)-2-(3,4-dihydroxyphenyl)ethenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 314.29 14353342 BXGC0005184 Artocarpetin B C22H22O6 AGQBGLZQKDLJAR-UHFFFAOYSA-N COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=C(OC)C=C(O)C=C1 InChI=1S/C22H22O6/c1-12(2)5-7-15-19(27-4)10-16(24)21-17(25)11-20(28-22(15)21)14-8-6-13(23)9-18(14)26-3/h5-6,8-11,23-24H,7H2,1-4H3 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 382.41 15231525 BXGC0005185 (4R,5S,7R,11S)-11,12-Dihydroxy-1(10)-spirovetiven-2-one 11-glucoside C21H34O8 UQEPDFZSKJICHS-UHFFFAOYSA-N CC1CC(=O)C=C(C)C11CCC(C1)C(C)(CO)OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H34O8/c1-11-6-14(24)7-12(2)21(11)5-4-13(8-21)20(3,10-23)29-19-18(27)17(26)16(25)15(9-22)28-19/h6,12-13,15-19,22-23,25-27H,4-5,7-10H2,1-3H3 2-(1-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one 414.49 131751382 BXGC0005186 (Z)-4',6-Dihydroxyaurone C15H10O4 KEZLDSPIRVZOKZ-AUWJEWJLSA-N OC1=CC=C(\C=C2/OC3=C(C=CC(O)=C3)C2=O)C=C1 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7- (2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one 254.24 5281254 50180260 CHEMBL426110 BXGC0005187 5,6,7,8-Tetrahydroquinoxaline C8H10N2 XCZPDOCRSYZOBI-UHFFFAOYSA-N C1CCC2=C(C1)N=CC=N2 InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h5-6H,1-4H2 5,6,7,8-tetrahydroquinoxaline 134.18 36822 CHEMBL3182352 BXGC0005188 Trimethylthiazole C6H9NS BAMPVSWRQZNDQC-UHFFFAOYSA-N CC1=NC(C)=C(C)S1 InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3 trimethyl-1,3-thiazole 127.21 61653 BXGC0005189 Betavulgarin C17H12O6 NDVRQFZUJRMKKP-UHFFFAOYSA-N COC1=C2OCOC2=CC2=C1C(=O)C(=CO2)C1=CC=CC=C1O InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-10(15(14)19)9-4-2-3-5-11(9)18/h2-7,18H,8H2,1H3 7-(2-hydroxyphenyl)-9-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 312.27 442668 BXGC0005190 Protoprimulagenin A 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide] C54H86O23 PDEIVZBSQXMHKN-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(OC2OC2CCC3(C)C(CCC4(C)C3CCC35OCC6(CCC(C)(C)CC36)C(=O)CC45C)C2(C)C)C(O)=O)C(O)C(O)C1O InChI=1S/C54H86O23/c1-22-30(58)33(61)35(63)44(70-22)76-41-37(65)40(75-46-38(66)39(32(60)24(20-56)72-46)74-45-36(64)34(62)31(59)23(19-55)71-45)42(43(67)68)77-47(41)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28( 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,1?.0?,1?.0?,1?.0?,13]tetracosan-10-yl}oxy)-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan- 1103.25 131751383 BXGC0005191 Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] C60H98O26 GVPGCVCHXXHJLC-UHFFFAOYSA-N CC1OC(OC2C(C)OC(OC3C(O)C(OC4OC(C)C(O)C(O)C4O)C(OC4C(O)C(O)C(OC4OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(C)CC58)C(O)CC67C)C4(C)C)C(O)=O)OC3CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C60H98O26/c1-23-32(63)34(65)39(70)49(77-23)82-43-25(3)79-51(41(72)38(43)69)83-44-26(21-61)80-52(47(42(44)73)85-50-40(71)35(66)33(64)24(2)78-50)86-46-37(68)36(67)45(48(74)75)84-53(46)81-31-13-14-56(8)27(55(31,6)7)11-15-57(9)28(56)12-16-60-29-19-54 5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2. 1235.4 131751384 BXGC0005192 (Z)-4',6-Dihydroxyaurone 6-glucoside C21H20O9 GVRZCIYFKOQSQL-CHHVJCJISA-N OCC1OC(OC2=CC3=C(C=C2)C(=O)\C(O3)=C\C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-12-5-6-13-14(8-12)29-15(17(13)24)7-10-1-3-11(23)4-2-10/h1-8,16,18-23,25-27H,9H2/b15-7- (2Z)-2-[(4-hydroxyphenyl)methylidene]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one 416.38 131751385 BXGC0005193 2-(Methylthio)benzothiazole C8H7NS2 UTBVIMLZIRIFFR-UHFFFAOYSA-N CSC1=NC2=CC=CC=C2S1 InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 2-(methylsulfanyl)-1,3-benzothiazole 181.28 11989 CHEMBL1303065 BXGC0005194 4-Deoxyannoreticuin C35H64O6 JHKNWORCLXKZFL-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCCCC1=CC(C)OC1=O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-18-23-31(37)33-25-26-34(41-33)32(38)24-19-14-17-22-30(36)21-16-13-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3 3-{7,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5-methyl-2,5-dihydrofuran-2-one 580.88 74394480 BXGC0005195 (15a,20R)-Dihydroxypregn-4-en-3-one 20-[glucosyl-(1->4)-6-acetyl-glucoside] C35H54O14 UXRVDKWULKVYPG-UHFFFAOYSA-N CC(OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3 [4,5-dihydroxy-6-(1-{12-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-14-yl}ethoxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate 698.79 85220526 BXGC0005196 Sapiol C34H70O OULAJFUGPPVRBK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C34H70O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35/h35H,2-34H2,1H3 tetratriacontan-1-ol 494.92 185639 BXGC0005197 5-Methylquinoxaline C9H8N2 CQLOYHZZZCWHSG-UHFFFAOYSA-N CC1=C2N=CC=NC2=CC=C1 InChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3 5-methylquinoxaline 144.17 61670 CHEMBL3182614 BXGC0005198 N-(4-hydroxyphenyl)ethoxycarbothioamide C9H11NO2S PUWHCBBKAJGINR-UHFFFAOYSA-N CCOC(=S)NC1=CC=C(O)C=C1 InChI=1S/C9H11NO2S/c1-2-12-9(13)10-7-3-5-8(11)6-4-7/h3-6,11H,2H2,1H3,(H,10,13) N-(4-hydroxyphenyl)ethoxycarbothioamide 197.25 85834720 BXGC0005199 Isomaltol C6H6O3 HPIGCVXMBGOWTF-UHFFFAOYSA-N CC(=O)C1=C(O)C=CO1 InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3 1-(3-hydroxyfuran-2-yl)ethan-1-one 126.11 18898 BXGC0005200 15-Nonacosanol C29H60O KENDAPSPCLAHAG-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC InChI=1S/C29H60O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3 nonacosan-15-ol 424.79 18459409 BXGC0005201 Camelliol A C30H50O HRQSDUTTZIHWJQ-UFFVCSGVSA-N C\C(CCC1C(C)=CCC(O)C1(C)C)=C/CCC1=C(C)CCC2(C)CCC(C)(C)CC12 InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,13,25-27,31H,9,11-12,14-20H2,1-8H3/b21-10+ 5-[(3E)-6-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylhex-3-en-1-yl]-4,6,6-trimethylcyclohex-3-en-1-ol 426.72 131751386 BXGC0005202 Pondaplin C14H14O3 WPMGVJJSBNXOQS-XGBXBTFKSA-N C\C1=C\COC2=CC=C(C=C2)\C=C/C(=O)OC1 InChI=1S/C14H14O3/c1-11-8-9-16-13-5-2-12(3-6-13)4-7-14(15)17-10-11/h2-8H,9-10H2,1H3/b7-4-,11-8- (4Z,9Z)-5-methyl-2,7-dioxabicyclo[9.2.2]pentadeca-1(13),4,9,11,14-pentaen-8-one 230.26 100930994 BXGC0005203 Anigorootin C38H22O6 YOXXPZVESHZYHK-UHFFFAOYSA-N OC12OC3=C4C5C1C1=C(OC5(O)C(=O)C5=C(C=CC(C=C3)=C45)C3=CC=CC=C3)C=CC3=C1C(C2=O)=C(C=C3)C1=CC=CC=C1 InChI=1S/C38H22O6/c39-35-29-23(19-7-3-1-4-8-19)15-11-21-13-17-25-31(27(21)29)33-34-32-26(43-37(33,35)41)18-14-22-12-16-24(20-9-5-2-6-10-20)30(28(22)32)36(40)38(34,42)44-25/h1-18,33-34,41-42H 1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.11?,1?.03,12.0?,11.013,2?.01?,2?.01?,2?]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione 574.58 78200663 BXGC0005204 Annoglacin A C37H68O7 HVFIEGOJQDOBGC-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-14-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-12-11-13-16-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3 5-methyl-3-{2,10,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one 624.93 85124381 BXGC0005205 Isomucronulatol C17H18O5 NQRBAPDEZYMKFL-UHFFFAOYSA-N COC1=C(OC)C(O)=C(C=C1)C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3 3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol 302.32 602152 BXGC0005206 15-Nonacosanone C29H58O FVKQALGTGOKSSK-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCC InChI=1S/C29H58O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 nonacosan-15-one 422.77 75997 BXGC0005207 2,2,4,4,-Tetramethyl-6-(1-oxopropyl)-1,3,5-cyclohexanetrione C13H18O4 IZVWNTVILPFEDY-UHFFFAOYSA-N CCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O InChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h8H,6H2,1-5H3 2,2,4,4-tetramethyl-6-propanoylcyclohexane-1,3,5-trione 238.28 100958560 BXGC0005208 Neoacrimarine K C31H29NO9 XRRKNHPPSZSNHE-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2C)C(C2C(OC3=C2C2=C(C=C3)C=CC(=O)O2)C(C)(C)O)=C(OC)C=C1O InChI=1S/C31H29NO9/c1-31(2,36)30-24(23-17(40-30)10-7-14-8-12-20(34)41-28(14)23)22-19(38-5)13-16(33)21-26(22)32(3)25-15(27(21)35)9-11-18(37-4)29(25)39-6/h7-13,24,30,33,36H,1-6H3 1-hydroxy-4-[8-(2-hydroxypropan-2-yl)-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl]-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one 559.56 10626660 BXGC0005209 Avenanthramide L C18H15NO5 FRNDILDQFSAXAR-ZPUQHVIOSA-N OC(=O)C1=C(NC(=O)\C=C\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1 InChI=1S/C18H15NO5/c20-13-7-5-12(6-8-13)3-1-2-4-17(22)19-16-10-9-14(21)11-15(16)18(23)24/h1-11,20-21H,(H,19,22)(H,23,24)/b3-1+,4-2+ 5-hydroxy-2-[(2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienamido]benzoic acid 325.32 101688490 BXGC0005210 Triticusterol C29H48O QLDNWJOJCDIMKK-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3 InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3 (2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 412.69 23527400 BXGC0005211 Camelliol C C30H50O CIDHBCQEXDUWEB-IVWMLIKNSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CCC1C(C)=CCC(O)C1(C)C InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18-,26-15- 4,6,6-trimethyl-5-[(3Z,7E,11Z)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl]cyclohex-3-en-1-ol 426.72 131751388 BXGC0005212 (E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one C13H18O2 FBIJIFHUILHPFS-AATRIKPKSA-N CC(=O)\C=C\CC(C)(C)C1=CC=C(C)O1 InChI=1S/C13H18O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h5-8H,9H2,1-4H3/b6-5+ (3E)-6-methyl-6-(5-methylfuran-2-yl)hept-3-en-2-one 206.28 21767560 BXGC0005213 2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione C14H20O4 OGXHJIPDGPTYKY-UHFFFAOYSA-N CCCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O InChI=1S/C14H20O4/c1-6-7-8(15)9-10(16)13(2,3)12(18)14(4,5)11(9)17/h9H,6-7H2,1-5H3 6-butanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione 252.31 68361950 BXGC0005214 (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide C28H42O8 AYSGOPOJGPEGSU-UHFFFAOYSA-N CC1=C(CO)C(=O)OC(C1)C(C)(O)C1CCC2(O)C3CC(O)C4(O)CCCC(=O)C4(C)C3CCC12C InChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3 6-(1-hydroxy-1-{7,8,11-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}ethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one 506.63 78385401 BXGC0005215 (4beta,5beta,6beta,14beta,15alpha,20S,22R)-5,6-Epoxy-4,14,15-trihydroxy-1-oxowitha-2,24-dienolide C28H38O7 TUSMTCBTWSKFRH-UHFFFAOYSA-N CC(C1CC(O)C2(O)C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C)C1CC(C)=C(C)C(=O)O1 InChI=1S/C28H38O7/c1-13-10-19(34-24(32)14(13)2)15(3)17-11-22(31)27(33)18-12-23-28(35-23)21(30)7-6-20(29)26(28,5)16(18)8-9-25(17,27)4/h6-7,15-19,21-23,30-31,33H,8-12H2,1-5H3 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-6,12,13-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-4-en-3-one 486.6 78384890 BXGC0005216 9-Hydroxydecanoic acid C10H20O3 UOQXHXSPGSKEGI-UHFFFAOYSA-N CC(O)CCCCCCCC(O)=O InChI=1S/C10H20O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13) 9-hydroxydecanoic acid 188.26 4575239 CHEMBL1093740 BXGC0005217 Di-2-propenyl tetrasulfide C6H10S4 RMKCQUWJDRTEHE-UHFFFAOYSA-N C=CCSSSSCC=C InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2 bis(prop-2-en-1-yl)tetrasulfane 210.4 75552 CHEMBL1947232 BXGC0005218 (3beta,4alpha,5alpha)-4-Methylergosta-8,14,24(28)-trien-3-ol C29H46O HLAWVOWADPNAGN-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3 InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3 (2S,5S,6S,7S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),11-dien-5-ol 410.67 4489455 BXGC0005219 Camelliol B C30H52O KIXZDOGILWAHJH-FOKLQQMPSA-N CC(CCCO)C(CC\C(C)=C\CCC1=C(C)CCC2(C)CCC(C)(C)CC12)=C(C)C InChI=1S/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+ (8E)-11-(2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol 428.73 131751389 BXGC0005220 Arsenobetaine C5H11AsO2 SPTHHTGLGVZZRH-UHFFFAOYSA-N C[As+](C)(C)CC([O-])=O InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 2-(trimethylarsaniumyl)acetate 178.06 47364 3Q7 CHEMBL2448348 BXGC0005221 Coagulin R 3-glucoside C34H48O11 BVSRDECOTMKNFS-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C1(C)OC23CCC1(O)C2(C)CCC1C3CC=C2CC(CC(=O)C12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C34H48O11/c1-16-12-24(44-28(40)17(16)2)32(5)34(41)11-10-33(45-32)21-7-6-18-13-19(42-29-27(39)26(38)25(37)22(15-35)43-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41H,7-15H2,1-5H3 16-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-15-hydroxy-10,14,16-trimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[13.2.2.01,1?.02,11.0?,1?]nonadec-4-en-9-one 632.74 73208739 BXGC0005222 Dimethyl diselenide C2H6Se2 VLXBWPOEOIIREY-UHFFFAOYSA-N C[Se][Se]C InChI=1S/C2H6Se2/c1-3-4-2/h1-2H3 (methyldiselanyl)methane 187.99 23496 BXGC0005223 Lyciumoside VIII C32H54O13 ISGIJSAAZOHCAE-DBWZVHPFSA-N C\C(CC\C=C(/C)C(O)C\C=C(\C)COC1OC(CO)C(O)C(O)C1O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C32H54O13/c1-6-32(5,45-31-29(41)27(39)25(37)23(16-34)44-31)14-8-10-18(2)9-7-11-20(4)21(35)13-12-19(3)17-42-30-28(40)26(38)24(36)22(15-33)43-30/h6,10-12,21-31,33-41H,1,7-9,13-17H2,2-5H3/b18-10+,19-12-,20-11+ 2-{[(2Z,6E,10E)-5-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 646.76 131751390 BXGC0005224 Avenanthramide 2 C18H17NO7 YDAKMIMUVCLFIN-GQCTYLIASA-N COC1=C(O)C=CC(\C=C\C(\O)=N/C2=CC(OC)=C(O)C=C2C(O)=O)=C1 InChI=1S/C18H17NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9,20-21H,1-2H3,(H,19,22)(H,23,24)/b6-4+ 5-hydroxy-2-[(E)-[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino]-4-methoxybenzoic acid 359.33 101228785 BXGC0005225 Dimethyl selenide C2H6Se RVIXKDRPFPUUOO-UHFFFAOYSA-N C[Se]C InChI=1S/C2H6Se/c1-3-2/h1-2H3 (methylselanyl)methane 109.03 11648 BXGC0005226 (3alpha,20R,24Z)-3-Hydroxy-21-oxoeupha-8,24-dien-26-oic acid C30H46O4 VYZGQLBKGMFPIP-UWVJOHFNSA-N C\C(=C\CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)C(O)=O InChI=1S/C30H46O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24-25,32H,7,9-17H2,1-6H3,(H,33,34)/b19-8- (2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-7-oxohept-2-enoic acid 470.68 131751391 BXGC0005227 Schottenol C29H50O YSKVBPGQYRAUQO-BSTNUWHUSA-N [H][C@@]12CC=C3C4CC[C@H]([C@H](C)CC[C@H](CC)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1 (2S,5S,7S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 414.71 131751392 BXGC0005228 1,8-Epoxy-p-menthan-4-ol glucoside C16H28O7 XFTUHHQPFOUYRF-UHFFFAOYSA-N CC1(C)OC2(C)CCC1(CC2)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O7/c1-14(2)16(6-4-15(3,23-14)5-7-16)22-13-12(20)11(19)10(18)9(8-17)21-13/h9-13,17-20H,4-8H2,1-3H3 2-(hydroxymethyl)-6-({1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}oxy)oxane-3,4,5-triol 332.39 85266295 BXGC0005229 (2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside C16H30O9 YTJFEBUQZTULAC-UHFFFAOYSA-N CC(C)(O)C(O)CCC(=C)C(CO)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H30O9/c1-8(4-5-11(19)16(2,3)23)9(6-17)24-15-14(22)13(21)12(20)10(7-18)25-15/h9-15,17-23H,1,4-7H2,2-3H3 2-(hydroxymethyl)-6-[(1,6,7-trihydroxy-7-methyl-3-methylideneoctan-2-yl)oxy]oxane-3,4,5-triol 366.4 85242164 BXGC0005230 (2xi,6xi)-7-Methyl-3-methylene-1,2,6,7-octanetetrol C10H20O4 GGDOZDCNLKHEMH-UHFFFAOYSA-N CC(C)(O)C(O)CCC(=C)C(O)CO InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h8-9,11-14H,1,4-6H2,2-3H3 7-methyl-3-methylideneoctane-1,2,6,7-tetrol 204.26 15382184 BXGC0005231 2,6-Dimethyl-7-octene-1,6-diol 8-O-glucoside C16H30O7 BTUZVFURXAOVBC-UHFFFAOYSA-N CC(CCCC(C)(O)C=C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C16H30O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,10-15,17-21H,1,5-9H2,2-3H3 2-[(6-hydroxy-2,6-dimethyloct-7-en-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 334.41 85197903 BXGC0005232 (1S,2S,4R,5S,7S)-2,5,7-Fenchanetriol 2-O-b-D-glucoside C16H28O8 QSWGTHMJOKIYMV-UHFFFAOYSA-N CC1(C)C2C(O)CC(C)(C2O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O8/c1-15(2)8-6(18)4-16(3,12(8)22)14(15)24-13-11(21)10(20)9(19)7(5-17)23-13/h6-14,17-22H,4-5H2,1-3H3 2-({5,7-dihydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 348.39 131751393 BXGC0005233 (1R,2R,4S,6R)-2,6-Fenchanediol 2-O-b-D-glucoside C16H28O7 ZXTOJNKDXKFQAG-UHFFFAOYSA-N CC1(C)C2CC(O)C(C)(C2)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O7/c1-15(2)7-4-9(18)16(3,5-7)14(15)23-13-12(21)11(20)10(19)8(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3 2-({6-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 332.39 85266294 BXGC0005234 (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside C16H28O7 LDPSEQUXUZQNEM-UHFFFAOYSA-N CC1(C)C2CC(C)(CC2O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3 2-({5-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 332.39 85232976 BXGC0005235 (1R,3S,4S,6R)-6,9-Dihydroxyfenchone 6-O-b-D-glucoside C16H26O8 QZAWDTYMSDWVFW-UHFFFAOYSA-N CC1(CO)C2CC(OC3OC(CO)C(O)C(O)C3O)C(C)(C2)C1=O InChI=1S/C16H26O8/c1-15-4-7(16(2,6-18)14(15)22)3-9(15)24-13-12(21)11(20)10(19)8(5-17)23-13/h7-13,17-21H,3-6H2,1-2H3 3-(hydroxymethyl)-1,3-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one 346.37 85160606 BXGC0005236 (1S,3S,4R)-9,10-Dihydroxyfenchone 10-O-b-D-glucoside C16H26O8 VOSKDOKSPQKSPY-UHFFFAOYSA-N CC1(CO)C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O InChI=1S/C16H26O8/c1-15(6-18)8-2-3-16(4-8,14(15)22)7-23-13-12(21)11(20)10(19)9(5-17)24-13/h8-13,17-21H,2-7H2,1H3 3-(hydroxymethyl)-3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one 346.37 85241696 BXGC0005237 (1R,4R,5S)-5-Hydroxyfenchone glucoside C16H26O7 WZIIAEDQDFVGCF-UHFFFAOYSA-N CC1(C)C2CC(C)(CC2OC2OC(CO)C(O)C(O)C2O)C1=O InChI=1S/C16H26O7/c1-15(2)7-4-16(3,14(15)21)5-8(7)22-13-12(20)11(19)10(18)9(6-17)23-13/h7-13,17-20H,4-6H2,1-3H3 1,3,3-trimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one 330.37 73815120 BXGC0005238 (1R,4S,6R)-6-Hydroxyfenchone glucoside C16H26O7 NSQBEKJIIBBOAS-UHFFFAOYSA-N CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C(C)(C2)C1=O InChI=1S/C16H26O7/c1-15(2)7-4-9(16(3,5-7)14(15)21)23-13-12(20)11(19)10(18)8(6-17)22-13/h7-13,17-20H,4-6H2,1-3H3 1,3,3-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one 330.37 73815122 BXGC0005239 (1S,4R)-10-Hydroxyfenchone glucoside C16H26O7 WERYFGDRRGZFRG-UHFFFAOYSA-N CC1(C)C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O InChI=1S/C16H26O7/c1-15(2)8-3-4-16(5-8,14(15)21)7-22-13-12(20)11(19)10(18)9(6-17)23-13/h8-13,17-20H,3-7H2,1-2H3 3,3-dimethyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one 330.37 85257992 BXGC0005240 Absindiol C15H22O4 IBIJTDJAWRYXRF-UHFFFAOYSA-N CC1C2C(OC1=O)C1C(CC(O)C1=C)C(C)CC2O InChI=1S/C15H22O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h6,8-14,16-17H,2,4-5H2,1,3H3 4,8-dihydroxy-3,6-dimethyl-9-methylidene-dodecahydroazuleno[4,5-b]furan-2-one 266.33 131751394 BXGC0005241 trans-p-Menthane-7,8-diol 7-glucoside C16H30O7 IJJKRFDBPRPLQQ-UHFFFAOYSA-N CC(C)(O)C1CCC(COC2OC(CO)C(O)C(O)C2O)CC1 InChI=1S/C16H30O7/c1-16(2,21)10-5-3-9(4-6-10)8-22-15-14(20)13(19)12(18)11(7-17)23-15/h9-15,17-21H,3-8H2,1-2H3 2-(hydroxymethyl)-6-{[4-(2-hydroxypropan-2-yl)cyclohexyl]methoxy}oxane-3,4,5-triol 334.41 85282291 BXGC0005242 trans-p-Menthane-7,8-diol 8-glucoside C16H30O7 KMNHZNJPIOZBEM-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)CC1 InChI=1S/C16H30O7/c1-16(2,10-5-3-9(7-17)4-6-10)23-15-14(21)13(20)12(19)11(8-18)22-15/h9-15,17-21H,3-8H2,1-2H3 2-(hydroxymethyl)-6-({2-[4-(hydroxymethyl)cyclohexyl]propan-2-yl}oxy)oxane-3,4,5-triol 334.41 85160302 BXGC0005243 (3beta,16alpha)-7-Baurene-3,16-diol C30H50O2 RSBGODIKJNCIHA-UHFFFAOYSA-N CC1CCC2(C)C(O)CC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)21-9-10-22-26(3,4)23(31)13-15-27(22,5)20(21)12-16-29(30,7)25(28)19(18)2/h9,18-20,22-25,31-32H,10-17H2,1-8H3 4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8-diol 442.72 131751395 BXGC0005244 Lucidumol A C30H48O4 LVGCWXNRZNCAJG-UHFFFAOYSA-N CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C30H48O4/c1-18(9-10-24(33)27(4,5)34)19-11-16-30(8)25-20(12-15-29(19,30)7)28(6)14-13-23(32)26(2,3)22(28)17-21(25)31/h18-19,22,24,33-34H,9-17H2,1-8H3 14-(5,6-dihydroxy-6-methylheptan-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-ene-5,9-dione 472.7 75596296 BXGC0005245 Ganoderic acid beta C30H44O6 NJZMSAAKSXZIEC-LICLKQGHSA-N CC(CC\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21-22,31,33H,8-9,11-15H2,1-7H3,(H,35,36)/b17-10+ (2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid 500.67 131751396 BXGC0005246 8,12-Epoxy-4(15),7,11-eudesmatrien-1-one C15H18O2 AKNPMCISDQNRFC-UHFFFAOYSA-N CC1=COC2=C1CC1C(=C)CCC(=O)C1(C)C2 InChI=1S/C15H18O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h8,12H,1,4-7H2,2-3H3 3,8a-dimethyl-5-methylidene-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-8-one 230.3 131751397 BXGC0005247 trans-10-Hydroxylinalyl oxide 7-glucoside C16H28O8 QSBRHMSGMHEVKB-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C=C InChI=1S/C16H28O8/c1-4-16(8-18)6-5-10(23-16)15(2,3)24-14-13(21)12(20)11(19)9(7-17)22-14/h4,9-14,17-21H,1,5-8H2,2-3H3 2-({2-[5-ethenyl-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 348.39 85189026 BXGC0005248 trans-1,2,10-Trihydroxydihydrolinalyl oxide 7-glucoside C16H30O10 RYNMENUEBZLOQZ-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(CO)(O1)C(O)CO InChI=1S/C16H30O10/c1-15(2,10-3-4-16(7-19,25-10)9(20)6-18)26-14-13(23)12(22)11(21)8(5-17)24-14/h8-14,17-23H,3-7H2,1-2H3 2-({2-[5-(1,2-dihydroxyethyl)-5-(hydroxymethyl)oxolan-2-yl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 382.4 85225480 BXGC0005249 Pogostol C15H26O VYOZKWKETGHHDW-UHFFFAOYSA-N CC1CCC2C1CC(CCC2(C)O)C(C)=C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h11-14,16H,1,5-9H2,2-4H3 1,4-dimethyl-7-(prop-1-en-2-yl)-decahydroazulen-4-ol 222.37 5320651 BXGC0005250 Grevilline B C18H12O7 MCSQVSPITLWUGY-RIYZIHGNSA-N OC1=CC=C(C=C1)C1=C(O)C(=O)O\C(=C\C2=CC(O)=C(O)C=C2)C1=O InChI=1S/C18H12O7/c19-11-4-2-10(3-5-11)15-16(22)14(25-18(24)17(15)23)8-9-1-6-12(20)13(21)7-9/h1-8,19-21,23H/b14-8+ (6E)-6-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxy-4-(4-hydroxyphenyl)-5,6-dihydro-2H-pyran-2,5-dione 340.28 BXGC0005251 Glycylalanylprolylmethionylphenylalanylvalinamide C29H45N7O6S WSOXREPRCVQMSJ-UHFFFAOYSA-N CSCCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(N)=O InChI=1S/C29H45N7O6S/c1-17(2)24(25(31)38)35-27(40)21(15-19-9-6-5-7-10-19)34-26(39)20(12-14-43-4)33-28(41)22-11-8-13-36(22)29(42)18(3)32-23(37)16-30/h5-7,9-10,17-18,20-22,24H,8,11-16,30H2,1-4H3,(H2,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,40) 2-{2-[2-({1-[2-(2-aminoacetamido)propanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide 619.78 44208910 BXGC0005252 Glycylserylprolylmethionylphenylalanylvalinamide C29H45N7O7S CVXWKHQDFPDLTM-UHFFFAOYSA-N CSCCC(NC(=O)C1CCCN1C(=O)C(CO)NC(=O)CN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(N)=O InChI=1S/C29H45N7O7S/c1-17(2)24(25(31)39)35-27(41)20(14-18-8-5-4-6-9-18)34-26(40)19(11-13-44-3)33-28(42)22-10-7-12-36(22)29(43)21(16-37)32-23(38)15-30/h4-6,8-9,17,19-22,24,37H,7,10-16,30H2,1-3H3,(H2,31,39)(H,32,38)(H,33,42)(H,34,40)(H,35,41) 2-{2-[2-({1-[2-(2-aminoacetamido)-3-hydroxypropanoyl]pyrrolidin-2-yl}formamido)-4-(methylsulfanyl)butanamido]-3-phenylpropanamido}-3-methylbutanamide 635.78 71338674 BXGC0005253 Corchorifatty acid D C18H28O4 KLFMLBSZQZVKDC-KDXRDGMUSA-N CCC(O)\C=C\C=C\C=C\C(=O)CCCCCCCC(O)=O InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+ (10E,12E,14E)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid 308.41 9861431 BXGC0005254 Dibutyl phthalate C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 1,2-dibutyl benzene-1,2-dicarboxylate 278.34 3026 DB7 50371946 CHEMBL272485 BXGC0005255 6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione C7H6N4O3 SQXCACKAQINDFU-UHFFFAOYSA-N OCC1=CNC2=NC(=O)NC(=O)C2=N1 InChI=1S/C7H6N4O3/c12-2-3-1-8-5-4(9-3)6(13)11-7(14)10-5/h1,12H,2H2,(H2,8,10,11,13,14) 6-(hydroxymethyl)-2,3,4,8-tetrahydropteridine-2,4-dione 194.15 6325373 BXGC0005256 Grevilline D C18H12O8 PVXXMVFQPHEMMT-MKMNVTDBSA-N OC1=CC(=C(O)C=C1)C1=C(O)C(=O)O\C(=C\C2=CC(O)=C(O)C=C2)C1=O InChI=1S/C18H12O8/c19-9-2-4-11(20)10(7-9)15-16(23)14(26-18(25)17(15)24)6-8-1-3-12(21)13(22)5-8/h1-7,19-22,24H/b14-6+ (6E)-4-(2,5-dihydroxyphenyl)-6-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxy-5,6-dihydro-2H-pyran-2,5-dione 356.28 BXGC0005257 Aristolodione C18H13NO4 JGDZUWXHWYXMSD-UHFFFAOYSA-N COC1=C(O)C=C2C(=O)C(=O)N(C)C3=CC4=CC=CC=C4C1=C23 InChI=1S/C18H13NO4/c1-19-12-7-9-5-3-4-6-10(9)15-14(12)11(16(21)18(19)22)8-13(20)17(15)23-2/h3-8,20H,1-2H3 15-hydroxy-16-methoxy-10-methyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione 307.3 184116 BXGC0005258 Grevilline C C18H12O8 TXXYFFLNPXAMTR-MKMNVTDBSA-N OC1=C(O)C=C(\C=C2\OC(=O)C(O)=C(C2=O)C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C18H12O8/c19-10-3-1-8(5-12(10)21)6-14-16(23)15(17(24)18(25)26-14)9-2-4-11(20)13(22)7-9/h1-7,19-22,24H/b14-6+ (6E)-4-(3,4-dihydroxyphenyl)-6-[(3,4-dihydroxyphenyl)methylidene]-3-hydroxy-5,6-dihydro-2H-pyran-2,5-dione 356.28 BXGC0005259 6-Octadecenoic acid C18H34O2 CNVZJPUDSLNTQU-OUKQBFOZSA-N CCCCCCCCCCC\C=C\CCCCC(O)=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+ (6E)-octadec-6-enoic acid 282.46 5282754 BXGC0005260 Curcumenone C15H22O2 HUZJLWLCLJEXEL-UHFFFAOYSA-N CC(=O)CCC1C2CC(=C(C)C)C(=O)CC12C InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3 1-methyl-7-(3-oxobutyl)-4-(propan-2-ylidene)bicyclo[4.1.0]heptan-3-one 234.33 14632994 BXGC0005261 Comosin C19H18O8 IOLHWMMZYCBLRD-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1(COC(C)=O)COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C19H18O8/c1-10(20)26-8-19(11-3-4-15(25-2)13(22)5-11)9-27-16-7-12(21)6-14(23)17(16)18(19)24/h3-7,21-23H,8-9H2,1-2H3 [5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl acetate 374.34 21676269 BXGC0005262 Muscomosin C17H14O6 UVAGPWQTXXDQIY-UHFFFAOYSA-N COC1=C(O)C=C2C(CC22COC3=CC(O)=CC(O)=C3C2=O)=C1 InChI=1S/C17H14O6/c1-22-13-2-8-6-17(10(8)5-11(13)19)7-23-14-4-9(18)3-12(20)15(14)16(17)21/h2-5,18-20H,6-7H2,1H3 4',5,7-trihydroxy-3'-methoxy-2,4-dihydrospiro[1-benzopyran-3,7'-bicyclo[4.2.0]octane]-1',3',5'-trien-4-one 314.29 21676261 BXGC0005263 (20S,24E)-20,26-Dihydroxy-24-dammaren-3-one C30H50O3 YYUILYGGEOINGF-UKWGHVSLSA-N C\C(CO)=C\CCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC21C InChI=1S/C30H50O3/c1-20(19-31)9-8-15-30(7,33)22-12-17-28(5)21(22)10-11-24-27(4)16-14-25(32)26(2,3)23(27)13-18-29(24,28)6/h9,21-24,31,33H,8,10-19H2,1-7H3/b20-9- 14-[(5Z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-one 458.72 131751398 BXGC0005264 Myricolal C30H48O2 IFVLEXPVJXHCAY-UHFFFAOYSA-N CC1(C)CCC2(CC=C3C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1)C=O InChI=1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,19-21,23-24,32H,8-9,11-18H2,1-7H3 10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carbaldehyde 440.7 12313053 BXGC0005265 Isoyatein C22H24O7 HHRGVAZECZEYPH-UHFFFAOYSA-N COC1=CC(CC2COC(=O)C2CC2=CC3=C(OCO3)C=C2)=CC(OC)=C1OC InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3 3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 400.42 14663714 BXGC0005266 Cubebinone C23H26O8 BFDODNWEBMWJIS-UHFFFAOYSA-N COC1=C2OCOC2=CC(CC2C(CC3=CC(OC)=C(OC)C(OC)=C3)COC2=O)=C1 InChI=1S/C23H26O8/c1-25-17-7-13(8-18(26-2)21(17)28-4)5-15-11-29-23(24)16(15)6-14-9-19(27-3)22-20(10-14)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3 3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 430.45 131751399 BXGC0005267 Capsanthin 3,6-epoxide C40H56O4 TWTPPPZIWNGQCQ-SPHDKFQHSA-N C\C(\C=C\C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC(CC1(C)C)CC2(C)O InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(42)38(9)26-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)27-34(44-40)28-39(40,10)43/h11-24,33-34,41,43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15-,30-16+,31-19+,32-20- (2E,4E,6E,8Z,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 600.87 131751400 BXGC0005268 Pallidol C28H22O6 YNVJOQCPHWKWSO-UHFFFAOYSA-N OC1=CC=C(C=C1)C1C2C(C(C3=C(O)C=C(O)C=C23)C2=CC=C(O)C=C2)C2=C1C(O)=CC(O)=C2 InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H 8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.02,?.01?,1?]hexadeca-2,4,6,10(15),11,13-hexaene-4,6,12,14-tetrol 454.47 57518717 CHEMBL4212131 BXGC0005269 Mulberrofuran M C34H22O10 UCGIUWUATGREEP-UHFFFAOYSA-N CC12CC(C3=C(C4=C(O3)C=C(C=C4OC(=O)C3=C(O)C=C(O)C=C3)C3=CC4=C(O3)C=C(O)C=C4)C1=O)C1=CC=C(O)C=C1O2 InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3 16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,1?.0?,?.01?,1?]icosa-2(10),4(9),5,7,14,16,18-heptaen-8-yl 2,4-dihydroxybenzoate 590.53 21594897 BXGC0005270 Solanolone C15H18O5 MBBMNXMKZBEZIP-UHFFFAOYSA-N CC1=C(O)C=C2C(=O)C(O)C3CCC(O)C(O)C3C2=C1 InChI=1S/C15H18O5/c1-6-4-8-9(5-11(6)17)14(19)13(18)7-2-3-10(16)15(20)12(7)8/h4-5,7,10,12-13,15-18,20H,2-3H2,1H3 3,4,7,10-tetrahydroxy-6-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one 278.3 131751401 BXGC0005271 Lunatone C20H18O7 GUVOWHHQZUZCIH-UHFFFAOYSA-N CC1(C)OC2=CC(O)=C3C(=O)C(=COC3=C2CC1O)C1=CC=C(O)C=C1O InChI=1S/C20H18O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-24H,6H2,1-2H3 5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1,4,7,9-tetraen-6-one 370.35 101602347 BXGC0005272 2',4',5,7,8-Pentahydroxyisoflavone C15H10O7 LOLNVJIGYUJCIY-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2O)C1=O InChI=1S/C15H10O7/c16-6-1-2-7(9(17)3-6)8-5-22-15-12(13(8)20)10(18)4-11(19)14(15)21/h1-5,16-19,21H 3-(2,4-dihydroxyphenyl)-5,7,8-trihydroxy-4H-chromen-4-one 302.24 44257373 BXGC0005273 2-Methoxystypandrone C14H12O5 SSHJHOVVYKCJJI-UHFFFAOYSA-N COC1=CC(=O)C2=C(C=C(C)C(C(C)=O)=C2O)C1=O InChI=1S/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3 6-acetyl-5-hydroxy-2-methoxy-7-methyl-1,4-dihydronaphthalene-1,4-dione 260.24 158739 50107000 CHEMBL322776 BXGC0005274 Bisnorbadioquinone A C34H18O14 DPDCZWLANAIGKX-UEUMJKGWSA-N OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC2=C(C=C1)C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1 InChI=1S/C34H18O14/c35-16-6-1-13(2-7-16)23(31(41)42)29-27(39)22(33(45)47-29)15-5-10-18-19(11-15)20(12-21(37)26(18)38)25-28(40)30(48-34(25)46)24(32(43)44)14-3-8-17(36)9-4-14/h1-12,35-36,39-40H,(H,41,42)(H,43,44)/b29-23-,30-24+ 2-[(2E)-4-{7-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-3,4-dioxo-3,4-dihydronaphthalen-1-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid 650.5 131751403 BXGC0005275 1,3,5-Trihydroxy-6,7-dimethoxy-2-methylanthraquinone C17H14O7 RMPPFTPDOBBBQE-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1OC)C(=O)C1=C(C(O)=C(C)C(O)=C1)C2=O InChI=1S/C17H14O7/c1-6-9(18)4-7-11(13(6)19)15(21)8-5-10(23-2)17(24-3)16(22)12(8)14(7)20/h4-5,18-19,22H,1-3H3 1,3,5-trihydroxy-6,7-dimethoxy-2-methyl-9,10-dihydroanthracene-9,10-dione 330.29 131751404 BXGC0005276 5-(4-Chloro-3-hydroxy-1-butynyl)-2,2'-bithiophene C12H9ClOS2 GFYWABYZRGXGNU-UHFFFAOYSA-N OC(CCl)C#CC1=CC=C(S1)C1=CC=CS1 InChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2 1-chloro-4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-2-ol 268.78 85528914 BXGC0005277 Sesamolinol C20H20O7 OJVGWDJIYBTWDS-UHFFFAOYSA-N COC1=CC(OC2OCC3C2COC3C2=CC3=C(OCO3)C=C2)=CC=C1O InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3 4-{[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]oxy}-2-methoxyphenol 372.37 4486828 BXGC0005278 Foetidin C24H30O4 WLYRUZQGIVCRDD-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C(COC3=CC(=O)OC4=CC=CC=C34)C(=C)CCC12 InChI=1S/C24H30O4/c1-15-9-10-20-23(2,3)21(25)11-12-24(20,4)17(15)14-27-19-13-22(26)28-18-8-6-5-7-16(18)19/h5-8,13,17,20-21,25H,1,9-12,14H2,2-4H3 4-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one 382.49 73202223 BXGC0005279 Dihydroclusin C22H28O7 FDHFWHRGVDRJIK-UHFFFAOYSA-N COC1=CC(CC(CO)C(CO)CC2=CC3=C(OCO3)C=C2)=CC(OC)=C1OC InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3 2-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol 404.45 3978441 BXGC0005280 Cubebinin C24H32O8 PIYHDSUVUSVLGU-UHFFFAOYSA-N COC1=CC(CC2COC(O)C2CC2=CC(OC)=C(OC)C(OC)=C2)=CC(OC)=C1OC InChI=1S/C24H32O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17,24-25H,7-8,13H2,1-6H3 3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol 448.51 75048911 BXGC0005281 Guavin B C33H26O17 RPZNIDVYYGUDPA-UHFFFAOYSA-N OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC2OC1OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1 InChI=1S/C33H26O17/c34-15-6-12(7-16(35)22(15)23(38)11-4-2-1-3-5-11)48-33-29(44)28(43)30-19(49-33)10-47-31(45)13-8-17(36)24(39)26(41)20(13)21-14(32(46)50-30)9-18(37)25(40)27(21)42/h1-9,19,28-30,33-37,39-44H,10H2 13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione 694.55 78172774 BXGC0005282 5-Hydroxyauranetin C20H20O8 KBYYZSYVUWCARH-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O8/c1-23-11-8-6-10(7-9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3 5-hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 388.37 11079623 CHEMBL504047 BXGC0005283 8-Acetoxy-4'-methoxypinoresinol C23H26O8 ZVILPMKYRJCFAE-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OCC2C(OCC12OC(C)=O)C1=CC(OC)=C(OC)C=C1 InChI=1S/C23H26O8/c1-13(24)31-23-12-30-21(14-6-8-18(26-2)20(9-14)28-4)16(23)11-29-22(23)15-5-7-17(25)19(10-15)27-3/h5-10,16,21-22,25H,11-12H2,1-4H3 1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate 430.45 131751405 BXGC0005284 8-Acetoxy-4'-methoxypinoresinol 4-glucoside C29H36O13 ZKCRENDTQNGLGO-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C29H36O13/c1-14(31)42-29-13-39-26(15-5-7-18(35-2)20(9-15)36-3)17(29)12-38-27(29)16-6-8-19(21(10-16)37-4)40-28-25(34)24(33)23(32)22(11-30)41-28/h5-10,17,22-28,30,32-34H,11-13H2,1-4H3 1-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate 592.59 73830447 BXGC0005285 8-Hydroxypinoresinol C20H22O7 CICMVLOHBZPXIT-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(O)C=C1 InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3 1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-ol 374.38 13824420 BXGC0005286 8-Acetoxypinoresinol C22H24O8 NATDFORNCKZPCI-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(O)C=C1 InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3 1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate 416.42 4485133 BXGC0005287 8-Hydroxypinoresinol 8-glucoside C26H32O12 DRAPQDCEBKBPQE-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OCC2(OC3OC(CO)C(O)C(O)C3O)C1COC2C1=CC(OC)=C(O)C=C1 InChI=1S/C26H32O12/c1-33-17-7-12(3-5-15(17)28)23-14-10-35-24(13-4-6-16(29)18(8-13)34-2)26(14,11-36-23)38-25-22(32)21(31)20(30)19(9-27)37-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3 2-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 536.53 13995448 BXGC0005288 8-Hydroxypinoresinol 4-glucoside C26H32O12 ORRYWOBRSQRASU-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C26H32O12/c1-33-17-7-12(3-5-15(17)28)23-14-10-35-24(26(14,32)11-36-23)13-4-6-16(18(8-13)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3 2-{4-[6a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 536.53 14756313 BXGC0005289 8-Acetoxypinoresinol 4-glucoside C28H34O13 ARPKCZZZMDEOIF-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C28H34O13/c1-13(30)41-28-12-38-25(14-4-6-17(31)19(8-14)35-2)16(28)11-37-26(28)15-5-7-18(20(9-15)36-3)39-27-24(34)23(33)22(32)21(10-29)40-27/h4-9,16,21-27,29,31-34H,10-12H2,1-3H3 1-(4-hydroxy-3-methoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate 578.56 14756309 BXGC0005290 8-Hydroxy-4'-methoxypinoresinol C21H24O7 JDOYVXXEQQTICM-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(O)C=C1 InChI=1S/C21H24O7/c1-24-16-7-5-12(8-18(16)26-3)19-14-10-27-20(21(14,23)11-28-19)13-4-6-15(22)17(9-13)25-2/h4-9,14,19-20,22-23H,10-11H2,1-3H3 1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-ol 388.41 131751406 BXGC0005291 L-erythro-5-(1-Hydroxyethyl)-2(5H)-furanone C6H8O3 BGMOXLYBBTWIMD-UHFFFAOYSA-N CC(O)C1OC(=O)C=C1 InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h2-5,7H,1H3 5-(1-hydroxyethyl)-2,5-dihydrofuran-2-one 128.13 12374454 BXGC0005292 Sherry lactone C6H10O3 KBLZKAKKJPDYKJ-UHFFFAOYSA-N CC(O)C1CCC(=O)O1 InChI=1S/C6H10O3/c1-4(7)5-2-3-6(8)9-5/h4-5,7H,2-3H2,1H3 5-(1-hydroxyethyl)oxolan-2-one 130.14 100900 BXGC0005293 Theaflagallin C20H16O9 KOXRJHMEFYNYME-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1 InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26) 2,3,4,5-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-6H-benzo[7]annulen-6-one 400.34 73818214 CHEMBL3955812 BXGC0005294 Epitheaflagallin 3-O-gallate C27H20O13 CMGRMMSVGCHWOK-UHFFFAOYSA-N OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1 InChI=1S/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35) 5,7-dihydroxy-2-{2,3,4,5-tetrahydroxy-6-oxo-6H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 552.44 14520971 BXGC0005295 Junosmarin C19H22O6 GWZZKJQYTUFZHD-UHFFFAOYSA-N CC(C)CC(=O)OC1C(O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1 InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3 14-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),5,8-tetraen-13-yl 3-methylbutanoate 346.37 14055878 BXGC0005296 3,8-Dihydroxy-9-methoxypterocarpan C16H14O5 FPPWIEZFMZZUPL-UHFFFAOYSA-N COC1=CC2=C(C=C1O)C1COC3=C(C=CC(O)=C3)C1O2 InChI=1S/C16H14O5/c1-19-15-6-14-10(5-12(15)18)11-7-20-13-4-8(17)2-3-9(13)16(11)21-14/h2-6,11,16-18H,7H2,1H3 14-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,13-diol 286.28 44257449 BXGC0005297 8-Hydroxy-3,9-dimethoxypterocarpan C17H16O5 KIKDCPYSYOMXEJ-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1OC3=CC(OC)=C(O)C=C3C1CO2 InChI=1S/C17H16O5/c1-19-9-3-4-10-14(5-9)21-8-12-11-6-13(18)16(20-2)7-15(11)22-17(10)12/h3-7,12,17-18H,8H2,1-2H3 5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11,13,15-hexaen-13-ol 300.31 454891 CHEMBL283139 BXGC0005298 5-Methoxy-1,7-diphenyl-3-heptanone C20H24O2 PVYORFBABSDDNC-UHFFFAOYSA-N COC(CCC1=CC=CC=C1)CC(=O)CCC1=CC=CC=C1 InChI=1S/C20H24O2/c1-22-20(15-13-18-10-6-3-7-11-18)16-19(21)14-12-17-8-4-2-5-9-17/h2-11,20H,12-16H2,1H3 5-methoxy-1,7-diphenylheptan-3-one 296.4 5319430 CHEMBL240485 BXGC0005299 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone C20H24O3 XXVCRBHITJEJAY-UHFFFAOYSA-N COC(CCC1=CC=C(O)C=C1)CC(=O)CCC1=CC=CC=C1 InChI=1S/C20H24O3/c1-23-20(14-10-17-7-11-18(21)12-8-17)15-19(22)13-9-16-5-3-2-4-6-16/h2-8,11-12,20-21H,9-10,13-15H2,1H3 7-(4-hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one 312.4 5319455 BXGC0005300 7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one C19H20O2 VPCHZECKYCDVSA-WEVVVXLNSA-N OC1=CC=C(CC\C=C\C(=O)CCC2=CC=CC=C2)C=C1 InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+ (4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one 280.36 45783180 BXGC0005301 Kuwanon Y C34H30O9 YYUHPJKWIHNMSV-NSCUHMNNSA-N CC1=CC(C(C(C1)C1=C(O)C=C(O)C=C1)C(=O)C1=C(O)C=C(O)C=C1)C1=C(O)C=C(\C=C\C2=C(O)C=C(O)C=C2)C=C1O InChI=1S/C34H30O9/c1-17-10-25(23-8-6-21(36)15-28(23)39)32(34(43)24-9-7-22(37)16-29(24)40)26(11-17)33-30(41)12-18(13-31(33)42)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,25-26,32,35-42H,10H2,1H3/b3-2+ 2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol 582.6 14334305 BXGC0005302 Kuwanon Z C34H26O10 HEAKAXOVOXEHND-IHWYPQMZSA-N CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(\C=C/C4=C(O)C=C(O)C=C4)=CC(O)=C1C3C2=O)C1=C(O)C=C(O)C=C1 InChI=1S/C34H26O10/c1-32-15-23(21-8-6-20(37)14-27(21)42-32)33-30(31(32)41)29-26(40)10-16(2-3-17-4-5-18(35)12-24(17)38)11-28(29)43-34(33,44-33)22-9-7-19(36)13-25(22)39/h2-14,23,30,35-40H,15H2,1H3/b3-2- 4-(2,4-dihydroxyphenyl)-8-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-10,18-dihydroxy-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,?.02,12.0?,11.01?,21]docosa-6,8,10,16(21),17,19-hexaen-13-one 594.56 117945222 BXGC0005303 3-(3,4-Dihydroxybenzyl)-7-hydroxy-5-methoxy-4-chromanone C17H16O6 MEVZQUMOUGNZRF-UHFFFAOYSA-N COC1=C2C(=O)C(CC3=CC(O)=C(O)C=C3)COC2=CC(O)=C1 InChI=1S/C17H16O6/c1-22-14-6-11(18)7-15-16(14)17(21)10(8-23-15)4-9-2-3-12(19)13(20)5-9/h2-3,5-7,10,18-20H,4,8H2,1H3 3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 316.31 21676257 BXGC0005304 7-Hydroxy-3-(3-hydroxy-4-methoxybenzyl)-5-methoxy-4-chromanone C18H18O6 DQWZEKHEHONAKP-UHFFFAOYSA-N COC1=C(O)C=C(CC2COC3=CC(O)=CC(OC)=C3C2=O)C=C1 InChI=1S/C18H18O6/c1-22-14-4-3-10(6-13(14)20)5-11-9-24-16-8-12(19)7-15(23-2)17(16)18(11)21/h3-4,6-8,11,19-20H,5,9H2,1-2H3 7-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 330.33 21676258 BXGC0005305 (4S,6S)-3,4,5,6-Tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-one C6H10O3 KKZQBMBBMJKIRQ-UHFFFAOYSA-N CC1CC(O)CC(=O)O1 InChI=1S/C6H10O3/c1-4-2-5(7)3-6(8)9-4/h4-5,7H,2-3H2,1H3 4-hydroxy-6-methyloxan-2-one 130.14 241025 BXGC0005306 Anofinic acid C12H12O3 AXICIBPYBONRSP-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C=C(C=C2)C(O)=O InChI=1S/C12H12O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-7H,1-2H3,(H,13,14) 2,2-dimethyl-2H-chromene-6-carboxylic acid 204.22 5319235 CHEMBL469159 BXGC0005307 Gerberinol C21H16O6 JUCUEMBIORWHSB-UHFFFAOYSA-N CC1=C2C(O)=C(CC3=C(O)C4=C(C)C=CC=C4OC3=O)C(=O)OC2=CC=C1 InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3 4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one 364.35 54714260 BXGC0005308 Isomedicarpin C16H14O4 YHZDBBUEVZEOIY-UHFFFAOYSA-N COC1=CC=C2C3OC4=CC(O)=CC=C4C3COC2=C1 InChI=1S/C16H14O4/c1-18-10-3-5-12-14(7-10)19-8-13-11-4-2-9(17)6-15(11)20-16(12)13/h2-7,13,16-17H,8H2,1H3 5-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,11,13,15-hexaen-14-ol 270.28 13803637 BXGC0005309 Hymenoxin C19H18O8 QCOSAYZZNVASNN-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)16(22)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one 374.34 171488 50412269 CHEMBL504325 BXGC0005310 Moracin M C14H10O4 LHPRYOJTASOZGJ-UHFFFAOYSA-N OC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H 5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol 242.23 185848 50250915 CHEMBL512578 BXGC0005311 Moracin J C15H12O5 UUWOGANMKVBGHH-UHFFFAOYSA-N COC1=C(O)C=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C15H12O5/c1-19-15-7-14-9(4-12(15)18)5-13(20-14)8-2-10(16)6-11(17)3-8/h2-7,16-18H,1H3 5-(5-hydroxy-6-methoxy-1-benzofuran-2-yl)benzene-1,3-diol 272.25 118726652 CHEMBL3397396 BXGC0005312 Moracin F C16H14O5 MQRQKQBOYQLFAI-UHFFFAOYSA-N COC1=C(OC)C=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C16H14O5/c1-19-15-6-10-5-13(21-14(10)8-16(15)20-2)9-3-11(17)7-12(18)4-9/h3-8,17-18H,1-2H3 5-(5,6-dimethoxy-1-benzofuran-2-yl)benzene-1,3-diol 286.28 5319889 CHEMBL3397393 BXGC0005313 Moracin C C19H18O4 ZTGHWUWBQNCCOH-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=C(C=C1O)C1=CC2=CC=C(O)C=C2O1 InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol 310.34 155248 50381284 CHEMBL2018876 BXGC0005314 Moracin I C20H20O4 MRJQFSZVXAESPR-UHFFFAOYSA-N COC1=CC(O)=CC(C2=CC3=C(O2)C=C(O)C=C3)=C1CC=C(C)C InChI=1S/C20H20O4/c1-12(2)4-7-16-17(9-15(22)11-19(16)23-3)20-8-13-5-6-14(21)10-18(13)24-20/h4-6,8-11,21-22H,7H2,1-3H3 2-[5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-1-benzofuran-6-ol 324.37 155976 CHEMBL463435 BXGC0005315 Moracin D C19H16O4 CHAAQDMHLLQJRO-UHFFFAOYSA-N CC1(C)OC2=CC(=CC(O)=C2C=C1)C1=CC2=C(O1)C=C(O)C=C2 InChI=1S/C19H16O4/c1-19(2)6-5-14-15(21)7-12(9-18(14)23-19)16-8-11-3-4-13(20)10-17(11)22-16/h3-10,20-21H,1-2H3 7-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-2H-chromen-5-ol 308.33 641378 50062362 CHEMBL463241 BXGC0005316 Moracin E C19H16O4 GDSYWTBPYYYLLE-UHFFFAOYSA-N CC1(C)OC2=CC(O)=CC(C3=CC4=C(O3)C=C(O)C=C4)=C2C=C1 InChI=1S/C19H16O4/c1-19(2)6-5-14-15(8-13(21)10-18(14)23-19)17-7-11-3-4-12(20)9-16(11)22-17/h3-10,20-21H,1-2H3 5-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-2H-chromen-7-ol 308.33 5319888 CHEMBL3397311 BXGC0005317 Moracin G C19H16O4 PRQYZCKJWCQXNM-UHFFFAOYSA-N CC1=CCC2=C(OC1)C=CC1=C2OC(=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C19H16O4/c1-11-2-4-16-17(22-10-11)5-3-12-8-18(23-19(12)16)13-6-14(20)9-15(21)7-13/h2-3,5-9,20-21H,4,10H2,1H3 5-{12-methyl-3,10-dioxatricyclo[7.5.0.02,?]tetradeca-1(9),2(6),4,7,12-pentaen-4-yl}benzene-1,3-diol 308.33 5319890 CHEMBL3397394 BXGC0005318 Moracin H C20H18O5 QRLJHLHVDMQXPO-UHFFFAOYSA-N COC1=CC2=C(CC=C(C)CO2)C2=C1C=C(O2)C1=CC(O)=CC(O)=C1 InChI=1S/C20H18O5/c1-11-3-4-15-19(24-10-11)9-18(23-2)16-8-17(25-20(15)16)12-5-13(21)7-14(22)6-12/h3,5-9,21-22H,4,10H2,1-2H3 5-{7-methoxy-12-methyl-3,10-dioxatricyclo[7.5.0.02,?]tetradeca-1(9),2(6),4,7,12-pentaen-4-yl}benzene-1,3-diol 338.35 5319891 CHEMBL3397395 BXGC0005319 Garcinone E C28H32O6 WVJYEKGQSBGNRP-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(O)C(O)=C3CC=C(C)C)C=C1O InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 464.55 10298511 50242205 CHEMBL454580 BXGC0005320 Miyabenol C C42H32O9 RKFYYCKIHVEWHX-DAFODLJHSA-N OC1=CC=C(\C=C\C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+ 5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 680.7 5388319 BXGC0005321 Irisone B C16H10O6 ITRQVDOUFMSYII-UHFFFAOYSA-N OC1=CC=CC=C1C1=COC2=C(C(O)=C3OCOC3=C2)C1=O InChI=1S/C16H10O6/c17-10-4-2-1-3-8(10)9-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(9)18/h1-6,17,19H,7H2 9-hydroxy-7-(2-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 298.25 5387194 CHEMBL443974 BXGC0005322 (1Z,4Z)-1,5-bis(4-hydroxyphenyl)-1,4-pentadiene C17H16O2 AZKBYAXRLNBEPV-SXUARNTMSA-N OC1=CC=C(\C=C/C\C=C/C2=CC(O)=CC=C2)C=C1 InChI=1S/C17H16O2/c18-16-11-9-14(10-12-16)5-2-1-3-6-15-7-4-8-17(19)13-15/h2-13,18-19H,1H2/b5-2-,6-3- 4-[(1Z,4Z)-5-(3-hydroxyphenyl)penta-1,4-dien-1-yl]phenol 252.31 131751408 BXGC0005323 Isoamericanin A C18H16O6 SDDXIQONGFZHJH-UPHRSURJSA-N OCC1OC2=CC=C(\C=C/C=O)C=C2OC1C1=CC=C(O)C(O)=C1 InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1- (2Z)-3-[3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal 328.32 131751409 BXGC0005324 Spirobrassinin C11H10N2OS2 FUHQSEOSBHASCH-UHFFFAOYSA-N CSC1=NCC2(S1)C(=O)NC1=C2C=CC=C1 InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14) 5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-one 250.34 6424827 BXGC0005325 Licarin C C22H26O5 GPTWTKZDAAYJRN-FPLPWBNLSA-N COC1=CC(\C=C/C)=CC2=C1OC(C2C)C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C22H26O5/c1-7-8-14-9-16-13(2)20(27-21(16)17(10-14)23-3)15-11-18(24-4)22(26-6)19(12-15)25-5/h7-13,20H,1-6H3/b8-7- 7-methoxy-3-methyl-5-[(1Z)-prop-1-en-1-yl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran 370.44 131751410 BXGC0005326 Yessotoxin C55H82O21S2 HCYDZFJGUKMTQB-NTCAYCPXSA-N CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73 {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,2?.0?,22.0?,2?.0?,1?.011,1?.031,??.033,??.03?,??.03?,?2]nonatet 1143.36 13988278 BXGC0005327 3,5-Dihydroxy-6,7-methylenedioxyflavanone C16H12O6 WVADKXWSLHLDCL-UHFFFAOYSA-N OC1C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=CC=C1 InChI=1S/C16H12O6/c17-12-11-9(6-10-16(13(11)18)21-7-20-10)22-15(14(12)19)8-4-2-1-3-5-8/h1-6,14-15,18-19H,7H2 2,12-dihydroxy-11-phenyl-4,6,10-trioxatricyclo[7.4.0.03,?]trideca-1,3(7),8-trien-13-one 300.26 76390859 BXGC0005328 Isosilybin C25H22O10 FDQAOULAVFHKBX-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1OC2=C(OC1CO)C=C(C=C2)C1OC2=C(C(O)=CC(O)=C2)C(=O)C1O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one 482.44 3085830 BXGC0005329 Isosilychristin C25H22O10 QYCJAWYDGRZSTO-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=C2C1CO InChI=1S/C25H22O10/c1-33-17-6-10(2-4-14(17)28)23-13(9-26)19-12(3-5-15(29)25(19)35-23)24-22(32)21(31)20-16(30)7-11(27)8-18(20)34-24/h2-8,13,22-24,26-30,32H,9H2,1H3 3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one 482.44 14849116 BXGC0005330 Silyhermin C25H22O9 AQRHXQBZDLTXPO-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C1CO InChI=1S/C25H22O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3 5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one 466.44 85129431 BXGC0005331 Silandrin C25H22O9 CRPGUMMYQABYES-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=C(C=C2)C1CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-9,19,23,25-29H,10-11H2,1H3 5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one 466.44 4481258 BXGC0005332 BR-Xanthone B C14H10O6 POWRXIZFZXGLOK-UHFFFAOYSA-N COC1=C2C(=O)C3=C(OC2=C(O)C=C1O)C(O)=CC=C3 InChI=1S/C14H10O6/c1-19-13-8(16)5-9(17)14-10(13)11(18)6-3-2-4-7(15)12(6)20-14/h2-5,15-17H,1H3 2,4,5-trihydroxy-1-methoxy-9H-xanthen-9-one 274.23 14034125 BXGC0005333 Annonacin C35H64O7 FZKCHWNHNWJHIW-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC(O)CC1=C(C)COC1=O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-30-27(2)26-41-35(30)40/h28-29,31-34,36-39H,3-26H2,1-2H3 4-methyl-3-{2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 596.88 131751411 BXGC0005334 BR-Xanthone A C23H24O6 QFURCBFEIGTKCW-UHFFFAOYSA-N CC1(C)CCC2=C(O)C3=C(OC4=CC(O)=C5OC(C)(C)CCC5=C4C3=O)C=C2O1 InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.0?,?.01?,21]docosa-1(14),3,9,11,15,21-hexaen-2-one 396.43 13964005 CHEMBL517938 BXGC0005335 Coriandrin C13H10O4 BUZQIMYNOWPYHH-UHFFFAOYSA-N COC1=C2C(=O)OC(C)=CC2=CC2=C1C=CO2 InChI=1S/C13H10O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-6H,1-2H3 4-methoxy-7-methyl-5H-furo[2,3-g]isochromen-5-one 230.22 119586 BXGC0005336 Dihydrocoriandrin C13H12O4 LJCCQQNTPLPSNX-UHFFFAOYSA-N COC1=C2C(=O)OC(C)CC2=CC2=C1C=CO2 InChI=1S/C13H12O4/c1-7-5-8-6-10-9(3-4-16-10)12(15-2)11(8)13(14)17-7/h3-4,6-7H,5H2,1-2H3 8-methoxy-12-methyl-4,11-dioxatricyclo[7.4.0.03,?]trideca-1,3(7),5,8-tetraen-10-one 232.23 14134311 BXGC0005337 (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene C19H18O3 MNTCXQWBUINPSP-HMXOFHOESA-N CC(=C)\C=C/C1=C(O)C=CC(\C=C/C2=CC(O)=CC(O)=C2)=C1 InChI=1S/C19H18O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-12,20-22H,1H2,2H3/b5-4-,7-3- 5-[(Z)-2-{4-hydroxy-3-[(1Z)-3-methylbuta-1,3-dien-1-yl]phenyl}ethenyl]benzene-1,3-diol 294.34 131751412 BXGC0005338 Garcinone D C24H28O7 TYALNCRUIKOKGP-UHFFFAOYSA-N COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CCC(C)(C)O InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3 1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 428.47 5495926 50250510 CHEMBL462879 BXGC0005339 2,3-Epoxysesamone C15H14O5 TWESJUCJKWFWQV-UHFFFAOYSA-N CC(C)=CCC12OC1C(=O)C1=C(O)C=CC(O)=C1C2=O InChI=1S/C15H14O5/c1-7(2)5-6-15-13(19)11-9(17)4-3-8(16)10(11)12(18)14(15)20-15/h3-5,14,16-17H,6H2,1-2H3 3,6-dihydroxy-1a-(3-methylbut-2-en-1-yl)-1aH,2H,7H,7aH-naphtho[2,3-b]oxirene-2,7-dione 274.27 360837 BXGC0005340 (??)-Ribaline C15H17NO4 ONPUKGULNMQBLF-UHFFFAOYSA-N CN1C2=C(CC(O2)C(C)(C)O)C(=O)C2=C1C=CC(O)=C2 InChI=1S/C15H17NO4/c1-15(2,19)12-7-10-13(18)9-6-8(17)4-5-11(9)16(3)14(10)20-12/h4-6,12,17,19H,7H2,1-3H3 6-hydroxy-2-(2-hydroxypropan-2-yl)-9-methyl-2H,3H,4H,9H-furo[2,3-b]quinolin-4-one 275.3 336321 CHEMBL25275 BXGC0005341 Ribalinium C16H20NO4 RUZDYQSFFIVRRP-UHFFFAOYSA-O COC1=C2CC(OC2=[N+](C)C2=C1C=C(O)C=C2)C(C)(C)O InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/p+1 6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-9-methyl-2H,3H-furo[2,3-b]quinolin-9-ium 290.33 3083987 BXGC0005342 Lotusine C19H24NO3 ZKTMLINFIQCERN-UHFFFAOYSA-O COC1=C(O)C=C2CC[N+](C)(C)C(CC3=CC=C(O)C=C3)C2=C1 InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1 6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium 314.4 78381113 BXGC0005343 Rutalinium C16H20NO4 YNZXAOOXQYAYLT-UHFFFAOYSA-O COC1=C2C=C(O)C=CC2=[N+](C)C2=C1CC(O)C(C)(C)O2 InChI=1S/C16H19NO4/c1-16(2)13(19)8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-16/h5-7,13,19H,8H2,1-4H3/p+1 3,7-dihydroxy-5-methoxy-2,2,10-trimethyl-2H,3H,4H-pyrano[2,3-b]quinolin-10-ium 290.33 176456 BXGC0005344 Casimiroin C12H11NO4 DPXXJCMMMXZVSW-UHFFFAOYSA-N COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1 InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3 6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one 233.22 124075 DB08744 XM5 29210 CHEMBL492762 BXGC0005345 Brassinin C11H12N2S2 QYKQWFZDEDFELK-UHFFFAOYSA-N CSC(=S)NCC1=CNC2=C1C=CC=C2 InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) N-(1H-indol-3-ylmethyl)(methylsulfanyl)carbothioamide 236.36 3035211 24813 CHEMBL373777 BXGC0005346 Methoxybrassinin C12H14N2OS2 KFZBENSULWNJKD-UHFFFAOYSA-N CON1C=C(CNC(=S)SC)C2=C1C=CC=C2 InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16) N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide 266.38 3037463 CHEMBL2442575 BXGC0005347 Cyclobrassinin C11H10N2S2 MVMVWNMQGBYIDM-UHFFFAOYSA-N CSC1=NCC2=C(NC3=C2C=CC=C3)S1 InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3 2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole 234.34 184579 CHEMBL2442561 BXGC0005348 Agavasaponin C C45H72O19 KTFHPQODYKNDKE-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-36(55)33(52)38(27(15-47)60-40)63-42-37(56)34(53)39(28(16-48)61-42)62-41-35(54)32(51)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H 16'-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-10'-one 917.04 85137950 BXGC0005349 Cassythicine C19H19NO4 MPWZJVCAMFAIGV-UHFFFAOYSA-N COC1=C(O)C=C2CC3N(C)CCC4=CC5=C(OCO5)C(C2=C1)=C34 InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3 17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol 325.36 4440434 BXGC0005350 Dehydroaporheine C18H15NO2 YUWBTKIVDAWQHK-UHFFFAOYSA-N CN1CCC2=CC3=C(OCO3)C3=C2C1=CC1=CC=CC=C31 InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,12,14,16,18-heptaene 277.32 161899 CHEMBL1171263 BXGC0005351 Xanthoplanine C21H26NO4 FGUCOPALAZXICJ-UHFFFAOYSA-O COC1=C(O)C=C2CC3C4=C(C(OC)=C(OC)C=C4CC[N+]3(C)C)C2=C1 InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1 5-hydroxy-4,15,16-trimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,13,15-hexaen-10-ium 356.44 5315336 BXGC0005352 Laurelliptine C18H19NO4 HORZNQYQXBFWNZ-UHFFFAOYSA-N COC1=C(O)C=C2CC3NCCC4=CC(OC)=C(O)C(C2=C1)=C34 InChI=1S/C18H19NO4/c1-22-14-8-11-10(6-13(14)20)5-12-16-9(3-4-19-12)7-15(23-2)18(21)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3 4,15-dimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,13,15-hexaene-5,16-diol 313.35 14539910 CHEMBL4091285 BXGC0005353 (S)-Neolitsine C19H17NO4 GKEOKAJRKHTDOS-UHFFFAOYSA-N CN1CCC2=CC3=C(OCO3)C3=C2C1CC1=CC2=C(OCO2)C=C31 InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3 13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,1?.0?,?.01?,23.01?,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene 323.34 12313196 BXGC0005354 Cryptodorine C18H15NO4 OMIDMWVBRZAVMK-UHFFFAOYSA-N C1OC2=C(O1)C=C1C(CC3NCCC4=CC5=C(OCO5)C1=C34)=C2 InChI=1S/C18H15NO4/c1-2-19-12-3-10-5-13-14(21-7-20-13)6-11(10)17-16(12)9(1)4-15-18(17)23-8-22-15/h4-6,12,19H,1-3,7-8H2 5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,1?.0?,?.01?,23.01?,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene 309.32 11438278 BXGC0005355 Isodomesticine C19H19NO4 OGJUMNZGTZWIBO-UHFFFAOYSA-N COC1=C2C3=CC4=C(OCO4)C=C3CC3N(C)CCC(C=C1O)=C23 InChI=1S/C19H19NO4/c1-20-4-3-10-6-14(21)19(22-2)18-12-8-16-15(23-9-24-16)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3 19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,1?.0?,?.01?,2?]icosa-1(19),2,4(8),9,16(20),17-hexaen-18-ol 325.36 69523059 BXGC0005356 Norisodomesticine C18H17NO4 GUVKEPNWVHYXGH-UHFFFAOYSA-N COC1=C2C3=CC4=C(OCO4)C=C3CC3NCCC(C=C1O)=C23 InChI=1S/C18H17NO4/c1-21-18-13(20)5-9-2-3-19-12-4-10-6-14-15(23-8-22-14)7-11(10)17(18)16(9)12/h5-7,12,19-20H,2-4,8H2,1H3 19-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,1?.0?,?.01?,2?]icosa-1(19),2,4(8),9,16(20),17-hexaen-18-ol 311.33 69406100 BXGC0005357 (S)-Nandigerine C18H17NO4 CFUKKPQRQGCLAT-UHFFFAOYSA-N COC1=C(O)C=CC2=C1C1=C3C(C2)NCCC3=CC2=C1OCO2 InChI=1S/C18H17NO4/c1-21-17-12(20)3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17/h2-3,7,11,19-20H,4-6,8H2,1H3 18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol 311.33 422682 BXGC0005358 Norcorydine C19H21NO4 HVMMFGYMZZVURQ-UHFFFAOYSA-N COC1=C(OC)C2=C(CC3NCCC4=CC(OC)=C(O)C2=C34)C=C1 InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)18(21)17(15)16(10)19(13)24-3/h4-5,9,12,20-21H,6-8H2,1-3H3 3,4,15-trimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2(7),3,5,13,15-hexaen-16-ol 327.37 78172954 BXGC0005359 2-(1-Propenyl)-delta1-piperideine C8H13N SOEACRLLVZHBKW-DJWKRKHSSA-N C\C=C/C1=NCCCC1 InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2- 6-[(1Z)-prop-1-en-1-yl]-2,3,4,5-tetrahydropyridine 123.2 56972723 BXGC0005360 4-Hydroxynornantenine C19H19NO5 FQGXOUZHUXOCIV-UHFFFAOYSA-N COC1=C(OC)C2=C3C(CC4=CC5=C(OCO5)C=C24)NCC(O)C3=C1 InChI=1S/C19H19NO5/c1-22-16-6-11-13(21)7-20-12-3-9-4-14-15(25-8-24-14)5-10(9)18(17(11)12)19(16)23-2/h4-6,12-13,20-21H,3,7-8H2,1-2H3 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,1?.0?,?.01?,2?]icosa-1(20),2,4(8),9,16,18-hexaen-15-ol 341.36 85447763 BXGC0005361 Oxonantenine C19H13NO5 NFDVJYPMLVMXRR-UHFFFAOYSA-N COC1=C(OC)C2=C3C(C=CN=C3C(=O)C3=CC4=C(OCO4)C=C23)=C1 InChI=1S/C19H13NO5/c1-22-14-5-9-3-4-20-17-15(9)16(19(14)23-2)10-6-12-13(25-8-24-12)7-11(10)18(17)21/h3-7H,8H2,1-2H3 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,1?.0?,?.01?,2?]icosa-1(20),2,4(8),9,12,14,16,18-octaen-11-one 335.31 3084224 50328696 CHEMBL1270949 BXGC0005362 Citronellyl formate C11H20O2 DZNVIZQPWLDQHI-UHFFFAOYSA-N CC(CCOC=O)CCC=C(C)C InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3 3,7-dimethyloct-6-en-1-yl formate 184.28 7778 CHEMBL3184928 BXGC0005363 Phenylmethyl butanoate C11H14O2 VONGZNXBKCOUHB-UHFFFAOYSA-N CCCC(=O)OCC1=CC=CC=C1 InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3 benzyl butanoate 178.23 7650 CHEMBL3183179 BXGC0005364 cis-3-Hexenyl benzoate C13H16O2 BCOXBEHFBZOJJZ-ARJAWSKDSA-N CC\C=C/CCOC(=O)C1=CC=CC=C1 InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3- (3Z)-hex-3-en-1-yl benzoate 204.26 5367706 CHEMBL3182851 BXGC0005365 3-Methylbutyl benzoate C12H16O2 MLLAPOCBLWUFAP-UHFFFAOYSA-N CC(C)CCOC(=O)C1=CC=CC=C1 InChI=1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 3-methylbutyl benzoate 192.25 7193 CHEMBL2260711 BXGC0005366 2-(4-Methylphenyl)propanal C10H12O JTZWVKUZBNHSSW-UHFFFAOYSA-N CC(C=O)C1=CC=C(C)C=C1 InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3 2-(4-methylphenyl)propanal 148.2 60990 BXGC0005367 3-Phenylpropyl acetate C11H14O2 JRJGKUTZNBZHNK-UHFFFAOYSA-N CC(=O)OCCCC1=CC=CC=C1 InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 3-phenylpropyl acetate 178.23 31226 BXGC0005368 3,5,7-Trihydroxy-4'-methoxy-8-prenylflavone 3-[rhamnosyl-(1->6)-galactoside] 7-galactoside C39H50O20 SFPBPCAQVDGNMT-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O InChI=1S/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-1 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 838.8 74978145 BXGC0005369 Vinylpyrazine C6H6N2 KANZWHBYRHQMKZ-UHFFFAOYSA-N C=CC1=CN=CC=N1 InChI=1S/C6H6N2/c1-2-6-5-7-3-4-8-6/h2-5H,1H2 2-ethenylpyrazine 106.13 77840 BXGC0005370 Annoglabasin B C22H34O4 ZKXLEDOCSSUHKY-UHFFFAOYSA-N CC(=O)OCC1(C)CCCC2(C)C3CCC4CC3(CC4C(O)=O)CCC12 InChI=1S/C22H34O4/c1-14(23)26-13-20(2)8-4-9-21(3)17(20)7-10-22-11-15(5-6-18(21)22)16(12-22)19(24)25/h15-18H,4-13H2,1-3H3,(H,24,25) 5-[(acetyloxy)methyl]-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-14-carboxylic acid 362.5 73657054 BXGC0005371 Annocherin A C24H38O5 OQDCKOUFTOKDOD-UHFFFAOYSA-N CC(=O)OCC1(O)CC23CC1CCC2C1(C)CCCC(C)(COC(C)=O)C1CC3 InChI=1S/C24H38O5/c1-16(25)28-14-21(3)9-5-10-22(4)19(21)8-11-23-12-18(6-7-20(22)23)24(27,13-23)15-29-17(2)26/h18-20,27H,5-15H2,1-4H3 {5-[(acetyloxy)methyl]-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecan-14-yl}methyl acetate 406.56 131751415 BXGC0005372 Annoglabasin A C23H34O5 GBAYHCBQSSWKTG-UHFFFAOYSA-N COC(=O)C1(CC23CC1CCC2C1(C)CCCC(C)(C=O)C1CC3)OC(C)=O InChI=1S/C23H34O5/c1-15(25)28-23(19(26)27-4)13-22-11-8-17-20(2,14-24)9-5-10-21(17,3)18(22)7-6-16(23)12-22/h14,16-18H,5-13H2,1-4H3 methyl 14-(acetyloxy)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-14-carboxylate 390.51 73657053 BXGC0005373 Yayoisaponin C C51H84O25 IFCJNJJMBPXNRD-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C51H84O25/c1-18-5-8-51(67-17-18)19(2)32-27(76-51)10-22-20-9-24(56)23-11-26(25(57)12-50(23,4)21(20)6-7-49(22,32)3)68-45-41(66)38(63)42(31(16-55)72-45)73-48-44(75-47-40(65)37(62)34(59)29(14-53)70-47)43(35(60)30(15-54)71-48)74-46-39(64)36(61)33(58)2 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl) 1097.2 85125467 BXGC0005374 Yayoisaponin B C56H90O29 JPQIKXKRKWQQOU-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(=O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C56H90O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)7 16'-({5-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-19'-hydroxy-5,7',9' 1227.3 131751416 BXGC0005375 Yayoisaponin A C56H92O29 QBIKOFFLVHAXAD-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C56H92O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)7 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihyd 1229.31 5101819 BXGC0005376 26-Methyl nigranoate C31H48O4 IVXMRCQSVUIHRC-YVNNLAQVSA-N COC(=O)C(\C)=C/CCC(C)C1CCC2(C)C3CCC(C(C)=C)C4(CCC(O)=O)CC34CCC12C InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10- 3-{5-[(5Z)-7-methoxy-6-methyl-7-oxohept-5-en-2-yl]-4,8-dimethyl-12-(prop-1-en-2-yl)tetracyclo[7.5.0.01,13.0?,?]tetradecan-13-yl}propanoic acid 484.71 131751418 BXGC0005377 Theasaponin E1 C59H90O27 WWVKOCDDDWJQLC-VROXFSQNSA-N C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)2 6-{[9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxa 1231.33 131751419 BXGC0005378 Theasaponin E2 C59H90O27 RPFAABJEBARVGF-VROXFSQNSA-N C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)2 6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl 1231.33 131751420 BXGC0005379 Gibberellin A20 13-glucoside C25H34O10 ZXTKKUHKNXKMEL-UHFFFAOYSA-N CC12CCCC3(OC1=O)C1CCC4(CC1(CC4=C)C(C23)C(O)=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C25H34O10/c1-11-8-23-10-24(11,34-20-17(29)16(28)15(27)12(9-26)33-20)7-4-13(23)25-6-3-5-22(2,21(32)35-25)18(25)14(23)19(30)31/h12-18,20,26-29H,1,3-10H2,2H3,(H,30,31) 11-methyl-6-methylidene-16-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 494.53 14258563 BXGC0005380 Gibberellin A55 C19H24O7 QNHFLCWFHADENI-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(C(O)CC4C3(OC1=O)C(O)CC2O)C(=C)C5 InChI=1S/C19H24O7/c1-7-5-18-6-8(7)9(20)3-10(18)19-12(22)4-11(21)17(2,16(25)26-19)14(19)13(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24) 4,12,14-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 364.39 131751421 BXGC0005381 (5x,6x)-5,6-Epoxyergosta-7,22-dien-3-ol C28H44O2 KVMYKLHJBYIOKD-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=CC4OC44CC(O)CCC4(C)C3CCC12C InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29H,9-14,16H2,1-6H3/b8-7+ 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-10-en-5-ol 412.65 6163727 BXGC0005382 (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan C30H24O10 LQRHGTVFFPMWCG-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2 5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 544.51 4023574 BXGC0005383 12,15-cis-Squamostatin A C37H66O8 HKIHGTSLUYNNHM-UHFFFAOYSA-N CCCCCCC(O)CCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCCCC2=CC(C)OC2=O)O1 InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3 3-[9-(5-{4-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]-1,4-dihydroxybutyl}oxolan-2-yl)nonyl]-5-methyl-2,5-dihydrofuran-2-one 638.92 5321489 BXGC0005384 Cannogenol 3-[glucosyl-(1->4)-2,6-dideoxy-xylohexoside] C35H54O13 SKYFMHBUKICSBY-UHFFFAOYSA-N CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(CO)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1 InChI=1S/C35H54O13/c1-17-31(48-32-30(42)29(41)28(40)25(14-36)47-32)24(38)13-27(45-17)46-20-5-9-34(16-37)19(12-20)3-4-23-22(34)6-8-33(2)21(7-10-35(23,33)43)18-11-26(39)44-15-18/h11,17,19-25,27-32,36-38,40-43H,3-10,12-16H2,1-2H3 4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 682.8 131751422 BXGC0005385 Tsugaric acid A 21-glucosyl ester C38H60O9 LVGXQNCCBAHXHL-UHFFFAOYSA-N CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoate 660.88 85124571 BXGC0005386 Betavulgaroside VI C47H72O21 RUORMQGDEFZFBR-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H72O21/c1-42(2)13-15-47(41(62)68-39-30(54)29(53)28(52)23(18-48)64-39)16-14-45(5)21(22(47)17-42)7-8-25-43(3)11-10-26(44(4,20-49)24(43)9-12-46(25,45)6)65-40-32(56)34(31(55)35(67-40)37(60)61)66-38(33(57)36(58)59)63-19-27(50)51/h7,22-26,28-35,38-4 4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]ox 973.06 73109691 BXGC0005387 Betavulgaroside VII C41H62O16 CGACRJSIKAAWCW-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C41H62O16/c1-36(2)13-15-41(35(52)53)16-14-39(5)20(21(41)17-36)7-8-23-37(3)11-10-24(38(4,19-42)22(37)9-12-40(23,39)6)55-34-27(46)29(26(45)30(57-34)32(50)51)56-33(28(47)31(48)49)54-18-25(43)44/h7,21-24,26-30,33-34,42,45-47H,8-19H2,1-6H3,(H,43,44)(H 6-{[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid 810.92 85212072 BXGC0005388 (+)-Setoclavine C16H18N2O BGVUWLLRNRBDAY-UHFFFAOYSA-N CN1CC(C)(O)C=C2C1CC1=CNC3=CC=CC2=C13 InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,?.012,1?]hexadeca-1(16),2,9,12,14-pentaen-4-ol 254.33 10060886 BXGC0005389 Tanakamine C13H17NO2 YIOZHBVIUYOSFP-UHFFFAOYSA-N CC(C)(O)C(CO)C1=CNC2=CC=CC=C12 InChI=1S/C13H17NO2/c1-13(2,16)11(8-15)10-7-14-12-6-4-3-5-9(10)12/h3-7,11,14-16H,8H2,1-2H3 2-(1H-indol-3-yl)-3-methylbutane-1,3-diol 219.28 101417302 BXGC0005390 Tanakine C13H17NO2 JPRWHAIHJJJQTF-UHFFFAOYSA-N CC(C)(O)C(O)CC1=CNC2=CC=CC=C12 InChI=1S/C13H17NO2/c1-13(2,16)12(15)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-16H,7H2,1-2H3 1-(1H-indol-3-yl)-3-methylbutane-2,3-diol 219.28 57357311 BXGC0005391 Moschamindole C20H18N2O4 GEJUXZYANAYHRZ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=C3C1C(=O)NCCC1=CNC(C=C2)=C31 InChI=1S/C20H18N2O4/c1-25-15-8-10(2-4-13(15)23)19-18-17-14(26-19)5-3-12-16(17)11(9-22-12)6-7-21-20(18)24/h2-5,8-9,18-19,22-23H,6-7H2,1H3,(H,21,24) 3-(4-hydroxy-3-methoxyphenyl)-2-oxa-6,11-diazatetracyclo[7.5.2.0?,1?.012,1?]hexadeca-1(15),9,12(16),13-tetraen-5-one 350.37 73074609 BXGC0005392 (S)-Homostachydrine C8H15NO2 XULZWQRXYTVUTE-ZETCQYMHSA-N C[N+]1(C)CCCC[C@H]1C([O-])=O InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/t7-/m0/s1 (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylate 157.21 441447 BXGC0005393 4-Acetyl-1-methylcyclohexene C9H14O HOBBEYSRFFJETF-UHFFFAOYSA-N CC(=O)C1CCC(C)=CC1 InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3 1-(4-methylcyclohex-3-en-1-yl)ethan-1-one 138.21 93019 CHEMBL1990994 BXGC0005394 (??)-Aegeline C18H19NO3 QRFDENJATPJOKG-KPKJPENVSA-N COC1=CC=C(C=C1)C(O)CNC(=O)\C=C\C1=CC=CC=C1 InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+ (2E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide 297.35 15558419 BXGC0005395 Nigellimine N-oxide C12H13NO3 GVQWAJKTFATJEW-UHFFFAOYSA-N COC1=C(OC)C=C2C(C)=N(=O)C=CC2=C1 InChI=1S/C12H13NO3/c1-8-10-7-12(16-3)11(15-2)6-9(10)4-5-13(8)14/h4-7H,1-3H3 6,7-dimethoxy-1-methyl-2?f?-isoquinolin-2-one 219.24 69131015 BXGC0005396 Lepidine C21H20N4O2 YDQJXVYGARVLRT-UHFFFAOYSA-N COC1=CC=CC(CC2=NC=CN2)=C1OC1=CC=CC(CC2=NC=CN2)=C1 InChI=1S/C21H20N4O2/c1-26-18-7-3-5-16(14-20-24-10-11-25-20)21(18)27-17-6-2-4-15(12-17)13-19-22-8-9-23-19/h2-12H,13-14H2,1H3,(H,22,23)(H,24,25) 2-({2-[3-(1H-imidazol-2-ylmethyl)phenoxy]-3-methoxyphenyl}methyl)-1H-imidazole 360.41 131751423 BXGC0005397 Na,Na-Dimethylhistamine C7H13N3 ZJDIMSMQXMWMCF-UHFFFAOYSA-N CN(C)CCC1=CN=CN1 InChI=1S/C7H13N3/c1-10(2)4-3-7-5-8-6-9-7/h5-6H,3-4H2,1-2H3,(H,8,9) [2-(1H-imidazol-5-yl)ethyl]dimethylamine 139.2 12656 CHEMBL12704 BXGC0005398 (-)-alpha-Narcotine C22H23NO7 AKNNEGZIBPJZJG-MSOLQXFVSA-N [H][C@@]1(OC(=O)C2=C1C=CC(OC)=C2OC)[C@]1([H])N(C)CCC2=CC3=C(OCO3)C(OC)=C12 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one 413.42 275196 DB06174 50424716 CHEMBL364713 BXGC0005399 Narcotoline C21H21NO7 LMGZCSKYOKDBES-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(OC2=O)C1N(C)CCC2=CC3=C(OCO3)C(O)=C12 InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3 3-{4-hydroxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,7-dimethoxy-1,3-dihydro-2-benzofuran-1-one 399.39 3496496 BXGC0005400 Mytilin B C14H23N2O8 VIZAVBQHHMQOQF-CXUHLZMHSA-O COC1=C(CC(O)(CO)C\C1=[NH+]/C(C(C)O)C(O)=O)NCC(O)=O InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,15,17-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/p+1/b16-9+ (2R,3S)-2-{[(1Z)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxybutanoic acid 347.34 BXGC0005401 Sorgoleone 358 C22H30O4 FGWRUVXUQWGLOX-HHWLVVFRSA-N COC1=CC(=O)C(O)=C(CCCCCCC\C=C\C\C=C\CC=C)C1=O InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+ 2-hydroxy-5-methoxy-3-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]cyclohexa-2,5-diene-1,4-dione 358.47 14427830 BXGC0005402 Honyumine C20H19NO5 DCEKPLXGLUMXMB-UHFFFAOYSA-N COC1=C(O)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O)=C1C2=O InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-12-15(17(10)23)18(24)11-5-6-13(22)19(25-4)16(11)21(12)3/h5-9,22-23H,1-4H3 5,9-dihydroxy-10-methoxy-2,2,11-trimethyl-6,11-dihydro-2H-1-oxa-11-azatetracen-6-one 353.37 13965865 BXGC0005403 Rutagravine C19H17NO5 SWALXCKAJQTSAC-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC3C1OCC3(C)O)C=C2O InChI=1S/C19H17NO5/c1-19(23)8-24-17-14-12(25-18(17)19)7-11(21)13-15(14)20(2)10-6-4-3-5-9(10)16(13)22/h3-7,17-18,21,23H,8H2,1-2H3 6,11-dihydroxy-6,20-dimethyl-4,8-dioxa-20-azapentacyclo[10.8.0.02,?.03,?.01?,1?]icosa-1(12),2(9),10,14,16,18-hexaen-13-one 339.34 5465778 CHEMBL1977455 BXGC0005404 Retrofractamide A C20H25NO3 BPSWISYORIWKCT-FCGWLDPVSA-N CC(C)CNC(=O)\C=C\C=C\CC\C=C\C1=CC2=C(OCO2)C=C1 InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+ (2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide 327.42 11012859 CHEMBL255152 BXGC0005405 Pipercide C22H29NO3 RPOYGOULCHMVBB-ADDDGJNWSA-N CC(C)CNC(=O)\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1 InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)/b8-6+,11-9+,12-10+ (2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide 355.47 5372162 50430462 CHEMBL257943 BXGC0005406 Cadabicine C25H29N3O4 QBKGCCSZLPZTIE-INOXDZRUSA-N OC1=CC=C2C=C1OC1=CC=C(C=C1)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2 InChI=1S/C25H29N3O4/c29-22-11-6-20-8-13-25(31)27-16-2-1-14-26-15-3-17-28-24(30)12-7-19-4-9-21(10-5-19)32-23(22)18-20/h4-13,18,26,29H,1-3,14-17H2,(H,27,31)(H,28,30)/b12-7+,13-8+ (8E,22E)-2-oxa-11,16,20-triazatricyclo[22.2.2.13,?]nonacosa-1(26),3,5,7(29),8,10,20,22,24,27-decaene-4,10,21-triol 435.52 BXGC0005407 Koenoline C14H13NO2 KNKVHLASDDREQS-UHFFFAOYSA-N COC1=CC(CO)=CC2=C1NC1=CC=CC=C21 InChI=1S/C14H13NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-7,15-16H,8H2,1H3 (1-methoxy-9H-carbazol-3-yl)methanol 227.26 375152 CHEMBL503498 BXGC0005408 Fagomine C6H13NO3 YZNNBIPIQWYLDM-UHFFFAOYSA-N OCC1NCCC(O)C1O InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2 (2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol 147.17 3553645 BXGC0005409 3alpha-Tigloyloxytropane N-oxide C13H21NO3 VNARLHBYSZUQEN-RUDMXATFSA-N C\C=C(/C)C(=O)OC1CC2CCC(C1)N2(C)=O InChI=1S/C13H21NO3/c1-4-9(2)13(15)17-12-7-10-5-6-11(8-12)14(10,3)16/h4,10-12H,5-8H2,1-3H3/b9-4+ 8-methyl-8-oxo-8?f?-azabicyclo[3.2.1]octan-3-yl (2E)-2-methylbut-2-enoate 239.31 131751426 BXGC0005410 2-Hydroxy-3-methyl-9H-carbazole C13H11NO ZLOJFAGTWDOURE-UHFFFAOYSA-N CC1=C(O)C=C2NC3=CC=CC=C3C2=C1 InChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-12(10)7-13(8)15/h2-7,14-15H,1H3 3-methyl-9H-carbazol-2-ol 197.23 3459141 CHEMBL1927325 BXGC0005411 2-Methoxy-3-methyl-9H-carbazole C14H13NO XYYYPIAQQFQTAN-UHFFFAOYSA-N COC1=C(C)C=C2C(NC3=CC=CC=C23)=C1 InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-13(11)8-14(9)16-2/h3-8,15H,1-2H3 2-methoxy-3-methyl-9H-carbazole 211.26 11052947 CHEMBL1501672 BXGC0005412 Flazine methyl ether C18H14N2O4 DTVVELLZKPXBHH-UHFFFAOYSA-N COCC1=CC=C(O1)C1=C2NC3=CC=CC=C3C2=CC(=N1)C(O)=O InChI=1S/C18H14N2O4/c1-23-9-10-6-7-15(24-10)17-16-12(8-14(20-17)18(21)22)11-4-2-3-5-13(11)19-16/h2-8,19H,9H2,1H3,(H,21,22) 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid 322.31 131751427 BXGC0005413 N-Carbamoylputrescine C5H13N3O YANFYYGANIYHGI-UHFFFAOYSA-N NCCCCNC(O)=N InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9) N-(4-aminobutyl)carbamimidic acid 131.18 502 BXGC0005414 Flazine C17H12N2O4 USBWYUYKHHILLZ-UHFFFAOYSA-N OCC1=CC=C(O1)C1=C2NC3=CC=CC=C3C2=CC(=N1)C(O)=O InChI=1S/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22) 1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid 308.29 5377686 CHEMBL1822160 BXGC0005415 4-Hydroxycinnamoylagmatine C14H20N4O2 AKIHYQWCLCDMMI-VMPITWQZSA-N NC(=N)NCCCCNC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+ (2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide 276.33 5280691 CHEMBL568603 BXGC0005416 4-Coumaroylputrescine C13H18N2O2 CJHDBEPXEKGBDW-YVMONPNESA-N NCCCCNC(=O)\C=C/C1=CC=C(O)C=C1 InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/b8-5- (2Z)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide 234.29 131751428 BXGC0005417 4-Coumaroyl-2-hydroxyputrescine C13H18N2O3 XBVRGBGSLROQIA-ZZXKWVIFSA-N NCCC(O)CNC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C13H18N2O3/c14-8-7-12(17)9-15-13(18)6-3-10-1-4-11(16)5-2-10/h1-6,12,16-17H,7-9,14H2,(H,15,18)/b6-3+ (2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide 250.29 101755293 BXGC0005418 Subaphylline C14H20N2O3 SFUVCMKSYKHYLD-ALCCZGGFSA-N COC1=C(O)C=CC(\C=C/C(=O)NCCCCN)=C1 InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5- (2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 264.32 92339985 BXGC0005419 Sinapoylputrescine C15H22N2O4 ZYERUQAOCQZPJW-WAYWQWQTSA-N COC1=CC(\C=C/C(=O)NCCCCN)=CC(OC)=C1O InChI=1S/C15H22N2O4/c1-20-12-9-11(10-13(21-2)15(12)19)5-6-14(18)17-8-4-3-7-16/h5-6,9-10,19H,3-4,7-8,16H2,1-2H3,(H,17,18)/b6-5- (2Z)-N-(4-aminobutyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide 294.35 131751429 BXGC0005420 Feruloyl-2-hydroxyputrescine C14H20N2O4 MHXWDKFRPOVGGG-HWKANZROSA-N COC1=CC(\C=C\C(=O)NCC(O)CCN)=CC=C1O InChI=1S/C14H20N2O4/c1-20-13-8-10(2-4-12(13)18)3-5-14(19)16-9-11(17)6-7-15/h2-5,8,11,17-18H,6-7,9,15H2,1H3,(H,16,19)/b5-3+ (2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 280.32 131751430 BXGC0005421 Di-4-coumaroylputrescine C22H24N2O4 PYVBFDCHJDMSMM-FNCQTZNRSA-N OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1 InChI=1S/C22H24N2O4/c25-19-9-3-17(4-10-19)7-13-21(27)23-15-1-2-16-24-22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16H2,(H,23,27)(H,24,28)/b13-7+,14-8+ (2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide 380.44 44241258 BXGC0005422 Dicaffeoylputrescine C22H24N2O6 WKIWXOKCKNMLIX-NXZHAISVSA-N OC1=CC=C(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C22H24N2O6/c25-17-7-3-15(13-19(17)27)5-9-21(29)23-11-1-2-12-24-22(30)10-6-16-4-8-18(26)20(28)14-16/h3-10,13-14,25-28H,1-2,11-12H2,(H,23,29)(H,24,30)/b9-5+,10-6+ (2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamide 412.44 11538839 CHEMBL197015 BXGC0005423 Diferuloylputrescine C24H28N2O6 CHEMZHJQHCVLFI-MKICQXMISA-N COC1=CC(\C=C\C(=O)NCCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30)/b11-7+,12-8+ (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamide 440.49 5321825 CHEMBL1088758 BXGC0005424 N1,N10-Dicoumaroylspermidine C25H31N3O4 QYBCBMVQSCJMSA-VOMDNODZSA-N OC1=CC=C(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\C2=CC=C(O)C=C2)C=C1 InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ (2E)-3-(4-hydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide 437.53 15270795 BXGC0005425 Caffeoylferuloylspermidine C26H33N3O6 YUUGXIVVDZSRNR-MKICQXMISA-N COC1=C(O)C=CC(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)=C1 InChI=1S/C26H33N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-25(33)28-15-3-2-13-27-14-4-16-29-26(34)11-7-19-5-9-21(30)23(32)17-19/h5-12,17-18,27,30-32H,2-4,13-16H2,1H3,(H,28,33)(H,29,34)/b11-7+,12-8+ (2E)-3-(3,4-dihydroxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide 483.56 131751431 BXGC0005426 N1,N10-Diferuloylspermidine C27H35N3O6 IGHVUFYLAJSILE-UQXQTEIVSA-N COC1=CC(\C=C\C(=O)NCCCCNCCCNC(=O)\C=C/C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-16-4-3-14-28-15-5-17-30-27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,28,31-32H,3-5,14-17H2,1-2H3,(H,29,33)(H,30,34)/b12-8+,13-9- (2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[3-({4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}amino)propyl]prop-2-enamide 497.58 131751432 BXGC0005427 Sinapoylspermine C21H36N4O4 WBJCGTCMGYUEFL-FPLPWBNLSA-N COC1=CC(\C=C/C(=O)N(CCCN)CCCCNCCCN)=CC(OC)=C1O InChI=1S/C21H36N4O4/c1-28-18-15-17(16-19(29-2)21(18)27)7-8-20(26)25(14-6-10-23)13-4-3-11-24-12-5-9-22/h7-8,15-16,24,27H,3-6,9-14,22-23H2,1-2H3/b8-7- (2Z)-N-(3-aminopropyl)-N-{4-[(3-aminopropyl)amino]butyl}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide 408.53 131751433 BXGC0005428 Graveoline C17H13NO3 COBBNRKBTCBWQP-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C=C1C1=CC2=C(OCO2)C=C1 InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 2-(2H-1,3-benzodioxol-5-yl)-1-methyl-1,4-dihydroquinolin-4-one 279.29 353825 CHEMBL1371756 BXGC0005429 Epiestradiol C18H24O2 VOXZDWNPVJITMN-UHFFFAOYSA-N CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2O InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 (1S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5-triene-5,14-diol 272.38 450 50005414 CHEMBL412 BXGC0005430 Baptifoline C15H20N2O2 AOOCSKCGZYCEJX-UHFFFAOYSA-N OC1CCN2CC3CC(CN4C(=O)C=CC=C34)C2C1 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2 12-hydroxy-7,15-diazatetracyclo[7.7.1.02,?.01?,1?]heptadeca-2,4-dien-6-one 260.33 621307 BXGC0005431 Plantagonine C10H11NO2 RLNQBGQGMYNOCX-UHFFFAOYSA-N CC1CCC2=C1C=NC=C2C(O)=O InChI=1S/C10H11NO2/c1-6-2-3-7-8(6)4-11-5-9(7)10(12)13/h4-6H,2-3H2,1H3,(H,12,13) 7-methyl-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid 177.2 12300211 BXGC0005432 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium C18H22NO2 XLWXLZKPQFKGJS-UHFFFAOYSA-O CC1CCC2=C(CO)C=[N+](CCC3=CC=C(O)C=C3)C=C12 InChI=1S/C18H21NO2/c1-13-2-7-17-15(12-20)10-19(11-18(13)17)9-8-14-3-5-16(21)6-4-14/h3-6,10-11,13,20H,2,7-9,12H2,1H3/p+1 4-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium 284.37 5315162 BXGC0005433 (S)-Valerianine C11H15NO ZRJLCVQCZVXUFB-UHFFFAOYSA-N COCC1=C2CCC(C)C2=CN=C1 InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3 4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridine 177.24 182008 BXGC0005434 Gentiatibetine C9H11NO2 HCBOYQSYWSEVID-UHFFFAOYSA-N CC1=C2C(O)OCCC2=CC=N1 InChI=1S/C9H11NO2/c1-6-8-7(2-4-10-6)3-5-12-9(8)11/h2,4,9,11H,3,5H2,1H3 8-methyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-ol 165.19 5317559 BXGC0005435 Pipermethystine C16H17NO4 JLNNQCUATONMIT-UHFFFAOYSA-N CC(=O)OC1CN(C(=O)CCC2=CC=CC=C2)C(=O)C=C1 InChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3 6-oxo-1-(3-phenylpropanoyl)-1,2,3,6-tetrahydropyridin-3-yl acetate 287.31 194391 BXGC0005436 1-Hydroxy-3-methyl-9H-carbazole C13H11NO IKITXHOOBOBUFJ-UHFFFAOYSA-N CC1=CC2=C(NC3=CC=CC=C23)C(O)=C1 InChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-13(10)12(15)7-8/h2-7,14-15H,1H3 3-methyl-9H-carbazol-1-ol 197.23 607542 BXGC0005437 Aurasperone D C31H24O10 DVSATZLPJVYIRI-UHFFFAOYSA-N COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(O)=C1)C1=C(OC)C2=C(O)C3=C(OC(C)=CC3=O)C=C2C=C1OC InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3 5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one 556.52 155008 BXGC0005438 Pectenotoxin 1 C47H70O15 KJWMGLBVDNMNQW-GVLZMTCSSA-N CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CO)CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)O4)C1O InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,5 (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,3?.12,?.12?,2?.12?,2?.12?,32.012,1?]tritetraconta-8,10-diene-18,31-dione 875.05 14353730 BXGC0005439 Pectenotoxin 2 C47H70O14 PTKFEDGHUVZLPL-UGXWGHHOSA-N CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(C)CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)O4)C1O InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8- (8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,3?.12,?.12?,2?.12?,2?.12?,32.012,1?]tritetraconta-8,10-diene-18,31-dione 859.05 BXGC0005440 Pectenotoxin 3 C47H68O15 BFHAYPLBUQVNNJ-GVLZMTCSSA-N CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(/C)\C=C\C3O2)O5)C=O)O4)C1O InChI=1S/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,5 (8E,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,3?.12,?.12?,2?.12?,2?.12?,32.012,1?]tritetraconta-8,10-diene-35-carbaldehyde 873.03 14353734 BXGC0005441 Desglucodesrhamnoparillin C39H64O13 XERVTTUAMKCJIM-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H64O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h18-36,40-46H,5-17H2,1-4H3 2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 740.92 266501 BXGC0005442 Testosterone C19H28O2 MUMGGOZAMZWBJJ-UHFFFAOYSA-N CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3 (1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 288.42 5408 50025452 CHEMBL268313 BXGC0005443 24-Methylenelophenol C29H48O RSMKYRDCCSNYFM-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3 (1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 625278 BXGC0005444 Lyciumoside IV C38H64O16 OEOWMDSFDQHCFJ-IDGBGVIZSA-N CC1OC(OC2C(CO)OC(OC(C)(CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)COC3OC(CO)C(O)C(O)C3O)C=C)C(O)C2O)C(O)C(O)C1O InChI=1S/C38H64O16/c1-7-38(6,54-37-33(48)30(45)34(25(18-40)52-37)53-36-32(47)28(43)26(41)23(5)50-36)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)19-49-35-31(46)29(44)27(42)24(17-39)51-35/h7,11,14-15,23-37,39-48H,1,8-10,12-13,16-19H2,2-6H3/b20-11-,21-15+,22-14+ 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 776.91 131751438 BXGC0005445 Lyciumoside VI C44H74O20 VWZHZYXUGKPPIX-PRMGPUFCSA-N CC1OC(OCC2OC(OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC3OC(CO)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C=C)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C44H74O20/c1-8-44(7,64-43-38(56)34(52)39(26(18-45)61-43)63-42-37(55)32(50)29(47)25(6)60-42)17-11-16-22(3)13-9-12-21(2)14-10-15-23(4)19-57-41-36(54)33(51)30(48)27(62-41)20-58-40-35(53)31(49)28(46)24(5)59-40/h8,12,15-16,24-43,45-56H,1,9-11,13-14,17 2-[(6-{[(2E,6Z,10E)-14-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol 923.05 131751439 BXGC0005446 Lyciumoside VII C44H74O21 SXABFGWDVXEPQT-WMKUFMTOSA-N CC1OC(OCC2OC(OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC3OC(CO)C(O)C(O)C3O)C=C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C44H74O21/c1-7-44(6,65-42-38(57)34(53)30(49)26(18-46)62-42)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)19-58-43-39(64-41-37(56)33(52)29(48)25(17-45)61-41)35(54)31(50)27(63-43)20-59-40-36(55)32(51)28(47)24(5)60-40/h7,11,14-15,24-43,45-57H,1,8-10,12-13 2-[(3,4-dihydroxy-6-{[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol 939.05 131751440 BXGC0005447 Lyciumoside IX C35H56O15 YBNJPPHBFMDKTB-AFAFYZGOSA-N C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C InChI=1S/C35H56O15/c1-6-35(5,50-34-32(45)30(43)28(41)24(49-34)19-46-26(39)16-25(37)38)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)18-47-33-31(44)29(42)27(40)23(17-36)48-33/h6,10,13-14,23-24,27-34,36,40-45H,1,7-9,11-12,15-19H2,2-5H3,(H,37,38)/b20-10-,21-14+,22- 3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid 716.81 131751441 BXGC0005448 AF Toxin II C17H24O6 PXZGUAVTZUPRMI-WDGPHVMXSA-N CCC(C)C(O)C(=O)OC(\C=C\C=C/C=C/C(O)=O)C1(C)CO1 InChI=1S/C17H24O6/c1-4-12(2)15(20)16(21)23-13(17(3)11-22-17)9-7-5-6-8-10-14(18)19/h5-10,12-13,15,20H,4,11H2,1-3H3,(H,18,19)/b6-5-,9-7+,10-8+ (2E,4Z,6E)-8-[(2-hydroxy-3-methylpentanoyl)oxy]-8-(2-methyloxiran-2-yl)octa-2,4,6-trienoic acid 324.37 131751442 BXGC0005449 (9Z,11R,12S,13S,15Z)-12,13-Epoxy-11-hydroxy-9,15-octadecadienoic acid C18H30O4 XHMGEKKHSKIGMI-JCMSFEFZSA-N CC\C=C/CC1OC1C(O)\C=C\CCCCCCCC(O)=O InChI=1S/C18H30O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h3,9-10,12,15-16,18-19H,2,4-8,11,13-14H2,1H3,(H,20,21)/b9-3-,12-10+ (9E)-11-hydroxy-11-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}undec-9-enoic acid 310.43 131751443 BXGC0005450 Gonyautoxin I C10H17N7O9S CETRDCWBMBILAL-UHFFFAOYSA-N NC(=O)OCC1C2NC(=N)NC22N(CC(OS(O)(=O)=O)C2(O)O)C(=N)N1O InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24) {4-[(carbamoyloxy)methyl]-5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl}oxidanesulfonic acid 411.35 BXGC0005451 Gonyautoxin II C10H17N7O8S ARSXTTJGWGCRRR-UHFFFAOYSA-N NC(=O)OCC1NC(=N)N2CC(OS(O)(=O)=O)C(O)(O)C22NC(=N)NC12 InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23) {4-[(carbamoyloxy)methyl]-10,10-dihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl}oxidanesulfonic acid 395.35 53461849 BXGC0005452 Protogonyautoxin 3 C10H17N7O12S2 HUDHMIUZDXZZRC-UHFFFAOYSA-N ON1C(COC(=O)NS(O)(=O)=O)C2NC(=N)NC22N(CC(OS(O)(=O)=O)C2(O)O)C1=N InChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,12,19-21H,1-2H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27) [5,10,10-trihydroxy-2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid 491.41 BXGC0005453 Protogonyautoxin I C10H17N7O11S2 OKSSKVHGKYJNLL-UHFFFAOYSA-N OC1(O)C(CN2C(=N)NC(COC(=O)NS(O)(=O)=O)C3NC(=N)NC123)OS(O)(=O)=O InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26) [10,10-dihydroxy-2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid 475.41 53461850 BXGC0005454 Gonyautoxin VI C10H17N7O8S ALRRPAKWGUBPBK-UHFFFAOYSA-N ON1C(COC(=O)NS(O)(=O)=O)C2NC(=N)NC22N(CCC2(O)O)C1=N InChI=1S/C10H17N7O8S/c11-6-13-5-4(3-25-8(18)15-26(22,23)24)17(21)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-21H,1-3H2,(H,15,18)(H3,11,13,14)(H,22,23,24) 2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purine-5,10,10-triol 395.35 BXGC0005455 Gonyautoxin V C10H17N7O7S JKKCSFJSULZNDN-UHFFFAOYSA-N OC1(O)CCN2C(=N)NC(COC(=O)NS(O)(=O)=O)C3NC(=N)NC123 InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23) 2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purine-10,10-diol 379.35 14917387 BXGC0005456 S-(2-Aminoethyl)-L-cysteine C5H12N2O2S GHSJKUNUIHUPDF-UHFFFAOYSA-N NCCSCC(N)C(O)=O InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) 2-amino-3-[(2-aminoethyl)sulfanyl]propanoic acid 164.23 20049 CHEMBL2010208 BXGC0005457 20-Hydroxyrutacridone epoxide C19H17NO5 OJJHKXKXZMBCHJ-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C1(CO)CO1)C=C2O InChI=1S/C19H17NO5/c1-20-12-5-3-2-4-10(12)18(23)16-13(22)7-14-11(17(16)20)6-15(25-14)19(8-21)9-24-19/h2-5,7,15,21-22H,6,8-9H2,1H3 5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 339.34 100916216 BXGC0005458 Oxopurpureine C21H19NO6 AZTLZBDEFBJZQG-UHFFFAOYSA-N COC1=C(OC)C=C2C(=C1)C(=O)C1=NC=CC3=C1C2=C(OC)C(OC)=C3OC InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3 4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one 381.38 284998 52490 CHEMBL456295 BXGC0005459 Lambertine C20H19NO4 FZAGOOYMTPGPGF-UHFFFAOYSA-N COC1=CC=C2C=C3N(CCC4=CC5=C(OCO5)C=C34)CC2=C1OC InChI=1S/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,1?.0?,?.01?,2?]henicosa-1(21),2,4(8),9,15,17,19-heptaene 337.37 10217 CHEMBL11848 BXGC0005460 2,4-Undecadiene-8,10-diynoic acid 2,3-dehydropiperidide C16H17NO OGBLCPGFTJJOTG-BRSIODNASA-N O=C(\C=C\C=C/CCC#CC#C)N1CCCC=C1 InChI=1S/C16H17NO/c1-2-3-4-5-6-7-8-10-13-16(18)17-14-11-9-12-15-17/h1,7-8,10-11,13-14H,5-6,9,12,15H2/b8-7-,13-10+ (2E,4Z)-1-(1,2,3,4-tetrahydropyridin-1-yl)undeca-2,4-dien-8,10-diyn-1-one 239.31 131751446 BXGC0005461 Chalciporone C16H21NO WOIOXNFWBXFNFJ-QTJNYWJXSA-N CCC(=O)CC\C=C\C=C/C1=NC(C)=CC=CC1 InChI=1S/C16H21NO/c1-3-16(18)13-7-5-4-6-11-15-12-9-8-10-14(2)17-15/h4-6,8-11H,3,7,12-13H2,1-2H3/b5-4+,11-6- (6E,8Z)-9-(7-methyl-3H-azepin-2-yl)nona-6,8-dien-3-one 243.34 131751447 BXGC0005462 Dehydroisochalciporone C16H19NO WJIGOTVFVWHJRY-BYWROCKKSA-N CCC(=O)\C=C/C=C/C=C\C1=NC(C)C=CC=C1 InChI=1S/C16H19NO/c1-3-16(18)13-7-5-4-6-11-15-12-9-8-10-14(2)17-15/h4-14H,3H2,1-2H3/b5-4+,11-6-,13-7- (4Z,6E,8Z)-9-(2-methyl-2H-azepin-7-yl)nona-4,6,8-trien-3-one 241.33 131751448 BXGC0005463 4,6-Dihydroxy-2-quinolinecarboxylic acid C10H7NO4 CQUUHDQRJWXDPY-UHFFFAOYSA-N OC(=O)C1=CC(=O)C2=CC(O)=CC=C2N1 InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15) 6-hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid 205.17 440752 BXGC0005464 (2E,4E,6Z)-2,4,6-Decatrienoic acid dehydropiperidide C15H21NO MYQLSFPPFMXWEZ-YXMVYKBFSA-N CCC\C=C\C=C/C=C/C(=O)N1CCCC=C1 InChI=1S/C15H21NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h4-7,9-10,12-13H,2-3,8,11,14H2,1H3/b5-4+,7-6-,12-9+ (2E,4Z,6E)-1-(1,2,3,4-tetrahydropyridin-1-yl)deca-2,4,6-trien-1-one 231.33 131751449 BXGC0005465 2,4,6,8-Decatetraenoic acid dehydropiperidide C15H19NO JLBTYPJRECBOEI-XOSAMSDTSA-N C\C=C\C=C\C=C/C=C/C(=O)N1CCCC=C1 InChI=1S/C15H19NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h2-7,9-10,12-13H,8,11,14H2,1H3/b3-2+,5-4+,7-6-,12-9+ (2E,4Z,6E,8E)-1-(1,2,3,4-tetrahydropyridin-1-yl)deca-2,4,6,8-tetraen-1-one 229.32 131751450 BXGC0005466 Dimethicone C6H18OSi2 UQEAIHBTYFGYIE-UHFFFAOYSA-N C[Si](C)(C)O[Si](C)(C)C InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3 trimethyl[(trimethylsilyl)oxy]silane 162.38 24764 CHEMBL3184090 BXGC0005467 Fragransin C1 C21H26O6 KBIHHHDCLJQNHG-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 374.43 13870578 BXGC0005468 Honyudisin C19H20O4 QMEMHCMQAQFMEL-UHFFFAOYSA-N CC(C)=CCC1=C2OC(C)(C)C=CC2=C2OC(=O)C=CC2=C1O InChI=1S/C19H20O4/c1-11(2)5-6-13-16(21)12-7-8-15(20)22-17(12)14-9-10-19(3,4)23-18(13)14/h5,7-10,21H,6H2,1-4H3 5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-2H,8H-pyrano[2,3-f]chromen-2-one 312.36 13965870 BXGC0005469 Honyucitrin C25H26O5 DOFKPAVSYGZVQD-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC(CC=C(C)C)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C25H26O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-13,26-27,29H,7-8H2,1-4H3 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one 406.47 44257865 BXGC0005470 Fragransol A C21H26O6 DHRVKFSLKMAPEL-UHFFFAOYSA-N COC(C(C)O)C1=CC2=C(OC(C2C)C2=CC(OC)=C(O)C=C2)C(OC)=C1 InChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3 4-[5-(2-hydroxy-1-methoxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 374.43 14015411 BXGC0005471 Fragransol B C19H22O5 NBJKTAQUPAAPLZ-UHFFFAOYSA-N COC1=CC(CCO)=CC2=C1OC(C2C)C1=CC(OC)=C(O)C=C1 InChI=1S/C19H22O5/c1-11-14-8-12(6-7-20)9-17(23-3)19(14)24-18(11)13-4-5-15(21)16(10-13)22-2/h4-5,8-11,18,20-21H,6-7H2,1-3H3 4-[5-(2-hydroxyethyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 330.38 14015413 BXGC0005472 Fragransin D1 C22H28O6 XEDYWOVSWKYCOS-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3 4-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-methoxyphenol 388.45 14015414 BXGC0005473 Fragransin D3 C22H28O6 AGYZMBXYRZJNNA-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(OC)C=C1 InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 388.45 131751451 BXGC0005474 Safflor Yellow B C48H54O27 WBKUQZJRZIYAJL-JTAXDKCCSA-N OCC(O)C(O)C(O)C(O)C(C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O)C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(=O)\C=C/C2=CC=C(O)C=C2)C1=O InChI=1S/C48H54O27/c49-13-22(56)30(57)36(63)35(62)27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(68)47(72,43(28)70)45-39(66)37(64)31(58)23(14-50)74-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(69)48(73,44(29)71)46-40(67)38(65)32(59)24(15-51)75-46/h 3,4,5-trihydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(2,3,4,5,6-pentahydroxy-1-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}hexyl)-4-[3,4,5-trihydroxy-6-(hyd 1062.93 BXGC0005475 Gomphidic acid C18H12O9 XLCYRDAATIMMJG-SSZFMOIBSA-N OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC(O)=C(O)C(O)=C1)\C1=CC=C(O)C=C1 InChI=1S/C18H12O9/c19-9-3-1-7(2-4-9)13(17(24)25)16-15(23)12(18(26)27-16)8-5-10(20)14(22)11(21)6-8/h1-6,19-23H,(H,24,25)/b16-13- 2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid 372.28 131751453 BXGC0005476 Assafoetidin C24H30O4 FDKWXRYTMNZMOF-SSZFMOIBSA-N C\C(CCC1=C(C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,22,25H,5-6,10-11,14H2,1-4H3/b16-13- 7-{[(2Z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one 382.49 131751454 BXGC0005477 3-Octen-2-one C8H14O ZCFOBLITZWHNNC-VOTSOKGWSA-N CCCC\C=C\C(C)=O InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+ (3E)-oct-3-en-2-one 126.2 5363229 CHEMBL4062155 BXGC0005478 3-(Carboxymethylamino)propanoic acid C5H9NO4 GAUBNQMYYJLWNF-UHFFFAOYSA-N OC(=O)CCNCC(O)=O InChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10) 3-[(carboxymethyl)amino]propanoic acid 147.13 281622 CHEMBL1741719 BXGC0005479 3-[(3-Methylbutyl)nitrosoamino]-2-butanone C9H18N2O2 SJEKZTPKCBODER-UHFFFAOYSA-N CC(C)CCN(N=O)C(C)C(C)=O InChI=1S/C9H18N2O2/c1-7(2)5-6-11(10-13)8(3)9(4)12/h7-8H,5-6H2,1-4H3 3-[(3-methylbutyl)(nitroso)amino]butan-2-one 186.25 51227 BXGC0005480 Isomugineic acid C12H20N2O8 GJRGEVKCJPPZIT-UHFFFAOYSA-N OC(CN1CCC1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22) 1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}azetidine-2-carboxylic acid 320.3 3085404 BXGC0005481 4-O-Methylgalactinol C13H24O11 RSYNCMYDVZFZBP-KEUHYNFLSA-N CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C13H24O11/c1-22-11-8(19)6(17)7(18)9(20)12(11)24-13-10(21)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9+,10-,11+,12+,13-/m1/s1 (1S,2S,3S,4R,5S,6S)-5-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4-tetrol 356.32 10713243 BXGC0005482 4-(Methylthio)-2-oxobutanoic acid C5H8O3S SXFSQZDSUWACKX-UHFFFAOYSA-N CSCCC(=O)C(O)=O InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8) 4-(methylsulfanyl)-2-oxobutanoic acid 148.18 473 DB02238 KMT 154571 CHEMBL1233860 BXGC0005483 7,7'-Dihydroxy-6,8'-bicoumarin C18H10O6 GGNRJMYAXINNLX-UHFFFAOYSA-N OC1=CC2=C(C=CC(=O)O2)C=C1C1=C(O)C=CC2=C1OC(=O)C=C2 InChI=1S/C18H10O6/c19-12-4-1-9-2-5-16(22)24-18(9)17(12)11-7-10-3-6-15(21)23-14(10)8-13(11)20/h1-8,19-20H 7-hydroxy-6-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2H-chromen-2-one 322.27 21588200 BXGC0005484 (-)-Lariciresinol C20H24O6 MHXCIKYXNYCMHY-UHFFFAOYSA-N COC1=CC(CC2COC(C2CO)C2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3 4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenol 360.4 134203 BXGC0005485 2-Acetyl-4,5-dihydrothiazole C5H7NOS FZOZFDAMVVEZSJ-UHFFFAOYSA-N CC(=O)C1=NCCS1 InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3 1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one 129.18 169110 BXGC0005486 Juglone glucoside C16H16O8 AAYYJBZZHJNMEO-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C2C(=O)C=CC3=O)C(O)C(O)C1O InChI=1S/C16H16O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-3-1-2-7-8(18)4-5-9(19)12(7)10/h1-5,11,13-17,20-22H,6H2 5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4-dihydronaphthalene-1,4-dione 336.29 131751456 BXGC0005487 Cyclotetradecane C14H28 KATXJJSCAPBIOB-UHFFFAOYSA-N C1CCCCCCCCCCCCC1 InChI=1S/C14H28/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H2 cyclotetradecane 196.37 67524 BXGC0005488 5-Oxohexanal C6H10O2 UCAQDIQSNVAWBD-UHFFFAOYSA-N CC(=O)CCCC=O InChI=1S/C6H10O2/c1-6(8)4-2-3-5-7/h5H,2-4H2,1H3 5-oxohexanal 114.14 10953466 BXGC0005489 Syoyualdehyde C6H8O2 PEBMIJGMJUFNQE-HYXAFXHYSA-N CC(=O)C(\C)=C/C=O InChI=1S/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3- (2Z)-3-methyl-4-oxopent-2-enal 112.13 12281547 BXGC0005490 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside C36H54O12 ACXRDVCAKSUCPM-UHFFFAOYSA-N CC(=O)OC1CC(CC2=CCC3C(CCC4(C)C(CCC34O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H54O12/c1-17-13-27(48-31(42)18(17)2)35(6,43)25-10-12-36(44)23-8-7-20-14-21(46-32-30(41)29(40)28(39)24(16-37)47-32)15-26(45-19(3)38)34(20,5)22(23)9-11-33(25,36)4/h7,21-30,32,37,39-41,43-44H,8-16H2,1-6H3 14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-3-yl acetate 678.81 85262501 BXGC0005491 (3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside C34H50O11 OJRQAQMTUKIJMK-UHFFFAOYSA-N CC1=C(CO)C(=O)OC(C1)C(C)(O)C1CCC2C3CC=C4CC(CC(=O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C34H50O11/c1-16-11-26(45-30(41)20(16)14-35)34(4,42)24-8-7-21-19-6-5-17-12-18(43-31-29(40)28(39)27(38)23(15-36)44-31)13-25(37)33(17,3)22(19)9-10-32(21,24)2/h5,18-19,21-24,26-29,31,35-36,38-40,42H,6-15H2,1-4H3 6-[1-(2,15-dimethyl-3-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one 634.75 73108380 BXGC0005492 (1R,2R,4R,8R)-p-Menthane-2,8,9-triol C10H20O3 QOYJDVFOAJUXAR-UHFFFAOYSA-N CC1CCC(CC1O)C(C)(O)CO InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3 2-(3-hydroxy-4-methylcyclohexyl)propane-1,2-diol 188.26 73809747 BXGC0005493 Aquifoliunine EIII C36H45NO17 NLOQRURWORDOGK-UHFFFAOYSA-N CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3 [18,19,21,24-tetrakis(acetyloxy)-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,2?.03,23.0?,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate 763.74 131751458 BXGC0005494 Aquifoliunine EIV C42H48N2O18 WYGMSWSZNDHDMQ-UHFFFAOYSA-N CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(=O)C4=CN=CC=C4)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O InChI=1S/C42H48N2O18/c1-19-20(2)36(50)61-33-31(56-22(4)46)35(59-25(7)49)41(18-54-21(3)45)34(58-24(6)48)30(60-37(51)26-12-10-14-43-16-26)28-32(57-23(5)47)42(41,40(33,9)53)62-39(28,8)17-55-38(52)27-13-11-15-44-29(19)27/h10-16,19-20,28,30-35,53H,17-18H2,1-9H 18,19,21,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,2?.03,23.0?,12]pentacosa-7(12),8,10-trien-22-yl pyridine-3-carboxylate 868.83 85368858 BXGC0005495 28-Glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide] C48H76O20 HELVNAROXHFAIE-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)CO)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C48H76O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,20,22-37,39-4 3,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2- 973.11 131751459 BXGC0005496 cis-o-Coumaric acid 2-glucoside C15H18O8 GVRIYIMNJGULCZ-AATRIKPKSA-N OCC1OC(OC2=C(\C=C\C(O)=O)C=CC=C2)C(O)C(O)C1O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+ (2E)-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid 326.3 6275271 BXGC0005497 Syringin C17H24O9 QJVXKWHHAMZTBY-GCPOEHJPSA-N COC1=CC(\C=C\CO)=CC(OC)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol 372.37 5316860 50241356 CHEMBL250872 BXGC0005498 (E)-1,11-Tridecadiene-3,5,7,9-tetrayne C13H8 KBEMPFYJJCTZIG-XQRVVYSFSA-N C\C=C/C#CC#CC#CC#CC=C InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3/b6-4- (11Z)-trideca-1,11-dien-3,5,7,9-tetrayne 164.2 5352703 BXGC0005499 Leontogenin C27H42O5 GKGKOBNJESCNOE-UHFFFAOYSA-N CC1C2C(CC3C4C(CCC23C)C2(C)CCC(O)CC2(O)C4C=O)OC11CCC(C)CO1 InChI=1S/C27H42O5/c1-15-5-10-27(31-14-15)16(2)23-21(32-27)11-19-22-18(7-8-24(19,23)3)25(4)9-6-17(29)12-26(25,30)20(22)13-28/h13,15-23,29-30H,5-12,14H2,1-4H3 16',18'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.7.0.02,?.0?,?.013,1?]nonadecane]-19'-carbaldehyde 446.62 14702651 BXGC0005500 Diethyl tartrate C8H14O6 YSAVZVORKRDODB-UHFFFAOYSA-N CCOC(=O)C(O)C(O)C(=O)OCC InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3 1,4-diethyl 2,3-dihydroxybutanedioate 206.19 62333 BXGC0005501 2'-Hydroxy-4,4',6'-trimethoxychalcone C18H18O5 CGIBCVBDFUTMPT-RMKNXTFCSA-N COC1=CC=C(\C=C\C(=O)C2=C(O)C=C(OC)C=C2OC)C=C1 InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+ (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one 314.33 5355469 50360495 CHEMBL243829 BXGC0005502 Coumestrol C15H8O5 ZZIALNLLNHEQPJ-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H 5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one 268.22 5281707 CUE 23451 CHEMBL30707 BXGC0005503 Coumestrin C21H18O10 JSKGNHCHUPJTOQ-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C=C2)C2=C(C4=C(O2)C=C(O)C=C4)C(=O)O3)C(O)C(O)C1O InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2 14-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 430.36 74977392 BXGC0005504 9-O-Methylcoumestrol C16H10O5 HHEZPZWGHDOWCQ-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3 5-hydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 282.25 5319565 BXGC0005505 Ethyl anthranilate C9H11NO2 TWLLPUMZVVGILS-UHFFFAOYSA-N CCOC(=O)C1=CC=CC=C1N InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3 ethyl 2-aminobenzoate 165.19 6877 CHEMBL1332922 BXGC0005506 (R)-Methysticin C15H14O5 GTEXBOVBADJOQH-RQOWECAXSA-N COC1=CC(=O)OC(C1)\C=C/C1=CC2=C(OCO2)C=C1 InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2- 6-[(Z)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one 274.27 90125683 BXGC0005507 Hexadecanamide C16H33NO HSEMFIZWXHQJAE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(N)=O InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) hexadecanamide 255.44 69421 CHEMBL32605 BXGC0005508 Safrole C10H10O2 ZMQAAUBTXCXRIC-UHFFFAOYSA-N C=CCC1=CC2=C(OCO2)C=C1 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 5-(prop-2-en-1-yl)-2H-1,3-benzodioxole 162.19 5144 CHEMBL242273 BXGC0005509 (2E,4E)-2,4-Nonadienal C9H14O ZHHYXNZJDGDGPJ-MDAAKZFYSA-N CCCC\C=C\C=C/C=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5+,8-7- (2Z,4E)-nona-2,4-dienal 138.21 6428555 CHEMBL3185994 BXGC0005510 (R)C(S)S-Alliin C6H11NO3S XUHLIQGRKRUKPH-UHFFFAOYSA-N NC(CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) 2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid 177.22 121922 BXGC0005511 D-Glucitol C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 (2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol 182.17 5780 SOR CHEMBL1682 BXGC0005512 Quercetin 7-(6''-acetylglucoside) C28H24O16 USBMLXYFQKQZDJ-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C=C3)=C2)C1O InChI=1S/C28H24O16/c29-12-2-1-9(3-13(12)30)26-24(38)22(36)19-14(31)6-11(7-17(19)43-26)42-28-25(39)23(37)21(35)18(44-28)8-41-27(40)10-4-15(32)20(34)16(33)5-10/h1-7,18,21,23,25,28-35,37-39H,8H2 (6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate 616.48 74977604 BXGC0005513 Hexadecanoic acid C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)=O InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) hexadecanoic acid 256.42 985 DB03796 PLM 50152850 CHEMBL82293 BXGC0005514 (3beta,4alpha,5alpha,9beta)-4,14-Dimethyl-9,19-cycloergost-24-en-3-ol C30H50O GNDKFSVEWAUCFH-UHFFFAOYSA-N CC(CCC(C)=C(C)C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h21-26,31H,8-18H2,1-7H3 15-(5,6-dimethylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 426.72 131751460 BXGC0005515 (3xi,4alpha,5alpha,14alpha)-4,14-Dimethylergosta-8,24-dien-3-ol C30H50O GCZFZGBLBXBCJP-UHFFFAOYSA-N CC(CCC(C)=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h21-24,27,31H,9-18H2,1-8H3 14-(5,6-dimethylhept-5-en-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 85916296 BXGC0005516 4-(4-Methoxyphenyl)-2-butanone C11H14O2 PCBSXBYCASFXTM-UHFFFAOYSA-N COC1=CC=C(CCC(C)=O)C=C1 InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3 4-(4-methoxyphenyl)butan-2-one 178.23 61007 CHEMBL3184371 BXGC0005517 1,2,3-Trimethoxybenzene C9H12O3 CRUILBNAQILVHZ-UHFFFAOYSA-N COC1=CC=CC(OC)=C1OC InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3 1,2,3-trimethoxybenzene 168.19 12462 BXGC0005518 N5-(4-Methoxybenzyl)glutamine C13H18N2O4 MLNAECTVQFEWFD-UHFFFAOYSA-N COC1=CC=C(CNC(=O)CCC(N)C(O)=O)C=C1 InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18) 2-amino-4-{[(4-methoxyphenyl)methyl]carbamoyl}butanoic acid 266.29 131751461 BXGC0005519 Vignatic acid A C30H39N3O7 OEJLUFSEWIDXDN-UHFFFAOYSA-N CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC3=CC=CC=C3)NC1=O)C(O)=O)C=C2)C(C)C InChI=1S/C30H39N3O7/c1-17(2)14-24(34)28(36)33-25-26(18(3)4)40-21-12-10-20(11-13-21)16-23(30(38)39)32-27(35)22(31-29(25)37)15-19-8-6-5-7-9-19/h5-13,17-18,22-26,34H,14-16H2,1-4H3,(H,31,37)(H,32,35)(H,33,36)(H,38,39) 7-benzyl-4-(2-hydroxy-4-methylpentanamido)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid 553.65 85210698 BXGC0005520 Sagerinic acid C36H32O16 SUYLTDFWHNXGDX-UHFFFAOYSA-N OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C1C(C(C1C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48) 2-(2-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid 720.63 23760102 BXGC0005521 Cyclolinopeptide D C57H77N9O9S KUHQLWAMGHDHTC-UHFFFAOYSA-N CCC(C)C1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCS(C)=O)NC1=O InChI=1S/C57H77N9O9S/c1-8-36(6)49-56(73)59-42(25-27-76(7)75)50(67)60-43(28-34(2)3)51(68)64-47(29-35(4)5)57(74)66-26-17-24-48(66)55(72)63-45(31-38-20-13-10-14-21-38)53(70)61-44(30-37-18-11-9-12-19-37)52(69)62-46(54(71)65-49)32-39-33-58-41-23-16-15-22-40(39 3,6-dibenzyl-12-(butan-2-yl)-9-[(1H-indol-3-yl)methyl]-15-(2-methanesulfinylethyl)-18,21-bis(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 1064.36 BXGC0005522 Cyclolinopeptide E C51H76N8O9S IWEUOAFIXUXUNB-UHFFFAOYSA-N CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCS(C)=O)NC1=O)C(C)C InChI=1S/C51H76N8O9S/c1-10-33(8)43-50(66)52-36(23-25-69(9)68)44(60)53-38(27-31(4)5)46(62)57-42(32(6)7)49(65)56-40(29-35-20-15-12-16-21-35)51(67)59-24-17-22-41(59)48(64)55-37(26-30(2)3)45(61)54-39(47(63)58-43)28-34-18-13-11-14-19-34/h11-16,18-21,30-33,36-4 6,21-dibenzyl-9-(butan-2-yl)-12-(2-methanesulfinylethyl)-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 977.28 BXGC0005523 Dihydrojasmonic acid C12H20O3 PQEYTAGBXNEUQL-UHFFFAOYSA-N CCCCCC1C(CC(O)=O)CCC1=O InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15) 2-(3-oxo-2-pentylcyclopentyl)acetic acid 212.29 107126 CHEMBL3039153 BXGC0005524 Cabbage identification factor 1 C13H9N3O2S CVIDYHVNYYVOGW-UHFFFAOYSA-N OC(=O)C1CSC2=NC=C3C(=NC4=CC=CC=C34)N12 InChI=1S/C13H9N3O2S/c17-12(18)10-6-19-13-14-5-8-7-3-1-2-4-9(7)15-11(8)16(10)13/h1-5,10H,6H2,(H,17,18) 5-thia-2,7,16-triazatetracyclo[7.7.0.02,?.01?,1?]hexadeca-1(16),6,8,10,12,14-hexaene-3-carboxylic acid 271.29 100978913 BXGC0005525 Annoglaxin C35H62O8 MLGJWMBFVBVZQY-UHFFFAOYSA-N CCCCCCCCCCC(O)CC(O)C1CCC(O1)C(O)CCC(=O)CCCC(O)CCCCCC1=CC(C)OC1=O InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-12-17-30(38)25-32(40)34-23-22-33(43-34)31(39)21-20-29(37)19-14-18-28(36)16-13-10-11-15-27-24-26(2)42-35(27)41/h24,26,28,30-34,36,38-40H,3-23,25H2,1-2H3 3-{13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one 610.86 85098009 BXGC0005526 Artemoin A C35H66O4 KKUONIIRIFHWJC-UHFFFAOYSA-N CCCCCCCCCCC(O)C(O)CCCCCCCCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H66O4/c1-3-4-5-6-7-19-22-25-28-33(36)34(37)29-26-23-20-17-15-13-11-9-8-10-12-14-16-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3 3-(19,20-dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one 550.9 129011028 BXGC0005527 Artemoin B C35H66O4 NXSNZSWFXOMAOD-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H66O4/c1-3-4-5-6-7-8-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-12-10-9-11-13-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3 3-(17,18-dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one 550.9 129011027 BXGC0005528 Artemoin C C35H66O4 MBDVKGSWKNHBQZ-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3 3-(15,16-dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one 550.9 129011026 BXGC0005529 Artemoin D C35H66O4 CAGLXILDKKCMCR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H66O4/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3 3-(13,14-dihydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one 550.9 131751462 BXGC0005530 2-Heptadecylfuran C21H38O ZDPKHSYNGVAHHN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC1=CC=CO1 InChI=1S/C21H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22-21/h17,19-20H,2-16,18H2,1H3 2-heptadecylfuran 306.53 183142 CHEMBL455086 BXGC0005531 2-Pentadecylfuran C19H34O LSVQFJUSRLOULU-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=CC=CO1 InChI=1S/C19H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20-19/h15,17-18H,2-14,16H2,1H3 2-pentadecylfuran 278.47 181250 CHEMBL508291 BXGC0005532 Licocoumarin A C25H26O5 UAGJZOLUSRCDEP-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(=C1O)C1=CC2=C(OC1=O)C(CC=C(C)C)=C(O)C=C2 InChI=1S/C25H26O5/c1-14(2)5-8-18-21(26)12-10-17(23(18)28)20-13-16-7-11-22(27)19(9-6-15(3)4)24(16)30-25(20)29/h5-7,10-13,26-28H,8-9H2,1-4H3 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one 406.47 5324358 BXGC0005533 Glabrin C C41H64N8O9 DDWIRDHTZAQZIO-UHFFFAOYSA-N CC(C)CC1NC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC1=O)C(C)C)C(C)C InChI=1S/C41H64N8O9/c1-21(2)17-28-36(53)43-25(9)35(52)45-29(18-22(3)4)37(54)48-34(24(7)8)41(58)49-16-10-11-31(49)39(56)42-20-32(51)44-30(19-26-12-14-27(50)15-13-26)38(55)47-33(23(5)6)40(57)46-28/h12-15,21-25,28-31,33-34,50H,10-11,16-20H2,1-9H3,(H,42,56)(H 6-[(4-hydroxyphenyl)methyl]-15-methyl-12,18-bis(2-methylpropyl)-9,21-bis(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 813 5317650 BXGC0005534 Glabrin D C36H49N7O10 HUBKEBDFQLHLMX-UHFFFAOYSA-N CC(C)C1NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CCC(O)=O)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC1=O InChI=1S/C36H49N7O10/c1-20(2)30-34(51)39-24(18-21-9-11-22(44)12-10-21)31(48)37-19-28(45)41-15-3-6-25(41)32(49)38-23(13-14-29(46)47)35(52)43-17-5-8-27(43)36(53)42-16-4-7-26(42)33(50)40-30/h9-12,20,23-27,30,44H,3-8,13-19H2,1-2H3,(H,37,48)(H,38,49)(H,39,51)( 3-{21-[(4-hydroxyphenyl)methyl]-2,8,11,17,20,23,26-heptaoxo-24-(propan-2-yl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.03,?.012,1?]triacontan-9-yl}propanoic acid 739.82 5317651 BXGC0005535 Licoagrone C45H42O10 MEJLVLSNRYLDSG-MDCVPAOJSA-N CC(C)=CCC1=CC2=C(OC(C(=O)C3=CC(CC=C(C)C)=C(O)C=C3)(C2=O)C2=C(\C=C3/OC4=C(C=CC(O)=C4CC=C(C)C)C3=O)C=C(O)C(O)=C2)C=C1O InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20- 2-(4,5-dihydroxy-2-{[(2Z)-6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one 742.81 5318993 50441636 CHEMBL2437367 BXGC0005536 (S)-[8]-Gingerol C19H30O4 BCIWKKMTBRYQJU-UHFFFAOYSA-N CCCCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one 322.44 5275725 50210057 CHEMBL3883516 BXGC0005537 (S)-[10]-Gingerol C21H34O4 AIULWNKTYPZYAN-UHFFFAOYSA-N CCCCCCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one 350.49 5275726 50210068 CHEMBL3883497 BXGC0005538 Vignatic acid B C27H41N3O7 OPWAZQSWJQLOAK-UHFFFAOYSA-N CC(C)CC(O)C(=O)NC1C(OC2=CC=C(CC(NC(=O)C(CC(C)C)NC1=O)C(O)=O)C=C2)C(C)C InChI=1S/C27H41N3O7/c1-14(2)11-19-24(32)29-20(27(35)36)13-17-7-9-18(10-8-17)37-23(16(5)6)22(26(34)28-19)30-25(33)21(31)12-15(3)4/h7-10,14-16,19-23,31H,11-13H2,1-6H3,(H,28,34)(H,29,32)(H,30,33)(H,35,36) 4-(2-hydroxy-4-methylpentanamido)-7-(2-methylpropyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-triene-10-carboxylic acid 519.63 85261327 BXGC0005539 3-Methylbutyl hexanoate C11H22O2 XVSZRAWFCDHCBP-UHFFFAOYSA-N CCCCCC(=O)OCCC(C)C InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 3-methylbutyl hexanoate 186.29 16617 BXGC0005540 Hexyl hexanoate C12H24O2 NCDCLPBOMHPFCV-UHFFFAOYSA-N CCCCCCOC(=O)CCCCC InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3 hexyl hexanoate 200.32 22873 CHEMBL3187323 BXGC0005541 Hexyl butyrate C10H20O2 XAPCMTMQBXLDBB-UHFFFAOYSA-N CCCCCCOC(=O)CCC InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 hexyl butanoate 172.26 17525 CHEMBL3182794 BXGC0005542 Araliacerebroside C40H77NO10 AYBHLNMQTQBJBX-XUTLUUPISA-N CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CCCCCCCCC InChI=1S/C40H77NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)35(45)31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)41-39(49)33(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,31-38,40,42-48H,3-18,20,22-30H2,1-2H3,(H,41,49)/b21-19+ N-[(8E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxyhexadecanamide 732.04 131751463 BXGC0005543 Cabbage identification factor 2 C15H12N4O3S ZPXJZOIRMZYIAP-UHFFFAOYSA-N OC(=O)CNC(=O)C1CSC2=NC=C3C(=NC4=CC=CC=C34)N12 InChI=1S/C15H12N4O3S/c20-12(21)6-16-14(22)11-7-23-15-17-5-9-8-3-1-2-4-10(8)18-13(9)19(11)15/h1-5,11H,6-7H2,(H,16,22)(H,20,21) 2-{5-thia-2,7,16-triazatetracyclo[7.7.0.02,?.01?,1?]hexadeca-1(16),6,8,10,12,14-hexaen-3-ylformamido}acetic acid 328.35 131751464 BXGC0005544 (??)-2-Hydroxy-3-(2-hydroxyphenyl)propanoic acid C9H10O4 HXQBZGMVGIDZAJ-UHFFFAOYSA-N OC(CC1=C(O)C=CC=C1)C(O)=O InChI=1S/C9H10O4/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) 2-hydroxy-3-(2-hydroxyphenyl)propanoic acid 182.17 3083977 CHEMBL457749 BXGC0005545 (3R,7R)-1,3,7-Octanetriol C8H18O3 NGACGNKKNNNNHK-UHFFFAOYSA-N CC(O)CCCC(O)CCO InChI=1S/C8H18O3/c1-7(10)3-2-4-8(11)5-6-9/h7-11H,2-6H2,1H3 octane-1,3,7-triol 162.23 85279741 BXGC0005546 D-Erythroascorbic acid 1'-a-D-xylopyranoside C10H14O9 CMPVKMSVRPPYHP-UHFFFAOYSA-N OC1COC(OCC2OC(=O)C(O)=C2O)C(O)C1O InChI=1S/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-5,8,10-15H,1-2H2 3,4-dihydroxy-5-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-2,5-dihydrofuran-2-one 278.21 131751465 BXGC0005547 D-Erythroascorbic acid 1'-a-D-glucoside C11H16O10 VMBZDIQDNQIPAL-UHFFFAOYSA-N OCC1OC(OCC2OC(=O)C(O)=C2O)C(O)C(O)C1O InChI=1S/C11H16O10/c12-1-3-5(13)7(15)9(17)11(21-3)19-2-4-6(14)8(16)10(18)20-4/h3-5,7,9,11-17H,1-2H2 3,4-dihydroxy-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,5-dihydrofuran-2-one 308.24 131751466 BXGC0005548 Asitrilobin B C35H64O7 XNODZYPOIPVPRF-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 5-methyl-3-{2,8,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 596.88 179866 BXGC0005549 Lactapiperanol C C16H26O4 DEBINYRQIQKNDF-UHFFFAOYSA-N COC1OCC2(O)C(O)C3CC(C)(C)CC3C3(C)CC123 InChI=1S/C16H26O4/c1-13(2)5-9-10(6-13)14(3)7-15(14)12(19-4)20-8-16(15,18)11(9)17/h9-12,17-18H,5-8H2,1-4H3 13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.0?,?]tridecane-9,10-diol 282.38 85158920 BXGC0005550 Lactapiperanol D C18H28O5 VFJHHENNFQFTOV-UHFFFAOYSA-N COC1OCC2(O)C(OC(C)=O)C3CC(C)(C)CC3C3(C)CC123 InChI=1S/C18H28O5/c1-10(19)23-13-11-6-15(2,3)7-12(11)16(4)8-17(16)14(21-5)22-9-18(13,17)20/h11-14,20H,6-9H2,1-5H3 10-hydroxy-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.0?,?]tridecan-9-yl acetate 324.41 85179199 BXGC0005551 Furohyperforin C35H52O5 SUOQGZCCNGMYHT-UHFFFAOYSA-N CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)O InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3 3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,?]dodec-5-ene-7,12-dione 552.78 73107525 BXGC0005552 (3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol C29H48O3 CZRJCGNHTAJYEV-NBVRZTHBSA-N CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3CCC12C InChI=1S/C29H48O3/c1-17(2)20(5)18(3)14-19(4)23-8-9-24-22-15-26(31)29(32)16-21(30)10-13-28(29,7)25(22)11-12-27(23,24)6/h14-15,17,19-21,23-26,30-32H,8-13,16H2,1-7H3/b18-14+ 2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-ene-5,7,8-triol 444.69 131751467 BXGC0005553 (3beta,5alpha,6beta,9alpha,22E,24R)-23-Methylergosta-7,22-diene-3,5,6,9-tetrol C29H48O4 OVIAMXWKHLHCOK-NBVRZTHBSA-N CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3(O)CCC12C InChI=1S/C29H48O4/c1-17(2)20(5)18(3)14-19(4)22-8-9-23-24-15-25(31)29(33)16-21(30)10-11-27(29,7)28(24,32)13-12-26(22,23)6/h14-15,17,19-23,25,30-33H,8-13,16H2,1-7H3/b18-14+ 2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-ene-1,5,7,8-tetrol 460.69 131751468 BXGC0005554 (S)-3-Methylthiohexyl acetate C9H18O2S VIQXICKUKPVFRK-UHFFFAOYSA-N CCCC(CCOC(C)=O)SC InChI=1S/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3 3-(methylsulfanyl)hexyl acetate 190.3 62013 BXGC0005555 Cyclotricuspidogenin C C31H52O7 CPHVNLRAJPTYSD-UHFFFAOYSA-N CC(C)C(O)(CO)CCC(C)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O InChI=1S/C31H52O7/c1-17(2)30(38,16-32)10-9-18(3)24-19(33)14-27(5)20-7-8-21-28(6,25(36)37)22(34)13-23(35)31(21)15-29(20,31)12-11-26(24,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37) 15-[5,6-dihydroxy-5-(propan-2-yl)hexan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylic acid 536.74 73801615 BXGC0005556 Cyclotricuspidoside C C43H72O17 JRBZRACFBGYSHE-UHFFFAOYSA-N CC(C)C(O)(CCC(C)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C43H72O17/c1-19(2)42(56,18-57-35-33(53)31(51)29(49)22(15-44)58-35)10-9-20(3)28-21(46)14-39(5)24-7-8-25-40(6,37(55)60-36-34(54)32(52)30(50)23(16-45)59-36)26(47)13-27(48)43(25)17-41(24,43)12-11-38(28,39)4/h19-36,44-54,56H,7-18H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-15-[5-hydroxy-6-methyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylate 861.02 73801618 BXGC0005557 Fistulosin C26H43NO AYPYUZXAFNVUEC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC1=C(O)C2=CC=CC=C2N1 InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26(28)23-20-18-19-21-24(23)27-25/h18-21,27-28H,2-17,22H2,1H3 2-octadecyl-1H-indol-3-ol 385.63 11574561 BXGC0005558 Putranjivain A C46H36O31 KCGMOSICDALEEK-UHFFFAOYSA-N OC1COC2(OC3(O)CC45C2OC2(O)C4C4=C(OC32O)C(O)=C(O)C=C4C(=O)OC2C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC2C3OC5=O)C1O InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-1 3',4',10,11,12,15,16,17,31,32,35,36,41-tridecahydroxy-2,7,20,28-tetraoxo-3,6,21,24,27,34,37,40-octaoxaspiro[decacyclo[27.13.2.01,3?.0?,23.0?,2?.0?,13.01?,1?.033,??.03?,?1.03?,?3]tetratetracontane-39,2'-oxolane]-8,10,12,14,16,18,29,31,33(44)-nonaen-25-yl 3 1084.76 74029796 BXGC0005559 3',4',5'-Trimethoxyflavone C18H16O5 QCXAJQVDUHKDEL-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=CC=CC=C2O1 InChI=1S/C18H16O5/c1-20-16-8-11(9-17(21-2)18(16)22-3)15-10-13(19)12-6-4-5-7-14(12)23-15/h4-10H,1-3H3 2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one 312.32 332208 50011428 CHEMBL307856 BXGC0005560 1,3-Bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one C10H16O3 SJGVIHKTOWKNQQ-UHFFFAOYSA-N CC1(CO)C2CCC(CO)(C2)C1=O InChI=1S/C10H16O3/c1-9(5-11)7-2-3-10(4-7,6-12)8(9)13/h7,11-12H,2-6H2,1H3 1,3-bis(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-one 184.24 85204060 BXGC0005561 7-Methyl-3-methylene-1,6,7-octanetriol C10H20O3 FYRNCGDEPAEUMD-UHFFFAOYSA-N CC(C)(O)C(O)CCC(=C)CCO InChI=1S/C10H20O3/c1-8(6-7-11)4-5-9(12)10(2,3)13/h9,11-13H,1,4-7H2,2-3H3 7-methyl-3-methylideneoctane-1,6,7-triol 188.26 10607654 BXGC0005562 (3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside] C45H74O15 PUHAZANIUBMAAJ-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(COC2OCC(O)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C2O)CC1O InChI=1S/C45H74O15/c1-40(2)16-23-22-8-9-28-42(5)12-11-29(49)41(3,4)27(42)10-13-44(28,7)43(22,6)14-15-45(23,17-30(40)50)21-58-37-33(53)35(25(47)19-55-37)60-39-34(54)36(26(48)20-57-39)59-38-32(52)31(51)24(46)18-56-38/h8,23-39,46-54H,9-21H2,1-7H3 2-{[2-({2-[(3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol 855.06 131751469 BXGC0005563 (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol C10H20O4 WLZNCAXWAFHRLP-XBXARRHUSA-N C\C(CO)=C/CCC(C)(O)C(O)CO InChI=1S/C10H20O4/c1-8(6-11)4-3-5-10(2,14)9(13)7-12/h4,9,11-14H,3,5-7H2,1-2H3/b8-4+ (6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol 204.26 10608259 BXGC0005564 10-Hydroxy-8-nor-2-fenchanone glucoside C15H24O7 PDFITCQLYDDVKZ-UHFFFAOYSA-N CC1C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O InChI=1S/C15H24O7/c1-7-8-2-3-15(4-8,13(7)20)6-21-14-12(19)11(18)10(17)9(5-16)22-14/h7-12,14,16-19H,2-6H2,1H3 3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one 316.35 85249407 BXGC0005565 (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside C16H28O7 HVTLBEUPVKSBIB-UHFFFAOYSA-N CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3 2-{[4-hydroxy-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 332.39 85232975 BXGC0005566 (1S,2S,4S,5S)-2,4,7-Thujanetriol 4-glucoside C16H28O8 XCEFCWBOZHJCAP-UHFFFAOYSA-N CC(C)(O)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O8/c1-14(2,22)16-4-8(16)15(3,5-9(16)18)24-13-12(21)11(20)10(19)7(6-17)23-13/h7-13,17-22H,4-6H2,1-3H3 2-{[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylbicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 348.39 85282611 BXGC0005567 Viniferifuran C28H20O6 MTRJOEZPTJRJOB-RJRFIUFISA-N OC1=CC=C(\C=C/C2=CC(O)=CC3=C2C(=C(O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C28H20O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,29-33H/b4-1- 5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-3-yl]benzene-1,3-diol 452.45 131751470 BXGC0005568 Ellagic acid 2-rhamnoside C20H16O12 NLOYJHDXNPMFKW-UHFFFAOYSA-N CC1OC(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)C(O)C(O)C1O InChI=1S/C20H16O12/c1-4-11(22)14(25)15(26)20(29-4)30-8-3-6-10-9-5(18(27)32-17(10)13(8)24)2-7(21)12(23)16(9)31-19(6)28/h2-4,11,14-15,20-26H,1H3 7,13,14-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione 448.33 67126095 BXGC0005569 5,6:8,9-Diepoxyergost-22-ene-3,7alpha-diol C28H44O4 KAQBBVJKPGNKRN-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C34OC3(CCC12C)C1(C)CCC(O)CC11OC1C4O InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-24(20,5)13-14-27-25(6)12-11-19(29)15-26(25)23(31-26)22(30)28(21,27)32-27/h7-8,16-23,29-30H,9-15H2,1-6H3/b8-7+ 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8,19-dioxahexacyclo[9.7.1.01,11.02,?.0?,?.012,1?]nonadecane-5,10-diol 444.65 131751471 BXGC0005570 4',5,6,7,8-Pentahydroxy-3'-methoxyflavone C16H12O8 AHVKPVAYXFJAFV-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C(O)=C2O1 InChI=1S/C16H12O8/c1-23-10-4-6(2-3-7(10)17)9-5-8(18)11-12(19)13(20)14(21)15(22)16(11)24-9/h2-5,17,19-22H,1H3 5,6,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 332.26 12146897 BXGC0005571 Estragonoside C22H22O12 HOQOGRHHARLRBG-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C(OC3OC(C)C(O)C(O)C3O)=C2O1 InChI=1S/C22H22O12/c1-7-14(25)16(27)19(30)22(32-7)34-21-18(29)17(28)15(26)13-10(24)6-11(33-20(13)21)8-3-4-9(23)12(5-8)31-2/h3-7,14,16,19,22-23,25-30H,1-2H3 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 478.4 131751472 BXGC0005572 Genistein 4'-rhamnoside C21H20O9 ALDGJOZWDGSBIY-UHFFFAOYSA-N CC1OC(OC2=CC=C(C=C2)C2=COC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O InChI=1S/C21H20O9/c1-9-17(24)19(26)20(27)21(29-9)30-12-4-2-10(3-5-12)13-8-28-15-7-11(22)6-14(23)16(15)18(13)25/h2-9,17,19-24,26-27H,1H3 5,7-dihydroxy-3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one 416.38 131751473 BXGC0005573 1-alpha-Acevaltrate C24H32O10 VSUJAXGURPSNJL-UHFFFAOYSA-N CC(C)CC(=O)OC1C=C2C(C(OC(=O)C(OC(C)=O)C(C)C)OC=C2COC(C)=O)C11CO1 InChI=1S/C24H32O10/c1-12(2)7-19(27)33-18-8-17-16(9-29-14(5)25)10-30-23(20(17)24(18)11-31-24)34-22(28)21(13(3)4)32-15(6)26/h8,10,12-13,18,20-21,23H,7,9,11H2,1-6H3 4-[(acetyloxy)methyl]-6-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1-yl 2-(acetyloxy)-3-methylbutanoate 480.5 131751474 BXGC0005574 11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate) C25H36O9 QHYRSOLVOPZTHU-UHFFFAOYSA-N CC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(=O)CC(C)(C)O)C11CO1 InChI=1S/C25H36O9/c1-14(2)7-19(26)33-18-9-17-16(11-30-21(28)10-24(5,6)29)12-31-23(22(17)25(18)13-32-25)34-20(27)8-15(3)4/h9,12,14-15,18,22-23,29H,7-8,10-11,13H2,1-6H3 1,6-bis[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-hydroxy-3-methylbutanoate 480.55 131751475 BXGC0005575 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) C26H38O9 OOOMMEPVIHNIQK-UHFFFAOYSA-N CCC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(=O)CC(C)(C)O)C11CO1 InChI=1S/C26H38O9/c1-7-16(4)9-21(28)34-19-10-18-17(12-31-22(29)11-25(5,6)30)13-32-24(23(18)26(19)14-33-26)35-20(27)8-15(2)3/h10,13,15-16,19,23-24,30H,7-9,11-12,14H2,1-6H3 4-{[(3-hydroxy-3-methylbutanoyl)oxy]methyl}-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-6-yl 3-methylpentanoate 494.57 131751476 BXGC0005576 Mulberrofuran A C25H28O4 MQYYTNPXQXSQGM-CAOOACKPSA-N COC1=CC(O)=CC(C2=CC3=C(O2)C=C(O)C=C3)=C1C\C=C(/C)CCC=C(C)C InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+ 2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-3-methoxyphenyl}-1-benzofuran-6-ol 392.49 5281332 BXGC0005577 (R)-Athanagrandione C15H22O4 SUMMQMXACBFGLA-UHFFFAOYSA-N CC(C)CC(=O)CC(C)(O)CCC(=O)C1=COC=C1 InChI=1S/C15H22O4/c1-11(2)8-13(16)9-15(3,18)6-4-14(17)12-5-7-19-10-12/h5,7,10-11,18H,4,6,8-9H2,1-3H3 1-(furan-3-yl)-4-hydroxy-4,8-dimethylnonane-1,6-dione 266.33 41493 BXGC0005578 4-Hydroxydehydromyoporone C15H20O4 GENURIBYATWERM-UHFFFAOYSA-N CC(C)=CC(=O)CC(C)(O)CCC(=O)C1=COC=C1 InChI=1S/C15H20O4/c1-11(2)8-13(16)9-15(3,18)6-4-14(17)12-5-7-19-10-12/h5,7-8,10,18H,4,6,9H2,1-3H3 1-(furan-3-yl)-4-hydroxy-4,8-dimethylnon-7-ene-1,6-dione 264.32 14830724 BXGC0005579 (R)-5'-Deoxy-5'-(methylsulfinyl)adenosine C11H15N5O4S WXOJULRVRHWMGT-UHFFFAOYSA-N CS(=O)CC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2N InChI=1S/C11H15N5O4S/c1-21(19)2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) 2-(6-amino-9H-purin-9-yl)-5-(methanesulfinylmethyl)oxolane-3,4-diol 313.33 13342874 BXGC0005580 KB 2 C25H26O8 HENAAGIOPZLIKO-UHFFFAOYSA-N CC(C)(O)CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=CC(O)=C(O)C=C1O InChI=1S/C25H26O8/c1-24(2,31)7-5-13-21(30)20-18(29)11-19-12(6-8-25(3,4)33-19)23(20)32-22(13)14-9-16(27)17(28)10-15(14)26/h6,8-11,26-29,31H,5,7H2,1-4H3 5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one 454.47 14630497 BXGC0005581 Quercetin 4'-glucuronide C21H18O13 OUQZCILJSVDJFB-JENRNSKYSA-N O[C@@H]1[C@@H](O)[C@H](OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1 3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid 478.36 57331045 BXGC0005582 Phaseollidin C20H20O4 OFWYIUYVHYPQNX-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC2=C1OC1C2COC2=C1C=CC(O)=C2 InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3 15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol 324.37 5117820 BXGC0005583 2'-O-Methylglabridin C21H22O4 IIZFTELYWMLCKS-UHFFFAOYSA-N COC1=C(C=CC(O)=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1 InChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(22)11-19(16)23-3/h4-9,11,14,22H,10,12H2,1-3H3 4-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-3-methoxyphenol 338.4 74830193 BXGC0005584 4'-O-Methylglabridin C21H22O4 ZZAIPFIGEGQNHP-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1 InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3 2-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-5-methoxyphenol 338.4 5319664 CHEMBL4207829 BXGC0005585 6-Kestose C18H32O16 ODEHMIGXGLNAKK-UHFFFAOYSA-N OCC1OC(CO)(OCC2OC(CO)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2 2-{[5-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 504.44 12304825 BXGC0005586 Yamogenintetroside B C52H86O22 HSSJYSJXBOCKQM-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)6 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 1063.23 500376 BXGC0005587 Lycopersiconolide C22H34O4 OCPGSVYCKLXPSO-UHFFFAOYSA-N CC1(O)C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC1=O InChI=1S/C22H34O4/c1-20-8-6-13(23)10-12(20)4-5-14-15(20)7-9-21(2)16(14)11-17-18(21)22(3,25)19(24)26-17/h12-18,23,25H,4-11H2,1-3H3 7,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-6-one 362.5 14186883 BXGC0005588 gamma-Chaconine C33H53NO6 IDGKMGZVTKHZDA-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(O)C1O InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3 2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracos-4-en-7-yl}oxy)oxane-3,4,5-triol 559.78 12302826 BXGC0005589 Pelargonidin 3-sophoroside C28H33O14 MJCMQFQZXCYZOU-ZKUUPHCGSA-O C[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O InChI=1S/C28H32O14/c1-11-21(34)22(35)19(9-29)40-27(11)42-26-24(37)23(36)20(10-30)41-28(26)39-18-8-15-16(33)6-14(32)7-17(15)38-25(18)12-2-4-13(31)5-3-12/h2-8,11,19-24,26-30,34-37H,9-10H2,1H3,(H2-,31,32,33)/p+1/t11-,19-,20-,21-,22-,23-,24+,26-,27+,28-/m1/s1 3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1?f?-chromen-1-ylium 593.55 131751477 BXGC0005590 Falcarindione C17H20O2 WFXDNWZWONCJFS-GXDHUFHOSA-N CCCCCCC\C=C\C(=O)C#CC#CC(=O)C=C InChI=1S/C17H20O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14H,2-3,5-9H2,1H3/b14-10+ (9E)-heptadeca-1,9-dien-4,6-diyne-3,8-dione 256.34 15559226 BXGC0005591 Melilotocarpan E C17H16O6 AHWUIMDBTDTTRI-UHFFFAOYSA-N COC1=C(O)C2=C(C=C1)C1OC3=C(C=CC(O)=C3OC)C1CO2 InChI=1S/C17H16O6/c1-20-12-6-4-9-14-10(7-22-15(9)13(12)19)8-3-5-11(18)17(21-2)16(8)23-14/h3-6,10,14,18-19H,7H2,1-2H3 5,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,14-diol 316.31 44257462 BXGC0005592 25-Methylgramisterol C30H50O KRMCRDNDVNGZDL-UHFFFAOYSA-N CC(CCC(=C)C(C)(C)C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C InChI=1S/C30H50O/c1-19(9-10-20(2)28(4,5)6)23-13-14-25-22-11-12-24-21(3)27(31)16-18-30(24,8)26(22)15-17-29(23,25)7/h11,19,21,23-27,31H,2,9-10,12-18H2,1,3-8H3 14-(6,6-dimethyl-5-methylideneheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 426.72 85601429 BXGC0005593 (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-8,24(28)-dien-3-ol C31H52O WJNCLXFJDFOIKU-AQHIEDMUSA-N C\C=C(\CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)C InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h9,20-22,24-25,28,32H,10-19H2,1-8H3/b23-9- 2,6,11,15-tetramethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 440.74 131751478 BXGC0005594 Pelargonidin 3-sophoroside 5-glucoside C33H41O20 XPMFXZDODDEKIK-UHFFFAOYSA-O OCC1OC(OC2C(OC3=CC4=C(C=C(O)C=C4OC4OC(CO)C(O)C(O)C4O)[O+]=C3C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 757.67 74976872 BXGC0005595 Pyranomammea C C22H28O6 IWXVZIMHJKPWIP-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)CC(C)C InChI=1S/C22H28O6/c1-6-7-12-9-16(25)27-21-17(12)19(26)13-10-15(24)22(4,5)28-20(13)18(21)14(23)8-11(2)3/h9,11,15,24,26H,6-8,10H2,1-5H3 5,7-dihydroxy-8,8-dimethyl-10-(3-methylbutanoyl)-4-propyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one 388.45 71436829 BXGC0005596 Pelargonidin 3-(2gluglucosylrutinoside) C33H41O19 YGSWCXGIDLPEGH-HVZHPKBVSA-O [H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)[C@]([H])(O[C@]3([H])OC(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-32-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-29(18)12-2-4-13(35)5-3-12/h2-8,11,19-28,30-34,38-45H,9-10H2,1H3,(H2-,35,36,37)/p+1/t11-,19?,20+, 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium 741.67 131751479 BXGC0005597 (R)-3-Octyl acetate C10H20O2 STZUZYMKSMSTOU-UHFFFAOYSA-N CCCCCC(CC)OC(C)=O InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3 octan-3-yl acetate 172.26 521238 BXGC0005598 Salidroside C14H20O7 ILRCGYURZSFMEG-UHFFFAOYSA-N OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2 2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol 300.3 4961358 BXGC0005599 Withaphysacarpin C28H40O7 CZKZWDJWVZTWCF-UHFFFAOYSA-N CC1CC(OC(=O)C1C)C(C)(O)C1C(O)CC2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C InChI=1S/C28H40O7/c1-13-10-21(34-24(32)14(13)2)27(5,33)23-18(29)12-17-15-11-22-28(35-22)20(31)7-6-19(30)26(28,4)16(15)8-9-25(17,23)3/h6-7,13-18,20-23,29,31,33H,8-12H2,1-5H3 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-4-en-3-one 488.61 75072261 BXGC0005600 2'-Hydroxy-4',6'-dimethoxychalcone C17H16O4 QKQLSQLKXBHUSO-CMDGGOBGSA-N COC1=CC(O)=C(C(=O)\C=C\C2=CC=CC=C2)C(OC)=C1 InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+ (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one 284.31 5356121 CHEMBL104255 BXGC0005601 Melilotocarpan D C17H16O6 TYCXZCXHNKDQCZ-UHFFFAOYSA-N COC1=C(O)C2=C(C=C1)C1COC3=C(C=CC(OC)=C3O)C1O2 InChI=1S/C17H16O6/c1-20-11-6-4-9-15-10(7-22-16(9)13(11)18)8-3-5-12(21-2)14(19)17(8)23-15/h3-6,10,15,18-19H,7H2,1-2H3 5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-6,15-diol 316.31 5319351 BXGC0005602 Acetoin C4H8O2 ROWKJAVDOGWPAT-UHFFFAOYSA-N CC(O)C(C)=O InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 3-hydroxybutan-2-one 88.11 179 CHEMBL3561873 BXGC0005603 Pentadecane C15H32 YCOZIPAWZNQLMR-UHFFFAOYSA-N CCCCCCCCCCCCCCC InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 pentadecane 212.41 12391 MYS CHEMBL1234557 BXGC0005604 Falcarinone C17H22O UQEBOJRXTNLPKZ-ZHACJKMWSA-N CCCCCCC\C=C\CC#CC#CC(=O)C=C InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10+ (9E)-heptadeca-1,9-dien-4,6-diyn-3-one 242.36 6109789 BXGC0005605 Inosine C30H36N12O15 NAZZGEPJWLXKQI-UHFFFAOYSA-N OCC1OC(C(O)C1O)N1C=NC2=C1NC=NC2=O.OCC1OC(C(O)C1O)N1C=NC2=C1N=CNC2=O.OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2O InChI=1S/3C10H12N4O5/c3*15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h3*2-4,6-7,10,15-17H,1H2,(H,11,12,18) 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one 804.68 BXGC0005606 trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester C20H26O13 LULOGYYPGZOKQW-DUXPYHPUSA-N OCC1(O)COC(OCC2OC(OC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C1O InChI=1S/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+ 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 474.41 131751480 BXGC0005607 beta-Solanine C39H63NO11 OCVQAFQRXHOFMV-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3 2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracos-4-en-7-yl}oxy)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 721.92 75114729 BXGC0005608 Melilotocarpan C C18H18O6 ITMVICNONDPRSU-UHFFFAOYSA-N COC1=C(O)C2=C(C=C1)C1OC3=C(C=CC(OC)=C3OC)C1CO2 InChI=1S/C18H18O6/c1-20-12-6-5-10-15-11(8-23-16(10)14(12)19)9-4-7-13(21-2)18(22-3)17(9)24-15/h4-7,11,15,19H,8H2,1-3H3 5,14,15-trimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaen-6-ol 330.33 5319350 BXGC0005609 Acetoin acetate C6H10O3 ZKPTYCJWRHHBOW-UHFFFAOYSA-N CC(OC(C)=O)C(C)=O InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3 3-oxobutan-2-yl acetate 130.14 521246 BXGC0005610 Linamarin C10H17NO6 QLTCHMYAEJEXBT-ZEBDFXRSSA-N [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(C)(C)C#N)[C@]1([H])O InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanenitrile 247.25 11128 CHEMBL3039425 BXGC0005611 Coclaurine C17H19NO3 LVVKXRQZSRUVPY-UHFFFAOYSA-N COC1=CC2=C(C=C1O)C(CC1=CC=C(O)C=C1)NCC2 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3 1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol 285.34 281691 CHEMBL453291 BXGC0005612 (-)-(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one C10H16O2 XPPALVZZCMPTIV-ONEGZZNKSA-N CC\C=C\CC1CCCC(=O)O1 InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3+ 6-[(2E)-pent-2-en-1-yl]oxan-2-one 168.23 6438070 BXGC0005613 Pinostrobin chalcone C16H14O4 CUGDOWNTXKLQMD-BQYQJAHWSA-N COC1=CC(O)=C(C(=O)\C=C\C2=CC=CC=C2)C(O)=C1 InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+ (2E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one 270.28 5316793 CHEMBL317221 BXGC0005614 Coroloside C35H54O12 BKLVUVLBSZAKIF-UHFFFAOYSA-N CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1 InChI=1S/C35H54O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3 4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 666.8 4873003 BXGC0005615 L-Galactose C6H12O6 WQZGKKKJIJFFOK-SVZMEOIVSA-N OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.16 6036 50165726 CHEMBL195923 BXGC0005616 Salviaflaside C24H26O13 DSMWJDJWYGMEBO-UTCJRWHESA-N OCC1OC(OC2=C(O)C=CC(\C=C/C(=O)OC(CC3=CC(O)=C(O)C=C3)C(O)=O)=C2)C(O)C(O)C1O InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3- 3-(3,4-dihydroxyphenyl)-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid 522.46 131751481 BXGC0005617 Salviaflaside methyl ester C25H28O13 FTNAQWBISUHBPD-DAXSKMNVSA-N COC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1 InChI=1S/C25H28O13/c1-35-24(34)18(10-13-3-5-14(27)16(29)8-13)36-20(30)7-4-12-2-6-15(28)17(9-12)37-25-23(33)22(32)21(31)19(11-26)38-25/h2-9,18-19,21-23,25-29,31-33H,10-11H2,1H3/b7-4- 3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate 536.48 131751482 BXGC0005618 Heliannuol E C15H20O3 USPLMZMYYNDHOT-UHFFFAOYSA-N CC1=CC2=C(C=C1O)C(CC(O2)C(C)(C)O)C=C InChI=1S/C15H20O3/c1-5-10-7-14(15(3,4)17)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3 4-ethenyl-2-(2-hydroxypropan-2-yl)-7-methyl-3,4-dihydro-2H-1-benzopyran-6-ol 248.32 72796416 BXGC0005619 Furomammea D C22H28O7 KTMGXZPJSXTUNM-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3CC(OC3=C12)C(C)(C)OO InChI=1S/C22H28O7/c1-6-7-12-9-16(24)28-21-17(12)20-13(10-15(27-20)22(4,5)29-26)19(25)18(21)14(23)8-11(2)3/h9,11,15,25-26H,6-8,10H2,1-5H3 2-(2-hydroperoxypropan-2-yl)-4-hydroxy-5-(3-methylbutanoyl)-9-propyl-2H,3H,7H-furo[2,3-f]chromen-7-one 404.45 131751483 BXGC0005620 beta-D-Glucopyranose C6H12O6 WQZGKKKJIJFFOK-VFUOTHLCSA-N OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.16 64689 DB02379 BGC 50240803 CHEMBL1614854 BXGC0005621 Desglucocoroloside C29H44O7 NQOMDNMTNVQXRR-UHFFFAOYSA-N CC1OC(CC(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1 InChI=1S/C29H44O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,16,18-23,25-26,30,32-33H,4-11,13-15H2,1-3H3 4-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 504.66 15559187 BXGC0005622 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione C20H22O4 NMQRUGZIKWUACB-UHFFFAOYSA-N COC1=C(O)C=CC(CCC(=O)CC(=O)CCC2=CC=CC=C2)=C1 InChI=1S/C20H22O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,23H,7-8,10-11,14H2,1H3 1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-dione 326.39 13337758 BXGC0005623 5-Hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone C19H22O3 UNMNJFPAJOHXMT-UHFFFAOYSA-N OC(CCC1=CC=C(O)C=C1)CC(=O)CCC1=CC=CC=C1 InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,19-20,22H,8-9,12-14H2 5-hydroxy-7-(4-hydroxyphenyl)-1-phenylheptan-3-one 298.38 10040339 CHEMBL490271 BXGC0005624 Genistein C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one 270.24 5280961 DB01645 GEN 19459 CHEMBL44 BXGC0005625 alpha-D-Glucopyranose C6H12O6 WQZGKKKJIJFFOK-DVKNGEFBSA-N OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.16 79025 GLC 50351158 CHEMBL423707 BXGC0005626 Glycyrin C22H22O6 FWWGXZYUURXJLK-UHFFFAOYSA-N COC1=CC2=C(C=C(C(=O)O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C InChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3 3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one 382.41 480787 CHEMBL132535 BXGC0005627 2-Undecanone C11H22O KYWIYKKSMDLRDC-UHFFFAOYSA-N CCCCCCCCCC(C)=O InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3 undecan-2-one 170.29 8163 DB08688 UOC CHEMBL1236582 BXGC0005628 2-Methyl-2-pentenal C6H10O IDEYZABHVQLHAF-XQRVVYSFSA-N CC\C=C(\C)C=O InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4- (2Z)-2-methylpent-2-enal 98.14 12376292 BXGC0005629 Agavasaponin H C68H112O37 IMDVEXVWVKJLBU-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C3OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C68H112O37/c1-22(20-91-59-49(85)44(80)41(77)33(16-69)96-59)9-12-68(90)23(2)38-32(105-68)14-30-28-8-7-26-13-27(10-11-66(26,5)29(28)15-37(74)67(30,38)6)95-63-52(88)46(82)55(35(18-71)98-63)101-64-53(89)47(83)56(36(19-72)99-64)102-65-58(104-60-48(84) 16-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxa 1521.59 73116248 BXGC0005630 3-Phenylpropanal C9H10O YGCZTXZTJXYWCO-UHFFFAOYSA-N O=CCCC1=CC=CC=C1 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 3-phenylpropanal 134.18 7707 3PL CHEMBL440161 BXGC0005631 (1R,2R)-Isocitric acid C6H8O7 ODBLHEXUDAPZAU-VVJJHMBFSA-N O[C@H]([C@@H](CC(O)=O)C(O)=O)C(O)=O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1 (1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid 192.12 439238 BXGC0005632 Clitocine C9H13N5O6 OHEMBWZZEKCBAS-UHFFFAOYSA-N NC1=C(C(NC2OC(CO)C(O)C2O)=NC=N1)N(=O)=O InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13) 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol 287.23 11644921 BXGC0005633 10-Nonacosanone C29H58O ZPVRGRJHOPAZOE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3 nonacosan-10-one 422.77 441490 BXGC0005634 6alpha-Hydroxymaackiain C16H12O6 GLMPLZUBQDAZEN-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1OC3=CC4=C(OCO4)C=C3C1(O)CO2 InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2 5,7,11,19-tetraoxapentacyclo[10.8.0.02,1?.0?,?.013,1?]icosa-2,4(8),9,13(18),14,16-hexaene-1,16-diol 300.26 44257487 BXGC0005635 Octadecane C18H38 RZJRJXONCZWCBN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 octadecane 254.49 11635 8K6 BXGC0005636 Sativol C16H10O6 YLRNDYZYIUVEDH-UHFFFAOYSA-N COC1=C(O)C2=C(C=C1)C1=C(C3=C(O1)C=C(O)C=C3)C(=O)O2 InChI=1S/C16H10O6/c1-20-10-5-4-9-14-12(16(19)22-15(9)13(10)18)8-3-2-7(17)6-11(8)21-14/h2-6,17-18H,1H3 6,14-dihydroxy-5-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 298.25 3084009 BXGC0005637 4-(4-Hydroxyphenyl)-2-butanone C10H12O2 NJGBTKGETPDVIK-UHFFFAOYSA-N CC(=O)CCC1=CC=C(O)C=C1 InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3 4-(4-hydroxyphenyl)butan-2-one 164.2 21648 BKZ 50315100 CHEMBL105912 BXGC0005638 Undecylenic acid C11H20O2 FRPZMMHWLSIFAZ-UHFFFAOYSA-N OC(=O)CCCCCCCCC=C InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13) undec-10-enoic acid 184.28 5634 CHEMBL1276010 BXGC0005639 Cyanidin 3-O-[4-Hydroxycinnamoyl-(->6)-[4-hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) C56H59O30 LWSFQZYPYMWZSK-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O InChI=1S/C56H58O30/c1-75-33-13-24(14-34(76-2)43(33)67)6-12-41(65)85-52-48(72)44(68)36(20-57)82-56(52)86-53-49(73)46(70)38(21-77-40(64)11-5-23-3-8-26(58)9-4-23)84-55(53)81-35-18-28-31(79-51(35)25-7-10-29(60)30(61)15-25)16-27(59)17-32(28)80-54-50(74)47(71)4 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2 1212.05 131751484 BXGC0005640 Cyanidin 3-O-[[4-Hydroxy-3,5-dimethoxycinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)]-[4-hydroxy-3-methoxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) C57H61O31 NQJSYOHZDGEHAT-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC5=C(OC6OC(COC(=O)CC(O)=O)C(O)C(O)C6O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O InChI=1S/C57H60O31/c1-76-33-12-23(4-8-29(33)61)5-10-41(65)79-21-39-47(71)50(74)54(88-57-53(49(73)45(69)37(20-58)84-57)87-42(66)11-6-24-13-34(77-2)44(68)35(14-24)78-3)56(86-39)83-36-18-27-31(81-52(36)25-7-9-28(60)30(62)15-25)16-26(59)17-32(27)82-55-51(75)4 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}met 1242.08 131751485 BXGC0005641 gamma-Taraxastanonol C30H50O2 VCUCVBNQZJFUDR-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O InChI=1S/C30H50O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-22,24,32H,9-18H2,1-8H3 11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-docosahydropicen-3-one 442.72 14357350 BXGC0005642 Pubesenolide C28H42O5 FYYIHVSEGVWNCF-UHFFFAOYSA-N CC(C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3CCC12C)C1CC(C)=C(CO)C(=O)O1 InChI=1S/C28H42O5/c1-15-11-24(33-26(32)20(15)14-29)16(2)21-7-8-22-19-6-5-17-12-18(30)13-25(31)28(17,4)23(19)9-10-27(21,22)3/h5,16,18-19,21-25,29-31H,6-14H2,1-4H3 6-(1-{3,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl}ethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one 458.63 72999858 BXGC0005643 1-Acetyl-3,27-dihydroxywitha-5,24-dienolide 3-glucoside C36H54O11 SKADEWVNQSRPEJ-UHFFFAOYSA-N CC(C1CCC2C3CC=C4CC(CC(OC(C)=O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC(C)=C(CO)C(=O)O1 InChI=1S/C36H54O11/c1-17-12-27(46-33(43)23(17)15-37)18(2)24-8-9-25-22-7-6-20-13-21(45-34-32(42)31(41)30(40)28(16-38)47-34)14-29(44-19(3)39)36(20,5)26(22)10-11-35(24,25)4/h6,18,21-22,24-32,34,37-38,40-42H,7-16H2,1-5H3 14-{1-[5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-3-yl acetate 662.81 85228887 BXGC0005644 L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol C5H12O5 SDXWEZQDLHNYFR-UHFFFAOYSA-N OCC(O)C(O)(CO)CO InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2 2-(hydroxymethyl)butane-1,2,3,4-tetrol 152.15 15927667 BXGC0005645 Quinoline C9H7N SMWDFEZZVXVKRB-UHFFFAOYSA-N C1=CC=C2N=CC=CC2=C1 InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H quinoline 129.16 7047 50047015 CHEMBL14474 BXGC0005646 Pisatin C17H14O6 LZMRDTLRSDRUSU-UHFFFAOYSA-N COC1=CC=C2C3OC4=C(C=C5OCOC5=C4)C3(O)COC2=C1 InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,1?.0?,?.013,1?]icosa-2(10),3,8,13,15,17-hexaen-1-ol 314.29 4484953 BXGC0005647 L-Histidine C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-N NC(CC1=CN=CN1)C(O)=O InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid 155.15 773 BXGC0005648 2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one C8H7NO4 COVOPZQGJGUPEY-UHFFFAOYSA-N OC1OC2=CC=CC=C2N(O)C1=O InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H 2,4-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 181.15 28495 CHEMBL483002 BXGC0005649 DIBOA-Glc C14H17NO9 OUSLYTBGQGKTME-UHFFFAOYSA-N OCC1OC(OC2OC3=CC=CC=C3N(O)C2=O)C(O)C(O)C1O InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2 4-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 343.29 58114415 BXGC0005650 Graveolone C14H12O4 WEDGVCZUPFZNDE-UHFFFAOYSA-N CC1(C)CC(=O)C2=CC3=C(OC(=O)C=C3)C=C2O1 InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3 13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1,3(8),6,9-tetraene-5,11-dione 244.24 177751 BXGC0005651 Homofureanol C7H10O3 GWCRPYGYVRXVLI-UHFFFAOYSA-N CCC1OC(C)=C(O)C1=O InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3 2-ethyl-4-hydroxy-5-methyl-2,3-dihydrofuran-3-one 142.15 33931 BXGC0005652 Dehydronuciferine C19H19NO2 JBGSWIBJAGBGOP-UHFFFAOYSA-N COC1=C(OC)C2=C3C(CCN(C)C3=CC3=CC=CC=C23)=C1 InChI=1S/C19H19NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,10-11H,8-9H2,1-3H3 15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,8,13,15-heptaene 293.36 821347 CHEMBL2316501 BXGC0005653 Naringin 4'-glucoside C33H42O19 FHXACOPOJBXRQQ-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O InChI=1S/C33H42O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-7,11,17,19-20,22-36,38-45H,8-10H2,1H3 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one 742.68 42607917 BXGC0005654 Naringin C27H32O14 DFPMSGMNTNDNHN-ZPHOTFPESA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 (2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 580.53 442428 50241582 CHEMBL451532 BXGC0005655 Naringenin 5-glucoside C21H22O10 MFQIWHVVFBCURA-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2 7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 434.39 3483754 BXGC0005656 Narirutin C27H32O14 HXTFHSYLYXVTHC-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one 580.53 85704 CHEMBL3185240 BXGC0005657 5-Methylnaringenin 7-glucoside C22H24O10 YKLXLXHFKNDXOH-UHFFFAOYSA-N COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(O)C=C1 InChI=1S/C22H24O10/c1-29-15-6-12(30-22-21(28)20(27)19(26)17(9-23)32-22)7-16-18(15)13(25)8-14(31-16)10-2-4-11(24)5-3-10/h2-7,14,17,19-24,26-28H,8-9H2,1H3 2-(4-hydroxyphenyl)-5-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 448.42 13871818 BXGC0005658 (S)-2-Methylbutanoic acid C5H10O2 WLAMNBDJUVNPJU-BYPYZUCNSA-N CC[C@H](C)C(O)=O InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1 (2S)-2-methylbutanoic acid 102.13 448893 SMB 50412189 CHEMBL1162482 BXGC0005659 Arachidonic acid C20H32O2 YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid 304.47 444899 DB04557 ACD 22319 CHEMBL15594 BXGC0005660 Neodunol C17H12O4 UUDOMPYHVUEXEE-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1COC3=C(C=C4C=COC4=C3)C1O2 InChI=1S/C17H12O4/c18-10-1-2-11-13-8-20-15-7-14-9(3-4-19-14)5-12(15)17(13)21-16(11)6-10/h1-7,13,17-18H,8H2 7,11,20-trioxapentacyclo[11.7.0.02,1?.0?,?.01?,1?]icosa-2(10),3,5,8,14(19),15,17-heptaen-17-ol 280.27 44257431 BXGC0005661 Ethyl 2-methylbutyrate C7H14O2 HCRBXQFHJMCTLF-UHFFFAOYSA-N CCOC(=O)C(C)CC InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3 ethyl 2-methylbutanoate 130.18 24020 BXGC0005662 (??)-2,2'-Iminobispropanoic acid C6H11NO4 FIOHTMQGSFVHEZ-UHFFFAOYSA-N CC(NC(C)C(O)=O)C(O)=O InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11) 2-[(1-carboxyethyl)amino]propanoic acid 161.16 439943 BXGC0005663 Umbelliferose C18H32O16 LNRUEZIDUKQGRH-UHFFFAOYSA-N OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2 2-[(2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 504.44 4479106 BXGC0005664 Isoliensinine C37H42N2O6 AJPXZTKPPINUKN-UHFFFAOYSA-N COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC4=C(O)C=CC(CC5N(C)CCC6=CC(OC)=C(O)C=C56)=C4)C=C23)C=C1 InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3 1-{[4-hydroxy-3-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol 610.74 10100278 BXGC0005665 Cytidine 5'-(dihydrogen phosphate) C9H14N3O8P IERHLVCPSMICTF-UHFFFAOYSA-N OC1C(O)C(OC1COP(O)(O)=O)N1C=CC(=N)N=C1O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18) {[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid 323.2 314 CHEMBL296272 BXGC0005666 D-Glycero-D-galacto-heptitol C7H16O7 OXQKEKGBFMQTML-UHFFFAOYSA-N OCC(O)C(O)C(O)C(O)C(O)CO InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2 heptane-1,2,3,4,5,6,7-heptol 212.2 101748 CHEMBL1597273 BXGC0005667 Quercitrin C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-N C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 448.38 5280459 QCT 50056315 CHEMBL82242 BXGC0005668 2-Methoxyphenol C7H8O2 LHGVFZTZFXWLCP-UHFFFAOYSA-N COC1=C(O)C=CC=C1 InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 2-methoxyphenol 124.14 460 DB11359 JZ3 50240369 CHEMBL13766 BXGC0005669 Methanethiol CH4S LSDPWZHWYPCBBB-UHFFFAOYSA-N CS InChI=1S/CH4S/c1-2/h2H,1H3 methanethiol 48.11 878 MEE BXGC0005670 3-(2-Hydroxyphenyl)propanoic acid C9H10O3 CJBDUOMQLFKVQC-UHFFFAOYSA-N OC(=O)CCC1=CC=CC=C1O InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) 3-(2-hydroxyphenyl)propanoic acid 166.17 873 BXGC0005671 Glycerol 1,3-didodecanoate 2-decanoate C37H70O6 NTSSIIDXDVUTDN-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC InChI=1S/C37H70O6/c1-4-7-10-13-16-18-21-23-26-29-35(38)41-32-34(43-37(40)31-28-25-20-15-12-9-6-3)33-42-36(39)30-27-24-22-19-17-14-11-8-5-2/h34H,4-33H2,1-3H3 2-(decanoyloxy)-3-(dodecanoyloxy)propyl dodecanoate 610.95 75306806 BXGC0005672 Albanin H C50H48O12 NYWCVTMERWKLGP-FOCLMDBBSA-N CC(C)=CCC1=C(OC2=C(\C=C\C3(C)CC(C=C(C)C3)C3=C4OC(=C(CC=C(C)C)C(=O)C4=C(O)C=C3O)C3=C(O)C=C(O)C=C3)C(O)=CC(O)=C2C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C50H48O12/c1-24(2)7-11-33-44(59)42-39(57)20-37(55)32(48(42)61-46(33)30-13-9-28(51)18-35(30)53)15-16-50(6)22-26(5)17-27(23-50)41-38(56)21-40(58)43-45(60)34(12-8-25(3)4)47(62-49(41)43)31-14-10-29(52)19-36(31)54/h7-10,13-21,27,51-58H,11-12,22-23H2,1 2-(2,4-dihydroxyphenyl)-8-{5-[(E)-2-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-8-yl]ethenyl]-3,5-dimethylcyclohex-2-en-1-yl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 840.91 131751486 BXGC0005673 2-Butyl-1H-benzimidazole C11H14N2 HITWHALOZBMLHY-UHFFFAOYSA-N CCCCC1=NC2=CC=CC=C2N1 InChI=1S/C11H14N2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13) 2-butyl-1H-1,3-benzodiazole 174.24 22122 50404919 CHEMBL172172 BXGC0005674 Albanin C C25H26O7 ZDJLVJJUSHPYOI-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2CC(O3)C(C)(C)O)C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)21-18(28)11-19-16(10-20(31-19)25(3,4)30)24(21)32-23(15)14-8-6-13(26)9-17(14)27/h5-6,8-9,11,20,26-28,30H,7,10H2,1-4H3 2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-3-(3-methylbut-2-en-1-yl)-4H,8H,9H-furo[2,3-h]chromen-4-one 438.47 131676030 BXGC0005675 Marcanine A C14H9NO3 GYAHTYNHCVTZOK-UHFFFAOYSA-N CC1=CC(=O)NC2=C1C(=O)C1=C(C=CC=C1)C2=O InChI=1S/C14H9NO3/c1-7-6-10(16)15-12-11(7)13(17)8-4-2-3-5-9(8)14(12)18/h2-6H,1H3,(H,15,16) 4-methyl-1H,2H,5H,10H-benzo[g]quinoline-2,5,10-trione 239.23 10105653 CHEMBL473465 BXGC0005676 L-Agaritine C12H17N3O4 SRSPQXBFDCGXIZ-UHFFFAOYSA-N NC(CCC(=O)NNC1=CC=C(CO)C=C1)C(O)=O InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19) 2-amino-4-{N'-[4-(hydroxymethyl)phenyl]hydrazinecarbonyl}butanoic acid 267.28 17688 BXGC0005677 Santal C16H12O6 OEYQBKYISMRWQB-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-10(16(15)20)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3 3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one 300.26 9926336 BXGC0005678 Quercetagetin C15H10O8 ZVOLCUVKHLEPEV-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1O)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1 InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-chromen-4-one 318.24 5281680 MYU 23408 CHEMBL413552 BXGC0005679 4-Methoxybenzyl acetate C10H12O3 HFNGYHHRRMSKEU-UHFFFAOYSA-N COC1=CC=C(COC(C)=O)C=C1 InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 (4-methoxyphenyl)methyl acetate 180.2 7695 CHEMBL3184606 BXGC0005680 Vellein C20H24O8 QPAYBYCPZSAASE-UHFFFAOYSA-N CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3 8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 392.4 12444709 BXGC0005681 Ginkgetin C32H22O10 AIFCFBUSLAEIBR-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(=C(OC)C=C1)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-4H-chromen-4-one 566.51 5271805 CHEMBL377324 BXGC0005682 3,3',4,4'-Tetrahydroxylignan C18H22O4 HCZKYJDFEPMADG-UHFFFAOYSA-N CC(CC1=CC(O)=C(O)C=C1)C(C)CC1=CC=C(O)C(O)=C1 InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 4-[(2S,3S)-3-[(3,4-dihydroxyphenyl)methyl]-2-methylbutyl]benzene-1,2-diol 302.36 4534 32020 CHEMBL52 BXGC0005683 Quercetin C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one 302.24 5280343 DB04216 QUE 7460 CHEMBL50 BXGC0005684 Erucin C6H11NS2 IHQDGXUYTSZGOG-UHFFFAOYSA-N CSCCCCN=C=S InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3 1-isothiocyanato-4-(methylsulfanyl)butane 161.29 78160 50104737 CHEMBL2151143 BXGC0005685 Dehydroascorbic acid C6H6O6 SBJKKFFYIZUCET-UHFFFAOYSA-N OCC(O)C1OC(=O)C(=O)C1=O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2 (5R)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-trione 174.11 835 CHEMBL174035 BXGC0005686 2-Methoxybenzaldehyde C8H8O2 PKZJLOCLABXVMC-UHFFFAOYSA-N COC1=CC=CC=C1C=O InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3 2-methoxybenzaldehyde 136.15 8658 CHEMBL396295 BXGC0005687 (S)-Pabulenol C16H14O5 BVMOMQJYQYBMKL-UHFFFAOYSA-N CC(=C)C(O)COC1=C2C=COC2=CC2=C1C=CC(=O)O2 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3 4-[(2-hydroxy-3-methylbut-3-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one 286.28 511358 BXGC0005688 4-(1-Propenyl)phenol C9H10O UMFCIIBZHQXRCJ-IHWYPQMZSA-N C\C=C/C1=CC=C(O)C=C1 InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2- 4-[(1Z)-prop-1-en-1-yl]phenol 134.18 5791138 BXGC0005689 Rockogenin C27H44O4 BQNMOLSYHYSCMS-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CC(O)C23C)OC11CCC(C)CO1 InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-10',16'-diol 432.64 4315287 BXGC0005690 7-Hydroxy-3-methoxy-1-primeverosyloxyxanthone C25H28O14 MWZPGBNWDUPMFG-UHFFFAOYSA-N COC1=CC2=C(C(=O)C3=C(O2)C=CC(O)=C3)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1 InChI=1S/C25H28O14/c1-34-10-5-14-17(18(28)11-4-9(26)2-3-13(11)37-14)15(6-10)38-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)12(27)7-35-24/h2-6,12,16,19-27,29-33H,7-8H2,1H3 7-hydroxy-3-methoxy-1-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-9H-xanthen-9-one 552.48 14162678 BXGC0005691 Cyperine C15H16O4 KXXZLMLLYMPYJE-UHFFFAOYSA-N COC1=CC(O)=C(OC2=CC(C)=CC(O)=C2)C(C)=C1 InChI=1S/C15H16O4/c1-9-4-11(16)7-13(5-9)19-15-10(2)6-12(18-3)8-14(15)17/h4-8,16-17H,1-3H3 2-(3-hydroxy-5-methylphenoxy)-5-methoxy-3-methylphenol 260.29 182142 CHEMBL487020 BXGC0005692 Daucosterol C35H60O6 NPJICTMALKLTFW-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3 2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 576.85 296119 CHEMBL197711 BXGC0005693 2-Methyl-2-butanol C5H12O MSXVEPNJUHWQHW-UHFFFAOYSA-N CCC(C)(C)O InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 2-methylbutan-2-ol 88.15 6405 CHEMBL44658 BXGC0005694 Physalin A C28H30O10 VELDODQHYQSJOF-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(C(O)C=C5CC=CC(=O)C45C)C4(O)OC13C(C4=O)C1(C)CC2OC(=O)C1=C InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3 5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,?.03,1?.03,21.0?,1?.0?,1?]heptacosa-8,11-diene-13,19,24,27-tetrone 526.53 12314218 BXGC0005695 alpha-Spinasterol 3-glucoside C35H58O6 ITYGLICZKGWOPA-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+ 2-({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 574.83 12960498 BXGC0005696 Apiole C12H14O4 QQRSPHJOOXUALR-UHFFFAOYSA-N COC1=C2OCOC2=C(OC)C(CC=C)=C1 InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3 4,7-dimethoxy-5-(prop-2-en-1-yl)-2H-1,3-benzodioxole 222.24 10659 CHEMBL1560118 BXGC0005697 2,3-Butanedione C4H6O2 QSJXEFYPDANLFS-UHFFFAOYSA-N CC(=O)C(C)=O InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 butane-2,3-dione 86.09 650 BUO 22725 CHEMBL365809 BXGC0005698 3-Methyl-2-butanol C5H12O MXLMTQWGSQIYOW-UHFFFAOYSA-N CC(C)C(C)O InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3 3-methylbutan-2-ol 88.15 11732 CHEMBL443470 BXGC0005699 Elemicin C12H16O3 BPLQKQKXWHCZSS-UHFFFAOYSA-N COC1=CC(CC=C)=CC(OC)=C1OC InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3 1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene 208.25 10248 CHEMBL458690 BXGC0005700 Piperic acid C12H10O4 RHBGITBPARBDPH-HSFFGMMNSA-N OC(=O)\C=C\C=C/C1=CC2=C(OCO2)C=C1 InChI=1S/C12H10O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h1-7H,8H2,(H,13,14)/b3-1-,4-2+ (2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid 218.21 13001421 BXGC0005701 2,3-Butanediol C4H10O2 OWBTYPJTUOEWEK-UHFFFAOYSA-N CC(O)C(C)O InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 butane-2,3-diol 90.12 262 CHEMBL2312529 BXGC0005702 2H-1-Benzopyran-2-one C9H6O2 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N O=C1OC2=CC=CC=C2C=C1 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H 2H-chromen-2-one 146.15 323 DB04665 COU 12342 CHEMBL6466 BXGC0005703 Bergamottin C21H22O4 DBMJZOMNXBSRED-DHDCSXOGSA-N CC(C)=CCC\C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2 InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9- 4-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one 338.4 7251175 CHEMBL1571785 BXGC0005704 Marshrin C15H14O6 VUIRVFUCVWAGFV-UHFFFAOYSA-N COC1=C(C2OC(O)C3(C)OC23)C2=C(C=CC(=O)O2)C=C1 InChI=1S/C15H14O6/c1-15-13(21-15)12(20-14(15)17)10-8(18-2)5-3-7-4-6-9(16)19-11(7)10/h3-6,12-14,17H,1-2H3 8-{4-hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl}-7-methoxy-2H-chromen-2-one 290.27 73193397 BXGC0005705 28-Hydroxy-7-octacosanone C28H56O2 PTZHJVIKISISFU-UHFFFAOYSA-N CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO InChI=1S/C28H56O2/c1-2-3-4-22-25-28(30)26-23-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-27-29/h29H,2-27H2,1H3 28-hydroxyoctacosan-7-one 424.74 15088059 BXGC0005706 Hamamelitannin C20H20O14 FEPAFOYQTIEEIS-UHFFFAOYSA-N OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2 {3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}methyl 3,4,5-trihydroxybenzoate 484.36 253775 BXGC0005707 Trimethylamine C3H9N GETQZCLCWQTVFV-UHFFFAOYSA-N CN(C)C InChI=1S/C3H9N/c1-4(2)3/h1-3H3 trimethylamine 59.11 1146 KEN 50416499 CHEMBL439723 BXGC0005708 Plastoquinone 3 C23H32O2 AUMXJZBVBBGETK-JAFZKPNWSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C/CC1=CC(=O)C(C)=C(C)C1=O InChI=1S/C23H32O2/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-15-22(24)19(5)20(6)23(21)25/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13- 2,3-dimethyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-2,5-diene-1,4-dione 340.5 131751487 BXGC0005709 2,3,9-Trimethoxypterocarpan C18H18O5 XCRBPIBUMBLGCZ-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=CC(OC)=C(OC)C=C3C1O2 InChI=1S/C18H18O5/c1-19-10-4-5-11-13-9-22-14-8-17(21-3)16(20-2)7-12(14)18(13)23-15(11)6-10/h4-8,13,18H,9H2,1-3H3 4,5,14-trimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,11(16),12,14-hexaene 314.33 11151159 CHEMBL469708 BXGC0005710 Ethyl dodecanoate C14H28O2 MMXKVMNBHPAILY-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCC InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3 ethyl dodecanoate 228.37 7800 CHEMBL3187842 BXGC0005711 Afrormosin C17H14O5 CQULNEWSZBPFNL-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=CC(OC)=C(O)C=C2C1=O InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-16(21-2)14(18)7-12(15)17(13)19/h3-9,18H,1-2H3 6-hydroxy-7-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one 298.29 12132870 CHEMBL3982563 BXGC0005712 2-O-Methyl-L-fucose C7H14O5 YLAMTMNJXPWCQN-UHFFFAOYSA-N COC1C(O)OC(C)C(O)C1O InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3 3-methoxy-6-methyloxane-2,4,5-triol 178.18 5179954 BXGC0005713 (E)-3-Hexadecenoic acid C16H30O2 PCBKWKNYISJGPJ-YPKPFQOOSA-N CCCCCCCCCCCC\C=C/CC(O)=O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13- (3Z)-hexadec-3-enoic acid 254.41 5355370 BXGC0005714 Hexadecane C16H34 DCAYPVUWAIABOU-UHFFFAOYSA-N CCCCCCCCCCCCCCCC InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 hexadecane 226.44 11006 R16 CHEMBL134994 BXGC0005715 4-Heptenoic acid C7H12O2 KFXPOIKSDYRVKS-ARJAWSKDSA-N CC\C=C/CCC(O)=O InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3,(H,8,9)/b4-3- (4Z)-hept-4-enoic acid 128.17 5312595 BXGC0005716 Quercetin 3-arabinoside C20H18O11 BDCDNTVZSILEOY-BQCJVYABSA-N OC[C@@H]1O[C@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20+/m0/s1 3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 434.35 10252339 BXGC0005717 Physapubescin C30H42O8 QYJHRILRWPBICK-UHFFFAOYSA-N CC(C1CC(OC(C)=O)C2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C)C1CC2(C)OC2(C)C(O)O1 InChI=1S/C30H42O8/c1-14(20-13-27(4)29(6,38-27)25(34)36-20)18-12-19(35-15(2)31)24-16-11-23-30(37-23)22(33)8-7-21(32)28(30,5)17(16)9-10-26(18,24)3/h7-8,14,16-20,22-25,33-34H,9-13H2,1-6H3 6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-4-en-13-yl acetate 530.65 78077011 BXGC0005718 Olivin C17H16O6 MBDHLQKZIVIDEY-WEVVVXLNSA-N COC1=C(O)C=CC(\C=C(/C)C(=O)C2=C(O)C=C(O)C=C2O)=C1 InChI=1S/C17H16O6/c1-9(5-10-3-4-12(19)15(6-10)23-2)17(22)16-13(20)7-11(18)8-14(16)21/h3-8,18-21H,1-2H3/b9-5+ (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-methyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one 316.31 131751488 BXGC0005719 5-Methoxysalicylic acid C8H8O4 IZZIWIAOVZOBLF-UHFFFAOYSA-N COC1=CC(C(O)=O)=C(O)C=C1 InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) 2-hydroxy-5-methoxybenzoic acid 168.15 75787 CHEMBL452949 BXGC0005720 Phlorisovalerophenone C11H14O4 VSDWHZGJGWMIRN-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C=C(O)C=C1O InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one 210.23 441269 50196895 CHEMBL19948 BXGC0005721 Bisdemethoxycurcumin C19H16O4 YXAKCQIIROBKOP-HSSGTREWSA-N O\C(\C=C\C1=CC=C(O)C=C1)=C/C(=O)/C=C/C1=CC=C(O)C=C1 InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13- (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione 308.33 5324473 50145907 CHEMBL131770 BXGC0005722 26-Desglucoavenacoside A C45H72O18 XUUBSPXZCBAWET-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(CO)O1 InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-40-35(54)33(52)31(50)27(16-46)58-40)36(55)37(28(17-47)59-41)60-39-34(53)32(51)30(49)20(2)56-39/h6,19-20,22-41,46-55H,7-18H2 2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 901.04 74105530 BXGC0005723 2,4,6-Trimethoxybenzophenone C16H16O4 KFZFLPQFBYUOHV-UHFFFAOYSA-N COC1=CC(OC)=C(C(=O)C2=CC=CC=C2)C(OC)=C1 InChI=1S/C16H16O4/c1-18-12-9-13(19-2)15(14(10-12)20-3)16(17)11-7-5-4-6-8-11/h4-10H,1-3H3 phenyl(2,4,6-trimethoxyphenyl)methanone 272.3 77387 BXGC0005724 Demethoxycurcumin C20H18O5 HJTVQHVGMGKONQ-LUZURFALSA-N COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)=CC=C1O InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+ (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione 338.35 5469424 CHEMBL105360 BXGC0005725 Avenacoside B C57H92O28 FINVSZXHUNAWLI-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1 InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-42(70)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(41(69)37(65)31(18-60)79-53)83-52-45(73)47(82-51-44(72)40(68)36(64)30(17-59)78-51)46(32(19- 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy]oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-4-{[3 1225.32 131751489 BXGC0005726 Nuatigenin 3-[rhamnosyl-(1->2)-glucoside] C39H62O13 LUZAIMOWRZWFAK-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)(CO)O1 InChI=1S/C39H62O13/c1-18-27-25(51-39(18)13-12-36(3,17-41)52-39)15-24-22-7-6-20-14-21(8-10-37(20,4)23(22)9-11-38(24,27)5)48-35-33(31(45)29(43)26(16-40)49-35)50-34-32(46)30(44)28(42)19(2)47-34/h6,18-19,21-35,40-46H,7-17H2,1-5H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 738.9 13964448 BXGC0005727 Cajanone C25H26O6 BAKSOIVZFARRJC-UHFFFAOYSA-N CC(C)=CCC1=CC(C2COC3=C(C2=O)C(O)=C2C=CC(C)(C)OC2=C3)=C(O)C=C1O InChI=1S/C25H26O6/c1-13(2)5-6-14-9-16(19(27)10-18(14)26)17-12-30-21-11-20-15(7-8-25(3,4)31-20)23(28)22(21)24(17)29/h5,7-11,17,26-28H,6,12H2,1-4H3 6-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-9-hydroxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1,3(8),9,11-tetraen-7-one 422.47 325518 CHEMBL1968439 BXGC0005728 Azaspiracid C47H71NO12 BVZWTQCTAVYACS-DHZHZOJOSA-N CC1CNC2(CC3OC4(CC(=C)C5OC(O)(C(O)C6CC7OC8(CCC9(CC=CC(O9)\C=C\CCC(O)=O)O8)C(C)CC7O6)C(C)CC5C)CC(C)CC(O4)C3O2)C(C)C1 InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H (4E)-5-(2-{hydroxy[2-hydroxy-3,5-dimethyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.02,?]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2 842.07 131751490 BXGC0005729 2'-O-Methylcajanone C26H28O6 REBVXJPVOISSEO-UHFFFAOYSA-N COC1=C(C=C(CC=C(C)C)C(O)=C1)C1COC2=C(C1=O)C(O)=C1C=CC(C)(C)OC1=C2 InChI=1S/C26H28O6/c1-14(2)6-7-15-10-17(20(30-5)11-19(15)27)18-13-31-22-12-21-16(8-9-26(3,4)32-21)24(28)23(22)25(18)29/h6,8-12,18,27-28H,7,13H2,1-5H3 9-hydroxy-6-[4-hydroxy-2-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1,3(8),9,11-tetraen-7-one 436.5 634867 BXGC0005730 Agavasaponin E C62H100O31 HYUWBRLXQLHDHD-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C62H100O31/c1-21-9-12-62(81-19-21)22(2)36-31(93-62)14-29-27-8-7-25-13-26(10-11-60(25,5)28(27)15-35(67)61(29,36)6)84-57-47(78)42(73)50(33(17-64)86-57)89-58-48(79)43(74)51(34(18-65)87-58)90-59-53(92-54-44(75)38(69)30(66)20-80-54)52(39(70)32(16-63)8 16'-({5-[(5-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)ox 1341.44 24846126 BXGC0005731 26-Desglucoavenacoside B C51H82O23 FIGFQPRWCDDAGD-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)(CO)O1 InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,19-55)74-51)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)66-47-43(39(63)41(30(18-54)69-47)70-44-37(61)35(59)32(56)21(2)65-44)72-46-40(64)42(34(58)29(17-53)68-46)71-45-38(62)36(60)33(57)28(16-5 2-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-ene 1063.18 131751491 BXGC0005732 Methyl hydrogen fumarate C5H6O4 NKHAVTQWNUWKEO-IHWYPQMZSA-N COC(=O)\C=C/C(O)=O InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2- (2Z)-4-methoxy-4-oxobut-2-enoic acid 130.1 5354456 CHEMBL3181865 BXGC0005733 (4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one C29H46O CFOXQEZGDCZKBP-UHFFFAOYSA-N CC(C)CCCC(=C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C InChI=1S/C29H46O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19,21-23,25H,3,7-18H2,1-2,4-6H3 7,12,16-trimethyl-15-(6-methylhept-1-en-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-one 410.67 131751492 BXGC0005734 Agavasaponin C' C50H80O23 WJBORTPOEMQYQL-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-39(62)36(59)41(29(15-52)68-45)70-46-40(63)37(60)42(30(16-53)69-46)71-47-43(35(58)34(57)28(14-51)67-47)72-44-38(61)33(56)26(54)18-6 16'-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02, 1049.16 24846127 BXGC0005735 Sesamol C7H6O3 LUSZGTFNYDARNI-UHFFFAOYSA-N OC1=CC2=C(OCO2)C=C1 InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 2H-1,3-benzodioxol-5-ol 138.12 68289 BZX CHEMBL1517998 BXGC0005736 3-(3,4-Methylenedioxyphenyl)propenal C10H8O3 HZUFMSJUNLSDSZ-UPHRSURJSA-N O=C\C=C/C1=CC2=C(OCO2)C=C1 InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1- (2Z)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enal 176.17 5355018 BXGC0005737 Agavasaponin D C56H90O27 OONXKIRGWVQZDH-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)39(66)45(31(16-58)77-51)79-52-44(71)40(67)46(32(17-59)78-52)80-53-48(82-49-41(68)36(63)28(60)19-72-49)47(37(64)30(15-57)76- 16'-({5-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-5,7',9',13'-tetramethyl-5'-o 1195.3 73116069 BXGC0005738 Avenacoside A C51H82O23 AAJHVVLGKCKBSH-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1 InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21( 2-{[4-hydroxy-2-(hydroxymethyl)-6-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxa 1063.18 267363 BXGC0005739 Mytilitol C7H14O6 AJGYLNFUYLRZFR-VQPJZGIOSA-N C[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C7H14O6/c1-7(13)5(11)3(9)2(8)4(10)6(7)12/h2-6,8-13H,1H3/t2-,3-,4+,5+,6-,7- (1r,2R,3S,4s,5R,6S)-1-methylcyclohexane-1,2,3,4,5,6-hexol 194.18 BXGC0005740 alpha-Guttiferin C27H34O6 DMYAAHDGSITLHJ-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=C(C(=O)C2=CCCC(C)C2C(C)O)C2=C1C(C)=C(C)C(=O)O2 InChI=1S/C27H34O6/c1-13(2)11-12-19-24(30)22(23(29)18-10-8-9-14(3)20(18)17(6)28)26-21(25(19)32-7)15(4)16(5)27(31)33-26/h10-11,14,17,20,28,30H,8-9,12H2,1-7H3 7-hydroxy-8-[6-(1-hydroxyethyl)-5-methylcyclohex-1-ene-1-carbonyl]-5-methoxy-3,4-dimethyl-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one 454.56 BXGC0005741 4-Hydroxy-2,3,9-trimethoxypterocarpan C18H18O6 APDOGYRSSCEXNB-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=C(O)C(OC)=C(OC)C=C3C1O2 InChI=1S/C18H18O6/c1-20-9-4-5-10-12-8-23-17-11(16(12)24-13(10)6-9)7-14(21-2)18(22-3)15(17)19/h4-7,12,16,19H,8H2,1-3H3 4,5,14-trimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,11(16),12,14-hexaen-6-ol 330.33 12218867 BXGC0005742 Irilone 4'-glucoside C22H20O11 SWSLNGRJTHYWLO-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2=COC3=CC4=C(OCO4)C(O)=C3C2=O)C(O)C(O)C1O InChI=1S/C22H20O11/c23-6-14-17(25)19(27)20(28)22(33-14)32-10-3-1-9(2-4-10)11-7-29-12-5-13-21(31-8-30-13)18(26)15(12)16(11)24/h1-5,7,14,17,19-20,22-23,25-28H,6,8H2 9-hydroxy-7-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 460.39 131751493 BXGC0005743 (-)-2-Hydroxy-2-isopropylbutanedioic acid C7H12O5 BITYXLXUCSKTJS-ZETCQYMHSA-N CC(C)[C@@](O)(CC(O)=O)C(O)=O InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid 176.17 5280523 VPM BXGC0005744 Jaceidin C18H16O8 XUWTZJRCCPNNJR-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one 360.31 5464461 CHEMBL161878 BXGC0005745 Irilone C16H10O6 NUGRQNBDTZWXTP-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=CC3=C(OCO3)C(O)=C2C1=O InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2 9-hydroxy-7-(4-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 298.25 5281779 50088502 CHEMBL3527329 BXGC0005746 2-O-Methyl-D-xylose C6H12O5 STGXGJRRAJKJRG-UHFFFAOYSA-N COC1C(O)OC(CO)C1O InChI=1S/C6H12O5/c1-10-5-4(8)3(2-7)11-6(5)9/h3-9H,2H2,1H3 5-(hydroxymethyl)-3-methoxyoxolane-2,4-diol 164.16 560157 BXGC0005747 Coffeasterene C31H50O RFLUDKCXYRKJII-ZNJYIYMRSA-N C\C=C(/CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)\C(=C/C)C1CC3)C(C)C InChI=1S/C31H50O/c1-8-22(20(3)4)11-10-21(5)25-14-15-27-24-12-13-26-23(9-2)29(32)17-19-31(26,7)28(24)16-18-30(25,27)6/h8-9,20-21,25-27,29,32H,10-19H2,1-7H3/b22-8+,23-9- (6Z)-6-ethylidene-2,15-dimethyl-14-[(5E)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 438.73 12303763 BXGC0005748 Isoorientin 7-glucoside C27H30O16 OQKYVRDRDIXQMK-UHFFFAOYSA-N OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-14(42-27-25(39)23(37)20(34)16(7-29)43-27)5-13-17(21(18)35)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 610.52 15592799 BXGC0005749 Corbisterol C29H46O OQMZNAMGEHIHNN-HJWRWDBZSA-N CCC(\C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8- 14-[(3Z)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-7,9-dien-5-ol 410.67 131751494 BXGC0005750 2,6-Di-tert-butyl-4-methylphenol C15H24O NLZUEZXRPGMBCV-UHFFFAOYSA-N CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 2,6-di-tert-butyl-4-methylphenol 220.35 31404 50079507 CHEMBL146 BXGC0005751 24-Ethyllophenol C30H52O IYIFZADLIMVECH-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,19-22,24-28,31H,8-10,12-18H2,1-7H3 14-(5-ethyl-6-methylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 428.73 541368 BXGC0005752 Medicagol C16H8O6 URMVEUAWRUQHON-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1=C(C3=CC4=C(OCO4)C=C3O1)C(=O)O2 InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2 16-hydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,1?.0?,?.013,1?]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one 296.23 5319322 CHEMBL99941 BXGC0005753 L-Threonine C4H9NO3 AYFVYJQAPQTCCC-GBXIJSLDSA-N C[C@@H](O)[C@H](N)C(O)=O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 (2S,3R)-2-amino-3-hydroxybutanoic acid 119.12 6288 DB00156 THR CHEMBL291747 BXGC0005754 Methyl cinnamate C10H10O2 CCRCUPLGCSFEDV-FPLPWBNLSA-N COC(=O)\C=C/C1=CC=CC=C1 InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7- methyl (2Z)-3-phenylprop-2-enoate 162.19 6428458 BXGC0005755 Ethyl cinnamate C11H12O2 KBEBGUQPQBELIU-HJWRWDBZSA-N CCOC(=O)\C=C/C1=CC=CC=C1 InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8- ethyl (2Z)-3-phenylprop-2-enoate 176.21 5284656 BXGC0005756 Propyl gallate C10H12O5 ZTHYODDOHIVTJV-UHFFFAOYSA-N CCCOC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 propyl 3,4,5-trihydroxybenzoate 212.2 4947 DB12450 50032154 CHEMBL7983 BXGC0005757 Ethyl gallate C9H10O5 VFPFQHQNJCMNBZ-UHFFFAOYSA-N CCOC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 ethyl 3,4,5-trihydroxybenzoate 198.17 13250 EGR 50244948 CHEMBL453196 BXGC0005758 2-Nonyl acetate C11H22O2 GSUGVJOUDSLEBL-UHFFFAOYSA-N CCCCCCCC(C)OC(C)=O InChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3 nonan-2-yl acetate 186.29 85788 BXGC0005759 Indole C16H14N2 AYVVZVSBYJTFGL-UHFFFAOYSA-N C1C=NC2=C1C=CC=C2.N1C=CC2=C1C=CC=C2 InChI=1S/2C8H7N/c2*1-2-4-8-7(3-1)5-6-9-8/h1-4,6H,5H2;1-6,9H 1H-indole 234.3 BXGC0005760 3,4-Dihydroxy-5-methoxybenzoic acid C8H8O5 KWCCUYSXAYTNKA-UHFFFAOYSA-N COC1=C(O)C(O)=CC(=C1)C(O)=O InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12) 3,4-dihydroxy-5-methoxybenzoic acid 184.15 19829 7WR BXGC0005761 Glucosyringic acid C15H20O10 BLKMDORKRDACEI-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21) 3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid 360.31 14132338 BXGC0005762 Dimethyl succinate C6H10O4 MUXOBHXGJLMRAB-UHFFFAOYSA-N COC(=O)CCC(=O)OC InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3 1,4-dimethyl butanedioate 146.14 7820 9HB CHEMBL556489 BXGC0005763 Eudesmic acid C10H12O5 SJSOFNCYXJUNBT-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC)C(O)=O InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) 3,4,5-trimethoxybenzoic acid 212.2 8357 H5A 92458 CHEMBL377172 BXGC0005764 4-Methyl-gamma-butyrolactone C5H8O2 GAEKPEKOJKCEMS-UHFFFAOYSA-N CC1CCC(=O)O1 InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3 5-methyloxolan-2-one 100.12 7921 50168010 CHEMBL195593 BXGC0005765 beta-Cryptoxanthin C40H56O DMASLKHVQRHNES-QQGJMDNJSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol 552.87 6384256 BXGC0005766 3',4',7-Trihydroxyflavone C15H10O5 PVFGJHYLIHMCQD-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1 InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one 270.24 5322065 15Z 50077325 CHEMBL301624 BXGC0005767 Geraldone C16H12O5 OUMMPAFEQHTYIZ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2 InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 284.26 5281618 CHEMBL3330639 BXGC0005768 (Z)-5-[(5-Methyl-2-thienyl)methylene]-2(5H)-furanone C10H8O2S YBBZWBTVSIDANF-SOFGYWHQSA-N CC1=CC=C(S1)\C=C1\OC(=O)C=C1 InChI=1S/C10H8O2S/c1-7-2-4-9(13-7)6-8-3-5-10(11)12-8/h2-6H,1H3/b8-6+ (5E)-5-[(5-methylthiophen-2-yl)methylidene]-2,5-dihydrofuran-2-one 192.23 11469583 BXGC0005769 Corchoroside A C29H42O9 QBILRDAMJUPXCX-UHFFFAOYSA-N CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3 5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecane-2-carbaldehyde 534.64 5091219 BXGC0005770 Parillin C51H84O22 DLUTTXMPJCVUFR-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)6 2-[(4-hydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5 1049.2 267359 BXGC0005771 Decanoic acid C10H20O2 GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(O)=O InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) decanoic acid 172.26 2969 DB03600 DKA CHEMBL107498 BXGC0005772 Lophenol C28H48O LMYZQUNLYGJIHI-SPONXPENSA-N [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 (1R,2S,5S,6S,7S,11R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 400.68 160482 BXGC0005773 Yuccoside C C45H74O18 JNTJNUDLVQQYGM-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 903.06 14104212 BXGC0005774 Rutacridone C19H17NO3 FHAGACMCMQYSNX-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)=C)C=C2O InChI=1S/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3 5-hydroxy-11-methyl-2-(prop-1-en-2-yl)-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 307.34 5281849 CHEMBL2003193 BXGC0005775 Isoprenyl alcohol C5H10O HNVRRHSXBLFLIG-UHFFFAOYSA-N CC(C)(O)C=C InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 2-methylbut-3-en-2-ol 86.13 8257 CHEMBL4245903 BXGC0005776 Medicocarpin C22H24O9 PVEMGMOWXQUWRD-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=C(C=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C1O2 InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3 2-(hydroxymethyl)-6-({14-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl}oxy)oxane-3,4,5-triol 432.42 44257429 BXGC0005777 2,2,6-Trimethylcyclohexanone C9H16O ZPVOLGVTNLDBFI-UHFFFAOYSA-N CC1CCCC(C)(C)C1=O InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3 2,2,6-trimethylcyclohexan-1-one 140.22 17000 BXGC0005778 Violet-leaf aldehyde C9H14O HZYHMHHBBBSGHB-ODYTWBPASA-N CC\C=C/CC\C=C\C=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+ (2E,6Z)-nona-2,6-dienal 138.21 643731 BXGC0005779 1-Hydroxy-2-propanone C3H6O2 XLSMFKSTNGKWQX-UHFFFAOYSA-N CC(=O)CO InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 1-hydroxypropan-2-one 74.08 8299 4Y8 BXGC0005780 2-Buten-1-ol C4H8O WCASXYBKJHWFMY-IHWYPQMZSA-N C\C=C/CO InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2- (2Z)-but-2-en-1-ol 72.11 643789 9A4 CHEMBL116709 BXGC0005781 Glyzaglabrin C16H10O6 GRMSSCUVELGNHC-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=C(O)C2=C(OCO2)C=C1 InChI=1S/C16H10O6/c17-8-1-2-10-13(5-8)20-6-11(14(10)18)9-3-4-12-16(15(9)19)22-7-21-12/h1-6,17,19H,7H2 7-hydroxy-3-(4-hydroxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one 298.25 5317777 BXGC0005782 8-Hydroxydaidzein C15H10O5 BMZFZTMWBCFKSS-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H 7,8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one 270.24 5466139 50209568 CHEMBL242739 BXGC0005783 3-Hydroxy-2,9-dimethoxypterocarpan C17H16O5 YVBGQNQUTOVRER-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=CC(O)=C(OC)C=C3C1O2 InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-14-7-13(18)16(20-2)6-11(14)17(12)22-15(10)5-9/h3-7,12,17-18H,8H2,1-2H3 4,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,11(16),12,14-hexaen-5-ol 300.31 12218868 BXGC0005784 3-(8,11,14-Pentadecatrienyl)phenol C21H30O JOLVYUIAMRUBRK-AOSYACOCSA-N OC1=CC=CC(CCCCCCC\C=C\C\C=C\CC=C)=C1 InChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4+,8-7+ 3-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]phenol 298.46 5356112 BXGC0005785 Palmidin C C30H22O7 VUUFXTUVVIEIMH-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC(C)=C2)C(=O)C2=C1C=C(O)C=C2O InChI=1S/C30H22O7/c1-12-6-16-23(15-4-3-5-19(32)25(15)29(36)26(16)20(33)8-12)24-17-7-13(2)9-21(34)27(17)30(37)28-18(24)10-14(31)11-22(28)35/h3-11,23-24,31-35H,1-2H3 10-(4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl)-1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracen-9-one 494.49 5320386 BXGC0005786 Lotaustralin C11H19NO6 WEWBWVMTOYUPHH-UHFFFAOYSA-N CCC(C)(OC1OC(CO)C(O)C(O)C1O)C#N InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3 2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile 261.27 4626626 BXGC0005787 4-Isothiocyanato-1-butene C5H7NS SKIHGKNFJKJXPX-UHFFFAOYSA-N C=CCCN=C=S InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 4-isothiocyanatobut-1-ene 113.18 76922 50104735 CHEMBL3593942 BXGC0005788 Cinnamic acid C9H8O2 WBYWAXJHAXSJNI-SREVYHEPSA-N OC(=O)\C=C/C1=CC=CC=C1 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6- (2Z)-3-phenylprop-2-enoic acid 148.16 5372954 BXGC0005789 beta-O-Methylynephrine C10H15NO2 LVZUJPSBCGHXGZ-UHFFFAOYSA-N CNCC(OC)C1=CC=C(O)C=C1 InChI=1S/C10H15NO2/c1-11-7-10(13-2)8-3-5-9(12)6-4-8/h3-6,10-12H,7H2,1-2H3 4-[1-methoxy-2-(methylamino)ethyl]phenol 181.23 46856263 BXGC0005790 3-Phenyl-2-propenenitrile C9H7N ZWKNLRXFUTWSOY-DAXSKMNVSA-N N#C\C=C/C1=CC=CC=C1 InChI=1S/C9H7N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H/b7-4- (2Z)-3-phenylprop-2-enenitrile 129.16 1711919 BXGC0005791 Acetovanillone C9H10O3 DFYRUELUNQRZTB-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C(C)=O InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 1-(4-hydroxy-3-methoxyphenyl)ethan-1-one 166.17 2214 I75 CHEMBL346919 BXGC0005792 (3beta,4alpha,5alpha,23E)-4-Methylergosta-7,23-dien-3-ol C29H48O CTWRZEHGRSDRPG-UFWORHAWSA-N CC(C)C(\C)=C\CC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8,10,18,20-21,23-27,30H,9,11-17H2,1-7H3/b19-8+ 14-[(4E)-5,6-dimethylhept-4-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 131751497 BXGC0005793 Baicalein C15H10O5 FXNFHKRTJBSTCS-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC=CC=C1 InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one 270.24 5281605 3WL 50009001 CHEMBL8260 BXGC0005794 Benzylamine C7H9N WGQKYBSKWIADBV-UHFFFAOYSA-N NCC1=CC=CC=C1 InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 phenylmethanamine 107.15 7504 DB02464 ABN 10999 CHEMBL522 BXGC0005795 3,4-Dihydroxybenzaldehyde C7H6O3 IBGBGRVKPALMCQ-UHFFFAOYSA-N OC1=CC=C(C=O)C=C1O InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H 3,4-dihydroxybenzaldehyde 138.12 8768 H6N 50192743 CHEMBL222021 BXGC0005796 Butanoic acid C4H8O2 FERIUCNNQQJTOY-UHFFFAOYSA-N CCCC(O)=O InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) butanoic acid 88.11 264 DB03568 BUA 26109 CHEMBL14227 BXGC0005797 3-Pentadecylphenol C21H36O PTFIPECGHSYQNR-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=CC(O)=CC=C1 InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3 3-pentadecylphenol 304.51 68146 50082305 CHEMBL34689 BXGC0005798 2'-Deoxyguanosine C10H13N5O4 YKBGVTZYEHREMT-UHFFFAOYSA-N NC1=NC2=C(N=CN2C2CC(O)C(CO)O2)C(=O)N1 InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18) 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one 267.24 135402018 BXGC0005799 alpha-Spinasterol C29H48O JZVFJDZBLUFKCA-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+ 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 5315190 BXGC0005800 Piperanine C17H21NO3 QHWOFMXDKFORMO-XVNBXDOJSA-N O=C(\C=C\CCC1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+ (2E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one 287.35 5320618 50415870 CHEMBL256218 BXGC0005801 Dehydrodiferulic dilactone C20H18O8 DNJFYRXUTBVKIJ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC(=O)C2C(OC(=O)C12)C1=CC(OC)=C(O)C=C1 InChI=1S/C20H18O8/c1-25-13-7-9(3-5-11(13)21)17-15-16(20(24)27-17)18(28-19(15)23)10-4-6-12(22)14(8-10)26-2/h3-8,15-18,21-22H,1-2H3 3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1,4-dione 386.35 3703882 BXGC0005802 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione C20H18O6 FFRFJIZJLZXEJX-YPCIICBESA-N COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+ (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 354.35 5469426 CHEMBL103410 BXGC0005803 Mammea B/AD cyclo D C21H24O5 QPGVMBKJECZCKK-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C3C=CC(C)(C)OC3=C(C(=O)C(C)C)C(O)=C12 InChI=1S/C21H24O5/c1-6-7-12-10-14(22)25-19-13-8-9-21(4,5)26-20(13)16(17(23)11(2)3)18(24)15(12)19/h8-11,24H,6-7H2,1-5H3 5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-propyl-2H,8H-pyrano[2,3-h]chromen-2-one 356.41 131751499 BXGC0005804 Mammea B/AC cyclo D C21H24O5 SMRSMFDNXPPPCA-UHFFFAOYSA-N CCCC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(CCC)C2=C1O InChI=1S/C21H24O5/c1-5-7-12-11-15(23)25-19-13-9-10-21(3,4)26-20(13)17(14(22)8-6-2)18(24)16(12)19/h9-11,24H,5-8H2,1-4H3 6-butanoyl-5-hydroxy-8,8-dimethyl-4-propyl-2H,8H-pyrano[2,3-f]chromen-2-one 356.41 70684457 CHEMBL2064612 BXGC0005805 Mammea C/AB cyclo D C24H30O5 YBYLFVYSBOCFRD-UHFFFAOYSA-N CCCCCC1=CC(=O)OC2=C3C=CC(C)(C)OC3=C(C(=O)C(C)CC)C(O)=C12 InChI=1S/C24H30O5/c1-6-8-9-10-15-13-17(25)28-22-16-11-12-24(4,5)29-23(16)19(21(27)18(15)22)20(26)14(3)7-2/h11-14,27H,6-10H2,1-5H3 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-pentyl-2H,8H-pyrano[2,3-h]chromen-2-one 398.49 131751500 BXGC0005806 Glycyrol C21H18O6 LWESBHWAOZORCQ-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(C3=C(O1)C=C(O)C=C3)C(=O)O2 InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3 5,14-dihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 366.36 5320083 CHEMBL132695 BXGC0005807 3-O-Methylglycyrol C22H20O6 ACDSUMGMZHXCRO-UHFFFAOYSA-N COC1=CC2=C(C3=C(C4=C(O3)C=C(O)C=C4)C(=O)O2)C(OC)=C1CC=C(C)C InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3 14-hydroxy-3,5-dimethoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 380.39 5319666 CHEMBL522369 BXGC0005808 Gravolenic acid C14H16O6 DABSIZUNYJTFDJ-ARJAWSKDSA-N CC(C)(O)C1CC2=C(O)C(O)=CC(\C=C/C(O)=O)=C2O1 InChI=1S/C14H16O6/c1-14(2,19)10-6-8-12(18)9(15)5-7(13(8)20-10)3-4-11(16)17/h3-5,10,15,18-19H,6H2,1-2H3,(H,16,17)/b4-3- (2Z)-3-[4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]prop-2-enoic acid 280.27 131751501 BXGC0005809 Chondrillasterol C29H48O JZVFJDZBLUFKCA-YWVVXJOTSA-N CC[C@H](C(C)C)\C=C\[C@@H](C)[C@H]1CCC2C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,25-,26?,27?,28+,29-/m1/s1 (2S,5S,7S,14R,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 16058483 BXGC0005810 Chondrillasterol 3-[glucosyl-(1->4)-glucoside] C41H68O11 TZCNBGOTFQYFAL-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(C)C InChI=1S/C41H68O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)49-38-36(48)34(46)37(31(20-43)51-38)52-39-35(47)33(45)32(44)30(19-42)50-39/h8-9,11,21-25,27-39,42-48H,7,10,12-20H2,1-6H3/b9-8+ 2-{[6-({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 736.97 131751502 BXGC0005811 Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] C47H78O16 GKJMLOMZBLJNRX-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C InChI=1S/C47H78O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)58-44-41(38(55)35(52)32(20-49)60-44)63-45-42(39(56)36(53)33(21-50)61-45)62-43-40(57)37(54)34(51)31(19-48)59-43/h8-9,11,22-26,28-45,48-57H,7,10,12 2-[(2-{[2-({14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 899.11 131751503 BXGC0005812 3-Methyltricosane C24H50 WCAGWYVPTZQWEN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(C)CC InChI=1S/C24H50/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(3)5-2/h24H,4-23H2,1-3H3 3-methyltricosane 338.65 528561 BXGC0005813 Ethyl butyrate C6H12O2 OBNCKNCVKJNDBV-UHFFFAOYSA-N CCCC(=O)OCC InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3 ethyl butanoate 116.16 7762 CHEMBL44800 BXGC0005814 Propanal C3H6O NBBJYMSMWIIQGU-UHFFFAOYSA-N CCC=O InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 propanal 58.08 527 CHEMBL275626 BXGC0005815 Methyl butyrate C5H10O2 UUIQMZJEGPQKFD-UHFFFAOYSA-N CCCC(=O)OC InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3 methyl butanoate 102.13 12180 CHEMBL15859 BXGC0005816 Orotidine C10H12N2O8 FKCRAVPPBFWEJD-UHFFFAOYSA-N OCC1OC(C(O)C1O)N1C(=O)N=C(O)C=C1C(O)=O InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19) 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid 288.21 12313774 BXGC0005817 N6-Acetyl-5S-hydroxy-L-lysine C8H16N2O4 FVTTTYGNCVTXEI-UHFFFAOYSA-N CC(=O)NCC(O)CCC(N)C(O)=O InChI=1S/C8H16N2O4/c1-5(11)10-4-6(12)2-3-7(9)8(13)14/h6-7,12H,2-4,9H2,1H3,(H,10,11)(H,13,14) 2-amino-6-acetamido-5-hydroxyhexanoic acid 204.22 87253536 BXGC0005818 Tricin 7-glucuronoside C23H22O13 HJWFFBNADKDQPV-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1 InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31) 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 506.41 74977751 BXGC0005819 Anacardic acid C22H32O3 KAOMOVYHGLSFHQ-UTOQUPLUSA-N CCC\C=C/C\C=C/CCCCCCCC1=C(C(O)=O)C(O)=CC=C1 InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h4-5,7-8,15,17-18,23H,2-3,6,9-14,16H2,1H3,(H,24,25)/b5-4-,8-7- 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzoic acid 344.49 11824131 CHEMBL451725 BXGC0005820 Ginkgoic acid C22H34O3 YXHVCZZLWZYHSA-BQYQJAHWSA-N CCCCCC\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1 InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7+ 2-hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid 346.5 5317600 50241272 CHEMBL277156 BXGC0005821 Carthamin C43H42O22 WLYGSPLCNKYESI-CAMZRRETSA-N OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(\C=C2/C(=O)C(C(=O)\C=C\C3=CC=C(O)C=C3)=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C2=O)C(=O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,5 (2E)-5,6-dihydroxy-4-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-({2,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}methylidene)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2 910.78 137185914 BXGC0005822 Ixocarpanolide C28H40O6 MLMDWCVFKUVZGH-UHFFFAOYSA-N CC1CC(OC(=O)C1C)C(C)(O)C1CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C InChI=1S/C28H40O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,14-18,20-23,31-32H,8-13H2,1-5H3 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,?.0?,1?.01?,1?]octadec-7-en-9-one 472.61 14605184 BXGC0005823 Tomenin C17H20O10 DHNNEMKGTXETQO-UHFFFAOYSA-N COC1=C(OC)C(OC2OC(CO)C(O)C(O)C2O)=C2C=CC(=O)OC2=C1 InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3 6,7-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 384.33 73981752 BXGC0005824 Glyceollin I C20H18O5 YIFYYPKWOQSCRI-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2(O)CO1 InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3 17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol 338.35 4475100 CHEMBL1774989 BXGC0005825 Isopentyl mercaptan C5H12S GIJGXNFNUUFEGH-UHFFFAOYSA-N CC(C)CCS InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 3-methylbutane-1-thiol 104.21 10925 BXGC0005826 Solanidine C27H43NO JVKYZPBMZPJNAJ-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12 InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3 (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracos-4-en-7-ol 397.64 522740 BXGC0005827 7Z-Mycosinyl acetate C15H12O4 XQVRVLVORPSYNU-NTUHNPAUSA-N CC#CC#C\C=C1\OC2(OC=CC2OC(C)=O)C=C1 InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+ (7E)-7-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]nona-2,8-dien-4-yl acetate 256.25 5458646 BXGC0005828 2',8-Dihydroxy-3',4',5',7-tetramethoxyflavan C19H22O7 XVWADHIDSZCAFC-UHFFFAOYSA-N COC1=C(O)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1 InChI=1S/C19H22O7/c1-22-13-8-6-10-5-7-12(26-17(10)16(13)21)11-9-14(23-2)18(24-3)19(25-4)15(11)20/h6,8-9,12,20-21H,5,7H2,1-4H3 2-(2-hydroxy-3,4,5-trimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol 362.37 75072284 BXGC0005829 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan C20H24O7 WULREJCBPYVGCY-UHFFFAOYSA-N COC1=C(OC)C2=C(CCC(O2)C2=CC(OC)=C(OC)C(OC)=C2O)C=C1 InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3 6-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,4-trimethoxyphenol 376.4 75072280 BXGC0005830 Homodolicholide C29H48O6 LRRBQWHWKJDDAW-REZTVBANSA-N C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+ 15-[(5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,?.012,1?]octadecan-8-one 492.69 13517130 BXGC0005831 2'-Deoxymugineic acid C12H20N2O7 CUZKLRTTYZOCSD-UHFFFAOYSA-N OC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21) 1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl}azetidine-2-carboxylic acid 304.3 4641377 BXGC0005832 Acetophenone C8H8O KWOLFJPFCHCOCG-UHFFFAOYSA-N CC(=O)C1=CC=CC=C1 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 1-phenylethan-1-one 120.15 7410 DB04619 AC0 50236986 CHEMBL274467 BXGC0005833 Rubrofusarin C15H12O5 FPNKCZKRICBAKG-UHFFFAOYSA-N COC1=CC(O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1 InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3 5,6-dihydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one 272.25 72537 CHEMBL475086 BXGC0005834 Norrubrofusarin C14H10O5 RVRLLYKHCMHGKV-UHFFFAOYSA-N CC1=CC(=O)C2=C(O)C3=C(O)C=C(O)C=C3C=C2O1 InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,15,17-18H,1H3 5,6,8-trihydroxy-2-methyl-4H-benzo[g]chromen-4-one 258.23 BXGC0005835 Cassiaside C20H20O9 SBVZTBIAKFTNIJ-UHFFFAOYSA-N CC1=CC(=O)C2=C(O1)C=C1C=CC=C(OC3OC(CO)C(O)C(O)C3O)C1=C2O InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3 5-hydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-benzo[g]chromen-4-one 404.37 78178402 BXGC0005836 Aegelinol C14H14O4 BGXFQDFSVDZUIW-UHFFFAOYSA-N CC1(C)OC2=C(CC1O)C=C1C=CC(=O)OC1=C2 InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3 12-hydroxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1(10),2,6,8-tetraen-5-one 246.26 600671 CHEMBL4129793 BXGC0005837 Aloe emodin w-acetate C17H12O6 FUECAILUKAJTBR-UHFFFAOYSA-N CC(=O)OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2=O InChI=1S/C17H12O6/c1-8(18)23-7-9-5-11-15(13(20)6-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-6,19-20H,7H2,1H3 (4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl acetate 312.27 10425624 150754 CHEMBL3104736 BXGC0005838 4-Hydroxy-3-methoxy-2,10-bisaboladien-9-one C16H26O3 OJBJKMUUDWTVQL-UHFFFAOYSA-N COC1CC(C=CC1(C)O)C(C)CC(=O)C=C(C)C InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,18)15(10-13)19-5/h6-8,12-13,15,18H,9-10H2,1-5H3 6-(4-hydroxy-5-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one 266.38 131751504 BXGC0005839 (15a,20R)-Dihydroxypregn-4-en-3-one C21H32O3 OVQSVMZESAVYPN-UHFFFAOYSA-N CC(O)C1CC(O)C2C3CCC4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C21H32O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,12,15-19,22,24H,4-9,11H2,1-3H3 12-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 332.48 77963611 BXGC0005840 2-Deoxy-D-ribitol C5H12O4 ZDAWZDFBPUUDAY-UHFFFAOYSA-N OCCC(O)C(O)CO InChI=1S/C5H12O4/c6-2-1-4(8)5(9)3-7/h4-9H,1-3H2 pentane-1,2,3,5-tetrol 136.15 249377 BXGC0005841 Liensinine C37H42N2O6 XCUCMLUTCAKSOZ-UHFFFAOYSA-N COC1=C(OC)C=C2C(CC3=CC(OC4=C(OC)C=C5CCN(C)C(CC6=CC=C(O)C=C6)C5=C4)=C(O)C=C3)N(C)CCC2=C1 InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3 4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol 610.74 11621414 BXGC0005842 3-(1,1-Dimethyl-2-propenyl)-7,8-dimethoxy-2H-1-benzopyran-2-one C16H18O4 YSFZHXKUZLVBRX-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C InChI=1S/C16H18O4/c1-6-16(2,3)11-9-10-7-8-12(18-4)14(19-5)13(10)20-15(11)17/h6-9H,1H2,2-5H3 7,8-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one 274.31 21678648 BXGC0005843 Divinyl sulfide C4H6S UIYCHXAGWOYNNA-UHFFFAOYSA-N C=CSC=C InChI=1S/C4H6S/c1-3-5-4-2/h3-4H,1-2H2 (ethenylsulfanyl)ethene 86.16 12321 BXGC0005844 Cholestanol C27H48O QYIXCDOBOSTCEI-QCYZZNICSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 (1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 388.67 6665 CHEMBL1289436 BXGC0005845 Cajanol C17H16O6 RYYWWFXWFMYKJM-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(COC2=C1)C1=C(OC)C=C(O)C=C1 InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3 5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 316.31 442670 BXGC0005846 Oroselone C14H10O3 FQCPXIJRWHRHIP-UHFFFAOYSA-N CC(=C)C1=CC2=C(O1)C=CC1=C2OC(=O)C=C1 InChI=1S/C14H10O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-7H,1H2,2H3 8-(prop-1-en-2-yl)-2H-furo[2,3-h]chromen-2-one 226.23 74477 CHEMBL1708543 BXGC0005847 (3xi,6xi)-Cyclo(alanylvalyl) C8H14N2O2 ORLDMMKUTCCBSM-UHFFFAOYSA-N CC(C)C1NC(=O)C(C)NC1=O InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11) 3-methyl-6-(propan-2-yl)piperazine-2,5-dione 170.21 139895 BXGC0005848 3-Hydroxymugineic acid C12H20N2O9 QPIOQLJXMZWNFJ-UHFFFAOYSA-N OC(CN1CC(O)C1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23) 1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylic acid 336.3 13751493 BXGC0005849 2'-Hydroxydihydrodaidzein C15H12O5 WBOWBLGZAXVREM-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2 3-(2,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one 272.25 440047 BXGC0005850 gamma-Sitosterol C29H50O KZJWDPNRJALLNS-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3 (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 414.71 86821 BXGC0005851 Angelicin C11H6O3 XDROKJSWHURZGO-UHFFFAOYSA-N [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H 2H-furo[2,3-h]chromen-2-one 186.17 10658 50331545 CHEMBL53569 BXGC0005852 Xanthoxyletin C15H14O4 JSJIIHRNDMLJGK-UHFFFAOYSA-N COC1=C2C=CC(=O)OC2=CC2=C1C=CC(C)(C)O2 InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3 5-methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one 258.27 66548 50428432 CHEMBL501358 BXGC0005853 Cinnatriacetin A C23H20O5 UGVOYXYFLWZKOM-MJLPGFBBSA-N OC(=O)CCC\C=C/CC#CC#CC#CCOC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C23H20O5/c24-21-16-13-20(14-17-21)15-18-23(27)28-19-11-9-7-5-3-1-2-4-6-8-10-12-22(25)26/h4,6,13-18,24H,2,8,10,12,19H2,(H,25,26)/b6-4-,18-15+ (5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid 376.4 9976815 BXGC0005854 beta-Sitostenone C29H48O RUVUHIUYGJBLGI-AXAJWWPKSA-N CC[C@H](CC[C@@H](C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24?,25?,26?,27?,28+,29-/m1/s1 (2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 412.69 60123241 BXGC0005855 Anigorufone C19H12O2 ACJJXELQAJQSLK-UHFFFAOYSA-N OC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1 InChI=1S/C19H12O2/c20-16-11-14-8-4-7-13-9-10-15(12-5-2-1-3-6-12)18(17(13)14)19(16)21/h1-11,20H 2-hydroxy-9-phenyl-1H-phenalen-1-one 272.3 636472 CHEMBL1163760 BXGC0005856 3,3'-Bisjuglone C20H10O6 YSWLZVWSHJYBPI-UHFFFAOYSA-N OC1=CC=CC2=C1C(=O)C(=CC2=O)C1=CC(=O)C2=C(C(O)=CC=C2)C1=O InChI=1S/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H 8-hydroxy-2-(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-1,4-dihydronaphthalene-1,4-dione 346.29 329584 BXGC0005857 Isoginkgetin C32H22O10 HUOOMAOYXQFIDQ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(OC)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3 8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one 566.51 5318569 CHEMBL1208903 BXGC0005858 Domoic acid C15H21NO6 VZFRNCSOCOPNDB-VOGDQUTBSA-N CC(\C=C/C=C(\C)C1CNC(C1CC(O)=O)C(O)=O)C(O)=O InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4+ 4-[(2E,4Z)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 311.33 54601877 BXGC0005859 Vignafuran C16H14O4 YCDZKMJZSGRQML-UHFFFAOYSA-N COC1=CC2=C(C=C(O2)C2=C(OC)C=C(O)C=C2)C=C1 InChI=1S/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3 3-methoxy-4-(6-methoxy-1-benzofuran-2-yl)phenol 270.28 441958 50213495 CHEMBL233767 BXGC0005860 Dextrin C18H32O16 FYGDTMLNYKFZSV-MRCIVHHJSA-N OC[C@H]1OC(O[C@H]2[C@H](O)[C@@H](O)C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1 (3R,4S,5S,6R)-2-{[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 504.44 62698 BXGC0005861 Falcarindiol C17H24O2 QWCNQXNAFCBLLV-UVTDQMKNSA-N CCCCCCC\C=C/C(O)C#CC#CC(O)C=C InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10- (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol 260.37 5317309 BXGC0005862 Withaperuvin G C28H38O8 FHBPSLRPQVOBMG-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4OC44CC5OC5C(=O)C4(C)C3CCC12C InChI=1S/C28H38O8/c1-13-10-18(35-22(30)14(13)2)25(5,31)28(33)9-8-26(32)16-11-19-27(36-19)12-17-20(34-17)21(29)24(27,4)15(16)6-7-23(26,28)3/h15-20,31-33H,6-12H2,1-5H3 16-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-13,16-dihydroxy-2,17-dimethyl-5,9-dioxahexacyclo[10.7.0.02,?.0?,?.0?,1?.013,1?]nonadecan-3-one 502.6 131751505 BXGC0005863 2-Phenylethyl acetate C10H12O2 MDHYEMXUFSJLGV-UHFFFAOYSA-N CC(=O)OCCC1=CC=CC=C1 InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 2-phenylethyl acetate 164.2 7654 CHEMBL3184025 BXGC0005864 2-Phenylethyl benzoate C15H14O2 OSORMYZMWHVFOZ-UHFFFAOYSA-N O=C(OCCC1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 2-phenylethyl benzoate 226.27 7194 CHEMBL2252208 BXGC0005865 L-Selenomethionine C5H11NO2Se RJFAYQIBOAGBLC-UHFFFAOYSA-N C[Se]CCC(N)C(O)=O InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) 2-amino-4-(methylselanyl)butanoic acid 196.11 15103 CHEMBL1474517 BXGC0005866 2-Heptanol C7H16O CETWDUZRCINIHU-UHFFFAOYSA-N CCCCCC(C)O InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3 heptan-2-ol 116.2 10976 CHEMBL449522 BXGC0005867 Serotonin C10H12N2O QZAYGJVTTNCVMB-UHFFFAOYSA-N NCCC1=CNC2=CC=C(O)C=C12 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 3-(2-aminoethyl)-1H-indol-5-ol 176.22 5202 DB08839 SRO 10755 CHEMBL39 BXGC0005868 Codeine N-oxide C18H21NO4 BDLSDHWCOJPHIE-UHFFFAOYSA-N COC1=C2OC3C(O)C=CC4C5CC(C=C1)=C2C34CCN5(C)=O InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3 14-hydroxy-10-methoxy-4-methyl-12-oxa-4?f?-azapentacyclo[9.6.1.01,13.0?,1?.0?,1?]octadeca-7(18),8,10,15-tetraen-4-one 315.36 19073920 BXGC0005869 Riboflavine C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-N CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione 376.36 493570 DB00140 RBF 50362895 CHEMBL1534 BXGC0005870 Codeine C18H21NO3 OROGSEYTTFOCAN-DNJOTXNNSA-N [H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 (1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.0?,1?.0?,1?]octadeca-7(18),8,10,15-tetraen-14-ol 299.36 5284371 DB00318 50019351 CHEMBL485 BXGC0005871 Dopamine C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N NCCC1=CC(O)=C(O)C=C1 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 4-(2-aminoethyl)benzene-1,2-diol 153.18 681 DB00988 LDP 55121 CHEMBL59 BXGC0005872 Levoglutamide C5H10N2O3 ZDXPYRJPNDTMRX-UHFFFAOYSA-N NC(CCC(O)=N)C(O)=O InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) (2S)-2-amino-4-carbamoylbutanoic acid 146.14 738 93009 BXGC0005873 Parakmerin A C19H20O3 FCFVMNGCSPIORZ-SNAWJCMRSA-N COC1=C(O)C=CC(=C1)C1OC2=C(C=C(\C=C\C)C=C2)C1C InChI=1S/C19H20O3/c1-4-5-13-6-9-17-15(10-13)12(2)19(22-17)14-7-8-16(20)18(11-14)21-3/h4-12,19-20H,1-3H3/b5-4+ 2-methoxy-4-{3-methyl-5-[(1E)-prop-1-en-1-yl]-2,3-dihydro-1-benzofuran-2-yl}phenol 296.36 14213226 BXGC0005874 Racemethionine C5H11NO2S FFEARJCKVFRZRR-UHFFFAOYSA-N CSCCC(N)C(O)=O InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) 2-amino-4-(methylsulfanyl)butanoic acid 149.21 876 86195 CHEMBL274119 BXGC0005875 Gyromitrin C4H8N2O IMAGWKUTFZRWSB-HYXAFXHYSA-N C\C=N/N(C)C=O InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3- N'-[(1Z)-ethylidene]-N-methylformohydrazide 100.12 5365327 BXGC0005876 Scopolin C16H18O9 SGTCGCCQZOUMJJ-UHFFFAOYSA-N COC1=CC2=C(OC(=O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3 6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 354.31 346340 BXGC0005877 Silicristin C25H22O10 BMLIIPOXVWESJG-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3 3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one 482.44 4481797 BXGC0005878 Juzirine C17H15NO3 XUCRLUHFLBPVRO-UHFFFAOYSA-N COC1=C(O)C=C2C(CC3=CC=C(O)C=C3)=NC=CC2=C1 InChI=1S/C17H15NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-7,9-10,19-20H,8H2,1H3 1-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol 281.31 3085285 BXGC0005879 Eugenol C10H12O2 RRAFCDWBNXTKKO-UHFFFAOYSA-N COC1=C(O)C=CC(CC=C)=C1 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 2-methoxy-4-(prop-2-en-1-yl)phenol 164.2 3314 DB09086 EOL 50164168 CHEMBL42710 BXGC0005880 2-Hydroxy-3-methoxybenzoic acid C8H8O4 AUZQQIPZESHNMG-UHFFFAOYSA-N COC1=CC=CC(C(O)=O)=C1O InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11) 2-hydroxy-3-methoxybenzoic acid 168.15 70140 CHEMBL450441 BXGC0005881 Urea CH4N2O XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(N)=O InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) urea 60.06 1176 DB03904 URE CHEMBL985 BXGC0005882 Crithmumdiol C17H26O2 LCHMNLCUPRABCV-CKNIOMRDSA-N CCCCCCC\C=C\C(O)C#C\C=C\C(O)C=C InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10-11,13-14,16-19H,2-3,5-9H2,1H3/b13-11+,14-10+ (4E,9E)-heptadeca-1,4,9-trien-6-yne-3,8-diol 262.39 131751506 BXGC0005883 2-Deoxy-L-ribono-1,4-lactone C5H8O4 YIXDEYPPAGPYDP-UHFFFAOYSA-N OCC1OC(=O)CC1O InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2 4-hydroxy-5-(hydroxymethyl)oxolan-2-one 132.11 4635870 BXGC0005884 Isopiperolein B C21H29NO3 HRMXETZEKQCWBC-UXBLZVDNSA-N O=C(CCCCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCC1 InChI=1S/C21H29NO3/c23-21(22-14-8-9-15-22)11-7-5-3-1-2-4-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+ (9E)-10-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)dec-9-en-1-one 343.46 16041826 CHEMBL1669575 BXGC0005885 Cyclosquamosin A C31H43N7O8 MRKIEHJOWYDIFL-UHFFFAOYSA-N CC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C1=O InChI=1S/C31H43N7O8/c1-18(2)26-31(46)38-13-7-10-22(38)29(44)32-15-24(40)34-21(17-39)28(43)35-20(14-19-8-4-3-5-9-19)27(42)33-16-25(41)37-12-6-11-23(37)30(45)36-26/h3-5,8-9,18,20-23,26,39H,6-7,10-17H2,1-2H3,(H,32,44)(H,33,42)(H,34,40)(H,35,43)(H,36,45) 15-benzyl-18-(hydroxymethyl)-3-(propan-2-yl)-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0?,1?]heptacosane-2,5,11,14,17,20,23-heptone 641.73 BXGC0005886 Cyclosquamosin B C39H65N9O10S KWUHGHLCSWZXRH-XQJMZRAESA-N [H][C@@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@]([H])(CCSC)N=C(O)[C@]([H])(CC(C)C)N=C(O)CN(C)C1=O)[C@]([H])(C)CC InChI=1S/C39H65N9O10S/c1-8-22(4)31-36(55)45-32(23(5)49)39(58)46(6)20-30(51)41-26(19-21(2)3)34(53)42-24(15-18-59-7)33(52)43-25(13-14-29(40)50)37(56)48-17-10-12-28(48)38(57)47-16-9-11-27(47)35(54)44-31/h21-28,31-32,49H,8-20H2,1-7H3,(H2,40,50)(H,41,51)(H,42, 3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-19-methyl-15-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.03,?]triaconta-10,13,16,22,25-pe 852.06 56671522 CHEMBL1791391 BXGC0005887 Cyclosquamosin D C41H56N8O11 ZHNAXZUOHRJIJT-UHFFFAOYSA-N CC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C InChI=1S/C41H56N8O11/c1-22(2)16-28-36(55)47-31(21-50)38(57)44-29(17-24-7-11-26(51)12-8-24)37(56)46-30(18-25-9-13-27(52)14-10-25)41(60)49-15-5-6-32(49)39(58)43-19-33(53)42-20-34(54)48-35(23(3)4)40(59)45-28/h7-14,22-23,28-32,35,50-52H,5-6,15-21H2,1-4H3,(H,4 15-(hydroxymethyl)-18,21-bis[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 836.94 BXGC0005888 Cyclosquamosin E C50H65N9O13 UJEMFVIJLNQIEH-UHFFFAOYSA-N CC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C InChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28 15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone 1000.12 BXGC0005889 Cyclosquamosin F C36H54N8O11 XLTMDOFLUKZVOQ-UHFFFAOYSA-N CC(C)CC1NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(NC1=O)C(C)O)C(C)O InChI=1S/C36H54N8O11/c1-17(2)14-24-32(51)42-29(21(6)46)35(54)43-28(20(5)45)34(53)41-25(15-22-9-11-23(47)12-10-22)31(50)37-16-27(48)38-19(4)36(55)44-13-7-8-26(44)33(52)39-18(3)30(49)40-24/h9-12,17-21,24-26,28-29,45-47H,7-8,13-16H2,1-6H3,(H,37,50)(H,38,48)( 9,12-bis(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-6-(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 774.87 BXGC0005890 Cyclosquamosin G C39H60N8O10S VUONXKFMSHMZHX-UHFFFAOYSA-N CCC(C)C1NC(=O)C(C)NC(=O)C(NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)CNC(=O)C(NC1=O)C(C)C)C(C)O InChI=1S/C39H60N8O10S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-58-7)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,5 12-(butan-2-yl)-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulfanyl)ethyl]-15-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 833.02 BXGC0005891 Curcumenol C15H22O2 ISFMXVMWEWLJGJ-UHFFFAOYSA-N CC1CCC2C(C)=CC3(O)OC12CC3=C(C)C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 2,6-dimethyl-9-(propan-2-ylidene)-11-oxatricyclo[6.2.1.01,?]undec-6-en-8-ol 234.33 387977 CHEMBL2007486 BXGC0005892 2-(3-Methylbutyl)-1H-pyrrolo[2,3-b]pyridine C12H16N2 XBGGOCFKYZBURE-UHFFFAOYSA-N CC(C)CCC1=CC2=C(N1)N=CC=C2 InChI=1S/C12H16N2/c1-9(2)5-6-11-8-10-4-3-7-13-12(10)14-11/h3-4,7-9H,5-6H2,1-2H3,(H,13,14) 2-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine 188.27 55272645 BXGC0005893 3-Phenyl-1-propanol C9H12O VAJVDSVGBWFCLW-UHFFFAOYSA-N OCCCC1=CC=CC=C1 InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2 3-phenylpropan-1-ol 136.19 31234 CHEMBL1606391 BXGC0005894 Azelaic acid C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-N OC(=O)CCCCCCCC(O)=O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) nonanedioic acid 188.22 2266 DB00548 AZ1 CHEMBL1238 BXGC0005895 (R)-Pantothenic acid 4'-O-b-D-glucoside C15H27NO10 GMURXYJSTRMISD-UHFFFAOYSA-N CC(C)(COC1OC(CO)C(O)C(O)C1O)C(O)C(=O)NCCC(O)=O InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19) 3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid 381.38 14132229 BXGC0005896 Ethyl benzoate C9H10O2 MTZQAGJQAFMTAQ-UHFFFAOYSA-N CCOC(=O)C1=CC=CC=C1 InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 ethyl benzoate 150.17 7165 50304448 CHEMBL510714 BXGC0005897 Methyl benzoate C8H8O2 QPJVMBTYPHYUOC-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1 InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 methyl benzoate 136.15 7150 CHEMBL16435 BXGC0005898 2,3-Dihydroxybenzoic acid C7H6O4 GLDQAMYCGOIJDV-UHFFFAOYSA-N OC(=O)C1=C(O)C(O)=CC=C1 InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) 2,3-dihydroxybenzoic acid 154.12 19 DB01672 DBH 92456 CHEMBL1432 BXGC0005899 4-Ethoxybenzaldehyde C9H10O2 JRHHJNMASOIRDS-UHFFFAOYSA-N CCOC1=CC=C(C=O)C=C1 InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3 4-ethoxybenzaldehyde 150.17 24834 BXGC0005900 Asacoumarin A C24H30O5 NFXNEAJDYTXPLG-FPMGOWAVSA-N CC(C)=CCC(O)C(\C)=C/C(O)C\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H30O5/c1-16(2)5-9-22(26)18(4)14-20(25)13-17(3)11-12-28-21-8-6-19-7-10-24(27)29-23(19)15-21/h5-8,10-11,14-15,20,22,25-26H,9,12-13H2,1-4H3/b17-11+,18-14- 7-{[(2E,6Z)-5,8-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}-2H-chromen-2-one 398.49 131751507 BXGC0005901 Procyanidin B2 C30H26O12 XFZJEEAOWLFHDH-NFJBMHMQSA-N [H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC(O)=C(O)C=C1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.53 122738 CHEMBL38714 BXGC0005902 Procyanidin B3 C30H26O12 XFZJEEAOWLFHDH-AVFWISQGSA-N [H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@@H](O)C2)C1=CC(O)=C(O)C=C1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.53 146798 50447858 CHEMBL501490 BXGC0005903 Procyanidin B4 C30H26O12 XFZJEEAOWLFHDH-VUGKQVTMSA-N [H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC(O)=C(O)C=C1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.53 147299 CHEMBL447373 BXGC0005904 Isochavibetol C10H12O2 LHJZSWVADJCBNI-ARJAWSKDSA-N COC1=C(O)C=C(\C=C/C)C=C1 InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3- 2-methoxy-5-[(1Z)-prop-1-en-1-yl]phenol 164.2 1781945 BXGC0005905 Physapubenolide C30H40O8 OPYWYTLAPWWTKW-UHFFFAOYSA-N CC(C1CC(OC(C)=O)C2(O)C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C)C1CC(C)=C(C)C(=O)O1 InChI=1S/C30H40O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,16,18-21,23-25,33,35H,9-13H2,1-6H3 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-4-en-13-yl acetate 528.63 435365 BXGC0005906 Ethyl acrylate C5H8O2 JIGUQPWFLRLWPJ-UHFFFAOYSA-N CCOC(=O)C=C InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h3H,1,4H2,2H3 ethyl prop-2-enoate 100.12 8821 CHEMBL52084 BXGC0005907 7-Hydroxy-2-methylisoflavone C16H12O3 BBCDTCKKROIGAB-UHFFFAOYSA-N CC1=C(C(=O)C2=C(O1)C=C(O)C=C2)C1=CC=CC=C1 InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3 7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one 252.26 5380976 CHEMBL489340 BXGC0005908 7-Methoxy-2-methylisoflavone C17H14O3 XRGWZIGGCNSFRY-UHFFFAOYSA-N COC1=CC2=C(C=C1)C(=O)C(=C(C)O2)C1=CC=CC=C1 InChI=1S/C17H14O3/c1-11-16(12-6-4-3-5-7-12)17(18)14-9-8-13(19-2)10-15(14)20-11/h3-10H,1-2H3 7-methoxy-2-methyl-3-phenyl-4H-chromen-4-one 266.29 354368 CHEMBL1322285 BXGC0005909 Cohumulone C20H28O5 NATDBUGMTLKKCF-UHFFFAOYSA-N CC(C)C(=O)C1=C(O)C(O)(CC=C(C)C)C(O)=C(CC=C(C)C)C1=O InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,23-25H,8,10H2,1-6H3 3,4,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-6-(2-methylpropanoyl)cyclohexa-2,5-dien-1-one 348.43 BXGC0005910 Isogenistein 7-glucoside C21H20O10 VEEIDCZENCXYKD-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=CC=C2O)C(O)C(O)C1O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-9-5-13(24)16-14(6-9)29-8-11(17(16)25)10-3-1-2-4-12(10)23/h1-6,8,15,18-24,26-28H,7H2 5-hydroxy-3-(2-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 432.38 131751508 BXGC0005911 Cyclokievitone C20H18O6 AWLFGFDTGPLHKG-UHFFFAOYSA-N CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one 354.35 156777 CHEMBL4084828 BXGC0005912 6-Deoxocastasterone C28H50O4 VXBLCLVRWCLEOX-BFYSZXNBSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 (1S,2S,4R,5S,7S,10R,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-4,5-diol 450.69 13870433 BXGC0005913 Mulberrofuran S C34H24O9 MINVTMPFZNRNNP-UHFFFAOYSA-N CC12OC3=C(C=CC(O)=C3)C(C1O)C1=C(OC3=C(C(O)=CC(=C3)C3=CC4=C(O3)C=C(O)C=C4)C1=C2)C1=C(O)C=C(O)C=C1 InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3 3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.0?,1?.01?,2?]henicosa-2,5(10),6,8,11,15(20),16,18-octaene-9,17,21-triol 576.55 72549441 BXGC0005914 Demethylvestitol C15H14O4 CJZBXHPHEBCWLV-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2 4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,3-diol 258.27 585939 BXGC0005915 Formononetin C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one 268.27 5280378 50021398 CHEMBL242341 BXGC0005916 Formononetin 7-glucoside C22H22O9 MGJLSBDCWOSMHL-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C1=O InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3 3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 430.4 3733033 BXGC0005917 Genistin C21H20O10 ZCOLJUOHXJRHDI-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2 5-hydroxy-3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 432.38 5284639 CHEMBL1364260 BXGC0005918 4',5-Dihydroxy-3',7-dimethoxyisoflavone C17H14O6 NMQZMHHAWZDJOJ-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC(OC)=C(O)C=C1 InChI=1S/C17H14O6/c1-21-10-6-13(19)16-15(7-10)23-8-11(17(16)20)9-3-4-12(18)14(5-9)22-2/h3-8,18-19H,1-2H3 5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one 314.29 13845970 CHEMBL4173249 BXGC0005919 Biochanin A C16H12O5 WUADCCWRTIWANL-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one 284.27 5280373 QSO 9461 CHEMBL131921 BXGC0005920 Biochanin A 7-glucoside C22H22O10 LFEUICHQZGNOHD-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2C1=O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 5-hydroxy-3-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 446.4 5358913 CHEMBL1405026 BXGC0005921 Daidzin C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 416.38 107971 DB02115 DZN 50409029 CHEMBL486422 BXGC0005922 Daidzein 4',7-diglucoside C27H30O14 VWEWSCDQMVNOJP-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2=COC3=C(C=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C2=O)C(O)C(O)C1O InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2 7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 578.52 131751509 BXGC0005923 Wairol C17H12O6 GYNHMEBOILXPQT-UHFFFAOYSA-N COC1=CC(OC)=C2C(OC3=C2C(=O)OC2=C3C=CC(O)=C2)=C1 InChI=1S/C17H12O6/c1-20-9-6-12(21-2)14-13(7-9)22-16-10-4-3-8(18)5-11(10)23-17(19)15(14)16/h3-7,18H,1-2H3 5-hydroxy-12,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one 312.27 5488650 BXGC0005924 Isoformononetin C16H12O4 LNIQZRIHAMVRJA-UHFFFAOYSA-N COC1=CC=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1 InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3 3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 268.26 3764 HMO CHEMBL453280 BXGC0005925 Methyl (Z)-5-(5-methyl-2-thienyl)-2-penten-4-ynoate C11H10O2S OZOCRDZZSOSJCJ-GQCTYLIASA-N COC(=O)\C=C\C#CC1=CC=C(C)S1 InChI=1S/C11H10O2S/c1-9-7-8-10(14-9)5-3-4-6-11(12)13-2/h4,6-8H,1-2H3/b6-4+ methyl (2E)-5-(5-methylthiophen-2-yl)pent-2-en-4-ynoate 206.26 101415119 BXGC0005926 2',7-Dihydroxy-4',6-dimethoxyisoflavan C17H18O5 MEHJSEWFUDZGDI-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1COC2=CC(O)=C(OC)C=C2C1 InChI=1S/C17H18O5/c1-20-12-3-4-13(14(18)7-12)11-5-10-6-17(21-2)15(19)8-16(10)22-9-11/h3-4,6-8,11,18-19H,5,9H2,1-2H3 3-(2-hydroxy-4-methoxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol 302.32 129684544 BXGC0005927 4-O-Caffeoylshikimic acid C16H16O8 VTURJKQJEXSKNY-RQOWECAXSA-N OC1CC(=CC(O)C1OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2- 4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,5-dihydroxycyclohex-1-ene-1-carboxylic acid 336.29 131751510 BXGC0005928 gamma-Tocopheryl quinone C28H48O3 XEXGHDCZBILZDD-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=CC(=O)C(C)=C(C)C1=O InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-19-26(29)23(5)24(6)27(25)30/h19-22,31H,8-18H2,1-7H3 5-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione 432.68 10320624 BXGC0005929 Dattelic acid C16H16O8 QMPHZIPNNJOWQI-DUXPYHPUSA-N OC1C=C(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O)C(O)=O InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+ 5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylic acid 336.29 6124136 BXGC0005930 Panaxydol C17H24O2 GVLDSGIQZAFIAN-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#CC(O)C=C InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-ol 260.37 5283280 BXGC0005931 3-Hydroxy-4,9-dimethoxypterocarpan C17H16O5 IPDALSAPRYQWGQ-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3OC)C1O2 InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-16-11(15(12)22-14(10)7-9)5-6-13(18)17(16)20-2/h3-7,12,15,18H,8H2,1-2H3 6,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol 300.31 14077265 BXGC0005932 3,4,9-Trihydroxypterocarpan C15H12O5 CLHTZHIBHTWFEM-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3O)C1O2 InChI=1S/C15H12O5/c16-7-1-2-8-10-6-19-15-9(3-4-11(17)13(15)18)14(10)20-12(8)5-7/h1-5,10,14,16-18H,6H2 8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6,14-triol 272.25 44257457 BXGC0005933 Erythrabyssin II C25H28O4 LDKAMVCGTURXMH-UHFFFAOYSA-N CC(C)=CCC1=CC2=C(OCC3C2OC2=C3C=CC(O)=C2CC=C(C)C)C=C1O InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3 4,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol 392.49 5086400 BXGC0005934 Phenylacetaldehyde C8H8O DTUQWGWMVIHBKE-UHFFFAOYSA-N O=CCC1=CC=CC=C1 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 2-phenylacetaldehyde 120.15 998 DB02178 HY1 CHEMBL1233464 BXGC0005935 3,4',7-Trihydroxyflavone C15H10O5 OBWHQJYOOCRPST-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H 3,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 270.24 5281611 26657 CHEMBL242383 BXGC0005936 Dotriacontane C32H66 QHMGJGNTMQDRQA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 dotriacontane 450.87 11008 BXGC0005937 1-Propylamine C3H9N WGYKZJWCGVVSQN-UHFFFAOYSA-N CCCN InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 propan-1-amine 59.11 7852 3CN CHEMBL14409 BXGC0005938 (E,E)-1-Chloro-3,11-tridecadiene-5,7,9-triyn-2-ol C13H11ClO BWFFGWCCMCLGBQ-JSQGHLFOSA-N C\C=C/C#CC#CC#C\C=C\C(O)CCl InChI=1S/C13H11ClO/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13,15H,12H2,1H3/b3-2-,11-10+ (3E,11Z)-1-chlorotrideca-3,11-dien-5,7,9-triyn-2-ol 218.68 131751511 BXGC0005939 Methylnissolin C17H16O5 UOVGCLXUTLXAEC-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C1COC3=C(C=CC(O)=C3)C1O2 InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3 14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-ol 300.31 5319733 BXGC0005940 Trifolian C17H14O7 PCVFSIAOIHIYNK-UHFFFAOYSA-N COC1=C(O)C2=C(OCC3C2OC2=CC4=C(OCO4)C=C32)C=C1O InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3 15-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,1?.0?,?.013,1?]icosa-2,4(8),9,13(18),14,16-hexaene-14,16-diol 330.29 44257476 BXGC0005941 4',7-Dihydroxy-2'-methoxy-3'-prenylisoflavan C21H24O4 ZEJRFMCOSHZBRD-UHFFFAOYSA-N COC1=C(C=CC(O)=C1CC=C(C)C)C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C21H24O4/c1-13(2)4-7-18-19(23)9-8-17(21(18)24-3)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3 3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-7-ol 340.41 44257507 BXGC0005942 3,4-Dihydroxy-9-methoxypterocarpan C16H14O5 YRFDJOAWSXSLMG-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3O)C1O2 InChI=1S/C16H14O5/c1-19-8-2-3-9-11-7-20-16-10(4-5-12(17)14(16)18)15(11)21-13(9)6-8/h2-6,11,15,17-18H,7H2,1H3 14-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,6-diol 286.28 11536537 CHEMBL450694 BXGC0005943 Lathycarpin C18H16O7 OPUNZSMLSXSMJN-UHFFFAOYSA-N COC1=C(OC)C=C2C3OC4=CC5=C(OCO5)C=C4C3(O)COC2=C1 InChI=1S/C18H16O7/c1-20-13-3-9-11(5-14(13)21-2)22-7-18(19)10-4-15-16(24-8-23-15)6-12(10)25-17(9)18/h3-6,17,19H,7-8H2,1-2H3 15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,1?.0?,?.013,1?]icosa-2,4(8),9,13,15,17-hexaen-1-ol 344.32 44257491 BXGC0005944 3-Methyl-2-oxobutanoic acid C5H8O3 QHKABHOOEWYVLI-UHFFFAOYSA-N CC(C)C(=O)C(O)=O InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) 3-methyl-2-oxobutanoic acid 116.12 49 DB04074 KIV CHEMBL146554 BXGC0005945 2'-Hydroxygenistein C15H10O6 GSSOWCUOWLMMRJ-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 286.24 5282074 50142192 CHEMBL6665 BXGC0005946 8-Hydroxygenistein C15H10O6 ZKZCRGBCWBCSNJ-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=COC2=C(O)C(O)=CC(O)=C2C1=O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-15-12(13(9)19)10(17)5-11(18)14(15)20/h1-6,16-18,20H 5,7,8-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one 286.24 5492944 BXGC0005947 1,6-Dihydroxy-3-methoxy-2-prenylxanthone C19H18O5 QKSNMZWDGXOPMT-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O2)C=C(O)C=C1 InChI=1S/C19H18O5/c1-10(2)4-6-12-14(23-3)9-16-17(18(12)21)19(22)13-7-5-11(20)8-15(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3 1,6-dihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 326.34 14162675 BXGC0005948 6-Hydroxy-9,9-dimethyl-5-(3-methyl-1-oxobutyl)-1-propyl-3H,9H-[1,2]-dioxolo[3',4':4,5]furo[2,3-f][1]benzopyran-3-one C22H26O7 HXNFGNDKYRUBRV-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3C4OOC(C)(C)C4OC3=C12 InChI=1S/C22H26O7/c1-6-7-11-9-13(24)26-18-14(11)19-16(17(25)15(18)12(23)8-10(2)3)20-21(27-19)22(4,5)29-28-20/h9-10,20-21,25H,6-8H2,1-5H3 9-hydroxy-14,14-dimethyl-8-(3-methylbutanoyl)-3-propyl-6,12,13,16-tetraoxatetracyclo[8.6.0.02,?.011,1?]hexadeca-1,3,7,9-tetraen-5-one 402.44 131751512 BXGC0005949 Kuwanol D C25H28O5 ARIUOJMONLRTJR-NNVJOTTFSA-N CC(C)=CCC\C(C)=C\CC1=CC(\C=C\C(=O)C2=C(O)C=C(O)C=C2)=C(O)C=C1O InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-8-18-13-19(24(29)15-23(18)28)9-12-22(27)21-11-10-20(26)14-25(21)30/h5,7,9-15,26,28-30H,4,6,8H2,1-3H3/b12-9+,17-7+ (2E)-1-(2,4-dihydroxyphenyl)-3-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}prop-2-en-1-one 408.49 14539881 BXGC0005950 Rolliacocin C35H64O7 RWCQAHGQURURKQ-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCC(O)CCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-16-21-31(38)33-23-24-34(42-33)32(39)22-17-20-29(36)18-14-12-13-15-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 5-methyl-3-{2,9,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 596.88 85083560 BXGC0005951 Parvisoflavone A C20H16O6 FNSFANUGPIQSTR-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(O)C=C(O)C=C1 InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one 352.34 11710066 CHEMBL469631 BXGC0005952 Cajaisoflavone C26H26O7 ZCGBVHBPKBFGFW-UHFFFAOYSA-N COC1=C(C(O)=C(CC=C(C)C)C(O)=C1)C1=COC2=C(C(O)=C3C=CC(C)(C)OC3=C2)C1=O InChI=1S/C26H26O7/c1-13(2)6-7-14-17(27)10-19(31-5)21(23(14)28)16-12-32-20-11-18-15(8-9-26(3,4)33-18)24(29)22(20)25(16)30/h6,8-12,27-29H,7H2,1-5H3 3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one 450.48 44257320 BXGC0005953 Artobiloxanthone C25H22O7 ZIYAGIMFLYOZDS-UHFFFAOYSA-N CC(=C)C1CC2=C(OC3=C(C(O)=CC4=C3C=CC(C)(C)O4)C2=O)C2=C1C(O)=C(O)C=C2O InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26-28,30H,1,7H2,2-4H3 11,18,19,21-tetrahydroxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.03,12.0?,?.01?,22]docosa-1(14),3(12),4(9),5,10,17(22),18,20-octaen-13-one 434.44 10071572 BXGC0005954 Isosalicin C13H18O7 VBSPBYNZPRRGSB-UHFFFAOYSA-N OCC1OC(OCC2=CC=CC=C2O)C(O)C(O)C1O InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-3-1-2-4-8(7)15/h1-4,9-18H,5-6H2 2-(hydroxymethyl)-6-[(2-hydroxyphenyl)methoxy]oxane-3,4,5-triol 286.28 12304407 BXGC0005955 Isosativan C17H18O4 FWAWTPASGRNXTO-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1COC2=C(C1)C=CC(OC)=C2 InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3 5-methoxy-2-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)phenol 286.32 591624 BXGC0005956 Cristacarpin C21H22O5 ZHPYEBFYLDGZKF-UHFFFAOYSA-N COC1=C(CC=C(C)C)C2=C(C=C1)C1(O)COC3=C(C=CC(O)=C3)C1O2 InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3 14-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10-diol 354.4 3559400 BXGC0005957 Glyceollidin I C20H20O5 NLHMQOCIFRDSNU-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C2OC2=C1C=CC(O)=C2 InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3 6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol 340.37 44257483 BXGC0005958 Sojagol C20H16O5 GSAVLDZAGYKJSO-UHFFFAOYSA-N CC1(C)CCC2=C(O1)C=CC1=C2OC2=C1C(=O)OC1=C2C=CC(O)=C1 InChI=1S/C20H16O5/c1-20(2)8-7-12-14(25-20)6-5-13-16-18(24-17(12)13)11-4-3-10(21)9-15(11)23-19(16)22/h3-6,9,21H,7-8H2,1-2H3 7-hydroxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.0?,1?.01?,1?]henicosa-1(13),2(11),5(10),6,8,14(19),20-heptaen-3-one 336.34 5281809 BXGC0005959 Adenine C20H20N20 ZSIFYVSPMACPJY-UHFFFAOYSA-N NC1=C2N=CN=C2N=CN1.NC1=NC=NC2=C1NC=N2.NC1=NC=NC2=C1N=CN2.NC1=C2N=CN=C2NC=N1 InChI=1S/4C5H5N5/c4*6-4-3-5(9-1-7-3)10-2-8-4/h4*1-2H,(H3,6,7,8,9,10) 7H-purin-6-amine 540.51 BXGC0005960 2-(3,7-Dimethyl-2,6-octadienyl)-4-hydroxy-6-methoxyacetophenone C19H26O3 JUCDMGAOGQOSAG-NTEUORMPSA-N COC1=C(C(C)=O)C(C\C=C(/C)CCC=C(C)C)=CC(O)=C1 InChI=1S/C19H26O3/c1-13(2)7-6-8-14(3)9-10-16-11-17(21)12-18(22-5)19(16)15(4)20/h7,9,11-12,21H,6,8,10H2,1-5H3/b14-9+ 1-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxy-6-methoxyphenyl}ethan-1-one 302.41 14236605 BXGC0005961 Isopropylbenzene C9H12 RWGFKTVRMDUZSP-UHFFFAOYSA-N CC(C)C1=CC=CC=C1 InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 propan-2-ylbenzene 120.19 7406 CHEMBL1398949 BXGC0005962 Dulxanthone E C22H22O7 DLIXREHRECIYQJ-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC InChI=1S/C22H22O7/c1-22(2)10-9-12-16(25-4)14-15(23)11-7-8-13(24-3)19(26-5)17(11)28-20(14)21(27-6)18(12)29-22/h7-10H,1-6H3 5,9,10,12-tetramethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one 398.41 11795135 CHEMBL2437087 BXGC0005963 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate C21H40O4 AQZFORIMCWMRNP-FYWRMAATSA-N CCCCCCCCCCC(=O)OCC(O)COC\C=C\CCCC InChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-14-16-21(23)25-19-20(22)18-24-17-15-13-8-6-4-2/h13,15,20,22H,3-12,14,16-19H2,1-2H3/b15-13+ 3-[(2E)-hept-2-en-1-yloxy]-2-hydroxypropyl undecanoate 356.54 101942511 BXGC0005964 Cyclosquamosin C C39H65N9O11S FIFLPXKROTYZFP-XQJMZRAESA-N [H][C@@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(CCC(O)=N)N=C(O)[C@]([H])(CCSOC)N=C(O)[C@]([H])(CC(C)C)N=C(O)CN(C)C1=O)[C@]([H])(C)CC InChI=1S/C39H65N9O11S/c1-8-22(4)31-36(55)45-32(23(5)49)39(58)46(6)20-30(51)41-26(19-21(2)3)34(53)42-24(15-18-60-59-7)33(52)43-25(13-14-29(40)50)37(56)48-17-10-12-28(48)38(57)47-16-9-11-27(47)35(54)44-31/h21-28,31-32,49H,8-20H2,1-7H3,(H2,40,50)(H,41,51)(H, 3-[(3S,9S,12S,15S,21S,24S,27S)-24-[(2R)-butan-2-yl]-11,14,17,23,26-pentahydroxy-21-[(1S)-1-hydroxyethyl]-12-[2-(methoxysulfanyl)ethyl]-19-methyl-15-(2-methylpropyl)-2,8,20-trioxo-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.03,?]triaconta-10,13,16,22,25-p 868.06 56671523 CHEMBL1791392 BXGC0005965 6-(2-Carboxyethyl)-7-hydroxy-2,2-dimethyl-4-chromanone glucoside C20H26O10 DSNULGSRJZPYOC-UHFFFAOYSA-N CC1(C)CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C(CCC(O)=O)=C2 InChI=1S/C20H26O10/c1-20(2)7-11(22)10-5-9(3-4-15(23)24)12(6-13(10)30-20)28-19-18(27)17(26)16(25)14(8-21)29-19/h5-6,14,16-19,21,25-27H,3-4,7-8H2,1-2H3,(H,23,24) 3-(2,2-dimethyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-6-yl)propanoic acid 426.41 85190792 BXGC0005966 Sabadelin C35H62O3 LMDZVARATIVDAM-ATJXCDBQSA-N CCCCCCCCCCCCCCC1OC1CC\C=C/CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20- 5-methyl-3-[(11Z)-14-(3-tetradecyloxiran-2-yl)tetradec-11-en-1-yl]-2,5-dihydrofuran-2-one 530.87 131751513 BXGC0005967 Bikojic acid C12H10O8 SBAWSKBDCSMRPE-UHFFFAOYSA-N OCC1=CC(=O)C(O)=C(O1)C1=C(O)C(=O)C=C(CO)O1 InChI=1S/C12H10O8/c13-3-5-1-7(15)9(17)11(19-5)12-10(18)8(16)2-6(4-14)20-12/h1-2,13-14,17-18H,3-4H2 3-hydroxy-2-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-6-(hydroxymethyl)-4H-pyran-4-one 282.2 89014314 BXGC0005968 Sagecoumarin C27H20O12 FGLLLJUSIHHQKZ-ZZXKWVIFSA-N OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(OC2=CC3=C(OC2=O)C=C(O)C(O)=C3)C=C1 InChI=1S/C27H20O12/c28-16-4-1-14(8-17(16)29)9-23(26(34)35)38-25(33)6-3-13-2-5-21(20(32)7-13)37-24-11-15-10-18(30)19(31)12-22(15)39-27(24)36/h1-8,10-12,23,28-32H,9H2,(H,34,35)/b6-3+ 2-{[(2E)-3-{4-[(6,7-dihydroxy-2-oxo-2H-chromen-3-yl)oxy]-3-hydroxyphenyl}prop-2-enoyl]oxy}-3-(3,4-dihydroxyphenyl)propanoic acid 536.44 15491283 BXGC0005969 Pitheduloside I C30H48O5 CFKXWTNHIJAFNL-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CC1O)C(O)=O InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35) 3,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 488.7 12305892 BXGC0005970 Palmidin B C30H22O7 AGYHUJLPTURBHW-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C30H22O7/c1-13-8-17-23(15-4-2-6-19(32)25(15)29(36)27(17)21(34)9-13)24-16-5-3-7-20(33)26(16)30(37)28-18(24)10-14(12-31)11-22(28)35/h2-11,23-24,31-35H,12H2,1H3 10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-1,8-dihydroxy-3-methyl-9,10-dihydroanthracen-9-one 494.49 5320385 BXGC0005971 Palmidin A C30H22O8 DJTVMANCSQLMCX-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C30H22O8/c1-12-5-16-24(18-9-14(32)10-22(36)28(18)30(38)26(16)20(34)6-12)23-15-3-2-4-19(33)25(15)29(37)27-17(23)7-13(11-31)8-21(27)35/h2-10,23-24,31-36H,11H2,1H3 10-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracen-9-one 510.49 5320384 BXGC0005972 Dolineone C19H12O6 RAJDDCCSNZAPCH-UHFFFAOYSA-N O=C1C2C(COC3=CC4=C(OCO4)C=C23)OC2=C1C=C1C=COC1=C2 InChI=1S/C19H12O6/c20-19-11-3-9-1-2-21-12(9)5-14(11)25-17-7-22-13-6-16-15(23-8-24-16)4-10(13)18(17)19/h1-6,17-18H,7-8H2 5,7,11,14,18-pentaoxahexacyclo[11.11.0.02,1?.0?,?.01?,23.01?,21]tetracosa-2,4(8),9,15(23),16,19,21-heptaen-24-one 336.3 5316959 BXGC0005973 Glyceollin III C20H18O5 MIYTVBARXCVVHZ-UHFFFAOYSA-N CC(=C)C1CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1 InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3 6-(prop-1-en-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,1?.0?,?.01?,1?]icosa-2(10),3,8,14(19),15,17-hexaene-13,17-diol 338.35 12002084 BXGC0005974 Lucernol C15H8O6 CJPXZAMCIOOMNF-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C(O)=C2 InChI=1S/C15H8O6/c16-6-1-2-7-11(3-6)20-14-8-4-9(17)10(18)5-12(8)21-15(19)13(7)14/h1-5,16-18H 4,5,14-trihydroxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 284.22 5748586 BXGC0005975 Tricetanidin C15H11O6 CMPNIWQMRYYTMK-UHFFFAOYSA-O OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H10O6/c16-8-5-10(17)9-1-2-13(21-14(9)6-8)7-3-11(18)15(20)12(19)4-7/h1-6H,(H4-,16,17,18,19,20)/p+1 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 287.24 11199650 BXGC0005976 Capsianside A C76H124O33 KUPGGXGLYVOMMG-UOSNZFRRSA-N CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C/C(O)C\C(C)=C/CC\C(C)=C/CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O InChI=1S/C76H124O33/c1-13-75(11,108-72-63(94)57(88)53(84)47(33-78)102-72)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-66-59(90)50(81)43(9)100-73(66)98-36-49-55(86)58(89)62(93)71(104-49)106-65-51(82)44(10)99-69(64(65)95)97-35-41(7)25-17-23-37(3)2 2-({6-[(2-{[(2E,6Z,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methox 1565.78 131751514 BXGC0005977 Glucocleomin C12H23NO10S2 JEOJIKMFKHSAJU-NTUHNPAUSA-N CCC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7+ {[(E)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid 405.44 131751515 BXGC0005978 1,2,3,4-Tetramethoxy-5-(2-propenyl)benzene C13H18O4 HRAXJWRHSUTMCS-UHFFFAOYSA-N COC1=C(OC)C(OC)=C(OC)C(CC=C)=C1 InChI=1S/C13H18O4/c1-6-7-9-8-10(14-2)12(16-4)13(17-5)11(9)15-3/h6,8H,1,7H2,2-5H3 1,2,3,4-tetramethoxy-5-(prop-2-en-1-yl)benzene 238.28 617233 CHEMBL464585 BXGC0005979 Methylxanthoxylin C11H14O4 AAOFJKLTRKOQTQ-UHFFFAOYSA-N COC1=CC(OC)=C(C(C)=O)C(O)=C1C InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3 1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one 210.23 326186 CHEMBL1484869 BXGC0005980 Isoxanthohumol C21H22O5 YKGCBLWILMDSAV-UHFFFAOYSA-N COC1=C2C(=O)CC(OC2=C(CC=C(C)C)C(O)=C1)C1=CC=C(O)C=C1 InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 354.4 513197 50252521 CHEMBL492828 BXGC0005981 (S)-4',5,7-Trihydroxy-8-prenylflavanone C20H20O5 LPEPZZAVFJPLNZ-UHFFFAOYSA-N CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 340.38 509245 50114930 CHEMBL460647 BXGC0005982 Curcumin C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 368.38 969516 DB11672 CC9 50140172 CHEMBL140 BXGC0005983 Pachyrrhizin C19H12O6 PENSQRMNZZWMGV-UHFFFAOYSA-N COC1=CC2=C(OCO2)C=C1C1=CC2=C(OC1=O)C=C1OC=CC1=C2 InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3 6-(6-methoxy-2H-1,3-benzodioxol-5-yl)-7H-furo[3,2-g]chromen-7-one 336.3 101277 CHEMBL479689 BXGC0005984 Psoralidin C20H16O5 YABIJLLNNFURIJ-UHFFFAOYSA-N CC(C)=CCC1=CC2=C(OC(=O)C3=C2OC2=C3C=CC(O)=C2)C=C1O InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3 5,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 336.34 5281806 246524 CHEMBL4064323 BXGC0005985 Piceatannol C14H12O4 CDRPUGZCRXZLFL-UPHRSURJSA-N [H]\C(=C(/[H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1- 4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol 244.25 6603962 CHEMBL1603409 BXGC0005986 Isosafrole C10H10O2 VHVOLFRBFDOUSH-IHWYPQMZSA-N C\C=C/C1=CC2=C(OCO2)C=C1 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2- 5-[(1Z)-prop-1-en-1-yl]-2H-1,3-benzodioxole 162.19 1549044 BXGC0005987 6-Galloylglucose C13H16O10 VGVDLJNNDOFWKT-UHFFFAOYSA-N OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2 2-[2-(dimethylamino)ethoxy]-3-phenyl-4H-pyrazino[1,2-a]pyrimidin-4-one hydrobromide 332.26 250398 BXGC0005988 Safflomin C C30H30O14 CCEKPTFNQKNHKZ-XCVCLJGOSA-N OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-33,37-41,43H,11-12H2,(H,35,36)/b10-3+ 3-(4-hydroxyphenyl)-3-{2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}propanoic acid 614.55 BXGC0005989 Auraptene C19H22O3 RSDDHGSKLOSQFK-RVDMUPIBSA-N CC(C)=CCC\C(C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ 7-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-chromen-2-one 298.38 1550607 50361373 CHEMBL307341 BXGC0005990 Mangicrocin C45H50O19 AGKNAOPKRCPHOJ-DFVWWCASSA-N C\C(OC(=O)CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H, 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-({2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]acetyl}oxy)hexadeca-2,4,6,8,10,12,14-heptaenoate 894.87 131751516 BXGC0005991 5-(3,4-Methylenedioxyphenyl)pentanoic acid C12H14O4 VSLFLWQBWGEPBW-UHFFFAOYSA-N OC(=O)CCCCC1=CC2=C(OCO2)C=C1 InChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14) 5-(2H-1,3-benzodioxol-5-yl)pentanoic acid 222.24 5321853 BXGC0005992 2,3-Dihydrowithanolide E C28H40O7 OILCCDVXJXTPHF-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4OC44CCCC(=O)C4(C)C3CCC12C InChI=1S/C28H40O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h17-18,20-21,31-33H,6-14H2,1-5H3 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadecan-3-one 488.61 131751517 BXGC0005993 Demethylmedicarpin C15H12O4 ODMIEGVTNZNSLD-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1COC3=C(C=CC(O)=C3)C1O2 InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2 8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,11,13,15-hexaene-5,14-diol 256.25 3347979 CHEMBL238823 BXGC0005994 L-Arabinose C5H10O5 PYMYPHUHKUWMLA-VAYJURFESA-N OC[C@H](O)[C@H](O)[C@@H](O)C=O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 (3R,4S,5S)-oxane-2,3,4,5-tetrol 150.13 5460291 LAI BXGC0005995 Imidazole C3H4N2 RAXXELZNTBOGNW-UHFFFAOYSA-N N1C=CN=C1 InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) 1H-imidazole 68.08 795 DB03366 7882 CHEMBL540 BXGC0005996 4beta-Hydroxywithanolide E C28H38O8 UPBUGICUKQIKTJ-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C InChI=1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-4-en-3-one 502.6 3836120 BXGC0005997 6-O-Acetylarbutin C14H18O8 XABUTYXAHYMCDK-UHFFFAOYSA-N CC(=O)OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C14H18O8/c1-7(15)20-6-10-11(17)12(18)13(19)14(22-10)21-9-4-2-8(16)3-5-9/h2-5,10-14,16-19H,6H2,1H3 [3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate 314.29 14542705 BXGC0005998 Withaperuvin H C30H42O9S RALUHIBMVXYCHB-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4SCC(O)OC5C=CC(=O)C(C)(C3CCC12C)C45O InChI=1S/C30H42O9S/c1-15-12-21(39-24(33)16(15)2)27(5,34)29(36)11-10-28(35)18-13-22-30(37)20(38-23(32)14-40-22)7-6-19(31)26(30,4)17(18)8-9-25(28,29)3/h6-7,17-18,20-23,32,34-37H,8-14H2,1-5H3 6-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-6,9,15,21-tetrahydroxy-1,5-dimethyl-16-oxa-13-thiapentacyclo[10.8.1.02,1?.0?,?.01?,21]henicos-18-en-20-one 578.71 131751518 BXGC0005999 Protodioscin C51H84O22 LVTJOONKWUXEFR-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-4 2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6 1049.2 500375 BXGC0006000 Asparasaponin II C45H74O18 RKFMVZQLJBGJKK-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H74O18/c1-19(18-57-40-36(53)34(51)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-38(55)35(52)39(29(17-47)61-42)62-41-37(54)33(50)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1- 2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 903.06 75144773 BXGC0006001 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one C26H36O5 FBGUGCFBJJKKCK-AHFXLWIPSA-N CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(C(OC(=O)C(\C)=C/C)C(=O)\C2=C/C)C1=C InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h10-12,14,19-20,22-23,25H,8-9,13H2,1-7H3/b15-12+,16-10-,18-11- (1Z)-1-ethylidene-3-{[(2Z)-2-methylbut-2-enoyl]oxy}-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate 428.56 131751519 BXGC0006002 2,9-Bis(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one C27H38O5 JIHQHYGTRUPAHN-PISIAACCSA-N CC\C(C)=C/C(=O)OC1C2C(C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C)\C(=C\C)C1=O InChI=1S/C27H38O5/c1-9-16(6)12-22(28)31-21-14-20(15(4)5)25-19(11-3)26(30)27(24(25)18(21)8)32-23(29)13-17(7)10-2/h11-13,15,20-21,24-25,27H,8-10,14H2,1-7H3/b16-12+,17-13-,19-11- (3Z)-3-ethylidene-7-methylidene-6-{[(2E)-3-methylpent-2-enoyl]oxy}-2-oxo-4-(propan-2-yl)-octahydro-1H-inden-1-yl (2Z)-3-methylpent-2-enoate 442.59 131751520 BXGC0006003 29-Methylisofucosterol C30H50O LVMOSMRIAUDGQC-UYOCIXKTSA-N CC\C=C(\CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C30H50O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,11,20-21,24-28,31H,7,9-10,12-19H2,1-6H3/b22-8- 2,15-dimethyl-14-[(5Z)-5-(propan-2-yl)oct-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 426.72 5378818 BXGC0006004 Maclurin 3-C-(2''-galloyl-6''-p-hydroxybenzoyl-glucoside) C33H28O17 POUWJMQLFDEGQD-UHFFFAOYSA-N OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1COC(=O)C1=CC=C(O)C=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)32(46)48-11-22-27(43)29(45)31(50-33(47)14-8-20(39)26(42)21(40)9-14)30(49-22)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2 2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 696.57 131751521 BXGC0006005 Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside) C33H28O17 KLKOBSQIPPYKDT-UHFFFAOYSA-N OC1C(O)C(OC(=O)C2=CC=C(O)C=C2)C(OC1COC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)33(47)50-31-29(45)27(43)22(11-48-32(46)14-8-20(39)26(42)21(40)9-14)49-30(31)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2 {6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate 696.57 131751522 BXGC0006006 cis-Sinapic acid C11H12O5 PCMORTLOPMLEFB-ARJAWSKDSA-N COC1=CC(\C=C/C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3- (2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid 224.21 1549091 BXGC0006007 Sinigrin C10H17NO9S2 PHZOWSSBXJXFOR-PTGZALFTSA-N OC[C@H]1O[C@@H](S\C(=N\OS(O)(=O)=O)CC=C)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1 {[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid 359.37 6911854 SZZ BXGC0006008 Stachyose C24H42O21 UQZIYBXSHAGNOE-UHFFFAOYSA-N OCC1OC(CO)(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2 (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 666.58 4287569 BXGC0006009 Progoitrin C11H19NO10S2 MYHSVHWQEVDFQT-KPKJPENVSA-N OCC1OC(S\C(CC(O)C=C)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+ {[(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxy}sulfonic acid 389.4 12309644 BXGC0006010 2'-Deoxyinosine C10H12N4O4 VGONTNSXDCQUGY-RRKCRQDMSA-N OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol 252.23 135398593 50421823 CHEMBL1229971 BXGC0006011 D-erythro-L-gluco-Nonulose C9H18O9 USEZWDIVUDJKCA-UHFFFAOYSA-N OCC(O)C(O)C1OC(O)(CO)C(O)C(O)C1O InChI=1S/C9H18O9/c10-1-3(12)4(13)7-5(14)6(15)8(16)9(17,2-11)18-7/h3-8,10-17H,1-2H2 2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol 270.23 18618148 BXGC0006012 Guanosine diphosphate mannose C16H25N5O16P2 MVMSCBBUIHUTGJ-UHFFFAOYSA-N OCC1OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2NC(=N)N=C3O)C(O)C(O)C1O InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28) {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid 605.34 135402032 BXGC0006013 Orotic acid C10H8N4O8 HTXAWQWIIRILGC-UHFFFAOYSA-N OC(=O)C1=CC(=O)NC(=O)N1.OC(=O)C1=NC(O)=NC(O)=C1 InChI=1S/2C5H4N2O4/c2*8-3-1-2(4(9)10)6-5(11)7-3/h2*1H,(H,9,10)(H2,6,7,8,11) 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid 312.19 66684517 BXGC0006014 2,4-Diamino-5,6-dihydroxypyrimidine C8H12N8O4 IYLIKMWNAWRQPO-UHFFFAOYSA-N NC1=NC(=O)C(O)=C(N)N1.NC1=NC(O)=C(O)C(N)=N1 InChI=1S/2C4H6N4O2/c2*5-2-1(9)3(10)8-4(6)7-2/h2*9H,(H5,5,6,7,8,10) 2,6-diamino-5-hydroxy-1,4-dihydropyrimidin-4-one; diaminopyrimidine-4,5-diol 284.23 BXGC0006015 Vicine C10H16N4O7 KGNGTSCIQCLKEH-UHFFFAOYSA-N NC1=NC(O)=C(OC2OC(CO)C(O)C(O)C2O)C(N)=N1 InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19) 2-[(2,4-diamino-6-hydroxypyrimidin-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 304.26 135444907 BXGC0006016 2-Hydroxyphenylacetic acid C8H8O3 CCVYRRGZDBSHFU-UHFFFAOYSA-N OC(=O)CC1=CC=CC=C1O InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) 2-(2-hydroxyphenyl)acetic acid 152.15 11970 OHP 16426 CHEMBL240714 BXGC0006017 5-Oxooctadecanoic acid C18H34O3 UIROXHXJKJUFSV-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CCCC(O)=O InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h2-16H2,1H3,(H,20,21) 5-oxooctadecanoic acid 298.46 85548 BXGC0006018 Withaperuvin C C28H38O7 IBJZGHYOMSKIJB-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC(O)C4=CC=CC(=O)C4(C)C3CCC12C InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)19-14-20(29)18-7-6-8-21(30)25(18,4)17(19)9-10-24(27,28)3/h6-8,17,19-20,22,29,32-34H,9-14H2,1-5H3 6-(1-hydroxy-1-{8,11,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadeca-4,6-dien-14-yl}ethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one 486.6 14860927 BXGC0006019 22-Dehydroclerosterol C29H46O ZTJFINKUHDHOSM-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)=C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+ 14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 410.67 15608664 BXGC0006020 Homodolichosterone C29H48O5 DXUFRIYNOOTWEO-REZTVBANSA-N C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C29H48O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-22,24-27,31-34H,8-14H2,1-6H3/b17-7+ 14-[(5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 476.69 14607932 BXGC0006021 3-Methyl-1,2-cyclohexanedione C7H10O2 JDXJKLGWPNXSHL-UHFFFAOYSA-N CC1CCCC(=O)C1=O InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3 3-methylcyclohexane-1,2-dione 126.15 3321360 22771 CHEMBL190613 BXGC0006022 Brassinolide C28H48O6 IXVMHGVQKLDRKH-QHBHMFGVSA-N [H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])COC(=O)[C@@]2([H])C[C@H](O)[C@H](O)C[C@]12C InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,?.012,1?]octadecan-8-one 480.68 443055 CHEMBL563853 BXGC0006023 Capsicoside A C63H106O35 MFHFOWCCIUBMFM-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16- 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013, 1423.49 131751524 BXGC0006024 Tomatoside A C51H86O24 OFEAYOYKIQKFSK-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H86O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-5 2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl} 1083.21 426059 BXGC0006025 (3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside C11H19NO8 NYBBODHIFBLFMJ-UHFFFAOYSA-N OCC1OC(OCC(O)(CO)CC#N)C(O)C(O)C1O InChI=1S/C11H19NO8/c12-2-1-11(18,4-14)5-19-10-9(17)8(16)7(15)6(3-13)20-10/h6-10,13-18H,1,3-5H2 3,4-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)butanenitrile 293.27 131751525 BXGC0006026 Dolicholide C28H46O6 PPFRJNLKWADOTL-UHFFFAOYSA-N CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3 15-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,?.012,1?]octadecan-8-one 478.66 13390415 BXGC0006027 Glyceollin II C20H18O5 DDJVLBCETGUEBO-UHFFFAOYSA-N CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=C(C=CC(O)=C2)C1(O)CO3 InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3 17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,1?.0?,?.01?,2?]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol 338.35 4640119 BXGC0006028 Sitoindoside II C53H92O7 MEEONOMPSMYAQO-WUKNDPDISA-N CCCCCCCC\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-3 (6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (9E)-octadec-9-enoate 841.29 131751526 BXGC0006029 (R)-Humulone C21H30O5 RMFGNMMNUZWCRZ-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(O)(CC=C(C)C)C(O)=C(CC=C(C)C)C1=O InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,24-26H,8,10-11H2,1-6H3 3,4,5-trihydroxy-2,4-bis(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)cyclohexa-2,5-dien-1-one 362.46 BXGC0006030 Ponasteroside A C33H54O11 CNAKQRUFJWYXIC-UHFFFAOYSA-N CC(C)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(OC5OC(CO)C(O)C(O)C5O)C(O)CC4(C)C3CCC12C InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3 (1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,11-dihydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one 626.78 631338 BXGC0006031 Physalin F C28H30O10 VSLWNSSUMFSGFF-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(CC5OC55CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5 InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3 15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,2?.02,12.0?,?.0?,11.01?,1?.01?,23.021,2?]triacont-8-ene-10,16,25,30-tetrone 526.53 433531 CHEMBL1979392 BXGC0006032 Physalin H C28H31ClO10 YNEPXUIPALKHAU-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(CC(O)C5(Cl)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5 InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3 14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacos-11-ene-4,10,22,29-tetrone 562.99 155551 BXGC0006033 Physalin C C28H30O9 OZDVKLAQLVYYJW-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(CC=C5CC=CC(=O)C45C)C4(O)OC13C(C4=O)C1(C)CC2OC(=O)C1=C InChI=1S/C28H30O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3 5,18-dihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,?.03,1?.03,21.0?,1?.0?,1?]heptacosa-8,11-diene-13,19,24,27-tetrone 510.53 23597327 BXGC0006034 Phytomenadione C31H46O2 MBWXNTAXLNYFJB-LKUDQCMESA-N CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ 2-methyl-3-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione 450.7 5280483 CHEMBL520156 BXGC0006035 Gambogic acid C38H44O8 GEZHEQNLKAOMCA-XKZIYDEJSA-N CC(C)=CCCC1(C)OC2=C(C=C1)C(O)=C1C(=O)C3=CC4CC5C(C)(C)OC(C\C=C(\C)C(O)=O)(C4=O)C35OC1=C2CC=C(C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13- (2Z)-4-[12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,1?.02,1?.0?,13.0?,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid 628.75 5353639 CHEMBL1477081 BXGC0006036 Mammea B/BD C21H26O5 FLFMHVIZGHIVEJ-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)C(C)C InChI=1S/C21H26O5/c1-6-7-13-10-15(22)26-21-16(13)19(24)14(9-8-11(2)3)20(25)17(21)18(23)12(4)5/h8,10,12,24-25H,6-7,9H2,1-5H3 5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylpropanoyl)-4-propyl-2H-chromen-2-one 358.43 102383790 BXGC0006037 Kuwanol C C25H26O6 FBVQKNJIYRJQBU-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2=CC3=C(C(=O)CC(O3)C3=C(O)C=C(O)C=C3)C(O)=C2C=C1 InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,20,26-27,29H,4,9,12H2,1-3H3 2-(2,4-dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methylpent-3-en-1-yl)-2H,3H,4H,8H-pyrano[3,2-g]chromen-4-one 422.47 14539879 BXGC0006038 (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid C10H14O4 ZBXYMKUZCWCGPC-BDWKERMESA-N CC(C\C=C\C=C(/C)C(O)=O)C(O)=O InChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+ (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid 198.22 10954516 BXGC0006039 Adouetine Y C34H40N4O4 GVFKEVFAPIUOAI-MRCUWXFGSA-N CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C1 InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20- N-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide 568.71 5316543 BXGC0006040 N-Nitrosotomatidine C27H44N2O3 SGPLNSURQYXVNX-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1N=O InChI=1S/C27H44N2O3/c1-16-7-12-27(29(15-16)28-31)17(2)24-23(32-27)14-22-20-6-5-18-13-19(30)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,30H,5-15H2,1-4H3 5',7,9,13-tetramethyl-1'-nitroso-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidine]-16-ol 444.65 543551 BXGC0006041 Tomatine C50H83NO21 REJLGAUYTKNVJM-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64- 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3 1034.19 5513 BXGC0006042 Neferine C38H44N2O6 MIBATSHDJRIUJK-UHFFFAOYSA-N COC1=CC=C(CC2N(C)CCC3=CC(OC)=C(OC4=C(O)C=CC(CC5N(C)CCC6=CC(OC)=C(OC)C=C56)=C4)C=C23)C=C1 InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3 4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-({6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenol 624.77 398793 CHEMBL1986816 BXGC0006043 (??)-threo-Anethole glycol C10H14O3 MRDZSBVJWOXBRW-OIBJUYFYSA-N COC1=CC=C(C=C1)[C@H](O)[C@H](C)O InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3/t7-,10+/m0/s1 (1S,2S)-1-(4-methoxyphenyl)propane-1,2-diol 182.22 12387012 BXGC0006044 Glycinol C15H12O5 QMXOFBXZEKTJIK-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1(O)COC3=C(C=CC(O)=C3)C1O2 InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2 8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol 272.25 4629012 BXGC0006045 Methyl isothiocyanate C2H3NS LGDSHSYDSCRFAB-UHFFFAOYSA-N CN=C=S InChI=1S/C2H3NS/c1-3-2-4/h1H3 isothiocyanatomethane 73.12 11167 CHEMBL396000 BXGC0006046 Chavicol C9H10O RGIBXDHONMXTLI-UHFFFAOYSA-N OC1=CC=C(CC=C)C=C1 InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2 4-(prop-2-en-1-yl)phenol 134.18 68148 CHEMBL108862 BXGC0006047 Pterostilbene C16H16O3 VLEUZFDZJKSGMX-ARJAWSKDSA-N COC1=CC(\C=C/C2=CC=C(O)C=C2)=CC(OC)=C1 InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3- 4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenol 256.3 5320791 CHEMBL87712 BXGC0006048 Murrayacine C18H15NO2 UBTAPPWQYRWQOH-UHFFFAOYSA-N CC1(C)OC2=C(C=O)C=C3C(NC4=CC=CC=C34)=C2C=C1 InChI=1S/C18H15NO2/c1-18(2)8-7-13-16-14(9-11(10-20)17(13)21-18)12-5-3-4-6-15(12)19-16/h3-10,19H,1-2H3 3,3-dimethyl-3H,11H-pyrano[3,2-a]carbazole-5-carbaldehyde 277.32 5319962 BXGC0006049 Glyceofuran C20H18O6 FLURXOFTUKXKQN-UHFFFAOYSA-N CC(C)(O)C1=CC2=CC3=C(OCC4(O)C3OC3=C4C=CC(O)=C3)C=C2O1 InChI=1S/C20H18O6/c1-19(2,22)17-6-10-5-12-15(8-14(10)25-17)24-9-20(23)13-4-3-11(21)7-16(13)26-18(12)20/h3-8,18,21-23H,9H2,1-2H3 6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,1?.0?,?.01?,1?]icosa-2(10),3,5,8,14(19),15,17-heptaene-13,17-diol 354.35 629096 BXGC0006050 9-O-Methylglyceofuran C21H20O6 XRYDGCQYNMEJEL-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1(O)COC3=C(C=C4C=C(OC4=C3)C(C)(C)O)C1O2 InChI=1S/C21H20O6/c1-20(2,22)18-7-11-6-13-16(9-15(11)26-18)25-10-21(23)14-5-4-12(24-3)8-17(14)27-19(13)21/h4-9,19,22-23H,10H2,1-3H3 6-(2-hydroxypropan-2-yl)-17-methoxy-7,11,20-trioxapentacyclo[11.7.0.02,1?.0?,?.01?,1?]icosa-2(10),3,5,8,14(19),15,17-heptaen-13-ol 368.38 44257481 BXGC0006051 3,4-Hexahydroxydiphenoylarabinose C19H16O13 ZKBLUASIGJJVPP-UHFFFAOYSA-N OC1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O InChI=1S/C19H16O13/c20-6-1-4-9(13(24)11(6)22)10-5(2-7(21)12(23)14(10)25)18(28)32-16-8(31-17(4)27)3-30-19(29)15(16)26/h1-2,8,15-16,19-26,29H,3H2 3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.02,?.01?,1?]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione 452.32 131751527 BXGC0006052 beta-Tocopherol C28H48O2 WGVKWNUPNGFDFJ-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=CC(C)=C2O1 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3 (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol 416.68 86052 BXGC0006053 6alpha-Hydroxyisomedicarpin C16H14O5 MENGTHFLVHDIFW-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1OC3=C(C=CC(O)=C3)C1(O)CO2 InChI=1S/C16H14O5/c1-19-10-3-4-11-13(7-10)20-8-16(18)12-5-2-9(17)6-14(12)21-15(11)16/h2-7,15,17-18H,8H2,1H3 5-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-10,14-diol 286.28 44257486 BXGC0006054 6alpha-Hydroxymedicarpin C16H14O5 SXKBOSYKWYQHMV-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1(O)COC3=C(C=CC(O)=C3)C1O2 InChI=1S/C16H14O5/c1-19-10-3-5-12-14(7-10)21-15-11-4-2-9(17)6-13(11)20-8-16(12,15)18/h2-7,15,17-18H,8H2,1H3 14-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10-diol 286.28 44257485 BXGC0006055 Homopisatin C17H16O5 VVPGAJNPGZZNBM-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1(O)COC3=C(C=CC(OC)=C3)C1O2 InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3 5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaen-10-ol 300.31 627142 BXGC0006056 (E)-4'-Methylresveratrol 3-glucoside C21H24O8 MFMQRDLLSRLUJY-IHWYPQMZSA-N COC1=CC=C(\C=C/C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1 InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2- 2-{3-hydroxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 404.41 131751528 BXGC0006057 (Z)-Resveratrol C14H12O3 LUKBXSAWLPMMSZ-UPHRSURJSA-N [H]\C(=C(/[H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1- 5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol 228.25 1548910 50131698 CHEMBL87333 BXGC0006058 Sesamolin C20H18O7 ZZMNWJVJUKMZJY-UHFFFAOYSA-N C1OC2=C(O1)C=C(OC1OCC3C1COC3C1=CC3=C(OCO3)C=C1)C=C2 InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2 5-[4-(2H-1,3-benzodioxol-5-yloxy)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole 370.35 585998 BXGC0006059 Lusitanicoside C21H30O10 DAELTTGCCPRYTP-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC=C(CC=C)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C21H30O10/c1-3-4-11-5-7-12(8-6-11)30-21-19(27)17(25)15(23)13(31-21)9-28-20-18(26)16(24)14(22)10(2)29-20/h3,5-8,10,13-27H,1,4,9H2,2H3 2-methyl-6-({3,4,5-trihydroxy-6-[4-(prop-2-en-1-yl)phenoxy]oxan-2-yl}methoxy)oxane-3,4,5-triol 442.46 4484591 BXGC0006060 1-Methoxy-4-(2-propenyl)benzene C10H12O ZFMSMUAANRJZFM-UHFFFAOYSA-N COC1=CC=C(CC=C)C=C1 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 1-methoxy-4-(prop-2-en-1-yl)benzene 148.2 8815 CHEMBL470671 BXGC0006061 Aceteugenol C12H14O3 SCCDQYPEOIRVGX-UHFFFAOYSA-N COC1=C(OC(C)=O)C=CC(CC=C)=C1 InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3 2-methoxy-4-(prop-2-en-1-yl)phenyl acetate 206.24 7136 50240728 CHEMBL108299 BXGC0006062 Isoorientin C21H20O11 ODBRNZZJSYPIDI-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 448.38 6426860 60724 CHEMBL1302308 BXGC0006063 L-Isoleucine C6H13NO2 AGPKZVBTJJNPAG-UHFFFAOYSA-N CCC(C)C(N)C(O)=O InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) (2S,3S)-2-amino-3-methylpentanoic acid 131.17 791 CHEMBL297800 BXGC0006064 Licoisoflavone A C20H18O6 KCUZCRLRQVRBBV-UHFFFAOYSA-N CC(C)=CCC1=C(O)C(=CC=C1O)C1=COC2=C(C(O)=CC(O)=C2)C1=O InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one 354.36 5281789 CHEMBL4061300 BXGC0006065 Gyrocyanin C17H12O5 DIFAFZFNMSLGGN-UHFFFAOYSA-N OC1=C(C(=O)C(C1=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C17H12O5/c18-11-5-1-9(2-6-11)13-15(20)14(17(22)16(13)21)10-3-7-12(19)8-4-10/h1-8,13,18-19,22H 4-hydroxy-2,5-bis(4-hydroxyphenyl)cyclopent-4-ene-1,3-dione 296.27 71438153 BXGC0006066 Prunetin C16H12O5 KQMVAGISDHMXJJ-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1 InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 284.27 5281804 50359990 CHEMBL491174 BXGC0006067 Dehydroneotenone C19H12O6 HTTTWVGBBAOUEM-UHFFFAOYSA-N COC1=CC2=C(OCO2)C=C1C1=COC2=C(C=C3C=COC3=C2)C1=O InChI=1S/C19H12O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-8H,9H2,1H3 6-(6-methoxy-2H-1,3-benzodioxol-5-yl)-5H-furo[3,2-g]chromen-5-one 336.3 100751 BXGC0006068 Osthenol C14H14O3 RAKJVIPCCGXHHS-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC2=C1OC(=O)C=C2 InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3 7-hydroxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one 230.26 5320318 50240868 CHEMBL350475 BXGC0006069 Rutacultin C16H18O4 IPLJDPYEDULBAK-UHFFFAOYSA-N COC1=CC2=C(C=C1OC)C=C(C(=O)O2)C(C)(C)C=C InChI=1S/C16H18O4/c1-6-16(2,3)11-7-10-8-13(18-4)14(19-5)9-12(10)20-15(11)17/h6-9H,1H2,2-5H3 6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one 274.31 182049 BXGC0006070 3-(1,1-Dimethylallyl)scopoletin C15H16O4 NEUWPSXOYGGGFO-UHFFFAOYSA-N COC1=CC2=C(OC(=O)C(=C2)C(C)(C)C=C)C=C1O InChI=1S/C15H16O4/c1-5-15(2,3)10-6-9-7-13(18-4)11(16)8-12(9)19-14(10)17/h5-8,16H,1H2,2-4H3 7-hydroxy-6-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one 260.29 5377569 BXGC0006071 Octyl propanoate C11H22O2 CEQGYPPMTKWBIU-UHFFFAOYSA-N CCCCCCCCOC(=O)CC InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3 octyl propanoate 186.29 61096 BXGC0006072 Octyl butanoate C12H24O2 PWLNAUNEAKQYLH-UHFFFAOYSA-N CCCCCCCCOC(=O)CCC InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3 octyl butanoate 200.32 61030 BXGC0006073 Capsaicin C18H27NO3 YKPUWZUDDOIDPM-VURMDHGXSA-N COC1=C(O)C=CC(CNC(=O)CCCC\C=C/C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- (6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide 305.41 1548942 DB09120 CHEMBL313971 BXGC0006074 Repensol C15H8O6 CFUAZBGEKBTCSH-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1=C(C3=C(O)C=C(O)C=C3O1)C(=O)O2 InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)21-15(19)13-12-9(18)3-7(17)5-11(12)20-14(8)13/h1-5,16-18H 5,12,14-trihydroxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one 284.22 44257533 BXGC0006075 Trifoliol C16H10O6 YFVNQUXNYCREJW-UHFFFAOYSA-N COC1=CC(O)=C2C(OC3=C2C(=O)OC2=C3C=CC(O)=C2)=C1 InChI=1S/C16H10O6/c1-20-8-5-10(18)13-12(6-8)21-15-9-3-2-7(17)4-11(9)22-16(19)14(13)15/h2-6,17-18H,1H3 5,12-dihydroxy-14-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one 298.25 5487671 BXGC0006076 12alpha-Hydroxyerosone C20H16O7 SXKFYDWIBCRCRI-UHFFFAOYSA-N COC1=C(OC)C=C2C(OCC3OC4=C(C=C5C=COC5=C4)C(=O)C23O)=C1 InChI=1S/C20H16O7/c1-23-16-6-12-15(8-17(16)24-2)26-9-18-20(12,22)19(21)11-5-10-3-4-25-13(10)7-14(11)27-18/h3-8,18,22H,9H2,1-2H3 13-hydroxy-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.0?,?.01?,1?]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one 368.34 44257408 BXGC0006077 5-Hydroxy-8,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-pentyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one C24H30O5 UIZLWUQKSKSCTK-UHFFFAOYSA-N CCCCCC1=CC(=O)OC2=C3C=CC(C)(C)OC3=C(C(=O)CC(C)C)C(O)=C12 InChI=1S/C24H30O5/c1-6-7-8-9-15-13-18(26)28-22-16-10-11-24(4,5)29-23(16)20(21(27)19(15)22)17(25)12-14(2)3/h10-11,13-14,27H,6-9,12H2,1-5H3 5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-pentyl-2H,8H-pyrano[2,3-h]chromen-2-one 398.49 131751529 BXGC0006078 Albanin B C25H24O7 PUYSPXIEVCRSAN-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(CO)O3)C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C25H24O7/c1-13(2)4-6-17-22(30)21-19(29)11-20-16(8-9-25(3,12-26)32-20)24(21)31-23(17)15-7-5-14(27)10-18(15)28/h4-5,7-11,26-29H,6,12H2,1-3H3 2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(hydroxymethyl)-8-methyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one 436.45 131751530 BXGC0006079 Yangonin C15H14O4 XLHIYUYCSMZCCC-VMPITWQZSA-N COC1=CC=C(\C=C\C2=CC(OC)=CC(=O)O2)C=C1 InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ 4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]-2H-pyran-2-one 258.27 5281575 CHEMBL1098658 BXGC0006080 (-)-cis-Rotenolone C23H22O7 JFVKWCYZKMUTLH-AYPBNUJASA-N [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1(O)C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1 (1R,6R,13R)-13-hydroxy-16,17-dimethoxy-6-(prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.0?,?.01?,1?]henicosa-3,8,10,14(19),15,17-hexaen-12-one 410.42 68184 CHEMBL240545 BXGC0006081 Nodakenin glucoside C20H24O9 HXCGUCZXPFBNRD-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2 InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3 2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 408.4 611513 BXGC0006082 Monardaein C42H41O23 HOQNHEQPPFYHLF-UHFFFAOYSA-O OC1C(COC(=O)\C=C/C2=CC=C(O)C=C2)OC(OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(OC(=O)CC(O)=O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H, 5-({5-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3,4-dihydroxyoxan-2-yl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 913.76 4482008 BXGC0006083 2-Tridecanone C13H26O CYIFVRUOHKNECG-UHFFFAOYSA-N CCCCCCCCCCCC(C)=O InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 tridecan-2-one 198.34 11622 CHEMBL480097 BXGC0006084 Prunitrin C22H22O10 OFUWGCQDMVDLIR-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 5-hydroxy-7-methoxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 446.4 5918474 BXGC0006085 Pelargonidin C15H11O5 XVFMGWDSJLBXDZ-UHFFFAOYSA-O OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1?f?-chromen-1-ylium chloride 271.24 440832 50121994 CHEMBL1197905 BXGC0006086 Aromadendrin 7-methyl ether C16H14O6 LZLGHWHSUZVUFZ-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(O)C(OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 302.28 5319509 CHEMBL452130 BXGC0006087 Dihydrokaempferol C15H12O6 PADQINQHPQKXNL-UHFFFAOYSA-N OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 288.25 662 CHEMBL398847 BXGC0006088 Cernuine C15H10O6 WBEFUVAYFSOUEA-YIXHJXPBSA-N OC1=CC(O)=C2C(=O)\C(OC2=C1)=C/C1=CC(O)=C(O)C=C1 InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4+ (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one 286.24 6123196 BXGC0006089 1-Nonen-3-ol C9H18O DWUPJMHAPOQKGJ-UHFFFAOYSA-N CCCCCCC(O)C=C InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3 non-1-en-3-ol 142.24 89560 BXGC0006090 Ethyl tetradecanoate C16H32O2 MMKRHZKQPFCLLS-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OCC InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h3-15H2,1-2H3 ethyl tetradecanoate 256.42 31283 CHEMBL207555 BXGC0006091 Methyl stearate C19H38O2 HPEUJPJOZXNMSJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OC InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3 methyl octadecanoate 298.5 8201 BXGC0006092 3-Isothiocyanato-1-propene C4H5NS ZOJBYZNEUISWFT-UHFFFAOYSA-N C=CCN=C=S InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 3-isothiocyanatoprop-1-ene 99.15 5971 50203072 CHEMBL233248 BXGC0006093 Ethyl stearate C20H40O2 MVLVMROFTAUDAG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3 ethyl octadecanoate 312.53 8122 BXGC0006094 2-Hydroxybenzaldehyde O-[xylosyl-(1->6)-glucoside] C18H24O11 DSDFXGQRZAFFQA-UHFFFAOYSA-N OC1COC(OCC2OC(OC3=CC=CC=C3C=O)C(O)C(O)C2O)C(O)C1O InChI=1S/C18H24O11/c19-5-8-3-1-2-4-10(8)28-18-16(25)14(23)13(22)11(29-18)7-27-17-15(24)12(21)9(20)6-26-17/h1-5,9,11-18,20-25H,6-7H2 2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]benzaldehyde 416.38 12442950 BXGC0006095 (??)-Citronellyl acetate C12H22O2 JOZKFWLRHCDGJA-UHFFFAOYSA-N CC(CCOC(C)=O)CCC=C(C)C InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 3,7-dimethyloct-6-en-1-yl acetate 198.31 9017 50037054 CHEMBL1453648 BXGC0006096 2-Methylpropyl butanoate C8H16O2 RGFNRWTWDWVHDD-UHFFFAOYSA-N CCCC(=O)OCC(C)C InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3 2-methylpropyl butanoate 144.21 10885 BXGC0006097 Pentyl butanoate C9H18O2 CFNJLPHOBMVMNS-UHFFFAOYSA-N CCCCCOC(=O)CCC InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3 pentyl butanoate 158.24 10890 CHEMBL3183048 BXGC0006098 3-Methylbutyl propanoate C8H16O2 XAOGXQMKWQFZEM-UHFFFAOYSA-N CCC(=O)OCCC(C)C InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3 3-methylbutyl propanoate 144.21 7772 BXGC0006099 Propyl hexanoate C9H18O2 HTUIWRWYYVBCFT-UHFFFAOYSA-N CCCCCC(=O)OCCC InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 propyl hexanoate 158.24 12293 BXGC0006100 2-Methylbutyl acetate C7H14O2 XHIUFYZDQBSEMF-UHFFFAOYSA-N CCC(C)COC(C)=O InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3 2-methylbutyl acetate 130.18 12209 CHEMBL3188103 BXGC0006101 Falcarindiol 3-acetate C19H26O3 UZDRBZORBWOTCF-SDNWHVSQSA-N CCCCCCC\C=C\C(O)C#CC#CC(OC(C)=O)C=C InChI=1S/C19H26O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h5,11,14,18-19,21H,2,4,6-10H2,1,3H3/b14-11+ (9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl acetate 302.41 131751532 BXGC0006102 Methyl N-methylanthranilate C9H11NO2 GVOWHGSUZUUUDR-UHFFFAOYSA-N CNC1=CC=CC=C1C(=O)OC InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3 methyl 2-(methylamino)benzoate 165.19 6826 CHEMBL1409791 BXGC0006103 Benzeneacetonitrile C8H7N SUSQOBVLVYHIEX-UHFFFAOYSA-N N#CCC1=CC=CC=C1 InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 2-phenylacetonitrile 117.15 8794 CHEMBL3560735 BXGC0006104 Dimethyl trisulfide C2H6S3 YWHLKYXPLRWGSE-UHFFFAOYSA-N CSSSC InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 dimethyltrisulfane 126.26 19310 BXGC0006105 Methyl salicylate C8H8O3 OSWPMRLSEDHDFF-UHFFFAOYSA-N COC(=O)C1=CC=CC=C1O InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 methyl 2-hydroxybenzoate 152.15 4133 CHEMBL108545 BXGC0006106 Phaseollin C20H18O4 LWTDZKXXJRRKDG-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C1=C(C=C2)C2COC3=C(C=CC(O)=C3)C2O1 InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3 17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.0?,1?.01?,1?]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol 322.35 4063834 BXGC0006107 alpha-Linolenic acid C18H30O2 DTOSIQBPPRVQHS-PDBXOOCHSA-N CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid 278.43 5280934 DB00132 LNL 50240347 CHEMBL8739 BXGC0006108 1H-Imidazole-4(5)-acetic acid C5H6N2O2 PRJKNHOMHKJCEJ-UHFFFAOYSA-N OC(=O)CC1=CN=CN1 InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) 2-(1H-imidazol-5-yl)acetic acid 126.11 96215 85712 CHEMBL784 BXGC0006109 2-Aminoquinoline C9H8N2 GCMNJUJAKQGROZ-UHFFFAOYSA-N NC1=NC2=C(C=CC=C2)C=C1 InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11) quinolin-2-amine 144.17 11379 2AQ 14322 CHEMBL61236 BXGC0006110 Pyrazine C4H4N2 KYQCOXFCLRTKLS-UHFFFAOYSA-N C1=CN=CC=N1 InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H pyrazine 80.09 9261 CHEMBL15797 BXGC0006111 (S)-4-(4-Methylphenyl)-2-pentanone C12H16O QPTHNVGZXBEQOJ-UHFFFAOYSA-N CC(CC(C)=O)C1=CC=C(C)C=C1 InChI=1S/C12H16O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10H,8H2,1-3H3 4-(4-methylphenyl)pentan-2-one 176.25 10997578 BXGC0006112 Guaiacin C20H24O4 TZAAYUCUPIYQBR-UHFFFAOYSA-N COC1=C(O)C=C2C(C(C)C(C)CC2=C1)C1=CC(OC)=C(O)C=C1 InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3 8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol 328.4 14681584 BXGC0006113 Malabaricano C20H24O5 GMXMKSFJQLFOSO-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC(OC)=C(O)C=C1 InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 344.4 13870570 BXGC0006114 Protohypericin C30H18O8 YLILOANQCQKPOD-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C3=C4C(O)=CC(O)=C5C(=O)C6=C(C=C(C)C=C6O)C(C2=C13)=C45 InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,31-36H,1-2H3 7,11,13,16,18,22-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.12,1?.03,?.01?,2?.021,2?.01?,2?]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21(26),22,24-tridecaene-9,20-dione 506.46 CHEMBL1078768 BXGC0006115 Xanthotoxin C12H8O4 QXKHYNVANLEOEG-UHFFFAOYSA-N COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 9-methoxy-7H-furo[3,2-g]chromen-7-one 216.19 4114 8MO 50041234 CHEMBL416 BXGC0006116 1,5,8-Trihydroxy-3-methyl-2-prenylxanthone C19H18O6 AAANZTDKTFGJLZ-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(O)=C1O2 InChI=1S/C19H18O6/c1-9(2)4-5-10-13(24-3)8-14-16(17(10)22)18(23)15-11(20)6-7-12(21)19(15)25-14/h4,6-8,20-22H,5H2,1-3H3 1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 342.34 14162674 BXGC0006117 Licoricidin C26H32O5 GBRZTUJCDFSIHM-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=CC2=C1CC(CO2)C1=C(O)C(CC=C(C)C)=C(O)C=C1 InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3 4-[7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol 424.53 9845260 BXGC0006118 Licorisoflavan A C27H34O5 GDAAEAXMNLVRCZ-UHFFFAOYSA-N COC1=CC2=C(CC(CO2)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C(OC)=C1CC=C(C)C InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3 4-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol 438.56 5319704 BXGC0006119 Schottenol 3-glucoside C35H60O6 XWPUVGRUJWXYTP-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h11,20-24,26-33,36-39H,7-10,12-19H2,1-6H3 2-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 576.85 12960489 BXGC0006120 Morusignin B C18H16O6 AQSBDDHXYVQYHC-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=C(O)C=CC(O)=C3C2=O)C=C1O InChI=1S/C18H16O6/c1-8(2)3-4-9-12(21)7-13-15(16(9)22)17(23)14-10(19)5-6-11(20)18(14)24-13/h3,5-7,19-22H,4H2,1-2H3 1,3,5,8-tetrahydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 328.32 14492422 BXGC0006121 Melongoside N C45H76O19 SORUXVRKWOHYEO-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 921.07 4483043 BXGC0006122 (R)-Glabridin C20H20O4 LBQIJVLKGVZRIW-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2 InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3 4-{8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-3-yl}benzene-1,3-diol 324.37 4484219 BXGC0006123 Taccagenin C27H42O5 ALWIMEGFKSOEQI-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(CO)(CO)O1 InChI=1S/C27H42O5/c1-16-23-22(31-27(16)11-10-26(14-28,15-29)32-27)13-21-19-5-4-17-12-18(30)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,28-30H,5-15H2,1-3H3 5,5-bis(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-16'-ol 446.62 14539252 BXGC0006124 (3beta,4alpha,5alpha,24(28)Z)-4,14-Dimethylstigmasta-9(11),24(28)-dien-3-ol C31H52O ZIZODWXWMZVEEM-AQHIEDMUSA-N C\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C)C(C)C InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h9,15,20-22,24-25,27-28,32H,10-14,16-19H2,1-8H3/b23-9- 2,6,11,15-tetramethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 440.74 131751533 BXGC0006125 Nicotinamide C6H6N2O DFPAKSUCGFBDDF-UHFFFAOYSA-N NC(=O)C1=CC=CN=C1 InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) pyridine-3-carboxamide 122.12 936 DB02701 NCA 27507 CHEMBL1140 BXGC0006126 Withaperuvin B C28H40O9 XLUKITCTLVOOAW-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC(O)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C InChI=1S/C28H40O9/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-20(31)28(36)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30-31,33-36H,8-13H2,1-5H3 6-(1-hydroxy-1-{6,7,8,11,14-pentahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-4-en-14-yl}ethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one 520.61 3734964 BXGC0006127 delta3,5-Deoxytigogenin C27H40O2 YEQBGJNMHDZXRG-UBRUKMDESA-N [H][C@@]1(C)CC[C@]2(O[C@H]3CC4C5CC=C6C=CCC[C@]6(C)C5CC[C@]4(C)[C@H]3[C@@H]2C)OC1 InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,20?,21?,22?,23+,24+,25+,26+,27-/m1/s1 (2R,4'S,5R,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16',18'-diene 396.61 131751534 BXGC0006128 24,25-Epoxywithanolide D C28H38O7 XSDOAUFXJBFVLE-UHFFFAOYSA-N CC(O)(C1CCC2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C)C1CC2(C)OC2(C)C(=O)O1 InChI=1S/C28H38O7/c1-23-11-10-16-14(12-20-28(34-20)19(30)9-8-18(29)25(16,28)3)15(23)6-7-17(23)26(4,32)21-13-24(2)27(5,35-24)22(31)33-21/h8-9,14-17,19-21,30,32H,6-7,10-13H2,1-5H3 15-(1-{1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl}-1-hydroxyethyl)-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-4-en-3-one 486.6 14605182 BXGC0006129 Jurubine C33H57NO8 YEWUMIMAJWFDQG-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3 2-(4-{16-amino-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 595.81 12304761 BXGC0006130 (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol C29H46O IMWBKGMKWXIXEQ-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)=C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+ 14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 410.67 5321510 BXGC0006131 D5-Avenasterol C29H48O OSELKOCHBMDKEJ-WGMIZEQOSA-N C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 412.7 5281326 CHEMBL1836654 BXGC0006132 Clerosterol C29H48O GHGKPLPBPGYSOO-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)=C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3 14-(5-ethyl-6-methylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 412.7 286499 BXGC0006133 2-Methyl-1-propylamine C4H11N KDSNLYIMUZNERS-UHFFFAOYSA-N CC(C)CN InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3 2-methylpropan-1-amine 73.14 6558 IBN BXGC0006134 Brassicasterol C28H46O OILXMJHPFNGGTO-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+ (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 398.66 5365965 BXGC0006135 3beta-Ergosta-5,23-dien-3-ol C28H46O CRJHBQFJDHZHGO-QTKXVCRCSA-N CC(C)C(\C)=C\C[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,18,20,22-26,29H,8,10-17H2,1-6H3/b19-7+/t20-,22+,23?,24-,25?,26?,27+,28-/m1/s1 (2R,5S,14R,15R)-14-[(2R,4E)-5,6-dimethylhept-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 398.66 131751535 BXGC0006136 Physalolactone B C30H44O6 ANGCIHCSPJLGME-UHFFFAOYSA-N CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(32)15-25(35-18(3)31)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3 14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-3-yl acetate 500.67 53462649 BXGC0006137 Physalolactone B 3-glucoside C36H54O11 OWQMNZPAYJJMMA-UHFFFAOYSA-N CC(=O)OC1CC(CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H54O11/c1-17-13-28(47-32(42)18(17)2)36(6,43)26-10-9-23-22-8-7-20-14-21(45-33-31(41)30(40)29(39)25(16-37)46-33)15-27(44-19(3)38)35(20,5)24(22)11-12-34(23,26)4/h7,21-31,33,37,39-41,43H,8-16H2,1-6H3 14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-3-yl acetate 662.81 131751536 BXGC0006138 alpha-Solanine C45H73NO15 ZGVSETXHNHBTRK-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1- 2-{[3-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 868.06 262500 CHEMBL1975187 BXGC0006139 N-(2-Methylpropyl)acetamide C6H13NO VDQMVRFHUYAKJL-UHFFFAOYSA-N CC(C)CNC(C)=O InChI=1S/C6H13NO/c1-5(2)4-7-6(3)8/h5H,4H2,1-3H3,(H,7,8) N-(2-methylpropyl)acetamide 115.17 137071 BXGC0006140 Clerosterol 3-glucoside C35H58O6 FKZKAGYCKXYXKP-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)=C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3 2-{[14-(5-ethyl-6-methylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 574.83 14311739 BXGC0006141 Demissine C50H83NO20 KWRYHKRVKRBBBU-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/ 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracosan-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3, 1018.19 4486606 BXGC0006142 6'-Apiosyllotaustralin C16H27NO10 NUKMOAMTVXXKKG-UHFFFAOYSA-N CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C#N InChI=1S/C16H27NO10/c1-3-16(2,6-17)27-15-13(23)11(21)10(20)8(26-15)5-24-14-12(22)9(19)7(4-18)25-14/h7-15,18-23H,3-5H2,1-2H3 2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-methylbutanenitrile 393.39 131751537 BXGC0006143 Pterolactam C5H9NO2 VULIHENHKGDFAB-UHFFFAOYSA-N COC1CCC(=O)N1 InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7) 5-methoxypyrrolidin-2-one 115.13 181561 BXGC0006144 Cyclobrassinone C11H8N2O2S YCFLCHMHGBXTCU-UHFFFAOYSA-N COC1=NC(=O)C2=C(NC3=C2C=CC=C3)S1 InChI=1S/C11H8N2O2S/c1-15-11-13-9(14)8-6-4-2-3-5-7(6)12-10(8)16-11/h2-5,12H,1H3 2-methoxy-4H,9H-[1,3]thiazino[6,5-b]indol-4-one 232.26 405275 BXGC0006145 3-Nonyl-1H-pyrazole C12H22N2 DAVDEZKGACPNHN-UHFFFAOYSA-N CCCCCCCCCC1=NNC=C1 InChI=1S/C12H22N2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12/h10-11H,2-9H2,1H3,(H,13,14) 3-nonyl-1H-pyrazole 194.32 24844218 BXGC0006146 Theaflavin 3'-gallate C36H28O16 GPLOTACQBREROW-WQLSNUALSA-N O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=C(C(O)=C(O)C=C2[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(=O)C(O)=C1 InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35- (2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-2-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 716.6 467321 CHEMBL423795 BXGC0006147 Agavoside B C39H62O14 YEKZYRCPUZIPAI-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3 16'-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-10'-one 754.9 73157316 BXGC0006148 (R)-Kawain C14H14O3 XEAQIWGXBXCYFX-FPLPWBNLSA-N COC1=CC(=O)OC(C1)\C=C/C1=CC=CC=C1 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7- 4-methoxy-6-[(Z)-2-phenylethenyl]-5,6-dihydro-2H-pyran-2-one 230.26 45934481 BXGC0006149 Kievitone C20H20O6 MERHMOCEIBOOMA-UHFFFAOYSA-N CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 356.37 119269 BXGC0006150 5-Deoxykievitone C20H20O5 JIJYZALGIIQXKE-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H20O5/c1-11(2)3-5-14-17(22)8-7-15-19(24)16(10-25-20(14)15)13-6-4-12(21)9-18(13)23/h3-4,6-9,16,21-23H,5,10H2,1-2H3 3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 340.37 442770 CHEMBL3120668 BXGC0006151 Solacaproine C18H39N3O KKYYJGJYEAKUMS-UHFFFAOYSA-N CCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C InChI=1S/C18H39N3O/c1-6-7-8-13-18(22)21(16-11-9-14-19(2)3)17-12-10-15-20(4)5/h6-17H2,1-5H3 N,N-bis[4-(dimethylamino)butyl]hexanamide 313.52 423377 BXGC0006152 Adouetine X C28H44N4O4 OMVRKRVDDRUXPW-PFONDFGASA-N CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14- N-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide 500.67 5316533 BXGC0006153 Harmol C12H10N2O SATMZMMKDDTOSQ-UHFFFAOYSA-N CC1=C2NC3=C(C=CC(O)=C3)C2=CC=N1 InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 1-methyl-9H-pyrido[3,4-b]indol-7-ol 198.22 50047009 CHEMBL14285 BXGC0006154 Campesterol C28H48O SGNBVLSWZMBQTH-MMTVXVTESA-N CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23?,24?,25?,26?,27+,28-/m1/s1 (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 400.68 23424736 BXGC0006155 Chrysoobtusin C19H18O7 ZMDXTRSTKHTSCE-UHFFFAOYSA-N COC1=C(OC)C(OC)=C2C(=O)C3=C(C=C(C)C(O)=C3OC)C(=O)C2=C1 InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3 2-hydroxy-1,6,7,8-tetramethoxy-3-methyl-9,10-dihydroanthracene-9,10-dione 358.34 155381 50133044 CHEMBL461085 BXGC0006156 Dicoumarol C19H12O6 DOBMPNYZJYQDGZ-UHFFFAOYSA-N OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2 InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-2H-chromen-2-one 336.3 54676038 DB00266 35525 CHEMBL1466 BXGC0006157 D-Pinitol C7H14O6 DSCFFEYYQKSRSV-KLJZZCKASA-N CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1 (1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.18 50275563 CHEMBL493737 BXGC0006158 L-Quebrachitol C7H14O6 DSCFFEYYQKSRSV-FIZWYUIZSA-N CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7-/m0/s1 (1R,2S,3S,4S,5R,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.18 CHEMBL501109 BXGC0006159 D-Fructose C18H36O18 JCOXAIPZGMCTBN-UHFFFAOYSA-N OCC(O)C(O)C(O)C(=O)CO.OCC1OC(O)(CO)C(O)C1O.OCC1(O)OCC(O)C(O)C1O InChI=1S/3C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6;7-1-3-4(9)5(10)6(11,2-8)12-3;7-1-3(9)5(11)6(12)4(10)2-8/h2*3-5,7-11H,1-2H2;3,5-9,11-12H,1-2H2 (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 540.47 BXGC0006160 Dihydrobrassicasterol C28H48O SGNBVLSWZMBQTH-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 400.69 312822 BXGC0006161 Levistolide A C24H28O4 UBBRXVRQZJSDAK-DZWUWFSDSA-N CCC\C=C1/OC(=O)C2=C1CCC1C3CCC4(C21)\C(OC(=O)C4=C3)=C\CCC InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8- (6Z,16Z)-6,16-dibutylidene-5,15-dioxapentacyclo[9.5.2.01,13.02,1?.03,?]octadeca-3(7),12-diene-4,14-dione 380.48 13965085 BXGC0006162 L-Glutamic acid C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N N[C@@H](CCC(O)=O)C(O)=O InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 (2S)-2-aminopentanedioic acid 147.13 33032 DB00142 GLU 17657 CHEMBL575060 BXGC0006163 Glutamic acid C5H9NO4 WHUUTDBJXJRKMK-UHFFFAOYSA-N NC(CCC(O)=O)C(O)=O InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) 2-aminopentanedioic acid 147.13 611 50002371 BXGC0006164 L-2-Aminobutanoic acid C4H9NO2 QWCKQJZIFLGMSD-VKHMYHEASA-N CC[C@H](N)C(O)=O InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 (2S)-2-aminobutanoic acid 103.12 80283 ABA 50357210 CHEMBL1230782 BXGC0006165 Thiolutin C8H8N2O2S2 MHMRAFONCSQAIA-UHFFFAOYSA-N CN1C(=O)C(NC(C)=O)=C2SSC=C12 InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11) N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}acetamide 228.29 6870 CHEMBL507026 BXGC0006166 Mesifurane C7H10O3 SIMKGHMLPVDSJE-UHFFFAOYSA-N COC1=C(C)OC(C)C1=O InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3 4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one 142.15 61325 BXGC0006167 Apterin C20H24O10 ALEQYOXVXJKFOM-JHJAVHFJSA-N CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1OC2=CC=C3C=CC(=O)OC3=C2C1O InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14?,15+,16-,18?,19+/m1/s1 9-hydroxy-8-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one 424.4 131751538 BXGC0006168 (E)-2-Butenal C4H6O MLUCVPSAIODCQM-IHWYPQMZSA-N C\C=C/C=O InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2- (2Z)-but-2-enal 70.09 643950 BXGC0006169 2-Pentanone C5H10O XNLICIUVMPYHGG-UHFFFAOYSA-N CCCC(C)=O InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 pentan-2-one 86.13 7895 PNH CHEMBL45345 BXGC0006170 Benzenepropanenitrile C9H9N ACRWYXSKEHUQDB-UHFFFAOYSA-N N#CCCC1=CC=CC=C1 InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 3-phenylpropanenitrile 131.17 12581 BXGC0006171 Propyl acetate C5H10O2 YKYONYBAUNKHLG-UHFFFAOYSA-N CCCOC(C)=O InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 propyl acetate 102.13 7997 DB01670 4PA CHEMBL44857 BXGC0006172 1-Propanethiol C3H8S SUVIGLJNEAMWEG-UHFFFAOYSA-N CCCS InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 propane-1-thiol 76.16 7848 XL3 CHEMBL1236818 BXGC0006173 Styrene C8H8 PPBRXRYQALVLMV-UHFFFAOYSA-N C=CC1=CC=CC=C1 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 ethenylbenzene 104.15 7501 SYN CHEMBL285235 BXGC0006174 4-Hydroxybenzyl alcohol C7H8O2 BVJSUAQZOZWCKN-UHFFFAOYSA-N OCC1=CC=C(O)C=C1 InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 4-(hydroxymethyl)phenol 124.14 125 50177408 CHEMBL202132 BXGC0006175 4-Methoxybenzyl alcohol C8H10O2 MSHFRERJPWKJFX-UHFFFAOYSA-N COC1=CC=C(CO)C=C1 InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3 (4-methoxyphenyl)methanol 138.16 7738 CHEMBL294431 BXGC0006176 alpha-Hydrojuglone 4-O-b-D-glucoside C16H18O8 LASMTIIWUCJLEH-UHFFFAOYSA-N OCC1OC(OC2=C3C(O)=CC=CC3=C(O)C=C2)C(O)C(O)C1O InChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-4-8(18)7-2-1-3-9(19)12(7)10/h1-5,11,13-22H,6H2 2-[(4,8-dihydroxynaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 338.31 78190001 BXGC0006177 Ipomeanine C9H10O3 VUENWDJSJYJARL-UHFFFAOYSA-N CC(=O)CCC(=O)C1=COC=C1 InChI=1S/C9H10O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6H,2-3H2,1H3 1-(furan-3-yl)pentane-1,4-dione 166.17 100689 BXGC0006178 2-Furanmethanol C5H6O2 XPFVYQJUAUNWIW-UHFFFAOYSA-N OCC1=CC=CO1 InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 furan-2-ylmethanol 98.1 7361 CHEMBL308187 BXGC0006179 Furfuryl acetate C7H8O3 CKOYRRWBOKMNRG-UHFFFAOYSA-N CC(=O)OCC1=CC=CO1 InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 furan-2-ylmethyl acetate 140.14 12170 CHEMBL1522321 BXGC0006180 2-(Methoxymethyl)furan C6H8O2 GANSPRKOWQQXPE-UHFFFAOYSA-N COCC1=CC=CO1 InChI=1S/C6H8O2/c1-7-5-6-3-2-4-8-6/h2-4H,5H2,1H3 2-(methoxymethyl)furan 112.13 61661 BXGC0006181 Pyropheophytin b C53H70N4O4 VLMUKTSQARJLRE-QBURMFOASA-N CCCCCC(C)CCCC(C)CC(C)C\C(C)=C/COC(=O)CCC1C(C)C2=N\C\1=C1\CC(=O)C3=C1NC(\C=C1/N=C(/C=C4\N/C(=C\2)C(C)=C4C=C)C(C=O)=C1CC)=C3C InChI=1S/C53H70N4O4/c1-11-14-15-17-31(4)18-16-19-32(5)24-34(7)25-33(6)22-23-61-50(60)21-20-40-36(9)44-27-43-35(8)38(12-2)46(54-43)29-48-42(30-58)39(13-3)47(55-48)28-45-37(10)51-49(59)26-41(52(40)56-44)53(51)57-45/h12,22,27-32,34,36,40,54,57H,2,11,13-21,23 (2E)-3,5,7,11-tetramethylhexadec-2-en-1-yl 3-{16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.11?,13.11?,1?.02,?]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoate 827.15 BXGC0006182 Caryoptosidic acid C16H24O11 WAXHVHOTAZULHY-UHFFFAOYSA-N CC1(O)C(O)CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O InChI=1S/C16H24O11/c1-16(24)8(18)2-5-6(13(22)23)4-25-14(9(5)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4-5,7-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23) 6,7-dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid 392.36 131751540 BXGC0006183 L-Cystine C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N NC(CSSCC(N)C(O)=O)C(O)=O InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) (2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}propanoic acid 240.3 595 86199 CHEMBL366563 BXGC0006184 3-Aminopropanenitrile C3H6N2 AGSPXMVUFBBBMO-UHFFFAOYSA-N NCCC#N InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 3-aminopropanenitrile 70.09 1647 CHEMBL1618272 BXGC0006185 N-Benzoylaspartic acid C11H11NO5 DJLTZJGULPLVOA-UHFFFAOYSA-N OC(=O)CC(NC(=O)C1=CC=CC=C1)C(O)=O InChI=1S/C11H11NO5/c13-9(14)6-8(11(16)17)12-10(15)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,15)(H,13,14)(H,16,17) 2-(phenylformamido)butanedioic acid 237.21 95664 CHEMBL1207024 BXGC0006186 L-Aspartic acid C4H7NO4 CKLJMWTZIZZHCS-REOHCLBHSA-N N[C@@H](CC(O)=O)C(O)=O InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 (2S)-2-aminobutanedioic acid 133.1 5960 DB00128 ASP 18125 CHEMBL274323 BXGC0006187 2-Aminoheptanedioic acid C7H13NO4 JUQLUIFNNFIIKC-UHFFFAOYSA-N NC(CCCCC(O)=O)C(O)=O InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12) 2-aminoheptanedioic acid 175.18 101122 50052549 CHEMBL111050 BXGC0006188 Gondoic acid C20H38O2 BITHHVVYSMSWAG-KTKRTIGZSA-N CCCCCCCC\C=C/CCCCCCCCCC(O)=O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9- (11Z)-icos-11-enoic acid 310.51 5282768 BXGC0006189 z2-Tocopherol C28H48O2 WZVWUSABZGIQJZ-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C=C2O1 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)27(29)23(5)19-26(25)30-28/h19-22,29H,8-18H2,1-7H3 2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol 416.68 9823230 BXGC0006190 eta-Tocopherol C27H46O2 PZZKGQBMBVYPGR-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C=C(C)C(O)=C2 InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)23(5)18-26(24)29-27/h18-22,28H,7-17H2,1-6H3 2,7-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol 402.65 9887390 BXGC0006191 5-Methoxyseselin C15H14O4 ZNMRQYJUVCXNGK-UHFFFAOYSA-N COC1=CC2=C(C=CC(C)(C)O2)C2=C1C=CC(=O)O2 InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3 5-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one 258.27 290897 50008732 CHEMBL479894 BXGC0006192 Seselin C14H12O3 QUVCQYQEIOLHFZ-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C1=C(C=CC(=O)O1)C=C2 InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3 8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one 228.25 68229 50361397 CHEMBL71358 BXGC0006193 Ellagic acid C14H6O8 AFSDNFLWKVMVRB-UHFFFAOYSA-N OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 302.19 5281855 DB08846 REF 4078 CHEMBL6246 BXGC0006194 Ellagic acid 2-(6-glucosylglucoside) C26H26O18 FHIYBTOOLROABN-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3=C(O)C4=C5C(=C3)C(=O)OC3=C5C(=CC(O)=C3O)C(=O)O4)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2 6,7,14-trihydroxy-13-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 626.47 73981613 BXGC0006195 Fraxidin C11H10O5 QNFBKOHHLAWWTC-UHFFFAOYSA-N COC1=C(OC)C(O)=C2OC(=O)C=CC2=C1 InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3 8-hydroxy-6,7-dimethoxy-2H-chromen-2-one 222.19 3083616 50428430 CHEMBL2334351 BXGC0006196 Violet alcohol C9H16O AMXYRHBJZOVHOL-KPDBFRNYSA-N CC\C=C/CC\C=C/CO InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7- (2Z,6Z)-nona-2,6-dien-1-ol 140.22 92450317 BXGC0006197 1-Octanol C8H18O KBPLFHHGFOOTCA-UHFFFAOYSA-N CCCCCCCCO InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 octan-1-ol 130.23 957 OC9 CHEMBL26215 BXGC0006198 Citric acid C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(=O)CC(O)(CC(O)=O)C(O)=O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) 2-hydroxypropane-1,2,3-tricarboxylic acid 192.12 311 DB04272 CIT 14672 CHEMBL1261 BXGC0006199 L-2,4-Diaminobutanoic acid C4H10N2O2 OGNSCSPNOLGXSM-VKHMYHEASA-N NCC[C@H](N)C(O)=O InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 (2S)-2,4-diaminobutanoic acid 118.13 134490 DB03817 DAB 92987 CHEMBL321357 BXGC0006200 Dimethylamine C2H7N ROSDSFDQCJNGOL-UHFFFAOYSA-N CNC InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 dimethylamine 45.08 674 DMN 50416497 CHEMBL120433 BXGC0006201 Glyceollin IV C21H22O5 WOKIXZBYDPTMJD-UHFFFAOYSA-N COC1=CC2=C(C=C1CC=C(C)C)C1OC3=C(C=CC(O)=C3)C1(O)CO2 InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3 5-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-10,14-diol 354.4 5317742 BXGC0006202 Lippioside I C25H30O13 QCPZTWAULZJVIK-QPJJXVBHSA-N CC1(O)C(O)CC2C1C(OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)OC=C2C(O)=O InChI=1S/C25H30O13/c1-25(34)16(27)8-13-14(22(32)33)9-36-23(18(13)25)38-24-21(31)20(30)19(29)15(37-24)10-35-17(28)7-4-11-2-5-12(26)6-3-11/h2-7,9,13,15-16,18-21,23-24,26-27,29-31,34H,8,10H2,1H3,(H,32,33)/b7-4+ 6,7-dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid 538.5 131751541 BXGC0006203 Methylarbutin C13H18O7 SIXFVXJMCGPTRB-UHFFFAOYSA-N COC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C13H18O7/c1-18-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3 2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol 286.28 380510 CHEMBL1969163 BXGC0006204 D-Glycero-D-manno-octulose C8H16O8 HYWDXGGHANXDIV-UHFFFAOYSA-N OCC(O)C1OC(O)(CO)C(O)C(O)C1O InChI=1S/C8H16O8/c9-1-3(11)6-4(12)5(13)7(14)8(15,2-10)16-6/h3-7,9-15H,1-2H2 6-(1,2-dihydroxyethyl)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 240.21 18618152 BXGC0006205 N-Acetylhistamine C14H22N6O2 YGZLECLYVAYZKA-UHFFFAOYSA-N CC(=O)NCCC1=CN=CN1.CC(=O)NCCC1=CNC=N1 InChI=1S/2C7H11N3O/c2*1-6(11)9-3-2-7-4-8-5-10-7/h2*4-5H,2-3H2,1H3,(H,8,10)(H,9,11) N-[2-(1H-imidazol-5-yl)ethyl]acetamide 306.36 BXGC0006206 Histamine C10H18N6 CLIIFKDZHSLNHY-UHFFFAOYSA-N NCCC1=CN=CN1.NCCC1=CNC=N1 InChI=1S/2C5H9N3/c2*6-2-1-5-3-7-4-8-5/h2*3-4H,1-2,6H2,(H,7,8) 2-(1H-imidazol-4-yl)ethan-1-amine 222.29 20162724 BXGC0006207 L-Coprine C8H14N2O4 OEEZRBUCLFMTLD-UHFFFAOYSA-N NC(CCC(O)=NC1(O)CC1)C(O)=O InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13) 2-amino-4-[(1-hydroxycyclopropyl)-C-hydroxycarbonimidoyl]butanoic acid 202.21 4479242 BXGC0006208 L-2-Amino-3-(1-pyrazolyl)propanoic acid C6H9N3O2 PIGOPELHGLPKLL-UHFFFAOYSA-N NC(CN1C=CC=N1)C(O)=O InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11) 2-amino-3-(1H-pyrazol-1-yl)propanoic acid 155.15 119630 BXGC0006209 Lippioside II C25H30O14 YHZBVXGYEGLXCQ-HWKANZROSA-N CC1(O)C(O)CC2C1C(OC1OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C1O)OC=C2C(O)=O InChI=1S/C25H30O14/c1-25(35)16(28)7-11-12(22(33)34)8-37-23(18(11)25)39-24-21(32)20(31)19(30)15(38-24)9-36-17(29)5-3-10-2-4-13(26)14(27)6-10/h2-6,8,11,15-16,18-21,23-24,26-28,30-32,35H,7,9H2,1H3,(H,33,34)/b5-3+ 1-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid 554.5 131751542 BXGC0006210 Mammeisin C25H26O5 JIFOADIANOIMSK-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(3-methylbutanoyl)-4-phenyl-2H-chromen-2-one 406.47 5281419 CHEMBL194485 BXGC0006211 5,6-Dihydro-5-hydroxy-6-methyl-2H-pyran-2-one C14H12O3 DKKJNZYHGRUXBS-BQYQJAHWSA-N COC1=CC(=O)OC(\C=C\C2=CC=CC=C2)=C1 InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ 4-methoxy-6-[(E)-2-phenylethenyl]-2H-pyran-2-one 228.24 5273621 CHEMBL254218 BXGC0006212 Hypericin C30H16O8 BTXNYTINYBABQR-UHFFFAOYSA-N CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C=C(O)C4=C5C3=C12 InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3 5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.12,1?.03,?.0?,2?.01?,2?.021,2?.01?,2?]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione 504.44 DB13014 50060874 CHEMBL286494 BXGC0006213 Psoralen C11H6O3 ZCCUUQDIBDJBTK-UHFFFAOYSA-N O=C1OC2=CC3=C(C=CO3)C=C2C=C1 InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H 7H-furo[3,2-g]chromen-7-one 186.17 6199 50331544 CHEMBL164660 BXGC0006214 Benzyl thiocyanate C8H7NS ABNDFSOIUFLJAH-UHFFFAOYSA-N N#CSCC1=CC=CC=C1 InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 (benzylsulfanyl)carbonitrile 149.21 18170 50073737 CHEMBL2251721 BXGC0006215 4-Methyl-2-oxopentanoic acid C6H10O3 BKAJNAXTPSGJCU-UHFFFAOYSA-N CC(C)CC(=O)C(O)=O InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) 4-methyl-2-oxopentanoic acid 130.14 70 DB03229 COI CHEMBL445647 BXGC0006216 Sulforaphane C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 1-isothiocyanato-4-methanesulfinylbutane 177.29 5350 50073654 CHEMBL48802 BXGC0006217 Mammea B/AC C21H26O5 HDHKEYMZRICGLG-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(CC=C(C)C)=C2OC(=O)C=C(CCC)C2=C1O InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-14(10-9-12(3)4)19(24)18(15(22)8-6-2)20(25)17(13)21/h9,11,24-25H,5-8,10H2,1-4H3 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-propyl-2H-chromen-2-one 358.43 44546134 CHEMBL453875 BXGC0006218 L,L-Cyclo(leucylprolyl) C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N CC(C)CC1NC(=O)C2CCCN2C1=O InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) 3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione 210.27 102892 BXGC0006219 Ergosterol C28H44O DNVPQKQSNYMLRS-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+ (2R,5S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-7,9-dien-5-ol 396.65 5319551 CHEMBL1512075 BXGC0006220 Ligustilide C12H14O2 IQVQXVFMNOFTMU-DHZHZOJOSA-N CCC\C=C1\OC(=O)C2=C1CCC=C2 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8+ (3E)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one 190.24 5877292 BXGC0006221 1-Butanol C4H10O LRHPLDYGYMQRHN-UHFFFAOYSA-N CCCCO InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 butan-1-ol 74.12 263 DB02145 1BO 36173 CHEMBL14245 BXGC0006222 Auranetin C20H20O7 DGNOHOXRWCCDLK-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=CC(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)16-19(25-4)15(21)13-10-14(23-2)18(24-3)20(26-5)17(13)27-16/h6-10H,1-5H3 3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 372.37 10643 BXGC0006223 Egonol C19H18O5 VOLZBKQSLGCZGC-UHFFFAOYSA-N COC1=CC(CCCO)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1 InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3 3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol 326.34 485186 50327911 CHEMBL470981 BXGC0006224 Egonol glucoside C25H28O10 RAMYDZNQLYKTGB-UHFFFAOYSA-N COC1=CC(CCCOC2OC(CO)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1 InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3 2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 488.48 14018771 BXGC0006225 Egonol gentiobioside C31H38O15 NBGJGWFIDMDCAW-UHFFFAOYSA-N COC1=CC(CCCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1 InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3 2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 650.62 74960882 BXGC0006226 (Z,Z)-11,14-Eicosadienoic acid C20H36O2 XSXIVVZCUAHUJO-AVQMFFATSA-N CCCCC\C=C\C\C=C\CCCCCCCCCC(O)=O InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6+,10-9+ (11Z,14Z)-icosa-11,14-dienoic acid 308.5 5282805 BXGC0006227 Lignocerane C24H50 POOSGDOYLQNASK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3 tetracosane 338.65 12592 CHEMBL4172502 BXGC0006228 Tetradecanal C14H28O UHUFTBALEZWWIH-UHFFFAOYSA-N CCCCCCCCCCCCCC=O InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h14H,2-13H2,1H3 tetradecanal 212.37 31291 CHEMBL2228569 BXGC0006229 Tridecane C13H28 IIYFAKIEWZDVMP-UHFFFAOYSA-N CCCCCCCCCCCCC InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3 tridecane 184.36 12388 TRD CHEMBL135694 BXGC0006230 Ethyl 10-undecenoate C13H24O2 FXNFFCMITPHEIT-UHFFFAOYSA-N CCOC(=O)CCCCCCCCC=C InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3 ethyl undec-10-enoate 212.33 12729 CHEMBL3182950 BXGC0006231 (S)-10-Nonacosanol C29H60O CPGCVOVWHCWVTP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCC InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3 nonacosan-10-ol 424.79 25240035 BXGC0006232 Nonadecane C19H40 LQERIDTXQFOHKA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 nonadecane 268.52 12401 BXGC0006233 1,28-Octacosanediol C28H58O2 MOGIDESHHYPDTP-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C28H58O2/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30/h29-30H,1-28H2 octacosane-1,28-diol 426.76 54082727 BXGC0006234 (Z)-Methyl isoeugenol C11H14O2 NNWHUJCUHAELCL-PLNGDYQASA-N COC1=C(OC)C=C(\C=C/C)C=C1 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4- 1,2-dimethoxy-4-[(1Z)-prop-1-en-1-yl]benzene 178.23 1549045 CHEMBL1164609 BXGC0006235 Nb-Methyltetrahydroharmol C13H16N2O AGILGFCOHSGLIT-UHFFFAOYSA-N CC1N(C)CCC2=C1NC1=C2C=CC(O)=C1 InChI=1S/C13H16N2O/c1-8-13-11(5-6-15(8)2)10-4-3-9(16)7-12(10)14-13/h3-4,7-8,14,16H,5-6H2,1-2H3 1,2-dimethyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-7-ol 216.28 14219281 BXGC0006236 Asperagenin C27H44O5 ILVZNZHXRYGRGV-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)(O)CO1 InChI=1S/C27H44O5/c1-15-23-22(32-27(15)10-9-24(2,30)14-31-27)13-19-17-12-21(29)20-11-16(28)5-7-25(20,3)18(17)6-8-26(19,23)4/h15-23,28-30H,5-14H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-5,16',19'-triol 448.64 71435521 BXGC0006237 1,3,11-Tridecatriene-5,7,9-triyne C13H10 KAGUESUDHDXNCN-XGXWUAJZSA-N C\C=C/C#CC#CC#C\C=C\C=C InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4-,7-5+ (3E,11Z)-trideca-1,3,11-trien-5,7,9-triyne 166.22 6442567 BXGC0006238 9,10,18-Trihydroxyoctadecanoic acid C18H36O5 OISFHODBOQNZAG-UHFFFAOYSA-N OCCCCCCCCC(O)C(O)CCCCCCCC(O)=O InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23) 9,10,18-trihydroxyoctadecanoic acid 332.48 5282938 BXGC0006239 11-Eicosenoic acid C20H38O2 BITHHVVYSMSWAG-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCCCC(O)=O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22) icos-11-enoic acid 310.51 142770 BXGC0006240 Ricinoleic acid C18H34O3 WBHHMMIMDMUBKC-XFXZXTDPSA-N CCCCCCC(O)C\C=C/CCCCCCCC(O)=O InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9- (9Z)-12-hydroxyoctadec-9-enoic acid 298.46 5282942 BXGC0006241 Glycerol 1,3-di-(9Z,12Z-octadecadienoate) 2-(9Z-octadecenoate) C57H100O6 UDQCIYKUZOQISE-SIBCJXFASA-N CCCCCCCC\C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C\C\C=C\CCCCC)COC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3/b19- 2-[(9E)-octadec-9-enoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl (9E,12E)-octadeca-9,12-dienoate 881.4 15607287 BXGC0006242 5-Isothiocyanato-1-pentene C6H9NS DBISBKDNOKIADM-UHFFFAOYSA-N C=CCCCN=C=S InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2 5-isothiocyanatopent-1-ene 127.21 87436 50104734 CHEMBL3593943 BXGC0006243 Piperidine C5H11N NQRYJNQNLNOLGT-UHFFFAOYSA-N C1CCNCC1 InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 piperidine 85.15 8082 PIP 50026449 CHEMBL15487 BXGC0006244 Methylenebutanedioic acid C5H6O4 LVHBHZANLOWSRM-UHFFFAOYSA-N OC(=O)CC(=C)C(O)=O InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) 2-methylidenebutanedioic acid 130.1 811 ITN 50036216 CHEMBL359159 BXGC0006245 Allantoic acid C4H8N4O4 NUCLJNSWZCHRKL-UHFFFAOYSA-N NC(=O)NC(NC(N)=O)C(O)=O InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) 2,2-bis(carbamoylamino)acetic acid 176.13 203 BXGC0006246 N-Methylbenzylamine C8H11N RIWRFSMVIUAEBX-UHFFFAOYSA-N CNCC1=CC=CC=C1 InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 benzyl(methyl)amine 121.18 7669 271 CHEMBL1338 BXGC0006247 N,N-Dimethylbenzylamine C9H13N XXBDWLFCJWSEKW-UHFFFAOYSA-N CN(C)CC1=CC=CC=C1 InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 benzyldimethylamine 135.21 7681 CHEMBL45591 BXGC0006248 Reticulatain 2 C37H68O5 VVRFLFPCWOLOIF-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(COCCCCCCCCCCCCCCCCC2=CC(C)OC2=O)O1 InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-35(38)36-28-27-34(42-36)31-40-29-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-33-30-32(2)41-37(33)39/h30,32,34-36,38H,3-29,31H2,1-2H3 3-(16-{[5-(1-hydroxyundecyl)oxolan-2-yl]methoxy}hexadecyl)-5-methyl-2,5-dihydrofuran-2-one 592.93 131751543 BXGC0006249 1-Methoxyspirobrassinin C12H12N2O2S2 HXTLALYTXJCGLD-UHFFFAOYSA-N CON1C(=O)C2(CN=C(SC)S2)C2=CC=CC=C12 InChI=1S/C12H12N2O2S2/c1-16-14-9-6-4-3-5-8(9)12(10(14)15)7-13-11(17-2)18-12/h3-6H,7H2,1-2H3 1-methoxy-5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-one 280.37 11425998 BXGC0006250 Tuberoside D C45H74O17 PTMUTMGEBGQTEJ-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C45H74O17/c1-18-9-12-45(55-17-18)19(2)30-28(62-45)14-25-23-8-7-22-13-27(26(47)15-44(22,6)24(23)10-11-43(25,30)5)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 887.06 73020465 BXGC0006251 Tuberoside E C45H74O18 ZRLYJZWJVVMIHO-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-41-36(54)34(52)32(50)28(15-46)59-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)20(3)57-40/h18-42,46-55H,6-17H2,1-5H3 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 903.06 74029865 BXGC0006252 b-Chlorogenin 3-[4''-(2'''-glucosyl-3'''-xylosylglucosyl)galactoside] C50H82O23 WRRAISMCUAHXHF-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C50H82O23/c1-19-5-10-50(65-17-19)20(2)32-28(73-50)13-24-22-12-26(54)25-11-21(6-8-48(25,3)23(22)7-9-49(24,32)4)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)27(55)18-6 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-19'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)ox 1051.17 74193143 BXGC0006253 b-Chlorogenin 3-[4-(2-((3-glucosyl)glucosyl-3-xylosyl)-glucosyl)-galactoside] C56H92O28 GRTVHADQQMGAAO-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C56H92O28/c1-20-5-10-56(74-18-20)21(2)34-29(84-56)13-25-23-12-27(61)26-11-22(6-8-54(26,3)24(23)7-9-55(25,34)4)75-50-43(71)40(68)45(33(17-60)79-50)80-53-48(47(38(66)32(16-59)78-53)82-49-41(69)35(63)28(62)19-73-49)83-52-44(72)46(37(65)31(15-58)77-5 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-19'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6 1213.31 131751544 BXGC0006254 Neomacrostemonoside D C53H86O24 UMJXUWDTBAXFNN-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(COC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C53H86O24/c1-21-8-13-53(68-19-21)22(2)34-29(77-53)15-28-26-7-6-24-14-25(9-11-51(24,4)27(26)10-12-52(28,34)5)69-47-43(66)40(63)44(32(18-56)72-47)74-50-46(76-49-42(65)39(62)36(59)31(17-55)71-49)45(37(60)33(73-50)20-67-23(3)57)75-48-41(64)38(61)35(5 (6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxan-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl)methyl acetate 1107.24 73157189 BXGC0006255 Smilagenin 3-[2''-glucosyl-6''-arabinosylglucoside] C44H72O17 HHWRCNJOZBSQCB-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H72O17/c1-19-7-12-44(56-16-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)57-41-38(60-40-37(53)34(50)32(48)28(15-45)58-40)35(51)33(49)29(59-41)18-55-39-36(52)31(47)26(46)17-54-39/h19-41,45-53H,5-18H2,1-4H3 2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 873.03 73802022 BXGC0006256 Cordeauxione C14H12O7 HHMBLIVHBTZFJR-UHFFFAOYSA-N COC1=C(O)C(O)=C2C(=O)C(C(C)=O)=C(C)C(O)=C2C1=O InChI=1S/C14H12O7/c1-4-6(5(2)15)10(17)8-7(9(4)16)12(19)14(21-3)13(20)11(8)18/h16,18,20H,1-3H3 2-acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,5-dihydronaphthalene-1,5-dione 292.24 BXGC0006257 Sennoside F C44H38O23 WCXZMEMQOKTKSI-ODLWGOIJSA-N [H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C(O)=O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,3 (9R)-9-[(9S)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-3-[(carboxycarbonyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dih 934.76 131751545 BXGC0006258 Secoisolariciresinol C20H26O6 PUETUDUXMCLALY-UHFFFAOYSA-N COC1=CC(CC(CO)C(CO)CC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol 362.42 586372 CHEMBL476284 BXGC0006259 Isopimpinellin C13H10O5 DFMAXQKDIGCMTL-UHFFFAOYSA-N COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2 InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 4,9-dimethoxy-7H-furo[3,2-g]chromen-7-one 246.22 68079 50361386 CHEMBL140796 BXGC0006260 Glucocaffeic acid C15H18O9 OHEYCHKLBCPRLZ-DUXPYHPUSA-N OCC1OC(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+ (2E)-3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid 342.3 6148082 BXGC0006261 Isolariciresinol C20H24O6 OGFXBIXJCWAUCH-UHFFFAOYSA-N COC1=CC2=C(C=C1O)C(C(CO)C(CO)C2)C1=CC=C(O)C(OC)=C1 InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3 8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol 360.4 4177125 BXGC0006262 3-(3,4-Dimethoxyphenyl)-2-propenoic acid C11H12O4 HJBWJAPEBGSQPR-GQCTYLIASA-N COC1=C(OC)C=C(\C=C\C(O)=O)C=C1 InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid 208.21 717531 50341141 CHEMBL320295 BXGC0006263 Sennoside A C42H38O20 IPQVTOJGNYVQEO-KGFNBKMBSA-N [H][C@]1(C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O)[C@]1([H])C2=C(C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-5 (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carbo 862.74 73111 92481 CHEMBL2368547 BXGC0006264 Sennidin C C30H20O9 PXSKWUOTHDALDG-UHFFFAOYSA-N OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39) 9-[4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl]-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid 524.47 5321255 BXGC0006265 Furofoline C16H11NO3 ZFFUGPKCSIVPEI-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC=C1)C=C2O InChI=1S/C16H11NO3/c1-17-11-5-3-2-4-9(11)16(19)14-12(18)8-13-10(15(14)17)6-7-20-13/h2-8,18H,1H3 5-hydroxy-11-methyl-6H,11H-furo[2,3-c]acridin-6-one 265.26 5281842 BXGC0006266 Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] C41H64O17 NQKAYUABNWNCPK-UHFFFAOYSA-N CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1 InChI=1S/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1 4-{11-hydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 828.94 75072220 BXGC0006267 L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid C6H8N2O4 BDHFFHBFJUZSBF-UHFFFAOYSA-N NC(CN1OC(=O)C=C1)C(O)=O InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11) 2-amino-3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanoic acid 172.14 179423 BXGC0006268 S-Allylcysteine C6H11NO2S ZFAHNWWNDFHPOH-UHFFFAOYSA-N NC(CSCC=C)C(O)=O InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) 2-amino-3-(prop-2-en-1-ylsulfanyl)propanoic acid 161.22 98280 CHEMBL1592541 BXGC0006269 3-(Methylthio)alanine C4H9NO2S IDIDJDIHTAOVLG-UHFFFAOYSA-N CSCC(N)C(O)=O InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) (2R)-2-amino-3-(methylsulfanyl)propanoic acid 135.19 225710 BXGC0006270 S-Propyl-L-cysteine C6H13NO2S WAAGBMYUYFBZIW-UHFFFAOYSA-N CCCSCC(N)C(O)=O InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) 2-amino-3-(propylsulfanyl)propanoic acid 163.24 125198 BXGC0006271 L-Cysteine C3H7NO2S XUJNEKJLAYXESH-REOHCLBHSA-N N[C@@H](CS)C(O)=O InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 (2R)-2-amino-3-sulfanylpropanoic acid 121.16 5862 DB00151 CYS 50109609 CHEMBL863 BXGC0006272 D-2-Aminobutanoic acid C4H9NO2 QWCKQJZIFLGMSD-GSVOUGTGSA-N CC[C@@H](N)C(O)=O InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 (2R)-2-aminobutanoic acid 103.12 439691 DB04454 DBB CHEMBL553426 BXGC0006273 L-erythro-4-Hydroxyarginine C6H14N4O3 OPCBKDJCJYBGTQ-UHFFFAOYSA-N NC(CC(O)CNC(N)=N)C(O)=O InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10) 2-amino-5-carbamimidamido-4-hydroxypentanoic acid 190.2 4473082 BXGC0006274 erythro-5-Hydroxy-L-lysine C6H14N2O3 YSMODUONRAFBET-UHNVWZDZSA-N NC[C@H](O)CC[C@H](N)C(O)=O InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1 (2S,5R)-2,6-diamino-5-hydroxyhexanoic acid 162.19 3032849 LYZ 50260535 CHEMBL457104 BXGC0006275 L-Methionine C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N CSCC[C@H](N)C(O)=O InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 (2S)-2-amino-4-(methylsulfanyl)butanoic acid 149.21 6137 DB00134 MET 50142500 CHEMBL42336 BXGC0006276 Tigogenin C27H44O3 GMBQZIIUCVWOCD-MFRNJXNGSA-N [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16'-ol 416.64 99516 CHEMBL43871 BXGC0006277 (3beta,5alpha,6a)-Cholesta-8,14-diene-3,6-diol C27H44O2 CZXLHIZQQUJTND-UHFFFAOYSA-N CC(C)CCCC(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h10,17-19,21,24-25,28-29H,6-9,11-16H2,1-5H3 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),11-diene-5,8-diol 400.64 131751546 BXGC0006278 Stenocereol C28H46O2 BHMYRYNHHQYGTN-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)CC1C(O)C3 InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)21-11-14-28(6)23-17-25(30)24-16-20(29)10-13-26(24,4)22(23)12-15-27(21,28)5/h8,19-21,24-25,29-30H,7,9-17H2,1-6H3 2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-ene-5,8-diol 414.66 86035860 BXGC0006279 Physalin E C28H32O11 YFLAVJCREXGADP-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(C(O)CC5(O)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5 InChI=1S/C28H32O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-13(22)20(32)37-16)17-12(6-8-26(28,35)21(33)38-24)23(2)15(30)5-4-7-25(23,34)9-14(17)29/h4-5,12-14,16-18,29,34-35H,6-11H2,1-3H3 5,14,16-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacos-11-ene-4,10,22,29-tetrone 544.55 13962952 BXGC0006280 6-Deoxodolichosterone C28H48O4 YCYJLHFHRKUCQX-UHFFFAOYSA-N CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3 14-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-4,5-diol 448.68 13870426 BXGC0006281 Physalolactone C28H39ClO8 XCJUXWOCLLPHII-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C InChI=1S/C28H39ClO8/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-18(29)28(36)20(31)7-6-19(30)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-18,20-21,31,33-36H,8-13H2,1-5H3 6-(1-{8-chloro-6,7,11,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-4-en-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one 539.06 433866 CHEMBL1980753 BXGC0006282 14alpha-Hydroxyixocarpanolide C28H40O7 SPZVPSAUINZULS-UHFFFAOYSA-N CC1CC(OC(=O)C1C)C(C)(O)C1CCC2(O)C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C InChI=1S/C28H40O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)17-9-12-27(32)20-16(8-11-24(17,27)3)25(4)18(29)7-6-10-28(25,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,?.0?,1?.01?,1?]octadec-7-en-9-one 488.61 14605187 BXGC0006283 Thermophillin C8H8O4 RMMPZDDLWLALLJ-UHFFFAOYSA-N COC1=CC(=O)C(OC)=CC1=O InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 2,5-dimethoxycyclohexa-2,5-diene-1,4-dione 168.15 101405 CHEMBL465063 BXGC0006284 2-(4-Hydroxyphenyl)ethanol C8H10O2 YCCILVSKPBXVIP-UHFFFAOYSA-N OCCC1=CC=C(O)C=C1 InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 4-(2-hydroxyethyl)phenol 138.16 10393 YRL 50339585 CHEMBL53566 BXGC0006285 Dolichosterone C28H46O5 CYPKCRFYMBXYBU-UHFFFAOYSA-N CC(C)C(=C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H46O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14,16-21,23-26,30-33H,3,7-13H2,1-2,4-6H3 14-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 462.66 13870422 BXGC0006286 Ixocarpalactone B C28H38O8 RJARWAVNDSGUGC-UHFFFAOYSA-N CC1C(C)C2(OC1=O)OC1CC3C4CC5OC55C(O)C=CC(=O)C5(C)C4CCC3(C)C1C(C)(O)C2O InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3 7,8,18-trihydroxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.02,1?.0?,?.01?,1?.01?,21]docosane-6,2'-oxolan]-16-ene-5',15-dione 502.6 74821938 BXGC0006287 Physalin G C28H30O10 CGVBSJOSWAZUIF-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(CC(O)C5=CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5 InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3 5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacosa-11,13-diene-4,10,22,29-tetrone 526.53 42620981 BXGC0006288 Physalin L C28H32O10 CUSXWWXXAPEFHY-UHFFFAOYSA-N CC1C(=O)OC2CC1(C)C1C(=O)C3(O)OC11C2(C)OC(=O)C1(O)CCC1C3C(O)C=C2C=CCC(=O)C12C InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3 5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,?.03,1?.03,21.0?,1?.0?,1?]heptacosa-8,10-diene-13,19,24,27-tetrone 528.55 23597337 BXGC0006289 Physalin M C28H32O9 DRSSQOIGUIMEGX-UHFFFAOYSA-N CC1C(=O)OC2CC1(C)C1C(=O)C3(O)OC11C2(C)OC(=O)C1(O)CCC1C3CC=C2C=CCC(=O)C12C InChI=1S/C28H32O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5-6,8,13,15-16,18-19,33-34H,7,9-12H2,1-4H3 5,18-dihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,?.03,1?.03,21.0?,1?.0?,1?]heptacosa-8,10-diene-13,19,24,27-tetrone 512.55 15609522 BXGC0006290 Furcogenin 3-[2''-glucosyl-6''-arabinosylglucoside] C44H70O18 JNPONVQKBRADJJ-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H70O18/c1-18-7-10-44(57-15-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(47)43(24,30)4)58-41-38(61-40-37(54)34(51)32(49)27(14-45)59-40)35(52)33(50)28(60-41)17-56-39-36(53)31(48)25(46)16-55-39/h18-28,30-41,45-46,48-54H,5-17H 16'-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-10'-one 887.02 131751549 BXGC0006291 Scopoletin C10H8O4 RODXRVNMMDRFIK-UHFFFAOYSA-N COC1=C(O)C=C2OC(=O)C=CC2=C1 InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 7-hydroxy-6-methoxy-2H-chromen-2-one 192.17 5280460 50156693 CHEMBL71851 BXGC0006292 4-Deoxyphysalolactone C28H39ClO7 DSFWZSDSZFDOMA-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC(Cl)C4(O)CC=CC(=O)C4(C)C3CCC12C InChI=1S/C28H39ClO7/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-19(29)27(34)9-6-7-20(30)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-19,21,32-35H,8-14H2,1-5H3 6-(1-{8-chloro-7,11,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-4-en-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one 523.06 13743195 BXGC0006293 Physalin K C28H30O12 IRYOOASWRCIZCK-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(CC(O)C56OOC(C=C5)C(=O)C46C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5 InChI=1S/C28H30O12/c1-22-9-16-24(3)28-17(22)19(31)27(39-28,35-10-13(22)20(32)36-16)12-8-15(29)26-7-5-14(38-40-26)18(30)23(26,2)11(12)4-6-25(28,34)21(33)37-24/h5,7,11-17,29,34H,4,6,8-10H2,1-3H3 2,19-dihydroxy-13,16,23-trimethyl-6,10,17,26,27,30-hexaoxanonacyclo[23.2.2.1?,1?.1?,1?.01,23.0?,22.0?,13.011,1?.01?,1?]hentriacont-28-ene-9,18,24,31-tetrone 558.53 73816389 BXGC0006294 (3beta,4alpha,5alpha,24Z)-4-Methylstigmasta-8(14),24(28)-dien-3-ol C30H50O AKVZDXJZUDQNTI-UYOCIXKTSA-N C\C=C(\CCC(C)C1CCC2=C3CCC4C(C)C(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,19-21,24-25,27-28,31H,9-18H2,1-7H3/b22-8- 2,6,15-trimethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-10-en-5-ol 426.72 131751550 BXGC0006295 4-Acetoxy-3-geranylgeranyl-1,2-dihydroxybenzene C28H40O4 TVYGOMSIBBSIKO-DCVNSYBLSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC1=C(OC(C)=O)C=CC(O)=C1O InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16- 3,4-dihydroxy-2-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate 440.61 131751551 BXGC0006296 Norbadione A C35H18O15 NEAFOYGNZAYARY-TVUQKFFQSA-N OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC2=C3C(OC(=O)C3=C1)=C(O)C=C2C1=C(O)\C(OC1=O)=C(\C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1 InChI=1S/C35H18O15/c36-15-5-1-12(2-6-15)22(31(41)42)29-26(39)21(34(46)49-29)14-9-17-18(11-20(38)28-24(17)19(10-14)33(45)48-28)25-27(40)30(50-35(25)47)23(32(43)44)13-3-7-16(37)8-4-13/h1-11,36-40H,(H,41,42)(H,43,44)/b29-22-,30-23- 2-[(2Z)-4-{6-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.0?,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid 678.51 97047014 BXGC0006297 Ginsenoside III C48H80O19 UWGVFBVJCVDUPT-UHFFFAOYSA-N CC(=C)C(=O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C48H80O19/c1-21(2)23(52)10-16-48(8,67-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(59)34(56)27(20-51)64-43)66-41-38(60)35(57)32(54)25(18-49)62-41/h22,24-43,49-51,53-61H 6-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-2-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-1- 961.14 131751552 BXGC0006298 Morellinol C33H38O7 UWZMGTSPGQXAAP-ZDLGFXPLSA-N CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)CO)OC5(C)C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10- 12-hydroxy-19-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,20-trioxahexacyclo[15.4.1.02,1?.02,1?.0?,13.0?,11]docosa-4,6(11),9,12,15-pentaene-14,18-dione 546.65 131751553 BXGC0006299 Physalin D C28H32O11 DUGJJSWZRHBJJK-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(CC(O)C5(O)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5 InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3 5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacos-11-ene-4,10,22,29-tetrone 544.55 431071 CHEMBL1969989 BXGC0006300 5-Hydroxymethyl-2-furancarboxaldehyde C6H6O3 NOEGNKMFWQHSLB-UHFFFAOYSA-N OCC1=CC=C(O1)C=O InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 5-(hydroxymethyl)furan-2-carbaldehyde 126.11 237332 FUX CHEMBL185885 BXGC0006301 2-Methylfuran C5H6O VQKFNUFAXTZWDK-UHFFFAOYSA-N CC1=CC=CO1 InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 2-methylfuran 82.1 10797 CHEMBL1445555 BXGC0006302 Yuccagenin C27H42O4 ORXKASWXOVPKDV-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-ene-15',16'-diol 430.62 3777347 BXGC0006303 alpha-Solamarine C45H73NO16 RCTKRNCKOYYRIO-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2O)OC11CCC(C)CN1 InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-41-37(55)38(33(51)29(18-48)58-41)60-42-39(35(53)32(50)28(17-47)59-42)61-40-36(54)34(52)31(49)21(3)56-40/h6,19-21,23-42,46-55H,7-18H2,1 2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidin]-18-eneoxy}oxan-4-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 884.06 14428446 BXGC0006304 beta-Solamarine C45H73NO15 VTYQXQQQKWLGBA-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-41-37(54)35(52)38(29(18-47)58-41)59-42-39(34(51)32(49)22(4)56-42)60-40-36(53)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 868.06 14428444 BXGC0006305 Myricetin 3-galactoside C21H20O13 FOHXFLPXBUAOJM-MGMURXEASA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1 5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 480.38 5491408 CHEMBL462244 BXGC0006306 Myricetin C15H10O8 IKMDFBPHZNJCSN-UHFFFAOYSA-N OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1 InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 318.24 5281672 DB02375 MYC 15236 CHEMBL164 BXGC0006307 Myricetin 3'-glucoside C21H20O13 ZJYAVUPWMNHHEU-UHFFFAOYSA-N OCC1OC(OC2=CC(=CC(O)=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2 2-(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5,7-trihydroxy-4H-chromen-4-one 480.38 12302392 BXGC0006308 Myricetin 3-rhamnoside C21H20O12 DCYOADKBABEMIQ-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 464.38 5352000 CHEMBL1599224 BXGC0006309 Olitorin C35H52O14 KQBVSIZPUWODNU-UHFFFAOYSA-N CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3 7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecane-2-carbaldehyde 696.78 3587049 BXGC0006310 Vitamin D3 C27H44O QYSXJUFSXHHAJI-FWSOMWAYSA-N CC(C)CCCC(C)C1CCC2\C(CCCC12C)=C\C=C1/CC(O)CCC1=C InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+ (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol 384.64 5353527 CHEMBL1354424 BXGC0006311 delta7-Avenasterol C29H48O MCWVPSBQQXUCTB-RFOHPFAESA-N C\C=C(/C(C)C)CC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22?,23+,25?,26?,27?,28+,29-/m1/s1 (1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 23724574 BXGC0006312 Funkioside C C39H62O13 OBVNUYXMOLOYPW-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h5,18-19,21-36,40-46H,6-17H2,1-4H3 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 738.9 BXGC0006313 Cepharadione A C18H11NO4 RZIGKFTVXWUUCX-UHFFFAOYSA-N CN1C(=O)C(=O)C2=CC3=C(OCO3)C3=C2C1=CC1=CC=CC=C31 InChI=1S/C18H11NO4/c1-19-12-6-9-4-2-3-5-10(9)15-14(12)11(16(20)18(19)21)7-13-17(15)23-8-22-13/h2-7H,8H2,1H3 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,12,14,16,18-heptaene-9,10-dione 305.28 94577 CHEMBL235921 BXGC0006314 L-Theanine C7H14N2O3 DATAGRPVKZEWHA-UHFFFAOYSA-N CCN=C(O)CCC(N)C(O)=O InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12) (2S)-2-amino-4-(ethylcarbamoyl)butanoic acid 174.2 228398 CHEMBL4303298 BXGC0006315 L-Serine C3H7NO3 MTCFGRXMJLQNBG-UHFFFAOYSA-N NC(CO)C(O)=O InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) (2S)-2-amino-3-hydroxypropanoic acid 105.09 617 BXGC0006316 N-gamma-L-Glutamyl-L-methionine C10H18N2O5S RQNSKRXMANOPQY-UHFFFAOYSA-N CSCCC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17) (2S)-2-amino-4-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}butanoic acid 278.33 13894652 BXGC0006317 (3beta,5alpha)-3-Hydroxypregn-16-en-20-one C21H32O2 SFXPZLCQRZASKK-UHFFFAOYSA-N CC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-13-en-14-yl}ethan-1-one 316.48 537186 BXGC0006318 Ibervirin C5H9NS2 LDKSCZJUIURGMW-UHFFFAOYSA-N CSCCCN=C=S InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 1-isothiocyanato-3-(methylsulfanyl)propane 147.26 62351 50104731 CHEMBL3186484 BXGC0006319 Piperettine C19H21NO3 DLKOUKNODPCIHZ-UMYWTXKFSA-N O=C(\C=C\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1+,8-4+,9-5+ (2E,4E,6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one 311.37 10244953 CHEMBL324315 BXGC0006320 xi-3-Methyl-3-cyclohexen-1-ol C7H12O HKVFKEJBSWJQMU-UHFFFAOYSA-N CC1=CCCC(O)C1 InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h3,7-8H,2,4-5H2,1H3 3-methylcyclohex-3-en-1-ol 112.17 566300 BXGC0006321 N-(14-Methylhexadecanoyl)pyrrolidine C21H41NO VRAFLAJRBDTYBS-UHFFFAOYSA-N CCC(C)CCCCCCCCCCCCC(=O)N1CCCC1 InChI=1S/C21H41NO/c1-3-20(2)16-12-10-8-6-4-5-7-9-11-13-17-21(23)22-18-14-15-19-22/h20H,3-19H2,1-2H3 14-methyl-1-(pyrrolidin-1-yl)hexadecan-1-one 323.56 6430518 BXGC0006322 19-Methoxypomolic acid 3-arabinoside C36H58O8 ZCWVJVNYHGWIEF-UHFFFAOYSA-N COC(=O)C12CCC(C)C(C)(O)C1C1=CCC3C4(C)CCC(OC5OCC(O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)CC2 InChI=1S/C36H58O8/c1-20-11-16-36(30(40)42-8)18-17-33(5)21(28(36)35(20,7)41)9-10-24-32(4)14-13-25(31(2,3)23(32)12-15-34(24,33)6)44-29-27(39)26(38)22(37)19-43-29/h9,20,22-29,37-39,41H,10-19H2,1-8H3 methyl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 618.84 73211588 BXGC0006323 (3b,5b,22a,25R)-Furostane-22-methoxy-3,26-diol 3-[glucosyl-(1->2)-glucoside] 26-glucoside C46H78O19 FDASUPFDHLZNSK-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H 2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 935.1 74029732 BXGC0006324 Hordenine C10H15NO KUBCEEMXQZUPDQ-UHFFFAOYSA-N CN(C)CCC1=CC=C(O)C=C1 InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3 4-[2-(dimethylamino)ethyl]phenol 165.23 68313 CHEMBL505789 BXGC0006325 Candicine C11H18NO PTOJXIKSKSASRB-UHFFFAOYSA-O C[N+](C)(C)CCC1=CC=C(O)C=C1 InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1 [2-(4-hydroxyphenyl)ethyl]trimethylazanium 180.27 23135 73699 CHEMBL1186075 BXGC0006326 Imperatorin C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one 270.28 10212 50308719 CHEMBL453805 BXGC0006327 Pedunculagin C34H24O22 IYMHVUYNBVWXKH-UHFFFAOYSA-N OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2 7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaene-4,17,25,38-tetrone 784.54 492391 BXGC0006328 1-(4-Methylphenyl)ethanol C9H12O JESIHYIJKKUWIS-UHFFFAOYSA-N CC(O)C1=CC=C(C)C=C1 InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3 1-(4-methylphenyl)ethan-1-ol 136.19 10817 BXGC0006329 Thymine 2-desoxyriboside C10H14N2O5 IQFYYKKMVGJFEH-UHFFFAOYSA-N CC1=CN(C2CC(O)C(CO)O2)C(=O)N=C1O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16) 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione 242.23 1134 CHEMBL6497 BXGC0006330 Silenoside A C64H100O31 WTPMILJLGNKZSN-UHFFFAOYSA-N CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C1O InChI=1S/C64H100O31/c1-24-34(69)38(73)49(93-54-44(79)41(76)46(25(2)87-54)90-53-45(80)47(29(68)22-85-53)91-52-42(77)35(70)28(67)21-84-52)56(86-24)95-58(83)64-17-15-59(3,4)19-27(64)26-9-10-32-60(5)13-12-33(61(6,23-66)31(60)11-14-63(32,8)62(26,7)16-18-64)89- 6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b 1365.46 85230095 BXGC0006331 1-Octacosanol C28H58O CNNRPFQICPFDPO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3 octacosan-1-ol 410.76 68406 O8N CHEMBL1951714 BXGC0006332 (Z,Z)-9,12-Octadecadienoic acid C18H32O2 OYHQOLUKZRVURQ-IXWMQOLASA-N [H]\C(CCCCC)=C(/[H])C\C([H])=C(/[H])CCCCCCCC(O)=O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+ (9Z,12Z)-octadeca-9,12-dienoic acid 280.45 5282798 BXGC0006333 Methyl linoleate C19H34O2 WTTJVINHCBCLGX-QEFCTBRHSA-N CCCCC\C=C/C\C=C\CCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10+ methyl (9Z,12Z)-octadeca-9,12-dienoate 294.47 5462988 BXGC0006334 Ethyl (Z,Z)-9,12-octadecadienoate C20H36O2 FMMOOAYVCKXGMF-UONSLQGUSA-N CCCCC\C=C/C\C=C\CCCCCCCC(=O)OCC InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11+ ethyl (9E,12Z)-octadeca-9,12-dienoate 308.5 12363975 BXGC0006335 (E,E)-11,13-Octadecadien-9-ynoic acid C18H28O2 ONYHYSLZNLJFHX-MDAAKZFYSA-N CCCC\C=C\C=C/C#CCCCCCCCC(O)=O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-8H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7- (11Z,13E)-octadeca-11,13-dien-9-ynoic acid 276.41 131751554 BXGC0006336 1-Octadecanol C18H38O GLDOVTGHNKAZLK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCO InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 octadecan-1-ol 270.49 8221 CHEMBL24640 BXGC0006337 Petroselinic acid C18H34O2 CNVZJPUDSLNTQU-SEYXRHQNSA-N CCCCCCCCCCC\C=C/CCCCC(O)=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- octadec-6-enoic acid 282.46 5281125 CHEMBL3139878 BXGC0006338 Corticrocin C14H14O4 PXPBPRNNNVMUEY-GTLDOENYSA-N OC(=O)\C=C/C=C/C=C/C=C\C=C\C=C/C(O)=O InChI=1S/C14H14O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H,(H,15,16)(H,17,18)/b3-1-,4-2+,7-5+,8-6+,11-9-,12-10- (2Z,4E,6Z,8E,10E,12Z)-tetradeca-2,4,6,8,10,12-hexaenedioic acid 246.26 131751555 BXGC0006339 Decanal C10H20O KSMVZQYAVGTKIV-UHFFFAOYSA-N CCCCCCCCCC=O InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3 decanal 156.27 8175 8YP CHEMBL2228377 BXGC0006340 Glycerol 1-(9Z-octadecenoate) 2-hexadecanoate 3-octadecanoate C55H104O6 WRXCJQWYSUUELD-IMVLJIQESA-N CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25,27,52H,4-24,26,28-51H2,1-3H3/b27-25+ 2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl (9E)-octadec-9-enoate 861.41 13183958 BXGC0006341 Glycerol 1,2-dioctadecanoate 3-(9Z-octadecenoate) C57H108O6 YFFIQXNTTVSKJC-AZPGRJICSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25+ 2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate 889.46 5798023 BXGC0006342 (1R,2S)-Isocitric acid C6H8O7 ODBLHEXUDAPZAU-ZAFYKAAXSA-N O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1 (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid 192.12 5318532 ICT CHEMBL390356 BXGC0006343 Silenoside B C65H102O33 NJIPVRTTZILMPP-UHFFFAOYSA-N CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C65H102O33/c1-23-34(71)40(77)49(97-56-51(96-55-45(82)39(76)37(74)29(20-67)91-55)46(83)47(24(2)89-56)93-53-43(80)35(72)27(69)21-87-53)57(88-23)98-59(86)65-16-15-60(3,4)17-26(65)25-9-10-31-61(5)13-12-33(62(6,22-68)30(61)11-14-63(31,7)64(25,8)18-32( 6-({8a-[({4,5-dihydroxy-3-[(4-hydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8 1411.49 85279605 BXGC0006344 Silenoside C C70H110O37 CXYICQJQCAFDTE-UHFFFAOYSA-N CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C70H110O37/c1-24-36(77)43(84)53(105-61-54(104-59-46(87)41(82)39(80)30(19-71)98-59)48(89)50(25(2)97-61)101-57-44(85)37(78)28(74)21-94-57)62(96-24)107-64(93)70-16-15-65(3,4)17-27(70)26-9-10-33-66(5)13-12-35(67(6,23-73)32(66)11-14-68(33,7)69(26,8)18 6-({8a-[({4,5-dihydroxy-3-[(4-hydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8 1543.6 85263576 BXGC0006345 Agavoside A C33H52O9 NVCUAFIUMZCPGV-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3 5,7',9',13'-tetramethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-10'-one 592.76 4483033 BXGC0006346 Perulactone C30H46O7 ODRFODNLKCBNIK-UHFFFAOYSA-N CC1C(CC(O)C(C)(O)C2CCC3C4CC=C5CC(O)CC(OC(C)=O)C5(C)C4CCC23C)COC1=O InChI=1S/C30H46O7/c1-16-18(15-36-27(16)34)12-25(33)30(5,35)24-9-8-22-21-7-6-19-13-20(32)14-26(37-17(2)31)29(19,4)23(21)10-11-28(22,24)3/h6,16,18,20-26,32-33,35H,7-15H2,1-5H3 14-[2,3-dihydroxy-4-(4-methyl-5-oxooxolan-3-yl)butan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-3-yl acetate 518.68 433638 CHEMBL2005878 BXGC0006347 Ixocarpalactone A C28H40O8 PHBPDHFIJFLEGD-UHFFFAOYSA-N CC1C(C)C(=O)OC1C(O)C(C)(O)C1C(O)CC2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3 15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-4-en-3-one 504.61 327287 BXGC0006348 S-Propyl 1-propanesulfinothioate C6H14OS2 XPRZAEWSYWTDSQ-UHFFFAOYSA-N CCCSS(=O)CCC InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3 1-[(propane-1-sulfinyl)sulfanyl]propane 166.31 74761 50325647 CHEMBL1224166 BXGC0006349 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide C9H14O2S3 OBJCYMGLWKMJIK-ALCCZGGFSA-N C=CCSS\C=C/CS(=O)(=O)CC=C InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5- 3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene 250.4 88657773 BXGC0006350 Kaempferol 3-gentiobioside 7-rhamnoside C33H40O20 QFSDWLPMRWDFID-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 756.66 74428193 BXGC0006351 Vinaginsenoside R16 C47H80O17 GOHCSRAOXZPHFO-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-41-38(58)35(55)33(53)26(19-48)60-41)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 917.13 131751558 BXGC0006352 Vinaginsenoside R17 C47H80O17 SDGBHJVMUHVFOC-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OCC(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-40-37(57)32(52)25(51)21-59-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-42-39(36(56)34(54)27(20-49)61-42)63-41-38(58)35(55)33(53)26(19-48)60-41/h10,23-42,48-58H,9,11-21H2,1-8H 2-({4,5-dihydroxy-2-[(16-hydroxy-2,6,6,10,11-pentamethyl-14-{6-methyl-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 917.13 131751559 BXGC0006353 5alpha-Cholest-7-en-3-one C27H44O FLRPNSKUGCVRRB-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-one 384.64 27296 BXGC0006354 Withaperuvin F C28H38O8 YZKXYOSYQKJNOD-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC4OC5CC(=O)C(C)(C3CCC12C)C4(O)C5O InChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3 7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-7,16,17-trihydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.0?,?.012,1?]octadec-4-en-13-one 502.6 131751560 BXGC0006355 Cyclostenol C28H48O2 YYVUMXYSCXRWIL-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2(C)C3CC(O)C4CC(O)CCC44CC34CCC12C InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)21-10-11-26(5)24-16-23(30)22-15-20(29)9-12-27(22)17-28(24,27)14-13-25(21,26)4/h18-24,29-30H,6-17H2,1-5H3 12,16-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-6,9-diol 416.68 131751561 BXGC0006356 Physalin I C29H34O11 PKBKMEUABLQCJI-UHFFFAOYSA-N COC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O InChI=1S/C29H34O11/c1-23-11-18-25(3)29-19(23)20(32)28(40-29,37-12-15(23)21(33)38-18)14-10-17(31)27(36-4)8-5-6-16(30)24(27,2)13(14)7-9-26(29,35)22(34)39-25/h5-6,13-15,17-19,31,35H,7-12H2,1-4H3 5,15-dihydroxy-14-methoxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacos-11-ene-4,10,22,29-tetrone 558.57 131751562 BXGC0006357 Barogenin C27H42O4 GDKGOXUWEBGZBY-UHFFFAOYSA-N CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3 5-hydroxy-14-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-one 430.62 101688 BXGC0006358 1,8-Dihydroxy-3-hydroxymethylanthraquinone 1,8-di-O-b-D-glucoside C27H30O15 QMABOQTWWJKODW-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(CO)C=C2OC2OC(CO)C(O)C(O)C2O)C3=O)C(O)C(O)C1O InChI=1S/C27H30O15/c28-6-9-4-11-17(13(5-9)40-27-25(38)23(36)20(33)15(8-30)42-27)21(34)16-10(18(11)31)2-1-3-12(16)39-26-24(37)22(35)19(32)14(7-29)41-26/h1-5,14-15,19-20,22-30,32-33,35-38H,6-8H2 3-(hydroxymethyl)-1,8-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9,10-dihydroanthracene-9,10-dione 594.52 73157752 BXGC0006359 w-O-beta-D-Glucopyranosylaloeemodin C21H20O10 ASQHVCDULHERIH-UHFFFAOYSA-N OCC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3=O)C(O)C(O)C1O InChI=1S/C21H20O10/c22-6-13-17(26)19(28)20(29)21(31-13)30-7-8-4-10-15(12(24)5-8)18(27)14-9(16(10)25)2-1-3-11(14)23/h1-5,13,17,19-24,26,28-29H,6-7H2 1,8-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-9,10-dihydroanthracene-9,10-dione 432.38 53462441 BXGC0006360 5alpha-Androst-16-en-3-one C19H28O HFVMLYAGWXSTQI-UHFFFAOYSA-N CC12CCC3C(CCC4CC(=O)CCC34C)C1CC=C2 InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13,15-17H,4-8,10-12H2,1-2H3 2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-13-en-5-one 272.43 86705 BXGC0006361 Peposterol C29H48O STLJXSQSUAPXFX-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)=C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20,22-23,25-27,30H,7-10,12-18H2,1-6H3 14-(5-ethyl-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 5321504 BXGC0006362 Estrone C18H22O2 DNXHEGUUPJUMQT-CBZIJGRNSA-N [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 (1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5-trien-14-one 270.37 5870 DB00655 J3Z 17289 CHEMBL1405 BXGC0006363 alpha-Tocopherolquinone C29H50O3 LTVDFSLWFKLJDQ-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3 2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione 446.71 24205 CHEMBL1254448 BXGC0006364 Rhababerone C15H10O5 RLTYFLICIIZAKQ-UHFFFAOYSA-N CC1=CC2=C(C=C1O)C(=O)C1=C(O)C=CC(O)=C1C2=O InChI=1S/C15H10O5/c1-6-4-7-8(5-11(6)18)15(20)13-10(17)3-2-9(16)12(13)14(7)19/h2-5,16-18H,1H3 1,4,6-trihydroxy-7-methyl-9,10-dihydroanthracene-9,10-dione 270.24 12310964 BXGC0006365 Ferulic acid C10H10O4 KSEBMYQBYZTDHS-HYXAFXHYSA-N [H]\C(=C(/[H])C1=CC(OC)=C(O)C=C1)C(O)=O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3- (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 194.18 1548883 BXGC0006366 trans-Ferulic acid C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-N COC1=C(O)C=CC(\C=C\C(O)=O)=C1 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 194.18 445858 DB07767 FER 50214744 CHEMBL32749 BXGC0006367 Mangiferin C19H18O11 AEDDIBAIWPIIBD-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2 1,3,6,7-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one 422.34 5358385 115144 CHEMBL1329826 BXGC0006368 Formic acid CH2O2 BDAGIHXWWSANSR-UHFFFAOYSA-N OC=O InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) formic acid 46.03 284 DB01942 FMT CHEMBL116736 BXGC0006369 Phaseollinisoflavan C20H20O4 UUJBHSNXZMGYBT-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3 6-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2,2-dimethyl-2H-chromen-5-ol 324.37 4484952 BXGC0006370 2'-O-Methylphaseollinisoflavan C21H22O4 FHUJPAOFRVLFNQ-UHFFFAOYSA-N COC1=C(C=CC2=C1C=COC2(C)C)C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C21H22O4/c1-21(2)18-7-6-16(20(23-3)17(18)8-9-25-21)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3 3-(5-methoxy-1,1-dimethyl-1H-isochromen-6-yl)-3,4-dihydro-2H-1-benzopyran-7-ol 338.4 131751563 BXGC0006371 3'-Hydroxy-4'-methoxyglabridin C21H22O5 PPBISUGOQDBBEL-UHFFFAOYSA-N COC1=C(O)C(O)=C(C=C1)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1 InChI=1S/C21H22O5/c1-21(2)9-8-15-16(26-21)6-4-12-10-13(11-25-20(12)15)14-5-7-17(24-3)19(23)18(14)22/h4-9,13,22-23H,10-11H2,1-3H3 3-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-6-methoxybenzene-1,2-diol 354.4 10338211 BXGC0006372 Ergocalciferol C28H44O MECHNRXZTMCUDQ-RKHKHRCZSA-N CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol 396.65 5280793 DB00153 D2V CHEMBL1536 BXGC0006373 Withanolide A C28H38O6 DXWHOKCXBGLTMQ-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1CCC2C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,?.0?,1?.01?,1?]octadec-7-en-9-one 470.6 14236710 BXGC0006374 Agavoside G C62H102O33 IDJXJAJYEFRBPY-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CC(=O)C3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)44(76)50(33(17-65)89-57)91-58-49(81)52(93-56-47(79)41(73)37(69)23(3)85-56)51(34(18-66) 16-({5-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-7,9,13-trimethyl-6- 1375.45 131751564 BXGC0006375 Pollinastanol C28H48O HXQRIQXPGMPSRW-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(O)CCC44CC34CCC12C InChI=1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3 12,16-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 400.68 565570 BXGC0006376 Stigmasteryl glucoside C35H58O6 VWDLOXMZIGUBKM-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+ (2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 574.83 BXGC0006377 Stigmasteryl palmitate C45H78O2 OHLDETMXEXJUDZ-WCWDXBQESA-N CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+ 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl hexadecanoate 651.1 13828742 BXGC0006378 delta3,5-Deoxyneotigogenin C27H40O2 YEQBGJNMHDZXRG-HCDRJGBUSA-N [H][C@]1(C)CC[C@]2(O[C@H]3CC4C5CC=C6C=CCC[C@]6(C)C5CC[C@]4(C)[C@H]3[C@@H]2C)OC1 InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18-,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1 (2R,4'S,5S,7'S,8'R,9'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16',18'-diene 396.61 131751565 BXGC0006379 3-Hydroxystigmast-5-en-7-one C29H48O2 ICFXJOAKQGDRCT-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3 14-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-9-one 428.69 14779505 BXGC0006380 2-Deoxycastasterone C28H48O4 SBSXXCCMIWEPEE-UHFFFAOYSA-N CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3 14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 448.68 13475117 BXGC0006381 Spirotaccagenin C27H42O5 LAJZFNUUUUJYJR-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(O)(CO)CO1 InChI=1S/C27H42O5/c1-16-23-22(32-27(16)11-10-26(30,14-28)15-31-27)13-21-19-5-4-17-12-18(29)6-8-24(17,2)20(19)7-9-25(21,23)3/h4,16,18-23,28-30H,5-15H2,1-3H3 5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-ene-5,16'-diol 446.62 14539254 BXGC0006382 (+)-1-Methylpropyl 3-(methylthio)-2-propenyl disulfide C8H16S3 JNQZEVXCRPIXDB-AATRIKPKSA-N CCC(C)SSC\C=C\SC InChI=1S/C8H16S3/c1-4-8(2)11-10-7-5-6-9-3/h5-6,8H,4,7H2,1-3H3/b6-5+ 2-{[(2E)-3-(methylsulfanyl)prop-2-en-1-yl]disulfanyl}butane 208.41 88158913 BXGC0006383 (-)-1-Methylpropyl 1-propenyl disulfide C7H14S2 IOVUOUZQSDBAQN-GQCTYLIASA-N CCC(C)SS\C=C\C InChI=1S/C7H14S2/c1-4-6-8-9-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+ 2-[(1E)-prop-1-en-1-yldisulfanyl]butane 162.32 91704044 BXGC0006384 (3alpha,5alpha)-Androst-16-en-3-ol C19H30O KRVXMNNRSSQZJP-UHFFFAOYSA-N CC12CCC3C(CCC4CC(O)CCC34C)C1CC=C2 InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3 (1S,2S,5R,7S,10R,11S,15R)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-13-en-5-ol 274.44 556492 BXGC0006385 6-Deoxohomodolichosterone C29H50O4 GQSRIBUSVVSLSQ-FBCYGCLPSA-N C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3CCC4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3/b19-7+ 14-[(5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-4,5-diol 462.7 13870434 BXGC0006386 2,2-Dimethyloxirane C4H8O GELKGHVAFRCJNA-UHFFFAOYSA-N CC1(C)CO1 InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3 2,2-dimethyloxirane 72.11 11208 BXGC0006387 Lumequic acid C30H58O2 QXYCISFUJXCMSU-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCCCCCCCCCCCCCCCC(O)=O InChI=1S/C30H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h9-10H,2-8,11-29H2,1H3,(H,31,32)/b10-9+ (21E)-triacont-21-enoic acid 450.78 13132095 BXGC0006388 Cytidine 5'-triphosphate C9H16N3O14P3 PCDQPRRSZKQHHS-UHFFFAOYSA-N NC1=NC(=O)N(C=C1)C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18) ({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid 483.16 593 BXGC0006389 Rotenone C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 (1S,6R,13S)-16,17-dimethoxy-6-(prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.0?,?.01?,1?]henicosa-3,8,10,14(19),15,17-hexaen-12-one 394.42 6758 50135527 CHEMBL429023 BXGC0006390 Biphenyl C12H10 ZUOUZKKEUPVFJK-UHFFFAOYSA-N C1=CC=C(C=C1)C1=CC=CC=C1 InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H phenylbenzene 154.21 7095 BNL CHEMBL14092 BXGC0006391 Benzene C6H6 UHOVQNZJYSORNB-UHFFFAOYSA-N C1=CC=CC=C1 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H benzene 78.11 241 BNZ 50167939 CHEMBL277500 BXGC0006392 Benzyl benzoate C14H12O2 SESFRYSPDFLNCH-UHFFFAOYSA-N O=C(OCC1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 benzyl benzoate 212.24 2345 BZM 50134035 CHEMBL1239 BXGC0006393 (-)-1-(Methylthio)propyl 1-propenyl disulfide C7H14S3 IBBCARUEUHCYHK-GQCTYLIASA-N CCC(SC)SS\C=C\C InChI=1S/C7H14S3/c1-4-6-9-10-7(5-2)8-3/h4,6-7H,5H2,1-3H3/b6-4+ (1E)-1-{[1-(methylsulfanyl)propyl]disulfanyl}prop-1-ene 194.38 88159528 BXGC0006394 Americine C31H39N5O4 SBDJWBSJRCPRDV-PFONDFGASA-N CNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/b15-14- N-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide 545.67 5855402 BXGC0006395 Methoxatin C14H6N2O8 MMXZSJMASHPLLR-UHFFFAOYSA-N OC(=O)C1=CC2=C(N1)C1=C(N=C(C=C1C(O)=O)C(O)=O)C(=O)C2=O InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) 4,5-dioxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid 330.21 1024 DB03205 PQQ CHEMBL1235421 BXGC0006396 L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid C6H9NO4 GZOVEPYOCJWRFC-UHFFFAOYSA-N NC(C1CC1C(O)=O)C(O)=O InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11) 2-[amino(carboxy)methyl]cyclopropane-1-carboxylic acid 159.14 1271 BXGC0006397 Questinol C16H12O6 SNBGJGNOQURXCI-UHFFFAOYSA-N COC1=CC(O)=CC2=C1C(=O)C1=C(C=C(CO)C=C1O)C2=O InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3 1,6-dihydroxy-3-(hydroxymethyl)-8-methoxy-9,10-dihydroanthracene-9,10-dione 300.26 147621 BXGC0006398 Citreorosein C15H10O6 YQHZABGPIPECSQ-UHFFFAOYSA-N OCC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2 1,3,8-trihydroxy-6-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione 286.24 361512 50020376 CHEMBL290932 BXGC0006399 Cochliophilin A C16H10O5 NJIUXIXNVAHRDW-UHFFFAOYSA-N OC1=C2C(=O)C=C(OC2=CC2=C1OCO2)C1=CC=CC=C1 InChI=1S/C16H10O5/c17-10-6-11(9-4-2-1-3-5-9)21-12-7-13-16(20-8-19-13)15(18)14(10)12/h1-7,18H,8H2 9-hydroxy-6-phenyl-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 282.25 927642 CHEMBL364596 BXGC0006400 Diphenyl ether C12H10O USIUVYZYUHIAEV-UHFFFAOYSA-N O(C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H phenoxybenzene 170.21 7583 CHEMBL38934 BXGC0006401 Ptelatoside B C20H28O10 DIBOBJSTTKLQQV-UHFFFAOYSA-N CC1OC(OC2C(OC3=CC=C(C=C)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3 2-{[2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 428.43 13964509 BXGC0006402 Methyl phenyl sulfide C7H8S HNKJADCVZUBCPG-UHFFFAOYSA-N CSC1=CC=CC=C1 InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 (methylsulfanyl)benzene 124.2 7520 16R CHEMBL192899 BXGC0006403 Hydroxyanigorufone C19H12O3 HTELDEYOMOTOBI-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C2C(=O)C(O)=CC3=CC=CC(C=C1)=C23 InChI=1S/C19H12O3/c20-14-7-4-11(5-8-14)15-9-6-12-2-1-3-13-10-16(21)19(22)18(15)17(12)13/h1-10,20-21H 2-hydroxy-9-(4-hydroxyphenyl)-1H-phenalen-1-one 288.3 11471752 CHEMBL1165215 BXGC0006404 Neocnidilide C12H18O2 UPJFTVFLSIQQAV-UHFFFAOYSA-N CCCCC1OC(=O)C2=CCCCC12 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3 3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one 194.27 5018391 CHEMBL2165230 BXGC0006405 Ethyl oleate C20H38O2 LVGKNOAMLMIIKO-VAWYXSNFSA-N CCCCCCCC\C=C\CCCCCCCC(=O)OCC InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+ ethyl (9E)-octadec-9-enoate 310.51 5364430 BXGC0006406 5,6-Dihydro-6-pentyl-2H-pyran-2-one C10H16O2 NEDIAPMWNCQWNW-UHFFFAOYSA-N CCCCCC1CC=CC(=O)O1 InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3 6-pentyl-5,6-dihydro-2H-pyran-2-one 168.23 39914 CHEMBL1991946 BXGC0006407 4-[2,2'-Bithiophen-5-yl]-3-butyn-1-ol C12H10OS2 ASKPCVROMAYWEF-UHFFFAOYSA-N OCCC#CC1=CC=C(S1)C1=CC=CS1 InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2 4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol 234.34 440357 CHEMBL2252907 BXGC0006408 5-(4-Acetoxy-1-butynyl)-2,2'-bithiophene C14H12O2S2 KHPAKGUGOFYJNA-UHFFFAOYSA-N CC(=O)OCCC#CC1=CC=C(S1)C1=CC=CS1 InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3 4-[5-(thiophen-2-yl)thiophen-2-yl]but-3-yn-1-yl acetate 276.37 440356 BXGC0006409 Exaltolide C15H28O2 FKUPPRZPSYCDRS-UHFFFAOYSA-N O=C1CCCCCCCCCCCCCCO1 InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2 1-oxacyclohexadecan-2-one 240.38 235414 CHEMBL3560504 BXGC0006410 2-Methyl-2-buten-1-ol C5H10O NEJDKFPXHQRVMV-HWKANZROSA-N C\C=C(/C)CO InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+ (2E)-2-methylbut-2-en-1-ol 86.13 6433417 BXGC0006411 Acetoxyacetone C5H8O3 DBERHVIZRVGDFO-UHFFFAOYSA-N CC(=O)COC(C)=O InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3 2-oxopropyl acetate 116.12 11593 BXGC0006412 Bentonite AlH7MgNaOSi LCICRTCIJIVRKR-UHFFFAOYSA-N [H].O.[Na].[Mg].[Al].[SiH4] InChI=1S/Al.Mg.Na.H2O.H4Si.7H/h;;;1H2;1H4;;;;;;; alumane hydrate magnesium silane sodium hydrogen 125.42 BXGC0006413 Citbismine F C36H34N2O10 RHEWDZDNLMBJJF-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C(C3C(OC4=C3C3=C(C(O)=C4)C(=O)C4=C(N3C)C(O)=CC=C4)C(C)(C)O)=C(OC)C=C1N2C InChI=1S/C36H34N2O10/c1-36(2,44)35-27(25-22(48-35)14-19(40)24-30(25)38(4)28-15(32(24)42)9-8-10-18(28)39)26-21(46-6)13-17-23(33(26)43)31(41)16-11-12-20(45-5)34(47-7)29(16)37(17)3/h8-14,27,35,39-40,43-44H,1-7H3 2-[5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one 654.66 73193398 BXGC0006414 Niveusin C C20H26O7 WGVJNQGTZSPMCY-GEYOPIBESA-N C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(C)=C/[C@@H]2OC(=O)C(=C)[C@H]12 InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15-,16-,19+,20-/m0/s1 (1R,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate 378.42 BXGC0006415 Hydroxyisonobilin C20H26O6 SDFKKMBWIQKUOQ-RXDMEISQSA-N C\C=C(\C)C(=O)OC1CC(=C)C(O)CC(O)\C(C)=C/C2OC(=O)C(=C)C12 InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6,8,14-18,21-22H,3,5,7,9H2,1-2,4H3/b10-6-,12-8- 7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate 362.42 131751567 BXGC0006416 Fabatin C18H28N2O4S PYHRZPFZZDCOPH-QXGOIDDHSA-N OS(O)(=O)=O.[H][C@@](C)(N)CC1=CC=CC=C1.[H][C@@](C)(N)CC1=CC=CC=C1 InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1 bis((2S)-1-phenylpropan-2-amine); sulfuric acid 368.49 5825 CHEMBL3544971 BXGC0006417 MBP 1 C12H14O4 YZBOVSFWWNVKRJ-UHFFFAOYSA-N CCCCOC(=O)C1=CC=CC=C1C(O)=O InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14) 2-(butoxycarbonyl)benzoic acid 222.24 8575 CHEMBL2447930 BXGC0006418 Lycoperoside D C39H65NO12 KNFKROLCBJOHLX-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 InChI=1S/C39H65NO12/c1-18-7-12-39(40-15-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(47)31(45)34(27(17-42)50-35)51-36-32(46)30(44)29(43)26(16-41)49-36/h18-36,40-47H,5-17H2,1-4H3 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidine]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 739.93 76516797 BXGC0006419 (23R)-Acetoxytomatine C52H85NO23 POWISKNFFRUCCW-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11NCC(C)CC1OC(C)=O InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59) 16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]ic 1092.22 131751568 BXGC0006420 Grifola frandosa Lectin C6H11FO5 ATMYEINZLWEOQU-DVKNGEFBSA-N [H][C@@]1(O)[C@@]([H])(O)[C@@]([H])(F)O[C@]([H])(CO)[C@@]1([H])O InChI=1S/C6H11FO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 (2R,3R,4S,5S,6R)-2-fluoro-6-(hydroxymethyl)oxane-3,4,5-triol 182.15 444915 GLF BXGC0006421 Gliadin C29H41N7O9 HZWWPUTXBJEENE-UHFFFAOYSA-N NC(CC1=CC=C(O)C=C1)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(=O)N1CCCC1C(O)=NC(CCC(O)=N)C(O)=O InChI=1S/C29H41N7O9/c30-18(15-16-5-7-17(37)8-6-16)27(42)35-13-1-3-21(35)25(40)33-19(9-11-23(31)38)28(43)36-14-2-4-22(36)26(41)34-20(29(44)45)10-12-24(32)39/h5-8,18-22,37H,1-4,9-15,30H2,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)(H,44,45) 2-{[(1-{2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoic acid 631.69 17787981 BXGC0006422 Mercenene C5H9Cl2N3O2 DLGOEMSEDOSKAD-UHFFFAOYSA-N ClCCNC(=O)N(CCCl)N=O InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11) 1,3-bis(2-chloroethyl)-3-nitrosourea 214.05 2578 DB00262 50015950 CHEMBL513 BXGC0006423 M1 C10H17N7O8S OWPNZRSEHXXIHR-UHFFFAOYSA-N OC1CN2C(=N)NC(COC(=O)NS(O)(=O)=O)C3NC(=N)NC23C1(O)O InChI=1S/C10H17N7O8S/c11-6-14-5-3(2-25-8(19)16-26(22,23)24)13-7(12)17-1-4(18)10(20,21)9(5,17)15-6/h3-5,18,20-21H,1-2H2,(H2,12,13)(H,16,19)(H3,11,14,15)(H,22,23,24) 2,6-diimino-4-({[(sulfoamino)carbonyl]oxy}methyl)-decahydropyrrolo[1,2-c]purine-9,10,10-triol 395.35 BXGC0006424 (??)-Camphoric acid C10H16O4 LSPHULWDVZXLIL-UHFFFAOYSA-N CC1(C)C(CCC1(C)C(O)=O)C(O)=O InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14) 1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid 200.23 21491 CHEMBL1205405 BXGC0006425 Dihydrovaltrate C22H32O8 PHHROXLDZHUIGO-UHFFFAOYSA-N CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1CC(OC(C)=O)C21CO1 InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3 6-(acetyloxy)-1-[(3-methylbutanoyl)oxy]-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-methylbutanoate 424.48 5218261 BXGC0006426 Valtrate C10H12O5 OHFUJVGMWXATSG-UHFFFAOYSA-N OCC1=COC(O)C2C1=CC(O)C21CO1 InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2 4-(hydroxymethyl)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol 212.2 131751569 BXGC0006427 Acevaltrate C24H32O10 FWKBQAVMKVZEOT-UHFFFAOYSA-N CC(C)CC(=O)OC1OC=C(COC(C)=O)C2=CC(OC(=O)CC(C)(C)OC(C)=O)C3(CO3)C12 InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3 4-[(acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-6-yl 3-(acetyloxy)-3-methylbutanoate 480.5 22245467 BXGC0006428 Farnesylacetone C18H30O LTUMRKDLVGQMJU-HSVQFRAPSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13+ (5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one 262.43 1711944 BXGC0006429 6,10,14-Trimethyl-2-methylenepentadecanal C19H36O PTFJEDBJXCZCDO-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(=C)C=O InChI=1S/C19H36O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-18H,5-14H2,1-4H3 6,10,14-trimethyl-2-methylidenepentadecanal 280.49 23286475 BXGC0006430 Pristane C19H40 XOJVVFBFDXDTEG-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)C InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3 2,6,10,14-tetramethylpentadecane 268.52 15979 BXGC0006431 Pristanic acid C19H38O2 PAHGJZDQXIOYTH-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21) 2,6,10,14-tetramethylpentadecanoic acid 298.51 123929 CHEMBL1316599 BXGC0006432 (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene C16H26 CWLVBFJCJXHUCF-ZAYWLTRMSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13- (3E,7Z)-4,8,12-trimethyltrideca-1,3,7,11-tetraene 218.38 13941492 BXGC0006433 Protobassic acid C30H48O6 IDQVFXZQPGAVAM-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(O)=O InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36) 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 504.7 12314614 BXGC0006434 Arjunolic acid C30H48O5 RWNHLTKFBKYDOJ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35) 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 488.7 5320146 BXGC0006435 Sericic acid C30H48O6 IFIQVSCCFRXSJV-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(O)=O InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36) 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 504.7 622032 BXGC0006436 2,3,23-Triacetylsericic acid C36H54O9 YZUXOBYCNWIMKP-UHFFFAOYSA-N CC(=O)OCC1(C)C(OC(C)=O)C(CC2(C)C1CCC1(C)C2CC=C2C3C(O)C(C)(C)CCC3(CCC12C)C(O)=O)OC(C)=O InChI=1S/C36H54O9/c1-20(37)43-19-33(7)25-12-13-35(9)26(32(25,6)18-24(44-21(2)38)29(33)45-22(3)39)11-10-23-27-28(40)31(4,5)14-16-36(27,30(41)42)17-15-34(23,35)8/h10,24-29,40H,11-19H2,1-9H3,(H,41,42) 10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 630.81 14313559 BXGC0006437 Sericoside C36H58O11 CMZFNIMQBCBHEX-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1O)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 666.84 14658049 BXGC0006438 Soyasapogenol A C30H50O4 CDDWAYFUFNQLRZ-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3 9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,10-triol 474.72 12442845 BXGC0006439 Soyasapogenol C C30H48O2 VNGUCOGHCJHFID-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C=C1 InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3 4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,14,14a,14b-octadecahydropicen-3-ol 440.7 12442855 BXGC0006440 Soyasapogenol D C31H52O3 JAQZKPHHLRTVCY-UHFFFAOYSA-N COC1CC(C)(C)CC2=C3CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC12C InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3 4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-ol 472.74 75144764 BXGC0006441 Echinocystic acid C30H48O4 YKOPWPOFWMYZJZ-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34) 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 472.7 3939968 BXGC0006442 Erythrodiol 3-palmitate C46H80O3 ZOXWEJMCUKRYDD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate 681.13 124222344 BXGC0006443 Erythrodiol 3-decanoate C40H68O3 GFJZQJRUULUPGX-UHFFFAOYSA-N CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CO)CCC32C)C1(C)C InChI=1S/C40H68O3/c1-9-10-11-12-13-14-15-16-34(42)43-33-20-21-37(6)31(36(33,4)5)19-22-39(8)32(37)18-17-29-30-27-35(2,3)23-25-40(30,28-41)26-24-38(29,39)7/h17,30-33,41H,9-16,18-28H2,1-8H3 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl decanoate 596.97 131751570 BXGC0006444 Oleanolic aldehyde C30H48O2 STHRNDDZYFUIDO-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C=O InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbaldehyde 440.7 14423516 BXGC0006445 Erythrodiol C30H50O2 PSZDOEIIIJFCFE-UHFFFAOYSA-N CC1(C)CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3 (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol 442.72 608886 BXGC0006446 Liquoric acid C30H44O5 NGWKGSCSHDHHAJ-YPFQVHCOSA-N [H][C@@]12C[C@](C)([C@H]3C[C@]1(C)[C@@H](C[C@]1(C)C2=CC(=O)C2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]12C)O3)C(O)=O InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19?,20-,21+,22+,23?,26-,27-,28+,29+,30+/m0/s1 (1R,3S,4R,9S,12S,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.03,1?.0?,13.0?,12.01?,22]tricos-15-ene-19-carboxylic acid 484.67 131751571 BXGC0006447 Germanicol C30H50O QMUXVPRGNJLGRT-UHFFFAOYSA-N CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2=C1 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-ol 426.72 609334 BXGC0006448 Miliacin C31H52O YZBNXQLCEJJXSC-UHFFFAOYSA-N COC1CCC2(C)C(CCC3(C)C2CCC2C4=CC(C)(C)CCC4(C)CCC32C)C1(C)C InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3 3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicene 440.74 15560539 BXGC0006449 Germanicol cinnamate C39H56O2 WWIUVLNRTOHDES-SAPNQHFASA-N CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=CC=C6)C(C)(C)C5CCC34C)C2=C1 InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3/b17-14+ 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-phenylprop-2-enoate 556.86 131751572 BXGC0006450 Glabrolide C30H44O4 SSHDNSCEQSPWIM-UHFFFAOYSA-N CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC34C)C1C2 InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3 11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,1?.0?,1?.0?,1?.0?,1?]tetracos-17-ene-16,22-dione 468.67 14187213 BXGC0006451 3b,18b-3-Methoxy-11-oxo-12-oleanen-30-oic acid C31H48O4 RMIVRCBSQPCSCQ-UHFFFAOYSA-N COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3 methyl 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate 484.71 629042 BXGC0006452 beta-Glycyrrhetinic acid C30H46O4 MPDGHEJMBKOTSU-PMTKVOBESA-N [H][C@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1 (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 470.68 73398 CHEMBL454067 BXGC0006453 Theasapogenol E C30H48O6 PADNECYMNLPKRN-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3 3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde 504.7 12302288 BXGC0006454 Theasapogenol A C30H50O6 VKJLHZZPVLQJKG-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3 4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol 506.71 612009 BXGC0006455 Vaccaroside C36H54O10 NUSHOJSYOLRGAX-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44) 6-[(8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 646.81 13919536 BXGC0006456 (3beta,11alpha,13beta)-3,11,13-Oleananetriol C30H52O3 PVMLWBWORNCCPQ-UHFFFAOYSA-N CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O)C2C1 InChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3 4,4,6a,6b,8a,11,11,14b-octamethyl-docosahydropicene-3,12b,14-triol 460.73 131751573 BXGC0006457 Queretaroic acid C30H48O4 CZWBKSDPBWNHGO-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CO)CCC3(CCC12C)C(O)=O InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34) 10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 472.7 5319375 BXGC0006458 Barringtogenol C C30H50O5 AYDKOFQQBHRXEW-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol 490.72 435277 BXGC0006459 Bassic acid C30H46O5 FJGGNIPUSLFYJJ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5=CCC34C)C2C1)C(O)=O InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35) 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acid 486.68 3698770 BXGC0006460 Melilotin C54H90O21 IQEJZVREAFVGNP-UHFFFAOYSA-N CC1OC(OC2C(CO)OC(OC3CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CO)CCC54C)C(C)(C)C3OC3OC(CO)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C54H90O21/c1-23-32(58)34(60)38(64)45(68-23)73-42-28(20-55)71-47(40(66)36(42)62)70-27-19-51(7)30(12-13-53(9)31(51)11-10-25-26-18-49(3,4)14-16-54(26,22-57)17-15-52(25,53)8)50(5,6)44(27)75-48-41(67)37(63)43(29(21-56)72-48)74-46-39(65)35(61)33(59)24( 2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-2-yl)oxy]-4,5-dihydroxy-2-(hydro 1075.28 131751575 BXGC0006461 Camelliagenin A C30H50O4 CTNHZEZBBGIUJB-UHFFFAOYSA-N CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8,9-triol 474.72 612548 BXGC0006462 16-Acetylpriverogenin A C32H50O5 RVLOLIBRTUMCPC-UHFFFAOYSA-N CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(O)C(C)(C)C4CCC23C)C2CC(C)(C)CC(O)C12C=O InChI=1S/C32H50O5/c1-19(34)37-26-17-31(8)20(21-15-27(2,3)16-25(36)32(21,26)18-33)9-10-23-29(6)13-12-24(35)28(4,5)22(29)11-14-30(23,31)7/h9,18,21-26,35-36H,10-17H2,1-8H3 4a-formyl-4,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-5-yl acetate 514.74 612545 BXGC0006463 Priverogenin A C30H48O4 QBWHAELJLKYXDB-UHFFFAOYSA-N CC1(C)CC(O)C2(C=O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C30H48O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,17,19-24,32-34H,9-16H2,1-7H3 4,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbaldehyde 472.7 12314516 BXGC0006464 Camelliagenin B C30H48O5 RJEBVLDZINEMCO-UHFFFAOYSA-N CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1 InChI=1S/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3 3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde 488.7 12302285 BXGC0006465 Camelliagenin C C30H50O5 SPCSEMLFKVZFJN-UHFFFAOYSA-N CC1(C)CC(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,19-24,31-35H,8-17H2,1-6H3 4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8,9-triol 490.72 12302286 BXGC0006466 Oleanolic acid C30H48O3 MIJYXULNPSFWEK-GTOFXWBISA-N CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 456.71 10494 50346601 CHEMBL168 BXGC0006467 Spinasaponin A C42H66O14 BQPYEFAVIPEQIK-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52) 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 794.97 5087641 BXGC0006468 Ginsenoside Ro C48H76O19 NFZYDZXHKFHPGA-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-c 957.11 12302914 BXGC0006469 Araloside A C47H74O18 KQSFNXMDCOFFGW-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-2 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxane-2-ca 927.08 15602013 BXGC0006470 Araloside B C52H82O22 GNGCEHDGLXJQOH-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(OC7OC(CO)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)30(56)24(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-37(63)38(71-42-34(60)31(57)25(20-54)67-42)39(40(73-45)41(64)65)72-43-35(61)32(58)26(21-55)6 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-bis({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy})-5-hydroxyoxane-2 1059.19 73092999 BXGC0006471 Araloside C C53H84O23 DBUJWVDNMXCCKD-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-36(63)33(60)31(58)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-37(64)34(61)40(41(75-46)42(66)67)74-43-38(65)39(24(56)21-69-43)73-44-35(62)32(59)30(57)25(1 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan- 1089.22 85144330 BXGC0006472 Mubenin B C41H66O11 AHIONNAGCSGVAB-UHFFFAOYSA-N CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)C)C(O)C2O)C(O)C(O)C1O InChI=1S/C41H66O11/c1-21-28(42)30(44)32(46)34(50-21)51-24-20-49-33(31(45)29(24)43)52-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48) 10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 734.96 73981674 BXGC0006473 Maslinic acid C30H48O4 MDZKJHQSJHYOHJ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34) (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 472.7 3694932 BXGC0006474 3-O-trans-Coumaroylmaslinic acid C39H54O6 KWLOAKAXMOYBRK-GDNBJRDFSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C/C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10- 11-hydroxy-10-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 618.86 5316120 BXGC0006475 Spinasaponin B C42H66O15 JDGKHHCYVKBIIT-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53 6-{[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 810.96 12442935 BXGC0006476 5,6-Epoxiergosta-8,22-diene-3,7-diol C28H44O3 PCIZFQVDNDHRPP-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)CC11OC1C3O InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+ 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadec-1(11)-ene-5,10-diol 428.65 14841775 BXGC0006477 Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-b-D-galactosyl-(1->2)-b-D-glucuronide] 22-O-[b-D-glucosyl-(1->2)-a-L-arabinoside] C65H106O32 CVBNNQMCORDBAG-UHFFFAOYSA-N CC1OC(OC2C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6(C)CCC54C)C3(C)CO)C(O)=O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C65H106O32/c1-24-35(71)40(76)45(81)54(87-24)97-52-48(93-55-46(82)41(77)37(73)28(19-66)88-55)39(75)30(21-68)90-59(52)96-51-44(80)43(79)49(53(84)85)94-58(51)91-33-12-13-62(5)31(63(33,6)23-69)11-14-65(8)32(62)10-9-25-26-17-60(2,3)18-34(61(26,4)15-16 6-({9-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[5-hydroxy-6-(hydr 1399.52 73804847 BXGC0006478 AzII C54H82O23 XIOUCIKZATWNIJ-UHFFFAOYSA-N CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 InChI=1S/C54H82O23/c1-22-32(58)25(57)17-31(70-22)72-30-19-49(2,3)18-24-23-9-10-28-51(5)13-12-29(52(6,21-56)27(51)11-14-54(28,8)53(23,7)16-15-50(24,30)4)73-47-42(37(63)35(61)40(74-47)44(66)67)77-48-43(38(64)36(62)41(75-48)45(68)69)76-46-39(65)34(60)33(59)2 5-[(6-carboxy-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,1 1099.22 131751576 BXGC0006479 AzIII C54H82O22 MISLOXVLNGPFID-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)=O)C(O)C(O)C1O InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58) 6-{[6-carboxy-4,5-dihydroxy-2-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxan-3-yl]oxy}-3,4-dihydroxy-5-[( 1083.22 131751577 BXGC0006480 AzIV C54H84O22 YLBMNMLHAAOXAL-UHFFFAOYSA-N CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 InChI=1S/C54H84O22/c1-23-34(59)26(58)17-33(69-23)72-32-19-49(2,3)18-25-24-9-10-30-51(5)13-12-31(52(6,22-57)29(51)11-14-54(30,8)53(24,7)16-15-50(25,32)4)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(21-56)71-47)75-46-41(66)37(62)35(60)27(2 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7, 1085.23 85058456 BXGC0006481 Lucyoside M C44H68O15 FNSXRAISABPGKU-UHFFFAOYSA-N CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C=O)C(O)C(O)C1O InChI=1S/C44H68O15/c1-22(47)55-20-26-31(49)33(51)34(52)36(57-26)58-29-11-12-40(4)27(41(29,5)21-46)10-13-43(7)28(40)9-8-23-24-18-39(2,3)14-16-44(24,17-15-42(23,43)6)38(54)59-37-35(53)32(50)30(48)25(19-45)56-37/h8,21,24-37,45,48-53H,9-20H2,1-7H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 837 131751578 BXGC0006482 Medicoside C C46H74O17 NMFXQSHZSKXLRM-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C46H74O17/c1-41(2)13-15-46(40(56)57)16-14-44(5)22(23(46)17-41)7-8-28-42(3)11-10-29(43(4,21-48)27(42)9-12-45(28,44)6)61-38-35(31(52)25(50)20-59-38)63-39-36(33(54)32(53)26(18-47)60-39)62-37-34(55)30(51)24(49)19-58-37/h7,23-39,47-55H,8-21H2,1-6H3,(H 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 899.07 14779979 BXGC0006483 Avenacin A1 C55H83NO21 CEZSTVGNCDXFGA-UHFFFAOYSA-N CNC1=CC=C(C=C1)C(=O)OC1CC2(C)CCC3(C)C4(OC4CC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2(O)CC1(C)C=O InChI=1S/C55H83NO21/c1-48(24-59)23-54(69)49(2,19-35(48)74-44(68)26-8-10-27(56-7)11-9-26)16-17-53(6)52(5)15-12-31-50(3,32(52)18-34-55(53,54)77-34)14-13-33(51(31,4)25-60)75-47-43(76-46-42(67)40(65)37(62)29(21-58)72-46)38(63)30(22-70-47)73-45-41(66)39(64)36( 21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.0?,1?.0?,11.01?,23]tricosan-20-yl 4-(methylamino)benzoate 1094.24 131751579 BXGC0006484 Avenacin B2 C54H80O20 QITTXHVWIJZEEV-UHFFFAOYSA-N CC1(C)C(CCC2(C)C1CCC1(C)C2CC2OC22C1(C)CCC1(C)CC(OC(=O)C3=CC=CC=C3)C(C)(CC21O)C=O)OC1OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H80O20/c1-47(2)30-13-16-51(6)31(19-33-54(74-33)52(51,7)18-17-49(4)20-34(48(3,25-57)24-53(49,54)66)71-43(65)26-11-9-8-10-12-26)50(30,5)15-14-32(47)72-46-42(73-45-41(64)39(62)36(59)28(22-56)69-45)37(60)29(23-67-46)70-44-40(63)38(61)35(58)27(21-5 21-formyl-23-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.0?,1?.0?,11.01?,23]tricosan-20-yl benzoate 1049.2 BXGC0006485 22alpha-Hydroxyerythrodiol C30H50O3 YXTURDGNXCWFHX-UHFFFAOYSA-N CC1(C)CC(O)C2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diol 458.72 73810233 BXGC0006486 Maniladiol C30H50O2 VLRYIIPJIVGFIV-UHFFFAOYSA-N CC1(C)CCC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-diol 442.72 12312726 BXGC0006487 Medicagenic acid C30H46O6 IDGXIXSKISLYAC-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36) 2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid 502.68 436072 BXGC0006488 Medicagenic acid 3-O-beta-D-glucoside C36H56O11 XCHARIIIZLLEBL-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45) 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid 664.82 13732714 BXGC0006489 (3b,24R,25x)-26-Benzoyloxystigmast-5-ene-3-ol C36H54O3 BJZQJLWLEFGCBH-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)COC(=O)C1=CC=CC=C1 InChI=1S/C36H54O3/c1-6-26(25(3)23-39-34(38)27-10-8-7-9-11-27)13-12-24(2)31-16-17-32-30-15-14-28-22-29(37)18-20-35(28,4)33(30)19-21-36(31,32)5/h7-11,14,24-26,29-33,37H,6,12-13,15-23H2,1-5H3 3-ethyl-6-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl}-2-methylheptyl benzoate 534.81 85192466 BXGC0006490 (25S)-26-Hydroxy-24-methylenecycloartan-3-one C31H50O2 OKILVWSNJYSCMZ-UHFFFAOYSA-N CC(CCC(=C)C(C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3 15-(7-hydroxy-6-methyl-5-methylideneheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-one 454.73 78385389 BXGC0006491 6-Hydroxy-2-bornanone glucoside C16H26O7 XBXUOFIJMNLOGI-UHFFFAOYSA-N CC1(C)C2CC(OC3OC(CO)C(O)C(O)C3O)C1(C)C(=O)C2 InChI=1S/C16H26O7/c1-15(2)7-4-9(18)16(15,3)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-8,10-14,17,19-21H,4-6H2,1-3H3 1,7,7-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}bicyclo[2.2.1]heptan-2-one 330.37 73815104 BXGC0006492 cis-Uvariamicin IV C37H68O5 RJFLREBFQAUBLY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H68O5/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-14-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3 3-{11-hydroxy-11-[5-(1-hydroxyheptadecyl)oxolan-2-yl]undecyl}-5-methyl-2,5-dihydrofuran-2-one 592.93 85261996 BXGC0006493 Houttuynin C14H26O2 XLYLQUQHYUOPIW-UHFFFAOYSA-N CCCCCCCCCCCC(=O)CC=O InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3 3-oxotetradecanal 226.36 14443308 CHEMBL2263517 BXGC0006494 9-Pentadecene-12,14-diyne-1,11-diol C15H22O2 KIIGQXVIHZSFAX-JLHYYAGUSA-N OCCCCCCCC\C=C\C(O)C#CC#C InChI=1S/C15H22O2/c1-2-3-12-15(17)13-10-8-6-4-5-7-9-11-14-16/h1,10,13,15-17H,4-9,11,14H2/b13-10+ (9E)-pentadec-9-en-12,14-diyne-1,11-diol 234.33 13913099 BXGC0006495 7-Nonene-3,5-diyn-1-ol C9H10O BPNAUFVEGQLPFM-NSCUHMNNSA-N C\C=C\C#CC#CCCO InChI=1S/C9H10O/c1-2-3-4-5-6-7-8-9-10/h2-3,10H,8-9H2,1H3/b3-2+ (7E)-non-7-en-3,5-diyn-1-ol 134.18 101407615 BXGC0006496 13-Oxo-9,11-tridecadienoic acid C13H20O3 XHDHWGKEDVWKAN-ONNLMXTPSA-N OC(=O)CCCCCCC\C=C\C=C\C=O InChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h4,6,8,10,12H,1-3,5,7,9,11H2,(H,15,16)/b6-4+,10-8+ (9E,11E)-13-oxotrideca-9,11-dienoic acid 224.3 11106999 BXGC0006497 Secaloside A C46H51NO24 YKJNAQAMDVTTGV-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(CO)C(O)C(O)C1O InChI=1S/C46H51NO24/c1-63-24-8-16(6-7-22(24)50)30-19-10-25(66-44-38(58)37(57)34(54)27(68-44)13-64-29(52)11-20-17-4-2-3-5-21(17)47-41(20)60)23(51)9-18(19)31-32(30)42(61)65-14-28-35(55)40(69-43(31)62)46(15-49,70-28)71-45-39(59)36(56)33(53)26(12-48)67-45/h2- (6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0?,12.0?,1?]nonadeca-5,7,9-trien-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 2-(2-oxo-2,3 1001.89 131751581 BXGC0006498 (3beta,23xi)-323-epi-Dihydroxycycloart-24-en-26-oic acid C30H48O4 MZUPEDPADUBWHX-MNDPQUGUSA-N CC(CC(O)\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H48O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-24,31-32H,7-15,17H2,1-6H3,(H,33,34)/b19-16- (2Z)-4-hydroxy-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}-2-methylhept-2-enoic acid 472.7 131751582 BXGC0006499 23-Hydroxy-3-oxocycloart-24-en-26-oic acid C30H46O4 WQMAGDSBYCIARL-MNDPQUGUSA-N CC(CC(O)\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C InChI=1S/C30H46O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-23,31H,7-15,17H2,1-6H3,(H,33,34)/b19-16- (2Z)-4-hydroxy-2-methyl-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}hept-2-enoic acid 470.68 131751583 BXGC0006500 Rubrofusarin 6-[glucosyl-(1->3)-glucosyl-(1->6)-glucoside] C33H42O20 HLSFLOGWAMZXNK-UHFFFAOYSA-N COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1 InChI=1S/C33H42O20/c1-10-3-13(36)20-14(48-10)5-11-4-12(46-2)6-15(19(11)24(20)40)49-32-27(43)26(42)22(38)18(52-32)9-47-31-29(45)30(23(39)17(8-35)50-31)53-33-28(44)25(41)21(37)16(7-34)51-33/h3-6,16-18,21-23,25-35,37-45H,7-9H2,1-2H3 6-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one 758.67 85229275 BXGC0006501 Norrubrofusarin 6-gentiobioside C26H30O15 CUEQARUDPRWNCW-UHFFFAOYSA-N CC1=CC(=O)C2=C(O)C3=C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C=C(O)C=C3C=C2O1 InChI=1S/C26H30O15/c1-8-2-11(29)17-12(38-8)4-9-3-10(28)5-13(16(9)20(17)32)39-26-24(36)22(34)19(31)15(41-26)7-37-25-23(35)21(33)18(30)14(6-27)40-25/h2-5,14-15,18-19,21-28,30-36H,6-7H2,1H3 5,8-dihydroxy-2-methyl-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-benzo[g]chromen-4-one 582.51 BXGC0006502 Chrysophanol 1-triglucoside C33H40O19 SOWISUOFXLRAML-UHFFFAOYSA-N CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1 InChI=1S/C33H40O19/c1-10-5-12-19(24(41)18-11(20(12)37)3-2-4-13(18)36)14(6-10)48-32-27(44)26(43)22(39)17(51-32)9-47-31-29(46)30(23(40)16(8-35)49-31)52-33-28(45)25(42)21(38)15(7-34)50-33/h2-6,15-17,21-23,25-36,38-40,42-46H,7-9H2,1H3 1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione 740.66 14213506 BXGC0006503 Chrysophanol 1-tetraglucoside C39H50O24 CWGIPJXDFYVNHH-UHFFFAOYSA-N CC1=CC2=C(C(=O)C3=C(C=CC=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1 InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55 1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione 902.8 14213508 BXGC0006504 Phenethyl 6-galloylglucoside C21H24O10 ZMYPTBCSUJAIQL-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O InChI=1S/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2 [3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 436.41 468285 BXGC0006505 4-Chloro-6,7-dimethoxy-2-benzoxazolinone C9H8ClNO4 VTZLLYJSIAQXFJ-UHFFFAOYSA-N COC1=CC(Cl)=C2NC(=O)OC2=C1OC InChI=1S/C9H8ClNO4/c1-13-5-3-4(10)6-8(7(5)14-2)15-9(12)11-6/h3H,1-2H3,(H,11,12) 4-chloro-6,7-dimethoxy-2,3-dihydro-1,3-benzoxazol-2-one 229.62 67761025 BXGC0006506 Deterrol stearate C33H50O2 LIMRDFZTVWETFB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC1=C2C=C(C=CC(C)=C2C=C1)C(C)=C InChI=1S/C33H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(34)35-26-30-23-24-31-28(4)21-22-29(27(2)3)25-32(30)31/h21-25H,2,5-20,26H2,1,3-4H3 [4-methyl-7-(prop-1-en-2-yl)azulen-1-yl]methyl octadecanoate 478.75 57473060 BXGC0006507 8-O-Methyloblongine C20H26NO3 QZJMBSSODVCTRD-UHFFFAOYSA-O COC1=C(OC)C2=C(CC[N+](C)(C)C2CC2=CC=C(O)C=C2)C=C1 InChI=1S/C20H25NO3/c1-21(2)12-11-15-7-10-18(23-3)20(24-4)19(15)17(21)13-14-5-8-16(22)9-6-14/h5-10,17H,11-13H2,1-4H3/p+1 1-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium 328.43 131751584 BXGC0006508 psi-Pelletierine C9H15NO RHWSKVCZXBAWLZ-UHFFFAOYSA-N CN1C2CCCC1CC(=O)C2 InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3 9-methyl-9-azabicyclo[3.3.1]nonan-3-one 153.22 11096 CHEMBL2219893 BXGC0006509 2-Hexenyl butanoate C10H18O2 PCGACKLJNBBQGM-VOTSOKGWSA-N CCC\C=C\COC(=O)CCC InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+ (2E)-hex-2-en-1-yl butanoate 170.25 5352461 BXGC0006510 Shoyuflavone A C19H14O9 BZUOOSAINABLAK-UHFFFAOYSA-N OC(C(OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1)C(O)=O)C(O)=O InChI=1S/C19H14O9/c20-10-3-1-9(2-4-10)13-8-27-14-7-11(5-6-12(14)15(13)21)28-17(19(25)26)16(22)18(23)24/h1-8,16-17,20,22H,(H,23,24)(H,25,26) 2-hydroxy-3-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid 386.31 10023017 BXGC0006511 Secaloside C C52H61NO29 MNYULFDIENZQKV-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1C2C(C3=CC(O)=C(OC4OC(COC(=O)CC5C(=O)NC6=C5C=CC=C6)C(O)C(O)C4O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(CO)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C52H61NO29/c1-72-25-8-17(6-7-23(25)56)32-20-10-26(76-50-43(67)40(64)36(60)28(78-50)13-73-31(58)11-21-18-4-2-3-5-22(18)53-46(21)69)24(57)9-19(20)33-34(32)47(70)74-15-30-38(62)45(80-48(33)71)52(16-55,81-30)82-51-44(68)41(65)37(61)29(79-51)14-75-49- (6-{[7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0?,12.0?,1?]nonadeca-5,7,9-trien-8-yl]oxy}-3, 1164.03 131751585 BXGC0006512 (1S,3S,4S,5R,6x,8x)-1,5-Diacetoxy-8-angeloyloxy-3,4-epoxy-7(14),10-bisaboladien-2-one C24H32O8 ZCWNIRCWJUACBO-LCYFTJDESA-N C\C=C(\C)C(=O)OC(CC=C(C)C)C(=C)C1C(OC(C)=O)C2OC2(C)C(=O)C1OC(C)=O InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9- 2-[2,4-bis(acetyloxy)-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate 448.51 131751586 BXGC0006513 Schizotenuin F C28H24O12 JRSJLGASDWZQGF-ILWOKKNDSA-N COC(=O)C(\OC1=C(O)C=C(\C=C\C(=O)OC(CC2=CC(O)=C(O)C=C2)C(O)=O)C=C1)=C\C1=CC(O)=C(O)C=C1 InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14- 3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(4-{[(1Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy}-3-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid 552.48 10347565 BXGC0006514 (9Z,12Z,14E)-16-Hydroxy-9,12,14-octadecatrienoic acid C18H30O3 ILSZLGCGBGSHFR-CGLYFWTESA-N CCC(O)\C=C\C=C/C\C=C/CCCCCCCC(O)=O InChI=1S/C18H30O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,13,15,17,19H,2,4,6-8,10,12,14,16H2,1H3,(H,20,21)/b5-3-,11-9-,15-13+ (9Z,12Z,14E)-16-hydroxyoctadeca-9,12,14-trienoic acid 294.43 13917179 BXGC0006515 Butyl 3-O-caffeoylquinate C20H26O9 VNLREARKISTOAD-ALCCZGGFSA-N CCCCOC(=O)C1(O)CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5- butyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylate 410.42 131751587 BXGC0006516 Shoyuflavone B C19H14O10 YZECNQRIFYQRPI-UHFFFAOYSA-N OC(C(OC1=CC(O)=C2C(OC=C(C2=O)C2=CC=C(O)C=C2)=C1)C(O)=O)C(O)=O InChI=1S/C19H14O10/c20-9-3-1-8(2-4-9)11-7-28-13-6-10(5-12(21)14(13)15(11)22)29-17(19(26)27)16(23)18(24)25/h1-7,16-17,20-21,23H,(H,24,25)(H,26,27) 2-hydroxy-3-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}butanedioic acid 402.31 10001145 BXGC0006517 Shoyuflavone C C19H14O11 DGJSSBCAHRQASY-UHFFFAOYSA-N OC(C(OC1=C(O)C2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1)C(O)=O)C(O)=O InChI=1S/C19H14O11/c20-8-3-1-7(2-4-8)9-6-29-16-12(13(9)22)10(21)5-11(14(16)23)30-17(19(27)28)15(24)18(25)26/h1-6,15,17,20-21,23-24H,(H,25,26)(H,27,28) 2-{[5,8-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid 418.31 10070618 BXGC0006518 Lansamide 3 C18H19NO3 FTFQYXRXXIHIHC-UHFFFAOYSA-N CN1C(O)C(C(C(O)C1=O)C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C18H19NO3/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3 3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one 297.35 10685418 BXGC0006519 Lansamide 4 C19H21NO3 HGOXSQCBJLZRJO-UHFFFAOYSA-N COC1C(C(C(O)C(=O)N1C)C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C19H21NO3/c1-20-18(22)17(21)15(13-9-5-3-6-10-13)16(19(20)23-2)14-11-7-4-8-12-14/h3-12,15-17,19,21H,1-2H3 3-hydroxy-6-methoxy-1-methyl-4,5-diphenylpiperidin-2-one 311.37 10519101 BXGC0006520 (S)-Codamine C20H25NO4 OKORHWXYDBSYNO-UHFFFAOYSA-N COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(O)C=C23)C=C1 InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3 1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol 343.42 89421 BXGC0006521 Sarsasapogenin 3-[2''-glucosyl-4''-xylosylglucoside] C44H72O17 KCJCMMKXYAIXFR-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(60-40-35(52)33(50)32(49)28(15-45)57-40)36(53)37(29(16-46)58-41)59-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3 2-{[4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 873.03 73802021 BXGC0006522 Aginoside progenin C39H64O15 DQLBLHWGFPEMQR-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C39H64O15/c1-16-5-8-39(49-15-16)17(2)28-25(54-39)10-20-18-9-22(42)21-11-24(23(43)12-38(21,4)19(18)6-7-37(20,28)3)50-35-33(48)31(46)34(27(14-41)52-35)53-36-32(47)30(45)29(44)26(13-40)51-36/h16-36,40-48H,5-15H2,1-4H3 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 772.92 14187140 BXGC0006523 Hebevinoside VI C41H68O12 MPXQWAXHGMPSTR-UHFFFAOYSA-N CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)29-26(51-37-34(49)32(47)31(46)27(18-42)52-37)17-41(8)35-24(43)16-23-22(39(35,6)14-15-40(29,41)7)12-13-28(38(23,4)5)53-36-33(48)30(45)25(44)19-50-36/h10,16,21-22,24-37,42-49H,9,11-15,17-19H2,1-8H3 2-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 752.97 53463124 BXGC0006524 Hebevinoside VII C45H72O14 HXQKCVLHJXCOGN-UHFFFAOYSA-N CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-30(57-41-37(53)35(51)38(56-25(5)47)31(58-41)21-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-36(52)34(50)29(49)20-55-40/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3 [3-(acetyloxy)-4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate 837.04 73818330 BXGC0006525 Hebevinoside VIII C47H74O15 CASUNJDNTPMYBY-UHFFFAOYSA-N CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O InChI=1S/C47H74O15/c1-23(2)13-12-14-24(3)35-31(60-43-39(55)37(53)40(59-27(6)50)33(61-43)22-56-25(4)48)20-47(11)41-30(51)19-29-28(45(41,9)17-18-46(35,47)10)15-16-34(44(29,7)8)62-42-38(54)36(52)32(21-57-42)58-26(5)49/h13,19,24,28,30-43,51-55H,12,14-18,20-22 [3-(acetyloxy)-6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate 879.08 73818331 BXGC0006526 Hebevinoside IX C35H58O7 QQKQWCLXOKWADM-UHFFFAOYSA-N CC(CCC=C(C)C)C1C(O)CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C InChI=1S/C35H58O7/c1-19(2)10-9-11-20(3)27-24(37)17-35(8)30-23(36)16-22-21(33(30,6)14-15-34(27,35)7)12-13-26(32(22,4)5)42-31-29(40)28(39)25(38)18-41-31/h10,16,20-21,23-31,36-40H,9,11-15,17-18H2,1-8H3 2-{[9,13-dihydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol 590.83 74037118 BXGC0006527 Hebevinoside X C42H70O12 RVSNXISMZROFAY-UHFFFAOYSA-N COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H70O12/c1-21(2)11-10-12-22(3)30-27(52-38-35(49)33(47)32(46)28(19-43)53-38)18-42(8)36-26(50-9)17-24-23(40(36,6)15-16-41(30,42)7)13-14-29(39(24,4)5)54-37-34(48)31(45)25(44)20-51-37/h11,17,22-23,25-38,43-49H,10,12-16,18-20H2,1-9H3 2-(hydroxymethyl)-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl]oxy}oxane-3,4,5-triol 767 73818219 BXGC0006528 Hebevinoside XI C46H74O14 BDIZCZITXGMZCF-UHFFFAOYSA-N COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-31(58-42-38(53)36(51)39(57-26(5)48)32(59-42)22-55-25(4)47)20-46(10)40-30(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-37(52)35(50)29(49)21-56-41/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-1 [3-(acetyloxy)-4,5-dihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl]oxy}oxan-2-yl]methyl acetate 851.07 73818333 BXGC0006529 Hebevinoside XII C43H70O13 TZFLXDBCBUACKU-UHFFFAOYSA-N CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(CO)C(OC(C)=O)C(O)C1O InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-35(51)33(49)36(53-23(4)45)29(19-44)55-39)18-43(9)37-26(46)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-34(50)32(48)27(47)20-52-38/h11,17,22,24,26-39,44,46-51H,10,12-16,18-20H2,1-9H3 4,5-dihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl]oxy}-2-(hydroxymethyl)oxan-3-yl acetate 795.01 131751588 BXGC0006530 Hebevinoside XIII C49H76O16 UXLRAUFZYMHXTO-UHFFFAOYSA-N CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(OC(C)=O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O InChI=1S/C49H76O16/c1-24(2)14-13-15-25(3)37-33(63-45-39(56)38(55)41(61-28(6)52)35(64-45)22-58-26(4)50)21-49(12)43-32(54)20-31-30(47(43,10)18-19-48(37,49)11)16-17-36(46(31,8)9)65-44-40(57)42(62-29(7)53)34(23-59-44)60-27(5)51/h14,20,25,30,32-45,54-57H,13,15 [3-(acetyloxy)-6-[(5-{[4,5-bis(acetyloxy)-3-hydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl)oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate 921.12 131751589 BXGC0006531 Hebevinoside XIV C47H74O15 HZVGDAABVDIGIT-UHFFFAOYSA-N CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(OC(C)=O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C47H74O15/c1-23(2)13-12-14-24(3)35-31(60-43-38(54)37(53)36(52)32(61-43)21-56-25(4)48)20-47(11)41-30(51)19-29-28(45(41,9)17-18-46(35,47)10)15-16-34(44(29,7)8)62-42-39(55)40(59-27(6)50)33(22-57-42)58-26(5)49/h13,19,24,28,30-43,51-55H,12,14-18,20-22 {6-[(5-{[4,5-bis(acetyloxy)-3-hydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 879.08 131751590 BXGC0006532 Annuolide G C20H26O5 CSBHDWDGNXOEPU-UXBLZVDNSA-N C\C=C(/C)C(=O)OC1CC(C)(O)C2CC=C(C)C2C2OC(=O)C(=C)C12 InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6-7,13-17,23H,4,8-9H2,1-3,5H3/b10-6+ 6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl (2E)-2-methylbut-2-enoate 346.42 6313698 BXGC0006533 Judeol C23H30O7 PTVABGVMGJFKGM-GHEGTYFOSA-N [H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(O)C(O)=C(O)C=C3C)C1=C(CO)[C@H]2O InChI=1S/C23H30O7/c1-10-5-14(25)19(27)20(28)16(10)21(29)30-15-8-23(4)13-7-22(2,3)6-11(13)18(26)12(9-24)17(15)23/h5,11,13,15,18,24-28H,6-9H2,1-4H3/t11-,13+,15-,18+,23-/m1/s1 (2R,4S,4aR,7aS,7bR)-4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,3,4-trihydroxy-6-methylbenzoate 418.48 185438 BXGC0006534 PSF-A C23H28O10 VCBNPTWPJQLHQN-JYRVWZFOSA-N COC(=O)C1=C\CCC2(C)OC2C2OC(=O)C(=C)C2C(OC(=O)C2(C)OC2C)C\1OC(C)=O InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8- methyl (7Z)-9-(acetyloxy)-10-(2,3-dimethyloxirane-2-carbonyloxy)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,?]tetradec-7-ene-8-carboxylate 464.46 12309472 BXGC0006535 Isorubrofusarin 10-gentiobioside C27H32O15 CREWSFDYWMXJQL-UHFFFAOYSA-N COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(C=C(O)C3=C2OC(C)=CC3=O)=C1 InChI=1S/C27H32O15/c1-9-3-12(29)18-13(30)5-10-4-11(37-2)6-14(17(10)25(18)39-9)40-27-24(36)22(34)20(32)16(42-27)8-38-26-23(35)21(33)19(31)15(7-28)41-26/h3-6,15-16,19-24,26-28,30-36H,7-8H2,1-2H3 5-hydroxy-8-methoxy-2-methyl-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-benzo[h]chromen-4-one 596.53 85211061 BXGC0006536 Zucchini factor B C44H57NO4 VKNUHXUEPNYSDN-UHFFFAOYSA-N CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1 InChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3 11-[(benzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-3-yl 4-aminobenzoate 663.93 131751591 BXGC0006537 Torachrysone 8-(2-apiosylglucoside) C25H32O13 BABLZVVVBXCYEN-UHFFFAOYSA-N COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1 InChI=1S/C25H32O13/c1-10-4-12-5-13(34-3)6-14(17(12)19(30)16(10)11(2)28)36-23-21(20(31)18(29)15(7-26)37-23)38-24-22(32)25(33,8-27)9-35-24/h4-6,15,18,20-24,26-27,29-33H,7-9H2,1-3H3 1-{8-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl}ethan-1-one 540.51 85244993 BXGC0006538 Torachrysone 8-beta-gentiobioside C26H34O14 XCIHPNCERQKEMU-UHFFFAOYSA-N COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1 InChI=1S/C26H34O14/c1-9-4-11-5-12(36-3)6-13(17(11)20(31)16(9)10(2)28)38-26-24(35)22(33)19(30)15(40-26)8-37-25-23(34)21(32)18(29)14(7-27)39-25/h4-6,14-15,18-19,21-27,29-35H,7-8H2,1-3H3 1-(1-hydroxy-6-methoxy-3-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one 570.54 78195599 BXGC0006539 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside] C38H54O24 VCHBPQZDLAWBAE-UHFFFAOYSA-N COC1=CC(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1 InChI=1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3 1-(8-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one 894.82 85238177 BXGC0006540 Epoxyanethole C10H12O2 YUWWNQUBHDXKMT-UHFFFAOYSA-N COC1=CC=C(C=C1)C1OC1C InChI=1S/C10H12O2/c1-7-10(12-7)8-3-5-9(11-2)6-4-8/h3-7,10H,1-2H3 2-(4-methoxyphenyl)-3-methyloxirane 164.2 148535 BXGC0006541 (3b,4b,11b,14b)-11-Ethoxy-3,4-epoxy-14-hydroxy-12-cyathen-15-al 14-xyloside C27H42O8 BYPNJSRSMGYEOF-UHFFFAOYSA-N CCOC1CC2C34OC3(CCC4(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C=C1C=O)C(C)C InChI=1S/C27H42O8/c1-6-32-18-12-19-25(5,9-7-24(4)8-10-26(15(2)3)27(19,24)35-26)20(11-16(18)13-28)34-23-22(31)21(30)17(29)14-33-23/h11,13,15,17-23,29-31H,6-10,12,14H2,1-5H3 14-ethoxy-7,10-dimethyl-4-(propan-2-yl)-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3-oxatetracyclo[8.5.0.02,?.02,?]pentadec-12-ene-13-carbaldehyde 494.62 85072490 BXGC0006542 2-O-Benzoyl-D-glucose C13H16O7 RIDPBVGJGNVNFX-UHFFFAOYSA-N OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(13(18)19-8)20-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2 2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl benzoate 284.26 14704603 BXGC0006543 Vinaginsenoside R24 C48H82O19 FYLCRNXWEIOTFS-LSFURLLWSA-N C\C(CO)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C48H82O19/c1-22(18-49)9-8-13-48(7,67-42-39(61)36(58)33(55)26(20-51)63-42)23-10-15-47(6)31(23)24(53)17-29-45(4)14-12-30(44(2,3)28(45)11-16-46(29,47)5)65-43-40(37(59)34(56)27(21-52)64-43)66-41-38(60)35(57)32(54)25(19-50)62-41/h9,23-43,49-61H,8,10-2 2-{[(5E)-2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-7-hydroxy-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxan 963.15 131751593 BXGC0006544 trans-p-Coumaroyltartaric acid C14H14O8 WZHTXSWUIFRTCQ-ZZXKWVIFSA-N OC(CC(O)=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O InChI=1S/C14H14O8/c15-9-4-1-8(2-5-9)3-6-12(19)22-13(14(20)21)10(16)7-11(17)18/h1-6,10,13,15-16H,7H2,(H,17,18)(H,20,21)/b6-3+ 3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}pentanedioic acid 310.26 131750904 BXGC0006545 cis-Coutaric acid C13H12O8 INYJZRKTYXTZHP-UTCJRWHESA-N OC(C(OC(=O)\C=C/C1=CC=C(O)C=C1)C(O)=O)C(O)=O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3- 2-hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid 296.23 69968525 BXGC0006546 2-O-Acetyl-trans-coutaric acid C15H14O9 AILCSCQIQZTQJR-QPJJXVBHSA-N CC(=O)OC(C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O)C(O)=O InChI=1S/C15H14O9/c1-8(16)23-12(14(19)20)13(15(21)22)24-11(18)7-4-9-2-5-10(17)6-3-9/h2-7,12-13,17H,1H3,(H,19,20)(H,21,22)/b7-4+ 2-(acetyloxy)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid 338.27 10382471 BXGC0006547 Rollimusin C37H66O8 AFKUAQRKQMVATG-UHFFFAOYSA-N CCCCCCC(O)CCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-5-10-16-30(39)19-14-21-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)20-13-12-18-29(38)17-11-8-6-7-9-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3 3-(13-{5-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-8,13-dihydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one 638.92 85105253 BXGC0006548 N-[(4E,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 1-glucoside C40H75NO8 VCLOTRNDBUPTQD-ZNPGVSGMSA-N CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCCC InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/b21-19+,29-27+ N-[(4E,8E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide 698.03 14522366 BXGC0006549 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside C16H24O9 SXOCFAICCRYBCD-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H24O9/c1-22-9-4-3-8(5-10(9)23-2)11(6-17)24-16-15(21)14(20)13(19)12(7-18)25-16/h3-5,11-21H,6-7H2,1-2H3 2-[1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 360.36 85242014 BXGC0006550 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside C16H24O9 PWFYKSAKCMTDRH-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C(O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C16H24O9/c1-22-10-4-3-8(5-11(10)23-2)9(18)7-24-16-15(21)14(20)13(19)12(6-17)25-16/h3-5,9,12-21H,6-7H2,1-2H3 2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 360.36 85250379 BXGC0006551 20,23-cis-Bullatalicinone C37H66O8 WAZNHZWSJGMXPS-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC2CC(CC(C)=O)C(=O)O2)O1 InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-29(43-34)16-13-10-9-11-14-17-30-26-28(25-27(2)38)37(42)44-30/h28-36,39-41H,3-26H2,1-2H3 5-[7-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)heptyl]-3-(2-oxopropyl)oxolan-2-one 638.92 3086646 BXGC0006552 (7'R*,8'S*)-Methyl 4,7'-epoxy-3,8'-bilign-7-ene-4',9'-dihydroxy-3',5-dimethoxy-9-oate C21H22O7 DPDJZJNYBSGDHT-DAXSKMNVSA-N COC(=O)\C=C/C1=CC2=C(OC(C2CO)C2=CC(OC)=C(O)C=C2)C(OC)=C1 InChI=1S/C21H22O7/c1-25-17-10-13(5-6-16(17)23)20-15(11-22)14-8-12(4-7-19(24)27-3)9-18(26-2)21(14)28-20/h4-10,15,20,22-23H,11H2,1-3H3/b7-4- methyl (2Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate 386.4 131751594 BXGC0006553 (4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one C20H28O3 MZPCWAQWDXGSCO-VGOFMYFVSA-N C\C=C1\C2C(CC1=O)C(=C)C(CC2C(C)C)OC(=O)C=C(C)C InChI=1S/C20H28O3/c1-7-14-17(21)9-16-13(6)18(23-19(22)8-11(2)3)10-15(12(4)5)20(14)16/h7-8,12,15-16,18,20H,6,9-10H2,1-5H3/b14-7+ (1Z)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbut-2-enoate 316.43 131751595 BXGC0006554 (4Z,9a)-9-Angeloyloxy-4,10(14)-oplopadien-3-one C20H28O3 PGPPNCWYWQGYAU-FHGRNIPQSA-N C\C=C(\C)C(=O)OC1CC(C(C)C)C2C(CC(=O)\C2=C/C)C1=C InChI=1S/C20H28O3/c1-7-12(5)20(22)23-18-10-15(11(3)4)19-14(8-2)17(21)9-16(19)13(18)6/h7-8,11,15-16,18-19H,6,9-10H2,1-5H3/b12-7-,14-8+ (1Z)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoate 316.43 131751596 BXGC0006555 (4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one C21H30O3 ORVROQPLYIDWBD-VERMXVBFSA-N CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)\C2=C\C)C1=C InChI=1S/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8- (1E)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate 330.46 131751597 BXGC0006556 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol C10H13ClO4 YGHRQWKTVXMGDU-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C(O)C(O)CCl InChI=1S/C10H13ClO4/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3 3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 232.66 78067769 BXGC0006557 3'-Prenylapigenin 7-[rhamnosyl-(1->6)-glucoside] C32H38O14 UJHRVKJFXAWWKH-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(CC=C(C)C)=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H38O14/c1-13(2)4-5-15-8-16(6-7-18(15)33)21-11-20(35)24-19(34)9-17(10-22(24)45-21)44-32-30(41)28(39)26(37)23(46-32)12-42-31-29(40)27(38)25(36)14(3)43-31/h4,6-11,14,23,25-34,36-41H,5,12H2,1-3H3 5-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 646.64 131751598 BXGC0006558 Phytolaccatoxin C30H46O7 OWODMVTTWPVWQA-UHFFFAOYSA-N CC1(CO)C(O)C(O)CC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(O)=O)C(O)=O InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37) 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid 518.69 317501 BXGC0006559 Esculentoside E C35H54O11 UERRXLUEVHKNBY-UHFFFAOYSA-N CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44) 11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid 650.8 53462068 BXGC0006560 Phytolaccasaponin G C36H56O11 SFZVDNKTWPZIJG-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43) 11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 664.82 5070782 BXGC0006561 Phytolaccoside E C42H66O16 ZMXKPCHQLHYTHY-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52) 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 826.96 14132358 BXGC0006562 Phytolaccasaponin B C48H76O21 UQCUBQIHIKJPHI-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-6 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-ic 989.1 73157054 BXGC0006563 Esculentic acid (Phytolacca) C30H46O6 CLXOLTFMHAXJST-UHFFFAOYSA-N CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(O)=O)C(O)=O InChI=1S/C30H46O6/c1-25(23(33)34)12-14-30(24(35)36)15-13-28(4)18(19(30)16-25)6-7-21-26(2)10-9-22(32)27(3,17-31)20(26)8-11-29(21,28)5/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36) 10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid 502.68 73810253 BXGC0006564 Phytolaccinic acid C31H48O6 YAGYBNOEVSEGSL-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35) 10-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 516.71 13878339 BXGC0006565 Phytolaccoside D C42H66O15 NMDFCFOQBAHNPV-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51) 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 810.96 73157052 BXGC0006566 Phytolaccoside A C36H56O10 NSIBODJHRJTEFG-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42) 9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 648.82 131751599 BXGC0006567 Priverogenin B C30H50O4 ZAWNYVMZQOGILA-UHFFFAOYSA-N CC1(C)CC2C3(COC22CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C1 InChI=1S/C30H50O4/c1-24(2)14-20-29(22(32)15-24)17-34-30(20)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)16-23(29)33/h18-23,31-33H,8-17H2,1-7H3 4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,1?.0?,1?.0?,1?.0?,13]tetracosane-2,10,22-triol 474.72 12314519 BXGC0006568 22-Acetylpriverogenin B C32H52O5 ASSAYFMXRNLTCY-UHFFFAOYSA-N CC(=O)OC1CC(C)(C)CC2C11COC22CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C2(C)CC1O InChI=1S/C32H52O5/c1-19(33)37-25-17-26(2,3)15-22-31(25)18-36-32(22)14-10-21-28(6)12-11-23(34)27(4,5)20(28)9-13-29(21,7)30(32,8)16-24(31)35/h20-25,34-35H,9-18H2,1-8H3 2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,1?.0?,1?.0?,1?.0?,13]tetracosan-22-yl acetate 516.75 73819433 BXGC0006569 (3b,12a,13b)-3-Hydroxy-12-oxo-28,13-oleanolide 3-acetate C32H48O5 CWTOUABHZIFLIH-UHFFFAOYSA-N CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(=O)C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C InChI=1S/C32H48O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-22,24H,9-18H2,1-8H3 4,5,9,9,13,20,20-heptamethyl-16,23-dioxo-24-oxahexacyclo[15.5.2.01,1?.0?,1?.0?,1?.0?,13]tetracosan-10-yl acetate 512.72 76033272 BXGC0006570 Oleanderolide 3-acetate C32H50O5 SFSFDBPTPLSWRM-UHFFFAOYSA-N CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C InChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3 16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,1?.0?,1?.0?,1?.0?,13]tetracosan-10-yl acetate 514.74 85319558 BXGC0006571 Soyasapogenol B C30H50O3 YOQAQNKGFOLRGT-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3 4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diol 458.72 429190 BXGC0006572 Soyasaponin I C48H78O18 PTDAHAWQAGSZDD-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-5 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxa 943.12 5087640 BXGC0006573 Soyasaponin II C47H76O17 IBZLICPLPYSFNZ-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10- 5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic ac 913.1 13326381 BXGC0006574 Soyasaponin III C42H68O14 OKIHRVKXRCAJFQ-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52) 3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 796.98 13326389 BXGC0006575 Soyasapogenol E C30H48O3 FNRBOAGVUNHDIL-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1 InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3 10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-one 456.7 13632870 BXGC0006576 Pokeberrygenin C31H48O6 XINANDRKNJRDBH-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C31H48O6/c1-26(2)21-10-11-30(6)22(28(21,4)17-20(32)23(26)33)9-8-18-19-16-27(3,25(36)37-7)12-14-31(19,24(34)35)15-13-29(18,30)5/h8,19-23,32-33H,9-17H2,1-7H3,(H,34,35) 10,11-dihydroxy-2-(methoxycarbonyl)-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 516.71 73744525 BXGC0006577 Katonic acid C30H48O3 JZFSMVXQUWRSIW-MCLQAGPZSA-N [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1 (2R,4aS,6aS,6bR,8aR,10R,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 456.7 9804114 50250349 CHEMBL490528 BXGC0006578 3-Epikatonic acid C30H48O3 JZFSMVXQUWRSIW-FWXFQHTDSA-N [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1 (2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 456.7 10434225 CHEMBL463266 BXGC0006579 9-Acetoxyfukinanolide C17H24O4 ZZZDGYZKGIPSPD-UHFFFAOYSA-N CC1CCCC2C(OC(C)=O)C3(CC12C)C(=C)COC3=O InChI=1S/C17H24O4/c1-10-6-5-7-13-14(21-12(3)18)17(9-16(10,13)4)11(2)8-20-15(17)19/h10,13-14H,2,5-9H2,1,3-4H3 3a,4-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-1-yl acetate 292.37 78385431 BXGC0006580 Homofukinolide C25H34O6 SRBBDMVRDLLMJD-VOMDNODZSA-N C\C=C(/C)C(=O)OC1C2C(CCC(C)C2(C)CC11C(=C)COC1=O)OC(=O)C(\C)=C\C InChI=1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8+,15-9+ 7,7a-dimethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-3-yl (2E)-2-methylbut-2-enoate 430.53 131751601 BXGC0006581 Heterophyllin C30H32O7 CBYLXVCMCVXUQQ-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C1=CC(O)=C(O)C=C1O InChI=1S/C30H32O7/c1-15(2)7-9-17-25(34)24-26(35)18-11-12-30(5,6)37-28(18)19(10-8-16(3)4)29(24)36-27(17)20-13-22(32)23(33)14-21(20)31/h7-8,11-14,31-33,35H,9-10H2,1-6H3 5-hydroxy-8,8-dimethyl-3,10-bis(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[3,2-g]chromen-4-one 504.57 14557105 CHEMBL461821 BXGC0006582 alpha-Valerenol C15H24O KIQXKOUFPHTUQS-CSKARUKUSA-N CC1CCC(\C=C(/C)CO)C2=C(C)CCC12 InChI=1S/C15H24O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8,11,13-14,16H,4-7,9H2,1-3H3/b10-8+ (2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-en-1-ol 220.35 91699505 BXGC0006583 Dihydrofukinolide C22H32O6 RLFYIIYBXGSPOM-UHFFFAOYSA-N CCC(C)C(=O)OC1CCC(C)C2(C)CC3(C(OC(C)=O)C12)C(=C)COC3=O InChI=1S/C22H32O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h12-13,16-18H,4,7-11H2,1-3,5-6H3 3-(acetyloxy)-7,7a-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-4-yl 2-methylbutanoate 392.49 78384824 BXGC0006584 5-Hydroxy-2,3-dimethyl-1,4-naphthoquinone C12H10O3 WBPHCLSNRLPSPK-UHFFFAOYSA-N CC1=C(C)C(=O)C2=C(C=CC=C2O)C1=O InChI=1S/C12H10O3/c1-6-7(2)12(15)10-8(11(6)14)4-3-5-9(10)13/h3-5,13H,1-2H3 5-hydroxy-2,3-dimethyl-1,4-dihydronaphthalene-1,4-dione 202.21 10821969 BXGC0006585 Artonin A C30H30O7 CYONWSIQFYQFOS-UHFFFAOYSA-N CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C1C(O)=CC(O)=C4OC3(C)C)C2=O InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3 12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.02,1?.0?,13.0?,11.02?,2?]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one 502.56 14557102 CHEMBL516550 BXGC0006586 (??)-2-Hydroxy-2-phenylacetonitrile C8H7NO NNICRUQPODTGRU-UHFFFAOYSA-N OC(C#N)C1=CC=CC=C1 InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H 2-hydroxy-2-phenylacetonitrile 133.15 10758 CHEMBL1393845 BXGC0006587 Artonin B C30H30O7 IGNKZOMBJGAKHN-UHFFFAOYSA-N CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC(C(C)=C)C3=C1C(O)=CC(O)=C3O)C2=O InChI=1S/C30H30O7/c1-13(2)7-8-16-27-15(9-10-30(5,6)37-27)24(33)23-25(34)18-11-17(14(3)4)21-22(29(18)36-28(16)23)19(31)12-20(32)26(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3 5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.03,12.0?,?.01?,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one 502.56 11964501 CHEMBL462877 BXGC0006588 Vinaginsenoside R15 C42H72O15 HMCPMOZTKYWJSJ-FMIVXFBMSA-N CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H72O15/c1-37(2,53)12-9-13-42(8,57-36-33(52)31(50)29(48)24(19-44)56-36)20-10-15-40(6)27(20)21(45)16-25-39(5)14-11-26(46)38(3,4)34(39)22(17-41(25,40)7)54-35-32(51)30(49)28(47)23(18-43)55-35/h9,12,20-36,43-53H,10-11,13-19H2,1-8H3/b12-9+ 2-{[(4E)-2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 817.01 131751603 BXGC0006589 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one C10H16O2 ILDAKDTXKZPGJC-UHFFFAOYSA-N CC(C)=CC(=O)CC(C)(O)C=C InChI=1S/C10H16O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5-6,12H,1,7H2,2-4H3 6-hydroxy-2,6-dimethylocta-2,7-dien-4-one 168.23 71379147 BXGC0006590 (E)-5,8-Megastigmadien-4-one C13H20O CVDHBGKYPTUEAA-WAYWQWQTSA-N C\C=C/CC1=C(C)C(=O)CCC1(C)C InChI=1S/C13H20O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h5-6H,7-9H2,1-4H3/b6-5- 3-[(2Z)-but-2-en-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one 192.3 14109911 BXGC0006591 (5alpha,8beta,9beta)-5,9-Epoxy-3,6-megastigmadien-8-ol C13H20O2 ULAJGYNCWKGREU-UHFFFAOYSA-N CC1OC2(C)C=CCC(C)(C)C2=CC1O InChI=1S/C13H20O2/c1-9-10(14)8-11-12(2,3)6-5-7-13(11,4)15-9/h5,7-10,14H,6H2,1-4H3 2,5,5,8a-tetramethyl-3,5,6,8a-tetrahydro-2H-1-benzopyran-3-ol 208.3 101415508 BXGC0006592 Calamendiol C15H26O2 AHNGXHRYFGQWSL-UHFFFAOYSA-N CC(C)C1CCC(C)(O)C2CCC(=C)CC12O InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3 1-methyl-6-methylidene-4-(propan-2-yl)-decahydronaphthalene-1,4a-diol 238.37 12302239 BXGC0006593 (R)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-glucoside C16H19NO10 KZKDOIBDOJKQAC-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(NC(=O)C3(O)CC(O)=O)C=C2)C(O)C(O)C1O InChI=1S/C16H19NO10/c18-5-9-11(21)12(22)13(23)14(27-9)26-6-1-2-8-7(3-6)16(25,4-10(19)20)15(24)17-8/h1-3,9,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20) 2-(3-hydroxy-2-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-3-yl)acetic acid 385.32 131751604 BXGC0006594 (R)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-[glucosyl-(1->4)-glucoside] C22H29NO15 ADONHDUDLSXBIZ-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3=CC4=C(NC(=O)C4(O)CC(O)=O)C=C3)OC2CO)C(O)C(O)C1O InChI=1S/C22H29NO15/c24-5-10-13(28)14(29)16(31)20(36-10)38-18-11(6-25)37-19(17(32)15(18)30)35-7-1-2-9-8(3-7)22(34,4-12(26)27)21(33)23-9/h1-3,10-11,13-20,24-25,28-32,34H,4-6H2,(H,23,33)(H,26,27) 2-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 547.46 131751605 BXGC0006595 Cinncassiol D1 C20H32O5 RZCWUZMNOGOMNA-UHFFFAOYSA-N CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3 11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,?.0?,13.01?,1?]pentadecane-3,9,14-triol 352.47 75144797 BXGC0006596 Cinncassiol D1 glucoside C26H42O10 WJAZMOBIGFGGIP-UHFFFAOYSA-N CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2CCC(C)(O)C42)C13C InChI=1S/C26H42O10/c1-11(9-34-21-19(30)18(29)17(28)14(8-27)35-21)13-7-15-22(2)10-25(32)24(13,4)26(15,33)20(36-25)16-12(22)5-6-23(16,3)31/h11-21,27-33H,5-10H2,1-4H3 3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.02,?.0?,13.01?,1?]pentadecane-3,9,14-triol 514.61 131751606 BXGC0006597 Cinncassiol D2 C20H32O6 SHKTYUCWKCFSRV-UHFFFAOYSA-N CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CCC(C)(O)C42)C13C InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3 11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,?.0?,13.01?,1?]pentadecane-3,6,9,14-tetrol 368.46 75144798 BXGC0006598 Cinncassiol D2 glucoside C26H42O11 UPEGWQJBOXUCSZ-UHFFFAOYSA-N CC(COC1OC(CO)C(O)C(O)C1O)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CCC(C)(O)C42)C13C InChI=1S/C26H42O11/c1-11(9-35-20-17(30)16(29)15(28)13(8-27)36-20)12-7-14-21(2)10-25(33)23(12,4)26(14,34)19(37-25)18-22(3,31)5-6-24(18,21)32/h11-20,27-34H,5-10H2,1-4H3 3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.02,?.0?,13.01?,1?]pentadecane-3,6,9,14-tetrol 530.61 131751607 BXGC0006599 3-Hydroxy-4-butanolide C10H16O8 MQEPWBMWFIVRPS-UHFFFAOYSA-N OCC1OC(OC2COC(=O)C2)C(O)C(O)C1O InChI=1S/C10H16O8/c11-2-5-7(13)8(14)9(15)10(18-5)17-4-1-6(12)16-3-4/h4-5,7-11,13-15H,1-3H2 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one 264.23 72569818 BXGC0006600 4-Methoxy-1H-indole-3-acetonitrile C11H10N2O DHOVDDVYXBMXDM-UHFFFAOYSA-N COC1=CC=CC2=C1C(CC#N)=CN2 InChI=1S/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3 2-(4-methoxy-1H-indol-3-yl)acetonitrile 186.21 119406 CHEMBL2063293 BXGC0006601 cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester C27H38O18 LUBIAXCXQXWFFZ-HYXAFXHYSA-N COC1=C(O)C=CC(\C=C/C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C3O)C2O)=C1 InChI=1S/C27H38O18/c1-39-12-6-10(2-4-11(12)30)3-5-16(31)44-27-23(38)24(45-26-21(36)18(33)14(8-29)42-26)19(34)15(43-27)9-40-25-22(37)20(35)17(32)13(7-28)41-25/h2-6,13-15,17-30,32-38H,7-9H2,1H3/b5-3- 4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 650.58 131751608 BXGC0006602 (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol C30H50O4 VQVGNVXQGAGQRV-UHFFFAOYSA-N CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C3(O)CCC12CO3 InChI=1S/C30H50O4/c1-24(2)21-11-14-27(6)22(29(21)16-17-30(24,32)33-18-29)9-8-19-20(10-13-26(19,27)5)28(7)15-12-23(34-28)25(3,4)31/h19-23,31-32H,8-18H2,1-7H3 6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,1?.0?,?]nonadecan-15-ol 474.72 73804808 BXGC0006603 Thalictroidine C14H19NO2 DZUIOQIFAIDHJH-UHFFFAOYSA-N CN1CCCCC1CC(=O)C1=CC=C(O)C=C1 InChI=1S/C14H19NO2/c1-15-9-3-2-4-12(15)10-14(17)11-5-7-13(16)8-6-11/h5-8,12,16H,2-4,9-10H2,1H3 1-(4-hydroxyphenyl)-2-(1-methylpiperidin-2-yl)ethan-1-one 233.31 10489834 CHEMBL451122 BXGC0006604 Perillic acid C10H14O2 CDSMSBUVCWHORP-UHFFFAOYSA-N CC(=C)C1CCC(=CC1)C(O)=O InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12) 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid 166.22 1256 CHEMBL1373981 BXGC0006605 (14S)-14,15-Dihydroxy-8(17),13(16)-labdadien-19-oic acid C20H32O4 SHHPWUDUFQJUTF-UHFFFAOYSA-N CC12CCCC(C)(C1CCC(=C)C2CCC(=C)C(O)CO)C(O)=O InChI=1S/C20H32O4/c1-13-7-9-17-19(3,10-5-11-20(17,4)18(23)24)15(13)8-6-14(2)16(22)12-21/h15-17,21-22H,1-2,5-12H2,3-4H3,(H,23,24) 5-(4,5-dihydroxy-3-methylidenepentyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid 336.47 131751609 BXGC0006606 (E)-Resveratrol 4'-(6''-galloylglucoside) C27H26O12 HQQSMUBDNVIUPF-UPHRSURJSA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O InChI=1S/C27H26O12/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1- (6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate 542.49 131751610 BXGC0006607 2,3-Dihydro-2,3-dihydroxy-9-phenyl-1H-phenalen-1-one C19H14O3 XCXWPSAMZIDDPC-UHFFFAOYSA-N OC1C(O)C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1 InChI=1S/C19H14O3/c20-17-14-8-4-7-12-9-10-13(11-5-2-1-3-6-11)16(15(12)14)18(21)19(17)22/h1-10,17,19-20,22H 2,3-dihydroxy-9-phenyl-2,3-dihydro-1H-phenalen-1-one 290.31 85308851 BXGC0006608 Glabric acid C30H46O5 HFTWTHSIMCSLFQ-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(C(O)CC3(C)CCC12C)C(O)=O InChI=1S/C30H46O5/c1-25(2)20-8-11-30(7)23(27(20,4)10-9-21(25)32)19(31)14-17-18-15-28(5,24(34)35)22(33)16-26(18,3)12-13-29(17,30)6/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35) 3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 486.68 75144805 BXGC0006609 9-(4-Hydroxyphenyl)-2-methoxy-1H-phenalen-1-one C20H14O3 PXMSSFOVGYLJLV-UHFFFAOYSA-N COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=C(O)C=C1 InChI=1S/C20H14O3/c1-23-17-11-14-4-2-3-13-7-10-16(19(18(13)14)20(17)22)12-5-8-15(21)9-6-12/h2-11,21H,1H3 9-(4-hydroxyphenyl)-2-methoxy-1H-phenalen-1-one 302.32 71358480 BXGC0006610 Yucalexin B9 C20H28O3 KVDLINJXYLXARR-UHFFFAOYSA-N CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1=O)C=C2 InChI=1S/C20H28O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-14,16,23H,5-6,9-11H2,1-4H3 6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,1?.0?,?]hexadec-14-ene-7,12-dione 316.43 291684 BXGC0006611 9-(3,4-Dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one C22H18O4 HCRUKGWNADTRCE-UHFFFAOYSA-N COC1=CC2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC(OC)=C(OC)C=C1 InChI=1S/C22H18O4/c1-24-17-10-8-14(11-18(17)25-2)16-9-7-13-5-4-6-15-12-19(26-3)22(23)21(16)20(13)15/h4-12H,1-3H3 9-(3,4-dimethoxyphenyl)-2-methoxy-1H-phenalen-1-one 346.38 85846878 BXGC0006612 Medicagenic acid 3-O-b-D-glucuronide C36H54O12 QOOMNXCRAXXTJZ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O InChI=1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46) 3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid 678.81 14779966 BXGC0006613 2'',4'',6''-Triacetylglycitin C28H28O13 AAOWDCXVOOKARC-UHFFFAOYSA-N COC1=C(OC2OC(COC(C)=O)C(OC(C)=O)C(O)C2OC(C)=O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3 [3,5-bis(acetyloxy)-4-hydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate 572.51 131751611 BXGC0006614 Cucurbitacin D C30H44O7 SRPHMISUTWFFKJ-VAWYXSNFSA-N CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+ 14-[(4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-5,17-dione 516.67 5353546 BXGC0006615 Cucurbitacin I C30H42O7 NISPVUDLMHQFRQ-VAWYXSNFSA-N CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+ 14-[(4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-3,7-diene-5,17-dione 514.65 5353548 CHEMBL1717364 BXGC0006616 Artemin C15H22O4 CJLHTKGWEUGORV-UHFFFAOYSA-N CC1C2CCC3(C)C(O)CCC(=C)C3(O)C2OC1=O InChI=1S/C15H22O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h9-12,16,18H,1,4-7H2,2-3H3 6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-dodecahydronaphtho[1,2-b]furan-2-one 266.33 3678270 CHEMBL1595875 BXGC0006617 Coenzyme Q C59H90O4 ACTIUHUUMQJHFO-UPTCCGCDSA-N COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33, 2-[(2E,6E,10E,14E,18E,22E,26Z,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione 863.34 5281915 DB09270 U10 CHEMBL454801 BXGC0006618 Ubiquinone 9 C54H82O4 UUGXJSBPSRROMU-ZVXXWRBPSA-N COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione 795.23 BXGC0006619 (+)-alpha-Carene C10H16 BQOFWKZOCNGFEC-DTWKUNHWSA-N CC1=CC[C@H]2[C@@H](C1)C2(C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1 (1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene 136.23 442461 3V4 BXGC0006620 7-Hydroxy-5-(4-hydroxy-2-oxopentyl)-2-methylchromone 7-glucoside C21H26O10 UCHJBTMJIHWPDI-UHFFFAOYSA-N CC(O)CC(=O)CC1=CC(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C=C(C)O2 InChI=1S/C21H26O10/c1-9(23)3-12(24)5-11-6-13(7-15-17(11)14(25)4-10(2)29-15)30-21-20(28)19(27)18(26)16(8-22)31-21/h4,6-7,9,16,18-23,26-28H,3,5,8H2,1-2H3 5-(4-hydroxy-2-oxopentyl)-2-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 438.43 14524534 BXGC0006621 1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofuran C26H20O11 OKTVZZFJYXWBMZ-UHFFFAOYSA-N CC(=O)OC1=C(O)C=C2OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C3C2=C1 InChI=1S/C26H20O11/c1-11(27)33-20-9-17-19(10-18(20)32)37-26-22(17)25(36-14(4)30)23(34-12(2)28)21(24(26)35-13(3)29)15-5-7-16(31)8-6-15/h5-10,31-32H,1-4H3 10,12,13-tris(acetyloxy)-5-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.02,?]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate 508.43 13889540 BXGC0006622 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran C26H20O11 AXELIAYKPOXUSU-UHFFFAOYSA-N CC(=O)OC1=C(O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1 InChI=1S/C26H20O11/c1-11(27)33-20-10-19-17(9-18(20)32)22-25(36-14(4)30)23(34-12(2)28)21(15-5-7-16(31)8-6-15)24(26(22)37-19)35-13(3)29/h5-10,31-32H,1-4H3 10,12,13-tris(acetyloxy)-4-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.02,?]trideca-1(13),2,4,6,9,11-hexaen-5-yl acetate 508.43 131751612 BXGC0006623 22-Deoxoisocucurbitacin D C30H46O6 LTAMPOZNZZLEID-FMIVXFBMSA-N CC(C)(O)\C=C\CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18,20-21,23-24,32,34-36H,11,13-16H2,1-8H3/b12-9+ 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-4,17-dione 502.68 5474792 BXGC0006624 22-Deoxocucurbitacin D C30H46O6 IJFYQSUPMMVTOA-FMIVXFBMSA-N CC(C)(O)\C=C\CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C30H46O6/c1-25(2,35)12-9-13-29(7,36)23-20(32)15-27(5)21-11-10-17-18(14-19(31)24(34)26(17,3)4)30(21,8)22(33)16-28(23,27)6/h9-10,12,18-21,23,31-32,35-36H,11,13-16H2,1-8H3/b12-9+ 14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-5,17-dione 502.68 5474791 BXGC0006625 Cucurbitacin C C32H48O8 DGIGXLXLGBAJJN-BUHFOSPRSA-N CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+ (3E)-6-[5,13-dihydroxy-1-(hydroxymethyl)-6,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate 560.72 5874476 BXGC0006626 Epicatechin-(2beta->7,4beta->6)-catechin C30H24O12 BEPYKTSNKZMROV-UHFFFAOYSA-N OC1CC2=C(O)C3=C(OC4(OC5=C(C3C4O)C(O)=CC(O)=C5)C3=CC=C(O)C(O)=C3)C=C2OC1C1=CC(O)=C(O)C=C1 InChI=1S/C30H24O12/c31-13-7-19(36)24-22(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-23(42-30)10-21-14(27(25)38)9-20(37)28(40-21)11-1-3-15(32)17(34)5-11/h1-8,10,20,26,28-29,31-39H,9H2 7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.0?,?.01?,2?]henicosa-2(11),3,9,15(20),16,18-hexaene-3,6,17,19,21-pentol 576.5 13990878 BXGC0006627 Methyl 4,8-decadienoate C11H18O2 ZYNYTTXGMNCKDP-KPDBFRNYSA-N COC(=O)CC\C=C/CC\C=C/C InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3-,8-7- methyl (4Z,8Z)-deca-4,8-dienoate 182.26 131751613 BXGC0006628 BL IV C24H18O10 DTOIFOOSMQSUBD-UHFFFAOYSA-N CC(=O)OC1=C2OC3=C(C=C(O)C(O)=C3)C2=C(OC(C)=O)C(OC(C)=O)=C1C1=CC=C(O)C=C1 InChI=1S/C24H18O10/c1-10(25)31-21-19(13-4-6-14(28)7-5-13)22(32-11(2)26)24-20(23(21)33-12(3)27)15-8-16(29)17(30)9-18(15)34-24/h4-9,28-30H,1-3H3 4,6-bis(acetyloxy)-11,12-dihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.02,?]trideca-1(9),2,4,6,10,12-hexaen-3-yl acetate 466.39 10344454 BXGC0006629 (??)-Phenylalanine C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N NC(CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) (2S)-2-amino-3-phenylpropanoic acid 165.19 994 92701 CHEMBL25080 BXGC0006630 Protoleucomelone C30H24O13 LSEKLPKUWRDLKY-UHFFFAOYSA-N CC(=O)OC1=CC=C(C=C1)C1=C(OC(C)=O)C(OC(C)=O)=C2C(OC3=CC(OC(C)=O)=C(OC(C)=O)C=C23)=C1OC(C)=O InChI=1S/C30H24O13/c1-13(31)37-20-9-7-19(8-10-20)25-27(40-16(4)34)29(42-18(6)36)26-21-11-23(38-14(2)32)24(39-15(3)33)12-22(21)43-30(26)28(25)41-17(5)35/h7-12H,1-6H3 3,6,11,12-tetrakis(acetyloxy)-5-[4-(acetyloxy)phenyl]-8-oxatricyclo[7.4.0.02,?]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate 592.5 13889541 BXGC0006631 Prexanthoperol C20H26O3 KVTOPOITUALWOF-UHFFFAOYSA-N CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(=O)C2=O InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,18,21H,6-8H2,1-5H3 6-hydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-9,10-dione 314.42 628742 BXGC0006632 Curdione C15H24O2 KDPFMRXIVDLQKX-WDZFZDKYSA-N CC(C)C1CC(=O)C(C)CC\C=C(C)/CC1=O InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6- (6Z)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione 236.35 5362828 BXGC0006633 Menthanol C10H20O UODXCYZDMHPIJE-UHFFFAOYSA-N CC1CCC(CC1)C(C)(C)O InChI=1S/C10H20O/c1-8-4-6-9(7-5-8)10(2,3)11/h8-9,11H,4-7H2,1-3H3 2-(4-methylcyclohexyl)propan-2-ol 156.27 10353 CHEMBL4169727 BXGC0006634 Isospathulenol C15H24O FPRYGNYXOFHMLF-UHFFFAOYSA-N CC1=C2CCC(C)(O)C2C2C(CC1)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3 1,1,2,5-tetramethyl-1H,1aH,1bH,2H,3H,4H,6H,7H,7aH-cyclopropa[e]azulen-2-ol 220.35 14038848 BXGC0006635 Luteolin C15H10O6 IQPNAANSBPBGFQ-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 286.24 5280445 LU2 7459 CHEMBL151 BXGC0006636 Isoamberboin C15H20O4 ZAPNUFCAIXITRW-UHFFFAOYSA-N CC1C2C3OC(=O)C(C)C3C(O)CC(=C)C2CC1=O InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3 4-hydroxy-3,9-dimethyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione 264.32 14589063 BXGC0006637 Gingerenone C C20H22O4 JYHZFCAVESZNKO-HWKANZROSA-N COC1=C(O)C=CC(CCC(=O)\C=C\CCC2=CC=C(O)C=C2)=C1 InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+ (4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one 326.39 5317593 CHEMBL1270357 BXGC0006638 Procurcumadiol C15H22O3 MBUWIGIPGMJVMN-UHFFFAOYSA-N CC(C)=C1CC2(O)C(CCC2(C)O)C(C)=CC1=O InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3 3,3a-dihydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one 250.33 14633011 BXGC0006639 3-Hydroxy-1,10-bisaboladien-9-one C15H24O2 OZDOAMOSJAOPRV-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1CCC(C)(O)C=C1 InChI=1S/C15H24O2/c1-11(2)9-14(16)10-12(3)13-5-7-15(4,17)8-6-13/h5,7,9,12-13,17H,6,8,10H2,1-4H3 6-(4-hydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one 236.35 14633003 BXGC0006640 Encelin C15H16O3 LXMUZMFQJGRVFW-UHFFFAOYSA-N CC12CC3OC(=O)C(=C)C3CC1C(=C)C(=O)C=C2 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3 8a-methyl-3,5-dimethylidene-2H,3H,3aH,4H,4aH,5H,6H,8aH,9H,9aH-naphtho[2,3-b]furan-2,6-dione 244.29 329302 CHEMBL2000615 BXGC0006641 Momordicinin C30H46O2 PKMBOLUTQNQQBP-UHFFFAOYSA-N CC1CCC23COC4(C=CC5C6(C)CCC(=O)C(C)(C)C6CCC5(C)C4(C)CC2)C3C1C InChI=1S/C30H46O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-22,24H,8-9,11-14,16-18H2,1-7H3 4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,1?.0?,1?.0?,1?.0?,13]tetracos-15-en-10-one 438.69 14526924 BXGC0006642 Cyanocobalamin C63H88CoN14O14P RMRCNWBMXRMIRW-UHFFFAOYSA-L C12N3C4=CC(=C(C)C=C4[N]([Co+]456(N7C8=C(C9=[N]4C(C(C9(C)CC(N)=O)CCC(N)=O)=CC4=[N]5C(C(C4(C)C)CCC(N)=O)=C(C4=[N]6C(C(C4(C)CCC(=O)NCC(C)OP([O-])(=O)OC(C1O)C(CO)O2)CC(N)=O)C7(C(C8CCC(N)=O)(C)CC(N)=O)C)C)C)C#N)=C3)C InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71- [(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,9,14-tris(2-carbamoylethyl)-3,8,19-tris(carbamoylmethyl)-18-(2-{[(2R)-2-[({[(2R,3S,4R,5S)-5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]propyl]carbamoyl}ethyl 1355.37 BXGC0006643 (E,E)-2,4-Hexadienal C6H8O BATOPAZDIZEVQF-IAROGAJJSA-N C\C=C\C=C/C=O InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4- (2Z,4E)-hexa-2,4-dienal 96.13 11829369 BXGC0006644 Methyl (2E,4Z)-decadienoate C11H18O2 SFHSEXGIVSBRRK-UQGDGPGGSA-N CCCCC\C=C/C=C/C(=O)OC InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-10H,3-6H2,1-2H3/b8-7-,10-9+ methyl (2E,4Z)-deca-2,4-dienoate 182.26 6436336 BXGC0006645 Cholesterol C27H46O HVYWMOMLDIMFJA-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol 386.65 304 CHEMBL3184306 BXGC0006646 Tomatidine C27H45NO2 XYNPYHXGMWJBLV-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3 5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-6,2'-piperidine]-16-ol 415.65 312827 BXGC0006647 Thymoquinone C10H12O2 KEQHJBNSCLWCAE-UHFFFAOYSA-N CC(C)C1=CC(=O)C(C)=CC1=O InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione 164.2 10281 IMW 166686 CHEMBL1672002 BXGC0006648 Vaccinoside C25H28O13 WJPRKOJNQIZCGY-ZZXKWVIFSA-N OCC1OC(OC2OC=C(C3C=CC(O)(COC(=O)\C=C\C4=CC=C(O)C=C4)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C25H28O13/c26-9-16-19(29)20(30)21(31)24(37-16)38-23-18-14(15(10-35-23)22(32)33)7-8-25(18,34)11-36-17(28)6-3-12-1-4-13(27)5-2-12/h1-8,10,14,16,18-21,23-24,26-27,29-31,34H,9,11H2,(H,32,33)/b6-3+ 7-hydroxy-7-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid 536.48 131751614 BXGC0006649 Notoginsenoside Fe C47H80O17 MYBAONSAUGZRAX-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-59-40-37(56)33(52)26(20-49)60-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)32(51)25(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}oxane-3,4,5-triol 917.13 73157876 BXGC0006650 Bullatanocin C37H66O8 HKMBLJVHVBJAIH-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 3-[9-(5-{1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxynonyl]-5-methyl-2,5-dihydrofuran-2-one 638.92 132942 BXGC0006651 Annonin XIV C37H66O8 DOHLFOVCRSOEOJ-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CC(O)C(O1)C1OC(CC1O)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-5-6-7-13-16-19-22-29(38)33-25-31(40)35(44-33)36-32(41)26-34(45-36)30(39)23-20-17-14-11-9-8-10-12-15-18-21-28-24-27(2)43-37(28)42/h24,27,29-36,38-41H,3-23,25-26H2,1-2H3 3-(13-hydroxy-13-{4-hydroxy-5-[3-hydroxy-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one 638.92 14608523 BXGC0006652 Notoginsenoside Fc C58H98O26 XBGLCVZQMWKHFC-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)41(69)40(68)31(80-51)23-77-49-44(72)36(64)27(62)21-75-49)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-52-47(42(70)38(66)29(19-59)78-52)83-53-48(43(71)39(67)30(20-60)79-5 2-[(2-{5-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[ 1211.38 131751615 BXGC0006653 Saussurea lactone C15H22O2 LMNJALUUIMXUQQ-UHFFFAOYSA-N CC1C2CCC(C)(C=C)C(C2OC1=O)C(C)=C InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3 6-ethenyl-3,6-dimethyl-7-(prop-1-en-2-yl)-octahydro-1-benzofuran-2-one 234.33 556963 BXGC0006654 Ginsenoside Rf C42H72O14 UZIOUZHBUYLDHW-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3 2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 801.01 4483443 BXGC0006655 Icariside E5 C26H34O11 UFFRBCKYXMEITK-ARJAWSKDSA-N COC1=CC(\C=C/CO)=CC(C(CO)CC2=CC(OC)=C(O)C=C2)=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3- (2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 522.54 BXGC0006656 Isopentyl beta-D-glucoside C11H22O6 PPOCTRFLRHRTTR-UHFFFAOYSA-N CC(C)CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C11H22O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h6-15H,3-5H2,1-2H3 2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol 250.29 17978147 BXGC0006657 Ligustroside C25H32O12 GMQXOLRKJQWPNB-FAWHCFPASA-N [H][C@]1(CC(=O)OCCC2=CC=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16-,18+,20+,21-,22+,24-,25-/m0/s1 methyl (2S,3Z,4S)-3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 524.51 10392063 BXGC0006658 7-Hydroxybutylidenephthalide 7-glucoside C18H22O8 LNWJAAMNXBMBCE-UXBLZVDNSA-N CCC\C=C1\OC(=O)C2=C1C=CC=C2OC1OC(CO)C(O)C(O)C1O InChI=1S/C18H22O8/c1-2-3-6-10-9-5-4-7-11(13(9)17(23)24-10)25-18-16(22)15(21)14(20)12(8-19)26-18/h4-7,12,14-16,18-22H,2-3,8H2,1H3/b10-6+ (3E)-3-butylidene-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3-dihydro-2-benzofuran-1-one 366.36 131751617 BXGC0006659 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside) C21H24O11 CCRZCLUIQCKUKD-IZZDOVSWSA-N CCC\C=C1\OC(=O)C2=C1C=CC=C2OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O InChI=1S/C21H24O11/c1-2-3-6-11-10-5-4-7-12(16(10)20(28)30-11)31-21-19(27)18(26)17(25)13(32-21)9-29-15(24)8-14(22)23/h4-7,13,17-19,21,25-27H,2-3,8-9H2,1H3,(H,22,23)/b11-6+ 3-[(6-{[(1E)-1-butylidene-3-oxo-1,3-dihydro-2-benzofuran-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 452.41 131751618 BXGC0006660 4-Methoxybenzyl O-(2-sulfoglucoside) C14H20O10S LILHPDXFNPJEJC-UHFFFAOYSA-N COC1=CC=C(COC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1 InChI=1S/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20) [4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl]oxidanesulfonic acid 380.37 74083239 BXGC0006661 1-Methoxy-3-(4-hydroxyphenyl)-2E-propenal 4'-glucoside C16H22O7 NZZJDBVBBHYGQX-NSCUHMNNSA-N COC\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C16H22O7/c1-21-8-2-3-10-4-6-11(7-5-10)22-16-15(20)14(19)13(18)12(9-17)23-16/h2-7,12-20H,8-9H2,1H3/b3-2+ 2-(hydroxymethyl)-6-{4-[(1E)-3-methoxyprop-1-en-1-yl]phenoxy}oxane-3,4,5-triol 326.34 131751619 BXGC0006662 Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester C29H42O19 PQBHLKVDBLIZKB-SNAWJCMRSA-N COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C3O)C2O)=CC(OC)=C1OC InChI=1S/C29H42O19/c1-40-12-6-11(7-13(41-2)25(12)42-3)4-5-17(32)47-29-24(39)26(48-28-22(37)19(34)15(9-31)45-28)20(35)16(46-29)10-43-27-23(38)21(36)18(33)14(8-30)44-27/h4-7,14-16,18-24,26-31,33-39H,8-10H2,1-3H3/b5-4+ 4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate 694.63 131751620 BXGC0006663 4-Methoxybenzenepropanol 1-(2-sulfoglucoside) C16H24O10S NFHUINPPHVBFGH-UHFFFAOYSA-N COC1=CC=C(CCCOC2OC(CO)C(O)C(O)C2OS(O)(=O)=O)C=C1 InChI=1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22) [4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]oxan-3-yl]oxidanesulfonic acid 408.42 74087011 BXGC0006664 Phytofluene C40H62 OVSVTCFNLSGAMM-GGTPQIBESA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C\C=C(\C)/C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15-,35-21-,36-22-,37-27+,38-28+,39-29+,40-30+ (6E,10E,12E,14E,16E,18E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene 542.92 BXGC0006665 8-Nonen-3-one C9H16O URHJFGWIPKNQFW-UHFFFAOYSA-N CCC(=O)CCCCC=C InChI=1S/C9H16O/c1-3-5-6-7-8-9(10)4-2/h3H,1,4-8H2,2H3 non-8-en-3-one 140.22 10396926 BXGC0006666 Methyl 5-(1-Propynyl)-2-thiophenepropanoate C11H12O2S UOKDPAAQNNWFSY-UHFFFAOYSA-N COC(=O)CCC1=CC=C(S1)C#CC InChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-6H,7-8H2,1-2H3 methyl 3-[5-(prop-1-yn-1-yl)thiophen-2-yl]propanoate 208.28 101415390 BXGC0006667 Hydroxystrobilurin D C26H34O7 NONWIHHDNSSAAO-HUGQQNFDSA-N CO\C=C(/C(=O)OC)\C(\CO)=C/C=C\C1=CC2=C(OCC(OCC=C(C)C)C(C)(C)O2)C=C1 InChI=1S/C26H34O7/c1-18(2)12-13-31-24-17-32-22-11-10-19(14-23(22)33-26(24,3)4)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3/b8-7-,20-9-,21-16- methyl (2Z,3E,5Z)-6-{4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-3-(hydroxymethyl)-2-(methoxymethylidene)hexa-3,5-dienoate 458.54 131751621 BXGC0006668 Sodium borohydride BH4Na YOQDYZUWIQVZSF-UHFFFAOYSA-N [BH4-].[Na+] InChI=1S/BH4.Na/h1H4;/q-1;+1 sodium boranuide 37.83 4311764 BXGC0006669 Wasalexin A C13H14N2O2S2 JJQPWCPYNJNWID-CSKARUKUSA-N CON1C(=O)\C(=C\N=C(SC)SC)C2=CC=CC=C12 InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8+ (3E)-3-({[bis(methylsulfanyl)methylidene]amino}methylidene)-1-methoxy-2,3-dihydro-1H-indol-2-one 294.39 44333108 CHEMBL103746 BXGC0006670 1,4-Di-O-caffeoylquinic acid C25H24O12 IYXQRCXQQWUFQV-PSEXTPKNSA-N O[C@@H]1C[C@](C(=O)O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 (1S,3R,4S,5R)-1,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-3,5-dihydroxycyclohexane-1-carboxylic acid 516.45 BXGC0006671 (1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid C16H17N3O2S YHAYSIGUKKXZJH-UHFFFAOYSA-N OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21) 1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid 315.39 3004297 BXGC0006672 Wasalexin B C13H14N2O2S2 JJQPWCPYNJNWID-NTMALXAHSA-N CON1C(=O)\C(=C/N=C(SC)SC)C2=CC=CC=C12 InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8- (3Z)-3-({[bis(methylsulfanyl)methylidene]amino}methylidene)-1-methoxy-2,3-dihydro-1H-indol-2-one 294.39 11380859 BXGC0006673 3,7-Dimethyl-5-octene-1,7-diol 1-glucoside C16H30O7 ZCDKJIRLFSPIQI-QPJJXVBHSA-N CC(CCOC1OC(CO)C(O)C(O)C1O)C\C=C\C(C)(C)O InChI=1S/C16H30O7/c1-10(5-4-7-16(2,3)21)6-8-22-15-14(20)13(19)12(18)11(9-17)23-15/h4,7,10-15,17-21H,5-6,8-9H2,1-3H3/b7-4+ 2-{[(5E)-7-hydroxy-3,7-dimethyloct-5-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 334.41 131751622 BXGC0006674 (1R,3S,4S)-1,8-Epoxy-p-menthan-3-ol glucoside C16H28O7 WPVRGZPCRCFTNS-UHFFFAOYSA-N CC1(C)OC2(C)CCC1C(C2)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)6-9(8)21-14-13(20)12(19)11(18)10(7-17)22-14/h8-14,17-20H,4-7H2,1-3H3 2-(hydroxymethyl)-6-({1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-yl}oxy)oxane-3,4,5-triol 332.39 73815049 BXGC0006675 4-Demethylsimmondsin 2'-(E)-ferulate C25H31NO12 KZBHGKPXLHDZDW-VKIZFATHSA-N COC1C(O)CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C1O InChI=1S/C25H31NO12/c1-34-17-9-12(3-5-14(17)28)4-6-19(30)38-24-22(33)21(32)18(11-27)37-25(24)36-16-10-15(29)23(35-2)20(31)13(16)7-8-26/h3-7,9,15-16,18,20-25,27-29,31-33H,10-11H2,1-2H3/b6-4+,13-7- 2-{[(2E)-2-(cyanomethylidene)-3,5-dihydroxy-4-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 537.51 131751623 BXGC0006676 3-Demethylsimmondsin 2'-(Z)-ferulate C25H31NO12 RSANRMXIULPPSK-LNPZZTDESA-N COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1O InChI=1S/C25H31NO12/c1-34-16-9-12(3-5-14(16)28)4-6-19(29)38-24-23(33)22(32)18(11-27)37-25(24)36-15-10-17(35-2)21(31)20(30)13(15)7-8-26/h3-7,9,15,17-18,20-25,27-28,30-33H,10-11H2,1-2H3/b6-4-,13-7- 2-{[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 537.51 131751624 BXGC0006677 Epidermin C11H19NO6 GDSYPXWUHMRTHT-UHFFFAOYSA-N CC(C)(CC#N)OC1OC(CO)C(O)C(O)C1O InChI=1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3 3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile 261.27 14559840 BXGC0006678 (2R*,3R*)-1,2,3-Butanetriol C4H10O3 YAXKTBLXMTYWDQ-UHFFFAOYSA-N CC(O)C(O)CO InChI=1S/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3 butane-1,2,3-triol 106.12 20497 BXGC0006679 Nordihydrocapsiate C17H26O4 BXBVPYSHEOQGHP-UHFFFAOYSA-N COC1=C(O)C=CC(COC(=O)CCCCCC(C)C)=C1 InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3 (4-hydroxy-3-methoxyphenyl)methyl 7-methyloctanoate 294.39 9817607 BXGC0006680 Capsiate C18H26O4 ZICNYIDDNJYKCP-SOFGYWHQSA-N COC1=C(O)C=CC(COC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3/b8-6+ (4-hydroxy-3-methoxyphenyl)methyl (6E)-8-methylnon-6-enoate 306.4 9839519 BXGC0006681 Dihydrocapsiate C18H28O4 RBCYRZPENADQGZ-UHFFFAOYSA-N COC1=C(O)C=CC(COC(=O)CCCCCCC(C)C)=C1 InChI=1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3 (4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate 308.41 9873754 BXGC0006682 cis-p-Menthane-1,7,8-triol C10H20O3 TVWCVYDBLMOUAI-UHFFFAOYSA-N CC(C)(O)C1CCC(O)(CO)CC1 InChI=1S/C10H20O3/c1-9(2,12)8-3-5-10(13,7-11)6-4-8/h8,11-13H,3-7H2,1-2H3 1-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohexan-1-ol 188.26 126863 BXGC0006683 cis-p-Menthane-1,7,8-triol 8-glucoside C16H30O8 PHDIOUHOXBJRFB-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)CC1 InChI=1S/C16H30O8/c1-15(2,9-3-5-16(22,8-18)6-4-9)24-14-13(21)12(20)11(19)10(7-17)23-14/h9-14,17-22H,3-8H2,1-2H3 2-({2-[4-hydroxy-4-(hydroxymethyl)cyclohexyl]propan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 350.4 85216187 BXGC0006684 Vitisifuran A C56H40O12 NOZYZQHNBQSLNF-HNQUOIGGSA-N OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C(C(C3C2=C(O)C=CC(\C=C\C3=CC(O)=CC4=C3C(=C(O4)C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3)=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1 InChI=1S/C56H40O12/c57-32-10-4-28(5-11-32)49-50(41-22-38(63)26-47-52(41)54(42-21-37(62)24-45(66)51(42)49)56(68-47)30-8-14-34(59)15-9-30)40-19-27(2-18-43(40)64)1-3-31-20-36(61)25-46-48(31)53(39-17-16-35(60)23-44(39)65)55(67-46)29-6-12-33(58)13-7-29/h1-26,4 9-{5-[(E)-2-[3-(2,4-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl}-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,?.01?,1?]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol 904.91 131751625 BXGC0006685 (1S,2S,4S)-1,8-Epoxy-p-menthane-2,7-diol 2-O-b-D-glucoside C16H28O8 IULDBYINDUBFDT-UHFFFAOYSA-N [H]C12CCC(CO)(OC1(C)C)C(C2)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O8/c1-15(2)8-3-4-16(7-18,24-15)10(5-8)23-14-13(21)12(20)11(19)9(6-17)22-14/h8-14,17-21H,3-7H2,1-2H3 2-(hydroxymethyl)-6-{[1-(hydroxymethyl)-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy}oxane-3,4,5-triol 348.39 85170188 BXGC0006686 Neoacrimarine J C28H23NO9 LCGFAZIBUURPDA-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(O)C=C1 InChI=1S/C28H23NO9/c1-28(2)27(34)26(21-18(38-28)8-4-12-5-9-19(32)36-24(12)21)37-25-16(30)7-6-14-22(25)29-15-10-13(35-3)11-17(31)20(15)23(14)33/h4-11,26-27,30-31,34H,1-3H3,(H,29,33) 1,6-dihydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3-methoxy-9,10-dihydroacridin-9-one 517.48 10506059 BXGC0006687 Neoacrimarine I C29H25NO9 MHUAXBOYNZWGTG-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2)C(OC2C(O)C(C)(C)OC3=C2C2=C(C=CC(=O)O2)C=C3)=C(OC)C=C1 InChI=1S/C29H25NO9/c1-29(2)28(34)27(22-18(39-29)8-5-13-6-10-20(32)37-25(13)22)38-26-19(36-4)9-7-15-23(26)30-16-11-14(35-3)12-17(31)21(16)24(15)33/h5-12,27-28,31,34H,1-4H3,(H,30,33) 1-hydroxy-5-({13-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),5,8-tetraen-14-yl}oxy)-3,6-dimethoxy-9,10-dihydroacridin-9-one 531.51 10697534 BXGC0006688 (E)-Ribosylzeatin 5''-phosphate C15H22N5O8P IRILMCCKFANGJQ-KRXBUXKQSA-N C\C(CO)=C/CNC1=C2N=CN(C3OC(COP(O)(O)=O)C(O)C3O)C2=NC=N1 InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/b8-2+ {[3,4-dihydroxy-5-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid 431.34 14482215 BXGC0006689 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside C28H34O12 AQOVBCDOFOOETK-KAPITKBASA-N COC1=CC=C(C=C1OC)C1=COC2=C(CCC(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C1=O InChI=1S/C28H34O12/c1-28(2,35)8-7-14-18(39-27-25(34)24(33)23(32)20(11-29)40-27)10-16(30)21-22(31)15(12-38-26(14)21)13-5-6-17(36-3)19(9-13)37-4/h5-6,9-10,12,20,23-25,27,29-30,32-35H,7-8,11H2,1-4H3/t20-,23-,24+,25-,27-/m1/s1 3-(3,4-dimethoxyphenyl)-5-hydroxy-8-(3-hydroxy-3-methylbutyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 562.56 10793018 BXGC0006690 Lupiwighteone hydrate 7-glucoside C26H30O11 TXTMNYOFDDIPOC-UHFFFAOYSA-N CC(C)(O)CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(O)C=C1 InChI=1S/C26H30O11/c1-26(2,34)8-7-14-17(36-25-23(33)22(32)21(31)18(10-27)37-25)9-16(29)19-20(30)15(11-35-24(14)19)12-3-5-13(28)6-4-12/h3-6,9,11,18,21-23,25,27-29,31-34H,7-8,10H2,1-2H3 5-hydroxy-8-(3-hydroxy-3-methylbutyl)-3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 518.51 131751626 BXGC0006691 24-Propylcholestan-3-ol C30H54O PRYZFHOWQYCASL-UHFFFAOYSA-N CCCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C30H54O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h20-28,31H,7-19H2,1-6H3 2,15-dimethyl-14-[5-(propan-2-yl)octan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 430.75 14101622 BXGC0006692 Betavulgaroside VIII C46H68O20 JFNPDXITRQKPBX-UHFFFAOYSA-N CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C1O)C(O)=O InChI=1S/C46H68O20/c1-20-9-14-46(41(60)66-39-30(52)29(51)28(50)23(18-47)62-39)16-15-44(5)21(22(46)17-20)7-8-25-43(4)12-11-26(42(2,3)24(43)10-13-45(25,44)6)63-40-32(54)34(31(53)35(65-40)37(58)59)64-38(33(55)36(56)57)61-19-27(48)49/h7,22-26,28-35,38-40,47,5 6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxan 941.02 85229710 BXGC0006693 Betavulgaroside X C46H70O18 BOUDARFVWGDGSN-UHFFFAOYSA-N CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O InChI=1S/C46H70O18/c1-20-9-14-46(41(58)64-39-32(53)30(51)29(50)24(18-47)60-39)16-15-44(5)21(22(46)17-20)7-8-26-43(4)12-11-27(42(2,3)25(43)10-13-45(26,44)6)61-40-34(55)35(33(54)36(63-40)37(56)57)62-38-31(52)28(49)23(48)19-59-38/h7,22-36,38-40,47-55H,1,8-19 6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic 911.04 85287103 BXGC0006694 (3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside] C40H66O12 IIGCLRZFLHHLGL-UHFFFAOYSA-N CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C40H66O12/c1-35(19-41)15-22-21-7-8-26-37(3)11-10-28(51-34-31(48)32(24(44)18-50-34)52-33-30(47)29(46)23(43)17-49-33)38(4,20-42)25(37)9-12-40(26,6)39(21,5)14-13-36(22,2)27(45)16-35/h7,22-34,41-48H,8-20H2,1-6H3 2-[(3,5-dihydroxy-2-{[9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-4-yl)oxy]oxane-3,4,5-triol 738.94 131751627 BXGC0006695 27-Hydroxybullatacin C37H66O8 AJWQQZIFWOFRRM-UHFFFAOYSA-N CCCCCCCC(O)CCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-5-10-13-16-29(38)19-20-32(41)34-22-24-36(45-34)35-23-21-33(44-35)31(40)18-15-12-9-7-6-8-11-14-17-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 3-(13-{5-[5-(1,4-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-2,13-dihydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one 638.92 131751628 BXGC0006696 Phosphoric acid H3O4P NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) phosphoric acid 98 1004 14671 CHEMBL1187 BXGC0006697 Water H2O XLYOFNOQVPJJNP-UHFFFAOYSA-N O InChI=1S/H2O/h1H2 water 18.02 962 O CHEMBL1098659 BXGC0006698 Orthoperiodic acid H5IO6 TWLXDPFBEPBAQB-UHFFFAOYSA-N O[I](O)(O)(O)(O)=O InChI=1S/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7) tetrahydroxyiodous acid 227.94 25289 BXGC0006699 Diammonium sulfide H8N2S UYJXRRSPUVSSMN-UHFFFAOYSA-P [NH4+].[NH4+].[S--] InChI=1S/2H3N.S/h2*1H3;/q;;-2/p+2 diammonium sulfanediide 68.14 25519 BXGC0006700 Nitrogen N2 IJGRMHOSHXDMSA-UHFFFAOYSA-N N#N InChI=1S/N2/c1-2 diazyne 28.01 947 HDZ CHEMBL142438 BXGC0006701 Selenium Se BUGBHKTXTAQXES-UHFFFAOYSA-N [Se] InChI=1S/Se selandiylium 78.96 6326970 BXGC0006702 Lansiumarin B C21H22O6 NNZMYFZCHMIZMN-OVXNXNIRSA-N C\C(C\C=C\C(C)(C)OO)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C21H22O6/c1-14(5-4-10-21(2,3)27-23)8-11-25-20-18-16(9-12-24-18)13-15-6-7-17(22)26-19(15)20/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+ 9-{[(2E,5E)-7-hydroperoxy-3,7-dimethylocta-2,5-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one 370.4 10499386 BXGC0006703 Lansiumarin A C21H20O5 XWVDCVZOOVTJKF-RIYZIHGNSA-N C\C(CCC(=O)C(C)=C)=C/COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C21H20O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12H,1,4,6,10H2,2-3H3/b14-8+ 9-{[(2E)-3,7-dimethyl-6-oxoocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one 352.38 11792299 BXGC0006704 Lansiumarin C C21H22O5 DBHLROWQWPSCQG-RIYZIHGNSA-N CC(=C)C(O)CC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C21H22O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12,17,22H,1,4,6,10H2,2-3H3/b14-8+ 9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one 354.4 10498320 BXGC0006705 2',3'-Dihydro-phytomenadione C31H48O2 XOQNYHSBHIIJMQ-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)CCC1=C(C)C(=O)C2=CC=CC=C2C1=O InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-19,22-25H,9-17,20-21H2,1-6H3 2-methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,4-dihydronaphthalene-1,4-dione 452.71 152059 CHEMBL2068846 BXGC0006706 Acteoside C29H36O15 FBSKJMQYURKNSU-QPJJXVBHSA-N CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+ 6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.59 5459010 BXGC0006707 2-(4-Methylphenyl)-1-propanol C10H14O CLFDIFDNDWRHJF-UHFFFAOYSA-N CC(CO)C1=CC=C(C)C=C1 InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-6,9,11H,7H2,1-2H3 2-(4-methylphenyl)propan-1-ol 150.22 95376 BXGC0006708 9-Decenal C10H18O AKMSQWLDTSOVME-UHFFFAOYSA-N C=CCCCCCCCC=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h2,10H,1,3-9H2 dec-9-enal 154.25 162392 BXGC0006709 Torososide B C40H52O25 PIFVMMPDYLWDPU-UHFFFAOYSA-N COC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C1 InChI=1S/C40H52O25/c1-11-3-13-21(15(43)4-11)28(49)22-14(23(13)44)5-12(57-2)6-16(22)60-39-33(54)30(51)25(46)19(63-39)10-59-38-35(56)36(27(48)18(8-42)62-38)65-40-34(55)31(52)26(47)20(64-40)9-58-37-32(53)29(50)24(45)17(7-41)61-37/h3-6,17-20,24-27,29-43,45-48 1-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-hydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione 932.83 85084774 BXGC0006710 2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene C12H12O2S LLZQYUSTIRVCPF-MDZDMXLPSA-N C1COC2(C1)O\C(=C\C1=CC=CS1)C=C2 InChI=1S/C12H12O2S/c1-3-11(15-8-1)9-10-4-6-12(14-10)5-2-7-13-12/h1,3-4,6,8-9H,2,5,7H2/b10-9+ (2E)-2-(thiophen-2-ylmethylidene)-1,6-dioxaspiro[4.4]non-3-ene 220.29 12045806 BXGC0006711 Methyl (Z)-5-(1-propynyl)-2-thienylacrylate C11H10O2S XXSPOWNRZKCIRF-FPLPWBNLSA-N COC(=O)\C=C/C1=CC=C(S1)C#CC InChI=1S/C11H10O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-8H,1-2H3/b8-7- methyl (2Z)-3-[5-(prop-1-yn-1-yl)thiophen-2-yl]prop-2-enoate 206.26 131751629 BXGC0006712 3-Hydroxychavicol 1-glucoside C15H20O7 SUXVWSIPTXXPOZ-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(CC=C)C=C2)C(O)C(O)C1O InChI=1S/C15H20O7/c1-2-3-8-4-5-10(9(17)6-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h2,4-6,11-20H,1,3,7H2 2-[2-hydroxy-4-(prop-2-en-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 312.32 78384828 BXGC0006713 4',6'-Dihydroxy-2'-methoxyacetophenone 6'-glucoside C15H20O9 YIVAJDUKDDJWPS-UHFFFAOYSA-N COC1=C(C(C)=O)C(OC2OC(CO)C(O)C(O)C2O)=CC(O)=C1 InChI=1S/C15H20O9/c1-6(17)11-8(22-2)3-7(18)4-9(11)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3 1-(4-hydroxy-2-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one 344.31 131751630 BXGC0006714 4-(4-Hydroxyphenyl)-2-butanone glucoside C16H22O7 IDONYWHRKBUDOR-UHFFFAOYSA-N CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3 4-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one 326.34 22376357 BXGC0006715 (R)-2,4-Dihydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one C9H9NO5 GDNZNIJPBQATCZ-UHFFFAOYSA-N COC1=CC2=C(C=C1)N(O)C(=O)C(O)O2 InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 2,4-dihydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 211.17 2358 CHEMBL2269101 BXGC0006716 Pitheduloside B C46H74O16 WBBKABSSSHJZGN-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 883.07 76152479 BXGC0006717 Pitheduloside F C52H84O21 KFZSKNXELYGVEA-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C52H84O21/c1-47(2)14-16-52(46(64)65)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)71-45-41(73-43-39(63)36(60)34(58)27(19-53)69-43)37(61)35(59)28(70-45)22-68-44-40(33(57)26(55)21-67-44)72-42-38(62)32(56)25(54)20-66-4 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro 1045.21 75243195 BXGC0006718 Xanthohumol B C21H22O6 GUQGMEWOCKDLDE-RMKNXTFCSA-N COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C2CC(O)C(C)(C)OC2=C1 InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+ (2E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 370.4 9799506 CHEMBL520430 BXGC0006719 Betavulgaroside IX C52H80O24 SNRZYTINECPXAE-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(OC7OCC(O)C(O)C7O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C52H80O24/c1-47(2)14-16-52(46(68)76-43-34(61)32(59)31(58)25(19-53)71-43)17-15-50(6)22(23(52)18-47)8-9-27-49(5)12-11-28(48(3,4)26(49)10-13-51(27,50)7)72-44-36(63)37(35(62)38(74-44)40(64)65)73-45(70-21-29(55)56)39(41(66)67)75-42-33(60)30(57)24(54)2 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]ethoxy]-3 1089.18 131751631 BXGC0006720 Spinacoside C C46H70O19 DVEJWYUSLPQXTD-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C46H70O19/c1-41(2)14-16-46(40(59)65-37-30(52)29(51)28(50)23(19-47)61-37)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)62-38-32(54)33(31(53)34(64-38)35(55)56)63-39(36(57)58)60-20-27(48)49/h8,22-26,28-34,37-39,47,50-5 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid 927.04 85118552 BXGC0006721 Nickel Ni PXHVJJICTQNCMI-UHFFFAOYSA-N [Ni] InChI=1S/Ni nickel(2+) ion 58.69 935 BXGC0006722 Spinacoside D C40H60O14 WEUHEQAOZHTARY-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C40H60O14/c1-35(2)14-16-40(34(49)50)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)52-32-27(44)28(26(43)29(54-32)30(45)46)53-33(31(47)48)51-19-25(41)42/h8,21-24,26-29,32-33,43-44H,9-19H2,1-7H3,(H,41,42)(H,45,46)(H,47 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-[carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid 764.9 131751632 BXGC0006723 Cheritamine C40H68N2O LXLNMBSRXCWRHE-WAYWQWQTSA-N CCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 InChI=1S/C40H68N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-40(43)41-35-34-37-36-42-39-32-30-29-31-38(37)39/h5-6,29-32,36,42H,2-4,7-28,33-35H2,1H3,(H,41,43)/b6-5- (25Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide 592.98 101428698 BXGC0006724 Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside C19H25NO8 GWMMTXPUFREJAY-UHFFFAOYSA-N CCOC(=O)C(CC1=CNC2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3 ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate 395.4 131751633 BXGC0006725 (1S,2S,4S)-1,8-Epoxy-p-menthane-2,4-diol 2-O-b-D-glucoside C16H28O8 KTPRFNBCDRCCJW-UHFFFAOYSA-N CC1(C)OC2(C)CCC1(O)CC2OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O8/c1-14(2)16(21)5-4-15(3,24-14)9(6-16)23-13-12(20)11(19)10(18)8(7-17)22-13/h8-13,17-21H,4-7H2,1-3H3 2-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 348.39 73657190 BXGC0006726 (2b,3b)-Dihydroxy-30-nor-12,20(29)-oleanadiene-28-glucopyranosyloxy-23-oic acid 3-glucuronide C41H60O17 UDJQXYVUQBGNDM-UHFFFAOYSA-N CC12CC(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C(C)(C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O InChI=1S/C41H60O17/c1-17-8-11-41(36(54)58-33-28(48)25(45)24(44)21(16-42)55-33)13-12-38(3)18(19(41)14-17)6-7-22-37(2)15-20(43)31(40(5,35(52)53)23(37)9-10-39(22,38)4)57-34-29(49)26(46)27(47)30(56-34)32(50)51/h6,19-31,33-34,42-49H,1,7-16H2,2-5H3,(H,50,51)(H, 6-{[4-carboxy-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 824.9 76401286 BXGC0006727 2-Acetyl-3-methylfuran C7H8O2 RJBGVAIXGHZIDY-UHFFFAOYSA-N CC(=O)C1=C(C)C=CO1 InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3 1-(3-methylfuran-2-yl)ethan-1-one 124.14 12281224 BXGC0006728 3-Mercapto-2-methylpentanol C6H14OS HABNNYNSJFKZFE-UHFFFAOYSA-N CCC(S)C(C)CO InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3 2-methyl-3-sulfanylpentan-1-ol 134.24 6430888 BXGC0006729 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose C12H24N2O7 ZAWLGBRDVQURAK-UHFFFAOYSA-N NC(CCCCNCC1(O)OC(CO)C(O)C1O)C(O)=O InChI=1S/C12H24N2O7/c13-7(11(18)19)3-1-2-4-14-6-12(20)10(17)9(16)8(5-15)21-12/h7-10,14-17,20H,1-6,13H2,(H,18,19) 2-amino-6-({[2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)hexanoic acid 308.33 131751634 BXGC0006730 3-Methyl-2,4-nonanedione C10H18O2 BGVBGAIWXAXBLP-UHFFFAOYSA-N CCCCCC(=O)C(C)C(C)=O InChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3 3-methylnonane-2,4-dione 170.25 529481 BXGC0006731 3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid C15H16N2O4 PPKGNUKJFFAWHY-UHFFFAOYSA-N OC(=O)CCC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O InChI=1S/C15H16N2O4/c18-13(19)6-5-11-14-9(7-12(16-11)15(20)21)8-3-1-2-4-10(8)17-14/h1-4,11-12,16-17H,5-7H2,(H,18,19)(H,20,21) 1-(2-carboxyethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid 288.3 131751635 BXGC0006732 3-Pentylpyridine C10H15N WPFPTAWUHHGUDQ-UHFFFAOYSA-N CCCCCC1=CN=CC=C1 InChI=1S/C10H15N/c1-2-3-4-6-10-7-5-8-11-9-10/h5,7-9H,2-4,6H2,1H3 3-pentylpyridine 149.23 238307 CHEMBL1423619 BXGC0006733 3alpha,4,5,7alpha-Tetrahydro-5-hydroxy-1H-isoindole-1,3(2H)-dione C8H9NO3 GNUDNAYOODXBQP-UHFFFAOYSA-N OC1CC2C(C=C1)C(=O)NC2=O InChI=1S/C8H9NO3/c10-4-1-2-5-6(3-4)8(12)9-7(5)11/h1-2,4-6,10H,3H2,(H,9,11,12) 5-hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione 167.16 130791563 BXGC0006734 3alpha,4,7,7alpha-Tetrahydro-4-hydroxy-1H-isoindole-1,3(2H)-dione C8H9NO3 MLJWDNXRMUBJJU-UHFFFAOYSA-N OC1C=CCC2C1C(=O)NC2=O InChI=1S/C8H9NO3/c10-5-3-1-2-4-6(5)8(12)9-7(4)11/h1,3-6,10H,2H2,(H,9,11,12) 4-hydroxy-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione 167.16 86242667 BXGC0006735 Bis(4-isothiocyanatobutyl) disulfide C10H16N2S4 WRUFJWLVOQYPJF-UHFFFAOYSA-N S=C=NCCCCSSCCCCN=C=S InChI=1S/C10H16N2S4/c13-9-11-5-1-3-7-15-16-8-4-2-6-12-10-14/h1-8H2 1-isothiocyanato-4-[(4-isothiocyanatobutyl)disulfanyl]butane 292.51 85716035 BXGC0006736 3,5-Dimethyl-2-vinylpyrazine C8H10N2 ZUOLEJGELMNGPM-UHFFFAOYSA-N CC1=CN=C(C=C)C(C)=N1 InChI=1S/C8H10N2/c1-4-8-7(3)10-6(2)5-9-8/h4-5H,1H2,2-3H3 2-ethenyl-3,5-dimethylpyrazine 134.18 6429268 BXGC0006737 3-Ethyl-5-methyl-2-vinylpyrazine C9H12N2 YSQNQOKRWIKETP-UHFFFAOYSA-N CCC1=NC(C)=CN=C1C=C InChI=1S/C9H12N2/c1-4-8-9(5-2)11-7(3)6-10-8/h4,6H,1,5H2,2-3H3 2-ethenyl-3-ethyl-5-methylpyrazine 148.21 6431144 BXGC0006738 2-Pentylpyridine C10H15N HSDXVAOHEOSTFZ-UHFFFAOYSA-N CCCCCC1=NC=CC=C1 InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3 2-pentylpyridine 149.23 16800 BXGC0006739 2-(1,2,3,4-Tetrahydroxybutyl)-6-(2,3,4-trihydroxybutyl)pyrazine C12H20N2O7 MBHUNOHYVYVNIP-UHFFFAOYSA-N OCC(O)C(O)CC1=NC(=CN=C1)C(O)C(O)C(O)CO InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2 1-[6-(2,3,4-trihydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol 304.3 12285901 BXGC0006740 Glycinin C22H22O10 OZBAVEKZGSOMOJ-MIUGBVLSSA-N COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 3-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 446.41 187808 BXGC0006741 2-(1,2-Diamino-1-propenyl)phenol C9H12N2O OULZGBBYEVBHQQ-TWGQIWQCSA-N C\C(N)=C(\N)C1=CC=CC=C1O InChI=1S/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/b9-6- 2-[(1Z)-1,2-diaminoprop-1-en-1-yl]phenol 164.2 101690107 BXGC0006742 2-Vinyl-4H-1,3-dithiine C6H8S2 XUKBDTUPIIADOP-UHFFFAOYSA-N C=CC1SCC=CS1 InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2 2-ethenyl-2,4-dihydro-1,3-dithiine 144.26 133337 BXGC0006743 7-Methyl-1,4,5-naphthalenetriol 4-[xylosyl-(1->6)-glucoside] C22H28O12 HONDCAIBTDBEKM-UHFFFAOYSA-N CC1=CC2=C(O)C=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(O)=C1 InChI=1S/C22H28O12/c1-8-4-9-10(23)2-3-13(15(9)11(24)5-8)33-22-20(30)18(28)17(27)14(34-22)7-32-21-19(29)16(26)12(25)6-31-21/h2-5,12,14,16-30H,6-7H2,1H3 2-[(4,8-dihydroxy-6-methylnaphthalen-1-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 484.45 131751636 BXGC0006744 (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid C11H10N2O3 WMOFHAQITVHGSC-UHFFFAOYSA-N OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1 InChI=1S/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16) 2-{[cyano(phenyl)methyl]carbamoyl}acetic acid 218.21 131751637 BXGC0006745 xi-3-Nonenoic acid C9H16O2 ZBPYTVBKHKUNHG-SREVYHEPSA-N [H]\C(CCCCC)=C(/[H])CC(O)=O InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h6-7H,2-5,8H2,1H3,(H,10,11)/b7-6- (3Z)-non-3-enoic acid 156.23 5312587 BXGC0006746 Dulxanthone F C21H20O7 JWMHGOJQVCHOPS-UHFFFAOYSA-N COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O InChI=1S/C21H20O7/c1-21(2)7-6-10-11(28-21)8-13-15(17(10)22)18(23)16-12(24-3)9-14(25-4)19(26-5)20(16)27-13/h6-9,22H,1-5H3 5-hydroxy-7,9,10-trimethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one 384.38 10500218 BXGC0006747 cis-2-Thujen-4-ol C10H16O MSEVJTQZWWZGMP-UHFFFAOYSA-N CC(C)C12CC1C(C)(O)C=C2 InChI=1S/C10H16O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h4-5,7-8,11H,6H2,1-3H3 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-3-en-2-ol 152.23 561870 BXGC0006748 Ursolic aldehyde C30H48O2 VLFUANNVMXKBPF-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C)C=O InChI=1S/C30H48O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbaldehyde 440.7 14423519 BXGC0006749 Xanthohumol E C25H26O5 KRZGSPKDWYNTHE-XYOKQWHBSA-N CC(C)=CCC1=C(O)C2=C(OC(C)(C)C=C2)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O InChI=1S/C25H26O5/c1-15(2)5-11-18-22(28)19-13-14-25(3,4)30-24(19)21(23(18)29)20(27)12-8-16-6-9-17(26)10-7-16/h5-10,12-14,26,28-29H,11H2,1-4H3/b12-8+ (2E)-1-[5,7-dihydroxy-2,2-dimethyl-6-(3-methylbut-2-en-1-yl)-2H-chromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 406.47 25245324 BXGC0006750 Taraxasterone C30H48O ZYOCVAPRXVCQQR-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-one 424.7 14485465 BXGC0006751 Taraxerol C30H50O GGGUGZHBAOMSFJ-UHFFFAOYSA-N CC1(C)CCC2(C)CC=C3C4(C)CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1 InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3 4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol 426.72 344467 BXGC0006752 Lettowianthine C19H11NO4 FMLHJJVSHOCVAU-UHFFFAOYSA-N O=C1N2CCC3=CC4=C(OCO4)C4=C3C2=C(C1=O)C1=CC=CC=C41 InChI=1S/C19H11NO4/c21-17-15-11-4-2-1-3-10(11)14-13-9(7-12-18(14)24-8-23-12)5-6-20(16(13)15)19(17)22/h1-4,7H,5-6,8H2 3,5-dioxa-11-azahexacyclo[9.9.2.02,?.0?,21.01?,22.01?,2?]docosa-1(21),2(6),7,14(22),15,17,19-heptaene-12,13-dione 317.29 21593830 BXGC0006753 Neoreticulatacin A C37H68O5 BDGWQMLWIGDEKO-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3 3-{15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-5-methyl-2,5-dihydrofuran-2-one 592.93 14759338 CHEMBL504013 BXGC0006754 4-Hydroxyproline C5H9NO3 PMMYEEVYMWASQN-UHFFFAOYSA-N OC1CNC(C1)C(O)=O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9) (2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid 131.13 825 CHEMBL1213475 BXGC0006755 Camellidin II C53H84O24 KRGPAORQCGZPGJ-UHFFFAOYSA-N CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(OC5OC(C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O InChI=1S/C53H84O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-41(76-45-37(65)34(62)31(59)24(19-55)71-45)38(66)39(42(77-47)43(67)68)74-46-40(35(63)32(60)25(20-56)72-46)75-44-36(64)33(61)30(58)2 6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[3,4,5 1105.22 131751638 BXGC0006756 Camellidin I C55H86O25 LVPIRHCYMUTMPZ-UHFFFAOYSA-N CC(=O)OC12CCC(C)(C)CC1C1=CCC3C4(C)CCC(OC5OC(C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O InChI=1S/C55H86O25/c1-22(59)80-55-16-15-50(2,3)17-24(55)23-9-10-29-52(6)13-12-31(51(4,5)28(52)11-14-53(29,7)54(23,8)18-30(55)60)75-49-43(78-47-39(68)36(65)33(62)26(20-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(21-58)74-48)77-46-38(67)35(6 6-{[8a-(acetyloxy)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-{[3 1147.26 131751639 BXGC0006757 (3R,7R,11R)-1-Phytanoic acid C20H40O2 RLCKHJSFHOZMDR-GUDVDZBRSA-N CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(O)=O InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19-/m1/s1 (3R,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid 312.53 10380830 BXGC0006758 Cucurbitacin B C32H46O8 IXQKXEUSCPEQRD-OUKQBFOZSA-N CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+ (3E)-6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate 558.7 5353545 CHEMBL1728549 BXGC0006759 4(10)-Thujene C10H16 NDVASEGYNIMXJL-UHFFFAOYSA-N CC(C)C12CC1C(=C)CC2 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3 4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane 136.23 18818 CHEMBL452687 BXGC0006760 (-)-4(10)-Thujene C10H16 NDVASEGYNIMXJL-UWVGGRQHSA-N CC(C)[C@]12C[C@H]1C(=C)CC2 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1 (1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane 136.23 11051711 SNE BXGC0006761 Uvaol C30H50O2 XUARCIYIVXVTAE-UHFFFAOYSA-N CC1CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3 (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol 442.72 3266408 BXGC0006762 3beta-Tirucalla-7,24-dien-3-ol C30H50O DICCPNLDOZNSML-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3 2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 426.72 12302181 BXGC0006763 6-Acetylfuranofukinol C17H24O4 CXZIQFLLAXJLDS-UHFFFAOYSA-N CC1C(O)CCC2CC3=C(C(OC(C)=O)C12C)C(C)=CO3 InChI=1S/C17H24O4/c1-9-8-20-14-7-12-5-6-13(19)10(2)17(12,4)16(15(9)14)21-11(3)18/h8,10,12-13,16,19H,5-7H2,1-4H3 6-hydroxy-3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl acetate 292.37 78384665 BXGC0006764 Ganoderic acid A C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) 6-{9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid 516.67 14109402 BXGC0006765 3,5-Dihydroxy-6,7-megastigmadien-9-one C13H20O3 QMXLZUOHZGYGDY-UHFFFAOYSA-N CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)O InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3 4-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)but-3-en-2-one 224.3 10220146 BXGC0006766 (Z)-11-Eicosen-1-ol C20H40O QYOZAXQSDUAPDS-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCCCCCCO InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h9-10,21H,2-8,11-20H2,1H3/b10-9+ (11E)-icos-11-en-1-ol 296.53 9900830 BXGC0006767 Prunasin C14H17NO6 ZKSZEJFBGODIJW-GMDXDWKASA-N OC[C@H]1O[C@@H](O[C@@H](C#N)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1 (2R)-2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile 295.29 119033 CHEMBL1778417 BXGC0006768 Dulxanthone G C22H22O8 UGQGBKCQHMQDQW-UHFFFAOYSA-N COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1O InChI=1S/C22H22O8/c1-22(2)8-7-10-15(23)14-16(24)13-11(25-3)9-12(26-4)18(27-5)19(13)29-20(14)21(28-6)17(10)30-22/h7-9,23H,1-6H3 5-hydroxy-7,9,10,12-tetramethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one 414.41 11796045 CHEMBL2437086 BXGC0006769 Dulxanthone H C22H22O8 ZDTZJKWWYCZWNK-UHFFFAOYSA-N COC1=C(OC)C2=C(C(O)=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC InChI=1S/C22H22O8/c1-22(2)8-7-10-16(26-4)14-15(24)13-11(23)9-12(25-3)18(27-5)19(13)29-20(14)21(28-6)17(10)30-22/h7-9,23H,1-6H3 7-hydroxy-5,9,10,12-tetramethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one 414.41 10549707 BXGC0006770 Cappariloside A C16H18N2O6 ZVFUTZQNUQUJLW-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C2C(CC#N)=CN3)C(O)C(O)C1O InChI=1S/C16H18N2O6/c17-5-4-8-6-18-9-2-1-3-10(12(8)9)23-16-15(22)14(21)13(20)11(7-19)24-16/h1-3,6,11,13-16,18-22H,4,7H2 2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetonitrile 334.32 72761836 BXGC0006771 Cappariloside B C22H28N2O11 YWQNATCXFBWYHU-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3=CC=CC4=C3C(CC#N)=CN4)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2 2-(4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-indol-3-yl)acetonitrile 496.46 73157716 BXGC0006772 alpha-Santalene C15H24 KWFJIXPIFLVMPM-UHFFFAOYSA-N CC(C)=CCCC1(C)C2CC3C(C2)C13C InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3 1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.02,?]heptane 204.35 94164 BXGC0006773 alpha-Santal-10-en-12-ol C15H24O PDEQKAVEYSOLJX-YHYXMXQVSA-N C\C(CO)=C\CCC1(C)C2CC3C(C2)C13C InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5- (2Z)-5-{2,3-dimethyltricyclo[2.2.1.02,?]heptan-3-yl}-2-methylpent-2-en-1-ol 220.35 5281531 BXGC0006774 Artabsinolide D C15H22O5 YZKOCDPFUHYTHX-UHFFFAOYSA-N CC1C2CCC(C)(O)C3=C(C2OC1=O)C(C)(O)CC3O InChI=1S/C15H22O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-9,12,16,18-19H,4-6H2,1-3H3 6,7,9-trihydroxy-3,6,9-trimethyl-2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-azuleno[4,5-b]furan-2-one 282.33 131751640 BXGC0006775 Geniposidic acid C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) 7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid 374.34 323273 BXGC0006776 Sesquisabinene C15H24 DYUSFBWNOCHOFP-UHFFFAOYSA-N CC(CCC=C(C)C)C12CC1C(=C)CC2 InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3 1-(6-methylhept-5-en-2-yl)-4-methylidenebicyclo[3.1.0]hexane 204.35 25202482 BXGC0006777 Valerianol C15H26O MQWIFDHBNGIVPO-UHFFFAOYSA-N CC1CCC=C2CCC(CC12C)C(C)(C)O InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3 2-(8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol 222.37 146808 BXGC0006778 Persicaxanthin C25H36O3 JQVNCYNADFKYNN-RXCALXPUSA-N C\C(CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C25H36O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,22,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11- 6-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 384.55 131751641 BXGC0006779 Apo-12'-violaxanthal C25H34O3 CAXVJDRXJFKYQP-RXCALXPUSA-N C\C(C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11- (2Z,4E,6E,8E,10Z,12E)-13-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal 382.54 131751642 BXGC0006780 Zizybeoside I C19H28O11 WKXRKKUZTXIFJY-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OCC2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2 2-{[2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 432.42 73157713 BXGC0006781 Zizybeoside II C25H38O16 BEDWWZCYHCGAKV-UHFFFAOYSA-N OCC1OC(OC2C(O)C(CO)OC(OCC3=CC=CC=C3)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2 2-{[2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 594.56 73156985 BXGC0006782 Oxysolavetivone C15H22O2 JPVDGXUSNAEUIC-UHFFFAOYSA-N CC1CC(=O)C=C(CO)C11CCC(C1)C(C)=C InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3 6-(hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one 234.33 74427721 BXGC0006783 (13R,14R)-8-Labdene-13,14,15-triol C20H36O3 TWZQRBKMQYAKGQ-UHFFFAOYSA-N CC1=C(CCC(C)(O)C(O)CO)C2(C)CCCC(C)(C)C2CC1 InChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h16-17,21-23H,6-13H2,1-5H3 5-(2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpentane-1,2,3-triol 324.5 14543666 BXGC0006784 (13R,14R)-7-Labdene-13,14,15-triol C20H36O3 WWUAKADIANYYEA-UHFFFAOYSA-N CC1=CCC2C(C)(C)CCCC2(C)C1CCC(C)(O)C(O)CO InChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h7,15-17,21-23H,6,8-13H2,1-5H3 5-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpentane-1,2,3-triol 324.5 340130 BXGC0006785 Edulan I C13H20O HUXGOQHTDHIKSS-UHFFFAOYSA-N CC1CC=C2C(C)(C)CC=CC2(C)O1 InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3 2,5,5,8a-tetramethyl-3,5,6,8a-tetrahydro-2H-1-benzopyran 192.3 521066 BXGC0006786 Edulone A C22H22O8 MLTCCXPBXYMUMQ-UHFFFAOYSA-N CC(COC(C)=O)C1=C(O)C2=C(C(O)=C1O)C1(C)CCC3=C(C)C(=O)OC(=C13)C2=O InChI=1S/C22H22O8/c1-8(7-29-10(3)23)12-16(24)13-15(19(27)17(12)25)22(4)6-5-11-9(2)21(28)30-20(14(11)22)18(13)26/h8,24-25,27H,5-7H2,1-4H3 2-{3,4,6-trihydroxy-1,12-dimethyl-8,11-dioxo-10-oxatetracyclo[7.6.1.02,?.013,1?]hexadeca-2(7),3,5,9(16),12-pentaen-5-yl}propyl acetate 414.41 13894316 BXGC0006787 beta-Elemolic acid C30H48O3 NBSBUIQBEPROBM-UHFFFAOYSA-N CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)C(O)=O InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33) 2-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-6-methylhept-5-enoic acid 456.7 4481462 BXGC0006788 3alpha-3-Hydroxytirucalla-7,24-dien-21-oic acid C30H48O3 CGPBVNAIDFBRJG-UHFFFAOYSA-N CC(C)=CCCC(C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C)C(O)=O InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33) 2-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-14-yl}-6-methylhept-5-enoic acid 456.7 15559097 BXGC0006789 beta-Elemonic acid C30H46O3 XLPAINGDLCDYQV-UHFFFAOYSA-N CC(C)=CCCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(O)=O InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33) 6-methyl-2-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}hept-5-enoic acid 454.68 5320604 BXGC0006790 alpha-Elemolic acid C30H48O3 NBSBUIQBEPROBM-IMJUUJEHSA-N [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@]1([H])CC3)[C@H](CCC=C(C)C)C(O)=O InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25+,28+,29-,30+/m0/s1 (2S)-2-[(2S,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid 456.7 441677 50019156 CHEMBL3289096 BXGC0006791 1-Methyl-3-(2-thiazolyl)-1H-indole C12H10N2S UZRNJZSSOYHALG-UHFFFAOYSA-N CN1C=C(C2=NC=CS2)C2=CC=CC=C12 InChI=1S/C12H10N2S/c1-14-8-10(12-13-6-7-15-12)9-4-2-3-5-11(9)14/h2-8H,1H3 1-methyl-3-(1,3-thiazol-2-yl)-1H-indole 214.29 11275932 CHEMBL2251536 BXGC0006792 cis-Reticulatacin-10-one C37H66O6 NZGIKHMTWDNXAF-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCC(=O)CCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-14-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-15-19-24-32(38)23-18-13-11-12-17-22-31-29-30(2)42-37(31)41/h29-30,33-36,39-40H,3-28H2,1-2H3 3-{15-hydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxopentadecyl}-5-methyl-2,5-dihydrofuran-2-one 606.92 75295078 BXGC0006793 Capillene C12H10 WXQYRBLGGSLJHA-UHFFFAOYSA-N CC#CC#CCC1=CC=CC=C1 InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,9H2,1H3 hexa-2,4-diyn-1-ylbenzene 154.21 3083613 BXGC0006794 (-)-Carvomenthone C10H18O GCRTVIUGJCJVDD-IUCAKERBSA-N CC(C)[C@H]1CC[C@H](C)C(=O)C1 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1 (2S,5S)-2-methyl-5-(propan-2-yl)cyclohexan-1-one 154.25 6432474 BXGC0006795 Limonene C10H16 XMGQYMWWDOXHJM-UHFFFAOYSA-N CC(=C)C1CCC(C)=CC1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene 136.24 22311 CHEMBL15799 BXGC0006796 (S)-alpha-Phellandrene C10H16 OGLDWXZKYODSOB-JTQLQIEISA-N [H][C@]1(CC=C(C)C=C1)C(C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1 (5S)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene 136.23 443160 BXGC0006797 (1R,2R,3S,1'R)-Nepetalinic acid C10H16O4 OIFCPZGZZQQDNO-UHFFFAOYSA-N CC(C1CCC(C)C1C(O)=O)C(O)=O InChI=1S/C10H16O4/c1-5-3-4-7(6(2)9(11)12)8(5)10(13)14/h5-8H,3-4H2,1-2H3,(H,11,12)(H,13,14) 2-(1-carboxyethyl)-5-methylcyclopentane-1-carboxylic acid 200.23 15560389 BXGC0006798 (+)-Isomenthone C10H18O NFLGAXVYCFJBMK-IUCAKERBSA-N CC(C)[C@@H]1CC[C@H](C)CC1=O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1 (2S,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one 154.25 6432469 BXGC0006799 Campholenic aldehyde C10H16O OGCGGWYLHSJRFY-UHFFFAOYSA-N CC1=CCC(CC=O)C1(C)C InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3 2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde 152.23 98497 BXGC0006800 (R)-Carvotanacetone C10H16O WPGPCDVQHXOMQP-UHFFFAOYSA-N CC(C)C1CC=C(C)C(=O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3 2-methyl-5-(propan-2-yl)cyclohex-2-en-1-one 152.23 521267 BXGC0006801 Piperitone C10H16O YSTPAHQEHQSRJD-UHFFFAOYSA-N CC(C)C1CCC(C)=CC1=O InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3 3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one 152.23 6987 CHEMBL2252746 BXGC0006802 (??)-Borneol C10H18O DTGKSKDOIYIVQL-QXFUBDJGSA-N CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2 InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol 154.25 1201518 CHEMBL3186705 BXGC0006803 Neral C10H16O WTEVQBCEXWBHNA-YFHOEESVSA-N CC(C)=CCC\C(C)=C/C=O InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7- (2Z)-3,7-dimethylocta-2,6-dienal 152.24 643779 BXGC0006804 Karpoxanthin C40H58O4 DJOWTWWHMWQATC-CRLQYGKHSA-N C\C(\C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11-,17-13-,18-14-,22-21+,24-23+,29-15+,30-16+,31-19-,32-20- 1-[(1E,3Z,5Z,7E,9Z,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol 602.89 131751643 BXGC0006805 6-Epikarpoxanthin C40H58O4 DJOWTWWHMWQATC-BXBIEBEISA-N C\C(\C=C/C=C(/C)\C=C/C1=C(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C/C=C(\C)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13-,18-14-,22-21-,24-23+,29-15-,30-16+,31-19-,32-20+ 1-[(1E,3E,5Z,7E,9E,11Z,13Z,15Z,17Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol 602.89 131751644 BXGC0006806 gamma-Ionone C13H20O SFEOKXHPFMOVRM-BQYQJAHWSA-N CC(=O)\C=C\C1C(=C)CCCC1(C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+ (3E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one 192.3 5363741 BXGC0006807 Notoginsenoside Fa C59H100O27 HERICYNRBVMDFO-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-52-47(76)42(71)40(69)31(82-52)23-78-50-46(75)41(70)37(66)28(19-60)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-53-48(43(72)38(67)29(20-61)80-53)85-54-49(44(73)39(68)30(21- 2-[(2-{5-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-({ 1241.41 75054973 BXGC0006808 (+)-cis-Isopulegone C10H16O RMIANEGNSBUGDJ-UHFFFAOYSA-N CC1CCC(C(C)=C)C(=O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3 5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one 152.23 34645 BXGC0006809 Sambunigrin C14H17NO6 ZKSZEJFBGODIJW-YOVYLDAJSA-N OC[C@H]1O[C@@H](O[C@H](C#N)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1 (2S)-2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile 295.29 91434 BXGC0006810 10-Epijunenol C15H26O MSJJKJCIFIGTJY-UHFFFAOYSA-N CC(C)C1CCC2(C)CCCC(=C)C2C1O InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14,16H,3,5-9H2,1-2,4H3 4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-ol 222.37 573015 BXGC0006811 Cynaratriol C15H22O5 OHBHGGYGWZIWCX-UHFFFAOYSA-N CC1C(O)CC2C1C1OC(=O)C(O)(CO)C1CCC2=C InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3 3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2-one 282.33 14138149 BXGC0006812 5,6-Epoxy-7-megastigmen-9-one C13H20O2 ZTJZJYUGOJYHCU-RMKNXTFCSA-N CC(=O)\C=C\C12OC1(C)CCCC2(C)C InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+ (3E)-4-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-one 208.3 5352481 CHEMBL3355912 BXGC0006813 alpha-Fernenol C30H50O VWYANPOOORUCFJ-UHFFFAOYSA-N CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC21C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3 2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicos-12-en-17-ol 426.72 621134 BXGC0006814 Arundoin C31H52O MRNPHCMRIQYRFU-UHFFFAOYSA-N COC1CCC2(C)C(CCC3C2=CCC2(C)C4CCC(C(C)C)C4(C)CCC32C)C1(C)C InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3 17-methoxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicos-12-ene 440.74 623592 BXGC0006815 Gibberellin A61 C19H24O5 JKQCGVABHHQYKQ-UHFFFAOYSA-N CC12CCC(O)C3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-12(20)5-6-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22) 14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 332.39 14605551 BXGC0006816 Gibberellin A60 C19H24O6 XPVLCCOOMVYREG-UHFFFAOYSA-N CC12CCC(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22) 5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 BXGC0006817 Gibberellin A62 C19H22O5 FCBQTMYJAQBXSK-UHFFFAOYSA-N CC12C=CC(O)C3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-12(20)5-6-17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22) 14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-12-ene-9-carboxylic acid 330.38 14833732 BXGC0006818 Chikusetsusaponin Ia C41H70O12 DGSOBIYFLJXVQZ-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3 2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 754.99 13386145 BXGC0006819 Ginsenoside Rc C53H90O22 JDCPEKQWFDWQLI-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)7 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-me 1079.27 100018 BXGC0006820 Ginsenoside Rb2 C53H90O22 NODILNFGTFIURN-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)7 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]m 1079.27 432450 BXGC0006821 Lepalol C10H14O2 YIVMCXYIUTUOOZ-UHFFFAOYSA-N CC(=C)C(O)CCC1=COC=C1 InChI=1S/C10H14O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7,10-11H,1,3-4H2,2H3 5-(furan-3-yl)-2-methylpent-1-en-3-ol 166.22 557594 BXGC0006822 beta-Selinene C15H24 YOVSPTNQHMDJAG-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCCC(=C)C2C1 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3 4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene 204.35 519361 BXGC0006823 Bakkenolide D C21H28O6S LWHLMCCRIWZBQO-CMDGGOBGSA-N CS\C=C\C(=O)OC1CCC(C)C2(C)CC3(C(OC(C)=O)C12)C(=C)COC3=O InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8+ 3-(acetyloxy)-7,7a-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-4-yl (2E)-3-(methylsulfanyl)prop-2-enoate 408.51 12299953 BXGC0006824 Bakkenolide C C20H28O5 KVPXGWXTEOVUGO-IZZDOVSWSA-N C\C=C(/C)C(=O)OC1CCC(C)C2(C)CC3(C(O)C12)C(=C)COC3=O InChI=1S/C20H28O5/c1-6-11(2)17(22)25-14-8-7-12(3)19(5)10-20(16(21)15(14)19)13(4)9-24-18(20)23/h6,12,14-16,21H,4,7-10H2,1-3,5H3/b11-6+ 3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-4-yl (2E)-2-methylbut-2-enoate 348.43 12299952 BXGC0006825 Cobalt sulfate CoO4S KTVIXTQDYHMGHF-UHFFFAOYSA-L [Co++].[O-]S([O-])(=O)=O InChI=1S/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 ?f2-cobalt(2+) ion sulfate 155 24965 BXGC0006826 Melleolide K C23H27ClO6 UHFQTECWVLYLBG-UHFFFAOYSA-N CC1=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(O)=CC(O)=C1Cl InChI=1S/C23H27ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,10,12,14,17,26-27,29H,7-9H2,1-4H3 3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate 434.91 9867602 BXGC0006827 Xanthogalenol C21H22O5 ALGFNVZQNNGHPA-YRNVUSSQSA-N COC1=C(CC=C(C)C)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1 InChI=1S/C21H22O5/c1-13(2)4-10-16-19(26-3)12-18(24)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ (2E)-1-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 354.4 14309735 CHEMBL466334 BXGC0006828 Xanthohumol D C21H22O6 IIWLGOCXDBSFCM-RMKNXTFCSA-N COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC(O)C(C)=C)C(O)=C1 InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+ (2E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 370.4 10317069 CHEMBL479500 BXGC0006829 Isovitexin 4',7-diglucoside C33H40O20 LJHWZNFWSHGYJS-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3O2)C(O)C(O)C1O InChI=1S/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2 5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 756.66 131751646 BXGC0006830 Isovitexin 7-(6'''-sinapoylglucoside) C38H40O19 AGLOWEFNIHNCIZ-FPYGCLRLSA-N COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-14-25-31(45)34(48)36(50)38(57-25)56-21-12-20-27(18(41)11-19(54-20)16-4-6-17(40)7-5-16)32(46)28(21)37-35(49)33(47)30(44)24(13-39)55-37/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+ (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 800.71 131751647 BXGC0006831 Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside C44H50O24 VZEIFXYQETXOPW-FPYGCLRLSA-N COC1=CC(\C=C\C(=O)OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,3 [3,4,5-trihydroxy-6-({5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl}oxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 962.85 131751648 BXGC0006832 Lucuminic acid C19H26O12 DUZCTLMSDUOYAW-UHFFFAOYSA-N OC1COC(OCC2OC(OC(C(O)=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C19H26O12/c20-9-6-28-18(14(24)11(9)21)29-7-10-12(22)13(23)15(25)19(30-10)31-16(17(26)27)8-4-2-1-3-5-8/h1-5,9-16,18-25H,6-7H2,(H,26,27) 2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetic acid 446.4 85260329 BXGC0006833 3-Methylbutyl phenylacetate C13H18O2 QWBQBUWZZBUFHN-UHFFFAOYSA-N CC(C)CCOC(=O)CC1=CC=CC=C1 InChI=1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 3-methylbutyl 2-phenylacetate 206.28 7600 BXGC0006834 Phenethyl phenylacetate C16H16O2 ZOZIRNMDEZKZHM-UHFFFAOYSA-N O=C(CC1=CC=CC=C1)OCCC1=CC=CC=C1 InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2 2-phenylethyl 2-phenylacetate 240.3 7601 CHEMBL3183441 BXGC0006835 Momordicoside D C42H70O13 MIVTTWSEHJAYFE-UHFFFAOYSA-N CC(C(O)C(O)C=C(C)C)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C InChI=1S/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3 2-{[14-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 783 131751649 BXGC0006836 Momordicoside C C42H72O14 MKORKSXRXHAVFX-UHFFFAOYSA-N CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3 2-{[1,6,6,11,15-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 801.01 78157240 BXGC0006837 2-Phenylethyl propanoate C11H14O2 HVGZQCSMLUDISR-UHFFFAOYSA-N CCC(=O)OCCC1=CC=CC=C1 InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 2-phenylethyl propanoate 178.23 31225 CHEMBL1867360 BXGC0006838 2-Phenylethyl 2-methylpropanoate C12H16O2 JDQVBGQWADMTAM-UHFFFAOYSA-N CC(C)C(=O)OCCC1=CC=CC=C1 InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 2-phenylethyl 2-methylpropanoate 192.25 7655 CHEMBL3184929 BXGC0006839 2-Phenylethyl pentanoate C13H18O2 PDGPIBIURNPBSE-UHFFFAOYSA-N CCCCC(=O)OCCC1=CC=CC=C1 InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3 2-phenylethyl pentanoate 206.28 81964 BXGC0006840 2-Phenylethyl 3-methylbutanoate C13H18O2 JIMGVOCOYZFDKB-UHFFFAOYSA-N CC(C)CC(=O)OCCC1=CC=CC=C1 InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 2-phenylethyl 3-methylbutanoate 206.28 8792 BXGC0006841 Acolamone C15H24O TYQALBNCJWAILN-GZBFAFLISA-N [H][C@]12C(=C)CCC[C@]1(C)CC[C@@H](C(C)C)C2=O InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1 (2S,4aR,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-one 220.35 71587142 BXGC0006842 (-)-Pacifigorgiol C15H26O QGALFKRHZSPTEG-UHFFFAOYSA-N CC1CCC2(O)C1CCC(C)C2C=C(C)C InChI=1S/C15H26O/c1-10(2)9-14-11(3)5-6-13-12(4)7-8-15(13,14)16/h9,11-14,16H,5-8H2,1-4H3 1,5-dimethyl-4-(2-methylprop-1-en-1-yl)-octahydro-1H-inden-3a-ol 222.37 73828281 BXGC0006843 Prulaurasin C14H17NO6 ZKSZEJFBGODIJW-MXNNCRBYSA-N OC[C@H]1O[C@@H](OC(C#N)C2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9?,10-,11-,12+,13-,14-/m1/s1 2-phenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile 295.29 120639 BXGC0006844 Acacetin 7-[apiosyl(1->6)-glucoside] C27H30O14 FSUVCZVLSOYPAU-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C=C2O1 InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)17-8-16(30)20-15(29)6-14(7-18(20)40-17)39-25-23(33)22(32)21(31)19(41-25)9-37-26-24(34)27(35,10-28)11-38-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3 7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one 578.52 74977556 BXGC0006845 ent-16-Kauren-19-ol acetate C22H34O2 FNLMCLYZRZJKQZ-UHFFFAOYSA-N CC(=O)OCC1(C)CCCC2(C)C3CCC4CC3(CC4=C)CCC12 InChI=1S/C22H34O2/c1-15-12-22-11-8-18-20(3,14-24-16(2)23)9-5-10-21(18,4)19(22)7-6-17(15)13-22/h17-19H,1,5-14H2,2-4H3 {5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecan-5-yl}methyl acetate 330.5 537596 BXGC0006846 8-Hydroxygeraniol 8-O-glucoside C16H28O7 XZHWSTJFHFQEOY-NYHKZRGGSA-N C\C(CO)=C\CC\C(C)=C\COC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O7/c1-10(4-3-5-11(2)8-17)6-7-22-16-15(21)14(20)13(19)12(9-18)23-16/h5-6,12-21H,3-4,7-9H2,1-2H3/b10-6+,11-5- 2-{[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 332.39 131751650 BXGC0006847 alpha-Cyperol C15H24O APWLDLGOYJHNIK-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCC(O)C(C)=C2C1 InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12,14,16H,1,5-9H2,2-4H3 1,4a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol 220.35 273569 BXGC0006848 Melleolide F C23H30O6 PAOHIYZPMWDBLO-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=C(CO)C12O InChI=1S/C23H30O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,13,16,18,24-26,28H,8-11H2,1-4H3 2a-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 402.48 14166118 BXGC0006849 (x)-2-Heptanol glucoside C13H26O6 NZLSMMMVSHTELV-UHFFFAOYSA-N CCCCCC(C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3 2-(heptan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol 278.34 14138808 BXGC0006850 Dehydrocyanaropicrin C19H20O6 MSTZNVVCBOEAGA-UHFFFAOYSA-N OCC(=C)C(=O)OC1CC(=C)C2CC(=O)C(=C)C2C2OC(=O)C(=C)C12 InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2 3,6,9-trimethylidene-2,8-dioxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate 344.36 71437252 BXGC0006851 Amygdalin C20H27NO11 XUCIJNAGGSZNQT-UHFFFAOYSA-N OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 2-phenyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}acetonitrile 457.43 2180 CHEMBL1967951 BXGC0006852 Desoxylimonin C26H30O7 QUTATOGBENCRSS-UHFFFAOYSA-N CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C=C12)C1=COC=C1 InChI=1S/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3 18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,?.02,1?.01?,1?]henicos-14-ene-5,12,16-trione 454.51 100026 BXGC0006853 Epilubimin C15H24O2 CEVNHRPKRNTGKO-UHFFFAOYSA-N CC1CC(O)CC(C=O)C11CCC(C1)C(C)=C InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3 8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde 236.35 3504626 BXGC0006854 3beta-20(29)-Lupene-3,27-diol C30H50O2 XHOGEOQSRLNKKB-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCC3(CO)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12 InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-30(18-31)21(25(20)27)8-9-23-28(6)14-12-24(32)26(3,4)22(28)11-15-29(23,30)7/h20-25,31-32H,1,8-18H2,2-7H3 2-(hydroxymethyl)-1,5,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-ol 442.72 73082705 BXGC0006855 Heliantriol B2 C30H50O3 TWKNDDJHVQUEJF-UHFFFAOYSA-N CC(=C)C1CCC2(CO)C1C1CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2O InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3 5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosane-4,17-diol 458.72 325735 BXGC0006856 Lupeol C30H50O MQYXUWHLBZFQQO-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12 InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3 1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-ol 426.72 521518 BXGC0006857 Marminal C16H16O4 OGCYHMZGMPRXBS-XYOKQWHBSA-N C\C(CCC=O)=C/COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C16H16O4/c1-12(3-2-9-17)8-10-19-14-6-4-13-5-7-16(18)20-15(13)11-14/h4-9,11H,2-3,10H2,1H3/b12-8+ (4E)-4-methyl-6-[(2-oxo-2H-chromen-7-yl)oxy]hex-4-enal 272.3 131751651 BXGC0006858 Glaucarubolone 15-O-beta-D-glucopyranoside C26H36O13 JHMBJTQGIQFIOP-UHFFFAOYSA-N CC1C(O)C2(O)OCC34C2C2(C)C(O)C(=O)C=C(C)C2CC3OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C14 InChI=1S/C26H36O13/c1-8-4-11(28)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)18(21(34)38-13)39-22-17(31)16(30)15(29)12(6-27)37-22/h4,9-10,12-20,22-23,27,29-33,35H,5-7H2,1-3H3 4,5,17-trihydroxy-6,14,18-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,10-dioxapentacyclo[9.8.0.01,?.0?,1?.013,1?]nonadec-14-ene-9,16-dione 556.56 435281 BXGC0006859 Gibberellin A3 C19H22O6 IXORZMNAPKEEDV-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(OC1=O)C=CC2O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22) (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 346.37 522636 BXGC0006860 Gibberellin A32 C19H22O8 AASAENAURCLYSI-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(O)(C(O)CC4C3(OC1=O)C=CC2O)C(=C)C5O InChI=1S/C19H22O8/c1-7-13(22)17-6-18(7,26)10(21)5-8(17)19-4-3-9(20)16(2,15(25)27-19)12(19)11(17)14(23)24/h3-4,8-13,20-22,26H,1,5-6H2,2H3,(H,23,24) 4,5,7,12-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 378.37 14833714 BXGC0006861 Gibberellin A50 C19H24O7 FKMJLJSSQHSAEF-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CC(O)C4C3(CC(O)C1O)OC2=O)C(=C)C5 InChI=1S/C19H24O7/c1-7-4-18-5-8(7)3-9(20)12(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)11(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24) 3,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 364.39 14057248 BXGC0006862 Gibberellin A4 C19H24O5 RSQSQJNRHICNNH-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)OC2=O)C(=C)C5 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22) 12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 332.39 622971 BXGC0006863 Gibberellin A34 C19H24O6 IGZIQAJJXGRAJF-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CCC4C3(CC(O)C1O)OC2=O)C(=C)C5 InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23) 12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 BXGC0006864 Gibberellin A35 C19H24O6 NYLKJADFYRJQOI-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CC(O)C4C3(CCC1O)OC2=O)C(=C)C5 InChI=1S/C19H24O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23) 3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 BXGC0006865 Gibberellin A8 C19H24O7 WZRRJZYYGOOHRC-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(CC(O)C1O)OC2=O InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23) 5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 364.39 3272188 BXGC0006866 Phaseolus e C25H34O12 RWSSUUKUVKNZLZ-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(CC(OC3OC(CO)C(O)C(O)C3O)C1O)OC2=O InChI=1S/C25H34O12/c1-9-5-23-8-24(9,34)4-3-12(23)25-6-10(35-20-16(29)15(28)14(27)11(7-26)36-20)18(30)22(2,21(33)37-25)17(25)13(23)19(31)32/h10-18,20,26-30,34H,1,3-8H2,2H3,(H,31,32) 5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 526.53 12305148 BXGC0006867 7-Hydroxycostol C15H24O2 SDWGOFYIBUYAQT-UHFFFAOYSA-N CC12CCCC(=C)C1CC(O)(CC2)C(=C)CO InChI=1S/C15H24O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h13,16-17H,1-2,4-10H2,3H3 2-(3-hydroxyprop-1-en-2-yl)-4a-methyl-8-methylidene-decahydronaphthalen-2-ol 236.35 14165818 BXGC0006868 Gibberellin A9 C19H24O4 MHVYWTXXZIFXDT-UHFFFAOYSA-N CC12CCCC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21) 11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 316.39 623366 BXGC0006869 Gibberellin A40 C19H24O5 HHDWSDSMWJQURA-UHFFFAOYSA-N CC12CC(O)CC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22) 13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 332.39 13964928 BXGC0006870 Gibberellin A45 C19H24O5 MBNDVMTZEKAWKP-UHFFFAOYSA-N CC12CCCC3(OC1=O)C1CCC4CC1(C(O)C4=C)C(C23)C(O)=O InChI=1S/C19H24O5/c1-9-10-4-5-11-18(8-10,14(9)20)12(15(21)22)13-17(2)6-3-7-19(11,13)24-16(17)23/h10-14,20H,1,3-8H2,2H3,(H,21,22) 7-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 332.39 14160532 BXGC0006871 Gibberellin A58 C19H24O6 VFOHPKBOIYTDJT-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(C(O)CC4C3(CCC1O)OC2=O)C(=C)C5 InChI=1S/C19H24O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23) 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 131751652 BXGC0006872 Gibberellin A63 C19H24O6 RLZBXKKKLIYURW-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)OC2=O)C(=C)C5O InChI=1S/C19H24O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h9-14,20-21H,1,3-7H2,2H3,(H,22,23) 7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 14160551 BXGC0006873 Gibberellin A12 C20H28O4 UJFQJDAESQJXTG-UHFFFAOYSA-N CC12CCCC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24) 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 332.43 12310173 BXGC0006874 Gibberellin A14 C20H28O5 NJEWNTGSXKRWKA-UHFFFAOYSA-N CC12CCC(O)C(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25) 5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 348.43 BXGC0006875 Gibberellin A13 C20H26O7 UYRCHWLYXIQJKK-UHFFFAOYSA-N CC1(C2C(C(O)=O)C34CC(CCC3C2(CCC1O)C(O)=O)C(=C)C4)C(O)=O InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27) 5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4,8-tricarboxylic acid 378.42 BXGC0006876 Gibberellin A39 C20H26O8 LKLDZCIWUDJQCF-UHFFFAOYSA-N CC1(C2C(C(O)=O)C34CC(C(O)CC3C2(CCC1O)C(O)=O)C(=C)C4)C(O)=O InChI=1S/C20H26O8/c1-8-6-19-7-9(8)10(21)5-11(19)20(17(27)28)4-3-12(22)18(2,16(25)26)14(20)13(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28) 5,11-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4,8-tricarboxylic acid 394.42 14833726 BXGC0006877 Gibberellin A43 C20H26O8 FQTLNSKVFLETSS-UHFFFAOYSA-N CC1(C2C(C(O)=O)C34CC(CCC3C2(CC(O)C1O)C(O)=O)C(=C)C4)C(O)=O InChI=1S/C20H26O8/c1-8-5-19-6-9(8)3-4-11(19)20(17(27)28)7-10(21)14(22)18(2,16(25)26)13(20)12(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28) 5,6-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4,8-tricarboxylic acid 394.42 14833730 BXGC0006878 Gibberellin A15 C20H26O4 MXCOJKLBLFWFNI-UHFFFAOYSA-N CC12CCCC3(COC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22) 11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylic acid 330.42 BXGC0006879 Gibberellin A37 C20H26O5 QYXZQZMPZUEEML-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)COC2=O)C(=C)C5 InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23) 17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylic acid 346.42 14605567 BXGC0006880 Gibberellin A54 C19H24O6 ZGHAVKULRAPSKM-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C(O)CC2O)C(=C)C5 InChI=1S/C19H24O6/c1-8-6-18-7-9(8)3-4-10(18)19-12(21)5-11(20)17(2,16(24)25-19)14(19)13(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23) 12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 12310181 BXGC0006881 Gibberellin A20 C19H24O5 OXFPYCSNYOFUCH-UHFFFAOYSA-N CC12CCCC3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21) 5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 332.39 4632016 BXGC0006882 Gibberellin A29 C19H24O6 BKBYHSYZKIAJDA-UHFFFAOYSA-N CC12CC(O)CC3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22) 5,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 4658943 BXGC0006883 Gibberellin A67 C19H24O6 VSDJZJDZDIIVFU-UHFFFAOYSA-N CC12CCCC3(OC1=O)C1CCC4(O)CC1(C(O)C4=C)C(C23)C(O)=O InChI=1S/C19H24O6/c1-9-13(20)18-8-17(9,24)7-4-10(18)19-6-3-5-16(2,15(23)25-19)12(19)11(18)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22) 5,7-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 14160515 BXGC0006884 Gibberellin A21 C19H22O7 HILUWRPVFKJTAD-UHFFFAOYSA-N OC(=O)C1C2C3(CCCC2(C(O)=O)C(=O)O3)C2CCC3(O)CC12CC3=C InChI=1S/C19H22O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h10-12,25H,1-8H2,(H,20,21)(H,22,23) 5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9,11-dicarboxylic acid 362.37 14833699 BXGC0006885 Gibberellin A59 C19H20O7 OCSSJFLGODGXOU-UHFFFAOYSA-N OC(=O)C1C2C3(CC=CC2(C(O)=O)C(=O)O3)C2CCC3(O)CC12CC3=C InChI=1S/C19H20O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h2,4,10-12,25H,1,3,5-8H2,(H,20,21)(H,22,23) 5-hydroxy-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-12-ene-9,11-dicarboxylic acid 360.36 131751653 BXGC0006886 Gibberellin A24 C20H26O5 QQRSSHFHXYSOMF-UHFFFAOYSA-N CC1(CCCC2(C=O)C3CCC4CC3(CC4=C)C(C12)C(O)=O)C(O)=O InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25) 8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 346.42 BXGC0006887 Gibberellin A25 C20H26O6 XOUJCIPAKFLTCI-UHFFFAOYSA-N CC1(CCCC2(C3CCC4CC3(CC4=C)C(C12)C(O)=O)C(O)=O)C(O)=O InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26) 4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4,8-tricarboxylic acid 362.42 BXGC0006888 Gibberellin A49 C19H24O7 NAGWIYJMYLCZLH-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(C(O)CC4C3(CC(O)C1O)OC2=O)C(=C)C5 InChI=1S/C19H24O7/c1-7-4-18-5-8(7)9(20)3-11(18)19-6-10(21)14(22)17(2,16(25)26-19)13(19)12(18)15(23)24/h8-14,20-22H,1,3-6H2,2H3,(H,23,24) 4,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 364.39 131751654 BXGC0006889 Gibberellin A52 C20H26O7 RERZXVXKJOZXIL-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CC(O)C4C3(COC1=O)CC(O)C2O)C(=C)C5 InChI=1S/C20H26O7/c1-8-4-19-5-9(8)3-10(21)13(19)20-6-11(22)15(23)18(2,17(26)27-7-20)14(20)12(19)16(24)25/h9-15,21-23H,1,3-7H2,2H3,(H,24,25) 3,16,17-trihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylic acid 378.42 131751655 BXGC0006890 (1S,4R)-p-Mentha-2,8-dien-1-ol C10H16O MKPMHJQMNACGDI-VHSXEESVSA-N CC(=C)[C@@H]1CC[C@](C)(O)C=C1 InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m0/s1 (1S,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol 152.23 11105550 BXGC0006891 11-Methyl-7-oxatetracyclo[6.3.1.01,6.04,11]dodecane C12H18O VGGSAEFRUODTIJ-UHFFFAOYSA-N CC12CC3CCC11CCC2CC1O3 InChI=1S/C12H18O/c1-11-7-9-3-5-12(11)4-2-8(11)6-10(12)13-9/h8-10H,2-7H2,1H3 11-methyl-8-oxatetracyclo[5.3.2.0?,?.0?,11]dodecane 178.27 131751656 BXGC0006892 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol C9H12O4 FBDKAIYPFAFJHV-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C(O)CO InChI=1S/C9H12O4/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,10-12H,5H2,1H3 1-(3-hydroxy-4-methoxyphenyl)ethane-1,2-diol 184.19 170451 CHEMBL4099482 BXGC0006893 1-(3-Hydroxy-4-Methoxyphenyl)-1,2-ethanediol 3'-O-b-D-glucoside C15H22O9 CEAVUNYMFVXZKB-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C(O)CO InChI=1S/C15H22O9/c1-22-9-3-2-7(8(18)5-16)4-10(9)23-15-14(21)13(20)12(19)11(6-17)24-15/h2-4,8,11-21H,5-6H2,1H3 2-[5-(1,2-dihydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 346.33 85207142 BXGC0006894 Hovenoside G C51H82O21 QVKNFOCNXKZPMO-UHFFFAOYSA-N CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C33COC2(C3)O1 InChI=1S/C51H82O21/c1-22(2)14-23-15-49(7,62)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,72-23)66-21-50)68-44-40(71-43-37(61)33(57)26(54)18-64-43)38(27(55)19-65-44)69-45-39(35(59)34(58)28(16-52)67-45)70-42-36(60)32(56)25(53)17-63-4 2-({4,5-dihydroxy-2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?.01?,2?]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)oxan 1031.18 131751658 BXGC0006895 Arnamiol C24H31ClO6 OMAGQTXDHXASNM-UHFFFAOYSA-N COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)=C23)C(O)=C1 InChI=1S/C24H31ClO6/c1-11-18(15(27)6-16(30-5)20(11)25)22(29)31-17-9-24(4)14-8-23(2,3)7-12(14)21(28)13(10-26)19(17)24/h6,12,14,17,21,26-28H,7-10H2,1-5H3 4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate 450.95 71317588 BXGC0006896 Epinepetalactone C10H14O2 ZDKZHVNKFOXMND-UHFFFAOYSA-N CC1CCC2C1C(=O)OC=C2C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3 4,7-dimethyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-one 166.22 92770 BXGC0006897 Cinncassiol D4 C20H32O5 HYKMWLWHCAPOKZ-UHFFFAOYSA-N CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3 3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.02,?.0?,13.01?,1?]pentadecane-4,6,9,14-tetrol 352.47 75144800 BXGC0006898 Cinncassiol D4 2-glucoside C26H42O10 ISSKLTGTEWBALZ-UHFFFAOYSA-N CC(C)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(OC5OC(CO)C(O)C(O)C5O)C(C)C42)C13C InChI=1S/C26H42O10/c1-10(2)12-6-15-22(4)9-25(32)23(12,5)26(15,33)20(36-25)16-11(3)13(7-24(16,22)31)34-21-19(30)18(29)17(28)14(8-27)35-21/h10-21,27-33H,6-9H2,1-5H3 3,7,10-trimethyl-11-(propan-2-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-15-oxapentacyclo[7.5.1.02,?.0?,13.01?,1?]pentadecane-6,9,14-triol 514.61 131751659 BXGC0006899 2',4,4'-Trihydroxy-6'-methoxy-3',5'-diprenylchalcone C26H30O5 HOTYOZVURUOVTK-XNTDXEJSSA-N COC1=C(CC=C(C)C)C(O)=C(CC=C(C)C)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C26H30O5/c1-16(2)6-13-20-24(29)21(14-7-17(3)4)26(31-5)23(25(20)30)22(28)15-10-18-8-11-19(27)12-9-18/h6-12,15,27,29-30H,13-14H2,1-5H3/b15-10+ (2E)-1-[2,4-dihydroxy-6-methoxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 422.51 23250008 CHEMBL471777 BXGC0006900 Melleolide L C23H27ClO7 QXPGYRDUXBYJHG-UHFFFAOYSA-N CC1=C(C(=O)OC2CC3(C)C4C(CC(C)(C)C4O)C=C(C=O)C23O)C(O)=CC(O)=C1Cl InChI=1S/C23H27ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,9,11,15,17,19,26-28,30H,7-8H2,1-4H3 3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate 450.91 85116077 BXGC0006901 Melleolide M C23H29ClO7 PBSFHHQIJGTBQH-UHFFFAOYSA-N CC1=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4C=C(CO)C23O)C(O)=CC(O)=C1Cl InChI=1S/C23H29ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,11,15,17,19,25-28,30H,7-9H2,1-4H3 2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate 452.93 85260457 BXGC0006902 Kaempferol 3-[glucosyl-(1->3)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)-galactoside]] C39H50O24 WGIYIIVVCUJTAO-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35 3-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 902.8 74978111 BXGC0006903 12alpha-Hydroxymunduserone C19H18O7 APAWOEBSLLGWDF-UHFFFAOYSA-N COC1=CC2=C(C=C1)C(=O)C1(O)C(COC3=C1C=C(OC)C(OC)=C3)O2 InChI=1S/C19H18O7/c1-22-10-4-5-11-13(6-10)26-17-9-25-14-8-16(24-3)15(23-2)7-12(14)19(17,21)18(11)20/h4-8,17,21H,9H2,1-3H3 12a-hydroxy-2,3,9-trimethoxy-6,6a,12,12a-tetrahydro-5,7-dioxatetraphen-12-one 358.34 14427372 BXGC0006904 Verimol I C12H14O3 XQNPFRPIWBMLRN-ONEGZZNKSA-N COC1=CC=C(\C=C\COC(C)=O)C=C1 InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+ (2E)-3-(4-methoxyphenyl)prop-2-en-1-yl acetate 206.24 10932638 BXGC0006905 Deacetylnomilinic acid C26H34O9 OZOFRBKHLATMMU-UHFFFAOYSA-N CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C1(C)C(O)CC(O)=O InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30) 3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,1?.02,?]pentadecan-6-yl]-3-hydroxypropanoic acid 490.54 13857951 BXGC0006906 Tanacetol B C17H28O4 QZYCUDRAMHSVOE-FOWTUZBSSA-N CC(=O)O\C1=C(C)\CCC(CC(O)C(=C)CC1)C(C)(C)O InChI=1S/C17H28O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14-15,19-20H,1,6-10H2,2-5H3/b16-12+ (1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodec-1-en-1-yl acetate 296.4 131751660 BXGC0006907 (1R,4R)-p-Mentha-2,8-dien-1-ol C10H16O MKPMHJQMNACGDI-UWVGGRQHSA-N CC(=C)[C@@H]1CC[C@@](C)(O)C=C1 InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10-/m0/s1 (1R,4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-2-en-1-ol 152.23 111274 BXGC0006908 Geranial C10H16O WTEVQBCEXWBHNA-JXMROGBWSA-N CC(C)=CCC\C(C)=C\C=O InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ (2E)-3,7-dimethylocta-2,6-dienal 152.24 638011 GRQ CHEMBL1080997 BXGC0006909 (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide C28H34O9 MZPMDBUZYDUIEJ-UHFFFAOYSA-N CC(=O)OC1CC2C(C)(C)OC3CC(=O)OC2(C3)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1 InChI=1S/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3 6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.01,1?.02,12.0?,11.0?,11]docosan-13-yl acetate 514.56 131751661 BXGC0006910 Rotundic acid C30H48O5 YLHQFGOOMKJFLP-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34) 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 488.7 12315074 BXGC0006911 (5alpha,10alpha)-3,7(11)-Eudesmadien-2-one C15H22O SVQMAXHCMOZBSF-UHFFFAOYSA-N CC(C)=C1CCC2(C)CC(=O)C=C(C)C2C1 InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,14H,5-6,8-9H2,1-4H3 4,8a-dimethyl-6-(propan-2-ylidene)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one 218.33 101417159 BXGC0006912 (5beta,7beta,10beta)-3,11-Eudesmadien-2-one C15H22O IVZATFCVCDHOLU-UHFFFAOYSA-N CC(=C)C1CCC2(C)CC(=O)C=C(C)C2C1 InChI=1S/C15H22O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h7,12,14H,1,5-6,8-9H2,2-4H3 4,8a-dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one 218.33 565648 BXGC0006913 (3S,6E,10E)-1,6,10,14-Phytatetraen-3-ol C20H34O IQDXAJNQKSIPGB-ONPJFLAQSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C/CCC(C)(O)C=C InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13-,19-15- (6Z,10Z)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol 290.48 131751662 BXGC0006914 (+)-1(10),4-Cadinadiene C15H24 FUCYIEXQVQJBKY-ZFWWWQNUSA-N [H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 (1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene 204.36 441005 CHEMBL445759 BXGC0006915 Vulgarole C12H20O3 QRRSWTCVSAQEPQ-UHFFFAOYSA-N CC(=O)OC1C(O)C2CCC1(C)C2(C)C InChI=1S/C12H20O3/c1-7(13)15-10-9(14)8-5-6-12(10,4)11(8,2)3/h8-10,14H,5-6H2,1-4H3 3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate 212.29 101416067 BXGC0006916 Buntansin A C11H8O5 GQYZDAIERJIQDI-UHFFFAOYSA-N COC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O InChI=1S/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14) 7-methoxy-2-oxo-2H-chromene-6-carboxylic acid 220.18 15627934 BXGC0006917 Furfuryl thioacetate C7H8O2S LQOUTUIIYXYBQW-UHFFFAOYSA-N CC(=O)SCC1=CC=CO1 InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 1-[(furan-2-ylmethyl)sulfanyl]ethan-1-one 156.2 61660 CHEMBL3188298 BXGC0006918 alpha-Carotene C40H56 ANVAOWXLWRTKGA-NTXLUARGSA-N C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/[C@H]1C(C)=CCCC1(C)C InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1 1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene 536.87 6419725 BXGC0006919 (-)-trans-Carveol C10H16O BAVONGHXFVOKBV-ZJUUUORDSA-N CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1 (1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol 152.23 94221 CHEMBL1907992 BXGC0006920 (R)-Carvone C10H14O ULDHMXUKGWMISQ-SECBINFHSA-N CC(=C)[C@@H]1CC=C(C)C(=O)C1 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1 (5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one 150.22 439570 07V CHEMBL2229268 BXGC0006921 Ganoderic acid Y C30H46O3 HUTCYUJPLOTDMX-KEBDBYFISA-N CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24-25,31H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+ (2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid 454.68 14325168 BXGC0006922 beta-Citraurin C30H40O2 AVPAEFHIEZLSLZ-STNACPSUSA-N C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+ (2E,4E,6E,8E,10E,12E,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal 432.64 131751663 BXGC0006923 D-Citronellol C10H20O QMVPMAAFGQKVCJ-SNVBAGLBSA-N C[C@@H](CCO)CCC=C(C)C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1 (3R)-3,7-dimethyloct-6-en-1-ol 156.27 101977 ODM CHEMBL1907993 BXGC0006924 Cofaryloside C26H42O10 VEZJUFUSLIUNOY-UHFFFAOYSA-N CC1(CCCC2(C)C1CCC13CC(CCC21O)C(O)(CO)C3)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C26H42O10/c1-22(21(32)36-20-19(31)18(30)17(29)15(11-27)35-20)6-3-7-23(2)16(22)5-8-24-10-14(4-9-26(23,24)34)25(33,12-24)13-28/h14-20,27-31,33-34H,3-13H2,1-2H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylate 514.61 131751664 BXGC0006925 beta-Costol C15H24O FKWGZOFNSIESOX-UHFFFAOYSA-N CC12CCCC(=C)C1CC(CC2)C(=C)CO InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3 2-(4a-methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-en-1-ol 220.35 12304104 BXGC0006926 (all-E)-Crocetin C20H24O4 PANKHBYNKQNAHN-AWVVJTJESA-N C\C(\C=C\C=C(/C)C(O)=O)=C\C=C\C=C(/C)\C=C\C=C(\C)C(O)=O InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9-,16-10+,17-13+,18-14- (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid 328.4 124350893 BXGC0006927 gamma-Crocetin C22H28O4 OXNHRKGZZFWUQZ-KYBHHSLLSA-N COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11-,18-12+,19-15+,20-16- 1,16-dimethyl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 356.46 131751665 BXGC0006928 Lansioside A C38H61NO8 DPUBTAIUQYXFDA-UHFFFAOYSA-N CC(=O)NC1C(O)C(O)C(CO)OC1OC1CCC2(C)C(CCC3C(C)=CCC(C(C)=C)C3(C)CCC(O)=O)C(=C)CCC2C1(C)C InChI=1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(42)43)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)47-35-32(39-24(5)41)34(45)33(44)28(20-40)46-35/h10,25-30,32-35,40,44-45H,1,4,11-20H2,2-3,5-9H3,(H,39,41)(H,42,43) 3-{2-[2-(6-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)ethyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid 659.89 435293 BXGC0006929 Lansioside B C36H58O8 LESZSAQXPRFCAF-UHFFFAOYSA-N CC(=C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(CCC23C)OC2OC(CO)C(O)C(O)C2O)C1(C)CCC(O)=O InChI=1S/C36H58O8/c1-20(2)23-11-9-21(3)24(35(23,7)18-16-29(38)39)12-13-25-22(4)10-14-27-34(5,6)28(15-17-36(25,27)8)44-33-32(42)31(41)30(40)26(19-37)43-33/h9,23-28,30-33,37,40-42H,1,4,10-19H2,2-3,5-8H3,(H,38,39) 3-{2-[2-(5,5,8a-trimethyl-2-methylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydronaphthalen-1-yl)ethyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid 618.84 73816950 BXGC0006930 Lansioside C C35H56O7 ILGQYZQREAJTIJ-UHFFFAOYSA-N CC(=C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(CCC23C)OC2OCC(O)C(O)C2O)C1(C)CCC(O)=O InChI=1S/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)42-32-31(40)30(39)26(36)19-41-32/h9,23-28,30-32,36,39-40H,1,4,10-19H2,2-3,5-8H3,(H,37,38) 3-[2-(2-{5,5,8a-trimethyl-2-methylidene-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-decahydronaphthalen-1-yl}ethyl)-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid 588.81 73816952 BXGC0006931 Corosolic acid C30H48O4 HFGSQOYIOKBQOW-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34) 10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 472.7 15917996 BXGC0006932 Pomolic acid C30H48O4 ZZTYPLSBNNGEIS-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33) 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 472.7 3838010 BXGC0006933 20beta-Hydroxyursolic acid C30H48O4 URJPXMKINYSFCX-UHFFFAOYSA-N CC1C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CCC1(C)O)C(O)=O InChI=1S/C30H48O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33) 2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 472.7 73021944 BXGC0006934 4,5-Epoxy-2-decenal C10H16O2 HIOMEXREAUSUBP-FNORWQNLSA-N CCCCCC1OC1\C=C\C=O InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+ (2E)-3-(3-pentyloxiran-2-yl)prop-2-enal 168.23 5352429 BXGC0006935 Diosbulbin A C20H24O7 OPNWTAMLIMDKEY-UHFFFAOYSA-N COC(=O)C1CC(O)CC2C1C1CC3(OC(CC23C)C2=COC=C2)C(=O)O1 InChI=1S/C20H24O7/c1-19-7-14(10-3-4-25-9-10)27-20(19)8-15(26-18(20)23)16-12(17(22)24-2)5-11(21)6-13(16)19/h3-4,9,11-16,21H,5-8H2,1-2H3 methyl 3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,?.0?,11]pentadecane-10-carboxylate 376.4 15559041 BXGC0006936 Diosbulbin D C19H20O6 FJCWYLRNGKSUCH-UHFFFAOYSA-N CC12CC(OC(=O)C1CC(=O)C1C3CC(CC21)OC3=O)C1=COC=C1 InChI=1S/C19H20O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-13,15-16H,4-7H2,1H3 8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.0?,1?]hexadecane-3,6,15-trione 344.36 100021 BXGC0006937 8-Epidiosbulbin E acetate C21H24O7 DYSOIAQEKRDXRB-UHFFFAOYSA-N CC(=O)OC1CC2C(=O)OC(CC2(C)C2CC3CC(C12)C(=O)O3)C1=COC=C1 InChI=1S/C21H24O7/c1-10(22)26-16-7-15-20(24)28-17(11-3-4-25-9-11)8-21(15,2)14-6-12-5-13(18(14)16)19(23)27-12/h3-4,9,12-18H,5-8H2,1-2H3 8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.0?,1?]hexadecan-3-yl acetate 388.41 131751666 BXGC0006938 (3beta,21alphaH)-22(30)-Hopene-3,29-diol C30H50O2 SUMUIPKPDFCHLW-UHFFFAOYSA-N CC12CCC(C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(C)C3CCC12C)C(=C)CO InChI=1S/C30H50O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h20-25,31-32H,1,8-18H2,2-7H3 6-(3-hydroxyprop-1-en-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-ol 442.72 131751667 BXGC0006939 (3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione C29H44O5 HJQFQTJAYYPCLS-UHFFFAOYSA-N CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1 InChI=1S/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-23,30,32H,7-16H2,1-6H3 5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,?.011,1?]heptadecan]-1'(10')-en-12'-one 472.66 14634457 BXGC0006940 17,23-Epoxy-29-hydroxy-27-norlanost-8-ene-3,15,24-trione C29H42O5 DVXXYXKKUSGEIB-UHFFFAOYSA-N CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(=O)C(C)(CO)C2CC4)O1 InChI=1S/C29H42O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-22,30H,7-16H2,1-6H3 6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,?.011,1?]heptadecan]-1'(10')-ene-5',12'-dione 470.64 131751668 BXGC0006941 (1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid C14H14N2O4 ZKGAKYZRRFOFGK-UHFFFAOYSA-N CC1(NC(CC2=C1NC1=CC=CC=C21)C(O)=O)C(O)=O InChI=1S/C14H14N2O4/c1-14(13(19)20)11-8(6-10(16-14)12(17)18)7-4-2-3-5-9(7)15-11/h2-5,10,15-16H,6H2,1H3,(H,17,18)(H,19,20) 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1,3-dicarboxylic acid 274.27 263426 BXGC0006942 (ent-7alpha)-7-Hydroxy-8(14),15-pimaradien-19-oic acid C20H30O3 PLKOJNUQWAKPNC-UHFFFAOYSA-N CC1(CCC2C(=C1)C(O)CC1C2(C)CCCC1(C)C(O)=O)C=C InChI=1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23) 7-ethenyl-9-hydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid 318.45 14864259 BXGC0006943 Furanofukinol C15H22O3 JWKRZHJQYDUUNQ-UHFFFAOYSA-N CC1C(O)CCC2CC3=C(C(O)C12C)C(C)=CO3 InChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4,6-diol 250.33 12309961 BXGC0006944 Madasiatic acid C30H48O5 WRACWYWAPQQRKC-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC34C)C2C1C)C(O)=O InChI=1S/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35) 8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 488.7 23132225 BXGC0006945 Isomangiferolic acid C30H48O3 CYHOTEDWAOHQLA-AWQFTUOYSA-N CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+ (2E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}-2-methylhept-2-enoic acid 456.7 14034465 BXGC0006946 Dehydrolinalool C10H16O ZJIQIJIQBTVTDY-SREVYHEPSA-N CC(=C)\C=C/CC(C)(O)C=C InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6- (5Z)-3,7-dimethylocta-1,5,7-trien-3-ol 152.23 85470793 BXGC0006947 (S,E)-2,6-Dimethyl-5,7-octadiene-2,3-diol C10H18O2 BTHAWHOTHGQIKC-SOFGYWHQSA-N C\C(C=C)=C/CC(O)C(C)(C)O InChI=1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+ (5E)-2,6-dimethylocta-5,7-diene-2,3-diol 170.25 89802642 BXGC0006948 3-Epimoretenol C30H50O LFPVZIIPFONRSW-UHFFFAOYSA-N CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(C)C3CCC12C InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h20-25,31H,1,9-18H2,2-8H3 1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-ol 426.72 604951 BXGC0006949 Moretenone C30H48O VEVKLOLYYQLRRV-UHFFFAOYSA-N CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(=O)C(C)(C)C3CCC12C InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h20-24H,1,9-18H2,2-8H3 1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-one 424.7 604937 BXGC0006950 (??)-Myrtenol C10H16O RXBQNMWIQKOSCS-UHFFFAOYSA-N CC1(C)C2CC1C(CO)=CC2 InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methanol 152.24 10582 CHEMBL443408 BXGC0006951 (+)-Myrtenol C10H16O RXBQNMWIQKOSCS-RKDXNWHRSA-N CC1(C)[C@H]2C[C@@H]1C(CO)=CC2 InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m1/s1 [(1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methanol 152.23 636475 BXGC0006952 (-)-Myrtenyl acetate C12H18O2 BKATZVAUANSCKN-UHFFFAOYSA-N CC(=O)OCC1=CCC2CC1C2(C)C InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3 {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl acetate 194.27 61262 BXGC0006953 (-)-Myrtenyl isovalerate C15H24O2 TVGPYTOYKLZBPA-UHFFFAOYSA-N CC(C)CC(=O)OCC1=CCC2CC1C2(C)C InChI=1S/C15H24O2/c1-10(2)7-14(16)17-9-11-5-6-12-8-13(11)15(12,3)4/h5,10,12-13H,6-9H2,1-4H3 {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl 3-methylbutanoate 236.35 5319992 BXGC0006954 Parkeol C30H50O MLVSYGCURCOSKP-LFXYTPDNSA-N [H][C@@]12CC[C@@]3([H])C(C)(C)C(O)CC[C@]3(C)C1=CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC=C(C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26?,28-,29-,30+/m1/s1 (2S,7R,10S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 426.72 131751669 BXGC0006955 Citrunobin C21H20O5 RPGWAGOTDRYEAD-RMKNXTFCSA-N COC1=C2C=CC(C)(C)OC2=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1 InChI=1S/C21H20O5/c1-21(2)11-10-15-18(25-3)12-17(24)19(20(15)26-21)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+ (2E)-1-(7-hydroxy-5-methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 352.38 14542258 BXGC0006956 (+)-alpha-Pinene C10H16 GRWFGVWFFZKLTI-RKDXNWHRSA-N CC1=CC[C@@H]2C[C@H]1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1 2,6,6-trimethylbicyclo[3.1.1]hept-2-ene 136.23 82227 TMH CHEMBL1236329 BXGC0006957 Pinusolide C21H30O4 WTKBZJAWPZXKJU-UHFFFAOYSA-N COC(=O)C1(C)CCCC2(C)C(CCC3=CCOC3=O)C(=C)CCC12 InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3 methyl 1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylate 346.46 14845503 BXGC0006958 Heliannuol C C15H20O3 DYXGWEYZDXILMS-UHFFFAOYSA-N CC1=CC2=C(C=C1O)C(CC(O)C(C)(C)O2)C=C InChI=1S/C15H20O3/c1-5-10-7-14(17)15(3,4)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3 5-ethenyl-2,2,8-trimethyl-2,3,4,5-tetrahydro-1-benzoxepine-3,7-diol 248.32 131751670 BXGC0006959 Heliannuol B C15H20O3 WYQLDPBFXNVPJE-UHFFFAOYSA-N CC1C=CC(OC2=C1C=C(O)C(C)=C2)C(C)(C)O InChI=1S/C15H20O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h5-9,14,16-17H,1-4H3 2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,5-dihydro-1-benzoxepin-7-ol 248.32 74218981 BXGC0006960 3,7-Dimethyl-3-octene-1,2,6,7-tetrol C10H20O4 QJGNMNVVLILWRD-QPJJXVBHSA-N C\C(=C/CC(O)C(C)(C)O)C(O)CO InChI=1S/C10H20O4/c1-7(8(12)6-11)4-5-9(13)10(2,3)14/h4,8-9,11-14H,5-6H2,1-3H3/b7-4+ (3E)-3,7-dimethyloct-3-ene-1,2,6,7-tetrol 204.26 15885840 BXGC0006961 Armillaridin C24H29ClO6 QETHRCCHQRWBIJ-UHFFFAOYSA-N COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(O)=C1 InChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3 3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate 448.94 75629634 BXGC0006962 (E)-2,6-Dimethyl-2,5-heptadienoic acid C9H14O2 IGQGIACCENRGLM-SOFGYWHQSA-N CC(C)=CC\C=C(/C)C(O)=O InChI=1S/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b8-6+ (2E)-2,6-dimethylhepta-2,5-dienoic acid 154.21 15885837 BXGC0006963 Glucosyl (E)-2,6-Dimethyl-2,5-heptadienoate C15H24O7 BHPXBBXWEPCSOK-RMKNXTFCSA-N CC(C)=CC\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C15H24O7/c1-8(2)5-4-6-9(3)14(20)22-15-13(19)12(18)11(17)10(7-16)21-15/h5-6,10-13,15-19H,4,7H2,1-3H3/b9-6+ 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-2,6-dimethylhepta-2,5-dienoate 316.35 131751671 BXGC0006964 Heliannuol D C15H22O3 BIIJJHXLFCDTIZ-UHFFFAOYSA-N CC1CCC(OC2=C1C=C(O)C(C)=C2)C(C)(C)O InChI=1S/C15H22O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h7-9,14,16-17H,5-6H2,1-4H3 2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol 250.33 11425230 BXGC0006965 1,2-Epoxy-1,2-dihydrolycopene C40H56O GTXHICADEVOUIY-WUEAKHORSA-N CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C=C(/C)CCC1OC1(C)C InChI=1S/C40H56O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14-20,22-29,39H,13,21,30-31H2,1-10H3/b12-11+,22-14-,23-15+,27-16+,28-17+,33-19+,34-20+,35-24-,36-25+,37-26-,38-29 3-[(3Z,5E,7Z,9E,11E,13E,15E,17Z,19E,21E,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,5,7,9,11,13,15,17,19,21,23,27-dodecaen-1-yl]-2,2-dimethyloxirane 552.87 131751672 BXGC0006966 5,6-Epoxy-5,6-dihydrolycopene C40H56O KAOPTJGOSUTKJR-CUEHAKLQSA-N CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1OC1(C)CCC=C(C)C InChI=1S/C40H56O/c1-32(2)18-13-22-36(7)25-15-27-37(8)26-14-23-34(5)20-11-12-21-35(6)24-16-28-38(9)29-30-39-40(10,41-39)31-17-19-33(3)4/h11-12,14-16,18-21,23-30,39H,13,17,22,31H2,1-10H3/b12-11+,23-14-,24-16+,27-15+,30-29+,34-20+,35-21+,36-25-,37-26+,38-28- 3-[(1E,3Z,5E,7E,9E,11E,13Z,15E,17E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-2-methyl-2-(4-methylpent-3-en-1-yl)oxirane 552.87 131751673 BXGC0006967 (S)-Abscisic acid C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid 264.32 5702609 BXGC0006968 1-Isopropyl-2,3-dimethylcyclopentane C10H20 MKEWIKKSNRXXFU-UHFFFAOYSA-N CC(C)C1CCC(C)C1C InChI=1S/C10H20/c1-7(2)10-6-5-8(3)9(10)4/h7-10H,5-6H2,1-4H3 1,2-dimethyl-3-(propan-2-yl)cyclopentane 140.27 544190 BXGC0006969 (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-en-24-one C29H46O4 WKRCCXBCFBIWPN-UHFFFAOYSA-N CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1 InChI=1S/C29H46O4/c1-7-21(31)22-16-18(2)29(33-22)15-14-27(5)20-8-9-23-25(3,19(20)10-13-28(27,29)6)12-11-24(32)26(23,4)17-30/h18,22-24,30,32H,7-17H2,1-6H3 1-[5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,?.011,1?]heptadecan]-1'(10')-en-5-yl]propan-1-one 458.67 73816064 BXGC0006970 2-Methyl-gamma-butyrolactone C5H8O2 QGLBZNZGBLRJGS-UHFFFAOYSA-N CC1CCOC1=O InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3 3-methyloxolan-2-one 100.12 98323 CHEMBL36365 BXGC0006971 (3beta,17alpha,23S,24S)-17,23-Epoxy-3,24,29-trihydroxy-27-norlanost-8-en-15-one C29H46O5 FGFZDTLKZFGANR-UHFFFAOYSA-N CCC(O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1 InChI=1S/C29H46O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,20-23,30-32H,7-16H2,1-6H3 5'-hydroxy-6'-(hydroxymethyl)-5-(1-hydroxypropyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,?.011,1?]heptadecan]-1'(10')-en-12'-one 474.67 131751674 BXGC0006972 Chrycolide C12H8O3S CLGIBOHWUJNNKL-UHFFFAOYSA-N OC1=CC=CC2=C1C(=O)OC2C1=CC=CS1 InChI=1S/C12H8O3S/c13-8-4-1-3-7-10(8)12(14)15-11(7)9-5-2-6-16-9/h1-6,11,13H 7-hydroxy-3-(thiophen-2-yl)-1,3-dihydro-2-benzofuran-1-one 232.26 13259263 BXGC0006973 Aristolene C15H24 FOBXOZMHEKILEY-UHFFFAOYSA-N CC1CCCC2=CCC3C(C3(C)C)C12C InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h8,10,12-13H,5-7,9H2,1-4H3 1,1,7,7a-tetramethyl-1H,1aH,2H,4H,5H,6H,7H,7aH,7bH-cyclopropa[a]naphthalene 204.35 530421 BXGC0006974 Rishitinone C15H24O2 MZPGODIAQREELD-UHFFFAOYSA-N CC1CC(O)CC2C(=O)CC(CC12C)C(C)=C InChI=1S/C15H24O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-13,16H,1,5-8H2,2-4H3 7-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-decahydronaphthalen-1-one 236.35 73828339 BXGC0006975 6b-Hydroxy-7(11)-eremophilen-12,8a-olide C15H22O3 YDCNBSJHGGIZNP-UHFFFAOYSA-N CC1CCCC2CC3OC(=O)C(C)=C3C(O)C12C InChI=1S/C15H22O3/c1-8-5-4-6-10-7-11-12(9(2)14(17)18-11)13(16)15(8,10)3/h8,10-11,13,16H,4-7H2,1-3H3 4-hydroxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 250.33 14866156 BXGC0006976 Chrycorin C12H12O2S FCVWHDAKNZMSON-UHFFFAOYSA-N O=C1CC2OCCCC2=C1C1=CC=CS1 InChI=1S/C12H12O2S/c13-9-7-10-8(3-1-5-14-10)12(9)11-4-2-6-15-11/h2,4,6,10H,1,3,5,7H2 5-(thiophen-2-yl)-2H,3H,4H,6H,7H,7aH-cyclopenta[b]pyran-6-one 220.29 11435957 BXGC0006977 2'-Apo-beta-carotenal C37H48O BHSZYKGHISLXHM-GOALLJMFSA-N C\C(\C=C\C=C(/C)\C=C/C=C(/C)\C=C/C=O)=C/C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9-,18-11+,19-13+,21-12-,24-15-,27-26+,30-16+,31-17+,32-20+,33-22-,34-23- (2Z,4Z,6Z,8E,10E,12E,14Z,16E,18E,20Z,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohex-1-en-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal 508.78 131751675 BXGC0006978 delta6-Dehydroferruginol C20H28O NCHINJPZLGMLCY-UHFFFAOYSA-N CC(C)C1=C(O)C=C2C(C=CC3C(C)(C)CCCC23C)=C1 InChI=1S/C20H28O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h7-8,11-13,18,21H,6,9-10H2,1-5H3 4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthren-3-ol 284.44 14165048 BXGC0006979 Digeranyl C20H34 UXUPDBJCOQWXPC-LRVMPXQBSA-N CC(C)=CCC\C(C)=C/CC\C=C(/C)CCC=C(C)C InChI=1S/C20H34/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h11-14H,7-10,15-16H2,1-6H3/b19-13-,20-14+ (6Z,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene 274.48 10378654 BXGC0006980 Isodigeranyl C20H34 MFGOTAHWOBKNNU-XMHGGMMESA-N CC(C)=CCC\C(C)=C\CC(C)(CCC=C(C)C)C=C InChI=1S/C20H34/c1-8-20(7,15-10-12-18(4)5)16-14-19(6)13-9-11-17(2)3/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3/b19-14+ (6E)-9-ethenyl-2,6,9,13-tetramethyltetradeca-2,6,12-triene 274.48 10401147 BXGC0006981 (2Z,6E)-3,7,11,15,19-Pentamethyl-2,6-eicosadien-1-ol C25H48O QVAALZYWZYXTTP-OCQYTUGVSA-N CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CO InChI=1S/C25H48O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h17,19,21-23,26H,7-16,18,20H2,1-6H3/b24-17+,25-19+ (2E,6E)-3,7,11,15,19-pentamethylicosa-2,6-dien-1-ol 364.65 57418214 BXGC0006982 Geraniol C10H18O GLZPCOQZEFWAFX-JXMROGBWSA-N CC(C)=CCC\C(C)=C\CO InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ (2E)-3,7-dimethylocta-2,6-dien-1-ol 154.25 637566 64Z 50037023 CHEMBL25719 BXGC0006983 Geranyl formate C11H18O2 FQMZVFJYMPNUCT-XFFZJAGNSA-N CC(C)=CCC\C(C)=C/COC=O InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7- (2Z)-3,7-dimethylocta-2,6-dien-1-yl formate 182.26 5354882 BXGC0006984 Geranyl acetate C12H20O2 HIGQPQRQIQDZMP-FLIBITNWSA-N CC(C)=CCC\C(C)=C/COC(C)=O InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8- (2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate 196.29 1549025 50036947 CHEMBL2268549 BXGC0006985 Paullinic acid C20H38O2 URXZXNYJPAJJOQ-FPLPWBNLSA-N CCCCCC\C=C/CCCCCCCCCCCC(O)=O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)/b8-7- (13Z)-icos-13-enoic acid 310.51 5312518 BXGC0006986 beta-Boswellic acid acetate C32H50O4 YJBVHJIKNLBFDX-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C5CCC34C)C(O)=O)C2C1C InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35) 3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid 498.74 3778105 BXGC0006987 beta-Boswellic acid C30H48O3 NBGQZFQREPIKMG-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C5CCC34C)C(O)=O)C2C1C InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33) (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid 456.7 5185849 BXGC0006988 (-)-Menthone C10H18O NFLGAXVYCFJBMK-UHFFFAOYSA-N CC(C)C1CCC(C)CC1=O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 (2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one 154.25 6986 CHEMBL1719455 BXGC0006989 Chestanin C40H42O26 NSFIWSANZNJXLP-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OCC4=CC(O)=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)=C3)C=C2O)C(O)C(O)C1O InChI=1S/C40H42O26/c41-8-23-27(51)29(53)32(56)39(63-23)65-35-18(45)1-12(2-19(35)46)10-60-37(58)14-5-16(43)25(49)22(6-14)62-34-15(7-17(44)26(50)31(34)55)38(59)61-11-13-3-20(47)36(21(48)4-13)66-40-33(57)30(54)28(52)24(9-42)64-40/h1-7,23-24,27-30,32-33,39-57 (3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate 938.75 432620 BXGC0006990 Lanosterol C30H50O CAHGCLMLTWQZNJ-BQNIITSRSA-N [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 (2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 246983 DB03696 LAN CHEMBL225111 BXGC0006991 Cinncassiol A C20H30O7 WIFHAKQJYHVTQK-UHFFFAOYSA-N CC(CO)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3 2,6,8,12-tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,?.02,?]pentadec-3-en-14-one 382.45 12880072 BXGC0006992 Cinncassiol A 19-glucoside C26H40O12 CFJQVFNNHAUXCF-UHFFFAOYSA-N CC(COC1OC(CO)C(O)C(O)C1O)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC22C(O)C(C)CCC12O InChI=1S/C26H40O12/c1-11-5-6-23(33)22(4)8-16(28)38-26(23,20(11)32)25(35)13(3)14(7-24(22,25)34)12(2)10-36-21-19(31)18(30)17(29)15(9-27)37-21/h11-12,15,17-21,27,29-35H,5-10H2,1-4H3 2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-13-oxatetracyclo[5.5.3.01,?.02,?]pentadec-3-en-14-one 544.59 12880074 BXGC0006993 Cinncassiol C C20H28O7 BKRBOORGXGTRIL-UHFFFAOYSA-N CC(CO)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3 2,6,9-trihydroxy-11-(1-hydroxypropan-2-yl)-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1?,1?.02,?]pentadec-11-ene-13,15-dione 380.43 75144796 BXGC0006994 Cinncassiol C1 19-glucoside C26H38O12 UUAKLIKPAJSLHI-UHFFFAOYSA-N CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C InChI=1S/C26H38O12/c1-11-5-6-24(34)22(3)10-25(35)23(4,21(33)26(24,38-25)19(11)32)13(7-15(22)28)12(2)9-36-20-18(31)17(30)16(29)14(8-27)37-20/h7,11-12,14,16-20,27,29-32,34-35H,5-6,8-10H2,1-4H3 2,6,9-trihydroxy-1,5,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-8-oxatetracyclo[7.4.1.1?,1?.02,?]pentadec-11-ene-13,15-dione 542.57 131751676 BXGC0006995 Cinncassiol C2 C20H28O6 GUZTTZMSRBAQKX-UHFFFAOYSA-N CC(C)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C InChI=1S/C20H28O6/c1-10(2)12-8-13(21)16(4)9-19(25)17(12,5)15(23)20(26-19)14(22)11(3)6-7-18(16,20)24/h8,10-11,14,22,24-25H,6-7,9H2,1-5H3 2,6,9-trihydroxy-1,5,10-trimethyl-11-(propan-2-yl)-8-oxatetracyclo[7.4.1.1?,1?.02,?]pentadec-11-ene-13,15-dione 364.43 75144795 BXGC0006996 Momordicoside B C47H80O19 MOWDSRSBTXORLO-UHFFFAOYSA-N CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(OC6OCC(O)C(O)C6O)C(O)C5O)C4(C)C)C3(C)CCC12C InChI=1S/C47H80O19/c1-20(29(50)34(55)39(59)44(4,5)60)21-13-14-47(8)27-11-9-22-23(45(27,6)15-16-46(21,47)7)10-12-28(43(22,2)3)65-42-37(58)33(54)38(66-41-35(56)30(51)24(49)18-61-41)26(64-42)19-62-40-36(57)32(53)31(52)25(17-48)63-40/h9,20-21,23-42,48-60H,10- 6-(5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)-2-methylheptane-2,3,4,5-tetrol 949.13 131751677 BXGC0006997 3-Mercapto-2-methylpentanal C6H12OS FSAGSGCELJTQFN-UHFFFAOYSA-N CCC(S)C(C)C=O InChI=1S/C6H12OS/c1-3-6(8)5(2)4-7/h4-6,8H,3H2,1-2H3 2-methyl-3-sulfanylpentanal 132.22 527435 BXGC0006998 Sporamin C21H30BrNO4 HOZOZZFCZRXYEK-GXLSIKBRSA-M [Br-].[H]C(CO)(C(=O)OC1([H])C[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@]([H])(C1)[N+]2(C)CCCC)C1=CC=CC=C1 InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16?,17-,18-,19-,20+,22?;/m0./s1 (1S,2R,4S,5S)-9-butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,?]nonan-9-ium bromide 440.38 9003 BXGC0006999 (6E,8E)-4,6,8-Megastigmatriene C13H20 BYDQKMZEOZVIJM-HFACTSAFSA-N C\C=C\C=C1/C(C)=CCCC1(C)C InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+ (6Z)-6-[(2E)-but-2-en-1-ylidene]-1,5,5-trimethylcyclohex-1-ene 176.3 5369483 BXGC0007000 xi-8,9-Dehydrotheaspirone C13H18O2 PYBOFDINXIGETR-UHFFFAOYSA-N CC1=CCC2(O1)C(C)=CC(=O)CC2(C)C InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3 2,6,10,10-tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one 206.28 44147198 BXGC0007001 Licoriphenone C21H24O6 LXLBPEZCZLGOGJ-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(OC)=C(CC(=O)C2=C(O)C=C(O)C=C2)C(O)=C1 InChI=1S/C21H24O6/c1-12(2)5-7-15-20(26-3)11-19(25)16(21(15)27-4)10-18(24)14-8-6-13(22)9-17(14)23/h5-6,8-9,11,22-23,25H,7,10H2,1-4H3 1-(2,4-dihydroxyphenyl)-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]ethan-1-one 372.41 21591149 BXGC0007002 Murisolin C35H64O6 PYNFAPLXMQHUNR-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3 3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-5-methyl-2,5-dihydrofuran-2-one 580.88 14680590 BXGC0007003 Semilicoisoflavone B C20H16O6 LWZACZCRAUQSLH-UHFFFAOYSA-N CC1(C)OC2=C(O)C=C(C=C2C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-4H-chromen-4-one 352.34 5481948 CHEMBL1864439 BXGC0007004 3,4-Didehydroretinol C20H28O XWCYDHJOKKGVHC-MKOSUFFBSA-N C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)C=CCC1(C)C InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraen-1-ol 284.44 10016752 BXGC0007005 Retinol palmitate C36H60O2 VYGQUTWHTHXGQB-UMNZIDCRSA-N CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22-,32-28+ (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate 524.86 13014097 BXGC0007006 Artonin E C25H24O7 HDHRTQZSBFUBMJ-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=CC(O)=C(O)C=C1O InChI=1S/C25H24O7/c1-12(2)5-6-14-22(30)21-19(29)11-20-13(7-8-25(3,4)32-20)24(21)31-23(14)15-9-17(27)18(28)10-16(15)26/h5,7-11,26-29H,6H2,1-4H3 5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H,8H-pyrano[2,3-h]chromen-4-one 436.45 5481962 CHEMBL463106 BXGC0007007 Artonin F C30H30O7 GKWNQOINHKVKOT-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=C(CC4C5=C3C(O)=CC(O)=C5OC4(C)C)C2=O)C2=C1OC(C)(C)C=C2 InChI=1S/C30H30O7/c1-13(2)7-8-14-23(33)22-24(34)16-11-17-20-21(18(31)12-19(32)28(20)37-30(17,5)6)27(16)35-26(22)15-9-10-29(3,4)36-25(14)15/h7,9-10,12,17,31-33H,8,11H2,1-6H3 12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-3,9,19-trioxahexacyclo[15.6.1.02,1?.0?,13.0?,1?.02?,2?]tetracosa-1(24),2(15),4(13),5(10),6,11,20,22-octaen-14-one 502.56 14680593 BXGC0007008 Fasciculol F C39H65NO11 YKNPFZYHSXIFMX-UHFFFAOYSA-N COC(=O)C\N=C(/O)CC(C)(O)CC(=O)OC1CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C(C)(C)C1O InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(43)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(42)35(3,4)48)37(27,6)17-26(33(34)47)51-31(45)19-36(5,49)18-30(44)40-20-32(46)50-9/h22-23,26-29,33,41-43,47-49H,10-21H2,1-9H3,(H,40,44) (Z)-5-{[5,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-N-(2-methoxy-2-oxoethyl)-3-methyl-5-oxopentimidic acid 723.93 14506478 BXGC0007009 Fasciculol E C39H65NO11 SSGYYGXYMFWIQF-UHFFFAOYSA-N COC(=O)CNCC(=O)CC(O)CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C1(C)C InChI=1S/C39H65NO11/c1-35(2)29-11-10-26-27(17-31(46)39(7)25(13-14-38(26,39)6)22(21-41)9-12-30(45)36(3,4)49)37(29,5)18-28(44)34(35)51-32(47)16-23(42)15-24(43)19-40-20-33(48)50-8/h22-23,25,28-31,34,40-42,44-46,49H,9-21H2,1-8H3 4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-yl 3-hydroxy-6-[(2-methoxy-2-oxoethyl)amino]-5-oxohexanoate 723.93 131751680 BXGC0007010 Chlorohydrin C13H9ClO XENVCRGQTABGKY-ZHACJKMWSA-N CC#CC#CC#CC#C\C=C\C(Cl)CO InChI=1S/C13H9ClO/c1-2-3-4-5-6-7-8-9-10-11-13(14)12-15/h10-11,13,15H,12H2,1H3/b11-10+ (3E)-2-chlorotridec-3-en-5,7,9,11-tetrayn-1-ol 216.66 101416667 BXGC0007011 (R)-Perillaldehyde C10H14O RUMOYJJNUMEFDD-UHFFFAOYSA-N [H]C(=O)C1=CCC(CC1)C(C)=C InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde 150.22 16441 50276351 CHEMBL469537 BXGC0007012 beta-Tocopheryl quinone C28H48O3 ITLZIXCIULJMPV-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCCC(C)(O)CCC1=C(C)C(=O)C=C(C)C1=O InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7,31)18-16-25-24(6)26(29)19-23(5)27(25)30/h19-22,31H,8-18H2,1-7H3 3-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-2,5-dimethylcyclohexa-2,5-diene-1,4-dione 432.68 12444428 BXGC0007013 cis-6-Nitro-p-mentha-1(7),2-diene C10H15NO2 VJPVONZUZIQQIH-UHFFFAOYSA-N CC(C)C1CC(C(=C)C=C1)N(=O)=O InChI=1S/C10H15NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-5,7,9-10H,3,6H2,1-2H3 3-methylidene-4-nitro-6-(propan-2-yl)cyclohex-1-ene 181.23 101412043 BXGC0007014 Harman C12H10N2 PSFDQSOCUJVVGF-UHFFFAOYSA-N CC1=C2NC3=CC=CC=C3C2=CC=N1 InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 1-methyl-9H-pyrido[3,4-b]indole 182.22 5281404 50013786 CHEMBL12014 BXGC0007015 Harmanine C12H10N2O TYHZEKKOYBCAAL-UHFFFAOYSA-N CC1=N(=O)C=CC2=C1NC1=C2C=CC=C1 InChI=1S/C12H10N2O/c1-8-12-10(6-7-14(8)15)9-4-2-3-5-11(9)13-12/h2-7,13H,1H3 1-methyl-9H-2?f?-pyrido[3,4-b]indol-2-one 198.22 CHEMBL3401845 BXGC0007016 Sesquithujene C15H24 UCQHFDKBUHCAFR-UHFFFAOYSA-N CC(CCC=C(C)C)C12CC1C(C)=CC2 InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3 2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene 204.35 53439065 BXGC0007017 Sesquisabinene hydrate C15H26O IRDFGGRWKUKANK-UHFFFAOYSA-N CC(CCC=C(C)C)C12CC1C(C)(O)CC2 InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3 2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol 222.37 20055539 BXGC0007018 Yucalexin B5 C20H26O3 KYOFWFWEZCLKDW-UHFFFAOYSA-N CC12CC3(CCC4C(C)(C)C(=O)C(=O)CC4(C)C3CC1=O)C=C2 InChI=1S/C20H26O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-14H,5-6,9-11H2,1-4H3 5,5,9,13-tetramethyltetracyclo[11.2.1.01,1?.0?,?]hexadec-14-ene-6,7,12-trione 314.42 131751681 BXGC0007019 7-Hydroxycostal C15H22O2 VRDBEJGMTYROKE-UHFFFAOYSA-N CC12CCCC(=C)C1CC(O)(CC2)C(=C)C=O InChI=1S/C15H22O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h10,13,17H,1-2,4-9H2,3H3 2-(2-hydroxy-4a-methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-enal 234.33 14165820 BXGC0007020 (S)-9,10-Cyclo-p-menth-1-en-4-ol C10H16O FTEUSHRMTWTVTP-UHFFFAOYSA-N CC1=CCC(O)(CC1)C1CC1 InChI=1S/C10H16O/c1-8-4-6-10(11,7-5-8)9-2-3-9/h4,9,11H,2-3,5-7H2,1H3 1-cyclopropyl-4-methylcyclohex-3-en-1-ol 152.23 73815132 BXGC0007021 Dukunolide C C28H28O11 HOJFTRARYIFTJU-UHFFFAOYSA-N CC(=O)OC1C2=CCCC3(C)C(OC(=O)C(=C23)C2(O)C3(C)OC(=O)C4OC34C(C)(C)C(=O)C12O)C1=COC=C1 InChI=1S/C28H28O11/c1-12(29)36-18-14-7-6-9-24(4)15(14)16(20(30)37-17(24)13-8-10-35-11-13)27(34)25(5)28(19(38-28)21(31)39-25)23(2,3)22(32)26(18,27)33/h7-8,10-11,17-19,33-34H,6,9H2,1-5H3 18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.02,11.03,?.0?,?.01?,21]henicosa-1(21),13-dien-12-yl acetate 540.52 73820467 BXGC0007022 Allium schoenoprasum Anthocyanin-flavonol C57H59O35 YNAGDGFNQJEKFF-UHFFFAOYSA-O OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(O)C3=C(O)C=C(OC4OC(C(O)C(O)C4OC(=O)CC(=O)OCC4OC(OC5=C(OC6=CC(O)=CC(=O)C6=C5)C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C(O)=O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29 7-{[6-carboxy-3-({3-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]o 1304.06 BXGC0007023 Bakkenolide B C22H30O6 AVAGQVZSHJYDED-KPKJPENVSA-N C\C=C(/C)C(=O)OC1CCC(C)C2(C)CC3(C(OC(C)=O)C12)C(=C)COC3=O InChI=1S/C22H30O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h7,13,16-18H,4,8-11H2,1-3,5-6H3/b12-7+ 3-(acetyloxy)-7,7a-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-4-yl (2E)-2-methylbut-2-enoate 390.47 BXGC0007024 Cartormin C27H29NO13 DDYOBOBXPBUGTA-ZZXKWVIFSA-N OCC1OC(C(O)C(O)C1O)C1(O)C2=C(C=C(N2)C2OCC(O)C2O)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O InChI=1S/C27H29NO13/c29-8-16-20(35)21(36)22(37)26(41-16)27(39)24-12(7-13(28-24)23-19(34)15(32)9-40-23)18(33)17(25(27)38)14(31)6-3-10-1-4-11(30)5-2-10/h1-7,15-16,19-23,26,28-30,32-37,39H,8-9H2/b6-3+ 2-(3,4-dihydroxyoxolan-2-yl)-4,7-dihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-1H-indol-6-one 575.52 131751684 BXGC0007025 10-Hydroxymyoporone C15H22O4 HCPDJZNVPUCXHZ-UHFFFAOYSA-N CC(C)C(O)C(=O)CC(C)CCC(=O)C1=COC=C1 InChI=1S/C15H22O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,15,18H,4-5,8H2,1-3H3 1-(furan-3-yl)-7-hydroxy-4,8-dimethylnonane-1,6-dione 266.33 40303 BXGC0007026 3beta-24-Methylenelanost-9(11)-en-3-ol C31H52O BEEARZYDKRRUMX-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3 2,6,6,11,15-pentamethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 440.74 76059088 BXGC0007027 Sonchuionoside C C19H30O8 BLQCWBCWZFDGBW-AATRIKPKSA-N CC(=O)\C=C\C1=C(C)C(O)C(CC1(C)C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+ (3E)-4-(3-hydroxy-2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)but-3-en-2-one 386.44 15628143 BXGC0007028 beta-Thujaplicin C10H12O2 FUWUEFKEXZQKKA-UHFFFAOYSA-N CC(C)C1=CC(=O)C(O)=CC=C1 InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12) 2-hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one 164.2 3611 79632 CHEMBL48310 BXGC0007029 Emodin C15H10O5 RHMXXJGYXNZAPX-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione 270.24 3220 DB07715 EMO 11318 CHEMBL289277 BXGC0007030 Ximenic acid C26H50O2 RQIDQEBURXNDKG-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCCCCCCCCCCCC(O)=O InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h9-10H,2-8,11-25H2,1H3,(H,27,28)/b10-9+ (17E)-hexacos-17-enoic acid 394.67 5312571 BXGC0007031 10-Acetoxyoleuropein C27H34O15 YLCGBFYGDVDQTI-GIDUJCDVSA-N COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\COC(C)=O)C1CC(=O)OCCC1=CC(O)=C(O)C=C1 InChI=1S/C27H34O15/c1-13(29)38-8-6-15-16(10-21(32)39-7-5-14-3-4-18(30)19(31)9-14)17(25(36)37-2)12-40-26(15)42-27-24(35)23(34)22(33)20(11-28)41-27/h3-4,6,9,12,16,20,22-24,26-28,30-31,33-35H,5,7-8,10-11H2,1-2H3/b15-6+ methyl (3E)-3-[2-(acetyloxy)ethylidene]-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 598.55 131751685 BXGC0007032 10-Acetoxyligustroside C27H34O14 DKRXODJAISNRGA-CAOOACKPSA-N COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1 InChI=1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+ methyl (3E)-3-[2-(acetyloxy)ethylidene]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 582.55 131751686 BXGC0007033 Cinereain C18H21N3O3 CCHUDPANZXHQCS-UKTHLTGXSA-N CC(C)\C=C1\NC(=O)C(C(C)C)N2C(=O)C3=C(OC=CC=C3)N=C12 InChI=1S/C18H21N3O3/c1-10(2)9-13-15-20-17-12(7-5-6-8-24-17)18(23)21(15)14(11(3)4)16(22)19-13/h5-11,14H,1-4H3,(H,19,22)/b13-9+ (4E)-4-(2-methylpropylidene)-7-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.03,?]pentadeca-1(10),2,11,13-tetraene-6,9-dione 327.38 51340308 BXGC0007034 4-Isopropyl-2-methoxy-1-methylbenzene C11H16O YVLHTQPPMZOCOW-UHFFFAOYSA-N COC1=CC(=CC=C1C)C(C)C InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)11(7-10)12-4/h5-8H,1-4H3 2-methoxy-1-methyl-4-(propan-2-yl)benzene 164.24 80790 CHEMBL464709 BXGC0007035 Cryptotanshinone C19H20O3 GVKKJJOMQCNPGB-UHFFFAOYSA-N CC1COC2=C1C(=O)C(=O)C1=C2C=CC2=C1CCCC2(C)C InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3 6,6,14-trimethyl-12-oxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),8,11(15)-tetraene-16,17-dione 296.36 496348 CHEMBL1518673 BXGC0007036 (3beta,17alpha,23S)-17,23-Epoxy-3,28,29-trihydroxy-27-norlanost-8-en-24-one C29H46O5 PGCCXLDWXXFVMP-UHFFFAOYSA-N CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(O)C(CO)(CO)C2CC4)O1 InChI=1S/C29H46O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-24,30-31,33H,6-17H2,1-5H3 1-[5'-hydroxy-6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,?.011,1?]heptadecan]-1'(10')-en-5-yl]propan-1-one 474.67 73816066 BXGC0007037 Isocyclocalamin C27H34O9 BPAWUWIFAKISJD-UHFFFAOYSA-N COC(=O)CC1OC(C)(C)C2C(O)C(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,17-18,20-21,29H,7,9,11H2,1-6H3 methyl 2-[7-(furan-3-yl)-17-hydroxy-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,?.02,?.012,1?]octadecan-13-yl]acetate 502.55 13857942 BXGC0007038 (S)-Pterosin D C15H20O3 FITSCHPIOGIYJY-UHFFFAOYSA-N CC1=C(CCO)C(C)=C2C(=C1)C(O)C(C)(C)C2=O InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3 3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one 248.32 5320783 BXGC0007039 Matairesinoside C26H32O11 AAGCATAPYOEULE-UHFFFAOYSA-N COC1=CC(CC2C(CC3=CC(OC)=C(O)C=C3)COC2=O)=CC=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3 4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one 520.53 302580 BXGC0007040 Dimethylmatairesinol C22H26O6 SNAOLIMFHAAIER-UHFFFAOYSA-N COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC)C(OC)=C2)C=C1OC InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3 3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 386.44 1286 BXGC0007041 (22S)-Acetoxy-3alpha,15alpha-dihydroxylanosta-7,9(11),24-trien-26-oic acid C32H48O6 PXBRGMAJKPPNOG-GIJQJNRQSA-N CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(38-20(3)33)19(2)23-17-27(35)32(8)22-10-12-25-29(4,5)26(34)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+ (2E)-5-(acetyloxy)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid 528.72 14140083 BXGC0007042 2-Acetyl-5-methylfuran C7H8O2 KEFJLCGVTHRGAH-UHFFFAOYSA-N CC(=O)C1=CC=C(C)O1 InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3 1-(5-methylfuran-2-yl)ethan-1-one 124.14 14514 CHEMBL455506 BXGC0007043 Phloroglucinol C6H6O3 QCDYQQDYXPDABM-UHFFFAOYSA-N OC1=CC(O)=CC(O)=C1 InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H benzene-1,3,5-triol 126.11 359 13X 50249069 CHEMBL473159 BXGC0007044 Hydroxypropanedioic acid C3H4O5 ROBFUDYVXSDBQM-UHFFFAOYSA-N OC(C(O)=O)C(O)=O InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8) 2-hydroxypropanedioic acid 120.06 45 50038354 CHEMBL1794676 BXGC0007045 Theaspirone C13H20O2 AXQMCYYCOKLZPP-UHFFFAOYSA-N CC1CCC2(O1)C(C)=CC(=O)CC2(C)C InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3 2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one 208.3 5321925 BXGC0007046 Thiocyanic acid CHNS ZMZDMBWJUHKJPS-UHFFFAOYSA-N SC#N InChI=1S/CHNS/c2-1-3/h3H cyanosulfanide 59.09 781 CHEMBL84336 BXGC0007047 5-Isopropylbicyclo[3.1.0]hexan-2-one C9H14O MDDYCNAAAZKNAJ-UHFFFAOYSA-N CC(C)C12CC1C(=O)CC2 InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3 5-(propan-2-yl)bicyclo[3.1.0]hexan-2-one 138.21 92784 BXGC0007048 Methyl thiocyanate C2H3NS VYHVQEYOFIYNJP-UHFFFAOYSA-N CSC#N InChI=1S/C2H3NS/c1-4-2-3/h1H3 (methylsulfanyl)carbonitrile 73.12 11168 BXGC0007049 Aurantricholide B C17H10O6 QIZCPKIKTOBRLA-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C2OC3=C(C=C2OC1=O)C=C(O)C(O)=C3 InChI=1S/C17H10O6/c18-10-3-1-8(2-4-10)15-16-14(23-17(15)21)6-9-5-11(19)12(20)7-13(9)22-16/h1-7,18-20H 6,7-dihydroxy-3-(4-hydroxyphenyl)-2H-furo[3,2-b]chromen-2-one 310.26 11278310 BXGC0007050 (Z)-3-Octen-1-ol C8H16O YDXQPTHHAPCTPP-WAYWQWQTSA-N CCCC\C=C/CCO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5- (3Z)-oct-3-en-1-ol 128.21 5364519 BXGC0007051 Rotundine B C15H23NO IMDXDPUTIISQIM-UHFFFAOYSA-N CC(O)CCC1CC2=C(C=CN=C2C)C1(C)C InChI=1S/C15H23NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,10,12,17H,5-6,9H2,1-4H3 4-{1,5,5-trimethyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl}butan-2-ol 233.35 21603505 BXGC0007052 Olomoucine C15H18N6O GTVPOLSIJWJJNY-UHFFFAOYSA-N CN1C=NC2=C1N=C(NCCO)N=C2NCC1=CC=CC=C1 InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20) 2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol 298.34 4592 DB02116 OLO 5718 CHEMBL280074 BXGC0007053 14,16-Nonacosanedione C29H56O2 NQZGLLKWZNPQIZ-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC InChI=1S/C29H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(30)27-29(31)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3 nonacosane-14,16-dione 436.75 54125969 BXGC0007054 Squamolinone C35H62O7 MKIFKXKPNJUPLF-UHFFFAOYSA-N CCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H62O7/c1-3-4-5-6-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-8-7-9-11-14-17-28-25-27(24-26(2)36)35(39)40-28/h27-34,37-38H,3-25H2,1-2H3 5-(11-hydroxy-11-{5-[5-(1-hydroxynonyl)oxolan-2-yl]oxolan-2-yl}undecyl)-3-(2-oxopropyl)oxolan-2-one 594.86 85143077 BXGC0007055 8-Hydroxyhyperforin 8,1-hemiacetal C35H52O5 SUFKQAGGNFAGTD-UHFFFAOYSA-N CC(C)C(=O)C12C(=O)C3(CC=C(C)C)CC(CC=C(C)C)C1(C)CCC(OC2=C(CC=C(C)C)C3=O)C(C)(C)O InChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3 6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-en-1-yl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.0?,1?]tridec-3-ene-2,11-dione 552.78 85219562 BXGC0007056 Methyl hexanoate C7H14O2 NUKZAGXMHTUAFE-UHFFFAOYSA-N CCCCCC(=O)OC InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 methyl hexanoate 130.18 7824 BXGC0007057 Dihydroactinidiolide C11H16O2 IMKHDCBNRDRUEB-UHFFFAOYSA-N CC12CCCC(C)(C)C1=CC(=O)O2 InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3 4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one 180.24 27209 CHEMBL2271411 BXGC0007058 (Z)-2-Methyl-6-methylene-2,7-octadien-1-ol C10H16O IEVYLQISZQFFGA-JXMROGBWSA-N C\C(CO)=C/CCC(=C)C=C InChI=1S/C10H16O/c1-4-9(2)6-5-7-10(3)8-11/h4,7,11H,1-2,5-6,8H2,3H3/b10-7+ (2E)-2-methyl-6-methylideneocta-2,7-dien-1-ol 152.23 5319723 BXGC0007059 (S,E)-Filbertone C8H14O ARJWAURHQDJJAC-XQRVVYSFSA-N CCC(C)C(=O)\C=C/C InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4- (2Z)-5-methylhept-2-en-4-one 126.2 89357606 BXGC0007060 1-Phenyl-1,2-propanedione C9H8O2 BVQVLAIMHVDZEL-UHFFFAOYSA-N CC(=O)C(=O)C1=CC=CC=C1 InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 1-phenylpropane-1,2-dione 148.16 11363 22724 CHEMBL192258 BXGC0007061 Tetrahydro-2-methylthiophen-3-ol C5H10OS HAUQWGSXLBQNPN-UHFFFAOYSA-N CC1SCCC1O InChI=1S/C5H10OS/c1-4-5(6)2-3-7-4/h4-6H,2-3H2,1H3 2-methylthiolan-3-ol 118.2 19957309 BXGC0007062 Isomasticadienonic acid C30H46O3 KDCSSVADTHDYGI-KEBDBYFISA-N CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3 InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+ (2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}hept-2-enoic acid 454.68 15559978 BXGC0007063 Taraxinic acid glucosyl ester C21H28O9 SIOXYUXOHTZOOM-INAGUISBSA-N C\C1=C\C2OC(=O)C(=C)C2CC\C(=C/CC1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8-,12-5+ 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate 424.44 131751687 BXGC0007064 Myrtenal C10H14O KMRMUZKLFIEVAO-UHFFFAOYSA-N CC1(C)C2CC1C(C=O)=CC2 InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3 6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde 150.22 61130 BXGC0007065 3beta-3,24-Dihydroxy-9(11),12-oleanadien-30-oic acid C30H46O4 DHANXHHFIWKYCW-UHFFFAOYSA-N CC12CCC(C)(CC1C1=CC=C3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O InChI=1S/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7-8,20-21,23,31-32H,9-18H2,1-6H3,(H,33,34) 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14b-octadecahydropicene-2-carboxylic acid 470.68 131751688 BXGC0007066 Allium schoenoprasum Anthocyanin-flavonol 3''-acetate C59H61O36 HBUWQFVZPZYYDU-UHFFFAOYSA-O CC(=O)OC1C(O)C(COC(=O)CC(=O)OC2C(OC3=CC(O)=C4C(O)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C=C3)OC(C(O)C2O)C(O)=O)OC(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C1O InChI=1S/C59H60O36/c1-18(62)84-50-40(73)34(91-57(47(50)80)88-31-13-24-26(66)9-22(64)10-29(24)86-48(31)20-4-7-25(65)27(67)8-20)17-83-35(69)14-36(70)92-53-45(78)44(77)52(55(81)82)94-58(53)85-23-11-28(68)37-30(12-23)87-49(19-2-5-21(63)6-3-19)51(41(37)74)93-5 7-({3-[(3-{[4-(acetyloxy)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-6-carboxy-4,5-dihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl) 1346.09 BXGC0007067 7-Hydroxy-5-isopropyl-2-methoxy-3-methyl-1,4-naphthoquinone C15H16O4 GMQGRIMALOVAPW-UHFFFAOYSA-N COC1=C(C)C(=O)C2=C(C=C(O)C=C2C1=O)C(C)C InChI=1S/C15H16O4/c1-7(2)10-5-9(16)6-11-12(10)13(17)8(3)15(19-4)14(11)18/h5-7,16H,1-4H3 7-hydroxy-2-methoxy-3-methyl-5-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione 260.29 86205980 BXGC0007068 3'-Geranyl-2',3,4,4'-tetrahydroxychalcone C25H28O5 WWJVSOYKRSDSDN-PIRRJUBYSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C=CC(C(=O)\C=C\C2=CC(O)=C(O)C=C2)=C1O InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-10-19-22(27)14-11-20(25(19)30)21(26)12-8-18-9-13-23(28)24(29)15-18/h5,7-9,11-15,27-30H,4,6,10H2,1-3H3/b12-8+,17-7+ (2E)-3-(3,4-dihydroxyphenyl)-1-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}prop-2-en-1-one 408.49 11742190 CHEMBL258707 BXGC0007069 N2-gamma-L-Glutamyl-L-arginine C11H21N5O5 AKAHWGGIUSJNNM-UHFFFAOYSA-N NC(CCC(=O)NC(CCCNC(N)=N)C(O)=O)C(O)=O InChI=1S/C11H21N5O5/c12-6(9(18)19)3-4-8(17)16-7(10(20)21)2-1-5-15-11(13)14/h6-7H,1-5,12H2,(H,16,17)(H,18,19)(H,20,21)(H4,13,14,15) 2-amino-4-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]butanoic acid 303.32 BXGC0007070 24-Hydroxyglabrolide C30H44O5 NZAZEJAWWUVNNZ-UHFFFAOYSA-N CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(CO)C5CCC34C)C1C2 InChI=1S/C30H44O5/c1-25-14-18-17-13-19(32)23-27(3)9-8-21(33)28(4,16-31)20(27)7-10-30(23,6)29(17,5)12-11-26(18,2)22(15-25)35-24(25)34/h13,18,20-23,31,33H,7-12,14-16H2,1-6H3 11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,1?.0?,1?.0?,1?.0?,1?]tetracos-17-ene-16,22-dione 484.67 131751691 BXGC0007071 Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate C31H48O4 YAXQAGGRDUKRGH-UHFFFAOYSA-N COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1 InChI=1S/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3 methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate 484.71 131751692 BXGC0007072 Azukisapogenol C30H48O4 VVWRIMSHBALFKN-UHFFFAOYSA-N CC12CCC(C)(CC1C1=CCC3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34) 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 472.7 73744576 BXGC0007073 28-Hydroxyglycyrrhetic acid C30H46O5 CWCIIDUCIPKOCX-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(CO)CCC12C)C(O)=O InChI=1S/C30H46O5/c1-25(2)21-7-10-29(6)23(27(21,4)9-8-22(25)33)20(32)15-18-19-16-26(3,24(34)35)11-13-30(19,17-31)14-12-28(18,29)5/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35) 10-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 486.68 76064992 BXGC0007074 delta-Maslinic acid C30H48O4 HJMFZRRKMVZJCX-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)=C2C1)C(O)=O InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h20-23,31-32H,8-17H2,1-7H3,(H,33,34) 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylic acid 472.7 23132215 BXGC0007075 24-Hydroxyglycyrrhetic acid C30H46O5 GSEPOEIKWTXTHS-UHFFFAOYSA-N CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O InChI=1S/C30H46O5/c1-25-11-12-26(2,24(34)35)16-19(25)18-15-20(32)23-27(3)9-8-22(33)28(4,17-31)21(27)7-10-30(23,6)29(18,5)14-13-25/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35) 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 486.68 19814101 BXGC0007076 Avenestergenin A2 C37H52O7 JRDPVKHVHJVBRF-UHFFFAOYSA-N CC1(CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C1=CC=CC=C1)C=O InChI=1S/C37H52O7/c1-32(20-38)17-23-30-24(40)16-26-33(2)14-13-27(41)35(4,21-39)25(33)12-15-36(26,5)37(30,6)18-28(42)34(23,3)19-29(32)44-31(43)22-10-8-7-9-11-22/h7-11,20,23,25-30,39,41-42H,12-19,21H2,1-6H3 2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-docosahydropicen-3-yl benzoate 608.8 73816173 BXGC0007077 Oxyallobetulin C30H48O3 BVJDDPRBYGBPKD-UHFFFAOYSA-N CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC45C)C2C1OC3=O InChI=1S/C30H48O3/c1-25(2)14-16-30-17-15-28(6)18(22(30)23(25)33-24(30)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31H,8-17H2,1-7H3 10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,1?.0?,1?.0?,1?.0?,13]tetracosan-23-one 456.7 304256 BXGC0007078 Avenestergenin A1 C38H55NO7 DESUBBPDSFNHTF-UHFFFAOYSA-N CNC1=CC=CC=C1C(=O)OC1CC2(C)C(O)CC3(C)C(C2CC1(C)C=O)C(=O)CC1C2(C)CCC(O)C(C)(CO)C2CCC31C InChI=1S/C38H55NO7/c1-33(20-40)17-23-31-25(42)16-27-34(2)14-13-28(43)36(4,21-41)26(34)12-15-37(27,5)38(31,6)18-29(44)35(23,3)19-30(33)46-32(45)22-10-8-9-11-24(22)39-7/h8-11,20,23,26-31,39,41,43-44H,12-19,21H2,1-7H3 2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-docosahydropicen-3-yl 2-(methylamino)benzoate 637.85 73817651 BXGC0007079 Anhydrosophoradiol C30H48O DAYKSLOBCZJGHS-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)C=C1 InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,15-16,21-24,31H,10-14,17-19H2,1-8H3 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,14,14a,14b-octadecahydropicen-3-ol 424.7 131751693 BXGC0007080 Avenestergenin B2 C37H52O6 GQOZPIAGDDOAGV-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C1CCC1(C)C2CC(=O)C2C3CC(C)(C=O)C(CC3(C)C(O)CC12C)OC(=O)C1=CC=CC=C1 InChI=1S/C37H52O6/c1-32(2)25-13-16-36(6)26(34(25,4)15-14-27(32)40)17-24(39)30-23-18-33(3,21-38)29(43-31(42)22-11-9-8-10-12-22)20-35(23,5)28(41)19-37(30,36)7/h8-12,21,23,25-30,40-41H,13-20H2,1-7H3 2-formyl-5,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-docosahydropicen-3-yl benzoate 592.81 73816172 BXGC0007081 Methyl 3b-hydroxy-13(18)-oleanen-28-oate C33H52O4 VNBZCSKDIGCTNO-UHFFFAOYSA-N COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2 InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h24-26H,10-20H2,1-9H3 methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate 512.76 131751694 BXGC0007082 4-Isopropylbenzoic acid C10H12O2 CKMXAIVXVKGGFM-UHFFFAOYSA-N CC(C)C1=CC=C(C=C1)C(O)=O InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) 4-(propan-2-yl)benzoic acid 164.2 10820 4IA CHEMBL116158 BXGC0007083 Azukisaponin IV C48H76O20 SDSUINASRZZKPO-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H, 4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropi 973.11 13035680 BXGC0007084 Methyl 3-oxo-12-oleanen-28-oate C31H48O3 PPMUFCXCVKVCSV-UHFFFAOYSA-N COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2 InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3 methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 468.71 609116 BXGC0007085 Rotundine A C15H21NO RNURUJBYBMGADV-UHFFFAOYSA-N CC(=O)CCC1CC2=C(C)N=CC=C2C1(C)C InChI=1S/C15H21NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,12H,5-6,9H2,1-4H3 4-{1,5,5-trimethyl-5H,6H,7H-cyclopenta[c]pyridin-6-yl}butan-2-one 231.33 10728239 BXGC0007086 p-Menthan-2-one C10H18O GCRTVIUGJCJVDD-UHFFFAOYSA-N CC(C)C1CCC(C)C(=O)C1 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-9H,4-6H2,1-3H3 2-methyl-5-(propan-2-yl)cyclohexan-1-one 154.25 10362 BXGC0007087 1-Acetoxy-2-hydroxy-5,12,15-heneicosatrien-4-one C23H38O4 YLWJMUPPJKELEC-RSWURYEXSA-N CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)C[C@@H](O)COC(C)=O InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+/t23-/m1/s1 (2R,5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trien-1-yl acetate 378.55 10643393 BXGC0007088 Momodicaursenol C30H48O LGVXVLHBYPSFGC-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2=C1C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19,22-24,31H,10-18H2,1-8H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,14,14a,14b-octadecahydropicen-3-ol 424.7 131751695 BXGC0007089 Isomyristicin C11H12O3 DHUZAAUGHUHIDS-ONEGZZNKSA-N COC1=C2OCOC2=CC(\C=C\C)=C1 InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3+ 4-methoxy-6-[(1E)-prop-1-en-1-yl]-2H-1,3-benzodioxole 192.21 6436484 CHEMBL1642213 BXGC0007090 8-Methyl-3-hentriacontene C32H64 NEIFCRYWKMLIFK-VQHVLOKHSA-N CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC\C=C\CC InChI=1S/C32H64/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-32(3)30-28-26-9-7-5-2/h7,9,32H,4-6,8,10-31H2,1-3H3/b9-7+ (3E)-8-methylhentriacont-3-ene 448.85 15872109 BXGC0007091 2-Acetylpyridine C7H7NO AJKVQEKCUACUMD-UHFFFAOYSA-N CC(=O)C1=CC=CC=N1 InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3 1-(pyridin-2-yl)ethan-1-one 121.14 14286 50026891 CHEMBL11945 BXGC0007092 1-(3,5-Dihydroxyphenyl)-2-pentadecanone C21H34O3 GOWOYXJBRFHPCM-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(O)=C1 InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)14-18-15-20(23)17-21(24)16-18/h15-17,23-24H,2-14H2,1H3 1-(3,5-dihydroxyphenyl)pentadecan-2-one 334.49 10544731 BXGC0007093 Ginsenoside I C48H82O20 QCCQLRNQOAQMKU-UHFFFAOYSA-N CC(=C)C(CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C)OO InChI=1S/C48H82O20/c1-21(2)24(68-61)10-16-48(8,67-42-39(60)36(57)33(54)26(19-50)63-42)22-9-14-47(7)31(22)23(52)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(58)34(55)27(20-51)64-43)66-41-38(59)35(56)32(53)25(18-49)62-41/h22-43,49-61H,1,9-2 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-5-hydroperoxy-6-methylhept-6-en-2-yl]oxy}-6-(hydroxymethyl)oxane 979.15 131751696 BXGC0007094 1H-Indole-3-acetaldehyde C10H9NO WHOOUMGHGSPMGR-UHFFFAOYSA-N O=CCC1=CNC2=CC=CC=C12 InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 2-(1H-indol-3-yl)acetaldehyde 159.18 800 BXGC0007095 Crispanone C20H30O4 IVSKJBHOJBAMEK-PLZRYLHISA-N C\C=C(\C)C(=O)O[C@@H]1C=C(C)CC[C@]2(O)[C@@H](C(C)C)CC(=O)[C@]12C InChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7-/t15-,17-,19-,20+/m1/s1 (1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulen-4-yl (2Z)-2-methylbut-2-enoate 334.45 131751697 CHEMBL4126577 BXGC0007096 Daucol C15H26O2 VLIUMVVQGMLOJG-UHFFFAOYSA-N CC(C)C1CCC2(C)CC(O)C3(C)CCC12O3 InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3 5,8-dimethyl-2-(propan-2-yl)-11-oxatricyclo[6.2.1.01,?]undecan-7-ol 238.37 345471 BXGC0007097 (6b,7b,13R)-6,7-Diacetoxy-8,14-labdadiene-13-ol C24H38O5 JVKGUKYXQMTNOK-UHFFFAOYSA-N CC(=O)OC1C(OC(C)=O)C(C)=C(CCC(C)(O)C=C)C2(C)CCCC(C)(C)C12 InChI=1S/C24H38O5/c1-9-23(7,27)14-11-18-15(2)19(28-16(3)25)20(29-17(4)26)21-22(5,6)12-10-13-24(18,21)8/h9,19-21,27H,1,10-14H2,2-8H3 1-(acetyloxy)-4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate 406.56 18008143 BXGC0007098 2,5-Dimethylpyrazine C6H8N2 LCZUOKDVTBMCMX-UHFFFAOYSA-N CC1=CN=C(C)C=N1 InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3 2,5-dimethylpyrazine 108.14 31252 25R CHEMBL94709 BXGC0007099 Isoplumbagin C11H8O3 ZMOIGGHUSNHCAB-UHFFFAOYSA-N CC1=CC(=O)C2=C(C(O)=CC=C2)C1=O InChI=1S/C11H8O3/c1-6-5-9(13)7-3-2-4-8(12)10(7)11(6)14/h2-5,12H,1H3 8-hydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione 188.18 375105 CHEMBL1988478 BXGC0007100 Ganodermic acid P2 C34H50O7 KQKZINUOFUEGEI-VXLYETTFSA-N CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(37)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+ (2E)-5-(acetyloxy)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid 570.76 13916711 BXGC0007101 Norambreinolide C16H26O2 IMKJGXCIJJXALX-UHFFFAOYSA-N CC12CCC3C(C)(C)CCCC3(C)C1CC(=O)O2 InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3 3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan-2-one 250.38 61129 BXGC0007102 Ganoderic acid Mk C34H50O7 BCZACVDBVIYNMZ-VXLYETTFSA-N CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-28(37)34(9)24-11-13-27-31(5,6)29(41-22(4)36)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+ (2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid 570.76 13916707 BXGC0007103 (3beta,15alpha,22S,24E)-3,15,22-Trihydroxylanosta-7,9(11),24-trien-26-oic acid C30H46O5 VQYWTFJFAJFDIW-CAOOACKPSA-N CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H46O5/c1-17(26(34)35)8-10-22(31)18(2)21-16-25(33)30(7)20-9-11-23-27(3,4)24(32)13-14-28(23,5)19(20)12-15-29(21,30)6/h8-9,12,18,21-25,31-33H,10-11,13-16H2,1-7H3,(H,34,35)/b17-8+ (2E)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl}-5-hydroxy-2-methylhept-2-enoic acid 486.68 14140065 BXGC0007104 Fevicordin B 2-gentiobioside C43H64O18 VZFXZQQZJZPIGO-UHFFFAOYSA-N CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CCC4=C(C)C(O)=C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C=C4C3(C)C(=O)CC12C InChI=1S/C43H64O18/c1-18-20-9-10-26-40(5)14-22(46)36(43(8,56)27(47)11-12-39(3,4)61-19(2)45)41(40,6)15-28(48)42(26,7)21(20)13-23(29(18)49)58-38-35(55)33(53)31(51)25(60-38)17-57-37-34(54)32(52)30(50)24(16-44)59-37/h13,22,24-26,30-38,44,46,49-56H,9-12,14-17H 6-(5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate 868.96 131751699 BXGC0007105 Heliocide H1 C25H30O5 FMJIKKXSIVRJGO-UHFFFAOYSA-N CC(C)C1=C2C(=O)C3(C)CC=C(C)C(CC=C(C)C)C3C(=O)C2=C(C=O)C(O)=C1O InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3 2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde 410.5 25201307 BXGC0007106 Heliocide H4 C25H30O5 PHFQEHPMSYAMIH-UHFFFAOYSA-N CC(C)C1=C2C(=O)C3(C)C(CC=C(C)C)C(C)=CCC3C(=O)C2=C(C=O)C(O)=C1O InChI=1S/C25H30O5/c1-12(2)7-9-16-14(5)8-10-17-22(28)19-15(11-26)21(27)23(29)18(13(3)4)20(19)24(30)25(16,17)6/h7-8,11,13,16-17,27,29H,9-10H2,1-6H3 2,3-dihydroxy-6,10a-dimethyl-5-(3-methylbut-2-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde 410.5 25203493 BXGC0007107 Ganolucidic acid D C30H44O6 AUAXRALNWSHMRJ-GHRIWEEISA-N CC(CC(O)\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3 InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h13,16,18,20,22,24,31,34H,8-12,14-15H2,1-7H3,(H,35,36)/b17-13+ (2E)-4-hydroxy-6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid 500.67 131751700 BXGC0007108 Octadecyl trans-p-coumarate C27H44O3 SXXOKKBSVARFFB-BSYVCWPDSA-N CCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-30-27(29)23-20-25-18-21-26(28)22-19-25/h18-23,28H,2-17,24H2,1H3/b23-20+ octadecyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 416.64 12018904 BXGC0007109 4alpha,5alpha-Epoxy-11-eudesmen-3a-ol C15H24O2 AXKKANUAFIGTQI-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCC(O)C3(C)OC23C1 InChI=1S/C15H24O2/c1-10(2)11-5-7-13(3)8-6-12(16)14(4)15(13,9-11)17-14/h11-12,16H,1,5-9H2,2-4H3 1b,5b-dimethyl-4-(prop-1-en-2-yl)-octahydro-H-naphtho[1,8a-b]oxiren--ol 236.35 131751701 BXGC0007110 Ganolucidic acid A C30H44O6 XRXBNTYHQXKSAO-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3 InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36) 6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid 500.67 73657196 BXGC0007111 3-Methoxy-4,5-methylenedioxycinnamaldehyde C11H10O4 IQMBSQBMNIILBR-NSCUHMNNSA-N COC1=C2OCOC2=CC(\C=C\C=O)=C1 InChI=1S/C11H10O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-6H,7H2,1H3/b3-2+ (2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enal 206.19 5319472 BXGC0007112 Ganoderic acid C2 C30H46O7 RERVSJVGWKIGTJ-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C30H46O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21-23,32,34-35H,8-14H2,1-7H3,(H,36,37) 2-methyl-4-oxo-6-{5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}heptanoic acid 518.68 14109393 BXGC0007113 Kanokoside C C27H42O17 ZTHFWSGQXKJHJD-UHFFFAOYSA-N CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12 InChI=1S/C27H42O17/c1-9(2)3-13(30)43-24-15-14(22-23(44-22)27(15,37)8-29)10(5-38-24)6-39-25-21(36)19(34)17(32)12(42-25)7-40-26-20(35)18(33)16(31)11(4-28)41-26/h5,9,11-12,14-26,28-29,31-37H,3-4,6-8H2,1-2H3 5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.02,?]dec-9-en-7-yl 3-methylbutanoate 638.61 75144767 BXGC0007114 Epishyobunone C15H24O GWHRSRIPLDHJHR-UHFFFAOYSA-N CC(C)C1CCC(C)(C=C)C(C(C)=C)C1=O InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3 3-ethenyl-3-methyl-2-(prop-1-en-2-yl)-6-(propan-2-yl)cyclohexan-1-one 220.35 591309 BXGC0007115 Quercuslactone a C9H16O2 WNVCMFHPRIBNCW-UHFFFAOYSA-N CCCCC1OC(=O)CC1C InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3 5-butyl-4-methyloxolan-2-one 156.22 62900 BXGC0007116 6alpha-Carissanol C15H24O3 SFZZQUDRSYFRDA-UHFFFAOYSA-N CC1=C2C(O)C(CCC2(C)CCC1=O)C(C)(C)O InChI=1S/C15H24O3/c1-9-11(16)6-8-15(4)7-5-10(14(2,3)18)13(17)12(9)15/h10,13,17-18H,5-8H2,1-4H3 8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 252.35 131751702 BXGC0007117 Ganoderic acid I C30H44O8 ZWMMEKXOLCCKLA-UHFFFAOYSA-N CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O InChI=1S/C30H44O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-21,32,34,38H,8-14H2,1-7H3,(H,36,37) 6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-6-hydroxy-2-methyl-4-oxoheptanoic acid 532.67 73657195 BXGC0007118 Galanal A C20H30O3 UDKRLAJJSYRYRU-UHFFFAOYSA-N CC1(C)CCCC2(C)C1CCC1(C=O)C2CC=C(CC1O)C=O InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3 7-hydroxy-4,4,11b-trimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,7H,8H,11H,11aH,11bH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde 318.45 14330184 BXGC0007119 Hebevinoside I C44H72O13 PEVRNEDRRNBORS-UHFFFAOYSA-N COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3 (3,4,5-trihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetate 809.03 53462729 BXGC0007120 Ganoderic acid S C32H48O5 FRRMMEJOPQSLSE-DJKKODMXSA-N CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C32H48O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9-10,14,20,22,25-27,34H,11-13,15-18H2,1-8H3,(H,35,36)/b19-9+ (2E)-5-(acetyloxy)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid 512.72 13916698 BXGC0007121 Ganoderol B C30H48O2 AOXXVRDKZLRGTJ-AWQFTUOYSA-N CC(CC\C=C(/C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+ 14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-5-ol 440.7 13934285 BXGC0007122 Ganodermatriol C30H48O3 LIJZGBVDQCTWLG-UHFFFAOYSA-N CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25-26,31-33H,7-8,11-12,14-19H2,1-6H3 2-(4-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl}pentylidene)propane-1,3-diol 456.7 14395299 BXGC0007123 (5R,5'R,6S,8'R)-Luteochrome C40H56O2 HSOIPJLINDKQOV-VCAYJPBHSA-N C/C(/C=C/C=C(/C)\C=C/C12OC1(C)CCCC2(C)C)=C\C=C/C=C(\C)/C=C/C=C(/C)C1OC2(C)CCCC(C)(C)C2=C1 InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11-,19-13+,21-14+,28-23-,30-17+,31-18+,32-20-,33-22- 4,4,7a-trimethyl-2-[(2Z,4E,6E,8Z,10E,12E,14Z,16Z)-6,11,15-trimethyl-17-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran 568.87 131751703 BXGC0007124 Apiosylglucosyl 4-hydroxybenzoate C18H24O12 QDXPYWCJJZAQEN-UHFFFAOYSA-N OCC1(O)COC(OCC2OC(OC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C1O InChI=1S/C18H24O12/c19-6-18(26)7-28-17(14(18)24)27-5-10-11(21)12(22)13(23)16(29-10)30-15(25)8-1-3-9(20)4-2-8/h1-4,10-14,16-17,19-24,26H,5-7H2 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 4-hydroxybenzoate 432.38 85284146 BXGC0007125 Cucurbitaxanthin A C40H56O3 LMIFPRVTIOZTJN-NYORYHGYSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C\C=C(\C)/C=C/C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,22-21+,24-23+,29-15+,30-16-,31-19+,32-20- 1-[(1E,3Z,5E,7Z,9Z,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol 584.87 131751704 BXGC0007126 Cucurbitaxanthin B C40H56O4 WBXYNQBROQPCES-CIGGGVHVSA-N C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C\C=C(\C)/C=C/C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-36(7,8)27-34(43-39)28-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-35(5,6)25-33(41)26-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19-,32-20+ 1-[(1E,3Z,5E,7Z,9Z,11E,13E,15E,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol 600.87 131751705 BXGC0007127 Galactopinitol B C13H24O11 WFSVEMFCPALUBB-DVLBVPSGSA-N CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C13H24O11/c1-22-11-7(18)6(17)8(19)12(10(11)21)24-13-9(20)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3/t3-,4+,5+,6-,7+,8+,9-,10+,11-,12+,13+/m1/s1 (1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol 356.32 101926786 BXGC0007128 Fagopyritol B2 C18H32O16 MWNCPUNLDATDBW-AKBNUTDMSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11-,12+,13+,14-,15-,16-,17+,18-/m1/s1 (1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol 504.44 BXGC0007129 Fagopyritol B3 C24H42O21 XCUQINBMYSWRHJ-DLRKVQIZSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20-,21-,22+,23+,24-/m1/s1 (1S,2R,3R,4R,5S,6S)-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol 666.58 BXGC0007130 Lucidumol B C30H50O3 BLTRPNNWBNKAEH-UHFFFAOYSA-N CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23-25,31-33H,9,11-13,15-18H2,1-8H3 6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl}-2-methylheptane-2,3-diol 458.72 78189386 BXGC0007131 Ganoderic acid N C30H42O8 XXHBQOHASACCAP-UHFFFAOYSA-N CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(O)=O InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37) 6-hydroxy-6-{9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid 530.65 131751706 BXGC0007132 Ganoderiol A C30H50O4 VMEFPSOTFFVAQJ-UHFFFAOYSA-N CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H50O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23-25,31-34H,8,10-12,14-18H2,1-7H3 6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl}-2-methylheptane-1,2,3-triol 474.72 14395297 BXGC0007133 Ganoderiol B C30H46O4 SZCAPUAJXOKPIR-UHFFFAOYSA-N CC(CCC=C(CO)CO)C1CC(O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C InChI=1S/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3 12-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-5-one 470.68 78188408 BXGC0007134 Perilla ketone C10H14O2 LVHLZMUFIYAEQB-UHFFFAOYSA-N CC(C)CCC(=O)C1=COC=C1 InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3 1-(furan-3-yl)-4-methylpentan-1-one 166.22 68381 50276352 CHEMBL469753 BXGC0007135 Ganoderic acid Ma C34H52O7 JBMVFHJFFZPAJI-NDENLUEZSA-N CC(CC\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3OC(C)=O InChI=1S/C34H52O7/c1-19(11-10-12-20(2)30(38)39)24-17-27(37)34(9)29-23(13-16-33(24,34)8)32(7)15-14-28(41-22(4)36)31(5,6)26(32)18-25(29)40-21(3)35/h12,19,24-28,37H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12- (2Z)-6-[5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid 572.77 131751707 BXGC0007136 Ganoderic acid Mf C32H48O5 NXZJPJLQVAKBTH-RGVLZGJSSA-N CC(CC\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-26(34)32(8)23-12-13-25-29(4,5)27(37-21(3)33)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+ (2E)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid 512.72 14137634 BXGC0007137 Ganoderic acid Md C35H54O7 UBGHTOOEMRLEGM-JAIQZWGSSA-N COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O InChI=1S/C35H54O7/c1-20(31(38)39)11-12-26(41-22(3)36)21(2)24-13-18-35(9)30-25(14-17-34(24,35)8)33(7)16-15-29(42-23(4)37)32(5,6)28(33)19-27(30)40-10/h11,21,24,26-29H,12-19H2,1-10H3,(H,38,39)/b20-11- (2Z)-5-(acetyloxy)-6-[5-(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid 586.8 131751708 BXGC0007138 Ganoderic acid X C32H48O5 YCWGPALSXRBKTM-RGVLZGJSSA-N CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-27,34H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+ (2E)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid 512.72 14137626 BXGC0007139 Ganoderic acid Me C34H50O6 OTUZGGSAOMCYNC-CIAFOILYSA-N CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+ (2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid 554.76 13969079 BXGC0007140 Ganodermic acid Jb C30H46O4 VFCVARJMDQZNKD-VXLYETTFSA-N CC(CC\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-25,31-32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10+ (2E)-6-{5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid 470.68 14325145 BXGC0007141 (24E)-3alpha-Acetoxy-15alpha,22S-dihydroxylanosta-7,9(11),24-trien-26-oic acid C32H48O6 VMVPNJFQQSEVKB-GIJQJNRQSA-N CC(C(O)C\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(34)19(2)23-17-26(35)32(8)22-10-12-25-29(4,5)27(38-20(3)33)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+ (2E)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoic acid 528.72 14325164 BXGC0007142 3a,15a,22S-Triacetoxy-7a-hydroxylanosta-8,24E-dien-26-oic acid C36H54O9 CJPRYGHXZADIKU-YBFXNURJSA-N CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3O InChI=1S/C36H54O9/c1-19(32(41)42)11-12-27(43-21(3)37)20(2)25-17-30(45-23(5)39)36(10)31-24(13-16-35(25,36)9)34(8)15-14-29(44-22(4)38)33(6,7)28(34)18-26(31)40/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+ (2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid 630.81 13916716 BXGC0007143 Ganoderic acid Mi C33H52O6 DOGNEMJACWRRLK-NDENLUEZSA-N COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(O)CC(C(C)CC\C=C(\C)C(O)=O)C1(C)CC2)OC(C)=O InChI=1S/C33H52O6/c1-19(11-10-12-20(2)29(36)37)23-17-26(35)33(8)28-22(13-16-32(23,33)7)31(6)15-14-27(39-21(3)34)30(4,5)25(31)18-24(28)38-9/h12,19,23-27,35H,10-11,13-18H2,1-9H3,(H,36,37)/b20-12- (2Z)-6-[5-(acetyloxy)-12-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid 544.76 131751712 BXGC0007144 TR-Saponin A C52H78O20 VXQCKKNUNHNYPF-KBZHBASMSA-N COC(=O)C1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(OC(=O)C(\C)=C/C)C(OC(=O)C(\C)=C/C)C3(CO)C(O)C(O)C12C)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14, 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy 1023.16 56663921 BXGC0007145 TR-Saponin B C52H80O20 LRIKDQQTBDULPI-FMCGGJTJSA-N CCC(C)C(=O)OC1C(OC(=O)C(\C)=C/C)C(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C5CCC4(C)C3(C)C(O)C(O)C12CO)C(=O)OC InChI=1S/C52H80O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12,14, 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-9-[(2-methylbutanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trih 1025.18 131751713 BXGC0007146 TR-Saponin C C54H82O21 SPHKOEYMOPNIIA-CFRMEGHHSA-N CCC(C)C(=O)OC1C(OC(=O)C(\C)=C/C)C(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C5CCC4(C)C3(C)C(O)C(OC(C)=O)C12CO)C(=O)OC InChI=1S/C54H82O21/c1-13-24(3)44(65)74-41-42(75-45(66)25(4)14-2)54(23-55)28(21-49(41,6)7)27-15-16-30-50(8)19-18-32(52(10,48(67)68-12)31(50)17-20-51(30,9)53(27,11)39(62)40(54)70-26(5)56)71-47-36(61)37(35(60)38(73-47)43(63)64)72-46-34(59)33(58)29(57)22-69-4 6-{[8-(acetyloxy)-7-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-9-[(2-methylbutanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[( 1067.22 131751714 BXGC0007147 (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside] C48H80O20 SDJJKTYFMLJFRO-UHFFFAOYSA-N CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4C(=CCC5C6(C)CC(O)C(C(C)(O)C(O)CCC(C)(C)O)C6(C)CC(=O)C45C)C3(C)C)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42, 5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en 977.14 131751715 BXGC0007148 (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside] C42H70O16 RLSXWJUYUFUJLU-UHFFFAOYSA-N CC(C)(O)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C42H70O16/c1-37(2,53)14-13-25(45)42(8,54)34-21(44)15-39(5)24-11-9-19-20(41(24,7)26(46)16-40(34,39)6)10-12-27(38(19,3)4)58-36-33(52)31(50)29(48)23(57-36)18-55-35-32(51)30(49)28(47)22(17-43)56-35/h9,20-25,27-36,43-45,47-54H,10-18H2,1-8H3 13-hydroxy-1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-(2,3,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-17-one 831 131751716 BXGC0007149 (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside C38H62O12 MLRANCIIGOHULD-UHFFFAOYSA-N CC(=O)OC(C)(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3 5,6-dihydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-17-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)-2-methylheptan-2-yl acetate 710.89 131751717 BXGC0007150 (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-xyloside C53H90O23 OZEDEQJLFBHIEM-UHFFFAOYSA-N CC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3(O)CCC4(C)C3C(O)CC3C5(C)CCC(O)C(C)(C)C5C(CC43C)OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C53H90O23/c1-22(2)11-10-13-52(9,76-47-41(75-46-40(67)36(63)33(60)27(19-54)73-46)37(64)34(61)28(74-47)21-70-44-39(66)35(62)31(58)23(3)71-44)53(68)16-15-50(7)42(53)24(55)17-29-49(6)14-12-30(57)48(4,5)43(49)26(18-51(29,50)8)72-45-38(65)32(59)25(56)2 2-({3,4-dihydroxy-6-[(6-methyl-2-{5,14,16-trihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}hept-5-en-2-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methoxy)-6-methy 1095.27 131751718 BXGC0007151 (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-glucoside] 6-xyloside C47H80O19 CXXVAICRCFBOHJ-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1(O)CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OCC(O)C(O)C1O InChI=1S/C47H80O19/c1-21(2)10-9-12-46(8,66-41-36(33(57)31(55)26(19-49)64-41)65-40-35(59)32(56)30(54)25(18-48)63-40)47(60)15-14-44(6)37(47)22(50)16-27-43(5)13-11-28(52)42(3,4)38(43)24(17-45(27,44)7)62-39-34(58)29(53)23(51)20-61-39/h10,22-41,48-60H,9,11-20H 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[(6-methyl-2-{5,14,16-trihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 949.13 131751719 BXGC0007152 (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 6-glucoside C54H92O24 XKRVXEKRWHROIF-UHFFFAOYSA-N CC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3(O)CCC4(C)C3C(O)CC3C5(C)CCC(O)C(C)(C)C5C(CC43C)OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C54H92O24/c1-22(2)11-10-13-53(9,78-48-42(77-47-41(69)37(65)33(61)27(20-56)75-47)38(66)34(62)28(76-48)21-71-45-39(67)35(63)31(59)23(3)72-45)54(70)16-15-51(7)43(54)24(57)17-29-50(6)14-12-30(58)49(4,5)44(50)25(18-52(29,51)8)73-46-40(68)36(64)32(60)2 2-[(3,4-dihydroxy-6-{[6-methyl-2-(5,14,16-trihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)hept-5-en-2-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-y 1125.29 131751720 BXGC0007153 (3b,6a,12b,17a,20S)-Dammar-24-ene-3,6,12,17,20-pentol 20-[glucosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] 3-[glucosyl-(1->6)-glucoside] 6-xyloside C65H110O33 SKEFDZGMYDGFOO-UHFFFAOYSA-N CC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3(O)CCC4(C)C3C(O)CC3C5(C)CCC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5C(CC43C)OC3OCC(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C65H110O33/c1-24(2)11-10-13-64(9,98-59-51(97-58-50(85)43(78)38(73)30(20-67)93-58)45(80)40(75)32(95-59)23-88-54-47(82)41(76)35(70)25(3)90-54)65(86)16-15-62(7)52(65)26(68)17-33-61(6)14-12-34(60(4,5)53(61)28(18-63(33,62)8)91-55-46(81)36(71)27(69)21- 2-[(6-{[2-(14,16-dihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy} 1419.55 131751721 BXGC0007154 4beta-8-Daucen-4-ol C15H26O HTJLBKLQZZOCAC-UHFFFAOYSA-N CC(C)C1(O)CCC2(C)CC=C(C)CCC12 InChI=1S/C15H26O/c1-11(2)15(16)10-9-14(4)8-7-12(3)5-6-13(14)15/h7,11,13,16H,5-6,8-10H2,1-4H3 3a,6-dimethyl-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulen-1-ol 222.37 78409356 BXGC0007155 Oleuroside C25H32O13 WWKVQWHAWPZZDB-UHFFFAOYSA-N COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)OCCC1=CC(O)=C(O)C=C1 InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,13-14,18,20-22,24-28,30-32H,1,6-7,9-10H2,2H3 methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 540.51 14136851 BXGC0007156 Epoxyganoderiol C C30H48O3 DDRCMNMGPGTECR-UHFFFAOYSA-N CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H48O3/c1-19(8-11-25-30(7,18-31)33-25)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23-25,31-32H,8,10-12,14-18H2,1-7H3 14-{4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-5-ol 456.7 14015438 BXGC0007157 Ganoderic acid Mj C33H52O6 HOOKULHKMWTXDO-GRSHGNNSSA-N COC1CC2C(C)(C)C(O)CCC2(C)C2=C1C1(C)CCC(C(C)C(C\C=C(\C)C(O)=O)OC(C)=O)C1(C)CC2 InChI=1S/C33H52O6/c1-19(29(36)37)10-11-24(39-21(3)34)20(2)22-12-17-33(8)28-23(13-16-32(22,33)7)31(6)15-14-27(35)30(4,5)26(31)18-25(28)38-9/h10,20,22,24-27,35H,11-18H2,1-9H3,(H,36,37)/b19-10- (2Z)-5-(acetyloxy)-6-{5-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid 544.76 131751722 BXGC0007158 3beta-3-Hydroxy-18-lupen-21-one C30H48O2 FLGCQFQUEPUAMZ-UHFFFAOYSA-N CC(C)C1=C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1=O InChI=1S/C30H48O2/c1-18(2)24-20(31)17-27(5)15-16-29(7)19(25(24)27)9-10-22-28(6)13-12-23(32)26(3,4)21(28)11-14-30(22,29)8/h18-19,21-23,32H,9-17H2,1-8H3 17-hydroxy-1,2,5,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicos-8-en-7-one 440.7 77220501 BXGC0007159 Pithecelloside C56H88O20 YUSORMABKYDIFX-UVHMKAGCSA-N C\C(=C/CCC(C)(O)C=C)C(=O)OC1CC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2CC1(C)C)C(O)=O InChI=1S/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)2 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,1 1081.29 131751723 BXGC0007160 Blumealactone C C17H24O6 ZZIWIHVMLLHIPS-UHFFFAOYSA-N CC1CCCC2(C)OC2C(O)C2C(OC(=O)C2=C)C1OC(C)=O InChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3 2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,?]tetradecan-10-yl acetate 324.37 14021261 BXGC0007161 1-Deoxynojirimycin C6H13NO4 LXBIFEVIBLOUGU-UHFFFAOYSA-N OCC1NCC(O)C(O)C1O InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2 2-(hydroxymethyl)piperidine-3,4,5-triol 163.17 1374 113762 CHEMBL11510 BXGC0007162 N-Methyl-1-deoxynojirimycin C7H15NO4 AAKDPDFZMNYDLR-UHFFFAOYSA-N CN1CC(O)C(O)C(O)C1CO InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3 2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol 177.2 4381 50076963 CHEMBL418746 BXGC0007163 Daucene C15H24 MGMBZNCFUFRSSP-UHFFFAOYSA-N CC(C)C1=C2CCC(C)=CCC2(C)CC1 InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,11H,5-6,8-10H2,1-4H3 6,8a-dimethyl-3-(propan-2-yl)-1,2,4,5,8,8a-hexahydroazulene 204.35 177773 BXGC0007164 Notoginsenoside R2 C41H70O13 FNIRVWPHRMMRQI-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol 770.99 14189387 BXGC0007165 Notoginsenoside R1 C47H80O18 LLPWNQMSUYAGQI-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1 2-{[2-(8-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 933.13 4483635 BXGC0007166 6-Epi-beta-bisabolol C15H26O WTVHAMTYZJGJLJ-GJZGRUSLSA-N C[C@@H](CCC=C(C)C)[C@@]1(O)CCC(C)=CC1 InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14-,15-/m0/s1 (1R)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]cyclohex-3-en-1-ol 222.37 12300148 BXGC0007167 Linalool 3,7-oxide C10H18O2 BCTBAGTXFYWYMW-UHFFFAOYSA-N CC1(C)OC(C)(CCC1O)C=C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3 6-ethenyl-2,2,6-trimethyloxan-3-ol 170.25 26396 BXGC0007168 Pyranocyanin B C24H23O11 FQMKQDJWNWBOMF-UHFFFAOYSA-O CC1=CC2=C3C(OC(C4=CC(O)=C(O)C=C4)=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=CC3=[O+]1 InChI=1S/C24H22O11/c1-9-4-12-18-15(32-9)6-11(26)7-16(18)33-22(10-2-3-13(27)14(28)5-10)23(12)35-24-21(31)20(30)19(29)17(8-25)34-24/h2-7,17,19-21,24-25,29-31H,8H2,1H3,(H2-,26,27,28)/p+1 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 487.43 BXGC0007169 Licoagrochalcone D C21H22O5 FMKHMNBODOXQLQ-UXBLZVDNSA-N COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1CC(O2)C(C)(C)O InChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(26-19)11-7-14(20(16)25-3)6-10-17(23)13-4-8-15(22)9-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+ (2E)-1-(4-hydroxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-one 354.4 5318991 CHEMBL2437371 BXGC0007170 Licoagrodin C45H44O9 IUNNUKJWKPJUCQ-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(=C1)C12OC34C(OC5=C3C=CC(O)=C5CC=C(C)C)OC3=CC(O)=CC=C3C4C1C(=O)C1=CC(CC=C(C)C)=C(O)C=C1O2 InChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3 5,13,23-trihydroxy-27-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6,22-bis(3-methylbut-2-en-1-yl)-8,10,26,28-tetraoxaheptacyclo[15.11.0.01,?.02,?.011,1?.01?,2?.02?,2?]octacosa-2(7),3,5,11,13,15,20,22,24-nonaen-19-one 728.83 78200726 BXGC0007171 Licoagroaurone C20H18O5 GKIZWUHTCYQZHL-ZDLGFXPLSA-N CC(C)=CCC1=C(O)C=CC2=C1O\C(=C/C1=CC(O)=C(O)C=C1)C2=O InChI=1S/C20H18O5/c1-11(2)3-5-13-15(21)8-6-14-19(24)18(25-20(13)14)10-12-4-7-16(22)17(23)9-12/h3-4,6-10,21-23H,5H2,1-2H3/b18-10- (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one 338.35 12069327 50441634 CHEMBL2437369 BXGC0007172 Oxepahyperforin C35H52O5 IFUPNXPBDBNEAO-UHFFFAOYSA-N CC(C)C(=O)C12C(=O)C3(CC=C(C)C)OC1(O)C(CC=C(C)C)(CC(CC=C(C)C)C2(C)CCC=C(C)C)C3=O InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3 8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,?]decane-2,10-dione 552.78 73798956 BXGC0007173 Ethyl (2E,4E,7Z)-Decatrienoate C12H18O2 KRCQDQXKPOKJOE-APXPRGKNSA-N CCOC(=O)\C=C\C=C\C\C=C/CC InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h5-6,8-11H,3-4,7H2,1-2H3/b6-5-,9-8+,11-10+ ethyl (2E,4E,7Z)-deca-2,4,7-trienoate 194.27 71587096 BXGC0007174 Ethyl (2E,4Z,7Z)-Decatrienoate C12H18O2 KRCQDQXKPOKJOE-GCTHIBTKSA-N CCOC(=O)\C=C\C=C/C\C=C/CC InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h5-6,8-11H,3-4,7H2,1-2H3/b6-5-,9-8-,11-10+ ethyl (2E,4Z,7Z)-deca-2,4,7-trienoate 194.27 71587513 BXGC0007175 Ganoderenic acid A C30H42O7 OVUOUFPIPZJGME-GDNBJRDFSA-N CC(CC(=O)\C=C(\C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(O)=O InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,23,32,35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10- (5Z)-6-{9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid 514.65 131751730 BXGC0007176 Ganoderenic acid C C30H44O7 DIEUZIPSDUGWLD-GDNBJRDFSA-N CC(CC(=O)\C=C(\C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-23,32,34-35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10- (5Z)-2-methyl-4-oxo-6-{5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}hept-5-enoic acid 516.67 131751731 BXGC0007177 Panasinsanol B C15H26O ZEQZCZRDJPTCHI-MFLQWKMISA-N CC1(C)CC23[C@H]1CC[C@@]2(C)CCC[C@]3(C)O InChI=1S/C15H26O/c1-12(2)10-15-11(12)6-9-13(15,3)7-5-8-14(15,4)16/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15?/m0/s1 (4aR,8S,8bS)-2,2,4a,8-tetramethyl-decahydrocyclobuta[d]inden-8-ol 222.37 131751732 BXGC0007178 2-Ethylthiophene C6H8S JCCCMAAJYSNBPR-UHFFFAOYSA-N CCC1=CC=CS1 InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 2-ethylthiophene 112.19 13388 BXGC0007179 (24E)-3alpha-Acetoxy-15alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid C32H46O6 SUTMBPWDBAUJCG-MNDPQUGUSA-N CC(CC(=O)\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C32H46O6/c1-18(15-21(34)16-19(2)28(36)37)24-17-26(35)32(8)23-9-10-25-29(4,5)27(38-20(3)33)12-13-30(25,6)22(23)11-14-31(24,32)7/h9,11,16,18,24-27,35H,10,12-15,17H2,1-8H3,(H,36,37)/b19-16- (2Z)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid 526.7 131751733 BXGC0007180 (24E)-15alpha-Acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid C32H46O6 LFZXDPZHYHAKCQ-MNDPQUGUSA-N CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C32H46O6/c1-18(15-21(34)16-19(2)28(36)37)24-17-27(38-20(3)33)32(8)23-9-10-25-29(4,5)26(35)12-13-30(25,6)22(23)11-14-31(24,32)7/h9,11,16,18,24-27,35H,10,12-15,17H2,1-8H3,(H,36,37)/b19-16- (2Z)-6-[12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid 526.7 131751734 BXGC0007181 (24E)-3alpha,15alpha-Diacetoxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid C34H48O7 RUEBMBLFAJUSGD-JZJYNLBNSA-N CC(CC(=O)\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C34H48O7/c1-19(16-23(37)17-20(2)30(38)39)26-18-29(41-22(4)36)34(9)25-10-11-27-31(5,6)28(40-21(3)35)13-14-32(27,7)24(25)12-15-33(26,34)8/h10,12,17,19,26-29H,11,13-16,18H2,1-9H3,(H,38,39)/b20-17- (2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid 568.74 131751735 BXGC0007182 Asitrilobin D C37H68O7 IFULYTAZAAQCHW-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C(O)CC(O)CCCCCCC(O)CCCCCCCC1=CC(C)OC1=O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-12-19-24-33(40)35-25-26-36(44-35)34(41)28-32(39)23-18-14-13-17-22-31(38)21-16-11-9-10-15-20-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3 5-methyl-3-{8,15,17-trihydroxy-17-[5-(1-hydroxyundecyl)oxolan-2-yl]heptadecyl}-2,5-dihydrofuran-2-one 624.93 131751736 BXGC0007183 5-Octen-2-one C8H14O NBFKNCBRFJKDDR-PLNGDYQASA-N CC\C=C/CCC(C)=O InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- (5Z)-oct-5-en-2-one 126.2 5352779 BXGC0007184 Preisocalamendiol C15H24O QTFJNWQFKJITEE-SDQBBNPISA-N CC(C)C1CC\C(C)=C/CCC(=C)CC1=O InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6- (5Z)-5-methyl-9-methylidene-2-(propan-2-yl)cyclodec-5-en-1-one 220.35 12305704 BXGC0007185 Iron(III) diphosphate (Fe4(P2O7)3) Fe4O21P6 CADNYOZXMIKYPR-UHFFFAOYSA-B [Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12 tetrairon(3+) ion tri(phosphonatooxy)phosphonate 745.21 24877 DB09147 BXGC0007186 ent-16-Kaurene C20H32 ONVABDHFQKWOSV-UHFFFAOYSA-N CC1(C)CCCC2(C)C3CCC4CC3(CC4=C)CCC12 InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3 5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane 272.47 520687 BXGC0007187 Ginsenoside C C42H72O13 AGBCLJAHARWNLA-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(O)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3 2-[(2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 785.01 12912318 BXGC0007188 Cohibin C C37H68O4 HVFRQLAWDLEDRL-FLFQWRMESA-N CCCCCCCCCCCC\C=C/CCC(O)C(O)CCCCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21- 3-[(19Z)-15,16-dihydroxydotriacont-19-en-1-yl]-5-methyl-2,5-dihydrofuran-2-one 576.93 131751737 BXGC0007189 Cohibin D C37H68O4 JGXOAQHUFINOAQ-DARPEHSRSA-N CCCCCCCCCCCCCCC\C=C\CCC(O)C(O)CCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21+ 3-[(16E)-12,13-dihydroxydotriacont-16-en-1-yl]-5-methyl-2,5-dihydrofuran-2-one 576.93 131751738 BXGC0007190 Cartorimine C15H14O6 IJGLRFRYPAUECC-UHFFFAOYSA-N OCC12OC(C(C1C1=CC=C(O)C=C1)C(O)=O)C(=O)C=C2 InChI=1S/C15H14O6/c16-7-15-6-5-10(18)13(21-15)11(14(19)20)12(15)8-1-3-9(17)4-2-8/h1-6,11-13,16-17H,7H2,(H,19,20) 1-(hydroxymethyl)-7-(4-hydroxyphenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carboxylic acid 290.27 3461265 BXGC0007191 1-Tridecene-3,5,7,9,11-pentayne C13H6 KKBHBCOJHHCOCL-UHFFFAOYSA-N CC#CC#CC#CC#CC#CC=C InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3 tridec-1-en-3,5,7,9,11-pentayne 162.19 441552 BXGC0007192 Arnidenediol C30H50O2 IOPDFSGGBHSXSV-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CCC1=C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicene-3,8-diol 442.72 572801 BXGC0007193 Culinariside C45H87NO10 CBRDIWBNFRUVPT-CAPFRKAQSA-N CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCC\C=C\CCCCCCC InChI=1S/C45H87NO10/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h16,20,36-43,45,47-53H,3-15,17-19,21-35H2,1-2H3,(H,46,54)/b20-16+ N-[(11E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonadec-11-en-2-yl]-2-hydroxyicosanamide 802.17 131751739 BXGC0007194 Gingerenone A C21H24O5 FWDXZNKYDTXGOT-GQCTYLIASA-N COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+ (4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one 356.41 5281775 CHEMBL1086746 BXGC0007195 Isogingerenone B C22H26O6 GCCMDTDROAUVAS-FNORWQNLSA-N COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+ (4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one 386.44 5318568 BXGC0007196 Gingerenone B C22H26O6 BGYDJLLXKGVQBP-FNORWQNLSA-N COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C(OC)=C2)=CC=C1O InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)8-10-17(23)7-5-4-6-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+ (4E)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one 386.44 5317592 BXGC0007197 3beta-3-Hydroxy-11-oxolanosta-8,24-dien-26-al C30H46O3 CFBBUWFXWSYJHB-OCKHKDLRSA-N CC(CC\C=C(\C)C=O)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3 InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9- (2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal 454.68 131751740 BXGC0007198 Dehydrocurdione C15H22O2 ZYPUZCWWTYIGFV-WDZFZDKYSA-N CC1CC\C=C(C)/CC(=O)C(CC1=O)=C(C)C InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3/b11-6- (6Z)-6,10-dimethyl-3-(propan-2-ylidene)cyclodec-6-ene-1,4-dione 234.33 14191392 BXGC0007199 1,10-Epoxygermacrone C15H22O2 BRHJBHVGLHMQCU-WZUFQYTHSA-N CC(C)=C1C\C=C(C)/CCC2OC2(C)CC1=O InChI=1S/C15H22O2/c1-10(2)12-7-5-11(3)6-8-14-15(4,17-14)9-13(12)16/h5,14H,6-9H2,1-4H3/b11-5- (6Z)-1,7-dimethyl-4-(propan-2-ylidene)-11-oxabicyclo[8.1.0]undec-6-en-3-one 234.33 15139241 BXGC0007200 (R)-Dihydrocitronellol acetate C12H24O2 XFPXWDJICXBWRU-UHFFFAOYSA-N CC(C)CCCC(C)CCOC(C)=O InChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3 3,7-dimethyloctyl acetate 200.32 30249 BXGC0007201 1(10),11-Eremophiladiene-2,9-dione C15H20O2 CEDQTRQWBOXWOT-UHFFFAOYSA-N CC1CC(=O)C=C2C(=O)CC(CC12C)C(C)=C InChI=1S/C15H20O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11H,1,5-6,8H2,2-4H3 4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,7-dione 232.32 131751741 BXGC0007202 (4alpha,5alpha)-11-Eremophilene-2,9-dione C15H22O2 FFYAYKVAOOBUBP-UHFFFAOYSA-N CC1CC(=O)CC2C(=O)CC(CC12C)C(C)=C InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-11,13H,1,5-8H2,2-4H3 4a,5-dimethyl-3-(prop-1-en-2-yl)-decahydronaphthalene-1,7-dione 234.33 131751742 BXGC0007203 Lepalone C10H12O2 XUCQQLCBOJJVRF-UHFFFAOYSA-N CC(=C)C(=O)CCC1=COC=C1 InChI=1S/C10H12O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7H,1,3-4H2,2H3 5-(furan-3-yl)-2-methylpent-1-en-3-one 164.2 535169 BXGC0007204 3,3',4',5,6,8-Hexamethoxyflavone C21H22O8 FONKMEBARQKMEH-UHFFFAOYSA-N COC1=CC(OC)=C2OC(=C(OC)C(=O)C2=C1OC)C1=CC(OC)=C(OC)C=C1 InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-19(27-5)14(25-3)10-15(26-4)20(16)29-18/h7-10H,1-6H3 2-(3,4-dimethoxyphenyl)-3,5,6,8-tetramethoxy-4H-chromen-4-one 402.39 129848680 BXGC0007205 Dihydrocitronellol C10H22O PRNCMAKCNVRZFX-UHFFFAOYSA-N CC(C)CCCC(C)CCO InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3 3,7-dimethyloctan-1-ol 158.28 7792 CHEMBL3181881 BXGC0007206 (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol C11H20O LFYXNXGVLGKVCJ-UHFFFAOYSA-N CC1(C)C2CCC1(C)C(C)(O)C2 InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3 1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol 168.28 16913 BXGC0007207 Pyranodelphinin B C24H23O12 GDTLCJKHXQSPKO-UHFFFAOYSA-O CC1=CC2=C3C(OC(C4=CC(O)=C(O)C(O)=C4)=C2OC2OC(CO)C(O)C(O)C2O)=CC(O)=CC3=[O+]1 InChI=1S/C24H22O12/c1-8-2-11-17-14(33-8)5-10(26)6-15(17)34-22(9-3-12(27)18(29)13(28)4-9)23(11)36-24-21(32)20(31)19(30)16(7-25)35-24/h2-6,16,19-21,24-25,30-32H,7H2,1H3,(H3-,26,27,28,29)/p+1 11-hydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-(3,4,5-trihydroxyphenyl)-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 503.43 BXGC0007208 Pyranocyanin A C30H33O15 GRVWOSCJMHVOJT-UHFFFAOYSA-O CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C30H32O15/c1-10-5-14-20-17(41-10)7-13(31)8-18(20)43-27(12-3-4-15(32)16(33)6-12)28(14)45-30-26(39)24(37)22(35)19(44-30)9-40-29-25(38)23(36)21(34)11(2)42-29/h3-8,11,19,21-26,29-30,34-39H,9H2,1-2H3,(H2-,31,32,33)/p+1 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 633.57 BXGC0007209 Pyranodelphinin A C30H33O16 WHYNSYVOUJQHTR-UHFFFAOYSA-O CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC5=[O+]C(C)=CC3=C45)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C30H32O16/c1-9-3-13-19-16(42-9)6-12(31)7-17(19)44-27(11-4-14(32)21(35)15(33)5-11)28(13)46-30-26(40)24(38)22(36)18(45-30)8-41-29-25(39)23(37)20(34)10(2)43-29/h3-7,10,18,20,22-26,29-30,34,36-40H,8H2,1-2H3,(H3-,31,32,33,35)/p+1 11-hydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-7-(3,4,5-trihydroxyphenyl)-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 649.57 BXGC0007210 4-Butyl-gamma-butyrolactone C8H14O2 IPBFYZQJXZJBFQ-UHFFFAOYSA-N CCCCC1CCC(=O)O1 InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3 5-butyloxolan-2-one 142.2 7704 CHEMBL3559967 BXGC0007211 Momordicoside I C36H58O8 KJEYALWPYVKAPR-RIYZIHGNSA-N CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C InChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+ 2-({8-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-2-en-16-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 618.84 131751744 BXGC0007212 (2E,8Z)-Decadiene-4,6-diyn-1-yl 3-methylbutanoate C15H18O2 FPIBENZMUTVCEK-JWPKELMXSA-N C\C=C/C#CC#C\C=C\COC(=O)CC(C)C InChI=1S/C15H18O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,10-11,14H,12-13H2,1-3H3/b5-4-,11-10+ (2E,8Z)-deca-2,8-dien-4,6-diyn-1-yl 3-methylbutanoate 230.3 5352701 BXGC0007213 Lupeyl acetate C32H52O2 ODSSDTBFHAYYMD-UHFFFAOYSA-N CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3 1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-yl acetate 468.75 323074 BXGC0007214 (R)-Naringenin 8-C-(2''-rhamnosylglucoside) C27H32O14 LCTOQECBRZFOCD-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2C2=C(O)C=C(O)C3=C2OC(CC3=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H32O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-6,9,15-16,19-23,25-31,33-37H,7-8H2,1H3 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 580.53 131751745 BXGC0007215 Glicoisoflavanone C22H24O6 CENDIAJZASJQBF-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(OC)=C(C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)=C1 InChI=1S/C22H24O6/c1-12(2)5-7-15-18(26-3)11-17(25)21(22(15)27-4)20-10-16(24)14-8-6-13(23)9-19(14)28-20/h5-6,8-9,11,20,23,25H,7,10H2,1-4H3 7-hydroxy-2-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one 384.42 131751746 BXGC0007216 Licoagrochalcone C C21H22O5 RDYZHQQZLIBKBP-WEVVVXLNSA-N COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1CC=C(C)C InChI=1S/C21H22O5/c1-13(2)4-8-16-18(23)10-6-14(21(16)26-3)5-9-17(22)15-7-11-19(24)20(25)12-15/h4-7,9-12,23-25H,8H2,1-3H3/b9-5+ (2E)-1-(3,4-dihydroxyphenyl)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one 354.4 5318990 50441632 CHEMBL2437370 BXGC0007217 Assamsaponin B C61H92O28 XXBBBGNRVPIJLB-GATIEOLUSA-N C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C)OC(C)=O InChI=1S/C61H92O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(7 6-{[8,9-bis(acetyloxy)-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-y 1273.37 131751747 BXGC0007218 Assamsaponin C C59H90O27 RPFAABJEBARVGF-YSURURNPSA-N C\C=C(/C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)2 6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl 1231.33 131751748 BXGC0007219 Assamsaponin D C59H92O27 HICOALDSJLSGOF-VROXFSQNSA-N C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2CC1(C)C InChI=1S/C59H92O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)2 6-{[9-(acetyloxy)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2- 1233.35 131751749 BXGC0007220 Assamsaponin A C57H88O25 MHYNEDICVBVDKF-OPVMPGTRSA-N C\C=C(\C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-4 4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-{[4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-h 1173.29 131751750 BXGC0007221 Canarigenin 3-[glucosyl-(1->4)-6-deoxy-alloside] C35H52O13 DVTQQKKQADHWDM-UHFFFAOYSA-N CC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5(O)C4CCC3=C2)C2=CC(=O)OC2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3 4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-14-yl}-2,5-dihydrofuran-2-one 680.78 131751751 BXGC0007222 Isomasticadienonalic acid C30H44O4 CTZUXTNMDDRMNB-UFWORHAWSA-N C\C(=C/CCC(C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(O)=O InChI=1S/C30H44O4/c1-19(26(33)34)8-7-9-20(18-31)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h8,18,20-21,24H,7,9-17H2,1-6H3,(H,33,34)/b19-8+ (2E)-2-methyl-7-oxo-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}hept-2-enoic acid 468.67 131751752 BXGC0007223 Cinchonain Id 7-glucoside C30H30O14 VQTJQDXXZTXQEJ-UHFFFAOYSA-N OCC1OC(OC2=C3C(CC(=O)OC3=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C30H30O14/c31-10-22-25(38)26(39)27(40)30(43-22)42-21-9-20-14(7-19(36)28(41-20)12-2-4-16(33)18(35)6-12)29-24(21)13(8-23(37)44-29)11-1-3-15(32)17(34)5-11/h1-6,9,13,19,22,25-28,30-36,38-40H,7-8,10H2 6,12-bis(3,4-dihydroxyphenyl)-13-hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1,7,9-trien-4-one 614.55 85220096 BXGC0007224 Asitrilobin C C37H68O7 BCBLVYJIKUTOHM-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CC(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-14-17-20-23-33(40)35-24-25-36(44-35)34(41)28-32(39)22-19-16-13-11-10-12-15-18-21-31(38)27-30-26-29(2)43-37(30)42/h26,29,31-36,38-41H,3-25,27-28H2,1-2H3 5-methyl-3-{2,13,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl}-2,5-dihydrofuran-2-one 624.93 131751753 BXGC0007225 (2a,3b,5a,6a,22R,25R)-Furostane-22-methoxy-2,3,6,26-tetrol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside C57H96O30 VJFMEKSHTFKNOP-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C InChI=1S/C57H96O30/c1-20(18-77-50-44(73)40(69)37(66)31(14-58)80-50)6-9-57(76-5)21(2)35-30(87-57)11-24-22-10-26(62)25-12-29(27(63)13-56(25,4)23(22)7-8-55(24,35)3)79-52-46(75)42(71)47(34(17-61)83-52)84-54-49(86-53-45(74)41(70)38(67)32(15-59)81-53)48(39(68)3 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15,19-dihydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8. 1261.35 131751754 BXGC0007226 Promucosine C20H21NO5 RRWYPLCSLKEVAO-UHFFFAOYSA-N COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC31C=CC(=O)C=C1 InChI=1S/C20H21NO5/c1-24-15-10-12-6-9-21(19(23)26-3)14-11-20(7-4-13(22)5-8-20)17(16(12)14)18(15)25-2/h4-5,7-8,10,14H,6,9,11H2,1-3H3 methyl 10',11'-dimethoxy-4-oxo-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0?,12]dodecane]-1'(12'),2,5,8',10'-pentaene-5'-carboxylate 355.38 23244604 BXGC0007227 3',4',5'-Trimethoxytricetin 7-[rhamnosyl-(1->6)-glucoside] C30H36O16 QVXXLWMUTXHCGR-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1 InChI=1S/C30H36O16/c1-11-22(33)24(35)26(37)29(43-11)42-10-20-23(34)25(36)27(38)30(46-20)44-13-7-14(31)21-15(32)9-16(45-17(21)8-13)12-5-18(39-2)28(41-4)19(6-12)40-3/h5-9,11,20,22-27,29-31,33-38H,10H2,1-4H3 5-hydroxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one 652.6 76401292 BXGC0007228 alpha,beta-Dihydroxanthohumol C21H24O5 SVTCZHIDEDUTBH-UHFFFAOYSA-N COC1=C(C(=O)CCC2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1 InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)propan-1-one 356.41 10450920 76566 CHEMBL510279 BXGC0007229 Oenanthoside A C16H20O8 WSBIGXWOOLUSSX-UHFFFAOYSA-N OCC1OC(OC2=CC(CC=C)=CC3=C2OCO3)C(O)C(O)C1O InChI=1S/C16H20O8/c1-2-3-8-4-9-15(22-7-21-9)10(5-8)23-16-14(20)13(19)12(18)11(6-17)24-16/h2,4-5,11-14,16-20H,1,3,6-7H2 2-(hydroxymethyl)-6-{[6-(prop-2-en-1-yl)-2H-1,3-benzodioxol-4-yl]oxy}oxane-3,4,5-triol 340.33 131751755 BXGC0007230 Pimentol C23H26O12 LFQREKVEOMIWQF-UHFFFAOYSA-N COC1=C(O)C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC(CC=C)=C1 InChI=1S/C23H26O12/c1-3-4-10-5-14(32-2)18(27)15(6-10)34-23-21(30)20(29)19(28)16(35-23)9-33-22(31)11-7-12(24)17(26)13(25)8-11/h3,5-8,16,19-21,23-30H,1,4,9H2,2H3 {3,4,5-trihydroxy-6-[2-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate 494.45 85067005 BXGC0007231 (E,E)-1,6-bis(4-methoxyphenyl)-1,5-hexadiene C20H22O2 FWOYMKXDIXNXIC-KQQUZDAGSA-N COC1=CC=C(\C=C\CC\C=C\C2=CC=C(OC)C=C2)C=C1 InChI=1S/C20H22O2/c1-21-19-13-9-17(10-14-19)7-5-3-4-6-8-18-11-15-20(22-2)16-12-18/h5-16H,3-4H2,1-2H3/b7-5+,8-6+ 1-methoxy-4-[(1E,5E)-6-(4-methoxyphenyl)hexa-1,5-dien-1-yl]benzene 294.39 11140953 BXGC0007232 Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside] C28H32O14 DFVHSVJRAHZUGZ-UHFFFAOYSA-N CC(=O)OC1(CO)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C1O InChI=1S/C28H32O14/c1-13(31)42-28(11-30)12-37-27(25(28)36)41-24-23(35)22(34)21(10-29)40-26(24)38-16-5-2-14(3-6-16)19-9-18(33)17-7-4-15(32)8-20(17)39-19/h2-8,19,21-27,29-30,32,34-36H,9-12H2,1H3 5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-3-(hydroxymethyl)oxolan-3-yl acetate 592.55 74819334 BXGC0007233 2''-Methoxy-(R)-oleuropein C26H34O14 YZPLQRBBARLPFK-YIXHJXPBSA-N COC(COC(=O)CC1\C(=C/C)C(OC2OC(CO)C(O)C(O)C2O)OC=C1C(=O)OC)C1=CC(O)=C(O)C=C1 InChI=1S/C26H34O14/c1-4-13-14(8-20(30)37-11-19(35-2)12-5-6-16(28)17(29)7-12)15(24(34)36-3)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h4-7,10,14,18-19,21-23,25-29,31-33H,8-9,11H2,1-3H3/b13-4+ methyl (3E)-4-{2-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 570.54 BXGC0007234 2''-Methoxy-(S)-oleuropein C26H34O14 YZPLQRBBARLPFK-RUICJLPMSA-N [H][C@]1(CC(=O)OC[C@@H](OC)C2=CC(O)=C(O)C=C2)\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C26H34O14/c1-4-13-14(8-20(30)37-11-19(35-2)12-5-6-16(28)17(29)7-12)15(24(34)36-3)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h4-7,10,14,18-19,21-23,25-29,31-33H,8-9,11H2,1-3H3/b13-4+/t14-,18+,19+,21+,22-,23+,25-,26-/m0/s1 methyl (3Z)-4-{2-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 570.54 10840796 BXGC0007235 Methyl rosmarinate C19H18O8 XHALVRQBZGZHFE-DAXSKMNVSA-N COC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4- 3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate 374.34 131751757 BXGC0007236 Licoagroside A C23H24O12 RQLOWOYMKFVTBB-UHFFFAOYSA-N COC1=C(O)C=C(C(OC2OC(CO)C(O)C(O)C2O)=C1)C1=COC2=CC(O)=C(OC)C=C2C1=O InChI=1S/C23H24O12/c1-31-16-4-10-14(5-13(16)26)33-8-11(19(10)27)9-3-12(25)17(32-2)6-15(9)34-23-22(30)21(29)20(28)18(7-24)35-23/h3-6,8,18,20-26,28-30H,7H2,1-2H3 7-hydroxy-3-(5-hydroxy-4-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxy-4H-chromen-4-one 492.43 131751758 BXGC0007237 1beta,2alpha,3beta,19alpha-Tetrahydroxy-12-ursen-28-oic acid 28-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranosyl] ester C42H68O16 CYBPVTXJHMEVKW-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C3(C)CCC3C(C)(C)C(O)C(O)C(O)C43C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H68O16/c1-18-10-13-42(36(53)58-35-30(27(48)25(46)21(17-44)56-35)57-34-28(49)26(47)24(45)20(16-43)55-34)15-14-38(4)19(31(42)41(18,7)54)8-9-23-39(38,5)12-11-22-37(2,3)32(51)29(50)33(52)40(22,23)6/h8,18,20-35,43-52,54H,9-17H2,1-7H3 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 1,10,11,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 828.98 131751759 BXGC0007238 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-b-D-glucopyranoside C42H47O22 ABHFLYVGOLPRKB-UHFFFAOYSA-O OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C42H46O22/c43-14-26-30(49)33(52)36(55)40(61-26)59-24-12-21(47)11-23-22(24)13-25(38(58-23)18-4-8-20(46)9-5-18)60-42-39(64-41-37(56)34(53)31(50)27(15-44)62-41)35(54)32(51)28(63-42)16-57-29(48)10-3-17-1-6-19(45)7-2-17/h1-13,26-28,30-37,39-44,49-56H, 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 903.81 131751760 BXGC0007239 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside C43H49O23 IBQMSPNJNBDIEA-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,5 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 933.84 131751761 BXGC0007240 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)]-b-D-glucopyranoside](E-) 5-O-(6-O-malonyl-b-D-glucopyranoside) C45H49O25 MEMCAMOQDXSLTL-UHFFFAOYSA-O OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C45H48O25/c46-15-27-33(54)36(57)40(61)44(67-27)70-42-38(59)35(56)29(16-62-31(52)10-3-18-1-6-20(47)7-2-18)69-45(42)66-26-13-23-24(64-41(26)19-4-8-21(48)9-5-19)11-22(49)12-25(23)65-43-39(60)37(58)34(55)28(68-43)17-63-32(53)14-30(50)51/h1-13,27-29,3 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1?f?-chromen-1-yli 989.86 131751762 BXGC0007241 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-(6-O-malonyl-b-D-glucopyranoside) C46H51O26 XGPCPGROCKPKCA-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC4=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O InChI=1S/C46H50O26/c1-63-26-10-18(2-8-23(26)50)3-9-32(53)64-16-30-36(57)39(60)43(72-45-41(62)37(58)34(55)28(15-47)69-45)46(71-30)68-27-13-22-24(66-42(27)19-4-6-20(48)7-5-19)11-21(49)12-25(22)67-44-40(61)38(59)35(56)29(70-44)17-65-33(54)14-31(51)52/h2-13,2 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1?f?-chr 1019.88 131751763 BXGC0007242 YGM 5A C50H53O26 DYZALFMOLIKHGK-UHFFFAOYSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)C(O)C1OC1OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2 InChI=1S/C50H52O26/c1-67-31-13-22(6-10-27(31)55)45-32(16-25-29(70-45)14-24(53)15-30(25)71-48-43(64)40(61)37(58)33(17-51)73-48)72-50-46(42(63)39(60)34(75-50)18-68-36(57)11-3-20-2-9-26(54)28(56)12-20)76-49-44(65)41(62)38(59)35(74-49)19-69-47(66)21-4-7-23(52 3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl}oxy)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?- 1069.94 131751764 BXGC0007243 YGM 4B C52H55O27 JKWOUUZKKXXXBN-UHFFFAOYSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)C(O)C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2 InChI=1S/C52H54O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-2 3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxym 1111.98 131751765 BXGC0007244 YGM 6 C53H57O27 TYNMGCKPAANSRA-UHFFFAOYSA-O COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(OC)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(O)=C(O)C=C4)C(O)C3O)C(O)C(O)C2O)=C1 InChI=1S/C53H56O27/c1-70-33-14-23(4-9-28(33)57)6-12-40(61)72-20-37-42(63)45(66)48(69)52(78-37)80-50-46(67)43(64)38(21-73-39(60)11-5-22-3-8-27(56)30(59)13-22)79-53(50)76-35-18-26-31(74-49(35)24-7-10-29(58)34(15-24)71-2)16-25(55)17-32(26)75-51-47(68)44(65)4 3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hy 1126 131751766 BXGC0007245 Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside C42H47O23 YIQGOIVRQGYHKC-UHFFFAOYSA-O OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-5 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 919.81 131751767 BXGC0007246 YGM 1A C49H51O26 GLMCQQPCNPVXHL-UHFFFAOYSA-O OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4OC4OC(COC(O)=C5C=CC(=O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C49H50O26/c50-16-32-36(58)39(61)42(64)47(72-32)70-30-14-23(52)13-29-24(30)15-31(44(69-29)21-5-9-26(54)28(56)12-21)71-49-45(41(63)38(60)33(74-49)17-67-35(57)10-2-19-1-8-25(53)27(55)11-19)75-48-43(65)40(62)37(59)34(73-48)18-68-46(66)20-3-6-22(51)7- 2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-{[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]methyl}oxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymet 1055.91 131751768 BXGC0007247 YGM 1B C51H53O27 QROHSXUMSFREKB-UHFFFAOYSA-O OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C51H52O27/c52-17-34-39(62)42(65)45(68)49(75-34)73-32-15-23(53)14-31-24(32)16-33(47(72-31)22-5-8-27(56)30(59)13-22)74-51-48(44(67)41(64)36(77-51)19-71-38(61)10-4-21-2-7-26(55)29(58)12-21)78-50-46(69)43(66)40(63)35(76-50)18-70-37(60)9-3-20-1-6-25(5 2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl) 1097.95 131751769 BXGC0007248 YGM 3 C52H55O27 CSWCMIODPBATKN-UHFFFAOYSA-O COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(O)=C(O)C=C4)C(O)C3O)C(O)C(O)C2O)=C1 InChI=1S/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(6 2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxym 1111.98 131751770 BXGC0007249 Myricetin 3-(6''-acetylgalactoside) C23H22O14 SVRJGKAZQHHOSZ-UHFFFAOYSA-N CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C23H22O14/c1-7(24)34-6-14-17(30)19(32)20(33)23(36-14)37-22-18(31)15-10(26)4-9(25)5-13(15)35-21(22)8-2-11(27)16(29)12(28)3-8/h2-5,14,17,19-20,23,25-30,32-33H,6H2,1H3 (6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate 522.41 131751771 BXGC0007250 6''-Acetylapiin C28H30O15 IJUKPRHUCJJFTO-UHFFFAOYSA-N CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3 (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate 606.53 85174581 BXGC0007251 6,8-Di-O-methylaverufin C22H20O7 UOWSTUZKQCORDT-UHFFFAOYSA-N COC1=CC2=C(C(=O)C3=C(C=C4OC5(C)CCCC(O5)C4=C3O)C2=O)C(OC)=C1 InChI=1S/C22H20O7/c1-22-6-4-5-13(28-22)18-15(29-22)9-12-17(21(18)25)20(24)16-11(19(12)23)7-10(26-2)8-14(16)27-3/h7-9,13,25H,4-6H2,1-3H3 3-hydroxy-7,9-dimethoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,1?.0?,13.0?,11]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione 396.39 14078639 BXGC0007252 Kaempferol 3-(6-acetylgalactoside) C23H22O12 AKENCGNASJPQNR-UHFFFAOYSA-N CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3 (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate 490.41 74978029 BXGC0007253 Glicophenone C20H22O6 JYRFVDHHGPHQBG-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H22O6/c1-11(2)4-6-14-18(24)10-19(25)15(20(14)26-3)9-17(23)13-7-5-12(21)8-16(13)22/h4-5,7-8,10,21-22,24-25H,6,9H2,1-3H3 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4-dihydroxyphenyl)ethan-1-one 358.39 10021298 BXGC0007254 Melilotussaponin O2 C47H72O19 SQDFOCSKXIUZKC-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CC(=O)C5(C)CCC43C)C(O)=O)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C47H72O19/c1-20-28(51)30(53)33(56)38(62-20)65-35-29(52)23(49)18-61-39(35)66-36-32(55)31(54)34(37(57)58)64-40(36)63-27-11-12-44(4)24(45(27,5)19-48)10-13-47(7)25(44)9-8-21-22-16-42(2,41(59)60)17-26(50)43(22,3)14-15-46(21,47)6/h8,20,22-25,27-36,38-4 6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic 941.06 131751772 BXGC0007255 N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol C40H81NO5 XJDLBNONNWFVMN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46) 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)docosanamide 656.07 25201875 BXGC0007256 N-(2R-Hydroxytricosanoyl)-2S-amino-1,3S,4R-octadecanetriol C41H83NO5 LXCDJSOYWPJYDC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC InChI=1S/C41H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(45)41(47)42-37(36-43)40(46)38(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-40,43-46H,3-36H2,1-2H3,(H,42,47) 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)tricosanamide 670.1 25200791 BXGC0007257 N-(2R-Hydroxypentacosanoyl)-2S-amino-1,3S,4R-octadecanetriol C43H87NO5 YADUGDLSXPPFIP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC InChI=1S/C43H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)43(49)44-39(38-45)42(48)40(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49) 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)pentacosanamide 698.15 25203454 BXGC0007258 N-(2R-Hydroxyhexacosanoyl)-2S-amino-1,3S,4R-octadecanetriol C44H89NO5 XNLFLZXNXQVPII-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50) 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)hexacosanamide 712.18 294514 BXGC0007259 Avocadyne C17H32O3 OHLQBKZXSJYBMK-UHFFFAOYSA-N OCC(O)CC(O)CCCCCCCCCCCC#C InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h1,16-20H,3-15H2 heptadec-16-yne-1,2,4-triol 284.43 3015189 CHEMBL443127 BXGC0007260 Simmondsin 2'-ferulate C26H33NO12 GWXJMPVVJCHQIB-USFPABIYSA-N COC1CC(OC2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)\C(=C\C#N)C(O)C1OC InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5+,14-8- 2-{[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 551.54 131751773 BXGC0007261 Tridecyl phloretate C22H36O3 LMHWNJAOHBYRNG-UHFFFAOYSA-N CCCCCCCCCCCCCOC(=O)CCC1=CC=C(O)C=C1 InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-25-22(24)18-15-20-13-16-21(23)17-14-20/h13-14,16-17,23H,2-12,15,18-19H2,1H3 tridecyl 3-(4-hydroxyphenyl)propanoate 348.52 131751775 BXGC0007262 2',3,4',5-Tetrahydroxy-4-prenylstilbene C19H20O4 FEHGVKWVMWWVQZ-SNAWJCMRSA-N CC(C)=CCC1=C(O)C=C(\C=C\C2=C(O)C=C(O)C=C2)C=C1O InChI=1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3/b5-4+ 5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol 312.36 5281724 BXGC0007263 Isolicopyranocoumarin C21H20O7 JHGBGRLHQJNGPN-UHFFFAOYSA-N COC1=C2C=C(C(=O)OC2=CC2=C1CC(O)C(C)(C)O2)C1=C(O)C=C(O)C=C1 InChI=1S/C21H20O7/c1-21(2)18(24)8-14-17(28-21)9-16-13(19(14)26-3)7-12(20(25)27-16)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-24H,8H2,1-3H3 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one 384.38 10810040 BXGC0007264 N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide C34H65NO3 GMWIWVUTMCBDSP-RTXSCNSFSA-N CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C/CC\C=C/CCCCCCCCC InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19-,29-27- N-[(4Z,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 535.88 131751776 BXGC0007265 Tuberoside A (Allium tuberosum) C45H74O18 TUOFCGLGPSOPQN-UHFFFAOYSA-N CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H74O18/c1-18(17-57-41-38(55)36(53)33(50)29(15-46)61-41)6-9-26-19(2)31-28(59-26)13-24-22-8-7-21-12-27(25(48)14-45(21,5)23(22)10-11-44(24,31)4)60-43-40(37(54)34(51)30(16-47)62-43)63-42-39(56)35(52)32(49)20(3)58-42/h18,20-25,27-43,46-56H,6-17H2,1 2-[(4,5-dihydroxy-2-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-6-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 903.06 131751777 BXGC0007266 Tuberoside B (Allium tuberosum) C51H84O22 ZGGKEHAJPIMSQR-UHFFFAOYSA-N CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H84O22/c1-19(18-65-46-40(61)39(60)36(57)31(16-52)70-46)7-10-28-20(2)33-30(68-28)14-26-24-9-8-23-13-29(27(54)15-51(23,6)25(24)11-12-50(26,33)5)69-49-45(73-48-42(63)38(59)35(56)22(4)67-48)43(64)44(32(17-53)71-49)72-47-41(62)37(58)34(55)21(3)66-4 2-[(4-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6 1049.2 131751778 BXGC0007267 Tuberoside C (Allium tuberosum) C51H84O23 IACOUOXSBMSIBH-UHFFFAOYSA-N CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H84O23/c1-19(18-66-46-41(63)39(61)35(57)30(15-52)70-46)6-9-27-20(2)33-29(68-27)13-25-23-8-7-22-12-28(26(55)14-51(22,5)24(23)10-11-50(25,33)4)69-49-45(74-47-42(64)38(60)34(56)21(3)67-47)44(37(59)32(17-54)72-49)73-48-43(65)40(62)36(58)31(16-53)7 2-[(3-hydroxy-6-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-6-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6 1065.2 73203907 BXGC0007268 5-Hydroxyferulic acid C10H10O5 YFXWTVLDSKSYLW-NSCUHMNNSA-N COC1=CC(\C=C\C(O)=O)=CC(O)=C1O InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+ (2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid 210.18 446834 CHEMBL4205174 BXGC0007269 (3b,5a,6b,22a,25R)-Furostane-22-methoxy-3,6,26-triol 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 26-glucoside C57H96O29 WXRWBINXCITVLG-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C57H96O29/c1-21(19-76-50-44(72)40(68)37(65)31(15-58)79-50)6-11-57(75-5)22(2)35-30(86-57)14-26-24-13-28(62)27-12-23(7-9-55(27,3)25(24)8-10-56(26,35)4)78-52-46(74)42(70)47(34(18-61)82-52)83-54-49(85-53-45(73)41(69)38(66)32(16-59)80-53)48(39(67)33(1 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02, 1245.35 14464376 BXGC0007270 6-Caffeoylsucrose C21H28O14 UZUDNVXQOKQTDO-DUXPYHPUSA-N OCC1OC(CO)(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C21H28O14/c22-6-12-16(28)19(31)21(8-23,34-12)35-20-18(30)17(29)15(27)13(33-20)7-32-14(26)4-2-9-1-3-10(24)11(25)5-9/h1-5,12-13,15-20,22-25,27-31H,6-8H2/b4-2+ (6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 504.44 131751779 BXGC0007271 (1beta,2alpha,3alpha)-1,2,3,24-Tetrahydroxy-12-oleanen-28-oic acid C30H48O6 YOGUTEYZFFDORB-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-28(27,5)10-9-19-26(3,16-31)22(33)21(32)23(34)29(19,20)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36) 10,11,12-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 504.7 131751780 BXGC0007272 (25S)-Spirostane-3b,5b,6a-triol 3-[4''-rhamnosylglucoside] C39H64O14 GBRQGKIXYHHYOW-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5(O)CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H64O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-32(46)30(44)33(25(15-40)51-35)52-34-31(45)29(43)28(42)19(3)49-34/h17-35,40-47H,6-16H2,1-5H3 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-18',19'-dioloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 756.92 85254531 BXGC0007273 Linalool 3,6-oxide primeveroside C21H36O11 CXCRZTANOZWBHN-UHFFFAOYSA-N CC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC(C)(O1)C=C InChI=1S/C21H36O11/c1-5-21(4)7-6-12(31-21)20(2,3)32-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3 2-{[2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 464.5 53463466 BXGC0007274 25-Epiruizgenin 3-[4''-rhamnosylglucoside] C39H64O13 XZCHKGLKFIFPOH-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H64O13/c1-17-6-11-39(47-16-17)18(2)28-26(52-39)14-23-21-13-25(41)24-12-20(7-9-37(24,4)22(21)8-10-38(23,28)5)49-36-33(46)31(44)34(27(15-40)50-36)51-35-32(45)30(43)29(42)19(3)48-35/h17-36,40-46H,6-16H2,1-5H3 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-19'-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 740.92 75056631 BXGC0007275 beta-Chacotriosyllilagen C45H72O17 KDRHBRBDBYKMFS-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C45H72O17/c1-18-9-12-45(55-17-18)19(2)30-28(62-45)14-25-23-8-7-22-13-27(26(47)15-44(22,6)24(23)10-11-43(25,30)5)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h7,18-21,23-42,46-54H,8-17H2,1- 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-15'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 885.04 131751781 BXGC0007276 (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[glucosyl-(1->2)-arabinoside] 28-[rhamnosyl-(1->4)-glucosyl-(1->4)-glucosyl] ester C59H96O27 ISIYNDLTTHPMEA-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5O)OC3CO)OC2CO)C(O)C(O)C1O InChI=1S/C59H96O27/c1-23-34(65)37(68)41(72)48(78-23)83-45-28(20-61)80-50(43(74)39(45)70)84-46-29(21-62)81-51(44(75)40(46)71)86-53(76)59-16-15-54(2,3)17-25(59)24-9-10-31-56(6)13-12-33(55(4,5)30(56)11-14-57(31,7)58(24,8)18-32(59)64)82-52-47(35(66)26(63)22-7 5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptam 1237.38 131751782 BXGC0007277 Notoginsenoside K C48H82O18 RRDUCLRMPBYJEE-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)36(56)33(53)26(20-50)63-43)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)37(57)34(54)27(64-42)21-61-41-38(58)35(55)32(52)25(19-49)62-41/h10,23-43,49-60H,9,11-21H 2-{[2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 947.15 73017986 BXGC0007278 Protopanaxadiol 3-glucoside 20-[arabinosyl-(1->2)-glucoside] C47H80O17 IFSJMEMWKHAUOE-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-41-38(58)35(55)33(53)26(19-48)60-41/h10,23-42,48-58H,9,11-21H2,1-8H 2-{[14-(2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methylhept-5-en-2-yl)-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 917.13 85263166 BXGC0007279 Vitisifuran B C56H40O12 RKYGXSRYQYKCPA-HNQUOIGGSA-N OC1=CC=C(C=C1)C1OC2=C(C1C1=CC(O)=CC(O)=C1)C(\C=C\C1=CC3=C(OC(=C3C3=C4C(C(OC4=CC(O)=C3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)C=C1)=CC(O)=C2 InChI=1S/C56H40O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,5 5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 904.91 131751783 BXGC0007280 Araloside S1 C61H100O23 FCQPCHWHTSQJMC-UHFFFAOYSA-N CCCCCCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C1O InChI=1S/C61H100O23/c1-9-10-11-12-13-14-25-76-50(74)48-45(72)47(81-54-49(42(69)40(67)34(28-63)79-54)83-51-43(70)38(65)32(64)29-77-51)46(73)53(82-48)80-37-18-19-58(6)35(57(37,4)5)17-20-60(8)36(58)16-15-30-31-26-56(2,3)21-23-61(31,24-22-59(30,60)7)55(75)84- octyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy 1201.43 131751784 BXGC0007281 Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] C49H74O22 MTLIDTCASADKNT-UHFFFAOYSA-N CC1OC(OC2C(CO)OC(OCC3OC(OC4=C(O)C(C)=C5CCC6C7(C)CC(O)C(C(C)(O)C(=O)CCC(C)(C)OC(C)=O)C7(C)CC(=O)C6(C)C5=C4)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C49H74O22/c1-19-22-10-11-28-46(6)15-24(52)41(49(9,64)29(53)12-13-45(4,5)71-21(3)51)47(46,7)16-30(54)48(28,8)23(22)14-25(31(19)55)67-44-38(62)35(59)33(57)27(69-44)18-65-42-39(63)36(60)40(26(17-50)68-42)70-43-37(61)34(58)32(56)20(2)66-43/h14,20,24, 6-(4-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,13-dihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6-trien-14-yl)-6-hydroxy-2-me 1015.1 131751785 BXGC0007282 Isoxanthohumol B C21H22O6 JMHUVLCRYBTWKZ-RMKNXTFCSA-N COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+ (2E)-1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 370.4 25244459 BXGC0007283 Panaquinquecol 6 C19H26O4 GWHBQXMCXHWXBO-UHFFFAOYSA-N CCCCCCCC1OC1C(OC(C)=O)C#CC#CC(O)C=C InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3 1-(3-heptyloxiran-2-yl)-6-hydroxyoct-7-en-2,4-diyn-1-yl acetate 318.41 57489663 BXGC0007284 Licoagrochalcone B C21H20O4 BOJUBZPEDAAMPG-UXBLZVDNSA-N COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC2=C1C=CC(C)(C)O2 InChI=1S/C21H20O4/c1-21(2)13-12-17-19(25-21)11-7-15(20(17)24-3)6-10-18(23)14-4-8-16(22)9-5-14/h4-13,22H,1-3H3/b10-6+ (2E)-1-(4-hydroxyphenyl)-3-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one 336.38 5318989 BXGC0007285 Sambucus nigra Degraded cyanogenic glycosides C16H19NO8 BQIOAYLGMWMRRP-MPXNVAGNSA-N COC(=O)C(CO)OC(O[C@H](C#N)C1=CC=CC=C1)C(O)C(=O)OC InChI=1S/C16H19NO8/c1-22-14(20)12(9-18)25-16(13(19)15(21)23-2)24-11(8-17)10-6-4-3-5-7-10/h3-7,11-13,16,18-19H,9H2,1-2H3/t11-,12?,13?,16?/m1/s1 methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate 353.32 131751786 BXGC0007286 Antheraxanthin B C40H56O3 OFNSUWBAQRCHAV-SPHDKFQHSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15-,30-16+,31-19+,32-20- 6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 584.87 131751870 BXGC0007287 Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin C45H36O18 SSOWHRNCDFFKAK-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)C(O)=C4)C1=CC(O)=C(O)C=C1)C=C2O InChI=1S/C45H36O18/c46-18-10-27(54)33-30(11-18)60-42(16-2-5-21(48)25(52)8-16)40(58)37(33)34-28(55)14-31-35(39(34)57)38-36-32(63-45(62-31,44(38)59)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)41(61-43(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-4 5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 864.76 14015928 BXGC0007288 (5alpha,24(28)Z)-Stigmast-24(28)-en-3-one C29H48O ARTLJRSXUMKHFS-YXSASFKJSA-N C\C=C(\CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22,24-27H,8-18H2,1-6H3/b21-7- 2,15-dimethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-one 412.69 5378819 BXGC0007289 Schidigeragenin B C27H40O4 NTVAFGGHUHTGEK-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C23C)OC11CCC(=C)CO1 InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h16-22,24,28H,1,5-14H2,2-4H3 16'-hydroxy-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-10'-one 428.6 85162567 BXGC0007290 Schidigerasaponin B1 C44H68O18 CIJLYOWWFYEYAN-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(=C)CO1 InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-1 16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-10'-one 885 85212236 BXGC0007291 Annoglabasin F C22H34O5 XLXLWRGGUYSHOH-UHFFFAOYSA-N COC(=O)C1(CC23CC1CCC2C1(C)CCCC(C)(O)C1CC3)OC(C)=O InChI=1S/C22H34O5/c1-14(23)27-22(18(24)26-4)13-21-11-8-16-19(2,9-5-10-20(16,3)25)17(21)7-6-15(22)12-21/h15-17,25H,5-13H2,1-4H3 methyl 14-(acetyloxy)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-14-carboxylate 378.5 85267262 BXGC0007292 Tsugarioside B C37H60O7 SBGVGAGMQOZWRL-UHFFFAOYSA-N CC(C)=CCCC(COC1OCC(O)C(O)C1O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3 InChI=1S/C37H60O7/c1-22(2)10-9-11-24(20-42-33-32(41)31(40)28(39)21-43-33)25-14-18-37(8)27-12-13-29-34(4,5)30(44-23(3)38)16-17-35(29,6)26(27)15-19-36(25,37)7/h10,24-25,28-33,39-41H,9,11-21H2,1-8H3 2,6,6,11,15-pentamethyl-14-{6-methyl-1-[(3,4,5-trihydroxyoxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-yl acetate 616.87 85202365 BXGC0007293 Tsugaric acid C C32H50O5 IPHISYDAYNYHSC-UHFFFAOYSA-N CC(=C)C(O)CCC(C1CCC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(O)=O InChI=1S/C32H50O5/c1-19(2)25(34)11-9-21(28(35)36)22-13-17-32(8)24-10-12-26-29(4,5)27(37-20(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h21-22,25-27,34H,1,9-18H2,2-8H3,(H,35,36) 2-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-5-hydroxy-6-methylhept-6-enoic acid 514.74 73798969 BXGC0007294 Trametenolic acid B C30H48O3 NBSBUIQBEPROBM-GIICLEHTSA-N [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(O)=O InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1 (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid 456.7 12309443 CHEMBL387689 BXGC0007295 Schleicherastatin 3 C29H50O3 UYEMZAOCHUCHMG-UHFFFAOYSA-N COC1C=C2CC(O)CCC2(C)C2CCC3(C)C(CCC3C12)C(C)C(O)CC(C)C(C)C InChI=1S/C29H50O3/c1-17(2)18(3)14-25(31)19(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32-7/h16-19,21-27,30-31H,8-15H2,1-7H3 14-(3-hydroxy-5,6-dimethylheptan-2-yl)-9-methoxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 446.71 73105772 BXGC0007296 Schleicherastatin 6 C28H46O3 PKESXWKAOMUZDM-UHFFFAOYSA-N CC(C)C(C)CC(O)C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O InChI=1S/C28H46O3/c1-16(2)17(3)13-24(30)18(4)21-7-8-22-26-23(10-12-28(21,22)6)27(5)11-9-20(29)14-19(27)15-25(26)31/h15-18,20-24,26,29-30H,7-14H2,1-6H3 5-hydroxy-14-(3-hydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-9-one 430.66 75048831 BXGC0007297 Oxindole-3-acetic acid C10H9NO3 ILGMGHZPXRDCCS-UHFFFAOYSA-N OC(=O)CC1C(O)=NC2=C1C=CC=C2 InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) 2-(2-hydroxy-3H-indol-3-yl)acetic acid 191.18 3080590 CHEMBL443641 BXGC0007298 3,5-Didecanoylpyridine C25H41NO2 TWSXMOSHPGZBJE-UHFFFAOYSA-N CCCCCCCCCC(=O)C1=CC(=CN=C1)C(=O)CCCCCCCCC InChI=1S/C25H41NO2/c1-3-5-7-9-11-13-15-17-24(27)22-19-23(21-26-20-22)25(28)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3 1-(5-decanoylpyridin-3-yl)decan-1-one 387.6 85697557 BXGC0007299 5-Decanoyl-2-nonylpyridine C24H41NO XPASABMPOWTXIB-UHFFFAOYSA-N CCCCCCCCCC(=O)C1=CN=C(CCCCCCCCC)C=C1 InChI=1S/C24H41NO/c1-3-5-7-9-11-13-15-17-23-20-19-22(21-25-23)24(26)18-16-14-12-10-8-6-4-2/h19-21H,3-18H2,1-2H3 1-(6-nonylpyridin-3-yl)decan-1-one 359.59 85697559 BXGC0007300 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-decanone] C34H61NO2 WBCPDCHBBWAFSO-UHFFFAOYSA-N CCCCCCCCCC1C(=CNC=C1C(=O)CCCCCCCCC)C(=O)CCCCCCCCC InChI=1S/C34H61NO2/c1-4-7-10-13-16-19-22-25-30-31(33(36)26-23-20-17-14-11-8-5-2)28-35-29-32(30)34(37)27-24-21-18-15-12-9-6-3/h28-30,35H,4-27H2,1-3H3 1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)decan-1-one 515.85 129711227 BXGC0007301 1-[1,4-Dihydro-4-nonyl-5-(1-oxodecyl)-3-pyridinyl]-1-dodecanone C36H65NO2 YBWDZBFATGBRLG-UHFFFAOYSA-N CCCCCCCCCCCC(=O)C1=CNC=C(C1CCCCCCCCC)C(=O)CCCCCCCCC InChI=1S/C36H65NO2/c1-4-7-10-13-16-17-20-23-26-29-36(39)34-31-37-30-33(32(34)27-24-21-18-14-11-8-5-2)35(38)28-25-22-19-15-12-9-6-3/h30-32,37H,4-29H2,1-3H3 1-(5-decanoyl-4-nonyl-1,4-dihydropyridin-3-yl)dodecan-1-one 543.91 131751787 BXGC0007302 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-dodecanone] C38H69NO2 CWQUIDDWEBMILK-UHFFFAOYSA-N CCCCCCCCCCCC(=O)C1=CNC=C(C1CCCCCCCCC)C(=O)CCCCCCCCCCC InChI=1S/C38H69NO2/c1-4-7-10-13-16-18-21-24-27-30-37(40)35-32-39-33-36(34(35)29-26-23-20-15-12-9-6-3)38(41)31-28-25-22-19-17-14-11-8-5-2/h32-34,39H,4-31H2,1-3H3 1-(5-dodecanoyl-4-nonyl-1,4-dihydropyridin-3-yl)dodecan-1-one 571.96 101420523 BXGC0007303 Vomifoliol 9-[xylosyl-(1->6)-glucoside] C24H38O12 ZHAMWJWQXSZIAQ-AATRIKPKSA-N CC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C24H38O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-7,12,14-22,26-32H,8-10H2,1-4H3/b6-5+ 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one 518.55 14466051 BXGC0007304 Asitrocinone C35H64O7 FUIXSBBJEDTCNV-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3 5-{8,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one 596.88 73088235 BXGC0007305 Ginsenoyne M C32H46O2 UZINSQVBXBQDEQ-PNHLSOANSA-N CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C3\CC(C)(C)C3CCC2(C)O1 InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,28-30H,6-9,12,15-19,21-23H2,1-5H3/b27-24- (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0?,?]pentadeca-7,13-diene 462.71 101084302 BXGC0007306 Ginsenoyne N C32H46O2 VJQQQMJLGGRJCG-VHXPQNKSSA-N CCCCCCCC1OC1CC#CC#CC1=CCC2CC\C(C)=C/C3C(CCC2(C)O1)C3(C)C InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)23-28-27(31(28,3)4)21-22-32(25,5)34-26/h20,23,25,27-30H,6-9,12,15-19,21-22H2,1-5H3/b24-23- (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.0?,?]pentadeca-7,13-diene 462.71 101084303 BXGC0007307 Ginsenoyne L C32H46O2 YYGGQNGAVIATMP-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#CC1=CCC2CCC(=C)C3CC(C)(C)C3CCC2(C)O1 InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,27-30H,2,6-9,12,15-19,21-23H2,1,3-5H3 14-[5-(3-heptyloxiran-2-yl)penta-1,3-diyn-1-yl]-1,5,5-trimethyl-8-methylidene-15-oxatricyclo[9.4.0.0?,?]pentadec-13-ene 462.71 72798624 BXGC0007308 Licofuranone C20H20O6 WLDXQYSLYHUZTM-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=CC(O)=C1C1OC2=C(C=CC(O)=C2)C1=O InChI=1S/C20H20O6/c1-10(2)4-6-12-14(22)9-15(23)17(19(12)25-3)20-18(24)13-7-5-11(21)8-16(13)26-20/h4-5,7-9,20-23H,6H2,1-3H3 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one 356.37 15060135 BXGC0007309 Glycyrrhizaisoflavone C C21H20O6 IEJGJZLXEWWZHI-UHFFFAOYSA-N COC1=C(C(O)=CC2=C1CCC(C)(C)O2)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C21H20O6/c1-21(2)7-6-13-17(27-21)9-15(23)18(20(13)25-3)14-10-26-16-8-11(22)4-5-12(16)19(14)24/h4-5,8-10,22-23H,6-7H2,1-3H3 7-hydroxy-3-(7-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4H-chromen-4-one 368.38 10595178 BXGC0007310 Glycyrrhizaflavonol A C20H18O7 UFWHTSBKDGUFOX-UHFFFAOYSA-N CC1(C)OC2=C(CC1O)C=C(C=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C20H18O7/c1-20(2)15(23)6-10-5-9(3-4-13(10)27-20)19-18(25)17(24)16-12(22)7-11(21)8-14(16)26-19/h3-5,7-8,15,21-23,25H,6H2,1-2H3 3,5,7-trihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-4H-chromen-4-one 370.35 5317765 BXGC0007311 Capsicum annuum Fluorescent chlorophyll catabolite C35H40N4O7 ULSSSZOYSMVFIJ-YCNYHXFESA-N CCC1=C(CC2=C(C)C3=C(N2)\C(C(C(=O)OC)C3=O)=C2/N=C(CC3NC(=O)C(C=C)=C3C)C(C)C2CCC(O)=O)NC(C=O)=C1C InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29- 3-{5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[(6Z)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic aci 628.71 15330925 BXGC0007312 Chlorosesamone C15H13ClO4 CRNOJRLIVCGQAY-UHFFFAOYSA-N CC(C)=CCC1=C(Cl)C(=O)C2=C(O)C=CC(O)=C2C1=O InChI=1S/C15H13ClO4/c1-7(2)3-4-8-13(16)15(20)12-10(18)6-5-9(17)11(12)14(8)19/h3,5-6,17-18H,4H2,1-2H3 2-chloro-5,8-dihydroxy-3-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione 292.71 BXGC0007313 10,12-Dotriacontanedione C32H62O2 HJGKFCLPVNNLRE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C32H62O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-32(34)30-31(33)28-26-24-22-10-8-6-4-2/h3-30H2,1-2H3 dotriacontane-10,12-dione 478.83 88465069 BXGC0007314 8,10-Hentriacontanedione C31H60O2 AFUNKBMLTPDWPX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC InChI=1S/C31H60O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-31(33)29-30(32)27-25-23-8-6-4-2/h3-29H2,1-2H3 hentriacontane-8,10-dione 464.81 13915231 BXGC0007315 12,14-Triacontanedione C30H58O2 JLZREPQLKPXUNF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC InChI=1S/C30H58O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-30(32)28-29(31)26-24-22-20-18-12-10-8-6-4-2/h3-28H2,1-2H3 triacontane-12,14-dione 450.78 131751788 BXGC0007316 11,13-Triacontanedione C30H58O2 DNAGKLQHEJMYRQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC InChI=1S/C30H58O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-30(32)28-29(31)26-24-22-20-12-10-8-6-4-2/h3-28H2,1-2H3 triacontane-11,13-dione 450.78 88120429 BXGC0007317 10,12-Triacontanedione C30H58O2 MLZRWTUVYZCXQG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C30H58O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-30(32)28-29(31)26-24-22-20-10-8-6-4-2/h3-28H2,1-2H3 triacontane-10,12-dione 450.78 131751789 BXGC0007318 7,9-Triacontanedione C30H58O2 KUWSHTWTAAEVLN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC InChI=1S/C30H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h3-28H2,1-2H3 triacontane-7,9-dione 450.78 57219579 BXGC0007319 10,12-Nonacosanedione C29H56O2 AURUSSOGYWEKTO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C29H56O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-29(31)27-28(30)25-23-21-19-10-8-6-4-2/h3-27H2,1-2H3 nonacosane-10,12-dione 436.75 91701389 BXGC0007320 6,8-Nonacosanedione C29H56O2 LAQLVMCXKLPRGG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC InChI=1S/C29H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h3-27H2,1-2H3 nonacosane-6,8-dione 436.75 91701189 BXGC0007321 12,14-Octacosanedione C28H54O2 QMTTVPWWUFDPNG-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-28(30)26-27(29)24-22-20-18-16-12-10-8-6-4-2/h3-26H2,1-2H3 octacosane-12,14-dione 422.73 131751790 BXGC0007322 11,13-Octacosanedione C28H54O2 MVMRXTXLZRVLOT-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28(30)26-27(29)24-22-20-18-12-10-8-6-4-2/h3-26H2,1-2H3 octacosane-11,13-dione 422.73 131751791 BXGC0007323 10,12-Octacosanedione C28H54O2 ZTFSMCSELVOHIY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C28H54O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-28(30)26-27(29)24-22-20-18-10-8-6-4-2/h3-26H2,1-2H3 octacosane-10,12-dione 422.73 131751792 BXGC0007324 8,10-Octacosanedione C28H54O2 KRYSBUCJNMQZAY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC InChI=1S/C28H54O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28(30)26-27(29)24-22-20-8-6-4-2/h3-26H2,1-2H3 octacosane-8,10-dione 422.73 131751793 BXGC0007325 7,9-Octacosanedione C28H54O2 IWCFDKOWVIQRIU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC InChI=1S/C28H54O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h3-26H2,1-2H3 octacosane-7,9-dione 422.73 91705077 BXGC0007326 6,8-Octacosanedione C28H54O2 QUCVGGHWXJIKGK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC InChI=1S/C28H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-6-4-2/h3-26H2,1-2H3 octacosane-6,8-dione 422.73 91701188 BXGC0007327 5,7-Octacosanedione C28H54O2 XIHNOSKPPDYAGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC InChI=1S/C28H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(30)26-27(29)24-6-4-2/h3-26H2,1-2H3 octacosane-5,7-dione 422.73 131751794 BXGC0007328 12,14-Heptacosanedione C27H52O2 KIIGOBUVEPNBDC-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC InChI=1S/C27H52O2/c1-3-5-7-9-11-13-14-16-18-20-22-24-27(29)25-26(28)23-21-19-17-15-12-10-8-6-4-2/h3-25H2,1-2H3 heptacosane-12,14-dione 408.7 53996263 BXGC0007329 8,10-Heptacosanedione C27H52O2 UHOATHBKSXXQRF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC InChI=1S/C27H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-27(29)25-26(28)23-21-19-8-6-4-2/h3-25H2,1-2H3 heptacosane-8,10-dione 408.7 91701366 BXGC0007330 6,8-Heptacosanedione C27H52O2 ZWDFZBUKKXMZLB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC InChI=1S/C27H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h3-25H2,1-2H3 heptacosane-6,8-dione 408.7 91701187 BXGC0007331 4,6-Heptacosanedione C27H52O2 PWIHAABDKZGMJA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C27H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-26(28)23-4-2/h3-25H2,1-2H3 heptacosane-4,6-dione 408.7 91713153 BXGC0007332 11,13-Hexacosanedione C26H50O2 LPLFQLPPNAQKPN-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC InChI=1S/C26H50O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-26(28)24-25(27)22-20-18-16-12-10-8-6-4-2/h3-24H2,1-2H3 hexacosane-11,13-dione 394.67 131751795 BXGC0007333 10,12-Hexacosanedione C26H50O2 QRGPNJDPVLYXJF-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C26H50O2/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-26(28)24-25(27)22-20-18-16-10-8-6-4-2/h3-24H2,1-2H3 hexacosane-10,12-dione 394.67 131751796 BXGC0007334 7,9-Hexacosanedione C26H50O2 SIZILKRQLSAJRX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC InChI=1S/C26H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)24-25(27)22-20-8-6-4-2/h3-24H2,1-2H3 hexacosane-7,9-dione 394.67 20075350 BXGC0007335 6,8-Hexacosanedione C26H50O2 XANVRSXHSSENGP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC InChI=1S/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)24-25(27)22-20-6-4-2/h3-24H2,1-2H3 hexacosane-6,8-dione 394.67 91701341 BXGC0007336 5,7-Hexacosanedione C26H50O2 YQRDDYBTAIQGSK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC InChI=1S/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-25(27)22-6-4-2/h3-24H2,1-2H3 hexacosane-5,7-dione 394.67 131751797 BXGC0007337 4,6-Hexacosanedione C26H50O2 LKWRCPGXXLRXFP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C26H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-25(27)22-4-2/h3-24H2,1-2H3 hexacosane-4,6-dione 394.67 91696009 BXGC0007338 10,12-Pentacosanedione C25H48O2 SOESCFNYWOSBQY-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h3-23H2,1-2H3 pentacosane-10,12-dione 380.65 131751798 BXGC0007339 7,9-Pentacosanedione C25H48O2 XKTPDMRYBCKQGZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC InChI=1S/C25H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-8-6-4-2/h3-23H2,1-2H3 pentacosane-7,9-dione 380.65 131751799 BXGC0007340 6,8-Pentacosanedione C25H48O2 ZQDADPUQAZWEGX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC InChI=1S/C25H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h3-23H2,1-2H3 pentacosane-6,8-dione 380.65 91701190 BXGC0007341 4,6-Pentacosanedione C25H48O2 OHQHRHJGILPHCW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C25H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)23-24(26)21-4-2/h3-23H2,1-2H3 pentacosane-4,6-dione 380.65 91713155 BXGC0007342 10,12-Tetracosanedione C24H46O2 VQDTVACKRQGYIK-UHFFFAOYSA-N CCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C24H46O2/c1-3-5-7-9-11-12-13-15-17-19-21-24(26)22-23(25)20-18-16-14-10-8-6-4-2/h3-22H2,1-2H3 tetracosane-10,12-dione 366.62 131751800 BXGC0007343 7,9-Tetracosanedione C24H46O2 SXOSMRIOGCFODN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC InChI=1S/C24H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-24(26)22-23(25)20-18-8-6-4-2/h3-22H2,1-2H3 tetracosane-7,9-dione 366.62 86117954 BXGC0007344 5,7-Tetracosanedione C24H46O2 JUSCOPQPCVPZIJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC InChI=1S/C24H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-6-4-2/h3-22H2,1-2H3 tetracosane-5,7-dione 366.62 131751802 BXGC0007345 4,6-Tetracosanedione C24H46O2 HELWZCJQPKOOIY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h3-22H2,1-2H3 tetracosane-4,6-dione 366.62 131751803 BXGC0007346 6,8-Tricosanedione C23H44O2 XKMZZUYCBHPSGA-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCC InChI=1S/C23H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h3-21H2,1-2H3 tricosane-6,8-dione 352.59 86117952 BXGC0007347 4,6-Tricosanedione C23H44O2 OSWNBDSFXXEWTJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C23H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21-22(24)19-4-2/h3-21H2,1-2H3 tricosane-4,6-dione 352.59 91713154 BXGC0007348 7,9-Docosanedione C22H42O2 GDFKEQLEKXGCJB-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(=O)CCCCCC InChI=1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-8-6-4-2/h3-20H2,1-2H3 docosane-7,9-dione 338.57 538711 BXGC0007349 5,7-Docosanedione C22H42O2 LIVLDYFFASXFMN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCC InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-6-4-2/h3-20H2,1-2H3 docosane-5,7-dione 338.57 86117948 BXGC0007350 4,6-Docosanedione C22H42O2 WQFAWBQWACWQMD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-4-2/h3-20H2,1-2H3 docosane-4,6-dione 338.57 131751804 BXGC0007351 6,8-Heneicosanedione C21H40O2 MRBZNGRWKALXEA-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(=O)CCCCC InChI=1S/C21H40O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h3-19H2,1-2H3 henicosane-6,8-dione 324.54 91701186 BXGC0007352 4,6-Heneicosanedione C21H40O2 QTRYUTJOIDZDOP-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h3-19H2,1-2H3 henicosane-4,6-dione 324.54 131751805 BXGC0007353 6,8-Icosanedione C20H38O2 RPQVHNSWIOVYEA-UHFFFAOYSA-N CCCCCCCCCCCCC(=O)CC(=O)CCCCC InChI=1S/C20H38O2/c1-3-5-7-8-9-10-11-12-13-15-17-20(22)18-19(21)16-14-6-4-2/h3-18H2,1-2H3 icosane-6,8-dione 310.51 91701185 BXGC0007354 5,7-Icosanedione C20H38O2 CJHBQGYRPYRMEB-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(=O)CCCC InChI=1S/C20H38O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h3-18H2,1-2H3 icosane-5,7-dione 310.51 91698819 BXGC0007355 4,6-Icosanedione C20H38O2 DVKCIVZAWWOUDL-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-4-2/h3-18H2,1-2H3 icosane-4,6-dione 310.51 131751806 BXGC0007356 4,6-Nonadecanedione C19H36O2 ASSQAPAKOQZNJP-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(=O)CCC InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(21)17-18(20)15-4-2/h3-17H2,1-2H3 nonadecane-4,6-dione 296.49 91713156 BXGC0007357 11,13-Dotriacontanedione C32H62O2 XZPRWCSRBIORRJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCC InChI=1S/C32H62O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-32(34)30-31(33)28-26-24-22-12-10-8-6-4-2/h3-30H2,1-2H3 dotriacontane-11,13-dione 478.83 131751807 BXGC0007358 12,14-Dotriacontanedione C32H62O2 NBEFZVNVBXJZFK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC InChI=1S/C32H62O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-32(34)30-31(33)28-26-24-22-20-12-10-8-6-4-2/h3-30H2,1-2H3 dotriacontane-12,14-dione 478.83 131751808 BXGC0007359 10,12-Tritriacontanedione C33H64O2 FMVLYJUATISDME-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC InChI=1S/C33H64O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-33(35)31-32(34)29-27-25-23-10-8-6-4-2/h3-31H2,1-2H3 tritriacontane-10,12-dione 492.86 129853909 BXGC0007360 1-Phenyl-1,3-dodecanedione C18H26O2 DNOUOXHKVWWDSS-UHFFFAOYSA-N CCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C18H26O2/c1-2-3-4-5-6-7-11-14-17(19)15-18(20)16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3 1-phenyldodecane-1,3-dione 274.4 10039032 BXGC0007361 1-Phenyl-1,3-pentadecanedione C21H32O2 LRUAQNOCINSQGB-UHFFFAOYSA-N CCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-20(22)18-21(23)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3 1-phenylpentadecane-1,3-dione 316.48 23036634 BXGC0007362 1-Phenyl-1,3-hexadecanedione C22H34O2 PYPCDBLMVZWDGV-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)19-22(24)20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3 1-phenylhexadecane-1,3-dione 330.5 19900903 BXGC0007363 1-Phenyl-1,3-heptadecanedione C23H36O2 IPZRZZFTWQQXIU-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)20-23(25)21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3 1-phenylheptadecane-1,3-dione 344.53 23036635 BXGC0007364 1-Phenyl-1,3-octadecanedione C24H38O2 BKUAQOCVPRDREL-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3 1-phenyloctadecane-1,3-dione 358.56 87027 BXGC0007365 1-Phenyl-1,3-nonadecanedione C25H40O2 MVJPWTFBRAZGDC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)22-25(27)23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3 1-phenylnonadecane-1,3-dione 372.58 67738066 BXGC0007366 1-Phenyl-1,3-heneicosanedione C27H44O2 PVCWUUNBWBIRPO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22H,2-16,20,23-24H2,1H3 1-phenylhenicosane-1,3-dione 400.64 23036629 BXGC0007367 1-Phenyl-1,3-docosanedione C28H46O2 XXJYXMGEJZQJKL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)25-28(30)26-22-19-18-20-23-26/h18-20,22-23H,2-17,21,24-25H2,1H3 1-phenyldocosane-1,3-dione 414.66 101970115 BXGC0007368 Luteolin 7-glucoside C21H20O11 PEFNSGRTCBGNAN-QNDFHXLGSA-N OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 448.38 5280637 50241242 CHEMBL233929 BXGC0007369 Phlorin C12H16O8 WXTPOHDTGNYFSB-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=CC(O)=C2)C(O)C(O)C1O InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2 2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 288.25 12314169 BXGC0007370 3-Caren-5-one C10H14O WDILKLCBAXJFIA-UHFFFAOYSA-N CC1=CC(=O)C2C(C1)C2(C)C InChI=1S/C10H14O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h5,7,9H,4H2,1-3H3 4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one 150.22 13502875 BXGC0007371 Rishitin C14H22O2 XSCYYIVXGBKTOC-UHFFFAOYSA-N CC1C(O)C(O)CC2=C1CC(CC2)C(C)=C InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3 1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diol 222.32 534260 BXGC0007372 Bryononic acid C30H46O3 XKLPFWHBIRYSNP-UHFFFAOYSA-N CC1(C)C2CCC3=C(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-22H,8-18H2,1-7H3,(H,32,33) 2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid 454.68 131751810 BXGC0007373 Armexifolin C15H18O4 QPXLDBMZJNDASA-UHFFFAOYSA-N CC1=C2C3OC(=O)C(=C)C3CCC2(C)C(O)CC1=O InChI=1S/C15H18O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9,11,13,17H,1,4-6H2,2-3H3 6-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2,8-dione 262.3 13918461 BXGC0007374 alpha-Carissanol C15H24O3 YLPXRNRUEGWUKL-UHFFFAOYSA-N CC1=C2CC(CCC2(C)CC(O)C1=O)C(C)(C)O InChI=1S/C15H24O3/c1-9-11-7-10(14(2,3)18)5-6-15(11,4)8-12(16)13(9)17/h10,12,16,18H,5-8H2,1-4H3 3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 252.35 131751811 BXGC0007375 Lucidenic acid G C27H40O7 PWSMDKBWXADYJS-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(CO)C1CC3O InChI=1S/C27H40O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h14-16,18,20,28-29,32H,6-13H2,1-5H3,(H,33,34) 4-[9,12-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]pentanoic acid 476.6 14109385 BXGC0007376 (S)-Phellandral C10H16O AEVLWICMAHGAMS-UHFFFAOYSA-N CC(C)C1CCC(C=O)=CC1 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3 4-(propan-2-yl)cyclohex-1-ene-1-carbaldehyde 152.23 89488 BXGC0007377 (Z)-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one C11H16O XMLSXPIVAXONDL-PLNGDYQASA-N CC\C=C/CC1=C(C)CCC1=O InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4- 3-methyl-2-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one 164.24 1549018 CHEMBL2251602 BXGC0007378 Kahweol C20H26O3 JEKMKNDURXDJAD-UHFFFAOYSA-N CC12C=CC3=C(C=CO3)C1CCC13CC(CCC21)C(O)(CO)C3 InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.0?,12.0?,?]nonadeca-5(9),6,10-trien-17-ol 314.42 4480653 BXGC0007379 Mascaroside C26H36O11 SJBDVPKAXKLGPV-UHFFFAOYSA-N CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(O)C21)C(O)(COC1OC(CO)C(O)C(O)C1O)C3O InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3 14,17,18-trihydroxy-12-methyl-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.01,13.0?,12.0?,?]nonadeca-5(9),6-dien-10-one 524.56 5088573 BXGC0007380 (R)-p-Menth-4(8)-en-3-one C10H16O NZGWDASTMWDZIW-UHFFFAOYSA-N CC1CCC(=C(C)C)C(=O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3 (5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one 152.23 6988 CHEMBL1898498 BXGC0007381 3alpha,15alpha-Diacetoxy-(22R)-hydroxylanosta-7,9(11),24-trien-26-oic acid C34H50O7 XITBGHDSLKRVMR-VXLYETTFSA-N CC(C(O)C\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(37)20(2)25-18-29(41-22(4)36)34(9)24-11-13-27-31(5,6)28(40-21(3)35)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+ (2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-5-hydroxy-2-methylhept-2-enoic acid 570.76 14140074 BXGC0007382 (24E)-3beta,15alpha,22S-Triacetoxylanosta-7,9(11),24-trien-26-oic acid C36H52O8 OCLVBEOPEKEKNM-RGVLZGJSSA-N CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C36H52O8/c1-20(32(40)41)11-13-28(42-22(3)37)21(2)27-19-31(44-24(5)39)36(10)26-12-14-29-33(6,7)30(43-23(4)38)16-17-34(29,8)25(26)15-18-35(27,36)9/h11-12,15,21,27-31H,13-14,16-19H2,1-10H3,(H,40,41)/b20-11+ (2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid 612.79 13916690 BXGC0007383 Gibberellin A7 C19H22O5 SEEGHKWOBVVBTQ-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C=CC2O)C(=C)C5 InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22) 12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 330.38 5148036 BXGC0007384 Gibberellin A6 C19H22O6 XNBWKKYPKJHUKD-UHFFFAOYSA-N CC12C3OC3CC3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21) 5-hydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.1?,?.01,1?.02,?.012,1?]octadecane-9-carboxylic acid 346.37 BXGC0007385 Monotropein C16H22O11 HPWWQPXTUDMRBI-UHFFFAOYSA-N OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23) 7-hydroxy-7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid 390.34 3488508 BXGC0007386 Gibberellin A30 C19H22O6 XRIRDTGIFOWQDB-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(C(O)CC4C3(OC1=O)C=CC2O)C(=C)C5 InChI=1S/C19H22O6/c1-8-6-18-7-9(8)10(20)5-11(18)19-4-3-12(21)17(2,16(24)25-19)14(19)13(18)15(22)23/h3-4,9-14,20-21H,1,5-7H2,2H3,(H,22,23) 4,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 346.37 BXGC0007387 Gibberellin A68 C19H22O6 ZKSDYVWXHSIQFM-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C=CC2O)C(=C)C5O InChI=1S/C19H22O6/c1-8-9-3-4-10-18(7-9,14(8)21)12(15(22)23)13-17(2)11(20)5-6-19(10,13)25-16(17)24/h5-6,9-14,20-21H,1,3-4,7H2,2H3,(H,22,23) 7,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 346.37 14605556 BXGC0007388 Taraxacolide 1-O-b-D-glucopyranoside C21H32O9 ZNBJBJUEJZNPLD-UHFFFAOYSA-N CC1C2CCC3(C)C(CC(=O)C(C)C3C2OC1=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H32O9/c1-8-10-4-5-21(3)13(6-11(23)9(2)14(21)18(10)30-19(8)27)29-20-17(26)16(25)15(24)12(7-22)28-20/h8-10,12-18,20,22,24-26H,4-7H2,1-3H3 3,5a,9-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydronaphtho[1,2-b]furan-2,8-dione 428.47 131751813 BXGC0007389 Dammaradienol C30H50O WZAMDSBJONFHAO-UHFFFAOYSA-N CC(C)=CCCC(=C)C1CCC2(C)C1CCC1C3(C)CCC(O)C(C)(C)C3CCC21C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,22-26,31H,3,9,11-19H2,1-2,4-8H3 2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-ol 426.72 13893944 BXGC0007390 ar-Turmerone C15H20O NAAJVHHFAXWBOK-ZDUSSCGKSA-N C[C@@H](CC(=O)C=C(C)C)C1=CC=C(C)C=C1 InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1 (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one 216.32 160512 50335905 CHEMBL1668333 BXGC0007391 (R)-ar-Turmerone C15H20O NAAJVHHFAXWBOK-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1=CC=C(C)C=C1 InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3 2-methyl-6-(4-methylphenyl)hept-2-en-4-one 216.32 558221 CHEMBL506948 BXGC0007392 Epioxylubimin C15H24O3 YIGYYGXJIDAEOF-UHFFFAOYSA-N CC1C(O)C(O)CC(C=O)C11CCC(C1)C(C)=C InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3 8,9-dihydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde 252.35 14565572 BXGC0007393 2-Bornanol C10H18O DTGKSKDOIYIVQL-UHFFFAOYSA-N [H]C1(O)CC2CCC1(C)C2(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol 154.25 64685 CHEMBL1097205 BXGC0007394 Mangiferonic acid C30H46O3 MZPNVEOVZSHYMZ-AWQFTUOYSA-N CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+ (2E)-2-methyl-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}hept-2-enoic acid 454.68 14034471 BXGC0007395 3,3',4,4'-Tetrahydroxy-2-methoxychalcone C16H14O6 BICPGUILWBQAEY-GORDUTHDSA-N COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1O InChI=1S/C16H14O6/c1-22-16-9(3-7-13(19)15(16)21)2-5-11(17)10-4-6-12(18)14(20)8-10/h2-8,18-21H,1H3/b5-2+ (2E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one 302.28 6478421 CHEMBL3099519 BXGC0007396 6-Hydroxy-8-heptacosanone C27H54O2 YFSISXAKEZHDMI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC InChI=1S/C27H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26,28H,3-25H2,1-2H3 6-hydroxyheptacosan-8-one 410.72 131751814 BXGC0007397 4-Hydroxy-6-heptacosanone C27H54O2 QKRAILWBHKPTOP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC InChI=1S/C27H54O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-26(28)23-4-2/h26,28H,3-25H2,1-2H3 4-hydroxyheptacosan-6-one 410.72 131751815 BXGC0007398 Artabsinolide A C15H20O5 ZSOYDVICJGNUTP-UHFFFAOYSA-N CC1C2CCC(C)(O)C3=C(C2OC1=O)C(C)(O)CC3=O InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3 6,9-dihydroxy-3,6,9-trimethyl-2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-azuleno[4,5-b]furan-2,7-dione 280.32 74039602 BXGC0007399 Ganoderic acid R C34H50O6 RXLRLJSRXDHQCH-KEBDBYFISA-N CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+ (2E)-5-(acetyloxy)-6-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid 554.76 13916703 BXGC0007400 (+)-cis-Carveol C10H16O BAVONGHXFVOKBV-UWVGGRQHSA-N CC(=C)[C@H]1CC=C(C)[C@@H](O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m0/s1 (1S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol 152.23 443177 BXGC0007401 gamma-Carotene C40H56 HRQKOYFGHJYEFS-PJLBUCDSSA-N CC(C)=CCC\C(C)=C/C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11-,22-14+,23-16+,26-15-,30-29+,33-19+,34-20+,35-24-,36-25+,37-2 2-[(1E,3Z,5E,7E,9Z,11E,13E,15E,17Z,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,3,3-trimethylcyclohex-1-ene 536.87 BXGC0007402 beta-Zeacarotene C40H58 IDTBULZJFGAQSB-PEUOJFINSA-N CC(C\C=C/C=C(\C)/C=C/C=C(\C)/C=C\C=C(\C)CCC=C(C)C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-19,22-27,29-30,34H,13,17,20-21,28,31H2,1-10H3/b12-11-,22-14+,23-16+,26-15-,30-29+,33-19+,35-24-,36-25+,37-27 2-[(1E,3Z,5E,9Z,11E,13E,15E,17Z,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,9,11,13,15,17,19,23-decaen-1-yl]-1,3,3-trimethylcyclohex-1-ene 538.89 131751816 BXGC0007403 (17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione C29H44O5 DIKWKAQBKMFLHS-UHFFFAOYSA-N CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1 InChI=1S/C29H44O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-23,30-31H,6-17H2,1-5H3 6',6'-bis(hydroxymethyl)-2',3,11',15'-tetramethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,?.011,1?]heptadecan]-1'(10')-en-5'-one 472.66 131751817 BXGC0007404 (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane C10H16 XCPQUQHBVVXMRQ-UHFFFAOYSA-N CC1(C)C2CCC1C(=C)C2 InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane 136.23 28930 BXGC0007405 Glaucarubin C25H36O10 LZKVXMYVBSNXER-UHFFFAOYSA-N CCC(C)(O)C(=O)OC1C2C(C)C(O)C3(O)OCC22C3C3(C)C(O)C(O)C=C(C)C3CC2OC1=O InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3 4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,?.0?,1?.013,1?]nonadec-14-en-8-yl 2-hydroxy-2-methylbutanoate 496.55 3321199 BXGC0007406 Ganoderic acid C1 C30H42O7 YTVGSCZIHGRVAV-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,32H,8-14H2,1-7H3,(H,36,37) 6-{9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid 514.65 14109405 BXGC0007407 6-Hydroxy-8-hexacosanone C26H52O2 AZPCZHMEQBFZQM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)CC(O)CCCCC InChI=1S/C26H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-26(28)24-25(27)22-20-6-4-2/h25,27H,3-24H2,1-2H3 6-hydroxyhexacosan-8-one 396.69 131751818 BXGC0007408 4-Hydroxy-6-pentacosanone C25H50O2 SXAOJJRLCHVAGW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)23-24(26)21-4-2/h24,26H,3-23H2,1-2H3 4-hydroxypentacosan-6-one 382.66 131751820 BXGC0007409 6-Hydroxy-4-pentacosanone C25H50O2 IYLKIYDSYKTDKK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)CC(=O)CCC InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)23-24(26)21-4-2/h25,27H,3-23H2,1-2H3 6-hydroxypentacosan-4-one 382.66 131751821 BXGC0007410 5-Hydroxy-7-tetracosanone C24H48O2 QQVTXKCJJWFFGH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(O)CCCC InChI=1S/C24H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-6-4-2/h23,25H,3-22H2,1-2H3 5-hydroxytetracosan-7-one 368.64 131751822 BXGC0007411 Betulalbuside A C16H28O7 WEHZDNHJZBEGME-UXBLZVDNSA-N C\C(COC1OC(CO)C(O)C(O)C1O)=C/CCC(C)(O)C=C InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+ 2-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 332.39 14484635 BXGC0007412 Kanokoside A C21H32O12 CHSDMOZSQFIUGK-UHFFFAOYSA-N CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12 InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3 5-hydroxy-5-(hydroxymethyl)-10-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.02,?]dec-9-en-7-yl 3-methylbutanoate 476.47 76551304 BXGC0007413 4-Hydroxy-6-tetracosanone C24H48O2 VVFQRCWTWFXTJM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC InChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(26)22-23(25)20-4-2/h23,25H,3-22H2,1-2H3 4-hydroxytetracosan-6-one 368.64 131751823 BXGC0007414 Petasitin C20H28O4 ITHGBLBTVGSKLJ-KPKJPENVSA-N C\C=C(/C)C(=O)OC1CCC2=CC(=O)C(=CC2(C)C1C)C(C)(C)O InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+ 7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4,6,8a-hexahydronaphthalen-2-yl (2E)-2-methylbut-2-enoate 332.43 12314130 BXGC0007415 Hexanenitrile C6H11N AILKHAQXUAOOFU-UHFFFAOYSA-N CCCCCC#N InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3 hexanenitrile 97.16 12352 BXGC0007416 6-Hydroxy-8-tricosanone C23H46O2 GGVGQHOCWYXITR-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(O)CCCCC InChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22,24H,3-21H2,1-2H3 6-hydroxytricosan-8-one 354.61 131751824 BXGC0007417 Petasalbin C15H22O2 ANKFPIBCTISOBX-UHFFFAOYSA-N CC1CCCC2CC3=C(C(O)C12C)C(C)=CO3 InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-ol 234.33 495921 BXGC0007418 Sintaxanthin C31H42O SLQHGWZKKZPZEK-ZQFWBWLTSA-N CC(=O)C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C31H42O/c1-24(14-9-10-15-25(2)18-12-19-27(4)29(6)32)16-11-17-26(3)21-22-30-28(5)20-13-23-31(30,7)8/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9-,16-11+,18-12+,22-21+,24-14+,25-15+,26-17-,27-19+ (3E,5E,7E,9Z,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one 430.66 131751825 BXGC0007419 3-Hydroxysintaxanthin C31H42O2 PJAPZIZSFGWFOQ-MBEKKZSISA-N CC(=O)C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C InChI=1S/C31H42O2/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(6)32)15-11-16-25(3)19-20-30-27(5)21-29(33)22-31(30,7)8/h9-20,29,33H,21-22H2,1-8H3/b10-9-,15-11+,17-12+,20-19+,23-13+,24-14+,25-16-,26-18+ (3E,5E,7E,9Z,11E,13E,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one 446.66 131751826 BXGC0007420 8-Hydroxy-6-tricosanone C23H46O2 NZLZNQVVYRRAAH-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)CC(=O)CCCCC InChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h23,25H,3-21H2,1-2H3 8-hydroxytricosan-6-one 354.61 131751827 BXGC0007421 beta-Sinensal C15H22O NOPLRNXKHZRXHT-PVMFERMNSA-N C\C(CC\C=C(\C)C=O)=C/CCC(=C)C=C InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11- (2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal 218.33 24976875 BXGC0007422 6b,8b-Dihydroxy-7(11)-eremophilen-12,8-olide C15H22O4 HOZOKRDCQVUMIA-UHFFFAOYSA-N CC1CCCC2CC3(O)OC(=O)C(C)=C3C(O)C12C InChI=1S/C15H22O4/c1-8-5-4-6-10-7-15(18)11(9(2)13(17)19-15)12(16)14(8,10)3/h8,10,12,16,18H,4-7H2,1-3H3 4,9a-dihydroxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 266.33 78173026 BXGC0007423 Epoxyguaiene C15H24O RGRYQUWGSJPMMK-UHFFFAOYSA-N CC1CCC23OC12CC(CCC3C)C(C)=C InChI=1S/C15H24O/c1-10(2)13-6-5-11(3)14-8-7-12(4)15(14,9-13)16-14/h11-13H,1,5-9H2,2-4H3 2,8-dimethyl-5-(prop-1-en-2-yl)-11-oxatricyclo[5.3.1.01,?]undecane 220.35 78384887 BXGC0007424 Guaiol C15H26O TWVJWDMOZJXUID-UHFFFAOYSA-N CC1CCC2=C1CC(CCC2C)C(C)(C)O InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3 2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-ol 222.37 521245 BXGC0007425 3,14-Dihydroxy-11,13-dihydrocostunolide C15H22O4 KUERQAIAYCRGOB-WHIYXEERSA-N CC1C2CC\C(CO)=C/CC(O)\C(C)=C/C2OC1=O InChI=1S/C15H22O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7,10,12-14,16-17H,3,5-6,8H2,1-2H3/b9-7-,11-4+ 9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one 266.33 131751828 BXGC0007426 Isolubimin C15H24O2 YKAYVNCAHDGJNI-UHFFFAOYSA-N CC1CC(=O)CC(CO)C11CCC(C1)C(C)=C InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h11-13,16H,1,4-9H2,2-3H3 6-(hydroxymethyl)-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decan-8-one 236.35 14258983 BXGC0007427 4-Hydroxy-6-tricosanone C23H46O2 BSEXCTWVVZZKPE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(O)CCC InChI=1S/C23H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21-22(24)19-4-2/h22,24H,3-21H2,1-2H3 4-hydroxytricosan-6-one 354.61 131751829 BXGC0007428 6-Hydroxy-4-tricosanone C23H46O2 QWHZKWJRMLWHDH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)CC(=O)CCC InChI=1S/C23H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21-22(24)19-4-2/h23,25H,3-21H2,1-2H3 6-hydroxytricosan-4-one 354.61 131751830 BXGC0007429 6-Hydroxy-8-docosanone C22H44O2 BTQBYWOOCWQDQS-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)CC(O)CCCCC InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h21,23H,3-20H2,1-2H3 6-hydroxydocosan-8-one 340.58 131751831 BXGC0007430 (+)-trans-Pinocarveol C10H16O LCYXQUJDODZYIJ-VGMNWLOBSA-N CC1(C)[C@@H]2C[C@H]1C(=C)[C@@H](O)C2 InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m1/s1 (1R,3S,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol 152.23 88302 BXGC0007431 Phytal C20H38O RAFZYSUICBQABU-HMMYKYKNSA-N CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\C=O InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15-19H,6-14H2,1-5H3/b20-15+ (2E)-3,7,11,15-tetramethylhexadec-2-enal 294.52 14035234 CHEMBL593774 BXGC0007432 8-Hydroxy-6-docosanone C22H44O2 CZYQLDGGYGBNJN-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)CC(=O)CCCCC InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h22,24H,3-20H2,1-2H3 8-hydroxydocosan-6-one 340.58 131751832 BXGC0007433 Solavetivone C15H22O FGCUSSRGQNHZRW-UHFFFAOYSA-N CC1CC(=O)C=C(C)C11CCC(C1)C(C)=C InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3 6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one 218.33 521550 BXGC0007434 Ursolic acid C30H48O3 WCGUUGGRBIKTOS-JJWDWEPMSA-N [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C)C(O)=O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22-,23+,24+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 456.7 13073350 23197 BXGC0007435 5-Hydroxy-7-docosanone C22H44O2 SUFHEDZZYKPXPX-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(O)CCCC InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-6-4-2/h21,23H,3-20H2,1-2H3 5-hydroxydocosan-7-one 340.58 131751833 BXGC0007436 Nerolidol C15H26O FQTLCLSUCSAZDY-UHFFFAOYSA-N CC(C)=CCCC(C)=CCCC(C)(O)C=C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3 3,7,11-trimethyldodeca-1,6,10-trien-3-ol 222.37 8888 CHEMBL3182436 BXGC0007437 Dukunolide B C26H26O10 CDCHBVSDWNDPOE-UHFFFAOYSA-N CC12OC(=O)C3OC13C(C)(C)C(=O)C1(O)CC34OC3CCC3(C)C(OC(=O)C(=C43)C21O)C1=COC=C1 InChI=1S/C26H26O10/c1-20(2)19(29)24(30)10-23-12(34-23)5-7-21(3)14(23)13(17(27)33-15(21)11-6-8-32-9-11)25(24,31)22(4)26(20)16(35-26)18(28)36-22/h6,8-9,12,15-16,30-31H,5,7,10H2,1-4H3 16-(furan-3-yl)-3,12-dihydroxy-5,5,11,17-tetramethyl-7,10,15,21-tetraoxaheptacyclo[11.8.1.01,2?.03,12.0?,?.0?,11.01?,22]docos-13(22)-ene-4,9,14-trione 498.48 73820466 BXGC0007438 L-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid C12H12N2O2 FSNCEEGOMTYXKY-UHFFFAOYSA-N OC(=O)C1CC2=C(CN1)NC1=CC=CC=C21 InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16) 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid 216.24 98285 CHEMBL149177 BXGC0007439 4-Hydroxy-6-docosanone C22H44O2 GBEUDUOROXAYDL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)CC(O)CCC InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-4-2/h21,23H,3-20H2,1-2H3 4-hydroxydocosan-6-one 340.58 131751834 BXGC0007440 6-Hydroxy-8-heneicosanone C21H42O2 HZCLQZNWJWBYLN-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(O)CCCCC InChI=1S/C21H42O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h20,22H,3-19H2,1-2H3 6-hydroxyhenicosan-8-one 326.56 131751835 BXGC0007441 8-Hydroxy-6-heneicosanone C21H42O2 DGNKBERWNULYNK-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)CC(=O)CCCCC InChI=1S/C21H42O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h21,23H,3-19H2,1-2H3 8-hydroxyhenicosan-6-one 326.56 131751836 BXGC0007442 4-Hydroxy-6-heneicosanone C21H42O2 TZOSAMFFAMREPQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(O)CCC InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h20,22H,3-19H2,1-2H3 4-hydroxyhenicosan-6-one 326.56 131751837 BXGC0007443 6-Hydroxy-4-heneicosanone C21H42O2 GHEJHXYNCGIREQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)CC(=O)CCC InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h21,23H,3-19H2,1-2H3 6-hydroxyhenicosan-4-one 326.56 131751838 BXGC0007444 5-Hydroxy-7-eicosanone C20H40O2 KPKHDMCPQMHIGR-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(O)CCCC InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-6-4-2/h19,21H,3-18H2,1-2H3 5-hydroxyicosan-7-one 312.53 131751839 BXGC0007445 4-Hydroxy-6-eicosanone C20H40O2 SGLIGOVXSAHBRY-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)CC(O)CCC InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-19(21)16-4-2/h19,21H,3-18H2,1-2H3 4-hydroxyicosan-6-one 312.53 131751840 BXGC0007446 4-Hydroxy-6-nonadecanone C19H38O2 WNLRMZGLDCCKMT-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(O)CCC InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(21)17-18(20)15-4-2/h18,20H,3-17H2,1-2H3 4-hydroxynonadecan-6-one 298.5 101056952 BXGC0007447 6-Hydroxy-4-nonadecanone C19H38O2 FQXHGCYDYNKFFF-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)CC(=O)CCC InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(21)17-18(20)15-4-2/h19,21H,3-17H2,1-2H3 6-hydroxynonadecan-4-one 298.5 101056953 BXGC0007448 1-Hydroxy-1-phenyl-3-hexadecanone C22H36O2 STSKOMNZBUWTNP-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(O)C1=CC=CC=C1 InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)19-22(24)20-16-13-12-14-17-20/h12-14,16-17,22,24H,2-11,15,18-19H2,1H3 1-hydroxy-1-phenylhexadecan-3-one 332.52 131751841 BXGC0007449 3-Hydroxy-1-phenyl-1-hexadecanone C22H36O2 BHJLLBCJOQXMIH-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1 InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)19-22(24)20-16-13-12-14-17-20/h12-14,16-17,21,23H,2-11,15,18-19H2,1H3 3-hydroxy-1-phenylhexadecan-1-one 332.52 131751842 BXGC0007450 3-Hydroxy-1-phenyl-1-heptadecanone C23H38O2 ACRYOVXDWCIPCZ-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)20-23(25)21-17-14-13-15-18-21/h13-15,17-18,22,24H,2-12,16,19-20H2,1H3 3-hydroxy-1-phenylheptadecan-1-one 346.55 131751843 BXGC0007451 1-Hydroxy-1-phenyl-3-octadecanone C24H40O2 XVDDTGFGTWMISV-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(O)C1=CC=CC=C1 InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,24,26H,2-13,17,20-21H2,1H3 1-hydroxy-1-phenyloctadecan-3-one 360.57 131751844 BXGC0007452 3-Hydroxy-1-phenyl-1-octadecanone C24H40O2 AESWPUVMLJHDRW-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1 InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)21-24(26)22-18-15-14-16-19-22/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3 3-hydroxy-1-phenyloctadecan-1-one 360.57 131751845 BXGC0007453 Dukunolide A C26H26O9 BATTZJIKLZSIAU-UHFFFAOYSA-N CC12OC(=O)C3OC13C(C)(C)C(=O)C1(O)CC3=CCCC4(C)C(OC(=O)C(=C34)C21O)C1=COC=C1 InChI=1S/C26H26O9/c1-21(2)20(29)24(30)10-12-6-5-8-22(3)14(12)15(18(27)33-16(22)13-7-9-32-11-13)25(24,31)23(4)26(21)17(34-26)19(28)35-23/h6-7,9,11,16-17,30-31H,5,8,10H2,1-4H3 18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-4,7,19-trioxahexacyclo[11.7.1.02,11.03,?.0?,?.01?,21]henicosa-1(21),13-diene-5,10,20-trione 482.48 73820465 BXGC0007454 Deacetylnomilin C26H32O8 HWAJASVMTDEFJN-UHFFFAOYSA-N CC12CCC3C4(C)C(CC(=O)C3(C)C11OC1C(=O)OC2C1=COC=C1)C(C)(C)OC(=O)CC4O InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3 7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,?.02,?.012,1?]icosane-5,15,20-trione 472.53 13857953 BXGC0007455 beta-Citraurol C30H42O2 FNAJVVMDXCOSFY-STNACPSUSA-N C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+ 4-[(1E,3Z,5E,7E,9E,11E,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 434.65 131751847 BXGC0007456 beta-Citraurinene C30H42O GKMHSJYLRXLVRG-BIIAHISDSA-N CC(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C InChI=1S/C30H42O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-20,28,31H,21-22H2,1-8H3/b10-9+,16-11+,17-12+,20-19+,24-14-,25-15+,26-18- 3,5,5-trimethyl-4-[(1E,3Z,5E,7E,9E,11Z,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]cyclohex-3-en-1-ol 418.65 131751848 BXGC0007457 Acetylvalerenolic acid C17H24O4 VBBXZFLAYWAXSK-YRNVUSSQSA-N CC1CCC(\C=C(/C)C(O)=O)C2=C(C)CC(OC(C)=O)C12 InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+ (2E)-3-[1-(acetyloxy)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid 292.37 6439585 BXGC0007458 Valencene C15H24 QEBNYNLSCGVZOH-UHFFFAOYSA-N CC1CCC=C2CCC(CC12C)C(C)=C InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3 4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene 204.35 288227 BXGC0007459 Melleolide C23H28O6 SJZRUQOYQZRISL-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=C(C=O)C12O InChI=1S/C23H28O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,11,13,16,18,25-26,28H,8-10H2,1-4H3 3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 400.46 435402 BXGC0007460 6-O-Methylarmillaridin C25H31ClO6 OFHJKWNSOIQOPB-UHFFFAOYSA-N COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23OC)C(O)=C1 InChI=1S/C25H31ClO6/c1-13-20(17(28)8-18(30-5)21(13)26)22(29)32-19-11-24(4)16-10-23(2,3)9-14(16)7-15(12-27)25(19,24)31-6/h7-8,12,14,16,19,28H,9-11H2,1-6H3 3-formyl-2a-methoxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate 462.96 14466082 BXGC0007461 Quercilicoside A C36H58O11 WKKBYJLXSKPKSC-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 666.84 14055729 BXGC0007462 Ginsenoside Ra1 C58H98O26 KVMXBSSOCCPAOR-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(81-52)22-76-49-45(72)40(67)31(23-77-49)80-50-44(71)36(63)27(62)21-75-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(43(70)38(65)29(20-60)79-53)83-5 2-[({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-6-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptade 1211.38 73157063 BXGC0007463 Ginsenoside Ra2 C58H98O26 UEBIBJSWHIZNCA-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)42(70)39(67)31(80-51)23-76-52-47(40(68)30(21-61)78-52)82-49-44(72)36(64)27(63)22-75-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(71)38(66)29(20-60)79-53)83-5 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[4-hydroxy-5-(hydroxymethyl)-3-[ 1211.38 73116087 BXGC0007464 Vitamin A2 aldehyde C20H26O QHNVWXUULMZJKD-OVSJKPMPSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C/C=O InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenal 282.42 5280866 BXGC0007465 Pyrrhoxanthinol C37H46O5 JPHOIGCQEIPBBI-IEMCOIITSA-N C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1 InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19- (5Z)-3-[(E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-2,5-dihydrofuran-2-one 570.76 131751849 BXGC0007466 Momordicoside E C37H60O12 JSJMNXVHBCPZCJ-UHFFFAOYSA-N CC(C=O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C InChI=1S/C37H60O12/c1-18(15-38)19-11-12-37(6)24-9-7-20-21(35(24,4)13-14-36(19,37)5)8-10-25(34(20,2)3)49-33-31(45)29(43)27(41)23(48-33)17-46-32-30(44)28(42)26(40)22(16-39)47-32/h7,15,18-19,21-33,39-45H,8-14,16-17H2,1-6H3 2-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)propanal 696.87 131751850 BXGC0007467 alpha-Terpineol C10H18O WUOACPNHFRMFPN-UHFFFAOYSA-N CC1=CCC(CC1)C(C)(C)O InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol 154.25 17100 CHEMBL449810 BXGC0007468 (-)-Matairesinol C20H34O6 ARQURIMKGVUGBH-UHFFFAOYSA-N COC1CC(CC2COC(=O)C2CC2CCC(O)C(C2)OC)CCC1O InChI=1S/C20H34O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h12-19,21-22H,3-11H2,1-2H3 (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 370.49 BXGC0007469 Corosin C30H46O7 FYGSMJAMPMZYFS-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1(C)O)C(O)=O InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36) 2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid 518.68 286498 BXGC0007470 Lucidenic acid J C27H38O8 HAVMVUFJSIMVDG-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(CO)C1CC3=O InChI=1S/C27H38O8/c1-13(6-7-19(32)33)14-10-18(31)27(5)20-15(29)11-16-24(2,9-8-17(30)25(16,3)12-28)21(20)22(34)23(35)26(14,27)4/h13-14,16-17,23,28,30,35H,6-12H2,1-5H3,(H,32,33) 4-[5,16-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]pentanoic acid 490.59 131751851 BXGC0007471 3H-1,2-Dithiole-3-thione C3H2S3 LZENMJMJWQSSNJ-UHFFFAOYSA-N S=C1SSC=C1 InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H 3H-1,2-dithiole-3-thione 134.24 68296 CHEMBL368700 BXGC0007472 p-Menth-1-ene-8-thiol C10H18S ZQPCOAKGRYBBMR-UHFFFAOYSA-N CC1=CCC(CC1)C(C)(C)S InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 2-(4-methylcyclohex-3-en-1-yl)propane-2-thiol 170.32 6427135 BXGC0007473 Bauerenol C30H50O TZVDWGXUGGUMCE-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3 4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol 426.72 287684 BXGC0007474 Acorenone C15H24O HBTHUBMUAHAWBC-UHFFFAOYSA-N CC(C)C1CCC(C)C11CC=C(C)C(=O)C1 InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3 1,8-dimethyl-4-(propan-2-yl)spiro[4.5]dec-8-en-7-one 220.35 573024 BXGC0007475 Zeaxanthin dipalmitate C72H116O4 XACHQDDXHDTRLX-HZXCUAKRSA-N CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1 InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51- 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate 1045.69 6384266 CHEMBL2105817 BXGC0007476 8-Epiisoivangustin C15H20O3 SGRJYGRCAPBLSW-UHFFFAOYSA-N CC1=CCC(O)C2(C)CC3OC(=O)C(=C)C3CC12 InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3 8-hydroxy-5,8a-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 248.32 131751852 BXGC0007477 Ganoderenic acid B C30H42O7 QECQJYAIIIIKJB-GDNBJRDFSA-N CC(CC(=O)\C=C(\C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21-22,32,34H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10- (5Z)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid 514.65 131751853 BXGC0007478 Cafestol C20H28O3 DNJVYWXIDISQRD-UHFFFAOYSA-N CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(O)(CO)C3 InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3 17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.0?,12.0?,?]nonadeca-5(9),6-dien-17-ol 316.43 2516 BXGC0007479 Panasinsanol A C15H26O ZEQZCZRDJPTCHI-JCHYFPDLSA-N CC1(C)CC23[C@H]1CC[C@@]2(C)CCC[C@@]3(C)O InChI=1S/C15H26O/c1-12(2)10-15-11(12)6-9-13(15,3)7-5-8-14(15,4)16/h11,16H,5-10H2,1-4H3/t11-,13+,14+,15?/m0/s1 (4aR,8R,8bS)-2,2,4a,8-tetramethyl-decahydrocyclobuta[d]inden-8-ol 222.37 133454 BXGC0007480 Aloesol C13H14O4 ZYCNQWOKCMJKEZ-UHFFFAOYSA-N CC(O)CC1=CC(=O)C2=C(O1)C=C(O)C=C2C InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3 7-hydroxy-2-(2-hydroxypropyl)-5-methyl-4H-chromen-4-one 234.25 5318230 BXGC0007481 Ambolic acid C31H50O3 FCQSIIVNJCMJLB-UHFFFAOYSA-N CC(CCC(=C)C(C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34) 6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}-2-methyl-3-methylideneheptanoic acid 470.73 78385010 BXGC0007482 Epoxyartemisia ketone C10H16O2 VDWHYKNCKVKWIG-UHFFFAOYSA-N CC(C)(C=C)C(=O)C1OC1(C)C InChI=1S/C10H16O2/c1-6-9(2,3)7(11)8-10(4,5)12-8/h6,8H,1H2,2-5H3 1-(3,3-dimethyloxiran-2-yl)-2,2-dimethylbut-3-en-1-one 168.23 11816089 BXGC0007483 24-Methylenecycloartan-3-ol C31H52O BDHQMRXFDYJGII-UEBIAWITSA-N [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCC(=C)C(C)C)CC[C@H](O)C3(C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 440.74 94204 CHEMBL376350 BXGC0007484 Tanacetin C15H20O4 CFUWPZZLCJXNSQ-UHFFFAOYSA-N CC12CCC3C(OC(=O)C3=C)C1(O)C(=C)CCC2O InChI=1S/C15H20O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3 6,9a-dihydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one 264.32 73656854 BXGC0007485 Dihydroasparagusic acid C4H8O2S2 KRHAHEQEKNJCSD-UHFFFAOYSA-N OC(=O)C(CS)CS InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6) 3-sulfanyl-2-(sulfanylmethyl)propanoic acid 152.24 440312 BXGC0007486 S-Acetyl dihydroasparagusic acid C6H10O3S2 PXKKBEIPDBKGPW-UHFFFAOYSA-N CC(=O)SCC(CS)C(O)=O InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9) 3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid 194.27 85798858 BXGC0007487 Isocyperol C15H24O CZFHAODYOVXPIQ-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCC(O)C(=C)C2C1 InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3 4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalen-2-ol 220.35 14076603 BXGC0007488 Ganoderic acid B C30H44O7 LWPLEHFGBRFRKI-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21-22,32,34H,8-14H2,1-7H3,(H,36,37) 6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid 516.67 14109389 BXGC0007489 Isoacolamone C15H24O OUIUORSUNABXEN-UHFFFAOYSA-N CC(C)C1CCC2(C)CCC=C(C)C2C1=O InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3 4a,8-dimethyl-2-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-one 220.35 572270 BXGC0007490 (S)-Batatic acid C10H12O4 IVEUNBPJQOKPGL-UHFFFAOYSA-N CC(CCC(=O)C1=COC=C1)C(O)=O InChI=1S/C10H12O4/c1-7(10(12)13)2-3-9(11)8-4-5-14-6-8/h4-7H,2-3H2,1H3,(H,12,13) 5-(furan-3-yl)-2-methyl-5-oxopentanoic acid 196.2 12300005 BXGC0007491 Tanacetol A C17H26O4 IULUGGNZUILXOI-FOWTUZBSSA-N CC(=O)O\C1=C(C)\CCC(CC(=O)C(=C)CC1)C(C)(C)O InChI=1S/C17H26O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14,20H,1,6-10H2,2-5H3/b16-12+ (1E)-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidene-7-oxocyclodec-1-en-1-yl acetate 294.39 131751854 BXGC0007492 (1R,2S,3S,4R)-p-Menthane-2,3-diol C10H20O2 WQFGPARDTSBVLU-UHFFFAOYSA-N CC(C)C1CCC(C)C(O)C1O InChI=1S/C10H20O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6-12H,4-5H2,1-3H3 3-methyl-6-(propan-2-yl)cyclohexane-1,2-diol 172.26 107175 BXGC0007493 Ganoderic acid Mc C36H54O9 GHQBLEWBYHWXAC-YBFXNURJSA-N CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CC(O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3OC(C)=O InChI=1S/C36H54O9/c1-19(32(41)42)11-12-26(43-21(3)37)20(2)25-17-29(40)36(10)31-24(13-16-35(25,36)9)34(8)15-14-30(45-23(5)39)33(6,7)28(34)18-27(31)44-22(4)38/h11,20,25-30,40H,12-18H2,1-10H3,(H,41,42)/b19-11+ (2E)-5-(acetyloxy)-6-[5,9-bis(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid 630.81 131751855 BXGC0007494 p-Menthan-4-ol C10H20O LWKGCZOYSGKTLB-UHFFFAOYSA-N CC(C)C1(O)CCC(C)CC1 InChI=1S/C10H20O/c1-8(2)10(11)6-4-9(3)5-7-10/h8-9,11H,4-7H2,1-3H3 4-methyl-1-(propan-2-yl)cyclohexan-1-ol 156.27 574674 BXGC0007495 Hebevinoside II C45H72O14 RKJPAJOYCCHXQX-UHFFFAOYSA-N CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(OC(C)=O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3 {6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 837.04 73818215 BXGC0007496 Ganoderol A C30H46O2 QWFPQDGDUOGOJF-AWQFTUOYSA-N CC(CC\C=C(/C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3/b20-9+ 14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-5-one 438.69 13934283 BXGC0007497 Dihydromyoporone C15H24O3 BROZQMCDYUJKFQ-UHFFFAOYSA-N CC(C)CC(O)CC(C)CCC(=O)C1=COC=C1 InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3 1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one 252.35 51551 BXGC0007498 Camelledionol C29H44O3 MIXYQNXUKFPGRJ-UHFFFAOYSA-N CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C1(C)CC2=O InChI=1S/C29H44O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-21,32H,9-17H2,1-7H3 8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-dione 440.66 131751856 BXGC0007499 Boric acid (H3BO3) BH3O3 KGBXLFKZBHKPEV-UHFFFAOYSA-N OB(O)O InChI=1S/BH3O3/c2-1(3)4/h2-4H boric acid 61.83 7628 BO3 39817 CHEMBL42403 BXGC0007500 Dukunolide D C26H28O8 WUQGZJQZKDLECQ-UHFFFAOYSA-N CC12OC(=O)CC1C(C)(C)C(=O)C1(O)CC3=CCCC4(C)C(OC(=O)C(=C34)C21O)C1=COC=C1 InChI=1S/C26H28O8/c1-22(2)15-10-16(27)34-24(15,4)26(31)18-17-13(11-25(26,30)21(22)29)6-5-8-23(17,3)19(33-20(18)28)14-7-9-32-12-14/h6-7,9,12,15,19,30-31H,5,8,10-11H2,1-4H3 17-(furan-3-yl)-2,10-dihydroxy-3,8,8,16-tetramethyl-4,18-dioxapentacyclo[10.7.1.02,1?.03,?.01?,2?]icosa-1(20),12-diene-5,9,19-trione 468.5 13970419 BXGC0007501 Dukunolide E C26H28O9 HQKQACOUFFEUAD-UHFFFAOYSA-N CC12OC(=O)CC1C(C)(C)C(=O)C1(O)CC34OC3CCC3(C)C(OC(=O)C(=C43)C21O)C1=COC=C1 InChI=1S/C26H28O9/c1-21(2)13-9-15(27)35-23(13,4)26(31)16-17-22(3,18(33-19(16)28)12-6-8-32-10-12)7-5-14-24(17,34-14)11-25(26,30)20(21)29/h6,8,10,13-14,18,30-31H,5,7,9,11H2,1-4H3 15-(furan-3-yl)-3,11-dihydroxy-5,5,10,16-tetramethyl-9,14,20-trioxahexacyclo[10.8.1.01,1?.03,11.0?,1?.01?,21]henicos-12(21)-ene-4,8,13-trione 484.5 131751857 BXGC0007502 2'-Oxoaloesol 7-glucoside C19H22O9 AXUMVWMPQJNZRE-UHFFFAOYSA-N CC(=O)CC1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2C InChI=1S/C19H22O9/c1-8-3-10(27-19-18(25)17(24)16(23)14(7-20)28-19)6-13-15(8)12(22)5-11(26-13)4-9(2)21/h3,5-6,14,16-20,23-25H,4,7H2,1-2H3 5-methyl-2-(2-oxopropyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 394.37 14524532 BXGC0007503 Camellenodiol C29H46O3 DNIUVLCJWDCWGK-UHFFFAOYSA-N CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2=O InChI=1S/C29H46O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-22,30,32H,9-17H2,1-7H3 4a,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-5-one 442.67 73657088 BXGC0007504 11,12-Dihydrolactaroviolin C15H16O VAMFCHMEVQNLHP-UHFFFAOYSA-N CC(C)C1=CC2=C(C=O)C=CC2=C(C)C=C1 InChI=1S/C15H16O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-10H,1-3H3 4-methyl-7-(propan-2-yl)azulene-1-carbaldehyde 212.29 11117364 BXGC0007505 (R)-Piperitone C10H16O YSTPAHQEHQSRJD-VIFPVBQESA-N CC(C)[C@@H]1CCC(C)=CC1=O InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1 (6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one 152.23 61362 BXGC0007506 (R)-2,7(14),9-Bisabolatrien-11-ol C15H24O UMHJVDDWUSONQN-VZUCSPMQSA-N CC1=CCC(CC1)C(=C)C\C=C\C(C)(C)O InChI=1S/C15H24O/c1-12-7-9-14(10-8-12)13(2)6-5-11-15(3,4)16/h5,7,11,14,16H,2,6,8-10H2,1,3-4H3/b11-5+ (3E)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-3,6-dien-2-ol 220.35 101417476 BXGC0007507 Arlatin C15H22O4 VBQMPXNFLQSHMH-UHFFFAOYSA-N CC1C2CCC(C)(O)C3(O)CC=C(C)C3C2OC1=O InChI=1S/C15H22O4/c1-8-4-7-15(18)11(8)12-10(5-6-14(15,3)17)9(2)13(16)19-12/h4,9-12,17-18H,5-7H2,1-3H3 6,6a-dihydroxy-3,6,9-trimethyl-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2-one 266.33 131751858 BXGC0007508 Absinthin C30H40O6 PZHWYURJZAPXAN-BPLZWQIUSA-N [H][C@@]12C3[C@H]4C=C(C)[C@@]5(C6OC(=O)[C@@H](C)[C@@H]6CC[C@](C)(O)C45)C3C(C)=C1[C@H]1OC(=O)[C@@H](C)C1CC[C@]2(C)O InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16?,17-,18+,20?,21?,22-,23-,24?,25?,28-,29-,30+/m0/s1 (1R,5S,8S,12S,13R,15S,17S,20S,21S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,1?.02,1?.0?,13.0?,?.02?,2?]hexacosa-3,25-diene-7,22-dione 496.64 BXGC0007509 (2E,7R,11R)-2-Phyten-1-ol C20H40O BOTWFXYSPFMFNR-HMMYKYKNSA-N CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CO InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+ (2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol 296.53 5366244 CHEMBL390773 BXGC0007510 Pinocarveol C10H16O LCYXQUJDODZYIJ-UHFFFAOYSA-N CC1(C)C2CC1C(=C)C(O)C2 InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol 152.23 102667 CHEMBL3109299 BXGC0007511 (-)-Isopinocamphone C10H16O MQPHVIPKLRXGDJ-RNJXMRFFSA-N C[C@H]1[C@@H]2C[C@H](CC1=O)C2(C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m0/s1 (1S,2S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one 152.23 84532 BXGC0007512 Hovenoside D C57H92O26 UOTFAVQIRLMJFF-UHFFFAOYSA-N CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C33COC2(C3)O1 InChI=1S/C57H92O26/c1-23(2)14-24-15-55(7,71)46-25-8-9-32-53(5)12-11-33(52(3,4)31(53)10-13-54(32,6)56(25)21-57(46,83-24)76-22-56)79-50-45(82-49-41(69)35(63)27(60)18-73-49)43(28(61)19-74-50)80-51-44(81-48-40(68)34(62)26(59)17-72-48)39(67)37(65)30(78-51)20-7 2-({3,4-dihydroxy-6-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?.01?,2?]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]o 1193.32 131751860 BXGC0007513 Patchoulenone C15H22O JAWSHISYWRRQQQ-UHFFFAOYSA-N CC1CCC2C(=O)C3=C(C)CCC13C2(C)C InChI=1S/C15H22O/c1-9-7-8-15-10(2)5-6-11(14(15,3)4)13(16)12(9)15/h10-11H,5-8H2,1-4H3 4,10,11,11-tetramethyltricyclo[5.3.1.01,?]undec-4-en-6-one 218.33 5320424 BXGC0007514 Sebiferenic acid C30H48O4 JMJVYEINATYJHM-UHFFFAOYSA-N CC1(C)CCC2(CC=C3C4(C)CCC5C(C)(C)C(O)C(O)CC5(C)C4CCC3(C)C2C1)C(O)=O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)13-10-20-27(5)11-8-19-26(3,4)23(32)18(31)16-29(19,7)21(27)9-12-28(20,6)22(30)17-25/h10,18-19,21-23,31-32H,8-9,11-17H2,1-7H3,(H,33,34) 10,11-dihydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylic acid 472.7 75049017 BXGC0007515 Ginsenoside B2 C48H82O18 PWAOOJDMFUQOKB-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20 2-[(2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 947.15 432449 BXGC0007516 Ziziphin C51H80O18 MHCWKKSYGWYURT-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C=C(C)C)C2(C)C)C(O)C(O)C1O InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25, 3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?.01?,2?]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate 981.17 131751861 BXGC0007517 Ganolucidic acid B C30H46O6 YPYHGMCHNBTMDB-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3 InChI=1S/C30H46O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22-24,33-34H,8-15H2,1-7H3,(H,35,36) 6-{5,12-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid 502.68 73657197 BXGC0007518 alpha-Ionone C13H20O UZFLPKAIBPNNCA-BQYQJAHWSA-N CC(=O)\C=C\C1C(C)=CCCC1(C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+ (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one 192.3 5282108 CHEMBL472877 BXGC0007519 Hydrocyanic acid CHN LELOWRISYMNNSU-UHFFFAOYSA-N C#N InChI=1S/CHN/c1-2/h1H formonitrile 27.03 768 50152968 CHEMBL183419 BXGC0007520 Phytuberin C17H26O4 YARAJYKHRCCDLG-UHFFFAOYSA-N CC(=O)OC(C)(C)C1CCC2(C)COC3(C)C=COC23C1 InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3 2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.01,?]dodec-3-en-11-yl}propan-2-yl acetate 294.39 315114 BXGC0007521 Citronellol C10H20O QMVPMAAFGQKVCJ-UHFFFAOYSA-N CC(CCO)CCC=C(C)C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 3,7-dimethyloct-6-en-1-ol 156.27 8842 50037035 CHEMBL395827 BXGC0007522 Momordicin I C30H48O4 QBXNBPFTVLJTMK-UHFFFAOYSA-N CC(CC(O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O InChI=1S/C30H48O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19-22,24-26,32-34H,8-13,15H2,1-7H3 5,9-dihydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-6,6,11,15-tetramethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-1-carbaldehyde 472.7 14807332 BXGC0007523 7-Ethyl-5,6-dihydro-1,4-dimethylazulene C14H18 WSGOYZPQRKZDIY-UHFFFAOYSA-N CCC1=CCC(C)C2=CC=C(C)C2=C1 InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h6-10H,4-5H2,1-3H3 7-ethyl-1,4-dimethyl-4,5-dihydroazulene 186.29 131751862 BXGC0007524 3-(Dimethylaminomethyl)indole C11H14N2 OCDGBSUVYYVKQZ-UHFFFAOYSA-N CN(C)CC1=CNC2=CC=CC=C12 InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 (1H-indol-3-ylmethyl)dimethylamine 174.24 6890 CHEMBL254348 BXGC0007525 (-)-Menthol C10H20O NOOLISFMXDJSKH-KXUCPTDWSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol 156.27 16666 DB00825 50318482 CHEMBL470670 BXGC0007526 (+)-Neomenthol C10H20O NOOLISFMXDJSKH-UTLUCORTSA-N CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1 (1S,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol 156.27 439263 CHEMBL1907991 BXGC0007527 (-)-Neoisomenthol C10H20O NOOLISFMXDJSKH-GUBZILKMSA-N CC(C)[C@@H]1CC[C@H](C)C[C@@H]1O InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1 (1S,2S,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol 156.27 1715097 BXGC0007528 p-Menthan-3-ol C10H20O NOOLISFMXDJSKH-UHFFFAOYSA-N CC(C)C1CCC(C)CC1O InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3 5-methyl-2-(propan-2-yl)cyclohexan-1-ol 156.27 1254 248162 CHEMBL256087 BXGC0007529 Ascaridole C10H16O2 MGYMHQJELJYRQS-UHFFFAOYSA-N CC(C)C12CCC(C)(OO1)C=C2 InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3 1-methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene 168.23 10545 CHEMBL467614 BXGC0007530 Folic acid C19H19N7O6 OVBPIULPVIDEAO-LBPRGKRZSA-N NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 (2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid 441.4 6037 DB00158 FOL 50367343 CHEMBL1622 BXGC0007531 Piperalol C15H24O3 MABZIKXHSLOMDZ-UHFFFAOYSA-N CC1C=C(C=O)C(CO)C(O)C2CC(C)(C)CC12 InChI=1S/C15H24O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7,9,11-14,17-18H,5-6,8H2,1-3H3 4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-1,2,3,3a,4,5,8,8a-octahydroazulene-6-carbaldehyde 252.35 14412873 BXGC0007532 3-Octen-1-ol C8H16O YDXQPTHHAPCTPP-AATRIKPKSA-N CCCC\C=C\CCO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5+ (3E)-oct-3-en-1-ol 128.21 5364475 BXGC0007533 Biotin C10H16N2O3S YBJHBAHKTGYVGT-UHFFFAOYSA-N OC(=O)CCCCC1SCC2NC(=O)NC12 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15) 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid 244.31 253 CHEMBL1527083 BXGC0007534 Brein C30H50O2 VJFLMYRRJUWADI-UHFFFAOYSA-N CC1CCC2(C)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,8-diol 442.72 12302049 BXGC0007535 5-Isopropyl-2-methylphenol C10H14O RECUKUPTGUEGMW-UHFFFAOYSA-N CC(C)C1=CC(O)=C(C)C=C1 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3 2-methyl-5-(propan-2-yl)phenol 150.22 10364 50240433 CHEMBL281202 BXGC0007536 Nomilinic acid C28H36O10 ZIKZPLSIAVHITA-UHFFFAOYSA-N CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC1(C)C(OC(=O)C3OC213)C1=COC=C1)C(C)(C)O InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32) 3-(acetyloxy)-3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,1?.02,?]pentadecan-6-yl]propanoic acid 532.58 131751863 BXGC0007537 Nomilin C28H34O9 KPDOJFFZKAUIOE-UHFFFAOYSA-N CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3 7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,?.02,?.012,1?]icosan-13-yl acetate 514.56 326240 BXGC0007538 Farnesal C15H24O YHRUHBBTQZKMEX-YFVJMOTDSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal 220.36 5280598 CHEMBL3120646 BXGC0007539 Armillyl orsellinate C23H30O6 WGPPXYYHVRWVLO-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C(O)C(CO)=C12 InChI=1S/C23H30O6/c1-11-5-12(25)6-16(26)18(11)21(28)29-17-9-23(4)15-8-22(2,3)7-13(15)20(27)14(10-24)19(17)23/h5-6,13,15,17,20,24-27H,7-10H2,1-4H3 4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 402.48 14707323 BXGC0007540 1-Methylguanine C12H14N10O2 XIUGXLYVSVNLRR-UHFFFAOYSA-N CN1C(N)=NC2=C(NC=N2)C1=O.CN1C(N)=NC2=C(N=CN2)C1=O InChI=1S/2C6H7N5O/c2*1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2*2H,1H3,(H2,7,10)(H,8,9) 2-amino-1-methyl-6,7-dihydro-1H-purin-6-one 330.31 BXGC0007541 Fenchone C10H16O LHXDLQBQYFFVNW-UHFFFAOYSA-N CC1(C)C2CCC(C)(C2)C1=O InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3 1,3,3-trimethylbicyclo[2.2.1]heptan-2-one 152.23 14525 CHEMBL2268554 BXGC0007542 11-Deoxoglycyrrhetinic acid C30H48O3 JZFSMVXQUWRSIW-BTJIZOSBSA-N [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1 (2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 456.7 12305517 50346605 CHEMBL487933 BXGC0007543 Taraxinic acid C15H18O4 KZWCOWFKXMTBRH-IMDCMVKOSA-N C\C1=C\C2OC(=O)C(=C)C2CC\C(=C/CC1)C(O)=O InChI=1S/C15H18O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,12-13H,2-4,6-7H2,1H3,(H,16,17)/b9-8-,11-5+ 10-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylic acid 262.3 BXGC0007544 Betulafolienetriol C30H52O3 PYXFVCFISTUSOO-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3 14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-5,16-diol 460.73 3800204 BXGC0007545 Ginsenoside Rd C48H82O18 RLDVZILFNVRJTL-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 947.15 432448 BXGC0007546 Armillane C23H32O7 XAJFXYLALLZDAD-UHFFFAOYSA-N CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O)C=C1O InChI=1S/C23H32O7/c1-11-5-12(17(26)6-16(11)25)20(28)30-18-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(18,22)29/h5-6,13-15,18-19,24-27,29H,7-10H2,1-4H3 2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-5-methylbenzoate 420.5 131751864 BXGC0007547 Naematolone C17H22O5 BBRNVDBLOTVLMB-VURMDHGXSA-N CC(=O)OC1\C=C(C)/C(=O)C(O)C2C(CC2(C)C)C(=C)C1=O InChI=1S/C17H22O5/c1-8-6-12(22-10(3)18)15(20)9(2)11-7-17(4,5)13(11)16(21)14(8)19/h6,11-13,16,21H,2,7H2,1,3-5H3/b8-6- (5Z)-8-hydroxy-6,10,10-trimethyl-2-methylidene-3,7-dioxobicyclo[7.2.0]undec-5-en-4-yl acetate 306.35 20839779 BXGC0007548 Esculentic acid (Diplazium) C30H48O5 JXSVIVRDWWRQRT-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(O)=O InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 488.7 296191 BXGC0007549 (+)-Menthone C10H18O NFLGAXVYCFJBMK-DTWKUNHWSA-N CC(C)[C@H]1CC[C@H](C)CC1=O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 (2R,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-one 154.25 443159 CHEMBL2268548 BXGC0007550 Lycopene C40H56 OAIJSZIZWZSQBC-GYZMGTAESA-N CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ (6E,8E,10E,12E,14Z,16Z,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene 536.89 446925 LYC CHEMBL501174 BXGC0007551 Valerenal C15H22O RJZWGDPBGWGJNU-CSKARUKUSA-N CC1CCC(\C=C(/C)C=O)C2=C(C)CCC12 InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+ (2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enal 218.33 12444654 BXGC0007552 (2Z,4E,6E)-2,4,6,10-Farnesatetraene C15H24 JEKGHHPMLRLCIW-VBVMRKNNSA-N C\C=C(/C)\C=C\C=C(\C)CCC=C(C)C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8-10,12H,7,11H2,1-5H3/b10-8+,14-6+,15-12- (2E,4E,6Z)-3,7,11-trimethyldodeca-2,4,6,10-tetraene 204.35 13717595 BXGC0007553 Liquiritic acid C30H46O4 MPDGHEJMBKOTSU-IDZWEYSVSA-N [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27+,28-,29+,30+/m0/s1 (2R,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 470.68 112111 BXGC0007554 Matricarin C17H20O5 QONYNSMAVSRIRD-UHFFFAOYSA-N CC1C2C(OC1=O)C1C(C)=CC(=O)C1=C(C)CC2OC(C)=O InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3 3,6,9-trimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate 304.34 627631 BXGC0007555 Desoxoglabrolide C30H46O3 HHQJBWYXBWOFJY-UHFFFAOYSA-N CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C1C2 InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3 11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,1?.0?,1?.0?,1?.0?,1?]tetracos-17-en-22-one 454.68 5257561 BXGC0007556 (E)-4,8-Dimethyl-1,3,7-nonatriene C11H18 LUKZREJJLWEWQM-YRNVUSSQSA-N CC(C)=CCC\C(C)=C\C=C InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+ (3E)-4,8-dimethylnona-1,3,7-triene 150.26 6427110 BXGC0007557 Fukinone C15H24O HMLGXKHWABZSIS-UHFFFAOYSA-N CC1CCCC2CC(=O)C(CC12C)=C(C)C InChI=1S/C15H24O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h11-12H,5-9H2,1-4H3 4a,5-dimethyl-3-(propan-2-ylidene)-decahydronaphthalen-2-one 220.35 12309917 BXGC0007558 beta-Costic acid C15H22O2 UJQGVDNQDFTTLZ-UHFFFAOYSA-N CC12CCCC(=C)C1CC(CC2)C(=C)C(O)=O InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17) 2-(4a-methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-enoic acid 234.33 12304100 BXGC0007559 gamma-Mangostin C23H24O6 VEZXFTKZUMARDU-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=CC(O)=C(O)C(CC=C(C)C)=C3C2=O)C=C1O InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 396.43 5464078 MKT 50241453 CHEMBL260553 BXGC0007560 alpha-Mangostin C24H26O6 GNRIZKKCNOBBMO-UHFFFAOYSA-N COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 410.46 5281650 MKS 50214969 CHEMBL323197 BXGC0007561 Ganoderenic acid E C30H40O8 UFIFFDILGAASQL-GXDHUFHOSA-N CC(CC(=O)\C=C(/C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(O)=O InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h10,15,17-19,25,32,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10+ (5E)-6-{9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid 528.63 131751865 BXGC0007562 alpha-Crocin C44H64O24 SEBIKDIMAPSUBY-WOPHWFRHSA-N C\C(\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1 bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 976.96 BXGC0007563 Piperdial C15H22O3 XXMVNOYKYOCDTD-UHFFFAOYSA-N CC1C=C(C=O)C(C=O)C(O)C2CC(C)(C)CC12 InChI=1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3 4-hydroxy-2,2,8-trimethyl-1,2,3,3a,4,5,8,8a-octahydroazulene-5,6-dicarbaldehyde 250.33 3508640 BXGC0007564 (R)-alpha-Terpineol C10H18O WUOACPNHFRMFPN-VIFPVBQESA-N CC1=CC[C@@H](CC1)C(C)(C)O InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1 2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol 154.25 442501 BXGC0007565 (2S,4R)-p-Mentha-1(7),5-dien-2-ol acetate C12H18O2 FOSCFYGDBSMRFI-UHFFFAOYSA-N CC(C)C1CC(OC(C)=O)C(=C)C=C1 InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-6,8,11-12H,3,7H2,1-2,4H3 2-methylidene-5-(propan-2-yl)cyclohex-3-en-1-yl acetate 194.27 101413668 BXGC0007566 S-Japonin C19H28O3S HDHDUJDLKYTRAS-VOTSOKGWSA-N CS\C=C\C(=O)OC1CC(C)C2(C)CC(=C(C)C)C(=O)CC2C1 InChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-7-23-5/h6-7,13-15H,8-11H2,1-5H3/b7-6+ 4,4a-dimethyl-7-oxo-6-(propan-2-ylidene)-decahydronaphthalen-2-yl (2E)-3-(methylsulfanyl)prop-2-enoate 336.49 131751866 BXGC0007567 Schleicherastatin 2 C30H52O3 GDNMTUAJVKFDCM-UHFFFAOYSA-N CCC(CC(O)C(C)C1CCC2C3C(OC)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C30H52O3/c1-8-20(18(2)3)15-26(32)19(4)23-9-10-24-28-25(12-14-30(23,24)6)29(5)13-11-22(31)16-21(29)17-27(28)33-7/h17-20,22-28,31-32H,8-16H2,1-7H3 14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-9-methoxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 460.73 85089354 BXGC0007568 Schleicherastatin 5 C29H48O3 XWLHFTUCQDCSTJ-UHFFFAOYSA-N CCC(CC(O)C(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1=CC3=O)C(C)C InChI=1S/C29H48O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-25,27,30-31H,7-15H2,1-6H3 14-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-9-one 444.69 73105735 BXGC0007569 Thellungianin G C15H20O4 VXWVNVFBEJTTKA-UHFFFAOYSA-N CCC(C)C(=O)OC1=C(C=C(OC)C=C1)C1OC1C InChI=1S/C15H20O4/c1-5-9(2)15(16)19-13-7-6-11(17-4)8-12(13)14-10(3)18-14/h6-10,14H,5H2,1-4H3 4-methoxy-2-(3-methyloxiran-2-yl)phenyl 2-methylbutanoate 264.32 545130 BXGC0007570 psi-Taraxasteryl acetate C32H52O2 DYTVUYVLJDSMFA-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC=C1C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h12,21,23-27H,10-11,13-19H2,1-9H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate 468.75 13970053 BXGC0007571 19-Dehydroursolic acid C30H46O3 HKJOHXSLBNLQHF-UHFFFAOYSA-N CC1=C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1)C(O)=O InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,21-24,31H,9-17H2,1-7H3,(H,32,33) 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acid 454.68 12315243 BXGC0007572 gamma-Taraxasterol C30H50O NGFFRJBGMSPDMS-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC=C1C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol 426.72 604983 BXGC0007573 alpha-Selinene C15H24 OZQAPQSEYFAMCY-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCC=C(C)C2C1 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3 4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene 204.35 10123 BXGC0007574 Shyobunol C15H26O WOULTTPZJDSDEI-UHFFFAOYSA-N CC(C)C1CCC(C)(C=C)C(C1O)C(C)=C InChI=1S/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3 3-ethenyl-3-methyl-2-(prop-1-en-2-yl)-6-(propan-2-yl)cyclohexan-1-ol 222.37 520758 BXGC0007575 Epirosmanol C20H26O5 LCAZOMIGFDQMNC-UHFFFAOYSA-N CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3 3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.01,1?.02,?]hexadeca-2(7),3,5-trien-15-one 346.42 9884612 BXGC0007576 7-Methylrosmanol C21H28O5 XNPVHIQPSAZTLC-UHFFFAOYSA-N COC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3 3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.01,1?.02,?]hexadeca-2,4,6-trien-15-one 360.44 9950773 BXGC0007577 7-Ethylrosmanol C22H30O5 HEUIVINVBVPWCU-UHFFFAOYSA-N CCOC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3 8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.01,1?.02,?]hexadeca-2,4,6-trien-15-one 374.47 500133 BXGC0007578 Lactucin C15H16O5 VJQAFLAZRVKAKM-UHFFFAOYSA-N CC1=C2C(C3OC(=O)C(=C)C3C(O)C1)C(CO)=CC2=O InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3 4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 276.29 3756497 BXGC0007579 beta-Elemene C15H24 OPFTUNCRGUEPRZ-QLFBSQMISA-N CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1 (1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane 204.35 6918391 CHEMBL448502 BXGC0007580 gamma-Taraxasterone C30H48O CJRZLPSJKBMUPM-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC=C1C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-23,25H,9-10,12-18H2,1-8H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one 424.7 131751867 BXGC0007581 (R)-Citronellal C10H18O NEHNMFOYXAPHSD-SNVBAGLBSA-N C[C@H](CCC=C(C)C)CC=O InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1 (3R)-3,7-dimethyloct-6-enal 154.25 75427 CHEMBL1081721 BXGC0007582 Momordicoside G C37H60O8 MQGABSJZVJOSCX-OQLLNIDSSA-N COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+ 2-(hydroxymethyl)-6-({8-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-2-en-16-yl}oxy)oxane-3,4,5-triol 632.87 131751868 BXGC0007583 Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate C16H26O8 IVWJMPAYYVHQPT-TWGQIWQCSA-N C\C(=C\CCC(C)(O)C=C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H26O8/c1-4-16(3,22)7-5-6-9(2)14(21)24-15-13(20)12(19)11(18)10(8-17)23-15/h4,6,10-13,15,17-20,22H,1,5,7-8H2,2-3H3/b9-6- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoate 346.37 131751869 BXGC0007584 Faradiol C30H50O2 BNHIQKVOPNHQKO-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC=C1C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8-diol 442.72 634598 BXGC0007585 Aubergenone C15H24O2 MSSWKGZMPUXALD-UHFFFAOYSA-N CC1C2CC(CCC2(C)C=CC1=O)C(C)(C)O InChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,10-12,17H,5,7,9H2,1-4H3 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one 236.35 15601417 BXGC0007586 Lactupicrin C23H22O7 UMVSOHBRAQTGQI-UHFFFAOYSA-N CC1=C2C(C3OC(=O)C(=C)C3C(C1)OC(=O)CC1=CC=C(O)C=C1)C(CO)=CC2=O InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3 9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate 410.42 3482908 BXGC0007587 Dihydronepetalactone C10H16O2 LSRNBGXEEKNZHN-UHFFFAOYSA-N CC1CCC2C1C(=O)OCC2C InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3 4,7-dimethyl-octahydrocyclopenta[c]pyran-1-one 168.23 519465 BXGC0007588 Genipin C11H14O5 AZKVWQKMDGGDSV-UHFFFAOYSA-N COC(=O)C1=COC(O)C2C1CC=C2CO InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3 methyl 1-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate 226.23 23340 BXGC0007589 Gibberellin A5 C19H22O5 ZOWHLBOPCIHIHW-UHFFFAOYSA-N CC12C=CCC3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21) 5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-12-ene-9-carboxylic acid 330.38 BXGC0007590 Lucidone B C24H32O5 AJULRUMEMZKBQI-UHFFFAOYSA-N CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C24H32O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16,26H,7-11H2,1-6H3 14-acetyl-9-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-ene-5,12,17-trione 400.51 14109411 BXGC0007591 Furanoeremophilane C15H22O LCYZOSVRKHROOX-UHFFFAOYSA-N CC1CCCC2CC3=C(CC12C)C(C)=CO3 InChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan 218.33 5317426 BXGC0007592 Taraxasterol acetate C32H52O2 SFEUTIOWNUGQMZ-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl acetate 468.75 344468 BXGC0007593 Taraxasterol palmitate C46H80O2 DXQGVZZURAURRK-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(=C)CCC4(C)CCC32C)C1(C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-yl hexadecanoate 665.13 BXGC0007594 Rubixanthin C40H56O ABTRFGSPYXCGMR-AXXBKCDFSA-N CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t3 (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 552.89 5281252 BXGC0007595 Citronellic acid C10H18O2 GJWSUKYXUMVMGX-UHFFFAOYSA-N CC(CCC=C(C)C)CC(O)=O InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12) 3,7-dimethyloct-6-enoic acid 170.25 10402 CHEMBL2288023 BXGC0007596 Solanesol C45H74O AFPLNGZPBSKHHQ-BMFMUVIZSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)=CCC\C(C)=C\CCC(C)=CCC\C(C)=C\CCC(C)=CCO InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29 (6E,14E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol 631.07 BXGC0007597 p-Menth-1-en-3-ol C10H18O HPOHAUWWDDPHRS-UHFFFAOYSA-N CC(C)C1CCC(C)=CC1O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3 3-methyl-6-(propan-2-yl)cyclohex-2-en-1-ol 154.25 10282 BXGC0007598 (E)-3-(Tetrahydro-5,5-dimethyl-2-furanyl)-2-buten-1-ol C10H18O2 MCCVCDVTCCDPLO-YVMONPNESA-N C\C(=C\CO)C1CCC(C)(C)O1 InChI=1S/C10H18O2/c1-8(5-7-11)9-4-6-10(2,3)12-9/h5,9,11H,4,6-7H2,1-3H3/b8-5- (2Z)-3-(5,5-dimethyloxolan-2-yl)but-2-en-1-ol 170.25 131751871 BXGC0007599 Dihydrocapsenone C15H24O2 SNEXDCBPEIQRSH-UHFFFAOYSA-N CC1C(O)CC(=O)C2CCC(CC12C)C(C)=C InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h10-13,16H,1,5-8H2,2-4H3 3-hydroxy-4,4a-dimethyl-6-(prop-1-en-2-yl)-decahydronaphthalen-1-one 236.35 BXGC0007600 Deacetylisovaltrate C20H28O7 XIQPIDYOUNZVOS-UHFFFAOYSA-N CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O)C21CO1 InChI=1S/C20H28O7/c1-11(2)5-16(22)24-8-13-9-25-19(27-17(23)6-12(3)4)18-14(13)7-15(21)20(18)10-26-20/h7,9,11-12,15,18-19,21H,5-6,8,10H2,1-4H3 6-hydroxy-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-methylbutanoate 380.43 131751872 BXGC0007601 1,8-Cineole C10H18O WEEGYLXZBRQIMU-UHFFFAOYSA-N CC12CCC(CC1)C(C)(C)O2 InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane 154.25 2758 53430 CHEMBL485259 BXGC0007602 Citronellal C10H18O NEHNMFOYXAPHSD-UHFFFAOYSA-N CC(CCC=C(C)C)CC=O InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 3,7-dimethyloct-6-enal 154.25 7794 CHEMBL447944 BXGC0007603 (23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione C29H44O5 IPZHIWYVRSTEKX-UHFFFAOYSA-N CCC(O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(=O)C(C)(CO)C2CC4)O1 InChI=1S/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,20-22,30-31H,7-16H2,1-6H3 6'-(hydroxymethyl)-5-(1-hydroxypropyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,?.011,1?]heptadecan]-1'(10')-ene-5',12'-dione 472.66 131751873 BXGC0007604 Lucidone A C24H34O5 NKQOQQOOZLPVEV-UHFFFAOYSA-N CC(=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C24H34O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16-17,26,28H,7-11H2,1-6H3 14-acetyl-5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-ene-12,17-dione 402.52 14109413 BXGC0007605 Asterosterol C26H42O PISAKMAGVQHRRZ-SREVYHEPSA-N CC(C)\C=C/C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C InChI=1S/C26H42O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-7,9,17-20,22-24,27H,8,10-16H2,1-5H3/b7-6- 2,15-dimethyl-14-[(3Z)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 370.61 131751874 BXGC0007606 Cucurbitacin E C32H44O8 NDYMQXYDSVBNLL-OUKQBFOZSA-N CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+ (3E)-6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadeca-3,7-dien-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate 556.69 5353547 BXGC0007607 Armillyl everninate C24H32O6 KIBURFBDQVFUHO-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)=C23)C(C)=C1 InChI=1S/C24H32O6/c1-12-6-13(29-5)7-17(26)19(12)22(28)30-18-10-24(4)16-9-23(2,3)8-14(16)21(27)15(11-25)20(18)24/h6-7,14,16,18,21,25-27H,8-11H2,1-5H3 4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 416.51 78173439 BXGC0007608 (R)-alpha-Phellandrene C10H16 OGLDWXZKYODSOB-SNVBAGLBSA-N [H][C@@]1(CC=C(C)C=C1)C(C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1 (5R)-2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene 136.23 442482 CHEMBL455041 BXGC0007609 Fasciculol C C30H52O6 YRXIDKUVBPMNRA-UHFFFAOYSA-N CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3 InChI=1S/C30H52O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-25,31-36H,8-16H2,1-7H3 2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-ene-4,5,16-triol 508.73 14506473 BXGC0007610 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide C22H30O4 BMUVJFGCCPHXOJ-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1C(C)C)C1CC3C(C)(C)CCCC23C(=O)O1 InChI=1S/C22H30O4/c1-12(2)13-10-14-15-11-16-21(3,4)8-7-9-22(16,20(23)26-15)17(14)19(25-6)18(13)24-5/h10,12,15-16H,7-9,11H2,1-6H3 3,4-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.01,1?.02,?]hexadeca-2(7),3,5-trien-15-one 358.47 14379074 BXGC0007611 Ginsenoside A2 C42H72O14 YURJSTAIMNSZAE-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3 2-{[2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 801.01 432116 BXGC0007612 Obacunone C26H30O7 MAYJEFRPIKEYBL-UHFFFAOYSA-N CC12CCC3C4(C)C=CC(=O)OC(C)(C)C4CC(=O)C3(C)C11OC1C(=O)OC2C1=COC=C1 InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3 7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,?.02,?.012,1?]icos-13-ene-5,15,20-trione 454.51 500031 BXGC0007613 5'-O-Methylmelledonal C24H30O8 PETDNGRBYPTDNI-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(C=O)C23O)C(C)=C1 InChI=1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3 3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 446.49 78173128 BXGC0007614 (E)-6,10-Dimethyl-9-methylene-5-undecen-2-one C14H24O GVHYGHSXSIDTDI-KPKJPENVSA-N CC(C)C(=C)CC\C(C)=C\CCC(C)=O InChI=1S/C14H24O/c1-11(2)13(4)10-9-12(3)7-6-8-14(5)15/h7,11H,4,6,8-10H2,1-3,5H3/b12-7+ (5E)-6,10-dimethyl-9-methylideneundec-5-en-2-one 208.34 5318635 BXGC0007615 Cyclocalamin C27H34O9 QZEZEIDFGQZYKE-UHFFFAOYSA-N COC(=O)CC1OC(C)(C)C2C(=O)C(O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3 methyl 2-[7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,?.02,?.012,1?]octadecan-13-yl]acetate 502.55 13857944 BXGC0007616 13-Hydroxy-5'-O-methylmelledonal C24H30O9 GEZFFZYSQRTAPC-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(CO)CC4(O)C=C(C=O)C23O)C(C)=C1 InChI=1S/C24H30O9/c1-12-5-14(32-4)6-15(27)17(12)20(29)33-16-8-22(3)18-19(28)21(2,11-26)10-23(18,30)7-13(9-25)24(16,22)31/h5-7,9,16,18-19,26-28,30-31H,8,10-11H2,1-4H3 3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 462.49 131751876 BXGC0007617 Melledonal A C23H28O8 BYWJNFQCWYEWHX-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(C=O)C12O InChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3 3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 432.46 71317586 BXGC0007618 11,13-Dihydrotaraxinic acid glucosyl ester C21H30O9 GHCVBVCIPFPICQ-RYCRGVOFSA-N CC1[C@@H]2CCC(=CCC\C(C)=C\[C@H]2OC1=O)C(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O InChI=1S/C21H30O9/c1-10-4-3-5-12(6-7-13-11(2)19(25)28-14(13)8-10)20(26)30-18-16(23)15(9-22)29-21(27)17(18)24/h5,8,11,13-18,21-24,27H,3-4,6-7,9H2,1-2H3/b10-8+,12-5+/t11?,13-,14+,15+,16+,17+,18-,21+/m0/s1 (2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl (3aS,11aS)-3,10-dimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate 426.46 131751877 BXGC0007619 Rosifoliol C15H26O SRHDLIDOZXPROB-UHFFFAOYSA-N CC1CCCC2(C)CCC(C=C12)C(C)(C)O InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-12,16H,5-9H2,1-4H3 2-(4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl)propan-2-ol 222.37 527256 BXGC0007620 alpha-Rotunol C15H22O2 WDFLKCAWQQMJCA-UHFFFAOYSA-N CC(=C)C1CCC2(C)CC(=O)C=C(C)C2(O)C1 InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3 4a-hydroxy-4,8a-dimethyl-6-(prop-1-en-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one 234.33 12315078 BXGC0007621 Hexathiepane CH2S6 JMYWPEQXUQGQNF-UHFFFAOYSA-N C1SSSSSS1 InChI=1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2 1,2,3,4,5,6-hexathiepane 206.42 87012 BXGC0007622 Oleuropein C25H32O13 RFWGABANNQMHMZ-WLFYAOHHSA-N [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1 methyl (2S,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 540.51 6325757 BXGC0007623 Myristicin C11H12O3 BNWJOHGLIBDBOB-UHFFFAOYSA-N COC1=CC(CC=C)=CC2=C1OCO2 InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3 4-methoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole 192.21 4276 CHEMBL481044 BXGC0007624 (10R,11R)-Pterosin L C15H20O4 OOAFRMHKOSBPID-UHFFFAOYSA-N CC1=CC2=C(C(=O)C(C)(CO)C2O)C(C)=C1CCO InChI=1S/C15H20O4/c1-8-6-11-12(9(2)10(8)4-5-16)14(19)15(3,7-17)13(11)18/h6,13,16-18H,4-5,7H2,1-3H3 3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one 264.32 5320788 BXGC0007625 Myrianthic acid C30H48O6 YCOKATFNRPZIIU-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35) 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 504.7 14055735 BXGC0007626 Mesuagin C24H22O5 SVCPILBFQWTZFW-UHFFFAOYSA-N CC(C)C(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3 5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenyl-2H,8H-pyrano[2,3-f]chromen-2-one 390.43 5319380 CHEMBL198546 BXGC0007627 (Z)-13-Hexadecenoic acid C16H30O2 UFRASUJYZLLIJC-ARJAWSKDSA-N CC\C=C/CCCCCCCCCCCC(O)=O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4H,2,5-15H2,1H3,(H,17,18)/b4-3- (13Z)-hexadec-13-enoic acid 254.41 5312416 CHEMBL2171114 BXGC0007628 Hericenone A C19H22O5 IDSCVDJWBRGNKG-LFYBBSHMSA-N COC1=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C2COC(=O)C2=C1 InChI=1S/C19H22O5/c1-11(2)7-13(20)8-12(3)5-6-14-17(23-4)9-15-16(18(14)21)10-24-19(15)22/h5,7,9,21H,6,8,10H2,1-4H3/b12-5+ 5-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-4-hydroxy-6-methoxy-1,3-dihydro-2-benzofuran-1-one 330.38 11782478 BXGC0007629 Benzaldehyde C7H6O HUMNYLRZRPPJDN-UHFFFAOYSA-N O=CC1=CC=CC=C1 InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H benzaldehyde 106.12 240 HBX 60953 CHEMBL15972 BXGC0007630 (E)-2-O-Cinnamoyl-beta-D-glucopyranose C15H18O7 POOVYWIYTSHEES-VOTSOKGWSA-N OCC1OC(O)C(OC(=O)\C=C\C2=CC=CC=C2)C(O)C1O InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+ 2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate 310.3 14345566 BXGC0007631 11-Hydroxy-9-tridecenoic acid C13H24O3 NSVPCFNUUARRKL-CSKARUKUSA-N CCC(O)\C=C\CCCCCCCC(O)=O InChI=1S/C13H24O3/c1-2-12(14)10-8-6-4-3-5-7-9-11-13(15)16/h8,10,12,14H,2-7,9,11H2,1H3,(H,15,16)/b10-8+ (9E)-11-hydroxytridec-9-enoic acid 228.33 5318367 BXGC0007632 2'-Hydroxyisoorientin C21H20O12 VGWBNVOKYXNHPW-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2O)C=C1O InChI=1S/C21H20O12/c22-5-14-17(28)19(30)20(31)21(33-14)16-11(27)4-13-15(18(16)29)10(26)3-12(32-13)6-1-8(24)9(25)2-7(6)23/h1-4,14,17,19-25,27-31H,5H2 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one 464.38 74977759 BXGC0007633 Melledonol C23H30O8 VWIPRLLXWTUBOM-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(O)C(C)(C)CC3(O)C=C(CO)C12O InChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3 2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 434.48 75224910 BXGC0007634 Ganoderic acid L C30H46O8 RZBILUATLYXZLI-UHFFFAOYSA-N CC(CC(=O)CC(C)(O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(O)=O InChI=1S/C30H46O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-22,32,34-35,38H,8-14H2,1-7H3,(H,36,37) 6-hydroxy-2-methyl-4-oxo-6-{5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}heptanoic acid 534.68 131751878 BXGC0007635 Isoglabrolide C30H44O4 NCFVZZZXSIOSQB-UHFFFAOYSA-N CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2 InChI=1S/C30H44O4/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3)17-30(20,26)34-23(25)33/h16,19,21-22,32H,8-15,17H2,1-7H3 9-hydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,1?.02,1?.0?,1?.0?,11]tetracos-2-ene-4,22-dione 468.67 15559941 BXGC0007636 Germacrenone C15H26O2 DWMJDYZSFOSGLA-WDZFZDKYSA-N CC1CCC(CC\C(C)=C/CC1=O)C(C)(C)O InChI=1S/C15H26O2/c1-11-5-8-13(15(3,4)17)9-7-12(2)14(16)10-6-11/h6,12-13,17H,5,7-10H2,1-4H3/b11-6- (3Z)-7-(2-hydroxypropan-2-yl)-4,10-dimethylcyclodec-3-en-1-one 238.37 90477896 BXGC0007637 Tyromycic acid C30H44O3 AQUHIKXTCOSRFY-KEBDBYFISA-N CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+ (2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl}hept-2-enoic acid 452.67 12444570 BXGC0007638 Grosheimin C15H18O4 YGMIBVIKXJJQQJ-UHFFFAOYSA-N CC1C2C3OC(=O)C(=C)C3C(O)CC(=C)C2CC1=O InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3 4-hydroxy-9-methyl-3,6-dimethylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione 262.3 99967 CHEMBL1968792 BXGC0007639 Germacrone 4,5-epoxide C15H22O2 DWGVRYKQVZGSIB-WDZFZDKYSA-N CC(C)=C1CC2OC2(C)CC\C=C(C)/CC1=O InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/b11-6- (6Z)-6,10-dimethyl-3-(propan-2-ylidene)-11-oxabicyclo[8.1.0]undec-6-en-4-one 234.33 13922652 BXGC0007640 Lucidenic acid K C27H36O7 NCGJGPSWDDQPKM-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C27H36O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-14,16,23,34H,7-12H2,1-6H3,(H,31,32) 4-{16-hydroxy-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}pentanoic acid 472.57 131751879 BXGC0007641 Oryzanol A C40H58O4 FODTZLFLDFKIQH-GHRIWEEISA-N COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCC=C(C)C)=CC=C1O InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+ 7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 602.89 12313778 BXGC0007642 Ginsenoside Rb1 C54H92O23 GZYPWOGIYAIIPV-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(2 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymeth 1109.29 432524 BXGC0007643 Elaterinide C38H54O13 QKEJRKXVLGOJMB-OUKQBFOZSA-N CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+ (3E)-6-hydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadeca-3,7-dien-14-yl)-2-methyl-5-oxohept-3-en-2-yl acetate 718.83 5901827 BXGC0007644 (Z)-4-Methoxy-6-(1-propenyl)-1,3-benzodioxole C11H12O3 DHUZAAUGHUHIDS-ARJAWSKDSA-N COC1=C2OCOC2=CC(\C=C/C)=C1 InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3-6H,7H2,1-2H3/b4-3- 4-methoxy-6-[(1Z)-prop-1-en-1-yl]-2H-1,3-benzodioxole 192.21 91748544 BXGC0007645 20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid C30H40O8 QXAZRJVLUHRKJT-UHFFFAOYSA-N CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(O)=O InChI=1S/C30H40O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,19-20,38H,8-14H2,1-7H3,(H,36,37) 6-hydroxy-2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}heptanoic acid 528.63 131751880 BXGC0007646 Lactaroviolin C15H14O PUEUPUYRYIOTKZ-UHFFFAOYSA-N CC(=C)C1=CC2=C(C=O)C=CC2=C(C)C=C1 InChI=1S/C15H14O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-9H,1H2,2-3H3 4-methyl-7-(prop-1-en-2-yl)azulene-1-carbaldehyde 210.27 123595 BXGC0007647 Robustocin C35H62O5 XINHKDZHJWEKBB-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCC2=CC(C)OC2=O)O1 InChI=1S/C35H62O5/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(36)32-25-26-34(40-32)33-24-23-30(39-33)21-18-15-13-14-17-20-29-27-28(2)38-35(29)37/h27-28,30-34,36H,3-26H2,1-2H3 3-(7-{5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl}heptyl)-5-methyl-2,5-dihydrofuran-2-one 562.86 131751881 BXGC0007648 Pyrohyperforin C35H50O4 FSQFBVMRHUNWAT-UHFFFAOYSA-N CC(C)C(=O)C12C(=O)C3=C(OC(C)(C)C=C3)C(CC=C(C)C)(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O InChI=1S/C35H50O4/c1-22(2)13-12-18-33(11)26(15-14-23(3)4)21-34(20-16-24(5)6)30-27(17-19-32(9,10)39-30)29(37)35(33,31(34)38)28(36)25(7)8/h13-14,16-17,19,25-26H,12,15,18,20-21H2,1-11H3 4,4,10-trimethyl-1,11-bis(3-methylbut-2-en-1-yl)-10-(4-methylpent-3-en-1-yl)-9-(2-methylpropanoyl)-3-oxatricyclo[7.3.1.02,?]trideca-2(7),5-diene-8,13-dione 534.77 73808497 BXGC0007649 Muricatenol C37H68O6 KQTROLJZWNACJT-VKAVYKQESA-N CCCCCCCCCCCCCCCC(O)C(O)CC\C=C/CCCC(O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H68O6/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-27-35(40)36(41)28-23-17-14-15-19-24-33(38)25-20-18-21-26-34(39)30-32-29-31(2)43-37(32)42/h14,17,29,31,33-36,38-41H,3-13,15-16,18-28,30H2,1-2H3/b17-14- 5-methyl-3-[(12Z)-2,8,16,17-tetrahydroxydotriacont-12-en-1-yl]-2,5-dihydrofuran-2-one 608.93 131751882 BXGC0007650 Enokipodin B C15H18O3 ZDVNWZXSNSTHPK-UHFFFAOYSA-N CC1=CC(=O)C(=CC1=O)C1(C)CC(=O)CC1(C)C InChI=1S/C15H18O3/c1-9-5-13(18)11(6-12(9)17)15(4)8-10(16)7-14(15,2)3/h5-6H,7-8H2,1-4H3 2-methyl-5-(1,2,2-trimethyl-4-oxocyclopentyl)cyclohexa-2,5-diene-1,4-dione 246.3 11680353 BXGC0007651 Enokipodin A C15H20O3 KANVQRLDTGOSBL-UHFFFAOYSA-N CC1=CC2=C(C=C1O)C1(C)CCC(O)(O2)C1(C)C InChI=1S/C15H20O3/c1-9-7-12-10(8-11(9)16)14(4)5-6-15(17,18-12)13(14,2)3/h7-8,16-17H,5-6H2,1-4H3 1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,?]dodeca-2(7),3,5-triene-4,9-diol 248.32 21578749 BXGC0007652 Phyllanthusol B C35H49NO18 OFMUQXHBRUAVAD-UHFFFAOYSA-N CC1COC2(CC1OC(=O)C1=CC=CC=C1)OC1CC(CC(O)C1(O)C2O)C(=O)OC1CC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1NC(C)=O InChI=1S/C35H49NO18/c1-14-13-49-34(11-20(14)51-30(45)16-6-4-3-5-7-16)33(47)35(48)22(40)8-17(9-23(35)54-34)31(46)50-19-10-18(39)25(41)28(44)29(19)53-32-24(36-15(2)38)27(43)26(42)21(12-37)52-32/h3-7,14,17-29,32-33,37,39-44,47-48H,8-13H2,1-2H3,(H,36,38) 2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 4'-(benzoyloxy)-3,3a,4-trihydroxy-5'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylate 771.76 85165781 BXGC0007653 Quadranguloside C54H90O23 LDXZNQGPXSJOLI-VAPIAZESSA-N C\C(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=C\CCC(CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C4(C)C InChI=1S/C54H90O23/c1-24(20-70-46-44(68)40(64)36(60)29(75-46)21-71-47-42(66)38(62)34(58)27(18-56)73-47)7-6-8-25(17-55)26-11-13-52(5)32-10-9-31-50(2,3)33(12-14-53(31)23-54(32,53)16-15-51(26,52)4)77-49-45(69)41(65)37(61)30(76-49)22-72-48-43(67)39(63)35(59)2 2-{[(2Z)-7-hydroxy-2-methyl-6-(7,7,12,16-tetramethyl-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl)hept-2-en-1-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethy 1107.28 131751883 BXGC0007654 Alantolactone C15H20O2 PXOYOCNNSUAQNS-UHFFFAOYSA-N CC1CCCC2(C)CC3OC(=O)C(=C)C3C=C12 InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3 5,8a-dimethyl-3-methylidene-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 232.32 327378 CHEMBL8831 BXGC0007655 Lucidenic acid H C27H40O7 FWZRMYARQHUFQY-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1CC3O InChI=1S/C27H40O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h14-16,18-19,28-29,31H,6-13H2,1-5H3,(H,33,34) 4-[5,9-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]pentanoic acid 476.6 14109387 BXGC0007656 Glaucarubol 15-O-beta-D-glucopyranoside C26H38O13 LEELVKKBWHNOAU-UHFFFAOYSA-N CC1C(O)C2(O)OCC34C2C2(C)C(O)C(O)C=C(C)C2CC3OC(=O)C(OC2OC(CO)C(O)C(O)C2O)C14 InChI=1S/C26H38O13/c1-8-4-11(28)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)18(21(34)38-13)39-22-17(31)16(30)15(29)12(6-27)37-22/h4,9-20,22-23,27-33,35H,5-7H2,1-3H3 4,5,16,17-tetrahydroxy-6,14,18-trimethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,10-dioxapentacyclo[9.8.0.01,?.0?,1?.013,1?]nonadec-14-en-9-one 558.57 435280 BXGC0007657 Cedrol C15H26O SVURIXNDRWRAFU-UHFFFAOYSA-N CC1CCC2C(C)(C)C3CC12CCC3(C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3 2,6,6,8-tetramethyltricyclo[5.3.1.01,?]undecan-8-ol 222.37 522667 CHEMBL4303418 BXGC0007658 Cyclolaudenol C31H52O IXHACUTUTOCSJE-UHFFFAOYSA-N CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3 15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 440.74 550205 BXGC0007659 Pomonic acid C30H46O4 KQTSQSVDAUIWJH-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33) 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 470.68 12314449 BXGC0007660 beta-Farnesene C15H24 JSNRRGGBADWTMC-QINSGFPZSA-N CC(C)=CCC\C(C)=C/CCC(=C)C=C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12- (6Z)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene 204.35 5317319 BXGC0007661 (E)-2-Nonen-4-one C9H16O WTAYWTBOEQYGOG-DAXSKMNVSA-N CCCCCC(=O)\C=C/C InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3/b7-4- (2Z)-non-2-en-4-one 140.22 12409826 BXGC0007662 Momordicoside L C36H58O9 BOHOBTRHAFBJOW-MDWZMJQESA-N CC(C\C=C\C(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O InChI=1S/C36H58O9/c1-20(9-8-13-32(2,3)43)21-12-14-35(7)30-24(44-31-29(42)28(41)27(40)25(18-37)45-31)17-23-22(10-11-26(39)33(23,4)5)36(30,19-38)16-15-34(21,35)6/h8,13,17,19-22,24-31,37,39-43H,9-12,14-16,18H2,1-7H3/b13-8+ 5-hydroxy-14-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-1-carbaldehyde 634.84 14807338 BXGC0007663 Corchorifatty acid F C18H32O5 MKYUCBXUUSZMQB-MKZMYESJSA-N CC\C=C/CC(O)C(O)\C=C\C(O)CCCCCCCC(O)=O InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+ (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid 328.44 44559173 CHEMBL469620 BXGC0007664 Taraxasterol C30H50O XWMMEBCFHUKHEX-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1=C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-ol 426.72 610148 BXGC0007665 Limonin C26H30O8 KBDSLGBFQAGHBE-UHFFFAOYSA-N CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3 19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,?.02,1?.01?,1?.01?,2?]docosane-5,12,17-trione 470.51 235284 CHEMBL2004366 BXGC0007666 Pyrrole C4H5N KAESVJOAVNADME-UHFFFAOYSA-N N1C=CC=C1 InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H 1H-pyrrole 67.09 8027 CHEMBL16225 BXGC0007667 4-(1-Methylethenyl)benzaldehyde C10H10O IRWAASJGTLXGMV-UHFFFAOYSA-N CC(=C)C1=CC=C(C=O)C=C1 InChI=1S/C10H10O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-7H,1H2,2H3 4-(prop-1-en-2-yl)benzaldehyde 146.19 14597914 BXGC0007668 (+)-Syringaresinol C22H26O8 KOWMJRJXZMEZLD-HCIHMXRSSA-N [H][C@]12CO[C@H](C3=CC(OC)=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1 4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol 418.44 443023 50349826 CHEMBL361362 BXGC0007669 8-Nonen-2-one C9H16O OIFXLYCBBBXCIB-UHFFFAOYSA-N CC(=O)CCCCCC=C InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h3H,1,4-8H2,2H3 non-8-en-2-one 140.22 21108 BXGC0007670 1-Nonen-4-one C9H16O WDBHYTAEQAWRCQ-UHFFFAOYSA-N CCCCCC(=O)CC=C InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4H,2-3,5-8H2,1H3 non-1-en-4-one 140.22 6428774 BXGC0007671 Pseudouridine C C9H12N2O6 PTJWIQPHWPFNBW-UHFFFAOYSA-N OCC1OC(C(O)C1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16) 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione 244.2 294335 BXGC0007672 Violaxanthin C40H56O4 SZCBXWMUOPQSOX-DKLMTRRASA-N C\C(\C=C\C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ (1R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 600.87 6384269 BXGC0007673 Cryptone C9H14O AANMVENRNJYEMK-UHFFFAOYSA-N CC(C)C1CCC(=O)C=C1 InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3 4-(propan-2-yl)cyclohex-2-en-1-one 138.21 92780 BXGC0007674 gamma-Taraxastane-3,20-diol C30H52O2 FDNWHCZIHBJRLP-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O InChI=1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3 1,2,4a,6a,6b,9,9,12a-octamethyl-docosahydropicene-2,10-diol 444.73 14313597 BXGC0007675 Pyridine C5H5N JUJWROOIHBZHMG-UHFFFAOYSA-N C1=CC=NC=C1 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H pyridine 79.1 1049 0PY 50176909 CHEMBL266158 BXGC0007676 Rheochrysin C22H22O10 POMKXWCJRHNLRP-DQMLXFRHSA-N COC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1 InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1 1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 446.4 168938 CHEMBL518860 BXGC0007677 Isoalantolactone C15H20O2 CVUANYCQTOGILD-UHFFFAOYSA-N CC12CCCC(=C)C1CC1C(C2)OC(=O)C1=C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3 8a-methyl-3,5-dimethylidene-dodecahydronaphtho[2,3-b]furan-2-one 232.32 605266 BXGC0007678 Dihydroisoalantolactone C15H22O2 YYJRTJYCOMIDIC-UHFFFAOYSA-N CC1C2CC3C(=C)CCCC3(C)CC2OC1=O InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3 3,8a-dimethyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one 234.33 5104810 BXGC0007679 Squamone C35H62O7 PAFMHAFYJMTISR-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(=O)CCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3 5-{11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]-5-oxoundecyl}-3-(2-oxopropyl)oxolan-2-one 594.86 130901 BXGC0007680 Mulberrofuran T C44H44O9 XMXZFZDVDCIFKB-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC2=C1OC(=C2)C1=CC(O)=C(C2C=C(C)CC(C2C(=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C2=C(O)C=C(O)C=C2)C(O)=C1 InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol 716.81 14583334 BXGC0007681 Kuwanol E C39H38O9 HGFWVFTZYRJFRI-AATRIKPKSA-N CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=C(\C=C\C3=C(O)C=C(O)C=C3)C=C2O)C2=C(O)C=C(O)C=C2)=C1O InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+ 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol 650.71 14583336 BXGC0007682 Phyllanthusol A C35H49NO19 SOPCBMVDCMSEPI-UHFFFAOYSA-N CC1COC2(CC1OC(=O)C1=CC=C(O)C=C1)OC1CC(CC(O)C1(O)C2O)C(=O)OC1CC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1NC(C)=O InChI=1S/C35H49NO19/c1-13-12-50-34(10-20(13)52-30(46)15-3-5-17(39)6-4-15)33(48)35(49)22(41)7-16(8-23(35)55-34)31(47)51-19-9-18(40)25(42)28(45)29(19)54-32-24(36-14(2)38)27(44)26(43)21(11-37)53-32/h3-6,13,16,18-29,32-33,37,39-45,48-49H,7-12H2,1-2H3,(H,36,38 2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4,5-trihydroxycyclohexyl 3,3a,4-trihydroxy-4'-(4-hydroxybenzoyloxy)-5'-methyl-hexahydro-3H-spiro[1-benzofuran-2,2'-oxane]-6-carboxylate 787.76 85229371 BXGC0007683 Cyclopassifloic acid A C31H52O7 DHBRFQPOOWANLV-UHFFFAOYSA-N CC(C)C(O)(CO)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O InChI=1S/C31H52O7/c1-17(2)30(38,16-32)14-20(33)18(3)19-9-10-27(5)21-7-8-22-28(6,25(36)37)23(34)13-24(35)31(22)15-29(21,31)12-11-26(19,27)4/h17-24,32-35,38H,7-16H2,1-6H3,(H,36,37) 4,6-dihydroxy-7,12,16-trimethyl-15-[3,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylic acid 536.74 73800244 BXGC0007684 Cyclopassifloside I C37H62O12 JAWKFBIRZLWWEU-UHFFFAOYSA-N CC(C)C(O)(CO)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C37H62O12/c1-18(2)36(47,17-39)14-21(40)19(3)20-9-10-33(5)23-7-8-24-34(6,31(46)49-30-29(45)28(44)27(43)22(15-38)48-30)25(41)13-26(42)37(24)16-35(23,37)12-11-32(20,33)4/h18-30,38-45,47H,7-17H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-7,12,16-trimethyl-15-[3,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylate 698.88 73800248 BXGC0007685 Cyclopassifloic acid C C31H52O7 MXCWXDOOLGFUMA-UHFFFAOYSA-N CC(C)C(O)(CO)CCC(C)(O)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O InChI=1S/C31H52O7/c1-18(2)30(38,17-32)14-12-27(5,37)19-9-10-25(3)20-7-8-21-28(6,24(35)36)22(33)15-23(34)31(21)16-29(20,31)13-11-26(19,25)4/h18-23,32-34,37-38H,7-17H2,1-6H3,(H,35,36) 4,6-dihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylic acid 536.74 73800246 BXGC0007686 Cyclopassifloside IV C37H62O12 SDQDTRRWJPGVGF-UHFFFAOYSA-N CC(C)C(O)(CO)CCC(C)(O)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C37H62O12/c1-19(2)36(47,18-39)14-12-33(5,46)21-9-10-31(3)22-7-8-23-34(6,30(45)49-29-28(44)27(43)26(42)20(16-38)48-29)24(40)15-25(41)37(23)17-35(22,37)13-11-32(21,31)4/h19-29,38-44,46-47H,7-18H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylate 698.88 73800251 BXGC0007687 Cyclopassifloside V C43H72O17 UIIFJGIBPPAIOI-UHFFFAOYSA-N CC(C)C(O)(CCC(C)(O)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C43H72O17/c1-20(2)42(56,19-57-34-32(52)30(50)28(48)21(16-44)58-34)14-12-39(5,55)23-9-10-37(3)24-7-8-25-40(6,36(54)60-35-33(53)31(51)29(49)22(17-45)59-35)26(46)15-27(47)43(25)18-41(24,43)13-11-38(23,37)4/h20-35,44-53,55-56H,7-19H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[2,5-dihydroxy-6-methyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)heptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylate 861.02 73800252 BXGC0007688 Cyclopassifloic acid D C30H48O6 ULQMFCLUVWBZLS-UHFFFAOYSA-N CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O InChI=1S/C30H48O6/c1-16(2)19(31)13-20(32)17(3)18-9-10-27(5)21-7-8-22-28(6,25(35)36)23(33)14-24(34)30(22)15-29(21,30)12-11-26(18,27)4/h16-18,20-24,32-34H,7-15H2,1-6H3,(H,35,36) 4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylic acid 504.7 73800247 BXGC0007689 Cyclopassifloside VI C36H58O11 DQWGJNAMAZRGFN-UHFFFAOYSA-N CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H58O11/c1-17(2)20(38)13-21(39)18(3)19-9-10-33(5)23-7-8-24-34(6,31(45)47-30-29(44)28(43)27(42)22(15-37)46-30)25(40)14-26(41)36(24)16-35(23,36)12-11-32(19,33)4/h17-19,21-30,37,39-44H,7-16H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylate 666.84 73800253 BXGC0007690 Nervonoylacetone C27H50O2 JOPYJNRQQOWTHX-KHPPLWFESA-N CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(C)=O InChI=1S/C27H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)25-26(2)28/h10-11H,3-9,12-25H2,1-2H3/b11-10- (18Z)-heptacos-18-ene-2,4-dione 406.68 15463584 BXGC0007691 Erucoylacetone C25H46O2 MDFRVEWZNNVTRI-KHPPLWFESA-N CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(C)=O InChI=1S/C25H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)23-24(2)26/h10-11H,3-9,12-23H2,1-2H3/b11-10- (16Z)-pentacos-16-ene-2,4-dione 378.63 15463583 BXGC0007692 Ximenoylacetone C29H54O2 OFVPQPWVGAMWFR-KHPPLWFESA-N CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(C)=O InChI=1S/C29H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(31)27-28(2)30/h10-11H,3-9,12-27H2,1-2H3/b11-10- (20Z)-nonacos-20-ene-2,4-dione 434.74 15463585 BXGC0007693 (Z)-22-Hentriacontene-2,4-dione C31H58O2 PCUWNQVNMSDXMY-KHPPLWFESA-N CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(C)=O InChI=1S/C31H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31(33)29-30(2)32/h10-11H,3-9,12-29H2,1-2H3/b11-10- (22Z)-hentriacont-22-ene-2,4-dione 462.79 15463586 BXGC0007694 (1R*,3R*,6S*)-3-Caranol C10H18O ZOKKRMIFZVQTTP-UHFFFAOYSA-N CC1(C)C2CCC(C)(O)CC12 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)6-8(7)9/h7-8,11H,4-6H2,1-3H3 3,7,7-trimethylbicyclo[4.1.0]heptan-3-ol 154.25 142315 BXGC0007695 (1R*,2S*,3S*,6S*)-2-Caranol C10H18O RPPLFPVIBFQGJC-UHFFFAOYSA-N CC1CCC2C(C1O)C2(C)C InChI=1S/C10H18O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3 3,7,7-trimethylbicyclo[4.1.0]heptan-2-ol 154.25 536562 BXGC0007696 Lumequoylacetone C33H62O2 PYQSSJXHPITMSX-KHPPLWFESA-N CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(C)=O InChI=1S/C33H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33(35)31-32(2)34/h10-11H,3-9,12-31H2,1-2H3/b11-10- (24Z)-tritriacont-24-ene-2,4-dione 490.84 15463587 BXGC0007697 (2Z,6E)-Farnesol C15H26O CRDAMVZIKSXKFV-PVMFERMNSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C/CO InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol 222.37 1549108 N1S BXGC0007698 Persenone B C23H42O4 NLXNQLZUOMHEHB-ISLYRVAYSA-N CCCCCCCCCCCCCCC\C=C\C(=O)CC(O)COC(C)=O InChI=1S/C23H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h17-18,23,26H,3-16,19-20H2,1-2H3/b18-17+ (5E)-2-hydroxy-4-oxohenicos-5-en-1-yl acetate 382.58 131751886 BXGC0007699 Masticadienediol C30H50O2 WCSYVWJCJYEXKL-UKWGHVSLSA-N CC(CC\C=C(\C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C InChI=1S/C30H50O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25-26,31-32H,8,10,12-19H2,1-7H3/b20-9- 14-[(5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 442.72 131751887 BXGC0007700 Artonin D C40H36O10 JIQSDJNLGMFGDV-VZUCSPMQSA-N CC1=CC(C(C(C1)C1=C(O)C=C(O)C=C1)C(=O)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1)C1=C(O)C=CC(C(=O)\C=C\C2=C(O)C=C(O)C=C2)=C1O InChI=1S/C40H36O10/c1-20-16-28(24-8-7-23(42)19-33(24)46)35(39(49)27-10-13-34-26(37(27)47)14-15-40(2,3)50-34)29(17-20)36-31(44)12-9-25(38(36)48)30(43)11-5-21-4-6-22(41)18-32(21)45/h4-15,17-19,28-29,35,41-42,44-48H,16H2,1-3H3/b11-5+ (2E)-3-(2,4-dihydroxyphenyl)-1-{3-[5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}prop-2-en-1-one 676.71 14681573 BXGC0007701 Ganoderic acid U C30H48O4 QHLHTTNIUVMWRY-VXLYETTFSA-N CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C30H48O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,22-24,31-32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+ (2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid 472.7 131751888 BXGC0007702 (10Z,14E,16E)-10,14,16-Octadecatrien-12-ynoic acid C18H26O2 KDVOULUCGQGVQH-IUDSIRJBSA-N C\C=C\C=C\C#C\C=C/CCCCCCCCC(O)=O InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8-9H,10-17H2,1H3,(H,19,20)/b3-2+,5-4+,9-8- (10Z,14E,16E)-octadeca-10,14,16-trien-12-ynoic acid 274.4 10731060 CHEMBL2269542 BXGC0007703 Artonin C C40H38O10 JMWCPXJWKKIWQK-NUTCGYRKSA-N CC(C)\C=C\C1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=CC(C(=O)\C=C\C3=C(O)C=C(O)C=C3)=C2O)C2=C(O)C=C(O)C=C2)=C1O InChI=1S/C40H38O10/c1-20(2)4-9-26-32(44)14-12-28(38(26)48)40(50)36-29(25-10-8-24(42)19-35(25)47)16-21(3)17-30(36)37-33(45)15-11-27(39(37)49)31(43)13-6-22-5-7-23(41)18-34(22)46/h4-15,17-20,29-30,36,41-42,44-49H,16H2,1-3H3/b9-4+,13-6+ (2E)-1-[3-(6-{2,4-dihydroxy-3-[(1E)-3-methylbut-1-en-1-yl]benzoyl}-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 678.72 14681571 BXGC0007704 5beta-1,3,7(11)-Eudesmatrien-8-one C15H20O DVGWOFUZNUYQPS-UHFFFAOYSA-N CC(C)=C1CC2C(C)=CC=CC2(C)CC1=O InChI=1S/C15H20O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h5-7,13H,8-9H2,1-4H3 5,8a-dimethyl-3-(propan-2-ylidene)-1,2,3,4,4a,8a-hexahydronaphthalen-2-one 216.32 72796165 BXGC0007705 Momordicin II C36H58O9 WCYLDCDQWJYEPO-UHFFFAOYSA-N CC(CC(OC1OC(CO)C(O)C(O)C1O)C=C(C)C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3 5,9-dihydroxy-6,6,11,15-tetramethyl-14-(6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-1-carbaldehyde 634.84 131751889 BXGC0007706 24-Methylcycloart-23-en-3beta-yl acetate C33H54O2 BBSRNANRWHSVJE-LSHDLFTRSA-N CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(C)=O)C4(C)C InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+ 15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-yl acetate 482.78 131751890 BXGC0007707 Cyclosadol C31H52O BTLJUKNIXFTSMI-ZVBGSRNCSA-N CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h9,20,22-26,32H,10-19H2,1-8H3/b21-9+ 15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 440.74 12312851 BXGC0007708 Cycloartanol C30H52O YABASAWVVRQMEU-YBXTVTTCSA-N [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14CC[C@]1(C)[C@H](CC[C@@]21C)[C@H](C)CCCC(C)C)CC[C@H](O)C3(C)C InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 428.73 12760132 CHEMBL225763 BXGC0007709 (3beta,17alpha,23S)-17,23-Epoxy-3,29-dihydroxy-27-norlanosta-7,9(11)-diene-15,24-dione C29H42O5 AZFKWPDLOCRQKE-UHFFFAOYSA-N CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=CCC5C(C)(CO)C(O)CCC5(C)C4=CCC23C)O1 InChI=1S/C29H42O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h8,10,17,21-23,30,32H,7,9,11-16H2,1-6H3 5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,?.011,1?]heptadecane]-1'(17'),9'-dien-12'-one 470.64 131751891 BXGC0007710 (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione C29H40O5 BQWYLPVWSPZWPN-UHFFFAOYSA-N CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1 InChI=1S/C29H40O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h11-12,17,21-22,30H,7-10,13-16H2,1-6H3 6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,?.011,1?]heptadecane]-1'(10'),3'-diene-5',12'-dione 468.62 131751892 BXGC0007711 Ambonic acid C31H48O3 HTNUCKDQVIZWMJ-UHFFFAOYSA-N CC(CCC(=C)C(C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34) 2-methyl-3-methylidene-6-{7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}heptanoic acid 468.71 78385012 BXGC0007712 Lucidenic acid M C27H42O6 DPRVTGUHOBXEIW-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C27H42O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-20,28,30-31H,7-13H2,1-6H3,(H,32,33) 4-{5,9,12-trihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}pentanoic acid 462.62 131751893 BXGC0007713 Lucidenic acid L C27H38O7 CVEGYVMAZQZPTH-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O InChI=1S/C27H38O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-14,16-17,23,29,34H,7-12H2,1-6H3,(H,31,32) 4-{5,16-dihydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}pentanoic acid 474.59 131751894 BXGC0007714 Lucidenic acid I C27H38O7 VJIIJXSVQOCMDZ-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1CC3=O InChI=1S/C27H38O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h14-15,18-19,28,31H,6-13H2,1-5H3,(H,33,34) 4-[5-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-9,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]pentanoic acid 474.59 14109378 BXGC0007715 Ganodermanontriol C30H48O4 KASALCUNLBTNAA-UHFFFAOYSA-N CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C InChI=1S/C30H48O4/c1-19(8-11-25(33)30(7,34)18-31)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31,33-34H,8,10-12,14-18H2,1-7H3 2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-5-one 472.7 75596326 BXGC0007716 O-Methylganoderic acid O C37H56O9 GXKWNYCHKLAQPO-UDWIEESQSA-N COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(CC(C(C)C(C\C=C(/C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O)OC(C)=O InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+ (2E)-5-(acetyloxy)-6-[5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid 644.84 13916718 BXGC0007717 Cyclobranol C31H52O CIBNJPPYSPYHDB-UHFFFAOYSA-N CC(CCC(C)=C(C)C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h22-26,32H,9-19H2,1-8H3 15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 440.74 612272 BXGC0007718 3,7,11,15,23-Pentaoxolanost-8-en-26-oic acid C30H40O7 VBGDQDJVTLQGNO-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21H,8-14H2,1-7H3,(H,36,37) 2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}heptanoic acid 512.63 74028537 BXGC0007719 Hebevinoside V C46H74O14 AMBFYXVSRGPNHQ-UHFFFAOYSA-N COC1C=C2C(CCC(OC3OCC(OC(C)=O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-30(58-42-39(53)37(51)35(49)32(59-42)21-55-25(4)47)20-46(10)40-29(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-38(52)36(50)31(22-56-41)57-26(5)48/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-1 {6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 851.07 73818216 BXGC0007720 Hebevinoside III C43H70O13 ZSGIZQTTWRMUOQ-UHFFFAOYSA-N CC(CCC=C(C)C)C1C(CC2(C)C3C(O)C=C4C(CCC(OC5OCC(O)C(O)C5O)C4(C)C)C3(C)CCC12C)OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,10,12-16,18-20H2,1-9H3 (3,4,5-trihydroxy-6-{[9-hydroxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetate 795.01 53463009 BXGC0007721 Ganoderal A C30H44O2 RHNFCIPJKSUUES-AWQFTUOYSA-N CC(CC\C=C(/C)C=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+ (2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl}hept-2-enal 436.67 13934281 BXGC0007722 Zapoterin C26H30O8 OZGKITZRRFNYRV-UHFFFAOYSA-N CC12CC(O)C3C4(C)C=CC(=O)OC(C)(C)C4CC(=O)C3(C)C11OC1C(=O)OC2C1=COC=C1 InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3 7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,?.02,?.012,1?]icos-13-ene-5,15,20-trione 470.51 4482275 BXGC0007723 Ganoderic acid G C30H44O8 BPJPBLZKOVIJQD-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17-20,25,32-33,36H,8-13H2,1-7H3,(H,37,38) 2-methyl-4-oxo-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}heptanoic acid 532.67 73657193 BXGC0007724 Ganoderic acid K C32H46O9 OEHYQHPDUCRLMW-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19-22,27,35-36H,9-14H2,1-8H3,(H,39,40) 6-[16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid 574.7 74036828 BXGC0007725 Ganoderic acid H C32H44O9 YCXUCEXEMJPDRZ-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-22,27,36H,9-14H2,1-8H3,(H,39,40) 6-[16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid 572.69 73657194 BXGC0007726 Ganoderic acid F C32H42O9 BWCNWXLKMWWVBT-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21,27H,9-14H2,1-8H3,(H,39,40) 6-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid 570.67 74028538 BXGC0007727 2-Isopropyl-5-methylphenol acetate C12H16O2 WFMIUXMJJBBOGJ-UHFFFAOYSA-N CC(C)C1=CC=C(C)C=C1OC(C)=O InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3 5-methyl-2-(propan-2-yl)phenyl acetate 192.25 68252 248169 CHEMBL3343661 BXGC0007728 Thymol methyl ether C11H16O LSQXNMXDFRRDSJ-UHFFFAOYSA-N COC1=C(C=CC(C)=C1)C(C)C InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3 2-methoxy-4-methyl-1-(propan-2-yl)benzene 164.24 14104 248170 CHEMBL2424841 BXGC0007729 Cerebroside B C41H77NO9 YBSQGNFRWZKFMJ-BOLNYJQLSA-N CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C(/C)CCCCCCCCC InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+ 2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide 728.05 10010147 BXGC0007730 Nootkatone C15H22O WTOYNNBCKUYIKC-UHFFFAOYSA-N CC1CC(=O)C=C2CCC(CC12C)C(C)=C InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3 4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 218.33 20797 BXGC0007731 N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine C11H12N2O5 PIJUAYKLMIQQRF-UHFFFAOYSA-N NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(O)=O InChI=1S/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18) 2-amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)carbamoyl]butanoic acid 252.22 131751895 BXGC0007732 Squamoxinone C C35H64O7 OSJHMIVGKCXWHH-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-16-21-31(38)33-23-24-34(42-33)32(39)22-17-12-14-19-29(37)18-13-10-11-15-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3 5-{7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl}-3-(2-oxopropyl)oxolan-2-one 596.88 75069304 BXGC0007733 2-(Methoxycarbonyl)-5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone C29H46O4 QVUJYADKXQKJHK-UHFFFAOYSA-N COC(=O)C1(CC=C(C)C)CC(CC=C(C)C)C(C)(CCC=C(C)C)C(C(=O)C(C)C)C1=O InChI=1S/C29H46O4/c1-19(2)12-11-16-28(9)23(14-13-20(3)4)18-29(27(32)33-10,17-15-21(5)6)26(31)24(28)25(30)22(7)8/h12-13,15,22-24H,11,14,16-18H2,1-10H3 methyl 4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate 458.67 73106016 BXGC0007734 2-(Methylthio)-3H-phenoxazin-3-one C13H9NO2S XSOVEYYOJRSJQH-UHFFFAOYSA-N CSC1=CC2=NC3=CC=CC=C3OC2=CC1=O InChI=1S/C13H9NO2S/c1-17-13-6-9-12(7-10(13)15)16-11-5-3-2-4-8(11)14-9/h2-7H,1H3 2-(methylsulfanyl)-3H-phenoxazin-3-one 243.28 14103319 BXGC0007735 (3b,24x)-Cycloartane-3,24,25-triol C30H52O3 BKRIPHYESIGPJC-UHFFFAOYSA-N CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3 6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}-2-methylheptane-2,3-diol 460.73 14314548 BXGC0007736 Ganoderic acid Mg C35H54O8 SSISLAMFCZQHEH-YBFXNURJSA-N COC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(O)CC(C(C)C(C\C=C(/C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O InChI=1S/C35H54O8/c1-19(31(39)40)11-12-25(42-21(3)36)20(2)24-17-28(38)35(9)30-23(13-16-34(24,35)8)33(7)15-14-29(43-22(4)37)32(5,6)27(33)18-26(30)41-10/h11,20,24-29,38H,12-18H2,1-10H3,(H,39,40)/b19-11+ (2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid 602.8 131751896 BXGC0007737 Epoxyganoderiol B C30H46O3 XOBQAKLXNUVCPN-UHFFFAOYSA-N CC(CCC1OC1(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C InChI=1S/C30H46O3/c1-19(8-11-25-30(7,18-31)33-25)20-12-16-29(6)22-9-10-23-26(2,3)24(32)14-15-27(23,4)21(22)13-17-28(20,29)5/h9,13,19-20,23,25,31H,8,10-12,14-18H2,1-7H3 14-{4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-5-one 454.68 14015436 BXGC0007738 Epoxyganoderiol A C30H48O4 XRLVMZVXPMYCSF-UHFFFAOYSA-N CC(CCC1OC1(C)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H48O4/c1-18(8-9-24-30(7,17-31)34-24)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,21-22,24,31-32H,8-17H2,1-7H3 9-hydroxy-14-{4-[3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl}-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-one 472.7 14015434 BXGC0007739 Ganoderal B C30H46O3 ALBRPHJUQRKZLQ-DJKKODMXSA-N CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,23-24,32H,8,10-17H2,1-7H3/b19-9+ (2E)-6-{9-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal 454.68 14015440 BXGC0007740 Capsidiol C15H24O2 BXXSHQYDJWZXPB-UHFFFAOYSA-N CC1C(O)CC(O)C2=CCC(CC12C)C(C)=C InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3 (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol 236.35 494902 BXGC0007741 alpha-Guaiene C15H24 ADIDQIZBYUABQK-UHFFFAOYSA-N CC1CCC2=C1CC(CCC2C)C(C)=C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3 1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene 204.35 107152 BXGC0007742 Carnosol C20H26O4 XUSYGBPHQBWGAD-UHFFFAOYSA-N CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1CC2OC3=O InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3 (1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.01,1?.02,?]hexadeca-2,4,6-trien-15-one 330.42 2579 BXGC0007743 alpha-Cyperene C15H24 RTBLDXVIGWSICW-UHFFFAOYSA-N CC1CCC2CC3=C(C)CCC13C2(C)C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3 4,10,11,11-tetramethyltricyclo[5.3.1.01,?]undec-4-ene 204.35 99856 BXGC0007744 Aflatoxin B1 C17H12O6 OQIQSTLJSLGHID-UHFFFAOYSA-N COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2C3C=COC3OC2=C1 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,?.03,?.013,1?]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione 312.27 14403 BXGC0007745 Istanbulin B C15H20O3 IXMDYOSMFGVWJY-UHFFFAOYSA-N CC1CCC(=O)C2CC3OC(=O)C(C)=C3CC12C InChI=1S/C15H20O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h8,11,13H,4-7H2,1-3H3 3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,8-dione 248.32 131751897 BXGC0007746 Xanthopurpurin C14H8O4 WPWWKBNOXTZDQJ-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1)C(=O)C1=CC=CC=C1C2=O InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H 1,3-dihydroxy-9,10-dihydroanthracene-9,10-dione 240.21 196978 50400183 CHEMBL372711 BXGC0007747 Ursonic acid C30H46O3 MUCRYNWJQNHDJH-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33) 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 454.68 13893949 BXGC0007748 Acetylursolic acid C32H50O4 PHFUCJXOLZAQNH-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35) 10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 498.74 619164 BXGC0007749 Physcion C16H12O5 FFWOKTFYGVYKIR-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1O)C2=O InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3 1,8-dihydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione 284.26 10639 50005886 CHEMBL42624 BXGC0007750 Cinnzeylanol C20H32O7 TVHZPQAYPSOHQT-UHFFFAOYSA-N CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3 3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.01,?.0?,13.01?,1?]pentadecane-2,6,9,11,13,14-hexol 384.46 75069470 BXGC0007751 Cinnzeylanine C22H34O8 DFYFOAFKHRTQLA-UHFFFAOYSA-N CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(OC(C)=O)C(C)CCC35O)C2(O)C14C InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3 6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.01,?.0?,13.01?,1?]pentadecan-2-yl acetate 426.5 85379763 BXGC0007752 5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone C27H44O2 AXAAMKAGJNUYDB-UHFFFAOYSA-N CC(C)C(=O)C1C(=O)C(CC=C(C)C)CC(CC=C(C)C)C1(C)CCC=C(C)C InChI=1S/C27H44O2/c1-18(2)11-10-16-27(9)23(15-13-20(5)6)17-22(14-12-19(3)4)26(29)24(27)25(28)21(7)8/h11-13,21-24H,10,14-17H2,1-9H3 3-methyl-4,6-bis(3-methylbut-2-en-1-yl)-3-(4-methylpent-3-en-1-yl)-2-(2-methylpropanoyl)cyclohexan-1-one 400.64 73808498 BXGC0007753 (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol C25H36O2 WSTGHGHPTQPFAP-YARIIHNNSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1CCC2=CC(O)=CC=C2O1 InChI=1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+ 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol 368.55 9842235 CHEMBL151459 BXGC0007754 7-Hydroxy-1,4,5-trimethoxyxanthone 7-O-[b-D-glucosyl-(1->2)-b-D-galactoside] C28H34O16 MVCRPAXAMRBATF-UHFFFAOYSA-N COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)=CC2=C1OC1=C(OC)C=CC(OC)=C1C2=O InChI=1S/C28H34O16/c1-37-12-4-5-13(38-2)25-17(12)18(31)11-6-10(7-14(39-3)24(11)43-25)40-28-26(22(35)20(33)16(9-30)42-28)44-27-23(36)21(34)19(32)15(8-29)41-27/h4-7,15-16,19-23,26-30,32-36H,8-9H2,1-3H3 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,4,5-trimethoxy-9H-xanthen-9-one 626.56 131751898 BXGC0007755 Mangalkanyl glucoside C21H38O6 UMZTUZCMBMNJSZ-UHFFFAOYSA-N CCCCCCCCCC1CCC=CC1OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H38O6/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-16(15)26-21-20(25)19(24)18(23)17(14-22)27-21/h10,13,15-25H,2-9,11-12,14H2,1H3 2-(hydroxymethyl)-6-[(6-nonylcyclohex-2-en-1-yl)oxy]oxane-3,4,5-triol 386.52 131751899 BXGC0007756 Acetylvitisin B C19H15O7 GGDHREKBVQRCLK-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=C(O)C2=C3C(O1)=CC(O)=CC3=[O+]C=C2 InChI=1S/C19H14O7/c1-23-14-5-9(6-15(24-2)18(14)22)19-17(21)11-3-4-25-12-7-10(20)8-13(26-19)16(11)12/h3-8H,1-2H3,(H2-,20,21,22)/p+1 6,11-dihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 355.32 BXGC0007757 Mangiferoleanone C30H48O MQILTVJSXIHHGW-UHFFFAOYSA-N CC1(C)CCC2(C)CCC3(C)C(CC(=O)C4C5(C)CCCC(C)(C)C5CCC34C)=C2C1 InChI=1S/C30H48O/c1-25(2)14-15-27(5)16-17-29(7)20(21(27)19-25)18-22(31)24-28(6)12-9-11-26(3,4)23(28)10-13-30(24,29)8/h23-24H,9-19H2,1-8H3 2,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicen-13-one 424.7 131751900 BXGC0007758 Mangiferursanone C30H50O YEVQBJVJPQFPNE-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-23,25H,9-18H2,1-8H3 4,4,6a,6b,8a,11,12,14b-octamethyl-docosahydropicen-3-one 426.72 77227632 BXGC0007759 Mangiferdesmethylursanone C29H48O2 KUBDEHGZXKPATK-UHFFFAOYSA-N CC1C(O)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C12 InChI=1S/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3 11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-docosahydropicen-3-one 428.69 131751901 BXGC0007760 [Ethylenebis(dithiocarbamato)]manganese C4H6MnN2S4 YKSNLCVSTHTHJA-UHFFFAOYSA-L [Mn++].[S-]C(=S)NCCNC([S-])=S InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2 manganese(2+) ion ({2-[(sulfanidylmethanethioyl)amino]ethyl}carbamothioyl)sulfanide 265.3 3032581 BXGC0007761 alpha-Damascone C13H20O CRIGTVCBMUKRSL-ALCCZGGFSA-N C\C=C/C(=O)C1C(C)=CCCC1(C)C InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5- (2Z)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one 192.3 6436548 BXGC0007762 Artemisia ketone C10H16O OTYVBQZXUNBRTK-UHFFFAOYSA-N CC(C)=CC(=O)C(C)(C)C=C InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3 3,3,6-trimethylhepta-1,5-dien-4-one 152.23 68346 BXGC0007763 3beta-7-Drimene-3,11-diol C15H26O2 SYSFCGLKPBVTDQ-UHFFFAOYSA-N CC1=CCC2C(C)(C)C(O)CCC2(C)C1CO InChI=1S/C15H26O2/c1-10-5-6-12-14(2,3)13(17)7-8-15(12,4)11(10)9-16/h5,11-13,16-17H,6-9H2,1-4H3 5-(hydroxymethyl)-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol 238.37 14433088 BXGC0007764 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene C28H32O8 VIZDPIMTQWFZEF-VURMDHGXSA-N CC(=O)OC1CC2C(C\C=C/C(=O)OC2(C)C)C2=CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1 InChI=1S/C28H32O8/c1-15(29)33-20-13-19-17(7-6-8-21(30)35-25(19,2)3)18-9-11-26(4)22(16-10-12-32-14-16)34-24(31)23-28(26,36-23)27(18,20)5/h6,8-10,12,14,17,19-20,22-23H,7,11,13H2,1-5H3/b8-6- (4Z)-18-(furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.02,?.013,1?.013,1?]henicosa-1(21),4-dien-11-yl acetate 496.55 131751902 BXGC0007765 Marasmene C15H22O2 VPPKLPHBKTZWEF-KYEXWDHISA-N [H][C@@]12OCC3=CC[C@]4([H])[C@](CO1)(CCCC4(C)C)[C@@]23[H] InChI=1S/C15H22O2/c1-14(2)6-3-7-15-9-17-13-12(15)10(8-16-13)4-5-11(14)15/h4,11-13H,3,5-9H2,1-2H3/t11-,12+,13+,15+/m0/s1 (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadec-8-ene 234.33 14433071 BXGC0007766 3beta-Dihydroxymarasmene C15H22O3 DJJQAEJJUDCQHY-UHFFFAOYSA-N CC1(C)C(O)CCC23COC4OCC(=CCC12)C34 InChI=1S/C15H22O3/c1-14(2)10-4-3-9-7-17-13-12(9)15(10,8-18-13)6-5-11(14)16/h3,10-13,16H,4-8H2,1-2H3 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadec-8-en-4-ol 250.33 14433038 BXGC0007767 13-Hydroxymarasmene C15H22O3 VNQZAZXRYYZGBO-UHFFFAOYSA-N CC1(CO)CCCC23COC4OCC(=CCC12)C34 InChI=1S/C15H22O3/c1-14(8-16)5-2-6-15-9-18-13-12(15)10(7-17-13)3-4-11(14)15/h3,11-13,16H,2,4-9H2,1H3 {5-methyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadec-8-en-5-yl}methanol 250.33 14433050 BXGC0007768 1alpha,15-Dihydroxymarasmene C15H22O4 HLFAYJASJWZZCH-GAXMWCNXSA-N [H][C@@]12OCC3=CC[C@]4([H])C([C@H](O)O1)(C23)[C@@H](O)CCC4(C)C InChI=1S/C15H22O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,9-13,16-17H,4-7H2,1-2H3/t9-,10-,11?,12+,13+,15?/m0/s1 (2S,6S,12R,14R)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadec-8-ene-2,14-diol 266.33 131751903 BXGC0007769 3alpha,15-Dihydroxymarasmene C15H22O4 INMDHOFDLKYMSO-UHFFFAOYSA-N CC1(C)C(O)CCC23C(O)OC4OCC(=CCC12)C34 InChI=1S/C15H22O4/c1-14(2)9-4-3-8-7-18-12-11(8)15(9,13(17)19-12)6-5-10(14)16/h3,9-13,16-17H,4-7H2,1-2H3 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadec-8-ene-4,14-diol 266.33 14433060 BXGC0007770 Marasmen-3-one C15H20O3 WLRHPKXUDFBEPM-UHFFFAOYSA-N CC1(C)C2CC=C3COC4OCC2(CCC1=O)C34 InChI=1S/C15H20O3/c1-14(2)10-4-3-9-7-17-13-12(9)15(10,8-18-13)6-5-11(14)16/h3,10,12-13H,4-8H2,1-2H3 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadec-8-en-4-one 248.32 14433040 BXGC0007771 (R)-Lavandulol C10H18O CZVXBFUKBZRMKR-UHFFFAOYSA-N CC(C)=CCC(CO)C(C)=C InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol 154.25 94060 BXGC0007772 Marmelolactone A C10H14O2 VOJBXZDIFIJUKD-PLNGDYQASA-N CC1CC(OC1=O)\C=C/C(C)=C InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4- 3-methyl-5-[(1Z)-3-methylbuta-1,3-dien-1-yl]oxolan-2-one 166.22 131751904 BXGC0007773 15-Hydroxymarasmen-3-one C15H20O4 HFEYLLLUTJYNMH-UHFFFAOYSA-N CC1(C)C2CC=C3COC4OC(O)C2(CCC1=O)C34 InChI=1S/C15H20O4/c1-14(2)9-4-3-8-7-18-12-11(8)15(9,13(17)19-12)6-5-10(14)16/h3,9,11-13,17H,4-7H2,1-2H3 14-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadec-8-en-4-one 264.32 14433056 BXGC0007774 Marmelo oxide A C10H16O SULWOTZUSYCRIP-PLNGDYQASA-N CC1COC(C1)\C=C/C(C)=C InChI=1S/C10H16O/c1-8(2)4-5-10-6-9(3)7-11-10/h4-5,9-10H,1,6-7H2,2-3H3/b5-4- 4-methyl-2-[(1Z)-3-methylbuta-1,3-dien-1-yl]oxolane 152.23 131751905 BXGC0007775 O-Formyloreadone C15H20O4 MIBOGOAYMHICPV-UHFFFAOYSA-N CC1(C)CCC(=O)C2C3C(OC=O)OCC3=CCC12 InChI=1S/C15H20O4/c1-15(2)6-5-11(17)13-10(15)4-3-9-7-18-14(12(9)13)19-8-16/h3,8,10,12-14H,4-7H2,1-2H3 6,6-dimethyl-9-oxo-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-1-yl formate 264.32 14433042 BXGC0007776 Dehydrooreadone C14H18O3 RBUVATMDYDGAJH-UHFFFAOYSA-N CC1(C)C=CC(=O)C2C3C(O)OCC3=CCC12 InChI=1S/C14H18O3/c1-14(2)6-5-10(15)12-9(14)4-3-8-7-17-13(16)11(8)12/h3,5-6,9,11-13,16H,4,7H2,1-2H3 1-hydroxy-6,6-dimethyl-1H,3H,5H,5aH,6H,9H,9aH,9bH-naphtho[1,2-c]furan-9-one 234.29 14433063 BXGC0007777 3alpha-Hydroxyoreadone C14H20O4 QWJVXAZUVABFEO-UHFFFAOYSA-N CC1(C)C(O)CC(=O)C2C3C(O)OCC3=CCC12 InChI=1S/C14H20O4/c1-14(2)8-4-3-7-6-18-13(17)11(7)12(8)9(15)5-10(14)16/h3,8,10-13,16-17H,4-6H2,1-2H3 1,7-dihydroxy-6,6-dimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-9-one 252.31 131751906 BXGC0007778 Marasmone C15H18O5 GXDBSAJFXBTPQJ-UHFFFAOYSA-N CC1(C)C(O)CC(=O)C23C4C(OCC4=CCC12)OC3=O InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-9,11-12,16H,4-6H2,1-2H3 4-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadec-8-ene-2,14-dione 278.3 14433031 BXGC0007779 Anhydromarasmone C15H16O4 CJZUKWREGMGONS-UHFFFAOYSA-N CC1(C)C=CC(=O)C23C4C(OCC4=CCC12)OC3=O InChI=1S/C15H16O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,5-6,9,11-12H,4,7H2,1-2H3 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadeca-3,8-diene-2,14-dione 260.29 14433033 BXGC0007780 Dihydromarasmone C15H20O5 OWJATCNSNAVKNO-UHFFFAOYSA-N CC1(C)C(O)CC(O)C23C4C(OCC4=CCC12)OC3=O InChI=1S/C15H20O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8-12,16-17H,4-6H2,1-2H3 2,4-dihydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadec-8-en-14-one 280.32 14433036 BXGC0007781 Isomarasmone C15H18O5 UUOCODHGILANAP-UHFFFAOYSA-N CC1(C)C2CC=C3COC4OC(=O)C2(C34)C(O)CC1=O InChI=1S/C15H18O5/c1-14(2)8-4-3-7-6-19-12-11(7)15(8,13(18)20-12)10(17)5-9(14)16/h3,8,10-12,17H,4-6H2,1-2H3 2-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,?.012,1?]pentadec-8-ene-4,14-dione 278.3 14433034 BXGC0007782 (3beta,9beta)-7-Drimene-3,11,12-triol C15H26O3 FLJVCTAWIDPKTG-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C(CO)C(CO)=CCC12 InChI=1S/C15H26O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h4,11-13,16-18H,5-9H2,1-3H3 5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol 254.37 14433069 BXGC0007783 12'-Apo-b-carotene-3,12'-diol C25H36O2 XVQDCCGQSOTQBN-RXCALXPUSA-N C\C(CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,23,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11- 4-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 368.55 131751907 BXGC0007784 Furapiole C11H12O4 QHNWPNSDEURBAD-UHFFFAOYSA-N COC1=C2OC(C)CC2=CC2=C1OCO2 InChI=1S/C11H12O4/c1-6-3-7-4-8-10(14-5-13-8)11(12-2)9(7)15-6/h4,6H,3,5H2,1-2H3 8-methoxy-11-methyl-4,6,10-trioxatricyclo[7.3.0.03,?]dodeca-1,3(7),8-triene 208.21 156052 BXGC0007785 Mangiferadiol C30H50O2 KHRXLABAHCIXIJ-DNTJNYDQSA-N CC(CC\C=C(/C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/b20-8+ 15-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 442.72 131751908 BXGC0007786 1H-Pyrrole-2-carboxaldehyde C5H5NO ZSKGQVFRTSEPJT-UHFFFAOYSA-N O=CC1=CC=CN1 InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H 1H-pyrrole-2-carbaldehyde 95.1 13854 CHEMBL2229658 BXGC0007787 Ganoderenic acid D C30H40O7 JGWQYLZHPPFHEH-GDNBJRDFSA-N CC(CC(=O)\C=C(\C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(O)=O InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10- (5Z)-6-{9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxohept-5-enoic acid 512.63 131751909 BXGC0007788 Hebevinoside IV C36H60O7 AKDNVAKNWZMAKY-UHFFFAOYSA-N COC1C=C2C(CCC(OC3OCC(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(O)CC3(C)C12 InChI=1S/C36H60O7/c1-20(2)11-10-12-21(3)28-24(37)18-36(8)31-26(41-9)17-23-22(34(31,6)15-16-35(28,36)7)13-14-27(33(23,4)5)43-32-30(40)29(39)25(38)19-42-32/h11,17,21-22,24-32,37-40H,10,12-16,18-19H2,1-9H3 2-{[13-hydroxy-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol 604.86 53463127 BXGC0007789 Safranal C10H14O SGAWOGXMMPSZPB-UHFFFAOYSA-N CC1=C(C=O)C(C)(C)CC=C1 InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde 150.22 61041 CHEMBL3183495 BXGC0007790 Picrocrocin C16H26O7 WMHJCSAICLADIN-UHFFFAOYSA-N CC1=C(C=O)C(C)(C)CC(C1)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3 (4R)-2,6,6-trimethyl-4-{[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde 330.37 12314251 BXGC0007791 (3a,22x,24E)-3,22-Dihydroxycycloart-24-en-26-oic acid C30H48O4 WCKMOTWOWWZGCU-WSVATBPTSA-N CC(C(O)C\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H48O4/c1-18(25(33)34)7-8-21(31)19(2)20-11-13-28(6)23-10-9-22-26(3,4)24(32)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/b18-7- (2Z)-5-hydroxy-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}-2-methylhept-2-enoic acid 472.7 131751910 BXGC0007792 27-Hydroxyisomangiferolic acid C30H48O4 YWPLTMNXKKXXII-ZBKNUEDVSA-N CC(CC\C=C(\CO)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8- (2Z)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}-2-(hydroxymethyl)hept-2-enoic acid 472.7 131751911 BXGC0007793 alpha-Farnesene C15H24 CXENHBSYCFFKJS-DZKMRSEMSA-N CC(C)=CCC\C(C)=C/C\C=C(/C)C=C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12- (3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene 204.35 5353086 BXGC0007794 (3E,6E)-alpha-Farnesene C15H24 CXENHBSYCFFKJS-VDQVFBMKSA-N CC(C)=CCC\C(C)=C\C\C=C(/C)C=C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+ (3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene 204.35 5281516 CHEMBL3182226 BXGC0007795 xi-Campholene acetate C12H20O2 HBRWKAJTMKFEQR-UHFFFAOYSA-N CC(=O)OCCC1CC=C(C)C1(C)C InChI=1S/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethyl acetate 196.29 61270 BXGC0007796 Epoxycampholenic aldehyde C10H16O2 OSNRGQATWCHICL-UHFFFAOYSA-N CC12OC1CC(CC=O)C2(C)C InChI=1S/C10H16O2/c1-9(2)7(4-5-11)6-8-10(9,3)12-8/h5,7-8H,4,6H2,1-3H3 2-{1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl}acetaldehyde 168.23 101418270 BXGC0007797 Pulegenone C9H14O JSIJNCSVIGPGDV-UHFFFAOYSA-N CC(C)C1=CCC(C)C1=O InChI=1S/C9H14O/c1-6(2)8-5-4-7(3)9(8)10/h5-7H,4H2,1-3H3 5-methyl-2-(propan-2-yl)cyclopent-2-en-1-one 138.21 21572678 BXGC0007798 Dendrolasin C15H22O LZBXPXAOYQVZEC-RIYZIHGNSA-N CC(C)=CCC\C(C)=C\CCC1=COC=C1 InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3/b14-8+ 3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]furan 218.33 5316534 BXGC0007799 Genipic acid C9H12O4 KWBASGHXHPTPGU-UHFFFAOYSA-N OC1OCC2=C1C(CC(O)=O)CC2 InChI=1S/C9H12O4/c10-7(11)3-5-1-2-6-4-13-9(12)8(5)6/h5,9,12H,1-4H2,(H,10,11) 2-{3-hydroxy-1H,3H,4H,5H,6H-cyclopenta[c]furan-4-yl}acetic acid 184.19 78384968 BXGC0007800 Viburtinal C10H8O2 IHEBZQKYPSMVBZ-UHFFFAOYSA-N CC1=COC=C2C(C=O)=CC=C12 InChI=1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3 4-methylcyclopenta[c]pyran-7-carbaldehyde 160.17 594452 BXGC0007801 Carnosic acid C20H28O4 QRYRORQUOLYVBU-UHFFFAOYSA-N CC(C)C1=CC2=C(C(O)=C1O)C1(CCCC(C)(C)C1CC2)C(O)=O InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24) (4aR)-5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid 332.43 5024746 BXGC0007802 Limonexic acid C26H30O10 RTPPVNISJHFPFX-UHFFFAOYSA-N CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=CC(=O)OC1O InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3 19-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,?.02,1?.01?,1?.01?,2?]docosane-5,12,17-trione 502.51 76419898 BXGC0007803 (-)-Isopulegol C10H18O ZYTMANIQRDEHIO-KXUCPTDWSA-N C[C@@H]1CC[C@H]([C@H](O)C1)C(C)=C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 (1R,2S,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 170833 CHEMBL237994 BXGC0007804 p-Menth-8-en-2-ol C10H18O KRCZYMFUWVJCLI-MGRQHWMJSA-N C[C@@H]1CC[C@H](CC1O)C(C)=C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10?/m1/s1 (2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 66652468 BXGC0007805 Dihydrocarvone C10H16O AZOCECCLWFDTAP-UHFFFAOYSA-N CC1CCC(CC1=O)C(C)=C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one 152.23 24473 BXGC0007806 (1S,4S)-Dihydrocarvone C10H16O AZOCECCLWFDTAP-IUCAKERBSA-N C[C@H]1CC[C@@H](CC1=O)C(C)=C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 (2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one 152.23 443183 BXGC0007807 beta-Phellandrene C10H16 LFJQCDVYDGGFCH-UHFFFAOYSA-N CC(C)C1CCC(=C)C=C1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 3-methylidene-6-(propan-2-yl)cyclohex-1-ene 136.24 11142 CHEMBL444254 BXGC0007808 Isomintlactone C10H14O2 VUVQBYIJRDUVHT-UHFFFAOYSA-N CC1CCC2=C(C)C(=O)OC2C1 InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3 3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one 166.22 94349 BXGC0007809 Dehydro-1,8-cineole C10H16O LOOYOTLEOHYYOV-UHFFFAOYSA-N CC1(C)OC2(C)CCC1C=C2 InChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3 1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene 152.23 523035 BXGC0007810 p-Mentha-1,8-dien-7-ol C10H16O NDTYTMIUWGWIMO-UHFFFAOYSA-N CC(=C)C1CCC(CO)=CC1 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 [4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol 152.24 10819 CHEMBL444711 BXGC0007811 (R)-p-Mentha-1,8-dien-7-ol C10H16O NDTYTMIUWGWIMO-JTQLQIEISA-N CC(=C)[C@@H]1CCC(CO)=CC1 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m0/s1 [(4R)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol 152.23 11788398 CHEMBL1593539 BXGC0007812 Menthofuran C10H14O YGWKXXYGDYYFJU-UHFFFAOYSA-N CC1CCC2=C(C1)OC=C2C InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran 150.22 329983 50418084 CHEMBL1522900 BXGC0007813 (R)-2-Nitro-p-mentha-1,5-diene C10H15NO2 RIPRCNJJZGOFLC-SECBINFHSA-N [H][C@@]1(CC(=C(C)C=C1)N(=O)=O)C(C)C InChI=1S/C10H15NO2/c1-7(2)9-5-4-8(3)10(6-9)11(12)13/h4-5,7,9H,6H2,1-3H3/t9-/m1/s1 (5R)-2-methyl-1-nitro-5-(propan-2-yl)cyclohexa-1,3-diene 181.23 131751912 BXGC0007814 exo-2-Methyl-3-methylenebicyclo[2.2.1]heptan-2-ol C9H14O RZEAOYIZHBELOJ-UHFFFAOYSA-N CC1(O)C2CCC(C2)C1=C InChI=1S/C9H14O/c1-6-7-3-4-8(5-7)9(6,2)10/h7-8,10H,1,3-5H2,2H3 2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-ol 138.21 67760064 BXGC0007815 Abscisic acid C15H20O4 JLIDBLDQVAYHNE-WEYXYWBQSA-N C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+ (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid 264.32 5375200 CHEMBL1965138 BXGC0007816 Nigellic acid C15H20O5 ZGHRCSAIMSBFLK-UMCKCUICSA-N C\C(\C=C\C1(O)C(CO)=CC(=O)CC1(C)C)=C/C(O)=O InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+ (2E,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid 280.32 131751913 BXGC0007817 13-Hydroxyabscisic acid C15H20O5 AVFORCKFTWHFAR-UMCKCUICSA-N C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)CO)=C/C(O)=O InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+ (2E,4E)-5-[1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid 280.32 131751914 BXGC0007818 1,4-Cineole C10H18O RFFOTVCVTJUTAD-UHFFFAOYSA-N CC(C)C12CCC(C)(CC1)O2 InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane 154.25 10106 CHEMBL2288022 BXGC0007819 Isoegomaketone C10H12O2 XEYCZVQIOJGCNL-ONEGZZNKSA-N CC(C)\C=C\C(=O)C1=COC=C1 InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+ (2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one 164.2 5318556 CHEMBL3357563 BXGC0007820 Lilac alcohol C10H18O2 VUEGXHXUMOZKKN-UHFFFAOYSA-N CC(CO)C1CCC(C)(O1)C=C InChI=1S/C10H18O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,8-9,11H,1,5-7H2,2-3H3 2-(5-ethenyl-5-methyloxolan-2-yl)propan-1-ol 170.25 526973 BXGC0007821 Linalool C10H18O CDOSHBSSFJOMGT-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C=C InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 3,7-dimethylocta-1,6-dien-3-ol 154.25 6549 CHEMBL25306 BXGC0007822 L-Linalool C10H18O CDOSHBSSFJOMGT-SNVBAGLBSA-N CC(C)=CCC[C@](C)(O)C=C InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1 (3S)-3,7-dimethylocta-1,6-dien-3-ol 154.25 67179 BXGC0007823 Geranic acid C10H16O2 ZHYZQXUYZJNEHD-UHFFFAOYSA-N CC(C)=CCCC(C)=CC(O)=O InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12) 3,7-dimethylocta-2,6-dienoic acid 168.23 9989 CHEMBL3182124 BXGC0007824 Nerol C10H18O GLZPCOQZEFWAFX-YFHOEESVSA-N CC(C)=CCC\C(C)=C/CO InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- (2Z)-3,7-dimethylocta-2,6-dien-1-ol 154.25 643820 NZZ 50036946 CHEMBL452683 BXGC0007825 (Z)-alpha-Ocimene C10H16 XJPBRODHZKDRCB-NTMALXAHSA-N CC(=C)CC\C=C(\C)C=C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8- (3Z)-3,7-dimethylocta-1,3,7-triene 136.23 5463455 BXGC0007826 Kanokoside D C27H44O16 AKTRFOPOAKDICT-UHFFFAOYSA-N CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CC(O)C(CO)C12 InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3 6-hydroxy-7-(hydroxymethyl)-4-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate 624.63 75144768 BXGC0007827 Myrcenol C10H18O DUNCVNHORHNONW-UHFFFAOYSA-N CC(C)(O)CCCC(=C)C=C InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3 2-methyl-6-methylideneoct-7-en-2-ol 154.25 10975 BXGC0007828 1,3,5,11-Bisabolatetraen-10-one C15H20O JVRYIUOXNFDSNU-UHFFFAOYSA-N CC(CCC(=O)C(C)=C)C1=CC=C(C)C=C1 InChI=1S/C15H20O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,13H,1,7,10H2,2-4H3 2-methyl-6-(4-methylphenyl)hept-1-en-3-one 216.32 71413571 BXGC0007829 1,3,5-Bisabolatrien-10-one C15H22O UWAKTEDKARQVDV-UHFFFAOYSA-N CC(C)C(=O)CCC(C)C1=CC=C(C)C=C1 InChI=1S/C15H22O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11,13H,7,10H2,1-4H3 2-methyl-6-(4-methylphenyl)heptan-3-one 218.33 71360448 BXGC0007830 (S)-Bilobanone C15H20O2 ORQIZUYAGXZVPI-UHFFFAOYSA-N CC(C)CC1=CC(=CO1)C1CC=C(C)C(=O)C1 InChI=1S/C15H20O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12H,5-6,8H2,1-3H3 2-methyl-5-[5-(2-methylpropyl)furan-3-yl]cyclohex-2-en-1-one 232.32 12308753 BXGC0007831 beta-Bisabolol C15H26O WTVHAMTYZJGJLJ-LSDHHAIUSA-N C[C@@H](CCC=C(C)C)[C@]1(O)CCC(C)=CC1 InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3/t14-,15+/m0/s1 (1S)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]cyclohex-3-en-1-ol 222.37 12300146 BXGC0007832 4-Thujanol C10H18O KXSDPILWMGFJMM-UHFFFAOYSA-N CC(C)C12CC1C(C)(O)CC2 InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol 154.25 62367 BXGC0007833 (1R,4S,5R)-4-Thujanol C10H18O KXSDPILWMGFJMM-XMCUXHSSSA-N CC(C)[C@@]12C[C@H]1[C@@](C)(O)CC2 InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10?/m0/s1 (1R,2S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol 154.25 12315154 BXGC0007834 (+)-3-Thujone C10H16O USMNOWBWPHYOEA-XKSSXDPKSA-N CC(C)[C@@]12C[C@@H]1[C@H](C)C(=O)C2 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1 (1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one 152.23 91456 CHEMBL3277898 BXGC0007835 (-)-3-Isothujone C10H16O USMNOWBWPHYOEA-MRTMQBJTSA-N CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1 (1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one 152.23 261491 CHEMBL1444078 BXGC0007836 (1'R)-Nepetalic acid C10H16O3 RGTMAXSVLBZNEL-UHFFFAOYSA-N CC(C=O)C1CCC(C)C1C(O)=O InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13) 2-methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carboxylic acid 184.23 12313272 BXGC0007837 (3S,6E)-6-Caryophyllen-15-al C15H24O VLWNRFXSKLVVEB-WZUFQYTHSA-N C\C1=C\CCC(C=O)C2CC(C)(C)C2CC1 InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)13-9-15(2,3)14(13)8-7-11/h5,10,12-14H,4,6-9H2,1-3H3/b11-5- (5Z)-6,10,10-trimethylbicyclo[7.2.0]undec-5-ene-2-carbaldehyde 220.35 131751915 BXGC0007838 Alloalantolactone C15H20O2 OTDVFDVEFZSECW-UHFFFAOYSA-N CC1=C2CC3C(CC2(C)CCC1)OC(=O)C3=C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11,13H,2,4-8H2,1,3H3 5,8a-dimethyl-3-methylidene-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 232.32 315677 BXGC0007839 Isorhamnetin 4'-glucoside C22H22O12 VTDBDVABTGGRMO-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3 3,5,7-trihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 478.4 73157059 BXGC0007840 Demethyloleuropein C24H30O13 HKVGJQVJNQRJPO-VTDDDATNSA-N [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C/C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(O)=O InChI=1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4,7,10,13,17,19-21,23-27,29-31H,5-6,8-9H2,1H3,(H,32,33)/b12-2+/t13-,17+,19+,20-,21+,23-,24-/m0/s1 (3Z)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid 526.49 6450302 BXGC0007841 [6]-Gingerdiol 4'-glucoside C23H38O9 NIZBVVCYJIIIMW-UHFFFAOYSA-N CCCCCC(O)CC(O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C23H38O9/c1-3-4-5-6-15(25)12-16(26)9-7-14-8-10-17(18(11-14)30-2)31-23-22(29)21(28)20(27)19(13-24)32-23/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3 2-[4-(3,5-dihydroxydecyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 458.54 85182103 BXGC0007842 [6]-Gingerdiol 5-glucoside C23H38O9 IJSYHUFAWPXPKA-UHFFFAOYSA-N CCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC1OC(CO)C(O)C(O)C1O InChI=1S/C23H38O9/c1-3-4-5-6-16(31-23-22(29)21(28)20(27)19(13-24)32-23)12-15(25)9-7-14-8-10-17(26)18(11-14)30-2/h8,10-11,15-16,19-29H,3-7,9,12-13H2,1-2H3 2-{[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 458.54 85163169 BXGC0007843 (1beta,8beta)-1,8-Dihydroxy-3,7(11)-eudesmadien-12,8-olide C15H20O4 OHYLFUASNKOIGF-UHFFFAOYSA-N CC1=C2CC3C(C)=CCC(O)C3(C)CC2(O)OC1=O InChI=1S/C15H20O4/c1-8-4-5-12(16)14(3)7-15(18)11(6-10(8)14)9(2)13(17)19-15/h4,10,12,16,18H,5-7H2,1-3H3 8,9a-dihydroxy-3,5,8a-trimethyl-2H,4H,4aH,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 264.32 131751916 BXGC0007844 (-)-Pinocampheol C10H18O REPVLJRCJUVQFA-LURQLKTLSA-N C[C@@H]1[C@@H]2C[C@H](C[C@H]1O)C2(C)C InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7-,8+,9-/m1/s1 (1S,2R,3R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol 154.25 7271803 BXGC0007845 (-)-Pinocamphone C10H16O MQPHVIPKLRXGDJ-PRJMDXOYSA-N C[C@@H]1[C@@H]2C[C@H](CC1=O)C2(C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1 (1S,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one 152.23 6427105 BXGC0007846 Verbenol C10H16O WONIGEXYPVIKFS-UHFFFAOYSA-N CC1=CC(O)C2CC1C2(C)C InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol 152.24 61126 BXGC0007847 Pinocarvone C10H14O TZDMGBLPGZXHJI-UHFFFAOYSA-N CC1(C)C2CC1C(=C)C(=O)C2 InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one 150.22 121719 BXGC0007848 Vulgarin C15H20O4 NGPDZEACIWDCKX-UHFFFAOYSA-N CC1C2CCC3(C)C(C2OC1=O)C(C)(O)C=CC3=O InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3 9-hydroxy-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,6H,9H,9aH,9bH-naphtho[1,2-b]furan-2,6-dione 264.32 619337 BXGC0007849 S-Furanopetasitin C24H32O5S DZIJJEZRPMYRRP-QFPWAJRASA-N CS\C=C\C(=O)OC1CCC2CC3=C(C(OC(=O)C(\C)=C\C)C2(C)C1C)C(C)=CO3 InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10+,14-7+ 3,4a,5-trimethyl-6-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]oxy}-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 432.57 131751917 BXGC0007850 2,5-Diethyl-3-methylpyrazine C9H14N2 RJIREWQSLPRZFG-UHFFFAOYSA-N CCC1=NC(C)=C(CC)N=C1 InChI=1S/C9H14N2/c1-4-8-6-10-9(5-2)7(3)11-8/h6H,4-5H2,1-3H3 2,5-diethyl-3-methylpyrazine 150.22 36225 BXGC0007851 4-[(2-Furanylmethyl)thio]-2-pentanone C10H14O2S IUNKNKANRUMCNL-UHFFFAOYSA-N CC(CC(C)=O)SCC1=CC=CO1 InChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3 4-[(furan-2-ylmethyl)sulfanyl]pentan-2-one 198.28 3025939 BXGC0007852 3-Epiarmefolin C15H20O4 VRHFGDDYTIJYIX-UHFFFAOYSA-N CC1=C2C3OC(=O)C(=C)C3CCC2(C)C(O)CC1O InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-11,13,16-17H,1,4-6H2,2-3H3 6,8-dihydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one 264.32 13944253 BXGC0007853 Acetyldeoxynivalenol C17H22O7 ADFIQZBYNGPCGY-UHFFFAOYSA-N CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(=O)C(O)C21CO InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3 3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,?]dodecan]-5'-en-10'-yl acetate 338.35 104759 BXGC0007854 6,7-Dihydro-2,3-dimethyl-5H-cyclopentapyrazine C9H12N2 AIKNQWWUQFXNAZ-UHFFFAOYSA-N CC1=NC2=C(CCC2)N=C1C InChI=1S/C9H12N2/c1-6-7(2)11-9-5-3-4-8(9)10-6/h3-5H2,1-2H3 2,3-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine 148.21 6428802 BXGC0007855 Cycloionone C13H20O KYOSLSFHZKIUEM-UHFFFAOYSA-N CC1=CC=C2C(C)(C)CCCC2(C)O1 InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h6-7H,5,8-9H2,1-4H3 2,5,5,8a-tetramethyl-6,7,8,8a-tetrahydro-5H-chromene 192.3 110664 BXGC0007856 p-Menthane-3,8-diol C10H20O2 LMXFTMYMHGYJEI-UHFFFAOYSA-N CC1CCC(C(O)C1)C(C)(C)O InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3 2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol 172.27 556998 BXGC0007857 6-Angeloylfuranofukinol C20H28O4 QSXNOUPYXMWUKT-IZZDOVSWSA-N C\C=C(/C)C(=O)OC1C2=C(CC3CCC(O)C(C)C13C)OC=C2C InChI=1S/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6+ 6-hydroxy-3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 332.43 6374435 BXGC0007858 Furanojaponin C20H28O3 DDJITDJHDCLHOK-WUXMJOGZSA-N C\C=C(/C)C(=O)OC1CC(C)C2(C)CC3=C(CC2C1)OC=C3C InChI=1S/C20H28O3/c1-6-12(2)19(21)23-16-7-14(4)20(5)10-17-13(3)11-22-18(17)9-15(20)8-16/h6,11,14-16H,7-10H2,1-5H3/b12-6+ 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-7-yl (2E)-2-methylbut-2-enoate 316.43 131751918 BXGC0007859 Furoeremophilone 1 C15H20O2 MHEQQQWHNMVBFL-UHFFFAOYSA-N CC1CCC(=O)C2CC3=C(CC12C)C(C)=CO3 InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3 3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-8-one 232.32 5187560 BXGC0007860 3-Mercapto-3-methyl-1-butanol C5H12OS GBCGIJAYTBMFHI-UHFFFAOYSA-N CC(C)(S)CCO InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3 3-methyl-3-sulfanylbutan-1-ol 120.21 520682 BXGC0007861 4,11,13,15-Tetrahydroridentin B C15H24O4 GAPZIAIPNAGPQZ-UIUPBXLSSA-N [H][C@@]12[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]1(C)[C@H](O)C[C@H](O)[C@@H]2C InChI=1S/C15H24O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7-13,16-17H,4-6H2,1-3H3/t7-,8-,9-,10-,11+,12+,13-,15-/m0/s1 (3S,3aS,5aR,6R,8S,9R,9aS,9bS)-6,8-dihydroxy-3,5a,9-trimethyl-dodecahydronaphtho[1,2-b]furan-2-one 268.35 15540432 BXGC0007862 Arabsin C15H22O4 SCHUPVUUEKIZGP-UHFFFAOYSA-N CC1C2C(OC1=O)C1C(C)C(=O)CCC1(C)CC2O InChI=1S/C15H22O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h7-8,10-13,17H,4-6H2,1-3H3 4-hydroxy-3,5a,9-trimethyl-dodecahydronaphtho[1,2-b]furan-2,8-dione 266.33 131751919 BXGC0007863 Alkhanol C15H22O4 FTWSMHMWRDSQDU-UHFFFAOYSA-N CC1C2CCC3(C)C(O)CC(O)C(C)=C3C2OC1=O InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-11,13,16-17H,4-6H2,1-3H3 6,8-dihydroxy-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2-one 266.33 13944248 BXGC0007864 Shyobunyl acetate C17H28O2 YDQZSIGUGOIRSL-UHFFFAOYSA-N CC(C)C1CCC(C)(C=C)C(C1OC(C)=O)C(C)=C InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11(2)3)16(19-13(6)18)15(17)12(4)5/h8,11,14-16H,1,4,9-10H2,2-3,5-7H3 3-ethenyl-3-methyl-2-(prop-1-en-2-yl)-6-(propan-2-yl)cyclohexyl acetate 264.4 131751920 BXGC0007865 (Z)-2,6,10-Bisabolatriene C15H24 XBGUIVFBMBVUEG-PFONDFGASA-N CC(C)=CCC\C(C)=C1/CCC(C)=CC1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14- (4E)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene 204.35 5352437 BXGC0007866 S-beta-Bisabolene C15H24 XZRVRYFILCSYSP-UHFFFAOYSA-N CC(C)=CCCC(=C)C1CCC(C)=CC1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3 1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene 204.36 403919 CHEMBL2001434 BXGC0007867 Curzerenone C15H18O2 ZVMJXSJCBLRAPD-UHFFFAOYSA-N CC(=C)C1C(=O)C2=C(CC1(C)C=C)OC=C2C InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3 6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran-4-one 230.3 5315433 BXGC0007868 Deoxynivalenol C15H20O6 LINOMUASTDIRTM-UHFFFAOYSA-N CC1=CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(O)C1=O InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3 3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,?]dodecan]-5'-en-4'-one 296.32 430147 BXGC0007869 beta-Sesquiphellandrene C15H24 PHWISBHSBNDZDX-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC(=C)C=C1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3 3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohex-1-ene 204.36 519764 BXGC0007870 Zingiberene C15H24 KKOXKGNSUHTUBV-UHFFFAOYSA-N CC(CCC=C(C)C)C1CC=C(C)C=C1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3 2-methyl-5-(6-methylhept-5-en-2-yl)cyclohexa-1,3-diene 204.35 521253 BXGC0007871 2,3,4-Trimethyl-3-pentanol C8H18O PLSMHHUFDLYURK-UHFFFAOYSA-N CC(C)C(C)(O)C(C)C InChI=1S/C8H18O/c1-6(2)8(5,9)7(3)4/h6-7,9H,1-5H3 2,3,4-trimethylpentan-3-ol 130.23 520484 BXGC0007872 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol C13H24O VSYLEWGIVLSDIY-UHFFFAOYSA-N CC(O)CCC1=C(C)CCCC1(C)C InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3 4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-ol 196.33 579336 BXGC0007873 2-Methyl-3-(2-methylpropyl)pyrazine C9H14N2 ZHMIODDNZRIENW-UHFFFAOYSA-N CC(C)CC1=C(C)N=CC=N1 InChI=1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3 2-methyl-3-(2-methylpropyl)pyrazine 150.22 26333 CHEMBL95102 BXGC0007874 2-Heptylfuran C11H18O BHTUFJXTYNLISA-UHFFFAOYSA-N CCCCCCCC1=CC=CO1 InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3 2-heptylfuran 166.26 19603 BXGC0007875 3-Mercapto-3-methylbutyl formate C6H12O2S VTAPYUYITKYXJB-UHFFFAOYSA-N CC(C)(S)CCOC=O InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3 3-methyl-3-sulfanylbutyl formate 148.22 526487 BXGC0007876 4-Methoxy-2-methyl-2-butanethiol C6H14OS XVHGKKGBUDMTIQ-UHFFFAOYSA-N COCCC(C)(C)S InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3 4-methoxy-2-methylbutane-2-thiol 134.24 526195 BXGC0007877 (2E,4E)-Decadien-1-ol C10H18O NUBWFSDCZULDCI-BLHCBFLLSA-N CCCCC\C=C\C=C\CO InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-9,11H,2-5,10H2,1H3/b7-6+,9-8+ (2E,4E)-deca-2,4-dien-1-ol 154.25 5362696 BXGC0007878 (-)-alpha-Bisabolol C15H26O RGZSQWQPBWRIAQ-LSDHHAIUSA-N [H][C@]1(CCC(C)=CC1)[C@](C)(O)CCC=C(C)C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1 (2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol 222.37 1549992 CHEMBL1171719 BXGC0007879 (R)-2,5,11-Bisabolatriene C15H24 XISBISVWIJDEQH-UHFFFAOYSA-N CC(CCCC(C)=C)C1=CCC(C)=CC1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h8,11,14H,1,5-7,9-10H2,2-4H3 1-methyl-4-(6-methylhept-6-en-2-yl)cyclohexa-1,4-diene 204.35 5316213 BXGC0007880 (Z)-10,11-Dihydro-alpha-atlantone C15H22O OJEFBZMKKJTKKK-RAXLEYEMSA-N CC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC1 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10- (5Z)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one 218.33 12299866 BXGC0007881 Alkhanin C15H20O4 RARZBOWMYCHUMB-UHFFFAOYSA-N CC1C2CCC3(C)C(O)CC(=O)C(C)=C3C2OC1=O InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9,11,13,17H,4-6H2,1-3H3 6-hydroxy-3,5a,9-trimethyl-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2,8-dione 264.32 13944243 BXGC0007882 cis-3-Hexenyl lactate C9H16O3 NNLLMULULOBXBY-PLNGDYQASA-N CC\C=C/CCOC(=O)C(C)O InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4- (3Z)-hex-3-en-1-yl 2-hydroxypropanoate 172.22 5364231 BXGC0007883 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside C21H30O12 BZWPYDSZGOMZNC-GQCTYLIASA-N COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)=C1 InChI=1S/C21H30O12/c1-21(29,10-22)15(24)9-32-20-19(28)18(27)17(26)14(33-20)8-31-16(25)6-4-11-3-5-12(23)13(7-11)30-2/h3-7,14-15,17-20,22-24,26-29H,8-10H2,1-2H3/b6-4+ [3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 474.46 131751922 BXGC0007884 2,6-Dimethoxy-4-propylphenol C11H16O3 YHEWWEXPVKCVFY-UHFFFAOYSA-N CCCC1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C11H16O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h6-7,12H,4-5H2,1-3H3 2,6-dimethoxy-4-propylphenol 196.24 524975 BXGC0007885 2-Methylpropyl hexanoate C10H20O2 UXUPPWPIGVTVQI-UHFFFAOYSA-N CCCCCC(=O)OCC(C)C InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3 2-methylpropyl hexanoate 172.26 7775 BXGC0007886 Pentyl hexanoate C11H22O2 WRFZKAGPPQGDDQ-UHFFFAOYSA-N CCCCCOC(=O)CCCCC InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3 pentyl hexanoate 186.29 10886 CHEMBL3187784 BXGC0007887 6''-O-alpha-D-Galactopyranosylciceritol C25H44O21 UMROTOJYTIKHPJ-NKPCKLMGSA-N CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C25H44O21/c1-40-21-15(34)14(33)16(35)22(20(21)39)46-25-19(38)13(32)10(29)7(45-25)4-42-24-18(37)12(31)9(28)6(44-24)3-41-23-17(36)11(30)8(27)5(2-26)43-23/h5-39H,2-4H2,1H3/t5-,6-,7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21-,22+,23+,24+,2 (1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol 680.6 101063773 BXGC0007888 Glucosinalbin 4-rhamnoside C20H29NO14S2 DMPSBIMDSBBEQA-CIAFOILYSA-N CC1OC(OC2=CC=C(C\C(SC3OC(CO)C(O)C(O)C3O)=N/OS(O)(=O)=O)C=C2)C(O)C(O)C1O InChI=1S/C20H29NO14S2/c1-8-13(23)15(25)17(27)19(32-8)33-10-4-2-9(3-5-10)6-12(21-35-37(29,30)31)36-20-18(28)16(26)14(24)11(7-22)34-20/h2-5,8,11,13-20,22-28H,6-7H2,1H3,(H,29,30,31)/b21-12+ {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}ethylidene)amino]oxy}sulfonic acid 571.57 131751923 BXGC0007889 Schidigerasaponin F1 C44H72O18 CZBXLGUXHJJJMB-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C44H72O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-41-38(61-40-36(54)34(52)32(50)28(14-45)58-40)37(33(51)29(15-46)59-41)60-39-35(53)31(49)25(48)17-55-39/h18-41,45-54H,5-17H2,1-4H3 2-{[5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 889.03 73798946 BXGC0007890 Schidigerasaponin F2 C39H64O14 ZGVRGXGXZKITGK-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 756.92 14102069 BXGC0007891 b-Chlorogenin 3-[2'',4''-dirhamnosylglucoside] C45H74O17 AXDIWOQMQMPLJH-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H74O17/c1-18-7-12-45(55-17-18)19(2)30-28(62-45)15-25-23-14-27(47)26-13-22(8-10-43(26,5)24(23)9-11-44(25,30)6)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3 2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-19'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 887.06 72964728 BXGC0007892 Schidigeragenin C C27H42O4 VCEIEQKXIVAQBX-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(O)C(O)CC5(C)C4CCC23C)OC11CCC(=C)CO1 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h16-24,28-29H,1,5-14H2,2-4H3 7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15',16'-diol 430.62 85251748 BXGC0007893 Schidigerasaponin C1 C44H70O18 SEEFJRURFRVKII-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(=C)CO1 InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-41-38(61-40-36(54)34(52)32(50)28(14-45)58-40)37(33(51)29(15-46)59-41)60-39-35(53)31(49)25(48)17-55-39/h19-41,45-54H,1,5-17H2,2-4H3 2-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 887.02 73109513 BXGC0007894 Schidigerasaponin C2 C39H62O14 AQYRNJPPAIKAIO-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(=C)CO1 InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 754.9 85286739 BXGC0007895 Foetidissimoside B C63H100O31 FYEQTPKVWSYEIB-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OCC(O)C(O)C1O InChI=1S/C63H100O31/c1-23-45(89-51-40(75)34(69)26(65)20-83-51)47(91-52-43(78)46(28(67)22-84-52)90-53-41(76)37(72)36(71)29(19-64)87-53)44(79)55(86-23)93-49-35(70)27(66)21-85-56(49)94-57(82)63-16-15-58(2,3)17-25(63)24-9-10-31-60(6)13-12-33(88-54-42(77)38(73 6-{[8a-({[3-({4-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4 1353.45 75048836 BXGC0007896 Gladiatoside C2 C29H26O12 LEIRBJWWXASKQN-UHFFFAOYSA-N COC1=CC=CC=C1C(=O)OC1C(O)C(O)C(C)OC1OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)=C1 InChI=1S/C29H26O12/c1-13-22(32)24(34)27(41-28(36)17-5-3-4-6-19(17)37-2)29(38-13)39-16-11-18(31)21-20(12-16)40-26(25(35)23(21)33)14-7-9-15(30)10-8-14/h3-13,22,24,27,29-32,34-35H,1-2H3 2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate 566.51 85261790 BXGC0007897 Gladiatoside C1 C29H26O12 NEPVCTKYHYAHAZ-UHFFFAOYSA-N COC1=CC=CC=C1C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O InChI=1S/C29H26O12/c1-13-22(32)27(41-28(36)17-5-3-4-6-19(17)37-2)25(35)29(38-13)39-16-11-18(31)21-20(12-16)40-26(24(34)23(21)33)14-7-9-15(30)10-8-14/h3-13,22,25,27,29-32,34-35H,1-2H3 2-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate 566.51 85277876 BXGC0007898 Gladiatoside B3 C47H56O25 CJBYOKRHBBYDIV-UHFFFAOYSA-N COC1=C(C=CC=C1)C(=O)OC1C(O)C(O)C(C)OC1OC1=CC(O)=C2C(OC(C3=CC=C(O)C=C3)=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2=O)=C1 InChI=1S/C47H56O25/c1-16-28(50)33(55)37(59)44(64-16)63-15-26-31(53)36(58)42(72-45-38(60)34(56)29(51)17(2)65-45)47(69-26)71-40-32(54)27-23(49)13-21(14-25(27)68-39(40)19-9-11-20(48)12-10-19)67-46-41(35(57)30(52)18(3)66-46)70-43(61)22-7-5-6-8-24(22)62-4/h5-1 2-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate 1020.93 85221256 BXGC0007899 Gladiatoside B2 C47H56O25 VUBCUXVHRXVASQ-UHFFFAOYSA-N COC1=C(C=CC=C1)C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C3=O)=C2)C1O InChI=1S/C47H56O25/c1-16-28(50)33(55)36(58)44(64-16)63-15-26-31(53)35(57)42(72-45-37(59)34(56)29(51)17(2)65-45)47(69-26)71-41-32(54)27-23(49)13-21(14-25(27)68-39(41)19-9-11-20(48)12-10-19)67-46-38(60)40(30(52)18(3)66-46)70-43(61)22-7-5-6-8-24(22)62-4/h5-1 2-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate 1020.93 85263314 BXGC0007900 Gladiatoside B1 C47H56O25 NSMFKKWRTGCCJP-UHFFFAOYSA-N COC1=C(C=CC=C1)C(=O)OC1C(C)OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C3=O)=C2)C(O)C1O InChI=1S/C47H56O25/c1-16-28(50)32(54)36(58)44(64-16)63-15-26-30(52)34(56)42(72-46-37(59)33(55)29(51)17(2)65-46)47(69-26)71-41-31(53)27-23(49)13-21(14-25(27)68-40(41)19-9-11-20(48)12-10-19)67-45-38(60)35(57)39(18(3)66-45)70-43(61)22-7-5-6-8-24(22)62-4/h5-1 6-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl 2-methoxybenzoate 1020.93 73109771 BXGC0007901 Gladiatoside A3 C47H56O26 UVIPIMQKEJUCMV-UHFFFAOYSA-N COC1=C(C=CC=C1)C(=O)OC1C(O)C(O)C(C)OC1OC1=CC(O)=C2C(OC(C3=CC=C(O)C=C3)=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2=O)=C1 InChI=1S/C47H56O26/c1-16-28(51)33(56)37(60)44(65-16)64-15-26-31(54)36(59)42(73-45-38(61)34(57)30(53)25(14-48)69-45)47(70-26)72-40-32(55)27-22(50)12-20(13-24(27)68-39(40)18-8-10-19(49)11-9-18)67-46-41(35(58)29(52)17(2)66-46)71-43(62)21-6-4-5-7-23(21)63-3/h 2-({3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate 1036.93 85175906 BXGC0007902 Gladiatoside A2 C47H56O26 QTJCVGUOWJYLGH-UHFFFAOYSA-N COC1=C(C=CC=C1)C(=O)OC1C(O)C(C)OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3=O)=C2)C1O InChI=1S/C47H56O26/c1-16-28(51)33(56)36(59)44(65-16)64-15-26-31(54)35(58)42(73-45-37(60)34(57)30(53)25(14-48)69-45)47(70-26)72-41-32(55)27-22(50)12-20(13-24(27)68-39(41)18-8-10-19(49)11-9-18)67-46-38(61)40(29(52)17(2)66-46)71-43(62)21-6-4-5-7-23(21)63-3/h 2-({3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-3,5-dihydroxy-6-methyloxan-4-yl 2-methoxybenzoate 1036.93 85221277 BXGC0007903 Gladiatoside A1 C47H56O26 OXADVNUEZRYSAH-UHFFFAOYSA-N COC1=C(C=CC=C1)C(=O)OC1C(C)OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3=O)=C2)C(O)C1O InChI=1S/C47H56O26/c1-16-28(51)32(55)36(59)44(65-16)64-15-26-30(53)34(57)42(73-46-37(60)33(56)29(52)25(14-48)69-46)47(70-26)72-41-31(54)27-22(50)12-20(13-24(27)68-40(41)18-8-10-19(49)11-9-18)67-45-38(61)35(58)39(17(2)66-45)71-43(62)21-6-4-5-7-23(21)63-3/h 6-({3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl 2-methoxybenzoate 1036.93 85229862 BXGC0007904 Annoglabasin E C20H32O3 LKXILSFITASWCO-UHFFFAOYSA-N CC1(CO)CCCC2(C)C3CCC4CC3(CC4C(O)=O)CCC12 InChI=1S/C20H32O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h13-16,21H,3-12H2,1-2H3,(H,22,23) 5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-14-carboxylic acid 320.47 75969210 BXGC0007905 Annoglabasin C C23H34O6 USYOOQFISINJLZ-UHFFFAOYSA-N COC(=O)C1(CC23CC1CCC2C1(C)CCCC(C)(C1CC3)C(O)=O)OC(C)=O InChI=1S/C23H34O6/c1-14(24)29-23(19(27)28-4)13-22-11-8-16-20(2,17(22)7-6-15(23)12-22)9-5-10-21(16,3)18(25)26/h15-17H,5-13H2,1-4H3,(H,25,26) 14-(acetyloxy)-14-(methoxycarbonyl)-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 406.51 85217363 BXGC0007906 Quercetin 7-glucuronide 3-rhamnoside C27H28O17 WKPJKGBJWOCOIM-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H28O17/c1-7-15(31)17(33)20(36)26(40-7)43-23-16(32)14-12(30)5-9(41-27-21(37)18(34)19(35)24(44-27)25(38)39)6-13(14)42-22(23)8-2-3-10(28)11(29)4-8/h2-7,15,17-21,24,26-31,33-37H,1H3,(H,38,39) 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 624.5 131751924 BXGC0007907 Momordicasaponin I C76H120O40 ITTILXNWLDHOGR-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(C)C(O)C(O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(OC6OCC(O)C(O)C6O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C76H120O40/c1-26-38(82)44(88)49(93)64(103-26)111-56-51(95)58(61(98)99)113-69(60(56)115-65-50(94)45(89)42(86)33(21-77)106-65)108-37-13-14-72(6)35(73(37,7)25-79)12-15-75(9)36(72)11-10-29-30-20-71(4,5)16-18-76(30,19-17-74(29,75)8)70(100)116-68-59(46 6-({8a-[({3-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2, 1673.74 74820303 BXGC0007908 Momordicasaponin II C76H120O41 MBOSQJXNWZRRFQ-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(O)C(O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(OC6OCC(O)C(O)C6O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C76H120O41/c1-25-38(83)44(89)49(94)64(104-25)112-56-51(96)58(61(99)100)114-69(60(56)116-65-50(95)45(90)42(87)32(20-77)107-65)109-37-13-14-72(6)34(73(37,7)24-79)12-15-74(8)35(72)11-10-28-29-18-71(4,5)16-17-76(29,36(82)19-75(28,74)9)70(101)117-68-5 6-({8a-[({3-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexam 1689.74 131751931 BXGC0007909 Trigoneoside XIIb C45H74O18 LWXZBNGSFONONO-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5=CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15- 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-17-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 903.06 85175693 BXGC0007910 Licofuranocoumarin C21H20O7 GAUFLNQQCSXBPK-UHFFFAOYSA-N COC1=C2CC(OC2=CC2=C1C=C(C(=O)O2)C1=C(O)C=C(O)C=C1)C(C)(C)O InChI=1S/C21H20O7/c1-21(2,25)18-8-14-16(27-18)9-17-13(19(14)26-3)7-12(20(24)28-17)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-23,25H,8H2,1-3H3 6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2H,3H,7H-furo[3,2-g]chromen-7-one 384.38 5319001 BXGC0007911 6-Hydroxydesacetyluvaricin (incorr.) C35H62O7 RVEYLRYYFXLLCT-UHFFFAOYSA-N CCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CCCC1=CC(C)OC1=O InChI=1S/C35H62O7/c1-3-4-5-6-10-13-19-29(37)31-21-23-33(41-31)34-24-22-32(42-34)30(38)20-14-11-8-7-9-12-17-28(36)18-15-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3 3-(4,13-dihydroxy-13-{5-[5-(1-hydroxynonyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5-methyl-2,5-dihydrofuran-2-one 594.86 131751939 BXGC0007912 Campesteryl p-coumarate C37H54O3 OOLXGDSPUCDFAL-WQRHYEAKSA-N CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)\C=C/C1=CC=C(O)C=C1 InChI=1S/C37H54O3/c1-24(2)25(3)7-8-26(4)32-16-17-33-31-15-12-28-23-30(19-21-36(28,5)34(31)20-22-37(32,33)6)40-35(39)18-11-27-9-13-29(38)14-10-27/h9-14,18,24-26,30-34,38H,7-8,15-17,19-23H2,1-6H3/b18-11- 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate 546.82 131751940 BXGC0007913 Campesteryl caffeate C37H54O4 ZXDDRZYEBDQKAY-YBEGLDIGSA-N CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C37H54O4/c1-23(2)24(3)7-8-25(4)30-13-14-31-29-12-11-27-22-28(17-19-36(27,5)32(29)18-20-37(30,31)6)41-35(40)16-10-26-9-15-33(38)34(39)21-26/h9-11,15-16,21,23-25,28-32,38-39H,7-8,12-14,17-20,22H2,1-6H3/b16-10- 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate 562.82 131751941 BXGC0007914 Campesteryl ferulate C38H56O4 SWIWTAJTJOYCTB-BOPFTXTBSA-N COC1=C(O)C=CC(\C=C/C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=C1 InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11- 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 576.85 131751942 BXGC0007915 Campesteryl alpha-linolenate C46H76O2 SOZHSICUHFFXDQ-YOILPLPUSA-N CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h9-10,12-13,15-16,26,35-37,39-43H,8,11,14,17-25,27-34H2,1-7H3/b10-9-,13-12-,16-15- 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 661.09 131751943 BXGC0007916 Campesteryl linoleate C46H78O2 DWTYTVTUGPAKRN-QGLGPCELSA-N CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15- 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate 663.11 131751944 BXGC0007917 Campesteryl elaidate C46H80O2 PBJGXWXGARTUCF-NXVVXOECSA-N CCCCCCCC\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C InChI=1S/C46H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,26,35-37,39-43H,8-14,17-25,27-34H2,1-7H3/b16-15- 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl (9Z)-octadec-9-enoate 665.13 131751945 BXGC0007918 Campesteryl stearate C46H82O2 MUHWUERCGJWBKA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C InChI=1S/C46H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h26,35-37,39-43H,8-25,27-34H2,1-7H3 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl octadecanoate 667.14 13828683 BXGC0007919 Campesteryl brassidate C50H88O2 SVGTUNXQTXZOHW-FOCLMDBBSA-N CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C InChI=1S/C50H88O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h15-16,30,39-41,43-47H,8-14,17-29,31-38H2,1-7H3/b16-15+ 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl (13E)-docos-13-enoate 721.23 13828691 BXGC0007920 Campesterol 6'-hexadecanoylglucoside C50H88O7 DAPLORBFRRJHHY-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C(O)C(O)C1O InChI=1S/C50H88O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h24,34-36,38-43,45-48,52-54H,8-23,25-33H2,1-7H3 (6-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate 801.23 13051625 BXGC0007921 Campesterol 6'-(9Z-octadecenoyl)-glucoside C52H90O7 SZVZHAIFWPRDNE-NXVVXOECSA-N CCCCCCCC\C=C/CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)C(O)C(O)C1O InChI=1S/C52H90O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h15-16,26,36-38,40-45,47-50,54-56H,8-14,17-25,27-35H2 (6-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (9Z)-octadec-9-enoate 827.27 131751946 BXGC0007922 Cholesteryl ferulate C37H54O4 CPBQNAKTSMCPNH-GZTJUZNOSA-N COC1=CC(\C=C\C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=CC=C1O InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11+ 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 562.82 22375086 BXGC0007923 (E)-2-Glucosyl-3,4',5-trihydroxystilbene C20H22O8 ISYJYFWUXHMCFY-DAFODLJHSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C=C1\C=C\C1=CC=C(O)C=C1 InChI=1S/C20H22O8/c21-9-15-17(25)18(26)19(27)20(28-15)16-11(7-13(23)8-14(16)24)4-1-10-2-5-12(22)6-3-10/h1-8,15,17-27H,9H2/b4-1+ 2-{2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol 390.38 13851701 BXGC0007924 Cycloartanyl ferulate C40H60O4 MFIVAYYVKCBONU-GHRIWEEISA-N COC1=CC(\C=C\C(=O)OC2CCC34CC33CCC5(C)C(CCC5(C)C3CCC4C2(C)C)C(C)CCCC(C)C)=CC=C1O InChI=1S/C40H60O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h12-14,17,24,26-27,29,32-34,41H,9-11,15-16,18-23,25H2,1-8H3/b17-13+ 7,7,12,16-tetramethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 604.9 59271038 BXGC0007925 Uzarigenin 3-[xylosyl-(1->2)-rhamnoside] C34H52O12 MNZAIHQSWNCDQA-UHFFFAOYSA-N CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(OC2OCC(O)C(O)C2O)C(O)C1O InChI=1S/C34H52O12/c1-16-25(37)27(39)29(46-30-28(40)26(38)23(35)15-43-30)31(44-16)45-19-6-9-32(2)18(13-19)4-5-22-21(32)7-10-33(3)20(8-11-34(22,33)41)17-12-24(36)42-14-17/h12,16,18-23,25-31,35,37-41H,4-11,13-15H2,1-3H3 4-[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl]-2,5-dihydrofuran-2-one 652.77 131751947 BXGC0007926 Cyclopassifloic acid E C31H52O8 DXAVXXNAJINCIJ-UHFFFAOYSA-N CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O InChI=1S/C31H52O8/c1-17(2)30(39,16-32)12-10-27(5,38)23-18(33)14-26(4)19-7-8-20-28(6,24(36)37)21(34)13-22(35)31(20)15-29(19,31)11-9-25(23,26)3/h17-23,32-35,38-39H,7-16H2,1-6H3,(H,36,37) 4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylic acid 552.74 73801614 BXGC0007927 3-O-p-trans-Coumaroylalphitolic acid C39H54O6 AQHKWALTXQHZKK-XNTDXEJSSA-N CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C12)C(O)=O InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+ 16-hydroxy-17-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosane-5-carboxylic acid 618.86 131751948 BXGC0007928 Cyclopassifloside VII C37H62O13 MOYBUGGNPKXCHY-UHFFFAOYSA-N CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C37H62O13/c1-18(2)36(48,17-39)12-10-33(5,47)28-19(40)14-32(4)21-7-8-22-34(6,30(46)50-29-27(45)26(44)25(43)20(15-38)49-29)23(41)13-24(42)37(22)16-35(21,37)11-9-31(28,32)3/h18-29,38-45,47-48H,7-17H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylate 714.88 73801616 BXGC0007929 N-gamma-L-Glutamyl-D-alanine C8H14N2O5 WQXXXVRAFAKQJM-UHFFFAOYSA-N CC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15) 2-amino-4-[(1-carboxyethyl)carbamoyl]butanoic acid 218.21 5154674 BXGC0007930 ent-16b-Methoxy-19-kauranoic acid C21H34O3 VYVVNCBNYVCVGC-UHFFFAOYSA-N COC1(C)CC23CC1CCC2C1(C)CCCC(C)(C1CC3)C(O)=O InChI=1S/C21H34O3/c1-18-9-5-10-19(2,17(22)23)15(18)8-11-21-12-14(6-7-16(18)21)20(3,13-21)24-4/h14-16H,5-13H2,1-4H3,(H,22,23) 14-methoxy-5,9,14-trimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 334.49 495571 BXGC0007931 Epicatechin-(4beta->8)-gallocatechin C30H26O13 YJMNEZANCYQLJR-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2OC1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2 8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 594.52 14284599 BXGC0007932 (3beta,5alpha,6alpha,7alpha,22E,24R)-5,6-Epoxyergosta-8,14,22-triene-3,7-diol C28H42O3 USHMBEFGKMCIBD-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)CC11OC1C3O InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,10,16-20,24-25,29-30H,9,11-15H2,1-6H3/b8-7+ 15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadeca-1(11),12-diene-5,10-diol 426.63 131751949 BXGC0007933 Isotrifoliol C16H10O6 OVLUQDOJWGTPHA-UHFFFAOYSA-N COC1=C2C3=C(C4=C(O3)C=C(O)C=C4)C(=O)OC2=CC(O)=C1 InChI=1S/C16H10O6/c1-20-11-5-8(18)6-12-14(11)15-13(16(19)22-12)9-3-2-7(17)4-10(9)21-15/h2-6,17-18H,1H3 5,14-dihydroxy-3-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one 298.25 5318679 BXGC0007934 Ganoderic acid delta C30H44O7 JTBDTJVGIGEPFI-LFIBNONCSA-N CC(CC(O)\C=C(/C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-19,21,23,31-32,35H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+ (2E)-6-{9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoic acid 516.67 131751950 BXGC0007935 Ganoderic acid epsilon C30H44O7 MIWGXXQCEDNROQ-LFIBNONCSA-N CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-19,21-22,31-32,34H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+ (2E)-6-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoic acid 516.67 131751951 BXGC0007936 Ganoderic acid xi C30H42O7 PRJBNEAPLDQWLQ-LFIBNONCSA-N CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-18,21-22,31,34H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+ (2E)-4-hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid 514.65 131751952 BXGC0007937 Ganoderic acid eta C30H44O8 SFQSUCWHIWDMMD-RVDMUPIBSA-N CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C30H44O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-20,25,31-33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+ (2E)-4-hydroxy-2-methyl-6-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}hept-2-enoic acid 532.67 131751953 BXGC0007938 Ganoderic acid theta C30H42O8 FKJPUWHTFMQAOG-RVDMUPIBSA-N CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+ (2E)-6-{5,16-dihydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-4-hydroxy-2-methylhept-2-enoic acid 530.65 131751954 BXGC0007939 Centellasapogenol A C30H48O5 LBYASJQBHLSHBP-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)=C2C1)C(O)=O InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h20-23,31-33H,7-17H2,1-6H3,(H,34,35) 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylic acid 488.7 73196815 BXGC0007940 23-Methylergosterol C29H46O MNBTWOPOWPOHGH-KNTRCKAVSA-N CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C InChI=1S/C29H46O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8-9,16,18,20-21,23,25-27,30H,10-15,17H2,1-7H3/b19-16+ 2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadeca-7,9-dien-5-ol 410.67 131751955 BXGC0007941 Erinacine P C27H40O8 SEBFACPAABUJNW-UHFFFAOYSA-N CC(C)C1=C2C3CC(OC(C)=O)C(C=O)=CC(OC4OCC(O)C(O)C4O)C3(C)CCC2(C)CC1 InChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3 8-formyl-3a,5a-dimethyl-1-(propan-2-yl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate 492.6 131751956 BXGC0007942 Dimethyl ent-16a-kauran-17,19-dioate C22H34O4 USASLHCCADYMNF-UHFFFAOYSA-N COC(=O)C1CC23CC1CCC2C1(C)CCCC(C)(C1CC3)C(=O)OC InChI=1S/C22H34O4/c1-20-9-5-10-21(2,19(24)26-4)16(20)8-11-22-12-14(6-7-17(20)22)15(13-22)18(23)25-3/h14-17H,5-13H2,1-4H3 5,14-dimethyl 5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-5,14-dicarboxylate 362.5 73800197 BXGC0007943 Assamsaponin E C59H92O26 WAICKBYMIHVFCN-MYKKPKGFSA-N C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2CC1(C)C InChI=1S/C59H92O26/c1-11-24(2)49(75)85-47-46(72)59(23-78-25(3)61)27(18-54(47,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)64)80-53-45(84-51-40(70)38(68)37(67)30(20-60)79-51)42(41(71)43(82-53)48(73)74)81-52-44(36(66)29(63)22-7 6-({8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)- 1217.35 131751957 BXGC0007944 Canavalioside C26H42O12 HVFLAHBPOQXZBM-UHFFFAOYSA-N CC12CCCC(C)(C1C(O)C(O)C13CC(O)(COC4OC(CO)C(O)C(O)C4O)C(O)(C1)CCC23)C(O)=O InChI=1S/C26H42O12/c1-22-5-3-6-23(2,21(33)34)18(22)17(31)19(32)24-9-25(35,7-4-13(22)24)26(36,10-24)11-37-20-16(30)15(29)14(28)12(8-27)38-20/h12-20,27-32,35-36H,3-11H2,1-2H3,(H,33,34) 2,3,13,14-tetrahydroxy-5,9-dimethyl-14-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 546.6 73107437 BXGC0007945 9,13-Dihydroxy-4-megastigmen-3-one 9-glucoside C19H32O8 ZZFQYZCZBBRLTI-UHFFFAOYSA-N CC(CCC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3 3-(hydroxymethyl)-5,5-dimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one 388.45 72791584 BXGC0007946 (R)-Skyrin 2-arabinoside C35H26O14 RTWSMOOOURBUSZ-UHFFFAOYSA-N CC1=CC(O)=C2C(=O)C3=C(C(=O)C2=C1)C(=C(OC1OCC(O)C(O)C1O)C=C3O)C1=C2C(=O)C3=C(C(O)=CC(C)=C3)C(=O)C2=C(O)C=C1O InChI=1S/C35H26O14/c1-10-3-12-21(14(36)5-10)32(45)24-17(39)7-16(38)23(27(24)29(12)42)26-20(49-35-34(47)31(44)19(41)9-48-35)8-18(40)25-28(26)30(43)13-4-11(2)6-15(37)22(13)33(25)46/h3-8,19,31,34-41,44,47H,9H2,1-2H3 4,5-dihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9,10-dihydroanthracene-9,10-dione 670.57 73804165 BXGC0007947 (R)-Skyrin 2-glucoside C36H28O15 POVQNEYQMVIEHN-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C(=C1C2=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1C(=O)C1=CC(C)=CC(O)=C1C2=O InChI=1S/C36H28O15/c1-10-3-12-21(14(38)5-10)32(46)24-17(41)7-16(40)23(27(24)29(12)43)26-19(50-36-35(49)34(48)31(45)20(9-37)51-36)8-18(42)25-28(26)30(44)13-4-11(2)6-15(39)22(13)33(25)47/h3-8,20,31,34-42,45,48-49H,9H2,1-2H3 1-(4,5-dihydroxy-7-methyl-9,10-dioxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-1-yl)-2,4,5-trihydroxy-7-methyl-9,10-dihydroanthracene-9,10-dione 700.6 85149902 BXGC0007948 (7E,7'R,8'R)-e-Viniferin 3',5'-diglucoside C40H42O16 RPVPDEHWWUFGBW-DAFODLJHSA-N OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=CC(O)=CC(\C=C\C4=CC=C(O)C=C4)=C23)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+ 2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 778.76 131751958 BXGC0007949 (7Z,7'R,8'R)-e-Viniferin 3',5'-diglucoside C40H42O16 RPVPDEHWWUFGBW-RJRFIUFISA-N OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=C2C(\C=C/C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1- 2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 778.75 131751959 BXGC0007950 Secoisolariciresinol 9,9'-diglucoside C32H46O16 SBVBJPHMDABKJV-UHFFFAOYSA-N COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3 2-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 686.7 74328989 BXGC0007951 Glicoricone C21H20O6 SSDIPYMSXRNGMZ-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=CC(O)=C1C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C21H20O6/c1-11(2)4-6-13-16(23)9-17(24)19(21(13)26-3)15-10-27-18-8-12(22)5-7-14(18)20(15)25/h4-5,7-10,22-24H,6H2,1-3H3 3-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-4H-chromen-4-one 368.38 10361658 CHEMBL4085544 BXGC0007952 Dinorcapsaicin C16H23NO3 UTTHCQMKBGTYNK-GQCTYLIASA-N COC1=CC(CNC(=O)CC\C=C\C(C)C)=CC=C1O InChI=1S/C16H23NO3/c1-12(2)6-4-5-7-16(19)17-11-13-8-9-14(18)15(10-13)20-3/h4,6,8-10,12,18H,5,7,11H2,1-3H3,(H,17,19)/b6-4+ (4E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methylhept-4-enamide 277.36 6442578 BXGC0007953 N-[(4-Hydroxy-3-methoxyphenyl)methyl]octanamide C16H25NO3 JYZDUDMWJFJCON-UHFFFAOYSA-N CCCCCCCC(=O)NCC1=CC=C(O)C(OC)=C1 InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,3-8,12H2,1-2H3,(H,17,19) N-[(4-hydroxy-3-methoxyphenyl)methyl]octanamide 279.37 5316427 CHEMBL86443 BXGC0007954 Norcapsaicin C17H25NO3 UTNZMGHHFHHIAY-FNORWQNLSA-N COC1=CC(CNC(=O)CCC\C=C\C(C)C)=CC=C1O InChI=1S/C17H25NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h5,7,9-11,13,19H,4,6,8,12H2,1-3H3,(H,18,20)/b7-5+ (5E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloct-5-enamide 291.39 6442577 BXGC0007955 Nordihydrocapsaicin C17H27NO3 VQEONGKQWIFHMN-UHFFFAOYSA-N COC1=CC(CNC(=O)CCCCCC(C)C)=CC=C1O InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide 293.4 168836 BXGC0007956 Homocapsaicin C19H29NO3 JKIHLSTUOQHAFF-VQHVLOKHSA-N COC1=CC(CNC(=O)CCCCC\C=C\C(C)C)=CC=C1O InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+ (7E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide 319.44 6442566 BXGC0007957 Homodihydrocapsaicin C19H31NO3 AKDLSISGGARWFP-UHFFFAOYSA-N COC1=CC(CNC(=O)CCCCCCCC(C)C)=CC=C1O InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22) N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide 321.45 3084336 BXGC0007958 6''-O-Acetylholocalin C16H19NO8 NIVXKMKLZUXGSY-UHFFFAOYSA-N CC(=O)OCC1OC(OC(C#N)C2=CC(O)=CC=C2)C(O)C(O)C1O InChI=1S/C16H19NO8/c1-8(18)23-7-12-13(20)14(21)15(22)16(25-12)24-11(6-17)9-3-2-4-10(19)5-9/h2-5,11-16,19-22H,7H2,1H3 {6-[cyano(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 353.32 131751960 BXGC0007959 4'-Hydroxyacetophenone 4'-[4-hydroxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] C26H30O13 MQJMZJDOAGOKBY-UHFFFAOYSA-N CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C=C1 InChI=1S/C26H30O13/c1-13(28)14-4-8-17(9-5-14)37-24-21(20(31)19(30)18(10-27)38-24)39-25-22(32)26(34,12-36-25)11-35-23(33)15-2-6-16(29)7-3-15/h2-9,18-22,24-25,27,29-32,34H,10-12H2,1H3 (5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxybenzoate 550.51 85277745 BXGC0007960 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] C28H34O15 DPDBFIMFRJQAKL-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C(C)=O)C1O InChI=1S/C28H34O15/c1-13(30)14-4-6-16(7-5-14)41-26-23(22(33)21(32)19(10-29)42-26)43-27-24(34)28(36,12-40-27)11-39-25(35)15-8-17(37-2)20(31)18(9-15)38-3/h4-9,19,21-24,26-27,29,31-34,36H,10-12H2,1-3H3 (5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate 610.56 85245577 BXGC0007961 (S)-2-Hydroxy-2-phenylacetonitrile O-[b-D-apiosyl-(1->2)-b-D-glucoside] C19H25NO10 UXSSAGLYQCOTML-UHFFFAOYSA-N OCC1OC(OC(C#N)C2=CC=CC=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C19H25NO10/c20-6-11(10-4-2-1-3-5-10)28-17-15(14(24)13(23)12(7-21)29-17)30-18-16(25)19(26,8-22)9-27-18/h1-5,11-18,21-26H,7-9H2 2-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-phenylacetonitrile 427.4 131751961 BXGC0007962 2,4,6-Phenanthrenetriol 2-O-b-D-glucoside C20H20O8 OLRKGPYAYTYJGF-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O InChI=1S/C20H20O8/c21-8-15-17(24)18(25)19(26)20(28-15)27-12-5-10-2-1-9-3-4-11(22)6-13(9)16(10)14(23)7-12/h1-7,15,17-26H,8H2 2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 388.37 131751962 BXGC0007963 Prodelphinidin A1 C30H24O14 SJDDGZBVGOKCKT-UHFFFAOYSA-N OC1CC2=C(O)C=C3OC4(OC5=CC(O)=CC(O)=C5C(C4O)C3=C2OC1C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C30H24O14/c31-11-5-14(33)22-20(6-11)43-30(10-3-17(36)26(40)18(37)4-10)29(41)24(22)23-21(44-30)8-13(32)12-7-19(38)27(42-28(12)23)9-1-15(34)25(39)16(35)2-9/h1-6,8,19,24,27,29,31-41H,7H2 5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol 608.5 14521015 BXGC0007964 6,7-Didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] C41H60O17 ASSSZPRIMUKILU-ZHACJKMWSA-N CC1=C2C=CC3C4(C)CC(O)C(C(C)(O)C(O)\C=C\C(C)(C)O)C4(C)CC(=O)C3(C)C2=CC(O)=C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C41H60O17/c1-17-18-8-9-24-38(4)13-21(44)34(41(7,54)25(45)10-11-37(2,3)53)39(38,5)14-26(46)40(24,6)19(18)12-20(43)33(17)58-36-32(52)30(50)28(48)23(57-36)16-55-35-31(51)29(49)27(47)22(15-42)56-35/h8-12,21-25,27-32,34-36,42-45,47-54H,13-16H2,1-7H3/b 4,13-dihydroxy-1,6,11,15-tetramethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-[(4E)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,8-tetraen-17-one 824.9 131751963 BXGC0007965 25-Acetyl-6,7-didehydrofevicordin F 3-glucoside C37H52O13 VQSXXDZNKZUVNA-VAWYXSNFSA-N CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(CO)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C InChI=1S/C37H52O13/c1-17-19-9-10-24-34(5)14-22(41)31(37(8,47)25(42)11-12-33(3,4)50-18(2)39)35(34,6)15-26(43)36(24,7)20(19)13-21(40)30(17)49-32-29(46)28(45)27(44)23(16-38)48-32/h9-13,22-25,27-29,31-32,38,40-42,44-47H,14-16H2,1-8H3/b12-11+ (3E)-6-(4,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,8-tetraen-14-yl)-5,6-dihydroxy-2-methylhept-3-en-2-yl acetate 704.8 131751964 BXGC0007966 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] C43H62O18 SQETUVZNOCBWJQ-VAWYXSNFSA-N CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C InChI=1S/C43H62O18/c1-18-20-9-10-26-40(5)14-23(47)36(43(8,56)27(48)11-12-39(3,4)61-19(2)45)41(40,6)15-28(49)42(26,7)21(20)13-22(46)35(18)60-38-34(55)32(53)30(51)25(59-38)17-57-37-33(54)31(52)29(50)24(16-44)58-37/h9-13,23-27,29-34,36-38,44,46-48,50-56H,14- (3E)-6-(4,13-dihydroxy-1,6,11,15-tetramethyl-17-oxo-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6,8-tetraen-14-yl)-5,6-dihydroxy-2-methylhept-3-en-2-yl acetate 866.94 131751965 BXGC0007967 Ethyl 7-epi-12-hydroxyjasmonate glucoside C20H32O9 DALGUVBWVCFIPV-ONEGZZNKSA-N CCOC(=O)CC1CCC(=O)C1C\C=C\CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C20H32O9/c1-2-27-16(23)10-12-7-8-14(22)13(12)6-4-3-5-9-28-20-19(26)18(25)17(24)15(11-21)29-20/h3-4,12-13,15,17-21,24-26H,2,5-11H2,1H3/b4-3+ ethyl 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetate 416.46 131751966 BXGC0007968 15-Palmitoylsolamin C51H94O6 GBSUIQLRRKMVMZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC1=CC(C)OC1=O)C1CCC(O1)C(O)CCCCCCCCCCCC InChI=1S/C51H94O6/c1-4-6-8-10-12-14-16-17-18-24-28-32-36-40-50(53)57-48(39-35-31-27-23-20-19-21-25-29-33-37-45-43-44(3)55-51(45)54)49-42-41-47(56-49)46(52)38-34-30-26-22-15-13-11-9-7-5-2/h43-44,46-49,52H,4-42H2,1-3H3 1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecyl hexadecanoate 803.29 102506803 BXGC0007969 15-Oleoylsolamin C53H96O6 CYNQUXCKSVIOBA-ISLYRVAYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(CCCCCCCCCCCCC1=CC(C)OC1=O)OC(=O)CCCCCCC\C=C\CCCCCCCC InChI=1S/C53H96O6/c1-4-6-8-10-12-14-16-17-18-19-20-26-30-34-38-42-52(55)59-50(41-37-33-29-25-22-21-23-27-31-35-39-47-45-46(3)57-53(47)56)51-44-43-49(58-51)48(54)40-36-32-28-24-15-13-11-9-7-5-2/h17-18,45-46,48-51,54H,4-16,19-44H2,1-3H3/b18-17+ 1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecyl (9E)-octadec-9-enoate 829.33 131751967 BXGC0007970 O-Demethylforbexanthone C18H14O6 WBKWHYDUDXOZIU-UHFFFAOYSA-N CC1(C)OC2=C(O)C3=C(C=C2C=C1)C(=O)C1=C(O)C=C(O)C=C1O3 InChI=1S/C18H14O6/c1-18(2)4-3-8-5-10-14(21)13-11(20)6-9(19)7-12(13)23-17(10)15(22)16(8)24-18/h3-7,19-20,22H,1-2H3 7,9,12-trihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one 326.3 45269778 CHEMBL551983 BXGC0007971 Tetrahydropersin C23H44O4 ZLVJJMWEIHRVLD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)CC(O)COC(C)=O InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h23,26H,3-20H2,1-2H3 2-hydroxy-4-oxohenicosyl acetate 384.59 10905112 BXGC0007972 3-Cyclohexyldodecane C18H36 ZDMYCNLANBQLOI-UHFFFAOYSA-N CCCCCCCCCC(CC)C1CCCCC1 InChI=1S/C18H36/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h17-18H,3-16H2,1-2H3 dodecan-3-ylcyclohexane 252.48 524423 BXGC0007973 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid C11H8O5 ZCNVIPLKMDPDHM-UHFFFAOYSA-N CC1=CC(=O)C2=C(C=C(O)C=C2O1)C(O)=O InChI=1S/C11H8O5/c1-5-2-8(13)10-7(11(14)15)3-6(12)4-9(10)16-5/h2-4,12H,1H3,(H,14,15) 7-hydroxy-2-methyl-4-oxo-4H-chromene-5-carboxylic acid 220.18 5315688 BXGC0007974 2,3-Dihydroxy-1,3-diphenyl-1-propanone C15H14O3 QOFVVEZPQRISRL-UHFFFAOYSA-N OC(C(O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1 InChI=1S/C15H14O3/c16-13(11-7-3-1-4-8-11)15(18)14(17)12-9-5-2-6-10-12/h1-10,13,15-16,18H 2,3-dihydroxy-1,3-diphenylpropan-1-one 242.27 5316933 BXGC0007975 Vitisin A C26H25O14 QVULQDHVHOUFCX-AQFMKAHKSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC(O)=C2 InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)29)23-24(40-26-22(32)21(31)20(30)17(8-27)39-26)11-7-16(25(33)34)37-12-5-10(28)6-13(38-23)18(11)12/h3-7,17,20-22,26-27,30-32H,8H2,1-2H3,(H2-,28,29,33,34)/p+1/t17-,20-,21+,22-,26+/m1/s1 7-carboxy-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 561.47 BXGC0007976 Acetylvitisin A C20H15O9 CQLVAJSRKLMGSC-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C(O)=O)=CC(O)=C2 InChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7H,1-2H3,(H3-,21,22,23,24,25)/p+1 7-carboxy-4,11-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 399.33 BXGC0007977 Amlaic acid C27H24O19 KFDXRACNJCIDON-UHFFFAOYSA-N OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C4C(CC(=O)OC4C(=O)OC1C2O)C(O)=O)C(O)=C(O)C(O)=C3 InChI=1S/C27H24O19/c28-5-12-20-19(36)22(27(42-12)46-24(39)6-1-9(29)16(33)10(30)2-6)45-25(40)8-3-11(31)17(34)18(35)14(8)15-7(23(37)38)4-13(32)43-21(15)26(41)44-20/h1-3,7,12,15,19-22,27-31,33-36H,4-5H2,(H,37,38) 11,12,13,22-tetrahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-19-(3,4,5-trihydroxybenzoyloxy)-2,5,17,20-tetraoxatetracyclo[16.3.1.0?,?.01?,1?]docosa-10(15),11,13-triene-8-carboxylic acid 652.47 131751968 BXGC0007978 Methyl 2-propenyl tetrasulfide C4H8S4 BHIKXWJMZCALEK-UHFFFAOYSA-N CSSSSCC=C InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3 1-methyl-4-(prop-2-en-1-yl)tetrasulfane 184.37 525329 BXGC0007979 Viniferol A C56H42O12 LSNFJDFYAZDWFX-UHFFFAOYSA-N OC1=CC=C(C=C1)C1OC2=C(C1C1=CC(O)=CC(O)=C1)C1=C(C(C3C1C(C1=CC=C(O)C=C1)C1=C(C=C(O)C=C1O)C1C(OC4=C1C3=CC(O)=C4)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C(O)=C2 InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-48-39(21-37(64)23-42(48)67-56(50)28-7-15-33(60)16-8-28)49-45(26-3-11-31(58)12-4-26)51-41(66)24-43-52(54(51)53(44)49)46(29-17-34(61)19-35(62)18-29)55(68-43)27-5-13-32(59)14-6-27/h1-2 10-(3,5-dihydroxyphenyl)-3,9,14,22-tetrakis(4-hydroxyphenyl)-8,23-dioxaheptacyclo[19.6.1.02,13.0?,12.0?,11.01?,2?.02?,2?]octacosa-1(27),4(12),5,7(11),15(20),16,18,24(28),25-nonaene-5,16,18,26-tetrol 906.93 73819536 BXGC0007980 Glycerol trisinapate C36H38O15 FEUWBELGELLWPV-SRDSWEMOSA-N COC1=CC(\C=C\C(=O)OCC(COC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O InChI=1S/C36H38O15/c1-43-25-13-21(14-26(44-2)34(25)40)7-10-31(37)49-19-24(51-33(39)12-9-23-17-29(47-5)36(42)30(18-23)48-6)20-50-32(38)11-8-22-15-27(45-3)35(41)28(16-22)46-4/h7-18,24,40-42H,19-20H2,1-6H3/b10-7+,11-8+,12-9+ 1,3-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})propan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 710.68 5317745 BXGC0007981 1-Pentenyl glucosinolate C12H21NO9S2 HCVFEFUQVMWIGR-VDXACTLNSA-N CCC\C=C\C(\SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h4-5,7,9-12,14-17H,2-3,6H2,1H3,(H,18,19,20)/b5-4+,13-8+ {[(E)-[(2E)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-2-en-1-ylidene]amino]oxy}sulfonic acid 387.43 131751969 BXGC0007982 3-Methylpentyl glucosinolate C13H25NO9S2 ISQHSPNQOCVWOY-NTEUORMPSA-N CCC(C)CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C13H25NO9S2/c1-3-7(2)4-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/b14-9+ {[(E)-(4-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonic acid 403.47 131751970 BXGC0007983 [12]-Gingerol C23H38O4 HQXJXOYLPWCMGL-UHFFFAOYSA-N CCCCCCCCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one 378.55 5317599 BXGC0007984 Oleanolic acid 3-[glucosyl-(1->4)-xyloside] C41H66O12 LYHMQMDZVIXWAJ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49) 10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 750.96 13993779 BXGC0007985 Momordin I C41H64O13 HWYBGIDROCYPOE-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50) 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 764.94 14162549 BXGC0007986 Pipercyclobutanamide A C34H38N2O6 MWYIPUPDBMGRSR-KSMSJBKCSA-N O=C(\C=C/C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(C1C1=CC2=C(OCO2)C=C1)C(=O)N1CCCCC1)N1CCCCC1 InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11- (2Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one 570.68 131751971 BXGC0007987 Pipercyclobutanamide B C36H40N2O6 QFSZYBIYCZLMMS-XTZMCFBISA-N O=C(\C=C/C1C(\C=C\C=C\C2=CC3=C(OCO3)C=C2)C(C1C1=CC2=C(OCO2)C=C1)C(=O)N1CCCCC1)N1CCCCC1 InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+,16-13- (2Z)-3-[2-(2H-1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(2H-1,3-benzodioxol-5-yl)buta-1,3-dien-1-yl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one 596.71 131751972 BXGC0007988 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-arabinoside C47H76O17 NFIQKUQYFSTGFU-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-37(57)34(54)32(52)26(62-40)21-60-38-36(56)33(53)31(51)25(19-48)61-38)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)63-39-35(55)30(50)24(49)20-59-39/h8,23-40,48-57H,9-21H2,1-7H3 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 913.1 14284451 BXGC0007989 4-Deoxy-6-hydroxysquamotacin C37H66O7 WWLPFTIHLMRECR-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCC(O)CCCC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-16-13-12-14-19-30(38)20-17-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 3-(4,11-dihydroxy-11-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 131751973 BXGC0007990 beta-Santalene C15H24 PGBNIHXXFQBCPU-UHFFFAOYSA-N CC(C)=CCCC1(C)C2CCC(C2)C1=C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane 204.35 10534 BXGC0007991 Cyclopassifloside X C37H62O12 AJYLEJBHVLQJTI-UHFFFAOYSA-N CC(C)C(O)(CO)CCC(C)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C37H62O12/c1-18(2)36(47,17-39)10-9-19(3)26-20(40)14-33(5)22-7-8-23-34(6,31(46)49-30-29(45)28(44)27(43)21(15-38)48-30)24(41)13-25(42)37(23)16-35(22,37)12-11-32(26,33)4/h18-30,38-45,47H,7-17H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[5,6-dihydroxy-5-(propan-2-yl)hexan-2-yl]-4,6,14-trihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylate 698.88 73801617 BXGC0007992 trans-delta-Viniferin 3''-glucoside C34H32O11 ZJIBDVBTKQSZQZ-OWOJBTEDSA-N OCC1OC(OC2=CC(=CC(O)=C2)C2C(OC3=C2C=C(\C=C\C2=CC(O)=CC(O)=C2)C=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+ 2-(3-{5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}-5-hydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 616.61 131751974 BXGC0007993 trans-delta-Viniferin 3'''-glucoside C34H32O11 FICNVOULKMUCLH-OWOJBTEDSA-N OCC1OC(OC2=CC(\C=C\C3=CC4=C(OC(C4C4=CC(O)=CC(O)=C4)C4=CC=C(O)C=C4)C=C3)=CC(O)=C2)C(O)C(O)C1O InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-10-18(9-22(37)15-25)2-1-17-3-8-27-26(11-17)29(20-12-23(38)14-24(39)13-20)33(44-27)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+ 2-{3-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 616.61 131751975 BXGC0007994 (R)-3,4-Dihydro-2-methyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol C26H38O2 GJJVAFUKOBZPCB-ZGRPYONQSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=CC(O)=CC=C2O1 InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+ 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol 382.58 9929901 CHEMBL120643 BXGC0007995 Annocherine B C18H17NO4 UGPTYMLHEHFVJS-UHFFFAOYSA-N COC(C1=CC=C(O)C=C1)C1=NC=CC2=CC(OC)=C(O)C=C12 InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3 1-[(4-hydroxyphenyl)(methoxy)methyl]-6-methoxyisoquinolin-7-ol 311.33 78385221 BXGC0007996 1-(2-Propenylsulfinyl)propyl propyl disulfide C9H18OS3 RXTXDUPUPZPPTO-UHFFFAOYSA-N CCCSSC(CC)S(=O)CC=C InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,9H,2,4,6-8H2,1,3H3 1-(prop-2-ene-1-sulfinyl)-1-(propyldisulfanyl)propane 238.43 131751976 BXGC0007997 3-Hydroxy-1-phenyl-1-eicosanone C26H44O2 HMNUIWPZZDBRSS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1 InChI=1S/C26H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(27)23-26(28)24-20-17-16-18-21-24/h16-18,20-21,25,27H,2-15,19,22-23H2,1H3 3-hydroxy-1-phenylicosan-1-one 388.63 131751977 BXGC0007998 1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide C9H16OS3 VNGASBNMHZVNNX-QPJJXVBHSA-N CCC(SS\C=C\C)S(=O)CC=C InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,7,9H,2,6,8H2,1,3H3/b7-4+ (1E)-1-{[1-(prop-2-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene 236.42 131751978 BXGC0007999 2-Propenyl 1-(1-propenylsulfinyl)propyl disulfide C9H16OS3 ZNCVCGZAKFLEMH-VMPITWQZSA-N CCC(SSCC=C)S(=O)\C=C\C InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,8-9H,1,6-7H2,2-3H3/b8-5+ 3-({1-[(1E)-prop-1-ene-1-sulfinyl]propyl}disulfanyl)prop-1-ene 236.42 131751979 BXGC0008000 Methyl 1-(propylsulfinyl)propyl disulfide C7H16OS3 JKVKTSYWSXATHW-UHFFFAOYSA-N CCCS(=O)C(CC)SSC InChI=1S/C7H16OS3/c1-4-6-11(8)7(5-2)10-9-3/h7H,4-6H2,1-3H3 1-(methyldisulfanyl)-1-(propane-1-sulfinyl)propane 212.4 101415958 BXGC0008001 2-Propenyl 1-(propylsulfinyl)propyl disulfide C9H18OS3 KMCDWQRCCFTFPU-UHFFFAOYSA-N CCCS(=O)C(CC)SSCC=C InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4,9H,1,5-8H2,2-3H3 3-{[1-(propane-1-sulfinyl)propyl]disulfanyl}prop-1-ene 238.43 131751980 BXGC0008002 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol 2-O-(galloyl-glucoside) C23H28O13 DNVSCVOVXAMHOG-UHFFFAOYSA-N COC1=C(O)C=CC(CC(CO)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=C1 InChI=1S/C23H28O13/c1-33-16-5-10(2-3-13(16)25)4-12(8-24)35-23-21(31)20(30)19(29)17(36-23)9-34-22(32)11-6-14(26)18(28)15(27)7-11/h2-3,5-7,12,17,19-21,23-31H,4,8-9H2,1H3 (3,4,5-trihydroxy-6-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate 512.46 85236310 BXGC0008003 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-carboxylic acid 7-glucoside C17H18O10 YXPDWQIPHUQHKB-UHFFFAOYSA-N CC1=CC(=O)C2=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1)C(O)=O InChI=1S/C17H18O10/c1-6-2-9(19)12-8(16(23)24)3-7(4-10(12)25-6)26-17-15(22)14(21)13(20)11(5-18)27-17/h2-4,11,13-15,17-18,20-22H,5H2,1H3,(H,23,24) 2-methyl-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromene-5-carboxylic acid 382.32 73981794 BXGC0008004 2-Decarboxybetanin C23H27N2O11 LHFIVCHVGBRMCE-UHFFFAOYSA-O OCC1OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C(O)C1O InChI=1S/C23H26N2O11/c26-9-17-18(28)19(29)20(30)23(36-17)35-16-7-11-2-4-25(14(11)8-15(16)27)3-1-10-5-12(21(31)32)24-13(6-10)22(33)34/h1,3,5,7-8,13,17-20,23,26,28-30H,2,4,6,9H2,(H3,27,31,32,33,34)/p+1 (1Z)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1?f?-indol-1-ylium 507.47 131751981 BXGC0008005 2-Decarboxyphyllocactin C26H29N2O14 OEXQKBBFDKRFJS-UHFFFAOYSA-O OC1C(COC(=O)CC(O)=O)OC(OC2=C(O)C=C3C(CC\[N+]3=C\C=C3/CC(NC(=C3)C(O)=O)C(O)=O)=C2)C(O)C1O InChI=1S/C26H28N2O14/c29-16-8-15-12(2-4-28(15)3-1-11-5-13(24(36)37)27-14(6-11)25(38)39)7-17(16)41-26-23(35)22(34)21(33)18(42-26)10-40-20(32)9-19(30)31/h1,3,5,7-8,14,18,21-23,26,33-35H,2,4,6,9-10H2,(H4,29,30,31,36,37,38,39)/p+1 (1Z)-5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-1?f?-indol-1-ylium 593.51 131751982 BXGC0008006 N-cis-Feruloyltyramine C18H19NO4 NPNNKDMSXVRADT-UITAMQMPSA-N COC1=C(O)C=CC(\C=C/C(/O)=N/CCC2=CC=C(O)C=C2)=C1 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5- (Z,2Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propa-2-enimidic acid 313.35 6440659 CHEMBL451720 BXGC0008007 Labadoside C38H42O16 IPWCRHGLKMYWOK-MRAPYLISSA-N CC(=O)C1=C(O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CC=C2C(=C1C)C1=C(C)C(C(C)=O)=C(O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33 1-[4-(3-acetyl-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-1-yl)-1-hydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl]ethan-1-one 754.73 101093581 BXGC0008008 Rumexoside C20H22O10 GPYNRGVKMWCYIE-UHFFFAOYSA-N CC(=O)C1=C(O)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2C=C1C)C(O)=O InChI=1S/C20H22O10/c1-7-3-9-4-10(19(27)28)5-11(14(9)16(24)13(7)8(2)22)29-20-18(26)17(25)15(23)12(6-21)30-20/h3-5,12,15,17-18,20-21,23-26H,6H2,1-2H3,(H,27,28) 6-acetyl-5-hydroxy-7-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalene-2-carboxylic acid 422.38 20979907 BXGC0008009 2',7-Dihydroxy-4'-methoxy-8-prenylflavan C21H24O4 LCGZWKGCXCRMAL-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(O)C=C2 InChI=1S/C21H24O4/c1-13(2)4-8-17-18(22)10-5-14-6-11-20(25-21(14)17)16-9-7-15(24-3)12-19(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3 2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-ol 340.41 9819315 BXGC0008010 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside C33H44O14 OZZNZDSQQZCOEV-UHFFFAOYSA-N COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2 InChI=1S/C33H44O14/c1-15(2)4-8-19-21(44-32-29(40)27(38)25(36)23(13-34)46-32)11-6-16-5-10-20(43-31(16)19)18-9-7-17(42-3)12-22(18)45-33-30(41)28(39)26(37)24(14-35)47-33/h4,6-7,9,11-12,20,23-30,32-41H,5,8,10,13-14H2,1-3H3 2-(hydroxymethyl)-6-{5-methoxy-2-[8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-3,4,5-triol 664.69 85228900 BXGC0008011 2',4'-Dihydroxy-7-methoxy-8-prenylflavan C21H24O4 OAUAVKGFNHNNGR-UHFFFAOYSA-N COC1=C(CC=C(C)C)C2=C(CCC(O2)C2=C(O)C=C(O)C=C2)C=C1 InChI=1S/C21H24O4/c1-13(2)4-8-17-19(24-3)10-5-14-6-11-20(25-21(14)17)16-9-7-15(22)12-18(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3 4-[7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol 340.41 10759602 BXGC0008012 alpha-Bergamotenol C15H24O JGINTSAQGRHGMG-WZUFQYTHSA-N C\C(CO)=C\CCC1(C)C2CC1C(C)=CC2 InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5- (2Z)-5-{2,6-dimethylbicyclo[3.1.1]hept-2-en-6-yl}-2-methylpent-2-en-1-ol 220.35 5368743 BXGC0008013 Ganosporelactone B C30H42O7 FLFQDUNKJSXJOT-UHFFFAOYSA-N CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(O)CCC34C)C1(C)C2=O InChI=1S/C30H42O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-18,21,24,31-32,35H,8-12H2,1-7H3 10',16',20'-trihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-1'(12')-ene-3',5,11'-trione 514.65 78384958 BXGC0008014 3beta-Acetoxy-19alpha-hydroxy-12-ursene C32H52O3 MAVZHIDFSWDHNP-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1(C)O InChI=1S/C32H52O3/c1-20-12-15-28(5)18-19-30(7)22(26(28)32(20,9)34)10-11-24-29(6)16-14-25(35-21(2)33)27(3,4)23(29)13-17-31(24,30)8/h10,20,23-26,34H,11-19H2,1-9H3 12-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate 484.75 131751983 BXGC0008015 7-Epizucchini factor A C44H59NO5 PRAFKBSUIBLSSV-UHFFFAOYSA-N CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N)C=C2)C(C)(C)C1CC4O InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3 11-[(benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-aminobenzoate 681.94 131751984 BXGC0008016 Ganosporelactone A C30H40O7 BINIQAMAYCKIRZ-UHFFFAOYSA-N CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C1(C)C2=O InChI=1S/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3 10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-1'(12')-ene-3',5,11',16'-tetrone 512.63 78384957 BXGC0008017 Franguloside C21H20O9 DTTVUKLWJFJOHO-UHFFFAOYSA-N CC1OC(OC2=CC3=C(C(O)=C2)C(=O)C2=C(C=C(C)C=C2O)C3=O)C(O)C(O)C1O InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3 1,8-dihydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydroanthracene-9,10-dione 416.38 348160 BXGC0008018 1,2-Dihydrodehydroguaiaretic acid C20H22O4 HKKHLGFWQTXGPF-UHFFFAOYSA-N COC1C=C(C=CC1O)C1=C(C)C(C)=CC2=CC(OC)=C(O)C=C12 InChI=1S/C20H22O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-10,16,18,21-22H,1-4H3 8-(4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)-3-methoxy-6,7-dimethylnaphthalen-2-ol 326.39 131751985 BXGC0008019 Liriodendrin C34H46O18 FFDULTAFAQRACT-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3 2-{4-[4-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 742.72 226371 BXGC0008020 5-Hydroxy-4',7-dimethoxy-6-methylflavone C18H16O5 QPWOSZAYIILLKU-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC)C(C)=C2O InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-methyl-4H-chromen-4-one 312.32 15715157 BXGC0008021 alpha-Cubebene C15H24 XUEHVOLRMXNRKQ-UHFFFAOYSA-N CC(C)C1CCC(C)C23CC=C(C)C2C13 InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3 4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.01,?]dec-3-ene 204.35 86609 BXGC0008022 Isoabsinthin C30H40O6 PZHWYURJZAPXAN-NTGBWREQSA-N [H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@]1([H])OC(=O)[C@H]2C InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23+,24-,25-,28-,29-,30+/m0/s1 (1R,2R,5R,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,1?.02,1?.0?,13.0?,?.02?,2?]hexacosa-3,25-diene-7,22-dione 496.64 131751859 BXGC0008023 Anabsin C30H40O7 ISHUGAFOZRITCZ-VYRXGUTMSA-N [H][C@]12C[C@@](C)(O)C[C@H]3[C@H](C)C(=O)O[C@@H]3C1=C(C)[C@@]1([H])[C@]2([H])[C@@]2([H])[C@H](O)[C@@]3(C)O[C@@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C13[C@@]24[H] InChI=1S/C30H40O7/c1-11-14-7-8-28(5)22-19-18-16-10-27(4,34)9-15-12(2)25(32)35-21(15)17(16)13(3)20(18)30(22,24(14)36-26(11)33)29(6,37-28)23(19)31/h11-12,14-16,18-24,31,34H,7-10H2,1-6H3/t11-,12-,14-,15-,16-,18-,19+,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1 (2R,5S,8S,9S,12S,13R,14R,15S,16R,17S,19R,22S,23S,26S,27R)-12,16-dihydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,1?.02,1?.0?,13.0?,?.01?,2?.022,2?]heptacos-3-ene-7,24-dione 512.63 BXGC0008024 Anabsinthin C30H40O6 OFWCLUGTFWQBDL-ICNZDFTESA-N [H][C@]12C[C@@](C)(O)C[C@H]3[C@H](C)C(=O)O[C@@H]3C1=C(C)[C@@]1([H])[C@]2([H])[C@@]2([H])C[C@@]3(C)O[C@@]4(C)CC[C@H]5[C@H](C)C(=O)O[C@@H]5C13[C@@]24[H] InChI=1S/C30H40O6/c1-12-15-7-8-28(5)23-18-11-29(6,36-28)30(23,24(15)35-26(12)32)21-14(3)19-17(20(18)21)10-27(4,33)9-16-13(2)25(31)34-22(16)19/h12-13,15-18,20-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17-,18+,20-,21-,22-,23-,24-,27-,28-,29+,30?/m0/s1 (2R,5S,8S,9S,12S,13R,14S,15S,17R,19R,22S,23S,26S,27R)-12-hydroxy-3,8,12,17,19,23-hexamethyl-6,18,25-trioxaoctacyclo[13.11.1.01,1?.02,1?.0?,13.0?,?.01?,2?.022,2?]heptacos-3-ene-7,24-dione 496.64 BXGC0008025 beta-Spathulene C15H22 HDUMORZKKNOYSS-UHFFFAOYSA-N CC1=CCC2C1C1C(CCC2=C)C1(C)C InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h5,11-14H,1,6-8H2,2-4H3 1,1,2-trimethyl-5-methylidene-1H,1aH,1bH,4H,4aH,5H,6H,7H,7aH-cyclopropa[e]azulene 202.34 15923778 BXGC0008026 alpha-Gurjunene C15H24 SPCXZDDGSGTVAW-UHFFFAOYSA-N CC1CCC2C(C3=C(C)CCC13)C2(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3 1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,4aH,5H,6H,7bH-cyclopropa[e]azulene 204.35 521243 BXGC0008027 Alloaromadendrene C15H24 ITYNGVSTWVVPIC-UHFFFAOYSA-N CC1CCC2C1C1C(CCC2=C)C1(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3 1,1,2-trimethyl-5-methylidene-decahydro-1H-cyclopropa[e]azulene 204.36 91354 BXGC0008028 Spathulenol C15H24O FRMCCTDTYSRUBE-UHFFFAOYSA-N CC1(C)C2CCC(=C)C3CCC(C)(O)C3C12 InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3 1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulen-7-ol 220.35 522266 BXGC0008029 Jatamansone C15H26O HDVXJTYHXDVWQO-UHFFFAOYSA-N CC(C)C1CCC2(C)CCCC(=O)C2(C)C1 InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3 4a,8a-dimethyl-7-(propan-2-yl)-decahydronaphthalen-1-one 222.37 527498 BXGC0008030 Fauronyl acetate C17H28O3 WAXPQZRMCKBKEV-UHFFFAOYSA-N CC(C)C1CC2(C)C(=O)CCCC2(C)CC1OC(C)=O InChI=1S/C17H28O3/c1-11(2)13-9-17(5)15(19)7-6-8-16(17,4)10-14(13)20-12(3)18/h11,13-14H,6-10H2,1-5H3 4a,8a-dimethyl-5-oxo-3-(propan-2-yl)-decahydronaphthalen-2-yl acetate 280.4 131751988 BXGC0008031 Cynaropicrin C19H22O6 KHSCYOFDKADJDJ-UHFFFAOYSA-N OCC(=C)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12 InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2 8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoate 346.37 181128 BXGC0008032 Persicachrome C25H36O3 MLVPRCYREVPVES-KWTPPHGWSA-N C\C(CO)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C25H36O3/c1-18(10-7-8-11-19(2)17-26)12-9-13-20(3)22-14-23-24(4,5)15-21(27)16-25(23,6)28-22/h7-14,21-22,26-27H,15-17H2,1-6H3/b8-7-,12-9+,18-10+,19-11+,20-13- 2-[(2Z,4E,6E,8Z,10E)-12-hydroxy-6,11-dimethyldodeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 384.55 131751989 BXGC0008033 Procurcumenol C15H22O2 RHBOHEXDGUVIIY-UHFFFAOYSA-N CC(C)=C1CC2C(CCC2(C)O)C(C)=CC1=O InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3 3-hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one 234.33 5320710 BXGC0008034 (3beta,4alpha,5alpha,14alpha,24xi)-4,14,24-Trimethylcholest-9(11)-en-3-ol C30H52O NWPXYRKVJLBSQU-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H52O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19-24,26-27,31H,9-13,15-18H2,1-8H3 14-(5,6-dimethylheptan-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 428.73 5319735 BXGC0008035 Momordicoside K C37H60O9 HPSVQEWDZSDXRG-NTEUORMPSA-N COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O InChI=1S/C37H60O9/c1-21(10-9-14-33(2,3)44-8)22-13-15-36(7)31-25(45-32-30(43)29(42)28(41)26(19-38)46-32)18-24-23(11-12-27(40)34(24,4)5)37(31,20-39)17-16-35(22,36)6/h9,14,18,20-23,25-32,38,40-43H,10-13,15-17,19H2,1-8H3/b14-9+ 5-hydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-1-carbaldehyde 648.87 131751990 BXGC0008036 1,3,9-Trimethyluric acid C8H10N4O3 CWENCZHQIWXCCA-UHFFFAOYSA-N CN1C(=O)NC2=C1N(C)C(=O)N(C)C2=O InChI=1S/C8H10N4O3/c1-10-5-4(9-7(10)14)6(13)12(3)8(15)11(5)2/h1-3H3,(H,9,14) 1,3,9-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 210.19 81972 BXGC0008037 (3beta,24xi)-Cycloart-25-ene-3,24,27-triol C30H50O3 FAQBQOGZHZJYRV-UHFFFAOYSA-N CC(CCC(O)C(=C)CO)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H50O3/c1-19(7-8-22(32)20(2)17-31)21-11-13-28(6)24-10-9-23-26(3,4)25(33)12-14-29(23)18-30(24,29)16-15-27(21,28)5/h19,21-25,31-33H,2,7-18H2,1,3-6H3 6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}-2-methylideneheptane-1,3-diol 458.72 14314551 BXGC0008038 Lucidenic acid E2 C29H40O8 ASPCIAWQVXVATP-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O InChI=1S/C29H40O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18-19,25,32H,8-13H2,1-7H3,(H,34,35) 4-[16-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]pentanoic acid 516.62 74028535 BXGC0008039 Lucidenic acid D2 C29H38O8 LTJSBYAKDOGXLX-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35) 4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]pentanoic acid 514.61 74028534 BXGC0008040 Lucidenic acid F C27H36O6 GLUXWRYPXYKXKV-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-15,18H,7-13H2,1-6H3,(H,32,33) 4-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}pentanoic acid 456.57 74028536 BXGC0008041 Methyl lucidenate F C28H38O6 ZXYSCJISDAKHPX-UHFFFAOYSA-N COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3 methyl 4-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}pentanoate 470.6 73816115 BXGC0008042 Fasciculic acid B C36H60O9 SWRXIGFQDQTNKP-UHFFFAOYSA-N CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3 InChI=1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40) 5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid 636.86 14506482 BXGC0008043 Fasciculic acid A C36H60O8 VOAJMYUEWCGJID-UHFFFAOYSA-N CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(O)=O)C(O)C(C)(C)C1CC3 InChI=1S/C36H60O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,30,37,41-43H,10-20H2,1-9H3,(H,38,39) 5-{[14-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid 620.86 14506480 BXGC0008044 Fasciculic acid C C38H63NO11 IOMBMOCSWVAYQU-UHFFFAOYSA-N CC(O)(CC(=O)OC1C(O)CC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(CO)CCC(O)C(C)(C)O)C1(C)C)C\C(O)=N\CC(O)=O InChI=1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46) 2-[(Z)-(5-{[4,16-dihydroxy-2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-yl]oxy}-1,3-dihydroxy-3-methyl-5-oxopentylidene)amino]acetic acid 709.91 45783123 BXGC0008045 3beta,15alpha-Diacetoxylanosta-8,24-dien-26-oic acid C34H52O6 FFHZCNIREJAVOS-MTJSOVHGSA-N CC(CC\C=C(\C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3 InChI=1S/C34H52O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12,20,26-29H,10-11,13-19H2,1-9H3,(H,37,38)/b21-12- (2Z)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid 556.77 131751991 BXGC0008046 Rotundone C15H22O NUWMTBMCSQWPDG-UHFFFAOYSA-N CC1CC(=O)C2=C1CC(CCC2C)C(C)=C InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3 3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulen-1-one 218.34 12315073 BXGC0008047 alpha-Bulnesene C15H24 YHAJBLWYOIUHHM-UHFFFAOYSA-N CC1CCC2=C(C)CCC(CC12)C(C)=C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3 3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene 204.35 520826 BXGC0008048 Bulnesol C15H26O LGOFSGDSFQNIAT-UHFFFAOYSA-N CC1CCC2=C(C)CCC(CC12)C(C)(C)O InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3 2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol 222.37 90785 BXGC0008049 beta-Kessyl ketone C15H24O2 CSLBUZGPLRECOR-UHFFFAOYSA-N CC(C)C12CCC(C)(O1)C1C(C2)C(C)CC1=O InChI=1S/C15H24O2/c1-9(2)15-6-5-14(4,17-15)13-11(8-15)10(3)7-12(13)16/h9-11,13H,5-8H2,1-4H3 1,5-dimethyl-8-(propan-2-yl)-11-oxatricyclo[6.2.1.02,?]undecan-3-one 236.35 131751992 BXGC0008050 Guaioxide C15H26O GXMJXGUEPXEOGR-UHFFFAOYSA-N CC1CCC2C(C)CCC3CC12OC3(C)C InChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3 2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,?]dodecane 222.37 12302135 BXGC0008051 Zedoarondiol C15H24O3 TXIKNNOOLCGADE-UHFFFAOYSA-N CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3 1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one 252.35 14632997 BXGC0008052 (1alpha,4beta,5beta)-4-Hydroxy-7(11),10(14)-guaiadien-8-one C15H22O2 ITIGZFMSPAFZAE-UHFFFAOYSA-N CC(C)=C1CC2C(CCC2(C)O)C(=C)CC1=O InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3 1-hydroxy-1-methyl-4-methylidene-7-(propan-2-ylidene)-decahydroazulen-6-one 234.33 14543197 BXGC0008053 (S)-gamma-Calacorene C15H20 YLIAZCIBLKJTKN-UHFFFAOYSA-N CC(C)C1=CCC(C)C2=C1C=C(C)C=C2 InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3 1,6-dimethyl-4-(propan-2-yl)-1,2-dihydronaphthalene 200.32 5315609 BXGC0008054 alpha-Cadinol C15H26O LHYHMMRYTDARSZ-UHFFFAOYSA-N CC(C)C1CCC(C)(O)C2CCC(C)=CC12 InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3 1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol 222.37 519662 BXGC0008055 3,4-Dihydrocadalene C15H20 CUUMXRBKJIDIAY-UHFFFAOYSA-N CC(C)C1CC=C(C)C2=C1C=C(C)C=C2 InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3 4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene 200.32 528708 BXGC0008056 Lacinilene C C15H18O3 JLCJSBOHWRDWQW-UHFFFAOYSA-N CC(C)C1=CC(=O)C(C)(O)C2=CC(O)=C(C)C=C12 InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3 1,7-dihydroxy-1,6-dimethyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one 246.3 15599876 BXGC0008057 10-Hydroxy-3-methoxy-1,3,5,7-cadinatetraen-9-one C16H20O3 VMEKKHYIQYOLHA-UHFFFAOYSA-N COC1=C(C)C=C2C(=CC(=O)C(C)(O)C2=C1)C(C)C InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3 1-hydroxy-7-methoxy-1,6-dimethyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one 260.33 3504625 BXGC0008058 Emodinanthrone C15H12O4 LAJSXCAVRQXZIO-UHFFFAOYSA-N CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3CC2=C1 InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3 1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracen-9-one 256.25 122635 50060878 CHEMBL122192 BXGC0008059 1-Aminocyclopropanecarboxylic acid C4H7NO2 PAJPWUMXBYXFCZ-UHFFFAOYSA-N NC1(CC1)C(O)=O InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) 1-aminocyclopropane-1-carboxylic acid 101.1 535 DB02085 1AC CHEMBL265325 BXGC0008060 Macelignan C20H24O4 QDDILOVMGWUNGD-UHFFFAOYSA-N COC1=C(O)C=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1 InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-methoxyphenol 328.4 13844304 BXGC0008061 Safynol C13H12O2 GVCJUCQUVWZELI-JSQGHLFOSA-N C\C=C/C#CC#CC#C\C=C\C(O)CO InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2-,11-10+ (3E,11Z)-trideca-3,11-dien-5,7,9-triyne-1,2-diol 200.23 131751993 BXGC0008062 Uric acid C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 168.11 1175 URC 50325824 CHEMBL792 BXGC0008063 1,3,7,9-Tetramethyluric acid C9H12N4O3 QGDOQULISIQFHQ-UHFFFAOYSA-N CN1C(=O)N(C)C2=C1N(C)C(=O)N(C)C2=O InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3 tetramethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione 224.22 75324 CHEMBL143715 BXGC0008064 Geosmin C12H22O JLPUXFOGCDVKGO-UHFFFAOYSA-N CC1CCCC2(C)CCCCC12O InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3 4,8a-dimethyl-decahydronaphthalen-4a-ol 182.3 1213 BXGC0008065 Filbertone C8H14O ARJWAURHQDJJAC-GQCTYLIASA-N CCC(C)C(=O)\C=C\C InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+ (2E)-5-methylhept-2-en-4-one 126.2 5362588 BXGC0008066 Virolongin B C23H30O6 ZOPUPXKPXCSWAE-UHFFFAOYSA-N COC1=CC(CC(C)OC2=C(OC)C=C(CC=C)C=C2OC)=CC(OC)=C1OC InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3 5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-1,2,3-trimethoxybenzene 402.48 153910 BXGC0008067 1-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[2-methoxy-4-(1-propenyl)phenoxy]-1-propanol C21H26O6 DIEIEAKVQCTJFH-SREVYHEPSA-N COC1=CC(=CC(OC)=C1O)C(O)C(C)OC1=C(OC)C=C(\C=C/C)C=C1 InChI=1S/C21H26O6/c1-6-7-14-8-9-16(17(10-14)24-3)27-13(2)20(22)15-11-18(25-4)21(23)19(12-15)26-5/h6-13,20,22-23H,1-5H3/b7-6- 4-(1-hydroxy-2-{2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenoxy}propyl)-2,6-dimethoxyphenol 374.43 131751994 BXGC0008068 Zerumbone oxide C15H22O2 UXYYOHOTPOQJPD-MHLOZHTBSA-N C\C1=C\CCC2(C)OC2CC(C)(C)\C=C\C1=O InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6- (4Z,7E)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one 234.33 5463724 BXGC0008069 alpha-Humulene C15H24 FAMPSKZZVDUYOS-KXWHQPPKSA-N C\C1=C\CC(C)(C)\C=C/C\C(C)=C/CC1 InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10- (1Z,4Z,8Z)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene 204.35 6508206 BXGC0008070 1,4-Dimethyl-7-ethylazulene C14H16 GXGJIOMUZAGVEH-UHFFFAOYSA-N CCC1=CC2=C(C)C=CC2=C(C)C=C1 InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 7-ethyl-1,4-dimethylazulene 184.28 10719 CHEMBL495665 BXGC0008071 7-Ethyl-3,6-dihydro-1,4-dimethylazulene C14H18 IYOUDNRQMJGGQI-UHFFFAOYSA-N CCC1=CCC(C)=C2CC=C(C)C2=C1 InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h6-7,9H,4-5,8H2,1-3H3 5-ethyl-3,8-dimethyl-1,7-dihydroazulene 186.29 131751995 BXGC0008072 Austricin C15H18O4 YMUOZXZDDBRJEP-UHFFFAOYSA-N CC1C2C(OC1=O)C1C(C)=CC(=O)C1=C(C)CC2O InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3 4-hydroxy-3,6,9-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 262.3 99114 CHEMBL1625152 BXGC0008073 Verimol D C18H22O4 KKTBJMXEKPXZHK-UHFFFAOYSA-N COC1=CC=C(C=C1)C(O)C(C(C)O)C1=CC=C(OC)C=C1 InChI=1S/C18H22O4/c1-12(19)17(13-4-8-15(21-2)9-5-13)18(20)14-6-10-16(22-3)11-7-14/h4-12,17-20H,1-3H3 1,2-bis(4-methoxyphenyl)butane-1,3-diol 302.36 73819207 BXGC0008074 8-Epixanthatin C15H18O3 RBRPTFMVULVGIC-PLNGDYQASA-N CC1CC2OC(=O)C(=C)C2CC=C1\C=C/C(C)=O InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4- 7-methyl-3-methylidene-6-[(1Z)-3-oxobut-1-en-1-yl]-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-2-one 246.3 131751996 BXGC0008075 Verimol G C20H26O5 TXTILWZRXPOUKA-UHFFFAOYSA-N COC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C1 InChI=1S/C20H26O5/c1-13(21)20(16-7-11-18(24-4)12-8-16)25-14(2)19(22)15-5-9-17(23-3)10-6-15/h5-14,19-22H,1-4H3 2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol 346.42 45360337 BXGC0008076 Araliasaponin I C47H76O18 DYJBTUINEBYYQT-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H76O18/c1-42(2)14-15-47(41(59)65-40-35(57)33(55)31(53)25(19-49)62-40)22(16-42)21-8-9-27-44(5)12-11-29(43(3,4)26(44)10-13-45(27,6)46(21,7)17-28(47)51)63-38-36(58)37(23(50)20-60-38)64-39-34(56)32(54)30(52)24(18-48)61-39/h8,22-40,48-58H,9-20H2,1- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 929.1 85263199 BXGC0008077 Araliasaponin III C53H86O23 AHEWVDSAOCOLCK-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C53H86O23/c1-48(2)14-15-53(47(68)76-45-38(65)36(63)33(60)26(19-55)71-45)23(16-48)22-8-9-29-50(5)12-11-31(49(3,4)28(50)10-13-51(29,6)52(22,7)17-30(53)58)73-43-39(66)41(24(57)21-69-43)74-46-40(67)42(34(61)27(20-56)72-46)75-44-37(64)35(62)32(59)25(1 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11 1091.24 85229914 BXGC0008078 Araliasaponin IV C54H88O24 YISNJOIRYOFUPG-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H88O24/c1-49(2)14-15-54(48(70)78-45-39(67)37(65)33(61)25(19-56)72-45)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-46-40(68)42(34(62)26(20-57)73-46)77-47-41(69)43(35(63)27(21-58)74-47)76-44-38(66)36(64)32(6 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a 1121.26 73109902 BXGC0008079 Cyclolinopeptide F C55H73N9O10S2 OPPHXUQOVAMNAS-AEEQZTKLSA-N [H][C@@]12CCCN1C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC2=O)C(C)C InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75 (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 1084.35 6398538 CHEMBL3787695 BXGC0008080 Assamsaponin F C62H94O29 BJFNIGZQPQQAFL-GATIEOLUSA-N C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C)OC(C)=O InChI=1S/C62H94O29/c1-11-25(2)52(80)91-49-50(83-27(4)68)62(24-66)29(18-57(49,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)82-26(3)67)86-56-48(90-54-43(76)41(74)39(72)32(21-64)85-54)45(44(77)46(88-56)51(78)79)87-55-47(37(7 6-{[8,9-bis(acetyloxy)-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan 1303.39 131751997 BXGC0008081 Assamsaponin G C60H92O28 QOKFVEFNMFPQEC-VROXFSQNSA-N C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C InChI=1S/C60H92O28/c1-10-24(2)50(78)88-47-48(80-25(3)65)60(23-64)27(17-55(47,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)67)83-54-46(87-52-41(74)39(72)37(70)30(20-62)82-52)43(42(75)44(85-54)49(76)77)84-53-45(35(68)28(66)2 6-{[9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl 1261.36 131751998 BXGC0008082 Assamsaponin H C60H92O28 WTISBQNOTSKOOZ-VROXFSQNSA-N C\C=C(\C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)2 6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan- 1261.36 131751999 BXGC0008083 Assamsaponin I C60H92O28 WTISBQNOTSKOOZ-YSURURNPSA-N C\C=C(/C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C InChI=1S/C60H92O28/c1-10-24(2)50(78)88-48-47(75)60(23-80-25(3)64)27(17-55(48,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)66)83-54-46(87-52-41(73)39(71)37(69)30(20-62)82-52)43(42(74)44(85-54)49(76)77)84-53-45(35(67)28(65)2 6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan- 1261.36 131752000 BXGC0008084 Trigoneoside Xb C45H76O19 WROHFEWGWYQNPP-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3 2-[(2-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 921.07 85229677 BXGC0008085 Trigoneoside XIb C44H74O19 RLAUJYFETVMGAO-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3 2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 907.05 131752001 BXGC0008086 Assamsaponin J C66H96O27 WMDYPPZNMOEMLX-KNTRCKAVSA-N CC1OC(OC2C(O)C(O)COC2OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)C(OC(C)=O)C(OC(=O)\C=C\C7=CC=CC=C7)C6(CO)C(CC54C)OC(C)=O)C3(C)C)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C66H96O27/c1-29-42(73)45(76)47(78)57(84-29)92-52-43(74)35(71)27-83-59(52)90-50-49(80)51(56(81)82)91-60(53(50)93-58-48(79)46(77)44(75)36(26-67)87-58)88-39-21-22-63(8)37(62(39,6)7)20-23-64(9)38(63)18-17-33-34-24-61(4,5)54(86-31(3)70)55(89-41(72)19- 6-{[8,10-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan 1321.45 131752002 BXGC0008087 Achillicin C17H22O5 ZPTLTKQKVWFFNY-UHFFFAOYSA-N CC1C2C(OC1=O)C1=C(C)CC=C1C(C)(O)CC2OC(C)=O InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h6,9,12,14-15,20H,5,7H2,1-4H3 6-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,8H,9bH-azuleno[4,5-b]furan-4-yl acetate 306.35 131752003 BXGC0008088 Annuolide C C15H18O3 XYWIETPXXWYOFO-UHFFFAOYSA-N OC1CC2C(OC(=O)C2=C)C2C(CCC2=C)C1=C InChI=1S/C15H18O3/c1-7-4-5-10-8(2)12(16)6-11-9(3)15(17)18-14(11)13(7)10/h10-14,16H,1-6H2 5-hydroxy-3,6,9-trimethylidene-dodecahydroazuleno[4,5-b]furan-2-one 246.3 73814575 BXGC0008089 Cumambrin B C15H20O4 NKXCPQWCIOWQOE-UHFFFAOYSA-N CC1=CCC2C1C1OC(=O)C(=C)C1C(O)CC2(C)O InChI=1S/C15H20O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3 4,6-dihydroxy-6,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2-one 264.32 99115 BXGC0008090 Cumambrin A C17H22O5 XMJROHDIQQOWTO-UHFFFAOYSA-N CC(=O)OC1CC(C)(O)C2CC=C(C)C2C2OC(=O)C(=C)C12 InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3 6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate 306.35 3809323 BXGC0008091 Dihydrocumambrin A C17H24O5 ACKIMLHJQRKFGM-UHFFFAOYSA-N CC1C2C(OC1=O)C1C(CC=C1C)C(C)(O)CC2OC(C)=O InChI=1S/C17H24O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,9,11-15,20H,6-7H2,1-4H3 6-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate 308.37 13895575 BXGC0008092 Calcium oxide CaO BRPQOXSCLDDYGP-UHFFFAOYSA-N [O--].[Ca++] InChI=1S/Ca.O/q+2;-2 calcium oxidandiide 56.08 6850728 BXGC0008093 Potassium persulfate (K2S2O8) K2O8S2 USHAGKDGDHPEEY-UHFFFAOYSA-L [K+].[K+].[O-]S(=O)(=O)OOS([O-])(=O)=O InChI=1S/2K.H2O8S2/c;;1-9(2,3)7-8-10(4,5)6/h;;(H,1,2,3)(H,4,5,6)/q2*+1;/p-2 dipotassium O-[(sulfonatoperoxy)sulfonyl]oxidanidolate 270.32 24412 CHEMBL3186858 BXGC0008094 Potassium nitrate (KNO3) KNO3 FGIUAXJPYTZDNR-UHFFFAOYSA-N [K+].[O-][N+]([O-])=O InChI=1S/K.NO3/c;2-1(3)4/q+1;-1 potassium nitrate 101.1 24434 DB11090 CHEMBL1644029 BXGC0008095 Verimol J C10H14O3 JHAZVELQNMEUTR-UHFFFAOYSA-N COC1=CC(O)=C(CC(C)O)C=C1 InChI=1S/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3 2-(2-hydroxypropyl)-5-methoxyphenol 182.22 10655013 BXGC0008096 Licoagroside B C18H24O12 WCVUIHQUPRXYKT-UHFFFAOYSA-N CC1=C(OC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(=O)C=CO1 InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21) 3-hydroxy-3-methyl-5-oxo-5-({3,4,5-trihydroxy-6-[(2-methyl-4-oxo-4H-pyran-3-yl)oxy]oxan-2-yl}methoxy)pentanoic acid 432.38 73880679 BXGC0008097 Myricanol 5-glucoside C27H36O10 NPSYWDNXSMBWKP-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1 InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3 2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 520.57 14059610 BXGC0008098 Myricanol 5-[arabinosyl-(1->6)-glucoside] C32H44O15 XNUIYJUJZLMXMW-UHFFFAOYSA-N COC1=C(OC2OC(COC3OC(O)(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1 InChI=1S/C32H44O15/c1-42-27-19-12-16(5-3-4-6-17(34)9-7-15-8-10-20(35)18(19)11-15)26(28(27)43-2)46-31-24(38)23(37)22(36)21(45-31)13-44-30-25(39)29(40)32(41,14-33)47-30/h8,10-12,17,21-25,29-31,33-41H,3-7,9,13-14H2,1-2H3 2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol 668.68 131752005 BXGC0008099 Myricanol 5-laminaribioside C33H46O15 XMKXFSLOVIEGBT-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1 InChI=1S/C33H46O15/c1-43-29-19-12-16(5-3-4-6-17(36)9-7-15-8-10-20(37)18(19)11-15)28(31(29)44-2)47-33-27(42)30(24(39)22(14-35)46-33)48-32-26(41)25(40)23(38)21(13-34)45-32/h8,10-12,17,21-27,30,32-42H,3-7,9,13-14H2,1-2H3 2-{[2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 682.71 131752006 BXGC0008100 Myricanol 5-sophoroside C33H46O15 MWHPGFTUVBRCFT-UHFFFAOYSA-N COC1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1 InChI=1S/C33H46O15/c1-43-30-19-12-16(5-3-4-6-17(35)9-7-15-8-10-20(36)18(19)11-15)29(31(30)44-2)48-33-28(42)26(40)24(38)22(47-33)14-45-32-27(41)25(39)23(37)21(13-34)46-32/h8,10-12,17,21-28,32-42H,3-7,9,13-14H2,1-2H3 2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 682.71 14059611 BXGC0008101 Sodium nitrite NNaO2 LPXPTNMVRIOKMN-UHFFFAOYSA-M [Na+].[O-]N=O InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 sodium nitrite 69 23668193 CHEMBL93268 BXGC0008102 Heliantriol A1 C30H50O3 IHSVJVUGVFXDPE-UHFFFAOYSA-N CC1(C)CCC2(CO)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)=C2C1 InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h21-24,31-33H,8-18H2,1-7H3 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicene-3,8-diol 458.72 131752007 BXGC0008103 Iodic acid calcium salt CaI2O6 UHWJJLGTKIWIJO-UHFFFAOYSA-L [Ca++].[O-][I](=O)=O.[O-][I](=O)=O InChI=1S/Ca.2HIO3/c;2*2-1(3)4/h;2*(H,2,3,4)/q+2;;/p-2 calcium diiodate 389.88 24619 BXGC0008104 1'-Acetoxyeugenol acetate C14H16O5 NKRBAUXTIWONOV-UHFFFAOYSA-N COC1=C(OC(C)=O)C=CC(=C1)C(OC(C)=O)C=C InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3 1-[4-(acetyloxy)-3-methoxyphenyl]prop-2-en-1-yl acetate 264.27 4484222 BXGC0008105 9-Hydroxyasimicinone C37H66O8 NWVGCWARKGPJIT-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCC(O)CCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28-36,39-41H,3-26H2,1-2H3 5-(5,11-dihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-3-(2-oxopropyl)oxolan-2-one 638.92 75069315 BXGC0008106 Hericenone B C27H31NO4 ZJTHOPGQZOXEJX-GRSHGNNSSA-N COC1=C(C\C=C(\C)CC(=O)C=C(C)C)C(O)=C2C(=O)N(CCC3=CC=CC=C3)CC2=C1 InChI=1S/C27H31NO4/c1-18(2)14-22(29)15-19(3)10-11-23-24(32-4)16-21-17-28(27(31)25(21)26(23)30)13-12-20-8-6-5-7-9-20/h5-10,14,16,30H,11-13,15,17H2,1-4H3/b19-10- 6-[(2Z)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-2,3-dihydro-1H-isoindol-1-one 433.54 131752008 BXGC0008107 Cyclolinopeptide G C56H75N9O10S2 MGTCVHJATWUGDT-VAFFMOIVSA-N CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21- (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 1098.38 6398539 BXGC0008108 Cyclolinopeptide H C56H75N9O9S2 RGLVOQUKDGQVGR-OHQPZZPYSA-N CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(3 (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-o 1082.38 6398540 BXGC0008109 Glycyrrhizaisoflavone A C20H18O7 ZCVDLJXIVVGRBZ-UHFFFAOYSA-N CC1(C)OC2=C(CC1O)C=C(C=C2O)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3 3-(3,8-dihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5,7-dihydroxy-4H-chromen-4-one 370.35 10547113 BXGC0008110 Glycyrrhizaisoflavone B C21H18O6 SLQRKKBBWHNDFD-UHFFFAOYSA-N COC1=C2C(=O)C(=COC2=CC(O)=C1)C1=CC(O)=C2OC(C)(C)C=CC2=C1 InChI=1S/C21H18O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-10,22-23H,1-3H3 7-hydroxy-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-5-methoxy-4H-chromen-4-one 366.36 10546844 BXGC0008111 MS 3 C21H24O7 WTZUCTQSBSDSRG-UHFFFAOYSA-N CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O InChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate 388.41 100450 CHEMBL2005906 BXGC0008112 (S)-Verimol F C17H20O3 NHUSVJTYMHDUAP-UHFFFAOYSA-N COC1=CC=C(C=C1)C(C(C)O)C1=CC=C(OC)C=C1 InChI=1S/C17H20O3/c1-12(18)17(13-4-8-15(19-2)9-5-13)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3 1,1-bis(4-methoxyphenyl)propan-2-ol 272.34 21668703 BXGC0008113 (-)-beta-Pinene C10H16 WTARULDDTDQWMU-IUCAKERBSA-N CC1(C)[C@@H]2C[C@H]1C(=C)CC2 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 (1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane 136.23 440967 CHEMBL3184774 BXGC0008114 beta-Pinene C10H16 WTARULDDTDQWMU-UHFFFAOYSA-N CC1(C)C2CC1C(=C)CC2 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane 136.24 14896 CHEMBL501351 BXGC0008115 Agnuside C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 (5-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl)methyl 4-hydroxybenzoate 466.44 3512643 BXGC0008116 Aucubin C15H22O9 RJWJHRPNHPHBRN-UHFFFAOYSA-N OCC1OC(OC2OC=CC3C(O)C=C(CO)C23)C(O)C(O)C1O InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2 2-{[5-hydroxy-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 346.33 348157 BXGC0008117 Valerenolic acid C15H22O3 XJNQXTISSHEQKD-UXBLZVDNSA-N CC1CCC(\C=C(/C)C(O)=O)C2=C(C)CC(O)C12 InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+ (2E)-3-(1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid 250.33 6439586 BXGC0008118 Sugiol C20H28O2 IPEHJNRNYPOFII-UHFFFAOYSA-N CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1CC2=O InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3 6-hydroxy-1,1,4a-trimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one 300.44 275529 BXGC0008119 beta-Ionone C13H20O PSQYTAPXSHCGMF-BQYQJAHWSA-N CC(=O)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+ (3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one 192.3 638014 ID3 181139 CHEMBL559945 BXGC0008120 Xantofyl palmitate C72H116O4 YHGJHDJZIOYZIR-HZXCUAKRSA-N CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CC(CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1 InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51- 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate 1045.69 6373854 BXGC0008121 Lutein C40H56O2 KBPHJBAIARWVSC-RGZFRNHPSA-N C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.89 5281243 CHEMBL173929 BXGC0008122 (3b,5a,6b,25R)-3,6-Dihydroxyspirostane-2,12-dione 3-[4'-(2''-glucosyl-3''-xylosyl)-galactoside] C50H78O25 WNOJNAYYPHOSGO-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(=O)CC5(C)C4CC(=O)C23C)OC11CCC(C)CO1 InChI=1S/C50H78O25/c1-17-5-6-50(67-15-17)18(2)32-27(75-50)8-21-19-7-23(54)22-9-26(24(55)11-48(22,3)20(19)10-31(57)49(21,32)4)68-45-40(65)37(62)41(30(14-53)71-45)72-47-43(74-46-39(64)36(61)34(59)28(12-51)69-46)42(35(60)29(13-52)70-47)73-44-38(63)33(58)25(5 16'-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo 1079.14 85229901 BXGC0008123 Persenone A C23H38O4 YLWJMUPPJKELEC-GQQAEKEGSA-N CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+ (5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trien-1-yl acetate 378.55 9929676 BXGC0008124 Pallidol 3-glucoside C34H32O11 LVYZAJNLNYSPIX-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O InChI=1S/C34H32O11/c35-13-24-31(41)32(42)33(43)34(45-24)44-19-11-21-28(23(40)12-19)26(15-3-7-17(37)8-4-15)29-20-9-18(38)10-22(39)27(20)25(30(21)29)14-1-5-16(36)6-2-14/h1-12,24-26,29-43H,13H2 2-(hydroxymethyl)-6-{[6,12,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.02,?.01?,1?]hexadeca-2(7),3,5,10(15),11,13-hexaen-4-yl]oxy}oxane-3,4,5-triol 616.61 131752010 BXGC0008125 Pallidol 3,3''-diglucoside C40H42O16 BYOGHJOVDNNJNN-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C(C4C3C(C3=C4C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O InChI=1S/C40H42O16/c41-13-25-33(47)35(49)37(51)39(55-25)53-19-9-21-29(23(45)11-19)27(15-1-5-17(43)6-2-15)31-22-10-20(54-40-38(52)36(50)34(48)26(14-42)56-40)12-24(46)30(22)28(32(21)31)16-3-7-18(44)8-4-16/h1-12,25-28,31-52H,13-14H2 2-{[6,14-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[7.7.0.02,?.01?,1?]hexadeca-2(7),3,5,10(15),11,13-hexaen-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 778.75 131752011 BXGC0008126 Linalool 3,7-oxide primeveroside C21H36O11 UXVKRHYINVOVAM-UHFFFAOYSA-N CC1(C)OC(C)(CCC1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C InChI=1S/C21H36O11/c1-5-21(4)7-6-12(20(2,3)32-21)31-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3 2-[(6-ethenyl-2,2,6-trimethyloxan-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 464.5 131752012 BXGC0008127 Anymol C15H26O RGZSQWQPBWRIAQ-HUUCEWRRSA-N [H][C@@]1(CCC(C)=CC1)[C@](C)(O)CCC=C(C)C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m1/s1 (2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol 222.37 1616126 CHEMBL477832 BXGC0008128 3,5,8-Megastigmatrien-7-one C13H18O POIARNZEYGURDG-FNORWQNLSA-N C\C=C\C(=O)C1=C(C)C=CCC1(C)C InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+ (2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one 190.29 5366074 CHEMBL3733030 BXGC0008129 Carbon disulfide CS2 QGJOPFRUJISHPQ-UHFFFAOYSA-N S=C=S InChI=1S/CS2/c2-1-3 methanedithione 76.14 6348 CHEMBL1365180 BXGC0008130 Germacrene B C15H24 GXEGJTGWYVZSNR-OMQMMEOVSA-N CC(C)=C1CC\C(C)=C/CC\C(C)=C/C1 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9- (1Z,5Z)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene 204.35 6370843 BXGC0008131 Cyperotundone C15H22O GIGKXOAUYMWORB-OSQNNJELSA-N C[C@@H]1CC[C@@H]2CC3=C(C)C(=O)C[C@]13C2(C)C InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m1/s1 (1R,7R,10R)-4,10,11,11-tetramethyl-3-methylidenetricyclo[5.3.1.01,?]undec-4-ene 218.33 12308615 BXGC0008132 Carotol C15H26O XZYQCFABZDVOPN-UHFFFAOYSA-N CC(C)C1CCC2(C)CC=C(C)CCC12O InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3 6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-3a-ol 222.37 287687 BXGC0008133 5,8-Epoxydaucane C15H26O WABYSPBNXHXFIQ-UHFFFAOYSA-N CC(C)C1CCC2(C)CCC3(C)CCC12O3 InChI=1S/C15H26O/c1-11(2)12-5-6-13(3)7-8-14(4)9-10-15(12,13)16-14/h11-12H,5-10H2,1-4H3 5,8-dimethyl-2-(propan-2-yl)-11-oxatricyclo[6.2.1.01,?]undecane 222.37 323964 BXGC0008134 Fukinanolide C15H22O2 OVXAYHNZXBOVPV-UHFFFAOYSA-N CC1CCCC2CC3(CC12C)C(=C)COC3=O InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3 3a,4-dimethyl-4'-methylidene-octahydrospiro[indene-2,3'-oxolane]-2'-one 234.33 325065 BXGC0008135 Bakkenolide E C22H30O6 AVAGQVZSHJYDED-NWAIQIOLSA-N [H][C@@]12[C@@H](OC(C)=O)[C@@]3(C[C@]1(C)[C@@H](C)CC[C@@H]2OC(=O)C(\C)=C\C)C(=C)COC3=O InChI=1S/C22H30O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h7,13,16-18H,4,8-11H2,1-3,5-6H3/b12-7+/t13-,16-,17+,18+,21+,22+/m0/s1 (1R,2R,3aR,4S,7S,7aR)-1-(acetyloxy)-3a,4-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolane]-7-yl (2E)-2-methylbut-2-enoate 390.47 101289733 BXGC0008136 1,26-Hexacosanediol C26H54O2 IDELJCANVIPGPV-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C26H54O2/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28/h27-28H,1-26H2 hexacosane-1,26-diol 398.71 16747787 BXGC0008137 6-Methoxy-2(3H)-benzoxazolone C8H7NO3 MKMCJLMBVKHUMS-UHFFFAOYSA-N COC1=CC=C2NC(=O)OC2=C1 InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10) 6-methoxy-2,3-dihydro-1,3-benzoxazol-2-one 165.15 10772 CHEMBL454809 BXGC0008138 Jasmonic acid C12H18O3 ZNJFBWYDHIGLCU-HWKXXFMVSA-N CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1 2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid 210.27 5281166 JAA 50396691 CHEMBL449572 BXGC0008139 Methyl jasmonate C13H20O3 GEWDNTWNSAZUDX-WQMVXFAESA-N CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 methyl 2-[(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetate 224.3 5281929 CHEMBL2139332 BXGC0008140 Tetramethylpyrazine C8H12N2 FINHMKGKINIASC-UHFFFAOYSA-N CC1=NC(C)=C(C)N=C1C InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3 tetramethylpyrazine 136.19 14296 CHEMBL303697 BXGC0008141 Coniferyl alcohol C10H12O3 JMFRWRFFLBVWSI-IHWYPQMZSA-N [H]\C(CO)=C(/[H])C1=CC(OC)=C(O)C=C1 InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2- 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol 180.2 1549094 CHEMBL2088631 BXGC0008142 Coniferin C16H22O8 SFLMUHDGSQZDOW-IHWYPQMZSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(\C=C/CO)=C1 InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxane-3,4,5-triol 342.34 BXGC0008143 1,3-Dimethoxyanthraquinone C16H12O4 ILRJFVJXKPFIAB-UHFFFAOYSA-N COC1=CC2=C(C(OC)=C1)C(=O)C1=CC=CC=C1C2=O InChI=1S/C16H12O4/c1-19-9-7-12-14(13(8-9)20-2)16(18)11-6-4-3-5-10(11)15(12)17/h3-8H,1-2H3 1,3-dimethoxy-9,10-dihydroanthracene-9,10-dione 268.26 361511 BXGC0008144 Capsanthin 5,6-epoxide C40H56O4 QAILMWKAKHIIHL-DRNVWVRCSA-N C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)C[C@@H](O)CC2(C)C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-, (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 600.87 BXGC0008145 1,2-Dehydro-alpha-cyperone C15H20O YFZICPBAKZACEG-UHFFFAOYSA-N CC(=C)C1CCC2(C)C=CC(=O)C(C)=C2C1 InChI=1S/C15H20O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h6,8,12H,1,5,7,9H2,2-4H3 1,4a-dimethyl-7-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one 216.32 13192441 BXGC0008146 Capsanthin C40H56O3 VYIRVAXUEZSDNC-QGLVDCRNSA-N C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20- (2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 584.87 9873131 BXGC0008147 Cycloartenol C30H50O ONQRKEUAIJMULO-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3 7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 426.72 500213 BXGC0008148 Luteone C20H18O6 MMPVAPMCVABQPS-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=C(O)C=C(O)C=C2)C=C1O InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 354.35 5281797 CHEMBL549617 BXGC0008149 beta-Mangostin C25H28O6 YRKKJHJIWCRNCW-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(CC=C(C)C)C(OC)=C(O)C=C1O2 InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 424.49 5495925 50241454 CHEMBL261706 BXGC0008150 1-Hydroxy-3,6,7-trimethoxy-2,8-diprenylxanthone C26H30O6 FCIKYGUVHWZSJV-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(CC=C(C)C)C(OC)=C(OC)C=C1O2 InChI=1S/C26H30O6/c1-14(2)8-10-16-18(29-5)12-20-23(24(16)27)25(28)22-17(11-9-15(3)4)26(31-7)21(30-6)13-19(22)32-20/h8-9,12-13,27H,10-11H2,1-7H3 1-hydroxy-3,6,7-trimethoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 438.51 231412 50346340 CHEMBL464524 BXGC0008151 2,4-Decadienal C10H16O JZQKTMZYLHNFPL-NMMTYZSQSA-N CCCCC\C=C/C=C/C=O InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6-,9-8+ (2E,4Z)-deca-2,4-dienal 152.23 6427087 BXGC0008152 Pear ester C12H20O2 OPCRGEVPIBLWAY-QNRZBPGKSA-N CCCCC\C=C/C=C/C(=O)OCC InChI=1S/C12H20O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-11H,3-7H2,1-2H3/b9-8-,11-10+ ethyl (2E,4Z)-deca-2,4-dienoate 196.29 5281162 CHEMBL2229606 BXGC0008153 (S)-Pterosin K C15H19ClO2 PIZARWYEACWLJN-UHFFFAOYSA-N CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCCl InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3 6-(2-chloroethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one 266.76 5320787 BXGC0008154 Pteroside D C21H30O8 TUGWHBZURNWRDG-UHFFFAOYSA-N CC1=CC2=C(C(=O)C(C)(C)C2O)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3 3-hydroxy-2,2,5,7-tetramethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one 410.46 12314746 BXGC0008155 Pterosin E C14H16O3 UYEZJDNVWNIIKS-UHFFFAOYSA-N CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2 InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16) 2-(2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetic acid 232.28 5320784 CHEMBL3526643 BXGC0008156 Pterosin F C14H17ClO DFJCTWMNTSWCRI-UHFFFAOYSA-N CC1CC2=C(C1=O)C(C)=C(CCCl)C(C)=C2 InChI=1S/C14H17ClO/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9H,4-5,7H2,1-3H3 6-(2-chloroethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one 236.74 134978 BXGC0008157 (S)-Pterosin P C14H18O3 QDZJDGJEGHSXFF-UHFFFAOYSA-N CC1CC2=C(C1=O)C(C)=C(CCO)C(CO)=C2 InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3 6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydro-1H-inden-1-one 234.29 53462519 CHEMBL3526275 BXGC0008158 Pteroside P C20H28O8 MTMPFCKKJBWSKK-UHFFFAOYSA-N CC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(CO)=C2 InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3 5-(hydroxymethyl)-2,7-dimethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one 396.43 53462478 BXGC0008159 Rothindin C22H20O10 GWACEFYEIOPAJV-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O InChI=1S/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2 3-(2H-1,3-benzodioxol-5-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 444.39 14334937 BXGC0008160 2-Methyl-3-(methylthio)furan C6H8OS OQVAOEIMSKZGAL-UHFFFAOYSA-N CSC1=C(C)OC=C1 InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3 2-methyl-3-(methylsulfanyl)furan 128.19 526618 BXGC0008161 2-Methyl-3-furanthiol C5H6OS RUYNUXHHUVUINQ-UHFFFAOYSA-N CC1=C(S)C=CO1 InChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3 2-methylfuran-3-thiol 114.17 34286 CHEMBL3188696 BXGC0008162 1-Desulfoyessotoxin C55H82O18S STPLAPGVFWFJCX-NTCAYCPXSA-N CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCO)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C InChI=1S/C55H82O18S/c1-10-11-28(2)12-15-51(5,58)50-30(4)20-39-38(68-50)26-46-55(9,71-39)49(57)48-42(67-46)24-41-47(69-48)29(3)13-16-53(7)44(66-41)27-43-54(8,73-53)17-14-31-32(65-43)21-34-33(62-31)22-35-36(63-34)23-40-37(64-35)25-45(72-74(59,60)61)52(6,70- {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13-(2-hydroxyethyl)-13,25,27,30,35-pentamethyl-39-methylidene-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,2?.0?,22.0?,2?.0?,1?.011,1?.031,??.033,??.03?,??.03?,?2]nonatetrac 1063.29 131752016 BXGC0008163 Homoyessotoxin C56H84O21S2 RVOXLHZDVJPIKK-GHRIWEEISA-N CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74 {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,2?.0?,22.0?,2?.0?,1?.011,1?.031,??.033,??.03?,??.03?,?2]nonate 1157.38 131752017 BXGC0008164 Pseudobaptigenin C16H10O5 KNJNBKINYHZUGC-UHFFFAOYSA-N OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1 InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one 282.25 5281805 50299414 CHEMBL486176 BXGC0008165 (+)-Chebulic acid C14H12O11 COZMWVAACFYLBI-UHFFFAOYSA-N OC(=O)CC(C1C(OC(=O)C2=CC(O)=C(O)C(O)=C12)C(O)=O)C(O)=O InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23) 2-(3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl)butanedioic acid 356.24 12302892 BXGC0008166 Chrysin 5-glucoside C21H20O9 IRHAYEHCEVRWSB-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-15-7-11(23)6-14-17(15)12(24)8-13(28-14)10-4-2-1-3-5-10/h1-8,16,18-23,25-27H,9H2 7-hydroxy-2-phenyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 416.38 74977424 BXGC0008167 Chrysin C15H10O4 RTIXKCRFFJGDFG-UHFFFAOYSA-N OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H 5,7-dihydroxy-2-phenyl-4H-chromen-4-one 254.24 5281607 57D 7461 CHEMBL117 BXGC0008168 7-Methylchrysin C16H12O4 IRZVHDLBAYNPCT-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one 268.26 5281954 50423793 CHEMBL164841 BXGC0008169 5,7-Dimethylchrysin C17H14O4 JRFZSUMZAUHNSL-UHFFFAOYSA-N COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3 5,7-dimethoxy-2-phenyl-4H-chromen-4-one 282.29 88881 50338972 CHEMBL275391 BXGC0008170 Carboxyyessotoxin C55H82O23S2 BQABHFBKXNDLTF-WYMLVPIESA-N CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(CC=C)C(O)=O InChI=1S/C55H82O23S2/c1-9-10-29(50(57)58)12-14-51(4,59)49-28(3)19-38-37(73-49)25-45-55(8,76-38)48(56)47-41(72-45)23-40-46(74-47)27(2)11-15-53(6)43(71-40)26-42-54(7,78-53)16-13-30-31(70-42)20-33-32(67-30)21-34-35(68-33)22-39-36(69-34)24-44(77-80(63,64)65)5 (3E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,2?.0?,22.0?,2?.0?,1?.011,1?.031,??.033,??.03?,??.03?,?2]nonatetracontan-40-yl]-2-(pr 1175.36 131752018 BXGC0008171 4-Deoxycohumulone C20H28O4 KKFIZYKKQLWBKH-UHFFFAOYSA-N CC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3 2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]propan-1-one 332.43 25203730 BXGC0008172 4-Deoxyhumulone C21H30O4 NQYBQBZOHCACCR-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3 3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one 346.46 6450808 BXGC0008173 45-Hydroxyhomoyessotoxin C56H84O22S2 SAFIBVMKGBEOPD-FOWTUZBSSA-N CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)C(O)C=C InChI=1S/C56H84O22S2/c1-10-31(57)28(2)12-16-52(5,59)51-30(4)20-40-39(73-51)26-47-56(9,76-40)50(58)49-43(72-47)24-42-48(74-49)29(3)13-17-54(7)45(71-42)27-44-55(8,78-54)18-14-32-33(70-44)21-35-34(67-32)22-36-37(68-35)23-41-38(69-36)25-46(77-80(63,64)65)53(6 {40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,2?.0?,22.0?,2?.0?,1?.011,1?.031,??.033,??.03?,??.03?,?2]no 1173.38 131752019 BXGC0008174 3,4-Dihydro-2H-1-benzopyran-2-one C9H8O2 VMUXSMXIQBNMGZ-UHFFFAOYSA-N O=C1CCC2=CC=CC=C2O1 InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 3,4-dihydro-2H-1-benzopyran-2-one 148.16 660 50146070 CHEMBL89306 BXGC0008175 Noreugenin C10H8O4 NCUJRUDLFCGVOE-UHFFFAOYSA-N CC1=CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3 5,7-dihydroxy-2-methyl-4H-chromen-4-one 192.17 5375252 CHEMBL507707 BXGC0008176 Eugenin C11H10O4 SUTUBQHKZRNZRA-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C=C(C)OC2=C1 InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3 5-hydroxy-7-methoxy-2-methyl-4H-chromen-4-one 206.19 10189 50338662 CHEMBL446974 BXGC0008177 9-Hydroxy-4-methoxypsoralen C12H8O5 MVJHUMZXIJPVHV-UHFFFAOYSA-N COC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2 InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3 9-hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-one 232.19 3083726 50361383 CHEMBL1934069 BXGC0008178 Cnidicin C21H22O5 HJMDOAWWVCOEDW-UHFFFAOYSA-N CC(C)=CCOC1=C2OC(=O)C=CC2=C(OCC=C(C)C)C2=C1OC=C2 InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3 4,9-bis[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one 354.4 10043694 50361392 CHEMBL1710181 BXGC0008179 (-)-Maackiain C16H12O5 HUKSJTUUSUGIDC-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1OC3=CC4=C(OCO4)C=C3C1CO2 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2 5,7,11,19-tetraoxapentacyclo[10.8.0.02,1?.0?,?.013,1?]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol 284.26 363863 CHEMBL239047 BXGC0008180 Trifolirhizin C22H22O10 VGSYCWGXBYZLLE-UHFFFAOYSA-N OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 2-(hydroxymethyl)-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.02,1?.0?,?.013,1?]icosa-2(10),3,8,13,15,17-hexaen-16-yloxy}oxane-3,4,5-triol 446.4 4485132 BXGC0008181 Morusin C25H24O6 XFFOMNJIDRDDLQ-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=C(C(O)=CC3=C2C=CC(C)(C)O3)C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-h]chromen-4-one 420.45 5281671 50242014 CHEMBL464006 BXGC0008182 6-Hydroxyluteolin C15H10O7 VYAKIUWQLHRZGK-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1 InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-4H-chromen-4-one 302.24 5281642 50412291 CHEMBL464107 BXGC0008183 Sinensetin C20H20O7 LKMNXYDUQXAUCZ-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1 InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-4H-chromen-4-one 372.37 145659 50338975 CHEMBL226507 BXGC0008184 Phloretin C15H14O5 VGEREEWJJVICBM-UHFFFAOYSA-N OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one 274.27 4788 DB07810 G50 23446 CHEMBL45068 BXGC0008185 Hydroxytanshinone C19H18O4 UPCWCCRFMPIOAP-UHFFFAOYSA-N CC1=COC2=C1C(=O)C(=O)C1=C2C=CC2=C1C(O)CCC2(C)C InChI=1S/C19H18O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,8,12,20H,6-7H2,1-3H3 3-hydroxy-6,6,14-trimethyl-12-oxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),8,11(15),13-pentaene-16,17-dione 310.34 5318349 BXGC0008186 Methuyl tanshinonate C20H18O5 YFDKIHAZVQFLRC-UHFFFAOYSA-N COC(=O)C1(C)CCCC2=C1C=CC1=C2C(=O)C(=O)C2=C1OC=C2C InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3 methyl 6,14-dimethyl-16,17-dioxo-12-oxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),8,11(15),13-pentaene-6-carboxylate 338.35 624381 BXGC0008187 Mulberrofuran Q C34H24O10 MSVXRBNAPJJEDX-UHFFFAOYSA-N CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(=CC(O)=C1C3C2=O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1 InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,?.02,12.0?,11.01?,21]docosa-6,8,10,16(21),17,19-hexaen-13-one 592.55 5319933 BXGC0008188 Albigenic acid C30H48O4 NOHMTCLUYAVQEY-YLOHOTJZSA-N CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)=C2C1)C(O)=O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20?,21?,22-,23+,27-,28+,29+,30+/m0/s1 (4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylic acid 472.7 131752020 BXGC0008189 Glyyunnansapogenin B C30H48O5 ZXWLSOQCDSAYHO-DKLPYYDQSA-N [H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/m0/s1 (2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 488.7 131752021 BXGC0008190 Furanofukinin C16H24O2 JRLLKNNCOWNIBL-UHFFFAOYSA-N COC1C2=C(CC3CCCC(C)C13C)OC=C2C InChI=1S/C16H24O2/c1-10-9-18-13-8-12-7-5-6-11(2)16(12,3)15(17-4)14(10)13/h9,11-12,15H,5-8H2,1-4H3 4-methoxy-3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan 248.36 78385403 BXGC0008191 Artabsin C15H20O3 BXBCLQRTBGRRDB-UHFFFAOYSA-N CC1C2CCC(C)(O)C3=CCC(C)=C3C2OC1=O InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3 6-hydroxy-3,6,9-trimethyl-2H,3H,3aH,4H,5H,6H,8H,9bH-azuleno[4,5-b]furan-2-one 248.32 5089295 BXGC0008192 Isointermedeol C15H26O DPQYOKVMVCQHMY-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCCC(C)(O)C2C1 InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3 1,4a-dimethyl-7-(prop-1-en-2-yl)-decahydronaphthalen-1-ol 222.37 527217 BXGC0008193 Matricin C17H22O5 SYTRJRUSWMMZLV-UHFFFAOYSA-N CC1C2C(OC1=O)C1C(C=CC1(C)O)=C(C)CC2OC(C)=O InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3 9-hydroxy-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,9H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate 306.36 3483298 BXGC0008194 beta-Bulnesene C15H24 XUTBNOJXXIWRCB-UHFFFAOYSA-N CC1CCC2=C(C)CCC(CC12)=C(C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12,15H,5-9H2,1-4H3 3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,7-octahydroazulene 204.35 12302131 BXGC0008195 Globulol C15H26O AYXPYQRXGNDJFU-UHFFFAOYSA-N CC1CCC2C1C1C(CCC2(C)O)C1(C)C InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3 1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-5-ol 222.37 101716 BXGC0008196 T-Muurolol C15H26O LHYHMMRYTDARSZ-AJNGGQMLSA-N [H][C@@]12C=C(C)CC[C@]1([H])[C@@](C)(O)CC[C@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1 (1S,4S,4aR,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol 222.37 3084331 CHEMBL2228956 BXGC0008197 Cedrelanol C15H26O LHYHMMRYTDARSZ-XQLPTFJDSA-N [H][C@@]12C=C(C)CC[C@@]1([H])[C@@](C)(O)CC[C@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1 (1S,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol 222.37 160799 CHEMBL2228955 BXGC0008198 7-Isopropyl-1,4-dimethylazulene C15H18 FWKQNCXZGNBPFD-UHFFFAOYSA-N CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1 InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 1,4-dimethyl-7-(propan-2-yl)azulene 198.3 3515 CHEMBL1408759 BXGC0008199 Sinalbin B C12H12N2OS2 JCYHQSOLTRRNNC-UHFFFAOYSA-N CON1C2=C(CN=C(SC)S2)C2=CC=CC=C12 InChI=1S/C12H12N2OS2/c1-15-14-10-6-4-3-5-8(10)9-7-13-12(16-2)17-11(9)14/h3-6H,7H2,1-2H3 9-methoxy-2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole 264.37 10515775 BXGC0008200 Sinalbin A C12H12N2O2S2 IVCVQRJWYKCARE-UHFFFAOYSA-N CON1C2=C(CN=C(S2)S(C)=O)C2=CC=CC=C12 InChI=1S/C12H12N2O2S2/c1-16-14-10-6-4-3-5-8(10)9-7-13-12(18(2)15)17-11(9)14/h3-6H,7H2,1-2H3 2-methanesulfinyl-9-methoxy-4H,9H-[1,3]thiazino[6,5-b]indole 280.37 10660412 BXGC0008201 Euscaphic acid C30H48O5 OXVUXGFZHDKYLS-QUFHAEKXSA-N [H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@@H](O)C2(C)C InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 488.7 471426 CHEMBL239075 BXGC0008202 (2xi,20beta)-2,20-Dihydroxy-3-oxo-12-ursen-28-oic acid C30H46O5 UYHSBQDAYWOYNS-LDQQKAIHSA-N [H][C@@]12[C@@H](C)[C@@](C)(O)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC(O)C(=O)C(C)(C)C3CC[C@@]12C)C(O)=O InChI=1S/C30H46O5/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22,24(33)34)15-13-29(17,7)35/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22+,26+,27-,28-,29+,30-/m1/s1 (1R,2S,4aR,6aS,6bR,12aR,14bS)-2,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 486.68 131752022 BXGC0008203 Rubitic acid C30H48O4 DZLAZTJTKXGAGR-SACTXEEHSA-N [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3C[C@@H](O)[C@@]12C)C(O)=O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,22+,23-,24+,27-,28-,29+,30+/m1/s1 (1S,2R,4aS,6aR,6bR,7R,10S,12aS,14bS)-7,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 472.7 131752023 BXGC0008204 Rubinic acid C30H46O4 MFYBXHRQBFYAQZ-MNPGUHGCSA-N [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CCC(=O)C(C)(C)C3C[C@@H](O)[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(24(30)18(17)2)8-9-20-27(5)12-11-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,23-,24+,27-,28-,29+,30+/m1/s1 (1S,2R,4aS,6aR,6bR,7R,12aR,14bS)-7-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 470.68 131752024 BXGC0008205 Asiaticoside C48H78O19 WYQVAPGDARQUBT-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropi 959.12 108062 BXGC0008206 Epi-alpha-amyrin C30H50O FSLPMRQHCOLESF-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol 426.72 225688 BXGC0008207 alpha-Amyrin acetate C32H52O2 UDXDFWBZZQHDRO-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate 468.75 293754 BXGC0008208 alpha-Amyrone C30H48O DIFWJJFSELKWGA-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one 424.7 612828 BXGC0008209 alpha-Amyrin palmitate C46H80O2 BHPGRVQWTLDDQX-YJUDZGFYSA-N [H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C3CC[C@@]12C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37?,38?,39+,41+,43-,44+,45-,46-/m1/s1 (3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate 665.13 131752026 BXGC0008210 Isorosmanol C20H26O5 UXVPWKDITRJELA-UHFFFAOYSA-N CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(O)C2OC3=O InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3 3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.01,1?.02,?]hexadeca-2(7),3,5-trien-15-one 346.42 11996616 BXGC0008211 2beta,9xi-Dihydroxy-8-oxo-1(10),4,11(13)-germacratrien-12,6alpha-olide C15H18O5 BPDUDXQLWXZOHB-SFECMWDFSA-N C\C1=C\C2OC(=O)C(=C)C2C(O)C(=O)\C(C)=C/C(O)C1 InChI=1S/C15H18O5/c1-7-4-10(16)6-8(2)13(17)14(18)12-9(3)15(19)20-11(12)5-7/h5-6,10-12,14,16,18H,3-4H2,1-2H3/b7-5-,8-6- 4,8-dihydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2,5-dione 278.3 131752027 BXGC0008212 Hydroxypelenolide C15H24O3 LAOQYXNUSDEVJK-UITAMQMPSA-N CC1C2CC\C(C)=C/CC(O)C(C)CC2OC1=O InChI=1S/C15H24O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10-14,16H,4,6-8H2,1-3H3/b9-5- 9-hydroxy-3,6,10-trimethyl-2H,3H,3aH,4H,5H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-2-one 252.35 131752028 BXGC0008213 Ketopelenolide a C15H22O3 KLZWSNKEPLKAOS-UITAMQMPSA-N CC1C2CC\C(C)=C/CC(=O)C(C)CC2OC1=O InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,10-12,14H,4,6-8H2,1-3H3/b9-5- 3,6,10-trimethyl-2H,3H,3aH,4H,5H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-2,9-dione 250.33 12304831 BXGC0008214 Blumealactone A C20H28O6 ZMXFZZOCUKHAFO-UXBLZVDNSA-N C\C=C(/C)C(=O)OC1C2OC2(C)CCCC(C)C(O)C2OC(=O)C(=C)C12 InChI=1S/C20H28O6/c1-6-10(2)18(22)25-16-13-12(4)19(23)24-15(13)14(21)11(3)8-7-9-20(5)17(16)26-20/h6,11,13-17,21H,4,7-9H2,1-3,5H3/b10-6+ 10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,?]tetradecan-2-yl (2E)-2-methylbut-2-enoate 364.43 14021255 BXGC0008215 Blumealactone B C20H28O6 UMHQHFHQQZZQGN-UHFFFAOYSA-N CC1CCCC2(C)OC2C(OC(=O)C=C(C)C)C2C(OC(=O)C2=C)C1O InChI=1S/C20H28O6/c1-10(2)9-13(21)24-17-14-12(4)19(23)25-16(14)15(22)11(3)7-6-8-20(5)18(17)26-20/h9,11,14-18,22H,4,6-8H2,1-3,5H3 10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,?]tetradecan-2-yl 3-methylbut-2-enoate 364.43 14021258 BXGC0008216 Zerumbone C15H22O GIHNTRQPEMKFKO-RTTFEGKLSA-N C\C1=C\CC(C)(C)\C=C\C(=O)\C(C)=C/CC1 InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7- (2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one 218.33 5372142 BXGC0008217 (+)-Myrtenyl formate C11H16O2 QHPJGDWWLWJMPM-UHFFFAOYSA-N CC1(C)C2CC1C(COC=O)=CC2 InChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3 {6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl formate 180.24 6429195 BXGC0008218 6beta-Hydroxyasiatic acid C30H48O6 PRAUVHZJPXOEIF-VGKQSNDQSA-N [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 504.7 6710742 BXGC0008219 11-Keto-beta-boswellic acid C30H46O4 YIMHGPSYDOGBPI-YZCVQEKWSA-N [H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)[C@](C)(C(O)=O)[C@]3([H])CC[C@@]12C InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1 (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid 470.68 9847548 50241261 CHEMBL437964 BXGC0008220 3alpha-Acetoxy-11-keto-beta-boswellic acid C32H48O5 HMMGKOVEOFBCAU-MFIYSICPSA-N C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)(C5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25+,26?,28-,29+,30-,31-,32-/m1/s1 (3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid 512.72 45359902 CHEMBL4303252 BXGC0008221 3alpha-Acetomethoxy-11alpha-oxo-12-ursen-24-oic acid C33H50O5 LFLJTCVAAOWHTD-BHPNAFPPSA-N [H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)C2[C@@]3(C)CC[C@@H](OC(C)=O)[C@@](C)(C3CC[C@@]12C)C(=O)OC InChI=1S/C33H50O5/c1-19-10-13-29(4)16-17-31(6)22(26(29)20(19)2)18-23(35)27-30(5)14-12-25(38-21(3)34)33(8,28(36)37-9)24(30)11-15-32(27,31)7/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24?,25-,26+,27?,29-,30+,31-,32-,33-/m1/s1 methyl (3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate 526.75 131752030 BXGC0008222 Ursololactone C32H50O4 NJLCBLDWBHWOFU-KEEAFDKNSA-N [H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@@]32C)OC1=O InChI=1S/C32H50O4/c1-19-9-15-31-18-17-30(8)29(7)14-10-22-27(4,5)24(35-21(3)33)12-13-28(22,6)23(29)11-16-32(30,36-26(31)34)25(31)20(19)2/h19-20,22-25H,9-18H2,1-8H3/t19-,20+,22?,23?,24+,25-,28+,29-,30+,31+,32+/m1/s1 (1S,4S,5R,10S,13R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,1?.0?,1?.0?,1?.0?,13]tetracosan-10-yl acetate 498.74 131752031 BXGC0008223 Ursolic acid lactone C30H48O3 JGZVNQDYYGVIBP-DCIJUUGPSA-N [H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]32C)OC1=O InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20?,21?,22+,23-,26+,27-,28+,29+,30+/m1/s1 (1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,1?.0?,1?.0?,1?.0?,13]tetracosan-23-one 456.7 131752032 BXGC0008224 Strigol C19H22O6 VOFXXOPWCBSPAA-XYOKQWHBSA-N CC1=CC(O\C=C2/C3CC4=C(C3OC2=O)C(C)(C)CCC4O)OC1=O InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+ 5-{[(3E)-5-hydroxy-8,8-dimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,8bH-indeno[1,2-b]furan-3-ylidene]methoxy}-3-methyl-2,5-dihydrofuran-2-one 346.37 6391814 BXGC0008225 alpha-Bergamotene C15H24 YMBFCQPIMVLNIU-GRKKQISMSA-N CC(C)=CCCC1(C)[C@H]2C[C@@H]1C(C)=CC2 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m1/s1 (1R,5R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene 204.35 91753502 BXGC0008226 Faurinone C15H26O SSCVGFQOFLDIGI-UHFFFAOYSA-N CC(C)C1CCC2(C)CCCC2C1C(C)=O InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-13(15)14(12)11(3)16/h10,12-14H,5-9H2,1-4H3 1-[7a-methyl-5-(propan-2-yl)-octahydro-1H-inden-4-yl]ethan-1-one 222.37 131752034 BXGC0008227 Cyperolone C15H24O2 YALFFHSIVPCNLF-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCC(O)C2(C1)C(C)=O InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3 1-[3-hydroxy-7a-methyl-5-(prop-1-en-2-yl)-octahydro-1H-inden-3a-yl]ethan-1-one 236.35 12308852 BXGC0008228 7-Isopropyl-5-methylbicyclo[2.2.2]oct-5-en-2-one C12H18O JGWYWWRNBCMLOE-UHFFFAOYSA-N CC(C)C1CC2CC(=O)C1C=C2C InChI=1S/C12H18O/c1-7(2)10-5-9-6-12(13)11(10)4-8(9)3/h4,7,9-11H,5-6H2,1-3H3 5-methyl-7-(propan-2-yl)bicyclo[2.2.2]oct-5-en-2-one 178.27 57446842 BXGC0008229 5,7alpha-Dihydro-1,4,4,7a-tetramethyl-4H-indene C13H18 XOFDOXJFXCEFDE-UHFFFAOYSA-N CC1=CC=C2C1(C)C=CCC2(C)C InChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3 3,3a,7,7-tetramethyl-6,7-dihydro-3aH-indene 174.28 528761 BXGC0008230 2,4,5,7alpha-Tetrahydro-1,4,4,7a-tetramethyl-1H-inden-2-ol C13H20O MHUYBIUXLMLCJM-UHFFFAOYSA-N CC1C(O)C=C2C1(C)C=CCC2(C)C InChI=1S/C13H20O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-10,14H,6H2,1-4H3 1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-ol 192.3 66963592 BXGC0008231 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one C13H18O KTDAEZJBJUWAPC-UHFFFAOYSA-N CC1C(=O)C=C2C1(C)C=CCC2(C)C InChI=1S/C13H18O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-9H,6H2,1-4H3 1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-one 190.28 85517881 BXGC0008232 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol C13H20O2 SKBCVUCDJRKPAH-RTXFEEFZSA-N C[C@]1(O)[C@H](O)C=C2[C@@]1(C)C=CCC2(C)C InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3/t10-,12-,13+/m1/s1 (1R,2R,7aR)-1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-indene-1,2-diol 208.3 131752035 BXGC0008233 Tanavulgarol C15H24O2 TZZOUTYFTVJIFX-UHFFFAOYSA-N CC1C2CC(CC1O)C2(C)CC(=O)C=C(C)C InChI=1S/C15H24O2/c1-9(2)5-12(16)8-15(4)11-6-13(15)10(3)14(17)7-11/h5,10-11,13-14,17H,6-8H2,1-4H3 1-{3-hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-6-yl}-4-methylpent-3-en-2-one 236.35 131752036 BXGC0008234 Costunolide C15H20O2 HRYLQFBHBWLLLL-GYIATTAWSA-N C\C1=C\CC\C(C)=C/C2OC(=O)C(=C)C2CC1 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9- 6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one 232.32 5367559 BXGC0008235 Millefin C19H26O6 OHMAVTDVTQMMMR-BBYAVRKXSA-N CC1C2C(OC1=O)\C=C(C)\C(C\C=C(C)\CC2OC(C)=O)OC(C)=O InChI=1S/C19H26O6/c1-10-6-7-15(23-13(4)20)11(2)9-17-18(12(3)19(22)25-17)16(8-10)24-14(5)21/h6,9,12,15-18H,7-8H2,1-5H3/b10-6+,11-9+ 4-(acetyloxy)-3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-9-yl acetate 350.41 5319830 BXGC0008236 Eucannabinolide C22H28O8 XYPJAWWDSQFSQA-VISQRNLASA-N CC(=O)OC1C\C=C(C)\CC(OC(=O)C(\CO)=C\CO)C2C(OC(=O)C2=C)\C=C1/C InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10+,16-7+ 9-(acetyloxy)-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate 420.45 54600668 BXGC0008237 3-Epinobilin C20H26O5 QFINJHBXXJQKPB-QLDBJWRKSA-N C\C=C(\C)C(=O)OC1C\C(C)=C\CC(O)\C(C)=C\C2OC(=O)C(=C)C12 InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+ 9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate 346.42 131752037 BXGC0008238 3-Dehydronobilin C20H24O5 FKDIIXZIKCNXAT-QLDBJWRKSA-N C\C=C(\C)C(=O)OC1C\C(C)=C\CC(=O)\C(C)=C\C2OC(=O)C(=C)C12 InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10+ 6,10-dimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate 344.4 131752038 BXGC0008239 Heliangin C20H26O6 DZTWAOVNNLDWNH-QZTBCQRESA-N C\C=C(/C)C(=O)OC1CC2(C)OC2CC(O)\C(C)=C/C2OC(=O)C(=C)C12 InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7- (9Z)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0?,?]tetradec-9-en-2-yl (2E)-2-methylbut-2-enoate 362.42 5838160 BXGC0008240 Tulipinolide C17H22O4 UPNVKIZABMRHNR-BBYAVRKXSA-N CC(=O)OC1C\C(C)=C\CC\C(C)=C\C2OC(=O)C(=C)C12 InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+ 6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl acetate 290.35 5322173 BXGC0008241 Acetylbalchanolide C17H24O4 MNQOAYZWZSDAKZ-BBYAVRKXSA-N CC1C2C(OC1=O)\C=C(C)\CC\C=C(C)\CC2OC(C)=O InChI=1S/C17H24O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,12,14-16H,5,7-8H2,1-4H3/b10-6+,11-9+ 3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl acetate 292.37 131752039 BXGC0008242 15-Hydroxyleptocarpin C20H26O7 WRYLLOROOPMFIC-ZIIBAIFASA-N C\C=C(\C)C(=O)OC1CC2(C)OC2CC(O)\C(CO)=C/C2OC(=O)C(=C)C12 InChI=1S/C20H26O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-6,13-17,21-22H,3,7-9H2,1-2,4H3/b10-5-,12-6- (9Z)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0?,?]tetradec-9-en-2-yl (2Z)-2-methylbut-2-enoate 378.42 131752040 BXGC0008243 Argophyllin B C20H28O7 FWOAAAUYUVVHOD-FYYQHIOXSA-N C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)[C@H](CO)C[C@H]2OC(=O)C(=C)[C@H]12 InChI=1S/C20H28O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5,12-17,21-22H,3,6-9H2,1-2,4H3/b10-5-/t12-,13-,14+,15+,16+,17-,20-/m0/s1 (1S,2R,4R,6R,8S,9S,11R)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0?,?]tetradecan-2-yl (2Z)-2-methylbut-2-enoate 380.43 BXGC0008244 Crispolide C15H20O5 JXXWNBNYEWOORY-BASWEGAOSA-N CC12CC[C@@H](OO)C(C1)=CC[C@@H]1[C@H](OC(=O)C1=C)[C@@H]2O InChI=1S/C15H20O5/c1-8-10-4-3-9-7-15(2,6-5-11(9)20-18)13(16)12(10)19-14(8)17/h3,10-13,16,18H,1,4-7H2,2H3/b9-3+/t10-,11+,12-,13-,15?/m0/s1 (2S,3S,7S,11R)-11-hydroperoxy-2-hydroxy-1-methyl-6-methylidene-4-oxatricyclo[8.3.1.0^{3,7}]tetradec-9-en-5-one 280.32 BXGC0008245 Yucalexin B'11 C19H26O3 BSGGRZQAABTTBE-UHFFFAOYSA-N CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)C(O)C1=O InChI=1S/C19H26O3/c1-16(2)11-5-6-19-8-7-17(3,10-19)13(20)9-12(19)18(11,4)15(22)14(16)21/h7-8,11-12,15,22H,5-6,9-10H2,1-4H3 7-hydroxy-5,5,8,12-tetramethyltetracyclo[10.2.1.01,?.0?,?]pentadec-13-ene-6,11-dione 302.41 14191190 BXGC0008246 ent-6,16-Kauradien-19-oic acid C20H28O2 CZTZKVUEUYRGFD-UHFFFAOYSA-N CC12CCCC(C)(C1C=CC13CC(CCC21)C(=C)C3)C(O)=O InChI=1S/C20H28O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h7,10,14-16H,1,4-6,8-9,11-12H2,2-3H3,(H,21,22) 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadec-2-ene-5-carboxylic acid 300.44 14635430 BXGC0008247 Ineketone C20H30O3 BWRPYSJNBVBIRP-FLFBIERCSA-N CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1 (4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one 318.46 188456 BXGC0008248 ent-7alpha,12beta-Dihydroxy-16-kauren-19,6beta-olide C20H28O4 OSYJLXUUZYSFTC-UHFFFAOYSA-N CC12CCCC3(C)C1C(OC2=O)C(O)C12CC(C(O)CC31)C(=C)C2 InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3 4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.1?,?.02,?.013,1?]octadecan-12-one 332.43 5088389 BXGC0008249 6alpha,7alpha,12alpha-Trihydroxykaurenoic acid C20H30O5 GDUDOACZUAVXMK-UHFFFAOYSA-N CC12CCCC(C)(C1C(O)C(O)C13CC(C(O)CC21)C(=C)C3)C(O)=O InChI=1S/C20H30O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(22)16(20)23/h11-16,21-23H,1,4-9H2,2-3H3,(H,24,25) 2,3,12-trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 350.45 131752042 BXGC0008250 Siderone C20H30O2 CTULHRFLFQFJDU-UHFFFAOYSA-N CC1=CC23CC1CCC2C1(C)CCCC(C)(CO)C1CC3=O InChI=1S/C20H30O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h10,14-16,21H,4-9,11-12H2,1-3H3 5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,1?.0?,?]hexadec-14-en-2-one 302.45 14681633 BXGC0008251 Ucriol C20H32O3 BDWKHKXSYDEDRO-UHFFFAOYSA-N CC12OC1C13CC2CCC1C1(C)CCCC(C)(CO)C1CC3O InChI=1S/C20H32O3/c1-17(11-21)7-4-8-18(2)13-6-5-12-10-20(13,15(22)9-14(17)18)16-19(12,3)23-16/h12-16,21-22H,4-11H2,1-3H3 5-(hydroxymethyl)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,1?.0?,?.01?,1?]heptadecan-2-ol 320.47 12315549 BXGC0008252 Steviol C20H30O3 QFVOYBUQQBFCRH-UHFFFAOYSA-N CC12CCCC(C)(C1CCC13CC(=C)C(O)(C1)CCC23)C(O)=O InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22) 13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 318.45 313280 BXGC0008253 Yucalexin B14 C20H30O2 JPKPHLVETUEKFT-UHFFFAOYSA-N CC12CC3(CCC4C(C)(C)C(O)CCC4(C)C3CC1=O)C=C2 InChI=1S/C20H30O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-15,21H,5-8,11-12H2,1-4H3 6-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,1?.0?,?]hexadec-14-en-12-one 302.45 14191186 BXGC0008254 Yucalexin B16 C20H28O2 ZUZSPZMYVHKHKO-UHFFFAOYSA-N CC12CC3(CCC4C(C)(C)C(=O)CCC4(C)C3CC1=O)C=C2 InChI=1S/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3 5,5,9,13-tetramethyltetracyclo[11.2.1.01,1?.0?,?]hexadec-14-ene-6,12-dione 300.44 14191181 BXGC0008255 Yucalexin B7 C20H28O2 RZYJVISOEJBOKP-UHFFFAOYSA-N CC12CC3(CCC4C(C)(C)CC(=O)CC4(C)C3CC1=O)C=C2 InChI=1S/C20H28O2/c1-17(2)10-13(21)11-19(4)14(17)5-6-20-8-7-18(3,12-20)16(22)9-15(19)20/h7-8,14-15H,5-6,9-12H2,1-4H3 5,5,9,13-tetramethyltetracyclo[11.2.1.01,1?.0?,?]hexadec-14-ene-7,12-dione 300.44 14191183 BXGC0008256 Yucalexin B20 C20H30O3 RFHATUKAQMWSEN-UHFFFAOYSA-N CC12CC3(CCC4C(C)(C)C(O)C(=O)CC4(C)C3CC1O)C=C2 InChI=1S/C20H30O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-16,22-23H,5-6,9-11H2,1-4H3 6,12-dihydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,1?.0?,?]hexadec-14-en-7-one 318.45 14191192 BXGC0008257 Yucalexin B22 C20H30O3 ISQMANNAFDGSCG-UHFFFAOYSA-N CC12CC3(CCC4C(C)(C)C(O)C(O)CC4(C)C3CC1=O)C=C2 InChI=1S/C20H30O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,12-14,16,21,23H,5-6,9-11H2,1-4H3 6,7-dihydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,1?.0?,?]hexadec-14-en-12-one 318.45 14191188 BXGC0008258 Matsutakic acid A C10H16O4 VSKXYKGCLVJSEW-UHFFFAOYSA-N CCCCCC#CC(O)C(O)C(O)=O InChI=1S/C10H16O4/c1-2-3-4-5-6-7-8(11)9(12)10(13)14/h8-9,11-12H,2-5H2,1H3,(H,13,14) 2,3-dihydroxydec-4-ynoic acid 200.23 10584182 BXGC0008259 beta-Santalol C15H24O OJYKYCDSGQGTRJ-GQYWAMEOSA-N C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1 (2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol 220.35 6857681 CHEMBL3586094 BXGC0008260 Norbicycloekasantalal C11H16O DQFZAJLLIXCPGQ-UHFFFAOYSA-N CC1(CC=O)C2CCC(C2)C1=C InChI=1S/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3 2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde 164.24 85320720 BXGC0008261 Verimol H C20H24O4 TWEGIGPRPZZEHS-UHFFFAOYSA-N COC1=CC=C(C=C1)C1OC(C)C(OC1C)C1=CC=C(OC)C=C1 InChI=1S/C20H24O4/c1-13-19(15-5-9-17(21-3)10-6-15)24-14(2)20(23-13)16-7-11-18(22-4)12-8-16/h5-14,19-20H,1-4H3 2,5-bis(4-methoxyphenyl)-3,6-dimethyl-1,4-dioxane 328.4 85266197 BXGC0008262 ent-17-Hydroxy-16b-kauran-19-al C20H32O2 ACXLVKYMISNUFD-UHFFFAOYSA-N CC1(CCCC2(C)C3CCC4CC3(CC4CO)CCC12)C=O InChI=1S/C20H32O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h13-17,21H,3-12H2,1-2H3 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carbaldehyde 304.47 3481851 BXGC0008263 ent-17-Acetoxy-16b-kauran-19-al C22H34O3 AXCCTUATUTWPBD-UHFFFAOYSA-N CC(=O)OCC1CC23CC1CCC2C1(C)CCCC(C)(C=O)C1CC3 InChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3 {5-formyl-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecan-14-yl}methyl acetate 346.5 536366 BXGC0008264 ent-16a-Kauranol C20H34O FZSRMADKTOBCNT-UHFFFAOYSA-N CC1(O)CC23CC1CCC2C1(C)CCCC(C)(C)C1CC3 InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3 5,5,9,14-tetramethyltetracyclo[11.2.1.01,1?.0?,?]hexadecan-14-ol 290.48 623309 BXGC0008265 ent-17-Hydroxy-15-kauren-19-oic acid C20H30O3 XEQHVCXFKPCQNM-UHFFFAOYSA-N CC12CCCC(C)(C1CCC13CC(CCC21)C(CO)=C3)C(O)=O InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23) 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadec-14-ene-5-carboxylic acid 318.45 13890715 BXGC0008266 ent-16-Kauren-19-ol C20H32O TUJQVRFWMWRMIO-UHFFFAOYSA-N CC1(CO)CCCC2(C)C3CCC4CC3(CC4=C)CCC12 InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3 {5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecan-5-yl}methanol 288.47 529650 BXGC0008267 ent-16-Kauren-19-al C20H30O JCAVDWHQNFTFBW-UHFFFAOYSA-N CC1(CCCC2(C)C3CCC4CC3(CC4=C)CCC12)C=O InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carbaldehyde 286.45 529648 BXGC0008268 Kaurenoic acid methyl ester C21H32O2 DWTRNJFPDXIFSY-UHFFFAOYSA-N COC(=O)C1(C)CCCC2(C)C3CCC4CC3(CC4=C)CCC12 InChI=1S/C21H32O2/c1-14-12-21-11-8-16-19(2,17(21)7-6-15(14)13-21)9-5-10-20(16,3)18(22)23-4/h15-17H,1,5-13H2,2-4H3 methyl 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylate 316.48 529649 BXGC0008269 Tricyclohumuladiol C15H26O2 USFOCJBPTUMHRF-UHFFFAOYSA-N CC12CC1C1C(CC1(C)C)C(C)(O)CCC2O InChI=1S/C15H26O2/c1-13(2)7-10-12(13)9-8-14(9,3)11(16)5-6-15(10,4)17/h9-12,16-17H,5-8H2,1-4H3 4,8,11,11-tetramethyltricyclo[7.2.0.02,?]undecane-5,8-diol 238.37 73200635 BXGC0008270 beta-Neoclovene C15H24 BUDWHMNUSAOQBI-UHFFFAOYSA-N CC1(C)CC23CCC1C2(C)CCCC3=C InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h12H,1,5-10H2,2-4H3 6,8,8-trimethyl-2-methylidenetricyclo[5.2.2.01,?]undecane 204.35 595094 BXGC0008271 alpha-Caryophyllene alcohol C15H26O MJYUBUQHKCAJQR-YABAYLBRSA-N [H][C@]12CC(C)(C)C[C@@]1([H])[C@]1(C)CCC[C@@]2(C)C1O InChI=1S/C15H26O/c1-13(2)8-10-11(9-13)15(4)7-5-6-14(10,3)12(15)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12?,14+,15- (1R,2S,6R,7S)-1,4,4,7-tetramethyltricyclo[5.3.1.02,?]undecan-11-ol 222.37 14038123 BXGC0008272 Vulgarone A C15H22O KKQDNHZABGRCAS-UHFFFAOYSA-N CC1=CC2C3C(=O)C1C3(C)CCCC2(C)C InChI=1S/C15H22O/c1-9-8-10-12-13(16)11(9)15(12,4)7-5-6-14(10,2)3/h8,10-12H,5-7H2,1-4H3 2,6,6,9-tetramethyltricyclo[5.4.0.02,1?]undec-8-en-11-one 218.33 73809947 BXGC0008273 Bilobalide A C15H18O8 MOLPUWBMSBJXER-NRSGSQFTSA-N [H][C@]12C[C@@](O)(C(C)(C)C)[C@]34[C@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15+/m0/s1 (1S,4R,7S,8S,9R,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.0?,?]tetradecane-2,6,13-trione 326.3 11875005 BXGC0008274 delta-Patchoulene C15H24 CGKPYZICXYDFLF-UHFFFAOYSA-N CC1CC=C2C1CC1CCC2(C)C1(C)C InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h6,10-12H,5,7-9H2,1-4H3 1,5,11,11-tetramethyltricyclo[6.2.1.02,?]undec-2-ene 204.35 131752045 BXGC0008275 Lettucenin A C15H12O3 PATCUDSVUMFCMB-UHFFFAOYSA-N CC1=C2CCC(=C)C2=C2OC(=O)C(C=O)=C2C=C1 InChI=1S/C15H12O3/c1-8-3-6-11-12(7-16)15(17)18-14(11)13-9(2)4-5-10(8)13/h3,6-7H,2,4-5H2,1H3 6-methyl-9-methylidene-2-oxo-2H,7H,8H,9H-azuleno[4,5-b]furan-3-carbaldehyde 240.25 178999 BXGC0008276 Yuccaol B C29H20O8 YOJXOIWMUVWNAB-DAFODLJHSA-N OC1=CC=C(\C=C\C2=CC(O)=CC3=C2C2(C(OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C=C2)C(=O)O3)C=C1 InChI=1S/C29H20O8/c30-18-7-2-15(3-8-18)1-4-17-11-20(32)13-23-25(17)29(28(35)37-23)26-22(34)12-21(33)14-24(26)36-27(29)16-5-9-19(31)10-6-16/h1-14,27,30-34H/b4-1+ 4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-one 496.46 131752044 BXGC0008277 Yuccaol C C30H22O10 UMQRRGZFEXVPFD-NSCUHMNNSA-N COC1=C(O)C=C(\C=C\C2=CC(O)=CC3=C2C2(C(OC4=C2C(O)=CC(O)=C4)C2=CC=C(O)C=C2)C(=O)O3)C=C1O InChI=1S/C30H22O10/c1-38-27-21(35)8-14(9-22(27)36)2-3-16-10-18(32)12-23-25(16)30(29(37)40-23)26-20(34)11-19(33)13-24(26)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+ 4-[(E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2H,2'H-3,3'-spirobi[[1]benzofuran]-2-one 542.49 131752046 BXGC0008278 (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one C21H34O2 QQWDVOVXGKHITR-MORWAMEYSA-N CCCCC\C=C\C\C=C\CCCCC\C=C\C(=O)\C=C\CO InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3/b7-6+,10-9+,18-16+,19-17+ (2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one 318.49 21964638 BXGC0008279 1-Hydroxy-2,12,15-heneicosatrien-4-one C21H36O2 HYSAQRFMZWHDTN-ZLMPDQHQSA-N CCCCC\C=C\C\C=C\CCCCCCCC(=O)\C=C\CO InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,17,19,22H,2-5,8,11-16,18,20H2,1H3/b7-6+,10-9+,19-17+ (2E,12E,15E)-1-hydroxyhenicosa-2,12,15-trien-4-one 320.51 21964639 BXGC0008280 alpha-Amyrin tetratriacontanoate C64H116O2 JQGZKTFAYYVRDZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC32C)C1(C)C InChI=1S/C64H116O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-58(65)66-57-46-48-62(7)55(60(57,4)5)45-49-64(9)56(62)43-42-54-59-53(3)52(2)44-47-61(59,6)50-51-63(54,64)8/h42,52-53,55-57,59H,10-41,43-51 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl tetratriacontanoate 917.6 78172989 BXGC0008281 alpha-Amyrin cerotate C56H100O2 FCEBVFZAUVYHIN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC32C)C1(C)C InChI=1S/C56H100O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-50(57)58-49-38-40-54(7)47(52(49,4)5)37-41-56(9)48(54)35-34-46-51-45(3)44(2)36-39-53(51,6)42-43-55(46,56)8/h34,44-45,47-49,51H,10-33,35-43H2,1-9H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexacosanoate 805.39 14486527 BXGC0008282 (2xi,3xi)-2,3-Dihydroxy-12,18-ursadien-28-oic acid diacetate C34H50O6 NKUPBVVFDCQLGE-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O InChI=1S/C34H50O6/c1-19-12-15-34(29(37)38)17-16-32(8)23(27(34)20(19)2)10-11-26-31(7)18-24(39-21(3)35)28(40-22(4)36)30(5,6)25(31)13-14-33(26,32)9/h10,19,24-26,28H,11-18H2,1-9H3,(H,37,38) 10,11-bis(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid 554.76 131752047 BXGC0008283 Matsutakeside I C30H36O14 JKLGFSBPEZTFTQ-UHFFFAOYSA-N COC1=CC(CCCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1 InChI=1S/C30H36O14/c1-37-21-8-14(7-16-10-19(43-28(16)21)15-4-5-18-20(9-15)42-13-41-18)3-2-6-38-30-27(36)25(34)24(33)22(44-30)12-40-29-26(35)23(32)17(31)11-39-29/h4-5,7-10,17,22-27,29-36H,2-3,6,11-13H2,1H3 2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 620.6 353479 CHEMBL2005340 BXGC0008284 ent-7-Oxo-8(14),15-pimaradien-19-oic acid C20H28O3 TWQIAJPCUCIDQX-UHFFFAOYSA-N CC1(CCC2C(=C1)C(=O)CC1C2(C)CCCC1(C)C(O)=O)C=C InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14,16H,1,6-11H2,2-4H3,(H,22,23) 7-ethenyl-1,4a,7-trimethyl-9-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid 316.43 20744631 BXGC0008285 Momilactone A C20H26O3 MPHXYQVSOFGNEN-UHFFFAOYSA-N CC12C3C(OC1=O)C=C1CC(C)(CCC1C3(C)CCC2=O)C=C InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3 5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,?.012,1?]hexadec-7-ene-11,13-dione 314.42 18336661 BXGC0008286 Momilactone B C20H26O4 SONPFFIKLYCKOY-UHFFFAOYSA-N CC12C3C(OC1=O)C=C1CC(C)(CCC1C31CCC2(O)OC1)C=C InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3 5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,?.02,?.012,1?]octadec-7-en-11-one 330.42 73018629 BXGC0008287 Momilactone C C20H28O3 VSXVHWPQGHHXGS-UHFFFAOYSA-N CC12CC(O)CC3(C)C1C(OC2=O)C=C1CC(C)(CCC31)C=C InChI=1S/C20H28O3/c1-5-18(2)7-6-14-12(9-18)8-15-16-19(14,3)10-13(21)11-20(16,4)17(22)23-15/h5,8,13-16,21H,1,6-7,9-11H2,2-4H3 5-ethenyl-14-hydroxy-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,?.012,1?]hexadec-7-en-11-one 316.43 53463366 BXGC0008288 ent-8(14),15-Pimaradiene C20H32 XDSYKASBVOZOAG-UHFFFAOYSA-N CC1(C)CCCC2(C)C3CCC(C)(C=C)C=C3CCC12 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3 7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene 272.47 519326 BXGC0008289 Yucalexin P17 C20H30O3 OKNGHMJLXXXEEZ-UHFFFAOYSA-N CC1(C)C(O)C(=O)CC2(C)C3CC(O)C(C)(C=C)C=C3CCC12 InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3 7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-3-one 318.45 14191204 BXGC0008290 Yucalexin P15 C20H26O4 WNHOOXVMGONUHL-XUMBOQAASA-N CC1(C)[C@H](O)C(=O)C[C@]2(C)[C@@H]1CC=C1[C@H](O)[C@@](C)(C=C)C(=O)C=C21 InChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16+,17-,19+,20+/m1/s1 (2S,4aR,7R,8S,10aS)-7-ethenyl-2,8-dihydroxy-1,1,4a,7-tetramethyl-1,2,3,4,4a,6,7,8,10,10a-decahydrophenanthrene-3,6-dione 330.42 131752048 BXGC0008291 Yucalexin P21 C20H32O2 BXDBZZUQTQKCEI-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C3CC(O)C(C)(C=C)C=C3CCC12 InChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3 7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,6-diol 304.47 14191208 BXGC0008292 Yucalexin P8 C20H26O4 OYQREFBZDOJEAT-UHFFFAOYSA-N CC1(C)C(O)C(=O)CC2(C)C1CCC13OC1C(C)(C=C)C(=O)C=C23 InChI=1S/C20H26O4/c1-6-18(4)14(22)9-13-19(5)10-11(21)15(23)17(2,3)12(19)7-8-20(13)16(18)24-20/h6,9,12,15-16,23H,1,7-8,10H2,2-5H3 13-ethenyl-6-hydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[8.5.0.01,1?.0?,?]pentadec-10-ene-7,12-dione 330.42 14191199 BXGC0008293 ent-16a-Hydro-6a,7a,17-trihydroxy-19-kauranoic acid C20H32O5 FQXFNQBHZJYODR-UHFFFAOYSA-N CC12CCCC(C)(C1C(O)C(O)C13CC(CO)C(C1)CCC23)C(O)=O InChI=1S/C20H32O5/c1-18-6-3-7-19(2,17(24)25)15(18)14(22)16(23)20-8-11(4-5-13(18)20)12(9-20)10-21/h11-16,21-23H,3-10H2,1-2H3,(H,24,25) 2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 352.47 131752049 BXGC0008294 Bryonolic acid C30H48O3 BHVJSLPLFOAMEV-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C1CCC1=C2CCC2(C)C3CC(C)(CCC3(C)CCC12C)C(O)=O InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33) 10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid 456.7 500182 BXGC0008295 Multiflorenol C30H50O ZDFUASMRJUVZJP-UHFFFAOYSA-N CC1(C)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC3(C)C2C1 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3 4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol 426.72 BXGC0008296 Isomultiflorenol C30H50O MCSMMGJCXCBSKD-UHFFFAOYSA-N CC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(O)C(C)(C)C1CC4 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3 4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-ol 426.72 3312783 BXGC0008297 Pregeijerene C12H18 ACTKFDMFHYIKRY-MBDGBGPPSA-N C\C1=C\CC\C(C)=C/C=C\CC1 InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10- (1Z,3Z,7Z)-1,7-dimethylcyclodeca-1,3,7-triene 162.27 21160126 BXGC0008298 (ent-16betaOH)-16,17-Dihydroxy-9(11)-kauren-19-oic acid C20H30O4 QSJIZGQGHYROGD-UHFFFAOYSA-N CC1(CCCC2(C)C1CCC13CC(CC=C21)C(O)(CO)C3)C(O)=O InChI=1S/C20H30O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h5,13-14,21,24H,3-4,6-12H2,1-2H3,(H,22,23) 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadec-10-ene-5-carboxylic acid 334.45 74029190 BXGC0008299 7,18-Dihydroxykaurenolide C20H28O4 RDUNXXWNAKBVER-UHFFFAOYSA-N CC12CCCC3(CO)C1C(OC3=O)C(O)C13CC(CCC21)C(=C)C3 InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-13(20)18(2)6-3-7-19(10-21)15(18)14(16(20)22)24-17(19)23/h12-16,21-22H,1,3-10H2,2H3 9-hydroxy-13-(hydroxymethyl)-1-methyl-6-methylidene-11-oxapentacyclo[8.6.1.1?,?.02,?.013,1?]octadecan-12-one 332.43 628758 BXGC0008300 ent-15-Oxo-16-kauren-19-oic acid C20H28O3 WQBNGXOJBVBQKP-UHFFFAOYSA-N CC12CCCC(C)(C1CCC13CC(CCC21)C(=C)C3=O)C(O)=O InChI=1S/C20H28O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23) 5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 316.43 3232 BXGC0008301 6beta,7beta-Dihydroxykaurenoic acid C20H30O4 MXCZWKLLVGCJTB-UHFFFAOYSA-N CC12CCCC(C)(C1C(O)C(O)C13CC(CCC21)C(=C)C3)C(O)=O InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24) 2,3-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 334.45 14635434 BXGC0008302 Romucosine C C20H21NO5 ILKYEDYPZACASH-UHFFFAOYSA-N COC(=O)N1CCC2=C3C1CC1=CC=C(O)C=C1C3=C(OC)C(OC)=C2 InChI=1S/C20H21NO5/c1-24-16-9-12-6-7-21(20(23)26-3)15-8-11-4-5-13(22)10-14(11)18(17(12)15)19(16)25-2/h4-5,9-10,15,22H,6-8H2,1-3H3 methyl 4-hydroxy-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(16),2,4,6,13(17),14-hexaene-10-carboxylate 355.38 85152868 BXGC0008303 Romucosine D C21H23NO5 GIUSYZFFMYWEAY-UHFFFAOYSA-N COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C=C(OC)C=C1 InChI=1S/C21H23NO5/c1-24-14-6-5-12-9-16-18-13(7-8-22(16)21(23)27-4)10-17(25-2)20(26-3)19(18)15(12)11-14/h5-6,10-11,16H,7-9H2,1-4H3 methyl 4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate 369.41 85102142 BXGC0008304 Furanogermenone C15H20O2 ZLESWHXADLWJPV-VQNWOSHQSA-N C[C@H]1CCC=C(C)CC2=C(CC1=O)C(C)=CO2 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5-/t11-/m0/s1 (6S)-3,6,10-trimethyl-4H,5H,6H,7H,8H,11H-cyclodeca[b]furan-5-one 232.32 6439596 BXGC0008305 Desacetyllaurenobiolide C15H20O3 FRDLPOYYWWRSPZ-ZVEIMFCASA-N C\C1=C\CC\C(C)=C/C(O)C2C(C1)OC(=O)C2=C InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7-,10-6- 4-hydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-2-one 248.32 131752050 BXGC0008306 Laurenobiolide C17H22O4 ORJVLIMAQARNOU-ACBQZUGDSA-N CC(=O)OC1\C=C(C)/CC\C=C(C)/CC2OC(=O)C(=C)C12 InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8-,11-7- 6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,7H,8H,11H,11aH-cyclodeca[b]furan-4-yl acetate 290.35 18615526 BXGC0008307 Glechomafuran C15H20O3 FNQFNSGVMLMZNV-UHFFFAOYSA-N CC1=COC2=C1CC1OC1(C)CCC1OC1(C)C2 InChI=1S/C15H20O3/c1-9-8-16-11-7-15(3)12(17-15)4-5-14(2)13(18-14)6-10(9)11/h8,12-13H,4-7H2,1-3H3 5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,?.0?,1?]pentadeca-1(12),14-diene 248.32 100215 CHEMBL1999338 BXGC0008308 Tavulin C15H20O4 YMNZWKHEJQGPIA-CDJQDVQCSA-N C\C1=C/C(O)C2C(OC(=O)C2=C)\C=C(C)\C(O)CC1 InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7+ 4,9-dihydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,7H,8H,9H,11aH-cyclodeca[b]furan-2-one 264.32 14466150 BXGC0008309 Sebiferic acid C30H48O2 STWHPCOPDBFRNW-UHFFFAOYSA-N CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C(C)(CCC(O)=O)C(CCC12C)C(C)=C InChI=1S/C30H48O2/c1-19(2)21-11-15-28(6)23(21)13-18-30(8)25(28)10-9-24-27(5,16-14-26(31)32)22(20(3)4)12-17-29(24,30)7/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32) 3-[1,2,6,11-tetramethyl-5,14-bis(prop-1-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-6-yl]propanoic acid 440.7 5321206 BXGC0008310 Yucalexin A16 C20H30O2 AFZCVSRIUXFFJO-UHFFFAOYSA-N CC1(O)CC23CCC4C(C)(C)C(=O)CCC4(C)C2CC1C=C3 InChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3 16-hydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,1?.0?,?]hexadec-13-en-6-one 302.45 14191210 BXGC0008311 Yucalexin A19 C20H30O3 JHXMMAKVDKZILM-UHFFFAOYSA-N CC1(C)C(O)C(=O)CC2(C)C1CCC13CC(C)(O)C(CC21)C=C3 InChI=1S/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3 6,16-dihydroxy-5,5,9,16-tetramethyltetracyclo[10.2.2.01,1?.0?,?]hexadec-13-en-7-one 318.45 14191212 BXGC0008312 Diosbulbin B C19H20O6 QEANLIISUSNNDX-UHFFFAOYSA-N CC12CC(OC11CC(OC1=O)C1C3CC(CC21)OC3=O)C1=COC=C1 InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3 3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.1?,11.01,?.0?,12]heptadecane-10,15-dione 344.36 15559043 BXGC0008313 Diosbulbin C C19H22O7 UYALWPKCIMKALF-UHFFFAOYSA-N CC12CC(OC11CC(OC1=O)C1C(CC(O)CC21)C(O)=O)C1=COC=C1 InChI=1S/C19H22O7/c1-18-6-13(9-2-3-24-8-9)26-19(18)7-14(25-17(19)23)15-11(16(21)22)4-10(20)5-12(15)18/h2-3,8,10-15,20H,4-7H2,1H3,(H,21,22) 3-(furan-3-yl)-8-hydroxy-5-methyl-14-oxo-2,13-dioxatetracyclo[10.2.1.01,?.0?,11]pentadecane-10-carboxylic acid 362.37 15559045 BXGC0008314 Diosbulbin E C19H22O6 OEIFXOHVCYVTGK-UHFFFAOYSA-N CC12CC(OC(=O)C1CC(O)C1C3CC(CC21)OC3=O)C1=COC=C1 InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-16,20H,4-7H2,1H3 8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo[11.2.1.02,11.0?,1?]hexadecane-6,15-dione 346.37 329253 BXGC0008315 Diosbulbin F C20H24O7 LPHWMSVPEOJPHG-UHFFFAOYSA-N COC(=O)C1CC(O)CC2C1C(=O)CC1C(=O)OC(CC21C)C1=COC=C1 InChI=1S/C20H24O7/c1-20-8-16(10-3-4-26-9-10)27-19(24)14(20)7-15(22)17-12(18(23)25-2)5-11(21)6-13(17)20/h3-4,9,11-14,16-17,21H,5-8H2,1-2H3 methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate 376.4 53463161 BXGC0008316 Diosbulbin H C23H30O7 KMLQBHMEPVHNNG-UHFFFAOYSA-N CCCCOC(=O)C1CC(O)CC2C1C(=O)CC1C(=O)OC(CC21C)C1=COC=C1 InChI=1S/C23H30O7/c1-3-4-6-29-21(26)15-8-14(24)9-16-20(15)18(25)10-17-22(27)30-19(11-23(16,17)2)13-5-7-28-12-13/h5,7,12,14-17,19-20,24H,3-4,6,8-11H2,1-2H3 butyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4,6-dioxo-dodecahydro-1H-naphtho[2,1-c]pyran-7-carboxylate 418.48 131752051 BXGC0008317 Diosbulbin G C19H22O6 GFUMUSWDMNZQDZ-UHFFFAOYSA-N CC12CC(OC(=O)C1CC1OC(=O)C3CC(O)CC2C13)C1=COC=C1 InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14-16-11(17(21)24-14)4-10(20)5-12(16)19/h2-3,8,10-16,20H,4-7H2,1H3 4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.02,?.012,1?]hexadecane-6,11-dione 346.37 329252 BXGC0008318 Diosbulbinoside F C26H34O12 SVXOFPLAAYAGIG-UHFFFAOYSA-N COC(=O)C1CC(O)CC2C1=C(CC1C(=O)OC(CC21C)C1=COC=C1)OC1OC(CO)C(O)C(O)C1O InChI=1S/C26H34O12/c1-26-8-17(11-3-4-35-10-11)36-24(33)15(26)7-16(19-13(23(32)34-2)5-12(28)6-14(19)26)37-25-22(31)21(30)20(29)18(9-27)38-25/h3-4,10,12-15,17-18,20-22,25,27-31H,5-9H2,1-2H3 methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate 538.54 78173052 BXGC0008319 Lansic acid C30H46O4 SYTWWAZKYVYTTQ-UHFFFAOYSA-N CC(=C)C1CCC(=C)C(CCC2C(C)=CCC(C(C)=C)C2(C)CCC(O)=O)C1(C)CCC(O)=O InChI=1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34) 3-(2-{2-[6-(2-carboxyethyl)-2,6-dimethyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl]ethyl}-1-methyl-3-methylidene-6-(prop-1-en-2-yl)cyclohexyl)propanoic acid 470.68 15560072 BXGC0008320 alpha,gamma-Onoceradienedione C30H46O2 AVJMTAKTBATOTJ-UHFFFAOYSA-N CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C InChI=1S/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3 5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-decahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-one 438.69 131752052 BXGC0008321 beta-Betulenol C15H24O MGIQTXDHQJGPEZ-WUXMJOGZSA-N CC1(C)CC2C1CC\C(CO)=C/CCC2=C InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6+ [(4E)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-4-yl]methanol 220.35 5315299 BXGC0008322 Kobusone C14H22O2 UETZJEZFLKASPR-UHFFFAOYSA-N CC12CCC3C(CC3(C)C)C(=O)CCC1O2 InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3 4,12,12-trimethyl-5-oxatricyclo[8.2.0.0?,?]dodecan-9-one 222.32 3440569 BXGC0008323 Isokobusone C14H22O2 BSFUDCIRZBAPDS-UHFFFAOYSA-N CC1(C)CC2C1CCC(=C)C(O)CCC2=O InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3 5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one 222.32 3860435 CHEMBL1522104 BXGC0008324 beta-Caryophyllene C15H24 NPNUFJAVOOONJE-WDZFZDKYSA-N C\C1=C\CCC(=C)C2CC(C)(C)C2CC1 InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6- (1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene 204.35 5322111 BXGC0008325 3,15-Epoxy-6-caryophyllene C15H24O AURKDPLYMRHYAY-WZUFQYTHSA-N C\C1=C\CCC2(CO2)C2CC(C)(C)C2CC1 InChI=1S/C15H24O/c1-11-5-4-8-15(10-16-15)13-9-14(2,3)12(13)7-6-11/h5,12-13H,4,6-10H2,1-3H3/b11-5- (5Z)-6,10,10-trimethylspiro[bicyclo[7.2.0]undecane-2,2'-oxiran]-5-ene 220.35 14589073 BXGC0008326 (1alpha,6alpha,7alphaH)-2,4(15)-Copadiene C15H22 ADVJSMBYHNLAGK-UHFFFAOYSA-N CC(C)C1CCC2(C)C3C=CC(=C)C2C13 InChI=1S/C15H22/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5-6,9,11-14H,3,7-8H2,1-2,4H3 1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[4.4.0.02,?]dec-3-ene 202.34 5316058 BXGC0008327 Mustakone C15H22O CTFSUCDHRVDRKG-UHFFFAOYSA-N CC(C)C1CCC2(C)C3C1C2C(=O)C=C3C InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3 1,5-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.02,?]dec-4-en-3-one 218.33 12313013 BXGC0008328 8alpha-3-Copaen-8-ol C15H24O BVCNHEVITXGCEP-UHFFFAOYSA-N CC(C)C1C2C3CC=C(C)C2C3(C)CC1O InChI=1S/C15H24O/c1-8(2)12-11(16)7-15(4)10-6-5-9(3)14(15)13(10)12/h5,8,10-14,16H,6-7H2,1-4H3 2,8-dimethyl-5-(propan-2-yl)tricyclo[4.4.0.02,?]dec-8-en-4-ol 220.35 577203 BXGC0008329 Cycloseychellene C15H24 XPWRIXBORAHMCD-UHFFFAOYSA-N CC1CCC2(C)C3(C)C4CC2(C)C1CC34 InChI=1S/C15H24/c1-9-5-6-14(3)13(2)8-12-11(7-10(9)13)15(12,14)4/h9-12H,5-8H2,1-4H3 4,7,8,11-tetramethyltetracyclo[5.4.0.03,?.0?,?]undecane 204.35 91711829 BXGC0008330 3beta-Hydroxy-22(30)-hopen-29-al C30H48O2 IXBAWFNSWVWXAS-DJDCKNGGSA-N [H][C@@]12CC[C@]3(C)[C@]([H])(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@]1(C)CC[C@H]2C(=C)C=O InChI=1S/C30H48O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22?,23+,24?,25-,27-,28-,29+,30+/m0/s1 2-[(1R,2R,5S,6R,9S,10R,14R,17S)-17-hydroxy-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-6-yl]prop-2-enal 440.7 131752053 BXGC0008331 ent-16b,19-Kauranediol 19-acetate C22H36O3 AELNFENJKQXLPW-UHFFFAOYSA-N CC(=O)OCC1(C)CCCC2(C)C3CCC4CC3(CC4(C)O)CCC12 InChI=1S/C22H36O3/c1-15(23)25-14-19(2)9-5-10-20(3)17(19)8-11-22-12-16(6-7-18(20)22)21(4,24)13-22/h16-18,24H,5-14H2,1-4H3 {14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecan-5-yl}methyl acetate 348.52 630219 BXGC0008332 8(17),12-Labdadiene-15,16-dial C20H30O2 TZCSIFOYBLPUIF-FRKPEAEDSA-N CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C(=C)CCC12 InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+ (2E)-2-[2-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)ethylidene]butanedial 302.45 9904510 BXGC0008333 Aframodial C20H30O3 ZAWCPGMKVKTLKI-PJQLUOCWSA-N CC1(C)CCCC2(C)C(C\C=C(/CC=O)C=O)C3(CO3)CCC12 InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+ (2E)-2-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)butanedial 318.45 131752056 BXGC0008334 (2-Furanylmethyl) methyl disulfide C6H8OS2 CLSLQQCDHOZMDT-UHFFFAOYSA-N CSSCC1=CC=CO1 InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3 2-[(methyldisulfanyl)methyl]furan 160.26 62131 BXGC0008335 2,5-Diethylpyrazine C8H12N2 WAVOLMBVDCRBGR-UHFFFAOYSA-N CCC1=CN=C(CC)C=N1 InChI=1S/C8H12N2/c1-3-7-5-10-8(4-2)6-9-7/h5-6H,3-4H2,1-2H3 2,5-diethylpyrazine 136.19 25797 BXGC0008336 2,6-Diethylpyrazine C8H12N2 QDWOWLUANUBTGE-UHFFFAOYSA-N CCC1=CN=CC(CC)=N1 InChI=1S/C8H12N2/c1-3-7-5-9-6-8(4-2)10-7/h5-6H,3-4H2,1-2H3 2,6-diethylpyrazine 136.19 83101 BXGC0008337 7-Oxo-8,15-isopimaradien-18-oic acid C20H28O3 MKABKMLRRKPPCP-UHFFFAOYSA-N CC1(CCC2=C(C1)C(=O)CC1C(C)(CCCC21C)C(O)=O)C=C InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,16H,1,6-12H2,2-4H3,(H,22,23) 7-ethenyl-1,4a,7-trimethyl-9-oxo-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid 316.43 85152308 BXGC0008338 Norecasantalol C11H18O KIIXOVVGHFZKMM-UHFFFAOYSA-N CC12C3CC(CC13)C2(C)CCO InChI=1S/C11H18O/c1-10(3-4-12)7-5-8-9(6-7)11(8,10)2/h7-9,12H,3-6H2,1-2H3 2-{2,3-dimethyltricyclo[2.2.1.02,?]heptan-3-yl}ethan-1-ol 166.26 131752057 BXGC0008339 Norecasantalal C11H16O WTFMBIIXZCPCMT-UHFFFAOYSA-N CC12C3CC(CC13)C2(C)CC=O InChI=1S/C11H16O/c1-10(3-4-12)7-5-8-9(6-7)11(8,10)2/h4,7-9H,3,5-6H2,1-2H3 2-{2,3-dimethyltricyclo[2.2.1.02,?]heptan-3-yl}acetaldehyde 164.24 85861297 BXGC0008340 Norecasantalic acid C11H16O2 LDSSHHGVKDZTIX-UHFFFAOYSA-N CC12C3CC(CC13)C2(C)CC(O)=O InChI=1S/C11H16O2/c1-10(5-9(12)13)6-3-7-8(4-6)11(7,10)2/h6-8H,3-5H2,1-2H3,(H,12,13) 2-{2,3-dimethyltricyclo[2.2.1.02,?]heptan-3-yl}acetic acid 180.24 100966488 BXGC0008341 Vitispirane C13H20O DUPDJVDPPBFBPL-UHFFFAOYSA-N CC1CCC2(O1)C(=C)C=CCC2(C)C InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3 2,10,10-trimethyl-6-methylidene-1-oxaspiro[4.5]dec-7-ene 192.3 6450832 BXGC0008342 Vomifoliol C13H20O3 KPQMCAKZRXOZLB-AATRIKPKSA-N CC(O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+ 4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one 224.3 5280654 BXGC0008343 Dehydrovomifoliol C13H18O3 JJRYPZMXNLLZFH-AATRIKPKSA-N CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+ 4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one 222.28 5280662 BXGC0008344 3-Hydroxy-beta-ionone C13H20O2 HFRZSVYKDDZRQY-AATRIKPKSA-N CC(=O)\C=C\C1=C(C)CC(O)CC1(C)C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+ (3E)-4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one 208.3 5363700 BXGC0008345 3-Oxo-alpha-ionol 9-glucoside C19H30O7 SZOPSAFLRCYJCX-AATRIKPKSA-N CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+ 3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one 370.44 131752058 BXGC0008346 Theaspirane C13H22O GYUZHTWCNKINPY-UHFFFAOYSA-N CC1CCC2(O1)C(C)=CCCC2(C)C InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3 2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene 194.31 61953 CHEMBL3185445 BXGC0008347 Vitisin B C25H25O12 ZFFLAEFKTXRRFR-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C2=C3C(O1)=CC(O)=CC3=[O+]C=C2 InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,29-31H,9H2,1-2H3,(H-,27,28)/p+1 11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 517.46 BXGC0008348 Sclareol C20H36O2 XVULBTBTFGYVRC-UHFFFAOYSA-N CC(O)(CCC1C(C)(O)CCC2C(C)(C)CCCC12C)C=C InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3 1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol 308.5 521332 BXGC0008349 Copalic acid C20H32O2 JFQBNOIJWROZGE-YPKPFQOOSA-N C\C(CCC1C(=C)CCC2C(C)(C)CCCC12C)=C\C(O)=O InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13- (2Z)-5-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-3-methylpent-2-enoic acid 304.47 131752059 BXGC0008350 Junicedral C20H32O2 IGGYEFVJKTZVIB-UHFFFAOYSA-N CC(CCC1C(=C)CCC2C(C)(CCCC12C)C=O)CC=O InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h13-15,17-18H,2,5-12H2,1,3-4H3 1,4a-dimethyl-5-(3-methyl-5-oxopentyl)-6-methylidene-decahydronaphthalene-1-carbaldehyde 304.47 131752060 BXGC0008351 Squalene C30H50 YYGNTYWPHWGJRM-FLHYQJCXSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23-,30-24+ (6Z,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene 410.72 11975273 BXGC0008352 Heliocide H2 C25H30O5 BSQZWSGAKJSBOZ-UHFFFAOYSA-N CC(C)C1=C2C(=O)C3(C)CC=C(CCC=C(C)C)CC3C(=O)C2=C(C=O)C(O)=C1O InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-25(5)17(11-15)22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(25)30/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3 2,3-dihydroxy-10a-methyl-7-(4-methylpent-3-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde 410.5 25202709 BXGC0008353 18-Deoxysagittarol C20H34O YBDUXZKWDIUNSG-UHFFFAOYSA-N CC1CCC2(C)C(CCC=C2C)C1(C)CCC(C)(O)C=C InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3 5-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol 290.48 12305526 BXGC0008354 Sagittariol C20H34O2 VAQFTHFEFSWPGQ-UHFFFAOYSA-N CC1CCC2(C)C(CCC=C2CO)C1(C)CCC(C)(O)C=C InChI=1S/C20H34O2/c1-6-18(3,22)12-13-19(4)15(2)10-11-20(5)16(14-21)8-7-9-17(19)20/h6,8,15,17,21-22H,1,7,9-14H2,2-5H3 5-[5-(hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol 306.48 101603339 BXGC0008355 Isocolumbin C20H22O6 AALLCALQGXXWNA-UHFFFAOYSA-N CC12CC(OC(=O)C1CCC1(C)C2C2OC(=O)C1(O)C=C2)C1=COC=C1 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3 5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,?]hexadec-15-ene-7,13-dione 358.39 226036 BXGC0008356 Betulin C30H50O2 FVWJYYTZTCVBKE-UHFFFAOYSA-N CC(=C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12 InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3 5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-ol 442.72 221023 BXGC0008357 15beta-Hydroxy-19-trachylobanoic acid C20H30O3 MHVNHDYWKUKRRJ-UHFFFAOYSA-N CC12C3CC4(CCC5C(C)(CCCC5(C)C(O)=O)C4CC13)C2O InChI=1S/C20H30O3/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-12-11(9-14(17)20)19(12,3)15(20)21/h11-15,21H,4-10H2,1-3H3,(H,22,23) 16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.01,1?.0?,?.012,1?]hexadecane-5-carboxylic acid 318.45 131752061 BXGC0008358 Thujyl 19-trachylobanoate C30H46O2 PLICBZQBAQRVRT-UHFFFAOYSA-N CC(C)C12CC1C(C)(CC2)OC(=O)C1(C)CCCC2(C)C3CC4C5CC3(CC45C)CCC12 InChI=1S/C30H46O2/c1-18(2)30-13-12-28(6,23(30)16-30)32-24(31)26(4)10-7-9-25(3)21(26)8-11-29-15-20-19(14-22(25)29)27(20,5)17-29/h18-23H,7-17H2,1-6H3 2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl 5,9,13-trimethylpentacyclo[11.2.1.01,1?.0?,?.012,1?]hexadecane-5-carboxylate 438.69 74821607 BXGC0008359 19-Trachylobanal C20H30O KHSBNJXREDZLMJ-UHFFFAOYSA-N CC12CC34CC1C2CC3C1(C)CCCC(C)(C=O)C1CC4 InChI=1S/C20H30O/c1-17(12-21)6-4-7-18(2)15(17)5-8-20-10-14-13(9-16(18)20)19(14,3)11-20/h12-16H,4-11H2,1-3H3 5,9,13-trimethylpentacyclo[11.2.1.01,1?.0?,?.012,1?]hexadecane-5-carbaldehyde 286.45 131752062 BXGC0008360 Hydratopyrrhoxanthinol C37H48O6 NKLWCOIOKXMOKC-FSEXIHCTSA-N C\C(=C/C=C\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1\OC(=O)C(\C=C\C2(O)C(C)(C)CC(O)CC2(C)O)=C1 InChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13-,26-14+,31-19+ (5E)-5-[(2E,4Z,6E,8Z)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-3-[(E)-2-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)ethenyl]-2,5-dihydrofuran-2-one 588.77 131752063 BXGC0008361 Lepidiumsesterterpenol C25H50O2 LVOIAUYYMRCVLX-MHWRWJLKSA-N CCC(C)C\C=C\C(C)C(O)CCC(C)CCCC(C)CCCC(C)(C)O InChI=1S/C25H50O2/c1-8-20(2)12-10-16-23(5)24(26)18-17-22(4)14-9-13-21(3)15-11-19-25(6,7)27/h10,16,20-24,26-27H,8-9,11-15,17-19H2,1-7H3/b16-10+ (15E)-2,6,10,14,18-pentamethylicos-15-ene-2,13-diol 382.66 10643653 BXGC0008362 Lepidiumterpenoid C27H48O2 JSSNFOHEHRIBDT-LICLKQGHSA-N CCCC(C)CCCC(C)C(=O)CC(O)C(C)C\C=C\C1=C(C)CCCC1(C)C InChI=1S/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+ (1E)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadec-1-en-7-one 404.67 10668972 BXGC0008363 Cembrene C20H32 DMHADBQKVWXPPM-ZRMRITCRSA-N CC(C)C1CC\C(C)=C/CC\C(C)=C/C\C=C(/C)\C=C/1 InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10+,19-11- (1Z,3E,6Z,10Z)-3,7,11-trimethyl-14-(propan-2-yl)cyclotetradeca-1,3,6,10-tetraene 272.47 131752064 BXGC0008364 Icariside B8 C19H32O8 LYZQCLMNFAUXJA-UHFFFAOYSA-N CC(=O)CCC1=C(C)C(O)C(CC1(C)C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h12-18,20,22-25H,5-8H2,1-4H3 4-(3-hydroxy-2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)butan-2-one 388.45 14539953 BXGC0008365 Colubrinic acid C30H46O4 SLWJVQQNDGLXTK-UHFFFAOYSA-N CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC34C)C12)C(O)=O InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34) 15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.02,1?.0?,?.01?,1?]icosane-5-carboxylic acid 470.68 14137704 CHEMBL1503007 BXGC0008366 Valenciaxanthin C27H40O3 FTNZYJHYERPLRL-ICEZBKLFSA-N C\C(CCCO)=C\C=C/C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7-,13-9+,17-16+,21-11-,22-12-,23-14- 6-[(1E,3Z,5E,7Z,9Z,11Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 412.6 BXGC0008367 (9Z)-Valenciaxanthin C27H40O3 FTNZYJHYERPLRL-OORAVPBOSA-N C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C InChI=1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14-/t24-,26+,27-/m0/s1 6-[(1Z,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 412.6 BXGC0008368 Valenciachrome C27H40O3 SMTGOURXPBLNQN-IOCJBXAWSA-N C\C(CCCO)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C27H40O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-9,11-13,15,17,23-24,28-29H,10,14,16,18-19H2,1-6H3/b8-7-,13-9+,20-11+,21-12+,22-15- 2-[(2Z,4E,6E,8Z,10E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 412.6 131752066 BXGC0008369 Ceanothenic acid C29H42O4 CMDOQXSBVNWCEM-JEPMADDYSA-N [H][C@]12CCC3[C@@]4(C)C=CC(C)(C)C4CC[C@@]3(C)[C@@]1(CC[C@]1(CC[C@H](C21)C(C)=C)C(O)=O)C(O)=O InChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20?,21?,22?,26-,27+,28-,29+/m0/s1 (1S,2R,9S,13R,15R,18S)-2,6,6,9-tetramethyl-15-(prop-1-en-2-yl)pentacyclo[11.7.0.02,1?.0?,?.01?,1?]icos-7-ene-1,18-dicarboxylic acid 454.64 131752067 BXGC0008370 Ceanothic acid C30H46O5 WLCHQSHZHFLMJH-UHFFFAOYSA-N CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)C(C(O)C(C)(C)C5CCC34C)C(O)=O)C12)C(O)=O InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35) 16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.02,1?.0?,?.01?,1?]icosane-5,15-dicarboxylic acid 486.68 578549 BXGC0008371 alpha-Camphorene C20H32 GJYJYFHBOBUTBY-UHFFFAOYSA-N CC(C)=CCCC(=C)C1CCC(CCC=C(C)C)=CC1 InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3 4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohex-1-ene 272.47 101750 BXGC0008372 gamma-Camphorene C20H32 OIRFZVJHADZVMD-UHFFFAOYSA-N CC(C)=CCCC(=C)C1CCC=C(CCC=C(C)C)C1 InChI=1S/C20H32/c1-16(2)9-6-11-18(5)20-14-8-13-19(15-20)12-7-10-17(3)4/h9-10,13,20H,5-8,11-12,14-15H2,1-4H3 5-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohex-1-ene 272.47 5315649 BXGC0008373 Cinncassiol D3 C20H32O6 HQUSKUTUDDZKOD-UHFFFAOYSA-N CC(CO)C1CC2C3(O)C4OC(O)(CC2(C)C2(O)CC(O)C(C)C42)C13C InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3 11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,?.0?,13.01?,1?]pentadecane-4,6,9,14-tetrol 368.46 75144799 BXGC0008374 Cincassiol B C20H32O8 LIGPZBKBGCJTGC-ZBTYPRQGSA-N CC(CO)[C@@]1(O)C[C@@]2(O)[C@@]3(C)CC4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14-,15-,16-,17+,18?,19+,20+/m0/s1 11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,?.0?,13.01?,1?]pentadecane-2,6,9,11,13,14-hexol 400.46 BXGC0008375 19-Hydroxycinnzeylanol 19-glucoside C26H42O13 JDXUGCGESVBRHW-MFQYDCNLSA-N CC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(O)C[C@@]2(O)[C@@]3(C)CC4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C InChI=1S/C26H42O13/c1-11-5-6-22(33)19(3)9-24(35)20(4)21(32,10-23(19,34)26(20,36)25(22,39-24)17(11)31)12(2)8-37-18-16(30)15(29)14(28)13(7-27)38-18/h11-18,27-36H,5-10H2,1-4H3/t11-,12?,13+,14+,15-,16+,17+,18+,19-,20-,21-,22-,23+,24?,25+,26+/m0/s1 3,7,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-15-oxapentacyclo[7.5.1.01,?.0?,13.01?,1?]pentadecane-2,6,9,11,13,14-hexol 562.6 BXGC0008376 Cinncassiol E C20H30O8 KFWCNRCQYZWAFT-DEOAXKMISA-N CC(C)[C@]12C[C@@]3(O)[C@]4(C)C1C1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2 InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3/t10-,11?,12+,13-,14+,15+,16-,17+,18?,19-,20-/m1/s1 3,7,15-trimethyl-13-(propan-2-yl)-14,16-dioxahexacyclo[7.6.1.02,13.03,11.0?,?.01?,1?]hexadecane-1,4,8,9,10,11-hexol 398.45 139031772 BXGC0008377 Cinncassiol C3 C20H30O7 IJPNDQQOKFKBRG-UHFFFAOYSA-N CC(C)C1(O)CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3 2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-(propan-2-yl)-8-oxatetracyclo[7.4.1.1?,1?.02,?]pentadecane-13,15-dione 382.45 75144794 BXGC0008378 Ginkgolide C C20H24O11 AMOGMTLMADGEOQ-DTDWCABLSA-N C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@]43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1 8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,?.0?,11.013,1?]nonadecane-5,15,18-trione 440.4 9867869 BXGC0008379 Ginkgolide B C20H24O10 SQOJOAFXDQDRGF-MMQTXUMRSA-N C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1 8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,?.0?,11.013,1?]nonadecane-5,15,18-trione 424.4 6324617 50251276 CHEMBL514432 BXGC0008380 Ginkgolide A C20H24O9 FPUXKXIZEIDQKW-VKMVSBOZSA-N C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]33[C@@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1 8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,?.0?,11.013,1?]nonadecane-5,15,18-trione 408.4 9909368 50292287 CHEMBL465161 BXGC0008381 Anhydrocinnzeylanol C20H30O6 JFDHTDLZWVKRQT-KGRJDOQESA-N CC(C)C1=C(C)[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](O)[C@@H](C)CC[C@]12O InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3/t11-,15+,16-,17-,18+,19+,20+/m0/s1 2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-(propan-2-yl)-13-oxatetracyclo[5.5.3.01,?.02,?]pentadec-3-en-14-one 366.45 11783510 BXGC0008382 Anhydrocinnzeylanine C22H32O7 UEXGXCDLLOHGAS-HKSIISMGSA-N CC(C)C1=C(C)[C@@]2(O)[C@@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](OC(C)=O)[C@@H](C)CC[C@]12O InChI=1S/C22H32O7/c1-11(2)15-9-20(26)18(6)10-16(24)29-22(21(20,27)13(15)4)17(28-14(5)23)12(3)7-8-19(18,22)25/h11-12,17,25-27H,7-10H2,1-6H3/t12-,17+,18-,19-,20+,21+,22+/m0/s1 2,6,8-trihydroxy-3,7,11-trimethyl-14-oxo-4-(propan-2-yl)-13-oxatetracyclo[5.5.3.01,?.02,?]pentadec-3-en-12-yl acetate 408.49 101316921 BXGC0008383 Lepidiumterpenyl ester C23H42O4 PASMASQJCDKBJK-UHFFFAOYSA-N CC(CCCC(C)CCC(O)=O)CCCC(C)C(=O)OCCCCCC=C InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25) 13-(hept-6-en-1-yloxy)-4,8,12-trimethyl-13-oxotridecanoic acid 382.58 11794320 BXGC0008384 7-Drimene-11,12,14-triol C15H26O3 ZVTXMJUNGOWZRE-UHFFFAOYSA-N CC1(CO)CCCC2(C)C(CO)C(CO)=CCC12 InChI=1S/C15H26O3/c1-14(10-18)6-3-7-15(2)12(9-17)11(8-16)4-5-13(14)15/h4,12-13,16-18H,3,5-10H2,1-2H3 [5,6-bis(hydroxymethyl)-1,4a-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]methanol 254.37 14433067 BXGC0008385 Marasmal C15H20O6 OLGMJXURWXVYKR-JAIRQZCISA-N [H][C@@]12[C@@H](O)OC(=O)[C@@]11[C@@H](O)C[C@@H](O)C(C)(C)C1CC=C2C=O InChI=1S/C15H20O6/c1-14(2)8-4-3-7(6-16)11-12(19)21-13(20)15(8,11)10(18)5-9(14)17/h3,6,8-12,17-19H,4-5H2,1-2H3/t8?,9-,10+,11-,12+,15+/m1/s1 (3S,8R,10S,10aR,10bS)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-1H,3H,6H,6aH,7H,8H,9H,10H,10bH-naphtho[1,8a-c]furan-4-carbaldehyde 296.32 131752070 BXGC0008386 Flavoxanthin C40H56O3 JRHJXXLCNATYLS-BGZKMDTMSA-N C\C(\C=C/C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11-,17-13-,19-14+,22-21+,28-15+,29-16+,30-18-,31-20- 2-[(2Z,4E,6E,8Z,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 584.87 131752071 BXGC0008387 Cryptoflavin C40H56O2 WEJIOGMJJWSQFC-NNAJIMERSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1 InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+ 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.87 5376350 BXGC0008388 Mytiloxanthin C40H54O4 WSLGBPCJDUQFND-FAIJJFIFSA-N C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24- (2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one 598.85 14213158 BXGC0008389 alpha-Cryptoxanthin C40H56O NBZANZVJRKXVBH-QYIWYULDSA-N C\C(\C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11-,18-13-,19-14+,25-23+,26-24+,30-16+,31-17+,32-20-,33-21- (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-ol 552.87 BXGC0008390 7,8-Dehydroastaxanthianthin C40H50O4 BZQRJBLJDFPOBX-FOERLQQGSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)C#CC1=C(C)C(=O)C(O)CC1(C)C InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15-,28-16+,29-19+,30-20- 6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15Z)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one 594.82 131752072 BXGC0008391 Heteroxanthin C40H56O4 ZEXQVPRPMQVOFT-RQCOEWNJSA-N C\C(\C=C\C=C(/C)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+ 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol 600.87 14034165 BXGC0008392 Alloxanthin C40H52O2 DVICWXUADSCSLL-PJQROKOUSA-N C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+ 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diyn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 564.84 12305997 BXGC0008393 Phytoene C40H64 YVLPJIGOMTXXLP-COJWMZADSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(\C)CCC=C(C)C InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27-,38-28-,39-29-,40-30+ (6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene 544.94 BXGC0008394 Phytoene 1,2-epoxide C40H64O BCPVRLMAESAYCE-AFWJVYGRSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(\C)CCC1OC1(C)C InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24-,36-25-,37-26+,38-29- 3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaen-1-yl]-2,2-dimethyloxirane 560.94 131752073 BXGC0008395 Auroxanthin C40H56O4 YLUSVJDFTAATNS-CDQXKQFZSA-N C\C(\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11-,17-13-,18-14+,27-15+,28-16+,29-19-,30-20- 2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 600.87 131752074 BXGC0008396 Aurochrome C40H56O2 JLFOTJPFBATTLK-KBGQBOCOSA-N C\C(\C=C\C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CCCC(C)(C)C2=C1 InChI=1S/C40H56O2/c1-29(19-13-21-31(3)33-27-35-37(5,6)23-15-25-39(35,9)41-33)17-11-12-18-30(2)20-14-22-32(4)34-28-36-38(7,8)24-16-26-40(36,10)42-34/h11-14,17-22,27-28,33-34H,15-16,23-26H2,1-10H3/b12-11-,19-13-,20-14+,29-17+,30-18+,31-21-,32-22- 2-[(2Z,4E,6E,8Z,10E,12Z,14Z)-15-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran 568.87 131752075 BXGC0008397 1,4-Epidioxy-p-mentha-2,8-diene C10H14O2 RWPXEQVVWFZXTC-UHFFFAOYSA-N CC(=C)C12CCC(C)(OO1)C=C2 InChI=1S/C10H14O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6H,1,5,7H2,2-3H3 1-methyl-4-(prop-1-en-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene 166.22 14414153 BXGC0008398 1,2:3,4-Diepoxy-p-menth-8-ene C10H14O2 CJWLGOWMMDDXLV-UHFFFAOYSA-N CC(=C)C12CCC3(C)OC3C1O2 InChI=1S/C10H14O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h7-8H,1,4-5H2,2-3H3 4-methyl-7-(prop-1-en-2-yl)-3,8-dioxatricyclo[5.1.0.02,?]octane 166.22 14414154 BXGC0008399 1,6,9-Farnesatriene-3,11-diol C15H26O2 WPGYCMWKXXCJMW-JSJZFMHOSA-N C\C(C\C=C\C(C)(C)O)=C\CCC(C)(O)C=C InChI=1S/C15H26O2/c1-6-15(5,17)12-8-10-13(2)9-7-11-14(3,4)16/h6-7,10-11,16-17H,1,8-9,12H2,2-5H3/b11-7+,13-10- (3E,6Z)-2,6,10-trimethyldodeca-3,6,11-triene-2,10-diol 238.37 131752076 BXGC0008400 Germacrone-13-al C15H20O2 QYFIJPMUVNMVMC-IJHCSQTGSA-N C\C(C=O)=C1\C\C=C(C)\CCC=C(C)CC1=O InChI=1S/C15H20O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6-,14-13+ 2-[(1E,3E)-4,8-dimethyl-10-oxocyclodeca-3,7-dien-1-ylidene]propanal 232.32 BXGC0008401 Reticulataxanthin C33H44O2 JNRFHJQRIUJTNO-DBTGPYIJSA-N CC(=O)\C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11-,16-12+,21-19-,22-20+,25-13+,26-14-,27-17+,28-18- (3Z,5E,7Z,9E,11E,13Z,15E,17Z,19E)-20-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one 472.7 131752077 BXGC0008402 Citranaxanthin C33H44O PRDJTOVRIHGKNU-OZVHZJNCSA-N CC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19- (3E,5E,7E,9E,11E,13E,15E,17Z,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one 456.7 131752078 BXGC0008403 7',8'-Dihydro-8'-hydroxycitraniaxanthin C33H44O3 YDOUJCMZGQTKDH-WDNAESAISA-N CC(=O)C1OC1(O)C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C33H44O3/c1-24(16-11-17-26(3)21-22-30-27(4)19-13-23-32(30,7)8)14-9-10-15-25(2)18-12-20-28(5)33(35)31(36-33)29(6)34/h9-12,14-18,20-22,31,35H,13,19,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15-,26-17-,28-20+ 1-{3-hydroxy-3-[(2E,4E,6Z,8E,10E,12E,14Z,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]oxiran-2-yl}ethan-1-one 488.7 131752079 BXGC0008404 3-Hydroxy-8'-apo-epsilon-caroten-8'-al C30H40O2 SPBPMWXNKPPVSX-LHMJRBLPSA-N C\C(C=O)=C\C=C/C(/C)=C/C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1C(C)=CC(O)CC1(C)C InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-20,22,28-29,32H,21H2,1-7H3/b9-8-,14-10+,15-11-,19-18+,23-12+,24-13+,25-16-,26-17- (2Z,4Z,6E,8Z,10E,12E,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal 432.64 131752080 BXGC0008405 beta-Carotinal C30H40O DFMMVLFMMAQXHZ-IPIGPKAOSA-N C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+ (2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal 416.64 101701200 BXGC0008406 10'-Apo-beta-caroten-10'-al C27H36O PJEHRCCPERVGEC-AMANCMKTSA-N C\C(\C=C\C=O)=C/C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7-,14-9+,16-11+,19-18+,22-12+,23-13+,24-15- (2E,4E,6Z,8E,10E,12Z,14E)-4,9,13-trimethyl-15-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadeca-2,4,6,8,10,12,14-heptaenal 376.57 131752081 BXGC0008407 Gibberellin A1 C19H24O6 JLJLRLWOEMWYQK-OBDJNFEBSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21OC3=O InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 5280379 BXGC0008408 Gibberellin A72 C19H24O7 SISDKGXXRJQNSE-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(O)(CCC4C3(CCC1O)OC2=O)C(=C)C5O InChI=1S/C19H24O7/c1-8-13(21)18-7-17(8,25)5-3-9(18)19-6-4-10(20)16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23) 5,7,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 364.39 14160509 BXGC0008409 3-Epigibberellin A72 C19H24O7 SISDKGXXRJQNSE-JDRGUZRQSA-N [H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@H](O)CC[C@@]21OC3=O InChI=1S/C19H24O7/c1-8-13(21)18-7-17(8,25)5-3-9(18)19-6-4-10(20)16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11-,12-,13-,16-,17+,18-,19-/m1/s1 5,7,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 364.39 BXGC0008410 Gibberellin A22 C19H22O6 UPCTWJNMQCQZPT-AODVQFRNSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(CO)C=CC[C@@]21OC3=O InChI=1S/C19H22O6/c1-10-7-17-8-18(10,24)6-3-11(17)19-5-2-4-16(9-20,15(23)25-19)13(19)12(17)14(21)22/h2,4,11-13,20,24H,1,3,5-9H2,(H,21,22)/t11-,12-,13-,16+,17+,18+,19-/m1/s1 5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-12-ene-9-carboxylic acid 346.37 101603107 BXGC0008411 11b-Hydroxygibberellin A7 C19H22O6 ITIKZMJAVWOFFK-YBCHDQJDSA-N [H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](C[C@H](O)[C@@]3([H])[C@@]11OC(=O)[C@@]2(C)[C@@H](O)C=C1)C(=C)C4 InChI=1S/C19H22O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h3-4,9-14,20-21H,1,5-7H2,2H3,(H,22,23)/t9?,10-,11-,12+,13+,14+,17+,18+,19+/m0/s1 (1S,2S,3S,5S,8R,9S,10R,11R,12S)-3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 346.37 BXGC0008412 Gibberellin A75 C19H24O8 VCYXZJKAYAIMDV-ITKNPAOSSA-N [H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O InChI=1S/C19H24O8/c1-7-12(21)18-6-17(7,26)4-3-9(18)19-5-8(20)13(22)16(2,15(25)27-19)11(19)10(18)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24)/t8-,9+,10+,11+,12+,13-,16-,17-,18+,19+/m0/s1 5,7,12,13-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 380.39 BXGC0008413 Gibberellin A64 C20H26O5 MJFVMFNFTCKAEV-UJDYUOFOSA-N [H][C@@]12CC[C@@H]3C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@]1(C)C(=O)OC2 InChI=1S/C20H26O5/c1-10-11-4-5-12-19-7-3-6-18(2,17(24)25-9-19)14(19)13(16(22)23)20(12,8-11)15(10)21/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13-,14-,15-,18-,19-,20-/m1/s1 7-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylic acid 346.42 BXGC0008414 Gibberellin A53 C20H28O5 CZEMYYICWZPENF-VOLTXKGXSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CCC[C@@]1(C)C(O)=O InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1 12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 348.43 440914 BXGC0008415 Gibberellin A19 C20H26O6 VNCQCPQAMDQEBY-YTJHIPEWSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C=O InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 362.42 5460209 BXGC0008416 Gibberellin A23 C20H26O7 HRIAGYDCQBIJJM-UHFFFAOYSA-N CC1(C2C(C(O)=O)C34CC(=C)C(O)(C3)CCC4C2(CCC1O)C=O)C(O)=O InChI=1S/C20H26O7/c1-10-7-19-8-20(10,27)6-3-11(19)18(9-21)5-4-12(22)17(2,16(25)26)14(18)13(19)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26) 8-formyl-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 378.42 BXGC0008417 Gibberellin A17 C20H26O7 AUKMHZZVLPQAOX-CDNFTCFOSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@]2(CCC[C@@]1(C)C(O)=O)C(O)=O InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18+,19+,20-/m1/s1 12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4,8-tricarboxylic acid 378.42 5460657 BXGC0008418 Gibberellin A28 C20H26O8 YPZCOEDTKIYBEB-UHFFFAOYSA-N CC1(C2C(C(O)=O)C34CC(=C)C(O)(C3)CCC4C2(CCC1O)C(O)=O)C(O)=O InChI=1S/C20H26O8/c1-9-7-18-8-19(9,28)5-3-10(18)20(16(26)27)6-4-11(21)17(2,15(24)25)13(20)12(18)14(22)23/h10-13,21,28H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27) 5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4,8-tricarboxylic acid 394.42 BXGC0008419 Gibberellin A76 C19H24O7 MVTFVUOAPQNRRR-JDRGUZRQSA-N [H][C@@]12CC[C@]3(O)C[C@]1([C@H](O)C3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)C[C@@H](O)C[C@@]21OC3=O InChI=1S/C19H24O7/c1-8-13(21)18-7-17(8,25)4-3-10(18)19-6-9(20)5-16(2,15(24)26-19)12(19)11(18)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11-,12-,13-,16-,17+,18-,19-/m1/s1 5,7,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 364.39 BXGC0008420 Gibberellin A65 C20H26O6 XIYAYYIGCSWTQO-UHFFFAOYSA-N CC1(CCCC2(C=O)C3CCC4CC3(C(O)C4=C)C(C12)C(O)=O)C(O)=O InChI=1S/C20H26O6/c1-10-11-4-5-12-19(9-21)7-3-6-18(2,17(25)26)14(19)13(16(23)24)20(12,8-11)15(10)22/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26) 8-formyl-14-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 362.42 14160539 BXGC0008421 Gibberellin A66 C20H26O7 GYALTOSSVLCVLA-UHFFFAOYSA-N CC1(CCCC2(C3CCC4CC3(C(O)C4=C)C(C12)C(O)=O)C(O)=O)C(O)=O InChI=1S/C20H26O7/c1-9-10-4-5-11-19(17(26)27)7-3-6-18(2,16(24)25)13(19)12(15(22)23)20(11,8-10)14(9)21/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27) 14-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4,8-tricarboxylic acid 378.42 14160541 BXGC0008422 Gibberellin A44 C20H26O5 KSBJAONOPKRVRR-YTJHIPEWSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@@]1(C)C(=O)OC2 InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1 5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylic acid 346.42 5460372 BXGC0008423 Gibberellin A38 C20H26O6 GAQSCLQIDHHPEE-ARCJWRNYSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CC[C@H](O)[C@@]1(C)C(=O)OC2 InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1 5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylic acid 362.42 12989797 BXGC0008424 Gibberellin A38 glucosyl ester C26H36O11 DDEBJBVQDFATPL-MRSAJBKRSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])[C@@]22CC[C@H](O)[C@@]1(C)C(=O)OC2 InChI=1S/C26H36O11/c1-11-7-25-9-26(11,34)6-3-13(25)24-5-4-14(28)23(2,22(33)35-10-24)19(24)15(25)20(32)37-21-18(31)17(30)16(29)12(8-27)36-21/h12-19,21,27-31,34H,1,3-10H2,2H3/t12-,13+,14+,15-,16-,17+,18-,19-,21+,23-,24-,25+,26+/m1/s1 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylate 524.56 101288418 BXGC0008425 Cymbopogonol C30H50O QEDMSLJZGCZBIF-UHFFFAOYSA-N CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(CCC(O)C5=C)C4(C)CCC3(C)C12 InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19,21-25,31H,3,9-18H2,1-2,4-8H3 2,5,10,13,19-pentamethyl-18-methylidene-8-(propan-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-ol 426.72 131752084 BXGC0008426 alpha-Zeacarotene C40H58 IGABZIVJSNQMPZ-XWGRIQFUSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19-,34-20+,35-24-,36-25+,37-27 6-[(1E,3Z,5E,7E,9E,11Z,13E,15E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,5,5-trimethylcyclohex-1-ene 538.89 131752085 BXGC0008427 Aleuriaxanthin C40H56O QNZZRCYICVHHEE-RBXKNNLHSA-N CC(=C)C(O)CC\C(C)=C/C=C/C(/C)=C/C=C/C(/C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C40H56O/c1-31(2)39(41)29-27-36(7)24-15-22-34(5)21-13-19-32(3)17-11-12-18-33(4)20-14-23-35(6)26-28-38-37(8)25-16-30-40(38,9)10/h11-15,17-24,26,28,39,41H,1,16,25,27,29-30H2,2-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,32-17-,33-18+,34-21+,35-23-,36-2 (6Z,8E,10E,12E,14Z,16E,18E,20E,22Z,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-1,6,8,10,12,14,16,18,20,22,24-undecaen-3-ol 552.87 131752086 BXGC0008428 Anhydroamarouciaxanthin B C40H50O3 VLTTXUMXZICUTM-PTOXRNNBSA-N C\C(\C=C\C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)=C\C=C/C=C(/C)\C=C\C=C(\C)C(=O)\C=C1/C(C)=CC(=O)CC1(C)C InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11-,17-13+,19-14+,28-15-,29-16-,30-18-,31-20-,37-25+ (4Z)-4-[(3Z,5E,7Z,9Z,11Z,13E,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-ylidene]-3,5,5-trimethylcyclohex-2-en-1-one 578.82 131752087 BXGC0008429 Salmoxanthin C40H56O4 SVQBXFMDOMCWNO-IEYSKXRHSA-N C/C(/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C\C=C\C=C(\C)/C=C/C=C(/C)\C=C\C1(O)C(C)=CC(O)CC1(C)C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19-,32-20- 1-[(1E,3Z,5E,7Z,9E,11E,13E,15Z,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol 600.87 131752088 BXGC0008430 Capsochrome C40H56O4 PLVBBQBJTBWTDY-XGNSBGGRSA-N C/C(/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,16-13-,18-14-,22-21+,28-15+,29-17+,30-19-,31-20- (2E,4Z,6Z,8E,10Z,12E,14E,16Z)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-17-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one 600.87 131752089 BXGC0008431 Triphasiaxanthin C40H56O3 DSSJLYAIYPLGLX-BEWVHMHCSA-N CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C40H56O3/c1-30(18-13-20-32(3)23-25-37-34(5)28-36(42)29-40(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39(7,8)27-15-22-35(6)41/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20-,33-21+ (8E,10E,12E,14E,16E,18E,20E,22Z,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione 584.87 131752090 BXGC0008432 Parasiloxanthin C40H58O2 ZAYHYNGKERKFHJ-ZRVUQIMUSA-N C\C(CCC1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,22,24-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+ 4-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 570.89 87445983 BXGC0008433 7,8-Dihydroparasiloxanthin C40H60O2 DCNLLBVWQNTIMR-PJQROKOUSA-N C\C(CCC1=C(C)CC(O)CC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)CCC1=C(C)CC(O)CC1(C)C InChI=1S/C40H60O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,21-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+ 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 572.9 87442432 BXGC0008434 Flavochrome C40H56O QWVMSYBGKWZIIE-FZKBJVJCSA-N C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1 InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-25,29,35-36H,15-16,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+ 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-2-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran 552.87 6443299 BXGC0008435 Isomytiloxanthin C40H54O4 BNDHJHDWBOVXQE-DUUAFRJNSA-N CC1CC(=O)CC(C)(C)C1(O)CC(=O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C/C=C(/C)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13-,19-14-,28-15-,29-16+,30-18-,31-20+ 4-hydroxy-4-[(3E,5Z,7E,9E,11Z,13Z,15Z)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-yn-1-yl]-3,3,5-trimethylcyclohexan-1-one 598.85 131752091 BXGC0008436 Lycophyll C40H56O2 JEVVKJMRZMXFBT-BONGSULASA-N C\C(CO)=C/CC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C\C=C(\C)/C=C\C=C(\C)/C=C\C=C(/C)CC\C=C(/C)CO InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9-,19-11-,20-12+,23-13-,24-14+,33-17-,34-18+,35-21-,36-22-,37-25 (2E,6E,8Z,10Z,12Z,14Z,16Z,18E,20E,22Z,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-1,32-diol 568.87 131752092 BXGC0008437 Lycoxanthin C40H56O IFTRFNLCKUZSNG-VKELBHSXSA-N CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(\C)/C=C/C=C(\C)CC\C=C(/C)CO InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13-,23-14-,27-15+,28-16+,34-19+,35-20+,36-24-,37-25+,38-2 (2E,6E,8E,10E,12Z,14E,16E,18E,20Z,22E,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol 552.87 BXGC0008438 Neoxanthin C40H56O4 PGYAYSRVSAJXTE-MTYISEJWSA-N O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=[C@]=C2C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C1 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22-,3 (1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol 600.87 BXGC0008439 7,8-Dihydrolycopene C40H58 ATCICVFRSJQYDV-WFFXTUDTSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C\C=C(/C)\C=C\C=C(\C)CCC=C(C)C InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15-,26-16+,31-17+,35-21+,36-22+,37-27-,38-28-,39-29+,40-30- (6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene 538.89 BXGC0008440 (all-E)-Rubixanthin C40H56O ABTRFGSPYXCGMR-QNLINFIDSA-N CC(C)=CCC\C(C)=C\C=C\C(\C)=C/C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11-,21-14-,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24-,36-26- 4-[(1E,3Z,5E,7E,9Z,11E,13Z,15Z,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 552.87 131752093 BXGC0008441 Isozeaxanthin C40H56O2 GYZWNQLEQAGWGD-DKLMTRRASA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)CCC1(C)C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37-38,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-ol 568.87 11757703 BXGC0008442 Canthaxanthin C40H52O2 FDSDTBUPSURDBL-MFMWEGPCSA-N C/C(/C=C/C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C/C1=C(C)C(=O)CCC1(C)C InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21-,24-22+,29-15+,30-16+,31-19-,32-20- 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one 564.84 BXGC0008443 Capsanthone C40H54O3 RSVFJNWBMXVMGE-QGLVDCRNSA-N C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20- 3-[(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentan-1-one 582.86 BXGC0008444 Cryptocapsin C40H56O2 ITZNDVRDABSNRE-JLPYQHGFSA-N C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20-,33-21- (2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 568.87 131752094 BXGC0008445 Capsorubin C40H56O4 GVOIABOMXKDDGU-YUURSNASSA-N C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34- (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione 600.88 5281229 BXGC0008446 delta-Carotene C40H56 WGIYGODPCLMGQH-KVLQZIEZSA-N CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24-,36-25+,37-27- 6-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E,19Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-1,5,5-trimethylcyclohex-1-ene 536.87 131752095 BXGC0008447 delta-Carotene-1,2-epoxide C40H56O CGHSLDCVYVQRJG-URLQBFNESA-N C\C(CCC1OC1(C)C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1C(C)=CCCC1(C)C InChI=1S/C40H56O/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38-40(9,10)41-38)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-26,28,37-38H,16,27,29-30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,31-17-,32-18+,33-21+,34-23-,35-24- 2,2-dimethyl-3-[(3Z,5E,7E,9E,11Z,13E,15E,17E,19Z,21E)-3,7,11,16,20-pentamethyl-22-(2,6,6-trimethylcyclohex-2-en-1-yl)docosa-3,5,7,9,11,13,15,17,19,21-decaen-1-yl]oxirane 552.87 131752096 BXGC0008448 7,7',8,8'-Tetrahydrolycopene C40H60 BIWLELKAFXRPDE-ZKZMNQNVSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C\C=C(/C)CC\C=C(\C)CCC=C(C)C InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15-,26-16+,35-21+,36-22+,37-27-,38-28-,39-29+,40-30- (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene 540.9 BXGC0008449 Mactraxanthin C40H60O6 QOXCNWZDKKXAOL-GJFRSXNUSA-N C/C(/C=C/C=C(/C)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O InChI=1S/C40H60O6/c1-29(17-13-19-31(3)21-23-39(45)35(5,6)25-33(41)27-37(39,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-40(46)36(7,8)26-34(42)28-38(40,10)44/h11-24,33-34,41-46H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+ 2,6,6-trimethyl-1-[(1E,3Z,5E,7E,9Z,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohexane-1,2,4-triol 636.9 131752098 BXGC0008450 13-Hydroxydihydromelleolide C23H30O7 ABFOJGYAILKEJB-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O InChI=1S/C23H30O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,16-17,24-26,28-29H,8-11H2,1-4H3 2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 418.48 14707326 BXGC0008451 Grandiflorolic acid C20H30O3 GVGJRXSJJHLPGZ-UHFFFAOYSA-N CC12CCCC(C)(C1CCC13CC(CCC21)C(=C)C3O)C(O)=O InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23) 15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 318.45 433554 BXGC0008452 Tatridin B C15H20O4 KNEQPJSDSYNUHP-VURMDHGXSA-N C\C1=C\C(O)C2C(CC(=C)C(O)CC1)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6- 4,9-dihydroxy-6-methyl-3,10-dimethylidene-2H,3H,3aH,4H,7H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-2-one 264.32 20835504 BXGC0008453 2-Galloylgalactaric acid C13H14O12 KJWXZHRHCSMFSY-UHFFFAOYSA-N OC(C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O)C(O)C(O)=O InChI=1S/C13H14O12/c14-4-1-3(2-5(15)6(4)16)13(24)25-10(12(22)23)8(18)7(17)9(19)11(20)21/h1-2,7-10,14-19H,(H,20,21)(H,22,23) 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioic acid 362.24 75060826 BXGC0008454 1-Methyl 2-galloylgalactarate C14H16O12 XDMSDABSDRMKOO-UHFFFAOYSA-N COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)C(O)C(O)C(O)=O InChI=1S/C14H16O12/c1-25-14(24)11(9(19)8(18)10(20)12(21)22)26-13(23)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-20H,1H3,(H,21,22) 2,3,4-trihydroxy-6-methoxy-6-oxo-5-(3,4,5-trihydroxybenzoyloxy)hexanoic acid 376.27 75060005 BXGC0008455 6-Methyl 2-galloylgalactarate C14H16O12 UVUGMMKTRWZGRA-UHFFFAOYSA-N COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O InChI=1S/C14H16O12/c1-25-14(24)10(20)8(18)9(19)11(12(21)22)26-13(23)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-20H,1H3,(H,21,22) 3,4,5-trihydroxy-6-methoxy-6-oxo-2-(3,4,5-trihydroxybenzoyloxy)hexanoic acid 376.27 75060827 BXGC0008456 Dimethyl 2-galloylgalactarate C15H18O12 FUZPULBJXZQHRK-UHFFFAOYSA-N COC(=O)C(O)C(O)C(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(=O)OC InChI=1S/C15H18O12/c1-25-14(23)11(21)9(19)10(20)12(15(24)26-2)27-13(22)5-3-6(16)8(18)7(17)4-5/h3-4,9-12,16-21H,1-2H3 1,6-dimethyl 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)hexanedioate 390.3 85208222 BXGC0008457 1-O-p-Coumaroyl-beta-D-glucose C15H18O8 DSNCQKUYZOSARM-ZZXKWVIFSA-N OCC1OC(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+ 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 326.3 14158116 BXGC0008458 1-O-Caffeoylglucose C15H18O9 WQSDYZZEIBAPIN-DUXPYHPUSA-N OCC1OC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+ 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 342.3 6124135 BXGC0008459 Glucosinalbin 4-(4-acetylrhamnoside) C22H31NO15S2 GYVDCHYBTDOMRS-OEAKJJBVSA-N CC1OC(OC2=CC=C(C\C(SC3OC(CO)C(O)C(O)C3O)=N/OS(O)(=O)=O)C=C2)C(O)C(O)C1OC(C)=O InChI=1S/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+ {[(E)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 613.61 131752099 BXGC0008460 Spirostane-3,6-dione C27H40O4 CGXQJOWMWZPOPV-UHFFFAOYSA-N CC1C2C(CC3C4CC(=O)C5CC(=O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-21,23-24H,5-14H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16',19'-dione 428.6 13889197 BXGC0008461 Smilagenone C27H42O3 CIBAPVLFORANSS-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(=O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-16'-one 414.62 313275 BXGC0008462 Oleragenoside C42H64O16 QUKCKUMUBOPETR-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H64O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,18,20-32,34-35,43,45-51H,8-17H2,1-6H3,(H,52,53 6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 824.95 76401311 BXGC0008463 Gibberellin A123 C20H28O6 PIKIDCPJSQIMHW-UHFFFAOYSA-N CC12CCCC(C)(C1C(C(O)=O)C13CC(=C)C(O)(C1)C(O)CC23)C(O)=O InChI=1S/C20H28O6/c1-10-8-19-9-20(10,26)12(21)7-11(19)17(2)5-4-6-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25) 11,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 364.43 131752101 BXGC0008464 Gibberellin A125 C20H26O7 RYEQDBJAVSWVOI-UHFFFAOYSA-N CC1(CCCC2(C=O)C3CC(O)C4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O InChI=1S/C20H26O7/c1-10-7-19-8-20(10,27)12(22)6-11(19)18(9-21)5-3-4-17(2,16(25)26)14(18)13(19)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26) 8-formyl-11,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 378.42 131752102 BXGC0008465 Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] C36H52O14 AZXOOWUNELCFPH-UHFFFAOYSA-N CC1OC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3 5-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-14-yl}-2H-pyran-2-one 708.79 131752103 BXGC0008466 Urs-13(18)-en-3beta-yl acetate C32H52O2 IKRLOJLDFINHCU-QBXPSLMRSA-N C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(C)=O)C(C)(C)C5CC[C@@]34C)=C2[C@H]1C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,24-26H,10-19H2,1-9H3/t20-,21+,24?,25?,26?,29-,30+,31-,32-/m1/s1 (6aR,6bS,8aR,11R,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-yl acetate 468.75 131752116 BXGC0008467 (3beta,6alpha,19alpha)-3,6,19-Trihydroxy-12-ursen-28-oic acid C30H48O5 JPGOJQJBPLCRQP-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC34C)C2C1(C)O)C(O)=O InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34) 1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 488.7 14355557 BXGC0008468 epsilon,epsilon-Carotene-3,3'-dione C40H52O2 IMFOMPZKWQBDLQ-NRERWQMGSA-N C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20- 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one 564.84 BXGC0008469 3-Epioleanolic acid C30H48O3 MIJYXULNPSFWEK-KDQGZELNSA-N [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28+,29+,30-/m0/s1 (4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 456.7 11869658 50241532 CHEMBL486382 BXGC0008470 28-Glucosyloleanolic acid 3-arabinoside C41H66O12 VXRNZMDDBZNPKJ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C41H66O12/c1-36(2)14-16-41(35(49)53-34-32(48)30(46)29(45)24(19-42)51-34)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-33-31(47)28(44)23(43)20-50-33/h8,22-34,42-48H,9-20H2,1-7H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 750.96 74951269 BXGC0008471 Eleutheroside M C59H96O25 NVSLBOBPSCMMSO-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75- 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b 1205.38 14036569 BXGC0008472 Eleutheroside L C59H96O25 HIFPOHSXFYSEJA-UHFFFAOYSA-N CC1OC(OC2COC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(COC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C(O)C(O)C4O)C3(C)C)C(O)C2O)C(O)C(O)C1O InChI=1S/C59H96O25/c1-24-34(61)38(65)43(70)50(77-24)80-30-23-76-49(42(69)37(30)64)82-33-13-14-56(7)31(55(33,5)6)12-15-58(9)32(56)11-10-26-27-20-54(3,4)16-18-59(27,19-17-57(26,58)8)53(74)84-52-45(72)40(67)36(63)29(81-52)22-75-48-46(73)41(68)47(28(21-60)79- 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b 1205.38 131752117 BXGC0008473 3-Hexadecanoyloleanolic acid C46H78O4 WAESUNHGNAUFBW-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)C InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,35-38H,9-22,24-33H2,1-8H3,(H,48,49) 10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 695.11 14138830 BXGC0008474 Araliasaponin II C47H76O19 YDZLBSWZAGVYGM-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H76O19/c1-42(2)13-14-47(41(60)66-40-35(58)33(56)31(54)25(18-49)63-40)22(15-42)21-7-8-27-43(3)11-10-29(44(4,20-50)26(43)9-12-45(27,5)46(21,6)16-28(47)52)64-38-36(59)37(23(51)19-61-38)65-39-34(57)32(55)30(53)24(17-48)62-39/h7,22-40,48-59H,8-20H2 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene 945.09 85212326 BXGC0008475 Garcimangosone B C24H24O6 KPEKAHVOTOEHJF-UHFFFAOYSA-N COC1=C2OC(C)(C)CCC2=C2C(=O)C3=C(OC2=C1)C=C1OC(C)(C)C=CC1=C3O InChI=1S/C24H24O6/c1-23(2)8-6-12-14(29-23)10-16-19(20(12)25)21(26)18-13-7-9-24(3,4)30-22(13)17(27-5)11-15(18)28-16/h6,8,10-11,25H,7,9H2,1-5H3 22-hydroxy-10-methoxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.0?,?.01?,21]docosa-1(14),3,9,11,15,19,21-heptaen-2-one 408.44 11143989 BXGC0008476 5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol C40H56O2 LLQCIZOXARRMDO-YVLVXPTKSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CCCC2(C)C InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+ 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol 568.87 131752119 BXGC0008477 Muricin F C35H62O7 DMJPRIIHIZGOBN-SSZFMOIBSA-N CCCCC(O)C(O)C\C=C/CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13- 3-(2-hydroxy-14-{5-[(4Z)-1,7,8-trihydroxydodec-4-en-1-yl]oxolan-2-yl}tetradecyl)-5-methyl-2,5-dihydrofuran-2-one 594.86 131752120 BXGC0008478 Muricin G C35H62O7 CYINDKRPEUGVGU-KHPPLWFESA-N CCCCCCCC\C=C/CCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h10-11,25,27,29-34,36-39H,3-9,12-24,26H2,1-2H3/b11-10- 5-methyl-3-(2,8,13-trihydroxy-13-{5-[(4Z)-1-hydroxytridec-4-en-1-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one 594.86 131752121 BXGC0008479 Muricin E C33H60O7 ZJOXRHQHOYSIEO-UHFFFAOYSA-N CCCCCCCC(O)C(O)CCCCCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C33H60O7/c1-3-4-5-7-13-18-29(35)30(36)19-14-10-15-20-31(37)32-22-21-28(40-32)17-12-9-6-8-11-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3 3-{2-hydroxy-9-[5-(1,7,8-trihydroxypentadecyl)oxolan-2-yl]nonyl}-5-methyl-2,5-dihydrofuran-2-one 568.83 85396308 BXGC0008480 Muricin D C33H60O7 WYLPUBYVBIPLKH-UHFFFAOYSA-N CCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C33H60O7/c1-3-4-5-10-15-18-29(35)30(36)20-21-31(37)32-22-19-28(40-32)17-14-12-9-7-6-8-11-13-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3 3-{2-hydroxy-12-[5-(1,4,5-trihydroxydodecyl)oxolan-2-yl]dodecyl}-5-methyl-2,5-dihydrofuran-2-one 568.83 74999875 BXGC0008481 Muricin C C35H64O7 PSEVENSSBONHMB-UHFFFAOYSA-N CCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O7/c1-3-4-5-12-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-14-11-9-7-6-8-10-13-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 3-{2-hydroxy-14-[5-(1,4,5-trihydroxydodecyl)oxolan-2-yl]tetradecyl}-5-methyl-2,5-dihydrofuran-2-one 596.88 75069706 BXGC0008482 Muricin A C35H64O7 HHCQNIINSIODRY-UHFFFAOYSA-N CCCCCC(O)C(O)CCCCCCC(O)C1CCC(CCCCCCCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O7/c1-3-4-13-20-31(37)32(38)21-16-11-12-17-22-33(39)34-24-23-30(42-34)19-15-10-8-6-5-7-9-14-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 3-{2-hydroxy-12-[5-(1,8,9-trihydroxytetradecyl)oxolan-2-yl]dodecyl}-5-methyl-2,5-dihydrofuran-2-one 596.88 75069705 BXGC0008483 Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) C32H38O17 TVWBWDIJOLFFCK-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1 InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-11-32(28(40)27(47-30(23)42)19(10-34)48-32)49-31-26(39)25(38)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3 14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0?,?]tetradecane-3,8-dione 694.63 131752122 BXGC0008484 6b-Hydroxy-8b-methoxy-7(11)-eremophilen-12,8-olide C16H24O4 UTOHVMLCPJSXEB-UHFFFAOYSA-N COC12CC3CCCC(C)C3(C)C(O)C1=C(C)C(=O)O2 InChI=1S/C16H24O4/c1-9-6-5-7-11-8-16(19-4)12(10(2)14(18)20-16)13(17)15(9,11)3/h9,11,13,17H,5-8H2,1-4H3 4-hydroxy-9a-methoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 280.36 131752123 BXGC0008485 Atrovirinone C25H28O8 AATISISCRVORPT-UHFFFAOYSA-N COC(=O)C1=C(OC2=C(OC)C(=O)C(CC=C(C)C)=C(CC=C(C)C)C2=O)C=C(O)C=C1O InChI=1S/C25H28O8/c1-13(2)7-9-16-17(10-8-14(3)4)22(29)24(23(31-5)21(16)28)33-19-12-15(26)11-18(27)20(19)25(30)32-6/h7-8,11-12,26-27H,9-10H2,1-6H3 methyl 2,4-dihydroxy-6-{[2-methoxy-4,5-bis(3-methylbut-2-en-1-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl]oxy}benzoate 456.49 9981481 CHEMBL459620 BXGC0008486 Atrovirisidone C24H26O7 KGIATYCAIYWYED-UHFFFAOYSA-N COC1=C(O)C(CC=C(C)C)=C(CC=C(C)C)C2=C1OC1=CC(O)=CC(O)=C1C(=O)O2 InChI=1S/C24H26O7/c1-12(2)6-8-15-16(9-7-13(3)4)21-23(22(29-5)20(15)27)30-18-11-14(25)10-17(26)19(18)24(28)31-21/h6-7,10-11,25-27H,8-9H2,1-5H3 5,12,14-trihydroxy-4-methoxy-6,7-bis(3-methylbut-2-en-1-yl)-2,9-dioxatricyclo[9.4.0.03,?]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one 426.46 10342405 CHEMBL464480 BXGC0008487 Garcimangosone A C28H28O6 SSITWAPGVBPANU-UHFFFAOYSA-N CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1C(=O)C1=C(O2)C=C2OC(C)(C)C=CC2=C1O InChI=1S/C28H28O6/c1-14(2)7-8-16-20-24(31)21-19(13-18-15(22(21)29)9-11-27(3,4)33-18)32-26(20)23(30)17-10-12-28(5,6)34-25(16)17/h7,9-13,29-30H,8H2,1-6H3 5,12-dihydroxy-2,2,9,9-tetramethyl-14-(3-methylbut-2-en-1-yl)-9,13-dihydro-2H-1,6,8-trioxapentacen-13-one 460.52 10874207 BXGC0008488 Garcimangosone C C23H24O7 VPNBQMUAQMFCCW-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C2=C(OC(C)(C)C(O)C2)C=C3O)C=C1O InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3 3,6,8,11-tetrahydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one 412.43 10916629 BXGC0008489 1,4-Dimethoxyglucobrassicin C18H24N2O11S2 OTCXWQPXFQXGTP-CPNJWEJPSA-N CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2OC InChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+ {[(E)-[2-(1,4-dimethoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 508.52 131752125 BXGC0008490 Romucosine A C19H19NO4 WMSBEBIDBZELHC-UHFFFAOYSA-N COC(=O)N1CCC2=CC(O)=C(OC)C3=C2C1CC1=C3C=CC=C1 InChI=1S/C19H19NO4/c1-23-18-15(21)10-12-7-8-20(19(22)24-2)14-9-11-5-3-4-6-13(11)17(18)16(12)14/h3-6,10,14,21H,7-9H2,1-2H3 methyl 15-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate 325.36 131752126 BXGC0008491 N-Methoxycarbonyl-N-nornuciferine C20H21NO4 NZPPZYPCWOGFIQ-UHFFFAOYSA-N COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C=CC=C1 InChI=1S/C20H21NO4/c1-23-16-11-13-8-9-21(20(22)25-3)15-10-12-6-4-5-7-14(12)18(17(13)15)19(16)24-2/h4-7,11,15H,8-10H2,1-3H3 methyl 15,16-dimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate 339.39 49840374 BXGC0008492 Romucosine B C19H18ClNO4 FFSNCZHOAOMPLR-UHFFFAOYSA-N COC(=O)N1CCC2=C(Cl)C(O)=C(OC)C3=C2C1CC1=C3C=CC=C1 InChI=1S/C19H18ClNO4/c1-24-18-15-11-6-4-3-5-10(11)9-13-14(15)12(16(20)17(18)22)7-8-21(13)19(23)25-2/h3-6,13,22H,7-9H2,1-2H3 methyl 14-chloro-15-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate 359.8 85152934 BXGC0008493 2,6-Dimethyl-3,7-octadiene-2,6-diol C10H18O2 QEOHJVNDENHRCH-VOTSOKGWSA-N CC(C)(O)\C=C\CC(C)(O)C=C InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+ (3E)-2,6-dimethylocta-3,7-diene-2,6-diol 170.25 5352451 BXGC0008494 delta-Terpineol C10H18O SQIFACVGCPWBQZ-UHFFFAOYSA-N CC(C)(O)C1CCC(=C)CC1 InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h9,11H,1,4-7H2,2-3H3 2-(4-methylidenecyclohexyl)propan-2-ol 154.25 81722 BXGC0008495 gamma-Terpineol C10H18O NNRLDGQZIVUQTE-UHFFFAOYSA-N CC(C)=C1CCC(C)(O)CC1 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h11H,4-7H2,1-3H3 1-methyl-4-(propan-2-ylidene)cyclohexan-1-ol 154.25 11467 BXGC0008496 gamma-Terpinene C10H16 YKFLAYDHMOASIY-UHFFFAOYSA-N CC(C)C1=CCC(C)=CC1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene 136.24 7461 CHEMBL449693 BXGC0008497 p-Menth-3-en-1-ol C10H18O XJWZDXFFNOMMTD-UHFFFAOYSA-N CC(C)C1=CCC(C)(O)CC1 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,8,11H,5-7H2,1-3H3 1-methyl-4-(propan-2-yl)cyclohex-3-en-1-ol 154.25 11468 BXGC0008498 beta-Terpineol C10H18O RUJPNZNXGCHGID-UHFFFAOYSA-N CC(=C)C1CCC(C)(O)CC1 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3 1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 8748 CHEMBL3184678 BXGC0008499 beta-Terpinene C10H16 SCWPFSIZUZUCCE-UHFFFAOYSA-N CC(C)C1=CCC(=C)CC1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3 4-methylidene-1-(propan-2-yl)cyclohex-1-ene 136.23 66841 BXGC0008500 Oleuropeic acid C10H16O3 BFYWJELXORKNFO-UHFFFAOYSA-N CC(C)(O)C1CCC(=CC1)C(O)=O InChI=1S/C10H16O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3,8,13H,4-6H2,1-2H3,(H,11,12) 4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carboxylic acid 184.23 12313716 CHEMBL1077602 BXGC0008501 Piperitenone C10H14O HKZQJZIFODOLFR-UHFFFAOYSA-N CC(C)=C1CCC(C)=CC1=O InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3 3-methyl-6-(propan-2-ylidene)cyclohex-2-en-1-one 150.22 381152 CHEMBL54161 BXGC0008502 alpha-Turmerone C15H22O XOCANRBEOZQNAQ-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1CC=C(C)C=C1 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-7,9,13-14H,8,10H2,1-4H3 2-methyl-6-(4-methylcyclohexa-2,4-dien-1-yl)hept-2-en-4-one 218.33 14632996 BXGC0008503 Santene hydrate C9H16O DXAQHKPBQZSMSM-UHFFFAOYSA-N CC1C2CCC(C2)C1(C)O InChI=1S/C9H16O/c1-6-7-3-4-8(5-7)9(6,2)10/h6-8,10H,3-5H2,1-2H3 2,3-dimethylbicyclo[2.2.1]heptan-2-ol 140.22 12315274 BXGC0008504 Mozambioside C26H36O10 FNIBRRHOZLASGI-UHFFFAOYSA-N CC12CC(=O)C3=C(C=CO3)C1CCC13CC(CC(OC4OC(CO)C(O)C(O)C4O)C21)C(O)(CO)C3 InChI=1S/C26H36O10/c1-24-8-15(29)21-13(3-5-34-21)14(24)2-4-25-7-12(26(33,10-25)11-28)6-16(22(24)25)35-23-20(32)19(31)18(30)17(9-27)36-23/h3,5,12,14,16-20,22-23,27-28,30-33H,2,4,6-11H2,1H3 17-hydroxy-17-(hydroxymethyl)-12-methyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[14.2.1.01,13.0?,12.0?,?]nonadeca-5(9),6-dien-10-one 508.56 73822377 BXGC0008505 Cafamarine C26H36O10 TXMUQQBIIGAMBQ-UHFFFAOYSA-N OCC1OC(OCC2(O)CC34CC2CCC3C2(CO)CC(=O)C3=C(C=CO3)C2CC4)C(O)C(O)C1O InChI=1S/C26H36O10/c27-9-17-19(30)20(31)21(32)23(36-17)35-12-26(33)10-24-5-3-15-14-4-6-34-22(14)16(29)8-25(15,11-28)18(24)2-1-13(26)7-24/h4,6,13,15,17-21,23,27-28,30-33H,1-3,5,7-12H2 17-hydroxy-12-(hydroxymethyl)-17-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-8-oxapentacyclo[14.2.1.01,13.0?,12.0?,?]nonadeca-5(9),6-dien-10-one 508.56 131752127 BXGC0008506 Gibberellin A77 C19H24O6 BQOOPWCLYXZXSL-OBDJNFEBSA-N [H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)CCC[C@@]21OC3=O InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 BXGC0008507 (1alpha,4alpha,5beta,6alpha,11betaH)-1,4-Epoxy-5-hydroxy-10(14)-germacren-12,6-olide C15H22O4 XJRRUWSFQFWDFM-UHFFFAOYSA-N CC1C2CCC(=C)C3CCC(C)(O3)C(O)C2OC1=O InChI=1S/C15H22O4/c1-8-4-5-10-9(2)14(17)18-12(10)13(16)15(3)7-6-11(8)19-15/h9-13,16H,1,4-7H2,2-3H3 2-hydroxy-1,6-dimethyl-10-methylidene-4,14-dioxatricyclo[9.2.1.03,?]tetradecan-5-one 266.33 131752129 BXGC0008508 cis-Isopulegone C10H18O GMYHXOPIKMGWOM-UHFFFAOYSA-N CC(=C)C1CCC(CO)CC1 InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3 [4-(prop-1-en-2-yl)cyclohexyl]methanol 154.25 519954 BXGC0008509 p-Menth-1-en-9-ol C10H18O ZTYHGIAOVUPAAH-UHFFFAOYSA-N CC(CO)C1CCC(C)=CC1 InChI=1S/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3 2-(4-methylcyclohex-3-en-1-yl)propan-1-ol 154.25 86753 BXGC0008510 6,8-Epoxy-p-menth-2-ene C10H16O OVUFWOJDFGZYRB-UHFFFAOYSA-N CC1C=CC2CC1OC2(C)C InChI=1S/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4-5,7-9H,6H2,1-3H3 4,7,7-trimethyl-6-oxabicyclo[3.2.1]oct-2-ene 152.23 72746984 BXGC0008511 Terpinolene oxide C10H16O RTLTXXDTPFWZLO-UHFFFAOYSA-N CC1=CCC2(CC1)OC2(C)C InChI=1S/C10H16O/c1-8-4-6-10(7-5-8)9(2,3)11-10/h4H,5-7H2,1-3H3 2,2,6-trimethyl-1-oxaspiro[2.5]oct-5-ene 152.23 107303 BXGC0008512 p-Mentha-3,8-dien-1-ol C10H16O ZAGYKNAXCCJVSM-UHFFFAOYSA-N CC(=C)C1=CCC(C)(O)CC1 InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,11H,1,5-7H2,2-3H3 1-methyl-4-(prop-1-en-2-yl)cyclohex-3-en-1-ol 152.23 78385250 BXGC0008513 Carvone oxide C10H14O2 YGMNGQDLUQECTO-UHFFFAOYSA-N CC(=C)C1CC2OC2(C)C(=O)C1 InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3 1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptan-2-one 166.22 100031 BXGC0008514 5-Hydroxy-p-mentha-6,8-dien-2-one C10H14O2 IQBZOAYOGMNFPL-UHFFFAOYSA-N CC(=C)C1CC(=O)C(C)=CC1O InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,8,10,12H,1,5H2,2-3H3 4-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one 166.22 14379178 BXGC0008515 2-Hydroxy-p-mentha-1,8-dien-6-one C10H14O2 XPEAPCMHDFIXFL-UHFFFAOYSA-N CC(=C)C1CC(O)=C(C)C(=O)C1 InChI=1S/C10H14O2/c1-6(2)8-4-9(11)7(3)10(12)5-8/h8,11H,1,4-5H2,2-3H3 3-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one 166.22 380816 CHEMBL2003333 BXGC0008516 p-Mentha-1,3,8-triene C10H14 XNMPFDIYAMOYRM-UHFFFAOYSA-N CC(=C)C1=CC=C(C)CC1 InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3 1-methyl-4-(prop-1-en-2-yl)cyclohexa-1,3-diene 134.22 176983 BXGC0008517 p-Mentha-1,8-dien-4-ol C10H16O OVKDFILSBMEKLT-UHFFFAOYSA-N CC(=C)C1(O)CCC(C)=CC1 InChI=1S/C10H16O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,11H,1,5-7H2,2-3H3 4-methyl-1-(prop-1-en-2-yl)cyclohex-3-en-1-ol 152.23 527428 BXGC0008518 p-Menth-1-en-5-ol C10H18O UDQXLNRIDGDFAR-UHFFFAOYSA-N CC(C)C1CC=C(C)CC1O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h4,7,9-11H,5-6H2,1-3H3 3-methyl-6-(propan-2-yl)cyclohex-3-en-1-ol 154.25 68124095 BXGC0008519 (??)-p-Mentha-1,8-dien-10-yl acetate C12H18O2 BCTDJPZNMXPMIA-UHFFFAOYSA-N CC(=O)OCC(=C)C1CCC(C)=CC1 InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,12H,2,5-8H2,1,3H3 2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-yl acetate 194.27 61781 BXGC0008520 p-Mentha-1,8-dien-10-ol C10H16O UIMAEYMKYMNCGW-UHFFFAOYSA-N CC1=CCC(CC1)C(=C)CO InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,10-11H,2,4-7H2,1H3 2-(4-methylcyclohex-3-en-1-yl)prop-2-en-1-ol 152.24 527143 BXGC0008521 6,8-Epoxy-p-menthane C10H18O MGRKVRJGCZXQGW-UHFFFAOYSA-N CC1CCC2CC1OC2(C)C InChI=1S/C10H18O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h7-9H,4-6H2,1-3H3 4,7,7-trimethyl-6-oxabicyclo[3.2.1]octane 154.25 14021140 BXGC0008522 p-Menthan-1-ol C10H20O CMLYGGFIXXLYQT-UHFFFAOYSA-N CC(C)C1CCC(C)(O)CC1 InChI=1S/C10H20O/c1-8(2)9-4-6-10(3,11)7-5-9/h8-9,11H,4-7H2,1-3H3 1-methyl-4-(propan-2-yl)cyclohexan-1-ol 156.27 89437 BXGC0008523 trans-p-Menth-2-ene-1,4-diol C10H18O2 WHOYVNZMAORLBI-UHFFFAOYSA-N CC(C)C1(O)CCC(C)(O)C=C1 InChI=1S/C10H18O2/c1-8(2)10(12)6-4-9(3,11)5-7-10/h4,6,8,11-12H,5,7H2,1-3H3 1-methyl-4-(propan-2-yl)cyclohex-2-ene-1,4-diol 170.25 300085 BXGC0008524 Cichoralexin C15H20O3 FJKWKEZAHVWIOR-UHFFFAOYSA-N CC1C2CCC(C)C3C(C2OC1=O)C(C)=CC3=O InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3 3,6,9-trimethyl-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 248.32 5315718 BXGC0008525 2-Hydroxy-2,6,6-trimethylcyclohexanone C9H16O2 FWCGLHYHGUHPRY-UHFFFAOYSA-N CC1(C)CCCC(C)(O)C1=O InChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3 2-hydroxy-2,6,6-trimethylcyclohexan-1-one 156.22 101115 BXGC0008526 Hop ether C10H16O PSYUARCNIZCTFI-UHFFFAOYSA-N CC1(C)OCC2C1CCC2=C InChI=1S/C10H16O/c1-7-4-5-9-8(7)6-11-10(9,2)3/h8-9H,1,4-6H2,2-3H3 1,1-dimethyl-4-methylidene-hexahydro-1H-cyclopenta[c]furan 152.23 556518 BXGC0008527 3,4-Dimethyl-1,2-cyclopentanedione C7H10O2 WGAVDEVFJDQIMZ-UHFFFAOYSA-N CC1CC(=O)C(=O)C1C InChI=1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3 3,4-dimethylcyclopentane-1,2-dione 126.15 61633 BXGC0008528 3,5-Dimethyl-1,2-cyclopentanedione C7H10O2 MIDXCONKKJTLDX-UHFFFAOYSA-N CC1CC(C)C(=O)C1=O InChI=1S/C7H10O2/c1-4-3-5(2)7(9)6(4)8/h4-5H,3H2,1-2H3 3,5-dimethylcyclopentane-1,2-dione 126.15 61634 CHEMBL3183686 BXGC0008529 Oleoside C16H22O11 PNMNSRMFRJNZFD-KXFIGUGUSA-N C\C=C1/C(OC2OC(CO)C(O)C(O)C2O)OC=C(C1CC(O)=O)C(O)=O InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/b6-2- (3Z)-4-(carboxymethyl)-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid 390.34 BXGC0008530 Deoxyloganic acid C16H24O9 DSXFHNSGLYXPNG-UHFFFAOYSA-N CC1CCC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22) 7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid 360.36 4490284 BXGC0008531 gamma1-Cadinene C15H24 COEMCKKNQLRLNH-UHFFFAOYSA-N CC(C)C1CC=C(C)C2CCC(=C)CC12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,10,13-15H,3,5,7-9H2,1-2,4H3 8-methyl-3-methylidene-5-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene 204.35 12358778 BXGC0008532 1-Epi-bicyclosesquiphellandrene C15H24 RNDFUOKDULDZPR-UHFFFAOYSA-N CC(C)C1CCC(C)C2CCC(=C)C=C12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3 4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene 204.35 521496 BXGC0008533 Epicubenol C15H26O COGPRPSWSKLKTF-UHFFFAOYSA-N CC(C)C1CCC(C)C2(O)CCC(C)=CC12 InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3 4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol 222.37 519857 BXGC0008534 Tirucallol C30H50O CAHGCLMLTWQZNJ-HGKXYCPESA-N [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](C)CCC=C(C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25-,26-,28+,29-,30+/m0/s1 (2S,5S,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 101257 BXGC0008535 28-Hydroxy-14-taraxeren-3-one C30H48O2 YZWJBLKYECYVAO-UHFFFAOYSA-N CC1(C)CCC2(CO)CC=C3C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(C)C2C1 InChI=1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23,31H,8-9,11-19H2,1-7H3 8a-(hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one 440.7 73811137 BXGC0008536 (3b,7b,22x)-Cucurbita-5,24-diene-3,7,23-triol 7-glucoside C36H60O8 POYBZOIHJHDZFP-UHFFFAOYSA-N CC(CC(O)C=C(C)C)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C InChI=1S/C36H60O8/c1-19(2)15-21(38)16-20(3)22-11-12-36(8)31-25(43-32-30(42)29(41)28(40)26(18-37)44-32)17-24-23(9-10-27(39)33(24,4)5)34(31,6)13-14-35(22,36)7/h15,17,20-23,25-32,37-42H,9-14,16,18H2,1-8H3 2-{[5-hydroxy-14-(4-hydroxy-6-methylhept-5-en-2-yl)-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 620.86 14807326 BXGC0008537 Glycinoeclepin B C31H42O9 RMMQUGYNWLQNHP-YELRAYEVSA-N O[C@@H](C[C@@H](C)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@@H](OC(=O)C)[C@@]12C)C[C@]12CC[C@H](O1)C(C)(C)C2=O)\C=C(/C)C(O)=O InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1 (1S,7R,7aS)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid 558.66 131752130 BXGC0008538 Glycinoeclepin C C29H38O8 QEICCHKVLICFMW-FRVSWPNOSA-N C[C@@H]1CC(O[C@@H]2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17?,19-,20+,21-,27-,28+,29+/m1/s1 (2S,4R,4aS,4bR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid 514.61 BXGC0008539 Glycinoeclepin A C25H34O7 XOLYVYHBERHQBZ-FMNVCWJRSA-N C[C@H](CC(O)=O)[C@]1(C)CC=C2C(C(O)=O)=C(C[C@]34CC[C@H](O3)C(C)(C)C4=O)C[C@@H](O)[C@@]12C InChI=1S/C25H34O7/c1-13(10-18(27)28)23(4)8-6-15-19(20(29)30)14(11-16(26)24(15,23)5)12-25-9-7-17(32-25)22(2,3)21(25)31/h6,13,16-17,26H,7-12H2,1-5H3,(H,27,28)(H,29,30)/t13-,16-,17+,23+,24+,25+/m1/s1 (1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-7-hydroxy-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid 446.53 14010691 BXGC0008540 Cyclodehydroisolubimin C15H22O2 YHIWYGHFGRMQMO-UHFFFAOYSA-N CC(=C)C1CCC2(C1)C1COC2(C)CC(=O)C1 InChI=1S/C15H22O2/c1-10(2)11-4-5-15(7-11)12-6-13(16)8-14(15,3)17-9-12/h11-12H,1,4-9H2,2-3H3 5-methyl-4'-(prop-1-en-2-yl)-6-oxaspiro[bicyclo[3.2.1]octane-8,1'-cyclopentane]-3-one 234.33 14258974 BXGC0008541 Armillaric acid C23H28O7 AOCKXACXCVTXBB-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=C(C(O)=O)C12O InChI=1S/C23H28O7/c1-11-5-13(24)7-16(25)18(11)20(28)30-17-10-22(4)15-9-21(2,3)8-12(15)6-14(19(26)27)23(17,22)29/h5-7,12,15,17,24-25,29H,8-10H2,1-4H3,(H,26,27) 2-(2,4-dihydroxy-6-methylbenzoyloxy)-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]indene-3-carboxylic acid 416.46 53461967 BXGC0008542 Melleolide C C24H32O8 XXMVVKDVYBWXPQ-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O)C(C)=C1 InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3 2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 448.51 14166113 BXGC0008543 Melleolide D C24H31ClO8 PSCSRVBGZZBKIW-UHFFFAOYSA-N COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(CO)C23O)C(O)=C1 InChI=1S/C24H31ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,15,18-19,26-28,30-31H,8-10H2,1-5H3 2a,4a,7-trihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate 482.95 14166115 BXGC0008544 Melledonal B C23H27ClO8 HAJBXIZSTZMKOC-UHFFFAOYSA-N CC1=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(C=O)C23O)C(O)=CC(O)=C1Cl InChI=1S/C23H27ClO8/c1-10-15(12(26)5-13(27)16(10)24)19(29)32-14-7-21(4)17-18(28)20(2,3)9-22(17,30)6-11(8-25)23(14,21)31/h5-6,8,14,17-18,26-28,30-31H,7,9H2,1-4H3 3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate 466.91 76046882 BXGC0008545 Rotundifolone C10H14O2 AKASWINDKIEEBO-UHFFFAOYSA-N CC(C)=C1CCC2(C)OC2C1=O InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3 6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one 166.22 61942 BXGC0008546 19'-Hexanoyloxymytiloxanthin C46H64O6 LIBOJHYHDLWKKI-ZOKYUFNTSA-N CCCCCC(=O)OC\C(=C\C=C/C(/C)=C\C=C\C=C(/C)\C=C/C=C(\C)C(=O)CC1(O)C(C)CC(=O)CC1(C)C)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16-,21-17-,33-18+,34-19-,35- (2E,4Z,6Z,8E,10E,12Z,14E)-17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2-[2-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)ethynyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl hexanoate 713 131752132 BXGC0008547 1-Isopropyl-2-methylbenzene C10H14 WWRCMNKATXZARA-UHFFFAOYSA-N CC(C)C1=CC=CC=C1C InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 1-methyl-2-(propan-2-yl)benzene 134.22 10703 BXGC0008548 1-Isopropyl-3-methylbenzene C10H14 XCYJPXQACVEIOS-UHFFFAOYSA-N CC(C)C1=CC=CC(C)=C1 InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3 1-methyl-3-(propan-2-yl)benzene 134.22 10812 BXGC0008549 Betanidin 5-[E-feruloyl-(->5)-apiosyl-(1->2)-glucoside] C39H42N2O20 KNQKLMDWXLOVGM-UHFFFAOYSA-N COC1=C([O-])C=CC(\C=C\C(=O)OCC2(O)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1 InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)43)3-5-29(45)57-15-39(55)16-58-38(33(39)48)61-32-31(47)30(46)28(14-42)60-37(32)59-27-12-19-11-23(36(53)54)41(22(19)13-25(27)44)7-6-18-8-20(34(49)50)40-21(9-18)35(51)52/h2-8,10,12-13,21,23,28,30-33,37-38,42,46- (1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-[(3-{[3,4-dihydroxy-4-({[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-dihydro 858.75 131752133 BXGC0008550 Cymbopogone C30H50O XMXDAZKCHXDKLX-UHFFFAOYSA-N CC(C)C1CCC2(C)CCC3(C)C4CCC5(C)C(C)C(=O)CCC5C4(C)CCC3(C)C12 InChI=1S/C30H50O/c1-19(2)21-11-13-26(4)15-17-29(7)24-12-14-27(5)20(3)22(31)9-10-23(27)28(24,6)16-18-30(29,8)25(21)26/h19-21,23-25H,9-18H2,1-8H3 2,5,10,13,18,19-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-one 426.72 131752135 BXGC0008551 Katononic acid C30H46O3 CGZZFWMLSVHLFZ-UHFFFAOYSA-N CC1(C)C2CCC3(C)C(CC=C4C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33) 2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 454.68 495453 BXGC0008552 (3alpha,16alpha)-13(18)-Oleanene-3,16-diol C30H50O2 RTLXJEJRLWILSU-UXDAAGEOSA-N CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]34C)=C2C1 InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21?,22?,23-,24-,27+,28+,29-,30-/m1/s1 (3R,6aR,6bS,8R,8aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicene-3,8-diol 442.72 131751602 BXGC0008553 Istanbulin A C15H20O4 HYBIDSYXKTYHCM-UHFFFAOYSA-N CC1CCC(=O)C2CC3(O)OC(=O)C(C)=C3CC12C InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h8,11,18H,4-7H2,1-3H3 9a-hydroxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,8-dione 264.32 12304519 BXGC0008554 Ethiin C5H11NO3S CSZTZFUEOCFFJH-UHFFFAOYSA-N CCS(=O)CC(N)C(O)=O InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) 2-amino-3-(ethanesulfinyl)propanoic acid 165.21 487523 BXGC0008555 1alpha-Hydroxyarbusculin A C15H22O4 LVABKRFKENTQBT-UHFFFAOYSA-N CC1(O)CCC(O)C2(C)CCC3C(OC(=O)C3=C)C12 InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3 6,9-dihydroxy-5a,9-dimethyl-3-methylidene-dodecahydronaphtho[1,2-b]furan-2-one 266.33 74426514 BXGC0008556 3,7(11)-Eudesmadiene C15H24 WNRBYZQFEBIUGD-UHFFFAOYSA-N CC(C)=C1CCC2(C)CCC=C(C)C2C1 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,14H,5,7-10H2,1-4H3 4a,8-dimethyl-2-(propan-2-ylidene)-1,2,3,4,4a,5,6,8a-octahydronaphthalene 204.35 522296 BXGC0008557 (+)-4,11-Eudesmadien-3-one C15H22O KUFXJZXMWHNCEH-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCC(=O)C(C)=C2C1 InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3 1,4a-dimethyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 218.33 273568 BXGC0008558 3-Oxo-18-dehydroursolic acid C30H44O3 SHLWEZVZPAYIHX-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O InChI=1S/C30H44O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-22H,9-17H2,1-7H3,(H,32,33) 1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid 452.67 14707579 BXGC0008559 beta-Caryophyllene alcohol C15H26O FUQAYSQLAOJBBC-UHFFFAOYSA-N CC1(C)CC2C1CCC1(C)CCCC2(O)C1 InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3 4,4,8-trimethyltricyclo[6.3.1.02,?]dodecan-1-ol 222.37 61125 CHEMBL1374805 BXGC0008560 Zingiberenol C15H26O VVCHIOKYQRUBED-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC(C)(O)C=C1 InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)14-8-10-15(4,16)11-9-14/h6,8,10,13-14,16H,5,7,9,11H2,1-4H3 1-methyl-4-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-ol 222.37 13213649 BXGC0008561 Curlone C15H22O JIJQKFPGBBEJNF-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-one 218.33 196216 BXGC0008562 Acoragermacrone C15H24O RESNWHKKMVJDFA-HVZNDUSUSA-N CC(C)C1CC\C(C)=C/CC\C(C)=C/C1=O InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14H,5,7-9H2,1-4H3/b12-6-,13-10- (2Z,6Z)-3,7-dimethyl-10-(propan-2-yl)cyclodeca-2,6-dien-1-one 220.35 24976912 BXGC0008563 2-Acetyl-4-methylpyridine C8H9NO HRVQMQWVGKYDCF-UHFFFAOYSA-N CC(=O)C1=NC=CC(C)=C1 InChI=1S/C8H9NO/c1-6-3-4-9-8(5-6)7(2)10/h3-5H,1-2H3 1-(4-methylpyridin-2-yl)ethan-1-one 135.16 564760 BXGC0008564 2-Acetyl-6-methylpyridine C8H9NO FPQMUQPPAYCAME-UHFFFAOYSA-N CC(=O)C1=CC=CC(C)=N1 InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3 1-(6-methylpyridin-2-yl)ethan-1-one 135.16 138872 BXGC0008565 (E)-Resveratrol 3-glucoside 4'-sulfate C20H22O11S OPXYKICHKIQGOV-UPHRSURJSA-N OCC1OC(OC2=CC(\C=C/C3=CC=C(OS(O)(=O)=O)C=C3)=CC(O)=C2)C(O)C(O)C1O InChI=1S/C20H22O11S/c21-10-16-17(23)18(24)19(25)20(30-16)29-15-8-12(7-13(22)9-15)2-1-11-3-5-14(6-4-11)31-32(26,27)28/h1-9,16-25H,10H2,(H,26,27,28)/b2-1- {4-[(Z)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenyl}oxidanesulfonic acid 470.45 131752138 BXGC0008566 (E)-Resveratrol 3-glucoside 5-sulfate C20H22O11S WYPZTOJGOQAJJD-UPHRSURJSA-N OCC1OC(OC2=CC(OS(O)(=O)=O)=CC(\C=C/C3=CC=C(O)C=C3)=C2)C(O)C(O)C1O InChI=1S/C20H22O11S/c21-10-16-17(23)18(24)19(25)20(30-16)29-14-7-12(8-15(9-14)31-32(26,27)28)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1- {3-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}oxidanesulfonic acid 470.45 131752139 BXGC0008567 (E)-Resveratrol 3-(2''-sulfoglucoside) C20H22O11S NSGOKDPIHZLAAL-UPHRSURJSA-N OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(OS(O)(=O)=O)C(O)C1O InChI=1S/C20H22O11S/c21-10-16-17(24)18(25)19(31-32(26,27)28)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1- (4,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid 470.45 131752140 BXGC0008568 (E)-Resveratrol 3-(4''-sulfoglucoside) C20H22O11S AUBJHOOEDBNQCQ-UPHRSURJSA-N OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1OS(O)(=O)=O InChI=1S/C20H22O11S/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1- (4,5-dihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-2-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid 470.45 131752141 BXGC0008569 (E)-Resveratrol 3-(6''-sulfoglucoside) C20H22O11S WOXRJKNGYKAHCY-UPHRSURJSA-N OC1C(COS(O)(=O)=O)OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C1O InChI=1S/C20H22O11S/c21-13-5-3-11(4-6-13)1-2-12-7-14(22)9-15(8-12)30-20-19(25)18(24)17(23)16(31-20)10-29-32(26,27)28/h1-9,16-25H,10H2,(H,26,27,28)/b2-1- [(3,4,5-trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxan-2-yl)methoxy]sulfonic acid 470.45 131752142 BXGC0008570 (Z)-Resveratrol 3-(3''-sulfoglucoside) C20H22O11S GRCHJRYXBWXDQI-UPHRSURJSA-N OCC1OC(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)C(O)C(OS(O)(=O)=O)C1O InChI=1S/C20H22O11S/c21-10-16-17(24)19(31-32(26,27)28)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1- (3,5-dihydroxy-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxan-4-yl)oxidanesulfonic acid 470.45 131752143 BXGC0008571 (8R,8'R)-Secoisolariciresinol 9-glucoside C26H36O11 DRLPXFRWJUZTMG-UHFFFAOYSA-N COC1=C(O)C=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3 2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 524.56 14704357 BXGC0008572 (8S,8'S)-Secoisolariciresinol 9-xyloside C25H34O10 KAXGCKCCFQIHTO-UHFFFAOYSA-N COC1=C(O)C=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C25H34O10/c1-32-21-9-14(3-5-18(21)27)7-16(11-26)17(8-15-4-6-19(28)22(10-15)33-2)12-34-25-24(31)23(30)20(29)13-35-25/h3-6,9-10,16-17,20,23-31H,7-8,11-13H2,1-2H3 2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}oxane-3,4,5-triol 494.53 131752144 BXGC0008573 Isorhamnetin 3-O-[b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] C28H32O16 XROLKJQSNAPGKX-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(33)22(37)26(44-27-23(38)21(36)19(34)16(8-29)42-27)28(40-9)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3 3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 624.54 14238622 BXGC0008574 5,8-Dimethoxychalepensin C18H18O5 KHRPPPVMZUBIOV-UHFFFAOYSA-N COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C(=C2)C(C)(C)C=C InChI=1S/C18H18O5/c1-6-18(2,3)12-9-11-13(20-4)10-7-8-22-14(10)16(21-5)15(11)23-17(12)19/h6-9H,1H2,2-5H3 4,9-dimethoxy-6-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g]chromen-7-one 314.33 101718033 BXGC0008575 Chrysophanol 8-(6-galloylglucoside) C28H24O13 KBGOIDOUXFNKHS-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)C2=O InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3 {3,4,5-trihydroxy-6-[(8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate 568.48 78384671 BXGC0008576 trans-p-Coumaric acid 4-[apiosyl-(1->2)-glucoside] C20H26O12 DAVWDWCHQLSZAZ-ZZXKWVIFSA-N OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C20H26O12/c21-7-12-14(25)15(26)16(32-19-17(27)20(28,8-22)9-29-19)18(31-12)30-11-4-1-10(2-5-11)3-6-13(23)24/h1-6,12,14-19,21-22,25-28H,7-9H2,(H,23,24)/b6-3+ (2E)-3-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}prop-2-enoic acid 458.41 131752145 BXGC0008577 Delphinidin 3-(6-p-coumaroylgalactoside) C30H27O14 DHTPVCYNNWQRMN-UHFFFAOYSA-O OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1 5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 611.53 131752146 BXGC0008578 Delphinidin 3-lathyroside 5-glucoside C32H39O21 SVKUZBZQDMYGEP-UHFFFAOYSA-O OCC1OC(OC2=C3C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C32H38O21/c33-6-18-22(41)24(43)27(46)31(51-18)49-16-4-10(35)3-15-11(16)5-17(28(48-15)9-1-12(36)20(39)13(37)2-9)50-32-29(25(44)23(42)19(7-34)52-32)53-30-26(45)21(40)14(38)8-47-30/h1-5,14,18-19,21-27,29-34,38,40-46H,6-8H2,(H3-,35,36,37,39)/p+1 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 759.64 74818467 BXGC0008579 Delphinidin 3-lathyroside 5-(6''-acetylglucoside) C34H41O22 BPKSCEYQFADAOR-UHFFFAOYSA-O CC(=O)OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,3 5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 801.68 74977043 BXGC0008580 3-Caffeoyl-4-feruloylquinic acid C26H26O12 RKAYMOSEFYVEJU-XEQVNJCQSA-N COC1=C(O)C=CC(\C=C/C(=O)OC2C(O)CC(O)(CC2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C1 InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-24-19(30)12-26(35,25(33)34)13-21(24)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-4-,9-5- 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 530.48 131752147 BXGC0008581 Methyl 3,4-dicaffeoylquinate C27H28O12 RTLCSWCXZWROFK-OZDSWYPASA-N COC(=O)C1(O)CC(O)C(OC(=O)\C=C/C2=CC(OC)=C(O)C=C2)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C27H28O12/c1-36-21-12-16(4-8-18(21)29)6-10-24(33)39-25-20(31)13-27(35,26(34)37-2)14-22(25)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h3-12,20,22,25,28-31,35H,13-14H2,1-2H3/b9-5-,10-6- methyl 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate 544.5 131752148 BXGC0008582 6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide C33H38O23 AAKJOZZAGIRTOJ-UHFFFAOYSA-N OCC1OC(OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C3OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C3=C2O)C(O)C(O)C1O InChI=1S/C33H38O23/c34-6-12-15(37)19(41)23(45)32(52-12)54-27-11(51-31-25(47)21(43)22(44)29(56-31)30(48)49)5-10-14(17(27)39)18(40)28(26(50-10)8-1-3-9(36)4-2-8)55-33-24(46)20(42)16(38)13(7-35)53-33/h1-5,12-13,15-16,19-25,29,31-39,41-47H,6-7H2,(H,48,49) 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 802.64 131752149 BXGC0008583 Pilosin C17H14O7 ASAOSMVQLGTAQO-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(O)C(OC)=C2O InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)11-7-10(18)12-13(19)17(23-2)15(21)14(20)16(12)24-11/h3-7,19-21H,1-2H3 5,7,8-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 330.29 12085264 BXGC0008584 3-Methyl-2-butenyl-(-)-piperitol C25H28O6 NXUQPWMHPDPMCA-HJWRWDBZSA-N COC1=C(O\C=C/C(C)C)C=CC(=C1)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1 InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-11,15,18-19,24-25H,12-14H2,1-3H3/b9-8- 5-[4-(3-methoxy-4-{[(1Z)-3-methylbut-1-en-1-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole 424.49 131752150 BXGC0008585 Patientoside A C19H21ClO8 HEPVWAFOECZRTB-UHFFFAOYSA-N CC(=O)C1=C(O)C2=C(C=CC=C2OC2OC(CO)C(O)C(O)C2O)C(Cl)=C1C InChI=1S/C19H21ClO8/c1-7-12(8(2)22)16(24)13-9(14(7)20)4-3-5-10(13)27-19-18(26)17(25)15(23)11(6-21)28-19/h3-5,11,15,17-19,21,23-26H,6H2,1-2H3 1-(4-chloro-1-hydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one 412.82 85359141 BXGC0008586 Orientaloside C25H32O13 PFGAJVHSRWCMOQ-UHFFFAOYSA-N CC(=O)C1=C(O)C2=C(C=CC=C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C=C1C InChI=1S/C25H32O13/c1-9-6-11-4-3-5-12(16(11)19(31)15(9)10(2)28)35-25-22(34)23(18(30)14(8-27)37-25)38-24-21(33)20(32)17(29)13(7-26)36-24/h3-6,13-14,17-18,20-27,29-34H,7-8H2,1-2H3 1-(8-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-hydroxy-3-methylnaphthalen-2-yl)ethan-1-one 540.51 131752151 BXGC0008587 Debenzoylzucchini factor B C37H53NO3 ZWMUXUKAKHYXMZ-UHFFFAOYSA-N CC1(CO)CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4=CCC3(C)C2C1)OC(=O)C1=CC=C(N)C=C1 InChI=1S/C37H53NO3/c1-32(2)28-13-12-27-26(35(28,5)16-15-30(32)41-31(40)24-8-10-25(38)11-9-24)14-17-37(7)29-22-33(3,23-39)18-19-34(29,4)20-21-36(27,37)6/h8-12,14,28-30,39H,13,15-23,38H2,1-7H3 11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-3-yl 4-aminobenzoate 559.82 131752152 BXGC0008588 Gibberellin A124 C20H26O6 RJLDWXDBZIDMEF-ARCJWRNYSA-N [H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CCC[C@]1(C)C(=O)OC2 InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)12(21)6-11(19)18-5-3-4-17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1 (1R,2R,4S,5S,8S,9S,10S,11S)-4,5-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylic acid 362.42 101717693 BXGC0008589 (R)-8-Acetoxycarvotanacetone C12H18O3 FTCAQUBXEGKQTD-UHFFFAOYSA-N CC(=O)OC(C)(C)C1CC=C(C)C(=O)C1 InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate 210.27 538920 BXGC0008590 Armillaramide C34H69NO4 IVBULNXGVIHEKN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38) N-(1,3,4-trihydroxyoctadecan-2-yl)hexadecanamide 555.92 9807776 BXGC0008591 Tuberceramide C18H39NO3 AERBNCYCJBRYDG-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C(O)C(N)CO InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3 2-aminooctadecane-1,3,4-triol 317.51 248575 BXGC0008592 (x)-1-Nonen-3-yl acetate C11H20O2 PUWRLDPHAKKTKR-UHFFFAOYSA-N CCCCCCC(OC(C)=O)C=C InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3 non-1-en-3-yl acetate 184.28 169364 BXGC0008593 Benzyl 2-methylbutanoate C12H16O2 PTKDIBUNVYIPOD-UHFFFAOYSA-N CCC(C)C(=O)OCC1=CC=CC=C1 InChI=1S/C12H16O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3 benzyl 2-methylbutanoate 192.25 91849 BXGC0008594 N1-trans-Feruloylagmatine C15H22N4O3 UBMDAKWARMURDL-FNORWQNLSA-N COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+ (2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 306.36 46173376 BXGC0008595 3-Hydroxychavicol 1-[rhamnosyl-(1->6)-glucoside] C21H30O11 ORYDHHXIZWIIQT-ONEGZZNKSA-N C\C=C\C1=CC(O)=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C1 InChI=1S/C21H30O11/c1-3-4-10-5-6-12(11(22)7-10)31-21-19(28)17(26)15(24)13(32-21)8-29-20-18(27)16(25)14(23)9(2)30-20/h3-7,9,13-28H,8H2,1-2H3/b4-3+ 2-{2-hydroxy-4-[(1E)-prop-1-en-1-yl]phenoxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol 458.46 131752154 BXGC0008596 (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol C19H16O4 SPLDXWBMWDTALK-UHFFFAOYSA-N OC1C(O)C2=CC=CC3=C2C(C1O)=C(C=C3)C1=CC=C(O)C=C1 InChI=1S/C19H16O4/c20-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(22)19(23)17(14)21/h1-9,17-23H 4-(4-hydroxyphenyl)-2,3-dihydro-1H-phenalene-1,2,3-triol 308.33 74027047 BXGC0008597 4-(3,4-Dihydroxyphenyl)-2,3-dihydro-2,3-dihydroxy-1H-phenalen-1-one C19H14O5 KYFLPCGJIAGYKZ-UHFFFAOYSA-N OC1C(O)C2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC(O)=C(O)C=C1 InChI=1S/C19H14O5/c20-13-7-5-10(8-14(13)21)11-6-4-9-2-1-3-12-15(9)16(11)18(23)19(24)17(12)22/h1-8,18-21,23-24H 4-(3,4-dihydroxyphenyl)-2,3-dihydroxy-2,3-dihydro-1H-phenalen-1-one 322.31 85362234 BXGC0008598 (1R*,2R*,3R*)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-3-oxo-1,2-diol C19H14O4 HQIRTAPJDZWJHS-UHFFFAOYSA-N OC1C(O)C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=C(O)C=C1 InChI=1S/C19H14O4/c20-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(22)19(23)17(14)21/h1-9,17,19-21,23H 2,3-dihydroxy-9-(4-hydroxyphenyl)-2,3-dihydro-1H-phenalen-1-one 306.31 10804574 BXGC0008599 5-Pentyl-delta-valerolactone C10H18O2 GHBSPIPJMLAMEP-UHFFFAOYSA-N CCCCCC1CCCC(=O)O1 InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 6-pentyloxan-2-one 170.25 12810 CHEMBL3182189 BXGC0008600 Neoannonin B C37H66O6 SOAPDULPHQDKCM-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3 3-(11-hydroxy-11-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5-methyl-2,5-dihydrofuran-2-one 606.92 75229600 BXGC0008601 Coronin C37H64O4 KRQUGYHEWIVMJV-JZJYNLBNSA-N CCCCCCCCCCCC\C=C/CCC1OC1CCC1OC1CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-33-35(40-33)28-29-36-34(41-36)27-24-21-18-15-14-16-19-22-25-32-30-31(2)39-37(32)38/h17,20,30-31,33-36H,3-16,18-19,21-29H2,1-2H3/b20-17- 3-{10-[3-(2-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}ethyl)oxiran-2-yl]decyl}-5-methyl-2,5-dihydrofuran-2-one 572.9 101133837 BXGC0008602 Flaxseed lignan-HMGA oligomer C76H106O39 DQIYBQNLWFVQIW-UHFFFAOYSA-N COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(=O)OCC3OC(OCC(CC4=CC(OC)=C(O)C=C4)C(COC4OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C4O)CC4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C76H106O39/c1-75(99,23-55(82)83)24-56(84)105-32-52-60(88)64(92)68(96)72(113-52)110-30-41(17-37-9-13-45(80)49(21-37)103-5)42(18-38-10-14-46(81)50(22-38)104-6)31-111-74-70(98)66(94)62(90)54(115-74)34-107-58(86)26-76(2,100)25-57(85)106-33-53-61(89)6 5-({6-[4-({6-[({5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2,3-bis[(4-hydrox 1643.63 131752155 BXGC0008603 1,3,5-Trichloro-(2-methylsulfonyl)benzene C7H5Cl3O2S NOSWATRCDIPOON-UHFFFAOYSA-N CS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1Cl InChI=1S/C7H5Cl3O2S/c1-13(11,12)7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 1,3,5-trichloro-2-methanesulfonylbenzene 259.54 5302365 BXGC0008604 Prenigroxanthin C40H56O3 DARXCJZXRPHHRN-IMJKPWSQSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1(O)C(=C)CC(O)CC1(C)C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-24,35-36,41-43H,6,25-28H2,1-5,7-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+ 1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2-dimethyl-6-methylidenecyclohexane-1,4-diol 584.87 131752156 BXGC0008605 Nigroxanthin C40H54O2 BYJIOUBZISYXSQ-JEFJXCMXSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1(O)C(=C)C=CCC1(C)C InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-24-37-34(5)28-36(41)29-38(37,7)8)16-11-12-17-31(2)19-14-21-33(4)25-27-40(42)35(6)22-15-26-39(40,9)10/h11-25,27,36,41-42H,6,26,28-29H2,1-5,7-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+ 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(1-hydroxy-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 566.86 131752157 BXGC0008606 Goyaglycoside h C42H70O15 JRCQXODHWLEPSP-UHFFFAOYSA-N CC(C(O)C(O)C(=O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C InChI=1S/C42H70O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-34,36-37,43-51,53H,10-18H2,1-8H3 2,4,5-trihydroxy-2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)heptan-3-one 815 85203191 BXGC0008607 Goyaglycoside f C42H68O13 ABQUGMVYQWOOLF-UHFFFAOYSA-N CC(CC(OC1OC(CO)C(O)C(O)C1O)C=C(C)C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C InChI=1S/C42H68O13/c1-21(2)16-23(52-36-34(49)32(47)30(45)25(18-43)53-36)17-22(3)24-10-12-40(7)27-11-13-42-28(41(27,20-51-42)15-14-39(24,40)6)8-9-29(38(42,4)5)55-37-35(50)33(48)31(46)26(19-44)54-37/h11,13,16,22-37,43-50H,8-10,12,14-15,17-20H2,1-7H3 2-(hydroxymethyl)-6-{[2-methyl-6-(5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-2-en-8-yl)hept-2-en-4-yl]oxy}oxane-3,4,5-triol 780.98 85237911 BXGC0008608 Pisumoside B C32H52O16 YOTRDVISFUJMJN-UHFFFAOYSA-N CC12CCCC(C)(C1C(O)C(O)C13CC(CO)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C32H52O16/c1-29-5-3-6-30(2,24(29)22(41)25(42)31-8-13(9-33)32(44,12-31)7-4-16(29)31)28(43)48-27-23(20(39)18(37)15(11-35)46-27)47-26-21(40)19(38)17(36)14(10-34)45-26/h13-27,33-42,44H,3-12H2,1-2H3 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylate 692.75 85245998 BXGC0008609 Pisumoside A C38H62O21 KOGDNIPXKVTMKI-UHFFFAOYSA-N CC12CCCC(C)(C1C(O)C(O)C13CC(COC4OC(CO)C(O)C(O)C4O)C(O)(C1)CCC23)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C38H62O21/c1-35-5-3-6-36(2,34(52)59-33-28(24(47)21(44)17(11-41)57-33)58-32-26(49)23(46)20(43)16(10-40)56-32)29(35)27(50)30(51)37-8-14(38(53,13-37)7-4-18(35)37)12-54-31-25(48)22(45)19(42)15(9-39)55-31/h14-33,39-51,53H,3-13H2,1-2H3 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,3,13-trihydroxy-5,9-dimethyl-14-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)tetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylate 854.89 85229547 BXGC0008610 Sanchinoside B1 C36H62O9 SLPPUMWTJMNBCW-VXLYETTFSA-N C\C(=C/CCC(C)(C)O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/b19-10+ 2-({5,16-dihydroxy-14-[(2E)-6-hydroxy-6-methylhept-2-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 638.87 131752158 BXGC0008611 (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate C15H21NO11S2 KSAPVDOWZWODPA-LFIBNONCSA-N OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+ {[(E)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxy}sulfonic acid 455.46 131752159 BXGC0008612 Dehydroxylinalool 3,7-oxide C10H18O NETOHYFTCONTDT-UHFFFAOYSA-N CC1(C)CCCC(C)(O1)C=C InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3 2-ethenyl-2,6,6-trimethyloxane 154.25 522514 BXGC0008613 (1-Methylethenyl)pyrazine C7H8N2 JMKUTMOIKCXELD-UHFFFAOYSA-N CC(=C)C1=CN=CC=N1 InChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3 2-(prop-1-en-2-yl)pyrazine 120.15 62897 BXGC0008614 4-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-butanone C13H20O SQFRYZPEWOZAKJ-UHFFFAOYSA-N CC(=O)CCC1=C(C)C=CCC1(C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one 192.3 577126 BXGC0008615 6,7-Dihydro-2-methyl-5H-cyclopenta[b]pyrazine C8H10N2 IMZGQUVGVWTFFY-UHFFFAOYSA-N CC1=NC2=C(CCC2)N=C1 InChI=1S/C8H10N2/c1-6-5-9-7-3-2-4-8(7)10-6/h5H,2-4H2,1H3 2-methyl-5H,6H,7H-cyclopenta[b]pyrazine 134.18 6428866 BXGC0008616 6,7-Dihydro-5-methyl-5H-cyclopenta[b]pyrazine C8H10N2 YZEFQPIMXZVPKP-UHFFFAOYSA-N CC1CCC2=C1N=CC=N2 InChI=1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3 5-methyl-5H,6H,7H-cyclopenta[b]pyrazine 134.18 32065 CHEMBL3188160 BXGC0008617 2-Ethyl-2-heptenal C9H16O RKQKOUYEJBHOFR-CLFYSBASSA-N CCCC\C=C(\CC)C=O InChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7- (2Z)-2-ethylhept-2-enal 140.22 21947120 BXGC0008618 2-Isopropyl-5-methylpyrazine C8H12N2 PGTQKVQDZHXLOP-UHFFFAOYSA-N CC(C)C1=NC=C(C)N=C1 InChI=1S/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3 2-methyl-5-(propan-2-yl)pyrazine 136.19 61700 BXGC0008619 4-Methyl-2-(1-methylethyl)thiazole C7H11NS OFLXNHNYPQPQKW-UHFFFAOYSA-N CC(C)C1=NC(C)=CS1 InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3 4-methyl-2-(propan-2-yl)-1,3-thiazole 141.23 61808 BXGC0008620 4-Methyl-2-phenyl-1,3-dioxolane C10H12O2 CDIKGISJRLTLRA-UHFFFAOYSA-N CC1COC(O1)C1=CC=CC=C1 InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 4-methyl-2-phenyl-1,3-dioxolane 164.2 595928 BXGC0008621 2-Isopropyl-5-methyl-2-hexenal C10H18O IOLQAHFPDADCHJ-UXBLZVDNSA-N CC(C)C\C=C(/C=O)C(C)C InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+ (2Z)-5-methyl-2-(propan-2-yl)hex-2-enal 154.25 5892299 BXGC0008622 3-Octen-2-ol C8H16O YJJIVDCKSZMHGZ-VOTSOKGWSA-N CCCC\C=C\C(C)O InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h6-9H,3-5H2,1-2H3/b7-6+ (3E)-oct-3-en-2-ol 128.21 5358336 BXGC0008623 3-Ethyl-5-methyl-1,2-cyclopentanedione C8H12O2 CMIUAOYKUMNWLW-UHFFFAOYSA-N CCC1CC(C)C(=O)C1=O InChI=1S/C8H12O2/c1-3-6-4-5(2)7(9)8(6)10/h5-6H,3-4H2,1-2H3 3-ethyl-5-methylcyclopentane-1,2-dione 140.18 15825502 BXGC0008624 2-Propanoylthiazole C6H7NOS TYRAENAWSLPSLW-UHFFFAOYSA-N CCC(=O)C1=NC=CS1 InChI=1S/C6H7NOS/c1-2-5(8)6-7-3-4-9-6/h3-4H,2H2,1H3 1-(1,3-thiazol-2-yl)propan-1-one 141.19 65288 BXGC0008625 Dehydroxylinalool 3,6-oxide C10H16O XIGFNCYVSHOLIF-UHFFFAOYSA-N CC(=C)C1CCC(C)(O1)C=C InChI=1S/C10H16O/c1-5-10(4)7-6-9(11-10)8(2)3/h5,9H,1-2,6-7H2,3-4H3 2-ethenyl-2-methyl-5-(prop-1-en-2-yl)oxolane 152.23 61665 BXGC0008626 (S)-Argpyrimidine C11H18N4O3 DCPBQSFZQHFSMR-UHFFFAOYSA-N CC1=NC(NCCCC(N)C(O)=O)=NC(C)=C1O InChI=1S/C11H18N4O3/c1-6-9(16)7(2)15-11(14-6)13-5-3-4-8(12)10(17)18/h8,16H,3-5,12H2,1-2H3,(H,17,18)(H,13,14,15) 2-amino-5-[(5-hydroxy-4,6-dimethylpyrimidin-2-yl)amino]pentanoic acid 254.29 25203987 BXGC0008627 xi-7-Octen-2-ol C8H16O HSHUHVOEMVTVRS-UHFFFAOYSA-N CC(O)CCCCC=C InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3,8-9H,1,4-7H2,2H3 oct-7-en-2-ol 128.21 542172 BXGC0008628 1-(Methylthio)-2-butanone C5H10OS GOAGGJDTOMPTSA-UHFFFAOYSA-N CCC(=O)CSC InChI=1S/C5H10OS/c1-3-5(6)4-7-2/h3-4H2,1-2H3 1-(methylsulfanyl)butan-2-one 118.2 61656 BXGC0008629 xi-p-Mentha-2,4(8)-dien-9,3-olide C10H12O2 ZRTWVYJNKXXDDT-UHFFFAOYSA-N CC1CCC2=C(C)C(=O)OC2=C1 InChI=1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5-6H,3-4H2,1-2H3 3,6-dimethyl-2,4,5,6-tetrahydro-1-benzofuran-2-one 164.2 3018936 BXGC0008630 xi-4-Isopropyl-3-cyclohexene-1-carboxylic acid C10H16O2 SVVRHSSIDPLFOP-UHFFFAOYSA-N CC(C)C1=CCC(CC1)C(O)=O InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12) 4-(propan-2-yl)cyclohex-3-ene-1-carboxylic acid 168.23 62117 BXGC0008631 Kessyl glycol C15H26O3 HMTVXYYWICMXMY-UHFFFAOYSA-N CC1CC(O)C2C1CC1C(O)CC2(C)OC1(C)C InChI=1S/C15H26O3/c1-8-5-11(16)13-9(8)6-10-12(17)7-15(13,4)18-14(10,2)3/h8-13,16-17H,5-7H2,1-4H3 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,?]dodecane-3,12-diol 254.37 12304811 BXGC0008632 2-Galloyl-1,4-galactarolactone C13H12O11 GGQABIPBZKETPQ-UHFFFAOYSA-N OC(C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10-7(17)9(23-13(10)22)8(18)11(19)20/h1-2,7-10,14-18H,(H,19,20) 2-hydroxy-2-[3-hydroxy-5-oxo-4-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid 344.23 85198141 BXGC0008633 2-Galloyl-1,4-galactarolactone methyl ester C14H14O11 DTDWLEXEERIYFQ-UHFFFAOYSA-N COC(=O)C(O)C1OC(=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O InChI=1S/C14H14O11/c1-23-13(21)9(19)10-8(18)11(14(22)24-10)25-12(20)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-19H,1H3 4-hydroxy-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-oxooxolan-3-yl 3,4,5-trihydroxybenzoate 358.25 85207469 BXGC0008634 3-Galloyl-1,4-galactarolactone C13H12O11 AKRXKEBXBSHTKE-UHFFFAOYSA-N OC(C1OC(=O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)23-10-8(18)13(22)24-9(10)7(17)11(19)20/h1-2,7-10,14-18H,(H,19,20) 2-hydroxy-2-[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]acetic acid 344.23 85160549 BXGC0008635 5-Galloyl-1,4-galactarolactone C13H12O11 SVYWZVZMBHFNGC-UHFFFAOYSA-N OC1C(O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10(11(19)20)9-7(17)8(18)13(22)23-9/h1-2,7-10,14-18H,(H,19,20) 2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyloxy)acetic acid 344.23 59235421 BXGC0008636 5-Methoxy-galloyl-1,4-galactarolactone C14H14O11 RQUDYYZIFCIQQF-UHFFFAOYSA-N COC(=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C1OC(=O)C(O)C1O InChI=1S/C14H14O11/c1-23-14(22)11(10-8(18)9(19)13(21)24-10)25-12(20)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-19H,1H3 methyl 2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-(3,4,5-trihydroxybenzoyloxy)acetate 358.25 85241966 BXGC0008637 3,5-Digalloyl-1,4-galactarolactone C20H16O15 DRESSPOLWVWPPB-UHFFFAOYSA-N OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC1=O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O InChI=1S/C20H16O15/c21-7-1-5(2-8(22)11(7)25)18(30)33-14-13(27)20(32)34-15(14)16(17(28)29)35-19(31)6-3-9(23)12(26)10(24)4-6/h1-4,13-16,21-27H,(H,28,29) 2-[4-hydroxy-5-oxo-3-(3,4,5-trihydroxybenzoyloxy)oxolan-2-yl]-2-(3,4,5-trihydroxybenzoyloxy)acetic acid 496.33 85201166 BXGC0008638 (2R)-2-Hydroxy-2-phenylethyl glucosinolate C15H21NO10S2 GAPDDBFHNYHZIS-LFIBNONCSA-N OCC1OC(S\C(CC(O)C2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+ {[(E)-(3-hydroxy-3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid 439.46 12897776 BXGC0008639 Nonioside B C26H46O17 CTKLGODDPZHEHZ-BBENIMTISA-N [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC(=O)CCCCCCC)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]2([H])O)[C@]1([H])O InChI=1S/C26H46O17/c1-2-3-4-5-6-7-14(29)42-26-23(43-25-22(37)19(34)16(31)12(9-28)40-25)20(35)17(32)13(41-26)10-38-24-21(36)18(33)15(30)11(8-27)39-24/h11-13,15-28,30-37H,2-10H2,1H3/t11-,12-,13-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-,25+,26+/m1/s1 (2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl octanoate 630.64 44423073 CHEMBL227404 BXGC0008640 Isoscoparin 2''-(6-(E)-feruloylglucoside) 4'-glucoside C44H50O24 IOZYASBRIYBWMH-XBXARRHUSA-N COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C=C3O)C(O)C(O)C2O)=C1 InChI=1S/C44H50O24/c1-60-23-9-16(3-6-18(23)47)4-8-29(50)62-15-28-34(53)37(56)40(59)44(67-28)68-42-38(57)33(52)26(13-45)64-41(42)31-20(49)12-25-30(35(31)54)19(48)11-22(63-25)17-5-7-21(24(10-17)61-2)65-43-39(58)36(55)32(51)27(14-46)66-43/h3-12,26-28,32-34,3 [6-({2-[5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 962.85 131752162 BXGC0008641 Kaempferol 3-(glucosyl-(1->2)-galactoside) 7-glucoside C33H40O21 MBFNAZBJKVFNKZ-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 772.66 12960459 BXGC0008642 Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside C35H42O22 DQCLINUMJUZKAR-UHFFFAOYSA-N CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3 (3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate 814.69 74978135 BXGC0008643 Menthyl isovalerate C15H28O2 VYQSSWZYPCCBRN-HZSPNIEDSA-N CC(C)CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C InChI=1S/C15H28O2/c1-10(2)8-15(16)17-14-9-12(5)6-7-13(14)11(3)4/h10-14H,6-9H2,1-5H3/t12-,13+,14-/m1/s1 (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 3-methylbutanoate 240.38 119900 BXGC0008644 xi-p-Menth-3-ene C10H18 YYCPSEFQLGXPCO-UHFFFAOYSA-N CC(C)C1=CCC(C)CC1 InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h6,8-9H,4-5,7H2,1-3H3 4-methyl-1-(propan-2-yl)cyclohex-1-ene 138.25 10369 BXGC0008645 cis-beta-Terpineol C10H18O RUJPNZNXGCHGID-MGCOHNPYSA-N CC(=C)[C@H]1CC[C@](C)(O)CC1 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3/t9-,10- (1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 BXGC0008646 trans-beta-Terpineol C10H18O RUJPNZNXGCHGID-AOOOYVTPSA-N CC(=C)[C@H]1CC[C@@](C)(O)CC1 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3/t9-,10+ (1s,4s)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 BXGC0008647 Goyaglycoside e C42H68O13 IZECUWXXDNFCRQ-RIYZIHGNSA-N CC(C\C=C\C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C InChI=1S/C42H68O13/c1-22(9-8-14-37(2,3)55-36-34(50)32(48)30(46)25(20-44)53-36)23-12-15-40(7)26-13-16-42-27(41(26,21-51-42)18-17-39(23,40)6)10-11-28(38(42,4)5)54-35-33(49)31(47)29(45)24(19-43)52-35/h8,13-14,16,22-36,43-50H,9-12,15,17-21H2,1-7H3/b14-8+ 2-(hydroxymethyl)-6-{[(3E)-2-methyl-6-(5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-2-en-8-yl)hept-3-en-2-yl]oxy}oxane-3,4,5-triol 780.98 131752164 BXGC0008648 Quercetin 3-(2''-glucosylgalactoside) 7-glucoside C33H40O22 MSUZWPXKWROYDK-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 788.66 12960454 BXGC0008649 Goyasaponin I C65H102O31 ULHRDLGYAHWAGO-UHFFFAOYSA-N CC1OC(OC2C(O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C65H102O31/c1-24-34(69)38(73)44(79)54(86-24)92-48-35(70)25(2)87-58(51(48)95-55-46(81)42(77)47(26(3)88-55)91-53-43(78)36(71)29(68)22-85-53)96-59(84)65-18-16-60(4,5)20-28(65)27-10-11-32-61(6)14-13-33(62(7,23-67)31(61)12-15-64(32,9)63(27,8)17-19-65) 6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14 1379.49 85221492 BXGC0008650 Goyasaponin II C70H110O35 IVYQSEVUVAENJB-UHFFFAOYSA-N CC1OC(OC2C(O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4)C2OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C70H110O35/c1-25-36(75)40(79)46(85)59(94-25)101-52-37(76)26(2)95-63(55(52)104-60-48(87)44(83)50(27(3)96-60)99-58-49(88)51(31(74)23-93-58)100-57-45(84)38(77)30(73)22-92-57)105-64(91)70-18-16-65(4,5)20-29(70)28-10-11-34-66(6)14-13-35(67(7,24-72)33( 6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5, 1511.6 85279625 BXGC0008651 Methyl citronellate C11H20O2 ZFLPOPCZMXGUOJ-UHFFFAOYSA-N COC(=O)CC(C)CCC=C(C)C InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3 methyl 3,7-dimethyloct-6-enoate 184.28 61290 CHEMBL3185204 BXGC0008652 Citronellyl propionate C13H24O2 POPNTVRHTZDEBW-UHFFFAOYSA-N CCC(=O)OCCC(C)CCC=C(C)C InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3 3,7-dimethyloct-6-en-1-yl propanoate 212.33 8834 CHEMBL3185956 BXGC0008653 Citronellyl butyrate C14H26O2 XQPZQXTWYZAXAK-UHFFFAOYSA-N CCCC(=O)OCCC(C)CCC=C(C)C InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3 3,7-dimethyloct-6-en-1-yl butanoate 226.36 8835 CHEMBL3185221 BXGC0008654 Citronellyl isobutyrate C14H26O2 ZGPPERKMXSGYRK-UHFFFAOYSA-N CC(CCOC(=O)C(C)C)CCC=C(C)C InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3 3,7-dimethyloct-6-en-1-yl 2-methylpropanoate 226.36 60985 BXGC0008655 Citronellyl pentanoate C15H28O2 PFOJEJPZUVQHEH-UHFFFAOYSA-N CCCCC(=O)OCCC(C)CCC=C(C)C InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3 3,7-dimethyloct-6-en-1-yl pentanoate 240.38 61416 BXGC0008656 Perillyl acetate C12H18O2 WTXBCFKGCNWPLS-UHFFFAOYSA-N CC(=O)OCC1=CCC(CC1)C(C)=C InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3 [4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl acetate 194.27 61780 BXGC0008657 (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan C15H14O5 RPKUCYSGAXIESU-UHFFFAOYSA-N OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C=C1 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2 2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol 274.27 185795 BXGC0008658 Rosmaridiphenol C20H28O3 WIEOUDNBMYRSRD-UHFFFAOYSA-N CC(C)C1=C(O)C(O)=C2C(CCC3C(CCCC3(C)C)C2=O)=C1 InChI=1S/C20H28O3/c1-11(2)14-10-12-7-8-15-13(6-5-9-20(15,3)4)17(21)16(12)19(23)18(14)22/h10-11,13,15,22-23H,5-9H2,1-4H3 4,5-dihydroxy-12,12-dimethyl-6-(propan-2-yl)tricyclo[9.4.0.03,?]pentadeca-3,5,7-trien-2-one 316.43 9905016 BXGC0008659 Gold Au PCHJSUWPFVWCPO-UHFFFAOYSA-N [Au] InChI=1S/Au gold(1+) ion 196.97 23985 BXGC0008660 Chlorine Cl2 KZBUYRJDOAKODT-UHFFFAOYSA-N ClCl InChI=1S/Cl2/c1-2 dichlorane 70.91 24526 BXGC0008661 Iron Fe XEEYBQQBJWHFJM-UHFFFAOYSA-N [Fe] InChI=1S/Fe ?f2-iron(2+) ion 55.85 23925 DB01592 BXGC0008662 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(2-methyl-1-oxopropyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one C24H24O6 KYQBNYMPQRSMLV-UHFFFAOYSA-N CC(C)C(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O InChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)18-14(13-8-6-5-7-9-13)11-17(25)30-22(18)15-10-16(24(3,4)28)29-23(15)19/h5-9,11-12,16,27-28H,10H2,1-4H3 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylpropanoyl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one 408.44 44257538 BXGC0008663 Mammea A/AC cyclo F C24H24O6 OBYOQQBVJXSKIF-UHFFFAOYSA-N CCCC(=O)C1=C2OC(CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C(C)(C)O InChI=1S/C24H24O6/c1-4-8-16(25)20-21(27)19-14(13-9-6-5-7-10-13)12-18(26)30-22(19)15-11-17(24(2,3)28)29-23(15)20/h5-7,9-10,12,17,27-28H,4,8,11H2,1-3H3 6-butanoyl-5-hydroxy-8-(2-hydroxypropan-2-yl)-4-phenyl-2H,8H,9H-furo[2,3-h]chromen-2-one 408.44 5319254 CHEMBL453305 BXGC0008664 (8alpha,10beta,11beta)-3-Hydroxy-4,15-dinor-1(5)-xanthen-12,8-olide C13H20O3 MOXJTUNOIGNZKZ-UHFFFAOYSA-N CC1C2CC=C(CCO)C(C)CC2OC1=O InChI=1S/C13H20O3/c1-8-7-12-11(9(2)13(15)16-12)4-3-10(8)5-6-14/h3,8-9,11-12,14H,4-7H2,1-2H3 6-(2-hydroxyethyl)-3,7-dimethyl-2H,3H,3aH,4H,7H,8H,8aH-cyclohepta[b]furan-2-one 224.3 73232471 BXGC0008665 Myrigalone A C18H20O4 CTSXBYQFSBUGKB-UHFFFAOYSA-N CC1C(=O)C(C(=O)CCC2=CC=CC=C2)C(=O)C(C)(C)C1=O InChI=1S/C18H20O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione 300.35 11722329 BXGC0008666 Myrigalon B C18H20O4 SGSWJLOWQDDBPP-UHFFFAOYSA-N COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C InChI=1S/C18H20O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3 1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one 300.35 10086169 BXGC0008667 6-Prenylnaringenin C20H20O5 YHWNASRGLKJRJJ-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1O)C1=CC=C(O)C=C1 InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 340.38 3519901 58016 CHEMBL1537093 BXGC0008668 Isolicoflavonol C20H18O6 PGCKDCPTJAQQSQ-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one 354.35 5318585 50251003 CHEMBL457679 BXGC0008669 Muscomin C18H18O7 PGCPWPPPMWXCMG-UHFFFAOYSA-N COC1=C(O)C2=C(C(=O)C(CC3=CC=C(O)C=C3)CO2)C(O)=C1OC InChI=1S/C18H18O7/c1-23-17-14(21)12-13(20)10(7-9-3-5-11(19)6-4-9)8-25-16(12)15(22)18(17)24-2/h3-6,10,19,21-22H,7-8H2,1-2H3 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one 346.33 14427389 BXGC0008670 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone C17H16O6 QALFGMCBICJHPI-UHFFFAOYSA-N COC1=C(O)C2=C(C(O)=C1)C(=O)C(CC1=CC=C(O)C=C1)CO2 InChI=1S/C17H16O6/c1-22-13-7-12(19)14-15(20)10(8-23-17(14)16(13)21)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3 5,8-dihydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 316.31 14159173 BXGC0008671 5,8-Dihydroxy-3-(4-hydroxybenzyl)-7-methoxy-4-chromanone 8-acetate C19H18O7 NXGGYXKVAVMQLL-UHFFFAOYSA-N COC1=C(OC(C)=O)C2=C(C(O)=C1)C(=O)C(CC1=CC=C(O)C=C1)CO2 InChI=1S/C19H18O7/c1-10(20)26-18-15(24-2)8-14(22)16-17(23)12(9-25-19(16)18)7-11-3-5-13(21)6-4-11/h3-6,8,12,21-22H,7,9H2,1-2H3 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl acetate 358.34 21627907 BXGC0008672 5-Hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-4-chromanone C18H18O6 GMCVGMAGOGOINY-UHFFFAOYSA-N COC1=C(OC)C2=C(C(O)=C1)C(=O)C(CC1=CC=C(O)C=C1)CO2 InChI=1S/C18H18O6/c1-22-14-8-13(20)15-16(21)11(9-24-18(15)17(14)23-2)7-10-3-5-12(19)6-4-10/h3-6,8,11,19-20H,7,9H2,1-2H3 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one 330.33 21627906 BXGC0008673 3,4',7-Trihydroxyflavanone C15H12O5 VRTGGIJPIYOHGT-UHFFFAOYSA-N OC1C(OC2=CC(O)=CC=C2C1=O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H 3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 272.25 3512634 BXGC0008674 5-Hydroxy-7-methoxy-6-methylflavone C17H14O4 QXJMWAGIFVRLTO-UHFFFAOYSA-N COC1=CC2=C(C(=O)C=C(O2)C2=CC=CC=C2)C(O)=C1C InChI=1S/C17H14O4/c1-10-13(20-2)9-15-16(17(10)19)12(18)8-14(21-15)11-6-4-3-5-7-11/h3-9,19H,1-2H3 5-hydroxy-7-methoxy-6-methyl-2-phenyl-4H-chromen-4-one 282.29 369599 50338977 CHEMBL76553 BXGC0008675 Plantacyanin C36H24N2 VFUDMQLBKNMONU-UHFFFAOYSA-N C1=CC=C2C(=C1)N(C1=CC=CC=C21)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12 InChI=1S/C36H24N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24H 9-{4-[4-(9H-carbazol-9-yl)phenyl]phenyl}-9H-carbazole 484.6 11248716 BXGC0008676 Haem C34H32FeN4O4 KABFMIBPWCXCRK-RGGAHWMASA-L CC1=C(CCC(O)=O)C2=CC3=[N]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C=C)C8=[N]7[Fe]4(N2C1=C8)N56)C(C)=C3CCC(O)=O InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,2 4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)-1,1-di 616.49 HEM BXGC0008677 Araliasaponin VI C54H88O24 OIMHYZAWACXBBH-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H88O24/c1-49(2)14-15-54(48(70)78-46-41(69)38(66)34(62)26(20-57)73-46)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-47-43(77-45-40(68)37(65)33(61)25(19-56)72-45)42(35(63)27(21-58)74-47)76-44-39(67)36(64)32(6 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 5-hydroxy-10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro 1121.26 73157213 BXGC0008678 Araliasaponin VIII C60H98O30 ZDHYHPKLGQQGAP-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C60H98O30/c1-55(2)13-14-60(54(80)90-51-44(78)41(75)36(70)27(19-63)83-51)24(15-55)23-7-8-31-56(3)11-10-33(57(4,22-66)30(56)9-12-58(31,5)59(23,6)16-32(60)67)86-53-48(89-50-43(77)40(74)35(69)26(18-62)82-50)47(38(72)29(21-65)85-53)88-52-45(79)46(37(7 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydrox 1299.4 73157215 BXGC0008679 (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside C14H17NO9 VUFDXOACUHDTLI-UHFFFAOYSA-N OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O InChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21) 7-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 343.29 592555 BXGC0008680 (R)-2-Hydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside C16H21NO10 VKCKUXJIUMKEJF-UHFFFAOYSA-N COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1OC InChI=1S/C16H21NO10/c1-23-7-4-3-6-12(13(7)24-2)26-16(14(22)17-6)27-15-11(21)10(20)9(19)8(5-18)25-15/h3-4,8-11,15-16,18-21H,5H2,1-2H3,(H,17,22) 7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 387.34 77195087 BXGC0008681 (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside C15H19NO9 PMBZSEOAOIYRMW-UHFFFAOYSA-N COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1 InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21) 7-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 357.31 77195052 BXGC0008682 (R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one C10H11NO5 XCSFLMDXLJMLBA-UHFFFAOYSA-N CON1C(=O)C(O)OC2=C1C=CC(OC)=C2 InChI=1S/C10H11NO5/c1-14-6-3-4-7-8(5-6)16-10(13)9(12)11(7)15-2/h3-5,10,13H,1-2H3 2-hydroxy-4,7-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 225.2 11064107 BXGC0008683 (R)-2-Hydroxy-4,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside C16H21NO10 UOASSFRPBORTCT-UHFFFAOYSA-N CON1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=C1C=CC(OC)=C2 InChI=1S/C16H21NO10/c1-23-7-3-4-8-9(5-7)25-16(14(22)17(8)24-2)27-15-13(21)12(20)11(19)10(6-18)26-15/h3-5,10-13,15-16,18-21H,6H2,1-2H3 4,7-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 387.34 25201130 BXGC0008684 (??)-2,2,4-Trimethyl-1,3-dioxolane C6H12O2 ALTFLAPROMVXNX-UHFFFAOYSA-N CC1COC(C)(C)O1 InChI=1S/C6H12O2/c1-5-4-7-6(2,3)8-5/h5H,4H2,1-3H3 2,2,4-trimethyl-1,3-dioxolane 116.16 62384 BXGC0008685 xi-3-Methyldecane C11H24 JJRUZTXRDDMYGM-UHFFFAOYSA-N CCCCCCCC(C)CC InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3 3-methyldecane 156.31 92239 BXGC0008686 xi-4-Methyldecane C11H24 DVWZNKLWPILULD-UHFFFAOYSA-N CCCCCCC(C)CCC InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3 4-methyldecane 156.31 17835 BXGC0008687 2,10-Bisaboladiene-1,4-diol C15H26O2 FPSDOHYYKFXKFR-UHFFFAOYSA-N CC(CCC=C(C)C)C1CC(O)C(C)=CC1O InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3 2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-ene-1,4-diol 238.37 131752167 BXGC0008688 Junionone C10H16O HTLAJCAGSLWZJN-SNAWJCMRSA-N CC(=O)\C=C\C1CCC1(C)C InChI=1S/C10H16O/c1-8(11)4-5-9-6-7-10(9,2)3/h4-5,9H,6-7H2,1-3H3/b5-4+ (3E)-4-(2,2-dimethylcyclobutyl)but-3-en-2-one 152.23 11051859 BXGC0008689 4-Methyl-2-phenyl-2-pentenal C12H14O ULRYRAHIBWLZKC-XYOKQWHBSA-N CC(C)\C=C(/C=O)C1=CC=CC=C1 InChI=1S/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8+ (2Z)-4-methyl-2-phenylpent-2-enal 174.24 5363896 BXGC0008690 2-Methyl-5-vinylpyrazine C7H8N2 JASFBLBUHWKFBZ-UHFFFAOYSA-N CC1=CN=C(C=C)C=N1 InChI=1S/C7H8N2/c1-3-7-5-8-6(2)4-9-7/h3-5H,1H2,2H3 2-ethenyl-5-methylpyrazine 120.15 26335 BXGC0008691 Juglanin C20H18O10 POQICXMTUPVZMX-UXYNSRGZSA-N [H][C@@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1 3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 418.35 5318717 CHEMBL469440 BXGC0008692 5(1->10)-Abeo-1,12-patchoulanediol C15H26O2 RTSORXBIZDRAMP-MUGBGTHKSA-N [H][C@@]12C[C@H]3CC[C@]1(C)[C@](O)(CC[C@@H]2CO)C3(C)C InChI=1S/C15H26O2/c1-13(2)11-5-6-14(3)12(8-11)10(9-16)4-7-15(13,14)17/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14+,15+/m1/s1 (1R,3S,6S,7S,8S)-6-(hydroxymethyl)-2,2,8-trimethyltricyclo[5.3.1.03,?]undecan-3-ol 238.37 BXGC0008693 Sodium aluminium phosphate Al3NaO32P8 UASSUEPSXUDOAA-UHFFFAOYSA-N [Na+].[Al+3].[Al+3].[Al+3].[O-][P]([O-])(=O)=O.[O-][P]([O-])(=O)=O.[O-][P]([O-])(=O)=O.[O-][P]([O-])(=O)=O.[O-][P]([O-])(=O)=O.[O-][P]([O-])(=O)=O.[O-][P]([O-])(=O)=O.[O-][P]([O-])(=O)=O InChI=1S/3Al.Na.8O4P/c;;;;8*1-5(2,3)4/q3*+3;+1;8*-2 trialuminium(3+) ion sodium octaoxophosphonate 863.71 BXGC0008694 3-Methyl-1,2,4-trithiane C4H8S3 UXPUEXDAOSQIQS-UHFFFAOYSA-N CC1SCCSS1 InChI=1S/C4H8S3/c1-4-5-2-3-6-7-4/h4H,2-3H2,1H3 3-methyl-1,2,4-trithiane 152.3 65290 BXGC0008695 2-Acetylpyrrolidine C6H11NO FYCFJMPASVKULQ-UHFFFAOYSA-N CC(=O)C1CCCN1 InChI=1S/C6H11NO/c1-5(8)6-3-2-4-7-6/h6-7H,2-4H2,1H3 1-(pyrrolidin-2-yl)ethan-1-one 113.16 550747 BXGC0008696 3-Acetyl-2,7-naphthyridine C10H8N2O VBBXXOOMKKQNNS-UHFFFAOYSA-N CC(=O)C1=CC2=CC=NC=C2C=N1 InChI=1S/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3 1-(2,7-naphthyridin-3-yl)ethan-1-one 172.18 155795 BXGC0008697 Hexahydro-6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-2H-pyrano[2,3-d]oxazol-2-one C13H15NO7 XBYMZYWXQBJAJG-UHFFFAOYSA-N OCC1OC2C(OC(=O)N2C2=CC=CC=C2O)C(O)C1O InChI=1S/C13H15NO7/c15-5-8-9(17)10(18)11-12(20-8)14(13(19)21-11)6-3-1-2-4-7(6)16/h1-4,8-12,15-18H,5H2 6,7-dihydroxy-5-(hydroxymethyl)-3-(2-hydroxyphenyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one 297.26 22297162 BXGC0008698 1,3,8-Trihydroxy-4-methyl-2,7-diprenylxanthone C24H26O5 QPSZSDVSMAQDTD-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=C(C(O)=C(CC=C(C)C)C(O)=C3C)C2=O)C=C1 InChI=1S/C24H26O5/c1-12(2)6-8-15-9-11-17-18(21(15)26)23(28)19-22(27)16(10-7-13(3)4)20(25)14(5)24(19)29-17/h6-7,9,11,25-27H,8,10H2,1-5H3 1,3,8-trihydroxy-4-methyl-2,7-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 394.46 67261902 BXGC0008699 6,8-Dihydroxy-1,7-diprenylxanthone-2-carboxylic acid C24H24O6 PMZNKPZOEBJGNV-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(C=C3)C(O)=O)C=C1O InChI=1S/C24H24O6/c1-12(2)5-7-14-15(24(28)29)9-10-18-20(14)23(27)21-19(30-18)11-17(25)16(22(21)26)8-6-13(3)4/h5-6,9-11,25-26H,7-8H2,1-4H3,(H,28,29) 6,8-dihydroxy-1,7-bis(3-methylbut-2-en-1-yl)-9-oxo-9H-xanthene-2-carboxylic acid 408.44 67261975 BXGC0008700 Jubanine C C39H47N5O5 JMILOTKBOBTKBB-FCQUAONHSA-N CCC(C)C(N(C)C)C(=O)N1CCCC1C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC1=O)C1=CC=CC=C1 InChI=1S/C39H47N5O5/c1-5-26(2)34(43(3)4)39(48)44-24-12-17-32(44)37(46)42-33-35(29-15-10-7-11-16-29)49-30-20-18-27(19-21-30)22-23-40-36(45)31(41-38(33)47)25-28-13-8-6-9-14-28/h6-11,13-16,18-23,26,31-35H,5,12,17,24-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/b23 N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide 665.82 131752168 BXGC0008701 p-Menth-1-en-9-ol acetate C12H20O2 QUHIXSUMNSRNNP-UHFFFAOYSA-N CC(COC(C)=O)C1CCC(C)=CC1 InChI=1S/C12H20O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,10,12H,5-8H2,1-3H3 2-(4-methylcyclohex-3-en-1-yl)propyl acetate 196.29 527144 BXGC0008702 1-(2-Methoxy-3,4-methylenedioxyphenyl)-1-propanone C11H12O4 QMCIDBYMJALLQD-UHFFFAOYSA-N CCC(=O)C1=C(OC)C2=C(OCO2)C=C1 InChI=1S/C11H12O4/c1-3-8(12)7-4-5-9-11(10(7)13-2)15-6-14-9/h4-5H,3,6H2,1-2H3 1-(4-methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one 208.21 129836737 BXGC0008703 5-Hexyldihydro-4-methyl-2(3H)-furanone C11H20O2 XNRLAEXLQFIKEY-UHFFFAOYSA-N CCCCCCC1OC(=O)CC1C InChI=1S/C11H20O2/c1-3-4-5-6-7-10-9(2)8-11(12)13-10/h9-10H,3-8H2,1-2H3 5-hexyl-4-methyloxolan-2-one 184.28 106756 BXGC0008704 Citromitin C21H24O8 LTRBUBSPQISFFL-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3,4-dihydro-2H-1-benzopyran-4-one 404.41 12303287 BXGC0008705 Norartocarpanone C15H12O6 QBLQLKNOKUHRCH-UHFFFAOYSA-N OC1=CC(O)=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 288.25 21596130 50269605 CHEMBL465194 BXGC0008706 Cerasinone C18H18O6 JVUGHKAZGNYYCA-UHFFFAOYSA-N COC1=CC(OC)=C(C=C1)C1CC(=O)C2=C(OC)C=C(O)C=C2O1 InChI=1S/C18H18O6/c1-21-11-4-5-12(14(8-11)22-2)15-9-13(20)18-16(23-3)6-10(19)7-17(18)24-15/h4-8,15,19H,9H2,1-3H3 2-(2,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 330.33 42608054 BXGC0008707 Isoliquiritigenin C15H12O4 DXDRHHKMWQZJHT-FPYGCLRLSA-N OC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O)C=C2)C=C1 InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ (2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 256.25 638278 HCC 50042944 CHEMBL129795 BXGC0008708 Neoisoliquiritin C21H22O9 XQWFHGOIUZFQPJ-FPYGCLRLSA-N OCC1OC(OC2=CC(O)=C(C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+ (2E)-1-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 418.39 14327425 BXGC0008709 Isoliquiritin C21H22O9 YNWXJFQOCHMPCK-FPYGCLRLSA-N OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(O)C(O)C1O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+ (2E)-1-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one 418.39 14187588 BXGC0008710 2'-Methylisoliquiritigenin C16H14O4 PACBGANPVNHGNP-RUDMXATFSA-N COC1=C(C=CC(O)=C1)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+ (2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 270.28 5319688 CHEMBL253777 BXGC0008711 Licochalcone B C16H14O5 DRDRYGIIYOPBBZ-XBXARRHUSA-N COC1=C(\C=C\C(=O)C2=CC=C(O)C=C2)C=CC(O)=C1O InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+ (2E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one 286.28 5318999 CHEMBL2437372 BXGC0008712 Oleacein C17H20O6 XLPXUPOZUYGVPD-XNJYKOPJSA-N [H]\C(C)=C(\C=O)C(CC=O)CC(=O)OCCC1=CC(O)=C(O)C=C1 InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+ 2-(3,4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate 320.34 18684078 BXGC0008713 Dihydrooroxylin C16H14O5 QUAPPCXFYKSDSV-UHFFFAOYSA-N COC1=C(O)C2=C(OC(CC2=O)C2=CC=CC=C2)C=C1O InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3 5,7-dihydroxy-6-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one 286.28 5316733 CHEMBL1517942 BXGC0008714 2,3-Dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione C24H16O9 WNBLZPGLZHQKPS-UHFFFAOYSA-N OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1C1=C(O)C=C(O)C2=C1OC=CC2=O InChI=1S/C24H16O9/c25-11-3-1-10(2-4-11)23-21(22(31)19-14(28)7-12(26)8-17(19)33-23)20-16(30)9-15(29)18-13(27)5-6-32-24(18)20/h1-9,21,23,25-26,28-30H 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-4H-chromen-4-one 448.38 131752169 BXGC0008715 Achimilic acid C15H18O5 ARZDSTJTDVJYCF-XYOKQWHBSA-N CC(=O)CCC(\C=C1/C(=O)C=CC1(C)O)C(=C)C(O)=O InChI=1S/C15H18O5/c1-9(16)4-5-11(10(2)14(18)19)8-12-13(17)6-7-15(12,3)20/h6-8,11,20H,2,4-5H2,1,3H3,(H,18,19)/b12-8+ 3-{[(1Z)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-ylidene]methyl}-2-methylidene-6-oxoheptanoic acid 278.3 131752170 BXGC0008716 8,10-Nonacosanedione C29H56O2 LBAIIYXJLFVTRA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCC InChI=1S/C29H56O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-29(31)27-28(30)25-23-21-8-6-4-2/h3-27H2,1-2H3 nonacosane-8,10-dione 436.75 14235517 BXGC0008717 12,14-Nonacosanedione C29H56O2 ODJOAWUARZQRLR-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC InChI=1S/C29H56O2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-29(31)27-28(30)25-23-21-19-17-12-10-8-6-4-2/h3-27H2,1-2H3 nonacosane-12,14-dione 436.75 568008 BXGC0008718 (E)-2-Phenyl-2-butenal C10H10O DYAOGZLLMZQVHY-MBXJOHMKSA-N C\C=C(\C=O)C1=CC=CC=C1 InChI=1S/C10H10O/c1-2-9(8-11)10-6-4-3-5-7-10/h2-8H,1H3/b9-2- (2E)-2-phenylbut-2-enal 146.19 6429333 BXGC0008719 3',5,6-Trimethoxyflavone C18H16O5 XRARMLJTDKCRRO-UHFFFAOYSA-N COC1=CC=CC(=C1)C1=CC(=O)C2=C(O1)C=CC(OC)=C2OC InChI=1S/C18H16O5/c1-20-12-6-4-5-11(9-12)16-10-13(19)17-14(23-16)7-8-15(21-2)18(17)22-3/h4-10H,1-3H3 5,6-dimethoxy-2-(3-methoxyphenyl)-4H-chromen-4-one 312.32 44257599 BXGC0008720 2',5,6-Trimethoxyflavone C18H16O5 IQWXFMQSQNSHKI-UHFFFAOYSA-N COC1=CC=CC=C1C1=CC(=O)C2=C(O1)C=CC(OC)=C2OC InChI=1S/C18H16O5/c1-20-13-7-5-4-6-11(13)16-10-12(19)17-14(23-16)8-9-15(21-2)18(17)22-3/h4-10H,1-3H3 5,6-dimethoxy-2-(2-methoxyphenyl)-4H-chromen-4-one 312.32 14484690 BXGC0008721 8-Hydroxyhesperetin 8-glucoside C22H22O12 JNHIUGKYXOYDMR-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C(O)C=C2O InChI=1S/C22H22O12/c1-31-13-3-2-8(4-9(13)24)14-6-11(26)16-10(25)5-12(27)20(21(16)32-14)34-22-19(30)18(29)17(28)15(7-23)33-22/h2-6,15,17-19,22-25,27-30H,7H2,1H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 478.4 74977928 BXGC0008722 8-Hydroxyhesperetin 8-glucoside 3'-sulfate C22H22O15S HUTZNOYDOCPVOR-UHFFFAOYSA-N COC1=C(OS(O)(=O)=O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C(O)C=C2O InChI=1S/C22H22O15S/c1-33-12-3-2-8(4-14(12)37-38(30,31)32)13-6-10(25)16-9(24)5-11(26)20(21(16)34-13)36-22-19(29)18(28)17(27)15(7-23)35-22/h2-6,15,17-19,22-24,26-29H,7H2,1H3,(H,30,31,32) [5-(5,7-dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-methoxyphenyl]oxidanesulfonic acid 558.47 74977935 BXGC0008723 Sudachitin C18H16O8 XRHHDQSPFPQKMS-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one 360.31 12443122 50412274 CHEMBL479233 BXGC0008724 Sudachiin A C24H26O13 ZSAJLBLZRADOLX-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C24H26O13/c1-32-13-6-9(4-5-11(13)36-24-19(30)18(29)16(27)14(8-25)37-24)12-7-10(26)15-17(28)22(33-2)20(31)23(34-3)21(15)35-12/h4-7,14,16,18-19,24-25,27-31H,8H2,1-3H3 5,7-dihydroxy-6,8-dimethoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 522.46 73829938 BXGC0008725 7-(4-Carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside C30H34O17 FPEYXBLVSDJZDD-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC(=O)CC(C)(O)CC(O)=O)C(OC)=C2O1 InChI=1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)47-28-26(42-3)22(37)20-13(32)8-15(44-25(20)27(28)43-4)12-5-6-14(16(7-12)41-2)45-29-24(39)23(38)21(36)17(11-31)46-29/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34) 3-hydroxy-5-{[5-hydroxy-6,8-dimethoxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-7-yl]oxy}-3-methyl-5-oxopentanoic acid 666.58 74977947 BXGC0008726 Americanin B C27H24O9 VDIFGESBHJLSFS-OWOJBTEDSA-N OCC1OC2=C(OC1C1=CC3=C(OC(C(CO)O3)C3=CC(O)=C(O)C=C3)C=C1)C=C(\C=C\C=O)C=C2 InChI=1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2/b2-1+ (2E)-3-{3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl}prop-2-enal 492.47 73352644 CHEMBL2442727 BXGC0008727 Luteolin 7-methyl ether C16H12O6 RRRSSAVLTCVNIQ-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one 300.26 5318214 6B5 50240943 CHEMBL183745 BXGC0008728 Apigenin 7-glucoside C21H20O10 KMOUJOKENFFTPU-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2 5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 432.38 5385553 BXGC0008729 2''-Acetylcosmosiin C23H22O11 LGPATLKJAZAUNQ-UHFFFAOYSA-N CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C23H22O11/c1-10(25)31-22-21(30)20(29)18(9-24)34-23(22)32-13-6-14(27)19-15(28)8-16(33-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,18,20-24,26-27,29-30H,9H2,1H3 4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate 474.41 73829943 BXGC0008730 6''-Acetylcosmosiin C23H22O11 LYFXRHUNCZZUTQ-UHFFFAOYSA-N CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C23H22O11/c1-10(24)31-9-18-20(28)21(29)22(30)23(34-18)32-13-6-14(26)19-15(27)8-16(33-17(19)7-13)11-2-4-12(25)5-3-11/h2-8,18,20-23,25-26,28-30H,9H2,1H3 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate 474.41 14325222 BXGC0008731 2'',3''-Diacetylcosmosiin C25H24O12 RLRNEHZJFFGOEN-UHFFFAOYSA-N CC(=O)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1OC(C)=O InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3 4-(acetyloxy)-5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate 516.45 73829950 BXGC0008732 3'',4''-Diacetylcosmosiin C25H24O12 CMWPZWGBXSNJLC-UHFFFAOYSA-N CC(=O)OC1C(CO)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1OC(C)=O InChI=1S/C25H24O12/c1-11(27)33-23-20(10-26)37-25(22(32)24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3 3-(acetyloxy)-5-hydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-2-(hydroxymethyl)oxan-4-yl acetate 516.45 74977525 BXGC0008733 6''-Malonylcosmosiin C24H22O13 JXWAQRJFONLTSI-UHFFFAOYSA-N OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29) 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 518.42 5856141 BXGC0008734 Terniflorin C30H26O12 WPQRDUGBKUNFJW-XCVCLJGOSA-N OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-13,24,27-33,36-38H,14H2/b10-3+ (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 578.52 131752172 BXGC0008735 Piperitoside C30H26O13 XOUIVGIMRZSXJE-WAPJZHGLSA-N OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC(=O)\C=C/C3=CC(O)=C(O)C=C3)C=C2)C(O)C(O)C1O InChI=1S/C30H26O13/c31-13-24-27(37)28(38)29(39)30(43-24)41-17-10-20(34)26-21(35)12-22(42-23(26)11-17)15-3-5-16(6-4-15)40-25(36)8-2-14-1-7-18(32)19(33)9-14/h1-12,24,27-34,37-39H,13H2/b8-2- 4-(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenyl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate 594.52 131752173 BXGC0008736 Isorhoifolin C27H30O14 FKIYLTVJPDLUDL-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 578.52 5377847 BXGC0008737 Menthoside C36H36O17 VFFCBWDFYBEZAX-YCRREMRBSA-N CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(OC(=O)\C=C\C4=CC(O)=C(O)C=C4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C36H36O17/c1-15-29(42)31(44)33(46)35(49-15)48-14-26-30(43)32(45)34(47)36(53-26)51-19-11-22(39)28-23(40)13-24(52-25(28)12-19)17-4-6-18(7-5-17)50-27(41)9-3-16-2-8-20(37)21(38)10-16/h2-13,15,26,29-39,42-47H,14H2,1H3/b9-3+ 4-{5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-2-yl}phenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 740.66 131752174 BXGC0008738 3,5-Dimethylquercetin C17H14O7 AOFQCVDYMNHCKD-UHFFFAOYSA-N COC1=C2C(=O)C(OC)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-chromen-4-one 330.29 5489501 CHEMBL2043331 BXGC0008739 3,5-Dimethylquercetin glucoside C23H24O12 CDYUZFASKHTVED-BPAZWDACSA-N COC1=CC(O)=CC2=C1C(=O)C(OC)=C(O2)C1=CC(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 InChI=1S/C23H24O12/c1-31-13-6-10(25)7-14-16(13)18(28)22(32-2)21(33-14)9-3-4-12(11(26)5-9)34-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1 7-hydroxy-2-[3-hydroxy-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)phenyl]-3,5-dimethoxy-4H-chromen-4-one 492.43 BXGC0008740 Quercetin 7-glucosylrhamnoside C27H30O16 HIEKMCGJSNLAGG-MTKPOXERSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O16/c1-8-17(32)20(35)23(38)26(39-8)43-25-21(36)18(33)15(7-28)42-27(25)40-10-5-13(31)16-14(6-10)41-24(22(37)19(16)34)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-21,23,25-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4H-chromen-4-one 610.52 5488542 BXGC0008741 Quercetin 3-robinobioside 7-rhamnoside C33H40O20 BFCXCFJUDBNEMU-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 756.66 13845945 BXGC0008742 Quercetin 3,7-dirhamnoside C27H30O15 GXLQUHPXGLZNGE-UHFFFAOYSA-N CC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(C)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 594.52 BXGC0008743 3',4'-Dimethylquercetin C17H14O7 MHALJYZRPGYQSI-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one 330.29 5487855 CHEMBL2043330 BXGC0008744 Quercetin 3-arabinoside 7-glucoside C26H28O16 QOTHERNBBVJOEC-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OCC(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C26H28O16/c27-6-15-18(33)20(35)22(37)26(41-15)39-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-25-21(36)17(32)13(31)7-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 596.49 14054266 BXGC0008745 Quercetin 3-rhamnoside 7-glucoside C27H30O16 MCTZMXCUYPDYNE-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 610.52 14484601 BXGC0008746 Quercetin 4',7-diglucoside C27H30O17 QZXHFNCQMMUANB-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2 3,5-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 626.52 73157268 BXGC0008747 Tamarixetin C16H12O7 FPLMIPQZHHQWHN-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 316.26 5281699 50325674 CHEMBL226034 BXGC0008748 3,3',4',5,5',8-Hexahydroxyflavone C15H10O8 JGTKWAPKKUUANC-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=CC(O)=C2O1 InChI=1S/C15H10O8/c16-6-1-2-7(17)15-10(6)12(21)13(22)14(23-15)5-3-8(18)11(20)9(19)4-5/h1-4,16-20,22H 3,5,8-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 318.24 44258711 BXGC0008749 Ranupenin 3-rutinoside C28H32O17 AWDJLPGVCMQRAF-UHFFFAOYSA-N COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)=C(O2)C1=CC(O)=C(O)C=C1 InChI=1S/C28H32O17/c1-8-16(32)20(36)22(38)27(42-8)41-7-14-17(33)21(37)23(39)28(43-14)45-26-19(35)15-12(31)6-13(40-2)18(34)25(15)44-24(26)9-3-4-10(29)11(30)5-9/h3-6,8,14,16-17,20-23,27-34,36-39H,7H2,1-2H3 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 640.54 74978543 BXGC0008750 Azaleatin 3-arabinoside C21H20O11 YBUCFCOHYGARIM-UHFFFAOYSA-N COC1=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C21H20O11/c1-29-13-5-9(22)6-14-15(13)17(27)20(32-21-18(28)16(26)12(25)7-30-21)19(31-14)8-2-3-10(23)11(24)4-8/h2-6,12,16,18,21-26,28H,7H2,1H3 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 448.38 131752176 BXGC0008751 Azaleatin 3-galactoside C22H22O12 HJOBXPHWOUTSLV-UHFFFAOYSA-N COC1=C2C(=O)C(OC3OC(CO)C(O)C(O)C3O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C22H22O12/c1-31-12-5-9(24)6-13-15(12)17(28)21(20(32-13)8-2-3-10(25)11(26)4-8)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 478.4 74978350 BXGC0008752 Azaleatin 3-rutinoside C28H32O16 ZQGOPIYRGSTAIY-UHFFFAOYSA-N COC1=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=CC(O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-14(39-2)6-11(29)7-15(17)42-25(26)10-3-4-12(30)13(31)5-10/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 624.54 74978351 BXGC0008753 Isoquercitrin C21H20O12 OVSQVDMCBVZWGM-QSOFNFLRSA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 464.38 5280804 HW2 153265 CHEMBL250450 BXGC0008754 Quercetin 3-galactosyl-(1->6)-glucoside C27H30O17 FDRQPMVGJOQVTL-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 626.52 13915961 BXGC0008755 Quercetin 3,3'-diglucoside C27H30O17 VAFSBVRKSHSWHW-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=CC(=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O2)C=C(O)C=C3O)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-3-8(1-2-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2 5,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 626.52 BXGC0008756 Quercetin 3,4'-diglucoside C27H30O17 RPVIQWDFJPYNJM-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(C=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2 5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 626.52 22630387 BXGC0008757 Quercetin 3,7-diglucoside C27H30O17 BNSCASRSSGJHQH-DEFKTLOSSA-N OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 626.52 10121947 CHEMBL591113 BXGC0008758 Vincetoxicoside A C27H30O16 OTUCXMIQUNROBJ-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 610.52 14130922 BXGC0008759 Quercetin 3-glucoside 7-xyloside C26H28O16 PSTSYYSBVQVSOG-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=CC(OC4OCC(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C26H28O16/c27-6-15-18(33)20(35)22(37)26(41-15)42-24-19(34)16-12(30)4-9(39-25-21(36)17(32)13(31)7-38-25)5-14(16)40-23(24)8-1-2-10(28)11(29)3-8/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 596.49 74978152 BXGC0008760 Helichrysoside C30H26O14 NBAZENYUDPJQIH-FPYGCLRLSA-N [H]\C(=C(\[H])C1=CC=C(O)C=C1)C(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+ (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 610.52 13917529 BXGC0008761 Quercetin 3-(2-galloylglucoside) C28H24O16 PXGWEUQZDRUMRE-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate 616.48 13889202 BXGC0008762 Quercetin 3-(6''-malonyl-glucoside) C24H22O15 NBQPHANHNTWDML-UHFFFAOYSA-N OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1O InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30) 3-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 550.42 14730813 BXGC0008763 2-Decenoic acid C10H18O2 WXBXVVIUZANZAU-CMDGGOBGSA-N CCCCCCC\C=C\C(O)=O InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+ (2E)-dec-2-enoic acid 170.25 5282724 CHEMBL2229622 BXGC0008764 Salvianolic acid L C36H30O16 CLZDRNKNWXDFQT-UHFFFAOYSA-N OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)C1C(C2=CC(O)=C(O)C=C2)C(=CC2=C1C(O)=C(O)C=C2)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48) 2-(3-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid 718.61 11765414 BXGC0008765 Suillusin C19H14O8 MWJUVQKVZFIANK-UHFFFAOYSA-N COC(=O)C12OC3=CC=C(O)C=C3C1C(=O)C(O)=C2C1=CC=C(O)C(O)=C1 InChI=1S/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,15,20-23H,1H3 methyl 5-(3,4-dihydroxyphenyl)-4,11-dihydroxy-3-oxo-7-oxatricyclo[6.4.0.02,?]dodeca-1(12),4,8,10-tetraene-6-carboxylate 370.31 131752178 BXGC0008766 Isorhamnetin 3,7-diglucoside C28H32O17 ZYYJHXKSQKLEBL-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 640.54 6239259 BXGC0008767 Isorhamnetin 3,4'-diglucoside C28H32O17 VKVBSQRURLRCHO-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3 5,7-dihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 640.54 5901757 BXGC0008768 Isorhamnetin 3-glucoside 7-rhamnoside C28H32O16 NEJKEXUJCSYMCC-PXBUXKMDSA-N COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 624.54 72188972 BXGC0008769 Isorhamnetin 3-glucoside 4'-rhamnoside C28H32O16 GVBDKXQDCPGLFU-UHFFFAOYSA-N COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)42-13-4-3-10(5-14(13)39-2)25-26(20(34)17-12(31)6-11(30)7-15(17)41-25)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3 5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 624.54 74978259 BXGC0008770 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one C18H18O4 TZEQDSMFACWASC-MDZDMXLPSA-N COC1=C(C)C(O)=C(C)C(O)=C1C(=O)\C=C\C1=CC=CC=C1 InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+ (2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one 298.33 10424762 CHEMBL463095 BXGC0008771 Carthamone C21H20O11 SBAFZBVZGFUKPK-ZZXKWVIFSA-N OCC1OC(OC2=C(C(=O)\C=C\C3=CC=C(O)C=C3)C(=O)C=C(O)C2=O)C(O)C(O)C1O InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,26,28-30H,8H2/b6-3+ 5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexa-2,5-diene-1,4-dione 448.38 BXGC0008772 4-Deoxyadhumulone C21H30O4 VXESUOYBWMDWCJ-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3 2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one 346.46 91753952 BXGC0008773 Vamonolide C28H40O6 LTYSVVJJHYDSMR-UHFFFAOYSA-N CC(C1CCC2(O)C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C)C1CC(C)C(C)C(=O)O1 InChI=1S/C28H40O6/c1-14-13-19(33-24(30)15(14)2)16(3)17-9-12-27(31)21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,14-19,21-23,31-32H,8-13H2,1-5H3 15-[1-(4,5-dimethyl-6-oxooxan-2-yl)ethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,?.0?,1?.01?,1?]octadec-7-en-9-one 472.61 13939886 BXGC0008774 (6alpha,22E)-6-Hydroxy-4,7,22-ergostatrien-3-one C28H42O2 IVVQZKHUQOPDBT-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24,26,30H,9-14H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-6,9-dien-5-one 410.63 14015442 BXGC0008775 Physangulide C28H42O9 OREAQOXKZSQPCV-UHFFFAOYSA-N CC(O)(C1CCC2C3CC4OC44C(O)C(O)CC(=O)C4(C)C3CCC12C)C1CC(C)(O)C(C)(O)C(=O)O1 InChI=1S/C28H42O9/c1-23-9-8-15-13(10-19-28(37-19)21(31)16(29)11-18(30)25(15,28)3)14(23)6-7-17(23)26(4,34)20-12-24(2,33)27(5,35)22(32)36-20/h13-17,19-21,29,31,33-35H,6-12H2,1-5H3 15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadecan-3-one 522.63 14605176 BXGC0008776 (3beta,23E)-3-Hydroxy-27-norcycloart-23-en-25-one C29H46O2 WNTCMDLOMSFFPE-VQHVLOKHSA-N CC(C\C=C\C(C)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+ (3E)-6-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}hept-3-en-2-one 426.67 131752180 BXGC0008777 Withangulatin A C30H38O8 PLPXOWZTDPJPHC-UHFFFAOYSA-N CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C InChI=1S/C30H38O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,12,16,18,20-21,23-25,33,35H,9-11,13H2,1-6H3 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadeca-4,14-dien-13-yl acetate 526.62 14779030 BXGC0008778 Granatin B C41H28O27 OYPBFXPEIVEPRY-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC3C2OC(=O)C2=CC(O)=C(O)C4=C2C2C(=CC(=O)C(O)(O4)C2(O)O)C(=O)OC13 InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)41(61,68-31)40(23,59)60)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30, 1,16,17,18,21,22,23,34,35,39,39-undecahydroxy-2,5,13,26,31-pentaoxo-6,9,12,27,30,40-hexaoxaoctacyclo[34.3.1.0?,3?.0?,2?.01?,2?.01?,1?.02?,2?.032,3?]tetraconta-3,14,16,18,20,22,24,32,34,36-decaen-8-yl 3,4,5-trihydroxybenzoate 952.64 131752181 BXGC0008779 Punicalagin C48H28O30 ZJVUMAFASBFUBG-UHFFFAOYSA-N OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)OC5=C6C(C(=O)OC(C(O)=C3O)=C46)=C(C(O)=C5O)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3- 3,4,5,15,16,17-hexahydroxy-8,13-dioxo-11-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,?.01?,2?.021,3?.02?,2?.02?,33]pentatriaconta-1(27),2(7),3,5,15,17,19,21(30),22,24(29),28(33),34-dodecaen-10-y 1084.72 16129869 BXGC0008780 (1S,3R,4R)-p-Menthane-1,3-diol C10H20O2 IIZCEIWXLSJQFP-UHFFFAOYSA-N CC(C)C1CCC(C)(O)CC1O InChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3 1-methyl-4-(propan-2-yl)cyclohexane-1,3-diol 172.26 524005 BXGC0008781 Tsibulin 2 C11H18O2 XVMHOOYMJFUEQW-UHFFFAOYSA-N CCCCCCC1CC(=O)CC1=O InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h9H,2-8H2,1H3 4-hexylcyclopentane-1,3-dione 182.26 14391671 BXGC0008782 (R)-2-Acetoxy-p-mentha-1,8-diene C12H18O2 JHXHCWZOYQCWJN-UHFFFAOYSA-N CC(=C)C1CCC(C)=C(C1)OC(C)=O InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h11H,1,5-7H2,2-4H3 2-methyl-5-(prop-1-en-2-yl)cyclohex-1-en-1-yl acetate 194.27 101413597 BXGC0008783 Tsibulin 1 C13H22O2 SKPOJVSKGJMOJV-UHFFFAOYSA-N CCCCCCCCC1CC(=O)CC1=O InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-11-9-12(14)10-13(11)15/h11H,2-10H2,1H3 4-octylcyclopentane-1,3-dione 210.31 180441 BXGC0008784 p-Hydroxynonanophenone C15H22O2 JZBXYOOARNRUME-UHFFFAOYSA-N CCCCCCCCC(=O)C1=CC=C(O)C=C1 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13/h9-12,16H,2-8H2,1H3 1-(4-hydroxyphenyl)nonan-1-one 234.33 167093 50189963 CHEMBL213237 BXGC0008785 4(15)-Copaen-11-ol C15H24O FVPQQGXKOCOMAU-UHFFFAOYSA-N CC(C)(O)C1CCC2(C)C3CCC(=C)C2C13 InChI=1S/C15H24O/c1-9-5-6-11-12-10(14(2,3)16)7-8-15(11,4)13(9)12/h10-13,16H,1,5-8H2,2-4H3 2-{6-methyl-8-methylidenetricyclo[4.4.0.02,?]decan-3-yl}propan-2-ol 220.35 14807655 BXGC0008786 (3xi,7(11)Z)-7(11)-Copaene-4,12-diol C15H24O2 VCKNBYBUMOAFMV-MDZDMXLPSA-N C\C(CO)=C1\CCC2(C)C3CCC(C)(O)C2C13 InChI=1S/C15H24O2/c1-9(8-16)10-4-6-14(2)11-5-7-15(3,17)13(14)12(10)11/h11-13,16-17H,4-8H2,1-3H3/b10-9+ (8E)-8-(1-hydroxypropan-2-ylidene)-1,3-dimethyltricyclo[4.4.0.02,?]decan-3-ol 236.35 131752182 BXGC0008787 3xi-4-Copanol C15H26O AZCJPMYIWXNBMH-UHFFFAOYSA-N CC(C)C1CCC2(C)C3CCC(C)(O)C2C13 InChI=1S/C15H26O/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(14)12(10)11/h9-13,16H,5-8H2,1-4H3 1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.02,?]decan-3-ol 222.37 14807649 BXGC0008788 11-Copaen-4-ol C15H24O DGXZNOOUXAHVAE-UHFFFAOYSA-N CC(=C)C1CCC2(C)C3CCC(C)(O)C2C13 InChI=1S/C15H24O/c1-9(2)10-5-7-14(3)11-6-8-15(4,16)13(14)12(10)11/h10-13,16H,1,5-8H2,2-4H3 1,3-dimethyl-8-(prop-1-en-2-yl)tricyclo[4.4.0.02,?]decan-3-ol 220.35 14807653 BXGC0008789 xi-10-Hydroxyoctadecanoic acid C18H36O3 PAZZVPKITDJCPV-UHFFFAOYSA-N CCCCCCCCC(O)CCCCCCCCC(O)=O InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21) 10-hydroxyoctadecanoic acid 300.48 9561835 BXGC0008790 xi-17-Methyloctadecanoic acid C19H38O2 YETXGSGCWODRAA-UHFFFAOYSA-N CC(C)CCCCCCCCCCCCCCCC(O)=O InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21) 17-methyloctadecanoic acid 298.5 3083779 BXGC0008791 Epicatechin 6-C-glucoside C21H24O11 PWMSPKVTJLJDDS-NOCOPWLTSA-N OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2O[C@@H]([C@H](O)CC2=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C21H24O11/c22-6-14-17(28)18(29)19(30)21(32-14)15-11(25)5-13-8(16(15)27)4-12(26)20(31-13)7-1-2-9(23)10(24)3-7/h1-3,5,12,14,17-30H,4,6H2/t12-,14-,17-,18+,19-,20-,21?/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 452.41 131752183 BXGC0008792 Catechin 6-C-glucoside C21H24O11 PWMSPKVTJLJDDS-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(C(O)C2)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C21H24O11/c22-6-14-17(28)18(29)19(30)21(32-14)15-11(25)5-13-8(16(15)27)4-12(26)20(31-13)7-1-2-9(23)10(24)3-7/h1-3,5,12,14,17-30H,4,6H2 2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 452.41 59010767 BXGC0008793 Epicatechin 8-C-glucoside C21H24O11 XWDHVYPMZCGHNM-BESDQCQNSA-N OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC=C(O)C(O)=C1 InChI=1S/C21H24O11/c22-6-14-16(28)17(29)18(30)21(31-14)15-12(26)5-10(24)8-4-13(27)19(32-20(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-19,21-30H,4,6H2/t13-,14-,16-,17+,18-,19-,21?/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 452.41 131752184 BXGC0008794 Catechin 8-C-glucoside C21H24O11 XWDHVYPMZCGHNM-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC(O)=C(O)C=C1 InChI=1S/C21H24O11/c22-6-14-16(28)17(29)18(30)21(31-14)15-12(26)5-10(24)8-4-13(27)19(32-20(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-19,21-30H,4,6H2 2-(3,4-dihydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 452.41 14345562 BXGC0008795 Procyanidin B2 6-C-glucoside C36H36O17 VRCSTDIDMJHJBX-XXXODXNESA-N OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2O[C@@H]([C@H](O)[C@H](C2=C1O)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C36H36O17/c37-10-23-28(46)31(49)32(50)36(52-23)25-20(44)9-22-26(29(25)47)27(30(48)34(51-22)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-21(45)33(53-35(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,21,23,27-28,30-34,36-50H,7,10H2/t21-,23-,27+,28-,30-,31 (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 740.66 131752185 BXGC0008796 Procyanidin B1 6-C-glucoside C36H36O17 VRCSTDIDMJHJBX-ZUVQFHENSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2O[C@@H]([C@H](O)[C@H](C2=C1O)C1=C(O)C=C(O)C2=C1O[C@@H]([C@@H](O)C2)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C36H36O17/c37-10-23-28(46)31(49)32(50)36(52-23)25-20(44)9-22-26(29(25)47)27(30(48)34(51-22)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-21(45)33(53-35(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,21,23,27-28,30-34,36-50H,7,10H2/t21-,23+,27-,28+,30+,31 (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 740.66 21636073 BXGC0008797 Procyanidin B2 8-C-glucoside C36H36O17 JBDZOCOBUGXPJW-LYGYLKCLSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2O[C@@H]([C@H](O)[C@@H](C3=C(O)C=C(O)C4=C3O[C@@H]([C@H](O)C4)C3=CC=C(O)C(O)=C3)C2=C(O)C=C1O)C1=CC=C(O)C(O)=C1 InChI=1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2/t22-,23-,27+,28-,29-,30+,31-, (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 740.66 21637579 BXGC0008798 Procyanidin B1 8-C-glucoside C36H36O17 JBDZOCOBUGXPJW-DFVINFJYSA-N OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2O[C@@H]([C@H](O)[C@@H](C3=C(O)C=C(O)C4=C3O[C@@H]([C@@H](O)C4)C3=CC=C(O)C(O)=C3)C2=C(O)C=C1O)C1=CC=C(O)C(O)=C1 InChI=1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2/t22-,23+,27-,28+,29+,30-,31+, (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 740.66 21636072 BXGC0008799 (2R)-Naringenin 6,8-di-C-glucoside C27H32O15 KLDARLGFVGIIIL-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C(C2OC(CO)C(O)C(O)C2O)=C1O InChI=1S/C27H32O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-4,11-13,17-18,21-24,26-30,32-39H,5-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one 596.53 14427359 BXGC0008800 Neocarlinoside C26H28O15 XBGYTZHKGMCEGE-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OCC(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one 580.49 3542481 BXGC0008801 Diosmetin 3,8-di-C-glucoside C28H32O16 OZSVEJJFZRCNON-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=C(C2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(O)C=C2O InChI=1S/C28H32O16/c1-41-12-3-2-8(4-9(12)31)25-17(28-24(40)22(38)19(35)14(7-30)43-28)20(36)15-10(32)5-11(33)16(26(15)44-25)27-23(39)21(37)18(34)13(6-29)42-27/h2-5,13-14,18-19,21-24,27-35,37-40H,6-7H2,1H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 624.54 74977721 BXGC0008802 Lucenin 2 C27H30O16 ZLPSOQFIIQIIAX-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 610.52 3549960 BXGC0008803 Diosmetin 6,8-di-C-glucoside C28H32O16 GEFQDWALEWZTAR-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3O)=C(O)C(C3OC(CO)C(O)C(O)C3O)=C2O1 InChI=1S/C28H32O16/c1-41-11-3-2-8(4-9(11)31)12-5-10(32)15-20(35)16(27-24(39)22(37)18(33)13(6-29)43-27)21(36)17(26(15)42-12)28-25(40)23(38)19(34)14(7-30)44-28/h2-5,13-14,18-19,22-25,27-31,33-40H,6-7H2,1H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 624.54 74977720 BXGC0008804 Lucenin 2,7-O-rhamnoside C33H40O20 JGKAYWDKUOHFBC-UHFFFAOYSA-N CC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O20/c1-8-19(39)23(43)28(48)33(49-8)53-30-17(31-26(46)24(44)20(40)14(6-34)51-31)22(42)16-12(38)5-13(9-2-3-10(36)11(37)4-9)50-29(16)18(30)32-27(47)25(45)21(41)15(7-35)52-32/h2-5,8,14-15,19-21,23-28,31-37,39-48H,6-7H2,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 756.66 74977634 BXGC0008805 Apigenin 3,6-di-C-glucoside C27H30O15 LXJLIJWTKFLSRJ-UHFFFAOYSA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(C3=CC=C(O)C=C3)=C(C3OC(CO)C(O)C(O)C3O)C2=O)C=C1O InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)14-10(31)5-11-15(19(14)34)20(35)16(25(40-11)8-1-3-9(30)4-2-8)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-34,36-39H,6-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 594.52 74977439 BXGC0008806 Acacetin 3,6-di-C-glucoside C28H32O15 RRYBNEMBSQZZBH-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(C2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(C1OC(CO)C(O)C(O)C1O)=C2O InChI=1S/C28H32O15/c1-40-10-4-2-9(3-5-10)26-17(28-25(39)23(37)19(33)14(8-30)43-28)21(35)16-12(41-26)6-11(31)15(20(16)34)27-24(38)22(36)18(32)13(7-29)42-27/h2-6,13-14,18-19,22-25,27-34,36-39H,7-8H2,1H3 5,7-dihydroxy-2-(4-methoxyphenyl)-3,6-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 608.54 74977543 BXGC0008807 Genkwanin 6-C-glucoside 8-C-galactoside C28H32O15 GHHBRJNUNAWXEV-QVCVYZROSA-N COC1=C(C2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C28H32O15/c1-40-25-16(27-23(38)21(36)18(33)13(7-29)42-27)20(35)15-11(32)6-12(9-2-4-10(31)5-3-9)41-26(15)17(25)28-24(39)22(37)19(34)14(8-30)43-28/h2-6,13-14,18-19,21-24,27-31,33-39H,7-8H2,1H3/t13-,14-,18-,19+,21+,22+,23-,24-,27?,28?/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 608.54 131752186 BXGC0008808 Isomargaritene C28H32O14 JIKPWRRUSIBFLE-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)=C(O)C=C2O1 InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one 592.55 74977542 BXGC0008809 Isoswertisin 4'-glucoside C28H32O15 ZCDDNVDFOHBRBE-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C=C(OC2=C1C1OC(CO)C(O)C(O)C1O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C28H32O15/c1-39-15-7-13(32)18-12(31)6-14(41-26(18)19(15)27-24(37)22(35)20(33)16(8-29)42-27)10-2-4-11(5-3-10)40-28-25(38)23(36)21(34)17(9-30)43-28/h2-7,16-17,20-25,27-30,32-38H,8-9H2,1H3 5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 608.54 74977792 BXGC0008810 Isoswertin 2''-rhamnoside C28H32O14 HFUYHHROXLKXRR-UHFFFAOYSA-N COC1=C(C2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1 InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 592.55 14427340 BXGC0008811 Molludistin 2''-rhamnoside C27H30O13 JNFIIHAPWGTZJC-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C=C(OC2=C1C1OCC(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C1=CC=C(O)C=C1 InChI=1S/C27H30O13/c1-10-20(32)22(34)23(35)27(38-10)40-26-21(33)15(31)9-37-25(26)19-17(36-2)8-14(30)18-13(29)7-16(39-24(18)19)11-3-5-12(28)6-4-11/h3-8,10,15,20-23,25-28,30-35H,9H2,1-2H3 8-{4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 562.52 74977784 BXGC0008812 Maysin C27H28O14 GKLSYIMLZDYQBJ-UHFFFAOYSA-N CC1OC(OC2C(O)C(=O)C(C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4H-chromen-4-one 576.5 194340 BXGC0008813 Maysin 3'-methyl ether C28H30O14 OKTXLUXOQRQVRH-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(C)C(=O)C(O)C3OC3OC(C)C(O)C(O)C3O)=C(O)C=C2O1 InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-4H-chromen-4-one 590.53 74977693 BXGC0008814 Apimaysin C27H28O13 LCQVQAZLYBJMGJ-UHFFFAOYSA-N CC1OC(OC2C(O)C(=O)C(C)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19,22-28,30-31,33-36H,1-2H3 5,7-dihydroxy-6-{4-hydroxy-6-methyl-5-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}-2-(4-hydroxyphenyl)-4H-chromen-4-one 560.5 194566 BXGC0008815 Isoscoparin 2''-glucoside C28H32O16 AQQFWSYLUDMDBP-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2O1 InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 624.54 74977689 BXGC0008816 Isoscoparin 2''-(6-(E)-p-coumaroylglucoside) C37H38O18 PLLYYRRPIIWFON-RUDMXATFSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)=C(O)C=C2O1 InChI=1S/C37H38O18/c1-50-22-10-16(5-8-18(22)40)21-11-19(41)27-23(52-21)12-20(42)28(31(27)46)35-36(33(48)29(44)24(13-38)53-35)55-37-34(49)32(47)30(45)25(54-37)14-51-26(43)9-4-15-2-6-17(39)7-3-15/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-4+ [6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 770.69 131752187 BXGC0008817 Isoscoparin 7-glucoside C28H32O16 OIGSSDJKYJBKMU-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H32O16/c1-40-13-4-9(2-3-10(13)31)12-5-11(32)18-14(41-12)6-15(43-28-26(39)24(37)21(34)17(8-30)44-28)19(22(18)35)27-25(38)23(36)20(33)16(7-29)42-27/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 624.54 BXGC0008818 Citrusinol C20H16O6 OKQQXHUICMLKQI-UHFFFAOYSA-N CC1(C)OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2C=C1)C1=CC=C(O)C=C1 InChI=1S/C20H16O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3 3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one 352.34 44259051 CHEMBL463744 BXGC0008819 Cycloartocarpesin C20H16O6 LXEJWVDCRDILQQ-UHFFFAOYSA-N CC1(C)OC2=CC3=C(C(O)=C2C=C1)C(=O)C=C(O3)C1=C(O)C=C(O)C=C1 InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-9,21-22,24H,1-2H3 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one 352.34 15224382 50193721 CHEMBL221908 BXGC0008820 Kaempferol 7-rhamnoside C21H20O10 HQNOUCSPWAGQND-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 432.38 13940823 BXGC0008821 Kaempferol 3-galactoside 7-rhamnoside C27H30O15 JYXSWDCPHRTYGU-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 594.52 14035324 BXGC0008822 Kaempferol 3-sophoroside 7-rhamnoside C33H40O20 VRYWDBDPXMHHGE-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 756.66 74978018 BXGC0008823 Kaempferol 3-sophorotrioside 7-rhamnoside C39H50O25 BFCBWGVCQKVMCS-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C39H50O25/c1-11-21(45)26(50)30(54)36(56-11)57-14-6-15(44)20-16(7-14)58-32(12-2-4-13(43)5-3-12)33(25(20)49)62-38-35(29(53)24(48)18(9-41)60-38)64-39-34(28(52)23(47)19(10-42)61-39)63-37-31(55)27(51)22(46)17(8-40)59-37/h2-7,11,17-19,21-24,26-31,34-48 3-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 918.8 74978025 BXGC0008824 Astragalin C21H20O11 JPUKWEQWGBDDQB-QSOFNFLRSA-N OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 448.38 5282102 226182 CHEMBL233930 BXGC0008825 2''-Apiosylastragalin C26H28O15 MNBRHJWOHPGQIW-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C26H28O15/c27-7-15-17(32)19(34)22(41-25-23(35)26(36,8-28)9-37-25)24(39-15)40-21-18(33)16-13(31)5-12(30)6-14(16)38-20(21)10-1-3-11(29)4-2-10/h1-6,15,17,19,22-25,27-32,34-36H,7-9H2 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 580.49 5465153 BXGC0008826 Astragalin 4'-glucoside C27H30O16 CRHCCDOCWGWLSH-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-3-1-9(2-4-11)24-25(19(34)16-12(31)5-10(30)6-13(16)40-24)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2 5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 610.52 14730435 BXGC0008827 Kaempferol 3-(2''-rhamnosylrutinoside) C33H40O19 WQRYALSJYYLFRY-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3 3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 740.66 74978013 BXGC0008828 Astragalin 7-glucoside C27H30O16 XFFQVRFGLSBFON-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 610.52 13647408 BXGC0008829 2''-Galloylastragalin C28H24O15 UWIQWJHBYRTKAL-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate 600.48 BXGC0008830 6''-Malonylastragalin C24H22O14 XEXCLTHHXIWUHO-UHFFFAOYSA-N OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C1O InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29) 3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 534.42 14162698 BXGC0008831 2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin C39H32O15 FVUOCOCBVMNVGQ-IAGONARPSA-N OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C39H32O15/c40-19-29-36(52-30(46)15-5-20-1-9-23(41)10-2-20)34(49)38(53-31(47)16-6-21-3-11-24(42)12-4-21)39(51-29)54-37-33(48)32-27(45)17-26(44)18-28(32)50-35(37)22-7-13-25(43)14-8-22/h1-18,29,34,36,38-45,49H,19H2/b15-5+,16-6+ 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 740.66 6438582 BXGC0008832 Kaempferol 3-(2",6"-di-(E)-p-coumarylglucoside) C39H32O15 YXXQUJGFZPLXJV-IAGONARPSA-N OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2/b15-5+,16-6+ (6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 740.66 14375766 BXGC0008833 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside C36H36O18 GTTHRFWSXLOEPD-XCVCLJGOSA-N OCC1OC(OC2=CC=C(C=C2)C2=C(OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O InChI=1S/C36H36O18/c37-13-22-26(42)29(45)31(47)35(52-22)50-19-8-4-16(5-9-19)33-34(28(44)25-20(40)11-18(39)12-21(25)51-33)54-36-32(48)30(46)27(43)23(53-36)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+ (6-{[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 756.66 131752188 BXGC0008834 Kaempferol 3-rhamnoside C21H20O10 SOSLMHZOJATCCP-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 432.38 5835713 BXGC0008835 Multiflorin B C27H30O15 ZCSDEGFPWXFQLB-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3 3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 594.52 BXGC0008836 Multiflorin A C29H32O16 KXOPSQZLBRPJGX-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3 {6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 636.55 BXGC0008837 Kaempferitrin C27H30O14 PUPKKEQDLNREIM-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})-4H-chromen-4-one 578.52 12305415 BXGC0008838 Kaempferol 7-glucoside C21H20O11 YPWHZCPMOQGCDQ-HMGRVEAOSA-N OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 448.38 10095180 226180 CHEMBL469441 BXGC0008839 Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside C44H50O25 YXXQWPJFPHUNRF-FPYGCLRLSA-N COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-3 2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoat 978.85 131752189 BXGC0008840 Kaempferide C16H12O6 SQFSKOYWJBQGKQ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one 300.26 5281666 50084978 CHEMBL40919 BXGC0008841 Sexangularetin 3-glucoside 7-rhamnoside C28H32O16 LSHYTUQCUQMUJP-UHFFFAOYSA-N COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O InChI=1S/C28H32O16/c1-9-16(32)19(35)21(37)27(40-9)41-13-7-12(31)15-18(34)26(44-28-22(38)20(36)17(33)14(8-29)42-28)23(43-25(15)24(13)39-2)10-3-5-11(30)6-4-10/h3-7,9,14,16-17,19-22,27-33,35-38H,8H2,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 624.54 74978521 BXGC0008842 (S)-5,7-Dihydroxy-6-prenylflavanone C20H20O4 UOWOIGNEFLTNAW-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=CC=C2)C=C1O InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10,17,21,23H,9,11H2,1-2H3 5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one 324.37 480763 69607 CHEMBL2143430 BXGC0008843 2''-Acetylorientin C23H22O12 BUWALTSLLYTARL-UHFFFAOYSA-N CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1 InChI=1S/C23H22O12/c1-8(25)33-23-20(32)19(31)16(7-24)35-22(23)18-13(29)5-12(28)17-14(30)6-15(34-21(17)18)9-2-3-10(26)11(27)4-9/h2-6,16,19-20,22-24,26-29,31-32H,7H2,1H3 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate 490.41 BXGC0008844 Orientin 2''-rhamnoside C27H30O15 TVSBSLGTNMNUBC-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c1-8-19(34)21(36)23(38)27(39-8)42-26-22(37)20(35)16(7-28)41-25(26)18-13(32)5-12(31)17-14(33)6-15(40-24(17)18)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-23,25-32,34-38H,7H2,1H3 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 594.52 73829968 BXGC0008845 Orientin 7-rhamnoside C27H30O15 WNHQLQDLHBPVNM-UHFFFAOYSA-N CC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c1-8-19(33)21(35)24(38)27(39-8)42-15-6-13(32)17-12(31)5-14(9-2-3-10(29)11(30)4-9)40-25(17)18(15)26-23(37)22(36)20(34)16(7-28)41-26/h2-6,8,16,19-24,26-30,32-38H,7H2,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 594.52 74977589 BXGC0008846 Diosmetin 8-C-(2''-rhamnosylglucoside) C28H32O15 TZPXUQWBAIYNEA-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C(O)C=C2O InChI=1S/C28H32O15/c1-9-20(34)22(36)24(38)28(40-9)43-27-23(37)21(35)17(8-29)42-26(27)19-13(32)6-12(31)18-14(33)7-16(41-25(18)19)10-3-4-15(39-2)11(30)5-10/h3-7,9,17,20-24,26-32,34-38H,8H2,1-2H3 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one 608.54 74977719 BXGC0008847 7-Methoxy orientin C22H22O11 BRYZTZMVXZZLPD-UHFFFAOYSA-N COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1 InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 462.4 73829966 BXGC0008848 Diosmetin 7-glucoside C22H22O11 WKUHPOMCLBLCOV-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 462.4 5378562 BXGC0008849 Diosmetin 7-glucuronide C22H20O12 XCKMDTYMOHXUHG-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1 InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30) 3,4,5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 476.39 74977725 BXGC0008850 Chrysoeriol 7-glucoside C22H22O11 GAMYVSCDDLXAQW-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 462.4 13871877 BXGC0008851 Chrysoeriol 7-rutinoside C28H32O15 FVWCQCCVDNGNPX-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-8,10,19,21-30,32-37H,9H2,1-2H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 608.54 14374725 BXGC0008852 Chrysoeriol 7-[apiofuranosyl-(1->2)-glucoside] C27H30O15 GYQQQCVFOLKXGH-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2O1 InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 594.52 74029660 BXGC0008853 Chrysoeriol 7-(6''-malonylglucoside) C25H24O14 PLQBKZOSLQNLOX-GOZZSVHWSA-N COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)/t18-,22-,23+,24-,25-/m1/s1 3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid 548.45 131752190 BXGC0008854 3,4',5,6,8-Pentamethoxyflavone C20H20O7 JPQBOQRCDMMBBM-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=CC(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)17-20(26-5)16(21)15-18(25-4)13(23-2)10-14(24-3)19(15)27-17/h6-10H,1-5H3 3,5,6,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 372.37 85890320 BXGC0008855 Spinatoside C23H22O14 YIDAQAJEKNRLJS-QJAHINBCSA-N COC1=C(O)C2=C(OC(C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=C3)=C(OC)C2=O)C=C1O InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1 (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 522.41 21722022 BXGC0008856 7,8,4'-Trimethylisoscutellarein C18H16O6 RRZRJBICWWNHRB-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)14-8-12(19)16-13(20)9-15(22-2)17(23-3)18(16)24-14/h4-9,20H,1-3H3 5-hydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 328.32 14353376 BXGC0008857 6-Methoxyluteolin 7-glucuronide C22H20O13 UWBKEKWTUMGDCN-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C=C1OC1OC(C(O)C(O)C1O)C(O)=O InChI=1S/C22H20O13/c1-32-19-13(34-22-18(29)16(27)17(28)20(35-22)21(30)31)6-12-14(15(19)26)10(25)5-11(33-12)7-2-3-8(23)9(24)4-7/h2-6,16-18,20,22-24,26-29H,1H3,(H,30,31) 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 492.39 17981433 BXGC0008858 Tricin 7-diglucuronoside C29H30O19 RDNMWJOGZVGRGW-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3O)C(O)=O)C(O)=O)C=C2O1 InChI=1S/C29H30O19/c1-42-14-3-8(4-15(43-2)17(14)32)12-7-11(31)16-10(30)5-9(6-13(16)45-12)44-29-25(21(36)20(35)24(47-29)27(40)41)48-28-22(37)18(33)19(34)23(46-28)26(38)39/h3-7,18-25,28-30,32-37H,1-2H3,(H,38,39)(H,40,41) 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 682.54 131752191 BXGC0008859 Spinosin C C37H38O17 GIFDFLYIKYFTAD-NYYWCZLTSA-N COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C37H38O17/c1-49-22-13-23-27(20(41)12-21(51-23)17-5-9-19(40)10-6-17)31(45)28(22)35-36(33(47)29(43)24(14-38)52-35)54-37-34(48)32(46)30(44)25(53-37)15-50-26(42)11-4-16-2-7-18(39)8-3-16/h2-13,24-25,29-30,32-40,43-48H,14-15H2,1H3/b11-4+ [6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 754.69 131752192 BXGC0008860 Spinosin B C38H40O18 WZAXZHIVHPRTIU-ONNFQVAWSA-N COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+ [6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.71 131752193 BXGC0008861 Scutellarein 6-xyloside C20H18O10 SMAOYVRZZNEFSX-UHFFFAOYSA-N OC1COC(OC2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-5-10(22)15-14(29-13)6-11(23)19(17(15)26)30-20-18(27)16(25)12(24)7-28-20/h1-6,12,16,18,20-21,23-27H,7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 418.35 74977835 BXGC0008862 Rhamnazin 3-rutinoside C29H34O16 JUIYKRQGQJORHH-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC=C(O)C(OC)=C1 InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-13(30)15(6-11)40-3/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 638.57 15631731 BXGC0008863 Spinacetin 3-glucoside C23H24O13 MPUCOEGUJZQKTC-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C23H24O13/c1-32-11-5-8(3-4-9(11)25)20-22(36-23-19(31)18(30)15(27)13(7-24)35-23)17(29)14-12(34-20)6-10(26)21(33-2)16(14)28/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 508.43 14539905 BXGC0008864 Spinacetin 3-gentiobioside C29H34O18 ZZNVCZGRNCQHCQ-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 670.57 73822534 BXGC0008865 Spinacetin 3-rutinoside C29H34O17 GYMVARJSAYZGSZ-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C29H34O17/c1-9-17(32)21(36)23(38)28(43-9)42-8-15-18(33)22(37)24(39)29(45-15)46-27-20(35)16-14(7-12(31)26(41-3)19(16)34)44-25(27)10-4-5-11(30)13(6-10)40-2/h4-7,9,15,17-18,21-24,28-34,36-39H,8H2,1-3H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 654.57 131752195 BXGC0008866 2''-p-Coumaroylvitexin C30H26O12 FJGOEBQRHWKKJH-XCVCLJGOSA-N OCC1OC(C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+ 2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 578.52 131752196 BXGC0008867 Vitexin 7-glucoside 2''-p-coumarate C36H36O17 PXNSTKATGVBLJY-XCVCLJGOSA-N OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C36H36O17/c37-13-23-29(45)31(47)35(53-25(43)10-3-15-1-6-17(39)7-2-15)34(50-23)27-22(51-36-32(48)30(46)28(44)24(14-38)52-36)12-20(42)26-19(41)11-21(49-33(26)27)16-4-8-18(40)9-5-16/h1-12,23-24,28-32,34-40,42,44-48H,13-14H2/b10-3+ 4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 740.66 131752197 BXGC0008868 Leptosin C22H22O11 NXOKVARAWXQHGX-AUWJEWJLSA-N COC1=C2O\C(=C/C3=CC=C(O)C(O)=C3)C(=O)C2=CC=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7- (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-one 462.4 12305001 BXGC0008869 4beta-(2-Aminoethylthio)catechin C17H19NO6S RTWGDOBXVVOEQF-UHFFFAOYSA-N NCCSC1C(O)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1 InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2 4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 365.4 17860344 BXGC0008870 Carthamidin 5-glucoside C21H22O11 UBFTZAGDGOMJQE-UHFFFAOYSA-N OCC1OC(OC2=C(O)C(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2 6,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 450.39 12305656 BXGC0008871 5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-4-chromanone C17H16O6 WIBOONWRYQFYQJ-UHFFFAOYSA-N COC1=C(O)C=C(CC2COC3=CC(O)=CC(O)=C3C2=O)C=C1 InChI=1S/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3 5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one 316.31 404571 CHEMBL1979084 BXGC0008872 4beta-(2-Aminoethylthio)epicatechin 3-gallate C24H23NO10S BUOJWHRWJNBBQB-UHFFFAOYSA-N NCCSC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1 InChI=1S/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2 4-[(2-aminoethyl)sulfanyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 517.51 85315715 BXGC0008873 Xanthohumol C21H22O5 ORXQGKIUCDPEAJ-YRNVUSSQSA-N COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ (2E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 354.4 639665 50384998 CHEMBL253896 BXGC0008874 Eriodictyol 7-rhamnoside C21H22O10 JMVXRLMOIOTWSB-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H22O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-6,8,15,18-24,26-28H,7H2,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one 434.39 12308984 BXGC0008875 Eriodictyol 7-rutinoside C27H32O15 OMQADRGFMLGFJF-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(O4)C4=CC=C(O)C(O)=C4)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3 (3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4-tetrahydronaphthalen-1-one 596.53 3564542 BXGC0008876 Eriodictyol 7-neohesperidoside C27H32O15 OBKKEZLIABHSGY-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C(O)C(O)C1O InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one 596.53 4278576 BXGC0008877 Homoeriodictyol C16H14O6 FTODBIPDTXRIGS-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 302.28 3512637 CHEMBL398282 BXGC0008878 Persicogenin C17H16O6 LWBHKKLWSUFUNZ-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(OC)C=C1 InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 316.31 320054 BXGC0008879 Persicogenin 5-glucoside C23H26O11 NKYUUWHIEOUGKB-UHFFFAOYSA-N COC1=CC2=C(C(=O)CC(O2)C2=CC(O)=C(OC)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C23H26O11/c1-30-11-6-16-19(13(26)8-15(32-16)10-3-4-14(31-2)12(25)5-10)17(7-11)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-7,15,18,20-25,27-29H,8-9H2,1-2H3 2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 478.45 42608082 BXGC0008880 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside C21H24O9 NLGUKXQDDTZCDG-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2 1-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one 420.41 5080434 BXGC0008881 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside C21H24O9 PDEJQNUGODFPTR-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-8-14(24)17(15(25)9-12)13(23)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-22,24-28H,6-7,10H2 1-(2,6-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-phenylpropan-1-one 420.41 131752198 BXGC0008882 Isosakuranetin 7-xyloside C21H22O9 CNNUKFIXGVQJSF-UHFFFAOYSA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1 InChI=1S/C21H22O9/c1-27-11-4-2-10(3-5-11)16-8-14(23)18-13(22)6-12(7-17(18)30-16)29-21-20(26)19(25)15(24)9-28-21/h2-7,15-16,19-22,24-26H,8-9H2,1H3 5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one 418.39 74819383 BXGC0008883 Poncirin C28H34O14 NLAWPKPYBMEWIR-UHFFFAOYSA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 594.56 4463283 BXGC0008884 Albanin A C20H18O6 KEIIIPKLVSSAEI-UHFFFAOYSA-N CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H18O6/c1-10(2)3-5-14-19(25)18-16(24)8-12(22)9-17(18)26-20(14)13-6-4-11(21)7-15(13)23/h3-4,6-9,21-24H,5H2,1-2H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 354.35 5481961 CHEMBL2164988 BXGC0008885 Dihydrowogonin C16H14O5 FKAOWOSRYSMEBS-UHFFFAOYSA-N COC1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=CC=C1 InChI=1S/C16H14O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-7,13,17,19H,8H2,1H3 5,7-dihydroxy-8-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one 286.28 11491431 BXGC0008886 Dihydrowogonin 7-glucoside C22H24O10 BZGHUZGALXIEBL-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1OC(CC2=O)C1=CC=CC=C1 InChI=1S/C22H24O10/c1-29-20-14(31-22-19(28)18(27)17(26)15(9-23)32-22)8-12(25)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-6,8,13,15,17-19,22-23,25-28H,7,9H2,1H3 5-hydroxy-8-methoxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 448.42 23757169 BXGC0008887 Neoliquiritin C21H22O9 HJBUYKZTEBZNSH-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2 2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 418.39 13473703 BXGC0008888 Liquiritin 2''-apioside C26H30O13 FTVKHUHJWDMWIR-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2 2-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one 550.51 45360052 BXGC0008889 (5R*,6S*)-Tetrahydro-5,6-dimethyl-2H-pyran-2-one C7H12O2 HAXARIVGMMVELD-UHFFFAOYSA-N CC1CCC(=O)OC1C InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3 5,6-dimethyloxan-2-one 128.17 544628 BXGC0008890 xI-Dihydro-2-methyl-3(2H)-furanone C5H8O2 FCWYQRVIQDNGBI-UHFFFAOYSA-N CC1OCCC1=O InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 2-methyloxolan-3-one 100.12 18522 CHEMBL3188615 BXGC0008891 3'-Deoxyoleacein C17H20O5 VPOVFCBNUOUZGG-JLZUIIAYSA-N C\C=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1 InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2+ 2-(4-hydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate 304.34 89960518 BXGC0008892 3-Methylbutyl nonanoate C14H28O2 SHGMLOSSRPFLKG-UHFFFAOYSA-N CCCCCCCCC(=O)OCCC(C)C InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3 3-methylbutyl nonanoate 228.37 522676 BXGC0008893 Subulin C28H32O16 VNQWBHCOIDFEBH-FZSIALSZSA-N COC1=C2C(=O)\C(OC2=CC(OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)=C1)=C/C1=CC(O)=C(O)C(O)=C1 InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)44-26-17(8-29)43-28(25(38)23(26)36)41-11-6-14(39-2)18-15(7-11)42-16(21(18)34)5-10-3-12(30)20(33)13(31)4-10/h3-7,9,17,19,22-33,35-38H,8H2,1-2H3/b16-5+ (2E)-6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-methoxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one 624.54 73950877 BXGC0008894 Dihydroisorhamnetin C16H14O7 JWYULKXTGMJKKM-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 318.28 56658060 CHEMBL1822704 BXGC0008895 3,3',5,7-Tetrahydroxy-4'-methoxyflavanone C16H14O7 KQNGHARGJDXHKF-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 318.28 482576 CHEMBL451709 BXGC0008896 3,4',5-Trihydroxy-3',7-dimethoxyflavanone C17H16O7 DQZRHRLTSJNVBC-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(O)C(OC2=C1)C1=CC(OC)=C(O)C=C1 InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,16-19,21H,1-2H3 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 332.3 14353345 BXGC0008897 3,3',5-Trihydroxy-4',7-dimethoxyflavanone C17H16O7 SVPNMFZMHPLGRR-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1 InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 332.3 11256019 BXGC0008898 Trilobatin C21H24O10 GSTCPEBQYSOEHV-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2 1-(2,6-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one 436.41 13188898 BXGC0008899 Pinobanksin 5-[galactosyl-(1->4)-glucoside] C27H32O15 BEMHMJYMGFZFFQ-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3=CC(O)=CC4=C3C(=O)C(O)C(O4)C3=CC=CC=C3)OC2CO)C(O)C(O)C1O InChI=1S/C27H32O15/c28-8-14-17(31)19(33)22(36)27(40-14)42-25-15(9-29)41-26(23(37)21(25)35)39-13-7-11(30)6-12-16(13)18(32)20(34)24(38-12)10-4-2-1-3-5-10/h1-7,14-15,17,19-31,33-37H,8-9H2 5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one 596.53 131752199 BXGC0008900 Folerogenin C16H14O6 LZLGHWHSUZVUFZ-HZPDHXFCSA-N COC1=CC(O)=C2C(=O)[C@@H](O)[C@H](OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3/t15-,16-/m1/s1 (2R,3S)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 302.28 14794883 BXGC0008901 Aromadendrin 3-rhamnoside C21H22O10 VQUPQWGKORWZII-UHFFFAOYSA-N CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one 434.39 12309470 BXGC0008902 Aromadendrin 4'-methyl ether C16H14O6 CKDYDMSDCNQHEB-UHFFFAOYSA-N COC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3 3,5,7-trihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 302.28 586387 CHEMBL480655 BXGC0008903 Oxidihydroartocarpesin C20H20O7 HRSXJJYSAIZMGH-UHFFFAOYSA-N CC(C)(O)CCC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O InChI=1S/C20H20O7/c1-20(2,26)6-5-12-14(23)8-17-18(19(12)25)15(24)9-16(27-17)11-4-3-10(21)7-13(11)22/h3-4,7-9,21-23,25-26H,5-6H2,1-2H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-4H-chromen-4-one 372.37 131752200 BXGC0008904 Chalconosakuranetin C22H24O10 MNYVBVCMMNPLJI-QPJJXVBHSA-N COC1=CC(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+ (2E)-1-(2-hydroxy-4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 448.42 14524443 BXGC0008905 Chlorophyll C55H73MgN4O5 SYHZSPMCAROBPW-WJQLOWBJSA-M [Mg++].[H]\C(COC(=O)CC[C@]1([H])\C2=C3/C4=N/C(=C\C5=C(CC)C(C)=C([N-]5)\C=C5/N\C(=C/C(=N2)[C@@]1([H])C)C(C)=C5C=C)/C(C)=C4C(=O)[C@]3([H])C(=O)OC)=C(\C)CCCC([H])(C)CCCC([H])(C)CCCC(C)C InChI=1S/C55H74N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-2 magnesium(2+) ion (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1?,?.11?,13.11?,1?.02,?]hexacosa-1,5(26),6,8,10, 894.52 BXGC0008906 Galanolactone C20H30O3 MBPTXJNHCBXMBP-RZNTYIFUSA-N CC1(C)CCCC2(C)C(C\C=C3\CCOC3=O)C3(CO3)CCC12 InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5- (3Z)-3-(2-{5,5,8a-trimethyl-octahydro-1H-spiro[naphthalene-2,2'-oxirane]-1-yl}ethylidene)oxolan-2-one 318.45 57457805 BXGC0008907 (3beta,5alpha,24R)-Stigmast-8(14)-en-3-ol C29H50O YQQOGXLLGWWKQH-UHFFFAOYSA-N CCC(CCC(C)C1CCC2=C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25,27,30H,7-18H2,1-6H3 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-10-en-5-ol 414.71 634400 BXGC0008908 3-Hydroxy-beta-ionol 3-[glucosyl-(1->6)-glucoside] C25H42O12 JZJSTNWTRLNQSL-AATRIKPKSA-N CC(O)\C=C\C1=C(C)CC(CC1(C)C)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C25H42O12/c1-11-7-13(8-25(3,4)14(11)6-5-12(2)27)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h5-6,12-13,15-24,26-33H,7-10H2,1-4H3/b6-5+ 2-({4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 534.59 131752203 BXGC0008909 Blennin B C15H20O4 SEYJJRRZTHFAPX-UHFFFAOYSA-N CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O InChI=1S/C15H20O4/c1-7-4-8-11(14(18)19-13(8)17)12(16)10-6-15(2,3)5-9(7)10/h10,12,14,16,18H,4-6H2,1-3H3 3,4-dihydroxy-6,6,8-trimethyl-1H,3H,4H,4aH,5H,6H,7H,9H-azuleno[5,6-c]furan-1-one 264.32 540389 BXGC0008910 Lactaronecatorin A C15H22O3 ASKJTZIKSPCIKT-UHFFFAOYSA-N CC(CC1=C(CO)COC1=O)C1=CCC(C)(C)C1 InChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,10,16H,5-9H2,1-3H3 3-[2-(4,4-dimethylcyclopent-1-en-1-yl)propyl]-4-(hydroxymethyl)-2,5-dihydrofuran-2-one 250.33 10015003 BXGC0008911 Rustoside C26H28O15 RXAXTTGJEMODPY-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O InChI=1S/C26H28O15/c27-7-15-18(33)20(35)24(41-25-21(36)17(32)13(31)8-37-25)26(39-15)40-23-19(34)16-12(30)5-11(29)6-14(16)38-22(23)9-1-3-10(28)4-2-9/h1-6,13,15,17-18,20-21,24-33,35-36H,7-8H2 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 580.49 74977996 BXGC0008912 Panasenoside C27H30O16 LKZDFKLGDGSGEO-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 610.52 13647412 CHEMBL1375795 BXGC0008913 Hesperetin 5-glucoside C22H24O11 QSLBWGKNSBMTJL-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(CO)C(O)C(O)C1O InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3 7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 464.42 18625123 BXGC0008914 Quercetin 3-lathyroside C26H28O16 NKFZLEYLWAFYEH-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 596.49 14825575 BXGC0008915 Quercetin 3-glucosyl-(1->2)-galactoside C27H30O17 RDUAJIJVNHKTQC-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 626.52 14185727 BXGC0008916 6''-Caffeoylhyperin C30H26O15 IHBVMUCQCZEAPW-QHHAFSJGSA-N OC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+ (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 626.52 131752204 BXGC0008917 Margaritene C28H32O14 AOXGLIJSZLOQNZ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)=C(O)C=C2O InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one 592.55 45360149 BXGC0008918 Patuletin 3-gentiobioside C28H32O18 WRDDFOFFQDOVRV-UHFFFAOYSA-N COC1=C(O)C2=C(OC(C3=CC(O)=C(O)C=C3)=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C2=O)C=C1O InChI=1S/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 656.54 73822533 BXGC0008919 Patuletin 3-(2''-apiosylgentiobioside) C33H40O22 IQBTXBIIGNASBG-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one 788.66 44259786 BXGC0008920 2,4-Dihydroxy-6,7-dimethoxy-2H-1,4-benzoxazin-3(4H)-one C10H11NO6 VVCAIBZWJDJGJQ-UHFFFAOYSA-N COC1=C(OC)C=C2N(O)C(=O)C(O)OC2=C1 InChI=1S/C10H11NO6/c1-15-7-3-5-6(4-8(7)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3 2,4-dihydroxy-6,7-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 241.2 14893473 BXGC0008921 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one C10H11NO6 VBXNJRCPOOQJML-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(O)O2 InChI=1S/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3 2,4-dihydroxy-7,8-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 241.2 11139254 BXGC0008922 2,4-Dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside C16H21NO11 CFUFRWCJGZYVHK-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)N(O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)O2 InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3 4-hydroxy-7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one 403.34 77195081 BXGC0008923 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate C19H25NO12 UQUJYJFBLXCVJV-UHFFFAOYSA-N OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2 6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one 459.4 22297200 BXGC0008924 4-Hydroxy-3-(2-hydroxyethyl)acetophenone 4-glucoside C16H22O8 NHMZPJFIGAJCPH-UHFFFAOYSA-N CC(=O)C1=CC(CCO)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C16H22O8/c1-8(19)9-2-3-11(10(6-9)4-5-17)23-16-15(22)14(21)13(20)12(7-18)24-16/h2-3,6,12-18,20-22H,4-5,7H2,1H3 1-[3-(2-hydroxyethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethan-1-one 342.34 73811122 BXGC0008925 S,S'-Ethylidene dithioacetate C6H10O2S2 LYDNSJZGZJIMLH-UHFFFAOYSA-N CC(SC(C)=O)SC(C)=O InChI=1S/C6H10O2S2/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3 1-{[1-(acetylsulfanyl)ethyl]sulfanyl}ethan-1-one 178.27 12453928 BXGC0008926 (??)-Rollipyrrole C16H20N2O3 RDWKBPHIFOCLKH-JYRVWZFOSA-N CCC1=C(C)\C(NC1=O)=C\C1(NC(=O)C(C)=C1C=C)OC InChI=1S/C16H20N2O3/c1-6-11-9(3)13(17-15(11)20)8-16(21-5)12(7-2)10(4)14(19)18-16/h7-8H,2,6H2,1,3-5H3,(H,17,20)(H,18,19)/b13-8- 4-ethenyl-5-{[(2Z)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-5-methoxy-3-methyl-2,5-dihydro-1H-pyrrol-2-one 288.34 101133764 BXGC0008927 Sandoricin C31H40O11 FPZCLGWPFTXULY-UHFFFAOYSA-N COC(=O)CC1C(C)(C)C(CC2OC34C(O)C(=O)OC(C5=COC=C5)C3(C)C(CC(C4=C)C12C)OC(C)=O)OC(C)=O InChI=1S/C31H40O11/c1-15-19-11-23(40-17(3)33)30(7)26(18-9-10-38-14-18)41-27(36)25(35)31(15,30)42-22-13-21(39-16(2)32)28(4,5)20(29(19,22)6)12-24(34)37-8/h9-10,14,19-23,25-26,35H,1,11-13H2,2-8H3 methyl 2-[5,11-bis(acetyloxy)-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,?]heptadecan-7-yl]acetate 588.64 3825286 BXGC0008928 Cadabicilone C15H22O3 BXRGGUXPWTWACZ-UHFFFAOYSA-N CC1C2CCC3(C)CCC(=O)C(C)C3C2OC1=O InChI=1S/C15H22O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8-10,12-13H,4-7H2,1-3H3 3,5a,9-trimethyl-dodecahydronaphtho[1,2-b]furan-2,8-dione 250.33 325292 CHEMBL1556978 BXGC0008929 Riesling acetal C13H22O3 SJZGKFZUNCXEEW-UHFFFAOYSA-N CC1=CC(O)CC(C)(C)C11CCC(C)(O)O1 InChI=1S/C13H22O3/c1-9-7-10(14)8-11(2,3)13(9)6-5-12(4,15)16-13/h7,10,14-15H,5-6,8H2,1-4H3 2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-ene-2,8-diol 226.31 57473083 BXGC0008930 Turmeronol B C15H20O2 WYIJOOQDLOBLCP-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1=C(O)C=C(C)C=C1 InChI=1S/C15H20O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-8,12,17H,9H2,1-4H3 6-(2-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one 232.32 10955433 BXGC0008931 Mutatoxanthin C40H56O3 IFYMEZNJCAQUME-MTCCZOJNSA-N C\C(\C=C\C=C(/C)\C=C/C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21-,28-15+,29-16+,30-18+,31-20+ 2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 584.87 131752205 BXGC0008932 Artenolide C30H40O8 INWDFSUZZFAFBJ-HXCFRXSLSA-N C[C@H]1[C@@H]2CC[C@](C)(O)C3=C([C@H]2OC1=O)C1(C)CC3C2(C1)[C@@H]1CCC(C)(O)C3=CC(O)C(C)(O)C3[C@H]1OC2=O InChI=1S/C30H40O8/c1-13-14-6-8-28(4,35)19-17-11-26(2,21(19)22(14)37-24(13)32)12-30(17)15-7-9-27(3,34)16-10-18(31)29(5,36)20(16)23(15)38-25(30)33/h10,13-15,17-18,20,22-23,31,34-36H,6-9,11-12H2,1-5H3/t13-,14-,15+,17?,18?,20?,22-,23-,26?,27?,28-,29?,30?/m0/s (3'S,3aS,6'S,7'S,9bS,10'S)-6,8,9,10'-tetrahydroxy-1',6,6',9,10'-pentamethyl-3a,4,5,6,8,9,9a,9b-octahydro-2H-4'-oxaspiro[azuleno[4,5-b]furan-3,13'-tetracyclo[10.2.1.02,11.03,?]pentadecan]-2'(11')-ene-2,5'-dione 528.63 131752206 BXGC0008933 Isoorientin 7-rutinoside C33H40O20 LHMSJZLSCNPWNJ-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(C4OC(CO)C(O)C(O)C4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-9-21(38)25(42)29(46)32(49-9)48-8-18-23(40)27(44)30(47)33(53-18)52-16-6-15-19(13(37)5-14(50-15)10-2-3-11(35)12(36)4-10)24(41)20(16)31-28(45)26(43)22(39)17(7-34)51-31/h2-6,9,17-18,21-23,25-36,38-47H,7-8H2,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 756.66 74977595 BXGC0008934 Diosmetin 6-C-glucoside C22H22O11 ADVFPEKLSDNTRV-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(C1OC(CO)C(O)C(O)C1O)=C2O InChI=1S/C22H22O11/c1-31-12-3-2-8(4-9(12)24)13-5-10(25)16-14(32-13)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 462.4 14861262 BXGC0008935 Isovitexin 7-glucoside C27H30O15 HGUVPEBGCAVWID-UHFFFAOYSA-N OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2 5-hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 594.52 4636593 BXGC0008936 Isovitexin 2''-arabinoside C26H28O14 ACRIYYKEWCXQOS-UHFFFAOYSA-N OCC1OC(C(OC2OCC(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 564.49 14427342 BXGC0008937 Demethylnobiletin C20H20O8 DOFJNFPSMUCECH-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one 388.37 358832 CHEMBL75978 BXGC0008938 Kaempferol 7-arabinoside C20H18O10 CCBSGQDAQUZKPI-UHFFFAOYSA-N OC1COC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)19-17(26)16(25)14-11(22)5-10(6-13(14)30-19)29-20-18(27)15(24)12(23)7-28-20/h1-6,12,15,18,20-24,26-27H,7H2 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 418.35 BXGC0008939 Kaempferol 4'-glucoside C21H20O11 AUCGRWHWAGXNQS-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2 3,5,7-trihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 448.38 15926902 BXGC0008940 Kaempferol 5-glucoside C21H20O11 ZSDLSQASILNAAH-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 448.38 74978064 BXGC0008941 Kaempferol 3-gentiobioside C27H30O16 BITPRCODIALMOV-DEFKTLOSSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-8-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-12(31)5-11(30)6-13(16)40-24(25)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 610.52 9960512 BXGC0008942 Kaempferol 3-neohesperidoside C27H30O15 OHOBPOYHROOXEI-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 594.52 13915496 BXGC0008943 Kaempferol 3-robinobioside C27H30O15 RTATXGUCZHCSNG-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 594.52 12313332 CHEMBL1419228 BXGC0008944 Kaempferol 3-(2G-glucosylgentiobioside) C33H40O21 TUHDCQMVEFSHOS-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-9-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(8-35)51-32)33(52-17)53-29-22(42)18-13(38)5-12(37)6-14(18)49-28(29)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 772.66 BXGC0008945 Kaempferol 3-(2G-rhamnosylrutinoside) C33H40O19 WRXVPTMENPZUIZ-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3 3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 740.66 5459192 CHEMBL2005346 BXGC0008946 Kaempferol 3-(2G-rhamnosylgentiobioside) C33H40O20 PSVKHLFIIZQISP-CFRIXVKNSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C33H40O20/c1-10-19(38)23(42)27(46)32(48-10)53-30-25(44)21(40)17(9-47-31-26(45)24(43)20(39)16(8-34)50-31)51-33(30)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,2 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 756.66 BXGC0008947 Kaempferol 3-arabinofuranoside 7-rhamnofuranoside C26H28O14 POYDZVHXYJSOOS-UHFFFAOYSA-N CC(O)C1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C26H28O14/c1-9(28)22-19(33)21(35)25(39-22)36-12-6-13(30)16-14(7-12)37-23(10-2-4-11(29)5-3-10)24(18(16)32)40-26-20(34)17(31)15(8-27)38-26/h2-7,9,15,17,19-22,25-31,33-35H,8H2,1H3 7-{[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 564.49 73715821 BXGC0008948 Kaempferol 3-rutinoside 4-glucoside C33H40O20 FYJOVKRHRUYSLY-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-12(35)7-15(18)50-29(30)11-2-4-13(5-3-11)49-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3 5,7-dihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 756.66 BXGC0008949 Kaempferol 3-[galactosyl-(1->6)-glucoside] 7-[rhamnosyl-(1->3)-rhamnoside] C39H50O24 OVHQWOXKMOVDJP-UHFFFAOYSA-N CC1OC(OC2C(O)C(C)OC(OC3=CC(O)=C4C(=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(OC4=C3)C3=CC=C(O)C=C3)C2O)C(O)C(O)C1O InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)37(56-11)62-34-22(44)12(2)57-39(32(34)54)58-15-7-16(42)20-17(8-15)59-33(13-3-5-14(41)6-4-13)35(25(20)47)63-38-31(53)28(50)24(46)19(61-38)10-55-36-29(51)27(49)23(45)18(9-40)60-36/h3-8,11-12,18-19,21-24,26-32,34,36 7-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 902.8 5488723 BXGC0008950 Kaempferol 3-(2G-p-coumaroylrutinoside) C36H36O17 GOLQQIJBGPATQF-NYYWCZLTSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C36H36O17/c1-15-26(42)29(45)31(47)35(49-15)48-14-23-27(43)30(46)34(52-24(41)11-4-16-2-7-18(37)8-3-16)36(51-23)53-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+ 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 740.66 131752207 BXGC0008951 Limocitrin 3-rhamnoside C23H24O12 CCEZJODARJJBDK-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O InChI=1S/C23H24O12/c1-8-15(27)17(29)18(30)23(33-8)35-22-16(28)14-11(25)7-12(26)20(32-3)21(14)34-19(22)9-4-5-10(24)13(6-9)31-2/h4-8,15,17-18,23-27,29-30H,1-3H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 492.43 14375134 BXGC0008952 Limocitrin 3-rutinoside C29H34O17 SCMBTGLLYCNHPV-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O InChI=1S/C29H34O17/c1-9-17(33)20(36)22(38)28(43-9)42-8-15-18(34)21(37)23(39)29(44-15)46-27-19(35)16-12(31)7-13(32)25(41-3)26(16)45-24(27)10-4-5-11(30)14(6-10)40-2/h4-7,9,15,17-18,20-23,28-34,36-39H,8H2,1-3H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 654.57 74978547 BXGC0008953 Galangin 7-rhamnoside C21H20O9 HEAQNIWCWRHODF-RGEDYCASSA-N [H]C1(C)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=CC=C2)[C@@]([H])(O)C([H])(O)[C@@]1([H])O InChI=1S/C21H20O9/c1-9-15(24)17(26)18(27)21(28-9)30-20-16(25)14-12(23)7-11(22)8-13(14)29-19(20)10-5-3-2-4-6-10/h2-9,15,17-18,21-24,26-27H,1H3/t9?,15-,17?,18-,21-/m0/s1 5,7-dihydroxy-2-phenyl-3-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 416.38 44258723 BXGC0008954 Galangin 3-[galactosyl-(1->4)-rhamnoside] C27H30O14 OUUQNKHDCPSYJE-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=CC=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C27H30O14/c1-10-23(40-27-21(35)19(33)17(31)15(9-28)39-27)20(34)22(36)26(37-10)41-25-18(32)16-13(30)7-12(29)8-14(16)38-24(25)11-5-3-2-4-6-11/h2-8,10,15,17,19-23,26-31,33-36H,9H2,1H3 3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5,7-dihydroxy-2-phenyl-4H-chromen-4-one 578.52 74977992 BXGC0008955 Prunin C21H22O10 DLIKSSGEMUFQOK-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2 5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 434.39 282013 BXGC0008956 Naringenin 5-rhamnoside C21H22O9 OVWZFLKQVPSRDZ-DUJSBPBCSA-N C[C@@H]1O[C@@H](OC2=CC(O)=CC3=C2C(=O)C[C@H](O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)30-16-7-12(23)6-15-17(16)13(24)8-14(29-15)10-2-4-11(22)5-3-10/h2-7,9,14,18-23,25-27H,8H2,1H3/t9-,14-,18-,19+,20+,21-/m0/s1 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 418.39 131752208 BXGC0008957 Prunin 6''-p-coumarate C30H28O12 PLORCKNHUZJPKH-XCVCLJGOSA-N OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C1O InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+ (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 580.54 6290103 BXGC0008958 Naringenin fructoside C15H12O5 FTVWIRXFELQLPI-UHFFFAOYSA-N OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 272.26 932 19461 CHEMBL32571 BXGC0008959 Narirutin 4'-glucoside C33H42O19 KQUWJUNIYQVHCG-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(O4)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3 5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one 742.68 14375140 BXGC0008960 4'-Prenylnaringenin C20H20O5 GYSDUVRPSWKYDJ-UHFFFAOYSA-N CC(C)=CCOC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3 5,7-dihydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3,4-dihydro-2H-1-benzopyran-4-one 340.37 12305191 BXGC0008961 Gancaonin V C19H20O4 UEXOPXIMQJMWKA-UHFFFAOYSA-N CC(C)=CCC1=C2CCC3=CC(O)=C(O)C=C3C2=C(O)C=C1O InChI=1S/C19H20O4/c1-10(2)3-5-12-13-6-4-11-7-16(21)17(22)8-14(11)19(13)18(23)9-15(12)20/h3,7-9,20-23H,4-6H2,1-2H3 8-(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol 312.36 480817 BXGC0008962 Gancaonin U C24H28O4 YJJXCOSDPIJFJR-UHFFFAOYSA-N CC(C)=CCC1=C(O)C(CC=C(C)C)=C2CCC3=CC(O)=C(O)C=C3C2=C1O InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3 6,8-bis(3-methylbut-2-en-1-yl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol 380.48 480818 76198 CHEMBL1535695 BXGC0008963 Gancaonin R C24H30O4 QFAPONVNJTUMHF-UHFFFAOYSA-N CC(C)=CCC1=C(CCC2=CC(O)=C(O)C=C2)C(CC=C(C)C)=C(O)C=C1O InChI=1S/C24H30O4/c1-15(2)5-9-19-18(11-7-17-8-12-21(25)24(28)13-17)20(10-6-16(3)4)23(27)14-22(19)26/h5-6,8,12-14,25-28H,7,9-11H2,1-4H3 5-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol 382.49 480815 BXGC0008964 19-Hydroxydeacetylnomilinic acid 17-beta-D-glucopyranoside C32H46O16 MCCMYXSRCBDORE-UHFFFAOYSA-N CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C1(CO)C(O)CC(O)=O InChI=1S/C32H46O16/c1-28(2,44)17-9-18(35)30(4)16(31(17,13-34)19(36)10-20(37)38)5-7-29(3,32(30)25(48-32)26(42)43)24(14-6-8-45-12-14)47-27-23(41)22(40)21(39)15(11-33)46-27/h6,8,12,15-17,19,21-25,27,33-34,36,39-41,44H,5,7,9-11,13H2,1-4H3,(H,37,38)(H,42,43) 5-(2-carboxy-1-hydroxyethyl)-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-2,8a-dimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid 686.7 131752209 BXGC0008965 Ichangic acid 17-beta-D-glucopyranoside C32H44O15 ZOJPKDNYMBAQJP-UHFFFAOYSA-N CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C11COC(=O)CC1O InChI=1S/C32H44O15/c1-28(2,42)17-9-18(34)30(4)16(31(17)13-44-20(36)10-19(31)35)5-7-29(3,32(30)25(47-32)26(40)41)24(14-6-8-43-12-14)46-27-23(39)22(38)21(37)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,37-39,42H,5,7,9-11,13H2,1-4H3,(H,40,41) 6'-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-4-hydroxy-2'-(2-hydroxypropan-2-yl)-4'a,6'-dimethyl-4',6-dioxo-octahydrodispiro[oxane-3,1'-naphthalene-5',2''-oxirane]-3''-carboxylic acid 668.68 72995477 BXGC0008966 Oryzalide A C19H28O4 JEZFFKVMFCDTRK-UHFFFAOYSA-N CC12OC1C13CC2CCC1C1(C)C(O)OC(=O)C(C)(C)C1CC3 InChI=1S/C19H28O4/c1-16(2)11-7-8-19-9-10(18(4)13(19)23-18)5-6-12(19)17(11,3)15(21)22-14(16)20/h10-13,15,21H,5-9H2,1-4H3 8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.01,1?.0?,?.01?,1?]heptadecan-6-one 320.42 14634289 BXGC0008967 Oryzalide B C19H28O4 QINXJSIKYUBGSE-UHFFFAOYSA-N CC1(C)C2CCC34CC(CCC3C2(C)C(O)OC1=O)C(=C)C4O InChI=1S/C19H28O4/c1-10-11-5-6-13-18(4)12(7-8-19(13,9-11)14(10)20)17(2,3)15(21)23-16(18)22/h11-14,16,20,22H,1,5-9H2,2-4H3 8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,1?.0?,?]hexadecan-6-one 320.42 131752210 BXGC0008968 Oryzalic acid A C20H30O5 QGTMYAPGXJWNQR-UHFFFAOYSA-N CC(C)(C1CCC23CC(CCC2C1(C)CC(O)=O)C1(C)OC31)C(O)=O InChI=1S/C20H30O5/c1-17(2,16(23)24)12-7-8-20-9-11(19(4)15(20)25-19)5-6-13(20)18(12,3)10-14(21)22/h11-13,15H,5-10H2,1-4H3,(H,21,22)(H,23,24) 2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,?.01?,12]tridecan-4-yl]-2-methylpropanoic acid 350.45 131752211 BXGC0008969 Eduleine C17H15NO2 SNNYHVVKJUPXKZ-UHFFFAOYSA-N COC1=CC2=C(C=C1)C(=O)C=C(N2C)C1=CC=CC=C1 InChI=1S/C17H15NO2/c1-18-15(12-6-4-3-5-7-12)11-17(19)14-9-8-13(20-2)10-16(14)18/h3-11H,1-2H3 7-methoxy-1-methyl-2-phenyl-1,4-dihydroquinolin-4-one 265.31 253834 32704 CHEMBL1721520 BXGC0008970 6-Hydroxyluteolin 6-xyloside C20H18O11 ROVSWYFYBQYCAJ-UHFFFAOYSA-N OC1COC(OC2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)C1O InChI=1S/C20H18O11/c21-8-2-1-7(3-9(8)22)13-4-10(23)15-14(30-13)5-11(24)19(17(15)27)31-20-18(28)16(26)12(25)6-29-20/h1-5,12,16,18,20-22,24-28H,6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 434.35 74977865 BXGC0008971 6-Hydroxyluteolin 7,3',4'-trimethyl ether C18H16O7 QIEMGQKOGFTYLN-UHFFFAOYSA-N COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(OC)C=C2)C(O)=C1O InChI=1S/C18H16O7/c1-22-11-5-4-9(6-13(11)23-2)12-7-10(19)16-14(25-12)8-15(24-3)17(20)18(16)21/h4-8,20-21H,1-3H3 2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4H-chromen-4-one 344.32 10020367 CHEMBL4127607 BXGC0008972 Cirsilineol C18H16O7 VKOSQMWSWLZQPA-UHFFFAOYSA-N COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(O)C=C2)C(O)=C1OC InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one 344.32 162464 50412272 CHEMBL487213 BXGC0008973 6-Hydroxyluteolin 6,7,3',4'-tetramethyl ether C19H18O7 QEWSAPKRFOFQIU-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one 358.34 152430 50092614 CHEMBL226508 BXGC0008974 6-Hydroxykaempferol 3,6-dimethylether C17H14O7 DDNPCXHBFYJXBJ-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=C(OC)C2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxy-4H-chromen-4-one 330.29 5352032 50292535 CHEMBL351607 BXGC0008975 8-Hydroxyluteolin 8-glucoside 3'-sulfate C21H20O15S YTDZJZMYSLBDSK-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC(OS(O)(=O)=O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O15S/c22-6-14-16(27)17(28)18(29)21(34-14)35-19-11(26)4-9(24)15-10(25)5-12(33-20(15)19)7-1-2-8(23)13(3-7)36-37(30,31)32/h1-5,14,16-18,21-24,26-29H,6H2,(H,30,31,32) [5-(5,7-dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid 544.44 74977934 BXGC0008976 5-Hydroxy-3',4',7,8-tetramethoxyflavone C19H18O7 HIUKQMVQSJHRNC-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2O InChI=1S/C19H18O7/c1-22-13-6-5-10(7-15(13)23-2)14-8-11(20)17-12(21)9-16(24-3)18(25-4)19(17)26-14/h5-9,21H,1-4H3 2-(3,4-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-chromen-4-one 358.34 9950661 BXGC0008977 Isosinensetin C20H20O7 UYCWETIUOAGWIL-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one 372.37 632135 CHEMBL451707 BXGC0008978 Isothymusin C17H14O7 IODGQWWTJYDCLN-UHFFFAOYSA-N COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1O)C1=CC=C(O)C=C1 InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3 5,8-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-chromen-4-one 330.29 630253 CHEMBL487196 BXGC0008979 5,6-Dihydroxy-4',7,8-trimethoxyflavone C18H16O7 VPLTZBCCUJNRIE-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1 InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)15(21)17(23-2)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3 5,6-dihydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 344.32 44258635 BXGC0008980 Xanthomicrol C18H16O7 SAMBWAJRKKEEOR-UHFFFAOYSA-N COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1 InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxy-4H-chromen-4-one 344.32 73207 50412279 CHEMBL476121 BXGC0008981 6''-Malonylapiin C29H30O17 JNAHTYWPEQLJRT-UHFFFAOYSA-N OCC1(O)COC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O InChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35) 3-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]-3-oxopropanoic acid 650.54 6275871 BXGC0008982 4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde C10H12O3 COUDKMJLVVETJL-UHFFFAOYSA-N CC1=C(C=O)C(C)(C)C=C(O)C1=O InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde 180.2 15715950 BXGC0008983 Eugenol O-[a-L-Arabinofuranosyl-(1->6)-b-D-glucopyranoside] C21H30O11 VLKZOKSLKIEMBT-UHFFFAOYSA-N COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C=CC(CC=C)=C1 InChI=1S/C21H30O11/c1-3-4-10-5-6-11(12(7-10)28-2)30-21-19(27)17(25)16(24)14(32-21)9-29-20-18(26)15(23)13(8-22)31-20/h3,5-7,13-27H,1,4,8-9H2,2H3 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol 458.46 131752213 BXGC0008984 10beta-12,13-Dinor-8-oxo-6-eremophilen-11-al C13H18O2 QJHOMNLQPDCBJF-UHFFFAOYSA-N CC1CCCC2CC(=O)C(C=O)=CC12C InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3 8,8a-dimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde 206.28 85239007 BXGC0008985 (10betaH,11xi)-11-Hydroxy-13-nor-6-eremophilen-8-one C14H22O2 YAQFZWZUAZKHAL-UHFFFAOYSA-N CC(O)C1=CC2(C)C(C)CCCC2CC1=O InChI=1S/C14H22O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-11,15H,4-7H2,1-3H3 3-(1-hydroxyethyl)-4a,5-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one 222.32 85186102 BXGC0008986 13-Nor-6-eremophilene-8,11-dione C14H20O2 XNORMQKITMTNGH-UHFFFAOYSA-N CC1CCCC2CC(=O)C(=CC12C)C(C)=O InChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3 3-acetyl-4a,5-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one 220.31 85288059 BXGC0008987 Ganolucidic acid E C30H44O5 XRBLVCACUHPHDE-ZDLGFXPLSA-N CC(CC\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3 InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)20-15-24(33)30(7)19-11-12-22-27(3,4)23(32)13-14-28(22,5)25(19)21(31)16-29(20,30)6/h10,17,20,22,24,33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10- (2Z)-6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid 484.67 131752214 BXGC0008988 Turmeronol A C15H20O2 OSIFVLKZUWRNBN-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1=CC(O)=C(C)C=C1 InChI=1S/C15H20O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-7,9,12,17H,8H2,1-4H3 6-(3-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one 232.32 15858385 BXGC0008989 Lucidenic acid C C27H40O7 XIMQDJNNBMWDIH-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C27H40O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-17,23,28-29,34H,7-12H2,1-6H3,(H,31,32) 4-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}pentanoic acid 476.6 14109383 BXGC0008990 Lucidenic acid B C27H38O7 GYRDSOABOBCYST-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C27H38O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-16,23,28,34H,7-12H2,1-6H3,(H,31,32) 4-{9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}pentanoic acid 474.59 14109380 BXGC0008991 Lucidenic acid A C27H38O6 INIPQDKLXQHEAJ-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C27H38O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18,28H,7-13H2,1-6H3,(H,32,33) 4-{9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}pentanoic acid 458.59 14109374 BXGC0008992 Capsoside A C33H58O15 WMXPZMBCAXYUAO-AWNIVKPZSA-N CCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)C\C=C\CC InChI=1S/C33H58O15/c1-3-5-7-8-9-10-11-12-14-15-24(35)43-18-21(46-25(36)16-13-6-4-2)19-44-32-31(42)29(40)27(38)23(48-32)20-45-33-30(41)28(39)26(37)22(17-34)47-33/h6,13,21-23,26-34,37-42H,3-5,7-12,14-20H2,1-2H3/b13-6+ 2-[(3E)-hex-3-enoyloxy]-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl dodecanoate 694.8 131752216 BXGC0008993 Pteleine C13H11NO3 ALLQMEDAYDKMIO-UHFFFAOYSA-N COC1=CC2=C(C=C1)N=C1OC=CC1=C2OC InChI=1S/C13H11NO3/c1-15-8-3-4-11-10(7-8)12(16-2)9-5-6-17-13(9)14-11/h3-7H,1-2H3 4,6-dimethoxyfuro[2,3-b]quinoline 229.23 159650 CHEMBL486165 BXGC0008994 xi-Dihydro-4-methyl-2(3H)-furanone C5H8O2 ALZLTHLQMAFAPA-UHFFFAOYSA-N CC1COC(=O)C1 InChI=1S/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3 4-methyloxolan-2-one 100.12 98451 BXGC0008995 xi-2,3-Dimethylhexane C8H18 JXPOLSKBTUYKJB-UHFFFAOYSA-N CCCC(C)C(C)C InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3 2,3-dimethylhexane 114.23 11447 BXGC0008996 Benzyl tiglate C12H14O2 QRGSTISKDZCDHV-KMKOMSMNSA-N C\C=C(\C)C(=O)OCC1=CC=CC=C1 InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3- benzyl (2Z)-2-methylbut-2-enoate 190.24 5368342 BXGC0008997 Isobutyl angelate C9H16O2 XDEGQMQKHFPBEW-YVMONPNESA-N C\C=C(\C)C(=O)OCC(C)C InChI=1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5- 2-methylpropyl (2Z)-2-methylbut-2-enoate 156.22 5367807 BXGC0008998 xi-Dihydro-5-octyl-2(3H)-furanone C12H22O2 WGPCZPLRVAWXPW-UHFFFAOYSA-N CCCCCCCCC1CCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3 5-octyloxolan-2-one 198.3 16821 CHEMBL195215 BXGC0008999 xi-Tetrahydro-3-propyl-2H-pyran-2-one C8H14O2 LANLMKRVDNOZFB-UHFFFAOYSA-N CCCC1CCCOC1=O InChI=1S/C8H14O2/c1-2-4-7-5-3-6-10-8(7)9/h7H,2-6H2,1H3 3-propyloxan-2-one 142.2 90840 BXGC0009000 xi-Tetrahydro-3-pentyl-2H-pyran-2-one C10H18O2 GYSLAGLXKCQGLV-UHFFFAOYSA-N CCCCCC1CCCOC1=O InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h9H,2-8H2,1H3 3-pentyloxan-2-one 170.25 122977 BXGC0009001 xi-Tetrahydro-3-nonyl-2H-pyran-2-one C14H26O2 XLKRUURGHWUVNG-UHFFFAOYSA-N CCCCCCCCCC1CCCOC1=O InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-16-14(13)15/h13H,2-12H2,1H3 3-nonyloxan-2-one 226.36 68459488 BXGC0009002 xi-1-Ethoxy-1-pentyloxyethane C9H20O2 QMLYOIJQQWWNKE-UHFFFAOYSA-N CCCCCOC(C)OCC InChI=1S/C9H20O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-8H2,1-3H3 1-ethoxy-1-(pentyloxy)ethane 160.25 114523 BXGC0009003 xi-1-Ethoxy-1-butoxyethane C8H18O2 VULXTAWRXFGMKL-UHFFFAOYSA-N CCCCOC(C)OCC InChI=1S/C8H18O2/c1-4-6-7-10-8(3)9-5-2/h8H,4-7H2,1-3H3 1-butoxy-1-ethoxyethane 146.23 552119 BXGC0009004 xi-1-Butoxy-1-methoxyethane C7H16O2 DGUULUIJEFJCKG-UHFFFAOYSA-N CCCCOC(C)OC InChI=1S/C7H16O2/c1-4-5-6-9-7(2)8-3/h7H,4-6H2,1-3H3 1-butoxy-1-methoxyethane 132.2 12651581 BXGC0009005 xi-1-Ethoxy-1-hexyloxyethane C10H22O2 YJYLJPSYBMNHTG-UHFFFAOYSA-N CCCCCCOC(C)OCC InChI=1S/C10H22O2/c1-4-6-7-8-9-12-10(3)11-5-2/h10H,4-9H2,1-3H3 1-ethoxy-1-(hexyloxy)ethane 174.28 108244 BXGC0009006 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside C41H64O13 LJCUOMZSVKPSBW-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C41H64O13/c1-20-9-14-41(36(50)54-35-33(49)31(47)30(46)24(17-42)52-35)16-15-39(5)22(28(41)21(20)2)7-8-26-37(3)12-11-27(53-34-32(48)29(45)23(44)18-51-34)38(4,19-43)25(37)10-13-40(26,39)6/h7,20,23-35,42-49H,2,8-19H2,1,3-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 764.94 85400634 BXGC0009007 o-Ferulic acid C10H10O4 VZFPHVWLPRCAGD-AATRIKPKSA-N COC1=CC=CC(\C=C\C(O)=O)=C1O InChI=1S/C10H10O4/c1-14-8-4-2-3-7(10(8)13)5-6-9(11)12/h2-6,13H,1H3,(H,11,12)/b6-5+ (2E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoic acid 194.18 5463156 BXGC0009008 Falcarinolone C17H22O2 STNWZOBISHHDCD-UVTDQMKNSA-N CCCCCCC\C=C/C(O)C#CC#CC(=O)C=C InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10- (9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one 258.36 6442185 BXGC0009009 Ginsenoyne E C17H22O2 WIONCQLWGYLTME-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#CC(=O)C=C InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one 258.36 5320336 BXGC0009010 (E)-11-Hexadecenoic acid C16H30O2 JGMYDQCXGIMHLL-AATRIKPKSA-N CCCC\C=C\CCCCCCCCCC(O)=O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5+ (11E)-hexadec-11-enoic acid 254.41 5312413 BXGC0009011 Prodelphinidin B2 3'-gallate C37H30O18 JSBXKZFDEDBAQA-UHFFFAOYSA-N OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2 5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 762.62 14520967 BXGC0009012 Prodelphinidin B2 3,3'-digallate C44H34O22 OBAZBWUNTJYECH-UHFFFAOYSA-N OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C2=C1OC(C(C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,4 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 914.73 13270041 BXGC0009013 Epigallocatechin-(4beta->8)-epicatechin 3'-gallate C37H30O17 LQQNPVZIFKLQPE-RGOYVLDUSA-N O[C@H]1[C@H](OC2=C([C@@H]1C1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](C3)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 746.63 442678 BXGC0009014 Prodelphinidin B1 C30H26O14 RTEDIEITOBJPNI-PAYFBUDTSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28+,29+/m0/s1 (2R,3S)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 610.52 13831065 BXGC0009015 Epigallocatechin-(4beta->8)-catechin C30H26O13 ZYDDITZPGFXQSD-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2 2-(3,4-dihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 594.52 13831061 BXGC0009016 Prodelphinidin B C30H26O14 RTEDIEITOBJPNI-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C2OC1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2 8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 610.52 5089687 BXGC0009017 Gallocatechin-(4alpha->8)-epicatechin C30H26O13 ZYDDITZPGFXQSD-QKFRQTJPSA-N O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28-,29-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 594.52 11527214 BXGC0009018 Ephedrannin A C30H20O11 GPBSBBVDERLESN-QZFRTWIZSA-N O[C@H]1[C@H]2C3=C(O[C@@]1(OC1=C2C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C=C(O)C=C3O InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1 (1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),5,9,15(20),16,18-heptaen-7-one 556.47 21676348 BXGC0009019 Procyanidin A1 C30H24O12 NSEWTSAADLNHNH-UHFFFAOYSA-N OC1CC2=C(O)C=C3OC4(OC5=CC(O)=CC(O)=C5C(C4O)C3=C2OC1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2 5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol 576.5 5089889 BXGC0009020 Proanthocyanidin A2 C31H26O12 DWMJRBXZWVVPDB-UYVQOXPASA-N CC1=C(O)C(O)=CC(=C1)[C@@]12OC3=CC(O)=CC(O)=C3[C@@H]([C@H]1O)C1=C3O[C@@H]([C@H](O)CC3=C(O)C=C1O2)C1=CC=C(O)C(O)=C1 InChI=1S/C31H26O12/c1-11-4-13(6-20(37)27(11)39)31-30(40)26(24-19(36)7-14(32)8-22(24)42-31)25-23(43-31)10-17(34)15-9-21(38)28(41-29(15)25)12-2-3-16(33)18(35)5-12/h2-8,10,21,26,28,30,32-40H,9H2,1H3/t21-,26-,28-,30-,31+/m1/s1 (1R,5R,6R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 590.53 BXGC0009021 Proanthocyanidin A1 C30H24O12 NSEWTSAADLNHNH-TXZJYACMSA-N O[C@H]1CC2=C(O)C=C3O[C@@]4(OC5=CC(O)=CC(O)=C5[C@@H]([C@H]4O)C3=C2O[C@@H]1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29+,30-/m0/s1 (1R,5R,6S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol 576.5 9872976 50428821 CHEMBL450916 BXGC0009022 Proanthocyanidin A5' C30H24O12 NSEWTSAADLNHNH-JXCVSLFXSA-N O[C@@H]1CC2=C(O)C=C3O[C@]4(OC5=CC(O)=CC(O)=C5[C@H]([C@@H]4O)C3=C2O[C@@H]1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27-,29+,30-/m1/s1 (1S,5R,6R,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol 576.5 9938091 BXGC0009023 Cinnamtannin III C90H74O36 UUOWTYGESRVWCF-WKWFDMPLSA-N O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=C([C@@H]9[C@@H](O)[C@H](OC%10=C([C@@H]%11[C@@H](O)[C@H](OC%12=CC(O)=CC(O)=C%11%12)C%11=CC=C(O)C(O)=C%11)C(O)=CC(O)=C9%10)C9=CC=C(O)C(O)=C9)C(O)=CC(O) InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114 (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4 1731.53 16129623 BXGC0009024 Cinnamtannin II C75H62O30 QRFZGLTZLZZHCM-NWYMYRDLSA-N O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=C([C@@H]9[C@@H](O)[C@H](OC%10=CC(O)=CC(O)=C9%10)C9=CC=C(O)C(O)=C9)C(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3 InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54 (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4 1443.28 16129741 50310256 CHEMBL592373 BXGC0009025 Arecatannin A3 C75H62O30 QRFZGLTZLZZHCM-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=C(C7C(O)C(OC8=C(C9C(O)C(OC%10=CC(O)=CC(O)=C9%10)C9=CC(O)=C(O)C=C9)C(O)=CC(O)=C78)C7=CC(O)=C(O)C=C7)C(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1 InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4- 1443.28 16162334 BXGC0009026 Cinnamtannin A2 C60H50O24 QFLMUASKTWGRQE-JNIIMKSASA-N O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-4 (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5,7-t 1155.04 16130899 CHEMBL3409094 BXGC0009027 3,3',4',5,7-Pentahydroxyflavan(4->8)-3,4',5,7-tetrahydroxyflavan C30H26O11 MTCFYYIJIXJCPF-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC=C(O)C=C1)C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)28-22(38)10-16-18(34)11-21(37)25(30(16)41-28)26-24-20(36)8-15(32)9-23(24)40-29(27(26)39)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2 8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 562.52 14015946 BXGC0009028 Epicatechin-(4beta->6)-epicatechin-(4beta->6)-epicatechin 3,3',3''-trigallate C66H50O30 SDNQRIGBMVBKOM-UHFFFAOYSA-N OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C(O)C4=C(OC(C(C4)OC(=O)C4=CC(O)=C(O)C(O)=C4)C4=CC(O)=C(O)C=C4)C=C3O)C2=C1O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C66H50O30/c67-27-16-35(74)48-44(17-27)92-61(22-2-5-30(69)33(72)8-22)59(87)52(48)50-46(94-64(88)24-10-37(76)55(83)38(77)11-24)20-45-51(58(50)86)53(63(62(93-45)23-3-6-31(70)34(73)9-23)96-66(90)26-14-41(80)57(85)42(81)15-26)49-36(75)19-43-28(54(49)8 2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-di 1323.09 131752218 BXGC0009029 Epicatechin-(4beta->6)-epicatechin-(4beta->8)-epicatechin C45H38O18 SXEONTJNLWOUBB-KCXYZFMFSA-N O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=C([C@@H]1[C@@H](O)[C@H](OC4=C1C(O)=CC(O)=C4)C1=CC=C(O)C(O)=C1)C(O)=C3)C1=CC=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C45H38O18/c46-18-10-27(54)33-31(11-18)61-43(16-2-5-21(48)25(52)8-16)40(59)37(33)34-29(56)14-32-36(39(34)58)38(41(60)44(62-32)17-3-6-22(49)26(53)9-17)35-28(55)13-23(50)19-12-30(57)42(63-45(19)35)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-38,40-44,4 (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 866.77 10865804 BXGC0009030 Epicatechin-(4beta->6)-epicatechin-(4beta->8)-epicatechin 3,3',3''-trigallate C66H50O30 MHDUITHKUVVZLK-UHFFFAOYSA-N OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2C2=C(O)C=C(O)C3=C2OC(C(C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C=C2)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C66H50O30/c67-27-16-36(75)48-45(17-27)91-59(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-41(80)55(85)42(81)13-25)52(48)49-38(77)20-46-51(57(49)87)53(63(60(92-46)23-3-6-31(70)35(74)9-23)96-66(90)26-14-43(82)56(86)44(83)15-26)50-37(76)19-32(71)28-18-4 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-d 1323.09 73822577 BXGC0009031 Epicatechin-(4beta->6)-epicatechin-(4beta->8)-catechin C45H38O18 SXEONTJNLWOUBB-XKDUFCMJSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=C([C@@H]1[C@@H](O)[C@H](OC4=C1C(O)=CC(O)=C4)C1=CC=C(O)C(O)=C1)C(O)=C3)C1=CC=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C45H38O18/c46-18-10-27(54)33-31(11-18)61-43(16-2-5-21(48)25(52)8-16)40(59)37(33)34-29(56)14-32-36(39(34)58)38(41(60)44(62-32)17-3-6-22(49)26(53)9-17)35-28(55)13-23(50)19-12-30(57)42(63-45(19)35)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-38,40-44,4 (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 866.77 14309769 BXGC0009032 Epicatechin-(4beta->6)-epicatechin-(4beta->8)-catechin 3,3'-digallate C59H46O26 OZYIPNROAOYGSW-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC3=C1C(O)=C(C1C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC4=CC(O)=CC(O)=C14)C1=CC(O)=C(O)C=C1)C(O)=C3)C1=CC(O)=C(O)C=C1)=C(O)C=C2O InChI=1S/C59H46O26/c60-24-14-33(68)43-41(15-24)81-53(20-2-5-27(62)31(66)8-20)56(84-58(79)22-10-36(71)49(76)37(72)11-22)47(43)44-35(70)18-42-46(51(44)78)48(45-34(69)17-29(64)25-16-40(75)52(83-55(25)45)19-1-4-26(61)30(65)7-19)57(54(82-42)21-3-6-28(63)32(67) 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1170.98 73822580 BXGC0009033 Epicatechin-(4beta->8)-epicatechin-(4beta->6)-epicatechin C45H38O18 PBYRKMXDROOXMU-KCXYZFMFSA-N O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)=C2O InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,4 (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 866.77 14237653 50310254 CHEMBL592329 BXGC0009034 Arecatannin B1 C45H38O18 PBYRKMXDROOXMU-UHFFFAOYSA-N OC1CC2=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C(O)C=C2OC1C1=CC=C(O)C(O)=C1 InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,4 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 866.77 BXGC0009035 Arecatannin B1 3,3'-digallate C59H46O26 QCFCSTSCUPJEFV-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(C1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC3=C(C4C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O InChI=1S/C59H46O26/c60-24-14-32(67)43-42(15-24)82-53(20-2-5-27(62)30(65)8-20)56(84-58(79)22-10-36(71)50(77)37(72)11-22)47(43)45-33(68)17-34(69)46-48(44-35(70)18-41-25(49(44)76)16-40(75)52(81-41)19-1-4-26(61)29(64)7-19)57(85-59(80)23-12-38(73)51(78)39(74)1 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1170.98 131752219 BXGC0009036 Cinnamtannin B2 C60H48O24 QRQAODSINXAOBF-UKTWWWBFSA-N O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C5[C@@H]6[C@@H](O)[C@](OC5=CC(O)=C34)(OC3=C([C@@H]4[C@@H](O)[C@H](OC5=CC(O)=CC(O)=C45)C4=CC=C(O)C(O)=C4)C(O)=CC(O)=C63)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-1 (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11 1153.01 16130973 CHEMBL410924 BXGC0009037 Cinnamtannin D2 C60H48O24 QRQAODSINXAOBF-BITWWPEZSA-N O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C5[C@@H]6[C@@H](O)[C@](OC5=CC(O)=C34)(OC3=C([C@@H]4[C@@H](O)[C@H](OC5=CC(O)=CC(O)=C45)C4=CC=C(O)C(O)=C4)C(O)=CC(O)=C63)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-1 (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11 1153.01 46173959 BXGC0009038 Pavetannin C1 C60H48O24 VFVVDFLDUBZQGX-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=CC(O)=C(C5C(O)C(OC6=C5C(O)=CC(O)=C6)C5=CC(O)=C(O)C=C5)C(O)=C34)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)=C(O)C=C2O InChI=1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-1 5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8 1153.01 16165472 BXGC0009039 Pavetannin D1 C75H60O30 ODHOTFAKXJWQIS-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=C5C6C(O)C(OC5=CC(O)=C34)(OC3=C(C4C(O)C(OC5=C(C7C(O)C(OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C45)C4=CC=C(O)C(O)=C4)C(O)=CC(O)=C63)C3=CC=C(O)C(O)=C3)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1 InChI=1S/C75H60O30/c76-28-16-41(88)51-49(17-28)100-67(24-2-7-31(78)37(84)12-24)63(96)59(51)53-43(90)20-44(91)54-61(65(98)68(102-71(53)54)25-3-8-32(79)38(85)13-25)56-45(92)21-46(93)57-62-58-50(104-75(74(62)99,105-73(56)57)27-5-10-34(81)40(87)15-27)22-47(94 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-16-[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopy 1441.26 16165469 BXGC0009040 Epicatechin-(2beta->7,4beta->8)-epicatechin-(4beta->8)-epicatechin C45H36O18 BYSRPHRKESMCPO-LQNPQWRQSA-N [H][C@@]12[C@@H](O)[C@@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C([C@@H]([C@@H](O)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@H](O)C3)C2=CC=C(O)C(O)=C2)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,4 (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol 864.77 475277 CHEMBL540956 BXGC0009041 Cinnamtannin D1 C45H36O18 BYSRPHRKESMCPO-HMQYECKYSA-N [H][C@@]12[C@@H](O)[C@@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C([C@@H]([C@@H](O)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@@H](O)C3)C2=CC=C(O)C(O)=C2)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,4 (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol 864.77 46173958 CHEMBL1213876 BXGC0009042 Pavetannin B6 C45H36O18 BYSRPHRKESMCPO-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,4 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 864.76 13990885 BXGC0009043 (-)-Tamariscene C15H24 ZNVSGENNKBLLJB-UHFFFAOYSA-N CC1CCC23C(C2C(C)=C)C(C)CCC13 InChI=1S/C15H24/c1-9(2)13-14-11(4)5-6-12-10(3)7-8-15(12,13)14/h10-14H,1,5-8H2,2-4H3 2-dimethyl-1-(prop-1-en-2-yl)-octahydro-H-cyclopropa[e]indene 204.35 73880665 BXGC0009044 (+)-1(9),10-Pacifigorgiadiene C15H24 DMSFMSTWAVYMQU-UHFFFAOYSA-N CC1CC=C2C1CCC(C)C2C=C(C)C InChI=1S/C15H24/c1-10(2)9-15-12(4)5-7-13-11(3)6-8-14(13)15/h8-9,11-13,15H,5-7H2,1-4H3 1,5-dimethyl-4-(2-methylprop-1-en-1-yl)-2,4,5,6,7,7a-hexahydro-1H-indene 204.35 131752220 BXGC0009045 (-)-1(6),10-Pacifigorgiadiene C15H24 VGMZAEHYZOQRSK-UHFFFAOYSA-N CC1CCC2=C1CCC(C)C2C=C(C)C InChI=1S/C15H24/c1-10(2)9-15-12(4)5-7-13-11(3)6-8-14(13)15/h9,11-12,15H,5-8H2,1-4H3 1,5-dimethyl-4-(2-methylprop-1-en-1-yl)-2,3,4,5,6,7-hexahydro-1H-indene 204.35 131752221 BXGC0009046 Prunus inhibitor b C30H24O11 MXKKFADFYXJREN-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C1=C(OC3(OC4=CC(O)=CC(O)=C4C1C3O)C1=CC=C(O)C=C1)C=C2O InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2 5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol 560.51 14586216 BXGC0009047 3-Methoxynobiletin C22H24O9 SSXJHQZOHUYEGD-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one 432.42 150893 50064900 CHEMBL77993 BXGC0009048 Limocitrol 3-glucoside C24H26O14 PRBUAZIWXABBBW-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C24H26O14/c1-33-10-6-8(4-5-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 538.45 73981646 BXGC0009049 Limocitrol C18H16O9 LCKHNFJHVWUHTR-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2O InChI=1S/C18H16O9/c1-24-9-6-7(4-5-8(9)19)15-13(22)11(20)10-12(21)17(25-2)14(23)18(26-3)16(10)27-15/h4-6,19,21-23H,1-3H3 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one 376.31 12311234 BXGC0009050 3',4',5'-Trimethoxytricetin C18H16O7 CPCPHNWWTJLXKQ-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3 5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one 344.32 5379265 CHEMBL486590 BXGC0009051 Hexyl phenylacetate C14H20O2 MTAHGWGAEGVCLS-UHFFFAOYSA-N CCCCCCOC(=O)CC1=CC=CC=C1 InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3 hexyl 2-phenylacetate 220.31 221691 BXGC0009052 2-Phenylethyl hexanoate C14H20O2 BUYNWUMUDHPPDS-UHFFFAOYSA-N CCCCCC(=O)OCCC1=CC=CC=C1 InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3 2-phenylethyl hexanoate 220.31 61384 CHEMBL3185758 BXGC0009053 2-Phenylethyl octanoate C16H24O2 ASETYIALRXDVDF-UHFFFAOYSA-N CCCCCCCC(=O)OCCC1=CC=CC=C1 InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3 2-phenylethyl octanoate 248.36 229888 BXGC0009054 2-Phenylethyl 2-methylbutanoate C13H18O2 KVKKTLBBYFABAZ-UHFFFAOYSA-N CCC(C)C(=O)OCCC1=CC=CC=C1 InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 2-phenylethyl 2-methylbutanoate 206.28 520148 CHEMBL3183389 BXGC0009055 2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one C14H18O2 WZHLEYQOLDOTEY-UHFFFAOYSA-N CC(C(=O)C=C(C)C)C1=CC=C(C)C(O)=C1 InChI=1S/C14H18O2/c1-9(2)7-14(16)11(4)12-6-5-10(3)13(15)8-12/h5-8,11,15H,1-4H3 2-(3-hydroxy-4-methylphenyl)-5-methylhex-4-en-3-one 218.29 91749580 BXGC0009056 7-(1,3-Cyclohexadienyl)-5-hydroxy-2,6-dimethyl-2-hepten-4-one C15H22O2 ZKNLFTOBEMGDRP-UHFFFAOYSA-N CC(CC1=CC=CCC1)C(O)C(=O)C=C(C)C InChI=1S/C15H22O2/c1-11(2)9-14(16)15(17)12(3)10-13-7-5-4-6-8-13/h4-5,7,9,12,15,17H,6,8,10H2,1-3H3 7-(cyclohexa-1,3-dien-1-yl)-5-hydroxy-2,6-dimethylhept-2-en-4-one 234.33 101699843 BXGC0009057 1,2-Dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene C16H26 XYIGWLWHEYDGNU-SOFGYWHQSA-N CC(C)\C=C\CCCC1=CC(C)=C(C)CC1 InChI=1S/C16H26/c1-13(2)8-6-5-7-9-16-11-10-14(3)15(4)12-16/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+ 1,2-dimethyl-4-[(4E)-6-methylhept-4-en-1-yl]cyclohexa-1,3-diene 218.38 131752223 BXGC0009058 5-Propyl-delta-valerolactone C8H14O2 FYTRVXSHONWYNE-UHFFFAOYSA-N CCCC1CCCC(=O)O1 InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3 6-propyloxan-2-one 142.2 12777 CHEMBL3182050 BXGC0009059 Bismurrayafoline E C48H56N2O4 OUSUKIXJVMBEMB-YAGSLNJISA-N COC1=C(C\C=C(/C)CCC=C(C)C)C2=C(C=C1)C1=C(N2)C(=C(O)C(C)=C1)C1=C(O)C(C)=CC2=C1NC1=C2C=CC(OC)=C1C\C=C(/C)CCC=C(C)C InChI=1S/C48H56N2O4/c1-27(2)13-11-15-29(5)17-19-35-39(53-9)23-21-33-37-25-31(7)47(51)41(45(37)49-43(33)35)42-46-38(26-32(8)48(42)52)34-22-24-40(54-10)36(44(34)50-46)20-18-30(6)16-12-14-28(3)4/h13-14,17-18,21-26,49-52H,11-12,15-16,19-20H2,1-10H3/b29-17+,30 8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1-{8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-7-methoxy-3-methyl-9H-carbazol-1-yl}-7-methoxy-3-methyl-9H-carbazol-2-ol 724.97 101150699 BXGC0009060 5-Dodecanolide C12H22O2 QRPLZGZHJABGRS-UHFFFAOYSA-N CCCCCCCC1CCCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3 6-heptyloxan-2-one 198.3 12844 BXGC0009061 Isorhamnetin 3-O-b-D-glucofuranoside 4'-O-a-L-rhamnopyranoside C28H32O16 ZLIPIZSDFWLLOS-UHFFFAOYSA-N COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(C(O)CO)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(33)20(35)22(37)27(40-9)42-14-4-3-10(5-15(14)39-2)24-26(19(34)17-12(31)6-11(30)7-16(17)41-24)44-28-23(38)21(36)25(43-28)13(32)8-29/h3-7,9,13,18,20-23,25,27-33,35-38H,8H2,1-2H3 3-{[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one 624.54 131752224 BXGC0009062 Isorhamnetin 3-glucuronide C22H20O13 VVZWHOMBDMMRSC-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-25,27-29H,1H3,(H,30,31) 6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 492.39 45782983 BXGC0009063 Isorhamnetin 3-neohesperidoside C28H32O16 QHLKSZBFIJJREC-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 624.54 13915237 BXGC0009064 Isorhamnetin 3-sophoroside C28H32O17 JWCIGPTUZBZFDW-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-25(20(36)17-12(33)5-10(31)6-14(17)41-24)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 640.54 74977616 BXGC0009065 Isorhamnetin 3-O-a-L-arabinopyranoside 7-O-a-L-rhamnopyranoside C27H30O15 UIXIEXAWTSBGCB-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OCC(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)40-11-6-13(29)17-16(7-11)41-24(10-3-4-12(28)15(5-10)37-2)25(20(17)33)42-26-22(35)19(32)14(30)8-38-26/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 594.52 74978267 BXGC0009066 Isorhamnetin 3-rutinoside 4'-rhamnoside C34H42O20 YJJATMIYFDTODI-UHFFFAOYSA-N COC1=C(OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C34H42O20/c1-10-20(37)24(41)27(44)32(49-10)48-9-18-22(39)26(43)29(46)34(53-18)54-31-23(40)19-14(36)7-13(35)8-17(19)51-30(31)12-4-5-15(16(6-12)47-3)52-33-28(45)25(42)21(38)11(2)50-33/h4-8,10-11,18,20-22,24-29,32-39,41-46H,9H2,1-3H3 5,7-dihydroxy-2-{3-methoxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 770.69 73822546 BXGC0009067 Persicarin C16H12O10S CZFNXFXZXWDYMZ-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23) [5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid 396.33 5487766 CHEMBL1207992 BXGC0009068 4',7-Dihydroxy-2',5-dimethoxyisoflavanone C17H16O6 VXWBAOPTFLXYTN-UHFFFAOYSA-N COC1=C(C=CC(O)=C1)C1COC2=CC(O)=CC(OC)=C2C1=O InChI=1S/C17H16O6/c1-21-13-5-9(18)3-4-11(13)12-8-23-15-7-10(19)6-14(22-2)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3 7-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 316.31 44257395 BXGC0009069 Cyclokievitone hydrate C20H20O7 YBSZKJGFDYIZGI-UHFFFAOYSA-N CC1(C)OC2=C(CC1O)C1=C(C(O)=C2)C(=O)C(CO1)C1=C(O)C=C(O)C=C1 InChI=1S/C20H20O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7,12,16,21-24H,6,8H2,1-2H3 5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),8-trien-6-one 372.37 131752226 BXGC0009070 Gossypetin 8-glucoside 3-sulfate C21H20O16S DMAOYRIREVHKFQ-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(O)C3=C2OC(C2=CC(O)=C(O)C=C2)=C(OS(O)(=O)=O)C3=O)C(O)C(O)C1O InChI=1S/C21H20O16S/c22-5-11-13(27)15(29)16(30)21(34-11)36-18-10(26)4-9(25)12-14(28)20(37-38(31,32)33)17(35-19(12)18)6-1-2-7(23)8(24)3-6/h1-4,11,13,15-16,21-27,29-30H,5H2,(H,31,32,33) [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxidanesulfonic acid 560.44 74978559 BXGC0009071 Gossypetin 8-glucuronide 3-sulfate C21H18O17S HUZYIABAGFALTN-UHFFFAOYSA-N OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC(O)=C(O)C=C2)=C(OS(O)(=O)=O)C3=O)OC(C1O)C(O)=O InChI=1S/C21H18O17S/c22-6-2-1-5(3-7(6)23)15-18(38-39(32,33)34)11(26)10-8(24)4-9(25)16(17(10)35-15)36-21-14(29)12(27)13(28)19(37-21)20(30)31/h1-4,12-14,19,21-25,27-29H,(H,30,31)(H,32,33,34) 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 574.42 73829986 BXGC0009072 4',8-Dimethylgossypetin 3-glucoside C23H24O13 QVSFLYHKWZYAHR-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O InChI=1S/C23H24O13/c1-32-12-4-3-8(5-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 508.43 131752227 BXGC0009073 Wharangin C17H12O8 NOZQEJFGIXKUPM-UHFFFAOYSA-N COC1=C(OC2=C(C(O)=CC3=C2OCO3)C1=O)C1=CC(O)=C(O)C=C1 InChI=1S/C17H12O8/c1-22-17-13(21)12-10(20)5-11-15(24-6-23-11)16(12)25-14(17)7-2-3-8(18)9(19)4-7/h2-5,18-20H,6H2,1H3 8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2H,6H-[1,3]dioxolo[4,5-h]chromen-6-one 344.27 12444939 BXGC0009074 Hexamethylgossypetin C21H22O8 XBZIUXVIWRAJKB-UHFFFAOYSA-N COC1=CC(OC)=C(OC)C2=C1C(=O)C(OC)=C(O2)C1=CC(OC)=C(OC)C=C1 InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3 2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxy-4H-chromen-4-one 402.39 146093 BXGC0009075 4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone C18H14O8 QDUQFPNXGXDSQJ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C1OCOC1=C2O InChI=1S/C18H14O8/c1-22-10-5-8(3-4-9(10)19)16-18(23-2)15(21)13-11(26-16)6-12-17(14(13)20)25-7-24-12/h3-6,19-20H,7H2,1-2H3 9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 358.3 44259873 BXGC0009076 3',4',5-Trihydroxy-3-methoxy-6,7-methylenedioxyflavone 4'-glucuronide C23H20O14 CHIQYVBCRPLTQS-UHFFFAOYSA-N COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1 InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31) 3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid 520.4 74978486 BXGC0009077 4',5-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide C24H22O14 SYRSHYBWNZNHHW-UHFFFAOYSA-N COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1 InChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31) 3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid 534.42 73829990 BXGC0009078 2-Methylene-4-oxopentanedioic acid C6H6O5 OARCEFMISOKEKI-UHFFFAOYSA-N OC(=O)C(=C)CC(=O)C(O)=O InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11) 2-methylidene-4-oxopentanedioic acid 158.11 440813 BXGC0009079 Hydroxysesamone C15H14O5 KNOSIOWNDGUGFJ-UHFFFAOYSA-N CC(C)=CCC1=C(O)C(=O)C2=C(O)C=CC(O)=C2C1=O InChI=1S/C15H14O5/c1-7(2)3-4-8-13(18)11-9(16)5-6-10(17)12(11)15(20)14(8)19/h3,5-6,16-17,19H,4H2,1-2H3 2,5,8-trihydroxy-3-(3-methylbut-2-en-1-yl)-1,4-dihydronaphthalene-1,4-dione 274.27 BXGC0009080 xi-3-(4-Isopropylphenyl)-2-methylpropanal C13H18O ZFNVDHOSLNRHNN-UHFFFAOYSA-N CC(CC1=CC=C(C=C1)C(C)C)C=O InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3 2-methyl-3-[4-(propan-2-yl)phenyl]propanal 190.28 517827 CHEMBL3183483 BXGC0009081 3-Acetylmercaptohexyl acetate C10H18O3S GSJSVAFGVJLTNQ-UHFFFAOYSA-N CCCC(CCOC(C)=O)SC(C)=O InChI=1S/C10H18O3S/c1-4-5-10(14-9(3)12)6-7-13-8(2)11/h10H,4-7H2,1-3H3 3-(acetylsulfanyl)hexyl acetate 218.31 2733977 BXGC0009082 (S)-3-Mercaptohexyl butyrate C10H20O2S TZNJKOLXWHXDAF-VIFPVBQESA-N CCC[C@H](S)CCOC(=O)CCC InChI=1S/C10H20O2S/c1-3-5-9(13)7-8-12-10(11)6-4-2/h9,13H,3-8H2,1-2H3/t9-/m0/s1 (3S)-3-sulfanylhexyl butanoate 204.33 76961376 BXGC0009083 (S)-3-Mercaptohexyl hexanoate C12H24O2S KVXKOWZLYWBURN-UHFFFAOYSA-N CCCCCC(=O)OCCC(S)CCC InChI=1S/C12H24O2S/c1-3-5-6-8-12(13)14-10-9-11(15)7-4-2/h11,15H,3-10H2,1-2H3 3-sulfanylhexyl hexanoate 232.38 536987 BXGC0009084 Potassium bitartrate C4H5KO6 KYKNRZGSIGMXFH-UHFFFAOYSA-M [K+].OC(C(O)C([O-])=O)C(O)=O InChI=1S/C4H6O6.K/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1 potassium 3-carboxy-2,3-dihydroxypropanoate 188.18 21930556 CHEMBL2028510 BXGC0009085 Neopellitorine A C15H19NO LFYBJVLJNNOYNG-HULFFUFUSA-N CC#CC#CC\C=C\C=C\C(=O)NCC(C)C InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+ (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide 229.32 636555 BXGC0009086 Howiicin F C35H64O7 VFRBLIGIRLWBKM-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-14-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 3-{2-hydroxy-7-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-2,5-dihydrofuran-2-one 596.88 15011271 BXGC0009087 8-Acetylegelolide C16H20O6 KOUVNGDGNNAPQW-UHFFFAOYSA-N CC1C2C(OC1=O)C1=C(C)OC=C1C(C)(O)CC2OC(C)=O InChI=1S/C16H20O6/c1-7-12-11(21-9(3)17)5-16(4,19)10-6-20-8(2)13(10)14(12)22-15(7)18/h6-7,11-12,14,19H,5H2,1-4H3 9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,?]trideca-1(13),10-dien-7-yl acetate 308.33 131752229 BXGC0009088 8-Angeloylegelolide C19H24O6 UUYOHEAYCPQMKY-RMKNXTFCSA-N C\C=C(/C)C(=O)OC1CC(C)(O)C2=COC(C)=C2C2OC(=O)C(C)C12 InChI=1S/C19H24O6/c1-6-9(2)17(20)24-13-7-19(5,22)12-8-23-11(4)15(12)16-14(13)10(3)18(21)25-16/h6,8,10,13-14,16,22H,7H2,1-5H3/b9-6+ 9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,?]trideca-1(13),10-dien-7-yl (2E)-2-methylbut-2-enoate 348.39 131752230 BXGC0009089 Coriandrone A C16H20O5 QBALHQFWXZYTDM-UHFFFAOYSA-N COC1=C2CC(OC2=C2C(=O)OC(C)CC2=C1)C(C)(C)O InChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(16(2,3)18)21-14(10)13(9)15(17)20-8/h6,8,12,18H,5,7H2,1-4H3 4-(2-hydroxypropan-2-yl)-7-methoxy-11-methyl-3,12-dioxatricyclo[7.4.0.02,?]trideca-1,6,8-trien-13-one 292.33 131752231 BXGC0009090 Coriandrone B C16H20O5 BWHXOOBBSCGLBC-UHFFFAOYSA-N COC1=C2CC(O)C(C)(C)OC2=C2C(=O)OC(C)CC2=C1 InChI=1S/C16H20O5/c1-8-5-9-6-11(19-4)10-7-12(17)16(2,3)21-14(10)13(9)15(18)20-8/h6,8,12,17H,5,7H2,1-4H3 5-hydroxy-8-methoxy-4,4,12-trimethyl-3,13-dioxatricyclo[8.4.0.02,?]tetradeca-1,7,9-trien-14-one 292.33 131752232 BXGC0009091 5,9:6,9-Diepoxy-3-megastigmene C13H20O2 QXHORPLJTIHQGR-UHFFFAOYSA-N CC12CCC3(O1)C(C)(O2)C=CCC3(C)C InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3 2,2,6,8-tetramethyl-7,11-dioxatricyclo[6.2.1.01,?]undec-4-ene 208.3 73817712 BXGC0009092 2-Isopropyl-1,4-hexadiene C9H16 KKKHJDOOIQCWIL-AATRIKPKSA-N C\C=C\CC(=C)C(C)C InChI=1S/C9H16/c1-5-6-7-9(4)8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5+ (2E)-6-methyl-5-methylidenehept-2-ene 124.22 6429324 BXGC0009093 Ganoderiol I C31H50O5 SQJBJGSQYVYNPM-UHFFFAOYSA-N COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)C(O)CC(C(C)CCC=C(CO)CO)C1(C)CC2 InChI=1S/C31H50O5/c1-19(9-8-10-20(17-32)18-33)22-15-26(35)31(6)27-21(11-14-30(22,31)5)29(4)13-12-25(34)28(2,3)24(29)16-23(27)36-7/h10,19,22-24,26,32-33,35H,8-9,11-18H2,1-7H3 12-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-one 502.73 15602270 BXGC0009094 Ganoderiol E C30H48O4 SFOQBXHAGFVBPZ-UHFFFAOYSA-N CC(CCC=C(CO)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O InChI=1S/C30H48O4/c1-19(8-7-9-20(17-31)18-32)21-10-15-30(6)26-22(11-14-29(21,30)5)28(4)13-12-25(34)27(2,3)24(28)16-23(26)33/h9,19,21,24-25,31-32,34H,7-8,10-18H2,1-6H3 5-hydroxy-14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-9-one 472.7 15602280 BXGC0009095 Ganoderiol G C31H52O5 YOMOWVJLKFVSNZ-UHFFFAOYSA-N COC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2 InChI=1S/C31H52O5/c1-19(9-10-25(34)31(7,35)18-32)20-11-16-30(6)26-21(12-15-29(20,30)5)28(4)14-13-24(33)27(2,3)23(28)17-22(26)36-8/h19-20,22-23,25,32,34-35H,9-18H2,1-8H3 9-methoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-one 504.74 15602268 BXGC0009096 Ganoderiol C C32H54O5 NBPAZLNDCXUMSM-UHFFFAOYSA-N CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2 InChI=1S/C32H54O5/c1-9-37-23-18-24-28(3,4)25(34)14-15-29(24,5)22-13-16-30(6)21(12-17-31(30,7)27(22)23)20(2)10-11-26(35)32(8,36)19-33/h20-21,23-24,26,33,35-36H,9-19H2,1-8H3 9-ethoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-one 518.77 15602259 BXGC0009097 Ganoderiol D C30H48O5 NAETYGPWGSNZTO-UHFFFAOYSA-N CC(CCC(O)C(C)(O)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C30H48O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31,34-35H,8-17H2,1-7H3 2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-ene-5,9-dione 488.7 15602261 BXGC0009098 alpha-Muurolene C15H24 QMAYBMKBYCGXDH-UHFFFAOYSA-N CC(C)C1CC=C(C)C2CCC(C)=CC12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene 204.36 101708 BXGC0009099 2'-C-Methylmyricetin 3-rhamnoside 5'-gallate C29H26O16 UETPEBBTEWIQAH-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2C)C(O)C(O)C1O InChI=1S/C29H26O16/c1-8-12(7-17(22(37)19(8)34)44-28(41)10-3-14(32)21(36)15(33)4-10)26-27(45-29-25(40)24(39)20(35)9(2)42-29)23(38)18-13(31)5-11(30)6-16(18)43-26/h3-7,9,20,24-25,29-37,39-40H,1-2H3 5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-2-yl}-2,3-dihydroxy-4-methylphenyl 3,4,5-trihydroxybenzoate 630.51 74978295 BXGC0009100 xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole C5H10N2 DIHAURBCYGTGCV-UHFFFAOYSA-N CC1CN=C(C)N1 InChI=1S/C5H10N2/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3,(H,6,7) 2,5-dimethyl-4,5-dihydro-1H-imidazole 98.15 102522 BXGC0009101 xi-2,3-Dihydro-3-methylfuran C5H8O GLXIOXNPORODGG-UHFFFAOYSA-N CC1COC=C1 InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3 3-methyl-2,3-dihydrofuran 84.12 102677 BXGC0009102 Crassostrea Secocarotenoid C40H56O5 YCHOPPKXFCUQHM-OMSIYMKDSA-N CC1CC(CC(C)=O)OC1(C)CC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-35(45-40)26-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)36(42)27-38(9)32(5)23-34(44-38)24-33(6)41/h11-22,32,34-35,43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ (3E,5E,7E,9E,11E,13E,15E,17E)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one 616.87 131752233 BXGC0009103 (2xi,4xi)-2,4-Dimethyl-1-hexanol C8H18O GDRBQWCGBCJTLB-UHFFFAOYSA-N CCC(C)CC(C)CO InChI=1S/C8H18O/c1-4-7(2)5-8(3)6-9/h7-9H,4-6H2,1-3H3 2,4-dimethylhexan-1-ol 130.23 14753148 BXGC0009104 (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate C39H48O7 SXOGJBMNSIHZFB-UGBYICEJSA-N CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\C3(O)C(C)=CC(=O)CC3(C)C)=C2)C(C)(O)C1 InChI=1S/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20- 3-hydroxy-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate 628.79 131752234 BXGC0009105 (3S,3'R,5R,6R)-7',8'-Didehydro-3,6-epoxy-5,6-dihydro-beta,beta-carotene-3',5-diol C40H54O3 QOCBLJWPUILPNE-RQCOEWNJSA-N C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+ 1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-yn-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol 582.86 131752235 BXGC0009106 (3S,3'S,5R,5'R,6R)-3,6-Epoxy-5,6-dihydro-3',5,8'-trihydroxy-beta,kappa-caroten-6'-one C40H56O5 JBFAUTAUPAPLMY-UQDXBYLISA-N C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CCC(O)C1(C)C InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-24-40-36(5,6)26-32(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)33(41)25-35(43)38(9)23-22-34(42)37(38,7)8/h11-21,24-25,32,34,41-42,44H,22-23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,24-21+,28-15+,29-16+,30-18+,3 (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-(3-hydroxy-1,2,2-trimethylcyclopentyl)-19-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 616.87 131752236 BXGC0009107 (3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one C40H56O5 WFHXPAQOVQBWGU-UVMKZGRBSA-N C\C(\C=C\C=C(/C)C=C=C1C(C)(C)CC(O)CC1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23- (2Z,4E,6E,8E,10E,12E,14E,16E)-19-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 616.87 BXGC0009108 Citbrasine C17H17NO6 QYPQTPVQPNLXHV-UHFFFAOYSA-N COC1=C(O)C2=C(N(C)C3=C(C=CC=C3O)C2=O)C(OC)=C1OC InChI=1S/C17H17NO6/c1-18-11-8(6-5-7-9(11)19)13(20)10-12(18)15(22-2)17(24-4)16(23-3)14(10)21/h5-7,19,21H,1-4H3 1,5-dihydroxy-2,3,4-trimethoxy-10-methyl-9,10-dihydroacridin-9-one 331.32 19093029 50336482 CHEMBL1668599 BXGC0009109 (S)-10,16-Dihydroxyhexadecanoic acid C16H32O4 VJZBXAQGWLMYMS-UHFFFAOYSA-N OCCCCCCC(O)CCCCCCCCC(O)=O InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20) 10,16-dihydroxyhexadecanoic acid 288.42 441449 BXGC0009110 Palestinol C30H50O IVRKNAACXHGMPI-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CC(O)CC(C)(C)C5CCC34C)C12 InChI=1S/C30H50O/c1-19(2)21-11-13-27(5)15-16-29(7)22(25(21)27)9-10-24-28(6)18-20(31)17-26(3,4)23(28)12-14-30(24,29)8/h20-25,31H,1,9-18H2,2-8H3 1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-16-ol 426.72 131752238 BXGC0009111 Annuolide B C15H20O3 PTSCCEBQBSUFRX-UHFFFAOYSA-N CC1C2CCC(=C)C3CC=C(CO)C3C2OC1=O InChI=1S/C15H20O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,9,11-14,16H,1,3,5-7H2,2H3 9-(hydroxymethyl)-3-methyl-6-methylidene-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2-one 248.32 131752239 BXGC0009112 Annuolide A C15H18O3 XIKLPPAERLRBPO-UHFFFAOYSA-N OCC1=CCC2C1C1OC(=O)C(=C)C1CCC2=C InChI=1S/C15H18O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,11-14,16H,1-3,5-7H2 9-(hydroxymethyl)-3,6-dimethylidene-2H,3H,3aH,4H,5H,6H,6aH,7H,9aH,9bH-azuleno[4,5-b]furan-2-one 246.3 75051793 BXGC0009113 5-(Methylthio)-2-[(methylthio)methyl]-2-pentenal C8H14OS2 VVZWQNGEMWJSTM-XBXARRHUSA-N CSCC\C=C(\CSC)C=O InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4+ (2E)-5-(methylsulfanyl)-2-[(methylsulfanyl)methyl]pent-2-enal 190.33 20381861 BXGC0009114 2-Pentyloxazole C8H13NO TWTMHOPOBRKCKX-UHFFFAOYSA-N CCCCCC1=NC=CO1 InChI=1S/C8H13NO/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3 2-pentyl-1,3-oxazole 139.19 17858186 BXGC0009115 Glucosyl (2E,6E,10x)-10,11-dihydroxy-2,6-farnesadienoate C21H36O9 MSRVZJWXQUEINS-WAAHFECUSA-N C\C(CCC(O)C(C)(C)O)=C/CC\C(C)=C\C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H36O9/c1-12(8-9-15(23)21(3,4)28)6-5-7-13(2)10-16(24)30-20-19(27)18(26)17(25)14(11-22)29-20/h6,10,14-15,17-20,22-23,25-28H,5,7-9,11H2,1-4H3/b12-6+,13-10+ 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate 432.51 131752240 BXGC0009116 7,13-Eperudien-15-oic acid C20H32O2 YUYHINCTHBQFIT-YPKPFQOOSA-N C\C(CCC1C(C)=CCC2C(C)(C)CCCC12C)=C\C(O)=O InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h8,13,16-17H,6-7,9-12H2,1-5H3,(H,21,22)/b14-13- (2Z)-5-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enoic acid 304.47 131752241 BXGC0009117 xi-2,5-Dimethyltridecane C15H32 WHEITGBIIYGVLM-UHFFFAOYSA-N CCCCCCCCC(C)CCC(C)C InChI=1S/C15H32/c1-5-6-7-8-9-10-11-15(4)13-12-14(2)3/h14-15H,5-13H2,1-4H3 2,5-dimethyltridecane 212.41 41838 BXGC0009118 (E)-26,27-Dinorergosta-4,22-dien-3-one C26H40O FFRFYWBYDZTBDQ-VOTSOKGWSA-N CC(C)\C=C\C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C26H40O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-7,16-18,21-24H,8-15H2,1-5H3/b7-6+ 2,15-dimethyl-14-[(3E)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 368.6 131752242 BXGC0009119 xi-3-Methyldodecane C13H28 GRJUENNHVNYCHD-UHFFFAOYSA-N CCCCCCCCCC(C)CC InChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3 3-methyldodecane 184.36 28469 BXGC0009120 xi-7-Hydroxyhexadecanedioic acid C16H30O5 BNKCVLYEVLBHCL-UHFFFAOYSA-N OC(CCCCCCCCC(O)=O)CCCCCC(O)=O InChI=1S/C16H30O5/c17-14(11-7-5-9-13-16(20)21)10-6-3-1-2-4-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21) 7-hydroxyhexadecanedioic acid 302.41 14259008 BXGC0009121 xi-8-Hydroxyhexadecanedioic acid C16H30O5 GZQVGXLMHGPBET-UHFFFAOYSA-N OC(CCCCCCCC(O)=O)CCCCCCC(O)=O InChI=1S/C16H30O5/c17-14(11-7-4-5-9-13-16(20)21)10-6-2-1-3-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21) 8-hydroxyhexadecanedioic acid 302.41 16061042 BXGC0009122 Zein C7H7FO2S YBYRMVIVWMBXKQ-UHFFFAOYSA-N FS(=O)(=O)CC1=CC=CC=C1 InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2 phenylmethanesulfonyl fluoride 174.19 4784 PMF 50171289 CHEMBL190503 BXGC0009123 Ficin CH2FI2N POTUGHMKJGOKRI-UHFFFAOYSA-N F[I]=C[I]=N InChI=1S/CH2FI2N/c2-3-1-4-5/h1,5H fluoro[(imino-?f3-iodanyl)methylidene]-?f3-iodane 300.84 129630591 BXGC0009124 2-Ethyl-4-methyloxazole C6H9NO SRXOCFLMVTXDRQ-UHFFFAOYSA-N CCC1=NC(C)=CO1 InChI=1S/C6H9NO/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3 2-ethyl-4-methyl-1,3-oxazole 111.14 528405 BXGC0009125 4-Ethyl-2-methyloxazole C6H9NO FLRAVPRRUDBVKJ-UHFFFAOYSA-N CCC1=COC(C)=N1 InChI=1S/C6H9NO/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3 4-ethyl-2-methyl-1,3-oxazole 111.14 525785 BXGC0009126 Myricetin 3-glucoside C21H20O13 FOHXFLPXBUAOJM-LIBJPBHASA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 480.38 5318606 50004202 CHEMBL1221722 BXGC0009127 Myricetin 3,3'-digalactoside C27H30O18 FEWRYXXFMHQZRI-UHFFFAOYSA-N OCC1OC(OC2=CC(=CC(O)=C2O)C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2 2-(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 642.52 14159396 BXGC0009128 Apigenin 7-[galactosyl-(1->4)-mannoside] C27H30O15 YONLJLRPNAUKHY-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)OC2CO)C(O)C(O)C1O InChI=1S/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2 7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 594.52 73840313 BXGC0009129 2-Methyl-4-propyloxazole C7H11NO RNLOKHYLXARFPN-UHFFFAOYSA-N CCCC1=COC(C)=N1 InChI=1S/C7H11NO/c1-3-4-7-5-9-6(2)8-7/h5H,3-4H2,1-2H3 2-methyl-4-propyl-1,3-oxazole 125.17 528406 BXGC0009130 4-Methyl-2-propyloxazole C7H11NO BUOGNIOVIYHMFO-UHFFFAOYSA-N CCCC1=NC(C)=CO1 InChI=1S/C7H11NO/c1-3-4-7-8-6(2)5-9-7/h5H,3-4H2,1-2H3 4-methyl-2-propyl-1,3-oxazole 125.17 528409 BXGC0009131 4-Butyl-2-methyloxazole C8H13NO WLQJVRMHBOMLBM-UHFFFAOYSA-N CCCCC1=COC(C)=N1 InChI=1S/C8H13NO/c1-3-4-5-8-6-10-7(2)9-8/h6H,3-5H2,1-2H3 4-butyl-2-methyl-1,3-oxazole 139.19 525783 BXGC0009132 2-Methyl-4-pentyloxazole C9H15NO ZXUCSFQOFMHELZ-UHFFFAOYSA-N CCCCCC1=COC(C)=N1 InChI=1S/C9H15NO/c1-3-4-5-6-9-7-11-8(2)10-9/h7H,3-6H2,1-2H3 2-methyl-4-pentyl-1,3-oxazole 153.22 525786 BXGC0009133 4-Methyl-2-pentyloxazole C9H15NO QPKLQTHGELMTTA-UHFFFAOYSA-N CCCCCC1=NC(C)=CO1 InChI=1S/C9H15NO/c1-3-4-5-6-9-10-8(2)7-11-9/h7H,3-6H2,1-2H3 4-methyl-2-pentyl-1,3-oxazole 153.22 525789 BXGC0009134 2-Ethyl-5-methyloxazole C6H9NO ADIDFXCLFPHHLE-UHFFFAOYSA-N CCC1=NC=C(C)O1 InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3 2-ethyl-5-methyl-1,3-oxazole 111.14 528403 BXGC0009135 5-Ethyl-2-methyloxazole C6H9NO KVHQALCDTOJIBP-UHFFFAOYSA-N CCC1=CN=C(C)O1 InChI=1S/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3 5-ethyl-2-methyl-1,3-oxazole 111.14 528407 BXGC0009136 2-Methyl-5-propyloxazole C7H11NO DDDRMAQEYHTVNK-UHFFFAOYSA-N CCCC1=CN=C(C)O1 InChI=1S/C7H11NO/c1-3-4-7-5-8-6(2)9-7/h5H,3-4H2,1-2H3 2-methyl-5-propyl-1,3-oxazole 125.17 529029 BXGC0009137 5-Methyl-2-propyloxazole C7H11NO NZRDFBNIWMSPHP-UHFFFAOYSA-N CCCC1=NC=C(C)O1 InChI=1S/C7H11NO/c1-3-4-7-8-5-6(2)9-7/h5H,3-4H2,1-2H3 5-methyl-2-propyl-1,3-oxazole 125.17 529034 BXGC0009138 5-Ethyl-4-methyloxazole C6H9NO ZLLASJMIAQWDJH-UHFFFAOYSA-N CCC1=C(C)N=CO1 InChI=1S/C6H9NO/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3 5-ethyl-4-methyl-1,3-oxazole 111.14 207286 BXGC0009139 4-Ethyl-5-pentyloxazole C10H17NO YDGSSDOFWZDPLT-UHFFFAOYSA-N CCCCCC1=C(CC)N=CO1 InChI=1S/C10H17NO/c1-3-5-6-7-10-9(4-2)11-8-12-10/h8H,3-7H2,1-2H3 4-ethyl-5-pentyl-1,3-oxazole 167.25 54303054 BXGC0009140 2-Ethyl-4,5-dimethyloxazole C7H11NO LCYOFVYHDBWYSI-UHFFFAOYSA-N CCC1=NC(C)=C(C)O1 InChI=1S/C7H11NO/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3 2-ethyl-4,5-dimethyl-1,3-oxazole 125.17 62069 BXGC0009141 4-Ethyl-2,5-dimethyloxazole C7H11NO YZZBROGKUWYQOL-UHFFFAOYSA-N CCC1=C(C)OC(C)=N1 InChI=1S/C7H11NO/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3 4-ethyl-2,5-dimethyl-1,3-oxazole 125.17 121694 BXGC0009142 5-Ethyl-2,4-dimethyloxazole C7H11NO XOOCKFZHDAFKNK-UHFFFAOYSA-N CCC1=C(C)N=C(C)O1 InChI=1S/C7H11NO/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3 5-ethyl-2,4-dimethyl-1,3-oxazole 125.17 525776 BXGC0009143 2,4-Dimethyl-5-propyloxazole C8H13NO PSGAPKDEFJWSNU-UHFFFAOYSA-N CCCC1=C(C)N=C(C)O1 InChI=1S/C8H13NO/c1-4-5-8-6(2)9-7(3)10-8/h4-5H2,1-3H3 2,4-dimethyl-5-propyl-1,3-oxazole 139.19 525774 BXGC0009144 4,5-Dimethyl-2-propyloxazole C8H13NO SDRFPOFMNGISHT-UHFFFAOYSA-N CCCC1=NC(C)=C(C)O1 InChI=1S/C8H13NO/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3 4,5-dimethyl-2-propyl-1,3-oxazole 139.19 104620 BXGC0009145 4,5-Dimethyl-2-(1-methylethyl)oxazole C8H13NO OHMVVHYBMWXHSY-UHFFFAOYSA-N CC(C)C1=NC(C)=C(C)O1 InChI=1S/C8H13NO/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3 4,5-dimethyl-2-(propan-2-yl)-1,3-oxazole 139.19 29644 BXGC0009146 2-Ethyl-4-methyl-5-propyloxazole C9H15NO FDMDJAGBUGUESB-UHFFFAOYSA-N CCCC1=C(C)N=C(CC)O1 InChI=1S/C9H15NO/c1-4-6-8-7(3)10-9(5-2)11-8/h4-6H2,1-3H3 2-ethyl-4-methyl-5-propyl-1,3-oxazole 153.22 525780 BXGC0009147 4-Ethyl-2-methyl-5-propyloxazole C9H15NO OJFZPFCEFJXLIK-UHFFFAOYSA-N CCCC1=C(CC)N=C(C)O1 InChI=1S/C9H15NO/c1-4-6-9-8(5-2)10-7(3)11-9/h4-6H2,1-3H3 4-ethyl-2-methyl-5-propyl-1,3-oxazole 153.22 525784 BXGC0009148 5-Ethyl-4-methyl-2-(1-methylethyl)oxazole C9H15NO IEYWMNYHQSDLRX-UHFFFAOYSA-N CCC1=C(C)N=C(O1)C(C)C InChI=1S/C9H15NO/c1-5-8-7(4)10-9(11-8)6(2)3/h6H,5H2,1-4H3 5-ethyl-4-methyl-2-(propan-2-yl)-1,3-oxazole 153.22 586570 BXGC0009149 2-Butyl-4,5-dimethyloxazole C9H15NO VAGMYBQNOAXNOV-UHFFFAOYSA-N CCCCC1=NC(C)=C(C)O1 InChI=1S/C9H15NO/c1-4-5-6-9-10-7(2)8(3)11-9/h4-6H2,1-3H3 2-butyl-4,5-dimethyl-1,3-oxazole 153.22 522807 BXGC0009150 5-Ethyl-2-methyl-4-propyloxazole C9H15NO UXLXRNTXKGMQEG-UHFFFAOYSA-N CCCC1=C(CC)OC(C)=N1 InChI=1S/C9H15NO/c1-4-6-8-9(5-2)11-7(3)10-8/h4-6H2,1-3H3 5-ethyl-2-methyl-4-propyl-1,3-oxazole 153.22 529033 BXGC0009151 4-Ethyl-5-methyl-2-(1-methylethyl)oxazole C9H15NO SGEREWZCOUDFEM-UHFFFAOYSA-N CCC1=C(C)OC(=N1)C(C)C InChI=1S/C9H15NO/c1-5-8-7(4)11-9(10-8)6(2)3/h6H,5H2,1-4H3 4-ethyl-5-methyl-2-(propan-2-yl)-1,3-oxazole 153.22 586689 BXGC0009152 4-Butyl-2,5-dimethyloxazole C9H15NO MRXQRKKZDKCDSE-UHFFFAOYSA-N CCCCC1=C(C)OC(C)=N1 InChI=1S/C9H15NO/c1-4-5-6-9-7(2)11-8(3)10-9/h4-6H2,1-3H3 4-butyl-2,5-dimethyl-1,3-oxazole 153.22 525777 BXGC0009153 2-Isobutyl-4,5-dimethyloxazole C9H15NO SNRVAFQIIFPYDR-UHFFFAOYSA-N CC(C)CC1=NC(C)=C(C)O1 InChI=1S/C9H15NO/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3 4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole 153.22 574068 BXGC0009154 2,4-Diethyl-5-propyloxazole C10H17NO NEZWJGLSYGBROR-UHFFFAOYSA-N CCCC1=C(CC)N=C(CC)O1 InChI=1S/C10H17NO/c1-4-7-9-8(5-2)11-10(6-3)12-9/h4-7H2,1-3H3 2,4-diethyl-5-propyl-1,3-oxazole 167.25 86003227 BXGC0009155 2-Butyl-5-ethyl-4-methyloxazole C10H17NO WNOQXIPJLNOPEB-UHFFFAOYSA-N CCCCC1=NC(C)=C(CC)O1 InChI=1S/C10H17NO/c1-4-6-7-10-11-8(3)9(5-2)12-10/h4-7H2,1-3H3 2-butyl-5-ethyl-4-methyl-1,3-oxazole 167.25 580388 BXGC0009156 5-Butyl-4-ethyl-2-methyloxazole C10H17NO PKLKOVRXISCXGF-UHFFFAOYSA-N CCCCC1=C(CC)N=C(C)O1 InChI=1S/C10H17NO/c1-4-6-7-10-9(5-2)11-8(3)12-10/h4-7H2,1-3H3 5-butyl-4-ethyl-2-methyl-1,3-oxazole 167.25 71414755 BXGC0009157 2-Butyl-4-ethyl-5-methyloxazole C10H17NO PGYVZKVDXNIABS-UHFFFAOYSA-N CCCCC1=NC(CC)=C(C)O1 InChI=1S/C10H17NO/c1-4-6-7-10-11-9(5-2)8(3)12-10/h4-7H2,1-3H3 2-butyl-4-ethyl-5-methyl-1,3-oxazole 167.25 580707 BXGC0009158 4,5-Dimethyl-2-pentyloxazole C10H17NO HLNGYNXFRKTMHQ-UHFFFAOYSA-N CCCCCC1=NC(C)=C(C)O1 InChI=1S/C10H17NO/c1-4-5-6-7-10-11-8(2)9(3)12-10/h4-7H2,1-3H3 4,5-dimethyl-2-pentyl-1,3-oxazole 167.25 525787 BXGC0009159 5-Ethyl-4-methyl-2-pentyloxazole C11H19NO CJVUTPBIHCDRQD-UHFFFAOYSA-N CCCCCC1=NC(C)=C(CC)O1 InChI=1S/C11H19NO/c1-4-6-7-8-11-12-9(3)10(5-2)13-11/h4-8H2,1-3H3 5-ethyl-4-methyl-2-pentyl-1,3-oxazole 181.27 525788 BXGC0009160 2-Butyl-4,5-diethyloxazole C11H19NO LVIUUUNWXOKYDD-UHFFFAOYSA-N CCCCC1=NC(CC)=C(CC)O1 InChI=1S/C11H19NO/c1-4-7-8-11-12-9(5-2)10(6-3)13-11/h4-8H2,1-3H3 2-butyl-4,5-diethyl-1,3-oxazole 181.27 525778 BXGC0009161 Nomilinic acid 17-glucoside C34H48O16 MUZNNCNJBAPYJF-UHFFFAOYSA-N CC(=O)OC(CC(O)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44) 5-[1-(acetyloxy)-2-carboxyethyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid 712.74 73066469 BXGC0009162 Ganodermic acid TQ C32H46O5 JVABUELIHJXLKP-RGVLZGJSSA-N CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C InChI=1S/C32H46O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11-12,14,19,24-25,27H,9-10,13,15-18H2,1-8H3,(H,35,36)/b20-11+ (2E)-6-[12-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid 510.7 14137643 BXGC0009163 2-Butyl-5-methyl-4-propyloxazole C11H19NO JIJACJIEHHDTAK-UHFFFAOYSA-N CCCCC1=NC(CCC)=C(C)O1 InChI=1S/C11H19NO/c1-4-6-8-11-12-10(7-5-2)9(3)13-11/h4-8H2,1-3H3 2-butyl-5-methyl-4-propyl-1,3-oxazole 181.27 525779 BXGC0009164 2-Hexyl-4,5-dimethyloxazole C11H19NO KNPWGHJHGHEJLW-UHFFFAOYSA-N CCCCCCC1=NC(C)=C(C)O1 InChI=1S/C11H19NO/c1-4-5-6-7-8-11-12-9(2)10(3)13-11/h4-8H2,1-3H3 2-hexyl-4,5-dimethyl-1,3-oxazole 181.27 525781 BXGC0009165 2,5-Dibutyl-4-methyloxazole C12H21NO GJYCWEFBUWYVBX-UHFFFAOYSA-N CCCCC1=NC(C)=C(CCCC)O1 InChI=1S/C12H21NO/c1-4-6-8-11-10(3)13-12(14-11)9-7-5-2/h4-9H2,1-3H3 2,5-dibutyl-4-methyl-1,3-oxazole 195.3 71409403 BXGC0009166 5-Ethyl-2-hexyl-4-methyloxazole C12H21NO GMYPXSDTCUYNAF-UHFFFAOYSA-N CCCCCCC1=NC(C)=C(CC)O1 InChI=1S/C12H21NO/c1-4-6-7-8-9-12-13-10(3)11(5-2)14-12/h4-9H2,1-3H3 5-ethyl-2-hexyl-4-methyl-1,3-oxazole 195.3 525782 BXGC0009167 Madlongiside C C35H56O10 LHEBDLOFQQYJHH-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1)C(=O)OC1OCC(O)C(O)C1O InChI=1S/C35H56O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-28,36-42H,8-17H2,1-6H3 3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 636.81 73814006 BXGC0009168 Madlongiside D C41H66O14 XOBTZVANUMVPCS-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C2(C)CC3)C(O)C(O)C1O InChI=1S/C41H66O14/c1-19-26(46)28(48)29(49)33(53-19)54-30-27(47)24(45)17-52-34(30)55-35(51)41-12-10-36(2,3)14-21(41)20-8-9-25-37(4)15-23(44)32(50)38(5,18-42)31(37)22(43)16-40(25,7)39(20,6)11-13-41/h8,19,21-34,42-50H,9-18H2,1-7H3 4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 782.95 73814007 BXGC0009169 2,6,10,10-Tetramethyl-1-oxaspiro[4.5]decan-6-ol C13H24O2 LJOISVFAMDWVFA-UHFFFAOYSA-N CC1CCC2(O1)C(C)(C)CCCC2(C)O InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3 2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol 212.33 65428 BXGC0009170 18-Dehydroursolic acid 3-arabinoside C35H54O7 GCGPCEUHJCFZIV-DRQOBSTJSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)C2=C1C)C(O)=O InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23?,24?,25+,27+,28-,29+,32+,33-,34-,35+/m1/s (2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid 586.8 131752251 BXGC0009171 28-Glucosylsiaresinolate 3-arabinoside C41H66O13 SLQHZBXUSQZYTB-ZABDJLAHSA-N [H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+ (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a 766.95 131752252 BXGC0009172 Tragopogonsaponin A C36H56O10 AJLARCXOASFHQQ-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H56O10/c1-31(2)14-15-36(30(43)44)19(16-31)18-8-9-21-33(5)12-11-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)32(3,4)20(33)10-13-34(21,6)35(18,7)17-22(36)37/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44) 6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 648.82 3846150 BXGC0009173 Tragopogonsaponin B C50H70O16 WXQNYXVJRJEBPT-XLRBPNDWSA-N O[C@@H]1CO[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O InChI=1S/C50H70O16/c1-45(2)20-21-50(44(61)66-43-40(35(55)29(52)24-62-43)64-34(54)15-10-25-8-11-26(51)12-9-25)28(22-45)27-13-14-31-47(5)18-17-33(63-42-38(58)36(56)37(57)39(65-42)41(59)60)46(3,4)30(47)16-19-48(31,6)49(27,7)23-32(50)53/h8-13,15,28-33,35-40,4 (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosa 927.08 131752253 BXGC0009174 Tragopogonsaponin C C51H72O17 CQLXSSXKONOTMU-MTTIROAVSA-N COC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)=CC=C1O InChI=1S/C51H72O17/c1-46(2)19-20-51(45(62)68-44-41(36(56)29(53)24-64-44)66-35(55)14-10-25-9-12-28(52)30(21-25)63-8)27(22-46)26-11-13-32-48(5)17-16-34(65-43-39(59)37(57)38(58)40(67-43)42(60)61)47(3,4)31(48)15-18-49(32,6)50(26,7)23-33(51)54/h9-12,14,21,27,2 (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a 957.11 131752254 BXGC0009175 Artomunoxanthentrione C26H20O7 HYOUKKTWDGSFHB-UHFFFAOYSA-N COC1=CC(=O)C2=C3OC4=C(C(O)=CC5=C4C=CC(C)(C)O5)C(=O)C3=CC(C(C)=C)=C2C1=O InChI=1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3 11-hydroxy-19-methoxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.03,12.0?,?.01?,22]docosa-1(22),3(12),4(9),5,10,14,16,19-octaene-13,18,21-trione 444.43 15725888 BXGC0009176 (2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol C28H46O3 RVWGLBNUTMYAOL-LJJGXUKZSA-N CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7+/t18-,19+,20?,21+,22?,24-,25-,26+,27-,28+/m0/s1 (1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-ene-1,4,5-triol 430.66 131752255 BXGC0009177 Tragopogonsaponin D C57H82O22 VPRXKSGJJTXNTG-RJSZDJEZSA-N OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)O[C@@H]3[C@@H](O)[C@H](O)COC3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C=C2OC)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-50-46(38(62)29(59)25-73-50)77-37(61)14-10-26-9-12-30(31(21-26)72-8)74-48-43(67)40(64)39(63)32(24-58)75-48)28(22-52)27-11-13-34-54(5)17-16-36(76-49-44(68)41(65)42(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6) (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-hept 1119.25 BXGC0009178 Tragopogonsaponin E C57H82O22 VPRXKSGJJTXNTG-IILVBNMYSA-N OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3OC(=O)[C@]34CCC(C)(C)C[C@@]3([H])C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)C=C2OC)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C57H82O22/c1-52(2)19-20-57(51(71)79-50-46(38(62)29(59)25-73-50)77-37(61)14-10-26-9-12-30(31(21-26)72-8)74-48-43(67)40(64)39(63)32(24-58)75-48)28(22-52)27-11-13-34-54(5)17-16-36(76-49-44(68)41(65)42(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6) (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-h 1119.25 131752256 BXGC0009179 Glyceollidin II C20H20O5 TUXXPRXOVFCNPC-UHFFFAOYSA-N CC(C)=CCC1=CC2=C(OCC3(O)C2OC2=C3C=CC(O)=C2)C=C1O InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3 4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol 340.37 85206973 BXGC0009180 2',5-Dihydroxy-4',7-dimethoxyisoflavone C17H14O6 FFQUCBRHHMKGND-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(OC)=C2)C1=O InChI=1S/C17H14O6/c1-21-9-3-4-11(13(18)5-9)12-8-23-15-7-10(22-2)6-14(19)16(15)17(12)20/h3-8,18-19H,1-2H3 5-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one 314.29 53796934 BXGC0009181 Tragopogonsaponin F C56H80O21 QZHICJNADLHUTJ-XNTDXEJSSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C56H80O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28, 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b- 1089.22 14827916 BXGC0009182 3'-(gamma,gamma-Dimethylallyl)genistein C20H18O5 SWDSVBNAMCDHTF-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C20H18O5/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24/h3,5-10,21-23H,4H2,1-2H3 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-chromen-4-one 338.35 5494866 CHEMBL464460 BXGC0009183 Aureol C15H8O6 WIRRQLQRDSREEG-UHFFFAOYSA-N OC1=CC2=C(C=C1)C1=C(O2)C2=C(O)C=C(O)C=C2OC1=O InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-14-12(8)15(19)21-11-5-7(17)3-9(18)13(11)14/h1-5,16-18H 3,5,14-trihydroxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one 284.22 5491648 BXGC0009184 Phaseol C20H16O5 FRXPSBUCIWPZMH-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC2=C1OC(=O)C1=C2OC2=C1C=CC(O)=C2 InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-18(12)25-20(23)17-13-6-4-11(21)9-16(13)24-19(14)17/h3-4,6-9,21-22H,5H2,1-2H3 5,14-dihydroxy-6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one 336.34 44257530 CHEMBL2437362 BXGC0009185 Tragopogonsaponin G C56H82O21 GDOFBGFEZUPKAG-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)CCC1=CC=C(O)C=C1 InChI=1S/C56H82O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28, 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahyd 1091.24 14827922 BXGC0009186 Tragopogonsaponin J C57H84O22 KGBRFKGPHZOVCQ-UHFFFAOYSA-N COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O InChI=1S/C57H84O22/c1-52(2)19-20-57(51(71)79-50-46(76-37(62)14-10-26-9-12-29(59)31(21-26)72-8)44(30(60)25-73-50)77-48-42(67)39(64)38(63)32(24-58)74-48)28(22-52)27-11-13-34-54(5)17-16-36(75-49-43(68)40(65)41(66)45(78-49)47(69)70)53(3,4)33(54)15-18-55(34,6) 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14 1121.26 14827928 BXGC0009187 Tragopogonsaponin K C50H72O15 MTYGCVPOKVNXNH-XNTDXEJSSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C50H72O15/c1-45(2)20-21-50(29(22-45)28-13-14-33-47(5)18-17-34(54)46(3,4)32(47)16-19-48(33,6)49(28,7)23-35(50)55)44(60)65-43-41(63-36(56)15-10-26-8-11-27(52)12-9-26)40(30(53)25-61-43)64-42-39(59)38(58)37(57)31(24-51)62-42/h8-13,15,29-35,37-43,51-5 5-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 913.1 14827932 BXGC0009188 Tragopogonsaponin L C50H74O15 CCLLWPLSBGBSKT-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)CCC1=CC=C(O)C=C1 InChI=1S/C50H74O15/c1-45(2)20-21-50(29(22-45)28-13-14-33-47(5)18-17-34(54)46(3,4)32(47)16-19-48(33,6)49(28,7)23-35(50)55)44(60)65-43-41(63-36(56)15-10-26-8-11-27(52)12-9-26)40(30(53)25-61-43)64-42-39(59)38(58)37(57)31(24-51)62-42/h8-9,11-13,29-35,37-43,51 5-hydroxy-3-{[3-(4-hydroxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 915.11 14827934 BXGC0009189 Quercetin 3-xyloside C20H18O11 BDCDNTVZSILEOY-WNJKXWAASA-N OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15+,17-,20+/m1/s1 3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 434.35 5321278 BXGC0009190 Quercetin 7-xyloside C20H18O11 RRZGGCNIIVPLCJ-UHFFFAOYSA-N OC1COC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C20H18O11/c21-9-2-1-7(3-10(9)22)19-17(27)16(26)14-11(23)4-8(5-13(14)31-19)30-20-18(28)15(25)12(24)6-29-20/h1-5,12,15,18,20-25,27-28H,6H2 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 434.35 74978193 BXGC0009191 Quercetin 3-[rhamnosyl-(1->2)-alpha-L-arabinopyranoside] C26H28O15 IKTXLMAFUIXYTI-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C26H28O15/c1-8-17(32)20(35)21(36)25(38-8)41-24-18(33)14(31)7-37-26(24)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3 3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 580.49 73829996 BXGC0009192 Tragopogonsaponin M C51H76O16 ZIEJINKTIDWSTF-UHFFFAOYSA-N COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1O InChI=1S/C51H76O16/c1-46(2)19-20-51(28(22-46)27-11-13-34-48(5)17-16-35(55)47(3,4)33(48)15-18-49(34,6)50(27,7)23-36(51)56)45(61)67-44-42(65-37(57)14-10-26-9-12-29(53)31(21-26)62-8)41(30(54)25-63-44)66-43-40(60)39(59)38(58)32(24-52)64-43/h9,11-12,21,28,30,3 5-hydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 945.14 14827936 BXGC0009193 Tragopogonsaponin N C62H90O26 OAGSYWJOJWVKBS-XNTDXEJSSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C62H90O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11- 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a, 1251.36 14827938 BXGC0009194 Quercetin 3-glucuronide C21H18O13 DUBCCGAQYVUYEU-UHFFFAOYSA-N OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 478.36 12004528 CHEMBL1506682 BXGC0009195 Tragopogonsaponin O C62H92O26 QWZSYOUUCSCLRQ-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C62H92O26/c1-57(2)20-21-62(30(22-57)29-13-14-35-59(5)18-17-37(84-54-47(76)43(72)44(73)49(87-54)51(77)78)58(3,4)34(59)16-19-60(35,6)61(29,7)23-36(62)66)56(79)88-55-50(48(31(65)26-80-55)86-53-46(75)42(71)40(69)33(25-64)83-53)85-38(67)15-10-27-8-11- 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6 1253.38 14827942 BXGC0009196 Quercetin 4'-glucoside C21H20O12 OIUBYZLTFSLSBY-HMGRVEAOSA-N OC[C@H]1O[C@@H](OC2=CC=C(C=C2O)C2=C(O)C(=O)C3=C(O2)C=C(O)C=C3O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 3,5,7-trihydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 464.38 5320844 50362884 CHEMBL402947 BXGC0009197 Quercetin 3-neohesperidoside C27H30O16 FYBMGZSDYDNBFX-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 610.52 14034827 BXGC0009198 Quercetin 7-rutinoside C27H30O16 IVTMALDHFAHOGL-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(OC4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-21,23-24,26-32,34-38H,7H2,1H3 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 610.52 74978200 BXGC0009199 Quercetin 3-(4-glucosylrhamnoside) C27H30O16 CAENGMLSMONNBU-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3 3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 610.52 BXGC0009200 Quercetin 3-(2G-rhamnosylgentiobioside) C33H40O21 NRTALHZHXXNSOY-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(COC3OC(CO)C(O)C(O)C3O)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O21/c1-9-19(39)23(43)27(47)32(49-9)54-30-25(45)21(41)17(8-48-31-26(46)24(44)20(40)16(7-34)51-31)52-33(30)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3 3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 772.66 14309751 BXGC0009201 Quercetin 3-(2G-glucosylgentiobioside) C33H40O22 QSUCYXFFQLQGKE-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-8-17-21(42)25(46)30(55-32-27(48)24(45)20(41)16(7-35)52-32)33(53-17)54-29-22(43)18-13(39)4-10(36)5-14(18)50-28(29)9-1-2-11(37)12(38)3-9/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 788.66 74978164 BXGC0009202 Quercetin 3-[p-coumaroyl-(->6)-glucosyl-(1->2)-glucosyl-(1->2)-glucoside] C42H46O24 FMSINIOOEFEVRZ-FPYGCLRLSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C42H46O24/c43-12-23-29(52)34(57)39(41(61-23)64-37-31(54)27-21(49)10-18(46)11-22(27)60-36(37)16-4-7-19(47)20(48)9-16)66-42-38(33(56)28(51)24(13-44)62-42)65-40-35(58)32(55)30(53)25(63-40)14-59-26(50)8-3-15-1-5-17(45)6-2-15/h1-11,23-25,28-30,32-35,3 [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 934.8 131752257 BXGC0009203 Tragopogonsaponin Q C56H82O20 FHXCKSCAVVICTO-XNTDXEJSSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C56H82O20/c1-51(2)20-21-56(30(22-51)29-13-14-35-53(5)18-17-36(60)52(3,4)34(53)16-19-54(35,6)55(29,7)23-37(56)61)50(69)76-49-46(45(31(59)26-70-49)75-48-44(68)42(66)40(64)33(25-58)73-48)74-38(62)15-10-27-8-11-28(12-9-27)71-47-43(67)41(65)39(63)32(2 5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13 1075.24 14827948 BXGC0009204 Tragopogonsaponin R C63H94O27 HZIXJRZPQXXBJB-UHFFFAOYSA-N COC1=CC(CCC(=O)OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)=CC=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C63H94O27/c1-58(2)19-20-63(29(22-58)28-11-13-36-60(5)17-16-38(86-55-48(77)44(73)45(74)50(89-55)52(78)79)59(3,4)35(60)15-18-61(36,6)62(28,7)23-37(63)67)57(80)90-56-51(49(30(66)26-82-56)88-54-47(76)43(72)41(70)34(25-65)85-54)87-39(68)14-10-27-9-12- 3,4,5-trihydroxy-6-[(8-hydroxy-8a-{[(5-hydroxy-3-{[3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4 1283.4 14827950 BXGC0009205 Ergosterol peroxide C28H44O3 VXOZCESVZIRHCJ-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(O)CC33OOC21C=C3 InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+ 5-[(3E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,?.02,?.01?,1?]nonadec-18-en-13-ol 428.65 5379713 BXGC0009206 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid C13H14N2O2 ZUPHXNBLQCSEIA-UHFFFAOYSA-N CC1NC(CC2=C1NC1=CC=CC=C21)C(O)=O InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid 230.26 73530 CHEMBL491388 BXGC0009207 Tetramethylquercetin C19H18O7 HHGPYJLEJGNWJA-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=C(OC)C(OC)=C1 InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one 358.34 5352005 50338974 CHEMBL77966 BXGC0009208 Epicatechin 3-glucoside C21H24O11 YOVYWMDLYSJYPO-UHFFFAOYSA-N OCC1OC(OC2CC3=C(OC2C2=CC(O)=C(O)C=C2)C=C(O)C=C3O)C(O)C(O)C1O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 452.41 14104301 BXGC0009209 Epicatechin 3-gallate C22H18O10 LSHVYAFMTMFKBA-TZIWHRDSSA-N OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 442.38 107905 50153015 CHEMBL36327 BXGC0009210 Epicatechin 3-(3-methylgallate) C23H20O10 XGTBMCGGGJLOPS-IFMALSPDSA-N COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate 456.4 467296 50296236 CHEMBL158521 BXGC0009211 Catechin 3'-glucoside C21H24O11 ZZTOVZGFHZQEAT-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3CC2O)C(O)C(O)C1O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-3-8(1-2-11(15)24)20-13(26)6-10-12(25)4-9(23)5-14(10)30-20/h1-5,13,16-29H,6-7H2 2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 452.41 73813317 BXGC0009212 Catechin 7-gallate C22H18O10 WKIHBIBUCQPPBY-UHFFFAOYSA-N OC1CC2=C(O)C=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2OC1C1=CC(O)=C(O)C=C1 InChI=1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl 3,4,5-trihydroxybenzoate 442.37 74490567 BXGC0009213 Catechin 5-glucoside C21H24O11 ZESJTWVSXGZYTD-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=CC3=C2CC(O)C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2 2-{[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 452.41 14345560 BXGC0009214 Catechin 7-glucoside C21H24O11 VLFIBROLAXKPQK-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2 2-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 452.41 14282767 BXGC0009215 Catechin 3',4'-diglucoside C27H34O16 WEXDMQBFSBEMLP-UHFFFAOYSA-N OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C=C(C=C2)C2OC3=CC(O)=CC(O)=C3CC2O)C(O)C(O)C1O InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-14-2-1-9(25-13(32)6-11-12(31)4-10(30)5-15(11)39-25)3-16(14)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2 2-[3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 614.55 73813320 BXGC0009216 Catechin 3',5-diglucoside C27H34O16 LCSWUKTXJWVVJX-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=CC3=C2CC(O)C(O3)C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-13(32)25(39-14)9-1-2-12(31)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,13,17-38H,6-8H2 2-{[3,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 614.55 73813318 BXGC0009217 Catechin 3',7-diglucoside C27H34O16 QTRNMQGMJVCPJM-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3CC(O)C(OC3=C2)C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-14(32)25(40-15(11)5-10)9-1-2-12(30)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,14,17-38H,6-8H2 2-{[3,5-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 614.55 73813319 BXGC0009218 (??)-3',4'-Methylenedioxy-5,7-dimethylepicatechin C18H18O6 MMKQEVQTCAAXTI-UHFFFAOYSA-N COC1=CC(OC)=C2CC(O)C(OC2=C1)C1=CC2=C(OCO2)C=C1 InChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3 2-(2H-1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol 330.33 71307295 BXGC0009219 (24R)-5b,8b-Epidioxyergosta-6,22E-dien-3b-ol 3-glucoside C34H54O8 CKJZKFPVVUQBMB-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C3(C)CCC(CC33OOC21C=C3)OC1OC(CO)C(O)C(O)C1O InChI=1S/C34H54O8/c1-19(2)20(3)7-8-21(4)23-9-10-25-31(23,5)13-12-26-32(6)14-11-22(17-33(32)15-16-34(25,26)42-41-33)39-30-29(38)28(37)27(36)24(18-35)40-30/h7-8,15-16,19-30,35-38H,9-14,17-18H2,1-6H3/b8-7+ 2-({5-[(3E)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,?.02,?.01?,1?]nonadec-18-en-13-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 590.79 56673984 BXGC0009220 Quercetin 3-rutinoside 7-galactoside C33H40O21 SPUFXPFDJYNCFD-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 772.66 13942388 BXGC0009221 Quercetin 3-rutinoside 4'-glucoside C33H40O21 VLWGTVNAOQPEJO-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-11(35)6-15(18)50-29(30)10-2-3-14(12(36)4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3 5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 772.66 BXGC0009222 Quercetin 3-rutinoside 3',7-diglucoside C39H50O26 OMIUWTZERGHBER-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C39H50O26/c1-10-21(44)26(49)30(53)36(58-10)57-9-19-24(47)29(52)33(56)39(64-19)65-35-25(48)20-14(43)5-12(59-37-31(54)27(50)22(45)17(7-40)62-37)6-16(20)60-34(35)11-2-3-13(42)15(4-11)61-38-32(55)28(51)23(46)18(8-41)63-38/h2-6,10,17-19,21-24,26-33,36 5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 934.8 74978176 BXGC0009223 Quercetin 3-(2G-rhamnosylrutinoside) C33H40O20 HKNBJSRIYRDSLB-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3 3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 756.66 14299117 BXGC0009224 Quercetin 3-(2G-glucosylrutinoside) C33H40O21 MNMUPTOJETVJCW-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(49-9)48-8-17-21(41)25(45)30(54-32-27(47)24(44)20(40)16(7-34)51-32)33(52-17)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 772.66 74978165 BXGC0009225 xi-2-Hydroxyphloretic acid C9H10O4 JVGVDSSUAVXRDY-UHFFFAOYSA-N OC(CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) 2-hydroxy-3-(4-hydroxyphenyl)propanoic acid 182.17 9378 CHEMBL1162489 BXGC0009226 Actinidic acid C30H46O5 FFMVHFPLIIYYNC-UHFFFAOYSA-N CC1C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CCC1=C)C(O)=O InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35) 10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 486.68 23132228 BXGC0009227 Pisumflavonoside II C48H56O29 CSCMWYBIYIPMJK-FPYGCLRLSA-N OCC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O InChI=1S/C48H56O29/c49-12-24-30(57)35(62)39(66)45(71-24)69-19-10-22(55)29-23(11-19)70-41(17-4-7-20(53)21(54)9-17)42(34(29)61)75-47-44(38(65)32(59)25(13-50)72-47)77-48-43(37(64)31(58)26(14-51)73-48)76-46-40(67)36(63)33(60)27(74-46)15-68-28(56)8-3-16-1-5-18 [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E 1096.94 131752258 BXGC0009228 Procyanidin dimer B1 3-gallate C37H30O16 BXWABJPTCUDBMM-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C(C3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2OC1C1=CC=C(O)C(O)=C1 InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 730.62 12795889 BXGC0009229 Procyanidin dimer B2 3'-gallate C37H30O16 VLFKNLZNDSEVBZ-UHFFFAOYSA-N OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C=C(O)C2=C1OC(C(C2)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 730.62 15593122 BXGC0009230 Proanthocyanidin B2 3,3'-digallate C44H34O20 KTLUHRSHFRODPS-RIQPQZJCSA-N OC1=CC(O)=C2[C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1)C1=C2O[C@@H]([C@@H](CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-5 (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 882.73 124016 50423642 CHEMBL39504 BXGC0009231 ent-Epicatechin-(4alpha->8)-catechin C30H26O12 XFZJEEAOWLFHDH-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2OC1C1=CC=C(O)C(O)=C1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.52 130556 CHEMBL1253314 BXGC0009232 Urodiolenone C15H24O3 DJPISZPEZJGKKI-UHFFFAOYSA-N CC1CC(=O)C=C2CCC(CC12C)C(C)(O)CO InChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3 6-(1,2-dihydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 252.35 15601437 BXGC0009233 Eujambolin C24H24O13 SQTSPIMCWRYNFT-UHFFFAOYSA-N COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3 6-{[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate 520.44 74095102 BXGC0009234 Cyanidin 3-(4-acetylglucoside) C23H23O12 WCYSXTJZNKVDKY-UHFFFAOYSA-O CC(=O)OC1C(CO)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C23H22O12/c1-9(25)32-22-18(8-24)35-23(20(31)19(22)30)34-17-7-12-14(28)5-11(26)6-16(12)33-21(17)10-2-3-13(27)15(29)4-10/h2-7,18-20,22-24,30-31H,8H2,1H3,(H3-,26,27,28,29)/p+1 3-{[5-(acetyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 491.42 74976937 BXGC0009235 Cyanidin 3-arabinoside C20H19O10 SBBFXSBQYRSIPP-GNBUJSLZSA-O OC[C@@H]1O[C@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18+,20-/m0/s1 3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 419.36 131752259 BXGC0009236 Cyanidin 3,3',5-triglucoside C33H41O21 ZOEXTKFPTHFWDY-UHFFFAOYSA-O OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4O)C=C23)C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)49-15-5-11(37)4-14-12(15)6-17(51-33-29(47)26(44)23(41)20(9-36)54-33)30(48-14)10-1-2-13(38)16(3-10)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6,18-29,31-36,39-47H,7-9H2,(H-,37,38)/p+1 7-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1?f?-chromen-1-ylium 773.67 4481465 BXGC0009237 Cyanidin 3-(6''-malonylglucoside) C24H23O14 ROQLTZUOXIQBDO-UHFFFAOYSA-O OC1C(COC(=O)CC(O)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1 3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 535.43 10143380 BXGC0009238 Cyanidin 3-rhamnoside C21H21O10 USWXMMRFOWNEOR-UHFFFAOYSA-O CC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-8,17-19,21,26-28H,1H3,(H3-,22,23,24,25)/p+1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1?f?-chromen-1-ylium 433.39 72812405 BXGC0009239 Cyanidin 3-[6-(6-sinapylglucosyl)-2-xylosylgalactoside] C43H49O24 LWQKGKRDBZVYNE-DBWHLQOESA-O [H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(C[O+]=C(O)C=CC4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C43H48O24/c1-58-25-7-16(8-26(59-2)32(25)51)3-6-30(49)60-14-28-33(52)35(54)38(57)41(65-28)62-15-29-34(53)36(55)40(67-42-37(56)31(50)23(48)13-61-42)43(66-29)64-27-12-19-21(46)10-18(44)11-24(19)63-39(27)17-4-5-20(45)22(47)9-17/h3-12,23,28-29,31,33-3 {[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3,5-dimethox 949.84 71587512 BXGC0009240 Cyanidin 3-sambubioside C26H29O15 ZPPQIOUITZSYAO-UHFFFAOYSA-O OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 581.5 74976920 BXGC0009241 Cyanidin 3-galactoside C21H21O11 RKWHWFONKJEUEF-WVXKDWSHSA-O OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 449.38 441699 CHEMBL1197952 BXGC0009242 Cyanidin 7-glucoside C21H21O11 WCZDQPXNBJTKPI-UHFFFAOYSA-O OCC1OC(OC2=CC(O)=C3C=C(O)C(=[O+]C3=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 449.38 131752260 BXGC0009243 Cyanidin 3-(disinapoylsophoroside) 5-glucoside C55H61O29 OMKHCRCKDGASQY-SYFUIQBDSA-O COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC(O)=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O InChI=1S/C55H60O29/c1-72-31-11-22(12-32(73-2)41(31)62)5-9-39(60)76-20-37-44(65)47(68)50(71)54(82-37)84-52-48(69)45(66)38(21-77-40(61)10-6-23-13-33(74-3)42(63)34(14-23)75-4)83-55(52)80-35-18-26-29(78-51(35)24-7-8-27(58)28(59)15-24)16-25(57)17-30(26)79-53-4 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyph 1186.06 131752261 BXGC0009244 Cyanidin 3-sambubioside 5-glucoside C32H39O20 OLBLWNPOURNBCY-UHFFFAOYSA-O OCC1OC(OC2=C3C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6,15,19-27,29-34,38-45H,7-9H2,(H2-,35,36,37)/p+1 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 743.64 74976933 BXGC0009245 Cyanidin 3-(malonylsophoroside) 5-glucoside C36H43O24 ASCBTZBIOSPIRQ-DTYOCLMRSA-O OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2OC2=CC3=C(C=C(O)C=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C36H42O24/c37-8-19-24(45)27(48)30(51)34(57-19)55-17-5-12(39)4-16-13(17)6-18(32(54-16)11-1-2-14(40)15(41)3-11)56-36-33(60-35-31(52)28(49)25(46)20(9-38)58-35)29(50)26(47)21(59-36)10-53-23(44)7-22(42)43/h1-6,19-21,24-31,33-38,45-52H,7-10H2,(H3-,39,4 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy} 859.71 126455742 BXGC0009246 Hyacinthin C30H27O13 QAOBEOXFSUJDJL-FPYGCLRLSA-O OC1C(C\[O+]=C(/O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/b8-3+ (1Z)-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl][(2E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium 595.53 BXGC0009247 Cyanidin 3-(6-caffeoylglucoside) 5-glucoside C36H37O19 VPWIBNQGHJUEJI-UHFFFAOYSA-O OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC(O)=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)35(54-25)52-23-10-16(38)9-22-17(23)11-24(34(51-22)15-3-5-19(40)21(42)8-15)53-36-33(49)31(47)29(45)26(55-36)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43 2-(3,4-dihydroxyphenyl)-3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 773.67 14655733 BXGC0009248 Cyanidin 3-xyloside C20H19O10 SBBFXSBQYRSIPP-AJYBTWMASA-O [H][C@]1(CO)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17+,18-,20-/m1/s1 3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 419.36 87948385 BXGC0009249 Cyananin C16H10Cl2N2O5 CGVKNDAEXKLQAY-UHFFFAOYSA-N OC1(CC(=O)C2=CC(=CC=C2)[N+]([O-])=O)C(=O)NC2=C(Cl)C=C(Cl)C=C12 InChI=1S/C16H10Cl2N2O5/c17-9-5-11-14(12(18)6-9)19-15(22)16(11,23)7-13(21)8-2-1-3-10(4-8)20(24)25/h1-6,23H,7H2,(H,19,22) 5,7-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one 381.17 366721 CHEMBL2001717 BXGC0009250 Cyanidin 3,3'-diglucoside C27H31O16 MNKUMWVPHXPSLS-UHFFFAOYSA-O OCC1OC(OC2=C(O)C=CC(=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C3C(O)=CC(O)=CC3=[O+]2)C(O)C(O)C1O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-3-9(1-2-12(15)31)25-16(6-11-13(32)4-10(30)5-14(11)39-25)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1 5,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 611.53 74976930 BXGC0009251 Cyanidin 3-(6''-ferulylglucoside) 5-glucoside C37H39O19 NDRLBVWGLKJENX-UHFFFAOYSA-O COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)=C1 InChI=1S/C37H38O19/c1-50-24-8-15(2-5-20(24)41)3-7-28(43)51-14-27-30(45)32(47)34(49)37(56-27)54-25-12-18-22(52-35(25)16-4-6-19(40)21(42)9-16)10-17(39)11-23(18)53-36-33(48)31(46)29(44)26(13-38)55-36/h2-12,26-27,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,4 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 787.69 131752264 BXGC0009252 Cyanidin 3-(2G-glucosylrutinoside) C33H41O20 MSUVUDCULKNUJL-UHFFFAOYSA-O CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 757.67 56671053 BXGC0009253 Cyanidin 7-arabinoside C20H19O10 ITSUAAYFFATPLH-UHFFFAOYSA-O OC1COC(\[O+]=C2/C=C(O)C3=CC(O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C20H18O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-6,15,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1 [(7E)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7H-chromen-7-ylidene](3,4,5-trihydroxyoxan-2-yl)oxidanium 419.36 131752265 BXGC0009254 Cyanidin 4'-glucoside C21H21O11 CSNMEDJMOXSNRZ-UHFFFAOYSA-O OCC1OC(OC2=C(O)C=C(C=C2)C2=C(O)C=C3C(O)=CC(O)=CC3=[O+]2)C(O)C(O)C1O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1 3,5,7-trihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1?f?-chromen-1-ylium 449.38 73981555 BXGC0009255 Cyanidin 3,4'-diglucoside C27H31O16 RNNDUDNKXCUQFJ-UHFFFAOYSA-O OCC1OC(OC2=C(O)C=C(C=C2)C2=C(OC3OC(CO)C(O)C(O)C3O)C=C3C(O)=CC(O)=CC3=[O+]2)C(O)C(O)C1O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-14-2-1-9(3-13(14)32)25-16(6-11-12(31)4-10(30)5-15(11)39-25)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1 5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 611.53 74976931 BXGC0009256 Cyanidin 3-(diferuloylsophoroside) 5-glucoside C17H26N2O XVOGXJDOZKYLGW-UHFFFAOYSA-N CCC1=C(C)NC2=C1C(=O)C(CN1CCCCC1)CC2 InChI=1S/C17H26N2O/c1-3-14-12(2)18-15-8-7-13(17(20)16(14)15)11-19-9-5-4-6-10-19/h13,18H,3-11H2,1-2H3 3-ethyl-2-methyl-5-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one 274.4 31509 BXGC0009257 Cyanidin 3-(caffeoylglucoside) C30H27O14 RTVUMLBJQCCROY-RYHKZSCWSA-O [H]C1(C[O+]=C(O)C=CC2=CC(O)=C(O)C=C2)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=O)C3=C2)C2=CC(O)=C(O)C=C2)C([H])(O)C([H])(O)[C@]1([H])O InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t24?,26-,27?,28?,30-/m1/s1 [3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]({[(3S,6S)-6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl})oxidanium 611.53 44256745 BXGC0009258 Cyanidin 3-rhamnoside 5-glucoside C27H31O15 MVXCPXSXBRABAU-UHFFFAOYSA-O CC1OC(OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(38-9)41-17-7-12-15(39-25(17)10-2-3-13(30)14(31)4-10)5-11(29)6-16(12)40-27-24(37)22(35)20(33)18(8-28)42-27/h2-7,9,18-24,26-28,32-37H,8H2,1H3,(H2-,29,30,31)/p+1 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1?f?-chromen-1-ylium 595.53 131752266 BXGC0009259 Cyanidin 3-(2G-xylosylrutinoside) C32H39O19 ZSWXIMXLLJRVFT-UHFFFAOYSA-O CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H38O19/c1-10-21(38)24(41)27(44)30(47-10)46-9-20-23(40)25(42)29(51-31-26(43)22(39)17(37)8-45-31)32(50-20)49-19-7-13-15(35)5-12(33)6-18(13)48-28(19)11-2-3-14(34)16(36)4-11/h2-7,10,17,20-27,29-32,37-44H,8-9H2,1H3,(H3-,33,34,35,36)/p+1 3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 727.64 74976932 BXGC0009260 Cyanidin 3-sophorotrioside C33H41O21 GXPKGBAKQQAADF-UHFFFAOYSA-O OCC1OC(OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(O)C5=C4)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c34-7-18-21(41)24(44)27(47)31(50-18)53-30-26(46)23(43)20(9-36)52-33(30)54-29-25(45)22(42)19(8-35)51-32(29)49-17-6-12-14(39)4-11(37)5-16(12)48-28(17)10-1-2-13(38)15(40)3-10/h1-6,18-27,29-36,41-47H,7-9H2,(H3-,37,38,39,40)/p+1 3-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 773.67 131752267 BXGC0009261 Cyanidin 3-laminaribioside C27H31O16 YXBNLEZVGITYGW-SQLAXTICSA-O OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22-,23-,25+,26+,27-/m1/s1 3-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 611.53 101710212 BXGC0009262 Delphinidin 3-glucoside C21H21O12 XENHPQQLDPAYIJ-PEVLUNPASA-O OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 465.38 443650 CHEMBL518846 BXGC0009263 Delphinidin 3-arabinoside C20H19O11 WIEYMFHXYNRELM-ZNWBIBPKSA-O OC[C@@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@@H]1O InChI=1S/C20H18O11/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26)/p+1/t15-,17+,18-,20+/m0/s1 3-{[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 435.36 131752268 BXGC0009264 Delphinidin 3,5-di(6''-malonylglucoside) C33H35O23 YUUVWWMPUDXXPV-UHFFFAOYSA-O OC1C(COC(=O)CC(O)=O)OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C33H34O23/c34-11-3-15-12(16(4-11)53-32-29(48)27(46)25(44)18(55-32)8-50-22(41)6-20(37)38)5-17(31(52-15)10-1-13(35)24(43)14(36)2-10)54-33-30(49)28(47)26(45)19(56-33)9-51-23(42)7-21(39)40/h1-5,18-19,25-30,32-33,44-49H,6-9H2,(H5-,34,35,36,37,38,39,40 3,5-bis[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 799.62 73157738 BXGC0009265 Delphinidin 3-(6''-E-p-coumaroylglucoside) 5-glucoside C36H37O19 HXWHJZIJSNBCJX-UHFFFAOYSA-O OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)35(54-24)52-22-10-17(39)9-21-18(22)11-23(34(51-21)15-7-19(40)27(43)20(41)8-15)53-36-33(49)31(47)29(45)25(55-36)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43 7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 773.67 131752269 BXGC0009266 Delphinidin 3-rutinoside C27H31O16 PLKUTZNSKRWCCA-LTSKFBHWSA-O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 611.53 5492231 BXGC0009267 Delphinidin 3-rutinoside 5-glucoside C33H41O21 BMDKCVRDDZIEMR-UHFFFAOYSA-O CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+ 7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 773.67 BXGC0009268 Delphinidin 3-rhamnoside 5-glucoside C27H31O16 IEMQNRLOUXMJQV-UHFFFAOYSA-O CC1OC(OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(39-8)42-16-6-11-14(40-25(16)9-2-12(30)19(33)13(31)3-9)4-10(29)5-15(11)41-27-24(38)22(36)20(34)17(7-28)43-27/h2-6,8,17-18,20-24,26-28,32,34-38H,7H2,1H3,(H3-,29,30,31,33)/p+1 7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 611.53 131752270 BXGC0009269 Delphinidin 3-sambubioside C26H29O16 TWYYVOVDSNRIJM-UHFFFAOYSA-O OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 597.5 74977035 BXGC0009270 Delphinidin 3-galactoside C21H21O12 XENHPQQLDPAYIJ-UHFFFAOYSA-O OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1 5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 465.38 13915667 BXGC0009271 Delphinidin 3-(acetylglucoside) C23H23O13 QPXIWIXIRHZIMM-OXUVVOBNSA-O [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1 3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 507.42 15385440 BXGC0009272 Delphinidin 3-gentiobioside C27H31O17 WIIMVXRNTVGXEQ-UHFFFAOYSA-O OCC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1 5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 627.52 17850361 BXGC0009273 Delphinidin 3-sophoroside C27H31O17 UYLDMCQVSGIZMI-UHFFFAOYSA-O OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-16-19(35)21(37)23(39)26(42-16)44-25-22(38)20(36)17(7-29)43-27(25)41-15-5-10-11(31)3-9(30)4-14(10)40-24(15)8-1-12(32)18(34)13(33)2-8/h1-5,16-17,19-23,25-29,35-39H,6-7H2,(H4-,30,31,32,33,34)/p+1 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 627.52 74089796 BXGC0009274 Malvidin 3-(6-acetylglucoside) C25H27O13 WGYWEDJQQFKGID-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2 InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1 3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium 535.47 74977116 BXGC0009275 Malvidin 3-arabinoside C22H23O11 WNKBGLOGIZOFFU-PBVWOCPUSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2 InChI=1S/C22H22O11/c1-29-14-3-9(4-15(30-2)18(14)26)21-16(32-22-20(28)19(27)17(8-23)33-22)7-11-12(25)5-10(24)6-13(11)31-21/h3-7,17,19-20,22-23,27-28H,8H2,1-2H3,(H2-,24,25,26)/p+1/t17-,19-,20+,22+/m1/s1 3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1?f?-chromen-1-ylium 463.41 BXGC0009276 Malvin C29H35O17 CILLXFBAACIQNS-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1?f?-chromen-1-ylium 655.58 3830888 CHEMBL2009656 BXGC0009277 Malvidin 3-galactoside C23H25O12 PXUQTDZNOHRWLI-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 493.44 3568969 BXGC0009278 Malvidin 3-(6-coumaroylglucoside) 5-glucoside C38H41O19 KGEHZUCHEKVXEU-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C38H40O19/c1-50-23-9-17(10-24(51-2)29(23)43)36-25(13-20-21(53-36)11-19(41)12-22(20)54-37-34(48)32(46)30(44)26(14-39)56-37)55-38-35(49)33(47)31(45)27(57-38)15-52-28(42)8-5-16-3-6-18(40)7-4-16/h3-13,26-27,30-35,37-39,44-49H,14-15H2,1-2H3,(H2-,40,41 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 801.72 131752271 BXGC0009279 Malvidin 3-rhamnoside C23H25O11 IBKIPCPWNULPMQ-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(C)C(O)C(O)C1O)C(O)=CC(O)=C2 InChI=1S/C23H24O11/c1-9-18(26)20(28)21(29)23(32-9)34-17-8-12-13(25)6-11(24)7-14(12)33-22(17)10-4-15(30-2)19(27)16(5-10)31-3/h4-9,18,20-21,23,26,28-29H,1-3H3,(H2-,24,25,27)/p+1 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1?f?-chromen-1-ylium 477.44 BXGC0009280 Malvidin 3-rhamnoside 5-glucoside C29H35O16 GNUHZLJAPZCZJW-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(C)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2 InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(41-10)44-18-8-13-14(42-27(18)11-4-16(39-2)21(33)17(5-11)40-3)6-12(31)7-15(13)43-29-26(38)24(36)22(34)19(9-30)45-29/h4-8,10,19-20,22-26,28-30,32,34-38H,9H2,1-3H3,(H-,31,33)/p+1 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1?f?-chromen-1-ylium 639.58 BXGC0009281 Malvidin 3-(6-coumaroylglucoside) C32H31O14 HXQOVGDXCHFLOP-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C(O)=CC(O)=C2 InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 639.58 131752272 BXGC0009282 Gibberellin A120 C19H22O4 WKDIZCSRKTURDM-UHFFFAOYSA-N CC12CC=CC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,7,11-14H,1,4-6,8-9H2,2H3,(H,20,21) 11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 314.38 74413650 BXGC0009283 Gibberellin A70 C19H24O5 IPHNMKITOREFLW-UHFFFAOYSA-N CC12CCCC3(OC1=O)C1CC(O)C4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H24O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22) 4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 332.39 131752273 BXGC0009284 Gibberellin A121 C19H22O5 RAXXBLUAHMNNDW-UHFFFAOYSA-N CC12CC=CC3(OC1=O)C1CC(O)C4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H22O5/c1-9-7-18-8-10(9)11(20)6-12(18)19-5-3-4-17(2,16(23)24-19)14(19)13(18)15(21)22/h3,5,10-14,20H,1,4,6-8H2,2H3,(H,21,22) 4-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 330.38 131752274 BXGC0009285 Ginsenoside Rh5 C37H64O9 WTSNEXSNFSFTFK-UHFFFAOYSA-N COC(C)(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3 2-{[5,16-dihydroxy-14-(2-methoxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 652.9 85237385 BXGC0009286 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside C41H64O12 TXWFEKCXGJREKU-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 748.94 131752275 BXGC0009287 Evobioside C35H54O13 OQZGLOBKVNEEPK-UHFFFAOYSA-N CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3 4-{5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 682.8 3826359 BXGC0009288 3alpha-O-trans-Feruloyl-2alpha-hydroxy-12-ursen-28-oic acid C40H56O7 LOYUSEWSBJOCNL-GXDHUFHOSA-N COC1=CC(\C=C\C(=O)OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C2(C)C)=CC=C1O InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+ 11-hydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 648.87 131752276 BXGC0009289 Diosgenin 3-[glucosyl-(1->4)-[glucopyranosyl-(1->6)]-glucopyranosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucoside] C63H102O31 MVJHGXUJWDGPHK-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C63H102O31/c1-22-9-14-63(82-20-22)23(2)36-31(94-63)16-30-28-8-7-26-15-27(10-12-61(26,5)29(28)11-13-62(30,36)6)85-60-54(93-56-46(76)40(70)37(67)24(3)83-56)50(80)52(34(19-66)88-60)91-57-48(78)43(73)51(25(4)84-57)90-59-49(79)44(74)53(92-58-47(77)42( 2-({6-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-4,5-dihydroxy-3 1355.47 14393909 BXGC0009290 Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside] C57H92O26 RARXBXNBVUQZTI-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C57H92O26/c1-21-9-14-57(73-19-21)22(2)34-30(83-57)16-29-27-8-7-25-15-26(10-12-55(25,5)28(27)11-13-56(29,34)6)76-54-49(82-51-43(68)38(63)35(60)23(3)74-51)46(71)48(32(18-59)78-54)81-52-45(70)41(66)47(24(4)75-52)80-53-44(69)40(65)37(62)33(79-53)20-7 2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-({[3,4,5-trihydro 1193.32 14393907 BXGC0009291 Dihydro-alpha-ionone C13H22O JHJCHCSUEGPIGE-LBPRGKRZSA-N CC(=O)CC[C@H]1C(C)=CCCC1(C)C InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3/t12-/m0/s1 4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one 194.31 12858404 BXGC0009292 Eriojaposide A C24H38O11 FFYPJOJFUJFYAT-AATRIKPKSA-N CC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+ 3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one 502.55 13877687 BXGC0009293 Eriojaposide B C25H40O11 AFWVBXLXFDAISA-VOTSOKGWSA-N CC(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C InChI=1S/C25H40O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h6-8,12-13,15-24,27-32H,9-10H2,1-5H3/b7-6+ 3,5,5-trimethyl-4-[(1E)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]but-1-en-1-yl]cyclohex-2-en-1-one 516.58 131752277 BXGC0009294 3,3',5,5'-Tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide C23H20O15 VJOUKMWDFSQKRA-UHFFFAOYSA-N COC1=C(O)C=C(C=C1O)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1 InChI=1S/C23H20O15/c1-33-18-7(24)2-6(3-8(18)25)17-20(37-23-16(30)14(28)15(29)21(38-23)22(31)32)13(27)11-9(36-17)4-10-19(12(11)26)35-5-34-10/h2-4,14-16,21,23-26,28-30H,5H2,1H3,(H,31,32) 6-{[6-(3,5-dihydroxy-4-methoxyphenyl)-9-hydroxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 536.4 131752278 BXGC0009295 12-Hydroxy-11-methoxy-8,11,13-abietatrien-20-oic acid C21H30O4 NNMDIMWITXQKTK-KQSHLBLPSA-N [H][C@@]12CCC3=C(C1[C@@H](CCC2(C)C)C(O)=O)C(OC)=C(O)C(=C3)C(C)C InChI=1S/C21H30O4/c1-11(2)14-10-12-6-7-15-17(16(12)19(25-5)18(14)22)13(20(23)24)8-9-21(15,3)4/h10-11,13,15,17,22H,6-9H2,1-5H3,(H,23,24)/t13-,15-,17?/m1/s1 (4aR,10aS)-6-hydroxy-5-methoxy-1,1-dimethyl-7-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid 346.46 BXGC0009296 Malvidin 3-sophoroside 5-glucoside C35H45O22 MUOOTWYWWLJAQU-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C35H44O22/c1-49-16-3-11(4-17(50-2)22(16)40)31-18(7-13-14(51-31)5-12(39)6-15(13)52-33-29(47)26(44)23(41)19(8-36)54-33)53-35-32(28(46)25(43)21(10-38)56-35)57-34-30(48)27(45)24(42)20(9-37)55-34/h3-7,19-21,23-30,32-38,41-48H,8-10H2,1-2H3,(H-,39,40)/p 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 817.72 74977114 BXGC0009297 Malvidin 3-laminaribioside C29H35O17 JEUXKMNBLUZESY-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-25(39)27(22(36)19(9-31)45-29)46-28-24(38)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1?f?-chromen-1-ylium 655.58 74977109 BXGC0009298 Panaquinquecol 1 C18H28O3 QSLYECSTHSYXDL-UHFFFAOYSA-N CCCCCCCC(OC)C(O)CC#CC#CC(O)C=C InChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol 292.41 5320688 BXGC0009299 Corossolone C35H62O6 RVFWPTBBKKTQCR-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(=O)CCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3 3-{13-hydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one 578.86 4366126 BXGC0009300 2-Methylbutyl 3-methylbutanoate C10H20O2 CYGPPWVXOWCHJB-UHFFFAOYSA-N CCC(C)COC(=O)CC(C)C InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3 2-methylbutyl 3-methylbutanoate 172.26 62445 CHEMBL3182254 BXGC0009301 Ammonium isovalerate C5H13NO2 RKCHCKMAQPJXBM-UHFFFAOYSA-N N.CC(C)CC(O)=O InChI=1S/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3 3-methylbutanoic acid amine 119.16 61419 BXGC0009302 2-Methylpropyl 3-methylbutanoate C9H18O2 KEBDNKNVCHQIJU-UHFFFAOYSA-N CC(C)COC(=O)CC(C)C InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3 2-methylpropyl 3-methylbutanoate 158.24 11514 BXGC0009303 Isovitexin 2''-(6'''-p-coumaroylglucoside) C36H36O17 RECLDAGWBWVMCW-XCVCLJGOSA-N OCC1OC(C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+ [6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 740.66 131752280 BXGC0009304 Isovitexin 2''-(6'''-feruloylglucoside) C37H38O18 VJSPPRJRRDZQLT-YCRREMRBSA-N COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1 InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-3+ [6-({2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 770.69 131752281 BXGC0009305 Isovitexin 2''-(6'''-p-coumaroylglucoside) 4'-glucoside C42H46O22 QYVCMCHTBHFWCZ-XCVCLJGOSA-N OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C=C(O)C(C2OC(CO)C(O)C(O)C2OC2OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C2O)=C3O)C(O)C(O)C1O InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-5 [6-({2-[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 902.8 131752282 BXGC0009306 Isovitexin 2''-(6'''-feruloylglucoside) 4'-glucoside C43H48O23 NKQNBGQKLCZRCJ-YCRREMRBSA-N COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C=C3O)C(O)C(O)C2O)=C1 InChI=1S/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,4 [6-({2-[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 932.83 131752283 BXGC0009307 Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide C43H42O27 SPAFPIYZLSWKDV-XVNBXDOJSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(O)=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1 InChI=1S/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,4 6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid 990.78 131752284 BXGC0009308 Carvyl acetate C12H18O2 YTHRBOFHFYZBRJ-UHFFFAOYSA-N CC(=O)OC1CC(CC=C1C)C(C)=C InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate 194.27 7335 CHEMBL1351619 BXGC0009309 Naringin 6''-rhamnoside C33H42O18 BRDVWIOUHLWIGN-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H42O18/c1-11-22(37)25(40)28(43)31(46-11)45-10-20-24(39)27(42)30(51-32-29(44)26(41)23(38)12(2)47-32)33(50-20)48-15-7-16(35)21-17(36)9-18(49-19(21)8-15)13-3-5-14(34)6-4-13/h3-8,11-12,18,20,22-35,37-44H,9-10H2,1-2H3 7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 726.68 74819376 BXGC0009310 Pratensein 3'-glucoside C22H22O11 UCMPMVZIJFSAEQ-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C22H22O11/c1-30-13-3-2-9(11-8-31-15-6-10(24)5-12(25)17(15)18(11)26)4-14(13)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3 5,7-dihydroxy-3-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 462.4 131752285 BXGC0009311 (R)-2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one C8H7NO4 HDRDOKTYPONKPM-UHFFFAOYSA-N OC1OC2=C(NC1=O)C=CC(O)=C2 InChI=1S/C8H7NO4/c10-4-1-2-5-6(3-4)13-8(12)7(11)9-5/h1-3,8,10,12H,(H,9,11) 2,7-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 181.15 11074014 BXGC0009312 (R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one C9H9NO4 NDEPTLCFICMYLH-UHFFFAOYSA-N COC1=CC2=C(NC(=O)C(O)O2)C=C1 InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11) 2-hydroxy-7-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 195.17 152213 CHEMBL451316 BXGC0009313 delta-Tetradecalactone C14H26O2 SKQYTJLYRIFFCO-UHFFFAOYSA-N CCCCCCCCCC1CCCC(=O)O1 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-10-13-11-9-12-14(15)16-13/h13H,2-12H2,1H3 6-nonyloxan-2-one 226.36 520296 BXGC0009314 Dehydrophytosphingosine C18H37NO3 CQKNELOTFUSOTP-ZHACJKMWSA-N CCCCCCCCC\C=C\CCCC(O)C(O)C(N)CO InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10+ (8E)-2-aminooctadec-8-ene-1,3,4-triol 315.49 14757419 BXGC0009315 Glycerol 1-dodecanoate 2-tetradecanoate 3-octanoate C37H70O6 XJEQUBKBCWQXOB-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC InChI=1S/C37H70O6/c1-4-7-10-13-15-17-18-20-22-25-28-31-37(40)43-34(32-41-35(38)29-26-23-12-9-6-3)33-42-36(39)30-27-24-21-19-16-14-11-8-5-2/h34H,4-33H2,1-3H3 1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate 610.95 102149216 BXGC0009316 Glycerol 1-(9Z-octadecenoate) 2-octanoate 3-tetradecanoate C43H80O6 POKDRGLHIVFRJS-QZQOTICOSA-N CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C\CCCCCCCC)OC(=O)CCCCCCC InChI=1S/C43H80O6/c1-4-7-10-13-15-17-19-20-21-22-24-26-28-31-33-36-42(45)48-39-40(49-43(46)37-34-29-12-9-6-3)38-47-41(44)35-32-30-27-25-23-18-16-14-11-8-5-2/h20-21,40H,4-19,22-39H2,1-3H3/b21-20+ 2-(octanoyloxy)-3-(tetradecanoyloxy)propyl (9E)-octadec-9-enoate 693.09 131752286 BXGC0009317 Triricinolein C57H104O9 ZEMPKEQAKRGZGQ-YAFIDQONSA-N CCCCCCC(O)C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CC(O)CCCCCC)OC(=O)CCCCCCC\C=C\CC(O)CCCCCC InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1 2-{[(9E)-12-hydroxyoctadec-9-enoyl]oxy}-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propyl (9Z)-12-hydroxyoctadec-9-enoate 933.43 131752288 BXGC0009318 Nb-Methylserotonin C11H14N2O ASUSBMNYRHGZIG-UHFFFAOYSA-N CNCCC1=CNC2=C1C=C(O)C=C2 InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3 3-[2-(methylamino)ethyl]-1H-indol-5-ol 190.24 150885 50024202 CHEMBL277362 BXGC0009319 Isomultiflorenyl acetate C32H52O2 IQPSCJJRYFMIOC-VVFZLFBHSA-N [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1CC3 InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3/t24?,25-,26+,29-,30-,31-,32+/m1/s1 (3S,6bS,8aR,12aR,12bS,14bS)-4,4,6b,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl acetate 468.75 131752289 BXGC0009320 Stigmast-4-ene-3,6-dione C29H46O2 UVFOCYGYACXLAY-UQYXHCMHSA-N CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1 (2R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-ene-5,8-dione 426.67 11743229 BXGC0009321 1,28-Dicaffeoyloctacosanediol C46H70O8 IXOGPOOZKLHKNF-BNRZXNFUSA-N OC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C46H70O8/c47-41-31-27-39(37-43(41)49)29-33-45(51)53-35-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-36-54-46(52)34-30-40-28-32-42(48)44(50)38-40/h27-34,37-38,47-50H,1-26,35-36H2/b33-29+,34-30+ 28-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 751.04 131752290 BXGC0009322 1,28-Octacosanediol diferulate C48H74O8 BNCYSRWQCKLMQU-QUTRQNJUSA-N COC1=C(O)C=C(\C=C\C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C2=CC(O)=C(OC)C=C2)C=C1 InChI=1S/C48H74O8/c1-53-45-33-29-41(39-43(45)49)31-35-47(51)55-37-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-38-56-48(52)36-32-42-30-34-46(54-2)44(50)40-42/h29-36,39-40,49-50H,3-28,37-38H2,1-2H3/b35-31+,36-32+ 28-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 779.1 131752291 BXGC0009323 Garcimangosone D C19H20O9 CCXXIROIENJKKR-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)C2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C19H20O9/c20-8-13-16(24)17(25)18(26)19(28-13)27-12-7-10(21)6-11(22)14(12)15(23)9-4-2-1-3-5-9/h1-7,13,16-22,24-26H,8H2 2-(2-benzoyl-3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 392.36 85362951 BXGC0009324 Gomphrenol 3-methylether 4'-glucuronide C23H20O13 QZRLCSNTKHSVAP-UHFFFAOYSA-N COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1 InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30) 3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid 504.4 74978460 BXGC0009325 xi-16-Methyloctadecanoic acid C19H38O2 PCGKIWPTIJPQHI-UHFFFAOYSA-N CCC(C)CCCCCCCCCCCCCCC(O)=O InChI=1S/C19H38O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21) 16-methyloctadecanoic acid 298.5 5282601 BXGC0009326 xi-5-Acetyltetrahydro-2(3H)-furanone C6H8O3 AHLDCEZSQNGEFT-UHFFFAOYSA-N CC(=O)C1CCC(=O)O1 InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3 5-acetyloxolan-2-one 128.13 62856 BXGC0009327 Pelargonidin 3-rhamnoside C21H21O9 RFOBAKWGJRIIMU-UHFFFAOYSA-O CC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1?f?-chromen-1-ylium 417.39 14630624 BXGC0009328 Pelargonidin 3-(6''-malonylglucoside) C24H23O13 XLZUBCUKXQFBKB-JZWLZXDTSA-O O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,20-22,24,31-33H,8-9H2,(H3-,25,26,27,28,29)/p+1/t17-,20-,21+,22-,24-/m1/s1 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium 519.43 443913 BXGC0009329 Pelargonidin 3-rhamnoside 5-glucoside C27H31O14 MIRNSFCHJINZJP-UHFFFAOYSA-O CC1OC(OC2=CC3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(37-10)40-17-8-14-15(38-25(17)11-2-4-12(29)5-3-11)6-13(30)7-16(14)39-27-24(36)22(34)20(32)18(9-28)41-27/h2-8,10,18-24,26-28,31-36H,9H2,1H3,(H-,29,30)/p+1 7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1?f?-chromen-1-ylium 579.53 74976917 BXGC0009330 3-Caffeoylpelargonidin 5-glucoside C30H27O13 KYTVPWHUQGWZRC-UHFFFAOYSA-O OCC1OC(OC2=C3C=C(OC(=O)\C=C\C4=CC=C(O)C(O)=C4)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C30H26O13/c31-13-24-26(37)27(38)28(39)30(43-24)42-22-11-17(33)10-21-18(22)12-23(29(41-21)15-3-5-16(32)6-4-15)40-25(36)8-2-14-1-7-19(34)20(35)9-14/h1-12,24,26-28,30-31,37-39H,13H2,(H3-,32,33,34,35,36)/p+1 3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 595.53 131752292 BXGC0009331 3-Ferulylpelargonidin 5-glucoside C31H29O13 GZUZYVPUPAMAAX-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)=CC=C1O InChI=1S/C31H28O13/c1-40-23-10-15(2-8-20(23)35)3-9-26(36)41-24-13-19-21(42-30(24)16-4-6-17(33)7-5-16)11-18(34)12-22(19)43-31-29(39)28(38)27(37)25(14-32)44-31/h2-13,25,27-29,31-32,37-39H,14H2,1H3,(H2-,33,34,35,36)/p+1 7-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 609.55 131752293 BXGC0009332 Pelanin C23H32O3 RSEPBGGWRJCQGY-RBRWEJTLSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CCCC InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1 (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadeca-2,4,6-trien-14-yl pentanoate 356.5 13791 DB13956 CHEMBL1511 BXGC0009333 Peonidin 3-arabinoside C21H21O10 KGHFAKPGOXLHAB-BNDYYXHWSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2 InChI=1S/C21H20O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18-,19+,21+/m1/s1 3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1?f?-chromen-1-ylium 433.39 131752294 BXGC0009334 Peonidin 3-rutinoside C28H33O15 ONQVTPMFYSRRLL-HUJUZFAXSA-O [H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/ 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 609.55 90470732 BXGC0009335 Peonidin 3-galactoside C22H23O11 ZZWPMFROUHHAKY-VRRLNDPFSA-O [H][C@]1(CO)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18+,19+,20-,22-/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 463.41 11454027 BXGC0009336 Peonidin 3-glucoside C22H23O11 ZZWPMFROUHHAKY-OUUKCGNVSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 463.41 443654 CHEMBL1784263 BXGC0009337 Peonidin 3-rhamnoside 5-glucoside C28H33O15 LYMZDGGLEMJUEK-UHFFFAOYSA-O COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(39-10)42-18-8-13-15(40-26(18)11-3-4-14(31)17(5-11)38-2)6-12(30)7-16(13)41-28-25(37)23(35)21(33)19(9-29)43-28/h3-8,10,19-25,27-29,32-37H,9H2,1-2H3,(H-,30,31)/p+1 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1?f?-chromen-1-ylium 609.55 131752295 BXGC0009338 Peonidin 3-rhamnoside C22H23O10 CLAWMDIRFKUSBX-UHFFFAOYSA-O COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C22H22O10/c1-9-18(26)19(27)20(28)22(30-9)32-17-8-12-14(25)6-11(23)7-15(12)31-21(17)10-3-4-13(24)16(5-10)29-2/h3-9,18-20,22,26-28H,1-2H3,(H2-,23,24,25)/p+1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1?f?-chromen-1-ylium 447.41 131752296 BXGC0009339 Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside C38H41O17 UYFNRLODXGXIBD-VEMHFVEPSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C)=CC(O)=C2 InChI=1S/C38H40O17/c1-17-31(44)32(45)28(15-39)54-37(17)52-25-13-21(41)12-24-22(25)14-27(36(51-24)19-6-9-23(42)26(11-19)49-2)53-38-35(48)34(47)33(46)29(55-38)16-50-30(43)10-5-18-3-7-20(40)8-4-18/h3-14,17,28-29,31-35,37-39,44-48H,15-16H2,1-2H3,(H2-,40,41,42 5-{[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 769.72 131752297 BXGC0009340 Petunidin 3-galactoside C22H23O12 CCQDWIRWKWIUKK-UHFFFAOYSA-O COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2 InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 479.41 14311149 BXGC0009341 Petunidin 3-arabinoside C21H21O10 MVBYJYWJFIOZIW-UHFFFAOYSA-O COC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1 InChI=1S/C21H20O10/c1-28-15-6-10(4-12(23)17(15)25)20-16(5-9-2-3-11(22)7-14(9)30-20)31-21-19(27)18(26)13(24)8-29-21/h2-7,13,18-19,21,24,26-27H,8H2,1H3,(H2-,22,23,25)/p+1 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1?f?-chromen-1-ylium 433.39 131752298 BXGC0009342 Petanin C43H49O23 BXEZTCOKOLHMKY-UHFFFAOYSA-O COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(C)C(OC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-4 2-(3,4-dihydroxy-5-methoxyphenyl)-3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 933.84 131752299 BXGC0009343 Petunidin 3-gentiobioside C28H33O17 DBJVUXSMCARDEQ-UHFFFAOYSA-O COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 641.55 74977089 BXGC0009344 Petunidin 3-glucoside C22H23O12 CCQDWIRWKWIUKK-QKYBYQKWSA-O COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 479.41 443651 CHEMBL1784264 BXGC0009345 Petunidin 3-rutinoside C28H33O16 IWTWNQZWPPSSQB-MTUZZJJTSA-O COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(41-9)40-8-18-21(34)23(36)25(38)28(44-18)43-17-7-12-13(30)5-11(29)6-15(12)42-26(17)10-3-14(31)20(33)16(4-10)39-2/h3-7,9,18-19,21-25,27-28,32,34-38H,8H2,1-2H3,(H3-,29,30,31,33)/p+1/t9-,18+,19-,21+,22+,23-,24+,25+ 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 625.55 101949843 BXGC0009346 Petunidin 3-rhamnoside 5-glucoside C28H33O16 FMIONHNHIFPJRO-UHFFFAOYSA-O COC1=CC(=CC(O)=C1O)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)43-17-7-12-14(41-26(17)10-3-13(31)20(33)16(4-10)39-2)5-11(30)6-15(12)42-28-25(38)23(36)21(34)18(8-29)44-28/h3-7,9,18-19,21-25,27-29,32,34-38H,8H2,1-2H3,(H2-,30,31,33)/p+1 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1?f?-chromen-1-ylium 625.55 131752300 BXGC0009347 Petunidin 3-(6''-p-coumarylglucoside) 5-glucoside C37H39O19 ZGMRIMVMTYZQLM-UHFFFAOYSA-O COC1=CC(=CC(O)=C1O)C1=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C37H38O19/c1-50-23-9-16(8-20(41)28(23)43)35-24(12-19-21(52-35)10-18(40)11-22(19)53-36-33(48)31(46)29(44)25(13-38)55-36)54-37-34(49)32(47)30(45)26(56-37)14-51-27(42)7-4-15-2-5-17(39)6-3-15/h2-12,25-26,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,4 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 787.69 131752301 BXGC0009348 5'-Methoxybilobetin C32H22O11 RQNXAFVREOYDNA-UHFFFAOYSA-N COC1=CC(=CC(=C1OC)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C32H22O11/c1-40-27-8-15(25-12-22(38)29-19(35)9-17(34)10-26(29)42-25)7-18(31(27)41-2)28-20(36)11-21(37)30-23(39)13-24(43-32(28)30)14-3-5-16(33)6-4-14/h3-13,33-37H,1-2H3 8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,3-dimethoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 582.51 5319411 BXGC0009349 (R)-Hispaglabridin A C25H28O4 HZHXMXSXYQCAIG-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(C2COC3=C(C2)C=CC2=C3C=CC(C)(C)O2)=C1O InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3 4-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol 392.49 4484221 BXGC0009350 (R)-Hispaglabridin B C25H26O4 CJUFYKORDZSOLF-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1 InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3 6-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-2,2-dimethyl-2H-chromen-5-ol 390.47 5318057 BXGC0009351 Isolinderenolide C21H34O3 PBBONDCKOKLJIC-MJKSAKIDSA-N CCCC\C=C/CCCCCCCCC\C=C1\C(O)C(=C)OC1=O InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h6-7,17,20,22H,2-5,8-16H2,1H3/b7-6-,19-17- (3Z)-3-[(11Z)-hexadec-11-en-1-ylidene]-4-hydroxy-5-methylideneoxolan-2-one 334.49 131752302 BXGC0009352 Isolinderanolide C21H36O3 HFEZVKMFKXUREP-ZPHPHTNESA-N CCCCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h17,20,22H,2-16H2,1H3/b19-17- (3Z)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one 336.51 24991154 BXGC0009353 Cycloviolaxanthin C40H56O4 RZEVGLVRLUDYEA-GGFCQLCOSA-N C/C(/C=C/C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(43-39)27-37(39,9)41)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(44-40)28-38(40,10)42/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21+,24-22+,29-15+,30-16-,31-19+,32-20- 1-[(1E,3Z,5E,7Z,9E,11E,13Z,15E,17E)-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol 600.87 131752303 BXGC0009354 Quinceoxepine C12H18O JEUOOEBZKFVZGG-SREVYHEPSA-N CC(=C)\C=C/C1CC(C)=CCCO1 InChI=1S/C12H18O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h5-7,12H,1,4,8-9H2,2-3H3/b7-6- 4-methyl-2-[(1Z)-3-methylbuta-1,3-dien-1-yl]-2,3,6,7-tetrahydrooxepine 178.27 131752304 BXGC0009355 cis-Quinceoxepane C12H20O RLBHQLPVVYXAQJ-SREVYHEPSA-N CC1CCCOC(C1)\C=C/C(C)=C InChI=1S/C12H20O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h6-7,11-12H,1,4-5,8-9H2,2-3H3/b7-6- 4-methyl-2-[(1Z)-3-methylbuta-1,3-dien-1-yl]oxepane 180.29 131752305 BXGC0009356 1-Methoxyficifolinol C26H30O5 YCYLVHIWXLJVIC-UHFFFAOYSA-N COC1=CC2=C(C=C1CC=C(C)C)C1COC3=C(C1O2)C(O)=C(CC=C(C)C)C(O)=C3 InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-11-20(27)17(9-7-15(3)4)25(28)24(23)26(19)31-22(18)12-21(16)29-5/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3 14-methoxy-4,13-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-3,5-diol 422.51 131752306 BXGC0009357 Sativanone C17H16O5 JOVYBWHPTQRVNZ-UHFFFAOYSA-N COC1=CC(OC)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O InChI=1S/C17H16O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3 3-(2,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one 300.31 13886678 BXGC0009358 Kievitone hydrate C20H22O7 QISUKJAAXYVLMA-UHFFFAOYSA-N CC(C)(O)CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-3,4-dihydro-2H-1-benzopyran-4-one 374.38 188458 BXGC0009359 Kievitol C20H22O7 AHXHRRAHHBWGJJ-UHFFFAOYSA-N CC(CO)CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H22O7/c1-10(8-21)2-4-13-16(24)7-17(25)18-19(26)14(9-27-20(13)18)12-5-3-11(22)6-15(12)23/h3,5-7,10,14,21-25H,2,4,8-9H2,1H3 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(4-hydroxy-3-methylbutyl)-3,4-dihydro-2H-1-benzopyran-4-one 374.38 131752307 BXGC0009360 5-Deoxykievitone hydrate C20H22O6 BYQKGWSQMLLYGJ-UHFFFAOYSA-N CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H22O6/c1-20(2,25)8-7-13-16(22)6-5-14-18(24)15(10-26-19(13)14)12-4-3-11(21)9-17(12)23/h3-6,9,15,21-23,25H,7-8,10H2,1-2H3 3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-hydroxy-3-methylbutyl)-3,4-dihydro-2H-1-benzopyran-4-one 358.39 44257380 BXGC0009361 4'-O-Methylkievitone C21H22O6 UWWHTKLNJDNLDI-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O InChI=1S/C21H22O6/c1-11(2)4-6-14-17(23)9-18(24)19-20(25)15(10-27-21(14)19)13-7-5-12(26-3)8-16(13)22/h4-5,7-9,15,22-24H,6,10H2,1-3H3 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 370.4 44257389 BXGC0009362 Setarin C12H10O3 UUTFFHNHMRSARV-UHFFFAOYSA-N CC(=C)OC1=CC(=O)OC2=CC=CC=C12 InChI=1S/C12H10O3/c1-8(2)14-11-7-12(13)15-10-6-4-3-5-9(10)11/h3-7H,1H2,2H3 4-(prop-1-en-2-yloxy)-2H-chromen-2-one 202.21 131752308 BXGC0009363 Ananasic acid C30H48O5 ITIWNCJDHYQADX-GIJQJNRQSA-N CC(CC\C=C(/C)C(O)=O)C1CC(O)C2(C)C3CCC4C5(CC35C(O)CC12C)CCC(O)C4(C)C InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+ (2E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]hept-2-enoic acid 488.7 131752309 BXGC0009364 gamma-Selinene C15H24 RMZHSBMIZBMVMN-UHFFFAOYSA-N CC(C)=C1CCC2(C)CCCC(=C)C2C1 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3 4a-methyl-1-methylidene-7-(propan-2-ylidene)-decahydronaphthalene 204.35 521334 BXGC0009365 Eremofukinone C15H24O YHPOLTFUARNADB-UHFFFAOYSA-N CC1CCC(=O)C2CCC(CC12C)C(C)=C InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3 4,4a-dimethyl-6-(prop-1-en-2-yl)-decahydronaphthalen-1-one 220.35 101417485 BXGC0009366 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane C10H16 RRBYUSWBLVXTQN-UHFFFAOYSA-N CC12C3CC(CC13)C2(C)C InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3 1,7,7-trimethyltricyclo[2.2.1.02,?]heptane 136.24 79035 BXGC0009367 Curcumol C15H24O2 QRMPRVXWPCLVNI-UHFFFAOYSA-N CC(C)C1CC23OC1(O)CC(=C)C2CCC3C InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3 2-methyl-6-methylidene-9-(propan-2-yl)-11-oxatricyclo[6.2.1.01,?]undecan-8-ol 236.35 3559861 BXGC0009368 1,5-Epoxy-4(14)-salvialene C15H24O BITBXAWCPCNKKN-UHFFFAOYSA-N CC(C)C1CCC2(C)C3CCC(=C)C(O3)C12 InChI=1S/C15H24O/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3 2-methyl-8-methylidene-5-(propan-2-yl)-11-oxatricyclo[5.3.1.02,?]undecane 220.35 85669481 BXGC0009369 beta-Panasinsene C15H24 LTMKWDWWHXRNMO-UHFFFAOYSA-N CC1(C)CC23C1CCC2(C)CCCC3=C InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h12H,1,5-10H2,2-4H3 2,2,4a-trimethyl-8-methylidene-decahydrocyclobuta[d]indene 204.35 595133 BXGC0009370 1,4,9-Cadinatriene C15H22 KGEVYKNFJQYULL-UHFFFAOYSA-N CC(C)C1CC=C(C)C2=CCC(C)=CC12 InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6-7,9-10,13,15H,5,8H2,1-4H3 4,7-dimethyl-1-(propan-2-yl)-1,2,6,8a-tetrahydronaphthalene 202.34 14083575 BXGC0009371 Genipinic acid C11H14O6 XNIJPPBKASPAIZ-UHFFFAOYSA-N COC(=O)C(C1CCC2=C1C(O)OC2)C(O)=O InChI=1S/C11H14O6/c1-16-10(14)8(9(12)13)6-3-2-5-4-17-11(15)7(5)6/h6,8,11,15H,2-4H2,1H3,(H,12,13) 2-{3-hydroxy-1H,3H,4H,5H,6H-cyclopenta[c]furan-4-yl}-3-methoxy-3-oxopropanoic acid 242.23 12310086 BXGC0009372 Lupinisoflavone A C20H16O6 DOGAHANJPKBCGB-UHFFFAOYSA-N CC(=C)C1CC2=C(O)C3=C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)C=C2O1 InChI=1S/C20H16O6/c1-9(2)15-6-12-16(26-15)7-17-18(19(12)23)20(24)13(8-25-17)11-4-3-10(21)5-14(11)22/h3-5,7-8,15,21-23H,1,6H2,2H3 6-(2,4-dihydroxyphenyl)-4-hydroxy-2-(prop-1-en-2-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one 352.34 5319901 CHEMBL332078 BXGC0009373 (??)-Sphaerosin C17H18O5 HHNUTZFOMIAQMX-UHFFFAOYSA-N COC1=C(O)C=CC(C2COC3=C(C2)C=CC(O)=C3)=C1OC InChI=1S/C17H18O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3 3-(4-hydroxy-2,3-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol 302.32 176471 BXGC0009374 1-Isopropyl-4-methylbenzene C10H14 HFPZCAJZSCWRBC-UHFFFAOYSA-N CC(C)C1=CC=C(C)C=C1 InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 1-methyl-4-(propan-2-yl)benzene 134.22 7463 MML 248165 CHEMBL442915 BXGC0009375 Bisabolene oxide C15H24O DEIBHEUILKXZOZ-UHFFFAOYSA-N CC1CC(OC11CCC(C)=CC1)C=C(C)C InChI=1S/C15H24O/c1-11(2)9-14-10-13(4)15(16-14)7-5-12(3)6-8-15/h5,9,13-14H,6-8,10H2,1-4H3 4,8-dimethyl-2-(2-methylprop-1-en-1-yl)-1-oxaspiro[4.5]dec-7-ene 220.35 56842615 BXGC0009376 alpha-Panasinsene C15H24 WHXUZXDWQKUIJL-UHFFFAOYSA-N CC1=CCCC2(C)CCC3C(C)(C)CC123 InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h6,12H,5,7-10H2,1-4H3 2,2,4a,8-tetramethyl-1H,2H,3H,4H,4aH,5H,6H,8bH-cyclobuta[d]indene 204.35 578929 BXGC0009377 Bicyclogermacrene C15H24 VPDZRSSKICPUEY-SUYBHAEQSA-N C\C1=C\CC\C(C)=C/C2C(CC1)C2(C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6-,12-10- (2Z,6Z)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene 204.35 21159022 BXGC0009378 alpha-Bisabolol oxide C C15H26O2 YXKYEDPZIRLAKN-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2(C)CCC1CC2O InChI=1S/C15H26O2/c1-11(2)6-5-8-14(3)12-7-9-15(4,17-14)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3 1,3-dimethyl-3-(4-methylpent-3-en-1-yl)-2-oxabicyclo[2.2.2]octan-6-ol 238.37 85864149 BXGC0009379 Santene C9H14 LSIXBBPOJBJQHN-UHFFFAOYSA-N CC1=C(C)C2CCC1C2 InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3 2,3-dimethylbicyclo[2.2.1]hept-2-ene 122.21 10720 BXGC0009380 Glucosyl passiflorate C37H60O12 KKUOJZVNLJCTPF-UHFFFAOYSA-N CC(C)C1(O)CC(OC1O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C37H60O12/c1-17(2)37(46)14-20(48-31(37)45)18(3)19-9-10-33(5)22-7-8-23-34(6,30(44)49-29-28(43)27(42)26(41)21(15-38)47-29)24(39)13-25(40)36(23)16-35(22,36)12-11-32(19,33)4/h17-29,31,38-43,45-46H,7-16H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-{1-[4,5-dihydroxy-4-(propan-2-yl)oxolan-2-yl]ethyl}-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylate 696.87 92023814 BXGC0009381 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin C10H16S4 OKRAIIIRDYCGGZ-POHAHGRESA-N CC(C)=CCC\C1=C\CSSSSC1 InChI=1S/C10H16S4/c1-9(2)4-3-5-10-6-7-11-13-14-12-8-10/h4,6H,3,5,7-8H2,1-2H3/b10-6- 6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine 264.49 10912402 BXGC0009382 Calamin C27H36O10 DQSNUOLMAKKASD-KUNOYEQWSA-N COC(=O)C[C@H](O)[C@]1(C)C2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]2(C)[C@@H](O)C(=O)C1C(C)(C)O)C1=COC=C1 InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14?,15-,18?,19-,20-,21+,24-,25-,26-,27+/m0/s1 methyl (3S)-3-[(1R,2S,3R,6R,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,1?.02,?]pentadecan-6-yl]-3-hydroxypropanoate 520.57 131752311 BXGC0009383 Petasitolone C15H24O2 LYFRYUAWUBLCKH-UHFFFAOYSA-N CC1CCCC2CC(=O)C(=CC12C)C(C)(C)O InChI=1S/C15H24O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h9-11,17H,5-8H2,1-4H3 3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one 236.35 75079051 BXGC0009384 Junosine C19H19NO4 YDKCXKMKJZNVHQ-UHFFFAOYSA-N CN1C2=CC(O)=C(CC=C(C)C)C(O)=C2C(=O)C2=C1C(O)=CC=C2 InChI=1S/C19H19NO4/c1-10(2)7-8-11-15(22)9-13-16(18(11)23)19(24)12-5-4-6-14(21)17(12)20(13)3/h4-7,9,21-23H,8H2,1-3H3 1,3,5-trihydroxy-10-methyl-2-(3-methylbut-2-en-1-yl)-9,10-dihydroacridin-9-one 325.36 15286413 BXGC0009385 Calacone C15H24O GPXJKVFRKZAYCC-UHFFFAOYSA-N CC(C)C1=C(CCC(C)=C)C(=O)C(C)CC1 InChI=1S/C15H24O/c1-10(2)6-8-14-13(11(3)4)9-7-12(5)15(14)16/h11-12H,1,6-9H2,2-5H3 6-methyl-2-(3-methylbut-3-en-1-yl)-3-(propan-2-yl)cyclohex-2-en-1-one 220.35 5315607 BXGC0009386 Isogermafurene C15H20O HICAMHOOTMOHPA-UHFFFAOYSA-N CC(=C)C1CC2=C(CC1(C)C=C)OC=C2C InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3 6-ethenyl-3,6-dimethyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydro-1-benzofuran 216.32 572766 BXGC0009387 Ipomeamaronol C15H22O4 LKVKWNDXOWODLO-UHFFFAOYSA-N CC(CO)CC(=O)CC1(C)CCC(O1)C1=COC=C1 InChI=1S/C15H22O4/c1-11(9-16)7-13(17)8-15(2)5-3-14(19-15)12-4-6-18-10-12/h4,6,10-11,14,16H,3,5,7-9H2,1-2H3 1-[5-(furan-3-yl)-2-methyloxolan-2-yl]-5-hydroxy-4-methylpentan-2-one 266.33 213591 BXGC0009388 Nepetaside C16H26O8 CUIDBUWFCFYEPL-UHFFFAOYSA-N CC1C(CC2C1C(=O)OCC2C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3 4,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydrocyclopenta[c]pyran-1-one 346.37 14020067 BXGC0009389 p-Mentha-2,4-diene C10H16 AAIXZDBTEWDLSG-UHFFFAOYSA-N CC(C)C1=CCC(C)C=C1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6-9H,5H2,1-3H3 5-methyl-2-(propan-2-yl)cyclohexa-1,3-diene 136.23 6428962 BXGC0009390 Mintsulfide C15H24S HVLGGQYBXOJMLO-UHFFFAOYSA-N CC(C)C1CCC2(C)C3CCC(=C)C(S3)C12 InChI=1S/C15H24S/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3 2-methyl-8-methylidene-5-(propan-2-yl)-11-thiatricyclo[5.3.1.02,?]undecane 236.42 14564587 BXGC0009391 Lucidone C C24H36O5 JEVOHZHOHSNOGF-UHFFFAOYSA-N CC(=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C24H36O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16-18,26,28-29H,7-11H2,1-6H3 14-acetyl-5,9,12-trihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-17-one 404.54 14109415 BXGC0009392 1-(3-Furanyl)-6,7-dihydroxy-4,8-dimethyl-1-nonanone C15H24O4 PRLJTIPWGNRUNG-UHFFFAOYSA-N CC(C)C(O)C(O)CC(C)CCC(=O)C1=COC=C1 InChI=1S/C15H24O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,14-15,17-18H,4-5,8H2,1-3H3 1-(furan-3-yl)-6,7-dihydroxy-4,8-dimethylnonan-1-one 268.35 47945 BXGC0009393 3,11,12-Trihydroxy-1(10)-spirovetiven-2-one C15H24O4 DQOOWVDEQWNBKX-UHFFFAOYSA-N CC1C(O)C(=O)C=C(C)C11CCC(C1)C(C)(O)CO InChI=1S/C15H24O4/c1-9-6-12(17)13(18)10(2)15(9)5-4-11(7-15)14(3,19)8-16/h6,10-11,13,16,18-19H,4-5,7-8H2,1-3H3 2-(1,2-dihydroxypropan-2-yl)-9-hydroxy-6,10-dimethylspiro[4.5]dec-6-en-8-one 268.35 539964 BXGC0009394 beta-Bourbonene C15H24 YIRAHEODBQONHI-UHFFFAOYSA-N CC(C)C1CCC2(C)C3CCC(=C)C3C12 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3 1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[5.3.0.02,?]decane 204.35 324224 BXGC0009395 Umbellifolide C15H20O4 MIRSLSRVCIOISZ-UHFFFAOYSA-N CC(=O)CCCC1(C)CC2OC(=O)C(=C)C2CC1=O InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3 6-methyl-3-methylidene-6-(4-oxopentyl)-octahydro-1-benzofuran-2,5-dione 264.32 13889981 BXGC0009396 beta-Guaiene C15H24 GIBQERSGRNPMEH-UHFFFAOYSA-N CC1CCC2=C1CC(CCC2C)=C(C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3 1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene 204.35 6949 BXGC0009397 Jangomolide C26H28O8 ZYPFSBYGJYBBBK-GLEICTKYSA-N [H][C@]12OC(C)(C)C3CC(=O)[C@]4(C)C(CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@@]456)C4=COC=C4)[C@]13C=CC(=O)O2 InChI=1S/C26H28O8/c1-22(2)15-11-16(27)24(4)14(25(15)9-6-17(28)31-21(25)34-22)5-8-23(3)18(13-7-10-30-12-13)32-20(29)19-26(23,24)33-19/h6-7,9-10,12,14-15,18-19,21H,5,8,11H2,1-4H3/t14?,15?,18-,19+,21-,23-,24-,25-,26+/m0/s1 (2S,7R,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,?.02,1?.01?,1?.01?,2?]docos-3-ene-5,12,17-trione 468.5 BXGC0009398 Turmerone C15H22O FZPYMZUVXJUAQA-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1=CCC(C)=CC1 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3 2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one 218.33 14367556 BXGC0009399 Retrocalamin C24H30O9 HMNKPIJMXBZMJF-IHGWNHGOSA-N COC(=O)C[C@H](O)[C@@]1(C)CC(=O)C(O)[C@]2(C)C1CC[C@@]1(C)[C@@H](OC(=O)[C@H]3O[C@@]213)C1=COC=C1 InChI=1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14?,15-,17?,18-,19+,21-,22-,23-,24+/m0/s1 methyl (3S)-3-[(1R,2S,6S,10S,11R,14S)-11-(furan-3-yl)-3-hydroxy-2,6,10-trimethyl-4,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,1?.02,?]pentadecan-6-yl]-3-hydroxypropanoate 462.49 131752313 BXGC0009400 7(14)-Isodaucen-10-one C15H24O JBOONPKUPONSIB-UHFFFAOYSA-N CC(C)C1CCC2(C)C1CC(=C)CCC2=O InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(12)9-11(3)5-6-14(15)16/h10,12-13H,3,5-9H2,1-2,4H3 3a-methyl-7-methylidene-1-(propan-2-yl)-decahydroazulen-4-one 220.35 15118057 BXGC0009401 Pterosin J C14H17ClO2 QKHXGZXWZRQICQ-UHFFFAOYSA-N CC1C(O)C2=C(C1=O)C(C)=C(CCCl)C(C)=C2 InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3 6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one 252.74 5320786 BXGC0009402 Lactarazulene C15H16 KFLXZUPIDNPCSD-UHFFFAOYSA-N CC(=C)C1=CC2=C(C)C=CC2=C(C)C=C1 InChI=1S/C15H16/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-9H,1H2,2-4H3 1,4-dimethyl-7-(prop-1-en-2-yl)azulene 196.29 3083592 BXGC0009403 Lactarofulvene C15H16 YYIAVHDWWCIAMQ-UHFFFAOYSA-N CC(=C)C1=CC2=C(C=CC2=C)C(C)=CC1 InChI=1S/C15H16/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-6,8-9H,1,4,7H2,2-3H3 4-methyl-1-methylidene-7-(prop-1-en-2-yl)-1,6-dihydroazulene 196.29 12304930 BXGC0009404 Vulgarone B C15H22O KTPOZFYJWLGJGH-UHFFFAOYSA-N CC1=CC(=O)C2C3C1C2(C)CCCC3(C)C InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3 2,6,6,11-tetramethyltricyclo[5.4.0.02,?]undec-10-en-9-one 218.33 530428 CHEMBL2272434 BXGC0009405 Acoric acid C15H24O4 ZIOCYJNRYIRTQD-ZETOZRRWSA-N CC(C)C(=O)[C@]1(CC[C@@H](C)C(=O)C1)[C@@H](C)CC(O)=O InChI=1S/C15H24O4/c1-9(2)14(19)15(11(4)7-13(17)18)6-5-10(3)12(16)8-15/h9-11H,5-8H2,1-4H3,(H,17,18)/t10-,11+,15+/m1/s1 (3S)-3-[(1S,4R)-4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid 268.35 25750964 BXGC0009406 Bicycloelemene C15H24 LKQMMFFQYMYQOJ-UHFFFAOYSA-N CC(=C)C1C2C(CCC1(C)C=C)C2(C)C InChI=1S/C15H24/c1-7-15(6)9-8-11-13(14(11,4)5)12(15)10(2)3/h7,11-13H,1-2,8-9H2,3-6H3 3-ethenyl-3,7,7-trimethyl-2-(prop-1-en-2-yl)bicyclo[4.1.0]heptane 204.35 76419358 BXGC0009407 Maalialcohol C15H26O CJRKEDMYNFITCQ-MUGBGTHKSA-N [H][C@]12[C@H]3[C@@H](CC[C@]1(C)CCC[C@]2(C)O)C3(C)C InChI=1S/C15H26O/c1-13(2)10-6-9-14(3)7-5-8-15(4,16)12(14)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15+/m1/s1 (1aR,1bS,2S,5aS,7aR)-1,1,2,5a-tetramethyl-decahydro-1H-cyclopropa[a]naphthalen-2-ol 222.37 10944069 BXGC0009408 gamma-Himachalene C15H24 PUWNTRHCKNHSAT-UHFFFAOYSA-N CC1=CC2C(CC1)C(C)=CCCC2(C)C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3 3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene 204.36 577062 BXGC0009409 7-Methyl-3-methylene-1,6-octadiene C10H16 UAHWPYUMFXYFJY-UHFFFAOYSA-N CC(C)=CCCC(=C)C=C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 7-methyl-3-methylideneocta-1,6-diene 136.24 31253 CHEMBL455491 BXGC0009410 Isolimonic acid C26H34O10 JSDNZHXBKWCZDG-RWQHKGFASA-N CC1(C)OC[C@]2(C(O)CC(O)=O)C1CC(=O)[C@]1(C)C2CC[C@@](C)([C@@H](O)C2=COC=C2)[C@@]11O[C@@H]1C(O)=O InChI=1S/C26H34O10/c1-22(2)15-9-16(27)24(4)14(25(15,12-35-22)17(28)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14?,15?,17?,19-,20+,23-,24-,25+,26+/m0/s1 (3'S,5aR,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(R)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxo-decahydro-1H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid 506.54 131752314 BXGC0009411 Absintholide C30H38O8 ANVQPXYQHSOZNE-UMDUJLOZSA-N [H][C@@]12C(=O)[C@@](C)(C3=C1[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]31)[C@@]1([H])[C@H](O)C3=C([C@H]4OC(=O)[C@@H](C)[C@@H]4CC[C@]3(C)O)[C@@]21C InChI=1S/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,19-23,31,35-36H,7-10H2,1-6H3/t11-,12-,13-,14-,19-,20+,21-,22-,23-,27-,28-,29-,30-/m0/s1 (1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.02,1?.03,12.0?,?.01?,2?.01?,21]hexacosa-3(12),16(25)-diene-6,19,26-trione 526.62 101087895 BXGC0009412 5-Acetyl-2,4-dimethyloxazole C7H9NO2 YJWCNOMJKJYKLQ-UHFFFAOYSA-N CC(=O)C1=C(C)N=C(C)O1 InChI=1S/C7H9NO2/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3 1-(dimethyl-1,3-oxazol-5-yl)ethan-1-one 139.15 318418 BXGC0009413 2-Acetyloxazole C5H5NO2 QCDUAXSWPGEYBB-UHFFFAOYSA-N CC(=O)C1=NC=CO1 InChI=1S/C5H5NO2/c1-4(7)5-6-2-3-8-5/h2-3H,1H3 1-(1,3-oxazol-2-yl)ethan-1-one 111.1 19782729 BXGC0009414 alpha-Methyl-2-furanacrolein C8H8O2 ZNBXZUKDRRRQJK-FNORWQNLSA-N C\C(C=O)=C/C1=CC=CO1 InChI=1S/C8H8O2/c1-7(6-9)5-8-3-2-4-10-8/h2-6H,1H3/b7-5+ (2E)-3-(furan-2-yl)-2-methylprop-2-enal 136.15 6210220 BXGC0009415 3-Hydroxycycloart-24-en-21-oic acid C30H48O3 ATCKKDRMJPISRM-UHFFFAOYSA-N CC(C)=CCCC(C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C)C(O)=O InChI=1S/C30H48O3/c1-19(2)8-7-9-20(25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h8,20-24,31H,7,9-18H2,1-6H3,(H,32,33) 2-{6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl}-6-methylhept-5-enoic acid 456.7 14486857 BXGC0009416 3-(2-Hydroxy-4-methylphenyl)-2-butanone C11H14O2 YWKYLGVKGIAHDU-UHFFFAOYSA-N CC(C(C)=O)C1=C(O)C=C(C)C=C1 InChI=1S/C11H14O2/c1-7-4-5-10(11(13)6-7)8(2)9(3)12/h4-6,8,13H,1-3H3 3-(2-hydroxy-4-methylphenyl)butan-2-one 178.23 20472052 BXGC0009417 2-(2-Hydroxy-4-methylphenyl)-3-pentanone C12H16O2 XKKGHYTULRMGQQ-UHFFFAOYSA-N CCC(=O)C(C)C1=C(O)C=C(C)C=C1 InChI=1S/C12H16O2/c1-4-11(13)9(3)10-6-5-8(2)7-12(10)14/h5-7,9,14H,4H2,1-3H3 2-(2-hydroxy-4-methylphenyl)pentan-3-one 192.25 86079579 BXGC0009418 Peperinic acid C10H14O3 LBNWZGLSMCTAQB-UHFFFAOYSA-N CC1CCC2=C(C)C(=O)OC2(O)C1 InChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3 7a-hydroxy-3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one 182.22 156203 BXGC0009419 4,7-Dihydro-5-(4-methyl-3-pentenyl)-1,2,3-trithiepin C10H16S3 SKNZXXPBLPEMIO-UHFFFAOYSA-N CC(C)=CCCC1=CCSSSC1 InChI=1S/C10H16S3/c1-9(2)4-3-5-10-6-7-11-13-12-8-10/h4,6H,3,5,7-8H2,1-2H3 5-(4-methylpent-3-en-1-yl)-4,7-dihydro-1,2,3-trithiepine 232.43 131752315 BXGC0009420 3-(4-Methyl-3-pentenyl)thiophene C10H14S UAGFAMQTBLSQSU-UHFFFAOYSA-N CC(C)=CCCC1=CSC=C1 InChI=1S/C10H14S/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3 3-(4-methylpent-3-en-1-yl)thiophene 166.28 566107 BXGC0009421 Egomaketone C10H12O2 MGIXHQSSTZKVOO-UHFFFAOYSA-N CC(C)=CCC(=O)C1=COC=C1 InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3 1-(furan-3-yl)-4-methylpent-3-en-1-one 164.2 42978 BXGC0009422 Ocimen quintoxide C10H18O LPEYLSKLVYWOEQ-YVMONPNESA-N C\C=C(\C)C1CCC(C)(C)O1 InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3/b8-5- 5-[(2Z)-but-2-en-2-yl]-2,2-dimethyloxolane 154.25 6436627 BXGC0009423 beta-Atlantone C15H22O LRDZCBICVMXPBB-UHFFFAOYSA-N CC(C)=CC(=O)CC(=C)C1CCC(C)=CC1 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,14H,4,6-8,10H2,1-3H3 6-methyl-2-(4-methylcyclohex-3-en-1-yl)hepta-1,5-dien-4-one 218.33 13967857 BXGC0009424 Carindone C31H44O6 SKUVBRVOKSCXDJ-UHFFFAOYSA-N CC1=C2CC(CCC2(C)C2OC3(CC4(C)CCC(CC4=C(C)C3=O)C(C)(C)O)C(=O)C2C1=O)C(C)(C)O InChI=1S/C31H44O6/c1-16-21-14-19(28(5,6)36)10-12-30(21,8)26-22(23(16)32)25(34)31(37-26)15-29(7)11-9-18(27(3,4)35)13-20(29)17(2)24(31)33/h18-19,22,26,35-36H,9-15H2,1-8H3 6,7'-bis(2-hydroxypropan-2-yl)-4,5',8a,9'a-tetramethyl-3,3'a,4',5,6,6',7,7',8,8',8a,9',9'a,9'b-tetradecahydro-1H,3'H-spiro[naphthalene-2,2'-naphtho[1,2-b]furan]-3,3',4'-trione 512.68 101316738 BXGC0009425 Rishitinol C15H22O2 CHZJSQCDRSPCMD-UHFFFAOYSA-N CC1=C2CC(O)C(CC2=C(C)C=C1)C(C)(C)O InChI=1S/C15H22O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-6,13-14,16-17H,7-8H2,1-4H3 3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol 234.33 12314974 BXGC0009426 Isopropylcyclohexane C9H18 GWESVXSMPKAFAS-UHFFFAOYSA-N CC(C)C1CCCCC1 InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3 propan-2-ylcyclohexane 126.24 12763 BXGC0009427 Isoshyobunone C15H24O YMIHAYABXZORPU-UHFFFAOYSA-N CC(C)C1CCC(C)(C=C)C(=C(C)C)C1=O InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3 3-ethenyl-3-methyl-6-(propan-2-yl)-2-(propan-2-ylidene)cyclohexan-1-one 220.35 12304470 BXGC0009428 Geijerone C12H18O TYUCDLXRFGFSBR-UHFFFAOYSA-N CC(=C)C1CC(=O)CCC1(C)C=C InChI=1S/C12H18O/c1-5-12(4)7-6-10(13)8-11(12)9(2)3/h5,11H,1-2,6-8H2,3-4H3 4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexan-1-one 178.27 13919499 BXGC0009429 Xanthorrhizol C15H22O FKWGCEDRLNNZOZ-UHFFFAOYSA-N CC(CCC=C(C)C)C1=CC(O)=C(C)C=C1 InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3 2-methyl-5-(6-methylhept-5-en-2-yl)phenol 218.33 520468 BXGC0009430 alpha-Bisabolol oxide A C15H26O2 WJHRAVIQWFQMKF-UHFFFAOYSA-N CC1=CCC(CC1)C1(C)CCC(O)C(C)(C)O1 InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3 2,2,6-trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-ol 238.37 90806 BXGC0009431 alpha-Bisabolol oxide B C15H26O2 RKBAYVATPNYHLW-UHFFFAOYSA-N CC1=CCC(CC1)C1(C)CCC(O1)C(C)(C)O InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3 2-[5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol 238.37 117301 BXGC0009432 10,11-Dihydro-6-oxoatlantone C15H22O2 KXTCYNARSLCXMW-WQLSENKSSA-N CC(C)CC(=O)\C=C(\C)C1CC=C(C)C(=O)C1 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5,8,10,13H,6-7,9H2,1-4H3/b12-8- 2-methyl-5-[(2Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohex-2-en-1-one 234.33 101289687 BXGC0009433 Lucidenic acid D1 C27H34O7 LCFUTECDUKUAFQ-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C27H34O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-14,16H,7-12H2,1-6H3,(H,31,32) 4-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}pentanoic acid 470.55 14109376 BXGC0009434 Calamusenone C15H22O WJQUHMZHLUTNPJ-UHFFFAOYSA-N CC1CCC2=C1CC(=C(C)C)C(=O)CC2C InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3 1,4-dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulen-6-one 218.33 91748856 BXGC0009435 4,7(11)-Guaiadien-8-one C15H22O KOBSLTSXWKEUCB-UHFFFAOYSA-N CC1CC(=O)C(CC2=C(C)CCC12)=C(C)C InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h11-12H,5-8H2,1-4H3 3,8-dimethyl-5-(propan-2-ylidene)-1,2,4,5,6,7,8,8a-octahydroazulen-6-one 218.33 75582266 BXGC0009436 epsilon-Bulgarene C15H24 NOLWRMQDWRAODO-UHFFFAOYSA-N CC(C)C1CCC(=C)C2CCC(=C)CC12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,13-15H,3-9H2,1-2H3 1,6-dimethylidene-4-(propan-2-yl)-decahydronaphthalene 204.35 520461 BXGC0009437 omega-Cadinene C15H24 SUSBMOMALMMAGH-UHFFFAOYSA-N CC(C)C1CCC(C)=C2CC=C(C)CC12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,10,13,15H,6-9H2,1-4H3 4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,8,8a-hexahydronaphthalene 204.35 10375655 BXGC0009438 alpha-Corocalene C15H20 VTUZIFHLLUSULC-UHFFFAOYSA-N CC(C)C1=C2C=C(C)CCC2=C(C)C=C1 InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8-10H,5,7H2,1-4H3 3,8-dimethyl-5-(propan-2-yl)-1,2-dihydronaphthalene 200.32 5316074 BXGC0009439 alpha-Cadinene C15H24 QMAYBMKBYCGXDH-KKUMJFAQSA-N [H][C@@]12CCC(C)=C[C@@]1([H])[C@@H](CC=C2C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1 (1S,4aR,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene 204.35 12306048 BXGC0009440 gamma-Muurolene C15H24 WRHGORWNJGOVQY-UHFFFAOYSA-N CC(C)C1CCC(=C)C2CCC(C)=CC12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3 7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene 204.36 15094 BXGC0009441 Humuladienone C15H24O XWFINABYEHNSEP-CGBKSYCJSA-N CC1C\C=C/C(C)(C)C\C=C(C)/CCC1=O InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,13H,6-8,11H2,1-4H3/b10-5-,12-9- (4Z,8Z)-2,6,6,9-tetramethylcycloundeca-4,8-dien-1-one 220.35 101297706 BXGC0009442 Humulene epoxide I C15H24O RKQDKXOBRXTSFS-QZFXXANLSA-N C\C1=C\CCC2(C)OC2CC(C)(C)\C=C/C1 InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8- (4Z,7Z)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene 220.35 22559443 BXGC0009443 Humulene epoxide II C15H24O QTGAEXCCAPTGLB-QZFXXANLSA-N C\C1=C\CC(C)(C)\C=C/CC2(C)OC2CC1 InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8- (3Z,7Z)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene 220.35 23274265 BXGC0009444 Humulenol I C15H24O NMGJCQNNUTYSJJ-XDPIJNQUSA-N C\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C1 InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7- (4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol 220.35 101417891 BXGC0009445 Humulenol II C15H24O ZHCPVYWHSOILQL-CGBKSYCJSA-N C\C1=C\CC(C)(C)\C=C/CC(=C)C(O)CC1 InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,14,16H,2,6-8,11H2,1,3-4H3/b10-5-,12-9- (4Z,8Z)-6,6,9-trimethyl-2-methylidenecycloundeca-4,8-dien-1-ol 220.35 102115341 BXGC0009446 Humulol C15H26O ZLMAVMBYWKVCLV-IMWXLZLDSA-N C\C1=C/CC(C)(C)\C=C\CC(C)(O)CCC1 InChI=1S/C15H26O/c1-13-7-5-10-15(4,16)11-6-9-14(2,3)12-8-13/h6,8-9,16H,5,7,10-12H2,1-4H3/b9-6+,13-8+ (3E,7E)-1,5,5,8-tetramethylcycloundeca-3,7-dien-1-ol 222.37 14093951 BXGC0009447 beta-Humulene C15H24 HAVYZKHVTLAPDZ-PRUKLFJYSA-N C\C1=C\CC(C)(C)\C=C/CC(=C)CCC1 InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10- (1Z,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene 204.35 21159064 BXGC0009448 alpha-Sinensal C15H22O PFSTYGCNVAVZBK-KVDYQJCMSA-N C\C(CC\C=C(\C)C=O)=C/C\C=C(\C)C=C InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8-,14-9+,15-11- (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal 218.33 BXGC0009449 5-Isopropyl-2-(2-methylpropyl)-2-cyclohexen-1-one C13H22O RRVUWHZNUXPZBP-UHFFFAOYSA-N CC(C)CC1=CCC(CC1=O)C(C)C InChI=1S/C13H22O/c1-9(2)7-12-6-5-11(10(3)4)8-13(12)14/h6,9-11H,5,7-8H2,1-4H3 2-(2-methylpropyl)-5-(propan-2-yl)cyclohex-2-en-1-one 194.31 101413677 BXGC0009450 Pterosin H C15H19ClO CPNGMVOUDSBLOG-UHFFFAOYSA-N CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCCl InChI=1S/C15H19ClO/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7H,5-6,8H2,1-4H3 6-(2-chloroethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one 250.76 135029 BXGC0009451 Pterosin N C14H18O3 FQLXILLXEWJGFO-UHFFFAOYSA-N CC1=CC2=C(C(=O)C(C)(O)C2)C(C)=C1CCO InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3 2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one 234.29 148710 BXGC0009452 Rosmadial C20H24O5 JBWRHBJFAVSAMJ-UHFFFAOYSA-N CC(C)C1=C(O)C2=C(C(C=O)=C1)C1(CCCC(C)(C)C1C=O)C(=O)O2 InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3 7-hydroxy-3',3'-dimethyl-2-oxo-6-(propan-2-yl)-2H-spiro[1-benzofuran-3,1'-cyclohexane]-2',4-dicarbaldehyde 344.4 72996596 BXGC0009453 Carnocin CP 5 C23H19N3O5S QGGNFPVBCAGWRP-UHFFFAOYSA-N CC(=O)NC1=CC=C(C=C1)S(=O)(=O)[N-]C1C(C(=O)C2=CC=CC=C2C1=O)[N+]1=CC=CC=C1 InChI=1S/C23H19N3O5S/c1-15(27)24-16-9-11-17(12-10-16)32(30,31)25-20-21(26-13-5-2-6-14-26)23(29)19-8-4-3-7-18(19)22(20)28/h2-14,20-21H,1H3,(H,24,27) 1-{3-[(4-acetamidobenzenesulfonyl)azanidyl]-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl}-1lambda5-pyridin-1-ylium 449.48 389574 CHEMBL2007564 BXGC0009454 Carnocin U I49 C22H26N2O OUUJTVZTPFJGMR-HKOYGPOVSA-N CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1 InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+ 4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile 334.45 BXGC0009455 Glycycoumarin C21H20O6 NZYSZZDSYIBYLC-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(C(=O)O2)C1=C(O)C=C(O)C=C1 InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one 368.38 5317756 50325943 CHEMBL1223642 BXGC0009456 Romucosine H C21H23NO6 JWSAYTXQWHOMHU-UHFFFAOYSA-N COC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C(O)=C(OC)C=C1 InChI=1S/C21H23NO6/c1-25-14-6-5-11-9-13-16-12(7-8-22(13)21(24)28-4)10-15(26-2)20(27-3)18(16)17(11)19(14)23/h5-6,10,13,23H,7-9H2,1-4H3 methyl 3-hydroxy-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate 385.41 78385443 BXGC0009457 Isopropyl 2-methylpropanoate C7H14O2 WVRPFQGZHKZCEB-UHFFFAOYSA-N CC(C)OC(=O)C(C)C InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3 propan-2-yl 2-methylpropanoate 130.18 12044 BXGC0009458 4-O-alpha-D-Galactopyranosylcalystegine B2 C13H23NO9 IWKGAFMTKIYREN-UHFFFAOYSA-N OCC1OC(OC2C3CCC(O)(N3)C(O)C2O)C(O)C(O)C1O InChI=1S/C13H23NO9/c15-3-5-6(16)7(17)8(18)12(22-5)23-10-4-1-2-13(21,14-4)11(20)9(10)19/h4-12,14-21H,1-3H2 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol 337.32 75092867 BXGC0009459 Bn-NCC-1 C37H40N4O11 GVQYIMKPSDOTAH-UHFFFAOYSA-N CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,5 2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid 716.73 131752318 BXGC0009460 Bn-NCC-2 C40H48N4O13 KHUYAPOQDBVQNV-UHFFFAOYSA-N CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC3OC(CO)C(O)C(O)C3O)C(C)=C(N1)C=O)=C2C InChI=1S/C40H48N4O13/c1-6-19-15(2)23(44-38(19)53)11-22-17(4)21(7-8-28(47)48)32(42-22)30-31(39(54)55)35(50)29-18(5)24(43-33(29)30)12-25-20(16(3)26(13-45)41-25)9-10-56-40-37(52)36(51)34(49)27(14-46)57-40/h6,13,23,27,30-31,34,36-37,40-43,46,49,51-52H,1,7-12, 6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-4-methyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta 792.83 131752319 BXGC0009461 Azaspiracid 3 C46H69NO12 XGHMSEQYABFWLF-JXMROGBWSA-N CC1CNC2(CC3OC4(CC(=C)C5OC(O)(CCC5C)C(O)C5CC6OC7(CCC8(CC=CC(O8)\C=C\CCC(O)=O)O7)C(C)CC6O5)CC(C)CC(O4)C3O2)C(C)C1 InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8 (4E)-5-(2-{hydroxy[2-hydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.02,?]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-p 828.04 77519847 BXGC0009462 Azaspiracid 4 C46H69NO13 ZTTACMNCQPVUOH-MDZDMXLPSA-N CC1CNC2(CC3OC4(CC(=C)C5OC(O)(CCC5C)C(O)C5CC6OC7(CCC8(CC=CC(O8)\C=C\C(O)CC(O)=O)O7)C(C)CC6O5)CC(C)CC(O4)C3O2)C(C)C1 InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)29(5)16-26(2)24-47-44)56-43(21-25,55-35)22-28(4)39-27(3)11-13-45(52,59-39)41(51)36-20-34-33(53-36)18-30(6)46(57-34)15-14-42(60-46)12-7-8-32(54-42)10-9-31(48)19-38(49)50/h7-10,25-27,29-37,39-41,47-48,51-52H (4E)-3-hydroxy-5-(2-{hydroxy[2-hydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.02,?]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolan 844.04 131752320 BXGC0009463 Azaspiracid 5 C46H69NO13 LSYSMWZQLCJTKR-JXMROGBWSA-N CC1CNC2(CC3OC4(CC(=C)C5OC(O)(CC(O)C5C)C(O)C5CC6OC7(CCC8(CC=CC(O8)\C=C\CCC(O)=O)O7)C(C)CC6O5)CC(C)CC(O4)C3O2)C(C)C1 InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-11,25-26,28-37,39-41,47-48,51-5 (4E)-5-(2-{[2,4-dihydroxy-5-methyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.02,?]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl](hydroxy)methyl}-6-methyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5' 844.04 131752321 BXGC0009464 Azaspiracid 2 C48H73NO12 FWMJPUBOGPIFOU-PKNBQFBNSA-N CC1CNC2(CC3OC4(CC(=C)C5OC(O)(C(O)C6CC7OC8(CCC9(CC(C)=CC(O9)\C=C\CCC(O)=O)O8)C(C)CC7O6)C(C)CC5C)CC(C)CC(O4)C3O2)C(C)C1 InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52- (4E)-5-(2-{hydroxy[2-hydroxy-3,5-dimethyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.02,?]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-4'',6-dimethyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolan 856.09 77519848 BXGC0009465 Rhamnazin 3-sophoroside C29H34O17 WPIJGCCJUFCJAE-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1 InChI=1S/C29H34O17/c1-40-11-6-13(33)18-15(7-11)42-25(10-3-4-12(32)14(5-10)41-2)26(21(18)36)45-29-27(23(38)20(35)17(9-31)44-29)46-28-24(39)22(37)19(34)16(8-30)43-28/h3-7,16-17,19-20,22-24,27-35,37-39H,8-9H2,1-2H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one 654.57 131752322 BXGC0009466 (+)-Fargesin C21H22O6 AWOGQCSIVCQXBT-UHFFFAOYSA-N COC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C2OCOC2=C1 InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3 5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole 370.4 5320622 BXGC0009467 Panaxadiol C30H52O3 PVLHOJXLNBFHDX-UHFFFAOYSA-N CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C)C1(C)CCCC(C)(C)O1 InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3 2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecane-5,16-diol 460.73 328778 BXGC0009468 Panaxatriol C30H52O4 QFJUYMMIBFBOJY-UHFFFAOYSA-N CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C)C1(C)CCCC(C)(C)O1 InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3 2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecane-5,8,16-triol 476.73 328779 BXGC0009469 Bornyl formate C11H18O2 RDWUNORUTVEHJF-UHFFFAOYSA-N CC1(C)C2CCC1(C)C(C2)OC=O InChI=1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl formate 182.26 518472 BXGC0009470 xi-Pinol C10H16O SKBXVAOMEVOTGJ-UHFFFAOYSA-N CC1=CCC2CC1OC2(C)C InChI=1S/C10H16O/c1-7-4-5-8-6-9(7)11-10(8,2)3/h4,8-9H,5-6H2,1-3H3 4,7,7-trimethyl-6-oxabicyclo[3.2.1]oct-3-ene 152.23 101153 BXGC0009471 Isorhamnetin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside] C37H38O18 NACZCQPMPCWDEE-BJMVGYQFSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C37H38O18/c1-15-27(43)31(47)35(55-36-32(48)30(46)28(44)24(53-36)14-50-25(42)10-5-16-3-7-18(38)8-4-16)37(51-15)54-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-5+ {6-[(2-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 770.69 21159149 BXGC0009472 Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] C33H40O20 LYHLDPZVLVMMLI-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C33H40O20/c1-10-20(38)24(42)27(45)31(49-10)48-9-18-22(40)25(43)30(53-32-26(44)21(39)15(37)8-47-32)33(51-18)52-29-23(41)19-14(36)6-12(34)7-17(19)50-28(29)11-3-4-13(35)16(5-11)46-2/h3-7,10,15,18,20-22,24-27,30-40,42-45H,8-9H2,1-2H3 3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 756.66 76021799 BXGC0009473 Isorhamnetin 3-O-[b-D-glucopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] C34H42O21 IPNYNJAPZARORI-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C34H42O21/c1-10-20(39)24(43)27(46)32(50-10)49-9-18-22(41)26(45)31(55-33-28(47)25(44)21(40)17(8-35)52-33)34(53-18)54-30-23(42)19-14(38)6-12(36)7-16(19)51-29(30)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 786.68 14309660 BXGC0009474 Geranyl 2-methylpropanoate C14H24O2 OGJYXQFXLSCKTP-LCYFTJDESA-N CC(C)C(=O)OC\C=C(\C)CCC=C(C)C InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9- (2Z)-3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate 224.34 5365991 BXGC0009475 (+)-7-epi-Syringaresinol 4'-glucoside C28H36O13 WEKCEGQSIIQPAQ-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3 2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 580.58 4486984 BXGC0009476 3,4',5,6-Tetrahydroxy-3',7-dimethoxyflavone 3-glucuronide C23H22O14 VEAQUGWEICGLMM-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C(O)=C(OC)C=C2O1 InChI=1S/C23H22O14/c1-33-9-5-7(3-4-8(9)24)19-20(36-23-18(30)16(28)17(29)21(37-23)22(31)32)15(27)12-10(35-19)6-11(34-2)13(25)14(12)26/h3-6,16-18,21,23-26,28-30H,1-2H3,(H,31,32) 6-{[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 522.41 131752323 BXGC0009477 3,3',5,6-Tetrahydroxy-4',7-dimethoxyflavone 3-glucuronide C23H22O14 TTZIHUKKIDPTQT-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C(O)=C(OC)C=C2O1 InChI=1S/C23H22O14/c1-33-9-4-3-7(5-8(9)24)19-20(36-23-18(30)16(28)17(29)21(37-23)22(31)32)15(27)12-10(35-19)6-11(34-2)13(25)14(12)26/h3-6,16-18,21,23-26,28-30H,1-2H3,(H,31,32) 6-{[5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 522.41 85306736 BXGC0009478 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone 3-glucuronide C24H24O14 LURNGPWLQCDCBE-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C(O)=C(OC)C=C2O1 InChI=1S/C24H24O14/c1-33-9-5-4-8(6-10(9)34-2)20-21(37-24-19(30)17(28)18(29)22(38-24)23(31)32)16(27)13-11(36-20)7-12(35-3)14(25)15(13)26/h4-7,17-19,22,24-26,28-30H,1-3H3,(H,31,32) 6-{[2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 536.44 85364009 BXGC0009479 3,3',5-Trihydroxy-4'-methoxy-6,7-methylenedioxyflavone 3-glucuronide C23H20O14 ZPQIJJKOFIOFNV-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1 InChI=1S/C23H20O14/c1-32-9-3-2-7(4-8(9)24)18-20(36-23-17(29)15(27)16(28)21(37-23)22(30)31)14(26)12-10(35-18)5-11-19(13(12)25)34-6-33-11/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31) 3,4,5-trihydroxy-6-{[9-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}oxane-2-carboxylic acid 520.4 85388342 BXGC0009480 3,5-Dihydroxy-3',4'-dimethoxy-6,7-methylenedioxyflavone 3-glucuronide C24H22O14 MRRDNEKQNDQHAF-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(=O)C2=C(O)C3=C(OCO3)C=C2O1 InChI=1S/C24H22O14/c1-32-9-4-3-8(5-10(9)33-2)19-21(37-24-18(29)16(27)17(28)22(38-24)23(30)31)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31) 6-{[6-(3,4-dimethoxyphenyl)-9-hydroxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 534.42 73119625 BXGC0009481 4-Acetyl-2-prenylphenol glucoside C19H26O7 GVWZZKUSNVNWGC-UHFFFAOYSA-N CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C(C)=O InChI=1S/C19H26O7/c1-10(2)4-5-13-8-12(11(3)21)6-7-14(13)25-19-18(24)17(23)16(22)15(9-20)26-19/h4,6-8,15-20,22-24H,5,9H2,1-3H3 1-[3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethan-1-one 366.41 85134319 BXGC0009482 Enterocin 900 C31H33NO2 LSRSTEGFQPNESQ-UHFFFAOYSA-N C(CN1CCCC1)OC1=CC=C(C=C1)C1=C(OC2=C1C=C1CCCCCC1=C2)C1=CC=CC=C1 InChI=1S/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2 1-[2-(4-{5-phenyl-4-oxatricyclo[7.5.0.03,?]tetradeca-1,3(7),5,8-tetraen-6-yl}phenoxy)ethyl]pyrrolidine 451.6 207212 BXGC0009483 Myricetin 3-[galloyl-(->2)-4-acetyl-a-L-rhamnoside] C30H26O17 PYGGSPJDJQBCNV-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(C)=O InChI=1S/C30H26O17/c1-9-25(44-10(2)31)24(41)28(46-29(42)12-5-17(36)22(39)18(37)6-12)30(43-9)47-27-23(40)20-14(33)7-13(32)8-19(20)45-26(27)11-3-15(34)21(38)16(35)4-11/h3-9,24-25,28,30,32-39,41H,1-2H3 5-(acetyloxy)-2-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl 3,4,5-trihydroxybenzoate 658.52 21159144 BXGC0009484 Myricetin 3-neohesperidoside C27H30O17 LUITYVJNCILVDI-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C27H30O17/c1-7-16(33)20(37)22(39)26(40-7)44-25-21(38)18(35)14(6-28)42-27(25)43-24-19(36)15-10(30)4-9(29)5-13(15)41-23(24)8-2-11(31)17(34)12(32)3-8/h2-5,7,14,16,18,20-22,25-35,37-39H,6H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 626.52 73091600 BXGC0009485 4-Butyloxazole C7H11NO NREHHAUYDCWOQF-UHFFFAOYSA-N CCCCC1=COC=N1 InChI=1S/C7H11NO/c1-2-3-4-7-5-9-6-8-7/h5-6H,2-4H2,1H3 4-butyl-1,3-oxazole 125.17 17979794 BXGC0009486 5-Butyloxazole C7H11NO HVDQDMRCRULNJN-UHFFFAOYSA-N CCCCC1=CN=CO1 InChI=1S/C7H11NO/c1-2-3-4-7-5-8-6-9-7/h5-6H,2-4H2,1H3 5-butyl-1,3-oxazole 125.17 18000835 BXGC0009487 Photocitral A C10H16O JCDLXWAYWSJVTP-UHFFFAOYSA-N CC1CCC(C1C=O)C(C)=C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3 2-methyl-5-(prop-1-en-2-yl)cyclopentane-1-carbaldehyde 152.23 102684 BXGC0009488 1-O-beta-D-Glucopyranosylaloeemodin C21H20O10 SJFGNHVZJUSQBX-UHFFFAOYSA-N OCC1OC(OC2=CC(CO)=CC3=C2C(=O)C2=C(C=CC=C2O)C3=O)C(O)C(O)C1O InChI=1S/C21H20O10/c22-6-8-4-10-15(18(27)14-9(16(10)25)2-1-3-11(14)24)12(5-8)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2 8-hydroxy-3-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 432.38 44297818 BXGC0009489 Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide C33H34O23 ZXGPWPMIUHWEOJ-UHFFFAOYSA-N OC1C(O)C(OC2C(O)C(O)C(OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(O)=O)OC(C1O)C(O)=O InChI=1S/C33H34O23/c34-11-5-10(51-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47)6-14-15(11)12(35)7-13(52-14)8-1-3-9(4-2-8)50-31-22(42)16(36)18(38)24(53-31)28(44)45/h1-7,16-27,31-34,36-43H,(H,44,45)(H,46,47)(H,48,49) 6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 798.61 131752324 BXGC0009490 Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] C37H34O20 LNCLTICCQWMCNS-YCRREMRBSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC=C(C=C4)C4=CC(=O)C5=C(O)C=C(O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1 InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+ 6-({6-carboxy-2-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid 798.65 131752325 BXGC0009491 Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide C42H40O25 KZBJNNPIVYBZOA-XCVCLJGOSA-N OC1C(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2)OC(C(O)C1O)C(O)=O InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(46)63-35-29(51)27(49)34(39(58)59)66-42(35)67-36-30(52)28(50)33(38(56)57)65-41(36)60-17-8-4-15(5-9-17)21-13-20(45)24-19(44)11-18(12-22(24)62-21)61-40-31(53)25(47)26(48)32(64-40)37(54)55/h1-13,25-36,40-44,47-5 6-({2-[4-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 944.75 131752326 BXGC0009492 Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] C42H40O25 XBLARMNPRFOJOC-XCVCLJGOSA-N OC1C(OC2C(O)C(OC(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C=C4)OC(C(O)C3O)C(O)=O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)=O)OC(C(O)C1O)C(O)=O InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-5 6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 944.75 131752327 BXGC0009493 Apigenin 4'-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide C43H42O26 JLNNCTXIJCCWSU-YCRREMRBSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC=C(C=C4)C4=CC(=O)C5=C(O)C=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=C5O4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1 InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)44)3-9-24(47)65-36-30(52)28(50)35(40(59)60)68-43(36)69-37-31(53)29(51)34(39(57)58)67-42(37)62-16-6-4-15(5-7-16)21-13-20(46)25-19(45)11-17(12-23(25)64-21)63-41-32(54)26(48)27(49)33(66-41)38(55)56/h2-13,26-37,41-4 6-{[6-carboxy-2-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}phenoxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid 974.78 131752328 BXGC0009494 Apigenin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide C43H42O26 CZVPDCXYEOPQOQ-YCRREMRBSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1 InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)44)3-9-24(47)65-36-30(52)28(50)35(40(59)60)68-43(36)69-37-31(53)29(51)34(39(57)58)67-42(37)63-17-11-19(45)25-20(46)13-21(64-23(25)12-17)15-4-6-16(7-5-15)62-41-32(54)26(48)27(49)33(66-41)38(55)56/h2-13,26-37,41-4 6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid 974.78 131752329 BXGC0009495 Apigenin 7-[feruloyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide] C43H42O26 MMJTVJHRGLZENF-YCRREMRBSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=O)=C1 InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-11-19(46)25-20(47)13-21(63-23(25)12-17)15-4-6-16(44)7-5-15/h2-13,26-37,41-4 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid 974.78 131752330 BXGC0009496 Rhamnetin 3-sophoroside C28H32O17 CEZKIFXYWPTANH-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)=C(OC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)25(20(17)36)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one 640.54 71341751 BXGC0009497 5a,6a-Epoxy-7E-megastigmene-3b,9R-diol 9-glucoside C19H32O8 RIUMIKAUMHZQMP-AATRIKPKSA-N CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C12OC1(C)CC(O)CC2(C)C InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+ 2-{[(3E)-4-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 388.45 131752331 BXGC0009498 Cetyl myristoleate C30H58O2 DYIOQMKBBPSAFY-BENRWUELSA-N CCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCC InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-32-30(31)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12H,3-9,11,13-29H2,1-2H3/b12-10- hexadecyl (9Z)-tetradec-9-enoate 450.78 6443825 BXGC0009499 xi-3-Methylheptacosane C28H58 NTRHFQVDDLHZMZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC InChI=1S/C28H58/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(3)5-2/h28H,4-27H2,1-3H3 3-methylheptacosane 394.76 85690 BXGC0009500 xi-3-Methylpentacosane C26H54 VNSJCJLDAGMPAO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(C)CC InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3 3-methylpentacosane 366.71 189001 BXGC0009501 Balanitoside C51H84O23 YGVBGPSWCYFEAW-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H84O23/c1-20(19-66-45-40(62)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-42(64)39(61)43(31(18-54)71-47)72-48-44(38(60)35(57)30(17-53)70-48)73-46-41(63)36(58)33(55)22(3)6 2-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3 1065.2 131752332 BXGC0009502 Trigoneoside XIIIa C57H94O28 GJVYYBVWPSQRTC-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C57H94O28/c1-21(20-75-50-42(69)40(67)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)39(66)35(62)23(3)76-51)45(72)47(33(19-61)81-54)82-53-46(73)48(38(65)32(18-60)80-5 2-({3,5-dihydroxy-2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)ox 1227.34 85194599 BXGC0009503 Gibberellin A118 C19H24O6 XPVLCCOOMVYREG-VBFWKCISSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)CC[C@H](O)[C@@]21OC3=O InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19+/m1/s1 (1R,2R,5S,8S,9S,10R,11S,14S)-5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 100947719 BXGC0009504 Gibberellin GA126 C19H22O6 KGTGZKSZLCTQNX-UHFFFAOYSA-N CC12CC=CC3(OC1=O)C1CC(O)C4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)11(20)6-10(17)19-5-3-4-16(2,15(23)25-19)13(19)12(17)14(21)22/h3,5,10-13,20,24H,1,4,6-8H2,2H3,(H,21,22) 4,5-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 346.37 131752333 BXGC0009505 28-Galloylglucosylpomolate 3-arabinoside C48H70O17 MBFMXPAPAAZQQU-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C48H70O17/c1-22-10-15-48(42(59)65-41-37(57)35(55)34(54)28(63-41)21-61-39(58)23-18-25(49)32(52)26(50)19-23)17-16-45(5)24(38(48)47(22,7)60)8-9-30-44(4)13-12-31(43(2,3)29(44)11-14-46(30,45)6)64-40-36(56)33(53)27(51)20-62-40/h8,18-19,22,27-31,33-38,4 3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 919.06 131752334 BXGC0009506 Pisumsaponin I C51H80O21 UZZVCPOZXWRBFO-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC(=O)CC(O)=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C51H80O21/c1-22-32(57)34(59)38(63)43(66-22)71-40-35(60)33(58)25(20-52)67-44(40)72-41-37(62)36(61)39(42(64)65)70-45(41)69-28-12-13-48(5)26(49(28,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-29(68-31(56)17-30(54)55)47(24,4)15-16-50(23,51)7/h9,2 6-({9-[(2-carboxyacetyl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3 1029.17 85194431 BXGC0009507 Pisumsaponin II C48H76O18 FZHTWPLZNXRSGR-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)C=O)C(O)=O)C(O)C(O)C1O InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,20-21,23-38,40-42,4 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carb 941.11 85229712 BXGC0009508 (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one C8H7NO3 VMQBFYRBJKDACN-UHFFFAOYSA-N OC1OC2=CC=CC=C2NC1=O InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) 2-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one 165.15 322636 CHEMBL457386 BXGC0009509 Homoarecoline C9H15NO2 UNARQANIGOBIHM-UHFFFAOYSA-N CCOC(=O)C1=CCCN(C)C1 InChI=1S/C9H15NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h5H,3-4,6-7H2,1-2H3 ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate 169.22 34167 BXGC0009510 4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one C19H12O4 ZNAZPYKRTNDUEJ-UHFFFAOYSA-N OC1=CC2=C(C=CC3=C2C(=CC=C3)C1=O)C1=CC(O)=C(O)C=C1 InChI=1S/C19H12O4/c20-15-7-5-11(8-16(15)21)12-6-4-10-2-1-3-13-18(10)14(12)9-17(22)19(13)23/h1-9,20-22H 4-(3,4-dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one 304.3 10892036 BXGC0009511 Verimol B C18H20O5 PCUOEOPTDCUNQQ-UHFFFAOYSA-N COC1=CC=C(C=C1)C(OC(=O)C1=CC=C(OC)C=C1)C(C)O InChI=1S/C18H20O5/c1-12(19)17(13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3 2-hydroxy-1-(4-methoxyphenyl)propyl 4-methoxybenzoate 316.35 45360335 BXGC0009512 Verimol A C18H20O5 MHJLKHNHGMUAPQ-UHFFFAOYSA-N COC1=CC=C(C=C1)C(O)C(C)OC(=O)C1=CC=C(OC)C=C1 InChI=1S/C18H20O5/c1-12(17(19)13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3 1-hydroxy-1-(4-methoxyphenyl)propan-2-yl 4-methoxybenzoate 316.35 45360336 BXGC0009513 Verimol C C18H20O4 LYZZEJQTEOAYRE-UHFFFAOYSA-N COC1=CC=C(C=C1)C1OC(C)C(O1)C1=CC=C(OC)C=C1 InChI=1S/C18H20O4/c1-12-17(13-4-8-15(19-2)9-5-13)22-18(21-12)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3 2,4-bis(4-methoxyphenyl)-5-methyl-1,3-dioxolane 300.35 85187741 BXGC0009514 Annuolide E C15H20O3 NMUKFBVCUMTQOB-UHFFFAOYSA-N CC1C2CC(O)C(=C)C3CCC(=C)C3C2OC1=O InChI=1S/C15H20O3/c1-7-4-5-10-8(2)12(16)6-11-9(3)15(17)18-14(11)13(7)10/h9-14,16H,1-2,4-6H2,3H3 5-hydroxy-3-methyl-6,9-dimethylidene-dodecahydroazuleno[4,5-b]furan-2-one 248.32 131752335 BXGC0009515 (3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside] C24H42O11 KXAHRTBPIZOXEC-UHFFFAOYSA-N CC(CCC1=C(C)CC(O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C24H42O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h13-14,16-22,25-31H,5-11H2,1-4H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol 506.58 20979920 BXGC0009516 (S)-Bitalin A 12-glucoside C19H24O8 TTWVIHLNMJFBMC-UHFFFAOYSA-N CC(=O)C1=CC2=C(OC(C2)C(=C)COC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C19H24O8/c1-9(8-25-19-18(24)17(23)16(22)15(7-20)27-19)14-6-12-5-11(10(2)21)3-4-13(12)26-14/h3-5,14-20,22-24H,1,6-8H2,2H3 1-[2-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one 380.39 85391088 BXGC0009517 Di-demethylsimmondsin 4-alpha-D-glucoside C20H31NO14 XJQKQFRVSPIUIR-BHQIHCQQSA-N OCC1OC(OC2CC(OC3OC(CO)C(O)C(O)C3O)\C(=C\C#N)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H31NO14/c21-2-1-6-7(32-19-17(30)15(28)13(26)9(4-22)34-19)3-8(12(25)11(6)24)33-20-18(31)16(29)14(27)10(5-23)35-20/h1,7-20,22-31H,3-5H2/b6-1- 2-[(1E)-2,3-dihydroxy-4,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})cyclohexylidene]acetonitrile 509.46 131752336 BXGC0009518 Benzyl 2,6-dihydroxybenzoate 2-glucoside C20H22O9 GTFARABJCNHOHO-UHFFFAOYSA-N OCC1OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-13-8-4-7-12(22)15(13)19(26)27-10-11-5-2-1-3-6-11/h1-8,14,16-18,20-25H,9-10H2 benzyl 2-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate 406.38 20979874 BXGC0009519 3-Hydroxybenzyl alcohol glucoside C13H18O7 PNRKIXSZTUCIJN-UHFFFAOYSA-N OCC1OC(OCC2=CC(O)=CC=C2)C(O)C(O)C1O InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-2-1-3-8(15)4-7/h1-4,9-18H,5-6H2 2-(hydroxymethyl)-6-[(3-hydroxyphenyl)methoxy]oxane-3,4,5-triol 286.28 131752337 BXGC0009520 2-(3-Hydroxyphenyl)ethanol 1'-glucoside C14H20O7 DIGNKQFJIIKEBA-UHFFFAOYSA-N OCC1OC(OCCC2=CC(O)=CC=C2)C(O)C(O)C1O InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-5-4-8-2-1-3-9(16)6-8/h1-3,6,10-19H,4-5,7H2 2-(hydroxymethyl)-6-[2-(3-hydroxyphenyl)ethoxy]oxane-3,4,5-triol 300.3 75586327 BXGC0009521 2-Hydroxyphenylacetic acid O-b-D-glucoside C14H18O8 XEYDWXMYBFXGFT-UHFFFAOYSA-N OCC1OC(OC2=CC=CC=C2CC(O)=O)C(O)C(O)C1O InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-4-2-1-3-7(8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17) 2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)acetic acid 314.29 76503563 BXGC0009522 Dihydromelilotoside C15H20O8 FXEOLMWSBWXMSF-UHFFFAOYSA-N OCC1OC(OC2=CC=CC=C2CCC(O)=O)C(O)C(O)C1O InChI=1S/C15H20O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-4,10,12-16,19-21H,5-7H2,(H,17,18) 3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoic acid 328.31 73981563 BXGC0009523 (S)-Mandelic acid O-beta-D-Glucopyranoside C14H18O8 PRBPGFIPERGSFI-UHFFFAOYSA-N OCC1OC(OC(C(O)=O)C2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C14H18O8/c15-6-8-9(16)10(17)11(18)14(21-8)22-12(13(19)20)7-4-2-1-3-5-7/h1-5,8-12,14-18H,6H2,(H,19,20) 2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetic acid 314.29 73229629 BXGC0009524 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide C9H11NO4 UZRUFOMXLWRIQS-UHFFFAOYSA-N NC(=O)C(O)CC1=CC(O)=C(O)C=C1 InChI=1S/C9H11NO4/c10-9(14)8(13)4-5-1-2-6(11)7(12)3-5/h1-3,8,11-13H,4H2,(H2,10,14) 3-(3,4-dihydroxyphenyl)-2-hydroxypropanamide 197.19 10035593 BXGC0009525 Helianyl octanoate C38H66O2 AFZHQMQGUKDWSJ-UHFFFAOYSA-N CCCCCCCC(=O)OCCCC1C(CCC2C3(C)CCC(C(C)CCC=C(C)C)C3(C)CCC12C)=C(C)C InChI=1S/C38H66O2/c1-10-11-12-13-14-20-35(39)40-27-16-19-33-31(29(4)5)21-22-34-36(33,7)25-26-37(8)32(23-24-38(34,37)9)30(6)18-15-17-28(2)3/h17,30,32-34H,10-16,18-27H2,1-9H3 3-[3a,5a,9b-trimethyl-3-(6-methylhept-5-en-2-yl)-7-(propan-2-ylidene)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl octanoate 554.93 131752338 BXGC0009526 alpha-Hydroxy-1-methyl-1H-indole-3-propanoic acid C12H13NO3 ICSFHZYTTBEENT-UHFFFAOYSA-N CN1C=C(CC(O)C(O)=O)C2=CC=CC=C12 InChI=1S/C12H13NO3/c1-13-7-8(6-11(14)12(15)16)9-4-2-3-5-10(9)13/h2-5,7,11,14H,6H2,1H3,(H,15,16) 2-hydroxy-3-(1-methyl-1H-indol-3-yl)propanoic acid 219.24 84128291 BXGC0009527 alpha-Methoxy-1H-indole-3-propanoic acid C12H13NO3 WTRLCCDSRUPILA-UHFFFAOYSA-N COC(CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C12H13NO3/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15) 3-(1H-indol-3-yl)-2-methoxypropanoic acid 219.24 84128275 BXGC0009528 Nb-cis-p-Coumaroylserotonin C19H18N2O3 WLZPAFGVOWCVMG-FPYGCLRLSA-N OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C=C(O)C=C3)C=C1 InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+ (2E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide 322.36 5458879 50341135 CHEMBL1760547 BXGC0009529 Glucosylisomaltol C12H16O8 RRYYNIJTMYUJDC-UHFFFAOYSA-N CC(=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=CO1 InChI=1S/C12H16O8/c1-5(14)11-6(2-3-18-11)19-12-10(17)9(16)8(15)7(4-13)20-12/h2-3,7-10,12-13,15-17H,4H2,1H3 1-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furan-2-yl)ethan-1-one 288.25 9835588 BXGC0009530 Goyasaponin III C49H76O19 RMGKGCYVUJKQSS-UHFFFAOYSA-N CC(=O)OC1C(OC2OCC(O)C(O)C2O)C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)OC(C1OC1OC(CO)C(O)C(O)C1O)C(O)=O InChI=1S/C49H76O19/c1-22(51)63-36-35(66-41-34(57)32(55)31(54)26(20-50)64-41)37(39(58)59)67-42(38(36)68-40-33(56)30(53)25(52)21-62-40)65-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-24-19-44(2,3)15-17-49(24,43(60)61)18-16-47(23,48)7/h9,24-38,40-42,5 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-(acetyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 969.12 85212362 BXGC0009531 13-Demethylspirolide C C42H61NO7 TWYUDVVIPSUDIG-LBXJMBLBSA-N C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)C1OC(=O)C(C)=C1)O5)O4)O3 InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20+/t28-,29-,31- 5-[(10E)-9,32-dihydroxy-10,13,19,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,?.1?,?.012,1?.01?,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one 691.94 BXGC0009532 Spirolide C C43H63NO7 BDNZANPABAQRBQ-IIQZLXBESA-N C[C@@H]1C[C@]23CC[C@]4(O2)O[C@@H](CC[C@@]4(C)O)CC(=C)CCCC2=NC[C@H](C)[C@@H](C)C[C@@]22CCC(C4OC(=O)C(C)=C4)=C(C)[C@@H]2\C=C(C)\[C@@H](O)C[C@H]1O3 InChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3/b26-19+/t28-,29+,30- 5-[(10E)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,?.1?,?.012,1?.01?,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one 705.96 BXGC0009533 Alliosterol 1-rhamnoside 16-galactoside C39H66O13 UFOUZKFFEDCDRA-UHFFFAOYSA-N CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CC(OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C39H66O13/c1-17(2)7-10-25(42)18(3)29-26(50-37-35(48)33(46)31(44)27(16-40)51-37)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h8,17-19,21-37,40-48H,7,9-16H2,1-6H3 2-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-3-yl]oxy}-6-methyloxane-3,4,5-triol 742.93 73820915 BXGC0009534 Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside C45H76O18 RPMXUCNWRIVIFQ-UHFFFAOYSA-N CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C45H76O18/c1-18(2)7-10-26(49)19(3)31-27(59-42-37(55)34(52)32(50)28(16-46)60-42)15-25-23-9-8-21-13-22(48)14-30(45(21,6)24(23)11-12-44(25,31)5)62-41-39(57)36(54)40(20(4)58-41)63-43-38(56)35(53)33(51)29(17-47)61-43/h8,18-20,22-43,46-57H,7,9-17H2,1-6 2-[(4,5-dihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 905.07 74821812 BXGC0009535 Methylpicraquassioside A C19H24O10 YCIAHAYEVBEGKT-UHFFFAOYSA-N COC(=O)CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=CC2=C1OC InChI=1S/C19H24O10/c1-25-14(21)4-3-9-12(7-11-10(5-6-27-11)18(9)26-2)28-19-17(24)16(23)15(22)13(8-20)29-19/h5-7,13,15-17,19-20,22-24H,3-4,8H2,1-2H3 methyl 3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoate 412.39 85363137 BXGC0009536 Goyaglycoside a C37H60O9 VTWHHBJKZZJDQM-OQLLNIDSSA-N COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C InChI=1S/C37H60O9/c1-21(10-9-15-32(2,3)42)22-13-16-35(7)24-14-17-37-25(36(24,31(43-8)46-37)19-18-34(22,35)6)11-12-26(33(37,4)5)45-30-29(41)28(40)27(39)23(20-38)44-30/h9,14-15,17,21-31,38-42H,10-13,16,18-20H2,1-8H3/b15-9+ 2-({8-[(4E)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-2-en-16-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 648.87 131752339 BXGC0009537 Goyaglycoside c C38H62O9 JYKQEJLWLRMCRC-MHWRWJLKSA-N COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)OC)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C InChI=1S/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+ 2-(hydroxymethyl)-6-({19-methoxy-8-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-2-en-16-yl}oxy)oxane-3,4,5-triol 662.89 131752340 BXGC0009538 Goyaglycoside g C43H70O14 NKVQKVICRWILPJ-OQLLNIDSSA-N COC1OC23C=CC4C5(C)CCC(C(C)C\C=C\C(C)(C)OC6OC(CO)C(O)C(O)C6O)C5(C)CCC14C2CCC(OC1OC(CO)C(O)C(O)C1O)C3(C)C InChI=1S/C43H70O14/c1-22(10-9-15-38(2,3)56-36-34(51)32(49)30(47)25(21-45)54-36)23-13-16-41(7)26-14-17-43-27(42(26,37(52-8)57-43)19-18-40(23,41)6)11-12-28(39(43,4)5)55-35-33(50)31(48)29(46)24(20-44)53-35/h9,14-15,17,22-37,44-51H,10-13,16,18-21H2,1-8H3/b15- 2-(hydroxymethyl)-6-{[(3E)-6-(19-methoxy-5,9,17,17-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-oxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-2-en-8-yl)-2-methylhept-3-en-2-yl]oxy}oxane-3,4,5-triol 811.01 131752341 BXGC0009539 12-Ketoporrigenin 3-[4'-(2''-glucosyl-3''-xylosyl)-glucosyl)-galactoside] C50H80O24 IFYPEMBRZJCTHR-UHFFFAOYSA-N CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C50H80O24/c1-18-5-8-50(66-16-18)19(2)32-27(74-50)11-23-21-10-25(54)24-9-20(6-7-48(24,3)22(21)12-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)26(55)1 16'-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo 1065.16 85212494 BXGC0009540 Lucidenic acid N C27H40O6 YBGBNHHXOJXFNM-UHFFFAOYSA-N CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C27H40O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-19,28,30H,7-13H2,1-6H3,(H,32,33) 4-{5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}pentanoic acid 460.6 5319084 BXGC0009541 (3beta,5beta,8beta,22E,24xi)-Ergosta-6,22-diene-3,5,8-triol C28H46O3 UPJVQRZPXLZUET-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C1(C)CCC1C2(O)C=CC2(O)CC(O)CCC12C InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26,30)15-16-28(23,24)31/h7-8,15-16,18-24,29-31H,9-14,17H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-8-ene-5,7,10-triol 430.66 131752342 BXGC0009542 Sideritiflavone C18H16O8 UWNUJPINKMRKKR-UHFFFAOYSA-N COC1=C(OC)C(OC)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(8-4-5-9(19)10(20)6-8)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one 360.31 155493 50412300 CHEMBL312790 BXGC0009543 Gambiriin A1 C30H28O12 AAOPKIFUFWCDQZ-UHFFFAOYSA-N OC(CC1=C(O)C=C(O)C=C1O)C(C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC(O)=C(O)C=C1 InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2 2-(3,4-dihydroxyphenyl)-8-[1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 580.54 56961712 BXGC0009544 Gambiriin B3 C30H26O11 FFCVTFZKQFEUKL-UHFFFAOYSA-N OC1CC2=C(O)C3=C(OC(CC4=C(O)C=C(O)C=C4O)C3C3=CC(O)=C(O)C=C3)C=C2OC1C1=CC(O)=C(O)C=C1 InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2 2-{[6,12-bis(3,4-dihydroxyphenyl)-8,11-dihydroxy-4,13-dioxatricyclo[7.4.0.03,?]trideca-1,3(7),8-trien-5-yl]methyl}benzene-1,3,5-triol 562.52 73822598 BXGC0009545 Theasinensin B C37H30O18 CTVAVEOYQKVFFY-DUSGSIEYSA-N O[C@@H]1CC2=C(O[C@@H]1C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1[C@H]1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 762.62 467315 50442891 CHEMBL159548 BXGC0009546 Theasinensin A C44H34O22 YUULFXAQUWEYNP-GXAWFILRSA-N OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1 InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-6 (2R,3R)-2-{6'-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 914.73 442543 50240891 CHEMBL349197 BXGC0009547 Leucocyanidin C15H14O7 SBZWTSHAFILOTE-UHFFFAOYSA-N OC1C(O)C2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol 306.27 71629 CHEMBL123809 BXGC0009548 Epigallocatechin C15H14O7 XMOCLSLCDHWDHP-IUODEOHRSA-N O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 306.27 72277 EGT 50187665 CHEMBL47386 BXGC0009549 Epigallocatechin 3-p-coumarate C24H20O9 HKPGWUPXXPIOAN-XMTAIGAMSA-N OC1=CC=C(\C=C\C(=O)O[C@@H]2CC3=C(O[C@@H]2C2=CC(O)=C(O)C(O)=C2)C=C(O)C=C3O)C=C1 InChI=1S/C24H20O9/c25-14-4-1-12(2-5-14)3-6-22(30)32-21-11-16-17(27)9-15(26)10-20(16)33-24(21)13-7-18(28)23(31)19(29)8-13/h1-10,21,24-29,31H,11H2/b6-3+/t21-,24-/m1/s1 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 452.41 6474788 CHEMBL345400 BXGC0009550 Epigallocatechin 3-(3-methylgallate) C23H20O11 WVRDOLPMKOCJRJ-DENIHFKCSA-N COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate 472.4 9804842 50296234 CHEMBL562716 BXGC0009551 Epigallocatechin 3,5-digallate C29H22O15 RKUDRJTZBDEGNP-YIXXDRMTSA-N OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1 InChI=1S/C29H22O15/c30-13-7-21-14(22(8-13)43-28(40)11-3-17(33)25(38)18(34)4-11)9-23(27(42-21)10-1-15(31)24(37)16(32)2-10)44-29(41)12-5-19(35)26(39)20(36)6-12/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1 (2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 610.48 467299 92480 CHEMBL349338 BXGC0009552 Gallocatechin C15H14O7 XMOCLSLCDHWDHP-SWLSCSKDSA-N O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 (2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 306.27 65084 50135165 CHEMBL125743 BXGC0009553 Procyanidin B5 C30H26O12 GMISZFQPFDAPGI-WXXMRKNTSA-N OC1CC2=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21?,26-,28-,29+,30-/m1/s1 (2S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.52 131752343 BXGC0009554 Procyanidin B6 C30H26O12 OHIUVDQGXUITJQ-AARHSHDHSA-N O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C2=C(C=C1O)[C@H](O)[C@H](OC2)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28+,29-,30-/m1/s1 (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-2-benzopyran-7-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.52 131752344 BXGC0009555 Procyanidin B7 C30H26O12 OHIUVDQGXUITJQ-RRZQRCDDSA-N OC1[C@H](OC2=CC(O)=CC(O)=C2[C@@H]1C1=C(O)C2=C(C=C1O)[C@H](O)[C@H](OC2)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28?,29-,30-/m1/s1 (2R,4S)-2-(3,4-dihydroxyphenyl)-4-[(3R,4S)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-2-benzopyran-7-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.52 131752345 BXGC0009556 Procyanidin B8 C30H26O12 OHIUVDQGXUITJQ-VDKDFJRPSA-N O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2[C@H]1C1=C(O)C2=C(C=C1O)[C@@H](O)[C@H](OC2)C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C30H26O12/c31-13-7-20(36)23-22(8-13)42-30(12-2-4-17(33)19(35)6-12)28(40)25(23)24-21(37)9-14-15(26(24)38)10-41-29(27(14)39)11-1-3-16(32)18(34)5-11/h1-9,25,27-40H,10H2/t25-,27+,28-,29+,30+/m0/s1 (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(3R,4R)-3-(3,4-dihydroxyphenyl)-4,6,8-trihydroxy-3,4-dihydro-1H-2-benzopyran-7-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.52 131752346 BXGC0009557 Procyanidin C1 C45H38O18 MOJZMWJRUKIQGL-XILRTYJMSA-N [H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@H](O)[C@@]([H])(C3=C(O)C=C(O)C4=C3O[C@@H]([C@H](O)C4)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H, (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 866.78 169853 50240460 CHEMBL290632 BXGC0009558 Procyanidin C1 3',3''-digallate C59H46O26 CSQVLCNLSUIXDX-UHFFFAOYSA-N OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C(O)C=C(O)C4=C3OC(C(C4)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C59H46O26/c60-24-14-33(68)43-41(15-24)81-53(20-2-5-27(62)31(66)8-20)51(78)47(43)44-35(70)18-36(71)46-48(57(85-59(80)23-12-39(74)50(77)40(75)13-23)54(84-56(44)46)21-3-6-28(63)32(67)9-21)45-34(69)17-29(64)25-16-42(82-58(79)22-10-37(72)49(76)38(73)1 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 1170.98 73822578 BXGC0009559 Procyanidin C1 3,3',3''-trigallate C66H50O30 QKXUXZSVOPLDOD-GCTHYFALSA-N OC1=CC(O)=C2[C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=C4O[C@@H]([C@@H](CC4=C(O)C=C3O)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C66H50O30/c67-27-16-36(75)48-46(17-27)91-58(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-42(81)55(86)43(82)13-25)52(48)50-38(77)20-39(78)51-53(63(96-66(90)26-14-44(83)56(87)45(84)15-26)59(94-61(50)51)23-3-6-31(70)35(74)9-23)49-37(76)19-32(71)28-18-4 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-d 1323.09 16152264 CHEMBL262261 BXGC0009560 Arecatannin A1 C45H38O18 MOJZMWJRUKIQGL-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1 InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H, 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 866.77 13751990 BXGC0009561 Procyanidin C2 C45H38O18 MOJZMWJRUKIQGL-WNCKYJNFSA-N O[C@H]1CC2=C(O)C=C(O)C([C@H]3[C@H](O)[C@H](OC4=C([C@H]5[C@H](O)[C@H](OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H, (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 866.78 11182062 BXGC0009562 [Gallocatechin(4alpha->8)]2-catechin C45H38O20 RJFFPCHJOFXZQD-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39 4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 898.77 14890508 BXGC0009563 Gallocatechin-(4alpha->8)-catechin-(4alpha->8)-catechin C45H38O19 RGJAJCOCOZWPNI-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C(O)=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O InChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-43(16-7-28(56)38(59)29(57)8-16)39(60)36(32)34-26(54)13-27(55)35-37(40(61)42(64-45(34)35)15-2-4-20(48)23(51)6-15)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-4 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 882.77 131752347 BXGC0009564 Catechin-(4alpha->8)-gallocatechin-(4alpha->8)-catechin C45H38O19 IHBGHNWUFNXKJX-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C45H38O19/c46-17-9-24(52)32-31(10-17)62-42(15-2-4-20(48)23(51)6-15)39(60)36(32)34-26(54)13-27(55)35-37(40(61)43(64-45(34)35)16-7-28(56)38(59)29(57)8-16)33-25(53)12-21(49)18-11-30(58)41(63-44(18)33)14-1-3-19(47)22(50)5-14/h1-10,12-13,30,36-37,39-4 8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 882.77 131752348 BXGC0009565 Goshonoside F3 C32H52O13 DQBCTTXPKJBNHF-YBEGLDIGSA-N C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C\COC1OC(CO)C(O)C(O)C1O InChI=1S/C32H52O13/c1-16(10-13-42-28-26(39)24(37)22(35)19(14-33)43-28)6-8-18-17(2)7-9-21-31(18,3)11-5-12-32(21,4)30(41)45-29-27(40)25(38)23(36)20(15-34)44-29/h10,18-29,33-40H,2,5-9,11-15H2,1,3-4H3/b16-10- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalene-1-carboxylate 644.75 131752349 BXGC0009566 Goshonoside F4 C32H54O12 YQDMUEBOTCUADA-YVLHZVERSA-N C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC12C)=C\COC1OC(CO)C(O)C(O)C1O InChI=1S/C32H54O12/c1-17(10-13-41-29-27(39)25(37)23(35)20(14-33)43-29)6-8-19-18(2)7-9-22-31(3,11-5-12-32(19,22)4)16-42-30-28(40)26(38)24(36)21(15-34)44-30/h10,19-30,33-40H,2,5-9,11-16H2,1,3-4H3/b17-10- 2-({1,4a-dimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 630.76 131752350 BXGC0009567 Goshonoside F7 C32H54O12 HILPXFUUVMCHIZ-WJDWOHSUSA-N C\C(CCC1C(=C)CCC2C(C)(C)C(CCC12C)OC1OC(CO)C(O)C(O)C1O)=C\COC1OC(CO)C(O)C(O)C1O InChI=1S/C32H54O12/c1-16(11-13-41-29-27(39)25(37)23(35)19(14-33)42-29)6-8-18-17(2)7-9-21-31(3,4)22(10-12-32(18,21)5)44-30-28(40)26(38)24(36)20(15-34)43-30/h11,18-30,33-40H,2,6-10,12-15H2,1,3-5H3/b16-11- 2-({1,1,4a-trimethyl-5-[(3Z)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 630.76 131752351 BXGC0009568 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside C16H24O9 PSZXKZGDJMPMIO-UHFFFAOYSA-N COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H24O9/c1-22-9-5-8(3-4-17)6-10(23-2)15(9)25-16-14(21)13(20)12(19)11(7-18)24-16/h5-6,11-14,16-21H,3-4,7H2,1-2H3 2-[4-(2-hydroxyethyl)-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 360.36 85346190 BXGC0009569 Desglucoparillin C45H74O17 UBMCTHWOOSUTHL-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H74O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-42-38(54)35(51)39(61-41-37(53)33(49)31(47)21(3)57-41)29(60-42)18-55-40-36(52)34(50)32(48)28(16-46)59-40/h19-42,46-54H,6-18H2,1-5H3 2-[(4,5-dihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 887.06 418709 BXGC0009570 3b-Pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside] C45H70O19 SULXAXUGFHTBKQ-UHFFFAOYSA-N CC1OC(OC2C(C)OC(OC3C(C)OC(OC4C(CO)OC(OC5CCC6(C)C7CCC8(C)C(CC=C8C(C)=O)C7CC=C6C5)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C45H70O19/c1-17(47)24-9-10-25-23-8-7-21-15-22(11-13-44(21,5)26(23)12-14-45(24,25)6)60-43-36(56)32(52)39(27(16-46)61-43)64-42-35(55)31(51)38(20(4)59-42)63-41-34(54)30(50)37(19(3)58-41)62-40-33(53)29(49)28(48)18(2)57-40/h7,9,18-20,22-23,25-43,46,48 1-{5-[(5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-7,13-dien-14-yl}ethan-1- 915.03 131752353 BXGC0009571 Glabranin A C30H46O4 MPDGHEJMBKOTSU-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) 10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 470.69 3230 CHEMBL1863561 BXGC0009572 Kitagine C11H17O3PS XFMJUIKWKVJNDY-UHFFFAOYSA-N CCOP(=O)(OCC)SCC1=CC=CC=C1 InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 diethyl (benzylsulfanyl)phosphonate 260.29 25834 BXGC0009573 Neoglucobrassicin C17H22N2O10S2 PKKMITFKYRCCOL-QGOAFFKASA-N CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=CC=CC=C12 InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+ {[(E)-[2-(1-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 478.49 6828856 BXGC0009574 Lentinic acid C12H22N2O10S4 YJXVNZXKWINDJO-UHFFFAOYSA-N CS(=O)(=O)CS(=O)CS(=O)CS(=O)CC(\N=C(/O)CCC(N)C(O)=O)C(O)=O InChI=1S/C12H22N2O10S4/c1-28(23,24)7-27(22)6-26(21)5-25(20)4-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h8-9H,2-7,13H2,1H3,(H,14,15)(H,16,17)(H,18,19) 2-amino-4-[(Z)-(1-carboxy-2-methanesulfonylmethanesulfinylmethanesulfinylmethanesulfinylethyl)-C-hydroxycarbonimidoyl]butanoic acid 482.57 335576 CHEMBL2002067 BXGC0009575 3,3'-Bi-1H-indole-5,5',6,6'-tetrol C16H12N2O4 UHYVKNUCMCSKMR-UHFFFAOYSA-N OC1=CC2=C(C=C1O)C(=CN2)C1=CNC2=C1C=C(O)C(O)=C2 InChI=1S/C16H12N2O4/c19-13-1-7-9(5-17-11(7)3-15(13)21)10-6-18-12-4-16(22)14(20)2-8(10)12/h1-6,17-22H 3-(5,6-dihydroxy-1H-indol-3-yl)-1H-indole-5,6-diol 296.28 21590181 BXGC0009576 Diellagilactone C28H10O16 UFZXXHKUASPQQT-UHFFFAOYSA-N OC1=CC2=C3C(OC(=O)C4=C3C(OC2=O)=C(O)C(O)=C4C2=C(O)C(O)=C3OC(=O)C4=C5C(OC(=O)C2=C35)=C(O)C(O)=C4)=C1O InChI=1S/C28H10O16/c29-5-1-3-7-11-13(27(39)43-21(7)15(5)31)9(17(33)19(35)23(11)41-25(3)37)10-14-12-8-4(26(38)42-24(12)20(36)18(10)34)2-6(30)16(32)22(8)44-28(14)40/h1-2,29-36H 6,7,13,14-tetrahydroxy-5-{6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl}-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione 602.37 131752354 BXGC0009577 33-Deoxy-33-hydroperoxyfurohyperforin C35H52O6 CSWYLIDLQDJVCQ-UHFFFAOYSA-N CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)OO InChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3 3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,?]dodec-5-ene-7,12-dione 568.78 85219724 BXGC0009578 Cyclopassifloic acid B C31H52O6 WXPOFBIHDUXUII-UHFFFAOYSA-N CC(C)C(O)(CO)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O InChI=1S/C31H52O6/c1-18(2)30(37,17-32)12-9-19(3)20-10-11-27(5)21-7-8-22-28(6,25(35)36)23(33)15-24(34)31(22)16-29(21,31)14-13-26(20,27)4/h18-24,32-34,37H,7-17H2,1-6H3,(H,35,36) 15-[5,6-dihydroxy-5-(propan-2-yl)hexan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylic acid 520.74 73800245 BXGC0009579 Cyclopassifloside II C37H62O11 ZNQCKSPNGMMRRF-UHFFFAOYSA-N CC(C)C(O)(CO)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C37H62O11/c1-19(2)36(46,18-39)12-9-20(3)21-10-11-33(5)23-7-8-24-34(6,31(45)48-30-29(44)28(43)27(42)22(16-38)47-30)25(40)15-26(41)37(24)17-35(23,37)14-13-32(21,33)4/h19-30,38-44,46H,7-18H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 15-[5,6-dihydroxy-5-(propan-2-yl)hexan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylate 682.88 73800249 BXGC0009580 Cyclopassifloside III C43H72O16 NUJWBDOJBSCJEG-UHFFFAOYSA-N CC(C)C(O)(CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(=O)OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C43H72O16/c1-20(2)42(55,19-56-35-33(52)31(50)29(48)23(16-44)57-35)12-9-21(3)22-10-11-39(5)25-7-8-26-40(6,37(54)59-36-34(53)32(51)30(49)24(17-45)58-36)27(46)15-28(47)43(26)18-41(25,43)14-13-38(22,39)4/h20-36,44-53,55H,7-19H2,1-6H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-15-[5-hydroxy-6-methyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecane-7-carboxylate 845.02 73800250 BXGC0009581 12-Methoxy-8,11,13-abietatrien-20,11-olide C21H28O3 NRKDGGOZWKDHMW-UHFFFAOYSA-N COC1=C(C=C2CCC3C4C(CCC3(C)C)C(=O)OC1=C24)C(C)C InChI=1S/C21H28O3/c1-11(2)14-10-12-6-7-15-17-13(8-9-21(15,3)4)20(22)24-19(16(12)17)18(14)23-5/h10-11,13,15,17H,6-9H2,1-5H3 14-methoxy-7,7-dimethyl-13-(propan-2-yl)-2-oxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),11,13-trien-3-one 328.45 131752355 BXGC0009582 Dihydromorelloflavone C30H22O11 IMIXFUXOSFSXPC-UHFFFAOYSA-N OC1=CC=C(C=C1)C1OC2=C(C(O)=CC(O)=C2)C(=O)C1C1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C(O)=C1 InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2 3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 558.49 11467081 CHEMBL63792 BXGC0009583 1,1-Diethoxypentane C9H20O2 XCWKYQWOLSOBCC-UHFFFAOYSA-N CCCCC(OCC)OCC InChI=1S/C9H20O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-8H2,1-3H3 1,1-diethoxypentane 160.25 77223 BXGC0009584 O-Acetylethanolamine C4H9NO2 HBVZRPAKZOLBPL-UHFFFAOYSA-N CC(=O)OCCN InChI=1S/C4H9NO2/c1-4(6)7-3-2-5/h2-3,5H2,1H3 2-aminoethyl acetate 103.12 112720 BXGC0009585 Gancaonin C C20H18O6 MEADLGUPYQNUNF-BIIKFXOESA-N C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17(24)18-19(25)15(10-26-20(14)18)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+ 5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3-(4-hydroxyphenyl)-4H-chromen-4-one 354.35 6450959 BXGC0009586 Gancaonin D C21H20O7 UCKSAYIMWMIZQJ-QDEBKDIKSA-N COC1=C(O)C=C(C=C1)C1=COC2=C(C\C=C(/C)CO)C(O)=CC(O)=C2C1=O InChI=1S/C21H20O7/c1-11(9-22)3-5-13-15(23)8-17(25)19-20(26)14(10-28-21(13)19)12-4-6-18(27-2)16(24)7-12/h3-4,6-8,10,22-25H,5,9H2,1-2H3/b11-3+ 5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one 384.38 5317481 BXGC0009587 Gancaonin O C20H18O6 AFJYQKPCJLMHCC-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-18-19(20(12)25)16(24)9-17(26-18)11-4-6-13(21)15(23)7-11/h3-4,6-9,21-23,25H,5H2,1-2H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 354.35 14604081 50358101 CHEMBL1915459 BXGC0009588 Gancaonin P C20H18O7 OCIIFJFJVOTFTN-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15-16(17(11)24)18(25)19(26)20(27-15)10-4-6-12(21)14(23)7-10/h3-4,6-8,21-24,26H,5H2,1-2H3 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 370.35 5481966 CHEMBL463452 BXGC0009589 Enokipodin D C15H18O4 KHRRUNIMAKHJPR-UHFFFAOYSA-N CC1=CC(=O)C(=CC1=O)C1(C)CC(=O)C(C)(C)C1O InChI=1S/C15H18O4/c1-8-5-11(17)9(6-10(8)16)15(4)7-12(18)14(2,3)13(15)19/h5-6,13,19H,7H2,1-4H3 2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione 262.3 131752356 BXGC0009590 (2xi,4xi)-2,4-Nonadien-1-ol C9H16O NCPWFIVLKCFWSP-ISTTXYCBSA-N CCCC\C=C/C=C\CO InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h5-8,10H,2-4,9H2,1H3/b6-5-,8-7- (2Z,4Z)-nona-2,4-dien-1-ol 140.22 12385644 BXGC0009591 Glucosinalbin C14H18NO10S2 WWBNBPSEKLOHJU-RFEZBLSLSA-M OC[C@H]1O[C@@H](S\C(=N/OS(=O)([O-])=O)CC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 ({[2-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonic acid 424.42 6326026 BXGC0009592 Sinalbine C30H42N2O15S2 NUXXPTJGCLKPIG-QKEJVQCISA-N COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O.OC[C@H]1O[C@@H](S\C(=N/OS(=O)([O-])=O)CC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b;15-10-/t;9-,11-,12+,13 (2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate 734.79 BXGC0009593 Glucoerucin C12H23NO9S3 GKUMMDFLKGFCKH-MDWZMJQESA-N CSCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+ {[(E)-[5-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid 421.51 15560213 BXGC0009594 Glucoraphanin C12H22NO10S3 GMMLNKINDDUDCF-RFOBZYEESA-M CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=O InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 {[(5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid 436.5 9548633 BXGC0009595 Glucoraphenin C12H21NO10S3 ZFLXCZJBYSPSKU-WOXYBUCVSA-N CS(=O)\C=C\CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+ {[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid 435.49 15559530 BXGC0009596 6-Sinapoylglucoraphenin C23H31NO14S3 ZXXHJOWBIQIEDP-FKHFMQJFSA-N COC1=CC(\C=C\C(=O)OCC2OC(S\C(CC\C=C\S(C)=O)=N\OS(O)(=O)=O)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+ {[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid 641.69 131752357 BXGC0009597 Glucoibervirin C11H21NO9S3 ZCZCVJVUJGULMO-KPKJPENVSA-N CSCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ {[(E)-[4-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino]oxy}sulfonic acid 407.48 15560240 BXGC0009598 Glucoiberin C11H21NO10S3 PHYYADMVYQURSX-KPKJPENVSA-N CS(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+ {[(E)-(4-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid 423.48 15560239 BXGC0009599 Glucocheirolin C11H21NO11S3 OFKKQTQFWWIRBD-KPKJPENVSA-N CS(=O)(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+ {[(E)-(4-methanesulfonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid 439.48 9573943 BXGC0009600 2-(Methylthio)ethyl glucosinolate C10H19NO9S3 ZQKUEDRZCDZXIY-IZZDOVSWSA-N CSCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C10H19NO9S3/c1-21-3-2-6(11-20-23(16,17)18)22-10-9(15)8(14)7(13)5(4-12)19-10/h5,7-10,12-15H,2-4H2,1H3,(H,16,17,18)/b11-6+ {[(E)-[3-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxy}sulfonic acid 393.45 131752358 BXGC0009601 6-(Methylthio)hexyl glucosinolate C14H27NO9S3 ZAKICGFSIJSCSF-XNTDXEJSSA-N CSCCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C14H27NO9S3/c1-25-7-5-3-2-4-6-10(15-24-27(20,21)22)26-14-13(19)12(18)11(17)9(8-16)23-14/h9,11-14,16-19H,2-8H2,1H3,(H,20,21,22)/b15-10+ {[(E)-[7-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene]amino]oxy}sulfonic acid 449.56 14206050 BXGC0009602 Glucohesperalin C14H27NO10S3 OOGAQHVYHLPICD-XNTDXEJSSA-N CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+ {[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid 465.56 14574455 BXGC0009603 4-Hydroxyglucobrassicin C16H20N2O10S2 CSMYCLLHRFFFLG-WQRHYEAKSA-N OCC1OC(S\C(CC2=CNC3=CC=CC(O)=C23)=N/OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11- {[(Z)-[2-(4-hydroxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 464.47 6122956 BXGC0009604 4-Methoxyglucobrassicin C17H22N2O10S2 IIAGSABLXRZUSE-UNOMPAQXSA-N COC1=C2C(C\C(SC3OC(CO)C(O)C(O)C3O)=N\OS(O)(=O)=O)=CNC2=CC=C1 InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12- {[(Z)-[2-(4-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 478.49 6122984 BXGC0009605 3-Methylbutyl glucosinolate C12H23NO9S2 IGFSKYBVOPSATL-MDWZMJQESA-N CC(C)CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H23NO9S2/c1-6(2)3-4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8+ {[(E)-(4-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid 389.44 131752360 BXGC0009606 Gluconapoleiferin C12H21NO10S2 ZEGLQSKFSKZGRO-MDWZMJQESA-N OCC1OC(S\C(CC(O)CC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+ {[(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonic acid 403.43 14390045 BXGC0009607 2-Hydroxypentyl glucosinolate C12H23NO10S2 XTEJYKQXWYEDHX-MDWZMJQESA-N CCCC(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H23NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h6-7,9-12,14-18H,2-5H2,1H3,(H,19,20,21)/b13-8+ {[(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonic acid 405.44 131752361 BXGC0009608 Pentyl glucosinolate C12H23NO9S2 HWFSIYKVSPYQJX-MDWZMJQESA-N CCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H23NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+ {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonic acid 389.44 131752362 BXGC0009609 4-Phenylbutyl glucosinolate C17H25NO9S2 PJZFULXMEGMUDK-QGOAFFKASA-N OCC1OC(S\C(CCCCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C17H25NO9S2/c19-10-12-14(20)15(21)16(22)17(26-12)28-13(18-27-29(23,24)25)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,14-17,19-22H,4-5,8-10H2,(H,23,24,25)/b18-13+ {[(E)-(5-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid 451.51 131752363 BXGC0009610 5-Hexenyl glucosinolate C13H23NO9S2 ZCZQFWPILSDOII-NTEUORMPSA-N OCC1OC(S\C(CCCCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C13H23NO9S2/c1-2-3-4-5-6-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(7-15)22-13/h2,8,10-13,15-18H,1,3-7H2,(H,19,20,21)/b14-9+ {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hept-6-en-1-ylidene)amino]oxy}sulfonic acid 401.45 131752364 BXGC0009611 Glucobrassicanapin C12H21NO9S2 XMJFVIGTHMOGNZ-MDWZMJQESA-N OCC1OC(S\C(CCCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+ {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonic acid 387.43 14390051 BXGC0009612 Glucoconringiin C11H21NO10S2 DYAQCRHEYVANDL-WUXMJOGZSA-N CC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+ {[(E)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid 391.42 131752365 BXGC0009613 Glucotropaeolin C14H19NO9S2 QQGLQYQXUKHWPX-XNTDXEJSSA-N OCC1OC(S\C(CC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+ {[(E)-(2-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid 409.43 9573945 BXGC0009614 4-Methylpentyl glucosinolate C13H25NO9S2 PVFJQLBPPQHTLU-NTEUORMPSA-N CC(C)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C13H25NO9S2/c1-7(2)4-3-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/b14-9+ {[(E)-(5-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonic acid 403.47 131752366 BXGC0009615 2-Methylpropyl glucosinolate C11H21NO9S2 SKLKAEFXBVWMJP-KPKJPENVSA-N CC(C)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7+ {[(E)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid 375.42 131752367 BXGC0009616 3-Phenylpropyl glucosinolate C16H23NO9S2 AAVHHGNQWFTUKS-SFQUDFHCSA-N OCC1OC(S\C(CCCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+ {[(E)-(4-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid 437.49 131752368 BXGC0009617 Gluconasturtiin C15H21NO9S2 CKIJIGYDFNXSET-LFIBNONCSA-N OCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+ {[(E)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid 423.46 15560248 BXGC0009618 6-Heptenyl glucosinolate C14H25NO9S2 YCWIQCABRUTWQD-XNTDXEJSSA-N OCC1OC(S\C(CCCCCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C14H25NO9S2/c1-2-3-4-5-6-7-10(15-24-26(20,21)22)25-14-13(19)12(18)11(17)9(8-16)23-14/h2,9,11-14,16-19H,1,3-8H2,(H,20,21,22)/b15-10+ {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}oct-7-en-1-ylidene)amino]oxy}sulfonic acid 415.48 131752370 BXGC0009619 Butyl glucosinolate C11H21NO9S2 SYVVJZLOTVDBCP-KPKJPENVSA-N CCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid 375.42 131752371 BXGC0009620 Gluconapin C11H19NO9S2 PLYQBXHVYUJNQB-KPKJPENVSA-N OCC1OC(S\C(CCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+ {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxy}sulfonic acid 373.4 14390048 BXGC0009621 2-Hydroxypropyl glucosinolate C10H19NO10S2 GUFJTWBPQBCRFN-IZZDOVSWSA-N CC(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C10H19NO10S2/c1-4(13)2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(3-12)20-10/h4-5,7-10,12-16H,2-3H2,1H3,(H,17,18,19)/b11-6+ {[(E)-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid 377.39 131752372 BXGC0009622 Methyl glucosinolate C8H15NO9S2 UBTOEGCOMHAXGV-YCRREMRBSA-N C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3+ {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid 333.34 9573942 BXGC0009623 Licoricesaponin D3 C50H76O21 USBWWSIEUOUQTH-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CC(OC(C)=O)C6(C)CCC54C)C(O)=O)C3(C)C)C(O)=O)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C50H76O21/c1-20-28(52)29(53)32(56)41(65-20)68-35-33(57)37(40(61)62)69-42(34(35)58)71-38-31(55)30(54)36(39(59)60)70-43(38)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20, 6-[(2-{[9-(acetyloxy)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-carboxy-4,5-dihydroxyoxan-3-yl)oxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxy 1013.13 131752373 BXGC0009624 1-Isothiocyanatohexane C7H13NS WXYAXKKXIGHXDS-UHFFFAOYSA-N CCCCCCN=C=S InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3 1-isothiocyanatohexane 143.25 78120 CHEMBL298717 BXGC0009625 1-Isothiocyanatopentane C6H11NS SGHJUJBYMSVAJY-UHFFFAOYSA-N CCCCCN=C=S InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3 1-isothiocyanatopentane 129.22 69415 CHEMBL1814589 BXGC0009626 7-Isothiocyanato-1-heptene C8H13NS WZXOJFDWZWNRLN-UHFFFAOYSA-N C=CCCCCCN=C=S InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2 7-isothiocyanatohept-1-ene 155.26 11571834 50104732 CHEMBL3593945 BXGC0009627 1-Isothiocyanato-4-methylpentane C7H13NS CZWUENKYXFGDIG-UHFFFAOYSA-N CC(C)CCCN=C=S InChI=1S/C7H13NS/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3 1-isothiocyanato-4-methylpentane 143.25 519452 BXGC0009628 6-Isothiocyanato-1-hexene C7H11NS WRFHVMFZOJHYGN-UHFFFAOYSA-N C=CCCCCN=C=S InChI=1S/C7H11NS/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2 6-isothiocyanatohex-1-ene 141.23 184852 50104733 CHEMBL3593944 BXGC0009629 9-(Methylthio)nonanenitrile C10H19NS KQKRRHTVZQEXBX-UHFFFAOYSA-N CSCCCCCCCCC#N InChI=1S/C10H19NS/c1-12-10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3 9-(methylsulfanyl)nonanenitrile 185.33 93987 BXGC0009630 8-(Methylthio)octanenitrile C9H17NS BWZCPICNIWWLFX-UHFFFAOYSA-N CSCCCCCCCC#N InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3 8-(methylsulfanyl)octanenitrile 171.3 187924 BXGC0009631 (-)-5-(2-Propenyl)-2-oxazolidinethione C6H9NOS QEKDLBSHZCJKRO-UHFFFAOYSA-N C=CCC1CNC(=S)O1 InChI=1S/C6H9NOS/c1-2-3-5-4-7-6(9)8-5/h2,5H,1,3-4H2,(H,7,9) 5-(prop-2-en-1-yl)-1,3-oxazolidine-2-thione 143.21 3036745 BXGC0009632 1-Isothiocyanato-7-(methylthio)heptane C9H17NS2 LDIRGNDMTOGVRB-UHFFFAOYSA-N CSCCCCCCCN=C=S InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3 1-isothiocyanato-7-(methylsulfanyl)heptane 203.37 10125146 50104728 CHEMBL3593948 BXGC0009633 1-Isothiocyanato-7-(methylsulfinyl)heptane C9H17NOS2 OGYHCBGORZWBPH-UHFFFAOYSA-N CS(=O)CCCCCCCN=C=S InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3 1-isothiocyanato-7-methanesulfinylheptane 219.37 9837367 BXGC0009634 1-Isothiocyanato-2-(methylthio)ethane C4H7NS2 NRORKJAOHOBIMQ-UHFFFAOYSA-N CSCCN=C=S InChI=1S/C4H7NS2/c1-7-3-2-5-4-6/h2-3H2,1H3 1-isothiocyanato-2-(methylsulfanyl)ethane 133.24 11528349 BXGC0009635 1-Isothiocyanato-4-phenylbutane C11H13NS CCBQOLFAKKAMLD-UHFFFAOYSA-N S=C=NCCCCC1=CC=CC=C1 InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2 (4-isothiocyanatobutyl)benzene 191.29 124881 50073714 CHEMBL446473 BXGC0009636 1-Isothiocyanato-3-phenylpropane C10H11NS GRUOGLPIAPZLHJ-UHFFFAOYSA-N S=C=NCCCC1=CC=CC=C1 InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2 (3-isothiocyanatopropyl)benzene 177.27 75815 50073716 CHEMBL54380 BXGC0009637 1-Thiocyanato-4-(methylthio)butane C6H11NS2 FUCWJZPPDWREHP-UHFFFAOYSA-N CSCCCCSC#N InChI=1S/C6H11NS2/c1-8-4-2-3-5-9-6-7/h2-5H2,1H3 {[4-(methylsulfanyl)butyl]sulfanyl}carbonitrile 161.29 89295500 BXGC0009638 1-Isothiocyanato-8-(methylthio)octane C10H19NS2 BFBMDZOSZQDEKW-UHFFFAOYSA-N CSCCCCCCCCN=C=S InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3 1-isothiocyanato-8-(methylsulfanyl)octane 217.4 10171359 BXGC0009639 (-)-5,7-Dihydroxy-3-(4-hydroxybenzyl)-4-chromanone C16H14O5 FIASLUPJXGTCKM-UHFFFAOYSA-N OC1=CC=C(CC2COC3=CC(O)=CC(O)=C3C2=O)C=C1 InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2 5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one 286.28 9971218 BXGC0009640 Vomifoliol 9-[glucosyl-(1->4)-xylosyl-(1->6)-glucoside] C30H48O17 UGIAZMRSYPJDAZ-AATRIKPKSA-N CC(OC1OC(COC2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C30H48O17/c1-12-7-14(32)8-29(3,4)30(12,41)6-5-13(2)44-27-24(39)22(37)19(34)16(46-27)10-42-26-23(38)20(35)17(11-43-26)47-28-25(40)21(36)18(33)15(9-31)45-28/h5-7,13,15-28,31,33-41H,8-11H2,1-4H3/b6-5+ 4-[(1E)-3-[(6-{[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]but-1-en-1-yl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 680.69 131752374 BXGC0009641 Gibberellin A85 C19H24O7 SLQZHTBESWFEAE-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)C(O)CC5C3(CCC1O)OC2=O InChI=1S/C19H24O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23) 4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 364.39 BXGC0009642 Gibberellin A86 C19H24O8 JMGSTZUVIHCAAA-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(O)(C(O)CC4C3(CCC1O)OC2=O)C(=C)C5O InChI=1S/C19H24O8/c1-7-13(22)17-6-18(7,26)10(21)5-8(17)19-4-3-9(20)16(2,15(25)27-19)12(19)11(17)14(23)24/h8-13,20-22,26H,1,3-6H2,2H3,(H,23,24) 4,5,7,12-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 380.39 131752375 BXGC0009643 Licoricesaponin A3 C48H72O21 HJFOOTRGDAPZMV-UHFFFAOYSA-N CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36, 6-{[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydroxyoxane-2-ca 985.07 14187170 BXGC0009644 28-Glucosylpomolate C36H58O9 RRIMLWHUVCZACL-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 634.84 76155900 BXGC0009645 5,7-Dimethoxy-6-methylflavanone C18H18O4 XYMPWWTYELQXGU-UHFFFAOYSA-N COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC)=C1C InChI=1S/C18H18O4/c1-11-14(20-2)10-16-17(18(11)21-3)13(19)9-15(22-16)12-7-5-4-6-8-12/h4-8,10,15H,9H2,1-3H3 5,7-dimethoxy-6-methyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one 298.33 14583632 BXGC0009646 Isoscoparin 2''-(6-(E)-feruloylglucoside) C38H40O19 DJZOTDSGEBENPL-XBXARRHUSA-N COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC(OC)=C(O)C=C4)C=C3O)C(O)C(O)C2O)=C1 InChI=1S/C38H40O19/c1-51-22-9-15(3-6-17(22)40)4-8-27(44)53-14-26-31(46)33(48)35(50)38(56-26)57-37-34(49)30(45)25(13-39)55-36(37)29-20(43)12-24-28(32(29)47)19(42)11-21(54-24)16-5-7-18(41)23(10-16)52-2/h3-12,25-26,30-31,33-41,43,45-50H,13-14H2,1-2H3/b8-4+ [6-({2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 800.71 131752376 BXGC0009647 Kaempferide 7-glucoside C22H22O11 XJQKYCNSLNPXDD-XMHBHJPISA-N COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C22H22O11/c1-30-10-4-2-9(3-5-10)21-19(28)17(26)15-12(24)6-11(7-13(15)32-21)31-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18,20,22-25,27-29H,8H2,1H3/t14-,16-,18+,20-,22-/m1/s1 3,5-dihydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 462.4 90657201 BXGC0009648 N-Norgramine C10H12N2 BIFJNBXQXNWYOL-UHFFFAOYSA-N CNCC1=CNC2=CC=CC=C12 InChI=1S/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3 (1H-indol-3-ylmethyl)(methyl)amine 160.22 96388 BXGC0009649 Dihydrocapsaicin C18H29NO3 XJQPQKLURWNAAH-UHFFFAOYSA-N COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide 307.43 107982 50231198 CHEMBL311158 BXGC0009650 N,N'-Bis(gamma-glutamyl)cystine C16H26N4O10S2 GOZJYXJJQVGDOJ-UHFFFAOYSA-N NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C(O)=O InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30) 2-amino-4-[(2-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]disulfanyl}-1-carboxyethyl)carbamoyl]butanoic acid 498.53 440072 BXGC0009651 Thiiranepropanenitrile C5H7NS ZAGXORSINWAUSP-UHFFFAOYSA-N N#CCCC1CS1 InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2 3-(thiiran-2-yl)propanenitrile 113.18 100582 BXGC0009652 1-Isothiocyanato-6-(methylsulfinyl)hexane C8H15NOS2 XQZVZULJKVALRI-UHFFFAOYSA-N CS(=O)CCCCCCN=C=S InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3 1-isothiocyanato-6-methanesulfinylhexane 205.34 9815648 CHEMBL573428 BXGC0009653 4-Hydroxy-1H-indole-3-acetonitrile C10H8N2O RWBSUCOEZMIDSA-UHFFFAOYSA-N OC1=CC=CC2=C1C(CC#N)=CN2 InChI=1S/C10H8N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4H2 2-(4-hydroxy-1H-indol-3-yl)acetonitrile 172.18 11263766 BXGC0009654 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole C11H10N2OS FLURSKCCKANNKS-UHFFFAOYSA-N CON1C=C(CN=C=S)C2=CC=CC=C12 InChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3 3-(isothiocyanatomethyl)-1-methoxy-1H-indole 218.28 14206111 BXGC0009655 Quercetin 3-[glucosyl-(1->?)-glucuronide] C27H28O18 RFPZGZUMXXMVEL-UBSYNHCDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)O[C@@H]2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s (2S,3S,4R,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 640.5 11968794 BXGC0009656 Glyphoside C23H22O13 AIHKAQUFJMNPAR-UHFFFAOYSA-N CC(=O)OC1C(O)C(O)C(CO)OC1OC1=C(OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC(O)=C(O)C=C1 InChI=1S/C23H22O13/c1-8(25)33-22-19(32)17(30)15(7-24)35-23(22)36-21-18(31)16-13(29)5-10(26)6-14(16)34-20(21)9-2-3-11(27)12(28)4-9/h2-6,15,17,19,22-24,26-30,32H,7H2,1H3 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate 506.41 74978233 BXGC0009657 5,6,7,8-Tetrahydroxy-3',4'-dimethoxyflavone C17H14O8 WTGSDFJZUGAHBH-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C(O)=C2O1 InChI=1S/C17H14O8/c1-23-9-4-3-7(5-11(9)24-2)10-6-8(18)12-13(19)14(20)15(21)16(22)17(12)25-10/h3-6,19-22H,1-2H3 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroxy-4H-chromen-4-one 346.29 131752378 BXGC0009658 Luteolin 7-galactoside C21H20O11 PEFNSGRTCBGNAN-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 448.38 5291488 BXGC0009659 Luteolin 7-glucuronide C21H18O12 VSUOKLTVXQRUSG-ZFORQUDYSA-N O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 462.36 5280601 226184 CHEMBL464224 BXGC0009660 Graveobioside A C26H28O15 YSXNEFJASLJGTK-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one 580.49 14281859 BXGC0009661 Scolymoside C27H30O15 MGYBYJXAXUBTQF-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one 594.52 12315422 BXGC0009662 Cynarotrioside C33H40O20 GTKBXDKMEHYUSU-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-10-22(38)25(41)28(44)31(48-10)47-9-20-24(40)27(43)29(45)32(53-20)49-12-5-14(36)21-15(37)7-17(50-18(21)6-12)11-2-3-16(13(35)4-11)51-33-30(46)26(42)23(39)19(8-34)52-33/h2-7,10,19-20,22-36,38-46H,8-9H2,1H3 5-hydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 756.66 73829963 BXGC0009663 Luteolin 7-(6''-malonylglucoside) C24H22O14 RNDGJCZQVKFBPI-UHFFFAOYSA-N OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)C1O InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30) 3-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 534.42 5858132 BXGC0009664 Luteolin 4'-sulfate C15H10O9S MCJCSFGCQMESFL-UHFFFAOYSA-N OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(OS(O)(=O)=O)C=C1 InChI=1S/C15H10O9S/c16-8-4-10(18)15-11(19)6-13(23-14(15)5-8)7-1-2-12(9(17)3-7)24-25(20,21)22/h1-6,16-18H,(H,20,21,22) [4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid 366.3 44258152 BXGC0009665 Torachrysone C14H14O4 BIJOPUWEMBBDEG-UHFFFAOYSA-N COC1=CC(O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1 InChI=1S/C14H14O4/c1-7-4-9-5-10(18-3)6-11(16)13(9)14(17)12(7)8(2)15/h4-6,16-17H,1-3H3 1-(1,8-dihydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one 246.26 5321977 CHEMBL2204398 BXGC0009666 Cassiaside B C26H30O14 FKKPTUZRYGLMMA-UHFFFAOYSA-N COC1=CC(O)=C2C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C3C(=O)C=C(C)OC3=CC2=C1 InChI=1S/C26H30O14/c1-10-3-13(28)18-15(38-10)5-11-4-12(35-2)6-14(29)17(11)22(18)40-24-21(32)20(31)19(30)16(39-24)7-36-25-23(33)26(34,8-27)9-37-25/h3-6,16,19-21,23-25,27,29-34H,7-9H2,1-2H3 5-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one 566.51 131752379 BXGC0009667 Rubrofusarin 6-gentiobioside C27H32O15 JIBJMBHKGBDCPN-UHFFFAOYSA-N COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)C=C(C)OC3=CC2=C1 InChI=1S/C27H32O15/c1-9-3-12(29)18-13(39-9)5-10-4-11(37-2)6-14(17(10)21(18)32)40-27-25(36)23(34)20(31)16(42-27)8-38-26-24(35)22(33)19(30)15(7-28)41-26/h3-6,15-16,19-20,22-28,30-36H,7-8H2,1-2H3 5-hydroxy-8-methoxy-2-methyl-6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-benzo[g]chromen-4-one 596.53 14189963 BXGC0009668 Licoflavonol C20H18O6 TVMHBSODLWMMMV-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 354.35 5481964 CHEMBL600185 BXGC0009669 Gancaonin G C21H20O5 WLPHLDLTTPUDSI-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=CC=C(O)C=C1 InChI=1S/C21H20O5/c1-12(2)4-9-15-17(25-3)10-18-19(20(15)23)21(24)16(11-26-18)13-5-7-14(22)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 352.38 480780 CHEMBL494253 BXGC0009670 Gancaonin A C21H20O5 JQNSUDIGIIGIOL-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18-19(20(15)23)21(24)16(11-26-18)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3 5,7-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 352.38 5317478 BXGC0009671 Neolinustatin C17H29NO11 WOSYVGNDRYBQCQ-UHFFFAOYSA-N CCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C#N InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3 2-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}butanenitrile 423.41 4479452 BXGC0009672 Epiheterodendrin C11H19NO6 CQWWASNOGSDPRL-UHFFFAOYSA-N CC(C)C(OC1OC(CO)C(O)C(O)C1O)C#N InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3 3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile 261.27 4479450 BXGC0009673 Linustatin C16H27NO11 STZOICDLLWZNHE-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C#N InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(11(23)9(21)7(4-19)26-15)27-14-12(24)10(22)8(20)6(3-18)25-14/h6-15,18-24H,3-4H2,1-2H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-methylpropanenitrile 409.39 BXGC0009674 Auxin a C18H32O5 RKOUCPMGBBKLNK-UHFFFAOYSA-N CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(O)C(O)C(O)=O InChI=1S/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23) 5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-2,3,5-trihydroxypentanoic acid 328.44 92772 BXGC0009675 Auxin b C18H30O4 MQETZQLZTJUQHR-UHFFFAOYSA-N CCC(C)C1CC(C(C)CC)C(=C1)C(O)CC(=O)CC(O)=O InChI=1S/C18H30O4/c1-5-11(3)13-7-15(12(4)6-2)16(8-13)17(20)9-14(19)10-18(21)22/h8,11-13,15,17,20H,5-7,9-10H2,1-4H3,(H,21,22) 5-[3,5-bis(butan-2-yl)cyclopent-1-en-1-yl]-5-hydroxy-3-oxopentanoic acid 310.43 103739 BXGC0009676 5-Pentacosyl-1,3-benzenediol C31H56O2 GDJMJAKVVSGNLA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3 5-pentacosylbenzene-1,3-diol 460.78 155463 CHEMBL1795559 BXGC0009677 Tetraphyllin B sulfate C12H17NO10S OXUIYNFEUWRHJJ-UHFFFAOYSA-N OCC1OC(OC2(CC(OS(O)(=O)=O)C=C2)C#N)C(O)C(O)C1O InChI=1S/C12H17NO10S/c13-5-12(2-1-6(3-12)23-24(18,19)20)22-11-10(17)9(16)8(15)7(4-14)21-11/h1-2,6-11,14-17H,3-4H2,(H,18,19,20) (4-cyano-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclopent-2-en-1-yl)oxidanesulfonic acid 367.33 435458 BXGC0009678 Cyanidin 3-sophoroside 5-glucoside C33H41O21 LOXRHOFBKUTJEZ-QSJHZMFDSA-O OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=C([O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18-,19-,20-,21 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1 773.67 131752380 BXGC0009679 Gancaonin B C21H20O6 YQEPOQVRUDADPH-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O InChI=1S/C21H20O6/c1-11(2)4-6-13-15(22)9-18-19(20(13)24)21(25)14(10-27-18)12-5-7-17(26-3)16(23)8-12/h4-5,7-10,22-24H,6H2,1-3H3 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 368.38 5317479 BXGC0009680 Bifurcose C24H42O21 MMYFQTWHKPSUDE-UHFFFAOYSA-N OCC1OC(CO)(OCC2OC(COC3(CO)OC(CO)C(O)C3O)(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2 2-{[2,5-bis({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 666.58 44237225 BXGC0009681 Vacciniin C13H16O7 MRDRXKCKIMVUHN-BZNQNGANSA-N [H][C@@]1(O)O[C@]([H])(COC(=O)C2=CC=CC=C2)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2/t8-,9-,10+,11-,13-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate 284.26 12444646 BXGC0009682 D-Vacciniin C13H16O7 MRDRXKCKIMVUHN-HMUNZLOLSA-N O[C@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2/t8-,9-,10+,11-,13+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate 284.26 12444645 BXGC0009683 Americanol C18H18O6 NKYXNCKZTCGVJJ-ZHEVZCJESA-N OC\C=C\C1=CC2=C(O[C@@H]([C@@H](CO)O2)C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+/t17-,18-/m1/s1 4-[(2R,3R)-3-(hydroxymethyl)-6-[(1E)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol 330.33 637304 BXGC0009684 Polyporusterone A C28H46O6 KQBCIGPPRFLKLS-UHFFFAOYSA-N CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3 14-(2,3-dihydroxy-5,6-dimethylheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 478.66 85041613 BXGC0009685 Polyporusterone B C28H44O6 OQDKHYZVFZGSRC-UHFFFAOYSA-N CC(C)C(=C)CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3 14-(2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 476.65 72746742 BXGC0009686 Polyporusterone C C28H44O6 XOSHHFGXQBEREG-UHFFFAOYSA-N CC(C)C(C)C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3 4,5,11-trihydroxy-14-{1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 476.65 131752382 BXGC0009687 Polyporusterone E C28H44O5 BBNQTVHCXTWVJZ-UHFFFAOYSA-N CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3 4,5,11-trihydroxy-2,15-dimethyl-14-{1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl}tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 460.65 75048996 BXGC0009688 Polyporusterone F C28H46O5 UPQHDDLJIDVNJE-UHFFFAOYSA-N CC(C)C(C)CC(O)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H46O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-19,21-22,24-25,29,31-33H,7-11,13-14H2,1-6H3 4,5,11-trihydroxy-14-(3-hydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 462.66 73085406 BXGC0009689 Polyporusterone D C28H44O5 RHWDQPXMKCQCKR-UHFFFAOYSA-N CC(C)C(C)CC(O)C(=C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-16,18-19,21-22,24-25,29,31-33H,4,7-11,13-14H2,1-3,5-6H3 4,5,11-trihydroxy-14-(3-hydroxy-5,6-dimethylhept-1-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 460.65 72792340 BXGC0009690 Polyporusterone G C28H44O5 JUHSHQMSDLSJCS-UHFFFAOYSA-N CC(C)C(=C)CC(O)C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15,17-19,21-22,24-25,29,31-33H,3,7-11,13-14H2,1-2,4-6H3 4,5,11-trihydroxy-14-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-8-one 460.65 85422087 BXGC0009691 Bisacurone B C15H24O3 QJOWFYQIUZMPRY-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1CC(O)C(C)(O)C=C1 InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3 6-(4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one 252.35 14287395 BXGC0009692 Bisacurone epoxide C15H24O4 YFDIAFVTFRYMNI-UHFFFAOYSA-N CC(CC(=O)C=C(C)C)C1CC(O)C(C)(O)C2OC12 InChI=1S/C15H24O4/c1-8(2)5-10(16)6-9(3)11-7-12(17)15(4,18)14-13(11)19-14/h5,9,11-14,17-18H,6-7H2,1-4H3 6-{4,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl}-2-methylhept-2-en-4-one 268.35 14543235 BXGC0009693 alpha-Micropteroxanthin B C27H40O2 UKYBIQCVRBJWBE-GYVFJTMISA-N C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(O)CC1(C)C InChI=1S/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,19,25-26,28-29H,10,15,18,20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+ 4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol 396.61 131752383 BXGC0009694 beta-Micropteroxanthin C27H40O2 IXMBIKPYQQTHKK-GYVFJTMISA-N C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+ 4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 396.61 131752384 BXGC0009695 7,8-Dehydro-beta-micropteroxanthin C27H38O2 WBZDTPSENKZGHB-CVQMZNOGSA-N C\C(CCCO)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C27H38O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,21-11+,22-12+,23-14+ 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 394.59 131752385 BXGC0009696 Rheidin A C30H20O9 RRIVQXPGYSPESH-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O InChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39) 4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9,10-dihydroanthracen-9-yl)-9,10-dihydroanthracene-2-carboxylic acid 524.47 5320957 BXGC0009697 Rheidin C C31H22O9 NJQDJYRXLQEGRB-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O InChI=1S/C31H22O9/c1-12-6-16-24(18-10-14(40-2)11-22(35)28(18)30(37)26(16)20(33)7-12)23-15-4-3-5-19(32)25(15)29(36)27-17(23)8-13(31(38)39)9-21(27)34/h3-11,23-24,32-35H,1-2H3,(H,38,39) 9-(4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9,10-dihydroanthracen-9-yl)-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid 538.5 5320959 BXGC0009698 Rheidin B C30H20O8 BYPYDHLERFKKKV-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O InChI=1S/C30H20O8/c1-12-8-16-22(14-4-2-6-18(31)24(14)28(35)26(16)20(33)9-12)23-15-5-3-7-19(32)25(15)29(36)27-17(23)10-13(30(37)38)11-21(27)34/h2-11,22-23,31-34H,1H3,(H,37,38) 9-(4,5-dihydroxy-2-methyl-10-oxo-9,10-dihydroanthracen-9-yl)-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid 508.48 5320958 BXGC0009699 (R)-3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one C10H10O4 DHLPMLVSBRRUGA-UHFFFAOYSA-N CC1CC2=C(C(O)=CC(O)=C2)C(=O)O1 InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3 6,8-dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one 194.18 439718 BXGC0009700 Bisacumol C15H22O NRBFEAZFHRHFFQ-UHFFFAOYSA-N CC(CC(O)C=C(C)C)C1=CC=C(C)C=C1 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13,15-16H,10H2,1-4H3 2-methyl-6-(4-methylphenyl)hept-2-en-4-ol 218.33 5315469 BXGC0009701 Bisacurol C15H24O KRPZTCZJBVPGEM-UHFFFAOYSA-N CC(CC(O)C=C(C)C)C1CCC(=C)C=C1 InChI=1S/C15H24O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-16H,3,6,8,10H2,1-2,4H3 2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-ol 220.35 14287403 BXGC0009702 7,8-Dihydro-3-methylpyrrolo[1,2-a]pyrimidin-2(6H)-one C8H10N2O KRYURACLPUIPBO-UHFFFAOYSA-N CC1=CN2CCCC2=NC1=O InChI=1S/C8H10N2O/c1-6-5-10-4-2-3-7(10)9-8(6)11/h5H,2-4H2,1H3 3-methyl-2H,6H,7H,8H-pyrrolo[1,2-a]pyrimidin-2-one 150.18 5319799 BXGC0009703 L-gamma-Glutamyl-beta-phenyl-beta-L-alanine C14H18N2O5 IDPGQVFKQDLMJA-UHFFFAOYSA-N NC(CCC(=O)NC(CC(O)=O)C1=CC=CC=C1)C(O)=O InChI=1S/C14H18N2O5/c15-10(14(20)21)6-7-12(17)16-11(8-13(18)19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21) 2-amino-4-[(2-carboxy-1-phenylethyl)carbamoyl]butanoic acid 294.3 131752386 BXGC0009704 L-gamma-Glutamyl-S-allylthio-L-cysteine C11H18N2O5S2 VTEHWEWRSAXLHY-UHFFFAOYSA-N NC(CCC(=O)NC(CSSCC=C)C(O)=O)C(O)=O InChI=1S/C11H18N2O5S2/c1-2-5-19-20-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18) 2-amino-4-{[1-carboxy-2-(prop-2-en-1-yldisulfanyl)ethyl]carbamoyl}butanoic acid 322.4 131752387 BXGC0009705 Linatine C10H17N3O5 KWWHDNLMGLRNRN-NKWVEPMBSA-N N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1 1-(4-amino-4-carboxybutanamido)pyrrolidine-2-carboxylic acid 259.26 160920 BXGC0009706 Dinophysistoxin 2 C44H68O13 BRFKTXCAUCYQBT-VAWYXSNFSA-N CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C3CC(C)=CC4(OC(CC(C)(O)C(O)=O)CCC4O)O3)OC2C(O)C1=C)C1CCCC2(OCCCC2C)O1 InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1- 2-hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylp 805 6437082 BXGC0009707 Tuberin C10H11NO2 SZCZSKMCTGEJKI-VOTSOKGWSA-N [H]\C(N=CO)=C(\[H])C1=CC=C(OC)C=C1 InChI=1S/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-8H,1H3,(H,11,12)/b7-6+ N-[(E)-2-(4-methoxyphenyl)ethenyl]carboximidic acid 177.2 5352006 CHEMBL1967986 BXGC0009708 Desmosflavone C18H16O4 PQZXFPBMXPGZMO-UHFFFAOYSA-N COC1=C(C)C2=C(C(=O)C=C(O2)C2=CC=CC=C2)C(O)=C1C InChI=1S/C18H16O4/c1-10-16(20)15-13(19)9-14(12-7-5-4-6-8-12)22-18(15)11(2)17(10)21-3/h4-9,20H,1-3H3 5-hydroxy-7-methoxy-6,8-dimethyl-2-phenyl-4H-chromen-4-one 296.32 369598 CHEMBL51162 BXGC0009709 Arachidoside C16H16O6 NJHJXXLBWQXMRO-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2CC1O InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3 2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 304.29 597207 BXGC0009710 2-Hydroxy-6-tridecylbenzoic acid C20H32O3 VEPUCZUJLKAVNM-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23) 2-hydroxy-6-tridecylbenzoic acid 320.47 161306 50259931 CHEMBL476921 BXGC0009711 2-Hydroxy-6-(8-tridecenyl)benzoic acid C20H30O3 NIHXXEQAKMXJMU-SREVYHEPSA-N CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1 InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6- 2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid 318.45 131752388 BXGC0009712 2-(10-Heptadecenyl)-6-hydroxybenzoic acid C24H38O3 MBYNDKVOZOAOIS-FPLPWBNLSA-N CCCCCC\C=C/CCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1 InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7- 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoic acid 374.56 5469634 50259930 CHEMBL470768 BXGC0009713 Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate C25H40O3 ASEOLGYFIXYYFV-HJWRWDBZSA-N CCCCCC\C=C/CCCCCCCCCC1=C(C(=O)OC)C(O)=CC=C1 InChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(26)24(22)25(27)28-2/h8-9,18,20-21,26H,3-7,10-17,19H2,1-2H3/b9-8- methyl 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoate 388.58 131752389 BXGC0009714 5-Tricosyl-1,3-benzenediol C29H52O2 OHTBGMREZYLZQD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3 5-tricosylbenzene-1,3-diol 432.72 155462 CHEMBL1795557 BXGC0009715 3-(10-Heptadecenyl)phenol C23H38O BIEZSEGUHJMPKG-FPLPWBNLSA-N CCCCCC\C=C/CCCCCCCCCC1=CC(O)=CC=C1 InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(24)21-22/h7-8,17,19-21,24H,2-6,9-16,18H2,1H3/b8-7- 3-[(10Z)-heptadec-10-en-1-yl]phenol 330.55 44575468 50259927 CHEMBL470127 BXGC0009716 (all-E)-3,5,7-Tridecatriene-9,11-diyn-1-ol C13H14O CNMWTIVSNRLOLQ-ZUHOWUEJSA-N CC#CC#C\C=C/C=C\C=C\CCO InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-11,14H,12-13H2,1H3/b7-6-,9-8-,11-10+ (3E,5Z,7Z)-trideca-3,5,7-trien-9,11-diyn-1-ol 186.25 131752390 BXGC0009717 5-(12-Heptadecenyl)-1,3-benzenediol C23H38O2 HUHFXXDYKXJMCS-VOTSOKGWSA-N CCCCC\C=C\CCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,18-20,24-25H,2-5,8-17H2,1H3/b7-6+ 5-[(11E)-heptadec-11-en-1-yl]benzene-1,3-diol 346.55 131752391 BXGC0009718 Gancaonin N C21H20O6 STFVTZQCNYBLNE-UHFFFAOYSA-N COC1=CC=C(C(O)=C1)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O InChI=1S/C21H20O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-10,22-24H,6H2,1-3H3 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 368.38 14604080 BXGC0009719 5,9:6,9-Diepoxy-4-megastigmene C13H20O2 AKKNWGRLXKHQDH-UHFFFAOYSA-N CC12CCC3(O1)C(CO2)=CCCC3(C)C InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3 2,2,9-trimethyl-8,12-dioxatricyclo[7.2.1.01,?]dodec-5-ene 208.3 73817713 BXGC0009720 5-Heptadecyl-1,3-benzenediol C23H40O2 BBGNINPPDHJETF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3 5-heptadecylbenzene-1,3-diol 348.56 181700 CHEMBL497530 BXGC0009721 5-(2-Heptadecenyl)-1,3-benzenediol C23H38O2 BPEIRDYFAYZUNF-FOCLMDBBSA-N CCCCCCCCCCCCCC\C=C\CC1=CC(O)=CC(O)=C1 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h15-16,18-20,24-25H,2-14,17H2,1H3/b16-15+ 5-[(2E)-heptadec-2-en-1-yl]benzene-1,3-diol 346.55 131752392 BXGC0009722 Irisresorcinol C23H38O2 VBBLHZOJAWSCSP-BQYQJAHWSA-N CCCCCC\C=C\CCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h7-8,18-20,24-25H,2-6,9-17H2,1H3/b8-7+ 5-[(10E)-heptadec-10-en-1-yl]benzene-1,3-diol 346.55 13845892 BXGC0009723 Cardoltriene C21H30O2 OOXBEOHCOCMKAC-AOSYACOCSA-N OC1=CC(CCCCCCC\C=C\C\C=C\CC=C)=CC(O)=C1 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4+,8-7+ 5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol 314.46 6440219 BXGC0009724 5-(8,11-Pentadecadienyl)-1,3-benzenediol C21H32O2 UFMJCOLGRWKUKO-UTOQUPLUSA-N CCC\C=C/C\C=C/CCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h4-5,7-8,16-18,22-23H,2-3,6,9-15H2,1H3/b5-4-,8-7- 5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol 316.48 11702450 50292428 CHEMBL459604 BXGC0009725 Brevifolincarboxylic acid C13H8O8 JFJWMFPFMLRLMI-UHFFFAOYSA-N OC(=O)C1CC(=O)C2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O2 InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19) 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid 292.2 9838995 BXGC0009726 Physagulin C C30H38O9 VVQRJFUYBNCTQX-UHFFFAOYSA-N CC(C1CC(C)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC21C InChI=1S/C30H38O9/c1-13-11-19(37-25(34)14(13)2)15(3)29-24(39-29)23(36-16(4)31)28(35)18-12-22-30(38-22)21(33)8-7-20(32)27(30,6)17(18)9-10-26(28,29)5/h7-8,15,17-19,21-24,33,35H,9-12H2,1-6H3 16-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-6,12-dihydroxy-2,17-dimethyl-3-oxo-8,15-dioxahexacyclo[9.8.0.02,?.0?,?.012,1?.01?,1?]nonadec-4-en-13-yl acetate 542.62 85155112 BXGC0009727 Glycinoprenol 11 C55H96O UXICBYIGXYAKQO-DGDFVRFVSA-N CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO InChI=1S/C55H96O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h29,31,33,35,37,39,41,43,45-47,56H,13-28,30,32,34,36,38,40,42,44H2,1-12H3/b48- (2Z,6E,10E,14E,18Z,22Z,26Z,30E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol 773.35 131752393 BXGC0009728 Glycinoprenol 10 C50H88O VXLKCFIDVJZHGS-GAZVJNJYSA-N CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO InChI=1S/C50H88O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h27,29,31,33,35,37,39,41-43,51H,12-26,28,30,32,34,36,38,40H2,1-11H3/b44-27+,45-29-,46-31+,47- (2Z,6E,10E,14E,18E,22Z,26E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26-heptaen-1-ol 705.23 131752394 BXGC0009729 Glycinoprenol 9 C45H80O FWVIPKAFIXXKIW-NSAJWJIGSA-N CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO InChI=1S/C45H80O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h25,27,29,31,33,35,37-39,46H,11-24,26,28,30,32,34,36H2,1-10H3/b40-25+,41-27-,42-29-,43-31-,44-33+,45-35+ (2E,6E,10Z,14Z,18Z,22E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22-hexaen-1-ol 637.12 131752395 BXGC0009730 Goshonoside F1 C26H44O8 JAFZKPLEKRHFFD-XNTDXEJSSA-N C\C(CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O InChI=1S/C26H44O8/c1-15(10-12-33-24-23(32)22(31)21(30)18(13-27)34-24)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-28/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+ 2-{[(2E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 484.62 13855760 BXGC0009731 Goshonoside F2 C26H44O8 CWDBCXIAEGDANA-XNTDXEJSSA-N C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO InChI=1S/C26H44O8/c1-15(10-12-27)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-33-24-23(32)22(31)21(30)18(13-28)34-24/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+ 2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 484.62 13855763 BXGC0009732 Goshonoside F5 C32H54O13 QIOMMMCQFIBVKA-MHWRWJLKSA-N C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O InChI=1S/C32H54O13/c1-16(10-12-42-29-27(40)25(38)23(36)19(13-33)44-29)5-7-18-17(2)6-8-21-31(18,3)11-9-22(35)32(21,4)15-43-30-28(41)26(39)24(37)20(14-34)45-30/h10,18-30,33-41H,2,5-9,11-15H2,1,3-4H3/b16-10+ 2-({2-hydroxy-1,4a-dimethyl-5-[(3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 646.76 13855772 BXGC0009733 Goshonoside F6 C31H52O12 NUDLZKKCTSSWNM-MHWRWJLKSA-N C\C(CCC1C(=C)CCC2C(C)(CO)C(O)CCC12C)=C/COC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C31H52O12/c1-16(5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-33)10-12-40-28-27(39)25(37)24(36)20(43-28)14-41-29-26(38)23(35)19(13-32)42-29/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3/b16-10+ 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(2E)-5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}oxane-3,4,5-triol 616.74 131752396 BXGC0009734 Longistylin A C20H22O2 MPDBOKIOROLWQP-KHPPLWFESA-N COC1=CC(\C=C/C2=CC=CC=C2)=CC(O)=C1CC=C(C)C InChI=1S/C20H22O2/c1-15(2)9-12-18-19(21)13-17(14-20(18)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10- 3-methoxy-2-(3-methylbut-2-en-1-yl)-5-[(Z)-2-phenylethenyl]phenol 294.39 131752397 BXGC0009735 Longistylin C C20H22O HPQIYBHUJSJOMV-KHPPLWFESA-N COC1=C(CC=C(C)C)C=CC(\C=C/C2=CC=CC=C2)=C1 InChI=1S/C20H22O/c1-16(2)9-13-19-14-12-18(15-20(19)21-3)11-10-17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3/b11-10- 2-methoxy-1-(3-methylbut-2-en-1-yl)-4-[(Z)-2-phenylethenyl]benzene 278.39 131752398 BXGC0009736 (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide C15H20O5 BWSYOMVQMMVGIN-UHFFFAOYSA-N CC1=C2C(CC3(C)OC3CCC3(C)OC3C2O)OC1=O InChI=1S/C15H20O5/c1-7-10-8(18-13(7)17)6-15(3)9(19-15)4-5-14(2)12(20-14)11(10)16/h8-9,11-12,16H,4-6H2,1-3H3 2-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,?.0?,1?]pentadec-1(15)-en-14-one 280.32 73880643 BXGC0009737 ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6-O-glucoside C26H40O11 RNCYPVVUMUQCQI-QHGMSFHASA-N [H][C@]1(CC[C@@H]2C[C@]1(C[C@]2(O)CO)C=O)[C@]1(C)CCC[C@]2(C)[C@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC2=O InChI=1S/C26H40O11/c1-23(15-5-4-13-8-25(15,11-28)10-26(13,34)12-29)6-3-7-24(2)19(23)21(37-22(24)33)36-20-18(32)17(31)16(30)14(9-27)35-20/h11,13-21,27,29-32,34H,3-10,12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23+,24-,25+,26+/m1/s1 2-(4,7a-dimethyl-1-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-2-benzofuran-4-yl)-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde 528.59 14780962 BXGC0009738 Glandulone A C15H18O3 RBVBEULSUHQTPE-BJMVGYQFSA-N CC(CC\C=C(/C)C=O)C1=CC(=O)C(C)=CC1=O InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3/b10-5+ (2E)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal 246.3 11357032 BXGC0009739 Glandulone B C15H16O3 TUGXTSKUBLGSJF-YOYBCKCWSA-N C\C(C=O)=C/C\C=C(/C)C1=CC(=O)C(C)=CC1=O InChI=1S/C15H16O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5-9H,4H2,1-3H3/b10-5+,11-6+ (2E,5E)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hepta-2,5-dienal 244.29 131752399 BXGC0009740 Toralactone C15H12O5 WEHXAEGTVPWKDY-UHFFFAOYSA-N COC1=CC(O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1 InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3 9,10-dihydroxy-7-methoxy-3-methyl-1H-benzo[g]isochromen-1-one 272.25 5321980 BXGC0009741 Cassiaside C C27H32O15 GBGJNKYTLIUCMX-UHFFFAOYSA-N COC1=CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=C2C(O)=C3C(=O)OC(C)=CC3=CC2=C1 InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3 10-hydroxy-7-methoxy-3-methyl-9-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-benzo[g]isochromen-1-one 596.53 14189968 BXGC0009742 Tetracosyl ferulate C34H58O4 VUUWEVURXOCTGG-SGEDCAFJSA-N CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C/C1=CC(OC)=C(O)C=C1 InChI=1S/C34H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-38-34(36)28-26-31-25-27-32(35)33(30-31)37-2/h25-28,30,35H,3-24,29H2,1-2H3/b28-26- tetracosyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 530.82 BXGC0009743 Methyl 3,4,5-trimethoxycinnamate C13H16O5 KLXHCGFNNUQTEY-AATRIKPKSA-N COC(=O)\C=C\C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+ methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate 252.26 735846 CHEMBL1991500 BXGC0009744 6-Deoxy-gamma-mangostin C23H24O5 XEWOBYXKXJFGNN-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC3=C(C2=O)C(CC=C(C)C)=C(O)C=C3)C=C1O InChI=1S/C23H24O5/c1-12(2)5-7-14-16(24)9-10-18-20(14)23(27)21-19(28-18)11-17(25)15(22(21)26)8-6-13(3)4/h5-6,9-11,24-26H,7-8H2,1-4H3 1,3,7-trihydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 380.43 13873657 BXGC0009745 N-gamma-Glutamyl-S-cis-(1-propenyl)cysteine C11H18N2O5S MUFSTXJBHAEIBT-GORDUTHDSA-N C\C=C\SCC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+ 2-amino-4-({1-carboxy-2-[(1E)-prop-1-en-1-ylsulfanyl]ethyl}carbamoyl)butanoic acid 290.34 25245846 BXGC0009746 Gravacridonediolacetate C21H21NO6 HPCOINMYMUXGLS-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)COC(C)=O)C=C2O InChI=1S/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3 2-hydroxy-2-{5-hydroxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-2-yl}propyl acetate 383.39 131752400 BXGC0009747 (9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid C18H34O5 MDIUMSLCYIJBQC-BUHFOSPRSA-N CCCCCC(O)C(O)\C=C\C(O)CCCCCCCC(O)=O InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ (10E)-9,12,13-trihydroxyoctadec-10-enoic acid 330.46 5282966 CHEMBL469617 BXGC0009748 xI-Dihydro-2-methyl-3(2H)-thiophenone C5H8OS YMZZPMVKABUEBL-UHFFFAOYSA-N CC1SCCC1=O InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3 2-methylthiolan-3-one 116.18 61664 BXGC0009749 xi-3,6-Dihydro-4-methyl-2-(2-methyl-1-propenyl)-2H-pyran C10H16O FRISMOQHTLZZRP-UHFFFAOYSA-N CC(C)=CC1CC(C)=CCO1 InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3 4-methyl-2-(2-methylprop-1-en-1-yl)-3,6-dihydro-2H-pyran 152.23 61275 BXGC0009750 (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal C12H14O4 DNAVOCNYHNNEQI-PLNGDYQASA-N COC1=CC(OC)=C(OC)C=C1\C=C/C=O InChI=1S/C12H14O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-8H,1-3H3/b5-4- (2Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal 222.24 46906714 CHEMBL1163242 BXGC0009751 Cyclobrassinin sulfoxide C11H10N2OS2 YUXKTUVIOWXKPA-UHFFFAOYSA-N CS(=O)C1=NCC2=C(NC3=CC=CC=C23)S1 InChI=1S/C11H10N2OS2/c1-16(14)11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3 2-methanesulfinyl-4H,9H-[1,3]thiazino[6,5-b]indole 250.34 14585498 BXGC0009752 Methylhalfordinol C15H12N2O2 LHPXYPROPRFEQE-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1 InChI=1S/C15H12N2O2/c1-18-13-6-4-11(5-7-13)14-10-17-15(19-14)12-3-2-8-16-9-12/h2-10H,1H3 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridine 252.27 928446 CHEMBL1515025 BXGC0009753 Pollenitin C16H12O7 VRODWQGSCHPDJK-UHFFFAOYSA-N COC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C=C1 InChI=1S/C16H12O7/c1-22-10-6-9(18)11-13(20)14(21)15(23-16(11)12(10)19)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one 316.26 44259965 BXGC0009754 Lansiumamide B C18H17NO VJGRWRRIAJQNFU-SQIWNDBBSA-N CN(\C=C\C1=CC=CC=C1)C(=O)\C=C\C1=CC=CC=C1 InChI=1S/C18H17NO/c1-19(15-14-17-10-6-3-7-11-17)18(20)13-12-16-8-4-2-5-9-16/h2-15H,1H3/b13-12+,15-14+ (2E)-N-methyl-3-phenyl-N-[(E)-2-phenylethenyl]prop-2-enamide 263.33 11242495 BXGC0009755 Lansiumamide A C17H15NO DAZFHZLCFLDNPG-WCYNZMGESA-N O=C(N\C=C/C1=CC=CC=C1)\C=C\C1=CC=CC=C1 InChI=1S/C17H15NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-14H,(H,18,19)/b12-11+,14-13- (2E)-3-phenyl-N-[(Z)-2-phenylethenyl]prop-2-enamide 249.31 11414008 BXGC0009756 Chlorophyll a C55H72MgN4O5 ATNHDLDRLWWWCB-NOEFFRSSSA-M CCC1=C(C)C2=[N]3C1=CC1=C(C)C4=C5N1[Mg]31N3C(=CC6=[N]1C(C(CCC(=O)OC\C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C6C)=C5C(C(=O)OC)C4=O)C(C)=C(C=C)C3=C2 InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-2 (5R,22S,23S)-17-ethenyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25lambda5,26lambda5,27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0 893.49 45109766 BXGC0009757 Cibaric acid C18H28O5 LFTUCYCUYUJMJB-HNBCEUTISA-N OCC\C=C\C(\O)=C\C(=O)C\C=C\CCCCCCCC(O)=O InChI=1S/C18H28O5/c19-14-10-9-12-17(21)15-16(20)11-7-5-3-1-2-4-6-8-13-18(22)23/h5,7,9,12,15,19,21H,1-4,6,8,10-11,13-14H2,(H,22,23)/b7-5+,12-9+,17-15- (9E,13Z,15E)-14,18-dihydroxy-12-oxooctadeca-9,13,15-trienoic acid 324.41 20839146 BXGC0009758 Piperolactam D C17H13NO4 PHKYZFGDNGACRM-UHFFFAOYSA-N COC1=C(OC)C(O)=C2C3=C1C(=O)NC3=CC1=CC=CC=C21 InChI=1S/C17H13NO4/c1-21-15-13-12-10(18-17(13)20)7-8-5-3-4-6-9(8)11(12)14(19)16(15)22-2/h3-7,19H,1-2H3,(H,18,20) 15-hydroxy-13,14-dimethoxy-10-azatetracyclo[7.6.1.02,?.012,1?]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one 295.29 14039008 BXGC0009759 Piperolactam C C18H15NO4 GYYIMUXZCUHECT-UHFFFAOYSA-N COC1=C(OC)C(OC)=C2C3=C1C(=O)NC3=CC1=CC=CC=C21 InChI=1S/C18H15NO4/c1-21-15-12-10-7-5-4-6-9(10)8-11-13(12)14(18(20)19-11)16(22-2)17(15)23-3/h4-8H,1-3H3,(H,19,20) 13,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,?.012,1?]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one 309.32 10881419 CHEMBL250441 BXGC0009760 Hericerin C27H33NO3 ULSKNVPXNYBAQZ-MOSHPQCFSA-N COC1=C(C\C=C(\C)CCC=C(C)C)C(O)=C2C(=O)N(CCC3=CC=CC=C3)CC2=C1 InChI=1S/C27H33NO3/c1-19(2)9-8-10-20(3)13-14-23-24(31-4)17-22-18-28(27(30)25(22)26(23)29)16-15-21-11-6-5-7-12-21/h5-7,9,11-13,17,29H,8,10,14-16,18H2,1-4H3/b20-13- 6-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-7-hydroxy-5-methoxy-2-(2-phenylethyl)-2,3-dihydro-1H-isoindol-1-one 419.56 131752403 BXGC0009761 Dioscoretine C13H23NO3 YWVYEZNFPRWGMM-UHFFFAOYSA-N CC(CC(O)=O)CC1(O)CC2CCC1CN2C InChI=1S/C13H23NO3/c1-9(5-12(15)16)6-13(17)7-11-4-3-10(13)8-14(11)2/h9-11,17H,3-8H2,1-2H3,(H,15,16) 4-{5-hydroxy-2-methyl-2-azabicyclo[2.2.2]octan-5-yl}-3-methylbutanoic acid 241.33 10060255 BXGC0009762 Brassicanal C C10H9NO3S OWWULYVDNVCJLP-UHFFFAOYSA-N COS(=O)C1=C(C=O)C2=CC=CC=C2N1 InChI=1S/C10H9NO3S/c1-14-15(13)10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3 methyl 3-formyl-1H-indole-2-sulfinate 223.25 11954907 BXGC0009763 Buntanine C20H21NO5 XUUGIWDILRFFER-UHFFFAOYSA-N COC1=C(O)C=CC2=C1N(C)C1=CC(O)=C(CC=C(C)C)C(O)=C1C2=O InChI=1S/C20H21NO5/c1-10(2)5-6-11-15(23)9-13-16(18(11)24)19(25)12-7-8-14(22)20(26-4)17(12)21(13)3/h5,7-9,22-24H,6H2,1-4H3 1,3,6-trihydroxy-5-methoxy-10-methyl-2-(3-methylbut-2-en-1-yl)-9,10-dihydroacridin-9-one 355.38 5281838 BXGC0009764 Brassicanal A C9H7NOS ITVZJCAUYSGPDZ-UHFFFAOYSA-N SC1=C(C=O)C2=CC=CC=C2N1 InChI=1S/C9H7NOS/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,10,12H 2-sulfanyl-1H-indole-3-carbaldehyde 177.22 10910114 BXGC0009765 Brassicanal B C12H11NO2S ZIEFIDANMCIAOW-UHFFFAOYSA-N CC1(O)CSC2=C(C=O)C3=CC=CC=C3N12 InChI=1S/C12H11NO2S/c1-12(15)7-16-11-9(6-14)8-4-2-3-5-10(8)13(11)12/h2-6,15H,7H2,1H3 3-hydroxy-3-methyl-2H,3H-[1,3]thiazolo[3,2-a]indole-9-carbaldehyde 233.29 368117 BXGC0009766 Calystegin A3 C7H13NO3 XOCBOVUINUHZJA-UHFFFAOYSA-N OC1CC2CCC(O)(N2)C1O InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2 8-azabicyclo[3.2.1]octane-1,2,3-triol 159.18 4486820 BXGC0009767 Calystegine B2 C7H13NO4 FXFBVZOJVHCEDO-UHFFFAOYSA-N OC1C2CCC(O)(N2)C(O)C1O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2 8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol 175.18 3693124 BXGC0009768 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam C20H29NO3 QTRZXLVUEGDULY-UHFFFAOYSA-N CC1CCC2C1C(=O)OC(C2C)N1C=C(C)C2CCC(C)C2C1=O InChI=1S/C20H29NO3/c1-10-5-7-14-12(3)9-21(18(22)16(10)14)19-13(4)15-8-6-11(2)17(15)20(23)24-19/h9-11,13-17,19H,5-8H2,1-4H3 2-{4,7-dimethyl-1-oxo-octahydrocyclopenta[c]pyran-3-yl}-4,7-dimethyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridin-1-one 331.45 14133659 BXGC0009769 Nepetalactam C10H15NO UFGRADREDASLJW-UHFFFAOYSA-N CC1CCC2C1C(=O)NC=C2C InChI=1S/C10H15NO/c1-6-3-4-8-7(2)5-11-10(12)9(6)8/h5-6,8-9H,3-4H2,1-2H3,(H,11,12) 4,7-dimethyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridin-1-one 165.23 14133657 BXGC0009770 Narceinone C23H25NO9 HXFMRYFLZVSZMP-UHFFFAOYSA-N COC1=C(OC)C(C(O)=O)=C(C=C1)C(=O)C(=O)C1=C(OC)C2=C(OCO2)C=C1CCN(C)C InChI=1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28) 6-(2-{6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}-2-oxoacetyl)-2,3-dimethoxybenzoic acid 459.45 14355673 BXGC0009771 Acrimarine H C30H27NO7 LUTVFOXEXBZKQE-UHFFFAOYSA-N COC1=CC2=C(C=CC(=O)O2)C=C1C(C=C(C)C)C1=C(O)C2=C(C=C1OC)N(C)C1=C(C=CC=C1O)C2=O InChI=1S/C30H27NO7/c1-15(2)11-19(18-12-16-9-10-25(33)38-22(16)14-23(18)36-4)26-24(37-5)13-20-27(30(26)35)29(34)17-7-6-8-21(32)28(17)31(20)3/h6-14,19,32,35H,1-5H3 1,5-dihydroxy-3-methoxy-2-[1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbut-2-en-1-yl]-10-methyl-9,10-dihydroacridin-9-one 513.54 14702537 BXGC0009772 Torachrysone 8-glucoside C20H24O9 GHKWPHRULCFTBB-UHFFFAOYSA-N COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1 InChI=1S/C20H24O9/c1-8-4-10-5-11(27-3)6-12(15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3 1-(1-hydroxy-6-methoxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one 408.4 14345578 BXGC0009773 Octyl acetate C10H20O2 YLYBTZIQSIBWLI-UHFFFAOYSA-N CCCCCCCCOC(C)=O InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3 octyl acetate 172.26 8164 CHEMBL2228456 BXGC0009774 Octyl formate C9H18O2 AVBRYQRTMPHARE-UHFFFAOYSA-N CCCCCCCCOC=O InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3 octyl formate 158.24 8176 BXGC0009775 Soyasaponin A1 C59H96O29 XFXHYKZIZSNVSQ-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(6 6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hyd 1269.38 157242 BXGC0009776 Soyasaponin A2 C53H86O24 QSWYVJWAKZGGIL-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)2 6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5- 1107.24 15588627 BXGC0009777 Soyasaponin A3 C48H78O19 NQGDGFITHGCDAO-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)C(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,4 6-{[9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydro 959.12 188847 BXGC0009778 Gibberellin A1 glucosyl ester C25H34O11 YNUHPGJFLBSPMR-HRHVLVCKSA-N [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21OC3=O InChI=1S/C25H34O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(27)22(2,21(32)36-25)18(25)14(23)19(31)35-20-17(30)16(29)15(28)11(8-26)34-20/h11-18,20,26-30,33H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylate 510.53 BXGC0009779 Gibberellin A4 glucosyl ester C25H34O10 WAJNZXFSVANOAB-BELPUEJPSA-N [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1([H])[C@]3(C)[C@@H](O)CC[C@@]21OC3=O InChI=1S/C25H34O10/c1-10-7-24-8-11(10)3-4-13(24)25-6-5-14(27)23(2,22(32)35-25)19(25)15(24)20(31)34-21-18(30)17(29)16(28)12(9-26)33-21/h11-19,21,26-30H,1,3-9H2,2H3/t11-,12-,13-,14+,15-,16-,17+,18-,19-,21+,23-,24+,25-/m1/s1 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylate 494.53 BXGC0009780 Gibberellin A37 glucosyl ester C26H36O10 BQKJRWQLMRWZET-ZOZQERSZSA-N [H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])[C@@]22CC[C@H](O)[C@]1(C)C(=O)OC2 InChI=1S/C26H36O10/c1-11-7-26-8-12(11)3-4-14(26)25-6-5-15(28)24(2,23(33)34-10-25)20(25)16(26)21(32)36-22-19(31)18(30)17(29)13(9-27)35-22/h12-20,22,27-31H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,24+,25-,26+/m1/s1 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylate 508.56 BXGC0009781 Azukisaponin I C42H68O13 PPWWANBMWAQXLQ-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51) 3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 780.98 14103656 BXGC0009782 Geranyl propionate C13H22O2 BYCHQEILESTMQU-XFXZXTDPSA-N CCC(=O)OC\C=C(\C)CCC=C(C)C InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9- (2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate 210.31 5365982 BXGC0009783 Geranyl butyrate C14H24O2 ZSBOMYJPSRFZAL-RAXLEYEMSA-N CCCC(=O)OC\C=C(\C)CCC=C(C)C InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10- (2Z)-3,7-dimethylocta-2,6-dien-1-yl butanoate 224.34 5352162 BXGC0009784 gamma-L-Glutamyl-L-methionine sulfoxide C10H18N2O6S NEVSWSOSRAOCGK-UHFFFAOYSA-N CS(=O)CCC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C10H18N2O6S/c1-19(18)5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17) 2-amino-4-[(1-carboxy-3-methanesulfinylpropyl)carbamoyl]butanoic acid 294.33 13894653 BXGC0009785 gamma-L-Glutamyl-L-pipecolic acid C11H18N2O5 MNEBDCWSYIPUDZ-UHFFFAOYSA-N NC(CCC(=O)N1CCCCC1C(O)=O)C(O)=O InChI=1S/C11H18N2O5/c12-7(10(15)16)4-5-9(14)13-6-2-1-3-8(13)11(17)18/h7-8H,1-6,12H2,(H,15,16)(H,17,18) 1-(4-amino-4-carboxybutanoyl)piperidine-2-carboxylic acid 258.27 69247902 BXGC0009786 Trigofoenoside F C51H84O23 BHXVNJJNKMZPQB-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(COC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)6 2-({[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en- 1065.2 131752407 BXGC0009787 Trigofoenoside G C56H92O27 BTKYWGCMCQREJD-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(COC2OC(CO)C(OC3OCC(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-5 2-({[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8 1197.31 131752408 BXGC0009788 Trigofoenoside E1 C51H84O22 OGDZMTXQECKLNF-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-4 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane- 1049.2 76152868 BXGC0009789 Acidissiminol C25H31NO3 FDTDKBQVKSHHIE-CAPFRKAQSA-N CC(C)=CCC(O)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1 InChI=1S/C25H31NO3/c1-19(2)9-14-24(27)20(3)16-18-29-23-12-10-21(11-13-23)15-17-26-25(28)22-7-5-4-6-8-22/h4-13,16,24,27H,14-15,17-18H2,1-3H3,(H,26,28)/b20-16+ N-[2-(4-{[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}phenyl)ethyl]benzamide 393.52 14506785 BXGC0009790 Acidissiminin C43H65NO4 AKRJIIVORCSJLA-LAWMERGMSA-N CCCCCCCCCCCCCCCCCC(=O)OC(CC=C(C)C)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1 InChI=1S/C43H65NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-42(45)48-41(31-26-36(2)3)37(4)33-35-47-40-29-27-38(28-30-40)32-34-44-43(46)39-23-20-19-21-24-39/h19-21,23-24,26-30,33,41H,5-18,22,25,31-32,34-35H2,1-4H3,(H,44,46)/b37-33+ (2E)-3,7-dimethyl-1-{4-[2-(phenylformamido)ethyl]phenoxy}octa-2,6-dien-4-yl octadecanoate 659.98 6442730 BXGC0009791 Acidissiminin epoxide C43H65NO5 HFHPIKRMXPBEKX-JSLDZMDGSA-N CCCCCCCCCCCCCCCCCC(=O)OC(CC1OC1(C)C)C(\C)=C\COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1 InChI=1S/C43H65NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-41(45)48-39(34-40-43(3,4)49-40)35(2)31-33-47-38-28-26-36(27-29-38)30-32-44-42(46)37-23-20-19-21-24-37/h19-21,23-24,26-29,31,39-40H,5-18,22,25,30,32-34H2,1-4H3,(H,44,46)/b35-31+ (3E)-1-(3,3-dimethyloxiran-2-yl)-3-methyl-5-{4-[2-(phenylformamido)ethyl]phenoxy}pent-3-en-2-yl octadecanoate 675.98 102275987 BXGC0009792 z-Clausenamide C18H17NO2 VRSSZILNAITUII-QXMHVHEDSA-N CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1 InChI=1S/C18H17NO2/c1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-12,16-17,20H,1H3/b12-11- 5-hydroxy-3-methyl-6-phenyl-3,4,5,6-tetrahydro-3-benzazocin-4-one 279.33 131751228 BXGC0009793 Medicoside G C42H66O16 LFWLYNKBYSIXAH-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-31(51)29(49)27(47)23(18-44)56-34)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(52)53)25(38)9-10-40(24,39)5)57-33-30(50)28(48)26(46)22(17-43)55-33/h7,20-34,43-51H,8-18H2,1-6H3,(H,52,53) 2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid 826.96 495195 BXGC0009794 Azukisaponin VI C54H86O25 YRJVEPWBEBAMTP-UHFFFAOYSA-N CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C54H86O25/c1-49-13-14-50(2,48(71)79-46-40(68)35(63)32(60)26(75-46)20-72-44-38(66)33(61)30(58)24(18-55)73-44)17-23(49)22-7-8-28-51(3)11-10-29(52(4,21-57)27(51)9-12-54(28,6)53(22,5)16-15-49)76-47-42(37(65)36(64)41(77-47)43(69)70)78-45-39(67)34(62)3 3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{ 1135.25 13035678 BXGC0009795 Thiiraneacetonitrile C4H5NS BKIZJNMVTRYGSW-UHFFFAOYSA-N N#CCC1CS1 InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2 2-(thiiran-2-yl)acetonitrile 99.15 148821 BXGC0009796 Medicanine C7H13NO3 ROVDTLLPFWAZJC-UHFFFAOYSA-N OCCCN1CCC1C(O)=O InChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11) 1-(3-hydroxypropyl)azetidine-2-carboxylic acid 159.18 101409750 BXGC0009797 Xanthotoxol glucoside C17H16O9 CXQMYXUCGMYFCD-UHFFFAOYSA-N OCC1OC(OC2=C3OC(=O)C=CC3=CC3=C2OC=C3)C(O)C(O)C1O InChI=1S/C17H16O9/c18-6-9-11(20)12(21)13(22)17(24-9)26-16-14-8(3-4-23-14)5-7-1-2-10(19)25-15(7)16/h1-5,9,11-13,17-18,20-22H,6H2 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one 364.3 13846551 BXGC0009798 Hydroxymethyl indol-3-yl ketone C10H9NO2 IBLZDDPFMAFWKP-UHFFFAOYSA-N OCC(=O)C1=CNC2=CC=CC=C12 InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-5,11-12H,6H2 2-hydroxy-1-(1H-indol-3-yl)ethan-1-one 175.18 200631 CHEMBL524903 BXGC0009799 Litebamine C20H21NO4 QOWFEPGZJDCIKG-UHFFFAOYSA-N COC1=C(O)C=C2C=CC3=C4CCN(C)CC4=C(O)C(OC)=C3C2=C1 InChI=1S/C20H21NO4/c1-21-7-6-12-13-5-4-11-8-16(22)17(24-2)9-14(11)18(13)20(25-3)19(23)15(12)10-21/h4-5,8-9,22-23H,6-7,10H2,1-3H3 9,13-dimethoxy-5-methyl-5-azatetracyclo[8.8.0.02,?.011,1?]octadeca-1,7,9,11,13,15,17-heptaene-8,14-diol 339.39 196885 50250432 CHEMBL453173 BXGC0009800 Niazimin A C18H25NO8 VMTHKXYSTHHGCH-UHFFFAOYSA-N CCOC(=O)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1 InChI=1S/C18H25NO8/c1-4-24-18(23)19-9-12-5-7-13(8-6-12)27-17-15(22)14(21)16(10(2)25-17)26-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,23) 6-(4-{[(ethoxycarbonyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate 383.39 85115123 BXGC0009801 Camalexin C11H8N2S IYODIJVWGPRBGQ-UHFFFAOYSA-N N1C=C(C2=NC=CS2)C2=CC=CC=C12 InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H 3-(1,3-thiazol-2-yl)-1H-indole 200.26 636970 CHEMBL239716 BXGC0009802 6-Methoxy-3-(2-thiazolyl)-1H-indole C12H10N2OS FGXYYCWDPYDAOS-UHFFFAOYSA-N COC1=CC2=C(C=C1)C(=CN2)C1=NC=CS1 InChI=1S/C12H10N2OS/c1-15-8-2-3-9-10(7-14-11(9)6-8)12-13-4-5-16-12/h2-7,14H,1H3 6-methoxy-3-(1,3-thiazol-2-yl)-1H-indole 230.29 11160579 CHEMBL2251538 BXGC0009803 (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one C10H8N2O2 IXOBWMNTICTXOJ-UHFFFAOYSA-N OC1(CC#N)C(=O)NC2=C1C=CC=C2 InChI=1S/C10H8N2O2/c11-6-5-10(14)7-3-1-2-4-8(7)12-9(10)13/h1-4,14H,5H2,(H,12,13) 2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile 188.18 11658413 BXGC0009804 (-)-Dioxibrassinin C11H12N2O2S2 DXLDPLVGKCAHPY-UHFFFAOYSA-N CSC(=S)NCC1(O)C(=O)NC2=C1C=CC=C2 InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14) N-[(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide 268.36 11807698 BXGC0009805 Methoxybrassenin A C13H16N2OS2 GQIAOJZSWXEICD-UHFFFAOYSA-N CON1C=C(CN=C(SC)SC)C2=CC=CC=C12 InChI=1S/C13H16N2OS2/c1-16-15-9-10(8-14-13(17-2)18-3)11-6-4-5-7-12(11)15/h4-7,9H,8H2,1-3H3 [bis(methylsulfanyl)methylidene][(1-methoxy-1H-indol-3-yl)methyl]amine 280.41 101618767 BXGC0009806 Methoxybrassenin B C13H14N2O2S2 NFGCTENDKLNJTI-UHFFFAOYSA-N CON1C=C(C(=O)N=C(SC)SC)C2=CC=CC=C12 InChI=1S/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3 N-[bis(methylsulfanyl)methylidene]-1-methoxy-1H-indole-3-carboxamide 294.39 15145690 BXGC0009807 Methoxybrassitin C12H14N2O2S BHXCFNZULGNWRA-UHFFFAOYSA-N CON1C=C(CNC(=O)SC)C2=C1C=CC=C2 InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15) N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)formamide 250.32 13993677 BXGC0009808 6-Methoxy-9H-carbazole-3-carboxaldehyde C14H11NO2 MPGLRLBJCNRDKU-UHFFFAOYSA-N COC1=CC2=C(NC3=C2C=C(C=O)C=C3)C=C1 InChI=1S/C14H11NO2/c1-17-10-3-5-14-12(7-10)11-6-9(8-16)2-4-13(11)15-14/h2-8,15H,1H3 6-methoxy-9H-carbazole-3-carbaldehyde 225.24 5278452 CHEMBL2036042 BXGC0009809 Methyl 6-methoxy-9H-carbazole-3-carboxylate C15H13NO3 ANFDUFMLLFNVTE-UHFFFAOYSA-N COC(=O)C1=CC2=C(NC3=C2C=C(OC)C=C3)C=C1 InChI=1S/C15H13NO3/c1-18-10-4-6-14-12(8-10)11-7-9(15(17)19-2)3-5-13(11)16-14/h3-8,16H,1-2H3 methyl 6-methoxy-9H-carbazole-3-carboxylate 255.27 14804151 CHEMBL2036043 BXGC0009810 1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde C15H13NO3 YUERFEQINUDZDT-UHFFFAOYSA-N COC1=CC2=C(NC3=C2C=C(C=O)C=C3OC)C=C1 InChI=1S/C15H13NO3/c1-18-10-3-4-13-11(7-10)12-5-9(8-17)6-14(19-2)15(12)16-13/h3-8,16H,1-2H3 1,6-dimethoxy-9H-carbazole-3-carbaldehyde 255.27 14804150 CHEMBL4082208 BXGC0009811 1-[4,9-Dihydro-2-(methylthio)-1,3-thiazino[6,5-b]indol-4-yl]-2-propanone C14H14N2OS2 YKKHSMWTSSXPSC-UHFFFAOYSA-N CSC1=NC(CC(C)=O)C2=C(NC3=CC=CC=C23)S1 InChI=1S/C14H14N2OS2/c1-8(17)7-11-12-9-5-3-4-6-10(9)15-13(12)19-14(16-11)18-2/h3-6,11,15H,7H2,1-2H3 1-[2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indol-4-yl]propan-2-one 290.4 13993678 BXGC0009812 (2E,4E,8E)-Piperamide-C9:3 C20H23NO3 XWQSYLYFCJTIEL-JWXNOOABSA-N O=C(\C=C\C=C\CC\C=C/C1=CC2=C(OCO2)C=C1)N1CCCC1 InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2/b4-2+,9-5-,10-6+ (2E,4E,8Z)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one 325.4 131752410 BXGC0009813 (2E,8E)-Piperamide-C9:2 C20H25NO3 BYKNKNBUHGFXQF-VTBWALSUSA-N O=C(\C=C\CCCC\C=C/C1=CC2=C(OCO2)C=C1)N1CCCC1 InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5-,10-6+ (2E,8Z)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,8-dien-1-one 327.42 131752411 BXGC0009814 (8E)-Piperamide-C9:1 C20H27NO3 VBHDFZGBKBFFDM-UITAMQMPSA-N O=C(CCCCCC\C=C/C1=CC2=C(OCO2)C=C1)N1CCCC1 InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5- (8Z)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)non-8-en-1-one 329.43 131752412 BXGC0009815 (2E,6E)-Piperamide-C7:2 C18H21NO3 RUXALYXWBMBHLF-KYPMKJFLSA-N O=C(\C=C\CC\C=C/C1=CC2=C(OCO2)C=C1)N1CCCC1 InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2/b7-3-,8-4+ (2E,6Z)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hepta-2,6-dien-1-one 299.36 131752413 BXGC0009816 (6E)-Piperamide-C7:1 C18H23NO3 UUHCCOYKUNWUQJ-CLTKARDFSA-N O=C(CCCC\C=C/C1=CC2=C(OCO2)C=C1)N1CCCC1 InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3- (6Z)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one 301.38 131752414 BXGC0009817 (??)-Clausenamide C18H19NO3 WGYGSZOQGYRGIP-UHFFFAOYSA-N CN1C(C(O)C2=CC=CC=C2)C(C(O)C1=O)C1=CC=CC=C1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3 3-hydroxy-5-[hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.35 5315946 BXGC0009818 Cycloclausenamide C18H17NO2 QVGJMLNUOQHRAS-UHFFFAOYSA-N CN1C2C(OC(C2C2=CC=CC=C2)C1=O)C1=CC=CC=C1 InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3 5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one 279.33 13592840 BXGC0009819 Homoclausenamide C18H17NO2 INMHUVDZWKKAOF-UHFFFAOYSA-N CN1C=C(C(C(O)C1=O)C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C18H17NO2/c1-19-12-15(13-8-4-2-5-9-13)16(17(20)18(19)21)14-10-6-3-7-11-14/h2-12,16-17,20H,1H3 3-hydroxy-1-methyl-4,5-diphenyl-1,2,3,4-tetrahydropyridin-2-one 279.33 14157539 BXGC0009820 Koetjapic acid C30H46O4 ASOUKQDZWGOCBR-QCXAWYCZSA-N [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@](C)(CCC(O)=O)C(CC[C@@]12C)C(C)=C)C(O)=O InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20?,22-,23?,26+,27-,28-,29+,30+/m0/s1 (3S,4aR,7S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid 470.68 131752415 BXGC0009821 Motrilin C37H66O7 XZNOZEYKFBKGEY-UHFFFAOYSA-N CCCCCC(O)CCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H66O7/c1-3-4-13-19-30(38)20-16-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-15-12-10-8-6-5-7-9-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3 3-(13-{5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-13-hydroxytridecyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 10722577 BXGC0009822 25-Dehydrofungisterol C28H46O ALAYAXMTAIVXMW-UHFFFAOYSA-N CC(CCC(C)C(C)=C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,19-22,24-26,29H,1,7-9,11-17H2,2-6H3 14-(5,6-dimethylhept-6-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 398.66 74051264 BXGC0009823 (22E,24R)-Stigmasta-4,22-diene-3,6-dione C29H44O2 XWHBTBBUPBKDBB-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8+ 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-ene-5,8-dione 424.66 14825797 BXGC0009824 (24R)-Ergost-4-ene-3,6-dione C28H44O2 HYALICAWDSDCPS-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-ene-5,8-dione 412.65 73197873 BXGC0009825 Ergost-4-en-3-one C28H46O QQIOPZFVTIHASB-SRGSQMPJSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(C)C(C)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19?,20-,23+,24-,25+,26+,27+,28-/m1/s1 (1S,2R,10S,11S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 398.66 14537344 BXGC0009826 (24R)-Ergost-4-en-3-one C28H46O QQIOPZFVTIHASB-IMUDCKKOSA-N [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@H]1CC[C@]1(C)[C@H](CC[C@@H]21)[C@H](C)CC[C@@H](C)C(C)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23+,24-,25+,26+,27+,28-/m1/s1 (2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 398.66 11988279 BXGC0009827 (24S)-Ergost-4-en-3-one C28H46O QQIOPZFVTIHASB-WUYCRTRWSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](C)C(C)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1 (1S,2R,10S,11S,14R,15R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 398.66 14537343 BXGC0009828 Cicerin C17H14O7 MNXNLFUKHPLPES-UHFFFAOYSA-N COC1=CC2=C(OCO2)C=C1C1COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3 5,7-dihydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one 330.29 46881084 CHEMBL1088034 BXGC0009829 Dihydrophaseic acid C15H22O5 XIVFQYWMMJWUCD-IGTFLHFFSA-N C\C(\C=C\C1(O)C2(C)COC1(C)CC(O)C2)=C\C(O)=O InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6- (2Z,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid 282.33 131752416 BXGC0009830 Epidihydrophaseic acid C15H22O5 XIVFQYWMMJWUCD-UMCKCUICSA-N C\C(\C=C\C1(O)C2(C)COC1(C)CC(O)C2)=C/C(O)=O InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6+ (2E,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoic acid 282.33 14160513 BXGC0009831 N-(1-Deoxy-1-fructosyl)alanine C9H17NO7 BDMCSTCUMFCYDF-MBGOVIFWSA-N C[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=O InChI=1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(2-11)17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/t4-,5+,6+,7-,9?/m0/s1 (2S)-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)propanoic acid 251.23 101039147 BXGC0009832 D-1-[(3-Carboxypropyl)amino]-1-deoxyfructose C10H19NO7 HUEOABWGBTXQNF-SFKDOBOXSA-N OC[C@H]1O[C@](O)(CNCCCC(O)=O)[C@@H](O)[C@@H]1O InChI=1S/C10H19NO7/c12-4-6-8(15)9(16)10(17,18-6)5-11-3-1-2-7(13)14/h6,8-9,11-12,15-17H,1-5H2,(H,13,14)/t6-,8-,9+,10-/m1/s1 4-({[(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl}amino)butanoic acid 265.26 131752417 BXGC0009833 (2R)-1-O-beta-D-Galactopyranosylglycerol C9H18O8 NHJUPBDCSOGIKX-UHFFFAOYSA-N OCC(O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2 2-(2,3-dihydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 254.23 4302177 BXGC0009834 L-N-(1H-Indol-3-ylacetyl)glutamic acid C15H16N2O5 YRKLGWOHYXIKSF-UHFFFAOYSA-N OC(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) 2-[2-(1H-indol-3-yl)acetamido]pentanedioic acid 304.3 25200809 BXGC0009835 L-N-(1H-Indol-3-ylacetyl)aspartic acid C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 2-[2-(1H-indol-3-yl)acetamido]butanedioic acid 290.27 4656408 BXGC0009836 N,N'-Bis(g-glutamyl)-3,3'-(1,2-propylenedithio)dialanine C19H32N4O10S2 RYMQVKWYNXBGIX-UHFFFAOYSA-N CC(CSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)SCC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C19H32N4O10S2/c1-9(35-8-13(19(32)33)23-15(25)5-3-11(21)17(28)29)6-34-7-12(18(30)31)22-14(24)4-2-10(20)16(26)27/h9-13H,2-8,20-21H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33) 2-amino-4-({2-[(1-{[2-(4-amino-4-carboxybutanamido)-2-carboxyethyl]sulfanyl}propan-2-yl)sulfanyl]-1-carboxyethyl}carbamoyl)butanoic acid 540.61 131752418 BXGC0009837 L-3-Amino-2-(oxalylamino)propanoic acid C5H8N2O5 FNXJKVNOUQAQMB-UHFFFAOYSA-N NCC(NC(=O)C(O)=O)C(O)=O InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12) 3-amino-2-(carboxyformamido)propanoic acid 176.13 107978 BXGC0009838 S-(Allylthio)-L-cysteine C6H11NO2S2 WYQZZUUUOXNSCS-UHFFFAOYSA-N NC(CSSCC=C)C(O)=O InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) 2-amino-3-(prop-2-en-1-yldisulfanyl)propanoic acid 193.29 9837024 BXGC0009839 S-Methyl-L-methionine C6H14NO2S YDBYJHTYSHBBAU-UHFFFAOYSA-O C[S+](C)CCC(N)C(O)=O InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1 (3-amino-3-carboxypropyl)dimethylsulfanium 164.25 458 CHEMBL2111021 BXGC0009840 S-Methyl-L-methionine chloride C6H14ClNO2S MYGVPKMVGSXPCQ-UHFFFAOYSA-N [Cl-].C[S+](C)CCC(N)C(O)=O InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H (3-amino-3-carboxypropyl)dimethylsulfanium chloride 199.7 14220 CHEMBL2107104 BXGC0009841 Lyciumin B C44H52N10O11 BWRVBFMWWHWLBW-UHFFFAOYSA-N CC(C)C1NC(=O)C(NC(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)C2CCCN2C(=O)C2CCC(=O)N2)N2C=C(CC(NC(=O)C(CO)NC(=O)CNC1=O)C(O)=O)C1=C2C=CC=C1 InChI=1S/C44H52N10O11/c1-22(2)36-41(61)46-19-35(57)48-31(21-55)39(59)50-30(44(64)65)17-24-20-54(32-11-6-4-9-26(24)32)37(42(62)51-36)52-38(58)29(16-23-18-45-27-10-5-3-8-25(23)27)49-40(60)33-12-7-15-53(33)43(63)28-13-14-34(56)47-28/h3-6,8-11,18,20,22,28-31, 11-(hydroxymethyl)-2-[3-(1H-indol-3-yl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.01?,22]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid 896.94 14430292 BXGC0009842 Citrusin I C34H53N7O9 LZVXYGLCVNPQDY-UHFFFAOYSA-N CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(C)NC1=O)C(C)O)C(C)O InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,3 15-benzyl-9-(butan-2-yl)-3,18-bis(1-hydroxyethyl)-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone 703.84 BXGC0009843 Citrusin II C37H44N8O7 QRRCCRJORDBZGC-UHFFFAOYSA-N CC1NC(=O)C2CCCN2C(=O)CNC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C1=O InChI=1S/C37H44N8O7/c1-22-37(52)45-16-8-14-30(45)36(51)43-27(17-23-9-3-2-4-10-23)34(49)42-28(18-24-19-38-26-12-6-5-11-25(24)26)33(48)40-20-31(46)39-21-32(47)44-15-7-13-29(44)35(50)41-22/h2-6,9-12,19,22,27-30,38H,7-8,13-18,20-21H2,1H3,(H,39,46)(H,40,48)(H, 21-benzyl-18-[(1H-indol-3-yl)methyl]-3-methyl-1,4,10,13,16,19,22-heptaazatricyclo[22.3.0.0?,1?]heptacosane-2,5,11,14,17,20,23-heptone 712.81 BXGC0009844 Citrusin III C36H53N7O9 JXSBDUVWEXYABO-UHFFFAOYSA-N CC(C)CC1NC(=O)C2CCCN2C(=O)C(CO)NC(=O)CNC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)41-26(16-21(3)4)35(51)42-13-5-7-28(42)34(50)40-25(17-22-9-11-23(45)12-10-22)31(47)37-18-30(46)38-27(19-44)36(52)43-14-6-8-29(43)33(49)39-24/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40 15-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-3,6-bis(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0?,13]heptacosane-2,5,8,14,17,20,23-heptone 727.86 BXGC0009845 Citrusin IV C41H55N9O14 BZZYMYLXSCBOFH-UHFFFAOYSA-N CC(C)C1NC(=O)C(CCC(O)=O)NC(=O)CNC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CCC(O)=O)NC(=O)C2CCCN2C1=O InChI=1S/C41H55N9O14/c1-20(2)34-41(64)50-16-6-9-29(50)40(63)47-26(11-14-32(54)55)37(60)44-21(3)35(58)46-27(12-15-33(56)57)38(61)48-28(17-22-18-42-24-8-5-4-7-23(22)24)36(59)43-19-30(51)45-25(39(62)49-34)10-13-31(52)53/h4-5,7-8,18,20-21,25-29,34,42H,6,9-17, 3-[3,9-bis(2-carboxyethyl)-12-[(1H-indol-3-yl)methyl]-6-methyl-1,4,7,10,13,16,19,22-octaoxo-21-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-18-yl]propanoic acid 897.94 BXGC0009846 gamma-L-Glutamyl-gamma-L-glutamyl-L-methionine C15H25N3O8S OGZNUDJBIAOLAA-UHFFFAOYSA-N CSCCC(NC(=O)CCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O InChI=1S/C15H25N3O8S/c1-27-7-6-10(15(25)26)18-12(20)5-3-9(14(23)24)17-11(19)4-2-8(16)13(21)22/h8-10H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)(H,25,26) 2-amino-4-[(1-carboxy-3-{[1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}propyl)carbamoyl]butanoic acid 407.44 131752419 BXGC0009847 Cyclolinopeptide A C57H85N9O9 DTEHCBOGAUCOJT-NWGSHBOFSA-N CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12 (9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-9,12,21-tris(2-methylpropyl)-18-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.03,?]tritriacontane-2,8,11,14,17,20,23,26,29-nonone 1040.34 131752420 BXGC0009848 (2S,2'S)-Pyrosaccharopine C11H18N2O5 KZGLERZNBKMMPP-UHFFFAOYSA-N NC(CCCCN1C(CCC1=O)C(O)=O)C(O)=O InChI=1S/C11H18N2O5/c12-7(10(15)16)3-1-2-6-13-8(11(17)18)4-5-9(13)14/h7-8H,1-6,12H2,(H,15,16)(H,17,18) 1-(5-amino-5-carboxypentyl)-5-oxopyrrolidine-2-carboxylic acid 258.27 131752421 BXGC0009849 Alfafuran C14H10O5 FDARKUSEVNCTHK-UHFFFAOYSA-N OC1=CC(=CC(O)=C1)C1=CC2=C(O1)C=C(O)C(O)=C2 InChI=1S/C14H10O5/c15-9-1-7(2-10(16)5-9)13-4-8-3-11(17)12(18)6-14(8)19-13/h1-6,15-18H 2-(3,5-dihydroxyphenyl)-1-benzofuran-5,6-diol 258.23 90703276 50083072 CHEMBL3422850 BXGC0009850 1,1-Dihexyloxyethane C14H30O2 VSFOOCQEJQKBSO-UHFFFAOYSA-N CCCCCCOC(C)OCCCCCC InChI=1S/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3 1-[1-(hexyloxy)ethoxy]hexane 230.39 21503 BXGC0009851 1-Methoxy-1-pentyloxyethane C8H18O2 DSXZWFNXPOIWEO-UHFFFAOYSA-N CCCCCOC(C)OC InChI=1S/C8H18O2/c1-4-5-6-7-10-8(2)9-3/h8H,4-7H2,1-3H3 1-methoxy-1-(pentyloxy)ethane 146.23 12613663 BXGC0009852 Musabalbisiane A C23H28O12 OCCSGWHBAQZQOW-ZUKDTQBBSA-N OC[C@@H]1C[C@@H](O)[C@]2(C=O)[C@@](CC(O)=O)([C@H](O)CC[C@]2(C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1)C(O)=O InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1 (1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-4a,8a-diformyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2-(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-carboxylic acid 496.46 131752422 BXGC0009853 Musabalbisiane B C23H30O12 DGMXGJQMPUKDQN-VLGBJMDQSA-N OC[C@@H]1C[C@@H](O)[C@@]2(C(O)=O)[C@](CO)(CC[C@@H](O)[C@@]2(CC(O)=O)C=O)[C@@]11C[C@H](O[C@H]1O)C1=COC=C1 InChI=1S/C23H30O12/c24-8-13-5-16(28)23(18(31)32)20(10-25,7-17(29)30)15(27)1-3-21(23,11-26)22(13)6-14(35-19(22)33)12-2-4-34-9-12/h2,4,9-10,13-16,19,24,26-28,33H,1,3,5-8,11H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20+,21-,22-,23-/m0/s1 (1R,2R,2'R,4R,4aR,5S,5'S,6R,8aS)-5-(carboxymethyl)-5-formyl-5'-(furan-3-yl)-2',4,6-trihydroxy-2,8a-bis(hydroxymethyl)-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-4a-carboxylic acid 498.48 131752423 BXGC0009854 Musabalbisiane C C28H40O12 CPJNTZBFGMGXON-DFBMNNFESA-N C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO)[C@@]3(C[C@H](O[C@H]3O)C3=COC=C3)[C@H](CO)C[C@@H](O)[C@]2(CO)[C@@]1(CO)CC(O)=O InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1 2-[(1R,2R,2'R,4R,4aS,5R,5'S,6R,8aR)-5'-(furan-3-yl)-2',4-dihydroxy-2,4a,5,8a-tetrakis(hydroxymethyl)-6-{[(2E)-2-methylbut-2-enoyl]oxy}-octahydro-2H-spiro[naphthalene-1,3'-oxolane]-5-yl]acetic acid 568.61 131752424 BXGC0009855 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid C30H44O5 HXCBGVHGWXQGBN-ZJFPBXOQSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]34C)C2C1(C)O)C(O)=O InChI=1S/C30H44O5/c1-17-8-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)16-19(31)23-26(4)11-10-21(32)25(2,3)20(26)9-12-28(23,27)6/h16-17,20,22-23,35H,8-15H2,1-7H3,(H,33,34)/t17-,20?,22?,23?,26+,27-,28-,29-,30+/m1/s1 (2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 484.67 BXGC0009856 Sageone C19H24O3 NPQAMUFQEFLLCY-UHFFFAOYSA-N CC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1 InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3 5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one 300.39 6481824 CHEMBL2376098 BXGC0009857 Muricatacin C17H32O3 VFLQJBVJJLGBKM-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(=O)O1 InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(19)20-16/h15-16,18H,2-14H2,1H3 5-(1-hydroxytridecyl)oxolan-2-one 284.43 10016749 BXGC0009858 Armillaricin C24H29ClO5 HTYGPZSURXEEQG-UHFFFAOYSA-N COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4CC(C=O)=C23)C(O)=C1 InChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3 3-formyl-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate 432.94 131752426 BXGC0009859 ent-15b,16b-Epoxy-3-kauranone C20H30O2 SVKMTDSTFGJBCS-UHFFFAOYSA-N CC12OC1C13CC2CCC1C1(C)CCC(=O)C(C)(C)C1CC3 InChI=1S/C20H30O2/c1-17(2)13-7-10-20-11-12(19(4)16(20)22-19)5-6-14(20)18(13,3)9-8-15(17)21/h12-14,16H,5-11H2,1-4H3 5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,1?.0?,?.01?,1?]heptadecan-6-one 302.45 131752427 BXGC0009860 ent-15b,16b-Epoxy-2a,3b-kauranediol C20H32O3 HFKTUZJPXRDTKA-UHFFFAOYSA-N CC12OC1C13CC2CCC1C1(C)CC(O)C(O)C(C)(C)C1CC3 InChI=1S/C20H32O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11-16,21-22H,5-10H2,1-4H3 5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,1?.0?,?.01?,1?]heptadecane-6,7-diol 320.47 131752428 BXGC0009861 (ent-2alpha,3beta,15beta)-16-Kaurene-2,3,15-triol C20H32O3 RSUQJXHMFVYBBS-UHFFFAOYSA-N CC1(C)C(O)C(O)CC2(C)C3CCC4CC3(CCC12)C(O)C4=C InChI=1S/C20H32O3/c1-11-12-5-6-15-19(4)10-13(21)17(23)18(2,3)14(19)7-8-20(15,9-12)16(11)22/h12-17,21-23H,1,5-10H2,2-4H3 5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-6,7,15-triol 320.47 131752429 BXGC0009862 Isoachifolidiene C20H24O5 ITEVGBFEXWVGSM-UXBLZVDNSA-N C\C=C(/C)C(=O)OC1CC2C(OC(=O)C2=C)C2C(C)=CC=C2C1(C)O InChI=1S/C20H24O5/c1-6-10(2)18(21)24-15-9-13-12(4)19(22)25-17(13)16-11(3)7-8-14(16)20(15,5)23/h6-8,13,15-17,23H,4,9H2,1-3,5H3/b10-6+ 6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,6H,9aH,9bH-azuleno[4,5-b]furan-5-yl (2E)-2-methylbut-2-enoate 344.4 131752430 BXGC0009863 Kiwiionoside C19H34O9 SGUOENJPMRQEMJ-AATRIKPKSA-N CC(O)\C=C\C1(O)C(C)(C)CC(CC1(C)O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+ 2-({3,4-dihydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohexyl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 406.47 131752431 BXGC0009864 6-Methyl-2-methylene-6-octene-1,3,8-triol C10H18O3 KSMRZTSAPKWVGY-YVMONPNESA-N C\C(CCC(O)C(=C)CO)=C\CO InChI=1S/C10H18O3/c1-8(5-6-11)3-4-10(13)9(2)7-12/h5,10-13H,2-4,6-7H2,1H3/b8-5- (6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol 186.25 131752432 BXGC0009865 Oryzalic acid B C20H30O5 DKUYNSVJKKPQRW-UHFFFAOYSA-N CC(C)(C1CCC23CC(CCC2C1(C)CC(O)=O)C(=C)C3O)C(O)=O InChI=1S/C20H30O5/c1-11-12-5-6-14-19(4,10-15(21)22)13(18(2,3)17(24)25)7-8-20(14,9-12)16(11)23/h12-14,16,23H,1,5-10H2,2-4H3,(H,21,22)(H,24,25) 2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidenetricyclo[7.2.1.01,?]dodecan-4-yl]-2-methylpropanoic acid 350.45 131752433 BXGC0009866 Crispane C20H32O3 NXPBEWQMSGGADR-XUDYDAPFSA-N C\C=C(\C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@]2([H])[C@@]1(O)C(C)C InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m0/s1 (1S,2S,4aS,8aS)-1-hydroxy-4,4a-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl (2Z)-2-methylbut-2-enoate 320.47 131752434 BXGC0009867 3beta-Cucurbita-5,24-dien-3-ol C30H50O WSPRAEIJBDUDRX-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC12C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3 1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-ol 426.72 634657 BXGC0009868 xi-2,2,6-Trimethyl-1,4-cyclohexanedione C9H14O2 HVHHZSFNAYSPSA-UHFFFAOYSA-N CC1CC(=O)CC(C)(C)C1=O InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3 2,2,6-trimethylcyclohexane-1,4-dione 154.21 30181 BXGC0009869 xi-2-Hydroxy-1,3,5-bisabolatrien-9-one C15H22O2 VLJVBISZYRTNJO-UHFFFAOYSA-N CC(C)CC(=O)CC(C)C1=CC(O)=C(C)C=C1 InChI=1S/C15H22O2/c1-10(2)7-14(16)8-12(4)13-6-5-11(3)15(17)9-13/h5-6,9-10,12,17H,7-8H2,1-4H3 2-(3-hydroxy-4-methylphenyl)-6-methylheptan-4-one 234.33 131752435 BXGC0009870 Peltatol C C42H58O4 IIXXCYMHCAOUOF-RWHGWQAQSA-N CC(C)=CCC\C(C)=C\CCC(C)(C=C)C1=CC(O)=C(OC2=CC(=CC(O)=C2O)C(C)(CC\C=C(\C)CCC=C(C)C)C=C)C=C1 InChI=1S/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-38(36(43)27-34)46-39-29-35(28-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21+,33-22- 3-{2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol 626.91 5353875 BXGC0009871 Peltatol B C42H58O4 SRYUFQNDYPIUQF-PVZQIEDDSA-N CC(C)=CCC\C(C)=C/CCC(C)(C=C)C1=CC(OC2=CC(=CC(O)=C2O)C(C)(CC\C=C(\C)CCC=C(C)C)C=C)=C(O)C=C1 InChI=1S/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-36(43)38(28-34)46-39-29-35(27-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21-,33-22- 3-{2-hydroxy-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol 626.91 131752436 BXGC0009872 Peltatol A C42H58O4 FBBLBOYXADGJGC-MXEGIGMXSA-N CC(C)=CCC\C(C)=C/CCC(C)(C=C)C1=CC(=C(O)C(O)=C1)C1=C(O)C(O)=CC(=C1)C(C)(CC\C=C(/C)CCC=C(C)C)C=C InChI=1S/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/b31-21-,32-22+ 3-{2,3-dihydroxy-5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol 626.91 5353873 BXGC0009873 Trilobinol C20H28O2 UIJOYOSDYSTACV-UHFFFAOYSA-N CC(C)C1=C(O)C=C2C(=C1)C(O)=CC1C(C)(C)CCCC21C InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-12,18,21-22H,6-8H2,1-5H3 4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a-hexahydrophenanthrene-3,10-diol 300.44 131752437 BXGC0009874 Carissic acid C30H48O3 WCGUUGGRBIKTOS-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1C)C(O)=O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33) 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 456.7 220774 CHEMBL1979720 BXGC0009875 Perilloside A C16H26O6 YUTAFQVKXLDYFG-UHFFFAOYSA-N CC(=C)C1CCC(COC2OC(CO)C(O)C(O)C2O)=CC1 InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3 2-(hydroxymethyl)-6-{[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methoxy}oxane-3,4,5-triol 314.37 73745655 BXGC0009876 Ganoderiol F C30H46O3 JVGJXXNUVVQEIG-UHFFFAOYSA-N CC(CCC=C(CO)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C InChI=1S/C30H46O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25,31-32H,7-8,11-12,14-19H2,1-6H3 14-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),9-dien-5-one 454.68 15602265 BXGC0009877 Citrusin C C16H22O7 VADSVXSGIFBZLI-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CC=C)=C1 InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3 2-(hydroxymethyl)-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxane-3,4,5-triol 326.34 9945189 BXGC0009878 8,13-Abietadien-18-al C20H30O MDWQSNIQXHNTCK-UHFFFAOYSA-N CC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C=O)C1CC2 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,9,10,10a-decahydrophenanthrene-1-carbaldehyde 286.45 14241162 BXGC0009879 (7'R,8'R)-4,7'-Epoxy-3'-methoxy-4',5,9,9'-lignanetetrol 9'-glucoside C25H32O11 IZPTZYWDXAUURH-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=C(C=C(CCCO)C=C2O)C1COC1OC(CO)C(O)C(O)C1O InChI=1S/C25H32O11/c1-33-18-9-13(4-5-16(18)28)23-15(11-34-25-22(32)21(31)20(30)19(10-27)35-25)14-7-12(3-2-6-26)8-17(29)24(14)36-23/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3 2-{[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 508.52 131752438 BXGC0009880 (7'R,8'R)-4,7'-Epoxy-3',5-dimethoxy-4',9,9'-lignanetriol 9'-glucoside C26H34O11 VTKHRLZMWODHJA-UHFFFAOYSA-N COC1=CC(CCCO)=CC2=C1OC(C2COC1OC(CO)C(O)C(O)C1O)C1=CC(OC)=C(O)C=C1 InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3 2-{[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 522.54 14558383 BXGC0009881 (S)-Isosclerone C10H10O3 ZXYYTDCENDYKBR-UHFFFAOYSA-N OC1CCC(=O)C2=C1C=CC=C2O InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2 4,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-one 178.18 10442251 CHEMBL448359 BXGC0009882 Erythrinasinate A C38H66O4 XEOWPOLWKNHXGL-NHQGMKOOSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC(O)=C(OC)C=C1 InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-37(41-2)36(39)34-35/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+ octacosyl (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 586.93 101426086 BXGC0009883 Kelampayoside A C20H30O13 CKGKQISENBKOCA-UHFFFAOYSA-N COC1=CC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)=CC(OC)=C1OC InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3 (2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol 478.44 13922633 BXGC0009884 Alloathyriol C14H10O6 CLZONBOPXUGYNY-UHFFFAOYSA-N COC1=C(O)C=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1 InChI=1S/C14H10O6/c1-19-11-4-7-10(5-8(11)16)20-12-3-6(15)2-9(17)13(12)14(7)18/h2-5,15-17H,1H3 1,3,6-trihydroxy-7-methoxy-9H-xanthen-9-one 274.23 44575387 CHEMBL482243 BXGC0009885 Pavetannin A2 C30H24O12 NSEWTSAADLNHNH-VCFSXNJSSA-N O[C@H]1CC2=C(O)C=C3O[C@]4(OC5=CC(O)=CC(O)=C5[C@H]([C@@H]4O)C3=C2O[C@@H]1C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27+,29-,30+/m0/s1 (1S,5R,6S,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol 576.5 10415767 BXGC0009886 (10S,11R)-Pterosin C 4-glucoside C20H28O8 VKDMMOFAMUXTQZ-UHFFFAOYSA-N CC1C(O)C2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2 InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3 3-hydroxy-2,5,7-trimethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one 396.43 12314745 BXGC0009887 Scorzonoside C27H34O12 MQDDAWSOEYTMBZ-SNAWJCMRSA-N COC1=CC(\C=C\CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 InChI=1S/C27H34O12/c1-34-17-8-13(5-4-6-28)7-15-16(11-29)24(38-25(15)17)14-9-18(35-2)26(19(10-14)36-3)39-27-23(33)22(32)21(31)20(12-30)37-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+ 2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy}oxane-3,4,5-triol 550.55 131752439 BXGC0009888 Licoricesaponin E2 C42H60O16 ACCYCJOHUMRMMV-UHFFFAOYSA-N CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C1C2 InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,( 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-({2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,1?.0?,1?.0?,1?.0?,1?]tetracos-17-en-11-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid 820.92 14187209 BXGC0009889 Soyasaponin bg C54H84O21 ONAAMCDHQSWPDU-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24( 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10 1069.23 74376401 BXGC0009890 5,6-Dihydro-11-methoxyyangonin C16H18O5 FISBBPCLKKQWQA-XQRVVYSFSA-N COC1=CC(=O)OC(C1)\C=C/C1=CC(OC)=C(OC)C=C1 InChI=1S/C16H18O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-8,10,12H,9H2,1-3H3/b6-4- 6-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one 290.31 131752440 BXGC0009891 (S)-Annocherine A C17H15NO4 XWZBLZPLPZOXQV-UHFFFAOYSA-N COC1=C(O)C=C2C(C=CN=C2C(O)C2=CC=C(O)C=C2)=C1 InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3 1-[hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol 297.31 22297560 BXGC0009892 xi-Anomuricine C19H23NO4 SQMUQBYKHDACDD-UHFFFAOYSA-N COC1=CC=C(CC2NCCC3=C(O)C(OC)=C(OC)C=C23)C=C1 InChI=1S/C19H23NO4/c1-22-13-6-4-12(5-7-13)10-16-15-11-17(23-2)19(24-3)18(21)14(15)8-9-20-16/h4-7,11,16,20-21H,8-10H2,1-3H3 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-5-ol 329.39 157209 BXGC0009893 (R)-Juziphine C18H21NO3 QRKWLDOOAQAGAE-UHFFFAOYSA-N COC1=C(O)C2=C(CCN(C)C2CC2=CC=C(O)C=C2)C=C1 InChI=1S/C18H21NO3/c1-19-10-9-13-5-8-16(22-2)18(21)17(13)15(19)11-12-3-6-14(20)7-4-12/h3-8,15,20-21H,9-11H2,1-2H3 1-[(4-hydroxyphenyl)methyl]-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-8-ol 299.36 14526072 BXGC0009894 1-Glucosyl gallate C13H16O10 GDVRUDXLQBVIKP-UHFFFAOYSA-N OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoate 332.26 4628122 BXGC0009895 5-O-p-Coumaroylnigrumin C20H23NO9 CUXBICPZQSXIEU-RJFXKCBKSA-N OCC1OC(OC\C=C(/COC(=O)\C=C\C2=CC=C(O)C=C2)C#N)C(O)C(O)C1O InChI=1S/C20H23NO9/c21-9-13(11-29-16(24)6-3-12-1-4-14(23)5-2-12)7-8-28-20-19(27)18(26)17(25)15(10-22)30-20/h1-7,15,17-20,22-23,25-27H,8,10-11H2/b6-3+,13-7- (2Z)-2-cyano-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 421.4 131752441 BXGC0009896 alpha-Ionol C13H22O PWDOJWCZWKWKSE-BQYQJAHWSA-N CC(O)\C=C\C1C(C)=CCCC1(C)C InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+ (3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol 194.31 5363817 BXGC0009897 alpha-Ionol O-[arabinosyl-(1->6)-glucoside] C24H40O10 MITNBWXSDQNKSU-BQYQJAHWSA-N CC(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CCCC1(C)C InChI=1S/C24H40O10/c1-12-6-5-9-24(3,4)14(12)8-7-13(2)32-23-21(30)19(28)18(27)16(34-23)11-31-22-20(29)17(26)15(10-25)33-22/h6-8,13-23,25-30H,5,9-11H2,1-4H3/b8-7+ 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(3E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol 488.57 131752442 BXGC0009898 5-O-Feruloylnigrumin C21H25NO10 ZZGPJESHTGYKSG-WIMOKQHYSA-N COC1=C(O)C=CC(\C=C\C(=O)OC\C(=C/COC2OC(CO)C(O)C(O)C2O)C#N)=C1 InChI=1S/C21H25NO10/c1-29-15-8-12(2-4-14(15)24)3-5-17(25)31-11-13(9-22)6-7-30-21-20(28)19(27)18(26)16(10-23)32-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-3+,13-6- (2Z)-2-cyano-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethylidene)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 451.42 131752443 BXGC0009899 (3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one C13H22O4 QASOACWKTAXFSE-AATRIKPKSA-N CC(=O)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O InChI=1S/C13H22O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,10,15-17H,7-8H2,1-4H3/b6-5+ (3E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one 242.31 51136538 BXGC0009900 Melilotigenin C30H46O5 MVTZJCYINFKILV-UHFFFAOYSA-N CC1(CO)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CC(=O)C3(C)CCC12C)C(O)=O InChI=1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35) 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 486.68 14059499 BXGC0009901 Ethyl 3-hydroxyoctanoate O-[glucosyl-(1->6)-glucoside] C22H40O13 QAIPLYVRKVVKMO-UHFFFAOYSA-N CCCCCC(CC(=O)OCC)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3 ethyl 3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}octanoate 512.55 73981596 BXGC0009902 Licoricesaponin B2 C42H64O15 BCNKILSUUHWRTG-UHFFFAOYSA-N CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid 808.95 13457498 BXGC0009903 Genistein 5-glucoside C21H20O10 TXLQONQJSWSJJX-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-14-6-11(24)5-13-16(14)17(25)12(8-29-13)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2 7-hydroxy-3-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 432.38 14583642 BXGC0009904 Genistein 7-O-(2-p-coumaroylglucoside) C30H26O12 NRJJZSQAAJJXTJ-XCVCLJGOSA-N OCC1OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C30H26O12/c31-13-23-27(37)28(38)29(42-24(35)10-3-15-1-6-17(32)7-2-15)30(41-23)40-19-11-21(34)25-22(12-19)39-14-20(26(25)36)16-4-8-18(33)9-5-16/h1-12,14,23,27-34,37-38H,13H2/b10-3+ 4,5-dihydroxy-2-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 578.52 131752444 BXGC0009905 Armillasin C22H28O5 AFPPVJHFFGBKOB-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=CC12O InChI=1S/C22H28O5/c1-12-7-14(23)8-16(24)18(12)19(25)27-17-11-21(4)15-10-20(2,3)9-13(15)5-6-22(17,21)26/h5-8,13,15,17,23-24,26H,9-11H2,1-4H3 2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 372.45 131752445 BXGC0009906 Armillatin C38H58O6 SFZLJVNEGHGCDQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(O)C=C(O)C=C1C InChI=1S/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3 2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 610.86 131752446 BXGC0009907 9-Hydroxygeraniol C10H18O2 PREUOUJFXMCMSJ-KWNZIKDBSA-N C\C(CO)=C\CC\C(C)=C\CO InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5- (2Z,6E)-2,6-dimethylocta-2,6-diene-1,8-diol 170.25 13619433 BXGC0009908 Glyuranolide C31H44O6 MKDSBDQLSLPNOQ-OZFAJWBBSA-N [H][C@@]12C[C@@]3(C)C[C@H](OC3=O)[C@]1(C)CC[C@]1(C(=O)OC)C2=CC(=O)C2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20?,21-,22-,23?,27-,28+,29-,30+,31+/m0/s1 methyl (1S,2R,5R,6R,11S,14S,19S,21S)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,1?.0?,1?.0?,1?.0?,1?]tetracos-17-ene-5-carboxylate 512.68 131752447 BXGC0009909 Gibberellin A74 C20H28O6 RKDWVYHBXWADKI-UHFFFAOYSA-N CC12CCC(O)C(C)(C1C(C(O)=O)C13CC(C(O)CC21)C(=C)C3)C(O)=O InChI=1S/C20H28O6/c1-9-7-20-8-10(9)11(21)6-12(20)18(2)5-4-13(22)19(3,17(25)26)15(18)14(20)16(23)24/h10-15,21-22H,1,4-8H2,2-3H3,(H,23,24)(H,25,26) 5,11-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 364.43 131752448 BXGC0009910 (2E,4E,7R)-2,7-Dimethyl-2,4-octadiene-1,8-diol 8-O-b-D-glucopyranoside C16H28O7 BMZXRCYRAQEICG-QQTPKPIZSA-N CC(COC1OC(CO)C(O)C(O)C1O)C\C=C/C=C(/C)CO InChI=1S/C16H28O7/c1-10(7-17)5-3-4-6-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h3-5,11-21H,6-9H2,1-2H3/b4-3-,10-5- 2-{[(4Z,6Z)-8-hydroxy-2,7-dimethylocta-4,6-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 332.39 131752449 BXGC0009911 Osmanthuside A C23H26O9 TXIKDCCKEBXQGU-BJMVGYQFSA-N OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C23H26O9/c24-13-18-22(32-19(27)10-5-14-1-6-16(25)7-2-14)20(28)21(29)23(31-18)30-12-11-15-3-8-17(26)9-4-15/h1-10,18,20-26,28-29H,11-13H2/b10-5+ 4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 446.45 131752450 BXGC0009912 Osmanthuside B C29H36O13 PRTREKIVGSNQRM-IZZDOVSWSA-N CC1OC(OC2C(O)C(OCCC3=CC=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+ 5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 592.59 131752451 BXGC0009913 N-Hydroxy-L-tyrosine C9H11NO4 CNIUEVQJABPUIJ-UHFFFAOYSA-N ONC(CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13) 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoic acid 197.19 4478048 BXGC0009914 Avenic acid B C8H15NO6 YVTYLIZWVFUUMH-UHFFFAOYSA-N OCCC(NCCC(O)C(O)=O)C(O)=O InChI=1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15) 4-[(1-carboxy-3-hydroxypropyl)amino]-2-hydroxybutanoic acid 221.21 73232334 BXGC0009915 Distichonic acid A C10H18N2O8 SEATYFZPTMHEIW-UHFFFAOYSA-N OC(CNCC(O)=O)C(NCCC(O)C(O)=O)C(O)=O InChI=1S/C10H18N2O8/c13-5(9(17)18)1-2-12-8(10(19)20)6(14)3-11-4-7(15)16/h5-6,8,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20) 2-[(3-carboxy-3-hydroxypropyl)amino]-4-[(carboxymethyl)amino]-3-hydroxybutanoic acid 294.26 85405750 BXGC0009916 Distichonic acid B C10H18N2O8 MQDGZZFOZKWSKP-UHFFFAOYSA-N OC(CC(NCCC(O)C(O)=O)C(O)=O)NCC(O)=O InChI=1S/C10H18N2O8/c13-6(10(19)20)1-2-11-5(9(17)18)3-7(14)12-4-8(15)16/h5-7,11-14H,1-4H2,(H,15,16)(H,17,18)(H,19,20) 4-({1-carboxy-3-[(carboxymethyl)amino]-3-hydroxypropyl}amino)-2-hydroxybutanoic acid 294.26 131752452 BXGC0009917 (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne C13H12 ASVIELUINMCNMW-SZFGQAOXSA-N C\C=C/C#CC#C\C=C/C=C/C=C InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4-,7-5+,11-9- (3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne 168.23 131752453 BXGC0009918 Licocoumarone C20H20O5 CNPMAFLUEHEXRE-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=CC2=C1C=C(O2)C1=C(O)C=C(O)C=C1 InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3 4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol 340.37 503731 50325939 CHEMBL611368 BXGC0009919 Gancaonin I C21H22O5 DKVBYQAVNNRVNN-UHFFFAOYSA-N COC1=CC2=C(C=C(O2)C2=C(O)C=C(O)C=C2)C(OC)=C1CC=C(C)C InChI=1S/C21H22O5/c1-12(2)5-7-15-18(24-3)11-20-16(21(15)25-4)10-19(26-20)14-8-6-13(22)9-17(14)23/h5-6,8-11,22-23H,7H2,1-4H3 4-[4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol 354.4 480777 CHEMBL3808735 BXGC0009920 Isolimocitrol 3-glucoside C24H26O14 AMJOONKCBORCKA-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 538.45 73981627 BXGC0009921 Glypallidifloric acid C30H46O3 TTYAJXXKGDEWSY-VXMMCASNSA-N CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C=CC2=C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,21-23,31H,10-18H2,1-7H3,(H,32,33)/t21?,22?,23-,26+,27-,28-,29+,30+/m0/s1 (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylic acid 454.68 131752454 BXGC0009922 Licoricesaponin C2 C42H62O15 WPDHECQXVOACTR-GCIJEDABSA-N CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]1(C)C2C=CC2=C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O InChI=1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50 (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carbox 806.93 131752455 BXGC0009923 Herierin III C8H10O4 FEEAMUNPZANTSE-UHFFFAOYSA-N CC1=C(CO)C(=O)C=C(CO)O1 InChI=1S/C8H10O4/c1-5-7(4-10)8(11)2-6(3-9)12-5/h2,9-10H,3-4H2,1H3 3,6-bis(hydroxymethyl)-2-methyl-4H-pyran-4-one 170.16 131340 BXGC0009924 Herierin IV C8H10O4 QWSHNEPQDNJHHB-UHFFFAOYSA-N CC(O)C1=COC(CO)=CC1=O InChI=1S/C8H10O4/c1-5(10)7-4-12-6(3-9)2-8(7)11/h2,4-5,9-10H,3H2,1H3 5-(1-hydroxyethyl)-2-(hydroxymethyl)-4H-pyran-4-one 170.16 131341 BXGC0009925 Kaempferol 3-sophoroside 7-(2-feruloylglucoside) C43H48O24 BERMBHHIFVPPBN-OQFOIZHKSA-N COC1=C(O)C=CC(\C=C/C(=O)OC2C(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4=O)=C3)OC(CO)C(O)C2O)=C1 InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)60-19-11-21(49)28-23(12-19)61-37(17-4-6-18(47)7-5-17)38(32(28)54)66-43-40(35(57)31(53)26(15-46)64-43)67-41-36(58)33(55)29(51)24(13-44)62-41/h2-12,24-26,29-31,33-3 2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 948.83 131752456 BXGC0009926 Kaempferol 3,4'-diglucoside 7-(2-feruloylglucoside) C43H48O24 SJOFKYITWVGVEV-OQFOIZHKSA-N COC1=C(O)C=CC(\C=C/C(=O)OC2C(OC3=CC(O)=C4C(OC(C5=CC=C(OC6OC(CO)C(O)C(O)C6O)C=C5)=C(OC5OC(CO)C(O)C(O)C5O)C4=O)=C3)OC(CO)C(O)C2O)=C1 InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)47)3-9-27(49)66-40-35(56)31(52)26(15-46)65-43(40)61-19-11-21(48)28-23(12-19)62-38(39(32(28)53)67-42-37(58)34(55)30(51)25(14-45)64-42)17-4-6-18(7-5-17)60-41-36(57)33(54)29(50)24(13-44)63-41/h2-12,24-26,29-31,33-3 4,5-dihydroxy-2-[(5-hydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 948.83 131752457 BXGC0009927 Kaempferol 3-(2-feruloylglucoside) 4',7-diglucoside C43H48O24 XDQCEAKLWIPMLQ-YCRREMRBSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC(CO)C(O)C2O)=C1 InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)47)3-9-27(49)66-40-35(56)31(52)26(15-46)65-43(40)67-39-32(53)28-21(48)11-19(61-42-37(58)34(55)30(51)25(14-45)64-42)12-23(28)62-38(39)17-4-6-18(7-5-17)60-41-36(57)33(54)29(50)24(13-44)63-41/h2-12,24-26,29-31,33-3 4,5-dihydroxy-2-[(5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 948.83 131752458 BXGC0009928 (3''-Apiosyl-6''-malonyl)astragalin C29H30O18 OQHJOYJQTQSHRY-UHFFFAOYSA-N OCC1(O)COC(OC2C(O)C(COC(=O)CC(O)=O)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C2O)C1O InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)46-24-20(37)16(8-42-18(36)7-17(34)35)45-27(22(24)39)47-25-21(38)19-14(33)5-13(32)6-15(19)44-23(25)11-1-3-12(31)4-2-11/h1-6,16,20,22,24,26-28,30-33,37,39-41H,7-10H2,(H,34,35) 3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 666.54 131752459 BXGC0009929 2''-E-p-Coumaroylastragalin C30H26O13 IKONEAPXVKTZFF-XCVCLJGOSA-N OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3+ 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 594.52 131752460 BXGC0009930 Astragalin 2''-xyloside 6''-rhamnoside C32H38O19 LLPRITPJQPQXIR-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3 3-[(4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 726.63 131752461 BXGC0009931 Kaempferol 3-(3R-glucosylrutinoside) C33H40O20 MFIXKYXSBNIMPX-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3 3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 756.66 BXGC0009932 Kaempferol 3-sophoroside 7-glucuronide C33H38O22 BMGVSLWMOUPXTF-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48) 6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 786.64 74978019 BXGC0009933 Kaempferol 3-(sinapoylglucoside) 7-sophoroside C44H50O25 JLYSGWXWSOZJMT-FPYGCLRLSA-N COC1=CC(\C=C\C(=O)OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)=CC(OC)=C1O InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-3 2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoat 978.85 131752462 BXGC0009934 Sexangularetin 3-sophoroside C28H32O17 MFWGLPLRRMATKY-UHFFFAOYSA-N COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C2=O InChI=1S/C28H32O17/c1-40-23-12(33)6-11(32)15-18(36)25(22(43-24(15)23)9-2-4-10(31)5-3-9)44-28-26(20(38)17(35)14(8-30)42-28)45-27-21(39)19(37)16(34)13(7-29)41-27/h2-6,13-14,16-17,19-21,26-35,37-39H,7-8H2,1H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one 640.54 14017569 BXGC0009935 8-Hydroxyhesperetin 8-glucuronide C22H20O13 CUIJPIJRAYLBAL-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(C(O)C(O)C1O)C(O)=O)=C(O)C=C2O InChI=1S/C22H20O13/c1-32-12-3-2-7(4-8(12)23)13-6-10(25)14-9(24)5-11(26)18(19(14)33-13)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6,15-17,20,22-24,26-29H,1H3,(H,30,31) 6-{[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 492.39 14887606 BXGC0009936 Cosmosiin galacturonide C27H28O16 ADUXEKGZLYFWEG-PUJVNBGESA-N O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21-,22-,23-,24+,26-,27-/m1/s1 (2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid 608.5 BXGC0009937 Formononetin 7-(2-p-hydroxybenzoylglucoside) C29H26O11 PDHVVKASGTXJHE-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC=C(O)C=C3)=C2)C1=O InChI=1S/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3 4,5-dihydroxy-6-(hydroxymethyl)-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl 4-hydroxybenzoate 550.51 131752463 BXGC0009938 5-Deoxykievitol C20H20O6 VPCRIHAWNUNORJ-BIIKFXOESA-N C\C(CO)=C/CC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H20O6/c1-11(9-21)2-4-14-17(23)7-6-15-19(25)16(10-26-20(14)15)13-5-3-12(22)8-18(13)24/h2-3,5-8,16,21-24H,4,9-10H2,1H3/b11-2+ 3-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one 356.37 44257381 BXGC0009939 5,7,8-Trihydroxyflavanone 7-glucoside C21H22O10 BDRAFLNAVDEXHK-UHFFFAOYSA-N OCC1OC(OC2=C(O)C3=C(C(=O)CC(O3)C3=CC=CC=C3)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H22O10/c22-8-14-16(25)18(27)19(28)21(31-14)30-13-7-11(24)15-10(23)6-12(29-20(15)17(13)26)9-4-2-1-3-5-9/h1-5,7,12,14,16,18-19,21-22,24-28H,6,8H2 5,8-dihydroxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 434.39 131752464 BXGC0009940 Medicarpin 3-O-(6'-malonylglucoside) C25H26O12 BQAJKXKYTQTBDK-UHFFFAOYSA-N COC1=CC2=C(C=C1)C1COC3=C(C=CC(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)=C3)C1O2 InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27) 3-oxo-3-{[3,4,5-trihydroxy-6-({14-methoxy-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaen-5-yl}oxy)oxan-2-yl]methoxy}propanoic acid 518.47 44257430 BXGC0009941 2'',6''-Diacetylorientin C25H24O13 IOPSQVHEVILLRN-UHFFFAOYSA-N CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1 InChI=1S/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3 [5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate 532.45 14681456 BXGC0009942 Batatasin I C17H16O4 KGYHMWVRKYFQQR-UHFFFAOYSA-N COC1=CC(OC)=C2C(C=CC3=CC(OC)=C(O)C=C23)=C1 InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3 2,5,7-trimethoxyphenanthren-3-ol 284.31 442694 246494 BXGC0009943 4'-Methylisoscutellarein 8-(2''-sulfoglucoside) C22H22O14S ICXGFKZMXFCHLZ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1OS(O)(=O)=O)=C(O)C=C2O InChI=1S/C22H22O14S/c1-32-10-4-2-9(3-5-10)14-7-12(25)16-11(24)6-13(26)19(20(16)33-14)35-22-21(36-37(29,30)31)18(28)17(27)15(8-23)34-22/h2-7,15,17-18,21-24,26-28H,8H2,1H3,(H,29,30,31) (2-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxidanesulfonic acid 542.47 74977917 BXGC0009944 7-Hydroxy-2',4',5'-trimethoxyisoflavan C18H20O5 RXXVCVOYIGXBFH-UHFFFAOYSA-N COC1=CC(OC)=C(OC)C=C1C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C18H20O5/c1-20-16-9-18(22-3)17(21-2)8-14(16)12-6-11-4-5-13(19)7-15(11)23-10-12/h4-5,7-9,12,19H,6,10H2,1-3H3 3-(2,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol 316.35 14394138 BXGC0009945 1,8-Heptadecadiene-4,6-diyne-3,10-diol C17H24O2 DSVMWGREWREVQQ-QINSGFPZSA-N CCCCCCCC(O)\C=C/C#CC#CC(O)C=C InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12- (8Z)-heptadeca-1,8-dien-4,6-diyne-3,10-diol 260.37 6438621 CHEMBL463807 BXGC0009946 1-Heptadecene-4,6-diyne-3,9-diol C17H26O2 WNSUMUNACHNURC-UHFFFAOYSA-N CCCCCCCCC(O)CC#CC#CC(O)C=C InChI=1S/C17H26O2/c1-3-5-6-7-8-10-14-17(19)15-12-9-11-13-16(18)4-2/h4,16-19H,2-3,5-8,10,14-15H2,1H3 heptadec-1-en-4,6-diyne-3,9-diol 262.39 5318011 BXGC0009947 (Z)-1-(1-Ethoxyethoxy)-3-hexene C10H20O2 PAEBAEDUARAOSG-VOTSOKGWSA-N CCOC(C)OCC\C=C\CC InChI=1S/C10H20O2/c1-4-6-7-8-9-12-10(3)11-5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+ 1-ethoxy-1-[(3E)-hex-3-en-1-yloxy]ethane 172.26 5463962 BXGC0009948 (E)-Arachidin II C19H20O3 WWFOQQIWOKJBSJ-PLNGDYQASA-N CC(C)=CCC1=C(O)C=C(\C=C/C2=CC=C(O)C=C2)C=C1O InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-9,11-12,20-22H,10H2,1-2H3/b5-4- 5-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol 296.36 92012758 BXGC0009949 Melleolide E C23H30O7 SWVWDNGFQHDELB-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(CC(C)(C)C3O)C=C(CO)C12O InChI=1S/C23H30O7/c1-11-5-14(25)7-15(26)17(11)20(28)30-16-9-22(4)18-12(8-21(2,3)19(18)27)6-13(10-24)23(16,22)29/h5-7,12,16,18-19,24-27,29H,8-10H2,1-4H3 2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 418.48 14166116 BXGC0009950 10-Hydroxymelleolide C23H28O7 VNRLQDGXGABKPC-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3C(CC(C)(C)C3O)C=C(C=O)C12O InChI=1S/C23H28O7/c1-11-5-14(25)7-15(26)17(11)20(28)30-16-9-22(4)18-12(8-21(2,3)19(18)27)6-13(10-24)23(16,22)29/h5-7,10,12,16,18-19,25-27,29H,8-9H2,1-4H3 3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 416.46 14707328 BXGC0009951 Melleolide B C24H32O7 NHDJKXOHRUHQHG-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(CC(C)(C)C4O)C=C(CO)C23O)C(C)=C1 InChI=1S/C24H32O7/c1-12-6-15(30-5)8-16(26)18(12)21(28)31-17-10-23(4)19-13(9-22(2,3)20(19)27)7-14(11-25)24(17,23)29/h6-8,13,17,19-20,25-27,29H,9-11H2,1-5H3 2a,7-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 432.51 14166111 BXGC0009952 Melleolide H C24H30O7 NQAHWJIWYRYXFP-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C4C(CC(C)(C)C4O)C=C(C=O)C23O)C(C)=C1 InChI=1S/C24H30O7/c1-12-6-15(30-5)8-16(26)18(12)21(28)31-17-10-23(4)19-13(9-22(2,3)20(19)27)7-14(11-25)24(17,23)29/h6-8,11,13,17,19-20,26-27,29H,9-10H2,1-5H3 3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 430.49 14166122 BXGC0009953 Torvanol A C20H20O10S XKGLTSPFQHSIDD-ZZXKWVIFSA-N COC1=CC2=C(OCC(C2OS(O)(=O)=O)C2=C(O)C(OC)=CC(\C=C\C(O)=O)=C2)C=C1 InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+ (2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acid 452.43 5321987 BXGC0009954 Melleolide G C24H32O7 GGQLLLSSCCXUBL-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(CO)CC4C=C(CO)C23O)C(C)=C1 InChI=1S/C24H32O7/c1-13-5-16(30-4)7-18(27)20(13)21(28)31-19-10-23(3)17-9-22(2,12-26)8-14(17)6-15(11-25)24(19,23)29/h5-7,14,17,19,25-27,29H,8-12H2,1-4H3 2a-hydroxy-3,6-bis(hydroxymethyl)-6,7b-dimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 432.51 14166120 BXGC0009955 2,12-Epoxy-7(14)-illudadiene-3,8-diol C15H20O3 WLMXEYUIRPFYIT-UHFFFAOYSA-N CC12COC3(C1)C(=C2)C(O)C(=C)C1(CC1)C3(C)O InChI=1S/C15H20O3/c1-9-11(16)10-6-12(2)7-15(10,18-8-12)13(3,17)14(9)4-5-14/h6,11,16-17H,1,4-5,7-8H2,2-3H3 2',8'-dimethyl-4'-methylidene-10'-oxaspiro[cyclopropane-1,3'-tricyclo[6.2.1.01,?]undecan]-6'-ene-2',5'-diol 248.32 131752466 BXGC0009956 7,9-Illudadiene-3,14-diol C15H22O2 YEDYYAKSTVQMBN-UHFFFAOYSA-N CC1(C)CC2C(=C1)C=C(CO)C1(CC1)C2(C)O InChI=1S/C15H22O2/c1-13(2)7-10-6-11(9-16)15(4-5-15)14(3,17)12(10)8-13/h6-7,12,16-17H,4-5,8-9H2,1-3H3 6'-(hydroxymethyl)-2',2',4'-trimethyl-2',3',3'a,4'-tetrahydrospiro[cyclopropane-1,5'-indene]-4'-ol 234.33 91752244 BXGC0009957 2,7(14)-Illudadiene-10,15-diol C15H22O2 ZVWRQSVBGORCLN-UHFFFAOYSA-N CC1(C)CC2=C(CO)C3(CC3)C(=C)CC2C1O InChI=1S/C15H22O2/c1-9-6-10-11(7-14(2,3)13(10)17)12(8-16)15(9)4-5-15/h10,13,16-17H,1,4-8H2,2-3H3 4'-(hydroxymethyl)-2',2'-dimethyl-6'-methylidene-1',2',3',6',7',7'a-hexahydrospiro[cyclopropane-1,5'-indene]-1'-ol 234.33 131752467 BXGC0009958 Uralenolide C30H44O4 RIARKSMMKCXBML-CTNZCSMESA-N C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(C=CC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)=C1C2 InChI=1S/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3/t20?,21?,22-,23+,25+,26+,27-,28+,29+,30+/m0/s1 (1R,2R,5S,6R,10S,11S,14S,21R)-11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,1?.0?,1?.0?,1?.0?,1?]tetracosa-16,18-dien-22-one 468.67 131752468 BXGC0009959 (1(10)E,4a,5E)-1(10),5-Germacradiene-12-acetoxy-4,11-diol C17H28O4 RTFVWCRRSNVOBR-AEUJFMECSA-N CC(=O)OCC(C)(O)[C@@H]1CCC(C)=CCC[C@@](C)(O)\C=C\1 InChI=1S/C17H28O4/c1-13-6-5-10-16(3,19)11-9-15(8-7-13)17(4,20)12-21-14(2)18/h6,9,11,15,19-20H,5,7-8,10,12H2,1-4H3/b11-9+,13-6-/t15-,16-,17?/m1/s1 2-hydroxy-2-[(1R,2E,4R)-4-hydroxy-4,8-dimethylcyclodeca-2,7-dien-1-yl]propyl acetate 296.4 BXGC0009960 Coriandrinonediol C30H50O3 GGVUQGXIFKUXHY-RFXAPONZSA-N [H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](O)C4[C@]5(C)C(CC[C@@]34C)C(C)(C)CCC5=O)[C@@]1(C)CCC(O)C2(C)C InChI=1S/C30H50O3/c1-25(2)13-11-23(33)30(8)19(25)9-16-29(7)24(30)18(31)17-21-27(5)14-12-22(32)26(3,4)20(27)10-15-28(21,29)6/h18-22,24,31-32H,9-17H2,1-8H3/t18-,19?,20-,21+,22?,24?,27-,28+,29+,30+/m0/s1 (6aR,6bR,8aR,12aR,12bR,14S,14bS)-10,14-dihydroxy-4,4,6a,6b,9,9,12a,14b-octamethyl-docosahydropicen-1-one 458.72 131752470 BXGC0009961 Heterobetulin C30H50O3 SAJCKXGPHBRCAY-GFNMRPMFSA-N [H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CC=C(C)[C@@H](C)C21 InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h10,19-25,31-33H,8-9,11-17H2,1-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1 (3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8-diol 458.72 131752471 BXGC0009962 Heliantriol B1 C30H50O3 JLWXUZXYUMVXPU-GFNMRPMFSA-N [H][C@]12CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1(CO)CCC(=C)[C@@H](C)C21 InChI=1S/C30H50O3/c1-18-10-15-30(17-31)24(33)16-29(7)20(25(30)19(18)2)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23+,24+,25?,27+,28-,29-,30+/m1/s1 (3S,6aR,6bR,8S,8aS,12S,12bR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,12,14b-hexamethyl-11-methylidene-docosahydropicene-3,8-diol 458.72 131752472 BXGC0009963 Heliantriol C C30H50O3 SCAPWGHHHZEERU-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)C(O)C=C1C InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h15,18-25,31-33H,9-14,16H2,1-8H3 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8,9-triol 458.72 74344353 BXGC0009964 Heliantriol F C30H50O3 IWSSUQMYGYYLOJ-UHFFFAOYSA-N CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CC=C1CO InChI=1S/C30H50O3/c1-18-19(17-31)10-13-28(5)24(33)16-30(7)20(25(18)28)8-9-22-27(4)14-12-23(32)26(2,3)21(27)11-15-29(22,30)6/h10,18,20-25,31-33H,8-9,11-17H2,1-7H3 11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicene-3,8-diol 458.72 131752473 BXGC0009965 Luteolin 3'-(3''-acetylglucuronide) C23H20O13 ODVPGHBKUZXZJN-DXGJXXFVSA-N CC(=O)O[C@@H]1[C@@H](O)[C@H](OC2=CC(=CC=C2O)C2=CC(=O)C3=C(O2)C=C(O)C=C3O)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/t18-,19+,20-,21-,23+/m0/s1 (2S,3S,4S,5R,6S)-4-(acetyloxy)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxyoxane-2-carboxylic acid 504.4 10368818 BXGC0009966 Luteolin 4'-glucoside 7-galacturonide C27H28O17 DUNZXXOAZWJFBE-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3O2)C(O)C(O)C1O InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)27(43-16)42-13-2-1-8(3-10(13)29)14-6-12(31)17-11(30)4-9(5-15(17)41-14)40-26-23(37)20(34)21(35)24(44-26)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39) 3,4,5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 624.5 14769209 BXGC0009967 Rhamnetin 3-(4-rhamnosylrhamnoside) C28H32O15 DGFGSUOQDJHNFL-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)=C(OC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C28H32O15/c1-9-18(32)20(34)22(36)27(39-9)42-24-10(2)40-28(23(37)21(24)35)43-26-19(33)17-15(31)7-12(38-3)8-16(17)41-25(26)11-4-5-13(29)14(30)6-11/h4-10,18,20-24,27-32,34-37H,1-3H3 3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one 608.54 74978385 BXGC0009968 4,4'-Dihydroxy-2',6'-dimethoxychalcone C17H16O5 SJULMVKFURWCFM-VMPITWQZSA-N COC1=CC(O)=CC(OC)=C1C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C17H16O5/c1-21-15-9-13(19)10-16(22-2)17(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10,18-19H,1-2H3/b8-5+ (2E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 300.31 11022960 CHEMBL449907 BXGC0009969 Scoparin 2''-glucoside C28H32O16 CUIBWAIUPCYNQR-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)=C(O)C=C2O InChI=1S/C28H32O16/c1-40-15-4-9(2-3-10(15)31)14-6-13(34)18-11(32)5-12(33)19(25(18)41-14)26-27(23(38)21(36)16(7-29)42-26)44-28-24(39)22(37)20(35)17(8-30)43-28/h2-6,16-17,20-24,26-33,35-39H,7-8H2,1H3 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 624.54 14427458 BXGC0009970 Scoparin 2''-xyloside C27H30O15 ZMXRYFUILUMXHH-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)=C(O)C=C2O InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 594.52 74977686 BXGC0009971 2',4-Dihydroxy-4',6'-dimethoxy-3'-prenylchalcone C22H24O5 UVBDKJHYMQEAQV-XYOKQWHBSA-N COC1=CC(OC)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C1CC=C(C)C InChI=1S/C22H24O5/c1-14(2)5-11-17-19(26-3)13-20(27-4)21(22(17)25)18(24)12-8-15-6-9-16(23)10-7-15/h5-10,12-13,23,25H,11H2,1-4H3/b12-8+ (2E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 368.42 10959555 CHEMBL466335 BXGC0009972 2''-Acetylisoorientin C23H22O12 LZCYTIIPENLJKB-UHFFFAOYSA-N CC(=O)OC1C(O)C(O)C(CO)OC1C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C23H22O12/c1-8(25)33-23-21(32)19(30)16(7-24)35-22(23)18-13(29)6-15-17(20(18)31)12(28)5-14(34-15)9-2-3-10(26)11(27)4-9/h2-6,16,19,21-24,26-27,29-32H,7H2,1H3 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate 490.41 14681458 BXGC0009973 2'',6''-Diacetylisoorientin C25H24O13 JBEPAVBUODEETF-UHFFFAOYSA-N CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3 [5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate 532.45 14681454 BXGC0009974 Isoorientin 6''-rhamnoside C27H30O15 UUADGBNGCDJIKC-UHFFFAOYSA-N CC1OC(OCC2OC(C(O)C(O)C2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)C(O)C1O InChI=1S/C27H30O15/c1-8-19(32)22(35)25(38)27(40-8)39-7-16-20(33)23(36)24(37)26(42-16)18-13(31)6-15-17(21(18)34)12(30)5-14(41-15)9-2-3-10(28)11(29)4-9/h2-6,8,16,19-20,22-29,31-38H,7H2,1H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)-4H-chromen-4-one 594.52 74155555 BXGC0009975 Isorhamnetin 3-(6''-malonylglucoside) C25H24O15 QCPKSTMYFZPGOX-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30) 3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 564.45 74977620 BXGC0009976 Calycosin 7-galactoside C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 3-(3-hydroxy-4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 446.4 91973796 BXGC0009977 Malvidin 3-(6-malonylglucoside) 5-glucoside C32H37O20 JVWKTROBNQKVEQ-UHFFFAOYSA-O COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-29(44)27(42)25(40)20(52-32)10-47-22(37)8-21(35)36)7-13-14(48-30)5-12(34)6-15(13)49-31-28(43)26(41)24(39)19(9-33)51-31/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1 3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 741.62 74977121 BXGC0009978 Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] C39H50O26 MDVBIZMWGMCMKQ-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C39H50O26/c1-9-20(45)26(51)30(55)36(57-9)64-35-29(54)24(49)18(8-41)62-39(35)59-12-5-13(42)19-16(6-12)60-32(11-3-14(43)22(47)15(44)4-11)33(25(19)50)63-38-34(28(53)21(46)10(2)58-38)65-37-31(56)27(52)23(48)17(7-40)61-37/h3-6,9-10,17-18,20-21,23-24,2 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 934.8 131752474 BXGC0009979 Prunetinoside C22H22O10 AJAGLPDYKVWJQE-UHFFFAOYSA-N COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1 InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 3-(4-hydroxyphenyl)-7-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 446.4 BXGC0009980 Hypoletin 8-gentiobioside C27H30O17 AQHGCHUVXUMKOP-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3=C(O)C=C(O)C4=C3OC(=CC4=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-15-18(34)20(36)22(38)26(42-15)40-7-16-19(35)21(37)23(39)27(43-16)44-24-13(33)4-11(31)17-12(32)5-14(41-25(17)24)8-1-2-9(29)10(30)3-8/h1-5,15-16,18-23,26-31,33-39H,6-7H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 626.52 13988633 BXGC0009981 3',8-Dimethoxyapigenin 7-glucoside C23H24O12 XXUHDKDDHQURGH-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC1OC(CO)C(O)C(O)C1O)C=C2O InChI=1S/C23H24O12/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(21(32-2)22(17)33-13)34-23-20(30)19(29)18(28)16(8-24)35-23/h3-7,16,18-20,23-25,27-30H,8H2,1-2H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 492.43 14825845 BXGC0009982 Alatanin 2 C39H43O20 GHSMFVLHRTWFOO-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC(OC)=C1O InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3- 3-[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1?f?-chromen-1-ylium 831.75 14757905 BXGC0009983 Murrayazolinol C23H25NO2 SIYXICWJEWHFMI-UHFFFAOYSA-N CC1=CC2=C3N(C4=CC=CC=C24)C(C)(C)C2CC(O)C4(C)CC2C3=C1O4 InChI=1S/C23H25NO2/c1-12-9-14-13-7-5-6-8-17(13)24-20(14)19-15-11-23(4,26-21(12)19)18(25)10-16(15)22(24,2)3/h5-9,15-16,18,25H,10-11H2,1-4H3 3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,1?.0?,2?.0?,11.01?,1?]henicosa-1,3,5(20),6,8,10-hexaen-16-ol 347.45 180314 BXGC0009984 Pyrafoline D C23H25NO2 WWXYBSVWYPHUPZ-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=C(O)C(C)=C2 InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-17-21(26-23)8-7-16-18-12-15(3)20(25)13-19(18)24-22(16)17/h6-9,11-13,24-25H,5,10H2,1-4H3 3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-9-ol 347.45 375148 CHEMBL498436 BXGC0009985 Theasinensin C C30H26O14 JPBGHWKYWUEIOT-XYTTVBAYSA-N O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1C1=C(C=C(O)C(O)=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C30H26O14/c31-9-1-15(33)11-5-19(37)29(43-21(11)3-9)13-7-17(35)25(39)27(41)23(13)24-14(8-18(36)26(40)28(24)42)30-20(38)6-12-16(34)2-10(32)4-22(12)44-30/h1-4,7-8,19-20,29-42H,5-6H2/t19-,20-,29-,30-/m1/s1 (2R,3R)-2-(3,4,5-trihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 610.52 467317 CHEMBL264042 BXGC0009986 Theasinensin F C44H34O21 JLFHSPGTENNODT-WLDZFSAMSA-N OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1 InChI=1S/C44H34O21/c45-16-5-23(47)20-12-34(64-43(60)14-1-27(51)37(56)28(52)2-14)41(62-32(20)7-16)19-10-26(50)25(49)9-18(19)36-22(11-31(55)39(58)40(36)59)42-35(13-21-24(48)6-17(46)8-33(21)63-42)65-44(61)15-3-29(53)38(57)30(54)4-15/h1-11,34-35,41-42,45-59H, (2R,3R)-2-(2-{6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-4,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 898.73 467316 CHEMBL159692 BXGC0009987 Epigallocatechin 3-cinnamate C24H20O8 GQGIIUWXMCBYIJ-UMMIVNDFSA-N OC1=CC2=C(C[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C24H20O8/c25-15-10-17(26)16-12-21(31-22(29)7-6-13-4-2-1-3-5-13)24(32-20(16)11-15)14-8-18(27)23(30)19(28)9-14/h1-11,21,24-28,30H,12H2/b7-6+/t21-,24-/m1/s1 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl (2E)-3-phenylprop-2-enoate 436.41 21629801 BXGC0009988 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI C18H22N2O2 ZKYBZOKMKHPBAJ-UHFFFAOYSA-N CN1C(O)CC2=CC=C(C=C2)N(C)C(O)CC2=CC=C1C=C2 InChI=1S/C18H22N2O2/c1-19-15-7-3-14(4-8-15)12-18(22)20(2)16-9-5-13(6-10-16)11-17(19)21/h3-10,17-18,21-22H,11-12H2,1-2H3 2,9-dimethyl-2,9-diazatricyclo[10.2.2.2?,?]octadeca-1(14),5,7,12,15,17-hexaene-3,10-diol 298.38 131752475 BXGC0009989 Murrayamine A C18H17NO2 RIEXGJSQJLHVLX-UHFFFAOYSA-N CC1=C2OC(C)(C)C=CC2=C2NC3=C(C=CC(O)=C3)C2=C1 InChI=1S/C18H17NO2/c1-10-8-14-12-5-4-11(20)9-15(12)19-16(14)13-6-7-18(2,3)21-17(10)13/h4-9,19-20H,1-3H3 3,3,5-trimethyl-3H,11H-pyrano[3,2-a]carbazol-9-ol 279.33 10085008 BXGC0009990 (2E)-Piperamide-C5:1 C16H19NO3 XZTCTKKANUDQCW-QHHAFSJGSA-N O=C(\C=C\CCC1=CC2=C(OCO2)C=C1)N1CCCC1 InChI=1S/C16H19NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h2,6-8,11H,1,3-5,9-10,12H2/b6-2+ (2E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)pent-2-en-1-one 273.33 12073743 BXGC0009991 (E)-1-Cinnamoylpyrrolidine C13H15NO JSIGICUAXLIURX-HJWRWDBZSA-N O=C(\C=C/C1=CC=CC=C1)N1CCCC1 InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8- (2Z)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one 201.26 2056198 BXGC0009992 Solanocardinol C27H45NO3 ZHFCFFSSVSIEIR-UHFFFAOYSA-N CC1CNC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC34C)OC2(O)C1 InChI=1S/C27H45NO3/c1-15-13-27(30)24(28-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,28-30H,5-14H2,1-4H3 10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.0?,1?.01?,2?.01?,22]pentacosane-7,22-diol 431.65 73802037 BXGC0009993 (R)-Mahanine C23H25NO2 DWMBXHWBPZZCTN-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2=C(C)C=C3C(NC4=C3C=CC(O)=C4)=C2C=C1 InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3 3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-9-ol 347.45 375151 58017 CHEMBL496633 BXGC0009994 Lansiumamide C C18H19NO FXOMVQIRHBIDBI-SEYXRHQNSA-N CN(CCC1=CC=CC=C1)C(=O)\C=C/C1=CC=CC=C1 InChI=1S/C18H19NO/c1-19(15-14-17-10-6-3-7-11-17)18(20)13-12-16-8-4-2-5-9-16/h2-13H,14-15H2,1H3/b13-12- (2Z)-N-methyl-3-phenyl-N-(2-phenylethyl)prop-2-enamide 265.35 131752476 BXGC0009995 1-(m-Methoxycinnamoyl)pyrrolidine C14H17NO2 LAPTWLCIZWFMJK-BQYQJAHWSA-N COC1=CC=CC(\C=C\C(=O)N2CCCC2)=C1 InChI=1S/C14H17NO2/c1-17-13-6-4-5-12(11-13)7-8-14(16)15-9-2-3-10-15/h4-8,11H,2-3,9-10H2,1H3/b8-7+ (2E)-3-(3-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one 231.29 5373710 BXGC0009996 Sarmentine C14H23NO BFZBGTMIBOQWBA-BQGCWICQSA-N CCCCC\C=C/C=C/C(=O)N1CCCC1 InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3/b7-6-,11-8+ (2E,4Z)-1-(pyrrolidin-1-yl)deca-2,4-dien-1-one 221.34 46935132 CHEMBL2229613 BXGC0009997 2,4-Dodecadienoic acid pyrrolidide C16H27NO UAIYHWLHQSKQLW-PEGOPYGQSA-N CCCCCCC\C=C\C=C\C(=O)N1CCCC1 InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-10-13-16(18)17-14-11-12-15-17/h8-10,13H,2-7,11-12,14-15H2,1H3/b9-8+,13-10+ (2E,4E)-1-(pyrrolidin-1-yl)dodeca-2,4-dien-1-one 249.39 10999431 CHEMBL3338739 BXGC0009998 Longamide C30H61NO YFTBALWTXJWGFU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(C)C InChI=1S/C30H61NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(32)31-28-29(2)3/h29H,4-28H2,1-3H3,(H,31,32) N-(2-methylpropyl)hexacosanamide 451.81 14162529 BXGC0009999 Zeanoside B C16H17NO9 GRKTWUMXBYWXNZ-JCILWVLBSA-N OC[C@H]1O[C@@H](OC2=CC=CC3=C2NC(=O)C=C3C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C16H17NO9/c18-5-9-12(20)13(21)14(22)16(26-9)25-8-3-1-2-6-7(15(23)24)4-10(19)17-11(6)8/h1-4,9,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)/t9-,12-,13+,14-,16-/m1/s1 2-oxo-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2-dihydroquinoline-4-carboxylic acid 367.31 13988327 BXGC0010000 7-Hydroxy-3',4',5,6-tetramethoxyflavone C19H18O7 QZNYGJAJWILZLF-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2OC InChI=1S/C19H18O7/c1-22-13-6-5-10(7-15(13)23-2)14-8-11(20)17-16(26-14)9-12(21)18(24-3)19(17)25-4/h5-9,21H,1-4H3 2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6-dimethoxy-4H-chromen-4-one 358.34 5491643 BXGC0010001 (-)-Epiafzelechin 3-gallate C22H18O9 SDZPYNMXGUHFMZ-TZIWHRDSSA-N OC1=CC=C(C=C1)[C@H]1OC2=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2 InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)21-19(9-14-15(25)7-13(24)8-18(14)30-21)31-22(29)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1 (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 426.37 467295 CHEMBL159706 BXGC0010002 Apigenin 7-[rhamnosyl-(1->2)-galacturonide] C27H28O15 ONIIEJMYZDRHKM-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)C(O)C(O)C1O InChI=1S/C27H28O15/c1-9-18(31)19(32)22(35)26(38-9)42-24-21(34)20(33)23(25(36)37)41-27(24)39-12-6-13(29)17-14(30)8-15(40-16(17)7-12)10-2-4-11(28)5-3-10/h2-9,18-24,26-29,31-35H,1H3,(H,36,37) 3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 592.5 14309754 BXGC0010003 Rhoifolin C27H30O14 RPMNUQRUHXIGHK-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 578.52 5459217 BXGC0010004 Murrayanine C14H11NO2 FWNZQNAJETXQPP-UHFFFAOYSA-N COC1=CC(C=O)=CC2=C1NC1=CC=CC=C21 InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3 1-methoxy-9H-carbazole-3-carbaldehyde 225.24 96942 CHEMBL1689802 BXGC0010005 beta-D-Galactopyranosyl-(1->2)-[beta-D-galactopyranosyl-(1->4)]-D-galactose C18H32O16 GRDHQWBQPQWUOG-UHFFFAOYSA-N OCC1OC(OC2C(O)OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)30-16(29)15(13(14)28)34-18-12(27)10(25)8(23)5(2-20)32-18/h4-29H,1-3H2 2-{[2,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 504.44 13991154 BXGC0010006 beta-D-Galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->6)-D-galactose C18H32O16 GEMKLMOVLYWXIB-UHFFFAOYSA-N OCC1OC(OC2C(O)C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C2O)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-7(21)11(25)13(27)18(33-4)34-15-9(23)5(2-20)32-17(14(15)28)30-3-6-8(22)10(24)12(26)16(29)31-6/h4-29H,1-3H2 6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol 504.44 13915947 BXGC0010007 3-O-alpha-D-Mannopyranosyl-D-galactose C12H22O11 QIGJYVCQYDKYDW-TYBDYOQQSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12-/m1/s1 (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-3,4,5-triol 342.3 97050062 BXGC0010008 3-O-beta-D-Galactopyranosyl-L-arabinose C11H20O10 XSXQXHMPBBNYRD-ANYLNHRWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)COC(O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11-/m0/s1 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4S,5S)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol 312.27 131752477 BXGC0010009 3-O-alpha-L-Arabinopyranosyl-L-arabinose C10H18O9 FVPQAMUWCNJRQW-XTZOYHFESA-N O[C@H]1CO[C@@H](O[C@H]2[C@@H](O)COC(O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4-,5-,6+,7+,8-,9?,10-/m0/s1 (2S,3R,4S,5S)-2-{[(3R,4S,5S)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol 282.24 BXGC0010010 3,8''-Biapigenin C30H18O10 IQAMTZLKUHMPPE-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(=C(O)C=C2O)C1=C(OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1 InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 538.46 10414856 50259862 CHEMBL515252 BXGC0010011 Epicatechin-(4beta->8)-epicatechin-(2beta->7,4beta->8)-catechin C45H36O18 SRWJAXVAWDYXPA-ACNGEOCHSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C1=C(O[C@@]3(OC4=C([C@H]1[C@H]3O)C(O)=CC(O)=C4[C@@H]1[C@@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)C=C2O InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)60-41(16-2-5-21(48)25(52)8-16)39(58)37(33)34-28(55)13-29(56)35-38-36-32(62-45(44(38)59,63-43(34)35)17-3-6-22(49)26(53)9-17)14-23(50)19-12-30(57)40(61-42(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,4 (1R,5R,6S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 864.76 10350652 BXGC0010012 Oolongtheanin C36H28O17 BEHKEBMWHIDHDT-ZTSGSCMSSA-N O[C@@H]1CC2=C(O[C@@H]1C1=CC(=O)C3(O)OC4=C(C13)C(=CC(O)=C4O)[C@H]1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O InChI=1S/C36H28O17/c37-12-3-18(39)14-7-23(44)32(50-24(14)5-12)17-10-27(45)36(49)29(17)28-16(8-22(43)31(47)34(28)53-36)33-26(9-15-19(40)4-13(38)6-25(15)51-33)52-35(48)11-1-20(41)30(46)21(42)2-11/h1-6,8,10,23,26,29,32-33,37-44,46-47,49H,7,9H2/t23-,26-,29?,3 5,7-dihydroxy-2-[6,9,10-trihydroxy-5-oxo-3-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-7-oxatricyclo[6.4.0.02,?]dodeca-1(8),3,9,11-tetraen-12-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 732.6 467318 CHEMBL159756 BXGC0010013 beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose C15H26O13 RBNRMSRJWILJMU-UHFFFAOYSA-N OC1C(O)C(OC2C(O)COC(O)C2O)OC1COC1OCC(O)C(O)C1O InChI=1S/C15H26O13/c16-4-1-25-14(9(20)7(4)18)26-3-6-8(19)10(21)15(27-6)28-12-5(17)2-24-13(23)11(12)22/h4-23H,1-3H2 4-[(3,4-dihydroxy-5-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxolan-2-yl)oxy]oxane-2,3,5-triol 414.36 131752478 BXGC0010014 beta-D-Xylopyranosyl-(1->5)-alpha-L-arabinofuranosyl-(1->5)-L-arabinose C15H26O13 ILEPOIYJHJQWCK-UHFFFAOYSA-N OC1OC(COC2OC(COC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O InChI=1S/C15H26O13/c16-4-1-24-14(11(21)7(4)17)25-3-6-9(19)12(22)15(28-6)26-2-5-8(18)10(20)13(23)27-5/h4-23H,1-3H2 2-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxolan-2-yl)methoxy]oxolan-2-yl}methoxy)oxane-3,4,5-triol 414.36 131752479 BXGC0010015 beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose C15H26O13 FASIISXZAJLLSP-UHFFFAOYSA-N OCC1OC(OC2C(O)COC(O)C2O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C15H26O13/c16-1-6-12(28-14-8(20)7(19)4(17)2-25-14)10(22)15(26-6)27-11-5(18)3-24-13(23)9(11)21/h4-23H,1-3H2 4-{[3-hydroxy-5-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxolan-2-yl]oxy}oxane-2,3,5-triol 414.36 131752480 BXGC0010016 D-Galactopyranosyl-(1->3)-D-galactopyranosyl-(1->3)-L-arabinose C17H30O15 USDVNAMKKXRXGK-UHFFFAOYSA-N OCC1OC(OC2C(O)C(CO)OC(OC3C(O)COC(O)C3O)C2O)C(O)C(O)C1O InChI=1S/C17H30O15/c18-1-5-7(21)9(23)10(24)16(29-5)32-14-8(22)6(2-19)30-17(12(14)26)31-13-4(20)3-28-15(27)11(13)25/h4-27H,1-3H2 2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 474.41 131752481 BXGC0010017 4-O-alpha-D-Xylopyranosyl-D-xylose C20H36O18 ATVGVLPKFWOETP-UHFFFAOYSA-N OCC(OC1OCC(O)C(O)C1O)C(O)C(O)C=O.OC1COC(OC2COC(O)C(O)C2O)C(O)C1O InChI=1S/2C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13;11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h3-16H,1-2H2;1,4-10,12-17H,2-3H2 2,3,5-trihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentanal; 2-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxane-3,4,5-triol 564.49 BXGC0010018 4-O-beta-D-Galactopyranosyl-D-xylose C11H20O10 VCTBNHVCBSUQPG-MRRNQDDQSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+/m1/s1 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol 312.27 131752482 BXGC0010019 Quercetagetin 3'-methylether 7-glucoside C22H22O13 WJYMEDBNOOSKGW-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C22H22O13/c1-32-9-4-7(2-3-8(9)24)21-19(30)17(28)13-10(33-21)5-11(14(25)16(13)27)34-22-20(31)18(29)15(26)12(6-23)35-22/h2-5,12,15,18,20,22-27,29-31H,6H2,1H3 3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 494.4 74208821 BXGC0010020 Leucodelphinidin C15H14O8 ZEACOKJOQLAYTD-UHFFFAOYSA-N OC1C(O)C2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol 322.27 3081374 BXGC0010021 Leucodelphinidin 3-glucoside C21H24O13 XCZZWPJIGBONJX-UHFFFAOYSA-N OCC1OC(OC2C(O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H24O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15-31H,5H2 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol 484.41 74977207 BXGC0010022 Gancaonin E C25H28O6 HCBKENVWCDLQOA-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC(O)=C1O)C1CC(=O)C2=C(O)C=C(O)C(CC=C(C)C)=C2O1 InChI=1S/C25H28O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-11,22,26-27,29-30H,7-8,12H2,1-4H3 2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 424.49 480770 BXGC0010023 2-O-a-L-Fucopyranosyl-D-galactose C36H66O30 YSMLPFNDZSPSLQ-UHFFFAOYSA-N CC1OC(OC(C=O)C(O)C(O)C(O)CO)C(O)C(O)C1O.CC1OC(OC2C(O)OC(C(O)CO)C2O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/3C12H22O10/c1-3-5(15)6(16)7(17)12(20-3)22-10-8(18)9(4(14)2-13)21-11(10)19;1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19;1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h2*3-19H,2H2,1H3;3-13,15-20H,2H2,1H3 (2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal 978.89 BXGC0010024 Neobifurcose C24H42O21 CPXARACTRWZBPQ-UHFFFAOYSA-N OCC1OC(CO)(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(OC3(CO)OC(CO)C(O)C3O)C(O)C2O)C(O)C1O InChI=1S/C24H42O21/c25-1-8-13(32)18(36)22(5-28,41-8)39-4-11-12(31)16(35)17(44-23(6-29)19(37)14(33)9(2-26)42-23)21(40-11)45-24(7-30)20(38)15(34)10(3-27)43-24/h8-21,25-38H,1-7H2 5,6-bis({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy})-2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4-diol 666.58 131752483 BXGC0010025 Sesamose C24H42O21 VGKIRQHUZIZMIP-UHFFFAOYSA-N OCC1OC(OCC2OC(CO)(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2 2-{[3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 666.58 3320869 BXGC0010026 6-O-beta-D-Galactopyranosyl-D-galactose C12H22O11 DLRVVLDZNNYCBX-OBXYLZGFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12-/m1/s1 (2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol 342.3 67375559 BXGC0010027 Erybraedin A C25H28O4 HOGHBEDTLGAJAS-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC2=C1OC1C2COC2=C1C=CC(O)=C2CC=C(C)C InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3 6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol 392.49 362562 CHEMBL1984704 BXGC0010028 Isoglycycoumarin C21H20O6 PHHAXWBLJNBVNS-UHFFFAOYSA-N COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(C)O2)C1=C(O)C=C(O)C=C1 InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3 3-(2,4-dihydroxyphenyl)-5-methoxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one 368.38 14187587 CHEMBL3809065 BXGC0010029 Licopyranocoumarin C21H20O7 MOBCUWLJOZHPQL-UHFFFAOYSA-N COC1=C2C=C(C(=O)OC2=CC2=C1CCC(C)(CO)O2)C1=C(O)C=C(O)C=C1 InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3 3-(2,4-dihydroxyphenyl)-8-(hydroxymethyl)-5-methoxy-8-methyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one 384.38 122851 CHEMBL597425 BXGC0010030 Gancaonin Q C25H26O5 WGNIVAMNAWBYRO-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O InChI=1S/C25H26O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-13,26-27,29H,7,9H2,1-4H3 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 406.47 480802 CHEMBL4061417 BXGC0010031 6-Geranylapigenin C25H26O5 KDUZVQDAWGTXTF-FRKPEAEDSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13-14,26-27,29H,4,6,12H2,1-3H3/b16-7+ 6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 406.47 21591195 BXGC0010032 Dihydrocycloartomunin C26H26O7 FIYIGIGIGDUJQB-UHFFFAOYSA-N COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C1=C(O2)C2=C(OC1C=C(C)C)C=C(O)C(O)=C2 InChI=1S/C26H26O7/c1-12(2)6-7-14-19(31-5)11-18(29)22-24(30)23-21(8-13(3)4)32-20-10-17(28)16(27)9-15(20)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3 1,7,8-trihydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one 450.48 10072454 BXGC0010033 Cycloartomunin C26H24O7 WQSBCGFYYIWXHK-UHFFFAOYSA-N COC1=C(O)C=C2C(OC(C=C(C)C)C3=C2OC2=C(C(O)=CC4=C2C=CC(C)(C)O4)C3=O)=C1 InChI=1S/C26H24O7/c1-12(2)8-20-22-23(29)21-16(28)10-18-13(6-7-26(3,4)33-18)24(21)32-25(22)14-9-15(27)19(30-5)11-17(14)31-20/h6-11,20,27-28H,1-5H3 11,20-dihydroxy-19-methoxy-7,7-dimethyl-15-(2-methylprop-1-en-1-yl)-2,8,16-trioxapentacyclo[12.8.0.03,12.0?,?.01?,22]docosa-1(14),3(12),4(9),5,10,17,19,21-octaen-13-one 448.46 10456312 BXGC0010034 Albanin E C25H26O6 CNACUOPDTBOMCZ-VIZOYTHASA-N CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC(=CC2=O)C2=C(O)C=C(O)C=C2)C=C1O InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)17-10-8-16(26)11-19(17)27/h5,7-8,10-13,26-28,30H,4,6,9H2,1-3H3/b15-7+ 2-(2,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4H-chromen-4-one 422.47 21591197 BXGC0010035 5-O-a-L-Arabinofuranosyl-L-arabinose C10H18O9 HANDMAIZTZRPTQ-GJAWKPGMSA-N OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O InChI=1S/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+/m0/s1 (2R,3R,4R,5S)-5-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxolane-2,3,4-triol 282.24 74539967 BXGC0010036 2-O-b-D-Xylopyranosyl-L-arabinose C10H18O9 HBIRURHHLFDSPS-BIDIDBDVSA-N O[C@@H]1CO[C@@H](O[C@H]2C(O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C10H18O9/c11-3-2-18-10(7(15)5(3)13)19-8-6(14)4(12)1-17-9(8)16/h3-16H,1-2H2/t3-,4+,5+,6+,7-,8-,9?,10+/m1/s1 (2S,3R,4S,5R)-2-{[(3R,4S,5S)-2,4,5-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol 282.24 131752484 BXGC0010037 3-O-alpha-D-Xylopyranosyl-L-arabinose C10H18O9 FVPQAMUWCNJRQW-YSBLRUQRSA-N O[C@@H]1CO[C@H](O[C@H]2[C@@H](O)COC(O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9?,10-/m1/s1 (2R,3R,4S,5R)-2-{[(3R,4S,5S)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol 282.24 BXGC0010038 3-O-b-D-Xylopyranosyl-L-arabinose C10H18O9 FVPQAMUWCNJRQW-ULIYIDAOSA-N O[C@@H]1CO[C@@H](O[C@H]2[C@@H](O)CO[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9+,10+/m1/s1 (2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol 282.24 91850747 BXGC0010039 4-O-beta-D-Xylopyranosyl-L-arabinose C10H18O9 LGQKSQQRKHFMLI-BIDIDBDVSA-N O[C@@H]1CO[C@@H](O[C@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4+,5+,6+,7-,8-,9?,10+/m1/s1 (2S,3R,4S,5R)-2-{[(3S,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol 282.24 131750922 BXGC0010040 5-O-beta-D-Xylopyranosyl-L-arabinose C10H18O9 NXRFRJQIYCYJKT-BIDIDBDVSA-N OC1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O InChI=1S/C10H18O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-16H,1-2H2/t3-,4+,5+,6+,7-,8-,9?,10+/m1/s1 (2S,3R,4S,5R)-2-{[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxane-3,4,5-triol 282.24 131752485 BXGC0010041 Ubiquinone 4 C29H42O4 XGCJRRDNIMSYNC-INVBOZNNSA-N COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O InChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+ 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]cyclohexa-2,5-diene-1,4-dione 454.64 5283545 CHEMBL407116 BXGC0010042 Sambacin C26H36O12 SIVWXOPASOMQQC-PANBKRDHSA-N [H][C@]1(C[C@H]2OC(=O)C3=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)\C(=C\C)\C\3=C\C(=O)OC[C@@H]1[C@H]2C)[C@@H](C)CO InChI=1S/C26H36O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,6,10-12,14,16,18-19,21-23,25-28,30-32H,5,7-9H2,1-3H3/b13-4+,15-6-/t11-,12+,14-,16+,18+,19+,21+,22-,23+,25?,26-/m0/s (1R,8E,14S,15S,17R)-8-ethylidene-15-[(2R)-1-hydroxypropan-2-yl]-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0?,?]heptadeca-4,9-diene-3,11-dione 540.56 131752486 BXGC0010043 Trilobinone C20H28O3 BXNFTNLOFARFOZ-UHFFFAOYSA-N CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1C(=O)C2O InChI=1S/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,16,18,21-22H,6-8H2,1-5H3 3,10-dihydroxy-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-one 316.43 131752488 BXGC0010044 Mabioside A C48H78O19 JDYBTMHCHWARHS-UZTDFSENSA-N [H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(59)64-28)22-11-12-26-45(6)16-15-27(65-41-37(57)35(55)32(52)24(63-41)19-60-40-36(56)33(53)30(50)21(3)61-40)44(4,5)25(45)14-17-46(26,7)47(22,8)43(67-48)66-42-38(58)34(54)31(51)23(18-49)62-42/h10,21-38,40-43,49- (1R,2R,3R,5R,6R,9S,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}m 959.12 131752489 BXGC0010045 Glucoemodin C21H20O10 UBVJENDWBOVRBS-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(OC3OC(CO)C(O)C(O)C3O)C=C1O)C2=O InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 1,8-dihydroxy-3-methyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 432.38 22297291 BXGC0010046 Castamollissin C20H20O13 SVCSAQHJACEOFN-UHFFFAOYSA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(C=O)=CC(O)=C2O)C(O)C1O InChI=1S/C20H20O13/c21-5-7-1-9(22)15(26)12(2-7)32-20-18(29)17(28)16(27)13(33-20)6-31-19(30)8-3-10(23)14(25)11(24)4-8/h1-5,13,16-18,20,22-29H,6H2 [6-(5-formyl-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 468.37 14057201 BXGC0010047 Ethyl methyl trisulfide C3H8S3 XEKUTWIJPKGAQT-UHFFFAOYSA-N CCSSSC InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3 1-ethyl-3-methyltrisulfane 140.29 525358 BXGC0010048 1-(Methylthio)-1-butene C5H10S QOKMHYUWJKXWOV-SNAWJCMRSA-N CC\C=C\SC InChI=1S/C5H10S/c1-3-4-5-6-2/h4-5H,3H2,1-2H3/b5-4+ (1E)-1-(methylsulfanyl)but-1-ene 102.2 5368103 BXGC0010049 6-C-Fucosylluteolin C21H20O10 ROQHTXBYBLROKW-UHFFFAOYSA-N CC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C21H20O10/c1-7-17(26)19(28)20(29)21(30-7)16-12(25)6-14-15(18(16)27)11(24)5-13(31-14)8-2-3-9(22)10(23)4-8/h2-7,17,19-23,25-29H,1H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)-4H-chromen-4-one 432.38 74977561 BXGC0010050 2',4',5,7-Tetrahydroxy-8-prenylisoflavone C20H18O6 RWDSADRZXTYPMY-UHFFFAOYSA-N CC(C)=CCC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 354.35 5746354 CHEMBL4086888 BXGC0010051 2,3-Dehydrokievitol C20H18O7 UFCGXNZEVGKUQA-WTDSWWLTSA-N C\C(CO)=C/CC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H18O7/c1-10(8-21)2-4-13-16(24)7-17(25)18-19(26)14(9-27-20(13)18)12-5-3-11(22)6-15(12)23/h2-3,5-7,9,21-25H,4,8H2,1H3/b10-2+ 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-4H-chromen-4-one 370.35 44257318 BXGC0010052 Gancaonin L C20H18O6 WSOHPJFMARQRFD-UHFFFAOYSA-N CC(C)=CCC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C20H18O6/c1-10(2)3-5-12-15(22)8-17(24)18-19(25)13(9-26-20(12)18)11-4-6-14(21)16(23)7-11/h3-4,6-9,21-24H,5H2,1-2H3 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 354.35 14604077 CHEMBL590636 BXGC0010053 Lupiwighteone C20H18O5 YGCCASGFIOIXIN-UHFFFAOYSA-N CC(C)=CCC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 338.35 5317480 CHEMBL3616491 BXGC0010054 Gancaonin M C21H20O5 DDLPIQXHEKZHQX-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O InChI=1S/C21H20O5/c1-12(2)4-9-15-17(22)10-18(23)19-20(24)16(11-26-21(15)19)13-5-7-14(25-3)8-6-13/h4-8,10-11,22-23H,9H2,1-3H3 5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 352.38 14604078 BXGC0010055 3-(2,4-Dihydroxyphenyl)-8,9-dihydro-5-hydroxy-8-(1-methylethenyl)-4H-furo[2,3-h]-1-benzopyran-5-one C20H16O6 CQTPXERAFJKQTG-UHFFFAOYSA-N CC(=C)C1CC2=C(O1)C=C(O)C1=C2OC=C(C1=O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H16O6/c1-9(2)16-6-12-17(26-16)7-15(23)18-19(24)13(8-25-20(12)18)11-4-3-10(21)5-14(11)22/h3-5,7-8,16,21-23H,1,6H2,2H3 3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(prop-1-en-2-yl)-4H,8H,9H-furo[2,3-h]chromen-4-one 352.34 13908971 BXGC0010056 Isoangustone A C25H26O6 QNLGNISMYMFVHP-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC(O)=C1O)C1=COC2=C(C(O)=C(CC=C(C)C)C(O)=C2)C1=O InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 422.47 21591148 50172093 CHEMBL3809403 BXGC0010057 (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol C22H32O2 UKMBKJYRCZVQFL-NKEWZBFXSA-N CC1=C(O)C=C(CCCCCCC\C=C/C\C=C\CC=C)C=C1O InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5+,9-8- 2-methyl-5-[(8Z,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol 328.49 131752490 BXGC0010058 2-Methyl-5-(8,11-pentadecadienyl)-1,3-benzenediol C22H34O2 IZGYQWUVUWZOPQ-NKEWZBFXSA-N CCC\C=C\C\C=C/CCCCCCCC1=CC(O)=C(C)C(O)=C1 InChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h5-6,8-9,17-18,23-24H,3-4,7,10-16H2,1-2H3/b6-5+,9-8- 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol 330.5 131752491 BXGC0010059 2-Methyl-5-(8-pentadecenyl)-1,3-benzenediol C22H36O2 LDBPJTXLCRXBIJ-HJWRWDBZSA-N CCCCCC\C=C/CCCCCCCC1=CC(O)=C(C)C(O)=C1 InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h8-9,17-18,23-24H,3-7,10-16H2,1-2H3/b9-8- 2-methyl-5-[(8Z)-pentadec-8-en-1-yl]benzene-1,3-diol 332.52 6452209 CHEMBL470556 BXGC0010060 (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol C13H12O4 CBKQFMQQQCEGGI-UHFFFAOYSA-N CC#CC#CC#CC#CC(O)C(O)C(O)CO InChI=1S/C13H12O4/c1-2-3-4-5-6-7-8-9-11(15)13(17)12(16)10-14/h11-17H,10H2,1H3 trideca-5,7,9,11-tetrayne-1,2,3,4-tetrol 232.23 86155512 BXGC0010061 4-Glucosyl gallate C13H16O10 IIXWHYFHBRXWOP-UHFFFAOYSA-N OCC1OC(O)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C13H16O10/c14-3-7-11(9(18)10(19)13(21)22-7)23-12(20)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-19,21H,3H2 4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate 332.26 14428089 BXGC0010062 4,6-Decadiyn-1-ol isovalerate C15H22O2 NVMLEKVHEUTCIU-UHFFFAOYSA-N CCCC#CC#CCCCOC(=O)CC(C)C InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3 deca-4,6-diyn-1-yl 3-methylbutanoate 234.33 528753 BXGC0010063 12-Tridecene-4,6,8,10-tetraynal C13H8O OFXBKGMSUXMAMD-UHFFFAOYSA-N C=CC#CC#CC#CC#CCCC=O InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,13H,1,11-12H2 tridec-12-en-4,6,8,10-tetraynal 180.2 85775343 BXGC0010064 Armillarivin C23H28O5 NFCOJBIECSQMAM-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C1C(C=O)=CC1CC(C)(C)CC21 InChI=1S/C23H28O5/c1-12-5-15(25)7-17(26)19(12)21(27)28-18-10-23(4)16-9-22(2,3)8-13(16)6-14(11-24)20(18)23/h5-7,11,13,16,18,20,25-26H,8-10H2,1-4H3 3-formyl-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 384.47 78171719 BXGC0010065 Armillaritin C23H28O6 CYANGADGENNSLV-UHFFFAOYSA-N CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C1C(C=O)=CC1(O)CC(C)(C)CC21 InChI=1S/C23H28O6/c1-12-5-14(25)6-15(26)18(12)20(27)29-16-8-22(4)17-9-21(2,3)11-23(17,28)7-13(10-24)19(16)22/h5-7,10,16-17,19,25-26,28H,8-9,11H2,1-4H3 3-formyl-4a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate 400.46 131752492 BXGC0010066 Plastochromanol 8 C53H82O2 PTMZTTPJFDLIOR-HUZRKMAISA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CCC1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2 InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/ 2,7,8-trimethyl-2-[(3Z,7Z,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol 751.22 131752493 BXGC0010067 (R)-3-Mercaptohexyl acetate C8H16O2S JUCARGIKESIVLB-UHFFFAOYSA-N CCCC(S)CCOC(C)=O InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3 3-sulfanylhexyl acetate 176.28 518810 BXGC0010068 5'-Methoxycurcumin C22H22O7 MQJGAHXKAZGEGI-NSLJXJERSA-N COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O InChI=1S/C22H22O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h4-12,25-26H,13H2,1-3H3/b7-4+,8-5+ (1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 398.41 10250249 BXGC0010069 (+)-Lyoniresinol 9'-glucoside C28H38O13 PQQRNPDHSJDAGV-UHFFFAOYSA-N COC1=CC2=C(C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3 2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 582.59 14521083 BXGC0010070 Cinnamoside C24H38O12 WGFLJEFKPRMWSU-UHFFFAOYSA-N CC(=O)C=C=C1C(C)(C)CC(CC1(C)O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C24H38O12/c1-12(26)5-6-15-22(2,3)7-13(8-23(15,4)31)35-20-18(29)17(28)16(27)14(36-20)9-33-21-19(30)24(32,10-25)11-34-21/h5,13-14,16-21,25,27-32H,7-11H2,1-4H3 4-(4-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-hydroxy-2,6,6-trimethylcyclohexylidene)but-3-en-2-one 518.55 13909547 BXGC0010071 Samin C13H14O5 DRUQKRWRXOUEGS-UHFFFAOYSA-N OC1OCC2C1COC2C1=CC2=C(OCO2)C=C1 InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2 4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-ol 250.25 12315236 BXGC0010072 Lirioresinol A C22H26O8 KOWMJRJXZMEZLD-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3 4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol 418.44 100067 BXGC0010073 Ramontoside C34H38O16 DDUSFSKGAHCYFG-UHFFFAOYSA-N COC1C(COC(OC2=C3COC(=O)C3=C(C3=CC4=C(OCO4)C=C3)C3=CC(OC)=C(OC)C=C23)C1OC)OC1OC(CO)C(O)C(O)C1O InChI=1S/C34H38O16/c1-40-19-8-15-16(9-20(19)41-2)29(17-11-44-32(39)25(17)24(15)14-5-6-18-21(7-14)47-13-46-18)50-34-31(43-4)30(42-3)23(12-45-34)49-33-28(38)27(37)26(36)22(10-35)48-33/h5-9,22-23,26-28,30-31,33-38H,10-13H2,1-4H3 9-(2H-1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one 702.66 14825498 BXGC0010074 Acoradin C24H32O6 WCERJEZPIONOJU-UHFFFAOYSA-N COC1=CC(OC)=C(C=C1OC)C1C(C)C(C)C1C1=CC(OC)=C(OC)C=C1OC InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3 1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene 416.51 126324 BXGC0010075 7-Hydroxyaustrobailignan 5 C20H22O5 SDXLCXZRXWWAGW-UHFFFAOYSA-N CC(CC1=CC2=C(OCO2)C=C1)C(C)C(O)C1=CC=C2OCOC2=C1 InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3 1,4-bis(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol 342.39 14018332 BXGC0010076 Sesartemin C23H26O8 DHWUVPPRBIJJKS-UHFFFAOYSA-N COC1=C2OCOC2=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3 4-methoxy-6-[4-(3,4,5-trimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole 430.45 3732009 BXGC0010077 Sesaminol C20H18O7 KQRXQIPRDKVZPW-UHFFFAOYSA-N OC1=CC2=C(OCO2)C=C1C1OCC2C1COC2C1=CC2=C(OCO2)C=C1 InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2 6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-ol 370.35 9799500 BXGC0010078 Sambacolignoside C43H54O22 URBPIXMUXQEKHZ-DENHBWNVSA-N COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C)C1CC(=O)OCC1OC(OC23COC(C2COC3C2=CC=C(O)C(OC)=C2)C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,4 methyl (3E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate 922.88 13995443 BXGC0010079 Ssioriside C27H38O12 UTPBCUCEDIRSFI-UHFFFAOYSA-N COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3 2-{4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy}oxane-3,4,5-triol 554.58 14521028 BXGC0010080 Garcilivin A C36H28O10 XYRCPMXSIHHGSO-ZRDIBKRKSA-N CC1=CC(C2=CC(O)=C3C(=O)C4=C(OC3=C2O)C(O)=CC=C4)C(C)(CC1)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3 InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+ 3-{3,6-dimethyl-6-[(E)-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)ethenyl]cyclohex-2-en-1-yl}-1,4,5-trihydroxy-9H-xanthen-9-one 620.6 131752494 BXGC0010081 Garcilivin B C36H28O10 QSAFXQIKPWJREW-VAWYXSNFSA-N CC(C)=CC1CC(C)(OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3 InChI=1S/C36H28O10/c1-16(2)13-18-15-36(3,46-33-19(18)7-8-21-30(43)26-22(37)9-10-24(39)34(26)45-32(21)33)12-11-17-14-25(40)27-29(42)20-5-4-6-23(38)31(20)44-35(27)28(17)41/h4-14,18,37-41H,15H2,1-3H3/b12-11+ 8,11-dihydroxy-2-methyl-4-(2-methylprop-1-en-1-yl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)ethenyl]-2,3,4,7-tetrahydro-1,12-dioxatetraphen-7-one 620.6 131752495 BXGC0010082 Panaquinquecol 2 C17H24O3 UJQVRPFUQYYCTH-UHFFFAOYSA-N CCCCCCCC1OC1C(O)C#CC#CC(O)C=C InChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3 1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol 276.37 14827985 BXGC0010083 Panaquinquecol 4 C17H22O3 ZDTPCVGIYZHVNO-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#CC(=O)C1CO1 InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3 6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one 274.35 10468587 BXGC0010084 (-)-11-Hydroxy-9,15,16-trioxooctadecanoic acid C18H30O6 DRPDZKNSZVIOQR-UHFFFAOYSA-N CCC(=O)C(=O)CCCC(O)CC(=O)CCCCCCCC(O)=O InChI=1S/C18H30O6/c1-2-16(21)17(22)11-8-10-15(20)13-14(19)9-6-4-3-5-7-12-18(23)24/h15,20H,2-13H2,1H3,(H,23,24) 11-hydroxy-9,15,16-trioxooctadecanoic acid 342.43 131752496 BXGC0010085 (R)-2,3-Dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid C10H9NO5 BSACCBRVBZORKX-UHFFFAOYSA-N OC(=O)CC1(O)C(=O)NC2=C1C=C(O)C=C2 InChI=1S/C10H9NO5/c12-5-1-2-7-6(3-5)10(16,4-8(13)14)9(15)11-7/h1-3,12,16H,4H2,(H,11,15)(H,13,14) 2-(3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 223.18 85880351 BXGC0010086 Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid C11H11NO5 YPPHXVJCTQPTBV-UHFFFAOYSA-N COC(=O)CC1(O)C(=O)NC2=C1C=C(O)C=C2 InChI=1S/C11H11NO5/c1-17-9(14)5-11(16)7-4-6(13)2-3-8(7)12-10(11)15/h2-4,13,16H,5H2,1H3,(H,12,15) methyl 2-(3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate 237.21 45782784 BXGC0010087 (E)-Avenanthramide D C16H13NO4 INBHLTYBRKASIZ-YFHOEESVSA-N OC(=O)C1=C(NC(=O)\C=C/C2=CC=C(O)C=C2)C=CC=C1 InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10,18H,(H,17,19)(H,20,21)/b10-7- 2-[(2Z)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid 283.28 15607909 BXGC0010088 Avenanthramide E C17H15NO5 FSKJPXSYWQUVGO-CLFYSBASSA-N COC1=C(O)C=CC(\C=C/C(=O)NC2=C(C=CC=C2)C(O)=O)=C1 InChI=1S/C17H15NO5/c1-23-15-10-11(6-8-14(15)19)7-9-16(20)18-13-5-3-2-4-12(13)17(21)22/h2-10,19H,1H3,(H,18,20)(H,21,22)/b9-7- 2-[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]benzoic acid 313.3 13041878 BXGC0010089 (S)-3-Mercaptohexyl pentanoate C11H22O2S VMHWVDZUYLYJAJ-UHFFFAOYSA-N CCCCC(=O)OCCC(S)CCC InChI=1S/C11H22O2S/c1-3-5-7-11(12)13-9-8-10(14)6-4-2/h10,14H,3-9H2,1-2H3 3-sulfanylhexyl pentanoate 218.36 546093 BXGC0010090 (S)-3-Methylthiohexyl butyrate C11H22O2S CPZRKTMCYSRJPH-UHFFFAOYSA-N CCCC(CCOC(=O)CCC)SC InChI=1S/C11H22O2S/c1-4-6-10(14-3)8-9-13-11(12)7-5-2/h10H,4-9H2,1-3H3 3-(methylsulfanyl)hexyl butanoate 218.36 537755 BXGC0010091 (S)-3-Methylthiohexyl hexanoate C13H26O2S YCHLQQVZMIQEAC-UHFFFAOYSA-N CCCCCC(=O)OCCC(CCC)SC InChI=1S/C13H26O2S/c1-4-6-7-9-13(14)15-11-10-12(16-3)8-5-2/h12H,4-11H2,1-3H3 3-(methylsulfanyl)hexyl hexanoate 246.41 543585 BXGC0010092 3beta,6beta-Dihydroxynortropane C7H13NO2 MVUIPZFMWQBRCM-UHFFFAOYSA-N OC1CC2CC(O)CC1N2 InChI=1S/C7H13NO2/c9-5-1-4-2-7(10)6(3-5)8-4/h4-10H,1-3H2 8-azabicyclo[3.2.1]octane-3,6-diol 143.18 22297531 BXGC0010093 5-Methoxyhinokinin C21H20O7 GDOAQHHMFNQXLJ-UHFFFAOYSA-N COC1=C2OCOC2=CC(CC2C(CC3=CC4=C(OCO4)C=C3)COC2=O)=C1 InChI=1S/C21H20O7/c1-23-18-7-13(8-19-20(18)28-11-27-19)5-15-14(9-24-21(15)22)4-12-2-3-16-17(6-12)26-10-25-16/h2-3,6-8,14-15H,4-5,9-11H2,1H3 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]oxolan-2-one 384.38 14018792 BXGC0010094 Prupaside C27H36O12 GLRJVMYTCIKGGK-UHFFFAOYSA-N COC1=CC(CC2COC(C2COC2OCC(O)C(O)C2O)C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O InChI=1S/C27H36O12/c1-33-18-6-13(7-19(34-2)23(18)30)5-15-10-37-26(14-8-20(35-3)24(31)21(9-14)36-4)16(15)11-38-27-25(32)22(29)17(28)12-39-27/h6-9,15-17,22,25-32H,5,10-12H2,1-4H3 2-{[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy}oxane-3,4,5-triol 552.57 14521034 BXGC0010095 Niazicin A C34H46N2O14S2 IQMSLIJFKLWXRI-UHFFFAOYSA-N COC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1.CO\C(S)=N/CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1 InChI=1S/2C17H23NO7S/c2*1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h2*4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26) 4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate 770.86 BXGC0010096 Niazicin B C17H23NO7S HMXLIRAHSHWREJ-QOYWKHHESA-N CO\C([S-])=[NH+]\CC1=CC=C(O[C@@H]2OC(C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1 InChI=1S/C17H23NO7S/c1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)/t9?,13-,14+,15-,16-/m0/s1 (2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate 385.43 BXGC0010097 Fragransin B2 C22H28O7 CAUANPLJFMVCHO-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 404.45 13870574 BXGC0010098 Avenalumin II C17H13NO3 NODJLUIXDICTEH-KTKRTIGZSA-N COC1=CC=CC(\C=C/C2=NC3=CC=CC=C3C(=O)O2)=C1 InChI=1S/C17H13NO3/c1-20-13-6-4-5-12(11-13)9-10-16-18-15-8-3-2-7-14(15)17(19)21-16/h2-11H,1H3/b10-9- 2-[(Z)-2-(3-methoxyphenyl)ethenyl]-4H-3,1-benzoxazin-4-one 279.29 131752498 BXGC0010099 Avenalumin III C18H13NO3 ASJBOIQMTVOWBG-UJURIKRHSA-N OC1=CC=C(\C=C\C=C/C2=NC3=CC=CC=C3C(=O)O2)C=C1 InChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H/b5-1+,8-4- 2-[(1Z,3E)-4-(4-hydroxyphenyl)buta-1,3-dien-1-yl]-4H-3,1-benzoxazin-4-one 291.3 137199995 BXGC0010100 2-Methyl-6-phytylhydroquinone C27H46O2 GTWCNYRFOZKWTL-XQNSMLJCSA-N CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=CC(O)=CC(C)=C1O InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+ 2-methyl-6-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol 402.65 23724601 BXGC0010101 Carissol C30H50O FSLPMRQHCOLESF-QJYIJPODSA-N [H][C@@]12[C@H](C)[C@@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22?,23?,24-,25-,27+,28-,29+,30+/m0/s1 (3S,6aR,6bS,8aR,11S,12R,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol 426.72 131752025 BXGC0010102 Zeanoside C C16H19NO10 VNIXZLMYLWKZLU-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C2NC(=O)C3(O)CC(O)=O)C(O)C(O)C1O InChI=1S/C16H19NO10/c18-5-8-11(21)12(22)13(23)14(27-8)26-7-3-1-2-6-10(7)17-15(24)16(6,25)4-9(19)20/h1-3,8,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20) 2-(3-hydroxy-2-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-3-yl)acetic acid 385.32 13988324 BXGC0010103 Zeanoside A C16H19NO10 VNIXZLMYLWKZLU-LGKWPGNQSA-N OC[C@H]1O[C@@H](OC2=CC=CC3=C2NC(=O)[C@]3(O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C16H19NO10/c18-5-8-11(21)12(22)13(23)14(27-8)26-7-3-1-2-6-10(7)17-15(24)16(6,25)4-9(19)20/h1-3,8,11-14,18,21-23,25H,4-5H2,(H,17,24)(H,19,20)/t8-,11-,12+,13-,14-,16+/m1/s1 2-(3-hydroxy-2-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-3-yl)acetic acid 385.32 BXGC0010104 N-[2-(1H-Indol-3-yl)ethyl]docosanamide C32H54N2O HAWFHRQOMIMGFR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35) N-[2-(1H-indol-3-yl)ethyl]docosanamide 482.78 10311044 CHEMBL490312 BXGC0010105 4,6-Heptadiyne-1,3-diol C7H8O2 VTFRDZFVCKUXNE-UHFFFAOYSA-N OCCC(O)C#CC#C InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2 hepta-4,6-diyne-1,3-diol 124.14 85627657 BXGC0010106 3-Hydroxy-4,6-heptadiyne-1-yl 1-glucoside C13H18O7 JCEVIZQLLKDJRQ-UHFFFAOYSA-N OCC1OC(OCCC(O)C#CC#C)C(O)C(O)C1O InChI=1S/C13H18O7/c1-2-3-4-8(15)5-6-19-13-12(18)11(17)10(16)9(7-14)20-13/h1,8-18H,5-7H2 2-[(3-hydroxyhepta-4,6-diyn-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 286.28 131752499 BXGC0010107 (E)-10-Hydroxy-2-decene-4,6-diynoic acid C10H10O3 FFWLSJVIZWBSTJ-SOFGYWHQSA-N OCCCC#CC#C\C=C\C(O)=O InChI=1S/C10H10O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,5,7,9H2,(H,12,13)/b8-6+ (2E)-10-hydroxydec-2-en-4,6-diynoic acid 178.18 101411738 BXGC0010108 (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol C20H28O4 VVURZXYIXNNJCG-XNTDXEJSSA-N CC(=O)OCCCCCCCC\C=C\C(O)C#CC#CC(O)C=C InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10+ (9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate 332.43 71307305 BXGC0010109 1-Propenyl 1-(1-propenylthio)propyl disulfide C9H16S3 YFTPKQUIYROJDX-DKBJKEKUSA-N CCC(SS\C=C\C)S\C=C/C InChI=1S/C9H16S3/c1-4-7-10-9(6-3)12-11-8-5-2/h4-5,7-9H,6H2,1-3H3/b7-4-,8-5+ (1E)-1-({1-[(1Z)-prop-1-en-1-ylsulfanyl]propyl}disulfanyl)prop-1-ene 220.42 131752500 BXGC0010110 1-Propenyl 1-(1-propenylsulfinyl)propyl disulfide C9H16OS3 ODTGLDLGRKWIAI-NIQPXEJBSA-N CCC(SS\C=C\C)S(=O)\C=C/C InChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,7-9H,6H2,1-3H3/b7-4+,8-5- (1E)-1-({1-[(1Z)-prop-1-ene-1-sulfinyl]propyl}disulfanyl)prop-1-ene 236.42 88076835 BXGC0010111 Dodecyl acetate C14H28O2 VZWGRQBCURJOMT-UHFFFAOYSA-N CCCCCCCCCCCCOC(C)=O InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3 dodecyl acetate 228.37 8205 CHEMBL2228460 BXGC0010112 (E)-2-Butyl-2-octenal C12H22O LYGMPIZYNJGJKP-BENRWUELSA-N CCCCC\C=C(\CCCC)C=O InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10- (2Z)-2-butyloct-2-enal 182.3 5362697 BXGC0010113 3,3-Dimethyl-1,2-dithiolane C5H10S2 LFHJFWOMFQJUBC-UHFFFAOYSA-N CC1(C)CCSS1 InChI=1S/C5H10S2/c1-5(2)3-4-6-7-5/h3-4H2,1-2H3 3,3-dimethyl-1,2-dithiolane 134.26 6453614 BXGC0010114 Camellioside B C55H86O25 LMZLCIKMDCPHLL-UHFFFAOYSA-N CC(=O)OC1C(O)C(O)C(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(O)C(=O)CC54C)C3(C)C)OC(C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)OC1CO InChI=1S/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24, 6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[5-(acetyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6 1147.26 73816496 BXGC0010115 Camellioside A C53H84O24 VSPSMYBTMQXXMU-UHFFFAOYSA-N CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O InChI=1S/C53H84O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60)25(20-56)72-46)76-44-36(64)33(61)30(58)2 6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5 1105.22 73816495 BXGC0010116 (3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol C28H44O4 XCRHWCBOUDKLGM-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC12C)OO5 InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+ 8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.0?,12.0?,?]nonadec-3-ene-2,16-diol 444.65 131752503 BXGC0010117 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] C48H74O20 KYRYOPAMFZUNMD-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C48H74O20/c1-43(2)25-10-13-47(6)26(45(25,4)12-11-27(43)65-40-34(57)35(33(56)36(67-40)37(58)59)66-38-31(54)28(51)23(50)20-63-38)9-8-21-22-18-44(3,41(60)62-7)14-16-48(22,17-15-46(21,47)5)42(61)68-39-32(55)30(53)29(52)24(19-49)64-39/h8,22-36,38-40,4 3,5-dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-ca 971.09 131752504 BXGC0010118 4-Ethyl-2-methylphenol C9H12O QDQMEHXIUFCIGR-UHFFFAOYSA-N CCC1=CC=C(O)C(C)=C1 InChI=1S/C9H12O/c1-3-8-4-5-9(10)7(2)6-8/h4-6,10H,3H2,1-2H3 4-ethyl-2-methylphenol 136.19 34857 BXGC0010119 3-Ethyl-5-methylphenol C9H12O XTCHLXABLZQNNN-UHFFFAOYSA-N CCC1=CC(O)=CC(C)=C1 InChI=1S/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3 3-ethyl-5-methylphenol 136.19 12775 BXGC0010120 3-Ethyl-4-methylphenol C9H12O BTRPJOHXPQOVLS-UHFFFAOYSA-N CCC1=CC(O)=CC=C1C InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/h4-6,10H,3H2,1-2H3 3-ethyl-4-methylphenol 136.19 80267 BXGC0010121 2-Ethyl-5-methylphenol C9H12O LTRVUFFOMIUCPJ-UHFFFAOYSA-N CCC1=C(O)C=C(C)C=C1 InChI=1S/C9H12O/c1-3-8-5-4-7(2)6-9(8)10/h4-6,10H,3H2,1-2H3 2-ethyl-5-methylphenol 136.19 15523 BXGC0010122 2-Ethyl-4-methylphenol C9H12O AVVVXUXMKWPKAJ-UHFFFAOYSA-N CCC1=C(O)C=CC(C)=C1 InChI=1S/C9H12O/c1-3-8-6-7(2)4-5-9(8)10/h4-6,10H,3H2,1-2H3 2-ethyl-4-methylphenol 136.19 77462 BXGC0010123 Oxyhumulinic acid C15H22O5 QSHUUGSBRMSXKV-UHFFFAOYSA-N CC(C)CC(=O)C1=C(O)C(O)C(O)(CC=C(C)C)C1=O InChI=1S/C15H22O5/c1-8(2)5-6-15(20)13(18)11(12(17)14(15)19)10(16)7-9(3)4/h5,9,14,17,19-20H,6-7H2,1-4H3 3,4,5-trihydroxy-5-(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclopent-2-en-1-one 282.33 BXGC0010124 Methyl oxindole-3-acetate C11H11NO3 OEGSDTIXVSKASM-UHFFFAOYSA-N COC(=O)CC1C(O)=NC2=C1C=CC=C2 InChI=1S/C11H11NO3/c1-15-10(13)6-8-7-4-2-3-5-9(7)12-11(8)14/h2-5,8H,6H2,1H3,(H,12,14) methyl 2-(2-hydroxy-3H-indol-3-yl)acetate 205.21 11287197 CHEMBL3904125 BXGC0010125 Methyl 5-hydroxyoxindole-3-acetate C11H11NO4 PQPVNWBNDOFPBO-UHFFFAOYSA-N COC(=O)CC1C(=O)NC2=CC=C(O)C=C12 InChI=1S/C11H11NO4/c1-16-10(14)5-8-7-4-6(13)2-3-9(7)12-11(8)15/h2-4,8,13H,5H2,1H3,(H,12,15) methyl 2-(5-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate 221.21 71391107 BXGC0010126 Dioxindole-3-acetic acid C10H9NO4 MHLHEINWUCSPTL-UHFFFAOYSA-N OC(=O)CC1(O)C(O)=NC2=CC=CC=C12 InChI=1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13) 2-(2,3-dihydroxy-3H-indol-3-yl)acetic acid 207.18 10488522 BXGC0010127 Methyl dioxindole-3-acetate C11H11NO4 BHWUWPHGCCRYBU-UHFFFAOYSA-N COC(=O)CC1(O)C(=O)NC2=CC=CC=C12 InChI=1S/C11H11NO4/c1-16-9(13)6-11(15)7-4-2-3-5-8(7)12-10(11)14/h2-5,15H,6H2,1H3,(H,12,14) methyl 2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate 221.21 14033762 BXGC0010128 Cistocardin C51H84O24 OJXYLGQQFXELNY-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(1 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6 1081.2 73157303 BXGC0010129 Ginsenoyne C C17H24O3 WNVDKDQMWFSCPI-UHFFFAOYSA-N OC(CCCCCC=C)C(O)CC#CC#CC(O)C=C InChI=1S/C17H24O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3-4,15-20H,1-2,5-7,10,13-14H2 heptadeca-1,16-dien-4,6-diyne-3,9,10-triol 276.37 5317634 BXGC0010130 (S)-17-Hydroxy-9,11,13,15-octadecatetraynoic acid C18H20O3 MTWGWIOCIREVRF-UHFFFAOYSA-N CC(O)C#CC#CC#CC#CCCCCCCCC(O)=O InChI=1S/C18H20O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21) 17-hydroxyoctadeca-9,11,13,15-tetraynoic acid 284.35 4204 CHEMBL453190 BXGC0010131 (Z)-6-Tetradecene-1,3-diyne-5,8-diol C14H20O2 AGXXOOILRXZQTH-QXMHVHEDSA-N CCCCCCC(O)\C=C/C(O)C#CC#C InChI=1S/C14H20O2/c1-3-5-7-8-10-14(16)12-11-13(15)9-6-4-2/h2,11-16H,3,5,7-8,10H2,1H3/b12-11- (6Z)-tetradec-6-en-1,3-diyne-5,8-diol 220.31 129662470 BXGC0010132 Lentialexin C8H8O AGWFAJXETXIOEE-UHFFFAOYSA-N OCCC#CC#CC=C InChI=1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2 oct-7-en-3,5-diyn-1-ol 120.15 15503524 BXGC0010133 3,5,7-Octatriyn-1-ol C8H6O UKLDABCYBVVGHL-UHFFFAOYSA-N OCCC#CC#CC#C InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h1,9H,7-8H2 octa-3,5,7-triyn-1-ol 118.13 85868636 BXGC0010134 Potato carboxypeptidase A inhibitor C12H9ClO3S SPJOZZSIXXJYBT-UHFFFAOYSA-N ClC1=CC=C(OS(=O)(=O)C2=CC=CC=C2)C=C1 InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H 4-chlorophenyl benzenesulfonate 268.71 6636 CHEMBL1495617 BXGC0010135 Cucurbita maxima Trysin inhibitor III C6H2Cl4O2 STOSPPMGXZPHKP-UHFFFAOYSA-N OC1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H tetrachlorobenzene-1,4-diol 247.88 66603 92751 CHEMBL2074639 BXGC0010136 6-Gingesulfonic acid C17H26O6S UGTSZVWDFDIWIG-UHFFFAOYSA-N CCCCCC(CC(=O)CCC1=CC(OC)=C(O)C=C1)S(O)(=O)=O InChI=1S/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22) 1-(4-hydroxy-3-methoxyphenyl)-3-oxodecane-5-sulfonic acid 358.45 126890 BXGC0010137 2-Methyldecane C11H24 CNPVJWYWYZMPDS-UHFFFAOYSA-N CCCCCCCCC(C)C InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3 2-methyldecane 156.31 23415 BXGC0010138 Purothionin AII C26H36N2O9 PVEVXUMVNWSNIG-PDPGNHKXSA-N CCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 (2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate 520.57 245869 50107132 CHEMBL436605 BXGC0010139 Mytilin A C13H20N2O8 WXEQFJUHQIGKNG-OVCLIPMQSA-N COC1=C(CC(O)(CO)C\C1=N/C(CO)C(O)=O)NCC(O)=O InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,14,16-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/b15-8+ 2-{[(1E)-3-[(carboxymethyl)amino]-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino}-3-hydroxypropanoic acid 332.31 BXGC0010140 Fistuloside A C39H62O13 JLHNRUIVXOGFRP-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-26(52-39)13-23-21-7-6-20-12-25(24(41)14-38(20,5)22(21)9-10-37(23,28)4)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-15'-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 738.9 131752505 BXGC0010141 Fistuloside B C45H72O18 HCWNBMHHBWNUPV-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C45H72O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-40-36(54)34(52)31(49)20(3)57-40)38(33(51)29(16-47)60-42)61-41-37(55)35(53)32(50)28(15-46)59-41/h6,18-20,22-42,46-55H,7-17H2 2-{[3-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-15'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 901.04 131752506 BXGC0010142 Hv-NCC-1 C35H42N4O10 INOJDBSSBUQCKE-UHFFFAOYSA-N COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45) 3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic a 678.73 15088501 BXGC0010143 Camellioside C C53H82O23 SKIHUNYUOHGHDD-UHFFFAOYSA-N CC1(C)CCC2=C(C1)C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC3(C)C1(C)CC2=O InChI=1S/C53H82O23/c1-49(2)13-10-21-22(16-49)23-8-9-29-51(5)14-12-30(50(3,4)28(51)11-15-52(29,6)53(23,7)17-24(21)57)72-48-43(76-46-38(65)35(62)32(59)26(19-55)70-46)40(39(66)41(74-48)44(67)68)73-47-42(36(63)33(60)27(20-56)71-47)75-45-37(64)34(61)31(58)25(1 6-[(4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,14,14a,14b-octadecahydropicen-3-yl)oxy]-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-( 1087.2 73816497 BXGC0010144 Fistuloside C C45H72O19 DNDKMGVAVSZIHV-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-36(55)34(53)38(29(16-48)61-40)62-42-37(56)39(32(51)28(15-47)60-42)63-41-35(54)33(52)31(50)27(14-46)59-41/h5,18-19,21-42,46-56H,6-1 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-en-15'-oloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 917.04 131752507 BXGC0010145 3,4-Epoxy-p-menth-1(7)-ene C10H16O ITEDXWDCHPDNGM-UHFFFAOYSA-N CC(C)C12CCC(=C)CC1O2 InChI=1S/C10H16O/c1-7(2)10-5-4-8(3)6-9(10)11-10/h7,9H,3-6H2,1-2H3 4-methylidene-1-(propan-2-yl)-7-oxabicyclo[4.1.0]heptane 152.23 101409164 BXGC0010146 1,3,11(13)-Eudesmatrien-12-oic acid C15H20O2 WUAXEEZNSBQKSA-UHFFFAOYSA-N CC1=CC=CC2(C)CCC(CC12)C(=C)C(O)=O InChI=1S/C15H20O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h4-5,7,12-13H,2,6,8-9H2,1,3H3,(H,16,17) 2-(4a,8-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)prop-2-enoic acid 232.32 131752508 BXGC0010147 15beta,19-ent-Dihydroxy-7-trachylobanone C20H30O3 SSTASBUCOHAYRJ-UHFFFAOYSA-N CC12C3CC4(C1O)C(CC23)C1(C)CCCC(C)(CO)C1CC4=O InChI=1S/C20H30O3/c1-17(10-21)5-4-6-18(2)13(17)8-15(22)20-9-12-11(7-14(18)20)19(12,3)16(20)23/h11-14,16,21,23H,4-10H2,1-3H3 16-hydroxy-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,1?.0?,?.012,1?]hexadecan-2-one 318.45 131752509 BXGC0010148 8beta-Angeloyloxy-15-hydroxy-1alpha,10R-dimethoxy-3-oxo-11(13)-germacren-12,6alpha-olide C22H32O8 LOQBOYSPYWSYGO-KPKJPENVSA-N COC1CC(=O)C(CO)CC2OC(=O)C(=C)C2C(CC1(C)OC)OC(=O)C(\C)=C\C InChI=1S/C22H32O8/c1-7-12(2)20(25)30-17-10-22(4,28-6)18(27-5)9-15(24)14(11-23)8-16-19(17)13(3)21(26)29-16/h7,14,16-19,23H,3,8-11H2,1-2,4-6H3/b12-7+ 10-(hydroxymethyl)-6,7-dimethoxy-6-methyl-3-methylidene-2,9-dioxo-dodecahydrocyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate 424.48 131752510 BXGC0010149 Nepetariaside C16H28O8 NCBSGBLITRBNGW-UHFFFAOYSA-N CC(COC1OC(CO)C(O)C(O)C1O)C1CCC(C)C1C(O)=O InChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22) 2-methyl-5-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)cyclopentane-1-carboxylic acid 348.39 131752511 BXGC0010150 Tangeraxanthin C34H44O2 KQBKJSVYIBRYNQ-KKMFPEKASA-N CC(=O)\C=C\C=C(/C)\C=C\C=C(/C)\C=C/C=C/C(/C)=C/C=C/C(/C)=C\C=C1/C(C)=CC(O)CC1(C)C InChI=1S/C34H44O2/c1-26(16-11-18-28(3)20-13-21-31(6)35)14-9-10-15-27(2)17-12-19-29(4)22-23-33-30(5)24-32(36)25-34(33,7)8/h9-24,32,36H,25H2,1-8H3/b14-9-,15-10+,18-11+,19-12+,21-13+,26-16+,27-17+,28-20+,29-22-,33-23+ (3E,5E,7E,9E,11Z,13E,15E,17E,19Z)-21-[(1Z)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-ylidene]-6,10,15,19-tetramethylhenicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one 484.71 131752512 BXGC0010151 Apo-8'-lycopenal C30H40O AQXFMDSHWVVBIM-CUKPWAEMSA-N CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C=O InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,21-12+,22-13+,26-15+,27-16-,28-19-,29-20+,30-23+ (2E,4E,6Z,8E,10E,12E,14E,16E,18Z)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal 416.64 131752513 BXGC0010152 Semi-beta-carotenone C40H56O2 PDBIWYOLPQXSTF-LXAKRSFRSA-N CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C40H56O2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38(42)40(9,10)30-16-24-36(6)41/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13-,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+ (8E,10E,12E,14E,16E,18E,20Z,22Z,24E)-6,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione 568.87 131752514 BXGC0010153 Apo-10'-violaxanthal C27H36O3 QZOYIQGWDBXSHB-AFMCRXATSA-N C\C(\C=C/C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C27H36O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-18,24,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14- (2Z,4Z,6E,8E,10E,12Z,14E)-15-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal 408.57 131752515 BXGC0010154 5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol C27H38O3 OOJOUQLXWXASLN-TVICGMDOSA-N C\C(\C=C\CO)=C/C=C/C=C(\C)/C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C27H38O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-15,17,23-24,28-29H,16,18-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15- 2-[(2Z,4E,6E,8E,10E,12E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10,12-hexaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 410.59 131752516 BXGC0010155 5,6-Epoxy-5,6-dihydro-10'-apo-b,y-carotene-3,10'-diol C27H38O3 GMQZSQMIENYQEB-AFMCRXATSA-N C\C(\C=C/CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C InChI=1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14- 6-[(1E,3Z,5E,7E,9E,11Z,13Z)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 410.59 131752517 BXGC0010156 Unknown 370 C27H40O3 JPXAXNVNJAVGLE-RNEGWMEASA-N C\C(CC=C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)\C=C1\C(C)(C)CC(O)CC1(C)O InChI=1S/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17- (6Z)-6-[(3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol 412.6 131752518 BXGC0010157 beta-Carotenone C40H56O4 UQKVQNUNGXYNOJ-KQXPAGOKSA-N CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(/C)\C=C\C=C(/C)\C=C/C(=O)C(C)(C)CCCC(C)=O InChI=1S/C40H56O4/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25-,28-26+,31-17-,32-18+,33-21+,34-22+ (8Z,10E,12E,14Z,16Z,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone 600.87 131752519 BXGC0010158 5,8-Epoxy-5,8-dihydro-3-hydroxy-8'-apo-b,y-carotenal C30H40O3 DFTUPAXJLNIGJB-UUVOACAKSA-N C\C(C=O)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C30H40O3/c1-22(14-10-16-24(3)21-31)12-8-9-13-23(2)15-11-17-25(4)27-18-28-29(5,6)19-26(32)20-30(28,7)33-27/h8-18,21,26-27,32H,19-20H2,1-7H3/b9-8+,14-10+,15-11+,22-12+,23-13+,24-16-,25-17- (2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenal 448.64 131752520 BXGC0010159 Naphthoherniarin C22H16O6 MSDIEAZOLJWCBV-UHFFFAOYSA-N COC1=CC(=O)C2=CC(C)=CC(C3=C(OC)C=C4OC(=O)C=CC4=C3)=C2C1=O InChI=1S/C22H16O6/c1-11-6-14(21-15(7-11)16(23)9-19(27-3)22(21)25)13-8-12-4-5-20(24)28-17(12)10-18(13)26-2/h4-10H,1-3H3 2-methoxy-8-(7-methoxy-2-oxo-2H-chromen-6-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione 376.36 363452 BXGC0010160 (R)-Isobyakangelicin 3'-glucoside C23H28O12 IDHOCZIKYQXYFE-UHFFFAOYSA-N COC1=C2OC(=O)C=CC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1OC=C2 InChI=1S/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-18-10-4-5-14(26)34-20(10)21(30-3)19-11(18)6-7-31-19/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3 4-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-9-methoxy-7H-furo[3,2-g]chromen-7-one 496.46 131752521 BXGC0010161 Celereoin C14H14O5 WCBFKVBQHXJRCX-UHFFFAOYSA-N CC(C)(O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O InChI=1S/C14H14O5/c1-14(2,17)11-5-8-10(18-11)6-9-7(13(8)16)3-4-12(15)19-9/h3-4,6,11,16-17H,5H2,1-2H3 4-hydroxy-2-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 262.26 5315768 BXGC0010162 Celereoside C20H24O10 JMWIRXQFQXREAB-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2O InChI=1S/C20H24O10/c1-20(2,30-19-18(26)17(25)16(24)12(7-21)29-19)13-5-9-11(27-13)6-10-8(15(9)23)3-4-14(22)28-10/h3-4,6,12-13,16-19,21,23-26H,5,7H2,1-2H3 4-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 424.4 73989751 BXGC0010163 Pyranomammea B C22H28O6 IWAUBOJXTGEZNN-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC InChI=1S/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3 5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one 388.45 131752522 BXGC0010164 trans-Grandmarin C15H16O6 RRUHFAXVNXSPNG-UHFFFAOYSA-N COC1=CC2=C(C(O)C(O)C(C)(C)O2)C2=C1C=CC(=O)O2 InChI=1S/C15H16O6/c1-15(2)14(18)12(17)11-9(21-15)6-8(19-3)7-4-5-10(16)20-13(7)11/h4-6,12,14,17-18H,1-3H3 13,14-dihydroxy-8-methoxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),5,8-tetraen-4-one 292.28 14213970 BXGC0010165 trans-O-Methylgrandmarin C16H18O6 NACAFQOYZHTCHZ-UHFFFAOYSA-N COC1C(O)C(C)(C)OC2=C1C1=C(C=CC(=O)O1)C(OC)=C2 InChI=1S/C16H18O6/c1-16(2)15(18)14(20-4)12-10(22-16)7-9(19-3)8-5-6-11(17)21-13(8)12/h5-7,14-15,18H,1-4H3 13-hydroxy-8,14-dimethoxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),5,8-tetraen-4-one 306.31 14429496 BXGC0010166 trans-Grandmarin isovalerate C20H24O7 KULKFALUVSLOHX-UHFFFAOYSA-N COC1=CC2=C(C(O)C(OC(=O)CC(C)C)C(C)(C)O2)C2=C1C=CC(=O)O2 InChI=1S/C20H24O7/c1-10(2)8-15(22)26-19-17(23)16-13(27-20(19,3)4)9-12(24-5)11-6-7-14(21)25-18(11)16/h6-7,9-10,17,19,23H,8H2,1-5H3 14-hydroxy-8-methoxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),5,8-tetraen-13-yl 3-methylbutanoate 376.4 14213973 BXGC0010167 Kinocoumarin C24H28O4 OPQNNWVPHFUNEH-UHFFFAOYSA-N CC(C)(C=C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C(=C2)C(C)(C)C=C InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-19(26)14-11-12-17(25)27-20(14)18(23(5,6)10-2)21(15)28-24(16,7)8/h9-13,26H,1-2H2,3-8H3 5-hydroxy-8,8-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one 380.48 14213975 BXGC0010168 Casegravol isovalerate C20H24O6 FPSUCNLAFSYJJZ-MDZDMXLPSA-N COC1=C(\C=C\C(C)(O)COC(=O)CC(C)C)C2=C(C=CC(=O)O2)C=C1 InChI=1S/C20H24O6/c1-13(2)11-18(22)25-12-20(3,23)10-9-15-16(24-4)7-5-14-6-8-17(21)26-19(14)15/h5-10,13,23H,11-12H2,1-4H3/b10-9+ (3E)-2-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-3-en-1-yl 3-methylbutanoate 360.4 14429495 BXGC0010169 Necatorine C15H8N2O3 WNQBVKOXDIYRFH-UHFFFAOYSA-N OC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N2 InChI=1S/C15H8N2O3/c18-11-7-12-9(5-6-13(19)20-12)15-14(11)8-3-1-2-4-10(8)16-17-15/h1-7,18H 9-hydroxy-6-oxa-17,18-diazatetracyclo[8.8.0.02,?.011,1?]octadeca-1(10),2(7),3,8,11,13,15,17-octaen-5-one 264.24 135554414 BXGC0010170 Kamolonol C24H30O5 XYUJBOZUFFMPGO-UHFFFAOYSA-N CC1CC(O)C2(C)C(C)C(=O)CCC2C1(C)COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H30O5/c1-14-11-21(26)24(4)15(2)18(25)8-9-20(24)23(14,3)13-28-17-7-5-16-6-10-22(27)29-19(16)12-17/h5-7,10,12,14-15,20-21,26H,8-9,11,13H2,1-4H3 7-[(4-hydroxy-1,2,4a,5-tetramethyl-6-oxo-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one 398.49 75225113 BXGC0010171 Smyrindioloside C20H24O10 KLPNFWKZLQAVTH-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1OC2=C(C=C3C=CC(=O)OC3=C2)C1O InChI=1S/C20H24O10/c1-20(2,30-19-17(26)16(25)15(24)12(7-21)29-19)18-14(23)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3 3-hydroxy-2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 424.4 73834427 BXGC0010172 (1'x,2S)-2-(1,2-Dihydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one 2'-glucoside C20H24O10 LCIXUGGPLIEEGU-UHFFFAOYSA-N CC(O)(COC1OC(CO)C(O)C(O)C1O)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2 InChI=1S/C20H24O10/c1-20(26,8-27-19-18(25)17(24)16(23)13(7-21)30-19)14-5-10-4-9-2-3-15(22)29-11(9)6-12(10)28-14/h2-4,6,13-14,16-19,21,23-26H,5,7-8H2,1H3 2-(2-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 424.4 131752523 BXGC0010173 (R)-Apiumetin glucoside C20H22O9 VPAPSBNFWBXZLU-UHFFFAOYSA-N CC(=C)C1CC2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C1OC(=O)C=CC1=C2 InChI=1S/C20H22O9/c1-8(2)11-6-10-5-9-3-4-13(22)28-17(9)19(18(10)26-11)29-20-16(25)15(24)14(23)12(7-21)27-20/h3-5,11-12,14-16,20-21,23-25H,1,6-7H2,2H3 2-(prop-1-en-2-yl)-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,7H-furo[3,2-g]chromen-7-one 406.38 14033997 BXGC0010174 Apiumoside C29H30O12 PUPQENMYBCRTJC-WEVVVXLNSA-N CC(C)(OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2 InChI=1S/C29H30O12/c1-29(2,19-12-16-11-15-6-10-21(32)40-26(15)25(36)27(16)39-19)41-28-24(35)23(34)22(33)18(38-28)13-37-20(31)9-5-14-3-7-17(30)8-4-14/h3-11,18-19,22-24,28,30,33-36H,12-13H2,1-2H3/b9-5+ {3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 570.54 131752524 BXGC0010175 (R)-Rutaretin 1'-(6''-sinapoylglucoside) C31H34O14 IVHSSCUMYDHEGB-FNORWQNLSA-N COC1=CC(\C=C\C(=O)OCC2OC(OC(C)(C)C3CC4=C(O3)C(O)=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+ {3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 630.59 14033991 BXGC0010176 (3'x,5'a,9'x,10'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone C24H28O5 HIQLOIOGTRDMIW-UHFFFAOYSA-N CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3 7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one 396.48 3725594 BXGC0010177 (3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone C24H28O4 CKZQOSCRZFMJSZ-UHFFFAOYSA-N CC1=CC(=O)C2C(C)(C)CCCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H28O4/c1-15-12-19(25)22-23(2,3)10-5-11-24(22,4)18(15)14-27-17-8-6-16-7-9-21(26)28-20(16)13-17/h6-9,12-13,18,22H,5,10-11,14H2,1-4H3 7-[(2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one 380.48 131752525 BXGC0010178 Ethylsuberenol C17H20O4 BAIKIOHEOXKBCN-CMDGGOBGSA-N CCOC(C)(C)\C=C\C1=CC2=C(OC(=O)C=C2)C=C1OC InChI=1S/C17H20O4/c1-5-20-17(2,3)9-8-13-10-12-6-7-16(18)21-15(12)11-14(13)19-4/h6-11H,5H2,1-4H3/b9-8+ 6-[(1E)-3-ethoxy-3-methylbut-1-en-1-yl]-7-methoxy-2H-chromen-2-one 288.34 15081626 BXGC0010179 8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one C10H6O4 OZRUEXJYRHKIJC-UHFFFAOYSA-N O=C1OC2=C(C=CC3=C2OCO3)C=C1 InChI=1S/C10H6O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1-4H,5H2 2H,8H-[1,3]dioxolo[4,5-h]chromen-8-one 190.15 13704003 CHEMBL611651 BXGC0010180 9-Hydroxy-4-methoxypsoralen 9-glucoside C18H18O10 BPZBSASYSWKXFS-UHFFFAOYSA-N COC1=C2C=CC(=O)OC2=C(OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2 InChI=1S/C18H18O10/c1-24-14-7-2-3-10(20)27-16(7)17(15-8(14)4-5-25-15)28-18-13(23)12(22)11(21)9(6-19)26-18/h2-5,9,11-13,18-19,21-23H,6H2,1H3 4-methoxy-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one 394.33 14034001 BXGC0010181 (5a,6a,8a,11a)-8-Hydroxy-2-oxo-1(10),3-guaiadien-12,6-olide-15-al 8-(4-hydroxyphenylacetate) C23H22O7 CICWEHOIACOOIN-UHFFFAOYSA-N CC1C2C(OC1=O)C1C(C=O)=CC(=O)C1=C(C)CC2OC(=O)CC1=CC=C(O)C=C1 InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9-10,12,17,20-22,25H,7-8H2,1-2H3 9-formyl-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate 410.42 131752526 BXGC0010182 Notoginsenoside T1 C36H60O10 OUICDHFBMJCDTL-GHRIWEEISA-N C\C(=C/C(O)C1OC1(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H60O10/c1-17(13-20(39)30-33(4,5)46-30)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)44-31-28(43)27(42)26(41)22(16-37)45-31/h13,18-31,37-43H,9-12,14-16H2,1-8H3/b17-13+ 2-({14-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 652.86 131752527 BXGC0010183 Notoginsenoside T2 C37H62O10 UWWGFPDRXDYTKI-NBVRZTHBSA-N COC(\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O)C1OC1(C)C InChI=1S/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3/b18-14+ 2-({14-[(2E)-4-(3,3-dimethyloxiran-2-yl)-4-methoxybut-2-en-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 666.88 131752528 BXGC0010184 Notoginsenoside R10 C30H50O9 MFXYPCMYAZAZDX-UHFFFAOYSA-N CC(=O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C30H50O9/c1-14(32)15-7-10-29(5)21(15)16(33)11-19-28(4)9-8-20(34)27(2,3)25(28)17(12-30(19,29)6)38-26-24(37)23(36)22(35)18(13-31)39-26/h15-26,31,33-37H,7-13H2,1-6H3 1-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)ethan-1-one 554.71 131752529 BXGC0010185 (4S,8R)-8,9-Dihydroxy-p-menth-1(6)-en-2-one C10H16O3 AOKPDATZUBLDMG-UHFFFAOYSA-N CC1=CCC(CC1=O)C(C)(O)CO InChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one 184.24 73120805 BXGC0010186 (1alpha,2alpha,4betaH,6alpha,8R)-p-Menthane-2,6,8,9-tetrol C10H20O4 NKYSPMJOKCOMFJ-UHFFFAOYSA-N CC1C(O)CC(CC1O)C(C)(O)CO InChI=1S/C10H20O4/c1-6-8(12)3-7(4-9(6)13)10(2,14)5-11/h6-9,11-14H,3-5H2,1-2H3 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexane-1,3-diol 204.26 85290815 BXGC0010187 Tuberoside C34H56O8 OHZYISZWOVEBCJ-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+ 2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 592.8 131752530 BXGC0010188 (1S,2R,4R)-p-Menth-8-ene-2,10-diol 2-glucoside C16H28O7 QWBJNLICFDXNJB-UHFFFAOYSA-N CC1CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(=C)CO InChI=1S/C16H28O7/c1-8-3-4-10(9(2)6-17)5-11(8)22-16-15(21)14(20)13(19)12(7-18)23-16/h8,10-21H,2-7H2,1H3 2-(hydroxymethyl)-6-{[5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy}oxane-3,4,5-triol 332.39 85370697 BXGC0010189 (4S,6R)-p-Mentha-1,8-diene-6,7-diol 7-glucoside C16H26O7 FOPFIQVPEVWICE-UHFFFAOYSA-N CC(=C)C1CC=C(COC2OC(CO)C(O)C(O)C2O)C(O)C1 InChI=1S/C16H26O7/c1-8(2)9-3-4-10(11(18)5-9)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h4,9,11-21H,1,3,5-7H2,2H3 2-{[6-hydroxy-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 330.37 85382765 BXGC0010190 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen C22H24O5 OQHQALGVQDTJDN-XNTDXEJSSA-N COC1=C2OC(=O)C=CC2=C(OC\C=C(/C)CCC=C(C)C)C2=C1OC=C2 InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+ 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-9-methoxy-7H-furo[3,2-g]chromen-7-one 368.42 6440422 50361388 CHEMBL1934195 BXGC0010191 (R)-Heraclenol 2'-(3-methyl-2-butenoate) C21H22O7 YFMSPAAEUUQLDI-UHFFFAOYSA-N CC(C)=CC(=O)OC(COC1=C2OC(=O)C=CC2=CC2=C1OC=C2)C(C)(C)O InChI=1S/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3 3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbut-2-enoate 386.4 78173139 BXGC0010192 (R)-Heraclenol 2'-(3-methylbutanoate) C21H24O7 AEXJMQYVIPHZDJ-UHFFFAOYSA-N CC(C)CC(=O)OC(COC1=C2OC(=O)C=CC2=CC2=C1OC=C2)C(C)(C)O InChI=1S/C21H24O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-8,10,12,15,24H,9,11H2,1-4H3 3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 3-methylbutanoate 388.41 56776191 BXGC0010193 (S)-Neomammein C22H28O5 FSOGIJPGPZWNGO-UHFFFAOYSA-N CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)C(C)CC InChI=1S/C22H28O5/c1-6-8-14-11-16(23)27-22-17(14)20(25)15(10-9-12(3)4)21(26)18(22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3 5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-4-propyl-2H-chromen-2-one 372.45 10339247 CHEMBL477528 BXGC0010194 (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin C38H46O8 GHUBHRMKAZWBIH-IPXVTYHMSA-N CC(C)=CCC\C(C)=C\COC1=CC=C(\C=C\C(=O)OC(CC\C(C)=C\COC2=CC=C3C=CC(=O)OC3=C2)C(C)(C)O)C(O)=C1 InChI=1S/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3/b18-13+,27-20+,28-21+ (6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxo-2H-chromen-7-yl)oxy]oct-6-en-3-yl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-hydroxyphenyl)prop-2-enoate 630.77 131752531 BXGC0010195 Triphasiol C19H24O6 DMSHDRKZHASQRO-UHFFFAOYSA-N CC(C)C(=O)CC1=C(OCC(O)C(C)(C)O)C=CC2=C1OC(=O)C=C2 InChI=1S/C19H24O6/c1-11(2)14(20)9-13-15(24-10-16(21)19(3,4)23)7-5-12-6-8-17(22)25-18(12)13/h5-8,11,16,21,23H,9-10H2,1-4H3 7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one 348.39 157953 BXGC0010196 7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one C19H22O4 OWAQHJLCKMIPKB-GXDHUFHOSA-N C\C(CCC(O)C(C)=C)=C/COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3/b14-10+ 7-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-2H-chromen-2-one 314.38 13965524 CHEMBL4162879 BXGC0010197 Pectachol C26H34O6 QISGCNZPAGFKFT-UHFFFAOYSA-N COC1=C(OCC2C(=C)CCC3C(C)(C)C(O)CCC23C)C(OC)=C2OC(=O)C=CC2=C1 InChI=1S/C26H34O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h8,10,13,17,19-20,27H,1,7,9,11-12,14H2,2-6H3 7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methoxy]-6,8-dimethoxy-2H-chromen-2-one 442.54 78178168 BXGC0010198 (3'a,5'a,9'x,10'b)-O-(3-Hydroxy-7-drimen-11-yl)umbelliferone C24H30O4 MCTDXPDDZLFJHR-UHFFFAOYSA-N CC1=CCC2C(C)(C)C(O)CCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1 InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3 7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one 382.49 3693531 BXGC0010199 4-[(6,7-Dihydroxy-3,7-dimethyl-2-octenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one C21H24O6 IXZUPBUEKFXTSD-JYRVWZFOSA-N C\C(CCC(O)C(C)(C)O)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2 InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8- 4-{[(2Z)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one 372.42 131752532 BXGC0010200 Epoxybergamottin C21H22O5 OOKSPQLCQUBEKU-JYRVWZFOSA-N C\C(CCC1OC1(C)C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2 InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8- 4-{[(2Z)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one 354.4 131752533 BXGC0010201 (R)-Byakangelicinn 2'-(3-methylbutanoate) C22H26O8 BMKRDVAEOSDNPJ-UHFFFAOYSA-N COC1=C2C=CC(=O)OC2=C(OCC(OC(=O)CC(C)C)C(C)(C)O)C2=C1C=CO2 InChI=1S/C22H26O8/c1-12(2)10-17(24)29-15(22(3,4)25)11-28-21-19-14(8-9-27-19)18(26-5)13-6-7-16(23)30-20(13)21/h6-9,12,15,25H,10-11H2,1-5H3 3-hydroxy-1-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoate 418.44 53495985 BXGC0010202 (R)-Byakangelicin 3'-glucoside C23H28O12 CVNASKZTCXDBBE-UHFFFAOYSA-N COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)OC2OC(CO)C(O)C(O)C2O)C2=C1C=CO2 InChI=1S/C23H28O12/c1-23(2,35-22-17(29)16(28)15(27)12(8-24)33-22)13(25)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(26)34-20(10)21/h4-7,12-13,15-17,22,24-25,27-29H,8-9H2,1-3H3 9-(2-hydroxy-3-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one 496.46 131752534 BXGC0010203 (R)-Byakangelicin 2'-glucoside C23H28O12 STMLLOJFOZJAEK-UHFFFAOYSA-N COC1=C2C=CC(=O)OC2=C(OCC(OC2OC(CO)C(O)C(O)C2O)C(C)(C)O)C2=C1C=CO2 InChI=1S/C23H28O12/c1-23(2,29)13(34-22-17(28)16(27)15(26)12(8-24)33-22)9-32-21-19-11(6-7-31-19)18(30-3)10-4-5-14(25)35-20(10)21/h4-7,12-13,15-17,22,24,26-29H,8-9H2,1-3H3 9-(3-hydroxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one 496.46 131752535 BXGC0010204 exo-Dehydrochalepin C19H20O3 VSCRFQYWCSFUIR-UHFFFAOYSA-N CC(=C)C1CC2=CC3=C(OC(=O)C(=C3)C(C)(C)C=C)C=C2O1 InChI=1S/C19H20O3/c1-6-19(4,5)14-8-12-7-13-9-15(11(2)3)21-16(13)10-17(12)22-18(14)20/h6-8,10,15H,1-2,9H2,3-5H3 6-(2-methylbut-3-en-2-yl)-2-(prop-1-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one 296.36 14135678 BXGC0010205 Hoduloside III C47H76O17 WLTXBTSNYDYARD-UHFFFAOYSA-N CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C47H76O17/c1-21(2)15-23-16-45(8,56)38-24-9-10-28-43(6)13-12-29(42(4,5)27(43)11-14-44(28,7)46(24)19-47(38,64-23)58-20-46)61-41-37(63-39-34(54)32(52)30(50)22(3)59-39)36(25(49)18-57-41)62-40-35(55)33(53)31(51)26(17-48)60-40/h15,22-41,48-56H,9-14,16- 2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?.01?,2?]tricosan-7-yl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 913.1 73156986 BXGC0010206 Hoduloside IV C47H76O18 DFFIGKBKMNZWMC-UHFFFAOYSA-N CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C33COC2(C3)O1 InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)59-20-46)62-41-37(64-40-35(56)33(54)31(52)26(17-49)61-40)36(24(50)18-58-41)63-39-34(55)32(53)30(51)25(16-48)60-39/h14,22-41,48-57H,8-13, 2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?.01?,2?]tricosan-7-yl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 929.1 85137972 BXGC0010207 Hoduloside V C48H78O18 KACKPLBDQGQNSX-UHFFFAOYSA-N CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O18/c1-21(2)15-23-16-46(8,58)39-24-9-10-28-44(6)13-12-29(43(4,5)27(44)11-14-45(28,7)47(24)19-48(39,66-23)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)26(18-50)62-42)64-41-36(57)34(55)31(52)25(17-49)61-41/h15,22-42,49-58H,9- 2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?.01?,2?]tricosan-7-yl]oxy}-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4 943.12 73204031 BXGC0010208 Lactariamide B C37H71NO4 SFUUTBQJLKKRBN-ZLUXHSFOSA-N CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCCC InChI=1S/C37H71NO4/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-36(41)37(42)38-34(32-39)35(40)30-27-23-25-29-33(3)28-24-21-19-11-9-7-5-2/h27,29-30,34-36,39-41H,4-26,28,31-32H2,1-3H3,(H,38,42)/b30-27+,33-29+/t34-,35+,36+/m0/s1 N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyoctadecanamide 593.96 BXGC0010209 beta-Citraurin epoxide C30H40O3 TUSQPOXZYYVVMH-STNACPSUSA-N C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+ (2E,4E,6E,8E,10E,12E,14Z,16E)-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal 448.64 131752538 BXGC0010210 Physalin N C28H30O10 NYNVPVLQKXUEJM-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(C(O)C=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5 InChI=1S/C28H30O10/c1-23-10-17-25(3)28-19(23)20(31)27(38-28,35-11-14(23)21(32)36-17)18-13(7-8-26(28,34)22(33)37-25)24(2)12(9-15(18)29)5-4-6-16(24)30/h4,6,9,13-15,17-19,29,34H,5,7-8,10-11H2,1-3H3 5,16-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacosa-11,14-diene-4,10,22,29-tetrone 526.53 131752539 BXGC0010211 Physalin O C28H32O10 QFAOFAWTSOFSQA-UHFFFAOYSA-N CC1C(=O)OC2CC1(C)C1C(=O)C3(O)OC11C2(C)OC(=O)C1(O)CCC1C3C(O)C=C2CC=CC(=O)C12C InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3 5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,?.03,1?.03,21.0?,1?.0?,1?]heptacosa-8,11-diene-13,19,24,27-tetrone 528.55 495589 BXGC0010212 Camelinin C12H23NOS2 BULCNSNGNSSTBP-UHFFFAOYSA-N CS(=O)CCCCCCCCCCN=C=S InChI=1S/C12H23NOS2/c1-16(14)11-9-7-5-3-2-4-6-8-10-13-12-15/h2-11H2,1H3 1-isothiocyanato-10-methanesulfinyldecane 261.45 9856525 BXGC0010213 Afrormosin 7-(6-malonylglucoside) C26H26O13 HOWDEROVXAADRI-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=C(OC)C=C2C1=O InChI=1S/C26H26O13/c1-34-13-5-3-12(4-6-13)15-10-36-16-8-18(17(35-2)7-14(16)22(15)30)38-26-25(33)24(32)23(31)19(39-26)11-37-21(29)9-20(27)28/h3-8,10,19,23-26,31-33H,9,11H2,1-2H3,(H,27,28) 3-oxo-3-[(3,4,5-trihydroxy-6-{[6-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 546.48 25203699 BXGC0010214 3-O-Methylniveusin A C21H28O8 MEJPFLKDAHVOFR-OLIGCOFLSA-N COC12CC(O)C(C)(CC(OC(=O)C(\C)=C/C)C3C(OC(=O)C3=C)\C=C1\CO)O2 InChI=1S/C21H28O8/c1-6-11(2)18(24)28-15-8-20(4)16(23)9-21(26-5,29-20)13(10-22)7-14-17(15)12(3)19(25)27-14/h6-7,14-17,22-23H,3,8-10H2,1-2,4-5H3/b11-6-,13-7- (2Z)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate 408.44 131752540 BXGC0010215 Hydroxysintaxanthin 5,6-epoxide C31H42O3 HPOMATRGLHSHPK-MBEKKZSISA-N CC(=O)C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C InChI=1S/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-31-29(6,7)21-28(33)22-30(31,8)34-31/h9-20,28,33H,21-22H2,1-8H3/b10-9-,15-11+,17-12+,20-19+,23-13+,24-14+,25-16-,26-18+ (3E,5E,7E,9Z,11E,13E,15Z,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one 462.66 131752541 BXGC0010216 Sudachiin B C30H34O17 PXSCZWOHLUQPMV-UHFFFAOYSA-N COC1=C(OC2OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C30H34O17/c1-30(39,11-43-12-31)9-19(33)44-10-18-21(34)23(36)24(37)29(47-18)46-15-6-5-13(7-17(15)40-2)16-8-14(32)20-22(35)27(41-3)25(38)28(42-4)26(20)45-16/h5-8,12,18,21,23-24,29,34-39H,9-11H2,1-4H3 {6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate 666.58 131752542 BXGC0010217 Sudachiin C C30H34O17 CHERSZWRLITUDE-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC3OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C3O)C(OC)=C2O1 InChI=1S/C30H34O17/c1-30(39,11-43-12-31)9-19(34)44-10-18-21(35)23(37)24(38)29(46-18)47-28-26(41-3)22(36)20-15(33)8-16(45-25(20)27(28)42-4)13-5-6-14(32)17(7-13)40-2/h5-8,12,18,21,23-24,29,32,35-39H,9-11H2,1-4H3 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate 666.58 131752543 BXGC0010218 7',8'-Dihydro-8'-hydroxyreticulataxanthin C33H46O3 IMAVGDVEEYAALY-MGHOLWCTSA-N CC(=O)CC(O)C(\C)=C\C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C33H46O3/c1-24(13-9-10-14-25(2)17-12-18-27(4)32(36)22-29(6)34)15-11-16-26(3)19-20-31-28(5)21-30(35)23-33(31,7)8/h9-20,30,32,35-36H,21-23H2,1-8H3/b10-9+,15-11+,17-12-,20-19+,24-13-,25-14+,26-16-,27-18+ (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one 490.72 131752545 BXGC0010219 Capsorubinidione C40H52O4 YOYRSOYUXNJBMN-SBFVYLSTSA-N C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C/C=C(\C)/C=C\C(=O)C1(C)CC(=O)CC1(C)C InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20- (2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione 596.84 131752546 BXGC0010220 Stachyoside A C21H34O15 FQUORBSJLORVQE-UHFFFAOYSA-N CC1(O)CC(O)C2(O)C=COC(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C12 InChI=1S/C21H34O15/c1-20(30)4-9(23)21(31)2-3-32-19(16(20)21)36-18-15(29)13(27)11(25)8(35-18)6-33-17-14(28)12(26)10(24)7(5-22)34-17/h2-3,7-19,22-31H,4-6H2,1H3 2-({4a,5,7-trihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl}oxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 526.49 14704876 BXGC0010221 (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene C40H62 OVSVTCFNLSGAMM-VMQMSJBHSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15-,35-21-,36-22-,37-27+,38-28+,39-29+,40-30+ (6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene 542.92 131752548 BXGC0010222 Pentyl acetate C7H14O2 PGMYKACGEOXYJE-UHFFFAOYSA-N CCCCCOC(C)=O InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 pentyl acetate 130.18 12348 CHEMBL47769 BXGC0010223 N-gamma-Glutamyl-S-propylcysteine C11H20N2O5S MTFUIXBAXHURMH-UHFFFAOYSA-N CCCSCC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C11H20N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h7-8H,2-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18) 2-amino-4-{[1-carboxy-2-(propylsulfanyl)ethyl]carbamoyl}butanoic acid 292.35 21201348 BXGC0010224 Demethylbatatasin IV C14H14O3 QNLYZTMYRVYPMN-UHFFFAOYSA-N OC1=CC(CCC2=CC=CC=C2O)=CC(O)=C1 InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2 5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol 230.26 442699 64584 CHEMBL474628 BXGC0010225 Chrysophanein C21H20O9 WMMOMSNMMDMSRB-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(CO)C(O)C(O)C1O)C2=O InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3 1-hydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 416.38 4483734 BXGC0010226 Procyanidin B3 7-glucoside C36H36O17 JQKHCULJNVYRGT-XOLODHEFSA-N OC[C@H]1O[C@@H](OC2=CC(O)=C3[C@H]([C@H](O)[C@H](OC3=C2)C2=CC=C(O)C(O)=C2)C2=C3O[C@@H]([C@@H](O)CC3=C(O)C=C2O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)50-14-7-21(43)26-24(8-14)51-34(13-2-4-17(39)20(42)6-13)30(47)28(26)27-22(44)10-18(40)15-9-23(45)33(53-35(15)27)12-1-3-16(38)19(41)5-12/h1-8,10,23,25,28-34,36-49H,9,11H2/t23-,25+,28-,29+,30-,31-,32+,3 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 740.66 21636071 BXGC0010227 Etrogol C13H18O2 IBVFUNAQXWFZQB-UHFFFAOYSA-N CC(C)=CCOC1=CC=C(CCO)C=C1 InChI=1S/C13H18O2/c1-11(2)8-10-15-13-5-3-12(4-6-13)7-9-14/h3-6,8,14H,7,9-10H2,1-2H3 2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethan-1-ol 206.28 10398072 CHEMBL451598 BXGC0010228 N-Carboxyacetyl-D-phenylalanine C12H13NO5 IHAMOIOWKITHQZ-UHFFFAOYSA-N OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(O)=O InChI=1S/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18) 2-(2-carboxyacetamido)-3-phenylpropanoic acid 251.24 21257164 BXGC0010229 Gossypetin 8-glucuronide 3-glucoside C27H28O19 YGWFDAMCHDILHX-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3OC3OC(C(O)C(O)C3O)C(O)=O)C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H28O19/c28-5-11-13(33)15(35)18(38)26(42-11)45-23-14(34)12-9(31)4-10(32)21(22(12)43-20(23)6-1-2-7(29)8(30)3-6)44-27-19(39)16(36)17(37)24(46-27)25(40)41/h1-4,11,13,15-19,24,26-33,35-39H,5H2,(H,40,41) 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 656.5 14887602 BXGC0010230 2,4-Undecadiene-8,10-diynoic acid isobutylamide C15H19NO PSAKYIJFKFCZFO-XAZJVICWSA-N CC(C)CNC(=O)\C=C\C=C/CCC#CC#C InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17)/b10-9-,12-11+ (2E,4Z)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide 229.32 15609884 BXGC0010231 Ginsenoyne A C17H22O2 FTXZFRIHQNXZNH-UHFFFAOYSA-N OC(C=C)C#CC#CCC1OC1CCCCCC=C InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2 8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-ol 258.36 5317632 BXGC0010232 (2S,3'S)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acid C9H14N2O5 IAWKAVWGVXBNLH-UHFFFAOYSA-N NC(CCN1C(CCC1=O)C(O)=O)C(O)=O InChI=1S/C9H14N2O5/c10-5(8(13)14)3-4-11-6(9(15)16)1-2-7(11)12/h5-6H,1-4,10H2,(H,13,14)(H,15,16) 1-(3-amino-3-carboxypropyl)-5-oxopyrrolidine-2-carboxylic acid 230.22 14101166 BXGC0010233 L-Acetopine C8H16N4O4 LJNDQMBPIQGDNB-UHFFFAOYSA-N NC(=N)NCCCC(NCC(O)=O)C(O)=O InChI=1S/C8H16N4O4/c9-8(10)11-3-1-2-5(7(15)16)12-4-6(13)14/h5,12H,1-4H2,(H,13,14)(H,15,16)(H4,9,10,11) 5-carbamimidamido-2-[(carboxymethyl)amino]pentanoic acid 232.24 22675590 BXGC0010234 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[arabinosyl-(1->3)-glucuronide] C48H74O21 TUWSRZTXXLFKKO-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C48H74O21/c1-43(41(61)63-6)13-15-48(42(62)69-39-32(56)30(54)29(53)24(18-49)65-39)16-14-46(4)21(22(48)17-43)7-8-26-44(2)11-10-27(45(3,20-50)25(44)9-12-47(26,46)5)66-40-34(58)35(33(57)36(68-40)37(59)60)67-38-31(55)28(52)23(51)19-64-38/h7,22-36,38-4 3,5-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2- 987.09 131752550 BXGC0010235 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside] C54H86O25 AYZUQIMPXXZWAI-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-39(67)36(64)33(61)27(19-56)74-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)76-46-42(37(65)34(62)28(20-57)75-46)78-43-40(68)41(25(59)21-72-43)77-44-38(66)35(63)3 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-({3-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a 1135.25 131752551 BXGC0010236 Camellioside D C54H88O24 LCUYLFDTSIUOCT-UHFFFAOYSA-N CC1(C)CCC2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1 InChI=1S/C54H88O24/c1-49(2)14-15-54(21-58)23(16-49)22-8-9-28-51(5)12-11-30(50(3,4)27(51)10-13-52(28,6)53(22,7)17-29(54)59)74-48-43(78-46-38(67)35(64)32(61)25(19-56)72-46)40(39(68)41(76-48)44(69)70)75-47-42(36(65)33(62)26(20-57)73-47)77-45-37(66)34(63)31(6 4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]ox 1121.26 73816498 BXGC0010237 Isorhamnetin 3-sophoroside 7-rhamnoside C34H42O21 FJQKXKNZQQBTDD-UHFFFAOYSA-N COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C34H42O21/c1-10-20(39)24(43)27(46)32(49-10)50-12-6-14(38)19-16(7-12)51-29(11-3-4-13(37)15(5-11)48-2)30(23(19)42)54-34-31(26(45)22(41)18(9-36)53-34)55-33-28(47)25(44)21(40)17(8-35)52-33/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 786.68 74978261 BXGC0010238 Delphinidin 3-sophoroside 5-glucoside C33H41O22 JKIDZSBNUJBLGC-UHFFFAOYSA-O OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C(O)=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O22/c34-6-17-21(41)24(44)27(47)31(52-17)50-15-4-10(37)3-14-11(15)5-16(29(49-14)9-1-12(38)20(40)13(39)2-9)51-33-30(26(46)23(43)19(8-36)54-33)55-32-28(48)25(45)22(42)18(7-35)53-32/h1-5,17-19,21-28,30-36,41-48H,6-8H2,(H3-,37,38,39,40)/p+1 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 789.67 74977047 BXGC0010239 alpha-Crocetin glucosyl ester C26H34O9 ZVGODNZUEWDIPM-VOQICLRJSA-N C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10-,18-13-,19-14+ (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid 490.54 131752552 BXGC0010240 Crocin 3 C32H44O14 VULLCGFNYWDRHL-BCMXLCDNSA-N C\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10-,19-13-,20-14+ (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid 652.68 131752553 BXGC0010241 Crocin 4 C27H36O9 ATQIQIBBBWQWOT-QNFREAFUSA-N COC(=O)C(\C)=C/C=C/C(/C)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11-,19-14-,20-15+ 1-methyl 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 504.57 131752554 BXGC0010242 alpha-Crocetin diglucosyl ester C32H44O14 QBZWPZHDUZGTLS-PVWLSOMFSA-N C\C(\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9-,18-10+,19-13+,20-14- (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 652.68 BXGC0010243 Crocin 2 C38H54O19 CZSBHMFVVLYIQQ-UTHWXFQWSA-N C\C(\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C\C=C\C=C(/C)\C=C\C=C(\C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9-,19-10+, 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 814.82 BXGC0010244 Humilixanthin C14H18N2O7 RVPIQBBRHBAQKG-UMBPYZIISA-N OCCCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/b8-3+,15-4+ (4Z)-4-[(2E)-2-[(1-carboxy-4-hydroxybutyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid 326.3 BXGC0010245 Crosatoside A C28H32O16 KBVVGMZQNYSITN-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(32)21(35)24(38)27(40-9)44-26-22(36)19(33)16(8-29)43-28(26)42-13-4-3-10(5-14(13)39-2)25-23(37)20(34)17-12(31)6-11(30)7-15(17)41-25/h3-7,9,16,18-19,21-22,24,26-33,35-38H,8H2,1-2H3 2-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one 624.54 74978268 BXGC0010246 Coumaperine C16H19NO2 QDAARMDLSCDBFU-MFDSWNTHSA-N OC1=CC=C(\C=C/C=C/C(=O)N2CCCCC2)C=C1 InChI=1S/C16H19NO2/c18-15-10-8-14(9-11-15)6-2-3-7-16(19)17-12-4-1-5-13-17/h2-3,6-11,18H,1,4-5,12-13H2/b6-2-,7-3+ (2E,4Z)-5-(4-hydroxyphenyl)-1-(piperidin-1-yl)penta-2,4-dien-1-one 257.33 131752556 BXGC0010247 Pisatoside C10H15NO7 FHWQHJHJIXDREE-WZCUVWOCSA-N OC[C@H]1O[C@@H](OC2C=CNC2=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C10H15NO7/c12-3-5-6(13)7(14)8(15)10(18-5)17-4-1-2-11-9(4)16/h1-2,4-8,10,12-15H,3H2,(H,11,16)/t4?,5-,6-,7+,8-,10-/m1/s1 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-pyrrol-2-one 261.23 BXGC0010248 (3'RS,3'SR)-Astaxanthin C40H52O4 MQZIGYBFDRPAKN-HDQLMXHPSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15-,28-16+,29-19+,30-20+ (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one 596.84 6437645 BXGC0010249 (Z,Z)-5,8-Tetradecadienoic acid C14H24O2 HXHZGHRLVRFQDR-HZJYTTRNSA-N CCCCC\C=C/C\C=C/CCCC(O)=O InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,15,16)/b7-6-,10-9- (5Z,8Z)-tetradeca-5,8-dienoic acid 224.34 5312409 BXGC0010250 Methyl (Z,Z)-5,8-tetradecadienoate C15H26O2 UZFMPMFXZHNDLT-QEFCTBRHSA-N CCCCC\C=C/C\C=C\CCCC(=O)OC InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h7-8,10-11H,3-6,9,12-14H2,1-2H3/b8-7-,11-10+ methyl (5E,8Z)-tetradeca-5,8-dienoate 238.37 12813433 BXGC0010251 Ethyl (Z,Z)-5,8-tetradecadienoate C16H28O2 UHRNCGFBWFZBLC-UONSLQGUSA-N CCCCC\C=C/C\C=C\CCCC(=O)OCC InChI=1S/C16H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h8-9,11-12H,3-7,10,13-15H2,1-2H3/b9-8-,12-11+ ethyl (5E,8Z)-tetradeca-5,8-dienoate 252.39 131752558 BXGC0010252 [4]-Gingerdiol C15H24O4 SVZGCYLXISBVQK-UHFFFAOYSA-N CCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C15H24O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12-13,16-18H,3-5,7,10H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)octane-3,5-diol 268.35 5318276 BXGC0010253 [6]-Gingerdiol C17H28O4 QYXKQNMJTHPKBP-UHFFFAOYSA-N CCCCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol 296.4 5275727 BXGC0010254 [10]-Gingerdiol C21H36O4 LGSIUDXMEDKEPY-UHFFFAOYSA-N CCCCCCCCCC(O)CC(O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-diol 352.51 5317590 BXGC0010255 4,8,12,15,19-Docosapentaenoic acid C22H34O2 PIFPCDRPHCQLSJ-UHFFFAOYSA-N CCC=CCCC=CCC=CCCC=CCCC=CCCC(O)=O InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,10-11,14-15,18-19H,2,5-6,9,12-13,16-17,20-21H2,1H3,(H,23,24) docosa-4,8,12,15,19-pentaenoic acid 330.5 102281 BXGC0010256 Ginsenoyne B C17H23ClO2 MORPELUWUARUFU-UHFFFAOYSA-N OC(C=C)C#CC#CCC(O)C(Cl)CCCCCC=C InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2 10-chloroheptadeca-1,16-dien-4,6-diyne-3,9-diol 294.82 5317633 BXGC0010257 Torachrysone 8-(6-oxalylglucoside) C22H24O12 DVKQFBNYDILOTK-UHFFFAOYSA-N COC1=CC(OC2OC(COC(=O)C(O)=O)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1 InChI=1S/C22H24O12/c1-8-4-10-5-11(31-3)6-12(15(10)17(25)14(8)9(2)23)33-22-19(27)18(26)16(24)13(34-22)7-32-21(30)20(28)29/h4-6,13,16,18-19,22,24-27H,7H2,1-3H3,(H,28,29) {6-[(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl hydrogen oxalate 480.42 78385603 BXGC0010258 Fliederaldehyde C10H16O2 YPZQHCLBLRWNMJ-UHFFFAOYSA-N CC(C=O)C1CCC(C)(O1)C=C InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3 2-(5-ethenyl-5-methyloxolan-2-yl)propanal 168.23 155007 BXGC0010259 Elenaic acid C11H14O6 MQFAJBBHEYTHKF-UHFFFAOYSA-N COC(=O)C1=COC(C)C(C=O)C1CC(O)=O InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14) 2-[3-formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid 242.23 188234 BXGC0010260 (3,4-Dihydroxyphenylethyl)-elenaiate C19H22O8 DEBZOPZQKONWTK-UHFFFAOYSA-N COC(=O)C1=COC(C)C(C=O)C1CC(=O)OCCC1=CC=C(O)C(O)=C1 InChI=1S/C19H22O8/c1-11-14(9-20)13(15(10-27-11)19(24)25-2)8-18(23)26-6-5-12-3-4-16(21)17(22)7-12/h3-4,7,9-11,13-14,21-22H,5-6,8H2,1-2H3 methyl 4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-formyl-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate 378.37 18684079 BXGC0010261 Hericenone C C35H54O6 OGYBKWUOLWCQDS-VFCFBJKWSA-N CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)41-26-29-24-33(40-5)31(35(39)32(29)25-36)21-20-28(4)23-30(37)22-27(2)3/h20,22,24-25,39H,6-19,21,23,26H2,1-5H3/b28-20+ {4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate 570.8 15658905 BXGC0010262 Hericenone D C37H58O6 ZTJZNRQMSBGEOJ-JBASAIQMSA-N CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h22,24,26-27,41H,6-21,23,25,28H2,1-5H3/b30-22+ {4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate 598.85 15658906 BXGC0010263 Hericenone E C37H54O6 SUAXEWQRYKSWIW-JWUQTBJASA-N CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,22,24,26-27,41H,6-9,12,15-21,23,25,28H2,1-5H3/b11-10+,14-13+,30-22+ {4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E,12E)-octadeca-9,12-dienoate 594.82 131752559 BXGC0010264 Wyeronic acid C13H10O4 DMVOIMZYBMLJHN-XKURDXHJSA-N C\C=C\C#CC(=O)C1=CC=C(O1)\C=C/C(O)=O InChI=1S/C13H10O4/c1-2-3-4-5-11(14)12-8-6-10(17-12)7-9-13(15)16/h2-3,6-9H,1H3,(H,15,16)/b3-2+,9-7- (2Z)-3-{5-[(4E)-hex-4-en-2-ynoyl]furan-2-yl}prop-2-enoic acid 230.22 131752560 BXGC0010265 Wyerol C15H16O4 RIOSBTRTZGOASU-JXWPTCDWSA-N CC\C=C/C#CC(O)C1=CC=C(O1)\C=C/C(=O)OC InChI=1S/C15H16O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11,13,16H,3H2,1-2H3/b5-4-,11-9- methyl (2Z)-3-{5-[(4Z)-1-hydroxyhept-4-en-2-yn-1-yl]furan-2-yl}prop-2-enoate 260.29 131752561 BXGC0010266 beta-Doradecin C40H52O3 GFRPPAKBDXYCAE-YMDWAWDZSA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)C(=O)C(O)=CC1(C)C InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,27,34,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15-,29-16+,30-19+,31-20- 6-hydroxy-3-[(1E,3Z,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one 580.84 131752562 BXGC0010267 [4,8'':4'',8''''-Terflavan]-3,3'',3'''',4',4''',4'''',4''''',5,5'',5'''',7,7'',7''''-tridecol C45H38O16 PXMVHFKJSCHILV-UHFFFAOYSA-N OC1C(O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC=C(O)C=C5)C(O)=CC(O)=C34)C3=CC=C(O)C=C3)=C2OC1C1=CC=C(O)C=C1 InChI=1S/C45H38O16/c46-20-7-1-17(2-8-20)41-38(56)35(30-24(50)13-23(49)14-29(30)59-41)31-25(51)15-26(52)32-36(39(57)42(60-44(31)32)18-3-9-21(47)10-4-18)33-27(53)16-28(54)34-37(55)40(58)43(61-45(33)34)19-5-11-22(48)12-6-19/h1-16,35-43,46-58H 2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol 834.77 131752563 BXGC0010268 Diasarone 2 C24H32O6 ZPOQFZFDKXZAGL-UHFFFAOYSA-N CCC1C(C)C(C2=C(OC)C(OC)=CC(OC)=C12)C1=C(OC)C=C(OC)C(OC)=C1 InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3 1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene 416.51 22274848 BXGC0010269 Citrubuntin C15H14O3 GHVNFLHFOPJJNP-SNAWJCMRSA-N COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)=C InChI=1S/C15H14O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4-9H,1H2,2-3H3/b5-4+ 7-methoxy-6-[(1E)-3-methylbuta-1,3-dien-1-yl]-2H-chromen-2-one 242.27 14077807 BXGC0010270 6-Formylumbelliferone C10H6O4 YYVVBACXPUHKFH-UHFFFAOYSA-N OC1=C(C=O)C=C2C=CC(=O)OC2=C1 InChI=1S/C10H6O4/c11-5-7-3-6-1-2-10(13)14-9(6)4-8(7)12/h1-5,12H 7-hydroxy-2-oxo-2H-chromene-6-carbaldehyde 190.15 14213968 BXGC0010271 Ganodosterone C28H40O2 RMKUNHROPPZENV-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(=O)C4=CC(=O)CCC4(C)C3CCC12C InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-6,9-diene-5,8-dione 408.62 13916720 BXGC0010272 (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one C10H18O2 HPKAJXIDKBSLHJ-UHFFFAOYSA-N CC(C)CC(=O)CC(C)(O)C=C InChI=1S/C10H18O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5,8,12H,1,6-7H2,2-4H3 6-hydroxy-2,6-dimethyloct-7-en-4-one 170.25 522417 BXGC0010273 Flavidulol C C34H42O4 FFUHECWLQYKEQO-SISZSTKXSA-N COC1=CC(=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2)C1=C(O)C2=C(C\C=C(C)/CC\C=C(C)/C2)C(OC)=C1 InChI=1S/C34H42O4/c1-21-9-7-11-23(3)17-27-25(15-13-21)31(37-5)19-29(33(27)35)30-20-32(38-6)26-16-14-22(2)10-8-12-24(4)18-28(26)34(30)36/h11-14,19-20,35-36H,7-10,15-18H2,1-6H3/b21-13-,22-14-,23-11-,24-12- 2-{1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl}-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol 514.69 131752564 BXGC0010274 Flavidulol B C17H22O2 PETYPULCQDOVJC-UHFFFAOYSA-N COC1=CC=C(O)C2=C1CC(C(C)=C)C(C)(C2)C=C InChI=1S/C17H22O2/c1-6-17(4)10-13-12(9-14(17)11(2)3)16(19-5)8-7-15(13)18/h6-8,14,18H,1-2,9-10H2,3-5H3 7-ethenyl-4-methoxy-7-methyl-6-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol 258.36 14139257 BXGC0010275 Flavidulol A C17H22O2 SZKZGGBNARQQFB-HWBZFXJUSA-N COC1=CC=C(O)C2=C1C\C=C(C)/CC\C=C(C)/C2 InChI=1S/C17H22O2/c1-12-5-4-6-13(2)11-15-14(8-7-12)17(19-3)10-9-16(15)18/h6-7,9-10,18H,4-5,8,11H2,1-3H3/b12-7-,13-6- 4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol 258.36 131752565 BXGC0010276 (R)-11,12,13-Trinor-1(5),6,9-guaiatrien-8-one C12H14O MDFATIDEXXOYPV-UHFFFAOYSA-N CC1CCC2=C1C=CC(=O)C=C2C InChI=1S/C12H14O/c1-8-3-5-12-9(2)7-10(13)4-6-11(8)12/h4,6-8H,3,5H2,1-2H3 1,4-dimethyl-1,2,3,6-tetrahydroazulen-6-one 174.24 85977048 BXGC0010277 (-)-Guttiferone E C38H50O6 QDKLRKZQSOQWJQ-UHFFFAOYSA-N CC(C)=CCC(CC12CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C3=CC(O)=C(O)C=C3)=C1O)C2=O)C(C)=C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione 602.8 BXGC0010278 ar-Artemisene C20H30 KVCMFLFVCBKBMA-SOFGYWHQSA-N CC(C)\C=C\CC(=C)CCCC(C)C1=CC=C(C)C=C1 InChI=1S/C20H30/c1-16(2)8-6-9-17(3)10-7-11-19(5)20-14-12-18(4)13-15-20/h6,8,12-16,19H,3,7,9-11H2,1-2,4-5H3/b8-6+ 1-methyl-4-[(8E)-10-methyl-6-methylideneundec-8-en-2-yl]benzene 270.45 131752566 BXGC0010279 3beta-Hydroxycinnamolide C15H22O3 BXRHNOVSIVSFJG-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C3COC(=O)C3=CCC12 InChI=1S/C15H22O3/c1-14(2)11-5-4-9-10(8-18-13(9)17)15(11,3)7-6-12(14)16/h4,10-12,16H,5-8H2,1-3H3 7-hydroxy-6,6,9a-trimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-3-one 250.33 14433053 BXGC0010280 (S,E)-Clovamide C18H17NO7 GPZFXSWMDFBRGS-UTCJRWHESA-N OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1 InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3- 3-(3,4-dihydroxyphenyl)-2-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid 359.33 45934470 BXGC0010281 (S,Z)-Clovamide C18H17NO7 GPZFXSWMDFBRGS-RYBZSIHZSA-N [H][C@@](CC1=CC=C(O)C(O)=C1)(NC(=O)\C=C/C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3-/t12-/m0/s1 3-(3,4-dihydroxyphenyl)-2-[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enamido]propanoic acid 359.33 6443790 BXGC0010282 Bovolide C11H16O2 MTQPZHNZYWAXEH-JXMROGBWSA-N CCCC\C=C1\OC(=O)C(C)=C1C InChI=1S/C11H16O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7H,4-6H2,1-3H3/b10-7+ (5E)-3,4-dimethyl-5-pentylidene-2,5-dihydrofuran-2-one 180.24 6433214 BXGC0010283 L-D-alpha-Glutamylalanine C8H14N2O5 JZDHUJAFXGNDSB-UHFFFAOYSA-N CC(NC(=O)C(N)CCC(O)=O)C(O)=O InChI=1S/C8H14N2O5/c1-4(8(14)15)10-7(13)5(9)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15) (4S)-4-amino-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid 218.21 100098 BXGC0010284 D-N-(Carboxyacetyl)alanine C6H9NO5 AZKKNWAHCAZDCU-GSVOUGTGSA-N [H][C@](C)(NC(=O)CC(O)=O)C(O)=O InChI=1S/C6H9NO5/c1-3(6(11)12)7-4(8)2-5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t3-/m1/s1 2-(2-carboxyacetamido)propanoic acid 175.14 BXGC0010285 Capsianoside VI C44H74O20 WZQKUYVRQLGXCB-PRMGPUFCSA-N CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C44H74O20/c1-8-44(7,64-43-37(55)33(51)30(48)26(18-45)61-43)17-11-16-22(3)13-9-12-21(2)14-10-15-23(4)19-57-41-38(56)39(29(47)25(6)60-41)63-42-36(54)34(52)31(49)27(62-42)20-58-40-35(53)32(50)28(46)24(5)59-40/h8,12,15-16,24-43,45-56H,1,9-11,13-14,17 2-({6-[(3,5-dihydroxy-2-methyl-6-{[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-6-methyloxane-3,4,5-triol 923.05 131752567 BXGC0010286 Protochlorophyll a C55H68MgN4O5 VXBBWVCYHSPLNZ-CKGJYFJTSA-M COC(=O)C1C(=O)C2=C3N4C(C=C5C(C=C)=C(C)C6=[N]5[Mg]44N5C(=CC7=[N]4C(C(CCC(=O)OC\C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)=C7C)=C13)C(C)=C(C=C)C5=C6)=C2C InChI=1S/C55H69N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13-14,26,28-33,51H,1-2,15-25 889.46 BXGC0010287 Cajaquinone C16H12O5 LKVVBLXHWZXDHZ-UHFFFAOYSA-N COC1=CC(O)=CC2=C1C(=O)C1=C(C=C(C)C(O)=C1)C2=O InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)18)16(20)14-11(15(9)19)4-8(17)5-13(14)21-2/h3-6,17-18H,1-2H3 3,7-dihydroxy-1-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione 284.26 85977017 BXGC0010288 2-O-p-Coumaroyl-D-glucose C15H18O8 ROJVJYZGYUIFEF-ZZXKWVIFSA-N OCC1OC(O)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(15(21)22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+ 2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 326.3 14034264 BXGC0010289 2-O-p-Coumaroyl-1,6-digalloyl-beta-D-glucopyranoside C29H26O16 NWXQDDDDBQYZGE-ZZXKWVIFSA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)44-26-25(39)24(38)20(11-42-27(40)13-7-16(31)22(36)17(32)8-13)43-29(26)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+ (3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate 630.51 14034242 BXGC0010290 6-O-p-Coumaroyl-D-glucose C15H18O8 GKUSDFCBGXFHIL-ZZXKWVIFSA-N OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+ (3,4,5,6-tetrahydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 326.3 13915664 BXGC0010291 6-O-p-Coumaroyl-1,2-digalloylglucose C29H26O16 QDSDUIWGMCGLHI-ZZXKWVIFSA-N OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)42-11-20-24(38)25(39)26(44-27(40)13-7-16(31)22(36)17(32)8-13)29(43-20)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+ 4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate 630.51 14034239 BXGC0010292 9alpha-(3-Methylbutanoyloxy)-4S-hydroxy-10(14)-oplopen-3-one C20H32O4 RJNJFKDVPIFVPQ-UHFFFAOYSA-N CC(C)CC(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3 1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoate 336.47 85233059 BXGC0010293 Flacourtin C20H22O9 YUHCIIZKQMLHKK-UHFFFAOYSA-N OCC1=C(O)C=C(OC2OC(COC(=O)C3=CC=CC=C3)C(O)C(O)C2O)C=C1 InChI=1S/C20H22O9/c21-9-12-6-7-13(8-14(12)22)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2 {3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoate 406.38 13889568 BXGC0010294 3-beta-Glucosylcellotriose C24H42O21 DRMABKCEUIQDFK-UHFFFAOYSA-N OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)C(OC4C(O)C(O)C(O)OC4CO)OC3CO)C2O)C(O)C(O)C1O InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)45-20-10(30)6(2-26)41-24(17(20)37)44-19-8(4-28)42-23(16(36)13(19)33)43-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 666.58 14841537 BXGC0010295 3-beta-Cellobiosylcellobiose C24H42O21 AFDQDPIWXNGUOF-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3C(O)C(CO)OC(OC4C(O)C(O)C(O)OC4CO)C3O)OC2CO)C(O)C(O)C1O InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)43-19-8(4-28)42-23(16(36)13(19)33)45-20-10(30)6(2-26)41-24(17(20)37)44-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2 2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 666.58 14841535 BXGC0010296 Raphanusol A C34H42O19 BNNDGKUSPRXSPJ-SFECMWDFSA-N COC1=CC(\C=C/C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC(=O)\C=C/C3=CC(OC)=C(O)C(OC)=C3)C(O)C2O)=CC(OC)=C1O InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-22(14-49-33-30(43)28(41)27(40)21(13-35)50-33)51-34(31(44)29(32)42)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5-,8-6- 3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 754.69 131752568 BXGC0010297 Plastoquinone C13H16O2 VBFJJMPOYIKNHB-UHFFFAOYSA-N CC(C)=CCC1=CC(=O)C(C)=C(C)C1=O InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3 2,3-dimethyl-5-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione 204.26 10219885 BXGC0010298 1-O-Galloylglycerol C10H12O7 PDEQYQCQYAQJPN-UHFFFAOYSA-N OCC(O)COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2 2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate 244.2 5317465 BXGC0010299 1,2-Digalloyl-beta-D-glucopyranose C20H20O14 FNEQBVHIJSMWKC-UHFFFAOYSA-N OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C20H20O14/c21-5-12-15(28)16(29)17(33-18(30)6-1-8(22)13(26)9(23)2-6)20(32-12)34-19(31)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-29H,5H2 4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate 484.36 14034255 BXGC0010300 1,6-Digalloyl-beta-D-glucopyranose C20H20O14 LYGRISUQIZNHGM-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2 [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 484.36 3332212 BXGC0010301 Methyl 4,6-di-O-galloyl-beta-D-glucopyranoside C21H22O14 BTSUIPCMGZHMNV-UHFFFAOYSA-N COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C21H22O14/c1-32-21-17(29)16(28)18(35-20(31)8-4-11(24)15(27)12(25)5-8)13(34-21)6-33-19(30)7-2-9(22)14(26)10(23)3-7/h2-5,13,16-18,21-29H,6H2,1H3 [4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 498.39 73157785 BXGC0010302 2,6-Digalloylglucose C20H20O14 BEBILMUEQSTMNU-UHFFFAOYSA-N OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)16(28)17(20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2 [3,4,6-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 484.36 14034261 BXGC0010303 1,2,6-Trigalloyl-beta-D-glucopyranose C27H24O18 LLENXGNWVNSBQG-UHFFFAOYSA-N OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC1COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2 4,5-dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 636.47 3357644 BXGC0010304 Methyl 3,4,6-tri-O-galloyl-beta-D-glucopyranoside C28H26O18 DXMITXYQZDSXOV-UHFFFAOYSA-N COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O InChI=1S/C28H26O18/c1-42-28-22(38)24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3 [5-hydroxy-6-methoxy-3,4-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 650.5 13270027 BXGC0010305 Methyl 2,3,6-tri-O-galloyl-beta-D-glucopyranoside C28H26O18 ITRFLIAWJCCQTF-UHFFFAOYSA-N COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C28H26O18/c1-42-28-24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)22(38)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3 [3-hydroxy-6-methoxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 650.5 78407221 BXGC0010306 1,4,6-Trigalloyl-beta-D-glucopyranose C27H24O18 SUAXOYITDJNGFM-UHFFFAOYSA-N OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2 4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 636.47 14284610 BXGC0010307 2,3,4,6-Tetragalloyl-D-glucopyranose C34H28O22 RJINLRBSXMOGAQ-UHFFFAOYSA-N OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2 [6-hydroxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 788.57 13888121 BXGC0010308 Methyl 2,3,4,6-tetra-O-galloyl-beta-D-glucopyranoside C35H30O22 KNGUIYKUPNUFQT-UHFFFAOYSA-N COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C35H30O22/c1-52-35-30(57-34(51)14-8-21(42)27(47)22(43)9-14)29(56-33(50)13-6-19(40)26(46)20(41)7-13)28(55-32(49)12-4-17(38)25(45)18(39)5-12)23(54-35)10-53-31(48)11-2-15(36)24(44)16(37)3-11/h2-9,23,28-30,35-47H,10H2,1H3 [6-methoxy-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 802.6 383389 CHEMBL2004962 BXGC0010309 1,2,3,6-Tetragalloyl-beta-D-glucopyranose C34H28O22 RATQVALKDAUZBW-UHFFFAOYSA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2 [3-hydroxy-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 788.57 5153644 BXGC0010310 2-Cinnamoyl-1-galloyl-beta-D-glucopyranose C22H22O11 FISMJUPMCGKNNX-SREVYHEPSA-N OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=CC=C2)C(O)C1O InChI=1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6- 4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate 462.4 131752569 BXGC0010311 2-O-(4-Hydroxycinnamoyl)-1-O-galloyl-beta-D-glucopyranoside C22H22O12 SWCFDHFIUQJCLJ-UTCJRWHESA-N OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C22H22O12/c23-9-15-18(29)19(30)20(33-16(27)6-3-10-1-4-12(24)5-2-10)22(32-15)34-21(31)11-7-13(25)17(28)14(26)8-11/h1-8,15,18-20,22-26,28-30H,9H2/b6-3- 4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl 3,4,5-trihydroxybenzoate 478.4 131752570 BXGC0010312 1,2,4,6-Tetragalloyl-beta-D-glucopyranose C34H28O22 YXZYFHXWEOAXLF-UHFFFAOYSA-N OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2 4-hydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate 788.57 14464350 BXGC0010313 2-Cinnamoyl-1,6-digalloyl-beta-D-glucopyranose C29H26O15 AKNNKSLRUQXXCZ-SREVYHEPSA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=CC=C2)C1O InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6- (3,4-dihydroxy-5-{[(2Z)-3-phenylprop-2-enoyl]oxy}-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate 614.51 131752571 BXGC0010314 2-O-(4-Hydroxycinnamoyl)-1,6-di-O-galloyl-beta-D-glucopyranose C29H26O16 NWXQDDDDBQYZGE-UTCJRWHESA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)\C=C/C2=CC=C(O)C=C2)C1O InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)44-26-25(39)24(38)20(11-42-27(40)13-7-16(31)22(36)17(32)8-13)43-29(26)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3- (3,4-dihydroxy-5-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate 630.51 131752572 BXGC0010315 6-Cinnamoyl-1,2-digalloylglucose C29H26O15 QAVVLMYACCQGJA-VOTSOKGWSA-N OC1C(COC(=O)\C=C\C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)43-26-25(38)24(37)20(12-41-21(34)7-6-13-4-2-1-3-5-13)42-29(26)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6+ 4,5-dihydroxy-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl 3,4,5-trihydroxybenzoate 614.51 14034236 BXGC0010316 6-Cinnamoyl-1-galloylglucose C22H22O11 REBRERQNUHGTMS-SREVYHEPSA-N OC1C(COC(=O)\C=C/C2=CC=CC=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C22H22O11/c23-13-8-12(9-14(24)17(13)26)21(30)33-22-20(29)19(28)18(27)15(32-22)10-31-16(25)7-6-11-4-2-1-3-5-11/h1-9,15,18-20,22-24,26-29H,10H2/b7-6- 3,4,5-trihydroxy-6-({[(2Z)-3-phenylprop-2-enoyl]oxy}methyl)oxan-2-yl 3,4,5-trihydroxybenzoate 462.4 131752573 BXGC0010317 Stigmasta-4,6-dien-3-one C29H46O KEAZWUZFBSXOMV-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,18-21,24-27H,7-9,12-17H2,1-6H3 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-6,8-dien-5-one 410.67 12943206 BXGC0010318 Heterophylliin D C82H54O52 ORFBKJHXSVFIOK-MPUFZNTQSA-N OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]4O[C@@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)O[C@H]5[C@@H]5OC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@H]45)=C3)C3=C(O)C(O)=C(O) InChI=1S/C82H54O52/c83-24-1-14(2-25(84)45(24)93)71(112)133-81-69-67(129-76(117)18-6-29(88)48(96)57(105)39(18)41-20(78(119)131-69)8-31(90)50(98)59(41)107)65-35(125-81)13-123-73(114)22-11-34(54(102)62(110)44(22)43-17(75(116)127-65)5-28(87)52(100)61(43)109)1 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxy-2-{[7,8,9,12,13,14,29,30,33 1871.28 BXGC0010319 Camelliin B C75H52O48 JMJXWSOEKNACTH-SJBVNSEXSA-N OC1O[C@@H]2COC(=O)C3=CC4=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)O[C@@H]1[C@@H](COC(=O)C3=C2C(O)=C(O)C(O)=C3)O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2O4)[C@H](OC(=O)C2= InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-69(105)20-11-34(49(93)53(97)40(20)39-19(70(106)117-59)8-31(83)46(90)52(39)96)113-58-23(10-33(85)48(92)56(58)100)73(109)123-75-64(122-67(103)17-5-28(80)44(88)29(81)6-17)62(120-66(10 4,5,6,12,20,21,22,30,31,32,47,48,49,52,53,59,60-heptadecahydroxy-9,17,35,44,56,61-hexaoxo-38,39-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,28,36,43,57,58,62-decaoxaundecacyclo[38.13.4.31?,2?.22?,2?.111,1?.13?,?1.03,?.01?,23.02?,3?.0??,??.0?1,??]tetrahexac 1721.19 BXGC0010320 Camelliin A C68H48O44 YFWMLIOLXYBPOE-PKEATESCSA-N OC1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1[C@@H](COC2=O)OC(O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O InChI=1S/C68H48O44/c69-20-1-12(2-21(70)37(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)38(78)45(85)31(13)32-14(62(95)107-53)4-23(72)39(79)46(32)86)105-67(100)57(55)112-66(99)19-8-27(76)43(83)51(91)52(19)104-28-9-18-36(50(90)44(28)84)35-15(5-24(73)42(8 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxahepta 1569.08 16174384 BXGC0010321 Punicacortein A C27H22O18 TXPZOUVETLGUPE-MEZSAOBOSA-N [H][C@@]1(O)[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@H](O)[C@@H](CO)OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1 1-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0?,1?.0?,11]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate 634.45 14035447 BXGC0010322 Punicacortein B C27H22O18 JYPJJOONMBTTAR-MEZSAOBOSA-N [H][C@@]1(O)[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@H](O)[C@H](O)COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1 3-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0?,1?.0?,11]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate 634.45 20056239 BXGC0010323 Punigluconin C34H26O23 KZEYIYXACMUTRM-WIMKJKQSSA-N O[C@@H]1COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)O[C@H]1[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=O InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)/t18-,27-,28+,29-/m1/s1 3-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,?]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid 802.56 21637585 BXGC0010324 Camelliatannin A C49H36O27 VFRPPNXPLILJQH-NBJDUYTKSA-N [H][C@@]1([C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O)C1=C2O[C@@H]([C@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)3 19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,?]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0?,1? 1056.79 BXGC0010325 Mongolicain A C55H36O30 GCVPUYDXNUQSNY-UHFFFAOYSA-N OC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C=C1 InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(2 45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.33?,??.02,2?.0?,1?.011,1?.023,2?.033,?3.03?,??.03?,??.0?2,??.03?,??]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33 1176.86 16132762 BXGC0010326 Punicacortein D C48H28O30 FESAEKUFXJFTFG-UHFFFAOYSA-N OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3- 10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0?,1?.0?,11]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,?.01?,2?.021,3?.02?,2?.02?,33]pentatriacont 1084.72 16129720 BXGC0010327 Punicacortein C C48H28O30 FESAEKUFXJFTFG-AVXRNDHPSA-N [H][C@@]1(O)[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@H]1O InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3- 10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0?,1?.0?,11]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,?.01?,2?.021,3?.02?,2?.02?,33]pentatriacont 1084.72 BXGC0010328 Punicalin C34H22O22 IQHIEHIKNWLKFB-OBOTWMKHSA-N OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)OC5=C6C(C(=O)OC(C(O)=C3O)=C46)=C(C(O)=C5O)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](O)[C@H]1O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1 (10S,11R,12R,15R)-3,4,5,11,12,13,21,22,23,26,27,38,39-tridecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(31),2(7),3,5,19,21,23,25(34),26,28(33),32(37),38-dodecaene-8,18,30,35-tet 782.53 92131301 BXGC0010329 2-O-Galloylpunicalin C41H26O26 GXNAJCYGMNREKO-XPFACKBNSA-N OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)OC5=C6C(C(=O)OC(C(O)=C3O)=C46)=C(C(O)=C5O)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)32-13(63-41(35)61)5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,4 1-hydroxy-3-oxo-1-{3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,?.01?,2?.021,3?.02?,2?.02?,33]pentatriaconta-1(35),2,4,6,15,17,19,21(30),22,24(29),27,33-dodecaen-10-yl}propan-2-yl 3,4,5-trihydroxy 934.63 44584735 CHEMBL504357 BXGC0010330 Acutissimin A C56H38O31 DRHVFLXLYQESEQ-ODYVANGTSA-N [H][C@]1([C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]2OC3=O)C1=C2O[C@@H]([C@@H](O)CC2=C(O)C=C1O)C1=CC=C(O)C(O)=C1 InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(2 46-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.13?,?2.02,2?.0?,1?.011,1?.023,2?.033,??.03?,3?]hexatetraconta-5(10),6,8,11,13 1206.88 16201273 BXGC0010331 8-C-Ascorbylepigallocatechin 3-gallate C28H24O17 DKFWYWRZDCPNOB-UHFFFAOYSA-N OCC(O)C1OC(=O)C2(O)C3=C(OC12O)C=C(O)C1=C3OC(C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2 13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.02,?.012,1?]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate 632.48 14520973 BXGC0010332 2',4'-Dihydroxy-2-biphenylcarboxylic acid C13H10O4 HEWUQKSXWXCJKK-UHFFFAOYSA-N OC(=O)C1=CC=CC=C1C1=C(O)C=C(O)C=C1 InChI=1S/C13H10O4/c14-8-5-6-10(12(15)7-8)9-3-1-2-4-11(9)13(16)17/h1-7,14-15H,(H,16,17) 2-(2,4-dihydroxyphenyl)benzoic acid 230.22 129685765 BXGC0010333 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone C16H12O7 WYAGLAMLQQEAEL-UHFFFAOYSA-N COC1=C(O)C2=C(C(O)=C1)C(=O)C1=C(O)C(C)=C(O)C=C1C2=O InChI=1S/C16H12O7/c1-5-7(17)3-6-10(13(5)19)16(22)11-8(18)4-9(23-2)15(21)12(11)14(6)20/h3-4,17-19,21H,1-2H3 1,3,5,8-tetrahydroxy-6-methoxy-2-methyl-9,10-dihydroanthracene-9,10-dione 316.26 14285022 BXGC0010334 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 8-O-b-D-glucoside C22H22O12 VAYMARBXYQUXAO-UHFFFAOYSA-N COC1=C(O)C2=C(C(=O)C3=C(O)C(C)=C(O)C=C3C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C22H22O12/c1-6-8(24)3-7-12(15(6)25)19(29)13-9(4-10(32-2)17(27)14(13)16(7)26)33-22-21(31)20(30)18(28)11(5-23)34-22/h3-4,11,18,20-25,27-28,30-31H,5H2,1-2H3 1,3,5-trihydroxy-6-methoxy-2-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 478.4 131752578 BXGC0010335 Soyasapogenol F C30H50O3 FAQHDLWADGCEMS-PLKKNJIASA-N CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)=C2C1 InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h21-24,31-33H,8-18H2,1-7H3/t21?,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1 (3S,4S,6aR,6bS,8aR,9R,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicene-3,9-diol 458.72 178960 BXGC0010336 Butyl (R)-3-hydroxybutyrate [arabinosyl-(1->6)-glucoside] C19H34O12 MLIAQAVEASULJH-UHFFFAOYSA-N CCCCOC(=O)CC(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C19H34O12/c1-3-4-5-27-12(21)6-9(2)30-19-17(26)15(24)14(23)11(31-19)8-29-18-16(25)13(22)10(20)7-28-18/h9-11,13-20,22-26H,3-8H2,1-2H3 butyl 3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]butanoate 454.47 73981662 BXGC0010337 2-Methylbutyl 2-methylbutanoate C10H20O2 PVYFCGRBIREQLL-UHFFFAOYSA-N CCC(C)COC(=O)C(C)CC InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3 2-methylbutyl 2-methylbutanoate 172.26 17129 BXGC0010338 1-Methylbutyl butanoate C9H18O2 DJOCFLQKCMWABC-UHFFFAOYSA-N CCCC(C)OC(=O)CCC InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3 pentan-2-yl butanoate 158.24 43263 BXGC0010339 N-(gamma-Glutamyl)ethanolamine C7H14N2O4 DGBJQQBLTDLFMF-YFKPBYRVSA-N [H][C@](N)(CCC(=O)NCCO)C(O)=O InChI=1S/C7H14N2O4/c8-5(7(12)13)1-2-6(11)9-3-4-10/h5,10H,1-4,8H2,(H,9,11)(H,12,13)/t5-/m0/s1 2-amino-4-[(2-hydroxyethyl)carbamoyl]butanoic acid 190.2 9920597 BXGC0010340 xi-4-Ethyloctanoic acid C10H20O2 PWKJMPFEQOHBAC-UHFFFAOYSA-N CCCCC(CC)CCC(O)=O InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12) 4-ethyloctanoic acid 172.26 61840 CHEMBL1789171 BXGC0010341 (Z)-2,4-Dihydroxy-6-(8-pentadecenyl)benzoic acid C22H34O4 ACSAQPSTIMIXGH-BQYQJAHWSA-N CCCCCC\C=C\CCCCCCCC1=CC(O)=CC(O)=C1C(O)=O InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h7-8,16-17,23-24H,2-6,9-15H2,1H3,(H,25,26)/b8-7+ 2,4-dihydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid 362.5 22665100 BXGC0010342 3-Mercapto-3-methyl-1-butyl acetate C7H14O2S HEZWKNVLHZGPOE-UHFFFAOYSA-N CC(=O)OCCC(C)(C)S InChI=1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3 3-methyl-3-sulfanylbutyl acetate 162.25 6420388 BXGC0010343 (3-Aminopropoxy)guanidine C4H12N4O JGMONYLSKFKAJN-UHFFFAOYSA-N NCCCONC(N)=N InChI=1S/C4H12N4O/c5-2-1-3-9-8-4(6)7/h1-3,5H2,(H4,6,7,8) 1-(3-aminopropoxy)guanidine 132.16 126170 BXGC0010344 Pyro-L-glutaminyl-L-glutamine C10H15N3O5 ILAITOFTZJRIFJ-WDSKDSINSA-N NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(O)=O InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1 (2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid 257.24 11010621 BXGC0010345 Citrusin A C26H34O12 WHKMPWQXESJAPI-ARJAWSKDSA-N COC1=C(OC(CO)C(O)C2=CC(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=CC(\C=C/CO)=C1 InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3- 2-[4-(1,3-dihydroxy-2-{4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 538.54 131752579 BXGC0010346 Citrusin B C27H36O13 XMGKCJUCYBLMBY-PLNGDYQASA-N COC1=CC(\C=C/CO)=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4- 2-[4-(1,3-dihydroxy-2-{4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}propyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 568.57 131752580 BXGC0010347 Verbasoside C20H30O12 DORPKYRPJIIARM-UHFFFAOYSA-N CC1OC(OC2C(O)C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3 2-({2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-methyloxane-3,4,5-triol 462.45 13889681 BXGC0010348 Citrusin E C17H24O9 GPJDWVYEUMEYKE-UHFFFAOYSA-N COC(=O)CCC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C17H24O9/c1-23-11-7-9(4-6-13(19)24-2)3-5-10(11)25-17-16(22)15(21)14(20)12(8-18)26-17/h3,5,7,12,14-18,20-22H,4,6,8H2,1-2H3 methyl 3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)propanoate 372.37 131752581 BXGC0010349 Citrusin F C22H32O14 YLQXQJFWCRRNGA-UHFFFAOYSA-N COC(=O)CCC1=CC(O)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C=C1 InChI=1S/C22H32O14/c1-32-14(25)5-3-9-2-4-11(10(24)6-9)34-22-20(31)18(29)16(27)13(36-22)8-33-21-19(30)17(28)15(26)12(7-23)35-21/h2,4,6,12-13,15-24,26-31H,3,5,7-8H2,1H3 methyl 3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)propanoate 520.48 131752582 BXGC0010350 1-Sinapoylglucose C9H8O5 ACEAELOMUCBPJP-OWOJBTEDSA-N [H]\C(=C(\[H])C1=CC(O)=C(O)C(O)=C1)C(O)=O InChI=1S/C9H8O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,10-11,14H,(H,12,13)/b2-1+ (2E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid 196.16 5382849 CHEMBL228045 BXGC0010351 Caftaric acid C13H12O9 SWGKAHCIOQPKFW-DUXPYHPUSA-N [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC(C(O)C(O)=O)C(O)=O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+ 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid 312.23 9857913 50414249 CHEMBL499757 BXGC0010352 Feruloyltartaric acid C14H14O9 XIWXUSFCUBAMFH-WEPHUFDCSA-N COC1=C(O)C=CC(\C=C\C(=O)O[C@H]([C@@H](O)C(O)=O)C(O)=O)=C1 InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m1/s1 (2R,3R)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid 326.26 72551457 BXGC0010353 Glucinol C12H22O11 KZSXJTYOPKQNLT-BCKMTSFNSA-N CO[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C12H22O11/c1-21-11-8(19)5(16)9(20)12(23-11)22-10-6(17)3(14)2(13)4(15)7(10)18/h2-20H,1H3/t2-,3-,4+,5-,6-,7-,8-,9+,10-,11-,12+/m0/s1 (1S,2R,3R,4S,5S,6R)-6-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol 342.3 BXGC0010354 Cytokinin B C12H11N5 NWBJYWHLCVSVIJ-UHFFFAOYSA-N C(NC1=C2N=CNC2=NC=N1)C1=CC=CC=C1 InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) N-benzyl-9H-purin-6-amine 225.25 62389 EMU 50205363 CHEMBL228862 BXGC0010355 Gibberellin A87 C19H22O7 DBCALXGMWSCZIP-BPDLVRBNSA-N [H][C@@]12C[C@H](O)[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O InChI=1S/C19H22O7/c1-8-6-17-7-18(8,25)11(21)5-9(17)19-4-3-10(20)16(2,15(24)26-19)13(19)12(17)14(22)23/h3-4,9-13,20-21,25H,1,5-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,16-,17+,18+,19-/m1/s1 4,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 362.37 101663385 BXGC0010356 Gibberellin A88 C19H22O5 BSBICXIQCTXPMN-OOULSYMHSA-N [H][C@]12[C@H](C(O)=O)[C@@]34C[C@@H](CC=C3[C@]11CC[C@H](O)[C@]2(C)C(=O)O1)C(=C)C4 InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h4,10,12-14,20H,1,3,5-8H2,2H3,(H,21,22)/t10-,12+,13-,14-,17-,18+,19-/m1/s1 12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-2-ene-9-carboxylic acid 330.38 11034886 BXGC0010357 Lupeoside C41H68O10 VTDZILAWJJXPEL-UHFFFAOYSA-N CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C12 InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3 2-[(6-{[1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]oxane-3,4,5-triol 720.97 131752586 BXGC0010358 Butyrospermone C30H48O QQWIMVRGPKFDGM-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25H,9,11,13-19H2,1-8H3 2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-one 424.7 4205159 BXGC0010359 1-O-Galloylpedunculagin C41H28O26 SWRFKGRMQVLMKA-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12 InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate 936.65 452242 BXGC0010360 Castanin C34H24O22 CHBITXAMNKHJCR-JNUHSSLSSA-N [H][C@]1(O)[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1 14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,?]nonadeca-1(18),2,4,6,15(19),16-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0?,1?.0?,11]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione 784.54 14035442 50269546 CHEMBL509562 BXGC0010361 6'-Malonyltrifolirhizin C25H24O13 ZHXRWFOBROFZAC-UHFFFAOYSA-N OC1C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C2OC4=CC5=C(OCO5)C=C4C2CO3)C(O)C1O InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27) 3-oxo-3-[(3,4,5-trihydroxy-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.02,1?.0?,?.013,1?]icosa-2,4(8),9,13(18),14,16-hexaen-16-yloxy}oxan-2-yl)methoxy]propanoic acid 532.45 14841223 BXGC0010362 2'-Hydroxygenistein 7-(6''-malonylglucoside) C24H22O14 QFCNXJBZARIFSY-UHFFFAOYSA-N OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(OC=C(C3=O)C3=C(O)C=C(O)C=C3)=C2)C1O InChI=1S/C24H22O14/c25-9-1-2-11(13(26)3-9)12-7-35-15-5-10(4-14(27)19(15)20(12)31)37-24-23(34)22(33)21(32)16(38-24)8-36-18(30)6-17(28)29/h1-5,7,16,21-27,32-34H,6,8H2,(H,28,29) 3-[(6-{[3-(2,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 534.42 131752588 BXGC0010363 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol C21H26O6 ULZFTGWWPHYLGI-UHFFFAOYSA-N COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(O)C=C1 InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3 4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2-methoxyphenol 374.43 23872112 CHEMBL4087839 BXGC0010364 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate C28H28O7 RJWAIUBGAOQMRT-UHFFFAOYSA-N COC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(=O)C1=CC=CC=C1)C1=CC2=C(OCO2)C=C1 InChI=1S/C28H28O7/c1-5-9-19-14-24(30-3)27(25(15-19)31-4)34-18(2)26(35-28(29)20-10-7-6-8-11-20)21-12-13-22-23(16-21)33-17-32-22/h5-8,10-16,18,26H,1,9,17H2,2-4H3 1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl benzoate 476.52 131752589 BXGC0010365 Licoricesaponin K2 C42H62O16 IPBGQSWRSQPGCF-UHFFFAOYSA-N CC1(CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(O)=O)C(O)=O)C(C)(CO)C5CCC34C)=C2C1)C(O)=O InChI=1S/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H, 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid 822.93 73157182 BXGC0010366 Panaxacol C17H26O3 VNLATJUGAZKQEH-UHFFFAOYSA-N CCCCCCCC(O)C(O)CC#CC#CC(=O)CC InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3 9,10-dihydroxyheptadeca-4,6-diyn-3-one 278.39 13915689 BXGC0010367 N6-Methylagmatine C6H16N4 CEZLGLLDSAKBNX-UHFFFAOYSA-N CNC(=N)NCCCCN InChI=1S/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10) 1-(4-aminobutyl)-3-methylguanidine 144.22 196509 BXGC0010368 Heterophylliin C C82H54O52 WUZNCOSZTLIRDF-MAAXHAMKSA-N [H][C@]1(O)[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(OC3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3O[C@@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@@H]4OC(=O)C5=C(C(O)=C(O)C(O)=C InChI=1S/C82H54O52/c83-22-1-13(2-23(84)44(22)92)72(113)126-32-11-123-74(115)20-10-31(52(100)59(107)39(20)38-16(5-26(87)49(97)57(38)105)75(116)128-66(32)69-68-62(110)43-42(81(122)130-68)41(60(108)63(111)61(43)109)40-19(78(119)131-69)8-29(90)50(98)58(40)106 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-20-yl 2-[(12-{2,3,4,7,8,9,19-heptahydroxy- 1871.28 BXGC0010369 Heterophylliin B C82H56O52 BHQDJISOPBGAEN-PLYKUFPTSA-N [H][C@]1(O)[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(OC3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3O[C@@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4) InChI=1S/C82H56O52/c83-24-1-15(2-25(84)46(24)94)72(113)126-36-13-123-76(117)22-12-35(54(102)59(107)41(22)40-20(9-32(91)51(99)57(40)105)77(118)128-66(36)69-68-62(110)45-44(81(122)130-68)43(60(108)63(111)61(45)109)42-21(79(120)132-69)10-33(92)52(100)58(42)1 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 2-[(12-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0?,1?.0?,11]nona 1873.29 BXGC0010370 Sanguiin H10 C68H48O44 GMFLQAPBSLUKQB-PZAKKHDASA-N O[C@@H]1[C@@H](O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2O[C@H]1OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]2O[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H]4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C( InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27- 3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxa 1569.08 BXGC0010371 Sanguiin H3 C68H48O44 AWWZTMCKNVRAEN-XRVDGUIQSA-N OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(OC3=C4C(=C(O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]3O[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@@H]5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@@H]3OC4=O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O InChI=1S/C68H48O44/c69-10-28-44(85)55-57(109-64(99)17-8-25(76)41(82)47(88)32(17)30-15(62(97)107-55)6-23(74)39(80)45(30)86)67(104-28)112-60(95)13-3-21(72)38(79)27(4-13)103-54-36-35(50(91)51(92)52(54)93)34-14(5-22(73)43(84)49(34)90)61(96)102-11-29-53(106-66 3,4,5-trihydroxyphenyl 36-[5-({[3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,?.01?,1?]docosa-1(18),2,4,6,19,21-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydro 1569.08 BXGC0010372 Sanguiin H8 C54H42O36 WUALHADVSUQRQJ-ACASXHEFSA-N OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(OC3=C4C(=C(O)C(O)=C3O)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]3O[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H](O)[C@@H](O)[C@@H]3OC4=O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1O InChI=1S/C54H42O36/c55-8-22-34(67)45-46(88-51(80)14-7-20(61)32(65)36(69)25(14)24-13(50(79)87-45)6-19(60)31(64)35(24)68)54(84-22)90-48(77)11-3-17(58)30(63)21(4-11)83-44-28-27(38(71)39(72)40(44)73)26-12(5-18(59)33(66)37(26)70)49(78)82-9-23-43(86-52(28)81)41 3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,?.01?,1?]docosa-1(18),2,4,6,19,21-hexaen-11-yl 3,4-dihydroxy-5-{[3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetr 1266.89 BXGC0010373 Sanguiin H9 C54H42O36 XGOZWETVQMZWLO-WHCBAISCSA-N O[C@@H]1[C@@H](O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2O[C@H]1OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]2O[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]2OC3=O)=C1 InChI=1S/C54H42O36/c55-15-1-10(2-16(56)29(15)61)47(76)89-53-43(75)41(73)45-23(86-53)9-83-50(79)13-6-19(59)33(65)36(68)26(13)27-28(52(81)88-45)46(39(71)38(70)37(27)69)84-21-4-11(3-17(57)30(21)62)48(77)90-54-42(74)40(72)44-22(85-54)8-82-49(78)12-5-18(58)31( 3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4-dihydroxy-5-{[3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02 1266.89 BXGC0010374 Sanguiin H11 C164H106O104 WZQCGDLPTFKQNG-WYFIQSTASA-N OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(=O)O[C@H]4O[C@@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C(OC7=CC(=CC(O)=C7O)C(=O)O[C@H]7O[C@@H]8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C( InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)25 3,4-dihydroxy-5-({7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-36-yl}oxy)benzoic acid 3740.53 BXGC0010375 Sanguiin H7 C34H26O23 HXYRQUDFZHPNHQ-FXHHQGBHSA-N OC1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(O)=O)=C3C(=O)O[C@H]2[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H26O23/c35-10-2-8(3-11(36)19(10)39)31(49)57-29-26(46)27-15(55-34(29)52)6-53-32(50)9-5-13(38)21(41)22(42)16(9)17-18(33(51)56-27)28(25(45)24(44)23(17)43)54-14-4-7(30(47)48)1-12(37)20(14)40/h1-5,15,26-27,29,34-46,52H,6H2,(H,47,48)/t15-,26+,27-,29 3,4-dihydroxy-5-{[3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2(7),3,5,20,22-hexaen-6-yl]oxy}benzoic acid 802.56 BXGC0010376 Sanguiin H2 C48H32O31 VQIUUNUVZNWSSC-PVQGVBEGSA-N OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]2O[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@H]4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)O[C@H]4[C@@H]2OC3=O)=C1 InChI=1S/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66) 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5 1104.75 BXGC0010377 Sanguisobic acid dilactone C21H10O13 DBLLWHYTKRSJEV-UHFFFAOYSA-N OC(=O)C1=CC(OC2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)=C(O)C(O)=C1 InChI=1S/C21H10O13/c22-6-1-4(19(28)29)2-8(12(6)24)32-18-11-10-9-5(20(30)33-17(10)14(26)15(18)27)3-7(23)13(25)16(9)34-21(11)31/h1-3,22-27H,(H,28,29) 3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl}oxy)benzoic acid 470.3 BXGC0010378 Tercatain C34H26O22 NALYUPYCMXELRP-LQZDAVIGSA-N O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]1[C@@H]2OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(6-17(40)24(44)26(20)46)33(51)55-29(28)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34+/m1/s1 6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-23-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0?,?.01?,1?]tricosa-4,6,8,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate 786.56 14411426 BXGC0010379 Tellimagrandin I C34H26O22 YKDNTEQLKGYZHT-UHFFFAOYSA-N OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate 786.56 5153915 BXGC0010380 Heterophylliin A C34H26O22 NLDMNSXOCDLTTB-LYQMCHKOSA-N O[C@H]1[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34-/m1/s1 3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate 786.56 14481558 BXGC0010381 Strictinin C27H22O18 FYIJLTSMNXUNLT-UHFFFAOYSA-N OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2 3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate 634.45 13917511 BXGC0010382 Tellimagrandin II C41H30O26 JCGHAEBIBSEQAD-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate 938.66 151590 BXGC0010383 Isochesnatin C27H26O18 FQQGWAGNNCHGAN-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)C=C2O)C(O)C(O)C1O InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40) 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid 638.48 14057203 BXGC0010384 Chesnatin C27H26O18 XNGJTVXWNURNOS-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(O)=C3OC3=CC(=CC(O)=C3O)C(O)=O)C=C2O)C(O)C(O)C1O InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)10-5-12(30)18(34)21(37)23(10)43-15-4-9(25(39)40)3-11(29)17(15)33/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40) 3-(6-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoic acid 638.48 14057209 BXGC0010385 Heterophylliin E C40H28O25 AQPVGKAQOQGNBT-STDHGLENSA-N O[C@H]1[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]1OC(=O)C1CC(=O)C2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O2 InChI=1S/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34(64-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)33-19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)63-33)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45, 3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate 908.64 BXGC0010386 Guavin A C56H40O32 DOMGXWDOTMOBEH-IFNRHMFZSA-N [H][C@@]12C3=C4C=C(O)C(O)=C3O[C@]1(O)C(O)(O)C(=O)C1=C2C(=O)O[C@H]([C@@H](OC4=O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@]1([H])C1=C2O[C@@H]([C@@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C56H40O32/c57-18-2-1-12(3-20(18)59)43-27(66)6-14-19(58)10-21(60)32(44(14)84-43)33-34-35-36-31-17(9-26(65)40(70)46(31)88-56(36,81)55(79,80)49(34)73)53(77)87-48(47(33)86-54(35)78)45-28(83-50(74)13-4-22(61)37(67)23(62)5-13)11-82-51(75)15-7-24(63)38( 10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1?,?.0?,1?.0?,11]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-diox 1224.9 21629804 BXGC0010387 Guavin D C51H38O29 NCAYOGILTZXFSF-BTMBCJDBSA-N [H][C@@]12C3=C4C=C(O)C(O)=C3O[C@]1(O)C(O)(O)C(=O)C1=C2C(=O)O[C@H]([C@@H](OC4=O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2OC(C)=O)[C@]1([H])C1=C2O[C@@H]([C@@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C51H38O29/c1-11(52)75-25-10-74-46(67)14-6-21(57)34(61)37(64)26(14)27-15(7-22(58)35(62)38(27)65)47(68)77-41(25)44-43-30(29-20(56)9-18(54)13-5-24(60)39(76-40(13)29)12-2-3-17(53)19(55)4-12)31-32(49(70)78-43)33-28-16(48(69)79-44)8-23(59)36(63)42(28)8 10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1?,?.0?,1?.0?,11]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-diox 1114.83 BXGC0010388 Granatin A C34H24O22 BEAQEKRAXFQCBO-AHMBPAJWSA-N [H][C@@]12C3=CC(=O)[C@@](O)(OC4=C1C(=CC(O)=C4O)C(=O)O[C@@H]1[C@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)[C@H](O4)[C@H](OC3=O)[C@H]1O)C2(O)O InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2/t13-,18- 6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.12,1?.12?,31.0?,?.01?,1?.023,2?.02?,3?]nonatriaconta-4,6,8,10(15),11,13,23,25,27,33-decaene-3,16,22,32,35-pentone 784.54 BXGC0010389 Casuarictin C41H28O26 SWRFKGRMQVLMKA-JIZJWZDPSA-N OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]12 InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-20-yl 3,4,5-trihydroxybenzoate 936.65 73644 50250990 CHEMBL446979 BXGC0010390 Sanguiin H1 C34H26O22 WKPZPHSGAOCQCK-ZBMKENLISA-N O[C@@H]1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]12 InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)52-7-18-25(45)28-29(34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9)55-33(51)11-6-17(40)24(44)27(47)20(11)19-10(32(50)54-28)5-16(39)23(43)26(19)46/h1-6,18,25,28-29,34-47H,7H2/t18-,25-,28+,29-,34-/m1/s1 [3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.02,?.01?,1?]docosa-1(22),2(7),3,5,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate 786.56 101146656 BXGC0010391 Isostrictinin C27H22O18 MBPYHNAWMKVREM-BDYNXYCRSA-N OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H]1O InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23-,27+/m1/s1 3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,?.01?,1?]docosa-1(22),2(7),3,5,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate 634.45 13917513 BXGC0010392 Pinostilbenoside C21H24O8 IIISUZGWBIPYEJ-IHWYPQMZSA-N COC1=CC(\C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC(O)=C1 InChI=1S/C21H24O8/c1-27-16-9-13(8-14(23)10-16)3-2-12-4-6-15(7-5-12)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2- 2-{4-[(Z)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 404.41 131752597 BXGC0010393 Dictagymnin C14H18O UCSGFTQHJDOIND-UHFFFAOYSA-N CC(C)=CCOC1=CC=C(CC=C)C=C1 InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4,6-10H,1,5,11H2,2-3H3 1-[(3-methylbut-2-en-1-yl)oxy]-4-(prop-2-en-1-yl)benzene 202.29 85845705 BXGC0010394 [6]-Gingerdione C17H24O4 KMNVXQHNIWUUSE-UHFFFAOYSA-N CCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione 292.37 162952 CHEMBL2071439 BXGC0010395 [8]-Gingerdione C19H28O4 QDSRAFNZQKMHPZ-UHFFFAOYSA-N CCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C19H28O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,22H,3-9,11,14H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)dodecane-3,5-dione 320.42 14440537 BXGC0010396 [8]-Dehydrogingerdione C19H26O4 QOJHXMDTWFYFRL-LUAWRHEFSA-N CCCCCCCC(=O)CC(=O)\C=C/C1=CC(OC)=C(O)C=C1 InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3/b11-9- (1Z)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione 318.41 131752598 BXGC0010397 [12]-Gingerdione C23H36O4 SRGFWRMSKPVJOD-UHFFFAOYSA-N CCCCCCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C23H36O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,26H,3-13,15,18H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,5-dione 376.53 86251913 BXGC0010398 Tuberoside A (Ullucus tuberosus) C48H76O19 VQIUANBMNYRFDG-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)32(55)36(37(66-41)38(59)60)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-c 957.11 13919548 BXGC0010399 Medicoside I C52H84O22 OKEVWDLMMSVZPI-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C52H84O22/c1-47(2)13-15-52(46(66)74-43-39(65)36(62)34(60)27(18-53)69-43)16-14-50(5)23(24(52)17-47)7-8-30-48(3)11-10-31(49(4,22-55)29(48)9-12-51(30,50)6)71-44-40(33(59)26(57)21-68-44)73-45-41(37(63)35(61)28(19-54)70-45)72-42-38(64)32(58)25(56)20-6 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,1 1061.21 74177087 BXGC0010400 2-O-Galloylsucrose C19H26O15 LNFBBISCIPAUAE-UHFFFAOYSA-N OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C19H26O15/c20-3-9-12(26)14(28)15(32-17(30)6-1-7(23)11(25)8(24)2-6)18(31-9)34-19(5-22)16(29)13(27)10(4-21)33-19/h1-2,9-10,12-16,18,20-29H,3-5H2 2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate 494.4 14055563 BXGC0010401 6-O-Galloylsucrose C19H26O15 SNSUBUCSOCHKOG-UHFFFAOYSA-N OCC1OC(CO)(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C19H26O15/c20-3-9-13(26)16(29)19(5-21,33-9)34-18-15(28)14(27)12(25)10(32-18)4-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2 (6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate 494.4 14055557 BXGC0010402 1'-O-Galloylsucrose C19H26O15 XPQHIVBLCNQLEF-UHFFFAOYSA-N OCC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C19H26O15/c20-3-9-12(25)14(27)15(28)18(32-9)34-19(16(29)13(26)10(4-21)33-19)5-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2 [3,4-dihydroxy-5-(hydroxymethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 494.4 14055559 BXGC0010403 4'-O-Galloylsucrose C19H26O15 VQNOKSMTUKSLMO-UHFFFAOYSA-N OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C19H26O15/c20-3-9-12(26)13(27)14(28)18(31-9)34-19(5-22)16(29)15(10(4-21)33-19)32-17(30)6-1-7(23)11(25)8(24)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2 4-hydroxy-2,5-bis(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-3-yl 3,4,5-trihydroxybenzoate 494.4 14055553 BXGC0010404 6'-O-Galloylsucrose C19H26O15 WIFUDQQHRFOMBC-UHFFFAOYSA-N OCC1OC(OC2(CO)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C19H26O15/c20-3-9-12(25)14(27)15(28)18(32-9)34-19(5-21)16(29)13(26)10(33-19)4-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2 [3,4-dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 494.4 14055547 BXGC0010405 1-O-Galloylfructose C13H16O10 WMYZHISPRKXOOF-UHFFFAOYSA-N OC1COC(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C13H16O10/c14-6-1-5(2-7(15)9(6)17)12(20)22-4-13(21)11(19)10(18)8(16)3-23-13/h1-2,8,10-11,14-19,21H,3-4H2 (2,3,4,5-tetrahydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate 332.26 131752599 BXGC0010406 Theogallin C14H16O10 LDPLFHGGZNSKDS-UHFFFAOYSA-N OC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22) 1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid 344.27 4486613 BXGC0010407 beta-Sitosterol behenate C51H92O2 KESLVCKDQOQELG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C InChI=1S/C51H92O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h31,40-42,44-48H,8-30,32-39H2,1-7H3 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl docosanoate 737.28 15599871 BXGC0010408 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] C66H106O32 IGTFYSDYGNVEHK-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CCC6(C)CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3(C)C)C(O)=O)OC2CO)C(O)C(O)C1O InChI=1S/C66H106O32/c1-24-34(70)38(74)44(80)54(87-24)93-48-30(23-69)91-57(52(47(48)83)96-55-45(81)39(75)35(71)25(2)88-55)97-51-43(79)42(78)49(53(84)85)94-59(51)92-33-13-14-64(7)31(61(33,3)4)12-15-66(9)32(64)11-10-26-27-20-63(6,17-16-62(27,5)18-19-65(26,66 6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydro 1411.53 131752600 BXGC0010409 Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside] C42H66O16 AFLNGLSTOJPKJJ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O InChI=1S/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(51)52)25(38)9-10-40(24,39)5)58-34-30(50)28(48)31(23(18-44)56-34)57-33-29(49)27(47)26(46)22(17-43)55-33/h7,20-34,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54) 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid 826.96 14447545 BXGC0010410 Medicoside H C47H74O19 HLNPLLKKVMGOKC-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1O InChI=1S/C47H74O19/c1-20-28(51)31(54)33(56)37(62-20)64-35-29(52)24(50)19-61-39(35)66-41(60)47-14-12-42(2,3)16-22(47)21-8-9-26-43(4)17-23(49)36(65-38-34(57)32(55)30(53)25(18-48)63-38)46(7,40(58)59)27(43)10-11-45(26,6)44(21,5)13-15-47/h8,20,22-39,48-57H,9-1 8a-[({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-car 943.08 14431925 BXGC0010411 Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester C52H80O24 RPWKGRUCXRZSSG-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21, 6-{[4-carboxy-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4 1089.18 14779968 BXGC0010412 Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester C52H82O23 VHMKOKUNAPLSBJ-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)1 8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,1 1075.19 14779974 BXGC0010413 Medicoside L C60H96O30 RXOLZUNGPCPEOV-UHFFFAOYSA-N CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)C(CO)OC3OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C(O)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C60H96O30/c1-22-32(66)37(71)41(75)48(81-22)86-44-36(70)29(21-64)85-52(46(44)88-49-42(76)38(72)33(67)26(18-61)82-49)87-45-40(74)35(69)28(20-63)84-51(45)89-47-25(65)17-56(4)30-9-8-23-24-16-55(2,3)12-14-60(24,54(80)90-50-43(77)39(73)34(68)27(19-62)8 3-[(4,5-dihydroxy-3-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy- 1297.39 14587733 BXGC0010414 Medicagenic acid 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester C46H72O18 NVYDZIYMAONXJL-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C46H72O18/c1-20-33(62-36-31(53)28(50)24(48)18-59-36)30(52)32(54)37(61-20)63-34-29(51)25(49)19-60-38(34)64-40(58)46-14-12-41(2,3)16-22(46)21-8-9-26-42(4)17-23(47)35(55)45(7,39(56)57)27(42)10-11-44(26,6)43(21,5)13-15-46/h8,20,22-38,47-55H,9-19H2,1- 8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid 913.05 131752601 BXGC0010415 Medicagenic acid 3-O-[b-D-glucosyl-(1->2)-b-D-glucoside] 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester C58H92O28 GKRMBTQHEPCVKU-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C58H92O28/c1-22-42(82-46-39(71)32(64)26(62)20-77-46)38(70)41(73)47(79-22)83-43-33(65)27(63)21-78-49(43)86-52(76)58-14-12-53(2,3)16-24(58)23-8-9-30-54(4)17-25(61)45(57(7,51(74)75)31(54)10-11-56(30,6)55(23,5)13-15-58)85-50-44(37(69)35(67)29(19-60)8 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexam 1237.33 14779976 BXGC0010416 Epigallocatechin 3,3'-digallate C29H22O15 LGGSDHMXURUIDJ-YIXXDRMTSA-N OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(44-29(41)12-4-18(34)25(38)19(35)5-12)27(42-21(14)8-13)10-1-20(36)26(39)22(6-10)43-28(40)11-2-16(32)24(37)17(33)3-11/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1 (2R,3R)-2-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 610.48 467300 CHEMBL352134 BXGC0010417 Epigallocatechin 3,4'-digallate C29H22O15 LPOACLRSLAMIRP-ZEQKJWHPSA-N OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)C(O)=C1 InChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(43-28(40)11-3-16(32)24(38)17(33)4-11)26(42-22(14)8-13)10-1-20(36)27(21(37)2-10)44-29(41)12-5-18(34)25(39)19(35)6-12/h1-8,23,26,30-39H,9H2/t23-,26-/m1/s1 (2R,3R)-2-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 610.48 467301 CHEMBL159691 BXGC0010418 Procyanidin B5 3,3'-digallate C44H34O20 LFBGVECYPPCVDS-QNPRKUGLSA-N OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)C=C2O)C(O)=C1 InChI=1S/C44H34O20/c45-19-11-25(50)34-32(12-19)62-41(16-2-4-22(47)24(49)6-16)42(64-44(60)18-9-29(54)39(58)30(55)10-18)36(34)35-26(51)14-31-20(37(35)56)13-33(40(61-31)15-1-3-21(46)23(48)5-15)63-43(59)17-7-27(52)38(57)28(53)8-17/h1-12,14,33,36,40-42,45-58H, (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 882.73 3086518 BXGC0010419 Prodelphinidin B5 3,3'-digallate C44H34O22 LXQFRGHXODSYNA-UHFFFAOYSA-N OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C=C1O InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,4 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 914.73 13270037 BXGC0010420 Epiafzelechin-(4beta->6)-epigallocatechin 3,3'-digallate C44H34O20 BZQGRVQEWHQYDX-UHFFFAOYSA-N OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C=C1O InChI=1S/C44H34O20/c45-19-3-1-15(2-4-19)41-42(64-44(60)18-9-28(53)39(58)29(54)10-18)35(33-22(47)11-20(46)12-31(33)62-41)34-23(48)14-30-21(36(34)55)13-32(40(61-30)16-5-24(49)37(56)25(50)6-16)63-43(59)17-7-26(51)38(57)27(52)8-17/h1-12,14,32,35,40-42,45-58H, 4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 882.73 14521010 BXGC0010421 Epicatechin-(4beta->6)-epigallocatechin 3,3'-digallate C44H34O21 MCKUYLHAXMDCFO-XREIVNNOSA-N OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C=C2O)C(O)=C1 InChI=1S/C44H34O21/c45-18-10-22(48)33-31(11-18)63-41(14-1-2-20(46)21(47)3-14)42(65-44(61)17-8-28(54)39(59)29(55)9-17)35(33)34-23(49)13-30-19(36(34)56)12-32(40(62-30)15-4-24(50)37(57)25(51)5-15)64-43(60)16-6-26(52)38(58)27(53)7-16/h1-11,13,32,35,40-42,45-5 (2R,3R,4S)-4-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 898.73 101834717 BXGC0010422 Epicatechin-(4beta->8)-epigallocatechin 3-gallate C37H30O17 BUOLDWJIICQRBU-UHFFFAOYSA-N OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2 8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 746.62 14521001 BXGC0010423 Epicatechin-(4beta->8)-epigallocatechin 3,3'-digallate C44H34O21 FUNWNVWJOMCWIL-WZPNJOEPSA-N OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@@H](C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(14-1-2-20(46)22(48)3-14)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)15-4-25(51)36(57)26(52)5-15/h1-11,13,32,35,39-40,42,4 (2R,3R,4R)-4-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 898.73 11622083 BXGC0010424 Mangiferin 6'-gallate C26H22O15 PIAVWKNSDNBFSQ-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O InChI=1S/C26H22O15/c27-9-3-8-14(4-10(9)28)40-15-5-11(29)17(22(35)18(15)19(8)32)25-24(37)23(36)21(34)16(41-25)6-39-26(38)7-1-12(30)20(33)13(31)2-7/h1-5,16,21,23-25,27-31,33-37H,6H2 [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 574.44 131752602 BXGC0010425 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside) C19H20O12 WVHDGXKUZIDTIN-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=CC(O)=C2)C1O InChI=1S/C19H20O12/c20-8-3-9(21)5-10(4-8)30-19-17(27)16(26)15(25)13(31-19)6-29-18(28)7-1-11(22)14(24)12(23)2-7/h1-5,13,15-17,19-27H,6H2 [6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 440.35 131752603 BXGC0010426 Peumoside C27H30O15 LFJUOZMJVFOFOV-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)C(OC3OCC(O)C(O)C3O)=C(OC2=C1)C1=CC(OC2OC(C)C(O)C(O)C2O)=C(O)C=C1 InChI=1S/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)41-15-5-10(3-4-12(15)28)24-25(42-26-22(35)19(32)14(30)8-38-26)20(33)17-13(29)6-11(37-2)7-16(17)40-24/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3 5-hydroxy-2-{4-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-7-methoxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 594.52 131752604 BXGC0010427 Xanthotoxol geranyl ether C21H22O4 SOVNCTNQAWWYAQ-OQLLNIDSSA-N CC(C)=CCC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ 9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one 338.4 5317564 50361381 CHEMBL1412710 BXGC0010428 Neocretanin C20H20O13 QNCVLUMAFVDLOF-UHFFFAOYSA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=O)C=C2O)C(O)C1O InChI=1S/C20H20O13/c21-5-7-1-11(24)18(12(25)2-7)33-20-17(29)16(28)15(27)13(32-20)6-31-19(30)8-3-9(22)14(26)10(23)4-8/h1-5,13,15-17,20,22-29H,6H2 [6-(4-formyl-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 468.37 131752605 BXGC0010429 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside C29H30O17 HGBGRHUFMIOHAP-UHFFFAOYSA-N COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3 [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 650.54 131752606 BXGC0010430 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-cinnamoylglucoside] C32H32O12 AHLBWJHZDLMJOJ-SDNWHVSQSA-N CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1 InChI=1S/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+ 4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-({[(2E)-3-phenylprop-2-enoyl]oxy}methyl)oxan-3-yl 3,4,5-trihydroxybenzoate 608.59 14345589 BXGC0010431 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] C30H30O15 GLAXWGBAKGLFEU-UHFFFAOYSA-N CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1 InChI=1S/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3 {3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate 630.55 14345585 BXGC0010432 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloyl-6-p-coumaroylglucoside] C32H32O13 QIEOAEKNEKYVTH-MDWZMJQESA-N CC(=O)CCC1=CC=C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1 InChI=1S/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3/b13-8+ 4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoate 624.59 14345587 BXGC0010433 Luteone 7-glucoside C26H28O11 DOIIPZVFYVWPPS-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C(OC=C(C2=O)C2=C(O)C=C(O)C=C2)C=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C26H28O11/c1-11(2)3-5-14-17(36-26-25(34)24(33)23(32)19(9-27)37-26)8-18-20(21(14)30)22(31)15(10-35-18)13-6-4-12(28)7-16(13)29/h3-4,6-8,10,19,23-30,32-34H,5,9H2,1-2H3 3-(2,4-dihydroxyphenyl)-5-hydroxy-6-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 516.49 131752607 BXGC0010434 Hexadecyl ferulate C26H42O4 ZISDTRGMDDVTKY-ZZEZOPTASA-N CCCCCCCCCCCCCCCCOC(=O)\C=C/C1=CC(OC)=C(O)C=C1 InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26(28)20-18-23-17-19-24(27)25(22-23)29-2/h17-20,22,27H,3-16,21H2,1-2H3/b20-18- hexadecyl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 418.61 14522983 BXGC0010435 Licoricesaponin G2 C42H62O17 WBQVRPYEEYUEBQ-UHFFFAOYSA-N CC12CCC(C)(CC1C1=CC(=O)C3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid 838.93 73157181 BXGC0010436 Frangulatrioside A C33H40O19 YZCAVCYYHPLAIN-UHFFFAOYSA-N CC1OC(OC2C(C)OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)32(47-10)51-28-11(2)48-31(27(45)24(28)42)46-9-17-20(38)23(41)26(44)33(50-17)52-30-21(39)18-15(36)7-14(35)8-16(18)49-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3 3-({6-[({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 740.66 BXGC0010437 Kaempferol 3-rhamnoside 7-xyloside C26H28O14 WIALSWOBTZTJMW-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(OC4OCC(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)40-24-19(32)16-13(28)6-12(38-25-21(34)18(31)14(29)8-36-25)7-15(16)39-23(24)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 564.49 14334866 BXGC0010438 Kaempferol 3-rhamnoside 7-galacturonide C27H28O16 MKGZGCPBKPSTST-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H28O16/c1-8-15(30)17(32)20(35)26(39-8)42-23-16(31)14-12(29)6-11(7-13(14)41-22(23)9-2-4-10(28)5-3-9)40-27-21(36)18(33)19(34)24(43-27)25(37)38/h2-8,15,17-21,24,26-30,32-36H,1H3,(H,37,38) 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 608.5 14309756 BXGC0010439 Kaempferol 3-rhamnoside 4'-xyloside C26H28O14 JNCDGNJMRRVEGE-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(OC3OCC(O)C(O)C3O)C=C2)C(O)C(O)C1O InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)40-24-19(32)16-13(28)6-11(27)7-15(16)39-23(24)10-2-4-12(5-3-10)38-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3 5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-{4-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-4H-chromen-4-one 564.49 74978072 BXGC0010440 Gallic acid 3-glucoside C13H16O10 XRCRYNCPNYQMOB-UHFFFAOYSA-N OCC1OC(OC2=CC(=CC(O)=C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C13H16O10/c14-3-7-9(17)10(18)11(19)13(23-7)22-6-2-4(12(20)21)1-5(15)8(6)16/h1-2,7,9-11,13-19H,3H2,(H,20,21) 3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid 332.26 14345564 BXGC0010441 6''-Malonylglycitin C25H24O13 OWMHCYFEIJPHFB-GOZZSVHWSA-N COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/t18-,22-,23+,24-,25-/m1/s1 3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid 532.45 23724657 BXGC0010442 xi-3-Hydroxy-2-oxobutanoic acid C4H6O4 QWZIITCYKKSZGN-UHFFFAOYSA-N CC(O)C(=O)C(O)=O InChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8) 3-hydroxy-2-oxobutanoic acid 118.09 188958 BXGC0010443 Gallic acid 3-O-(6-galloylglucoside) C20H20O14 NRQUZRZEYPSZEY-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(=CC(O)=C2O)C(O)=O)C1O InChI=1S/C20H20O14/c21-8-2-7(3-9(22)13(8)24)19(31)32-5-12-15(26)16(27)17(28)20(34-12)33-11-4-6(18(29)30)1-10(23)14(11)25/h1-4,12,15-17,20-28H,5H2,(H,29,30) 3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid 484.36 73157749 BXGC0010444 Gallic acid 4-O-(6-galloylglucoside) C20H20O14 YWUUUONTCOYVTR-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(C=C2O)C(O)=O)C1O InChI=1S/C20H20O14/c21-8-3-7(4-9(22)13(8)25)19(31)32-5-12-14(26)15(27)16(28)20(33-12)34-17-10(23)1-6(18(29)30)2-11(17)24/h1-4,12,14-16,20-28H,5H2,(H,29,30) 3,5-dihydroxy-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)benzoic acid 484.36 73157750 BXGC0010445 Epicatechin 3-p-hydroxybenzoate C22H18O8 HRNWMQFQEGGZKA-NHCUHLMSSA-N OC1=CC=C(C=C1)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O InChI=1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2/t20-,21-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 4-hydroxybenzoate 410.37 10764037 BXGC0010446 Soyasapogenol B 3-O-b-D-glucuronide C36H58O9 NARQRJFIZNOSJV-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43) 3,4,5-trihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid 634.84 13632903 BXGC0010447 Bersimoside I C60H98O28 OGJALRFDUFLIDX-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C60H98O28/c1-23-33(65)37(69)43(75)50(79-23)86-47-40(72)36(68)28(21-63)82-53(47)88-48-42(74)41(73)45(49(77)78)85-54(48)83-31-12-13-57(5)29(58(31,6)22-64)11-14-60(8)30(57)10-9-24-25-17-55(2,3)18-32(56(25,4)15-16-59(24,60)7)84-52-46(39(71)35(67)27(2 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-[(9-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2 1267.4 131752608 BXGC0010448 Dehydrosoyasaponin I C48H76O18 CROUPKILZUPLQA-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(=O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-4 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2 941.11 15608214 BXGC0010449 2''-(6''-p-Coumaroylglucosyl)quercitrin C36H36O18 LSMKTLJKBSXMMR-RUDMXATFSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C36H36O18/c1-14-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)13-49-24(42)9-4-15-2-6-17(37)7-3-15)36(50-14)53-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+ {6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 756.66 89380295 BXGC0010450 Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside C29H32O16 HXCHGMPJLNBHOE-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(C)C(OC(C)=O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O InChI=1S/C29H32O16/c1-9-19(34)21(36)23(38)28(40-9)43-13-7-16(33)18-17(8-13)44-26(12-4-5-14(31)15(32)6-12)27(20(18)35)45-29-24(39)22(37)25(10(2)41-29)42-11(3)30/h4-10,19,21-25,28-29,31-34,36-39H,1-3H3 6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate 636.55 74978214 BXGC0010451 Citrusin D C16H22O8 JOIDTHZGWZZGMU-IHWYPQMZSA-N COC1=C(O)C=CC(\C=C/COC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2- 2-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 342.34 131752609 BXGC0010452 Quercetin 7-glucuronoside 3-sophoroside C33H38O23 MBLCMVKVVNMTFV-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49) 6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 802.64 74978169 BXGC0010453 3,7-Dimethylquercetin 5-glucoside C23H24O12 IRESPESAHWABCC-UHFFFAOYSA-N COC1=CC2=C(C(=O)C(OC)=C(O2)C2=CC(O)=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C23H24O12/c1-31-10-6-13-16(14(7-10)34-23-20(30)19(29)17(27)15(8-24)35-23)18(28)22(32-2)21(33-13)9-3-4-11(25)12(26)5-9/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3 2-(3,4-dihydroxyphenyl)-3,7-dimethoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 492.43 74978422 BXGC0010454 Tetramethylquercetin 3-rutinoside C31H38O16 MEJNXDYVXPUWEN-UHFFFAOYSA-N COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1 InChI=1S/C31H38O16/c1-12-21(32)24(35)26(37)30(44-12)43-11-19-22(33)25(36)27(38)31(46-19)47-29-23(34)20-17(42-5)9-14(39-2)10-18(20)45-28(29)13-6-7-15(40-3)16(8-13)41-4/h6-10,12,19,21-22,24-27,30-33,35-38H,11H2,1-5H3 2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 666.62 74978435 BXGC0010455 Pollenin B C22H22O12 ATOXWOVZPMMCKB-UHFFFAOYSA-N COC1=C(O)C2=C(C(O)=C1)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(O2)C1=CC=C(O)C=C1 InChI=1S/C22H22O12/c1-31-11-6-10(25)13-16(28)21(34-22-18(30)17(29)14(26)12(7-23)32-22)19(33-20(13)15(11)27)8-2-4-9(24)5-3-8/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 478.4 74978527 BXGC0010456 Pollenin A C15H10O7 ZDOTZEDNGNPOEW-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(O)=C2O1 InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 302.24 5280544 50304350 CHEMBL611029 BXGC0010457 Ichangin 4-glucoside C32H42O14 MUZOGCSYWJPGRB-UHFFFAOYSA-N CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C11COC(=O)CC1OC1OC(CO)C(O)C(O)C1O InChI=1S/C32H42O14/c1-28(2,40)17-9-18(34)30(4)16(5-7-29(3)24(14-6-8-41-12-14)45-26(39)25-32(29,30)46-25)31(17)13-42-20(35)10-19(31)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38,40H,5,7,9-11,13H2,1-4H3 11'-(furan-3-yl)-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.01,1?.02,?]pentadecane]-3',6,13'-trione 650.67 131752610 BXGC0010458 (E)-Resveratrol 4'-(2''-galloylglucoside) C27H26O12 MKFHDMUYMGGIRI-UPHRSURJSA-N OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C27H26O12/c28-12-21-23(34)24(35)25(39-26(36)15-9-19(31)22(33)20(32)10-15)27(38-21)37-18-5-3-13(4-6-18)1-2-14-7-16(29)11-17(30)8-14/h1-11,21,23-25,27-35H,12H2/b2-1- 2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate 542.49 131752611 BXGC0010459 Capsianoside G C70H114O28 ZFVCQAZTCYDXDU-CLLGTIJNSA-N CC1OC(OCC2OC(OC3C(O)C(C)OC(OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CCC(C)(OC4OC(CO)C(O)C(O)C4O)C=C)C3O)C(O)C(O)C2O)C(OC(=O)C(\C)=C\C(O)C\C(C)=C\CC\C(C)=C\CCC(C)(OC2OC(CO)C(O)C(O)C2O)C=C)C(O)C1O InChI=1S/C70H114O28/c1-13-69(11,97-66-58(84)53(79)50(76)45(32-71)92-66)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)61(49(75)43(10)90-64)96-65-57(83)55(81)52(78)47(94-65)35-89-68-62(56(82)48(74)42(9)91-68)95-63(87)41(8)31-44(73)30-39(6)24-16-2 2-({6-[(3,5-dihydroxy-2-methyl-6-{[(2Z,6E,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E)-4-h 1403.64 131752612 BXGC0010460 2'-Hydroxydaidzein 4',7-diglucoside C27H30O15 DNPGZHRLHFUCNR-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C(C=C2)C2=COC3=C(C=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C2=O)C(O)C(O)C1O InChI=1S/C27H30O15/c28-7-17-20(32)22(34)24(36)26(41-17)39-10-1-3-12(15(30)5-10)14-9-38-16-6-11(2-4-13(16)19(14)31)40-27-25(37)23(35)21(33)18(8-29)42-27/h1-6,9,17-18,20-30,32-37H,7-8H2 3-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 594.52 131752613 BXGC0010461 Myricanene B 5-[arabinosyl-(1->6)-glucoside] C32H42O13 CKGPMQKYPJTHRX-GQCTYLIASA-N COC1=C(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(C\C=C\CCCC2)=C1 InChI=1S/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h4,6,10-13,21-27,31-39H,3,5,7-9,14-15H2,1-2H3/b6-4+ 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(11E)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaen-5-yl]oxy}oxane-3,4,5-triol 634.67 131752614 BXGC0010462 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol C22H28O7 JJVOBQHHQSQIMW-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1OC InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3 4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,6-dimethoxyphenol 404.45 24066897 BXGC0010463 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanol C22H28O7 FIUKDYRAJAEJPH-UHFFFAOYSA-N COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(O)=C(OC)C(OC)=C1 InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3 5-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,3-dimethoxyphenol 404.45 73834301 BXGC0010464 Myricanene A 5-[arabinosyl-(1->6)-glucoside] C32H42O13 YPIDUTRPMROMSO-ARJAWSKDSA-N COC1=C(OC)C2=CC(CCC\C=C/CCC3=CC=C(O)C2=C3)=C1OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h3-4,10-13,21-27,31-39H,5-9,14-15H2,1-2H3/b4-3- 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[(10E)-17-hydroxy-3,4-dimethoxytricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-5-yl]oxy}oxane-3,4,5-triol 634.67 BXGC0010465 Azukisaponin III C42H66O15 FXYSHYMHTAACSV-UHFFFAOYSA-N CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53 6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 810.98 4483254 BXGC0010466 alpha-Chaconine C45H73NO14 TYNQWWGVEGFKRU-UHFFFAOYSA-N CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3 2-{[4-hydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.0?,1?.01?,23.01?,22]tetracos-4-en-7-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 852.06 4115417 BXGC0010467 Methyl 6-O-galloyl-beta-D-glucopyranoside C14H18O10 FNCIIGZVDLRIDE-UHFFFAOYSA-N COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C14H18O10/c1-22-14-12(20)11(19)10(18)8(24-14)4-23-13(21)5-2-6(15)9(17)7(16)3-5/h2-3,8,10-12,14-20H,4H2,1H3 (3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate 346.29 78385296 BXGC0010468 Panaquinquecol 5 C14H18O TVKDYKYMRUCXKP-UHFFFAOYSA-N C=CCCCCCC1OC1CC#CC#C InChI=1S/C14H18O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2-3,13-14H,1,5,7-8,10-12H2 2-(hept-6-en-1-yl)-3-(penta-2,4-diyn-1-yl)oxirane 202.29 180093 BXGC0010469 Dihydroprudomenin C23H26O12 MUNCRDHDUBYFAO-UHFFFAOYSA-N COC1=CC=C(C=C1)C1OC2=C(C(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2OC)C(=O)C1O InChI=1S/C23H26O12/c1-31-10-5-3-9(4-6-10)20-18(29)16(27)14-11(25)7-12(21(32-2)22(14)35-20)33-23-19(30)17(28)15(26)13(8-24)34-23/h3-7,13,15,17-20,23-26,28-30H,8H2,1-2H3 3,5-dihydroxy-8-methoxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 494.45 131752616 BXGC0010470 Ginsenoyne D C17H26O2 WDZQEROINMBCOK-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#CC(O)CC InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-ol 262.39 5317635 BXGC0010471 Methyl (Z,Z)-10-hydroxy-2,8-decadiene-4,6-diynoate C11H10O3 KDEVFRDBFLWTKI-CDJQDVQCSA-N COC(=O)\C=C\C#CC#C\C=C\CO InChI=1S/C11H10O3/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h6-9,12H,10H2,1H3/b8-6+,9-7+ methyl (2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoate 190.2 101412911 BXGC0010472 (??)-Flufenprox C24H22ClF3O3 RURQAJURNPMSSK-UHFFFAOYSA-N CCOC1=CC=C(C=C1)C(COCC1=CC(OC2=CC=C(Cl)C=C2)=CC=C1)C(F)(F)F InChI=1S/C24H22ClF3O3/c1-2-30-20-10-6-18(7-11-20)23(24(26,27)28)16-29-15-17-4-3-5-22(14-17)31-21-12-8-19(25)9-13-21/h3-14,23H,2,15-16H2,1H3 1-(3-{[3-(4-chlorophenoxy)phenyl]methoxy}-1,1,1-trifluoropropan-2-yl)-4-ethoxybenzene 450.88 86103 BXGC0010473 3,7-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al C31H50O4 AEUOCNAZOMRXEC-NTEUORMPSA-N COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C(O)C=C4C(CCC(O)C4(C)C)C3(CCC12C)C=O InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+ 5,9-dihydroxy-14-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-6,6,11,15-tetramethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-ene-1-carbaldehyde 486.73 14807340 BXGC0010474 Quercetin 3-(3R-glucosylrutinoside) C33H40O21 XEFNBVWDOQCMSG-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3 3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 772.66 44715854 BXGC0010475 Isolimonic acid 16->17-lactone C26H32O9 SZSLZBYOLTYIOE-UHFFFAOYSA-N CC1(C)OCC2(C(O)CC(O)=O)C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1 InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15,12-33-22)17(28)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)34-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28H,5,7,9-10,12H2,1-4H3,(H,29,30) 3-[7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,?.02,?.012,1?]octadecan-12-yl]-3-hydroxypropanoic acid 488.53 25022666 BXGC0010476 Isolimonic acid glucoside C32H44O15 KEITVHVZENPMPG-UHFFFAOYSA-N CC1(C)OCC2(C(O)CC(O)=O)C1CC(=O)C1(C)C2CCC(C)(C(OC2OC(CO)C(O)C(O)C2O)C2=COC=C2)C11OC1C(O)=O InChI=1S/C32H44O15/c1-28(2)17-9-18(34)30(4)16(31(17,13-44-28)19(35)10-20(36)37)5-7-29(3,32(30)25(47-32)26(41)42)24(14-6-8-43-12-14)46-27-23(40)22(39)21(38)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,38-40H,5,7,9-11,13H2,1-4H3,(H,36,37)(H,41,42) 9b-(2-carboxy-1-hydroxyethyl)-7-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-3,3,5a,7-tetramethyl-5-oxo-decahydro-1H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid 668.68 131752617 BXGC0010477 5-O-Galloylhamamelofuranose C13H16O10 VGGLWNMXAJJMPA-UHFFFAOYSA-N OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O InChI=1S/C13H16O10/c14-4-13(21)10(18)8(23-12(13)20)3-22-11(19)5-1-6(15)9(17)7(16)2-5/h1-2,8,10,12,14-18,20-21H,3-4H2 [3,4,5-trihydroxy-4-(hydroxymethyl)oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 332.26 131752618 BXGC0010478 1,2'-Di-O-galloylhamamelofuranose C20H20O14 YLVZUMVQGWGBQX-UHFFFAOYSA-N OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O InChI=1S/C20H20O14/c21-5-13-16(28)20(31,6-32-17(29)7-1-9(22)14(26)10(23)2-7)19(33-13)34-18(30)8-3-11(24)15(27)12(25)4-8/h1-4,13,16,19,21-28,31H,5-6H2 3,4-dihydroxy-5-(hydroxymethyl)-3-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl 3,4,5-trihydroxybenzoate 484.36 131752619 BXGC0010479 1,2',5-Tri-O-galloylhamamelofuranose C27H24O18 LSTGMXWAKWGYPI-UHFFFAOYSA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(38)42-7-18-22(37)27(41,8-43-24(39)10-3-14(30)20(35)15(31)4-10)26(44-18)45-25(40)11-5-16(32)21(36)17(33)6-11/h1-6,18,22,26,28-37,41H,7-8H2 [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.47 131752620 BXGC0010480 Kurigalin C27H24O18 AFXUNCBGZGFPOZ-UHFFFAOYSA-N OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(38)42-7-18-22(37)27(26(41)44-18,45-25(40)11-5-16(32)21(36)17(33)6-11)8-43-24(39)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-37,41H,7-8H2 [3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.47 131752621 BXGC0010481 3-O-Galloylhamamelitannin C27H24O18 KCQFLGUEZXYOER-UHFFFAOYSA-N OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2 [4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.47 13270020 BXGC0010482 1,2',3,5-Tetra-O-galloylhamamelofuranose C34H28O22 ROGCBAYDUGZLLG-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H28O22/c35-15-1-11(2-16(36)24(15)43)29(47)52-9-23-28(55-31(49)13-5-19(39)26(45)20(40)6-13)34(51,10-53-30(48)12-3-17(37)25(44)18(38)4-12)33(54-23)56-32(50)14-7-21(41)27(46)22(42)8-14/h1-8,23,28,33,35-46,51H,9-10H2 [4-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 788.57 131752622 BXGC0010483 Castalagin C41H26O26 UDYKDZHZAKSYCO-JLQXGYSZSA-N O[C@H]1[C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C3=C1C(=O)O[C@H]2[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@H]1OC(=O)C1=C3C(O)=C(O)C(O)=C1 InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.13?,?2.02,2?.0?,1?.011,1?.023,2?.033,??.03?,3?]hexatetraconta-5(10),6,8,11(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pen 934.63 12302513 50250997 CHEMBL504485 BXGC0010484 Vescalagincarboxylic acid C42H26O27 ZTOKIAYQNMCRRX-UHFFFAOYSA-N OC(=O)C1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O InChI=1S/C42H26O27/c43-8-1-5-12(25(49)22(8)46)13-6(2-9(44)23(47)26(13)50)40(62)67-34-11(4-65-38(5)60)66-39(61)7-3-10(45)24(48)27(51)14(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.13?,?2.02,2?.0?,1?.011,1?.023,2?.033,??.03?,3?]hexatetraconta-5(10),6,8,11(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadeca 962.64 BXGC0010485 Degalloylrugosin F C75H52O48 XLMXBOORKDWPAX-XOTKBWIBSA-N O[C@@H]1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]4O[C@@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)O[C@H]5[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@H]2[C@@H]2OC( InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)119-62-60-35(13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(70(107)118-60)6-28(81)45(89)52(37)96)116-75(64(62)122-66(103)15-3-25(78)43(87)26(79)4-15)123-73(110)22-10-32(85)49(93)57(101)58(22)114-33- 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxahep 1721.19 BXGC0010486 Ethyl brevifolincarboxylate C15H12O8 JSEPSLOCPQODTM-UHFFFAOYSA-N CCOC(=O)C1CC(=O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2 InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3 ethyl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate 320.25 5487248 50415048 CHEMBL567077 BXGC0010487 6''-(4-Carboxy-3-hydroxy-3-methylbutanoyl)hyperin C27H28O16 FMMBDZGNMFRGMV-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33) 5-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 608.5 73829993 BXGC0010488 6''-Acetylhyperin 7-rhamnoside C29H32O17 QBFLREGYLMFMCL-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7,9,17,19-20,22-25,28-29,31-35,37-40H,8H2,1-2H3 (6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate 652.55 14353459 BXGC0010489 Methyl dihydrophaseate C16H24O5 QNMHUZMKLBWTQM-LCAICKDSSA-N COC(=O)\C=C(/C)\C=C\C1(O)C2(C)COC1(C)CC(O)C2 InChI=1S/C16H24O5/c1-11(7-13(18)20-4)5-6-16(19)14(2)8-12(17)9-15(16,3)21-10-14/h5-7,12,17,19H,8-10H2,1-4H3/b6-5+,11-7+ methyl (2E,4E)-5-{3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl}-3-methylpenta-2,4-dienoate 296.36 131752623 BXGC0010490 Grandinin C46H34O30 ZVFDKYBWZMATCT-UHFFFAOYSA-N OC1COC(O)(C(O)C1O)C1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O InChI=1S/C46H34O30/c47-9-1-6-14(28(55)24(9)51)15-7(2-10(48)25(52)29(15)56)43(67)74-37-13(5-71-41(6)65)73-42(66)8-3-11(49)26(53)30(57)16(8)17-20-18(32(59)35(62)31(17)58)19-21-22(34(61)36(63)33(19)60)23(38(75-45(21)69)39(37)76-44(20)68)46(70)40(64)27(54)12( 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-(2,3,4,5-tetrahydroxyoxan-2-yl)-3,18,21,41,43-pentaoxanonacyclo[27.13.3.13?,?2.02,2?.0?,1?.011,1?.023,2?.033,??.03?,3?]hexatetraconta-5(10),6,8,11(16),12,14,23(28),24,26,29,31,33(45),34(39),35, 1066.74 BXGC0010491 4-(4-Hydroxyphenyl)-2-butanone O-[2-galloylglucoside] C23H26O11 KHUVRRVIZOSFTI-UHFFFAOYSA-N CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1 InChI=1S/C23H26O11/c1-11(25)2-3-12-4-6-14(7-5-12)32-23-21(20(30)19(29)17(10-24)33-23)34-22(31)13-8-15(26)18(28)16(27)9-13/h4-9,17,19-21,23-24,26-30H,2-3,10H2,1H3 4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl 3,4,5-trihydroxybenzoate 478.45 14345583 BXGC0010492 Chrysaloin C21H22O8 RZCVGOHQLRNJKQ-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1OC(CO)C(O)C(O)C1O InChI=1S/C21H22O8/c1-8-5-10-14(21-20(28)19(27)17(25)13(7-22)29-21)9-3-2-4-11(23)15(9)18(26)16(10)12(24)6-8/h2-6,13-14,17,19-25,27-28H,7H2,1H3 1,8-dihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one 402.39 15582573 BXGC0010493 Armillarin C24H30O6 ISKWRTCZWOXOOF-UHFFFAOYSA-N COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C=C(C=O)C23O)C(C)=C1 InChI=1S/C24H30O6/c1-13-6-16(29-5)8-18(26)20(13)21(27)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)28/h6-8,12,14,17,19,26,28H,9-11H2,1-5H3 3-formyl-2a-hydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate 414.49 53462326 BXGC0010494 Americanol A C18H18O6 NKYXNCKZTCGVJJ-UPHRSURJSA-N OC\C=C/C1=CC2=C(OC(C(CO)O2)C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1- 4-[3-(hydroxymethyl)-6-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol 330.33 131752624 BXGC0010495 Piceatannol 3,4'-diglucoside C26H32O14 UWGYRKQDXBYOFK-UPHRSURJSA-N OCC1OC(OC2=CC(\C=C/C3=CC(O)=C(OC4OC(CO)C(O)C(O)C4O)C=C3)=CC(O)=C2)C(O)C(O)C1O InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-6-12(5-13(29)8-14)2-1-11-3-4-16(15(30)7-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1- 2-{3-hydroxy-5-[(Z)-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 568.52 131752625 BXGC0010496 Methyl 2,6-dihydroxy-4-quinolinecarboxylate C11H9NO4 VMFVSNYOKIVXJO-UHFFFAOYSA-N COC(=O)C1=CC(O)=NC2=C1C=C(O)C=C2 InChI=1S/C11H9NO4/c1-16-11(15)8-5-10(14)12-9-3-2-6(13)4-7(8)9/h2-5,13H,1H3,(H,12,14) methyl 2,6-dihydroxyquinoline-4-carboxylate 219.19 10331015 CHEMBL484460 BXGC0010497 6,7-Dihydro-7-hydroxyciguatoxin C60H88O20 GMAVVBHHYUTPNO-QOXWLJPHSA-N CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC(O)CC(OC1C%10O)\C=C/C(O)CO InChI=1S/C60H88O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-3 (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.03,2?.0?,2?.0?,22.01?,2?.012,1?.03?,??.03?,??.03?,?2.0??,??.0?2,??]hexacontane-45,2'-oxolane]-4,23,29-triene-4',14,1 1129.33 131752627 BXGC0010498 7-Oxociguatoxin C60H86O20 UNXJZYZQFRPZGK-QOXWLJPHSA-N CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC(=O)CC(OC1C%10O)\C=C/C(O)CO InChI=1S/C60H86O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-3 (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.03,2?.0?,2?.0?,22.01?,2?.012,1?.03?,??.03?,??.03?,?2.0??,??.0?2,??]hexacontane-45,2'-oxolan 1127.31 131752628 BXGC0010499 3-Hydroxy-7-oxociguatoxin C60H88O21 APFIPUUCQMNOEB-SREVYHEPSA-N CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC(=O)CC(CC(O)C(O)CO)OC1C%10O InChI=1S/C60H88O21/c1-26-14-41-43(20-48-54(78-41)28(3)52(67)58-55(79-48)27(2)29(4)60(81-58)23-31(63)25-69-60)74-45-22-51-59(5,80-46(45)15-26)50(66)21-44-36(76-51)9-7-6-8-35-37(73-44)10-11-39-38(71-35)12-13-40-42(72-39)19-49-57(77-40)53(68)56-47(75-49)17-3 (29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(2,3,4-trihydroxybutyl)-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.03,2?.0?,2?.0?,22.01?,2?.012,1?.03?,??.03?,??.03?,?2.0??,??.0?2,??]hexacontane-45,2'-oxolane]-4,23,29 1145.33 131752629 BXGC0010500 4-Hydroxy-7-oxociguatoxin C60H88O21 STINGUNOUQIMKH-SREVYHEPSA-N CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC(=O)CC(OC1C%10O)C(O)CC(O)CO InChI=1S/C60H88O21/c1-26-14-41-43(20-48-54(78-41)28(3)52(67)58-55(79-48)27(2)29(4)60(81-58)23-32(64)25-69-60)73-45-22-51-59(5,80-46(45)15-26)50(66)21-44-35(75-51)9-7-6-8-34-36(72-44)10-11-38-37(70-34)12-13-39-42(71-38)19-49-57(76-39)53(68)56-47(74-49)18-3 (29Z)-4',19,48,59-tetrahydroxy-43,44,49,54,58-pentamethyl-16-(1,3,4-trihydroxybutyl)-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.03,2?.0?,2?.0?,22.01?,2?.012,1?.03?,??.03?,??.03?,?2.0??,??.0?2,??]hexacontane-45,2'-oxolane]-4,23,29 1145.33 131752630 BXGC0010501 54-Deoxy-50-hydroxyciguatoxin C60H86O19 WWCIRTDYOZROQE-HXDWTSBLSA-N CC1C2(CCCO2)OC2C(OC3CC4OC5CC6OC7C\C=C/CC8OC9C=CC%10OC%11C(CC%10OC9C=CC8OC7CC(O)C6(C)OC5CC(C)CC4OC3C(C)C2O)OC2CC=CC(OC2C%11O)\C=C/C(O)CO)C1(C)O InChI=1S/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13- (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.03,2?.0?,2?.0?,22.01?,2?.012,1?.03?,??.03?,??.03?,?2.0??,??.0?2,??]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-19 1111.31 131752631 BXGC0010502 M-Secociguatoxin 4A C60H86O17 DNWYCZABINJZIX-KHGXCJAJSA-N CC1C(C)C(O)(CCCO)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C=C InChI=1S/C60H86O17/c1-7-8-13-34-14-11-17-41-56(66-34)53(64)57-49(70-41)26-43-40(73-57)21-20-38-39(68-43)19-18-37-35(67-38)15-9-10-16-36-45(69-37)28-50(62)59(6)51(72-36)29-46-47(76-59)25-30(2)24-42-44(71-46)27-48-54(74-42)32(4)52(63)58-55(75-48)31(3)33(5)6 (29Z)-16-[(1Z)-buta-1,3-dien-1-yl]-45-(3-hydroxypropyl)-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,2?.0?,2?.0?,22.01?,2?.012,1?.03?,??.03?,??.03?,?2.0??,??.0?2,??]hexaconta-4,14,23,29-tetraene-19,45,48,59- 1079.31 131752632 BXGC0010503 52-Epiciguatoxin C60H86O19 VYVRIXWNTVOIRD-ZBXVJARNSA-N CC1C(C)C2(CC(O)CO2)OC2C1OC1CC3OC4CC5OC6C\C=C/CC7OC8C=CC9OC%10C(CC9OC8C=CC7OC6CC(O)C5(C)OC4CC(C)CC3OC1C(C)C2O)OC1CC=CC(OC1C%10O)\C=C/C(O)CO InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12 (29Z)-16-[(1Z)-3,4-dihydroxybut-1-en-1-yl]-43,44,49,54,58-pentamethyl-2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxaspiro[dodecacyclo[30.28.0.03,2?.0?,2?.0?,22.01?,2?.012,1?.03?,??.03?,??.03?,?2.0??,??.0?2,??]hexacontane-45,2'-oxolane]-4,14,23,29-tetraene-4' 1111.31 131752633 BXGC0010504 Tuberoside K C45H74O18 VFFZTNVCORWDDD-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1 InChI=1S/C45H74O18/c1-18-30-28(63-45(18)11-8-21(15-46)17-56-45)13-25-23-7-6-22-12-27(26(48)14-44(22,5)24(23)9-10-43(25,30)4)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h18-42,46-55H,6-17H2,1-5H3 2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy]-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 903.06 78200900 BXGC0010505 Tuberoside J C39H64O14 KWJJIZPJGGHBBX-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(CO)CO1 InChI=1S/C39H64O14/c1-17-28-26(53-39(17)10-7-19(14-40)16-48-39)12-23-21-6-5-20-11-25(24(42)13-38(20,4)22(21)8-9-37(23,28)3)50-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)18(2)49-35/h17-36,40-47H,5-16H2,1-4H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 756.92 131752634 BXGC0010506 Tuberoside L C51H84O23 JNVASJAUPSEUEW-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(COC2OC(CO)C(O)C(O)C2O)CO1 InChI=1S/C51H84O23/c1-19-32-29(74-51(19)11-8-22(18-66-51)17-65-45-39(61)38(60)35(57)30(15-52)70-45)13-26-24-7-6-23-12-28(27(54)14-50(23,5)25(24)9-10-49(26,32)4)69-48-44(73-47-41(63)37(59)34(56)21(3)68-47)42(64)43(31(16-53)71-48)72-46-40(62)36(58)33(55)20( 2-{[4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[7',9',13'-trimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy]oxan-3-yl]oxy}-6-m 1065.2 131752635 BXGC0010507 Quinquenoside F1 C42H74O15 UGMWBGKFEUXCMG-UHFFFAOYSA-N CC(C)(O)C(O)CCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C42H74O15/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8,53)16-11-26(46)38(3,4)52)39(24,5)13-12-27(37)56-36-34(32(50)30(48)23(19-44)55-36)57-35-33(51)31(49)29(47)22(18-43)54-35/h20-36,43-53H,9-19H2,1-8H3 2-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(2,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 819.03 131752636 BXGC0010508 Basellasaponin A C47H70O21 JYRSMGIIEWZYRJ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H70O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,22-26,28-34,3 2-(carboxymethoxy)-3,8-dihydroxy-7-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-hexahydro-2H-pyrano[3,4-b][ 971.05 85263258 BXGC0010509 Basellasaponin B C47H68O21 BZWGXDPFKVWKCE-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C=O)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H68O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,20,22-26,28-3 2-(carboxymethoxy)-7-{[4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxi 969.03 85166230 BXGC0010510 Basellasaponin C C47H68O22 CSVNFXHGUWHHIF-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H68O22/c1-41(2)13-15-46(39(61)68-35-29(53)28(52)27(51)22(18-48)64-35)16-14-43(4)20(21(46)17-41)7-8-23-42(3)11-10-25(45(6,37(57)58)24(42)9-12-44(23,43)5)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50/h7,21-25,27-3 7-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]diox 985.03 85221223 BXGC0010511 Basellasaponin D C47H68O22 XRPQKQDVGUZFQR-UHFFFAOYSA-N CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)C(O)=O)OC1OC(C2OC(O)(C(OCC(O)=O)OC2C1O)C(O)=O)C(O)=O InChI=1S/C47H68O22/c1-41(2)23-9-12-45(6)24(43(23,4)11-10-25(41)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50)8-7-20-21-17-42(3,37(57)58)13-15-46(21,16-14-44(20,45)5)39(61)68-35-29(53)28(52)27(51)22(18-48)64-35/h7,21-25,27-3 7-{[11-carboxy-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]diox 985.03 85203881 BXGC0010512 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate C23H40O4 RCVPNKIEBGIOFR-APUJEFNWSA-N CCCCCCCC\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3/b11-10-,18-17+ (5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate 380.56 10126440 BXGC0010513 3-Hydroxy-9-(4-hydroxyphenyl)-1H,3H-naphtho[1,8-cd]pyran-1-one C18H12O4 UYEXTCFTIVELSS-UHFFFAOYSA-N OC1OC(=O)C2=C(C=CC3=C2C1=CC=C3)C1=CC=C(O)C=C1 InChI=1S/C18H12O4/c19-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(21)22-17(14)20/h1-9,17,19-20H 4-hydroxy-12-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0?,13]trideca-1(12),5,7,9(13),10-pentaen-2-one 292.29 10870049 BXGC0010514 3-Hydroxy-4-(4-hydroxyphenyl)-1H,3H-naphtho[1,8-cd]pyran-1-one C18H12O4 LIFGUYJSGKEZDL-UHFFFAOYSA-N OC1OC(=O)C2=CC=CC3=C2C1=C(C=C3)C1=CC=C(O)C=C1 InChI=1S/C18H12O4/c19-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(21)22-17(14)20/h1-9,18-19,21H 4-hydroxy-6-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0?,13]trideca-1(12),5,7,9(13),10-pentaen-2-one 292.29 11033651 BXGC0010515 N2-(3-Carboxy-2-hydroxy-1-oxopropyl)arginine C10H18N4O6 JRDIRZIEGSCMRP-ZBHICJROSA-N NC(=N)NCCC[C@H](NC(=O)C(O)CC(O)=O)C(O)=O InChI=1S/C10H18N4O6/c11-10(12)13-3-1-2-5(9(19)20)14-8(18)6(15)4-7(16)17/h5-6,15H,1-4H2,(H,14,18)(H,16,17)(H,19,20)(H4,11,12,13)/t5-,6?/m0/s1 5-carbamimidamido-2-(3-carboxy-2-hydroxypropanamido)pentanoic acid 290.27 BXGC0010516 N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid C20H24N2O12 ANAVISFXAGVRIA-VSHICFTDSA-N [H][C@@](CC(O)=O)(NC(=O)CC1(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC2=C1C=CC=C2)C(O)=O InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/t10-,11+,14+,15-,16+,18-,20?/m0/s1 2-[2-(2-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-3-yl)acetamido]butanedioic acid 484.41 11386155 BXGC0010517 Phaseoloside D C65H104O31 ZMDKFHXZYJWUIE-UHFFFAOYSA-N CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34 4-{[3-({5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-{[4-(hydroxymethyl)- 1381.5 131752637 BXGC0010518 Phaseoloside E C77H124O41 PZPHULADDDWLGC-UHFFFAOYSA-N CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C77H124O41/c1-27-39(84)43(88)49(94)64(105-27)104-25-35-42(87)45(90)62(118-68-52(97)47(92)57(33(22-80)108-68)113-66-51(96)46(91)56(32(21-79)107-66)112-65-50(95)44(89)41(86)31(20-78)106-65)71(110-35)114-58-34(23-81)109-67(53(98)48(58)93)117-61-40(8 4-[(3-{[5-({3-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-3,4-dihydr 1705.78 131752638 BXGC0010519 Phaseoloside A C65H104O31 CVMFAOXHGIFMQV-BVXNWBLKSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(O)=O)O[C@@H]3CO)[C@H] InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34 (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-d 1381.52 441938 BXGC0010520 Araliasaponin V C54H88O23 MROYUZKXUGPCPD-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)2 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a- 1105.26 4979347 BXGC0010521 Congmunoside X C60H98O28 WMSZDXQCLFUBAQ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C60H98O28/c1-55(2)14-16-60(54(78)88-51-44(76)41(73)36(68)28(21-63)81-51)17-15-58(6)24(25(60)18-55)8-9-32-57(5)12-11-33(56(3,4)31(57)10-13-59(32,58)7)84-53-48(87-50-43(75)40(72)35(67)27(20-62)80-50)47(38(70)30(23-65)83-53)86-52-45(77)46(37(69)29(2 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6 1267.4 131752639 BXGC0010522 28-[Glucosyl-(1->6)-glucosyl]oleanolic acid 3-[glucosyl-(1->3)-[arabinosyl-(1->4)]-glucuronide] C59H94O28 VCKOESYEYAKTRT-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-79-48-40(71)36(67)33(64)26(19-60)80-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-43(74)44(84-50-41(72)37(68)34(65)27(20-61)81-50)45(46(8 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-hydroxy-4-{[3,4,5-trihydroxy-6 1251.36 131752640 BXGC0010523 Congmunoside XIII C71H116O37 BIHRHVZSOZTEPC-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C71H116O37/c1-66(2)14-16-71(65(94)108-62-53(92)48(87)42(81)34(103-62)25-97-59-50(89)45(84)39(78)30(20-73)99-59)17-15-69(6)26(27(71)18-66)8-9-36-68(5)12-11-37(67(3,4)35(68)10-13-70(36,69)7)104-64-57(107-61-52(91)47(86)41(80)33(102-61)24-96-58-49(8 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydr 1561.66 131752641 BXGC0010524 Congmunoside XII C65H106O32 XYUAQIXBEQTBRE-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C65H106O32/c1-60(2)14-16-65(59(85)97-57-50(84)45(79)40(74)32(93-57)24-88-54-47(81)42(76)37(71)29(20-67)90-54)17-15-63(6)25(26(65)18-60)8-9-34-62(5)12-11-35(61(3,4)33(62)10-13-64(34,63)7)94-58-52(51(27(69)22-86-58)95-55-48(82)43(77)38(72)30(21-68) 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan- 1399.52 131752642 BXGC0010525 Congmunoside XIV C57H92O23 ITUZCAGKIFGPEA-UHFFFAOYSA-N CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(6 butyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3, 1145.33 73157309 BXGC0010526 Cynarasaponin H C47H74O18 YTPBUIWNJRGZFW-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-2 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 927.08 73816106 BXGC0010527 28-Glucosyloleanolic acid 3-[arabinosyl-(1->2)-6-methylglucuronide] C48H76O18 UTOALNGAUDOJKI-UHFFFAOYSA-N COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(OC2OCC(O)C(O)C2O)C(O)C1O InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H, methyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate 941.11 14138176 BXGC0010528 Fenugreekine C21H27N7O14P2 LFERELMXERXKKQ-KMXXXSRASA-N NC(=O)C1=NC(=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14 [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-5-(6-carbamoylpyridin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid 663.43 444170 DB04071 PAD 50368955 CHEMBL1235132 BXGC0010529 Graecunin D C48H64N11O18 YYYJTUAEGPSBSQ-GZCAAYOFSA-O C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C[NH3+])[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(O)=O InChI=1S/C48H63N11O18/c1-23(60)40(46(75)51-21-36(64)57-41(24(2)61)47(76)55-32(42(71)52-22-39(69)70)17-26-20-50-29-7-4-3-6-28(26)29)58-43(72)30(13-14-37(65)66)54-45(74)34-8-5-15-59(34)48(77)33(18-38(67)68)56-44(73)31(53-35(63)19-49)16-25-9-11-27(62)12-10-2 (4S)-4-{[(2S)-1-[(2S)-2-[(2S)-2-(2-azaniumylacetamido)-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}-4-{[(1S,2R)-1-[({[(1S,2R)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-hydroxypropyl]carbamoy 1083.08 4369318 BXGC0010530 N2-gamma-L-Glutamyl-L-ornithine C10H19N3O5 BBAYFIRFVORJLJ-UHFFFAOYSA-N NCCCC(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C10H19N3O5/c11-5-1-2-7(10(17)18)13-8(14)4-3-6(12)9(15)16/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18) (2S)-5-amino-2-[(2S)-2-amino-4-carboxybutanamido]pentanoic acid 261.28 16657135 BXGC0010531 N5-Acetyl-N2-gamma-L-glutamyl-L-ornithine C12H21N3O6 JAAJGIIASALJIT-RKDXNWHRSA-N CC(=O)NCCC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O InChI=1S/C12H21N3O6/c1-7(16)14-6-2-3-9(12(20)21)15-10(17)5-4-8(13)11(18)19/h8-9H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t8-,9-/m1/s1 2-amino-4-[(1-carboxy-4-acetamidobutyl)carbamoyl]butanoic acid 303.31 BXGC0010532 (gamma-Glutamyl-gamma-glutamyl)-S-methylcysteine C14H23N3O8S GKIHDWYFYBDIIK-HLTSFMKQSA-N CSC[C@H](NC(=O)CC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O InChI=1S/C14H23N3O8S/c1-26-6-9(14(24)25)17-11(19)5-3-8(13(22)23)16-10(18)4-2-7(15)12(20)21/h7-9H,2-6,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t7-,8-,9+/m1/s1 2-amino-4-[(1-carboxy-3-{[1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}propyl)carbamoyl]butanoic acid 393.41 BXGC0010533 (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one C29H46O2 FFKIQLXJMQUBQZ-CMDGGOBGSA-N CCC(\C=C\C(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+ 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 426.67 129316661 BXGC0010534 3-Isoxazolidinone C3H5NO2 QXDOFVVNXBGLKK-UHFFFAOYSA-N O=C1CCON1 InChI=1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5) 1,2-oxazolidin-3-one 87.08 192737 BXGC0010535 2-Hydroxy-4'-methoxyphloretic acid C10H12O4 GEDLJGYFEOYKEG-UHFFFAOYSA-N COC1=CC=C(CC(O)C(O)=O)C=C1 InChI=1S/C10H12O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13) 2-hydroxy-3-(4-methoxyphenyl)propanoic acid 196.2 14868260 BXGC0010536 2,4'-Dimethoxyphloretic acid C11H14O4 OGJKUGGZOYNPSS-UHFFFAOYSA-N COC(CC1=CC=C(OC)C=C1)C(O)=O InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-9)7-10(15-2)11(12)13/h3-6,10H,7H2,1-2H3,(H,12,13) 2-methoxy-3-(4-methoxyphenyl)propanoic acid 210.23 69053128 BXGC0010537 Canavalmine C11H28N4 RZOHQCYUTFAJLA-UHFFFAOYSA-N NCCCCNCCCNCCCCN InChI=1S/C11H28N4/c12-6-1-3-8-14-10-5-11-15-9-4-2-7-13/h14-15H,1-13H2 (4-aminobutyl)({3-[(4-aminobutyl)amino]propyl})amine 216.37 125776 BXGC0010538 9,10-Dihydro-2,3,5,7-Phenanthrenetetrol C14H12O4 NIGUICNPKCJLJQ-UHFFFAOYSA-N OC1=CC(O)=C2C(CCC3=CC(O)=C(O)C=C23)=C1 InChI=1S/C14H12O4/c15-9-3-8-2-1-7-4-11(16)12(17)6-10(7)14(8)13(18)5-9/h3-6,15-18H,1-2H2 9,10-dihydrophenanthrene-2,3,5,7-tetrol 244.24 22753774 BXGC0010539 1,2,4,5,7-Pentathiocane C3H6S5 QFHGOPGLIADNQA-UHFFFAOYSA-N C1SCSSCSS1 InChI=1S/C3H6S5/c1-4-2-6-8-3-7-5-1/h1-3H2 1,2,4,5,7-pentathiocane 202.41 522753 BXGC0010540 1,2,4,5,7,8-Hexathionane C3H6S6 BWXFNUCDJXXBHX-UHFFFAOYSA-N C1SSCSSCSS1 InChI=1S/C3H6S6/c1-4-6-2-8-9-3-7-5-1/h1-3H2 1,2,4,5,7,8-hexathionane 234.47 580002 BXGC0010541 1,2,4-Trithiolane C2H4S3 QHGFEUAAQKJXDI-UHFFFAOYSA-N C1SCSS1 InChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2 1,2,4-trithiolane 124.25 9258 BXGC0010542 Spirolide A C42H61NO7 NLUTVFJROHNTFD-NHFJDJAPSA-N CC1CC23CCC4(O2)OC(CCC4(C)O)CC(=C)CCCC2=NCC(C)CCC22CCC(C4OC(=O)C(C)=C4)=C(C)C2\C=C(C)\C(O)CC1O3 InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3/b27-20+ 5-[(10E)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,?.1?,?.012,1?.01?,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one 691.94 21590535 BXGC0010543 Guavin C C51H38O30 WHRSRDKZTDJREL-SFNGOSAXSA-N [H][C@@]12C3=C4C=C(O)C(O)=C3O[C@]1(O)C(O)(O)C(=O)C1=C2C(=O)O[C@H]([C@@H](OC4=O)[C@@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]2OC(C)=O)[C@]1([H])C1=C2O[C@@H]([C@@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C51H38O30/c1-10(52)76-24-9-75-46(68)13-5-20(57)34(62)37(65)25(13)26-14(6-21(58)35(63)38(26)66)47(69)78-41(24)44-43-29(28-17(54)8-16(53)12-4-23(60)39(77-40(12)28)11-2-18(55)33(61)19(56)3-11)30-31(49(71)79-43)32-27-15(48(70)80-44)7-22(59)36(64)42(2 3,4,5,17,18,19-hexahydroxy-8,14-dioxo-10-{3,3,4,8,9-pentahydroxy-2,12,17-trioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16,20-trioxapentacyclo[13.3.1.1?,?.0?,1?.0?,11]icosa-1(18),6(11),7,9-tetraen-14-yl}-9,13-d 1130.83 BXGC0010544 Ginsenoside Rh6 C36H62O11 JFTBERIHMIFXML-FMIVXFBMSA-N CC(C)(OO)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+ 2-{[(4E)-6-hydroperoxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}hept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 670.87 131752646 BXGC0010545 2,3-Dihydroxy-2,4-cyclopentadien-1-one C5H4O3 RUOZZXHSVNXNKB-UHFFFAOYSA-N OC1=C(O)C(=O)C=C1 InChI=1S/C5H4O3/c6-3-1-2-4(7)5(3)8/h1-2H,(H2,6,7,8) 2,3-dihydroxycyclopenta-2,4-dien-1-one 112.08 14412554 BXGC0010546 2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid C21H22O4 XPDYDSQPCFQSLH-ZHACJKMWSA-N COC1=C(CC=C(C)C)C(O)=C(C(O)=O)C(\C=C\C2=CC=CC=C2)=C1 InChI=1S/C21H22O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-11,13,22H,12H2,1-3H3,(H,23,24)/b11-10+ 2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-[(E)-2-phenylethenyl]benzoic acid 338.4 9819225 CHEMBL3596977 BXGC0010547 6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid C21H22O4 DFMCTODOEICLEB-ZRDIBKRKSA-N COC1=CC(O)=C(C(O)=O)C(\C=C\C2=CC=CC=C2)=C1CC=C(C)C InChI=1S/C21H22O4/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/b12-10+ 6-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-2-[(E)-2-phenylethenyl]benzoic acid 338.4 5281715 BXGC0010548 (3beta,4alpha,5alpha,24Z)-4-Methylstigmasta-8,24(28)-dien-3-ol C30H50O MPTIJFTWLPEOOP-UYOCIXKTSA-N C\C=C(\CCC(C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,19-21,24-26,28,31H,9-18H2,1-7H3/b22-8- 2,6,15-trimethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-5-ol 426.72 131752647 BXGC0010549 ent-1(10)-Halimene-15,19-dioic acid C20H32O4 RGUIVLSKJWVPDX-UHFFFAOYSA-N CC(CCC1(C)C(C)CCC2C1=CCCC2(C)C(O)=O)CC(O)=O InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24) 5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 336.47 131752648 BXGC0010550 ent-15,16-Epoxy-1(10),13(16),14-halimatrien-19-oic acid C20H28O3 ULDQVWIHFPQAFF-UHFFFAOYSA-N CC1CCC2C(=CCCC2(C)C(O)=O)C1(C)CCC1=COC=C1 InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22) 5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 316.43 131752649 BXGC0010551 (2alpha,3alpha,5alpha,22R,23R)-2,3,22,23-Tetrahydroxy-25-methylergost-24(28)en-6-one C29H48O5 HAOQPQZVDMAOKT-UHFFFAOYSA-N CC(C(O)C(O)C(=C)C(C)(C)C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C29H48O5/c1-15(25(33)26(34)16(2)27(3,4)5)18-8-9-19-17-12-22(30)21-13-23(31)24(32)14-29(21,7)20(17)10-11-28(18,19)6/h15,17-21,23-26,31-34H,2,8-14H2,1,3-7H3 14-(3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl)-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 476.69 13991214 BXGC0010552 24alpha-Methyllophenol C29H50O AOQRDALGACAKHI-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC12C InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3 14-(5,6-dimethylheptan-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 414.71 5319707 BXGC0010553 (3beta,4alpha,5alpha)-4,14-Dimethylergosta-9(11),24(28)-dien-3-ol C30H50O FPGXQODNUNHTTC-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC4(C)C3=CCC12C InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19,21-24,26-27,31H,3,9-13,15-18H2,1-2,4-8H3 2,6,11,15-tetramethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 426.72 73746160 BXGC0010554 Ginsenoside Rh7 C36H60O9 ARPGURKWJGBPTN-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3=CC(O)C21C InChI=1S/C36H60O9/c1-19(2)10-9-13-35(7,45-31-30(43)29(42)28(41)22(18-37)44-31)20-11-15-34(6)27(20)21(38)16-24-33(5)14-12-25(39)32(3,4)23(33)17-26(40)36(24,34)8/h10,17,20-22,24-31,37-43H,9,11-16,18H2,1-8H3 2-(hydroxymethyl)-6-[(6-methyl-2-{5,9,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl}hept-5-en-2-yl)oxy]oxane-3,4,5-triol 636.86 85193319 BXGC0010555 2-Methyl-4-oxopentanedioic acid C6H8O5 AVSMSTWODLACGT-UHFFFAOYSA-N CC(CC(=O)C(O)=O)C(O)=O InChI=1S/C6H8O5/c1-3(5(8)9)2-4(7)6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11) 2-methyl-4-oxopentanedioic acid 160.12 11062673 BXGC0010556 Licoricesaponin J2 C42H64O16 SLWCVFLNZDOMEZ-UHFFFAOYSA-N CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(C(O)C(O)C5O)C(O)=O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O InChI=1S/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid 824.95 74029747 BXGC0010557 Rheinanthrone C15H10O5 OZFQHULMMDWMIV-UHFFFAOYSA-N OC(=O)C1=CC(O)=C2C(CC3=C(C(O)=CC=C3)C2=O)=C1 InChI=1S/C15H10O5/c16-10-3-1-2-7-4-8-5-9(15(19)20)6-11(17)13(8)14(18)12(7)10/h1-3,5-6,16-17H,4H2,(H,19,20) 4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid 270.24 119396 CHEMBL421615 BXGC0010558 Curcumin dimer 1 C42H38O12 YOTQIACVMONCAH-QWCKBZOHSA-N COC1=C(O)C=CC(\C=C\C(\O)=C\C(=O)C2C(OC(\C=C\C3=CC(OC)=C(O)C=C3)=C2C(=O)\C=C\C2=CC(OC)=C(O)C=C2)C2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C42H38O12/c1-50-36-19-24(6-13-29(36)44)5-12-28(43)23-34(49)41-40(33(48)16-9-25-7-14-30(45)37(20-25)51-2)35(18-10-26-8-15-31(46)38(21-26)52-3)54-42(41)27-11-17-32(47)39(22-27)53-4/h5-23,41-47H,1-4H3/b12-5+,16-9+,18-10+,28-23- (2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydrofuran-3-yl]penta-2,4-dien-1-one 734.74 100972288 BXGC0010559 Curcumin dimer 2 C42H38O12 WMWGFPUXLILEPL-IFZVDEKFSA-N COC1=CC(\C=C\C(=O)\C=C(/O)\C=C\C2=CC(OC)=C(O)C=C2)=CC2=C1OC(C2C(=O)\C=C(/O)\C=C\C1=CC(OC)=C(O)C=C1)C1=CC(OC)=C(O)C=C1 InChI=1S/C42H38O12/c1-50-36-18-24(8-14-32(36)46)5-11-28(43)22-29(44)13-7-26-17-31-40(35(49)23-30(45)12-6-25-9-15-33(47)37(19-25)51-2)41(54-42(31)39(20-26)53-4)27-10-16-34(48)38(21-27)52-3/h5-23,40-41,43,45-48H,1-4H3/b11-5+,12-6+,13-7+,28-22-,30-23- (1E,4Z,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-[2-(4-hydroxy-3-methoxyphenyl)-3-[(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]hepta-1,4,6-trien-3-one 734.74 BXGC0010560 Curcumin dimer 3 C42H38O12 HJALWSMTAVUJGY-JBZHRJFQSA-N COC1=CC(\C=C\C(\O)=C\C(=O)C2C(O\C(=C/C(=O)/C=C/C3=CC(OC)=C(O)C=C3)\C\2=C\C2=CC(OC)=C(O)C=C2)C2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C42H38O12/c1-50-37-18-24(7-13-31(37)45)5-11-28(43)22-35(49)41-30(17-26-9-15-33(47)39(20-26)52-3)36(54-42(41)27-10-16-34(48)40(21-27)53-4)23-29(44)12-6-25-8-14-32(46)38(19-25)51-2/h5-23,41-43,45-48H,1-4H3/b11-5+,12-6+,28-22-,30-17-,36-23- (2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(4E,5Z)-2-(4-hydroxy-3-methoxyphenyl)-5-[(3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-ylidene]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]penta-2,4-dien-1-one 734.74 131752651 BXGC0010561 Muricin H C35H64O6 LZWAOCORLSBLAU-UHFFFAOYSA-N CCCCCCCC(O)C(O)CCCCC(O)C1CCC(CCCCCCCCCCCCC2=CC(C)OC2=O)O1 InChI=1S/C35H64O6/c1-3-4-5-12-17-22-31(36)32(37)23-18-19-24-33(38)34-26-25-30(41-34)21-16-14-11-9-7-6-8-10-13-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3 5-methyl-3-{12-[5-(1,6,7-trihydroxytetradecyl)oxolan-2-yl]dodecyl}-2,5-dihydrofuran-2-one 580.88 75072253 BXGC0010562 Argenteane C40H46O8 CZIXJKXAQLINMJ-UHFFFAOYSA-N COC1=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=CC(=C1O)C1=C(O)C(OC)=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1 InChI=1S/C40H46O8/c1-23(11-27-7-9-33-35(17-27)47-21-45-33)25(3)13-29-15-31(39(41)37(19-29)43-5)32-16-30(20-38(44-6)40(32)42)14-26(4)24(2)12-28-8-10-34-36(18-28)48-22-46-34/h7-10,15-20,23-26,41-42H,11-14,21-22H2,1-6H3 4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-{5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-hydroxy-3-methoxyphenyl}-6-methoxyphenol 654.79 131752652 BXGC0010563 Macaridine C13H13NO2 PHSAQLJHWJOCBJ-UHFFFAOYSA-N ON1CC(CC2=CC=CC=C2)=C(C=O)C=C1 InChI=1S/C13H13NO2/c15-10-12-6-7-14(16)9-13(12)8-11-4-2-1-3-5-11/h1-7,10,16H,8-9H2 3-benzyl-1-hydroxy-1,2-dihydropyridine-4-carbaldehyde 215.25 636583 BXGC0010564 Cyclo(glycylleucylvalylleucylprolylseryl) C27H46N6O7 AGPIOXWTGKGPPK-UHFFFAOYSA-N CC(C)CC1NC(=O)CNC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(NC1=O)C(C)C InChI=1S/C27H46N6O7/c1-14(2)10-17-24(37)32-22(16(5)6)26(39)30-18(11-15(3)4)27(40)33-9-7-8-20(33)25(38)31-19(13-34)23(36)28-12-21(35)29-17/h14-20,22,34H,7-13H2,1-6H3,(H,28,36)(H,29,35)(H,30,39)(H,31,38)(H,32,37) 3-(hydroxymethyl)-9,15-bis(2-methylpropyl)-12-(propan-2-yl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone 566.7 85396302 BXGC0010565 Cyclo(glycylglycylleucylleucylleucylprolylprolylphenylalanyl) C41H62N8O8 YXKOCURCFHLHSM-UHFFFAOYSA-N CC(C)CC1NC(=O)CNC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O InChI=1S/C41H62N8O8/c1-24(2)18-28-37(53)45-29(19-25(3)4)38(54)47-31(20-26(5)6)40(56)49-17-11-15-33(49)41(57)48-16-10-14-32(48)39(55)46-30(21-27-12-8-7-9-13-27)36(52)43-22-34(50)42-23-35(51)44-28/h7-9,12-13,24-26,28-33H,10-11,14-23H2,1-6H3,(H,42,50)(H,43,5 24-benzyl-9,12,15-tris(2-methylpropyl)-1,7,10,13,16,19,22,25-octaazatricyclo[25.3.0.03,?]triacontan-2,8,11,14,17,20,23,26-octone 795 BXGC0010566 Dipiperamide A C34H38N2O6 WXSSVJXPONXCFP-UTLPMFLDSA-N O=C(\C=C\C1C(C(\C=C\C(=O)N2CCCCC2)C1C1=CC=C2OCOC2=C1)C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)13-9-25-33(23-7-11-27-29(19-23)41-21-39-27)26(10-14-32(38)36-17-5-2-6-18-36)34(25)24-8-12-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,33-34H,1-6,15-18,21-22H2/b13-9+,14-10+ (2E)-3-[2,4-bis(2H-1,3-benzodioxol-5-yl)-3-[(1E)-3-oxo-3-(piperidin-1-yl)prop-1-en-1-yl]cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one 570.68 10348020 BXGC0010567 Dipiperamide C C33H36N2O6 MCEKBNRLKGLRNJ-JMQWPVDRSA-N O=C(C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCC1 InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2/b10-6+,11-7+ 1-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine 556.65 131752653 BXGC0010568 Di-2-propenyl heptasulfide C6H10S7 GSEBMLLGHBSQFW-UHFFFAOYSA-N C=CCSSSSSSSCC=C InChI=1S/C6H10S7/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4H,1-2,5-6H2 bis(prop-2-en-1-yl)heptasulfane 306.6 53854515 BXGC0010569 Di-2-propenyl pentasulfide C6H10S5 CPDTWYIIHJBBCB-UHFFFAOYSA-N C=CCSSSSSCC=C InChI=1S/C6H10S5/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-6H2 bis(prop-2-en-1-yl)pentasulfane 242.47 10131025 BXGC0010570 Di-2-propenyl hexasulfide C6H10S6 RUEMHHSAZHTSOK-UHFFFAOYSA-N C=CCSSSSSSCC=C InChI=1S/C6H10S6/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-6H2 bis(prop-2-en-1-yl)hexasulfane 274.53 9882013 BXGC0010571 7-Methyl-3-octen-2-one C9H16O QFSMRIFNMXHJQK-FNORWQNLSA-N CC(C)CC\C=C\C(C)=O InChI=1S/C9H16O/c1-8(2)6-4-5-7-9(3)10/h5,7-8H,4,6H2,1-3H3/b7-5+ (3E)-7-methyloct-3-en-2-one 140.22 5363231 BXGC0010572 Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate C44H34O19 IZXCBTVNQUYTED-UHFFFAOYSA-N OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C44H34O19/c45-20-4-1-16(2-5-20)42-40(57)36(34-24(48)12-21(46)13-32(34)61-42)35-25(49)15-30-22(37(35)54)14-33(63-44(59)19-9-28(52)39(56)29(53)10-19)41(60-30)17-3-6-23(47)31(11-17)62-43(58)18-7-26(50)38(55)27(51)8-18/h1-13,15,33,36,40-42,45-57H,14H 5,7-dihydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)phenyl]-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 866.73 131752654 BXGC0010573 (3alpha,5alpha,22R,23R)-Cholestane-3,22,23-triol C27H48O3 FHSVMYDBGPVTTJ-UHFFFAOYSA-N CC(C)CC(O)C(O)C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C InChI=1S/C27H48O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-25,28-30H,6-15H2,1-5H3 2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-6-methylheptane-3,4-diol 420.67 131752655 BXGC0010574 (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate C9H14O4S2 LRKSHTQJEZSHGG-WEVVVXLNSA-N C=CCOS(=O)(=O)OC\C=C\SCC=C InChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+ prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate 250.34 10977885 BXGC0010575 S-Methyl hexanethioate C7H14OS AKGAHYLJHAOPKQ-UHFFFAOYSA-N CCCCCC(=O)SC InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 1-(methylsulfanyl)hexan-1-one 146.25 75515 QRL BXGC0010576 Hexanethioic acid S-propyl ester C9H18OS XWEXGRZJPGGXCY-UHFFFAOYSA-N CCCCCC(=O)SCCC InChI=1S/C9H18OS/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 1-(propylsulfanyl)hexan-1-one 174.3 538678 BXGC0010577 Allyl thiohexanoate C9H16OS TVKQYQGVHJUGJH-UHFFFAOYSA-N CCCCCC(=O)SCC=C InChI=1S/C9H16OS/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3 1-(prop-2-en-1-ylsulfanyl)hexan-1-one 172.29 71587538 BXGC0010578 S-Methyl 4-methylpentanethioate C7H14OS JOCKEOCKSBOIQA-UHFFFAOYSA-N CSC(=O)CCC(C)C InChI=1S/C7H14OS/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3 4-methyl-1-(methylsulfanyl)pentan-1-one 146.25 46779070 BXGC0010579 (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside C16H28O8 DDQFHDNWZKJNLC-UHFFFAOYSA-N CC1(O)CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(=C)CO InChI=1S/C16H28O8/c1-8(6-17)9-3-4-16(2,22)11(5-9)24-15-14(21)13(20)12(19)10(7-18)23-15/h9-15,17-22H,1,3-7H2,2H3 2-{[2-hydroxy-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 348.39 73809752 BXGC0010580 (1S,2S,4R,8R)-p-Menthane-1,2,9-triol C10H20O3 JHIDFPUXRICDSW-UHFFFAOYSA-N CC(CO)C1CCC(C)(O)C(O)C1 InChI=1S/C10H20O3/c1-7(6-11)8-3-4-10(2,13)9(12)5-8/h7-9,11-13H,3-6H2,1-2H3 4-(1-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol 188.26 73809748 BXGC0010581 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal C10H10O3 MRCGVXARHKOYKU-NSCUHMNNSA-N COC1=C(\C=C\C=O)C=CC(O)=C1 InChI=1S/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-7,12H,1H3/b3-2+ (2E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enal 178.18 5374604 BXGC0010582 3,3'-Bisanigorufone C38H22O4 OSRDPAQFDDSKQU-UHFFFAOYSA-N OC1=C(C2=CC=CC3=C2C(C1=O)=C(C=C3)C1=CC=CC=C1)C1=C(O)C(=O)C2=C(C=CC3=C2C1=CC=C3)C1=CC=CC=C1 InChI=1S/C38H22O4/c39-35-31-25(21-9-3-1-4-10-21)19-17-23-13-7-15-27(29(23)31)33(37(35)41)34-28-16-8-14-24-18-20-26(22-11-5-2-6-12-22)32(30(24)28)36(40)38(34)42/h1-20,41-42H 2-hydroxy-3-(2-hydroxy-1-oxo-9-phenyl-1H-phenalen-3-yl)-9-phenyl-1H-phenalen-1-one 542.58 136765208 BXGC0010583 Capsianoside H C70H114O28 CTMGCBZTYRLGIU-QNTFIYGOSA-N C[C@@H]1O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(\C)=C\[C@H](O)C\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@ InChI=1S/C70H114O28/c1-13-69(11,97-67-57(83)53(79)50(76)45(32-71)92-67)28-18-26-37(4)21-15-20-36(3)23-17-25-40(7)34-88-64-60(86)62(49(75)43(10)90-64)96-66-56(82)55(81)52(78)47(94-66)35-89-65-59(85)61(48(74)42(9)91-65)95-63(87)41(8)31-44(73)30-39(6)24-16-2 2-({6-[(3,5-dihydroxy-2-methyl-6-{[(2Z,6E,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3,5-dihydroxy-6-methyloxan-4-yl (2E,6E,10E)-4-h 1403.64 BXGC0010584 Acetylsoyasaponin A1 C67H104O33 YZNCIXVBVQRGQN-UHFFFAOYSA-N CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydro 1437.52 14186188 BXGC0010585 Acetylsoyasaponin A2 C61H94O28 DOSMRIGRPILHCA-UHFFFAOYSA-N CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-5 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5 1275.38 14186191 BXGC0010586 Acetylsoyasaponin A6 C57H88O25 NYYNWFSJUAJYCV-UHFFFAOYSA-N CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O InChI=1S/C57H88O25/c1-24(59)75-31-22-74-50(44(77-26(3)61)41(31)76-25(2)60)79-40-30(63)21-73-49(39(40)68)82-46-45(69)52(4,5)19-28-27-11-12-33-54(7)15-14-34(55(8,23-58)32(54)13-16-57(33,10)56(27,9)18-17-53(28,46)6)78-51-43(37(66)36(65)42(80-51)47(70)71)81-4 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxa 1173.29 14186223 BXGC0010587 Acetylsoyasaponin A3 C60H92O27 UDWZSXHXZXHZJR-UHFFFAOYSA-N CC(=O)OCC1OC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-5 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5 1245.36 14186194 BXGC0010588 Acetylsoyasaponin A5 C58H90O26 ONYGLIKHHLDSEF-UHFFFAOYSA-N CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-5 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6- 1203.32 14186217 BXGC0010589 Acetylsoyasaponin A4 C64H100O31 KBGJRGWLUHSDLW-UHFFFAOYSA-N CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94- 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3 1365.46 14186205 BXGC0010590 Trigofoenoside D C51H84O23 GMCGZPQYTRHQRU-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)7 2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6 1065.2 496770 BXGC0010591 Trigofoenoside A C45H74O18 KNZSXKKCTOYLSV-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1- 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 903.06 73198950 BXGC0010592 Gibberellin A12 7-aldehyde C20H28O3 ZCTUNYRXJKLWPY-UHFFFAOYSA-N CC12CCCC(C)(C1C(C=O)C13CC(CCC21)C(=C)C3)C(O)=O InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23) 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-4-carboxylic acid 316.43 5253705 BXGC0010593 9'-cis-Neoxanthin C40H56O4 PGYAYSRVSAJXTE-OQASCVKESA-N [H]C(=[C@@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,3 (1R,3S)-6-[(1M,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol 600.87 NEX BXGC0010594 Trigofoenoside B C45H76O19 ZMKYPBQLTKXGFT-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H76O19/c1-18(17-58-40-36(54)34(52)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-38(56)35(53)39(29(16-47)62-42)63-41-37(55)33(51)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3 2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 921.07 131752658 BXGC0010595 Trigofoenoside C C51H86O23 RLHJEIAJHAUXFM-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H86O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)6 2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]- 1067.21 BXGC0010596 ent-8(17),13(16),14-Labdatrien-18-oic acid C20H30O2 JEGUVXRNDRXUDN-UHFFFAOYSA-N CC12CCCC(C)(C1CCC(=C)C2CCC(=C)C=C)C(O)=O InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,16-17H,1-3,7-13H2,4-5H3,(H,21,22) 1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-en-1-yl)-decahydronaphthalene-1-carboxylic acid 302.45 72780956 BXGC0010597 Medicagenic acid 3-O-[b-D-glucosyl-(1->6)-b-D-glucosyl-(1->3)-b-D-glucoside] C48H76O21 HIZNXZVTIKIPSM-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O InChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-5 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene 989.1 4483634 BXGC0010598 Chrysophanol 8-gentiobioside C27H30O14 DFCJAHQKYCYICW-UHFFFAOYSA-N CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1OC1OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C1O)C2=O InChI=1S/C27H30O14/c1-9-5-11-16(12(29)6-9)21(33)17-10(18(11)30)3-2-4-13(17)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3 1-hydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 578.52 131752659 BXGC0010599 6''-Acetylglycitin C24H24O11 DUBPGEJGGVZKDD-PFKOEMKTSA-N COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate 488.44 10228095 BXGC0010600 Licoricesaponin F3 C48H72O19 NUXMXYUOCFBORQ-ZRBOGFPXSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5C[C@]6(C)C[C@@H](OC6=O)[C@]5(C)CC[C@@]43C)C2(C)C)C(O)=O)C(O)=O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-4 6-{[6-carboxy-2-({2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,1?.0?,1?.0?,1?.0?,1?]tetracos-17-en-11-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 953.07 BXGC0010601 1,18-Diamino-5,9,14-triazaoctadecane C15H37N5 ITSJFETYKWFREV-UHFFFAOYSA-N NCCCCNCCCCNCCCNCCCCN InChI=1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2 (4-aminobutyl)[4-({3-[(4-aminobutyl)amino]propyl}amino)butyl]amine 287.49 9994246 BXGC0010602 1,17-Diamino-4,9,13-triazaheptadecane C14H35N5 WLHDGVSIMKQJQP-UHFFFAOYSA-N NCCCCNCCCNCCCCNCCCN InChI=1S/C14H35N5/c15-7-1-2-9-18-13-6-14-19-11-4-3-10-17-12-5-8-16/h17-19H,1-16H2 (4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine 273.46 10265329 BXGC0010603 Dihydrowyerone acid C14H14O4 RZGRQFVNPYQSLD-NTMALXAHSA-N CCCCC#CC(=O)C1=CC=C(O1)\C=C/C(O)=O InChI=1S/C14H14O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h7-10H,2-4H2,1H3,(H,16,17)/b10-8- (2Z)-3-[5-(hept-2-ynoyl)furan-2-yl]prop-2-enoic acid 246.26 131752660 BXGC0010604 L-Malic acid benzoate C11H10O6 NVPJTXMOQCANSN-UHFFFAOYSA-N OC(=O)CC(OC(=O)C1=CC=CC=C1)C(O)=O InChI=1S/C11H10O6/c12-9(13)6-8(10(14)15)17-11(16)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15) 2-(benzoyloxy)butanedioic acid 238.19 13953341 BXGC0010605 N-Malonylanthranilic acid C10H9NO5 ZDSSCYCDBASEJQ-UHFFFAOYSA-N OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16) 2-(2-carboxyacetamido)benzoic acid 223.18 439922 45463 CHEMBL1342669 BXGC0010606 2-Ethoxy-1-methoxy-4-(1-propenyl)benzene C12H16O2 MEZOHEWMHLQBII-XQRVVYSFSA-N CCOC1=C(OC)C=CC(\C=C/C)=C1 InChI=1S/C12H16O2/c1-4-6-10-7-8-11(13-3)12(9-10)14-5-2/h4,6-9H,5H2,1-3H3/b6-4- 2-ethoxy-1-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene 192.25 131752661 BXGC0010607 Dihydrowyerol C15H18O4 LQJHQXFOPADMRA-LUAWRHEFSA-N CCCCC#CC(O)C1=CC=C(O1)\C=C/C(=O)OC InChI=1S/C15H18O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h8-11,13,16H,3-5H2,1-2H3/b11-9- methyl (2Z)-3-[5-(1-hydroxyhept-2-yn-1-yl)furan-2-yl]prop-2-enoate 262.3 131752662 BXGC0010608 (6beta,24R)-6-Hydroxystigmast-4-en-3-one C29H48O2 IWNCBADONFSAAW-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3 14-(5-ethyl-6-methylheptan-2-yl)-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-5-one 428.69 14769504 BXGC0010609 1,4-Dideoxy-1,4-imino-D-ribitol C5H11NO3 OQEBIHBLFRADNM-UHFFFAOYSA-N OCC1NCC(O)C1O InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2 2-(hydroxymethyl)pyrrolidine-3,4-diol 133.15 1335 BXGC0010610 N-Malonyltryptophan C14H14N2O5 OVEAWSPZRGBTSS-UHFFFAOYSA-N OC(=O)CC(=O)NC(CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 2-(2-carboxyacetamido)-3-(1H-indol-3-yl)propanoic acid 290.27 5199636 BXGC0010611 Na-Hexanoyl-Nb-inosityltryptophan C23H32N2O8 ZUUILEUIJMVLIM-UHFFFAOYSA-N CCCCCC(=O)NC(CC1=CN(C2C(O)C(O)C(O)C(O)C2O)C2=C1C=CC=C2)C(O)=O InChI=1S/C23H32N2O8/c1-2-3-4-9-16(26)24-14(23(32)33)10-12-11-25(15-8-6-5-7-13(12)15)17-18(27)20(29)22(31)21(30)19(17)28/h5-8,11,14,17-22,27-31H,2-4,9-10H2,1H3,(H,24,26)(H,32,33) 2-hexanamido-3-[1-(2,3,4,5,6-pentahydroxycyclohexyl)-1H-indol-3-yl]propanoic acid 464.51 131752663 BXGC0010612 N-(4-Hydroxycinnamoyl)tyrosine C18H17NO5 LEEDEKWKJVUWGA-BJMVGYQFSA-N OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+ 3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid 327.33 24891365 BXGC0010613 N-Jasmonoyltyrosine C21H27NO5 SLWSWKGGZQCLDU-ONEGZZNKSA-N CC\C=C\CC1C(CC(=O)NC(CC2=CC=C(O)C=C2)C(O)=O)CCC1=O InChI=1S/C21H27NO5/c1-2-3-4-5-17-15(8-11-19(17)24)13-20(25)22-18(21(26)27)12-14-6-9-16(23)10-7-14/h3-4,6-7,9-10,15,17-18,23H,2,5,8,11-13H2,1H3,(H,22,25)(H,26,27)/b4-3+ 3-(4-hydroxyphenyl)-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)propanoic acid 373.44 131752664 BXGC0010614 gamma-Glutamyl-S-methylcysteinyl-beta-alanine C12H21N3O6S MSEXKIKRSMQHDG-SFYZADRCSA-N CSC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCCC(O)=O InChI=1S/C12H21N3O6S/c1-22-6-8(11(19)14-5-4-10(17)18)15-9(16)3-2-7(13)12(20)21/h7-8H,2-6,13H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21)/t7-,8+/m1/s1 2-amino-4-({1-[(2-carboxyethyl)carbamoyl]-2-(methylsulfanyl)ethyl}carbamoyl)butanoic acid 335.38 BXGC0010615 2-(Arabinosylamino)-3-(glucosylamino)propanenitrile C14H25N3O9 BTGYSUHNSKOEKC-UHFFFAOYSA-N OCC1OC(NCC(NC2OCC(O)C(O)C2O)C#N)C(O)C(O)C1O InChI=1S/C14H25N3O9/c15-1-5(17-14-11(23)8(20)6(19)4-25-14)2-16-13-12(24)10(22)9(21)7(3-18)26-13/h5-14,16-24H,2-4H2 3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}-2-[(3,4,5-trihydroxyoxan-2-yl)amino]propanenitrile 379.36 131752666 BXGC0010616 N-Salicyloylaspartic acid C11H11NO6 JMJWCANHASMNST-UHFFFAOYSA-N OC(=O)CC(NC(=O)C1=C(O)C=CC=C1)C(O)=O InChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18) 2-[(2-hydroxyphenyl)formamido]butanedioic acid 253.21 4520077 BXGC0010617 Kaempferol 3-xylosylglucoside C26H28O15 XZTRGHMNLXAJPZ-DGBSRBSYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C26H28O15/c27-7-14-17(31)21(35)25(39-14)37-8-15-18(32)20(34)22(36)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 580.49 131752667 BXGC0010618 Liquiritin 7-glucoside C27H32O14 UCUBMAVPVJYHIR-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(OC2OC(CO)C(O)C(O)C2O)C=C3)C(O)C(O)C1O InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2 7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one 580.53 73981649 BXGC0010619 xi-p-Coumaric acid 4-glucoside C15H18O8 LJFYQZQUAULRDF-ZZXKWVIFSA-N OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+ (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid 326.3 13783633 BXGC0010620 7-Hydroxy-2',3',4'-trimethoxyisoflavan C18H20O5 NAIULWLSYSLHJW-UHFFFAOYSA-N COC1=C(OC)C(OC)=C(C=C1)C1COC2=C(C1)C=CC(O)=C2 InChI=1S/C18H20O5/c1-20-15-7-6-14(17(21-2)18(15)22-3)12-8-11-4-5-13(19)9-16(11)23-10-12/h4-7,9,12,19H,8,10H2,1-3H3 3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol 316.35 54100766 BXGC0010621 Benzoyl meso-tartaric acid C11H10O7 JXXURQWKKCNUBH-UHFFFAOYSA-N OC(C(OC(=O)C1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C11H10O7/c12-7(9(13)14)8(10(15)16)18-11(17)6-4-2-1-3-5-6/h1-5,7-8,12H,(H,13,14)(H,15,16) 2-(benzoyloxy)-3-hydroxybutanedioic acid 254.19 13708642 BXGC0010622 Sexangularetin 3-glucoside C22H22O12 LZSGYESPQHEVBU-UHFFFAOYSA-N COC1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(OC1OC(CO)C(O)C(O)C1O)C2=O InChI=1S/C22H22O12/c1-31-19-11(26)6-10(25)13-15(28)21(18(33-20(13)19)8-2-4-9(24)5-3-8)34-22-17(30)16(29)14(27)12(7-23)32-22/h2-6,12,14,16-17,22-27,29-30H,7H2,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 478.4 BXGC0010623 Graecunin G C45H72O17 CLTHDRYPLHEQEI-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(C)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H72O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-40-37(53)35(51)33(49)29(60-40)18-55-42-39(36(52)31(47)21(3)57-42)61-41-38(54)34(50)32(48)28(16-46)59-41/h6,19-21,23-42,46-54H,7-18H2,1- 2-{[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxane-3,4,5-triol 885.04 156784 BXGC0010624 Graecunin E C51H82O22 QBFOXISCLSPTBT-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(C)C(O)C(O)C3OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C51H82O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-45-40(61)37(58)35(56)31(70-45)19-64-48-44(38(59)33(54)22(3)66-48)72-47-42(63)39(60)43(30(17-53)69-47)71-46-41(62)36(57)34(55)29(16-52)6 2-{[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]methyl}-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy 1047.18 156783 BXGC0010625 4'-Dihydroabscisic acid C15H22O4 MWGXQVSTMXPXIW-WEYXYWBQSA-N C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)C)=C/C(O)=O InChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,12,16,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+ (2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid 266.33 13629011 BXGC0010626 Soyasaponin V C48H78O19 WFRQIKSNAYYUJZ-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-5 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-y 959.12 15608234 BXGC0010627 Soyasaponin IV C41H66O13 LASVNNIDKPXXMG-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50) 3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 766.95 71264311 BXGC0010628 Phaseoluside A C48H80O18 ZKTQSWBSOLFYDL-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C48H80O18/c1-43(2)16-23-22-8-9-28-45(4)12-11-30(46(5,21-52)27(45)10-13-48(28,7)47(22,6)15-14-44(23,3)29(53)17-43)64-42-37(60)39(66-41-36(59)34(57)32(55)25(19-50)62-41)38(26(20-51)63-42)65-40-35(58)33(56)31(54)24(18-49)61-40/h8,23-42,49-60H,9-21H2 2-[(5-hydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-2-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxym 945.14 131752669 BXGC0010629 Soyasapogenol B 24-O-b-D-glucoside C36H60O8 YTOCWWQIMKHRPX-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5CCC34C)C2C1 InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-25(38)34(5,19-43-30-29(42)28(41)27(40)22(18-37)44-30)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)26(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3 2-[(3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-4-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 620.86 14021514 BXGC0010630 Linalyl acetate C12H20O2 UWKAYLJWKGQEPM-UHFFFAOYSA-N CC(C)=CCCC(C)(OC(C)=O)C=C InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3 3,7-dimethylocta-1,6-dien-3-yl acetate 196.29 8294 CHEMBL502773 BXGC0010631 Isomelitric acid A C27H22O12 HFTLCJIFEZUOCR-JKXXRSRDSA-N OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C(O)C=C1 InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12- (2Z)-2-{5-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid 538.46 21582559 BXGC0010632 Cyclo(alanylalanylglycylleucylprolyltryptophylleucylisoleucyl) C42H63N9O8 KXHNUNAXSHSVTI-UHFFFAOYSA-N CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC1=O InChI=1S/C42H63N9O8/c1-9-24(6)35-41(58)46-26(8)37(54)45-25(7)36(53)44-21-34(52)47-32(18-23(4)5)42(59)51-16-12-15-33(51)40(57)49-31(19-27-20-43-29-14-11-10-13-28(27)29)38(55)48-30(17-22(2)3)39(56)50-35/h10-11,13-14,20,22-26,30-33,35,43H,9,12,15-19,21H2,1-8 9-(butan-2-yl)-3-[(1H-indol-3-yl)methyl]-12,15-dimethyl-6,21-bis(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone 822.02 BXGC0010633 Cyclo(aspartylleucylthreonylvalyltyrosylphenylalanylglycyl) C39H53N7O11 UOANVDYNZBBTBP-UHFFFAOYSA-N CC(C)CC1NC(=O)C(CC(O)=O)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)O InChI=1S/C39H53N7O11/c1-20(2)15-26-37(55)45-32(21(3)4)38(56)46-33(22(5)47)39(57)44-28(17-24-11-13-25(48)14-12-24)35(53)43-27(16-23-9-7-6-8-10-23)34(52)40-19-30(49)41-29(18-31(50)51)36(54)42-26/h6-14,20-22,26-29,32-33,47-48H,15-19H2,1-5H3,(H,40,52)(H,41,49 2-[17-benzyl-11-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-8-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]acetic acid 795.89 BXGC0010634 Diethyl trisulfide C4H10S3 OPMRTBDRQRSNDN-UHFFFAOYSA-N CCSSSCC InChI=1S/C4H10S3/c1-3-5-7-6-4-2/h3-4H2,1-2H3 diethyltrisulfane 154.32 77151 BXGC0010635 Pentosan polysulfate C10H18O21S4 FCCNSUIJIOOXEZ-SJYYZXOBSA-N O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1 [(2S,3R,4S,5R)-5-hydroxy-2-{[(3R,4S,5R,6R)-6-hydroxy-4,5-bis(sulfooxy)oxan-3-yl]oxy}-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid 602.5 37720 DB00686 CHEMBL4073796 BXGC0010636 Phosphatidylcholine C42H82NO8P WTJKGGKOPKCXLL-VYOBOKEXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 (2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium 760.08 5497103 LBN BXGC0010637 1-O-Hexadecyl-2-O-dihomogammalinolenoylglycero-3-phosphocholine C44H85NO7P VYKSGWCIVDQIQR-FGLAEDNVSA-O CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC\C=C\C\C=C\C\C=C\CCCCC InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,43H,6-13,15,17-19,21,23,26-42H2,1-5H3/p+1/b16-14+,22-20+,25-24+ (2-{[3-(hexadecyloxy)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium 771.12 5941565 BXGC0010638 2-O-(5,8,11,14,17-Eicosapentaenoyl)-1-O-hexadecylglycero-3-phosphocholine C44H81NO7P YHSSHPWVFALMBA-UCKGYWORSA-O CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/ (2-{[3-(hexadecyloxy)-2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium 767.09 6059979 BXGC0010639 2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine C46H83NO7P QQQQNYAHSSIZBU-MIMIONRCSA-O CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32 [2-({2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecyloxy)propyl phosphonato}oxy)ethyl]trimethylazanium 793.13 5773983 BXGC0010640 Ethyl icosapentate C22H34O2 SSQPWTVBQMWLSZ-AAQCHOMXSA-N CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate 330.5 9831415 CHEMBL2095209 BXGC0010641 (all-Z)-13,16,19-Docosatrienoic acid C22H38O2 WBBQTNCISCKUMU-BXPSWRNBSA-N CC\C=C\C\C=C/C\C=C\CCCCCCCCCCCC(O)=O InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3+,7-6-,10-9+ (13Z,16Z,19Z)-docosa-13,16,19-trienoic acid 334.54 124356279 BXGC0010642 (6Z,9Z,12Z)-6,9,12-Pentadecatrien-2-one C15H24O CDLUQRUBQHRFDS-BQOJMOTRSA-N CC\C=C\C\C=C/C\C=C\CCCC(C)=O InChI=1S/C15H24O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h4-5,7-8,10-11H,3,6,9,12-14H2,1-2H3/b5-4+,8-7-,11-10+ (6E,9Z,12E)-pentadeca-6,9,12-trien-2-one 220.35 131752670 BXGC0010643 (E)-10-Hydroxy-8-decenoic acid C10H18O3 RCXJFGCVOBRFEH-FNORWQNLSA-N OC\C=C\CCCCCCC(O)=O InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,11H,1-4,6,8-9H2,(H,12,13)/b7-5+ (8E)-10-hydroxydec-8-enoic acid 186.25 5312741 CHEMBL458520 BXGC0010644 Panaxydol chlorohydrin C17H25ClO2 PBNFQEYKZLUTLH-UHFFFAOYSA-N CCCCCCCC(Cl)C(O)CC#CC#CC(O)C=C InChI=1S/C17H25ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h4,15-17,19-20H,2-3,5-7,10,13-14H2,1H3 10-chloroheptadec-1-en-4,6-diyne-3,9-diol 296.83 130664 BXGC0010645 3-Tritriacontanone C33H66O AJSCLJOGICXEJM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC InChI=1S/C33H66O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)4-2/h3-32H2,1-2H3 tritriacontan-3-one 478.88 545660 BXGC0010646 (6Z,9Z)-6,9-Pentadecadien-2-one C15H26O PBWOSGBKOJCBNQ-QEFCTBRHSA-N CCCCC\C=C/C\C=C\CCCC(C)=O InChI=1S/C15H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3/b8-7-,11-10+ (6E,9Z)-pentadeca-6,9-dien-2-one 222.37 131752671 BXGC0010647 13-Tetradecene-1,3-diyne-6,7-diol C14H20O2 WOVGAQBKTGZPTO-UHFFFAOYSA-N OC(CCCCCC=C)C(O)CC#CC#C InChI=1S/C14H20O2/c1-3-5-7-8-10-12-14(16)13(15)11-9-6-4-2/h2-3,13-16H,1,5,7-8,10-12H2 tetradec-13-en-1,3-diyne-6,7-diol 220.31 53440552 BXGC0010648 Cerebronic acid C24H48O3 MSUOLNSQHLHDAS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=O InChI=1S/C24H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(25)24(26)27/h23,25H,2-22H2,1H3,(H,26,27) 2-hydroxytetracosanoic acid 384.64 102430 BXGC0010649 Typhaneoside C34H42O20 POMAQDQEVHXLGT-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3 3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 770.69 14353383 BXGC0010650 (6beta,7beta,12beta,13beta)-7-Hydroxy-11,16-dioxo-8,14-apianadien-22,6-olide C23H28O5 IEPYKUBVROCHOQ-UGSJJWJGSA-N [H][C@]12C(C)=CC(=O)[C@@]1(C(C)C)C(=O)C1=C2[C@@H](O)[C@H]2OC(=O)[C@@]11CCCC(C)(C)C21 InChI=1S/C23H28O5/c1-10(2)23-12(24)9-11(3)14(23)13-15(19(23)26)22-8-6-7-21(4,5)18(22)17(16(13)25)28-20(22)27/h9-10,14,16-18,25H,6-8H2,1-5H3/t14-,16-,17-,18?,22+,23-/m1/s1 10-hydroxy-7,13,13-trimethyl-4-(propan-2-yl)-18-oxapentacyclo[9.5.2.01,12.02,?.0?,?]octadeca-2(9),6-diene-3,5,17-trione 384.47 BXGC0010651 Olitoriusin C41H62O19 NJSLEWLDVLXNKW-UHFFFAOYSA-N CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 InChI=1S/C41H62O19/c1-18-35(60-37-34(51)32(49)30(47)26(59-37)16-55-36-33(50)31(48)29(46)25(14-42)58-36)24(44)12-28(56-18)57-20-3-8-39(17-43)22-4-7-38(2)21(19-11-27(45)54-15-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42,44,46-53H,3-10, 7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecane-2-carbaldehyde 858.92 14562772 BXGC0010652 Cynarasaponin C C42H66O14 HLVIRJDEEXUEKR-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H66O14/c1-19-10-15-42(37(52)56-35-31(48)28(45)27(44)22(18-43)53-35)17-16-40(6)21(26(42)20(19)2)8-9-24-39(5)13-12-25(38(3,4)23(39)11-14-41(24,40)7)54-36-32(49)29(46)30(47)33(55-36)34(50)51/h8,19-20,22-33,35-36,43-49H,9-18H2,1-7H3,(H,50,51) 6-{[4,4,6a,6b,11,12,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 794.97 131752672 BXGC0010653 Ginsenoside Rh2 C36H62O8 CKUVNOCSBYYHIS-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3 2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 622.87 14081290 BXGC0010654 Ginsenoside F2 C42H72O13 SWIROVJVGRGSPO-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 2-{[2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 785.01 12831933 BXGC0010655 Ginsenoside Rg3 C42H72O13 RWXIFXNRCLMQCD-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3 2-[(4,5-dihydroxy-2-{[16-hydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 785.01 12901617 BXGC0010656 Gynosaponin S C48H82O18 ZRBFCAALKKNCJG-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H 2-{[2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 947.15 13059252 BXGC0010657 Ginsenoside Rs1 C55H92O23 HAJTYGKLQDXTPO-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)39(63)31(75-49)23-72-47-43(67)36(60)28(59)21-71-47)26-12-17-54(8)35(26)27(58)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)37(61)29(20-56)73-50)77-48-44(68)40(64)38(62)30(74-48) [6-({4,5-dihydroxy-2-[(16-hydroxy-2,6,6,10,11-pentamethyl-14-{6-methyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]hept-5-en-2-yl}tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trih 1121.31 85044013 BXGC0010658 Gynosaponin I C47H80O17 ZTQSADJAYQOCDD-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H 2-{[2-(16-hydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 917.13 15574810 BXGC0010659 Ginsenoside RA0 C60H102O28 LDIAQNKCRRXZCD-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-53-48(78)43(73)40(70)31(84-53)23-79-51-46(76)41(71)36(66)27(19-61)80-51)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-54-49(44(74)38(68)29(21-63)82-54)87-55-50(45(75)39(69)30(22- 2-[(2-{5-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-6-methylhept-5 1271.44 73981591 BXGC0010660 Ginsenoside Ra3 C59H100O27 QUNSGRLNZDSQJC-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81- 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,5-dihydroxy-6-(hydroxymethyl) 1241.41 73157064 BXGC0010661 Ginsenoside Rs2 C55H92O23 YLMBQJRKOKVUCP-UHFFFAOYSA-N CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC(O)C3C(CCC43C)C(C)(CCC=C(C)C)OC3OC(COC4OC(CO)C(O)C4O)C(O)C(O)C3O)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)38(62)31(74-49)23-71-47-43(67)37(61)29(21-57)72-47)26-12-17-54(8)35(26)27(59)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)39(63)30(75-50)22-70-25(3)58)77-48-44(68)40(64)36(60)2 (6-{[14-(2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl)-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydro 1121.31 73157065 BXGC0010662 Lyciumoside III C32H56O13 OZHKUJVWCFTHRG-IDXRHMDNSA-N C\C(CC\C=C(/C)CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)=C/CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C32H56O13/c1-7-32(6,45-30-28(40)26(38)24(36)21(17-34)43-30)15-9-12-18(2)10-8-11-19(3)13-14-22(31(4,5)41)44-29-27(39)25(37)23(35)20(16-33)42-29/h7,11-12,20-30,33-41H,1,8-10,13-17H2,2-6H3/b18-12+,19-11+ 2-{[(6E,10E)-2-hydroxy-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-6,10,15-trien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 648.78 131752673 BXGC0010663 Ginsenoside Rh1 C36H62O9 RAQNTCRNSXYLAH-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3 2-{[5,16-dihydroxy-14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 638.87 12855917 BXGC0010664 Ginsenoside F1 C36H62O9 XNGXWSFSJIQMNC-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3 2-(hydroxymethyl)-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxane-3,4,5-triol 638.87 12855923 BXGC0010665 Ginsenoside F3 C41H70O13 HJRVLGWTJSLQIG-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3 2-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}hept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 770.99 72809424 BXGC0010666 Ginsenoside M6a C48H82O19 IAEZLXLDZBZQPU-UKTHLTGXSA-N CC(C)(O)\C=C\CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C48H82O19/c1-43(2,61)13-9-14-48(8,67-41-38(60)35(57)32(54)25(20-50)63-41)22-10-16-47(7)30(22)23(52)18-28-45(5)15-12-29(44(3,4)27(45)11-17-46(28,47)6)65-42-39(36(58)33(55)26(21-51)64-42)66-40-37(59)34(56)31(53)24(19-49)62-40/h9,13,22-42,49-61H,10- 2-{[(4E)-2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-hydroxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxan 963.15 131752674 BXGC0010667 Cynarasaponin J C47H74O19 WFSMZACCERKEEN-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(CC1O)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H74O19/c1-42(2)16-21-20-8-9-25-44(5)12-11-27(63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)22(49)19-61-38)43(3,4)24(44)10-13-46(25,7)45(20,6)14-15-47(21,17-26(42)50)41(60)66-39-34(57)30(53)29(52)23(18-48)62-39/h8,21-36,38-40,48-57H, 3,4-dihydroxy-6-{[10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxyl 943.08 131752675 BXGC0010668 Cynarasaponin F C41H64O14 VCNMKNJFULJAPB-UHFFFAOYSA-N CC1C(O)CC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1C)C(O)=O InChI=1S/C41H64O14/c1-18-19(2)26-20-8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,7)39(20,6)14-15-41(26,36(50)51)16-21(18)42)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h8,18-19,21-32,34-35,42-47H,9-17H2,1-7H3,(H,48,49)(H,50,51 6-[(8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 780.94 131752676 BXGC0010669 Cynarasaponin E C42H66O15 UHQNVKKALWJDQL-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H66O15/c1-19-9-14-42(37(53)57-35-31(49)28(46)27(45)22(17-43)54-35)16-15-40(5)21(26(42)20(19)2)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-32(50)29(47)30(48)33(56-36)34(51)52/h7,19-20,22-33,35-36,43-50H,8-18H2,1-6H3,(H,51,52) 3,4,5-trihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid 810.96 75071998 BXGC0010670 Cynarasaponin D C47H74O19 QHWJYYBRVQGYAR-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H74O19/c1-20-9-14-47(42(60)66-40-35(57)31(53)30(52)24(17-48)62-40)16-15-45(5)22(28(47)21(20)2)7-8-26-43(3)12-11-27(44(4,19-49)25(43)10-13-46(26,45)6)63-41-37(33(55)32(54)36(64-41)38(58)59)65-39-34(56)29(51)23(50)18-61-39/h7,20-21,23-37,39-41,4 3,4-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carb 943.08 131752677 BXGC0010671 Marmesin rhamnoside C20H24O8 HOSJGHRJSDQCPE-UHFFFAOYSA-N CC1OC(OC(C)(C)C2CC3=C(O2)C=C2OC(=O)C=CC2=C3)C(O)C(O)C1O InChI=1S/C20H24O8/c1-9-16(22)17(23)18(24)19(25-9)28-20(2,3)14-7-11-6-10-4-5-15(21)27-12(10)8-13(11)26-14/h4-6,8-9,14,16-19,22-24H,7H2,1-3H3 2-{2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]propan-2-yl}-2H,3H,7H-furo[3,2-g]chromen-7-one 392.4 131752678 BXGC0010672 BL II C28H22O12 BKYOIMKDXAUYEQ-UHFFFAOYSA-N CC(=O)OC1=C(OC(C)=O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1 InChI=1S/C28H22O12/c1-12(29)35-21-10-19-20(11-22(21)36-13(2)30)40-28-24(19)27(39-16(5)33)25(37-14(3)31)23(26(28)38-15(4)32)17-6-8-18(34)9-7-17/h6-11,34H,1-5H3 5,10,12,13-tetrakis(acetyloxy)-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.02,?]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate 550.47 10053287 BXGC0010673 BL III C26H20O11 RCCVHCHMVALAKN-UHFFFAOYSA-N CC(=O)OC1=CC=C(C=C1)C1=C(OC(C)=O)C(OC(C)=O)=C2C3=C(OC2=C1OC(C)=O)C=C(O)C(O)=C3 InChI=1S/C26H20O11/c1-11(27)33-16-7-5-15(6-8-16)21-23(34-12(2)28)25(36-14(4)30)22-17-9-18(31)19(32)10-20(17)37-26(22)24(21)35-13(3)29/h5-10,31-32H,1-4H3 3,6-bis(acetyloxy)-5-[4-(acetyloxy)phenyl]-11,12-dihydroxy-8-oxatricyclo[7.4.0.02,?]trideca-1(9),2,4,6,10,12-hexaen-4-yl acetate 508.43 10413926 BXGC0010674 BL V C22H16O9 YJCDGKMVAYETOP-UHFFFAOYSA-N CC(=O)OC1=C(OC(C)=O)C(=C(O)C2=C1C1=C(O2)C=C(O)C(O)=C1)C1=CC=C(O)C=C1 InChI=1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3 3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.02,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate 424.36 10002448 CHEMBL3238009 BXGC0010675 Ginsenoyne H C19H26O3 DFNOHNMHWQVJHX-UHFFFAOYSA-N CCC(OC(C)=O)C#CC#CCC1OC1CCCCCC=C InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4,17-19H,1,5-8,11,14-15H2,2-3H3 8-[3-(hept-6-en-1-yl)oxiran-2-yl]octa-4,6-diyn-3-yl acetate 302.41 15725814 BXGC0010676 Ginsenoyne F C19H24O3 WGUFHMCIXUZUAL-UHFFFAOYSA-N CC(=O)OC(C=C)C#CC#CCC1OC1CCCCCC=C InChI=1S/C19H24O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4-5,17-19H,1-2,6-8,11,14-15H2,3H3 8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl acetate 300.39 15725812 BXGC0010677 Methylsyringin C18H26O9 KDZYNPVXUQIVAO-PLNGDYQASA-N COC\C=C/C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 InChI=1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4- 2-{2,6-dimethoxy-4-[(1Z)-3-methoxyprop-1-en-1-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 386.39 131752679 BXGC0010678 5'-Hydroxy-3'-methoxysativan C18H20O6 DGDBODTZBJMGDR-UHFFFAOYSA-N COC1=C(O)C=C(C2COC3=C(C2)C=CC(O)=C3)C(OC)=C1OC InChI=1S/C18H20O6/c1-21-16-13(8-14(20)17(22-2)18(16)23-3)11-6-10-4-5-12(19)7-15(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol 332.35 131752680 BXGC0010679 Pavetannin B2 C45H36O18 BYSRPHRKESMCPO-SAPOJKNTSA-N O[C@@H]1CC2=C(O)C=C(O)C([C@H]3[C@@H](O)[C@H](OC4=C5[C@@H]6[C@@H](O)[C@@](OC7=CC(O)=CC(O)=C67)(OC5=CC(O)=C34)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,4 (1R,5R,6R,7R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol 864.76 13990886 CHEMBL445468 BXGC0010680 Geranyl xylosyl-glucoside C21H36O10 IEGFOTASSBZIBZ-GHXNOFRVSA-N CC(C)=CCC\C(C)=C/COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7- 2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 448.5 131752681 BXGC0010681 Guajavin A C56H40O32 QJOSZTCZZUNIRY-WLVQCKIMSA-N [H][C@]1([C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]2[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C2O[C@@H]([C@@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C56H40O32/c57-17-9-18(58)31(48-13(17)5-26(66)47(85-48)11-1-19(59)36(67)20(60)2-11)34-33-35-32(44(75)46(77)45(33)76)30-16(8-25(65)40(71)43(30)74)55(81)88-51(50(34)87-56(35)82)49-27(84-52(78)12-3-21(61)37(68)22(62)4-12)10-83-53(79)14-6-23(63)38(69) 10-{2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-13,16-dioxatetracyclo[13.3.1.0?,1?.0?,11]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxat 1224.9 BXGC0010682 alpha-Peroxyachifolide C20H24O7 UMHHYRUGXILZJB-ISOVPUPJSA-N [H][C@@]12[C@H]3OC(=O)C(=C)[C@@H]3C[C@@H](O)[C@@](C)(OC(=O)C(\C)=C\C)[C@@]11OO[C@]2(C)C=C1 InChI=1S/C20H24O7/c1-6-10(2)16(22)25-19(5)13(21)9-12-11(3)17(23)24-14(12)15-18(4)7-8-20(15,19)27-26-18/h6-8,12-15,21H,3,9H2,1-2,4-5H3/b10-6+/t12-,13+,14-,15-,18+,19+,20-/m0/s1 3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,1?.0?,?]pentadec-14-en-2-yl (2E)-2-methylbut-2-enoate 376.4 BXGC0010683 Lyciumoside II C38H64O17 QAUYGCMOBFCRSP-AFAFYZGOSA-N C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C38H64O17/c1-6-38(5,55-36-33(49)30(46)27(43)24(17-40)52-36)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)19-50-37-34(31(47)28(44)25(18-41)53-37)54-35-32(48)29(45)26(42)23(16-39)51-35/h6,10,13-14,23-37,39-49H,1,7-9,11-12,15-19H2,2-5H3/b20-10-,21-14+,22-1 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 792.9 131752684 BXGC0010684 Lyciumoside I C32H54O12 HQUVEBJUUSKUCJ-YLCPDNOISA-N C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C32H54O12/c1-6-32(5,44-31-29(40)27(38)25(36)23(17-34)43-31)15-9-14-20(3)11-7-10-19(2)12-8-13-21(4)18-41-30-28(39)26(37)24(35)22(16-33)42-30/h6,10,13-14,22-31,33-40H,1,7-9,11-12,15-18H2,2-5H3/b19-10-,20-14+,21-13+ 2-(hydroxymethyl)-6-{[(2E,6Z,10E)-2,6,10,14-tetramethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-1-yl]oxy}oxane-3,4,5-triol 630.76 131752685 BXGC0010685 1,5-Dihydroxy-2-methoxy-6-methylanthraquinone C16H12O5 JJTIQZJKQCQNJK-UHFFFAOYSA-N COC1=C(O)C2=C(C=C1)C(=O)C1=C(C=CC(C)=C1O)C2=O InChI=1S/C16H12O5/c1-7-3-4-8-11(13(7)17)14(18)9-5-6-10(21-2)16(20)12(9)15(8)19/h3-6,17,20H,1-2H3 1,5-dihydroxy-2-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione 284.26 13412795 BXGC0010686 2-Hydroxypisatin C17H14O7 PAURLKLZDUKKLK-UHFFFAOYSA-N COC1=C(O)C=C2C3OC4=CC5=C(OCO5)C=C4C3(O)COC2=C1 InChI=1S/C17H14O7/c1-20-13-4-11-8(2-10(13)18)16-17(19,6-21-11)9-3-14-15(23-7-22-14)5-12(9)24-16/h2-5,16,18-19H,6-7H2,1H3 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-2,4(8),9,13,15,17-hexaene-1,15-diol 330.29 BXGC0010687 Ethyl crotonate C6H10O2 ZFDIRQKJPRINOQ-HYXAFXHYSA-N CCOC(=O)\C=C/C InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3- ethyl (2Z)-but-2-enoate 114.14 5354263 BXGC0010688 Ginsenoyne G C19H28O3 UDOFLRJQZVKUBL-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#CC(CC)OC(C)=O InChI=1S/C19H28O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h17-19H,4-8,11,14-15H2,1-3H3 8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-yl acetate 304.42 15725813 BXGC0010689 (2E,4E)-2,4-Dodecadienal C12H20O QKTZBZWNADPFOL-BNFZFUHLSA-N CCCCCCC\C=C\C=C\C=O InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+ (2E,4E)-dodeca-2,4-dienal 180.29 5367530 BXGC0010690 Pergillin C15H16O4 MKXDAWJZYZIEIP-UHFFFAOYSA-N CC(C)=C1OC2=C(C=CC3=C2COC(C)(O)C3)C1=O InChI=1S/C15H16O4/c1-8(2)13-12(16)10-5-4-9-6-15(3,17)18-7-11(9)14(10)19-13/h4-5,17H,6-7H2,1-3H3 11-hydroxy-11-methyl-4-(propan-2-ylidene)-3,12-dioxatricyclo[7.4.0.02,?]trideca-1(9),2(6),7-trien-5-one 260.29 44559765 CHEMBL470469 BXGC0010691 Hericenone F C35H54O6 ACYSSVIUKOTZQD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)40-26-28-23-32(39-5)30-20-21-35(4,24-29(37)22-27(2)3)41-34(30)31(28)25-36/h22-23,25H,6-21,24,26H2,1-5H3 [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoate 570.8 11757751 BXGC0010692 Hericenone G C37H58O6 GGXBOOLRGQUWIV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O InChI=1S/C37H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h24-25,27H,6-23,26,28H2,1-5H3 [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl octadecanoate 598.85 10348545 BXGC0010693 Hericenone H C37H54O6 WQODVCURNLADTH-IWCZYTNJSA-N CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3/b11-10+,14-13+ [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl (9E,12E)-octadeca-9,12-dienoate 594.82 10416073 BXGC0010694 Colupox a C25H36O5 PJJKEFBNTHAOBF-UHFFFAOYSA-N CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O InChI=1S/C25H36O5/c1-14(2)9-11-25(12-10-15(3)4)22(27)17-13-18(24(7,8)29)30-21(17)19(23(25)28)20(26)16(5)6/h9-10,16,18,28-29H,11-13H2,1-8H3 6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1-benzofuran-4-one 416.55 BXGC0010695 Colupdox a C25H36O6 KXYBBCKZQBTXQB-UHFFFAOYSA-N CC(C)C(=O)C1=C(O)C2(CC=C(C)C)CC(OC2=C(CC2OC2(C)C)C1=O)C(C)(C)O InChI=1S/C25H36O6/c1-13(2)9-10-25-12-17(23(5,6)29)30-22(25)15(11-16-24(7,8)31-16)20(27)18(21(25)28)19(26)14(3)4/h9,14,16-17,28-29H,10-12H2,1-8H3 7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one 432.55 BXGC0010696 Colupox b C25H36O5 OIQBFSJIAYCREW-UHFFFAOYSA-N CC(C)C1CC2(CC=C(C)C)C(O1)=C(CC1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O InChI=1S/C25H36O5/c1-13(2)9-10-25-12-17(14(3)4)29-23(25)16(11-18-24(7,8)30-18)21(27)19(22(25)28)20(26)15(5)6/h9,14-15,17-18,28H,10-12H2,1-8H3 7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2-(propan-2-yl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one 416.55 BXGC0010697 Oolonghomobisflavan A C45H36O22 BJFGFQSYHAXQPO-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C1OC2=C(CC3=C4OC(C(CC4=C(O)C=C3O)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C45H36O22/c46-22-12-24(48)20-10-34(64-44(62)16-5-30(54)38(60)31(55)6-16)40(14-1-26(50)36(58)27(51)2-14)66-42(20)18(22)9-19-23(47)13-25(49)21-11-35(65-45(63)17-7-32(56)39(61)33(57)8-17)41(67-43(19)21)15-3-28(52)37(59)29(53)4-15/h1-8,12-13,34-35,40 8-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 928.75 14520989 BXGC0010698 Oolonghomobisflavan B C45H36O22 FKRUMFFNBGSGGM-UHFFFAOYSA-N OC1=CC(=CC(O)=C1O)C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(CC1=C3OC(C(CC3=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C(O)=C2 InChI=1S/C45H36O22/c46-22-12-23(47)20-10-34(65-44(62)16-5-29(53)39(60)30(54)6-16)42(15-3-27(51)38(59)28(52)4-15)67-43(20)19(22)9-18-24(48)13-33-21(36(18)57)11-35(41(64-33)14-1-25(49)37(58)26(50)2-14)66-45(63)17-7-31(55)40(61)32(56)8-17/h1-8,12-13,34-35,41 6-{[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 928.75 14520995 BXGC0010699 Americanin D C18H16O6 CGSLPFBMGQUTKF-UPHRSURJSA-N OCC1C(OC2=C1C=C(\C=C/C=O)C=C2O)C1=CC(O)=C(O)C=C1 InChI=1S/C18H16O6/c19-5-1-2-10-6-12-13(9-20)17(24-18(12)16(23)7-10)11-3-4-14(21)15(22)8-11/h1-8,13,17,20-23H,9H2/b2-1- (2Z)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal 328.32 131752686 BXGC0010700 (3beta,8x,9x,15x,24x)-8,9-Epoxyergosta-5,22-diene-3,15-diol C28H44O3 HXIUWYSJPGHECU-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CC(O)C2C34CC=C5CC(O)CCC5(C)C3(CCC12C)O4 InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-16-23(30)24-25(22,5)13-14-28-26(6)11-10-21(29)15-20(26)9-12-27(24,28)31-28/h7-9,17-19,21-24,29-30H,10-16H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-18-oxapentacyclo[8.7.1.01,1?.02,?.011,1?]octadec-7-ene-5,12-diol 428.65 131752687 BXGC0010701 Isoannoreticuin C35H64O7 FGLYVGRJXTUDRE-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3 5-{5,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one 596.88 75052022 BXGC0010702 Annoreticuin C35H64O7 KMWNDWVUJGIBII-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCC(O)CCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 5-methyl-3-{2,7,13-trihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 596.88 72778911 BXGC0010703 Repandiol C10H10O4 BQWDCZPSFPXRCB-UHFFFAOYSA-N OCC1OC1C#CC#CC1OC1CO InChI=1S/C10H10O4/c11-5-9-7(13-9)3-1-2-4-8-10(6-12)14-8/h7-12H,5-6H2 (3-{4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diyn-1-yl}oxiran-2-yl)methanol 194.18 127295 BXGC0010704 Sorgolactone C18H20O5 KHSREFIWULNDAB-JYRVWZFOSA-N CC1CCCC2=C1C1OC(=O)\C(=C/OC3OC(=O)C(C)=C3)C1C2 InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8- 3-methyl-5-{[(3Z)-8-methyl-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,8bH-indeno[1,2-b]furan-3-ylidene]methoxy}-2,5-dihydrofuran-2-one 316.35 131752688 BXGC0010705 Gigantetronenin C37H66O7 LFIZQGRMDGWRQH-CCEZHUSRSA-N CCCCCCCCCCCC\C=C\CCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-16-17-20-31(38)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14+ 3-(2-hydroxy-7-{5-[(8E)-1,4,5-trihydroxyhenicos-8-en-1-yl]oxolan-2-yl}heptyl)-5-methyl-2,5-dihydrofuran-2-one 622.92 6439484 BXGC0010706 Curcumin III C21H20O4 YIKBSQXTKGFYHB-SOSXVSKCSA-N OC1=CC=C(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)C=C1 InChI=1S/C21H20O4/c22-18-11-7-16(8-12-18)3-1-5-20(24)15-21(25)6-2-4-17-9-13-19(23)14-10-17/h1-2,5-14,22-23H,3-4,15H2/b5-1-,6-2+ (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione 336.38 131752689 BXGC0010707 Curcumin II C22H22O5 RGMADVSAJHLTDE-MFDSWNTHSA-N COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC=C(O)C=C2)=C1 InChI=1S/C22H22O5/c1-27-22-14-17(10-13-21(22)26)5-3-7-20(25)15-19(24)6-2-4-16-8-11-18(23)12-9-16/h2-3,6-14,23,26H,4-5,15H2,1H3/b6-2-,7-3+ (2Z,7E)-9-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)nona-2,7-diene-4,6-dione 366.41 131752690 BXGC0010708 Curcumin I C23H24O6 COTOOGZUELSHJZ-KYPMKJFLSA-N COC1=C(O)C=CC(C\C=C\C(=O)CC(=O)\C=C/CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C23H24O6/c1-28-22-13-16(9-11-20(22)26)5-3-7-18(24)15-19(25)8-4-6-17-10-12-21(27)23(14-17)29-2/h3-4,7-14,26-27H,5-6,15H2,1-2H3/b7-3-,8-4+ (2Z,7E)-1,9-bis(4-hydroxy-3-methoxyphenyl)nona-2,7-diene-4,6-dione 396.43 131752691 BXGC0010709 2,4-Dihydroxychalcone C15H12O3 LKNPFZQVNZFLIC-VQHVLOKHSA-N OC1=CC(O)=C(\C=C\C(=O)C2=CC=CC=C2)C=C1 InChI=1S/C15H12O3/c16-13-8-6-12(15(18)10-13)7-9-14(17)11-4-2-1-3-5-11/h1-10,16,18H/b9-7+ (2E)-3-(2,4-dihydroxyphenyl)-1-phenylprop-2-en-1-one 240.25 6433293 CHEMBL373249 BXGC0010710 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl C20H26O4 BUKCOURGDZTOBF-UHFFFAOYSA-N CC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C InChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3 4-[3,4-dihydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)benzene-1,2-diol 330.42 642531 BXGC0010711 3,4,4'-Trihydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl C20H26O3 HNHWYZDOESMBLD-UHFFFAOYSA-N CC(C)C1=CC(=C(C)C(O)=C1O)C1=CC(C(C)C)=C(O)C=C1C InChI=1S/C20H26O3/c1-10(2)14-8-16(12(5)7-18(14)21)17-9-15(11(3)4)20(23)19(22)13(17)6/h7-11,21-23H,1-6H3 4-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)benzene-1,2-diol 314.42 14396469 BXGC0010712 Colupone C30H44O4 KPPHPIMYCLGAER-UHFFFAOYSA-N CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O InChI=1S/C30H44O4/c1-19(2)11-15-29(16-12-20(3)4)26(32)24(25(31)23(9)10)27(33)30(28(29)34,17-13-21(5)6)18-14-22(7)8/h11-14,23,32H,15-18H2,1-10H3 5-hydroxy-2,2,6,6-tetrakis(3-methylbut-2-en-1-yl)-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione 468.67 6482366 BXGC0010713 Orientalone C14H12O5 RRQIDDGRIQVTGM-UHFFFAOYSA-N COC1=CC(=O)C2=C(C(O)=C(C(C)=O)C(C)=C2)C1=O InChI=1S/C14H12O5/c1-6-4-8-9(16)5-10(19-3)13(17)12(8)14(18)11(6)7(2)15/h4-5,18H,1-3H3 7-acetyl-8-hydroxy-2-methoxy-6-methyl-1,4-dihydronaphthalene-1,4-dione 260.24 12742405 BXGC0010714 Piperenol B C21H20O7 PCFGXGDGOLIQTE-UHFFFAOYSA-N OC1C(O)C(O)(COC(=O)C2=CC=CC=C2)C=CC1OC(=O)C1=CC=CC=C1 InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2 [4-(benzoyloxy)-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate 384.38 14890283 BXGC0010715 Propyl butyrate C7H14O2 HUAZGNHGCJGYNP-UHFFFAOYSA-N CCCOC(=O)CCC InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3 propyl butanoate 130.18 7770 BXGC0010716 Isopropyl butyrate C7H14O2 FFOPEPMHKILNIT-UHFFFAOYSA-N CCCC(=O)OC(C)C InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3 propan-2-yl butanoate 130.18 61184 BXGC0010717 Butyl butyrate C8H16O2 XUPYJHCZDLZNFP-UHFFFAOYSA-N CCCCOC(=O)CCC InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 butyl butanoate 144.21 7983 BXGC0010718 Gibberellin A90 C19H24O6 ZRNQDBNUGCCKBO-UHFFFAOYSA-N CC12CC(O)C(O)C3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-13(12(18)15(22)23)17(2,16(24)25-19)7-10(20)14(19)21/h9-14,20-21H,1,3-7H2,2H3,(H,22,23) 13,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 85370845 BXGC0010719 Gibberellin A79 C19H24O7 PVXFGQIIGNNJHW-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C(O)C(O)C2O)C(=C)C5 InChI=1S/C19H24O7/c1-7-5-18-6-8(7)3-4-9(18)19-12(10(18)15(23)24)17(2,16(25)26-19)13(21)11(20)14(19)22/h8-14,20-22H,1,3-6H2,2H3,(H,23,24) 12,13,14-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 364.39 85366860 BXGC0010720 Assamicain C C44H36O22 BQUPFUJDKCDVAE-UHFFFAOYSA-N OC1=CC(O)=C(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(OC(C(C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C=C2O)C(O)=C1 InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(65-43(62)16-5-28(53)40(60)29(54)6-16)35(14-1-24(49)38(58)25(50)2-14)36-23(48)13-32-20(37(36)57)12-34(42(64-32)15-3-26(51)39(59)27(52)4-15)66-44(63)17-7-30(55)41(61)31(56)8-17/h1-10,13,33-35,42,45-61H, 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate 916.74 14284588 BXGC0010721 2-Galloylglucose C13H16O10 DZAITDYEHYKPKZ-UHFFFAOYSA-N OCC1OC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(13(21)22-7)23-12(20)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-19,21H,3H2 2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate 332.26 14034252 BXGC0010722 Guajavin B C56H38O32 YRBMKGMWALNDRF-NARGYMRGSA-N [H][C@]1([C@@H]2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]2OC3=O)C1=C(O)C=C2O[C@@H]([C@@H](O)CC2=C1O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C56H38O32/c57-14-7-21-10(3-20(63)48(84-21)9-1-15(58)35(65)16(59)2-9)34(64)26(14)31-30-33-29(44(74)47(77)45(30)75)28-32-27(42(72)46(76)43(28)73)25-13(6-19(62)38(68)41(25)71)53(79)85-22-8-83-52(78)11-4-17(60)36(66)39(69)23(11)24-12(5-18(61)37(67)40 7,8,9,12,13,14,24,25,26,29,30,31,34,35,36-pentadecahydroxy-45-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,2?.13?,?1.02,2?.0?,1?.011,1?.032,??.033,3?]hexatetraconta-5(10),6,8,11 1222.88 BXGC0010723 Psiguavin C55H34O31 FBMMPPRXNHNHJR-ZHHLGMFXSA-N [H][C@@]12C3=C4C(=O)[C@]11OC(=O)[C@@]5(O)C(=O)C=C([C@H]6OC7=C(C[C@@H]6O)C(O)=CC(O)=C7[C@]4([H])[C@H](OC3=O)[C@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C24)C2=C(C=C(O)C(O)=C2O)C(=O)O[C@@H]2COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@@H]32)[C@@]15[H] InChI=1S/C55H34O31/c56-13-6-14(57)24-26-27-30-31(55(47(27)72)46-12(5-20(62)54(46,79)53(78)86-55)41-18(61)1-8(13)42(24)82-41)29-28-25(38(69)40(71)39(29)70)23-11(4-17(60)34(65)37(23)68)49(74)81-19-7-80-48(73)9-2-15(58)32(63)35(66)21(9)22-10(3-16(59)33(64)36 9,11,19,25,26,27,30,31,32,42,43,44,47,48,49,61-hexadecahydroxy-3,14,21,35,38,53,55-heptaoxatetradecacyclo[26.26.3.212,1?.1?,22.11?,1?.12?,33.02,?.0?,23.0?,13.02?,??.03?,??.0??,??.0??,?1.022,??]dohexaconta-5,8(13),9,11,16,24(57),25,27,29(58),30,32,40,42,44 1190.84 BXGC0010724 Psidinin C C55H38O31 NIFMLTJCPJDRJC-CIMVVWNWSA-N [H][C@@]12[C@@H]3OC(=O)C4C(=C(O)C(=O)C14OC1=CC(O)=C4C[C@@H](O)[C@H](OC4=C21)C1=CC(O)=C(O)C(O)=C1)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]3[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C55H38O31/c56-17-9-26-31(45-13(17)5-25(64)44(82-45)11-1-18(57)35(65)19(58)2-11)33-47-48(85-53(78)16-8-24(63)39(69)42(72)30(16)32-34(54(79)84-47)55(33,86-26)49(74)43(32)73)46-27(81-50(75)12-3-20(59)36(66)21(60)4-12)10-80-51(76)14-6-22(61)37(67)40( 10-[5,8,20,21,22,25-hexahydroxy-17,26,28-trioxo-9-(3,4,5-trihydroxyphenyl)-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.0?,11.01?,23.02?,2?]nonacosa-3,5,11,18(23),19,21,24-heptaen-15-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0 1194.87 BXGC0010725 Camellianin D C83H62O50 HVRIHMHFMAINAY-PJXRUGNLSA-N OC([C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]1[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(OC3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]3C(O)O[C@@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)= InChI=1S/C83H62O50/c84-27-2-1-17(3-29(27)86)66-39(96)6-19-28(85)14-30(87)49(67(19)127-66)64(112)71-72(132-81(120)24-11-37(94)54(102)61(109)46(24)45-23(80(119)130-71)10-36(93)53(101)60(45)108)69-40(97)15-123-77(116)25-13-41(57(105)63(111)48(25)47-21(78(117 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 3-{[10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)me 1859.35 BXGC0010726 (S)-Nerolidyl acetate C17H28O2 PRNJXUQTUSFYLV-NTCAYCPXSA-N CC(C)=CCC\C(C)=C\CCC(C)(OC(C)=O)C=C InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+ (6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate 264.4 5363426 BXGC0010727 Physagulin F C30H40O9 XIINLGCQYPFDPD-UHFFFAOYSA-N CC(C1CC(C)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C InChI=1S/C30H40O9/c1-14-12-20(38-25(34)15(14)2)16(3)30-24(39-30)23(37-17(4)31)29(36)19-13-22(33)28(35)10-7-8-21(32)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,33,35-36H,9-13H2,1-6H3 6-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2,16,17-trihydroxy-7,11-dimethyl-12-oxo-5-oxapentacyclo[8.8.0.02,?.0?,?.011,1?]octadec-13-en-3-yl acetate 544.63 74820162 BXGC0010728 N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]cinnamide C19H21NO3 PJIOBHFHQZPYOX-MDWZMJQESA-N COC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1 InChI=1S/C19H21NO3/c1-22-17-11-9-16(10-12-17)18(23-2)14-20-19(21)13-8-15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,20,21)/b13-8+ (2E)-N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide 311.37 5471458 BXGC0010729 N-[2-Ethoxy-2-(4-methoxyphenyl)ethyl]cinnamide C20H23NO3 LXXLURHVWSXSJP-NTEUORMPSA-N CCOC(CNC(=O)\C=C\C1=CC=CC=C1)C1=CC=C(OC)C=C1 InChI=1S/C20H23NO3/c1-3-24-19(17-10-12-18(23-2)13-11-17)15-21-20(22)14-9-16-7-5-4-6-8-16/h4-14,19H,3,15H2,1-2H3,(H,21,22)/b14-9+ (2E)-N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide 325.4 101288388 BXGC0010730 Piperenol A C21H20O7 ZOJARMGZFXZIBH-UHFFFAOYSA-N OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O InChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2 [5-(benzoyloxy)-3,4,6-trihydroxycyclohex-1-en-1-yl]methyl benzoate 384.38 14890277 BXGC0010731 Abscisic alcohol C15H22O3 GRJFTUSJGMRSSJ-YXJPLFFZSA-N C\C(=C/CO)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6+ 4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one 250.33 13629031 BXGC0010732 Abscisic alcohol 11-glucoside C21H32O8 PMGQCIZHFNQTAO-YTEPGLGFSA-N C\C(=C/COC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+ 4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}penta-1,3-dien-1-yl]cyclohex-2-en-1-one 412.47 131752697 BXGC0010733 beta-Elemenone C15H22O ABLPGPHZENVRRH-UHFFFAOYSA-N CC(=C)C1CC(=C(C)C)C(=O)CC1(C)C=C InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3 5-ethenyl-5-methyl-4-(prop-1-en-2-yl)-2-(propan-2-ylidene)cyclohexan-1-one 218.33 519762 BXGC0010734 Brassilexin C9H6N2S NHMBEDDKDVIBQD-UHFFFAOYSA-N N1C2=C(C=NS2)C2=CC=CC=C12 InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H 8H-[1,2]thiazolo[5,4-b]indole 174.22 135413564 BXGC0010735 Physalin P C28H30O10 LDYGFZHEHXLMTL-SQFQSZJFSA-N [H][C@]12[C@@]34OC[C@H]5C(=O)O[C@]([H])(C[C@@]15C)[C@]1(C)OC(=O)[C@](O)(CCC5[C@@]3([H])C=C[C@@]3(O)CC=CC(=O)[C@]53C)[C@]21OC4=O InChI=1S/C28H30O10/c1-22-11-17-24(3)28-19(22)27(21(32)38-28,35-12-15(22)18(30)36-17)14-6-9-25(33)8-4-5-16(29)23(25,2)13(14)7-10-26(28,34)20(31)37-24/h4-6,9,13-15,17,19,33-34H,7-8,10-12H2,1-3H3/t13?,14-,15+,17-,19-,22-,23+,24+,25+,26+,27+,28+/m1/s1 14,17-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,?.02,2?.0?,1?.0?,1?.01?,2?.021,2?]nonacosa-11,15-diene-4,10,22,29-tetrone 526.53 BXGC0010736 Ustiloxin A C28H43N5O12S QRLBQXQEGMBXFM-UHFFFAOYSA-N CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CC(O)CC(N)C(O)=O InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,4 2-amino-5-({4-[(carboxymethyl)carbamoyl]-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-13-yl}sulfinyl)-4-hydroxypentanoic acid 673.73 4480102 BXGC0010737 Ganoderic acid J C30H42O7 KIJCKCLHIXLFEW-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21,23,35H,8-14H2,1-7H3,(H,36,37) 6-{12-hydroxy-2,6,6,11,15-pentamethyl-5,9,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid 514.65 14109407 BXGC0010738 Rofficerone C30H48O2 JGOGEYGCWRVPQA-UHFFFAOYSA-N CC1C2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CCC1(C)O InChI=1S/C30H48O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h9,19,21-22,24,32H,10-18H2,1-8H3 11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one 440.7 131752699 BXGC0010739 Heliannuol A C15H22O3 FWVBSUZWRAYTJB-UHFFFAOYSA-N CC1CCC(O)C(C)(C)OC2=C1C=C(O)C(C)=C2 InChI=1S/C15H22O3/c1-9-5-6-14(17)15(3,4)18-13-7-10(2)12(16)8-11(9)13/h7-9,14,16-17H,5-6H2,1-4H3 2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-2H-1-benzoxocine-3,8-diol 250.33 15241136 BXGC0010740 Ginsenoside Rh3 C36H60O7 PHLXREOMFNVWOH-NHDPSOOVSA-N CC(C)=CC\C=C(\C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11- 2-({16-hydroxy-2,6,6,10,11-pentamethyl-14-[(2Z)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 604.86 131752700 BXGC0010741 Ginsenoside M7cd C36H62O10 YWQANVSRCZLIRL-UHFFFAOYSA-N CC(=C)C(O)CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C InChI=1S/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(44)28(43)27(42)23(17-37)45-31)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(41)32(3,4)30(33)22(40)16-35(24,34)7/h19-31,37-44H,1,9-17H2,2-8H3 2-[(5-hydroxy-6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}hept-6-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 654.87 131752701 BXGC0010742 Ginsenoside La C42H70O13 HXXZFHABSSZFHB-UHFFFAOYSA-N CC(C)=CC1CC(C)(OC2OC(CO)C(O)C(O)C2O)C2CCC3(C)C2C(CC2C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC32C)O1 InChI=1S/C42H70O13/c1-20(2)15-21-17-42(8,55-37-35(50)33(48)31(46)25(19-44)53-37)22-9-13-41(7)29(22)23(51-21)16-27-39(5)12-11-28(38(3,4)26(39)10-14-40(27,41)6)54-36-34(49)32(47)30(45)24(18-43)52-36/h15,21-37,43-50H,9-14,16-19H2,1-8H3 2-{[1,2,6,6,10,17-hexamethyl-15-(2-methylprop-1-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-oxapentacyclo[11.7.1.02,11.0?,1?.01?,21]henicosan-17-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 783 14769397 BXGC0010743 1,2,3,5,6,8-Hexathionane C3H6S6 ZOJCTXCAPUGEKN-UHFFFAOYSA-N C1SCSSSCSS1 InChI=1S/C3H6S6/c1-4-2-7-9-8-3-6-5-1/h1-3H2 1,2,3,5,6,8-hexathionane 234.47 6428768 BXGC0010744 Ganoderic acid V1 C30H42O7 FELIGGHUKPABHF-CXUHLZMHSA-N C\C(=C/CCC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O)C(O)=O InChI=1S/C30H42O7/c1-16(25(35)36)9-8-11-29(6,37)20-14-22(34)30(7)24-17(31)13-19-26(2,3)21(33)10-12-27(19,4)23(24)18(32)15-28(20,30)5/h9,19-21,33,37H,8,10-15H2,1-7H3,(H,35,36)/b16-9+ (2E)-6-hydroxy-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9,12,17-trioxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid 514.65 131752702 BXGC0010745 4-Formyl-3-(formylmethyl)-4-hexenoic acid C9H12O4 DBMWDRVDXUPGBP-UQCOIBPSSA-N C\C=C(\C=O)C(CC=O)CC(O)=O InChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2- (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid 184.19 59561170 BXGC0010746 3-Propyl-1,2-cyclopentanedione C8H12O2 QBJXYRWUKSOXQY-UHFFFAOYSA-N CCCC1CCC(=O)C1=O InChI=1S/C8H12O2/c1-2-3-6-4-5-7(9)8(6)10/h6H,2-5H2,1H3 3-propylcyclopentane-1,2-dione 140.18 54219268 BXGC0010747 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one C8H12O2 RMXYMRMUZJILGN-UHFFFAOYSA-N CC1C(C)C(=O)C(O)=C1C InChI=1S/C8H12O2/c1-4-5(2)7(9)8(10)6(4)3/h4-5,10H,1-3H3 2-hydroxy-3,4,5-trimethylcyclopent-2-en-1-one 140.18 528707 BXGC0010748 Ethyl 1-(methylthio)propyl disulfide C6H14S3 YPJBMNWGGROJKJ-UHFFFAOYSA-N CCSSC(CC)SC InChI=1S/C6H14S3/c1-4-6(7-3)9-8-5-2/h6H,4-5H2,1-3H3 1-(ethyldisulfanyl)-1-(methylsulfanyl)propane 182.37 6429019 BXGC0010749 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one C8H11NO JOAMMKKZSZEDHD-UHFFFAOYSA-N O=C1CCC2=C1NCCC2 InChI=1S/C8H11NO/c10-7-4-3-6-2-1-5-9-8(6)7/h9H,1-5H2 1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one 137.18 6428973 BXGC0010750 Gossyvertin C16H18O4 WDKQNEBNLKMOLB-UHFFFAOYSA-N COC1=C(O)C2=C(C=C1C)C(=CC(O)=C2C=O)C(C)C InChI=1S/C16H18O4/c1-8(2)10-6-13(18)12(7-17)14-11(10)5-9(3)16(20-4)15(14)19/h5-8,18-19H,1-4H3 2,8-dihydroxy-7-methoxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde 274.31 186727 BXGC0010751 2,3,6,7-Tetrahydro-7-methylcyclopent[b]azepin-8(1H)-one C10H13NO ILPLRBRVDMHSCS-UHFFFAOYSA-N CC1CC2=C(NCCC=C2)C1=O InChI=1S/C10H13NO/c1-7-6-8-4-2-3-5-11-9(8)10(7)12/h2,4,7,11H,3,5-6H2,1H3 7-methyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one 163.22 67117575 BXGC0010752 4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one C8H12O2 FFJYTCCZZSZBGQ-UHFFFAOYSA-N CCC1CC(=O)C(O)=C1C InChI=1S/C8H12O2/c1-3-6-4-7(9)8(10)5(6)2/h6,10H,3-4H2,1-2H3 4-ethyl-2-hydroxy-3-methylcyclopent-2-en-1-one 140.18 528704 BXGC0010753 3-Methyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one C10H15NO SXIDVHLMAKILQP-UHFFFAOYSA-N CC1=C(N2CCCC2)C(=O)CC1 InChI=1S/C10H15NO/c1-8-4-5-9(12)10(8)11-6-2-3-7-11/h2-7H2,1H3 3-methyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one 165.23 18185989 BXGC0010754 5-Methyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one C10H15NO OYIXGZDXSCZURQ-UHFFFAOYSA-N CC1CC=C(N2CCCC2)C1=O InChI=1S/C10H15NO/c1-8-4-5-9(10(8)12)11-6-2-3-7-11/h5,8H,2-4,6-7H2,1H3 5-methyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one 165.23 9834050 BXGC0010755 3,5,5-Trimethyl-1,2-cyclopentanedione C8H12O2 GGXVKCBZJYLSCZ-UHFFFAOYSA-N CC1CC(C)(C)C(=O)C1=O InChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h5H,4H2,1-3H3 3,3,5-trimethylcyclopentane-1,2-dione 140.18 69698813 BXGC0010756 3-Isopropyl-1,2-cyclopentanedione C8H12O2 QGJSBGJNGUBEKG-UHFFFAOYSA-N CC(C)C1CCC(=O)C1=O InChI=1S/C8H12O2/c1-5(2)6-3-4-7(9)8(6)10/h5-6H,3-4H2,1-2H3 3-(propan-2-yl)cyclopentane-1,2-dione 140.18 12914412 BXGC0010757 Oryzalexin S C20H32O2 OXKYBEZXRLIPKC-UHFFFAOYSA-N CC1=CC2CCC3C(C)(CO)CC(O)CC3(C)C22CCC1C2 InChI=1S/C20H32O2/c1-13-8-15-4-5-17-18(2,12-21)10-16(22)11-19(17,3)20(15)7-6-14(13)9-20/h8,14-17,21-22H,4-7,9-12H2,1-3H3 6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.01,1?.02,?]hexadec-11-en-4-ol 304.47 131752705 BXGC0010758 Tuberonone C15H24O2 JNIVOKDEGVTPPC-UHFFFAOYSA-N CC(C)C1CC(O)C(=C)C2CCC(C12)C(C)=O InChI=1S/C15H24O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,11-15,17H,3,5-7H2,1-2,4H3 1-[5-hydroxy-4-methylidene-7-(propan-2-yl)-octahydro-1H-inden-1-yl]ethan-1-one 236.35 131752706 BXGC0010759 21-Hydroxyisoglabrolide C30H44O5 PTBIPWZVPOYGSK-UHFFFAOYSA-N CC12CC3(OC1=O)C1=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CCC3(C)CC2O InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3 9,20-dihydroxy-6,10,10,14,15,18,21-heptamethyl-23-oxahexacyclo[19.2.1.01,1?.02,1?.0?,1?.0?,11]tetracos-2-ene-4,22-dione 484.67 78385074 BXGC0010760 Glycyrrhetol C30H48O3 JCGXIYQLRYPHDG-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CO)CCC3(C)CCC12C InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3 10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-13-one 456.7 5317761 BXGC0010761 Ganolucidic acid C C30H46O7 FMQZBQQCIZBLHW-UHFFFAOYSA-N CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(CO)C1CC3 InChI=1S/C30H46O7/c1-16(11-18(32)12-17(2)26(36)37)20-13-24(35)30(6)19-7-8-22-27(3,10-9-23(34)28(22,4)15-31)25(19)21(33)14-29(20,30)5/h16-17,20,22-24,31,34-35H,7-15H2,1-6H3,(H,36,37) 6-[5,12-dihydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid 518.68 14109400 BXGC0010762 20,24-Epoxy-25,26-dihydroxydammaran-3-one C30H50O4 LBWOQWCMNAJNNC-UHFFFAOYSA-N CC(O)(CO)C1CCC(C)(O1)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC21C InChI=1S/C30H50O4/c1-25(2)21-11-16-28(5)22(26(21,3)14-12-23(25)32)9-8-19-20(10-15-27(19,28)4)30(7)17-13-24(34-30)29(6,33)18-31/h19-22,24,31,33H,8-18H2,1-7H3 14-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-one 474.72 131752707 BXGC0010763 Physagulin E C36H50O14 FOBLFFYOXRPILL-UHFFFAOYSA-N CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC12C InChI=1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3 7,8,11-trihydroxy-2,15-dimethyl-14-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadeca-4,13-dien-12-yl acetate 706.77 85091430 BXGC0010764 Physagulin G C36H50O15 LBNOIKRBLYMNFW-UHFFFAOYSA-N CC(C1CC(COC2OC(CO)C(O)C(O)C2O)=C(C)C(=O)O1)C12OC1C(OC(C)=O)C1(O)C3CC(O)C4(O)CC=CC(=O)C4(C)C3CCC21C InChI=1S/C36H50O15/c1-15-18(14-47-31-27(43)26(42)25(41)22(13-37)50-31)11-21(49-30(15)44)16(2)36-29(51-36)28(48-17(3)38)35(46)20-12-24(40)34(45)9-6-7-23(39)33(34,5)19(20)8-10-32(35,36)4/h6-7,16,19-22,24-29,31,37,40-43,45-46H,8-14H2,1-5H3 2,16,17-trihydroxy-7,11-dimethyl-6-{1-[5-methyl-6-oxo-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,6-dihydro-2H-pyran-2-yl]ethyl}-12-oxo-5-oxapentacyclo[8.8.0.02,?.0?,?.011,1?]octadec-13-en-3-yl acetate 722.77 131752708 BXGC0010765 4,7-Didehydroneophysalin B C28H28O9 KUSIVZBQAMNZCO-WTNVZHRJSA-N [H][C@]12[C@@]34OC[C@H]5C(=O)O[C@]([H])(C[C@@]15C)[C@]1(C)OC(=O)[C@](O)(CCC5[C@@]3([H])C=CC3=CC=CC(=O)[C@]53C)[C@]21OC4=O InChI=1S/C28H28O9/c1-23-11-18-25(3)28-20(23)27(22(32)37-28,34-12-16(23)19(30)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)21(31)36-25/h4-8,14-16,18,20,33H,9-12H2,1-3H3/t14?,15-,16+,18-,20-,23-,24+,25+,26+,27+,28+/m1/s1 5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,?.02,2?.0?,1?.0?,1?.01?,2?.021,2?]nonacosa-11,13,15-triene-4,10,22,29-tetrone 508.52 BXGC0010766 25,27-Dihydro-4,7-didehydro-7-deoxyphysalin A C28H30O9 NSFHPMKDYVTYOY-UHFFFAOYSA-N CC1C(=O)OC2CC1(C)C1C3(O)C4C=CC5=CC=CC(=O)C5(C)C4CCC4(O)C(=O)OC2(C)C14OC3=O InChI=1S/C28H30O9/c1-13-19(30)35-18-12-23(13,2)20-27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)21(31)36-25(18,4)28(20,26)37-22(27)32/h5-9,13,15-16,18,20,33-34H,10-12H2,1-4H3 6,19-dihydroxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.02,?.03,1?.03,22.0?,1?.01?,1?]heptacosa-8,10,12-triene-5,14,20,25-tetrone 510.53 73825229 BXGC0010767 Isophysalin B C28H30O9 HRUAQJXBUYEBPK-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(CC=C5C=CCC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5 InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4-5,7,14-16,18-19,33H,6,8-12H2,1-3H3 5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacosa-12,14-diene-4,10,22,29-tetrone 510.53 22748169 BXGC0010768 Isophysalin G C28H30O10 JMNMXSXLYDOMTI-UHFFFAOYSA-N CC12OC(=O)C3(O)CCC4C(C=CC5=CC(O)CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5 InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-16(23)21(32)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)22(33)37-25/h4-5,8,13-16,18-19,29,34H,6-7,9-11H2,1-3H3 5,12-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.11?,2?.01,?.02,2?.0?,1?.0?,1?.021,2?]nonacosa-13,15-diene-4,10,22,29-tetrone 526.53 74336861 BXGC0010769 (5alpha,14alpha,24R)-14-Methylergostan-3-one C29H50O WOVIRZFRRNEFES-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h19-22,24-26H,8-18H2,1-7H3 14-(5,6-dimethylheptan-2-yl)-2,11,15-trimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-one 414.71 86173288 BXGC0010770 (5alpha,14alpha)-14-Methylcholestan-3-one C28H48O ZMYBKDLUDWAJSA-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-21,23-25H,7-18H2,1-6H3 2,11,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-one 400.68 618582 BXGC0010771 Ginsenoside Rg6 C42H70O12 ZVTVWDXRNMHGNY-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(=C)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3 2-[(2-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,5-dien-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 767 75231332 BXGC0010772 Oryzalexin E C20H32O2 RGLTYROISYBKIW-BDUQCRIQSA-N [H][C@]12CCC3=C[C@@](C)(CC[C@@]3(O)[C@]1(C)CC[C@@H](O)C2(C)C)C=C InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1 (2R,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,4b-diol 304.47 86289490 BXGC0010773 alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose C18H32O16 XSGDQAKVXQNLMJ-UHFFFAOYSA-N OCC1OC(O)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-8(22)12(26)15(16(29)31-4)34-18-14(28)11(25)9(23)6(33-18)3-30-17-13(27)10(24)7(21)5(2-20)32-17/h4-29H,1-3H2 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxane-2,4,5-triol 504.44 131752709 BXGC0010774 alpha-D-Xylopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-D-glucose C17H30O15 BSCUNSVAACYEAI-UHFFFAOYSA-N OCC1OC(O)C(O)C(O)C1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C17H30O15/c18-1-5-14(10(23)11(24)15(27)30-5)32-17-13(26)9(22)8(21)6(31-17)3-29-16-12(25)7(20)4(19)2-28-16/h4-27H,1-3H2 6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]oxane-2,3,4-triol 474.41 74428025 BXGC0010775 4-beta-Laminaribiosylglucose C18H32O16 ODDPRQJTYDIWJU-UHFFFAOYSA-N OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)C(O)OC3CO)C2O)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2 (2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal 504.44 14841532 BXGC0010776 alpha-D-Glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-D-glucose C18H32O16 QSESWLKFTMBIPZ-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OCC3OC(O)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol 504.44 5195976 BXGC0010777 3-beta-Cellobiosylglucose C18H32O16 NLCKNAHSPSUVER-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(OC3C(O)C(O)OC(CO)C3O)OC2CO)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-7(22)9(24)11(26)17(31-4)33-14-6(3-21)32-18(12(27)10(14)25)34-15-8(23)5(2-20)30-16(29)13(15)28/h4-29H,1-3H2 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 504.44 78421838 BXGC0010778 Guttiferone A C38H50O6 QKKRBNPMUBNTPA-UHFFFAOYSA-N CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(O)=C(C(=O)C3=CC(O)=C(O)C=C3)C(=O)C1(CC=C(C)C)C2=O InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-40,42H,10,14,18-20,22H2,1-9H3 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione 602.8 BXGC0010779 Aromadendrene epoxide C15H24O XPGWKKLDFXNBPJ-UHFFFAOYSA-N CC1CCC2C1C1C(CCC22CO2)C1(C)C InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3 1,1,2-trimethyl-decahydrospiro[cyclopropa[e]azulene-5,2'-oxirane] 220.35 528759 BXGC0010780 gamma-Pinacene C20H32 UJUWZMUCEGGBOH-CXDHOTJMSA-N CC(C)C1=C\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\1 InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16H,6-7,9-10,13,15H2,1-5H3/b17-8-,18-12-,19-11-,20-14- (1Z,3Z,7Z,11Z)-1,7,11-trimethyl-4-(propan-2-yl)cyclotetradeca-1,3,7,11-tetraene 272.47 6004093 BXGC0010781 (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one C29H50O4 DYENWMUXSKPFLC-UHFFFAOYSA-N CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3 14-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-one 462.7 73834440 BXGC0010782 Sativoside B1 C63H106O35 QYITWZRZMMUYMO-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC(O)C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16- 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,19-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013, 1423.49 14464368 BXGC0010783 Auberganol C15H28O2 XALRSJNOMCWQJW-UHFFFAOYSA-N CC1C(O)CCC2(C)CCC(CC12)C(C)(C)O InChI=1S/C15H28O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h10-13,16-17H,5-9H2,1-4H3 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalen-2-ol 240.38 85157952 BXGC0010784 Samarangenin A C37H28O18 JENRLNPKDHPCHO-ZLLFRDDPSA-N O[C@H]1[C@@H]2OC3=CC(O)=CC(O)=C3C1C1=C3O[C@@H]([C@@H](CC3=C(O)C=C1O)OC(=O)C1=CC(OC3=C(O)C(O)=C(O)C=C23)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2/t24-,27?,31-,33-,35-/m 3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1?,1?.113,1?.02,?.01?,2?.02?,32]pentatriaconta-2(7),3,5,13(34),14,16,19,21,23,27,29,31-dodecaen-12-one 760.61 10395354 BXGC0010785 Samarangenin B C44H32O22 OLBCNYLXXLYHAI-IRFKPTBDSA-N OC1=CC(O)=C2C3[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=CC(=C1)C(=O)O[C@@H]1CC2=C(O)C=C(O)C3=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41 3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.1?,1?.113,1?.02,?.01?,2?.02?,32]pentatriaconta-2(7),3,5,13(34),14,16,19,21,23,27,29,31-dodecaen-33-yl 3,4,5-trihydroxybenzoate 912.71 10463490 BXGC0010786 Assamicain A C44H36O22 SKYSKYXPHIEIOH-UHFFFAOYSA-N OC1=CC(O)=C(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(C2=CC(O)=C(O)C(O)=C2)C2=C3OC(C(CC3=C(O)C=C2O)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H, 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoate 916.74 14284578 BXGC0010787 Castalin C27H20O18 PPUHUWSVCUJGTD-HNBYGWOQSA-N [H][C@]12OC(=O)C3=C([C@H]1O)C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H](CO)[C@@H](O)[C@@H]2OC3=O InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14-,20-,23+,24+/m1/s1 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,?.0?,1?.011,2?.01?,21]nonacosa-5,7,9,11(28),12,14,16(21),17,19-nonaene-4,22,27-trione 632.44 15698968 BXGC0010788 2-O-beta-D-Glucopyranuronosyl-D-mannose C12H20O12 BWAUGERKDLCYMO-UHFFFAOYSA-N OCC1OC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O InChI=1S/C12H20O12/c13-1-2-3(14)5(16)9(11(21)22-2)24-12-7(18)4(15)6(17)8(23-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20) 3,4,5-trihydroxy-6-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid 356.28 73812535 BXGC0010789 3-O-alpha-D-Glucopyranuronosyl-D-xylose C11H18O11 CWFMVLQLLUZBPE-UHFFFAOYSA-N OCC1OC(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O InChI=1S/C11H18O11/c12-1-2-7(6(16)10(19)20-2)21-11-5(15)3(13)4(14)8(22-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18) 6-{[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 326.25 131752710 BXGC0010790 4-O-(4-O-Methyl-alpha-D-glucopyranuronosyl)-L-arabinose C12H20O11 SCLWJHZCJVLFST-UHFFFAOYSA-N COC1C(O)C(O)C(OC2COC(O)C(O)C2O)OC1C(O)=O InChI=1S/C12H20O11/c1-20-8-5(14)7(16)12(23-9(8)10(17)18)22-3-2-21-11(19)6(15)4(3)13/h3-9,11-16,19H,2H2,1H3,(H,17,18) 4,5-dihydroxy-3-methoxy-6-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxane-2-carboxylic acid 340.28 131752711 BXGC0010791 3-O-beta-D-Galactopyranuronosyl-D-galactose C12H20O12 GGFHJVYVXSKMOX-UHFFFAOYSA-N OCC1OC(O)C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O InChI=1S/C12H20O12/c13-1-2-3(14)8(7(18)11(21)22-2)23-12-6(17)4(15)5(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20) 3,4,5-trihydroxy-6-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxane-2-carboxylic acid 356.28 13915951 BXGC0010792 b-D-Glucuronopyranosyl-(1->3)-a-D-galacturonopyranosyl-(1->2)-L-rhamnose C18H28O17 ZQXWNXNNCNMCTA-UHFFFAOYSA-N CC1OC(O)C(OC2OC(C(O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)C(O)C1O InChI=1S/C18H28O17/c1-2-3(19)5(21)13(16(30)31-2)35-18-9(25)10(8(24)12(34-18)15(28)29)32-17-7(23)4(20)6(22)11(33-17)14(26)27/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29) 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid 516.4 75069229 BXGC0010793 b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose C36H54O33 GIFHBZRJNAUTFG-UHFFFAOYSA-N CC1OC(O)C(OC2OC(C(OC3OC(C)C(O)C(O)C3OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3O)C(O)=O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)C(O)C1O InChI=1S/C36H54O33/c1-3-5(37)9(41)23(31(58)59-3)66-35-17(49)19(62-33-14(46)8(40)12(44)21(64-33)28(52)53)25(26(69-35)30(56)57)68-36-24(10(42)6(38)4(2)60-36)67-34-16(48)18(15(47)22(65-34)29(54)55)61-32-13(45)7(39)11(43)20(63-32)27(50)51/h3-26,31-49,58H,1-2H 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[3-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid 1014.79 131752712 BXGC0010794 Prodelphinidin A2 3'-gallate C37H28O18 WXQMTHFXSUBUEQ-UHFFFAOYSA-N OC1C2C3=C(O)C=C(O)C=C3OC1(OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2 9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate 760.61 14521014 BXGC0010795 Neouralenol C20H18O7 NACBYUYHTLUWAI-UHFFFAOYSA-N CC(C)=CCC1=C(C=CC(O)=C1O)C1=C(O)C(=O)C2=C(O1)C=C(O)C(O)=C2 InChI=1S/C20H18O7/c1-9(2)3-4-10-11(5-6-13(21)17(10)24)20-19(26)18(25)12-7-14(22)15(23)8-16(12)27-20/h3,5-8,21-24,26H,4H2,1-2H3 2-[3,4-dihydroxy-2-(3-methylbut-2-en-1-yl)phenyl]-3,6,7-trihydroxy-4H-chromen-4-one 370.35 5320118 BXGC0010796 Uralenol C20H18O7 WOMWVGHYSNATOB-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC(O)=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C20H18O7/c1-9(2)3-4-10-5-11(6-14(23)17(10)24)20-19(26)18(25)16-13(22)7-12(21)8-15(16)27-20/h3,5-8,21-24,26H,4H2,1-2H3 2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5,7-trihydroxy-4H-chromen-4-one 370.35 5315126 50121024 CHEMBL113833 BXGC0010797 gamma-Glutamylcysteinylserine C11H19N3O7S QWHVIVGONDEFNH-UHFFFAOYSA-N NC(CCC(=O)NC(CS)C(=O)NC(CO)C(O)=O)C(O)=O InChI=1S/C11H19N3O7S/c12-5(10(18)19)1-2-8(16)13-7(4-22)9(17)14-6(3-15)11(20)21/h5-7,15,22H,1-4,12H2,(H,13,16)(H,14,17)(H,18,19)(H,20,21) 2-amino-4-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid 337.35 22723545 BXGC0010798 2,3,5,7,9-Pentathiadecane 2,2-dioxide C5H12O2S5 BHWJQDRVDKQMFE-UHFFFAOYSA-N CSSCSCSCS(C)(=O)=O InChI=1S/C5H12O2S5/c1-8-11-4-9-3-10-5-12(2,6)7/h3-5H2,1-2H3 methanesulfonyl[({[(methyldisulfanyl)methyl]sulfanyl}methyl)sulfanyl]methane 264.47 11777600 BXGC0010799 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol C19H28O3 AUQPBBOKCAROLF-DTQAZKPQSA-N CCCCCCCC(OC(C)=O)\C=C\C#CC#CC(O)CC InChI=1S/C19H28O3/c1-4-6-7-8-12-15-19(22-17(3)20)16-13-10-9-11-14-18(21)5-2/h13,16,18-19,21H,4-8,12,15H2,1-3H3/b16-13+ (9E)-15-hydroxyheptadec-9-en-11,13-diyn-8-yl acetate 304.42 131752713 BXGC0010800 6-Hydroxy-4,6-dimethyl-3-hepten-2-one C9H16O2 OAHJSCYHJQJALB-ALCCZGGFSA-N CC(=O)\C=C(\C)CC(C)(C)O InChI=1S/C9H16O2/c1-7(5-8(2)10)6-9(3,4)11/h5,11H,6H2,1-4H3/b7-5- (3Z)-6-hydroxy-4,6-dimethylhept-3-en-2-one 156.22 11615204 BXGC0010801 (all-E)-1,8,10-Heptadecatriene-4,6-diyne-3,12-diol C17H22O2 ADJNQGJVAJRCCO-KDFHGORWSA-N CCCCCC(O)\C=C\C=C\C#CC#CC(O)C=C InChI=1S/C17H22O2/c1-3-5-10-14-17(19)15-12-9-7-6-8-11-13-16(18)4-2/h4,7,9,12,15-19H,2-3,5,10,14H2,1H3/b9-7+,15-12+ (8E,10E)-heptadeca-1,8,10-trien-4,6-diyne-3,12-diol 258.36 131752714 BXGC0010802 5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one C43H74O4 VCUFPKRXFVNKKD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O)C=C(OC)C=C2O1 InChI=1S/C43H74O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35-40(44)43-41(45)36-39(46-2)37-42(43)47-38/h35-37,45H,3-34H2,1-2H3 5-hydroxy-7-methoxy-2-tritriacontyl-4H-chromen-4-one 655.05 5322151 BXGC0010803 Isoamericanol A C18H18O6 PPZYUSOIUGJLFB-UPHRSURJSA-N OC\C=C/C1=CC2=C(OC(CO)C(O2)C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1- 4-[3-(hydroxymethyl)-7-[(1Z)-3-hydroxyprop-1-en-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol 330.33 131752715 BXGC0010804 beta-D-Fructofuranosyl-(2->1)-beta-D-fructofuranosyl-(2->6)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructofuranosyl beta-D-fructofuranoside C30H52O26 WVWDDRFCJKOMSC-UHFFFAOYSA-N OCC1OC(CO)(OCC2(OCC3OC(OC4(COC5(CO)OC(CO)C(O)C5O)OC(CO)C(O)C4O)C(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O InChI=1S/C30H52O26/c31-1-10-16(38)22(44)27(6-35,52-10)49-8-29(24(46)18(40)12(3-33)54-29)48-5-14-15(37)20(42)21(43)26(51-14)56-30(25(47)19(41)13(4-34)55-30)9-50-28(7-36)23(45)17(39)11(2-32)53-28/h10-26,31-47H,1-9H2 2-{[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[2-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-tr 828.72 BXGC0010805 alpha-L-Rhamnopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-L-fucose C18H32O14 JUZCTRWLASLKLG-UHFFFAOYSA-N CC1OC(OC2C(O)C(CO)OC(OC3C(O)C(C)OC(O)C3O)C2O)C(O)C(O)C1O InChI=1S/C18H32O14/c1-4-7(20)10(23)11(24)17(29-4)32-15-9(22)6(3-19)30-18(13(15)26)31-14-8(21)5(2)28-16(27)12(14)25/h4-27H,3H2,1-2H3 2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxy]oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol 472.44 131752716 BXGC0010806 4-O-Methyl-a-D-glucosyl-(1->2)-b-D-xylosyl-(1->4)-D-xylose C17H28O15 XZGRJCXNJVJWKJ-UHFFFAOYSA-N COC1C(O)C(O)C(OC2C(O)C(O)COC2OC2COC(O)C(O)C2O)OC1C(O)=O InChI=1S/C17H28O15/c1-27-11-8(21)10(23)16(32-13(11)14(24)25)31-12-6(19)4(18)2-29-17(12)30-5-3-28-15(26)9(22)7(5)20/h4-13,15-23,26H,2-3H2,1H3,(H,24,25) 6-({4,5-dihydroxy-2-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxan-3-yl}oxy)-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid 472.4 78382737 BXGC0010807 Pterocaryanin B C27H22O18 XFEDUHVHOZXTGB-UHFFFAOYSA-N OCC1OC(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H22O18/c28-5-13-21(43-24(38)6-1-9(29)16(33)10(30)2-6)22-23(27(41)42-13)45-26(40)8-4-12(32)18(35)20(37)15(8)14-7(25(39)44-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-37,41H,5H2 3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,?.01?,1?]docosa-1(22),2(7),3,5,18,20-hexaen-14-yl 3,4,5-trihydroxybenzoate 634.45 14057218 BXGC0010808 Ginsenol C15H26O QOXUIQMPPDIDGM-UHFFFAOYSA-N CC1(C)CC2(O)C3(C)CCCC2(C)CCC13 InChI=1S/C15H26O/c1-12(2)10-15(16)13(3)7-5-8-14(15,4)11(12)6-9-13/h11,16H,5-10H2,1-4H3 1,5,5,8-tetramethyltricyclo[5.4.0.0?,?]undecan-7-ol 222.37 610072 BXGC0010809 (2E,6E,9xi)-Farnesol C15H26O2 RAFAKSIGGWRDFJ-CCLLZULESA-N CC(C)=CC(O)C\C(C)=C\CC\C(C)=C\CO InChI=1S/C15H26O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,15-17H,5-6,9,11H2,1-4H3/b13-8+,14-7+ (2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,9-diol 238.37 101648403 BXGC0010810 4''-O-Acetylafzelin C23H22O11 AGQLGMXLTFMOAP-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC(C)=O InChI=1S/C23H22O11/c1-9-20(32-10(2)24)18(29)19(30)23(31-9)34-22-17(28)16-14(27)7-13(26)8-15(16)33-21(22)11-3-5-12(25)6-4-11/h3-9,18-20,23,25-27,29-30H,1-2H3 6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate 474.41 14861229 BXGC0010811 3''-O-Acetylafzelin C23H22O11 APRVHMRKRPHQLM-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(OC(C)=O)C1O InChI=1S/C23H22O11/c1-9-17(28)21(32-10(2)24)19(30)23(31-9)34-22-18(29)16-14(27)7-13(26)8-15(16)33-20(22)11-3-5-12(25)6-4-11/h3-9,17,19,21,23,25-28,30H,1-2H3 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate 474.41 14861226 BXGC0010812 Kenposide B C21H36O10 XOSSHORSTHFGFX-UHFFFAOYSA-N CC(C)=CCC(COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C(C)=C InChI=1S/C21H36O10/c1-10(2)5-6-12(11(3)4)7-28-21-19(27)17(25)16(24)14(31-21)9-30-20-18(26)15(23)13(22)8-29-20/h5,12-27H,3,6-9H2,1-2,4H3 2-{[5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 448.5 73753502 BXGC0010813 Lacto-N-triose I C20H35NO16 CJOPBLPCFAQCNO-UHFFFAOYSA-N CC(=O)NC1C(OC2C(O)C(O)OC(CO)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25) N-[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide 545.49 22609086 BXGC0010814 3beta-Cycloartane-3,25-diol C30H52O2 VUMUFIITBXMVIJ-UHFFFAOYSA-N CC(CCCC(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H52O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h20-24,31-32H,8-19H2,1-7H3 15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 444.73 565447 BXGC0010815 3beta-Cycloart-5-ene-3,25-diol C30H50O2 RLKGJYSFFCRCGQ-UHFFFAOYSA-N CC(CCCC(C)(C)O)C1CCC2(C)C3CC=C4C5(CC35CCC12C)CCC(O)C4(C)C InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3 15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadec-8-en-6-ol 442.72 131752717 BXGC0010816 N-trans-Feruloyl-4-O-methyldopamine C19H21NO5 ACSWAJLDOHJFNA-VMPITWQZSA-N COC1=CC(\C=C\C(=O)NCCC2=CC(O)=C(OC)C=C2)=CC=C1O InChI=1S/C19H21NO5/c1-24-17-7-4-14(11-16(17)22)9-10-20-19(23)8-5-13-3-6-15(21)18(12-13)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+ (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide 343.37 14412557 BXGC0010817 Gravacridonol C19H17NO4 LTIJMFZBJZDNOD-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(=C)CO)C=C2O InChI=1S/C19H17NO4/c1-10(9-21)15-7-12-16(24-15)8-14(22)17-18(12)20(2)13-6-4-3-5-11(13)19(17)23/h3-6,8,15,21-22H,1,7,9H2,2H3 5-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 323.34 14805775 BXGC0010818 7-Chloro-6-demethylcepharadione B C18H12ClNO4 DBNFUUYMTAGFDM-UHFFFAOYSA-N COC1=C(OC)C2=C3C(NC(=O)C(=O)C3=C1)=C(Cl)C1=CC=CC=C21 InChI=1S/C18H12ClNO4/c1-23-11-7-10-12-13(17(11)24-2)8-5-3-4-6-9(8)14(19)15(12)20-18(22)16(10)21/h3-7H,1-2H3,(H,20,22) 8-chloro-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,?.013,1?]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione 341.75 131752718 BXGC0010819 Tricin arabinoside C22H22O11 MJMGQZTXKNKYCG-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1 InChI=1S/C22H22O11/c1-29-16-3-9(4-17(30-2)20(16)27)14-7-12(24)18-11(23)5-10(6-15(18)33-14)32-22-21(28)19(26)13(25)8-31-22/h3-7,13,19,21-23,25-28H,8H2,1-2H3 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 462.4 14354986 BXGC0010820 Kaempferol 3-(2G-apiosylrobinobioside) C32H38O19 PXDYLXHBUIPSMK-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H38O19/c1-11-19(37)22(40)24(42)29(47-11)45-8-17-20(38)23(41)27(51-31-28(43)32(44,9-33)10-46-31)30(49-17)50-26-21(39)18-15(36)6-14(35)7-16(18)48-25(26)12-2-4-13(34)5-3-12/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 726.63 5465152 CHEMBL2004567 BXGC0010821 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene C24H34O2 MGDFXJZWAHCAMS-UHFFFAOYSA-N C(CCCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1 InChI=1S/C24H34O2/c1(3-5-7-15-21-25-23-17-11-9-12-18-23)2-4-6-8-16-22-26-24-19-13-10-14-20-24/h9-14,17-20H,1-8,15-16,21-22H2 [(12-phenoxydodecyl)oxy]benzene 354.53 11051218 CHEMBL2380544 BXGC0010822 1,1'-[1,13-Tridecanediylbis(oxy)]bisbenzene C25H36O2 YBKOKZOLSIXILH-UHFFFAOYSA-N C(CCCCCCOC1=CC=CC=C1)CCCCCCOC1=CC=CC=C1 InChI=1S/C25H36O2/c1(2-4-6-8-16-22-26-24-18-12-10-13-19-24)3-5-7-9-17-23-27-25-20-14-11-15-21-25/h10-15,18-21H,1-9,16-17,22-23H2 [(13-phenoxytridecyl)oxy]benzene 368.55 85642320 BXGC0010823 1,1'-[1,11-Undecanediylbis(oxy)]bisbenzene C23H32O2 ZPWUBAJYGXZRQA-UHFFFAOYSA-N C(CCCCCOC1=CC=CC=C1)CCCCCOC1=CC=CC=C1 InChI=1S/C23H32O2/c1(2-4-6-14-20-24-22-16-10-8-11-17-22)3-5-7-15-21-25-23-18-12-9-13-19-23/h8-13,16-19H,1-7,14-15,20-21H2 [(11-phenoxyundecyl)oxy]benzene 340.5 71343858 BXGC0010824 Psidinin B C55H36O31 AULBOXDGSVHFPJ-SCYBQDIZSA-N [H][C@@]12[C@@H]3OC(=O)C4C(=C(O)C(=O)C14OC1=C2C(O)=C2C[C@H](O)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1)C1=C2C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]3OC2=O InChI=1S/C55H36O31/c56-14-1-9(2-15(57)34(14)63)45-19(61)3-10-20(81-45)7-21-26(33(10)62)31-47-48-46-22(8-80-50(75)11-4-16(58)35(64)38(67)23(11)24-12(52(77)83-46)5-17(59)36(65)39(24)68)82-51(76)13-6-18(60)37(66)40(69)25(13)27-29(53(78)85-48)28(42(71)44(73)4 7,8,9,12,13,14,25,26,27,30,31,32,35,42,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,44,51,54-heptaoxadodecacyclo[27.21.3.33?,??.02,2?.0?,1?.011,1?.023,2?.033,?3.03?,??.03?,??.0??,??.03?,??]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31 1192.86 BXGC0010825 Psidinin A C55H36O31 XWKIGIQTPIVWIV-RPGRQPPVSA-N [H][C@@]12[C@@H]3OC(=O)C4C(=C(O)C(=O)C14OC1=CC(O)=C4C[C@H](O)[C@H](OC4=C21)C1=CC(O)=C(O)C(O)=C1)C1=C2C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]1[C@@H]3OC2=O InChI=1S/C55H36O31/c56-14-7-21-26(45-10(14)3-20(62)44(82-45)9-1-15(57)33(63)16(58)2-9)31-47-48-46-22(8-80-50(75)11-4-17(59)34(64)37(67)23(11)24-12(52(77)83-46)5-18(60)35(65)38(24)68)81-51(76)13-6-19(61)36(66)39(69)25(13)27-29(53(78)85-48)28(41(71)43(73)40 7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-45-(3,4,5-trihydroxyphenyl)-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.33?,??.02,2?.0?,1?.011,1?.023,2?.033,?3.03?,??.03?,??.0?2,??.03?,??]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31 1192.86 BXGC0010826 Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallate C44H34O21 KRHJUZZZEMFSIW-XREIVNNOSA-N OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)C=C2O)C(O)=C1 InChI=1S/C44H34O21/c45-18-10-22(48)33-31(11-18)63-41(15-4-24(50)37(57)25(51)5-15)42(65-44(61)17-8-28(54)39(59)29(55)9-17)35(33)34-23(49)13-30-19(36(34)56)12-32(40(62-30)14-1-2-20(46)21(47)3-14)64-43(60)16-6-26(52)38(58)27(53)7-16/h1-11,13,32,35,40-42,45-5 (2R,3R,4S)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 898.73 11658004 BXGC0010827 5-Hydroxy-6-methoxycoumarin 7-glucoside C16H18O10 PIBSIXYTETZFRB-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC(=O)C=CC2=C1O InChI=1S/C16H18O10/c1-23-15-8(4-7-6(11(15)19)2-3-10(18)24-7)25-16-14(22)13(21)12(20)9(5-17)26-16/h2-4,9,12-14,16-17,19-22H,5H2,1H3 5-hydroxy-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 370.31 131752724 BXGC0010828 Homoeriodictyol 4'-isobutyrate C20H20O7 IGCZWOGVHOOOEO-UHFFFAOYSA-N COC1=C(OC(=O)C(C)C)C=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3 4-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl 2-methylpropanoate 372.37 42608010 BXGC0010829 Naringin 6''-malonate C30H34O17 YCOQCRMFNLZUCL-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O InChI=1S/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35) 3-[(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-oxopropanoic acid 666.59 74819370 BXGC0010830 xi-3,5-Dimethyl-2(5H)-furanone C6H8O2 SAXRUMLUKZBSTO-UHFFFAOYSA-N CC1OC(=O)C(C)=C1 InChI=1S/C6H8O2/c1-4-3-5(2)8-6(4)7/h3,5H,1-2H3 3,5-dimethyl-2,5-dihydrofuran-2-one 112.13 318158 CHEMBL253848 BXGC0010831 xi-3-Methyl-3-buten-2-ol C5H10O JEYLKNVLTAPJAF-UHFFFAOYSA-N CC(O)C(C)=C InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3 3-methylbut-3-en-2-ol 86.13 66329 BXGC0010832 xi-2-Mercapto-3-methyl-1-butanol C5H12OS QBYYSQQYPUMFOX-UHFFFAOYSA-N CC(C)C(S)CO InChI=1S/C5H12OS/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3 3-methyl-2-sulfanylbutan-1-ol 120.21 14249191 BXGC0010833 2-(1-Pentenyl)furan C9H12O LKSYSJTUBQSZBS-GQCTYLIASA-N CCC\C=C\C1=CC=CO1 InChI=1S/C9H12O/c1-2-3-4-6-9-7-5-8-10-9/h4-8H,2-3H2,1H3/b6-4+ 2-[(1E)-pent-1-en-1-yl]furan 136.19 5369956 BXGC0010834 2,5-Dimethyl-4-(1-pyrrolidinyl)-3(2H)-furanone C10H15NO2 FRPGHNBHIDMQGT-UHFFFAOYSA-N CC1OC(C)=C(N2CCCC2)C1=O InChI=1S/C10H15NO2/c1-7-9(10(12)8(2)13-7)11-5-3-4-6-11/h8H,3-6H2,1-2H3 2,5-dimethyl-4-(pyrrolidin-1-yl)-2,3-dihydrofuran-3-one 181.23 15553227 BXGC0010835 Methyl 4Z-octenoate C9H16O2 SSPBQLGVUAXSMH-AATRIKPKSA-N CCC\C=C\CCC(=O)OC InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+ methyl (4E)-oct-4-enoate 156.22 5366856 BXGC0010836 Ethyl 4Z-octenoate C10H18O2 WRUZCQAJIHSQPL-VOTSOKGWSA-N CCC\C=C\CCC(=O)OCC InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+ ethyl (4E)-oct-4-enoate 170.25 5352799 BXGC0010837 Tetrahydro-2-methyl-3-furanol C5H10O2 ZFVWBUVYNPLIIS-UHFFFAOYSA-N CC1OCCC1O InChI=1S/C5H10O2/c1-4-5(6)2-3-7-4/h4-6H,2-3H2,1H3 2-methyloxolan-3-ol 102.13 34742 BXGC0010838 5-Methyl-2-furanmethanethiol C6H8OS MGLMZOFGBDYNMH-UHFFFAOYSA-N CC1=CC=C(CS)O1 InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3 (5-methylfuran-2-yl)methanethiol 128.19 521873 BXGC0010839 1-(2-Furanyl)-1-butanone C8H10O2 GONWJZJNVDRECJ-UHFFFAOYSA-N CCCC(=O)C1=CC=CO1 InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3 1-(furan-2-yl)butan-1-one 138.16 228588 BXGC0010840 4-(3-Hydroxybutyl)-3,3,5-trimethylcyclohexanone C13H24O2 QIHMBTNCJUFMCE-UHFFFAOYSA-N CC(O)CCC1C(C)CC(=O)CC1(C)C InChI=1S/C13H24O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h9-10,12,14H,5-8H2,1-4H3 4-(3-hydroxybutyl)-3,3,5-trimethylcyclohexan-1-one 212.33 131752728 BXGC0010841 Pipertipine C20H27NO3 VIQYOKDVSJLKNG-WEVVVXLNSA-N O=C(CCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C20H27NO3/c22-20(21-13-7-4-8-14-21)10-6-3-1-2-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+ (7E)-8-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)oct-7-en-1-one 329.43 11110295 BXGC0010842 Theadibenzotropolone A C50H38O21 LEZCABNDEPYEFZ-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2O)C(=O)C(O)=C1 InChI=1S/C50H38O21/c51-18-5-28(54)25-13-35(61)48(69-37(25)8-18)23-11-33(59)45(65)41-21(23)1-16(3-31(57)43(41)63)47-40(15-27-30(56)7-20(53)10-39(27)68-47)71-50(67)17-2-22-24(12-34(60)46(66)42(22)44(64)32(58)4-17)49-36(62)14-26-29(55)6-19(52)9-38(26)70-49/h 5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulen-8-yl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carb 974.82 137199996 BXGC0010843 Cyclocalopin A C15H20O6 OGOHSCJKRSLFLO-UHFFFAOYSA-N CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3O)C12 InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-9,11-12,17,19H,5-6H2,1-3H3 2',6-dihydroxy-2',4,4'-trimethyl-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-ene-5,7'-dione 296.32 44631735 BXGC0010844 Cyclocalopin B C19H26O8 OAMXBKFTDLDKCN-UHFFFAOYSA-N CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(OC(C)=O)C3OC(C)=O)C12 InChI=1S/C19H26O8/c1-9-6-7-19(16(26-12(4)21)14(9)25-11(3)20)13-10(2)8-24-17(22)15(13)27-18(19,5)23/h6,10,13-16,23H,7-8H2,1-5H3 6-(acetyloxy)-2'-hydroxy-2',4,4'-trimethyl-7'-oxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-5-yl acetate 382.4 73118466 BXGC0010845 Cyclocalopin C1 C15H20O6 JCKVAXRAVFAUJA-UHFFFAOYSA-N CC1COC(=O)C2OC(C)(O)C3(C=CC(=C)C(O)C3O)C12 InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4-5,8-12,16-17,19H,1,6H2,2-3H3 2',5,6-trihydroxy-2',4'-dimethyl-4-methylidene-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-2-en-7'-one 296.32 85398159 BXGC0010846 Cyclocalopin D C23H32O13 PDSOUSYYTLHECG-UHFFFAOYSA-N CC1COC(=O)C2OC3(C)OC4CC3(C12)C(O)C(OC1OC(CO)C(O)C(O)C1O)=C4COC(C)=O InChI=1S/C23H32O13/c1-8-6-32-20(30)18-13(8)23-4-11(35-22(23,3)36-18)10(7-31-9(2)25)17(19(23)29)34-21-16(28)15(27)14(26)12(5-24)33-21/h8,11-16,18-19,21,24,26-29H,4-7H2,1-3H3 (14-hydroxy-3,9-dimethyl-6-oxo-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,8,10-trioxatetracyclo[9.3.1.01,?.02,?]pentadec-12-en-12-yl)methyl acetate 516.49 85315209 BXGC0010847 Cyclocalopin E C15H20O6 HQXFOQULVCDQQO-UHFFFAOYSA-N CC1COC(=O)C2OC3(C)OC4CC3(C12)C(O)C(=O)C4C InChI=1S/C15H20O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6-9,11-12,17H,4-5H2,1-3H3 14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,?.02,?]pentadecane-6,13-dione 296.32 85304669 BXGC0010848 Flusilazole C16H15F2N3Si FQKUGOMFVDPBIZ-UHFFFAOYSA-N C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 1-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole 315.39 73675 CHEMBL1900522 BXGC0010849 2-Hexylfuran C10H16O XBLCAKKYMZVLPU-UHFFFAOYSA-N CCCCCCC1=CC=CO1 InChI=1S/C10H16O/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3 2-hexylfuran 152.23 77408 BXGC0010850 a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose C17H30O15 KXPJZDSXKZWJBT-UHFFFAOYSA-N OCC1OC(OC2C(O)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O InChI=1S/C17H30O15/c18-1-4-7(20)10(23)13(26)16(30-4)28-3-6-9(22)11(24)14(15(27)29-6)32-17-12(25)8(21)5(2-19)31-17/h4-27H,1-3H2 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,4,5-triol 474.41 76376878 BXGC0010851 10-Acetylpanaxytriol C19H28O4 PNELZYLPPYPWTP-UHFFFAOYSA-N CCCCCCCC(OC(C)=O)C(O)CC#CC#CC(O)C=C InChI=1S/C19H28O4/c1-4-6-7-8-12-15-19(23-16(3)20)18(22)14-11-9-10-13-17(21)5-2/h5,17-19,21-22H,2,4,6-8,12,14-15H2,1,3H3 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate 320.42 131752729 BXGC0010852 Stigmastane-3,6-dione C29H48O2 HMMVBUVVQLUGQA-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-5,8-dione 428.69 543599 BXGC0010853 Epicatechin 8-C-galactoside C21H24O11 XWDHVYPMZCGHNM-SIYXLXDSSA-N OC[C@H]1OC([C@H](O)[C@@H](O)[C@H]1O)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC=C(O)C(O)=C1 InChI=1S/C21H24O11/c22-6-14-16(28)17(29)18(30)21(31-14)15-12(26)5-10(24)8-4-13(27)19(32-20(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-19,21-30H,4,6H2/t13-,14-,16+,17+,18-,19-,21?/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 452.41 131752730 BXGC0010854 O-Acetylcyclocalopin A C17H22O7 RFOIMKJJHPMORA-UHFFFAOYSA-N CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3OC(C)=O)C12 InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3 2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetate 338.35 85362420 BXGC0010855 Cyclocalopin F C15H18O6 UGWYLYUJRHPKJY-UHFFFAOYSA-N CC1COC(=O)C2OC3(C)OC4CC3(C12)C(O)C(=O)C4=C InChI=1S/C15H18O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6,8-9,11-12,17H,2,4-5H2,1,3H3 14-hydroxy-3,9-dimethyl-12-methylidene-5,8,10-trioxatetracyclo[9.3.1.01,?.02,?]pentadecane-6,13-dione 294.3 85295949 BXGC0010856 xi-2-Methyl-1,3-oxathiane C5H10OS VKZBKCJAWXBYBF-UHFFFAOYSA-N CC1OCCCS1 InChI=1S/C5H10OS/c1-5-6-3-2-4-7-5/h5H,2-4H2,1H3 2-methyl-1,3-oxathiane 118.2 542685 BXGC0010857 Serratol C20H34O ZVWXZFYWLABNOW-XBMWAWDJSA-N CC(C)C1(O)CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/C1 InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8-,18-12-,19-11- (3Z,7Z,11Z)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol 290.48 101618281 BXGC0010858 Sativoside R2 C56H92O27 QERHBVOJJKVACB-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)8 2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydro 1197.31 3474285 BXGC0010859 Sativoside R1 C62H104O33 ALCDRHDQCMYPMK-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(OC2OCC(O)C(O)C2O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-57-49(81)52(93-55-45(77)37(69)29(68)21-84-55)50(35(19-67)90-57)91-59-53(44(76)40(72)33(17-65)89-59) 2-{[2-({4,5-dihydroxy-2-[(5-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-2-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3- 1377.47 131752731 BXGC0010860 6,7-Dihydro-2,5-dimethyl-5H-cyclopentapyrazine C9H12N2 CTFGVWCFSGCLHZ-UHFFFAOYSA-N CC1CCC2=C1N=CC(C)=N2 InChI=1S/C9H12N2/c1-6-3-4-8-9(6)10-5-7(2)11-8/h5-6H,3-4H2,1-2H3 2,5-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine 148.21 530404 BXGC0010861 6,7-Dihydro-2,6-dimethyl-5H-cyclopentapyrazine C9H12N2 FKMPZHRHBYPYIZ-UHFFFAOYSA-N CC1CC2=C(C1)N=C(C)C=N2 InChI=1S/C9H12N2/c1-6-3-8-9(4-6)11-7(2)5-10-8/h5-6H,3-4H2,1-2H3 2,6-dimethyl-5H,6H,7H-cyclopenta[b]pyrazine 148.21 12306175 BXGC0010862 Butter acids C15H8Cl8O2 OJTHLNYBRBMCBW-UHFFFAOYSA-N CC(C)(C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(O)C(Cl)=C1Cl InChI=1S/C15H8Cl8O2/c1-15(2,3-5(16)9(20)13(24)10(21)6(3)17)4-7(18)11(22)14(25)12(23)8(4)19/h24-25H,1-2H3 2,3,5,6-tetrachloro-4-[2-(2,3,5,6-tetrachloro-4-hydroxyphenyl)propan-2-yl]phenol 503.85 85536 BXGC0010863 S-Methyl 3-methylthiobutyrate C6H12OS MPLWTJZAFOVXKP-UHFFFAOYSA-N CSC(=O)CC(C)C InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 3-methyl-1-(methylsulfanyl)butan-1-one 132.22 90246 BXGC0010864 (E,E)-2,6-Octadienal C8H12O CBXNRMOWVZUZQA-BLWKUPHCSA-N C\C=C\CC\C=C\C=O InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6+ (2E,6E)-octa-2,6-dienal 124.18 6365761 BXGC0010865 3-Oxooctanoic acid glycerides C11H21O6 MGCDWHRMOGSFGG-UHFFFAOYSA-M OCC(O)CO.CCCCCC(=O)CC([O-])=O InChI=1S/C8H14O3.C3H8O3/c1-2-3-4-5-7(9)6-8(10)11;4-1-3(6)2-5/h2-6H2,1H3,(H,10,11);3-6H,1-2H2/p-1 propane-1,2,3-triol 3-oxooctanoate 249.28 BXGC0010866 3-Oxodecanoic acid glycerides C13H25O6 CJVZCBQCJRTPTD-UHFFFAOYSA-M OCC(O)CO.CCCCCCCC(=O)CC([O-])=O InChI=1S/C10H18O3.C3H8O3/c1-2-3-4-5-6-7-9(11)8-10(12)13;4-1-3(6)2-5/h2-8H2,1H3,(H,12,13);3-6H,1-2H2/p-1 propane-1,2,3-triol 3-oxodecanoate 277.33 BXGC0010867 3-Oxododecanoic acid glycerides C15H29O6 CVKKYCUFKRXUJN-UHFFFAOYSA-M OCC(O)CO.CCCCCCCCCC(=O)CC([O-])=O InChI=1S/C12H22O3.C3H8O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;4-1-3(6)2-5/h2-10H2,1H3,(H,14,15);3-6H,1-2H2/p-1 propane-1,2,3-triol 3-oxododecanoate 305.39 25080123 BXGC0010868 3-Oxotetradecanoic acid glycerides C17H33O6 OBUIJXGSLHKGIH-UHFFFAOYSA-M OCC(O)CO.CCCCCCCCCCCC(=O)CC([O-])=O InChI=1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2/p-1 propane-1,2,3-triol 3-oxotetradecanoate 333.44 25080122 BXGC0010869 3-Oxohexadecanoic acid glycerides C19H37O6 HHAVRMJJTUPTJX-UHFFFAOYSA-M OCC(O)CO.CCCCCCCCCCCCCC(=O)CC([O-])=O InChI=1S/C16H30O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19;4-1-3(6)2-5/h2-14H2,1H3,(H,18,19);3-6H,1-2H2/p-1 propane-1,2,3-triol 3-oxohexadecanoate 361.49 BXGC0010870 Quinoside D C47H74O18 BAJBCZHVQXVBMJ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-32(54)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)35(33(55)36(64-40)37(57)58)63-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-2 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 927.08 14162553 BXGC0010871 Deoxynivalenol 3-glucoside C21H30O11 PUMXWMGECQIOGB-UHFFFAOYSA-N CC1=CC2OC3C(CC(C)(C33CO3)C2(CO)C(O)C1=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3 3'-hydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-10'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,?]dodecan]-5'-en-4'-one 458.46 14806531 BXGC0010872 Vitexin 4'-rhamnoside C27H30O14 ZIIBNXKQZAUBRD-UHFFFAOYSA-N CC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C(C2OC(CO)C(O)C(O)C2O)=C(O)C=C3O)C(O)C(O)C1O InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3 5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}-4H-chromen-4-one 578.52 13589027 BXGC0010873 Diosmetin 7-neohesperidoside C28H32O15 VCCNKWWXYVWTLT-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one 608.54 14310763 BXGC0010874 Cadabicine methyl ether C26H31N3O4 IXYCICGPUOJVOW-UQNWOCKMSA-N COC1=CC=C2C=C1OC1=CC=C(C=C1)\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\2 InChI=1S/C26H31N3O4/c1-32-23-12-7-21-9-14-26(31)28-17-3-2-15-27-16-4-18-29-25(30)13-8-20-5-10-22(11-6-20)33-24(23)19-21/h5-14,19,27H,2-4,15-18H2,1H3,(H,28,31)(H,29,30)/b13-8+,14-9+ (8E,22E)-4-methoxy-2-oxa-11,16,20-triazatricyclo[22.2.2.13,?]nonacosa-1(26),3,5,7(29),8,10,20,22,24,27-decaene-10,21-diol 449.54 BXGC0010875 Angeloylsenkyunolide F C17H20O4 JZZIVNUYKVAAGC-JZFHRPHZSA-N CCC(OC(=O)C(\C)=C\C)\C=C1\OC(=O)C2=C1CCC=C2 InChI=1S/C17H20O4/c1-4-11(3)16(18)20-12(5-2)10-15-13-8-6-7-9-14(13)17(19)21-15/h4,7,9-10,12H,5-6,8H2,1-3H3/b11-4+,15-10+ 1-[(1E)-3-oxo-1,3,6,7-tetrahydro-2-benzofuran-1-ylidene]butan-2-yl (2E)-2-methylbut-2-enoate 288.34 131752734 BXGC0010876 Glandulone C C15H20O3 UZLYFZDXWGWUGA-BJMVGYQFSA-N CC(CC\C=C(/C)C=O)C1=CC(=O)C(C)=CC1O InChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3/b10-5+ (2E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal 248.32 5317654 BXGC0010877 Proanthocyanidin A5' 3-arabinoside C35H32O16 SFVJFSIQKBXNPZ-UHFFFAOYSA-N OC1COC(OC2C3C4=C(O)C=C(O)C=C4OC2(OC2=CC(O)=C4CC(O)C(OC4=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C1O InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2 5,13-bis(3,4-dihydroxyphenyl)-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19-tetrol 708.62 14841174 BXGC0010878 Proanthocyanidin A5' 3-galactoside C36H34O17 JUIIUJBWZYKSEP-UHFFFAOYSA-N OCC1OC(OC2C3C4=C(O)C=C(O)C=C4OC2(OC2=CC(O)=C4CC(O)C(OC4=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C36H34O17/c37-11-25-29(46)30(47)31(48)35(49-25)51-34-28-26-21(44)7-14(38)8-23(26)52-36(34,13-2-4-17(40)20(43)6-13)53-24-10-18(41)15-9-22(45)32(50-33(15)27(24)28)12-1-3-16(39)19(42)5-12/h1-8,10,22,25,28-32,34-35,37-48H,9,11H2 5,13-bis(3,4-dihydroxyphenyl)-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19-tetrol 738.65 14841172 BXGC0010879 Cinnamtannin B1 3-arabinoside C50H44O22 QWIMQWJUSBZQGZ-UHFFFAOYSA-N OC1COC(OC2C3C4=C(OC2(OC2=C3C3=C(C(C(O)C(O3)C3=CC=C(O)C(O)=C3)C3=C(O)C=C(O)C5=C3OC(C(O)C5)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)C(O)C1O InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56) 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol 996.87 73157207 BXGC0010880 Cinnamtannin B1 3-galactoside C51H46O23 XIFRPUIQXADIQI-UHFFFAOYSA-N OCC1OC(OC2C3C4=C(OC2(OC2=C3C3=C(C(C(O)C(O3)C3=CC=C(O)C(O)=C3)C3=C(O)C=C(O)C5=C3OC(C(O)C5)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)C(O)C(O)C1O InChI=1S/C51H46O23/c52-15-34-41(65)43(67)44(68)50(69-34)72-49-40-35-28(61)10-19(53)11-32(35)73-51(49,18-3-6-23(56)27(60)9-18)74-33-14-30(63)37-39(42(66)46(71-48(37)38(33)40)17-2-5-22(55)26(59)8-17)36-29(62)13-24(57)20-12-31(64)45(70-47(20)36)16-1-4-21(54) 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene- 1026.9 74029703 BXGC0010881 5-(10-Nonadecenyl)-1,3-benzenediol C25H42O2 KQGVEZGOGSMUMX-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h9-10,20-22,26-27H,2-8,11-19H2,1H3/b10-9+ 5-[(10E)-nonadec-10-en-1-yl]benzene-1,3-diol 374.6 131752736 BXGC0010882 5-(12-Nonadecenyl)-1,3-benzenediol C25H42O2 IFIOXWORGZJDKV-BQYQJAHWSA-N CCCCCC\C=C\CCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h7-8,20-22,26-27H,2-6,9-19H2,1H3/b8-7+ 5-[(12E)-nonadec-12-en-1-yl]benzene-1,3-diol 374.6 102403771 BXGC0010883 5-(10,13-Nonadecadienyl)-1,3-benzenediol C25H40O2 QEMSHYYBCNAAQA-AVQMFFATSA-N CCCCC\C=C\C\C=C\CCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h6-7,9-10,20-22,26-27H,2-5,8,11-19H2,1H3/b7-6+,10-9+ 5-[(10E,13E)-nonadeca-10,13-dien-1-yl]benzene-1,3-diol 372.58 131752737 BXGC0010884 5-(12-Heneicosenyl)-1,3-benzenediol C27H46O2 IUDPZEISCKIKPI-KTKRTIGZSA-N CCCCCCCC\C=C/CCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h9-10,22-24,28-29H,2-8,11-21H2,1H3/b10-9- 5-[(12Z)-henicos-12-en-1-yl]benzene-1,3-diol 402.65 131752738 BXGC0010885 5-(14-Heneicosenyl)-1,3-benzenediol C27H46O2 XCCWOQKGKACPQL-BQYQJAHWSA-N CCCCCC\C=C\CCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h7-8,22-24,28-29H,2-6,9-21H2,1H3/b8-7+ 5-[(14E)-henicos-14-en-1-yl]benzene-1,3-diol 402.65 131752739 BXGC0010886 5-(16-Heneicosenyl)-1,3-benzenediol C27H46O2 CJTCBXDFRDMBJW-AATRIKPKSA-N CCCC\C=C\CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h5-6,22-24,28-29H,2-4,7-21H2,1H3/b6-5+ 5-[(16E)-henicos-16-en-1-yl]benzene-1,3-diol 402.65 101540824 BXGC0010887 5-(12,15-Heneicosadienyl)-1,3-benzenediol C27H44O2 CFGQZPIKGWYREM-HZJYTTRNSA-N CCCCC\C=C/C\C=C/CCCCCCCCCCCC1=CC(O)=CC(O)=C1 InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h6-7,9-10,22-24,28-29H,2-5,8,11-21H2,1H3/b7-6-,10-9- 5-[(12Z,15Z)-henicosa-12,15-dien-1-yl]benzene-1,3-diol 400.64 131752740 BXGC0010888 Methyl 2-heptenoate C8H14O2 IQQDLHGWGKEQDS-VOTSOKGWSA-N CCCC\C=C\C(=O)OC InChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3/b7-6+ methyl (2E)-hept-2-enoate 142.2 5368087 BXGC0010889 Furfuryl isovalerate C10H14O3 FKGUIBCHHSHJNQ-UHFFFAOYSA-N CC(C)CC(=O)OCC1=CC=CO1 InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3 furan-2-ylmethyl 3-methylbutanoate 182.22 61658 BXGC0010890 2-[(Ethylthio)methyl]furan C7H10OS WGQJSONNMGREEA-UHFFFAOYSA-N CCSCC1=CC=CO1 InChI=1S/C7H10OS/c1-2-9-6-7-4-3-5-8-7/h3-5H,2,6H2,1H3 2-[(ethylsulfanyl)methyl]furan 142.22 519751 BXGC0010891 Fagopyritol A1 C12H22O11 VCWMRQDBPZKXKG-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2 6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol 342.3 107148 BXGC0010892 Charine C9H14N4O6 VSPBJCAGAJBGKS-UHFFFAOYSA-N NC1=NC(O)=C(OC2OCC(O)C(O)C2O)C(N)=N1 InChI=1S/C9H14N4O6/c10-6-5(7(17)13-9(11)12-6)19-8-4(16)3(15)2(14)1-18-8/h2-4,8,14-16H,1H2,(H5,10,11,12,13,17) 2-[(2,4-diamino-6-hydroxypyrimidin-5-yl)oxy]oxane-3,4,5-triol 274.23 137199997 BXGC0010893 Vicinin 2 C27H30O17 CSNXTSWTBUEIJB-UHFFFAOYSA-N OCC1OC(OC2=C(O)C(OC3OC(CO)C(O)C(O)C3O)=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-12-15(32)18(35)20(37)26(41-12)43-24-17(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-23(14)25(22(24)39)44-27-21(38)19(36)16(33)13(7-29)42-27/h1-5,12-13,15-16,18-21,26-30,32-39H,6-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 626.52 14162691 BXGC0010894 N-Acetoxymethylflindersine C17H17NO4 JXPDGNCKRXEJET-UHFFFAOYSA-N CC(=O)OCN1C(=O)C2=C(OC(C)(C)C=C2)C2=CC=CC=C12 InChI=1S/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3 {2,2-dimethyl-5-oxo-2H,5H,6H-pyrano[3,2-c]quinolin-6-yl}methyl acetate 299.32 11289552 BXGC0010895 1-Formylneogrifolin C23H32O3 ZLQKZPMAXCSTJG-VZRGJMDUSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(C=O)=CC(O)=C1O InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)20(15-24)14-22(25)23(21)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ 4,5-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzaldehyde 356.5 131752742 BXGC0010896 Congmunoside XV C54H88O24 OTHFLJIHGAFUCO-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C54H88O24/c1-49(2)14-15-54(48(69)70)23(16-49)22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)17-30(54)59)75-47-43(78-45-39(67)37(65)33(61)25(19-56)72-45)42(35(63)27(21-58)74-47)77-46-40(68)41(34(62)26(20-57)73-46)76-44-38(66)36(64)32(6 10-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5 1121.26 131752743 BXGC0010897 3-Hydroxyneogrifolin C22H32O3 BACDZNLMIXNCOG-JTCWOHKRSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C(O)=C(O)C=C1C InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(23)22(25)21(19)24/h8,10,12,14,23-25H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+ 5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,2,3-triol 344.49 5318298 BXGC0010898 Methyl nomilinate 17-glucoside C35H50O16 UWQVYSUHQUNHFN-UHFFFAOYSA-N COC(=O)CC(OC(C)=O)C1(C)C(CC(=O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1)C21OC1C(O)=O)C(C)(C)O InChI=1S/C35H50O16/c1-16(37)48-22(13-23(39)46-7)33(5)19-8-10-32(4,35(28(51-35)29(43)44)34(19,6)21(38)12-20(33)31(2,3)45)27(17-9-11-47-15-17)50-30-26(42)25(41)24(40)18(14-36)49-30/h9,11,15,18-20,22,24-28,30,36,40-42,45H,8,10,12-14H2,1-7H3,(H,43,44) 5-[1-(acetyloxy)-3-methoxy-3-oxopropyl]-2-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid 726.76 85262693 BXGC0010899 3-O-(4-O-Methyl-a-D-glucopyranuronosyl)-L-arabinose C12H20O11 OEOHLRSMFNNTBF-UHFFFAOYSA-N COC1C(O)C(O)C(OC2C(CO)OC(O)C2O)OC1C(O)=O InChI=1S/C12H20O11/c1-20-8-4(14)5(15)12(23-9(8)10(17)18)22-7-3(2-13)21-11(19)6(7)16/h3-9,11-16,19H,2H2,1H3,(H,17,18) 6-{[4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid 340.28 131752744 BXGC0010900 Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate C44H34O19 OLRSODFNPBNPAH-UHFFFAOYSA-N OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C44H34O19/c45-20-4-1-16(2-5-20)40-42(63-44(59)19-10-30(54)38(57)31(55)11-19)36(34-26(50)12-21(46)13-32(34)60-40)35-27(51)15-24(48)22-14-33(61-43(58)18-8-28(52)37(56)29(53)9-18)39(62-41(22)35)17-3-6-23(47)25(49)7-17/h1-13,15,33,36,39-40,42,45-57H, 4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 866.73 131752746 BXGC0010901 4-Hydroxy-3-prenylbenzoic acid glucoside C18H24O8 ZTHSABILDCCHJR-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O InChI=1S/C18H24O8/c1-9(2)3-4-10-7-11(17(23)24)5-6-12(10)25-18-16(22)15(21)14(20)13(8-19)26-18/h3,5-7,13-16,18-22H,4,8H2,1-2H3,(H,23,24) 3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid 368.38 12312707 BXGC0010902 Cloversaponin I C36H56O9 CBJRVPYJFXDQDY-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1 InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43) 3,4,5-trihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid 632.82 75986668 BXGC0010903 (1R,2R,4S)-p-Menthane-1,2,8-triol C10H20O3 KANCZQSRUGHECB-UHFFFAOYSA-N CC(C)(O)C1CCC(C)(O)C(O)C1 InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h7-8,11-13H,4-6H2,1-3H3 4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol 188.26 186702 BXGC0010904 (1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside C16H30O8 RPCUMNYZTIHHPA-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O)C(O)C1 InChI=1S/C16H30O8/c1-15(2,8-4-5-16(3,22)10(18)6-8)24-14-13(21)12(20)11(19)9(7-17)23-14/h8-14,17-22H,4-7H2,1-3H3 2-{[2-(3,4-dihydroxy-4-methylcyclohexyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 350.4 73809750 BXGC0010905 4-Mercaptobutyl glucosinolate C11H21NO9S3 KQCBSBJKABPMAT-KPKJPENVSA-N OCC1OC(S\C(CCCCS)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C11H21NO9S3/c13-5-6-8(14)9(15)10(16)11(20-6)23-7(3-1-2-4-22)12-21-24(17,18)19/h6,8-11,13-16,22H,1-5H2,(H,17,18,19)/b12-7+ {[(E)-(5-sulfanyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid 407.48 131752747 BXGC0010906 Hydroxyhomodestruxin B C31H53N5O8 XRVWELKGJFSFHT-IXGPGSPDSA-N [H][C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)(C)O)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)CC)N(C)C1=O)[C@@H](C)CC InChI=1S/C31H53N5O8/c1-10-18(3)24-29(41)35(9)25(19(4)11-2)30(42)34(8)20(5)26(38)32-15-14-23(37)44-22(17-31(6,7)43)28(40)36-16-12-13-21(36)27(39)33-24/h18-22,24-25,43H,10-17H2,1-9H3,(H,32,38)(H,33,39)/t18-,19?,20-,21-,22+,24-,25-/m0/s1 3,6-bis(butan-2-yl)-16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone 623.78 BXGC0010907 Gomphrenin II C33H32N2O15 DZZRFXSVXQHJLV-UHFFFAOYSA-N OC1C(O)C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C(O)C=C3CC(C([O-])=O)\[N+](=C/C=C4\CC(NC(=C4)C(O)=O)C(O)=O)C3=C2)C1O InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47 (1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1?f?-indol-1-ylium-2-carboxylate 696.61 131752748 BXGC0010908 15-Epibetanidin 5-[E-feruloyl-(->3)-apiosyl-(1->2)-glucoside] C39H42N2O20 TWFHWAJPRJAJTL-UHFFFAOYSA-N COC1=C([O-])C=CC(\C=C\C(=O)OC2(CO)COC(OC3C(O)C(O)C(CO)OC3OC3=C(O)C=C4C(CC(C(O)=O)\[N+]4=C\C=C4/CC(NC(=C4)C(O)=O)C(O)=O)=C3)C2O)=C1 InChI=1S/C39H42N2O20/c1-56-26-10-17(2-4-24(26)44)3-5-29(46)61-39(15-43)16-57-38(33(39)49)60-32-31(48)30(47)28(14-42)59-37(32)58-27-12-19-11-23(36(54)55)41(22(19)13-25(27)45)7-6-18-8-20(34(50)51)40-21(9-18)35(52)53/h2-8,10,12-13,21,23,28,30-33,37-38,42-43, (1Z)-2-carboxy-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-[(4,5-dihydroxy-3-{[3-hydroxy-4-(hydroxymethyl)-4-{[(2E)-3-(3-methoxy-4-oxidophenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-6-hydroxy-2,3-d 858.75 131752750 BXGC0010909 Thesinine 4'-O-glucoside C23H31NO8 VRWXOVDCMDXQDO-VMPITWQZSA-N OCC1OC(OC2=CC=C(\C=C\C(=O)OCC3CCN4CCCC34)C=C2)C(O)C(O)C1O InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+ hexahydro-1H-pyrrolizin-1-ylmethyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate 449.49 131752752 BXGC0010910 Dihydrodaidzin C21H22O9 KKJXSJGKUZBVIH-RGHIGTIISA-N OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H22O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,14,16,18-23,25-27H,8-9H2/t14?,16-,18-,19+,20-,21-/m1/s1 3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 418.39 10341941 CHEMBL464455 BXGC0010911 Mangostenone B C28H30O6 CTTYZRNOKDZJRY-UHFFFAOYSA-N CC(C)=CCC1=C2OC3=C(C(O)=C4C=CC(C)(C)OC4=C3)C(=O)C2=C2CCC(C)(C)OC2=C1O InChI=1S/C28H30O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9,11,13,29-30H,8,10,12H2,1-6H3 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-8,13,17-trioxapentacyclo[12.8.0.03,12.0?,?.01?,21]docosa-1(14),3,9,11,15,19,21-heptaen-2-one 462.53 21672078 BXGC0010912 3'-Methoxytricetin 7-glucuronide C22H20O13 VIYRBNJECSXYSN-UHFFFAOYSA-N COC1=CC(=CC(O)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1 InChI=1S/C22H20O13/c1-32-14-3-7(2-11(25)16(14)26)12-6-10(24)15-9(23)4-8(5-13(15)34-12)33-22-19(29)17(27)18(28)20(35-22)21(30)31/h2-6,17-20,22-23,25-29H,1H3,(H,30,31) 6-{[2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 492.39 74977744 BXGC0010913 Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] C38H36O21 NBUOZEVVFWDVHF-VMPITWQZSA-N COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1 InChI=1S/C38H36O21/c1-52-22-9-15(10-23(53-2)26(22)43)20-13-19(41)25-18(40)11-17(12-21(25)55-20)54-37-34(30(47)28(45)31(57-37)35(48)49)59-38-33(29(46)27(44)32(58-38)36(50)51)56-24(42)8-5-14-3-6-16(39)7-4-14/h3-13,27-34,37-40,43-47H,1-2H3,(H,48,49)(H,50,51) 5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 828.68 131752753 BXGC0010914 Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] C39H38O22 JYRTYJUTHIUANS-FNORWQNLSA-N COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1 InChI=1S/C39H38O22/c1-53-21-8-14(4-6-17(21)40)5-7-25(43)58-34-30(47)28(45)33(37(51)52)60-39(34)61-35-31(48)29(46)32(36(49)50)59-38(35)56-16-11-18(41)26-19(42)13-20(57-22(26)12-16)15-9-23(54-2)27(44)24(10-15)55-3/h4-13,28-35,38-41,44-48H,1-3H3,(H,49,50)(H, 5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 858.71 131752754 BXGC0010915 Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] C40H40O23 TUGAMOQNDVOVML-AATRIKPKSA-N COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C(OC)=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=CC(OC)=C1O InChI=1S/C40H40O23/c1-54-21-7-14(8-22(55-2)27(21)44)5-6-25(43)60-35-31(48)29(46)34(38(52)53)62-40(35)63-36-32(49)30(47)33(37(50)51)61-39(36)58-16-11-17(41)26-18(42)13-19(59-20(26)12-16)15-9-23(56-3)28(45)24(10-15)57-4/h5-13,29-36,39-41,44-49H,1-4H3,(H,50, 6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid 888.73 131752755 BXGC0010916 Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] C45H46O28 WGCKHCXOSWSOKS-FNORWQNLSA-N COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1 InChI=1S/C45H46O28/c1-63-21-8-14(4-6-17(21)46)5-7-25(49)68-38-31(54)30(53)36(41(59)60)71-44(38)73-39-34(69-43-32(55)28(51)29(52)35(70-43)40(57)58)33(56)37(42(61)62)72-45(39)66-16-11-18(47)26-19(48)13-20(67-22(26)12-16)15-9-23(64-2)27(50)24(10-15)65-3/h4-1 4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 1034.83 131752756 BXGC0010917 Isotectorigenin 4'-glucoside 7-rhamnoside C28H32O15 SVRABECZTWRKCD-UHFFFAOYSA-N COC1=C(OC2OC(C)C(O)C(O)C2O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)42-15-7-14(30)17-19(32)13(9-39-26(17)25(15)38-2)11-3-5-12(6-4-11)41-28-24(37)22(35)20(33)16(8-29)43-28/h3-7,9-10,16,18,20-24,27-31,33-37H,8H2,1-2H3 5-hydroxy-8-methoxy-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 608.54 131752757 BXGC0010918 (Z)-Resveratrol 3,4'-diglucoside C26H32O13 YGQPMDDXSJHKJT-UPHRSURJSA-N OCC1OC(OC2=CC=C(\C=C/C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O InChI=1S/C26H32O13/c27-10-17-19(30)21(32)23(34)25(38-17)36-15-5-3-12(4-6-15)1-2-13-7-14(29)9-16(8-13)37-26-24(35)22(33)20(31)18(11-28)39-26/h1-9,17-35H,10-11H2/b2-1- 2-{4-[(Z)-2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 552.52 22298557 BXGC0010919 Hyperin 2''-[glucosyl-(1->3)-rhamnoside] 6''-rhamnoside C39H50O25 CBSLALAKOKYDBZ-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C39H50O25/c1-10-21(45)26(50)29(53)36(57-10)56-9-19-24(48)28(52)35(64-38-31(55)33(22(46)11(2)58-38)62-37-30(54)27(51)23(47)18(8-40)60-37)39(61-19)63-34-25(49)20-16(44)6-13(41)7-17(20)59-32(34)12-3-4-14(42)15(43)5-12/h3-7,10-11,18-19,21-24,26-31,33 3-({3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 918.8 85279218 BXGC0010920 Mangostenol C24H26O7 ATOPEAUOJODWMN-UHFFFAOYSA-N COC1=C(O)C=C2OC3=C(C(O)=C(CC(O)C(C)=C)C(O)=C3)C(=O)C2=C1CC=C(C)C InChI=1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3 1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 426.46 5495927 BXGC0010921 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-oxo-3-methyl-3-butenyl)-xanthone C25H26O7 CTHBSTBJHULKMD-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(CC(=O)C(C)=C)C(OC)=C(O)C=C1O2 InChI=1S/C25H26O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,27-28H,3,8-9H2,1-2,4-6H3 1,6-dihydroxy-3,7-dimethoxy-8-(3-methyl-2-oxobut-3-en-1-yl)-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 438.47 129847853 BXGC0010922 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone C25H28O7 QXRLQTRFEMAPRP-MDZDMXLPSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(\C=C\C(C)(C)O)C(OC)=C(O)C=C1O2 InChI=1S/C25H28O7/c1-13(2)7-8-14-17(30-5)12-19-21(22(14)27)23(28)20-15(9-10-25(3,4)29)24(31-6)16(26)11-18(20)32-19/h7,9-12,26-27,29H,8H2,1-6H3/b10-9+ 1,6-dihydroxy-8-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-3,7-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 440.49 5319262 BXGC0010923 1,6-Dihydroxy-3,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone C25H28O7 IJQRCAZPGFDXPF-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC(O)C(C)=C)C(=O)C1=C(CC=C(C)C)C(OC)=C(O)C=C1O2 InChI=1S/C25H28O7/c1-12(2)7-8-14-21-19(10-17(27)25(14)31-6)32-20-11-18(30-5)15(9-16(26)13(3)4)23(28)22(20)24(21)29/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3 1,6-dihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-3,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 440.49 101193827 BXGC0010924 1,6-Dihydroxy-3,7-dimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone C25H28O7 OHGAQNFIUCKPAY-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(CC(O)C(C)=C)C(OC)=C(O)C=C1O2 InChI=1S/C25H28O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3 1,6-dihydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-3,7-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 440.49 101193826 BXGC0010925 1,3-Dihydroxy-6,7-dimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone C25H28O7 WLIFKNBFUXEMLY-UHFFFAOYSA-N COC1=C(OC)C(CC=C(C)C)=C2C(=O)C3=C(OC2=C1)C=C(O)C(CC(O)C(C)=C)=C3O InChI=1S/C25H28O7/c1-12(2)7-8-14-21-19(11-20(30-5)25(14)31-6)32-18-10-17(27)15(9-16(26)13(3)4)23(28)22(18)24(21)29/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3 1,3-dihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-6,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 440.49 101193829 BXGC0010926 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methyl-1E-butenyl)-xanthone C26H30O7 SPRXFHBMQQEVDG-ZHACJKMWSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(\C=C\C(C)(C)O)C(OC)=C(OC)C=C1O2 InChI=1S/C26H30O7/c1-14(2)8-9-15-17(30-5)12-19-22(23(15)27)24(28)21-16(10-11-26(3,4)29)25(32-7)20(31-6)13-18(21)33-19/h8,10-13,27,29H,9H2,1-7H3/b11-10+ 1-hydroxy-8-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-3,6,7-trimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 454.51 5319715 BXGC0010927 1-Hydroxy-3,6,7-trimethoxy-2-(2-hydroxy-3-methyl-3-butenyl)-8-(3-methyl-2-butenyl)-xanthone C26H30O7 ZIXGZQVFRYTLJJ-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC(O)C(C)=C)C(=O)C1=C(CC=C(C)C)C(OC)=C(OC)C=C1O2 InChI=1S/C26H30O7/c1-13(2)8-9-15-22-19(12-21(31-6)26(15)32-7)33-20-11-18(30-5)16(10-17(27)14(3)4)24(28)23(20)25(22)29/h8,11-12,17,27-28H,3,9-10H2,1-2,4-7H3 1-hydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-3,6,7-trimethoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 454.51 101193828 BXGC0010928 1-Hydroxy-3,6,7-trimethoxy-2-(3-methyl-2-butenyl)-8-(2-hydroxy-3-methyl-3-butenyl)-xanthone C26H30O7 IUZNOAOULJFDJI-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(CC(O)C(C)=C)C(OC)=C(OC)C=C1O2 InChI=1S/C26H30O7/c1-13(2)8-9-15-18(30-5)11-20-23(24(15)28)25(29)22-16(10-17(27)14(3)4)26(32-7)21(31-6)12-19(22)33-20/h8,11-12,17,27-28H,3,9-10H2,1-2,4-7H3 1-hydroxy-8-(2-hydroxy-3-methylbut-3-en-1-yl)-3,6,7-trimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 454.51 20978310 BXGC0010929 Eriodictyol 7-(6-galloylglucoside) C28H26O15 SHPCBRSOJXQRDY-UHFFFAOYSA-N OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C1O InChI=1S/C28H26O15/c29-13-2-1-10(3-14(13)30)19-8-16(32)22-15(31)6-12(7-20(22)42-19)41-28-26(38)25(37)24(36)21(43-28)9-40-27(39)11-4-17(33)23(35)18(34)5-11/h1-7,19,21,24-26,28-31,33-38H,8-9H2 (6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate 602.5 74819398 BXGC0010930 Eriodictyol 7-(6-coumaroylglucoside) C30H28O13 OGVBUVNWHBXNFL-FPYGCLRLSA-N OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C30H28O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)41-17-10-20(34)26-21(35)12-22(42-23(26)11-17)15-4-7-18(32)19(33)9-15/h1-11,22,24,27-34,37-39H,12-13H2/b8-3+ (6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 596.54 131752758 BXGC0010931 Myricetin 3-(4''-acetylrhamnoside) C23H22O13 SYFGHPIRFKVZAG-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1OC(C)=O InChI=1S/C23H22O13/c1-7-20(34-8(2)24)18(31)19(32)23(33-7)36-22-17(30)15-11(26)5-10(25)6-14(15)35-21(22)9-3-12(27)16(29)13(28)4-9/h3-7,18-20,23,25-29,31-32H,1-2H3 6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl acetate 506.41 74978302 BXGC0010932 6-Hydroxykaempferol 6,7-diglucoside C27H30O17 GPJHFDIXJWVQRA-UHFFFAOYSA-N OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-12-15(31)19(35)22(38)26(42-12)41-11-5-10-14(17(33)21(37)24(40-10)8-1-3-9(30)4-2-8)18(34)25(11)44-27-23(39)20(36)16(32)13(7-29)43-27/h1-5,12-13,15-16,19-20,22-23,26-32,34-39H,6-7H2 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 626.52 131752759 BXGC0010933 Formononetin 7-(2'',6''-diacetylglucoside) C26H26O11 WAYQNCRYBDCMOP-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)=C2)C1=O InChI=1S/C26H26O11/c1-13(27)33-12-21-23(30)24(31)25(35-14(2)28)26(37-21)36-17-8-9-18-20(10-17)34-11-19(22(18)29)15-4-6-16(32-3)7-5-15/h4-11,21,23-26,30-31H,12H2,1-3H3 [5-(acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate 514.48 21057652 BXGC0010934 (-)-Lyoniresinol 9'-sulfate C22H28O11S RRBNWWDPKOJFOA-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1C(COS(O)(=O)=O)C(CO)CC2=CC(OC)=C(O)C(OC)=C12 InChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28) {[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}sulfonic acid 500.52 74083657 BXGC0010935 4'-Methylliquiritigenin 7-glucoside C22H24O9 SBKZROAYFHGDCO-UHFFFAOYSA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2 InChI=1S/C22H24O9/c1-28-12-4-2-11(3-5-12)16-9-15(24)14-7-6-13(8-17(14)30-16)29-22-21(27)20(26)19(25)18(10-23)31-22/h2-8,16,18-23,25-27H,9-10H2,1H3 2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 432.42 75614571 BXGC0010936 2'',3''-Di-O-p-coumaroylafzelin C39H32O14 HKZIBACORRUGAC-KGMKFKQSSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7+ 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-hydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 724.66 5320628 241950 BXGC0010937 Quercetin 3-(2''-acetylrutinoside) C29H32O17 OTLZRRUHHNDQIU-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC(C)=O)C(O)C2O)C(O)C(O)C1O InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl acetate 652.55 21159150 BXGC0010938 (S)-Multifidol 2-[apiosyl-(1->6)-glucoside] C22H32O13 MXXCYHQPSVRPOP-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C22H32O13/c1-3-9(2)15(26)14-11(25)4-10(24)5-12(14)34-20-18(29)17(28)16(27)13(35-20)6-32-21-19(30)22(31,7-23)8-33-21/h4-5,9,13,16-21,23-25,27-31H,3,6-8H2,1-2H3 1-(2-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,6-dihydroxyphenyl)-2-methylbutan-1-one 504.48 73077146 BXGC0010939 Chrysoeriol 4',7-diglucuronide C28H28O18 XGVYZZQNJZYTNO-UHFFFAOYSA-N COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1 InChI=1S/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40) 6-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}-2-methoxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 652.51 74977716 BXGC0010940 Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] C38H36O21 CQSOKHCNRZFEOH-XBXARRHUSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1 InChI=1S/C38H36O21/c1-52-22-9-14(3-6-17(22)39)4-8-25(43)56-33-29(46)27(44)32(36(50)51)58-38(33)59-34-30(47)28(45)31(35(48)49)57-37(34)54-16-11-19(41)26-20(42)13-21(55-24(26)12-16)15-5-7-18(40)23(10-15)53-2/h3-13,27-34,37-41,44-47H,1-2H3,(H,48,49)(H,50,51) 6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid 828.68 131752760 BXGC0010941 Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] C44H44O27 LTLVGBOSZMAIHB-XBXARRHUSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4C(O)C(OC5=CC(O)=C6C(=O)C=C(OC6=C5)C5=CC(OC)=C(O)C=C5)OC(C4O)C(O)=O)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1 InChI=1S/C44H44O27/c1-62-22-9-14(3-6-17(22)45)4-8-25(49)66-37-29(52)27(50)34(39(56)57)69-43(37)71-38-30(53)28(51)35(40(58)59)70-44(38)67-33-31(54)36(41(60)61)68-42(32(33)55)64-16-11-19(47)26-20(48)13-21(65-24(26)12-16)15-5-7-18(46)23(10-15)63-2/h3-13,27-3 6-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid 1004.8 131752761 BXGC0010942 Chrysin 7-[rhamnosyl-(1->4)-glucoside] C27H30O13 LFECMQHDADBFMC-UHFFFAOYSA-N CC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=CC=C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O13/c1-11-20(31)21(32)23(34)26(36-11)40-25-18(10-28)39-27(24(35)22(25)33)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-29,31-35H,10H2,1H3 7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-phenyl-4H-chromen-4-one 562.52 78161769 BXGC0010943 Dihydrogenistin C21H22O10 HZFUHKPAKUYSOB-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H22O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,12,15,18-24,26-28H,7-8H2 5-hydroxy-3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 434.39 21941294 BXGC0010944 Cyanidin 3-(6''-dioxalylglucoside) C25H21O17 NVVPFBWPZCYUJK-UHFFFAOYSA-O OC1C(COC(=O)C(=O)OC(=O)C(O)=O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6,16-19,25,30-32H,7H2,(H4-,26,27,28,29,33,34,36,37)/p+1 {2-[(carboxycarbonyl)oxy]-1-hydroxy-2-oxoethylidene}[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl]oxidanium 593.42 BXGC0010945 Pipercitine C23H43NO PPSREOHNKFETQU-LVZFUZTISA-N CCCCCCCCCCCCCCC\C=C\C(=O)N1CCCCC1 InChI=1S/C23H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(25)24-21-18-16-19-22-24/h17,20H,2-16,18-19,21-22H2,1H3/b20-17+ (2E)-1-(piperidin-1-yl)octadec-2-en-1-one 349.59 12575258 CHEMBL4216659 BXGC0010946 Delphinidin 3-(6''-malonylglucoside) 5-glucoside C30H33O20 KKMPMQKPBOCHRG-YEQKKNNOSA-O OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C(=[O+]3)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-4-10(32)3-14-11(15)5-16(28(46-14)9-1-12(33)21(38)13(34)2-9)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23- 3-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 713.57 11972332 BXGC0010947 Synephrine acetonide C12H17NO2 JJIWDWMLQCSXFB-UHFFFAOYSA-N CN1CC(OC1(C)C)C1=CC=C(O)C=C1 InChI=1S/C12H17NO2/c1-12(2)13(3)8-11(15-12)9-4-6-10(14)7-5-9/h4-7,11,14H,8H2,1-3H3 4-(2,2,3-trimethyl-1,3-oxazolidin-5-yl)phenol 207.27 204759 BXGC0010948 S-2-Propenyl 2-propene-1-sulfonothioate C6H10O2S2 FKSYNVLOSJKCKH-UHFFFAOYSA-N C=CCSS(=O)(=O)CC=C InChI=1S/C6H10O2S2/c1-3-5-9-10(7,8)6-4-2/h3-4H,1-2,5-6H2 3-[(prop-2-ene-1-sulfonyl)sulfanyl]prop-1-ene 178.27 85776791 BXGC0010949 Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside C42H46O22 GFXMZXPRAAYHIX-NYYWCZLTSA-N CC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)42(58-16)63-38-31(51)27-22(46)12-21(59-40-35(55)32(52)29(49)24(14-43)61-40)13-23(27)60-37(38)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-30,32-36,39-4 {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 902.8 131752764 BXGC0010950 Notoginsenoside L C53H90O22 MGEVFIHLEFXNMC-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-42(66)38(62)35(59)27(19-54)70-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-41(65)34(58)26(57)21-6 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}m 1079.27 85352630 BXGC0010951 Ginsenoside Rh8 C36H60O9 VGJOYFZLAIERID-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(=O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C InChI=1S/C36H60O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20,22-31,37,39-43H,9,11-18H2,1-8H3 5,8-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-16-one 636.86 85245726 BXGC0010952 Notoginsenoside M C48H82O19 SXNNDEIXKBANEP-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)35(57)32(54)26(19-50)65-43)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)36(58)33(55)27(66-42)20-62-41-37(59)34(56)31(53)25(18-49)64-41/h10,22-43,49-61H,9,11- 2-{[2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 963.15 85316219 BXGC0010953 Notoginsenoside N C48H82O19 XYDGLABNHGXTRN-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-37(60)34(57)32(55)26(19-50)64-43)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-41-38(61)35(58)39(27(20-51)65-41)66-42-36(59)33(56)31(54)25(18-49)63-42/h10,22-43,49-61H,9,11- 2-{[2-(8-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-tri 963.15 85238297 BXGC0010954 Centellasaponin C C48H78O19 SOOVZDUBVGGAAJ-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O19/c1-19-11-12-48(14-13-46(7)22(28(48)20(19)2)9-10-27-45(6)15-24(51)39(60)44(4,5)38(45)23(50)16-47(27,46)8)43(61)67-42-35(58)32(55)30(53)26(65-42)18-62-40-36(59)33(56)37(25(17-49)64-40)66-41-34(57)31(54)29(52)21(3)63-41/h9,19-21,23-42,49-6 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carb 959.12 85348461 BXGC0010955 Pisumionoside C19H32O9 PASRVRCWYGWSDQ-AATRIKPKSA-N CC(=O)\C=C\C1(O)C(C)(C)CC(CC1(C)O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H32O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,11-16,20,22-26H,7-9H2,1-4H3/b6-5+ (3E)-4-(1,2-dihydroxy-2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)but-3-en-2-one 404.45 131752765 BXGC0010956 3,4-Dihydroxy-2-hydroxymethyl-1-pyrrolidinepropanamide C8H16N2O4 ARJIGPTXXUGWDZ-UHFFFAOYSA-N NC(=O)CCN1CC(O)C(O)C1CO InChI=1S/C8H16N2O4/c9-7(13)1-2-10-3-6(12)8(14)5(10)4-11/h5-6,8,11-12,14H,1-4H2,(H2,9,13) 3-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide 204.22 85303757 BXGC0010957 Oudemansin A C17H22O4 COBDENJOXQSLKO-MRZBGHJPSA-N CO\C=C(\C(C)C(OC)\C=C/C1=CC=CC=C1)C(=O)OC InChI=1S/C17H22O4/c1-13(15(12-19-2)17(18)21-4)16(20-3)11-10-14-8-6-5-7-9-14/h5-13,16H,1-4H3/b11-10-,15-12- methyl (2Z,5Z)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate 290.35 131752766 BXGC0010958 Trigoneoside VIII C44H72O18 AALVUUMVCUHIRJ-UHFFFAOYSA-N CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O InChI=1S/C44H72O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-8-26-19(2)31-28(59-26)12-23-21-7-6-20-11-27(24(46)13-44(20,4)22(21)9-10-43(23,31)3)60-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)25(47)16-57-40/h18,20-25,27-42,45-55H,5-17H2,1-4H 2-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-6-en-16-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 889.03 74029860 BXGC0010959 Astragalin 2''-glucoside 6''-rhamnoside C33H40O20 VNLOLXSJMINBIS-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 756.66 14890565 BXGC0010960 1-(3-Methyl-2-butenoyl)-6-apiosylglucose C16H26O11 MVLVZZLLWUAMRM-UHFFFAOYSA-N CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C16H26O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h3,8,10-15,17,19-23H,4-6H2,1-2H3 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbut-2-enoate 394.37 74029762 BXGC0010961 1-(3-Methylbutanoyl)-6-apiosylglucose C16H28O11 ZIEQNJFDWXPCBV-UHFFFAOYSA-N CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbutanoate 396.39 74029760 BXGC0010962 Macamide B C23H39NO MLGPKWUKOQAAGI-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1 InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)24-21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3,(H,24,25) N-benzylhexadecanamide 345.56 11198769 50438776 CHEMBL2415102 BXGC0010963 Carotamine C14H13N3O3 GGUOSFAJMKBDFW-UHFFFAOYSA-N NC1=CC=C(C=C1)C(=O)NC1=CC=C(C(O)=O)C(N)=C1 InChI=1S/C14H13N3O3/c15-9-3-1-8(2-4-9)13(18)17-10-5-6-11(14(19)20)12(16)7-10/h1-7H,15-16H2,(H,17,18)(H,19,20) 2-amino-4-(4-aminobenzamido)benzoic acid 271.27 131752767 BXGC0010964 1-Pentadecanecarboxylic acid C15H18O7 YHVJUTOZYWQYSQ-UHFFFAOYSA-N CC1OC(OC2=CC=C(C=O)C=C2)C(O)C(O)C1OC(C)=O InChI=1S/C15H18O7/c1-8-14(21-9(2)17)12(18)13(19)15(20-8)22-11-5-3-10(7-16)4-6-11/h3-8,12-15,18-19H,1-2H3 6-(4-formylphenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate 310.3 85094072 BXGC0010965 3-O-Caffeoyl-1-O-methylquinic acid C17H20O9 NRRBIAVXVIGMKC-HYXAFXHYSA-N COC1(CC(O)C(O)C(C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C17H20O9/c1-25-17(16(23)24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22H,7-8H2,1H3,(H,23,24)/b5-3- 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxy-1-methoxycyclohexane-1-carboxylic acid 368.34 131752768 BXGC0010966 3-O-Caffeoyl-4-O-methylquinic acid C17H20O9 RAGZUCNPTLULOL-HYXAFXHYSA-N COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1 InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3- 1,3,4-trihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid 368.34 131752769 BXGC0010967 Passiedulin C14H17NO6 ZKSZEJFBGODIJW-UHFFFAOYSA-N OCC1OC(OC(C#N)C2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2 2-phenyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}acetonitrile 295.29 576072 BXGC0010968 N1,N5,N10-Tris-trans-p-coumaroylspermine C37H44N4O6 ZCAPOTKWNMCAIB-YUXOBOFSSA-N NCCCN(CCCCN(CCCNC(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C37H44N4O6/c38-23-3-27-40(36(46)21-12-30-7-16-33(43)17-8-30)25-1-2-26-41(37(47)22-13-31-9-18-34(44)19-10-31)28-4-24-39-35(45)20-11-29-5-14-32(42)15-6-29/h5-22,42-44H,1-4,23-28,38H2,(H,39,45)/b20-11+,21-12+,22-13+ (2E)-N-{3-[(2E)-N-{4-[(2E)-N-(3-aminopropyl)-3-(4-hydroxyphenyl)prop-2-enamido]butyl}-3-(4-hydroxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enamide 640.77 10908386 BXGC0010969 N1,N5,N10,N14-Tetra-trans-p-coumaroylspermine C46H50N4O8 KKJYIHSXTUGJLP-BRJCPHQQSA-N OC1=CC=C(\C=C\C(=O)NCCCN(CCCCN(CCCNC(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C(=O)\C=C\C2=CC=C(O)C=C2)C=C1 InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)/b25-13+,26-14 (2E)-3-(4-hydroxyphenyl)-N-{3-[(2E)-3-(4-hydroxyphenyl)-N-{4-[(2E)-3-(4-hydroxyphenyl)-N-{3-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propyl}prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide 786.91 9810941 BXGC0010970 11-Hydroxyjasmonic acid glucoside C18H28O9 LAYQBSCEPAXXNJ-NSCUHMNNSA-N CC(OC1OC(CO)C(O)C(O)C1O)\C=C\CC1C(CC(O)=O)CCC1=O InChI=1S/C18H28O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h2-3,9-11,13,15-19,23-25H,4-8H2,1H3,(H,21,22)/b3-2+ 2-{3-oxo-2-[(2E)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetic acid 388.41 131752770 BXGC0010971 S-Propyl 2-propene-1-sulfinothioate C6H12OS2 WIZBTKYLPUKXNY-UHFFFAOYSA-N CCCSS(=O)CC=C InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3 1-[(prop-2-ene-1-sulfinyl)sulfanyl]propane 164.29 58219334 BXGC0010972 Niazimicin B C16H23NO6S JOSHUAQJVMGTGS-UHFFFAOYSA-N CCOC(=S)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1 InChI=1S/C16H23NO6S/c1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24) N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)ethoxycarbothioamide 357.42 5471459 BXGC0010973 Alloside B C39H66O14 JPJDIOVDAAVUNF-UHFFFAOYSA-N CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CC(OC5OC(CO)C(O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C39H66O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h7,17-18,20-37,40-49H,6,8-16H2,1-5H3 2-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 758.93 3330909 BXGC0010974 xi-Campholenic alcohol C10H18O NPGPPCSBEMHHCR-UHFFFAOYSA-N CC1=CCC(CCO)C1(C)C InChI=1S/C10H18O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,9,11H,5-7H2,1-3H3 2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethan-1-ol 154.25 61284 BXGC0010975 Malvidin 3-glucoside-4-vinylguaiacol C32H31O14 QARRSDFIUQJIHX-QPZIMESWSA-O COC1=CC(=CC=C1O)C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=[O+]C3=C2C(O1)=CC(O)=C3)C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C32H30O14/c1-40-19-6-13(4-5-17(19)35)18-11-16-25-20(43-18)9-15(34)10-21(25)44-30(14-7-22(41-2)26(36)23(8-14)42-3)31(16)46-32-29(39)28(38)27(37)24(12-33)45-32/h4-11,24,27-29,32-33,37-39H,12H2,1-3H3,(H2-,34,35,36)/p+1/t24-,27-,28+,29-,32+/m1/s1 11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2?f?,8-dioxatricyclo[7.3.1.0?,13]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 639.58 BXGC0010976 Brevetoxin B4a C67H105NO18S KYAFYTFKYPFMOV-MRCUWXFGSA-N CCCCCCCCCCCCC\C(O)=N\C(CS(=O)CC(CO)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(CC%10OC9CC(C)C8OC7CC6OC5(C)C\C=C/C4OC3CC2O1)OC(=O)C=C%11C)C(O)=O InChI=1S/C67H105NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-22-58(71)68-43(62(73)74)38-87(75)37-41(36-69)28-42-29-52(70)67(8)56(76-42)31-48-49(83-67)30-47-44(77-48)21-20-24-63(4)57(80-47)35-66(7)55(84-63)33-54-64(5,86-66)25-23-45-60(82-54)39(2)26-46-51(78-45 3-(3-hydroxy-2-{[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,2?.0?,2?.0?,2?.0?,1?.011,1?.03?,??.033,??.03?,??.03?,?2]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-[(Z)-(1-hy 1244.61 131752771 BXGC0010977 Brevetoxin B4b C69H109NO18S SZLQDAWKHKBNOD-FCQUAONHSA-N CCCCCCCCCCCCCCC\C(O)=N\C(CS(=O)CC(CO)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(CC%10OC9CC(C)C8OC7CC6OC5(C)C\C=C/C4OC3CC2O1)OC(=O)C=C%11C)C(O)=O InChI=1S/C69H109NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-60(73)70-45(64(75)76)40-89(77)39-43(38-71)30-44-31-54(72)69(8)58(78-44)33-50-51(85-69)32-49-46(79-50)23-22-26-65(4)59(82-49)37-68(7)57(86-65)35-56-66(5,88-68)27-25-47-62(84-56)41(2)28-48-53 3-(3-hydroxy-2-{[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,2?.0?,2?.0?,2?.0?,1?.011,1?.03?,??.033,??.03?,??.03?,?2]pentaconta-21,40-dien-14-yl]methyl}propanesulfinyl)-2-[(Z)-(1-hy 1272.67 131752772 BXGC0010978 Gnemonol A C42H32O10 UEEKKINQMNKIGR-UHFFFAOYSA-N OC1=CC=C(C=C1)C1OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=C2C1C1=C(C(C3)C2=CC=C(O)C=C2O)C(O)=CC(O)=C1 InChI=1S/C42H32O10/c43-22-5-1-19(2-6-22)41-36(21-11-25(46)13-26(47)12-21)38-31-17-29(28-10-9-24(45)15-32(28)49)37-30(14-27(48)16-33(37)50)40-39(31)35(18-34(38)51-41)52-42(40)20-3-7-23(44)8-4-20/h1-16,18,29,36,40-50H,17H2 18-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4,10-bis(4-hydroxyphenyl)-5,9-dioxapentacyclo[9.8.1.02,?.0?,2?.012,1?]icosa-1(20),2(6),7,12(17),13,15-hexaene-14,16-diol 696.7 73156136 BXGC0010979 Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one C46H60O7 XIPDKLJUGQQUJU-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O InChI=1S/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3 [10-(4-methoxybenzoyloxy)-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicen-2-yl]methyl 4-methoxybenzoate 724.96 131752773 BXGC0010980 (1R,3R,4R,5S,6S,8x)-1-Acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxy-7(14),10-bisaboladien-2-one C22H30O7 NTVBUJOKRXFMAK-WQLSENKSSA-N C\C=C(\C)C(=O)OC(CC=C(C)C)C(=C)C1C(O)C2OC2(C)C(=O)C1OC(C)=O InChI=1S/C22H30O7/c1-8-12(4)21(26)28-15(10-9-11(2)3)13(5)16-17(24)20-22(7,29-20)19(25)18(16)27-14(6)23/h8-9,15-18,20,24H,5,10H2,1-4,6-7H3/b12-8- 2-[4-(acetyloxy)-2-hydroxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl (2Z)-2-methylbut-2-enoate 406.47 131752774 BXGC0010981 4'-Hydroxyanigorootin C38H22O7 XZCJFUARCWOJON-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=CC=C5C=CC(C6=CC=CC=C6)=C6C(=O)C7(O)OC8=C(C3C7C4=C56)C2=C(C=C8)C=C1 InChI=1S/C38H22O7/c39-22-12-6-19(7-13-22)24-15-9-21-11-17-26-32-28(21)30(24)36(41)38(43)34(32)33-31-25(45-38)16-10-20-8-14-23(18-4-2-1-3-5-18)29(27(20)31)35(40)37(33,42)44-26/h1-17,33-34,39,42-43H 1,14-dihydroxy-22-(4-hydroxyphenyl)-9-phenyl-2,15-dioxaoctacyclo[21.3.1.11?,1?.03,12.0?,11.013,2?.01?,2?.01?,2?]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione 590.58 101223813 BXGC0010982 4',4''-Dihydroxyanigorootin C38H22O8 MQHLUOTXEDJGPU-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C2C(=O)C3(O)OC4=C5C6C3C3=C2C(C=C1)=CC=C3OC6(O)C(=O)C1=C(C=CC(C=C4)=C51)C1=CC=C(O)C=C1 InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H 1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.11?,1?.03,12.0?,11.013,2?.01?,2?.01?,2?]octacosa-3,5,7,9,11,16(25),17,19(24),20,22-decaene-27,28-dione 606.58 22297174 BXGC0010983 (1S,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol C10H20O4 QEFNQQRVZDFDIJ-UHFFFAOYSA-N CC(O)(CO)C1CCC(C)(O)C(O)C1 InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3 4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol 204.26 110677 BXGC0010984 (1S,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol 2-glucoside C16H30O9 HKSOQIVAOUMKMF-UHFFFAOYSA-N CC(O)(CO)C1CCC(C)(O)C(C1)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H30O9/c1-15(22)4-3-8(16(2,23)7-18)5-10(15)25-14-13(21)12(20)11(19)9(6-17)24-14/h8-14,17-23H,3-7H2,1-2H3 2-{[5-(1,2-dihydroxypropan-2-yl)-2-hydroxy-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 366.4 85309705 BXGC0010985 (1R*,2R*,4R*,8S*)-p-Menthane-1,2,8,9-tetrol 9-glucoside C16H30O9 OUUOFMUQJUUKQQ-UHFFFAOYSA-N CC(O)(COC1OC(CO)C(O)C(O)C1O)C1CCC(C)(O)C(O)C1 InChI=1S/C16H30O9/c1-15(22)4-3-8(5-10(15)18)16(2,23)7-24-14-13(21)12(20)11(19)9(6-17)25-14/h8-14,17-23H,3-7H2,1-2H3 2-[2-(3,4-dihydroxy-4-methylcyclohexyl)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 366.4 85402711 BXGC0010986 (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside C16H30O8 SNALOKSNSOHGKY-UHFFFAOYSA-N CC1CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(C)(O)CO InChI=1S/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3 2-{[5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 350.4 73075552 BXGC0010987 (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 9-glucoside C16H30O8 KRTKKVIKRTZKGY-UHFFFAOYSA-N CC1CCC(CC1O)C(C)(O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C16H30O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3 2-[2-hydroxy-2-(3-hydroxy-4-methylcyclohexyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 350.4 73809749 BXGC0010988 2,5-Diethyl-3,6-dimethylpyrazine C10H16N2 WOKWCTYNOKUPRA-UHFFFAOYSA-N CCC1=NC(C)=C(CC)N=C1C InChI=1S/C10H16N2/c1-5-9-7(3)12-10(6-2)8(4)11-9/h5-6H2,1-4H3 2,5-diethyl-3,6-dimethylpyrazine 164.25 12669071 BXGC0010989 2,3-Diethyl-5,6-dimethylpyrazine C10H16N2 YAGSHZPMYHTMPZ-UHFFFAOYSA-N CCC1=C(CC)N=C(C)C(C)=N1 InChI=1S/C10H16N2/c1-5-9-10(6-2)12-8(4)7(3)11-9/h5-6H2,1-4H3 2,3-diethyl-5,6-dimethylpyrazine 164.25 182198 BXGC0010990 2,6-Diethyl-3,5-dimethylpyrazine C10H16N2 LQIGIQZSHAYEKN-UHFFFAOYSA-N CCC1=NC(CC)=C(C)N=C1C InChI=1S/C10H16N2/c1-5-9-7(3)11-8(4)10(6-2)12-9/h5-6H2,1-4H3 2,6-diethyl-3,5-dimethylpyrazine 164.25 22152543 BXGC0010991 Trimethyl-2-propenylpyrazine C10H14N2 ZFPORMYSWAHSAQ-UHFFFAOYSA-N CC1=NC(C)=C(CC=C)N=C1C InChI=1S/C10H14N2/c1-5-6-10-9(4)11-7(2)8(3)12-10/h5H,1,6H2,2-4H3 2,3,5-trimethyl-6-(prop-2-en-1-yl)pyrazine 162.23 595263 BXGC0010992 2,5-Dimethyl-3-(2-propenyl)pyrazine C9H12N2 GHMVLFIPIFJTOS-UHFFFAOYSA-N CC1=NC(CC=C)=C(C)N=C1 InChI=1S/C9H12N2/c1-4-5-9-8(3)10-6-7(2)11-9/h4,6H,1,5H2,2-3H3 2,5-dimethyl-3-(prop-2-en-1-yl)pyrazine 148.21 590243 BXGC0010993 2,3-Dimethyl-5-(2-propenyl)pyrazine C9H12N2 WBJYPKOZOKJWSD-UHFFFAOYSA-N CC1=C(C)N=C(CC=C)C=N1 InChI=1S/C9H12N2/c1-4-5-9-6-10-7(2)8(3)11-9/h4,6H,1,5H2,2-3H3 2,3-dimethyl-5-(prop-2-en-1-yl)pyrazine 148.21 590240 BXGC0010994 2,5-Dimethyl-3-(1-propenyl)pyrazine C9H12N2 UPGLIDCBHZSEJE-SNAWJCMRSA-N C\C=C\C1=C(C)N=CC(C)=N1 InChI=1S/C9H12N2/c1-4-5-9-8(3)10-6-7(2)11-9/h4-6H,1-3H3/b5-4+ 2,5-dimethyl-3-[(1E)-prop-1-en-1-yl]pyrazine 148.21 5371955 BXGC0010995 3,5-Dimethyl-2-(1-propenyl)pyrazine C9H12N2 NDDMVJXHROIJBV-SNAWJCMRSA-N C\C=C\C1=C(C)N=C(C)C=N1 InChI=1S/C9H12N2/c1-4-5-9-8(3)11-7(2)6-10-9/h4-6H,1-3H3/b5-4+ 3,5-dimethyl-2-[(1E)-prop-1-en-1-yl]pyrazine 148.21 5371957 BXGC0010996 2-Methyl-6-(1-propenyl)pyrazine C8H10N2 NOBVHXZAVPKZQU-ONEGZZNKSA-N C\C=C\C1=CN=CC(C)=N1 InChI=1S/C8H10N2/c1-3-4-8-6-9-5-7(2)10-8/h3-6H,1-2H3/b4-3+ 2-methyl-6-[(1E)-prop-1-en-1-yl]pyrazine 134.18 5371945 BXGC0010997 2-Methyl-6-(2-propenyl)pyrazine C8H10N2 QMVGUEIAPNPNMZ-UHFFFAOYSA-N CC1=NC(CC=C)=CN=C1 InChI=1S/C8H10N2/c1-3-4-8-6-9-5-7(2)10-8/h3,5-6H,1,4H2,2H3 2-methyl-6-(prop-2-en-1-yl)pyrazine 134.18 583581 BXGC0010998 2-Methyl-5-(2-propenyl)pyrazine C8H10N2 JCZDTOUEQCNMKI-UHFFFAOYSA-N CC1=CN=C(CC=C)C=N1 InChI=1S/C8H10N2/c1-3-4-8-6-9-7(2)5-10-8/h3,5-6H,1,4H2,2H3 2-methyl-5-(prop-2-en-1-yl)pyrazine 134.18 583828 BXGC0010999 2-Methyl-3-(2-propenyl)pyrazine C8H10N2 AQCVFCFCPBWGSY-UHFFFAOYSA-N CC1=C(CC=C)N=CC=N1 InChI=1S/C8H10N2/c1-3-4-8-7(2)9-5-6-10-8/h3,5-6H,1,4H2,2H3 2-methyl-3-(prop-2-en-1-yl)pyrazine 134.18 583833 BXGC0011000 3,5-Dimethyl-2-propylpyrazine C9H14N2 UTRAUCDSVCDVIW-UHFFFAOYSA-N CCCC1=C(C)N=C(C)C=N1 InChI=1S/C9H14N2/c1-4-5-9-8(3)11-7(2)6-10-9/h6H,4-5H2,1-3H3 3,5-dimethyl-2-propylpyrazine 150.22 122594 BXGC0011001 2,3-Dimethyl-5-propylpyrazine C9H14N2 RHCYSZMTNWMCOO-UHFFFAOYSA-N CCCC1=NC(C)=C(C)N=C1 InChI=1S/C9H14N2/c1-4-5-9-6-10-7(2)8(3)11-9/h6H,4-5H2,1-3H3 2,3-dimethyl-5-propylpyrazine 150.22 520566 BXGC0011002 2-Methyl-5-(1-propenyl)pyrazine C8H10N2 KFZIJPOISUVMAW-ONEGZZNKSA-N C\C=C\C1=NC=C(C)N=C1 InChI=1S/C8H10N2/c1-3-4-8-6-9-7(2)5-10-8/h3-6H,1-2H3/b4-3+ 2-methyl-5-[(1E)-prop-1-en-1-yl]pyrazine 134.18 5371946 BXGC0011003 2-Acetyl-3,6-dimethylpyrazine C8H10N2O JFUVDGXTDCVGHA-UHFFFAOYSA-N CC(=O)C1=C(C)N=CC(C)=N1 InChI=1S/C8H10N2O/c1-5-4-9-6(2)8(10-5)7(3)11/h4H,1-3H3 1-(3,6-dimethylpyrazin-2-yl)ethan-1-one 150.18 104722 BXGC0011004 2-Acetyl-3,5-dimethylpyrazine C8H10N2O UCGOSAWBWFUKDT-UHFFFAOYSA-N CC(=O)C1=C(C)N=C(C)C=N1 InChI=1S/C8H10N2O/c1-5-4-9-8(7(3)11)6(2)10-5/h4H,1-3H3 1-(3,5-dimethylpyrazin-2-yl)ethan-1-one 150.18 104721 BXGC0011005 2-Methyl-5-propylpyrazine C8H12N2 DAOYAWODBHNYDA-UHFFFAOYSA-N CCCC1=NC=C(C)N=C1 InChI=1S/C8H12N2/c1-3-4-8-6-9-7(2)5-10-8/h5-6H,3-4H2,1-2H3 2-methyl-5-propylpyrazine 136.19 122383 BXGC0011006 Trimethylpropylpyrazine C10H16N2 GEPYSCIASYXPCY-UHFFFAOYSA-N CCCC1=C(C)N=C(C)C(C)=N1 InChI=1S/C10H16N2/c1-5-6-10-9(4)11-7(2)8(3)12-10/h5-6H2,1-4H3 2,3,5-trimethyl-6-propylpyrazine 164.25 586005 BXGC0011007 5-Acetyl-2,3-dihydro-6-methyl-1H-pyrrolizine C10H13NO FEOYYZKCVVLICI-UHFFFAOYSA-N CC(=O)C1=C(C)C=C2CCCN12 InChI=1S/C10H13NO/c1-7-6-9-4-3-5-11(9)10(7)8(2)12/h6H,3-5H2,1-2H3 1-(6-methyl-2,3-dihydro-1H-pyrrolizin-5-yl)ethan-1-one 163.22 6428845 BXGC0011008 2-Butylbenzothiazole C11H13NS TUCSLJFYSQXGEV-UHFFFAOYSA-N CCCCC1=NC2=CC=CC=C2S1 InChI=1S/C11H13NS/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3 2-butyl-1,3-benzothiazole 191.29 591091 BXGC0011009 2-Hexylbenzothiazole C13H17NS XETMGEVGSLTKRW-UHFFFAOYSA-N CCCCCCC1=NC2=CC=CC=C2S1 InChI=1S/C13H17NS/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3 2-hexyl-1,3-benzothiazole 219.35 12420234 BXGC0011010 2-Heptylbenzothiazole C14H19NS SJZWEHXSUIPACF-UHFFFAOYSA-N CCCCCCCC1=NC2=CC=CC=C2S1 InChI=1S/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3 2-heptyl-1,3-benzothiazole 233.37 57240436 BXGC0011011 2-Pentylthiazole C8H13NS QFYWDJHDOCZKRF-UHFFFAOYSA-N CCCCCC1=NC=CS1 InChI=1S/C8H13NS/c1-2-3-4-5-8-9-6-7-10-8/h6-7H,2-5H2,1H3 2-pentyl-1,3-thiazole 155.26 22150015 BXGC0011012 2-Ethylthiazole C5H7NS CGZDWVZMOMDGBN-UHFFFAOYSA-N CCC1=NC=CS1 InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3 2-ethyl-1,3-thiazole 113.18 85053 BXGC0011013 1-Furfurylpyrrolidine C9H13NO OTCUCAGXTNHLEI-UHFFFAOYSA-N C(N1CCCC1)C1=CC=CO1 InChI=1S/C9H13NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h3-4,7H,1-2,5-6,8H2 1-(furan-2-ylmethyl)pyrrolidine 151.21 3768984 BXGC0011014 5H-Cyclopentapyrazine C7H6N2 RNVGIKWJGFOBOF-UHFFFAOYSA-N C1C=CC2=C1N=CC=N2 InChI=1S/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2 5H-cyclopenta[b]pyrazine 118.14 12306192 BXGC0011015 2-Ethyl-5-methylpyridine C8H11N COHDGTRFTKHYSJ-UHFFFAOYSA-N CCC1=NC=C(C)C=C1 InChI=1S/C8H11N/c1-3-8-5-4-7(2)6-9-8/h4-6H,3H2,1-2H3 2-ethyl-5-methylpyridine 121.18 519519 BXGC0011016 2,3-Dihydro-6-methyl-1H-pyrrolizine-5-carboxaldehyde C9H11NO NWFQKPJYEJRQRI-UHFFFAOYSA-N CC1=C(C=O)N2CCCC2=C1 InChI=1S/C9H11NO/c1-7-5-8-3-2-4-10(8)9(7)6-11/h5-6H,2-4H2,1H3 6-methyl-2,3-dihydro-1H-pyrrolizine-5-carbaldehyde 149.19 6429126 BXGC0011017 1-[(5-Methyl-2-furanyl)methyl]pyrrolidine C10H15NO IETSEKPJTAMXGM-UHFFFAOYSA-N CC1=CC=C(CN2CCCC2)O1 InChI=1S/C10H15NO/c1-9-4-5-10(12-9)8-11-6-2-3-7-11/h4-5H,2-3,6-8H2,1H3 1-[(5-methylfuran-2-yl)methyl]pyrrolidine 165.23 529066 BXGC0011018 5-Acetyl-2,3-dihydro-1H-pyrrolizine C9H11NO NWSCEJHRUVCUSX-UHFFFAOYSA-N CC(=O)C1=CC=C2CCCN12 InChI=1S/C9H11NO/c1-7(11)9-5-4-8-3-2-6-10(8)9/h4-5H,2-3,6H2,1H3 1-(2,3-dihydro-1H-pyrrolizin-5-yl)ethan-1-one 149.19 526559 BXGC0011019 2-Isopropyl-5-methoxypyrazine C8H12N2O GSVQZEKWEURMLP-UHFFFAOYSA-N COC1=NC=C(N=C1)C(C)C InChI=1S/C8H12N2O/c1-6(2)7-4-10-8(11-3)5-9-7/h4-6H,1-3H3 2-methoxy-5-(propan-2-yl)pyrazine 152.19 92558 BXGC0011020 2-Isopropyl-6-methoxypyrazine C8H12N2O QFGMXPJWRJAIMB-UHFFFAOYSA-N COC1=CN=CC(=N1)C(C)C InChI=1S/C8H12N2O/c1-6(2)7-4-9-5-8(10-7)11-3/h4-6H,1-3H3 2-methoxy-6-(propan-2-yl)pyrazine 152.19 106441 BXGC0011021 3-Ethyl-2-methoxypyrazine C7H10N2O DPCILIMHENXHQX-UHFFFAOYSA-N CCC1=C(OC)N=CC=N1 InChI=1S/C7H10N2O/c1-3-6-7(10-2)9-5-4-8-6/h4-5H,3H2,1-2H3 2-ethyl-3-methoxypyrazine 138.17 33135 CHEMBL328465 BXGC0011022 xi-1-(Propylthio)-1-propanethiol C6H14S2 STQMMGQDGYHHII-UHFFFAOYSA-N CCCSC(S)CC InChI=1S/C6H14S2/c1-3-5-8-6(7)4-2/h6-7H,3-5H2,1-2H3 1-(propylsulfanyl)propane-1-thiol 150.31 20475939 BXGC0011023 4-Ethyl-5-methylthiazole C6H9NS QCIOXFPPEGZRFY-UHFFFAOYSA-N CCC1=C(C)SC=N1 InChI=1S/C6H9NS/c1-3-6-5(2)8-4-7-6/h4H,3H2,1-2H3 4-ethyl-5-methyl-1,3-thiazole 127.21 521384 BXGC0011024 2-Ethyl-4,5-dimethylthiazole C7H11NS BVOKJOZBJOWZNJ-UHFFFAOYSA-N CCC1=NC(C)=C(C)S1 InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3 2-ethyl-4,5-dimethyl-1,3-thiazole 141.23 522877 BXGC0011025 4-Ethyl-2,5-dimethylthiazole C7H11NS ZJGXJKFDKNNBTK-UHFFFAOYSA-N CCC1=C(C)SC(C)=N1 InChI=1S/C7H11NS/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3 4-ethyl-2,5-dimethyl-1,3-thiazole 141.23 36098 BXGC0011026 5-Ethyl-2,4-dimethylthiazole C7H11NS DALUCNUGMDNXET-UHFFFAOYSA-N CCC1=C(C)N=C(C)S1 InChI=1S/C7H11NS/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3 5-ethyl-2,4-dimethyl-1,3-thiazole 141.23 162293 BXGC0011027 4,5-Dimethyl-2-propylthiazole C8H13NS VCGGTZJUUXVOOJ-UHFFFAOYSA-N CCCC1=NC(C)=C(C)S1 InChI=1S/C8H13NS/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3 4,5-dimethyl-2-propyl-1,3-thiazole 155.26 521080 BXGC0011028 4,5-Dimethyl-2-(1-methylethyl)thiazole C8H13NS GDYKEHYOOVICQZ-UHFFFAOYSA-N CC(C)C1=NC(C)=C(C)S1 InChI=1S/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3 4,5-dimethyl-2-(propan-2-yl)-1,3-thiazole 155.26 40787 BXGC0011029 2,5-Diethyl-4-methylthiazole C8H13NS AEVBKBWVXISVBJ-UHFFFAOYSA-N CCC1=NC(C)=C(CC)S1 InChI=1S/C8H13NS/c1-4-7-6(3)9-8(5-2)10-7/h4-5H2,1-3H3 2,5-diethyl-4-methyl-1,3-thiazole 155.26 518856 BXGC0011030 4-Butyl-2,5-dimethylthiazole C9H15NS RNDHWFULLIRXAI-UHFFFAOYSA-N CCCCC1=C(C)SC(C)=N1 InChI=1S/C9H15NS/c1-4-5-6-9-7(2)11-8(3)10-9/h4-6H2,1-3H3 4-butyl-2,5-dimethyl-1,3-thiazole 169.29 581380 BXGC0011031 4-Ethyl-2-methyl-5-propylthiazole C9H15NS JDGOETBULMDHIE-UHFFFAOYSA-N CCCC1=C(CC)N=C(C)S1 InChI=1S/C9H15NS/c1-4-6-9-8(5-2)10-7(3)11-9/h4-6H2,1-3H3 4-ethyl-2-methyl-5-propyl-1,3-thiazole 169.29 587855 BXGC0011032 4-Ethyl-5-methyl-2-(1-methylethyl)thiazole C9H15NS CMIKRIOXEPLAGU-UHFFFAOYSA-N CCC1=C(C)SC(=N1)C(C)C InChI=1S/C9H15NS/c1-5-8-7(4)11-9(10-8)6(2)3/h6H,5H2,1-4H3 4-ethyl-5-methyl-2-(propan-2-yl)-1,3-thiazole 169.29 593048 BXGC0011033 5-Ethyl-4-methyl-2-(1-methylethyl)thiazole C9H15NS AYEGWZGUAQDVNB-UHFFFAOYSA-N CCC1=C(C)N=C(S1)C(C)C InChI=1S/C9H15NS/c1-5-8-7(4)10-9(11-8)6(2)3/h6H,5H2,1-4H3 5-ethyl-4-methyl-2-(propan-2-yl)-1,3-thiazole 169.29 3085038 BXGC0011034 2,5-Dipropyl-4-methylthiazole C10H17NS VAEQRSTWJQPJLA-UHFFFAOYSA-N CCCC1=NC(C)=C(CCC)S1 InChI=1S/C10H17NS/c1-4-6-9-8(3)11-10(12-9)7-5-2/h4-7H2,1-3H3 4-methyl-2,5-dipropyl-1,3-thiazole 183.31 27282096 BXGC0011035 2-Butyl-5-ethyl-4-methylthiazole C10H17NS DLQAOPSTXFKJFN-UHFFFAOYSA-N CCCCC1=NC(C)=C(CC)S1 InChI=1S/C10H17NS/c1-4-6-7-10-11-8(3)9(5-2)12-10/h4-7H2,1-3H3 2-butyl-5-ethyl-4-methyl-1,3-thiazole 183.31 55296074 BXGC0011036 2,4-Diethyl-5-propylthiazole C10H17NS PLNOQQXXGQYCKQ-UHFFFAOYSA-N CCCC1=C(CC)N=C(CC)S1 InChI=1S/C10H17NS/c1-4-7-9-8(5-2)11-10(6-3)12-9/h4-7H2,1-3H3 2,4-diethyl-5-propyl-1,3-thiazole 183.31 55296072 BXGC0011037 2,5-Diethyl-4-propylthiazole C10H17NS CNHZSCGZZKCROX-UHFFFAOYSA-N CCCC1=C(CC)SC(CC)=N1 InChI=1S/C10H17NS/c1-4-7-8-9(5-2)12-10(6-3)11-8/h4-7H2,1-3H3 2,5-diethyl-4-propyl-1,3-thiazole 183.31 55295881 BXGC0011038 5-Ethyl-2-methylthiazole C6H9NS JIZHATVFRZONHT-UHFFFAOYSA-N CCC1=CN=C(C)S1 InChI=1S/C6H9NS/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3 5-ethyl-2-methyl-1,3-thiazole 127.21 519732 BXGC0011039 2,5-Diethylthiazole C7H11NS PATFUZGQWONVOC-UHFFFAOYSA-N CCC1=CN=C(CC)S1 InChI=1S/C7H11NS/c1-3-6-5-8-7(4-2)9-6/h5H,3-4H2,1-2H3 2,5-diethyl-1,3-thiazole 141.23 85073 BXGC0011040 2-Methyl-4-(1-methylethyl)thiazole C7H11NS SRTOJEUVLKLAGK-UHFFFAOYSA-N CC(C)C1=CSC(C)=N1 InChI=1S/C7H11NS/c1-5(2)7-4-9-6(3)8-7/h4-5H,1-3H3 2-methyl-4-(propan-2-yl)-1,3-thiazole 141.23 520569 BXGC0011041 2,4-Diethylthiazole C7H11NS IAEOVWDULPWPSJ-UHFFFAOYSA-N CCC1=NC(CC)=CS1 InChI=1S/C7H11NS/c1-3-6-5-9-7(4-2)8-6/h5H,3-4H2,1-2H3 2,4-diethyl-1,3-thiazole 141.23 122576 BXGC0011042 2-(1-Methylethyl)-4-propylthiazole C9H15NS RQVTUZSNNLPWLJ-UHFFFAOYSA-N CCCC1=CSC(=N1)C(C)C InChI=1S/C9H15NS/c1-4-5-8-6-11-9(10-8)7(2)3/h6-7H,4-5H2,1-3H3 2-(propan-2-yl)-4-propyl-1,3-thiazole 169.29 54281113 BXGC0011043 (all-E)-6'-Apo-y-caroten-6'-al C32H42O ZXEPHOYZDSLBJV-CQOAVJQGSA-N CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=O InChI=1S/C32H42O/c1-27(2)15-10-18-30(5)21-13-23-31(6)22-11-19-28(3)16-8-9-17-29(4)20-12-24-32(7)25-14-26-33/h8-9,11-17,19-26H,10,18H2,1-7H3/b9-8+,19-11+,20-12+,23-13+,25-14+,28-16+,29-17+,30-21+,31-22+,32-24+ (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenal 442.68 20055192 BXGC0011044 Enokipodin C C15H20O4 DHKFEYFQGRWJNR-UHFFFAOYSA-N CC1=CC2=C(C=C1O)C1(C)C(O)CC(O)(O2)C1(C)C InChI=1S/C15H20O4/c1-8-5-11-9(6-10(8)16)14(4)12(17)7-15(18,19-11)13(14,2)3/h5-6,12,16-18H,7H2,1-4H3 1,5,12,12-tetramethyl-8-oxatricyclo[7.2.1.02,?]dodeca-2(7),3,5-triene-4,9,11-triol 264.32 72756155 BXGC0011045 Centellasaponin A C48H78O19 UKZNRIQOGQPWHP-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4=C4CCC6C7(C)CC(O)C(O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h21,24-41,49-60H,8- 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropic 959.12 73816484 BXGC0011046 Methyl 3,4-dihydroxy-5-prenylbenzoate 3-glucoside C19H26O9 OZKMIACEGRRXQA-UHFFFAOYSA-N COC(=O)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C(CC=C(C)C)=C1 InChI=1S/C19H26O9/c1-9(2)4-5-10-6-11(18(25)26-3)7-12(14(10)21)27-19-17(24)16(23)15(22)13(8-20)28-19/h4,6-7,13,15-17,19-24H,5,8H2,1-3H3 methyl 4-hydroxy-3-(3-methylbut-2-en-1-yl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate 398.4 131752776 BXGC0011047 Madecassoside C48H78O20 BNMGUJRJUUDLHW-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydr 975.12 161823 BXGC0011048 Brahmoside C30H48O6 PRAUVHZJPXOEIF-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(O)=O InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36) 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 504.71 258809 CHEMBL1993179 BXGC0011049 Centellasaponin B C42H68O16 JSQCMNXZFPMWES-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C42H68O16/c1-18-9-10-42(37(54)58-36-32(52)30(50)28(48)24(57-36)16-55-35-31(51)29(49)27(47)23(15-43)56-35)12-11-40(5)20(26(42)19(18)2)7-8-25-38(3)13-22(46)34(53)39(4,17-44)33(38)21(45)14-41(25,40)6/h7,18-19,21-36,43-53H,8-17H2,1-6H3 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 828.98 85411973 BXGC0011050 1-Propenylpyrazine C7H8N2 ZBHYPERRXYKXGT-NSCUHMNNSA-N C\C=C\C1=CN=CC=N1 InChI=1S/C7H8N2/c1-2-3-7-6-8-4-5-9-7/h2-6H,1H3/b3-2+ 2-[(1E)-prop-1-en-1-yl]pyrazine 120.15 5370825 BXGC0011051 Carthamidin 6,7-diglucoside C27H32O16 YIVXUBJSZSRYMU-UHFFFAOYSA-N OCC1OC(OC2=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H32O16/c28-7-15-18(32)21(35)23(37)26(41-15)40-14-6-13-17(11(31)5-12(39-13)9-1-3-10(30)4-2-9)20(34)25(14)43-27-24(38)22(36)19(33)16(8-29)42-27/h1-4,6,12,15-16,18-19,21-24,26-30,32-38H,5,7-8H2 5-hydroxy-2-(4-hydroxyphenyl)-6,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,4-dihydro-2H-1-benzopyran-4-one 612.53 74819427 BXGC0011052 Mulberroside F C26H30O14 YPMOTUXWPXDQDJ-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C=C(O3)C3=CC(O)=CC(OC4OC(CO)C(O)C(O)C4O)=C3)C=C2)C(O)C(O)C1O InChI=1S/C26H30O14/c27-8-17-19(30)21(32)23(34)25(39-17)36-13-2-1-10-5-15(38-16(10)7-13)11-3-12(29)6-14(4-11)37-26-24(35)22(33)20(31)18(9-28)40-26/h1-7,17-35H,8-9H2 2-{[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 566.51 72683289 BXGC0011053 Foeniculoside II C48H42O14 LIMXEMROHIJDBW-DAFODLJHSA-N OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C(O)C(O)C1O InChI=1S/C48H42O14/c49-22-38-43(56)44(57)45(58)48(62-38)59-34-20-35(41-37(21-34)61-46(24-5-11-29(51)12-6-24)40(41)27-16-31(53)18-32(54)17-27)42-39-26(4-1-23-2-9-28(50)10-3-23)15-33(55)19-36(39)60-47(42)25-7-13-30(52)14-8-25/h1-21,38,40,42-58H,22H2/b4-1+ 2-{[3-(3,5-dihydroxyphenyl)-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 842.84 131752777 BXGC0011054 Foeniculoside IV C60H62O24 OERCOQRGXRNZRU-DAFODLJHSA-N OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(CO)C(O)C(O)C3O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C(O)C(O)C1O InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59 2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-be 1167.12 131752778 BXGC0011055 5,7-Dihydroxy-2',6-dimethoxyisoflavone 7-rhamnoside C23H24O10 WNIHYNZJOPCHOA-UHFFFAOYSA-N COC1=CC=CC=C1C1=COC2=CC(OC3OC(C)C(O)C(O)C3O)=C(OC)C(O)=C2C1=O InChI=1S/C23H24O10/c1-10-17(24)20(27)21(28)23(32-10)33-15-8-14-16(19(26)22(15)30-3)18(25)12(9-31-14)11-6-4-5-7-13(11)29-2/h4-10,17,20-21,23-24,26-28H,1-3H3 5-hydroxy-6-methoxy-3-(2-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 460.43 131752779 BXGC0011056 Carboxyhomoyessotoxin C56H84O23S2 NWJHPOGGOSFSPA-DTQAZKPQSA-N CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(CC=C)C(O)=O InChI=1S/C56H84O23S2/c1-9-11-30(51(58)59)13-16-52(4,60)50-29(3)20-39-38(74-50)26-46-56(8,77-39)49(57)48-42(73-46)24-41-47(75-48)28(2)12-17-54(6)44(72-41)27-43-55(7,79-54)18-14-31-32(71-43)21-34-33(68-31)22-35-36(69-34)23-40-37(70-35)25-45(78-81(64,65)66)5 (3E)-5-hydroxy-5-[34-hydroxy-13,25,27,30,35-pentamethyl-39-methylidene-14-(sulfooxy)-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,2?.0?,22.0?,2?.0?,1?.011,1?.031,??.033,??.03?,??.03?,?2]nonatetracontan-40-yl]-2-(p 1189.38 131752780 BXGC0011057 N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol C35H67NO4 ZVEQCJWYRWKARO-IPGBNYNASA-N CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)\C=C\CC\C=C(/C)CCCCCCCCC InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+/t32-,33+,34+/m0/s1 N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide 565.91 101165042 BXGC0011058 Pectenotoxin 2 secoacid C47H72O15 DGIMWLBARADZNP-UGXWGHHOSA-N CC(CC1(C)CCC(O1)C12CCC(C)(CC(O1)C1OC(C)(CC1=O)C(O)C1CCC3(CCCC(O3)C(C)C(O)=O)O1)O2)\C=C(/C)\C=C\C1OC(CC1O)C1(O)OCCC(C)C1O InChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H 2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl) 877.07 131752782 BXGC0011059 Calebin A C21H20O7 UYEWRTKHKAVRDI-ASVGJQBISA-N COC1=C(O)C=CC(\C=C\C(=O)COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C21H20O7/c1-26-19-11-14(4-8-17(19)23)3-7-16(22)13-28-21(25)10-6-15-5-9-18(24)20(12-15)27-2/h3-12,23-24H,13H2,1-2H3/b7-3+,10-6+ (3E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-en-1-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 384.38 637429 CHEMBL86075 BXGC0011060 Hydroxydestruxin B C30H51N5O8 COCZASXGUADHMT-OCCJOITDSA-N [H][C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)(C)O)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)[C@@H](C)CC InChI=1S/C30H51N5O8/c1-10-18(4)23-28(40)34(9)24(17(2)3)29(41)33(8)19(5)25(37)31-14-13-22(36)43-21(16-30(6,7)42)27(39)35-15-11-12-20(35)26(38)32-23/h17-21,23-24,42H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t18-,19-,20-,21+,23-,24-/m0/s1 3-(butan-2-yl)-16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone 609.75 101055478 BXGC0011061 beta-D-Glucosyloxydestruxin B C36H61N5O13 XPPQPHQJYKEZRT-LIXFPAATSA-N [H][C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)[C@@H](C)CC InChI=1S/C36H61N5O13/c1-10-19(4)25-33(50)40(9)26(18(2)3)34(51)39(8)20(5)30(47)37-14-13-24(43)52-22(32(49)41-15-11-12-21(41)31(48)38-25)16-36(6,7)54-35-29(46)28(45)27(44)23(17-42)53-35/h18-23,25-29,35,42,44-46H,10-17H2,1-9H3,(H,37,47)(H,38,48)/t19-,20-,21- 3-(butan-2-yl)-5,8,9-trimethyl-16-(2-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone 771.9 102449472 BXGC0011062 Decarbamoylgonyautoxin III C9H16N6O7S AJLCXXKDNUGKKH-UHFFFAOYSA-N OCC1NC(=N)N2CC(OS(O)(=O)=O)C(O)(O)C22NC(=N)NC12 InChI=1S/C9H16N6O7S/c10-6-13-5-3(2-16)12-7(11)15-1-4(22-23(19,20)21)9(17,18)8(5,15)14-6/h3-5,16-18H,1-2H2,(H2,11,12)(H3,10,13,14)(H,19,20,21) [10,10-dihydroxy-4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purin-9-yl]oxidanesulfonic acid 352.32 53461858 BXGC0011063 2'',4''-Diacetylafzelin C25H24O12 VWQNZPASHLNLEM-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(O)C1OC(C)=O InChI=1S/C25H24O12/c1-10-21(34-11(2)26)20(32)24(35-12(3)27)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3 5-(acetyloxy)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-6-methyloxan-3-yl acetate 516.45 14825857 BXGC0011064 3'',4''-Diacetylafzelin C25H24O12 SXOZSDJHGMAEGZ-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(OC(C)=O)C1OC(C)=O InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3 3-(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-hydroxy-2-methyloxan-4-yl acetate 516.45 14825856 CHEMBL3187298 BXGC0011065 8,8'-Methylenebiscatechin C31H28O12 KATSZCAOGZFWJD-QUAHOIDUSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C(CC1=C(O)C=C(O)C3=C1O[C@@H]([C@@H](O)C3)C1=CC=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6,10-11,26-29,32-41H,7-9H2/t26-,27-,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 592.55 46182787 BXGC0011066 2-Methoxy-6-methylpyrazine C6H8N2O MYDVJLOKNIAHPH-UHFFFAOYSA-N COC1=CN=CC(C)=N1 InChI=1S/C6H8N2O/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3 2-methoxy-6-methylpyrazine 124.14 520395 CHEMBL93500 BXGC0011067 5-Hydroxy-4-pentenoic acid d-lactone C5H6O2 VEFDLKXOSOFUIN-UHFFFAOYSA-N O=C1CCC=CO1 InChI=1S/C5H6O2/c6-5-3-1-2-4-7-5/h2,4H,1,3H2 3,4-dihydro-2H-pyran-2-one 98.1 147020 BXGC0011068 2,5-Octadien-1-ol C8H14O INXWZSVGTHMNEU-FDTUMDBZSA-N CC\C=C\C\C=C/CO InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-4,6-7,9H,2,5,8H2,1H3/b4-3+,7-6- (2Z,5E)-octa-2,5-dien-1-ol 126.2 92468132 BXGC0011069 Trimethyloxazole C6H9NO ZRLDBDZSLLGDOX-UHFFFAOYSA-N CC1=NC(C)=C(C)O1 InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3 trimethyl-1,3-oxazole 111.14 30215 BXGC0011070 (3E,5Z)-3,5-Octadien-1-ol C8H14O ZVVFQUSSYQVVJC-VNKDHWASSA-N CC\C=C\C=C\CCO InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-6,9H,2,7-8H2,1H3/b4-3+,6-5+ (3E,5E)-octa-3,5-dien-1-ol 126.2 87170471 BXGC0011071 (R)-3-Mercaptohexanol C6H14OS TYZFMFVWHZKYSE-UHFFFAOYSA-N CCCC(S)CCO InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3 3-sulfanylhexan-1-ol 134.24 521348 BXGC0011072 (R)-3-Methylthiohexanol C7H16OS JSASXSHMJYRPCM-UHFFFAOYSA-N CCCC(CCO)SC InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3 3-(methylsulfanyl)hexan-1-ol 148.27 65413 BXGC0011073 6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose C12H22O10 SMVQCONTAPZYQB-UHFFFAOYSA-N OCC1OC(CO)(OCC2OC(O)CC(O)C2O)C(O)C1O InChI=1S/C12H22O10/c13-2-6-10(18)11(19)12(4-14,22-6)20-3-7-9(17)5(15)1-8(16)21-7/h5-11,13-19H,1-4H2 6-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-2,4,5-triol 326.3 131752784 BXGC0011074 Paradisin C C42H46O11 XJFYVHQSQCXVIW-LVSXPEEVSA-N C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2 InChI=1S/C42H46O11/c1-25(7-10-35(43)40(3,4)45)14-19-49-39-28-13-18-42(51-34(28)24-32-30(39)17-22-47-32)52-36(41(5,6)53-42)11-8-26(2)15-20-48-38-27-9-12-37(44)50-33(27)23-31-29(38)16-21-46-31/h9,12-18,21-24,35-36,43,45H,7-8,10-11,19-20H2,1-6H3/b25-14+,26-1 4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one 726.82 24788952 BXGC0011075 3-Methylbutyl 2-methylbutanoate C10H20O2 VGIRHYHLQKDEPP-UHFFFAOYSA-N CCC(C)C(=O)OCCC(C)C InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3 3-methylbutyl 2-methylbutanoate 172.26 520326 BXGC0011076 (3R,3'R, all-E)-Zeaxanthin C40H56O2 JKQXZKUSFCKOGQ-ANDPMPNWSA-N O[C@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C1 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m0/s1 (1R)-4-[(1E,3E,5E,7Z,9Z,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.87 21772452 C7Z BXGC0011077 2-O-a-D-Galactopyranuronosyl-L-rhamnose C12H20O11 SILSJWQOMSRYIY-UHFFFAOYSA-N CC1OC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O InChI=1S/C12H20O11/c1-2-3(13)5(15)9(11(20)21-2)23-12-7(17)4(14)6(16)8(22-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19) 3,4,5-trihydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid 340.28 73215065 BXGC0011078 meso-Zeaxanthin C40H56O2 JKQXZKUSFCKOGQ-DKLMTRRASA-N C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.87 5362770 BXGC0011079 Methionine sulfone C5H11NO4S UCUNFLYVYCGDHP-BYPYZUCNSA-N CS(=O)(=O)CC[C@H](N)C(O)=O InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 (2S)-2-amino-4-methanesulfonylbutanoic acid 181.21 445282 DB03790 OMT CHEMBL442720 BXGC0011080 Decyl acetate C12H24O2 NUPSHWCALHZGOV-UHFFFAOYSA-N CCCCCCCCCCOC(C)=O InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3 decyl acetate 200.32 8167 CHEMBL2228458 BXGC0011081 xi-5-Hydroxydodecanoic acid C12H24O3 LXNOENXQFNYMGT-UHFFFAOYSA-N CCCCCCCC(O)CCCC(O)=O InChI=1S/C12H24O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15) 5-hydroxydodecanoic acid 216.32 24520 BXGC0011082 (Methylthio)acetone C4H8OS UKFADLGENFFWHR-UHFFFAOYSA-N CSCC(C)=O InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3 1-(methylsulfanyl)propan-2-one 104.17 6430713 BXGC0011083 Heptyl 2-methylpropanoate C11H22O2 RFDUMBPGZUIKOG-UHFFFAOYSA-N CCCCCCCOC(=O)C(C)C InChI=1S/C11H22O2/c1-4-5-6-7-8-9-13-11(12)10(2)3/h10H,4-9H2,1-3H3 heptyl 2-methylpropanoate 186.29 61304 BXGC0011084 Pentanenitrile C5H9N RFFFKMOABOFIDF-UHFFFAOYSA-N CCCCC#N InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 pentanenitrile 83.13 8061 CHEMBL1503158 BXGC0011085 6,8-Purinediol C25H20N20O10 ZHWYDMYXJSUNAJ-UHFFFAOYSA-N OC1=NC2=C(N1)NC=NC2=O.OC1=NC2=C(N1)N=CN=C2O.OC1=NC2=C(O)N=CNC2=N1.O=C1NC2=C(N1)C(=O)N=CN2.O=C1NC2=C(N1)C(=O)NC=N2 InChI=1S/5C5H4N4O2/c5*10-4-2-3(6-1-7-4)9-5(11)8-2/h5*1H,(H3,6,7,8,9,10,11) 6,7,8,9-tetrahydro-3H-purine-6,8-dione 760.55 BXGC0011086 4-Ethyl-1,2-benzenediol C8H10O2 HFLGBNBLMBSXEM-UHFFFAOYSA-N CCC1=CC(O)=C(O)C=C1 InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 4-ethylbenzene-1,2-diol 138.16 70761 CHEMBL1276241 BXGC0011087 4-Ethyl-2-methoxyphenol C9H12O2 CHWNEIVBYREQRF-UHFFFAOYSA-N CCC1=CC(OC)=C(O)C=C1 InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3 4-ethyl-2-methoxyphenol 152.19 62465 CHEMBL3186900 BXGC0011088 4-Ethyl-1,2-dimethoxybenzene C10H14O2 NEBQMYHKOREVAL-UHFFFAOYSA-N CCC1=CC(OC)=C(OC)C=C1 InChI=1S/C10H14O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h5-7H,4H2,1-3H3 4-ethyl-1,2-dimethoxybenzene 166.22 79990 BXGC0011089 3-Ethyl-1,2-benzenediol C8H10O2 UUCQGNWZASKXNN-UHFFFAOYSA-N CCC1=C(O)C(O)=CC=C1 InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3 3-ethylbenzene-1,2-diol 138.16 70278 BXGC0011090 2,6-Di-tert-butyl-1,4-benzenediol C14H22O2 JFGVTUJBHHZRAB-UHFFFAOYSA-N CC(C)(C)C1=CC(O)=CC(=C1O)C(C)(C)C InChI=1S/C14H22O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,15-16H,1-6H3 2,6-di-tert-butylbenzene-1,4-diol 222.32 75550 CHEMBL375695 BXGC0011091 2,6-Di-tert-butyl-4-ethylphenol C16H26O BVUXDWXKPROUDO-UHFFFAOYSA-N CCC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C InChI=1S/C16H26O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h9-10,17H,8H2,1-7H3 2,6-di-tert-butyl-4-ethylphenol 234.38 20087 CHEMBL225620 BXGC0011092 Pentadecylbenzene C21H36 JIRNEODMTPGRGV-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=CC=CC=C1 InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3 pentadecylbenzene 288.51 16476 BXGC0011093 Fagopyritol A2 C18H32O16 MWNCPUNLDATDBW-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3C(O)C(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C18H32O16/c19-1-3-5(20)7(22)14(29)17(32-3)31-2-4-6(21)8(23)15(30)18(33-4)34-16-12(27)10(25)9(24)11(26)13(16)28/h3-30H,1-2H2 6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol 504.44 18336749 BXGC0011094 Fagopyritol A3 C24H42O21 XCUQINBMYSWRHJ-UHFFFAOYSA-N OCC1OC(OCC2OC(OCC3OC(OC4C(O)C(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2 6-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol 666.58 18336748 BXGC0011095 Methanedithiol CH4S2 INBDPOJZYZJUDA-UHFFFAOYSA-N SCS InChI=1S/CH4S2/c2-1-3/h2-3H,1H2 methanedithiol 80.17 138818 BXGC0011096 (??)-2-Methylhexanal C7H14O BHVGMUDWABJNRC-UHFFFAOYSA-N CCCCC(C)C=O InChI=1S/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3 2-methylhexanal 114.19 102515 BXGC0011097 Ethyl nonanoate C11H22O2 BYEVBITUADOIGY-UHFFFAOYSA-N CCCCCCCCC(=O)OCC InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3 ethyl nonanoate 186.29 31251 CHEMBL3187336 BXGC0011098 Ethyl octanoate C10H20O2 YYZUSRORWSJGET-UHFFFAOYSA-N CCCCCCCC(=O)OCC InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 ethyl octanoate 172.26 7799 BXGC0011099 Oxalic acid dibutyl ester C10H18O4 JKRZOJADNVOXPM-UHFFFAOYSA-N CCCCOC(=O)C(=O)OCCCC InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3 dibutyl oxalate 202.25 16306 CHEMBL3185643 BXGC0011100 2,5-Dimethyl-3-(methylthio)furan C7H10OS DWAOFMNMQUXUGG-UHFFFAOYSA-N CSC1=C(C)OC(C)=C1 InChI=1S/C7H10OS/c1-5-4-7(9-3)6(2)8-5/h4H,1-3H3 2,5-dimethyl-3-(methylsulfanyl)furan 142.22 143990 BXGC0011101 2-Methyl-3-(methyldithio)furan C6H8OS2 SRUTWBWLFKSTIS-UHFFFAOYSA-N CSSC1=C(C)OC=C1 InChI=1S/C6H8OS2/c1-5-6(9-8-2)3-4-7-5/h3-4H,1-2H3 2-methyl-3-(methyldisulfanyl)furan 160.26 47649 CHEMBL3184459 BXGC0011102 2,5-Dimethyl-3-(methyldithio)furan C7H10OS2 ZZXDUGZYDILQMO-UHFFFAOYSA-N CSSC1=C(C)OC(C)=C1 InChI=1S/C7H10OS2/c1-5-4-7(10-9-3)6(2)8-5/h4H,1-3H3 2,5-dimethyl-3-(methyldisulfanyl)furan 174.28 20313888 BXGC0011103 3,3'-Dithiobis[2-methylfuran] C10H10O2S2 OHDFENKFSKIFBJ-UHFFFAOYSA-N CC1=C(SSC2=C(C)OC=C2)C=CO1 InChI=1S/C10H10O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H,1-2H3 2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan 226.32 526624 CHEMBL3185064 BXGC0011104 Butyl 3-hydroxy-2-methylidenebutanoate C9H16O3 BGBNIHUXOLZWIB-UHFFFAOYSA-N CCCCOC(=O)C(=C)C(C)O InChI=1S/C9H16O3/c1-4-5-6-12-9(11)7(2)8(3)10/h8,10H,2,4-6H2,1,3H3 butyl 3-hydroxy-2-methylidenebutanoate 172.22 568158 BXGC0011105 2-Methylpropyl 3-hydroxy-2-methylidenebutanoate C9H16O3 YWLLUDSCDSOEDO-UHFFFAOYSA-N CC(C)COC(=O)C(=C)C(C)O InChI=1S/C9H16O3/c1-6(2)5-12-9(11)7(3)8(4)10/h6,8,10H,3,5H2,1-2,4H3 2-methylpropyl 3-hydroxy-2-methylidenebutanoate 172.22 546207 BXGC0011106 2-Methylbutyl 3-hydroxy-2-methylidenebutanoate C10H18O3 BAAJXLRVWJHRQH-UHFFFAOYSA-N CCC(C)COC(=O)C(=C)C(C)O InChI=1S/C10H18O3/c1-5-7(2)6-13-10(12)8(3)9(4)11/h7,9,11H,3,5-6H2,1-2,4H3 2-methylbutyl 3-hydroxy-2-methylidenebutanoate 186.25 101412557 BXGC0011107 3-Methylbutyl 3-hydroxy-2-methylidenebutanoate C10H18O3 URBTVTZTLQVLCO-UHFFFAOYSA-N CC(C)CCOC(=O)C(=C)C(C)O InChI=1S/C10H18O3/c1-7(2)5-6-13-10(12)8(3)9(4)11/h7,9,11H,3,5-6H2,1-2,4H3 3-methylbutyl 3-hydroxy-2-methylidenebutanoate 186.25 551273 BXGC0011108 Ethyl hexanoate C8H16O2 SHZIWNPUGXLXDT-UHFFFAOYSA-N CCCCCC(=O)OCC InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 ethyl hexanoate 144.21 31265 BXGC0011109 2-Propenyl hexanoate C9H16O2 RCSBILYQLVXLJG-UHFFFAOYSA-N CCCCCC(=O)OCC=C InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3 prop-2-en-1-yl hexanoate 156.22 31266 CHEMBL2229585 BXGC0011110 Butyl hexanoate C10H20O2 RPRPDTXKGSIXMD-UHFFFAOYSA-N CCCCCC(=O)OCCCC InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3 butyl hexanoate 172.26 12294 BXGC0011111 2-Hexenyl acetate C8H14O2 HRHOWZHRCRZVCU-AATRIKPKSA-N CCC\C=C\COC(C)=O InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+ (2E)-hex-2-en-1-yl acetate 142.2 2733294 CHEMBL2251453 BXGC0011112 cis-3-Hexenyl isobutyrate C10H18O2 OSMAJVWUIUORGC-WAYWQWQTSA-N CC\C=C/CCOC(=O)C(C)C InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5- (3Z)-hex-3-en-1-yl 2-methylpropanoate 170.25 5352539 CHEMBL3183445 BXGC0011113 cis-3-Hexenyl formate C7H12O2 XJHQVZQZUGLZLS-ARJAWSKDSA-N CC\C=C/CCOC=O InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3- (3Z)-hex-3-en-1-yl formate 128.17 5365587 BXGC0011114 cis-3-Hexenyl acetate C8H14O2 NPFVOOAXDOBMCE-PLNGDYQASA-N CC\C=C/CCOC(C)=O InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- (3Z)-hex-3-en-1-yl acetate 142.2 5363388 CHEMBL2251454 BXGC0011115 3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran-6-ol C14H20O2 SEBPXHSZHLFWRL-UHFFFAOYSA-N CC1=C(O)C(C)=C2CCC(C)(C)OC2=C1C InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3 2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-ol 220.31 99479 CHEMBL37676 BXGC0011116 Diethyl L-malate C8H14O5 VKNUORWMCINMRB-UHFFFAOYSA-N CCOC(=O)CC(O)C(=O)OCC InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3 190.19 24197 CHEMBL3305989 BXGC0011117 Isoamyl butyrate C9H18O2 PQLMXFQTAMDXIZ-UHFFFAOYSA-N CCCC(=O)OCCC(C)C InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3 3-methylbutyl butanoate 158.24 7795 CHEMBL3187370 BXGC0011118 2-Acetyl-5-methylpyridine C8H9NO SBFBKLLKNHMBOH-UHFFFAOYSA-N CC(=O)C1=NC=C(C)C=C1 InChI=1S/C8H9NO/c1-6-3-4-8(7(2)10)9-5-6/h3-5H,1-2H3 1-(5-methylpyridin-2-yl)ethan-1-one 135.16 13068663 BXGC0011119 4-Acetyl-2-methylpyridine C8H9NO NIGBUKPEJHINOG-UHFFFAOYSA-N CC(=O)C1=CC=NC(C)=C1 InChI=1S/C8H9NO/c1-6-5-8(7(2)10)3-4-9-6/h3-5H,1-2H3 1-(2-methylpyridin-4-yl)ethan-1-one 135.16 20705014 BXGC0011120 4-Acetyl-3-methylpyridine C8H9NO MWTAIRKNMHLZBS-UHFFFAOYSA-N CC(=O)C1=CC=NC=C1C InChI=1S/C8H9NO/c1-6-5-9-4-3-8(6)7(2)10/h3-5H,1-2H3 1-(3-methylpyridin-4-yl)ethan-1-one 135.16 14863276 BXGC0011121 Isoamyl salicylate C12H16O3 PMGCQNGBLMMXEW-UHFFFAOYSA-N CC(C)CCOC(=O)C1=CC=CC=C1O InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 3-methylbutyl 2-hydroxybenzoate 208.25 6874 CHEMBL2260718 BXGC0011122 (-)-Isopulegol acetate C12H20O2 HLHIVJRLODSUCI-ADEWGFFLSA-N C[C@@H]1CC[C@H]([C@@H](C1)OC(C)=O)C(C)=C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m1/s1 (1R,2S,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl acetate 196.29 94579 CHEMBL3120645 BXGC0011123 Octahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one C13H22O2 VXIZSNZJQJVFMK-UHFFFAOYSA-N CC1CCC2C(C)(C)CC(=O)CC2(C)O1 InChI=1S/C13H22O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h9,11H,5-8H2,1-4H3 2,5,5,8a-tetramethyl-octahydro-2H-1-benzopyran-7-one 210.31 539850 BXGC0011124 2,3,5,6,8,8a-Hexahydro-2,5,5,8a-tetramethyl-7H-1-benzopyran-7-one C13H20O2 PYUYJSFTZPYHDW-UHFFFAOYSA-N CC1CC=C2C(C)(C)CC(=O)CC2(C)O1 InChI=1S/C13H20O2/c1-9-5-6-11-12(2,3)7-10(14)8-13(11,4)15-9/h6,9H,5,7-8H2,1-4H3 2,5,5,8a-tetramethyl-3,5,6,7,8,8a-hexahydro-2H-1-benzopyran-7-one 208.3 540316 BXGC0011125 Di-1-propenyl sulfide C6H10S RJDJXOBGMMKPMH-GGWOSOGESA-N C\C=C\S\C=C\C InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+ (1E)-1-[(1E)-prop-1-en-1-ylsulfanyl]prop-1-ene 114.21 5370448 BXGC0011126 2-Pentylthiophene C9H14S NOYVOSGVFSEKPR-UHFFFAOYSA-N CCCCCC1=CC=CS1 InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3 2-pentylthiophene 154.27 20995 BXGC0011127 1-Propenyl propyl sulfide C6H12S RKVNNVDQIVWRNA-HWKANZROSA-N CCCS\C=C\C InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+ (1E)-1-(propylsulfanyl)prop-1-ene 116.22 5366861 BXGC0011128 3,5,5-Trimethyl-2-cyclopenten-1-one C8H12O AVXVDNJFGZNVAB-UHFFFAOYSA-N CC1=CC(=O)C(C)(C)C1 InChI=1S/C8H12O/c1-6-4-7(9)8(2,3)5-6/h4H,5H2,1-3H3 3,5,5-trimethylcyclopent-2-en-1-one 124.18 32240 BXGC0011129 (S,S)-Nt-Histidinylalanine C9H14N4O4 IZQGEZGZCIIKOP-UHFFFAOYSA-N NC(CN1C=NC(CC(N)C(O)=O)=C1)C(O)=O InChI=1S/C9H14N4O4/c10-6(8(14)15)1-5-2-13(4-12-5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17) 2-amino-3-[1-(2-amino-2-carboxyethyl)-1H-imidazol-4-yl]propanoic acid 242.23 15413142 BXGC0011130 (S,S)-Np-Histidinylalanine C9H14N4O4 MYLPOAPVPIJSGR-UHFFFAOYSA-N NC(CN1C=NC=C1CC(N)C(O)=O)C(O)=O InChI=1S/C9H14N4O4/c10-6(8(14)15)1-5-2-12-4-13(5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17) 2-amino-3-[1-(2-amino-2-carboxyethyl)-1H-imidazol-5-yl]propanoic acid 242.23 15413141 BXGC0011131 Butyl isobutyrate C8H16O2 JSLCOZYBKYHZNL-UHFFFAOYSA-N CCCCOC(=O)C(C)C InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3 butyl 2-methylpropanoate 144.21 7353 BXGC0011132 Isobutyl isobutyrate C8H16O2 RXGUIWHIADMCFC-UHFFFAOYSA-N CC(C)COC(=O)C(C)C InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 2-methylpropyl 2-methylpropanoate 144.21 7351 CHEMBL3188433 BXGC0011133 Propyl formate C4H8O2 KFNNIILCVOLYIR-UHFFFAOYSA-N CCCOC=O InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3 propyl formate 88.11 8073 CHEMBL2270393 BXGC0011134 5,5-Dimethyl-2(5H)-furanone C6H8O2 YNKQMZRTPPVLLL-UHFFFAOYSA-N CC1(C)OC(=O)C=C1 InChI=1S/C6H8O2/c1-6(2)4-3-5(7)8-6/h3-4H,1-2H3 5,5-dimethyl-2,5-dihydrofuran-2-one 112.13 29909 BXGC0011135 Glucosereductone C3H4O3 NVXLIZQNSVLKPO-UHFFFAOYSA-N OC(C=O)C=O InChI=1S/C3H4O3/c4-1-3(6)2-5/h1-3,6H 2-hydroxypropanedial 88.06 4451502 BXGC0011136 Ethyl 2-(methylthio)acetate C5H10O2S MDIAKIHKBBNYHF-UHFFFAOYSA-N CCOC(=O)CSC InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3 ethyl 2-(methylsulfanyl)acetate 134.2 78199 BXGC0011137 Nonyl acetate C11H22O2 GJQIMXVRFNLMTB-UHFFFAOYSA-N CCCCCCCCCOC(C)=O InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3 nonyl acetate 186.29 8918 CHEMBL2228457 BXGC0011138 (Z)-4-Hexenal C6H10O DPCMFIRORYQTCL-NSCUHMNNSA-N C\C=C\CCC=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-3,6H,4-5H2,1H3/b3-2+ (4E)-hex-4-enal 98.14 5283308 BXGC0011139 2-Propylfuran C7H10O CPLJMYOQYRCCBY-UHFFFAOYSA-N CCCC1=CC=CO1 InChI=1S/C7H10O/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3 2-propylfuran 110.15 77907 BXGC0011140 2-Isopropylfuran C7H10O AFOPCURQYRRFRQ-UHFFFAOYSA-N CC(C)C1=CC=CO1 InChI=1S/C7H10O/c1-6(2)7-4-3-5-8-7/h3-6H,1-2H3 2-(propan-2-yl)furan 110.15 12200728 BXGC0011141 2,4,5-Trimethyl-1,3-dioxolane C6H12O2 HLEXJAVJCZLRTH-UHFFFAOYSA-N CC1OC(C)C(C)O1 InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7-4/h4-6H,1-3H3 2,4,5-trimethyl-1,3-dioxolane 116.16 102967 BXGC0011142 1-(2-Furanyl)-1-propanone C7H8O2 HCPORNAVHSWTOJ-UHFFFAOYSA-N CCC(=O)C1=CC=CO1 InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3 1-(furan-2-yl)propan-1-one 124.14 76662 BXGC0011143 Geranyl valerate C15H26O2 CVSWGLSBJFKWMW-KAMYIIQDSA-N CCCCC(=O)OC\C=C(\C)CCC=C(C)C InChI=1S/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3/b14-11- (2Z)-3,7-dimethylocta-2,6-dien-1-yl pentanoate 238.37 6436375 BXGC0011144 6'-HMG SDG C38H54O20 VGZBSVLZAQPYAD-UHFFFAOYSA-N COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C38H54O20/c1-38(51,12-28(42)43)13-29(44)54-17-27-31(46)33(48)35(50)37(58-27)56-16-21(9-19-5-7-23(41)25(11-19)53-3)20(8-18-4-6-22(40)24(10-18)52-2)15-55-36-34(49)32(47)30(45)26(14-39)57-36/h4-7,10-11,20-21,26-27,30-37,39-41,45-51H,8-9,12-17H2,1-3H 5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 830.82 131752785 BXGC0011145 (8R,8'R)-Secoisolariciresinol 9,9'-bis-[4-carboxy-3-hydroxy-3-methylbutanoyl-(->6)-glucoside] C44H62O24 CGAGPGOQPRKZLJ-UHFFFAOYSA-N COC1=C(O)C=CC(CC(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C44H62O24/c1-43(59,13-31(47)48)15-33(51)63-19-29-35(53)37(55)39(57)41(67-29)65-17-23(9-21-5-7-25(45)27(11-21)61-3)24(10-22-6-8-26(46)28(12-22)62-4)18-66-42-40(58)38(56)36(54)30(68-42)20-64-34(52)16-44(2,60)14-32(49)50/h5-8,11-12,23-24,29-30,35-42 5-[(6-{4-[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 974.95 131752786 BXGC0011146 1,2-Dihydro-1,1,6-trimethylnaphthalene C13H16 RTUMCNDCAVLXEP-UHFFFAOYSA-N CC1=CC2=C(C=C1)C(C)(C)CC=C2 InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3 1,1,6-trimethyl-1,2-dihydronaphthalene 172.27 121677 BXGC0011147 Benzyl cinnamate C16H14O2 NGHOLYJTSCBCGC-QXMHVHEDSA-N O=C(OCC1=CC=CC=C1)\C=C/C1=CC=CC=C1 InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11- benzyl (2Z)-3-phenylprop-2-enoate 238.28 15558051 BXGC0011148 Butyl octadecanoate C22H44O2 ULBTUVJTXULMLP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCCCC InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3 butyl octadecanoate 340.58 31278 BXGC0011149 Erinacine A C25H36O6 LPPCHLAEVDUIIW-UHFFFAOYSA-N CC(C)C1=C2C3=CC=C(CC(OC4OCC(O)C(O)C4O)C3(C)CCC2(C)CC1)C=O InChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3 3a,5a-dimethyl-1-(propan-2-yl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]indene-8-carbaldehyde 432.55 9867477 BXGC0011150 Epigallocatechin 3-(4-methylgallate) C23H20O11 BMJHAAZDURGGSC-TZIWHRDSSA-N COC1=C(O)C=C(C=C1O)C(=O)O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C23H20O11/c1-32-22-16(28)4-10(5-17(22)29)23(31)34-19-8-12-13(25)6-11(24)7-18(12)33-21(19)9-2-14(26)20(30)15(27)3-9/h2-7,19,21,24-30H,8H2,1H3/t19-,21-/m1/s1 (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate 472.4 401129 50296235 CHEMBL559294 BXGC0011151 Octyl benzoate C15H22O2 VECVSKFWRQYTAL-UHFFFAOYSA-N CCCCCCCCOC(=O)C1=CC=CC=C1 InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3 octyl benzoate 234.33 66751 CHEMBL118062 BXGC0011152 Quercetin 3-[rhamnosyl-(1->2)-rhamnosyl-(1->6)-glucoside] C33H40O20 ZKLZXRYXKRWGQP-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(C)OC2OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)53-30-25(44)20(39)10(2)49-33(30)47-8-17-21(40)24(43)27(46)32(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3 3-({6-[({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 756.66 74978163 BXGC0011153 Butyl pentanoate C9H18O2 OKJADYKTJJGKDX-UHFFFAOYSA-N CCCCOC(=O)CCCC InChI=1S/C9H18O2/c1-3-5-7-9(10)11-8-6-4-2/h3-8H2,1-2H3 butyl pentanoate 158.24 61137 CHEMBL47155 BXGC0011154 Ethyl pentanoate C7H14O2 ICMAFTSLXCXHRK-UHFFFAOYSA-N CCCCC(=O)OCC InChI=1S/C7H14O2/c1-3-5-6-7(8)9-4-2/h3-6H2,1-2H3 ethyl pentanoate 130.18 10882 CHEMBL47483 BXGC0011155 2-Ethyl-3,5-dimethylpyrazine C8H12N2 JZBCTZLGKSYRSF-UHFFFAOYSA-N CCC1=C(C)N=C(C)C=N1 InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 2-ethyl-3,5-dimethylpyrazine 136.19 26334 CHEMBL328856 BXGC0011156 3-Ethyl-2,5-dimethylpyrazine C8H12N2 WHMWOHBXYIZFPF-UHFFFAOYSA-N CCC1=NC(C)=CN=C1C InChI=1S/C8H12N2/c1-4-8-7(3)9-5-6(2)10-8/h5H,4H2,1-3H3 3-ethyl-2,5-dimethylpyrazine 136.19 25916 CHEMBL95123 BXGC0011157 5-Hydroxy-4,4',6-trimethoxyaurone C18H16O6 SDBGODOJRLLNSU-RIYZIHGNSA-N COC1=CC=C(\C=C2\OC3=CC(OC)=C(O)C(OC)=C3C2=O)C=C1 InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)8-14-16(19)15-12(24-14)9-13(22-2)17(20)18(15)23-3/h4-9,20H,1-3H3/b14-8+ (2E)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one 328.32 131752787 BXGC0011158 Cyclocommunol C20H16O6 VHNPAPHWKVLGHG-UHFFFAOYSA-N CC(C)=CC1OC2=C(C=CC(O)=C2)C2=C1C(=O)C1=C(O)C=C(O)C=C1O2 InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3 1,3,8-trihydroxy-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one 352.34 10315987 CHEMBL4164003 BXGC0011159 (S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone C24H28O5 XCUBCLPUFODHKK-GIDUJCDVSA-N CC(C)CC\C(C)=C\CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2 InChI=1S/C24H28O5/c1-14(2)4-5-15(3)6-8-18-17(10-11-20(26)24(18)28)23-13-21(27)19-9-7-16(25)12-22(19)29-23/h6-7,9-12,14,23,25-26,28H,4-5,8,13H2,1-3H3/b15-6+ 2-{2-[(2E)-3,6-dimethylhept-2-en-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one 396.48 131752788 BXGC0011160 Morachalcone A C20H20O5 NXBYIJSAISXPKJ-WEVVVXLNSA-N CC(C)=CCC1=C(O)C=CC(C(=O)\C=C\C2=C(O)C=C(O)C=C2)=C1O InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+ (2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 340.37 9862769 50251013 CHEMBL465880 BXGC0011161 3,3',4'-Trihydroxyflavone 3-O-[a-L-rhamnopyranosyl-(1->2)[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] C33H40O18 ZOLZRMBQJLBHSS-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC=CC=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O18/c1-11-19(36)23(40)26(43)31(46-11)45-10-18-22(39)25(42)30(51-32-27(44)24(41)20(37)12(2)47-32)33(49-18)50-29-21(38)14-5-3-4-6-17(14)48-28(29)13-7-8-15(34)16(35)9-13/h3-9,11-12,18-20,22-27,30-37,39-44H,10H2,1-2H3 3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one 724.66 131752789 BXGC0011162 5',8-Dihydroxy-3',4',7-trimethoxyflavan C18H20O6 GOKBMBGIUIOXRB-UHFFFAOYSA-N COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2 InChI=1S/C18H20O6/c1-21-14-7-5-10-4-6-13(24-17(10)16(14)20)11-8-12(19)18(23-3)15(9-11)22-2/h5,7-9,13,19-20H,4,6H2,1-3H3 2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol 332.35 75072285 BXGC0011163 8-Hydroxy-3',4',5',7-tetramethoxyflavan C19H22O6 SAGNKCOQTWVSNK-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2 InChI=1S/C19H22O6/c1-21-14-8-6-11-5-7-13(25-18(11)17(14)20)12-9-15(22-2)19(24-4)16(10-12)23-3/h6,8-10,13,20H,5,7H2,1-4H3 7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-ol 346.37 75072282 BXGC0011164 5'-Hydroxy-3',4',7,8-tetramethoxyflavan C19H22O6 YZRKAZJVZYMSAE-UHFFFAOYSA-N COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2 InChI=1S/C19H22O6/c1-21-15-8-6-11-5-7-14(25-17(11)19(15)24-4)12-9-13(20)18(23-3)16(10-12)22-2/h6,8-10,14,20H,5,7H2,1-4H3 5-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3-dimethoxyphenol 346.37 75072281 BXGC0011165 3',4',5',7,8-Pentamethoxyflavan C20H24O6 PAGHIDUEYGMXRM-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2 InChI=1S/C20H24O6/c1-21-15-9-7-12-6-8-14(26-18(12)20(15)25-5)13-10-16(22-2)19(24-4)17(11-13)23-3/h7,9-11,14H,6,8H2,1-5H3 7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran 360.4 24750459 BXGC0011166 8-(3,6-Dimethyl-2-heptenyl)-naringenin C24H28O5 UUTNYYVTIPFXOI-UUASQNMZSA-N CC(C)CC\C(C)=C/CC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1 InChI=1S/C24H28O5/c1-14(2)4-5-15(3)6-11-18-19(26)12-20(27)23-21(28)13-22(29-24(18)23)16-7-9-17(25)10-8-16/h6-10,12,14,22,25-27H,4-5,11,13H2,1-3H3/b15-6- 8-[(2Z)-3,6-dimethylhept-2-en-1-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 396.48 131752790 BXGC0011167 Moracin O C19H18O5 HMTMYIWMPJSCAZ-UHFFFAOYSA-N CC(C)(O)C1CC2=C(O1)C=C1OC(=CC1=C2)C1=CC(O)=CC(O)=C1 InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3 5-[11-(2-hydroxypropan-2-yl)-4,12-dioxatricyclo[7.3.0.03,?]dodeca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol 326.34 14539883 50179013 CHEMBL205924 BXGC0011168 2-Hydroxynaringenin C15H12O6 NFENYLPEYDNIMO-UHFFFAOYSA-N OC1=CC=C(C=C1)C1(O)CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)7-12(19)14-11(18)5-10(17)6-13(14)21-15/h1-6,16-18,20H,7H2 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 288.25 21932272 BXGC0011169 Moracin P C19H18O5 QFUCSEIKNTUPPA-UHFFFAOYSA-N CC1(C)OC2=C(CC1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1 InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3 5-{11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.03,?]trideca-1(9),2,5,7-tetraen-5-yl}benzene-1,3-diol 326.34 14539884 50179011 CHEMBL380456 BXGC0011170 Blumeatin C16H14O6 YEYLMQKEGSQNGZ-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3 2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 302.28 11289628 BXGC0011171 (E)-2'-Geranyl-3',4',7-trihydroxyflavanone C25H28O5 RCYMAXCAVMNZBM-APSNUPSMSA-N CC(C)=CCC\C(C)=C/CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2 InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-9-19-18(11-12-21(27)25(19)29)24-14-22(28)20-10-8-17(26)13-23(20)30-24/h5,7-8,10-13,24,26-27,29H,4,6,9,14H2,1-3H3/b16-7- 2-{2-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one 408.49 131752791 BXGC0011172 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan C36H38O12 GBQSWSKEZIAPTN-UHFFFAOYSA-N COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2C1=CC(OC)=C(O)C2=C1CCC(O2)C1=CC(O)=C(OC)C(OC)=C1 InChI=1S/C36H38O12/c1-41-27-15-21(19-7-9-25(47-33(19)31(27)39)17-11-23(37)35(45-5)29(13-17)43-3)22-16-28(42-2)32(40)34-20(22)8-10-26(48-34)18-12-24(38)36(46-6)30(14-18)44-4/h11-16,25-26,37-40H,7-10H2,1-6H3 5-[8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-5-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol 662.68 75072287 BXGC0011173 5',8,8''-Trihydroxy-3',3''',4',4''',5''',7',7''-heptamethoxy-5,5''-biflavan C37H40O12 BXMDPVWZQNENII-UHFFFAOYSA-N COC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2C1=CC(OC)=C(O)C2=C1CCC(O2)C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C37H40O12/c1-41-27-16-22(20-8-10-25(48-34(20)32(27)39)18-12-24(38)36(46-6)29(13-18)43-3)23-17-28(42-2)33(40)35-21(23)9-11-26(49-35)19-14-30(44-4)37(47-7)31(15-19)45-5/h12-17,25-26,38-40H,8-11H2,1-7H3 2-(3-hydroxy-4,5-dimethoxyphenyl)-5-[8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol 676.71 75072286 BXGC0011174 3,5,7-Trihydroxy-4',6-dimethoxyflavanone C17H16O7 MEROIHPPFMVPPD-UHFFFAOYSA-N COC1=CC=C(C=C1)C1OC2=C(C(=O)C1O)C(O)=C(OC)C(O)=C2 InChI=1S/C17H16O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,15-16,18,20-21H,1-2H3 3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 332.3 131752792 BXGC0011175 3',8-Dihydroxy-4',5',7-trimethoxyflavone C18H16O7 RHXKHTYRDAJUEZ-UHFFFAOYSA-N COC1=CC(=CC(O)=C1OC)C1=CC(=O)C2=C(O1)C(O)=C(OC)C=C2 InChI=1S/C18H16O7/c1-22-13-5-4-10-11(19)8-14(25-17(10)16(13)21)9-6-12(20)18(24-3)15(7-9)23-2/h4-8,20-21H,1-3H3 8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-4H-chromen-4-one 344.32 44257590 CHEMBL464701 BXGC0011176 3'-Hydroxy-4',5',7,8-tetramethoxyflavone C19H18O7 LCFAQXHDTREUOX-UHFFFAOYSA-N COC1=CC(=CC(O)=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2 InChI=1S/C19H18O7/c1-22-14-6-5-11-12(20)9-15(26-17(11)19(14)25-4)10-7-13(21)18(24-3)16(8-10)23-2/h5-9,21H,1-4H3 2-(3-hydroxy-4,5-dimethoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one 358.34 44257591 CHEMBL465256 BXGC0011177 3',4',5',7,8-Pentamethoxyflavone C20H20O7 IQXUAKMLDBLFJK-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2 InChI=1S/C20H20O7/c1-22-14-7-6-12-13(21)10-15(27-18(12)20(14)26-5)11-8-16(23-2)19(25-4)17(9-11)24-3/h6-10H,1-5H3 7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one 372.37 24750458 50025478 CHEMBL465255 BXGC0011178 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one C11H10O3 CRNGFKXWIYTEPH-UHFFFAOYSA-N CC1=CC(=O)C2=C(O1)C=C(O)C=C2C InChI=1S/C11H10O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3-5,12H,1-2H3 7-hydroxy-2,5-dimethyl-4H-chromen-4-one 190.2 5316891 CHEMBL509319 BXGC0011179 Pentyl formate C6H12O2 DIQMPQMYFZXDAX-UHFFFAOYSA-N CCCCCOC=O InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3 pentyl formate 116.16 12529 BXGC0011180 Pentyl benzoate C12H16O2 QKNZNUNCDJZTCH-UHFFFAOYSA-N CCCCCOC(=O)C1=CC=CC=C1 InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 pentyl benzoate 192.25 16296 BXGC0011181 1,2,3-Trimethoxy-5-methylbenzene C10H14O3 KCIZTNZGSBSSRM-UHFFFAOYSA-N COC1=CC(C)=CC(OC)=C1OC InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3 1,2,3-trimethoxy-5-methylbenzene 182.22 80922 50008538 CHEMBL156710 BXGC0011182 xi-5-Hydroxydecanoic acid C10H20O3 LMHJFKYQYDSOQO-UHFFFAOYSA-N CCCCCC(O)CCCC(O)=O InChI=1S/C10H20O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13) 5-hydroxydecanoic acid 188.26 1825 CHEMBL1373782 BXGC0011183 xi-2,5-Dihydro-2,4-dimethylthiazole C5H9NS PLOCKLWJINZHTI-UHFFFAOYSA-N CC1SCC(C)=N1 InChI=1S/C5H9NS/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3 2,4-dimethyl-2,5-dihydro-1,3-thiazole 115.2 108501 BXGC0011184 Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine C8H17NS2 NOOYZCFJVKLILW-UHFFFAOYSA-N CC(C)C1NC(C)SC(C)S1 InChI=1S/C8H17NS2/c1-5(2)8-9-6(3)10-7(4)11-8/h5-9H,1-4H3 2,4-dimethyl-6-(propan-2-yl)-1,3,5-dithiazinane 191.36 529052 BXGC0011185 Dihydro-4,6-dimethyl-2-(1-methylethyl)-4H-1,3,5-dithiazine C8H17NS2 ZNOHVVXGIQIPAU-UHFFFAOYSA-N CC(C)C1SC(C)NC(C)S1 InChI=1S/C8H17NS2/c1-5(2)8-10-6(3)9-7(4)11-8/h5-9H,1-4H3 4,6-dimethyl-2-(propan-2-yl)-1,3,5-dithiazinane 191.36 529055 BXGC0011186 Dihydro-2,4-dimethyl-6-(2-methylpropyl)-4H-1,3,5-dithiazine C9H19NS2 TWYULKMKVIUSSQ-UHFFFAOYSA-N CC(C)CC1NC(C)SC(C)S1 InChI=1S/C9H19NS2/c1-6(2)5-9-10-7(3)11-8(4)12-9/h6-10H,5H2,1-4H3 2,4-dimethyl-6-(2-methylpropyl)-1,3,5-dithiazinane 205.38 71587382 BXGC0011187 Dihydro-4,6-dimethyl-2-(2-methylpropyl)-4H-1,3,5-dithiazine C9H19NS2 FVPPILNIVWRBNY-UHFFFAOYSA-N CC(C)CC1SC(C)NC(C)S1 InChI=1S/C9H19NS2/c1-6(2)5-9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3 4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane 205.38 529056 BXGC0011188 Dihydro-2,4-dimethyl-6-(1-methylpropyl)-4H-1,3,5-dithiazine C9H19NS2 WONMKWKUDGYZEA-UHFFFAOYSA-N CCC(C)C1NC(C)SC(C)S1 InChI=1S/C9H19NS2/c1-5-6(2)9-10-7(3)11-8(4)12-9/h6-10H,5H2,1-4H3 4-(butan-2-yl)-2,6-dimethyl-1,3,5-dithiazinane 205.38 88623012 BXGC0011189 Dihydro-4,6-dimethyl-2-(1-methylpropyl)-4H-1,3,5-dithiazine C9H19NS2 BLDFHTPIEUHZJY-UHFFFAOYSA-N CCC(C)C1SC(C)NC(C)S1 InChI=1S/C9H19NS2/c1-5-6(2)9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3 2-(butan-2-yl)-4,6-dimethyl-1,3,5-dithiazinane 205.38 88622901 BXGC0011190 3,5,5-Trimethyl-3-cyclohexen-1-one C9H14O LKOKKQDYMZUSCG-UHFFFAOYSA-N CC1=CC(C)(C)CC(=O)C1 InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h5H,4,6H2,1-3H3 3,5,5-trimethylcyclohex-3-en-1-one 138.21 10108 BXGC0011191 2,5-Heptadien-1-ol C7H12O ZKKRKBOEKNOTPX-NDEAWQBTSA-N C\C=C/C\C=C\CO InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3/b3-2-,6-5+ (2E,5Z)-hepta-2,5-dien-1-ol 112.17 131752794 BXGC0011192 2-Isopropyl-3-methoxypyrazine C8H12N2O NTOPKICPEQUPPH-UHFFFAOYSA-N COC1=NC=CN=C1C(C)C InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 2-methoxy-3-(propan-2-yl)pyrazine 152.19 33166 DB01760 IPZ CHEMBL96852 BXGC0011193 Lavandulifolioside C34H44O19 UDHCHDJLZGYDDM-DAXSKMNVSA-N CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4- 4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate 756.7 131752795 BXGC0011194 Leonoside A C35H46O19 ZPJGTPAAEPXBQT-YVMONPNESA-N COC1=C(O)C=CC(\C=C/C(=O)OC2C(CO)OC(OCCC3=CC(O)=C(O)C=C3)C(O)C2OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)=C1 InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5- 4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 770.73 131752796 BXGC0011195 Leonoside B C36H48O19 ZIPURHYPGUGDEP-TWGQIWQCSA-N COC1=C(O)C=C(CCOC2OC(CO)C(OC(=O)\C=C/C3=CC(OC)=C(O)C=C3)C(OC3OC(C)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)C=C1 InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6- 4-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.75 131752797 BXGC0011196 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone C18H16O8 CZPFBNZMODZHIK-UHFFFAOYSA-N COC1=C(O)C(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1 InChI=1S/C18H16O8/c1-23-9-5-4-8(6-10(9)24-2)18-17(22)16(21)13-11(26-18)7-12(25-3)14(19)15(13)20/h4-7,19-20,22H,1-3H3 2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxy-4H-chromen-4-one 360.31 5322091 BXGC0011197 1-Propene-1-thiol C3H6S RIZGKEIRSQLIBK-NSCUHMNNSA-N C\C=C\S InChI=1S/C3H6S/c1-2-3-4/h2-4H,1H3/b3-2+ (1E)-prop-1-ene-1-thiol 74.15 5366351 BXGC0011198 2-Methyl-1-propenethiol C5H10S JNZXLHOIKNISCY-SNAWJCMRSA-N CC\C(C)=C\S InChI=1S/C5H10S/c1-3-5(2)4-6/h4,6H,3H2,1-2H3/b5-4+ (1E)-2-methylbut-1-ene-1-thiol 102.2 19883177 BXGC0011199 6,11-Dihydroxy-3-methyl-3-(4-methyl-3-pentenyl)-3H,7H-pyrano[2,3-c]xanthen-7-one C23H22O5 LVANTWLBTIEHSX-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C(O)=C2)C(=O)C2=C(O1)C(O)=CC=C2 InChI=1S/C23H22O5/c1-13(2)6-5-10-23(3)11-9-14-18(28-23)12-17(25)19-20(26)15-7-4-8-16(24)21(15)27-22(14)19/h4,6-9,11-12,24-25H,5,10H2,1-3H3 6,11-dihydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2,10-dihydro-1,5-dioxatetraphen-10-one 378.42 5465516 CHEMBL479289 BXGC0011200 (E)-4-(3,7-Dimethyl-2,6-octadienyl)-1,3,5-trihydroxyxanthone C23H24O5 PCKHKINJZFNYEO-UVTDQMKNSA-N CC(C)=CCC\C(C)=C/CC1=C2OC3=C(C=CC=C3O)C(=O)C2=C(O)C=C1O InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19(26)20-21(27)16-8-5-9-17(24)22(16)28-23(15)20/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10- 4-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,5-trihydroxy-9H-xanthen-9-one 380.43 44396085 50155422 CHEMBL187247 BXGC0011201 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol C13H20O5 WAPGRPJEBCULTQ-UHFFFAOYSA-N COC1=CC(CCCO)=CC=C1OC(CO)CO InChI=1S/C13H20O5/c1-17-13-7-10(3-2-6-14)4-5-12(13)18-11(8-15)9-16/h4-5,7,11,14-16H,2-3,6,8-9H2,1H3 2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol 256.29 10264377 BXGC0011202 2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-glucoside C19H30O10 LRRKTNFBBSNZEN-UHFFFAOYSA-N COC1=C(OC(CO)COC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1 InChI=1S/C19H30O10/c1-26-14-7-11(3-2-6-20)4-5-13(14)28-12(8-21)10-27-19-18(25)17(24)16(23)15(9-22)29-19/h4-5,7,12,15-25H,2-3,6,8-10H2,1H3 2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 418.44 131752798 BXGC0011203 1,4,5-Trihydroxy-3-prenylxanthone C18H16O5 BRVVGOBMRRGKCK-UHFFFAOYSA-N CC(C)=CCC1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3 InChI=1S/C18H16O5/c1-9(2)6-7-10-8-13(20)14-16(22)11-4-3-5-12(19)17(11)23-18(14)15(10)21/h3-6,8,19-21H,7H2,1-2H3 1,4,5-trihydroxy-3-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 312.32 15127377 50155430 CHEMBL188061 BXGC0011204 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione C21H22O7 NKDVMZOMVJQUDC-UTCJRWHESA-N COC1=C(O)C=CC(\C=C/C(=O)CC(=O)CC(O)C2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C21H22O7/c1-27-20-9-13(4-7-17(20)24)3-6-15(22)11-16(23)12-19(26)14-5-8-18(25)21(10-14)28-2/h3-10,19,24-26H,11-12H2,1-2H3/b6-3- (1Z)-7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione 386.4 131752799 BXGC0011205 Osmorhizole C11H14O2 HZLYHZSHPUFYAR-UHFFFAOYSA-N COC1=CC(OC)=C(CC=C)C=C1 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)8-11(9)13-3/h4,6-8H,1,5H2,2-3H3 2,4-dimethoxy-1-(prop-2-en-1-yl)benzene 178.23 3083821 192758 BXGC0011206 6,11-Dihydroxy-2,2-dimethylpyrano[3,2-c]xanthen-7(2H)-one C18H14O5 FPDAJKRMMGCXCC-UHFFFAOYSA-N CC1(C)OC2=C3OC4=C(C=CC=C4O)C(=O)C3=C(O)C=C2C=C1 InChI=1S/C18H14O5/c1-18(2)7-6-9-8-12(20)13-14(21)10-4-3-5-11(19)16(10)22-17(13)15(9)23-18/h3-8,19-20H,1-2H3 6,11-dihydroxy-2,2-dimethyl-2,7-dihydro-1,12-dioxatetraphen-7-one 310.3 15127378 BXGC0011207 (R)-Bitalin A C13H14O3 JRWKMIYLVXKKAN-UHFFFAOYSA-N CC(=O)C1=CC2=C(OC(C2)C(=C)CO)C=C1 InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3 1-[2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethan-1-one 218.25 12414277 CHEMBL1398604 BXGC0011208 1,2-Dimethoxy-4-vinylbenzene C10H12O2 NJXYTXADXSRFTJ-UHFFFAOYSA-N COC1=C(OC)C=C(C=C)C=C1 InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3 4-ethenyl-1,2-dimethoxybenzene 164.2 61400 BXGC0011209 Calcium galactarate C6H8CaO8 UGZVNIRNPPEDHM-UHFFFAOYSA-L [Ca++].[H]C(O)(C([O-])=O)C([H])(O)C([H])(O)C([H])(O)C([O-])=O InChI=1S/C6H10O8.Ca/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;/h1-4,7-10H,(H,11,12)(H,13,14);/q;+2/p-2 calcium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate 248.2 22036 BXGC0011210 Azacridone A C18H16N2O3 GSYTWFSUSXURDO-UHFFFAOYSA-N CN1C2=CN=CC=C2C(=O)C2=C1C1=C(OC(C)(C)C=C1)C=C2O InChI=1S/C18H16N2O3/c1-18(2)6-4-11-14(23-18)8-13(21)15-16(11)20(3)12-9-19-7-5-10(12)17(15)22/h4-9,21H,1-3H3 11-hydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5,7-diazatetraphen-10-one 308.33 10357912 BXGC0011211 Zanthosimuline C20H23NO2 VMCDFWKTDCXEJZ-UHFFFAOYSA-N CN1C(=O)C2=C(OC(C)(CCC=C(C)C)C=C2)C2=CC=CC=C12 InChI=1S/C20H23NO2/c1-14(2)8-7-12-20(3)13-11-16-18(23-20)15-9-5-6-10-17(15)21(4)19(16)22/h5-6,8-11,13H,7,12H2,1-4H3 2,6-dimethyl-2-(4-methylpent-3-en-1-yl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one 309.4 5315426 BXGC0011212 Huajiaosimuline C20H23NO3 NYATVLNHGXEKDI-UHFFFAOYSA-N CC(C)C(=O)CCC1(C)OC2=C(C=C1)C(=O)N(C)C1=CC=CC=C21 InChI=1S/C20H23NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13H,10,12H2,1-4H3 2,6-dimethyl-2-(4-methyl-3-oxopentyl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one 325.4 5318093 BXGC0011213 Grossamide C36H36N2O8 DROXVBRNXCRUHP-VGOFMYFVSA-N COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1OC(C2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1 InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+ 2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide 624.68 5322012 BXGC0011214 Hesperetin 7-(2,6-dirhamnosylglucoside) C34H44O19 LMWHBZYEUQWDBE-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C34H44O19/c1-11-23(38)26(41)29(44)32(48-11)47-10-21-25(40)28(43)31(53-33-30(45)27(42)24(39)12(2)49-33)34(52-21)50-14-7-16(36)22-17(37)9-19(51-20(22)8-14)13-4-5-18(46-3)15(35)6-13/h4-8,11-12,19,21,23-36,38-45H,9-10H2,1-3H3 7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 756.7 74819396 BXGC0011215 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[3,4-dihydroxycinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside C42H47O23 VYJJDFOUGLIVBC-UHFFFAOYSA-O OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC2OC2=CC3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-3-5-18(45)6-4-17)61-42-39(65-41-37(57)34(54)31(51)27(14-44)63-41)35(55)32(52)28(64-42)15-58-29(49)8-2-16-1-7-21(47)22(48)9-16/h1-12,26-28,30-37,39-44,50-5 3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 919.81 BXGC0011216 Ginsenoyne J C17H26O AZYMFOSYSFSUMW-QLJIQFCGSA-N CCCCCCC\C=C\CC#C\C=C\C(O)C=C InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,15-18H,2-3,5-9,12H2,1H3/b11-10+,16-15+ (4E,9E)-heptadeca-1,4,9-trien-6-yn-3-ol 246.39 131752800 BXGC0011217 Ginsenoyne I C17H26O2 AOXSLJSDFVRCQA-XFXZXTDPSA-N CCCCCCCC1OC1CC#C\C=C/C(O)C=C InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3/b12-9- (4Z)-8-(3-heptyloxiran-2-yl)octa-1,4-dien-6-yn-3-ol 262.39 131752801 BXGC0011218 Ginsenoyne K C17H24O3 SYNBBWLEYQBFQT-NTCAYCPXSA-N CCCCCCCC(OO)\C=C\C#CC#CC(O)C=C InChI=1S/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+ (8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol 276.37 15736266 BXGC0011219 2,4-Dimethyldodecane C14H30 AFELDWXNIFIYOC-UHFFFAOYSA-N CCCCCCCCC(C)CC(C)C InChI=1S/C14H30/c1-5-6-7-8-9-10-11-14(4)12-13(2)3/h13-14H,5-12H2,1-4H3 2,4-dimethyldodecane 198.39 521960 BXGC0011220 3-Pentadecenal C15H28O CLUQHDODXPPERO-OUKQBFOZSA-N CCCCCCCCCCC\C=C\CC=O InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h12-13,15H,2-11,14H2,1H3/b13-12+ (3E)-pentadec-3-enal 224.38 15138499 BXGC0011221 Gallocatechin-(4alpha->8)-gallocatechin-(4alpha->8)-gallocatechin C45H38O21 NVTLDVSBUJGIAD-QHBXHTPSSA-N O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3[C@H]1[C@H](O)[C@H](OC3=C1C(O)=CC(O)=C3)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O InChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35 (2R,3S,4R)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-tr 914.77 71664720 BXGC0011222 Simulanoquinoline C37H34N2O7 NUVWARFQHKLGOS-UHFFFAOYSA-N COC1=CC=CC2=C1N(C)C(=O)C1=C2OC(C)(CC2N(C)C3=C(C=CC4=CC5=C(OCO5)C=C34)C3=C2C(OC)=C(OC)C=C3)C=C1 InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3 2-({17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}methyl)-7-methoxy-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one 618.68 5321314 CHEMBL504077 BXGC0011223 Schinifoline C15H15NO2 KOFVUVJGUULEKJ-CMDGGOBGSA-N COC1=C(\C=C\C(C)=C)C(=O)NC2=C1C=CC=C2 InChI=1S/C15H15NO2/c1-10(2)8-9-12-14(18-3)11-6-4-5-7-13(11)16-15(12)17/h4-9H,1H2,2-3H3,(H,16,17)/b9-8+ 4-methoxy-3-[(1E)-3-methylbuta-1,3-dien-1-yl]-1,2-dihydroquinolin-2-one 241.29 131752802 BXGC0011224 N-Methylschinifoline C16H17NO2 KUJRJLUCKWRGPV-MDZDMXLPSA-N COC1=C(\C=C\C(C)=C)C(=O)N(C)C2=CC=CC=C12 InChI=1S/C16H17NO2/c1-11(2)9-10-13-15(19-4)12-7-5-6-8-14(12)17(3)16(13)18/h5-10H,1H2,2-4H3/b10-9+ 4-methoxy-1-methyl-3-[(1E)-3-methylbuta-1,3-dien-1-yl]-1,2-dihydroquinolin-2-one 255.31 101652163 BXGC0011225 Pummeline C15H13NO4 ULFQWNWPHHCZAJ-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1)N2C InChI=1S/C15H13NO4/c1-16-11-5-8(17)3-4-10(11)15(19)14-12(16)6-9(20-2)7-13(14)18/h3-7,17-18H,1-2H3 1,6-dihydroxy-3-methoxy-10-methyl-9,10-dihydroacridin-9-one 271.27 10468408 BXGC0011226 Neoacrimarine A C40H43NO9 MHPPNTXKFWUDIA-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)=C(OC)C=C1O InChI=1S/C40H43NO9/c1-12-38(3,4)22-16-20-33(44)27-21(18-40(7,8)50-36(27)29(39(5,6)13-2)34(20)49-37(22)45)26-25(47-10)17-23(42)28-31(26)41-30-19(32(28)43)14-15-24(46-9)35(30)48-11/h12-17,21,42,44H,1-2,18H2,3-11H3,(H,41,43) 1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one 681.77 131752804 BXGC0011227 Neoacrimarine B C39H41NO9 LOTKMARBSZKWMQ-UHFFFAOYSA-N COC1=C(C2CC(C)(C)OC3=C2C(O)=C2C=C(C(=O)OC2=C3C(C)(C)C=C)C(C)(C)C=C)C2=C(C(O)=C1)C(=O)C1=C(N2)C(OC)=C(O)C=C1 InChI=1S/C39H41NO9/c1-11-37(3,4)21-15-19-32(44)26-20(17-39(7,8)49-35(26)28(38(5,6)12-2)33(19)48-36(21)45)25-24(46-9)16-23(42)27-30(25)40-29-18(31(27)43)13-14-22(41)34(29)47-10/h11-16,20,41-42,44H,1-2,17H2,3-10H3,(H,40,43) 1,6-dihydroxy-4-[9-hydroxy-5,5-dimethyl-2,12-bis(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5-dimethoxy-9,10-dihydroacridin-9-one 667.74 102277789 BXGC0011228 Acrimarine J C35H33NO8 ZWXOIPZATSFFPY-UHFFFAOYSA-N COC1=C(C=C2C=CC(=O)OC2=C1)C(C=C(C)C)C1=C(O)C2=C(N(C)C3=C(C=CC(O)=C3OC)C2=O)C2=C1OC(C)(C)C=C2 InChI=1S/C35H33NO8/c1-17(2)14-22(21-15-18-8-11-26(38)43-24(18)16-25(21)41-6)27-32(40)28-29(20-12-13-35(3,4)44-33(20)27)36(5)30-19(31(28)39)9-10-23(37)34(30)42-7/h8-16,22,37,40H,1-7H3 7,11-dihydroxy-6-methoxy-12-[1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbut-2-en-1-yl]-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one 595.64 131752805 BXGC0011229 Acrimarine I C34H31NO7 GSUYTELQWICLMF-UHFFFAOYSA-N COC1=C(C=C2C=CC(=O)OC2=C1)C(C=C(C)C)C1=C(O)C2=C(N(C)C3=C(C=CC=C3O)C2=O)C2=C1OC(C)(C)C=C2 InChI=1S/C34H31NO7/c1-17(2)14-22(21-15-18-10-11-26(37)41-24(18)16-25(21)40-6)27-32(39)28-30(20-12-13-34(3,4)42-33(20)27)35(5)29-19(31(28)38)8-7-9-23(29)36/h7-16,22,36,39H,1-6H3 6,11-dihydroxy-12-[1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbut-2-en-1-yl]-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one 565.61 102145465 BXGC0011230 Columbaridione C20H24O5 ZGIOOTXNBWWRKD-UHFFFAOYSA-N CC(C)C1=C(O)C(=O)C2=C(C3CC4C(C)(C)CCCC24C(=O)O3)C1=O InChI=1S/C20H24O5/c1-9(2)12-15(21)13-10-8-11-19(3,4)6-5-7-20(11,18(24)25-10)14(13)17(23)16(12)22/h9-11,22H,5-8H2,1-4H3 4-hydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.01,1?.02,?]hexadeca-2(7),4-diene-3,6,15-trione 344.4 BXGC0011231 Erinacine C C25H38O6 DMPGFSQMXITJPT-UHFFFAOYSA-N CC(C)C1=C2C3CC=C(CO)C4OC5C(O)C(O)COC5OC4C3(C)CCC2(C)CC1 InChI=1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3 13-(hydroxymethyl)-2,5-dimethyl-8-(propan-2-yl)-15,20,22-trioxapentacyclo[12.8.0.02,1?.0?,?.01?,21]docosa-8,12-diene-17,18-diol 434.57 15235994 BXGC0011232 Erinacine B C25H36O6 BEECYWPPXWUPIT-UHFFFAOYSA-N CC(C)C1=C2C3CC=C(C=O)C4OC5C(O)C(O)COC5OC4C3(C)CCC2(C)CC1 InChI=1S/C25H36O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,11,13,16-17,19-23,27-28H,6-10,12H2,1-4H3 17,18-dihydroxy-2,5-dimethyl-8-(propan-2-yl)-15,20,22-trioxapentacyclo[12.8.0.02,1?.0?,?.01?,21]docosa-8,12-diene-13-carbaldehyde 432.55 9824135 BXGC0011233 16beta-Hydroxystellatogenin C30H48O5 TUGGKIJIUJBTCO-UHFFFAOYSA-N CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2 InChI=1S/C30H48O5/c1-25(2)18-10-13-28(6)19(27(18,5)12-11-20(25)31)9-8-16-22-23(26(3,4)34)17-14-30(22,24(33)35-17)21(32)15-29(16,28)7/h16-23,31-32,34H,8-15H2,1-7H3 2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.01,1?.0?,1?.0?,1?.0?,13]tricosan-22-one 488.7 131752807 BXGC0011234 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-b-D-glucosyl ester C40H64O15 JPXWUHUTNQDPDE-ZCXUNETKSA-N CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C40H64O15/c1-17(18(2)36(51)55-38-35(50)33(48)31(46)28(16-42)54-38)12-26(43)19(3)23-8-9-24-22-7-6-20-13-21(52-37-34(49)32(47)30(45)27(15-41)53-37)14-29(44)40(20,5)25(22)10-11-39(23,24)4/h6,19,21-35,37-38,41-50H,7-16H2,1-5H3/b18-17- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)-2,3-dimethylhept-2-enoate 784.93 131752809 BXGC0011235 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-b-D-glucosyl] ester C46H74O20 SLKLMANSFWXKFP-HNENSFHCSA-N CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C46H74O20/c1-18(19(2)41(60)66-44-40(37(57)34(54)30(17-49)64-44)65-43-39(59)36(56)33(53)29(16-48)63-43)12-27(50)20(3)24-8-9-25-23-7-6-21-13-22(61-42-38(58)35(55)32(52)28(15-47)62-42)14-31(51)46(21,5)26(23)10-11-45(24,25)4/h6,20,22-40,42-44,47-59H, 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)-2,3-dimethylhept- 947.07 131752810 BXGC0011236 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester C48H76O21 CBKQGELSNULPLY-VXPUYCOJSA-N CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C48H76O21/c1-19(20(2)43(62)69-46-42(39(59)36(56)32(67-46)18-63-22(4)51)68-45-41(61)38(58)35(55)31(17-50)66-45)13-29(52)21(3)26-9-10-27-25-8-7-23-14-24(64-44-40(60)37(57)34(54)30(16-49)65-44)15-33(53)48(23,6)28(25)11-12-47(26,27)5/h7,21,24-42,44-4 6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)-2,3-dimethylh 989.1 131752811 BXGC0011237 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester C54H86O26 TWYKVNVZQJGURA-MRCUWXFGSA-N CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H86O26/c1-20(13-30(59)22(3)27-9-10-28-26-8-7-24-14-25(73-49-43(68)39(64)36(61)31(16-55)74-49)15-35(60)54(24,6)29(26)11-12-53(27,28)5)21(2)48(71)80-52-47(41(66)38(63)34(77-52)19-72-23(4)58)79-51-45(70)42(67)46(33(18-57)76-51)78-50-44(69)40(65)3 6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8. 1151.25 131752812 BXGC0011238 1alpha,3beta,22R-Trihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester C56H88O27 HVFSJXUIRWUHRG-DQRAZIAOSA-N CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C56H88O27/c1-21(14-32(61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6)22(2)50(73)83-54-49(43(68)40(65)35(79-54)19-74-24(4)59)82-53-47(72)44(69)48(36(80-53)20-75-25(5)60)81-52-46(7 6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-hydroxy-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracycl 1193.28 131752813 BXGC0011239 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester C56H88O27 VGFQIQCRTFAIEC-DQRAZIAOSA-N CC(C(C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC(C)=O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C56H88O27/c1-21(22(2)50(73)83-54-49(43(68)40(65)36(80-54)20-74-24(4)60)82-53-47(72)44(69)48(35(19-59)79-53)81-52-46(71)42(67)39(64)34(18-58)78-52)14-32(75-25(5)61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56 6-[(acetyloxy)methyl]-3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracycl 1193.28 131752814 BXGC0011240 22R-Acetoxy-1alpha,3beta-dihydroxyergosta-5,24E-dien-26-oic acid 3-O-b-D-glucoside 26-O-[b-D-glucosyl-(1->4)-6-acetyl-b-D-glucosyl-(1->2)-6-acetyl-b-D-glucosyl] ester C58H90O28 WROICLPHNFHHKX-FCQUAONHSA-N CC(C(C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(COC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)OC(C)=O)C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C58H90O28/c1-22(15-34(78-27(6)63)24(3)31-11-12-32-30-10-9-28-16-29(79-53-47(72)43(68)40(65)35(18-59)80-53)17-39(64)58(28,8)33(30)13-14-57(31,32)7)23(2)52(75)86-56-51(45(70)42(67)37(82-56)20-76-25(4)61)85-55-49(74)46(71)50(38(83-55)21-77-26(5)62)8 6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl (2Z)-5-(acetyloxy)-6-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetra 1235.32 131752815 BXGC0011241 26-Glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate C34H54O11 PKYGFGNTTYORCF-NXVVXOECSA-N CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C InChI=1S/C34H54O11/c1-15(16(2)31(43)45-32-30(42)29(41)28(40)25(14-35)44-32)10-23(37)17(3)21-8-9-22-20-7-6-18-11-19(36)12-26(39)34(18,5)27(20)24(38)13-33(21,22)4/h6,17,19-30,32,35-42H,7-14H2,1-5H3/b16-15- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{3,5,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl}hept-2-enoate 638.79 131752816 BXGC0011242 26-(2-Glucosyl-6-acetylglucosyl]-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate C42H66O17 CRRPFFTZRFACDM-ZCXUNETKSA-N CC(C(O)C\C(C)=C(\C)C(=O)OC1OC(COC(C)=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C InChI=1S/C42H66O17/c1-17(11-26(46)19(3)24-9-10-25-23-8-7-21-12-22(45)13-30(48)42(21,6)31(23)27(47)14-41(24,25)5)18(2)38(54)59-40-37(35(52)33(50)29(57-40)16-55-20(4)44)58-39-36(53)34(51)32(49)28(15-43)56-39/h7,19,22-37,39-40,43,45-53H,8-16H2,1-6H3/b18-17- 6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (2Z)-5-hydroxy-2,3-dimethyl-6-{3,5,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl}hept-2-enoate 842.96 131752817 BXGC0011243 (S)-2,3-Dihydro-7-hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid C12H12O5 MONKQYHCNQSQHL-UHFFFAOYSA-N CC1CC(=O)C2=C(O1)C=C(O)C=C2CC(O)=O InChI=1S/C12H12O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h3,5-6,13H,2,4H2,1H3,(H,15,16) 2-(7-hydroxy-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl)acetic acid 236.22 591742 BXGC0011244 7-Hydroxy-2-methyl-4-oxo-4H-1-benzopyran-5-acetic acid C12H10O5 AWGUDSPRBOCEJK-UHFFFAOYSA-N CC1=CC(=O)C2=C(O1)C=C(O)C=C2CC(O)=O InChI=1S/C12H10O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h2-3,5,13H,4H2,1H3,(H,15,16) 2-(7-hydroxy-2-methyl-4-oxo-4H-chromen-5-yl)acetic acid 234.2 14429402 BXGC0011245 (3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol C32H54O RFLJAFOWXRXKGY-RMORIDSASA-N C\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C)C(C)C InChI=1S/C32H54O/c1-10-23(21(2)3)12-11-22(4)24-15-19-32(9)26-13-14-27-29(5,6)28(33)17-18-30(27,7)25(26)16-20-31(24,32)8/h10,16,21-22,24,26-28,33H,11-15,17-20H2,1-9H3/b23-10- 2,6,6,11,15-pentamethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-en-5-ol 454.77 131752818 BXGC0011246 28-Hydroxymangiferonic acid C30H46O4 JRQCOSMCTGXCGO-ZBKNUEDVSA-N CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)CO InChI=1S/C30H46O4/c1-19(7-6-8-20(2)25(33)34)21-11-13-28(5)23-10-9-22-26(3,18-31)24(32)12-14-29(22)17-30(23,29)16-15-27(21,28)4/h8,19,21-23,31H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8- (2Z)-6-[7-(hydroxymethyl)-7,12,16-trimethyl-6-oxopentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-15-yl]-2-methylhept-2-enoic acid 470.68 131752819 BXGC0011247 Ginsenoside A1 C42H72O14 JBGYSAVRIDZNKA-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C3(C)CCC(O3)C(C)(C)O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3 2-{[2-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 801.01 3841360 BXGC0011248 Majonoside R1 C42H72O15 TVWNWTCNFUZDDJ-UHFFFAOYSA-N CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3 2-{[2-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 817.01 73818237 BXGC0011249 Majonoside R2 C41H70O14 UGMDQWNVJMIQKD-UHFFFAOYSA-N CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3 2-{[2-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol 786.99 73157192 BXGC0011250 Safficinolide C20H24O5 VBEKTSBYXBBXEO-UHFFFAOYSA-N CC(C)C1=C(O)C2=C(C(C=O)=C1)C1(CCCC(C)(C)C1C(=O)O2)C=O InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)14-16(15(13)23)25-18(24)17-19(3,4)6-5-7-20(14,17)10-22/h8-11,17,23H,5-7H2,1-4H3 4-hydroxy-7,7-dimethyl-6-oxo-3-(propan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-1,10a-dicarbaldehyde 344.4 85152699 BXGC0011251 Chamomillol C15H26O MUROKQYXIPVTGD-QPSCCSFWSA-N [H][C@@]12CCC(C)=C[C@]1([H])[C@](O)(CC[C@H]2C)C(C)C InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1 (1S,4R,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-ol 222.37 102095305 BXGC0011252 Butyl phenylacetate C12H16O2 LDOXTQYWWYXYSQ-UHFFFAOYSA-N CCCCOC(=O)CC1=CC=CC=C1 InChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3 butyl 2-phenylacetate 192.25 31210 BXGC0011253 2-Phenylethyl formate C9H10O2 IKDIJXDZEYHZSD-UHFFFAOYSA-N O=COCCC1=CC=CC=C1 InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2 2-phenylethyl formate 150.17 7711 BXGC0011254 Isopropyl hexanoate C9H18O2 JSHDAORXSNJOBA-UHFFFAOYSA-N CCCCCC(=O)OC(C)C InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3 propan-2-yl hexanoate 158.24 16832 BXGC0011255 Hexyl benzoate C13H18O2 UUGLJVMIFJNVFH-UHFFFAOYSA-N CCCCCCOC(=O)C1=CC=CC=C1 InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 hexyl benzoate 206.28 23235 CHEMBL2260717 BXGC0011256 Theogallinin C36H32O21 QULCNHZMLDVYJM-UHFFFAOYSA-N OC1CC(O)(CC(C1O)C(=O)OC1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1C1OC2=C(CC1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C(O)=O InChI=1S/C36H32O21/c37-11-3-15(38)12-6-23(57-33(50)10-1-16(39)27(45)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-22(7-19(42)29(47)31(25)49)56-34(51)14-8-36(54,35(52)53)9-20(43)26(14)44/h1-5,7,14,20,23,26,32,37-49,54H,6,8-9H2,(H,52,53) 3-(2-{6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-3,4,5-trihydroxyphenoxycarbonyl)-1,4,5-trihydroxycyclohexane-1-carboxylic acid 800.63 131752820 BXGC0011257 Dictyoquinazol A C17H16N2O4 SHUSJJZZTZAKPD-UHFFFAOYSA-N COC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO InChI=1S/C17H16N2O4/c1-22-12-4-6-16(11(7-12)9-20)19-10-18-15-5-3-13(23-2)8-14(15)17(19)21/h3-8,10,20H,9H2,1-2H3 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-3,4-dihydroquinazolin-4-one 312.32 637050 CHEMBL464644 BXGC0011258 beta-Fructofuranosidase C5H10Br2O2 CHUGKEQJSLOLHL-UHFFFAOYSA-N OCC(CO)(CBr)CBr InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2 2,2-bis(bromomethyl)propane-1,3-diol 261.94 18692 CHEMBL1407005 BXGC0011259 Paraffin wax C10H13ClN2 STUSTWKEFDQFFZ-KPKJPENVSA-N [H]\C(=N/C1=CC=C(Cl)C=C1C)N(C)C InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+ (E)-N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide 196.68 CHEMBL2288609 BXGC0011260 Arabinogalactan C11H10O LUZDYPLAQQGJEA-UHFFFAOYSA-N COC1=CC2=C(C=CC=C2)C=C1 InChI=1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3 2-methoxynaphthalene 158.2 7119 50159258 CHEMBL195857 BXGC0011261 Dictyoquinazol B C18H20N2O4 ZPMNGXXERQAMJD-UHFFFAOYSA-N COC1=CC=C(N2CN(C=O)C3=CC=C(OC)C=C3C2)C(CO)=C1 InChI=1S/C18H20N2O4/c1-23-15-3-5-17-13(7-15)9-19(11-20(17)12-22)18-6-4-16(24-2)8-14(18)10-21/h3-8,12,21H,9-11H2,1-2H3 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde 328.36 10903565 CHEMBL465507 BXGC0011262 Dictyoquinazol C C18H18N2O5 RFAIUXGESYTSKG-UHFFFAOYSA-N COC1=CC2=C(C=C1)N(CN(C2=O)C1=CC=C(OC)C=C1CO)C=O InChI=1S/C18H18N2O5/c1-24-13-3-5-16(12(7-13)9-21)20-10-19(11-22)17-6-4-14(25-2)8-15(17)18(20)23/h3-8,11,21H,9-10H2,1-2H3 3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-4-oxo-1,2,3,4-tetrahydroquinazoline-1-carbaldehyde 342.35 11099949 CHEMBL465508 BXGC0011263 2-Methyl-3-(methylthio)pyrazine C6H8N2S PPPFFGVGWFKTHX-UHFFFAOYSA-N CSC1=C(C)N=CC=N1 InChI=1S/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3 2-methyl-3-(methylsulfanyl)pyrazine 140.21 76152 CHEMBL97593 BXGC0011264 Oxacyclotetradecan-2-one C13H24O2 IUDIJIVSWGWJNV-UHFFFAOYSA-N O=C1CCCCCCCCCCCCO1 InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2 1-oxacyclotetradecan-2-one 212.33 15596 BXGC0011265 1,2,3-Trithiane C3H6S3 BVOMRRWJQOJMPA-UHFFFAOYSA-N C1CSSSC1 InChI=1S/C3H6S3/c1-2-4-6-5-3-1/h1-3H2 1,2,3-trithiane 138.28 123186 BXGC0011266 Theaflavonin C43H36O24 LUYANQLLUZLLRS-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)C(O)C1O InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39 2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 936.73 131752821 BXGC0011267 Lucidal C30H46O3 PIOYBULRRJNPSG-DJKKODMXSA-N CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+ (2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal 454.68 131752822 BXGC0011268 Lucidadiol C30H48O3 AZPOACUDFJKUHJ-DJKKODMXSA-N CC(CC\C=C(/C)CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+ 5-hydroxy-14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-9-one 456.7 22723638 BXGC0011269 Ganoderic acid Z C30H48O3 KGELVXQPIUKGCO-JMIUGGIZSA-N CC(CC\C=C(\C)C(O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3 InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10- (2Z)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-1(10)-en-14-yl}-2-methylhept-2-enoic acid 456.7 131752823 BXGC0011270 1,2,4-Tris(methylene)cyclohexane C9H12 AMBNQWVPTPHADI-UHFFFAOYSA-N C=C1CCC(=C)C(=C)C1 InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h1-6H2 1,2,4-trimethylidenecyclohexane 120.19 570705 BXGC0011271 1,5-Dibutyl methyl hydroxycitrate C15H26O8 JRMBFEKUMNWOIE-UHFFFAOYSA-N CCCCOC(=O)CC(O)(C(O)C(=O)OCCCC)C(=O)OC InChI=1S/C15H26O8/c1-4-6-8-22-11(16)10-15(20,14(19)21-3)12(17)13(18)23-9-7-5-2/h12,17,20H,4-10H2,1-3H3 1,3-dibutyl 2-methyl 1,2-dihydroxypropane-1,2,3-tricarboxylate 334.36 9974117 BXGC0011272 Garcinia lactone dibutyl ester C14H22O7 TYDSJOYVIREIOH-UHFFFAOYSA-N CCCCOC(=O)CC1(O)C(OC1=O)C(=O)OCCCC InChI=1S/C14H22O7/c1-3-5-7-19-10(15)9-14(18)11(21-13(14)17)12(16)20-8-6-4-2/h11,18H,3-9H2,1-2H3 butyl 3-(2-butoxy-2-oxoethyl)-3-hydroxy-4-oxooxetane-2-carboxylate 302.32 85101044 BXGC0011273 3,5,7-Trihydroxy-4',8-dimethoxyflavanone C17H16O7 KALYBGCOEHEKGT-UHFFFAOYSA-N COC1=CC=C(C=C1)C1OC2=C(C(O)=CC(O)=C2OC)C(=O)C1O InChI=1S/C17H16O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,14-15,18-19,21H,1-2H3 3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 332.3 131836651 BXGC0011274 Perilloside B C16H24O7 CDSQRAACZGXZNE-UHFFFAOYSA-N CC(=C)C1CCC(=CC1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H24O7/c1-8(2)9-3-5-10(6-4-9)15(21)23-16-14(20)13(19)12(18)11(7-17)22-16/h5,9,11-14,16-20H,1,3-4,6-7H2,2H3 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate 328.36 73815069 BXGC0011275 Notoginsenoside R4 C59H100O27 IWDYQBDCEDNTDP-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81- 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-{[(3,4,5-tri 1241.41 131752824 BXGC0011276 Pseudoginsenoside Rc1 C50H84O19 LBEQBAUYSPUYAY-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)37(58)34(55)27(20-51)64-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)35(56)28(21-52)65-45)68-43-40(61)38(59)36(57)29(66-43)22-63-24(3)53/h11,25-45,51-52, {6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl ac 989.19 73818238 BXGC0011277 Saponin G C42H68O13 AIQVSZGMSMEENK-UHFFFAOYSA-N CC1OC(OC2(C)CC(OC34CC5(CO3)C(CCC3C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC53C)C24)C=C(C)C)C(O)C(O)C1O InChI=1S/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3 2-methyl-6-{[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?.01?,2?]tricosan-16-yl]oxy}oxane-3,4,5-triol 780.98 131752826 BXGC0011278 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] C28H34O16 CEJOKNKJINIMGF-UHFFFAOYSA-N COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C28H34O16/c1-39-16-5-11(6-17-20(16)14(33)7-15(41-17)10-2-3-12(31)13(32)4-10)40-27-25(38)23(36)26(19(9-30)43-27)44-28-24(37)22(35)21(34)18(8-29)42-28/h2-6,15,18-19,21-32,34-38H,7-9H2,1H3 7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 626.56 42608066 BXGC0011279 Isolariciresinol 4'-O-beta-D-glucoside C26H34O11 LLUBKLPJYIQJPI-UHFFFAOYSA-N COC1=C(O)C=C2C(C(CO)C(CO)CC2=C1)C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C26H34O11/c1-34-19-7-13-5-14(9-27)16(10-28)22(15(13)8-17(19)30)12-3-4-18(20(6-12)35-2)36-26-25(33)24(32)23(31)21(11-29)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3 2-{4-[7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 522.54 74407576 BXGC0011280 Isothymonin C18H16O8 CSDGLNFYKPCMSZ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC)C(OC)=C2O InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3 5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one 360.31 11726019 52759 CHEMBL463563 BXGC0011281 Agamanone C18H16O8 OPMVFPLFBRWXER-UHFFFAOYSA-N COC1=C2OCOC2=CC(=C1)C1CC(=O)C2=C(O1)C=C(O)C(OC)=C2O InChI=1S/C18H16O8/c1-22-13-3-8(4-14-18(13)25-7-24-14)11-5-9(19)15-12(26-11)6-10(20)17(23-2)16(15)21/h3-4,6,11,20-21H,5,7H2,1-2H3 5,7-dihydroxy-6-methoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one 360.31 42608105 BXGC0011282 7-(4-Hydroxycinnamoyl)astragalin C30H26O13 CAHLQXBTMALBQE-XCVCLJGOSA-N OCC1OC(OC2=C(OC3=CC(OC(=O)\C=C\C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+ 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 594.52 131752827 BXGC0011283 2''-(6-Acetylglucosyl)astragalin C29H32O17 CDTNLNYMZSMCGJ-UHFFFAOYSA-N CC(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C29H32O17/c1-10(31)41-9-17-20(36)22(38)24(40)28(44-17)46-27-23(39)19(35)16(8-30)43-29(27)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3 {6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 652.55 131752828 BXGC0011284 Kaempferol 3-O-glucosyl-(1->2)-rhamnoside C27H30O15 BCNBWICEIXAVQF-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C27H30O15/c1-9-17(32)21(36)25(42-26-22(37)20(35)18(33)15(8-28)40-26)27(38-9)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3 3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 594.52 74978069 BXGC0011285 Kaempferol 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside C42H46O22 IYWSDKILEAGLBX-NYYWCZLTSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C42H46O22/c1-16-28(48)34(54)39(42(58-16)63-38-31(51)27-22(46)12-20(45)13-23(27)60-37(38)18-5-7-19(44)8-6-18)64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-9-21(10-3-17)59-40-35(55)32(52)29(49)24(14-43)61-40/h2-13,16,24-25,28-30,32-36,39-4 {6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate 902.8 131752829 BXGC0011286 Kaempferol 7-(6''-p-coumaroylglucoside) C30H26O13 GVLNXQDHAFPPFW-XCVCLJGOSA-N OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C(O)C1O InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+ (6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 594.52 131752830 BXGC0011287 6-Hydroxykaempferol 3-glucoside C21H20O12 DIYGQKBUNSAYQA-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=C(C(O)=C(O)C(O)=C3)C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O12/c22-6-11-14(26)17(29)18(30)21(32-11)33-20-16(28)12-10(5-9(24)13(25)15(12)27)31-19(20)7-1-3-8(23)4-2-7/h1-5,11,14,17-18,21-27,29-30H,6H2 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 464.38 123245871 BXGC0011288 6-Hydroxykaempferol 3,6-diglucoside C27H30O17 GIHCVNUAKOTVCJ-UHFFFAOYSA-N OCC1OC(OC2=C(O)C3=C(OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C3=O)C=C2O)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-12-15(32)19(36)21(38)26(41-12)43-24-10(31)5-11-14(17(24)34)18(35)25(23(40-11)8-1-3-9(30)4-2-8)44-27-22(39)20(37)16(33)13(7-29)42-27/h1-5,12-13,15-16,19-22,26-34,36-39H,6-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 626.52 14375136 BXGC0011289 6-Hydroxykaempferol 3,6,7-triglucoside C33H40O22 ZYJKKAOXNQVUMQ-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O22/c34-6-13-17(38)22(43)25(46)31(51-13)50-12-5-11-16(20(41)29(12)54-32-26(47)23(44)18(39)14(7-35)52-32)21(42)30(28(49-11)9-1-3-10(37)4-2-9)55-33-27(48)24(45)19(40)15(8-36)53-33/h1-5,13-15,17-19,22-27,31-41,43-48H,6-8H2 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-tris({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 788.66 74978445 BXGC0011290 6-Hydroxykaempferol 3-rutinoside 6-glucoside C33H40O21 NEXCWFVNYYIZCR-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=C(OC5OC(CO)C(O)C(O)C5O)C(O)=C4)C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c1-9-17(37)22(42)25(45)31(49-9)48-8-15-19(39)24(44)27(47)33(52-15)54-30-21(41)16-13(50-28(30)10-2-4-11(35)5-3-10)6-12(36)29(20(16)40)53-32-26(46)23(43)18(38)14(7-34)51-32/h2-6,9,14-15,17-19,22-27,31-40,42-47H,7-8H2,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 772.66 74978444 BXGC0011291 3',7-Dimethoxy-4',5,8-trihydroxyflavone 8-glucoside C23H24O12 HAANPBPCWSXUMK-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(OC1OC(CO)C(O)C(O)C1O)=C(OC)C=C2O InChI=1S/C23H24O12/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(32-2)21(22(17)33-13)35-23-20(30)19(29)18(28)16(8-24)34-23/h3-7,16,18-20,23-25,27-30H,8H2,1-2H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 492.43 131752831 BXGC0011292 Cyclocommunin C25H24O6 AXHZIEAQVMBUKO-FNORWQNLSA-N CC(C)\C=C\C1=C(O)C=C2OC3=C(C(OC4=CC(O)=CC=C34)C=C(C)C)C(=O)C2=C1O InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-12,19,26-28H,1-4H3/b7-5+ 1,3,8-trihydroxy-2-[(1E)-3-methylbut-1-en-1-yl]-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one 420.45 9979523 BXGC0011293 Dihydroisocycloartomunin C26H26O7 JFHXTPDDKBBGNW-UHFFFAOYSA-N COC1=C(O)C=C2OC(C=C(C)C)C3=C(OC4=C(CC=C(C)C)C(O)=CC(O)=C4C3=O)C2=C1 InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-17(28)20(31-5)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3 1,3,8-trihydroxy-7-methoxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one 450.48 10095293 BXGC0011294 2',3,5-Trihydroxy-5',7-dimethoxyflavanone C17H16O7 IDHBLUADTOWECE-UHFFFAOYSA-N COC1=CC(C2OC3=CC(OC)=CC(O)=C3C(=O)C2O)=C(O)C=C1 InChI=1S/C17H16O7/c1-22-8-3-4-11(18)10(5-8)17-16(21)15(20)14-12(19)6-9(23-2)7-13(14)24-17/h3-7,16-19,21H,1-2H3 3,5-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 332.3 131752832 BXGC0011295 Quercetin 3-sophorotrioside 7-rhamnoside C39H50O26 KVPHQBGTGFAPTB-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C39H50O26/c1-10-21(46)26(51)30(55)36(57-10)58-12-5-15(45)20-16(6-12)59-32(11-2-3-13(43)14(44)4-11)33(25(20)50)63-38-35(29(54)24(49)18(8-41)61-38)65-39-34(28(53)23(48)19(9-42)62-39)64-37-31(56)27(52)22(47)17(7-40)60-37/h2-6,10,17-19,21-24,26-31,34 3-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 934.8 131752833 BXGC0011296 Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside C42H46O23 SENXSEXWQKRDKG-RUDMXATFSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C42H46O23/c1-15-28(49)34(55)39(42(59-15)64-38-31(52)27-22(47)11-18(44)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17)65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-19(7-3-16)60-40-35(56)32(53)29(50)24(13-43)62-40/h2-12,15,24-25,28-30,32-36,3 {6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate 918.8 131752834 BXGC0011297 Quercetin 3-(6'''-p-coumarylglucosyl)(1->2)-rhamnoside 7-glucoside C42H46O23 SHRUKDVTMUBNTL-RUDMXATFSA-N CC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C42H46O23/c1-15-28(49)34(55)39(65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-18(44)7-3-16)42(59-15)64-38-31(52)27-22(47)11-19(60-40-35(56)32(53)29(50)24(13-43)62-40)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17/h2-12,15,24-25,28-30,32-36,3 {6-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 918.8 131752835 BXGC0011298 Quercetin 3-(2-glucosylrhamnoside) C27H30O16 DFNXNCCYQRPZMD-UHFFFAOYSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3 3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 610.52 14238625 BXGC0011299 Moracetin C33H40O22 XXHSUYNZCSBPBG-UHFFFAOYSA-N OCC1OC(OCC2OC(OCC3OC(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 788.66 78385327 BXGC0011300 Isoquercitrin 4''-rhamnoside C27H30O16 SKOCCRDVSSOREC-UHFFFAOYSA-N CC1OC(OC2C(CO)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O16/c1-8-17(33)19(35)21(37)26(39-8)42-24-15(7-28)41-27(22(38)20(24)36)43-25-18(34)16-13(32)5-10(29)6-14(16)40-23(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-22,24,26-33,35-38H,7H2,1H3 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 610.52 5860263 BXGC0011301 Sambuculin A C46H80O2 BWXDHBQGBNPJMN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=C)C1(C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3 1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-yl hexadecanoate 665.13 BXGC0011302 Pseudoginsenoside RT3 C41H70O13 QIVXKAIEVIJKLD-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OCC(O)C(O)C1O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(18-42)53-36)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3 2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 770.99 73816107 BXGC0011303 Notoginsenoside R6 C48H82O19 YPUHYSBFIMWSEC-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11- 2-{[2-(5,16-dihydroxy-2,6,6,10,11-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 963.15 73157231 BXGC0011304 2-Hydroxy-3-oxo-12-oleanen-28-oic acid C30H46O4 LLLYZDPEYDHSHM-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34) 11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 470.68 77503897 BXGC0011305 cis-p-Coumaroylcorosolic acid C39H54O6 FEVUQLLYZLSRLB-XNTDXEJSSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5CCC34C)C2C1C)C(O)=O InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+ 11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 618.84 14335959 BXGC0011306 trans-2-Feruloylcorosolic acid C40H56O7 QVWRWMJXTWVRCW-GXDHUFHOSA-N COC1=CC(\C=C\C(=O)OC2CC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)CCC5(CCC43C)C(O)=O)C(C)(C)C2O)=CC=C1O InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-29(34(43)36(3,4)30(37)16-17-39(31,38)7)47-32(42)14-10-25-9-12-27(41)28(21-25)46-8/h9-12,14,21,23-24,29-31,33-34,41,43H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+ 10-hydroxy-11-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 648.87 131752836 BXGC0011307 Melongoside H C45H72O17 DAIAMOGGSOXZSO-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h6,19-21,23-42,46-54H,7-18H2,1- 2-{[3-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol 885.04 3826176 BXGC0011308 18alpha-Hydroxyglycyrrhetic acid C30H46O5 FCVHQYZUEPQNJU-UHFFFAOYSA-N CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C1(C)CCC1(C)CCC(C)(CC21O)C(O)=O InChI=1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34) 10,14b-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 486.68 14189465 BXGC0011309 Peonidin 3-sophoroside 5-glucoside C34H43O21 JRZVFIAPPQXNCE-HRTNZEMOSA-O COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chr 787.69 14861214 BXGC0011310 YGM 5B C43H49O24 DGVPBUDMTNUREK-UHFFFAOYSA-O COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-4 3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-yliu 949.83 131752837 BXGC0011311 Cnidimol 7-glucoside C21H26O10 VAWXDOOFPWDVPC-YCRREMRBSA-N C\C(CO)=C/CC1=C(O)C2=C(OC(C)=CC2=O)C=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H26O10/c1-9(7-22)3-4-11-13(6-14-16(17(11)25)12(24)5-10(2)29-14)30-21-20(28)19(27)18(26)15(8-23)31-21/h3,5-6,15,18-23,25-28H,4,7-8H2,1-2H3/b9-3+ 5-hydroxy-6-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 438.43 131752838 BXGC0011312 Pinostrobin 5-glucoside C22H24O9 PKWCARAECWHBCL-UHFFFAOYSA-N COC1=CC2=C(C(=O)CC(O2)C2=CC=CC=C2)C(OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C22H24O9/c1-28-12-7-15-18(13(24)9-14(29-15)11-5-3-2-4-6-11)16(8-12)30-22-21(27)20(26)19(25)17(10-23)31-22/h2-8,14,17,19-23,25-27H,9-10H2,1H3 7-methoxy-2-phenyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 432.42 14841120 BXGC0011313 Apigenin 5-[4''-rhamnosylglucoside] C27H30O14 LRFDUPNLCDXZOE-UHFFFAOYSA-N CC1OC(OC2C(CO)OC(OC3=CC(O)=CC4=C3C(=O)C=C(O4)C3=CC=C(O)C=C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O14/c1-10-20(32)21(33)23(35)26(37-10)41-25-18(9-28)40-27(24(36)22(25)34)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3 5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 578.52 73989750 BXGC0011314 Soyasaponin aa C53H82O21 AKVKZWDTBCHBPM-UHFFFAOYSA-N CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)O1 InChI=1S/C53H82O21/c1-23-34(58)26(56)17-33(68-23)70-32-19-48(2,3)18-25-24-9-10-30-50(5)13-12-31(51(6,22-55)29(50)11-14-53(30,8)52(24,7)16-15-49(25,32)4)71-47-43(39(63)38(62)41(72-47)44(65)66)74-46-42(35(59)27(57)21-67-46)73-45-40(64)37(61)36(60)28(20-54)6 5-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12 1055.21 131752839 BXGC0011315 3',5,6-Trihydroxy-3,4',7,8-tetramethoxyflavone 3-glucoside C25H28O14 HGPJRAPODVOCLC-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C25H28O14/c1-33-11-7-9(5-6-10(11)27)19-24(39-25-17(31)16(30)14(28)12(8-26)37-25)15(29)13-20(34-2)22(35-3)18(32)23(36-4)21(13)38-19/h5-7,12,14,16-17,25-28,30-32H,8H2,1-4H3 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5,6,8-trimethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 552.48 14375127 BXGC0011316 Natsudaidain 3-glucoside C27H32O14 MSTIUVOQDAVXIA-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C27H32O14/c1-33-12-8-7-11(9-13(12)34-2)20-23(41-27-19(32)18(31)16(29)14(10-28)39-27)17(30)15-21(35-3)24(36-4)26(38-6)25(37-5)22(15)40-20/h7-9,14,16,18-19,27-29,31-32H,10H2,1-6H3 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 580.53 14375131 BXGC0011317 Masticadienonic acid C30H46O3 VOYZLKWKVLYJHD-KEBDBYFISA-N CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+ (2E)-2-methyl-6-{2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-14-yl}hept-2-enoic acid 454.68 5951616 BXGC0011318 6-Methoxyluteolin 3'-glucoside C22H22O12 VYKCLUAGIMQEER-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=CC2=O)C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2)C=C1O InChI=1S/C22H22O12/c1-31-21-11(26)6-14-16(18(21)28)10(25)5-12(32-14)8-2-3-9(24)13(4-8)33-22-20(30)19(29)17(27)15(7-23)34-22/h2-6,15,17,19-20,22-24,26-30H,7H2,1H3 5,7-dihydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxy-4H-chromen-4-one 478.4 131752840 BXGC0011319 Eupafolin 4'-glucoside C22H22O12 FKEFURJFBYTFMP-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C=C1O InChI=1S/C22H22O12/c1-31-21-11(26)6-14-16(18(21)28)10(25)5-13(32-14)8-2-3-12(9(24)4-8)33-22-20(30)19(29)17(27)15(7-23)34-22/h2-6,15,17,19-20,22-24,26-30H,7H2,1H3 5,7-dihydroxy-2-(3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-methoxy-4H-chromen-4-one 478.4 74977888 BXGC0011320 Trachelogenin C21H24O7 YFVZKLQNMNKWSB-UHFFFAOYSA-N COC1=CC(CC2(O)C(CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC=C1O InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3 4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 388.41 500179 BXGC0011321 Physcionin C22H22O10 POMKXWCJRHNLRP-UHFFFAOYSA-N COC1=CC2=C(C(=O)C3=C(C=C(C)C=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3 1-hydroxy-6-methoxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 446.4 4484071 BXGC0011322 4',5,6-Trimethylscutellarein 7-glucoside C24H26O11 GCAYMASOWMSYII-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1 InChI=1S/C24H26O11/c1-30-12-6-4-11(5-7-12)14-8-13(26)18-15(33-14)9-16(22(31-2)23(18)32-3)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3 5,6-dimethoxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 490.46 131752841 BXGC0011323 2,3-Dehydrosilybin C25H20O10 BVKQRAYKLBRNIK-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one 480.42 5467200 CHEMBL38464 BXGC0011324 gamma-Glutamyl-beta-(isoxazolin-5-on-2-yl)alanine C11H15N3O7 XXZPYJHULCBZPT-MLWJPKLSSA-N [H][C@@](CN1OC(=O)C=C1)(NC(=O)CCC(N)C(O)=O)C(O)=O InChI=1S/C11H15N3O7/c12-6(10(17)18)1-2-8(15)13-7(11(19)20)5-14-4-3-9(16)21-14/h3-4,6-7H,1-2,5,12H2,(H,13,15)(H,17,18)(H,19,20)/t6?,7-/m0/s1 2-amino-4-{[1-carboxy-2-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)ethyl]carbamoyl}butanoic acid 301.25 BXGC0011325 Bauerenyl acetate C32H52O2 DTHUXXMWYWKQKX-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C4=CCC5C(C)(C)C(CCC5(C)C4CCC3(C)C2C1C)OC(C)=O InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3 4,4,6b,8a,11,12,12b,14b-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate 468.75 5256173 BXGC0011326 xi-2,5-Dihydro-2,4-dimethyloxazole C5H9NO XHHACWPFKDHDGD-UHFFFAOYSA-N CC1OCC(C)=N1 InChI=1S/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3 2,4-dimethyl-2,5-dihydro-1,3-oxazole 99.13 53654 BXGC0011327 Sanguisorbin E C43H68O13 SWZMTTVYUGMJST-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(OC(C)=O)C1O InChI=1S/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3 4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 792.99 75114445 BXGC0011328 Sanguisorbin B C35H56O7 GZQIINDHMUJEAM-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(O)=O InChI=1S/C35H56O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40) 1,2,6a,6b,9,9,12a-heptamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 588.81 15625539 BXGC0011329 11,12-Dimethylrosmanol C22H30O5 WLRZIPVGEMNPES-UHFFFAOYSA-N COC1=C(C=C2C(O)C3OC(=O)C4(CCCC(C)(C)C34)C2=C1OC)C(C)C InChI=1S/C22H30O5/c1-11(2)12-10-13-14(17(26-6)16(12)25-5)22-9-7-8-21(3,4)19(22)18(15(13)23)27-20(22)24/h10-11,15,18-19,23H,7-9H2,1-6H3 8-hydroxy-3,4-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.01,1?.02,?]hexadeca-2,4,6-trien-15-one 374.47 14379072 BXGC0011330 3,4,4-Trimethyl-1,2-cyclopentanedione C8H12O2 LTRJTLUJZFBIEN-UHFFFAOYSA-N CC1=C(O)C(=O)CC1(C)C InChI=1S/C8H12O2/c1-5-7(10)6(9)4-8(5,2)3/h10H,4H2,1-3H3 2-hydroxy-3,4,4-trimethylcyclopent-2-en-1-one 140.18 6428785 BXGC0011331 1-Hexacosene C26H52 OMXANELYEWRDAW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C26H52/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-26H2,2H3 hexacos-1-ene 364.69 29303 BXGC0011332 2-Hydroxy-4-oxopentanoic acid C5H8O4 QTSNVMMGKAPSRT-UHFFFAOYSA-N CC(=O)CC(O)C(O)=O InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h4,7H,2H2,1H3,(H,8,9) 2-hydroxy-4-oxopentanoic acid 132.11 10103208 BXGC0011333 Cynaroside A C21H32O10 MVSPYXAIGOWGGA-UHFFFAOYSA-N CC1C(CC2C1C1OC(=O)C(O)(CO)C1CCC2=C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H32O10/c1-8-3-4-11-18(31-20(27)21(11,28)7-23)14-9(2)12(5-10(8)14)29-19-17(26)16(25)15(24)13(6-22)30-19/h9-19,22-26,28H,1,3-7H2,2H3 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-2-one 444.47 14138147 BXGC0011334 Artomunoxanthentrione epoxide C26H22O8 NDLOJOBMSNOREU-UHFFFAOYSA-N COC1=CC(=O)C23OC4(C=C(C2C1=O)C(C)=C)C3OC1=C(C(O)=CC2=C1C=CC(C)(C)O2)C4=O InChI=1S/C26H22O8/c1-11(2)13-10-25-22(30)18-14(27)8-15-12(6-7-24(3,4)33-15)21(18)32-23(25)26(34-25)17(28)9-16(31-5)20(29)19(13)26/h6-10,19,23,27H,1H2,2-5H3 12-hydroxy-20-methoxy-8,8-dimethyl-17-(prop-1-en-2-yl)-3,9,23-trioxahexacyclo[13.7.1.01,1?.02,1?.0?,13.0?,1?]tricosa-4(13),5(10),6,11,16,20-hexaene-14,19,22-trione 462.45 131752846 BXGC0011335 5'-Hydroxy-3',4',7-trimethoxyflavan C18H20O5 NOBIKWFGKRXGGQ-UHFFFAOYSA-N COC1=CC2=C(CCC(O2)C2=CC(O)=C(OC)C(OC)=C2)C=C1 InChI=1S/C18H20O5/c1-20-13-6-4-11-5-7-15(23-16(11)10-13)12-8-14(19)18(22-3)17(9-12)21-2/h4,6,8-10,15,19H,5,7H2,1-3H3 2,3-dimethoxy-5-(7-methoxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenol 316.35 75072279 BXGC0011336 Diosgenin 3-[glucosyl-(1->4)-rhamnosyl-(1->4)-glucoside] C45H72O17 YIINVROKKFPIQD-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-41-37(54)34(51)39(29(17-47)59-41)61-40-36(53)33(50)38(21(3)56-40)60-42-35(52)32(49)31(48)28(16-46)58-42/h6,19-21,23-42,46-54H,7-18H2,1- 2-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 885.04 13964445 BXGC0011337 (2R,3R)-3,3',4',7-Tetrahydroxyflavanone 7-O-alpha-L-Rhamnopyranoside C21H22O10 BNNJPJKHDDIDLD-UHFFFAOYSA-N CC1OC(OC2=CC3=C(C=C2)C(=O)C(O)C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-10-3-4-11-14(7-10)31-20(18(27)16(11)25)9-2-5-12(22)13(23)6-9/h2-8,15,17-24,26-28H,1H3 2-(3,4-dihydroxyphenyl)-3-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one 434.39 131752847 BXGC0011338 Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) C34H30O14 NEYRFFHYUHAXKD-AWNIVKPZSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(OC(C)=O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C34H30O14/c1-16-29(47-26(41)13-6-19-4-9-21(37)10-5-19)32(44-17(2)35)33(45-18(3)36)34(43-16)48-31-28(42)27-24(40)14-23(39)15-25(27)46-30(31)20-7-11-22(38)12-8-20/h4-16,29,32-34,37-40H,1-3H3/b13-6+ 4,5-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-2-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 662.59 14630678 BXGC0011339 Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside] C36H36O17 KAJMZANRKFVVKV-CAUJCIISSA-N C[C@@H]1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+ [(2R,3S,4S,5R,6S)-6-{[(3R,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 740.66 6442954 BXGC0011340 Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside C29H32O16 GMYLPJSOUAYAGD-UHFFFAOYSA-N CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3 (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methyl acetate 636.55 14353454 BXGC0011341 Kaempferol 3-[4''-(p-coumaroylglucosyl)rhamnoside] C36H36O17 VZCQGYCHGJQNAD-NYYWCZLTSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C36H36O17/c1-15-32(52-36-30(46)28(44)26(42)23(51-36)14-48-24(41)11-4-16-2-7-18(37)8-3-16)29(45)31(47)35(49-15)53-34-27(43)25-21(40)12-20(39)13-22(25)50-33(34)17-5-9-19(38)10-6-17/h2-13,15,23,26,28-32,35-40,42,44-47H,14H2,1H3/b11-4+ {6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 740.66 131752848 BXGC0011342 Kaempferol 3-(2''-rhamnosyl-6''-acetylgalactoside) 7-rhamnoside C35H42O20 PWWMGQJEFDUFKG-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(COC(C)=O)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C35H42O20/c1-11-21(39)25(43)28(46)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)31(24(20)42)54-35-32(27(45)23(41)19(53-35)10-48-13(3)36)55-34-29(47)26(44)22(40)12(2)50-34/h4-9,11-12,19,21-23,25-29,32-35,37-41,43-47H,10H2,1-3H3 (3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate 782.7 14353451 BXGC0011343 Kaempferol 3-rhamnofuranoside C21H20O10 FFFIPDPCGREKEW-UHFFFAOYSA-N CC(O)C1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C21H20O10/c1-8(22)18-16(27)17(28)21(30-18)31-20-15(26)14-12(25)6-11(24)7-13(14)29-19(20)9-2-4-10(23)5-3-9/h2-8,16-18,21-25,27-28H,1H3 3-{[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 432.38 14078178 BXGC0011344 Kaempferol 7-galactoside 3-rutinoside C33H40O20 SCEPATPTKMFDSR-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 756.66 13942396 BXGC0011345 Neoliquiritin 2''-apioside C26H30O13 NLALNSGFXCKLLY-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-5-6-15-16(30)8-17(37-18(15)7-14)12-1-3-13(29)4-2-12/h1-7,17,19-25,27-29,31-34H,8-11H2 7-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 550.51 131752849 BXGC0011346 4'-Methylliquiritigenin 7-rhamnoside C22H24O8 NWKQVQSCGKFWMB-UHFFFAOYSA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(C)C(O)C(O)C1O)C=C2 InChI=1S/C22H24O8/c1-11-19(24)20(25)21(26)22(28-11)29-14-7-8-15-16(23)10-17(30-18(15)9-14)12-3-5-13(27-2)6-4-12/h3-9,11,17,19-22,24-26H,10H2,1-2H3 2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one 416.42 131752850 BXGC0011347 Degalloyltheaflavonin C36H32O20 KJHVUKFVUVEKRC-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2O)C(O)=CC(O)=C3)C(O)C(O)C1O InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2 5,7-dihydroxy-2-{3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]phenyl}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 784.63 131752851 BXGC0011348 xi-2,3-Octadiene-5,7-diyn-1-ol C8H6O MFQBYQJLDHIYCH-UHFFFAOYSA-N OCC=C=CC#CC#C InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h1,5,7,9H,8H2 octa-2,3-dien-5,7-diyn-1-ol 118.13 71442208 BXGC0011349 L-alpha-Amino-1H-pyrrole-1-hexanoic acid C10H16N2O2 KVCPIDDKLUDCQJ-UHFFFAOYSA-N NC(CCCCN1C=CC=C1)C(O)=O InChI=1S/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14) 2-amino-6-(1H-pyrrol-1-yl)hexanoic acid 196.25 15800938 BXGC0011350 (3b,24x)-Cycloartane-3-oxo-24,25-diol C30H50O3 JCGYBQRUVSZLCH-UHFFFAOYSA-N CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(C)C InChI=1S/C30H50O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-22,24,32-33H,8-18H2,1-7H3 15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-one 458.72 76191332 BXGC0011351 (E)-Oxyresveratrol 3'-O-b-D-glucoside C20H22O9 GGQVPULXXVQLRT-UPHRSURJSA-N OCC1OC(OC2=CC(\C=C/C3=C(O)C=C(O)C=C3)=CC(O)=C2)C(O)C(O)C1O InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-6-10(5-13(23)7-14)1-2-11-3-4-12(22)8-15(11)24/h1-8,16-27H,9H2/b2-1- 2-{3-[(Z)-2-(2,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 406.38 131752852 BXGC0011352 5-Hydroxyflavone C21H20O8 KCTFPBYBZISAEX-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C2C(=O)C=C(O3)C2=CC=CC=C2)C(O)C(O)C1O InChI=1S/C21H20O8/c22-10-16-18(24)19(25)20(26)21(29-16)28-14-8-4-7-13-17(14)12(23)9-15(27-13)11-5-2-1-3-6-11/h1-9,16,18-22,24-26H,10H2 2-phenyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 400.38 131752853 BXGC0011353 Zingerone glucoside C17H24O8 GXSGZLLXMDVQAS-UHFFFAOYSA-N COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCC(C)=O)=C1 InChI=1S/C17H24O8/c1-9(19)3-4-10-5-6-11(12(7-10)23-2)24-17-16(22)15(21)14(20)13(8-18)25-17/h5-7,13-18,20-22H,3-4,8H2,1-2H3 4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one 356.37 74937233 BXGC0011354 Aromadendrin 3,7-diglucoside C27H32O16 LYZCSBKUDSHVOD-UHFFFAOYSA-N OCC1OC(OC2C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H32O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-33,35-38H,7-8H2 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-3,4-dihydro-2H-1-benzopyran-4-one 612.53 131752854 BXGC0011355 Aromadendrin 3-methyl ether C16H14O6 JRLDUAGSJUMVDP-UHFFFAOYSA-N COC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1 InChI=1S/C16H14O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,15-19H,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 302.28 14164881 CHEMBL4104143 BXGC0011356 Aromadendrin 4'-methyl ether 7-rhamnoside C22H24O10 KDOAIGQCYMINEB-UHFFFAOYSA-N COC1=CC=C(C=C1)C1OC2=CC(OC3OC(C)C(O)C(O)C3O)=CC(O)=C2C(=O)C1O InChI=1S/C22H24O10/c1-9-16(24)18(26)20(28)22(30-9)31-12-7-13(23)15-14(8-12)32-21(19(27)17(15)25)10-3-5-11(29-2)6-4-10/h3-9,16,18-24,26-28H,1-2H3 3,5-dihydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one 448.42 131752855 BXGC0011357 Perilloside C C16H28O6 MONAHUOUARCHLM-UHFFFAOYSA-N CC(=C)C1CCC(COC2OC(CO)C(O)C(O)C2O)CC1 InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-8H2,2H3 2-(hydroxymethyl)-6-{[4-(prop-1-en-2-yl)cyclohexyl]methoxy}oxane-3,4,5-triol 316.39 73815070 BXGC0011358 Aloesol 7-glucoside C19H24O9 OUFZAUOJAQUDOD-UHFFFAOYSA-N CC(O)CC1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2C InChI=1S/C19H24O9/c1-8-3-10(27-19-18(25)17(24)16(23)14(7-20)28-19)6-13-15(8)12(22)5-11(26-13)4-9(2)21/h3,5-6,9,14,16-21,23-25H,4,7H2,1-2H3 2-(2-hydroxypropyl)-5-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 396.39 131752856 BXGC0011359 [6]-Gingerdiol 3-acetate C19H30O5 OEGIGAPIFHYJOL-UHFFFAOYSA-N CCCCCC(O)CC(CCC1=CC(OC)=C(O)C=C1)OC(C)=O InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-yl acetate 338.44 131752857 BXGC0011360 [6]-Gingerdiol 5-acetate C19H30O5 SLEAGHNVFZTGGH-UHFFFAOYSA-N CCCCCC(CC(O)CCC1=CC(OC)=C(O)C=C1)OC(C)=O InChI=1S/C19H30O5/c1-4-5-6-7-17(24-14(2)20)13-16(21)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-5-yl acetate 338.44 101419545 BXGC0011361 2-O-p-Coumaroylhydroxycitric acid C15H14O10 ZHUVVSHTKJAVQB-ZZXKWVIFSA-N OC(=O)CC(O)(C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O)C(O)=O InChI=1S/C15H14O10/c16-9-4-1-8(2-5-9)3-6-11(19)25-12(13(20)21)15(24,14(22)23)7-10(17)18/h1-6,12,16,24H,7H2,(H,17,18)(H,20,21)(H,22,23)/b6-3+ 2-hydroxy-1-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid 354.27 131752858 BXGC0011362 2-O-Feruloylhydroxycitric acid C16H16O11 QAEWENIBBUMYIB-HWKANZROSA-N COC1=C(O)C=CC(\C=C\C(=O)OC(C(O)=O)C(O)(CC(O)=O)C(O)=O)=C1 InChI=1S/C16H16O11/c1-26-10-6-8(2-4-9(10)17)3-5-12(20)27-13(14(21)22)16(25,15(23)24)7-11(18)19/h2-6,13,17,25H,7H2,1H3,(H,18,19)(H,21,22)(H,23,24)/b5-3+ 2-hydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid 384.29 131752859 BXGC0011363 2-O-Caffeoylhydroxycitric acid C15H14O11 OUWOVSUGDPWIBY-DUXPYHPUSA-N OC(=O)CC(O)(C(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O InChI=1S/C15H14O11/c16-8-3-1-7(5-9(8)17)2-4-11(20)26-12(13(21)22)15(25,14(23)24)6-10(18)19/h1-5,12,16-17,25H,6H2,(H,18,19)(H,21,22)(H,23,24)/b4-2+ 1-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2-hydroxypropane-1,2,3-tricarboxylic acid 370.27 24797519 BXGC0011364 Butyl formate C5H10O2 NMJJFJNHVMGPGM-UHFFFAOYSA-N CCCCOC=O InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3 butyl formate 102.13 11614 CHEMBL2270394 BXGC0011365 1-(Methylthio)propane C4H10S ZOASGOXWEHUTKZ-UHFFFAOYSA-N CCCSC InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3 1-(methylsulfanyl)propane 90.19 19754 BXGC0011366 4-Thiocyanatophenol C7H5NOS FMRRFPFZGPDDLZ-UHFFFAOYSA-N OC1=CC=C(SC#N)C=C1 InChI=1S/C7H5NOS/c8-5-10-7-3-1-6(9)2-4-7/h1-4,9H [(4-hydroxyphenyl)sulfanyl]formonitrile 151.19 220327 CHEMBL368128 BXGC0011367 Isopropyl formate C4H8O2 RMOUBSOVHSONPZ-UHFFFAOYSA-N CC(C)OC=O InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3 propan-2-yl formate 88.11 12257 CHEMBL3184082 BXGC0011368 (Z)-6-Nonen-1-ol C9H18O XJHRZBIBSSVCEL-ARJAWSKDSA-N CC\C=C/CCCCCO InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3- (6Z)-non-6-en-1-ol 142.24 5362792 CHEMBL3182724 BXGC0011369 2-Methylpropyl benzoate C11H14O2 KYZHGEFMXZOSJN-UHFFFAOYSA-N CC(C)COC(=O)C1=CC=CC=C1 InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 2-methylpropyl benzoate 178.23 61048 CHEMBL2260714 BXGC0011370 2,3-Dihydro-4-methylfuran C5H8O FWGYRFWKBWPRJD-UHFFFAOYSA-N CC1=COCC1 InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3 4-methyl-2,3-dihydrofuran 84.12 36744 BXGC0011371 2-Ethylfuran C6H8O HLPIHRDZBHXTFJ-UHFFFAOYSA-N CCC1=CC=CO1 InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3 2-ethylfuran 96.13 18554 CHEMBL2269084 BXGC0011372 3-Ethylfuran C6H8O RPCHNECSJGMRGP-UHFFFAOYSA-N CCC1=COC=C1 InChI=1S/C6H8O/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3 3-ethylfuran 96.13 3017760 BXGC0011373 Benzyl methyl disulfide C8H10S2 NWYGPVZOBBHKLI-UHFFFAOYSA-N CSSCC1=CC=CC=C1 InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 [(methyldisulfanyl)methyl]benzene 170.3 12779 CHEMBL95973 BXGC0011374 Ethyl (E)-3-hexenoate C8H14O2 VTSFIPHRNAESED-WAYWQWQTSA-N CCOC(=O)C\C=C/CC InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5- ethyl (3Z)-hex-3-enoate 142.2 5362623 BXGC0011375 (??)-3-Hydroxy-2-pentanone C5H10O2 HDKKRASBPHFULQ-UHFFFAOYSA-N CCC(O)C(C)=O InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3 3-hydroxypentan-2-one 102.13 62484 BXGC0011376 Furaneol C6H8O3 INAXVXBDKKUCGI-UHFFFAOYSA-N CC1OC(C)=C(O)C1=O InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 4-hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one 128.13 19309 CHEMBL3186302 BXGC0011377 Eduline C17H15NO2 GFUAPSNFZWUMBP-UHFFFAOYSA-N COC1=CC2=C(C=C1)N(C)C(=CC2=O)C1=CC=CC=C1 InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3 6-methoxy-1-methyl-2-phenyl-1,4-dihydroquinolin-4-one 265.31 622180 CHEMBL1415524 BXGC0011378 (??)-11-Methylhexadecanoic acid C17H34O2 AOKNWGQMRWJWFS-UHFFFAOYSA-N CCCCCC(C)CCCCCCCCCC(O)=O InChI=1S/C17H34O2/c1-3-4-10-13-16(2)14-11-8-6-5-7-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19) 11-methylhexadecanoic acid 270.45 5312293 BXGC0011379 (2a,4a,6a)-Thialdine C6H13NS2 FBMVFHKKLDGLJA-UHFFFAOYSA-N CC1NC(C)SC(C)S1 InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3 2,4,6-trimethyl-1,3,5-dithiazinane 163.3 12518 BXGC0011380 Cicerin 7-(6-malonylglucoside) C26H26O15 LTKZEZHCMRVAQG-UHFFFAOYSA-N COC1=CC2=C(OCO2)C=C1C1COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC(O)=C2C1=O InChI=1S/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29) 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 578.48 74413691 BXGC0011381 Kanzonol J C26H30O5 POHNDGZXXXCXFF-UHFFFAOYSA-N COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C2OC(C)(C)C=CC2=C(O)C=C1 InChI=1S/C26H30O5/c1-25(2)11-9-18-22(30-25)13-21-19(23(18)28-5)12-15(14-29-21)16-6-7-20(27)17-8-10-26(3,4)31-24(16)17/h6-8,10,13,15,27H,9,11-12,14H2,1-5H3 8-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1(10),2,8-trien-6-yl}-2,2-dimethyl-2H-chromen-5-ol 422.51 131752862 BXGC0011382 Kanzonol I C27H32O5 RVKDAOFCDAPVGX-UHFFFAOYSA-N COC1=CC2=C(CC(CO2)C2=C3OC(C)(C)C=CC3=C(O)C=C2)C(OC)=C1CC=C(C)C InChI=1S/C27H32O5/c1-16(2)7-8-20-23(29-5)14-24-21(25(20)30-6)13-17(15-31-24)18-9-10-22(28)19-11-12-27(3,4)32-26(18)19/h7,9-12,14,17,28H,8,13,15H2,1-6H3 8-[5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-2H-chromen-5-ol 436.54 131752863 BXGC0011383 Kanzonol H C26H32O5 JRVDUBFSQWHYRJ-UHFFFAOYSA-N COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C(O)C(CC=C(C)C)=C(O)C=C1 InChI=1S/C26H32O5/c1-15(2)6-7-18-21(27)9-8-17(24(18)28)16-12-20-22(30-14-16)13-23-19(25(20)29-5)10-11-26(3,4)31-23/h6,8-9,13,16,27-28H,7,10-12,14H2,1-5H3 4-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1(10),2,8-trien-6-yl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol 424.53 78190881 BXGC0011384 Kanzonol F C26H28O5 SVHCNENPWOPFOI-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=CC2=C1C1OC3=C(C=C4C=CC(C)(C)OC4=C3)C1CO2 InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)11-22-23(24(16)28-5)25-18(13-29-22)17-10-15-8-9-26(3,4)31-20(15)12-21(17)30-25/h6,8-12,18,25,27H,7,13H2,1-5H3 15-methoxy-7,7-dimethyl-16-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.8.0.02,11.0?,?.01?,1?]henicosa-2(11),3,5,9,14(19),15,17-heptaen-17-ol 420.5 131752864 BXGC0011385 Theaflavic acid C21H16O10 SDSXQESYQIRNNR-UHFFFAOYSA-N OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C2=C1C=C(C=C(O)C2=O)C(O)=O InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30) 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid 428.35 135452274 BXGC0011386 Epitheaflavic acid 3'-gallate C28H20O14 RQTWDINIJYBFNS-UHFFFAOYSA-N OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1 InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39) 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acid 580.45 136176162 BXGC0011387 (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid C18H32O5 NIOKCFABUMZUDL-RMKNXTFCSA-N CCCCC\C=C\CC(O)C(O)C(=O)CCCCCCC(O)=O InChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3,(H,21,22)/b9-6+ (12E)-9,10-dihydroxy-8-oxooctadec-12-enoic acid 328.44 131752865 BXGC0011388 4-Acetyl-2(3H)-benzoxazolone C9H7NO3 FZAQRVWPQCXSPC-UHFFFAOYSA-N CC(=O)C1=C2NC(=O)OC2=CC=C1 InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12) 4-acetyl-2,3-dihydro-1,3-benzoxazol-2-one 177.16 9989779 CHEMBL1075970 BXGC0011389 Kanzonol G C26H30O6 OWVFKLIUBOKWCT-UHFFFAOYSA-N COC1=CC2=C(C(=O)C(CO2)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C(O)=C1CC=C(C)C InChI=1S/C26H30O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one 438.51 131752866 BXGC0011390 Dihydroroseoside C19H32O8 QFTPTUOKFIIFJH-AATRIKPKSA-N CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(=O)CC1(C)C InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+ 4-hydroxy-3,3,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohexan-1-one 388.45 16196969 76192 CHEMBL1311580 BXGC0011391 4,5-Dihydrovomifoliol C13H22O3 IHDJYDVWNNFPHR-AATRIKPKSA-N CC(O)\C=C\C1(O)C(C)CC(=O)CC1(C)C InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+ 4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one 226.31 23136584 BXGC0011392 Dulcin C52H84O22 NWNUTSZTAUGIGA-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C52H84O22/c1-47(2)14-15-52(46(66)74-44-40(65)37(62)35(60)27(71-44)21-69-42-38(63)32(57)24(54)19-67-42)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(33(58)25(55)20-68-45)73-43-39(64)36(61)34(59)26(18-53)7 3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosah 1061.21 45783092 BXGC0011393 Helianthoside B C58H94O25 PLKRAHMPROXVOQ-UHFFFAOYSA-N CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(O)CC43C)C(=O)OC3OCC(O)C(O)C3OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2(C)C)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-5 3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b, 1191.35 3990655 BXGC0011394 16-Hydroxy-3-oxo-12-oleanen-28-oic acid C30H46O4 NMCMUIZIKSPDCX-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C30H46O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34) 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 470.68 131752867 BXGC0011395 Piperoic acid C22H30O4 VWHKYMBCXCSQEZ-KKYJLSSQSA-N CC(C)=CCC\C(C)=C/CC\C(C)=C\CC1=CC(=CC(O)=C1O)C(O)=O InChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-19(22(25)26)14-20(23)21(18)24/h7,9,11,13-14,23-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b16-9-,17-11+ 3,4-dihydroxy-5-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoic acid 358.47 13845942 BXGC0011396 Gaylussacin C21H22O9 GQIUCJBQLDCVPS-BNVRZUOOSA-N OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=CC=C3)=C2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-14-9-13(23)8-12(16(14)20(27)28)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-6+/t15-,17-,18+,19-,21-/m1/s1 4-hydroxy-2-[(E)-2-phenylethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid 418.39 131752868 BXGC0011397 3'-Glucosylphloroacetophenone C14H18O9 IWMUXTZLTOTAQO-UHFFFAOYSA-N CC(=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C(O)C=C1O InChI=1S/C14H18O9/c1-4(16)8-5(17)2-6(18)9(11(8)20)14-13(22)12(21)10(19)7(3-15)23-14/h2,7,10,12-15,17-22H,3H2,1H3 1-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}ethan-1-one 330.29 85305084 BXGC0011398 3'-(2''-Galloylglucosyl)-phloroacetophenone C21H22O13 ABXKUABLJLHDAO-UHFFFAOYSA-N CC(=O)C1=C(O)C(C2OC(CO)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O InChI=1S/C21H22O13/c1-6(23)13-8(24)4-9(25)14(17(13)30)19-20(18(31)16(29)12(5-22)33-19)34-21(32)7-2-10(26)15(28)11(27)3-7/h2-4,12,16,18-20,22,24-31H,5H2,1H3 2-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate 482.39 131752869 BXGC0011399 3'-(6''-Galloylglucosyl)-phloroacetophenone C21H22O13 OSPSKZAEYSNSGH-UHFFFAOYSA-N CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=C(O)C=C1O InChI=1S/C21H22O13/c1-6(22)13-8(23)4-9(24)14(17(13)29)20-19(31)18(30)16(28)12(34-20)5-33-21(32)7-2-10(25)15(27)11(26)3-7/h2-4,12,16,18-20,23-31H,5H2,1H3 [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 482.39 131752870 BXGC0011400 3'-(2'',3''-Digalloylglucosyl)-phloroacetophenone C28H26O17 NJYDDAGEVQMOBI-UHFFFAOYSA-N CC(=O)C1=C(O)C(C2OC(CO)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O InChI=1S/C28H26O17/c1-8(30)18-11(31)6-12(32)19(23(18)40)24-26(45-28(42)10-4-15(35)21(38)16(36)5-10)25(22(39)17(7-29)43-24)44-27(41)9-2-13(33)20(37)14(34)3-9/h2-6,17,22,24-26,29,31-40H,7H2,1H3 2-(3-acetyl-2,4,6-trihydroxyphenyl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate 634.5 131752871 BXGC0011401 3'-(2'',6''-Digalloylglucosyl)-phloroacetophenone C28H26O17 OERBJDHTUNHWHD-UHFFFAOYSA-N CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O InChI=1S/C28H26O17/c1-8(29)18-11(30)6-12(31)19(23(18)39)25-26(45-28(42)10-4-15(34)21(37)16(35)5-10)24(40)22(38)17(44-25)7-43-27(41)9-2-13(32)20(36)14(33)3-9/h2-6,17,22,24-26,30-40H,7H2,1H3 [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 634.5 131752872 BXGC0011402 3'-(2'',3'',6''-Trigalloylglucosyl)-phloroacetophenone C35H30O21 AAXKOSGKHIOTGK-UHFFFAOYSA-N CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O InChI=1S/C35H30O21/c1-10(36)23-14(37)8-15(38)24(29(23)49)30-32(56-35(52)13-6-20(43)27(47)21(44)7-13)31(55-34(51)12-4-18(41)26(46)19(42)5-12)28(48)22(54-30)9-53-33(50)11-2-16(39)25(45)17(40)3-11/h2-8,22,28,30-32,37-49H,9H2,1H3 [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 786.6 131752873 BXGC0011403 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone C42H34O25 GAJWEROGFQRXSF-UHFFFAOYSA-N CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O InChI=1S/C42H34O25/c1-12(43)28-17(44)10-18(45)29(34(28)58)36-38(67-42(62)16-8-25(52)33(57)26(53)9-16)37(66-41(61)15-6-23(50)32(56)24(51)7-15)35(65-40(60)14-4-21(48)31(55)22(49)5-14)27(64-36)11-63-39(59)13-2-19(46)30(54)20(47)3-13/h2-10,27,35-38,44-58H,11H [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 938.7 131752874 BXGC0011404 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone C42H32O25 MSGAMBMKPONZHA-UHFFFAOYSA-N CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=C(O)C(O)=C(O)C=C4C4=C(C(O)=C(O)C(O)=C4)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9 13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate 936.69 131752875 BXGC0011405 Isoacoramone C12H16O4 KUQHFNICKXWOBZ-UHFFFAOYSA-N CCC(=O)C1=CC(OC)=C(OC)C=C1OC InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3 1-(2,4,5-trimethoxyphenyl)propan-1-one 224.25 700861 CHEMBL1164266 BXGC0011406 Pratenol A C14H12O5 AICICGKRUHSXCE-UHFFFAOYSA-N CC1(O)OC(=O)C=C1C1=COC2=C(C1)C=CC(O)=C2 InChI=1S/C14H12O5/c1-14(17)11(6-13(16)19-14)9-4-8-2-3-10(15)5-12(8)18-7-9/h2-3,5-7,15,17H,4H2,1H3 5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methyl-2,5-dihydrofuran-2-one 260.24 131752876 BXGC0011407 Pratenol B C15H12O7 WKBLWDNPQQYILN-VZUCSPMQSA-N OC(=O)CC(=O)C(=C\C(O)=O)\C1=CC2=C(OC1)C=C(O)C=C2 InChI=1S/C15H12O7/c16-10-2-1-8-3-9(7-22-13(8)4-10)11(5-14(18)19)12(17)6-15(20)21/h1-5,16H,6-7H2,(H,18,19)(H,20,21)/b11-5+ (2E)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid 304.25 131752877 BXGC0011408 Isobiflorin C16H18O9 UDTUCCXZNVRBEJ-UHFFFAOYSA-N CC1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(O)C=C2O InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3 5,7-dihydroxy-2-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one 354.31 85114699 BXGC0011409 Isobiflorin 6''-gallate C23H22O13 LEHONRZMEVUGDI-UHFFFAOYSA-N CC1=CC(=O)C2=C(O1)C(C1OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C1O)=C(O)C=C2O InChI=1S/C23H22O13/c1-7-2-9(24)15-10(25)5-11(26)16(21(15)35-7)22-20(32)19(31)18(30)14(36-22)6-34-23(33)8-3-12(27)17(29)13(28)4-8/h2-5,14,18-20,22,25-32H,6H2,1H3 [6-(5,7-dihydroxy-2-methyl-4-oxo-4H-chromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 506.41 131752878 BXGC0011410 Piperochromanoic acid C22H28O4 XBOKPWYVDNVFMX-DHDCSXOGSA-N CC(C)=CCC\C(C)=C/CCC1OC2=C(O)C=C(C=C2CC1=C)C(O)=O InChI=1S/C22H28O4/c1-14(2)7-5-8-15(3)9-6-10-20-16(4)11-17-12-18(22(24)25)13-19(23)21(17)26-20/h7,9,12-13,20,23H,4-6,8,10-11H2,1-3H3,(H,24,25)/b15-9- 2-[(3Z)-4,8-dimethylnona-3,7-dien-1-yl]-8-hydroxy-3-methylidene-3,4-dihydro-2H-1-benzopyran-6-carboxylic acid 356.46 13845940 BXGC0011411 Piperochromenoic acid C22H28O3 MSDAWPKHHPLFBC-RQZCQDPDSA-N CC(C)=CCC\C(C)=C\CCC1(C)OC2=CC=C(C=C2C=C1)C(O)=O InChI=1S/C22H28O3/c1-16(2)7-5-8-17(3)9-6-13-22(4)14-12-18-15-19(21(23)24)10-11-20(18)25-22/h7,9-12,14-15H,5-6,8,13H2,1-4H3,(H,23,24)/b17-9+ 2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-2H-chromene-6-carboxylic acid 340.46 13845938 BXGC0011412 (7'R,8'S)-4,7'-Epoxy-3,8'-bilign-7-ene-3',5-dimethoxy-4',9,9'-triol 4'-glucoside C26H32O11 SPWHQAUMLDQOFU-ARJAWSKDSA-N COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3- 2-(hydroxymethyl)-6-{4-[3-(hydroxymethyl)-5-[(1Z)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}oxane-3,4,5-triol 520.53 131752879 BXGC0011413 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one C10H12O4 CVTPSMRXSUPVPJ-UHFFFAOYSA-N CCCC(=O)C1=C(O)C=C(C)OC1=O InChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,12H,3-4H2,1-2H3 3-butanoyl-4-hydroxy-6-methyl-2H-pyran-2-one 196.2 54684273 CHEMBL275061 BXGC0011414 3-(3-Furanyl)-2-methyl-2-propenal C8H8O2 WHDVHEXMVPUJNI-DAXSKMNVSA-N C\C(C=O)=C\C1=COC=C1 InChI=1S/C8H8O2/c1-7(5-9)4-8-2-3-10-6-8/h2-6H,1H3/b7-4- (2Z)-3-(furan-3-yl)-2-methylprop-2-enal 136.15 131258126 BXGC0011415 (xi)-(Z)-5-(3-Hexenyl)dihydro-2(3H)-furanone C10H16O2 NKNGVPNCSFZRSM-ARJAWSKDSA-N CC\C=C/CCC1CCC(=O)O1 InChI=1S/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3- 5-[(3Z)-hex-3-en-1-yl]oxolan-2-one 168.23 6019677 BXGC0011416 [8]-Paradol C19H30O3 TYQRTQZWHUXDLG-UHFFFAOYSA-N CCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h12,14-15,21H,3-11,13H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one 306.44 213821 CHEMBL4075383 BXGC0011417 [8]-Paradyl acetate C21H32O4 JYCJDSPNULQUKV-UHFFFAOYSA-N CCCCCCCCCC(=O)CCC1=CC(OC)=C(OC(C)=O)C=C1 InChI=1S/C21H32O4/c1-4-5-6-7-8-9-10-11-19(23)14-12-18-13-15-20(25-17(2)22)21(16-18)24-3/h13,15-16H,4-12,14H2,1-3H3 2-methoxy-4-(3-oxododecyl)phenyl acetate 348.48 131752880 BXGC0011418 [10]-Paradol C21H34O3 XNBUKRQGYHYOOP-UHFFFAOYSA-N CCCCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h14,16-17,23H,3-13,15H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one 334.49 51352076 BXGC0011419 Juvocimene 1 C20H26O FNNVIJKTAGXPFS-DMMNKWGDSA-N COC1=CC=C(\C=C/CC(C=C(C)C)\C=C(\C)C=C)C=C1 InChI=1S/C20H26O/c1-6-17(4)15-19(14-16(2)3)9-7-8-18-10-12-20(21-5)13-11-18/h6-8,10-15,19H,1,9H2,2-5H3/b8-7-,17-15- 1-methoxy-4-[(1Z,5Z)-6-methyl-4-(2-methylprop-1-en-1-yl)octa-1,5,7-trien-1-yl]benzene 282.42 131752881 BXGC0011420 Juvocimene 2 C20H26O2 JVHUDTINIJAQHA-XWUSKMMESA-N COC1=CC=C(\C=C/CC(\C=C(\C)C=C)C2OC2(C)C)C=C1 InChI=1S/C20H26O2/c1-6-15(2)14-17(19-20(3,4)22-19)9-7-8-16-10-12-18(21-5)13-11-16/h6-8,10-14,17,19H,1,9H2,2-5H3/b8-7-,15-14- 3-[(1Z,5Z)-1-(4-methoxyphenyl)-6-methylocta-1,5,7-trien-4-yl]-2,2-dimethyloxirane 298.42 131752882 BXGC0011421 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone C9H10O3 LTEPZFZSPZASKJ-UHFFFAOYSA-N OCCC(=O)C1=CC=C(O)C=C1 InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one 166.17 638759 50570 CHEMBL1417159 BXGC0011422 16,17-Dihydro-16a,17-dihydroxygibberellin A4 17-glucoside C25H36O12 XKXOQMAKWNRIFD-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CCC4C3(CCC1O)OC2=O)C(O)(COC1OC(CO)C(O)C(O)C1O)C5 InChI=1S/C25H36O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h10-18,20,26-30,34H,2-9H2,1H3,(H,31,32) 6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 528.55 85110572 BXGC0011423 Gibberellin A92 C19H22O6 NYKKBHKMCOFCSE-UHFFFAOYSA-N CC12C=CC(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h4-5,10-13,20,24H,1,3,6-8H2,2H3,(H,21,22) 5,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-12-ene-9-carboxylic acid 346.37 13071687 BXGC0011424 16,17-Dihydro-16a,17-dihydroxygibberellin A7 17-glucoside C25H34O12 MYDOPTAGDBJRRW-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(CCC4C3(OC1=O)C=CC2O)C(O)(COC1OC(CO)C(O)C(O)C1O)C5 InChI=1S/C25H34O12/c1-22-13(27)4-5-25(37-21(22)33)12-3-2-10-6-23(12,14(18(22)25)19(31)32)8-24(10,34)9-35-20-17(30)16(29)15(28)11(7-26)36-20/h4-5,10-18,20,26-30,34H,2-3,6-9H2,1H3,(H,31,32) 6,12-dihydroxy-11-methyl-16-oxo-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 526.53 131752883 BXGC0011425 3-trans-Caffeoyltormentic acid C39H54O8 MFPIVTNHMCQSEM-UKTHLTGXSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC=C(O)C(O)=C6)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C39H54O8/c1-22-14-17-39(33(44)45)19-18-36(5)24(31(39)38(22,7)46)10-12-29-35(4)21-27(42)32(34(2,3)28(35)15-16-37(29,36)6)47-30(43)13-9-23-8-11-25(40)26(41)20-23/h8-11,13,20,22,27-29,31-32,40-42,46H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+ 10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 650.84 131752884 BXGC0011426 Gibberellin A91 C19H24O7 VDQMXBWLDLPSSR-UHFFFAOYSA-N CC12CC(O)C(O)C3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-12(11(17)14(22)23)16(2,15(24)26-19)6-9(20)13(19)21/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23) 5,13,14-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 364.39 131752885 BXGC0011427 3-Hydroxy-28,13-lupanolide C30H48O3 WWTOMNCQRGHYPI-UHFFFAOYSA-N CC(C)C1CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC45C)(OC2=O)C13 InChI=1S/C30H48O3/c1-18(2)19-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,23(19)29)33-24(29)32/h18-23,31H,8-17H2,1-7H3 10-hydroxy-4,5,9,9,13-pentamethyl-19-(propan-2-yl)-23-oxahexacyclo[15.4.2.01,1?.0?,1?.0?,1?.0?,13]tricosan-22-one 456.7 131752886 BXGC0011428 Mabioside C C42H64O14 MRRXLUATSGZGMZ-BDLJIMIMSA-N [H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(=O)OCC1=C2C(=O)O[C@@H]1CC=C(C)C InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3/t20-,22+,2 (1R,2R,7S,10R,14R,18R)-1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-17,21-dioxapentacyclo[12.8.0.02,11.0?,1?.01?,1?]docos-15(19)- 792.95 131752887 BXGC0011429 Mabioside E C48H78O22S WESPIIDSVYCNKJ-ZLHXCOFSSA-N [H][C@]12CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@@]11CO[C@@]3(C1)OC(C[C@](C)(OS(O)(=O)=O)[C@]23[H])[C@H](O)C(C)=C InChI=1S/C48H78O22S/c1-20(2)29(51)23-15-46(8,70-71(59,60)61)39-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(39,69-23)62-19-47)66-42-38(68-41-35(57)33(55)31(53)24(16-49)64-41)36(58)37(25(17-50)65-42)67-40-34(56)32(54)30(52)21(3)63-40/h21 [18-(1-hydroxy-2-methylprop-2-en-1-yl)-7-{[4-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6,6,10,16-pentamethyl-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?.01? 1039.19 BXGC0011430 Mabioside D C42H70O14 ORJZPSXCNAQWIV-UHFFFAOYSA-N CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC6(O)C(O)C54C)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C42H70O14/c1-19(2)10-13-26-41(9,50)33-21-11-12-24-38(6)16-15-25(37(4,5)23(38)14-17-39(24,7)40(21,8)36(49)42(33,51)56-26)55-35-32(48)30(46)28(44)22(54-35)18-52-34-31(47)29(45)27(43)20(3)53-34/h10,20-36,43-51H,11-18H2,1-9H3 1,2,7,13,17,17-hexamethyl-6-(3-methylbut-2-en-1-yl)-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosane-3,4,7-triol 799 131752889 BXGC0011431 Idoxanthin C40H54O4 DNKQGUYVWUAYIE-BNNCDEBLSA-N C\C(\C=C/C=C(/C)\C=C\C1=C(C)C(O)C(O)CC1(C)C)=C/C=C/C=C(/C)\C=C/C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13-,18-14-,23-21+,24-22+,27-15+,28-16-,29-19-,30-20- 3-[(1E,3Z,5Z,7Z,9E,11E,13Z,15Z,17E)-18-(3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one 598.85 131752890 BXGC0011432 Cryptocapsone C40H54O2 UUXLNVZUEHNBBR-XFFFSCILSA-N C\C(\C=C\C=C(/C)\C=C/C(=O)C1(C)CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C40H54O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24-,30-16+,31-17+,32-20+,33-21+ 3,3,4-trimethyl-4-[(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohex-1-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]cyclopentan-1-one 566.86 131752891 BXGC0011433 Veranisatin A C16H22O8 LXPKORXZVZPYLY-UHFFFAOYSA-N COCC1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2 InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3 5',7',11'-trihydroxy-7'-(methoxymethyl)-2'-methyl-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.01,?]dodecane]-4,10'-dione 342.34 127870 BXGC0011434 Veranisatin B C16H20O9 BPDHZCGFGOWILW-UHFFFAOYSA-N COC(=O)C1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2 InChI=1S/C16H20O9/c1-7-3-4-15(21)13(7)5-8(25-10(18)9(13)17)16(22,12(20)23-2)14(15)6-24-11(14)19/h7-9,17,21-22H,3-6H2,1-2H3 methyl 5',7',11'-trihydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.01,?]dodecane]-7'-carboxylate 356.32 127871 BXGC0011435 Capsicoside C C52H88O25 CKNKYVMVZPUAOQ-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)3 2-(4-{16-[(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-6-yl}-2-me 1113.24 75225104 BXGC0011436 Capsicoside B C58H98O30 XWRUXKJSSDFCCN-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C InChI=1S/C58H98O30/c1-21(20-78-51-44(73)40(69)36(65)30(15-59)80-51)8-11-58(77-5)22(2)35-29(88-58)13-26-24-7-6-23-12-28(27(64)14-57(23,4)25(24)9-10-56(26,35)3)79-52-47(76)43(72)48(34(19-63)84-52)85-55-50(87-54-46(75)42(71)38(67)32(17-61)82-54)49(39(68)33(1 2-(4-{16-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-6-yl}-2 1275.38 131752897 BXGC0011437 3-trans-p-Coumaroylrotundic acid C39H54O7 WSWPNGAODCKAHB-NTEUORMPSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(CO)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C39H54O7/c1-24-15-20-39(33(43)44)22-21-36(4)27(32(39)38(24,6)45)12-13-29-34(2)18-17-30(35(3,23-40)28(34)16-19-37(29,36)5)46-31(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,24,28-30,32,40-41,45H,13,15-23H2,1-6H3,(H,43,44)/b14-9+ 1-hydroxy-9-(hydroxymethyl)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 634.84 131752898 BXGC0011438 Blumenol C O-glucoside C19H32O7 NYLNHNDMNOPWAZ-UHFFFAOYSA-N CC(CCC1C(C)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3 3,5,5-trimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)cyclohex-2-en-1-one 372.45 14135394 BXGC0011439 (+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside] C38H52O21 VICAQHYHEATZHF-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C38H52O21/c1-50-20-7-14(3-5-18(20)41)33-16-11-53-34(17(16)12-52-33)15-4-6-19(21(8-15)51-2)55-38-35(59-37-32(49)29(46)26(43)23(10-40)57-37)30(47)27(44)24(58-38)13-54-36-31(48)28(45)25(42)22(9-39)56-36/h3-8,16-17,22-49H,9-13H2,1-2H3 2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 844.81 73092584 BXGC0011440 Acutilobin C19H20O5 AGABNGOXUSXQDD-WZUFQYTHSA-N C\C=C(\C)C(=O)OC1CC2=C(OC1(C)C)C=C1OC(=O)C=CC1=C2 InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5- 5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1,3(8),9,11-tetraen-6-yl (2Z)-2-methylbut-2-enoate 328.36 5376051 BXGC0011441 Physapruin B C34H50O9 BUTLOLBCWDNVGA-UHFFFAOYSA-N CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O InChI=1S/C34H50O9/c1-8-9-17-41-33-13-10-11-25(36)30(33,6)23-12-14-29(5)32(39,24(23)19-27(33)42-22(4)35)15-16-34(29,40)31(7,38)26-18-20(2)21(3)28(37)43-26/h10-11,23-24,26-27,38-40H,8-9,12-19H2,1-7H3 7-butoxy-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-4-en-8-yl acetate 602.76 131752899 BXGC0011442 3-Oxo-alpha-ionol 9-[apiosyl-(1->6)-glucoside] C24H38O11 DQQUPMXQGJRNAW-AATRIKPKSA-N CC(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C InChI=1S/C24H38O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h5-7,13,15-22,25,27-31H,8-11H2,1-4H3/b6-5+ 4-[(1E)-3-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}but-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one 502.55 131752900 BXGC0011443 Artonin K C21H18O7 NMKFZSNRHNHWLX-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2O InChI=1S/C21H18O7/c1-21(2)10-6-9-18(25)16-11(22)4-8(26-3)5-14(16)27-19(9)17-12(23)7-13(24)20(28-21)15(10)17/h4-5,7,10,22-24H,6H2,1-3H3 8,17,19-trihydroxy-6-methoxy-14,14-dimethyl-3,15-dioxapentacyclo[11.6.1.02,11.0?,?.01?,2?]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one 382.36 15340661 BXGC0011444 Artonin L C22H20O7 LDQNIBPJKBVZEF-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(O2)C2=C3C(C1)C(C)(C)OC3=C(O)C=C2OC InChI=1S/C22H20O7/c1-22(2)11-7-10-19(25)17-12(23)5-9(26-3)6-15(17)28-20(10)18-14(27-4)8-13(24)21(29-22)16(11)18/h5-6,8,11,23-24H,7H2,1-4H3 8,17-dihydroxy-6,19-dimethoxy-14,14-dimethyl-3,15-dioxapentacyclo[11.6.1.02,11.0?,?.01?,2?]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one 396.39 44258662 BXGC0011445 Artonin J C25H24O7 WQIPFMCXBWXUAV-UHFFFAOYSA-N CC(C)=CCC1=C(O)C2=C3C(CC4=C2OC2=CC(O)=CC(O)=C2C4=O)C(C)(C)OC3=C1O InChI=1S/C25H24O7/c1-10(2)5-6-12-20(28)19-17-14(25(3,4)32-24(17)22(12)30)9-13-21(29)18-15(27)7-11(26)8-16(18)31-23(13)19/h5,7-8,14,26-28,30H,6,9H2,1-4H3 6,8,17,19-tetrahydroxy-14,14-dimethyl-18-(3-methylbut-2-en-1-yl)-3,15-dioxapentacyclo[11.6.1.02,11.0?,?.01?,2?]icosa-1(20),2(11),4,6,8,16,18-heptaen-10-one 436.45 44258663 CHEMBL4165611 BXGC0011446 (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan C30H24O11 FCJSPNBYCRWDHZ-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=CC(O)=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O InChI=1S/C30H24O11/c31-14-3-1-13(2-4-14)30-29(38)26(24-20(36)8-17(34)9-22(24)40-30)25-23(41-30)11-19(35)18-10-21(37)27(39-28(18)25)12-5-15(32)7-16(33)6-12/h1-9,11,21,26-27,29,31-38H,10H2 5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,?.01?,2?]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol 560.51 131752901 BXGC0011447 Hydroxysafflor yellow A C27H32O16 LIPJRCGLQNIXGO-UTCJRWHESA-N OCC1OC(C(O)C(O)C1O)C1=C(O)C(O)(C2OC(CO)C(O)C(O)C2O)C(O)=C(C(=O)\C=C/C2=CC=C(O)C=C2)C1=O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-30,32-33,35-41H,7-8H2/b6-3- 3,4,5-trihydroxy-2-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4,6-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-dien-1-one 612.53 BXGC0011448 Proanthocyanidin A7 C30H24O12 SHYPVJZSIOEHJY-UHFFFAOYSA-N OC1CC2=C3OC4(OC5=C(C(C4O)C3=C(O)C=C2OC1C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C5)C1=CC=C(O)C(O)=C1 InChI=1S/C30H24O12/c31-13-7-19(36)24-23(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-20(37)10-22-14(28(25)42-30)9-21(38)27(40-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26-27,29,31-39H,9H2 7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.0?,1?.01?,2?]henicosa-2,4,10,15(20),16,18-hexaene-3,8,17,19,21-pentol 576.5 14841178 BXGC0011449 (2S,3R,4R)-3,4,4'-Trihydroxyflavan C15H14O4 HGNZPAIPVKRUKE-UHFFFAOYSA-N OC1C(O)C2=CC=CC=C2OC1C1=CC=C(O)C=C1 InChI=1S/C15H14O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,13-18H 2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4-diol 258.27 85979126 BXGC0011450 Melitric acid B C27H20O11 QKDZPQYDQYXJCV-YIZZYABDSA-N OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC2=C(O\C(=C/C3=CC(O)=C(O)C=C3)C(=O)O2)C=C1 InChI=1S/C27H20O11/c28-17-5-1-15(9-19(17)30)12-23(26(33)34)37-25(32)8-4-14-3-7-21-22(11-14)38-27(35)24(36-21)13-16-2-6-18(29)20(31)10-16/h1-11,13,23,28-31H,12H2,(H,33,34)/b8-4+,24-13- 3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-3-oxo-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoyl]oxy}propanoic acid 520.44 131752903 BXGC0011451 Melitric acid A C27H22O12 MZSGWZGPESCJAN-JKXXRSRDSA-N OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O\C(=C/C2=CC(O)=C(O)C=C2)C(O)=O)C=C1 InChI=1S/C27H22O12/c28-17-5-1-15(10-19(17)30)12-23(26(34)35)38-22-7-3-14(9-21(22)32)4-8-25(33)39-24(27(36)37)13-16-2-6-18(29)20(31)11-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12- (2Z)-2-{4-[(1E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenoxy}-3-(3,4-dihydroxyphenyl)prop-2-enoic acid 538.46 10459878 BXGC0011452 23-trans-p-Coumaroyloxytormentic acid C39H54O8 SWEBUECVVVXRRV-NTEUORMPSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(COC(=O)\C=C\C6=CC=C(O)C=C6)C5CCC34C)C2C1(C)O)C(O)=O InChI=1S/C39H54O8/c1-23-15-18-39(33(44)45)20-19-36(4)26(31(39)38(23,6)46)12-13-29-34(2)21-27(41)32(43)35(3,28(34)16-17-37(29,36)5)22-47-30(42)14-9-24-7-10-25(40)11-8-24/h7-12,14,23,27-29,31-32,40-41,43,46H,13,15-22H2,1-6H3,(H,44,45)/b14-9+ 1,10,11-trihydroxy-9-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 650.84 131752904 BXGC0011453 Grandisine III C15H13NO5 QNXGBYOUHGRJCI-UHFFFAOYSA-N COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC(O)=C1)C2=O InChI=1S/C15H13NO5/c1-16-9-5-7(17)6-11(19)12(9)14(20)8-3-4-10(18)15(21-2)13(8)16/h3-6,17-19H,1-2H3 1,3,6-trihydroxy-5-methoxy-10-methyl-9,10-dihydroacridin-9-one 287.27 5494824 BXGC0011454 2,3-Dihydroabscisic alcohol C15H24O3 JIXIFPSGUSMCIL-FNORWQNLSA-N CC(CCO)\C=C\C1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5,7,9,11,16,18H,6,8,10H2,1-4H3/b7-5+ 4-hydroxy-4-[(1E)-5-hydroxy-3-methylpent-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one 252.35 131752905 BXGC0011455 Isohumbertiol C15H22O ZIVKTIMZADKFSV-UHFFFAOYSA-N CC(=C)C1=C(CC(C)(O)C=C)C=C(C)CC1 InChI=1S/C15H22O/c1-6-15(5,16)10-13-9-12(4)7-8-14(13)11(2)3/h6,9,16H,1-2,7-8,10H2,3-5H3 2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-ol 218.33 131752906 BXGC0011456 (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->6)]-glucoside] C39H62O18 BFNFFYBOJHJTBC-UHFFFAOYSA-N CC1OC(OCC2OC(OC(C)(CC3=C(CCC(C)=C3)C(C)=C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C39H62O18/c1-9-39(8,13-20-12-16(4)10-11-21(20)15(2)3)57-38-34(28(45)25(42)22(54-38)14-50-35-30(47)26(43)23(40)17(5)51-35)56-37-32(49)29(46)33(19(7)53-37)55-36-31(48)27(44)24(41)18(6)52-36/h9,12,17-19,22-38,40-49H,1-2,10-11,13-14H2,3-8H3 2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol 818.9 131752907 BXGC0011457 (3x,5x,10x)-9,10-Didehydroisohumbertiol O-[rhamnopyranosyl-(1->4)-rhamnopyranosyl-(1->2)-[(E)-feruloyl-(->4)-rhamnosyl-(1->6)]-glucoside] C49H70O21 UGYZEBXYEVENGE-SSZFMOIBSA-N COC1=C(O)C=CC(\C=C/C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC4=C(CCC(C)=C4)C(C)=C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=C1 InChI=1S/C49H70O21/c1-10-49(8,19-27-17-22(4)11-14-28(27)21(2)3)70-48-44(69-47-41(60)38(57)43(25(7)65-47)68-46-39(58)35(54)33(52)23(5)63-46)36(55)34(53)31(66-48)20-62-45-40(59)37(56)42(24(6)64-45)67-32(51)16-13-26-12-15-29(50)30(18-26)61-9/h10,12-13,15-18, 6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-({2-methyl-1-[5-methyl-2-(prop-1-en-2-yl)cyclohexa-1,5-dien-1-yl]but-3-en-2-yl}oxy)oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2Z)-3-(4-hydrox 995.07 131752908 BXGC0011458 Lambertianin B C96H58O60 KQHYALTVYSPZPQ-UHFFFAOYSA-N OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(COC2=O)OC(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)OC3C(COC(=O)C5=C4C(O)=C(O)C(O)=C5)OC(OC(=O)C4=CC(O)=C(O)C(OC5=C(O)C(O)=C6OC(=O)C7=CC(O)=C(O)C8=C7C6=C5C(=O)O8)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O InChI=1S/C96H58O60/c97-25-1-15(83(129)155-95-81-79(151-88(134)20-8-30(102)55(111)63(119)41(20)43-22(90(136)153-81)10-32(104)57(113)65(43)121)73-37(145-95)13-141-85(131)17-5-27(99)53(109)61(117)39(17)40-19(87(133)147-73)7-29(101)54(110)62(40)118)3-35(51(25 7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,1?.0?,1?.011,1?.02?,31.032,3?]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-({20-[3,4-dihydroxy-5-({6,7,13,14-tetrahyd 2171.45 BXGC0011459 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol C24H28O7 HQKAYCHMYMSSEQ-AUWJEWJLSA-N C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)CC(C)C InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7- 8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate 428.47 56776263 BXGC0011460 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate) C15H16O7 ZJIDZZXKQOJXMR-UHFFFAOYSA-N CC1=C(C(=O)OC2C(O)C(O)C=C(CO)C2=O)C(O)=CC=C1 InChI=1S/C15H16O7/c1-7-3-2-4-9(17)11(7)15(21)22-14-12(19)8(6-16)5-10(18)13(14)20/h2-5,10,13-14,16-18,20H,6H2,1H3 5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl 2-hydroxy-6-methylbenzoate 308.28 22297980 BXGC0011461 N2-(gamma-Glutamyl)-4-carboxyphenylhydrazine C12H15N3O5 GCENCHHONAGMNP-VIFPVBQESA-N N[C@@H](CCC(=O)NNC1=CC=C(C=C1)C(O)=O)C(O)=O InChI=1S/C12H15N3O5/c13-9(12(19)20)5-6-10(16)15-14-8-3-1-7(2-4-8)11(17)18/h1-4,9,14H,5-6,13H2,(H,15,16)(H,17,18)(H,19,20)/t9-/m0/s1 4-[(4S)-4-amino-4-carboxybutanehydrazido]benzoic acid 281.26 5284398 BXGC0011462 Agaritinal C12H15N3O4 OLPOUQMVOMXOGV-JTQLQIEISA-N [H][C@](N)(CCC(=O)NNC1=CC=C(C=O)C=C1)C(O)=O InChI=1S/C12H15N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,7,10,14H,5-6,13H2,(H,15,17)(H,18,19)/t10-/m0/s1 2-amino-4-[N'-(4-formylphenyl)hydrazinecarbonyl]butanoic acid 265.27 15382846 BXGC0011463 Lyciumin D C45H57N9O11 HAUPTKIUBJOOOL-SNDWKQQDSA-N CCC(C)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)N2C=C(C[C@@H](NC1=O)C(O)=O)C1=C2C=CC=C1)C(C)C InChI=1S/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,3 11-(butan-2-yl)-2-[3-(4-hydroxyphenyl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.01?,22]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid 899.99 BXGC0011464 Lyciumin C C49H57N9O12 JJVYOOBAXDVVNT-PVSXJMBXSA-N CC(C)[C@@H]1NC(=O)C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)N2C=C(C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC1=O)C(O)=O)C1=C2C=CC=C1 InChI=1S/C49H57N9O12/c1-26(2)40-46(66)52-33(21-27-9-4-3-5-10-27)42(62)54-36(25-59)44(64)53-35(49(69)70)23-29-24-58(37-12-7-6-11-31(29)37)41(47(67)55-40)56-43(63)34(22-28-14-16-30(60)17-15-28)51-45(65)38-13-8-20-57(38)48(68)32-18-19-39(61)50-32/h3-7,9-12,1 8-benzyl-11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.01?,22]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic ac 964.03 BXGC0011465 Oblongine C19H24NO3 POJZOQWVMMYVBU-UHFFFAOYSA-O COC1=C(O)C2=C(CC[N+](C)(C)C2CC2=CC=C(O)C=C2)C=C1 InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1 8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium 314.4 157129 CHEMBL457373 BXGC0011466 Murrayanol C24H29NO2 RTEIBQDXHHQYRJ-CXUHLZMHSA-N COC1=CC2=C(C=C1C)C1=C(N2)C(C\C=C(/C)CCC=C(C)C)=C(O)C=C1 InChI=1S/C24H29NO2/c1-15(2)7-6-8-16(3)9-10-19-22(26)12-11-18-20-13-17(4)23(27-5)14-21(20)25-24(18)19/h7,9,11-14,25-26H,6,8,10H2,1-5H3/b16-9+ 1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7-methoxy-6-methyl-9H-carbazol-2-ol 363.49 9975970 BXGC0011467 Feruperine C17H21NO3 IUGIGWWOEYFTDM-KYPMKJFLSA-N COC1=C(O)C=CC(\C=C/C=C/C(=O)N2CCCCC2)=C1 InChI=1S/C17H21NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3/b7-3-,8-4+ (2E,4Z)-5-(4-hydroxy-3-methoxyphenyl)-1-(piperidin-1-yl)penta-2,4-dien-1-one 287.35 131752909 BXGC0011468 Dihydroferuperine C17H23NO3 PUYWOMGLUNDEFM-KYPMKJFLSA-N COC1=CC(\C=C/C=C/C(=O)N2CCCCC2)=CCC1O InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-9,13,15,19H,2,5-6,10-12H2,1H3/b7-3-,8-4+ (2E,4Z)-5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one 289.37 131752910 BXGC0011469 9-Hydroxy-7-megastigmen-3-one glucoside C19H32O7 NLPBBNGDXNHAJP-AATRIKPKSA-N CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)CC(=O)CC1(C)C InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10-11,13-18,20,22-24H,7-9H2,1-4H3/b6-5+ 3,3,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohexan-1-one 372.45 131752911 BXGC0011470 Sugetriol triacetate C21H30O6 LCYMMMXHRHJXJB-UHFFFAOYSA-N CC1C(CC2C(OC(C)=O)C3=C(C)C(CC13C2(C)C)OC(C)=O)OC(C)=O InChI=1S/C21H30O6/c1-10-17(26-13(4)23)9-21-11(2)16(25-12(3)22)8-15(20(21,6)7)19(18(10)21)27-14(5)24/h11,15-17,19H,8-9H2,1-7H3 3,9-bis(acetyloxy)-4,10,11,11-tetramethyltricyclo[5.3.1.01,?]undec-4-en-6-yl acetate 378.46 131752912 BXGC0011471 Pulcherosine C27H29N3O9 YLKSMWKXSSBSNR-UHFFFAOYSA-N NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O InChI=1S/C27H29N3O9/c28-19(25(33)34)9-13-1-4-16(5-2-13)39-23-12-15(11-21(30)27(37)38)8-18(24(23)32)17-7-14(3-6-22(17)31)10-20(29)26(35)36/h1-8,12,19-21,31-32H,9-11,28-30H2,(H,33,34)(H,35,36)(H,37,38) 2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid 539.53 124402 BXGC0011472 Allixin C12H18O4 OHRPDNHRQKOLGN-UHFFFAOYSA-N CCCCCC1=C(O)C(=O)C(OC)=C(C)O1 InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3 3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one 226.27 86374 BXGC0011473 7-Epi-12-hydroxyjasmonic acid C12H18O4 RZGFUGXQKMEMOO-SZXTZRQCSA-N OCC\C=C/C[C@H]1[C@@H](CC(O)=O)CCC1=O InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-/t9-,10+/m1/s1 2-[(1R,2S)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl]acetic acid 226.27 6443968 BXGC0011474 7-Epi-12-hydroxyjasmonic acid glucoside C18H28O9 JFDNMLUPLXZXGV-OWOJBTEDSA-N OCC1OC(OCC\C=C\CC2C(CC(O)=O)CCC2=O)C(O)C(O)C1O InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1+ 2-{3-oxo-2-[(2E)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-2-en-1-yl]cyclopentyl}acetic acid 388.41 6123144 BXGC0011475 Tokinolide A C24H28O4 UHSPLLCHEOVMGH-BUOZRGFLSA-N CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10+ (6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.01,11.02,1?.03,?]octadeca-3(7),12-diene-4,18-dione 380.48 13965090 BXGC0011476 Parviflorin C35H62O7 YVZIPERWMPDEIZ-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3 3-(2,11-dihydroxy-11-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}undecyl)-5-methyl-2,5-dihydrofuran-2-one 594.86 10326164 BXGC0011477 10-Eicosene C20H40 LGDBXSABFKXCSX-FMQUCBEESA-N CCCCCCCCC\C=C\CCCCCCCCC InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/b20-19+ (10E)-icos-10-ene 280.53 10468895 BXGC0011478 Cycloartan-29-ol C30H52O KBRQGRJBDVDSBP-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO InChI=1S/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3 [7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-7-yl]methanol 428.73 131752913 BXGC0011479 16beta-16-Hydroxy-3-oxo-1,12-oleanadien-28-oic acid C30H44O4 DFSIQVYXMRYQGI-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)C=CC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C30H44O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,11-12,19-21,23,32H,9-10,13-17H2,1-7H3,(H,33,34) 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acid 468.67 131752914 BXGC0011480 Humulene diepoxide A C15H24O2 UFBUQKAQYQDEOE-ALCCZGGFSA-N CC12CCC3OC3(C)C\C=C/C(C)(C)CC1O2 InChI=1S/C15H24O2/c1-13(2)7-5-8-14(3)11(16-14)6-9-15(4)12(10-13)17-15/h5,7,11-12H,6,8-10H2,1-4H3/b7-5- (8Z)-1,6,10,10-tetramethyl-5,13-dioxatricyclo[10.1.0.0?,?]tridec-8-ene 236.35 101215174 BXGC0011481 Scorzoside C21H30O8 RCMFOCNCKTYXQN-UHFFFAOYSA-N CC1C2CC(OC3OC(CO)C(O)C(O)C3O)C(=C)C3CCC(=C)C3C2OC1=O InChI=1S/C21H30O8/c1-8-4-5-11-9(2)13(6-12-10(3)20(26)29-19(12)15(8)11)27-21-18(25)17(24)16(23)14(7-22)28-21/h10-19,21-25H,1-2,4-7H2,3H3 3-methyl-6,9-dimethylidene-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-2-one 410.46 73816202 BXGC0011482 Vitilagin C34H26O23 XPOXLICDNPVKBQ-UHFFFAOYSA-N OC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC2COC(=O)C3=CC(=O)C4(O)OC5=C(O)C(O)=CC(=C5C3C4(O)O)C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)55-27-24(44)32(56-29(46)9-3-14(37)22(42)15(38)4-9)53-17-7-52-30(47)11-6-18(40)34(51)33(49,50)20(11)19-10(31(48)54-25(17)27)5-16(39)23(43)26(19)57-34/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2 1,11,18,19,23,23-hexahydroxy-2,5,15-trioxo-12-(3,4,5-trihydroxybenzoyloxy)-6,9,14,24-tetraoxapentacyclo[18.3.1.0?,22.0?,13.01?,21]tetracosa-3,16(21),17,19-tetraen-10-yl 3,4,5-trihydroxybenzoate 802.56 131752915 BXGC0011483 Rheinoside A C27H30O16 OJZWDOKDQBCANR-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3(O)C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O16/c28-6-13-17(31)20(34)22(36)24(41-13)27(40)9-2-1-3-12(42-26-23(37)21(35)18(32)14(7-29)43-26)16(9)19(33)15-10(27)4-8(25(38)39)5-11(15)30/h1-5,13-14,17-18,20-24,26,28-32,34-37,40H,6-7H2,(H,38,39) 4,9-dihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid 610.52 13888123 BXGC0011484 Irenolone C19H12O3 UQMKPTIDKHEGFW-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C2C=C(O)C(=O)C3=CC=CC(C=C1)=C23 InChI=1S/C19H12O3/c20-13-7-4-11(5-8-13)14-9-6-12-2-1-3-15-18(12)16(14)10-17(21)19(15)22/h1-10,20-21H 2-hydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-one 288.3 2754650 CHEMBL1164175 BXGC0011485 Zwiebelane B C6H10OS2 MDLUYFYDCNUJHX-UHFFFAOYSA-N CC1C2SC(C1C)S2=O InChI=1S/C6H10OS2/c1-3-4(2)6-8-5(3)9(6)7/h3-6H,1-2H3 2,3-dimethyl-5?f?,6-dithiabicyclo[2.1.1]hexan-5-one 162.27 85447653 BXGC0011486 2-O-Acetylarbutin C14H18O8 QLDACILJKOVPDG-UHFFFAOYSA-N CC(=O)OC1C(O)C(O)C(CO)OC1OC1=CC=C(O)C=C1 InChI=1S/C14H18O8/c1-7(16)20-13-12(19)11(18)10(6-15)22-14(13)21-9-4-2-8(17)3-5-9/h2-5,10-15,17-19H,6H2,1H3 4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl acetate 314.29 131752916 BXGC0011487 Eugenol O-[3,4,5-Trihydroxybenzoyl-(->6)-b-D-glucopyranoside] C23H26O11 MXIGGCCKAQLWPD-UHFFFAOYSA-N COC1=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C=CC(CC=C)=C1 InChI=1S/C23H26O11/c1-3-4-11-5-6-15(16(7-11)31-2)33-23-21(29)20(28)19(27)17(34-23)10-32-22(30)12-8-13(24)18(26)14(25)9-12/h3,5-9,17,19-21,23-29H,1,4,10H2,2H3 {3,4,5-trihydroxy-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate 478.45 75051748 BXGC0011488 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone C20H20O8 XGOWVPRWNRKCSL-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(O)C(OC)=C2O1 InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-17(25-3)19(26-4)16(22)20(27-5)18(15)28-13/h6-9,22H,1-5H3 2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxy-4H-chromen-4-one 388.37 10452846 BXGC0011489 4'-Hydroxy-5,6,7,8-tetramethoxyflavone C19H18O7 IECRXMSGDFIOEY-UHFFFAOYSA-N COC1=C(OC)C(OC)=C2C(=O)C=C(OC2=C1OC)C1=CC=C(O)C=C1 InChI=1S/C19H18O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-9,20H,1-4H3 2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one 358.34 3010100 50412294 CHEMBL479077 BXGC0011490 trans-Linalool 3,6-oxide C10H18O2 BRHDDEIRQPDPMG-WCBMZHEXSA-N CC(C)(O)[C@@H]1CC[C@](C)(O1)C=C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1 2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol 170.25 6432254 CHEMBL2252947 BXGC0011491 Neolicuroside C26H30O13 VMMVZVPAYFZNBM-FPYGCLRLSA-N OCC1OC(OC2=CC=C(\C=C\C(=O)C3=C(O)C=C(O)C=C3)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+ (2E)-3-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-1-(2,4-dihydroxyphenyl)prop-2-en-1-one 550.51 6475724 BXGC0011492 D-Linalool 3-(6''-malonylglucoside) C19H30O9 CPXNGRILBNEVQL-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C InChI=1S/C19H30O9/c1-5-19(4,8-6-7-11(2)3)28-18-17(25)16(24)15(23)12(27-18)10-26-14(22)9-13(20)21/h5,7,12,15-18,23-25H,1,6,8-10H2,2-4H3,(H,20,21) 3-({6-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-oxopropanoic acid 402.44 131752917 BXGC0011493 Butyl salicylate C11H14O3 YFDUWSBGVPBWKF-UHFFFAOYSA-N CCCCOC(=O)C1=CC=CC=C1O InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3 butyl 2-hydroxybenzoate 194.23 16330 CHEMBL2260713 BXGC0011494 Avenalumic acid C11H10O3 CYYTUYSFBHDJRH-ZPUQHVIOSA-N OC(=O)\C=C\C=C\C1=CC=C(O)C=C1 InChI=1S/C11H10O3/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h1-8,12H,(H,13,14)/b3-1+,4-2+ (2E,4E)-5-(4-hydroxyphenyl)penta-2,4-dienoic acid 190.2 21951591 BXGC0011495 Haematopodin C13H12N2O3 GTVMGUBGOSWMOJ-UHFFFAOYSA-N O=C1C=C2N3CCCOC3CC3=CNC(=C23)C1=O InChI=1S/C13H12N2O3/c16-9-5-8-11-7(6-14-12(11)13(9)17)4-10-15(8)2-1-3-18-10/h5-6,10,14H,1-4H2 6-oxa-2,11-diazatetracyclo[7.6.1.02,?.012,1?]hexadeca-1(15),9,12(16)-triene-13,14-dione 244.25 10857709 BXGC0011496 Ethyl lactate C5H10O3 LZCLXQDLBQLTDK-UHFFFAOYSA-N CCOC(=O)C(C)O InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3 ethyl 2-hydroxypropanoate 118.13 7344 CHEMBL3186323 BXGC0011497 Flavidulol D C35H56O3 KEQNDOBNCIQHAL-QFMQDTALSA-N CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(OC)C2=C1C\C(C)=C/CC\C(C)=C/C2 InChI=1S/C35H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-35(36)38-34-27-26-33(37-4)31-25-24-29(2)21-20-22-30(3)28-32(31)34/h22,24,26-27H,5-21,23,25,28H2,1-4H3/b29-24-,30-22- 4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-yl octadecanoate 524.82 131752918 BXGC0011498 Aldobiouronic acid D3 C11H18O11 KPPOIQPQTVLBFD-UHFFFAOYSA-N OC1COC(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)C1O InChI=1S/C11H18O11/c12-2-1-20-10(19)8(3(2)13)22-11-6(16)4(14)5(15)7(21-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18) 3,4,5-trihydroxy-6-[(2,4,5-trihydroxyoxan-3-yl)oxy]oxane-2-carboxylic acid 326.25 131752919 BXGC0011499 Potassium citrate C6H8K3O7 QEEAPRPFLLJWCF-UHFFFAOYSA-N [K+].[K+].[K+].OC(=O)CC(O)(CC(O)=O)C(O)=O InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1 tripotassium 2-hydroxypropane-1,2,3-tricarboxylic acid 309.42 BXGC0011500 2,3-Dehydrosalvipisone C20H22O3 DRAMPMNRCNQDOE-SREVYHEPSA-N CC(C)C1=C(O)C(=O)C2=C(C=CC(C)=C2C\C=C/C(C)=C)C1=O InChI=1S/C20H22O3/c1-11(2)7-6-8-14-13(5)9-10-15-17(14)20(23)19(22)16(12(3)4)18(15)21/h6-7,9-10,12,22H,1,8H2,2-5H3/b7-6- 3-hydroxy-6-methyl-5-[(2Z)-4-methylpenta-2,4-dien-1-yl]-2-(propan-2-yl)-1,4-dihydronaphthalene-1,4-dione 310.39 BXGC0011501 2'-Dehydroplectaniaxanthin C40H54O2 XSEQEJQPEDASKY-RCMIEKQSSA-N C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C InChI=1S/C40H54O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-2 (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-one 566.86 87443362 BXGC0011502 12-Hydroxy-7-oxo-8,11,13-abietatrien-18-al C20H26O3 WWTJTTLCNJCBCJ-UHFFFAOYSA-N CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C=O)C1CC2=O InChI=1S/C20H26O3/c1-12(2)13-8-14-15(9-16(13)22)20(4)7-5-6-19(3,11-21)18(20)10-17(14)23/h8-9,11-12,18,22H,5-7,10H2,1-4H3 6-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carbaldehyde 314.42 10018533 BXGC0011503 Heliocide B2 C26H32O5 FGQZFAWOAMMXKN-UHFFFAOYSA-N COC1=C(O)C(C=O)=C2C(=O)C3CC(CCC=C(C)C)=CCC3(C)C(=O)C2=C1C(C)C InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-26(5)18(12-16)23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(26)30/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3 2-hydroxy-3-methoxy-10a-methyl-7-(4-methylpent-3-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde 424.53 25201118 BXGC0011504 2-Acetoxy-3-geranylgeranyl-1,4-dihydroxybenzene C28H40O4 VLLSMOKWYCNDEY-DCVNSYBLSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC1=C(O)C=CC(O)=C1OC(C)=O InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-26(30)18-19-27(31)28(25)32-24(6)29/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16- 3,6-dihydroxy-2-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate 440.61 131752921 BXGC0011505 4-Methoxy-3-geranylgeranyl-1,2-dihydroxybenzene C27H40O3 JGFQHGDOQGIOND-DCVNSYBLSA-N COC1=C(C\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(O)=C(O)C=C1 InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-26(30-6)19-18-25(28)27(24)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16- 4-methoxy-3-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,2-diol 412.6 131752922 BXGC0011506 Camelliasaponin B1 C58H90O26 YJHRQOHLZPTSKZ-PGGKNCGUSA-N C\C=C(/C)C(=O)OCC12C(O)CC(C)(C)CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C=O)C4CCC3(C)C1(C)CC2O InChI=1S/C58H90O26/c1-9-24(2)48(75)77-23-58-26(16-53(3,4)17-32(58)63)25-10-11-31-54(5)14-13-34(55(6,22-61)30(54)12-15-56(31,7)57(25,8)18-33(58)64)80-52-46(84-50-41(71)39(69)37(67)29(20-60)79-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(62)21-76-51)83-4 4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[(2E)-2-methylbut-2-enoyl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3 1203.32 131752923 BXGC0011507 Camelliasaponin B2 C58H90O26 MGTOPLIWMNGFCQ-PGGKNCGUSA-N C\C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C58H90O26/c1-9-24(2)48(75)79-34-18-53(3,4)16-26-25-10-11-31-54(5)14-13-33(55(6,22-61)30(54)12-15-56(31,7)57(25,8)17-32(64)58(26,34)23-62)80-52-46(84-50-41(71)39(69)37(67)29(20-60)78-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(63)21-76-51)83-4 4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydrop 1203.32 131752924 BXGC0011508 Camelliasaponin C1 C58H92O26 KRGSIOSNSSCAMH-PGGKNCGUSA-N C\C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C58H92O26/c1-9-24(2)48(75)79-34-18-53(3,4)16-26-25-10-11-31-54(5)14-13-33(55(6,22-61)30(54)12-15-56(31,7)57(25,8)17-32(64)58(26,34)23-62)80-52-46(84-50-41(71)39(69)37(67)29(20-60)78-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(63)21-76-51)83-4 4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-{[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosa 1205.34 131752925 BXGC0011509 3beta-Cycloartane-3,29-diol C30H52O2 HWVWXEOIUCFPQJ-UHFFFAOYSA-N CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)CO InChI=1S/C30H52O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h20-25,31-32H,7-19H2,1-6H3 7-(hydroxymethyl)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-ol 444.73 131752926 BXGC0011510 3b-Hydroxy-7(11)-eremophilen-12,8b-olide C15H22O3 CIYRSZQQVYGESH-UHFFFAOYSA-N CC1C(O)CCC2CC3OC(=O)C(C)=C3CC12C InChI=1S/C15H22O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h9-10,12-13,16H,4-7H2,1-3H3 6-hydroxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 250.33 73189506 BXGC0011511 3b-Hydroxy-6b-methoxy-7(11)-eremophilen-12,8b-olide C16H24O4 OBOOZVIHEDVWHF-UHFFFAOYSA-N COC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C InChI=1S/C16H24O4/c1-8-13-12(20-15(8)18)7-10-5-6-11(17)9(2)16(10,3)14(13)19-4/h9-12,14,17H,5-7H2,1-4H3 6-hydroxy-4-methoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 280.36 131752927 BXGC0011512 3b-Hydroxy-6b,8a-dimethoxy-7(11)-eremophilen-12,8-olide C17H26O5 JCGMJARSAZGXHM-UHFFFAOYSA-N COC1C2=C(C)C(=O)OC2(CC2CCC(O)C(C)C12C)OC InChI=1S/C17H26O5/c1-9-13-14(20-4)16(3)10(2)12(18)7-6-11(16)8-17(13,21-5)22-15(9)19/h10-12,14,18H,6-8H2,1-5H3 6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 310.39 85094081 BXGC0011513 3b,8a-Dihydroxy-6b-tigloyloxy-7(11)-eremophilen-12,8-olide C20H28O6 YOQIGAVHLYFIAF-UXBLZVDNSA-N C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O)CC2CCC(O)C(C)C12C InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6+ 6,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 364.43 131752928 BXGC0011514 3b,8b-Dihydroxy-6b-tigloyloxy-7(11)-eremophilen-12,8-olide C20H28O6 YOQIGAVHLYFIAF-POHAHGRESA-N C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2(O)CC2CCC(O)C(C)C12C InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6- 6,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate 364.43 131752929 BXGC0011515 3-Oxo-6b-angeloyloxy-8b-hydroxy-7(11)-eremophilen-12,8-olide C20H26O6 WKMBTXJFBQEZHO-POHAHGRESA-N C\C=C(\C)C(=O)OC1C2=C(C)C(=O)OC2(O)CC2CCC(=O)C(C)C12C InChI=1S/C20H26O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-13,16,24H,7-9H2,1-5H3/b10-6- 9a-hydroxy-3,4a,5-trimethyl-2,6-dioxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate 362.42 131752930 BXGC0011516 Physapruin A C28H38O7 WDHSBASYULCSAT-UHFFFAOYSA-N CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC=C4C(O)C=CC(=O)C4(C)C3CCC12C InChI=1S/C28H38O7/c1-15-14-22(35-23(31)16(15)2)26(5,32)28(34)13-12-27(33)18-6-7-19-20(29)8-9-21(30)25(19,4)17(18)10-11-24(27,28)3/h7-9,17-18,20,22,29,32-34H,6,10-14H2,1-5H3 6-(1-hydroxy-1-{6,11,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadeca-4,7-dien-14-yl}ethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one 486.61 BXGC0011517 4,4'-Dihydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,6-biphenyldione C20H24O4 LCYBFRVRIDYNSS-UHFFFAOYSA-N CC(C)C1=C(O)C=C(C)C(=C1)C1=C(C)C(=O)C(O)=C(C(C)C)C1=O InChI=1S/C20H24O4/c1-9(2)13-8-14(11(5)7-15(13)21)17-12(6)18(22)20(24)16(10(3)4)19(17)23/h7-10,21,24H,1-6H3 2-hydroxy-5-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-6-methyl-3-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione 328.4 BXGC0011518 4'-Hydroxy-5,5'-diisopropyl-2,2'-dimethyl-3,4-biphenylquinone C20H24O3 SFQOHOOISXSOPJ-UHFFFAOYSA-N CC(C)C1=CC(=C(C)C(=O)C1=O)C1=CC(C(C)C)=C(O)C=C1C InChI=1S/C20H24O3/c1-10(2)14-8-16(12(5)7-18(14)21)17-9-15(11(3)4)20(23)19(22)13(17)6/h7-11,21H,1-6H3 4-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)cyclohexa-3,5-diene-1,2-dione 312.4 13497961 BXGC0011519 5,5-Diisopropyl-2,2'-dimethylbiphenyl-3,3',4,4'-tetrone C20H22O4 OTCZINUTVRBSEL-UHFFFAOYSA-N CC(C)C1=CC(=C(C)C(=O)C1=O)C1=C(C)C(=O)C(=O)C(=C1)C(C)C InChI=1S/C20H22O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10H,1-6H3 3-methyl-4-[2-methyl-3,4-dioxo-5-(propan-2-yl)cyclohexa-1,5-dien-1-yl]-6-(propan-2-yl)cyclohexa-3,5-diene-1,2-dione 326.39 14375763 BXGC0011520 Italicene ether C15H24O JGKMDLIITSKWAD-UHFFFAOYSA-N CC1CCC2C(C)(C)OC3C=C(C)CCC123 InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3 2,6,6,10-tetramethyl-7-oxatricyclo[6.4.0.01,?]dodec-9-ene 220.35 14105916 BXGC0011521 Bolegrevilol C28H40O4 MZWQVUHXBWQZLY-MLAGYPMBSA-N CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(O)=CC(O)=C1OC(C)=O InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-18-26(30)19-27(31)28(25)32-24(6)29/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ 2,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate 440.61 14376403 CHEMBL485669 BXGC0011522 4-Methoxy-5-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,3-benzenediol C27H40O3 IYYFMQHGUZBMKD-MLAGYPMBSA-N COC1=C(O)C=C(O)C=C1C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C InChI=1S/C27H40O3/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-24-18-25(28)19-26(29)27(24)30-6/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ 4-methoxy-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]benzene-1,3-diol 412.6 14487957 CHEMBL484444 BXGC0011523 Anethofuran C10H16O DBDSRLQPJKTGQF-UHFFFAOYSA-N CC1OCC2C=C(C)CCC12 InChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3 3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran 152.23 131752931 BXGC0011524 Neoacrimarine E C35H35NO9 XFTQVQSYVLDGDM-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(=O)C1=C(N2)C(C2CC(C)(C)OC3=C2C(O)=C2C=CC(=O)OC2=C3C(C)(C)C=C)=C(OC)C=C1O InChI=1S/C35H35NO9/c1-9-34(2,3)26-31-17(11-13-22(38)44-31)30(40)24-18(15-35(4,5)45-33(24)26)23-21(42-7)14-19(37)25-28(23)36-27-16(29(25)39)10-12-20(41-6)32(27)43-8/h9-14,18,37,40H,1,15H2,2-8H3,(H,36,39) 1-hydroxy-4-[9-hydroxy-5,5-dimethyl-2-(2-methylbut-3-en-2-yl)-13-oxo-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1,3(8),9,11-tetraen-7-yl]-3,5,6-trimethoxy-9,10-dihydroacridin-9-one 613.65 102149716 BXGC0011525 N-(2,5-Dihydroxyphenyl)pyridinium(1+) C11H10NO2 BYQQTWROSPBRIU-UHFFFAOYSA-O OC1=CC(=C(O)C=C1)[N+]1=CC=CC=C1 InChI=1S/C11H9NO2/c13-9-4-5-11(14)10(8-9)12-6-2-1-3-7-12/h1-8H,(H-,13,14)/p+1 1-(2,5-dihydroxyphenyl)-1?f?-pyridin-1-ylium 188.2 411955 BXGC0011526 Dioxinoacrimarine A C29H23NO8 AEXHLHGCDOTWGS-ZHACJKMWSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C2=C(OC(C)(CO2)\C=C\C2=C(O)C=CC3=C2OC(=O)C=C3)C=C1 InChI=1S/C29H23NO8/c1-29(11-10-17-20(31)7-4-15-5-9-23(33)37-27(15)17)14-36-28-22(38-29)8-6-18-25(28)30(2)19-12-16(35-3)13-21(32)24(19)26(18)34/h4-13,31-32H,14H2,1-3H3/b11-10+ 9-hydroxy-2-[(E)-2-(7-hydroxy-2-oxo-2H-chromen-8-yl)ethenyl]-7-methoxy-2,5-dimethyl-2,3,5,10-tetrahydro-1,4-dioxa-5-azatetraphen-10-one 513.49 131752932 BXGC0011527 3beta-3-Lupanol C30H52O UBLNLUPLUKPSPP-UHFFFAOYSA-N CC(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12 InChI=1S/C30H52O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3 1,2,5,14,18,18-hexamethyl-8-(propan-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-17-ol 428.73 610269 BXGC0011528 Betavulgaroside II C41H60O15 JZICHZJWNUYONS-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C7OC(O)(C(OCC(O)=O)OC7C6O)C(O)=O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C41H60O15/c1-35(2)14-16-40(32(47)48)17-15-38(6)20(21(40)18-35)8-9-23-37(5)12-11-24(36(3,4)22(37)10-13-39(23,38)7)53-31-26(44)27-28(29(54-31)30(45)46)56-41(51,33(49)50)34(55-27)52-19-25(42)43/h8,21-24,26-29,31,34,44,51H,9-19H2,1-7H3,(H,42,43)(H,45 7-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-2-(carboxymethoxy)-3,8-dihydroxy-hexahydro-2H-pyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid 792.91 78422615 BXGC0011529 Isothankunic acid C30H48O6 BMPKVVLYKVNDQD-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35) 8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 504.7 12302703 BXGC0011530 Bismahanine C46H48N2O4 DUWZYYIUQUHQBX-UHFFFAOYSA-N CC(C)=CCCC1(C)OC2=C(C)C=C3C(NC4=CC(O)=C(C=C34)C3=C(O)C=CC4=C3NC3=C5C=CC(C)(CCC=C(C)C)OC5=C(C)C=C43)=C2C=C1 InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-40-34(22-28(6)43(30)51-45)32-23-35(38(50)24-36(32)47-40)39-37(49)14-13-29-33-21-27(5)44-31(41(33)48-42(29)39)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3 15-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-8-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.02,?.011,1?]heptadeca-1,3,7,9,11(16),12,14-heptaen-14-ol 692.88 10327320 BXGC0011531 Bismurrayaquinone A C26H16N2O4 FKJFKIPTKQPIFB-UHFFFAOYSA-N CC1=C(C(=O)C2=C(C3=CC=CC=C3N2)C1=O)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O InChI=1S/C26H16N2O4/c1-11-17(25(31)21-19(23(11)29)13-7-3-5-9-15(13)27-21)18-12(2)24(30)20-14-8-4-6-10-16(14)28-22(20)26(18)32/h3-10,27-28H,1-2H3 3-methyl-2-(3-methyl-1,4-dioxo-4,9-dihydro-1H-carbazol-2-yl)-4,9-dihydro-1H-carbazole-1,4-dione 420.42 10364815 BXGC0011532 Aegle marmelos Alkaloid C C23H27NO3 MLCNANOYWKNAAF-ZROIWOOFSA-N COC(CNC(=O)\C=C/C1=CC=CC=C1)C1=CC=C(OCC=C(C)C)C=C1 InChI=1S/C23H27NO3/c1-18(2)15-16-27-21-12-10-20(11-13-21)22(26-3)17-24-23(25)14-9-19-7-5-4-6-8-19/h4-15,22H,16-17H2,1-3H3,(H,24,25)/b14-9- (2Z)-N-(2-methoxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enamide 365.47 131752933 BXGC0011533 1,1'-Bis(2-hydroxy-3-methylcarbazole) C26H20N2O2 BZVSIHKEOLSGNL-UHFFFAOYSA-N CC1=CC2=C(NC3=CC=CC=C23)C(=C1O)C1=C(O)C(C)=CC2=C1NC1=CC=CC=C21 InChI=1S/C26H20N2O2/c1-13-11-17-15-7-3-5-9-19(15)27-23(17)21(25(13)29)22-24-18(12-14(2)26(22)30)16-8-4-6-10-20(16)28-24/h3-12,27-30H,1-2H3 1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol 392.45 10408200 BXGC0011534 3beta-12,21-Baccharadien-3-ol C30H50O PLCSXUZKJJNYDO-UHFFFAOYSA-N CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-29(7)22(20-27)11-12-24-28(6)16-14-25(31)26(3,4)23(28)13-17-30(24,29)8/h10-11,23-25,31H,9,12-20H2,1-8H3 1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol 426.72 131752934 BXGC0011535 Eremopetasidione C14H20O3 ZKOZDFWTXYIUDZ-UHFFFAOYSA-N CC1C(O)CCC2CC(=O)C(=CC12C)C(C)=O InChI=1S/C14H20O3/c1-8-12(16)5-4-10-6-13(17)11(9(2)15)7-14(8,10)3/h7-8,10,12,16H,4-6H2,1-3H3 3-acetyl-6-hydroxy-4a,5-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-one 236.31 72755911 BXGC0011536 (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid C30H48O6 SWKIMTSJFCDAEL-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC34C)C2C1O)C(O)=O InChI=1S/C30H48O6/c1-25(2)12-14-29(24(35)36)15-13-27(4)18(22(29)23(25)34)6-7-19-26(3)10-9-21(33)30(16-31,17-32)20(26)8-11-28(19,27)5/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36) 1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 504.7 131752936 BXGC0011537 Mukoenine A C18H19NO PURITTXNCHNYEP-UHFFFAOYSA-N CC(C)=CCC1=C2NC3=CC=CC=C3C2=CC(C)=C1O InChI=1S/C18H19NO/c1-11(2)8-9-14-17-15(10-12(3)18(14)20)13-6-4-5-7-16(13)19-17/h4-8,10,19-20H,9H2,1-3H3 3-methyl-1-(3-methylbut-2-en-1-yl)-9H-carbazol-2-ol 265.35 5209 CHEMBL4104856 BXGC0011538 Zanthobisquinolone C21H18N2O4 JCLGYGPWVWEPSU-UHFFFAOYSA-N CN1C(=O)C(CC2=C(O)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C12 InChI=1S/C21H18N2O4/c1-22-16-9-5-3-7-12(16)18(24)14(20(22)26)11-15-19(25)13-8-4-6-10-17(13)23(2)21(15)27/h3-10,24-25H,11H2,1-2H3 4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one 362.38 54688597 BXGC0011539 Murrastifoline F C28H24N2O2 OBQIZMYFDVTSTF-UHFFFAOYSA-N COC1=CC(C)=CC2=C1N(C1=CC=CC=C21)C1=C2C(NC3=CC=CC=C23)=C(OC)C=C1C InChI=1S/C28H24N2O2/c1-16-13-20-18-9-6-8-12-22(18)30(28(20)24(14-16)32-4)27-17(2)15-23(31-3)26-25(27)19-10-5-7-11-21(19)29-26/h5-15,29H,1-4H3 1-methoxy-9-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-9H-carbazole 420.5 10432278 BXGC0011540 Mukoenine B C23H25NO2 HYKYGURKMDNXGG-WJDWOHSUSA-N CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O InChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11- 1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde 347.45 131752937 BXGC0011541 Bikoeniquinone A C27H20N2O3 WNIJCVSAQYOBMV-UHFFFAOYSA-N COC1=C2NC3=CC=CC=C3C2=C(C(C)=C1)C1=C(C)C(=O)C2=C(NC3=CC=CC=C23)C1=O InChI=1S/C27H20N2O3/c1-13-12-19(32-3)24-22(15-8-4-6-10-17(15)28-24)20(13)21-14(2)26(30)23-16-9-5-7-11-18(16)29-25(23)27(21)31/h4-12,28-29H,1-3H3 2-(1-methoxy-3-methyl-9H-carbazol-4-yl)-3-methyl-4,9-dihydro-1H-carbazole-1,4-dione 420.46 BXGC0011542 4-Methoxybrassinin C12H14N2OS2 JVKOHVNWMQYCIN-UHFFFAOYSA-N COC1=CC=CC2=C1C(CNC(=S)SC)=CN2 InChI=1S/C12H14N2OS2/c1-15-10-5-3-4-9-11(10)8(6-13-9)7-14-12(16)17-2/h3-6,13H,7H2,1-2H3,(H,14,16) N-[(4-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide 266.38 11010948 BXGC0011543 Acrimarine N C32H31NO8 DRQKNTLMXYUGTO-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C(C(C=C(C)C)C3=C(OC)C=C4OC(=O)C=CC4=C3)=C(OC)C=C1N2C InChI=1S/C32H31NO8/c1-16(2)12-20(19-13-17-8-11-26(34)41-23(17)15-24(19)38-5)27-25(39-6)14-21-28(31(27)36)30(35)18-9-10-22(37-4)32(40-7)29(18)33(21)3/h8-15,20,36H,1-7H3 1-hydroxy-3,5,6-trimethoxy-2-[1-(7-methoxy-2-oxo-2H-chromen-6-yl)-3-methylbut-2-en-1-yl]-10-methyl-9,10-dihydroacridin-9-one 557.59 131752938 BXGC0011544 Dihydroxyacidissiminol C25H33NO5 GDCAKUNBXRNADM-NBVRZTHBSA-N C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC(O)C(C)(C)O InChI=1S/C25H33NO5/c1-18(22(27)17-23(28)25(2,3)30)14-16-31-21-11-9-19(10-12-21)13-15-26-24(29)20-7-5-4-6-8-20/h4-12,14,22-23,27-28,30H,13,15-17H2,1-3H3,(H,26,29)/b18-14+ N-[2-(4-{[(2E)-4,6,7-trihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}phenyl)ethyl]benzamide 427.53 101676196 CHEMBL4080888 BXGC0011545 Acidissiminol epoxide C25H31NO4 QQKKFVXSQXUHPI-NBVRZTHBSA-N C\C(=C/COC1=CC=C(CCNC(=O)C2=CC=CC=C2)C=C1)C(O)CC1OC1(C)C InChI=1S/C25H31NO4/c1-18(22(27)17-23-25(2,3)30-23)14-16-29-21-11-9-19(10-12-21)13-15-26-24(28)20-7-5-4-6-8-20/h4-12,14,22-23,27H,13,15-17H2,1-3H3,(H,26,28)/b18-14+ N-[2-(4-{[(2E)-5-(3,3-dimethyloxiran-2-yl)-4-hydroxy-3-methylpent-2-en-1-yl]oxy}phenyl)ethyl]benzamide 409.52 5363185 BXGC0011546 (R)-7'-O-Methylmarmin C20H26O5 HODOWBFKRLQCBH-SDNWHVSQSA-N COC(C)(C)C(O)CC\C(C)=C\COC1=CC=C2C=CC(=O)OC2=C1 InChI=1S/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+ 7-{[(2E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one 346.42 131752939 BXGC0011547 (R)-6'-O-Formylmarmin C20H24O6 DDOGXGOJGIHGOH-GXDHUFHOSA-N C\C(CCC(OC=O)C(C)(C)O)=C/COC1=CC=C2C=CC(=O)OC2=C1 InChI=1S/C20H24O6/c1-14(4-8-18(25-13-21)20(2,3)23)10-11-24-16-7-5-15-6-9-19(22)26-17(15)12-16/h5-7,9-10,12-13,18,23H,4,8,11H2,1-3H3/b14-10+ (6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxo-2H-chromen-7-yl)oxy]oct-6-en-3-yl formate 360.4 131752940 BXGC0011548 Methyl helianthenoate F glucoside C17H22O8 KMCLOJYUKASTFN-VURMDHGXSA-N COC(=O)CCC#CC#C\C=C/COC1OC(CO)C(O)C(O)C1O InChI=1S/C17H22O8/c1-23-13(19)9-7-5-3-2-4-6-8-10-24-17-16(22)15(21)14(20)12(11-18)25-17/h6,8,12,14-18,20-22H,7,9-11H2,1H3/b8-6- methyl (8Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-8-en-4,6-diynoate 354.35 131752941 BXGC0011549 Kaempferol 3-(2-feruloylsophoroside) 7-glucoside C43H48O24 QHJVKUDIQWLPMG-YCRREMRBSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1 InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)48)3-9-27(50)65-39-34(56)30(52)25(14-45)63-42(39)67-40-35(57)31(53)26(15-46)64-43(40)66-38-32(54)28-21(49)11-19(60-41-36(58)33(55)29(51)24(13-44)62-41)12-23(28)61-37(38)17-4-6-18(47)7-5-17/h2-12,24-26,29-31,33-3 2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 948.83 131752943 BXGC0011550 Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside C42H46O23 CSGSYHAZGDVQGA-XCVCLJGOSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C42H46O23/c43-13-23-28(50)32(54)35(57)40(60-23)58-20-11-21(48)27-22(12-20)59-36(17-4-8-19(47)9-5-17)37(31(27)53)64-42-39(34(56)30(52)25(15-45)62-42)65-41-38(33(55)29(51)24(14-44)61-41)63-26(49)10-3-16-1-6-18(46)7-2-16/h1-12,23-25,28-30,32-35,38-4 2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 918.8 131752944 BXGC0011551 Kaempferide 3-rhamnoside C22H22O10 NUFNGCDVYZKSKE-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 446.4 74978151 BXGC0011552 Kaempferide 3-[rhamnopyranosyl-(1->6)-glucoside] 7-rhamnoside C34H42O19 SUZMJMMFSPJQFB-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C34H42O19/c1-11-20(36)24(40)27(43)32(48-11)47-10-18-22(38)26(42)29(45)34(52-18)53-31-23(39)19-16(35)8-15(50-33-28(44)25(41)21(37)12(2)49-33)9-17(19)51-30(31)13-4-6-14(46-3)7-5-13/h4-9,11-12,18,20-22,24-29,32-38,40-45H,10H2,1-3H3 5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 754.69 131752945 BXGC0011553 Vinaginsenoside R7 C53H90O22 ZXPNUZXGLAHYEE-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-46-42(67)38(63)35(60)27(19-54)69-46)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)72-47-43(39(64)36(61)28(20-55)70-47)74-48-44(40(65)37(62)29(21-56)71-48)73-45-41(66)34(59)26(58)22-6 2-[(2-{5-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-(h 1079.27 85106354 BXGC0011554 [7]-Paradol C18H28O3 CNKCFVAEACZBPL-UHFFFAOYSA-N CCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)undecan-3-one 292.41 13733135 50231174 CHEMBL431200 BXGC0011555 Caffeoylcycloartenol C39H56O4 QKNCKSQAXGWPIK-FOWTUZBSSA-N CC(CCC=C(C)C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C4(C)C InChI=1S/C39H56O4/c1-25(2)9-8-10-26(3)28-17-19-37(7)32-15-14-31-35(4,5)33(18-20-38(31)24-39(32,38)22-21-36(28,37)6)43-34(42)16-12-27-11-13-29(40)30(41)23-27/h9,11-13,16,23,26,28,31-33,40-41H,8,10,14-15,17-22,24H2,1-7H3/b16-12+ 7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,?.012,1?]octadecan-6-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 588.86 14156424 BXGC0011556 Quinoside A C53H86O23 UCOFFSFKNNIOHI-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(1 3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,1 1091.24 15625674 BXGC0011557 5,7-Dihydroxy-3',4'-dimethoxy-5'-prenylflavanone C22H24O6 LMJYCCOYYJEVOW-UHFFFAOYSA-N COC1=C(OC)C(CC=C(C)C)=CC(=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C22H24O6/c1-12(2)5-6-13-7-14(8-20(26-3)22(13)27-4)18-11-17(25)21-16(24)9-15(23)10-19(21)28-18/h5,7-10,18,23-24H,6,11H2,1-4H3 2-[3,4-dimethoxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 384.42 42608012 BXGC0011558 Phytolaccoside I C47H74O19 ZIGYVPCMVRRVNL-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CCC5(CCC43C)C(O)=O)C(O)=O)C2(C)CO)C(O)C(O)C1O InChI=1S/C47H74O19/c1-21-29(51)32(54)34(56)37(62-21)65-36-33(55)31(53)25(18-48)63-39(36)66-35-30(52)24(50)19-61-38(35)64-28-10-11-43(3)26(44(28,4)20-49)9-12-46(6)27(43)8-7-22-23-17-42(2,40(57)58)13-15-47(23,41(59)60)16-14-45(22,46)5/h7,21,23-39,48-56H,8-2 10-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarbox 943.08 131752946 BXGC0011559 Dehydropipernonaline C21H25NO3 KAYVDASZRFLFRZ-PQECNABGSA-N O=C(\C=C\C=C\CC\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2+,10-6+,11-7+ (2E,4E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,4,8-trien-1-one 339.43 6439947 CHEMBL483708 BXGC0011560 Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside) C33H40O18 CVXKGASPLHAFDX-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC2OC(CO)C(OC(=O)CC(C)(O)CC(O)=O)C(O)C2O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36) 5-[(6-{[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 724.66 73092145 BXGC0011561 3'-Methylgancaonin P C21H20O7 UXTFKMCFQVSJLL-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O InChI=1S/C21H20O7/c1-10(2)4-6-12-14(23)9-16-17(18(12)24)19(25)20(26)21(28-16)11-5-7-13(22)15(8-11)27-3/h4-5,7-9,22-24,26H,6H2,1-3H3 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 384.38 5317483 BXGC0011562 Isosyringinoside C23H34O14 RYVGCUJETSKZDU-ARJAWSKDSA-N COC1=CC(\C=C/COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-34-22-19(30)17(28)15(26)13(8-24)35-22)7-12(33-2)21(11)37-23-20(31)18(29)16(27)14(9-25)36-23/h3-4,6-7,13-20,22-31H,5,8-9H2,1-2H3/b4-3- 2-{[(2Z)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 534.51 131752947 BXGC0011563 Nb-Palmitoyltryptamine C26H42N2O YZWBXGMMZOEBAN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 InChI=1S/C26H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h15-18,22,28H,2-14,19-21H2,1H3,(H,27,29) N-[2-(1H-indol-3-yl)ethyl]hexadecanamide 398.62 3726592 CHEMBL491543 BXGC0011564 Nb-Stearoyltryptamine C28H46N2O AIIVCXFBTONHDU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31) N-[2-(1H-indol-3-yl)ethyl]octadecanamide 426.68 11796710 CHEMBL491707 BXGC0011565 Nb-Arachidoyltryptamine C30H50N2O PMYMGHIVWFOOOS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33) N-[2-(1H-indol-3-yl)ethyl]icosanamide 454.73 10127573 CHEMBL491708 BXGC0011566 Nb-Tricosanoyltryptamine C33H56N2O XJUYJAIYKWBPLY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 InChI=1S/C33H56N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-33(36)34-28-27-30-29-35-32-25-23-22-24-31(30)32/h22-25,29,35H,2-21,26-28H2,1H3,(H,34,36) N-[2-(1H-indol-3-yl)ethyl]tricosanamide 496.81 10625101 CHEMBL491163 BXGC0011567 Nb-Lignoceroyltryptamine C34H58N2O LQPINJBBNVSTDE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37) N-[2-(1H-indol-3-yl)ethyl]tetracosanamide 510.84 10174581 CHEMBL492171 BXGC0011568 Nb-Pentacosanoyltryptamine C35H60N2O CMFSUURRQYFHDN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 InChI=1S/C35H60N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-35(38)36-30-29-32-31-37-34-27-25-24-26-33(32)34/h24-27,31,37H,2-23,28-30H2,1H3,(H,36,38) N-[2-(1H-indol-3-yl)ethyl]pentacosanamide 524.86 10792189 CHEMBL521635 BXGC0011569 Nb-Hexacosanoyltryptamine C36H62N2O RBGZJJPNEDSXQH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2 InChI=1S/C36H62N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-36(39)37-31-30-33-32-38-35-28-26-25-27-34(33)35/h25-28,32,38H,2-24,29-31H2,1H3,(H,37,39) N-[2-(1H-indol-3-yl)ethyl]hexacosanamide 538.89 10530465 CHEMBL490523 BXGC0011570 2,3-Butanediol glucoside C10H20O7 ZLXYJEYKAQYNPV-UHFFFAOYSA-N CC(O)C(C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C10H20O7/c1-4(12)5(2)16-10-9(15)8(14)7(13)6(3-11)17-10/h4-15H,3H2,1-2H3 2-[(3-hydroxybutan-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 252.26 78171387 BXGC0011571 D-Malic acid p-coumarate C13H12O7 QVPHNABUSKBIMG-ZZXKWVIFSA-N OC(=O)CC(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+ 2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid 280.23 45359757 BXGC0011572 Tryptophol [xylosyl-(1->6)-glucoside] C21H29NO10 ONVGARFWQRCLML-UHFFFAOYSA-N OC1COC(OCC2OC(OCCC3=CNC4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O InChI=1S/C21H29NO10/c23-13-8-30-20(18(27)15(13)24)31-9-14-16(25)17(26)19(28)21(32-14)29-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,13-28H,5-6,8-9H2 2-[2-(1H-indol-3-yl)ethoxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 455.46 131752948 BXGC0011573 (9Z)-Lycopene C40H56 OAIJSZIZWZSQBC-VAXROGIDSA-N CC(C)=CCC\C(C)=C/C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C=C(\C)CCC=C(C)C InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15-,26-16+,31-17+,32-18-,35-21+,36-22-,37-27+,38-28-,39-29-,40-30+ (6Z,8Z,10E,12E,14Z,16E,18E,20Z,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene 536.87 BXGC0011574 Medinoside E C54H88O23 MKVWMTXPXIMJMK-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C54H88O23/c1-22-31(59)34(62)39(67)45(70-22)75-41-35(63)32(60)25(19-55)71-46(41)76-42-36(64)33(61)26(20-56)72-47(42)77-43-38(66)37(65)40(44(68)69)74-48(43)73-30-12-13-51(5)27(52(30,6)21-57)11-14-54(8)28(51)10-9-23-24-17-49(2,3)18-29(58)50(24,4)15- 5-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10 1105.26 73814680 BXGC0011575 Scutellarein 7-glucuronosyl-(1->2)-glucuronide C27H26O18 IBLZNWWZRXJQAK-UHFFFAOYSA-N OC1C(O)C(OC2C(O)C(O)C(OC2OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)OC(C1O)C(O)=O InChI=1S/C27H26O18/c28-8-3-1-7(2-4-8)10-5-9(29)13-11(41-10)6-12(14(30)15(13)31)42-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-28,30-36H,(H,37,38)(H,39,40) 6-[(6-carboxy-2-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 638.48 74977848 BXGC0011576 (2S,3S,4R)-3,4,4',7-Tetrahydroxyflavan C15H14O5 NTLUSUFJOUMRLA-UHFFFAOYSA-N OC1C(O)C2=CC=C(O)C=C2OC1C1=CC=C(O)C=C1 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,13-19H 2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol 274.27 13886894 BXGC0011577 N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin C12H21NO8S HXMZQSGMNGTGGB-UHFFFAOYSA-N OC1COC(O)(CNC(CS(=O)CC=C)C(O)=O)C(O)C1O InChI=1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18) 3-(prop-2-ene-1-sulfinyl)-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}propanoic acid 339.36 75052012 BXGC0011578 N-Feruloylaspartic acid C14H15NO7 SLAOOTKASUKZIE-HWKANZROSA-N COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O InChI=1S/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)/b5-3+ 2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid 309.27 24891364 BXGC0011579 Rheinoside C C27H30O15 GLHYGFIHRKNBBP-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O15/c28-6-13-18(31)21(34)23(36)25(40-13)15-9-2-1-3-12(41-27-24(37)22(35)19(32)14(7-29)42-27)17(9)20(33)16-10(15)4-8(26(38)39)5-11(16)30/h1-5,13-15,18-19,21-25,27-32,34-37H,6-7H2,(H,38,39) 4-hydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid 594.52 13888128 BXGC0011580 3-[4-Hydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propenal C14H16O2 FNDJBOATFIWAJR-ONEGZZNKSA-N CC(C)=CCC1=C(O)C=CC(\C=C\C=O)=C1 InChI=1S/C14H16O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h3-6,8-10,16H,7H2,1-2H3/b4-3+ (2E)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-enal 216.28 6443694 CHEMBL466435 BXGC0011581 O-Ethylcubebin C22H24O6 DPOGOONVHHNDDP-UHFFFAOYSA-N CCOC1OCC(CC2=CC3=C(OCO3)C=C2)C1CC1=CC2=C(OCO2)C=C1 InChI=1S/C22H24O6/c1-2-23-22-17(8-15-4-6-19-21(10-15)28-13-26-19)16(11-24-22)7-14-3-5-18-20(9-14)27-12-25-18/h3-6,9-10,16-17,22H,2,7-8,11-13H2,1H3 5-{[4-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethoxyoxolan-3-yl]methyl}-2H-1,3-benzodioxole 384.42 13939336 BXGC0011582 Cycloaltilisin C26H26O7 RVJOJRVPGYKMQS-UHFFFAOYSA-N COC1=C(O)C=C2C(OC(C=C(C)C)C3=C2OC2=C(CC=C(C)C)C(O)=CC(O)=C2C3=O)=C1 InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-20(31-5)17(28)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3 1,3,7-trihydroxy-8-methoxy-4-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one 450.48 44258301 BXGC0011583 Heteroflavanone B C24H28O7 CQHDMUSZBYPHBO-UHFFFAOYSA-N COC1=CC(OC)=C(C2CC(=O)C3=C(O2)C(CC=C(C)C)=C(OC)C=C3O)C(OC)=C1 InChI=1S/C24H28O7/c1-13(2)7-8-15-18(28-4)11-16(25)22-17(26)12-21(31-24(15)22)23-19(29-5)9-14(27-3)10-20(23)30-6/h7,9-11,21,25H,8,12H2,1-6H3 5-hydroxy-7-methoxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 428.47 42608026 BXGC0011584 3-O-Methyluralenol C21H20O7 VCKYLOIMXUHPDA-UHFFFAOYSA-N COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(CC=C(C)C)=C1 InChI=1S/C21H20O7/c1-10(2)4-5-11-6-12(7-15(24)18(11)25)20-21(27-3)19(26)17-14(23)8-13(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3 2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3-methoxy-4H-chromen-4-one 384.38 5315127 BXGC0011585 3',6-Disinapoylsucrose C34H42O19 FHIJMQWMMZEFBL-KQQUZDAGSA-N COC1=CC(\C=C\C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+ {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 754.69 131752949 BXGC0011586 Purpureacin 2 C37H66O8 DDFDZKSKODBLSR-UHFFFAOYSA-N CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCC(O)CCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-19-29(38)16-13-10-9-11-14-17-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3 5-methyl-3-(2,10,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one 638.92 3728292 BXGC0011587 15-Oxo-21-hydroxymabiogenin 3-[rhamnosyl-(1->6)-glucoside] C42H66O15 XSSCNYMOFYTAGP-PEFDFOJDSA-N [H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(CO)OC(=O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C InChI=1S/C42H66O15/c1-19(2)9-12-26-42(18-43)27(34(50)55-26)21-10-11-24-39(6)15-14-25(38(4,5)23(39)13-16-40(24,7)41(21,8)37(51)57-42)56-36-33(49)31(47)29(45)22(54-36)17-52-35-32(48)30(46)28(44)20(3)53-35/h9,20-33,35-36,43-49H,10-18H2,1-8H3/t20-,21+,22+,23? (1R,2R,5S,6R,9S,10R,14R,17S)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.02,1?.0? 810.96 131752950 BXGC0011588 Jujuboside B1 C52H84O21 OAVAUZCEOWCYCC-UHFFFAOYSA-N CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-6 2-[(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,1?.02,11.0?,1?.01?,2?]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-m 1045.21 73156987 BXGC0011589 Quercetin 3-(2-caffeoylsophoroside) 7-glucoside C42H46O25 QBXRXORKIXERDE-QHHAFSJGSA-N OCC1OC(OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC(=O)\C=C\C4=CC(O)=C(O)C=C4)C3=O)=C2)C(O)C(O)C1O InChI=1S/C42H46O25/c43-11-23-28(52)32(56)35(59)40(62-23)60-16-9-21(50)27-22(10-16)61-36(15-3-5-18(47)20(49)8-15)37(31(27)55)66-42-39(34(58)30(54)25(13-45)64-42)67-41-38(33(57)29(53)24(12-44)63-41)65-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-3 2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 950.8 131752951 BXGC0011590 Quercetin 3-(2-feruloylsophoroside) 7-glucoside C43H48O25 CBQWFAOISQNPIK-XVNBXDOJSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1 InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)66-39-34(57)30(53)25(13-45)64-42(39)68-40-35(58)31(54)26(14-46)65-43(40)67-38-32(55)28-21(50)10-17(61-41-36(59)33(56)29(52)24(12-44)63-41)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,3 2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoat 964.83 44259208 BXGC0011591 Vinaginsenoside R4 C48H82O19 UOJAEODBOCLNBU-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(44(3,4)40(45)24(53)17-47(28,46)7)65-43-39(36(59)33(56)27(20-51)64-43)66-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11- 2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-8,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-tri 963.15 5176390 BXGC0011592 (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] C27H46O10 ATWXTQLIHDYQCP-FOWTUZBSSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C1O InChI=1S/C27H46O10/c1-7-27(6,13-9-12-16(4)11-8-10-15(2)3)37-26-24(22(32)20(30)18(14-28)35-26)36-25-23(33)21(31)19(29)17(5)34-25/h7,10,12,17-26,28-33H,1,8-9,11,13-14H2,2-6H3/b16-12+ 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 530.65 14060449 BXGC0011593 (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside] C33H56O14 NLQYAUOYHNMEPR-GHRIWEEISA-N CC1OC(OC2C(C)OC(OC3C(O)C(O)C(CO)OC3OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H56O14/c1-8-33(7,14-10-13-17(4)12-9-11-16(2)3)47-32-29(24(38)22(36)20(15-34)44-32)46-31-27(41)25(39)28(19(6)43-31)45-30-26(40)23(37)21(35)18(5)42-30/h8,11,13,18-32,34-41H,1,9-10,12,14-15H2,2-7H3/b17-13+ 2-[(6-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 676.79 14060453 BXGC0011594 (S)-Nerolidol 3-O-[a-L-rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->6)-b-D-glucopyranoside] C33H56O14 HIAIQDVRFUXFLS-GHRIWEEISA-N CC1OC(OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H56O14/c1-8-33(7,14-10-13-17(4)12-9-11-16(2)3)47-32-27(40)24(37)22(35)20(45-32)15-42-30-28(41)25(38)29(19(6)44-30)46-31-26(39)23(36)21(34)18(5)43-31/h8,11,13,18-32,34-41H,1,9-10,12,14-15H2,2-7H3/b17-13+ 2-({4,5-dihydroxy-2-methyl-6-[(3,4,5-trihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl)methoxy]oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol 676.79 131752952 BXGC0011595 (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] C39H66O18 RTDSIIMUYUALQO-NBVRZTHBSA-N CC1OC(OCC2OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-34(28(45)25(42)22(54-38)16-50-35-30(47)26(43)23(40)19(5)51-35)56-37-32(49)29(46)33(21(7)53-37)55-36-31(48)27(44)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14+ 2-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol 822.93 14060445 BXGC0011596 (S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-[4-(4-hydroxy-3-methoxycinnamoyl)-(E)-a-L-rhamnopyranosyl-(1->6)]-b-D-glucopyranoside] C49H74O21 MMELJFGHYBXHPP-ZNPGHRJPSA-N COC1=CC(\C=C\C(=O)OC2C(C)OC(OCC3OC(OC(C)(CC\C=C(/C)CCC=C(C)C)C=C)C(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)=CC=C1O InChI=1S/C49H74O21/c1-10-49(8,20-12-15-24(4)14-11-13-23(2)3)70-48-44(69-47-41(60)38(57)43(27(7)65-47)68-46-39(58)35(54)33(52)25(5)63-46)36(55)34(53)31(66-48)22-62-45-40(59)37(56)42(26(6)64-45)67-32(51)19-17-28-16-18-29(50)30(21-28)61-9/h10,13,15-19,21,25- 6-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-{[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 999.1 131752953 BXGC0011597 Caraganoside A C52H84O21 MLIQJRVPWRKGIO-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-4 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro 1045.21 73092974 BXGC0011598 Araloside G C54H88O23 MUJBUNJXXCRGGT-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-40(67)37(64)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-41(68)43(76-45-39(66)36(63)33(60)26(20-56)71-45)42(28(22-58)73-47)75-44-38(65)35(62)32(59)2 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-hydroxy-6-(hydroxymethyl)-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a- 1105.26 73800026 BXGC0011599 Oleanolic acid 3-glucuronide C36H56O9 IUCHKMAZAWJNBJ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43) 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 632.82 5104673 BXGC0011600 Elatoside E C46H74O16 QISCHUABGXFSHX-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)60-39-36(62-37-33(53)30(50)24(48)20-57-37)35(25(49)21-58-39)61-38-34(54)32(52)31(51)26(19-47)59-38/h8,23-39,47-54H,9-21H2,1-7H3,(H,55 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 883.07 78174063 BXGC0011601 Tarasaponin IV C53H84O23 XYCUSPPPIYQSLD-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-40(74-44-36(63)33(60)30(57)24(19-54)69-44)38(65)39(41(75-46)42(66)67)73-43-35(62)32(59)26(2 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[3,4,5-tri 1089.22 76394408 BXGC0011602 Elatoside K C53H84O23 CAVHSWOJPOOWEG-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-41(75-43-35(62)30(57)24(56)21-69-43)39(38(65)40(74-46)42(66)67)73-44-36(63)33(60)31(58)25(1 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-tr 1089.22 14309061 BXGC0011603 Stipuleanoside R2 C53H84O23 ZVGISQJHCGILNM-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-38(65)39(73-44-36(63)33(60)30(57)24(19-54)69-44)40(41(75-46)42(66)67)74-43-35(62)32(59)26(2 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-4-{[3,4,5-tri 1089.22 74029835 BXGC0011604 Tarasaponin I C47H74O18 LCTCCRXVCJMLTE-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-33(55)34(63-39-32(54)30(52)29(51)24(19-48)61-39)35(36(65-40)37(56)57)64-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-55H,9-2 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 927.08 131752954 BXGC0011605 28-Glucuronyloleanolic acid 3-[galactosyl-(1->3)-glucoside] C48H76O19 ZUBCYPGJTYQRFX-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-34(57)31(54)32(55)37(66-40)38(59)60)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(29(52)24(20-50)63-41)65-39-33(56)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 6-(10-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxy 957.11 131752955 BXGC0011606 Elatoside D C54H86O24 YSCJAYPKBYRXEZ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(77-45-37(65)34(62)31(59)25(20-56)72-45)40(39(67)41(76-47)43(68)69)75-44-36(64)33(61)30(5 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane- 1119.25 14488085 BXGC0011607 28-Glucosyloleanolic acid 3-[rhamnosyl-(1->2)-galactosyl-(1->3)-glucuronide] C54H84O24 IMPZGAYJJGGWNV-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)=O)C(O)C(O)C1O InChI=1S/C54H84O24/c1-21-28(56)30(58)34(62)44(71-21)77-41-33(61)32(60)39(42(66)67)76-47(41)74-38-36(64)40(43(68)69)75-46(37(38)65)73-27-12-13-51(6)25(50(27,4)5)11-14-53(8)26(51)10-9-22-23-19-49(2,3)15-17-54(23,18-16-52(22,53)7)48(70)78-45-35(63)31(59)29(5 6-[(2-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-carboxy-3,5-dihydroxyoxan-4-yl)oxy]-3,4-dihydroxy-5-[(3,4,5-trihydrox 1117.23 131752956 BXGC0011608 Oleanolic acid 3-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] C48H78O17 NOVVFAYZUXDXOX-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(OCC3OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(CCC65C)C(O)=O)C4(C)C)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O InChI=1S/C48H78O17/c1-22-30(50)32(52)35(55)40(61-22)65-38-25(20-49)62-39(37(57)34(38)54)60-21-26-31(51)33(53)36(56)41(63-26)64-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,42(58)59)18-16-46(23,47)7/h9,22,24-41,49-57H,10-21H 10-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic ac 927.12 131752957 BXGC0011609 Myricetin 3-robinobioside C27H30O17 QCIILLDRJZPUDI-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3 5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 626.52 73803273 BXGC0011610 Piceatannol 4'-galloylglucoside C27H26O13 WBKDRBRGYHZWCT-UPHRSURJSA-N OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C1O InChI=1S/C27H26O13/c28-15-5-13(6-16(29)10-15)2-1-12-3-4-20(17(30)7-12)39-27-25(36)24(35)23(34)21(40-27)11-38-26(37)14-8-18(31)22(33)19(32)9-14/h1-10,21,23-25,27-36H,11H2/b2-1- (6-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate 558.49 131752958 BXGC0011611 Piceatannol 4'-glucoside C20H22O9 OLCVEOSSVCAFGR-UPHRSURJSA-N OCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1- 2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 406.38 131752959 BXGC0011612 O-Geranylvanillin C18H24O3 SRLAFDUAEAXGBA-XNTDXEJSSA-N COC1=C(OC\C=C(/C)CCC=C(C)C)C=CC(C=O)=C1 InChI=1S/C18H24O3/c1-14(2)6-5-7-15(3)10-11-21-17-9-8-16(13-19)12-18(17)20-4/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+ 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-3-methoxybenzaldehyde 288.38 6444289 CHEMBL447451 BXGC0011613 Linusitamarin C17H22O9 USFDIQKRDRIDPN-ARJAWSKDSA-N COC(=O)\C=C/C1=CC(OC)=CC(OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C17H22O9/c1-23-10-5-9(3-4-13(19)24-2)6-11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3-7,12,14-18,20-22H,8H2,1-2H3/b4-3- methyl (2Z)-3-(3-methoxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate 370.35 131752960 BXGC0011614 Dihydroconiferyl alcohol C10H14O3 MWOMNLDJNQWJMK-UHFFFAOYSA-N COC1=C(O)C=CC(CCCO)=C1 InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3 4-(3-hydroxypropyl)-2-methoxyphenol 182.22 16822 CHEMBL4207816 BXGC0011615 1-O-2'-Hydroxy-4'-methoxycinnamoyl-b-D-glucose C16H20O9 VUSUWXXWRAWGIH-HWKANZROSA-N COC1=CC(O)=C(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C16H20O9/c1-23-9-4-2-8(10(18)6-9)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+ 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate 356.32 131752961 BXGC0011616 2-O-Caffeoyltartronic acid C12H10O8 URLZWXXTZHVFBD-DUXPYHPUSA-N OC(=O)C(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C12H10O8/c13-7-3-1-6(5-8(7)14)2-4-9(15)20-10(11(16)17)12(18)19/h1-5,10,13-14H,(H,16,17)(H,18,19)/b4-2+ 2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanedioic acid 282.2 131752962 BXGC0011617 Corossoline C35H64O6 KIVFDUPDPLNWSU-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCCCC1=C(C)COC1=O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-21-29(36)20-15-12-11-13-16-22-30-28(2)27-40-35(30)39/h29,31-34,36-38H,3-27H2,1-2H3 3-{8,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-4-methyl-2,5-dihydrofuran-2-one 580.88 131752963 BXGC0011618 Capsicoside D C62H104O33 LBLYBYTZXWQUGX-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O InChI=1S/C62H104O33/c1-22(20-83-54-46(78)41(73)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)43(75)51(35(19-67)89-56)92-59-53(52(40(72)33(17-65)88-59)93-55-45(77)37(69)29(68)21-84-55) 2-{[6-({2-[(4,5-dihydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5 1377.47 131752964 BXGC0011619 Icariside D1 C19H28O10 GZSQKOFXMZDKPV-UHFFFAOYSA-N OCC1(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C1O InChI=1S/C19H28O10/c20-9-19(25)10-28-18(16(19)24)27-8-12-13(21)14(22)15(23)17(29-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 416.42 BXGC0011620 Dimethylstrobochrysin C18H16O4 LDGCKWYSZUGWHS-UHFFFAOYSA-N COC1=CC2=C(C(=O)C=C(O2)C2=CC=CC=C2)C(OC)=C1C InChI=1S/C18H16O4/c1-11-14(20-2)10-16-17(18(11)21-3)13(19)9-15(22-16)12-7-5-4-6-8-12/h4-10H,1-3H3 5,7-dimethoxy-6-methyl-2-phenyl-4H-chromen-4-one 296.32 44257640 50338978 CHEMBL1685069 BXGC0011621 Quinquenoside R1 C56H94O24 SNHCPECPLQRJNL-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C56H94O24/c1-24(2)11-10-15-56(9,80-50-46(71)42(67)39(64)31(77-50)23-73-48-44(69)40(65)36(61)28(20-57)74-48)26-12-17-55(8)35(26)27(60)19-33-53(6)16-14-34(52(4,5)32(53)13-18-54(33,55)7)78-51-47(43(68)37(62)29(21-58)75-51)79-49-45(70)41(66)38(63)30( {6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3- 1151.33 131752965 BXGC0011622 Isoschaftoside 4'-glucoside C32H38O19 JUJNPKAGUBZERG-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2 5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one 726.63 74977488 BXGC0011623 3',4',7-Trimethylgossypetin C18H16O8 WQQCLPYPEXSIFI-UHFFFAOYSA-N COC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(OC)=C(OC)C=C1 InChI=1S/C18H16O8/c1-23-10-5-4-8(6-11(10)24-2)17-16(22)15(21)13-9(19)7-12(25-3)14(20)18(13)26-17/h4-7,19-20,22H,1-3H3 2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-7-methoxy-4H-chromen-4-one 360.31 5488152 BXGC0011624 Schaftoside 4'-glucoside C32H38O19 RQNICSULQVIVER-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OC(CO)C(O)C(O)C4O)=C(O)C(C4OCC(O)C(O)C4O)=C3O2)C(O)C(O)C1O InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)17-22(40)16-11(35)5-13(49-29(16)18(23(17)41)30-26(44)19(37)12(36)8-47-30)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one 726.63 74977489 BXGC0011625 Hypochoeroside A C21H32O9 CPKWYFUGBHLPGR-SXFWLWNESA-N CC1C2C(OC1=O)\C=C(C)\C(O)C\C=C(C)\CC2OC1OC(CO)C(O)C(O)C1O InChI=1S/C21H32O9/c1-9-4-5-12(23)10(2)7-14-16(11(3)20(27)28-14)13(6-9)29-21-19(26)18(25)17(24)15(8-22)30-21/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+ 9-hydroxy-3,6,10-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one 428.47 BXGC0011626 Phytolaccoside D2 C42H66O15 CTWMGJMDAUJZDO-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)56-34-32(28(46)23(45)19-54-34)57-33-31(49)30(48)29(47)24(18-43)55-33/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51) 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 810.96 13878346 BXGC0011627 Glycyrrhetic acid C30H46O4 MPDGHEJMBKOTSU-YKLVYJNSSA-N [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid 470.69 10114 CBW 50233538 CHEMBL230006 BXGC0011628 Theasaponin B1 C65H94O27 DTIRRQKBWVMPSW-OBGWFSINSA-N CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)8 6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy 1307.43 131752967 BXGC0011629 Deltoside C51H82O23 YPCSVWREJGHDEO-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(COC2OC(CO)C(O)C(O)C2O)CO1 InChI=1S/C51H82O23/c1-20-32-28(74-51(20)12-7-22(19-66-51)18-65-45-39(61)37(59)34(56)29(15-52)69-45)14-27-25-6-5-23-13-24(8-10-49(23,3)26(25)9-11-50(27,32)4)68-48-44(73-46-40(62)36(58)33(55)21(2)67-46)42(64)43(31(17-54)71-48)72-47-41(63)38(60)35(57)30(16-5 2-{[4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[7',9',13'-trimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-( 1063.18 131752968 BXGC0011630 (E)-10-Oxo-8-decenoic acid C10H16O3 YUAQBOMIASXPQW-FNORWQNLSA-N OC(=O)CCCCCC\C=C\C=O InChI=1S/C10H16O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h5,7,9H,1-4,6,8H2,(H,12,13)/b7-5+ (8E)-10-oxodec-8-enoic acid 184.23 12431569 BXGC0011631 10-Octacosene-1,12-diol C28H56O2 APNXBSZKFIAFGU-WNAAXNPUSA-N CCCCCCCCCCCCCCCCC(O)\C=C\CCCCCCCCCO InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-22-25-28(30)26-23-20-17-14-12-15-18-21-24-27-29/h23,26,28-30H,2-22,24-25,27H2,1H3/b26-23+ (10E)-octacos-10-ene-1,12-diol 424.74 131752969 BXGC0011632 25-Methyl-10-triacontanone C31H62O BRSOYKIAEJTKCP-UHFFFAOYSA-N CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(C)CCCCC InChI=1S/C31H62O/c1-4-6-8-9-16-20-24-28-31(32)29-25-21-18-15-13-11-10-12-14-17-19-23-27-30(3)26-22-7-5-2/h30H,4-29H2,1-3H3 25-methyltriacontan-10-one 450.82 86172607 BXGC0011633 20-Tetracosene-1,18-diol C24H48O2 JYZDOSWMZPZDMV-JJPRUIFNSA-N CCC\C=C\CC(O)CCCCCCCCCCCCCCCCCO InChI=1S/C24H48O2/c1-2-3-4-18-21-24(26)22-19-16-14-12-10-8-6-5-7-9-11-13-15-17-20-23-25/h4,18,24-26H,2-3,5-17,19-23H2,1H3/b18-4+ (20E)-tetracos-20-ene-1,18-diol 368.64 131752970 BXGC0011634 2,4-Heptadecanedione C17H32O2 VZRNDOSIHXJXCH-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)CC(C)=O InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16(2)18/h3-15H2,1-2H3 heptadecane-2,4-dione 268.43 116363 BXGC0011635 (all-E)-1,7-bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one C19H16O3 PALMCMYYFAHUGA-ZRFKDBLFSA-N OC1=CC=C(\C=C\C=C\C(=O)\C=C/C2=CC=C(O)C=C2)C=C1 InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H/b3-1+,4-2+,10-7- (1Z,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one 292.33 131752971 BXGC0011636 3',4',5'-Trimethoxycinnamyl alcohol C12H16O4 HZDDMDAKGIRCPP-PLNGDYQASA-N COC1=CC(\C=C/CO)=CC(OC)=C1OC InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4- (2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol 224.25 102246983 BXGC0011637 3',4',5'-Trimethoxycinnamyl alcohol acetate C14H18O5 IMLQOKDTSYBFHF-WAYWQWQTSA-N COC1=CC(\C=C/COC(C)=O)=CC(OC)=C1OC InChI=1S/C14H18O5/c1-10(15)19-7-5-6-11-8-12(16-2)14(18-4)13(9-11)17-3/h5-6,8-9H,7H2,1-4H3/b6-5- (2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-yl acetate 266.29 131752972 BXGC0011638 3-(3-Methoxy-4,5-methylenedioxyphenyl)-2-propen-1-ol C11H12O4 QSGMKFMIYYKIKX-IHWYPQMZSA-N COC1=C2OCOC2=CC(\C=C/CO)=C1 InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3/b3-2- (2Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol 208.21 131752973 BXGC0011639 (E,E)-1,7-Diphenyl-4,6-heptadien-3-ol C19H20O OVURIZIJDDTXJS-MFUUIURDSA-N OC(CCC1=CC=CC=C1)\C=C\C=C/C1=CC=CC=C1 InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14,19-20H,15-16H2/b13-7-,14-8+ (4E,6Z)-1,7-diphenylhepta-4,6-dien-3-ol 264.36 131752974 BXGC0011640 Ampelopsin D C28H22O6 NJFRRNXUFGQUEK-NUGSKGIGSA-N OC1=CC=C(\C=C2\C(C(C3=C2C=C(O)C=C3O)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1 InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(17-10-20(31)12-21(32)11-17)26(23)16-3-7-19(30)8-4-16/h1-14,26-27,29-34H/b23-9+ (1Z)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol 454.47 131752975 BXGC0011641 Methyl (R)-9-hydroxy-10-undecene-5,7-diynoate glucoside C18H24O8 XCRGUWJZEOHKGC-UHFFFAOYSA-N COC(=O)CCCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C18H24O8/c1-3-12(9-7-5-4-6-8-10-14(20)24-2)25-18-17(23)16(22)15(21)13(11-19)26-18/h3,12-13,15-19,21-23H,1,6,8,10-11H2,2H3 methyl 9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}undec-10-en-5,7-diynoate 368.38 131752976 BXGC0011642 Methyl (3x,10R)-dihydroxy-11-dodecene-6,8-diynoate 10-glucoside C19H26O9 UOPMCWHYLKOBAX-UHFFFAOYSA-N COC(=O)CC(O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C19H26O9/c1-3-13(9-7-5-4-6-8-12(21)10-15(22)26-2)27-19-18(25)17(24)16(23)14(11-20)28-19/h3,12-14,16-21,23-25H,1,6,8,10-11H2,2H3 methyl 3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodec-11-en-6,8-diynoate 398.4 131752977 BXGC0011643 Methyl (3x,4E,10R)-3,10-dihydroxy-4,11-dodecadiene-6,8-diynoate 10-glucoside C19H24O9 CDSGJPSZVQMWJQ-SOFGYWHQSA-N COC(=O)CC(O)\C=C\C#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C19H24O9/c1-3-13(9-7-5-4-6-8-12(21)10-15(22)26-2)27-19-18(25)17(24)16(23)14(11-20)28-19/h3,6,8,12-14,16-21,23-25H,1,10-11H2,2H3/b8-6+ methyl (4E)-3-hydroxy-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-4,11-dien-6,8-diynoate 396.39 131752978 BXGC0011644 Methyl (R)-8-Hydroxy-9-decene-4,6-diynoate glucoside C17H22O8 AVPBONMPAMZUKG-UHFFFAOYSA-N COC(=O)CCC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C17H22O8/c1-3-11(8-6-4-5-7-9-13(19)23-2)24-17-16(22)15(21)14(20)12(10-18)25-17/h3,11-12,14-18,20-22H,1,7,9-10H2,2H3 methyl 8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-9-en-4,6-diynoate 354.35 131752979 BXGC0011645 Methyl helianthenoate A glucoside C19H24O8 MBJLYSAPIVPYNP-CLFYSBASSA-N COC(=O)C\C=C/CC#CC#CC(OC1OC(CO)C(O)C(O)C1O)C=C InChI=1S/C19H24O8/c1-3-13(10-8-6-4-5-7-9-11-15(21)25-2)26-19-18(24)17(23)16(22)14(12-20)27-19/h3,7,9,13-14,16-20,22-24H,1,5,11-12H2,2H3/b9-7- methyl (3Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dodeca-3,11-dien-6,8-diynoate 380.39 131752980 BXGC0011646 (??)-(E)-13-Hydroxy-10-oxo-11-octadecenoic acid C18H32O4 CZGIUGHMJZYXNX-CCEZHUSRSA-N CCCCCC(O)\C=C\C(=O)CCCCCCCCC(O)=O InChI=1S/C18H32O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h14-16,19H,2-13H2,1H3,(H,21,22)/b15-14+ (11E)-13-hydroxy-10-oxooctadec-11-enoic acid 312.44 5283009 BXGC0011647 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid C19H34O5 VFSWPXFUIZSPGW-CCEZHUSRSA-N CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC InChI=1S/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+ (11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid 342.47 6366720 BXGC0011648 (E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one C15H20O2 UFGQHNWFUWHNSS-WLRTZDKTSA-N CC(C)=CC(=O)C\C(C)=C\CCC1=COC=C1 InChI=1S/C15H20O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-9,11H,4,6,10H2,1-3H3/b13-5+ (6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dien-4-one 232.32 5367769 BXGC0011649 Ipomeabisfuran C15H18O3 LMSPQIDVRZANSJ-UHFFFAOYSA-N CC1=COC(CC2(C)CCC(O2)C2=COC=C2)=C1 InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3 2-{[5-(furan-3-yl)-2-methyloxolan-2-yl]methyl}-4-methylfuran 246.3 591897 BXGC0011650 Ipomeatetrahydrofuran C15H28O3 NQUGBBCWSQRMST-UHFFFAOYSA-N CC(C)CC(=O)CC1(C)CCC(O1)C(C)CCO InChI=1S/C15H28O3/c1-11(2)9-13(17)10-15(4)7-5-14(18-15)12(3)6-8-16/h11-12,14,16H,5-10H2,1-4H3 1-[5-(4-hydroxybutan-2-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one 256.38 131752981 BXGC0011651 Ipomeamaronolide C15H22O4 WZUJTFLPWFXBST-UHFFFAOYSA-N CC(C)CC(=O)CC1(C)CCC(O1)C1=CCOC1=O InChI=1S/C15H22O4/c1-10(2)8-11(16)9-15(3)6-4-13(19-15)12-5-7-18-14(12)17/h5,10,13H,4,6-9H2,1-3H3 3-[5-methyl-5-(4-methyl-2-oxopentyl)oxolan-2-yl]-2,5-dihydrofuran-2-one 266.33 131752982 BXGC0011652 Coixinden B C13H14O4 BIUULCNWWFDCPG-UHFFFAOYSA-N COC1=CC(O)(C(C)=O)C2=C1C=C(OC)C=C2 InChI=1S/C13H14O4/c1-8(14)13(15)7-12(17-3)10-6-9(16-2)4-5-11(10)13/h4-7,15H,1-3H3 1-(1-hydroxy-3,5-dimethoxy-1H-inden-1-yl)ethan-1-one 234.25 9845244 BXGC0011653 Heteroflavanone A C19H20O7 JEXUYOSYJIRTIF-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=C(OC)C=C(OC)C=C1OC InChI=1S/C19H20O7/c1-22-10-5-12(20)18-13(21)9-17(26-16(18)8-10)19-14(24-3)6-11(23-2)7-15(19)25-4/h5-8,17,20H,9H2,1-4H3 5-hydroxy-7-methoxy-2-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 360.36 42608055 BXGC0011654 N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine C16H18N6O5 IRZNDKKKFMEHTG-UHFFFAOYSA-N OCC1OC(C(O)C1O)N1C=NC2=C(NCC3=NC=C(O)C=C3)N=CN=C12 InChI=1S/C16H18N6O5/c23-5-10-12(25)13(26)16(27-10)22-7-21-11-14(19-6-20-15(11)22)18-3-8-1-2-9(24)4-17-8/h1-2,4,6-7,10,12-13,16,23-26H,3,5H2,(H,18,19,20) 2-(hydroxymethyl)-5-(6-{[(5-hydroxypyridin-2-yl)methyl]amino}-9H-purin-9-yl)oxolane-3,4-diol 374.35 78302078 BXGC0011655 Gossypurpurin C60H56N2O13 UGHAANNLJNAXPH-UHFFFAOYSA-N CC(C)C1=C(O)C(=O)C2=C3NC(OC4=C2C1=CC(C)=C4C1=C(O)C2=C(C=N)C(O)=C(O)C(C(C)C)=C2C=C1C)=C1C(=O)C(O)=C(C(C)C)C2=CC(C)=C(C(O3)=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42 7-{20-[8-carboximidoyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-bis(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.12,?.113,1?.01?,2?.021,2?]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen 1013.09 135408694 BXGC0011656 Mytilus Small cardioactive peptide C56H85N15O12 KGNBMVHUZCHPPM-RSOQHMFVSA-N CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(N)=O InChI=1S/C56H85N15O12/c1-30(2)25-38(46(59)74)65-48(76)37(15-10-22-62-56(60)61)64-52(80)44-17-12-24-71(44)55(83)42(28-35-18-20-36(72)21-19-35)69-47(75)33(6)63-49(77)39(26-31(3)4)66-50(78)40(27-34-13-8-7-9-14-34)67-51(79)41(29-45(58)73)68-53(81)43-16-11-23- (2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxoprop 1160.37 10328904 BXGC0011657 2-(4-Methyl-1,3-pentadienyl)anthraquinone C20H16O2 BIHNBOKNHXYFQJ-ALCCZGGFSA-N CC(C)=C\C=C/C1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O InChI=1S/C20H16O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-12H,1-2H3/b7-5- 2-[(1Z)-4-methylpenta-1,3-dien-1-yl]-9,10-dihydroanthracene-9,10-dione 288.34 102387796 BXGC0011658 2-(4-Methyl-3-pentenyl)anthraquinone C20H18O2 NQVBCGTZRWHVSY-UHFFFAOYSA-N CC(C)=CCCC1=CC2=C(C=C1)C(=O)C1=CC=CC=C1C2=O InChI=1S/C20H18O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-12H,5,7H2,1-2H3 2-(4-methylpent-3-en-1-yl)-9,10-dihydroanthracene-9,10-dione 290.36 317256 BXGC0011659 Brassica napus non-fluorescent chlorophyll catabolite 3 C34H38N4O8 YPLJVRLRZHFNIJ-UHFFFAOYSA-N CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCO)C(C)=C(N1)C=O)=C2C InChI=1S/C34H38N4O8/c1-6-18-14(2)22(38-33(18)44)11-21-16(4)20(7-8-26(41)42)30(36-21)28-29(34(45)46)32(43)27-17(5)23(37-31(27)28)12-24-19(9-10-39)15(3)25(13-40)35-24/h6,13,22,28-29,35-37,39H,1,7-12H2,2-5H3,(H,38,44)(H,41,42)(H,45,46) 6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid 630.69 100917761 BXGC0011660 Corepoxylone C35H60O5 HNFUHWXJCCMXEW-UHFFFAOYSA-N CCCCCCCCCCCCC1OC1CCC1OC1CCCCC(=O)CCCCCCCC1=CC(C)OC1=O InChI=1S/C35H60O5/c1-3-4-5-6-7-8-9-10-14-17-23-31-33(39-31)25-26-34-32(40-34)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)38-35(29)37/h27-28,31-34H,3-26H2,1-2H3 3-(12-{3-[2-(3-dodecyloxiran-2-yl)ethyl]oxiran-2-yl}-8-oxododecyl)-5-methyl-2,5-dihydrofuran-2-one 560.85 73826182 BXGC0011661 Gigantetrocinone C35H64O7 QVMZZZFJAWBQSP-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCC2CC(CC(C)=O)C(=O)O2)O1 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(37)32(38)22-23-33(39)34-24-21-29(41-34)18-15-14-16-19-30-26-28(25-27(2)36)35(40)42-30/h28-34,37-39H,3-26H2,1-2H3 3-(2-oxopropyl)-5-{5-[5-(1,4,5-trihydroxynonadecyl)oxolan-2-yl]pentyl}oxolan-2-one 596.88 10438502 BXGC0011662 Epoxymurin A C35H62O3 BUQYQSMGNYBXDM-QOCHGBHMSA-N CCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19- 3-(12-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}dodecyl)-5-methyl-2,5-dihydrofuran-2-one 530.87 5281161 BXGC0011663 Diepomuricanin A C35H62O4 MYTQYFDNFPLMAI-UHFFFAOYSA-N CCCCCCCCCCCCC1OC1CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O4/c1-3-4-5-6-7-8-12-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)37-35(30)36/h28-29,31-34H,3-27H2,1-2H3 3-(12-{3-[2-(3-dodecyloxiran-2-yl)ethyl]oxiran-2-yl}dodecyl)-5-methyl-2,5-dihydrofuran-2-one 546.86 73826292 BXGC0011664 Epoxymurin B C35H62O3 PTXDXCCEDUBSJA-ATJXCDBQSA-N CCCCCCCCCCCCC1OC1CC\C=C/CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O3/c1-3-4-5-6-7-8-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-12-10-9-11-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20- 3-[(13Z)-16-(3-dodecyloxiran-2-yl)hexadec-13-en-1-yl]-5-methyl-2,5-dihydrofuran-2-one 530.87 131752983 BXGC0011665 Epomuricenin B C35H62O3 INAWEXWDPOFSPN-ZBJSNUHESA-N CCCCCCCCCCCCCC\C=C\CCC1OC1CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-33-34(38-33)29-26-23-20-17-16-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19+ 5-methyl-3-(10-{3-[(3E)-octadec-3-en-1-yl]oxiran-2-yl}decyl)-2,5-dihydrofuran-2-one 530.87 131752984 BXGC0011666 2-Carboxyarabinitol C6H12O7 XONDRGRALZTVKD-UHFFFAOYSA-N OCC(O)C(O)C(O)(CO)C(O)=O InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12) 2,3,4,5-tetrahydroxy-2-(hydroxymethyl)pentanoic acid 196.16 5165850 BXGC0011667 2-Carboxyarabinitol 5-phosphate C6H13O10P FCQQRWFREZXSMK-UHFFFAOYSA-N OCC(O)(C(O)C(O)COP(O)(O)=O)C(O)=O InChI=1S/C6H13O10P/c7-2-6(12,5(10)11)4(9)3(8)1-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15) 2,3,4-trihydroxy-2-(hydroxymethyl)-5-(phosphonooxy)pentanoic acid 276.14 131752985 BXGC0011668 2-Butyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan C17H22O3 VFYKGOGEJRZWKU-UHFFFAOYSA-N CCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1 InChI=1S/C17H22O3/c1-3-4-5-14-9-10-15(20-14)8-6-13-7-11-16(18)17(12-13)19-2/h7,9-12,18H,3-6,8H2,1-2H3 4-[2-(5-butylfuran-2-yl)ethyl]-2-methoxyphenol 274.35 11000257 CHEMBL2071438 BXGC0011669 2-Hexyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]furan C19H26O3 WZHSIDQBPQYZNL-UHFFFAOYSA-N CCCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1 InChI=1S/C19H26O3/c1-3-4-5-6-7-16-11-12-17(22-16)10-8-15-9-13-18(20)19(14-15)21-2/h9,11-14,20H,3-8,10H2,1-2H3 4-[2-(5-hexylfuran-2-yl)ethyl]-2-methoxyphenol 302.41 15929154 BXGC0011670 2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran C21H30O3 LUISKKSBOJYGAL-UHFFFAOYSA-N CCCCCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1 InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-18-13-14-19(24-18)12-10-17-11-15-20(22)21(16-17)23-2/h11,13-16,22H,3-10,12H2,1-2H3 2-methoxy-4-[2-(5-octylfuran-2-yl)ethyl]phenol 330.46 15929155 BXGC0011671 Batatasin II C16H18O4 CWSITSYPUXRHCS-UHFFFAOYSA-N COC1=C(OC)C(O)=C(O)C(CCC2=CC=CC=C2)=C1 InChI=1S/C16H18O4/c1-19-13-10-12(14(17)15(18)16(13)20-2)9-8-11-6-4-3-5-7-11/h3-7,10,17-18H,8-9H2,1-2H3 3,4-dimethoxy-6-(2-phenylethyl)benzene-1,2-diol 274.31 85806015 BXGC0011672 1,5-bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one C19H18O5 ISIMGBQRFXXNON-VHOZIDCHSA-N COC1=C(O)C=CC(\C=C/C(=O)/C=C\C2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3-,8-4- (1Z,4Z)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one 326.34 131752986 BXGC0011673 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one C18H16O4 QVRYUUYYIWAQHV-AVWDGMTFSA-N COC1=C(O)C=CC(\C=C/C(=O)/C=C\C2=CC=C(O)C=C2)=C1 InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4-,10-5- (1Z,4Z)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)penta-1,4-dien-3-one 296.32 131752987 BXGC0011674 4-Chloro-3,5-dimethoxybenzaldehyde C9H9ClO3 GTEZQOCVTNORJP-UHFFFAOYSA-N COC1=CC(C=O)=CC(OC)=C1Cl InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3 4-chloro-3,5-dimethoxybenzaldehyde 200.62 12398450 BXGC0011675 4-Chloro-3,5-dimethoxybenzyl alcohol C9H11ClO3 NEORIYMPRMFPGM-UHFFFAOYSA-N COC1=CC(CO)=CC(OC)=C1Cl InChI=1S/C9H11ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-4,11H,5H2,1-2H3 (4-chloro-3,5-dimethoxyphenyl)methanol 202.64 84777014 BXGC0011676 Uralene C21H20O7 QSIXTSXIETZHGN-UHFFFAOYSA-N COC1=C(OC2=C(C(O)=C(O)C=C2)C1=O)C1=CC(O)=C(O)C=C1CC=C(C)C InChI=1S/C21H20O7/c1-10(2)4-5-11-8-14(23)15(24)9-12(11)20-21(27-3)19(26)17-16(28-20)7-6-13(22)18(17)25/h4,6-9,22-25H,5H2,1-3H3 2-[4,5-dihydroxy-2-(3-methylbut-2-en-1-yl)phenyl]-5,6-dihydroxy-3-methoxy-4H-chromen-4-one 384.38 192490 BXGC0011677 Methyl 2-(2-methoxy-4-hydroxyphenyl)-6-methoxy-3-benzofurancarboxylate C18H16O6 FFAIKFRIUGUDRP-UHFFFAOYSA-N COC(=O)C1=C(OC2=C1C=CC(OC)=C2)C1=C(OC)C=C(O)C=C1 InChI=1S/C18H16O6/c1-21-11-5-7-12-15(9-11)24-17(16(12)18(20)23-3)13-6-4-10(19)8-14(13)22-2/h4-9,19H,1-3H3 methyl 2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-1-benzofuran-3-carboxylate 328.32 11738939 BXGC0011678 beta,2-Dihydroxy-4,6-dimethoxy-3-methylchalcone C18H18O5 VDTALNHKFXTASW-ZROIWOOFSA-N COC1=CC(OC)=C(\C(O)=C\C(=O)C2=CC=CC=C2)C(O)=C1C InChI=1S/C18H18O5/c1-11-15(22-2)10-16(23-3)17(18(11)21)14(20)9-13(19)12-7-5-4-6-8-12/h4-10,20-21H,1-3H3/b14-9- (2Z)-3-hydroxy-3-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-1-phenylprop-2-en-1-one 314.33 BXGC0011679 Lactitol C12H24O11 VQHSOMBJVWLPSR-UHFFFAOYSA-N OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2 (2S,3R,4R,5R)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol 344.31 3871 BXGC0011680 Coixinden A C11H10O3 XYQHDIQOTJVFDF-UHFFFAOYSA-N COC1=CC(=O)C2=C1C=C(OC)C=C2 InChI=1S/C11H10O3/c1-13-7-3-4-8-9(5-7)11(14-2)6-10(8)12/h3-6H,1-2H3 3,5-dimethoxy-1H-inden-1-one 190.2 9845243 BXGC0011681 Methyl phenyl disulfide C7H8S2 LMSQHVXHZCNJEP-UHFFFAOYSA-N CSSC1=CC=CC=C1 InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3 (methyldisulfanyl)benzene 156.27 84234 CHEMBL118504 BXGC0011682 Capsiamide C17H35NO AMLDBWWQKYLAHJ-UHFFFAOYSA-N CC(C)CCCCCCCCCCCC\N=C(\C)O InChI=1S/C17H35NO/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-18-17(3)19/h16H,4-15H2,1-3H3,(H,18,19) (Z)-N-(13-methyltetradecyl)ethenimidic acid 269.47 47346 BXGC0011683 Arjunolic acid 3-glucoside C36H58O10 ZOUJKJNUAOXJGL-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H58O10/c1-31(2)11-13-36(30(43)44)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(33(4,18-38)23(32)9-10-35(24,34)6)46-29-27(42)26(41)25(40)22(17-37)45-29/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44) 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 650.84 14031162 BXGC0011684 Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] C48H78O19 NJXHMMCRCDCKNH-UZTDFSENSA-N [H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49- (1R,2R,3S,5R,6R,9S,10R,14R,17S)-17-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-1,2,5,14,18,18-hexamethy 959.12 131752988 BXGC0011685 Mabiogenin 3-[rhamnosyl-(1->6)-glucoside] C42H68O14 DJTBMSMWOCJLIX-CFRPBXSBSA-N [H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C InChI=1S/C42H68O14/c1-19(2)10-13-26-42(9)27(34(49)54-26)21-11-12-24-39(6)16-15-25(38(4,5)23(39)14-17-40(24,7)41(21,8)37(50)56-42)55-36-33(48)31(46)29(44)22(53-36)18-51-35-32(47)30(45)28(43)20(3)52-35/h10,20-33,35-37,43-48,50H,11-18H2,1-9H3/t20-,21+,22+,23 (1R,2R,3S,5R,6R,9S,10R,14R,17S)-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.02,1?.0?,?.0 796.98 131752989 BXGC0011686 3-Epigibberellin A1 C19H24O6 JLJLRLWOEMWYQK-UHFFFAOYSA-N CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(CCC1O)OC2=O InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22) 5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadecane-9-carboxylic acid 348.39 3509874 BXGC0011687 Helianthoside A C53H86O21 URWTWFXFHITMQC-UHFFFAOYSA-N CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(O)=O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)73-41-23(2)70-45(39(63)36(41)60)74-42-34(58)27(21-68-43-37(61)33(57)26(54)20-67-43)71-46(40(42)64)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24, 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b- 1059.24 131752990 BXGC0011688 Jujubasaponin VI C42H68O14 UVECFACYEYHBAX-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,1?.02,11.0?,1?.01?,22.01?,2?]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 796.98 73981640 BXGC0011689 gamma-Eudesmol C15H26O WMOPMQRJLLIEJV-UHFFFAOYSA-N CC1=C2CC(CCC2(C)CCC1)C(C)(C)O InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3 2-(4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-ol 222.37 518516 BXGC0011690 Melongoside M C57H92O27 FFTWIVOEQHKWJW-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C57H92O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-5 2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxan-4-yl)ox 1209.32 131752991 BXGC0011691 Melongoside K C51H82O22 AENUWGNJANYUDQ-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)6 2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxan-4-yl)oxy]-6 1047.18 131752992 BXGC0011692 Melongoside F C39H62O13 SOSXYUIKBSZONB-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 738.9 73092197 BXGC0011693 Capsicoside C3 C44H70O17 OKFUWWZDPLSBLG-UHFFFAOYSA-N CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H70O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h5,19-20,22-41,45-53H,6-18H2,1-4H3 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosan]-18'-eneoxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol 871.02 14408723 BXGC0011694 Medicoside F C47H76O18 KOQPPOSSMNKJPO-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-39-36(58)34(56)32(54)26(19-49)62-39)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-40-37(30(52)24(51)20-60-40)64-38-35(57)33(55)31(53)25(18-48)61-38/h7,23-40,48-58H,8-21H2,1- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbox 929.1 131752993 BXGC0011695 Medicoside E C47H76O18 OEFVOSBEQLVVEZ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-35(57)33(55)31(53)26(19-49)62-40)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-38-36(58)37(24(51)20-60-38)64-39-34(56)32(54)30(52)25(18-48)61-39/h7,23-40,48-58H,8-21H2,1- 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbox 929.1 14101174 BXGC0011696 9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate C23H34O5 CFUPNMDNSQIWBB-UKTHLTGXSA-N CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)OC(C)=O)C1=C InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+ 1-[1-(acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate 390.51 13919184 BXGC0011697 9alpha-(3-Methyl-2E-pentenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one C21H32O4 AIZCSTFUIXPHFD-XYOKQWHBSA-N CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)O)C1=C InChI=1S/C21H32O4/c1-7-12(4)8-19(24)25-18-10-15(11(2)3)21-16(13(18)5)9-17(23)20(21)14(6)22/h8,11,14-16,18,20-22H,5,7,9-10H2,1-4,6H3/b12-8+ 1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate 348.48 131752994 BXGC0011698 9alpha-(Angeloyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate C22H32O5 ZYTJBCOGBFUTOP-WQLSENKSSA-N C\C=C(\C)C(=O)OC1CC(C(C)C)C2C(CC(=O)C2C(C)OC(C)=O)C1=C InChI=1S/C22H32O5/c1-8-12(4)22(25)27-19-10-16(11(2)3)21-17(13(19)5)9-18(24)20(21)14(6)26-15(7)23/h8,11,14,16-17,19-21H,5,9-10H2,1-4,6-7H3/b12-8- 1-[1-(acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2Z)-2-methylbut-2-enoate 376.49 131752995 BXGC0011699 9alpha-(3-Methyl-2E-butenoyloxy)-4S-hydroxy-10(14)-oplopen-3-one 4-acetate C22H32O5 VUQPPZBQPRNJCH-UHFFFAOYSA-N CC(C)C1CC(OC(=O)C=C(C)C)C(=C)C2CC(=O)C(C(C)OC(C)=O)C12 InChI=1S/C22H32O5/c1-11(2)8-20(25)27-19-10-16(12(3)4)22-17(13(19)5)9-18(24)21(22)14(6)26-15(7)23/h8,12,14,16-17,19,21-22H,5,9-10H2,1-4,6-7H3 1-[1-(acetyloxy)ethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbut-2-enoate 376.49 85102275 BXGC0011700 Talinumoside I C43H66O16 MUEUOXPTUMGVJS-UHFFFAOYSA-N COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C43H66O16/c1-38(2)23-10-13-42(6)24(40(23,4)12-11-25(38)57-35-31(50)28(47)29(48)32(58-35)33(51)52)9-8-20-21-18-39(3,36(53)55-7)14-16-43(21,17-15-41(20,42)5)37(54)59-34-30(49)27(46)26(45)22(19-44)56-34/h8,21-32,34-35,44-50H,9-19H2,1-7H3,(H,51,52) 3,4,5-trihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid 838.97 74376552 BXGC0011701 Capsicoside E1 C56H92O28 RZEWAXXMZGDUBB-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C56H92O28/c1-20-7-10-56(74-18-20)21(2)34-29(84-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)75-50-43(71)39(67)46(33(17-60)78-50)81-53-48(47(37(65)31(15-58)77-53)82-49-41(69)35(63)27(62)19-73-49)83-52-44(72)40(68)45(32(16-59)79-5 2-({6-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2 1213.31 131752996 BXGC0011702 Capsicoside A1 C33H54O9 YTZASGUOZDZYSL-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3 2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxane-3,4,5-triol 594.78 BXGC0011703 Capsicoside B1 C39H64O14 BOFSXGGSAUTBNA-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-35-33(47)31(45)34(27(15-41)51-35)52-36-32(46)30(44)29(43)26(14-40)50-36/h17-36,40-47H,5-16H2,1-4H3 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 756.92 BXGC0011704 Capsicoside C2 C44H72O17 FZHRIKWBCQRSRD-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h19-41,45-53H,5-18H2,1-4H3 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol 873.03 14408725 BXGC0011705 Capsicoside B2 C39H64O13 GUSVHVVOABZHAH-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,5-17H2,1-4H3 2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 740.92 3437856 BXGC0011706 Melongoside E C39H64O13 MMTWXUQMLQGAPC-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 740.92 3272925 BXGC0011707 Melongoside G C45H74O17 GVSGITAPQDRRJB-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3 2-{[3-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol 887.06 131752997 BXGC0011708 Melongoside L C57H94O27 QUIDADXDQQWNCN-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-5 2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}oxan-4-yl)oxy]-4,5- 1211.34 131752998 BXGC0011709 Matesaponin 2 C53H86O21 ZGNBKNDOCCHRSM-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)6 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-i 1059.24 73157195 BXGC0011710 Matesaponin 3 C53H86O22 OOTPRIVIWDPPAS-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)38(62)35(59)28(72-47)21-69-44-39(63)36(60)33(57)26(18-54)70-44)17-16-51(6)24(32(53)23(22)2)8-9-30-50(5)13-12-31(49(3,4)29(50)11-14-52(30,51)7)73-45-42(66)43(25(56)20-68-45)74-46-40(64)37(61)34(58)27(19-5 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14 1075.24 73157196 BXGC0011711 Matesaponin 4 C59H96O26 KIDKFTVXSGGWRY-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C59H96O26/c1-23-11-16-59(54(75)85-52-46(74)42(70)38(66)30(81-52)22-77-49-43(71)40(68)36(64)28(19-60)79-49)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(84-50-44(72)39(67)35(63)25(3)78-50)47(27(62)21-76-5 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5 1221.38 73157197 BXGC0011712 1,3-Octadiene C8H14 QTYUSOHYEPOHLV-FNORWQNLSA-N CCCC\C=C\C=C InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+ (3E)-octa-1,3-diene 110.2 517653 BXGC0011713 Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside C33H40O19 DDELFAUOHDSZJL-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 740.66 14353457 BXGC0011714 (6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione C40H52O2 IMFOMPZKWQBDLQ-DLYKBUTRSA-N C\C(\C=C\C=C(/C)\C=C/C1C(C)=CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21-,24-22+,29-15-,30-16+,31-19+,32-20- 3,5,5-trimethyl-4-[(1Z,3E,5E,7Z,9E,11E,13E,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one 564.84 131752999 BXGC0011715 1-Methoxy-1H-indole-3-acetonitrile C11H10N2O LIJIPBYXIXTNLE-UHFFFAOYSA-N CON1C=C(CC#N)C2=CC=CC=C12 InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3 2-(1-methoxy-1H-indol-3-yl)acetonitrile 186.21 11954881 CHEMBL2063296 BXGC0011716 Kaempferol 3-[6'''-p-coumarylglucosyl-(1->2)-rhamnoside] C36H36O17 KAJMZANRKFVVKV-NYYWCZLTSA-N CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+ {6-[(2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 740.66 14100221 BXGC0011717 3-Epimasticadienolic acid C30H48O3 UILQHUKSFUOOLH-KEBDBYFISA-N CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+ (2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-14-yl}-2-methylhept-2-enoic acid 456.7 15560131 BXGC0011718 Brassitin C11H12N2OS GHGDPZHQDKPWOJ-UHFFFAOYSA-N CSC(=O)NCC1=CNC2=C1C=CC=C2 InChI=1S/C11H12N2OS/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) N-(1H-indol-3-ylmethyl)(methylsulfanyl)formamide 220.29 10036413 24833 CHEMBL200979 BXGC0011719 Valdiate C17H26O5 XXZPXRQPWFAXCK-UHFFFAOYSA-N CC(C)CC(=O)OC1OC=C(COC(C)=O)C2CCC(C)C12 InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3 4-[(acetyloxy)methyl]-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate 310.39 129715809 BXGC0011720 7-Hydroxy-2-calamenenone C15H20O2 QPXQUILITXIQFA-UHFFFAOYSA-N CC(C)C1CC(=O)C(C)C2=CC(O)=C(C)C=C12 InChI=1S/C15H20O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5,7-8,10-11,16H,6H2,1-4H3 7-hydroxy-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-one 232.32 131753002 BXGC0011721 1,20-Eicosanediol C20H42O2 PGMMMHFNKZSYEP-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCO InChI=1S/C20H42O2/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h21-22H,1-20H2 icosane-1,20-diol 314.55 4134690 BXGC0011722 1,17-Heptadecanediol C17H36O2 WNZVVHVYAKZZBU-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCO InChI=1S/C17H36O2/c18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19/h18-19H,1-17H2 heptadecane-1,17-diol 272.47 15232793 BXGC0011723 Sophorotriose C18H32O16 UQBIAGWOJDEOMN-UHFFFAOYSA-N OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,4,5-triol 504.44 13242851 BXGC0011724 (E)-3-(4-Hydroxyphenyl)-2-propenal C9H8O2 CJXMVKYNVIGQBS-OWOJBTEDSA-N OC1=CC=C(\C=C\C=O)C=C1 InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+ (2E)-3-(4-hydroxyphenyl)prop-2-enal 148.16 641301 CHEMBL431836 BXGC0011725 (-)-Morphine C17H19NO3 BQJCRHHNABKAKU-UHFFFAOYSA-N CN1CCC23C4OC5=C(O)C=CC(CC1C2C=CC4O)=C35 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.0?,1?.0?,1?]octadeca-7(18),8,10,15-tetraene-10,14-diol 285.34 4253 86258 BXGC0011726 3b-Hydroxy-6b-tigloyloxy-7(11)-eremophilen-12,8b-olide C20H28O5 VHVVIDFLXPOQAK-UXBLZVDNSA-N C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-15,17,21H,7-9H2,1-5H3/b10-6+ 6-hydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 348.43 131753003 BXGC0011727 Mahanimbinol C23H27NO JSSIAXXILAGJKE-VBKFSLOCSA-N CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C)=C1O InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12- 1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-3-methyl-9H-carbazol-2-ol 333.47 131753005 BXGC0011728 (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) C26H40O6 YTOWGNDHXAGFBR-SDNWHVSQSA-N CCC(C)C(=O)OC1C2C(C(C(C)O)C1=O)C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C InChI=1S/C26H40O6/c1-9-14(5)11-20(28)31-19-12-18(13(3)4)23-21(16(19)7)25(24(29)22(23)17(8)27)32-26(30)15(6)10-2/h11,13,15,17-19,21-23,25,27H,7,9-10,12H2,1-6,8H3/b14-11+ 1-(1-hydroxyethyl)-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate 448.59 131753006 BXGC0011729 2-(2-Methylbutanoyl)-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one C26H38O5 XTQQLVJPORCMAK-XIMUYODMSA-N CCC(C)C(=O)OC1C2C(C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C)\C(=C\C)C1=O InChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11- (1Z)-1-ethylidene-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate 430.58 131753007 BXGC0011730 Secoisobryononic acid C30H46O4 NTFLZJIEKFOVHF-UHFFFAOYSA-N CC(=C)C1CC=C2C(CCC3(C)C4CC(C)(CCC4(C)CCC23C)C(O)=O)C1(C)CCC(O)=O InChI=1S/C30H46O4/c1-19(2)20-8-9-22-21(28(20,5)12-11-24(31)32)10-13-30(7)23-18-27(4,25(33)34)15-14-26(23,3)16-17-29(22,30)6/h9,20-21,23H,1,8,10-18H2,2-7H3,(H,31,32)(H,33,34) 7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid 470.68 85082262 BXGC0011731 Secobryononic acid C30H46O4 GVBMRRFNKPJHKN-UHFFFAOYSA-N CC(=C)C1CCC2=C(CCC3(C)C4CC(C)(CCC4(C)CCC23C)C(O)=O)C1(C)CCC(O)=O InChI=1S/C30H46O4/c1-19(2)20-8-9-22-21(28(20,5)12-11-24(31)32)10-13-30(7)23-18-27(4,25(33)34)15-14-26(23,3)16-17-29(22,30)6/h20,23H,1,8-18H2,2-7H3,(H,31,32)(H,33,34) 7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid 470.68 78101312 BXGC0011732 15,5-Farnesanolide C15H28O2 ULLOYADYWAAQIV-UHFFFAOYSA-N CCC1CC(CC(C)CCCC(C)C)OC1=O InChI=1S/C15H28O2/c1-5-13-10-14(17-15(13)16)9-12(4)8-6-7-11(2)3/h11-14H,5-10H2,1-4H3 5-(2,6-dimethylheptyl)-3-ethyloxolan-2-one 240.38 131753008 BXGC0011733 7(14)-Farnesene-9,12-diol C15H30O2 VBYQXYSSKALZIL-UHFFFAOYSA-N CCC(C)CCCC(=C)CC(O)CC(C)CO InChI=1S/C15H30O2/c1-5-12(2)7-6-8-13(3)9-15(17)10-14(4)11-16/h12,14-17H,3,5-11H2,1-2,4H3 2,10-dimethyl-6-methylidenedodecane-1,4-diol 242.4 131753009 BXGC0011734 Secasterone C28H46O4 WDGGOKUICSKRHH-UHFFFAOYSA-N CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C InChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3 15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadecan-9-one 446.66 76031895 BXGC0011735 Karahana lactone C10H14O2 LASOZNWHPDFLML-UHFFFAOYSA-N CC1(C)C2CCC(=C)C1C(=O)O2 InChI=1S/C10H14O2/c1-6-4-5-7-10(2,3)8(6)9(11)12-7/h7-8H,1,4-5H2,2-3H3 8,8-dimethyl-2-methylidene-6-oxabicyclo[3.2.1]octan-7-one 166.22 72978332 BXGC0011736 Volemolide C22H34O3 FCFUSYHGZLEMJM-BQYQJAHWSA-N COC12CCC3(C)C(CCC3C1=CC(=O)O2)C(C)\C=C\C(C)C(C)C InChI=1S/C22H34O3/c1-14(2)15(3)7-8-16(4)17-9-10-18-19-13-20(23)25-22(19,24-6)12-11-21(17,18)5/h7-8,13-18H,9-12H2,1-6H3/b8-7+ 6-[(3E)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-2H,3aH,4H,5H,5aH,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one 346.5 14584690 BXGC0011737 (1E,4Z,6a,8b,10a)-8-(2-Methylbutanoyloxy)-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide C20H26O7 CUICTWWBLRZLES-DGOUITMESA-N CCC(C)C(=O)OC1CC(C)(O)\C=C/C(=O)/C(CO)=C\C2OC(=O)C(=C)C12 InChI=1S/C20H26O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h6-8,11,15-17,21,25H,3,5,9-10H2,1-2,4H3/b7-6-,13-8- 6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate 378.42 131753010 BXGC0011738 Vulgarolide C15H20O5 LBKCMFUBEOROEX-UHFFFAOYSA-N CC12CCC(O)OC1C1OC(=O)C(=C)C1CCC(=O)C2 InChI=1S/C15H20O5/c1-8-10-4-3-9(16)7-15(2)6-5-11(17)19-13(15)12(10)20-14(8)18/h10-13,17H,1,3-7H2,2H3 14-hydroxy-11-methyl-5-methylidene-3,15-dioxatricyclo[9.4.0.02,?]pentadecane-4,9-dione 280.32 13993176 BXGC0011739 1'S-Acetoxychavicol acetate C13H14O4 JAMQIUWGGBSIKZ-UHFFFAOYSA-N CC(=O)OC(C=C)C1=CC=C(OC(C)=O)C=C1 InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3 1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate 234.25 400072 CHEMBL359887 BXGC0011740 1'-Acetoxychavicol C13H14O4 JAMQIUWGGBSIKZ-ZDUSSCGKSA-N CC(=O)O[C@@H](C=C)C1=CC=C(OC(C)=O)C=C1 InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1 (1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate 234.25 119104 CHEMBL323727 BXGC0011741 1'-Hydroxychavicol acetate C11H12O3 GKYVDAMMLMMJGZ-UHFFFAOYSA-N CC(=O)OC1=CC=C(C=C1)C(O)C=C InChI=1S/C11H12O3/c1-3-11(13)9-4-6-10(7-5-9)14-8(2)12/h3-7,11,13H,1H2,2H3 4-(1-hydroxyprop-2-en-1-yl)phenyl acetate 192.21 71596738 BXGC0011742 2-Pentanethiol C5H12S QUSTYFNPKBDELJ-UHFFFAOYSA-N CCCC(C)S InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3 pentane-2-thiol 104.21 62424 BXGC0011743 beta-Cyclocitral C10H16O MOQGCGNUWBPGTQ-UHFFFAOYSA-N CC1=C(C=O)C(C)(C)CCC1 InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3 2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde 152.23 9895 6KX CHEMBL1952257 BXGC0011744 Eriobofuran C14H12O4 IPAVEOUAXMIIKX-UHFFFAOYSA-N COC1=C(O)C(OC)=C2OC3=CC=CC=C3C2=C1 InChI=1S/C14H12O4/c1-16-11-7-9-8-5-3-4-6-10(8)18-13(9)14(17-2)12(11)15/h3-7,15H,1-2H3 4,6-dimethoxy-8-oxatricyclo[7.4.0.02,?]trideca-1(13),2,4,6,9,11-hexaen-5-ol 244.24 178939 CHEMBL1080122 BXGC0011745 Momordin Ia C42H66O13 YLACYPLYIMKUHI-UHFFFAOYSA-N COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)C)C(O)C(OC2OCC(O)C(O)C2O)C1O InChI=1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-30(47)31(29(46)32(55-35)33(48)51-8)54-34-28(45)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50) 10-{[3,5-dihydroxy-6-(methoxycarbonyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 778.97 14162560 BXGC0011746 Momordin IIa C48H76O18 JYARCYFXDPRTFI-UHFFFAOYSA-N COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(O)C(OC2OCC(O)C(O)C2O)C1O InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-33(55)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-35(57)36(34(56)37(65-41)38(58)60-8)64-39-32(54)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H, methyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate 941.11 14162566 BXGC0011747 Momordin Ie C46H72O17 XQGKHFSVPNPHAB-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C46H72O17/c1-41(2)14-16-46(40(56)57)17-15-44(6)21(22(46)18-41)8-9-26-43(5)12-11-27(42(3,4)25(43)10-13-45(26,44)7)60-39-35(63-38-31(52)29(50)24(48)20-59-38)33(32(53)34(62-39)36(54)55)61-37-30(51)28(49)23(47)19-58-37/h8,22-35,37-39,47-53H,9-20H2,1- 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 897.05 14162563 BXGC0011748 Hemsloside Ma 2 C52H82O22 JGWOUOSRJOOXAL-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)32(58)26(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-40(73-43-35(61)31(57)25(55)21-68-43)38(37(63)39(72-45)41(64)65)71-42-34(60)30(56)24(54)20-6 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 1059.19 14162569 BXGC0011749 Reticulatamol C35H66O3 IWBHCLOBTQKEFG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-34(36)30-27-24-21-18-15-14-16-19-22-25-28-33-31-32(2)38-35(33)37/h31-32,34,36H,3-30H2,1-2H3 3-(13-hydroxytriacontyl)-5-methyl-2,5-dihydrofuran-2-one 534.9 85355815 BXGC0011750 Hydroxytyrosol 1-O-glucoside C14H20O8 PQQITYGQJLPDFC-UHFFFAOYSA-N OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2 2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 316.3 13845930 BXGC0011751 Erinapyrone C C8H10O5 ZXCJKDVKXCEBEI-UHFFFAOYSA-N CC(O)C12OC1OC(CO)=CC2=O InChI=1S/C8H10O5/c1-4(10)8-6(11)2-5(3-9)12-7(8)13-8/h2,4,7,9-10H,3H2,1H3 6-(1-hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one 186.16 85125837 BXGC0011752 Jujubasaponin IV C48H78O18 WBZFXTIEMCPGMN-UHFFFAOYSA-N CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C(C)(O)C(CC=C(C)C)OC66CC54CO6)C3(C)C)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10- 2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(3-methylbut-2-en-1-yl)-18,20-dioxahexacyclo[17.2.1.01,1?.02,11.0?,1?.01?,1?]docosan-7-yl]oxy}-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5 943.12 73204032 BXGC0011753 3,5,6-Trihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one C8H12O6 OPIUUJWCOWMEJN-UHFFFAOYSA-N COC1=C(O)CC(O)(CO)C(O)C1=O InChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9-10,12-13H,2-3H2,1H3 3,5,6-trihydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one 204.18 BXGC0011754 25-Methyl-21-tritriacontene-1,9,11-triol C34H68O3 BOYBJOZTRHQFNM-SFQUDFHCSA-N CCCCCCCCC(C)CC\C=C\CCCCCCCCCC(O)CC(O)CCCCCCCCO InChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+ (21E)-25-methyltritriacont-21-ene-1,9,11-triol 524.9 131753012 BXGC0011755 1,7-Pentatriacontadien-11-ol C35H68O MUCYVLDLUUTKSG-ORIPQNMZSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C InChI=1S/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3/b29-27+ (7E)-pentatriaconta-1,7-dien-11-ol 504.91 131753013 BXGC0011756 (4Z,7Z)-4,7-Decadien-1-ol C10H18O NKODDQZVUPANMP-FDTUMDBZSA-N CC\C=C\C\C=C/CCCO InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-7,11H,2,5,8-10H2,1H3/b4-3+,7-6- (4Z,7E)-deca-4,7-dien-1-ol 154.25 131753014 BXGC0011757 Isoannonacin A C35H64O7 DGQPZGGOYKKJLX-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(O)CCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3 5-{6,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one 596.88 128014 CHEMBL446074 BXGC0011758 Sugeonol C15H22O2 BOBZQUWDNGGBHD-UHFFFAOYSA-N CC1CCC2C(O)C3=C(C)C(=O)CC13C2(C)C InChI=1S/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3 6-hydroxy-4,10,11,11-tetramethyltricyclo[5.3.1.01,?]undec-4-en-3-one 234.33 12443125 BXGC0011759 8-Deoxy-11-hydroxy-13-chlorogrosheimin C15H19ClO4 RXUIKPFKVDKIDO-UHFFFAOYSA-N CC1C2C(CC1=O)C(=C)CCC1C2OC(=O)C1(O)CCl InChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione 298.76 131753015 BXGC0011760 Collybial C15H20O2 HMBNCKSBZMIUGA-UHFFFAOYSA-N CC1(C)CC2C1CC=C(C=O)C1C(=O)CC21C InChI=1S/C15H20O2/c1-14(2)6-11-10(14)5-4-9(8-16)13-12(17)7-15(11,13)3/h4,8,10-11,13H,5-7H2,1-3H3 2,10,10-trimethyl-4-oxotricyclo[7.2.0.02,?]undec-6-ene-6-carbaldehyde 232.32 85132500 BXGC0011761 21beta-Hydroxyhederagenin C30H48O5 SQDDCZCCYJZMCV-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O InChI=1S/C30H48O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35) 3,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 488.7 14158843 BXGC0011762 Lucyoside N C36H58O10 JAJHTUPNVRLALX-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O InChI=1S/C36H58O10/c1-31(2)15-20-19-7-8-23-32(3)11-10-25(46-29-28(42)27(41)26(40)21(17-37)45-29)33(4,18-38)22(32)9-12-35(23,6)34(19,5)13-14-36(20,30(43)44)16-24(31)39/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44) 3-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 650.84 78407206 BXGC0011763 21b-Hydroxygypsogenin C30H46O5 MFGKQCGZFKURGT-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CCC2(CC1O)C(O)=O InChI=1S/C30H46O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35) 9-formyl-3,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 486.68 53463576 BXGC0011764 Lablabsaponin I C54H82O22 HTYROAGMQCIQGD-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(CCC43C)C=O)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C54H82O22/c1-23-34(59)27(58)17-33(69-23)72-32-19-49(3,4)18-26-25-9-10-30-50(5)13-12-31(51(6,21-56)29(50)11-14-53(30,8)52(25,7)15-16-54(26,32)22-57)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(20-55)71-47)75-46-41(66)37(62)35(60) 6-({8a-formyl-9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydro 1083.22 131753016 BXGC0011765 (2a,3a)-Dihydroxy-12-ursen-24-oic acid C30H48O4 CAQINDLNYJDVHH-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1C InChI=1S/C30H48O4/c1-17-10-12-26(3)14-15-28(5)19(23(26)18(17)2)8-9-21-27(4)16-20(31)24(32)30(7,25(33)34)22(27)11-13-29(21,28)6/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34) 2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid 472.7 23132198 BXGC0011766 5,7-Megastigmadien-9-ol glucoside C19H32O6 JGUNLOSHGIQYCT-BQYQJAHWSA-N CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C19H32O6/c1-11-6-5-9-19(3,4)13(11)8-7-12(2)24-18-17(23)16(22)15(21)14(10-20)25-18/h7-8,12,14-18,20-23H,5-6,9-10H2,1-4H3/b8-7+ 2-(hydroxymethyl)-6-{[(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-yl]oxy}oxane-3,4,5-triol 356.45 131753017 BXGC0011767 Valechlorin C22H31ClO8 HHVCVAIASNFMBE-UHFFFAOYSA-N CC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(C)=O)C1(O)CCl InChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3 4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-6-yl 3-methylbutanoate 458.93 78096964 BXGC0011768 Marshmine C20H21NO5 DBEWENVYSYATOB-UHFFFAOYSA-N COC1=C(CC(O)C(C)=C)C2=C(C(O)=C1)C(=O)C1=C(N2C)C(O)=CC=C1 InChI=1S/C20H21NO5/c1-10(2)14(23)8-12-16(26-4)9-15(24)17-19(12)21(3)18-11(20(17)25)6-5-7-13(18)22/h5-7,9,14,22-24H,1,8H2,2-4H3 1,5-dihydroxy-4-(2-hydroxy-3-methylbut-3-en-1-yl)-3-methoxy-10-methyl-9,10-dihydroacridin-9-one 355.38 101696941 BXGC0011769 Physagulin A C30H38O7 GPTVOZHQPZXWDW-UHFFFAOYSA-N CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC4OC44CC=CC(=O)C4(C)C3CCC12C InChI=1S/C30H38O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,13,17,19,21-22,24-25,34H,9-12,14H2,1-6H3 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,?.0?,?.012,1?]octadeca-4,14-dien-13-yl acetate 510.62 85110396 BXGC0011770 Physagulin B C30H39ClO7 YTYRPIHQJLEEEG-UHFFFAOYSA-N CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC(O)C4(Cl)CC=CC(=O)C4(C)C3CCC12C InChI=1S/C30H39ClO7/c1-15-12-22(38-26(35)16(15)2)17(3)20-14-25(37-18(4)32)30(36)21-13-24(34)29(31)10-7-8-23(33)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,34,36H,9-13H2,1-6H3 7-chloro-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-8,11-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.02,?.011,1?]heptadeca-4,13-dien-12-yl acetate 547.08 85083174 BXGC0011771 Physagulin D C34H52O10 KRHHFPJGGBLAAH-UHFFFAOYSA-N CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC(C)=C(CO)C(=O)O1 InChI=1S/C34H52O10/c1-16-11-25(43-31(41)21(16)14-35)17(2)22-7-8-23-20-6-5-18-12-19(42-32-30(40)29(39)28(38)26(15-36)44-32)13-27(37)34(18,4)24(20)9-10-33(22,23)3/h5,17,19-20,22-30,32,35-40H,6-15H2,1-4H3 6-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-14-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one 620.77 73093474 BXGC0011772 (3beta,22E,24R)-Ergosta-4,6,8(14),22-tetraen-3-ol C28H42O SHHHPKBCWIDXJY-BQYQJAHWSA-N CC(C)C(C)\C=C\C(C)C1CCC2=C3C=CC4=CC(O)CCC4(C)C3CCC12C InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,22,24,26,29H,11-16H2,1-6H3/b8-7+ 14-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadeca-6,8,10-trien-5-ol 394.63 131753018 BXGC0011773 Alliofuroside A C44H72O18 HWYCRLFVQVFKPD-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3 2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-18-en-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 889.03 4979367 BXGC0011774 Ajocysteine C9H15NO3S3 URBPKPSYQPHFAT-ONEGZZNKSA-N NC(CSS\C=C\CS(=O)CC=C)C(O)=O InChI=1S/C9H15NO3S3/c1-2-5-16(13)6-3-4-14-15-7-8(10)9(11)12/h2-4,8H,1,5-7,10H2,(H,11,12)/b4-3+ 2-amino-3-{[(1E)-3-(prop-2-ene-1-sulfinyl)prop-1-en-1-yl]disulfanyl}propanoic acid 281.42 59288250 BXGC0011775 Ustiloxin C C23H34N4O10S GLUWKRSBTMPQNR-UHFFFAOYSA-N CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31) 2-{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid 558.6 157841 BXGC0011776 Ustiloxin D C23H34N4O8 GDXLZSYACWZHOC-UHFFFAOYSA-N CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30) 2-{[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid 494.54 72773471 BXGC0011777 Phytocassane B C20H30O4 XFRCVLKGZMPUFQ-UHFFFAOYSA-N CC1C2CCC3C(C)(C)C(O)C(O)C(O)C3(C)C2C(=O)C=C1C=C InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3 2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one 334.45 85140086 BXGC0011778 Phytocassane A C20H28O3 XVEOIKIXOSKAFL-UHFFFAOYSA-N CC1C2CCC3C(C)(C)C(=O)C(O)CC3(C)C2C(=O)C=C1C=C InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3 7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene-2,5-dione 316.43 74413537 BXGC0011779 Phytocassane D C20H28O3 DGUIKAVSMBLZCL-UHFFFAOYSA-N CC1C2CCC3C(C)(C)C(O)C(=O)CC3(C)C2C(=O)C=C1C=C InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3 7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene-3,5-dione 316.43 72781133 BXGC0011780 Phytocassane C C20H30O3 YQESGDRIAQDEQE-UHFFFAOYSA-N CC1C2CCC3C(C)(C)C(O)CC(O)C3(C)C2C(=O)C=C1C=C InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3 2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one 318.45 85101333 BXGC0011781 N-Methoxyspirobrassinol methyl ether C13H16N2O2S2 KJSKSCBVIGFOKZ-UHFFFAOYSA-N COC1N(OC)C2=CC=CC=C2C11CN=C(SC)S1 InChI=1S/C13H16N2O2S2/c1-16-11-13(8-14-12(18-3)19-13)9-6-4-5-7-10(9)15(11)17-2/h4-7,11H,8H2,1-3H3 1,2-dimethoxy-5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole] 296.41 10040237 BXGC0011782 Dehydro-4-methoxycyclobrassinin C12H10N2OS2 JDYSKRAQSOYTDY-UHFFFAOYSA-N COC1=CC=CC2=C1C1=CN=C(SC)SC1=N2 InChI=1S/C12H10N2OS2/c1-15-9-5-3-4-8-10(9)7-6-13-12(16-2)17-11(7)14-8/h3-6H,1-2H3 5-methoxy-2-(methylsulfanyl)-[1,3]thiazino[6,5-b]indole 262.35 10332932 BXGC0011783 Nigellidine C18H18N2O2 BYNDPWUDABJNCH-UHFFFAOYSA-N CC1=CC2=C(C(C3=CC=C(O)C=C3)=[N+]3CCCCN23)C([O-])=C1 InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22) 11-(4-hydroxyphenyl)-3-methyl-6H,7H,8H,9H-10?f?-pyridazino[1,2-a]indazol-10-ylium-1-olate 294.35 BXGC0011784 10,11-Epidioxycalamene C15H20O2 ALXPNLYWXCZUCG-UHFFFAOYSA-N CC1=CC=C2C(=C1)C1CCC2(C)OOC1(C)C InChI=1S/C15H20O2/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)17-16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3 4,8,11,11-tetramethyl-9,10-dioxatricyclo[6.3.2.02,?]trideca-2,4,6-triene 232.32 10399059 BXGC0011785 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine C21H17NO4 FYDZPRHXTQYOIW-UHFFFAOYSA-N COC1=C(OC)C2=C(C)N=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1 InChI=1S/C21H17NO4/c1-11-19-13(6-7-16(23-2)21(19)24-3)14-5-4-12-8-17-18(26-10-25-17)9-15(12)20(14)22-11/h4-9H,10H2,1-3H3 17,18-dimethoxy-20-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene 347.36 101673185 BXGC0011786 Dimethyl tetrasulfide C2H6S4 NPNIZCVKXVRCHF-UHFFFAOYSA-N CSSSSC InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3 dimethyltetrasulfane 158.33 79828 BXGC0011787 S-Propyl thiosulfate C3H8O3S2 XXRSQNIODUGKPF-UHFFFAOYSA-N CCCSS(O)(=O)=O InChI=1S/C3H8O3S2/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,4,5,6) (propylsulfanyl)sulfonic acid 156.22 3083960 BXGC0011788 erythro-6,8-Nonacosanediol C29H60O2 DAGYDJHSDMRWJX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3 nonacosane-6,8-diol 440.79 130335 CHEMBL336634 BXGC0011789 erythro-6,8-Hentriacontanediol C31H64O2 QNOXEINYPHZJBN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C31H64O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(33)29-30(32)27-25-6-4-2/h30-33H,3-29H2,1-2H3 hentriacontane-6,8-diol 468.84 101664408 BXGC0011790 erythro-6,8-Triacontanediol C30H62O2 QJKICUPQKNEBFJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C30H62O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-6-4-2/h29-32H,3-28H2,1-2H3 triacontane-6,8-diol 454.81 85096450 BXGC0011791 erythro-6,8-Tricosanediol C23H48O2 UTABNNBRPUDDNU-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C23H48O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-23(25)21-22(24)19-17-6-4-2/h22-25H,3-21H2,1-2H3 tricosane-6,8-diol 356.63 73074749 BXGC0011792 erythro-6,8-Heptacosanediol C27H56O2 VOOVQMDKNDAOJU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C27H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26-29H,3-25H2,1-2H3 heptacosane-6,8-diol 412.73 10387002 CHEMBL131679 BXGC0011793 erythro-6,8-Tritriacontanediol C33H68O2 KEXVEKKEEPRUMX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C33H68O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-33(35)31-32(34)29-27-6-4-2/h32-35H,3-31H2,1-2H3 tritriacontane-6,8-diol 496.89 85104056 BXGC0011794 (6R*,8S*)-6,8-Tetratriacontanediol C34H70O2 QRVPXJSEKKWYDP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C34H70O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-34(36)32-33(35)30-28-6-4-2/h33-36H,3-32H2,1-2H3 tetratriacontane-6,8-diol 510.92 85148698 BXGC0011795 erythro-6,8-Pentatriacontanediol C35H72O2 ALIQGMLANZVJJZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C35H72O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-35(37)33-34(36)31-29-6-4-2/h34-37H,3-33H2,1-2H3 pentatriacontane-6,8-diol 524.95 73087500 BXGC0011796 erythro-6,8-Pentacosanediol C25H52O2 HGYIREHUWCLKJM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C25H52O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-25(27)23-24(26)21-19-6-4-2/h24-27H,3-23H2,1-2H3 pentacosane-6,8-diol 384.68 85095318 BXGC0011797 erythro-6,8-Octacosanediol C28H58O2 YLQMTWQFHUFYEG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C28H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-6-4-2/h27-30H,3-26H2,1-2H3 octacosane-6,8-diol 426.76 73082401 BXGC0011798 erythro-6,8-Heneicosanediol C21H44O2 OGWWHCZGFKSJBF-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C21H44O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h20-23H,3-19H2,1-2H3 henicosane-6,8-diol 328.57 85152479 BXGC0011799 erythro-6,8-Dotriacontanediol C32H66O2 WTYSXXNRDGTOIT-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C32H66O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-32(34)30-31(33)28-26-6-4-2/h31-34H,3-30H2,1-2H3 dotriacontane-6,8-diol 482.87 101664409 BXGC0011800 (E)-S-1-Propenyl thiosulfate C3H6O3S2 RUVGQUCSWPRGRF-NSCUHMNNSA-N C\C=C\SS(O)(=O)=O InChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2-3H,1H3,(H,4,5,6)/b3-2+ [(1E)-prop-1-en-1-ylsulfanyl]sulfonic acid 154.21 101409344 BXGC0011801 9-Hydroxytridecyl docosanoate C35H70O3 SOELRCQALJYJGU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCC(O)CCCC InChI=1S/C35H70O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-32-35(37)38-33-29-26-23-22-24-27-31-34(36)30-6-4-2/h34,36H,3-33H2,1-2H3 9-hydroxytridecyl docosanoate 538.93 129824367 BXGC0011802 (Z)-1,5-Tridecadiene C13H24 ODMNOSMBBUQPGW-PKNBQFBNSA-N CCCCCCC\C=C\CCC=C InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,9,11H,1,4-8,10,12-13H2,2H3/b11-9+ (5E)-trideca-1,5-diene 180.33 12793708 BXGC0011803 (5Z,8Z)-1,5,8-Heptadecatriene C17H30 MYHCPULNJBZGRM-HFPDKQRBSA-N CCCCCCCC\C=C\C\C=C\CCC=C InChI=1S/C17H30/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,9,11,15,17H,1,4-8,10,12-14,16H2,2H3/b11-9+,17-15+ (5E,8E)-heptadeca-1,5,8-triene 234.42 101631554 BXGC0011804 Raphanusanin C6H9NS2 BVYUPEKENRMVJK-PLNGDYQASA-N CS\C=C1\CCNC1=S InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4- (3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione 159.27 10374706 BXGC0011805 Raphanusamide C6H9NOS FXKRKZYGKOWUNE-PLNGDYQASA-N CO\C=C1\CCNC1=S InChI=1S/C6H9NOS/c1-8-4-5-2-3-7-6(5)9/h4H,2-3H2,1H3,(H,7,9)/b5-4- (3Z)-3-(methoxymethylidene)pyrrolidine-2-thione 143.21 131753019 BXGC0011806 Citbismine A C35H32N2O10 FTTSBKFANOKIKQ-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C(C3C(OC4=C3C3=C(C(O)=C4)C(=O)C4=C(N3C)C(O)=CC=C4)C(C)(C)O)=C(OC)C=C1N2 InChI=1S/C35H32N2O10/c1-35(2,43)34-26(24-21(47-34)13-18(39)23-29(24)37(3)28-15(31(23)41)8-7-9-17(28)38)25-20(45-5)12-16-22(32(25)42)30(40)14-10-11-19(44-4)33(46-6)27(14)36-16/h7-13,26,34,38-39,42-43H,1-6H3,(H,36,40) 2-[5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-9,10-dihydroacridin-9-one 640.64 131753020 BXGC0011807 Furoparadine C17H13NO5 YVQYEEOGMKSXAW-UHFFFAOYSA-N COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C=CO3)C2=O InChI=1S/C17H13NO5/c1-18-14-8-5-6-23-12(8)7-11(20)13(14)16(21)9-3-4-10(19)17(22-2)15(9)18/h3-7,19-20H,1-2H3 5,9-dihydroxy-10-methoxy-11-methyl-6H,11H-furo[2,3-c]acridin-6-one 311.29 101680139 BXGC0011808 (E)-Squamosamide C26H27NO7 VEUGFVRUMOLGFJ-NDENLUEZSA-N COC1=CC(\C=C(/C(=O)NCCC2=CC=C(O)C=C2)C2=CC(OC)=C(O)C(OC)=C2)=CC=C1O InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12- (2Z)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 465.5 23593018 BXGC0011809 4-(3-Hydroxy-7-phenyl-6-heptenyl)-1,2-benzenediol C19H22O3 OELWYQGRQUQQPD-XBXARRHUSA-N OC(CC\C=C\C1=CC=CC=C1)CCC1=CC(O)=C(O)C=C1 InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+ 4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol 298.38 10017580 BXGC0011810 (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol C19H22O2 PXPIJNMPDAFWSF-XBXARRHUSA-N OC(CC\C=C\C1=CC=CC=C1)CCC1=CC=C(O)C=C1 InChI=1S/C19H22O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,18,20-21H,5,9-10,13H2/b8-4+ 4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]phenol 282.38 10039429 BXGC0011811 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol C22H30O7 UEKHBUNMFZUBFK-UHFFFAOYSA-N COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC(OC)=C1O InChI=1S/C22H30O7/c1-27-19-10-14(6-9-18(19)25)4-7-16(23)13-17(24)8-5-15-11-20(28-2)22(26)21(12-15)29-3/h6,9-12,16-17,23-26H,4-5,7-8,13H2,1-3H3 1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol 406.47 53462009 BXGC0011812 Tripoxyrollin C37H64O5 KCYRZEFVHDREPK-UHFFFAOYSA-N CCCCCCCCCCC1OC1CCC1OC1CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C37H64O5/c1-3-4-5-6-7-13-16-19-22-31-33(40-31)24-26-35-36(42-35)27-25-34-32(41-34)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)39-37(30)38/h28-29,31-36H,3-27H2,1-2H3 3-{12-[3-(2-{3-[2-(3-decyloxiran-2-yl)ethyl]oxiran-2-yl}ethyl)oxiran-2-yl]dodecyl}-5-methyl-2,5-dihydrofuran-2-one 588.9 131753021 BXGC0011813 Gingerglycolipid A C33H56O14 MPSGDHOYFIUPSO-PDBXOOCHSA-N CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9- 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 676.79 131753022 BXGC0011814 Gingerglycolipid B C33H58O14 UHISGSDYAIIBMO-HZJYTTRNSA-N CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9- 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z,12Z)-octadeca-9,12-dienoate 678.81 131753023 BXGC0011815 Gingerglycolipid C C33H60O14 VROZOADUAPWACT-KTKRTIGZSA-N CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H60O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h9-10,22-24,26-35,37-42H,2-8,11-21H2,1H3/b10-9- 2-hydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propyl (9Z)-octadec-9-enoate 680.82 131753024 BXGC0011816 Lepidimoic acid C12H18O10 PBUKNNGDHZLXKG-UHFFFAOYSA-N CC1OC(O)C(OC2OC(=CC(O)C2O)C(O)=O)C(O)C1O InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18) 3,4-dihydroxy-2-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]-3,4-dihydro-2H-pyran-6-carboxylic acid 322.27 4479101 BXGC0011817 (E)-Antibiotic BE 23372M C17H12O6 NKCVEROYQKLTRJ-JYOAFUTRSA-N OC1=CC(\C=C2\C=C(OC2=O)C2=CC(O)=C(O)C=C2)=CC(O)=C1 InChI=1S/C17H12O6/c18-12-4-9(5-13(19)8-12)3-11-7-16(23-17(11)22)10-1-2-14(20)15(21)6-10/h1-8,18-21H/b11-3- (3Z)-5-(3,4-dihydroxyphenyl)-3-[(3,5-dihydroxyphenyl)methylidene]-2,3-dihydrofuran-2-one 312.27 131753025 BXGC0011818 2-Hydroxy-3-methyl-4H-pyran-4-one O-(6E-cinnamoyl-b-D-glucoside) C21H22O9 JRUMXTPQUYPUHC-BQYQJAHWSA-N CC1=C(OC2OC(COC(=O)\C=C\C3=CC=CC=C3)C(O)C(O)C2O)OC=CC1=O InChI=1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/b8-7+ {3,4,5-trihydroxy-6-[(3-methyl-4-oxo-4H-pyran-2-yl)oxy]oxan-2-yl}methyl (2E)-3-phenylprop-2-enoate 418.39 131753026 BXGC0011819 Kanzonol R C22H26O5 RRBCXJUMJUPDST-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=CC(O)=CC(OC)=C2C1 InChI=1S/C22H26O5/c1-13(2)5-6-17-19(25-3)8-7-16(22(17)24)14-9-18-20(26-4)10-15(23)11-21(18)27-12-14/h5,7-8,10-11,14,23-24H,6,9,12H2,1-4H3 3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol 370.44 131753027 BXGC0011820 Kanzonol N C22H24O6 ANRYVYXUTFJPOR-UHFFFAOYSA-N COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C(O)C(CC=C(C)C)=C(O)C=C1 InChI=1S/C22H24O6/c1-12(2)4-5-15-18(24)7-6-14(21(15)26)13-8-16-20(27-3)9-19(25)17(10-23)22(16)28-11-13/h4,6-7,9-10,13,24-26H,5,8,11H2,1-3H3 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde 384.42 131753028 BXGC0011821 Kanzonol M C23H26O6 KZQAGRHRFKIERV-UHFFFAOYSA-N COC1=C(CC=C(C)C)C(O)=C(C=C1)C1COC2=C(C=O)C(O)=CC(OC)=C2C1 InChI=1S/C23H26O6/c1-13(2)5-6-16-20(27-3)8-7-15(22(16)26)14-9-17-21(28-4)10-19(25)18(11-24)23(17)29-12-14/h5,7-8,10-11,14,25-26H,6,9,12H2,1-4H3 7-hydroxy-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde 398.45 131753029 BXGC0011822 Kanzonol O C22H22O6 KSXQVRGDUCBPNX-UHFFFAOYSA-N COC1=C2CC(COC2=C(C=O)C(O)=C1)C1=C2OC(C)(C)C=CC2=C(O)C=C1 InChI=1S/C22H22O6/c1-22(2)7-6-14-17(24)5-4-13(21(14)28-22)12-8-15-19(26-3)9-18(25)16(10-23)20(15)27-11-12/h4-7,9-10,12,24-25H,8,11H2,1-3H3 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde 382.41 131753030 BXGC0011823 Persin C23H40O4 IBDVBNUJEGRVQN-NQLNTKRDSA-N CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(O)COC(C)=O InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10- (12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dien-1-yl acetate 380.56 5283266 BXGC0011824 6-Methylheptadecane C18H38 RLXHXVUABXKBOE-UHFFFAOYSA-N CCCCCCCCCCCC(C)CCCCC InChI=1S/C18H38/c1-4-6-8-9-10-11-12-13-15-17-18(3)16-14-7-5-2/h18H,4-17H2,1-3H3 6-methylheptadecane 254.49 528498 BXGC0011825 3-Eicosyne C20H38 AQBXRWJMJJJCLI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC#CCC InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3 icos-3-yne 278.52 549159 BXGC0011826 5-Eicosyne C20H38 ZPJDHJXVUOPHKD-UHFFFAOYSA-N CCCCCCCCCCCCCCC#CCCCC InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-9,11,13-20H2,1-2H3 icos-5-yne 278.52 557014 BXGC0011827 9-Icosyne C20H38 ARULVMGJDAAVBD-UHFFFAOYSA-N CCCCCCCCCCC#CCCCCCCCC InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-17,19H2,1-2H3 icos-9-yne 278.52 557019 BXGC0011828 (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol C28H46O2 GVYKPOLJSCOPHA-UHFFFAOYSA-N CC(CCC=C(C)C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)22-11-15-28(6)25-23(12-14-27(22,28)5)26(4)13-10-21(29)16-20(26)17-24(25)30/h8,12,19-22,24-25,29-30H,7,9-11,13-17H2,1-6H3 2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-ene-5,9-diol 414.66 85624090 BXGC0011829 (3alpha,5alpha,7alpha)-14-Methylergosta-9(11),24(28)-dien-3,7-diol C29H48O2 XCSSKRDLJIUVCE-UHFFFAOYSA-N CC(C)C(=C)CCC(C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C InChI=1S/C29H48O2/c1-18(2)19(3)8-9-20(4)23-11-15-29(7)26-24(12-14-28(23,29)6)27(5)13-10-22(30)16-21(27)17-25(26)31/h12,18,20-23,25-26,30-31H,3,8-11,13-17H2,1-2,4-7H3 2,11,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadec-1(17)-ene-5,9-diol 428.69 85623761 BXGC0011830 Artonin U C21H20O5 BSZYNZDGUZYMDL-UHFFFAOYSA-N COC1=C(CC=C(C)C)C2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C=C1 InChI=1S/C21H20O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10-11,22,24H,9H2,1-3H3 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 352.38 44258358 BXGC0011831 Artonin V C25H26O7 HZQCZAYJXNCOSH-UHFFFAOYSA-N CC(C)=CCC1=C2OC(=C(CC=C(C)C)C(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1O InChI=1S/C25H26O7/c1-12(2)5-7-14-17(26)11-21(30)22-23(31)15(8-6-13(3)4)24(32-25(14)22)16-9-19(28)20(29)10-18(16)27/h5-6,9-11,26-30H,7-8H2,1-4H3 5,7-dihydroxy-3,8-bis(3-methylbut-2-en-1-yl)-2-(2,4,5-trihydroxyphenyl)-4H-chromen-4-one 438.47 129687399 BXGC0011832 Kanzonol L C30H32O6 CLXMHBYPZWNJQI-UHFFFAOYSA-N CC(C)=CCC1=C(O)C(CC=C(C)C)=C2OC=C(C(=O)C2=C1O)C1=C2OC(C)(C)C=CC2=C(O)C=C1 InChI=1S/C30H32O6/c1-16(2)7-9-20-25(32)21(10-8-17(3)4)29-24(26(20)33)27(34)22(15-35-29)18-11-12-23(31)19-13-14-30(5,6)36-28(18)19/h7-8,11-15,31-33H,9-10H2,1-6H3 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-8-yl)-6,8-bis(3-methylbut-2-en-1-yl)-4H-chromen-4-one 488.57 131753032 BXGC0011833 Camelliatannin F C48H34O26 QVQMITBCNKWSNM-UMAPGEFWSA-N [H][C@@]12[C@@H]3OC(=O)[C@@]4([H])C(=C(O)C(=O)C14OC1=CC(O)=C4C[C@@H](O)[C@H](OC4=C21)C1=CC(O)=C(O)C=C1)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]3[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O InChI=1S/C48H34O26/c49-15-2-1-10(3-17(15)51)38-21(55)4-11-16(50)8-23-27(39(11)70-38)29-41-42(73-46(67)14-7-20(54)33(59)36(62)26(14)28-30(47(68)72-41)48(29,74-23)43(64)37(28)63)40-22(56)9-69-44(65)12-5-18(52)31(57)34(60)24(12)25-13(45(66)71-40)6-19(53)32(5 9-(3,4-dihydroxyphenyl)-15-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,?]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.0?,11.01?,23.02?,2?]nonacosa-3(12), 1026.77 BXGC0011834 Camelliatannin G C49H34O29 MMIYRWRTSJNIBU-GMCWXHQDSA-N [H][C@@]12[C@@H]3OC(=O)C4=C(C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]3[C@@H]3OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC[C@H]3O)C(O)(OC(=O)C14OC1=CC(O)=C3C[C@@H](O)[C@H](OC3=C21)C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63)26(14)28-30(45(67)75-40)48(29,77-23)47(7 20-(3,4-dihydroxyphenyl)-14-{3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,?]nonadeca-1(15),2,4,6,16,18-hexaen-10-yl}-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,1?.0?,2?.0?,11.01?,2?.01?,2 1086.78 BXGC0011835 Camelliatannin H C68H48O44 ZBMOTLSIXHTGAG-PKEATESCSA-N OC1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)O[C@H]1C(O)O[C@@H]3COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]3[C@@H]1OC(=O InChI=1S/C68H48O44/c69-20-1-12(2-21(70)37(20)77)59(92)109-55-53-29(10-102-60(93)13-3-22(71)38(78)45(85)31(13)33-15(62(95)107-53)5-24(73)40(80)47(33)87)105-67(100)57(55)112-66(99)19-8-27(76)43(83)51(91)52(19)104-28-9-18-36(50(90)44(28)84)35-17(7-26(75)42(8 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl 2-({7,8,9,12,13,20,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxahe 1569.08 16199067 BXGC0011836 4-Phenyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione C18H10O3 ISOSGRNBACDIEA-UHFFFAOYSA-N O=C1OC(=O)C2=C(C=CC3=C2C1=CC=C3)C1=CC=CC=C1 InChI=1S/C18H10O3/c19-17-14-8-4-7-12-9-10-13(11-5-2-1-3-6-11)16(15(12)14)18(20)21-17/h1-10H 6-phenyl-3-oxatricyclo[7.3.1.0?,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione 274.27 11818168 CHEMBL3593482 BXGC0011837 2-(4-Hydroxyphenyl)naphthalic anhydride C18H10O4 YFQUGKAERRJRCN-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C2C(=O)OC(=O)C3=CC=CC(C=C1)=C23 InChI=1S/C18H10O4/c19-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(21)22-17(14)20/h1-9,19H 6-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0?,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione 290.27 10424295 BXGC0011838 (S)-2,3-Dihydro-5-hydroxy-2-methyl-1,4-naphthoquinone C11H10O3 ALPCEXCHMFUSAN-UHFFFAOYSA-N CC1CC(=O)C2=C(C=CC=C2O)C1=O InChI=1S/C11H10O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,12H,5H2,1H3 5-hydroxy-2-methyl-1,2,3,4-tetrahydronaphthalene-1,4-dione 190.2 14412241 BXGC0011839 Kinobeon A C20H20O6 KQTQOJWCKLPTGL-AATRIKPKSA-N COC1=CC(=C\C=C\C=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3/b6-5+ 4-[(2E)-4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one 356.37 10237057 BXGC0011840 Artonin Q C31H30O8 RYPVESRWZADKJR-UHFFFAOYSA-N COC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2CC=C(C)C)C1=O)C(C)=C InChI=1S/C31H30O8/c1-14(2)8-9-17-26-16(10-11-30(5,6)39-26)24(33)22-25(34)19-12-18(15(3)4)23-21(28(19)38-27(17)22)20(32)13-31(23,36)29(35)37-7/h8,10-12,33,36H,3,9,13H2,1-2,4-7H3 methyl 7,14-dihydroxy-18,18-dimethyl-21-(3-methylbut-2-en-1-yl)-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.03,11.0?,?.01?,2?]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate 530.57 131753034 BXGC0011841 Artonin R C31H30O10 DHSZUELPJXKISQ-PKNBQFBNSA-N COC(=O)C1(O)CC(=O)C2=C1C(=CC1=C2OC2=C(C(O)=C3C=CC(C)(C)OC3=C2\C=C\C(C)(C)OO)C1=O)C(C)=C InChI=1S/C31H30O10/c1-14(2)17-12-18-24(34)21-23(33)15-8-10-29(3,4)40-25(15)16(9-11-30(5,6)41-37)26(21)39-27(18)20-19(32)13-31(36,22(17)20)28(35)38-7/h8-12,33,36-37H,1,13H2,2-7H3/b11-9+ methyl 21-[(1E)-3-hydroperoxy-3-methylbut-1-en-1-yl]-7,14-dihydroxy-18,18-dimethyl-5,12-dioxo-9-(prop-1-en-2-yl)-2,19-dioxapentacyclo[11.8.0.03,11.0?,?.01?,2?]henicosa-1(13),3(11),4(8),9,14,16,20-heptaene-7-carboxylate 562.56 131753035 BXGC0011842 Heterophylol C26H32O4 VDNFSSVVXBUKRX-UHFFFAOYSA-N COC1=CC(OC)=C2CC3C(CC2=C1CC=C(C)C)C(C)(C)OC1=C3C=CC(O)=C1 InChI=1S/C26H32O4/c1-15(2)7-9-17-19-13-22-20(12-21(19)24(29-6)14-23(17)28-5)18-10-8-16(27)11-25(18)30-26(22,3)4/h7-8,10-11,14,20,22,27H,9,12-13H2,1-6H3 9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-en-1-yl)-6a,7,12,12a-tetrahydro-6H-5-oxatetraphen-3-ol 408.53 15227962 BXGC0011843 1,2,2'-Trisinapoylgentiobioside C45H52O23 HVHNDGOZMSAQDC-SRDSWEMOSA-N COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18,30-31,38-46,50-56H, 6-{[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 960.88 131753036 BXGC0011844 Feruloyldihydro-beta-sitosterol C39H60O4 RAKOKKNCCBUUMP-OCZIXQBLSA-N CC[C@@H](C(C)C)CC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1 InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31?,32-,33?,34?,3 (2S,5S,7S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 592.89 131753037 BXGC0011845 6''-(3-Hydroxy-3-methylbutanoyl)astragalin C27H28O15 ZALWWUJLKFBCQF-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32) 5-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 592.5 23757216 BXGC0011846 24-Epibrassinolide C28H48O6 IXVMHGVQKLDRKH-UHFFFAOYSA-N CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3 15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,?.012,1?]octadecan-8-one 480.68 3239 CHEMBL1967970 BXGC0011847 Philosamixanthin C40H54O2 OABQIJAIRYEICK-DKLMTRRASA-N C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,36-37,42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one 566.86 5471692 CHEMBL1999562 BXGC0011848 2a-Hydroxygypsogenin 3-O-b-D-glucoside C36H56O10 UMZJDWXXVAQSPZ-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H56O10/c1-31(2)11-13-36(30(43)44)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(33(4,18-38)23(32)9-10-35(24,34)6)46-29-27(42)26(41)25(40)22(17-37)45-29/h7,18,20-29,37,39-42H,8-17H2,1-6H3,(H,43,44) 9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 648.82 131753038 BXGC0011849 N-Methoxyspirobrassinol C12H14N2O2S2 YMIMEAOCSJOCSI-UHFFFAOYSA-N CON1C(O)C2(CN=C(SC)S2)C2=CC=CC=C12 InChI=1S/C12H14N2O2S2/c1-16-14-9-6-4-3-5-8(9)12(10(14)15)7-13-11(17-2)18-12/h3-6,10,15H,7H2,1-2H3 1-methoxy-5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]-2-ol 282.38 10265811 CHEMBL2442555 BXGC0011850 Gitogenin 3-[glucosyl-(1->2)-glucosyl-(1->4)-galactoside] C45H74O19 CGORMVKERVDQKF-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 919.06 73800783 BXGC0011851 2-Deoxybrassinolide C28H48O5 LLFIMDUWAVPJEJ-UHFFFAOYSA-N CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)CCC4(C)C3CCC12C InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3 15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,?.012,1?]octadecan-8-one 464.68 14153905 BXGC0011852 3''-Chloro-3''-deoxytriphasiol C19H23ClO5 ABSHGVKRCLSRQK-UHFFFAOYSA-N CC(C)C(=O)CC1=C(OCC(O)C(C)(C)Cl)C=CC2=C1OC(=O)C=C2 InChI=1S/C19H23ClO5/c1-11(2)14(21)9-13-15(24-10-16(22)19(3,4)20)7-5-12-6-8-17(23)25-18(12)13/h5-8,11,16,22H,9-10H2,1-4H3 7-(3-chloro-2-hydroxy-3-methylbutoxy)-8-(3-methyl-2-oxobutyl)-2H-chromen-2-one 366.84 101925925 BXGC0011853 Corchorosol A C29H44O9 KISYRRMFQYIIFQ-UHFFFAOYSA-N CC1OC(CC(O)C1O)OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1 InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3 4-{5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl}-2,5-dihydrofuran-2-one 536.65 4254782 BXGC0011854 Sonchifolin C21H26O6 DBSZDVZLFLCIOQ-VPXSVSNXSA-N COC(=O)C1=C/CC\C(C)=C\C2OC(=O)C(=C)C2C(C\1)OC(=O)C(\C)=C/C InChI=1S/C21H26O6/c1-6-13(3)19(22)26-17-11-15(21(24)25-5)9-7-8-12(2)10-16-18(17)14(4)20(23)27-16/h6,9-10,16-18H,4,7-8,11H2,1-3,5H3/b12-10+,13-6-,15-9+ methyl 10-methyl-4-{[(2Z)-2-methylbut-2-enoyl]oxy}-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate 374.43 131753040 BXGC0011855 Marshdine C16H13NO5 HIDPWENUZOGSOF-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C2=C(OCO2)C=C1 InChI=1S/C16H13NO5/c1-17-10-5-8(20-2)6-11(18)13(10)15(19)9-3-4-12-16(14(9)17)22-7-21-12/h3-6,18H,7H2,1-2H3 7-hydroxy-9-methoxy-11-methyl-2H,6H,11H-[1,3]dioxolo[4,5-c]acridin-6-one 299.28 131753041 BXGC0011856 8-Methyldihydrochelerythrine C22H21NO4 NDRJOHZGHCUTCQ-UHFFFAOYSA-N COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2C)C2=CC3=C(OCO3)C=C2C=C1 InChI=1S/C22H21NO4/c1-12-20-14(7-8-17(24-3)22(20)25-4)15-6-5-13-9-18-19(27-11-26-18)10-16(13)21(15)23(12)2/h5-10,12H,11H2,1-4H3 17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene 363.41 101673184 BXGC0011857 8-Deoxy-11,13-dihydroxygrosheimin C15H20O5 XJUFXNXZZRHROZ-UHFFFAOYSA-N CC1C2C(CC1=O)C(=C)CCC1C2OC(=O)C1(O)CO InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione 280.32 5260103 BXGC0011858 3alpha-12-Ursene-3,24-diol C30H50O2 OWRQLFZZRDBJKV-UHFFFAOYSA-N CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1C InChI=1S/C30H50O2/c1-19-10-13-26(3)16-17-29(6)21(25(26)20(19)2)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3 4-(hydroxymethyl)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol 442.72 75986879 BXGC0011859 Feruloyl-beta-sitosterol C39H58O4 ROUSJNZGMHNWOS-OJJOFZOASA-N CC[C@H](CC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)\C=C\C1=CC=C(O)C(OC)=C1)C(C)C InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,30+,31+,32-,33+, (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 590.88 9938436 CHEMBL3799667 BXGC0011860 Isochinomin C20H20O11 VXVIYGXUCPLQBI-UHFFFAOYSA-N COC1=C(C2OC(CO)C(O)C(O)C2O)C2=C(C(O)=C1)C(=O)C1=C(O2)C=C(O)C(O)=C1 InChI=1S/C20H20O11/c1-29-11-4-9(24)13-15(25)6-2-7(22)8(23)3-10(6)30-19(13)14(11)20-18(28)17(27)16(26)12(5-21)31-20/h2-4,12,16-18,20-24,26-28H,5H2,1H3 1,6,7-trihydroxy-3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one 436.37 75253041 BXGC0011861 (+)-Lyoniresinol 9-glucoside C28H38O13 PACBNJFGEWTGCE-UHFFFAOYSA-N COC1=CC(=CC(OC)=C1O)C1C(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C12 InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3 2-{[6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 582.59 74256819 BXGC0011862 Neoliquiritin 4'-[apiosyl-(1->2)-glucoside] C32H40O18 JUYBMOHJXUXKDN-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)C=C2)C(O)C(O)C1O InChI=1S/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2 2-{4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]phenyl}-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 712.65 74819335 BXGC0011863 7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) C34H32O15 MRZUIFKFQDDCQC-TWGQIWQCSA-N COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3OC(=O)\C=C/C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O InChI=1S/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6- 2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate 680.61 131753042 BXGC0011864 Cyanidin 3-(6-feruloylglucoside) 5-(6-malonylglucoside) C40H41O22 MWFHUILXIXNBKO-UHFFFAOYSA-O COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(COC(=O)CC(O)=O)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)=C1 InChI=1S/C40H40O22/c1-55-25-8-16(2-5-21(25)43)3-7-30(47)56-14-27-32(49)35(52)37(54)40(62-27)60-26-12-19-23(58-38(26)17-4-6-20(42)22(44)9-17)10-18(41)11-24(19)59-39-36(53)34(51)33(50)28(61-39)15-57-31(48)13-29(45)46/h2-12,27-28,32-37,39-40,49-54H,13-15H2,1 5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 873.74 131753043 BXGC0011865 Alatanin 1 C38H41O20 LJRPBUHSDYCLFX-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OC2C(CO)OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(O)C2O)=CC(OC)=C1O InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)45)3-6-28(44)58-36-26(13-39)56-37(34(50)32(36)48)53-14-27-30(46)31(47)33(49)38(57-27)55-25-12-18-20(42)10-17(40)11-22(18)54-35(25)16-4-5-19(41)21(43)9-16/h3-12,26-27,30-34,36-39,46-50H,13-14H2,1-2H3,(H4-,40 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 817.72 131753044 BXGC0011866 Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside C48H57O28 JSIMVXMJRFINRS-FPYGCLRLSA-O OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-5 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)o 1081.95 131753045 BXGC0011867 Cyanidin 3-[6-(4-glucosylferuloyl)sophoroside] 5-glucoside C49H59O29 DYGVXLHJKPMICV-XVNBXDOJSA-O COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(\C=C\C(=O)OCC2OC(OC3=C([O+]=C4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1 InChI=1S/C49H58O29/c1-68-26-8-17(2-6-23(26)71-46-41(65)37(61)33(57)28(13-50)74-46)3-7-32(56)69-16-31-36(60)40(64)45(78-48-43(67)39(63)35(59)30(15-52)76-48)49(77-31)73-27-12-20-24(70-44(27)18-4-5-21(54)22(55)9-18)10-19(53)11-25(20)72-47-42(66)38(62)34(58)2 3-{[4,5-dihydroxy-6-({[(2E)-3-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydro 1111.98 131753046 BXGC0011868 Cyanidin 3-(6-coumaryl-2'-sinapoylsophoroside) 5-glucoside C53H57O27 ONNRUPQNEBXWOW-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O InChI=1S/C53H56O27/c1-70-32-13-23(14-33(71-2)40(32)62)6-12-39(61)79-49-45(67)42(64)36(20-55)77-53(49)80-50-46(68)43(65)37(21-72-38(60)11-5-22-3-8-25(56)9-4-22)78-52(50)75-34-18-27-30(73-48(34)24-7-10-28(58)29(59)15-24)16-26(57)17-31(27)74-51-47(69)44(66)4 3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(h 1126 131753047 BXGC0011869 Cyanidin 3-(6-feruloyl-2'-sinapoylsophoroside) 5-glucoside C54H59O28 YDZFANGJNKDDKY-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C([O+]=C5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C4=CC(O)=C(O)C=C4)OC(COC(=O)\C=C\C4=CC(OC)=C(O)C=C4)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O InChI=1S/C54H58O28/c1-71-32-12-22(4-8-28(32)59)5-10-39(61)74-21-38-44(66)47(69)51(82-54-50(46(68)43(65)37(20-56)79-54)81-40(62)11-6-23-13-33(72-2)41(63)34(14-23)73-3)53(80-38)77-35-18-26-30(75-49(35)24-7-9-27(58)29(60)15-24)16-25(57)17-31(26)76-52-48(70)4 3-({3-[(4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihy 1156.03 131753048 BXGC0011870 Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] C32H39O20 RAHCBDLMLRVOBZ-UHFFFAOYSA-O OCC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1 3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 743.64 4481457 BXGC0011871 Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] C39H43O22 NKWMVPVTAGESHZ-UHFFFAOYSA-O OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,( 3-({4,5-dihydroxy-6-[({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl}oxy)methyl]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 863.75 74976921 BXGC0011872 Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[4-hydroxycinnamoyl-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] C41H45O22 AVYXHYMPVRRQIG-UHFFFAOYSA-O OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-5 3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 889.78 131753049 BXGC0011873 Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxy-3-methoxycinnamoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] C42H47O23 MUQNMJSHMPEZCV-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)=CC=C1O InChI=1S/C42H46O23/c1-57-26-8-16(2-5-21(26)45)3-7-30(49)58-14-28-32(51)34(53)37(56)40(63-28)60-15-29-33(52)35(54)39(65-41-36(55)31(50)24(48)13-59-41)42(64-29)62-27-12-19-22(46)10-18(43)11-25(19)61-38(27)17-4-6-20(44)23(47)9-17/h2-12,24,28-29,31-37,39-42,4 3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 919.81 131753050 BXGC0011874 Alatanin C C38H41O20 UOEASSRAYLSNGX-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-38,45-50H,13-14H2,1-2H3,(H4-,39 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 817.72 131753051 BXGC0011875 Alatanin B C61H71O34 XGIATRRVWDRDPO-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OCC2OC(OCC3OC(OC4=CC5=C(O)C=C(OC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(O)C6O)C=C5[O+]=C4C4=CC=C(O)C(OC5OC(CO)C(O)C(O)C5O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(7 5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5 1348.2 131753052 BXGC0011876 Alatanin A C67H81O39 HWNDTEYNINVJQQ-UHFFFAOYSA-O COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC(O)=C4C=C(OC5OC(COC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89) 3-{[6-({[3,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethy 1510.34 131753053 BXGC0011877 Cycloartocarpin C26H26O6 FUOITKFXHPXSCA-SOFGYWHQSA-N COC1=CC2=C(C=C1)C1=C(C(O2)C=C(C)C)C(=O)C2=C(O1)C=C(O)C(\C=C\C(C)C)=C2O InChI=1S/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+ 1,3-dihydroxy-8-methoxy-2-[(1E)-3-methylbut-1-en-1-yl]-11-(2-methylprop-1-en-1-yl)-11,12-dihydro-5,10-dioxatetraphen-12-one 434.48 44258302 CHEMBL463093 BXGC0011878 (-)-Shinpterocarpin C20H18O4 QGPHRCQDTPCIQI-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2CO1 InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3 17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosa-1(13),4(9),5,7,14(19),15,20-heptaen-6-ol 322.35 85114192 BXGC0011879 Myrigalone G C17H18O4 BMBFYUFAFGLKJJ-UHFFFAOYSA-N COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1 InChI=1S/C17H18O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-phenylpropan-1-one 286.32 9947802 BXGC0011880 Myrigalone H C17H18O4 ZDJYWPQCNAPESX-UHFFFAOYSA-N COC1=C(C(=O)CCC2=CC=CC=C2)C(O)=C(C)C(O)=C1 InChI=1S/C17H18O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylpropan-1-one 286.32 10085385 BXGC0011881 Pelargonidin 5-galactoside C21H21O10 AFRWRFLTMADQHJ-UHFFFAOYSA-O OCC1OC(OC2=CC(O)=CC3=C2C=C(O)C(=[O+]3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-6-11(24)5-14-12(15)7-13(25)20(29-14)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 433.39 74976918 BXGC0011882 Peonidin 3-lathyroside C27H31O15 PYUGATAPBPHGFK-UHFFFAOYSA-O COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1?f?-chromen-1-ylium 595.53 74977015 BXGC0011883 1-Methoxyphaseollin C21H20O5 JQFXBCOZQHXLQX-UHFFFAOYSA-N COC1=C(O)C=CC2=C1OCC1C2OC2=C1C=CC1=C2C=CC(C)(C)O1 InChI=1S/C21H20O5/c1-21(2)9-8-12-16(26-21)7-5-11-14-10-24-19-13(18(14)25-17(11)12)4-6-15(22)20(19)23-3/h4-9,14,18,22H,10H2,1-3H3 6-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.0?,1?.01?,1?]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol 352.38 131753054 BXGC0011884 1-O-Caffeoyl-(b-D-glucose 6-O-sulfate) C15H18O12S GAIBMNYWJJJOQO-DUXPYHPUSA-N OC1C(COS(O)(=O)=O)OC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C15H18O12S/c16-8-3-1-7(5-9(8)17)2-4-11(18)27-15-14(21)13(20)12(19)10(26-15)6-25-28(22,23)24/h1-5,10,12-17,19-21H,6H2,(H,22,23,24)/b4-2+ [(6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]sulfonic acid 422.36 131753055 BXGC0011885 1-O-p-Coumaroyl-(b-D-glucose 6-O-sulfate) C15H18O11S OMFHKRCSRGUKRK-ZZXKWVIFSA-N OC1C(COS(O)(=O)=O)OC(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C15H18O11S/c16-9-4-1-8(2-5-9)3-6-11(17)26-15-14(20)13(19)12(18)10(25-15)7-24-27(21,22)23/h1-6,10,12-16,18-20H,7H2,(H,21,22,23)/b6-3+ [(3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methoxy]sulfonic acid 406.36 131753056 BXGC0011886 1-O-Sinapoylglucose C17H22O10 XRKBRPFTFKKHEF-ONEGZZNKSA-N COC1=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+ 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 386.35 6168296 BXGC0011887 (3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside C19H34O8 MRPDHXXPDCVBPQ-AATRIKPKSA-N CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1(O)C(C)CC(O)CC1(C)C InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+ 2-{[(3E)-4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 390.47 16745401 CHEMBL1365711 BXGC0011888 Panaxynol linoleate C35H54O2 QALUBIVHAOUQRD-XEJKXIQKSA-N CCCCCCC\C=C\CC#CC#CC(OC(=O)CCCCCCC\C=C\C\C=C/CCCCC)C=C InChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19+,22-18+ (9E)-heptadeca-1,9-dien-4,6-diyn-3-yl (9E,12Z)-octadeca-9,12-dienoate 506.8 131753057 BXGC0011889 Helianthoside C C70H114O34 KJOWFPGVPJXPDN-UHFFFAOYSA-N CC1OC(OC2C(C)OC(OC3C(O)C(COC4OCC(O)C(O)C4O)OC(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(O)CC65C)C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10) 3-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy 1499.63 131753058 BXGC0011890 Panaxoside B C30H52O4 SHCBCKBYTHZQGZ-UHFFFAOYSA-N CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3 14-(2-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-5,8,16-triol 476.74 22392424 BXGC0011891 Hericene A C35H56O5 PLUINHYLFTYIKB-BYNJWEBRSA-N CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O InChI=1S/C35H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)40-27-30-25-33(39-5)31(35(38)32(30)26-36)24-23-29(4)21-19-20-28(2)3/h20,23,25-26,38H,6-19,21-22,24,27H2,1-5H3/b29-23+ {4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl hexadecanoate 556.82 50925563 BXGC0011892 Hericene B C37H58O5 UJSYMVCGDZCLIO-DILIWIBYSA-N CCCCCCCC\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O InChI=1S/C37H58O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27-28,40H,6-12,15-21,23-24,26,29H2,1-5H3/b14-13+,31-25+ {4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E)-octadec-9-enoate 582.85 131753059 BXGC0011893 Hericene C C37H60O5 MUPDKCFZUFURPT-QCKNELIISA-N CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+ {4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate 584.87 92035057 BXGC0011894 Camellioferin A C75H52O48 DHSNCFWMRQXVQT-IGXGVPAYSA-N OC1O[C@@H]2COC(=O)C3=C(C(O)=C(O)C(OC4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]4[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)O[C@@H]5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(O)C(O)=C(O)C=C6C(=O)O[C@H]5[C@@H]4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@@H]2OC(=O)C3= InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)119-62-60-35(13-113-67(104)16-5-27(80)44(88)51(95)36(16)37-17(70(107)118-60)6-28(81)45(89)52(37)96)116-75(123-66(103)15-3-25(78)43(87)26(79)4-15)64(62)122-73(110)22-10-32(85)49(93)57(101)58(22)114-33- 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(2,3,4-trihydroxybenzoyloxy)-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo 1721.19 BXGC0011895 20(29)-Lupene-2a,3b,28-triol C30H50O3 YTLCVRQYWKFDSE-UHFFFAOYSA-N CC(=C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C12 InChI=1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(24(19)30)8-9-23-27(5)16-21(32)25(33)26(3,4)22(27)11-12-29(23,28)7/h19-25,31-33H,1,8-17H2,2-7H3 5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosane-16,17-diol 458.72 74976566 BXGC0011896 3,28-Dihexadecanoyl 20(29)-lupene-2a,3b,28-triol C62H110O5 RHHIAWXSQKGCMB-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC12CCC(C1C1CCC3C4(C)CC(O)C(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C4CCC3(C)C1(C)CC2)C(C)=C InChI=1S/C62H110O5/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-54(64)66-47-62-43-40-49(48(3)4)56(62)50-38-39-53-59(7)46-51(63)57(58(5,6)52(59)41-42-61(53,9)60(50,8)44-45-62)67-55(65)37-35-33-31-29-27-25-23-21-19-17-15-13-11-2/h49-53,56-57,63H,3,10-47H2,1 [17-(hexadecanoyloxy)-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,1?.0?,?.01?,1?]henicosan-5-yl]methyl hexadecanoate 935.53 131753061 BXGC0011897 (3b,5a,25R)-3-Hydroxyspirostan-6-one 3-[2-acetylarabinosyl-(1->6)-glucoside] C40H62O14 LYOWCAVVHJOCKI-UHFFFAOYSA-N CC1C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3OC(C)=O)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C40H62O14/c1-18-6-11-40(50-15-18)19(2)30-28(54-40)14-24-22-13-26(42)25-12-21(7-9-38(25,4)23(22)8-10-39(24,30)5)52-36-34(47)33(46)32(45)29(53-36)17-49-37-35(51-20(3)41)31(44)27(43)16-48-37/h18-19,21-25,27-37,43-47H,6-17H2,1-5H3 4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-19'-oneoxy}oxan-2-yl)methoxy]oxan-3-yl acetate 766.91 74029744 BXGC0011898 Ilicifolinoside A C11H20O7 CCMAOVDWTXGECN-KXFIGUGUSA-N C\C(COC1OC(CO)C(O)C(O)C1O)=C\CO InChI=1S/C11H20O7/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-16H,3-5H2,1H3/b6-2- 2-{[(2Z)-4-hydroxy-2-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 264.27 131753062 BXGC0011899 (Z)-2-Methyl-2-butene-1,4-diol 4-O-beta-D-glucoside C11H20O7 MTNPSFBFGZMJPZ-KXFIGUGUSA-N C\C(CO)=C\COC1OC(CO)C(O)C(O)C1O InChI=1S/C11H20O7/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-16H,3-5H2,1H3/b6-2- 2-{[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 264.27 131753063 BXGC0011900 Bis(methylsulfonylmethyl) disulfide C4H10O4S4 IOXAYNQOZILPBK-UHFFFAOYSA-N CS(=O)(=O)CSSCS(C)(=O)=O InChI=1S/C4H10O4S4/c1-11(5,6)3-9-10-4-12(2,7)8/h3-4H2,1-2H3 [(methanesulfonylmethyl)disulfanyl]methanesulfonylmethane 250.38 194638 BXGC0011901 Benzyl beta-primeveroside C18H26O10 WOGBNISMMIOPAZ-UHFFFAOYSA-N OC1COC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2 2-(benzyloxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 402.39 14730864 CHEMBL1371061 BXGC0011902 4'-O-Glucopyranosylsinapic acid C17H22O10 KKLWTTVTWMTNBP-ONEGZZNKSA-N COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+ (2E)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid 386.35 6121909 BXGC0011903 Hydrojuglone glucoside C16H18O8 PUKLOSMRXIAWPE-UHFFFAOYSA-N OCC1OC(OC2=CC=CC3=C(O)C=CC(O)=C23)C(O)C(O)C1O InChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-3-1-2-7-8(18)4-5-9(19)12(7)10/h1-5,11,13-22H,6H2 2-[(5,8-dihydroxynaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 338.31 78012803 BXGC0011904 Kanzonol Q C15H16O4 HJUDWPJIBKIYQS-UHFFFAOYSA-N COC1=C2C=CC(=O)OC2=CC2=C1CCC(C)(C)O2 InChI=1S/C15H16O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-5,8H,6-7H2,1-3H3 5-methoxy-8,8-dimethyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one 260.29 11253965 CHEMBL559604 BXGC0011905 Kanzonol P C22H24O5 ZCGOJWAIXQAUMW-UHFFFAOYSA-N COC1=CC2=C(C3OC4=C(C=CC(O)=C4)C3CO2)C(OC)=C1CC=C(C)C InChI=1S/C22H24O5/c1-12(2)5-7-15-17(24-3)10-19-20(21(15)25-4)22-16(11-26-19)14-8-6-13(23)9-18(14)27-22/h5-6,8-10,16,22-23H,7,11H2,1-4H3 3,5-dimethoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.02,?.011,1?]heptadeca-2(7),3,5,11(16),12,14-hexaen-14-ol 368.42 77916093 BXGC0011906 Methoxyeugenol C11H14O3 FWMPKHMKIJDEMJ-UHFFFAOYSA-N COC1=CC(CC=C)=CC(OC)=C1O InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3 2,6-dimethoxy-4-(prop-2-en-1-yl)phenol 194.23 226486 CHEMBL2059292 BXGC0011907 2-O-(E-p-Hydroxycinnamoyl)-(x)-glyceric acid C12H12O6 UYRFKSDZFBCTMU-ZZXKWVIFSA-N OCC(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O InChI=1S/C12H12O6/c13-7-10(12(16)17)18-11(15)6-3-8-1-4-9(14)5-2-8/h1-6,10,13-14H,7H2,(H,16,17)/b6-3+ 3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid 252.22 101660209 BXGC0011908 Edulisin IV C19H20O7 YPBNKPNGOBYSJH-UHFFFAOYSA-N CCC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O InChI=1S/C19H20O7/c1-5-13(21)24-17-15-12(23-18(17)19(3,4)26-10(2)20)8-6-11-7-9-14(22)25-16(11)15/h6-9,17-18H,5H2,1-4H3 8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl propanoate 360.36 131753064 BXGC0011909 Edulisin III C21H24O7 UBLBUWKMSDCDLT-UHFFFAOYSA-N CCC(C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O InChI=1S/C21H24O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3 8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 2-methylbutanoate 388.41 91736606 BXGC0011910 Edulisin V C24H28O7 OQNKRWQPITVLBZ-ZSOIEALJSA-N CCC(C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)C(\C)=C/C InChI=1S/C24H28O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h8-13,20-21H,7H2,1-6H3/b14-8- 2-{9-[(2-methylbutanoyl)oxy]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-8-yl}propan-2-yl (2Z)-2-methylbut-2-enoate 428.47 131753065 BXGC0011911 Vitexin 6''-(3-hydroxy-3-methylglutarate) C27H28O14 FUKCNWJCRSRWIJ-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(=O)OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1 InChI=1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33) 5-({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)-3-hydroxy-3-methyl-5-oxopentanoic acid 576.5 74977449 BXGC0011912 Dehydroxymethylflazine C16H10N2O3 LTTIWDNLMMLJOI-UHFFFAOYSA-N OC(=O)C1=NC(C2=CC=CO2)=C2NC3=CC=CC=C3C2=C1 InChI=1S/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20) 1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid 278.26 5488120 BXGC0011913 Panaquinquecol 7 C17H24O3 XEUPFPHHPCQXFV-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#CC(=O)CCO InChI=1S/C17H24O3/c1-2-3-4-5-8-11-16-17(20-16)12-9-6-7-10-15(19)13-14-18/h16-18H,2-5,8,11-14H2,1H3 8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one 276.37 9970687 BXGC0011914 1,2-Di-O-palmitoyl-3-O-(6-sulfoquinovopyranosyl)glycerol C41H78O12S RVUUQPKXGDTQPG-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49) {6-[2,3-bis(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl}methanesulfonic acid 795.12 14463145 BXGC0011915 Ginsenoyne A linoleate C35H52O3 BFPKTKVUPNVZLI-XUPYMNJSSA-N CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(C=C)C#CC#CCC1OC1CCCCCC=C InChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+ 8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate 520.79 131753066 BXGC0011916 Acetylpanaxydol C19H26O3 TZXIQFAHBPZOMM-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#CC(OC(C)=O)C=C InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate 302.41 129509 BXGC0011917 Panaxydol linoleate C35H54O3 MGQITZGZKLABCX-XUPYMNJSSA-N CCCCCCCC1OC1CC#CC#CC(OC(=O)CCCCCCC\C=C\C\C=C\CCCCC)C=C InChI=1S/C35H54O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h6,12-13,15-16,32-34H,3-5,7-11,14,17-22,25,27,29-31H2,1-2H3/b13-12+,16-15+ 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate 522.8 131753067 BXGC0011918 Antibiotic SB 202742 C24H34O3 MBYMHCHZLAJVRK-YSFKBSJESA-N CC\C=C/C\C=C\C\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1 InChI=1S/C24H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h3-4,6-7,9-10,17,19-20,25H,2,5,8,11-16,18H2,1H3,(H,26,27)/b4-3-,7-6+,10-9+ 2-[(8E,11E,14Z)-heptadeca-8,11,14-trien-1-yl]-6-hydroxybenzoic acid 370.53 131753068 BXGC0011919 Di-demethylsimmondsin C14H21NO9 MRQYIJOEUFLPMV-KTAJNNJTSA-N OCC1OC(OC2CC(O)C(O)C(O)\C2=C/C#N)C(O)C(O)C1O InChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1- 2-[(1E)-2,3,4-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile 347.32 5375020 BXGC0011920 Demethylsimmondsin C15H23NO9 SDYUFOBSNZFKRM-KXFIGUGUSA-N COC1C(O)CC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C#N)C1O InChI=1S/C15H23NO9/c1-23-14-7(18)4-8(6(2-3-16)10(14)19)24-15-13(22)12(21)11(20)9(5-17)25-15/h2,7-15,17-22H,4-5H2,1H3/b6-2- 2-[(1E)-2,4-dihydroxy-3-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene]acetonitrile 361.34 5375609 BXGC0011921 Sesaminol glucoside C26H28O12 HVDZWQPYIXKSCL-UHFFFAOYSA-N OCC1OC(OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O InChI=1S/C26H28O12/c27-6-20-21(28)22(29)23(30)26(38-20)37-16-5-19-18(35-10-36-19)4-12(16)25-14-8-31-24(13(14)7-32-25)11-1-2-15-17(3-11)34-9-33-15/h1-5,13-14,20-30H,6-10H2 2-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 532.49 72577875 BXGC0011922 Sesaminol glucosyl-(1->2)-glucoside C32H38O17 TUTPGZDOPYRLSX-UHFFFAOYSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O InChI=1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2 2-{[2-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 694.63 85328110 BXGC0011923 Sesaminol glucosyl-(1->2)-[glucosyl-(1->6)]-glucoside C38H48O22 IJZGFTCXUSMUHI-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5,15-16,22-48H,6-12H2 2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 856.77 85328504 BXGC0011924 Kanzonol K C26H28O6 UWUOGPWSIVRQNM-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C(=CO2)C1=C(O)C(CC=C(C)C)=C(O)C=C1 InChI=1S/C26H28O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-13,27-29H,8-9H2,1-5H3 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 436.5 131753069 BXGC0011925 Reticulacinone C35H62O7 VYMYUDBNVNOBII-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCC(=O)CCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-16-21-31(38)33-23-24-34(42-33)32(39)22-17-20-29(36)18-14-12-13-15-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3 3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one 594.86 78385440 BXGC0011926 Betavulgarin xyloside C22H20O10 BKTIRNZJQRNCKX-UHFFFAOYSA-N COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OCC(O)C(O)C1O InChI=1S/C22H20O10/c1-27-21-16-14(6-15-20(21)31-9-30-15)28-7-11(17(16)24)10-4-2-3-5-13(10)32-22-19(26)18(25)12(23)8-29-22/h2-7,12,18-19,22-23,25-26H,8-9H2,1H3 9-methoxy-7-{2-[(3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 444.39 131753070 BXGC0011927 Betavulgarin glucoside C23H22O11 OJVQRMQOMTVQTL-UHFFFAOYSA-N COC1=C2C(=O)C(=COC2=CC2=C1OCO2)C1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C23H22O11/c1-29-22-16-13(6-14-21(22)32-9-31-14)30-8-11(17(16)25)10-4-2-3-5-12(10)33-23-20(28)19(27)18(26)15(7-24)34-23/h2-6,8,15,18-20,23-24,26-28H,7,9H2,1H3 9-methoxy-7-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H,8H-[1,3]dioxolo[4,5-g]chromen-8-one 474.41 131753071 BXGC0011928 Shinflavanone C25H26O4 NEIURIYDQMKXIG-UHFFFAOYSA-N CC(C)=CCC1=CC(=CC=C1O)C1CC(=O)C2=C(O1)C1=C(OC(C)(C)C=C1)C=C2 InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3 4-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),8,13-tetraen-6-one 390.47 10340350 CHEMBL34331 BXGC0011929 (Z)-1,5-Undecadiene C11H20 RVJZHJPKLYEVOX-LUAWRHEFSA-N CCCCC\C=C/CCC=C InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,9,11H,1,4-8,10H2,2H3/b11-9- (5Z)-undeca-1,5-diene 152.28 24978162 BXGC0011930 b-D-Xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-L-arabinose C16H28O13 YRPDOTZSNIEQMF-UHFFFAOYSA-N CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O InChI=1S/C16H28O13/c1-4-12(28-15-10(22)7(19)5(17)3-26-15)9(21)11(23)16(27-4)29-13-8(20)6(18)2-25-14(13)24/h4-24H,2-3H2,1H3 3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)oxane-2,4,5-triol 428.39 131753072 BXGC0011931 a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->2)-D-xylose C17H30O14 DPTWUYFOEZBIEX-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)OCC(O)C2O)C(O)C(O)C1O InChI=1S/C17H30O14/c1-4-7(20)10(23)12(25)16(28-4)31-14-11(24)9(22)6(2-18)29-17(14)30-13-8(21)5(19)3-27-15(13)26/h4-26H,2-3H2,1H3 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,4,5-trihydroxyoxan-3-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 458.41 14582632 BXGC0011932 a-L-Arabinofuranosyl-(1->3)-[a-L-arabinofuranosyl-(1r5)]-L-arabinose C15H26O13 FHLVHZWPBBNFQR-UHFFFAOYSA-N OCC1OC(OCC2OC(O)C(O)C2OC2OC(CO)C(O)C2O)C(O)C1O InChI=1S/C15H26O13/c16-1-4-7(18)9(20)14(26-4)24-3-6-12(11(22)13(23)25-6)28-15-10(21)8(19)5(2-17)27-15/h4-23H,1-3H2 2-[(3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxolan-2-yl)methoxy]-5-(hydroxymethyl)oxolane-3,4-diol 414.36 131753073 BXGC0011933 3b,9a-Dihydroxy-6b-angeloyloxy-7(11)-eremophilen-12,8b-olide C20H28O6 CEFVJFNDUOLSEQ-RMKNXTFCSA-N C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2C(O)C2CCC(O)C(C)C12C InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-14-10(3)19(24)25-16(14)15(22)12-7-8-13(21)11(4)20(12,17)5/h6,11-13,15-17,21-22H,7-8H2,1-5H3/b9-6+ 6,9-dihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 364.43 131753076 BXGC0011934 3-Oxo-8b-hydroxy-7(11)-eremophilen-12,8-olide C15H20O4 AQAVKEZEFHFROC-UHFFFAOYSA-N CC1C(=O)CCC2CC3(O)OC(=O)C(C)=C3CC12C InChI=1S/C15H20O4/c1-8-11-7-14(3)9(2)12(16)5-4-10(14)6-15(11,18)19-13(8)17/h9-10,18H,4-7H2,1-3H3 9a-hydroxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2,6-dione 264.32 85231437 BXGC0011935 6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide C20H28O7 MSDFIROCDXOIAM-RMKNXTFCSA-N C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O)C(O)C2CCC(O)C(C)C12C InChI=1S/C20H28O7/c1-6-9(2)17(23)26-16-14-10(3)18(24)27-20(14,25)15(22)12-7-8-13(21)11(4)19(12,16)5/h6,11-13,15-16,21-22,25H,7-8H2,1-5H3/b9-6+ 6,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 380.43 131753077 BXGC0011936 Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate C16H24O4 IVWXOXMSDQFMDV-UHFFFAOYSA-N COC(=O)C(C)C1=CC2(C)C(C)C(O)CCC2CC1=O InChI=1S/C16H24O4/c1-9(15(19)20-4)12-8-16(3)10(2)13(17)6-5-11(16)7-14(12)18/h8-11,13,17H,5-7H2,1-4H3 methyl 2-(7-hydroxy-8,8a-dimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)propanoate 280.36 85240216 BXGC0011937 Amaranthussaponin III C47H72O19 TZCDWUQFJLHHQX-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-5 3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy 941.06 131753078 BXGC0011938 Gibberellin A99 C20H26O7 CUTYINBLQKKDCO-UHFFFAOYSA-N CC1(CC(O)CC2(C=O)C3CCC4(O)CC3(CC4=C)C(C12)C(O)=O)C(O)=O InChI=1S/C20H26O7/c1-10-5-18-8-20(10,27)4-3-12(18)19(9-21)7-11(22)6-17(2,16(25)26)14(19)13(18)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26) 8-formyl-6,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 378.42 85362822 BXGC0011939 8-Hydroxyhesperetin 7-[6-acetylglucosyl-(1->2)-glucoside] C30H34O18 LORXOTCKKVEWGS-UHFFFAOYSA-N COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC1OC(CO)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O)C=C2O InChI=1S/C30H34O18/c1-10(32)43-9-19-22(37)24(39)26(41)29(47-19)48-28-25(40)21(36)18(8-31)46-30(28)45-17-7-14(35)20-13(34)6-16(44-27(20)23(17)38)11-3-4-15(42-2)12(33)5-11/h3-7,18-19,21-22,24-26,28-31,33,35-41H,8-9H2,1-2H3 {6-[(2-{[5,8-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 682.58 74977927 BXGC0011940 Ursolic acid 3-[glucosyl-(1->4)-xyloside] C41H66O12 HGUUEBLQXKUYIA-XQMBFJMNSA-N C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O InChI=1S/C41H66O12/c1-20-10-15-41(36(48)49)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)53-34-32(46)30(44)24(19-50-34)52-35-33(47)31(45)29(43)23(18-42)51-35/h8,20-21,23-35,42-47H,9-19H2,1-7H3,(H,48,49)/t20-,21+,23-,24-,25 (1S,2R,4aS,6aS,6bR,10S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen 750.96 131753079 BXGC0011941 Artocarpanone A C17H16O6 SNKAPDDRKJEOFE-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1CC(=O)C2=C(O)C=C(OC)C=C2O1 InChI=1S/C17H16O6/c1-21-9-3-4-11(12(18)5-9)15-8-14(20)17-13(19)6-10(22-2)7-16(17)23-15/h3-7,15,18-19H,8H2,1-2H3 5-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 316.31 15227613 BXGC0011942 6''-O-Acetylvicenin 1 C28H30O15 AIQCDEJOKQHKMO-UHFFFAOYSA-N CC(=O)OCC1OC(C(O)C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C(C2OCC(O)C(O)C2O)=C1O)C1=CC=C(O)C=C1 InChI=1S/C28H30O15/c1-9(29)40-8-15-20(34)23(37)25(39)28(43-15)18-22(36)17(27-24(38)19(33)13(32)7-41-27)21(35)16-12(31)6-14(42-26(16)18)10-2-4-11(30)5-3-10/h2-6,13,15,19-20,23-25,27-28,30,32-39H,7-8H2,1H3 {6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl}methyl acetate 606.53 74977477 BXGC0011943 2-(4-Hydroxyphenyl)-3,6-dimethoxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one C22H20O6 VNNMTQJSNKAONW-UHFFFAOYSA-N COC1=C2C(=O)C(OC)=C(OC2=C2C=CC(C)(C)OC2=C1)C1=CC=C(O)C=C1 InChI=1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16(25-3)17-18(24)21(26-4)19(27-20(14)17)12-5-7-13(23)8-6-12/h5-11,23H,1-4H3 2-(4-hydroxyphenyl)-3,5-dimethoxy-8,8-dimethyl-4H,8H-pyrano[2,3-h]chromen-4-one 380.39 131753080 BXGC0011944 Amaranthussaponin I C48H76O19 ITPLQPXCONKMAX-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C48H76O19/c1-20-27(51)29(53)31(55)39(62-20)64-35-33(57)36(38(59)60)65-41(34(35)58)66-37-23(50)18-45(6)25(44(37,4)5)11-12-47(8)26(45)10-9-21-22-17-43(2,3)13-15-48(22,16-14-46(21,47)7)42(61)67-40-32(56)30(54)28(52)24(19-49)63-40/h9,20,22-37,39-41,4 3,5-dihydroxy-6-{[2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2- 957.11 131753081 BXGC0011945 Loquatoside C20H22O11 YISJRMFABYGQSX-UHFFFAOYSA-N OC1COC(OC2C(O)C3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C20H22O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15-28H,6H2 2-(3,4-dihydroxyphenyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4,5,7-triol 438.38 78178070 BXGC0011946 ent-Epicatechin-(4alpha->6)-ent-epicatechin C30H26O12 GMISZFQPFDAPGI-UHFFFAOYSA-N OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2 2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 578.52 13990892 BXGC0011947 Kudzusaponin SA1 C42H68O15 TWUOPSPDYDPTLF-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O InChI=1S/C42H68O15/c1-37(2)16-20-19-8-9-23-39(4)12-11-24(40(5,18-44)22(39)10-13-42(23,7)41(19,6)15-14-38(20,3)33(51)32(37)50)55-36-31(28(48)27(47)30(56-36)34(52)53)57-35-29(49)26(46)25(45)21(17-43)54-35/h8,20-33,35-36,43-51H,9-18H2,1-7H3,(H,52,53) 6-{[9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 812.98 85105894 BXGC0011948 Kudzusaponin SA2 C47H76O19 SIODGEACWMQOFA-UHFFFAOYSA-N CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C1O InChI=1S/C47H76O19/c1-42(2)16-21-20-8-9-25-44(4)12-11-26(63-41-35(31(55)30(54)34(64-41)38(59)60)65-40-33(57)29(53)28(52)23(17-48)62-40)45(5,19-49)24(44)10-13-47(25,7)46(20,6)15-14-43(21,3)37(36(42)58)66-39-32(56)27(51)22(50)18-61-39/h8,21-37,39-41,48-58H, 3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2- 945.09 131753082 BXGC0011949 Kudzusaponin SA3 C53H86O23 CYENWVJHJXHASB-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)C(OC6OCC(O)C(O)C6O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C53H86O23/c1-21-29(57)32(60)37(65)45(70-21)74-39-33(61)31(59)25(18-54)71-46(39)75-40-35(63)34(62)38(43(67)68)73-47(40)72-28-12-13-50(5)26(51(28,6)20-55)11-14-53(8)27(50)10-9-22-23-17-48(2,3)41(66)42(49(23,4)15-16-52(22,53)7)76-44-36(64)30(58)24(5 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14, 1091.24 85092198 BXGC0011950 1,3,6-Trihydroxy-5-methoxyxanthone C14H10O6 OIDDYVZHNYQRKQ-UHFFFAOYSA-N COC1=C(O)C=CC2=C1OC1=CC(O)=CC(O)=C1C2=O InChI=1S/C14H10O6/c1-19-14-8(16)3-2-7-12(18)11-9(17)4-6(15)5-10(11)20-13(7)14/h2-5,15-17H,1H3 1,3,6-trihydroxy-5-methoxy-9H-xanthen-9-one 274.23 5493675 BXGC0011951 Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] C48H78O18 XFTMGQAHMHIDIN-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC65C)C4(C)CO)OC3C(O)=O)OC2CO)C(O)C(O)C1O InChI=1S/C48H78O18/c1-21-29(52)30(53)33(56)40(61-21)64-36-24(19-49)62-41(34(57)31(36)54)65-37-32(55)35(58)42(66-38(37)39(59)60)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-5 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxa 943.12 131753083 BXGC0011952 7-Hydroxyheptaphylline C18H17NO3 NRWURNOYKGONNZ-UHFFFAOYSA-N CC(C)=CCC1=C2NC3=C(C=CC(O)=C3)C2=CC(C=O)=C1O InChI=1S/C18H17NO3/c1-10(2)3-5-14-17-15(7-11(9-20)18(14)22)13-6-4-12(21)8-16(13)19-17/h3-4,6-9,19,21-22H,5H2,1-2H3 2,7-dihydroxy-1-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carbaldehyde 295.33 15767846 CHEMBL1689801 BXGC0011953 Secoisotetrandrine C38H40N2O8 RMEYIAJCROYLDU-UHFFFAOYSA-N COC1=C(OC2=CC=C(C=O)C=C2)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C(OC4=C(OC)C=C5CCN(C)C(=O)C5=C4)=C23)C=C1 InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-21-28-25(19-31(33)44-4)13-16-40(2)38(28)42)35(26)29(39)17-24-9-12-30(43-3)32(18-24)47-27-10-7-23(22-41)8-11-27/h7-12,18-22,29H,13-17H2,1-6H3 4-[5-({6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl}methyl)-2-methoxyphenoxy]benzaldehyde 652.73 85174872 BXGC0011954 Alkaloid A6 C19H16ClNO3 WVAGDJQCWBNFRK-UHFFFAOYSA-N CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(=C)CCl)C=C2O InChI=1S/C19H16ClNO3/c1-10(9-20)15-7-12-16(24-15)8-14(22)17-18(12)21(2)13-6-4-3-5-11(13)19(17)23/h3-6,8,15,22H,1,7,9H2,2H3 2-(3-chloroprop-1-en-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one 341.79 131753084 BXGC0011955 6-Hydroxyshogaol C17H24O4 SEWFXECKZBLANJ-MDZDMXLPSA-N CCCCC(O)\C=C\C(=O)CCC1=CC(OC)=C(O)C=C1 InChI=1S/C17H24O4/c1-3-4-5-14(18)9-10-15(19)8-6-13-7-11-16(20)17(12-13)21-2/h7,9-12,14,18,20H,3-6,8H2,1-2H3/b10-9+ (4E)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one 292.37 11140882 BXGC0011956 Demethoxyshogaol C16H22O2 SPJVWQSNXPEUKK-VOTSOKGWSA-N CCCCC\C=C\C(=O)CCC1=CC=C(O)C=C1 InChI=1S/C16H22O2/c1-2-3-4-5-6-7-15(17)11-8-14-9-12-16(18)13-10-14/h6-7,9-10,12-13,18H,2-5,8,11H2,1H3/b7-6+ (4E)-1-(4-hydroxyphenyl)dec-4-en-3-one 246.34 131753086 BXGC0011957 1-Hydroxy-3,5-dimethoxy-2-prenylxanthone C20H20O5 ADQOAYRZNAECHD-UHFFFAOYSA-N COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1)C2=O InChI=1S/C20H20O5/c1-11(2)8-9-12-15(24-4)10-16-17(18(12)21)19(22)13-6-5-7-14(23-3)20(13)25-16/h5-8,10,21H,9H2,1-4H3 1-hydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 340.37 14777482 BXGC0011958 2,3-Diethylpyrazine C8H12N2 GZXXANJCCWGCSV-UHFFFAOYSA-N CCC1=C(CC)N=CC=N1 InChI=1S/C8H12N2/c1-3-7-8(4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3 2,3-diethylpyrazine 136.19 27458 CHEMBL327303 BXGC0011959 2-Ethyl-3-methylpyrazine, 9CI C7H10N2 LNIMMWYNSBZESE-UHFFFAOYSA-N CCC1=C(C)N=CC=N1 InChI=1S/C7H10N2/c1-3-7-6(2)8-4-5-9-7/h4-5H,3H2,1-2H3 2-ethyl-3-methylpyrazine 122.17 27457 CHEMBL3187840 BXGC0011960 (2S)-2-Butanol O-[b-D-Apiofuranosyl-(1->6)-b-D-glucopyranoside] C15H28O10 DANFNCOJRRFMIO-UHFFFAOYSA-N CCC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C15H28O10/c1-3-7(2)24-13-11(19)10(18)9(17)8(25-13)4-22-14-12(20)15(21,5-16)6-23-14/h7-14,16-21H,3-6H2,1-2H3 2-(butan-2-yloxy)-6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol 368.38 131753087 BXGC0011961 Heteroflavanone C C23H26O7 LKUWYFZLCAUAGB-UHFFFAOYSA-N COC1=CC(OC)=C(C2CC(=O)C3=C(O)C=C(O)C(CC=C(C)C)=C3O2)C(OC)=C1 InChI=1S/C23H26O7/c1-12(2)6-7-14-15(24)10-16(25)21-17(26)11-20(30-23(14)21)22-18(28-4)8-13(27-3)9-19(22)29-5/h6,8-10,20,24-25H,7,11H2,1-5H3 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 414.45 42608025 BXGC0011962 5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone C20H18O9 ADHJMNNFIWLSBG-UHFFFAOYSA-N COC1=C2OCOC2=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OC InChI=1S/C20H18O9/c1-23-10-7-12(25-3)19(26-4)20-14(10)15(21)16(22)17(29-20)9-5-11(24-2)18-13(6-9)27-8-28-18/h5-7,22H,8H2,1-4H3 3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one 402.35 131753088 BXGC0011963 Homomangiferin C20H20O11 HDPSXKXQSOVYLL-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1C1OC(CO)C(O)C(O)C1O)C(=O)C1=C(O2)C=C(O)C(O)=C1 InChI=1S/C20H20O11/c1-29-10-4-11-13(15(24)6-2-7(22)8(23)3-9(6)30-11)17(26)14(10)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3 1,6,7-trihydroxy-3-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one 436.37 12310472 BXGC0011964 1,7-Dihydroxy-3,6-dimethoxy-2,8-diprenylxanthone C25H28O6 WDOPYKHYPKRXRJ-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(CC=C(C)C)C(O)=C(OC)C=C1O2 InChI=1S/C25H28O6/c1-13(2)7-9-15-17(29-5)11-19-22(24(15)27)25(28)21-16(10-8-14(3)4)23(26)20(30-6)12-18(21)31-19/h7-8,11-12,26-27H,9-10H2,1-6H3 1,7-dihydroxy-3,6-dimethoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 424.49 14777483 CHEMBL3421823 BXGC0011965 ent-Epicatechin-(4alpha->8)-ent-epicatechin 3,3'-digallate C44H34O20 KTLUHRSHFRODPS-UHFFFAOYSA-N OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC=C(O)C(O)=C1)C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-5 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 882.73 12795893 BXGC0011966 Cyanidin 3-(6''-p-coumarylsambubioside) C35H35O17 KMIJRKZNTFVLAI-UHFFFAOYSA-O OC1COC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/p+1 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 727.64 131753089 BXGC0011967 Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxy-Z-cinnamoyl)-(->6)-b-D-glucopyranoside] 5-glucoside C41H45O22 JSYDBTWJIIAZPU-UHFFFAOYSA-O OCC1OC(OC2=C3C=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-5 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 889.78 131753090 BXGC0011968 6''-Malonyldaidzin C24H22O12 MTXMHWSVSZKYBT-UHFFFAOYSA-N OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)C1O InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27) 3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 502.43 14500869 BXGC0011969 Edulisin VI C20H22O9 RGKKEFIQHJTNIY-UHFFFAOYSA-N CC(C)(OC1OC(CO)C(O)C(O)C1O)C1=CC2=C(O1)C=CC1=C2OC(=O)C=C1 InChI=1S/C20H22O9/c1-20(2,29-19-17(25)16(24)15(23)12(8-21)27-19)13-7-10-11(26-13)5-3-9-4-6-14(22)28-18(9)10/h3-7,12,15-17,19,21,23-25H,8H2,1-2H3 8-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H-furo[2,3-h]chromen-2-one 406.38 131753091 BXGC0011970 Quercetin 3-(6''-caffeoylsophorotrioside) C42H46O25 XXCKFJNPDRDYOK-QHHAFSJGSA-N OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-3 [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 950.8 131753092 BXGC0011971 Quercetin 3-(6''-sinapoylsophorotrioside) C44H50O26 XGPMZWIBBAEMRZ-ZZXKWVIFSA-N COC1=CC(\C=C\C(=O)OCC2OC(OC3C(OC4C(OC5=C(OC6=CC(O)=CC(O)=C6C5=O)C5=CC(O)=C(O)C=C5)OC(CO)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)63-14-26-32(55)34(57)37(60)42(67-26)69-40-35(58)30(53)25(13-46)66-44(40)70-41-36(59)31(54)24(12-45)65-43(41)68-39-33(56)28-20(50)10-17(47)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,3 [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 994.85 131753093 BXGC0011972 Pantoyllactone glucoside C12H20O8 BFCZPWYLRHFBNO-UHFFFAOYSA-N CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C12H20O8/c1-12(2)4-18-10(17)9(12)20-11-8(16)7(15)6(14)5(3-13)19-11/h5-9,11,13-16H,3-4H2,1-2H3 4,4-dimethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-one 292.28 14701560 BXGC0011973 2',4'-Dihydroxy-6'-methoxyacetophenone C9H10O4 IETZAWFZIAOWQX-UHFFFAOYSA-N COC1=CC(O)=CC(O)=C1C(C)=O InChI=1S/C9H10O4/c1-5(10)9-7(12)3-6(11)4-8(9)13-2/h3-4,11-12H,1-2H3 1-(2,4-dihydroxy-6-methoxyphenyl)ethan-1-one 182.17 10965145 BXGC0011974 Salicylic acid glucoside C13H16O8 TZPBMNKOLMSJPF-UHFFFAOYSA-N OCC1OC(OC2=CC=CC=C2C(O)=O)C(O)C(O)C1O InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19) 2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid 300.26 4596190 BXGC0011975 Uralenneoside C12H14O8 VWQASRWQZBVNEI-UHFFFAOYSA-N OC1COC(OC(=O)C2=CC(O)=C(O)C=C2)C(O)C1O InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2 3,4,5-trihydroxyoxan-2-yl 3,4-dihydroxybenzoate 286.23 53462251 BXGC0011976 Myzodendrone C16H22O8 LMPCSMHAJDXHSV-UHFFFAOYSA-N CC(=O)CCC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1 InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3 4-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one 342.34 22376358 BXGC0011977 Phenylethyl primeveroside C19H28O10 ZRGXCWYRIBRSQA-UHFFFAOYSA-N OC1COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2 2-(2-phenylethoxy)-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 416.42 14704521 BXGC0011978 1-Hydroxy-3,5-dimethoxy-2,4-diprenylxanthone C25H28O5 KGBJYZXDYBPQGM-UHFFFAOYSA-N COC1=CC=CC2=C1OC1=C(C(O)=C(CC=C(C)C)C(OC)=C1CC=C(C)C)C2=O InChI=1S/C25H28O5/c1-14(2)10-12-17-22(27)20-21(26)16-8-7-9-19(28-5)24(16)30-25(20)18(23(17)29-6)13-11-15(3)4/h7-11,27H,12-13H2,1-6H3 1-hydroxy-3,5-dimethoxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 408.49 14777479 BXGC0011979 (7'x,8'x)-4,7'-Epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol C20H22O6 KUSXBOZNRPQEON-ARJAWSKDSA-N COC1=CC(\C=C/CO)=CC2=C1OC(C2CO)C1=CC(OC)=C(O)C=C1 InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3- 4-[3-(hydroxymethyl)-5-[(1Z)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 358.39 131753094 BXGC0011980 (7'R*,8'S*)-4,7'-Epoxy-3,8'-bilign-7-ene-4'-hydroxy-3',5-dimethoxy-9,9'-dioic acid C20H18O8 JTHPLBUVRLOJBB-UTCJRWHESA-N COC1=CC(\C=C/C(O)=O)=CC2=C1OC(C2C(O)=O)C1=CC(OC)=C(O)C=C1 InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/b6-3- 5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 386.35 101088304 BXGC0011981 3b-Hydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8b-olide C20H29ClO6 GDXCVSFALPNRCV-UHFFFAOYSA-N CC(Cl)C(C)(O)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C InChI=1S/C20H29ClO6/c1-9-15-14(26-17(9)23)8-12-6-7-13(22)10(2)19(12,4)16(15)27-18(24)20(5,25)11(3)21/h10-14,16,22,25H,6-8H2,1-5H3 6-hydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl 3-chloro-2-hydroxy-2-methylbutanoate 400.89 85161954 BXGC0011982 3b-Hydroxy-6b-(2,3-epoxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8b-olide C20H28O6 MTYSOJAHTIASFA-UHFFFAOYSA-N CC1OC1(C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(O)C(C)C12C InChI=1S/C20H28O6/c1-9-15-14(24-17(9)22)8-12-6-7-13(21)10(2)19(12,4)16(15)25-18(23)20(5)11(3)26-20/h10-14,16,21H,6-8H2,1-5H3 6-hydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl 2,3-dimethyloxirane-2-carboxylate 364.43 85266957 BXGC0011983 Raphanusamic acid C4H5NO2S2 SQUOCHQOQMZGQP-UHFFFAOYSA-N OC(=O)C1CSC(=S)N1 InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7) 2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid 163.22 3034757 BXGC0011984 2-(Methylthio)phenol C7H8OS SOOARYARZPXNAL-UHFFFAOYSA-N CSC1=CC=CC=C1O InChI=1S/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 2-(methylsulfanyl)phenol 140.2 61261 CHEMBL225343 BXGC0011985 2-Methyl-1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-1-propanone C15H20O4 IOBXAMCSYCVNET-UHFFFAOYSA-N CC(C)C(=O)C1=C(O)C=C(O)C(CC=C(C)C)=C1O InChI=1S/C15H20O4/c1-8(2)5-6-10-11(16)7-12(17)13(15(10)19)14(18)9(3)4/h5,7,9,16-17,19H,6H2,1-4H3 2-methyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-1-one 264.32 13411738 CHEMBL3970720 BXGC0011986 Picraquassioside A C18H22O10 FQTKOEVCGAVVIG-UHFFFAOYSA-N COC1=C2C=COC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1CCC(O)=O InChI=1S/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21) 3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid 398.36 85502992 BXGC0011987 16-Hydroxy-10-oxohexadecanoic acid C16H30O4 ZNMHENLYDLACAS-UHFFFAOYSA-N OCCCCCCC(=O)CCCCCCCCC(O)=O InChI=1S/C16H30O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h17H,1-14H2,(H,19,20) 16-hydroxy-10-oxohexadecanoic acid 286.41 85837000 BXGC0011988 2-Butyl-1-octanol C12H26O XMVBHZBLHNOQON-UHFFFAOYSA-N CCCCCCC(CO)CCCC InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3 2-butyloctan-1-ol 186.33 19800 CHEMBL3183262 BXGC0011989 Cassitoroside C25H32O14 PGDDDJBSORSPAG-UHFFFAOYSA-N COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(OC)=C(C(C)=O)C(OC3OCC(O)(CO)C3O)=CC2=C1 InChI=1S/C25H32O14/c1-10(28)16-13(38-24-22(32)25(33,8-27)9-36-24)5-11-4-12(34-2)6-14(17(11)21(16)35-3)37-23-20(31)19(30)18(29)15(7-26)39-23/h4-6,15,18-20,22-24,26-27,29-33H,7-9H2,1-3H3 1-(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1,6-dimethoxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one 556.51 131753095 BXGC0011990 1,8-Dihydroxy-3,5-dimethoxy-2-prenylxanthone C20H20O6 GRYVOCRJTSCVJS-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O)C=CC(OC)=C1O2 InChI=1S/C20H20O6/c1-10(2)5-6-11-14(25-4)9-15-17(18(11)22)19(23)16-12(21)7-8-13(24-3)20(16)26-15/h5,7-9,21-22H,6H2,1-4H3 1,8-dihydroxy-3,5-dimethoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 356.37 14777481 BXGC0011991 Mangostinone C23H24O5 RJLWIAOXQDZMTB-GXDHUFHOSA-N CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(OC3=C(C=CC=C3O)C2=O)C=C1O InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19-20(21(15)26)22(27)16-8-5-9-17(24)23(16)28-19/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10+ 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,5-trihydroxy-9H-xanthen-9-one 380.43 6478778 CHEMBL481310 BXGC0011992 6-Hydroxy-alpha-pyrufuran C15H14O6 XUGBHEYCYSYJSM-UHFFFAOYSA-N COC1=C2OC3=C(C=CC=C3O)C2=C(OC)C(O)=C1OC InChI=1S/C15H14O6/c1-18-12-9-7-5-4-6-8(16)11(7)21-13(9)15(20-3)14(19-2)10(12)17/h4-6,16-17H,1-3H3 3,5,6-trimethoxy-8-oxatricyclo[7.4.0.02,?]trideca-1(9),2,4,6,10,12-hexaene-4,10-diol 290.27 10424294 BXGC0011993 6-Methoxy-alpha-pyrufuran C16H16O6 ZUMWPOBUQWYISM-UHFFFAOYSA-N COC1=CC=CC2=C1OC1=C(OC)C(OC)=C(O)C(OC)=C21 InChI=1S/C16H16O6/c1-18-9-7-5-6-8-10-13(19-2)11(17)15(20-3)16(21-4)14(10)22-12(8)9/h5-7,17H,1-4H3 3,5,6,10-tetramethoxy-8-oxatricyclo[7.4.0.02,?]trideca-1(9),2,4,6,10,12-hexaen-4-ol 304.29 441795 BXGC0011994 7-Hydroxy-6-methoxy-alpha-pyrufuran C16H16O7 QPJPNKHHNVCLCF-UHFFFAOYSA-N COC1=C2OC3=C(C=CC(O)=C3OC)C2=C(OC)C(O)=C1OC InChI=1S/C16H16O7/c1-19-12-8(17)6-5-7-9-13(20-2)10(18)15(21-3)16(22-4)14(9)23-11(7)12/h5-6,17-18H,1-4H3 3,5,6,10-tetramethoxy-8-oxatricyclo[7.4.0.02,?]trideca-1(9),2,4,6,10,12-hexaene-4,11-diol 320.29 10403706 BXGC0011995 Moracin K C19H16O5 HRYWITBPMMQCBB-UHFFFAOYSA-N CC1(C)OC2=C(O)C=C3C=C(OC3=C2C=C1)C1=CC(O)=CC(O)=C1 InChI=1S/C19H16O5/c1-19(2)4-3-14-17-11(7-15(22)18(14)24-19)8-16(23-17)10-5-12(20)9-13(21)6-10/h3-9,20-22H,1-2H3 5-{5-hydroxy-7,7-dimethyl-7H-furo[2,3-f]chromen-2-yl}benzene-1,3-diol 324.33 118726653 CHEMBL3397397 BXGC0011996 Moracin L C19H16O5 FQHZBTIVEUAARU-UHFFFAOYSA-N CC1=CCC2=C3OC(=CC3=CC(O)=C2OC1)C1=CC(O)=CC(O)=C1 InChI=1S/C19H16O5/c1-10-2-3-15-18-12(6-16(22)19(15)23-9-10)7-17(24-18)11-4-13(20)8-14(21)5-11/h2,4-8,20-22H,3,9H2,1H3 5-{8-hydroxy-12-methyl-3,10-dioxatricyclo[7.5.0.02,?]tetradeca-1,4,6,8,12-pentaen-4-yl}benzene-1,3-diol 324.33 118726654 CHEMBL3397398 BXGC0011997 Moracin N C19H18O4 WBSCSIABHGPAMC-UHFFFAOYSA-N CC(C)=CCC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O InChI=1S/C19H18O4/c1-11(2)3-4-12-5-13-8-18(23-19(13)10-17(12)22)14-6-15(20)9-16(21)7-14/h3,5-10,20-22H,4H2,1-2H3 5-[6-hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol 310.34 641376 50251014 CHEMBL465881 BXGC0011998 omega-Hydroxymoracin N C19H18O5 GPKLNIVEGYWQJZ-FUQNDXKWSA-N C\C(CO)=C\CC1=CC2=C(OC(=C2)C2=CC(O)=CC(O)=C2)C=C1O InChI=1S/C19H18O5/c1-11(10-20)2-3-12-4-13-7-18(24-19(13)9-17(12)23)14-5-15(21)8-16(22)6-14/h2,4-9,20-23H,3,10H2,1H3/b11-2- 5-{6-hydroxy-5-[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]-1-benzofuran-2-yl}benzene-1,3-diol 326.34 131753097 BXGC0011999 PRE C44H44O24 ITBPOPSLMGJTQH-CBIKUMSCSA-N OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(C(O)=O)C2=C(O)C(O)(C3OC(CO)C(O)C(O)C3O)C(=O)C(C(=O)\C=C/C3=CC=C(O)C=C3)=C2O)C(=O)C(C(=O)\C=C/C2=CC=C(O)C=C2)=C1O InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,3 2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cy 956.81 BXGC0012000 (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one C24H36O3 GCSUJEGOLAPNMD-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCC1CC2=C(C(=O)O1)C(O)=CC=C2 InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-19-20-16-15-18-22(25)23(20)24(26)27-21/h9-10,15-16,18,21,25H,2-8,11-14,17,19H2,1H3/b10-9+ 8-hydroxy-3-[(6E)-pentadec-6-en-1-yl]-3,4-dihydro-1H-2-benzopyran-1-one 372.54 131753099 BXGC0012001 (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one C22H34O3 GEFWCROCDVGECH-UHFFFAOYSA-N CCCCCCCCCCCCCC1CC2=C(C(=O)O1)C(O)=CC=C2 InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-17-18-14-13-16-20(23)21(18)22(24)25-19/h13-14,16,19,23H,2-12,15,17H2,1H3 8-hydroxy-3-tridecyl-3,4-dihydro-1H-2-benzopyran-1-one 346.5 71424251 BXGC0012002 Glyinflanin H C19H16O4 AOVQEAUIBICOLQ-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1=CC2=C(O1)C=C(O)C=C2 InChI=1S/C19H16O4/c1-19(2)8-7-14-15(23-19)6-5-13(18(14)21)17-9-11-3-4-12(20)10-16(11)22-17/h3-10,20-21H,1-2H3 6-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-2H-chromen-5-ol 308.33 15233562 50213491 CHEMBL233766 BXGC0012003 Asparenyol C18H16O3 MYCBDFJVVJREPO-RQOWECAXSA-N COC1=CC=C(OC\C=C/C#CC2=CC=C(O)C=C2)C=C1 InChI=1S/C18H16O3/c1-20-17-10-12-18(13-11-17)21-14-4-2-3-5-15-6-8-16(19)9-7-15/h2,4,6-13,19H,14H2,1H3/b4-2- 4-[(3Z)-5-(4-methoxyphenoxy)pent-3-en-1-yn-1-yl]phenol 280.32 131753100 BXGC0012004 1-Methoxy-4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]benzene C19H18O3 ZWOWJNDTICMQMK-HYXAFXHYSA-N COC1=CC=C(OC\C=C/C#CC2=CC=C(OC)C=C2)C=C1 InChI=1S/C19H18O3/c1-20-17-9-7-16(8-10-17)6-4-3-5-15-22-19-13-11-18(21-2)12-14-19/h3,5,7-14H,15H2,1-2H3/b5-3- 1-methoxy-4-{[(2Z)-5-(4-methoxyphenyl)pent-2-en-4-yn-1-yl]oxy}benzene 294.34 131753101 BXGC0012005 Methyl 2-(methylthio)butyrate C6H12O2S PBYSEUNXLXTEAN-UHFFFAOYSA-N CCC(SC)C(=O)OC InChI=1S/C6H12O2S/c1-4-5(9-3)6(7)8-2/h5H,4H2,1-3H3 methyl 2-(methylsulfanyl)butanoate 148.22 560572 BXGC0012006 Italipyrone C22H24O7 KSYXICOARFSMFI-UHFFFAOYSA-N CCC1=C(C)C(=O)C(CC2=C3OC(CC3=C(O)C(C(C)=O)=C2O)C(C)=C)=C(O)O1 InChI=1S/C22H24O7/c1-6-15-10(4)18(24)14(22(27)29-15)7-12-19(25)17(11(5)23)20(26)13-8-16(9(2)3)28-21(12)13/h16,25-27H,2,6-8H2,1,3-5H3 3-{[5-acetyl-4,6-dihydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-7-yl]methyl}-6-ethyl-2-hydroxy-5-methyl-4H-pyran-4-one 400.42 BXGC0012007 Italidipyrone C29H34O10 NAKDDLYFPVLAAL-UHFFFAOYSA-N CCC(C)C(=O)C1=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C(O)C(CC2=C(O)C(C)=C(CC)OC2=O)=C1O InChI=1S/C29H34O10/c1-7-12(4)22(30)21-26(34)15(10-17-23(31)13(5)19(8-2)38-28(17)36)25(33)16(27(21)35)11-18-24(32)14(6)20(9-3)39-29(18)37/h12,31-35H,7-11H2,1-6H3 6-ethyl-3-({3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-2,4,6-trihydroxy-5-(2-methylbutanoyl)phenyl}methyl)-4-hydroxy-5-methyl-2H-pyran-2-one 542.57 131753103 BXGC0012008 Luteoforol C15H14O6 FSYDWKPCKNCRDI-UHFFFAOYSA-N OC1CC(OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol 290.27 114505 BXGC0012009 Myristicanol A C23H30O8 QHYPOKHWZKVCEW-FPLPWBNLSA-N COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1 InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3/b8-7- (2Z)-3-(4-{[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol 434.48 131753104 BXGC0012010 Myristicanol B C22H28O7 JTUBQGXAXOEMNN-SREVYHEPSA-N COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1 InChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6- (2Z)-3-(4-{[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol 404.45 131753105 BXGC0012011 Cinnamyl butyrate C13H16O2 YZYPQKZWNXANRB-POHAHGRESA-N CCCC(=O)OC\C=C/C1=CC=CC=C1 InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6- (2Z)-3-phenylprop-2-en-1-yl butanoate 204.26 86306395 BXGC0012012 (2R,4Z)-4-Hepten-2-ol C7H14O KZUFTCBJDQXWOJ-PLNGDYQASA-N CC\C=C/CC(C)O InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3/b5-4- (4Z)-hept-4-en-2-ol 114.19 5352833 BXGC0012013 5,7-Dihydroxy-4'-methoxy-8-methylflavanone C17H16O5 ZUPNDQXBQBIBPZ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C(C)=C2O1 InChI=1S/C17H16O5/c1-9-12(18)7-13(19)16-14(20)8-15(22-17(9)16)10-3-5-11(21-2)6-4-10/h3-7,15,18-19H,8H2,1-2H3 5,7-dihydroxy-2-(4-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-4-one 300.31 42607960 BXGC0012014 5,7-Dihydroxy-4'-methoxy-8-methylisoflavanone C17H16O5 QDPNXXWOKFBCPC-UHFFFAOYSA-N COC1=CC=C(C=C1)C1COC2=C(C)C(O)=CC(O)=C2C1=O InChI=1S/C17H16O5/c1-9-13(18)7-14(19)15-16(20)12(8-22-17(9)15)10-3-5-11(21-2)6-4-10/h3-7,12,18-19H,8H2,1-2H3 5,7-dihydroxy-3-(4-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-4-one 300.31 129685429 BXGC0012015 Heteroartonin A C26H28O7 ONBLHZQNAGITBB-UHFFFAOYSA-N COC1=C(O)C=C(C(O)=C1CC=C(C)C)C1=C(CC=C(C)C)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C26H28O7/c1-13(2)6-8-16-23(30)18(12-20(29)26(16)32-5)25-17(9-7-14(3)4)24(31)22-19(28)10-15(27)11-21(22)33-25/h6-7,10-12,27-30H,8-9H2,1-5H3 2-[2,5-dihydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one 452.5 15231526 BXGC0012016 Bisbynin C15H22O5 ICHJNTDKHBXTFN-UHFFFAOYSA-N CC1OCC2=C(C(O)C3OC3(CC=C(C)C)C2O)C1O InChI=1S/C15H22O5/c1-7(2)4-5-15-13(18)9-6-19-8(3)11(16)10(9)12(17)14(15)20-15/h4,8,11-14,16-18H,5-6H2,1-3H3 10-methyl-5-(3-methylbut-2-en-1-yl)-4,9-dioxatricyclo[5.4.0.03,?]undec-1(7)-ene-2,6,11-triol 282.33 85503029 BXGC0012017 Salfredin B11 C13H12O4 ZYOUEEMPKPNVQW-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C(O)=C1C(=O)OCC1=C2 InChI=1S/C13H12O4/c1-13(2)4-3-8-9(17-13)5-7-6-16-12(15)10(7)11(8)14/h3-5,14H,6H2,1-2H3 5-hydroxy-2,2-dimethyl-2H,6H,8H-furo[3,4-g]chromen-6-one 232.23 636462 CHEMBL3609156 BXGC0012018 (Dimethoxymethyl)benzene C9H12O2 HEVMDQBCAHEHDY-UHFFFAOYSA-N COC(OC)C1=CC=CC=C1 InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3 (dimethoxymethyl)benzene 152.19 62375 BXGC0012019 5-Ethenyl-2-methoxyphenol C9H10O2 FXEIWOUGVRUQNK-UHFFFAOYSA-N COC1=C(O)C=C(C=C)C=C1 InChI=1S/C9H10O2/c1-3-7-4-5-9(11-2)8(10)6-7/h3-6,10H,1H2,2H3 5-ethenyl-2-methoxyphenol 150.17 10441857 BXGC0012020 Koryoginsenoside Rg2 C54H92O24 IJQCDXJUXSOKKW-NTEUORMPSA-N CC(C)(O)C\C=C\C(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C InChI=1S/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)2 2-{[(3E)-2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-hydroxy-6-methylhept-3-en-2-yl]oxy}-6-({[3,4,5-trihydroxy 1125.29 131753106 BXGC0012021 Tanabalin C22H28O5 DZAYTXGDCMMRGZ-UHFFFAOYSA-N CC1CCC23COC(=O)C2=CCCC3C1(C)CC(OC(C)=O)C1=COC=C1 InChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3 2-{7,8-dimethyl-3-oxo-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[4,4a-c]furan-7-yl}-1-(furan-3-yl)ethyl acetate 372.45 368920 BXGC0012022 (3b,16b,20R)-Pregn-5-ene-3,16,20-triol 3-glucoside C27H44O8 MMAFNNBLJJXUCU-UHFFFAOYSA-N CC(O)C1C(O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C27H44O8/c1-13(29)21-19(30)11-18-16-5-4-14-10-15(6-8-26(14,2)17(16)7-9-27(18,21)3)34-25-24(33)23(32)22(31)20(12-28)35-25/h4,13,15-25,28-33H,5-12H2,1-3H3 2-{[13-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 496.63 131753107 BXGC0012023 Balagyptin C39H64O16 DHEBGTQGALZORI-UHFFFAOYSA-N CC(O)C1C(O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C39H64O16/c1-15(40)25-23(41)13-22-20-7-6-18-12-19(8-10-38(18,4)21(20)9-11-39(22,25)5)53-37-34(55-36-33(49)30(46)27(43)17(3)52-36)31(47)28(44)24(54-37)14-50-35-32(48)29(45)26(42)16(2)51-35/h6,15-17,19-37,40-49H,7-14H2,1-5H3 2-[(3,4-dihydroxy-6-{[13-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol 788.92 131753108 BXGC0012024 (all-Z)-8,11,14-Heptadecatrienal C17H28O NIPNNUONNZABRE-BXPSWRNBSA-N CC\C=C\C\C=C/C\C=C\CCCCCCC=O InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3+,7-6-,10-9+ (8E,11Z,14E)-heptadeca-8,11,14-trienal 248.4 131753109 BXGC0012025 8,11-Heptadecadienal C17H30O JEBIMSVVDVTZIY-IXWMQOLASA-N CCCCC\C=C/C\C=C\CCCCCCC=O InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6-,10-9+ (8E,11Z)-heptadeca-8,11-dienal 250.42 131753110 BXGC0012026 8-Heptadecenal C17H32O UZXKSNXOPFPOKK-MDZDMXLPSA-N CCCCCCCC\C=C\CCCCCCC=O InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h9-10,17H,2-8,11-16H2,1H3/b10-9+ (8E)-heptadec-8-enal 252.44 14543489 BXGC0012027 2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin C12H23NO9 CQLSQWAVFSEMIE-UHFFFAOYSA-N OCC1NCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O InChI=1S/C12H23NO9/c14-2-4-7(16)8(17)5(1-13-4)21-12-11(20)10(19)9(18)6(3-15)22-12/h4-20H,1-3H2 2-{[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 325.31 73038179 BXGC0012028 4-(1,1-Dimethyl-2-propenyl)-1,3,5,6-tetrahydroxy-7-prenylxanthone C23H24O6 BPIPRLPHPUGIIF-UHFFFAOYSA-N CC(C)=CCC1=CC2=C(OC3=C(C(O)=CC(O)=C3C(C)(C)C=C)C2=O)C(O)=C1O InChI=1S/C23H24O6/c1-6-23(4,5)17-15(25)10-14(24)16-19(27)13-9-12(8-7-11(2)3)18(26)20(28)21(13)29-22(16)17/h6-7,9-10,24-26,28H,1,8H2,2-5H3 1,3,5,6-tetrahydroxy-7-(3-methylbut-2-en-1-yl)-4-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one 396.43 131753111 BXGC0012029 Benzofenap C22H20Cl2N2O3 JDWQITFHZOBBFE-UHFFFAOYSA-N CN1N=C(C)C(C(=O)C2=C(Cl)C(C)=C(Cl)C=C2)=C1OCC(=O)C1=CC=C(C)C=C1 InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3 2-{[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethan-1-one 431.31 94686 BXGC0012030 Chinenoside II C49H78O22 ALMJXWPCHVBUTP-UHFFFAOYSA-N CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(OC3OCC(O)C(O)C3O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19, 16-({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-6-en-19-one 1019.13 131753112 BXGC0012031 Chinenoside III C44H70O18 ZKCRBHUUXPULDX-UHFFFAOYSA-N CC(CCC1=C(C)C2C(CC3C4CC(=O)C5CC(CCC5(C)C4CCC23C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)O1)COC1OC(CO)C(O)C(O)C1O InChI=1S/C44H70O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-6-27-19(2)31-28(60-27)13-23-21-12-25(46)24-11-20(7-9-43(24,3)22(21)8-10-44(23,31)4)59-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)26(47)16-57-40/h18,20-24,26,28-42,45,47-55H,5-17H 7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-16-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icos-6-en-19-one 887.02 131753113 BXGC0012032 Amaranthussaponin IV C47H70O20 LDBTUYKNDDNDJO-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(=C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C=O)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C47H70O20/c1-19-9-12-47(42(61)67-40-32(56)30(54)28(52)24(17-48)63-40)14-13-45(5)21(22(47)15-19)7-8-26-43(3)16-23(50)37(44(4,18-49)25(43)10-11-46(26,45)6)66-41-34(58)35(33(57)36(65-41)38(59)60)64-39-31(55)29(53)27(51)20(2)62-39/h7,18,20,22-37,39-4 6-{[4-formyl-2-hydroxy-4,6a,6b,14b-tetramethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2 955.05 131753114 BXGC0012033 2,3-Diethyl-5-methylpyrazine C9H14N2 PSINWXIDJYEXLO-UHFFFAOYSA-N CCC1=C(CC)N=C(C)C=N1 InChI=1S/C9H14N2/c1-4-8-9(5-2)11-7(3)6-10-8/h6H,4-5H2,1-3H3 2,3-diethyl-5-methylpyrazine 150.22 28905 CHEMBL1904383 BXGC0012034 Elatoside G C36H56O11 UQWJOPVYLXZYCS-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H56O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,19-27,29,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45) 6-{[8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 664.82 85149756 BXGC0012035 Gibberellin A100 C20H28O6 GWJAUARFGPKLMT-UHFFFAOYSA-N CC12CCCC(C)(C1C(C(O)=O)C13CC(O)(CCC21)C(=C)C3O)C(O)=O InChI=1S/C20H28O6/c1-10-14(21)20-9-19(10,26)8-5-11(20)17(2)6-4-7-18(3,16(24)25)13(17)12(20)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25) 12,14-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 364.43 14160543 BXGC0012036 Gibberellin A102 C20H26O7 ODFFXPNOCMSXHG-UHFFFAOYSA-N CC1(CCCC2(C=O)C3CCC4(O)CC3(C(O)C4=C)C(C12)C(O)=O)C(O)=O InChI=1S/C20H26O7/c1-10-14(22)20-8-19(10,27)7-4-11(20)18(9-21)6-3-5-17(2,16(25)26)13(18)12(20)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26) 8-formyl-12,14-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 378.42 14160523 BXGC0012037 Gibberellin A95 C19H22O5 UXLXLQYIDWLPKX-UHFFFAOYSA-N CC12CC=CC3(OC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,6,11-13,23H,1,4-5,7-9H2,2H3,(H,20,21) 5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.01,1?.02,?]heptadec-13-ene-9-carboxylic acid 330.38 312804 BXGC0012038 Koryoginsenoside R1 C46H76O15 HMPXCABYJUUDEV-ZRDIBKRKSA-N C\C=C\C(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(CCC=C(C)C)OC3OC(CO)C(O)C(O)C3O)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O InChI=1S/C46H76O15/c1-10-12-31(50)57-22-28-34(52)36(54)37(55)40(60-28)58-26-20-45(8)29(43(6)17-15-30(49)42(4,5)39(26)43)19-25(48)32-24(14-18-44(32,45)7)46(9,16-11-13-23(2)3)61-41-38(56)35(53)33(51)27(21-47)59-41/h10,12-13,24-30,32-41,47-49,51-56H,11,14-22 (6-{[5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-but-2-enoate 869.09 131753115 BXGC0012039 Amaranthussaponin II C48H74O20 MMFXDLCKZVIKRE-UHFFFAOYSA-N CC1OC(OC2C(O)C(OC3C(O)CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4O)C3(C)C=O)OC(C2O)C(O)=O)C(O)C(O)C1O InChI=1S/C48H74O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,19-20,22-37,3 6-{[4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]ox 971.09 131753116 BXGC0012040 Lucyoside K C36H56O9 CJJIRCAOHRWQEM-UHFFFAOYSA-N CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C=O)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H56O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,19,21-29,37,39-41H,8-18H2,1-6H3,(H,42,43) 9-formyl-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 632.82 14020482 BXGC0012041 Smilanippin A C39H64O12 HXATWZQZOVMWCQ-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H64O12/c1-18-8-13-39(47-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-34(45)32(43)30(41)27(50-36)17-46-35-33(44)31(42)29(40)20(3)48-35/h18-36,40-45H,6-17H2,1-5H3 2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol 724.92 131753117 BXGC0012042 Matesaponin 5 C65H106O31 KQIHCENNAZOODK-UHFFFAOYSA-N CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C65H106O31/c1-24-11-16-65(60(84)96-58-49(82)44(77)40(73)32(91-58)23-86-54-50(83)45(78)52(31(21-68)90-54)94-57-48(81)43(76)39(72)30(20-67)89-57)18-17-63(7)27(36(65)25(24)2)9-10-34-62(6)14-13-35(61(4,5)33(62)12-15-64(34,63)8)92-59-53(95-55-46(79)41 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2- 1383.52 131753118 BXGC0012043 Elatoside H C42H66O15 OFNUYVGIYKINHD-UHFFFAOYSA-N CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C42H66O15/c1-37(2)14-15-42(36(52)53)20(16-37)19-8-9-23-39(5)12-11-25(38(3,4)22(39)10-13-40(23,6)41(19,7)17-24(42)44)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)21(18-43)54-34/h8,20-32,34-35,43-49H,9-18H2,1-7H3,(H,50,51)(H,52,53 6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 810.96 85125041 BXGC0012044 Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-7-glucoside C33H38O20 KNBPTHQAIKQFMM-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38) 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl)methoxy]pentanoic acid 754.64 74978041 BXGC0012045 Quercetin 3-beta-laminaribioside C27H30O17 RAMYMBNTEMMDSX-UHFFFAOYSA-N OCC1OC(OC2C(O)C(CO)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O InChI=1S/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 626.52 74978161 BXGC0012046 6-Hydroxyhexamethylgossypetin C21H22O9 VCOWIXWIOZUOJS-UHFFFAOYSA-N COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(O)=C(OC)C(OC)=C2O1 InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-19(27-4)14(22)13-17(26-3)15(23)20(28-5)21(29-6)18(13)30-16/h7-9,23H,1-6H3 2-(3,4-dimethoxyphenyl)-6-hydroxy-3,5,7,8-tetramethoxy-4H-chromen-4-one 418.39 131753119 BXGC0012047 Prenyl arabinosyl-(1->6)-glucoside C16H28O10 NYSQQJIJJJAWCE-UHFFFAOYSA-N CC(C)=CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C16H28O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h3,8-22H,4-6H2,1-2H3 2-[(3-methylbut-2-en-1-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 380.39 131753120 BXGC0012048 Annohexocin C35H64O9 UAKTZILOYPPNCD-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CC(O)CC(O)CCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-16-31(40)33-19-20-34(44-33)32(41)18-17-29(38)24-30(39)23-28(37)15-13-14-27(36)22-26-21-25(2)43-35(26)42/h21,25,27-34,36-41H,3-20,22-24H2,1-2H3 5-methyl-3-{2,6,8,10,13-pentahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}-2,5-dihydrofuran-2-one 628.88 10054746 CHEMBL54831 BXGC0012049 Secoeremopetasitolide B C21H30O7 YEMKZDPASIYASW-YFHOEESVSA-N COC1OC2CCC1C(C)(C(OC(=O)C(\C)=C/C)C1=C(C)C(O)OC1=O)C2C InChI=1S/C21H30O7/c1-7-10(2)17(22)27-16(15-11(3)18(23)28-19(15)24)21(5)12(4)14-9-8-13(21)20(25-6)26-14/h7,12-14,16,18,20,23H,8-9H2,1-6H3/b10-7- (5-hydroxy-4-methyl-2-oxo-2,5-dihydrofuran-3-yl)({3-methoxy-5,6-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl})methyl (2Z)-2-methylbut-2-enoate 394.46 131753121 BXGC0012050 Secoeremopetasitolide A C19H26O7 JNKNAUQBPPWDQQ-TWGQIWQCSA-N C\C=C(\C)C(=O)OC(C1=C(C)C(O)OC1=O)C1(C)C(C)C(O)CCC1=O InChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3/b9-6- (3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)(5-hydroxy-4-methyl-2-oxo-2,5-dihydrofuran-3-yl)methyl (2Z)-2-methylbut-2-enoate 366.41 131753122 BXGC0012051 25-Acetylvulgaroside C27H42O7 QNZZHRCSGTYEAW-UHFFFAOYSA-N CC(=O)OC1OC(=O)C=C1C(O)CC1C(O)(CO)CCC2C1(C)CCC1C(C)(C)CCCC21C InChI=1S/C27H42O7/c1-16(29)33-23-17(13-22(31)34-23)18(30)14-21-26(5)11-7-19-24(2,3)9-6-10-25(19,4)20(26)8-12-27(21,32)15-28/h13,18-21,23,28,30,32H,6-12,14-15H2,1-5H3 3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]ethyl}-5-oxo-2,5-dihydrofuran-2-yl acetate 478.62 85163499 BXGC0012052 24,25-Diacetylvulgaroside C29H44O8 CQEKWFACITVTKT-UHFFFAOYSA-N CC(=O)OCC1(O)CCC2C(C)(CCC3C(C)(C)CCCC23C)C1CC(O)C1=CC(=O)OC1OC(C)=O InChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3 (1-{2-[2-(acetyloxy)-5-oxo-2,5-dihydrofuran-3-yl]-2-hydroxyethyl}-2-hydroxy-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-2-yl)methyl acetate 520.65 85261348 BXGC0012053 25-Cinnamoylvulgaroside C34H46O7 SXPHINZZVYORPV-VAWYXSNFSA-N CC1(C)CCCC2(C)C1CCC1(C)C(CC(O)C3=CC(=O)OC3OC(=O)\C=C\C3=CC=CC=C3)C(O)(CO)CCC21 InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+ 3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]ethyl}-5-oxo-2,5-dihydrofuran-2-yl (2E)-3-phenylprop-2-enoate 566.72 131753123 BXGC0012054 24-Acetyl- 25-cinnamoylvulgaroside C36H48O8 IMXZIJOCFAKDPZ-OUKQBFOZSA-N CC(=O)OCC1(O)CCC2C(C)(CCC3C(C)(C)CCCC23C)C1CC(O)C1=CC(=O)OC1OC(=O)\C=C\C1=CC=CC=C1 InChI=1S/C36H48O8/c1-23(37)42-22-36(41)19-15-28-34(4)17-9-16-33(2,3)27(34)14-18-35(28,5)29(36)21-26(38)25-20-31(40)44-32(25)43-30(39)13-12-24-10-7-6-8-11-24/h6-8,10-13,20,26-29,32,38,41H,9,14-19,21-22H2,1-5H3/b13-12+ 3-(2-{2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl}-1-hydroxyethyl)-5-oxo-2,5-dihydrofuran-2-yl (2E)-3-phenylprop-2-enoate 608.76 131753124 BXGC0012055 (Z)-9-Glucosylzeatin C16H23N5O6 VYRAJOITMBSQSE-KRXBUXKQSA-N C\C(CO)=C/CNC1=C2N=CN(C3OC(CO)C(O)C(O)C3O)C2=NC=N1 InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+ 2-(6-{[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)-6-(hydroxymethyl)oxane-3,4,5-triol 381.38 131753125 BXGC0012056 Na-p-Hydroxycoumaroyltryptophan C20H18N2O4 IDUPBPKKEQWWCP-JXMROGBWSA-N OC(=O)C(CC1=CNC2=C1C=CC=C2)NC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C20H18N2O4/c23-15-8-5-13(6-9-15)7-10-19(24)22-18(20(25)26)11-14-12-21-17-4-2-1-3-16(14)17/h1-10,12,18,21,23H,11H2,(H,22,24)(H,25,26)/b10-7+ 2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]-3-(1H-indol-3-yl)propanoic acid 350.37 24891366 BXGC0012057 Alectrol C19H22O6 FIKOOQXJBAJJSE-LCYFTJDESA-N CC1=CC(O\C=C2\C3C=C4CCCC(C)(C)C4(O)C3OC2=O)OC1=O InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9- 5-{[(3Z)-8a-hydroxy-8,8-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,8bH-indeno[1,2-b]furan-3-ylidene]methoxy}-3-methyl-2,5-dihydrofuran-2-one 346.37 131753126 BXGC0012058 Ustiloxin B C26H39N5O12S BISPUFPESHDUKH-UHFFFAOYSA-N CCC1(C)OC2=CC(C(O)C(NC)\C(O)=N/C(C)\C(O)=N\C1\C(O)=N\CC(O)=O)=C(C=C2O)S(=O)CC(O)CC(N)C(O)=O InChI=1S/C26H39N5O12S/c1-5-26(3)21(24(39)29-9-18(34)35)31-22(37)11(2)30-23(38)19(28-4)20(36)13-7-16(43-26)15(33)8-17(13)44(42)10-12(32)6-14(27)25(40)41/h7-8,11-12,14,19-21,28,32-33,36H,5-6,9-10,27H2,1-4H3,(H,29,39)(H,30,38)(H,31,37)(H,34,35)(H,40,41) 2-amino-5-{[(5Z,8E)-4-[(Z)-(carboxymethyl)-C-hydroxycarbonimidoyl]-3-ethyl-6,9,11,15-tetrahydroxy-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-13-yl]sulfinyl}-4-hydroxypentanoic acid 645.68 85067000 BXGC0012059 cis-Murisolinone C35H64O6 DPGGJXIYFHNDLV-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCC1CC(CC(C)=O)C(=O)O1 InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30-27-29(26-28(2)36)35(39)40-30/h29-34,37-38H,3-27H2,1-2H3 5-{11-hydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]undecyl}-3-(2-oxopropyl)oxolan-2-one 580.88 14680592 BXGC0012060 Notoginsenoside R9 C36H62O10 GWXVKQQKVGTQHX-UKTHLTGXSA-N CC(C)(O)C\C=C\C(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H62O10/c1-31(2,43)12-9-13-36(8,44)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h9,13,19-30,37-44H,10-12,14-18H2,1-8H3/b13-9+ 2-({14-[(3E)-2,6-dihydroxy-6-methylhept-3-en-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 654.87 131753127 BXGC0012061 exo,exo-1,8-Epoxy-p-menthane-2,6-diol C10H18O3 JSNQSLSBBZFGBM-UHFFFAOYSA-N CC1(C)OC2(C)C(O)CC1CC2O InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol 186.25 115056 CHEMBL3707255 BXGC0012062 Camelliatannin E C49H38O28 XSWKCRGTEVOEIG-UHFFFAOYSA-N OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC=C(O)C(O)=C1 InChI=1S/C49H38O28/c50-17-2-1-11(3-19(17)52)41-25(58)4-12-18(51)9-20(53)31(42(12)74-41)40(68)44-45(77-49(72)16-8-24(57)35(63)39(67)30(16)29-15(48(71)76-44)7-23(56)34(62)38(29)66)43-26(59)10-73-46(69)13-5-21(54)32(60)36(64)27(13)28-14(47(70)75-43)6-22(55)3 10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,?]octadeca-1(18),2(7),3,5,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxat 1074.81 131753128 BXGC0012063 Camelliatannin C C49H38O28 CAHWVGJOCMGFBC-UHFFFAOYSA-N OC(C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC1C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OCC1O)C1=C(O)C=C2OC(C(O)CC2=C1O)C1=CC(O)=C(O)C=C1 InChI=1S/C49H38O28/c50-17-2-1-11(3-18(17)51)42-24(57)4-12-26(74-42)9-19(52)31(32(12)59)41(68)44-45(77-49(72)16-8-23(56)36(63)40(67)30(16)29-15(48(71)76-44)7-22(55)35(62)39(29)66)43-25(58)10-73-46(69)13-5-20(53)33(60)37(64)27(13)28-14(47(70)75-43)6-21(54)3 10-(11-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl}-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,?]octadeca-1(18),2,4,6,14,16-hexaen-10-yl)-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatric 1074.81 131753129 BXGC0012064 2,3-Dihydro-3-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one C12H14O4 YTGHSHJESKKQEY-UHFFFAOYSA-N COC1=CC2=C(OC(C)(C)C(O)C2=O)C=C1 InChI=1S/C12H14O4/c1-12(2)11(14)10(13)8-6-7(15-3)4-5-9(8)16-12/h4-6,11,14H,1-3H3 3-hydroxy-6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one 222.24 72800869 BXGC0012065 Garciduol A C27H18O9 RIPCRCQAUIWJEL-UHFFFAOYSA-N COC1=C(C(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O InChI=1S/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)27-21(24(14)33)23(32)13-8-5-9-15(28)26(13)36-27/h2-11,28-30,33-34H,1H3 2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxy-9H-xanthen-9-one 486.43 101689963 BXGC0012066 Garciduol B C27H18O10 XKZFGJPNYONQOM-UHFFFAOYSA-N COC1=C(C(O)=C(C(=O)C2=CC(O)=CC=C2)C(O)=C1)C1=CC(O)=C2OC3=C(C=CC=C3O)C(=O)C2=C1O InChI=1S/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3 2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxy-9H-xanthen-9-one 502.43 101689964 BXGC0012067 (S)-8-Prenylphaseollinisoflavan C25H28O4 PPYSNAHBRHGTLI-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC2=C1OCC(C2)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1 InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-6-16-13-17(14-28-24(16)19)18-8-10-22-20(23(18)27)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3 6-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-2H-chromen-5-ol 392.49 15228660 BXGC0012068 Isorhamnetin 3-beta-laminaribioside C28H32O17 SMDOOINVMJSDPS-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(20(36)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)25(19(35)16(8-30)43-28)44-27-22(38)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,25,27-35,37-39H,7-8H2,1H3 3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 640.54 74977617 BXGC0012069 Luteolin 3'-(4''-acetylglucuronide) C23H20O13 YXAMANJJQIUXMQ-UHFFFAOYSA-N CC(=O)OC1C(O)C(O)C(OC2=C(O)C=CC(=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)OC1C(O)=O InChI=1S/C23H20O13/c1-8(24)33-20-18(29)19(30)23(36-21(20)22(31)32)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32) 3-(acetyloxy)-6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-4,5-dihydroxyoxane-2-carboxylic acid 504.4 74977669 BXGC0012070 6''-Acetylliquiritin C23H24O10 HKUBLIRXXFRGKE-UHFFFAOYSA-N CC(=O)OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C(O)C(O)C1O InChI=1S/C23H24O10/c1-11(24)30-10-19-20(27)21(28)22(29)23(33-19)31-14-5-2-12(3-6-14)17-9-16(26)15-7-4-13(25)8-18(15)32-17/h2-8,17,19-23,25,27-29H,9-10H2,1H3 {3,4,5-trihydroxy-6-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxan-2-yl}methyl acetate 460.43 131753130 BXGC0012071 Gancaonin X C21H22O4 DRIPWQOGMJYOPU-UHFFFAOYSA-N COC1=CC(O)=C(C=C1)C1COC2=CC3=C(C=CC(C)(C)O3)C=C2C1 InChI=1S/C21H22O4/c1-21(2)7-6-13-8-14-9-15(12-24-19(14)11-20(13)25-21)17-5-4-16(23-3)10-18(17)22/h4-8,10-11,15,22H,9,12H2,1-3H3 2-{13,13-dimethyl-4,14-dioxatricyclo[8.4.0.03,?]tetradeca-1(10),2,8,11-tetraen-6-yl}-5-methoxyphenol 338.4 101666683 BXGC0012072 Quercetin 3-(2-caffeoylglucuronoside) C30H24O16 OWFPENLVOZPLQP-QHHAFSJGSA-N OC1C(O)C(OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C30H24O16/c31-13-9-18(36)21-19(10-13)43-25(12-3-5-15(33)17(35)8-12)26(22(21)38)45-30-28(24(40)23(39)27(46-30)29(41)42)44-20(37)6-2-11-1-4-14(32)16(34)7-11/h1-10,23-24,27-28,30-36,39-40H,(H,41,42)/b6-2+ 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid 640.5 131753131 BXGC0012073 Valeracetate C17H28O3 DWBIYQVLFODAMM-UHFFFAOYSA-N CC1CCC2C1CC1CCC2(C)OC1(C)COC(C)=O InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3 {1,5,9-trimethyl-10-oxatricyclo[6.2.2.02,?]dodecan-9-yl}methyl acetate 280.4 131753132 BXGC0012074 Methyl 2-propenyl disulfide C4H8S2 XNZOTQPMYMCTBZ-UHFFFAOYSA-N CSSCC=C InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3 3-(methyldisulfanyl)prop-1-ene 120.24 62434 BXGC0012075 (E,E)-Di-1-propenyl disulfide C6H10S2 FHSDVOJKLYJNCQ-GLIMQPGKSA-N C\C=C/SS\C=C/C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-6H,1-2H3/b5-3-,6-4- (1Z)-1-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene 146.27 6428451 BXGC0012076 Khelmarin D C28H24O8 SVNBKSLEKBMPRA-UHFFFAOYSA-N CC1(C)OC2=C(C=C1)C1=C(C=CC(=O)O1)C(OC1C(O)C(C)(C)OC3=C1C1=C(C=CC(=O)O1)C=C3)=C2 InChI=1S/C28H24O8/c1-27(2)12-11-16-19(35-27)13-18(15-7-10-21(30)34-24(15)16)32-25-22-17(36-28(3,4)26(25)31)8-5-14-6-9-20(29)33-23(14)22/h5-13,25-26,31H,1-4H3 14-({8,8-dimethyl-2-oxo-2H,8H-pyrano[2,3-f]chromen-5-yl}oxy)-13-hydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.02,?]tetradeca-1(10),2(7),5,8-tetraen-4-one 488.49 10672636 BXGC0012077 3-Methylellagic acid C15H8O8 FAARLWTXUUQFSN-UHFFFAOYSA-N COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24 InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3 6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 316.22 13915428 CHEMBL564351 BXGC0012078 2,3-Dimethylellagic acid C16H10O8 DMPZOHHHRRENRS-UHFFFAOYSA-N COC1=C(OC)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2 InChI=1S/C16H10O8/c1-21-8-4-6-10-9-5(15(19)24-14(10)12(8)22-2)3-7(17)11(18)13(9)23-16(6)20/h3-4,17-18H,1-2H3 6,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 330.25 5316858 BXGC0012079 2,8-Dimethylellagic acid C16H10O8 SUBZWRYOAOVYOC-UHFFFAOYSA-N COC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1OC)C(=O)O2 InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3 6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 330.25 5491816 BXGC0012080 3-Methylellagic acid 2-(4-galactosylglucoside) C28H30O18 NPSMQMOQUDNLHU-UHFFFAOYSA-N COC1=C(O)C=C2C(=O)OC3=C4C(=CC(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)=C3OC)C(=O)OC1=C24 InChI=1S/C28H30O18/c1-39-20-9(31)3-7-13-14-8(26(38)44-23(13)20)4-10(22(40-2)24(14)45-25(7)37)41-27-19(36)17(34)21(12(6-30)43-27)46-28-18(35)16(33)15(32)11(5-29)42-28/h3-4,11-12,15-19,21,27-36H,5-6H2,1-2H3 6-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0?,1?.011,1?]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 654.53 131753133 BXGC0012081 Persicogenin 3'-glucoside C23H26O11 VHGJMSVFUPCQGC-UHFFFAOYSA-N COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(OC)C=C1 InChI=1S/C23H26O11/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(31-2)16(5-10)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-7,15,18,20-25,27-29H,8-9H2,1-2H3 5-hydroxy-7-methoxy-2-(4-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one 478.45 74819423 BXGC0012082 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol C20H18O4 UBACNSNNFBHJLG-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C2C(O)C(O)C(O)C3=CC=CC(C=C1)=C23 InChI=1S/C20H18O4/c1-24-13-8-5-11(6-9-13)14-10-7-12-3-2-4-15-16(12)17(14)19(22)20(23)18(15)21/h2-10,18-23H,1H3 4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalene-1,2,3-triol 322.35 74027046 BXGC0012083 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-7-methoxy-2,6-naphthalenediol C20H22O5 WCBFHZJDMQCSLQ-YWEYNIOJSA-N COC1=C(O)C=C2CCC(O)C(C(O)\C=C/C3=CC=C(O)C=C3)C2=C1 InChI=1S/C20H22O5/c1-25-19-11-15-13(10-18(19)24)5-9-17(23)20(15)16(22)8-4-12-2-6-14(21)7-3-12/h2-4,6-8,10-11,16-17,20-24H,5,9H2,1H3/b8-4- 1-[(2Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol 342.39 131753134 BXGC0012084 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol C21H24O5 KAYRJPGARKNUEX-UITAMQMPSA-N COC1=C(OC)C=C2C(C(O)\C=C/C3=CC=C(O)C=C3)C(O)CCC2=C1 InChI=1S/C21H24O5/c1-25-19-11-14-6-10-18(24)21(16(14)12-20(19)26-2)17(23)9-5-13-3-7-15(22)8-4-13/h3-5,7-9,11-12,17-18,21-24H,6,10H2,1-2H3/b9-5- 1-[(2Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol 356.41 131753135 BXGC0012085 Butylcyclohexane C10H20 GGBJHURWWWLEQH-UHFFFAOYSA-N CCCCC1CCCCC1 InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3 butylcyclohexane 140.27 15506 CHEMBL192820 BXGC0012086 2-Methylcyclododecanone C13H24O JJUNXABENLJLAY-UHFFFAOYSA-N CC1CCCCCCCCCCC1=O InChI=1S/C13H24O/c1-12-10-8-6-4-2-3-5-7-9-11-13(12)14/h12H,2-11H2,1H3 2-methylcyclododecan-1-one 196.33 543426 BXGC0012087 4-Methoxybenzyl glucoside C14H20O7 GRBSGJQPRONUPW-UHFFFAOYSA-N COC1=CC=C(COC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C14H20O7/c1-19-9-4-2-8(3-5-9)7-20-14-13(18)12(17)11(16)10(6-15)21-14/h2-5,10-18H,6-7H2,1H3 2-(hydroxymethyl)-6-[(4-methoxyphenyl)methoxy]oxane-3,4,5-triol 300.3 22183154 BXGC0012088 Bancroftinone C11H14O4 DUTVTRPNMVUOIS-UHFFFAOYSA-N COC1=C(C)C(OC)=C(C(C)=O)C(O)=C1 InChI=1S/C11H14O4/c1-6-9(14-3)5-8(13)10(7(2)12)11(6)15-4/h5,13H,1-4H3 1-(6-hydroxy-2,4-dimethoxy-3-methylphenyl)ethan-1-one 210.23 11287272 BXGC0012089 Clausarinol C24H30O6 AMSRLBLJHNYGNW-UHFFFAOYSA-N CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)C(O)C3O)C(=C2OC1=O)C(C)(C)C=C InChI=1S/C24H30O6/c1-9-22(3,4)13-11-12-16(25)14-17(26)20(27)24(7,8)30-19(14)15(23(5,6)10-2)18(12)29-21(13)28/h9-11,17,20,25-27H,1-2H2,3-8H3 5,6,7-trihydroxy-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one 414.49 15293564 BXGC0012090 Gibberellin A101 C20H26O6 TVHWJBUVLOSPPI-UHFFFAOYSA-N CC12CCCC3(COC1=O)C1CCC4(O)CC1(C(O)C4=C)C(C23)C(O)=O InChI=1S/C20H26O6/c1-10-14(21)20-8-19(10,25)7-4-11(20)18-6-3-5-17(2,16(24)26-9-18)13(18)12(20)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23) 5,7-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylic acid 362.42 14160521 BXGC0012091 Cyanidin 3-(3''-malonyl-glucoside) C24H23O14 AWPCCUSBXWEBBS-UHFFFAOYSA-O OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(OC(=O)CC(O)=O)C1O InChI=1S/C24H22O14/c25-8-17-20(33)23(38-19(32)7-18(30)31)21(34)24(37-17)36-16-6-11-13(28)4-10(26)5-15(11)35-22(16)9-1-2-12(27)14(29)3-9/h1-6,17,20-21,23-25,33-34H,7-8H2,(H4-,26,27,28,29,30,31)/p+1 3-({4-[(2-carboxyacetyl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1?f?-chromen-1-ylium 535.43 74976939 BXGC0012092 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one C12H14O3 ZCZUDOBLRMXOGV-UHFFFAOYSA-N COC1=CC2=C(OC(C)(C)CC2=O)C=C1 InChI=1S/C12H14O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6H,7H2,1-3H3 6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one 206.24 12531626 CHEMBL450517 BXGC0012093 3,4-Dihydro-6-methoxy-2,2-dimethyl-2H-1-benzopyran-4-ol C12H16O3 OGDIMNNYYGBSQY-UHFFFAOYSA-N COC1=CC2=C(OC(C)(C)CC2O)C=C1 InChI=1S/C12H16O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6,10,13H,7H2,1-3H3 6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-ol 208.25 24252761 BXGC0012094 Quercetin 3-(2Gal-apiosylrobinobioside) C32H38O20 UPVDFUGORYNXMW-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H38O20/c1-10-19(38)22(41)24(43)29(48-10)46-7-17-20(39)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 742.63 74332620 BXGC0012095 Marmesin rutinoside C26H34O13 YRSYZKMFCFPXRA-UHFFFAOYSA-N CC1OC(OCC2OC(OC(C)(C)C3CC4=C(O3)C=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C26H34O13/c1-10-18(28)20(30)22(32)24(35-10)34-9-15-19(29)21(31)23(33)25(38-15)39-26(2,3)16-7-12-6-11-4-5-17(27)37-13(11)8-14(12)36-16/h4-6,8,10,15-16,18-25,28-33H,7,9H2,1-3H3 2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H,7H-furo[3,2-g]chromen-7-one 554.54 85117146 BXGC0012096 Chloromarmin C19H23ClO4 LJKOFXGMGDOURN-JLHYYAGUSA-N C\C(CCC(O)C(C)(C)Cl)=C/COC1=CC=C2C=CC(=O)OC2=C1 InChI=1S/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3/b13-10+ 7-{[(2E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one 350.84 13965510 BXGC0012097 Aeglin C25H34O11 HLXHWKRKFDBAEQ-MDWZMJQESA-N C\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O InChI=1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+ 7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}-2H-chromen-2-one 510.53 131753136 BXGC0012098 Hydroxymyricanone C21H24O6 MZTZAESUYFUQBV-UHFFFAOYSA-N COC1=C(O)C2=CC(=C1OC)C1=C(O)C=CC(CC(O)C(=O)CCCC2)=C1 InChI=1S/C21H24O6/c1-26-20-15-11-13(19(25)21(20)27-2)5-3-4-6-17(23)18(24)10-12-7-8-16(22)14(15)9-12/h7-9,11,18,22,24-25H,3-6,10H2,1-2H3 3,8,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one 372.41 10714326 CHEMBL483033 BXGC0012099 12-Dehydroporson C22H24O6 ACTVOSXZOZQENN-UHFFFAOYSA-N COC1=C2C=C(CC(=O)C(=O)CCCCC3=CC2=C(OC)C(OC)=C3O)C=C1 InChI=1S/C22H24O6/c1-26-19-9-8-13-10-15(19)16-12-14(20(25)22(28-3)21(16)27-2)6-4-5-7-17(23)18(24)11-13/h8-10,12,25H,4-7,11H2,1-3H3 15-hydroxy-3,16,17-trimethoxytricyclo[12.3.1.12,?]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-8,9-dione 384.42 131753137 BXGC0012100 Taxifolin 3-arabinoside C20H20O11 PPDQWYOCNSWEMD-KLDLVKBWSA-N OC[C@@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O InChI=1S/C20H20O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28H,6H2/t13-,15-,17+,18?,19?,20-/m0/s1 3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one 436.37 131753138 BXGC0012101 Astin I C25H34ClN5O7 COQCSFSVIYKVMO-UHFFFAOYSA-N CCC1NC(=O)C2C(O)C(Cl)CN2C(=O)C(CC)NC(=O)CC(NC(=O)C(CO)NC1=O)C1=CC=CC=C1 InChI=1S/C25H34ClN5O7/c1-3-15-22(35)30-18(12-32)23(36)29-17(13-8-6-5-7-9-13)10-19(33)27-16(4-2)25(38)31-11-14(26)21(34)20(31)24(37)28-15/h5-9,14-18,20-21,32,34H,3-4,10-12H2,1-2H3,(H,27,33)(H,28,37)(H,29,36)(H,30,35) 17-chloro-3,13-diethyl-18-hydroxy-6-(hydroxymethyl)-9-phenyl-octadecahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone 552.02 85083221 BXGC0012102 Camelliatannin D C83H62O50 HQDHUGSORVCVJK-MZLSEXLYSA-N O[C@@H]([C@@H]1OC(=O)C2=CC(OC3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]3C(O)O[C@@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]4[C@@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]1[C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O) InChI=1S/C83H62O50/c84-27-2-1-17(3-28(27)85)67-38(95)6-19-40(125-67)14-29(86)49(50(19)97)65(112)71-72(69-39(96)15-123-76(115)20-7-32(89)52(99)59(106)43(20)45-22(78(117)128-69)9-34(91)54(101)61(45)108)132-80(119)24-11-36(93)56(103)63(110)47(24)48-25(81(120 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.02,?.01?,1?]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 2-[(10-{[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)met 1859.35 BXGC0012103 Sarcodon scabrosus Depsipeptide C23H39N3O8 ZZZCVVSDKFDQJU-UHFFFAOYSA-N CCC(C)C1NC(=O)C(OC(=O)C(NC(=O)C(C)NC(=O)C(OC1=O)C(C)C)C(C)O)C(C)C InChI=1S/C23H39N3O8/c1-9-12(6)15-22(31)33-17(10(2)3)20(29)24-13(7)19(28)26-16(14(8)27)23(32)34-18(11(4)5)21(30)25-15/h10-18,27H,9H2,1-8H3,(H,24,29)(H,25,30)(H,26,28) 3-(butan-2-yl)-9-(1-hydroxyethyl)-12-methyl-6,15-bis(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclopentadecane-2,5,8,11,14-pentone 485.57 131753140 BXGC0012104 (Z)-14-Methyl-6-pentadecenoic acid C16H30O2 PLEXOMFVUZNSTQ-GQCTYLIASA-N CC(C)CCCCCC\C=C\CCCCC(O)=O InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h4,6,15H,3,5,7-14H2,1-2H3,(H,17,18)/b6-4+ (6E)-14-methylpentadec-6-enoic acid 254.41 87508980 BXGC0012105 Mulberrofuran E C39H36O8 RQIKMRKKKIMUNB-UHFFFAOYSA-N CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C=C(C=C2O)C2=CC3=C(O2)C=C(O)C=C3)C2=CC=C(O)C=C2)=C1O InChI=1S/C39H36O8/c1-20(2)4-11-27-31(42)13-12-28(38(27)45)39(46)36-29(22-5-8-25(40)9-6-22)14-21(3)15-30(36)37-32(43)16-24(17-33(37)44)34-18-23-7-10-26(41)19-35(23)47-34/h4-10,12-13,15-19,29-30,36,40-45H,11,14H2,1-3H3 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol 632.7 118886998 BXGC0012106 Atemoyacin B C35H62O7 FHAJQHKTDUHPCJ-UHFFFAOYSA-N CCCCCC(O)CCCCC(O)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC1=CC(C)OC1=O InChI=1S/C35H62O7/c1-3-4-11-17-28(36)18-14-15-20-30(38)32-22-24-34(42-32)33-23-21-31(41-33)29(37)19-13-10-8-6-5-7-9-12-16-27-25-26(2)40-35(27)39/h25-26,28-34,36-38H,3-24H2,1-2H3 3-(11-{5-[5-(1,6-dihydroxyundecyl)oxolan-2-yl]oxolan-2-yl}-11-hydroxyundecyl)-5-methyl-2,5-dihydrofuran-2-one 594.86 70682624 CHEMBL2074838 BXGC0012107 Isoleptospermone C15H22O4 ZDZMTTISWJCOAE-UHFFFAOYSA-N CCC(C)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O InChI=1S/C15H22O4/c1-7-8(2)10(16)9-11(17)14(3,4)13(19)15(5,6)12(9)18/h8-9H,7H2,1-6H3 2,2,4,4-tetramethyl-6-(2-methylbutanoyl)cyclohexane-1,3,5-trione 266.33 59518515 BXGC0012108 Erinapyrone A C7H10O3 FXGUGSUNHREWBM-UHFFFAOYSA-N CC1CC(=O)C=C(CO)O1 InChI=1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h3,5,8H,2,4H2,1H3 6-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-4-one 142.15 45083461 BXGC0012109 Erinapyrone B C7H10O3 ULVSURGNEAHOBK-UHFFFAOYSA-N CC1=CC(=O)CC(CO)O1 InChI=1S/C7H10O3/c1-5-2-6(9)3-7(4-8)10-5/h2,7-8H,3-4H2,1H3 2-(hydroxymethyl)-6-methyl-3,4-dihydro-2H-pyran-4-one 142.15 85092481 BXGC0012110 Muricatalin C35H64O8 XOUCXCFOSIBFAD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)C(O)C(O)C(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1 InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-30(37)32(38)34(40)33(39)31-23-22-29(43-31)20-17-15-16-19-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3 3-{2-hydroxy-7-[5-(1,2,3,4-tetrahydroxynonadecyl)oxolan-2-yl]heptyl}-5-methyl-2,5-dihydrofuran-2-one 612.88 131753141 BXGC0012111 Squamosinin A C36H62O8 LSLPYJYSYKQINA-UHFFFAOYSA-N CCCCCC(O)C1CCC(O1)C1CCC(O1)C1CCC(O1)C(O)CCCCCCCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C36H62O8/c1-3-4-11-15-28(38)30-17-19-32(42-30)34-21-22-35(44-34)33-20-18-31(43-33)29(39)16-13-10-8-6-5-7-9-12-14-27(37)24-26-23-25(2)41-36(26)40/h23,25,27-35,37-39H,3-22,24H2,1-2H3 3-[2,13-dihydroxy-13-(5-{5-[5-(1-hydroxyhexyl)oxolan-2-yl]oxolan-2-yl}oxolan-2-yl)tridecyl]-5-methyl-2,5-dihydrofuran-2-one 622.87 102153520 BXGC0012112 Gymnodimine C32H45NO4 DVXZVCNEGRKLMW-RPGUUIFVSA-N [H][C@@]12C[C@@H](C)[C@@]([H])(O1)\C(C)=C\CCC1=NCCC[C@@]11CCC([C@H]3OC(=O)C(C)=C3)=C(C)[C@]1([H])\C=C(C)\[C@@H](O)CC2 InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8+,20-17+/t21-,24-,26+,27+,28+,30+,32+/m1/s1 5-[(2E)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0?,11.011,1?]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2,5-dihydrofuran-2-one 507.7 11649137 BXGC0012113 (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) C38H34N4O6 OIUNULHHOJRJBI-IAGONARPSA-N OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)=CN3)C=C1 InChI=1S/C38H34N4O6/c43-27-7-1-23(2-8-27)5-15-33(47)39-19-17-25-21-41-29-11-13-31(45)37(35(25)29)38-32(46)14-12-30-36(38)26(22-42-30)18-20-40-34(48)16-6-24-3-9-28(44)10-4-24/h1-16,21-22,41-46H,17-20H2,(H,39,47)(H,40,48)/b15-5+,16-6+ (2E)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}-3-(4-hydroxyphenyl)prop-2-enamide 642.7 11764751 CHEMBL4210833 BXGC0012114 4-[N-(p-Coumaroyl)serotonin-4''-yl]-N-feruloylserotonin C39H36N4O7 ZPNFTINOYMQICL-PWSZKDBUSA-N COC1=C(O)C=CC(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC=C(O)C=C2)=CN3)=C1 InChI=1S/C39H36N4O7/c1-50-33-20-24(4-11-30(33)45)6-15-35(49)41-19-17-26-22-43-29-10-13-32(47)39(37(26)29)38-31(46)12-9-28-36(38)25(21-42-28)16-18-40-34(48)14-5-23-2-7-27(44)8-3-23/h2-15,20-22,42-47H,16-19H2,1H3,(H,40,48)(H,41,49)/b14-5+,15-6+ (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}prop-2-enamide 672.73 10484617 CHEMBL4203940 BXGC0012115 4,4''-bis(N-feruloyl)serotonin C40H38N4O8 URHRFQQPWDNDQE-ACFHMISVSA-N COC1=C(O)C=CC(\C=C\C(=O)NCCC2=CNC3=C2C(=C(O)C=C3)C2=C(O)C=CC3=C2C(CCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CN3)=C1 InChI=1S/C40H38N4O8/c1-51-33-19-23(3-9-29(33)45)5-13-35(49)41-17-15-25-21-43-27-7-11-31(47)39(37(25)27)40-32(48)12-8-28-38(40)26(22-44-28)16-18-42-36(50)14-6-24-4-10-30(46)34(20-24)52-2/h3-14,19-22,43-48H,15-18H2,1-2H3,(H,41,49)(H,42,50)/b13-5+,14-6+ (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}prop-2-enamide 702.75 10484893 CHEMBL4206909 BXGC0012116 Citbismine B C36H34N2O11 VNOSLNLEVFTHKG-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2)C(OC)=C(OC)C=C1 InChI=1S/C36H34N2O11/c1-36(2,44)35-26(24-21(49-35)13-18(40)23-29(24)38(3)28-15(31(23)42)8-10-17(39)33(28)47-6)25-20(46-5)12-16-22(32(25)43)30(41)14-9-11-19(45-4)34(48-7)27(14)37-16/h8-13,26,35,39-40,43-44H,1-7H3,(H,37,41) 2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-9,10-dihydroacridin-9-one 670.66 131753142 BXGC0012117 Citbismine C C37H36N2O11 BDURUBOYNAVRCF-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(OC)C=C1 InChI=1S/C37H36N2O11/c1-37(2,45)36-27(25-22(50-36)14-19(41)24-30(25)39(4)28-15(32(24)43)9-11-18(40)34(28)48-7)26-21(47-6)13-17-23(33(26)44)31(42)16-10-12-20(46-5)35(49-8)29(16)38(17)3/h9-14,27,36,40-41,44-45H,1-8H3 2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-10-methyl-9,10-dihydroacridin-9-one 684.69 85149847 BXGC0012118 Citbismine E C36H34N2O11 CWDCMHOLSPPPAS-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1C1C(OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(OC)=C(O)C=C3)C(C)(C)O)C(=O)C1=C(N2C)C(OC)=C(O)C=C1 InChI=1S/C36H34N2O11/c1-36(2,45)35-26(24-21(49-35)13-19(41)23-29(24)38(4)28-15(31(23)43)9-11-18(40)34(28)48-7)25-20(46-5)12-16-22(32(25)44)30(42)14-8-10-17(39)33(47-6)27(14)37(16)3/h8-13,26,35,39-41,44-45H,1-7H3 2-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1,6-dihydroxy-3,5-dimethoxy-10-methyl-9,10-dihydroacridin-9-one 670.66 131753143 BXGC0012119 Citbismine D C40H38N2O11 YDFOOKXFYDNPMQ-UHFFFAOYSA-N COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C(C(O3)C(C)(C)O)C1=C(O)C3=C(N(C)C4=C(C=CC(O)=C4OC)C3=O)C3=C1OC(C)(C)C=C3)C2=O InChI=1S/C40H38N2O11/c1-39(2)14-13-18-28-27(33(47)17-10-12-19(43)36(50-7)29(17)41(28)5)34(48)26(35(18)53-39)25-24-22(52-38(25)40(3,4)49)15-21(45)23-31(24)42(6)30-16(32(23)46)9-11-20(44)37(30)51-8/h9-15,25,38,43-45,48-49H,1-8H3 12-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one 722.74 131753144 BXGC0012120 Pseudomonine C16H18N4O4 XYEWTJQWOJBDBL-UHFFFAOYSA-N CC1ON(CCC2=CNC=N2)C(=O)C1NC(=O)C1=C(O)C=CC=C1 InChI=1S/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22) 2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide 330.34 177258 BXGC0012121 N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide C18H17NO2 SZEAIHVOVOPANP-OUKQBFOZSA-N CN(\C=C\C1=CC=CC=C1)C(=O)C1OC1C1=CC=CC=C1 InChI=1S/C18H17NO2/c1-19(13-12-14-8-4-2-5-9-14)18(20)17-16(21-17)15-10-6-3-7-11-15/h2-13,16-17H,1H3/b13-12+ N-methyl-3-phenyl-N-[(E)-2-phenylethenyl]oxirane-2-carboxamide 279.33 131753145 BXGC0012122 Laccarin C10H14N2O2 DAMBAJDWLIFTNW-UHFFFAOYSA-N CC1CCNC2=C(C(C)=O)C(=O)NC12 InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,11H,3-4H2,1-2H3,(H,12,14) 3-acetyl-7-methyl-1H,2H,4H,5H,6H,7H,7aH-pyrrolo[3,2-b]pyridin-2-one 194.23 BXGC0012123 11-Methylgerberinol C22H18O6 DVOGDIBWOOVRGI-UHFFFAOYSA-N CC(C1=C(O)C2=C(C)C=CC=C2OC1=O)C1=C(O)C2=C(C)C=CC=C2OC1=O InChI=1S/C22H18O6/c1-10-6-4-8-13-15(10)19(23)17(21(25)27-13)12(3)18-20(24)16-11(2)7-5-9-14(16)28-22(18)26/h4-9,12,23-24H,1-3H3 4-hydroxy-3-[1-(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)ethyl]-5-methyl-2H-chromen-2-one 378.37 101690823 BXGC0012124 Hispolone C12H12O4 QDVIEIMMEUCFMW-IMVLGZNNSA-N CC(=O)\C=C(/O)\C=C/C1=CC(O)=C(O)C=C1 InChI=1S/C12H12O4/c1-8(13)6-10(14)4-2-9-3-5-11(15)12(16)7-9/h2-7,14-16H,1H3/b4-2-,10-6- (3Z,5Z)-6-(3,4-dihydroxyphenyl)-4-hydroxyhexa-3,5-dien-2-one 220.22 131753146 BXGC0012125 Mukolidine C14H11NO2 KSTPFEFAPRYLOZ-UHFFFAOYSA-N COC1=CC=CC2=C1NC1=C2C=C(C=O)C=C1 InChI=1S/C14H11NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-8,15H,1H3 8-methoxy-9H-carbazole-3-carbaldehyde 225.24 53465568 BXGC0012126 Mukoline C14H13NO2 SGZIASPZRSVPDJ-UHFFFAOYSA-N COC1=CC=CC2=C1NC1=C2C=C(CO)C=C1 InChI=1S/C14H13NO2/c1-17-13-4-2-3-10-11-7-9(8-16)5-6-12(11)15-14(10)13/h2-7,15-16H,8H2,1H3 (8-methoxy-9H-carbazol-3-yl)methanol 227.26 53465569 BXGC0012127 Agrocybenine C12H18N2O OTBGQBSPIWKINO-UHFFFAOYSA-N CC1=C2NC(C)(C)CC2=NC(C)(C)C1=O InChI=1S/C12H18N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h14H,6H2,1-5H3 2,2,5,5,7-pentamethyl-1H,2H,3H,5H,6H-pyrrolo[3,2-b]pyridin-6-one 206.28 23278458 CHEMBL4166595 BXGC0012128 Rosmaricine C20H27NO4 NFXKGLBUURRKEA-UHFFFAOYSA-N CC(C)C1=C(O)C(O)=C2C(=C1)C(N)C1OC(=O)C22CCCC(C)(C)C12 InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3 8-amino-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.01,1?.02,?]hexadeca-2,4,6-trien-15-one 345.43 330877 BXGC0012129 (E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol C17H14O3 GXRXAVMCQJHRCM-IWQZZHSRSA-N OC1=CC=C(OC\C=C/C#CC2=CC=C(O)C=C2)C=C1 InChI=1S/C17H14O3/c18-15-7-5-14(6-8-15)4-2-1-3-13-20-17-11-9-16(19)10-12-17/h1,3,5-12,18-19H,13H2/b3-1- 4-{[(2Z)-5-(4-hydroxyphenyl)pent-2-en-4-yn-1-yl]oxy}phenol 266.29 131753147 BXGC0012130 Musanolone E C19H12O4 CFIUGIYVJPSAET-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C2C(=O)C(O)=C(O)C3=CC=CC(C=C1)=C23 InChI=1S/C19H12O4/c20-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(22)19(23)17(14)21/h1-9,20-21,23H 2,3-dihydroxy-9-(4-hydroxyphenyl)-1H-phenalen-1-one 304.3 10733280 BXGC0012131 Musanolone F C20H14O4 GMSAUUARBZSDEJ-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C2C(=O)C(O)=CC3=CC=CC(C=C1)=C23 InChI=1S/C20H14O4/c1-24-17-10-12(6-8-15(17)21)14-7-5-11-3-2-4-13-9-16(22)20(23)19(14)18(11)13/h2-10,21-22H,1H3 2-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-1H-phenalen-1-one 318.32 10734307 BXGC0012132 Musanolone D C20H16O5 IXESIDXHOPLUCB-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C2C(=O)C(O)C(O)C3=CC=CC(C=C1)=C23 InChI=1S/C20H16O5/c1-25-15-9-11(6-8-14(15)21)12-7-5-10-3-2-4-13-16(10)17(12)19(23)20(24)18(13)22/h2-9,18,20-22,24H,1H3 2,3-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-phenalen-1-one 336.34 10830657 BXGC0012133 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside C22H22O10 ICWFJNMXUFYHBV-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(O)C(=O)C2=CC(O)=C(OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C22H22O10/c1-9-16(24)18(26)20(28)22(30-9)32-15-8-14-12(7-13(15)23)17(25)19(27)21(31-14)10-3-5-11(29-2)6-4-10/h3-9,16,18,20,22-24,26-28H,1-2H3 3,6-dihydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 446.4 74977979 BXGC0012134 Kaempferol 3-neohesperidoside 7-(2''-p-coumaroylglucoside) C42H46O22 UDSPVVBVMAWQTL-NYYWCZLTSA-N CC1OC(OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC(=O)\C=C\C5=CC=C(O)C=C5)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C42H46O22/c1-16-28(49)32(53)35(56)40(57-16)64-39-34(55)30(51)25(15-44)61-42(39)63-37-31(52)27-22(47)12-21(13-23(27)59-36(37)18-5-9-20(46)10-6-18)58-41-38(33(54)29(50)24(14-43)60-41)62-26(48)11-4-17-2-7-19(45)8-3-17/h2-13,16,24-25,28-30,32-35,38-4 2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 902.8 131753148 BXGC0012135 Kaempferol 3-neohesperidoside 7-(2''-feruloylglucoside) C43H48O23 XOYKGTADBOSUQR-ONNFQVAWSA-N COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4=O)=C3)OC(CO)C(O)C2O)=C1 InChI=1S/C43H48O23/c1-16-29(50)33(54)36(57)41(59-16)66-40-35(56)31(52)26(15-45)63-43(40)65-38-32(53)28-22(48)12-20(13-24(28)61-37(38)18-5-7-19(46)8-6-18)60-42-39(34(55)30(51)25(14-44)62-42)64-27(49)10-4-17-3-9-21(47)23(11-17)58-2/h3-13,16,25-26,29-31,33-3 2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 932.83 131753149 BXGC0012136 Kaempferol 3-neohesperidoside 7-(2''-p-coumaroyllaminaribioside) C48H56O27 OUYDFTJZSVOQJE-NYYWCZLTSA-N CC1OC(OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)\C=C\C5=CC=C(O)C=C5)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H56O27/c1-17-30(56)35(61)38(64)45(66-17)75-43-37(63)32(58)26(15-50)70-47(43)74-42-34(60)29-23(54)12-22(13-24(29)68-40(42)19-5-9-21(53)10-6-19)67-48-44(72-28(55)11-4-18-2-7-20(52)8-3-18)41(33(59)27(16-51)71-48)73-46-39(65)36(62)31(57)25(14-49)6 2-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4- 1064.94 131753150 BXGC0012137 Chamaemeloside C27H28O14 WWGLAVUKYJELNJ-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32) 3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid 576.5 59492121 BXGC0012138 Deterrol C15H16O UELYVRHCROBZCL-UHFFFAOYSA-N CC(=C)C1=CC2=C(CO)C=CC2=C(C)C=C1 InChI=1S/C15H16O/c1-10(2)12-5-4-11(3)14-7-6-13(9-16)15(14)8-12/h4-8,16H,1,9H2,2-3H3 [4-methyl-7-(prop-1-en-2-yl)azulen-1-yl]methanol 212.29 154186 BXGC0012139 Anthriscinol C11H12O4 LCVLPWQYHIJWCD-UHFFFAOYSA-N COC1=C2OCOC2=CC(=C1)C(O)C=C InChI=1S/C11H12O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h3-5,8,12H,1,6H2,2H3 1-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-en-1-ol 208.21 13250360 BXGC0012140 2-Hydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one C20H14O3 PVZKBQMWQRUUFI-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C2C=C(O)C(=O)C3=CC=CC(C=C1)=C23 InChI=1S/C20H14O3/c1-23-14-8-5-12(6-9-14)15-10-7-13-3-2-4-16-19(13)17(15)11-18(21)20(16)22/h2-11,21H,1H3 2-hydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one 302.32 638391 BXGC0012141 2,3-Dihydro-2,3-dihydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one C20H16O4 GMMBTTCHJJMJKQ-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C2C(O)C(O)C(=O)C3=CC=CC(C=C1)=C23 InChI=1S/C20H16O4/c1-24-13-8-5-11(6-9-13)14-10-7-12-3-2-4-15-16(12)17(14)19(22)20(23)18(15)21/h2-10,19-20,22-23H,1H3 2,3-dihydroxy-4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalen-1-one 320.34 10381323 BXGC0012142 Melilotoside A C35H58O7 SYUYZPNEOBRDLE-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3 2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-3,4,5-triol 590.83 73813305 BXGC0012143 Melilotoside B C41H68O12 AXJVNOOPMFNEHF-UHFFFAOYSA-N CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C41H68O12/c1-36(2)16-22-21-8-9-26-38(4)12-11-28(39(5,20-43)25(38)10-13-41(26,7)40(21,6)15-14-37(22,3)27(45)17-36)52-35-33(29(46)23(44)19-50-35)53-34-32(49)31(48)30(47)24(18-42)51-34/h8,22-35,42-49H,9-20H2,1-7H3 2-[(4,5-dihydroxy-2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 752.97 73834062 BXGC0012144 Melilotoside C C47H78O16 HSIIGHDIPGINSY-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)C(O)C1O InChI=1S/C47H78O16/c1-22-31(52)34(55)36(57)39(59-22)62-38-35(56)33(54)26(19-48)60-41(38)63-37-32(53)25(50)20-58-40(37)61-30-12-13-44(5)27(45(30,6)21-49)11-14-47(8)28(44)10-9-23-24-17-42(2,3)18-29(51)43(24,4)15-16-46(23,47)7/h9,22,24-41,48-57H,10-21H2,1-8H 2-({2-[(4,5-dihydroxy-2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol 899.11 73813306 BXGC0012145 Melilotoside D C52H86O20 MKFBJAPUHISATM-UHFFFAOYSA-N CC1OC(OC2C(OC3C(O)C(O)COC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CC(O)C6(C)CCC54C)C3(C)CO)OC(CO)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C52H86O20/c1-23-33(58)37(62)39(64)44(67-23)72-42-40(70-43-38(63)34(59)26(55)20-65-43)36(61)28(19-53)68-46(42)71-41-35(60)27(56)21-66-45(41)69-32-12-13-49(5)29(50(32,6)22-54)11-14-52(8)30(49)10-9-24-25-17-47(2,3)18-31(57)48(25,4)15-16-51(24,52)7/h 2-({2-[(4,5-dihydroxy-2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}ox 1031.23 73813307 BXGC0012146 1,3,5-Trihydroxy-10-methylacridone C14H11NO4 SGESJKUDNYVWMW-UHFFFAOYSA-N CN1C2=C(C(O)=CC(O)=C2)C(=O)C2=C1C(O)=CC=C2 InChI=1S/C14H11NO4/c1-15-9-5-7(16)6-11(18)12(9)14(19)8-3-2-4-10(17)13(8)15/h2-6,16-18H,1H3 1,3,5-trihydroxy-10-methyl-9,10-dihydroacridin-9-one 257.24 10515286 BXGC0012147 Dihydrocarveol acetate C12H20O2 TUSIZTVSUSBSQI-UHFFFAOYSA-N CC1CCC(CC1OC(C)=O)C(C)=C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3 2-methyl-5-(prop-1-en-2-yl)cyclohexyl acetate 196.29 30248 CHEMBL1730107 BXGC0012148 Isorhamnetin 3-(2G-apiosylrutinoside) C33H40O20 IMRLHOSTHAEDEL-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C33H40O20/c1-11-20(38)23(41)25(43)30(49-11)47-8-18-21(39)24(42)28(53-32-29(44)33(45,9-34)10-48-32)31(51-18)52-27-22(40)19-15(37)6-13(35)7-17(19)50-26(27)12-3-4-14(36)16(5-12)46-2/h3-7,11,18,20-21,23-25,28-32,34-39,41-45H,8-10H2,1-2H3 3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 756.66 44259363 BXGC0012149 Ginsenoside Ia C42H72O14 AVTXSAWPGCSYFO-UHFFFAOYSA-N CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3C(O)CC21C InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3 2-{[2-(8,16-dihydroxy-2,6,6,10,11-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,?.011,1?]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 801.01 76602687 BXGC0012150 2-Methylbenzyl alcohol acetate C10H12O2 BKKDUUVBVHYZFA-UHFFFAOYSA-N CC(=O)OCC1=CC=CC=C1C InChI=1S/C10H12O2/c1-8-5-3-4-6-10(8)7-12-9(2)11/h3-6H,7H2,1-2H3 (2-methylphenyl)methyl acetate 164.2 87085 BXGC0012151 xi-5-Isopropyl-2(5H)-furanone C7H10O2 LWFKYUIZWLTJCA-UHFFFAOYSA-N CC(C)C1OC(=O)C=C1 InChI=1S/C7H10O2/c1-5(2)6-3-4-7(8)9-6/h3-6H,1-2H3 5-(propan-2-yl)-2,5-dihydrofuran-2-one 126.15 558448 BXGC0012152 4-(Methylthio)-2-butanol C5H12OS BQFFCKMCUHRYIN-UHFFFAOYSA-N CSCCC(C)O InChI=1S/C5H12OS/c1-5(6)3-4-7-2/h5-6H,3-4H2,1-2H3 4-(methylsulfanyl)butan-2-ol 120.21 12659797 BXGC0012153 1-Tritriacontanol C33H68O ZERSFCCIRKUIFX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C33H68O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34/h34H,2-33H2,1H3 tritriacontan-1-ol 480.89 156150 BXGC0012154 Tritriacontyl octacosanoate C61H122O2 INEGPTBZICBFNP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3 tritriacontyl octacosanoate 887.62 129685374 BXGC0012155 (Z)-13-Octadecenoic acid C18H34O2 BDLLSHRIFPDGQB-AATRIKPKSA-N CCCC\C=C\CCCCCCCCCCCC(O)=O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5+ (13Z)-octadec-13-enoic acid 282.46 6161490 BXGC0012156 3-Methyl-2-oxopentanoic acid C6H10O3 JVQYSWDUAOAHFM-UHFFFAOYSA-N CCC(C)C(=O)C(O)=O InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) 3-methyl-2-oxopentanoic acid 130.14 47 BXGC0012157 Benzyl formate C8H8O2 UYWQUFXKFGHYNT-UHFFFAOYSA-N O=COCC1=CC=CC=C1 InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 benzyl formate 136.15 7708 DB04569 BXGC0012158 1-Deoxy-D-ribitol C5H12O4 FJGNTEKSQVNVTJ-UHFFFAOYSA-N CC(O)C(O)C(O)CO InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3 pentane-1,2,3,4-tetrol 136.15 270738 BXGC0012159 Pectic acid C18H26O19 LCLHHZYHLXDRQG-MKJFYJHKSA-N O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17-,18-/m0/s1 (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 546.39 5287609 BXGC0012160 D-Pinitol 2-O-alpha-D-Galactopyranosyl C13H24O11 RSYNCMYDVZFZBP-UHFFFAOYSA-N COC1C(O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C13H24O11/c1-22-11-8(19)6(17)7(18)9(20)12(11)24-13-10(21)5(16)4(15)3(2-14)23-13/h3-21H,2H2,1H3 5-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4-tetrol 356.32 74427727 BXGC0012161 4,5-Dihydropiperlonguminine C16H21NO3 CSGDXLXTJVRNEA-GQCTYLIASA-N CC(C)CNC(=O)\C=C\CCC1=CC=C2OCOC2=C1 InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)/b6-4+ (2E)-5-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide 275.34 12682184 CHEMBL270619 BXGC0012162 5''-(4-Hydroxy-(E)-cinnamoyl) alpha-L-arabinofuranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-D-xylopyranoside C24H32O15 UCYLGUASAJXASI-ZZXKWVIFSA-N OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2C(O)COC(OC3COC(O)C(O)C3O)C2O)C1O InChI=1S/C24H32O15/c25-11-4-1-10(2-5-11)3-6-15(27)34-8-13-17(29)19(31)24(38-13)39-21-12(26)7-36-23(20(21)32)37-14-9-35-22(33)18(30)16(14)28/h1-6,12-14,16-26,28-33H,7-9H2/b6-3+ [5-({3,5-dihydroxy-2-[(4,5,6-trihydroxyoxan-3-yl)oxy]oxan-4-yl}oxy)-3,4-dihydroxyoxolan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 560.5 14632958 BXGC0012163 ent-16a-Hydroxy-17-acetoxy-19-kauranal C22H34O4 FCHGRGOUMXZTFS-UHFFFAOYSA-N CC(=O)OCC1(O)CC23CC1CCC2C1(C)CCCC(C)(C=O)C1CC3 InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3 {5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,1?.0?,?]hexadecan-14-yl}methyl acetate 362.5 73753379 BXGC0012164 Gibberellin A97 C20H28O6 DBFXNHHIIKEXPP-UHFFFAOYSA-N CC12CC(O)CC(C)(C1C(C(O)=O)C13CC(=C)C(O)(C1)CCC23)C(O)=O InChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25) 6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,?.03,?]pentadecane-2,4-dicarboxylic acid 364.43 74428114 BXGC0012165 1-Deoxy-D-glucitol C6H14O5 SKCKOFZKJLZSFA-UHFFFAOYSA-N CC(O)C(O)C(O)C(O)CO InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3 hexane-1,2,3,4,5-pentol 166.17 3429 BXGC0012166 Isopentadecane C15H32 KUVMKLCGXIYSNH-UHFFFAOYSA-N CCCCCCCCCCCCC(C)C InChI=1S/C15H32/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h15H,4-14H2,1-3H3 2-methyltetradecane 212.41 15268 BXGC0012167 Bis(2-furanylmethyl) sulfide C10H10O2S UYLKDZXJEKFFHJ-UHFFFAOYSA-N C(SCC1=CC=CO1)C1=CC=CO1 InChI=1S/C10H10O2S/c1-3-9(11-5-1)7-13-8-10-4-2-6-12-10/h1-6H,7-8H2 2-{[(furan-2-ylmethyl)sulfanyl]methyl}furan 194.25 61659 BXGC0012168 Gibberellin A98 C20H26O6 MEKWLWHELUEYHS-UHFFFAOYSA-N CC12CC(O)CC3(COC1=O)C1CCC4(O)CC1(CC4=C)C(C23)C(O)=O InChI=1S/C20H26O6/c1-10-5-18-8-20(10,25)4-3-12(18)19-7-11(21)6-17(2,16(24)26-9-19)14(19)13(18)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23) 5,16-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.01,1?.02,?]octadecane-9-carboxylic acid 362.42 131753151 BXGC0012169 Glycerol 2-(9Z,12Z-octadecadienoate) 1-hexadecanoate 3-O-[alpha-D-galactopyranosyl-(1->6)-beta-D-galactopyranoside] C49H88O15 QZXMUPATKGLZAP-XZBBILGWSA-N CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16, 1-(hexadecanoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl (9E,12E)-octadeca-9,12-dienoate 917.21 131753152 BXGC0012170 (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside C11H22O6 DMALNKYCYUUBGC-UHFFFAOYSA-N CCC(C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C11H22O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h6-15H,3-5H2,1-2H3 2-(hydroxymethyl)-6-(2-methylbutoxy)oxane-3,4,5-triol 250.29 13944077 BXGC0012171 Isopentyl gentiobioside C17H32O11 PPIXDGFHKZNFOD-UHFFFAOYSA-N CC(C)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3 2-(3-methylbutoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 412.43 131753153 BXGC0012172 Isopropyl apiosylglucoside C14H26O10 ADFAUEYXQCOXBX-UHFFFAOYSA-N CC(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C14H26O10/c1-6(2)23-12-10(18)9(17)8(16)7(24-12)3-21-13-11(19)14(20,4-15)5-22-13/h6-13,15-20H,3-5H2,1-2H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(propan-2-yloxy)oxane-3,4,5-triol 354.35 131753154 BXGC0012173 Benzyl O-[arabinofuranosyl-(1->6)-glucoside] C18H26O10 VLAZYPZGDJXPDY-UHFFFAOYSA-N OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C18H26O10/c19-6-10-12(20)15(23)17(27-10)26-8-11-13(21)14(22)16(24)18(28-11)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2 2-(benzyloxy)-6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol 402.39 14682805 BXGC0012174 Benzyl gentiobioside C19H28O11 LLEMMFPELBNINR-UHFFFAOYSA-N OCC1OC(OCC2OC(OCC3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C19H28O11/c20-6-10-12(21)14(23)16(25)19(29-10)28-8-11-13(22)15(24)17(26)18(30-11)27-7-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2 2-{[6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 432.42 4155678 BXGC0012175 Avenanthramide G C16H13NO5 QSUPRDNLJSCNSD-FPYGCLRLSA-N OC(=O)C1=CC=C(O)C=C1NC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-9-12(19)6-7-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+ 4-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid 299.28 12003326 BXGC0012176 Glucopyranosyl anthranilate C13H17NO7 GTQKOJVFDJDUGN-UHFFFAOYSA-N NC1=CC=CC=C1C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-aminobenzoate 299.28 75595895 BXGC0012177 Nb-p-Coumaroyltryptamine C19H18N2O2 CDMGLLBADMBULG-JXMROGBWSA-N OC1=CC=C(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)C=C1 InChI=1S/C19H18N2O2/c22-16-8-5-14(6-9-16)7-10-19(23)20-12-11-15-13-21-18-4-2-1-3-17(15)18/h1-10,13,21-22H,11-12H2,(H,20,23)/b10-7+ (2E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide 306.36 5458878 CHEMBL488849 BXGC0012178 Nb-Feruloyltryptamine C20H20N2O3 LWRQDNUXWLIWDB-VQHVLOKHSA-N COC1=CC(\C=C\C(=O)NCCC2=CNC3=C2C=CC=C3)=CC=C1O InChI=1S/C20H20N2O3/c1-25-19-12-14(6-8-18(19)23)7-9-20(24)21-11-10-15-13-22-17-5-3-2-4-16(15)17/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-7+ (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide 336.38 641764 CHEMBL332182 BXGC0012179 5-De-O-methyltoddanol C15H16O5 LMUSYGSJXWROBU-UHFFFAOYSA-N COC1=CC2=C(C=CC(=O)O2)C(O)=C1CC(O)C(C)=C InChI=1S/C15H16O5/c1-8(2)11(16)6-10-12(19-3)7-13-9(15(10)18)4-5-14(17)20-13/h4-5,7,11,16,18H,1,6H2,2-3H3 5-hydroxy-6-(2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-2H-chromen-2-one 276.28 131753155 BXGC0012180 3-Isomangostin C24H26O6 KJCDBAVVDILRMP-UHFFFAOYSA-N COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CC=C(C)C InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one 410.46 13873655 MKU CHEMBL464119 BXGC0012181 3-Isomangostin hydrate C24H28O7 REZOIULTUMSCRT-UHFFFAOYSA-N COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CCC(C)(C)O InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h10-11,25-26,28H,6-9H2,1-5H3 5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one 428.47 13873658 CHEMBL1789656 BXGC0012182 cis-Goniothalamicin C35H64O7 NBVJDUCRUAUMAA-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCC(O)CCCCCC(O)CC1=CC(C)OC1=O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-14-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3 5-methyl-3-{2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl}-2,5-dihydrofuran-2-one 596.88 357928 CHEMBL2002469 BXGC0012183 cis-Annonacin-10-one C35H62O7 HGGYZUZQVNVDDD-UHFFFAOYSA-N CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(=O)CCCCCC(O)CC1=C(C)COC1=O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-30-27(2)26-41-35(30)40/h29,31-34,37-39H,3-26H2,1-2H3 3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-4-methyl-2,5-dihydrofuran-2-one 594.86 131753156 BXGC0012184 Coriandrone C C13H10O5 KFOFBVHBCDBMPK-UHFFFAOYSA-N COC1=C2C=COC2=CC2=C1C(=O)OC(CO)=C2 InChI=1S/C13H10O5/c1-16-12-9-2-3-17-10(9)5-7-4-8(6-14)18-13(15)11(7)12/h2-5,14H,6H2,1H3 7-(hydroxymethyl)-4-methoxy-5H-furo[2,3-g]isochromen-5-one 246.22 101995280 BXGC0012185 Isosalsolidine C12H13NO2 VBMZFACBWDZUSM-UHFFFAOYSA-N COC1=C(OC)C=C2C(C)=NC=CC2=C1 InChI=1S/C12H13NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h4-7H,1-3H3 6,7-dimethoxy-1-methylisoquinoline 203.24 20725 BXGC0012186 3-Dehydroteasterone C28H46O4 SVBMASFUJDIDJC-UHFFFAOYSA-N CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3 14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadecane-5,8-dione 446.66 14353978 BXGC0012187 Torvoside A C45H76O18 YZMXYCYONPBBDJ-UHFFFAOYSA-N CC(CCC1(O)OC2CC3C4CC(OC5OC(C)C(O)C(OC6OC(C)C(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H76O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-42,46-56H,7-17H2,1-6H3 2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-19-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl)oxy]-6-methyloxane-3,4,5-triol 905.07 131753157 BXGC0012188 Torvoside B C45H76O18 QIFQLOORQYNSPD-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(OC6OCC(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC3(C)C2C1C InChI=1S/C45H76O18/c1-19(17-57-40-37(54)35(52)34(51)30(16-46)61-40)7-12-45(56-6)20(2)31-29(63-45)15-25-23-14-28(26-13-22(47)8-10-43(26,4)24(23)9-11-44(25,31)5)60-42-38(55)39(32(49)21(3)59-42)62-41-36(53)33(50)27(48)18-58-41/h19-42,46-55H,7-18H2,1-6H3 2-{4-[19-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-6-yl]-2-methylbutoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 905.07 131753158 BXGC0012189 Torvoside E C40H66O14 SPXXSSPWDGTYTM-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3 6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-19-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-one 770.94 131753159 BXGC0012190 Torvoside F C45H74O18 MQHCVIYZFLPTOJ-UHFFFAOYSA-N COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC(OC5OC(C)C(O)C(OC6OCC(O)C(O)C6O)C5O)C5CC(=O)CCC5(C)C4CCC3(C)C2C1C InChI=1S/C45H74O18/c1-19(17-57-40-37(54)35(52)34(51)30(16-46)61-40)7-12-45(56-6)20(2)31-29(63-45)15-25-23-14-28(26-13-22(47)8-10-43(26,4)24(23)9-11-44(25,31)5)60-42-38(55)39(32(49)21(3)59-42)62-41-36(53)33(50)27(48)18-58-41/h19-21,23-42,46,48-55H,7-18H2,1 19-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.02,?.0?,?.013,1?]icosan-16-one 903.06 131753160 BXGC0012191 Eremosulphoxinolide A C24H32O7S VIUDBOBKMBZVGZ-DTICODAZSA-N C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2CC2CCC(OC(=O)\C=C\S(C)=O)C(C)C12C InChI=1S/C24H32O7S/c1-7-13(2)22(26)31-21-20-14(3)23(27)30-18(20)12-16-8-9-17(15(4)24(16,21)5)29-19(25)10-11-32(6)28/h7,10-11,15-18,21H,8-9,12H2,1-6H3/b11-10+,13-7+ 6-{[(2E)-3-methanesulfinylprop-2-enoyl]oxy}-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate 464.57 131753161 BXGC0012192 xi-11,12,13-Trinor-7-calamenone C12H14O SQESYXTWWGWCFK-UHFFFAOYSA-N CC1CCC(=O)C2=CC(C)=CC=C12 InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3 4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one 174.24 5316902 BXGC0012193 Quasiprotopanaxatriol C30H50O3 JKPOYAJYRYOGBN-YBFXNURJSA-N CC(C)=CC\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10-11,20-26,31-33H,9,12-17H2,1-8H3/b19-11+ 2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecane-5,8,16-triol 458.72 20780298 BXGC0012194 Ginsenoside Rh4 C36H60O8 OZTXYFOXQFKYRP-RGVLZGJSSA-N CC(C)=CC\C=C(/C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11+ 2-({5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2E)-6-methylhepta-2,5-dien-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecan-8-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 620.86 131753162 BXGC0012195 Piperenol A triacetate C27H26O10 UGMVPWAZGUPKPL-UHFFFAOYSA-N CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)C1OC(C)=O InChI=1S/C27H26O10/c1-16(28)34-22-14-21(15-33-26(31)19-10-6-4-7-11-19)23(35-17(2)29)25(24(22)36-18(3)30)37-27(32)20-12-8-5-9-13-20/h4-14,22-25H,15H2,1-3H3 [3,4,6-tris(acetyloxy)-5-(benzoyloxy)cyclohex-1-en-1-yl]methyl benzoate 510.49 14890279 BXGC0012196 Piperenol C C22H24O10 DNKKICSBPVSNIP-UHFFFAOYSA-N CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C22H24O10/c1-12(23)29-18-10-17(11-28-22(27)16-8-6-5-7-9-16)19(30-13(2)24)21(32-15(4)26)20(18)31-14(3)25/h5-10,18-21H,11H2,1-4H3 [3,4,5,6-tetrakis(acetyloxy)cyclohex-1-en-1-yl]methyl benzoate 448.42 131753163 BXGC0012197 N-Acetyldehydroanonaine C19H15NO3 FNUSCCFSHRMQQM-UHFFFAOYSA-N CC(=O)N1CCC2=CC3=C(OCO3)C3=C2C1=CC1=CC=CC=C31 InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3 1-{3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,12,14,16,18-heptaen-11-yl}ethan-1-one 305.33 5315739 BXGC0012198 N-Methoxycarbonylanonaine C19H17NO4 XBZPCDCYDZGHSV-UHFFFAOYSA-N COC(=O)N1CCC2=CC3=C(OCO3)C3=C2C1CC1=CC=CC=C31 InChI=1S/C19H17NO4/c1-22-19(21)20-7-6-12-9-15-18(24-10-23-15)17-13-5-3-2-4-11(13)8-14(20)16(12)17/h2-5,9,14H,6-8,10H2,1H3 methyl 3,5-dioxa-11-azapentacyclo[10.7.1.02,?.0?,2?.01?,1?]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate 323.34 85249564 BXGC0012199 Simulansine C20H25NO3 HWFNEQJAINFFPD-UHFFFAOYSA-N CC(C)C(O)CCC1(C)OC2=C(C=C1)C(=O)N(C)C1=CC=CC=C21 InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13,17,22H,10,12H2,1-4H3 2-(3-hydroxy-4-methylpentyl)-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one 327.42 5321315 BXGC0012200 N2-Fructopyranosylarginine C12H24N4O7 DLFIWFDONDYZKI-UHFFFAOYSA-N NC(=N)NCCCC(NCC1(O)OCC(O)C(O)C1O)C(O)=O InChI=1S/C12H24N4O7/c13-11(14)15-3-1-2-6(10(20)21)16-5-12(22)9(19)8(18)7(17)4-23-12/h6-9,16-19,22H,1-5H2,(H,20,21)(H4,13,14,15) 5-carbamimidamido-2-{[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]amino}pentanoic acid 336.34 75046985 BXGC0012201 N2-Maltulosylarginine C18H34N4O12 ZAZHPBXBNGWCDV-UHFFFAOYSA-N NC(=N)NCCCC(NCC1(O)OCC(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)=O InChI=1S/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)11(25)9(5-32-18)34-16-13(27)12(26)10(24)8(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21) 5-carbamimidamido-2-{[(2,3,4-trihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl]amino}pentanoic acid 498.48 75046984 BXGC0012202 2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine C19H18N2O2 HDGSSKSUEFFBRK-UHFFFAOYSA-N COC1=C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)=N1 InChI=1S/C19H18N2O2/c1-23-19-17(13-15-10-6-3-7-11-15)20-18(22)16(21-19)12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,20,22) 3,6-dibenzyl-5-methoxy-1,2-dihydropyrazin-2-one 306.36 10494866 BXGC0012203 7-Hydroxy-3,4',8-trimethoxyflavone C18H16O6 JMDFEVHVJUQIKK-UHFFFAOYSA-N COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(O)C=C2 InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)15-18(23-3)14(20)12-8-9-13(19)17(22-2)16(12)24-15/h4-9,19H,1-3H3 7-hydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one 328.32 10592359 BXGC0012204 (1R,2R,4R)-1,8-Epoxy-p-menthane-2,4-diol C10H18O3 PEWQMISWINPIPZ-UHFFFAOYSA-N CC1(C)OC2(C)CCC1(O)CC2O InChI=1S/C10H18O3/c1-8(2)10(12)5-4-9(3,13-8)7(11)6-10/h7,11-12H,4-6H2,1-3H3 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-4,6-diol 186.25 188642 BXGC0012205 Foeniculoside VII C16H28O8 IQQCVQGVRVNZLT-UHFFFAOYSA-N CC1(C)OC2(C)CCC1(CC2O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C16H28O8/c1-14(2)16(5-4-15(3,24-14)9(18)6-16)23-13-12(21)11(20)10(19)8(7-17)22-13/h8-13,17-21H,4-7H2,1-3H3 2-({6-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol 348.39 73657191 BXGC0012206 Oleoside 11-methyl ester C17H24O11 XSCVKBFEPYGZSL-CLTKARDFSA-N COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C/C)C1CC(O)=O InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3- 2-[(3Z)-3-ethylidene-5-(methoxycarbonyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid 404.37 131753164 BXGC0012207 3b,8a-Dihydroxy-6b-methoxy-7(11)-eremophilen-12,8-olide C16H24O5 PVRCOBIICILOMH-UHFFFAOYSA-N COC1C2=C(C)C(=O)OC2(O)CC2CCC(O)C(C)C12C InChI=1S/C16H24O5/c1-8-12-13(20-4)15(3)9(2)11(17)6-5-10(15)7-16(12,19)21-14(8)18/h9-11,13,17,19H,5-7H2,1-4H3 6,9a-dihydroxy-4-methoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one 296.36 85265509 BXGC0012208 Foeniculoside I C48H42O14 SZKVNSODIJRAET-DAFODLJHSA-N OCC1OC(OC2=CC(=CC(O)=C2)C2C(OC3=CC(O)=CC(C4C(OC5=C4C(\C=C\C4=CC=C(O)C=C4)=CC(O)=C5)C4=CC=C(O)C=C4)=C23)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C48H42O14/c49-22-38-43(56)44(57)45(58)48(62-38)59-34-17-27(16-31(53)18-34)40-41-35(19-33(55)21-37(41)61-46(40)24-5-11-29(51)12-6-24)42-39-26(4-1-23-2-9-28(50)10-3-23)15-32(54)20-36(39)60-47(42)25-7-13-30(52)14-8-25/h1-21,38,40,42-58H,22H2/b4-1+ 2-(3-hydroxy-5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 842.84 131753166 BXGC0012209 Foeniculoside III C54H52O19 VAKPECSFQPSYGO-DAFODLJHSA-N OCC1OC(OC2=CC3=C(C(C(O3)C3=CC=C(O)C=C3)C3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3)C(=C2)C2C(OC3=C2C(\C=C\C2=CC=C(O)C=C2)=CC(O)=C3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(16-32(60)18-34)42-43-36(20-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(43)71-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)15-33(61)19-37(41)70-52(44)26-7-13-31(59)14- 2-({4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl}oxy)-6-(hydroxymethyl)oxane-3 1004.98 131753167 BXGC0012210 Butyl heptanoate C11H22O2 YPQSPODHFDGVAC-UHFFFAOYSA-N CCCCCCC(=O)OCCCC InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3 butyl heptanoate 186.29 21596 BXGC0012211 D-1,5-Anhydrofructose C6H10O5 OCLOLUFOLJIQDC-UHFFFAOYSA-N OCC1OCC(=O)C(O)C1O InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2 4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one 162.14 14299935 BXGC0012212 4-(Methylthio)-1-butanol C5H12OS JNTVUHZXIJFHAU-UHFFFAOYSA-N CSCCCCO InChI=1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3 4-(methylsulfanyl)butan-1-ol 120.21 519793 CHEMBL117865 BXGC0012213 2-Methyl-5-(methylthio)furan C6H8OS RESBOJMQOGJOMW-UHFFFAOYSA-N CSC1=CC=C(C)O1 InChI=1S/C6H8OS/c1-5-3-4-6(7-5)8-2/h3-4H,1-2H3 2-methyl-5-(methylsulfanyl)furan 128.19 61657 BXGC0012214 Propylpyrazine C7H10N2 DJLLTFRHLPVCEL-UHFFFAOYSA-N CCCC1=CN=CC=N1 InChI=1S/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3 2-propylpyrazine 122.17 87466 BXGC0012215 Isokessane C15H26O QRVMFXFSGYDNJI-UHFFFAOYSA-N CC1CCC2C1CC1CCC2(C)OC1(C)C InChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecane 222.37 527491 BXGC0012216 beta-Cadinene C15H24 USDOQCCMRDNVAH-UHFFFAOYSA-N CC(C)C1CC=C(C)C2CC=C(C)CC12 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene 204.36 521380 BXGC0012217 3b,6a-Dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside] C24H40O12 FCEJNLVNFSUDTK-AATRIKPKSA-N [H]\C(C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)=C(\[H])C1(O)C(C)=CC(O)CC1(C)C InChI=1S/C24H40O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13-21,25-32H,8-11H2,1-4H3/b6-5+ 2-{[(3E)-4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]oxy}-6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol 520.57 131801688 BXGC0012218 7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-glucoside C19H34O8 PKDTXFWHZWYNAH-UHFFFAOYSA-N CC(CCC1(O)C(C)=CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11-17,20-25H,5-6,8-9H2,1-4H3 2-{[4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 390.47 85161713 BXGC0012219 7,8-Dihydro-3b,6a-dihydroxy-alpha-ionol 9-[apiosyl-(1->6)-glucoside] C24H42O12 JYBWSFINAXRKBZ-UHFFFAOYSA-N CC(CCC1(O)C(C)=CC(O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C24H42O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h7,13-21,25-32H,5-6,8-11H2,1-4H3 2-{[4-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]oxy}-6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-3,4,5-triol 522.59 85253057 BXGC0012220 4-Megastigmene-6a,9R-diol 9-[apiosyl-(1->6)-glucoside] C24H42O11 QWCOEYNCDIXGMI-UHFFFAOYSA-N CC(CCC1(O)C(C)=CCCC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C24H42O11/c1-13-6-5-8-22(3,4)24(13,31)9-7-14(2)34-20-18(28)17(27)16(26)15(35-20)10-32-21-19(29)23(30,11-25)12-33-21/h6,14-21,25-31H,5,7-12H2,1-4H3 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(1-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol 506.59 85227631 BXGC0012221 Cucurbitachrome 1 C40H56O4 YMNKXGQZDVGTFM-OMSIYMKDSA-N C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1 InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(43-40)27-39(40,10)42)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)25-38(35,9)44-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol 600.87 131753168 BXGC0012222 Sapidolide A C14H18O5 OZRZMHKATMSFPV-UHFFFAOYSA-N CC12C3CCC1(O)C1C(C=C)C(OC1=O)C2(O)OC3 InChI=1S/C14H18O5/c1-3-8-9-11(15)19-10(8)14(17)12(2)7(6-18-14)4-5-13(9,12)16/h3,7-10,16-17H,1,4-6H2,2H3 13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.1?,11.0?,12]tridecan-9-one 266.29 85214158 BXGC0012223 Setariol C27H42O3 LHQZNTIWWWUEJH-UHFFFAOYSA-N CC(CO)CCCC(=C)C1CCC2(O)C3=CCC4CC(O)CCC44CC34CCC12C InChI=1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3 15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.01,3.03,?.012,1?]octadec-10-ene-6,12-diol 414.62 131753169 BXGC0012224 3-Hydroxy-p-mentha-1,8-dien-7-al C10H14O2 CGYLWHVYZDSTDR-UHFFFAOYSA-N CC(=C)C1CCC(C=O)=CC1O InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3 3-hydroxy-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde 166.22 85247137 BXGC0012225 (4Z,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one C21H30O3 ORVROQPLYIDWBD-QXJXSTHZSA-N CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)\C2=C/C)C1=C InChI=1S/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8+ (1Z)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate 330.46 13919187 BXGC0012226 2,6,10-Trimethyldodecanoic acid C15H30O2 QSRPPMDQXUXZAD-UHFFFAOYSA-N CCC(C)CCCC(C)CCCC(C)C(O)=O InChI=1S/C15H30O2/c1-5-12(2)8-6-9-13(3)10-7-11-14(4)15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17) 2,6,10-trimethyldodecanoic acid 242.4 15765185 BXGC0012227 alpha-Kessyl alcohol C15H26O2 ZADVMZUKWWMSLQ-UHFFFAOYSA-N CC1CC(O)C2C1CC1CCC2(C)OC1(C)C InChI=1S/C15H26O2/c1-9-7-12(16)13-11(9)8-10-5-6-15(13,4)17-14(10,2)3/h9-13,16H,5-8H2,1-4H3 1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecan-3-ol 238.37 318771 BXGC0012228 Vitamin D C27H44O QYSXJUFSXHHAJI-YRZJJWOYSA-N [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C)[C@H](C)CCCC(C)C InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol 384.64 5280795 DB00169 50030475 CHEMBL1042 BXGC0012229 beta-Sitosterol 3-O-beta-D-Glucuronopyranoside C35H58O7 REARGUUVUPUXPW-UHFFFAOYSA-N CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O)C(C)C InChI=1S/C35H58O7/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(14-16-34(22,5)27(24)15-17-35(25,26)6)41-33-30(38)28(36)29(37)31(42-33)32(39)40/h10,19-21,23-31,33,36-38H,7-9,11-18H2,1-6H3,(H,39,40) 6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 590.83 4447509 BXGC0012230 Isorhamnetin 3-O-b-D-glucopyranoside C22H22O12 CQLRUIIRRZYHHS-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 478.4 13245586 BXGC0012231 Apigenin 7-glucuronide C21H18O11 JBFOLLJCGUCDQP-UHFFFAOYSA-N OC1C(O)C(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)OC(C1O)C(O)=O InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29) 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 446.36 5387370 CHEMBL1980748 BXGC0012232 Quercetin 3-sulfate C15H10O10S DNAYVNOVGHZZLH-UHFFFAOYSA-N OC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23) [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid 382.3 5280362 CHEMBL1207957 BXGC0012233 4-Hydroxybenzoic acid glucoside C13H16O8 XSSDYIMYZONMBL-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C(O)=O)C(O)C(O)C1O InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19) 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid 300.26 3320872 BXGC0012234 Luteolin 7-(6''-apiosylglucoside) C26H28O15 CNKAEXQTIMWDBP-UHFFFAOYSA-N OCC1(O)COC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C1O InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-18-20(32)21(33)22(34)24(41-18)39-11-4-14(30)19-15(31)6-16(40-17(19)5-11)10-1-2-12(28)13(29)3-10/h1-6,18,20-25,27-30,32-36H,7-9H2 7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one 580.49 59383825 BXGC0012235 Vitexin 2''-rhamnoside C27H30O14 LYGPBZVKGHHTIE-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2C2=C3OC(=CC(=O)C3=C(O)C=C2O)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 578.52 5874704 BXGC0012236 Quercetin 3-alpha-D-galactoside C21H20O12 OVSQVDMCBVZWGM-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 464.38 5378597 CHEMBL33027 BXGC0012237 Capsicoside C1 C44H72O18 VWAWMGXCAPZVKB-UHFFFAOYSA-N CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C44H72O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-40-35(53)33(51)37(29(15-46)59-40)60-41-36(54)38(32(50)28(14-45)58-41)61-39-34(52)31(49)25(48)17-55-39/h18-41,45-54H,5-17H2,1-4H3 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,?.0?,?.013,1?]icosane]-15'-oloxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol 889.03 BXGC0012238 b-Cryptoxanthin palmitate C56H86O2 YAOOAGLXXPOKMH-UTEGAOKCSA-N CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)C1 InChI=1S/C56H86O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h25-28,30-35,38-41,51H,12-24,29,36-37,42-44H2,1-11H3/b26-25+,32-2 3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl hexadecanoate 791.28 BXGC0012239 1,10-Epoxy-3,8-dihydroxy-4,11(13)-germacradien-12,6-olide C15H20O5 SCDDMRZFVFJIRF-DAXSKMNVSA-N C\C1=C\C2OC(=O)C(=C)C2C(O)CC2(C)OC2CC1O InChI=1S/C15H20O5/c1-7-4-11-13(8(2)14(18)19-11)10(17)6-15(3)12(20-15)5-9(7)16/h4,9-13,16-17H,2,5-6H2,1,3H3/b7-4- (9Z)-2,8-dihydroxy-4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.0?,?]tetradec-9-en-13-one 280.32 BXGC0012240 2'-(4-Hydroxyphenylacetyl)-6'-(4-hydroxy-3-methylbutanoyl)-phloroacetophenone 4'-[rhamnosyl-(1->2)-glucoside] C33H42O17 RODXFUFBAAPLPY-UHFFFAOYSA-N CC(CO)CC(=O)OC1=CC(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)=CC(OC(=O)CC2=CC=C(O)C=C2)=C1C(C)=O InChI=1S/C33H42O17/c1-14(12-34)8-23(38)47-20-10-19(11-21(25(20)15(2)36)48-24(39)9-17-4-6-18(37)7-5-17)46-33-31(29(43)27(41)22(13-35)49-33)50-32-30(44)28(42)26(40)16(3)45-32/h4-7,10-11,14,16,22,26-35,37,40-44H,8-9,12-13H2,1-3H3 2-acetyl-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-{[2-(4-hydroxyphenyl)acetyl]oxy}phenyl 4-hydroxy-3-methylbutanoate 710.68 BXGC0012241 Daphnetin glucoside C15H16O9 MMPBHSBVPREJQC-UHFFFAOYSA-N OCC1OC(OC2=C3OC(=O)C=CC3=CC=C2O)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2 7-hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 340.28 BXGC0012242 Apigenin 5-glucoside C21H20O10 ZFPMFULXUJZHFG-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2 7-hydroxy-2-(4-hydroxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 432.38 14730805 BXGC0012243 Ukonan D C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N CC(=O)NC1=CC=C(O)C=C1 InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) N-(4-hydroxyphenyl)acetamide 151.16 1983 DB00316 TYL 26197 CHEMBL112 BXGC0012244 Maslinic acid methyl ester C31H50O4 OTDUGESKRJHFHR-UHFFFAOYSA-N COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2 InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3 methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 486.73 609113 BXGC0012245 (+)-beta-Fenchyl acetate C12H20O2 JUWUWIGZUVEFQB-HOSYDEDBSA-N CC(=O)O[C@H]1[C@]2(C)CC[C@@H](C2)C1(C)C InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1 (1R,2S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate 196.29 7530874 BXGC0012246 (E)-Zeatin glucoside C16H23N5O6 UUPDCCPAOMDMPT-KRXBUXKQSA-N C\C(COC1OC(CO)C(O)C(O)C1O)=C/CNC1=NC=NC2=C1N=CN2 InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+ 2-(hydroxymethyl)-6-{[(2E)-2-methyl-4-[(9H-purin-6-yl)amino]but-2-en-1-yl]oxy}oxane-3,4,5-triol 381.38 BXGC0012247 Kaurenoic acid C20H30O2 NIKHGUQULKYIGE-UHFFFAOYSA-N CC12CCCC(C)(C1CCC13CC(CCC21)C(=C)C3)C(O)=O InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22) 5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,1?.0?,?]hexadecane-5-carboxylic acid 302.45 433869 CHEMBL1968150 BXGC0012248 (3b,5a,24(28)E)-Stigmasta-7,24(28)-dien-3-ol C29H48O MCWVPSBQQXUCTB-YXSASFKJSA-N C\C=C(\CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7- 2,15-dimethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadec-9-en-5-ol 412.69 23527401 BXGC0012249 Lutein 5,6-epoxide C40H56O3 DYUUPIKEWLHQGQ-FJOIUHRLSA-N C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35- (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 584.89 5281244 BXGC0012250 19-Trachylobanoic acid C20H30O2 FLGAFUAMEXILLB-UHFFFAOYSA-N CC12CC34CC1C2CC3C1(C)CCCC(C)(C1CC4)C(O)=O InChI=1S/C20H30O2/c1-17-6-4-7-18(2,16(21)22)14(17)5-8-20-10-13-12(9-15(17)20)19(13,3)11-20/h12-15H,4-11H2,1-3H3,(H,21,22) 5,9,13-trimethylpentacyclo[11.2.1.01,1?.0?,?.012,1?]hexadecane-5-carboxylic acid 302.45 14262763 BXGC0012251 Vitexin 7-rutinoside C33H40O19 HGBXMQQIDYBMQP-UHFFFAOYSA-N CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3C3OC(CO)C(O)C(O)C3O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O19/c1-10-21(38)24(41)28(45)32(48-10)47-9-18-23(40)26(43)29(46)33(52-18)51-16-7-14(37)19-13(36)6-15(11-2-4-12(35)5-3-11)49-30(19)20(16)31-27(44)25(42)22(39)17(8-34)50-31/h2-7,10,17-18,21-29,31-35,37-46H,8-9H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one 740.66 BXGC0012252 Pelargonidin 3-rutinoside C27H31O14 IFYOHQQBIKDHFT-ASZXTAQUSA-O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 579.53 443917 BXGC0012253 Patuletin 7-glucoside C22H22O13 AFCDXKGLUDDXCK-UHFFFAOYSA-N COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC=C(O)C(O)=C2)C=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 494.4 BXGC0012254 Hydroxytyrosol 4'-O-glucoside C14H20O8 JVOQYXVFJHETKK-UHFFFAOYSA-N OCCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C=C1 InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2 2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 316.3 BXGC0012255 delta-Maslinic acid methyl ester C31H50O4 WUGPMNNYJCMJOJ-UHFFFAOYSA-N COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CC(O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2 InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h21-24,32-33H,9-18H2,1-8H3 methyl 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate 486.73 BXGC0012256 Chrysoeriol 7-glucuronide C22H20O12 VLYLVFHVHHGXHX-UHFFFAOYSA-N COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30) 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid 476.39 BXGC0012257 Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-b-D-glucopyranoside C33H41O20 BJOPHLFZGFZTLP-UHFFFAOYSA-O OCC1OC(OC2C(OC3=CC4=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C=C4[O+]=C3C3=CC=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1?f?-chromen-1-ylium 757.67 BXGC0012258 Luteolin 7-xyloside C20H18O10 DKVCLOWHUOSJGW-UHFFFAOYSA-N OC1COC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)C(O)C1O InChI=1S/C20H18O10/c21-10-2-1-8(3-11(10)22)15-6-13(24)17-12(23)4-9(5-16(17)30-15)29-20-19(27)18(26)14(25)7-28-20/h1-6,14,18-23,25-27H,7H2 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 418.35 BXGC0012259 Stigmasteryl stearate C47H82O2 OCCJRXYEZCKHHI-OCEACIFDSA-N CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h25-27,36-38,40-44H,8-24,28-35H2,1-7H3/b26-25+ 14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl octadecanoate 679.15 BXGC0012260 9,10,11-Trihydroxyumbelliprenin C24H32O6 PWGFIVDGCMQGCD-CCMQFXHASA-N C\C(CC\C=C(\C)CC(O)C(O)C(C)(C)O)=C/COC1=CC=C2C=CC(=O)OC2=C1 InChI=1S/C24H32O6/c1-16(6-5-7-17(2)14-20(25)23(27)24(3,4)28)12-13-29-19-10-8-18-9-11-22(26)30-21(18)15-19/h7-12,15,20,23,25,27-28H,5-6,13-14H2,1-4H3/b16-12+,17-7- 7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2H-chromen-2-one 416.51 BXGC0012261 2,3-Hexahydroxydiphenoylglucopyranose C20H18O14 GEAGRKQCZVLNAU-UHFFFAOYSA-N OCC1OC(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.0^{2,7}.0^{10,15}]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione 482.35 492390 BXGC0012262 3,6-Hexahydroxydiphenoylglucose C20H18O14 ZPGCONCPIPNNOE-UHFFFAOYSA-N OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC(C1O)C2O InChI=1S/C20H18O14/c21-6-1-4-9(14(26)11(6)23)10-5(2-7(22)12(24)15(10)27)19(30)34-17-13(25)8(3-32-18(4)29)33-20(31)16(17)28/h1-2,8,13,16-17,20-28,31H,3H2 6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-4,6,8,10,12,14-hexaene-3,16-dione 482.35 14284670 BXGC0012263 Coumarinic acid C9H8O3 PMOWTIHVNWZYFI-WAYWQWQTSA-N OC(=O)\C=C/C1=CC=CC=C1O InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5- (2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid 164.16 5280841 BXGC0012264 Caffeoylcalleryanin C22H24O11 VTHLSAOVZTYBRV-ZZXKWVIFSA-N OCC1OC(OC2=CC=C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C=C2O)C(O)C(O)C1O InChI=1S/C22H24O11/c23-9-17-19(28)20(29)21(30)22(33-17)32-16-5-2-12(8-15(16)26)10-31-18(27)6-3-11-1-4-13(24)14(25)7-11/h1-8,17,19-26,28-30H,9-10H2/b6-3+ (3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 464.42 BXGC0012265 Emodin 1-glucoside C21H20O10 ZXXFEBMBNPRRSI-UHFFFAOYSA-N CC1=CC2=C(C(=O)C3=C(C=C(O)C=C3O)C2=O)C(OC2OC(CO)C(O)C(O)C2O)=C1 InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 1,3-dihydroxy-6-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 432.38 13084799 BXGC0012266 Emodin 8-glucoside C21H20O10 HSWIRQIYASIOBE-UHFFFAOYSA-N CC1=CC(O)=C2C(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)C(=O)C2=C1 InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 1,6-dihydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 432.38 318730 BXGC0012267 Physcion 8-glucoside C22H22O10 WLXGUTUUWXVZNM-UHFFFAOYSA-N COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1OC1OC(CO)C(O)C(O)C1O)C2=O InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3 1-hydroxy-3-methoxy-6-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 446.4 13084798 BXGC0012268 Delphinidin 3-rhamnoside C21H21O11 JDZRKJMABULBJY-UHFFFAOYSA-O CC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O11/c1-7-16(26)18(28)19(29)21(30-7)32-15-6-10-11(23)4-9(22)5-14(10)31-20(15)8-2-12(24)17(27)13(25)3-8/h2-7,16,18-19,21,26,28-29H,1H3,(H4-,22,23,24,25,27)/p+1 5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1?f?-chromen-1-ylium 449.38 BXGC0012269 Phytuberol C15H24O3 ZOEXGOVAOFIZLY-UHFFFAOYSA-N CC(C)(O)C1CCC2(C)COC3(C)C=COC23C1 InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3 2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.01,?]dodec-3-en-11-yl}propan-2-ol 252.35 15601425 BXGC0012270 Campesterol glucoside C34H58O6 FWNZEKQVBDXWKA-UHFFFAOYSA-N CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3 2-{[14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,?.011,1?]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 562.82 12895785 BXGC0012271 Luteolin 7-gentiobioside C27H30O16 LDTDRTSKWGQBAA-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one 610.52 BXGC0012272 7-Epijasmonic acid C12H18O3 ZNJFBWYDHIGLCU-QKMQQOOLSA-N CC\C=C/C[C@H]1[C@@H](CC(O)=O)CCC1=O InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1 2-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]acetic acid 210.27 7251183 BXGC0012273 3-Oxo-alpha-ionol C13H20O2 MDCGEAGEQVMWPE-AATRIKPKSA-N CC(O)\C=C\C1C(C)=CC(=O)CC1(C)C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+ 4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one 208.3 5370052 BXGC0012274 5-Megastigmen-7-yne-3,9-diol C13H20O2 PJYBCOAMCYWPHQ-UHFFFAOYSA-N CC(O)C#CC1=C(C)CC(O)CC1(C)C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3 4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol 208.3 3015541 BXGC0012275 N-gamma-Glutamylcysteine C8H14N2O5S RITKHVBHSGLULN-UHFFFAOYSA-N NC(CCC(O)=NC(CS)C(O)=O)C(O)=O InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15) 2-amino-4-[(1-carboxy-2-sulfanylethyl)-C-hydroxycarbonimidoyl]butanoic acid 250.27 842 BXGC0012276 11b,13-Dihydrolactucin C16H20O5 AVVAXORRBBPMQM-YRRGMINMSA-N [H][C@]12OC(=O)[C@H](C)[C@]1([H])[C@H](O)CC(C)=C1C(=O)C=C(CO)[C@]21C InChI=1S/C16H20O5/c1-7-4-10(18)12-8(2)15(20)21-14(12)16(3)9(6-17)5-11(19)13(7)16/h5,8,10,12,14,17-18H,4,6H2,1-3H3/t8-,10-,12-,14+,16+/m1/s1 (3R,3aR,4R,9aS,9bS)-4-hydroxy-9-(hydroxymethyl)-3,6,9a-trimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 292.33 BXGC0012277 11b,13-Dihydrolactucopicrin C23H24O7 ICJJPTZLMALYBH-UHFFFAOYSA-N CC1C2C(OC1=O)C1C(CO)=CC(=O)C1=C(C)CC2OC(=O)CC1=CC=C(O)C=C1 InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3 9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate 412.43 BXGC0012278 Apigenin 7-arabinoside C20H18O9 ASMYXLDPYBVDFS-UHFFFAOYSA-N OC1COC(OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)C(O)C1O InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)15-7-13(23)17-12(22)5-11(6-16(17)29-15)28-20-19(26)18(25)14(24)8-27-20/h1-7,14,18-22,24-26H,8H2 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one 402.35 BXGC0012279 8'-Apo-b-caroten-8'-ol C30H42O YKSARTKNUYWHKA-IPIGPKAOSA-N C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17-,27-18+ (2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol 418.65 BXGC0012280 Gallic acid 4-glucoside C13H16O10 YPSNWSNUXIIKHO-YANYRWCTSA-N [H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1 3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid 332.26 10088114 BXGC0012281 1,7,9-Heptadecatriene-11,13,15-triyne C17H18 LEQCZKIMKYGCIQ-TZSXFDEBSA-N CC#CC#CC#C\C=C\C=C\CCCCC=C InChI=1S/C17H18/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,5,7,9,11H2,2H3/b15-13+,17-16+ (7E,9E)-heptadeca-1,7,9-trien-11,13,15-triyne 222.32 14409592 BXGC0012282 Delphinidin 3-(6"-acetylgalactoside) C23H23O13 QPXIWIXIRHZIMM-UHFFFAOYSA-O CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1 3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 507.42 BXGC0012283 Delphinidin 3-glucosylglucoside C27H31O17 WIIMVXRNTVGXEQ-LCENJUANSA-O OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-28,34-39H,6-7H2,(H4-,29,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-, 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 627.52 5316496 BXGC0012284 Gallocatechin 3-gallate C22H18O11 WMBWREPUVVBILR-GHTZIAJQSA-N OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1 (2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate 458.37 5276890 CHEMBL126079 BXGC0012285 Naringenin 4'-glucoside C21H22O10 KSDSYIXRWHRPMN-UHFFFAOYSA-N OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-6,14,16,18-24,26-28H,7-8H2 5,7-dihydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-dihydro-2H-1-benzopyran-4-one 434.4 470791 BXGC0012286 6-Hydroxyluteolin 7-rhamnoside C21H20O11 WBSLGYBCKVSSQR-UHFFFAOYSA-N CC1OC(OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O InChI=1S/C21H20O11/c1-7-16(25)19(28)20(29)21(30-7)32-14-6-13-15(18(27)17(14)26)11(24)5-12(31-13)8-2-3-9(22)10(23)4-8/h2-7,16,19-23,25-29H,1H3 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one 448.38 BXGC0012287 Rhoifolin 4-glucoside C33H40O19 PTKZEWKSNFRXLZ-UHFFFAOYSA-N CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3 7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one 740.66 BXGC0012288 Myricetin 3-arabinofuranoside C20H18O12 OXJKSVCEIOYZQL-UHFFFAOYSA-N OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 450.35 14524429 BXGC0012289 3,4',5,6,7,8-Hexahydroxyflavone C15H10O8 WZIBNDUAQVRELQ-UHFFFAOYSA-N OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C(O)=C2O InChI=1S/C15H10O8/c16-6-3-1-5(2-4-6)14-12(21)9(18)7-8(17)10(19)11(20)13(22)15(7)23-14/h1-4,16-17,19-22H 3,5,6,7,8-pentahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 318.24 12133005 BXGC0012290 Orientin 7-glucoside C27H30O16 SPAHGZOYBCREJA-UHFFFAOYSA-N OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C27H30O16/c28-6-15-19(34)21(36)23(38)26(41-15)18-14(42-27-24(39)22(37)20(35)16(7-29)43-27)5-12(33)17-11(32)4-13(40-25(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-24,26-31,33-39H,6-7H2 2-(3,4-dihydroxyphenyl)-5-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 610.52 BXGC0012291 25-Hydroxycholecalciferol C27H44O2 JWUBBDSIWDLEOM-DTOXIADCSA-N C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol 400.64 5283731 DB00146 VDY CHEMBL1040 BXGC0012292 Creatinine C4H7N3O DDRJAANPRJIHGJ-UHFFFAOYSA-N CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) 2-imino-1-methylimidazolidin-4-one 113.12 588 CHEMBL65567 BXGC0012293 (??)-Limonene diepoxide C10H16O2 RBHIUNHSNSQJNG-UHFFFAOYSA-N CC1(CO1)C1CCC2(C)OC2C1 InChI=1S/C10H16O2/c1-9-4-3-7(5-8(9)12-9)10(2)6-11-10/h7-8H,3-6H2,1-2H3 1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane 168.23 232703 CHEMBL1880461 BXGC0012294 (??)-Isomenthol C10H20O NOOLISFMXDJSKH-LPEHRKFASA-N CC(C)[C@@H]1CC[C@H](C)C[C@H]1O InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10+/m0/s1 (1R,2S,5S)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol 156.27 6432468 BXGC0012295 (??)-trans-Nerolidol C13H22O JIFKIUVSUFVKTE-ZRDIBKRKSA-N C\C(CCC=C)=C/CCC(C)(O)C=C InChI=1S/C13H22O/c1-5-7-9-12(3)10-8-11-13(4,14)6-2/h5-6,10,14H,1-2,7-9,11H2,3-4H3/b12-10+ (6E)-3,7-dimethylundeca-1,6,10-trien-3-ol 194.31 BXGC0012296 Dihydromyricetin 3-rhamnoside C21H22O12 QMGYCEQXKDMHDB-UHFFFAOYSA-N CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3 5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 466.39 3754658 BXGC0012297 (7E)-4-Deoxy-2,3-dihydromycosinol C13H12O2 WTRXKCNFPMTAJV-KPKJPENVSA-N CC#CC#C\C=C1\OC2(CCCO2)C=C1 InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+ (2E)-2-(hexa-2,4-diyn-1-ylidene)-1,6-dioxaspiro[4.4]non-3-ene 200.23 5352496 BXGC0012298 (+)-Dihydrocarveol C10H18O KRCZYMFUWVJCLI-GUBZILKMSA-N C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1 (1S,2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 89755 BXGC0012299 Protocatechuic acid 4-glucoside C13H16O9 HFFREILXLCWCQH-UHFFFAOYSA-N OCC1OC(OC2=C(O)C=C(C=C2)C(O)=O)C(O)C(O)C1O InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(12(19)20)3-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20) 3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid 316.26 BXGC0012300 3-Thujanone C10H16O USMNOWBWPHYOEA-UHFFFAOYSA-N CC(C)C12CC1C(C)C(=O)C2 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one 152.24 11027 BXGC0012301 5alpha-Cholestane C27H48 XIIAYQZJNBULGD-XWLABEFZSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21-,22+,23-,24+,25+,26+,27-/m1/s1 (1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecane 372.67 2723895 CHEMBL3138638 BXGC0012302 5beta-Cholestane C27H48 XIIAYQZJNBULGD-CJPSHIORSA-N [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 (1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,?.011,1?]heptadecane 372.67 5283630 BXGC0012303 (+)-Neoisopulegol C10H18O ZYTMANIQRDEHIO-UTLUCORTSA-N C[C@@H]1CC[C@H]([C@@H](O)C1)C(C)=C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 (1S,2S,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol 154.25 6553885 BXGC0012304 (??)-p-Menth-1-en-4-yl acetate C12H20O2 BFCBRSFYYLSTAA-UHFFFAOYSA-N CC(C)C1(CCC(C)=CC1)OC(C)=O InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3 4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl acetate 196.29 20960 BXGC0012305 (-)-beta-Phellandrene C10H16 LFJQCDVYDGGFCH-JTQLQIEISA-N [H][C@]1(CCC(=C)C=C1)C(C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1 (6S)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene 136.23 442484 BXGC0012306 Myricetin 3-arabinoside C20H18O12 SBEOEJNITMVWLK-KJCLSZHRSA-N O[C@H]1CO[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15-,17+,20-/m0/s1 5,7-dihydroxy-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 450.35 21672568 BXGC0012307 (3R,8E)-3-Hydroxy-5,8-megastigmadien-7-one C13H20O2 UPRXEFYRIACHQZ-AATRIKPKSA-N C\C=C\C(=O)C1=C(C)CC(O)CC1(C)C InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+ (2E)-1-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one 208.3 6420999 BXGC0012308 Cyanidin 3-gentiobioside C27H31O16 SOSQBIZNYUDNPG-UHFFFAOYSA-O OCC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 611.53 BXGC0012309 beta-D-Glucuronic acid C6H10O7 AEMOLEFTQBMNLQ-WAXACMCWSA-N O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1 (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 194.14 444791 GCU BXGC0012310 Homogentisic acid C8H8O4 IGMNYECMUMZDDF-UHFFFAOYSA-N OC(=O)CC1=C(O)C=CC(O)=C1 InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) 2-(2,5-dihydroxyphenyl)acetic acid 168.15 780 DB08327 OMD BXGC0012311 5-Aminolevulinic acid C5H9NO3 ZGXJTSGNIOSYLO-UHFFFAOYSA-N NCC(=O)CCC(O)=O InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) 5-amino-4-oxopentanoic acid 131.13 137 DB00855 FVT 50240386 CHEMBL601 BXGC0012312 Glucosamine C6H13NO5 MSWZFWKMSRAUBD-HOWGCPQDSA-N [H][C@@]1(N)C(O)O[C@@]([H])(CO)[C@]([H])(O)[C@@]1([H])O InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m0/s1 (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol 179.17 45933887 BXGC0012313 Methionine sulfoxide C5H11NO3S QEFRNWWLZKMPFJ-UHFFFAOYSA-N CS(=O)CCC(N)C(O)=O InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) 2-amino-4-methanesulfinylbutanoic acid 165.21 847 BXGC0012314 Beryllium Be PWOSZCQLSAMRQW-UHFFFAOYSA-N [Be++] InChI=1S/Be/q+2 beryllium(2+) ion 9.01 107649 0BE BXGC0012315 N-Acetylornithine C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N CC(=O)N[C@@H](CCCN)C(O)=O InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 (2S)-5-amino-2-acetamidopentanoic acid 174.2 439232 AOR BXGC0012316 3-(3,4-Dihydroxyphenyl)lactic acid C9H10O5 PAFLSMZLRSPALU-UHFFFAOYSA-N OC(CC1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid 198.17 439435 CHEMBL3392011 BXGC0012317 N-alpha-Acetyl-L-arginine C8H16N4O3 SNEIUMQYRCDYCH-LURJTMIESA-N CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1 (2S)-5-carbamimidamido-2-acetamidopentanoic acid 216.24 67427 DB01985 AAG BXGC0012318 Vernolic acid C18H32O3 CCPPLLJZDQAOHD-UHFFFAOYSA-N CCCCCC1OC1CC=CCCCCCCCC(O)=O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20) (9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid 296.44 1416 BXGC0012319 9,10,13-TriHOME C18H34O5 NTVFQBIHLSPEGQ-SYMVGPSASA-N CCCCC[C@H](O)\C=C\[C@@H](O)[C@@H](O)CCCCCCCC(O)=O InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17+/m0/s1 (9S,10R,11E,13S)-9,10,13-trihydroxyoctadec-11-enoic acid 330.46 14968868 BXGC0012320 Linoelaidic acid C18H32O2 OYHQOLUKZRVURQ-AVQMFFATSA-N CCCCC\C=C\C\C=C\CCCCCCCC(O)=O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+ (9E,12E)-octadeca-9,12-dienoic acid 280.45 5282457 BXGC0012321 Menatetrenone C31H40O2 DKHGMERMDICWDU-GHDNBGIDSA-N [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C2=CC=CC=C2C1=O)=C(\C)CCC=C(C)C InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1,4-dihydronaphthalene-1,4-dione 444.66 5282367 CHEMBL259223 BXGC0012322 Proline C5H9NO2 ONIBWKKTOPOVIA-UHFFFAOYSA-N OC(=O)C1CCCN1 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) pyrrolidine-2-carboxylic acid 115.13 614 50000105 CHEMBL72275 BXGC0012323 Kynurenine C10H12N2O3 YGPSJZOEDVAXAB-UHFFFAOYSA-N NC(CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid 208.21 846 CHEMBL1377927 BXGC0012324 cis 4-Hydroxyproline C5H9NO3 PMMYEEVYMWASQN-IMJSIDKUSA-N O[C@@H]1CN[C@@H](C1)C(O)=O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 (2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid 131.13 440015 HZP 50357209 CHEMBL1233477 BXGC0012325 Gallium Ga GYHNNYVSQQEPJS-UHFFFAOYSA-N [Ga] InChI=1S/Ga gallane 69.72 5360835 BXGC0012326 Yttrium Y VWQVUPCCIRVNHF-UHFFFAOYSA-N [Y] InChI=1S/Y yttrium 88.91 23993 BXGC0012327 Niobium Nb GUCVJGMIXFAOAE-UHFFFAOYSA-N [Nb] InChI=1S/Nb niobium 92.91 23936 BXGC0012328 Ruthenium Ru KJTLSVCANCCWHF-UHFFFAOYSA-N [Ru] InChI=1S/Ru ruthenium 101.07 23950 BXGC0012329 Palladium Pd KDLHZDBZIXYQEI-UHFFFAOYSA-N [Pd] InChI=1S/Pd palladium 106.42 23938 BXGC0012330 Praseodymium Pr PUDIUYLPXJFUGB-UHFFFAOYSA-N [Pr] InChI=1S/Pr praseodymium 140.91 23942 BXGC0012331 Neodymium Nd QEFYFXOXNSNQGX-UHFFFAOYSA-N [Nd] InChI=1S/Nd neodymium 144.24 23934 BXGC0012332 Gadolinium Gd UIWYJDYFSGRHKR-UHFFFAOYSA-N [Gd] InChI=1S/Gd gadolinium 157.25 23982 GD BXGC0012333 Dysprosium Dy KBQHZAAAGSGFKK-UHFFFAOYSA-N [Dy] InChI=1S/Dy dysprosium 162.5 23912 BXGC0012334 Erbium Er UYAHIZSMUZPPFV-UHFFFAOYSA-N [Er] InChI=1S/Er erbium 167.26 23980 BXGC0012335 Rhenium Re WUAPFZMCVAUBPE-UHFFFAOYSA-N [Re] InChI=1S/Re rhenium 186.21 23947 RE BXGC0012336 Osmium Os SYQBFIAQOQZEGI-UHFFFAOYSA-N [Os] InChI=1S/Os osmium 190.23 23937 BXGC0012337 Iridium Ir GKOZUEZYRPOHIO-UHFFFAOYSA-N [Ir] InChI=1S/Ir iridium 192.22 23924 BXGC0012338 Platinum Pt BASFCYQUMIYNBI-UHFFFAOYSA-N [Pt] InChI=1S/Pt platinum 195.08 23939 BXGC0012339 Thallium Tl BKVIYDNLLOSFOA-UHFFFAOYSA-N [Tl] InChI=1S/Tl thallane 204.38 5359464 BXGC0012340 L-glutamine C5H10N2O3 ZDXPYRJPNDTMRX-VKHMYHEASA-N N[C@@H](CCC(N)=O)C(O)=O InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 (2S)-2-amino-4-carbamoylbutanoic acid 146.14 5961 DB00130 GLN 18121 CHEMBL930 BXGC0012341 methylene bromide CH2Br2 FJBFPHVGVWTDIP-UHFFFAOYSA-N BrCBr InChI=1S/CH2Br2/c2-1-3/h1H2 171.85 3024 2BM CHEMBL1229889 BXGC0012342 sapimukoside G C53H86O20 MXFUWJQZQGWIOY-FETLVNPKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@@]3([C@]2(C)CC[C@H]3[C@@H]2C[C@@H](O[C@@H]2OC)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C53H86O20/c1-23(2)18-25-19-26(45(64-9)68-25)27-12-16-53(8)29-10-11-33-50(4,5)34(14-15-51(33,6)28(29)13-17-52(27,53)7)70-49-44(43(38(60)32(20-54)69-49)72-47-40(62)37(59)31(56)22-66-47)73-48-41(63)42(35(57)24(3)67-48)71-46-39(61)36(58)30(55)21-65-4 (2S,3R,4S,5R)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cycl 1042.57 101412375 BXGC0012343 plumerinine C14H27NO WPYIYVXSMXASQL-PEBLQZBPSA-N O[C@H]1C[C@@H](C(C)C)N2[C@H](C1)[C@H](C)CC[C@H]2C InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1 (2S,4S,6R,9R,9aR)-6,9-dimethyl-4-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol 225.21 14583329 BXGC0012344 Yuanhuadine C32H42O10 NHELFTYSELEEFD-SVAWBNMMSA-N CCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+, 586.28 6440572 CHEMBL1911631 BXGC0012345 n.a C36H34N2O6 LDNLPQJLCPARJX-SANMLTNESA-N COc1c2C3=NCCc2cc2c1Oc1c4c(CCN([C@H]4Cc4ccc(Oc5cc(C3)ccc5OC)cc4)C)cc(c1O2)OC InChI=1S/C36H34N2O6/c1-38-14-12-23-18-29(40-3)33-36-32(23)26(38)16-20-5-8-24(9-6-20)42-28-17-21(7-10-27(28)39-2)15-25-31-22(11-13-37-25)19-30(43-33)34(44-36)35(31)41-4/h5-10,17-19,26H,11-16H2,1-4H3/t26-/m0/s1 590.24 BXGC0012346 n.a C15H20Br2O2 ZFUYDSOHVJVQNB-FZERPYLPSA-N CC[C@@H]([C@@H]1CC=CC[C@@H]2[C@H](O1)C[C@H](O2)C=C=CBr)Br InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/t5-,11-,12+,13+,14-,15-/m1/s1 389.98 BXGC0012347 bacopaside X C46H74O17 RANQPHKSRUUPKK-GPUGMLHBSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CO[C@]1(C3)[C@@H]2[C@@](C)(O)C[C@@H](O1)C=C(C)C)C)C InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)57-20-45)60-40-36(62-38-33(53)31(51)26(17-48)59-38)35(24(49)18-56-40)61-39-34(54)32(52)30(50)25(16-47)58-39/h14,22-40,47-55H,8-13,15-20H 898.49 10629555 CHEMBL506315 BXGC0012348 7,7''-Di-O-Methylamentoflavone C32H22O10 SVIMIMQAVRQGEK-UHFFFAOYSA-N COc1cc(O)c2c(c1c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)OC)oc(cc2=O)c1ccc(cc1)O InChI=1S/C32H22O10/c1-39-18-10-21(35)30-22(36)12-26(41-28(30)11-18)16-5-8-20(34)19(9-16)29-27(40-2)14-24(38)31-23(37)13-25(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-35,38H,1-2H3 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 566.12 13871759 CHEMBL1208793 BXGC0012349 n.a C46H80O2 VFSRKCNYYCXRGI-AQLGBOJESA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36-,37+,38-,39+,43-,44+,45-,46-/m1/s1 [(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate 664.62 13915595 CHEMBL1170486 BXGC0012350 n.a C19H22O5 NGMZHPQMBVXJMC-HAPNVBLMSA-N O=C1OC(C(C)C)C23C(=C1)[C@@]1(C)CC=CC4(C1C(C3O2)OC4=O)C InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12?,13?,14?,15?,17-,18?,19?/m1/s1 330.15 5320647 BXGC0012351 Kanzonol C C25H28O4 CBGDCCSHOGQUSW-MDWZMJQESA-N CC(=CCc1cc(ccc1O)/C=C/C(=O)c1ccc(c(c1O)CC=C(C)C)O)C InChI=1S/C25H28O4/c1-16(2)5-9-19-15-18(7-12-22(19)26)8-13-23(27)21-11-14-24(28)20(25(21)29)10-6-17(3)4/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b13-8+ (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one 392.2 5316802 CHEMBL1644933 BXGC0012352 Chelerythrine C21H18NO4 LLEJIEBFSOEYIV-UHFFFAOYSA-N COc1c(OC)ccc2c1c[n+](C)c1c2ccc2c1cc1OCOc1c2 InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium 348.12 2703 CTI 25524 CHEMBL13045 BXGC0012353 cubebol C15H26O KONGRWVLXLWGDV-BYGOPZEFSA-N CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2[C@@](C)(O)CC3)C)C InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1 222.2 11276107 BXGC0012354 (S)-4-(7-Methoxychroman-2-Yl)Phenol C16H16O3 HQIYVJDLRVEGDX-HNNXBMFYSA-N COc1ccc2c(c1)O[C@@H](CC2)c1ccc(cc1)O InChI=1S/C16H16O3/c1-18-14-8-4-12-5-9-15(19-16(12)10-14)11-2-6-13(17)7-3-11/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1 4-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenol 256.11 185609 CHEMBL1080979 BXGC0012355 Methyl isopropenyl carbinol C5H10O JEYLKNVLTAPJAF-RXMQYKEDSA-N CC(=C)[C@H](O)C InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3/t5-/m1/s1 (2R)-3-methylbut-3-en-2-ol 86.07 10678185 BXGC0012356 Foliasalacioside E2 C24H42O11 FPTKMDRCLRQTLK-YEYMAEABSA-N C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC1=C(C)C[C@@H](CC1(C)C)O InChI=1S/C24H42O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2R)-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 506.27 101843546 BXGC0012357 Sophonorol E C27H32O7 OSGRVFMXDBIYIM-HHHXNRCGSA-N COc1ccc(c(c1CC=C(C)C)OC)[C@]1(O)COc2c(C1=O)c(O)cc(c2CC=C(C)C)O InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)13-21(29)23-25(17)34-14-27(31,26(23)30)19-11-12-22(32-5)18(24(19)33-6)10-8-16(3)4/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3/t27-/m1/s1 (3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one 468.21 44233935 CHEMBL557704 BXGC0012358 n.a C12H20N2O3S2 LHULZANLATXLRF-UWVGGRQHSA-N C=CCSC[C@@H](C(=O)O)N=C([C@H](CSCC=C)N)O InChI=1S/C12H20N2O3S2/c1-3-5-18-7-9(13)11(15)14-10(12(16)17)8-19-6-4-2/h3-4,9-10H,1-2,5-8,13H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1 304.09 BXGC0012359 n.a C38H60O18 BXLOAAYMPNPFFB-XDCYGMHWSA-N OCC1OC(OCC2OC(OC34CCC5[C@@](C3)(CC4=C)CC[C@H]3[C@@]5(C)CCC[C@@]3(C)C(=O)OC3OC(CO)C(C(C3O)O)O)C(C(C2O)O)O)C(C(C1O)O)O InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(48)26(45)23(42)18(13-40)53-32)21(37)6-10-38(16,15-37)56-33-30(49)27(46)24(43)19(54-33)14-51-31-28(47)25(44)22(41)17(12-39)52-31/h17-33,39-49H,1,4-15H2,2-3H3/t17?,18?,19?,20-,21?,22?,2 804.38 BXGC0012360 n.a C30H50O QCGMIFBWAQSUQY-IRBNCGOCSA-N CC(=C)[C@@H](CC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]13[C@@H]2CC[C@@H]2[C@@]3(C1)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-26,31H,1,8-18H2,2-7H3/t20-,21+,22+,23-,24+,25+,26-,27-,28+,29+,30-/m1/s1 426.39 BXGC0012361 n.a C27H43NO2 AANKDJLVHZQCFG-WLIQWNBFSA-N O[C@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2C[C@H](O)[C@@]2([C@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19-,20+,21-,22+,23+,24-,25-,26+,27-/m0/s1 413.33 BXGC0012362 n.a C23H31NO3 CHOLQJRIMZGPNC-UHFFFAOYSA-N O=C(N1CCCCC1)C=CCCCCCCC=Cc1ccc2c(c1)OCO2 InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2 369.23 BXGC0012363 1-(2,4,5-Triethylphenyl)ethanone C14H20O HBRKVQBUDYDXJN-UHFFFAOYSA-N CCc1cc(C(=O)C)c(cc1CC)CC InChI=1S/C14H20O/c1-5-11-8-13(7-3)14(10(4)15)9-12(11)6-2/h8-9H,5-7H2,1-4H3 1-(2,4,5-triethylphenyl)ethanone 204.15 604908 BXGC0012364 pinolenate C18H30O2 HXQHFNIKBKZGRP-URPRIDOGSA-M CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)[O-] InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,14-13- (5Z,9Z,12Z)-octadeca-5,9,12-trienoate 277.22 35027726 BXGC0012365 n.a C18H30O FYTVLSLHXKPOEQ-SJLPKXTDSA-N CC(=O)CCC1=C(C)CC[C@H]2[C@]1(C)CCCC2(C)C InChI=1S/C18H30O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h16H,6-12H2,1-5H3/t16-,18-/m1/s1 262.23 BXGC0012366 1,4-Imino-1,4-dideoxy-5-O-(beta-D-glucopyranosyl)-D-arabinitol C11H21NO8 OILUEZIOYKUCCP-SJXPRXMESA-N OC[C@H]1O[C@@H](OC[C@H]2NC[C@H]([C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H21NO8/c13-2-6-8(16)9(17)10(18)11(20-6)19-3-4-7(15)5(14)1-12-4/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(2R,3R,4R)-3,4-dihydroxypyrrolidin-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 295.13 11822547 CHEMBL470467 BXGC0012367 a-CAMPHORENE C20H32 GJYJYFHBOBUTBY-HXUWFJFHSA-N CC(=CCCC1=CC[C@H](CC1)C(=C)CCC=C(C)C)C InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3/t20-/m1/s1 (4S)-4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-enyl)cyclohexene 272.25 97046176 BXGC0012368 Rhodisin C44H34O22 OBAZBWUNTJYECH-SHHRIEJHSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C44H34O22/c45-17-9-20(47)32-30(10-17)63-40(14-3-24(51)36(58)25(52)4-14)42(66-44(62)16-7-28(55)38(60)29(56)8-16)34(32)33-21(48)12-19(46)18-11-31(64-43(61)15-5-26(53)37(59)27(54)6-15)39(65-41(18)33)13-1-22(49)35(57)23(50)2-13/h1-10,12,31,34,39-40,4 [(2R,3R)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 914.15 467306 CHEMBL422711 BXGC0012369 cucurbitacin B C32H46O8 IXQKXEUSCPEQRD-DKRGWESNSA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 [(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate 558.32 5281316 CHEMBL508185 BXGC0012370 Cudraphenone A C23H24O4 KOJDUQIWHNYJEM-UHFFFAOYSA-N CC(=CCc1c(O)cccc1C(=O)c1cc2C=CC(Oc2cc1O)(C)C)C InChI=1S/C23H24O4/c1-14(2)8-9-16-17(6-5-7-19(16)24)22(26)18-12-15-10-11-23(3,4)27-21(15)13-20(18)25/h5-8,10-13,24-25H,9H2,1-4H3 (7-hydroxy-2,2-dimethylchromen-6-yl)-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]methanone 364.17 11793144 CHEMBL517213 BXGC0012371 4-Methylundecane C12H26 KNMXZGDUJVOTOC-UHFFFAOYSA-N CCCCCCCC(CCC)C InChI=1S/C12H26/c1-4-6-7-8-9-11-12(3)10-5-2/h12H,4-11H2,1-3H3 4-methylundecane 170.2 520454 BXGC0012372 Melilotigenin C C30H48O3 ZSSKGAAIGRYCEP-SDDNWOMQSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-22,24,31,33H,9-18H2,1-7H3/t20-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1 (4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 456.36 10551785 CHEMBL4170605 BXGC0012373 Apterin C20H24O10 ALEQYOXVXJKFOM-UHFFFAOYSA-N OCC1OC(OC(C2Oc3c(C2O)c2oc(=O)ccc2cc3)(C)C)C(C(C1O)O)O InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3 9-hydroxy-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one 424.14 5245822 BXGC0012374 Salaspermic acid C30H48O4 ZXENWDWQTWYUGY-GVGHCBMRSA-N C[C@H]1[C@]2(O)CC[C@@H]3[C@@]1(CCC1[C@@]3(C)CC[C@@]3([C@]1(C)CC[C@@]1(C3C[C@](CC1)(C)C(=O)O)C)C)CO2 InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20?,21+,22?,24-,25-,26-,27-,28+,29+,30+/m1/s1 472.36 10434964 BXGC0012375 Montanin C32H48O8 SNFRINMTRPQQLE-JQWAAABSSA-N CCCCCCCCCCCC12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1 560.33 442060 BXGC0012376 (24R)-Tirucallane-8,25-diene-3beta,24-diol C30H50O2 ZLENBWJAVXIUQZ-GSNUFDMHSA-N O[C@@H](C(=C)C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H50O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h20-21,24-26,31-32H,1,9-18H2,2-8H3/t20-,21-,24+,25-,26-,28+,29-,30+/m0/s1 (3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 442.38 44482325 CHEMBL1081523 BXGC0012377 Nagilactone B C19H24O7 AEGWYWSJGKOLGB-LNVBUOCNSA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)[C@H](O)C[C@]3(C1[C@@H]([C@@H]2O)OC3=O)C InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15?,16-,18+,19-/m1/s1 364.15 12004631 49582 CHEMBL1586581 BXGC0012378 borapetoside D C33H46O16 RDANOZJKKFLLEO-KBAPQYMASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3cocc3)C[C@]3(C)[C@H]4C[C@@H]([C@@]5([C@H]3CCC=C5C(=O)OC)C)OC4=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H46O16/c1-32(16-9-21(49-29(16)42)33(2)15(28(41)43-3)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,2 698.28 46886851 CHEMBL1097582 BXGC0012379 Lemmaphylla-7,21-dienol C30H50O LEGDEEHTHQAKNP-QRZRKQLPSA-N CC(=CCC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-30(8)23-11-12-24-26(3,4)25(31)14-17-29(24,7)22(23)13-16-28(30,6)20-27/h10-11,22,24-25,31H,9,12-20H2,1-8H3/t22-,24-,25-,27+,28-,29+,30+/m0/s1 (2S,4aR,4bR,6aS,8R,10aS,12aR)-1,1,4a,6a,8,10a-hexamethyl-8-(4-methylpent-3-enyl)-3,4,4b,5,6,7,9,10,12,12a-decahydro-2H-chrysen-2-ol 426.39 10550385 CHEMBL464990 BXGC0012380 Dihydropinosylvin C14H14O2 LDBYHULIXFIJAZ-UHFFFAOYSA-N Oc1cc(CCc2ccccc2)cc(c1)O InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2 5-(2-phenylethyl)benzene-1,3-diol 214.1 442700 50211960 CHEMBL228120 BXGC0012381 n.a C40H44O15 WHZVDRCEHYLPGD-RERXTAQQSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C1[C@]14OC(=O)C5=C1C[C@@H]1[C@]([C@@H]4C[C@]3(OO)[C@@H]3[C@H]2C3)(C)[C@@H]2C[C@@H]2[C@@]1(O)COC(=O)/C=C(\C)/COC(=O)CCC(=O)OC5)C)/C InChI=1S/C40H44O15/c1-16-8-28(43)53-15-38(48)22-9-20(22)36(3)24(38)11-19-18(14-52-27(42)7-6-26(41)51-13-16)35(47)54-40(19)25(36)12-39(55-49)23-10-21(23)37(4)32(39)30(40)29(31(44)33(37)45)17(2)34(46)50-5/h8,20-25,33,45,48-49H,6-7,9-15H2,1-5H3/b16-8+,29-17- 764.27 137656514 CHEMBL4104829 BXGC0012382 Interiotherin A C29H28O8 MBGKPRSARHEFAG-CAFRZEFWSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@H](C2OC(=O)c2ccccc2)C)C)cc2c(c1OC)OCO2 InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3/t15-,16+,24?/m0/s1 504.18 5480966 BXGC0012383 fenchol C10H18O IAIHUHQCLTYTSF-MRTMQBJTSA-N O[C@H]1[C@@]2(C)CC[C@@H](C1(C)C)C2 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1 (1R,3S,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 439711 BXGC0012384 n.a C21H24O7 PRUZGIISEPDMEU-VJFJHBQGSA-N COC(=O)[C@]12CCCC3=C2[C@@H](O[C@H]1O)C[C@H]([C@@]13C[C@H](OC1=O)c1cocc1)C InChI=1S/C21H24O7/c1-11-8-14-16-13(4-3-6-20(16,17(22)25-2)18(23)27-14)21(11)9-15(28-19(21)24)12-5-7-26-10-12/h5,7,10-11,14-15,18,23H,3-4,6,8-9H2,1-2H3/t11-,14+,15+,18-,20-,21-/m1/s1 388.15 BXGC0012385 teucrin A C19H20O6 AONLJCCUYGGOSW-PJERILTQSA-N O[C@@H]1[C@@H]2OC(=O)C3=C2[C@@H]([C@]2([C@@H]1C)C[C@H](OC2=O)c1cocc1)CCC3 InChI=1S/C19H20O6/c1-9-15(20)16-14-11(17(21)25-16)3-2-4-12(14)19(9)7-13(24-18(19)22)10-5-6-23-8-10/h5-6,8-9,12-13,15-16,20H,2-4,7H2,1H3/t9-,12+,13+,15+,16-,19-/m1/s1 344.13 159529 BXGC0012386 n.a C69H112O34 CKBVDWQFFMQIGU-BTQDERTESA-N O[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O)[C@H](O[C@H]([C@@H]1O)CO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)OC(=O)[C@]12CCC(C[C@H]2C2=CC[C@@H]3[C@]([C@@]2(C[C@@H]1O)C)(C)CC[C@ InChI=1S/C69H112O34/c1-25-38(74)43(79)49(85)57(95-25)94-24-33-42(78)45(81)55(102-60-51(87)46(82)53(26(2)96-60)100-59-52(88)54(31(72)22-92-59)101-58-48(84)40(76)30(71)21-91-58)62(98-33)103-63(89)69-17-16-64(3,4)18-28(69)27-10-11-35-66(7)14-13-37(65(5,6)34( 1484.7 BXGC0012387 physalin D C28H32O11 DUGJJSWZRHBJJK-IGRMCQLTSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3([C@]2(C)C(=O)C=CC3)O)O1)C InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27-,28-/m0/s1 544.19 44575286 CHEMBL502427 BXGC0012388 3,5-Dibromo-4-Hydroxybenzaldehyde C7H4Br2O2 SXRHGLQCOLNZPT-UHFFFAOYSA-N O=Cc1cc(Br)c(c(c1)Br)O InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H 3,5-dibromo-4-hydroxybenzaldehyde 277.86 18100 CHEMBL254956 BXGC0012389 3'-O-methylastilbin C22H24O11 HIFPGFAGQUHMAU-XYECQVTLSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C22H24O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-11(24)13(5-9)30-2/h3-8,16,18-26,28-29H,1-2H3/t8-,16-,18+,19+,20+,21-,22-/m0/s1 (2R,3R)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 464.13 101473436 BXGC0012390 n.a C27H30O16 IKGXIBQEEMLURG-UZPWRIRZSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,18+,20-,21-,22-,23+,26+,27-/m0/s1 610.15 BXGC0012391 (8S,8'r)-7,7'-Dioxo-Seco-Manassantin B C41H46O12 APNXRQITXDDCJC-AAKSZLAOSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)C(=O)[C@@H]([C@@H](C(=O)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C)C)C InChI=1S/C41H46O12/c1-22(38(42)26-11-15-32(35(17-26)48-7)52-24(3)40(44)28-9-13-30(46-5)34(19-28)47-6)23(2)39(43)27-12-16-33(36(18-27)49-8)53-25(4)41(45)29-10-14-31-37(20-29)51-21-50-31/h9-20,22-25,40-41,44-45H,21H2,1-8H3/t22-,23+,24-,25-,40+,41+/m1/s1 (2S,3R)-1-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-4-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-2,3-dimethylbutane-1,4-dione 730.3 76321153 CHEMBL3105546 BXGC0012392 n.a C10H14O4 SJSGYYGIRSKXTM-RBXMUDONSA-N C[C@@H]([C@H]1O[C@H](C=C1)[C@H]1CCC(=O)O1)O InChI=1S/C10H14O4/c1-6(11)7-2-3-8(13-7)9-4-5-10(12)14-9/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8+,9+/m0/s1 198.09 BXGC0012393 chlorophyll b C55H72N4O6.Mg MSLKMRUEVOYOOZ-VBYMZDBQSA-L COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3[n-]c(=CC4=NC(=C(CC)C4=C[O-])C=C4N=C2C(=C4C)C1=O)c(c3C)C=C.[Mg+2] InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,1 906.51 6450186 BXGC0012394 Cistanoside H C21H30O14 XBWVJUDOEKFOCI-LQEGMYNESA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C InChI=1S/C21H30O14/c1-8(23)32-18-17(34-20-16(29)14(27)15(28)19(30)35-20)13(26)12(7-22)33-21(18)31-5-4-9-2-3-10(24)11(25)6-9/h2-3,6,12-22,24-30H,4-5,7H2,1H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1 [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-3-yl] acetate 506.16 11972317 BXGC0012395 bullatacin C37H66O7 MBABCNBNDNGODA-XRLPKKPGSA-N CCCCCCCCCCC([C@H]1CCC(O1)C1CC[C@@H](O1)[C@@H](CCCCCCCCCCC(CC1=CC(OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30?,31?,32-,33-,34-,35?,36?/m1/s1 4-[(13R)-2,13-dihydroxy-13-[(2R)-5-[(5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 6711271 CHEMBL1996175 BXGC0012396 Sinolignan A C30H34O14 DPKLCDRVJXJAEF-TZGCRGLASA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H34O14/c1-12(31)39-10-21-24(32)25(33)26(34)30(43-21)44-27-15-8-18-17(41-11-42-18)7-14(15)22(23-16(27)9-40-29(23)35)13-5-19(36-2)28(38-4)20(6-13)37-3/h5-8,16,21-27,30,32-34H,9-11H2,1-4H3/t16-,21+,22+,23-,24+,25-,26+,27-,30-/m0/s1 [(2R,3S,4S,5R,6R)-6-[[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 618.19 54581698 CHEMBL1778158 BXGC0012397 19-O-Methylangustoline C21H19N3O2 WAMOGKFNOWIIFK-UHFFFAOYSA-N COC(c1cncc2c1cc1c3[nH]c4c(c3CCn1c2=O)cccc4)C InChI=1S/C21H19N3O2/c1-12(26-2)16-10-22-11-17-15(16)9-19-20-14(7-8-24(19)21(17)25)13-5-3-4-6-18(13)23-20/h3-6,9-12,23H,7-8H2,1-2H3 345.15 5319508 BXGC0012398 cannabisin G C36H36N2O8 FGAVHWSCPSBSMG-CZYCKNNWSA-N COc1cc(ccc1O)/C=C(\C(=C/c1ccc(c(c1)OC)O)\C(=NCCc1ccc(cc1)O)O)/C(=NCCc1ccc(cc1)O)O InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19+,30-20+ (2E,3E)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediamide 624.25 10438919 CHEMBL445810 BXGC0012399 n.a C29H28O5 KZUUJSONOVHQPK-UHFFFAOYSA-N COc1cc(O)c(c2c1c1cc(Cc3ccc(cc3)O)c(cc1CC2)O)CC1=CC=C(CC1)O InChI=1S/C29H28O5/c1-34-28-16-27(33)25(13-18-4-9-22(31)10-5-18)23-11-6-19-15-26(32)20(14-24(19)29(23)28)12-17-2-7-21(30)8-3-17/h2-4,7-9,14-16,30-33H,5-6,10-13H2,1H3 456.19 BXGC0012400 n.a C29H44O4 KTURCTJIRXBLIM-BTQGOXGXSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CCC1=C2C(=O)O[C@H]1C)C)OC(=O)C)C)C InChI=1S/C29H44O4/c1-8-26(4)13-9-14-27(5)20(26)12-15-28(6)21-11-10-19-17(2)32-25(31)24(19)29(21,7)23(16-22(27)28)33-18(3)30/h17,20-23H,8-16H2,1-7H3/t17-,20-,21-,22+,23-,26-,27-,28-,29+/m0/s1 [(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate 456.32 15694555 BXGC0012401 stypotriol C27H40O4 HJSZCMVJNUBOQM-JZFVXYNCSA-N C[C@H]1CC[C@H]2[C@@]([C@@]31Cc1c(O3)c(C)cc(c1O)O)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C27H40O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,28-30H,7-12,14H2,1-6H3/t16-,19-,20+,21-,25-,26+,27-/m0/s1 (2S,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,4',5'-triol 428.29 23424859 BXGC0012402 n.a C45H76O19 XDJRIVOSNYPOEY-LJCJHGCMSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H76O19/c1-19(17-58-40-37(54)34(51)31(48)27(15-46)61-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)60-42-39(56)36(53)33(50)29(63-42)18-59-41-38(55)35(52)32(49)28(16-47)62-41/h19-42,46-57H,5-18H2,1-4H3/t 920.5 BXGC0012403 n.a C40H52O2 FDSDTBUPSURDBL-SHGOADQESA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C\C1=C(C)C(=O)CCC1(C)C)\C InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20+ 564.4 BXGC0012404 Tanshindiol C C18H16O5 RTKDBIDPGKCZJS-KZULUSFZSA-N O[C@@H]1CCc2c([C@@]1(C)O)ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18-/m1/s1 (6R,7R)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 312.1 126072 50017292 CHEMBL3287734 BXGC0012405 gibberellin A(24) C20H26O5 QQRSSHFHXYSOMF-CXXOJBQZSA-N O=C[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@H](C3)C(=C)C2)C(=O)O)(C)C(=O)O InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 346.18 443454 BXGC0012406 n.a C17H16O4 DQPDCCTVAXUNSG-UHFFFAOYSA-N COc1c(OC)ccc(c1O)C(=O)C=Cc1ccccc1 InChI=1S/C17H16O4/c1-20-15-11-9-13(16(19)17(15)21-2)14(18)10-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3 1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one 284.1 344551 BXGC0012407 n.a C15H18O9 OHEYCHKLBCPRLZ-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)C=CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/t10-,12-,13+,14-,15-/m1/s1 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 342.1 54150205 BXGC0012408 Gypenoside XVI C53H90O21 XTDZKFZZAQRWGE-YCQLJQLHSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H90O21/c1-23(2)11-10-15-53(9,74-47-43(66)39(62)37(60)29(71-47)22-68-45-42(65)38(61)34(57)24(3)69-45)25-12-17-52(8)33(25)26(55)19-31-50(6)16-14-32(49(4,5)30(50)13-18-51(31,52)7)72-48-44(40(63)36(59)28(20-54)70-48)73-46-41(64)35(58)27(56)21-67-4 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenan 1062.6 6325313 BXGC0012409 paxanthone C19H16O6 VGIAHLPVRAXCNK-UHFFFAOYSA-N COc1cc2oc3cc(O)cc(c3c(=O)c2c2c1OC(C)(C)C=C2)O InChI=1S/C19H16O6/c1-19(2)5-4-10-15-13(8-14(23-3)18(10)25-19)24-12-7-9(20)6-11(21)16(12)17(15)22/h4-8,20-21H,1-3H3 9,11-dihydroxy-5-methoxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one 340.09 71591732 CHEMBL4160107 BXGC0012410 Reiniose B C29H34O15 GOAVJADMEBAWHM-WYSDTBMLSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1ccccc1 InChI=1S/C29H34O15/c1-39-18-11-15(7-9-17(18)33)8-10-21(34)41-26-22(35)19(12-30)43-29(26,14-32)44-28-24(37)23(36)25(20(13-31)40-28)42-27(38)16-5-3-2-4-6-16/h2-11,19-20,22-26,28,30-33,35-37H,12-14H2,1H3/b10-8+/t19-,20-,22-,23-,24-,25-,26+,28-,29+/m1/s1 [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate 622.19 6325886 BXGC0012411 Nigakilactone L C22H30O7 DUAQCTANPNATFA-IXRXLRCOSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@](C3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O InChI=1S/C22H30O7/c1-10-6-12(26-5)18(24)20(2)11(10)7-14-21(3)13(8-15(23)29-14)22(4,25)19-16(17(20)21)27-9-28-19/h6,10-11,13-14,16-17,19,25H,7-9H2,1-5H3/t10-,11+,13?,14-,16+,17-,19-,20+,21-,22+/m1/s1 406.2 46173854 BXGC0012412 Sauristolactam C17H13NO3 WRFZNTLPRUIGKH-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3n(c2=O)C InChI=1S/C17H13NO3/c1-18-12-7-9-5-3-4-6-10(9)15-14(12)11(17(18)20)8-13(19)16(15)21-2/h3-8,19H,1-2H3 279.09 131002 CHEMBL512443 BXGC0012413 Murrayanine C30H31NO7 XEHPAUJBOXMPQU-GDJIYFAZSA-N OC[C@H]1[C@@H](Oc2c1c1[nH]c3c(c1cc2OC)cc(c1c3C=CC(O1)(C)C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C30H31NO7/c1-14-9-17-18-12-22(36-6)29-23(25(18)31-24(17)16-7-8-30(2,3)38-27(14)16)19(13-32)28(37-29)15-10-20(34-4)26(33)21(11-15)35-5/h7-12,19,28,31-33H,13H2,1-6H3/t19-,28+/m1/s1 517.21 638195 BXGC0012414 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-[(2S)-2,6,6-Trimethyloxan-2-Yl]-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-Triol C30H52O4 QFJUYMMIBFBOJY-AQIAMZLMSA-N O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CCCC(O1)(C)C)O InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30-/m0/s1 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 476.39 12313936 CHEMBL1357750 BXGC0012415 n.a C25H32O6 CMYYMVGNLZUIOQ-AYFUEPLASA-N O=CO[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@H]2[C@@]12C=CC(=O)O[C@H]2O1)C)C InChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15+,16+,17-,18-,19-,21+,22+,23-,24-,25-/m1/s1 428.22 BXGC0012416 Mallotucin B C24H28O9 HNKVZWMTWXMQLZ-GHUIIOOWSA-N COC(=O)C1(CCCC2=C1[C@@H](OC(=O)C)C[C@H]([C@@]12C[C@H](OC1=O)c1cocc1)C)C(=O)OC InChI=1S/C24H28O9/c1-13-10-17(32-14(2)25)19-16(6-5-8-23(19,20(26)29-3)21(27)30-4)24(13)11-18(33-22(24)28)15-7-9-31-12-15/h7,9,12-13,17-18H,5-6,8,10-11H2,1-4H3/t13-,17+,18+,24-/m1/s1 dimethyl (5R,5'S,6R,8S)-8-acetyloxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,1-dicarboxylate 460.17 101316809 BXGC0012417 n.a C47H80O16 HWFOKDTVAVJJOV-SNBLSUHDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H80O16/c1-23(2)10-9-16-47(57,22-49)26-13-18-45(7)25(26)11-12-30-44(6)17-15-31(43(4,5)29(44)14-19-46(30,45)8)61-42-39(63-41-37(56)35(54)32(51)24(3)59-41)38(34(53)28(20-48)60-42)62-40-36(55)33(52)27(50)21-58-40/h10,24-42,48-57H,9,11-22H2,1-8H3/t 900.54 BXGC0012418 Julibroside J29 C88H141NO43 CPYYSAAISPCOSH-QRROOZJYSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@ InChI=1S/C88H141NO43/c1-14-84(10,132-78-66(112)59(105)51(97)33(2)118-78)21-15-16-37(27-90)72(114)125-49-26-88(81(115)131-80-71(62(108)55(101)42(29-92)123-80)130-77-67(113)69(128-76-65(111)60(106)54(100)41(28-91)121-76)68(35(4)120-77)127-75-64(110)56(102)4 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R, 1899.89 44448243 CHEMBL430035 BXGC0012419 (R)-1-Iodo-2-methylundecane C12H25I RTWBFGUVCAVDFO-GFCCVEGCSA-N CCCCCCCCC[C@H](CI)C InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3/t12-/m1/s1 (2R)-1-iodo-2-methylundecane 296.1 102424794 BXGC0012420 GENTIRIGEOSIDE B C42H70O17 KNUUVFFIXUPTJZ-NHCLQTPTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(C[C@H](O)[C@@H](C(O2)(C)C)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O17/c1-37(2)33(52)21(46)15-42(59-37,36(53)54)20-9-13-40(5)19(20)7-8-25-38(3)12-11-26(39(4,18-45)24(38)10-14-41(25,40)6)57-35-32(30(50)28(48)23(17-44)56-35)58-34-31(51)29(49)27(47)22(16-43)55-34/h19-35,43-52H,7-18H2,1-6H3,(H,53,54)/t19-,20+, (2S,4S,5S)-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodec 846.46 44422965 CHEMBL373433 BXGC0012421 n.a C28H40O8 QANVGLGBLJFUIP-IGYMSIGFSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C28H40O8/c1-15-25(29)21(31-4)12-23(34-15)35-18-9-10-27(2)17(11-18)6-7-19-20(27)8-5-16-13-32-28(3)24(16)22(14-33-28)36-26(19)30/h6,13,15,18-25,29H,5,7-12,14H2,1-4H3/t15-,18+,19+,20+,21-,22-,23+,24-,25-,27+,28+/m1/s1 504.27 BXGC0012422 ginkgolide C C20H24O11 AMOGMTLMADGEOQ-BKGDODAPSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)C13C4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H](C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17?,18?,19-,20?/m1/s1 440.13 92044466 BXGC0012423 Angelol G C20H24O7 BAHUBXAYVOCLNA-FNYRBRLGSA-N C/C=C(\C(=O)O[C@@H]([C@H](C(O)(C)C)O)c1cc2ccc(=O)oc2cc1OC)/C InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m1/s1 [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate 376.15 10362168 BXGC0012424 hydroxymatairesinol C20H22O7 UKHWOLNMBQSCLJ-BIENJYKASA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1[C@@H](c1ccc(c(c1)OC)O)O InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1 (3R,4R)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 374.14 10948757 CHEMBL513565 BXGC0012425 5-dodecenoic acid C12H22O2 IJBFSOLHRKELLR-FPLPWBNLSA-N CCCCCC/C=C\CCCC(=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- (Z)-dodec-5-enoic acid 198.16 5312378 CHEMBL1169837 BXGC0012426 n.a C27H42O4 QMQIQBOGXYYATH-WKYXLUFYSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@H]1CC=C3[C@]([C@@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1 430.31 BXGC0012427 Rel-Alpha-Bisabolol Beta-D-Fucopyranoside C21H36O5 QZHVNXNQIQXHJI-XITMGRHOSA-N CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C21H36O5/c1-13(2)7-6-12-21(5,16-10-8-14(3)9-11-16)26-20-19(24)18(23)17(22)15(4)25-20/h7-8,15-20,22-24H,6,9-12H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+/m1/s1 (2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol 368.26 57384017 50382731 CHEMBL2023564 BXGC0012428 n.a C30H50O2 LJCSNXYUPAISEK-CHGYTONISA-N O[C@H](C(=C)C)CC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@@]1([C@@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H50O2/c1-20(2)23(31)13-14-27(5)15-18-30(8)24-11-9-21-22(10-12-25(32)26(21,3)4)29(24,7)17-16-28(30,6)19-27/h9,22-25,31-32H,1,10-19H2,2-8H3/t22-,23+,24+,25+,27-,28+,29+,30-/m1/s1 442.38 BXGC0012429 7-O-beta-glucopyranosyl-4'-hydroxy-5-methoxyisoflavone C22H22O10 KSVVGBSBNPMXJF-RECXWPGBSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 189922 CHEMBL4161741 BXGC0012430 Methyl (1S,15R,17S,18S,19R,20R)-6,18-Dimethoxy-17-(3,4,5-Trimethoxybenzoyl)Oxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate C33H40N2O9 QEVHRUUCFGRFIF-KWTXYEQSSA-N COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@@H]1[C@H](C2)C[C@@H]([C@H]([C@@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m0/s1 methyl (1S,15R,17S,18S,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 608.27 6604180 CHEMBL1396912 BXGC0012431 n.a C15H22O4 GRUOWKYRKACQKC-JKMWFJKESA-N C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2[C@H](CC(=C)[C@@H](CC1)O)O)C InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6,10-14,16-17H,2,4-5,7H2,1,3H3/b8-6+/t10-,11+,12-,13+,14+/m0/s1 266.15 BXGC0012432 (Z)-p-Coumaryl alcohol C9H10O2 PTNLHDGQWUGONS-UPHRSURJSA-N OC/C=C\c1ccc(cc1)O InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1- 4-[(Z)-3-hydroxyprop-1-enyl]phenol 150.07 12641150 BXGC0012433 Platycogenic acid B C30H46O8 DGNAEYFEAUVDAJ-KPQHJCPYSA-N O[C@H]1C[C@@]2(C)C([C@@]([C@H]1O)(C)C(=O)O)CC[C@@]1(C2CC=C2C1(C)C[C@@H]([C@@]1([C@H]2CC(C)(C)[C@H](C1)O)C(=O)O)O)C InChI=1S/C30H46O8/c1-25(2)11-16-15-7-8-18-26(3)12-17(31)22(34)29(6,23(35)36)19(26)9-10-27(18,4)28(15,5)13-21(33)30(16,24(37)38)14-20(25)32/h7,16-22,31-34H,8-14H2,1-6H3,(H,35,36)(H,37,38)/t16-,17-,18?,19?,20-,21-,22-,26+,27+,28?,29+,30+/m0/s1 (2S,3R,4R,6aR,8S,8aR,10S,12aS,14bR)-2,3,8,10-tetrahydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 534.32 5320632 BXGC0012434 tartrate C4H6O6 FEWJPZIEWOKRBE-LWMBPPNESA-L O[C@@H]([C@@H](C(=O)[O-])O)C(=O)[O-] InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1 (2S,3S)-2,3-dihydroxybutanedioate 148 5460284 BXGC0012435 abrusoside A methyl ester C36H54O10 CJHYXUPCGHKJOO-AYOTXDKCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30 646.37 6857683 CHEMBL471718 BXGC0012436 n.a C7H14O7 HAIWUXASLYEWLM-OVHBTUCOSA-N OC[C@H]1O[C@@](O)(CO)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7+/m1/s1 210.07 BXGC0012437 Bakkenolide A C15H22O2 OVXAYHNZXBOVPV-OBCWZRDOSA-N C[C@H]1CCC[C@@H]2[C@]1(C)C[C@@]1(C2)C(=O)OCC1=C InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12-,14+,15+/m0/s1 (2R,3aS,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one 234.16 10868244 BXGC0012438 methacrylaldehyde C4H6O STNJBCKSHOAVAJ-UHFFFAOYSA-N CC(=C)C=O InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3 2-methylprop-2-enal 70.04 6562 CHEMBL4063095 BXGC0012439 12beta-Hydroxysophoramine C15H22N2O2 RAGVUCIHXGJGEQ-QIRZIZBZSA-N O[C@@H]1C=CC(=O)N2[C@H]1[C@H]1CCCN3[C@H]1[C@H](C2)CCC3 InChI=1S/C15H22N2O2/c18-12-5-6-13(19)17-9-10-3-1-7-16-8-2-4-11(14(10)16)15(12)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11-,12+,14-,15-/m0/s1 262.17 12133309 CHEMBL3590541 BXGC0012440 25-O-Methylcimigenol C31H50O5 ZBGCVOZXXHKPFL-CVHRWIHWSA-N COC([C@H]1OC23OC1C[C@H](C3[C@@]1([C@]([C@H]2O)(C)C2CCC3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)O)C)C)(C)C InChI=1S/C31H50O5/c1-17-15-18-23(26(4,5)34-8)36-31(35-18)22(17)27(6)13-14-30-16-29(30)12-11-21(32)25(2,3)19(29)9-10-20(30)28(27,7)24(31)33/h17-24,32-33H,9-16H2,1-8H3/t17-,18?,19?,20?,21+,22?,23+,24-,27-,28-,29-,30+,31?/m1/s1 502.37 5319557 BXGC0012441 n.a C15H22O9 PUGXDKPZBZICDX-KXPQCWJOSA-N OC[C@H]1O[C@@H](OC[C@H]([C@@H](c2ccc(cc2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2/t9-,10-,11-,12-,13+,14-,15-/m1/s1 346.13 BXGC0012442 21,28-di-O-acetylprotoaescigenin-3-O-(beta-D-glucopyranosyl(1-2)9beta-D-glucopyranosyl(1-4))-beta-D-glucopyranosiduronic acid C52H82O24 CJFSVYYGNWQUMQ-HENVUBSDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3 1090.52 101347850 BXGC0012443 hypopurin B C20H22O5 WRANWQZSRYWETI-OGBBPFAWSA-N CC1=C[C@H]2OC3[C@@]4([C@H]1CC(=O)c1cocc1)[C@@H]2[C@](C)(CCC4)C(=O)O3 InChI=1S/C20H22O5/c1-11-8-15-16-19(2)5-3-6-20(16,18(24-15)25-17(19)22)13(11)9-14(21)12-4-7-23-10-12/h4,7-8,10,13,15-16,18H,3,5-6,9H2,1-2H3/t13-,15+,16-,18?,19-,20-/m0/s1 342.15 11393708 CHEMBL484231 BXGC0012444 1,1,3a-Trimethyl-7-methylenedecahydro-1H-cyclopropa[a]naphthalene C15H24 YLHIMAHFOWREAD-UHFFFAOYSA-N C=C1CCCC2(C1C1C(C1(C)C)CC2)C InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11-13H,1,5-9H2,2-4H3 1,1,3a-trimethyl-7-methylidene-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalene 204.19 595370 BXGC0012445 n.a C30H21NO9 BZONSJUONOFNNP-ABUMUNDQSA-N C/C=C/C=C/c1nc(O)c2c(c1)cc1c(c2O)[C@]2(CC1)C(=O)c1c(C2=O)c(O)c2c(c1O)C(=O)C=C(C2=O)OC InChI=1S/C30H21NO9/c1-3-4-5-6-14-10-13-9-12-7-8-30(22(12)26(36)17(13)29(39)31-14)27(37)20-21(28(30)38)25(35)19-18(24(20)34)15(32)11-16(40-2)23(19)33/h3-6,9-11,34-36H,7-8H2,1-2H3,(H,31,39)/b4-3+,6-5+/t30-/m1/s1 (8R)-4',9,9'-trihydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,2'-cyclopenta[g]naphthalene]-1,1',3',5',8'-pentone 539.12 BXGC0012446 Polyine der. C17H24O3 JKOCBLSUHOIHCL-UKTHLTGXSA-N CCCCCC/C=C/C(C(C#CC#CC(C=C)O)O)O InChI=1S/C17H24O3/c1-3-5-6-7-8-9-13-16(19)17(20)14-11-10-12-15(18)4-2/h4,9,13,15-20H,2-3,5-8H2,1H3/b13-9+ (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol 276.17 6475018 BXGC0012447 Speciociliatine C23H30N2O4 LELBFTMXCIIKKX-MYLQJJOTSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-/m1/s1 methyl (E)-2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 398.22 15560576 BXGC0012448 n.a C20H21NO6 ACSVHOKPABBLKQ-UHFFFAOYSA-N COc1cc(OC)c(c(c1)c1cc(=O)c2c([nH]1)ccc(c2OC)OC)OC InChI=1S/C20H21NO6/c1-23-11-8-12(19(26-4)17(9-11)25-3)14-10-15(22)18-13(21-14)6-7-16(24-2)20(18)27-5/h6-10H,1-5H3,(H,21,22) 371.14 BXGC0012449 physalin B C28H30O9 HVTFEHJSUSPQBK-CUWFRZQNSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)C3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26?,27-,28-/m0/s1 510.19 5458573 BXGC0012450 n.a C24H32O6 NHAOANQCNDNNRY-VIJIUCOUSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@H](C[C@H]([C@H]3O)C(O2)(C)C)OC(=O)c1ccccc1)C InChI=1S/C24H32O6/c1-14-11-12-18(28-15(2)25)23(5)19(29-21(27)16-9-7-6-8-10-16)13-17-20(26)24(14,23)30-22(17,3)4/h6-10,14,17-20,26H,11-13H2,1-5H3/t14-,17-,18+,19+,20-,23+,24-/m1/s1 416.22 24898038 CHEMBL451784 BXGC0012451 3-Oxofriedelan-28-Oic Acid C30H48O3 QZNNDFPVPLYXIF-UDSWSONXSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C30H48O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23-,26+,27-,28+,29-,30-/m0/s1 (4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid 456.36 44593504 CHEMBL517324 BXGC0012452 Clematernoside D C98H152O52 JQRSXCMDPLDAJV-PARJEWBKSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O) InChI=1S/C98H152O52/c1-35-54(106)62(114)69(121)82(134-35)131-31-47-58(110)64(116)71(123)87(141-47)148-79-61(113)44(27-99)137-91(81(79)144-53(105)16-12-38-11-14-43(129-10)41(103)25-38)146-77-46(29-101)139-86(74(126)67(77)119)140-49-33-133-84(68(120)60(49)1 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4 2160.92 49799265 50322762 CHEMBL1171445 BXGC0012453 3-Methyl-6,7,8-trihydroxyisocoumarin C10H8O5 FBJMEOFSLTXPKH-UHFFFAOYSA-N Cc1cc2cc(O)c(c(c2c(=O)o1)O)O InChI=1S/C10H8O5/c1-4-2-5-3-6(11)8(12)9(13)7(5)10(14)15-4/h2-3,11-13H,1H3 6,7,8-trihydroxy-3-methylisochromen-1-one 208.04 45093102 BXGC0012454 Taxifolin 3'-glucoside C21H22O12 CZOXIGOPZRIBJM-JUIPTLLLSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)[C@H]2Oc3cc(O)cc(c3C(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1 (2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 466.11 14282774 BXGC0012455 n.a C20H20O7 JOVBAVJQHJYOID-HAFFEQERSA-N COc1cc(ccc1O)[C@H]1OC[C@@H]2[C@H]1C(=O)O[C@@H]2c1ccc(c(c1)OC)O InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18-,19-/m1/s1 372.12 BXGC0012456 Gymnoside X C51H64O24 VNORMJNLBQYATD-VIAIADOOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)OC(=O)/C=C\c2ccccc2)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(Z)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate 1060.38 11586164 BXGC0012457 heteratisine C22H33NO5 YPSAOPXJHSESSR-ATENDURSSA-N CO[C@H]1CC[C@@]2([C@@H]3[C@]41C(N(C2)CC)[C@H]([C@H]3O)[C@@]1([C@@H]2[C@H]4C[C@@H](CC1)OC2=O)O)C InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12-,13+,14-,15+,16-,17-,18?,20+,21-,22+/m1/s1 391.24 441735 BXGC0012458 biflorin C16H18O9 XTZWWMZDVUKEDJ-SPEJKDPOSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1 5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 354.1 441959 CHEMBL463312 BXGC0012459 6-O-malonyl-beta-methyl-D-glucopyranoside C10H16O9 JHZXMTZJWGLQRP-PMZAMSJHSA-N CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C10H16O9/c1-17-10-9(16)8(15)7(14)4(19-10)3-18-6(13)2-5(11)12/h4,7-10,14-16H,2-3H2,1H3,(H,11,12)/t4-,7-,8+,9-,10-/m1/s1 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]propanoic acid 280.08 5319243 BXGC0012460 [(9R,10R)-8,8-Dimethyl-10-(3-Methylbut-2-Enoyloxy)-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate C24H26O7 WKQRMUACBRBLQV-IULGZIFLSA-N C/C=C(\C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C24H26O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-12,21-22H,1-6H3/b14-7-/t21-,22-/m1/s1 [(9R,10R)-8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate 426.17 15945070 CHEMBL1345092 BXGC0012461 Leucosceptoside A C30H38O15 ZMYQRHSOVRDQDL-CPPDSBOHSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 638.22 10394343 50250350 CHEMBL450121 BXGC0012462 dihydrolicoisoflavone C20H20O6 BAEYWOSUJSUYFI-CQSZACIVSA-N CC(=CCc1c(O)ccc(c1O)[C@H]1COc2c(C1=O)c(O)cc(c2)O)C InChI=1S/C20H20O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-8,14,21-24H,4,9H2,1-2H3/t14-/m1/s1 356.13 134715142 BXGC0012463 Guignardone B C17H24O5 PBDZWPWWXYHYII-PRNVEUERSA-N O=C1C2=C(O[C@]3([C@@H](C2)[C@@H](CC3)C(O)(C)C)C)[C@@H]2C[C@@]1(O)CO2 InChI=1S/C17H24O5/c1-15(2,19)10-4-5-16(3)11(10)6-9-13(22-16)12-7-17(20,8-21-12)14(9)18/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1 308.16 50905843 CHEMBL3754295 BXGC0012464 n.a C20H26O6 UEIZIIBKVWSXIK-FOIQADDNSA-N CCO[C@@]([C@@H](c1ccc(c(c1)OC)O)CO)(c1ccc(c(c1)OC)O)C InChI=1S/C20H26O6/c1-5-26-20(2,14-7-9-17(23)19(11-14)25-4)15(12-21)13-6-8-16(22)18(10-13)24-3/h6-11,15,21-23H,5,12H2,1-4H3/t15-,20-/m1/s1 362.17 BXGC0012465 n.a C23H36O6 ZCQHIVUOFDKQRZ-KTQYOKFHSA-N COC(=O)/C/1=C\CC[C@@](C)(OC)[C@@H](O)CC/C(=C\C=C(\CC1)/C(C)C)/C(=O)OC InChI=1S/C23H36O6/c1-16(2)17-9-11-18(21(25)27-4)8-7-15-23(3,29-6)20(24)14-13-19(12-10-17)22(26)28-5/h8,10,12,16,20,24H,7,9,11,13-15H2,1-6H3/b17-10-,18-8-,19-12+/t20-,23+/m0/s1 408.25 BXGC0012466 Conkuressine C24H40N2 GPLGAQQQNWMVMM-JLGZHIAASA-N CN([C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18+,19+,20+,21-,22-,23-,24-/m0/s1 356.32 12303833 BXGC0012467 staminol D C31H36O10 XBLOXIMBZRFVEK-KPKFSDCZSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C(=O)[C@@]1(C)O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C InChI=1S/C31H36O10/c1-8-19-23(41-26(35)18-12-10-9-11-13-18)24-29(6)15-20(39-16(2)32)25(34)28(4,5)21(29)14-22(40-17(3)33)31(24,38)27(36)30(19,7)37/h8-13,15,19,21-24,37-38H,1,14H2,2-7H3/t19-,21-,22+,23+,24+,29-,30-,31-/m0/s1 [(2S,3S,4R,4aS,4bR,8aR,10R,10aR)-6,10-diacetyloxy-3-ethenyl-2,10a-dihydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,8a,9,10-hexahydrophenanthren-4-yl] benzoate 568.23 11455867 CHEMBL445435 BXGC0012468 PASAKBUMIN B C20H24O10 MOCOVNGOINOTNW-UHFFFAOYSA-N CC1=CC(=O)C(C2(C1CC1OC(=O)C(C3(C41C2C(O)(OC4)C(C13CO1)O)O)O)C)O InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3 424.14 13936699 BXGC0012469 n.a C50H78O16 OAOHWIZVTUTTNU-IMUKJHFISA-N CCCCOC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C(=O)C=C3[C@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C(=O)OCCCC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C50H78O16/c1-10-12-22-61-40(57)36-32(53)31(52)35(56)42(64-36)66-38-34(55)33(54)37(41(58)62-23-13-11-2)65-43(38)63-30-15-16-48(7)29(45(30,3)4)14-17-50(9)39(48)28(51)24-26-27-25-47(6,44(59)60)19-18-46(27,5)20-21-49(26,50)8/h24,27,29-39,42-43,52-56H 934.53 BXGC0012470 n.a C52H86O23 LOSNTJHBTWBJCC-CITGXLLFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-5 1078.56 BXGC0012471 swertiamarin C16H22O10 HEYZWPRKKUGDCR-QBXMEVCASA-N C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1 (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one 374.12 442435 CHEMBL456138 BXGC0012472 hexacosyl tetracosanoate C50H100O2 IMCKMHHQCQXGSC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-49H2,1-2H3 hexacosyl tetracosanoate 732.77 5315798 BXGC0012473 gamma-glutamyl-S-propyl cysteine C11H20N2O5S MTFUIXBAXHURMH-YUMQZZPRSA-N CCCSC[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O InChI=1S/C11H20N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h7-8H,2-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 (2S)-2-amino-5-[[(1R)-1-carboxy-2-propylsulfanylethyl]amino]-5-oxopentanoic acid 292.11 54090099 BXGC0012474 astilbin C21H22O11 ZROGCCBNZBKLEL-XEXNSLJOSA-N Oc1cc(O)c2c(c1)O[C@H]([C@H](C2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 (2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 10114809 BXGC0012475 (24R,25S)-3beta-[2-O-(4-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]-26-[2-O-(4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]ergosta-5-ene C70H118O37 DADCTORALTXQBZ-KIVYAYRESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H]([C@@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O InChI=1S/C70H118O37/c1-25(27(3)23-94-67-60(50(86)45(81)40(103-67)24-95-62-53(89)46(82)41(77)34(17-71)97-62)106-65-56(92)51(87)58(38(21-75)101-65)104-63-54(90)47(83)42(78)35(18-72)98-63)6-7-26(2)31-10-11-32-30-9-8-28-16-29(12-14-69(28,4)33(30)13-15-70(31,3 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)- 1550.74 16203400 BXGC0012476 Aloe emodin glucoside C21H20O10 KIZBWUUJNJEYCM-JNHRPPPUSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1 1-hydroxy-3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 432.11 5317644 CHEMBL454428 BXGC0012477 Soulieoside B C39H60O11 HOEACCWXJIUNFZ-PJDTTXJDSA-N CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C(=O)[C@H]1[C@@H]2[C@H](C)C[C@@H](O1)[C@@H](C(O)(C)C)OC(=O)C)C InChI=1S/C39H60O11/c1-19-16-23(32(35(6,7)45)48-21(3)41)49-29-27(19)36(8)14-15-39-18-38(39)13-12-26(50-33-30(47-20(2)40)28(43)22(42)17-46-33)34(4,5)24(38)10-11-25(39)37(36,9)31(29)44/h19,22-30,32-33,42-43,45H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27+,28+, 704.41 12096379 BXGC0012478 1-Phenyl-1,3,3-trimethylindan C18H20 ICLPNZMYHDVKKI-UHFFFAOYSA-N CC1(CC(c2c1cccc2)(C)C)c1ccccc1 InChI=1S/C18H20/c1-17(2)13-18(3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)17/h4-12H,13H2,1-3H3 1,1,3-trimethyl-3-phenyl-2H-indene 236.16 19793 BXGC0012479 6-PHENYLUNDECANE C17H28 WCABIRIFXVXGQH-UHFFFAOYSA-N CCCCCC(c1ccccc1)CCCCC InChI=1S/C17H28/c1-3-5-8-12-16(13-9-6-4-2)17-14-10-7-11-15-17/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3 undecan-6-ylbenzene 232.22 20660 BXGC0012480 ludongnin G C21H30O5 YPVJSAYFTDREBJ-KAQOAFHOSA-N CO[C@@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1CC[C@H](C2)[C@@H](C3=O)C)C InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13+,14-,15+,17+,19-,20+,21-/m0/s1 362.21 11417148 CHEMBL511568 BXGC0012481 (2R,3R,4S)-2-(((R)-2-Hydroxy-1-Phenylethylamino)Methyl)Pyrrolidine-3,4-Diol C13H20N2O3 OGMKEJTXCCFISS-MROQNXINSA-N OC[C@@H](c1ccccc1)NC[C@H]1NC[C@@H]([C@@H]1O)O InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1 (2R,3R,4S)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol 252.15 11425273 GB1 50168988 CHEMBL425723 BXGC0012482 2-ethylhex-2-en-1-al C8H14O PYLMCYQHBRSDND-UHFFFAOYSA-N CCCC=C(C=O)CC InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3 2-ethylhex-2-enal 126.1 12582 CHEMBL3181995 BXGC0012483 Piperitol C20H20O6 VBIRCRCPHNUJAS-AFHBHXEDSA-N COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1 4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol 356.13 10247670 CHEMBL1688935 BXGC0012484 n.a C21H18O11 YFWMSXQNCPRTKO-ZUGPOPFOSA-N OC(=O)[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O11/c22-9-6-11(24)17(31-21-16(27)14(25)15(26)19(32-21)20(28)29)18-13(9)10(23)7-12(30-18)8-4-2-1-3-5-8/h1-7,14-16,19,21-22,24-27H,(H,28,29)/t14-,15-,16+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 446.08 14180785 CHEMBL3397954 BXGC0012485 4''-O-Acetylsaikosaponin a C44H70O14 PAEBOQPQAZCVKP-TVYJJVMUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)O)O InChI=1S/C44H70O14/c1-22-30(49)35(58-36-32(51)31(50)34(55-23(2)47)24(19-45)56-36)33(52)37(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1 822.48 101690814 BXGC0012486 Excisanin A C20H30O5 NFENNPKUXFGPST-WEMBNSTNSA-N O[C@H]1C[C@H]2[C@]3(C)[C@@H](O)CCC([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1 350.21 11772488 CHEMBL480677 BXGC0012487 n.a C40H58O4 UOFVIYXYKMPTKC-SHYLTWGGSA-N C/C(=C\C=C\C(=C/C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(C)(C)C[C@H](C[C@@]1(C)O)O)/C)/C InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-23,33-34,41-43H,24-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-23-,35-22-/t33-, 602.43 BXGC0012488 Atrotosterone C C28H44O8 NDWGRONXKHTPNQ-VCSIHVNPSA-N O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](CC(=C)C(O)(C)C)O)(O)C InChI=1S/C28H44O8/c1-14(24(2,3)34)9-22(33)27(6,35)21-7-8-28(36)16-11-17(29)15-10-18(30)19(31)12-25(15,4)23(16)20(32)13-26(21,28)5/h11,15,18-23,30-36H,1,7-10,12-13H2,2-6H3/t15-,18+,19-,20+,21-,22+,23+,25-,26+,27+,28+/m0/s1 (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 508.3 15839579 BXGC0012489 methylbenzoyl formate C9H8O3 ZAEFHXWWOCVZKR-UHFFFAOYSA-N O=COC(=O)c1ccccc1C InChI=1S/C9H8O3/c1-7-4-2-3-5-8(7)9(11)12-6-10/h2-6H,1H3 formyl 2-methylbenzoate 164.05 20063091 BXGC0012490 n.a C15H20O10 NULTZDVVDLXXAM-BJIWRROBSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2OC)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O10/c1-22-13-7(17)3-6(14(21)23-2)4-8(13)24-15-12(20)11(19)10(18)9(5-16)25-15/h3-4,9-12,15-20H,5H2,1-2H3/t9-,10-,11+,12-,15-/m1/s1 360.11 BXGC0012491 mastigophorene A C30H42O4 TZWQPPFRZCEUCT-LOYHVIPDSA-N Cc1cc(c(c(c1c1c(C)cc(c(c1O)O)[C@@]1(C)CCCC1(C)C)O)O)[C@@]1(C)CCCC1(C)C InChI=1S/C30H42O4/c1-17-15-19(29(7)13-9-11-27(29,3)4)23(31)25(33)21(17)22-18(2)16-20(24(32)26(22)34)30(8)14-10-12-28(30,5)6/h15-16,31-34H,9-14H2,1-8H3/t29-,30-/m1/s1 3-[2,3-dihydroxy-6-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]phenyl]-4-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol 466.31 10434712 BXGC0012492 n.a C23H36O7 HYGQABJPKDJZNQ-DWXMRTLXSA-N COC(=O)C(=C)[C@@H]1CC[C@@](C)(O)[C@@H](CC[C@](/C=C/C[C@]2([C@H](C1)O2)C)(C)O)OC(=O)C InChI=1S/C23H36O7/c1-15(20(25)28-6)17-8-13-22(4,27)18(29-16(2)24)9-12-21(3,26)10-7-11-23(5)19(14-17)30-23/h7,10,17-19,26-27H,1,8-9,11-14H2,2-6H3/b10-7+/t17-,18-,19+,21-,22-,23+/m1/s1 methyl 2-[(1S,3R,6R,7R,10S,11E,14S)-7-acetyloxy-6,10-dihydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-11-en-3-yl]prop-2-enoate 424.25 46193473 BXGC0012493 1-phenylcyclohex-1-ene C12H14 WCMSFBRREKZZFL-UHFFFAOYSA-N C1CCC(=CC1)c1ccccc1 InChI=1S/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2 cyclohexen-1-ylbenzene 158.11 13043 BXGC0012494 Caryophyllene oxide C15H24O NVEQFIOZRFFVFW-GUIRCDHDSA-N C=C1CC[C@@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1 220.18 1742211 CHEMBL399036 BXGC0012495 (1S)-3-Methyl-6alpha-isopropyl-3-cyclohexene-1beta-ol C10H18O UDQXLNRIDGDFAR-ZJUUUORDSA-N CC1=CC[C@@H]([C@H](C1)O)C(C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h4,7,9-11H,5-6H2,1-3H3/t9-,10+/m1/s1 (1S,6R)-3-methyl-6-propan-2-ylcyclohex-3-en-1-ol 154.14 21604552 BXGC0012496 13-epi-sclareol C20H36O2 XVULBTBTFGYVRC-GRLGQGAKSA-N C=C[C@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1 (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 308.27 7093249 CHEMBL464176 BXGC0012497 Tecleaverdoornine C18H17NO5 DVYGQAMJPXHFED-UHFFFAOYSA-N COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O InChI=1S/C18H17NO5/c1-9(2)4-5-10-12-13(14(20)17-16(10)23-8-24-17)19-18-11(6-7-22-18)15(12)21-3/h4,6-7,20H,5,8H2,1-3H3 327.11 152710 CHEMBL572482 BXGC0012498 sarcostin C21H34O6 WIOBOUWMWWLZKG-QBZJCNLTSA-N O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](O)[C@]2([C@]3(O)CC[C@@]2(O)[C@@H](O)C)C)O)C1)C InChI=1S/C21H34O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h4,12,14-16,22-27H,5-11H2,1-3H3/t12-,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1 (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,12,14,17-pentol 382.24 46173994 BXGC0012499 n.a C20H24O6 NKPVHABUNKIXAV-ZJTAJZJASA-N OO[C@H](C(=C)C)C[C@@H](/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/C)O InChI=1S/C20H24O6/c1-12(2)17(26-23)10-15(21)13(3)8-9-24-18-11-19(22)25-16-7-5-6-14(4)20(16)18/h5-8,11,15,17,21,23H,1,9-10H2,2-4H3/b13-8+/t15-,17-/m0/s1 360.16 BXGC0012500 7-Dehydroxyzaluzioside C17H24O10 LSKCMNWGAHRXNA-LPGRTNKPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5,8-14,16-22H,1,3-4H2,2H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 methyl (1S,4aS,5R,7aS)-5-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 388.14 70686274 CHEMBL2048527 BXGC0012501 n.a C19H26O10 DZMYOBBWRZTUTA-UUOPEYFDSA-N C=Cc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O10/c1-2-9-3-5-10(6-4-9)28-19-17(25)15(23)14(22)12(29-19)8-27-18-16(24)13(21)11(20)7-26-18/h2-6,11-25H,1,7-8H2/t11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1 414.15 BXGC0012502 Tinophylloloside C27H36O11 MQTGQGFLTYWGDL-HMAXOINASA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C(=O)OC)[C@]3([C@@H](C2)[C@]2(C)C[C@H](OC(=O)[C@H]2CC3)c2ccoc2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H36O11/c1-26-6-4-15-24(33)37-17(13-5-7-35-12-13)10-27(15,2)19(26)9-14(8-16(26)23(32)34-3)36-25-22(31)21(30)20(29)18(11-28)38-25/h5,7-8,12,14-15,17-22,25,28-31H,4,6,9-11H2,1-3H3/t14-,15+,17-,18+,19+,20+,21-,22+,25+,26-,27+/m0/s1 methyl (2S,4aS,6aR,9R,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate 536.23 15694364 BXGC0012503 Trigonostemine B C22H17N3O3 WPMVYZFRMATFJA-UHFFFAOYSA-N COc1ccc2c(c1)[nH]cc2C(=O)c1nccc2c1[nH]c1c2ccc(c1)OC InChI=1S/C22H17N3O3/c1-27-12-4-6-15-17(11-24-18(15)9-12)22(26)21-20-16(7-8-23-21)14-5-3-13(28-2)10-19(14)25-20/h3-11,24-25H,1-2H3 (6-methoxy-1H-indol-3-yl)-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone 371.13 57345602 CHEMBL1957109 BXGC0012504 n.a C26H43NO6 VWYQWWYODNKZAS-ZAUDRUAFSA-N COC[C@]12CCC(C34C2[C@@H](OC)[C@H](C3N(C1)CC)[C@@]1(C2C4CC([C@H]2OC)[C@H](C1)OC)O)OC InChI=1S/C26H43NO6/c1-7-27-12-24(13-29-2)9-8-17(31-4)26-15-10-14-16(30-3)11-25(28,18(15)20(14)32-5)19(23(26)27)21(33-6)22(24)26/h14-23,28H,7-13H2,1-6H3/t14?,15?,16-,17?,18?,19+,20+,21-,22?,23?,24-,25+,26?/m0/s1 465.31 5316859 BXGC0012505 2'-O-methylabronisoflavone C17H14O5 MNTFQBBYPKFUJE-UHFFFAOYSA-N COc1ccccc1c1coc2c(c1=O)c(O)c(c(c2)O)C InChI=1S/C17H14O5/c1-9-12(18)7-14-15(16(9)19)17(20)11(8-22-14)10-5-3-4-6-13(10)21-2/h3-8,18-19H,1-2H3 5,7-dihydroxy-3-(2-methoxyphenyl)-6-methylchromen-4-one 298.08 5482494 CHEMBL496643 BXGC0012506 lophophorine C13H17NO3 PNFBXEKHLUDPIM-QMMMGPOBSA-N COc1cc2CCN([C@H](c2c2c1OCO2)C)C InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1 (9S)-4-methoxy-8,9-dimethyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline 235.12 442315 BXGC0012507 2,7,7-trimethylcyclohepta-2,4-dienone C10H14O OPQCAZJRIRHZQK-UHFFFAOYSA-N CC1=CC=CCC(C1=O)(C)C InChI=1S/C10H14O/c1-8-6-4-5-7-10(2,3)9(8)11/h4-6H,7H2,1-3H3 2,7,7-trimethylcyclohepta-2,4-dien-1-one 150.1 85794676 BXGC0012508 Lespecyrtin E7 C21H22O6 SEIHXYPYVZURAM-SVIJTADQSA-N COc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1cc1c(c2)OC([C@@H](C1)O)(C)C InChI=1S/C21H22O6/c1-21(2)19(23)5-10-4-12-16(8-15(10)27-21)25-9-13-11-6-18(24-3)14(22)7-17(11)26-20(12)13/h4,6-8,13,19-20,22-23H,5,9H2,1-3H3/t13-,19+,20-/m0/s1 370.14 25208433 CHEMBL550232 BXGC0012509 n.a C27H45NO2 IRRHFODGOMSPEE-QVOHAWANSA-N C[C@@H]1CC[C@H](NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19-,20-,21+,22+,23+,24-,25+,26+,27+/m1/s1 415.35 BXGC0012510 Gypenoside XXIX C40H66O12 ZJPSMWUOOWJQFT-ODNTZTBYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(CCC=C(C)C)O)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H66O12/c1-21(2)8-7-9-24(43)22-12-15-38(5)23(22)10-11-28-39(38,6)16-13-27-37(3,4)29(14-17-40(27,28)20-42)51-36-34(30(45)25(44)19-49-36)52-35-33(48)32(47)31(46)26(18-41)50-35/h8,20,22-36,41,43-48H,7,9-19H2,1-6H3/t22?,23?,24?,25-,26-,27?,28?,29?, 3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(1-hydroxy-5-methylhex-4-enyl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 738.46 11968572 BXGC0012511 Rubrosterone C19H26O5 OMQCWEJQYPUGJG-XZHGEWTNSA-N O=C1C=C2C([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1=O)C InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10?,12-,14+,15-,17+,18+,19+/m0/s1 (2S,3R,5R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione 334.18 10042510 BXGC0012512 Benzoylaconine C32H45NO10 DHJXZSFKLJCHLH-DOAVBYFASA-N COC[C@@]12CN(CC)[C@@H]3[C@]4(C2C(OC)[C@H]3[C@@]2(C3C4C[C@@](C3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@@H](C[C@H]1O)OC InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17?,18-,19-,20?,21-,22?,23?,24+,25+,26?,27+,29+,30- 603.3 42616714 BXGC0012513 RADIATIN C19H24O6 UAGDSHSRQZJWSQ-UHFFFAOYSA-N O=C1OC2C(C1C)C(OC(=O)C(=C)C)C1(C(C(C2O)C)C=CC1=O)C InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3 (4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 2-methylprop-2-enoate 348.16 494180 BXGC0012514 kansuiphorin B C54H90O10 DQVMDPSQAAGKSN-LZYXWQDISA-N CCCCCCCCCCCCCCCC(=O)OC[C@@]12O[C@@H]1[C@@H]1C(=O)[C@@]3([C@@]([C@@H]2O)(O)[C@@H](OC(=O)C(C(C)C)C)C(=C3)C)[C@@H](C[C@@]2([C@H]1C2(C)C)OC(=O)CCCCCCCCCCC)C InChI=1S/C54H90O10/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-41(55)61-36-52-47(64-52)43-44-50(8,9)53(44,63-42(56)33-31-29-27-24-19-17-15-13-11-2)35-39(6)51(45(43)57)34-38(5)46(54(51,60)49(52)59)62-48(58)40(7)37(3)4/h34,37,39-40,43-44,46-47,49,59-60H,10 898.65 44576012 CHEMBL454542 BXGC0012515 n.a C21H20O12 XSSVMGXVGVASHY-AMWZKJLXSA-N Oc1ccc(cc1)c1oc2c(O)c(O)c(c(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C21H20O12/c1-6-10(23)13(26)17(30)21(31-6)33-20-12(25)9-11(24)14(27)15(28)16(29)19(9)32-18(20)7-2-4-8(22)5-3-7/h2-6,10,13,17,21-24,26-30H,1H3/t6-,10-,13+,17+,21-/m0/s1 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 464.1 10961589 BXGC0012516 n.a C38H44O9 CNLRVNKFKWLFJE-LRMKSWRHSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1O[C@@]1(C)CC[C@H]([C@@H]2[C@@H]1O)C(=C)C)O)C InChI=1S/C38H44O9/c1-17(2)9-10-22-30-26(25-21(18(3)4)12-13-36(8,45-30)33(25)42)29(40)27-28(39)23-15-20-16-24-35(6,7)47-37(32(20)41,14-11-19(5)34(43)44)38(23,24)46-31(22)27/h9,11,15,20-21,24-25,33,40,42H,3,10,12-14,16H2,1-2,4-8H3,(H,43,44)/b19-11-/t20-,21+ 644.3 BXGC0012517 Catechin tetramer C60H50O24 QFLMUASKTWGRQE-CPKTYMGRSA-N Oc1cc(O)c2c(c1)OC([C@H]([C@@H]2c1c(O)cc(c2c1OC(c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1OC(c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1OC([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-4 (3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro- 1154.27 101236698 BXGC0012518 littorachalcone C30H26O8 OCIOEDQDLZEZRK-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)CCc1ccc(cc1)Oc1ccc(cc1O)CCC(=O)c1ccc(cc1O)O InChI=1S/C30H26O8/c31-20-6-10-23(27(35)16-20)25(33)12-3-18-1-8-22(9-2-18)38-30-14-5-19(15-29(30)37)4-13-26(34)24-11-7-21(32)17-28(24)36/h1-2,5-11,14-17,31-32,35-37H,3-4,12-13H2 1-(2,4-dihydroxyphenyl)-3-[4-[4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-hydroxyphenoxy]phenyl]propan-1-one 514.16 10029455 BXGC0012519 Brassicin C22H22O12 YCUNOXSUHVGZRI-XMHBHJPISA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 6455477 CHEMBL2392476 BXGC0012520 (-)-Nissolin C16H14O5 FPRVFTCYJRERLF-FZMZJTMJSA-N COc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O InChI=1S/C16H14O5/c1-19-16-12(18)5-4-9-11-7-20-13-6-8(17)2-3-10(13)14(11)21-15(9)16/h2-6,11,14,17-18H,7H2,1H3/t11-,14-/m0/s1 (6aR,11aR)-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 286.08 442812 BXGC0012521 1-Methyl-4-methylethenylcyclohexene C10H16 YTTNUNRNRDQUKQ-ONEGZZNKSA-N C/C=C/C1CCC(=CC1)C InChI=1S/C10H16/c1-3-4-10-7-5-9(2)6-8-10/h3-5,10H,6-8H2,1-2H3/b4-3+ 1-methyl-4-[(E)-prop-1-enyl]cyclohexene 136.13 5319725 BXGC0012522 Kingiside C17H24O11 QZCJFXSHMSZCLH-QAPDQXECSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)OC(=O)C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9,11-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,9+,11+,12+,13-,14+,16-,17-/m0/s1 methyl (1S,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate 404.13 12304884 BXGC0012523 Mandarone A C20H26O3 VWUIHEHESVHLRX-FXAWDEMLSA-N CC(c1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CCC(=O)C3(C)C)C InChI=1S/C20H26O3/c1-11(2)12-8-13-14(9-15(12)21)20(5)7-6-18(23)19(3,4)17(20)10-16(13)22/h8-9,11,17,21H,6-7,10H2,1-5H3/t17-,20+/m0/s1 (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione 314.19 182295 BXGC0012524 Erythrodiol C30H50O2 PSZDOEIIIJFCFE-OSQDELBUSA-N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 442.38 101761 50218200 CHEMBL400074 BXGC0012525 methyl jasmonate C13H20O3 GEWDNTWNSAZUDX-XKFHPXPTSA-N CC/C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11-/m1/s1 methyl 2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate 224.14 6432008 BXGC0012526 Ergosterol peroxide C28H44O3 VXOZCESVZIRHCJ-SSMQBEIBSA-N O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C=C[C@@H](C(C)C)C)C)C)C=C3)C InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 428.33 233185 BXGC0012527 14-Octacosanol C28H58O JBKPMCOKLJUDQU-UHFFFAOYSA-N CCCCCCCCCCCCCCC(CCCCCCCCCCCCC)O InChI=1S/C28H58O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3 octacosan-14-ol 410.45 5320252 BXGC0012528 LoukacinolB C15H20O4 KTGHJWMKLMSJIQ-KJWHEZOQSA-N OC[C@@]12O[C@@]34O[C@@H]1CC[C@]2(C)[C@@]3(C)CC(=O)C(=C4)C InChI=1S/C15H20O4/c1-9-6-15-13(3,7-10(9)17)12(2)5-4-11(18-15)14(12,8-16)19-15/h6,11,16H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m1/s1 264.14 10825510 CHEMBL520763 BXGC0012529 Gentianadine C8H7NO2 SIIDHCZFMSEKDS-UHFFFAOYSA-N O=C1OCCc2c1cncc2 InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2 3,4-dihydropyrano[3,4-c]pyridin-1-one 149.05 442532 BXGC0012530 Cynanoside E C42H64O16 HSJIBYPSTQHJEF-BFVXJHJWSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@]1([C@H](OC3=O)CO2)O)C InChI=1S/C42H64O16/c1-20-36(44)29(47-6)14-34(52-20)57-38-22(3)54-35(16-31(38)49-8)58-37-21(2)53-33(15-30(37)48-7)55-28-13-23-9-11-25-26(40(23,4)17-27(28)43)12-10-24-18-50-41(5)42(24,46)32(19-51-41)56-39(25)45/h9,18,20-22,25-38,43-44,46H,10-17,19H2,1-8H3/t 824.42 11354844 BXGC0012531 n.a C56H92O27 QERHBVOJJKVACB-WFSGAHTASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O) InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)8 1196.58 101826551 BXGC0012532 lappaconitine C32H44N2O8 NWBWCXBPKTTZNQ-BAERZWJTSA-N CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+, 584.31 441743 BXGC0012533 2,6-Dimethylheptadecane C19H40 RHDKKTYWDZUSCS-UHFFFAOYSA-N CCCCCCCCCCCC(CCCC(C)C)C InChI=1S/C19H40/c1-5-6-7-8-9-10-11-12-13-16-19(4)17-14-15-18(2)3/h18-19H,5-17H2,1-4H3 2,6-dimethylheptadecane 268.31 545603 BXGC0012534 Kaura-16-ene-7beta,19-diol 7-acetate C22H34O3 AEEKIKNDLRNSJD-CSGHFTSRSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@H](OC(=O)C)[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-23)18(21)10-19(22)25-15(2)24/h16-19,23H,1,5-13H2,2-4H3/t16-,17+,18-,19+,20-,21+,22+/m1/s1 346.25 101615200 BXGC0012535 8Alpha-Hydroxylabda-13(16),14-Dien-19-Yl-(E)-Coumarate C29H40O4 LXORINFASUBZBQ-JXZRNQGZSA-N C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11+/t24-,25+,27+,28-,29+/m0/s1 [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 452.29 14138895 CHEMBL1689215 BXGC0012536 ARALIASAPONIN IV C53H86O22 OXVYRBXTKPWUPC-ONAHVQKTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H86O22/c1-48(2)14-16-53(47(67)75-45-40(66)37(63)34(60)27(20-55)70-45)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)72-46-42(74-43-38(64)32(58)25(57)22-68-43)41(35(61)28(21-56)71-46)73-44-39(65)36(62)33(59)26(19-5 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2 1074.56 76326994 CHEMBL2272140 BXGC0012537 quassidine A C29H26N4O3 MQTKEFAXTQTDJF-HZPDHXFCSA-N COc1cccc2c1[nH]c1c2c(OC)cnc1[C@@H]1CC[C@H]1c1ncc(c2c1[nH]c1c2cccc1)OC InChI=1S/C29H26N4O3/c1-34-20-10-6-8-18-24-22(36-3)14-31-27(29(24)33-25(18)20)16-12-11-15(16)26-28-23(21(35-2)13-30-26)17-7-4-5-9-19(17)32-28/h4-10,13-16,32-33H,11-12H2,1-3H3/t15-,16-/m1/s1 4,8-dimethoxy-1-[(1R,2R)-2-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)cyclobutyl]-9H-pyrido[3,4-b]indole 478.2 46184320 CHEMBL1087520 BXGC0012538 Jasnudifloside J C26H38O12 GWTDMDFFRRXQGH-VWWGNFNJSA-N C/C=C\1/[C@@H](OC=C2[C@H]1CC(=O)OC[C@H]1[C@H]([C@H](COC2=O)C)C[C@@H]([C@@H]1C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H38O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(28)5-14(16)11(2)8-35-24(33)17(15)10-36-25(13)38-26-23(32)22(31)21(30)19(7-27)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3/b13-4+/t11-,12+,14-,15-,16+,18-,19+,21+,22-,23+,25-,26-/m0/s1 542.24 102510587 BXGC0012539 n.a C28H32O16 UIDGLYUNOUKLBM-ZLEZCFKXSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 12313122 BXGC0012540 Cyclovirobuxine C26H46N2O GMNAPBAUIVITMI-LVCLPGPWSA-N CNC([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)NC)C)C InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16?,17-,18+,19+,20-,21+,23-,24+,25-,26+/m1/s1 402.36 57336524 BXGC0012541 2-butoxyethyl linoleate C24H44O3 HOPWAAYGPGJTDW-UTJQPWESSA-N CCCCOCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C24H44O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h9-10,12-13H,3-8,11,14-23H2,1-2H3/b10-9-,13-12- 2-butoxyethyl (9Z,12Z)-octadeca-9,12-dienoate 380.33 87553426 BXGC0012542 n.a C20H24O6 LEDWNNAHTKTAEH-YRBQZKPLSA-N C/C=C(\C(=O)O[C@H]1CC(=C2[C@]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)(O)C(=CC2=O)C)C)/C InChI=1S/C20H24O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h6,8,12,14-15,17,24H,7H2,1-5H3/b9-6-/t12-,14-,15+,17-,20+/m0/s1 360.16 BXGC0012543 2-Hydroxyisodavanone D C15H24O3 WQUKMIHCFQFPQG-BSCSQGBWSA-N C=C[C@@]1(C)CC[C@H](O1)[C@@H](C(=O)/C=C/C(O)(C)C)C InChI=1S/C15H24O3/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11-,13+,15+/m1/s1 (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one 252.17 12132773 BXGC0012544 stigmasta-5,22-dien-3-ol C29H48O HCXVJBMSMIARIN-WWUFFIEYSA-N CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2CC=C2C1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 (3S)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 6432745 BXGC0012545 n.a C20H30N2O3 WSSVDOWLXBYLHU-YBRVUSPGSA-N C/C=C(/C(=O)O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@H](C2)[C@H]2N(C1=O)CCCC2)\C InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-15-7-9-21-12-14-10-16(18(21)11-15)19(23)22-8-5-4-6-17(14)22/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15+,16+,17+,18-/m1/s1 346.23 BXGC0012546 (R)-Suspensaside C29H36O16 IAXBXCJUSPUULA-OLUAFTSTSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](c1ccc(c(c1)O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H36O16/c1-12-22(36)23(37)25(39)28(43-12)42-11-20-27(45-21(35)7-3-13-2-5-15(30)17(32)8-13)24(38)26(40)29(44-20)41-10-19(34)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-34,36-40H,10-11H2,1H3/b7-3+/t12-,19-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 [(2R,3S,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 102228838 BXGC0012547 Gypenoside LIV C41H70O13 ACBHUXKWIVNLOD-PFJNLRSHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(CCC=C(C)C)(O)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O13/c1-21(2)9-8-13-40(7,50)22-10-14-39(6)29(22)23(44)17-27-38(39,5)15-11-26-37(3,4)28(12-16-41(26,27)20-43)53-36-34(30(46)24(45)19-51-36)54-35-33(49)32(48)31(47)25(18-42)52-35/h9,22-36,42-50H,8,10-20H2,1-7H3/t22?,23?,24-,25+,26?,27?,28?,29? (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[[12-hydroxy-10-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxan 770.48 11968534 BXGC0012548 Phyllanemblinin F C27H26O20 BNFJLSCQEIACTE-MVZZZYAMSA-N OC(=O)CC([C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H26O20/c28-9-1-6(2-10(29)16(9)33)24(41)47-27-21(38)20(37)18(35)12(45-27)5-44-25(42)8(4-13(31)32)15-14-7(3-11(30)17(34)19(14)36)26(43)46-22(15)23(39)40/h1-3,8,12,15,18,20-22,27-30,33-38H,4-5H2,(H,31,32)(H,39,40)/t8?,12-,15+,18-,20+,21-,22+,27+/ (3S,4S)-4-[3-carboxy-1-oxo-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methoxy]propan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid 670.1 101151869 BXGC0012549 (3S)-16,17-Didehydrofalcarinol C17H22O JRLHSTVTOOELAF-MQNTZWLQSA-N C=CCCCCC/C=C\CC#CC#C[C@H](C=C)O InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m0/s1 (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol 242.17 5469785 CHEMBL465006 BXGC0012550 n.a C20H34O3 HRURXHCQQKLODO-NNCOEODRSA-N C/C=C(/[C@@H]1C[C@H]2[C@@](O1)(C)C[C@H]([C@@H]1[C@]2(C)[C@H](O)CCC1(C)C)O)\C InChI=1S/C20H34O3/c1-7-12(2)14-10-15-19(5,23-14)11-13(21)17-18(3,4)9-8-16(22)20(15,17)6/h7,13-17,21-22H,8-11H2,1-6H3/b12-7+/t13-,14+,15+,16-,17+,19-,20+/m1/s1 322.25 BXGC0012551 5,4'-Dihydroxy-7-[6-O-(3-O-acetyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]flavone C29H32O15 WXBYVUCALCQKLS-MRBYITRJSA-N CC(=O)O[C@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]([C@@H]1O)C InChI=1S/C29H32O15/c1-11-22(34)27(41-12(2)30)26(38)28(40-11)39-10-20-23(35)24(36)25(37)29(44-20)42-15-7-16(32)21-17(33)9-18(43-19(21)8-15)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24-,25+,26+,27+,28+,29+/m0/s1 [(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate 620.17 11250565 CHEMBL465135 BXGC0012552 corchoroside A C29H42O9 QBILRDAMJUPXCX-PXLUOVCNSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1CC(O)[C@@H](C(O1)C)O InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16?,18-,19+,20-,21+,22?,24-,25+,26+,27-,28-,29-/m0/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 534.28 56840797 BXGC0012553 (R)-2,3-Dihydro-7-demethylrobustigenin C18H18O7 DWYGHGCLIOYRFR-NSHDSACASA-N COc1cc(OC)c(cc1[C@@H]1COc2c(C1=O)c(O)cc(c2)O)OC InChI=1S/C18H18O7/c1-22-13-7-15(24-3)14(23-2)6-10(13)11-8-25-16-5-9(19)4-12(20)17(16)18(11)21/h4-7,11,19-20H,8H2,1-3H3/t11-/m0/s1 (3R)-5,7-dihydroxy-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one 346.11 12971610 BXGC0012554 4-Hydroxy-3,5-Dimethoxy-4-(2-Oxopropyl)Cyclohexa-2,5-Dien-1-One C11H14O5 KMNCHTPRXWQOIZ-UHFFFAOYSA-N COC1=CC(=O)C=C(C1(O)CC(=O)C)OC InChI=1S/C11H14O5/c1-7(12)6-11(14)9(15-2)4-8(13)5-10(11)16-3/h4-5,14H,6H2,1-3H3 4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one 226.08 241783 CHEMBL477855 BXGC0012555 Cherimolacyclopeptide G C38H56N8O9 RCLUPZYCRSJKQW-BNXWCBMGSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](C)N=C(O)CN=C([C@H]2N(C(=O)[C@@H](N=C([C@@H](N=C1O)Cc1ccc(cc1)O)O)C)CCC2)O)C(C)C)C InChI=1S/C38H56N8O9/c1-7-21(4)31-36(53)42-26(18-24-12-14-25(47)15-13-24)33(50)41-23(6)37(54)45-16-8-10-27(45)34(51)39-19-29(48)40-22(5)32(49)43-30(20(2)3)38(55)46-17-9-11-28(46)35(52)44-31/h12-15,20-23,26-28,30-31,47H,7-11,16-19H2,1-6H3,(H,39,51)(H,40,48) 768.42 11585828 BXGC0012556 n.a C34H36O6 SCMZVYCEBFUYQW-JJHRHQKCSA-N O=C(c1ccccc1)OC[C@@]1(C)CCC[C@]2([C@@]1(O)[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@@H]2Cc2c(C1=C)cco2)C InChI=1S/C34H36O6/c1-22-25-15-18-38-28(25)20-27-26(22)19-29(40-31(36)24-13-8-5-9-14-24)34(37)32(2,16-10-17-33(27,34)3)21-39-30(35)23-11-6-4-7-12-23/h4-9,11-15,18,26-27,29,37H,1,10,16-17,19-21H2,2-3H3/t26-,27-,29+,32+,33+,34+/m0/s1 [(4R,4aS,5R,6aR,11aS,11bR)-5-benzoyloxy-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl benzoate 540.25 10951647 BXGC0012557 Robinetinidol-(4beta-8)-gallocatechin C30H26O13 KQBOEJCDGYYZJZ-SKJPFCOYSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O13/c31-12-1-2-13-22(7-12)42-29(11-5-19(36)26(40)20(37)6-11)27(41)23(13)24-16(33)9-15(32)14-8-21(38)28(43-30(14)24)10-3-17(34)25(39)18(35)4-10/h1-7,9,21,23,27-29,31-41H,8H2/t21-,23+,27-,28+,29+/m0/s1 (2R,3S)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 594.14 102400062 BXGC0012558 n.a C15H24O3 YORRHCZTHOSEJZ-FVWHFSBDSA-N C[C@@H]([C@H]1C[C@H](O)C(=CC1=O)C)CC/C=C(/CO)\C InChI=1S/C15H24O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7,11,13-14,16-17H,4,6,8-9H2,1-3H3/b10-5+/t11-,13-,14+/m1/s1 252.17 BXGC0012559 Tricin 7-(6-rhamnosyl)glucoside C29H34O16 XQKBGHNKHIYCQA-NLHBWZQLSA-N COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H34O16/c1-10-21(32)24(35)26(37)28(42-10)41-9-19-23(34)25(36)27(38)29(45-19)43-12-6-13(30)20-14(31)8-15(44-16(20)7-12)11-4-17(39-2)22(33)18(5-11)40-3/h4-8,10,19,21,23-30,32-38H,9H2,1-3H3/t10-,19+,21-,23+,24+,25-,26+,27+,28+,29+/m0/s1 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 638.18 100925474 BXGC0012560 JEWBTTPLZBTNTA-VOTSOKGWSA-N C15H22O JEWBTTPLZBTNTA-VOTSOKGWSA-N CC(=C)/C=C/C12OC2(C)CC(C2C1C2)(C)C InChI=1S/C15H22O/c1-10(2)6-7-15-12-8-11(12)13(3,4)9-14(15,5)16-15/h6-7,11-12H,1,8-9H2,2-5H3/b7-6+ 218.17 5369926 BXGC0012561 N-(2-Methylaminobenzoyl)tryptamine C18H19N3O ALKZZCZKVMJWBG-UHFFFAOYSA-N CNc1ccccc1C(=NCCc1c[nH]c2c1cccc2)O InChI=1S/C18H19N3O/c1-19-16-8-4-3-7-15(16)18(22)20-11-10-13-12-21-17-9-5-2-6-14(13)17/h2-9,12,19,21H,10-11H2,1H3,(H,20,22) N-[2-(1H-indol-3-yl)ethyl]-2-(methylamino)benzamide 293.15 5319506 BXGC0012562 (20S,23S,24R)-20,25-Epoxy-3beta-[(2-O,6-O-di-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]dammarane-12beta,23,24-triol C46H78O18 MHJGIILTHJAIRY-KANWYQKQSA-N O[C@@H]1[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H](C(O1)(C)C)O)C)C InChI=1S/C46H78O18/c1-41(2)26-10-14-44(6)27(15-21(47)29-20(9-13-45(29,44)7)46(8)16-22(48)37(57)42(3,4)64-46)43(26,5)12-11-28(41)62-40-36(63-39-35(56)31(52)24(50)18-59-39)33(54)32(53)25(61-40)19-60-38-34(55)30(51)23(49)17-58-38/h20-40,47-57H,9-19H2,1-8H3/t (2S,3R,4S,5R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,4S,5R)-4,5-dihydroxy-2,6,6-trimethyloxan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydrox 918.52 21579924 BXGC0012563 Yuanhunine C21H25NO4 PVYYNJAXBCIMNG-SVZXGPMESA-N COc1cc2c(cc1OC)CCN1C2[C@@H](C)c2c(C1)c(OC)c(cc2)O InChI=1S/C21H25NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20?/m0/s1 (13S)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol 355.18 11291216 BXGC0012564 n.a C27H42O13S2 ODZYKOCODGILSX-VYUXCLNLSA-L O[C@H]1[C@H](O[C@H]2C[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC=C3[C@@]3([C@@H]2C[C@H](CC3)OS(=O)(=O)[O-])C)C(=O)C)O[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)[O-])C InChI=1S/C27H42O13S2/c1-13(28)17-5-6-18-16-12-21(38-25-23(30)22(29)24(14(2)37-25)40-42(34,35)36)20-11-15(39-41(31,32)33)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,14-18,20-25,29-30H,5-7,9-12H2,1-4H3,(H,31,32,33)(H,34,35,36)/p-2/t14-,15+,16+,17-,18+,20-,21+,22-, [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate 636.19 21606640 BXGC0012565 1,1-Dimethyl-3-methylene-2-vinylcyclohexane C11H18 YRBXRKRLOGXJAN-UHFFFAOYSA-N C=CC1C(=C)CCCC1(C)C InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5,10H,1-2,6-8H2,3-4H3 2-ethenyl-1,1-dimethyl-3-methylidenecyclohexane 150.14 550088 BXGC0012566 palstatin C27H24O11 KIEFQALNZCXSHH-ZEQKJWHPSA-N OC[C@H]1Oc2c(OC)cc(cc2O[C@@H]1c1cc(OC)c(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C27H24O11/c1-33-19-6-13(7-20(34-2)25(19)32)26-23(11-28)38-27-21(35-3)4-12(5-22(27)37-26)17-10-16(31)24-15(30)8-14(29)9-18(24)36-17/h4-10,23,26,28-30,32H,11H2,1-3H3/t23-,26-/m1/s1 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]chromen-4-one 524.13 5323578 CHEMBL523569 BXGC0012567 n.a C15H20Br2O2 CPFUVETXJNUCPL-ATGSNQNLSA-N BrC1=C(C)C[C@H]2[C@]3(C1)[C@](C)(O)C=C[C@@](C3(C)C)(O2)Br InChI=1S/C15H20Br2O2/c1-9-7-11-14(8-10(9)16)12(2,3)15(17,19-11)6-5-13(14,4)18/h5-6,11,18H,7-8H2,1-4H3/t11-,13+,14-,15-/m0/s1 389.98 21773247 BXGC0012568 euphorbia factor L1 C32H40O8 SDGDWRYYHQOQOJ-JXAWBTAJSA-N O=C(OC1C(C)CC2(C1C(OC(=O)C)C1(CCC3C(/C=C(\C2=O)/C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14- 552.27 45934366 BXGC0012569 Asiaticoside F C48H78O18 KJNOFQIXRNJCSC-MYKCRJTGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O18/c1-21-10-15-48(17-16-46(6)24(30(48)22(21)2)8-9-28-44(4)13-12-29(51)45(5,20-50)27(44)11-14-47(28,46)7)43(60)66-42-37(58)34(55)32(53)26(64-42)19-61-40-38(59)35(56)39(25(18-49)63-40)65-41-36(57)33(54)31(52)23(3)62-41/h8,21-23,25-42,49-59H, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2, 942.52 53317001 CHEMBL1684591 BXGC0012570 austrobailignan 6 C20H24O4 QDDILOVMGWUNGD-ZIAGYGMSSA-N COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14-/m1/s1 4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol 328.17 13844305 CHEMBL4206271 BXGC0012571 n.a C19H26O6 JBJSUETZPQOLDN-LKMJIRPGSA-N O=C(C(=C)C)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H]1[C@@](C)(O)CC[C@H]2O)C InChI=1S/C19H26O6/c1-9(2)16(21)25-14-13-10(3)17(22)24-11(13)8-18(4)12(20)6-7-19(5,23)15(14)18/h11-15,20,23H,1,3,6-8H2,2,4-5H3/t11-,12+,13+,14-,15+,18-,19-/m0/s1 350.17 BXGC0012572 n.a C41H72O16 VRNHKOVJPWZXPD-FYVUJJDLSA-N OC[C@@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)OCC[C@H](C(C)C)CC[C@H]([C@H]1[C@@H](O)[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)O)O InChI=1S/C41H72O16/c1-18(2)20(10-13-54-37-32(51)30(49)35(57-37)25(46)17-55-38-33(52)29(48)34(56-38)24(45)16-42)7-6-19(3)27-28(47)31(50)36-40(27,5)12-9-26-39(4)11-8-21(43)14-22(39)23(44)15-41(26,36)53/h18-38,42-53H,6-17H2,1-5H3/t19-,20-,21+,22-,23+,24+,25+ 820.48 BXGC0012573 Deoxypicropodophyllin C22H22O7 ZGLXUQQMLLIKAN-CJMONDIMSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20+/m0/s1 (5R,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 398.14 11711021 CHEMBL519603 BXGC0012574 n.a C17H22O6 QFYNDCRFXVUINR-OMLDUKLJSA-N C/C=C(\C(=O)OC[C@@](c1ccc(cc1O)C)(COC(=O)C)O)/C InChI=1S/C17H22O6/c1-5-12(3)16(20)23-10-17(21,9-22-13(4)18)14-7-6-11(2)8-15(14)19/h5-8,19,21H,9-10H2,1-4H3/b12-5-/t17-/m1/s1 322.14 BXGC0012575 n.a C48H40O14 VIVONGHCNYVJQJ-SRPHEQKLSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@H]([C@@H]4c3c(c2)[C@H]2[C@H](Oc3c2c(cc(c3)O)[C@@H]2c3c4cc(O)cc3O[C@H]2c2ccc(cc2)O)c2ccc(cc2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H40O14/c49-19-35-42(55)43(56)44(57)48(62-35)58-28-17-31-38-34(18-28)61-46(21-3-9-24(51)10-4-21)40(38)29-13-26(53)15-32-36(29)39(45(59-32)20-1-7-23(50)8-2-20)30-14-27(54)16-33-37(30)41(31)47(60-33)22-5-11-25(52)12-6-22/h1-18,35,39-57H,19H2/t35- 840.24 BXGC0012576 [16R,(?)]-Kaurane-16alpha,17,18-triol C20H34O3 VAKACABDOYKFHJ-MAPHFDCTSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(CO)CCC1)C InChI=1S/C20H34O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h14-16,21-23H,3-13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20+/m1/s1 322.25 101289599 BXGC0012577 Neogitogenin C27H44O4 FWCXELAAYFYCSR-HJXRQQMRSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1 432.32 12304409 BXGC0012578 n.a C39H46O10 PGWFWMDCOBABRO-MNFWPPMYSA-N CCCCC/C=C/C=C/[C@]12O[C@H]3[C@](O2)(C(=C)C)[C@@H]([C@H]([C@@]2(O1)[C@H]3[C@@H]1O[C@@]1([C@H]([C@]1([C@H]2C=C(C1=O)C)O)O)CO)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C39H46O10/c1-6-7-8-9-10-11-15-20-36-47-33-29-32-35(22-40,46-32)34(43)37(44)27(21-24(4)30(37)42)39(29,49-36)25(5)31(38(33,48-36)23(2)3)45-28(41)19-18-26-16-13-12-14-17-26/h10-21,25,27,29,31-34,40,43-44H,2,6-9,22H2,1,3-5H3/b11-10+,19-18+,20-15+/t25 674.31 BXGC0012579 Acetic acid 4,6-cresyl ester C9H10O3 RPBYFWCDWKXDJU-UHFFFAOYSA-N CC(=O)Oc1ccc(cc1C)O InChI=1S/C9H10O3/c1-6-5-8(11)3-4-9(6)12-7(2)10/h3-5,11H,1-2H3 (4-hydroxy-2-methylphenyl) acetate 166.06 19848408 BXGC0012580 curcolonol C15H20O4 QXEXMTIZXNCRJO-QPKOPYBWSA-N Cc1coc2c1C(=O)[C@@H]1[C@](C2)(C)[C@H](O)CC[C@@]1(C)O InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13-,14+,15-/m1/s1 (4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one 264.14 10683031 CHEMBL513604 BXGC0012581 Odoriflavene C17H16O5 SZZKTMJLZNFNGL-UHFFFAOYSA-N COc1c(OC)ccc(c1O)C1=Cc2c(OC1)cc(cc2)O InChI=1S/C17H16O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3 3-(2-hydroxy-3,4-dimethoxyphenyl)-2H-chromen-7-ol 300.1 11779541 BXGC0012582 Isoorientin 4'-O-glucoside C27H30O16 HVGLWBMWGLOBHA-ZFWWAFFJSA-N OCC1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)O)C(C([C@@H]1O)O)O InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-11(32)5-14-17(21(18)35)10(31)4-13(40-14)8-1-2-12(9(30)3-8)42-27-25(39)23(37)20(34)16(7-29)43-27/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15?,16?,19-,20-,22+,23?,24?,25?,26+,27-/m1/s1 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 610.15 44257975 BXGC0012583 paulownin C20H18O7 CAQZFLPWHBKTTR-WNISUXOKSA-N O[C@]12CO[C@@H]([C@H]1CO[C@@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1 (3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol 370.11 3084131 CHEMBL479911 BXGC0012584 Decinnamoyl-1-hydroxytaxinine J C30H42O12 ZXWPQDIJLNDZCL-CDWSEZNBSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3C(=C)[C@@H](O)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C30H42O12/c1-13-20(36)11-22(39-16(4)32)29(10)24(13)26(41-18(6)34)30(37)12-21(38-15(3)31)14(2)23(28(30,8)9)25(40-17(5)33)27(29)42-19(7)35/h20-22,24-27,36-37H,1,11-12H2,2-10H3/t20-,21-,22-,24-,25+,26-,27-,29+,30+/m0/s1 594.27 5316419 BXGC0012585 n.a C24H28O5 YVIMZBRWYFADCK-ZCVJKFOLSA-N O=CC1=C(OC(=O)C=Cc2ccc(cc2)O)C[C@@H]2[C@]([C@H]1C=O)(C)CCCC2(C)C InChI=1S/C24H28O5/c1-23(2)11-4-12-24(3)19(15-26)18(14-25)20(13-21(23)24)29-22(28)10-7-16-5-8-17(27)9-6-16/h5-10,14-15,19,21,27H,4,11-13H2,1-3H3/t19-,21-,24+/m0/s1 396.19 BXGC0012586 2,2-Dimethyl-3-hexanone C8H16O PYCHXHVFOZBVEY-UHFFFAOYSA-N CCCC(=O)C(C)(C)C InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3 2,2-dimethylhexan-3-one 128.12 221168 BXGC0012587 epi-psi-Taraxastanonol C30H50O2 VCUCVBNQZJFUDR-MUCDMIIJSA-N C[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CC[C@]1(C)O)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C InChI=1S/C30H50O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21-,22+,24+,26-,27-,28+,29+,30-/m0/s1 (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one 442.38 101290252 BXGC0012588 n.a C38H60O7 BJFULXIXCCBDTJ-SWEQPJHZSA-N CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)CCCCCCC)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C38H60O7/c1-7-9-11-13-14-16-17-19-31(39)44-25-28-22-29-33-35(5,6)37(33,45-32(40)20-18-15-12-10-8-2)23-27(4)38(29,43)30-21-26(3)34(41)36(30,42)24-28/h21-22,27,29-30,33,42-43H,7-20,23-25H2,1-6H3/t27-,29+,30-,33-,36-,37+,38-/m1/s1 628.43 24813260 CHEMBL451077 BXGC0012589 diisobutylene C8H16 FXNDIJDIPNCZQJ-UHFFFAOYSA-N CC(=C)CC(C)(C)C InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3 2,4,4-trimethylpent-1-ene 112.13 7868 CHEMBL3186786 BXGC0012590 Penduletin C18H16O7 YSXFFLGRZJWNFM-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(cc1)O InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one 344.09 5320462 50338973 CHEMBL165509 BXGC0012591 n.a C37H54O6 XMKJZHFUCPILAV-OOQCDKNMSA-N CO[C@@H]1[C@H](O)[C@@H]2[C@@H]3[C@@H](C)C(=CC[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@H]1CC2)(C)C)Oc1ccc(cc1)O)C)C)C(=O)O)C InChI=1S/C37H54O6/c1-21-13-18-37(32(40)41)20-19-35(6)28(27(37)22(21)2)29(39)30(42-8)31-34(5)16-15-26(43-24-11-9-23(38)10-12-24)33(3,4)25(34)14-17-36(31,35)7/h9-13,22,25-31,38-39H,14-20H2,1-8H3,(H,40,41)/t22-,25+,26-,27-,28-,29+,30+,31+,34-,35+,36+,37-/m0/ 594.39 BXGC0012592 macrocalin A C20H26O5 QOAOBBJDPFYUKJ-RVMSTXCCSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O InChI=1S/C20H26O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h11-14,16,22H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16-,19+,20-/m1/s1 346.18 11382408 CHEMBL3093767 BXGC0012593 Pinyunin A C20H28O4 YFIMZFUNDQKHAY-LKPZTHKRSA-N O=C1C=C2[C@@H]([C@@H]3[C@H]1C(O3)(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H28O4/c1-18(2)15-13(21)10-12-11(16(15)24-18)6-7-14-19(12,3)8-5-9-20(14,4)17(22)23/h10-11,14-16H,5-9H2,1-4H3,(H,22,23)/t11-,14+,15-,16+,19+,20+/m0/s1 332.2 46895238 BXGC0012594 (R)-Bakuchiol C18H24O LFYJSSARVMHQJB-SZEUEKNRSA-N C=C[C@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m0/s1 4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol 256.18 49836433 BXGC0012595 n.a C20H24O3 KIQWNCGQYMBUGO-VNIZZSJESA-N O=C1C2=C(C)C(=O)O[C@H]2C[C@H]2C1=CC[C@@H]1[C@]2(C)CC[C@@H]2[C@@]1(C)C2 InChI=1S/C20H24O3/c1-10-16-14(23-18(10)22)8-13-12(17(16)21)4-5-15-19(13,2)7-6-11-9-20(11,15)3/h4,11,13-15H,5-9H2,1-3H3/t11-,13-,14-,15+,19+,20+/m0/s1 312.17 BXGC0012596 n.a C21H38O9 VGXNFZRPOVNSBV-VIYDXFDISA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2[C@](C)(O)CC[C@@H]3O)C)C(O)(C)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11+,12+,13-,14+,15+,16-,17+,18+,20-,21-/m1/s1 434.25 BXGC0012597 (13S)-15-Hydroxylabd-8(20)-en-19-oic acid methyl ester C21H36O3 RBLSXVITVQCZSU-SQFBREILSA-N OCC[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)C InChI=1S/C21H36O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h15,17-18,22H,2,6-14H2,1,3-5H3/t15-,17-,18+,20+,21-/m0/s1 methyl (1S,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 336.27 101987389 BXGC0012598 6-O-Acetylajugol C17H26O10 WEXQOMZVOZSANG-MUIWGTDSSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-7(19)25-9-5-17(2,23)11-8(9)3-4-24-15(11)27-16-14(22)13(21)12(20)10(6-18)26-16/h3-4,8-16,18,20-23H,5-6H2,1-2H3/t8-,9+,10+,11+,12+,13-,14+,15-,16-,17-/m0/s1 [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] acetate 390.15 10596537 BXGC0012599 n.a C27H26O18 GCYIQTOCHJBSMY-UHFFFAOYSA-N OC1C2COC(=O)C3CC(=C(C(=C3C3=C(C(=C(CC3C(=O)OC1C(C(O2)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O)O)O)O)O InChI=1S/C27H26O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-2,7-8,13,19,22-23,27-38H,3-5H2 638.11 BXGC0012600 n.a C29H36O5 LZNNPFFCMZVLLZ-NXMQWNJLSA-N O=C(O[C@]12C[C@@H]([C@@H]([C@@H]1[C@@H](O)/C(=C\C[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)/C)O)C)/C=C/c1ccccc1 InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(33)29(16-19(3)26(32)24(29)25(17)31)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31-32H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22+,24-,25-,26-,29+/m0/s1 464.26 BXGC0012601 primetin C15H10O4 KYLWJAUHHPTDDH-UHFFFAOYSA-N Oc1ccc(c2c1oc(cc2=O)c1ccccc1)O InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H 5,8-dihydroxy-2-phenylchromen-4-one 254.06 11055 BXGC0012602 (?)-Kunstleramide C17H23NO4 XAJXBWHLLVMCFS-OBUCXMDBSA-N CCN=C(/C=C/C=C/[C@@H](Cc1ccc(c(c1)OC)OC)O)O InChI=1S/C17H23NO4/c1-4-18-17(20)8-6-5-7-14(19)11-13-9-10-15(21-2)16(12-13)22-3/h5-10,12,14,19H,4,11H2,1-3H3,(H,18,20)/b7-5+,8-6+/t14-/m0/s1 (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-N-ethyl-6-hydroxyhepta-2,4-dienamide 305.16 72196849 CHEMBL4176896 BXGC0012603 1-Methyl-2-(6,9-pentadecadienyl)-4(1H)-quinolinone C25H35NO ZVODRCBOPULJKJ-NQLNTKRDSA-N CCCCC/C=C\C/C=C\CCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C25H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h7-8,10-11,16-17,19-21H,3-6,9,12-15,18H2,1-2H3/b8-7-,11-10- 1-methyl-2-[(6Z,9Z)-pentadeca-6,9-dienyl]quinolin-4-one 365.27 5319750 BXGC0012604 n.a C36H62O10 OJHJWHWLBAPWLV-LPWNYWENSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CC[C@@H](C(=C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(43)28(42)27(41)23(17-37)45-31)19-9-12-35(7)26(19)21(39)15-25-33(5)16-22(40)30(44)32(3,4)24(33)11-13-34(25,35)6/h19-31,37-44H,1,9-17H2,2-8H3/t19-,20-,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,34+,3 654.43 BXGC0012605 Podototarin C40H58O2 RFUVOURUUJLQSB-QFFMKFBWSA-N CC(c1c(O)c(cc2c1CCC1[C@]2(C)CCCC1(C)C)c1cc2c(c(c1O)C(C)C)CCC1[C@]2(C)CCCC1(C)C)C InChI=1S/C40H58O2/c1-23(2)33-25-13-15-31-37(5,6)17-11-19-39(31,9)29(25)21-27(35(33)41)28-22-30-26(34(24(3)4)36(28)42)14-16-32-38(7,8)18-12-20-40(30,32)10/h21-24,31-32,41-42H,11-20H2,1-10H3/t31?,32?,39-,40-/m1/s1 (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol 570.44 5320650 BXGC0012606 osajaxanthone C18H14O5 AQJGDWRSGSISRW-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C InChI=1S/C18H14O5/c1-18(2)6-5-10-13(23-18)8-14-15(16(10)20)17(21)11-7-9(19)3-4-12(11)22-14/h3-8,19-20H,1-2H3 5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one 310.08 6064803 CHEMBL3314602 BXGC0012607 Indole-3-acetonitrile-6-O-beta-D-glucopyranoside C16H18N2O6 RNCPXADAJMCQLQ-IBEHDNSVSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)[nH]cc3CC#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18N2O6/c17-4-3-8-6-18-11-5-9(1-2-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-16,18-22H,3,7H2/t12-,13-,14+,15-,16-/m1/s1 2-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile 334.12 5318434 CHEMBL2063294 BXGC0012608 Tenuifoliose J C59H72O33 IMOMQWSGISWIID-BDGZMTBQSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C59H72O33/c1-26(64)79-24-37-49(81-27(2)65)50(87-55-45(75)43(73)40(70)33(20-60)82-55)47(77)57(85-37)88-51-48(86-39(69)19-13-29-10-16-32(67)17-11-29)36(23-63)84-58(52(51)89-56-46(76)44(74)41(71)34(21-61)83-56)92-59(25-80-38(68)18-12-28-8-14-31(66)1 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S, 1308.4 11818850 BXGC0012609 mulberrofuran F C39H34O8 SCNZCLDHJJSZBK-ROLQACJLSA-N CC(=CCc1c(O)ccc(c1O)[C@]12Oc3cc(cc(c3[C@H]3[C@@H]2[C@H](c2c(O1)cc(O)cc2)CC(=C3)C)O)c1oc2c(c1)ccc(c2)O)C InChI=1S/C39H34O8/c1-19(2)4-8-26-30(42)11-10-29(38(26)44)39-37-27(25-9-7-24(41)18-34(25)46-39)12-20(3)13-28(37)36-31(43)14-22(16-35(36)47-39)32-15-21-5-6-23(40)17-33(21)45-32/h4-7,9-11,13-18,27-28,37,40-44H,8,12H2,1-3H3/t27-,28-,37-,39+/m0/s1 630.23 3086294 CHEMBL3288841 BXGC0012610 n.a C20H26O4 QNHNROHJVAPNMT-AFHBHXEDSA-N CC(=CC(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)C InChI=1S/C20H26O4/c1-11(2)8-17(22)24-19-18-12(3)10-23-16(18)9-14-15(21)7-6-13(4)20(14,19)5/h8,10,13-14,19H,6-7,9H2,1-5H3/t13-,14-,19+,20+/m0/s1 330.18 BXGC0012611 n.a C20H20NO4 DIAORPOAESVSJD-UHFFFAOYSA-N COc1cc2CCN3[C](c2cc1O)C=c1c(=C3)c(OC)c(cc1)OC InChI=1S/C20H20NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11,22H,6-7H2,1-3H3 339.15 BXGC0012612 22-O-Tigloylcamelliagenine A C35H56O5 NFAUACMRIYFJJD-KZHHKZRASA-N C/C=C(/C(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@@]1(CO)[C@H](O)C[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)\C InChI=1S/C35H56O5/c1-10-21(2)29(39)40-28-19-30(3,4)17-23-22-11-12-25-32(7)15-14-26(37)31(5,6)24(32)13-16-33(25,8)34(22,9)18-27(38)35(23,28)20-36/h10-11,23-28,36-38H,12-20H2,1-9H3/b21-10+/t23-,24-,25+,26-,27+,28-,32-,33+,34+,35-/m0/s1 [(4S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (E)-2-methylbut-2-enoate 556.41 102003238 BXGC0012613 Protogracillin C51H84O23 GMCGZPQYTRHQRU-DKWQWWTLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)7 1064.54 441892 CHEMBL2071193 BXGC0012614 n.a C80H130O42 KQZCLLYCIUQNDV-DHRNLIRCSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3CO[C@@H]([C@H]([C@@H]3O)O)O[C@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](OC[C@@H]([C@H]4O)O)OC(=O)[C@@]45CCC(C[C@H]5C5=CC[C@@H]6[C@]([C@]5(CC4)C)(C)CC[C@H]4[C@@]6(C)CC[C@@H]([C@@]4(C)CO)O[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4O[C@@H InChI=1S/C80H130O42/c1-28-42(86)51(95)56(100)65(110-28)108-25-37-49(93)53(97)64(121-68-57(101)52(96)48(92)36(21-81)113-68)73(114-37)115-38-26-109-67(55(99)50(38)94)118-61-44(88)30(3)112-70(59(61)103)120-63-47(91)35(85)24-107-72(63)122-74(104)80-18-16-75(4 1762.8 BXGC0012615 n.a C20H23NO4 MZSUVQFIWWXTFR-CQSZACIVSA-N COc1cc2c(cc1OC)C[C@@H]1c3c2c(OC)c(cc3CCN1)OC InChI=1S/C20H23NO4/c1-22-15-9-12-7-14-18-11(5-6-21-14)8-17(24-3)20(25-4)19(18)13(12)10-16(15)23-2/h8-10,14,21H,5-7H2,1-4H3/t14-/m1/s1 341.16 129316716 BXGC0012616 Eryvarin K C21H22O5 CVUYVQZALVRDIK-BTYIYWSLSA-N COc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1cc(c(c2)O)CC=C(C)C InChI=1S/C21H22O5/c1-11(2)4-5-12-6-14-18(8-16(12)22)25-10-15-13-7-20(24-3)17(23)9-19(13)26-21(14)15/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21-/m0/s1 (6aR,11aR)-8-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 354.15 11187348 50311575 CHEMBL1079408 BXGC0012617 scrophuloside A(4) C24H26O10 ZZDJNPFVWSOKTO-TULNHCNLSA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C InChI=1S/C24H26O10/c1-13(25)15-6-9-17(18(11-15)31-2)33-24-23(30)22(29)21(28)19(34-24)12-32-20(27)10-5-14-3-7-16(26)8-4-14/h3-11,19,21-24,26,28-30H,12H2,1-2H3/b10-5+/t19-,21-,22+,23-,24-/m1/s1 [(2R,3S,4S,5R,6S)-6-(4-acetyl-2-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 474.15 11503806 CHEMBL2436433 BXGC0012618 Foliamangiferoside B C21H24O11 KSOWHVQOWQYKAL-RDZBXBSQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc(c(c1O)C(=O)c1ccc(c(c1)OC)O)O InChI=1S/C21H24O11/c1-30-11-5-8(3-4-9(11)23)16(25)14-10(24)6-12(31-2)15(18(14)27)21-20(29)19(28)17(26)13(7-22)32-21/h3-6,13,17,19-24,26-29H,7H2,1-2H3/t13-,17-,19+,20-,21+/m1/s1 [2,6-dihydroxy-4-methoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone 452.13 46206549 BXGC0012619 (25S)-3beta-[2-O-alpha-L-Rhamnopyranosyl-3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]spirosta-5-ene C51H82O21 DSIMBHGLGKGFRL-TWSYMNKQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([ InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-39(60)36(57)33(54)22(3)64-45)43(35(56)31(18-53)68-48)70-46-41(62)38(59)42(23(4)65-46)69-47-40(61)37(58)34(55)30(17-52)67-4 1030.53 101204872 BXGC0012620 n.a C42H64O17 YUXPMUIKXCUNQY-ICDHCYMKSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H64O17/c1-19-36(59-38-35(50)33(48)31(46)26(58-38)18-54-37-34(49)32(47)30(45)25(16-43)57-37)24(52-4)15-29(55-19)56-22-6-9-40(2)21(14-22)5-11-42-12-7-23(20-13-28(44)53-17-20)41(3,39(42)51)10-8-27(40)42/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1 840.41 BXGC0012621 Cryptomisrine C31H18N4O BOMINIHNGZWSLU-UHFFFAOYSA-N O=C(c1c2ccccc2nc2c1[nH]c1c2cccc1)c1c2ccccc2nc2c1[nH]c1c2cccc1 InChI=1S/C31H18N4O/c36-31(25-17-9-1-5-13-21(17)32-27-19-11-3-7-15-23(19)34-29(25)27)26-18-10-2-6-14-22(18)33-28-20-12-4-8-16-24(20)35-30(26)28/h1-16,34-35H bis(10H-indolo[3,2-b]quinolin-11-yl)methanone 462.15 10600127 BXGC0012622 AC1L5GP8 C7H5N5O4 WFICTSPBINOLJT-UHFFFAOYSA-N OC(=O)c1nc2c(O)nc(=N)[nH]c2[nH]c1=O InChI=1S/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14) 2-amino-4,7-dioxo-1,8-dihydropteridine-6-carboxylic acid 223.03 135408140 CHEMBL567987 BXGC0012623 2beta-(beta-D-Glucopyranosyloxy)-3beta,15alpha-dihydroxyurs-12-ene-11,21-dione C36H56O10 FKHLQJPIXQUHHY-VAHYPXJQSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@H](C([C@H]2O)(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)[C@@H](O)C[C@@]2([C@H]3[C@@H](C)[C@H](C)C(=O)C2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-16-17(2)25-18-11-19(38)29-34(6)13-21(45-31-28(43)27(42)26(41)22(15-37)46-31)30(44)32(3,4)23(34)9-10-35(29,7)36(18,8)24(40)14-33(25,5)12-20(16)39/h11,16-17,21-31,37,40-44H,9-10,12-15H2,1-8H3/t16-,17-,21-,22+,23-,24-,25-,26+,27-,28+,29 (1R,2S,4aS,6S,6aR,6aS,6bR,8aR,10R,11S,12aS,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-11-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-3,13-dione 648.39 44478676 CHEMBL1077503 BXGC0012624 Ningposide A C18H22O9 NIFRPWXJGCHSOO-VKGNHKAUSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)O[C@H]([C@H]([C@H]2OC(=O)C)O)C)ccc1O InChI=1S/C18H22O9/c1-9-15(22)16(26-10(2)19)17(18(23)25-9)27-14(21)7-5-11-4-6-12(20)13(8-11)24-3/h4-9,15-18,20,22-23H,1-3H3/b7-5+/t9-,15+,16+,17+,18+/m0/s1 [(2R,3R,4R,5R,6S)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 382.13 11972425 BXGC0012625 Lycoclavanol C30H50O3 VYUNCIDAMBNEFU-HGUPHKDTSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1 458.38 91895419 BXGC0012626 curdione C15H24O2 KDPFMRXIVDLQKX-IZZDOVSWSA-N C/C/1=C\CCC(C)C(=O)CC(C(=O)C1)C(C)C InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+ (6E)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione 236.18 5316216 BXGC0012627 sitoindoside II C53H92O7 MEEONOMPSMYAQO-MBEOCFQISA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-3 [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate 840.68 16058264 BXGC0012628 Sodium Danshensu C9H10O5.Na ZMMKVDBZTXUHFO-UHFFFAOYSA-M OC(=O)C(Cc1ccc(c(c1)O)[O-])O.[Na+] InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1 sodium;4-(2-carboxy-2-hydroxyethyl)-2-hydroxyphenolate 197.04 23711819 BXGC0012629 n.a C27H40O5 MRGRBSUIYSKSGN-ZTQYRXBVSA-N OC[C@H](CCC(=O)[C@@H]([C@@H]1C(=O)C[C@@H]2[C@@]1(C)CC(=O)[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H40O5/c1-15(14-28)5-8-21(30)16(2)24-22(31)12-20-19-7-6-17-11-18(29)9-10-26(17,3)25(19)23(32)13-27(20,24)4/h6,15-16,18-20,24-25,28-29H,5,7-14H2,1-4H3/t15-,16-,18-,19-,20-,24+,25-,26-,27+/m0/s1 444.29 BXGC0012630 Procyanidin tetramer C60H50O24 QFLMUASKTWGRQE-FSEIEVOYSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-4 (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy- 1154.27 101228664 BXGC0012631 cornusiin C C102H74O65 DKWBPKQHAPBPBK-IIJAWXDASA-N OC1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4C(O)O[C@H]5[C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)Oc1cc2C(=O)OCC4OC(O)[C@@H]([C@H]([C@@H]4OC(=O)c4c( InChI=1S/C102H74O65/c103-33-1-21(2-34(104)59(33)117)88(136)162-82-79-51(156-100(148)85(82)165-91(139)24-7-39(109)62(120)40(110)8-24)19-152-94(142)30-16-48(69(127)75(133)57(30)55-28(97(145)159-79)13-44(114)66(124)73(55)131)154-47-10-25(9-41(111)63(47)121)9 2338.25 16132407 BXGC0012632 Glucoconvallasaponin A C38H62O14 ZAICENVVVBXBGE-BRLBGBCRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2C[C@@H](O)[C@]3([C@](C2)(O)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H62O14/c1-17-5-10-38(48-15-17)18(2)27-24(52-38)12-22-20-6-9-37(46)13-19(11-26(41)36(37,4)21(20)7-8-35(22,27)3)49-34-32(28(42)23(40)16-47-34)51-33-31(45)30(44)29(43)25(14-39)50-33/h17-34,39-46H,5-16H2,1-4H3/t17?,18?,19-,20?,21?,22?,23-,24?,25+, 742.41 6325235 BXGC0012633 (+)-Cembrene C20H32 DMHADBQKVWXPPM-JXXMNCPBSA-N C/C/1=C\CC/C(=C/C/C=C(/C=C\[C@H](CC1)C(C)C)\C)/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8+,18-10+,19-11+/t20-/m1/s1 (1Z,3E,6E,10E,14R)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 272.25 45272262 BXGC0012634 Uzarigenin C23H34O4 XZTUSOXSLKTKJQ-LGSQWSTJSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18+,19+,21-,22+,23-/m0/s1 3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 374.25 11875905 BXGC0012635 n.a C36H63NO13 JDVWIIXSTFTJLI-QARMDWCASA-N CO[C@H]1C[C@@H](O[C@@H]([C@@H]1O)C)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@H](C)[C@H](O)[C@H](C(=O)[C@]2(C[C@@]([C@@H]([C@H]1C)O[C@@H]1O[C@@H](C)C[C@H]([C@@H]1O)N(C)C)(C)O)OC2)C InChI=1S/C36H63NO13/c1-12-24-18(3)27(38)19(4)31(41)36(16-45-36)15-35(8,43)32(50-34-29(40)23(37(9)10)13-17(2)46-34)20(5)30(21(6)33(42)48-24)49-26-14-25(44-11)28(39)22(7)47-26/h17-30,32,34,38-40,43H,12-16H2,1-11H3/t17-,18-,19+,20-,21+,22+,23+,24-,25-,26-,27 717.43 BXGC0012636 excisanin A C20H30O5 NFENNPKUXFGPST-CFXFEWSOSA-N O[C@H]1C[C@H]2[C@]3(C)[C@@H](O)CCC([C@@H]3C[C@H](C32[C@H](C1C(=C)C3=O)O)O)(C)C InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14+,15?,17-,19+,20?/m0/s1 350.21 50987574 BXGC0012637 20R,24S-Epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one C30H50O4 ZHWDSUNHEWADAB-UJTCPHDRSA-N O=C1CC[C@]2([C@H](C(O1)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30-/m1/s1 474.37 53323547 50335580 CHEMBL1651033 BXGC0012638 Salviol C20H30O2 PRYXPGFZVGZNBL-GCZMORHFSA-N O[C@H]1CC(C)(C)C2[C@@](C1)(C)c1cc(O)c(cc1CC2)C(C)C InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18?,20+/m0/s1 (3S,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol 302.22 11392484 BXGC0012639 Isochamanetin C22H18O5 KSBALECVCJXYHU-UHFFFAOYSA-N O=C1CC(Oc2c1c(O)c(c(c2)O)Cc1ccccc1O)c1ccccc1 InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-20-21(22(15)26)18(25)12-19(27-20)13-6-2-1-3-7-13/h1-9,11,19,23-24,26H,10,12H2 5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 362.12 21721817 BXGC0012640 n.a C22H34Br2O4 CKHNDLWTFRQLAJ-UAJZKUBTSA-N CC(=O)O[C@@]1(CC[C@@H](C(C1)(C)C)Br)C[C@@H]1CC[C@@]23[C@H]1[C@@](C)(CC[C@@H]2Br)O[C@H]3O InChI=1S/C22H34Br2O4/c1-13(25)27-21(9-7-15(23)19(2,3)12-21)11-14-5-10-22-16(24)6-8-20(4,17(14)22)28-18(22)26/h14-18,26H,5-12H2,1-4H3/t14-,15-,16-,17+,18+,20+,21-,22-/m0/s1 520.08 BXGC0012641 (3S)-2',5'-Dioxo-3',4'-bis(1H-indole-3-yl)-2,3,4,9-tetrahydrospiro[1H-pyrido[3,4-b]indole-1,1'-[3]cyclopentene]-3-carboxylic acid C32H22N4O4 MTYFENJTEZHZIP-VWLOTQADSA-N OC(=O)[C@@H]1Cc2c3ccccc3[nH]c2C2(N1)C(=O)C(=C(C2=O)c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2 InChI=1S/C32H22N4O4/c37-29-26(20-14-33-22-10-4-1-8-17(20)22)27(21-15-34-23-11-5-2-9-18(21)23)30(38)32(29)28-19(13-25(36-32)31(39)40)16-7-3-6-12-24(16)35-28/h1-12,14-15,25,33-36H,13H2,(H,39,40)/t25-/m0/s1 (3S)-1',2'-bis(1H-indol-3-yl)-3',5'-dioxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclopentene]-3-carboxylic acid 526.16 11203291 BXGC0012642 n.a C21H20O10 SOSLMHZOJATCCP-RKWUQAGCSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 11968667 BXGC0012643 Koelreuteria saponin B C53H82O23 JPFWQSOKCZNQKX-VKLSTLATSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3(C([C@@]2(C)C=O)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C53H82O23/c1-22-30(57)32(59)34(61)44(70-22)73-38-25(56)20-69-43(36(38)63)75-40-39(74-45-35(62)33(60)31(58)26(19-54)71-45)37(64)46(76-41(40)42(65)66)72-29-11-12-49(4)27(50(29,5)21-55)10-13-52(7)28(49)9-8-23-24-18-48(2,3)14-16-53(24,47(67)68)17-15- (2S,3R,4R,5R,6R)-6-[[(3S,4R,6aR,8aS,14bR)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl 1086.52 6325487 BXGC0012644 didecyl undecyl phosphate C31H65O4P SLUXXEHSJSKZNN-UHFFFAOYSA-N CCCCCCCCCCCOP(=O)(OCCCCCCCCCC)OCCCCCCCCCC InChI=1S/C31H65O4P/c1-4-7-10-13-16-19-22-25-28-31-35-36(32,33-29-26-23-20-17-14-11-8-5-2)34-30-27-24-21-18-15-12-9-6-3/h4-31H2,1-3H3 didecyl undecyl phosphate 532.46 3086565 BXGC0012645 codonopsinine C13H19NO3 GJZNAEFHIYPPEM-HUXSOILUSA-N COc1ccc(cc1)[C@@H]1[C@@H](O)[C@@H]([C@H](N1C)C)O InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12-,13-/m1/s1 (2R,3R,4R,5R)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol 237.14 10889945 BXGC0012646 Sesquisabinene hydrate C15H26O IRDFGGRWKUKANK-WUCCLRPBSA-N CC(=CCCC([C@]12CC[C@](C2C1)(C)O)C)C InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15-/m0/s1 (1S,4S)-4-methyl-1-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-4-ol 222.2 6428444 BXGC0012647 Podolactone B C19H22O9 LCHSSOYHOCFOEO-UHFFFAOYSA-N OCC(C1OC(=O)C=C2C31OC3C1OC(=O)C3(C1C2(C)C1OC1C3O)C)(O)C InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3 394.13 5088771 BXGC0012648 n.a C24H36O7 YRWXTCHFJFCDPP-AEJBIRJGSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)[C@H](C[C@]2(C[C@H]2[C@@]1(C)CC[C@@H](C2=C)O)C(O)(C)C)O InChI=1S/C24H36O7/c1-12-16-10-24(22(5,6)29)11-18(28)13(2)19(24)20(30-14(3)25)21(31-15(4)26)23(16,7)9-8-17(12)27/h16-18,20-21,27-29H,1,8-11H2,2-7H3/t16-,17+,18+,20-,21+,23-,24+/m1/s1 436.25 BXGC0012649 Acetovanillochromene C14H16O3 UZSIRLFMNAGZAL-UHFFFAOYSA-N COc1cc(cc2c1OC(C)(C)C=C2)C(=O)C InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-13(10)12(8-11)16-4/h5-8H,1-4H3 1-(8-methoxy-2,2-dimethylchromen-6-yl)ethanone 232.11 10466473 BXGC0012650 20(R)-Protopanaxatriol C30H52O4 SHCBCKBYTHZQGZ-DLHMIPLTSA-N CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 476.39 9847853 CHEMBL3634637 BXGC0012651 Schizandrin C24H32O7 YEFOAORQXAOVJQ-RZFZLAGVSA-N COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)C[C@@H]([C@@](C2)(C)O)C InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1 432.21 3001664 CHEMBL253688 BXGC0012652 chlorophyll b C55H71N4O6.Mg NSMUHPMZFPKNMZ-VBYMZDBQSA-M COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3[n-]c(=CC4=NC(=C(CC)C4=CO)C=C4N=C2C(=C4C)C1=O)c(c3C)C=C.[Mg+2] InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,1 907.52 11593175 BXGC0012653 Silychristin B C25H22O10 BMLIIPOXVWESJG-KEDVUCMTSA-N OC[C@H]1c2cc(cc(c2O[C@@H]1c1ccc(c(c1)OC)O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22-,23+,24+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-[(2S,3R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one 482.12 12442785 CHEMBL589325 BXGC0012654 n.a C18H24O5 DCFSJMWNJKXQCQ-VNZLPVGKSA-N CO[C@H]1/C=C(\C)/Cc2occ(c2C(=O)[C@H]([C@@H](C1)C)OC(=O)C)C InChI=1S/C18H24O5/c1-10-6-14(21-5)8-11(2)18(23-13(4)19)17(20)16-12(3)9-22-15(16)7-10/h6,9,11,14,18H,7-8H2,1-5H3/b10-6+/t11-,14+,18+/m1/s1 320.16 BXGC0012655 ent-Epiafzelechin-(2alpha-O-7,4alpha-8)-afzelechin C30H24O10 LQRHGTVFFPMWCG-BDHPMLJSSA-N Oc1ccc(cc1)[C@@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26+,27+,29+,30-/m1/s1 544.14 73353883 CHEMBL2431896 BXGC0012656 8,10-Octadecadiynoic acid C18H28O2 JRBUVHZXBJFVBZ-UHFFFAOYSA-N CCCCCCCC#CC#CCCCCCCC(=O)O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-7,12-17H2,1H3,(H,19,20) octadeca-8,10-diynoic acid 276.21 5312666 BXGC0012657 epi-Cleroindicin D C8H12O4 DDRIMXADTYBMJR-CSMHCCOUSA-N O=C1C[C@@H](O)[C@@]2([C@H](C1)OCC2)O InChI=1S/C8H12O4/c9-5-3-6(10)8(11)1-2-12-7(8)4-5/h6-7,10-11H,1-4H2/t6-,7+,8+/m1/s1 (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one 172.07 10749706 BXGC0012658 n.a C22H17NO4 XFYYJHYSDXQMAE-OAHLLOKOSA-N Oc1ccc(cc1)C[C@@H]1COc2c(O1)cc1c(c2)c2ccccc2nc1O InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25)/t15-/m1/s1 359.12 BXGC0012659 n.a C18H28O10 JWAGJGCOOSEMAU-KEVOZXHESA-N OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C[C@H]([C@@H](CC(=O)O)O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H28O10/c1-9(11(20)7-13(21)22)5-3-4-6-10(2)17(26)28-18-16(25)15(24)14(23)12(8-19)27-18/h3-4,6,9,11-12,14-16,18-20,23-25H,5,7-8H2,1-2H3,(H,21,22)/b4-3+,10-6+/t9-,11-,12-,14-,15+,16-,18+/m1/s1 404.17 124400139 BXGC0012660 epilubimin C15H24O2 CEVNHRPKRNTGKO-MRLBHPIUSA-N O=C[C@@H]1C[C@@H](O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15+/m1/s1 (3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde 236.18 21594965 CHEMBL2270656 BXGC0012661 Physalin O C28H32O10 QFAOFAWTSOFSQA-HRLARMCRSA-N O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)[C@H]1C)C InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27-,28+/m1/s1 528.2 44577489 50437345 CHEMBL492224 BXGC0012662 n.a C33H40O19 PEFASEPMJYRQBW-IYAQIDNUSA-N Oc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20+, 740.22 BXGC0012663 Albanin-H C50H46O12 MBERTEPRJGSNKJ-ZXRYJGQHSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@@](C1)(C)/C=C/c1c(O)cc(c2c1oc1c3c(O)cc(cc3C(=C(C)C)Cc1c2=O)O)O)O)c1ccc(cc1O)O)C InChI=1S/C50H46O12/c1-22(2)7-9-30-44(59)43-39(58)19-37(56)40(49(43)61-46(30)28-10-8-26(51)15-34(28)53)25-13-24(5)20-50(6,21-25)12-11-29-35(54)18-38(57)42-45(60)33-17-31(23(3)4)32-14-27(52)16-36(55)41(32)48(33)62-47(29)42/h7-8,10-16,18-19,25,51-58H,9,17,20 11-[(E)-2-[(1S,5R)-5-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-1,3-dimethylcyclohex-3-en-1-yl]ethenyl]-1,3,8,10-tetrahydroxy-5-propan-2-ylidene-6H-benzo[c]xanthen-7-one 838.3 102090249 BXGC0012664 magnoline C36H40N2O6 FDABVSXGAMFQQH-UHFFFAOYSA-N COc1cc2CCN(C(c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)CC1N(C)CCc2c1cc(O)c(c2)OC)C InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 1-[[4-[2-hydroxy-5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 596.29 362563 BXGC0012665 Cryptomeridiol C15H28O2 LKKDASYGWYYFIK-ZJPTYJIISA-N CC(C1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)(O)C InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11?,12-,14-,15-/m1/s1 (1R,4aR,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 240.21 52940854 CHEMBL1288770 BXGC0012666 Corynanrheidine C22H28N2O3 NMLUOJBSAYAYEM-QALMDFCDSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20+/m1/s1 methyl (E)-2-[(2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 368.21 3000341 CHEMBL60533 BXGC0012667 eurycomalide A C19H26O6 ROIUBSDBUACGGP-HNPWBXESSA-N O[C@H]1C[C@@H](C)C2=CC(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h6-8,10,12-16,20,22-23H,5H2,1-4H3/t7-,8-,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1 350.17 46878939 CHEMBL1079671 BXGC0012668 Fischerosides B C35H44O15 HILKKSGKHWLFAN-QWOHJRRRSA-N CC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C35H44O15/c1-14-6-23-33(45,29(14)43)11-17(7-19-28-32(4,5)34(28,50-16(3)36)10-15(2)35(19,23)46)12-48-31-27(42)26(41)25(40)22(49-31)13-47-30(44)18-8-20(37)24(39)21(38)9-18/h6-9,15,19,22-23,25-28,31,37-42,45-46H,10-13H2,1-5H3/t15-,19+,22-,23-,25-,26 704.27 53360348 CHEMBL1813582 BXGC0012669 n.a C15H20O3 PJSJOBWZHSICRC-FDFVQJQPSA-N CC1=C[C@H]([C@@H]2[C@H]1[C@H]1OC(=O)[C@@H]([C@@H]1CCC2=C)C)O InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-14,16H,1,4-5H2,2-3H3/t9-,10+,11-,12-,13+,14+/m1/s1 248.14 BXGC0012670 heptadecanoylcarnitine C24H47NO4 DWSFAVOTORHAAL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)[O-] InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3 3-heptadecanoyloxy-4-(trimethylazaniumyl)butanoate 413.35 53477803 BXGC0012671 1alpha-Acetoxycycloartane-24-ene-2alpha,3beta-diol C32H52O4 SCANIPNDFBXCDO-VBCRDMQMSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](OC(=O)C)[C@@H](O)[C@@H](C2(C)C)O)C)C)C InChI=1S/C32H52O4/c1-19(2)10-9-11-20(3)22-14-15-30(8)24-13-12-23-28(5,6)26(35)25(34)27(36-21(4)33)32(23)18-31(24,32)17-16-29(22,30)7/h10,20,22-27,34-35H,9,11-18H2,1-8H3/t20-,22-,23+,24+,25+,26+,27+,29-,30+,31+,32-/m1/s1 500.39 24770661 CHEMBL401904 BXGC0012672 cussonoside A C48H78O18 YGSBJLPWANWGED-HYXYOFMCSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)65-38-25(19-49)63-39(37(59)34(38)56)61-20-26-31(53)33(55)36(58)41(64-26)66-42(60)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(51)45(5,21-50)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-41,49-59H,9-2 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b, 942.52 171596 50322752 CHEMBL540943 BXGC0012673 Kaempferol-3-O-rutinoside C27H30O15 RTATXGUCZHCSNG-TYSPDFDMSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@H](C2O)O)O)[C@H]([C@H](C1O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20+,21+,22?,23?,26+,27-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 24211973 BXGC0012674 n.a C17H24O9 MATKEAOBTGAMFZ-HPMMKSJPSA-N C=C[C@H](c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C17H24O9/c1-4-9(19)8-5-10(23-2)16(11(6-8)24-3)26-17-15(22)14(21)13(20)12(7-18)25-17/h4-6,9,12-15,17-22H,1,7H2,2-3H3/t9-,12-,13-,14+,15-,17+/m1/s1 372.14 BXGC0012675 Yadanzioside-M C34H40O16 QHFGKHHBXLUOJV-ROCAPRSOSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)c2ccccc2)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3/t13-,15-,17+,18+,2 704.23 21115200 CHEMBL2368274 BXGC0012676 24-epi-Pinfaensic acid C30H46O6 KJANSOMALXNCRY-SRTWMZKRSA-N O=C[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26-,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-formyl-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 502.33 10577404 BXGC0012677 terminalin C28H10O16 UGAJKWZVPNVCIO-UHFFFAOYSA-N Oc1cc2c(=O)oc3c(c2c(c1O)O)c1c(=O)oc2c4c1c(c3O)oc(=O)c4c1c(c2O)oc(=O)c2c1c(O)c(O)c(c2)O InChI=1S/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H 602 5281711 BXGC0012678 cis-9-Octadecene C18H36 HSNQNPCNYIJJHT-ZCXUNETKSA-N CCCCCCCC/C=C\CCCCCCCC InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17- (Z)-octadec-9-ene 252.28 5352245 BXGC0012679 Methyl octadecenoate C19H36O2 CYUVJOWXJUNPHY-ISLYRVAYSA-N CCCCCCCCCCCCCCC/C=C/C(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h17-18H,3-16H2,1-2H3/b18-17+ methyl (E)-octadec-2-enoate 296.27 5370350 BXGC0012680 n.a C27H44O4 BQNMOLSYHYSCMS-DGQYHUHNSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1 432.32 BXGC0012681 Gleditsia saponin C' C74H120O38 YFPIJADURJHEIX-QGEOELLTSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC InChI=1S/C74H120O38/c1-26-40(80)46(86)52(92)60(103-26)101-24-35-45(85)48(88)59(111-64-54(94)49(89)56(27(2)104-64)108-63-55(95)57(33(78)23-99-63)109-61-50(90)41(81)30(75)20-97-61)67(106-35)112-68(96)74-17-16-69(3,4)18-29(74)28-10-11-37-71(7)14-13-39(70(5,6 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 1616.75 100945174 CHEMBL3357156 BXGC0012682 Aplysiol E C30H50BrClO6 LAGSZTCWDHVZKN-AMUPKOLXSA-N Cl[C@H]([C@H]1OC1(C)C)C[C@]([C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@H]2[C@](O1)(C)CC[C@@H](O2)[C@]1(C)CC[C@H](C(O1)(C)C)Br)(O)C InChI=1S/C30H50BrClO6/c1-25(2)19(31)11-14-30(8,38-25)22-13-16-28(6)21(34-22)9-10-23(36-28)29(7)15-12-20(35-29)27(5,33)17-18(32)24-26(3,4)37-24/h18-24,33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27+,28-,29-,30-/m0/s1 (2R,4S)-2-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-4-chloro-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-ol 620.25 101519536 BXGC0012683 Peucedanocoumarin I C21H24O7 GVBNSPFBYXGREE-VEQZCADJSA-N CCC(C(=O)O[C@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19+/m1/s1 [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate 388.15 12314635 BXGC0012684 n.a C23H18O7 ZHQNPYUTOBOVDN-IBGZPJMESA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c(c(cc2O)O)C(=O)C(=O)c1ccc(cc1)O InChI=1S/C23H18O7/c24-14-5-1-12(2-6-14)19-10-9-16-17(26)11-18(27)20(23(16)30-19)22(29)21(28)13-3-7-15(25)8-4-13/h1-8,11,19,24-27H,9-10H2/t19-/m0/s1 406.11 BXGC0012685 Chikusetsu saponin Ib C47H74O18 SVZYIOROKNINRX-DQSFLNFSSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CCC4(C(=CCC5[C@@]4(C)CCC4[C@]5(C)CCC(C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-2 (2S,3S,4R,5R,6R)-6-[[(6aR,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-tr 926.49 11968348 BXGC0012686 BRUCEANTIN C28H36O11 IRQXZTBHNKVIRL-AYXPYFKUSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C(C)C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 548.23 441786 BXGC0012687 20(R)Ginsenoside Rg2 C42H72O13 AGBCLJAHARWNLA-OMQKQAHXSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@]3(C)C([C@@]4(C2C(C)(C)[C@H](O)CC4)C)C[C@@H]([C@@H]2[C@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23-,24+,25+,26?,27 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,6R,8R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydr 784.5 118705163 BXGC0012688 n.a C20H20O8 NGBISIYSMBMXDF-ZUYCYQCLSA-N COC(=O)C1=CO[C@@H]([C@H]2[C@H]1[C@@H](OC(=O)/C=C\c1ccc(cc1)O)C=C2CO)O InChI=1S/C20H20O8/c1-26-19(24)14-10-27-20(25)17-12(9-21)8-15(18(14)17)28-16(23)7-4-11-2-5-13(22)6-3-11/h2-8,10,15,17-18,20-22,25H,9H2,1H3/b7-4-/t15-,17+,18+,20-/m0/s1 388.12 BXGC0012689 Trimethylsilyl linolenate C21H38O2Si DCFAEXKJEMZTKR-QNEBEIHSSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C InChI=1S/C21H38O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h6-7,9-10,12-13H,5,8,11,14-20H2,1-4H3/b7-6-,10-9-,13-12- trimethylsilyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 350.26 5366426 BXGC0012690 saffloquinoside A C27H30O15 NBZIPKJEUVMIGV-OGTJPSRISA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@]1(O)C(=O)C(=C(C2=C1O[C@]1(C2)OC[C@H]([C@H]([C@@H]1O)O)O)O)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C27H30O15/c28-8-15-19(34)20(35)21(36)25(41-15)27(39)22(37)16(13(30)6-3-10-1-4-11(29)5-2-10)17(32)12-7-26(42-24(12)27)23(38)18(33)14(31)9-40-26/h1-6,14-15,18-21,23,25,28-29,31-36,38-39H,7-9H2/b6-3+/t14-,15-,18-,19-,20+,21-,23+,25-,26+,27-/m1/s1 (2S,3'S,4'R,5'R,7S)-3',4,4',5',7-pentahydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[3H-1-benzofuran-2,2'-oxane]-6-one 594.16 45276863 BXGC0012691 (2S)-2',4'-Dihydroxy-7-Methoxy-8-Prenylflavan C21H24O5 NKWZCXSFJQEDSE-IBGZPJMESA-N COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2)c1ccc(cc1O)O InChI=1S/C21H24O5/c1-12(2)4-6-16-20(25-3)11-18(24)15-8-9-19(26-21(15)16)14-7-5-13(22)10-17(14)23/h4-5,7,10-11,19,22-24H,6,8-9H2,1-3H3/t19-/m0/s1 4-[(2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol 356.16 44567161 50364140 CHEMBL463255 BXGC0012692 Derriscandenoside D C29H34O14 MOCLEWVMFMAVFB-DTGSHKACSA-N COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]1O)O)O)occ(c2=O)c1ccc(cc1)OC InChI=1S/C29H34O14/c1-12-21(30)24(33)26(35)28(41-12)40-11-20-23(32)25(34)27(36)29(43-20)42-19-9-17-15(8-18(19)38-3)22(31)16(10-39-17)13-4-6-14(37-2)7-5-13/h4-10,12,20-21,23-30,32-36H,11H2,1-3H3/t12-,20+,21+,23+,24+,25-,26+,27+,28+,29+/m0/s1 6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 606.19 11968406 BXGC0012693 n.a C40H56O2 KBPHJBAIARWVSC-QFWMQKQBSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)\C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37+/m (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.43 44481270 BXGC0012694 Iminoribitol C5H11NO3 OQEBIHBLFRADNM-MROZADKFSA-N OC[C@H]1NC[C@@H]([C@@H]1O)O InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5-/m1/s1 (2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol 133.07 446222 IMR 50234567 CHEMBL261634 BXGC0012695 n.a C28H46O INDVLXYUCBVVKW-VTJNYFSKSA-N O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24-,25-,26-,27+,28-/m1/s1 398.35 BXGC0012696 Abscisate C15H20O4 JLIDBLDQVAYHNE-YKALOCIXSA-M [O-]C(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1 (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate 263.13 7251168 BXGC0012697 schirubridilactone E C29H34O11 ZZPMADXAHXHKCG-YDNGANRXSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)C4=CC[C@H]3C(O2)(C)C)O[C@H]1[C@@H]([C@H]6[C@@](C5=O)(C)O)OC(=O)[C@]1(C)O)C InChI=1S/C29H34O11/c1-23(2)13-7-6-12-19(31)29-18-16(17-20(39-29)26(5,35)22(33)36-17)25(4,34)21(32)24(18,3)8-9-27(12,40-29)11-28(13)14(37-23)10-15(30)38-28/h6,13-14,16-18,20,34-35H,7-11H2,1-5H3/t13-,14+,16+,17+,18-,20-,24-,25+,26+,27-,28+,29-/m0/s1 558.21 46182906 BXGC0012698 longistyline C C20H22O2 NFAWEPOBHKEHPO-ZHACJKMWSA-N COc1cc(O)cc(c1CC=C(C)C)/C=C/c1ccccc1 InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+ 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol 294.16 6446720 CHEMBL445702 BXGC0012699 2alpha,5alpha,10beta-Triacetoxy-14beta-propionyloxytaxa-4(20),11-diene C29H42O8 ZWQAAAFHPAEGHU-WUJYLJESSA-N CCC(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@H](CC[C@]1(C[C@@H]2OC(=O)C)C)OC(=O)C)(C)C)C InChI=1S/C29H42O8/c1-10-23(33)37-21-13-15(2)24-22(35-18(5)31)14-29(9)12-11-20(34-17(4)30)16(3)25(29)27(36-19(6)32)26(21)28(24,7)8/h20-22,25-27H,3,10-14H2,1-2,4-9H3/t20-,21-,22-,25-,26-,27-,29-/m0/s1 518.29 5322006 CHEMBL391546 BXGC0012700 4-Hydroxy-3-methoxystrychnine C22H24N2O4 TWBWZRACZFMPHW-WUXMJOGZSA-N OC/C=C/1\CN2CCC34C2CC1C1=CCC(=O)N(C31)c1c4ccc(c1O)OC InChI=1S/C22H24N2O4/c1-28-16-4-3-15-19(20(16)27)24-18(26)5-2-13-14-10-17-22(15,21(13)24)7-8-23(17)11-12(14)6-9-25/h2-4,6,14,17,21,25,27H,5,7-11H2,1H3/b12-6+ 380.17 5318281 BXGC0012701 3-heptadecadienyl pyrocatechol C23H36O2 FUOWEJHSBRKZIE-UHFFFAOYSA-N CCCCCCCCCCCCCC=CC=Cc1cccc(c1O)O InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h14-20,24-25H,2-13H2,1H3 3-heptadeca-1,3-dienylbenzene-1,2-diol 344.27 131273 BXGC0012702 (4As,6As,6Br,10S,12Ar)-10-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid C30H48O3 MIJYXULNPSFWEK-FQRDBSNUSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,27-,28+,29+,30-/m0/s1 (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.36 3010929 CHEMBL365375 BXGC0012703 n.a C46H91NO5 JRXLSZDYBOXACC-IIVPYLGKSA-N CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@@H](CCCCCC/C=C/CCCCCCCCCC)O)O)CO)O)O InChI=1S/C46H91NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h25,27,42-45,48-51H,3-24,26,28-41H2,1-2H3,(H,47,52)/b27-25+/t42-,43+,44+,45-/m0/s1 737.69 BXGC0012704 Dibromoacetic Acid C2H2Br2O2 SIEILFNCEFEENQ-UHFFFAOYSA-N BrC(C(=O)O)Br InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6) 2,2-dibromoacetic acid 215.84 12433 CHEMBL449362 BXGC0012705 Swertisin C22H22O10 ABRULANJVVJLFI-NOYZTADKSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15?,18-,20+,21?,22+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 446.12 44258316 BXGC0012706 4-hydroxy-5-nitrophenyl acetic acid C8H7NO5 QBHBHOSRLDPIHG-UHFFFAOYSA-N OC(=O)Cc1ccc(c(c1)N(=O)=O)O InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12) 197.03 447364 DB08294 CHEMBL501822 BXGC0012707 Lup-20(29)-ene-2alpha,3beta-diol C30H50O2 OESLKRXCBRUCJZ-BUXXFNAFSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25-,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol 442.38 15127233 CHEMBL1773216 BXGC0012708 3-Methybutyl isocaproate C11H22O2 XGGPQUVMPUGUIC-UHFFFAOYSA-N CC(CCOC(=O)CCC(C)C)C InChI=1S/C11H22O2/c1-9(2)5-6-11(12)13-8-7-10(3)4/h9-10H,5-8H2,1-4H3 3-methylbutyl 4-methylpentanoate 186.16 530283 BXGC0012709 n.a C16H28O6 MONAHUOUARCHLM-QORBILMTSA-N OC[C@H]1O[C@@H](OC[C@@H]2CC[C@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-8H2,2H3/t10-,11-,12-,13-,14+,15-,16-/m1/s1 316.19 BXGC0012710 Longikaurin B C22H30O7 JMCGQPHJXFUMBU-YEJWVSDBSA-N CC(=O)OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O InChI=1S/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3/t13-,14-,15+,17+,18-,19-,20+,21-,22-/m0/s1 406.2 10046926 CHEMBL400142 BXGC0012711 Sclarene C20H32 KYLKKZSVPLUGCC-CMKODMSKSA-N C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1 (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene 272.25 11323257 BXGC0012712 9H-pyrido[3,4-b]indole-1-carbaldehyde C12H8N2O CHQBGSRZQLMDEX-UHFFFAOYSA-N O=Cc1nccc2c1[nH]c1c2cccc1 InChI=1S/C12H8N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-7,14H 9H-pyrido[3,4-b]indole-1-carbaldehyde 196.06 5317375 CHEMBL2171348 BXGC0012713 n.a C19H30O4 ZSBRIEFEGVKBMB-ULWJLUNJSA-N O=C1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1C[C@@H](C2)O)C)C InChI=1S/C19H30O4/c1-18-8-11(21)6-13(18)12-7-15(22)14-5-10(20)3-4-19(14,2)17(12)16(23)9-18/h11-17,21-23H,3-9H2,1-2H3/t11-,12-,13-,14+,15+,16+,17+,18-,19-/m0/s1 322.21 BXGC0012714 pectolinarin C29H34O15 DUXQKCCELUKXOE-CVACCJHASA-N COc1c(OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29?/m0/s1 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 622.19 90470831 BXGC0012715 4,6,6-Trimethyl-5,6-dihydro-2H-pyran-2-one C8H12O2 ZSQHRLJAKWRVJQ-UHFFFAOYSA-N CC1=CC(=O)OC(C1)(C)C InChI=1S/C8H12O2/c1-6-4-7(9)10-8(2,3)5-6/h4H,5H2,1-3H3 2,2,4-trimethyl-3H-pyran-6-one 140.08 247461 BXGC0012716 Glyceollin IV C21H22O5 WOKIXZBYDPTMJD-LEWJYISDSA-N COc1cc2OC[C@@]3([C@H](c2cc1CC=C(C)C)Oc1c3ccc(c1)O)O InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1 (6aS,11aS)-3-methoxy-2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-6a,9-diol 354.15 92470518 BXGC0012717 hydrachine A C17H19N3O3 AYAIVALJKWTZJV-OWCLPIDISA-N O=C1C[C@@H]2[C@@H](O)CCCN2[C@@H](C1)n1cnc2c(c1=O)cccc2 InChI=1S/C17H19N3O3/c21-11-8-14-15(22)6-3-7-19(14)16(9-11)20-10-18-13-5-2-1-4-12(13)17(20)23/h1-2,4-5,10,14-16,22H,3,6-9H2/t14-,15+,16-/m1/s1 3-[(4R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-4-yl]quinazolin-4-one 313.14 15519707 CHEMBL470278 BXGC0012718 Demethoxyaschantin C21H22O6 AWOGQCSIVCQXBT-PBFVBANWSA-N COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21-/m0/s1 5-[(3R,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole 370.14 12697524 BXGC0012719 n.a C21H20O10 SOSLMHZOJATCCP-MKMJNHTISA-M O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)[O-] InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21+/m0/s1 7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-5-olate 431.1 BXGC0012720 Lawsone C10H6O3 WVCHIGAIXREVNS-UHFFFAOYSA-M O=C1C=C([O-])c2c(C1=O)cccc2 InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H/p-1 3,4-dioxonaphthalen-1-olate 173.02 25202955 BXGC0012721 Tetrahydrogambogic Acid C38H48O8 CXFIQFGADOTDPF-XKZIYDEJSA-N CC(=CCc1c2OC34C(C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)CC1CC3C(OC4(C/C=C(\C(=O)O)/C)C1O)(C)C)C InChI=1S/C38H48O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,23,26-27,33,39,41H,9,12,15,17-19H2,1-8H3,(H,42,43)/b22-13- 632.33 9917275 CHEMBL1605700 BXGC0012722 Mamegakinone C22H14O6 FMQQGWMGTKBWHR-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)C=C(C2=O)C1=CC(=O)c2c(C1=O)c(O)cc(c2)C InChI=1S/C22H14O6/c1-9-3-13-15(23)7-11(21(27)19(13)17(25)5-9)12-8-16(24)14-4-10(2)6-18(26)20(14)22(12)28/h3-8,25-26H,1-2H3 8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione 374.08 167673 BXGC0012723 n.a C20H24O10 MOCOVNGOINOTNW-XXJDAYKBSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@](O)(OC4)[C@@H]([C@]13CO1)O)O)O)C)O InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18-,19-,20-/m0/s1 424.14 118708397 CHEMBL3317744 BXGC0012724 4-Methylpentyl isovalerate C11H22O2 UBSHDOVFGRHFJF-UHFFFAOYSA-N CC(CCCOC(=O)CC(C)C)C InChI=1S/C11H22O2/c1-9(2)6-5-7-13-11(12)8-10(3)4/h9-10H,5-8H2,1-4H3 4-methylpentyl 3-methylbutanoate 186.16 71587815 BXGC0012725 n.a C15H14O5 SLKHLLNCFGPWAZ-AWEZNQCLSA-N Oc1ccc(cc1)C[C@@H](C(=O)c1ccc(cc1O)O)O InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)7-14(19)15(20)12-6-5-11(17)8-13(12)18/h1-6,8,14,16-19H,7H2/t14-/m0/s1 (2S)-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one 274.08 44446908 CHEMBL252790 BXGC0012726 9-keto-2-decenoic acid C10H16O3 INJRDZMWIAYEMM-SOFGYWHQSA-N CC(=O)CCCCC/C=C/C(=O)O InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7H2,1H3,(H,12,13)/b8-6+ (E)-9-oxodec-2-enoic acid 184.11 1713086 BXGC0012727 Isomucronulatol C17H18O5 NQRBAPDEZYMKFL-NSHDSACASA-N COc1c(OC)ccc(c1O)[C@@H]1COc2c(C1)ccc(c2)O InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m0/s1 (3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 302.12 10380176 BXGC0012728 fucoxanthin C42H58O6 SJWWTRQNNRNTPU-ABBNZJFMSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34 [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate 658.42 5281239 CHEMBL1575074 BXGC0012729 Oxedrine C9H13NO2 YRCWQPVGYLYSOX-VIFPVBQESA-O O[C@H](c1ccc(cc1)O)C[NH2+]C InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 [(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylazanium 168.1 6951208 BXGC0012730 n.a C27H44O3 ANPHLQXCHVRCDX-KKZJBSMNSA-N OC[C@H](CCC(=O)[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3/t17-,18-,20-,21+,22+,23+,24+,26-,27+/m0/s1 416.33 BXGC0012731 4-[(1R)-1-Hydroxy-2-(Methylamino)Ethyl]Phenol C9H13NO2 YRCWQPVGYLYSOX-VIFPVBQESA-N CNC[C@@H](c1ccc(cc1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol 167.09 854067 50292375 CHEMBL443893 BXGC0012732 n.a C22H22O6 XILBZGRYBSYBDA-UHFFFAOYSA-N COc1c2CCC(Oc2ccc1c1cc2c(OC)cc(cc2oc1=O)O)(C)C InChI=1S/C22H22O6/c1-22(2)8-7-14-17(28-22)6-5-13(20(14)26-4)15-11-16-18(25-3)9-12(23)10-19(16)27-21(15)24/h5-6,9-11,23H,7-8H2,1-4H3 382.14 BXGC0012733 15-Oxolaurene C15H18O KRHXCOJQYVTERL-SWLSCSKDSA-N O=Cc1ccc(cc1)[C@]1(C)CCC(=C)[C@@H]1C InChI=1S/C15H18O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4-7,10,12H,1,8-9H2,2-3H3/t12-,15+/m0/s1 4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]benzaldehyde 214.14 23426957 BXGC0012734 n.a C15H24O NVEQFIOZRFFVFW-RMRHIDDWSA-N C=C1CC[C@H]2O[C@@]2(CC[C@H]2[C@H]1CC2(C)C)C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m0/s1 220.18 BXGC0012735 Bungein A C16H18O4 PCKUKHGHYZTWTL-UHFFFAOYSA-N OCCc1ccc(cc1)OOc1ccc(cc1)CCO InChI=1S/C16H18O4/c17-11-9-13-1-5-15(6-2-13)19-20-16-7-3-14(4-8-16)10-12-18/h1-8,17-18H,9-12H2 2-[4-[4-(2-hydroxyethyl)phenyl]peroxyphenyl]ethanol 274.12 5315547 BXGC0012736 terchebulin C48H28O30 XLTUFSWXCLUYIA-OMAMPWTPSA-N OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3Oc3cc4c5c6c(c(c7c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c7O)O)c(O)c(O)c6oc4=O)c(=O)oc5c3O)O)O InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3 1084.07 16175790 BXGC0012737 n.a C19H32O4 DGMXRTMOXTYKIJ-SAVRDAEDSA-N CCCCCC[C@H]1O[C@H]1/C=C/[C@H](/C=C/CCCCCC(=O)O)O InChI=1S/C19H32O4/c1-2-3-4-9-12-17-18(23-17)15-14-16(20)11-8-6-5-7-10-13-19(21)22/h8,11,14-18,20H,2-7,9-10,12-13H2,1H3,(H,21,22)/b11-8+,15-14+/t16-,17+,18-/m0/s1 324.23 BXGC0012738 (+)-9'-O-(Z)-Feruloyl-5,5'-Dimethoxylariciresinol C32H36O11 NTYDMYPTASSNQW-WHGAHGNWSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1COC(=O)/C=C\c1ccc(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7-/t21-,22-,32+/m0/s1 [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 596.23 24800017 CHEMBL255459 BXGC0012739 Methyl 2,5-octadecadiynoate C19H30O2 XQDLQQYTXOVDQQ-UHFFFAOYSA-N CCCCCCCCCCCCC#CCC#CC(=O)OC InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-13,16H2,1-2H3 methyl octadeca-2,5-diynoate 290.22 42151 BXGC0012740 3beta,13beta-Dihydroxy-27-noroleana-28-oic acid 28,13-lactone C29H46O3 BXYSGLMDXBBDOL-PVOLRHMGSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@H]1CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)C)C InChI=1S/C29H46O3/c1-24(2)15-16-28-13-8-20-27(6)11-7-18-25(3,4)22(30)10-12-26(18,5)19(27)9-14-29(20,21(28)17-24)32-23(28)31/h18-22,30H,7-17H2,1-6H3/t18-,19+,20-,21+,22-,26-,27+,28+,29+/m0/s1 442.34 102480384 BXGC0012741 n.a C32H48O6 VKJYKDHBQXUBKE-WCXNNLSISA-N O=C1/C=C/2\[C@@](C)(CC[C@@]3([C@]2(C)CCCC3(C)C)O)OC(=O)/C=C\2/[C@@](O1)(C)CC[C@@]1([C@]2(C)CCCC1(C)C)O InChI=1S/C32H48O6/c1-25(2)11-9-13-27(5)21-19-23(33)38-30(8)16-18-32(36)26(3,4)12-10-14-28(32,6)22(30)20-24(34)37-29(21,7)15-17-31(25,27)35/h19-20,35-36H,9-18H2,1-8H3/b21-19-,22-20+/t27-,28-,29-,30-,31-,32-/m1/s1 528.35 BXGC0012742 n.a C34H30O8 JFANYIGTUNUOBD-HCACAHHJSA-N O[C@@H]1[C@H](O)[C@@H](O)c2c([C@H]1Oc1ccc3c(c1)c(=O)cc(o3)CCc1ccccc1)oc(cc2=O)CCc1ccccc1 InChI=1S/C34H30O8/c35-26-18-23(13-11-20-7-3-1-4-8-20)40-28-16-15-22(17-25(26)28)42-34-32(39)31(38)30(37)29-27(36)19-24(41-33(29)34)14-12-21-9-5-2-6-10-21/h1-10,15-19,30-32,34,37-39H,11-14H2/t30-,31+,32+,34-/m0/s1 2-(2-phenylethyl)-6-[[(5S,6R,7R,8S)-5,6,7-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl]oxy]chromen-4-one 566.19 14283395 BXGC0012743 Justicioside D C49H82O19 PCILUPHMAXJENU-PASCNPLGSA-N OC[C@H]1O[C@@H](OC[C@]23CC[C@@]4(C(=C[C@H]([C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)[C@H](O)C[C@@H](C4(C)C)O)OC)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C49H82O19/c1-44(2)11-13-49(14-12-46(5)22(23(49)17-44)15-24(62-8)40-47(46,6)10-9-28-45(3,4)29(53)16-30(54)48(28,40)7)21-63-42-38(35(59)32(56)26(19-51)65-42)68-43-39(36(60)33(57)27(20-52)66-43)67-41-37(61)34(58)31(55)25(18-50)64-41/h15,23-43,50-61H (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(4aS,6aS,6aS,6bR,8aS,10S,12R,12aS,13R,14bS)-10,12-dihydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydro 974.55 101357083 BXGC0012744 Taxuyunnanine C C28H40O8 KFFHSFCOKCGBBW-VCPDXWRASA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)OC(=O)C)C1(C)C)C)C InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 504.27 5321771 CHEMBL436993 BXGC0012745 4-pyrrolidinophenyl acetic acid C12H15NO2 ZFNIWSXJLHQUHT-UHFFFAOYSA-N OC(=O)Cc1ccc(cc1)N1CCCC1 InChI=1S/C12H15NO2/c14-12(15)9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-9H2,(H,14,15) 2-(4-pyrrolidin-1-ylphenyl)acetic acid 205.11 14154587 BXGC0012746 n.a C24H32O5 KRUXZXSQFGRHRX-SXQOXSLASA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C(=O)C[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O5/c1-22-8-7-17-16(6-10-24(28)12-15(25)5-9-23(17,24)2)21(22)19(26)11-18(22)14-3-4-20(27)29-13-14/h3-4,13,15-18,21,25,28H,5-12H2,1-2H3/t15-,16+,17-,18+,21+,22+,23+,24-/m0/s1 5-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5-dihydroxy-10,13-dimethyl-15-oxo-2,3,4,6,7,8,9,11,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 400.22 46938950 BXGC0012747 Annuionone D C13H20O3 VYKLRWGPNUVKNC-HNSJSBKASA-N CC(=O)/C=C/[C@@]12O[C@@]2(C)C[C@H](CC1(C)C)O InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1 (E)-4-[(1S,3S,6R)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]but-3-en-2-one 224.14 14605579 CHEMBL2392398 BXGC0012748 2,3-Dimethyldecane C12H26 ZCTGYLNFWOQVHV-UHFFFAOYSA-N CCCCCCCC(C(C)C)C InChI=1S/C12H26/c1-5-6-7-8-9-10-12(4)11(2)3/h11-12H,5-10H2,1-4H3 2,3-dimethyldecane 170.2 86544 BXGC0012749 Echioidinin C16H12O5 PXFLNHWWYOVFDA-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1O InChI=1S/C16H12O5/c1-20-9-6-12(18)16-13(19)8-14(21-15(16)7-9)10-4-2-3-5-11(10)17/h2-8,17-18H,1H3 5-hydroxy-2-(2-hydroxyphenyl)-7-methoxychromen-4-one 284.07 15559079 BXGC0012750 Guanosine Diphosphate Fucose C16H25N5O15P2 LQEBEXMHBLQMDB-JGQUBWHWSA-N O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)nc2O InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate 589.08 135398655 GFB CHEMBL1229250 BXGC0012751 Regeol A C28H40O4 FKARAOWYAAUAFW-MGRBCSRPSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CCc1c2cc(O)c(c1C)O)C)C InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20+,21-,24-,25+,26-,27-,28+/m1/s1 (2R,4S,4aR,6aR,6aR,6bR,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one 440.29 10694409 50242199 CHEMBL402213 BXGC0012752 Sedoheptulosan C7H12O6 GKUQBELMWYQKKJ-BNWJMWRWSA-N OC[C@@]12OC[C@@H](O1)[C@H]([C@H]([C@@H]2O)O)O InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1 (1R,2S,3R,4S,5R)-5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol 192.06 5460956 BXGC0012753 Desoxygambogenin C38H48O6 BYSLEZZCJZXNQG-ZWUALNCXSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@]13C(=C[C@@H]4CC1C(OC3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C38H48O6/c1-21(2)11-10-12-24(7)14-16-26-31(39)27(15-13-22(3)4)34-30(32(26)40)33(41)28-19-25-20-29-36(8,9)44-37(35(25)42,18-17-23(5)6)38(28,29)43-34/h11,13-14,17,19,25,29,39-40H,10,12,15-16,18,20H2,1-9H3/b24-14+/t25-,29?,37?,38-/m1/s1 600.35 70639878 BXGC0012754 Blestrin A C30H26O6 BVYFCXSYMJWBBS-UHFFFAOYSA-N COc1cc(cc2c1c1ccc(cc1CC2)O)Oc1c(O)cc(c2c1CCc1c2ccc(c1)O)OC InChI=1S/C30H26O6/c1-34-26-14-21(13-18-4-3-16-11-19(31)6-9-22(16)28(18)26)36-30-24-8-5-17-12-20(32)7-10-23(17)29(24)27(35-2)15-25(30)33/h6-7,9-15,31-33H,3-5,8H2,1-2H3 1-[(7-hydroxy-4-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 482.17 14583570 BXGC0012755 n.a C14H21NO3 VHSAEFITJMNRDX-MWZJNRMFSA-N O=C/C=C/C=C/CC/C=C/C(=NCC(O)(C)C)O InChI=1S/C14H21NO3/c1-14(2,18)12-15-13(17)10-8-6-4-3-5-7-9-11-16/h3,5,7-11,18H,4,6,12H2,1-2H3,(H,15,17)/b5-3+,9-7+,10-8+ 251.15 BXGC0012756 2,5,6-Trimethoxy-9,10-Dihydrophenanthrene-1,7-Diol C17H18O5 OHYOIWRALJDPTD-UHFFFAOYSA-N COc1ccc2c(c1O)CCc1c2c(OC)c(c(c1)O)OC InChI=1S/C17H18O5/c1-20-13-7-6-10-11(15(13)19)5-4-9-8-12(18)16(21-2)17(22-3)14(9)10/h6-8,18-19H,4-5H2,1-3H3 2,5,6-trimethoxy-9,10-dihydrophenanthrene-1,7-diol 302.12 24762425 CHEMBL254599 BXGC0012757 1,6-germacradien-5-ol C15H26O JZGKKDAVPHTIQS-KDVDBFTISA-N C/C/1=C/CC(C(C)C)C(/C=C(\CCC1)/C)O InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h8,10-11,14-16H,5-7,9H2,1-4H3/b12-8-,13-10- (2Z,7Z)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,7-dien-1-ol 222.2 91748908 BXGC0012758 5-O-methyllicoricidin C27H34O5 GDAAEAXMNLVRCZ-SFHVURJKSA-N COc1cc2OC[C@H](Cc2c(c1CC=C(C)C)OC)c1ccc(c(c1O)CC=C(C)C)O InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3/t18-/m0/s1 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol 438.24 196831 BXGC0012759 Durmillone C22H18O6 SQBVRNCDBATODN-UHFFFAOYSA-N COc1cc2c(=O)c(coc2c2c1OC(C)(C)C=C2)c1ccc2c(c1)OCO2 InChI=1S/C22H18O6/c1-22(2)7-6-13-20-14(9-18(24-3)21(13)28-22)19(23)15(10-25-20)12-4-5-16-17(8-12)27-11-26-16/h4-10H,11H2,1-3H3 3-(1,3-benzodioxol-5-yl)-6-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one 378.11 12309400 BXGC0012760 methyl icosa-11,14,17-trienoate C21H36O2 XQAVRBUXEPJVRC-JSIPCRQOSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10+ methyl (11E,14E,17E)-icosa-11,14,17-trienoate 320.27 5367326 BXGC0012761 n.a C27H48O12 BZZQPBIRQSCVAL-HWAWMFQESA-N OC[C@@H]1O[C@H](OC[C@@H]2[C@H](CC[C@]3([C@@H]2CC[C@@H]3CO[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C)C(C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H48O12/c1-12(2)14-6-7-27(3)13(10-36-25-23(34)21(32)19(30)17(8-28)38-25)4-5-16(27)15(14)11-37-26-24(35)22(33)20(31)18(9-29)39-26/h12-26,28-35H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,18+,19-,20+,21+,22-,23+,24-,25-,26+,27-/m1/s1 564.31 BXGC0012762 cryptomerione C15H22O FNSXIWZZZIJORF-CQSZACIVSA-N CC(=CCCC(=C)[C@@H]1CC=C(C(=O)C1)C)C InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8,14H,3,5,7,9-10H2,1-2,4H3/t14-/m1/s1 (5R)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one 218.17 11964091 BXGC0012763 (5R,5Ar)-5-(4-Hydroxy-3,5-Dimethoxyphenyl)-5A,8,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-6-One C21H20O7 RFDMNXDDRXVJTM-PUIOOCGESA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OCC2Cc2c1cc1OCOc1c2 InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12?,18-,19+/m1/s1 (5R,5aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 384.12 10452586 CHEMBL141117 BXGC0012764 Pitheduloside C C46H74O16 WBBKABSSSHJZGN-WCSFHXAVSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tet 882.5 54581283 CHEMBL1765596 BXGC0012765 Naringenin-4'-glucoside-7-neohesperidoside C33H42O19 FHXACOPOJBXRQQ-BANNQNFNSA-N OC[C@H]1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(cc2)O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C33H42O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-7,11,17,19-20,22-36,38-45H,8-10H2,1H3/t11-,17?,19+,20+,22+,23-,24+, 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 742.23 11968791 BXGC0012766 Hanburin C33H40O6 QDXKAHJQAXFABR-SRWWWFMASA-N CC(=CC[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c(O)cc(c2C(=O)C4=C[C@](C1=O)(CC=C(C)C)C3)O)(C)C)C InChI=1S/C33H40O6/c1-18(2)9-10-21-23(34)15-24(35)26-27(36)22-16-31(13-11-19(3)4)17-25-30(7,8)39-32(29(31)37,14-12-20(5)6)33(22,25)38-28(21)26/h9,11-12,15-16,25,34-35H,10,13-14,17H2,1-8H3/t25-,31+,32-,33+/m0/s1 532.28 10554272 BXGC0012767 n.a C18H14O7 HATNSSGJRODWED-SECBINFHSA-N O=C([C@H](O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O InChI=1S/C18H14O7/c1-9(19)18(23)24-12-6-13(21)17-14(22)8-15(25-16(17)7-12)10-2-4-11(20)5-3-10/h2-9,19-21H,1H3/t9-/m1/s1 342.07 BXGC0012768 n.a C21H22O10 AIPCQJMCAJYCGF-ZIKOTGLESA-N COc1ccc(c(c1)C(=O)O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H22O10/c1-28-12-7-8-14(13(9-12)19(25)26)30-21-18(24)17(23)16(22)15(31-21)10-29-20(27)11-5-3-2-4-6-11/h2-9,15-18,21-24H,10H2,1H3,(H,25,26)/t15-,16-,17+,18-,21-/m1/s1 434.12 BXGC0012769 decaturin D C30H35NO4 AHYSWFBBMLPXFU-XBRQCBKPSA-N CC1=CC[C@H]2[C@@]([C@]31Oc1c(C3)c(=O)oc(c1)c1cccnc1)(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C InChI=1S/C30H35NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-24H,9-13,16H2,1-5H3/t23-,24+,28-,29+,30-/m0/s1 (2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione 473.26 11178957 CHEMBL479323 BXGC0012770 n.a C23H22O6 UXGOBHOKJVVTDU-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)C InChI=1S/C23H22O6/c1-11(2)5-6-14-20-13(9-10-23(3,4)29-20)18(26)16-17(25)12-7-8-15(24)19(27)22(12)28-21(14)16/h5,7-10,24,26-27H,6H2,1-4H3 5,9,10-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 394.14 11859087 BXGC0012771 Complanatine C16H27NO ICWQJNDZXVMLCK-OLZWRCARSA-N C[C@H]1C[C@@H]2C[C@@H]([C@@H]3[C@]4(C1)[C@@H]2CCCN4CCC3)O InChI=1S/C16H27NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-15,18H,2-10H2,1H3/t11-,12+,13+,14+,15-,16-/m0/s1 249.21 5479007 BXGC0012772 Gypenoside LXIV C47H80O18 RKRNJSMAHSAIAX-HZOFJCDDSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O18/c1-22(2)9-8-13-46(7,65-42-39(59)36(56)34(54)27(63-42)20-61-40-37(57)32(52)25(51)19-60-40)23-10-14-45(6)31(23)24(50)17-29-44(45,5)15-11-28-43(3,4)30(12-16-47(28,29)21-49)64-41-38(58)35(55)33(53)26(18-48)62-41/h9,23-42,48-59H,8,10-21H2,1- (2R,3R,4S,5S,6R)-2-[[12-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclo 932.53 11968541 BXGC0012773 Epimedoside C C26H28O11 FJSOHLNMRNSYFR-RGLOOMPQSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21,23,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,23-,26-/m1/s1 3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 516.16 14756216 BXGC0012774 n.a C19H28O4 WNLTXJGYAZRERY-YUGBDXPCSA-N O[C@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC(=O)C2)C)O)C InChI=1S/C19H28O4/c1-18-8-12(21)7-13(18)16-14(22)6-10-5-11(20)3-4-19(10,2)17(16)15(23)9-18/h10-11,13-14,16-17,20,22H,3-9H2,1-2H3/t10-,11+,13+,14+,16-,17+,18+,19+/m1/s1 320.2 BXGC0012775 (E)-3-Tridecen-1-yne C13H22 DIJCALIAWJLDBT-FNORWQNLSA-N CCCCCCCCC/C=C/C#C InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1,5,7H,4,6,8-13H2,2H3/b7-5+ (E)-tridec-3-en-1-yne 178.17 5363493 BXGC0012776 SAVININ C20H16O6 CMJGAYUQSLJSCR-WACFDSSMSA-N O=C1OC[C@@H](/C/1=C/c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6-/t14-/m0/s1 (3Z,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one 352.09 6509497 BXGC0012777 annomontacin C37H68O7 ALYPJDVVTYTPDW-KISQKXGMSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33-,34-,35-,36-/m0/s1 (2S)-2-methyl-4-[(2R,15S)-2,8,15-trihydroxy-15-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one 624.5 44337973 CHEMBL110441 BXGC0012778 8(12)-Drimene C15H26 WOBFHHHYXAFVKB-KCQAQPDRSA-N C=C1CC[C@@H]2[C@]([C@H]1C)(C)CCCC2(C)C InChI=1S/C15H26/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h12-13H,1,6-10H2,2-5H3/t12-,13-,15+/m0/s1 (4aS,8S,8aR)-4,4,8,8a-tetramethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene 206.2 12184338 CHEMBL507971 BXGC0012779 derrisin C23H24O8 KANDATZVPJBSEB-HBCLNWRISA-N COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1c(cc2)OC([C@@H]([C@H]1O)O)(C)C InChI=1S/C23H24O8/c1-23(2)22(26)20(25)18-12(31-23)6-5-10-19(24)17-11-7-14(27-3)15(28-4)8-13(11)29-9-16(17)30-21(10)18/h5-8,16-17,20,22,25-26H,9H2,1-4H3/t16-,17+,20+,22-/m1/s1 428.15 10274158 CHEMBL464885 BXGC0012780 n.a C14H20O2 QCJDBRHVNBUTLZ-NURSFMCSSA-N O=C1C[C@H](C)[C@@]2(C(=C1)CC[C@@H](C2)C(=O)C)C InChI=1S/C14H20O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7,9,11H,4-6,8H2,1-3H3/t9-,11-,14+/m0/s1 220.15 BXGC0012781 Pulcherrin L C27H34O5 JHLIGJWHMBDYBJ-TZTMANEESA-N O[C@@H]1C[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)[C@](C)(CCC2)COC(=O)c1ccccc1)C InChI=1S/C27H34O5/c1-17-19-10-13-31-22(19)15-21-20(17)14-23(28)27(30)25(2,11-7-12-26(21,27)3)16-32-24(29)18-8-5-4-6-9-18/h4-6,8-10,13,17,20-21,23,28,30H,7,11-12,14-16H2,1-3H3/t17-,20-,21-,23+,25+,26+,27+/m0/s1 [(4R,4aS,5R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl benzoate 438.24 53388797 BXGC0012782 n.a C24H28O6 WLBPRBAOWJHYPP-UHFFFAOYSA-N CC(=CCc1c(C)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CCC(O)(C)C)O)O)C InChI=1S/C24H28O6/c1-12(2)6-7-14-13(3)10-17-20(22(14)27)23(28)19-15(8-9-24(4,5)29)21(26)16(25)11-18(19)30-17/h6,10-11,25-27,29H,7-9H2,1-5H3 412.19 BXGC0012783 (S)-1-Phenylethanol C8H10O WAPNOHKVXSQRPX-ZETCQYMHSA-N C[C@@H](c1ccccc1)O InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 (1S)-1-phenylethanol 122.07 443135 SS1 CHEMBL348446 BXGC0012784 (2S,3R)-2,3-Epoxy-2,3-Dihydro-8-Hydroxylapacho C15H14O4 LFQYQHFKJJMVTR-LSDHHAIUSA-N CC(=CC[C@]12O[C@H]1C(=O)c1c(C2=O)c(O)ccc1)C InChI=1S/C15H14O4/c1-8(2)6-7-15-13(18)11-9(4-3-5-10(11)16)12(17)14(15)19-15/h3-6,14,16H,7H2,1-2H3/t14-,15+/m0/s1 (1aS,7aR)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione 258.09 70685624 CHEMBL2023567 BXGC0012785 n.a C20H28O3 ZUYXVRQAXIJXPF-WOUAJJJCSA-N CC1=CCC[C@@]([C@H]1CC[C@@]12CC(=C)[C@@H](C1)CCC2=O)(C)C(=O)O InChI=1S/C20H28O3/c1-13-5-4-9-19(3,18(22)23)16(13)8-10-20-11-14(2)15(12-20)6-7-17(20)21/h5,15-16H,2,4,6-12H2,1,3H3,(H,22,23)/t15-,16+,19-,20-/m1/s1 316.2 BXGC0012786 (1aR,betaR)-3beta,9beta-Dihydroxy-1abeta,5,7bbeta-trimethyl-1a,1balpha,2,3,3abeta,4,5,6,7b,8,9,9abeta-dodecahydro-beta-bromo-1H-cyclopropa[a]phenanthrene-5beta-ethanol C20H31BrO3 YATDYZPKJKQYDK-LZAQNNIQSA-N OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@H]1[C@@]2(C)C[C@@H](O)[C@H]2[C@]1(C)C2)Br InChI=1S/C20H31BrO3/c1-18(17(21)10-22)5-4-12-11(7-18)14(23)6-16-19(2)8-13(19)15(24)9-20(12,16)3/h4,11,13-17,22-24H,5-10H2,1-3H3/t11-,13+,14-,15-,16-,17+,18+,19+,20+/m1/s1 (1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol 398.15 21773110 BXGC0012787 Cephalofortuneine C20H27NO5 UEGWMHGITVWRJW-UHFFFAOYSA-N COC1CC23N(CCCc4c3cc(OC)c(c4)OC)CC(C2=CC1O)O InChI=1S/C20H27NO5/c1-24-17-7-12-5-4-6-21-11-16(23)14-8-15(22)19(26-3)10-20(14,21)13(12)9-18(17)25-2/h7-9,15-16,19,22-23H,4-6,10-11H2,1-3H3 361.19 625285 BXGC0012788 4,6-Decadiynyl 6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranoside C21H32O10 BOFOQQHNACWIOH-RHAOSNMYSA-N CCCC#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H32O10/c1-2-3-4-5-6-7-8-9-10-28-19-17(25)16(24)15(23)14(31-19)11-29-20-18(26)21(27,12-22)13-30-20/h14-20,22-27H,2-3,8-13H2,1H3/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 (2R,3R,4S,5S,6R)-2-deca-4,6-diynoxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 444.2 46830349 BXGC0012789 2-naphthaldehyde C11H8O PJKVFARRVXDXAD-UHFFFAOYSA-N O=Cc1ccc2c(c1)cccc2 InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H naphthalene-2-carbaldehyde 156.06 6201 CHEMBL2289234 BXGC0012790 n.a C5H12NO2 GMTCLSZGPOBNLA-UHFFFAOYSA-N OC(=O)C[N](C)(C)C InChI=1S/C5H12NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8) 118.09 BXGC0012791 n.a C14H20O2 RZQBBGYIEUNQIV-YUTCNCBUSA-N C[C@@H](c1ccc(o1)C)[C@H]1CC[C@](O1)(C)C=C InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3/t11-,13+,14-/m0/s1 220.15 BXGC0012792 yadanzioside F C29H38O16 BYBDRFPMKPUWDZ-NBVZOQEMSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3/t9-,11-,13+,14+,16+,17-,18+,19+,20+,21+,22+,2 642.22 3000798 BXGC0012793 feralolide C18H16O7 YAAJRTVBAVFJQG-CYBMUJFWSA-N Oc1cc(C[C@H]2OC(=O)c3c(C2)cc(cc3O)O)c(c(c1)O)C(=O)C InChI=1S/C18H16O7/c1-8(19)16-9(2-11(20)6-14(16)22)4-13-5-10-3-12(21)7-15(23)17(10)18(24)25-13/h2-3,6-7,13,20-23H,4-5H2,1H3/t13-/m1/s1 (3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one 344.09 5317333 BXGC0012794 (1S)-juziphine C18H21NO3 QRKWLDOOAQAGAE-HNNXBMFYSA-N COc1ccc2c(c1O)[C@H](Cc1ccc(cc1)O)N(CC2)C InChI=1S/C18H21NO3/c1-19-10-9-13-5-8-16(22-2)18(21)17(13)15(19)11-12-3-6-14(20)7-4-12/h3-8,15,20-21H,9-11H2,1-2H3/t15-/m0/s1 (1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol 299.15 14526074 CHEMBL462956 BXGC0012795 (3R)-3-Methyl-5,8-dihydroxy-7-chloro-3,4-dihydro-1H-2-benzopyran-1-one C10H9ClO4 MIIMVCLEBONLDP-SCSAIBSYSA-N C[C@H]1OC(=O)c2c(C1)c(O)cc(c2O)Cl InChI=1S/C10H9ClO4/c1-4-2-5-7(12)3-6(11)9(13)8(5)10(14)15-4/h3-4,12-13H,2H2,1H3/t4-/m1/s1 (3R)-7-chloro-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one 228.02 102258989 BXGC0012796 3beta-Acetoxyabieta-8,11,13-triene-12-ol C22H32O3 PHSKKUGTTBRRRA-JAXLGGSGSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCc1c2cc(O)c(c1)C(C)C)C InChI=1S/C22H32O3/c1-13(2)16-11-15-7-8-19-21(4,5)20(25-14(3)23)9-10-22(19,6)17(15)12-18(16)24/h11-13,19-20,24H,7-10H2,1-6H3/t19-,20-,22+/m0/s1 [(2S,4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate 344.24 21668708 BXGC0012797 oregonin C24H30O10 AQRNEKDRSXYJIN-IRFILORWSA-N O=C(C[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O InChI=1S/C24H30O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,16,21-24,26-32H,1-2,5-6,11-12H2/t16-,21+,22-,23+,24-/m0/s1 (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one 478.18 14707658 CHEMBL464570 BXGC0012798 n.a C32H54O MHNJBCPXLRYFRC-QJZMYNMSSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C32H54O/c1-10-24(20(2)3)12-11-21(4)28-19-22(5)32(9)27-14-13-25-23(6)29(33)16-17-30(25,7)26(27)15-18-31(28,32)8/h10,14,20-23,25-26,28-29,33H,11-13,15-19H2,1-9H3/b24-10-/t21-,22+,23+,25+,26+,28-,29+,30+,31-,32+/m1/s1 454.42 BXGC0012799 skimmin C15H16O8 VPAOSFFTKWUGAD-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 324.08 99693 CHEMBL526377 BXGC0012800 Morusyunnansins F C20H22O4 ZKQRTKHIRJLHLJ-IBGZPJMESA-N CC(=CCc1c(O)ccc2c1O[C@@H](CC2)c1ccc(cc1O)O)C InChI=1S/C20H22O4/c1-12(2)3-7-16-17(22)9-4-13-5-10-19(24-20(13)16)15-8-6-14(21)11-18(15)23/h3-4,6,8-9,11,19,21-23H,5,7,10H2,1-2H3/t19-/m0/s1 4-[(2S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol 326.15 57333040 50364138 CHEMBL1951300 BXGC0012801 n.a C15H20O3 UCBTXCZDWDKENW-RMRHIDDWSA-N C=C1CC[C@H]([C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C)O InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h11-13,16H,1,4-7H2,2-3H3/t11-,12-,13+,15+/m0/s1 (4aS,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one 248.14 21635672 BXGC0012802 kadsulignan L C23H26O7 RNIZTMIJCBCDBR-XJSVZPCESA-N COc1cc2[C@H]3O[C@H]([C@@H]([C@@H]3C)C)c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1 414.17 44575997 CHEMBL485477 BXGC0012803 7-Methoxycrinamabine C17H21NO6 DFOCCDUEYLZMRH-UQCMEYCASA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@@]3(O)CC[C@@H]([C@@H]4O)O InChI=1S/C17H21NO6/c1-22-13-9-7-18-5-4-16(10(9)6-12-14(13)24-8-23-12)15(20)11(19)2-3-17(16,18)21/h6,11,15,19-21H,2-5,7-8H2,1H3/t11-,15-,16+,17-/m0/s1 335.14 70698020 BXGC0012804 (+)-1-Hydroxypinoresinol-4''-O-beta-D-glucopyranoside C26H32O12 GQLQVPZSTWXDBQ-DVPLLZJVSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C2OCC3(C2COC3c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14?,19-,20-,21+,22-,23?,24?,25-,26?/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 536.19 5318329 BXGC0012805 n.a C20H26O5 IKFUOVBMEQRIIS-LTKYSVDLSA-N O=C[C@@H]1C=C(C(C)C)C(=C2[C@H]1[C@]1(CCCC([C@@H]1C=O)(C)C)C(=O)O2)O InChI=1S/C20H26O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-12,14-15,23H,5-7H2,1-4H3/t12-,14-,15-,20+/m0/s1 346.18 BXGC0012806 domoic acid C15H21NO6 VZFRNCSOCOPNDB-UQJDIMSYSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C=C\[C@@H](C(=O)O)C)/C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10-,11+,13-/m0/s1 (2S,3S,4S)-4-[(2Z,4E,6S)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 311.14 5311075 BXGC0012807 (+)-(S)-dihydro-ar-turmerone C15H22O FWSUEHMNQCROMJ-ZDUSSCGKSA-N CC(CC(=O)C[C@@H](c1ccc(cc1)C)C)C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-8,11,13H,9-10H2,1-4H3/t13-/m0/s1 (6S)-2-methyl-6-(4-methylphenyl)heptan-4-one 218.17 13970960 50335906 CHEMBL1668334 BXGC0012808 Resibufaginol C24H32O5 XTGMXQCGCNTMEI-RLKKFORUSA-N OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)O InChI=1S/C24H32O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12,15-20,25-26H,3-4,6-11,13H2,1H3/t15-,16+,17+,18-,19-,20-,22-,23-,24-/m1/s1 400.22 12314891 CHEMBL515346 BXGC0012809 n.a C16H15NO2 PESGIJSKABCHLK-YPKPFQOOSA-N O=C1C=C/C(=C\2/NOC(C2)c2ccccc2)/C=C1C InChI=1S/C16H15NO2/c1-11-9-13(7-8-15(11)18)14-10-16(19-17-14)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3/b14-13- (4Z)-2-methyl-4-(5-phenyl-1,2-oxazolidin-3-ylidene)cyclohexa-2,5-dien-1-one 253.11 BXGC0012810 6-(2-hydroxyphenyl)-4-methoxy-2-pyrone C12H10O4 FUNJTUFBEHVWPN-UHFFFAOYSA-N COc1cc(=O)oc(c1)c1ccccc1O InChI=1S/C12H10O4/c1-15-8-6-11(16-12(14)7-8)9-4-2-3-5-10(9)13/h2-7,13H,1H3 6-(2-hydroxyphenyl)-4-methoxypyran-2-one 218.06 44435547 CHEMBL396862 BXGC0012811 n.a C15H20BrClO BWALZYVILRSXNY-FGARJFSKSA-N CC[C@H]([C@H]1CC=CC[C@H]([C@H](O1)C/C=C\C#C)Cl)Br InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7?/t12-,13-,14-,15-/m1/s1 330.04 BXGC0012812 (2S)-2alpha-(3,5-Dimethoxy-4-hydroxyphenyl)-3beta-[6-O-[(Z)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyloxymethyl]-4beta-(3-methoxy-4-hydroxybenzyl)tetrahydrofuran C37H44O15 QIVBVEZLUWGMPA-ZMKKNZQLSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1CO[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C37H44O15/c1-45-26-12-19(5-8-24(26)38)7-10-31(40)49-18-30-33(42)34(43)35(44)37(52-30)51-17-23-22(11-20-6-9-25(39)27(13-20)46-2)16-50-36(23)21-14-28(47-3)32(41)29(15-21)48-4/h5-10,12-15,22-23,30,33-39,41-44H,11,16-18H2,1-4H3/b10-7-/t22-,23-,30+,33 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 728.27 102408530 BXGC0012813 Notoamide P C26H30BrN3O5 CMOVPBJSCURJDN-RRGUOAIQSA-N C=CC([C@]12Nc3c([C@]2(O)C[C@]2(N1C(=O)[C@@H]1CCCN1C2=O)O)cc(c1c3C=CC(O1)(C)C)Br)(C)C InChI=1S/C26H30BrN3O5/c1-6-22(2,3)26-24(33,13-25(34)21(32)29-11-7-8-17(29)20(31)30(25)26)15-12-16(27)19-14(18(15)28-26)9-10-23(4,5)35-19/h6,9-10,12,17,28,33-34H,1,7-8,11,13H2,2-5H3/t17-,24+,25-,26-/m0/s1 543.14 46919486 BXGC0012814 n.a C22H29NO3 DWUXLTHMRXTVCJ-RDWLVGASSA-N CC(=O)OC1C2CC3C4(C1C15CCCC6(C5[C@@](C4)(N(C31)C6)O)C)CC2=C InChI=1S/C22H29NO3/c1-11-8-20-9-22(25)18-19(3)5-4-6-21(18)16(20)15(26-12(2)24)13(11)7-14(20)17(21)23(22)10-19/h13-18,25H,1,4-10H2,2-3H3/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22-/m0/s1 355.21 5321446 BXGC0012815 Annomuricin A C35H64O8 LPDLLEWSLYZCOC-SIQKIFQBSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@H]([C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28+,29+,30+,31-,32+,33+,34+/m0/s1 (2S)-2-methyl-4-[(2R,8R,9R,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 612.46 44575649 CHEMBL452632 BXGC0012816 (13E)-1alpha,5,8-Trihydroxylabd-13-en-12-one C20H34O4 WPMWSYYVAMDDNR-URNWNBMOSA-N C/C=C(/C(=O)C[C@H]1[C@](C)(O)CC[C@@]2([C@]1(C)[C@@H](O)CCC2(C)C)O)\C InChI=1S/C20H34O4/c1-7-13(2)14(21)12-15-18(5,23)10-11-20(24)17(3,4)9-8-16(22)19(15,20)6/h7,15-16,22-24H,8-12H2,1-6H3/b13-7+/t15-,16-,18+,19-,20+/m0/s1 (E)-1-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-3-en-2-one 338.25 15329764 CHEMBL3600945 BXGC0012817 Wilfoside C C48H70O17 NMHNNGLQZHGFFA-FRCLPOJLSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccc(cc3)O)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C48H70O17/c1-24-40(52)33(57-7)21-38(59-24)65-42-26(3)61-39(22-34(42)58-8)64-41-25(2)60-37(20-32(41)51)62-31-14-15-44(5)29(19-31)13-16-47(55)35(44)23-36(63-43(53)28-9-11-30(50)12-10-28)45(6)46(54,27(4)49)17-18-48(45,47)56/h9-13,24-26,31-42,50-52,5 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,1 918.46 102165350 BXGC0012818 PRUNOSE I C32H40O18 IWFNDNSEUAIXJM-KVWRXITHSA-N CC(=O)OC[C@@]1(OC[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)OC(=O)C)OC(=O)C)O[C@@H]([C@@H]([C@H]1O)OC(=O)C)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C32H40O18/c1-16(33)42-12-24-28(46-18(3)35)30(48-20(5)37)27(40)23(49-24)14-45-32(15-44-17(2)34)31(41)29(47-19(4)36)25(50-32)13-43-26(39)11-8-21-6-9-22(38)10-7-21/h6-11,23-25,27-31,38,40-41H,12-15H2,1-5H3/b11-8+/t23-,24-,25-,27+,28-,29+,30-,31-,32- [(2R,3R,4R,5R)-3-acetyloxy-5-(acetyloxymethyl)-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-4-hydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 712.22 44575960 50260166 CHEMBL504221 BXGC0012819 oleandrin C32H48O9 JLPDBLFIVFSOCC-XYXFTTADSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 576.33 11541511 CHEMBL4285883 BXGC0012820 4-Tridecen-6-yne, (E)- C13H22 NPZMKXJJWSFOQL-VQHVLOKHSA-N CCCCCCC#C/C=C/CCC InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h7,9H,3-6,8,10,12H2,1-2H3/b9-7+ (E)-tridec-4-en-6-yne 178.17 5367374 BXGC0012821 prelactone B C9H16O3 GZGROEXVPWSNDV-LKEWCRSYSA-N O=C1C[C@@H](O)[C@@H]([C@H](O1)C(C)C)C InChI=1S/C9H16O3/c1-5(2)9-6(3)7(10)4-8(11)12-9/h5-7,9-10H,4H2,1-3H3/t6-,7+,9+/m0/s1 (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one 172.11 11105821 BXGC0012822 4-Bromo-5-(Bromomethylene)Furan-2(5H)-One C5H2Br2O2 DPGLBHQUHFJRJS-RQOWECAXSA-N Br/C=C/1\OC(=O)C=C1Br InChI=1S/C5H2Br2O2/c6-2-4-3(7)1-5(8)9-4/h1-2H/b4-2- (5Z)-4-bromo-5-(bromomethylidene)furan-2-one 251.84 10131246 CHEMBL1253219 BXGC0012823 6alpha-[6-O-[(E)-3-(4-Hydroxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-4,4a,5,6-tetrahydro-4aalpha-hydroxy-5beta-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one C25H28O12 CRZUKDMWTZQWQG-DOIYPIOUSA-N C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H28O12/c1-2-15-23(35-11-16-22(31)33-10-9-25(15,16)32)37-24-21(30)20(29)19(28)17(36-24)12-34-18(27)8-5-13-3-6-14(26)7-4-13/h2-8,11,15,17,19-21,23-24,26,28-30,32H,1,9-10,12H2/b8-5+/t15-,17+,19+,20-,21+,23-,24-,25+/m0/s1 [(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 520.16 101394765 BXGC0012824 n.a C16H14O8 OAVCGVSJTQIJAZ-JKSUJKDBSA-N COc1cc(O)cc2c1C(=O)[C@@H]([C@H](O2)c1cc(O)c(c(c1)O)O)O InChI=1S/C16H14O8/c1-23-10-4-7(17)5-11-12(10)14(21)15(22)16(24-11)6-2-8(18)13(20)9(19)3-6/h2-5,15-20,22H,1H3/t15-,16+/m0/s1 334.07 BXGC0012825 Gelsamydine C29H36N2O6 RYYFGGXCSSVYIZ-UHFFFAOYSA-N OCC1C(C)CC2C1C(CC(C1=NC3C4C1CC(C1(C3)C(=O)N(c3c1cccc3)OC)OC4)C)C(=O)O2 InChI=1S/C29H36N2O6/c1-14-9-23-25(18(14)12-32)17(27(33)37-23)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3 508.26 5317540 BXGC0012826 n.a C24H42N2 ZUKZAQFFEBCYLE-FZDJYLQRSA-N CN([C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C)C InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17+,18+,19+,20+,21-,22-,23-,24-/m0/s1 358.33 BXGC0012827 Aceticacid, -,ethylester, - C5H9NO3S KWUFIDBPFUUSIN-XQRVVYSFSA-N CCOC(=O)/C(=N/O)/SC InChI=1S/C5H9NO3S/c1-3-9-5(7)4(6-8)10-2/h8H,3H2,1-2H3/b6-4- ethyl (2Z)-2-hydroxyimino-2-methylsulfanylacetate 163.03 20260950 BXGC0012828 Lycoctonine C25H41NO7 YOTUXHIWBVZAJQ-GCCMSUICSA-N CO[C@@H]1C[C@@]2(O)C3[C@H]([C@@H]1CC3[C@@]13[C@H]4[C@]2(O)C(OC)C1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15-,16+,17?,18+,19?,20?,21+,22+,23-,24+,25-/m1/s1 467.29 23641114 BXGC0012829 n.a C42H32O9 FWPQMKZSFDFHKZ-IKPIUSLMSA-N Oc1ccc(cc1)[C@H]1c2cc(O)ccc2[C@@H]2c3c([C@H]1c1c(O)cc(c4c1[C@H]2[C@@H]([C@H]4c1cc(O)cc(c1)O)c1ccc(cc1)O)O)cc(O)cc3O InChI=1S/C42H32O9/c43-21-5-1-18(2-6-21)33-28-14-23(45)9-10-27(28)37-36-29(15-26(48)16-30(36)49)38(33)40-32(51)17-31(50)39-35(20-11-24(46)13-25(47)12-20)34(41(37)42(39)40)19-3-7-22(44)8-4-19/h1-17,33-35,37-38,41,43-51H/t33-,34+,35+,37+,38+,41-/m0/s1 680.2 BXGC0012830 Ethyl L-lactate C5H10O3 LZCLXQDLBQLTDK-BYPYZUCNSA-N CCOC(=O)[C@@H](O)C InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m0/s1 ethyl (2S)-2-hydroxypropanoate 118.06 92831 CHEMBL3560966 BXGC0012831 aloeresin A C28H28O11 QACRJXSXSVUOFZ-HINKZNOMSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 540.16 5317657 BXGC0012832 Cymarine C30H44O9 XQCGNURMLWFQJR-LZLVDNNYSA-N COC1CC(O[C@H]2CC[C@]3([C@](C2)(O)CCC2C3CC[C@]3([C@]2(O)CCC3C2=CC(=O)OC2)C)C=O)OC(C1O)C InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17?,19-,20?,21?,22?,23?,25?,26?,27+,28-,29-,30-/m0/s1 (3S,5S,10S,13R,14S)-5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 548.3 6708764 BXGC0012833 Epigomisin O C23H28O7 GWDFJIBHVSYXQL-ZKTNFTSUSA-N COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m0/s1 416.18 5317081 CHEMBL521975 BXGC0012834 29-hydroxyfriedelin C30H50O2 NAOCHKKFDYTOII-MGIZKUGISA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)C InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bS)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 442.38 14108943 50242230 CHEMBL516320 BXGC0012835 Geranyl propionate C13H22O2 BYCHQEILESTMQU-FMIVXFBMSA-N CCC(=O)OC/C=C(/CCC=C(C)C)\C InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+ [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate 210.16 5355853 BXGC0012836 n.a C42H66O20 DDZSTZLOUPLIAN-IGGVZGQQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)OCC[C@@H](CCC[C@@H](COC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O20/c1-19(10-13-55-35(51)23-17-57-37(27-21(23)8-11-41(27,3)53)61-39-33(49)31(47)29(45)25(14-43)59-39)6-5-7-20(2)16-56-36(52)24-18-58-38(28-22(24)9-12-42(28,4)54)62-40-34(50)32(48)30(46)26(15-44)60-40/h17-22,25-34,37-40,43-50,53-54H,5-16H2,1 890.41 BXGC0012837 Arnoamine D C22H17N3O2 IWIBKNRYVHDQHU-UHFFFAOYSA-N CC(=CC(=Nc1cc2c3n1c1ccccc1c1c3c(c(c2)O)ncc1)O)C InChI=1S/C22H17N3O2/c1-12(2)9-19(27)24-18-11-13-10-17(26)21-20-15(7-8-23-21)14-5-3-4-6-16(14)25(18)22(13)20/h3-11,26H,1-2H3,(H,24,27) 355.13 73346121 CHEMBL2419311 BXGC0012838 isocryptotanshinone C19H20O3 VUIHARLRBGHPEA-UHFFFAOYSA-N CC1COC2=C1C(=O)c1c(C2=O)c2CCCC(c2cc1)(C)C InChI=1S/C19H20O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,10H,4-5,8-9H2,1-3H3 4,4,8-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione 296.14 626608 BXGC0012839 Caesalpinin L C24H34O7 ZUOSXOQNJTXIGG-XWVCWXBLSA-N CC(=O)O[C@H]1C[C@@]2(O)C(C)(C)CC[C@@H]([C@@]2([C@@H]2[C@@H]1[C@@](C)(O)c1c(C2)occ1)C)OC(=O)C InChI=1S/C24H34O7/c1-13(25)30-18-12-24(28)21(3,4)9-7-19(31-14(2)26)22(24,5)16-11-17-15(8-10-29-17)23(6,27)20(16)18/h8,10,16,18-20,27-28H,7,9,11-12H2,1-6H3/t16-,18-,19-,20-,22-,23-,24+/m0/s1 [(1S,4aR,6S,6aS,7R,11aS,11bS)-6-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 434.23 11561120 BXGC0012840 Imbricatin C16H14O4 GNUBOQVVIAMPSG-UHFFFAOYSA-N COc1c(O)cc2c3c1COc1c3c(CC2)cc(c1)O InChI=1S/C16H14O4/c1-19-16-11-7-20-13-6-10(17)4-8-2-3-9(5-12(16)18)14(11)15(8)13/h4-6,17-18H,2-3,7H2,1H3 270.09 14237636 BXGC0012841 cis-p-2-Menthen-1-ol C10H18O NGXNAIZTJAUMGV-BDAKNGLRSA-N O[C@@H]1CC[C@@H](C=C1)C(C)(C)C InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h4,6,8-9,11H,5,7H2,1-3H3/t8-,9+/m1/s1 (1R,4S)-4-tert-butylcyclohex-2-en-1-ol 154.14 6427100 BXGC0012842 alpha-Farnesene C15H24 CXENHBSYCFFKJS-LOQWIJHWSA-N C=C/C(=C\C/C=C(\CCC=C(C)C)/C)/C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12- (3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene 204.19 5317320 BXGC0012843 N-[(2S,3R,4E,8E)-1,3-Dihydroxyoctadeca-4,8-Dien-2-Yl]Hexadecanamide C34H65NO3 GMWIWVUTMCBDSP-ILAZMTIGSA-N CCCCCCCCCCCCCCCC(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19+,29-27+/t32-,33+/m0/s1 N-[(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide 535.5 14331917 50289521 CHEMBL37460 BXGC0012844 Lupulone A C26H36O4 WOAGFYGUGHOSMR-UHFFFAOYSA-N CC(=CCC1=C2OC(C)(C)C=CC2(C(=O)C(=C1O)C(=O)CC(C)C)CC=C(C)C)C InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3 7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one 412.26 11223675 CHEMBL480268 BXGC0012845 Ajugacumbin A C27H38O7 TWZAPYCYRPQAOD-PIJHPVSDSA-N C/C=C(/C(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CCC[C@]12OC1)(C)CCC1=CC(=O)OC1)C)\C InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1 [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate 474.26 14447801 CHEMBL1813868 BXGC0012846 Nobilone C14H10O4 GLMNDDJSYQXNSY-UHFFFAOYSA-N COc1cc(O)cc2c1c1ccc(cc1C2=O)O InChI=1S/C14H10O4/c1-18-12-6-8(16)5-11-13(12)9-3-2-7(15)4-10(9)14(11)17/h2-6,15-16H,1H3 2,7-dihydroxy-4-methoxyfluoren-9-one 242.06 16104871 CHEMBL385256 BXGC0012847 30-Hydroxylup-20(29)-en-3-one C30H48O2 ZUBZPUNHXGLZSQ-BHMAJAPKSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 440.37 15038289 CHEMBL481051 BXGC0012848 3-((O-6-deoxymannopyranosyl-1-2-O-(xylopyranosyl-1-3)arabinopyranosyl)oxy)-21-glucopyranosyloxy-20-hydroxydammar-24-en-19-al C52H86O21 AFEVCSJFNQWWDF-AZFNEDKCSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihy 1046.57 16007240 BXGC0012849 Isocyasterone C29H44O8 NEFYSBQJYCICOG-KBTANIATSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@@H]1C)O)(O)C)C InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28+,29-/m1/s1 (3R,4S,5R)-4-[(2R,3S)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one 520.3 56841054 BXGC0012850 Gomisin C23H30O7 FNANNZAGLCKFOL-MVBRQXBDSA-N COc1cc2C(O)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c(c(c3)O)OC InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19?/m0/s1 418.2 5317796 BXGC0012851 (Z)-2-Methyl-2-butenoic acid [(4S)-2-oxo-3,4abeta,5beta-trimethyl-6beta,9beta-dihydroxy-2,4,4a,5,6,7,8,8abeta,9,9aalpha-decahydronaphtho[2,3-b]furan]-4beta-yl ester C20H28O6 CEFVJFNDUOLSEQ-QQFXRVDWSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2[C@@H]([C@@H]2[C@@]1(C)[C@@H](C)[C@@H](O)CC2)O)/C InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-14-10(3)19(24)25-16(14)15(22)12-7-8-13(21)11(4)20(12,17)5/h6,11-13,15-17,21-22H,7-8H2,1-5H3/b9-6-/t11-,12+,13-,15+,16-,17+,20+/m0/s1 [(4S,4aR,5R,6S,8aS,9R,9aS)-6,9-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 364.19 10784989 BXGC0012852 n.a C15H20O3 IXMDYOSMFGVWJY-ZUVQAIGSSA-N CC1=C2C[C@]3(C)[C@@H](C)CCC(=O)[C@@H]3C[C@@H]2OC1=O InChI=1S/C15H20O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h8,11,13H,4-7H2,1-3H3/t8-,11-,13-,15+/m0/s1 248.14 BXGC0012853 n.a C62H52O16 MPIYIDQWIUXIQD-AHLDTSHMSA-N OC[C@@H]1O[C@@H](c2cc(O)cc(c2)[C@H]2[C@H](Oc3c2c(cc(c3)O)[C@@H]2[C@H](c3ccc(cc3)O)[C@@H]3c4c2c(O)cc2c4[C@@H](c4c([C@H]3c3ccc(cc3)O)c(O)cc(c4)O)[C@@H](O2)c2ccc(cc2)O)c2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C62H52O16/c63-25-45-57(73)58(74)59(75)62(78-45)31-17-30(18-36(68)19-31)48-50-40(21-38(70)23-43(50)76-60(48)28-5-13-34(66)14-6-28)51-47(27-3-11-33(65)12-4-27)55-46(26-1-9-32(64)10-2-26)49-39(20-37(69)22-41(49)71)52-54-44(24-42(72)53(51)56(54)55)77 1052.33 BXGC0012854 Dichrostachine M C37H42O8 NWFRZQVUFDCHQD-CTGSLWKSSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C37H42O8/c1-19-9-10-22-34(42)29(44-7)18-31(41)37(22,32-17-27(40)33-26(39)13-21(43-6)14-28(33)45-32)23(19)15-24-20(2)25(38)16-30-35(3,4)11-8-12-36(24,30)5/h9,13-14,17-18,22-24,30,39H,2,8,10-12,15-16H2,1,3-7H3/t22-,23+,24-,30-,36+,37-/m0/s1 (4aR,8R,8aS)-8-[[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione 614.29 44557283 CHEMBL1077625 BXGC0012855 Pulchelstyrene C C18H20O5 VNKBHCHOGRIOTN-GQCTYLIASA-N COc1cc(C/C=C/c2ccc(c(c2OC)O)OC)ccc1O InChI=1S/C18H20O5/c1-21-15-10-8-13(18(23-3)17(15)20)6-4-5-12-7-9-14(19)16(11-12)22-2/h4,6-11,19-20H,5H2,1-3H3/b6-4+ 3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-1-enyl]-2,6-dimethoxyphenol 316.13 11472544 CHEMBL462719 BXGC0012856 Crispine B C14H16NO2 BHUXEEVRLQFWKE-UHFFFAOYSA-N COc1cc2c(cc1OC)cc[n+]1c2CCC1 InChI=1S/C14H16NO2/c1-16-13-8-10-5-7-15-6-3-4-12(15)11(10)9-14(13)17-2/h5,7-9H,3-4,6H2,1-2H3/q+1 8,9-dimethoxy-2,3-dihydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium 230.12 10105261 BXGC0012857 11,13-dihydrolactucopicrin C23H24O7 ICJJPTZLMALYBH-ZUQDHHQASA-N OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)OC(=O)Cc1ccc(cc1)O InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1 [(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 412.15 14565842 BXGC0012858 Glycamil C42H62O16.H3N ILRKKHJEINIICQ-UFTZEXNXSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)C(O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H (2S,3S,4S,5R,6R)-6-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carb 822.4 45357226 BXGC0012859 n.a C30H22O8 DJTVMANCSQLMCX-ZEQRLZLVSA-N OCc1cc(O)c2c(c1)[C@H](c1c(C2=O)c(O)ccc1)[C@H]1c2cc(C)cc(c2C(=O)c2c1cc(O)cc2O)O InChI=1S/C30H22O8/c1-12-5-16-24(18-9-14(32)10-22(36)28(18)30(38)26(16)20(34)6-12)23-15-3-2-4-19(33)25(15)29(37)27-17(23)7-13(11-31)8-21(27)35/h2-10,23-24,31-36H,11H2,1H3/t23-,24-/m0/s1 510.13 BXGC0012860 4,4-Dimethyl-3-(3-methylbut-3-enylidene)-2-methylenebicyclo[4.1.0]heptane C15H22 PHDRQUPMFWWDKK-AUWJEWJLSA-N CC(=C)C/C=C\1/C(=C)C2CC2CC1(C)C InChI=1S/C15H22/c1-10(2)6-7-14-11(3)13-8-12(13)9-15(14,4)5/h7,12-13H,1,3,6,8-9H2,2,4-5H3/b14-7- (4E)-3,3-dimethyl-4-(3-methylbut-3-enylidene)-5-methylidenebicyclo[4.1.0]heptane 202.17 5371839 BXGC0012861 Kushenol M C30H36O7 AMIPWEKLJVRITL-XRRXVPKJSA-N CC(=CC[C@@H](C(=C)C)Cc1c2O[C@@H]([C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)c1ccc(cc1O)O)C InChI=1S/C30H36O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,28,30-34,36H,5,9,11,13H2,1-4,6H3/t18-,28+,30-/m1/s1 (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 508.25 180948 BXGC0012862 5-Dodecen-7-yne C12H20 RAWCIZOYSXHPJN-UHFFFAOYSA-N CCCCC=CC#CCCCC InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h9,11H,3-8H2,1-2H3 dodec-5-en-7-yne 164.16 27820 BXGC0012863 Kallolide A acetate C22H26O5 FVHJAJORVDHEDF-KRQVXIAISA-N CC(=O)O[C@H]1[C@@H](CCC2=C[C@H]([C@H](c3oc1c(C)c3)C(=C)C)OC2=O)C(=C)C InChI=1S/C22H26O5/c1-11(2)16-8-7-15-10-18(27-22(15)24)19(12(3)4)17-9-13(5)20(26-17)21(16)25-14(6)23/h9-10,16,18-19,21H,1,3,7-8H2,2,4-6H3/t16-,18+,19-,21-/m0/s1 370.18 10090556 BXGC0012864 pericalline C18H20N2 LCVACABZTLIWCE-MIJQFGFMSA-N C/C=C/1\CN2CC[C@H]1C(=C)c1c(C2)c2c([nH]1)cccc2 InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3+/t14-/m0/s1 264.16 6602271 BXGC0012865 Isorhamnetin-3-O-.beta.-D-glucopyranoside C23H24O11 ACDZACLWASKTRT-VQGUZFFKSA-N OC[C@H]1C[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-32-14-4-9(2-3-12(14)26)22-23(20(30)17-13(27)6-11(25)7-15(17)33-22)34-16-5-10(8-24)18(28)21(31)19(16)29/h2-4,6-7,10,16,18-19,21,24-29,31H,5,8H2,1H3/t10-,16-,18-,19+,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one 476.13 15959353 BXGC0012866 n.a C26H36O5 ZYZOFJJZDAYDND-LZLNYOMDSA-N CCCC(=O)OCC(=C)[C@@H]1CC/C(=C/CCc2cc(C/C(=C/C1)/C)oc2)/COC(=O)C InChI=1S/C26H36O5/c1-5-7-26(28)31-16-20(3)24-12-10-19(2)14-25-15-23(18-30-25)9-6-8-22(11-13-24)17-29-21(4)27/h8,10,15,18,24H,3,5-7,9,11-14,16-17H2,1-2,4H3/b19-10+,22-8-/t24-/m0/s1 428.26 BXGC0012867 n.a C35H62O6 CUYGVCVTDFNAFS-LEMGOPKFSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H62O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-19-29-30(36)31(37)32(38)33(39)41-29/h20-33,36-39H,7-19H2,1-6H3/t21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32+,33+,34+,35-/m1/s1 578.45 BXGC0012868 3,7-dimethylgalangin C17H14O5 OYCOUDKDRFJOCP-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccccc1 InChI=1S/C17H14O5/c1-20-11-8-12(18)14-13(9-11)22-16(17(21-2)15(14)19)10-6-4-3-5-7-10/h3-9,18H,1-2H3 5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one 298.08 5748697 CHEMBL1097683 BXGC0012869 (+)-Gallocatechin-hexacetate C27H26O13 GTPHHLBEAVQTMM-IZZNHLLZSA-N CC(=O)Oc1cc2O[C@H](c3cc(OC(=O)C)c(c(c3)OC(=O)C)OC(=O)C)[C@H](Cc2c(c1)OC(=O)C)OC(=O)C InChI=1S/C27H26O13/c1-12(28)34-19-9-21(35-13(2)29)20-11-25(38-16(5)32)26(40-22(20)10-19)18-7-23(36-14(3)30)27(39-17(6)33)24(8-18)37-15(4)31/h7-10,25-26H,11H2,1-6H3/t25-,26+/m0/s1 [(2R,3S)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate 558.14 5317460 BXGC0012870 7-Hydroxylaurene C15H20O TWNGKYVFHDFBJI-SWLSCSKDSA-N C=C1CC[C@@]([C@H]1C)(C)c1ccc(cc1O)C InChI=1S/C15H20O/c1-10-5-6-13(14(16)9-10)15(4)8-7-11(2)12(15)3/h5-6,9,12,16H,2,7-8H2,1,3-4H3/t12-,15+/m0/s1 2-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-5-methylphenol 216.15 11096028 BXGC0012871 maltose C12H22O11 DKXNBNKWCZZMJT-WUJBLJFYSA-N OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal 342.12 181526 BXGC0012872 [(25S)-26-(beta-D-Glucopyranosyloxy)-22alpha-methoxyfurosta-5-ene-3beta-yl]2-O-alpha-L-rhamnopyranosyl-3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C58H96O27 SYSUVSWAEOKAPR-MZVWYRGJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C58H96O27/c1-22(21-75-51-44(70)41(67)37(63)32(18-59)79-51)10-15-58(74-7)23(2)35-31(85-58)17-30-28-9-8-26-16-27(11-13-56(26,5)29(28)12-14-57(30,35)6)78-55-50(84-52-45(71)40(66)36(62)24(3)76-52)49(39(65)34(20-61)81-55)83-53-47(73)43(69)48(25(4)77-5 1224.61 11094424 CHEMBL444732 BXGC0012873 n.a C20H23NO3 XWQSYLYFCJTIEL-BTLPPRQPSA-N O=C(N1CCCC1)/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2 InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2/b4-2+,9-5+,10-6+ (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one 325.17 11964516 CHEMBL1669578 BXGC0012874 Continentalic acid C20H30O2 MHVJRKBZMUDEEV-XIHRTOKZSA-N C=C[C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20-/m1/s1 (1R,4aS,4bR,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 302.22 10086296 CHEMBL1735595 BXGC0012875 n.a C20H30O8 MGXGYVFGGBQQIP-PAMUPXPHSA-N CC(CC(=O)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@]([C@@H]1[C@H]2O1)(C)O)O)C InChI=1S/C20H30O8/c1-8(2)6-11(21)26-10-7-18(4,23)20(25)14(19(5,24)15-16(20)28-15)13-12(10)9(3)17(22)27-13/h8-10,12-16,23-25H,6-7H2,1-5H3/t9-,10-,12+,13-,14-,15-,16+,18+,19-,20+/m0/s1 398.19 BXGC0012876 Humantenmine C19H22N2O3 BIGABVPVCRHEES-JZMALMJRSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3C[C@@H]2OC[C@H]13)CC InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17+,19+/m1/s1 326.16 11823587 BXGC0012877 curcumanolide A C15H22O2 KHOTZHZBHNDKOB-CORIIIEPSA-N CC(=C1C[C@@]2(OC1=O)[C@@H](C)CC[C@H]2C(=C)C)C InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3/t11-,13-,15+/m0/s1 (5R,6S,9S)-6-methyl-3-propan-2-ylidene-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one 234.16 10014272 CHEMBL2332433 BXGC0012878 [(25R)-5alpha-Spirostan-3beta-yl]2-O-alpha-L-rhamnopyranosyl-4-O-beta-D-glucopyranosyl-beta-D-galactopyranoside C45H74O17 MTIGBMJVOSJZQH-NZAXNGIGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h19-42,46-54H,6-18H2,1-5H3/t19- 886.49 101992949 BXGC0012879 Laurentixanthone C C28H30O6 AQUXPMPDPAMIHE-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)oc1c(c2=O)c(O)c2c(c1CC=C(C)C)OC(C=C2)(C)C)C InChI=1S/C28H30O6/c1-14(2)7-9-16-20(29)13-19-23(31)21-22(30)17-11-12-28(5,6)34-25(17)18(10-8-15(3)4)26(21)33-27(19)24(16)32/h7-8,11-13,29-30,32H,9-10H2,1-6H3 5,8,10-trihydroxy-2,2-dimethyl-9,12-bis(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 462.2 16724087 BXGC0012880 deoxypodophyllotoxin C22H22O7 ZGLXUQQMLLIKAN-SMHULIPUSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@H]2Cc2c1cc1OCOc1c2 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19-,20-/m1/s1 398.14 332809 CHEMBL476679 BXGC0012881 n.a C23H22O7 VJUBMORWJMSGDS-QSNUMARGSA-N O=C[C@H]1CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14-,17+,20-,21+,22+/m1/s1 410.14 BXGC0012882 Dihydrobungeanool C18H31NO2 OMYRBCZBTQDJHF-FINOOKRKSA-N CCCCC/C=C/CC/C=C/C=C/C(=NCC(O)(C)C)O InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8+,13-12+,15-14+ (2E,4E,8E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8-trienamide 293.24 101936592 BXGC0012883 USTUSOLATE A C23H34O5 VYUGROORELIDOB-MOHQOPMHSA-N C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CO InChI=1S/C23H34O5/c1-5-6-7-8-9-11-19(26)28-18-14-17(15-24)23(27,16-25)22(4)13-10-12-21(2,3)20(18)22/h5-9,11,14,18,20,24-25,27H,10,12-13,15-16H2,1-4H3/b6-5+,8-7+,11-9+/t18-,20+,22+,23-/m1/s1 [(1R,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate 390.24 23843911 BXGC0012884 n.a C21H28O3 XQXBACZATWJMSK-OAQYLSRUSA-N OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(c(c2)O)C(C)(C)C)C InChI=1S/C21H28O3/c1-19(2,3)14-10-12-13(11-15(14)22)21(6)9-7-8-20(4,5)18(21)17(24)16(12)23/h10-11,22,24H,7-9H2,1-6H3/t21-/m1/s1 328.2 BXGC0012885 Isoxanthohumol C21H22O5 YKGCBLWILMDSAV-UHFFFAOYSA-M COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)[O-])CC=C(C)C InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3/p-1 2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate 353.14 25200491 BXGC0012886 n.a C52H88O24 CBITYXQPHKKIBT-JVGAROPFSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@ InChI=1S/C52H88O24/c1-20(19-68-46-40(63)38(61)35(58)30(16-53)71-46)9-12-52(67-6)21(2)33-29(76-52)14-26-24-8-7-23-13-28(27(56)15-51(23,5)25(24)10-11-50(26,33)4)70-49-45(75-47-41(64)37(60)34(57)22(3)69-47)43(66)44(32(18-55)73-49)74-48-42(65)39(62)36(59)31(1 1096.57 BXGC0012887 Cedranone C15H24O CHPQWDBBFXQHQC-UHFFFAOYSA-N O=C1CC23CC(C1C)C(C3CCC2C)(C)C InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3 220.18 111402 BXGC0012888 2-Methyl-3,4-Dihydro-1H-Isoquinoline C10H13N KYXSVGVQGFPNRQ-UHFFFAOYSA-N CN1CCc2c(C1)cccc2 InChI=1S/C10H13N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3 2-methyl-3,4-dihydro-1H-isoquinoline 147.1 15362 50014651 CHEMBL22053 BXGC0012889 Cirensenoside O C48H78O17 QDUNASUIHMLOJM-VYEWMGKISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1 926.52 169187 50322753 CHEMBL1171448 BXGC0012890 oleiferin C C20H22O5 SDXLCXZRXWWAGW-MTJIALIYSA-N C[C@H]([C@H](c1ccc2c(c1)OCO2)O)[C@@H](Cc1ccc2c(c1)OCO2)C InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3/t12-,13+,20-/m1/s1 (1R,2S,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol 342.15 9974649 CHEMBL428082 BXGC0012891 Benzoylgomisin O C29H32O7 GPXYRIDQNFPWMN-XOWTYJCDSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@@H]([C@H]2Oc2ccccc2)C)C)cc(c(c1OC)OC)OC InChI=1S/C29H32O7/c1-16-12-18-13-21(30-3)26(31-4)28(32-5)23(18)24-20(14-22-27(29(24)33-6)35-15-34-22)25(17(16)2)36-19-10-8-7-9-11-19/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25+/m0/s1 492.21 5321982 BXGC0012892 n.a C25H44N2 YTNIUPZRMQLHNV-UILJXENUSA-N CN([C@@H]1CC[C@]2(C(=CC[C@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](N(C)C)C)C)C1)C)C InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21-,22+,23+,24+,25-/m1/s1 372.35 BXGC0012893 Bupleurol C10H20O XVHWVIJKRDQEME-UHFFFAOYSA-N OCCC(=C)CCCC(C)C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h9,11H,3-8H2,1-2H3 7-methyl-3-methylideneoctan-1-ol 156.15 22764431 BXGC0012894 2,6'OH-BDE68 C12H6Br4O3 FJIJWARHPUGHGQ-UHFFFAOYSA-N Brc1cc(O)c(c(c1)Br)Oc1cc(Br)cc(c1O)Br InChI=1S/C12H6Br4O3/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4,17-18H 3,5-dibromo-2-(3,5-dibromo-2-hydroxyphenoxy)phenol 513.71 22833122 CHEMBL219937 BXGC0012895 Patriridoside H C21H32O11 MCGBJAYWLFYYJH-LRIWWYBNSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC[C@@]23OCC(=C)[C@H]3CC=C2C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,12-19,22-27H,1,4-9H2,2H3/t12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 460.19 71458433 CHEMBL2152446 BXGC0012896 Helianthoside B C58H94O25 PLKRAHMPROXVOQ-OSTOHZSGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2C(OC[C@H]([C@H]2O)O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC2OC[C@H]([C@@H]([C@H]2O)O)O)(C)C) InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-5 [(3S,4R,5R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(3R,4S,5R 1190.61 44423120 CHEMBL227304 BXGC0012897 N-isobutyl-2,4-eicosadienamide C24H45NO LMZPUHBJSQVRHE-HYGARKJASA-N CCCCCCCCCCCCCCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h18-21,23H,4-17,22H2,1-3H3,(H,25,26)/b19-18+,21-20+ (2E,4E)-N-(2-methylpropyl)icosa-2,4-dienamide 363.35 6441067 CHEMBL2347638 BXGC0012898 6-O-Acetylscandoside C18H24O12 DKSJVXMWGQVIEW-DILZHRMZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3OC(=O)C)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H24O12/c1-6(21)28-9-2-7(3-19)11-12(9)8(16(25)26)5-27-17(11)30-18-15(24)14(23)13(22)10(4-20)29-18/h2,5,9-15,17-20,22-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 (1S,4aS,5S,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 432.13 11026417 BXGC0012899 Intermedine C14H23NO6 WEZOTHIZHDZTOB-UHFFFAOYSA-N OC1CCN2C1C(=CC2)OC(=O)C(C(O)(C)C)(C(O)C)O InChI=1S/C14H23NO6/c1-8(16)14(20,13(2,3)19)12(18)21-10-5-7-15-6-4-9(17)11(10)15/h5,8-9,11,16-17,19-20H,4,6-7H2,1-3H3 (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl) 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 301.15 5318450 BXGC0012900 n.a C21H18O13 DUBCCGAQYVUYEU-NESBCBRFSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21-/m1/s1 478.07 BXGC0012901 n.a C40H56 OENHQHLEOONYIE-VSUJAWCVSA-N CC(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C)C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14?,27-25+,28-26+,31-17?,32-18?,33-21?,34-22+ 536.44 BXGC0012902 Methyl-24-hydroxy-11-deoxoglycyrrhetate C31H50O4 OLFMGIZTWHFEJC-LTJBUQOPSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CCC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H]([C@]1(C)CO)O)C InChI=1S/C31H50O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22?,23?,24-,26+,27-,28-,29+,30?,31+/m0/s1 methyl (2S,4aS,6bR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate 486.37 5319677 BXGC0012903 n.a C19H24O9 CEMMFWBLFIAHDO-IZGRHMBUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](Oc3c2cc(cc3)C(=O)C)C(=C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H24O9/c1-8(6-20)17-18(11-5-10(9(2)22)3-4-12(11)26-17)28-19-16(25)15(24)14(23)13(7-21)27-19/h3-5,13-21,23-25H,1,6-7H2,2H3/t13-,14-,15+,16-,17+,18+,19+/m1/s1 396.14 73354148 CHEMBL2442459 BXGC0012904 n.a C17H16O5 XGYYXBDYFNKQER-UHFFFAOYSA-N COc1cc2c(cc1O)ccc1c2c(OC)c(c(c1)O)OC InChI=1S/C17H16O5/c1-20-14-8-11-9(6-12(14)18)4-5-10-7-13(19)16(21-2)17(22-3)15(10)11/h4-8,18-19H,1-3H3 3,4,6-trimethoxyphenanthrene-2,7-diol 300.1 356766 CHEMBL3910669 BXGC0012905 (4S)-5alpha-Hydroxy-6beta-methyl-6-(4-bromo-1H-pyrrole-2-ylcarbonyloxymethyl)-1,4,5,6-tetrahydropyrimidine-4alpha-carboxylic acid C12H14BrN3O5 RMRGGLUETWXFCH-AUTRQRHGSA-N C[C@@]1(COC(=O)c2cc(c[nH]2)Br)NC=N[C@@H]([C@@H]1O)C(=O)O InChI=1S/C12H14BrN3O5/c1-12(9(17)8(10(18)19)15-5-16-12)4-21-11(20)7-2-6(13)3-14-7/h2-3,5,8-9,14,17H,4H2,1H3,(H,15,16)(H,18,19)/t8-,9-,12-/m0/s1 (4S,5S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-5-hydroxy-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid 359.01 5323782 BXGC0012906 Kudinoside B C47H74O19 RXALPINRMDHCFJ-IITPARHQSA-N OC[C@H]1OC(O[C@H]2[C@@H](O)COC(C2O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)C3=C4C5(CCC23C)CCC([C@@]4(C)O)(OC5=O)C)C)C)C([C@H](C1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O InChI=1S/C47H74O19/c1-41(2)24-8-11-43(4)25(16-20(50)27-36-46(7,59)45(6)13-15-47(36,40(58)66-45)14-12-44(27,43)5)42(24,3)10-9-26(41)63-37-33(57)34(21(51)19-60-37)64-39-35(31(55)29(53)23(18-49)62-39)65-38-32(56)30(54)28(52)22(17-48)61-38/h20-26,28-35,37-39, 942.48 5318857 BXGC0012907 Paridiformoside C54H88O23 PUNXWVNJOCAGCC-BRWJMLTHSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC34C2(C)CC(C2(C4CC(C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C54H88O23/c1-23-32(60)36(64)39(67)44(70-23)76-42-38(66)34(62)25(19-56)72-46(42)77-43-41(75-45-40(68)37(65)33(61)24(18-55)71-45)35(63)26(20-57)73-47(43)74-31-10-11-50(5)27(48(31,2)3)8-12-51(6)28(50)9-13-54-29-16-49(4,21-58)14-15-53(29,22-69-54)30( 1104.57 11968824 BXGC0012908 anethofuran C10H16O KBPPPUZMFQKLNP-UTLUCORTSA-N CC1=C[C@H]2[C@@H](CC1)[C@@H](CO2)C InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1 (3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran 152.12 126537 BXGC0012909 Isochondodendrine C36H38N2O6 XIOGHHPVBVXQIV-VSGBNLITSA-N COc1cc2CCN([C@H]3c2c(c1O)Oc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(O)c(c2)OC)C InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1 594.27 197726 CHEMBL1169628 BXGC0012910 citric acid C6H6O7 WCPDBYPYIAOHBP-LURJTMIESA-N OC(=O)C[C@]1(O)CC(=O)OOC1=O InChI=1S/C6H6O7/c7-3(8)1-6(11)2-4(9)12-13-5(6)10/h11H,1-2H2,(H,7,8)/t6-/m0/s1 2-[(4S)-4-hydroxy-3,6-dioxodioxan-4-yl]acetic acid 190.01 54759166 BXGC0012911 n.a C14H18Cl6N2O2 XJCMCNILUZGERI-QLRJEXERSA-N O=C1[C@H](C[C@@H](C(Cl)(Cl)Cl)C)N(C)C(=O)/C(=C\[C@@H](C(Cl)(Cl)Cl)C)/N1C InChI=1S/C14H18Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h5,7-8,10H,6H2,1-4H3/b9-5+/t7-,8-,10-/m0/s1 (3S,6E)-1,4-dimethyl-3-[(2S)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione 455.95 15344842 BXGC0012912 trans-3-(4'-hydroxyphenyl)-2-propenoic acid C9H10O2 PTNLHDGQWUGONS-OWOJBTEDSA-N OC/C=C/c1ccc(cc1)O InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ 4-[(E)-3-hydroxyprop-1-enyl]phenol 150.07 5280535 CHEMBL109034 BXGC0012913 Pentagalloyl Glucose C41H32O26 QJYNZEYHSMRWBK-NIKIMHBISA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 940.12 65238 50241052 CHEMBL382408 BXGC0012914 Calophyllic acid C25H24O6 SSJOJPHKKKSPGS-BZDXGLJRSA-N OC(=O)/C=C(\c1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)[C@@H]([C@H](O2)C)C)/c1ccccc1 InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14-/m1/s1 (Z)-3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenylprop-2-enoic acid 420.16 6473847 CHEMBL132827 BXGC0012915 9-Gingerol C20H32O4 POEQJXMZRAIOBX-KRWDZBQOSA-N CCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(14-16)24-2/h11,13-14,17,21,23H,3-10,12,15H2,1-2H3/t17-/m0/s1 (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tridecan-3-one 336.23 102510965 BXGC0012916 2,4-dimethyladipic acid C8H14O4 OEEUPULXQBRPEO-UHFFFAOYSA-N OC(=O)CC(CC(C(=O)O)C)C InChI=1S/C8H14O4/c1-5(4-7(9)10)3-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12) 2,4-dimethylhexanedioic acid 174.09 549851 BXGC0012917 7,3',4'-trihydroxy-3-benzyl-2H-chromene C16H14O4 HPLBTDJMPUFEPF-UHFFFAOYSA-N Oc1ccc2c(c1)OCC(=C2)Cc1ccc(c(c1)O)O InChI=1S/C16H14O4/c17-13-3-2-12-6-11(9-20-16(12)8-13)5-10-1-4-14(18)15(19)7-10/h1-4,6-8,17-19H,5,9H2 4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol 270.09 71307370 BXGC0012918 n.a C15H26O3 XJCYHYLKHMEKAZ-CCCRVJQASA-N OC[C@@]1(O)CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@H]3C)[C@]2(C)CO InChI=1S/C15H26O3/c1-9-3-4-10-12(9)13-11(14(13,2)7-16)5-6-15(10,18)8-17/h9-13,16-18H,3-8H2,1-2H3/t9-,10+,11-,12-,13-,14-,15+/m1/s1 (1R,1aR,4R,4aS,7R,7aS,7bS)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 254.19 24777879 BXGC0012919 5,7,2',4',6'-Pentamethoxyflavone C20H20O7 BZDNMWJCXMJWNR-UHFFFAOYSA-N COc1cc(OC)c(c(c1)OC)c1cc(=O)c2c(o1)cc(cc2OC)OC InChI=1S/C20H20O7/c1-22-11-7-15(25-4)20(16(8-11)26-5)18-10-13(21)19-14(24-3)6-12(23-2)9-17(19)27-18/h6-10H,1-5H3 5,7-dimethoxy-2-(2,4,6-trimethoxyphenyl)chromen-4-one 372.12 5320479 BXGC0012920 Patrinoside D C70H114O36 VTFYIOPXPFTCQF-JGDKNQBSSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@@]3(O)C3=CCC4[C@@](C3(CC2)C)(C)CCC2[C@]4(C)CCC(C2(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)(C)C)[C@@H]([C InChI=1S/C70H114O36/c1-26-37(77)43(83)54(104-57-50(90)52(28(76)23-93-57)101-58-46(86)41(81)38(78)29(20-72)96-58)61(95-26)99-32-24-94-56(45(85)40(32)80)100-36-12-13-66(6)33(65(36,4)5)11-14-67(7)34(66)9-10-35-68(67,8)16-18-69(17-15-64(2,3)25-70(35,69)92)63( [(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6bR,12aR,14bR)-10-[(2S,3R,4R,5R)-5-[(2S,3S,4R,5S,6S)-3-[( 1530.71 11968827 BXGC0012921 (S)-Alpha-Terpinyl [Alpha-L-(2-O-Galloyl)Arabinofuranosyl]-(1->6)-Beta-D-Glucopyranoside C28H40O14 ZPXRVNRKZYBYHR-KCVLAQGPSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC([C@H]2CCC(=CC2)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H40O14/c1-12-4-6-14(7-5-12)28(2,3)42-26-23(36)22(35)20(33)18(40-26)11-38-27-24(21(34)17(10-29)39-27)41-25(37)13-8-15(30)19(32)16(31)9-13/h4,8-9,14,17-18,20-24,26-27,29-36H,5-7,10-11H2,1-3H3/t14-,17+,18-,20-,21+,22+,23-,24-,26+,27-/m1/s1 [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate 600.24 24879475 CHEMBL452113 BXGC0012922 n.a C48H28O30 ZRKSVMFLACVUIU-OGJBWQGYSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(c(c(c3O)O)O)c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O InChI=1S/C48H28O30/c49-11-2-7-16(29(57)26(11)54)17-8(3-12(50)27(55)30(17)58)45(68)78-41-40(77-44(7)67)37-14(73-48(41)71)5-72-42(65)10-1-6(24(52)34(62)25(10)53)15-22-20-21-23(47(70)76-38(20)35(63)32(15)60)19(33(61)36(64)39(21)75-46(22)69)18-9(43(66)74-37)4 1084.07 BXGC0012923 Wallichoside C20H28O8 GTPYMQNYDRMGEN-ZBVSVKGWSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C20H28O8/c1-8-6-12-14(9(2)11(8)4-5-21)15(23)10(3)19(12)28-20-18(26)17(25)16(24)13(7-22)27-20/h6,10,13,16-22,24-26H,4-5,7H2,1-3H3/t10-,13-,16-,17+,18-,19+,20+/m1/s1 (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one 396.18 23260007 CHEMBL4069882 BXGC0012924 n.a C17H19NO4 VXTCKUJRGBGTEH-RMLVOYDJSA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@@H]3C[C@H](C=C4)O InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/t10-,14-,17+/m0/s1 301.13 BXGC0012925 6-hydroxy-de-O-methyllasiodiplodin C16H22O5 DWMVQHSGOMTURZ-PWSUYJOCSA-N O[C@H]1CCCCc2cc(O)cc(c2C(=O)O[C@@H](CC1)C)O InChI=1S/C16H22O5/c1-10-6-7-12(17)5-3-2-4-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3/t10-,12+/m1/s1 (6S,9R)-6,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 294.15 101517941 BXGC0012926 n.a C22H28O7 JTUBQGXAXOEMNN-WUFITARHSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)OC)O)C InChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6+/t14-,21-/m0/s1 404.18 BXGC0012927 Isokaerophyllin C21H20O6 CSKOHFAJPKLSBP-CRNMQVKPSA-N COc1cc(ccc1OC)/C=C/1\C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8-/t15-/m0/s1 (3Z,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one 368.13 6506046 BXGC0012928 Hydroginkgolinic acid C21H34O3 DNTSXRMSSGNLFL-UHFFFAOYSA-N CCCCCCCCCCCCCCc1cccc(c1C(=O)O)O InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(22)20(18)21(23)24/h14,16-17,22H,2-13,15H2,1H3,(H,23,24) 2-hydroxy-6-tetradecylbenzoic acid 334.25 5318118 BXGC0012929 n.a C42H72O14 AVTXSAWPGCSYFO-RWDBXDLASA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)[C@@H](O)C[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22-,23-,24-,25-,26-, 800.49 BXGC0012930 n.a C36H57NO3 BIOWYXSQPYZCCF-AIZOVOQSSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)CC=C(C)C InChI=1S/C36H57NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-26-30(23-22-29(2)3)24-25-31(32)34/h13-14,22,24-27,33,37,39H,6-12,15-21,23,28H2,1-5H3/b14-13-/t33-/m0/s1 551.43 BXGC0012931 (2S,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[[4-[3-(alpha-L-rhamnopyranosyloxy)propyl]-2-methoxyphenyl]oxy]propane-1,3-diol C27H38O12 RDQCMSSPFVKWMK-FMBJGOALSA-N OC[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)Oc1ccc(cc1OC)CCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H38O12/c1-14-22(29)25(32)26(33)27(38-14)37-9-5-6-15-7-8-17(18(10-15)34-2)39-21(13-28)23(30)16-11-19(35-3)24(31)20(12-16)36-4/h7-8,10-12,14,21-23,25-33H,5-6,9,13H2,1-4H3/t14-,21-,22-,23+,25+,26+,27+/m0/s1 (2R,3R,4R,5R,6S)-2-[3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol 554.24 15690602 BXGC0012932 7,7'-dimethoxy-(4,4'-bi-1,3-benzodioxole)-5,5'-dicarboxylic acid dimethyl ester C20H18O10 JMZOMFYRADAWOG-UHFFFAOYSA-N COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2 InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3 methyl 7-methoxy-4-(7-methoxy-5-methoxycarbonyl-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylate 418.09 108213 CHEMBL105184 BXGC0012933 n.a C15H24O3 YVNQIXNGSFWMAR-LPTSXCQYSA-N C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C(=O)O)C(O)(C)C InChI=1S/C15H24O3/c1-9-4-7-13(15(2,3)18)12-8-10(14(16)17)5-6-11(9)12/h8-9,11-13,18H,4-7H2,1-3H3,(H,16,17)/t9-,11+,12+,13-/m1/s1 252.17 BXGC0012934 Ichthyopterin C9H11N5O4 IZMMJLZUJAZKES-UHFFFAOYSA-N CC(C(c1nc2c(O)nc(=N)[nH]c2nc1O)O)O InChI=1S/C9H11N5O4/c1-2(15)5(16)3-7(17)12-6-4(11-3)8(18)14-9(10)13-6/h2,5,15-16H,1H3,(H4,10,12,13,14,17,18) 2-amino-6-(1,2-dihydroxypropyl)-1,8-dihydropteridine-4,7-dione 253.08 135449065 BXGC0012935 EXCISANIN I C20H30O5 CCHGBDLHPVHECV-MUOUXMPNSA-N OC[C@]12CCCC([C@H]2C[C@H]([C@]23[C@H]1C[C@H](O)[C@H]([C@H]2O)C(=C)C3=O)O)(C)C InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(9-21)6-4-5-18(2,3)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,19-,20-/m0/s1 350.21 10360537 CHEMBL480675 BXGC0012936 Calendulaglycoside C 6'-butyl ester C52H84O19 MGYFZCUYTCZBNN-CUWBYJHPSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C52H84O19/c1-9-10-21-65-42(63)41-38(61)40(69-43-36(59)34(57)32(55)27(23-53)66-43)39(62)45(70-41)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,20-18-50(25,51)7)46(64)71-44-37(60)35(58)33(56)28(24-54)67-44/h11,26- butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[ 1012.56 16099401 CHEMBL493640 BXGC0012937 (R)-5-Hydroxy-2-(1-Hydroxyethyl)Naphtho[2,3-B]Furan-4,9-Dione C14H10O5 XJGFVZBTNKODFQ-ZCFIWIBFSA-N C[C@H](c1oc2c(c1)C(=O)c1c(C2=O)cccc1O)O InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m1/s1 5-hydroxy-2-[(1R)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione 258.05 14159818 CHEMBL239211 BXGC0012938 Vincovaline C46H58N4O9 JXLYSJRDGCGARV-UHHJTAMBSA-N COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9, 810.42 100925385 BXGC0012939 Decinnamol taxinine J C30H42O11 NTRHFSRAAXRZLC-XTKVCTDDSA-N CC(=O)O[C@H]1CC2[C@@H](OC(=O)C)[C@@H]3C(=C)[C@@H](O)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20?,21-,22-,23-,25-,26+,27+,28-,30+/m0/s1 578.27 5316416 BXGC0012940 3-O-[Beta-D-Xylopyranosyl(1_>2)-Alpha-L-Arabinopyranosyl(1_>6)]-Beta-D-Glucopyranosyl Oleanolic Acid C46H74O16 WBBKABSSSHJZGN-QPOONPPESA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tet 882.5 54582302 CHEMBL1765597 BXGC0012941 rhinacanthin Q C28H26O7 PLRHCWSHDGZDQF-UHFFFAOYSA-N COc1c(cc(c2c1cccc2)OC)C(=O)OCC(CC1=C(O)c2c(C(=O)C1=O)cccc2)(C)C InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,29H,14-15H2,1-4H3 [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate 474.17 10005113 BXGC0012942 Ethyl 4-(rhamnosyloxy)benzylcarbamate C16H23NO7 UNNZZQOFLFJJJZ-NBUQLFNLSA-N CCOC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C16H23NO7/c1-3-22-16(21)17-8-10-4-6-11(7-5-10)24-15-14(20)13(19)12(18)9(2)23-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,21)/t9-,12-,13+,14+,15-/m0/s1 ethyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamate 341.15 101942512 BXGC0012943 Isowighteone C20H16O4 PWAACAMQKVIVPZ-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3 3-(2,2-dimethylchromen-6-yl)-7-hydroxychromen-4-one 320.1 5316097 CHEMBL1271888 BXGC0012944 n.a C48H82O19 ZJHFRSIXTCRNKH-XWWVUDIPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CC[C@@H](C(=C)C)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O19/c1-20(2)23(50)11-15-48(9,67-43-39(61)36(58)33(55)27(65-43)19-62-41-37(59)34(56)31(53)21(3)63-41)22-10-13-47(8)30(22)24(51)16-29-45(6)17-25(52)40(44(4,5)28(45)12-14-46(29,47)7)66-42-38(60)35(57)32(54)26(18-49)64-42/h21-43,49-61H,1,10-19H 962.55 BXGC0012945 ergocalciferol C28H44O MECHNRXZTMCUDQ-RVHPUGADSA-N O[C@H]1CCC(=C)/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9?,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1 (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 71311077 BXGC0012946 heptyl octanoate C15H30O2 TZXWLJYLYILFGM-UHFFFAOYSA-N CCCCCCCOC(=O)CCCCCCC InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3 heptyl octanoate 242.22 61342 BXGC0012947 1-Heneicosanol C21H44O FIPPFBHCBUDBRR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCO InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3 henicosan-1-ol 312.34 85014 BXGC0012948 16-Propoxystrychnine C24H28N2O3 HSSPPKUPUVYOBZ-BHLWPHEPSA-N CCCOC12CC3C4=CCOC5C3[C@H]3[C@]2(CCN1C4)c1ccccc1N3C(=O)C5 InChI=1S/C24H28N2O3/c1-2-10-29-24-13-16-15-7-11-28-19-12-20(27)26-18-6-4-3-5-17(18)23(24,22(26)21(16)19)8-9-25(24)14-15/h3-7,16,19,21-22H,2,8-14H2,1H3/t16?,19?,21?,22-,23-,24?/m0/s1 (8aS,13aS)-5a-propoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 392.21 5320723 BXGC0012949 Phenethyl senecioate C13H16O2 QTCRFFUEUAXZNW-UHFFFAOYSA-N O=C(C=C(C)C)OCCc1ccccc1 InChI=1S/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3 2-phenylethyl 3-methylbut-2-enoate 204.12 61997 BXGC0012950 gorgosterol C30H50O YRPMZHRSQIFCLR-UHFFFAOYSA-N OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(C2CC2(C)C(C(C)C)C)C)C)C1)C InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3 10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 100068 BXGC0012951 2-Cyclopropylthiophene C7H8S MDWWPRNUHKMQCT-UHFFFAOYSA-N c1csc(c1)C1CC1 InChI=1S/C7H8S/c1-2-7(8-5-1)6-3-4-6/h1-2,5-6H,3-4H2 2-cyclopropylthiophene 124.03 580132 BXGC0012952 piscidic acid C11H12O7 TUODPMGCCJSJRH-KWQFWETISA-N OC(=O)[C@@H]([C@](C(=O)O)(Cc1ccc(cc1)O)O)O InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m0/s1 (2S,3R)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid 256.06 6710641 CHEMBL3039078 BXGC0012953 monoolein C21H40O4 RZRNAYUHWVFMIP-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- 2,3-dihydroxypropyl (Z)-octadec-9-enoate 356.29 5283468 CHEMBL428593 BXGC0012954 [Sulfuric acid 6alpha,20-dihydroxy-23-oxo-5alpha-cholesta-9(11)-ene-3beta-yl]anion C27H44O7S DYWMNMJQHRHTGH-FBSZESMXSA-M CC(CC(=O)C[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])O)(O)C)C InChI=1S/C27H44O7S/c1-16(2)12-17(28)15-27(5,30)24-7-6-20-19-14-23(29)22-13-18(34-35(31,32)33)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16,18-20,22-24,29-30H,6-8,10-15H2,1-5H3,(H,31,32,33)/p-1/t18-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1 [(3S,5S,6S,8S,10S,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate 511.27 21770557 BXGC0012955 calarene C15H24 MBIPADCEHSKJDQ-UHFFFAOYSA-N CC1CCC=C2C1(C)C1C(C1(C)C)CC2 InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3 1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene 204.19 28481 BXGC0012956 (1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol C20H30O3 FTCCXIDYXDLLRK-QGZVKYPTSA-N OC[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H30O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,16-17,21-23H,5,8-9,11-12H2,1-4H3/t16-,17-,19-,20+/m0/s1 (1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol 318.22 3009626 BXGC0012957 Sophoranochromene C30H34O4 CVRQUKAFPCFUQW-UHFFFAOYSA-N CC(=CCc1c(O)ccc2c1OC(CC2=O)c1cc(CC=C(C)C)c2c(c1)C=CC(O2)(C)C)C InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3 2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 458.25 42607818 BXGC0012958 4-Hydroxy-2-(2-((1R,4As,5R,6R,8As)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Ethyl)But-2-Enoic Acid C20H32O5 SSCXIOHKJCIXKI-KWKBPYNPSA-N OC/C=C(\C(=O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O InChI=1S/C20H32O5/c1-13-4-7-16-19(2,10-8-17(23)20(16,3)12-22)15(13)6-5-14(9-11-21)18(24)25/h9,15-17,21-23H,1,4-8,10-12H2,2-3H3,(H,24,25)/b14-9-/t15-,16+,17-,19+,20+/m1/s1 (Z)-2-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxybut-2-enoic acid 352.22 44577209 CHEMBL511768 BXGC0012959 Manninotriose C18H32O16 FBJQEBRMDXPWNX-YOFXRGKYSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 504.17 24861831 BXGC0012960 (11S)-NOOTKATONE-11,12-DIOL C15H24O3 DJPISZPEZJGKKI-WAZAZEMKSA-N OC[C@]([C@@H]1CCC2=CC(=O)C[C@H]([C@@]2(C1)C)C)(O)C InChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3/t10-,12-,14+,15-/m1/s1 (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one 252.17 15601439 CHEMBL2398788 BXGC0012961 Guaiol C15H26O TWVJWDMOZJXUID-UTUOFQBUSA-N C[C@@H]1CC[C@@H](CC2=C1CC[C@H]2C)C(O)(C)C InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m1/s1 2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol 222.2 72607 BXGC0012962 n.a C20H20O6 XJUDJFVOICLOMY-GOSISDBHSA-N CC(=CCc1c(O)cc(c2c1O[C@H](CC2=O)c1ccc(c(c1)O)O)O)C InChI=1S/C20H20O6/c1-10(2)3-5-12-14(22)8-16(24)19-17(25)9-18(26-20(12)19)11-4-6-13(21)15(23)7-11/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m1/s1 356.13 BXGC0012963 2,5-Diethyltoluene C11H16 ZEHGGUIGEDITMM-UHFFFAOYSA-N CCc1ccc(c(c1)C)CC InChI=1S/C11H16/c1-4-10-6-7-11(5-2)9(3)8-10/h6-8H,4-5H2,1-3H3 1,4-diethyl-2-methylbenzene 148.13 139518 BXGC0012964 dehydrocavidine C21H21NO4 XSOKSDXTNIQQJD-FKIZINRSSA-N COc1cc2c(cc1OC)C=CN1[C@@H]2[C@@H](C)c2c(C1)c1OCOc1cc2 InChI=1S/C21H21NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-9,12,20H,10-11H2,1-3H3/t12-,20+/m0/s1 351.15 92043552 BXGC0012965 14-anisoylaconine C33H47NO11 OKZRRYTYGSMPAD-SHANDMFISA-N COC[C@@]12CN(CC)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C33H47NO11/c1-7-34-14-30(15-40-2)19(35)12-20(42-4)32-18-13-31(38)27(45-29(37)16-8-10-17(41-3)11-9-16)21(18)33(39,26(36)28(31)44-6)22(25(32)34)23(43-5)24(30)32/h8-11,18-28,35-36,38-39H,7,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,3 633.31 78358546 BXGC0012966 KUSHENOL U C26H30O5 HWMUITXPRSEDHI-JPYJTQIMSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C26H30O5/c1-15(2)6-7-18(16(3)4)12-20-21(28)13-24(30-5)25-22(29)14-23(31-26(20)25)17-8-10-19(27)11-9-17/h6,8-11,13,18,23,27-28H,3,7,12,14H2,1-2,4-5H3/t18-,23+/m1/s1 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 422.21 42608062 BXGC0012967 n.a C12H18N2O3 LEWGEDTVGDPLGM-RZGXBDKHSA-N [O-]C(=O)[C@@H]1CCC[C@@H]2N1C(=O)[C@H]1[N@+]2(C)CCC1 InChI=1S/C12H18N2O3/c1-14-7-3-5-9(14)11(15)13-8(12(16)17)4-2-6-10(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,14-/m0/s1 (3aS,6S,9aR,10S)-10-methyl-4-oxo-2,3,3a,6,7,8,9,9a-octahydro-1H-pyrrolo[2,3]imidazo[3,5-a]pyridin-10-ium-6-carboxylate 238.13 11379412 BXGC0012968 (1E,6R,8S)-1-Chloro-1-tridecene-6,8-diol C13H25ClO2 DOJFCHNSBVYWMU-APIKWLIHSA-N CCCCC[C@@H](C[C@@H](CCC/C=C/Cl)O)O InChI=1S/C13H25ClO2/c1-2-3-5-8-12(15)11-13(16)9-6-4-7-10-14/h7,10,12-13,15-16H,2-6,8-9,11H2,1H3/b10-7+/t12-,13+/m0/s1 (E,6R,8S)-1-chlorotridec-1-ene-6,8-diol 248.15 102369027 BXGC0012969 n.a C15H24 MBANDXQCQFFUAJ-UKRRQHHQSA-N CC([C@@H]1CC[C@@]2(C(=C1)C(=C)CCC2)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,13H,3,5-9H2,1-2,4H3/t13-,15-/m1/s1 204.19 BXGC0012970 Artecalin C15H20O4 CDBASCXKUBOQGK-DYTVFZPVSA-N O=C1C[C@@H](O)[C@]2(C([C@@H]1C)[C@H]1OC(=O)C(=C)[C@@H]1CC2)C InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h8-9,11-13,17H,1,4-6H2,2-3H3/t8-,9+,11-,12?,13+,15+/m1/s1 (3aS,5aR,6R,9S,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9,9a,9b-octahydrobenzo[g][1]benzofuran-2,8-dione 264.14 101245659 BXGC0012971 4-cyclopropylbutanoic acid C7H12O2 QTFPLPYKIHFSLC-UHFFFAOYSA-N OC(=O)CCCC1CC1 InChI=1S/C7H12O2/c8-7(9)3-1-2-6-4-5-6/h6H,1-5H2,(H,8,9) 4-cyclopropylbutanoic acid 128.08 19758456 BXGC0012972 n.a C15H20O5 GQOBRQOZHHNFJO-XGTBMDPHSA-N CC1=C[C@H]([C@@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O)O)O InChI=1S/C15H20O5/c1-7-6-10(16)15(19)11(7)12-9(4-5-14(15,3)18)8(2)13(17)20-12/h6,9-12,16,18-19H,2,4-5H2,1,3H3/t9-,10+,11+,12-,14+,15-/m0/s1 280.13 BXGC0012973 Ovatifolin C17H22O5 XFJQSSRNKXJHCG-KZTFHYRBSA-N CC(=O)OC/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-14(19)16-11(2)17(20)22-15(16)7-10/h6-7,14-16,19H,2,4-5,8-9H2,1,3H3/b10-7+,13-6-/t14-,15-,16-/m1/s1 [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate 306.15 5281492 BXGC0012974 Formonetin C16H12O5 GCWOYVFHJDNKIN-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)O InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3 6,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one 284.07 5281812 50222287 CHEMBL239028 BXGC0012975 n.a C15H14O5 VFKJAXDQCDDPCK-CQSZACIVSA-N COc1cc2oc(=O)ccc2cc1C(=O)[C@H]1OC1(C)C InChI=1S/C15H14O5/c1-15(2)14(20-15)13(17)9-6-8-4-5-12(16)19-10(8)7-11(9)18-3/h4-7,14H,1-3H3/t14-/m1/s1 274.08 BXGC0012976 Kaempferol-3-O-(2,3,4-Tri-O-Acetyl-Alpha-L-Rhamnopyranoside) C27H26O13 OFWDHNGVKNRLFY-LHZKXVGGSA-N CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C27H26O13/c1-11-22(36-12(2)28)25(37-13(3)29)26(38-14(4)30)27(35-11)40-24-21(34)20-18(33)9-17(32)10-19(20)39-23(24)15-5-7-16(31)8-6-15/h5-11,22,25-27,31-33H,1-4H3/t11-,22-,25+,26+,27-/m0/s1 [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-methyloxan-3-yl] acetate 558.14 11364979 CHEMBL519761 BXGC0012977 n.a C30H48O4 WCKMOTWOWWZGCU-KQAAUUFSSA-N O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)C)C/C=C(/C(=O)O)\C InChI=1S/C30H48O4/c1-18(25(33)34)7-8-21(31)19(2)20-11-13-28(6)23-10-9-22-26(3,4)24(32)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/b18-7+/t19-,20+,21+,22-,23-,24+,27+,28-,29+,30-/m0/s1 472.36 BXGC0012978 12-Hydroxyerosone C21H18O6 OQUXSJDSDHAMOY-TZIWHRDSSA-N COc1cc2c(cc1OC)CC[C@@H]1[C@@]2(O)C(=O)c2c(O1)cc1c(c2)cco1 InChI=1S/C21H18O6/c1-24-17-8-11-3-4-19-21(23,14(11)9-18(17)25-2)20(22)13-7-12-5-6-26-15(12)10-16(13)27-19/h5-10,19,23H,3-4H2,1-2H3/t19-,21-/m1/s1 366.11 44575274 CHEMBL481057 BXGC0012979 veratrilogenin C15H12O6 NQNPLVZPJSLIIA-UHFFFAOYSA-N COc1c(OC)cc(c2c1oc1ccc(cc1c2=O)O)O InChI=1S/C15H12O6/c1-19-11-6-9(17)12-13(18)8-5-7(16)3-4-10(8)21-15(12)14(11)20-2/h3-6,16-17H,1-2H3 1,7-dihydroxy-3,4-dimethoxyxanthen-9-one 288.06 5490798 CHEMBL4100829 BXGC0012980 trans-Cadina-1(6),4-diene C15H24 ULTBCADWJVQRCF-QWHCGFSZSA-N CC1=CC2=C(CC1)[C@@H](C)CC[C@@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-13H,5-8H2,1-4H3/t12-,13+/m0/s1 (1R,4S)-4,7-dimethyl-1-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalene 204.19 10798255 BXGC0012981 5-hydroxypseudobaptigenin C16H10O6 BNFXYMBRFDJYCH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCO2 InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxychromen-4-one 298.05 15301053 CHEMBL591023 BXGC0012982 13-octadecenoic acid C18H34O2 BDLLSHRIFPDGQB-WAYWQWQTSA-N CCCC/C=C\CCCCCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5- (Z)-octadec-13-enoic acid 282.26 5312441 BXGC0012983 Caesalmin B C22H28O6 GXBMHMVGIRRPBD-XTVZKPICSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@H]3[C@@H]1[C@H](C2)OC3=O)O)(C)C InChI=1S/C22H28O6/c1-11(23)27-16-5-7-20(2,3)22(25)10-15-18-13(21(16,22)4)9-14-12(6-8-26-14)17(18)19(24)28-15/h6,8,13,15-18,25H,5,7,9-10H2,1-4H3/t13-,15-,16-,17+,18-,21-,22+/m0/s1 388.19 12037261 CHEMBL457149 BXGC0012984 (4S)-3,3,5beta-Trimethyl-4beta-hydroxy-6alpha-(1-methyl-1-propenyl)tetrahydro-2H-pyran-2-one C12H20O3 TXJOTIFCEKOXSM-WQPYABEOSA-N C/C=C(/[C@@H]1OC(=O)C([C@H]([C@H]1C)O)(C)C)\C InChI=1S/C12H20O3/c1-6-7(2)9-8(3)10(13)12(4,5)11(14)15-9/h6,8-10,13H,1-5H3/b7-6+/t8-,9-,10-/m0/s1 (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one 212.14 14376452 BXGC0012985 n.a C15H20O4 OIJMJIIQRTXRKC-PISGWYDKSA-N OC(=O)C(=C)[C@@H]1CC[C@@H]([C@@]23[C@H](C1)O[C@@](O3)(C)C=C2)C InChI=1S/C15H20O4/c1-9-4-5-11(10(2)13(16)17)8-12-15(9)7-6-14(3,18-12)19-15/h6-7,9,11-12H,2,4-5,8H2,1,3H3,(H,16,17)/t9-,11+,12-,14+,15+/m0/s1 264.14 BXGC0012986 n.a C18H21NO5 QAHZAHIPKNLGAS-INKHSBHDSA-N CO[C@H]1C=C[C@@]23[C@H](C1)N(Cc1c3cc3OCOc3c1OC)C[C@@H]2O InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14-,15-,18+/m0/s1 331.14 92211489 BXGC0012987 5 alpha-stigmastane-3 beta,5,6 beta-triol 3-monobenzoate C29H52O3 VGSSUFQMXBFFTM-METNKUIYSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1 (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol 448.39 3036251 CHEMBL1278178 BXGC0012988 n.a C15H22 KRRPIPKRJIIGHL-GVARAGBVSA-N CC1(C)CC=C[C@]23[C@@]41C[C@H](C[C@@H]24)C3(C)C InChI=1S/C15H22/c1-12(2)6-5-7-14-11-8-10(13(14,3)4)9-15(11,12)14/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11-,14-,15-/m0/s1 202.17 BXGC0012989 Pinnatasterone C27H44O7 VUBCOFCCIFBERZ-SASGHFKCSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@](CCC(C(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)22(31)8-10-26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-9-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 101218682 BXGC0012990 toonaciliatin M C20H32O3 PJBQQIKTIGUTST-PDURBABISA-N C=C[C@@]1(C)CC[C@H]2[C@@](C1)(O)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O InChI=1S/C20H32O3/c1-5-17(2)11-7-15-18(3)9-6-10-19(4,16(21)22)14(18)8-12-20(15,23)13-17/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m1/s1 (1S,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid 320.24 42639333 CHEMBL557698 BXGC0012991 Beesioside L C37H58O10 UFCGPJWMJBSBEB-FPWOVRJGSA-N CC(=O)O[C@H]1C[C@@]2([C@@]3([C@H]1[C@]1(C)CC[C@@](O1)(OC3)C(O)(C)C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C37H58O10/c1-20(38)45-22-16-32(6)24-9-8-23-30(2,3)25(46-29-27(41)26(40)21(39)17-43-29)10-11-34(23)18-35(24,34)13-14-36(32)19-44-37(31(4,5)42)15-12-33(7,47-37)28(22)36/h21-29,39-42H,8-19H2,1-7H3/t21-,22+,23+,24+,25+,26+,27-,28-,29+,32+,33+,34-,35+ 662.4 10995951 BXGC0012992 Ethyl tridecanoate C15H30O2 QJYYMNOTJXIOBP-UHFFFAOYSA-N CCCCCCCCCCCCC(=O)OCC InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3 ethyl tridecanoate 242.22 119908 BXGC0012993 (E)-2-ethylnonacos-2-enal C31H60O OGSVWBDEBNOQIG-OWWNRXNESA-N CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(/C=O)\CC InChI=1S/C31H60O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31(4-2)30-32/h29-30H,3-28H2,1-2H3/b31-29+ (E)-2-ethylnonacos-2-enal 448.46 5317016 BXGC0012994 9,10-epoxystearic acid C18H34O3 IMYZYCNQZDBZBQ-DLBZAZTESA-N CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)O InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1 8-[(2R,3S)-3-octyloxiran-2-yl]octanoic acid 298.25 12235227 BXGC0012995 Meteloidine C13H21NO4 YZFJTFVPCWEPND-VDWITIIISA-N C/C=C(/C(=O)OC1CC2C([C@@H]([C@H](C1)N2C)O)O)\C InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9-,10?,11+,12?/m0/s1 [(5S,6R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate 255.15 11972406 BXGC0012996 quassin C22H28O6 IOSXSVZRTUWBHC-LBTVDEKVSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)OC InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 388.19 65571 CHEMBL517016 BXGC0012997 n.a C37H44O13 GXKFNMIKBKSMLQ-UFDUEGIDSA-N CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H]4[C@H](O)CO[C@@]4(O[C@]3(O)[C@@H](C[C@H]2C([C@@H]1O)(C)C)OC(=O)C)C InChI=1S/C37H44O13/c1-19(38)46-25-17-24-34(3,4)30(41)28(47-20(2)39)31(49-33(43)22-15-11-8-12-16-22)35(24,5)29-27(48-32(42)21-13-9-7-10-14-21)26-23(40)18-45-36(26,6)50-37(25,29)44/h7-16,23-31,40-41,44H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+ 696.28 BXGC0012998 calanquinone A C17H14O6 SSUYXMUVFIRPDJ-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c1c(cc2)cc(c(c1O)OC)OC InChI=1S/C17H14O6/c1-21-11-7-10(18)9-5-4-8-6-12(22-2)17(23-3)16(20)13(8)14(9)15(11)19/h4-7,20H,1-3H3 314.08 25195268 CHEMBL468863 BXGC0012999 uncinatone C20H22O4 IQGPVLVWUUPQMQ-FVINQWEUSA-N C[C@H]1Cc2c(O1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CCC(=C2C)C InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1 (9S,11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one 326.15 442547 CHEMBL4159483 BXGC0013000 Superfustel C15H10O6 XHEFDIBZLJXQHF-UHFFFAOYSA-M [O-]c1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H/p-1 2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-olate 285.04 54758660 BXGC0013001 Vicenin 3 C26H28O14 MMDUKUSNQNWVET-ISRRCNJUSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@@H](C2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17+,18-,21+,22?,23?,25+,26+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 564.15 44257698 BXGC0013002 Sabinene hydrate acetate C12H20O2 MYCFGFMJUUNKBN-PQDIPPBSSA-N CC(=O)O[C@]1(C)CC[C@]2(C1C2)C(C)C InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12-/m1/s1 [(1R,4R)-4-methyl-1-propan-2-yl-4-bicyclo[3.1.0]hexanyl] acetate 196.15 6430763 BXGC0013003 lipidyl pseudopterane A C37H54O8 VBMMZFOCKDLDJI-LTCBTEPNSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C InChI=1S/C37H54O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)45-35-28-23-31(44-37(28)41)33(25(4)5)30-22-27(36(40)42-6)29(43-30)21-26(24(2)3)34(35)39/h22-23,26,31,33-35,39H,2,4,7-21H2,1,3,5-6H3/t26-,31-,33+,34-,35-/m1/s1 626.38 44563511 CHEMBL508425 BXGC0013004 n.a C19H28O8 OCMWZBCBPJGXPK-HFDQNHLESA-N O=C(C(C)C)O[C@H]1C[C@@](C)(O)[C@]23[C@]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)(O)[C@@](C[C@@H]3O2)(C)O InChI=1S/C19H28O8/c1-8(2)14(20)25-10-6-17(5,23)19-11(27-19)7-16(4,22)18(19,24)13-12(10)9(3)15(21)26-13/h8-13,22-24H,6-7H2,1-5H3/t9-,10-,11-,12+,13-,16-,17+,18+,19+/m0/s1 384.18 BXGC0013005 3-Hexene-2,5-diol C6H12O2 AQSWYJHDAKIVIM-UHFFFAOYSA-N CC(C=CC(O)C)O InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h3-8H,1-2H3 hex-3-ene-2,5-diol 116.08 246990 BXGC0013006 lappaconitine C32H44N2O8 NWBWCXBPKTTZNQ-JHRWRYKUSA-N CCN1C[C@@]2(CCC([C@]34C1[C@H](CC23)[C@@]1(O)CC([C@H]2CC4C1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26?,27+,29-,30+,31+, 584.31 16667701 BXGC0013007 n.a C21H24O6 RTLORDLGFCTXOX-ADLWORSVSA-N C=CC[C@]12C=C(OC)C(=O)[C@@]([C@@H]2O)([C@H]([C@@H]1C)c1ccc2c(c1)OCO2)OC InChI=1S/C21H24O6/c1-5-8-20-10-16(24-3)18(22)21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9-10,12,17,19,23H,1,8,11H2,2-4H3/t12-,17+,19+,20-,21+/m0/s1 372.16 BXGC0013008 6-O-Acetyldihydrohelenalin C17H22O5 NEIIKBWBBCJSQU-HESYKRBGSA-N CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1 [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate 306.15 442145 50433468 CHEMBL425554 BXGC0013009 allose C6H12O6 GZCGUPFRVQAUEE-BGPJRJDNSA-N OC[C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 180.06 102288 AOS BXGC0013010 coumanolignan C21H18O3 ZVUXKRKDLKXWJI-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(CC=C)cc2c1oc(=O)cc2)O InChI=1S/C21H18O3/c1-3-5-14-7-9-19(22)17(12-14)18-13-15(6-4-2)11-16-8-10-20(23)24-21(16)18/h3-4,7-13,22H,1-2,5-6H2 8-(2-hydroxy-5-prop-2-enylphenyl)-6-prop-2-enylchromen-2-one 318.13 24796112 BXGC0013011 FUCATOSIDE B C33H42O19 PPMUODHYYRGJOK-LXOFMWEESA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H42O19/c34-11-22-26(50-23(41)6-3-15-1-4-17(36)19(38)9-15)27(51-32-29(44)33(45,13-35)14-48-32)28(52-30-25(43)24(42)21(40)12-47-30)31(49-22)46-8-7-16-2-5-18(37)20(39)10-16/h1-6,9-10,21-22,24-32,34-40,42-45H,7-8,11-14H2/b6-3+/t21-,22-,24+,25-,26- [(2R,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 742.23 44254789 CHEMBL1077834 BXGC0013012 L-Sulforaphane C6H11NOS2 SUVMJBTUFCVSAD-JTQLQIEISA-N S=C=NCCCC[S@@](=O)C InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1 1-isothiocyanato-4-[(S)-methylsulfinyl]butane 177.03 10419733 CHEMBL1627201 BXGC0013013 6-methoxy-4',5-dihydroxyflavone-7-O-glucoside C22H22O11 GCLAFEGUXXHIFT-IWLDQSELSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 462.12 5318083 50046962 CHEMBL480657 BXGC0013014 Chiricanine C C25H30O2 ZMMOCDBCJOUFDQ-BUHFOSPRSA-N COc1c(CC=C(C)C)c(/C=C/c2ccccc2)cc(c1CC=C(C)C)O InChI=1S/C25H30O2/c1-18(2)11-15-22-21(14-13-20-9-7-6-8-10-20)17-24(26)23(25(22)27-5)16-12-19(3)4/h6-14,17,26H,15-16H2,1-5H3/b14-13+ 3-methoxy-2,4-bis(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol 362.22 10893817 CHEMBL512168 BXGC0013015 BETA-SELINENE C15H24 YOVSPTNQHMDJAG-RBSFLKMASA-N C=C1CCC[C@]2([C@@H]1C[C@@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14-,15-/m1/s1 204.19 12309812 BXGC0013016 2-(1-Cyclopentenyl)furan C9H10O LDQSHVHRBJJNDT-UHFFFAOYSA-N C1CC=C(C1)c1ccco1 InChI=1S/C9H10O/c1-2-5-8(4-1)9-6-3-7-10-9/h3-4,6-7H,1-2,5H2 2-(cyclopenten-1-yl)furan 134.07 584283 BXGC0013017 n.a C38H60O10 OVVRMDFFKJNAAO-AJFHBVBFSA-N CO[C@]12O[C@H]3C[C@@]4([C@]([C@H]3[C@@H]([C@H]1OC([C@H]2O)(C)C)C)(C)CC[C@@]12[C@H]4CC[C@@H]3[C@]2(C1)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)C)C InChI=1S/C38H60O10/c1-19-26-21(47-38(43-9)29(19)48-33(5,6)31(38)42)16-35(8)24-11-10-23-32(3,4)25(12-13-36(23)18-37(24,36)15-14-34(26,35)7)46-30-28(41)27(40)22(17-44-30)45-20(2)39/h19,21-31,40-42H,10-18H2,1-9H3/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-, 676.42 BXGC0013018 Pseudostrychnine C21H22N2O3 HCCFPODVEOBUMM-UHFFFAOYSA-N O=C1CC2OCC=C3C4C2C2N1c1ccccc1C12CCN(C1(C4)O)C3 InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2 5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 350.16 264627 CHEMBL1970129 BXGC0013019 n.a C17H26Br2O3 CPUNTNRXTYQTGZ-NNHVWMDKSA-N CC(=O)O[C@@H]1C[C@@]2([C@@]31[C@@H](C)[C@@H](O)[C@H]([C@@H]([C@@]3(C)C[C@@H]2Br)C)Br)C InChI=1S/C17H26Br2O3/c1-8-13(19)14(21)9(2)17-12(22-10(3)20)7-16(17,5)11(18)6-15(8,17)4/h8-9,11-14,21H,6-7H2,1-5H3/t8-,9-,11-,12+,13-,14+,15+,16-,17+/m0/s1 [(1R,2aR,3S,4aR,5R,6S,7R,8R,8aR)-3,6-dibromo-7-hydroxy-2a,4a,5,8-tetramethyl-1,2,3,4,5,6,7,8-octahydrocyclobuta[i]inden-1-yl] acetate 436.02 23427812 BXGC0013020 n.a C35H46O19 YMWRMAOPKNYHMZ-AWLXQFOFSA-N O=C(O[C@@H]1[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+ 770.26 BXGC0013021 Hexadecanoicacid methylester C35H68O4 AVXDNDYYTSRSJJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC1COC(O1)CCCCCCCCCCCCCCC InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)37-31-33-32-38-35(39-33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3 (2-pentadecyl-1,3-dioxolan-4-yl)methyl hexadecanoate 552.51 631084 BXGC0013022 neohesperidin C28H34O15 ARGKVCXINMKCAZ-UZRWAPQLSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 610.19 442439 CHEMBL506398 BXGC0013023 n.a C30H48O8 UDOSUOYRHOMPBH-XYSZSDITSA-N OC[C@]1(C(=O)O)[C@@H](O)[C@@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)C[C@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O8/c1-25(2)10-11-29(23(35)36)17(12-25)16-6-7-19-26(3)13-18(32)22(34)30(15-31,24(37)38)20(26)8-9-27(19,4)28(16,5)14-21(29)33/h16-22,31-34H,6-15H2,1-5H3,(H,35,36)(H,37,38)/t16-,17-,18-,19+,20-,21-,22-,26+,27+,28+,29+,30+/m0/s1 536.33 BXGC0013024 n.a C18H38 AFKUSTCGONJZHE-GOSISDBHSA-N CCCCCCCCC[C@@H](CCCCCCC)C InChI=1S/C18H38/c1-4-6-8-10-11-13-15-17-18(3)16-14-12-9-7-5-2/h18H,4-17H2,1-3H3/t18-/m1/s1 254.3 BXGC0013025 n.a C22H22O11 MJMGQZTXKNKYCG-ZQUBBXCKSA-N COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-29-16-3-9(4-17(30-2)20(16)27)14-7-12(24)18-11(23)5-10(6-15(18)33-14)32-22-21(28)19(26)13(25)8-31-22/h3-7,13,19,21-23,25-28H,8H2,1-2H3/t13-,19-,21-,22-/m0/s1 462.12 BXGC0013026 Zanthpodocarpin B C41H44O14 RQIZMJRFMKUWCE-XBYYPRNESA-N COc1cc(ccc1OC12OCOC1=CC(=O)[C@H]([C@@H]2O)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(c(c1)OC)OC)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O InChI=1S/C41H44O14/c1-45-29-9-6-21(12-32(29)47-3)38-25-17-52-39(26(25)18-51-38)35-28(43)14-34-41(40(35)44,54-19-53-34)55-30-10-7-22(13-33(30)48-4)37-24-16-49-36(23(24)15-50-37)20-5-8-27(42)31(11-20)46-2/h5-14,23-26,35-40,42,44H,15-19H2,1-4H3/t23-,24-,25+, (6R,7S)-6-[(3R,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7a-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-7-hydroxy-6,7-dihydro-1,3-benzodioxol-5-o 760.27 50941633 CHEMBL1642567 BXGC0013027 ABIESADINE I C24H34O5 POEUPUDPIRTZJS-WDJPJFJCSA-N OC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C InChI=1S/C24H34O5/c1-22(2,28)17-7-8-18-16(14-17)6-9-19-23(3,12-5-13-24(18,19)4)15-29-21(27)11-10-20(25)26/h7-8,14,19,28H,5-6,9-13,15H2,1-4H3,(H,25,26)/t19-,23-,24+/m0/s1 402.24 46230076 CHEMBL604041 BXGC0013028 3-geranyl-2,4,6-trihydroxybenzophenone C23H26O4 ZAIQNYMNZNXUAF-FOWTUZBSSA-N C/C(=C\Cc1c(O)cc(c(c1O)C(=O)c1ccccc1)O)/CCC=C(C)C InChI=1S/C23H26O4/c1-15(2)8-7-9-16(3)12-13-18-19(24)14-20(25)21(23(18)27)22(26)17-10-5-4-6-11-17/h4-6,8,10-12,14,24-25,27H,7,9,13H2,1-3H3/b16-12+ [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]-phenylmethanone 366.18 6477676 CHEMBL481047 BXGC0013029 4-Methyleneisophorone C10H14O MCGQFKNFKWPWAA-UHFFFAOYSA-N O=C1C=C(C)C(=C)C(C1)(C)C InChI=1S/C10H14O/c1-7-5-9(11)6-10(3,4)8(7)2/h5H,2,6H2,1,3-4H3 3,5,5-trimethyl-4-methylidenecyclohex-2-en-1-one 150.1 641351 BXGC0013030 3'-Methoxysecoisolariciresinol C21H28O7 AMVHSCBIZLVSPF-UHFFFAOYSA-N OCC(C(Cc1ccc(c(c1)OC)O)CO)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C21H28O7/c1-26-18-8-13(4-5-17(18)24)6-15(11-22)16(12-23)7-14-9-19(27-2)21(25)20(10-14)28-3/h4-5,8-10,15-16,22-25H,6-7,11-12H2,1-3H3 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol 392.18 5319490 BXGC0013031 Demethylregelin C30H46O4 QGMNTKNSMLYTKS-BHHXOIJJSA-N OC(=O)[C@@H]1C[C@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1 (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 470.34 44559663 50242250 CHEMBL518044 BXGC0013032 Kushenol O C27H30O13 VBKYJCSLRMZJOH-MAHFOSOTSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)18-9-16(28)15-7-6-14(8-19(15)39-18)38-27-25(34)23(32)22(31)20(40-27)11-37-26-24(33)21(30)17(29)10-36-26/h2-9,17,20-27,29-34H,10-11H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1 2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 562.17 5318902 BXGC0013033 isomethyleugenol C11H14O2 NNWHUJCUHAELCL-UHFFFAOYSA-N CC=Cc1ccc(c(c1)OC)OC InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3 1,2-dimethoxy-4-prop-1-enylbenzene 178.1 7128 BXGC0013034 L-carvenyl acetate C12H20O2 KLARWHVVPTTYEW-UHFFFAOYSA-N CC(=O)OC1C=C(CCC1C)C(C)C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h7-9,12H,5-6H2,1-4H3 (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate 196.15 91748679 BXGC0013035 .gamma.-Cuprenene C15H24 MDJJOJZGNNCGHU-UHFFFAOYSA-N CC1=CCC(=CC1)C1(C)CCCC1(C)C InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,9H,5,7-8,10-11H2,1-4H3 1-methyl-4-(1,2,2-trimethylcyclopentyl)cyclohexa-1,4-diene 204.19 14830706 BXGC0013036 Euphorbia Factor L~8~ C30H37NO7 PJHBZROILRCFRB-RBZGWYANSA-N CC(=O)O[C@H]1C(=C)CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1cccnc1)[C@H](C2)C)OC(=O)C)\C InChI=1S/C30H37NO7/c1-16-10-11-22-23(29(22,6)7)13-17(2)27(34)30(38-20(5)33)14-18(3)26(24(30)25(16)36-19(4)32)37-28(35)21-9-8-12-31-15-21/h8-9,12-13,15,18,22-26H,1,10-11,14H2,2-7H3/b17-13+/t18-,22-,23+,24-,25-,26-,30+/m0/s1 523.26 10697375 BXGC0013037 n.a C19H30O3 NRRGYVQICKWYRF-NGWHVPJMSA-N O=C1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2)C)C InChI=1S/C19H30O3/c1-18-6-3-4-13(18)12-9-15(21)14-8-11(20)5-7-19(14,2)17(12)16(22)10-18/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14+,15+,16-,17+,18-,19-/m0/s1 306.22 BXGC0013038 n.a C16H27NO5 JEACDFMOGUTDGW-LQLLHXFESA-N CC[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)([C@@H](O)C)O)C InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17-8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10-,11-,13+,14+,16-/m0/s1 313.19 BXGC0013039 calycopterin C19H18O8 PIUSRRUXGNYCSS-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2OC)OC)OC)c1ccc(cc1)O InChI=1S/C19H18O8/c1-23-16-12(21)11-13(22)17(24-2)19(26-4)18(25-3)15(11)27-14(16)9-5-7-10(20)8-6-9/h5-8,20,22H,1-4H3 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7,8-tetramethoxychromen-4-one 374.1 10429470 CHEMBL512767 BXGC0013040 glyuranolide C31H44O6 MKDSBDQLSLPNOQ-UHFFFAOYSA-N COC(=O)C12CCC3(C(C1=CC(=O)C1C2(C)CCC2C1(C)CCC(C2(C)C)O)CC1(CC3OC1=O)C)C InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3 512.31 5317769 BXGC0013041 Puqietinone C28H47NO2 HEOBUSMYCWXIQQ-NGLBEBEOSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC[C@@H](CN1C)C)C)C)C InChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)21-7-8-22-20-15-26(31)24-14-19(30)10-12-28(24,4)23(20)11-13-27(21,22)3/h17-25,30H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,27+,28+/m0/s1 (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 429.36 10693900 BXGC0013042 2',6'-dihydroxy-3'-methyl-4'-methoxychalcone C17H16O4 JOWOJLYSOUYSCI-UHFFFAOYSA-N COc1cc(O)c(c(c1C)O)C(=O)C=Cc1ccccc1 InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3 284.1 74819231 BXGC0013043 Taiwaniquinone E C21H28O5 RNEHPGKHMXYLIX-LTBCBRHQSA-N COC(=O)[C@H]1C2=C([C@@]3([C@@H]1C(C)(C)CCC3)C)C(=O)C(=O)C(=C2O)C(C)C InChI=1S/C21H28O5/c1-10(2)11-15(22)12-13(19(25)26-6)18-20(3,4)8-7-9-21(18,5)14(12)17(24)16(11)23/h10,13,18,22H,7-9H2,1-6H3/t13-,18-,21+/m0/s1 methyl (4aS,9R,9aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carboxylate 360.19 46881290 BXGC0013044 delta(3)-hexadecenoic acid C16H30O2 PCBKWKNYISJGPJ-BUHFOSPRSA-N CCCCCCCCCCCC/C=C/CC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13+ (E)-hexadec-3-enoic acid 254.22 5312418 BXGC0013045 Eriodictyol 7-O-Sophoroside C27H32O16 HLQJCYNRIXWLJK-MHSNNWACSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O16/c28-7-17-20(34)22(36)24(38)26(41-17)43-25-23(37)21(35)18(8-29)42-27(25)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-5,15,17-18,20-32,34-38H,6-8H2/t15-,17+,18+,20+,21+,22-,23-,24+,25+,26-,27+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one 612.17 44559222 CHEMBL499113 BXGC0013046 n.a C31H44O10 YHHCTNRVZNNSHN-NWFQGQPMSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)/C=C(\O2)/[C@@](CC3(C)C)(C)O)CO)C InChI=1S/C31H44O10/c1-18(10-11-23(37-6)20-8-7-9-21(33)12-20)28-19(2)24-15-31(41-28)29(3,4)17-30(5,36)25(40-31)14-27(35)38-22(16-32)13-26(34)39-24/h7-9,12,14,18-19,22-24,28,32-33,36H,10-11,13,15-17H2,1-6H3/b25-14-/t18-,19-,22+,23-,24-,28+,30-,31+/m0/s1 576.29 BXGC0013047 5,6-dimethoxy-2-(2,3,6-trimethoxyphenyl)-1H-quinolin-4-one C20H21NO6 DRMUWMGSSNYPKK-UHFFFAOYSA-N COc1ccc(c(c1c1cc(=O)c2c([nH]1)ccc(c2OC)OC)OC)OC InChI=1S/C20H21NO6/c1-23-14-8-9-16(25-3)20(27-5)18(14)12-10-13(22)17-11(21-12)6-7-15(24-2)19(17)26-4/h6-10H,1-5H3,(H,21,22) 5,6-dimethoxy-2-(2,3,6-trimethoxyphenyl)-1H-quinolin-4-one 371.14 11132423 BXGC0013048 phyllaemblicin D C21H34O13 MKVQPLIMYJILBG-NBSHRHPWSA-N OC[C@H]1O[C@@H](OC[C@@H]2CO[C@@]3(C[C@@H]2O)O[C@H]2[C@@H]([C@@]3(O)CO)CC[C@@H](C2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O13/c22-5-14-15(25)16(26)17(27)19(33-14)31-6-10-7-32-21(4-12(10)24)20(30,8-23)11-2-1-9(18(28)29)3-13(11)34-21/h9-17,19,22-27,30H,1-8H2,(H,28,29)/t9-,10+,11-,12-,13+,14+,15+,16-,17+,19+,20-,21-/m0/s1 (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid 494.2 11049298 BXGC0013049 n.a C36H56O13 NBMKMJSSZYZNRL-LZLDEQLBSA-N CO[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CCC3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21?,22?,23?,24- 3-[(3S,5R,10S,13R,14S)-14-hydroxy-3-[(2S,3R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-y 696.37 23304703 BXGC0013050 Hexahydroxydiphenic acid C14H10O10 MFTSECOLKFLUSD-UHFFFAOYSA-N OC(=O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)C(=O)O)O)O InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24) 2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid 338.03 10315050 BXGC0013051 n.a C16H22O4 DLYGIKVZDGBGDN-NCALTVRCSA-N C/C=C(\C(=O)OC[C@](c1ccc(cc1O)C)(OC)C)/C InChI=1S/C16H22O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h6-9,17H,10H2,1-5H3/b12-6-/t16-/m1/s1 278.15 BXGC0013052 Glucoerysolin C12H23NO11S3 WJMGSLJQEIYHOF-KALKGZTMSA-M OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCS(=O)(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1 [(E)-[5-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate 452.04 9548639 BXGC0013053 16alpha,17-Dihydroxy-ent-9(11)-kauren-19-al C20H30O3 UKSAKNWEBQKXTA-ZPNQOMQUSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC=C3[C@]1([C@H](CC2)[C@](C)(C=O)CCC1)C InChI=1S/C20H30O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h5,12,14-15,22-23H,3-4,6-11,13H2,1-2H3/t14-,15-,17+,18-,19+,20+/m1/s1 318.22 11324617 BXGC0013054 n.a C13H8N2O5 FIPXTPAPLDJRFC-UHFFFAOYSA-N Oc1c(O)c(C(=O)O)c2c(c1O)nc1c(n2)cccc1 InChI=1S/C13H8N2O5/c16-10-7(13(19)20)8-9(11(17)12(10)18)15-6-4-2-1-3-5(6)14-8/h1-4,16-18H,(H,19,20) 272.04 135967768 BXGC0013055 Longirabdolide F C22H30O6 PLUCPUGZZMBUKF-PTMKQUBYSA-N CC(=O)OC[C@@H]1C(C)(C)CC[C@@H]([C@@]21COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)O InChI=1S/C22H30O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)28-11-22(15)16(10-27-13(2)23)20(3,4)8-7-17(22)24/h14-17,24H,1,5-11H2,2-4H3/t14-,15-,16-,17+,21+,22+/m1/s1 390.2 101707490 BXGC0013056 n.a C32H50O3 JZOOFKWEJIYJQH-MGMGHGEPSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC(=O)C3(C)C)C1)C)C InChI=1S/C32H50O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-25,27H,10-19H2,1-8H3/t22-,23-,24-,25-,27+,30-,31+,32-/m0/s1 482.38 BXGC0013057 n.a C35H38O17 XWUUYXTZUXKSTF-KXQAPDEZSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2OC(=O)C)O)Oc2c3COC(=O)c3c(c3c2cc(OC)c(c3)OC)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H38O17/c1-13-30(51-34-28(40)27(39)26(38)23(10-36)50-34)32(49-14(2)37)29(41)35(48-13)52-31-17-9-21(44-4)20(43-3)8-16(17)24(25-18(31)11-45-33(25)42)15-5-6-19-22(7-15)47-12-46-19/h5-9,13,23,26-30,32,34-36,38-41H,10-12H2,1-4H3/t13-,23-,26-,27+,28- [(2S,3R,4R,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate 730.21 71497048 BXGC0013058 Nimbolin B C39H46O10 YVGHEOPJZLXYKH-OUKQBFOZSA-N O=C(OC1C2OCC3(C2C(C2C1(C)C1=C(C)C(CC1OC(C2)O)c1cocc1)(C)C(CC3OC(=O)C)OC(=O)C)C)/C=C/c1ccccc1 InChI=1S/C39H46O10/c1-21-26(25-14-15-44-19-25)16-27-33(21)39(6)28(17-32(43)48-27)38(5)30(47-23(3)41)18-29(46-22(2)40)37(4)20-45-34(35(37)38)36(39)49-31(42)13-12-24-10-8-7-9-11-24/h7-15,19,26-30,32,34-36,43H,16-18,20H2,1-6H3/b13-12+ 674.31 6443005 BXGC0013059 PAEONIDANIN C C31H34O13 PBDROKLULCIDPL-OARMZRQXSA-N COC1OC2(C3(C1(COC(=O)c1ccc(cc1)O)C(C3)C(=O)C2)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C31H34O13/c1-29-13-20(33)19-12-31(29,30(19,28(39-2)44-29)15-41-26(38)17-8-10-18(32)11-9-17)43-27-24(36)23(35)22(34)21(42-27)14-40-25(37)16-6-4-3-5-7-16/h3-11,19,21-24,27-28,32,34-36H,12-15H2,1-2H3/t19?,21-,22-,23+,24-,27+,28?,29?,30?,31?/m1/s1 614.2 102417826 BXGC0013060 ketomycin C8H10O3 XJVDGWZMESEVTD-LURJTMIESA-N OC(=O)C(=O)[C@@H]1CCC=CC1 InChI=1S/C8H10O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,10,11)/t6-/m0/s1 2-[(1R)-cyclohex-3-en-1-yl]-2-oxoacetic acid 154.06 19489 BXGC0013061 n.a C31H52O DANGZJDIWRRJHM-LBKBYZTLSA-N CCC(=CC)[C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)CC InChI=1S/C31H52O/c1-7-22(8-2)23(9-3)11-10-21(4)27-14-15-28-26-13-12-24-20-25(32)16-18-30(24,5)29(26)17-19-31(27,28)6/h7,12,21,23,25-29,32H,8-11,13-20H2,1-6H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1 440.4 BXGC0013062 Micromelin C15H12O6 VIORQNDMAWQQCV-QNIGDANOSA-N COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)C2([C@H]1O2)C InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15?/m0/s1 7-methoxy-6-[(4S,5S)-1-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-4-yl]chromen-2-one 288.06 322884 BXGC0013063 4-Acetoxy-2-Geranyl-5-Hydroxy-3-N-Pentylphenol C23H34O4 DZLSXQDQGMAPKJ-GHRIWEEISA-N CCCCCc1c(C/C=C(/CCC=C(C)C)\C)c(O)cc(c1OC(=O)C)O InChI=1S/C23H34O4/c1-6-7-8-12-20-19(14-13-17(4)11-9-10-16(2)3)21(25)15-22(26)23(20)27-18(5)24/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3/b17-13+ [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-pentylphenyl] acetate 374.25 44139611 CHEMBL560417 BXGC0013064 rubiarbonol F C30H50O5 KJXUHHARWYEHNL-ZEUDKGLNSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)C[C@H]([C@@H](C2(C)C)O)O)C InChI=1S/C30H50O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-25,31-35H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,25-,27+,28-,29+,30+/m0/s1 (1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9,10-tetrol 490.37 21582935 CHEMBL469280 BXGC0013065 methyl cis-p-coumarate C10H10O3 NITWSHWHQAQBAW-DAXSKMNVSA-N COC(=O)/C=C\c1ccc(cc1)O InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4- methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 178.06 12343877 BXGC0013066 n.a C29H46N2O2 BJEAHAPLWWPUQZ-JZSDVMQQSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@H]2C[C@@H](OC(=O)CC=C(C)C)[C@]24[C@H]3CC[C@@H]4[C@H](N(C2)C)C)C1)C InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(9-8-20-15-21(30-5)13-14-28(20,25)4)24-11-10-23-19(3)31(6)17-29(23,24)26/h7-8,19,21-26,30H,9-17H2,1-6H3/t19-,21+,22+,23-,24+,25-,26-,28+,29-/m1/s1 454.36 BXGC0013067 isoledene C15H24 NUQDPKOFUKFKFD-UHFFFAOYSA-N CC1CCC2C(C3=C1CCC3C)C2(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3 1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene 204.19 530426 BXGC0013068 3-(4-Hydroxyphenyl)-6-Methoxy-7-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One C22H22O10 OZBAVEKZGSOMOJ-UHFFFAOYSA-N OCC1OC(Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)O)C(C(C1O)O)O InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 3-(4-hydroxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 12004532 CHEMBL1574061 BXGC0013069 3-Deoxysappanone B C16H14O5 KCUXSQJYIWEGRG-JTQLQIEISA-N Oc1ccc2c(c1)OC[C@@H](C2=O)Cc1ccc(c(c1)O)O InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2/t10-/m0/s1 (3S)-3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-2,3-dihydrochromen-4-one 286.08 57396358 CHEMBL1916186 BXGC0013070 Mescaline C11H17NO3 RHCSKNNOAZULRK-UHFFFAOYSA-N NCCc1cc(OC)c(c(c1)OC)OC InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3 2-(3,4,5-trimethoxyphenyl)ethanamine 211.12 4076 50059891 CHEMBL26687 BXGC0013071 3-O-beta-D-Glucopyranosylandrographolide C26H40O10 ZWUABKNXVCUVCG-HHPBHMTBSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H]([C@]2(C)CO)CCC(=C)[C@H]3C/C=C/2\[C@H](O)COC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(29)11-34-23(14)33)9-8-19(26(18,3)12-28)36-24-22(32)21(31)20(30)17(10-27)35-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24+,25+,26+/m1/s1 (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 512.26 11519131 CHEMBL472835 BXGC0013072 Maplexin A C13H16O9 MSANRIKNONNWHX-LUTQBAROSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C13H16O9/c14-3-9-11(19)12(8(17)4-21-9)22-13(20)5-1-6(15)10(18)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1 [(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate 316.08 56835101 CHEMBL1933679 BXGC0013073 n.a C23H30O11 SIBQZDWSQUHXLT-NTCRUGITSA-N COC(=O)[C@]12OC[C@]34[C@@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@H]([C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)O)C(=C)C InChI=1S/C23H30O11/c1-9(2)11-6-12-22-8-32-23(20(30)31-5,17(22)15(19(29)34-12)33-10(3)24)18(28)14(27)16(22)21(11,4)7-13(25)26/h11-12,14-18,27-28H,1,6-8H2,2-5H3,(H,25,26)/t11-,12+,14+,15+,16+,17-,18-,21-,22+,23+/m0/s1 482.18 BXGC0013074 n.a C18H25BrO2 ODYCAZSSUVCHNU-XLAORIBOSA-N C#CC=CC[C@H]([C@H]1CC=CC[C@@H]([C@H](C1)CC)Br)OC(=O)C InChI=1S/C18H25BrO2/c1-4-6-7-12-18(21-14(3)20)16-10-8-9-11-17(19)15(5-2)13-16/h1,6-9,15-18H,5,10-13H2,2-3H3/t15-,16-,17-,18+/m0/s1 352.1 BXGC0013075 n.a C16H18O9 CWVRJTMFETXNAD-KLZCAUPSSA-N O=C(O[C@@H]1C[C@](O)(C[C@@H]([C@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12+,14+,16+/m0/s1 354.1 BXGC0013076 Argininyl-fructosyl-glucose C18H34N4O12 NLEHZOMZLCBMKF-TXHKITKMSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)CO[C@]([C@H]2O)(O)CNC(C(=O)O)CCCNC(=N)N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)13(8(24)5-32-18)34-16-12(27)11(26)10(25)9(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)/t7?,8-,9-,10-,11+,12-,13-,14+,16+,18-/m1/s1 5-(diaminomethylideneamino)-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]pentanoic acid 498.22 11968784 BXGC0013077 Chabamide K C28H50N2O2 WPDPJKDSGPYRKL-DHEXJBJSSA-N CCCCC[C@@H]1[C@H](CCCCC)C=C[C@@H]([C@H]1/C=C/C(=NCC(C)C)O)C(=NCC(C)C)O InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(24(23)14-12-10-8-2)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)/b18-17+/t23-,24-,25+,26+/m1/s1 (1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide 446.39 53243800 BXGC0013078 .beta.-Sesquiphellandrene C15H24 PHWISBHSBNDZDX-LOACHALJSA-N CC([C@@H]1CCC(=C)C=C1)CCC=C(C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14?,15-/m0/s1 (3S)-3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohexene 204.19 91746521 BXGC0013079 n.a C21H40O4 AQZFORIMCWMRNP-AFRXXKALSA-N CCCCCCCCCCC(=O)OC[C@@H](COC/C=C\CCCC)O InChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-14-16-21(23)25-19-20(22)18-24-17-15-13-8-6-4-2/h13,15,20,22H,3-12,14,16-19H2,1-2H3/b15-13-/t20-/m1/s1 356.29 BXGC0013080 (R)-1-Methoxy-1-phenylethane C9H12O PLKSMSKTENNPEJ-MRVPVSSYSA-N CO[C@@H](c1ccccc1)C InChI=1S/C9H12O/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m1/s1 [(1R)-1-methoxyethyl]benzene 136.09 10776403 BXGC0013081 1-Dehydro-6-gingerdione C17H22O4 JUKHKHMSQCQHEN-VQHVLOKHSA-N CCCCCC(=O)CC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7+ (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione 290.15 9796015 BXGC0013082 n.a C35H52O7 ZOAZAXICYHOXKH-BMZNGIAXSA-N C[C@@H](CO[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C(=C/CCC1=CC[C@H](CC1=O)C(=C)C)/C)CCCC1=CC[C@@H](CC1)C(=C)C InChI=1S/C35H52O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29,31-33,35,37-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27+,29-,31+,32-,33+,35+/m1 584.37 BXGC0013083 Thalictine C37H40N2O6 KHNITWQNJMUVRC-KYJUHHDHSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33(41-3)34-20-27(24)29(38)17-23-8-11-31(40)32(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1 608.29 181168 BXGC0013084 Kuwanon L C35H30O11 ZEZOBFSLMMTYFF-HQSFFLIMSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)ccc(c1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1 (2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 626.18 184877 50179009 CHEMBL377937 BXGC0013085 (-)-Myrtenal C10H14O KMRMUZKLFIEVAO-IUCAKERBSA-N O=CC1=CC[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1 (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde 150.1 1201529 BXGC0013086 violaxanthin C40H56O4 SZCBXWMUOPQSOX-WVJDLNGLSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t3 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 600.42 448438 XAT BXGC0013087 Chrysophanol 8-(6-O-galloyl-beta-D-glucopyranoside) C28H24O13 KBGOIDOUXFNKHS-DPALUKPESA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3/t18-,23-,25+,26-,28-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 568.12 5315852 CHEMBL109609 BXGC0013088 5,13-Dihydroxy-3,3,10,10-tetramethyl-2,3-dihydro-10H-dipyrano[3,2-a:2',3'-i]xanthene-14(1H)-one C23H22O6 GNAKQPCICCWJIB-UHFFFAOYSA-N Oc1cc2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2c2c1OC(C)(C)CC2)O InChI=1S/C23H22O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h5,7,9-10,24-25H,6,8H2,1-4H3 394.14 56840488 BXGC0013089 n.a C31H32O15 HBUCXSOGVZJQHH-HMODPNIESA-N OC[C@@]1(O)CO[C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 InChI=1S/C31H32O15/c1-38-19-6-14-15(7-20(19)39-2)26(16-8-40-28(36)23(16)22(14)13-3-4-18-21(5-13)44-12-43-18)45-30-27(31(37,10-32)11-42-30)46-29-25(35)24(34)17(33)9-41-29/h3-7,17,24-25,27,29-30,32-35,37H,8-12H2,1-2H3/t17-,24+,25+,27-,29-,30-,31+/m0/s1 644.17 BXGC0013090 Forsythoside A C29H36O15 DTOUWTJYUCZJQD-PBFVCFKESA-N O=C(O[C@H]1C(CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20?,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1 [(3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 45358127 BXGC0013091 Arnebifuranone C18H20O5 AROFVSZVAKNDAP-LFYBBSHMSA-N COC1=C(OC)C(=O)C=C(C1=O)C/C(=C/CCc1cocc1)/C InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3/b12-5+ 5-[(E)-5-(furan-3-yl)-2-methylpent-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione 316.13 6505036 BXGC0013092 1-(4-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol C22H20O4 XNPQRYUNKPQOPF-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)Cc1ccc(cc1)O InChI=1S/C22H20O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-3,5-7,9,11-12,23-25H,4,8,10H2,1H3 1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 348.14 11163864 CHEMBL3911758 BXGC0013093 9-Angelylretronecine C13H19NO3 VYUQPLFRNDQDHW-BTRLNGJCSA-N C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/C InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-/m1/s1 [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate 237.14 638872 BXGC0013094 Heptanes C7H16 GXDHCNNESPLIKD-UHFFFAOYSA-N CCCCC(C)C InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3 2-methylhexane 100.13 11582 CHEMBL1797267 BXGC0013095 Withanicandrin C28H36O6 UEXBVTCXVKSQTD-BWGSVHJFSA-N CC1=C(C)C(=O)OC(C1)[C@H](C1CCC2[C@]1(C)C(=O)CC1C2C2OC2C2([C@]1(C)C(=O)C=CC2)O)C InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16?,17?,18?,19?,22?,23?,24?,26+,27-,28?/m0/s1 468.25 5315322 BXGC0013096 3beta-[[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(2-O,3-O-diacetyl-alpha-L-arabinofuranosyl)-beta-L-arabinopyranosyl]oxy]-23-hydroxyoleana-12-ene-28-oic acid C50H78O18 NQZJUEANUWEVDA-QHCSWDGBSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]1[C@@H](O)CO[C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C50H78O18/c1-24-34(56)35(57)36(58)41(62-24)68-39-37(67-43-40(64-26(3)54)38(63-25(2)53)30(21-51)65-43)29(55)22-61-42(39)66-33-13-14-46(6)31(47(33,7)23-52)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4S,5S)-3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4 966.52 53483549 BXGC0013097 Lecanoric Acid C16H14O7 HEMSJKZDHNSSEW-UHFFFAOYSA-N Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21) 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid 318.07 99613 CHEMBL1451874 BXGC0013098 Ethoxychelerythrine C23H23NO5 OXEZOWCIRUNPIN-UHFFFAOYSA-N CCOC1c2c(ccc(c2OC)OC)c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C23H23NO5/c1-5-27-23-20-14(8-9-17(25-3)22(20)26-4)15-7-6-13-10-18-19(29-12-28-18)11-16(13)21(15)24(23)2/h6-11,23H,5,12H2,1-4H3 13-ethoxy-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 393.16 5317228 BXGC0013099 (+)-Curcumone C12H16O QPTHNVGZXBEQOJ-JTQLQIEISA-N CC(=O)C[C@@H](c1ccc(cc1)C)C InChI=1S/C12H16O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10H,8H2,1-3H3/t10-/m0/s1 (4S)-4-(4-methylphenyl)pentan-2-one 176.12 42077474 BXGC0013100 Cardiospermin C11H17NO7 MQTLCYHUTVTHFO-VFZPANTDSA-N OCC(=C)[C@H](O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C#N InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8+,9+,10-,11-/m1/s1 (2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile 275.1 6324886 BXGC0013101 n.a C18H28O9 JFDNMLUPLXZXGV-YEXHOIKSSA-N OC[C@H]1O[C@H](OCC/C=C\C[C@H]2[C@H](CCC2=O)CC(=O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11+,13-,15-,16+,17+,18+/m1/s1 388.17 BXGC0013102 Palmitic acid (20R)-20-hydroxylanosta-25-ene-3beta-yl ester C46H82O3 IJUSRCSEEQJAIC-RGCNUXDKSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(C)CC[C@@H]2[C@@](CCCC(=C)C)(O)C)C)C InChI=1S/C46H82O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25-41(47)49-40-30-32-43(6)36-28-33-45(8)39(46(9,48)31-23-24-35(2)3)29-34-44(45,7)37(36)26-27-38(43)42(40,4)5/h36-40,48H,2,10-34H2,1,3-9H3/t36-,37+,38-,39-,40-,43+,44-,45+,46+/m0/s1 [(3S,5R,8R,9S,10R,13R,14S,17S)-17-[(2R)-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate 682.63 11636139 BXGC0013103 Geranyl formate C11H18O2 FQMZVFJYMPNUCT-UHFFFAOYSA-N O=COCC=C(CCC=C(C)C)C InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3 3,7-dimethylocta-2,6-dienyl formate 182.13 7779 BXGC0013104 n.a C23H31NO2 QJRNEHJGTLWRJJ-CYLSZLGPSA-N O[C@H]1CC[C@]2([C@](C1(C)C)(O)CC[C@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C InChI=1S/C23H31NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,18,24-26H,9-13H2,1-4H3/t14-,18+,21-,22-,23+/m1/s1 353.24 BXGC0013105 Asterinin B C26H35N5O8 BBGCHTRTEYZACR-XITXLXHCSA-N OC[C@@H](C(=NC(c1ccccc1)CC(=N[C@H](C(=O)OC)CC)O)O)N=C([C@H]([C@@H](O)C)NC(=O)c1ccc[nH]1)O InChI=1S/C26H35N5O8/c1-4-17(26(38)39-3)28-21(34)13-19(16-9-6-5-7-10-16)29-24(36)20(14-32)30-25(37)22(15(2)33)31-23(35)18-11-8-12-27-18/h5-12,15,17,19-20,22,27,32-33H,4,13-14H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/t15-,17-,19?,20-,22-/m0/s1 methyl (2S)-2-[[3-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate 545.25 101667552 BXGC0013106 Pinidine C9H17N CXQRNYIKPJXYLU-AFRAPRFESA-N C/C=C/[C@@H]1CCC[C@@H](N1)C InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m0/s1 (2S,6S)-2-methyl-6-[(E)-prop-1-enyl]piperidine 139.14 11094706 BXGC0013107 Hircinol C15H14O3 UZIPEBBTICXJHN-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)cccc1CC2 InChI=1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3 4-methoxy-9,10-dihydrophenanthrene-2,5-diol 242.09 442705 246495 CHEMBL475652 BXGC0013108 n.a C30H40O12 UPTNFUQUSAAOHY-XCAXMEGUSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@H](C[C@]2(OC(=O)C)C(=O)[C@H](/C=C/C(C(=O)[C@@H]1OC(=O)C)(C)C)C)C InChI=1S/C30H40O12/c1-14-11-12-29(9,10)28(37)26(41-20(7)34)25(40-19(6)33)16(3)24(39-18(5)32)22-23(38-17(4)31)15(2)13-30(22,27(14)36)42-21(8)35/h11-12,14-15,22-26H,3,13H2,1-2,4-10H3/b12-11+/t14-,15-,22+,23-,24-,25-,26+,30+/m0/s1 [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-3a,10,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] acetate 592.25 10940956 CHEMBL473031 BXGC0013109 4-[2-(3,5-Dihydroxyphenyl)Ethenyl]Benzene-1,2-Diol C14H12O4 CDRPUGZCRXZLFL-UHFFFAOYSA-N Oc1cc(C=Cc2ccc(c(c2)O)O)cc(c1)O InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H 4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol 244.07 4813 CHEMBL1972346 BXGC0013110 n.a C30H40O8 PAKNXXANXAHILQ-JJODJBOCSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2=C3CC[C@]3(C2=CC=C3C2=CC(=O)O[C@H]2O)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H40O8/c1-15-24(32)26(35-4)25(33)28(36-15)37-17-9-11-29(2)16(13-17)5-6-18-20-7-8-21(19-14-23(31)38-27(19)34)30(20,3)12-10-22(18)29/h7-8,14-17,24-28,32-34H,5-6,9-13H2,1-4H3/t15-,16-,17+,24+,25-,26+,27-,28+,29+,30+/m1/s1 528.27 BXGC0013111 Octadecyloxyethylpalmitate C36H72O3 ZJELZQKROOYPAX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOCCOC(=O)CCCCCCCCCCCCCCC InChI=1S/C36H72O3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38-34-35-39-36(37)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 2-octadecoxyethyl hexadecanoate 552.55 545613 BXGC0013112 n.a C29H40O16 IPVONKABOQLBGH-OUWPDDTMSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25+,2 644.23 BXGC0013113 Bisosthenone C28H24O8 WZTQDHIHDRTWFQ-MNHALERFSA-N COc1ccc2c(c1[C@@H]1[C@@H](C(=O)C)[C@H]([C@@H]1c1c(OC)ccc3c1oc(=O)cc3)C(=O)C)oc(=O)cc2 InChI=1S/C28H24O8/c1-13(29)21-22(14(2)30)26(24-18(34-4)10-6-16-8-12-20(32)36-28(16)24)25(21)23-17(33-3)9-5-15-7-11-19(31)35-27(15)23/h5-12,21-22,25-26H,1-4H3/t21-,22+,25-,26+ 8-[(1R,2S,3R,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one 488.15 14409177 BXGC0013114 n.a C48H76O19 MGLPJLQSMVLSIC-UQFIOENKSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@]5(C(=C[C@@H]([C@@H]6[C@]5(C)CC[C@@H]5[C@@]6(C)CC[C@H](C5(C)C)O)O)[C@H]4CC(C(=O)C3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H76O19/c1-20-29(53)31(55)34(58)40(63-20)66-37-24(18-49)64-39(36(60)33(37)57)62-19-25-30(54)32(56)35(59)41(65-25)67-42(61)48-14-13-46(7)21(22(48)16-43(2,3)28(52)17-48)15-23(50)38-45(6)11-10-27(51)44(4,5)26(45)9-12-47(38,46)8/h15,20,22-27,29-41, 956.5 BXGC0013115 Psoromic Acid C18H14O8 FUCWJKJZOHOLEO-UHFFFAOYSA-N COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(O2)c(C=O)c(cc1C)O InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22) 10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid 358.07 23725 PJA 50056939 CHEMBL176570 BXGC0013116 Yadanzioside J C32H44O17 WVPARSYXLBZOEY-AVXPLTBXSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(O)(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3/t11-,12-,14+,15+,18+,19-,20 700.26 10417305 BXGC0013117 5,8-dihydroxy-7,4'-dimethoxyflavone C17H14O6 OVFDXRVXQRNNCT-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2O)OC InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-12(19)8-14(22-2)16(20)17(15)23-13/h3-8,19-20H,1-2H3 5,8-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 314.08 15289454 BXGC0013118 Ascaricum C10H16O2 MGYMHQJELJYRQS-VHSXEESVSA-N CC([C@@]12CC[C@@](OO1)(C=C2)C)C InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m0/s1 (1R,4R)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene 168.12 12308625 CHEMBL2286985 BXGC0013119 Chuanxiongol C13H14O3 MPUFGOPEVKRAGE-GHXNOFRVSA-N CCC/C=C/1\OCC(=O)c2c1c(O)ccc2 InChI=1S/C13H14O3/c1-2-3-7-12-13-9(11(15)8-16-12)5-4-6-10(13)14/h4-7,14H,2-3,8H2,1H3/b12-7- (1Z)-1-butylidene-8-hydroxyisochromen-4-one 218.09 5315862 BXGC0013120 n.a C82H58O53 FAEBOFBIIQJVBA-MDKFKTLQSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@H]4[C@H]([C@@H]3OC(=O)C3=CC(=O)C([C@]5([C@@H]3c3c(C(=O)O4)cc(c(c3O5)O)O)O)(O)O)OC(=O)c3c(c2c(c1O)O)c( InChI=1S/C82H58O53/c83-28-1-18(2-29(84)49(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)50(98)31(86)4-19)65(129-71(111)20-5-32(87)51(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)52(100)35(90)8-21)132-78(118)27-13-39(94)55(103)60(108)61(27)124-41-14- 1890.18 BXGC0013121 n.a C47H80O18 LLPWNQMSUYAGQI-GJGGZRPVSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1 932.53 BXGC0013122 porsapogenin 6 C47H74O17 PWWQCRWKPLOXBO-ORCREAPCSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)O)C)C InChI=1S/C47H74O17/c1-20-30(50)34(54)37(64-38-35(55)31(51)23(48)18-58-38)40(60-20)59-19-24-32(52)33(53)36(56)39(61-24)62-28-12-13-44(6)25(43(28,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)29-17-47(22,41(57)63-29)27(49)16-46(21,45)8/h9,20,22-40,48-56H,10-19H 910.49 21604180 CHEMBL502505 BXGC0013123 4'-[[6-O-(3-O-alpha-L-Rhamnopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-galactopyranosyl]oxy]-3,5-dihydroxy-7-methoxyflavone C34H42O19 JMALHOZLBNCFFO-GPVVNOSQSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H42O19/c1-11-20(36)24(40)27(43)33(49-11)53-31-21(37)12(2)48-32(29(31)45)47-10-18-22(38)25(41)28(44)34(52-18)50-14-6-4-13(5-7-14)30-26(42)23(39)19-16(35)8-15(46-3)9-17(19)51-30/h4-9,11-12,18,20-22,24-25,27-29,31-38,40-45H,10H2,1-3H3/t11-,12-,18 2-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5-dihydroxy-7-methoxychromen-4-one 754.23 100998067 BXGC0013124 n.a C15H18O3 RBRPTFMVULVGIC-CUOATXAZSA-N CC(=O)C=CC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/t9-,13+,14+/m0/s1 246.13 50433453 BXGC0013125 Parviflorone F C27H30O6 ODFVSDJLTCHLCV-SOKVYYICSA-N O=C(c1ccc(c(c1)O)O)O[C@H]1CC(C)(C)C2=CC=C3C(=C(O)C(=O)C(=C3)C(C)C)[C@]2(C1)C InChI=1S/C27H30O6/c1-14(2)18-10-15-7-9-21-26(3,4)12-17(13-27(21,5)22(15)24(31)23(18)30)33-25(32)16-6-8-19(28)20(29)11-16/h6-11,14,17,28-29,31H,12-13H2,1-5H3/t17-,27-/m0/s1 [(3S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] 3,4-dihydroxybenzoate 450.2 10389067 BXGC0013126 Fagaramide C14H17NO3 WKWYNAMJWDRHBP-UHFFFAOYSA-N CC(CN=C(C=Cc1ccc2c(c1)OCO2)O)C InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) 3-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide 247.12 96931 BXGC0013127 3,3'-diiodothyronine C15H13I2NO4 CPCJBZABTUOGNM-GFCCVEGCSA-N OC(=O)[C@@H](Cc1ccc(c(c1)I)Oc1ccc(c(c1)I)O)N InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m1/s1 (2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid 524.89 53477796 BXGC0013128 methyl 3-O-beta-glucopyranosyl-gallate C14H18O10 HVFHEQBFSAYLMY-RRZLQCMWSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O10/c1-22-13(21)5-2-6(16)9(17)7(3-5)23-14-12(20)11(19)10(18)8(4-15)24-14/h2-3,8,10-12,14-20H,4H2,1H3/t8-,10-,11+,12-,14-/m1/s1 methyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 346.09 14425702 CHEMBL520981 BXGC0013129 (S)-3-Decyn-2-ol C10H18O PGIQIBRWODQISW-JTQLQIEISA-N CCCCCCC#C[C@@H](O)C InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-7H2,1-2H3/t10-/m0/s1 (2S)-dec-3-yn-2-ol 154.14 101604284 BXGC0013130 Breviscaside A C23H28O11 UDQVZEIGELAKAO-QXDGOJGESA-N OC[C@H]1O[C@@H](O[C@@H]2CCC(OC2)(c2ccc(c(c2)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c24-9-18-19(29)20(30)21(31)22(34-18)33-13-5-6-23(32-10-13,11-1-3-14(25)16(27)7-11)12-2-4-15(26)17(28)8-12/h1-4,7-8,13,18-22,24-31H,5-6,9-10H2/t13-,18-,19-,20+,21-,22-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R)-6,6-bis(3,4-dihydroxyphenyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 480.16 101497745 BXGC0013131 4,9-Dimethoxyphenanthrene-2,3,5-Triol C16H14O5 GSABLXRGQAKZDS-UHFFFAOYSA-N COc1cc2cc(O)c(c(c2c2c1cccc2O)OC)O InChI=1S/C16H14O5/c1-20-12-7-8-6-11(18)15(19)16(21-2)13(8)14-9(12)4-3-5-10(14)17/h3-7,17-19H,1-2H3 4,9-dimethoxyphenanthrene-2,3,5-triol 286.08 24762428 CHEMBL254807 BXGC0013132 Yomogi alcohol C10H18O CSMMFGCGBLZIJE-BQYQJAHWSA-N C=CC(/C=C/C(O)(C)C)(C)C InChI=1S/C10H18O/c1-6-9(2,3)7-8-10(4,5)11/h6-8,11H,1H2,2-5H3/b8-7+ (3E)-2,5,5-trimethylhepta-3,6-dien-2-ol 154.14 5315406 BXGC0013133 n.a C15H21NO2 BZDJRFQEKCACRF-KOTGUFOOSA-N O[C@@H](C/C=C\C(=NCC(C)C)O)CCC#CC#C InChI=1S/C15H21NO2/c1-4-5-6-7-9-14(17)10-8-11-15(18)16-12-13(2)3/h1,8,11,13-14,17H,7,9-10,12H2,2-3H3,(H,16,18)/b11-8-/t14-/m1/s1 247.16 BXGC0013134 3'-deoxycapsanthin C40H56O2 ZPLDHICCJOHBSS-WCODUNAQSA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]1(C)CCCC1(C)C)\C)\C)/C)/C)C InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-24-36-34(5)28-35(41)29-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)23-25-37(42)40(10)27-15-26-39(40,8)9/h11-14,16-25,35,41H,15,26-29H2,1-10H3/b12-11+,18-13+,19-14+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t35-,40+/m1 (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethyl-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 568.43 641586 BXGC0013135 3beta-[(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyl)oxy]-23-hydroxyoleana-18-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C61H98O27 BGBWTEGJEXNBFH-RJRTVKOJSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H InChI=1S/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(23-78-27(3)63)84-50(47(76)43(48)72)80-22-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(4,5)20-29(61)28-10-11-34-57(6)14-13-35(58(7,24-62)33(57)12-15-60(34,9)59(28,8)17-19-61)85-54-49(38(67) [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14aS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2 1262.63 102271938 BXGC0013136 Chinensone G C28H36O5 OBZDCHOMDAAKTD-WYVBECSISA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC(=O)[C@]1([C@@]2(C)CC[C@@]2(C1=CCc1c2cc(O)c(c1C)O)C)C InChI=1S/C28H36O5/c1-14-11-20-26(4,24(33)22(14)31)13-21(30)28(6)19-8-7-16-15(2)23(32)18(29)12-17(16)25(19,3)9-10-27(20,28)5/h8,12,14,20,24,29,32-33H,7,9-11,13H2,1-6H3/t14-,20-,24-,25+,26-,27+,28+/m1/s1 (2R,4S,4aR,6aS,6aS,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,8,13,14,14b-octahydropicene-3,6-dione 452.26 11733114 BXGC0013137 2-O-Methylneovibsanin H C26H38O5 OKVYNVXFESMJAD-HJNUEABRSA-N CO[C@H]1C[C@](C)(CCC=C(C)C)[C@H](C2=C1CO[C@H]2CC(=O)C)/C=C/OC(=O)C=C(C)C InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23-,26-/m0/s1 [(E)-2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate 430.27 11750791 BXGC0013138 Isonuezhenide C31H42O17 BXFDSXRULGPMLO-PEDNJZHTSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H]1C(=CO[C@H](/C/1=C/C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O)O InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)13-44-29(16)48-31-25(39)23(37)22(36)19(11-32)45-31)10-21(35)47-27-20(12-33)46-30(26(40)24(27)38)43-9-8-14-4-6-15(34)7-5-14/h3-7,13,17,19-20,22-27,29-34,36-40H,8-12H2,1-2H3/b16-3+/t17-,19+,20+,22+,23-,24+,25+,26+ methyl (4S,5E,6S)-4-[2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 686.24 101720829 BXGC0013139 5-(8,11,14-pentadecatrienyl)resorcinol C21H30O2 OOXBEOHCOCMKAC-UTOQUPLUSA-N C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(c1)O InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- 5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol 314.22 13259919 50292425 CHEMBL459603 BXGC0013140 (2R,3R)-2-Hydroxycitric acid C6H8O8 ZMJBYMUCKBYSCP-BBIVZNJYSA-N OC(=O)C[C@@]([C@H](C(=O)O)O)(C(=O)O)O InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m0/s1 (1R,2R)-1,2-dihydroxypropane-1,2,3-tricarboxylic acid 208.02 13037289 BXGC0013141 cyperadione C15H24O2 JNYTXKVQDFVROJ-HCKVZZMMSA-N CC(=O)CC[C@]12[C@H](C)CC[C@@H](C2(C)C)CC1=O InChI=1S/C15H24O2/c1-10-5-6-12-9-13(17)15(10,14(12,3)4)8-7-11(2)16/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m1/s1 (1R,4R,5R)-4,8,8-trimethyl-5-(3-oxobutyl)bicyclo[3.2.1]octan-6-one 236.18 102305890 BXGC0013142 Micrifokienoxane C C30H48O4 PTIQAACUMWJTON-YIZGAZDMSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC(=O)[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@@H](CC1)C)CO2)C)C InChI=1S/C30H48O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-22,24,31-32H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,24-,25+,26+,27-,28+,29-,30+/m1/s1 472.36 44559115 CHEMBL463794 BXGC0013143 4-(4-Ethylphenyl)benzoic acid C15H14O2 SCEBDBNGUCNRCE-UHFFFAOYSA-N CCc1ccc(cc1)c1ccc(cc1)C(=O)O InChI=1S/C15H14O2/c1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16)17/h3-10H,2H2,1H3,(H,16,17) 4-(4-ethylphenyl)benzoic acid 226.1 521801 50329374 CHEMBL443832 BXGC0013144 Androsin C15H20O8 QUOZWMJFTQUXON-HHHGZCDHSA-N OC[C@H]1OC(Oc2ccc(cc2OC)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15?/m1/s1 1-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 328.12 10336601 BXGC0013145 Homonataloin C21H22O10 ZTHRLKADVCQFRL-QNEAAJQJSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1c2cc(O)cc(c2C(=O)c2c1ccc(c2OC)O)O InChI=1S/C21H22O10/c1-30-20-10(24)3-2-8-13(21-19(29)18(28)16(26)12(6-22)31-21)9-4-7(23)5-11(25)14(9)17(27)15(8)20/h2-5,12-13,16,18-19,21-26,28-29H,6H2,1H3/t12-,13?,16-,18+,19-,21+/m1/s1 2,6,8-trihydroxy-1-methoxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 434.12 11968593 BXGC0013146 n.a C21H18O12 FNTJVYCFNVUBOL-ZUGPOPFOSA-O OC(=O)[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)[OH2+])[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/p+1/t14-,15-,16+,19-,21+/m0/s1 463.09 BXGC0013147 Batatasin V C17H20O4 CCENYSCLQOJNIC-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)cc(c1OC)OC InChI=1S/C17H20O4/c1-19-15-10-12(11-16(20-2)17(15)21-3)8-9-13-6-4-5-7-14(13)18/h4-7,10-11,18H,8-9H2,1-3H3 2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol 288.14 12888722 246492 CHEMBL3747112 BXGC0013148 BRUCEANTINOL C30H38O13 SREUSBYRKOPNJK-UPVZWEQISA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30+/m0/s1 606.23 44584511 CHEMBL450145 BXGC0013149 n.a C10H15N3O7 LSXWHXRWALCZSK-WSXHEACLSA-N N=C1N[C@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@H]1[C@H]([C@@H]2O[C@@]([C@H]3O)(O1)O)O InChI=1S/C10H15N3O7/c11-8-12-6(16)1-3-2(14)4-5(15)9(1,13-8)7(17)10(18,19-3)20-4/h1-7,14-18H,(H3,11,12,13)/t1-,2+,3-,4-,5-,6-,7+,9-,10+/m1/s1 289.09 BXGC0013150 manoyl oxide C20H34O IGGWKHQYMAJOHK-HHUCQEJWSA-N C=C[C@@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 (3R,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene 290.26 6432025 BXGC0013151 n.a C30H34O7 UJCNECGQPDWBSU-ROUUACIJSA-N COc1c(OC)cc2c(c1OC(=O)c1ccccc1)c1c(C[C@@H]([C@H](C2)C)C)cc(c(c1OC)OC)OC InChI=1S/C30H34O7/c1-17-13-20-15-22(32-3)26(34-5)28(36-7)24(20)25-21(14-18(17)2)16-23(33-4)27(35-6)29(25)37-30(31)19-11-9-8-10-12-19/h8-12,15-18H,13-14H2,1-7H3/t17-,18-/m0/s1 506.23 BXGC0013152 3Beta-E-Feruloylbetulinic Acid C40H56O6 UXUVZTGGSMRNDQ-YMUSRRSASA-N COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)ccc1O InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10+/t26-,27+,30-,31 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 632.41 636595 CHEMBL451046 BXGC0013153 cynatratoside A C28H40O8 QANVGLGBLJFUIP-KTQVWRAASA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C28H40O8/c1-15-25(29)21(31-4)12-23(34-15)35-18-9-10-27(2)17(11-18)6-7-19-20(27)8-5-16-13-32-28(3)24(16)22(14-33-28)36-26(19)30/h6,13,15,18-25,29H,5,7-12,14H2,1-4H3/t15-,18+,19-,20+,21-,22-,23+,24-,25-,27+,28+/m1/s1 504.27 21574520 BXGC0013154 Wightional B C20H30O5 DNDBWPONLLYRKA-VXNCWWDNSA-N O=C[C@H]1CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CCCC2(CO)CO InChI=1S/C20H30O5/c1-19-8-2-9-20(12-22,13-23)17(19)6-4-15(11-21)16(19)5-3-14-7-10-25-18(14)24/h7,11,15-17,22-23H,2-6,8-10,12-13H2,1H3/t15-,16-,17+,19+/m1/s1 (1R,2S,4aS,8aS)-5,5-bis(hydroxymethyl)-8a-methyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carbaldehyde 350.21 101995261 BXGC0013155 Gypenoside VN3 C53H88O22 UCNLOHGFINIBHN-CZQHFRLZSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2C(=O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O InChI=1S/C53H88O22/c1-23(2)10-9-14-53(67,22-69-45-40(64)38(62)35(59)28(19-54)71-45)25-11-16-52(8)33(25)26(56)18-31-50(6)15-13-32(49(4,5)30(50)12-17-51(31,52)7)73-48-44(75-46-41(65)37(61)34(58)24(3)70-46)43(27(57)21-68-48)74-47-42(66)39(63)36(60)29(20-55)7 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5R)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S) 1076.58 46849866 BXGC0013156 4-Methoxy-9-[[(Z)-3-(hydroxymethyl)-2-butenyl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one C17H16O6 KMKUKYQGOPARRG-YHYXMXQVSA-N OC/C(=C\COc1c2occc2c(c2c1oc(=O)cc2)OC)/C InChI=1S/C17H16O6/c1-10(9-18)5-7-22-17-15-12(6-8-21-15)14(20-2)11-3-4-13(19)23-16(11)17/h3-6,8,18H,7,9H2,1-2H3/b10-5- 9-[(Z)-4-hydroxy-3-methylbut-2-enoxy]-4-methoxyfuro[3,2-g]chromen-7-one 316.09 102465417 BXGC0013157 n.a C21H32O15 DLYKKFLQWHNOKY-PLWIOKFYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3C3(C2O3)CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H32O15/c22-3-7-10(25)12(27)14(29)19(32-7)34-16-6-1-2-31-18(9(6)21(5-24)17(16)36-21)35-20-15(30)13(28)11(26)8(4-23)33-20/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16+,17?,18+,19+,20+,21?/m1/s1 (2R,3R,4S,5R,6R)-2-[[(1bS,2S,5aR,6S)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 524.17 BXGC0013158 (2R,3R)-2-(3,4,5-Triacetoxyphenyl)chroman-3,5,7-triol triacetate C27H26O13 GTPHHLBEAVQTMM-CLJLJLNGSA-N CC(=O)Oc1cc2O[C@H](c3cc(OC(=O)C)c(c(c3)OC(=O)C)OC(=O)C)[C@@H](Cc2c(c1)OC(=O)C)OC(=O)C InChI=1S/C27H26O13/c1-12(28)34-19-9-21(35-13(2)29)20-11-25(38-16(5)32)26(40-22(20)10-19)18-7-23(36-14(3)30)27(39-17(6)33)24(8-18)37-15(4)31/h7-10,25-26H,11H2,1-6H3/t25-,26-/m1/s1 [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate 558.14 21769542 BXGC0013159 galanal B C20H30O3 UDKRLAJJSYRYRU-NIMBFUQJSA-N O=CC1=CC[C@H]2[C@@]([C@@H](C1)O)(C=O)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17+,19-,20-/m0/s1 (4aS,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde 318.22 3086504 BXGC0013160 1-(2-Methylpropanoyl)-Phloroglucinol-Glucopyranoside C16H22O9 PSBKCHXAPMSDFN-LMXXTMHSSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O9/c1-6(2)12(20)11-8(19)3-7(18)4-9(11)24-16-15(23)14(22)13(21)10(5-17)25-16/h3-4,6,10,13-19,21-23H,5H2,1-2H3/t10-,13-,14+,15-,16-/m1/s1 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one 358.13 11566620 50269661 CHEMBL456751 BXGC0013161 Luteollin 5-glucoside C21H20O11 KBGKQZVCLWKUDQ-UHFFFAOYSA-N OCC1OC(Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)O)C(C(C1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 15559460 BXGC0013162 (e)-7-hydroxy-3-(3',4',5'-trimethoxybenzylidene) chroman-4-one C19H18O6 XCUPWTBYTPKFKR-WUXMJOGZSA-N COc1cc(/C=C/2\COc3c(C2=O)ccc(c3)O)cc(c1OC)OC InChI=1S/C19H18O6/c1-22-16-7-11(8-17(23-2)19(16)24-3)6-12-10-25-15-9-13(20)4-5-14(15)18(12)21/h4-9,20H,10H2,1-3H3/b12-6+ (3E)-7-hydroxy-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-4-one 342.11 16082056 BXGC0013163 Di-(Z)-feruloylsecoisolariciresinol C40H42O12 MOFDLYLEJWQRHD-AXAMTMCNSA-N COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C\c1ccc(c(c1)OC)O)COC(=O)/C=C\c1ccc(c(c1)OC)O InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9-,16-10-/t29-,30-/m0/s1 [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 714.27 24898244 CHEMBL451903 BXGC0013164 Zygadenine C27H43NO7 NPNDUIMQBJIGQS-IDFKWMMPSA-N C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O)O InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1 493.3 442987 BXGC0013165 Calendulaglycoside A 6'-methyl ester C55H88O24 DQGMAYONHHBQRD-MYCAWPNHSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C55H88O24/c1-50(2)15-17-55(49(70)79-47-39(67)36(64)33(61)27(22-58)74-47)18-16-53(6)23(24(55)19-50)9-10-29-52(5)13-12-30(51(3,4)28(52)11-14-54(29,53)7)75-48-43(78-46-38(66)35(63)32(60)26(21-57)73-46)41(40(68)42(77-48)44(69)71-8)76-45-37(65)34(62)3 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S 1132.57 16099400 CHEMBL505078 BXGC0013166 n.a C29H42O9 QITDIWRKOXBKAM-HAYKOXPVSA-N O=C[C@]12CC[C@@H](C[C@@H]1CC[C@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17-,18-,19+,20+,21-,23-,24+,25+,26-,27+,28+,29-/m0/s1 534.28 BXGC0013167 Panose B C18H32O16 OWEGMIWEEQEYGQ-FJHBCLNTSA-N OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17-,18+/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 504.17 10973188 BXGC0013168 neo-Isodihydrocarveol, acetate C12H20O2 TUSIZTVSUSBSQI-USWWRNFRSA-N CC(=O)O[C@H]1C[C@H](CC[C@H]1C)C(=C)C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12+/m1/s1 [(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate 196.15 40488241 BXGC0013169 n.a C98H74O21 MPYIPPPGBBPHFM-IZBFEWCLSA-N Oc1ccc(cc1)[C@@H]([C@@H]1c2cc(O)cc(c2[C@@H]([C@H]2c3c1c(O)cc(c3[C@@H]([C@H]2c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O)O)c1c2O[C@@H]([C@@H]3c2c2c(c1O)[C@H]([C@@H]([C@H]2[C@H](c1c3cc(O)cc1O)c1ccc(cc1)O)c1ccc(cc1)O)c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2) InChI=1S/C98H74O21/c99-51-15-1-42(2-16-51)73-78(49-29-58(106)33-59(107)30-49)86-70(115)41-71(116)87-83(65-35-62(110)38-68(113)80(65)74(88(73)90(86)87)43-3-17-52(100)18-4-43)77(46-9-23-55(103)24-10-46)94-95(117)92-84(67-37-64(112)40-72-82(67)79(50-31-60(10 1586.47 16151489 BXGC0013170 Anemosapogenin C30H48O4 HXWLKAXCQLXHML-UMQPZAPUSA-N OC[C@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 472.36 11812750 BXGC0013171 Leonoside B C36H48O19 ZIPURHYPGUGDEP-AMULKSGVSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1O[C@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)O)O)O InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+/t16-, [(2R,3R,4R,5R,6R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.28 10462969 BXGC0013172 2-Isopropenyl-5-methylhex-4-enal C10H16O PAIVGFRXYIGODL-UHFFFAOYSA-N O=CC(C(=C)C)CC=C(C)C InChI=1S/C10H16O/c1-8(2)5-6-10(7-11)9(3)4/h5,7,10H,3,6H2,1-2,4H3 5-methyl-2-prop-1-en-2-ylhex-4-enal 152.12 110898 BXGC0013173 Medicagenic acid C30H46O6 IDGXIXSKISLYAC-VERRDANPSA-N O[C@H]1C[C@@]2(C)[C@@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21-,22-,26+,27+,28+,29-,30-/m0/s1 (2S,3R,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 502.33 462205 CHEMBL432530 BXGC0013174 n.a C29H38O11 OSFBVTVIUMKGIG-SZKRJQDWSA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)C(=O)[C@@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H38O11/c1-27-9-8-18(40-26-24(35)22(33)17(30)12-39-26)21(32)16(27)5-4-15-20(27)23(34)25(36)28(2)14(7-10-29(15,28)37)13-3-6-19(31)38-11-13/h3,6,11,14-18,20,22-24,26,30,33-35,37H,4-5,7-10,12H2,1-2H3/t14-,15-,16-,17-,18+,20-,22+,23+,24-,26+,27+,28 (3S,5S,8R,9S,10R,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,12-dione 562.24 21579652 BXGC0013175 Inophyllum G-1 C25H24O5 NDJILOHYAHLIPO-OVTDJOJUSA-N C[C@H]1Oc2c3c(O[C@H]4[C@@H]3C4(C)C)c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1 InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19+,20-,24-/m0/s1 404.16 455255 CHEMBL335955 BXGC0013176 (2-Hydroxy-3-Methoxy-5-Allyl)Phenyl Beta-D-(6-O-E-Sinapoyl)Glucopyranoside C27H32O12 OMQYRPLKROLHII-CPFMWJBESA-N C=CCc1cc(O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)O InChI=1S/C27H32O12/c1-5-6-14-9-18(36-4)23(30)19(12-14)38-27-26(33)25(32)24(31)20(39-27)13-37-21(28)8-7-15-10-16(34-2)22(29)17(11-15)35-3/h5,7-12,20,24-27,29-33H,1,6,13H2,2-4H3/b8-7+/t20-,24-,25+,26-,27-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 548.19 24879405 CHEMBL463849 BXGC0013177 Prococene I C12H14O2 CPTJXGLQLVPIGP-UHFFFAOYSA-N COc1ccc2c(c1)OC(C=C2)(C)C InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 7-methoxy-2,2-dimethylchromene 190.1 28619 CHEMBL451866 BXGC0013178 Oxalic acid, butyl 1-menthyl ester C16H28O4 SUPHHMFMRORGNA-UHFFFAOYSA-N CCCCOC(=O)C(=O)OC1CC(C)CCC1C(C)C InChI=1S/C16H28O4/c1-5-6-9-19-15(17)16(18)20-14-10-12(4)7-8-13(14)11(2)3/h11-14H,5-10H2,1-4H3 1-O-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) oxalate 284.2 6421322 BXGC0013179 7,2'-dihydroxy-3',4'-dimethoxyisoflavane-7-O-glucoside C23H28O10 SXHOGLPTLQBGDO-ZVSSUSCDSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](C3)c2ccc(c(c2O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12-,17+,19+,20-,21+,23+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 464.17 15689656 BXGC0013180 n.a C30H50O2 YTDWFQYMAFQRGV-BIMLBXDVSA-N CC(=CCC[C@@H]([C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)[C@H](O)C[C@@H](C2(C)C)O)C)C InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-12-13-23-28(21,6)16-15-24-29(23,7)17-14-22-27(4,5)25(31)18-26(32)30(22,24)8/h10,13,20-22,24-26,31-32H,9,11-12,14-18H2,1-8H3/t20-,21-,22-,24-,25-,26+,28-,29-,30-/m0/s1 (1R,3S,5S,8R,9S,10R,13S,17S)-4,4,8,10,13-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol 442.38 42632429 BXGC0013181 n.a C34H50O11 CRVILYQKRGJBSA-NWCXFNLFSA-N CO[C@@H](c1cccc(c1)OC(=O)C)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@@H](O)C)C InChI=1S/C34H50O11/c1-19(12-13-26(40-8)24-10-9-11-25(14-24)41-23(5)36)31-21(3)28-17-34(44-31)32(6,7)16-20(2)33(39,45-34)18-30(38)42-27(22(4)35)15-29(37)43-28/h9-11,14,19-22,26-28,31,35,39H,12-13,15-18H2,1-8H3/t19-,20+,21-,22-,26+,27+,28-,31+,33-,34-/m0/s1 634.34 BXGC0013182 Oxytrofalcatin D C16H13NO4 DZMMTSZAYZRIIY-UHFFFAOYSA-N COc1cn(c2c1c(O)ccc2)C(=O)c1ccc(cc1)O InChI=1S/C16H13NO4/c1-21-14-9-17(12-3-2-4-13(19)15(12)14)16(20)10-5-7-11(18)8-6-10/h2-9,18-19H,1H3 (4-hydroxy-3-methoxyindol-1-yl)-(4-hydroxyphenyl)methanone 283.08 46850205 BXGC0013183 [(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate C17H20O5 QONYNSMAVSRIRD-TYVGZJNRSA-N CC(=O)OC1CC(=C2C([C@@H]3C1[C@H](C)C(=O)O3)C(=CC2=O)C)C InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12?,14?,15?,16+/m0/s1 [(3S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate 304.13 42621541 BXGC0013184 n.a C23H20O7 UIEDSGCUURBXKP-SZGOTMDKSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)[C@@H](c1ccc(cc1)O)C InChI=1S/C23H20O7/c1-11(12-2-6-14(24)7-3-12)18-16(26)10-17-19(20(18)27)21(28)22(29)23(30-17)13-4-8-15(25)9-5-13/h2-11,22-27,29H,1H3/t11-,22+,23-/m1/s1 408.12 BXGC0013185 threo-1-C-Syringylglycerol C11H16O6 GIZSHQYTTBQKOQ-XVKPBYJWSA-N OC[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O)O)O InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10-/m0/s1 (1S,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol 244.09 75492726 CHEMBL3608838 BXGC0013186 Dalbergichromene C16H14O3 WZIKSEWGSSYQHA-UHFFFAOYSA-N COc1cc2OCC=C(c2cc1O)c1ccccc1 InChI=1S/C16H14O3/c1-18-16-10-15-13(9-14(16)17)12(7-8-19-15)11-5-3-2-4-6-11/h2-7,9-10,17H,8H2,1H3 7-methoxy-4-phenyl-2H-chromen-6-ol 254.09 5316291 CHEMBL3289674 BXGC0013187 n.a C21H26O6 KBIHHHDCLJQNHG-CUUCYKDWSA-N COc1cc(ccc1O)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12-,20-,21-/m0/s1 4-[(2S,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 374.17 13870580 BXGC0013188 (8E)-8-hexa-2,4-diynylidenespiro[4.4]non-6-ene-4,9-dione C15H12O2 BHWCDCASVQVNOX-KPKJPENVSA-N CC#CC#C/C=C/1\C=CC2(C1=O)CCCC2=O InChI=1S/C15H12O2/c1-2-3-4-5-7-12-9-11-15(14(12)17)10-6-8-13(15)16/h7,9,11H,6,8,10H2,1H3/b12-7+ (3E)-3-hexa-2,4-diynylidenespiro[4.4]non-1-ene-4,9-dione 224.08 5318038 BXGC0013189 5-Ethenyl-5'-(1-propenyl)-2,2'-bithiophene C13H12S2 WZNYJLRTUVEHOF-HWKANZROSA-N C/C=C/c1ccc(s1)c1ccc(s1)C=C InChI=1S/C13H12S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h3-9H,2H2,1H3/b5-3+ 2-ethenyl-5-[5-[(E)-prop-1-enyl]thiophen-2-yl]thiophene 232.04 14704544 BXGC0013190 tetrahydropalmatine C21H25NO4 AEQDJSLRWYMAQI-QGZVFWFLSA-N COc1cc2CCN3[C@@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1 (13aR)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline 355.18 969488 CHEMBL2334889 BXGC0013191 n.a C15H12N2O2 KYKGSYAHKNQQER-CYBMUJFWSA-N CO[C@@H]1Cc2nccc3c2n(C1=O)c1ccccc31 InChI=1S/C15H12N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-7,13H,8H2,1H3/t13-/m1/s1 252.09 BXGC0013192 Phaeocaulisin D C15H20O3 UAZYAJBTXBHEAB-HNNXBMFYSA-N O=c1cc(C)c2c(cc1C(O)(C)C)[C@@](CC2)(C)O InChI=1S/C15H20O3/c1-9-7-13(16)12(14(2,3)17)8-11-10(9)5-6-15(11,4)18/h7-8,17-18H,5-6H2,1-4H3/t15-/m0/s1 (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one 248.14 71725705 CHEMBL2386503 BXGC0013193 n.a C18H25NO7 IDIMIWQPUHURPV-BELKLQSOSA-N C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3(=O)C2[C@H](OC1=O)CC3 InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15?,18-,19?/m1/s1 367.16 23305122 BXGC0013194 1,4-Bis(methoxymethyl)benzene C10H14O2 DAJPMKAQEUGECW-UHFFFAOYSA-N COCc1ccc(cc1)COC InChI=1S/C10H14O2/c1-11-7-9-3-5-10(6-4-9)8-12-2/h3-6H,7-8H2,1-2H3 1,4-bis(methoxymethyl)benzene 166.1 81239 CHEMBL3181980 BXGC0013195 communin B C23H18O3 ZPNXTAJKEFNJMW-VIOKTNGOSA-N Oc1cc(/C=C/c2ccccc2)c2c(c1)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C23H18O3/c24-19-13-18(12-11-16-7-3-1-4-8-16)23-20(25)15-21(26-22(23)14-19)17-9-5-2-6-10-17/h1-14,21,24H,15H2/b12-11+/t21-/m0/s1 342.13 44233685 CHEMBL560374 BXGC0013196 Negundoin A C22H34O5 IFXOQBCVGIFCLI-VSSSNARASA-N COC(=O)/C=C/1\CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)C InChI=1S/C22H34O5/c1-14-7-8-17-20(3,4)18(26-15(2)23)10-11-21(17,5)22(14)12-9-16(27-22)13-19(24)25-6/h13-14,17-18H,7-12H2,1-6H3/b16-13+/t14-,17+,18+,21+,22-/m1/s1 methyl (2E)-2-[(3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetate 378.24 46229707 CHEMBL589343 BXGC0013197 n.a C14H22O CIIUTVUZULBJKL-UHFFFAOYSA-N CC(C1CCC(=O)C=C1)CCC=C(C)C InChI=1S/C14H22O/c1-11(2)5-4-6-12(3)13-7-9-14(15)10-8-13/h5,7,9,12-13H,4,6,8,10H2,1-3H3 4-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one 206.17 550361 BXGC0013198 ballotenic acid C20H30O4 KLTOIXCFCZRIFD-BBOKRCSFSA-N O=C1OCCC1CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C InChI=1S/C20H30O4/c1-13-7-10-20(3)15(17(21)22)5-4-6-16(20)19(13,2)11-8-14-9-12-24-18(14)23/h5,13-14,16H,4,6-12H2,1-3H3,(H,21,22)/t13-,14?,16-,19+,20+/m1/s1 (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 334.21 9997028 BXGC0013199 podophyllotoxin C22H22O8 YJGVMLPVUAXIQN-ZNYHDOEXSA-N COc1cc(cc(c1OC)OC)[C@@H]1[C@@H]2C(=O)OC[C@H]2[C@@H](c2c1cc1OCOc1c2)O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m1/s1 (5S,5aS,8aS,9S)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 414.13 11384429 BXGC0013200 atractylenolide III C15H20O3 FBMORZZOJSDNRQ-GLQYFDAESA-N C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1 (4aS,8aR,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one 248.14 155948 50241945 CHEMBL486961 BXGC0013201 1beta-Acetoxy-baccatin I C32H44O14 YUGIEMWECOIFRK-ZKBWLWPRSA-N CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](OC(=O)C)[C@@H]3[C@@]4(OC4)[C@@H](O)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31-,32+/m0/s1 652.27 5319668 BXGC0013202 Glutinol C30H50O HFSACQSILLSUII-ISSAZSKYSA-N O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 (3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol 426.39 9932254 50242217 CHEMBL452242 BXGC0013203 n.a C21H26O8 OBLZEQONZQCOAS-LJQANCHMSA-N OCCCc1ccc(c(c1)OC)O[C@@H](C(=O)c1cc(OC)c(c(c1)OC)O)CO InChI=1S/C21H26O8/c1-26-16-9-13(5-4-8-22)6-7-15(16)29-19(12-23)20(24)14-10-17(27-2)21(25)18(11-14)28-3/h6-7,9-11,19,22-23,25H,4-5,8,12H2,1-3H3/t19-/m1/s1 (2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-one 406.16 BXGC0013204 n.a C21H22O12 DUGVPRQGQKRYOM-LBNJVWSVSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2O)O)c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-8(23)3-9(24)2-7/h1-3,5,11,14,17,19-24,26-30H,4,6H2/t11-,14+,17+,19-,20+,21+/m0/s1 466.11 BXGC0013205 Nigrumin-5-ferulate C21H25NO10 ZZGPJESHTGYKSG-QRAGBWBHSA-N OC[C@H]1O[C@@H](OC/C=C(/COC(=O)/C=C/c2ccc(c(c2)OC)O)\C#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H25NO10/c1-29-15-8-12(2-4-14(15)24)3-5-17(25)31-11-13(9-22)6-7-30-21-20(28)19(27)18(26)16(10-23)32-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-3+,13-6+/t16-,18-,19+,20-,21-/m1/s1 [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 451.15 11972424 BXGC0013206 n.a C26H36O5 DFBLOPUOIWLWAP-LWRJVXEFSA-N CC[C@H](C(=O)O[C@@H](c1cocc1)C[C@]1(C)C/C=C\C=C(/C(=C)CC[C@H]1C)\C(=O)OC)C InChI=1S/C26H36O5/c1-7-18(2)24(27)31-23(21-13-15-30-17-21)16-26(5)14-9-8-10-22(25(28)29-6)19(3)11-12-20(26)4/h8-10,13,15,17-18,20,23H,3,7,11-12,14,16H2,1-2,4-6H3/b9-8-,22-10+/t18-,20-,23-,26+/m1/s1 428.26 BXGC0013207 n.a C41H60N10O9 ZDOVFDLIJJGVQM-VJLBXGKTSA-N OC(=N[C@@H]1CCCCN=C(O)[C@H](Cc2ccccc2)N=C([C@@H](N(C(=O)[C@H](N=C([C@@H](N=C1O)C(C)C)O)CCc1ccc(cc1)O)C)C)O)N[C@H](C(=O)O)CCCNC(=N)N InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17, 836.45 BXGC0013208 1-Tricosene C23H46 SJDSOBWGZRPKSB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-23H2,2H3 tricos-1-ene 322.36 181154 BXGC0013209 n.a C42H72O14 HYHKEAFPAJDVLB-JLQYUCACSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(C/C=C/C(O)(C)C)C InChI=1S/C42H72O14/c1-20-28(45)30(47)32(49)35(54-20)53-19-24-29(46)31(48)33(50)36(55-24)56-42(9,14-10-13-37(2,3)52)21-11-15-41(8)27(21)22(43)17-26-39(6)18-23(44)34(51)38(4,5)25(39)12-16-40(26,41)7/h10,13,20-36,43-52H,11-12,14-19H2,1-9H3/b13-10+/t20-,21-,2 800.49 BXGC0013210 Isoamericanin A C18H16O6 NTXXGPYGMQQSML-ZHEVZCJESA-N O=C/C=C/c1ccc2c(c1)O[C@@H]([C@H](O2)c1ccc(c(c1)O)O)CO InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+/t17-,18-/m1/s1 (E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal 328.09 9883885 BXGC0013211 3-O-(2E,4E-decadienoyl)-Ingenol C30H42O6 XMXZQPNIMGCMHC-RIEFUZAHSA-N CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1 498.3 9848770 CHEMBL487081 BXGC0013212 n.a C35H68O2 KEECBJMOPMMMOY-UMSFTDKQSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 InChI=1S/C35H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33-35(36)37-34/h34H,2-33H2,1H3/t34-/m0/s1 520.52 BXGC0013213 n.a C28H31ClO10 YNEPXUIPALKHAU-ACZQASPMSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CCC2C4C[C@@H](O)[C@@]3(C2(C)C(=O)C=CC3)Cl)O1)C InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3/t12?,13?,14-,16+,17+,18+,22+,23?,24-,25-,26+,27+,28-/m0/s1 562.16 BXGC0013214 15,19-Dihydroxylabda-8(20),13-dien-16-oic acid 16,15-lactone C20H30O3 WKKBRRFSRMDTJB-RAUXBKROSA-N OC[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC1=CCOC1=O)C InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m0/s1 4-[2-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 318.22 23238929 CHEMBL497243 BXGC0013215 Methyl-7,10-octadecadienoate C19H34O2 QETDZFXKONOEOC-OKLKQMLOSA-N CCCCCCC/C=C/C/C=C/CCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10,12-13H,3-8,11,14-18H2,1-2H3/b10-9+,13-12+ methyl (7E,10E)-octadeca-7,10-dienoate 294.26 5365663 BXGC0013216 Cyclopentadecane C15H30 SRONXYPFSAKOGH-UHFFFAOYSA-N C1CCCCCCCCCCCCCC1 InChI=1S/C15H30/c1-2-4-6-8-10-12-14-15-13-11-9-7-5-3-1/h1-15H2 cyclopentadecane 210.23 67525 BXGC0013217 Falcatin A C30H48O4 GDBCFNOLECWRQN-QVRZSFJQSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C[C@H]1O[C@H]2O)C)C)C)C InChI=1S/C30H48O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7,19-24,31-33H,8-17H2,1-6H3/t19-,20+,21+,22-,23+,24+,25+,26+,27-,28+,29+,30+/m0/s1 472.36 44253988 BXGC0013218 n.a C21H26O7 KDVJSVPEOZSZGS-UFNANVBGSA-N CO[C@H]([C@H]1CO[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C21H26O7/c1-25-18-8-12(4-6-16(18)23)20(27-3)15-11-28-21(14(15)10-22)13-5-7-17(24)19(9-13)26-2/h4-9,14-15,20-24H,10-11H2,1-3H3/t14-,15+,20+,21+/m1/s1 390.17 BXGC0013219 chloranoside A C21H28O9 HCKVSBCCVCMKKB-NGHDLRGFSA-N OC[C@H]1O[C@@H](OC[C@@]2(O)[C@H]3C[C@H]3[C@]3([C@H]2CC2=C(C)C(=O)OC2=C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O9/c1-8-9-3-14-20(2,5-12(9)29-18(8)26)10-4-11(10)21(14,27)7-28-19-17(25)16(24)15(23)13(6-22)30-19/h5,10-11,13-17,19,22-25,27H,3-4,6-7H2,1-2H3/t10-,11+,13-,14-,15-,16+,17-,19-,20+,21-/m1/s1 424.17 11962123 CHEMBL480072 BXGC0013220 alpha-Fenchyl delta9-Tetrahydrocannabinolate C32H46O4 MQJYRDGWGIZCIV-YFRVIJRPSA-N CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O[C@@H]1[C@@]2(C)CC[C@@H](C1(C)C)C2)O)C=C(CC3)C InChI=1S/C32H46O4/c1-8-9-10-11-20-17-24-26(22-16-19(2)12-13-23(22)31(5,6)36-24)27(33)25(20)28(34)35-29-30(3,4)21-14-15-32(29,7)18-21/h16-17,21-23,29,33H,8-15,18H2,1-7H3/t21-,22-,23-,29+,32+/m1/s1 [(1R,3R,4S)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl] (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate 494.34 24862529 CHEMBL458779 BXGC0013221 n.a C13H20O2 AKKNWGRLXKHQDH-QWHCGFSZSA-N C[C@@]12OCC3=CCCC([C@@]3(O2)CC1)(C)C InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3/t12-,13+/m0/s1 208.15 BXGC0013222 cis-Cleroda-15,16-dihydroxy-3,13(Z)-dien-18-O-[beta-D-galactopyranosyl]-peracetylester C38H54O15 NXHZGOWTGWUGET-NOEICDOXSA-N CC(=O)OC/C(=C\COC(=O)C)/CC[C@@]1(C)[C@H](C)CC[C@]2([C@@H]1CCC=C2C(=O)O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C InChI=1S/C38H54O15/c1-21-13-16-38(9)29(11-10-12-31(38)37(21,8)17-14-28(19-47-23(3)40)15-18-46-22(2)39)35(45)53-36-34(51-27(7)44)33(50-26(6)43)32(49-25(5)42)30(52-36)20-48-24(4)41/h11,15,21,30-34,36H,10,12-14,16-20H2,1-9H3/b28-15-/t21-,30-,31-,32+,33+,34-, [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4aR,5S,6R,8aS)-5-[(Z)-5-acetyloxy-3-(acetyloxymethyl)pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate 750.35 6324932 BXGC0013223 Baicalein Trimethyl Ether C18H16O5 HJNJAUYFFFOFBW-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccccc1 InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3 5,6,7-trimethoxy-2-phenylchromen-4-one 312.1 442583 CHEMBL182992 BXGC0013224 n.a C13H18N2O5S VUDXUIMGYZQRKK-IONOHQLYSA-M C[C@@H]([C@@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)SCCN=C(C)[O-])O InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10-/m0/s1 313.09 BXGC0013225 2-Methoxy-4-allylphenyl 6-O-[5beta-ethenyl-6alpha-(beta-D-glucopyranosyloxy)-4,4aalpha,5,6-tetrahydro-1-oxo-1H,3H-pyrano[3,4-c]pyran-3beta-ylacetyl]-beta-D-glucopyranoside C34H44O17 GKERFFBSWPIJCR-JZNDGEFWSA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)C[C@@H]2OC(=O)C3=CO[C@H]([C@@H]([C@@H]3C2)C=C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H44O17/c1-4-6-15-7-8-20(21(9-15)44-3)48-33-29(41)28(40)26(38)23(50-33)14-45-24(36)11-16-10-18-17(5-2)32(46-13-19(18)31(43)47-16)51-34-30(42)27(39)25(37)22(12-35)49-34/h4-5,7-9,13,16-18,22-23,25-30,32-35,37-42H,1-2,6,10-12,14H2,3H3/t16-,17-,18+ [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methyl 2-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]acetate 724.26 102193291 BXGC0013226 PARISHIN E C19H24O13 XAIUTKHLNZBMEG-HUNOYVTQSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)CC(C(=O)O)(CC(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1 2-hydroxy-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]butanedioic acid 460.12 91973797 BXGC0013227 Peduneuloside C36H58O10 LARPFJIXBULVPK-JSTBTDKVSA-N OC[C@H]1O[C@@H](OC(=O)C23CCC(C(C3C3=CCC4C(C3(CC2)C)(C)CCC2C4(C)CCC(C2(C)CO)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19?,21-,22?,23?,24?,25-,26+,27-,28?,29+,31?,32?,33?, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 650.4 11968830 BXGC0013228 2'-Acetylangelicin C13H8O4 FHBLDHGQJXHHPA-UHFFFAOYSA-N O=c1ccc2c(o1)c1cc(oc1cc2)C(=O)C InChI=1S/C13H8O4/c1-7(14)11-6-9-10(16-11)4-2-8-3-5-12(15)17-13(8)9/h2-6H,1H3 8-acetylfuro[2,3-h]chromen-2-one 228.04 5315489 BXGC0013229 (R)-5-Methyl-1-heptanol C8H18O KFARNLMRENFOHE-MRVPVSSYSA-N OCCCC[C@@H](CC)C InChI=1S/C8H18O/c1-3-8(2)6-4-5-7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1 (5R)-5-methylheptan-1-ol 130.14 13218085 BXGC0013230 n.a C20H30O3 DYYYQLXAGIXUGM-MIALQEHNSA-N O[C@@H]1OC(=O)C(=CC[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)C1 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/t15-,16-,17+,20+/m0/s1 318.22 BXGC0013231 Isosecotanapartholide C15H18O5 XXYRTFCLQHKIDU-MJVIPROJSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1C1=C(C)[C@H](CC1=O)O InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1 (4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one 278.12 13918473 CHEMBL508537 BXGC0013232 9,12-di-O-methylsubamol C19H20O4 DTTBDPHYRUIKAU-UHFFFAOYSA-N COCC1=CCc2c(c3c1cc(OC)c(c3)O)ccc(c2)OC InChI=1S/C19H20O4/c1-21-11-13-5-4-12-8-14(22-2)6-7-15(12)17-9-18(20)19(23-3)10-16(13)17/h5-10,20H,4,11H2,1-3H3 3,9-dimethoxy-5-(methoxymethyl)-7H-dibenzo[1,3-d:4',3'-g][7]annulen-2-ol 312.14 71461983 CHEMBL2152481 BXGC0013233 Variegatic acid C18H12O9 MRRYHTCWZKZVIH-JQIJEIRASA-N O=C1O/C(=C(\c2ccc(c(c2)O)O)/C(=O)O)/C(=C1c1ccc(c(c1)O)O)O InChI=1S/C18H12O9/c19-9-3-1-7(5-11(9)21)13-15(23)16(27-18(13)26)14(17(24)25)8-2-4-10(20)12(22)6-8/h1-6,19-23H,(H,24,25)/b16-14+ (2E)-2-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetic acid 372.05 101967051 BXGC0013234 Pseudobrucine C23H26N2O5 JNNROFOMHXIAMQ-UDSSAEOASA-N COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@]4(O)C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2 InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1 410.18 3083630 CHEMBL2164941 BXGC0013235 Premarrubiin C20H28O4 OQLCWZJEAYGVQE-UHFFFAOYSA-N O=C1OC2C3C1(C)CCCC3(C)C1(C(C2)C)CCC2(O1)COC=C2 InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3 332.2 5088773 BXGC0013236 Floridinine C15H27NO5 QRVKSRGLONTBPX-JUFZMCDQSA-N C[C@@H]([C@](C(O)(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O InChI=1S/C15H27NO5/c1-10(17)15(20,14(2,3)19)13(18)21-9-11-6-8-16-7-4-5-12(11)16/h10-12,17,19-20H,4-9H2,1-3H3/t10-,11-,12-,15+/m0/s1 [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 301.19 10685701 BXGC0013237 Tyrosine C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OC(=O)[C@H](Cc1ccc(cc1)O)N InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid 181.07 6057 DB00135 TYR 18129 CHEMBL925 BXGC0013238 Zuihoenalide C23H40O3 ZMKLRFZQEDMTID-SNJAAQEYSA-N CCCCCCCCCCCCCCCC/C(=C\1/C(=O)OC(=C)[C@H]1O)/C InChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)21-22(24)20(3)26-23(21)25/h22,24H,3-18H2,1-2H3/b21-19+/t22-/m1/s1 (3E,4S)-4-hydroxy-5-methylidene-3-octadecan-2-ylideneoxolan-2-one 364.3 101741815 BXGC0013239 n.a C15H16O4 NIYXMGSLECQTQT-SWHYSGLUSA-N OCC1=CC(=O)C2=C(C)CC[C@H]3[C@@H]([C@@H]12)OC(=O)C3=C InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13+,14+/m1/s1 260.1 BXGC0013240 Smilaside H C42H44O19 LVFWZZFIRQCFMJ-DYUFTDJRSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C42H44O19/c1-23(44)57-39-38(53)36(51)31(20-43)58-41(39)61-42(22-56-34(49)16-8-24-3-11-27(45)12-4-24)40(59-35(50)18-9-25-5-13-28(46)14-6-25)37(52)32(60-42)21-55-33(48)17-10-26-7-15-29(47)30(19-26)54-2/h3-19,31-32,36-41,43,45-47,51-53H,20-22H2,1-2H [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-e 852.25 24862644 BXGC0013241 n.a C24H36O5 HFYZTKARGLZTCN-FXOREOJDSA-N CC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)C1=C[C@@](CC[C@H]21)(OC(=O)C)C(C)C)C InChI=1S/C24H36O5/c1-15(2)24(29-17(4)26)11-8-19-18(13-24)20(27)12-21-22(5,14-28-16(3)25)9-7-10-23(19,21)6/h13,15,19,21H,7-12,14H2,1-6H3/t19-,21-,22-,23+,24+/m0/s1 404.26 BXGC0013242 n.a C26H30O8 OQRSHOCWDKCKHR-UHFFFAOYSA-N COc1c(Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)C(C)C)(C)C)c(O)c(c(c1C(=O)C)O)C InChI=1S/C26H30O8/c1-11(2)19(28)18-23(32)15(22(31)14-8-9-26(5,6)34-25(14)18)10-16-20(29)12(3)21(30)17(13(4)27)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3 470.19 BXGC0013243 n.a C30H52O3 RQBNSDSKUAGBOI-XOZCFOERSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@@H](O1)C(O)(C)C)C)C InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,27+,28-,29-,30-/m1/s1 460.39 BXGC0013244 5'-(3-Buten-1-ynyl)-2,2'-bithiophene-5-methanol C13H10OS2 OWMCNWKJRDTTBD-UHFFFAOYSA-N C=CC#Cc1ccc(s1)c1ccc(s1)CO InChI=1S/C13H10OS2/c1-2-3-4-10-5-7-12(15-10)13-8-6-11(9-14)16-13/h2,5-8,14H,1,9H2 [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methanol 246.02 24066914 BXGC0013245 Cassiatannin A C60H48O24 MIKRORKCMXNOCX-IATHEQPCSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)c2[C@@H]([C@@H](O)[C@H](Oc2c2c1O[C@@]1(Oc3c([C@H]2[C@H]1O)c(O)cc(c3)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60 1152.25 44610605 CHEMBL1823107 BXGC0013246 Comosone A C16H24O2 DHMJQJOXFBGZRW-AWEZNQCLSA-N O[C@H]1C=CC(=O)C(C1)(CC=C(C)C)CC=C(C)C InChI=1S/C16H24O2/c1-12(2)7-9-16(10-8-13(3)4)11-14(17)5-6-15(16)18/h5-8,14,17H,9-11H2,1-4H3/t14-/m0/s1 (4R)-4-hydroxy-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one 248.18 52952530 CHEMBL1773909 BXGC0013247 asebotin C22H26O10 PQCIBORQLVRFMR-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1 1-[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one 450.15 11190157 CHEMBL490513 BXGC0013248 n.a C9H14O LSIBZCUWRZPYFW-JGVFFNPUSA-N CC1(C)O[C@H]2CC[C@@H]1C=C2 InChI=1S/C9H14O/c1-9(2)7-3-5-8(10-9)6-4-7/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m0/s1 138.1 BXGC0013249 samaderin A C18H18O6 BHRGGWSNTHQGED-QNHMRRABSA-N O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C=C3[C@]([C@H]1[C@H]2O)(C)C(=O)C=C3C)C InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1 330.11 441807 CHEMBL2270648 BXGC0013250 n.a C15H20O4 KVDCMKYALKIZID-YOBAHCRPSA-N O=C/C/1=C/C[C@H](O)/C(=C/[C@@H]2[C@@H](CC1)[C@H](C)C(=O)O2)/C InChI=1S/C15H20O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7-8,10,12-14,17H,3,5-6H2,1-2H3/b9-7+,11-4+/t10-,12-,13-,14+/m0/s1 264.14 BXGC0013251 Furanofukinol C15H22O3 JWKRZHJQYDUUNQ-WLNJXQACSA-N OC1CC[C@H]2[C@]([C@H]1C)(C)[C@H](O)c1c(C2)occ1C InChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3/t9-,10+,11?,14+,15+/m0/s1 (4S,4aS,5R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol 250.16 5317428 BXGC0013252 VITAMIN K1 C31H58O2 SPOXASDDFLVHCI-UHFFFAOYSA-N CC(CCCC(CCCC(C)C)C)CCCC(CCC1C(C)C([O-])C2C(C1[O-])CCCC2)C InChI=1S/C31H58O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h22-31H,7-21H2,1-6H3/q-2 2-methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-diolate 462.44 45357188 BXGC0013253 (15S)-3beta,12-Bis(beta-D-glucopyranosyloxy)abieta-8,11,13-triene-11,16-diol C32H50O14 KCIQZURWKWOKHQ-SGSUROKZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CCc2c3c(O)c(c(c2)[C@@H](CO)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H50O14/c1-13(10-33)15-9-14-5-6-18-31(2,3)19(45-29-26(41)24(39)21(36)16(11-34)43-29)7-8-32(18,4)20(14)23(38)28(15)46-30-27(42)25(40)22(37)17(12-35)44-30/h9,13,16-19,21-22,24-27,29-30,33-42H,5-8,10-12H2,1-4H3/t13-,16-,17-,18+,19+,21-,22-,24+,25+ (2R,3R,4S,5S,6R)-2-[[(2S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 658.32 24879397 CHEMBL503787 BXGC0013254 Maritinamine C16H21NO3 CTECRPNIWSEFRW-RLCCDNCMSA-N COc1cc2c(cc1O)CN1[C@@H]3[C@@]2(CC[C@H](C3)O)CC1 InChI=1S/C16H21NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,11,15,18-19H,2-5,7,9H2,1H3/t11-,15+,16+/m1/s1 275.15 11818191 BXGC0013255 Ardisianosides A C70H116O36 YRTDPWGTGFRWCS-NVSDYHLPSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[ InChI=1S/C70H116O36/c1-64(2)14-15-69-25-94-70(35(69)16-64)13-9-34-66(5)11-10-37(65(3,4)33(66)8-12-67(34,6)68(70,7)17-36(69)77)101-62-55(105-60-50(90)46(86)41(81)29(20-73)97-60)43(83)32(24-93-62)100-63-56(106-57-47(87)38(78)26(76)23-92-57)53(42(82)30(21-74 1532.72 16109779 CHEMBL374091 BXGC0013256 CatharsitoxinA C10H16N2 OSLLDMMZAKJNKZ-UHFFFAOYSA-N CCc1c(C)nc2n1CCCC2 InChI=1S/C10H16N2/c1-3-9-8(2)11-10-6-4-5-7-12(9)10/h3-7H2,1-2H3 3-ethyl-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine 164.13 9942237 BXGC0013257 n.a C26H28O14 NMVFWKLBYUMROT-ANOUOUJLSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C26H28O14/c1-9-18(30)21(33)23(35)26(37-9)39-16-7-15-17(12(28)6-14(38-15)10-2-4-11(27)5-3-10)20(32)24(16)40-25-22(34)19(31)13(29)8-36-25/h2-7,9,13,18-19,21-23,25-27,29-35H,8H2,1H3/t9-,13+,18-,19+,21+,22-,23+,25-,26-/m0/s1 564.15 BXGC0013258 cis-3-Hexadecene C16H32 QIZDLUWRENVVJW-ALCCZGGFSA-N CCCCCCCCCCCC/C=C\CC InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-16H2,1-2H3/b7-5- (Z)-hexadec-3-ene 224.25 5364494 BXGC0013259 Sibiricaxanthone B C24H26O14 LLMCZIBSELEBMK-UKHOTDCGSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)c1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O InChI=1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24-/m1/s1 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one 538.13 21581293 BXGC0013260 4-[(1S,2R,3R)-4-(1,3-Benzodioxol-5-Yl)-1-Hydroxy-2,3-Dimethylbutyl]-2-Methoxyphenol C20H24O5 GSIZVLCQLAZSSP-IZDJOXEWSA-N COc1cc(ccc1O)[C@H]([C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C)O InChI=1S/C20H24O5/c1-12(8-14-4-7-17-19(9-14)25-11-24-17)13(2)20(22)15-5-6-16(21)18(10-15)23-3/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13-,20+/m1/s1 4-[(1S,2R,3R)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol 344.16 44447179 CHEMBL253433 BXGC0013261 homonojirimycin C7H15NO5 CLVUFWXGNIFGNC-QTSLKERKSA-N OC[C@H]1N[C@H](CO)[C@H](C([C@H]1O)O)O InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 (2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol 193.1 159496 18366 BXGC0013262 (R)-Campneoside II C29H36O16 XDAXWJHQKZRSEY-PUIGDTLISA-N OC[C@H]1O[C@@H](OC[C@@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 [(2R,3R,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 102000758 BXGC0013263 Deoxyuridine C9H12N2O5 MXHRCPNRJAMMIM-SHYZEUOFSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)O InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 228.07 13712 DB02256 DUR CHEMBL353955 BXGC0013264 Thalifendine C19H15NO4.ClH QKDAYMOWDPMRHC-UHFFFAOYSA-N COc1c(=O)ccc2c1cn1CCc3c(c1c2)cc1c(c3)OCO1.Cl InChI=1S/C19H15NO4.ClH/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21;/h2-3,6-9H,4-5,10H2,1H3;1H 321.1 5321913 CHEMBL491544 BXGC0013265 retrorsine C18H25NO6 BCJMNZRQJAVDLD-CQRYIUNCSA-N C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 351.17 5281743 CHEMBL496894 BXGC0013266 Obtusol C15H23Br2ClO JPQFUHCOKXIWBB-MIBAYGRRSA-N O[C@@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CC[C@]([C@H](C2)Cl)(C)Br InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15+/m1/s1 (3R,4S,6S,9S,10S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol 411.98 156000 CHEMBL3953930 BXGC0013267 n.a C15H11O5 BGJVAMDCDFYLSR-UHFFFAOYSA-N OC1=C[C]2OC(=CC(=O)C2=C(C1)O)c1ccc(cc1)O InChI=1S/C15H11O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-4,6-7,16-18H,5H2 272.07 BXGC0013268 patriscabratine C27H28N2O4 UBQCFEASTTXIKB-UHFFFAOYSA-N CC(=NC(Cc1ccccc1)COC(=O)C(N=C(c1ccccc1)O)Cc1ccccc1)O InChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31) (2-acetamido-3-phenylpropyl) 2-benzamido-3-phenylpropanoate 444.2 5320433 BXGC0013269 n.a C37H48O18 DPVXAVLHDIAHDO-CVIHBIPCSA-N O[C@@H]1CC[C@@](CC1)(O)CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C37H48O18/c1-18-29(45)30(46)31(47)36(52-18)55-34-32(48)35(50-13-10-20-3-6-23(40)25(42)15-20)53-26(17-51-28(44)16-37(49)11-8-21(38)9-12-37)33(34)54-27(43)7-4-19-2-5-22(39)24(41)14-19/h2-7,14-15,18,21,26,29-36,38-42,45-49H,8-13,16-17H2,1H3/b7-4+/t1 780.28 CHEMBL540151 BXGC0013270 yunaconitine C35H49NO11 LLEMSCWAKNQHHA-SQJQOUDQSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,3 659.33 6918110 CHEMBL2227789 BXGC0013271 n.a C30H50O ONQRKEUAIJMULO-NYILHPJXSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24-,25+,27-,28+,29-,30+/m1/s1 426.39 BXGC0013272 n.a C18H26O16 QWWWBLPKYYPPLX-VRNJEXTASA-N OC(=O)[C@H]1O[C@@H]2O[C@H]3[C@@H](O[C@@H]2[C@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]([C@@H]([C@H]3O)O)C InChI=1S/C18H26O16/c1-2-3(19)5(21)12-17(29-2)34-13-9(8(24)11(15(27)28)32-18(13)33-12)30-16-7(23)4(20)6(22)10(31-16)14(25)26/h2-13,16-24H,1H3,(H,25,26)(H,27,28)/t2-,3-,4-,5+,6-,7+,8+,9-,10-,11-,12+,13+,16+,17+,18+/m0/s1 498.12 BXGC0013273 n.a C13H18O5 JSHYQFFZRQCDTK-UHFFFAOYSA-N OC(=O)CC(C1=C(O)CC(CC1=O)(C)C)C(=O)C InChI=1S/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,15H,4-6H2,1-3H3,(H,17,18) 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid 254.12 597086 BXGC0013274 methyl-12-hydroxystearate C19H38O3 RVWOWEQKPMPWMQ-UHFFFAOYSA-N CCCCCCC(CCCCCCCCCCC(=O)OC)O InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3 methyl 12-hydroxyoctadecanoate 314.28 8840 CHEMBL2139695 BXGC0013275 puerarin C21H20O9 HKEAFJYKMMKDOR-DTYSYODJSA-N OCC1O[C@H]([C@H](C([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14?,17-,18?,19+,21+/m1/s1 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 416.11 53384442 BXGC0013276 n.a C35H58O9 VXHVFDQYSSFKAR-VOVRKYFDSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@@H]1CC[C@]23[C@H](C1(C)C)[C@@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,25+,26-,27-,28-,31+,32-,33+,34-,35+/ 622.41 BXGC0013277 7,4'-Dihydroxy-8-methylflavan C16H16O3 GDHZZZRERDPSTA-HNNXBMFYSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c(C)c(cc2)O InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1 (2S)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol 256.11 442361 CHEMBL251978 BXGC0013278 Isorupestonic acid C15H20O3 BRMFFEZRHCLFKV-DRCTWCGVSA-N O=C1CC[C@H]2C(=C1)C[C@@H](CC[C@@H]2C)C(=C)C(=O)O InChI=1S/C15H20O3/c1-9-3-4-11(10(2)15(17)18)7-12-8-13(16)5-6-14(9)12/h8-9,11,14H,2-7H2,1H3,(H,17,18)/t9-,11+,14+/m0/s1 2-[(6R,9S,9aR)-9-methyl-3-oxo-1,2,5,6,7,8,9,9a-octahydrobenzo[7]annulen-6-yl]prop-2-enoic acid 248.14 5318657 BXGC0013279 Traxillagenin C22H26O7 DRHBSAJKORZXET-JKSUJKDBSA-N COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc(c1OC)OC InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)8-16-15(12-29-22(16)24)7-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3/t15-,16+/m0/s1 (3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 402.17 10069677 CHEMBL3578258 BXGC0013280 11-Methylene-tricyclo[5.3.1.1(2,6)]dodecane C13H20 PXWLGDFWHKBCAO-UHFFFAOYSA-N C=C1C2CCCC1C1CC2CCC1 InChI=1S/C13H20/c1-9-12-6-3-7-13(9)11-5-2-4-10(12)8-11/h10-13H,1-8H2 12-methylidene-2,3,4,5,6,7,8,9,10,11-decahydro-1H-tricyclo[5.3.1.1^{2,6}]dodecane 176.16 556729 BXGC0013281 Plantagineoside B C31H44O15 GPTLRCCVBQZPIL-BTNSERKDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)CCCC[C@@H](CCc2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H44O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,17,22-42H,1-5,8,13-14H2/t17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+/m0/s1 (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(5S)-5-hydroxy-7-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 656.27 71449654 50394345 CHEMBL2159606 BXGC0013282 4-Ethylcyclohexanol C8H16O RVTKUJWGFBADIN-UHFFFAOYSA-N CCC1CCC(CC1)O InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3 4-ethylcyclohexan-1-ol 128.12 78293 BXGC0013283 n.a C23H28O4 FUPJEWGULFOIHV-WXQIDZRNSA-N COc1cc2CC[C@H]3[C@](c2cc1O)(C)[C@@H](C)c1c(C3)c(OC)c(cc1)OC InChI=1S/C23H28O4/c1-13-16-8-9-20(25-3)22(27-5)17(16)11-15-7-6-14-10-21(26-4)19(24)12-18(14)23(13,15)2/h8-10,12-13,15,24H,6-7,11H2,1-5H3/t13-,15+,23-/m0/s1 368.2 BXGC0013284 n.a C15H22O4 JUQOFHFHZAKXEM-HNNXBMFYSA-N CO[C@](c1ccc(cc1O)C)(COC(=O)C(C)C)C InChI=1S/C15H22O4/c1-10(2)14(17)19-9-15(4,18-5)12-7-6-11(3)8-13(12)16/h6-8,10,16H,9H2,1-5H3/t15-/m0/s1 266.15 BXGC0013285 Betulin C30H50O2 FVWJYYTZTCVBKE-MHYAHYFVSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23+,24-,25+,27-,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 442.38 7067839 BXGC0013286 Sigmoidin B C20H20O6 SFQIGPZCFNTPOD-KRWDZBQOSA-N CC(=CCc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3/t17-/m0/s1 (2S)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 356.13 73205 50212399 CHEMBL229454 BXGC0013287 deoxyxanthoangelol H C21H22O4 WFYQZYWGEYJLJY-UXBLZVDNSA-N COc1ccc(c2c1CCC(O2)(C)C)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C21H22O4/c1-21(2)13-12-17-19(24-3)11-9-16(20(17)25-21)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,22H,12-13H2,1-3H3/b10-6+ (E)-3-(4-hydroxyphenyl)-1-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one 338.15 44566285 CHEMBL507293 BXGC0013288 (?)?Przewalskin B C20H26O4 XENNDAKNPKZKFC-BGRCLHOASA-N CC(C1=C[C@]23[C@](C1=O)(O)C(=O)O[C@@H]3C1=CCCC([C@@H]1CC2)(C)C)C InChI=1S/C20H26O4/c1-11(2)13-10-19-9-7-14-12(6-5-8-18(14,3)4)16(19)24-17(22)20(19,23)15(13)21/h6,10-11,14,16,23H,5,7-9H2,1-4H3/t14-,16-,19-,20-/m1/s1 330.18 51002763 BXGC0013289 Santalic acid C15H22O2 NZSCHTYUGUVLHG-UITAMQMPSA-N OC(=O)/C(=C\CCC1(C)C2CC3C1(C)C3C2)/C InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5- (Z)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methylpent-2-enoic acid 234.16 5321104 BXGC0013290 neochamaejasmin B C30H22O10 RNQBLQALVMHBKH-JQYHKRKISA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29-,30+/m1/s1 (2S,3S)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 542.12 21636084 BXGC0013291 Pectins C6H10O7 AEMOLEFTQBMNLQ-DTEWXJGMSA-N O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1 (2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 194.04 441476 DB03652 GTR BXGC0013292 Roburic acid C30H48O2 RPPYCVULPFKBOG-CSHKLQQTSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(=C)C InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1 3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid 440.37 12315005 50019155 CHEMBL3289101 BXGC0013293 Hemiphroside B C31H38O17 MMSLLYRTBSZHLL-NQPXJSJASA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C31H38O17/c1-14(33)44-13-22-24(39)25(40)26(41)31(46-22)48-29-27(42)30(43-9-8-16-3-6-18(35)20(37)11-16)45-21(12-32)28(29)47-23(38)7-4-15-2-5-17(34)19(36)10-15/h2-7,10-11,21-22,24-32,34-37,39-42H,8-9,12-13H2,1H3/b7-4+/t21-,22-,24-,25+,26-,27-,28-,2 [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 682.21 91884994 BXGC0013294 trans-caftaric acid C13H12O9 SWGKAHCIOQPKFW-BOCAPUTCSA-N O=C(O[C@@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11+/m1/s1 (2S,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid 312.05 13887348 BXGC0013295 Tylophoside C C42H64O15 BOCRVBHCAQGQNQ-GEVWAFFVSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C InChI=1S/C42H64O15/c1-20-37(44)29(46-6)14-34(51-20)56-39-22(3)53-35(16-31(39)48-8)57-38-21(2)52-33(15-30(38)47-7)54-28-13-24-10-11-25-26(41(24,4)17-27(28)43)12-9-23-18-49-42(5)36(23)32(19-50-42)55-40(25)45/h10,18,20-22,25-39,43-44H,9,11-17,19H2,1-8H3/t20- 808.42 11803490 BXGC0013296 n.a C22H32O6 CMMSHXJIVVKGEQ-NADQPTSTSA-N COC(=O)/C/1=C\CC[C@@]2(C)O[C@@H]2CC/C(=C\[C@@H]2[C@@](CC1)(O2)C(C)C)/C(=O)OC InChI=1S/C22H32O6/c1-14(2)22-12-10-15(19(23)25-4)7-6-11-21(3)17(27-21)9-8-16(20(24)26-5)13-18(22)28-22/h7,13-14,17-18H,6,8-12H2,1-5H3/b15-7-,16-13+/t17-,18-,21-,22+/m1/s1 392.22 BXGC0013297 (aR,7R)-Dihydroisosubamol C17H18O4 OPBSKOXPQSRNGB-NSHDSACASA-N OC[C@@H]1CCc2c(c3c1cc(OC)c(c3)O)ccc(c2)O InChI=1S/C17H18O4/c1-21-17-8-14-11(9-18)3-2-10-6-12(19)4-5-13(10)15(14)7-16(17)20/h4-8,11,18-20H,2-3,9H2,1H3/t11-/m0/s1 (5R)-5-(hydroxymethyl)-3-methoxy-6,7-dihydro-5H-dibenzo[3,1-d:4',3'-f][7]annulene-2,9-diol 286.12 71620318 BXGC0013298 n.a C14H16O2 RSXVIHBKQWNVAY-VFNNOXKTSA-N CC#CC#CC#C/C=C/CC[C@@H](CCO)O InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h8-9,14-16H,10-13H2,1H3/b9-8+/t14-/m0/s1 216.12 BXGC0013299 n.a C21H34O3 BVQWLNLTCUTXBO-MIGBRYPXSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@](C=C)(O)C)C InChI=1S/C21H34O3/c1-7-19(3,23)14-11-16-15(2)9-10-17-20(16,4)12-8-13-21(17,5)18(22)24-6/h7,16-17,23H,1-2,8-14H2,3-6H3/t16-,17+,19+,20+,21+/m0/s1 334.25 BXGC0013300 5-(1-methoxyethyl)-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diol C19H22O3 QJSIPUGXYKUMHM-UHFFFAOYSA-N COC(c1c2c(CCc3c2ccc(c3C)O)cc(c1O)C)C InChI=1S/C19H22O3/c1-10-9-13-5-6-14-11(2)16(20)8-7-15(14)18(13)17(19(10)21)12(3)22-4/h7-9,12,20-21H,5-6H2,1-4H3 5-(1-methoxyethyl)-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diol 298.16 5319432 BXGC0013301 n.a C16H24O9 XQUFDDXBHJINGZ-UMWQONCDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2[C@@](C)(O)CC3)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O9/c1-16(22)3-2-8-7(4-17)6-23-14(10(8)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6,8-15,18-22H,2-3,5H2,1H3/t8?,9-,10?,11-,12+,13-,14+,15+,16+/m1/s1 (1S,7S)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde 360.14 10067054 BXGC0013302 4-PENTENAL C5H8O QUMSUJWRUHPEEJ-UHFFFAOYSA-N C=CCCC=O InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2 pent-4-enal 84.06 16418 BXGC0013303 OCIMENE C10H16 PMRMCTRIVCIICU-LQPGMRSMSA-N C=C/C(=C/C=C/C(C)C)/C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-9H,1H2,2-4H3/b7-6+,10-8+ (3E,5E)-3,7-dimethylocta-1,3,5-triene 136.13 6434062 BXGC0013304 4-Azaniumylbenzenesulfonate C6H7NO3S HVBSAKJJOYLTQU-UHFFFAOYSA-N Nc1ccc(cc1)S(=O)(=O)O InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) 4-azaniumylbenzenesulfonate 173.01 8479 50443531 CHEMBL1566888 BXGC0013305 Bicyclo[4.4.0]dec-5-ene, 1,5-dimethyl-3-hydroxy-8-(1-methylene-2-hydroxyethyl-1)- C15H24O2 BZCYMOOQNNLDTQ-UHFFFAOYSA-N OCC(=C)C1CCC2(C(=C(C)CC(C2)O)C1)C InChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h12-13,16-17H,2,4-9H2,1,3H3 6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-ol 236.18 535386 BXGC0013306 Beesioside O C37H58O10 WNDAONQOFISAOL-PFUKGYBLSA-N CC(=O)O[C@H]1[C@@H]2O[C@]3(CC[C@@](C2C2([C@]1(C)C1CCC4[C@@]5([C@@]1(CC2)C5)CC[C@@H](C4(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)(O3)C)C(O)(C)C InChI=1S/C37H58O10/c1-19(38)44-28-26-27(33(7)14-16-37(46-26,47-33)31(4,5)42)32(6)13-15-36-18-35(36)12-11-23(45-29-25(41)24(40)20(39)17-43-29)30(2,3)21(35)9-10-22(36)34(28,32)8/h20-29,39-42H,9-18H2,1-8H3/t20-,21?,22?,23+,24+,25-,26-,27?,28+,29+,32?,33+,34- 662.4 24893576 BXGC0013307 n.a C25H31NO10 KUYOOBCAZIUXQE-UESMOWKJSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCN(C2=O)[C@H](C(=O)O)Cc1ccccc1)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H31NO10/c1-2-14-15-8-9-26(17(23(32)33)10-13-6-4-3-5-7-13)22(31)16(15)12-34-24(14)36-25-21(30)20(29)19(28)18(11-27)35-25/h2-7,12,14-15,17-21,24-25,27-30H,1,8-11H2,(H,32,33)/t14-,15+,17+,18-,19-,20+,21-,24+,25-/m1/s1 505.19 BXGC0013308 alpha-caesalpin C24H32O8 MESLDFVKOWKXTR-CUFXUFNESA-N CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3c([C@@]2(C)O)cco3)[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CCC2=O)C InChI=1S/C24H32O8/c1-12(25)31-19-18-15(11-16-14(8-10-30-16)23(18,6)28)22(5)17(27)7-9-21(3,4)24(22,29)20(19)32-13(2)26/h8,10,15,18-20,28-29H,7,9,11H2,1-6H3/t15-,18-,19+,20-,22-,23+,24+/m0/s1 [(4aR,5S,6R,6aS,7S,11aS,11bR)-5-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate 448.21 21679154 CHEMBL252323 BXGC0013309 HODWUFMHAGVDJY-AATRIKPKSA-N C13H22O3 HODWUFMHAGVDJY-AATRIKPKSA-N CC(/C=C/C1=C(C)C(O)C(CC1(C)C)O)O InChI=1S/C13H22O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8,11-12,14-16H,7H2,1-4H3/b6-5+ 4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol 226.16 15628171 BXGC0013310 Artemisiaketon C10H16O UHZJRKGDIXMHFS-UHFFFAOYSA-N C=CC(C(=O)CC(=C)C)(C)C InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6H,1-2,7H2,3-5H3 2,5,5-trimethylhepta-1,6-dien-4-one 152.12 12308603 BXGC0013311 enniatin J1 C31H53N3O9 IEUFDXNGDNWAKU-MAKNZWJESA-N CC([C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)C(C)C)C(C)C)C)C)C(C)C)C InChI=1S/C31H53N3O9/c1-15(2)21-30(39)42-23(17(5)6)26(35)32(12)20(11)29(38)41-24(18(7)8)27(36)33(13)22(16(3)4)31(40)43-25(19(9)10)28(37)34(21)14/h15-25H,1-14H3/t20-,21-,22-,23+,24+,25+/m0/s1 (3S,6R,9S,12R,15S,18R)-3,4,10,16-tetramethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 611.38 11814110 CHEMBL455737 BXGC0013312 (6aR)-9,10-Dimethoxy-6aalpha,11aalpha-dihydro-6H-benzofuro[3,2-c][1]benzopyran-3,8-diol C17H16O6 CHQXHOMGCLNJIG-FZMZJTMJSA-N COc1c2O[C@@H]3[C@H](c2cc(c1OC)O)COc1c3ccc(c1)O InChI=1S/C17H16O6/c1-20-16-12(19)6-10-11-7-22-13-5-8(18)3-4-9(13)14(11)23-15(10)17(16)21-2/h3-6,11,14,18-19H,7H2,1-2H3/t11-,14-/m0/s1 (6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol 316.09 46918735 CHEMBL1215502 BXGC0013313 Daurichromenic acid C23H30O4 UYLFTJMQPWWDCW-MHWRWJLKSA-N C/C(=C\CCC1(C)C=Cc2c(O1)cc(c(c2O)C(=O)O)C)/CCC=C(C)C InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+ 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid 370.21 11291664 BXGC0013314 gibberellin A4 C19H24O5 RSQSQJNRHICNNH-WTVOOMFRSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)O)C(C)([C@H](CC1)O)C(=O)O3 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17?,18+,19-/m1/s1 332.16 443457 BXGC0013315 Leachianone A C26H30O6 YLTPWCZXKJSORQ-GYCJOSAFSA-N COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CC=C(C)C)c(cc2O)O InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,24+/m1/s1 (2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 438.2 44593449 50377946 CHEMBL453642 BXGC0013316 Holadysine C21H33NO LRUPHZKESQXHEJ-UHFFFAOYSA-N CCC1C(=O)CC2C1CCC1C2CC=C2C1(C)CCC(C2)NC InChI=1S/C21H33NO/c1-4-15-16-7-8-19-17(18(16)12-20(15)23)6-5-13-11-14(22-3)9-10-21(13,19)2/h5,14-19,22H,4,6-12H2,1-3H3 17-ethyl-10-methyl-3-(methylamino)-2,3,4,7,8,9,11,12,13,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one 315.26 5318063 BXGC0013317 Trifochalcanoloside I C22H26O10 LFHSZRTUBXHYFX-SYALNFSTSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)OC)[C@@H]2O[C@H]2[C@H](c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O10/c1-29-13-8-11(30-22-19(28)18(27)17(26)14(9-23)31-22)7-12(24)15(13)20-21(32-20)16(25)10-5-3-2-4-6-10/h2-8,14,16-28H,9H2,1H3/t14-,16+,17-,18+,19-,20+,21+,22-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(2S,3S)-3-[(S)-hydroxy(phenyl)methyl]oxiran-2-yl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 450.15 101026889 BXGC0013318 omubioside C26H36O14 NQAQCZORTDQVFT-LMYULTQQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(CCC(=O)O)ccc4c3C=CC(O4)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H36O14/c1-26(2)8-7-12-13(40-26)5-3-11(4-6-16(28)29)23(12)39-25-22(35)20(33)18(31)15(38-25)10-36-24-21(34)19(32)17(30)14(9-27)37-24/h3,5,7-8,14-15,17-22,24-25,27,30-35H,4,6,9-10H2,1-2H3,(H,28,29)/t14-,15-,17-,18-,19+,20+,21-,22-,24-,25+/m1/s1 572.21 56602471 CHEMBL1928406 BXGC0013319 farfaratin C23H34O5 CFUPNMDNSQIWBB-MTLBRCJSSA-N CC/C(=C/C(=O)O[C@H]1C[C@H](C(C)C)[C@@H]2[C@@H](C1=C)CC(=O)[C@@H]2C(OC(=O)C)C)/C InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15?,17-,18-,20+,22+,23-/m1/s1 [(1S,3aS,5S,7R,7aR)-1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate 390.24 6443977 BXGC0013320 3-Methylcyclotridecan-1-one C14H26O CVMWCRDXSQGRSJ-UHFFFAOYSA-N CC1CCCCCCCCCCC(=O)C1 InChI=1S/C14H26O/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)12-13/h13H,2-12H2,1H3 3-methylcyclotridecan-1-one 210.2 3017257 BXGC0013321 (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-10abeta-hydroxy-5-hydroxymethyl-8beta-(decanoyloxy)-9alpha-(tiglyloxy)-7,8-methano-3,3abeta,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene C35H52O7 NFCYJOSYKJZRIJ-UHNTWSMTSA-N CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@@H]1[C@H]3C=C(C1=O)C)O InChI=1S/C35H52O7/c1-8-10-11-12-13-14-15-16-28(37)42-35-30(33(35,6)7)27-19-24(20-36)18-25-26(17-22(4)29(25)38)34(27,40)23(5)31(35)41-32(39)21(3)9-2/h9,17,19,23,25-27,30-31,36,40H,8,10-16,18,20H2,1-7H3/b21-9+/t23-,25-,26-,27+,30-,31-,34+,35-/m1/s1 584.37 73351893 CHEMBL2375790 BXGC0013322 n.a C26H34O9S QTUQDUHMDWLQMG-OLRINKBESA-M CC(=O)O[C@H]1[C@H]2O[C@]32[C@]([C@H]1c1ccc(=O)oc1)(C)CC[C@H]1[C@H]3CC[C@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-] InChI=1S/C26H34O9S/c1-14(27)33-22-21(15-4-7-20(28)32-13-15)25(3)11-9-18-19(26(25)23(22)34-26)6-5-16-12-17(35-36(29,30)31)8-10-24(16,18)2/h4,7,13,16-19,21-23H,5-6,8-12H2,1-3H3,(H,29,30,31)/p-1/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 521.18 BXGC0013323 n.a C21H20O6 OTJMSWBNEUNNEW-AWEZNQCLSA-N COc1cc(O)cc2c1C(=O)[C@@H](CO2)c1cc(O)c2c(c1)C=CC(O2)(C)C InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3/t14-/m0/s1 368.13 BXGC0013324 hexadecanal C16H32O NIOYUNMRJMEDGI-QNLPYAOMSA-N CCCCCCCCCCCCCCCC(=O)[2H] InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3/i16D 1-deuteriohexadecan-1-one 240.25 10776503 BXGC0013325 n.a C38H58N2O8 MMNOSSIKVRRNRZ-YXTQZPCGSA-N CCCC[C@@H]1CCCC[C@H](C)[C@@H](OC(=N)O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)OC(=N)O)C)CCCC InChI=1S/C38H58N2O8/c1-5-7-15-25-17-11-9-13-23(3)36(48-38(40)46)28-21-31(43)34(32(44)22-28)26(16-8-6-2)18-12-10-14-24(4)35(47-37(39)45)27-19-29(41)33(25)30(42)20-27/h19-26,35-36,41-44H,5-18H2,1-4H3,(H2,39,45)(H2,40,46)/t23-,24-,25-,26+,35+,36+/m0/s1 670.42 BXGC0013326 Longistyline D C24H28O2 OKMVXSASFNVYOK-NTCAYCPXSA-N CC(=CCc1c(O)cc(c(c1/C=C/c1ccccc1)CC=C(C)C)O)C InChI=1S/C24H28O2/c1-17(2)10-13-21-20(15-12-19-8-6-5-7-9-19)22(14-11-18(3)4)24(26)16-23(21)25/h5-12,15-16,25-26H,13-14H2,1-4H3/b15-12+ 4,6-bis(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol 348.21 18546463 CHEMBL471086 BXGC0013327 procymidone C13H11Cl2NO2 QXJKBPAVAHBARF-BETUJISGSA-N O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)[C@@]2([C@@]1(C)C2)C InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3/t12-,13+ (1S,5R)-3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione 283.02 1549061 BXGC0013328 5 beta-hydroxyilicic acid C15H24O4 BWSMNSAZRMJSSZ-NMFUWQPSSA-N C=C([C@@H]1CC[C@@]2([C@@](C1)(O)[C@](C)(O)CCC2)C)C(=O)O InChI=1S/C15H24O4/c1-10(12(16)17)11-5-8-13(2)6-4-7-14(3,18)15(13,19)9-11/h11,18-19H,1,4-9H2,2-3H3,(H,16,17)/t11-,13-,14-,15-/m1/s1 2-[(2R,4aR,8R,8aR)-8,8a-dihydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid 268.17 10084402 CHEMBL452243 BXGC0013329 Abruquinone B C20H22O8 TZOHVRDKXUMVIU-UHFFFAOYSA-N COC1=C(OC)C(=O)C=C(C1=O)C1COc2c(C1)cc(c(c2OC)OC)OC InChI=1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3 2,3-dimethoxy-5-(6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione 390.13 44257521 BXGC0013330 6''-O-(3,4,5-Trihydroxybenzoyl)quercimeritrin C28H24O16 USBMLXYFQKQZDJ-JXOXKRRHSA-N O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O16/c29-12-2-1-9(3-13(12)30)26-24(38)22(36)19-14(31)6-11(7-17(19)43-26)42-28-25(39)23(37)21(35)18(44-28)8-41-27(40)10-4-15(32)20(34)16(33)5-10/h1-7,18,21,23,25,28-35,37-39H,8H2/t18-,21-,23+,25-,28-/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 616.11 100968215 BXGC0013331 n.a C15H26O3 HMTVXYYWICMXMY-NSFSPRKNSA-N CC1C[C@H](C2[C@@H]1C[C@H]1C(C[C@]2(C)OC1(C)C)O)O InChI=1S/C15H26O3/c1-8-5-11(16)13-9(8)6-10-12(17)7-15(13,4)18-14(10,2)3/h8-13,16-17H,5-7H2,1-4H3/t8?,9-,10+,11-,12?,13?,15+/m1/s1 254.19 6325467 BXGC0013332 3beta-[[6-O-[3-(3,5-Dimethoxy-4-hydroxyphenyl)propenoyl]-beta-D-glucopyranosyl]oxy]-14-hydroxy-5alpha-card-20(22)-enolide C40H54O13 UMPSALOXRRADAP-JCBIKUBLSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1O)OC InChI=1S/C40H54O13/c1-38-12-9-24(18-23(38)6-7-27-26(38)10-13-39(2)25(11-14-40(27,39)47)22-17-32(42)50-19-22)52-37-36(46)35(45)34(44)30(53-37)20-51-31(41)8-5-21-15-28(48-3)33(43)29(16-21)49-4/h5,8,15-17,23-27,30,34-37,43-47H,6-7,9-14,18-20H2,1-4H3/b8-5+/t2 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl) 742.36 101676218 BXGC0013333 Kollolide C acetate C22H26O7 KFOAFRGWCVUHFY-XPIXLHGCSA-N CC(=O)O[C@H]1[C@@H](CCC2=C[C@H]([C@H](C(=O)/C(=C(\C1=O)/C)/O)C(=C)C)OC2=O)C(=C)C InChI=1S/C22H26O7/c1-10(2)15-8-7-14-9-16(29-22(14)27)17(11(3)4)20(26)18(24)12(5)19(25)21(15)28-13(6)23/h9,15-17,21,24H,1,3,7-8H2,2,4-6H3/b18-12+/t15-,16+,17+,21-/m0/s1 [(1R,2R,4E,7S,8S)-4-hydroxy-5-methyl-3,6,12-trioxo-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[9.2.1]tetradeca-4,11(14)-dien-7-yl] acetate 402.17 11704081 BXGC0013334 Novacine C24H28N2O5 POLBLONFVZXVPI-SVFVWZOVSA-N COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN(C)CC2=CCO[C@H]([C@@H]3[C@H]2CC4=O)CC1=O InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3/t14-,19-,22-,23-,24+/m0/s1 424.2 12314414 CHEMBL2164627 BXGC0013335 n.a C27H32O14 FCCYXTAFESYJMC-GIPPTINQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](CC4=O)c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O14/c1-10-20(32)23(35)25(41-26-24(36)22(34)21(33)18(9-28)40-26)27(37-10)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16+,18-,20-,21-,22+,23+,24-,25-,26+,27+/m1/s1 580.18 BXGC0013336 4,7(11)-Selinadiene C15H24 CRIKCAXISSWYRQ-OAHLLOKOSA-N CC1=C2CC(=C(C)C)CC[C@]2(CCC1)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-10H2,1-4H3/t15-/m1/s1 (8aR)-4,8a-dimethyl-6-propan-2-ylidene-1,2,3,5,7,8-hexahydronaphthalene 204.19 23425324 BXGC0013337 2alpha,4beta-Diacetoxy-3beta,11alpha,14beta-trihydroxy-12-oxo-20,21,22,23-tetradehydro-5alpha-bufanolide C28H36O10 VUCZVMLURMJYHT-ZBCYOUQISA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)C(=O)[C@@H](O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](OC(=O)C)[C@@H]([C@@H]2OC(=O)C)O)O InChI=1S/C28H36O10/c1-13(29)37-19-11-26(3)18(24(22(19)32)38-14(2)30)7-6-17-21(26)23(33)25(34)27(4)16(9-10-28(17,27)35)15-5-8-20(31)36-12-15/h5,8,12,16-19,21-24,32-33,35H,6-7,9-11H2,1-4H3/t16-,17-,18+,19-,21-,22+,23+,24-,26+,27+,28+/m1/s1 [(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-4-acetyloxy-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate 532.23 21579659 BXGC0013338 4'-Hydroxy-3,5,6,7,3'-pentamethoxyflavone C20H20O8 POJXBGDWJHNLOI-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)OC)O)c(c(=O)c2c(c1OC)OC)OC InChI=1S/C20H20O8/c1-23-12-8-10(6-7-11(12)21)17-20(27-5)16(22)15-13(28-17)9-14(24-2)18(25-3)19(15)26-4/h6-9,21H,1-5H3 2-(4-hydroxy-3-methoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one 388.12 14376231 BXGC0013339 Aucubin C15H24O9 SXPWHBXTTWFWMH-BIRDSZKRSA-N OC[C@H]1OC(OC2OC=CC3C2C(CO)CC3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-2,6-21H,3-5H2/t6?,7?,8?,9-,10?,11-,12+,13-,14?,15?/m1/s1 (3R,4S,5S,6R)-2-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 348.14 45358109 BXGC0013340 Taxinine J C39H48O12 LNTSYHPESCVWKP-LROHLAKZSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](CC([C@H]2OC(=O)C)C1(C)C)OC(=O)C)C InChI=1S/C39H48O12/c1-20-29(46-22(3)40)18-28-35(48-24(5)42)34-21(2)30(51-32(45)17-16-27-14-12-11-13-15-27)19-31(47-23(4)41)39(34,10)37(50-26(7)44)36(49-25(6)43)33(20)38(28,8)9/h11-17,28-31,34-37H,2,18-19H2,1,3-10H3/b17-16+/t28?,29-,30-,31-,34-,35+,36+,37- 708.31 5321707 BXGC0013341 (?)-6'-Hydroxyyatein C22H24O8 LDENFUOBLMHVHK-LSDHHAIUSA-N COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc3OCOc3cc2O)cc(c1OC)OC InChI=1S/C22H24O8/c1-25-19-5-12(6-20(26-2)21(19)27-3)4-15-14(10-28-22(15)24)7-13-8-17-18(9-16(13)23)30-11-29-17/h5-6,8-9,14-15,23H,4,7,10-11H2,1-3H3/t14-,15+/m0/s1 (3R,4R)-4-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 416.15 10093337 BXGC0013342 (+)-Dehydrodiconiferyl Alcohol C20H22O6 KUSXBOZNRPQEON-LNFBDUAVSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 358.14 11824478 CHEMBL406378 BXGC0013343 arginine C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-P OC(=O)[C@H](CCCNC(=[NH2+])N)[NH3+] InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1 [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium 176.13 444360 BXGC0013344 9-beta-d-arabinofuranosylade-nine C10H13N5O4 OIRDTQYFTABQOQ-XJCFNFQFSA-N OC[C@H]1O[C@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7+,10-/m1/s1 (2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 267.1 12358320 CHEMBL2051971 BXGC0013345 n.a C23H32O6 GWQSYRUODDDVOT-DBKNHBKHSA-N C[C@@H](C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O)O InChI=1S/C23H32O6/c1-15(24)9-6-5-7-10-18(25)29-17-13-16-14-28-20(26)23(16,27)22(4)12-8-11-21(2,3)19(17)22/h5-7,10,13,15,17,19,24,27H,8-9,11-12,14H2,1-4H3/b6-5+,10-7+/t15-,17+,19-,22-,23-/m0/s1 [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,7S)-7-hydroxyocta-2,4-dienoate 404.22 51693297 BXGC0013346 isoadenolin C C21H30O7 YJQFQYKJRHXIQA-IMUWAXJVSA-N COC[C@@H]1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@H]2O[C@@H]1[C@@]23[C@@H](O)CCC([C@H]2[C@@H]([C@@]4(O)O1)O)(C)C InChI=1S/C21H30O7/c1-18(2)7-6-12(22)19-11-5-4-9-10(8-26-3)14(23)20(11)16(9)27-17(19)28-21(20,25)15(24)13(18)19/h9-13,15-17,22,24-25H,4-8H2,1-3H3/t9-,10+,11-,12-,13+,15-,16-,17-,19-,20-,21+/m0/s1 394.2 56683361 CHEMBL1802168 BXGC0013347 n.a C29H36O12 GMAMWSYYSPPHAF-ULKXUFNCSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)[C@@H]4[C@@H](C[C@H]3C(O2)(C)C)O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@]6([C@@](C5=O)(C)O)O)C InChI=1S/C29H36O12/c1-11-17-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-13(23(2,3)38-14(27)9-15(31)39-27)8-12(30)16(26)18(32)29(21,40-17)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12+,13-,14+,16-,17+,19-,21+,24-,25-,26-,27+,28-,29 576.22 BXGC0013348 Aplysiol D C30H51BrO6 LNPHICKKKGHENP-HPEILCDZSA-N Br[C@@H]1CC[C@@](OC1(C)C)(C)[C@H]1CC[C@]2([C@H](O1)CC[C@@H](O2)[C@]1(C)CC[C@H](O1)[C@@](C/C=C/C(O)(C)C)(O)C)C InChI=1S/C30H51BrO6/c1-25(2,32)15-9-16-27(5,33)21-13-18-29(7,35-21)24-11-10-22-28(6,36-24)19-14-23(34-22)30(8)17-12-20(31)26(3,4)37-30/h9,15,20-24,32-33H,10-14,16-19H2,1-8H3/b15-9+/t20-,21+,22-,23-,24-,27-,28+,29+,30+/m1/s1 (E,6R)-6-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol 586.29 46703589 BXGC0013349 2-(Hydroxymethyl)-5-(beta-D-glucopyranosyloxy)-6-[(1R,2E,4E)-1,7-dihydroxy-2,4-heptadienyl]benzo[b]thiophene-7-carboxylic acid gamma-lactone C23H26O10S OGXKMFMUKVXAKQ-DQIHRKPOSA-N OCC/C=C/C=C/[C@H]1OC(=O)c2c1c(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)cc1c2sc(c1)CO InChI=1S/C23H26O10S/c24-6-4-2-1-3-5-13-16-14(32-23-20(29)19(28)18(27)15(10-26)33-23)8-11-7-12(9-25)34-21(11)17(16)22(30)31-13/h1-3,5,7-8,13,15,18-20,23-29H,4,6,9-10H2/b2-1+,5-3+/t13-,15-,18-,19+,20-,23-/m1/s1 (6R)-6-[(1E,3E)-6-hydroxyhexa-1,3-dienyl]-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6H-thieno[3,2-g][2]benzofuran-8-one 494.12 101051392 BXGC0013350 Icariside E7 C29H38O13 WPFUJZSUCOTGBP-IARMRDIWSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)C2OCC3C2COC3c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O13/c1-34-17-6-13(7-18(35-2)27(17)38-5)25-15-11-40-26(16(15)12-39-25)14-8-19(36-3)28(20(9-14)37-4)42-29-24(33)23(32)22(31)21(10-30)41-29/h6-9,15-16,21-26,29-33H,10-12H2,1-5H3/t15?,16?,21-,22-,23+,24-,25?,26?,29+/m1/s1 (2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 594.23 5318405 BXGC0013351 6-O-arabinopyranosylglucopyranoside C19H25NO10 YYYCJNDALLBNEG-YQCIQBACSA-N N#C[C@@H](c1ccccc1)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1 (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile 427.15 6451290 BXGC0013352 rhinacanthin-D C23H20O7 OBJIGRUMXMZJRX-UHFFFAOYSA-N O=C1C(=C(O)c2c(C1=O)cccc2)CC(COC(=O)c1ccc2c(c1)OCO2)(C)C InChI=1S/C23H20O7/c1-23(2,11-28-22(27)13-7-8-17-18(9-13)30-12-29-17)10-16-19(24)14-5-3-4-6-15(14)20(25)21(16)26/h3-9,24H,10-12H2,1-2H3 [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,3-benzodioxole-5-carboxylate 408.12 465430 BXGC0013353 n.a C32H32N2O9 RIXNFSOJXQSBJT-SVBXLRLBSA-N COc1cc(ccc1OC)[C@@H]1[C@@H]([C@H]([C@@H]1C(=O)N1CCC=CC1=O)c1cc(OC)c2c(c1)OCO2)C(=O)N1CCC=CC1=O InChI=1S/C32H32N2O9/c1-39-20-11-10-18(14-21(20)40-2)26-28(31(37)33-12-6-4-8-24(33)35)27(29(26)32(38)34-13-7-5-9-25(34)36)19-15-22(41-3)30-23(16-19)42-17-43-30/h4-5,8-11,14-16,26-29H,6-7,12-13,17H2,1-3H3/t26-,27-,28+,29- 588.21 BXGC0013354 calarene C15H24 MBIPADCEHSKJDQ-PBOSXPJTSA-N C[C@@H]1CCC=C2[C@@]1(C)[C@H]1[C@H](C1(C)C)CC2 InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12-,13+,15+/m1/s1 (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene 204.19 15560278 BXGC0013355 n.a C24H20O11 NNPSODHWEGYGOP-XQKZCQIMSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2c2c(O)ccc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H20O11/c25-9-16-20(29)21(30)22(31)24(34-16)33-15-8-14-11(3-6-17(27)32-14)7-12(15)19-13(26)4-1-10-2-5-18(28)35-23(10)19/h1-8,16,20-22,24-26,29-31H,9H2/t16-,20-,21+,22-,24-/m1/s1 7-hydroxy-8-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]chromen-2-one 484.1 56955042 BXGC0013356 n.a C17H26O11 AAZJIDQNEUWCEO-FOWLYOOKSA-N OC[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H26O11/c1-25-8-3-7(4-9(26-2)13(8)21)12(20)10(5-18)27-17-16(24)15(23)14(22)11(6-19)28-17/h3-4,10-12,14-24H,5-6H2,1-2H3/t10-,11+,12-,14+,15-,16+,17+/m0/s1 (2R,3R,4S,5S,6R)-2-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 406.15 44577288 CHEMBL466928 BXGC0013357 n.a C15H18N2O2 ZDZYRRWSDFKCRU-KBPBESRZSA-N OC1=NCN2[C@H](C1)C[C@@H](OC2)C=Cc1ccccc1 InChI=1S/C15H18N2O2/c18-15-9-13-8-14(19-11-17(13)10-16-15)7-6-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,16,18)/t13-,14-/m0/s1 258.14 BXGC0013358 n.a C35H35NO14 PAQGTRMFWIXOKL-KSIMLUOHSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1cc2c([nH]1)cccc2 InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)23-11-18-3-1-2-4-22(18)36-23)33(49-27)47-20-8-5-17(6-9-20)25-13-24(39)21-10-7-19(38)12-26(21)48-25/h1-12,25,27-31,33-34,36-38,40-42,44H,13-16H2/t25-,27+,28+,29-,30+,31-,33 693.21 BXGC0013359 (Z)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid C9H8O4 QAIPRVGONGVQAS-RQOWECAXSA-N OC(=O)/C=C\c1ccc(c(c1)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid 180.04 1549111 CHEMBL1320034 BXGC0013360 n.a C36H57NO4 OJZXEJKHGDAIFL-QJBGTNDGSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)C[C@H]1OC1(C)C InChI=1S/C36H57NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(38)40-27-31(35(2,3)39)30-26-37-32-24-28(22-23-29(30)32)25-33-36(4,5)41-33/h13-14,22-24,26,31,33,37,39H,6-12,15-21,25,27H2,1-5H3/b14-13-/t31-,33-/m1/s1 567.43 BXGC0013361 n.a C16H10O14S2 SQSVUJRWTMIUGY-UHFFFAOYSA-L COc1c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OS(=O)(=O)[O-])OC)OS(=O)(=O)[O-] InChI=1S/C16H10O14S2/c1-25-11-7(29-31(19,20)21)3-5-9-10-6(15(17)27-13(9)11)4-8(30-32(22,23)24)12(26-2)14(10)28-16(5)18/h3-4H,1-2H3,(H,19,20,21)(H,22,23,24)/p-2 487.94 BXGC0013362 Escin Ib C55H86O24 AXNVHPCVMSNXNP-OXPBSUTMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([ InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(6 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3, 1130.55 6476031 CHEMBL505939 BXGC0013363 Kushenol K C26H32O8 YWHHRFNOJTVNBI-LBEFLKDASA-N COc1cc(O)c(c2c1C(=O)[C@@H](O)[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14-,23-,25-/m1/s1 (2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one 472.21 44428630 CHEMBL388661 BXGC0013364 n.a C16H18O3 XEEVCZPUHQFUAH-VHSXEESVSA-N COc1cccc2c1c(O)c1c(c2)C[C@@H](O[C@@H]1C)C InChI=1S/C16H18O3/c1-9-7-12-8-11-5-4-6-13(18-3)15(11)16(17)14(12)10(2)19-9/h4-6,8-10,17H,7H2,1-3H3/t9-,10+/m0/s1 258.13 BXGC0013365 n.a C20H22O4 HCZKOYIAXQIACP-TYWUSVEKSA-N CC1=C[C@@]23[C@H]4[C@@H](C1)OC(=O)[C@]14[C@](O3)(C(=O)C(=C2)C)[C@H](CC1)C(=C)C InChI=1S/C20H22O4/c1-10(2)13-5-6-19-15-14(23-17(19)22)7-11(3)8-18(15)9-12(4)16(21)20(13,19)24-18/h8-9,13-15H,1,5-7H2,2-4H3/t13-,14-,15-,18+,19+,20-/m1/s1 326.15 BXGC0013366 n.a C25H28O5 SNJAWBNQVIXVSK-RMUZRLKBSA-N CC(=CCC[C@@]1(C)Oc2ccc(c(c2C[C@H]1O)O)C(=O)/C=C/c1ccc(cc1)O)C InChI=1S/C25H28O5/c1-16(2)5-4-14-25(3)23(28)15-20-22(30-25)13-11-19(24(20)29)21(27)12-8-17-6-9-18(26)10-7-17/h5-13,23,26,28-29H,4,14-15H2,1-3H3/b12-8+/t23-,25-/m1/s1 408.19 BXGC0013367 1,10-seco-Aromadendran-1,10-dione C15H24O2 ZIRTVHDRHVNBGO-QIRAZROLSA-N CC(=O)CC[C@@H]1[C@@H](C1(C)C)[C@H]1[C@H](C)CCC1=O InChI=1S/C15H24O2/c1-9-5-8-12(17)13(9)14-11(15(14,3)4)7-6-10(2)16/h9,11,13-14H,5-8H2,1-4H3/t9-,11-,13+,14-/m1/s1 (2R,3R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-3-methylcyclopentan-1-one 236.18 91747363 BXGC0013368 kallolide A C20H24O4 FUKVJHCKIJOHPW-RANZSIQMSA-N CC(=C)[C@@H]1[C@@H]2OC(=O)C(=C2)CC[C@H]([C@@H](c2oc1cc2C)O)C(=C)C InChI=1S/C20H24O4/c1-10(2)14-7-6-13-9-16(24-20(13)22)17(11(3)4)15-8-12(5)19(23-15)18(14)21/h8-9,14,16-18,21H,1,3,6-7H2,2,4-5H3/t14-,16+,17-,18-/m0/s1 328.17 394352 CHEMBL480278 BXGC0013369 LITSEAHUMULANE B C15H24O2 SSWUIXHLQYARRL-ULOCGOKBSA-N C[C@H]1CCC(=O)C(=C)CC[C@H](C(/C=C/1)(C)C)O InChI=1S/C15H24O2/c1-11-5-7-13(16)12(2)6-8-14(17)15(3,4)10-9-11/h9-11,14,17H,2,5-8H2,1,3-4H3/b10-9+/t11-,14+/m0/s1 (4S,5E,8R)-8-hydroxy-4,7,7-trimethyl-11-methylidenecycloundec-5-en-1-one 236.18 10988275 CHEMBL512755 BXGC0013370 (2S)-5,7,2'-trihydroxyflavanone C15H12O5 LSLXUDALHVEMQB-ZDUSSCGKSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1O InChI=1S/C15H12O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-6,13,16-18H,7H2/t13-/m0/s1 (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one 272.07 13889010 CHEMBL1083820 BXGC0013371 Methyl (Z)-ferulate C11H12O4 AUJXJFHANFIVKH-XQRVVYSFSA-N COC(=O)/C=C\c1ccc(c(c1)OC)O InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4- methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 208.07 10176654 CHEMBL2287145 BXGC0013372 n.a C48H67N7O10 YXJRHCIFMDKNHR-TYIWICGSSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CC(C)C)CC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(cc2)O)N=C(O)[C@@H](N=C([C@H](N=C([C@@H]2N(C(=O)[C@@H](N=C1O)C)CCC2)O)[C@H](O)C)O)Cc1ccccc1)C InChI=1S/C48H67N7O10/c1-7-28(4)40-45(62)49-29(5)47(64)55-22-12-16-38(55)44(61)53-41(30(6)56)46(63)50-35(24-31-13-9-8-10-14-31)43(60)51-36(25-32-17-19-34(57)20-18-32)48(65)54-21-11-15-37(54)39(58)26-33(23-27(2)3)42(59)52-40/h8-10,13-14,17-20,27-30,33,35-38 901.49 BXGC0013373 (E)-2-(4,5-Dihydroxy-2-{3-[(4-Hydroxyphenethyl)Amino]-3-Oxopropyl}Phenyl)-3-(4-Hydroxy-3,5-Dimethoxyphenyl)-N-(4-Hydroxyphenethyl)Acrylamide C36H38N2O9 VASQGZWVOIBRRE-STBIYBPSSA-N COc1cc(/C=C(\c2cc(O)c(cc2CCC(=NCCc2ccc(cc2)O)O)O)/C(=NCCc2ccc(cc2)O)O)cc(c1O)OC InChI=1S/C36H38N2O9/c1-46-32-18-24(19-33(47-2)35(32)44)17-29(36(45)38-16-14-23-5-10-27(40)11-6-23)28-21-31(42)30(41)20-25(28)7-12-34(43)37-15-13-22-3-8-26(39)9-4-22/h3-6,8-11,17-21,39-42,44H,7,12-16H2,1-2H3,(H,37,43)(H,38,45)/b29-17+ (E)-2-[4,5-dihydroxy-2-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]phenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 642.26 71524307 CHEMBL2337120 BXGC0013374 Desbenzoylalbiflorin C16H24O10 LTXNSYGCFNCQRW-DKCIEBLWSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(CO)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-13-4-15(22)7-2-16(13,14(7,5-18)12(25-13)26-15)24-11-10(21)9(20)8(19)6(3-17)23-11/h6-12,17-22H,2-5H2,1H3/t6-,7-,8-,9+,10-,11+,12-,13+,14+,15-,16+/m1/s1 376.14 71452333 CHEMBL2205288 BXGC0013375 n.a C20H34O3 QMPZNDBIBKPBLS-UQZPWQSVSA-N OC[C@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)[C@@H](O)CCC1(C)C)O InChI=1S/C20H34O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1 322.25 BXGC0013376 alpha-(hydroxymethyl)serine C4H9NO4 ZRPDXDBGEYHEBJ-UHFFFAOYSA-N OCC(C(=O)O)(CO)N InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9) 2-azaniumyl-3-hydroxy-2-(hydroxymethyl)propanoate 135.05 439893 50444848 CHEMBL3099359 BXGC0013377 Pipnoohine C24H43NO OQYWYNYZGPSILS-KVFRDMGPSA-N CCCCC/C=C\CCCCCC/C=C/C=C/C(=NCCCC(C)C)O InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23(2)3/h8-9,16-18,21,23H,4-7,10-15,19-20,22H2,1-3H3,(H,25,26)/b9-8-,17-16+,21-18+ (2E,4E,12Z)-N-(4-methylpentyl)octadeca-2,4,12-trienamide 361.33 11222182 BXGC0013378 ISOBONDUCELLIN C17H14O4 DLQSYZMPSWHYMW-WQLSENKSSA-N COc1ccc(cc1)/C=C\1/COc2c(C1=O)ccc(c2)O InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8- (3Z)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one 282.09 10423880 CHEMBL1253830 BXGC0013379 3,4,5,3'-Tetrahydroxybenzophenone C13H10O5 BGRHXPHEMQYXJP-UHFFFAOYSA-N Oc1cccc(c1)C(=O)c1cc(O)c(c(c1)O)O InChI=1S/C13H10O5/c14-9-3-1-2-7(4-9)12(17)8-5-10(15)13(18)11(16)6-8/h1-6,14-16,18H (3-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone 246.05 52948815 50327908 CHEMBL1256379 BXGC0013380 (25R)-3beta-Hydroxy-23-oxolanosta-9(11),16-diene-26-oic acid methyl ester C31H48O4 QIMIUNGNQNMMLJ-XUSZUQHOSA-N COC(=O)[C@@H](CC(=O)C[C@H](C1=CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20-,24-,25+,26+,29-,30-,31+/m1/s1 methyl (2R,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate 484.36 44559201 CHEMBL513879 BXGC0013381 n.a C23H28O10 CAHDEOGSDDFSTK-UEFJILAKSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2CC[C@@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O10/c1-29-12-8-16-13(4-6-15(31-16)11-3-5-14(25)18(7-11)30-2)17(9-12)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,15,19-28H,4,6,10H2,1-2H3/t15-,19-,20-,21+,22-,23-/m1/s1 464.17 BXGC0013382 4-Decene C10H20 SOVOPSCRHKEUNJ-UHFFFAOYSA-N CCCCCC=CCCC InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h7,9H,3-6,8,10H2,1-2H3 dec-4-ene 140.16 88039 BXGC0013383 2-(Bromomethyl)pyrazine C5H5BrN2 VNMORBLLLTZLLT-UHFFFAOYSA-N BrCc1cnccn1 InChI=1S/C5H5BrN2/c6-3-5-4-7-1-2-8-5/h1-2,4H,3H2 2-(bromomethyl)pyrazine 171.96 12752238 BXGC0013384 n.a C20H26O6 KXARZMGWVGLTJB-RRTUYPMLSA-N CC(CC(=O)O[C@H]1CC(=C2[C@]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)(O)C(=CC2=O)C)C)C InChI=1S/C20H26O6/c1-9(2)6-15(22)25-14-7-10(3)17-13(21)8-11(4)20(17,24)18-16(14)12(5)19(23)26-18/h8-9,12,14,16,18,24H,6-7H2,1-5H3/t12-,14-,16+,18-,20+/m0/s1 362.17 BXGC0013385 n.a C23H29NO10 FNYPZWBJPFEVFN-BOGWJICJSA-N OCC[n+]1cccc(c1)C=C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/t14-,15+,17-,18-,19+,20-,22+,23+/m1/s1 479.18 BXGC0013386 24-Methylenecycloartanone C31H50O AEAWOMODYBIREN-IPTHFFCUSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,28-,29+,30-,31+/m1/s1 438.39 14635659 CHEMBL376835 BXGC0013387 Calliterpenone monoacetate C22H34O4 PTVDSZPMJVQUCE-XGZQQVNTSA-N CC(=O)OC[C@]1(O)C[C@@]23C[C@@H]1CC[C@H]3[C@]1(C(CC2)C(C)(C)C(=O)CC1)C InChI=1S/C22H34O4/c1-14(23)26-13-22(25)12-21-10-7-16-19(2,3)18(24)8-9-20(16,4)17(21)6-5-15(22)11-21/h15-17,25H,5-13H2,1-4H3/t15-,16?,17-,20+,21-,22+/m0/s1 362.25 10546612 BXGC0013388 n.a C24H40O4 YDTXZIZBGGRDRX-YATZXNTPSA-N CCOC(C/C(=C\C[C@H]1C(=C)[C@@H](O)C[C@H]2[C@]1(C)CCCC2(C)C)/C=O)OCC InChI=1S/C24H40O4/c1-7-27-22(28-8-2)14-18(16-25)10-11-19-17(3)20(26)15-21-23(4,5)12-9-13-24(19,21)6/h10,16,19-22,26H,3,7-9,11-15H2,1-2,4-6H3/b18-10+/t19-,20-,21+,24+/m0/s1 392.29 BXGC0013389 Mulberrofuran S C34H24O9 MINVTMPFZNRNNP-FZCBKRAZSA-N Oc1ccc(c(c1)O)C1=C2C(=C[C@@]3([C@H]([C@H]2c2ccc(cc2O3)O)O)C)c2c(O1)cc(cc2O)c1oc2c(c1)ccc(c2)O InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3/t31-,33-,34+/m0/s1 576.14 101421537 BXGC0013390 Muricatetrocin A C35H64O7 YPSCFXUHUJPNHJ-HSHIBWKVSA-N CCCCCCCCCCCCC(C(CCC(C1CCC(O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30?,31?,32?,33?,34?/m0/s1 (2S)-4-[(2R)-2-hydroxy-9-[5-(1,4,5-trihydroxyheptadecyl)oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one 596.47 44560014 CHEMBL450107 BXGC0013391 Methyl 8B-O-Methyl-4'-Demethoxy-3',4'-Methylenedioxyrocaglate C29H28O9 LRAANIDQMLMHFL-IDAMAFBJSA-N COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1O)(OC)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2 InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1 methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 520.17 71658233 CHEMBL2332222 BXGC0013392 6-Methoxygeniposidic acid C17H24O11 UGWIKFJKKFUZBT-XMSKVFGSSA-N COC1C=C(C2C1C(=COC2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O)CO InChI=1S/C17H24O11/c1-25-8-2-6(3-18)10-11(8)7(15(23)24)5-26-16(10)28-17-14(22)13(21)12(20)9(4-19)27-17/h2,5,8-14,16-22H,3-4H2,1H3,(H,23,24)/t8?,9-,10?,11?,12-,13+,14-,16?,17+/m1/s1 7-(hydroxymethyl)-5-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 404.13 6325623 BXGC0013393 Staminol A C40H46O13 DMMVJHQAIBQUJU-JZDFYCIQSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)C)[C@H](C([C@@H]3C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)OC(=O)C)(C)C)OC(=O)C InChI=1S/C40H46O13/c1-9-26-29(52-34(44)24-16-12-10-13-17-24)31-38(7)27(20-28(49-21(2)41)40(31,48)36(46)39(26,8)47)37(5,6)32(51-23(4)43)30(50-22(3)42)33(38)53-35(45)25-18-14-11-15-19-25/h9-19,26-33,47-48H,1,20H2,2-8H3/t26-,27-,28+,29+,30-,31+,32+,33-,38-,3 [(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-3-ethenyl-2,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 734.29 10628761 BXGC0013394 n.a C18H22O7 ITQBZHNRENAQGD-RHSMWYFYSA-N COc1cc(O)cc(c1)[C@H]([C@@H](c1cc(OC)c(c(c1)OC)O)CO)O InChI=1S/C18H22O7/c1-23-13-5-11(4-12(20)8-13)17(21)14(9-19)10-6-15(24-2)18(22)16(7-10)25-3/h4-8,14,17,19-22H,9H2,1-3H3/t14-,17-/m1/s1 350.14 BXGC0013395 beta-D-Glucopyranose 2,6-bis(3,4,5-trihydroxybenzoate) C20H20O14 BEBILMUEQSTMNU-WRMYNCHHSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)16(28)17(20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17-,20-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 484.09 14034262 BXGC0013396 Geissoschizine methyl ether C22H26N2O3 VAMJZLUOKJRHOW-DLTYQINTSA-N CO/C=C(\[C@H]1C[C@@H]2N(C/C/1=C\C)CCc1c2[nH]c2c1cccc2)/C(=O)OC InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13,17,20,23H,9-12H2,1-3H3/b14-4+,18-13+/t17-,20-/m0/s1 methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 366.19 10021817 BXGC0013397 (1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene C20H30O2 BGCBFCPMURPDPJ-DKMZEYLLSA-N C/C/1=C\C[C@@]2(C)C(=O)C[C@@H]([C@@H]2CC[C@]2([C@H](CC1)O2)C)C(=C)C InChI=1S/C20H30O2/c1-13(2)15-12-17(21)19(4)10-8-14(3)6-7-18-20(5,22-18)11-9-16(15)19/h8,15-16,18H,1,6-7,9-12H2,2-5H3/b14-8+/t15-,16+,18+,19-,20+/m1/s1 302.22 51040055 CHEMBL1689080 BXGC0013398 Mehirugin B C20H24O5 KRHKMQZMQZFVBI-HKSHSXCXSA-N C/C=C(/C(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C)\C InChI=1S/C20H24O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,12,14,16-18H,8H2,1-5H3/b9-6+/t12-,14-,16-,17+,18+/m0/s1 [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 344.16 66553496 CHEMBL2087217 BXGC0013399 3,6,6-trimethylcyclohepta-2,4-dienone C10H14O ZANCPCGYQSRSLK-UHFFFAOYSA-N O=C1C=C(C)C=CC(C1)(C)C InChI=1S/C10H14O/c1-8-4-5-10(2,3)7-9(11)6-8/h4-6H,7H2,1-3H3 3,6,6-trimethylcyclohepta-2,4-dien-1-one 150.1 14314225 BXGC0013400 Isofouquierone C30H50O3 RSNKEASCSNCXKI-FGDOMUFVSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@](C/C=C/C(O)(C)C)(O)C)C)C InChI=1S/C30H50O3/c1-25(2,32)15-9-16-30(8,33)21-12-18-28(6)20(21)10-11-23-27(5)17-14-24(31)26(3,4)22(27)13-19-29(23,28)7/h9,15,20-23,32-33H,10-14,16-19H2,1-8H3/b15-9+/t20-,21+,22+,23-,27+,28-,29-,30+/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 458.38 101281214 BXGC0013401 Sapintoxin C C30H37NO7 KESIQXYRXFIECZ-JGLDMBJASA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@@H]3[C@@H](C(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)C)O)C InChI=1S/C30H37NO7/c1-14-12-19-22(23(14)33)24(34)15(2)13-20-25-28(5,6)30(25,38-17(4)32)26(16(3)29(19,20)36)37-27(35)18-10-8-9-11-21(18)31-7/h8-13,16,19-20,22,24-26,31,34,36H,1-7H3/t16-,19-,20+,22-,24-,25-,26-,29+,30-/m1/s1 523.26 11734084 CHEMBL496712 BXGC0013402 n.a C27H42O5 NBEQHHTVOOYUFN-OHXIHUKSSA-N CC(CC[C@@H]([C@@]([C@@H]1CC[C@H]2[C@]1(C)CC[C@H]1C2=CC(=O)C2=C[C@@H]([C@H](C[C@]12C)O)O)(O)C)O)C InChI=1S/C27H42O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h12-13,15,17-18,21-24,29-32H,6-11,14H2,1-5H3/t17-,18+,21+,22+,23-,24+,25+,26-,27-/m1/s1 446.3 BXGC0013403 (1aS)-1abeta,2,3,4,5,7b-Hexahydro-3,3,5,7bbeta-tetramethyl-5alpha,6alpha-dihydroxy-1H-cycloprop[e]azulen-7(6H)-one C15H22O3 KTKIBPTZPFNWGI-MKSSDUHQSA-N O=C1[C@@H](O)[C@@](C2=C1[C@]1(C)C[C@@H]1CC(C2)(C)C)(C)O InChI=1S/C15H22O3/c1-13(2)5-8-6-14(8,3)10-9(7-13)15(4,18)12(17)11(10)16/h8,12,17-18H,5-7H2,1-4H3/t8-,12+,14+,15-/m0/s1 (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one 250.16 15139400 CHEMBL516104 BXGC0013404 isoderrone C20H16O5 WTNXJYOYGPGIJK-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3 3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxychromen-4-one 336.1 14237660 CHEMBL4083295 BXGC0013405 n.a C27H30O15 RTATXGUCZHCSNG-SHPOBGNVSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17+,18+,20+,21+,22+,23-,26+,27-/m0/s1 594.16 BXGC0013406 Pteridanoside C21H32O8 FZIKXHWNGMNUBK-HRDCDYDISA-N OC[C@H]1O[C@@H](OCC2=C3CC[C@@]3([C@@H]3[C@H]([C@@H]2O)CC(C3=O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-20(2)6-9-13(18(20)27)21(3)5-4-11(21)10(14(9)23)8-28-19-17(26)16(25)15(24)12(7-22)29-19/h9,12-17,19,22-26H,4-8H2,1-3H3/t9-,12-,13-,14+,15-,16+,17-,19-,21+/m1/s1 (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,4,4a,5,7a-hexahydrocyclobuta[g]inden-7-one 412.21 11795946 BXGC0013407 6H-dibenzo-(b,d)-pyran-6-one C13H8O2 TVKNXKLYVUVOCV-UHFFFAOYSA-N O=c1oc2ccccc2c2c1cccc2 InChI=1S/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H benzo[c]chromen-6-one 196.05 16173 50215547 CHEMBL6355 BXGC0013408 Glycyrrhetol C30H48O3 JCGXIYQLRYPHDG-DVAIWGJFSA-N OC[C@@]1(C)CC[C@]2([C@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22+,23+,24-,26+,27-,28+,29-,30-/m1/s1 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one 456.36 10479222 BXGC0013409 kaur-16-ene-13,18-diol C20H32O2 DMNRMQZQSQMOKH-YRIPFXIYSA-N OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C InChI=1S/C20H32O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h15-16,21-22H,1,4-13H2,2-3H3/t15-,16+,17+,18-,19-,20+/m1/s1 304.24 100967711 BXGC0013410 Pauciflorol B C42H32O9 MBGBQHRAJPLAPN-DMGQSWNOSA-N Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2[C@H]2c3c4[C@H]1[C@@H](c1ccc(cc1)O)[C@@H](c4c(cc3O[C@@H]2c1ccc(cc1)O)O)c1cc(O)cc(c1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40-,42+/m0/s1 680.2 21674271 CHEMBL601291 BXGC0013411 n.a C55H88O24 ABLJNBWEDZHMJQ-XKBTUAFESA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C[C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C(=O)OC)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C InChI=1S/C55H88O24/c1-23-32(59)35(62)40(67)46(73-23)78-42-36(63)34(61)27(20-56)74-47(42)79-43-38(65)37(64)41(44(68)70-8)77-48(43)75-30-13-14-52(4)28(53(30,5)22-57)12-15-55(7)29(52)11-10-24-25-18-50(2,49(69)71-9)19-31(51(25,3)16-17-54(24,55)6)76-45-39(66)3 1132.57 BXGC0013412 Acetylcimifugoside C36H54O10 UXFGCQAPZOJGMS-IHAHCOSYSA-N CC(=O)OC([C@H]1OC23OC1CCC3[C@@]1(C(C2O)(C)C2=CCC3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)(C)C InChI=1S/C36H54O10/c1-18(37)44-31(4,5)27-20-8-9-22-32(6)14-15-35-17-34(35)13-12-24(43-28-26(40)25(39)19(38)16-42-28)30(2,3)21(34)10-11-23(35)33(32,7)29(41)36(22,45-20)46-27/h11,19-22,24-29,38-41H,8-10,12-17H2,1-7H3/t19-,20?,21?,22?,24+,25+,26-,27+,28+,29? 646.37 6324872 BXGC0013413 picropodophyllin-1-ethyl ether C24H26O8 STGBBEULPHACPI-RGXPITOMSA-N CCO[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H26O8/c1-5-29-22-14-9-17-16(31-11-32-17)8-13(14)20(21-15(22)10-30-24(21)25)12-6-18(26-2)23(28-4)19(7-12)27-3/h6-9,15,20-22H,5,10-11H2,1-4H3/t15-,20+,21+,22-/m0/s1 (5R,5aR,8aS,9R)-5-ethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 442.16 129404 BXGC0013414 Trehalose C12H22O11 HDTRYLNUVZCQOY-LIZSDCNHSA-N OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol 342.12 7427 TRE CHEMBL1236395 BXGC0013415 clausine R C14H11NO4 XCUPFKMNZJDKBY-UHFFFAOYSA-N COC(=O)c1cc(O)c2c(c1)c1ccc(cc1[nH]2)O InChI=1S/C14H11NO4/c1-19-14(18)7-4-10-9-3-2-8(16)6-11(9)15-13(10)12(17)5-7/h2-6,15-17H,1H3 methyl 1,7-dihydroxy-9H-carbazole-3-carboxylate 257.07 15550283 BXGC0013416 n.a C15H20O3 WLQGAANKDYIUIO-DKRCXCIFSA-N OC[C@H](c1ccc(cc1OC(=O)/C(=C\C)/C)C)C InChI=1S/C15H20O3/c1-5-11(3)15(17)18-14-8-10(2)6-7-13(14)12(4)9-16/h5-8,12,16H,9H2,1-4H3/b11-5-/t12-/m1/s1 248.14 BXGC0013417 Salvianolic acid J C27H22O12 KPKHMGUZUPELJC-OEKAYNNHSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc2c(c1)O[C@H]([C@H](O2)c1ccc(c(c1)O)O)C(=O)O InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-25(27(35)36)24(38-20)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22?,24-,25-/m1/s1 (2R,3R)-6-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid 538.11 24177556 BXGC0013418 Clivoline C21H27NO7 LIEIOJNANXUNDT-WIOQBUNOSA-N C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1 [(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate 405.18 5284370 BXGC0013419 Gypenoside XLIX C53H88O22 JDQRFARSVKIANC-ZAZRCREZSA-N OC[C@H]1O[C@@H](OCC(C2CCC3(C2CCC2C3(C)CCC3C2(C=O)CCC(C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H88O22/c1-24(2)9-8-15-53(67,23-69-45-40(64)38(62)35(59)29(19-54)71-45)27-12-16-50(6)26(27)10-11-32-51(50,7)17-13-31-49(4,5)33(14-18-52(31,32)22-56)73-48-44(75-46-41(65)37(61)34(58)25(3)70-46)43(28(57)21-68-48)74-47-42(66)39(63)36(60)30(20-55)7 17-[2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 1076.58 11968564 BXGC0013420 [(25R)-5beta-Spirostane-3beta-yl]4-O-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-beta-D-galactopyranoside C45H74O18 JNTJNUDLVQQYGM-VFWCLKQGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(55)35(53)38(29(17-48)60-40)61-42-39(34(52)32(50)28(16-47)59-42)62-41-36(54)33(51)31(49)27(15-46)58-41/h19-42,46-55H,5-18H2,1-4H3/t 902.49 44255060 CHEMBL1078619 BXGC0013421 Araloside A Methyl Ester C48H76O18 WJHDDPVZYYTSCO-PKVDZRLXSA-N OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)OC InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-34(56)31(53)29(51)24(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-35(57)32(54)36(37(65-41)38(58)60-8)64-39-33(55)30(52)25(21-50)61-39/h9,23-37,39-41,49-57H, 940.5 52942130 CHEMBL1288837 BXGC0013422 Gypenoside XLII C53H90O23 GWGMUMCHLXLHTC-QWTSXOHBSA-N OC[C@H]1O[C@@H](OC2CCC3C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H90O23/c1-22(2)9-8-14-53(7,76-48-44(68)40(64)37(61)31(73-48)21-69-46-42(66)38(62)34(58)28(18-54)70-46)25-13-16-52(6)33(25)27(57)17-26-23-10-11-32(50(3,4)24(23)12-15-51(26,52)5)74-49-45(41(65)36(60)30(20-56)72-49)75-47-43(67)39(63)35(59)29(19-5 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahy 1094.59 11968560 BXGC0013423 Mesuanic acid C35H48O6 ILSGLZWPFKZZKT-MPZLLJQUSA-N CC(CCC(=C(C)C)CC1(CC=C(C)C)C2O[C@H](C)[C@@H](C(=O)C2C(=O)C(=C1O)C(c1ccccc1)CC(=O)O)C)C InChI=1S/C35H48O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-13,16,20,23-24,27,30,34,40H,14-15,17-19H2,1-8H3,(H,36,37)/t23-,24+,27?,30?,34?,35?/m0/s1 3-[(2R,3S)-7-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehexyl)-4,5-dioxo-2,3,4a,8a-tetrahydrochromen-6-yl]-3-phenylpropanoic acid 564.35 5319381 BXGC0013424 glacin A C35H64O7 WRQFJAQUJPZSCT-CGWDHHCXSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-12-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-10-9-11-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 (2S)-2-methyl-4-[(2R,10R,15R)-2,10,15-trihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one 596.47 10416102 CHEMBL507185 BXGC0013425 theograndin II C21H18O16S ZRZNGKWFMIBYEF-DLSLMLROSA-N OC(=O)[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)O InChI=1S/C21H18O16S/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)16(17(13)34-12)35-21-15(28)18(37-38(31,32)33)14(27)19(36-21)20(29)30/h1-5,14-15,18-19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14-,15+,18-,19-,21+/m0/s1 (2S,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid 558.03 11272944 CHEMBL466583 BXGC0013426 2-Nonacosanone C29H58O LSNQHUIPBPTUCQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C InChI=1S/C29H58O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)30/h3-28H2,1-2H3 nonacosan-2-one 422.45 547858 BXGC0013427 eupalinolide B C24H30O9 HPWMABTYJYZFLK-GOMZETCQSA-N OC/C=C(/C(=O)O[C@H]1C/C(=C\C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/COC(=O)C)\C InChI=1S/C24H30O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,19-22,25H,3,7,9,11-12H2,1-2,4-5H3/b13-8+,14-10+,18-6+/t19-,20+,21-,22-/m0/s1 [(3aR,4S,6E,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate 462.19 102004890 BXGC0013428 n.a C16H14O6 CKDYDMSDCNQHEB-HOTGVXAUSA-N COc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3/t15-,16-/m0/s1 302.08 BXGC0013429 7-[[6-O-(5-O-D-Apio-beta-D-furanosyl-D-apio-beta-D-furanosyl)-beta-D-glucopyranosyl]oxy]-4'-methoxy-5-hydroxyisoflavone C32H38O18 CKLMBUIIPNQRLI-DJSJNSIOSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H38O18/c1-43-15-4-2-14(3-5-15)17-8-44-19-7-16(6-18(34)21(19)22(17)35)49-28-25(38)24(37)23(36)20(50-28)9-45-29-27(40)32(42,12-47-29)13-48-30-26(39)31(41,10-33)11-46-30/h2-8,20,23-30,33-34,36-42H,9-13H2,1H3/t20-,23-,24+,25-,26+,27+,28-,29-,30+,3 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one 710.21 57396079 CHEMBL1945733 BXGC0013430 n.a C15H24 BUDWHMNUSAOQBI-NWANDNLSSA-N C=C1CCC[C@]2([C@]31CC[C@H]2C(C3)(C)C)C InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h12H,1,5-10H2,2-4H3/t12-,14+,15+/m0/s1 204.19 BXGC0013431 Turpinionoside E C19H32O8 AJXYNZCNGHTKHQ-NBBQBKSFSA-N OC[C@H]1O[C@@H](O[C@H]2CC(=O)C(=C(C2(C)C)CC[C@H](O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)12(22)7-14(19(11,3)4)27-18-17(25)16(24)15(23)13(8-20)26-18/h9,13-18,20-21,23-25H,5-8H2,1-4H3/t9-,13-,14+,15-,16+,17-,18+/m1/s1 (5S)-3-[(3R)-3-hydroxybutyl]-2,4,4-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one 388.21 10937964 BXGC0013432 Holarrhetine C29H46N2O2 GZIHCSJHMIRZCP-UHFFFAOYSA-N CN1CC2C3(C1)C(OC(=O)CC=C(C)C)CC1C(C3CC2)CC=C2C1(C)CCC(C2)N(C)C InChI=1S/C29H46N2O2/c1-19(2)7-12-27(32)33-26-16-25-23(24-11-9-21-17-31(6)18-29(21,24)26)10-8-20-15-22(30(4)5)13-14-28(20,25)3/h7-8,21-26H,9-18H2,1-6H3 454.36 5318071 BXGC0013433 Aculeatin C16H18O5 DZSSBQWTSOMKDI-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(c1CC1OC1(C)C)OC InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-11(18-3)8-12-9(15(10)19-4)5-6-14(17)20-12/h5-6,8,13H,7H2,1-4H3 6-[(3,3-dimethyloxiran-2-yl)methyl]-5,7-dimethoxychromen-2-one 290.12 5316354 BXGC0013434 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione C32H19N3O5 HODDPEOUHGCZAP-UHFFFAOYSA-N O=C1OC2(C(=C1O)c1c[nH]c3c1cccc3)C(=O)C(=C(C2=O)c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2 InChI=1S/C32H19N3O5/c36-28-27(21-15-35-24-12-6-3-9-18(21)24)32(40-31(28)39)29(37)25(19-13-33-22-10-4-1-7-16(19)22)26(30(32)38)20-14-34-23-11-5-2-8-17(20)23/h1-15,33-36H 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione 525.13 11455270 BXGC0013435 Agallochin F C20H30O3 IZKLRFJACWWWBZ-GYNABYOXSA-N O[C@@H]1C[C@@]23CC(=C)[C@H](C2)CC[C@H]3[C@@]23[C@H]1C(C)(C)[C@](CC2)(OC3)O InChI=1S/C20H30O3/c1-12-8-18-9-13(12)4-5-15(18)19-6-7-20(22,23-11-19)17(2,3)16(19)14(21)10-18/h13-16,21-22H,1,4-11H2,2-3H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1 318.22 11099201 BXGC0013436 Swertisin C22H22O10 ABRULANJVVJLFI-UHFFFAOYSA-N OCC1OC(C(C(C1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 446.12 369636 CHEMBL174243 BXGC0013437 Herbasolide C14H20O4 SMSUDEVOFTXETG-IINYFYTJSA-N CC(=O)CC[C@H]1C(=O)C[C@]2(C1(C)C)CCOC2=O InChI=1S/C14H20O4/c1-9(15)4-5-10-11(16)8-14(13(10,2)3)6-7-18-12(14)17/h10H,4-8H2,1-3H3/t10-,14+/m0/s1 (5S,8R)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione 252.14 100947293 BXGC0013438 vulpinic acid C19H14O5 OMZRMXULWNMRAE-ICFOKQHNSA-N COC(=O)/C(=C/1\OC(=O)C(=C1O)c1ccccc1)/c1ccccc1 InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15- methyl (2Z)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate 322.08 54699186 BXGC0013439 3beta-[2-O-[3-O-(3-O,4-O-Diacetyl-beta-D-xylopyranosyl)-alpha-L-rhamnopyranosyl]-alpha-L-arabinopyranosyloxy]-23-hydroxyoleana-12-ene-28-oic acid C50H78O18 YWTUZIXCNQDLDQ-LODRMGMJSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C)O)O)O InChI=1S/C50H78O18/c1-24-34(55)39(67-41-36(57)38(65-26(3)53)30(22-62-41)64-25(2)52)37(58)42(63-24)68-40-35(56)29(54)21-61-43(40)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7 966.52 21637700 BXGC0013440 n.a C30H48O3 GUUIRVFLILUCRL-PLUXSBPDSA-N OC(=O)[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C InChI=1S/C30H48O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-22,24H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,24+,27+,28-,29+,30+/m0/s1 456.36 76313951 CHEMBL3109385 BXGC0013441 n.a C23H28O9 SMNHRWVXAVAVQF-UHFFFAOYSA-N OCCCOC(=O)CCc1cc(OC)c(c(c1)c1cc(CCC(=O)O)cc(c1O)OC)O InChI=1S/C23H28O9/c1-30-18-12-14(4-6-20(25)26)10-16(22(18)28)17-11-15(13-19(31-2)23(17)29)5-7-21(27)32-9-3-8-24/h10-13,24,28-29H,3-9H2,1-2H3,(H,25,26) 448.17 BXGC0013442 n.a C95H70O62 ZYXIYSCDSORTGU-MAAJQORQSA-N O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1Oc1c2cc(c(c1O)O)c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@@H](OC2=O)[C@@H](O[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1cc(C(=O)OC2)c(Oc2c(cc(c(c2O)O)O)C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3) InChI=1S/C95H70O62/c96-32-1-18(2-33(97)53(32)111)82(129)142-15-43-75(69(127)70(128)93(140)145-43)150-91(138)30-13-41(105)59(117)67(125)73(30)149-72-29-9-23(51(109)66(72)124)48-26(12-40(104)58(116)63(48)121)88(135)154-79-77-45(147-95(81(79)156-90(29)137)15 2202.23 BXGC0013443 9-hydroxymegastigman-4-en-3-one 9-O-beta-D-glucopyranoside C19H32O7 NYLNHNDMNOPWAZ-CODAKJSOSA-N OC[C@H]1O[C@@H](O[C@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15+,16-,17+,18+/m0/s1 (4R)-3,5,5-trimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 372.21 38346961 CHEMBL3400306 BXGC0013444 n.a C40H44O17 QRDUDVLKPHGKLK-JGQDWPFYSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2[C@@H]([C@H](c2cc(O)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H44O17/c41-16-28-33(48)35(50)37(52)39(56-28)54-26-13-21(12-24(45)14-26)32(47)31(19-5-9-23(44)10-6-19)30-20(4-1-18-2-7-22(43)8-3-18)11-25(46)15-27(30)55-40-38(53)36(51)34(49)29(17-42)57-40/h1-15,28-29,31-53H,16-17H2/b4-1+/t28-,29-,31+,32+,33-,3 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(1R,2S)-1-hydroxy-2-[4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 796.26 21586804 BXGC0013445 Indaconitine C34H47NO10 PHDZNMWTZQPAEW-RIUBKXLISA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25?,26+,27-,28?,29-,31+,32+,33- 629.32 118701202 BXGC0013446 n.a C58H94O27 JPEQATLMKATGAQ-IHDZDYQGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)( InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)8 1222.6 BXGC0013447 resiniferatoxin C37H40O9 DSDNAKHZNJAGHN-MXTYGGKSSA-N COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1 InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1 628.27 5702546 DB06515 6EU 50052442 CHEMBL17976 BXGC0013448 (9Z)-9-Heptadecene-4,6-diyne-1-ol C17H26O TXNKJZICGHLGKD-HJWRWDBZSA-N CCCCCCC/C=C\CC#CC#CCCCO InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h8-9,18H,2-7,10,15-17H2,1H3/b9-8- (Z)-heptadec-9-en-4,6-diyn-1-ol 246.2 44360001 50094266 CHEMBL337824 BXGC0013449 n.a C41H52N2O10 DLPLQQIGUXGBEC-KBKWBBIRSA-N C/C=C\C[C@@](c1cc(=O)c2c(o1)c1c(cc2C)C(=O)c2c(C1=O)c(O)c(cc2[C@H]1O[C@H](C)[C@H]([C@@H](C1)N(C)C)O)[C@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)N(C)C)O)(O)C InChI=1S/C41H52N2O10/c1-11-12-13-41(6,50)29-17-26(44)30-19(2)14-24-32(38(30)53-29)37(48)33-31(36(24)47)22(27-16-25(42(7)8)34(45)20(3)51-27)15-23(35(33)46)28-18-40(5,43(9)10)39(49)21(4)52-28/h11-12,14-15,17,20-21,25,27-28,34,39,45-46,49-50H,13,16,18H2,1-10 732.36 BXGC0013450 Erianthridin C16H16O4 NWPBSPADEDDKAO-UHFFFAOYSA-N COc1c2c(CCc3c2ccc(c3)O)cc(c1OC)O InChI=1S/C16H16O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h5-8,17-18H,3-4H2,1-2H3 3,4-dimethoxy-9,10-dihydrophenanthrene-2,7-diol 272.1 10401022 CHEMBL253982 BXGC0013451 n.a C36H36O17 MLAXDMFACGRWAX-GYIRLXCFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc(c4c3O[C@@H]([C@H](C4)O)c3ccc(c(c3)O)O)O)c3c(O)cc(cc3O[C@@H]2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C36H36O17/c37-11-25-29(47)30(48)31(49)36(51-25)53-35-28(26-21(44)7-14(38)8-24(26)50-33(35)13-2-4-17(40)20(43)6-13)27-22(45)10-18(41)15-9-23(46)32(52-34(15)27)12-1-3-16(39)19(42)5-12/h1-8,10,23,25,28-33,35-49H,9,11H2/t23-,25+,28-,29-,30-,31+,32+,3 740.2 BXGC0013452 Dioctyl phthalate C24H38O4 BJQHLKABXJIVAM-BGYRXZFFSA-N CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@H](CCCC)CC)CC InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+ 1-O-[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2-dicarboxylate 390.28 7057919 50371947 CHEMBL402794 BXGC0013453 Scapaundulin B C40H64O6 HPZIYQOGYQSBFK-BCOYKWESSA-N C=CC(=C)[C@@]1(O)C[C@H]2[C@@](C)(CC[C@@]3([C@]2(C)CCCC3(C)C)O)O[C@@](C[C@H]2[C@@](O1)(C)CC[C@@]1([C@]2(C)CCCC1(C)C)O)(O)C(=C)C=C InChI=1S/C40H64O6/c1-13-27(3)37(41)25-29-33(9)19-15-17-31(5,6)39(33,43)24-22-36(29,12)46-38(42,28(4)14-2)26-30-34(10)20-16-18-32(7,8)40(34,44)23-21-35(30,11)45-37/h13-14,29-30,41-44H,1-4,15-26H2,5-12H3/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1 640.47 15329767 BXGC0013454 6-Methoxyboeravinone C C19H18O8 UPWSFMIXMFRGQP-OTWHNJEPSA-N CO[C@@H]1Oc2c(O)cccc2[C@]2([C@H]1Oc1cc(OC)c(c(c1C2=O)O)C)O InChI=1S/C19H18O8/c1-8-11(24-2)7-12-13(14(8)21)16(22)19(23)9-5-4-6-10(20)15(9)27-18(25-3)17(19)26-12/h4-7,17-18,20-21,23H,1-3H3/t17-,18+,19-/m0/s1 (6R,6aR,12aR)-4,11,12a-trihydroxy-6,9-dimethoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one 374.1 487169 CHEMBL477898 BXGC0013455 n.a C15H18O3 LMSPQIDVRZANSJ-GJZGRUSLSA-N Cc1coc(c1)C[C@]1(C)CC[C@H](O1)c1cocc1 InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3/t14-,15-/m0/s1 246.13 BXGC0013456 n.a C32H42O18 KDOFKKLQXVZPRN-YTZOEHMTSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C\c2cc(cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O18/c33-10-18-21(36)24(39)27(42)30(48-18)45-15-5-3-13(4-6-15)1-2-14-7-16(46-31-28(43)25(40)22(37)19(11-34)49-31)9-17(8-14)47-32-29(44)26(41)23(38)20(12-35)50-32/h1-9,18-44H,10-12H2/b2-1-/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30-, (2S,3R,4S,5S,6R)-2-[4-[(Z)-2-[3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 714.24 16040017 BXGC0013457 Astragaloside II C43H70O15 AYWNHWGQTMCQIV-PENCHUSISA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+ 826.47 13996693 CHEMBL3392006 BXGC0013458 n.a C35H45ClN2O8 JFPRSGZLRPUHFQ-NPFQDIQASA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)C[C@H](O)C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H](/C=C/c1ccccc1)C InChI=1S/C35H45ClN2O8/c1-21(2)15-31-35(43)45-30(22(3)11-12-24-9-7-6-8-10-24)18-26(39)19-32(40)38-28(33(41)37-20-23(4)34(42)46-31)17-25-13-14-29(44-5)27(36)16-25/h6-14,16,21-23,26,28,30-31,39H,15,17-20H2,1-5H3,(H,37,41)(H,38,40)/b12-11+/t22-,23-,26-,28-,30 (3S,6R,10R,14R,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-14-hydroxy-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadecane-2,5,9,12-tetrone 656.29 10651921 BXGC0013459 Fernene C30H50 ZHDRLFGZQZCZKX-QNTBECTDSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2C1CCC1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23?,24?,25-,27-,28-,29-,30+/m1/s1 (3R,3aR,5aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene 410.39 5317335 BXGC0013460 Procyanidin B-5,3'-O-gallate C37H30O16 DWTOBCBYINHWCP-UHFFFAOYSA-N Oc1cc(O)c2c(c1)OC(C(C2c1c(O)cc2c(c1O)CC(C(O2)c1ccc(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C37H30O16/c38-16-9-22(43)29-27(10-16)52-36(14-2-4-19(40)21(42)6-14)34(49)31(29)30-23(44)12-26-17(32(30)47)11-28(35(51-26)13-1-3-18(39)20(41)5-13)53-37(50)15-7-24(45)33(48)25(46)8-15/h1-10,12,28,31,34-36,38-49H,11H2 [2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 730.15 5320714 BXGC0013461 Fukujusone C21H32O4 ZQBLOEFPHMRSSU-OEPBDXGHSA-N O[C@H]1CCC2(C(=CC[C@@]3(C2CC[C@]2([C@]3(O)CCC2C(=O)C)C)O)C1)C InChI=1S/C21H32O4/c1-13(22)16-6-11-21(25)19(16,3)9-7-17-18(2)8-5-15(23)12-14(18)4-10-20(17,21)24/h4,15-17,23-25H,5-12H2,1-3H3/t15-,16?,17?,18?,19+,20-,21+/m0/s1 1-[(3S,8S,13R,14R)-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 348.23 5317416 BXGC0013462 Munjistin 1-methyl ether C16H10O6 HOWXBCDFXNIUJX-UHFFFAOYSA-N COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C(=O)O)O InChI=1S/C16H10O6/c1-22-15-11-9(6-10(17)12(15)16(20)21)13(18)7-4-2-3-5-8(7)14(11)19/h2-6,17H,1H3,(H,20,21) 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carboxylic acid 298.05 101939212 BXGC0013463 5-Hydroxycampenoside C25H30O11 OGMPPLUGEMUXPE-LFPAWMDDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@H](C)[C@H](C3)OC(=O)/C=C/c2ccccc2)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O11/c1-13-16(34-18(28)8-7-14-5-3-2-4-6-14)9-25(32)15(10-26)12-33-23(19(13)25)36-24-22(31)21(30)20(29)17(11-27)35-24/h2-8,10,12-13,16-17,19-24,27,29-32H,9,11H2,1H3/b8-7+/t13-,16-,17+,19-,20+,21-,22+,23-,24-,25-/m0/s1 [(1S,4aR,6S,7R,7aR)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-6-yl] (E)-3-phenylprop-2-enoate 506.18 101599956 BXGC0013464 trijuganone C C20H20O5 QRDSRFIUTJVJAD-UHFFFAOYSA-N COC(=O)C1(C)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OCC2C InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3 methyl 1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylate 340.13 164381 BXGC0013465 columbin C20H22O6 AALLCALQGXXWNA-IWSQLXGASA-N O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1(C2C2C=C[C@]1(O)C(=O)O2)C)C)c1cocc1 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13?,14-,15?,18+,19+,20-/m0/s1 358.14 18502774 BXGC0013466 Aconitine C34H47NO11 XFSBVAOIAHNAPC-XTHSEXKGSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,3 645.31 245005 CHEMBL1979562 BXGC0013467 Scensidin C17H14Cl2O5 AYDBBWJGHVYDQE-UHFFFAOYSA-N COc1cc2OC(=O)c3c(Oc2c(c1Cl)C)cc(c(c3C)Cl)OC InChI=1S/C17H14Cl2O5/c1-7-13-9(5-10(21-3)14(7)18)23-16-8(2)15(19)11(22-4)6-12(16)24-17(13)20/h5-6H,1-4H3 2,8-dichloro-3,9-dimethoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one 368.02 14805248 CHEMBL1081411 BXGC0013468 2-O-Methylneovibsanin I C26H38O5 OKVYNVXFESMJAD-RAJJPZKFSA-N CO[C@@H]1C[C@](C)(CCC=C(C)C)[C@H](C2=C1CO[C@H]2CC(=O)C)/C=C/OC(=O)C=C(C)C InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23+,26-/m0/s1 [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate 430.27 11362444 BXGC0013469 n.a C22H30N6O5S2 NPBPDQUTCNAUEW-MXOJCPGVSA-N CC(C[C@@H]1N=C(O)c2csc(n2)[C@@H](C)N=C(O)c2nc([C@H](N=C([C@@H](N=C1O)[C@H](O)C)O)C)sc2)C InChI=1S/C22H30N6O5S2/c1-9(2)6-13-17(30)28-16(12(5)29)20(33)24-11(4)22-26-14(7-34-22)18(31)23-10(3)21-27-15(8-35-21)19(32)25-13/h7-13,16,29H,6H2,1-5H3,(H,23,31)(H,24,33)(H,25,32)(H,28,30)/t10-,11-,12-,13+,16+/m1/s1 522.17 BXGC0013470 n.a C20H28O4 LAIHLMZBILKPIA-VDNUWSFTSA-N O[C@@H]1C(=C)[C@H](C/C=C/2\CCOC2=O)[C@@]2([C@@H](C1=O)C(C)(C)CCC2)C InChI=1S/C20H28O4/c1-12-14(7-6-13-8-11-24-18(13)23)20(4)10-5-9-19(2,3)17(20)16(22)15(12)21/h6,14-15,17,21H,1,5,7-11H2,2-4H3/b13-6+/t14-,15+,17-,20+/m0/s1 (3E)-3-[2-[(1R,3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one 332.2 21601997 BXGC0013471 annomontacin C37H68O7 ALYPJDVVTYTPDW-GZFUHEFUSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33+,34-,35+,36-/m0/s1 (2S)-2-methyl-4-[(2R,15S)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one 624.5 11028548 CHEMBL110442 BXGC0013472 n.a C34H32O11 FEAOPDJXSSIJJA-XPGFUGNWSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)[C@H]2[C@H](Oc3c2c(/C=C/c2ccc(cc2)O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-20(12-23(38)14-25)29-28-19(4-1-17-2-7-21(36)8-3-17)11-24(39)15-26(28)44-33(29)18-5-9-22(37)10-6-18/h1-15,27,29-42H,16H2/b4-1+/t27-,29-,30-,31+,32-,33-,34-/m1/s1 616.19 BXGC0013473 coccinelline C13H23NO NJQZDKSCLZDPMI-LJZITESISA-N CC1C[C@@H]2CCCC3N2(=O)[C@@H](C1)CCC3 InChI=1S/C13H23NO/c1-10-8-12-6-2-4-11-5-3-7-13(9-10)14(11,12)15/h10-13H,2-9H2,1H3/t10?,11?,12-,13+,14? 209.18 193710 BXGC0013474 Dorsmanin J C25H28O6 LXBLJHYLZRJNSA-FQEVSTJZSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1OC(C)(C)CC2)O)c1ccc(c(c1)O)O)C InChI=1S/C25H28O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8,11,20,26-27,29H,7,9-10,12H2,1-4H3/t20-/m0/s1 (8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one 424.19 42608002 BXGC0013475 1,3-Dibenzylurea C15H16N2O KATOLVAXCGIBLO-UHFFFAOYSA-N OC(=NCc1ccccc1)NCc1ccccc1 InChI=1S/C15H16N2O/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18) 1,3-dibenzylurea 240.13 72889 50248768 CHEMBL504463 BXGC0013476 Lauterine C18H11NO4 BHFUORVSBHCRKK-UHFFFAOYSA-N COc1ccc2c(c1)c1c3OCOc3cc3c1c(C2=O)ncc3 InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)15-14-9(4-5-19-16(14)17(11)20)6-13-18(15)23-8-22-13/h2-7H,8H2,1H3 305.07 73104 CHEMBL471281 BXGC0013477 n.a C17H22O5 CTBUXXDUVRNHLX-MKLOJANLSA-N CC(=O)O[C@H]1C/C=C(\C)/[C@@H](O)C[C@@H]2[C@@H](/C=C/1\C)OC(=O)C2=C InChI=1S/C17H22O5/c1-9-5-6-15(21-12(4)18)10(2)7-16-13(8-14(9)19)11(3)17(20)22-16/h5,7,13-16,19H,3,6,8H2,1-2,4H3/b9-5+,10-7+/t13-,14-,15-,16+/m0/s1 306.15 BXGC0013478 n.a C15H20Br2O2 MFIOGNKPHIMUQN-WQLAFUMASA-N CC[C@H]1O[C@H]2C[C@@H](O[C@H]2C/C=C\C[C@@H]1Br)C=C=CBr InChI=1S/C15H20Br2O2/c1-2-13-12(17)7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5-,11+,12+,13-,14+,15+/m1/s1 389.98 BXGC0013479 nitroarginin C6H13N5O4 MRAUNPAHJZDYCK-UHFFFAOYSA-N N=C(NN(=O)=O)NCCCC(C(=O)O)N InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10) 2-amino-5-[[amino(nitramido)methylidene]amino]pentanoic acid 219.1 4367 BXGC0013480 n.a C14H26N2O12 TUCYOFDDNLIGIA-WWIIBXEESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCN=N(=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C14H26N2O12/c1-16(24)15-4-26-14-12(23)10(21)8(19)6(28-14)3-25-13-11(22)9(20)7(18)5(2-17)27-13/h5-14,17-23H,2-4H2,1H3/t5-,6-,7+,8-,9-,10+,11-,12-,13-,14-/m1/s1 methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethylimino]azanium 414.15 22524404 BXGC0013481 7-epi-alpha-selinene C15H24 OZQAPQSEYFAMCY-SOUVJXGZSA-N CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1 (3S,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene 204.19 10726905 BXGC0013482 polythiophene C4H4S YTPLMLYBLZKORZ-UHFFFAOYSA-N c1cccs1 InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H thiophene 84 8030 CHEMBL278958 BXGC0013483 Soyasapogenol A C30H50O4 CDDWAYFUFNQLRZ-HAVOGERZSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC([C@H]([C@H]1O)O)(C)C)C)C)C InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19?,20?,21?,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1 (3R,4S,4aR,6aS,6bR,9S,10S,12aR)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol 474.37 52940190 BXGC0013484 Pterosin R C15H19ClO2 CTLHVAJHBQEARJ-UHFFFAOYSA-N ClCCc1c(C)c2c(c(c1C)O)CC(C2=O)(C)C InChI=1S/C15H19ClO2/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h17H,5-7H2,1-4H3 6-(2-chloroethyl)-4-hydroxy-2,2,5,7-tetramethyl-3H-inden-1-one 266.11 46848401 BXGC0013485 n.a C18H22O4 OXNJGMNJOVOFOW-ZMZPIMSZSA-N COC1=C(OC)C(=O)C2=C(C1=O)[C@H](CC[C@]2(C)C=C)C(=C)C InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3/t11-,18+/m1/s1 302.15 BXGC0013486 (?)-Valencene C15H24 QEBNYNLSCGVZOH-GUTXKFCHSA-N CC(=C)[C@@H]1CCC2=CCC[C@@H]([C@@]2(C1)C)C InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15-/m0/s1 (3R,4aS,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 204.19 52319950 BXGC0013487 1-Methyl-4-oxo-1,4-dihydropyridine-2-carbonitrile C7H6N2O IKVPLFYPMCVINP-UHFFFAOYSA-N Cn1ccc(=O)cc1C#N InChI=1S/C7H6N2O/c1-9-3-2-7(10)4-6(9)5-8/h2-4H,1H3 1-methyl-4-oxopyridine-2-carbonitrile 134.05 45087607 BXGC0013488 n.a C50H80O20 FVJPJWFXGZQMSA-AKXFRJMRSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C[C@H]2O)C(=O)OC)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C50H80O20/c1-22-30(54)32(56)36(60)41(65-22)69-38-33(57)31(55)25(20-51)66-42(38)70-39-35(59)34(58)37(40(61)63-8)68-43(39)67-29-13-14-47(4)26(48(29,5)21-52)12-15-50(7)27(47)11-10-23-24-18-45(2,44(62)64-9)19-28(53)46(24,3)16-17-49(23,50)6/h10,22,24- 1000.52 BXGC0013489 lavandulyl acetate C12H20O2 HYNGAVZPWWXQIU-UHFFFAOYSA-N CC(=O)OCC(C(=C)C)CC=C(C)C InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3 (5-methyl-2-prop-1-en-2-ylhex-4-enyl) acetate 196.15 30247 BXGC0013490 SANTENE C9H14 LSIXBBPOJBJQHN-DTORHVGOSA-N CC1=C(C)[C@@H]2C[C@H]1CC2 InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3/t8-,9+ (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene 122.11 11457687 BXGC0013491 n.a C10H20O2 RBNWAMSGVWEHFP-WAAGHKOSSA-N C[C@]1(O)CC[C@H](CC1)C(O)(C)C InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3/t8-,10+ 172.15 CHEMBL1513871 BXGC0013492 (1R)-1beta,2beta,7aalpha-Trihydroxy-9,10-dimethoxy-3,3-dimethyl-1,2,13,13aalpha-tetrahydro-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one C23H24O9 XMGJLGOKKNELQY-QGKUPGEISA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1c(cc2)OC([C@@H]([C@@H]1O)O)(C)C InChI=1S/C23H24O9/c1-22(2)21(26)18(24)17-12(32-22)6-5-10-19(17)31-16-9-30-13-8-15(29-4)14(28-3)7-11(13)23(16,27)20(10)25/h5-8,16,18,21,24,26-27H,9H2,1-4H3/t16-,18-,21-,23-/m1/s1 444.14 10694586 BXGC0013493 4'-Isobutyrylhomoeriodictyol C20H20O7 IGCZWOGVHOOOEO-INIZCTEOSA-N COc1cc(ccc1OC(=O)C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3/t16-/m0/s1 [4-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate 372.12 44576022 50384791 CHEMBL490162 BXGC0013494 Glutinol Acetate C32H52O2 CQQNBMVDVWGBMD-JZWVFCOJSA-N CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C InChI=1S/C32H52O2/c1-21(33)34-26-13-11-23-22(28(26,4)5)10-12-24-30(23,7)17-19-32(9)25-20-27(2,3)14-15-29(25,6)16-18-31(24,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24+,25-,26+,29-,30+,31-,32+/m1/s1 [(3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-yl] acetate 468.4 1781002 50275350 CHEMBL487567 BXGC0013495 2-Octadecenoic acid C18H34O2 LKOVPWSSZFDYPG-MSUUIHNZSA-N CCCCCCCCCCCCCCC/C=C\C(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16- (Z)-octadec-2-enoic acid 282.26 5282749 BXGC0013496 nerolidol C15H26O FQTLCLSUCSAZDY-KAMYIIQDSA-N C=CC(CC/C=C(\CCC=C(C)C)/C)(O)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11- (6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol 222.2 5320128 CHEMBL3185053 BXGC0013497 Comosusol A C16H22O3 NJQQRKVXFYIZIH-FPLPWBNLSA-N CC(=CCc1cc(O)cc(c1O)/C=C\C(O)(C)C)C InChI=1S/C16H22O3/c1-11(2)5-6-12-9-14(17)10-13(15(12)18)7-8-16(3,4)19/h5,7-10,17-19H,6H2,1-4H3/b8-7- 262.16 52952526 CHEMBL1773905 BXGC0013498 n.a C48H93NO11 FCAKZIOQFYLAFJ-QXOSNMIRSA-N CCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@@H](N=C([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C48H93NO11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-39(51)42(54)35-41(53)38(37-59-48-46(57)45(56)44(55)43(36-50)60-48)49-47(58)40(52)34-32-30-28-26-23-16-14-12-10-8-6-4-2/h27,29,38-46,48,50-57H,3-26,28,30-37H2,1-2H3,(H,49,58)/b29-2 859.67 BXGC0013499 giraldine H C41H59N3O11 AZHOXLAQVUZTSD-GXZCFPQZSA-N CC[C@@H](C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@@](C[C@@H]2OC)(O)[C@@]1([C@@H]2[C@@]43[C@@H](OC)CC[C@]([C@H]4[C@@H]1OC)(CN2CC)COC(=O)c1ccccc1N=C([C@H](CC(=N)O)C)O)O)C InChI=1S/C41H59N3O11/c1-8-21(3)35(47)55-31-24-17-25-30(31)39(49,18-27(24)51-5)41(50)33(53-7)32-38(15-14-28(52-6)40(25,32)37(41)44(9-2)19-38)20-54-36(48)23-12-10-11-13-26(23)43-34(46)22(4)16-29(42)45/h10-13,21-22,24-25,27-28,30-33,37,49-50H,8-9,14-20H2,1-7 769.41 101341141 BXGC0013500 Nelumal A C21H28O4 YXLSEBZIZVYKKV-NRHDHWSESA-N O=C/C=C/c1cc(OC)c(c(c1)OC)OC/C=C(/CCC=C(C)C)\C InChI=1S/C21H28O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-12,14-15H,6,9,13H2,1-5H3/b10-7+,17-11+ (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-enal 344.2 11175348 CHEMBL464705 BXGC0013501 (4R)-4beta,4abeta-Dimethyl-6alpha-isopropenyl-8alpha-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-one C15H22O2 AHROGQKIGMNGTG-FIXIBIHLSA-N O=C1C[C@@H](C)[C@]2(C(=C1)[C@@H](O)C[C@H](C2)C(=C)C)C InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3/t10-,11-,14+,15+/m1/s1 (4R,4aS,6S,8S)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 234.16 11651584 BXGC0013502 N-methylephedrine C11H17NO FMCGSUUBYTWNDP-UHFFFAOYSA-N OC(C(N(C)C)C)c1ccccc1 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3 2-(dimethylamino)-1-phenylpropan-1-ol 179.13 4374 BXGC0013503 n.a C29H46O6 XQZFXRHLMVBGSW-SZTADQLBSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)C[C@]([C@](O2)(C)O)(O)C(C)C)C)C InChI=1S/C29H46O6/c1-15(2)28(33)14-29(35-27(28,6)32)16(3)24-22(34-29)13-20-23-19(8-10-26(20,24)5)25(4)9-7-18(30)11-17(25)12-21(23)31/h15-20,22-24,30,32-33H,7-14H2,1-6H3/t16-,17+,18-,19+,20-,22-,23+,24-,25-,26-,27+,28-,29-/m0/s1 490.33 BXGC0013504 nagilactone C C19H22O7 DGNOPGIIPQKNHD-RSKPZANQSA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@@H]3O[C@@H]3[C@@H]([C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C)O InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12-,13-,14-,15+,16-,18-,19-/m1/s1 362.14 72505 CHEMBL487996 BXGC0013505 n.a C52H84O22 KKXTYLIJLMOZCW-SUMZYIHSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@](C)(C[C@@H](O2)C=C(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O) InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,74-43-37(62)32(57)25(56)19-65-43)42-24-8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,6)51(24)20-52(42,73-23)66-21-51)70-46-41(72-44-38(63)34(59)27(17-54)68-44)40(35(60)28(18-55)69-46)71-45-39(64)36(61)33(58)26(16-5 1060.55 BXGC0013506 Sutchuenensine C38H42N2O6 KHGZQWZWPVXXTQ-UHFFFAOYSA-N COc1cc2ccc1Oc1cc3c(cc1OC)CCN(C3Cc1ccc(Oc3c4C(C2)N(C)CCc4cc(c3OC)OC)cc1)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-33(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(43-5)37(38)44-6)14-16-40(2)30(36)18-24-9-12-31(46-34)32(19-24)41-3/h7-12,19-22,29-30H,13-18H2,1-6H3 622.3 5321566 BXGC0013507 rac Matairesinol C20H22O6 MATGKVZWFZHCLI-CABCVRRESA-N COc1cc(ccc1O)C[C@@H]1C(=O)OC[C@H]1Cc1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1 (3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 358.14 11451194 CHEMBL4091209 BXGC0013508 n.a C23H26O7 VPSNRNADTQYGQE-YUNKPMOVSA-N COc1cc(cc(c1OC)OC)[C@H]1OC(=C([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H26O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12,20H,11H2,1-6H3/t12-,20-/m0/s1 414.17 BXGC0013509 Cathine C9H13NO DLNKOYKMWOXYQA-IONNQARKSA-N O[C@@H](c1ccccc1)[C@@H](N)C InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 (1S,2S)-2-amino-1-phenylpropan-1-ol 151.1 441457 50405615 CHEMBL1412041 BXGC0013510 D-Cathine C9H13NO DLNKOYKMWOXYQA-IONNQARKSA-O O[C@H]([C@@H]([NH3+])C)c1ccccc1 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m0/s1 [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium 152.11 6918945 BXGC0013511 7,8-dimethoxy-9,10-dihydro-5H-naphtho(8,1,2-cde)chromene-2,6-diol C17H16O5 QLYYIQVXUQYKGV-UHFFFAOYSA-N COc1c(O)c2COc3c4c2c(c1OC)CCc4cc(c3)O InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3 300.1 442697 BXGC0013512 3-Methylbut-3-enyl isovalerate C10H18O2 TYOOXFQTUDXXCL-UHFFFAOYSA-N CC(CC(=O)OCCC(=C)C)C InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3 3-methylbut-3-enyl 3-methylbutanoate 170.13 549297 BXGC0013513 Cycloartan-29-ol C30H52O KBRQGRJBDVDSBP-KVGGXRHNSA-N OC[C@@]1(C)CCC[C@]23[C@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCCC(C)C)C)C InChI=1S/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3/t22-,23-,24+,25+,26-,27-,28+,29-,30+/m1/s1 428.4 101670839 BXGC0013514 2,3-Dihydro-3-(4-hydroxybenzylidene)-5-hydroxy-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one C22H22O10 LXFPGLZWBWQSME-VSVBYZELSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC/C(=C\c2ccc(cc2)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c23-8-16-19(27)20(28)21(29)22(32-16)31-13-6-14(25)17-15(7-13)30-9-11(18(17)26)5-10-1-3-12(24)4-2-10/h1-7,16,19-25,27-29H,8-9H2/b11-5+/t16-,19-,20+,21-,22-/m1/s1 (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 46211619 CHEMBL1094948 BXGC0013515 6-O-Vanilloylajugol C23H30O12 PJAISAAYEQAVGA-YYFWYDPZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H30O12/c1-23(30)8-14(33-20(29)10-3-4-12(25)13(7-10)31-2)11-5-6-32-21(16(11)23)35-22-19(28)18(27)17(26)15(9-24)34-22/h3-7,11,14-19,21-22,24-28,30H,8-9H2,1-2H3/t11-,14+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1 [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate 498.17 14396664 CHEMBL1779142 BXGC0013516 [(1R,3R)-1-(4-Hydroxyphenethyl)-3-hydroxy-5-(3,4-dihydroxyphenyl)pentyl]beta-D-glucopyranoside C25H34O10 PQPQHRILMGMCBX-ULBMCJIESA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(c(c2)O)O)O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-18(9-4-14-1-6-16(27)7-2-14)12-17(28)8-3-15-5-10-19(29)20(30)11-15/h1-2,5-7,10-11,17-18,21-33H,3-4,8-9,12-13H2/t17-,18-,21-,22-,23+,24-,25-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R,5R)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 494.22 11005529 CHEMBL458900 BXGC0013517 atractyloside C30H46O16S2.2K IUCNQFHEWLYECJ-NZWIRVDUSA-L OC[C@H]1O[C@H](O[C@@H]2C[C@@H](C(=O)[O-])[C@@H]3[C@](C2)(C)C2CC[C@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)O)OC(=O)CC(C)C.[K+].[K+] InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);; 724.21 28733 BXGC0013518 (?)-Carvotanacetone C10H16O WPGPCDVQHXOMQP-SECBINFHSA-N CC([C@@H]1CC=C(C(=O)C1)C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1 (5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one 152.12 10888107 BXGC0013519 (-)-Medicocarpin C22H24O9 PVEMGMOWXQUWRD-NJAOXFEXSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2ccc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 432.14 23724664 CHEMBL517330 BXGC0013520 n.a C20H22O7 XOIYYFFWMNRCSJ-IBGZPJMESA-N COC(=O)C(=CCc1ccc(cc1O)O)[C@H](Cc1ccc(cc1O)O)OC InChI=1S/C20H22O7/c1-26-19(9-13-4-7-15(22)11-18(13)24)16(20(25)27-2)8-5-12-3-6-14(21)10-17(12)23/h3-4,6-8,10-11,19,21-24H,5,9H2,1-2H3/t19-/m0/s1 374.14 BXGC0013521 n.a C35H43ClN2O8 LFFZZUVEDYUSEH-JVQJDRCSSA-N CC[C@@H]([C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](Cc2ccc(c(c2)Cl)OC)N=C(/C=C/C[C@H](OC1=O)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C)O)C InChI=1S/C35H43ClN2O8/c1-6-20(2)30-35(42)44-27(22(4)31-32(45-31)24-11-8-7-9-12-24)13-10-14-29(39)38-26(33(40)37-19-21(3)34(41)46-30)18-23-15-16-28(43-5)25(36)17-23/h7-12,14-17,20-22,26-27,30-32H,6,13,18-19H2,1-5H3,(H,37,40)(H,38,39)/b14-10+/t20-,21+,22-,2 (3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 654.27 10794382 BXGC0013522 n.a C37H42O13 GRJMOLWUEHJNNM-FPJSXKKWSA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H]([C@H]3OC(=O)C)C(O2)(C)C)OC(=O)C InChI=1S/C37H42O13/c1-20-18-27(45-21(2)38)30(47-23(4)40)36(19-44-33(42)25-14-10-8-11-15-25)32(49-34(43)26-16-12-9-13-17-26)29(46-22(3)39)28-31(48-24(5)41)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29+,30+,31-,32+,36+,37-/m1/s1 694.26 BXGC0013523 Sagittariol C19H32O2 YJLWCUHAERZZBY-VCCMTOOWSA-N C=C[C@@](CC1C(=CCC2C1(C)CCCC2(C)C)CO)(O)C InChI=1S/C19H32O2/c1-6-18(4,21)12-15-14(13-20)8-9-16-17(2,3)10-7-11-19(15,16)5/h6,8,15-16,20-21H,1,7,9-13H2,2-5H3/t15?,16?,18-,19?/m0/s1 (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol 292.24 5321053 BXGC0013524 Methyl 2alpha-hydroxyursolate C31H50O4 BRZWXKGDPAZBLF-WDIULGROSA-N COC(=O)[C@@]12CC[C@H]([C@@H](C2C2=CCC3[C@@]([C@@]2(CC1)C)(C)CCC1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)C)C InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22?,23?,24?,25+,28+,29-,30-,31+/m1/s1 methyl (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 486.37 11540363 BXGC0013525 6alpha-[4-O-[(E)-3-(3-Methoxy-4-hydroxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-4,4a,5,6-tetrahydro-4aalpha-hydroxy-5beta-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one C26H30O13 YZIHSPLEUDRBMV-YXSMRIAXSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O InChI=1S/C26H30O13/c1-3-14-24(36-12-15-23(32)35-9-8-26(14,15)33)39-25-21(31)20(30)22(18(11-27)37-25)38-19(29)7-5-13-4-6-16(28)17(10-13)34-2/h3-7,10,12,14,18,20-22,24-25,27-28,30-31,33H,1,8-9,11H2,2H3/b7-5+/t14-,18+,20+,21+,22+,24-,25-,26+/m0/s1 [(2R,3S,4R,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 550.17 101394760 BXGC0013526 n.a C21H26O10 VAWXDOOFPWDVPC-XQGMFAHKSA-N OC/C(=C\Cc1c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)C)/C InChI=1S/C21H26O10/c1-9(7-22)3-4-11-13(6-14-16(17(11)25)12(24)5-10(2)29-14)30-21-20(28)19(27)18(26)15(8-23)31-21/h3,5-6,15,18-23,25-28H,4,7-8H2,1-2H3/b9-3-/t15-,18-,19+,20-,21-/m1/s1 5-hydroxy-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 438.15 70686987 CHEMBL2087919 BXGC0013527 quadranoside IV C36H58O10 OEGYWKLSOORPGU-SXLQXSQGSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 650.4 10372074 CHEMBL500352 BXGC0013528 Tetrandrine N2'-oxide C38H42N2O7 XOKSQIGOCSEXEF-NGYPEZQGSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(=O)([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C InChI=1S/C38H42N2O7/c1-39-15-13-26-21-35(44-5)37(45-6)38-36(26)29(39)17-24-9-12-31(42-3)33(19-24)46-27-10-7-23(8-11-27)18-30-28-22-34(47-38)32(43-4)20-25(28)14-16-40(30,2)41/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40?/m0/s1 638.3 44559015 CHEMBL510782 BXGC0013529 n.a C14H12NO6 YWGAQQCCBWWPBN-UHFFFAOYSA-N CN1[CH]C=CC(=C1)C(=O)Oc1c(O)cc(cc1O)C(=O)O InChI=1S/C14H12NO6/c1-15-4-2-3-8(7-15)14(20)21-12-10(16)5-9(13(18)19)6-11(12)17/h2-7,16-17H,1H3,(H,18,19) 291.07 BXGC0013530 polypodine B C27H44O8 GMFLGNRCCFYOKL-ACCCYTKYSA-N O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1 (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one 496.3 441833 CHEMBL502028 BXGC0013531 n.a C33H38O9 GITYGECAVAWXHS-DNUMGFMBSA-N CC(=CCc1c2O[C@]34[C@@H](C(=O)c2c(c2c1OC(C)(C)C=C2)O)[C@@H](O)[C@@H]1C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C1=O)(C)C)C InChI=1S/C33H38O9/c1-15(2)8-9-18-26-17(11-12-30(4,5)40-26)23(34)21-25(36)22-24(35)19-14-20-31(6,7)42-32(28(19)37,13-10-16(3)29(38)39)33(20,22)41-27(18)21/h8,10-12,19-20,22,24,34-35H,9,13-14H2,1-7H3,(H,38,39)/b16-10-/t19-,20-,22+,24-,32-,33-/m0/s1 578.25 BXGC0013532 Protoveratrin C41H63NO14 HYTGGNIMZXFORS-ISIRUOLJSA-N CCC(C(=O)O[C@H]1[C@H](O)C2C(C3[C@]1(O)C1C(OC(=O)C)C(OC(=O)C)C4[C@]5([C@]1(C3)O[C@]4(O)C(CC5)OC(=O)C(CC)(O)C)C)CN1C(C2(C)O)CCC(C1)C)C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19?,20?,23?,24?, 793.42 51027899 BXGC0013533 3-Oxo-11-methoxytabersonine C22H24N2O4 GAFRJVYOKFJQKI-UHFFFAOYSA-N COc1ccc2c(c1)NC1=C(C(=O)OC)C(C3C4C21CCN4C(=O)C=C3)CC InChI=1S/C22H24N2O4/c1-4-13-14-6-8-17(25)24-10-9-22(20(14)24)15-7-5-12(27-2)11-16(15)23-19(22)18(13)21(26)28-3/h5-8,11,13-14,20,23H,4,9-10H2,1-3H3 380.17 5320331 BXGC0013534 Myricanol glucoside C27H36O10 NPSYWDNXSMBWKP-RODRUXPLSA-N OC[C@H]1O[C@@H](Oc2c3CCCCC(O)CCc4cc(c(c3)c(c2OC)OC)c(O)cc4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3/t16?,20-,21-,22+,23-,27+/m1/s1 520.23 11968788 BXGC0013535 Zygophyloside B C42H66O14 QRVJUIRVDGCRAH-KZNIDIGNSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,2 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro 794.45 44567011 CHEMBL505504 BXGC0013536 n.a C20H30O3 DYYYQLXAGIXUGM-JHZATVQFSA-N O[C@@H]1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16-,17+,20+/m0/s1 (3E,5R)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one 318.22 92983345 BXGC0013537 levistolide A C24H28O4 UBBRXVRQZJSDAK-ZJHGLIIDSA-N CCC/C=C/1\OC(=O)C2=C1CC[C@@H]1[C@H]2[C@]23CC[C@@H]1C=C3C(=O)O/C/2=C\CCC InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1 380.2 70698035 BXGC0013538 Kushenol N C26H30O7 QKEDJCCCNZWOBS-BZBXLLDXSA-N COc1cc(O)c(c2c1C(=O)[C@@H](O)[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3/t15-,24-,26-/m1/s1 (2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 454.2 102004822 BXGC0013539 Taccalonolide L C36H46O15 PKCWGPIJGQKWGE-UHFFFAOYSA-N OCC(=O)OC1C(OC(=O)C)C2(C)C(C3C1C1(C)C(OC(=O)C)C4OC4CC1C(=O)C3O)C(C1C2C(C)C=C2C1(C)C(C)(O)C(=O)O2)OC(=O)C InChI=1S/C36H46O15/c1-12-9-18-35(7,36(8,45)32(44)50-18)24-21(12)34(6)22(28(24)46-13(2)38)20-23(29(51-19(41)11-37)31(34)48-15(4)40)33(5)16(25(42)26(20)43)10-17-27(49-17)30(33)47-14(3)39/h9,12,16-17,20-24,26-31,37,43,45H,10-11H2,1-8H3 718.28 5321590 BXGC0013540 n.a C35H52O14 OWJGPKODAQRZIX-WGALMZEGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C=O)O)O InChI=1S/C35H52O14/c1-16-29(25(39)27(41)31(43)46-16)49-32-28(42)26(40)30(23(13-36)48-32)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,15-16,18-23,25-32,36,39-44H,3-10,12-14H2,1-2H3/t16-,18+,19+,20-,21+,22-, 696.34 BXGC0013541 phenylacetaldehyde C8H8O DTUQWGWMVIHBKE-PXLNOETPSA-N [13C](=O)([2H])Cc1ccccc1 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2/i7+1D 1-deuterio-2-phenylethanone 120.06 10441698 BXGC0013542 Lilac aldehyde C C10H16O2 YPZQHCLBLRWNMJ-OPRDCNLKSA-N O=C[C@H]([C@H]1CC[C@@](O1)(C)C=C)C InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10-/m1/s1 (2S)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propanal 168.12 16667664 BXGC0013543 pentadeca-2,14-dienal C15H26O GNRUODIJARTZQU-UHFFFAOYSA-N C=CCCCCCCCCCCC=CC=O InChI=1S/C15H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2,13-15H,1,3-12H2 pentadeca-2,14-dienal 222.2 71348716 BXGC0013544 Naphthalen-1-Amine C10H9N RUFPHBVGCFYCNW-UHFFFAOYSA-N Nc1cccc2c1cccc2 InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 naphthalen-1-amine 143.07 8640 CHEMBL57394 BXGC0013545 n.a C36H40N2O8 JRZMRXGXGXQDFH-YNXRVEAYSA-N CC(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1N=C(c1ccccc1N)O)C(=C3)C)C2=O)C InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(17-45-20(3)39)29(40)36(35,44)31(18)46-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24+,25-,28+,29-,31 628.28 45271785 CHEMBL552708 BXGC0013546 n.a C16H14O7 QCUVZXMNVYCAAJ-XJKSGUPXSA-N CO[C@H]1CC(=O)C=C[C@]1(O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C16H14O7/c1-22-13-6-8(17)2-3-16(13,21)14-7-11(20)15-10(19)4-9(18)5-12(15)23-14/h2-5,7,13,18-19,21H,6H2,1H3/t13-,16+/m0/s1 318.07 BXGC0013547 Japoangelol C C33H38O7 PZHIVNBTNDVCEU-VBKFSLOCSA-N CCCCCCC/C=C\C(OC(C(COc1c2ccoc2cc2c1ccc(=O)o2)O)(C)C)C#CC#CC(C=C)O InChI=1S/C33H38O7/c1-5-7-8-9-10-11-12-16-25(17-14-13-15-24(34)6-2)40-33(3,4)30(35)23-38-32-26-18-19-31(36)39-29(26)22-28-27(32)20-21-37-28/h6,12,16,18-22,24-25,30,34-35H,2,5,7-11,23H2,1,3-4H3/b16-12- 4-[2-hydroxy-3-[(9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one 546.26 10554599 BXGC0013548 Campherenone C15H24O UTVLNNVHVYZXEC-UHFFFAOYSA-N CC(=CCCC1(C)C2CCC1(C)C(=O)C2)C InChI=1S/C15H24O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12H,5,7-10H2,1-4H3 4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-one 220.18 5315646 BXGC0013549 n.a C22H28O7 BPJCFHARVKYGQI-VXQACOIFSA-N C=C[C@]1(C)CC(=O)[C@@H]2[C@](C1=O)(O)[C@@H](O)C[C@H]1[C@@]2(C)C=C(OC(=O)C)C(=O)C1(C)C InChI=1S/C22H28O7/c1-7-20(5)9-12(24)16-21(6)10-13(29-11(2)23)17(26)19(3,4)14(21)8-15(25)22(16,28)18(20)27/h7,10,14-16,25,28H,1,8-9H2,2-6H3/t14-,15+,16+,20-,21-,22-/m1/s1 404.18 BXGC0013550 Kaempferol-7-rhamnoside C21H20O10 HQNOUCSPWAGQND-GKLNBGJFSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 25079965 50331857 CHEMBL1289337 BXGC0013551 n.a C30H46O4 AQSQZYRCGPMIGT-ABAOYDBWSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC(C)(C)C(=O)C1)C)C InChI=1S/C30H46O4/c1-17-18(31)9-10-19-26(4)11-12-28(6)21-14-25(2,3)23(33)15-27(21,5)24(34)16-29(28,7)20(26)13-22(32)30(17,19)8/h17,19-22,32H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m0/s1 (4aS,6aR,6aR,6bS,8R,8aS,9R,12aS,14aS,14bS)-8-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-4,6,6b,7,8,9,11,12,12a,13,14,14b-dodecahydro-1H-picene-3,5,10-trione 470.34 15109247 CHEMBL490988 BXGC0013552 1alpha,6beta,7beta,14beta,15beta-Pentahydroxy-7alpha,20-epoxy-ent-kaur-16-ene C20H30O6 XWWQJYXCACMZIO-AHORZVRYSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)([C@@H]2O)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15+,16-,18+,19-,20+/m0/s1 366.2 139078207 BXGC0013553 1-((2-(acetylamino)-2-carboxyethyl)thio)-2-amino-3-oxo-8-carboxyl-3H-phenoxiazine C18H15N3O7S KUPQDUIOULXTJZ-JTQLQIEISA-N CC(=N[C@H](C(=O)O)CSc1c2nc3cc(ccc3oc2cc(=O)c1N)C(=O)O)O InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/t10-/m0/s1 9-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-8-amino-7-oxophenoxazine-2-carboxylic acid 417.06 49866209 CHEMBL1224597 BXGC0013554 Isoleurosine C46H58N4O8 AGKYIOIIEPFTEV-NURSKSIHSA-N CC[C@H]1CN2CCc3c([C@@](C[C@H](C1)C2)(C(=O)OC)c1cc2c(cc1OC)N(C1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c3cccc1 InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15, 794.43 11767947 BXGC0013555 Torilin C22H34O5 VUGXECYJWAHENH-PQWQBGBSSA-N C/C=C(\C(=O)O[C@@H]1C[C@H](C)C2C(C[C@@H]1C(OC(=O)C)(C)C)C(C(=O)C2)C)/C InChI=1S/C22H34O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13-14,16-18,20H,9-11H2,1-7H3/b12-8-/t13-,14?,16?,17?,18-,20+/m0/s1 [(4S,6R,7S)-7-(2-acetyloxypropan-2-yl)-1,4-dimethyl-2-oxo-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate 378.24 5321981 BXGC0013556 Isotanshinone IIA C19H18O3 QHGPIJMPUOVBOL-UHFFFAOYSA-N O=C1c2c3CCCC(c3ccc2C(=O)c2c1occ2C)(C)C InChI=1S/C19H18O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,9H,4-5,8H2,1-3H3 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione 294.13 626354 BXGC0013557 Alpinetin C16H14O4 QQQCWVDPMPFUGF-CYBMUJFWSA-N COc1cc(O)cc2c1C(=O)C[C@@H](O2)c1ccccc1 InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m1/s1 (2R)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one 270.09 821279 BXGC0013558 n.a C15H16O9 MMPBHSBVPREJQC-DPXQDECBSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc3c2oc(=O)cc3)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10+,11+,12-,15+/m1/s1 340.08 BXGC0013559 Peonidin 3-(6''-malonylglucoside) C25H24O14 CKJPGRXYFVEMFF-PMCHZXOLSA-O COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC(COC(=O)CC(=O)O)[C@H](C(C1O)O)O)O InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18?,21-,22?,23?,25-/m1/s1 3-[[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 550.13 44256848 BXGC0013560 n.a C22H30O5 RBWTYFVLDDBBPV-FYYUJBKDSA-N O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2OC(=O)C)OC(=O)C)C InChI=1S/C22H30O5/c1-12(23)26-20-11-19-18-6-4-14-10-15(25)5-7-16(14)17(18)8-9-22(19,3)21(20)27-13(2)24/h10,16-21H,4-9,11H2,1-3H3/t16-,17+,18+,19-,20-,21-,22-/m0/s1 374.21 BXGC0013561 n.a C23H33NO2 OYLWPOLNGAYAOO-HYVCAIAMSA-N O=C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@@H]2[C@@H](N(C)C)C)CCC1=CC(=O)C=C[C@]31C InChI=1S/C23H33NO2/c1-15(24(3)4)19-7-8-21-18-6-5-16-13-17(26)9-11-22(16,2)20(18)10-12-23(19,21)14-25/h9,11,13-15,18-21H,5-8,10,12H2,1-4H3/t15-,18-,19+,20+,21-,22-,23-/m0/s1 355.25 BXGC0013562 (S)-5,7-Dihydroxy-6-Prenylflavanone C20H20O4 UOWOIGNEFLTNAW-KRWDZBQOSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccccc1)C InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10,17,21,23H,9,11H2,1-2H3/t17-/m0/s1 (2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 324.14 6546086 50394652 CHEMBL2165236 BXGC0013563 S-(4-Hydroxybenzyl)glutathione C17H23N3O7S GZQWDMACVJFPRW-STQMWFEESA-N OC(=O)CN=C([C@@H](N=C(CC[C@@H](C(=O)O)N)O)CSCc1ccc(cc1)O)O InChI=1S/C17H23N3O7S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-28-8-10-1-3-11(21)4-2-10/h1-4,12-13,21H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1 (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-hydroxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid 413.13 10364396 BXGC0013564 Glechomanolide C15H20O2 SLGKCOCDZZQQLY-NXAIOARDSA-N C/C/1=C\CC/C(=C/CC2=C(C(=O)OC2C1)C)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3/b10-7+,11-6+ (5E,9E)-3,6,10-trimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one 232.15 5281466 BXGC0013565 Glaucoside C C41H62O15 BRAQGYOYQRQKSH-LCBPFCOWSA-N CO[C@@H]1C[C@H](O[C@H]([C@@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20+ 794.41 101244247 BXGC0013566 n.a C15H22O5 CDHVUVGZJHHASH-QJEBFHEISA-N OC[C@@H]([C@@H]1[C@@H]2OC(=O)[C@H]1[C@H]1[C@]3([C@@H]2O)C[C@@]3(CC1)CO)C InChI=1S/C15H22O5/c1-7(4-16)9-10-8-2-3-14(6-17)5-15(8,14)12(18)11(9)20-13(10)19/h7-12,16-18H,2-6H2,1H3/t7-,8-,9-,10-,11-,12+,14-,15-/m0/s1 282.15 BXGC0013567 pseudohygroline C8H17NO CWMYODFAUAJKIV-UHFFFAOYSA-N CC(CC1CCCN1C)O InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3 1-(1-methylpyrrolidin-2-yl)propan-2-ol 143.13 270601 BXGC0013568 .alpha.-Cyperone C15H22O KUFXJZXMWHNCEH-CVRLYYSRSA-N CC(=C)C1CC[C@@]2(C(=C(C)C(=O)CC2)C1)C InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12?,15-/m0/s1 (4aS)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 218.17 89528182 BXGC0013569 23,24,25,26,27-Pentanor-5alpha-lanosta-8-ene-3beta,22-diol C25H42O2 IMSLBKHRWPJCJZ-JILLZZLSSA-N OC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C25H42O2/c1-16(15-26)17-9-13-25(6)19-7-8-20-22(2,3)21(27)11-12-23(20,4)18(19)10-14-24(17,25)5/h16-17,20-21,26-27H,7-15H2,1-6H3/t16-,17-,20+,21+,23-,24-,25+/m1/s1 (3S,5R,10S,13R,14R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 374.32 101282628 BXGC0013570 n.a C17H28O4 AXFCXVIWQKROFQ-IGGMFFKTSA-N C=C[C@@](C[C@@H](/C=C(/C[C@@H](C=C(C)C)OC(=O)C)\C)O)(O)C InChI=1S/C17H28O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,15-16,19-20H,1,10-11H2,2-6H3/b13-9+/t15-,16-,17+/m1/s1 296.2 BXGC0013571 Diplopyrone C10H12O4 YMKWNRDVGOVSHY-MAUMQABQSA-N O=C1C=C[C@@H]2[C@@H](O1)C=C[C@H](O2)[C@@H](O)C InChI=1S/C10H12O4/c1-6(11)7-2-3-9-8(13-7)4-5-10(12)14-9/h2-9,11H,1H3/t6-,7-,8+,9-/m0/s1 (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one 196.07 637192 BXGC0013572 O-Methylsinapic acid C12H14O5 YTFVRYKNXDADBI-PLNGDYQASA-N COc1cc(/C=C\C(=O)O)cc(c1OC)OC InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4- (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid 238.08 1715138 BXGC0013573 Inophyllum G-1 C25H24O5 NDJILOHYAHLIPO-CTKLGVQLSA-N C[C@H]1Oc2c3c(O[C@@H]4[C@H]3C4(C)C)c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1 InChI=1S/C25H24O5/c1-11-12(2)28-23-17-19-24(25(19,3)4)30-21(17)16-14(13-8-6-5-7-9-13)10-15(26)29-22(16)18(23)20(11)27/h5-12,19-20,24,27H,1-4H3/t11-,12+,19-,20-,24+/m0/s1 404.16 10319040 CHEMBL129992 BXGC0013574 (3R,3aS,7R,10E,11aS)-3,10-Dimethyl-6-methylene-7-hydroxy-2,3,3a,4,5,6,7,8,9,11a-decahydrocyclodeca[b]furan-2-one C15H22O3 LEXBBZCFWJNTGC-PCUPICAESA-N C/C/1=C\[C@H]2OC(=O)[C@@H]([C@@H]2CCC(=C)[C@@H](CC1)O)C InChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,11-14,16H,2,4-7H2,1,3H3/b9-8+/t11-,12+,13-,14-/m1/s1 (3R,3aS,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one 250.16 13821246 BXGC0013575 Japonicumin C C30H52O5 WIYNNRAMPXOSHH-ALKAMXOTSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@](C1)(O)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)C InChI=1S/C30H52O5/c1-25(2)19-8-14-30(35)16-26(3)11-7-20-27(4,12-10-23(34)29(20,6)17-31)21(26)15-18(32)24(30)28(19,5)13-9-22(25)33/h18-24,31-35H,7-17H2,1-6H3/t18-,19+,20-,21+,22-,23-,24-,26+,27+,28+,29-,30+/m1/s1 492.38 101408072 BXGC0013576 Triptersinin H C35H37NO14 URQPCKDYFMWKKX-ZKJURUQPSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3cccnc3)[C@H]([C@]3([C@@]1(OC2(C)C)[C@@](C)(O)CC[C@@H]3OC(=O)c1ccoc1)COC(=O)C)OC(=O)c1ccoc1 InChI=1S/C35H37NO14/c1-19(37)45-18-34-24(47-30(40)22-9-13-43-16-22)8-11-33(5,42)35(34)27(46-20(2)38)25(32(3,4)50-35)26(48-29(39)21-7-6-12-36-15-21)28(34)49-31(41)23-10-14-44-17-23/h6-7,9-10,12-17,24-28,42H,8,11,18H2,1-5H3/t24-,25+,26+,27+,28+,33-,34-,35-/ 695.22 71524361 CHEMBL2335697 BXGC0013577 6Z,9Z-Nonadecadiene C19H36 CHDWJDUCMSJPPJ-OHNCOSGTSA-N CCCCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C19H36/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18H2,1-2H3/b13-11-,19-17- (6Z,9Z)-nonadeca-6,9-diene 264.28 14701065 BXGC0013578 n.a C36H52O13 NXJOCELNFPGKIV-OBKWUGBJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23- 692.34 BXGC0013579 (4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one C30H50O OFMXGFHWLZPCFL-NFRXNELWSA-N O=C1CC[C@H]2[C@]([C@H]1C)(C)CC[C@@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23+,24+,26+,27+,28-,29+,30-/m0/s1 (4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 426.39 7067822 BXGC0013580 1,1-Dibromo-3-iodoacetone C3H3Br2IO UDPFVNCNMONXIZ-UHFFFAOYSA-N ICC(=O)C(Br)Br InChI=1S/C3H3Br2IO/c4-3(5)2(7)1-6/h3H,1H2 1,1-dibromo-3-iodopropan-2-one 339.76 23426733 BXGC0013581 Isotetrandrine C38H42N2O6 WVTKBKWTSCPRNU-IHLOFXLRSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1 622.3 5351212 50292468 CHEMBL504757 BXGC0013582 Curcumin C21H20O6 ZIUSSTSXXLLKKK-KOBPDPAPSA-N COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13- (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one 368.13 5281767 191758 CHEMBL116438 BXGC0013583 8,11,14-octadecatrienoic acid C18H30O2 CTMZJQAVRYEWHS-UHFFFAOYSA-N CCCC=CCC=CCC=CCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-8,10-11H,2-3,6,9,12-17H2,1H3,(H,19,20) octadeca-8,11,14-trienoic acid 278.22 21015 BXGC0013584 n.a C22H30O7 MPKJVOULXZBGDT-PLFXRZADSA-N COC1=CC(C)C2[C@@](C1=O)(C)C1C3OCOC3[C@@H]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)C InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10?,11-,12?,14+,16?,17?,18?,20-,21+,22+/m0/s1 406.2 5320568 BXGC0013585 n.a C23H32NO9 JYCIHINDEPKHOH-CKNKCFPQSA-N C/C=C/1\C(=O)O[C@H]2CC[N@+]3(O[C@@H]2C(=CC3)OCC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C)C InChI=1S/C23H32NO9/c1-7-16-20(30-14(3)25)13(2)23(5,32-15(4)26)19(27)12-29-17-8-10-24(6)11-9-18(21(17)33-24)31-22(16)28/h7-8,13,18,20-21H,9-12H2,1-6H3/q+1/b16-7-/t13-,18-,20-,21+,23-,24-/m0/s1 466.21 BXGC0013586 n.a C18H26O4 KCFAQTZVEDBYAS-FEDFCMBSSA-N COC/C/1=C/CCC(=C)[C@H]2[C@@H](CC1=O)[C@@](C2)(C)COC(=O)C InChI=1S/C18H26O4/c1-12-6-5-7-14(10-21-4)17(20)8-16-15(12)9-18(16,3)11-22-13(2)19/h7,15-16H,1,5-6,8-11H2,2-4H3/b14-7-/t15-,16+,18+/m0/s1 306.18 BXGC0013587 Albizziine C4H9N3O3 GZYFIMLSHBLMKF-UHFFFAOYSA-N OC(=N)NCC(C(=O)O)N InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10) 2-amino-3-(carbamoylamino)propanoic acid 147.06 348153 CHEMBL1330613 BXGC0013588 Epipachysamine D C30H46N2O SFKPSOAYNYYOLN-IBWRYCSWSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N=C(c1ccccc1)O)C)C InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33)/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1 N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide 450.36 10433924 50412078 CHEMBL136933 BXGC0013589 gamma-Elemene C15H24 BQSLMQNYHVFRDT-CABCVRRESA-N C=C[C@@]1(C)CCC(=C(C)C)C[C@@H]1C(=C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m1/s1 (1R,2R)-1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane 204.19 12309452 BXGC0013590 Cornusiin G C75H56O48 VYQQXFBYXXDDMI-GBDOURBHSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@@H]([C@H]([C@@H]4OC(=O)c4c(c3c(c2O)O)c(O)c(c(c4)O)O)OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)118-61-55(99)42(115-74(122-69(107)22-9-35(84)50(94)36(85)10-22)63(61)120-67(105)20-5-31(80)48(92)32(81)6-20)16-112-72(110)26-14-40(89)53(97)58(102)59(26)114-41-15-25-45(57(101)54(41)98)44-24(13-39(88) 1724.19 102061533 BXGC0013591 Crotafuran B C19H14O5 RRVLNZLJKIPESL-LIRRHRJNSA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2cc(o1)C(=O)C InChI=1S/C19H14O5/c1-9(20)16-7-13-15(23-16)5-4-11-14-8-22-17-6-10(21)2-3-12(17)19(14)24-18(11)13/h2-7,14,19,21H,8H2,1H3/t14-,19-/m0/s1 322.08 10358740 CHEMBL267742 BXGC0013592 7-Methoxychamanetin C23H20O5 YPZIHZGUQNBTAR-FQEVSTJZSA-N COc1cc(O)c2c(c1Cc1ccccc1O)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C23H20O5/c1-27-21-13-19(26)22-18(25)12-20(14-7-3-2-4-8-14)28-23(22)16(21)11-15-9-5-6-10-17(15)24/h2-10,13,20,24,26H,11-12H2,1H3/t20-/m0/s1 (2S)-5-hydroxy-8-[(2-hydroxyphenyl)methyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 376.13 56682299 CHEMBL1835967 BXGC0013593 dendrobine C16H25NO2 RYAHJFGVOCZDEI-HJRIULOKSA-N CC([C@H]1[C@H]2C(=O)O[C@@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3CN1C)C)C InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12+,13+,14-,16+/m1/s1 263.19 3037126 BXGC0013594 n.a C20H30O2 NAXNFKLYIAMLNJ-AENSMRSESA-N CC1=C[C@H]2CC[C@@H]3[C@@]([C@]42C[C@@H]1CC4)(C)CCC[C@@]3(C)C(=O)O InChI=1S/C20H30O2/c1-13-11-15-5-6-16-18(2,17(21)22)8-4-9-19(16,3)20(15)10-7-14(13)12-20/h11,14-16H,4-10,12H2,1-3H3,(H,21,22)/t14-,15+,16-,18+,19+,20-/m0/s1 302.22 BXGC0013595 Jugnaphthalenoside A C23H20O12 QZMAMORONKZFIO-PQYCZKCXSA-N OC[C@H]1O[C@@H](Oc2cc3c(c4c2c(O)ccc4)oc(=O)c2c3c(O)c(O)c(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H20O12/c24-6-13-17(28)19(30)20(31)23(34-13)33-12-5-8-14-9(4-11(26)16(27)18(14)29)22(32)35-21(8)7-2-1-3-10(25)15(7)12/h1-5,13,17,19-20,23-31H,6H2/t13-,17-,19+,20-,23-/m1/s1 1,8,9,10-tetrahydroxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[1,2-c]isochromen-6-one 488.1 60149145 BXGC0013596 Licoflavanone C20H20O5 CGKWSLSAYABZTL-SFHVURJKSA-N CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3/t18-/m0/s1 (2S)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 340.13 14218028 BXGC0013597 Sappanin C12H10O4 GHPSCBAZRWEYJT-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1ccc(c(c1)O)O InChI=1S/C12H10O4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6,13-16H 4-(2,4-dihydroxyphenyl)benzene-1,2-diol 218.06 5321124 BXGC0013598 Protosappaninadimethylacetal C17H18O6 SVSDBMDJWUPWHK-UHFFFAOYSA-N COC1(OC)COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O InChI=1S/C17H18O6/c1-21-17(22-2)8-10-5-14(19)15(20)7-13(10)12-4-3-11(18)6-16(12)23-9-17/h3-7,18-20H,8-9H2,1-2H3 318.11 11347693 CHEMBL2207726 BXGC0013599 p-methoxyphenylpropionic acid C10H12O3 KBDLTYNZHQRMQC-UHFFFAOYSA-N COc1ccc(cc1)C(C(=O)O)C InChI=1S/C10H12O3/c1-7(10(11)12)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3,(H,11,12) 2-(4-methoxyphenyl)propanoic acid 180.08 257576 CHEMBL370087 BXGC0013600 5,7-dihydroxy-2-n-pentacosanylchromen-4-one C34H56O4 NWFSQPMWHJQKSF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C34H56O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-28-32(37)34-31(36)26-29(35)27-33(34)38-30/h26-28,35-36H,2-25H2,1H3 528.42 129882287 BXGC0013601 2,4,6,3',5'-Pentahydroxybenzophenone C13H10O6 UQRUMZDBXRBEPM-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)C(=O)c1cc(O)cc(c1)O InChI=1S/C13H10O6/c14-7-1-6(2-8(15)3-7)13(19)12-10(17)4-9(16)5-11(12)18/h1-5,14-18H (3,5-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone 262.05 19910294 50327909 CHEMBL1256380 BXGC0013602 n.a C23H39NO2 VCWPWIIAWRHOAN-WKDAKXDRSA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N=C(O)C)C)C)C InChI=1S/C23H39NO2/c1-14(24-15(2)25)19-7-8-20-18-6-5-16-13-17(26)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16-21,26H,5-13H2,1-4H3,(H,24,25)/t14-,16-,17+,18-,19+,20-,21-,22-,23+/m0/s1 361.3 BXGC0013603 ethyl sinapate C13H16O5 DMQNLOWHFHPWEA-AATRIKPKSA-N CCOC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C13H16O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h5-8,15H,4H2,1-3H3/b6-5+ ethyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 252.1 6439771 CHEMBL3580736 BXGC0013604 Dehydrocholesterol C27H44O UCTLRSWJYQTBFZ-DPPILSNQSA-N CC(CCC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24-,25-,26+,27-/m1/s1 (3S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 384.34 7568440 BXGC0013605 16alpha-Acetoxy-10beta-hydroxy-19-norasclepin C32H44O12 GTDWVHHOYGPTHH-AWNWBXKYSA-N CC(=O)O[C@@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(O)C[C@@H]1[C@@H](C2)O[C@H]2[C@](O1)(O)[C@@H](OC(=O)C)C[C@H](O2)C)O InChI=1S/C32H44O12/c1-15-9-25(42-17(3)34)32(38)28(40-15)43-22-11-19-5-6-21-20(30(19,36)12-23(22)44-32)7-8-29(4)27(18-10-26(35)39-14-18)24(41-16(2)33)13-31(21,29)37/h10,15,19-25,27-28,36-38H,5-9,11-14H2,1-4H3/t15-,19+,20+,21-,22-,23-,24-,25+,27+,28+,29-,30 620.28 11635846 BXGC0013606 13-Hydroxy-9,11-hexadecadienoic acid C16H28O3 MMCGXPYQSCQHMN-RXTIBHSBSA-N CCCC(/C=C\C=C/CCCCCCCC(=O)O)O InChI=1S/C16H28O3/c1-2-12-15(17)13-10-8-6-4-3-5-7-9-11-14-16(18)19/h6,8,10,13,15,17H,2-5,7,9,11-12,14H2,1H3,(H,18,19)/b8-6-,13-10- (9Z,11Z)-13-hydroxyhexadeca-9,11-dienoic acid 268.2 5318221 BXGC0013607 n.a C28H32O15 PAMXEQTZFGNGCU-NRLBVNAOSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H]([C@H]([C@@H]2O)O)Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-10-25(42-28-23(36)21(34)19(32)17(9-29)41-28)22(35)24(37)27(39-10)43-26-16(38-2)8-15-18(20(26)33)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19,21-25,27-30,32-37H,9H2,1-2H3/t10-,17-,19-,21+,22-,23-,24-,25-,27+,28+/m0/s1 608.17 BXGC0013608 Egonolpropanoate C22H22O6 XDGRTOUNCQCWMA-UHFFFAOYSA-N CCC(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2 InChI=1S/C22H22O6/c1-3-21(23)25-8-4-5-14-9-16-12-18(28-22(16)20(10-14)24-2)15-6-7-17-19(11-15)27-13-26-17/h6-7,9-12H,3-5,8,13H2,1-2H3 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl propanoate 382.14 56679786 CHEMBL1834813 BXGC0013609 Dihydrosecurinine C13H17NO2 WIZZYKKFXRFBKY-AKJDGMEZSA-N O=C1CC2=CCC3CC2(O1)[C@@H]1CCCCN31 InChI=1S/C13H17NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4,10-11H,1-3,5-8H2/t10?,11-,13?/m0/s1 219.13 5316736 BXGC0013610 n.a C51H80O20 MVHNUTHABCQEMA-KYACVQQQSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H80O20/c1-22-32(55)34(57)37(60)43(67-22)70-40-28(21-65-23(2)52)69-42(39(62)36(40)59)66-20-27-33(56)35(58)38(61)44(68-27)71-45(63)51-16-15-49(8)24(25(51)18-46(3,4)31(54)19-51)17-26(64-10)41-48(7)13-12-30(53)47(5,6)29(48)11-14-50(41,49)9/h17,22, 1012.52 BXGC0013611 isorhapontigenin C15H14O4 ANNNBEZJTNCXHY-NSCUHMNNSA-N COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ 5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol 258.09 5318650 CHEMBL110370 BXGC0013612 Etofylline C9H12N4O3 NWPRCRWQMGIBOT-UHFFFAOYSA-N OCCn1cnc2c1c(=O)n(C)c(=O)n2C InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione 224.09 1892 50025585 CHEMBL699 BXGC0013613 Viscumneoside VII C34H40O20 TZQLZVPXUSLRLJ-GMFFTIKUSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)C[C@](CC(=O)O)(O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(c(c1)OC)O InChI=1S/C34H40O20/c1-33(45,9-21(38)39)10-22(40)49-11-20-24(41)26(43)29(54-32-30(44)34(46,12-35)13-50-32)31(52-20)53-28-25(42)23-17(37)7-15(47-2)8-19(23)51-27(28)14-4-5-16(36)18(6-14)48-3/h4-8,20,24,26,29-32,35-37,41,43-46H,9-13H2,1-3H3,(H,38,39)/t20-,24- (3S)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 768.21 6324778 BXGC0013614 n.a C35H67NO10 ZGQGMSVUSQHADH-RUBAWHMHSA-N CCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@@H](CCC/C=C\CCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C35H67NO10/c1-3-5-7-9-11-13-14-15-17-18-20-22-27(38)30(40)26(25-45-35-33(43)32(42)31(41)29(24-37)46-35)36-34(44)28(39)23-21-19-16-12-10-8-6-4-2/h15,17,26-33,35,37-43H,3-14,16,18-25H2,1-2H3,(H,36,44)/b17-15-/t26-,27+,28+,29+,30-,31+,32-,33+,35+/m0 661.48 BXGC0013615 hirsutenol C C15H22O3 DNUNLBFMRIHNOC-JLGPQHSXSA-N OC[C@@]1(C)C[C@@H]2[C@@](C1)(O)CC1=CC(=O)[C@@H]([C@@]21C)C InChI=1S/C15H22O3/c1-9-11(17)4-10-5-15(18)7-13(2,8-16)6-12(15)14(9,10)3/h4,9,12,16,18H,5-8H2,1-3H3/t9-,12-,13-,14+,15+/m0/s1 (3R,3aR,3bS,5S,6aR)-6a-hydroxy-5-(hydroxymethyl)-3,3a,5-trimethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one 250.16 21672080 BXGC0013616 2-Ethyl-4,5-dimethylphenol C10H14O ZUDAICPAUJSPHK-UHFFFAOYSA-N CCc1cc(C)c(cc1O)C InChI=1S/C10H14O/c1-4-9-5-7(2)8(3)6-10(9)11/h5-6,11H,4H2,1-3H3 2-ethyl-4,5-dimethylphenol 150.1 247477 BXGC0013617 (3R,5R)-3-Acetoxy-5-Hydroxy-1,7-Bis(3,4-Dihydroxyphenyl)Heptane C21H26O7 LPQAWINMKZEZOZ-IAGOWNOFSA-N O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O InChI=1S/C21H26O7/c1-13(22)28-17(7-3-15-5-9-19(25)21(27)11-15)12-16(23)6-2-14-4-8-18(24)20(26)10-14/h4-5,8-11,16-17,23-27H,2-3,6-7,12H2,1H3/t16-,17-/m1/s1 [(3R,5R)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl] acetate 390.17 54577120 CHEMBL1824574 BXGC0013618 gerberinside C16H18O8 DXBGTODWNFZHCD-LMXXTMHSSA-N OC[C@H]1O[C@@H](Oc2cc(=O)oc3c2c(C)ccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O8/c1-7-3-2-4-8-12(7)9(5-11(18)22-8)23-16-15(21)14(20)13(19)10(6-17)24-16/h2-5,10,13-17,19-21H,6H2,1H3/t10-,13-,14+,15-,16-/m1/s1 5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 338.1 196468 BXGC0013619 octopinic acid C8H16N2O4 ZQKXJZFWRBQTIO-RITPCOANSA-N C[C@H](C(=O)O)N[C@H](C(=O)O)CCCN InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1 (2S)-5-amino-2-[[(1R)-1-carboxyethyl]amino]pentanoic acid 204.11 13748388 AQQ BXGC0013620 n.a C11H16O10S2 AAFVLPFGNUQZQZ-KOLCDFICSA-L OC[C@@H](S(=O)(=O)[O-])[C@@H](S(=O)(=O)O)c1cc(OC)c(c(c1)OC)[O-] InChI=1S/C11H16O10S2/c1-20-7-3-6(4-8(21-2)10(7)13)11(23(17,18)19)9(5-12)22(14,15)16/h3-4,9,11-13H,5H2,1-2H3,(H,14,15,16)(H,17,18,19)/p-2/t9-,11+/m1/s1 370 BXGC0013621 n.a C15H17NO3 OYGWMFMSZPRSPD-LBPRGKRZSA-N COc1c2C[C@H](Oc2nc2c1cccc2)C(O)(C)C InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m0/s1 259.12 12314371 BXGC0013622 2-Methyl-6-methylene-7-octen-3-one C10H16O IYFQOCPXUHQIMN-UHFFFAOYSA-N C=CC(=C)CCC(=O)C(C)C InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5,8H,1,4,6-7H2,2-3H3 2-methyl-6-methylideneoct-7-en-3-one 152.12 85845089 BXGC0013623 n.a C50H82O18 YVKBRGWBLOSUFH-LIUQNNJESA-N OC[C@@H]1O[C@H](OC[C@H]2C[C@@H](OC(=O)[C@@H]3C[C@H](C)[C@@H]([C@H]4[C@H]3C[C@@H](C)[C@@]3(C4=CC[C@H]4[C@@]3(C)CC[C@H]3[C@@]4(C)C[C@@H]([C@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C50H82O18/c1-20-13-26(25-14-21(2)50(8)27(33(25)22(20)3)9-10-32-47(5)16-28(53)43(62)48(6,19-52)31(47)11-12-49(32,50)7)44(63)66-29-15-24(35(55)38(58)36(29)56)18-64-45-41(61)39(59)42(30(17-51)67-45)68-46-40(60)37(57)34(54)23(4)65-46/h9,20-26,28-43,4 970.55 BXGC0013624 Glabrolide C30H44O4 SSHDNSCEQSPWIM-FVTWEACWSA-N O=C1C=C2[C@@H]3C[C@]4(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)OC4=O InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1 468.32 90479675 BXGC0013625 panaxatriol C30H52O4 QFJUYMMIBFBOJY-UXZRXANASA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 (3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 476.39 73599 CHEMBL3391893 BXGC0013626 Methyl 4-methylhexanoate C8H16O2 OTOLBWRSIUFKOJ-UHFFFAOYSA-N CCC(CCC(=O)OC)C InChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3 methyl 4-methylhexanoate 144.12 519893 BXGC0013627 Widdrol C15H26O BXGVVQADPFXGHD-CABCVRRESA-N C[C@]1(O)CC=C2[C@](CC1)(C)CCCC2(C)C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m1/s1 (7R,9aR)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol 222.2 11736203 BXGC0013628 n.a C12H17N4OS NRFUQFSJQZTSJH-UHFFFAOYSA-N CC1=C(CCO)S[CH]N1Cc1cnc([nH]c1=N)C InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15) 266.12 BXGC0013629 (3R)-3alpha-Acetoxy-3-(3,4-dimethoxybenzyl)-4beta-[3,4-(methylenedioxy)benzyl]dihydrofuran-2(3H)-one C23H24O8 AJJJAWBHPZAOKJ-GAJHUEQPSA-N COc1cc(ccc1OC)C[C@]1(OC(=O)C)C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C23H24O8/c1-14(24)31-23(11-16-5-6-18(26-2)20(10-16)27-3)17(12-28-22(23)25)8-15-4-7-19-21(9-15)30-13-29-19/h4-7,9-10,17H,8,11-13H2,1-3H3/t17-,23+/m0/s1 [(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate 428.15 14630580 BXGC0013630 n.a C45H76O19 WROHFEWGWYQNPP-KCDAGXIBSA-N OC[C@@H]1O[C@H](O[C@H]2C[C@H]3CC[C@H]4[C@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(O)CC[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t 920.5 BXGC0013631 trisnor-gamma-lactone C19H30O4 HXILYTQMWOYCAT-IONYDWJHSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CCC(=O)O2 InChI=1S/C19H30O4/c1-12-11-14(22-13(2)20)16-17(3,4)8-6-9-18(16,5)19(12)10-7-15(21)23-19/h12,14,16H,6-11H2,1-5H3/t12-,14-,16+,18+,19-/m1/s1 [(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxospiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] acetate 322.21 21668661 CHEMBL464481 BXGC0013632 1-Oxomiltirone C19H20O3 VPIMKJVQYOXHSS-UHFFFAOYSA-N CC(C1=Cc2ccc3c(c2C(=O)C1=O)C(=O)CCC3(C)C)C InChI=1S/C19H20O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10H,7-8H2,1-4H3 8,8-dimethyl-2-propan-2-yl-6,7-dihydrophenanthrene-3,4,5-trione 296.14 9971798 CHEMBL485479 BXGC0013633 Gravelliferone methyl ether C20H24O3 ITCYTGAJOJILCW-UHFFFAOYSA-N C=CC(c1cc2cc(CC=C(C)C)c(cc2oc1=O)OC)(C)C InChI=1S/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one 312.17 5317839 BXGC0013634 Isomelezitose C18H32O16 NIBVDXPSJBYJFT-HRUWSWHBSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 11306674 BXGC0013635 n.a C20H22O9 PZVKVKGBUIREFM-WOCWYEKDSA-N O[C@H]1CO[C@@H]([C@H]([C@@H]1O)O)Oc1cc(O)cc2c1CC[C@H](O2)c1ccc(c(c1)O)O InChI=1S/C20H22O9/c21-10-6-16-11(2-4-15(28-16)9-1-3-12(22)13(23)5-9)17(7-10)29-20-19(26)18(25)14(24)8-27-20/h1,3,5-7,14-15,18-26H,2,4,8H2/t14-,15-,18+,19-,20+/m0/s1 406.13 BXGC0013636 Terminaline C23H41NO2 QTNGLMWAVBOBLJ-RCFZRFIHSA-N O[C@H]1CC[C@]2([C@H]([C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1 (3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol 363.31 177562 CHEMBL2087212 BXGC0013637 13,18-dihydroeurycomanol C20H28O9 UWYRJXAFHUSILA-COVYVVSUSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@]3(O)OC[C@]41[C@@H](C2)OC(=O)[C@@H]([C@]4([C@H]([C@H]3O)C)O)O InChI=1S/C20H28O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-14,16,21-24,26-27H,5-6H2,1-3H3/t8-,9-,10-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1 412.17 101637224 BXGC0013638 strospeside C30H46O9 CPFNIKYEDJFRAT-VWPHWFBBSA-N CO[C@@H]1[C@@H](O)C(O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27?,28+,29-,30+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 550.31 20846200 BXGC0013639 Smiglaside B C46H50O22 JRGWEHCLTJUJTI-IYVIWEKNSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O[C@@]2(COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C46H50O22/c1-24(47)61-21-35-40(55)42(57)43(64-25(2)48)45(65-35)68-46(23-63-38(53)16-10-27-7-13-30(50)33(19-27)59-4)44(66-39(54)17-11-28-8-14-31(51)34(20-28)60-5)41(56)36(67-46)22-62-37(52)15-9-26-6-12-29(49)32(18-26)58-3/h6-20,35-36,40-45,49-51,5 [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3- 954.28 11972466 BXGC0013640 Phytolaccasaponin N-4 C48H74O21 ODARBAYTGJLCBX-WOSKTBFYSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2C(=O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H74O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22,24-40,4 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6 986.47 24770164 CHEMBL402231 BXGC0013641 13-Deacetylcanadensene C28H40O11 KSZOOYZKDSXGIR-CCFPQACYSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](O)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1O)OC(=O)C)\C)/OC(=O)C)OC(=O)C)C InChI=1S/C28H40O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14-/t20-,21-,22-,23-,24-,27+/m0/s1 [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate 552.26 6325022 BXGC0013642 isoschaftoside C26H28O14 OVMFOVNOXASTPA-VYUBKLCTSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 564.15 3084995 CHEMBL2437365 BXGC0013643 HANNOAENONE C27H34O11 VKCVPDRXEYKUOZ-JXMROGBWSA-N C/C=C(/C(=O)OC1C2OC(=O)C(C3C42COC(C4C2(C1C(=CC(=O)C2O)C)C)(C(C3C)O)O)OC(=O)C)\C InChI=1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+ 534.21 5476831 CHEMBL2006033 BXGC0013644 3aalpha,4,4aalpha,5,6,7,8,8a,9,9aalpha-Decahydro-5alpha-hydroxy-5,8abeta-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one C15H22O3 ZALRIXVWAYTYQJ-URFZWBKFSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCC[C@@]1(C)O InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12-,14-,15-/m1/s1 (3aR,4aR,5R,8aR,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 250.16 10060674 BXGC0013645 10-NONADECANONE C19H38O YUPOCHDBBHTUBJ-UHFFFAOYSA-N CCCCCCCCCC(=O)CCCCCCCCC InChI=1S/C19H38O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 nonadecan-10-one 282.29 10441 BXGC0013646 n.a C20H28O4 YNYHPBIGKWCFOA-GLMCPCGLSA-N CC(C1=CC(=O)[C@]([C@H]2[C@@H]1[C@@H]1C(=C[C@H]2[C@](C1=O)(C)O)C(C)C)(C)O)C InChI=1S/C20H28O4/c1-9(2)11-7-13-17-15(16(11)18(22)19(13,5)23)12(10(3)4)8-14(21)20(17,6)24/h7-10,13,15-17,23-24H,1-6H3/t13-,15+,16+,17-,19+,20+/m1/s1 332.2 BXGC0013647 N'-[3-(2-aminophenyl)-3-oxo-propyl]-N-[4-[[2-(1H-indol-3-yl)acetyl]amino]butyl]propanediamide C26H31N5O4 MGLJCVMZOZBUHA-UHFFFAOYSA-N OC(=NCCCCN=C(Cc1c[nH]c2c1cccc2)O)CC(=NCCC(=O)c1ccccc1N)O InChI=1S/C26H31N5O4/c27-21-9-3-1-8-20(21)23(32)11-14-30-26(35)16-25(34)29-13-6-5-12-28-24(33)15-18-17-31-22-10-4-2-7-19(18)22/h1-4,7-10,17,31H,5-6,11-16,27H2,(H,28,33)(H,29,34)(H,30,35) N'-[3-(2-aminophenyl)-3-oxopropyl]-N-[4-[[2-(1H-indol-3-yl)acetyl]amino]butyl]propanediamide 477.24 10096579 BXGC0013648 n.a C19H30O10 PKWMURGVCHGUKQ-NSIVTLKISA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(c(c2CCC(O)(C)C)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O10/c1-19(2,25)6-5-9-16(27-4)10(21)7-11(26-3)17(9)29-18-15(24)14(23)13(22)12(8-20)28-18/h7,12-15,18,20-25H,5-6,8H2,1-4H3/t12-,13-,14+,15-,18+/m1/s1 418.18 BXGC0013649 n.a C14H17NO6 ZKSZEJFBGODIJW-DHRKEOQWSA-N OC[C@@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11+,12+,13-,14+/m0/s1 (2R)-2-phenyl-2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile 295.11 BXGC0013650 5,7-Dimethoxy-8-[(Z)-3-Methylbut-1,3-Dienyl)]Coumarin C16H16O4 XUEBXQXWALAJLA-WAYWQWQTSA-N COc1cc(OC)c2c(c1/C=C\C(=C)C)oc(=O)cc2 InChI=1S/C16H16O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-9H,1H2,2-4H3/b6-5- 5,7-dimethoxy-8-[(1Z)-3-methylbuta-1,3-dienyl]chromen-2-one 272.1 10612228 CHEMBL3426666 BXGC0013651 n.a C15H30 XWSLVXPTZNNNQD-XGUBFFRZSA-N CC[C@@H](C[C@H]1C[C@H](C)CC[C@H]1C(C)C)C InChI=1S/C15H30/c1-6-12(4)9-14-10-13(5)7-8-15(14)11(2)3/h11-15H,6-10H2,1-5H3/t12-,13+,14-,15-/m0/s1 210.23 BXGC0013652 Leopersin B C22H34O6 PYWYXDQVIHVOOS-YXJJOUJBSA-N O[C@H]1OC[C@]2(C1)CC[C@]1(O2)[C@@]2(C)CCCC([C@@H]2CC(=O)[C@]1(C)OC(=O)C)(C)C InChI=1S/C22H34O6/c1-14(23)27-20(5)16(24)11-15-18(2,3)7-6-8-19(15,4)22(20)10-9-21(28-22)12-17(25)26-13-21/h15,17,25H,6-13H2,1-5H3/t15-,17-,19-,20-,21+,22-/m0/s1 394.24 101685533 BXGC0013653 n.a C15H23NO5 SUOBVRUNPIKYHC-ORXWAGORSA-N OC1=NC(=O)CC(C1)C[C@H]([C@H]1C[C@@H](C)C[C@@](C1=O)(C)O)O InChI=1S/C15H23NO5/c1-8-3-10(14(20)15(2,21)7-8)11(17)4-9-5-12(18)16-13(19)6-9/h8-11,17,21H,3-7H2,1-2H3,(H,16,18,19)/t8-,10-,11-,15-/m1/s1 297.16 BXGC0013654 5-[(Z)-14-(3,5-Dihydroxyphenyl)Tetradec-7-Enyl]Benzene-1,3-Diol C26H36O4 SVPVGQFYXVXBRQ-UPHRSURJSA-N Oc1cc(CCCCCC/C=C\CCCCCCc2cc(O)cc(c2)O)cc(c1)O InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h1-2,15-20,27-30H,3-14H2/b2-1- 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-7-enyl]benzene-1,3-diol 412.26 10454371 50241611 CHEMBL455349 BXGC0013655 norpurpureine C21H25NO5 MXTWKFQBYULPCY-UHFFFAOYSA-N COc1cc2c(cc1OC)CC1c3c2c(OC)c(c(c3CCN1)OC)OC InChI=1S/C21H25NO5/c1-23-15-9-11-8-14-17-12(6-7-22-14)19(25-3)21(27-5)20(26-4)18(17)13(11)10-16(15)24-2/h9-10,14,22H,6-8H2,1-5H3 1,2,3,9,10-pentamethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 371.17 98472 BXGC0013656 Smilagenin C27H44O3 GMBQZIIUCVWOCD-XAUPDSTMSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18?,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 416.33 17751043 BXGC0013657 n.a C18H24O4 GNPQWPVJZHHCFA-UHFFFAOYSA-N CCCCCCCCCc1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C18H24O4/c1-2-3-4-5-6-7-8-9-14-12-16(21)18-15(20)10-13(19)11-17(18)22-14/h10-12,19-20H,2-9H2,1H3 5,7-dihydroxy-2-nonylchromen-4-one 304.17 5378621 CHEMBL2003972 BXGC0013658 Globuxanthone C18H16O5 OBZOCMORJAPERH-UHFFFAOYSA-N C=CC(c1cc(O)c(c2c1oc1c(O)cccc1c2=O)O)(C)C InChI=1S/C18H16O5/c1-4-18(2,3)10-8-12(20)15(22)13-14(21)9-6-5-7-11(19)16(9)23-17(10)13/h4-8,19-20,22H,1H2,2-3H3 1,2,5-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one 312.1 60148490 CHEMBL4068177 BXGC0013659 (20S)-3alpha,20-Bis(beta-D-glucopyranosyloxy)dammar-24-en-12beta-ol C42H72O13 SWIROVJVGRGSPO-XRBUSOSMSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28+ (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-c 784.5 102437251 BXGC0013660 n.a C30H38O16 OWIYIDLFNMCIFO-KTUMJEOVSA-N OC[C@H]1O[C@H](OC[C@H](c2ccc(c(c2)O)O)OC)[C@@H]([C@@H]([C@H]1OC(=O)/C=C\c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-21(41-2)15-5-7-17(33)19(35)10-15)44-20(11-31)27(28)45-22(36)8-4-14-3-6-16(32)18(34)9-14/h3-10,13,20-21,23-35,37-40H,11-12H2,1-2H3/b8-4-/t13-,20+,21+,23-,24+,25-,26+,27-,28-,29-,30-/m 654.22 BXGC0013661 n.a C55H88O24 RYRBXTWVSOVEQI-XKDJXWPVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H](C5(C)C)O[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](O)[C@@H InChI=1S/C55H88O24/c1-22(2)24-11-16-55(50(70)79-48-41(66)36(61)34(59)28(75-48)21-72-46-43(68)38(63)44(26(19-56)73-46)77-49-42(67)37(62)39(64)45(69)78-49)18-17-53(7)25(32(24)55)9-10-30-52(6)14-13-31(51(4,5)29(52)12-15-54(30,53)8)76-47-40(65)35(60)33(58)27( 1132.57 BXGC0013662 n.a C15H24O URRFLKHHGNPGCX-TZHPCZLDSA-N O[C@H]1CCC([C@]23[C@]41[C@H]2C[C@@H](C4(C)C)C3)(C)C InChI=1S/C15H24O/c1-12(2)6-5-11(16)15-10-7-9(13(15,3)4)8-14(10,12)15/h9-11,16H,5-8H2,1-4H3/t9-,10+,11+,14-,15+/m1/s1 220.18 1747701 BXGC0013663 2,2-dimethylchroman-6-carboxylic acid C12H14O3 SYYIRKGALNGKTB-UHFFFAOYSA-N OC(=O)c1ccc2c(c1)CCC(O2)(C)C InChI=1S/C12H14O3/c1-12(2)6-5-8-7-9(11(13)14)3-4-10(8)15-12/h3-4,7H,5-6H2,1-2H3,(H,13,14) 2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid 206.09 222064 CHEMBL61004 BXGC0013664 saikosaponin B C42H68O13 WRYJYFCCMSVEPQ-WVKLOLBYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3C=CC3=C4CC(C)(C)CC[C@@]4([C@@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25?,26?,27-,28 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,8aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-tr 780.47 44202893 CHEMBL2144305 BXGC0013665 n.a C17H14O9 GVCVDVGNKCBNGU-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2OC)O)O)c1ccc(c(c1)O)O InChI=1S/C17H14O9/c1-24-16-11(21)9-10(20)12(22)13(23)17(25-2)15(9)26-14(16)6-3-4-7(18)8(19)5-6/h3-5,18-20,22-23H,1-2H3 362.06 BXGC0013666 Fukanefurochromone C C24H28O5 NKADAHGDGPLCME-HHVFJXNFSA-N C/C(=C\C(=O)C=C(C)C)/CCC[C@]1(C)Oc2c([C@H]1C)c(=O)c1c(o2)cc(cc1)O InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(27)19-9-8-17(25)13-20(19)28-23(21)29-24/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24+/m1/s1 396.19 5326393 CHEMBL456951 BXGC0013667 Beta-Caryophyllene C15H24 NPNUFJAVOOONJE-GFUGXAQUSA-N C/C/1=C\CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 (1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene 204.19 5281515 CHEMBL445740 BXGC0013668 n.a C26H28O16 NIABBGMPPWXWOJ-UHFFFAOYSA-N OCC1OC(Oc2c(O)c(OC3OCC(C(C3O)O)O)c3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)C(C(C1O)O)O InChI=1S/C26H28O16/c27-6-13-16(32)18(34)20(36)26(40-13)41-23-17(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-22(14)24(21(23)37)42-25-19(35)15(31)11(30)7-38-25/h1-5,11,13,15-16,18-20,25-28,30-37H,6-7H2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one 596.14 BXGC0013669 n.a C20H30O10 TZYWACJBTHHVOE-NUEONSHGSA-N COCC=Cc1ccc(c(c1)OC)O[C@H](CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C20H30O10/c1-26-7-3-4-12-5-6-14(15(8-12)27-2)29-13(9-21)11-28-20-19(25)18(24)17(23)16(10-22)30-20/h3-6,8,13,16-25H,7,9-11H2,1-2H3/t13-,16+,17+,18-,19+,20-/m0/s1 430.18 BXGC0013670 Centellasapogenol A C30H48O5 LBYASJQBHLSHBP-DCAIOKEXSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CCC2=C3[C@@](CC[C@@]12C)(CCC(C3)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h20-23,31-33H,7-17H2,1-6H3,(H,34,35)/t20-,21-,22-,23+,26+,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid 488.35 15508087 BXGC0013671 Virolin C21H26O5 NUDWCJJMQATDKB-NPNYKPOCSA-N C/C=C/c1ccc(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)OC)O)C InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1 (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol 358.18 6440407 CHEMBL464725 BXGC0013672 Daphnetoxin C27H30O8 LGEROVMQYFTBDI-CDBNQIKXSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27?/m1/s1 482.19 442018 BXGC0013673 Aloifol I C16H18O4 HJFGFCYQHBUEMB-UHFFFAOYSA-N COc1cc(CCc2cccc(c2)O)cc(c1O)OC InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)7-6-11-4-3-5-13(17)8-11/h3-5,8-10,17-18H,6-7H2,1-2H3 4-[2-(3-hydroxyphenyl)ethyl]-2,6-dimethoxyphenol 274.12 86150014 BXGC0013674 precatorine C14H11NO6 KIDWQBQBVJXTPW-UHFFFAOYSA-N C[n+]1cccc(c1)C(=O)Oc1c(O)cc(cc1O)C(=O)[O-] InChI=1S/C14H11NO6/c1-15-4-2-3-8(7-15)14(20)21-12-10(16)5-9(13(18)19)6-11(12)17/h2-7H,1H3,(H2-,16,17,18,19) 5-carboxy-3-hydroxy-2-(1-methylpyridin-1-ium-3-carbonyl)oxyphenolate 289.06 54704420 BXGC0013675 Levopimaric acid C20H30O2 RWWVEQKPFPXLGL-ONCXSQPRSA-N CC(C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid 302.22 221062 BXGC0013676 n.a C13H21NO4 QYQKPLMVSBIKQI-BFWODJAFSA-N C/C=C(/C(=O)O[C@H]1[C@@H]2C[C@@H](C[C@H]([C@H]1O)N2C)O)\C InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8-,9-,10+,11-,12+/m1/s1 [(1R,3R,5S,6S,7R)-3,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-2-methylbut-2-enoate 255.15 21770005 BXGC0013677 Calendasaponin B C48H76O20 KLBINBPSEHGZTI-QEMWYUTRSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O20/c1-43(2)14-15-48(42(62)68-40-33(57)31(55)29(53)23(19-50)64-40)21(16-43)20-8-9-25-45(5)12-11-27(44(3,4)24(45)10-13-46(25,6)47(20,7)17-26(48)51)65-41-35(59)36(34(58)37(67-41)38(60)61)66-39-32(56)30(54)28(52)22(18-49)63-39/h8,21-37,39-41,4 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydr 972.49 101105716 BXGC0013678 n.a C38H46O9 XBFHQQVVRIGWAO-DBTIAAHWSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)[C@H]1[C@H]2C[C@](CC1)(C)O)O)C InChI=1S/C38H46O9/c1-18(2)9-10-21-30-26(22-17-36(8,44)13-12-23(22)34(4,5)45-30)29(40)27-28(39)24-15-20-16-25-35(6,7)47-37(32(20)41,14-11-19(3)33(42)43)38(24,25)46-31(21)27/h9,11,15,20,22-23,25,40,44H,10,12-14,16-17H2,1-8H3,(H,42,43)/b19-11-/t20-,22-,23-,2 646.31 BXGC0013679 n.a C14H18O YXEPEHFXXORWGP-PORFMDCZSA-N C/C=C/c1ccc2c(c1)[C@H](C)C(O2)(C)C InChI=1S/C14H18O/c1-5-6-11-7-8-13-12(9-11)10(2)14(3,4)15-13/h5-10H,1-4H3/b6-5+/t10-/m0/s1 202.14 BXGC0013680 1KN18B7Y0X C34H24O22 IYMHVUYNBVWXKH-HUMDKZJCSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34+/m1/s1 784.08 13834142 CHEMBL4176840 BXGC0013681 polyflavanostilbene A C42H38O19 PUVCOCLLOUYBTL-UAPDXGRVSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)[C@@H]2[C@@H](O[C@@]4([C@@]52[C@H]3[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H](OC5=CC(=O)C4)c2ccc(c(c2)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H38O19/c43-14-27-33(52)34(53)35(54)40(58-27)57-20-11-21-29(24(48)12-20)31-38(60-39(55)17-8-25(49)32(51)26(50)9-17)37(16-3-6-22(46)23(47)7-16)59-28-10-19(45)13-41(56)42(28,31)30(21)36(61-41)15-1-4-18(44)5-2-15/h1-12,27,30-31,33-38,40,43-44,46-5 846.2 72195698 BXGC0013682 n.a C17H22O3 YYGOPZCCRBWMBK-ZOBUZTSGSA-N CC(=O)O[C@H]1CC[C@@]2([C@H](C1=C)Cc1c(C2)occ1C)C InChI=1S/C17H22O3/c1-10-9-19-16-8-17(4)6-5-15(20-12(3)18)11(2)14(17)7-13(10)16/h9,14-15H,2,5-8H2,1,3-4H3/t14-,15-,17-/m0/s1 274.16 BXGC0013683 (2S)-5,7,2',4'-Tetrahydroxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone C25H28O6 PCNCQAWYRGWMFH-QFIPXVFZSA-N C=CC(c1cc([C@@H]2CC(=O)c3c(O2)c(CC=C(C)C)c(cc3O)O)c(cc1O)O)(C)C InChI=1S/C25H28O6/c1-6-25(4,5)16-9-15(18(27)10-19(16)28)22-12-21(30)23-20(29)11-17(26)14(24(23)31-22)8-7-13(2)3/h6-7,9-11,22,26-29H,1,8,12H2,2-5H3/t22-/m0/s1 (2S)-2-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 424.19 10251761 CHEMBL3085398 BXGC0013684 Isolongirabdiol C20H28O5 IESLWBVKXPGPQJ-ZUTBWFKHSA-N OC[C@@H]1[C@@](C)(CO)CCC[C@@]21COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O InChI=1S/C20H28O5/c1-12-13-4-5-14-19(7-3-6-18(2,10-22)15(19)9-21)11-25-17(24)20(14,8-13)16(12)23/h13-15,21-22H,1,3-11H2,2H3/t13-,14+,15-,18-,19-,20+/m1/s1 348.19 14589202 BXGC0013685 n.a C48H78O20 KTTWFCIRQUUZEW-UUXSVKECSA-N OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@H]([C@H]4C4=CC[C@@H]5[C@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@@]5(C)C[C@@H]([C@H]([C@@]3(C)CO)O)O)C)C)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1OO[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)66-41-35(57)33(55)31(53)26(65-41)18-62-40-37(59)34(56)38(25(17-49)64-40)67-68-42-36(58)32(54)30(52)22(3)63-42/h8,20-22,24-42,4 974.51 BXGC0013686 Klugine C27H36N2O5 IIFHKWNCTVOSKL-OKGGWNPJSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@]1(O)NCCc2c1cc(OC)c(c2)O)cc(c(c3)O)OC InChI=1S/C27H36N2O5/c1-4-16-15-29-8-6-17-10-23(30)25(33-2)12-20(17)22(29)9-19(16)14-27(32)21-13-26(34-3)24(31)11-18(21)5-7-28-27/h10-13,16,19,22,28,30-32H,4-9,14-15H2,1-3H3/t16-,19+,22-,27-/m0/s1 (1S)-1-[[(2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol 468.26 10457340 CHEMBL486004 BXGC0013687 Paniculidine B C15H20O5 LQGGFVAMWSRTCC-VPFVFLMUSA-N OC[C@]12CC3OC(=O)C(=C3[C@@H]([C@@H]2O1)O)CCC=C(C)C InChI=1S/C15H20O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,12-13,16-17H,3,5-7H2,1-2H3/t10?,12-,13-,15-/m0/s1 (1aS,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one 280.13 6398562 BXGC0013688 n.a C26H34O8 IGXZHTRJUHUQRL-HNENSFHCSA-N CCCC(=O)c1c(O)c(CC2(C)C(=O)C(=C(/C(=C(\C(CC)C)/O)/C2=O)O)C)c(c(c1OC)C)O InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,28-31H,8-11H2,1-7H3/b19-18- (6Z)-2-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-hydroxy-6-(1-hydroxy-2-methylbutylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione 474.23 BXGC0013689 Cauloside B C35H56O9 FCPRBNDLDDAHLC-PWEBOEAPSA-N OC[C@]1(C)[C@H](CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H56O9/c1-30(2)13-14-35(29(41)42)20(15-30)19-7-8-23-31(3)11-10-25(44-28-27(40)26(39)21(37)17-43-28)32(4,18-36)22(31)9-12-33(23,5)34(19,6)16-24(35)38/h7,20-28,36-40H,8-18H2,1-6H3,(H,41,42)/t20-,21-,22?,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35+ (4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 620.39 10054631 BXGC0013690 n.a C27H44O5 SRTGQBIWSBCVSM-HTWYKPRSSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)C InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24+,25-,26-,27+/m0/s1 448.32 BXGC0013691 OLEASIDEA(P) C30H44O7 DFDVWAJDFYYBAC-ZSAFCDTFSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O7/c1-17-26(32)22(34-4)15-25(36-17)37-20-6-9-28(2)19(14-20)5-11-30-12-7-21(18-13-24(31)35-16-18)29(3,27(30)33)10-8-23(28)30/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,28+,29-,30-/m1/s1 516.31 131701096 BXGC0013692 Hydroxychavicol C9H10O2 FHEHIXJLCWUPCZ-UHFFFAOYSA-N C=CCc1ccc(c(c1)O)O InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2 4-prop-2-enylbenzene-1,2-diol 150.07 70775 CHEMBL111134 BXGC0013693 Triptofordin D2 C36H42O11 RINPXMITJJIWGO-DKEBGXHWSA-N CC(=O)OCC12[C@H](CC[C@](C32OC(C([C@H]([C@H]1Oc1ccccc1)OC(=O)C)C3OC(=O)C)(C)C)(C)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C36H42O11/c1-22(37)42-21-35-27(46-28(40)18-17-25-13-9-7-10-14-25)19-20-34(6,41)36(35)31(44-24(3)39)29(33(4,5)47-36)30(43-23(2)38)32(35)45-26-15-11-8-12-16-26/h7-18,27,29-32,41H,19-21H2,1-6H3/b18-17+/t27-,29?,30+,31?,32+,34-,35?,36?/m0/s1 650.27 5322129 BXGC0013694 1-Methoxyadamantane C11H18O VLBPHZFRABGLFH-UHFFFAOYSA-N COC12CC3CC(C2)CC(C1)C3 InChI=1S/C11H18O/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3 1-methoxyadamantane 166.14 584854 BXGC0013695 Cycloacetylcuparene C17H22O MFCQMRORMOZNKH-UHFFFAOYSA-N CC(=O)c1cc2c(cc1C)CC1(C2(C)CCC1)C InChI=1S/C17H22O/c1-11-8-13-10-16(3)6-5-7-17(16,4)15(13)9-14(11)12(2)18/h8-9H,5-7,10H2,1-4H3 1-(3a,6,8b-trimethyl-1,2,3,4-tetrahydrocyclopenta[a]inden-7-yl)ethanone 242.17 540090 BXGC0013696 22-Oxocyasterone C29H42O8 RTGDGVVYWQUBLM-ROUKFCEHSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@](C(=O)C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)(O)C)C InChI=1S/C29H42O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-23,31-32,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,26+,27+,28+,29+/m0/s1 (3S,4S,5R)-4-[(3R)-3-hydroxy-2-oxo-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one 518.29 44566366 CHEMBL494054 BXGC0013697 Lupa-20(29)-ene-2alpha,3alpha-diol 3-acetate C32H52O3 UYNOKUHMNINEFW-RUCVMZJCSA-N CC(=O)O[C@@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C InChI=1S/C32H52O3/c1-19(2)21-12-14-29(6)16-17-31(8)22(26(21)29)10-11-25-30(7)18-23(34)27(35-20(3)33)28(4,5)24(30)13-15-32(25,31)9/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27+,29+,30-,31+,32+/m0/s1 [(1R,3aR,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate 484.39 46850686 BXGC0013698 (20R,24S)-3beta,24-Dihydroxytirucallane-8,25-diene-7-one C30H48O3 OBFLQEDGXMQGSC-RZPVLNRESA-N O[C@H](C(=C)C)CC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H48O3/c1-18(2)22(31)10-9-19(3)20-11-16-30(8)26-21(12-15-29(20,30)7)28(6)14-13-25(33)27(4,5)24(28)17-23(26)32/h19-20,22,24-25,31,33H,1,9-17H2,2-8H3/t19-,20+,22+,24+,25+,28-,29+,30-/m1/s1 (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 456.36 44478410 CHEMBL1078563 BXGC0013699 deoxyaconitine C34H47NO10 PHASMOUKYDUAOZ-ZDKSWHTHSA-N COC[C@]12CC[C@@H](C34[C@@H]2[C@@H](OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33? 629.32 78358503 BXGC0013700 Narizoside C31H46O8 RICACBKPZFLFFK-VFBKJSQWSA-N CO[C@H]1[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]([C@@H]1OC)O)C InChI=1S/C31H46O8/c1-17-25(33)26(35-4)27(36-5)28(38-17)39-20-8-11-29(2)19(15-20)6-7-23-22(29)9-12-30(3)21(10-13-31(23,30)34)18-14-24(32)37-16-18/h10,14,17,19-20,22-23,25-28,33-34H,6-9,11-13,15-16H2,1-5H3/t17-,19-,20+,22+,23-,25+,26+,27-,28+,29+,30-,31+/m1 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 546.32 10816404 CHEMBL455295 BXGC0013701 2-Methylenebornane C11H18 ZASFWGOMAIPHLN-UHFFFAOYSA-N C=C1CC2C(C1(C)CC2)(C)C InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3 4,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptane 150.14 123425 BXGC0013702 Visartiside F C30H36O13 BBTWTPYIAYLACY-NADHDMBGSA-N OC[C@H]1O[C@@H](OC/C=C/c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1)O InChI=1S/C30H36O13/c1-38-21-11-9-19(14-20(21)32)8-5-13-39-28-25(35)26(24(34)22(15-31)42-28)43-29-27(36)30(37,17-41-29)16-40-23(33)12-10-18-6-3-2-4-7-18/h2-12,14,22,24-29,31-32,34-37H,13,15-17H2,1H3/b8-5+,12-10+/t22-,24-,25-,26+,27+,28-,29+,30-/m1/s1 [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate 604.22 46184807 CHEMBL1077015 BXGC0013703 Kuhlmannin C17H14O5 ABUBCBFUQXIEAU-UHFFFAOYSA-N COc1c(OC)c(O)cc2c1oc(=O)cc2c1ccccc1 InChI=1S/C17H14O5/c1-20-16-13(18)8-12-11(10-6-4-3-5-7-10)9-14(19)22-15(12)17(16)21-2/h3-9,18H,1-2H3 6-hydroxy-7,8-dimethoxy-4-phenylchromen-2-one 298.08 4412068 CHEMBL1568181 BXGC0013704 5-Hydroxy-3,6,7-Trimethoxy-2-(4-Methoxyphenyl)Chromen-4-One C19H18O7 ADNCDMHZHONBRR-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-19(25-4)16(21)14-12(26-17)9-13(23-2)18(24-3)15(14)20/h5-9,20H,1-4H3 5-hydroxy-3,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one 358.11 5318355 CHEMBL521934 BXGC0013705 crocin C44H64O24 SEBIKDIMAPSUBY-RTJKDTQDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1 bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 976.38 5281233 50260195 CHEMBL446785 BXGC0013706 Iriskumaonin methyl ether C19H16O7 QXGISKPRHNUTQA-UHFFFAOYSA-N COc1cc(ccc1OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1 InChI=1S/C19H16O7/c1-21-12-5-4-10(6-13(12)22-2)11-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(11)20/h4-8H,9H2,1-3H3 7-(3,4-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one 356.09 14507159 BXGC0013707 Erysopine C17H19NO3 GNBQGLMYBIWCOO-CWQZNGJJSA-N CO[C@H]1C=CC2=CCN3C2(C1)c1cc(O)c(cc1CC3)O InChI=1S/C17H19NO3/c1-21-13-3-2-12-5-7-18-6-4-11-8-15(19)16(20)9-14(11)17(12,18)10-13/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17?/m0/s1 (2R)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-11,12-diol 285.14 3048724 BXGC0013708 allylpyrocatechol C9H10O2 PARWTEYYJSDGQM-UHFFFAOYSA-N Oc1c(CC=C)cccc1O InChI=1S/C9H10O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,10-11H,1,4H2 3-prop-2-enylbenzene-1,2-diol 150.07 292101 BXGC0013709 Smilaside G C40H42O18 AKRPKXVYRNFNPZ-QVHYGTEESA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H42O18/c1-52-28-18-24(6-14-27(28)44)9-16-31(45)53-20-30-35(49)38(56-33(47)17-8-23-4-12-26(43)13-5-23)40(57-30,58-39-37(51)36(50)34(48)29(19-41)55-39)21-54-32(46)15-7-22-2-10-25(42)11-3-22/h2-18,29-30,34-39,41-44,48-51H,19-21H2,1H3/b15-7+,16-9+ [(2S,3S,4R,5R)-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 810.24 24862591 BXGC0013710 9-Deacetyl-9-benzoyl-10-debenzoyl-4beta,20-epoxytaxchinin A C31H40O11 VXDWKDPOYAZLDR-TWEGWBIASA-N CC(=O)O[C@H]1C[C@H](O)[C@]2([C@@H]3[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)C1=C(C)[C@H](C[C@]1([C@H]3OC(=O)C)C(O)(C)C)O)OC2 InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(36)25(42-27(37)18-10-8-7-9-11-18)29(6)21(40-16(2)32)12-20(35)31(14-39-31)24(29)26(30)41-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21-,23+,24-,25-,26-,29+,30-,31+/m0/s1 [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethylspiro[2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene-9,2'-oxirane]-5-yl] benzoate 588.26 15385644 BXGC0013711 Lucidusculine C24H35NO4 CZXUYBQFBFSXKM-XHTNUOHHSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1C(C[C@H]23)[C@]12[C@H]4C[C@@H]([C@H](C1)C(=C)[C@H]2OC(=O)C)O)O InChI=1S/C24H35NO4/c1-5-25-11-22(4)7-6-19(28)24-17(22)8-15(20(24)25)23-10-14(16(27)9-18(23)24)12(2)21(23)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3/t14-,15?,16+,17-,18-,19+,20?,21-,22+,23+,24+/m1/s1 401.26 101286217 BXGC0013712 Nostocyclamide C20H22N6O4S2 CRISVSOALHAQCE-LKFCYVNXSA-N C[C@@H]1N=C(O)c2csc(n2)[C@H](N=C(O)c2nc(CN=C(c3nc1oc3C)O)sc2)C(C)C InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/t9-,14+/m0/s1 474.11 393060 CHEMBL2002878 BXGC0013713 kleinioxanthrone-4 C27H34O8 LOLBIWPYWYOJKT-UHFFFAOYSA-N CCCCCCCCCC(=O)OC1c2cc(C)c(c(c2C(=O)c2c1cc(O)c(c2OC)O)OC)O InChI=1S/C27H34O8/c1-5-6-7-8-9-10-11-12-19(29)35-25-16-13-15(2)22(30)26(33-3)20(16)24(32)21-17(25)14-18(28)23(31)27(21)34-4/h13-14,25,28,30-31H,5-12H2,1-4H3 (2,3,6-trihydroxy-4,5-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl) decanoate 486.23 5318819 BXGC0013714 1,3-Dicyclohexylurea C13H24N2O ADFXKUOMJKEIND-UHFFFAOYSA-N OC(=NC1CCCCC1)NC1CCCCC1 InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) 1,3-dicyclohexylurea 224.19 4277 DCW 25731 CHEMBL1458 BXGC0013715 n.a C36H58O10 OEGYWKLSOORPGU-SZZHKNJGSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@H]([C@@]2(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29-,30+,32+, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 650.4 57396551 CHEMBL1956941 BXGC0013716 n.a C20H30O2 JXHXWPLGLBBOQS-QZTJIDSGSA-N CC1=CCCC(=C[C@@H]2[C@@H](CCC(=CCC1)C)C2(C)C)C(=O)O InChI=1S/C20H30O2/c1-14-7-5-8-15(2)11-12-17-18(20(17,3)4)13-16(19(21)22)10-6-9-14/h8-9,13,17-18H,5-7,10-12H2,1-4H3,(H,21,22)/t17-,18-/m1/s1 302.22 BXGC0013717 Oxyphyllenodiol A C14H22O3 SZSSWPDHIZIMCT-QCZZGDTMSA-N CC([C@@H]1CCC(=O)C2=C1[C@H](O)[C@](CC2)(C)O)C InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13-,14+/m0/s1 (4S,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one 238.16 10082923 CHEMBL304564 BXGC0013718 6-Bromo-1H-Indole-3-Carbaldehyde C9H6BrNO WCCLQCBKBPTODV-UHFFFAOYSA-N O=Cc1c[nH]c2c1ccc(c2)Br InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H 6-bromo-1H-indole-3-carbaldehyde 222.96 2794830 50037783 CHEMBL3358229 BXGC0013719 Flavipin C9H8O5 COJARPHAKVBMFD-UHFFFAOYSA-N O=Cc1c(C=O)c(O)c(c(c1C)O)O InChI=1S/C9H8O5/c1-4-5(2-10)6(3-11)8(13)9(14)7(4)12/h2-3,12-14H,1H3 3,4,5-trihydroxy-6-methylphthalaldehyde 196.04 3083587 BXGC0013720 n.a C26H26O8 PFTANZOUWVSEQC-CYBFFYOXSA-N C/C=C(\C(=O)OC1[C@H](C)[C@H](C)C=C2[C@@]3(c4c1cc1OCOc1c4OC3)C(=O)C(=O)C(=C2)OC)/C InChI=1S/C26H26O8/c1-6-12(2)25(29)34-21-14(4)13(3)7-15-8-17(30-5)20(27)24(28)26(15)10-31-23-19(26)16(21)9-18-22(23)33-11-32-18/h6-9,13-14,21H,10-11H2,1-5H3/b12-6-,15-7-/t13-,14-,21?,26+/m1/s1 466.16 22525188 BXGC0013721 murrayazoline C23H25NO YPSWCORASQDCJM-MFEFFIJZSA-N Cc1cc2c3ccccc3n3c2c2c1O[C@@]1(C)CC[C@H]([C@@H]2C1)C3(C)C InChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3/t16-,17+,23-/m0/s1 331.19 21770913 CHEMBL524719 BXGC0013722 n.a C14H14O6 GRJLGDWPUYQSHL-YFSQTLAZSA-N CC[C@@H]1C(=O)O[C@@]23[C@H]1O[C@@H]1[C@H]3[C@H](C=C2)C(=CO1)C(=O)O InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6-,7+,9+,10-,13+,14-/m0/s1 278.08 38348951 BXGC0013723 Obtusane C15H23Br2Cl ZLKDKQRNGQWCDI-DHMWGJHJSA-N C=C1CC[C@H](C([C@@]21CC[C@]([C@H](C2)Cl)(C)Br)(C)C)Br InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,17)12(18)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m1/s1 (4R,6S,9S,10S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane 395.99 14239683 CHEMBL521753 BXGC0013724 Tsugafolin C17H16O5 KFGFEKHSEPSVNO-AWEZNQCLSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2OC)O InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1 (2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 300.1 45273057 CHEMBL537954 BXGC0013725 n.a C29H48O7 IRHVLQMEQPABHG-OSFIPGAFSA-N O[C@H]1O[C@@H](C[C@@H](C1)C(C)C)[C@H]([C@H]1CC(=O)[C@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]([C@@H]2O)O)O)C InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15-,16-,17+,18+,20-,21-,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1 508.34 BXGC0013726 alpha-Rhamnoisorobin 4'-O-alpha-L-rhamnopyranoside C27H30O14 ZIJRKPBPPDDSDC-QUNFJXJJSA-N O[C@H]1[C@H](Oc2ccc(cc2)c2oc3cc(O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)cc(c3c(=O)c2O)O)O[C@H]([C@@H]([C@H]1O)O)C InChI=1S/C27H30O14/c1-9-17(29)20(32)23(35)26(37-9)39-12-5-3-11(4-6-12)25-22(34)19(31)16-14(28)7-13(8-15(16)41-25)40-27-24(36)21(33)18(30)10(2)38-27/h3-10,17-18,20-21,23-24,26-30,32-36H,1-2H3/t9-,10-,17-,18-,20+,21+,23+,24+,26-,27-/m0/s1 3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one 578.16 101422383 BXGC0013727 (Z)-Heptadec-8-Enal C17H32O UZXKSNXOPFPOKK-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCC=O InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h9-10,17H,2-8,11-16H2,1H3/b10-9- (Z)-heptadec-8-enal 252.25 6430106 50350553 CHEMBL1812584 BXGC0013728 Quercetin-3-O-malonyl-beta-D-glucoside C24H22O15 GFEDXTCTEYKKLQ-UJKBSQBPSA-N OC[C@H]1O[C@@H](OC(=O)CC(=O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H22O15/c25-7-14-18(32)20(34)21(35)24(37-14)39-16(31)6-15(30)38-23-19(33)17-12(29)4-9(26)5-13(17)36-22(23)8-1-2-10(27)11(28)3-8/h1-5,14,18,20-21,24-29,32,34-35H,6-7H2/t14-,18-,20+,21-,24+/m1/s1 3-O-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate 550.1 5320846 BXGC0013729 n.a C17H20O8 GJZFYEMLDRKGMP-VTLVEOOWSA-N OC(=O)C[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C\c1ccc(cc1)O)O InChI=1S/C17H20O8/c18-11-4-1-10(2-5-11)3-6-15(22)25-13-8-17(24,9-14(20)21)7-12(19)16(13)23/h1-6,12-13,16,18-19,23-24H,7-9H2,(H,20,21)/b6-3-/t12-,13-,16-,17+/m1/s1 352.12 BXGC0013730 ACMC-20lgmg C18H14O6 MGZNLFNSCDJZGJ-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)c1ccc2c(c1)OCO2 InChI=1S/C18H14O6/c1-20-11-6-16(21-2)18-12(19)8-14(24-17(18)7-11)10-3-4-13-15(5-10)23-9-22-13/h3-8H,9H2,1-2H3 2-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one 326.08 11681403 BXGC0013731 2-Methyl-5,7-dimethylene-1,8-nonadiene C12H18 RCZAYHKXHPHBPX-UHFFFAOYSA-N C=CC(=C)CC(=C)CCC(=C)C InChI=1S/C12H18/c1-6-11(4)9-12(5)8-7-10(2)3/h6H,1-2,4-5,7-9H2,3H3 2-methyl-5,7-dimethylidenenona-1,8-diene 162.14 561666 BXGC0013732 2-(2,4-dihydroxyphenyl)-5,6-methylenedioxybenzofuran C15H10O5 UACAJEAOMACMMU-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1oc2c(c1)cc1c(c2)OCO1 InChI=1S/C15H10O5/c16-9-1-2-10(11(17)5-9)13-3-8-4-14-15(19-7-18-14)6-12(8)20-13/h1-6,16-17H,7H2 4-furo[2,3-f][1,3]benzodioxol-6-ylbenzene-1,3-diol 270.05 10265117 CHEMBL524490 BXGC0013733 3,4-Dimethylbenzonitrile C9H9N OWISXYQFTOYGRO-UHFFFAOYSA-N N#Cc1ccc(c(c1)C)C InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3 3,4-dimethylbenzonitrile 131.07 89884 CHEMBL3248214 BXGC0013734 methyl (E)-octadec-10-enoate C19H36O2 HHZIOLLKZWLCOX-MDZDMXLPSA-N CCCCCCC/C=C/CCCCCCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10H,3-8,11-18H2,1-2H3/b10-9+ methyl (E)-octadec-10-enoate 296.27 5364425 BXGC0013735 Lamiide C17H26O12 VFYACENSDOLJGQ-MFOMSHGJSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@]3([C@@H]2[C@](C)(O)[C@@H](C3)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12+,14+,15-,16-,17-/m1/s1 methyl (1R,4aS,6R,7S,7aR)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 422.14 6325498 BXGC0013736 n.a C17H26O4 FNOAGICHBKKJLR-SDNTUTLCSA-N CC(=O)CC[C@H]1C(=O)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C17H26O4/c1-11(18)5-6-12-13(19)7-8-14-16(12,2)9-4-10-17(14,3)15(20)21/h12,14H,4-10H2,1-3H3,(H,20,21)/t12-,14-,16+,17-/m0/s1 294.18 BXGC0013737 Cholesteryl ferulate C37H54O4 CPBQNAKTSMCPNH-MXSZASKGSA-N COc1cc(/C=C\C(=O)O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC[C@@H]3C(CCCC(C)C)C)C)C2)C)ccc1O InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11-/t25?,28-,29?,30+,31?,32?,36-,37+/m0/s1 [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 562.4 5315843 BXGC0013738 Abyssinones Iii C25H26O4 BWSXMPVDLMJKKY-QFIPXVFZSA-N CC(=CCc1cc(cc2c1OC(C)(C)C=C2)[C@@H]1CC(=O)c2c(O1)cc(cc2)O)C InChI=1S/C25H26O4/c1-15(2)5-6-16-11-18(12-17-9-10-25(3,4)29-24(16)17)22-14-21(27)20-8-7-19(26)13-23(20)28-22/h5,7-13,22,26H,6,14H2,1-4H3/t22-/m0/s1 390.18 10408069 50349925 CHEMBL454077 BXGC0013739 Leueantine A C36H49NO9 GEEMTDQCJBQOPP-TXYMQOQBSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@H]([C@@H]3OC(=O)C)[C@H](C2)OC)OC(=O)/C=C/c2ccccc2)[C@H](C[C@H]1O)OC InChI=1S/C36H49NO9/c1-7-37-18-34(19-41-3)25(39)16-26(43-5)36-23-15-22-24(42-4)17-35(28(23)30(22)45-20(2)38,29(33(36)37)31(44-6)32(34)36)46-27(40)14-13-21-11-9-8-10-12-21/h8-14,22-26,28-33,39H,7,15-19H2,1-6H3/b14-13+/t22-,23-,24+,25-,26+,28-,29+,30+,31+,32 639.34 101235456 BXGC0013740 (4aR)-1,1-Dimethyl-5,6-dimethoxy-7-isopropyl-1,3,4,10aalpha-tetrahydrophenanthrene-4abeta(2H)-carboxylic acid methyl ester C23H32O4 YSNDSABGXVFRFW-GAJHUEQPSA-N COC(=O)[C@@]12CCCC([C@@H]2C=Cc2c1c(OC)c(c(c2)C(C)C)OC)(C)C InChI=1S/C23H32O4/c1-14(2)16-13-15-9-10-17-22(3,4)11-8-12-23(17,21(24)27-7)18(15)20(26-6)19(16)25-5/h9-10,13-14,17H,8,11-12H2,1-7H3/t17-,23+/m0/s1 methyl (4aR,10aS)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylate 372.23 10761833 BXGC0013741 Loliolid C11H16O3 XEVQXKKKAVVSMW-PLNQYNMKSA-N OC1C[C@@]2(C)OC(=O)C=C2C(C1)(C)C InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7?,11-/m1/s1 (7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one 196.11 12311356 CHEMBL446471 BXGC0013742 3'o-Acetylplatycodin D C59H94O29 CNHZRRBWLMSLDX-WNHLAMKZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O) InChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20 [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11 1266.59 46173910 CHEMBL1641861 BXGC0013743 n.a C28H36O10 SPZUYBGWJJYLAL-GDQHFHIASA-N CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@H]3[C@@H]([C@@]2(OC3(C)C)[C@H](C[C@H]([C@H]1O)OC(=O)C)C)OC(=O)C InChI=1S/C28H36O10/c1-15-12-21(35-17(3)30)23(32)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-24(36-18(4)31)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23+,24-,27-,28-/m0/s1 532.23 BXGC0013744 2-OXOALANTOLACTONE C15H18O3 DSTJGYCTYZXZNH-DGFVYPATSA-N O=C1C[C@H](C)C2=C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=C InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,11,13H,2,4,6-7H2,1,3H3/t8-,11+,13+,15+/m0/s1 (3aR,5S,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione 246.13 73356469 50433444 CHEMBL2380793 BXGC0013745 n.a C48H68O8 AJKIHQWOELANGE-ISZZXZAVSA-N CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+ 772.49 BXGC0013746 3,9-Dimethoxy-5,8,13,13A-Tetrahydro-6H-Isoquino[3,2-A]Isoquinoline-2,10-Diol C19H21NO4 JKPISQIIWUONPB-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1O)Cc1c(C3)c(OC)c(cc1)O InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3 3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol 327.15 5290 50152837 CHEMBL595489 BXGC0013747 S-4-Methoxydalbergione C16H14O3 RGSUZUQISVAJJF-LBPRGKRZSA-N COC1=CC(=O)C(=CC1=O)[C@H](c1ccccc1)C=C InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione 254.09 10400054 CHEMBL255297 BXGC0013748 Onoceranoxide C30H52O WKJQOTFJIQYADY-QPYQYMOUSA-N C[C@]12CC[C@@H]3[C@]([C@H]2CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)(C)CCCC3(C)C InChI=1S/C30H52O/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,8)31-29/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1 428.4 21672657 BXGC0013749 scabrolide E C19H24O6 OFFWLZVJUHOBDO-JORPYXKZSA-N O=C1C[C@H](C/C=C/2\C(=O)O[C@H](C[C@]3(O[C@@H](C1)C(=O)C3)C)[C@H]2O)C(=C)C InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5-/t11-,15-,16+,17-,19-/m0/s1 348.16 11187132 CHEMBL519725 BXGC0013750 2,3,3a,6,7,7abeta-Hexahydrobenzofuran-3abeta,6alpha-diol C8H12O3 SWUWGVKRMOEGEN-BIIVOSGPSA-N O[C@H]1C=C[C@@]2([C@H](C1)OCC2)O InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,6-7,9-10H,3-5H2/t6-,7-,8+/m0/s1 (3aS,6R,7aS)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol 156.08 101921142 BXGC0013751 n.a C26H38O9 DHYQZUBULNBFRY-APRVYDDCSA-N C/C=C(\C(=O)O[C@H]1[C@H](C(=C)[C@@H](C[C@H](C(OC)(C)C)O)OC(=O)/C(=C\C)/C)[C@@H](O)C(=O)[C@]2([C@@H]1O2)C)/C InChI=1S/C26H38O9/c1-10-13(3)23(30)33-16(12-17(27)25(6,7)32-9)15(5)18-19(28)21(29)26(8)22(35-26)20(18)34-24(31)14(4)11-2/h10-11,16-20,22,27-28H,5,12H2,1-4,6-9H3/b13-10-,14-11-/t16-,17-,18-,19-,20+,22-,26+/m1/s1 494.25 BXGC0013752 mupinensisone C30H48O2 LZJSBKQYABASHG-UHFFFAOYSA-N OCC1(C)CCC2(C(C1)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-23,31H,9-19H2,1-7H3 11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 440.37 5319945 BXGC0013753 n.a C28H34O11 ZUWHAGVBECTFRF-KTNHPNIZSA-N O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@@H]([C@H]1OC(=O)c1ccccc1)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H34O11/c1-16-20(29)21(30)23(32)28(37-16)36-15-19-25(39-26(34)18-12-6-3-7-13-18)22(31)24(33)27(38-19)35-14-8-11-17-9-4-2-5-10-17/h2-13,16,19-25,27-33H,14-15H2,1H3/b11-8+/t16-,19+,20-,21+,22+,23+,24+,25+,27+,28+/m0/s1 [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate 546.21 10098958 BXGC0013754 Methyl lagerine C26H31NO5 RYPKMVJQIHUNPG-GFUWAVFVSA-N COc1c2Oc3ccc(cc3)CCC(=O)O[C@@H]3C[C@@H](c(c2)cc1OC)N1CCCCC1C3 InChI=1S/C26H31NO5/c1-29-23-13-18-14-24(26(23)30-2)31-20-9-6-17(7-10-20)8-11-25(28)32-21-15-19-5-3-4-12-27(19)22(18)16-21/h6-7,9-10,13-14,19,21-22H,3-5,8,11-12,15-16H2,1-2H3/t19?,21-,22-/m0/s1 437.22 5319697 BXGC0013755 cycloastragenol C30H50O5 WENNXORDXYGDTP-ODAITAILSA-N O[C@H]1C[C@@]2([C@]([C@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)(C)CC[C@@]13[C@H]2C[C@H](O)[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28-,29-,30+/m0/s1 490.37 13943287 BXGC0013756 Buddlejasaponin Iv C48H78O18 IRJDRINEGANBIK-ARKKLDSOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-41,49-59H, 942.52 153940 CHEMBL510087 BXGC0013757 12-Epi-O-Deacetyl-19-Deoxyscalarin C25H38O3 XJAQPGLKAWWKLX-JBPGZYRBSA-N O=C1OC[C@H]2C1=CC[C@@H]1[C@]2(C)[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-28-21(15)27)25(18,5)20(26)13-19(23)24/h7,16-20,26H,6,8-14H2,1-5H3/t16-,17-,18-,19+,20+,23-,24-,25+/m0/s1 (5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one 386.28 10572244 50226463 CHEMBL250263 BXGC0013758 (20S)-3beta-(2-O-alpha-L-Rhamnopyranosyl-3-O-beta-D-xylopyranosyl-alpha-L-arabinopyranosyloxy)-21-(beta-D-glucopyranosyloxy)dammara-24-ene-19,20-diol C52H88O21 FGIYMEBIKKBKCN-AZFNEDKCSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(CO)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H88O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14R,17S)-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16 1048.58 21579919 BXGC0013759 dimethyl sulfide C2H6S QMMFVYPAHWMCMS-WFGJKAKNSA-N C([2H])(SC([2H])([2H])[2H])([2H])[2H] InChI=1S/C2H6S/c1-3-2/h1-2H3/i1D3,2D3 trideuterio(trideuteriomethylsulfanyl)methane 62.02 2724139 BXGC0013760 EPICANDICANDIOL C20H32O2 AMOBKAMJSKCUFH-PHUPPTAPSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@H](O)[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C InChI=1S/C20H32O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h14-17,21-22H,1,4-12H2,2-3H3/t14-,15+,16-,17+,18-,19+,20+/m1/s1 304.24 20055664 BXGC0013761 4,4-Dimethylcholest-7-en-3-one # C29H48O XVNFRBRLEKVOLX-QBMLQINVSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-25H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25?,28-,29-/m1/s1 (9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one 412.37 22213307 BXGC0013762 ptelatoside A C20H28O10 DIBOBJSTTKLQQV-QLDOSHOCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C=C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1 (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 428.17 130179 BXGC0013763 n.a C32H52O2 LJPRHQWBGLMFJJ-HXXBOFAMSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)C)C InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22-,24-,25+,27-,28-,30+,31-,32+/m0/s1 468.4 BXGC0013764 D-Cysteine C3H7NO2S XUJNEKJLAYXESH-UWTATZPHSA-N N[C@@H](C(=O)O)CS InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 (2S)-2-amino-3-sulfanylpropanoic acid 121.02 92851 DB03201 DCY 50109584 CHEMBL171281 BXGC0013765 Isaindigodione C18H18N2O4 QQDWEMDBMCNRPU-UHFFFAOYSA-N OC(=O)C1=C(C)N2C(CC1=O)CCCC12C(=Nc2c1cccc2)O InChI=1S/C18H18N2O4/c1-10-15(16(22)23)14(21)9-11-5-4-8-18(20(10)11)12-6-2-3-7-13(12)19-17(18)24/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,19,24)(H,22,23) 4'-methyl-2,2'-dioxospiro[1H-indole-3,6'-7,8,9,9a-tetrahydro-1H-quinolizine]-3'-carboxylic acid 326.13 5318488 BXGC0013766 2-METHYLHEPTADECANE C18H38 RJWUMFHQJJBBOD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(C)C InChI=1S/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3 2-methylheptadecane 254.3 15265 BXGC0013767 (Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one C21H29NO ILAQTUNYLVMXNW-SREVYHEPSA-N CCCC/C=C\CCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C21H29NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3/b7-6- 1-methyl-2-[(Z)-undec-6-enyl]quinolin-4-one 311.22 5319810 BXGC0013768 Isomyricitrin C21H20O13 FOHXFLPXBUAOJM-YUVUVMNHSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21-/m1/s1 5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 480.09 10367864 BXGC0013769 licochalcone G C21H22O5 UYRRMZSSCNIGNC-RMKNXTFCSA-N C=CC(c1cc(/C=C/C(=O)c2ccc(cc2O)O)c(cc1O)OC)(C)C InChI=1S/C21H22O5/c1-5-21(2,3)16-10-13(20(26-4)12-19(16)25)6-9-17(23)15-8-7-14(22)11-18(15)24/h5-12,22,24-25H,1H2,2-4H3/b9-6+ (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]prop-2-en-1-one 354.15 49856081 CHEMBL1644931 BXGC0013770 n.a C33H44O6 SDBGKPBIPDFPFL-IQZMWPTLSA-N CC[C@@H]([C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/c2c(C(=O)O1)cc(C)c(c2)O)C InChI=1S/C33H44O6/c1-7-20(2)31-23(5)14-15-33(39-31)19-27-18-26(38-33)13-12-22(4)30(35)21(3)10-8-9-11-25-17-29(34)24(6)16-28(25)32(36)37-27/h8-12,14-17,20-21,23,26-27,30-31,34-35H,7,13,18-19H2,1-6H3/b10-8+,11-9+,22-12+/t20-,21-,23-,26+,27-,30-,31+,33+/m0/s 536.31 BXGC0013771 n.a C19H30O5 LBIMNJHMFABCIU-GVLSGGHMSA-N OCC([C@@H]1CC[C@@H]2C(=CC[C@H]3[C@H]2CC[C@H]([C@]3(C)C=O)O)C1)(CO)O InChI=1S/C19H30O5/c1-18(9-20)16-6-2-12-8-13(19(24,10-21)11-22)3-4-14(12)15(16)5-7-17(18)23/h2,9,13-17,21-24H,3-8,10-11H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1 338.21 BXGC0013772 n.a C13H14O9 GDYGAIKPBLFCKR-TWWHWWPASA-N OC[C@@H]1O[C@H]2[C@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)O InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8+,10-,11+,12-/m0/s1 314.06 BXGC0013773 Cularicine C18H17NO4 RUNKBNVIYGVBMW-LBPRGKRZSA-N CN1CCc2c3[C@@H]1Cc1cc4OCOc4cc1Oc3c(cc2)O InChI=1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/t12-/m0/s1 311.12 442201 BXGC0013774 Cyclolinopeptide G C56H75N9O10S2 MGTCVHJATWUGDT-JVXUKOSASA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H]2N(C(=O)[C@@H](N=C([C@@H](N=C([C@@H](N=C1O)CCS(=O)C)O)CC(C)C)O)CCS(=O)C)CCC2)Cc1c[nH]c2c1cccc2)C InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21- (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone 1097.51 10724885 CHEMBL3787164 BXGC0013775 Alkannin C16H16O5 NEZONWMXZKDMKF-JTQLQIEISA-N CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione 288.1 72521 CHEMBL28457 BXGC0013776 Funtumine C21H35NO POWBIOMTXFDIOP-SYBPFIFISA-N N[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 317.27 101702 CHEMBL2322569 BXGC0013777 (1S)-1-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydro-5beta-hydroxy-7alpha-methylcyclopenta[c]pyran-4-carboxylic acid C16H24O10 YQLBRAQABHCUCV-XLVAKVDESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)C[C@@H]3O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-5-2-7(18)10-6(14(22)23)4-24-15(9(5)10)26-16-13(21)12(20)11(19)8(3-17)25-16/h4-5,7-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1 (1S,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 376.14 102019699 BXGC0013778 n.a C57H94O26 NTYAVUNEPXGZQJ-RGRFCEFISA-M OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)[ InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(7 1193.6 BXGC0013779 n.a C57H79N7O18S NLQWQLCUSBPPRU-CLQLWTEMSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H]([C@H](CC)C)C(=O)O[C@H](C)[C@H](N=C([C@@H](N=C([C@@H](COS(=O)(=O)O)OC)O)CCc2ccc(cc2)O)O)C(=N[C@H](C(=N[C@@H]2C(=O)N([C@H](C(=O)N1C)[C@H](CC)C)[C@H](O)CC2)O)CCc1ccc(c(c1)C)O)O)O InChI=1S/C57H79N7O18S/c1-10-31(3)47-57(75)82-34(6)48(62-51(69)41(23-16-35-12-19-38(65)20-13-35)58-53(71)45(80-9)30-81-83(76,77)78)54(72)59-40(24-17-36-18-26-44(66)33(5)28-36)50(68)60-42-25-27-46(67)64(55(42)73)49(32(4)11-2)56(74)63(7)43(52(70)61-47)29-37- [(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-( 1181.52 10843931 BXGC0013780 Wilfoside F C62H100O22 IIBLKIXLYUOCQN-KRZKCPRISA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]2([C@]3(O)CC InChI=1S/C62H100O22/c1-30(2)31(3)22-47(65)80-46-29-45-58(10)18-17-39(23-38(58)16-19-61(45,68)62(69)21-20-60(67,37(9)63)59(46,62)11)79-48-24-40(64)54(33(5)75-48)81-50-26-42(71-13)56(34(6)76-50)83-52-28-44(73-15)57(36(8)78-52)84-51-27-43(72-14)55(35(7)77-51 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2- 1196.67 102165353 BXGC0013781 Lycoposerramine-J C16H25NO2 QNTZOBVSDAZRHK-FGZZBPHYSA-N CC1=C[C@H]2[C@H](O)[C@H]([C@@H]3[C@@]4(C1)[C@@H]2CCCN4CCC3)O InChI=1S/C16H25NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h8,11-15,18-19H,2-7,9H2,1H3/t11-,12-,13-,14+,15+,16-/m1/s1 263.19 11021729 BXGC0013782 1-methylhydantoin C4H6N2O2 RHYBFKMFHLPQPH-UHFFFAOYSA-N OC1=NC(=O)N(C1)C InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) 1-methylimidazolidine-2,4-dione 114.04 69217 BXGC0013783 Isotaxiresinol 9,9'-acetonide C22H26O6 GACLBPGDLVRRRN-HTZUNMPGSA-N COc1cc2C[C@H]3COC(OC[C@@H]3[C@H](c2cc1O)c1ccc(c(c1)O)O)(C)C InChI=1S/C22H26O6/c1-22(2)27-10-14-6-13-8-20(26-3)19(25)9-15(13)21(16(14)11-28-22)12-4-5-17(23)18(24)7-12/h4-5,7-9,14,16,21,23-25H,6,10-11H2,1-3H3/t14-,16-,21-/m0/s1 4-[(5aR,6S,11aR)-8-hydroxy-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-6-yl]benzene-1,2-diol 386.17 102004573 BXGC0013784 4'-Hydroxy-3,5,6,7,3',5'-hexamethoxyflavone C21H22O9 AODUPPDRCWXZLS-UHFFFAOYSA-N COc1cc2oc(c3cc(OC)c(c(c3)OC)O)c(c(=O)c2c(c1OC)OC)OC InChI=1S/C21H22O9/c1-24-12-7-10(8-13(25-2)16(12)22)18-21(29-6)17(23)15-11(30-18)9-14(26-3)19(27-4)20(15)28-5/h7-9,22H,1-6H3 2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one 418.13 44258049 BXGC0013785 n.a C21H32O MFLORYHKYXIQMH-UHFFFAOYSA-N COc1cc2c(cc1C(C)C)CCC1C2(C)CCCC1(C)C InChI=1S/C21H32O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h12-14,19H,7-11H2,1-6H3 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene 300.25 627188 BXGC0013786 Saikosaponin-B3 C43H72O14 GLQYFMRUYWFXGT-ZGFARVGISA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H]([C@@]([C@@H]1CC2)(C)CO)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C)O InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24-, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4 812.49 21637635 CHEMBL3794000 BXGC0013787 garcihombronane D C30H46O4 MSMIBGMKDUWCSX-HZAMRZAGSA-N O=C(C[C@H](C1=CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C[C@H](C(=O)O)C InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h10-11,18-19,23-25,32H,8-9,12-17H2,1-7H3,(H,33,34)/t18-,19-,23-,24+,25+,28-,29-,30+/m1/s1 (2R,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid 470.34 44559191 CHEMBL469624 BXGC0013788 Osladin C45H74O17 QZOALWMSYRBZSA-JKFXPEACSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2)C(=O)CC2C3CC[C@]3(C2CCC3C(C2CCC(C(O2)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H (10R,13S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[1-[5-methyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9 886.49 11968816 BXGC0013789 n.a C30H46O6 VZYJGZZXVOHUMY-YWDIVLBZSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)C(=O)O)O)C(=O)O InChI=1S/C30H46O6/c1-16(2)17-7-12-30(25(35)36)14-13-27(4)18(22(17)30)15-19(31)23-26(3)10-9-21(32)29(6,24(33)34)20(26)8-11-28(23,27)5/h17-23,31-32H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,19+,20+,21+,22+,23-,26-,27+,28+,29-,30-/m0/s1 502.33 BXGC0013790 n.a C22H36O4 AQFJNPAKSUOMPS-ZBWGPZDVSA-N CC(=O)OC[C@]1(C)CCC[C@@H]2C1=CC[C@@H]([C@@]2(C)CC[C@H](CC(=O)O)C)C InChI=1S/C22H36O4/c1-15(13-20(24)25)10-12-22(5)16(2)8-9-18-19(22)7-6-11-21(18,4)14-26-17(3)23/h9,15-16,19H,6-8,10-14H2,1-5H3,(H,24,25)/t15-,16+,19-,21+,22-/m1/s1 364.26 BXGC0013791 (24Z)-3beta-Hydroxystigmasta-5,24(28)-diene-7-one C29H46O2 LVYIOIIDBKGTEP-WHKAJQBWSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h7,17-19,22-25,27,30H,8-16H2,1-6H3/b20-7-/t19-,22+,23-,24+,25+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one 426.35 23659788 BXGC0013792 (+/-)-1,4-O-Diferuloyl-Secoisolariciresionol C40H42O12 MOFDLYLEJWQRHD-KYHQCPCQSA-N COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1 [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 714.27 10439806 CHEMBL447988 BXGC0013793 theasaponin E1 C58H88O27 ZYXKWKYFPFVOAL-WUXQPFAESA-N C/C=C\C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CCC3[C@]4(C)CC[C@@H]([C@@]3(C)C=O)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3 InChI=1S/C58H88O27/c1-9-10-34(66)81-46-47(78-24(2)62)58(23-61)26(17-53(46,3)4)25-11-12-31-54(5)15-14-33(55(6,22-60)30(54)13-16-56(31,7)57(25,8)18-32(58)65)80-52-45(85-50-40(72)38(70)37(69)29(19-59)79-50)42(41(73)43(83-52)48(74)75)82-51-44(36(68)28(64)21-7 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(Z)-but-2-enoyl]oxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5 1216.55 44566563 CHEMBL465965 BXGC0013794 Penstemoside C17H26O11 MLTZHVBDDNOQNM-SUXXVOEXSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@H](C)C[C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8-,9-,10+,11-,12+,13-,15+,16+,17-/m1/s1 methyl (1S,4aR,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 406.15 101637370 CHEMBL3622812 BXGC0013795 phenylglyoxylic acid C8H6O3 FAQJJMHZNSSFSM-UHFFFAOYSA-N O=C(c1ccccc1)C(=O)O InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11) 2-oxo-2-phenylacetic acid 150.03 11915 DB02279 173 50102174 CHEMBL950 BXGC0013796 annonacin C35H64O7 XNODZYPOIPVPRF-CGWDHHCXSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 596.47 354398 CHEMBL67945 BXGC0013797 Methyl 14-methylhexadecanoate C18H36O2 AOAFVSVYRSUDBN-UHFFFAOYSA-N CCC(CCCCCCCCCCCCC(=O)OC)C InChI=1S/C18H36O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3 methyl 14-methylhexadecanoate 284.27 520159 BXGC0013798 (+)-Bornylene C10H16 KUKRLSJNTMLPPK-SCZZXKLOSA-N CC1(C)[C@H]2CC[C@]1(C)C=C2 InChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4,6,8H,5,7H2,1-3H3/t8-,10+/m1/s1 (1S,4R)-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene 136.13 20055133 BXGC0013799 Heptadeca-8,10-Diene-4,6-Diyne-1,12-Diol C17H24O2 UYZBGAFJAALREV-WHLLTAFYSA-N CCCCC[C@@H](/C=C/C=C/C#CC#CCCCO)O InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1 (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol 260.18 11108083 50094263 CHEMBL423178 BXGC0013800 n.a C15H26O2 YRFJMOGROZTYPC-LJISPDSOSA-N CC(=CCC[C@@H]([C@@H]1C=C[C@@]([C@H](C1)O)(C)O)C)C InChI=1S/C15H26O2/c1-11(2)6-5-7-12(3)13-8-9-15(4,17)14(16)10-13/h6,8-9,12-14,16-17H,5,7,10H2,1-4H3/t12-,13+,14-,15+/m0/s1 238.19 124679690 BXGC0013801 Monodydroxytanshinone I C18H12O4 BPLLXEHFWRSRLV-UHFFFAOYSA-N O=C1C(=O)c2c(C)coc2c2c1c1ccc(c(c1cc2)C)O InChI=1S/C18H12O4/c1-8-7-22-18-12-4-3-10-9(2)13(19)6-5-11(10)15(12)17(21)16(20)14(8)18/h3-7,19H,1-2H3 7-hydroxy-1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione 292.07 101493019 BXGC0013802 ginkgolide A C20H24O9 FPUXKXIZEIDQKW-ZJZLDMJOSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)C13C4(C2)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18?,19-,20?/m1/s1 408.14 6419993 BXGC0013803 1Isopimara-8,15-Dien-3Beta-Ol C20H32O UPEXJUYHODZFMO-QGZVKYPTSA-N C=C[C@@]1(C)CCC2=C(C1)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,16-17,21H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1 (2S,4aS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-ol 288.25 10108199 CHEMBL254635 BXGC0013804 riligustilide C24H28O4 TYSOMZQRYGBSKN-DRQJQJQISA-N CCC/C=C/1\OC(=O)C2=C1CC[C@H]1[C@@H]2[C@]2([C@H]1CCC)OC(=O)C1=C2CCC=C1 InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m1/s1 (3S,3'Z,5'aR,6'S,7'aS)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione 380.2 6442656 CHEMBL2047346 BXGC0013805 Shanzhiside-methylester C17H26O11 KKSYAZCUYVRKML-QDXNKOLPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2[C@@](C)(O)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9?,10?,11-,12+,13-,15+,16+,17+/m1/s1 methyl (1S,5R,7S)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 406.15 3085296 BXGC0013806 Keioside C28H32O16 CHOMRSQGIORTSD-CMWHQFSMSA-N COc1cc(O)cc(c1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-14(31)6-12(30)7-15(17)42-25(26)10-3-11(29)5-13(4-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27-,28-/m0/s1 5,7-dihydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 5318789 BXGC0013807 2alpha-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3alpha,7-diol C15H14O6 GMPPKSLKMRADRM-IUODEOHRSA-N Oc1ccc2c(c1)O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O InChI=1S/C15H14O6/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8/h1-2,4-6,12,15-20H,3H2/t12-,15-/m1/s1 5-[(2R,3R)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol 290.08 101846310 BXGC0013808 n.a C10H14O3 CRBSAZLIQYMCMG-GUBZILKMSA-N OCC1=C[C@@H]([C@@H]2[C@H]1CC(=O)CC2)O InChI=1S/C10H14O3/c11-5-6-3-10(13)8-2-1-7(12)4-9(6)8/h3,8-11,13H,1-2,4-5H2/t8-,9-,10-/m0/s1 182.09 BXGC0013809 sec-o-Glucosylhamaudol C21H26O10 QVUPQEXKTXSMKX-JJDILSOYSA-N OC[C@H]1O[C@@H](O[C@H]2Cc3c(OC2(C)C)cc2c(c3O)c(=O)cc(o2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/m1/s1 (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one 438.15 10478277 BXGC0013810 isoxanthochymol C38H50O6 KXTNVBQRLRYVCO-OGHRFRAUSA-N CC(=CC[C@@]12C(=O)C(=C3[C@](C1=O)(C[C@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m1/s1 602.36 21125413 BXGC0013811 n.a C17H11NO3 PKVQZNFAWUGREW-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1C(=O)c3ncc2 InChI=1S/C17H11NO3/c1-21-17-12(19)8-9-6-7-18-15-13(9)14(17)10-4-2-3-5-11(10)16(15)20/h2-8,19H,1H3 277.07 BXGC0013812 vitexin rhamnoside C27H30O14 ZIIBNXKQZAUBRD-VVZHCWMZSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27-/m0/s1 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one 578.16 5488886 CHEMBL1685071 BXGC0013813 n.a C19H30O8 XTODSGVDHGMKSN-JAAWGWRJSA-N OC[C@H]1O[C@@H](O[C@]2(C)C[C@@H](O)CC(C2=C=CC(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6-,11-,12+,14+,15-,16+,17-,19+/m0/s1 386.19 BXGC0013814 Kuwanon J C40H38O10 BDUDECZOBBDZCJ-CQZGAYFHSA-N CC(=CCc1c(O)cc(cc1O)C(=O)[C@H]1[C@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C InChI=1S/C40H38O10/c1-20(2)4-9-27-34(46)16-23(17-35(27)47)39(49)37-29(26-10-8-25(42)19-36(26)48)14-21(3)15-30(37)38-32(44)13-11-28(40(38)50)31(43)12-6-22-5-7-24(41)18-33(22)45/h4-8,10-13,15-19,29-30,37,41-42,44-48,50H,9,14H2,1-3H3/b12-6+/t29-,30+,37-/m1/s (E)-1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 678.25 45485201 CHEMBL570475 BXGC0013815 Perilloxin C16H18O4 SOTPZHKVANVGAN-CQSZACIVSA-N COc1cc2C[C@@H](Oc2c2c1C=COC=C2)C(O)(C)C InChI=1S/C16H18O4/c1-16(2,17)14-9-10-8-13(18-3)11-4-6-19-7-5-12(11)15(10)20-14/h4-8,14,17H,9H2,1-3H3/t14-/m1/s1 2-[(2R)-5-methoxy-2,3-dihydrofuro[3,2-i][3]benzoxepin-2-yl]propan-2-ol 274.12 10468570 50269153 CHEMBL522898 BXGC0013816 5-octadecanol C18H38O QANCZOOABLPKBN-UHFFFAOYSA-N CCCCCCCCCCCCCC(CCCC)O InChI=1S/C18H38O/c1-3-5-7-8-9-10-11-12-13-14-15-17-18(19)16-6-4-2/h18-19H,3-17H2,1-2H3 octadecan-5-ol 270.29 33601 BXGC0013817 7alpha-Chloro-,dihydrocinnamosmolide C17H23ClO4 VSZWKJIFSQDWII-QDEZUTFSSA-N CC(=O)O[C@@H]1[C@@H](Cl)C2=C([C@@]3([C@@H]1C(C)(C)CCC3)C)COC2=O InChI=1S/C17H23ClO4/c1-9(19)22-13-12(18)11-10(8-21-15(11)20)17(4)7-5-6-16(2,3)14(13)17/h12-14H,5-8H2,1-4H3/t12-,13+,14-,17+/m0/s1 [(4S,5S,5aS,9aS)-4-chloro-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate 326.13 14563815 CHEMBL274510 BXGC0013818 24,25-Dihydroxydammar-20-en-3-one C30H50O3 RHHDOPOBWMUHDL-HVZYUJLJSA-N C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CCC(C(O)(C)C)O InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25?,28+,29-,30-/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 458.38 57404333 BXGC0013819 6-Isoinosine C10H12N4O5 PFUVWXNGEZZGDC-PILSHRGASA-N OC[C@H]1OC([C@@H]([C@@H]1O)O)n1cnc2c1nc(O)nc2 InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)9(19-5)14-3-12-4-1-11-10(18)13-8(4)14/h1,3,5-7,9,15-17H,2H2,(H,11,13,18)/t5-,6-,7-,9?/m1/s1 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-2-one 268.08 11357654 BXGC0013820 2-methylpentane C6H14 AFABGHUZZDYHJO-UHFFFAOYSA-N CCCC(C)C InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 2-methylpentane 86.11 7892 CHEMBL30909 BXGC0013821 (E)-3-Hydroxy-5,6-dihydro-beta-ionone C13H22O2 FEQPLOLFLKUQNO-KQKLDACOSA-N O[C@H]1C[C@@H](C)[C@@H](C(C1)(C)C)/C=C/C(=O)C InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/b6-5+/t9-,11+,12+/m1/s1 (E)-4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one 210.16 21630918 CHEMBL2392479 BXGC0013822 Isomangiferolic acid C30H48O3 CYHOTEDWAOHQLA-AKGXXHIGSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1 456.36 14034468 CHEMBL558710 BXGC0013823 n.a C39H50O24 WGIYIIVVCUJTAO-CJLUPAMMSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)O[C@@H]([C@H]2O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35 902.27 BXGC0013824 Astragalin C21H20O11 JPUKWEQWGBDDQB-ZVIPYZFUSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17?,18?,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 44258797 BXGC0013825 4H-Cyclopenta[c]furan-4-aceticacid,5,6-dihydro-5,6-dihydroxy-, - C9H10O5 DTHUVZQMVMVXNB-LVSIQRNOSA-N OC(=O)C[C@H]1c2cocc2[C@@H]([C@@H]1O)O InChI=1S/C9H10O5/c10-7(11)1-4-5-2-14-3-6(5)9(13)8(4)12/h2-4,8-9,12-13H,1H2,(H,10,11)/t4-,8+,9-/m0/s1 2-[(4S,5R,6S)-4,5-dihydroxy-5,6-dihydro-4H-cyclopenta[c]furan-6-yl]acetic acid 198.05 45098905 BXGC0013826 n.a C14H25N3O9 BTGYSUHNSKOEKC-KDVPNKOHSA-N N#C[C@H](N[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)CN[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C14H25N3O9/c15-1-5(17-14-11(23)8(20)6(19)4-25-14)2-16-13-12(24)10(22)9(21)7(3-18)26-13/h5-14,16-24H,2-4H2/t5-,6-,7+,8-,9+,10-,11+,12+,13+,14+/m0/s1 379.16 BXGC0013827 (-)-Hinokinin C20H18O6 DDWGQGZPYDSYEL-CABCVRRESA-N O=C1OC[C@H]([C@@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1 (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one 354.11 11002708 CHEMBL180970 BXGC0013828 n.a C37H50N4O2 YLCJIWKKTUUEQE-YPKACTCFSA-N CN1CCc2c([C@H]1C1=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]1[C@@]1([C@H]3N3[C@H](C1)C=CCCCC3)C4)[nH]c1c2cccc1O InChI=1S/C37H50N4O2/c1-39-21-16-28-27-14-12-15-31(42)32(27)38-33(28)34(39)29-24-37(43)18-9-5-2-3-6-10-19-40-22-17-30(29)36(25-40)23-26-13-8-4-7-11-20-41(26)35(36)37/h2,5,8,12-15,24,26,30,34-35,38,42-43H,3-4,6-7,9-11,16-23,25H2,1H3/b5-2-,13-8-/t26-,30-,34+ 582.39 BXGC0013829 Isoamaranthin C30H34N2O19 HNGVOGUQLNOBKK-UELJFMSOSA-N OC[C@H]1O[C@@H](Oc2cc3C[C@@H](N(c3cc2O)/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46, (2S)-4-[(E)-2-[(2R)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid 726.18 102154177 BXGC0013830 Bavachinin C21H20O4 BVTZAHKRSBADDO-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2cc1CC=C(C)C)c1ccc(cc1)O InChI=1S/C21H20O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-12,22H,5H2,1-3H3 2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one 336.14 44584224 50084041 CHEMBL458053 BXGC0013831 5-Hydroxy-7,2',6'-trimethoxyflavone C18H16O6 SYNMHBLAWSMSHJ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1c(OC)cccc1OC InChI=1S/C18H16O6/c1-21-10-7-11(19)17-12(20)9-16(24-15(17)8-10)18-13(22-2)5-4-6-14(18)23-3/h4-9,19H,1-3H3 2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one 328.09 5318369 BXGC0013832 Fastigilin B C20H26O6 DLISCHVYLYGCNV-HJDABSCOSA-N CC(=CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)C InChI=1S/C20H26O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10-12,15-18,23H,1-5H3/t10-,11-,12-,15+,16+,17-,18-,20-/m0/s1 [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate 362.17 442241 CHEMBL1213003 BXGC0013833 n-hexylbenzene C12H18 LTEQMZWBSYACLV-UHFFFAOYSA-N CCCCCCc1ccccc1 InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3 hexylbenzene 162.14 14109 3GZ BXGC0013834 alpha-solamargine C45H73NO16 QCTMYNGDIBTNSK-QEXRXOOOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4C3CC[C@]3(C4CC4C3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1 883.49 118701087 BXGC0013835 Leiocarpin A C13H14O4 ZPVLUTBGTWEMGV-VCDKRKBESA-N O=C1C[C@H]2C[C@@H](O1)[C@@H]([C@H](O2)c1ccccc1)O InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13-/m1/s1 (1R,3R,4S,5R)-4-hydroxy-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one 234.09 102591096 BXGC0013836 SCULPONIN L C20H26O6 CUCFNRCZJOPOQI-ODKKBYQLSA-N OC[C@]1(C)CC=C[C@@]23[C@@H]1[C@H](O)[C@@](O)(OC2)[C@]12[C@H]3C(=O)C[C@H](C1)C(=C)[C@H]2O InChI=1S/C20H26O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h3,5,11,13-16,21,23-25H,1,4,6-9H2,2H3/t11-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 362.17 102298136 BXGC0013837 n.a C27H44O5 HWRWJKSMHUEDGF-NXAZENBPSA-N OC[C@@H](CC[C@@H]([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)O)C InChI=1S/C27H44O5/c1-15(14-28)5-8-22(30)16(2)25-23(31)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(32)27(21,25)4/h11,15-16,19-25,28,30-32H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22+,23+,24-,25+,26+,27-/m1/s1 (8R,9S,10R,12R,13S,14S,16S,17R)-17-[(2S,3S,6R)-3,7-dihydroxy-6-methylheptan-2-yl]-12,16-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 448.32 71568709 CHEMBL2337720 BXGC0013838 n.a C52H84O21 KSTQGAKOIAOIMP-QTQMMCRUSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H84O21/c1-23-32(56)36(60)39(63)43(69-23)72-41-34(58)27(55)20-67-45(41)68-21-28-35(59)37(61)40(64)44(70-28)73-46(65)52-16-14-47(2,3)18-25(52)24-8-9-30-48(4)12-11-31(71-42-38(62)33(57)26(54)19-66-42)49(5,22-53)29(48)10-13-51(30,7)50(24,6)15-17-5 1044.55 BXGC0013839 n.a C34H46O9 WNMNOTRKSZQFML-AZCSNNFNSA-N OC(=O)CCCCCCC(=O)O[C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C34H46O9/c1-20(35)41-30-29(21-10-13-27(38)40-19-21)33(3)17-15-24-25(34(33)31(30)43-34)12-11-22-18-23(14-16-32(22,24)2)42-28(39)9-7-5-4-6-8-26(36)37/h10,13,19,22-25,29-31H,4-9,11-12,14-18H2,1-3H3,(H,36,37)/t22-,23-,24+,25+,29+,30-,31-,32-,33-,34-/ 598.31 BXGC0013840 n.a C23H36O3 CUMXMFWUFRFNQK-OWNZSMNJSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]13[C@@H]2CC[C@@H](C1)[C@]1(C3)COC(O1)(C)C)C InChI=1S/C23H36O3/c1-19(2)16-8-11-22-12-15(23(13-22)14-25-20(3,4)26-23)6-7-17(22)21(16,5)10-9-18(19)24/h15-17H,6-14H2,1-5H3/t15-,16-,17+,21-,22+,23-/m0/s1 360.27 BXGC0013841 n.a C41H70O12 GYEKCJGRICQYHS-PGYIIFTFSA-N O[C@@H](C(=C)C)CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C41H70O12/c1-21(2)24(42)12-18-41(8,53-36-34(49)32(47)31(46)26(52-36)20-51-35-33(48)30(45)25(43)19-50-35)23-11-16-39(6)22(23)9-10-28-38(5)15-14-29(44)37(3,4)27(38)13-17-40(28,39)7/h22-36,42-49H,1,9-20H2,2-8H3/t22-,23+,24-,25-,26-,27+,28-,29+,30+,3 754.49 BXGC0013842 Piperol A C20H24O5 MDBRPWOYUFAZSN-SOUCHZLYSA-N C=CC[C@@]12C[C@H]([C@H]([C@@H]2O)C(=O)C(=C1)OC)c1ccc(c(c1)OC)OC InChI=1S/C20H24O5/c1-5-8-20-10-13(12-6-7-14(23-2)15(9-12)24-3)17(19(20)22)18(21)16(11-20)25-4/h5-7,9,11,13,17,19,22H,1,8,10H2,2-4H3/t13-,17-,19-,20+/m0/s1 (1R,5R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one 344.16 102586046 BXGC0013843 n.a C42H64O15 BCNKILSUUHWRTG-WTRZSJPGSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51 808.42 BXGC0013844 (E)-3,4-Dihydroxy-5-methoxycinnamoyl 6-O-[2-O-[(E)-3-methoxy-4-hydroxycinnamoyl]-beta-D-glucopyranosyl]-beta-D-glucopyranoside C32H38O18 SEVJYMQXYBHPLE-ORCPWHRNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3cc(O)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C32H38O18/c1-44-18-10-14(3-6-16(18)34)4-7-22(36)49-30-28(42)25(39)20(12-33)47-32(30)46-13-21-26(40)27(41)29(43)31(48-21)50-23(37)8-5-15-9-17(35)24(38)19(11-15)45-2/h3-11,20-21,25-35,38-43H,12-13H2,1-2H3/b7-4+,8-5+/t20-,21-,25-,26-,27+,28+,29-,30- [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 710.21 24827937 BXGC0013845 n.a C27H42O MNROHYHANPHBJO-NNUSOKIPSA-N CC[C@H](/C=C/[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H42O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-10,18-19,21,23-25,28H,6,11-17H2,1-5H3/b8-7+/t18-,19+,21+,23-,24-,25-,26+,27-/m1/s1 382.32 BXGC0013846 Epimedokoreanoside II C35H42O16 UYALDZZEAZIEME-GBPKPTSISA-N OCC1O[C@@H](OC2[C@H](O)[C@@H](OC([C@@H]2OC(=O)C)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-25(41)32(30(49-31(19)23)17-7-9-18(45-5)10-8-17)50-35-28(44)33(29(15(3)46-35)47-16(4)37)51-34-27(43)26(42)24(40)22(13-36)48-34/h6-10,12,15,22,24,26-29,33-36,38-40,42-44H,11,13H2,1-5H3/t15?,22?,24-,26+,27 [(3S,5S,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate 718.25 44259071 BXGC0013847 DELTA3,5-Deoxytigogenin C27H40O3 GPPRBZOWVGZNTF-FMSXYJKNSA-N C[C@@H]1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CC=C3[C@](C1CC2)(C)CCC(=C3)O)C InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,13,16-17,20-24,28H,6-12,14-15H2,1-4H3/t16-,17?,20?,21?,22?,23?,24?,25+,26+,27?/m1/s1 412.3 5316572 BXGC0013848 Calamusin H C15H22O3 CFKUXGMWJIWBHI-BYCMXARLSA-N O[C@H]1c2c(ccc(c2[C@@H](C[C@@]1(C)O)O)C)C(C)C InChI=1S/C15H22O3/c1-8(2)10-6-5-9(3)12-11(16)7-15(4,18)14(17)13(10)12/h5-6,8,11,14,16-18H,7H2,1-4H3/t11-,14+,15-/m1/s1 (1S,2R,4R)-2,5-dimethyl-8-propan-2-yl-3,4-dihydro-1H-naphthalene-1,2,4-triol 250.16 60156150 CHEMBL2063124 BXGC0013849 3beta,24-Dihydroxyoleana-12-ene-27-oic acid C30H48O4 HQGWITLOHQUPBL-LMZUXBMISA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 (4aR,6aR,6aR,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 472.36 44236364 CHEMBL552055 BXGC0013850 Robustaflavone C30H18O10 BORWSEZUWHQTOK-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)O InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 538.09 5281694 CHEMBL63677 BXGC0013851 (4S,5S)-5-[(1R,2R)-2-Hydroxy-2-Methyl-5-Oxocyclopent-3-En-1-Yl]-3-Methylidene-4-(3-Oxobutyl)Oxolan-2-One C15H18O5 RTOGTHJTQOMSQZ-QMPIGLIWSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@H]1C(=O)C=C[C@@]1(C)O InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12+,13-,15+/m0/s1 (4S,5S)-5-[(1R,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one 278.12 13918470 CHEMBL467620 BXGC0013852 n.a C15H22O3 YFJGKPLRMWQNGT-XGXDMWQASA-N OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1=O)[C@](C2)(C)CO InChI=1S/C15H22O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h5,12-13,16-17H,1,3-4,6-9H2,2H3/b11-5-/t12-,13-,15+/m1/s1 250.16 BXGC0013853 Histamine C5H9N3 NTYJJOPFIAHURM-UHFFFAOYSA-O C(c1cnc[nH]1)C[NH3+] InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1 hydron;2-(1H-imidazol-5-yl)ethanamine 112.09 25201573 BXGC0013854 Histamine C5H9N3 NTYJJOPFIAHURM-UHFFFAOYSA-N NCCc1cnc[nH]1 InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) 2-(1H-imidazol-5-yl)ethanamine 111.08 774 DB05381 HSM 7966 CHEMBL90 BXGC0013855 Vitisin A C56H42O12 XAXVWWYPKOGXSY-DBHYGPPCSA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(ccc2O)/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2cc(O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,4 906.27 16131430 CHEMBL507409 BXGC0013856 2-hydroxypentanoic acid C5H10O3 JRHWHSJDIILJAT-UHFFFAOYSA-N CCCC(C(=O)O)O InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) 2-hydroxypentanoic acid 118.06 98009 BXGC0013857 2,2'-Di-(2-phenylethyl)-8,6'-dihydroxy-5,5'-bichromone (AH11) C34H26O6 SMOBXNQIPGOTNB-UHFFFAOYSA-N O=c1cc(CCc2ccccc2)oc2c1c(ccc2O)c1c(O)ccc2c1c(=O)cc(o2)CCc1ccccc1 InChI=1S/C34H26O6/c35-26-17-18-30-33(29(38)19-23(39-30)13-11-21-7-3-1-4-8-21)31(26)25-15-16-27(36)34-32(25)28(37)20-24(40-34)14-12-22-9-5-2-6-10-22/h1-10,15-20,35-36H,11-14H2 8-hydroxy-5-[6-hydroxy-4-oxo-2-(2-phenylethyl)chromen-5-yl]-2-(2-phenylethyl)chromen-4-one 530.17 5316930 BXGC0013858 n.a C22H22O11 POZDZAFHYWTJCO-GHHVHKICSA-N OC[C@H]1O[C@H](Oc2cc(OC)cc3c2c(=O)c(c(o3)c2ccc(cc2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C22H22O11/c1-30-11-6-12-15(17(26)19(28)21(31-12)9-2-4-10(24)5-3-9)13(7-11)32-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18,20,22-25,27-29H,8H2,1H3/t14-,16+,18+,20-,22+/m1/s1 462.12 BXGC0013859 Hydroxyornoside C32H36O14 DLYOKZZUSFCIKC-WZLAJBPLSA-N C/C=C\1/[C@@H](OC=C2[C@H]1CC(=O)OCCc1ccc(c(c1)Oc1ccc(C(COC2=O)O)cc1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H36O14/c1-2-19-20-12-26(36)41-10-9-16-3-8-22(34)24(11-16)44-18-6-4-17(5-7-18)23(35)15-42-30(40)21(20)14-43-31(19)46-32-29(39)28(38)27(37)25(13-33)45-32/h2-8,11,14,20,23,25,27-29,31-35,37-39H,9-10,12-13,15H2,1H3/b19-2+/t20-,23?,25+,27+,28-,29+, 644.21 21575881 BXGC0013860 BetulalbusideA C16H28O7 WEHZDNHJZBEGME-PAHMEIBGSA-N OC[C@H]1O[C@@H](OC/C(=C/CC[C@](C=C)(O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15-,16+/m1/s1 (2R,3R,4S,5S,6R)-2-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 332.18 10382095 CHEMBL1779145 BXGC0013861 Octyl valerate C13H26O2 OUYCCOBIJYUMAK-UHFFFAOYSA-N CCCCCCCCOC(=O)CCCC InChI=1S/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3 octyl pentanoate 214.19 79545 BXGC0013862 2,6-Diacetyl-7,9-Dihydroxy-8,9B-Dimethyldibenzofuran-1,3-Dione C18H16O7 CUCUKLJLRRAKFN-UHFFFAOYSA-N CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione 344.09 5646 50202829 CHEMBL1375951 BXGC0013863 n.a C20H30O3 DYNISIGUMYFVJW-HROONELDSA-N CC(C1=CC2=CC[C@H]3[C@]([C@H]2C[C@@H]1O)(C)CCC[C@@]3(C)C(=O)O)C InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16-,17-,19+,20+/m0/s1 (1R,4aR,4bR,6S,10aS)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 318.22 BXGC0013864 Neriantin C29H42O9 RAYDSAOBFLQKKD-QJVMROPUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2C3CC[C@]3([C@@H]2[C@H](O)C=C3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H42O9/c1-28-7-5-16(37-27-26(35)25(34)24(33)21(12-30)38-27)10-15(28)3-4-17-18(28)6-8-29(2)19(11-20(31)23(17)29)14-9-22(32)36-13-14/h9,11,15-18,20-21,23-27,30-31,33-35H,3-8,10,12-13H2,1-2H3/t15-,16+,17-,18?,20-,21-,23+,24-,25+,26-,27-,28+,29-/m1 3-[(3S,5R,8R,10S,13S,14R,15R)-15-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.28 6325741 BXGC0013865 3,4-Methylenedioxycinnamaldehyde C10H8O3 HZUFMSJUNLSDSZ-OWOJBTEDSA-N O=C/C=C/c1ccc2c(c1)OCO2 InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+ (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal 176.05 5374493 CHEMBL2299415 BXGC0013866 2,4-Dimethylaniline C8H11N CZZZABOKJQXEBO-UHFFFAOYSA-N Cc1ccc(c(c1)C)N InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 2,4-dimethylaniline 121.09 7250 51S 74411 CHEMBL1490826 BXGC0013867 (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-Trimethyl-17-((R)-6-Methyl-5-Methyleneheptan-2-Yl)Hexadecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol C29H50O BTBRBCIRTOKWDH-CNDFOAKRSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 71718619 50427029 CHEMBL2322192 BXGC0013868 n.a C15H18O8 BLAKLJDVFMLDKM-NNSWDRINSA-N O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O)/C=C\c1ccc(cc1)O InChI=1S/C15H18O8/c16-8-4-1-7(2-5-8)3-6-9(17)23-15-13(21)11(19)10(18)12(20)14(15)22/h1-6,10-16,18-22H/b6-3-/t10-,11-,12-,13+,14-,15-/m1/s1 326.1 BXGC0013869 7R,8R-4,9,9'-Trihydroxy-3,3'-Dimethoxy-8-O-4'-Neolignan C20H26O7 DBIKJXXBCAHHMC-WOJBJXKFSA-N OCCCc1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m1/s1 (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol 378.17 13893598 CHEMBL1760591 BXGC0013870 Isoscoparin C22H22O11 KOMUHHCFAXYRPO-DGHBBABESA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 462.12 442611 BXGC0013871 Punicalin C34H22O22 IQHIEHIKNWLKFB-GEIWXXOPSA-N OC1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25+,26+,27+,34?/m0/s1 782.06 44567214 BXGC0013872 Deacetylvindoline C23H30N2O5 ZDKMPOJNYNVYLA-WXBCHJSSSA-N COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CCN2C3[C@@]([C@H]([C@]1(O)C(=O)OC)O)(CC)C=CC2 InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17?,18-,19-,21-,22-,23+/m1/s1 414.22 118701145 BXGC0013873 n.a C12H14O8 VWQASRWQZBVNEI-QFOLPQNPSA-N O[C@H]1CO[C@@H]([C@H]([C@H]1O)O)OC(=O)c1ccc(c(c1)O)O InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2/t8-,9-,10-,12+/m0/s1 286.07 BXGC0013874 n.a C49H42O20 KIRBPGMHGPWCPX-ZKXXPUDCSA-O COc1cc(cc(c1O)OC)C1=C(O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)c2c3c(O1)cc(O)cc3[o+]c(c2)c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O InChI=1S/C49H42O20/c1-62-35-12-22(13-36(63-2)41(35)58)46-48(69-49-44(61)43(60)42(59)37(67-49)19-64-38(57)10-5-20-3-7-23(50)8-4-20)26-17-34(65-32-14-24(51)15-33(66-46)39(26)32)40-30(55)18-28(53)25-16-31(56)45(68-47(25)40)21-6-9-27(52)29(54)11-21/h3-15,17-1 952.24 BXGC0013875 n.a C30H50O YRPMZHRSQIFCLR-VRDGARFASA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H]([C@H]2C[C@]2(C)[C@H](C(C)C)C)C)C)C1)C InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1 426.39 BXGC0013876 Davidiol A C42H32O9 QDEHKEFWCRAFDN-HOWWATCWSA-N Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2[C@H]2c3c4[C@@H]1[C@H](c1cc(O)cc(c1)O)[C@H](c4c(cc3O[C@@H]2c1ccc(cc1)O)O)c1ccc(cc1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34+,35-,37+,40+,42-/m1/s1 680.2 11614520 BXGC0013877 n.a C20H26O5 YZMCEIPMEWQHNJ-MRAULBJFSA-N CC(=CC(=O)O[C@@H]1c2c(C)coc2[C@@H]([C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)O)C InChI=1S/C20H26O5/c1-10(2)8-14(22)25-19-15-11(3)9-24-18(15)17(23)16-13(21)7-6-12(4)20(16,19)5/h8-9,12,16-17,19,23H,6-7H2,1-5H3/t12-,16+,17+,19+,20+/m0/s1 346.18 BXGC0013878 cassipourol C20H38O UDNYCQANCWSNDB-MBNCDAFSSA-N OC/C=C(/CCCC(CC[C@H]1[C@@H](C)CCCC1(C)C)C)\C InChI=1S/C20H38O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h13,16,18-19,21H,6-12,14-15H2,1-5H3/b17-13+/t16?,18-,19-/m0/s1 (E)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohexyl]non-2-en-1-ol 294.29 11500301 CHEMBL482226 BXGC0013879 Isoarnottianamide C21H19NO6 VAAALYZSWYRNHB-UHFFFAOYSA-N O=CN(c1c(ccc2c1cc1OCOc1c2)c1cc(OC)c(cc1O)OC)C InChI=1S/C21H19NO6/c1-22(10-23)21-13(15-8-17(25-2)18(26-3)9-16(15)24)5-4-12-6-19-20(7-14(12)21)28-11-27-19/h4-10,24H,11H2,1-3H3 N-[6-(2-hydroxy-4,5-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide 381.12 14189418 BXGC0013880 Gallicynoic Acid C C16H26O4 IJBTXFFPFVNDAG-FZXWVIKQSA-N CCCC[C@H](C#C[C@H](/C=C\CCCCCC(=O)O)O)O InChI=1S/C16H26O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h7,10,14-15,17-18H,2-6,8-9,11H2,1H3,(H,19,20)/b10-7-/t14-,15+/m1/s1 (Z,9S,12R)-9,12-dihydroxyhexadec-7-en-10-ynoic acid 282.18 24800365 BXGC0013881 Cucurbitacin I C30H42O7 NISPVUDLMHQFRQ-MKIKIEMVSA-N OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione 514.29 5281321 CHEMBL387737 BXGC0013882 Cucurbitacin I C30H42O7 NISPVUDLMHQFRQ-MKIKIEMVSA-M [O-]C1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/p-1/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-2-olate 513.29 25245009 BXGC0013883 n.a C22H32O3 XWVGMPJQSWKTJV-BHDDXSALSA-N CC(=O)OC[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C InChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-25-15(3)23)9-6-10-22(20,5)18(16)12-19(17)24/h11-12,14,20,24H,6-10,13H2,1-5H3/t20-,21+,22+/m0/s1 344.24 BXGC0013884 DIHYDROXANTHYLETIN C14H14O3 OHVLVQZSSLHFMS-UHFFFAOYSA-N CC1(C)CCc2c(O1)cc1c(c2)ccc(=O)o1 InChI=1S/C14H14O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-4,7-8H,5-6H2,1-2H3 2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one 230.09 10466390 50361394 CHEMBL1934198 BXGC0013885 Officinoside B C19H32O8 PIVPPCDKFVJHEG-HJENAKRGSA-N OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C3=C[C@@H](O[C@@]3(C2)C)[C@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-9(21)11-5-13-18(2,3)6-10(7-19(13,4)27-11)25-17-16(24)15(23)14(22)12(8-20)26-17/h5,9-12,14-17,20-24H,6-8H2,1-4H3/t9-,10+,11-,12-,14-,15+,16-,17-,19-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(2R,6S,7aR)-2-[(1R)-1-hydroxyethyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 388.21 11090373 BXGC0013886 n.a C26H28O16 YNMFDPCLPIMRFD-PEXUZNNCSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15-,17+,18-,20+,21-,22-,25+,26+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 596.14 5315208 BXGC0013887 Agroastragaloside III C51H82O21 HOCJNIQHRKBJPF-ZJAHRDLLSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O)C4)[C@@]2(C)CC[C@H](O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H82O21/c1-22(54)65-38-25(57)20-64-44(39(38)66-23(2)55)70-30-11-13-51-21-50(51)15-14-47(7)40(49(9)12-10-31(71-49)46(5,6)72-43-37(63)35(61)33(59)28(19-53)69-43)24(56)17-48(47,8)29(50)16-26(41(51)45(30,3)4)67-42-36(62)34(60)32(58)27(18-52)68-42/h 1030.53 101919088 BXGC0013888 n.a C20H24NO4 YHJFRXGWUVSYOV-CYBMUJFWSA-N COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@@H](C2)[N](C)(C)CC3 InChI=1S/C20H24NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13,22-23H,7-9H2,1-4H3/t13-/m1/s1 342.17 BXGC0013889 Acetylcarnitine C9H17NO4 RDHQFKQIGNGIED-UHFFFAOYSA-N [O-]C(=O)CC(C[N+](C)(C)C)OC(=O)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3 3-acetyloxy-4-(trimethylazaniumyl)butanoate 203.12 1 BXGC0013890 Eleutheroside D C34H46O18 FFDULTAFAQRACT-OVUSVGQASA-N OC[C@H]1O[C@H](Oc2c(OC)cc(cc2OC)C2OCC3C2COC3c2cc(OC)c(c(c2)OC)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22-,23-,24-,25+,26+, (2R,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 742.27 71307453 BXGC0013891 n.a C25H32O6 NNDVTATUDYVDLR-VRRSIBRQSA-N CC(=CC(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)C=C(C)C)c1c(C2=O)occ1C)C InChI=1S/C25H32O6/c1-13(2)10-19(26)30-18-9-8-17-22(28)23-21(15(5)12-29-23)24(25(17,7)16(18)6)31-20(27)11-14(3)4/h10-12,16-18,24H,8-9H2,1-7H3/t16-,17+,18-,24+,25+/m0/s1 428.22 BXGC0013892 n-Amylcyclohexane C11H22 HLTMUYBTNSVOFY-UHFFFAOYSA-N CCCCCC1CCCCC1 InChI=1S/C11H22/c1-2-3-5-8-11-9-6-4-7-10-11/h11H,2-10H2,1H3 pentylcyclohexane 154.17 20284 BXGC0013893 elephantorrhizol C15H14O8 PONGJRZSHJPTOF-LKFCYVNXSA-N O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)c(O)c(c(c2O)O)O InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,6,7,8-pentol 322.07 11988716 CHEMBL2392477 BXGC0013894 n.a C53H88O20 KDRPNYQNFFABQP-ZSPUFENASA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2C[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H88O20/c1-25(2)9-8-15-53(66,24-69-47-43(65)41(63)39(61)32(20-54)71-47)28-12-16-50(6)27(28)10-11-34-51(50,7)17-13-33-49(4,5)35(14-18-52(33,34)23-55)72-48-45(70-31-19-26(3)36(58)40(62)38(31)60)44(30(57)22-68-48)73-46-42(64)37(59)29(56)21-67-46/h 1044.59 BXGC0013895 (3S,3Ar,4S,6Ar,8S,9S,9Ar,9Br)-4,8-Dihydroxy-3,9-Dimethyl-6-Methylidene-3,3A,4,5,6A,7,8,9,9A,9B-Decahydroazuleno[4,5-B]Furan-2-One C15H22O4 LWHRXFOPIDTJSG-PFKAGXPPSA-N C[C@@H]1[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C InChI=1S/C15H22O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1 (3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one 266.15 14589530 CHEMBL1441727 BXGC0013896 Beta,Beta-Dimethylacrylalkannin C21H22O6 BATBOVZTQBLKIL-KRWDZBQOSA-N CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1 [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate 370.14 442720 CHEMBL513640 BXGC0013897 L-Epicatechin C15H14O6 PFTAWBLQPZVEMU-WUJWULDRSA-N Oc1cc2O[C@@H](c3ccc(c(c3)O)O)C(Cc2c(c1)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13?,15-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 290.08 12309507 BXGC0013898 Molephantin C19H22O6 LXINRHXYVUTAMQ-XTLRTUJBSA-N C/C/1=C\C(=O)/C=C(/C)\[C@H]([C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16+,17-/m0/s1 [(3aR,4S,6E,9Z,11R,11aS)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate 346.14 5319859 BXGC0013899 phytocassane C C20H30O3 YQESGDRIAQDEQE-KETKXCOSSA-N C=CC1=CC(=O)[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)[C@H](O)C[C@@H](C1(C)C)O InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18+,20+/m0/s1 (1R,4aS,4bS,5R,7S,8aS,10aS)-2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one 318.22 10041597 BXGC0013900 2-amino-4-chlorobenzamide C7H7ClN2O QNEJYHVIYJFNHC-UHFFFAOYSA-N Clc1ccc(c(c1)N)C(=N)O InChI=1S/C7H7ClN2O/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H2,10,11) 2-amino-4-chlorobenzamide 170.02 12374837 BXGC0013901 n.a C10H14O YZNIFKFTGCAOST-UWVGGRQHSA-N O=CC1=CC[C@@]2([C@H]1C2)C(C)C InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3,6-7,9H,4-5H2,1-2H3/t9-,10-/m0/s1 (5R)-1-propan-2-ylbicyclo[3.1.0]hex-3-ene-4-carbaldehyde 150.1 BXGC0013902 Nepalensinol G C56H40O13 DQRZXILSJKXVQV-ZTCOFPSZSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@@H]2C3=C([C@H]1[C@H]1[C@H](c4ccc(cc4)O)c4c(O)cc(cc4[C@@H]4c5c1cc(O)cc5O[C@H]4c1ccc(cc1)O)O)C(=O)C(=O)C=C3O[C@H]2c1ccc(cc1)O)O InChI=1S/C56H40O13/c57-28-9-1-24(2-10-28)43-45-35(17-32(61)20-38(45)64)49-47-37(19-34(63)22-41(47)68-55(49)26-5-13-30(59)14-6-26)48(43)52-44(25-3-11-29(58)12-4-25)46-36(18-33(62)21-39(46)65)50-51-42(23-40(66)54(67)53(51)52)69-56(50)27-7-15-31(60)16-8-27/h 920.25 16155009 BXGC0013903 n.a C19H24O9 XPFFFXIOYCKIEP-JULHQIJXSA-N CC[C@H](c1cc(=O)c2c(o1)c(c(cc2O)O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C19H24O9/c1-3-7(2)11-5-10(23)13-8(21)4-9(22)14(18(13)27-11)19-17(26)16(25)15(24)12(6-20)28-19/h4-5,7,12,15-17,19-22,24-26H,3,6H2,1-2H3/t7-,12-,15-,16+,17-,19+/m1/s1 396.14 BXGC0013904 Septicine C24H29NO4 MXMHNOVMTJDCLE-GOSISDBHSA-N COc1ccc(cc1OC)C1=C(C[C@@H]2N(C1)CCC2)c1ccc(c(c1)OC)OC InChI=1S/C24H29NO4/c1-26-21-9-7-16(12-23(21)28-3)19-14-18-6-5-11-25(18)15-20(19)17-8-10-22(27-2)24(13-17)29-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3/t18-/m1/s1 (8aR)-6,7-bis(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine 395.21 10763252 CHEMBL1092163 BXGC0013905 alpha-Alasken-8-one C15H22O ZZDZYXINURVBJN-IUODEOHRSA-N CC1=CC[C@@]2(CC1)[C@H](C)CC(=O)C2=C(C)C InChI=1S/C15H22O/c1-10(2)14-13(16)9-12(4)15(14)7-5-11(3)6-8-15/h5,12H,6-9H2,1-4H3/t12-,15-/m1/s1 (1R,5S)-1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-8-en-3-one 218.17 15894374 BXGC0013906 Caryachine C19H19NO4 TZJNFQHUSMXCIT-GJZGRUSLSA-N COc1cc2C[C@@H]3N([C@H](c2cc1O)Cc1c3cc2OCOc2c1)C InChI=1S/C19H19NO4/c1-20-14-4-11-6-18-19(24-9-23-18)8-13(11)15(20)3-10-5-17(22-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m0/s1 325.13 44575219 50259678 CHEMBL480663 BXGC0013907 n.a C29H38O14 ZHCBJVBZMJHCCN-AFIZZAFPSA-N OCCCOC(=O)CCc1cc(OC)c(c(c1)c1cc(CCC(=O)O)cc(c1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H38O14/c1-39-19-12-15(4-6-22(32)33)10-17(24(19)35)18-11-16(5-7-23(34)41-9-3-8-30)13-20(40-2)28(18)43-29-27(38)26(37)25(36)21(14-31)42-29/h10-13,21,25-27,29-31,35-38H,3-9,14H2,1-2H3,(H,32,33)/t21-,25-,26+,27-,29+/m1/s1 610.23 BXGC0013908 Thalsimine C38H40N2O7 YWNUNVSMOKMJMG-LJAQVGFWSA-N COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3c1cc(Oc1c4[C@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3 InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1 636.28 362568 BXGC0013909 Mallotinic Acid C34H26O23 AJIFASHLGBHDDS-GEFDNOIESA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,3 802.09 10056140 50250994 CHEMBL448796 BXGC0013910 4-[2,4-Dinitro-5-(2,4,6-Trimethylphenoxy)Anilino]Benzonitrile C22H18N4O5 IQTVWGJWEJIBHJ-UHFFFAOYSA-N N#Cc1ccc(cc1)Nc1cc(Oc2c(C)cc(cc2C)C)c(cc1N(=O)=O)N(=O)=O InChI=1S/C22H18N4O5/c1-13-8-14(2)22(15(3)9-13)31-21-10-18(19(25(27)28)11-20(21)26(29)30)24-17-6-4-16(12-23)5-7-17/h4-11,24H,1-3H3 4-[2,4-dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile 418.13 49777919 CHEMBL1173109 BXGC0013911 Plumericin C15H14O6 VFXXNAVZODKBIW-FONPPYIRSA-N COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C\C)/C1O2 InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11?,14-,15+/m1/s1 290.08 10108263 BXGC0013912 1-Acetoxyoctadiene C10H16O2 RDOHPVPONNHSPH-BQYQJAHWSA-N C=CCCC/C=C/COC(=O)C InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3,7-8H,1,4-6,9H2,2H3/b8-7+ [(2E)-octa-2,7-dienyl] acetate 168.12 5363376 BXGC0013913 n.a C19H36O8 FCQVOJCIINOTRU-LKPJAFIRSA-N OC[C@H]1C[C@@H](OOCCC(C)C)[C@@H](C[C@@H]1O)O[C@H]1C[C@@H](O)[C@@H]([C@H](C1)CO)O InChI=1S/C19H36O8/c1-11(2)3-4-25-27-18-6-12(9-20)15(22)8-17(18)26-14-5-13(10-21)19(24)16(23)7-14/h11-24H,3-10H2,1-2H3/t12-,13-,14-,15+,16-,17-,18-,19-/m1/s1 392.24 BXGC0013914 n.a C15H16O8 YFWWPDXSQPDJRH-CGEWXTDFSA-N OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)Oc1ccc2c(c1OC)oc(=O)cc2 InChI=1S/C15H16O8/c1-20-14-8(4-2-7-3-5-10(17)23-13(7)14)21-15-12(19)11(18)9(6-16)22-15/h2-5,9,11-12,15-16,18-19H,6H2,1H3/t9-,11-,12-,15+/m1/s1 324.08 BXGC0013915 (2R,4S,26R)-28-(alpha-D-Mannopyranosyloxy)octacosane-2,4,26-triol C34H68O9 YTSUVFCOVQACBU-YEWMRRCZSA-N OC[C@H]1O[C@H](OCC[C@@H](CCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@H](O)C)O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H68O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-41H,2-26H2,1H3/t27-,28-,29+,30-,31-,32+,33+,34+/m1/s1 (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(3R,25S,27R)-3,25,27-trihydroxyoctacosoxy]oxane-3,4,5-triol 620.49 102318038 BXGC0013916 blumenol B C13H22O3 CWOFGGNDZOPNFG-ZWNOBZJWSA-N C[C@H](CC[C@@]1(O)C(=CC(=O)CC1(C)C)C)O InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13-/m1/s1 (4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one 226.16 14135402 CHEMBL444659 BXGC0013917 Caaverine C17H17NO2 DUSFBAYEYGRYOT-CYBMUJFWSA-N COc1cc2CCN[C@H]3c2c(c1O)c1ccccc1C3 InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1 (6aR)-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol 267.13 23335 BXGC0013918 Minheryin G C20H30O5 FURKNFFYNZCRQG-AMIFZCDKSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)C[C@@H](C1(C)C)O InChI=1S/C20H30O5/c1-9-10-5-6-11-19(4)12(18(2,3)13(21)8-14(19)22)7-15(23)20(11,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14-,15+,17+,19-,20-/m0/s1 350.21 45267323 CHEMBL562256 BXGC0013919 kallosin A C20H24O5 QFEYDWNEIMUBOK-YTRSDULBSA-N CC(=C)[C@@H]1[C@@H]2OC(=O)C(=C2)CC[C@H]([C@@H]([C@@]2(C=C1OC2=O)C)O)C(=C)C InChI=1S/C20H24O5/c1-10(2)13-7-6-12-8-14(24-18(12)22)16(11(3)4)15-9-20(5,17(13)21)19(23)25-15/h8-9,13-14,16-17,21H,1,3,6-7H2,2,4-5H3/t13-,14+,16+,17-,20-/m0/s1 344.16 10980852 BXGC0013920 Emodin-6-glucoside C21H20O10 UBVJENDWBOVRBS-JNHRPPPUSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)C(=O)c2c(C3=O)c(O)cc(c2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 1,8-dihydroxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 432.11 5317038 50025604 CHEMBL522084 BXGC0013921 n.a C38H50O7 JLAFCMSSCDCWHQ-PDNWVDACSA-N CC(=CC[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)C=CC(O)(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O7/c1-22(2)11-13-25-20-37-21-26(16-17-34(5,6)44)36(9,10)45-32(37)29(30(41)24-12-14-27(39)28(40)19-24)31(42)38(33(37)43,35(25,7)8)18-15-23(3)4/h11-12,14-17,19,25-26,39-40,44H,13,18,20-21H2,1-10H3/t25-,26+,37+,38+/m1/s1 618.36 BXGC0013922 (+/-)-Asarinol A C10H14O2 GVTFSJLFFJEHAD-CSMHCCOUSA-N O[C@@H]1C=C(C)C(=O)[C@@H]2[C@H]1C2(C)C InChI=1S/C10H14O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,6-8,11H,1-3H3/t6-,7+,8+/m1/s1 (1S,2R,6R)-2-hydroxy-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-5-one 166.1 46174001 BXGC0013923 Zizybeoside II C25H38O16 BEDWWZCYHCGAKV-GLYPXOCNSA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 594.22 11968322 BXGC0013924 Madhushazone C20H18O8 YHZQZVMXNMXIGP-UHFFFAOYSA-N COc1ccc(c(c1c1coc2c(c1=O)c(OC)c1c(c2)OCO1)OC)OC InChI=1S/C20H18O8/c1-22-11-5-6-12(23-2)18(24-3)15(11)10-8-26-13-7-14-19(28-9-27-14)20(25-4)16(13)17(10)21/h5-8H,9H2,1-4H3 9-methoxy-7-(2,3,6-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one 386.1 12097014 BXGC0013925 Inermiside II C35H56O7 OFFCNBAVUQWPCF-RIALXRCISA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2=C1CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C35H56O7/c1-19-26(36)27(37)28(38)29(41-19)42-25-12-14-34(7)23(32(25,4)5)11-13-33(6)21-10-15-35(30(39)40)17-16-31(2,3)18-22(35)20(21)8-9-24(33)34/h19,22-29,36-38H,8-18H2,1-7H3,(H,39,40)/t19-,22?,23?,24?,25?,26-,27+,28-,29+,33+,34+,35-/m1/s1 (4aS,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid 588.4 11968618 BXGC0013926 Cerebroside 1 C44H83NO9 DCBUKXJYPRDHOR-KHIUKKABSA-N CCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52)/b24-22-,3 (2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]icosanamide 769.61 10652772 CHEMBL444426 BXGC0013927 crinine C16H17NO3 RPAORVSEYNOMBR-IUIKQTSFSA-N O[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m0/s1 271.12 398937 CHEMBL1221864 BXGC0013928 (+)-(S)-N-Acetylcaaverine C19H19NO3 CLLSFQOPDHRHKZ-HNNXBMFYSA-N COc1cc2CCN([C@@H]3c2c(c1O)c1ccccc1C3)C(=O)C InChI=1S/C19H19NO3/c1-11(21)20-8-7-13-10-16(23-2)19(22)18-14-6-4-3-5-12(14)9-15(20)17(13)18/h3-6,10,15,22H,7-9H2,1-2H3/t15-/m0/s1 1-[(6aS)-1-hydroxy-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-yl]ethanone 309.14 52937890 BXGC0013929 n.a C41H46N4O5 DQCQZSHDSKTQMX-SWLLEWQSSA-N C/C=C\1/CN2CC[C@@]34[C@]5([C@H]2C[C@H]1[C@@H](C(=O)OC)N5c1ccccc31)Oc1c4cc2c(c1)[C@@]13[C@@H](N2C)[C@@H]2C[C@@H]([C@@H]3C(=O)OC)/C(=C\C)/CN2CC1 InChI=1S/C41H46N4O5/c1-6-22-20-43-14-12-39-27-19-32-28(18-30(27)42(3)36(39)31(43)16-24(22)34(39)37(46)48-4)40-13-15-44-21-23(7-2)25-17-33(44)41(40,50-32)45(35(25)38(47)49-5)29-11-9-8-10-26(29)40/h6-11,18-19,24-25,31,33-36H,12-17,20-21H2,1-5H3/b22-6-,23-7- 674.35 BXGC0013930 Hirsutine C22H28N2O3 NMLUOJBSAYAYEM-AZQGJTAVSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1 methyl (E)-2-[(2S,3R,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 368.21 3037884 50396011 CHEMBL327134 BXGC0013931 n.a C20H23NO4 XEZBZEXZYWKCJZ-FQEVSTJZSA-N COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@]3(C)NCC2)O InChI=1S/C20H23NO4/c1-20-10-12-7-14(22)15(23-2)9-13(12)17-18(20)11(5-6-21-20)8-16(24-3)19(17)25-4/h7-9,21-22H,5-6,10H2,1-4H3/t20-/m0/s1 341.16 BXGC0013932 n.a C56H82O24 JUKUEUOEKLRHAT-UMNLZQRMSA-N CC[C@@]([C@H]1O[C@]2(OC1=O)[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]1C(=C)CO[C@]2([C@H]1O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC InChI=1S/C56H82O24/c1-12-53(10,67)47-48(66)80-56(79-47)25(5)71-49(39(63)45(56)64)76-40-22(2)20-69-55(46(40)65)23(3)37-35(78-55)19-33-31-14-13-29-17-30(60)18-36(54(29,11)32(31)15-16-52(33,37)9)75-50-42(38(62)34(61)21-68-50)77-51-44(74-28(8)59)43(73-27(7)58 1138.52 BXGC0013933 n.a C30H50O NYQSNKNDZLXNGH-LTSDGYHESA-N O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2CC[C@@]2([C@@H]3CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C)C1(C)C)C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h10,21-24,31H,9,11-19H2,1-8H3/t21-,22-,23-,24+,27+,28+,29+,30-/m1/s1 426.39 BXGC0013934 A801680 C28H49NO4 DAIDKOMWNKGKSP-UHFFFAOYSA-N CCCN=C(CCCC1CCC2(C1(C)C(O)CC1C2C(O)CC2(C1(C)CCC(C2)O)C)C)O InChI=1S/C28H49NO4/c1-6-14-29-23(33)9-7-8-18-10-12-27(4)24-20(15-22(32)28(18,27)5)26(3)13-11-19(30)16-25(26,2)17-21(24)31/h18-22,24,30-32H,6-17H2,1-5H3,(H,29,33) N-propyl-4-(3,7,12-trihydroxy-5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide 463.37 53399153 BXGC0013935 n.a C12H22O6 OZIPFYKAIOOVEJ-RMPHRYRLSA-N CCC=CCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1 (2R,3R,4S,5S,6R)-2-hex-3-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol 262.14 125625 BXGC0013936 [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E)-3-phenylprop-2-enoate C14H16O6 NIHVEXVFJPSMNX-MBMOEBRPSA-N O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C14H16O6/c15-10-8-19-14(13(18)12(10)17)20-11(16)7-6-9-4-2-1-3-5-9/h1-7,10,12-15,17-18H,8H2/b7-6+/t10-,12+,13-,14+/m1/s1 [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E)-3-phenylprop-2-enoate 280.09 11543704 BXGC0013937 androsin C15H20O8 QUOZWMJFTQUXON-UXXRCYHCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 328.12 164648 CHEMBL481234 BXGC0013938 12alpha-Hydroxyevodol C26H28O10 GVZAWWJSPGIYFX-XYHBTXKFSA-N O=C1OCC23C(C1)OC(C2=C(O)C(=O)[C@@]1(C3CC(O)C2(C31OC3C(=O)OC2c1cocc1)C)C)(C)C InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12?,13?,14?,19?,20?,23-,24?,25?,26?/m0/s1 500.17 5318212 BXGC0013939 5,24-Stigmastadienol acetate C31H50O2 IVUFTEWUONSFMP-IDKQKAJJSA-N CCC(=C(C)C)CC[C@@H](C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,21,25-29H,8-10,12-19H2,1-7H3/t21-,25-,26?,27?,28?,29?,30-,31+/m0/s1 [(3S,10R,13R)-17-[(2S)-5-ethyl-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 454.38 6432810 BXGC0013940 Withametelin C26H32O4 AFCMRIBPEAJIRZ-NOPOQVAUSA-N O=C1OC2CC(C1=C)OC[C@H]2C1CCC2C1CCC1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2 InChI=1S/C26H32O4/c1-14-22-12-23(30-25(14)28)20(13-29-22)18-9-8-17-16(18)10-11-21-19(17)7-6-15-4-3-5-24(27)26(15,21)2/h3,5-6,16-23H,1,4,7-13H2,2H3/t16?,17?,18?,19-,20-,21?,22?,23?,26-/m0/s1 (8R)-4-methylidene-8-[(8S,10R)-10-methyl-1-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2,6-dioxabicyclo[3.3.1]nonan-3-one 408.23 5315321 BXGC0013941 Dehydroandrographolide C20H28O4 YIIRVUDGRKEWBV-AUTUICGMSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@@H]2C/C=C\1/C=COC1=O)C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5-/t15-,16-,17+,19-,20-/m0/s1 (3Z)-3-[2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one 332.2 51066534 BXGC0013942 1,1,3,3-Tetrabromoacetone C3H2Br4O SAMNBOHOBWEEEU-UHFFFAOYSA-N BrC(C(=O)C(Br)Br)Br InChI=1S/C3H2Br4O/c4-2(5)1(8)3(6)7/h2-3H 1,1,3,3-tetrabromopropan-2-one 369.68 608441 BXGC0013943 Cyclononasiloxane, octadecamethyl- C18H54O9Si9 ISXOGOLHEGHGQF-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C InChI=1S/C18H54O9Si9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1-18H3 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-octadecamethyl-1,3,5,7,9,11,13,15,17-nonaoxa-2,4,6,8,10,12,14,16,18-nonasilacyclooctadecane 666.17 11172 BXGC0013944 (1S,2S,4R)-2-(beta-D-Glucopyranosyloxy)-p-mentha-8-ene-1-ol C16H28O7 GDLQRWXBAMRGNZ-XMZSPYBTSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](CC[C@]2(C)O)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,21)11(6-9)23-15-14(20)13(19)12(18)10(7-17)22-15/h9-15,17-21H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,14-,15+,16+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol 332.18 11823766 BXGC0013945 n.a C64H104O30 ZKVLLAKLFBZMOV-PJOUEFBYSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3CO[C@@H]([C@H]([C@@H]3O)O)O[C@H]3[C@H](O)[C@H](O[C@H]([C@@H]3O)C)O[C@@H]3[C@H](OC[C@@H]([C@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@]3([C@@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]([C@H] InChI=1S/C64H104O30/c1-25-36(68)42(74)46(78)52(86-25)84-22-31-40(72)44(76)51(94-54-47(79)43(75)39(71)30(20-65)88-54)57(89-31)90-32-23-85-53(45(77)41(32)73)92-49-37(69)26(2)87-55(48(49)80)93-50-38(70)29(67)21-83-56(50)91-35-12-13-60(5)33(61(35,6)24-66)11-1 1352.66 BXGC0013946 [(25S)-26-(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy)-22alpha-methoxyfurosta-5-ene-3beta-yl]2-O-alpha-L-rhamnopyranosyl-3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C64H106O32 HZUMLQMTVMJGBY-FRNNSFHJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C64H106O32/c1-23(21-84-56-49(79)46(76)41(71)36(92-56)22-85-57-48(78)44(74)39(69)33(18-65)89-57)10-15-64(83-7)24(2)37-32(96-64)17-31-29-9-8-27-16-28(11-13-62(27,5)30(29)12-14-63(31,37)6)88-61-55(95-58-50(80)43(73)38(68)25(3)86-58)54(42(72)35(20-67 1386.67 10866184 CHEMBL505276 BXGC0013947 n.a C33H52O5 BXRVOAVGZJVGNJ-UQYASPMFSA-N CC(=O)O[C@H]([C@@]1(C)O[C@@]21CC[C@@H]1[C@@]2(C)CC[C@@H]2[C@H]1CC=C1[C@@]2(C)CC[C@H](C1)OC(=O)C)[C@H]([C@H](C(C)C)C)C InChI=1S/C33H52O5/c1-19(2)20(3)21(4)29(37-23(6)35)32(9)33(38-32)17-14-28-26-11-10-24-18-25(36-22(5)34)12-15-30(24,7)27(26)13-16-31(28,33)8/h10,19-21,25-29H,11-18H2,1-9H3/t20-,21-,25+,26+,27+,28-,29-,30+,31+,32+,33-/m0/s1 528.38 BXGC0013948 huperzinine C17H22N2O GDGWMBXSNPMXBY-OGHNNQOOSA-N C=C[C@@H]1[C@H]2C=C(C[C@]1(N(C)C)c1c(C2)nc(cc1)O)C InChI=1S/C17H22N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,20)/t12-,13+,17+/m0/s1 270.17 195296 CHEMBL470349 BXGC0013949 allantoin C4H6N4O3 POJWUDADGALRAB-PVQJCKRUSA-N OC(=N)N[C@@H]1N=C(N=C1O)O InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1 [(4R)-2,5-dioxoimidazolidin-4-yl]urea 158.04 439713 BXGC0013950 Coestanoic acid C20H30O6 LSIQUMAAMOBJLY-RSAAZKNJSA-N O[C@H]1C[C@H]2[C@]3(C)CCC[C@]([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1[C@@H](C)C3=O)O)O)(C)C(=O)O InChI=1S/C20H30O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h9-14,16,21-22,24H,4-8H2,1-3H3,(H,25,26)/t9-,10+,11+,12+,13-,14-,16-,18-,19+,20+/m1/s1 366.2 44584281 CHEMBL518072 BXGC0013951 Cylindrocyclophane A3 C36H53Cl3O6 LHICTIBASFRESH-IULTZZOBSA-N ClCCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Cl)Cl InChI=1S/C36H53Cl3O6/c1-22-10-3-5-12-24(14-7-8-17-37)33-28(40)18-26(19-29(33)41)35(44)23(2)11-4-6-13-25(15-9-16-32(38)39)34-30(42)20-27(36(22)45)21-31(34)43/h18-25,32,35-36,40-45H,3-17H2,1-2H3/t22-,23-,24+,25+,35+,36+/m0/s1 686.29 46939338 CHEMBL1224859 BXGC0013952 (2Z)-2-[(4-Chlorophenyl)Methylidene]-1-Benzofuran-3-One C15H9ClO2 JIWJNEVCSMZRGO-ZROIWOOFSA-N Clc1ccc(cc1)/C=C/1\Oc2c(C1=O)cccc2 InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9H/b14-9- (2Z)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one 256.03 5467625 50363411 CHEMBL596254 BXGC0013953 Lonijaposide W C31H33NO13 TYCHKAUZEONICT-LADCKBOFSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](cc(c1)C(=O)O)[C@@H](C(=O)[O-])Cc1ccccc1)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C31H33NO13/c1-2-19-20(21(28(39)40)15-43-30(19)45-31-26(36)25(35)24(34)23(14-33)44-31)9-8-17-10-18(27(37)38)13-32(12-17)22(29(41)42)11-16-6-4-3-5-7-16/h2-10,12-13,15,19-20,22-26,30-31,33-36H,1,11,14H2,(H2-,37,38,39,40,41,42)/b9-8+/t19-,20+,22-,23- (2R)-2-[3-carboxy-5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-3-phenylpropanoate 627.2 76324558 CHEMBL3092670 BXGC0013954 Picrasidine P C15H12N2O2 ZNEVJRQFNBYGQR-UHFFFAOYSA-N CC(=O)c1cccc2c1[nH]c1c2c(cnc1)C(=O)C InChI=1S/C15H12N2O2/c1-8(18)10-4-3-5-11-14-12(9(2)19)6-16-7-13(14)17-15(10)11/h3-7,17H,1-2H3 1-(4-acetyl-9H-pyrido[3,4-b]indol-8-yl)ethanone 252.09 5320559 BXGC0013955 tibeticanol C28H22O8 LRKNRUGVNBJHFV-AGYHSSTASA-N Oc1cc(O)c(c(c1)/C=C/c1ccc(c(c1)O)O)c1cc(O)c(cc1/C=C/c1cc(O)cc(c1)O)O InChI=1S/C28H22O8/c29-19-7-16(8-20(30)12-19)2-4-17-11-25(34)26(35)14-22(17)28-18(10-21(31)13-27(28)36)5-1-15-3-6-23(32)24(33)9-15/h1-14,29-36H/b4-2+,5-1+ 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]benzene-1,3-diol 486.13 11598276 BXGC0013956 n.a C23H24O6 PMCGDAQXOZHJMW-KRWDZBQOSA-N CC(=CCc1c2O[C@@H](Cc2c(c2c1oc1ccc(cc1c2=O)O)O)C(O)(C)C)C InChI=1S/C23H24O6/c1-11(2)5-7-13-21-15(10-17(29-21)23(3,4)27)20(26)18-19(25)14-9-12(24)6-8-16(14)28-22(13)18/h5-6,8-9,17,24,26-27H,7,10H2,1-4H3/t17-/m0/s1 396.16 BXGC0013957 Methylvingramine C47H58N4O8 DHCRCOKIINJIEP-HNMUMXCFSA-N C/C=C/1\CN2CC[C@]34[C@@H]([C@H]1CC[C@@]23N(C)c1c4cc(c(c1C)c1cc2c3[C@H](C(=O)OC)[C@@H]4[C@@H]5CN([C@H](c3n(c2cc1OC)C)[C@H]4O[C@H]5C)C(=O)C(C)C)OC)C(=O)OC InChI=1S/C47H58N4O8/c1-12-25-20-50-16-15-46-30-18-33(56-9)34(23(4)39(30)49(7)47(46,50)14-13-26(25)38(46)45(54)58-11)28-17-27-31(19-32(28)55-8)48(6)40-35(27)37(44(53)57-10)36-29-21-51(43(52)22(2)3)41(40)42(36)59-24(29)5/h12,17-19,22,24,26,29,36-38,41-42H,1 806.43 100933832 BXGC0013958 n.a C22H28O11S RRBNWWDPKOJFOA-LBTNJELSSA-M OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1COS(=O)(=O)O)c1cc(OC)c(c(c1)OC)[O-])OC)O InChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28)/p-1/t13-,14-,18+/m1/s1 499.13 BXGC0013959 Kushenol C C25H26O7 WAAPHYJTKSTXSX-AWEZNQCLSA-N CC(=CC[C@H](C(=C)C)Cc1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)O)O)C InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m0/s1 438.17 133562402 BXGC0013960 n.a C21H24O9 UFMHRCWIOQTPRQ-GQUPQBGVSA-N OCc1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H24O9/c1-27-15-9-12(10-22)7-8-14(15)29-21-19(25)18(24)17(23)16(30-21)11-28-20(26)13-5-3-2-4-6-13/h2-9,16-19,21-25H,10-11H2,1H3/t16-,17-,18+,19-,21-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl benzoate 420.14 73352246 CHEMBL2419614 BXGC0013961 Sigmoidin E C25H26O5 CKTMJKHXYHXNKU-NRFANRHFSA-N CC(=CCc1cc(cc2c1OC(C)(C)C=C2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H26O5/c1-14(2)5-6-15-9-17(10-16-7-8-25(3,4)30-24(15)16)21-13-20(28)23-19(27)11-18(26)12-22(23)29-21/h5,7-12,21,26-27H,6,13H2,1-4H3/t21-/m0/s1 (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 406.18 195173 50241819 CHEMBL470655 BXGC0013962 Melicitrin C20H18O12 FRXOVWDFSLBWFC-QVNURTARSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c(c1)O)O InChI=1S/C20H18O12/c21-7-3-8(22)13-11(4-7)31-19(17(28)16(13)27)6-1-9(23)14(25)12(2-6)32-20-18(29)15(26)10(24)5-30-20/h1-4,10,15,18,20-26,28-29H,5H2/t10-,15-,18+,20-/m0/s1 2-[3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one 450.08 5319346 BXGC0013963 Oxypeucedanin hydrate C16H16O6 PEWFWDOPJISUOK-ZDUSSCGKSA-N O=c1ccc2c(o1)cc1c(c2OC[C@@H](C(O)(C)C)O)cco1 InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m0/s1 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one 304.09 899657 BXGC0013964 Quinquenoside V C60H102O28 VDBDEBBSMOPOQM-JKQFXBOZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]( InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-54-47(77)42(72)39(69)31(84-54)23-79-51-48(78)44(74)49(30(22-64)83-51)86-52-45(75)40(70)36(66)27(19-61)80-52)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-55-50(43(73)38(68)29(21- (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10 1270.66 101945297 BXGC0013965 Timosaponin B II C45H76O19 SORUXVRKWOHYEO-WHLCQZNSSA-N OC[C@H]1OC(OC2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@H]3[C@H](C)C(O2)(O)CC[C@@H](COC2O[C@H](CO)C(C(C2O)O)O)C)C)C)[C@@H](C(C1O)O)OC1O[C@H](CO)C(C(C1O)O)O InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t 920.5 53486384 BXGC0013966 NERVONIN F C24H36O8 HECWDTDKEDBDEH-XGNFGCHASA-N CC(=O)O[C@H]1C[C@H](O)C([C@@H]2[C@]1(C)[C@@H]1[C@@H](O)C[C@@H]3C[C@]1([C@H](O)C3=C)[C@H]([C@@H]2O)OC(=O)C)(C)C InChI=1S/C24H36O8/c1-10-13-7-14(27)18-23(6)16(31-11(2)25)8-15(28)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-21,27-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1 452.24 24862700 CHEMBL467759 BXGC0013967 Demethylcryptojaponol C20H28O3 GDLRDIDXYBIPFY-YWZLYKJASA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2O)O)C InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1 (4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 316.2 10403490 CHEMBL2252750 BXGC0013968 n.a C31H32N4O2 SHKMVIVFLHPOSB-SXOXXDBZSA-N COC(=O)C1=CN2CCc3c([C@@]2([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1 InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27+,31+/m1/s1 492.25 BXGC0013969 n.a C12H18O3 ZNJFBWYDHIGLCU-WLXIIPMDSA-M CC/C=C\CC1[C@H](CCC1=O)CC(=O)[O-] InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10?/m1/s1 2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate 209.12 BXGC0013970 10-oxogeraniol C10H16O2 FRKZCCBKUZTFCA-TXFIJWAUSA-N OC/C=C(/CC/C=C(/C=O)\C)\C InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienal 168.12 11412603 BXGC0013971 5-deoxyinositol C6H12O5 IMPKVMRTXBRHRB-MBMOQRBOSA-N O[C@@H]1C[C@@H](O)[C@@H](C([C@H]1O)O)O InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1 (1R,2S,4S,5R)-cyclohexane-1,2,3,4,5-pentol 164.07 441437 HQ8 CHEMBL1950778 BXGC0013972 n.a C27H26O7 PFVPDRFSJCIXBI-AFMDSPMNSA-N COC(=O)[C@@H]1[C@@H](COc2c1c1CCc3c(c1c(c2)OC)ccc(c3)O)c1ccc(c(c1)OC)O InChI=1S/C27H26O7/c1-31-21-11-15(5-9-20(21)29)19-13-34-23-12-22(32-2)24-17-8-6-16(28)10-14(17)4-7-18(24)25(23)26(19)27(30)33-3/h5-6,8-12,19,26,28-29H,4,7,13H2,1-3H3/t19-,26+/m0/s1 462.17 BXGC0013973 sucrose C12H22O11 CZMRCDWAGMRECN-FXFGBNHJSA-N OC[C@@H]1O[C@@]([C@H]([C@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5+,6-,7+,8-,9+,10+,11-,12+/m1/s1 (2R,3S,4R,5S,6R)-2-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 342.12 53301851 BXGC0013974 Afzelin C21H20O10 SOSLMHZOJATCCP-AEIZVZFYSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 5316673 AFE CHEMBL240528 BXGC0013975 Botryorhodine C C17H16O6 CYTMELDNMYVTKB-UHFFFAOYSA-N OCc1c(O)cc(c2c1Oc1c(C)cc(c(c1OC2=O)C)O)C InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3 3,9-dihydroxy-10-(hydroxymethyl)-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one 316.09 46916752 BXGC0013976 n.a C29H58O NOUDABILYBTVKT-LJAQVGFWSA-N CCCCCCCCCCCCCCCCCCC[C@@H](CCCC1CCCCC1)O InChI=1S/C29H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-29(30)27-22-25-28-23-19-18-20-24-28/h28-30H,2-27H2,1H3/t29-/m0/s1 422.45 BXGC0013977 n.a C24H26O6 AUXBUMVCOFRWNG-OAHLLOKOSA-N COc1cc2oc3cc(O)c4c(c3c(=O)c2c2c1O[C@H](C2)C(C)C)OC(CC4)(C)C InChI=1S/C24H26O6/c1-11(2)15-8-13-19-17(10-18(27-5)22(13)29-15)28-16-9-14(25)12-6-7-24(3,4)30-23(12)20(16)21(19)26/h9-11,15,25H,6-8H2,1-5H3/t15-/m1/s1 410.17 BXGC0013978 Taxuspinanane K C26H36O8 NRJCBPQELYLDFN-VCTMJJASSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)C(=O)C[C@H](C2(C)C)C[C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)O InChI=1S/C26H36O8/c1-12-18-9-17-10-19(30)13(2)22(25(17,6)7)23(33-15(4)28)24(34-16(5)29)26(18,8)21(11-20(12)31)32-14(3)27/h17-18,20-21,23-24,31H,1,9-11H2,2-8H3/t17-,18-,20+,21+,23-,24+,26+/m1/s1 476.24 10814443 CHEMBL430628 BXGC0013979 n.a C63H72O33 KFFACXIEJNBDHX-XCJWAKNFSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@H]2[C@H](COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](COC(=O)/C=C/c3ccc(cc3)O)O[C@H]([C@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(c InChI=1S/C63H72O33/c1-24-41(71)44(74)49(79)59(86-24)88-32-19-33(68)40-34(20-32)89-55(28-9-15-31(67)16-10-28)58(43(40)73)96-63-53(83)48(78)57(37(92-63)23-85-39(70)18-8-27-5-13-30(66)14-6-27)95-62-52(82)47(77)56(36(91-62)22-84-38(69)17-7-26-3-11-29(65)12-4- 1356.4 BXGC0013980 Pseudoproto Pb C57H92O25 MOSQNTRCEDPVHL-SGNRALSYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C57H92O25/c1-21(20-72-51-43(67)41(65)38(62)33(18-58)78-51)8-11-31-22(2)35-32(77-31)17-30-28-10-9-26-16-27(12-14-56(26,6)29(28)13-15-57(30,35)7)76-55-50(82-53-45(69)40(64)37(61)24(4)74-53)47(71)49(34(19-59)79-55)81-54-46(70)42(66)48(25(5)75-54)80- 1176.59 102004848 BXGC0013981 n.a C31H42O15 NLGXAHIGTMHRGA-SKXWPKFWSA-N OC[C@H]1O[C@@H](Oc2cc3c(cc2OC)C[C@H]([C@@H]([C@H]3c2ccc(c(c2)OC)O)CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H42O15/c1-41-20-6-13(3-4-18(20)34)24-16-8-22(45-31-29(40)27(38)26(37)23(10-33)46-31)21(42-2)7-14(16)5-15(9-32)17(24)11-43-30-28(39)25(36)19(35)12-44-30/h3-4,6-8,15,17,19,23-40H,5,9-12H2,1-2H3/t15-,17-,19+,23+,24-,25-,26+,27-,28+,29+,30+,31+/m0 654.25 BXGC0013982 NSC401492 C15H12O3 JUMSUVHHUVPSOY-TWGQIWQCSA-N Oc1ccc(c(c1)O)C(=O)/C=C\c1ccccc1 InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6- (Z)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one 240.08 10331849 BXGC0013983 cis-threo-Davanafuran C14H20O2 RZQBBGYIEUNQIV-XBFCOCLRSA-N C[C@H](c1ccc(o1)C)[C@@H]1CC[C@](O1)(C)C=C InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3/t11-,13+,14+/m1/s1 2-[(1S)-1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-5-methylfuran 220.15 91746618 BXGC0013984 n.a C17H14O6 CIUPXTYTXDYKRQ-KRWDZBQOSA-N COc1cc2c(cc1O)C[C@@]12COc2c(C1=O)c(O)cc(c2)O InChI=1S/C17H14O6/c1-22-13-5-10-8(2-11(13)19)6-17(10)7-23-14-4-9(18)3-12(20)15(14)16(17)21/h2-5,18-20H,6-7H2,1H3/t17-/m0/s1 314.08 122182400 CHEMBL3594097 BXGC0013985 6alpha-[6-O-[(Z)-3-(4-Hydroxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-4,4a,5,6-tetrahydro-4aalpha-hydroxy-5beta-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one C25H28O12 CRZUKDMWTZQWQG-JCRWQEGMSA-N C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H28O12/c1-2-15-23(35-11-16-22(31)33-10-9-25(15,16)32)37-24-21(30)20(29)19(28)17(36-24)12-34-18(27)8-5-13-3-6-14(26)7-4-13/h2-8,11,15,17,19-21,23-24,26,28-30,32H,1,9-10,12H2/b8-5-/t15-,17+,19+,20-,21+,23-,24-,25+/m0/s1 [(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 520.16 101394766 BXGC0013986 Pinnatasterone C27H44O7 VUBCOFCCIFBERZ-MRHAYEGBSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@](CCC(C(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)22(31)8-10-26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-9-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26-,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 15214617 CHEMBL2071189 BXGC0013987 14-deoxy-11-oxoandrographolide C20H28O5 XBINLYXLOLWNSB-ZRSLWSEBSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C(=O)CC1=CC(=O)OC1)C InChI=1S/C20H28O5/c1-12-4-5-15-19(2,7-6-16(23)20(15,3)11-21)18(12)14(22)8-13-9-17(24)25-10-13/h9,15-16,18,21,23H,1,4-8,10-11H2,2-3H3/t15-,16+,18-,19+,20-/m0/s1 3-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one 348.19 101593061 BXGC0013988 Zierone C15H22O OONKKRRSPIDEBA-PWSUYJOCSA-N C[C@@H]1CCC(=O)C(=C(C)C)C2=C(CC[C@@H]12)C InChI=1S/C15H22O/c1-9(2)14-13(16)8-6-10(3)12-7-5-11(4)15(12)14/h10,12H,5-8H2,1-4H3/t10-,12+/m1/s1 (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one 218.17 91752839 BXGC0013989 benzene ethanol C6H6.C2H6O WVHBHPATSLQXGC-UHFFFAOYSA-N c1ccccc1.CCO InChI=1S/C6H6.C2H6O/c1-2-4-6-5-3-1;1-2-3/h1-6H;3H,2H2,1H3 benzene;ethanol 78.05 21965192 BXGC0013990 Gypensapogenin E C30H48O4 QDAUOBHGLHSXJU-CFJKEVLMSA-N O=C1O[C@H](C=C1[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC(O)(C)C InChI=1S/C30H48O4/c1-26(2,33)17-18-16-20(25(32)34-18)19-10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h16,18-19,21-24,31,33H,8-15,17H2,1-7H3/t18-,19-,21-,22+,23-,24+,28+,29-,30-/m1/s1 (2S)-2-(2-hydroxy-2-methylpropyl)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 472.36 71517216 50423994 CHEMBL2313421 BXGC0013991 Limonoid C31H38O11 DJFLHRMMRIDIKR-MVSUHLPPSA-N COC(=O)/C=C/[C@@]12COC([C@@H]1[C@@H](OC(=O)C)[C@H]([C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)OC(=O)C)(C)C InChI=1S/C31H38O11/c1-16(32)39-21-22-27(3,4)38-15-30(22,12-9-20(34)36-7)19-8-11-28(5)23(18-10-13-37-14-18)41-26(35)25-31(28,42-25)29(19,6)24(21)40-17(2)33/h9-10,12-14,19,21-25H,8,11,15H2,1-7H3/b12-9+/t19-,21+,22-,23-,24+,25+,28-,29-,30-,31+/m0/s1 586.24 10579219 BXGC0013992 Vibsanin H C25H36O6 IKQKKJHNBJMDBL-TVMFGEKRSA-N OCC1=CC[C@]([C@H]([C@@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)C/C=C/C(O)(C)C InChI=1S/C25H36O6/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21-,25-/m0/s1 [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 432.25 10550692 BXGC0013993 Methyloleanolate C31H50O3 BTXWOKJOAGWCSN-DKQHQUBKSA-N COC(=O)[C@@]12CCC(C[C@@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22+,23-,24+,28+,29-,30-,31+/m1/s1 methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 470.38 13818995 BXGC0013994 n.a C25H38O5 DKSGHWFSPWAVLA-JBISESRLSA-N OC/C/1=C/C[C@](C)(CC[C@H](C(=C)C)O)/C=C/[C@H]([C@]2([C@H](CC1)O2)C)OC(=O)C=C(C)C InChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3/b14-11+,19-9+/t20-,21-,22+,24-,25+/m1/s1 418.27 BXGC0013995 n.a C57H84O19 NYJIMZRTBXHQKC-TWXJIKJLSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C57H84O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-5 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methylox 1072.56 101841596 BXGC0013996 Eurycomanone C20H24O9 UCUWZJWAQQRCOR-AIMGAIMTSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@](O)(OC4)[C@@H](C3=C)O)O)O)C)O InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11+,12+,13+,14-,16+,17+,18+,19-,20+/m0/s1 408.14 49798945 CHEMBL1171981 BXGC0013997 Eriobioside C23H36O16 YZFPNNWLFMOBPS-LGJXIASNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C([C@@]4(C3[C@@](C)(O)CC4)O)C(=O)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H36O16/c1-22(32)3-4-23(33)8(18(31)34-2)6-35-21(17(22)23)39-20-16(30)14(28)12(26)10(38-20)7-36-19-15(29)13(27)11(25)9(5-24)37-19/h6,9-17,19-21,24-30,32-33H,3-5,7H2,1-2H3/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19-,20+,21+,22+,23+/m1/s1 methyl (1S,4aR,7S)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 568.2 102273993 BXGC0013998 n.a C29H42O20 JIAQZQOOHZCDKY-HDLBCVGZSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H42O20/c1-42-12-5-11(6-13(43-2)18(12)35)3-4-17(34)46-26-20(37)15(8-31)48-29(26,10-33)49-28-24(41)22(39)25(16(9-32)45-28)47-27-23(40)21(38)19(36)14(7-30)44-27/h3-6,14-16,19-28,30-33,35-41H,7-10H2,1-2H3/b4-3+/t14-,15-,16-,19-,20-,21+,22-,23-,24- [(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 710.23 10699983 BXGC0013999 Ginsenoside Ra2 C58H98O26 UEBIBJSWHIZNCA-BGPUAMRSSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(C InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)42(70)39(67)31(80-51)23-76-52-47(40(68)30(21-61)78-52)82-49-44(72)36(64)27(63)22-75-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(71)38(66)29(20-60)79-53)83-5 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S 1210.63 100941543 BXGC0014000 n.a C48H78O18 QHTWGWYDUIEBIJ-QMBRQUTQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(O)C[C@H](OC2=O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-21(2)17-23-18-48(59,43(58)61-23)25-11-15-46(7)24(25)9-10-29-45(6)14-13-30(44(4,5)28(45)12-16-47(29,46)8)64-42-39(66-40-36(56)34(54)31(51)22(3)60-40)38(33(53)27(20-50)63-42)65-41-37(57)35(55)32(52)26(19-49)62-41/h17,22-42,49-57,59H,9- 942.52 BXGC0014001 STAPHIDINE C42H58N2O MIQIFBIWUBAPTB-WNRLEAPDSA-N CN1C[C@@H]2CC3=C([C@](C1)(C2)C)CC[C@]12C3=C[C@@H]3C(C1)[C@@]13[C@H]2O[C@@]2(CC1)C[C@]13CC[C@H]4[C@@]56[C@@H]3C[C@@H]2CC1C5N(C)C[C@]4(C)CCC6 InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3/t24-,25+,29-,30?,31?,32-,33-,34?,3 606.45 441760 BXGC0014002 n.a C22H32O6 LOBTUTHTMBAWQV-VRRLNDPFSA-N CC(=O)O[C@H]1C(=CCCC(=CCC[C@@]([C@H](C[C@H]2[C@H]1OC(=O)C2=C)O)(C)O)C)C InChI=1S/C22H32O6/c1-13-8-6-10-14(2)19(27-16(4)23)20-17(15(3)21(25)28-20)12-18(24)22(5,26)11-7-9-13/h9-10,17-20,24,26H,3,6-8,11-12H2,1-2,4-5H3/t17-,18+,19+,20-,22-/m1/s1 392.22 BXGC0014003 M3OMG C9H10O5 LVVUKXKEXOTUPV-UHFFFAOYSA-N COC(=O)c1cc(OC)c(c(c1)O)O InChI=1S/C9H10O5/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,10-11H,1-2H3 methyl 3,4-dihydroxy-5-methoxybenzoate 198.05 99622 CHEMBL1933687 BXGC0014004 n.a C21H30NO8 UMYQBHPZRJMMMT-NADMACSMSA-N CC(=O)O[C@]1(C)C(=O)COC2=CC[N@+]3(O[C@@H]2[C@@H](OC(=O)[C@]2(C[C@@H]1C)O[C@@H]2C)CC3)C InChI=1S/C21H30NO8/c1-12-10-21(13(2)28-21)19(25)27-16-7-9-22(5)8-6-15(18(16)30-22)26-11-17(24)20(12,4)29-14(3)23/h6,12-13,16,18H,7-11H2,1-5H3/q+1/t12-,13+,16-,18-,20-,21+,22+/m0/s1 424.2 BXGC0014005 Chrysantherol C15H22O2 IMIAOSAKRWYJIZ-UHFFFAOYSA-N CC(=C)C1CCC2(C3(C1OC(C3=C)CC2)O)C InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3 234.16 46173954 BXGC0014006 Inermiside I C47H76O17 USNOOKRGSWSEEX-KTTGHLHTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC[C@]4(C(C3(C)C)CC[C@@]3(C4CCC4=C3CC[C@@]3(C4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](C)[C@H]([C@@H]([C@H]3O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-21-30(49)33(52)37(56)40(60-21)64-42(58)47-15-10-23-22(24(47)18-43(2,3)16-17-47)8-9-28-45(23,6)13-11-27-44(4,5)29(12-14-46(27,28)7)63-41-38(57)35(54)32(51)26(62-41)20-59-39-36(55)34(53)31(50)25(19-48)61-39/h21,24-41,48-57H,8-20H2,1-7H [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14, 912.51 11968617 BXGC0014007 Glabrene C20H18O4 KKLOCFOZPFGVBB-UHFFFAOYSA-N Oc1ccc2c(c1)OCC(=C2)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C20H18O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3 6-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol 322.12 5317648 BXGC0014008 Agatholal C20H32O2 FSLWKIHHQUNBQK-AKZLODSSSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O)\C InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,14,17-18,21H,2,5-9,11-13H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1 (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde 304.24 15559800 BXGC0014009 cyanidin 3-O-glucoside C21H20O11 RKWHWFONKJEUEF-AVPDHNOJSA-O OC[C@H]1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21?/m1/s1 (3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 450.12 12303203 BXGC0014010 1-O-(2,4-Dimethoxyphenyl)-beta-D-glucopyranose C14H20O8 GVUJMEFPDAUWMK-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O8/c1-19-7-3-4-8(9(5-7)20-2)21-14-13(18)12(17)11(16)10(6-15)22-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1 (2S,3R,4S,5S,6R)-2-(2,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 316.12 102392053 BXGC0014011 Lespecyrtin A1 C20H20O5 KZFZDYGSHDBMJU-RBUKOAKNSA-N CC(=CCc1c(O)ccc2c1O[C@H](c1ccc(cc1)O)[C@H](C2=O)O)C InChI=1S/C20H20O5/c1-11(2)3-8-14-16(22)10-9-15-17(23)18(24)19(25-20(14)15)12-4-6-13(21)7-5-12/h3-7,9-10,18-19,21-22,24H,8H2,1-2H3/t18-,19+/m0/s1 (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 340.13 25208280 CHEMBL556682 BXGC0014012 n.a C26H41NO7 RVSYWRBZSPBTQV-XGCRTBRBSA-N COC[C@]12CCC(C34C2C(OC)C(C3N(C1)CC)[C@@]1(C2C4CC(C2OC(=O)C)[C@H](C1)OC)O)O InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24-,25+,26?/m0/s1 479.29 24883570 BXGC0014013 Leonticine C20H25NO3 GVZVHYFESLXAML-YRNVUSSQSA-N COc1ccc(cc1)/C=C/c1c(CCN(C)C)ccc(c1O)OC InChI=1S/C20H25NO3/c1-21(2)14-13-16-8-12-19(24-4)20(22)18(16)11-7-15-5-9-17(23-3)10-6-15/h5-12,22H,13-14H2,1-4H3/b11-7+ 3-[2-(dimethylamino)ethyl]-6-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]phenol 327.18 12314123 BXGC0014014 rhoeadine C21H21NO6 XRBIHOLQAKITPP-SBHAEUEKSA-N CO[C@H]1O[C@@H]2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1 383.14 197775 BXGC0014015 Loureirin A C17H18O4 RSAIVLRELNGZEY-UHFFFAOYSA-N COc1cc(OC)ccc1CCC(=O)c1ccc(cc1)O InChI=1S/C17H18O4/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-5,7-9,11,18H,6,10H2,1-2H3 3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one 286.12 5319081 CHEMBL253779 BXGC0014016 stepharanine C19H17NO4 BENXORZPKXUGMY-UHFFFAOYSA-O COc1cc2CC[n+]3c(c2cc1O)cc1c(c3)c(OC)c(cc1)O InChI=1S/C19H17NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,7-10H,5-6H2,1-2H3,(H-,21,22)/p+1 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,10-diol 324.12 10358881 50226662 CHEMBL251229 BXGC0014017 n.a C19H26BrClO5 IZUAHIQVPWUNPB-LZCIXORASA-N C#C/C=C/C[C@@H]1O[C@H](C[C@@H]([C@H](C[C@H]1OC(=O)C)Cl)OC(=O)C)[C@H](CC)Br InChI=1S/C19H26BrClO5/c1-5-7-8-9-16-19(25-13(4)23)10-15(21)18(24-12(3)22)11-17(26-16)14(20)6-2/h1,7-8,14-19H,6,9-11H2,2-4H3/b8-7+/t14-,15-,16-,17+,18-,19+/m0/s1 448.07 BXGC0014018 orthosiphol J C33H40O11 HOFNFIRZXJMXPW-LEWITGLZSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C33H40O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,22-27,40H,1,15-16H2,2-8H3/t22-,23+,24-,25+,26+,27-,31-,32-,33-/m0/s1 [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-2,3,9-triacetyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate 612.26 10438744 CHEMBL502992 BXGC0014019 (2S,3S)-2-Amino-3-Hydroxybutanedioic Acid C4H7NO5 YYLQUHNPNCGKJQ-LWMBPPNESA-N OC(=O)[C@H]([C@@H](C(=O)O)N)O InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1 (2S,3S)-2-amino-3-hydroxybutanedioic acid 149.03 443239 85209 CHEMBL1231330 BXGC0014020 (3aR)-2,3,3abeta,4,5,7,8,9,9abeta,9balpha-Decahydro-4beta-[(4-hydroxybenzyl)carbonyloxy]-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-9beta-carbaldehyde C23H22O7 VJUBMORWJMSGDS-JNRDVGFFSA-N O=C[C@@H]1CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14-,17-,20+,21-,22-/m0/s1 [(3aR,4S,9R,9aS,9bR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 410.14 12967200 BXGC0014021 (s)-4-(3-(benzo[d][1,3]dioxol-5-yl)-1-hydroxypropyl)benzene-1,3-diol C16H16O5 CWAZIFFOONOPTR-ZDUSSCGKSA-N Oc1ccc(c(c1)O)[C@H](CCc1ccc2c(c1)OCO2)O InChI=1S/C16H16O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h2-4,6-8,13,17-19H,1,5,9H2/t13-/m0/s1 4-[(1S)-3-(1,3-benzodioxol-5-yl)-1-hydroxypropyl]benzene-1,3-diol 288.1 57403255 CHEMBL1909923 BXGC0014022 prosapogenin-1 C38H58O12 URTQATADKAKTAX-RFJPXPNDSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C InChI=1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23-,24-,25-,26-, 706.39 10462472 CHEMBL450607 BXGC0014023 n.a C25H28O7 HKELXUISPZEXHA-UHFFFAOYSA-N CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c(c(c2)O)CCC(O)(C)C)C InChI=1S/C25H28O7/c1-13(2)5-6-15-18(26)8-7-14(22(15)28)17-12-32-20-11-19(27)16(9-10-25(3,4)31)23(29)21(20)24(17)30/h5,7-8,11-12,26-29,31H,6,9-10H2,1-4H3 440.18 BXGC0014024 n.a C32H52O2 PQNTWKDHNSWVPU-ZERAPVRWSA-N CC(=CCC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C)C)C InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24+,25-,26-,27-,29+,30-,31+,32-/m0/s1 468.4 BXGC0014025 (1beta,3alpha,9abeta)-2,3,5,6,9,9a-Hexahydro-1,4,7,9a-tetramethyl-1H-benzocyclohepten-3-ol C15H24O PYNBPBFJIFSMEA-TUKIKUTGSA-N CC1=CC[C@]2(C(=C(C)[C@H](C[C@@H]2C)O)CC1)C InChI=1S/C15H24O/c1-10-5-6-13-12(3)14(16)9-11(2)15(13,4)8-7-10/h7,11,14,16H,5-6,8-9H2,1-4H3/t11-,14-,15+/m0/s1 (2S,4S,4aR)-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol 220.18 23426772 BXGC0014026 cimifugin C16H18O6 ATDBDSBKYKMRGZ-ZDUSSCGKSA-N COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)CO)C(O)(C)C InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1 (2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one 306.11 441960 BXGC0014027 Glaurin C16H32O4 WGIMXKDCVCTHGW-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCCOCCO InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-16(18)20-15-14-19-13-12-17/h17H,2-15H2,1H3 2-(2-hydroxyethoxy)ethyl dodecanoate 288.23 67330 BXGC0014028 Eudeshonokiol A C33H44O3 MNZIBUQUXCOKHC-GMWCSNPESA-N C=CCc1cc(ccc1O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)c1cc(CC=C)ccc1O InChI=1S/C33H44O3/c1-7-10-23-12-14-28(34)27(20-23)24-13-15-29(25(21-24)11-8-2)36-33(6)18-9-17-32(5)19-16-26(22-30(32)33)31(3,4)35/h7-8,12-15,20-21,26,30,34-35H,1-2,9-11,16-19,22H2,3-6H3/t26-,30-,32-,33-/m1/s1 2-[4-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol 488.33 14587421 BXGC0014029 prostratin C22H30O6 BOJKFRKNLSCGHY-KKFGZBDXSA-N OCC1=C[C@H]2C3C(C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17?,20-,21?,22-/m1/s1 390.2 64985 BXGC0014030 Quinovic acid 3-O-alpha-L-rhamnopyranoside C36H56O9 PUOQHFWXBKTHST-RDHWLSTBSA-N C[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20+,22+,23-,24+,25+,26+,27-,2 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid 632.39 91668494 BXGC0014031 Isosorbide Mononitrate C6H9NO6 YWXYYJSYQOXTPL-SLPGGIOYSA-N O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1 [(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate 191.04 27661 DB01020 CHEMBL1311 BXGC0014032 n.a C54H88O26 TZGVFIUHMSTOAN-YDHSONRDSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)[C@H]([C@]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2) InChI=1S/C54H88O26/c1-20-9-10-54(49(71)72)12-11-52(5)22(30(54)21(20)2)7-8-29-50(3)13-24(75-47-41(69)37(65)33(61)27(17-57)78-47)44(80-48-42(70)38(66)34(62)28(18-58)79-48)51(4,19-73-45-39(67)35(63)31(59)25(15-55)76-45)43(50)23(14-53(29,52)6)74-46-40(68)36(6 1152.56 BXGC0014033 Melilitocarpan B C16H14O5 QDFJNOVWEADTGJ-NHYWBVRUSA-N COc1ccc2c(c1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3/t11-,15-/m0/s1 (6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol 286.08 23259931 BXGC0014034 Evocarpine C23H33NO GXRKDSSARDBYHW-FPLPWBNLSA-N CCCCC/C=C\CCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h7-8,14-15,17-19H,3-6,9-13,16H2,1-2H3/b8-7- 1-methyl-2-[(Z)-tridec-7-enyl]quinolin-4-one 339.26 5319779 CHEMBL1643851 BXGC0014035 Castanopsone C30H48O2 LZPGYZAPTONPJS-YEGDJMBSSA-N O[C@H]1CC(=O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-23,31H,10-18H2,1-8H3/t20-,21-,22-,23-,27+,28+,29+,30-/m0/s1 (3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-2H-picen-1-one 440.37 14194115 BXGC0014036 Theaflavin Digallate C43H32O20 ZEASWHWETFMWCV-ISBUVJFSSA-N Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(=O)c2c(c1)c(cc(c2O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,5 [(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 868.15 467320 50442884 CHEMBL434864 BXGC0014037 Polygalic acid C29H44O6 VZRKWGPIZJDNHC-LUNVCWBOSA-N O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CCC2=C1CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1 (2S,3R,4S,4aR,6aR,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid 488.31 12442765 BXGC0014038 7,2',6'-Trihydroxy-5-methoxyflavanone C16H14O6 LUSOAMBDAXTEBX-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)CC(O2)c1c(O)cccc1O InChI=1S/C16H14O6/c1-21-12-5-8(17)6-13-16(12)11(20)7-14(22-13)15-9(18)3-2-4-10(15)19/h2-6,14,17-19H,7H2,1H3 2-(2,6-dihydroxyphenyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one 302.08 5322075 BXGC0014039 lupinine C10H19NO HDVAWXXJVMJBAR-VHSXEESVSA-N OC[C@@H]1CCCN2[C@@H]1CCCC2 InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanol 169.15 91461 CHEMBL459397 BXGC0014040 Sapinmusaponin P C42H72O12 WTZRMMRIVFYQRE-RTDYXZJNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O12/c1-21(2)11-10-16-41(8,50)24-14-18-40(7)23(24)12-13-26-39(6)17-15-29(38(4,5)27(39)19-28(44)42(26,40)9)53-37-35(33(48)31(46)25(20-43)52-37)54-36-34(49)32(47)30(45)22(3)51-36/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,2 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxy 768.5 24866793 BXGC0014041 Smitilbin C21H22O11 HBHVCPGEAYWNOG-DIKDMFKNSA-N Oc1cc(O)cc(c1)C1Oc2cc(O)cc(c2C(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-11(24)6-13(14)31-19(20)8-2-9(22)4-10(23)3-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19?,20+,21-/m0/s1 (3S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 9889962 BXGC0014042 n.a C9H15NO3 PWKAOCFHVQSLLU-SNAWJCMRSA-N COC(=O)/C=C/C(=NCC(C)C)O InChI=1S/C9H15NO3/c1-7(2)6-10-8(11)4-5-9(12)13-3/h4-5,7H,6H2,1-3H3,(H,10,11)/b5-4+ methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate 185.11 44603263 BXGC0014043 n.a C15H26O3 FCMJFKBUUKKQQA-VINFDWDVSA-N C=C[C@](CC[C@H](C(=C)C/C=C/C(O)(C)C)O)(O)C InChI=1S/C15H26O3/c1-6-15(5,18)11-9-13(16)12(2)8-7-10-14(3,4)17/h6-7,10,13,16-18H,1-2,8-9,11H2,3-5H3/b10-7+/t13-,15-/m1/s1 254.19 BXGC0014044 Baohuoside VI C39H50O19 BTSHIWNGQGFPHJ-XODVFGJGSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-39-31(49)28(46)25(43)22(13-40)55-39)12-20(41)23-26(44)36(34(56-35(19)23)17-7-9-18(51-5)10-8-17)58-38-32(50)29(47)33(16(4)53-38)57-37-30(48)27(45)24(42)15(3)52-37/h6-10,12,15-16,22,24-25,27-33,37-43,45-50H,11,13H2,1 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 822.29 11972471 BXGC0014045 7-epi-sesquithujene C15H24 UCQHFDKBUHCAFR-ILXRZTDVSA-N CC(=CCC[C@H]([C@]12CC=C([C@@H]2C1)C)C)C InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 (5S)-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-3-ene 204.19 56927990 BXGC0014046 n.a C29H36O15 BXQFYOAXAWOHAM-GFTPSHMBSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OCCc1ccc(c(c1)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-26-25(43-21(35)7-4-14-2-5-16(31)18(33)10-14)20(12-30)42-28(39)27(26)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26-,27+,28+,29+/m0/s1 624.21 BXGC0014047 germacra-1(10),4,11(13)-trien-12-al C15H22O AXUADEXBLHHYAJ-KGSGWQTPSA-N O=CC(=C)[C@H]1C/C=C(\C)/CC/C=C(/CC1)\C InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enal 218.17 25245391 BXGC0014048 Celastrol C29H38O4 KQJSQWZMSAGSHN-JJWQIEBTSA-N O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C(=C1O)C InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid 450.28 122724 205457 CHEMBL301982 BXGC0014049 (3R,4R)-3-(4-Hydroxy-3-methoxy-benzyl)-4-(4-hydroxy-3,5-dimethoxybenzyl)dihydrofuran-2(3H)-one C21H24O7 QQJNIQAYUUHBGC-LSDHHAIUSA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1cc(OC)c(c(c1)OC)O InChI=1S/C21H24O7/c1-25-17-8-12(4-5-16(17)22)7-15-14(11-28-21(15)24)6-13-9-18(26-2)20(23)19(10-13)27-3/h4-5,8-10,14-15,22-23H,6-7,11H2,1-3H3/t14-,15+/m0/s1 (3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 388.15 10249666 BXGC0014050 n.a C29H46O4 ZIUMAJPDXROLOY-XLWXAZOTSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@](C)(O)CC1)C(=O)O)C InChI=1S/C29H46O4/c1-18-19(30)7-8-20-25(18,3)10-9-21-26(20,4)12-13-28(6)22-17-24(2,33)11-15-29(22,23(31)32)16-14-27(21,28)5/h18,20-22,33H,7-17H2,1-6H3,(H,31,32)/t18-,20+,21-,22-,24+,25+,26-,27+,28-,29-/m0/s1 (2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-hydroxy-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid 458.34 44566791 CHEMBL460336 BXGC0014051 Allolaurinterol C15H19BrO MVAODKJBZLOXDH-XHDPSFHLSA-N C[C@]1(CCC(=C)[C@@H]1C)c1cc(Br)c(cc1O)C InChI=1S/C15H19BrO/c1-9-5-6-15(4,11(9)3)12-8-13(16)10(2)7-14(12)17/h7-8,11,17H,1,5-6H2,2-4H3/t11-,15+/m0/s1 4-bromo-2-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-5-methylphenol 294.06 470278 CHEMBL4099907 BXGC0014052 Telephiose C C32H40O18 BZSRMEUSTLPXED-XEIVUJTBSA-N OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)c1ccccc1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H40O18/c33-11-17-20(37)22(39)23(40)30(44-17)47-26-24(41)25(46-28(42)15-7-3-1-4-8-15)19(13-35)45-31(26)50-32(14-36)27(21(38)18(12-34)49-32)48-29(43)16-9-5-2-6-10-16/h1-10,17-27,30-31,33-41H,11-14H2/t17-,18-,19-,20-,21-,22+,23-,24+,25-,26-,27+,3 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate 712.22 101062514 BXGC0014053 Gleditsia Saponin C C94H148O43 SPFLAGMYUISNQO-HWAXQYJXSA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)O[C@H]1[C@@H](OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)132-75-72(131-77(116)43(33-95)20-18-26-90(11,119)16-2)56(101)41(4)126-84(75)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-die 1964.94 44584163 CHEMBL504224 BXGC0014054 7-Hydroxydehydrohastatoside C17H22O12 STHQIPXYCDNWIY-ONLDKOTESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2C(=C(C3=O)O)C)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H22O12/c1-5-8-15(29-16-12(22)11(21)10(20)7(3-18)28-16)27-4-6(14(24)26-2)17(8,25)13(23)9(5)19/h4,7-8,10-12,15-16,18-22,25H,3H2,1-2H3/t7-,8+,10-,11+,12-,15+,16+,17+/m1/s1 methyl (1S,4aR,7aR)-4a,6-dihydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-4-carboxylate 418.11 101875572 BXGC0014055 18-Oxoferruginol C20H28O2 BYISLTMARMJFNI-SLFFLAALSA-N O=C[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,19-,20+/m0/s1 (1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde 300.21 52946772 CHEMBL1277662 BXGC0014056 Matatabilactone C10H16O2 LSRNBGXEEKNZHN-MAUMQABQSA-N C[C@H]1COC(=O)[C@@H]2[C@@H]1CC[C@@H]2C InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1 (4R,4aR,7S,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one 168.12 11816081 BXGC0014057 Orthosiphonone D C36H40O10 RNHZJCFJGXQTMF-OBSWDRTESA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25+,26-,27+,28+,29-,34-,35-,36-/m0/s1 [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-9-acetyloxy-4-benzoyloxy-7-ethenyl-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate 632.26 10258500 CHEMBL505211 BXGC0014058 anthraniloyl-O-glucose C13H17NO7 GTQKOJVFDJDUGN-HMUNZLOLSA-N OC[C@H]1O[C@@H](OC(=O)c2ccccc2N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-aminobenzoate 299.1 70684367 CHEMBL2063298 BXGC0014059 2-Methoxy-1,4-Naphthoquinone C11H8O3 OBGBGHKYJAOXRR-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)cccc2 InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3 2-methoxynaphthalene-1,4-dione 188.05 16871 24775 CHEMBL106562 BXGC0014060 n.a C16H28O2 SRELFLQJDOTNLJ-OAHLLOKOSA-N OC(=O)CCCCCCCCCC[C@H]1CCC=C1 InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/t15-/m1/s1 11-[(1S)-cyclopent-2-en-1-yl]undecanoic acid 252.21 92146106 BXGC0014061 Aceticacid, -,ethylester C8H16N2O3 HCSTUIOHBKWESR-UHFFFAOYSA-N CCOC(=O)C(N(C)C)N=C(O)C InChI=1S/C8H16N2O3/c1-5-13-8(12)7(10(3)4)9-6(2)11/h7H,5H2,1-4H3,(H,9,11) ethyl 2-acetamido-2-(dimethylamino)acetate 188.12 14860697 BXGC0014062 Ligraminol A C23H30O6 FUFHSLKNBJRCDG-RUGJYQHNSA-N COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3/t13-,14+,21+,22+/m1/s1 (2S,3R,4S,5S)-2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolane 402.2 56599264 CHEMBL1928001 BXGC0014063 Norstephalagine C18H17NO3 TYZKUSBTFHNPMV-CYBMUJFWSA-N COc1c2OCOc2c2c3c1CCN[C@@H]3Cc1c2cccc1 InChI=1S/C18H17NO3/c1-20-16-12-6-7-19-13-8-10-4-2-3-5-11(10)15(14(12)13)17-18(16)22-9-21-17/h2-5,13,19H,6-9H2,1H3/t13-/m1/s1 295.12 133381 50202300 CHEMBL257745 BXGC0014064 Macaflavanone D C30H34O6 FNYVZBJCIHYCGC-IPKCNSJSSA-N CC(=C/C=C/[C@@]1(C)CCc2c(O1)c(O)ccc2[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C InChI=1S/C30H34O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h6-8,10-11,13,15,25,31-32,34H,9,12,14,16H2,1-5H3/b13-6+/t25-,30-/m0/s1 (2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 490.24 25155065 CHEMBL573362 BXGC0014065 Stellatoside E C42H66O14 IASGSJAHFROQTL-NOVZOFBCSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]24[C@@H]3[C@@H]([C@H](C2)OC4=O)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H66O14/c1-18-26(43)27(44)30(47)34(52-18)56-32-29(46)28(45)31(33(48)49)55-35(32)54-23-12-13-39(6)21(37(23,2)3)11-14-41(8)22(39)10-9-19-24-25(38(4,5)51)20-17-42(24,36(50)53-20)16-15-40(19,41)7/h18-32,34-35,43-47,51H,9-17H2,1-8H3,(H,48,49)/t18-,1 794.45 101572209 BXGC0014066 4,6-Dimethoxy-2-[(8'z,11'z)-8',11',14'-Pentadecatriene]Resorcinol C23H34O4 PIAHTJGIQDTXBU-HZJYTTRNSA-N C=CC/C=C\C/C=C\CCCCCCCc1c(O)c(OC)cc(c1O)OC InChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h4,6-7,9-10,18,24-25H,1,5,8,11-17H2,2-3H3/b7-6-,10-9- 4,6-dimethoxy-2-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol 374.25 643766 CHEMBL463022 BXGC0014067 Takaneone A C25H34O5 YWCYHQDJGKSIEV-WSEBZIHOSA-N CC(=CC[C@@]1(C(=O)C(C)C)C(=O)[C@]23C[C@@H](C([C@H]2C[C@](C1=O)(C3=O)C)(C)C)C(=O)C)C InChI=1S/C25H34O5/c1-13(2)9-10-24(18(27)14(3)4)19(28)23(8)12-17-22(6,7)16(15(5)26)11-25(17,20(23)29)21(24)30/h9,14,16-17H,10-12H2,1-8H3/t16-,17-,23-,24+,25-/m1/s1 414.24 101846599 BXGC0014068 Amphetamine C9H13N KWTSXDURSIMDCE-UHFFFAOYSA-N CC(Cc1ccccc1)N InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 1-phenylpropan-2-amine 135.1 3007 DB00182 50005246 CHEMBL405 BXGC0014069 Ledene oxide-(I) C15H24O OZNHATCGPKOFBH-UHFFFAOYSA-N CC1CCC23C1C1C(C1(C)C)CCC3(O2)C InChI=1S/C15H24O/c1-9-5-8-15-11(9)12-10(13(12,2)3)6-7-14(15,4)16-15/h9-12H,5-8H2,1-4H3 220.18 534497 BXGC0014070 Dehydrojinkoheremol C15H24O WINATCPPCIWJCQ-UHFFFAOYSA-N CC1CC=CC2=CCC(CC12C)C(O)(C)C InChI=1S/C15H24O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h5,7-8,11,13,16H,6,9-10H2,1-4H3 2-(8,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalen-2-yl)propan-2-ol 220.18 5316454 BXGC0014071 Hirsutanol D C15H22O2 MCUHUORHNRBSNW-JLBHGKSJSA-N O=C1C[C@]2(C(=C1C)[C@H]1[C@@H]([C@H]2O)CC(C1)(C)C)C InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-10,13,17H,5-7H2,1-4H3/t9-,10+,13-,15+/m1/s1 (3bR,6aS,7R,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one 234.16 10704869 BXGC0014072 n.a C11H14O2 FLPXJQDIMZROKJ-QAWGYZMXSA-N CC/C=C/1\C[C@H](OC1=O)/C=C/C=C InChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5-7,10H,1,4,8H2,2H3/b7-5+,9-6+/t10-/m1/s1 178.1 BXGC0014073 Dahuribirin F C34H32O12 JXAVUIQDQXFQNF-UHFFFAOYSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OCC(C(=C)C)OC(C(COc1c2occc2c(c2c1oc(=O)cc2)OC)O)(C)C InChI=1S/C34H32O12/c1-17(2)22(15-42-32-28-20(11-13-40-28)26(38-5)18-7-9-24(36)44-30(18)32)46-34(3,4)23(35)16-43-33-29-21(12-14-41-29)27(39-6)19-8-10-25(37)45-31(19)33/h7-14,22-23,35H,1,15-16H2,2-6H3 9-[2-[3-hydroxy-4-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-2-methylbutan-2-yl]oxy-3-methylbut-3-enoxy]-4-methoxyfuro[3,2-g]chromen-7-one 632.19 11050454 BXGC0014074 Neriifolin C30H46O8 VPUNMTHWNSJUOG-YCTCZDAFSA-N COC1C(O)[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)OC([C@H]1O)C InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16?,18-,19-,20-,21?,22?,24-,25?,26?,27+,28+,29-,30+/m1/s1 3-[(3R,5R,10S,13R,14S,17R)-3-[(2R,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 11967804 BXGC0014075 (3,5-Dimethylphenyl)methanol C9H12O IQWWTJDRVBWBEL-UHFFFAOYSA-N OCc1cc(C)cc(c1)C InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3 (3,5-dimethylphenyl)methanol 136.09 33706 BXGC0014076 n.a C35H58O4 UQJZUXVCXDZBFM-RWVLBVISSA-N C/C(=C\CO[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C35H58O4/c1-24(11-13-27-25(2)12-14-28-33(27,6)18-10-19-34(28,7)30(36)37)16-22-39-35(8)20-9-17-32(5)21-15-26(23-29(32)35)31(3,4)38/h16,26-29,38H,2,9-15,17-23H2,1,3-8H3,(H,36,37)/b24-16+/t26-,27+,28-,29-,32-,33-,34+,35-/m1/s1 542.43 BXGC0014077 n.a C84H107N17O26S YEJXJFKDCRKSRQ-LBHOYRLISA-N CSCC[C@@H]1N=C(O)[C@@H](N=C([C@@H](N=C(CN=C([C@@H](N=C(O)C)Cc2ccc(cc2)O)O)O)CC(=N)O)O)[C@@H](C)OC(=O)C[C@@H]2N=C(O)[C@@H](N=C([C@H]3N(C(=O)[C@@H](N=C([C@@H](N=C1O)CCCCN=C(O)CC[C@H](N=C([C@@H](N=C([C@@H](N=C2O)Cc1c[nH]c2c1cccc2)O)CCC(=O)OC)O)C(=N[C@H](C(=O InChI=1S/C84H107N17O26S/c1-43-71(100-79(119)60(38-66(85)107)90-68(109)41-88-72(112)58(89-44(2)103)34-45-14-20-49(104)21-15-45)82(122)94-57(30-33-128-4)76(116)91-54-12-7-8-31-86-67(108)28-26-55(75(115)98-63(84(124)125)36-47-18-24-51(106)25-19-47)92-74(114) 1801.73 16146311 BXGC0014078 LL-Z 1271alpha C17H20O5 XFWZBMTTXLUWKW-YIUHCBHRSA-N CO[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)CCC3)C InChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3/t11-,13-,14+,16-,17+/m1/s1 304.13 301929 CHEMBL480480 BXGC0014079 n.a C16H15ClN4O2S2 KXBPCKCPCXURQL-FIXISWKDSA-N Oc1cc2ccc(cc2nc1C1=N[C@H](CS1)[C@@H]1N[C@@H](CS1)C(=N)O)Cl InChI=1S/C16H15ClN4O2S2/c17-8-2-1-7-3-12(22)13(19-9(7)4-8)16-21-11(6-25-16)15-20-10(5-24-15)14(18)23/h1-4,10-11,15,20,22H,5-6H2,(H2,18,23)/t10-,11+,15+/m0/s1 394.03 BXGC0014080 n.a C19H28O9 ZQRRKBGCYMUFFE-YJWMFZRXSA-N CCO[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)Oc1c(OC)cc(cc1OC)/C=C/CO InChI=1S/C19H28O9/c1-4-26-18-15(22)14(10-21)27-19(16(18)23)28-17-12(24-2)8-11(6-5-7-20)9-13(17)25-3/h5-6,8-9,14-16,18-23H,4,7,10H2,1-3H3/b6-5+/t14-,15-,16-,18+,19+/m1/s1 400.17 BXGC0014081 Aristololactam IIIa C16H9NO4 XCYLMCOZDQCDRH-UHFFFAOYSA-N Oc1ccc2c(c1)c1c3OCOc3cc3c1c(c2)N=C3O InChI=1S/C16H9NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,17,19) 279.05 5319620 50306877 CHEMBL607579 BXGC0014082 iguesterin C28H36O2 RUVGAOXZLPFVKY-IPTPSVHJSA-N C=C1CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-8,16,23,30H,1,9-15H2,2-6H3/t23-,25-,26+,27-,28+/m1/s1 (6aS,6bS,8aR,12aR,14aR)-3-hydroxy-4,6a,6b,8a,14a-pentamethyl-11-methylidene-7,8,9,10,12,12a,13,14-octahydropicen-2-one 404.27 328559 CHEMBL454064 BXGC0014083 4-[[2-O-Acetyl-6-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]benzeneacrylic acid C26H26O11 LDYQNDDGKTWQSU-QVZULLTRSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C26H26O11/c1-15(27)35-25-24(33)23(32)20(14-34-22(31)13-7-16-2-8-18(28)9-3-16)37-26(25)36-19-10-4-17(5-11-19)6-12-21(29)30/h2-13,20,23-26,28,32-33H,14H2,1H3,(H,29,30)/b12-6+,13-7+/t20-,23-,24+,25-,26-/m1/s1 (E)-3-[4-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoic acid 514.15 15071014 BXGC0014084 (4S,5S)-Sapinofuranone B C10H14O3 TUUOKFDGTUYGAJ-LQPXZVPDSA-N C/C=C/C=C\[C@@H]([C@@H]1CCC(=O)O1)O InChI=1S/C10H14O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h2-5,8-9,11H,6-7H2,1H3/b3-2+,5-4-/t8-,9-/m0/s1 (5S)-5-[(1S,2Z,4E)-1-hydroxyhexa-2,4-dienyl]oxolan-2-one 182.09 10631273 BXGC0014085 Neoisolongifolene, 8,9-dehydro- C15H22 MRBZASPFZDNMCA-UHFFFAOYSA-N CC1(C)CC=CC23C1=CC(C3(C)C)CC2 InChI=1S/C15H22/c1-13(2)7-5-8-15-9-6-11(10-12(13)15)14(15,3)4/h5,8,10-11H,6-7,9H2,1-4H3 202.17 583166 BXGC0014086 Vicenin-2 C27H30O15 FIAAVMJLAGNUKW-VQVVXJKKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 594.16 442664 CHEMBL1442950 BXGC0014087 O-Feruloylquinate C17H20O9 VTMFDSJJVNQXLT-XQCMRRNBSA-N COc1cc(/C=C/C(=O)OC2[C@H](O)CC(C[C@H]2O)(O)C(=O)O)ccc1O InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m1/s1 (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 368.11 10177048 BXGC0014088 n.a C32H48O6 VVMZSXAUZNQUQA-UQENKSBZSA-N CC(=O)O[C@@H]1C[C@@](C)(C[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)C)C(=O)O InChI=1S/C32H48O6/c1-18(33)38-24-17-28(4,26(36)37)16-20-19-15-21(34)25-30(6)11-10-23(35)27(2,3)22(30)9-12-32(25,8)31(19,7)14-13-29(20,24)5/h15,20,22-25,35H,9-14,16-17H2,1-8H3,(H,36,37)/t20-,22-,23-,24-,25-,28-,29-,30-,31-,32-/m1/s1 528.35 BXGC0014089 n.a C15H16O4 DJLHZMCSQANWQQ-MYZSUADSSA-N O=C1O[C@@H](c2ccco2)[C@]2([C@]3([C@@H]1O3)C(=CCC2)C)C InChI=1S/C15H16O4/c1-9-5-3-7-14(2)11(10-6-4-8-17-10)18-13(16)12-15(9,14)19-12/h4-6,8,11-12H,3,7H2,1-2H3/t11-,12+,14-,15+/m0/s1 260.1 BXGC0014090 n.a C15H13Cl FELQLBZHTLFDFP-UHFFFAOYSA-N ClC1=CC=C(C1)C1=CC=C(C1)C1=CC=CC1 InChI=1S/C15H13Cl/c16-15-8-7-14(10-15)13-6-5-12(9-13)11-3-1-2-4-11/h1-3,5-8H,4,9-10H2 228.07 BXGC0014091 Macranthoin F C26H26O12 PKJBSZTYNDRXEQ-SJUYSUFMSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H](C(C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20?,21-,24+,26-/m1/s1 methyl (1R,3R,4S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate 530.14 10768548 BXGC0014092 Leoheteronone C C23H36O6 GDSNRTJTRDXNIY-QXFPIHOVSA-N CO[C@H]1OC[C@@]2(C1)CC[C@]1(O2)[C@@]2(C)CCCC([C@@H]2CC(=O)[C@]1(C)OC(=O)C)(C)C InChI=1S/C23H36O6/c1-15(24)28-21(5)17(25)12-16-19(2,3)8-7-9-20(16,4)23(21)11-10-22(29-23)13-18(26-6)27-14-22/h16,18H,7-14H2,1-6H3/t16-,18-,20-,21-,22-,23-/m0/s1 408.25 11603911 BXGC0014093 sapintoxin A C30H37NO7 KBSBUGUKMIUBEE-WQYXQGCUSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H](C1)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C InChI=1S/C30H37NO7/c1-15-11-21-20(24(15)34)12-18(14-32)13-22-25-28(4,5)30(25,38-17(3)33)26(16(2)29(21,22)36)37-27(35)19-9-7-8-10-23(19)31-6/h7-11,13,16,20-22,25-26,31-32,36H,12,14H2,1-6H3/t16-,20+,21-,22+,25-,26-,29+,30-/m1/s1 523.26 108085 CHEMBL503534 BXGC0014094 Norswertianolin C19H18O11 MYWLBRTZOYHDOU-UROUGOOJSA-N OC[C@@H]1O[C@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m0/s1 1,3,5-trihydroxy-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 422.08 44202883 CHEMBL1886292 BXGC0014095 n.a C19H22O7 YQGZZYIKOLQXAZ-SNVBAGLBSA-N COc1cc(cc(c1O)OC)C(=O)[C@@H](c1cc(OC)c(c(c1)OC)O)C InChI=1S/C19H22O7/c1-10(11-6-13(23-2)18(21)14(7-11)24-3)17(20)12-8-15(25-4)19(22)16(9-12)26-5/h6-10,21-22H,1-5H3/t10-/m1/s1 362.14 BXGC0014096 Cinobufotoxin C40H58N4O10 VBCVEPKUYJXQNV-IPAVRDLMSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C40H58N4O10/c1-23(45)52-34-33(24-12-15-31(47)51-22-24)39(3)19-17-27-28(40(39)35(34)54-40)14-13-25-21-26(16-18-38(25,27)2)53-32(48)11-7-5-4-6-10-30(46)44-29(36(49)50)9-8-20-43-37(41)42/h12,15,22,25-29,33-35H,4-11,13-14,16-21H2,1-3H3,(H,44,46)(H,49 754.42 102003563 BXGC0014097 n.a C27H44O12 JCWYVABPFPHHAN-YZYDBPSCSA-N OC[C@H]1O[C@@H](OC[C@H]([C@@H]2CCC(=C3[C@H]2C=C(C)CC3)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H44O12/c1-12-3-5-16-14(11-37-27-25(35)23(33)21(31)19(9-29)39-27)4-6-15(17(16)7-12)13(2)10-36-26-24(34)22(32)20(30)18(8-28)38-26/h7,13,15,17-35H,3-6,8-11H2,1-2H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 560.28 BXGC0014098 Aconitine C34H47NO11 XFSBVAOIAHNAPC-CEWJUYEGSA-N COC[C@@]12CN(CC)C3[C@]4(C2[C@@H](OC)[C@@H]3[C@@]2(C3C4CC(C3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28?,29+,3 645.31 91746192 BXGC0014099 3-Decen-5-one C10H18O IWQQYVVAYYANSF-SOFGYWHQSA-N CCCCCC(=O)/C=C/CC InChI=1S/C10H18O/c1-3-5-7-9-10(11)8-6-4-2/h6,8H,3-5,7,9H2,1-2H3/b8-6+ (E)-dec-3-en-5-one 154.14 5367760 BXGC0014100 Taxezopidine B C26H38O10 ZMMCRUZQJGEEQT-VBWYYGPTSA-N OCC1=C2[C@H](OC(=O)C)[C@@H]3CC(=O)[C@H]([C@@](C3(C)C)([C@H]([C@@H]([C@@]2(CC[C@@H]1O)C)OC(=O)C)OC(=O)C)O)C InChI=1S/C26H38O10/c1-12-19(32)10-17-21(34-13(2)28)20-16(11-27)18(31)8-9-25(20,7)22(35-14(3)29)23(36-15(4)30)26(12,33)24(17,5)6/h12,17-18,21-23,27,31,33H,8-11H2,1-7H3/t12-,17+,18+,21-,22+,23+,25-,26+/m1/s1 510.25 10577632 CHEMBL43192 BXGC0014101 3-[3-[(1R)-1-(Hydroxymethyl)-2-(3-methoxy-4-hydroxyphenyl)ethyl]-4-hydroxy-5-methoxyphenyl]-1-propanol tetraacetate C28H34O10 VEVLLNLDPPPYEG-QHCPKHFHSA-N COc1cc(CCCOC(=O)C)cc(c1OC(=O)C)[C@@H](Cc1ccc(c(c1)OC)OC(=O)C)COC(=O)C InChI=1S/C28H34O10/c1-17(29)35-11-7-8-21-13-24(28(38-20(4)32)27(15-21)34-6)23(16-36-18(2)30)12-22-9-10-25(37-19(3)31)26(14-22)33-5/h9-10,13-15,23H,7-8,11-12,16H2,1-6H3/t23-/m0/s1 3-[4-acetyloxy-3-[(2R)-1-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]-5-methoxyphenyl]propyl acetate 530.22 101932603 BXGC0014102 Gemichalcone B C29H26O7 YKTQNXNBVRMYNF-VFZUQKNSSA-N C/C(=C/Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2- [(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 486.17 10413126 50269277 CHEMBL497716 BXGC0014103 n.a C20H35BrO2 ZOMPGFXUEOKUFB-BAIJGVNGSA-N C=C[C@@](CC[C@H]1[C@](C)(O)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)Br)(O)C InChI=1S/C20H35BrO2/c1-7-18(4,22)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)23/h7,14-16,22-23H,1,8-13H2,2-6H3/t14-,15-,16-,18+,19-,20-/m1/s1 386.18 BXGC0014104 (3S)-4beta-Acetoxy-6alpha,9beta-dihydroxy-3beta,6,9-trimethyl-8beta-methoxy-3abeta,4,5,6,8,9,9abeta,9balpha-octahydroazuleno[4,5-b]furan-2(3H)-one C18H26O7 WNYMTSMTYKPWJG-QWAVHFOZSA-N CO[C@@H]1C=C2[C@H]([C@]1(C)O)[C@H]1OC(=O)[C@H]([C@@H]1[C@H](C[C@]2(C)O)OC(=O)C)C InChI=1S/C18H26O7/c1-8-13-11(24-9(2)19)7-17(3,21)10-6-12(23-5)18(4,22)14(10)15(13)25-16(8)20/h6,8,11-15,21-22H,7H2,1-5H3/t8-,11-,12+,13+,14-,15-,17-,18+/m0/s1 [(3S,3aR,4S,6S,8R,9S,9aS,9bS)-6,9-dihydroxy-8-methoxy-3,6,9-trimethyl-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] acetate 354.17 101044249 BXGC0014105 vitisin C C56H42O12 WZKKRZSJTLGPHH-GXHOOJFBSA-N Oc1ccc(cc1)C1Oc2c([C@@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)C(O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,5 5-[(2S,3S)-4-[(E)-2-[(3S)-3-[(3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 906.27 46890015 CHEMBL1082603 BXGC0014106 n.a C40H42O18 DBEMSKGLAXPNQZ-MFTMFLDGSA-N OC[C@@H]1O[C@H](Oc2c(O)cc(cc2O)[C@@H]2c3c(/C(=C/c4ccc(cc4)O)/[C@H]2c2ccc(cc2)O)cc(c(c3O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C40H42O18/c41-13-25-30(48)33(51)35(53)39(55-25)57-37-22(45)10-17(11-23(37)46)28-27(16-3-7-19(44)8-4-16)20(9-15-1-5-18(43)6-2-15)21-12-24(47)38(32(50)29(21)28)58-40-36(54)34(52)31(49)26(14-42)56-40/h1-12,25-28,30-31,33-36,39-54H,13-14H2/b20-9-/t25 810.24 BXGC0014107 Mammeasin A C28H36O7 YSEYMBBIBGSBCM-OEHGHSTBSA-N CCCC(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2[C@@H](OC(=O)C)CC)O InChI=1S/C28H36O7/c1-7-10-21(30)25-27(33)19(14-13-17(5)12-9-11-16(3)4)26(32)24-20(15-23(31)35-28(24)25)22(8-2)34-18(6)29/h11,13,15,22,32-33H,7-10,12,14H2,1-6H3/b17-13+/t22-/m0/s1 [(1S)-1-[8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-oxochromen-4-yl]propyl] acetate 484.25 66559530 CHEMBL2064606 BXGC0014108 PASHANONE C17H16O5 KVDNSLPRNTZIKF-CMDGGOBGSA-N COc1cc(O)c(c(c1OC)O)C(=O)/C=C/c1ccccc1 InChI=1S/C17H16O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+ (E)-1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one 300.1 6254251 BXGC0014109 Butyl chlorogenate C20H26O9 VNLREARKISTOAD-SNQQTVKYSA-N CCCCOC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m1/s1 butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate 410.16 12135130 CHEMBL1087756 BXGC0014110 alpha-Thymidine C10H14N2O5 IQFYYKKMVGJFEH-RNJXMRFFSA-N OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(C)c(nc1=O)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8-/m0/s1 1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione 242.09 5270603 CHEMBL211174 BXGC0014111 Neoacolamone C15H24O LRSNSCWFOBGPBP-UHFFFAOYSA-N CC(C1CCC2(C(=C(C)CCC2)C1=O)C)C InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12H,5-9H2,1-4H3 4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one 220.18 5320047 BXGC0014112 n.a C54H92O22 LBDNGHJEJCVDEG-DZAULUGGSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]3[C@@]2(C)CC[C@H]3[C@](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@ InChI=1S/C54H92O22/c1-24(2)10-9-16-54(68,23-69-46-41(65)39(63)35(59)28(20-55)71-46)27-13-18-52(7)26(27)11-12-32-51(6)17-15-33(50(4,5)31(51)14-19-53(32,52)8)74-49-45(76-47-42(66)38(62)34(58)25(3)70-47)44(37(61)30(22-57)73-49)75-48-43(67)40(64)36(60)29(21-5 1092.61 BXGC0014113 8-Hydroxypinoresinol 4'-glucoside C26H32O12 GQLQVPZSTWXDBQ-ZOKOZUFBSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@]3([C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 536.19 21591950 CHEMBL479730 BXGC0014114 Caryophyllin C30H48O3 AOWMBRPPHGNFDX-HPPBOAITSA-N OC(=O)[C@@H]1CC(C)(C)C[C@@H]2C1CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O3/c1-26(2)16-19-18(20(17-26)25(32)33)10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h8,18-20,22-24,31H,9-17H2,1-7H3,(H,32,33)/t18?,19-,20-,22+,23-,24+,28+,29-,30-/m1/s1 (4R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid 456.36 49867939 BXGC0014115 N-Formylcorydamine C21H18N2O5 JXCSTESBYFFJSF-UHFFFAOYSA-N O=CN(CCc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1)C InChI=1S/C21H18N2O5/c1-23(10-24)5-4-14-7-19-20(27-11-26-19)8-15(14)17-6-13-2-3-18-21(28-12-25-18)16(13)9-22-17/h2-3,6-10H,4-5,11-12H2,1H3 N-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-N-methylformamide 378.12 5317376 BXGC0014116 Lysine C6H14N2O2 KDXKERNSBIXSRK-YFKPBYRVSA-O [NH3+]CCCC[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 [(1S)-5-amino-1-carboxypentyl]azanium 147.11 641599 LYS 50352165 BXGC0014117 Pterosin Z C15H20O2 YKQBHPHKXJKKAB-UHFFFAOYSA-N OCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)C InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one 232.15 134977 CHEMBL567819 BXGC0014118 Desacetylcinobufotalin C24H32O6 FRYICJTUIXEEGK-NNWVIVGYSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C InChI=1S/C24H32O6/c1-21-8-5-14(25)11-23(21,28)10-7-16-15(21)6-9-22(2)18(13-3-4-17(26)29-12-13)19(27)20-24(16,22)30-20/h3-4,12,14-16,18-20,25,27-28H,5-11H2,1-2H3/t14-,15-,16+,18-,19+,20+,21+,22+,23-,24+/m0/s1 416.22 15513544 CHEMBL465444 BXGC0014119 8-Methoxy-9-Methylfuro[2,3-B]Quinolin-4-One C13H11NO3 VNBUMBNLPGLBML-UHFFFAOYSA-N COc1cccc2c1n(C)c1c(c2=O)cco1 InChI=1S/C13H11NO3/c1-14-11-8(4-3-5-10(11)16-2)12(15)9-6-7-17-13(9)14/h3-7H,1-2H3 8-methoxy-9-methylfuro[2,3-b]quinolin-4-one 229.07 927945 CHEMBL447997 BXGC0014120 Farnesol C15H26O CRDAMVZIKSXKFV-UHFFFAOYSA-N OCC=C(CCC=C(CCC=C(C)C)C)C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3 3,7,11-trimethyldodeca-2,6,10-trien-1-ol 222.2 3327 BXGC0014121 Fumotoshidin B C20H32O4 IJIWEBRZAZWLRR-UHFFFAOYSA-N OCC(C1(C)CCC2C(=CCC3C2(C)CC(=O)C(C3(C)C)O)C1)O InChI=1S/C20H32O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h5,13,15-17,21,23-24H,6-11H2,1-4H3 7-(1,2-dihydroxyethyl)-2-hydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,8,10,10a-octahydrophenanthren-3-one 336.23 5317421 BXGC0014122 Ochnaflavone C30H18O10 NNPGECDACGBKDH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H 2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one 538.09 5492110 CHEMBL187504 BXGC0014123 (1R)-1-(3-Methoxy-4-hydroxyphenyl)-3-O-beta-D-glucopyranosyl-D-glycerol C16H24O10 JUYHDXTVLYGGTJ-BRERNLBNSA-N OC[C@H]1O[C@@H](OC[C@H]([C@@H](c2ccc(c(c2)OC)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)18)12(20)9(19)6-25-16-15(23)14(22)13(21)11(5-17)26-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,16-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 376.14 10883321 BXGC0014124 Daphnandrine C36H38N2O6 REKCBEFSIKOPTD-IZLXSDGUSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1 594.27 442214 CHEMBL510612 BXGC0014125 Neotuberostemonol C22H31NO5 NRAYVMDGNDSGJU-HLGPLMICSA-N CC[C@@H]1C2=C3N(CCCC2)[C@@H](C[C@@]3([C@H]2[C@@H]1OC(=O)[C@H]2C)O)[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H31NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(24)27-16)10-22(26,19(14)23)17-12(3)21(25)28-18(13)17/h11-13,15-18,26H,4-10H2,1-3H3/t11-,12-,13+,15-,16-,17+,18+,22-/m0/s1 389.22 12067194 BXGC0014126 1,2,4-Trihydroxynaphthalene-4-glucoside C16H18O8 BTMJYJDRRKXOHZ-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c3c2cccc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-9(18)12(19)8-4-2-1-3-7(8)10/h1-5,11,13-22H,6H2/t11-,13-,14+,15-,16-/m1/s1 (2S,3R,4S,5S,6R)-2-(3,4-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol 338.1 5322082 BXGC0014127 n.a C59H100O27 QUNSGRLNZDSQJC-YSESGOQSSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@]([C@@H]3CC[C@@]4([C@H]3[C@@H](O)C[C@@H]3[C@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)O)O)C)(CCC=C(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81- 1240.65 BXGC0014128 Aspochalasin I C24H35NO5 TYOGSRFPSVCJQL-QYNSZGEFSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CC[C@@H]([C@@H](/C=C/C(=O)O2)O)O)C)O)C InChI=1S/C24H35NO5/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)30-24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20-,22+,24-/m1/s1 417.25 21576438 CHEMBL478599 BXGC0014129 n.a C30H50O TWHJFXMQVDTKEL-WTPDJVKMSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@@H]2CCC(=O)[C@@H]1C)C)C)C)C InChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19-21,23-25H,9-18H2,1-8H3/t20-,21+,23-,24+,25-,26+,27+,28-,29-,30+/m0/s1 426.39 BXGC0014130 n.a C28H40O10 BHJTTYPIJUXAIY-IGDIPIFLSA-N CO[C@@H]1C=C2[C@@](O1)(OC)C[C@H]1[C@H](C2=C)[C@@H](OC(=O)C)[C@@H]([C@@]2([C@]1(C)[C@H](CCC2(C)C)OC(=O)C)O)OC(=O)C InChI=1S/C28H40O10/c1-14-18-12-21(33-8)38-27(18,34-9)13-19-22(14)23(36-16(3)30)24(37-17(4)31)28(32)25(5,6)11-10-20(26(19,28)7)35-15(2)29/h12,19-24,32H,1,10-11,13H2,2-9H3/t19-,20-,21-,22-,23+,24-,26-,27+,28+/m0/s1 536.26 BXGC0014131 n.a C22H18O5 JJDDGXAZWOHMGF-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)C(=O)c1ccc(cc1)O InChI=1S/C22H18O5/c1-27-19-11-18(25)21(22(26)12-2-5-14(23)6-3-12)17-8-4-13-10-15(24)7-9-16(13)20(17)19/h2-3,5-7,9-11,23-25H,4,8H2,1H3 362.12 BXGC0014132 Yamogenin 3-O-neohesperidoside C39H62O12 HDXIQHTUNGFJIC-SFYWSABLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26- 722.42 441901 CHEMBL2036080 BXGC0014133 n.a C11H16O5 XQALVQCXPIUNIE-SFYZADRCSA-N O=C1C[C@@H](C(O1)(C)C)C(=C[C@@H](C(=O)O)O)C InChI=1S/C11H16O5/c1-6(4-8(12)10(14)15)7-5-9(13)16-11(7,2)3/h4,7-8,12H,5H2,1-3H3,(H,14,15)/t7-,8+/m1/s1 228.1 BXGC0014134 Calopogoniumisoflavone B C21H16O5 WVHJQUXAKZCXEP-UHFFFAOYSA-N O=c1c(coc2c1ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2 InChI=1S/C21H16O5/c1-21(2)8-7-13-16(26-21)6-4-14-19(22)15(10-23-20(13)14)12-3-5-17-18(9-12)25-11-24-17/h3-10H,11H2,1-2H3 3-(1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-f]chromen-4-one 348.1 182342 CHEMBL3311043 BXGC0014135 Leiocarpin A C13H14O4 ZPVLUTBGTWEMGV-XRRVDJEJSA-N O=C1C[C@@H]2C[C@H](O1)[C@@H]([C@H](O2)c1ccccc1)O InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12-,13+/m0/s1 (1S,3R,4S,5S)-4-hydroxy-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one 234.09 11310860 BXGC0014136 Cyclohex-2-En-1-One C6H8O FWFSEYBSWVRWGL-UHFFFAOYSA-N O=C1CCCC=C1 InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 cyclohex-2-en-1-one 96.06 13594 A2Q 217391 CHEMBL1439332 BXGC0014137 Licoricesaponine C2 C42H62O15 NVPPTQRKNPFNKS-HMZVGEFBSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]2CC(C)(C)C3[C@@](C2)(C)C2C=CC4=C5C[C@](C)(CC[C@@]5(CCC4([C@@]2(CC3)C)C)C)C(=O)O)O[C@@H]([C@H]1O)C(=O)O InChI=1S/C42H62O15/c1-37(2)16-19(54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49)17-40(5)22(37)10-11-42(7)23(40)9-8-20-21-18-39(4,36(52)53)13-12-38(21,3)14-15-41(20,42)6/h8-9,19,22-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(2R,6aR,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-2-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 806.41 6325527 BXGC0014138 7,3',4'-Trimethoxyflavone C18H16O5 VSFZYCDPDWSYSS-UHFFFAOYSA-N COc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3 2-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one 312.1 154227 50420210 CHEMBL13473 BXGC0014139 R-(+)-Marmin C19H24O5 QYYKWTUUCOTGNS-JIIJFUIFSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(O)(C)C)O InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one 332.16 6450230 CHEMBL1078441 BXGC0014140 Pongamoside C C24H22O10 ADILGNQVWRXLRO-QJSLQCFLSA-N OCC1O[C@@H](Oc2cc3c(=O)c(OC)c(oc3c3c2occ3)c2ccccc2)C([C@H]([C@@H]1O)O)O InChI=1S/C24H22O10/c1-30-23-16(26)13-9-14(32-24-19(29)18(28)17(27)15(10-25)33-24)22-12(7-8-31-22)21(13)34-20(23)11-5-3-2-4-6-11/h2-9,15,17-19,24-25,27-29H,10H2,1H3/t15?,17-,18+,19?,24-/m1/s1 3-methoxy-2-phenyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[2,3-h]chromen-4-one 470.12 44258691 BXGC0014141 Fructose C6H12O6 BJHIKXHVCXFQLS-UYFOZJQFSA-N OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 180.06 5984 FUD BXGC0014142 L-norvalinamide C5H12N2O UZRUKLJLGXLGDM-BYPYZUCNSA-N CCC[C@@H](C(=N)O)N InChI=1S/C5H12N2O/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1 (2S)-2-aminopentanamide 116.09 447593 BXGC0014143 n.a C17H19NO2 NPMIMLBNQALSEX-QGZVFWFLSA-N COc1ccc2c(c1)[C@H](NCC2)Cc1ccc(cc1)O InChI=1S/C17H19NO2/c1-20-15-7-4-13-8-9-18-17(16(13)11-15)10-12-2-5-14(19)6-3-12/h2-7,11,17-19H,8-10H2,1H3/t17-/m1/s1 4-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol 269.14 BXGC0014144 4-methoxycinnamic acid C10H10O3 AFDXODALSZRGIH-DAXSKMNVSA-N COc1ccc(cc1)/C=C\C(=O)O InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4- (Z)-3-(4-methoxyphenyl)prop-2-enoic acid 178.06 1550936 BXGC0014145 N-methylmanzacidin C C13H16BrN3O4 PDJBLWWXLHVRMM-GWCFXTLKSA-N C[C@@]1(COC(=O)c2cc(c[nH]2)Br)C[C@H](N=CN1C)C(=O)O InChI=1S/C13H16BrN3O4/c1-13(4-10(11(18)19)16-7-17(13)2)6-21-12(20)9-3-8(14)5-15-9/h3,5,7,10,15H,4,6H2,1-2H3,(H,18,19)/t10-,13-/m0/s1 (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-1,6-dimethyl-4,5-dihydropyrimidine-4-carboxylic acid 357.03 101136769 BXGC0014146 n.a C21H32O5 SJKRRZPXYGTAGA-KBAFEORJSA-N CO[C@H](C1=CCOC1=O)C[C@@H]1C(=C)CC[C@@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O InChI=1S/C21H32O5/c1-13-5-6-17-20(2,9-7-18(23)21(17,3)12-22)15(13)11-16(25-4)14-8-10-26-19(14)24/h8,15-18,22-23H,1,5-7,9-12H2,2-4H3/t15-,16+,17-,18-,20+,21+/m1/s1 364.22 BXGC0014147 n.a C27H40O5 OTVKODSLMTVIMI-YYOGYJHTSA-N OC[C@]1(C)CC[C@@]2(O1)O[C@H]1[C@@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@H]1C(=O)C2)(C)CC[C@@H](C3)O)C InChI=1S/C27H40O5/c1-15-22-21(31-27(15)10-9-24(2,14-28)32-27)12-19-18-6-5-16-11-17(29)7-8-25(16,3)23(18)20(30)13-26(19,22)4/h5,15,17-19,21-23,28-29H,6-14H2,1-4H3/t15-,17-,18-,19+,21+,22+,23+,24-,25-,26-,27-/m0/s1 444.29 BXGC0014148 Hydnocarpin D C25H20O9 ZYWKQKQEAVWKHD-ILBGXUMGSA-N OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)32-18-5-3-12(6-21(18)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)33-19/h2-10,23,25-29H,11H2,1H3/t23-,25-/m1/s1 5,7-dihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one 464.11 11431204 CHEMBL89401 BXGC0014149 n.a C30H46O2 UIKNKYMMENGHMR-XBTLXHJMSA-N CC(c1cc2CC[C@@H]3[C@](c2cc1O[C@H]1C[C@H]2C([C@]1(C)[C@@H](C2)O)(C)C)(C)CCCC3(C)C)C InChI=1S/C30H46O2/c1-18(2)21-14-19-10-11-24-27(3,4)12-9-13-29(24,7)22(19)17-23(21)32-26-16-20-15-25(31)30(26,8)28(20,5)6/h14,17-18,20,24-26,31H,9-13,15-16H2,1-8H3/t20-,24-,25+,26-,29+,30+/m0/s1 (1S,3S,4R,5R)-3-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-4,7,7-trimethylbicyclo[2.2.1]heptan-5-ol 438.35 11553935 BXGC0014150 tripterygone C29H42O4 GWXSHQWMMUKHDX-UHFFFAOYSA-N O=C1C=C2C3CCC4(C(C3CCC2(C(=C1O)C)C)(C)CCC1(C4CC(C)(CC1)C(=O)O)C)C InChI=1S/C29H42O4/c1-17-23(31)21(30)15-20-18-7-10-29(6)22-16-26(3,24(32)33)12-11-25(22,2)13-14-28(29,5)19(18)8-9-27(17,20)4/h15,18-19,22,31H,7-14,16H2,1-6H3,(H,32,33) 10-hydroxy-2,4a,6a,8a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,6a,6b,7,8,13,14,14b-dodecahydropicene-2-carboxylic acid 454.31 197388 BXGC0014151 (+)-1,5-Epoxy-nor-ketoguaia-11-ene C14H20O2 PVZOTDQMEIOVQO-UHFFFAOYSA-N CC(=C)C1CCC(=O)C23C(C1)(O2)C(C)CC3 InChI=1S/C14H20O2/c1-9(2)11-4-5-12(15)13-7-6-10(3)14(13,8-11)16-13/h10-11H,1,4-8H2,2-3H3 220.15 5317152 BXGC0014152 n.a C21H36O3 QKIXPDCJWBLNDB-NXWJKSKQSA-N COC(=O)C[C@@H](CC[C@H]1[C@](C)(O)C=C[C@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C21H36O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h10,13,15-17,23H,7-9,11-12,14H2,1-6H3/t15-,16-,17-,20+,21-/m1/s1 336.27 BXGC0014153 D-Fucose C6H12O5 PNNNRSAQSRJVSB-DPYQTVNSSA-N O=C[C@@H]([C@H]([C@H]([C@H](O)C)O)O)O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1 (2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal 164.07 94270 CHEMBL3343362 BXGC0014154 scyllitol C6H12O6 CDAISMWEOUEBRE-UHFFFAOYSA-N OC1C(O)C(O)C(C(C1O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H cyclohexane-1,2,3,4,5,6-hexol 180.06 892 BXGC0014155 Geniposide C17H24O10 KXEWLJDTPOIUSH-AURGCDHCSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)CO)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c18-3-7-1-2-8-9(10(21)4-19)6-25-16(12(7)8)27-17-15(24)14(23)13(22)11(5-20)26-17/h1,6,8,11-20,22-24H,2-5H2/t8-,11-,12-,13-,14+,15-,16+,17?/m1/s1 1-[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]-2-hydroxyethanone 388.14 45358128 BXGC0014156 Cladocalol C30H48O3 PVFLFWDDTSZLLR-KHSPZFQYSA-N O=CO[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H48O3/c1-19-10-15-30(33-18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30+/m1/s1 [(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl] formate 456.36 21580511 BXGC0014157 methyl (4Z,8E)-trideca-4,8,12-trienoate C14H22O2 CBXFSJPKRGHKGL-WFKFFMJQSA-N C=CCC/C=C/CC/C=C\CCC(=O)OC InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/b7-6+,11-10- methyl (4Z,8E)-trideca-4,8,12-trienoate 222.16 5322113 BXGC0014158 Kusunol C15H26O YEDSHUOBTRDKLW-YWBBTBBSSA-N C[C@H]1CCC=C2C1[C@H](C)C(CC2)C(O)(C)C InChI=1S/C15H26O/c1-10-6-5-7-12-8-9-13(15(3,4)16)11(2)14(10)12/h7,10-11,13-14,16H,5-6,8-9H2,1-4H3/t10-,11+,13?,14?/m0/s1 2-[(1S,8S)-1,8-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl]propan-2-ol 222.2 5318906 BXGC0014159 n.a C94H148O43 SPFLAGMYUISNQO-YVSQCEKWSA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)O[C@H]1[C@H](OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CCC(C[C@H]4C4=CC[C@@H]5[C@]([C@@]4(C[C@@H]3O)C)(C)CC[C@@H]3[C@@]5(C)CC[C@@H](C3(C)C)O[C@H]3O[C@@H](CO[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4OC[C@@H] InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)132-75-72(131-77(116)43(33-95)20-18-26-90(11,119)16-2)56(101)41(4)126-84(75)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96 1964.94 BXGC0014160 Lathyrol C20H30O4 SDBITTRHSROXCY-XESRLCDHSA-N C=C1CC[C@H]2[C@@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]([C@H]1O)[C@@H](O)[C@H](C2)C)O)\C InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14-,15-,16-,17-,20+/m0/s1 334.21 24721223 BXGC0014161 (Z)-Sesquilavandulol C15H26O JTSPVWIYQLSMER-ZROIWOOFSA-N OCC(C(=C)C)C/C=C(\CCC=C(C)C)/C InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9- (4Z)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dien-1-ol 222.2 5352147 BXGC0014162 2,4,6,10-Dodecatetraenal, 3,7,11-trimethyl- C15H22O XXDVGEYVTWJVBB-UHFFFAOYSA-N O=CC=C(C=CC=C(CCC=C(C)C)C)C InChI=1S/C15H22O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6-7,9-12H,5,8H2,1-4H3 3,7,11-trimethyldodeca-2,4,6,10-tetraenal 218.17 549769 BXGC0014163 aquiledine C20H20N2O5 NBILMSHCIXKQRW-CVRLYYSRSA-N OC1=NCCCC(N1)c1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccccc1 InChI=1S/C20H20N2O5/c23-13-10-16-18(14(24)9-15(27-16)11-5-2-1-3-6-11)19(25)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,10,12,15,23,25H,4,7-9H2,(H2,21,22,26)/t12?,15-/m0/s1 4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-1,3-diazepan-2-one 368.14 10546979 BXGC0014164 9-fluorenone C13H8O YLQWCDOCJODRMT-UHFFFAOYSA-N O=C1c2ccccc2c2c1cccc2 InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H fluoren-9-one 180.06 10241 50303915 CHEMBL571655 BXGC0014165 ceriopsin F C21H32O4 TYSAUBJSWFSOCQ-NHUPTLIOSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@]2(C1)[C@](C3)(O)CO2)C InChI=1S/C21H32O4/c1-17-7-4-8-18(2,16(22)24-3)14(17)5-9-19-11-20(23)13-25-21(20,12-19)10-6-15(17)19/h14-15,23H,4-13H2,1-3H3/t14-,15-,17+,18+,19+,20+,21-/m0/s1 348.23 5315791 BXGC0014166 Rel-Solamin C35H64O5 RBSBTRALZZSVBA-OTUMHNDOSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1 (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 564.48 11813755 CHEMBL320753 BXGC0014167 n.a C42H68O13 LEQCLUFJRGKLOA-WHGMAZNNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@]2([C@@H]3CC=C3[C@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24-,25-,26 780.47 BXGC0014168 N-Methyltetrahydroharmol C14H18N2 AOHJIOAWGLUAQU-UHFFFAOYSA-N CN1CCc2c(C1C)[nH]c1c2cccc1C InChI=1S/C14H18N2/c1-9-5-4-6-11-12-7-8-16(3)10(2)14(12)15-13(9)11/h4-6,10,15H,7-8H2,1-3H3 1,2,8-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole 214.15 5319783 BXGC0014169 n.a C56H42O12 WZKKRZSJTLGPHH-DAMAJDEGSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,5 906.27 BXGC0014170 p-Cymene-2,3-diol6,6'-dimer C19H24O4 FFNJJDOZGFQMOU-UHFFFAOYSA-N CC(c1ccc(c(c1O)O)Cc1ccc(c(c1O)O)C(C)C)C InChI=1S/C19H24O4/c1-10(2)14-7-5-12(16(20)18(14)22)9-13-6-8-15(11(3)4)19(23)17(13)21/h5-8,10-11,20-23H,9H2,1-4H3 3-[(2,3-dihydroxy-4-propan-2-ylphenyl)methyl]-6-propan-2-ylbenzene-1,2-diol 316.17 102510329 BXGC0014171 Lupulone B C25H34O4 MJXCRNGPAMBYDU-UHFFFAOYSA-N CC(=CCC1=C2OC(C)(C)C=CC2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C InChI=1S/C25H34O4/c1-15(2)9-10-18-21(27)19(20(26)17(5)6)22(28)25(12-11-16(3)4)14-13-24(7,8)29-23(18)25/h9,11,13-14,17,27H,10,12H2,1-8H3 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one 398.25 11258041 CHEMBL479882 BXGC0014172 yibeissine C27H41NO4 NURPXYQPDMVKOY-RUKZUWONSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2[C@@H](O)C2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)NC[C@H](C1)C)C InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3/t13-,15+,16-,17-,18-,19+,21+,23+,24-,25-,26-,27-/m0/s1 (3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one 443.3 3083381 BXGC0014173 petasin C20H28O3 ISTBXSFGFOYLTM-NZEDGPFZSA-N C/C=C(\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C)/C InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1 [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate 316.2 5281526 CHEMBL3291073 BXGC0014174 n.a C22H32O4 WLUUXQOJNUDCBK-QLEMLULZSA-N CCO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C InChI=1S/C22H32O4/c1-7-26-13-11-14-21(4,5)9-8-10-22(14,6)17-16(13)18(23)15(12(2)3)19(24)20(17)25/h12-14,24H,7-11H2,1-6H3/t13-,14+,22+/m1/s1 360.23 CHEMBL1813343 BXGC0014175 n.a C31H41NO11 MOHYERMMHWPATD-IHKPJRAESA-N CN(CCc1ccc(cc1)O[C@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C31H41NO11/c1-18-29(26(36)28(38)30(40-18)41-21-12-9-20(10-13-21)15-16-32(2)3)43-31-27(37)25(35)24(34)22(42-31)17-39-23(33)14-11-19-7-5-4-6-8-19/h4-14,18,22,24-31,34-38H,15-17H2,1-3H3/b14-11+/t18-,22-,24-,25-,26+,27+,28+,29-,30-,31-/m1/s1 603.27 BXGC0014176 cyclobutanol C4H8O KTHXBEHDVMTNOH-UHFFFAOYSA-N OC1CCC1 InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2 cyclobutanol 72.06 76218 CHEMBL449234 BXGC0014177 n.a C23H37NO KZDQCMANBVVZQK-AAYQGVKESA-N CN([C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@H](OC2)C)C1)C)C InChI=1S/C23H37NO/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25-15/h5,15,17-21H,6-14H2,1-4H3/t15-,17-,18-,19-,20+,21+,22+,23+/m1/s1 343.29 BXGC0014178 Licorice glycoside D2 C35H36O15 KDXWZGOCBQGWEB-QZWSAEFYSA-N OCC1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)C([C@H]([C@@H]1O)O)O[C@@H]1OCC([C@@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27?,29+,30-,31?,32+,33+,3 [(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 696.21 42607808 BXGC0014179 n.a C23H24O11 PAPHRQZMDUSBBD-MZXGMOTRSA-N O=C(OC[C@H]1O[C@H]2OC[C@H](O[C@@H]2[C@H]([C@@H]1O)O)c1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C23H24O11/c24-13-4-1-11(7-15(13)26)2-6-19(28)31-10-18-20(29)21(30)22-23(34-18)32-9-17(33-22)12-3-5-14(25)16(27)8-12/h1-8,17-18,20-27,29-30H,9-10H2/t17-,18+,20+,21-,22+,23+/m0/s1 476.13 BXGC0014180 20,21-epoxy-resibufogenin C24H32O5 JZDMFDWKCWMAMI-FVRXVPJRSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2[C@]12C=CC(=O)O[C@@H]2O1)C)C InChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3/t13-,14+,15+,16-,17+,18-,20-,21+,22-,23+,24-/m1/s1 400.22 10453620 CHEMBL485810 BXGC0014181 Shikonofuran C C21H26O5 RQSVDMLEQSPRMK-UHFFFAOYSA-N CC(CC(=O)OC(c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C InChI=1S/C21H26O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,10-12,14,19,22-23H,8-9H2,1-4H3 [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbutanoate 358.18 5321288 50363752 CHEMBL1946217 BXGC0014182 n.a C54H77N7O17S DZGWKZQZDPEAAS-KDCNAGLISA-N CC[C@@H]([C@@H]1N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@H](CC)C)N2[C@H](O)CC[C@@H](C2=O)N=C([C@@H](N=C([C@H]([C@H](OC1=O)C)N=C([C@H](N=C([C@@H](COS(=O)(=O)O)OC)O)CCc1ccc(cc1)O)O)O)C[C@@H]1CC[C@H](C=C1)O)O)C InChI=1S/C54H77N7O17S/c1-8-30(3)44-54(72)78-32(5)45(59-47(65)38(24-19-33-15-20-36(62)21-16-33)55-50(68)42(76-7)29-77-79(73,74)75)51(69)57-40(27-35-17-22-37(63)23-18-35)48(66)56-39-25-26-43(64)61(52(39)70)46(31(4)9-2)53(71)60(6)41(49(67)58-44)28-34-13-11-1 1127.51 BXGC0014183 Cuneataside E C24H40O11 OVWDRYCZWVUZQT-PUQDOQKCSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)CCC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H40O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h14,16-22,25,27-31H,5-11H2,1-4H3/t14-,16-,17-,18+,19-,20+,21-,22-,24-/m1/s1 4-[(4R)-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one 504.26 11706085 BXGC0014184 Neovibsanin H C25H36O5 DOUGJCUAIIVOOP-XFTRUYOKSA-N CC(=CCC[C@@]1(C)C[C@H](O)C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)C InChI=1S/C25H36O5/c1-16(2)8-7-10-25(6)14-21(27)19-15-30-22(13-18(5)26)24(19)20(25)9-11-29-23(28)12-17(3)4/h8-9,11-12,20-22,27H,7,10,13-15H2,1-6H3/b11-9+/t20-,21-,22-,25-/m0/s1 [(E)-2-[(3S,4R,5S,7S)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate 416.26 10645581 BXGC0014185 n.a C22H26O8 AYCWAZBZIGHZRC-LYDRAKHJSA-N OC[C@H]1[C@@H](OC[C@H]1[C@@H](c1ccc2c(c1)OCO2)O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C22H26O8/c1-25-18-7-13(8-19(26-2)22(18)27-3)21-14(9-23)15(10-28-21)20(24)12-4-5-16-17(6-12)30-11-29-16/h4-8,14-15,20-21,23-24H,9-11H2,1-3H3/t14-,15-,20-,21+/m1/s1 418.16 BXGC0014186 4-(4-Hydroxy-Benzyl)-3-[2-(3-Hydroxy-Phenyl)-Ethyl]-5-Methoxy-Phenol C22H22O4 GSRRYHALFWAEMW-UHFFFAOYSA-N COc1cc(O)cc(c1Cc1ccc(cc1)O)CCc1cccc(c1)O InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3 3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol 350.15 11187204 CHEMBL182906 BXGC0014187 Vomifoliol 9-(6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside) C24H38O12 WGPMCTNBJPAHNW-QZYKCYMZSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3/b6-5+/t13-,15-,16-,17+,18-,19+,20-,21-,23-,24-/m1/s1 (4S)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 518.24 15747356 BXGC0014188 Casimiroedin C21H27N3O6 CSFQQZOIHVWGMN-BQYQJAHWSA-N OCC1OC(n2cnc(c2)CCN(C(=O)/C=C/c2ccccc2)C)C(C(C1O)O)O InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+ (E)-N-methyl-3-phenyl-N-[2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide 417.19 5382459 BXGC0014189 Beilschmin D C22H22O8 CVGWCATWCAZNFN-YMIXRQRSSA-N COc1cc(cc2c1OCO2)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H22O8/c1-11-18(12-5-14(23-3)19-16(6-12)25-9-27-19)29-22(21(11,2)30-22)13-7-15(24-4)20-17(8-13)26-10-28-20/h5-8,11,18H,9-10H2,1-4H3/t11-,18+,21+,22+/m1/s1 4-methoxy-6-[(1S,3S,4R,5S)-1-(7-methoxy-1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole 414.13 71455792 CHEMBL2204390 BXGC0014190 bisandrographolide C40H56O8 WQHWOZANSOUSAY-LZBAHHAZSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CC(OC1=O)C(C1=CCOC1=O)C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O)C InChI=1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3/b10-9+/t27?,28-,29-,30?, 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1 664.4 12000062 BXGC0014191 Bruceine G C20H26O8 BTMQZYLHKCMAJQ-YULOTTGWSA-N O=C1C=C(C)[C@H]2[C@@](C1)(C)[C@H]1[C@@H](O)[C@H](O)C3([C@@H]4[C@@]1([C@@H]([C@@H]2O)OC(=O)[C@@H]4O)CO3)C InChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+,16-,18+,19?,20-/m1/s1 394.16 6324853 BXGC0014192 n.a C15H26O FCSRUSQUAVXUKK-IPYPFGDCSA-N CC1=CCC[C@@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m1/s1 2-[(2R,4aS,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol 222.2 118976561 BXGC0014193 TEUGIN C20H22O7 JKNRUJAHBRZVTP-VFVLLFFMSA-N O[C@@H]1C=C2C(=O)OC[C@]32[C@H](C1)[C@@]1(C[C@H](OC1=O)c1ccoc1)[C@@H](C[C@H]3O)C InChI=1S/C20H22O7/c1-10-4-16(22)20-9-26-17(23)13(20)5-12(21)6-15(20)19(10)7-14(27-18(19)24)11-2-3-25-8-11/h2-3,5,8,10,12,14-16,21-22H,4,6-7,9H2,1H3/t10-,12-,14+,15-,16-,19-,20+/m1/s1 (5S,5'S,6aS,7R,8R,10R,10aR)-5'-(furan-3-yl)-5,10-dihydroxy-8-methylspiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione 374.14 76312390 CHEMBL2269674 BXGC0014194 Occidentalol II C32H30O10 NYURKVQAEBXAOF-UHFFFAOYSA-N COc1cc(O)c2c(c1)c(c1c3CC(C)(O)CC(=O)c3c(c3c1cc(OC)cc3O)O)c1c(c2O)C(=O)CC(C1)(C)O InChI=1S/C32H30O10/c1-31(39)9-17-23(15-5-13(41-3)7-19(33)25(15)29(37)27(17)21(35)11-31)24-16-6-14(42-4)8-20(34)26(16)30(38)28-18(24)10-32(2,40)12-22(28)36/h5-8,33-34,37-40H,9-12H2,1-4H3 3,8,9-trihydroxy-6-methoxy-3-methyl-10-(2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-2,4-dihydroanthracen-1-one 574.18 14285099 BXGC0014195 p-hydroxybenzyl ether C14H14O3 OCOMKVVSXFCESC-UHFFFAOYSA-N Oc1ccc(cc1)COCc1ccc(cc1)O InChI=1S/C14H14O3/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2 4-[(4-hydroxyphenyl)methoxymethyl]phenol 230.09 5315477 BXGC0014196 12-Hydroxyabietic acid C20H30O3 DYNISIGUMYFVJW-OCBLOMHFSA-N CC(C1=CC2=CC[C@@H]3[C@]([C@H]2C[C@@H]1O)(C)CCC[C@@]3(C)C(=O)O)C InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16-,17+,19+,20+/m0/s1 (1R,4aR,4bR,6S,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 318.22 52325853 BXGC0014197 julibroside J30 C87H139NO43 PRLGCDTYTVIQAT-FKRQKOGFSA-N OC[C@H]1O[C@@H](OC(=O)C23C[C@H](OC(=O)/C(=C\CCC(O[C@H]4OC[C@@H]([C@H]([C@@H]4O)O)O)(C=C)C)/CO)C(CC3C3=CCC4C([C@@]3(C[C@H]2O)C)(C)CCC2C4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)O)O)[C@H]([C@@ InChI=1S/C87H139NO43/c1-13-83(9,131-74-63(109)53(99)40(95)31-116-74)20-14-15-36(26-89)71(113)124-49-25-87(80(114)130-79-70(61(107)55(101)42(28-91)122-79)129-77-66(112)68(127-76-65(111)59(105)54(100)41(27-90)120-76)67(34(3)119-77)126-75-64(110)56(102)43(29 [(2S,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5R,6aS, 1885.87 44411377 CHEMBL376692 BXGC0014198 chebulagic acid C41H30O27 HGJXAVROWQLCTP-LLGRBVSMSA-N OC(=O)CC1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5C1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30- 954.1 100988942 BXGC0014199 n.a C52H88O21 FGIYMEBIKKBKCN-OJAJGVIGSA-N OC[C@H]1O[C@H](OC[C@@]([C@H]2CC[C@]3([C@@H]2CC[C@H]2[C@]3(C)CC[C@H]3[C@]2(CO)CC[C@H](C3(C)C)O[C@H]2OC[C@H]([C@H]([C@@H]2O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H88O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h 1048.58 BXGC0014200 akagerine C20H24N2O2 LGSDYQBPJKYJCT-YTLNUPAMSA-N C/C=C(\[C@H]1C[C@H](O)n2c3[C@H](C1)N(C)CCc3c1c2cccc1)/C=O InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18+,19+/m1/s1 324.18 643662 CHEMBL518370 BXGC0014201 n.a C15H22O ONCLDGVLVUPPIN-BHPKHCPMSA-N O=C[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C InChI=1S/C15H22O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h9,11-13H,1,4-8H2,2-3H3/t11-,12-,13-,15+/m1/s1 218.17 14475468 BXGC0014202 n.a C17H15NO3 CKIYSMRPIBQTHQ-CVEARBPZSA-N O[C@H]1c2ccccc2c2c3[C@H]1NCCc3cc1c2OCO1 InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16+/m1/s1 281.11 BXGC0014203 n.a C20H24O6 TYUXEIYWRBFXFZ-RTRCTDTCSA-N CC(=C)[C@@H]1[C@@H]2OC(=O)C(=C2)CC[C@H]([C@@H](C(=O)/C(=C(\C1=O)/O)/C)O)C(=C)C InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(26-20(12)25)15(10(3)4)19(24)17(22)11(5)16(21)18(13)23/h8,13-15,18,22-23H,1,3,6-7H2,2,4-5H3/b17-11+/t13-,14+,15+,18-/m0/s1 (1R,2R,4E,7S,8S)-4,7-dihydroxy-5-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[9.2.1]tetradeca-4,11(14)-diene-3,6,12-trione 360.16 12000325 BXGC0014204 Jujubasaponin IV C48H78O18 WBZFXTIEMCPGMN-XDENVQNZSA-N OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)[C@@H](O2)CC=C(C)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10- 942.52 101635352 BXGC0014205 (R)-2-METHYLBUTANOL C5H12O QPRQEDXDYOZYLA-RXMQYKEDSA-N CC[C@H](CO)C InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1 (2R)-2-methylbutan-1-ol 88.09 637572 BXGC0014206 (+)-Secoisolariciresinoldiglucoside C32H46O16 SBVBJPHMDABKJV-NNSPVXBOSA-N OC[C@H]1O[C@@H](OC[C@H]([C@H](Cc2ccc(c(c2)OC)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32 (2R,3R,4S,5S,6R)-2-[(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 686.28 72189390 CHEMBL2391148 BXGC0014207 n.a C75H80O42 MEMJTKABVOIASN-LPJWICATSA-O OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H]([C@H]([C@@H]2OC(=O)C=Cc2ccc(cc2)O)O)Oc2cc3c(cc(cc3[o+]c2c2cc(O[C@H]3O[C@@H](COC(=O)C=Cc4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]3O)O)O)c(c(c2)O[C@H]2O[C@@H](COC(=O)C=Cc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]2O[C@@ InChI=1S/C75H80O42/c1-28-68(117-74-66(101)59(94)55(90)45(24-76)112-74)70(116-52(87)15-6-29-2-9-33(77)10-3-29)67(102)75(106-28)111-44-22-35-40(20-34(78)21-41(35)108-71-63(98)60(95)58(93)48(113-71)27-105-53(88)23-49(83)84)107-69(44)32-18-42(109-72-64(99)61( 1654.43 BXGC0014208 n.a C15H18O8 IHMJMBPCCMPFDW-XMFQKSOQSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1Oc1ccc(cc1)/C=C\C(=O)O)O)O InChI=1S/C15H18O8/c16-7-10-14(12(19)13(20)15(21)23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13-,14-,15-/m1/s1 326.1 BXGC0014209 gardnerilin A C35H66O8 WXGBJURRRZPBDS-MOZMCZEASA-N CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-16-13-12-14-18-29(36)19-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29?,30+,31?,32?,33?,34?/m0/s1 (2S)-4-[(2R)-2,6,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one 614.48 10508035 BXGC0014210 Oscillatoxin D C31H42O8 RYBYHPJXPIRVFK-QURPRUPMSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]2(C=C[C@H]1C)[C@H](C(=O)OC1COC(=O)C1)C(=O)[C@@H](CC2(C)C)C)C InChI=1S/C31H42O8/c1-18(10-11-24(36-6)21-8-7-9-22(32)14-21)28-19(2)12-13-31(39-28)26(27(34)20(3)16-30(31,4)5)29(35)38-23-15-25(33)37-17-23/h7-9,12-14,18-20,23-24,26,28,32H,10-11,15-17H2,1-6H3/t18-,19+,20+,23?,24-,26-,28+,31-/m0/s1 (5-oxooxolan-3-yl) (2R,3R,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate 542.29 185388 BXGC0014211 Bruceine F C20H28O10 JYTPGFZCXMNCDX-KIMQNEDBSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)[C@@H](O)C=C2C InChI=1S/C20H28O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8-15,21-26,28H,4-6H2,1-2H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20-/m0/s1 428.17 5315511 BXGC0014212 Dictamnoside E C18H30O8 AHBFIAOFVNMQGM-RGLDJICNSA-N OC[C@H]1O[C@@H](O[C@@]2(C)C[C@@H]([C@@H]3[C@@H]2C=CCC[C@@]3(C)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H30O8/c1-17(24)6-4-3-5-9-12(17)10(20)7-18(9,2)26-16-15(23)14(22)13(21)11(8-19)25-16/h3,5,9-16,19-24H,4,6-8H2,1-2H3/t9-,10-,11+,12-,13+,14-,15+,16-,17+,18-/m0/s1 (2S,3R,4S,5S,6R)-2-[[(1S,3S,3aS,4R,8aS)-3,4-dihydroxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 374.19 101938836 BXGC0014213 n.a C10H16O6 LVAWHTOAFSCIIW-QTVATMICSA-N CO[C@H]1OC2OC[C@]3(C2C(C1)[C@H](O)C3O)O InChI=1S/C10H16O6/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(12)7(4)11/h4-9,11-13H,2-3H2,1H3/t4?,5-,6?,7-,8?,9?,10+/m0/s1 232.09 5318705 BXGC0014214 n.a C27H28O11 RCKCYCDBDYUIGM-OSEMDHOGSA-N OC[C@@H]1O[C@H](Oc2ccccc2COC(=O)[C@@]2(O)C=CCCC2=O)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1ccccc1 InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27+/m0/s1 528.16 BXGC0014215 Ajugacumbin F C25H38O7 MIOANCGOVTTWSH-DONKYKGPSA-N C/C=C(/C(=O)OC[C@@]12[C@@H](O)C[C@H]([C@]([C@H]1CCC[C@]2(O)CO)(C)CCC1=CC(=O)OC1)C)\C InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1 [(4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate 450.26 6442776 CHEMBL1813862 BXGC0014216 dryocrassin C43H48O16 PRVKSKWNDSLRBY-UHFFFAOYSA-N CCCC(=O)c1c(O)c(Cc2c(O)c(CC3=C(O)C(C(=O)C(=C3O)C(=O)C)(C)C)c(c(c2O)C(=O)CCC)O)c(c(c1O)CC1=C(O)C(C(=O)C(=C1O)C(=O)C)(C)C)O InChI=1S/C43H48O16/c1-9-11-24(46)28-32(50)18(30(48)20(34(28)52)14-22-36(54)26(16(3)44)40(58)42(5,6)38(22)56)13-19-31(49)21(35(53)29(33(19)51)25(47)12-10-2)15-23-37(55)27(17(4)45)41(59)43(7,8)39(23)57/h48-57H,9-15H2,1-8H3 2-acetyl-4-[[3-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one 820.29 3082025 BXGC0014217 n.a C46H70O19 NJYMBNNUUWUAIK-BLKMTCTNSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(O)c1ccoc1C InChI=1S/C46H70O19/c1-20-26(11-13-57-20)46(54)12-10-27-25(43(46)53)9-8-24-14-30(29(49)18-45(24,27)5)61-35-16-31(55-6)41(22(3)59-35)64-34-15-28(48)40(21(2)58-34)63-36-17-32(56-7)42(23(4)60-36)65-44-39(52)38(51)37(50)33(19-47)62-44/h8,11,13,21-23,25,27-42,4 (2S,4aS,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b 926.45 25232201 BXGC0014218 Seco-isolariciresinol C28H34O10 APTNLHJOYOLQJB-ZEQRLZLVSA-N COc1cc(ccc1OC(=O)C)C[C@H]([C@@H](Cc1ccc(c(c1)OC)OC(=O)C)COC(=O)C)COC(=O)C InChI=1S/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24-/m0/s1 [(2R,3R)-4-acetyloxy-2,3-bis[(4-acetyloxy-3-methoxyphenyl)methyl]butyl] acetate 530.22 14521049 BXGC0014219 n.a C25H22O6 GJNRUFQOJBJTQZ-UHFFFAOYSA-N COc1cc2cc3COC(=O)c3c(c2cc1OCC=C(C)C)c1ccc2c(c1)OCO2 InChI=1S/C25H22O6/c1-14(2)6-7-28-22-11-18-16(10-20(22)27-3)8-17-12-29-25(26)24(17)23(18)15-4-5-19-21(9-15)31-13-30-19/h4-6,8-11H,7,12-13H2,1-3H3 418.14 BXGC0014220 3-Chloro-4-hydroxy-7-isobutenyl-1H-azepine-2,5-dione C10H10ClNO3 ZLRVCUJSJZWTEK-UHFFFAOYSA-N CC(=Cc1cc(=O)c(c(c(=O)[nH]1)Cl)O)C InChI=1S/C10H10ClNO3/c1-5(2)3-6-4-7(13)9(14)8(11)10(15)12-6/h3-4H,1-2H3,(H,12,15)(H,13,14) 3-chloro-4-hydroxy-7-(2-methylprop-1-enyl)-1H-azepine-2,5-dione 227.03 54749585 BXGC0014221 physalin F C28H30O10 VSLWNSSUMFSGFF-KPUAKRLCSA-N O=C1O[C@@H]2C[C@@]3([C@@H]1CO[C@]14C(=O)[C@H]3[C@@]3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4C[C@H]3O[C@]43[C@]2(C)C(=O)C=CC4)O1)C InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14+,16+,17+,18+,22+,23-,24-,25-,26+,27-,28-/m0/s1 526.18 101528280 BXGC0014222 Protostemodiol C23H33NO7 OYRUSEHZRBXHJH-SXKCXTSXSA-N COC1=C(C)C(=O)O/C/1=C(/[C@H]([C@H]1[C@@H](O)CCCN2[C@H]1CC[C@H]2[C@@H]1C[C@@H](C(=O)O1)C)C)\O InChI=1S/C23H33NO7/c1-11-10-17(30-22(11)27)14-7-8-15-18(16(25)6-5-9-24(14)15)12(2)19(26)21-20(29-4)13(3)23(28)31-21/h11-12,14-18,25-26H,5-10H2,1-4H3/b21-19-/t11-,12-,14-,15-,16-,17-,18+/m0/s1 (5Z)-5-[(2S)-2-[(3S,8S,9R,9aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-1-hydroxypropylidene]-4-methoxy-3-methylfuran-2-one 435.23 CHEMBL404867 BXGC0014223 n.a C17H16O5 KJFNNCGVGSDNRR-FPLPWBNLSA-N COc1ccc(cc1)C(=O)/C=C\c1c(O)cc(cc1OC)O InChI=1S/C17H16O5/c1-21-13-5-3-11(4-6-13)15(19)8-7-14-16(20)9-12(18)10-17(14)22-2/h3-10,18,20H,1-2H3/b8-7- 300.1 BXGC0014224 torvoside J C39H64O13 DRLHUZGVDNWMNU-BJSGYNGZSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)OCC(C[C@@H]2O)C)C)C InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16?,17-,18-,19+,20-,21+,22-,23-,24+, 740.43 101371875 BXGC0014225 Cyclolaudenyl acetate C33H54O2 XANCISIMFMVUPX-RMWOAMKBSA-N CC(=O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H](C(=C)C)C)C)C InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h22-23,25-28H,1,10-20H2,2-9H3/t22-,23+,25+,26-,27-,28-,30+,31-,32+,33-/m0/s1 482.41 14312790 BXGC0014226 Lauroside E C19H32O8 ZZFQYZCZBBRLTI-YSJZTRIVSA-N OC[C@H]1O[C@@H](O[C@H](CC[C@H]2C(=CC(=O)CC2(C)C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13-,14+,15+,16-,17+,18+/m0/s1 (4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 388.21 101367898 BXGC0014227 Alkannin-beta-hydroxyisovalerate C21H24O7 MXANJRGHSFELEJ-UHFFFAOYSA-N O=C(CC(O)(C)C)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3 [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate 388.15 100203 BXGC0014228 Kompasinol A C25H24O8 WVOKVBOSAJHZDQ-VHQADYEJSA-N COc1cc(cc(c1O)OC)[C@H]1[C@@H]2CO[C@H]([C@@H]2c2c1c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C25H24O8/c1-31-19-6-12(7-20(32-2)24(19)30)21-15-10-33-25(11-3-4-16(27)17(28)5-11)22(15)14-8-13(26)9-18(29)23(14)21/h3-9,15,21-22,25-30H,10H2,1-2H3/t15-,21-,22+,25-/m0/s1 (1R,3aS,4R,8bS)-1-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-5,7-diol 452.15 102505446 BXGC0014229 10-hydroxyaloin B C21H22O10 WRQPROLXESIJKE-YHFJPUIQSA-N OCc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2/t13-,16-,18+,19-,20-,21+/m1/s1 (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one 434.12 14889737 BXGC0014230 hyrcanoside C34H48O14 HFXNSSUZFCOFIY-HZEDZGHQSA-N OC[C@H]1OC(O[C@H]2COC([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3/t18-,19+,20-,21+,22+,23-,25+,26 (3S,8R,9S,10S,13R,14S,17R)-3-[(3R,4R,5S)-3,4-dihydroxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbald 680.3 56840951 BXGC0014231 Isoquercitin 2''-O-Gallate C28H24O16 PXGWEUQZDRUMRE-KQOASZHBSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21-,23+,26-,28+/m1/s1 [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 616.11 5480249 50004200 CHEMBL459260 BXGC0014232 isodurene C10H14 BFIMMTCNYPIMRN-UHFFFAOYSA-N Cc1cc(C)c(c(c1)C)C InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3 1,2,3,5-tetramethylbenzene 134.11 10695 CHEMBL1797133 BXGC0014233 Protosappanin C C16H14O6 QNHPMVBTMIUVRU-INIZCTEOSA-N O=C[C@]1(O)COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O InChI=1S/C16H14O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,7,18-21H,6,8H2/t16-/m0/s1 302.08 13846692 BXGC0014234 n.a C44H32O22 OLBCNYLXXLYHAI-UOVMKRMJSA-N Oc1cc(O)c2c(c1)O[C@H]1[C@@H]([C@H]2c2c(O)cc(c3c2O[C@@H]([C@@H](C3)OC(=O)c2cc(Oc3c1cc(O)c(c3O)O)c(O)c(c2)O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41 912.14 BXGC0014235 Schizandrin C24H30Br2O7 KMTKKULOWMDTND-BUBHHJDNSA-N COc1c(OC)c2c3c(C[C@@H]([C@@](Cc2c(c1OC)Br)(C)O)C)c(Br)c(c(c3OC)OC)OC InChI=1S/C24H30Br2O7/c1-11-9-12-14(18(28-3)22(32-7)20(30-5)16(12)25)15-13(10-24(11,2)27)17(26)21(31-6)23(33-8)19(15)29-4/h11,27H,9-10H2,1-8H3/t11-,24-/m0/s1 588.04 3001666 CHEMBL3237309 BXGC0014236 Spiromentin c C24H18O8 RJOYVERLYHMZBT-PXAZEXFGSA-N O[C@H]1C=CC2(O[C@@H]1C)OC1=C(c3ccc(cc3)O)C(=O)C(=O)C(=C1O2)c1ccc(cc1)O InChI=1S/C24H18O8/c1-12-17(27)10-11-24(30-12)31-22-18(13-2-6-15(25)7-3-13)20(28)21(29)19(23(22)32-24)14-4-8-16(26)9-5-14/h2-12,17,25-27H,1H3/t12-,17+/m1/s1 (2'R,3'S)-3'-hydroxy-4,7-bis(4-hydroxyphenyl)-2'-methylspiro[1,3-benzodioxole-2,6'-2,3-dihydropyran]-5,6-dione 434.1 14426701 BXGC0014237 Cynanoside B C47H72O20 QYGUTIVIPHVESJ-MRNMPRJQSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@H]([C@@H]([C@]2(C[C@H]1O)C)CCC(=O)c1ccoc1C)C(=O)O InChI=1S/C47H72O20/c1-21-26(13-14-59-21)29(49)12-11-28-27(45(54)55)10-9-25-15-31(30(50)19-47(25,28)5)63-36-16-32(56-6)42(22(2)60-36)65-37-17-33(57-7)43(23(3)61-37)66-38-18-34(58-8)44(24(4)62-38)67-46-41(53)40(52)39(51)35(20-48)64-46/h9,13-14,22-24,27-28,3 (1S,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8a-methyl-1- 956.46 11320582 BXGC0014238 cherylline C17H19NO3 VXXVFIKKBBVGIR-HNNXBMFYSA-N COc1cc2c(cc1O)CN(C[C@H]2c1ccc(cc1)O)C InChI=1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/t15-/m0/s1 (4S)-4-(4-hydroxyphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 285.14 90075 BXGC0014239 n.a C30H50O6 LALOWACZDQVTOO-FMODFMTCSA-N OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)C[C@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H50O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h17-23,31-34H,7-16H2,1-6H3,(H,35,36)/t17-,18-,19-,20-,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1 506.36 BXGC0014240 N-benzoylphenylalanylphenylalinol acetate C27H28N2O4 VZPAURMDJZOGHU-SKCDSABHSA-N CC(=O)OC[C@@H](N=C(C(N=C(c1ccccc1)O)Cc1ccccc1)O)Cc1ccccc1 InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1 [(2S)-2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropyl] acetate 444.2 124319 BXGC0014241 Uvarinol C36H30O7 DNSBHCGTUDJZGO-YTTGMZPUSA-N Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)Cc1ccccc1O InChI=1S/C36H30O7/c37-28-12-6-4-10-23(28)16-21-14-15-30(39)25(17-21)19-26-34(41)27(18-24-11-5-7-13-29(24)38)36-33(35(26)42)31(40)20-32(43-36)22-8-2-1-3-9-22/h1-15,17,32,37-39,41-42H,16,18-20H2/t32-/m0/s1 (2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-8-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 574.2 102063064 BXGC0014242 formoxanthone A C23H22O6 KWJOUIWWNNDURW-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc1c(O)c3OC(C)(C)C=Cc3cc1c2=O)O)C InChI=1S/C23H22O6/c1-11(2)5-6-13-15(24)10-16(25)17-18(26)14-9-12-7-8-23(3,4)29-20(12)19(27)22(14)28-21(13)17/h5,7-10,24-25,27H,6H2,1-4H3 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 394.14 11661175 CHEMBL1254112 BXGC0014243 CUDRATRICUSXANTHONE K C24H26O6 NHJUGTUGZNCOKP-UHFFFAOYSA-N COc1c(CC=C(C)C)c2oc3cc(O)c(cc3c(=O)c2c(c1CC=C(C)C)O)O InChI=1S/C24H26O6/c1-12(2)6-8-14-21(27)20-22(28)16-10-17(25)18(26)11-19(16)30-24(20)15(23(14)29-5)9-7-13(3)4/h6-7,10-11,25-27H,8-9H2,1-5H3 1,6,7-trihydroxy-3-methoxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one 410.17 16757289 50217268 CHEMBL228335 BXGC0014244 alpha-Cadinyl delta9-Tetrahydrocannabinolate C37H54O4 RKGZIQAVALNWSZ-UQAREJJDSA-N CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O[C@@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C)C(C)C)O)C=C(CC3)C InChI=1S/C37H54O4/c1-9-10-11-12-25-21-31-33(28-20-24(5)13-15-29(28)36(6,7)40-31)34(38)32(25)35(39)41-37(8)18-17-26(22(2)3)27-19-23(4)14-16-30(27)37/h19-22,26-30,38H,9-18H2,1-8H3/t26-,27-,28+,29+,30+,37-/m0/s1 [(1S,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate 562.4 24862481 CHEMBL506891 BXGC0014245 Horhammericine C21H24N2O4 QVNXPWJNUKKMHP-SJSDVCPDSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(C(O)C)C1OC1CN2CC4)cccc3 InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11?,15?,17?,19-,20+,21+/m1/s1 368.17 443358 BXGC0014246 n.a C30H36O12 ZWPBLILWVHAYBJ-OFLDCNQXSA-N CO[C@H]1O[C@H]2C/C/1=C/CC/C(=C/[C@@H]1[C@@H]2C(=C)C(=O)O1)/CO[C@@H]1O[C@H](COC(=O)Cc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H36O12/c1-15-24-20(40-28(15)36)10-17(4-3-5-18-12-21(24)41-29(18)37-2)13-39-30-27(35)26(34)25(33)22(42-30)14-38-23(32)11-16-6-8-19(31)9-7-16/h5-10,20-22,24-27,29-31,33-35H,1,3-4,11-14H2,2H3/b17-10-,18-5-/t20-,21+,22-,24+,25-,26+,27-,29+,30-/m1/ 588.22 BXGC0014247 Triptriolide C20H26O7 DYVDZVMUDBCZSA-LZVGCMTRSA-N O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H](O)[C@@]([C@H]3O)(O)C(C)C)O2)C InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1 378.17 58636974 CHEMBL4203631 BXGC0014248 Jugnaphthalenoside C C30H24O16 WRJIKDDMSMWWEI-MTRCFAGPSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COC(=O)c1cc(O)c(c(c1)O)O)Oc1cc2c(c3c1c(O)ccc3)oc(=O)c1c2c(O)c(O)c(c1)O InChI=1S/C30H24O16/c31-13-3-1-2-10-20(13)17(7-11-19-12(29(42)46-27(10)11)6-16(34)22(36)24(19)38)44-30-26(40)25(39)23(37)18(45-30)8-43-28(41)9-4-14(32)21(35)15(33)5-9/h1-7,18,23,25-26,30-40H,8H2/t18-,23-,25+,26-,30-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1,8,9,10-tetrahydroxy-6-oxonaphtho[1,2-c]isochromen-12-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 640.11 60149221 BXGC0014249 przewalskin D C20H26O2 ZYDGMYNBSSWCGE-QGZVFWFLSA-N CC(c1cc2CC[C@@H]3C(=Cc2c(c1O)O)C=CCC3(C)C)C InChI=1S/C20H26O2/c1-12(2)15-10-13-7-8-17-14(6-5-9-20(17,3)4)11-16(13)19(22)18(15)21/h5-6,10-12,17,21-22H,7-9H2,1-4H3/t17-/m1/s1 (6aS)-7,7-dimethyl-3-propan-2-yl-5,6,6a,8-tetrahydrodibenzo[3,2-[7]annulene-1,2-diol 298.19 101375853 BXGC0014250 n.a C25H18O12 NWVQGFXTZWXNGL-CNYPQHIFSA-N COC1=CC(=O)c2c(C1=O)c(O)c1c(c2O)[C@@H]([C@]2(O1)Oc1c(C[C@@H]2O)cc2c(c1O)c(=O)oc(c2)C)O InChI=1S/C25H18O12/c1-7-3-8-4-9-5-12(27)25(36-21(9)19(30)13(8)24(33)35-7)23(32)16-18(29)14-10(26)6-11(34-2)17(28)15(14)20(31)22(16)37-25/h3-4,6,12,23,27,29-32H,5H2,1-2H3/t12-,23-,25-/m0/s1 510.08 BXGC0014251 Penniclavine C16H18N2O2 KCHBNRCSCHMJFD-ZBFHGGJFSA-N OC[C@@]1(O)CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16+/m1/s1 (6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline-9-ol 270.14 115247 BXGC0014252 (20S,23S,24R)-23-Acetoxy-20,25-epoxy-3beta-[(2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]dammarane-12beta,24-diol C43H72O15 LGEPCXUCMCNZFV-JCLLALOGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)C[C@H](OC(=O)C)[C@H](C(O2)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C43H72O15/c1-20(45)54-24-17-43(9,58-39(4,5)35(24)52)21-10-14-42(8)29(21)22(46)16-27-40(6)13-12-28(38(2,3)26(40)11-15-41(27,42)7)56-37-34(32(50)31(49)25(18-44)55-37)57-36-33(51)30(48)23(47)19-53-36/h21-37,44,46-52H,10-19H2,1-9H3/t21-,22+,23+,24-,2 [(3R,4S,6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]p 828.49 21579929 BXGC0014253 14-deoxy-11,12-didehydroandrographolide C20H28O4 XMJAJFVLHDIEHF-AATRIKPKSA-N OCC1(C)C(O)CCC2(C1CCC(=C)C2/C=C/C1=CCOC1=O)C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+ 4-[(E)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 332.2 6051497 BXGC0014254 1-Pentadecyne C15H28 DONJGKADZJEXRJ-UHFFFAOYSA-N CCCCCCCCCCCCCC#C InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h1H,4-15H2,2H3 pentadec-1-yne 208.22 69825 BXGC0014255 (+)-Miliusane Iv C18H26O5 UPYNJRPEKOAWTJ-IIDOJOHISA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)[C@H](CC2=O)O)/CCC=C(C)C InChI=1S/C18H26O5/c1-11(2)5-4-6-12(3)7-16-18(10-17(22)23-16)9-14(20)13(19)8-15(18)21/h5,7,13-14,16,19-20H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,16+,18-/m0/s1 (1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8,9-dihydroxy-2-oxaspiro[4.5]decane-3,6-dione 322.18 11638372 CHEMBL383650 BXGC0014256 Tannins C76H52O46 LRBQNJMCXXYXIU-QWKBTXIPSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@H]1[C@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37( 1700.17 16133892 BXGC0014257 Myricetin 3-O-Alpha-L-Rhamnoside C21H20O12 DCYOADKBABEMIQ-UAUDGOHLSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m1/s1 5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 464.1 9890615 CHEMBL3109439 BXGC0014258 Phytol, TMS derivative C23H48OSi CKZQZHKPLHXPCT-PTGBLXJZSA-N CC(CCC/C(=C/CO[Si](C)(C)C)/C)CCCC(CCCC(C)C)C InChI=1S/C23H48OSi/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-24-25(6,7)8/h18,20-22H,9-17,19H2,1-8H3/b23-18+ trimethyl-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]silane 368.35 5372684 BXGC0014259 n.a C20H30O7 OPGJIRGRIDHFPI-UHTKSRHBSA-N CC[C@H](C(=O)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)O)C InChI=1S/C20H30O7/c1-6-10(2)16(21)26-12-9-19(5,24)20(25)8-7-18(4,23)15(20)14-13(12)11(3)17(22)27-14/h7-8,10-15,23-25H,6,9H2,1-5H3/t10-,11+,12+,13-,14+,15+,18-,19-,20+/m1/s1 382.2 BXGC0014260 3-epi-caryoptin C26H36O9 QVORLEZTALRJNW-WBTQUOTHSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CC[C@@H]([C@@]12CO1)OC(=O)C)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1 [(3S,4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-3,5-diacetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate 492.24 70697894 CHEMBL2269693 BXGC0014261 Cycloartane-24-ene-1alpha,3beta-diol C30H50O2 BIOOLEHEEDQHNH-QXTLHTQPSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)21-13-14-28(7)23-12-11-22-26(4,5)24(31)17-25(32)30(22)18-29(23,30)16-15-27(21,28)6/h9,20-25,31-32H,8,10-18H2,1-7H3/t20-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1 442.38 24770659 CHEMBL254954 BXGC0014262 O-Acetylursolic Acid C32H50O4 PHFUCJXOLZAQNH-OTMOLZNZSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 498.37 6475119 50346610 CHEMBL410525 BXGC0014263 n.a C68H48O44 BNKSPYAMWLMCHP-VOFHINLZSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1O[C@@H]2COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c4O)O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C68H48O44/c69-20-1-12(59(93)109-56-52(92)54-29(105-67(56)101)10-102-60(94)13-3-21(70)38(78)45(85)31(13)33-15(62(96)107-54)5-23(72)40(80)47(33)87)2-28(37(20)77)104-53-19(9-27(76)44(84)51(53)91)66(100)112-68-58-57(110-64(98)17-7-25(74)42(82)49(89)3 1568.15 BXGC0014264 andrographoside C26H40O10 VUEPOIYXKZTLMD-NURLAFEASA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3C/C=C\2/[C@H](O)COC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5-/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 (3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 512.26 101652156 BXGC0014265 Euphorbin B C82H56O52 ZADWINMSTDXGCM-RAVJOKJDSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@H]4[C@H]([C@@H]3OC(=O)C3=CC(=O)C(=O)[C@]5([C@@H]3c3c(C(=O)O4)cc(c(c3O5)O)O)O)OC(=O)c3c(c2c(c1O)O)c(O) InChI=1S/C82H56O52/c83-28-1-18(2-29(84)49(28)97)70(110)121-16-43-62(126-71(111)19-3-30(85)50(98)31(86)4-19)65(128-72(112)20-5-32(87)51(99)33(88)6-20)67(80(124-43)132-73(113)21-7-34(89)52(100)35(90)8-21)131-79(119)27-14-39(94)55(103)60(108)61(27)123-42-15- 1872.17 16197485 BXGC0014266 Pulcherrin H C27H34O4 GHDYDSFLVJFLBO-SLXCSGJVSA-N O=C(c1ccccc1)O[C@H]1CC[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@@H]2Cc2occc2[C@@H]1C)C InChI=1S/C27H34O4/c1-17-19-10-14-27(29)25(2,3)23(31-24(28)18-8-6-5-7-9-18)11-13-26(27,4)21(19)16-22-20(17)12-15-30-22/h5-9,12,15,17,19,21,23,29H,10-11,13-14,16H2,1-4H3/t17-,19+,21+,23+,26-,27-/m1/s1 [(3S,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate 422.25 54597566 BXGC0014267 Yadazioside L C34H46O17 VQXORSYVERYBCU-PLKZQDTBSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(O)(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+, 726.27 21636149 BXGC0014268 Gambogenin dimethyl acetal C40H52O8 GGGKTEHQXPLSER-VNNBHQEGSA-N COC(/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c(O)c(c(c2C(=O)C4=C[C@@H](C1=O)C3)O)C/C=C(/CCC=C(C)C)\C)(C)C)/C)OC InChI=1S/C40H52O8/c1-22(2)12-11-13-24(5)15-17-27-32(41)28(16-14-23(3)4)35-31(33(27)42)34(43)29-20-26-21-30-38(7,8)48-39(36(26)44,40(29,30)47-35)19-18-25(6)37(45-9)46-10/h12,14-15,18,20,26,30,37,41-42H,11,13,16-17,19,21H2,1-10H3/b24-15+,25-18-/t26-,30+,39+ 660.37 10532388 BXGC0014269 (3R)-hept-1-en-3-ol C7H14O PZKFYTOLVRCMOA-ZETCQYMHSA-N CCCC[C@H](C=C)O InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3/t7-/m0/s1 (3R)-hept-1-en-3-ol 114.1 7269382 BXGC0014270 Valerosidatum C21H34O11 RWQUPFFXRZRCHW-UMFOEYFWSA-N OC[C@H]1O[C@H](OC2OC=C(C3C2C(C)(O)[C@H](C3)O)COC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O11/c1-9(2)4-14(24)29-7-10-8-30-19(15-11(10)5-13(23)21(15,3)28)32-20-18(27)17(26)16(25)12(6-22)31-20/h8-9,11-13,15-20,22-23,25-28H,4-7H2,1-3H3/t11?,12-,13+,15?,16-,17+,18-,19?,20-,21?/m1/s1 [(6S)-6,7-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate 462.21 24893667 BXGC0014271 n.a C20H28O6 OVQGHLVSAXKUJP-WRKOJOCHSA-N CC[C@H](C(=O)O[C@@H]1/C(=C/CC[C@]2([C@H]([C@H]3[C@@H]([C@H]1O)C(=C)C(=O)O3)O2)C)/C)C InChI=1S/C20H28O6/c1-6-10(2)18(22)24-15-11(3)8-7-9-20(5)17(26-20)16-13(14(15)21)12(4)19(23)25-16/h8,10,13-17,21H,4,6-7,9H2,1-3,5H3/b11-8+/t10-,13-,14-,15-,16-,17+,20+/m1/s1 364.19 BXGC0014272 n.a C23H24O6 HIBPLKXWGGNNEY-SFHVURJKSA-N CC(=CCc1c(O)ccc2c1c(=O)c1c(o2)cc2c(c1O)C[C@H](O2)C(O)(C)C)C InChI=1S/C23H24O6/c1-11(2)5-6-12-14(24)7-8-15-19(12)22(26)20-17(28-15)10-16-13(21(20)25)9-18(29-16)23(3,4)27/h5,7-8,10,18,24-25,27H,6,9H2,1-4H3/t18-/m0/s1 396.16 BXGC0014273 9,17-Octadecadienal C18H32O RXORHYFDDNAOQS-MDZDMXLPSA-N C=CCCCCCC/C=C/CCCCCCCC=O InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2,9-10,18H,1,3-8,11-17H2/b10-9+ (9E)-octadeca-9,17-dienal 264.25 6431297 BXGC0014274 gamma-Pyronene C10H16 FMXKKHBXBBAQBC-UHFFFAOYSA-N CC1=CCCC(C1=C)(C)C InChI=1S/C10H16/c1-8-6-5-7-10(3,4)9(8)2/h6H,2,5,7H2,1,3-4H3 1,5,5-trimethyl-6-methylidenecyclohexene 136.13 578237 BXGC0014275 n.a C35H34O7 NWSQEVWLFQJDFK-UCGGBYDDSA-N CCOC(=O)c1ccccc1C(=O)Oc1ccc2c(c1CC=C(C)C)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OC(C=C1)(C)C InChI=1S/C35H34O7/c1-6-38-33(36)22-9-7-8-10-23(22)34(37)41-28-14-13-25-31(24(28)12-11-20(2)3)39-19-27-26-17-21-15-16-35(4,5)42-29(21)18-30(26)40-32(25)27/h7-11,13-18,27,32H,6,12,19H2,1-5H3/t27-,32-/m0/s1 566.23 BXGC0014276 n.a C26H30O13 NMJQZNCXSRWPAF-GXMBHZMLSA-N O[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC(=O)c3ccccc3)[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]([C@H]1O)COC(=O)c1ccccc1 InChI=1S/C26H30O13/c27-17-15(11-35-23(33)13-7-3-1-4-8-13)37-25(21(31)19(17)29)36-12-16-18(28)20(30)22(32)26(38-16)39-24(34)14-9-5-2-6-10-14/h1-10,15-22,25-32H,11-12H2/t15-,16-,17-,18-,19+,20+,21-,22-,25-,26+/m1/s1 [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate 550.17 73355242 CHEMBL2419611 BXGC0014277 n.a C35H46O9 QXFOVBNLMKQJFC-NNGASTTLSA-N CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(32(35,4)5)24-18-23(19-36)29(39)34(42)25(17-20(2)28(34)38)33(24,41)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24-25,27,29-30,36,39,41-42H,6-9,13,16,19H2,1-5H3/t21-,24+,25+,27-,29-,30-,33 610.31 71712659 CHEMBL2375488 BXGC0014278 n.a C43H36O17 QFYWXPXFEBIELC-ASZZAFOJSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C\c1ccc(cc1)O)OC(=O)C)OC(=O)C)/C=C/c1ccc(cc1)O InChI=1S/C43H36O17/c1-22(44)55-41-39(59-35(52)18-8-25-5-13-28(47)14-6-25)33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41)56-23(2)45)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18- [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 824.2 10418008 BXGC0014279 lithospermic acid B C36H30O16 SNKFFCBZYFGCQN-FTNWOIIGSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C(O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31 (2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 13991589 BXGC0014280 4-(2,2,6-Trimethylbicyclo[4.1.0]hept-1-yl)-2-butanone C14H24O QJLADZFQJGPLJJ-UHFFFAOYSA-N CC(=O)CCC12CC2(C)CCCC1(C)C InChI=1S/C14H24O/c1-11(15)6-9-14-10-13(14,4)8-5-7-12(14,2)3/h5-10H2,1-4H3 4-(1,5,5-trimethyl-6-bicyclo[4.1.0]heptanyl)butan-2-one 208.18 591249 BXGC0014281 Ficusesquilignan A C31H36O11 PFZFCRCFYYFTPE-RWMYVIIASA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(34)27(13-32)42-22-8-6-17(10-24(22)37-2)30-19-14-41-31(20(19)15-40-30)18-11-25(38-3)29(35)26(12-18)39-4/h5-12,19-20,27-28,30-35H,13-15H2,1-4H3/t19-,20-,27+,28-,30+,31+/m1/s1 (1R,2S)-2-[4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol 584.23 54580061 CHEMBL1760589 BXGC0014282 Ciliatoside A C36H40O19 WTNBRCRYRLAZFO-DSUIHCPPSA-N COc1cc2c(cc1OC)c(O[C@@H]1OC[C@]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)(O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(c2c2ccc3c(c2)OCO3)C(=O)OC1 InChI=1S/C36H40O19/c1-45-21-6-15-16(7-22(21)46-2)30(17-8-47-32(43)25(17)24(15)14-3-4-20-23(5-14)53-13-52-20)54-35-31(55-34-29(42)27(40)19(38)10-49-34)36(44,12-51-35)11-50-33-28(41)26(39)18(37)9-48-33/h3-7,18-19,26-29,31,33-35,37-42,44H,8-13H2,1-2H3/t18-,1 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one 776.22 10462924 CHEMBL497767 BXGC0014283 Astragaloside II C41H66O15 LVBLYMQWWGLBRE-KBPGRPEXSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@]4([C@@]5(C2C[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O15/c1-19(43)52-32-28(46)23(45)17-51-35(32)53-20-7-10-40-18-41(40)12-11-37(4)33(39(6)9-8-27(56-39)36(2,3)50)22(44)15-38(37,5)26(41)14-24(21(40)13-20)54-34-31(49)30(48)29(47)25(16-42)55-34/h20-35,42,44-50H,7-18H2,1-6H3/t20-,21?,22-,23+,24-,2 798.44 71306915 BXGC0014284 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone C18H16O10 STOZTZBHYTVXHP-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1cc(O)c(c(c1)O)O)OC InChI=1S/C18H16O10/c1-25-16-11(22)9-12(23)17(26-2)14(28-15(9)18(27-3)13(16)24)6-4-7(19)10(21)8(20)5-6/h4-5,19-22,24H,1-3H3 5,7-dihydroxy-3,6,8-trimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 392.07 11383767 BXGC0014285 (1'r)-Candenatenin C C16H18O3 WJIWNOUBPSGZMZ-MQDFFIGUSA-N COc1ccccc1/C=C/C[C@]1(O)CCC(=O)C=C1 InChI=1S/C16H18O3/c1-19-15-7-3-2-5-13(15)6-4-10-16(18)11-8-14(17)9-12-16/h2-8,11,18H,9-10,12H2,1H3/b6-4+/t16-/m1/s1 (4R)-4-hydroxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]cyclohex-2-en-1-one 258.13 44254877 CHEMBL1078119 BXGC0014286 Rotundic Acid C30H48O5 YLHQFGOOMKJFLP-LTFXOGOQSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 12315075 50391059 CHEMBL1271052 BXGC0014287 estrone C18H22O2 DNXHEGUUPJUMQT-DFGXFYAUSA-N Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1CCC2=O)C InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15+,16-,18-/m0/s1 (8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 270.16 11869537 BXGC0014288 (-)-Lyoniresinol C22H28O8 ZDVZKBOFCHOPLM-LBTNJELSSA-N OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1CO)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m1/s1 (6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol 420.18 9888378 CHEMBL1760594 BXGC0014289 Swinholide A C78H132O20 RJVBVECTCMRNFG-ANKJNSLFSA-N CO[C@H]1C[C@@H]2CC=C[C@H](O2)C[C@@H](O)C/C=C(\C)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@H](CC[C@H]2C[C@H](OC)C[C@@H](O2)C)C)O)C)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](C[C@H]2O[C@H](C[C@H](C/C=C(/C=C/C(=O)O[C@@H]([C@H]([C@@H](C[C@@H]([C@@H]1C)O)O)C)[C@H]([C@H]([C InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-7 1388.93 10964334 CHEMBL510133 BXGC0014290 3,4,5-Trihydroxy-Benzoic Acid (2S,3S)-2-(3,4-Dihydroxy-Phenyl)-5,7-Dihydroxy-Chroman-3-Yl Ester C22H18O10 LSHVYAFMTMFKBA-FPOVZHCZSA-N Oc1cc(O)c2c(c1)O[C@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1 [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 442.09 65056 CHEMBL126142 BXGC0014291 2beta-Isopropenyl-3alpha-[(Z)-2-methyl-2-butenoyloxy]-5-acetyl 2,3-dihydrobenzofuran-6-ol C18H20O5 DECAFQNQVVPXBG-IRMRGROASA-N C/C=C(\C(=O)O[C@H]1[C@@H](Oc2c1cc(C(=O)C)c(c2)O)C(=C)C)/C InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-12(11(5)19)14(20)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3/b10-6-/t16-,17+/m0/s1 [(2S,3R)-5-acetyl-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (Z)-2-methylbut-2-enoate 316.13 101609225 BXGC0014292 28-Acetoxy-3Beta,7Beta,19Alpha-Trihydroxyarbor-9(11)-En-3-O-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside C44H72O15 IWIDIYBHYIVHDJ-CDWPMCCOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)C[C@@H]([C@@H]3C4=CC[C@]4([C@@]3(C)CC[C@@]3([C@@H]4[C@H](O)C[C@H]3C(C)C)COC(=O)C)C)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,2 [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11, 840.49 56600068 CHEMBL1835875 BXGC0014293 2,7-Dideacetyl-2,7-dibenzoyl-taxayunnanine F C42H48O14 RKJDSDDVYHZEED-GSUSTLCMSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)C)[C@@H]([C@]1(C([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)c1ccccc1)OC(=O)C)C)OC(=O)C)C(O)(C)C InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(52-24(3)44)35(53-25(4)45)40(8)30(54-37(47)27-15-11-9-12-16-27)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34?,3 776.3 5316641 BXGC0014294 n.a C15H12O6 BXZYQTCXZAHTCI-APXWNHPRSA-N O[C@@H]1C=C[C@](C=C1)(O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C15H12O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-8,16-18,20H/t8-,15- 288.06 BXGC0014295 2,7-dimethyloct-3-en-5-yne C10H16 FGLNIYXXYPEICN-UHFFFAOYSA-N CC(C=CC#CC(C)C)C InChI=1S/C10H16/c1-9(2)7-5-6-8-10(3)4/h5,7,9-10H,1-4H3 2,7-dimethyloct-3-en-5-yne 136.13 316586 BXGC0014296 Bendazol C14H12N2 YTLQFZVCLXFFRK-UHFFFAOYSA-N c1ccc(cc1)Cc1nc2c([nH]1)cccc2 InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) 2-benzyl-1H-benzimidazole 208.1 12132 50404901 CHEMBL355063 BXGC0014297 Kwangsine C36H32N2O4 JUZFPCZRWOCBHX-UHFFFAOYSA-N Oc1ccc2c(c1c1c(O)ccc3c1c1cc(C)c4c(c1[nH]3)C=CC(O4)(C)C)c1cc(C)c3c(c1[nH]2)C=CC(O3)(C)C InChI=1S/C36H32N2O4/c1-17-15-21-27-23(37-31(21)19-11-13-35(3,4)41-33(17)19)7-9-25(39)29(27)30-26(40)10-8-24-28(30)22-16-18(2)34-20(32(22)38-24)12-14-36(5,6)42-34/h7-16,37-40H,1-6H3 7-(8-hydroxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-7-yl)-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol 556.24 5318907 BXGC0014298 (+)-Maackiain C16H12O5 HUKSJTUUSUGIDC-BDJLRTHQSA-N Oc1ccc2c(c1)OC[C@H]1[C@@H]2Oc2c1cc1c(c2)OCO1 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1 284.07 161298 CHEMBL445279 BXGC0014299 n.a C13H22O3 RZMRKQQJGBTKOK-JQWIXIFHSA-N OC[C@H](CC[C@H]1C(=CC(=O)CC1(C)C)C)O InChI=1S/C13H22O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h6,10,12,14-15H,4-5,7-8H2,1-3H3/t10-,12-/m0/s1 (4R)-4-[(3S)-3,4-dihydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one 226.16 23583100 CHEMBL2331818 BXGC0014300 Astragaloside VI C47H78O19 FLPVEPQEIRRVKG-APXUDMAJSA-N OC[C@H]1O[C@@H](O[C@H]2CC3[C@]4(C)C[C@@H](C([C@@]4(C)CCC43C3(C2C(C)(C)C(CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C4)C2(C)CCC(O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O19/c1-41(2)26(64-40-35(28(52)21(51)18-60-40)65-39-34(58)32(56)30(54)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(66-45)42(3,4)59)20(50)15-44(43,6)25(46)14-22(37(41)47)61-38-33(57)31(55)29(53)23(16-48)62-38/h20-40,48-59H,8-19H 946.51 24893889 BXGC0014301 n.a C19H18O6 OCSJCFZXXRVYIN-HNNXBMFYSA-N COc1cccc(c1)[C@@H]1CC(=O)c2c(O1)c(C=O)c(c(c2O)C)OC InChI=1S/C19H18O6/c1-10-17(22)16-14(21)8-15(11-5-4-6-12(7-11)23-2)25-19(16)13(9-20)18(10)24-3/h4-7,9,15,22H,8H2,1-3H3/t15-/m0/s1 342.11 BXGC0014302 n.a C21H26O5 VCDSBBIDUCDNJF-CABCVRRESA-N CC(=CC[C@H](c1coc(c1)c1cc(O)ccc1O)CC[C@H](C(=O)O)C)C InChI=1S/C21H26O5/c1-13(2)4-6-15(7-5-14(3)21(24)25)16-10-20(26-12-16)18-11-17(22)8-9-19(18)23/h4,8-12,14-15,22-23H,5-7H2,1-3H3,(H,24,25)/t14-,15+/m1/s1 358.18 BXGC0014303 n.a C14H16O10 OGYBSNRRBNHPNK-FTBFGRRBSA-N O[C@@H]1C[C@@](O)(C[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)19)12(20)24-11-8(17)3-14(23,13(21)22)4-9(11)18/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1 344.07 CHEMBL39744 BXGC0014304 4'-O-demethylknipholone-4'-O-glucopyranoside C29H26O13 AOJYFODHRHWWEN-GQUXZSRASA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2C(=O)C)O)c2c(C)cc(c3c2C(=O)c2cccc(c2C3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H26O13/c1-9-6-13(33)21-22(23(35)11-4-3-5-12(32)19(11)26(21)38)17(9)20-14(34)7-15(18(10(2)31)25(20)37)41-29-28(40)27(39)24(36)16(8-30)42-29/h3-7,16,24,27-30,32-34,36-37,39-40H,8H2,1-2H3/t16-,24-,27+,28-,29-/m1/s1 1-[3-acetyl-2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione 582.14 10008440 CHEMBL447622 BXGC0014305 Dracunculifoside H C27H32O13 UMWARQXKAJGQSG-PSQHFRJVSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O13/c28-17-8-6-15(10-18(17)29)7-9-20(30)38-13-27(35)14-39-26(24(27)34)37-12-19-21(31)22(32)23(33)25(40-19)36-11-16-4-2-1-3-5-16/h1-10,19,21-26,28-29,31-35H,11-14H2/b9-7+/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 564.18 10984606 BXGC0014306 n.a C15H16O5 OSJKAGRXDVEZQO-SSDOTTSWSA-N O=C1O[C@H](C)C2=C(O)C(=O)C3=C(C2=C1)CCC(O3)(C)C InChI=1S/C15H16O5/c1-7-11-9(6-10(16)19-7)8-4-5-15(2,3)20-14(8)13(18)12(11)17/h6-7,17H,4-5H2,1-3H3/t7-/m1/s1 (4R)-5-hydroxy-4,8,8-trimethyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione 276.1 91617751 BXGC0014307 n.a C13H16N2O6S OLJZNOCSKZHZQJ-OBDOLNNJSA-M C[C@@H]([C@@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)[S@](=O)C=CN=C(C)[O-])O InChI=1S/C13H16N2O6S/c1-6(16)10-8-5-9(22(21)4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10-,22+/m0/s1 327.07 BXGC0014308 ciwujianoside D2 C53H82O22 QBCOXVISDDNXBQ-SGERFESZSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(=C)C[C@H]4C4=CC[C@H]5[C@H]([C@@]4(CC3)C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O) InChI=1S/C53H82O22/c1-22-12-15-53(17-16-51(6)25-10-11-32-50(4,5)33(73-46-40(62)35(57)29(55)19-68-46)13-14-52(32,7)26(25)8-9-27(51)28(53)18-22)49(66)75-48-42(64)38(60)36(58)30(71-48)20-69-45-43(65)39(61)44(31(72-45)21-67-24(3)54)74-47-41(63)37(59)34(56)23( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-6a,9,9,12a-tetramethyl-2-methylidene-10- 1070.53 44559147 CHEMBL506729 BXGC0014309 n.a C27H42O4 ORXKASWXOVPKDV-IEETXEGDSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19+,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1 430.31 BXGC0014310 n.a C9H11NO6 IHKHEVBXNCFUTM-VIFPVBQESA-N COC(=O)C1=C[C@@](C(=N1)O)(OC)C(=O)OC InChI=1S/C9H11NO6/c1-14-6(11)5-4-9(16-3,7(12)10-5)8(13)15-2/h4H,1-3H3,(H,10,12)/t9-/m0/s1 229.06 BXGC0014311 n.a C45H38O16 VYURQCQMACPHRC-QRTWKDGVSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t 834.22 BXGC0014312 Isonicotinic Acids C6H5NO2 TWBYWOBDOCUKOW-UHFFFAOYSA-N OC(=O)c1ccncc1 InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) pyridine-4-carboxylic acid 123.03 5922 S3V CHEMBL1203 BXGC0014313 Calendasaponin D C54H86O25 KBENXYXTLIQDHO-GYEKFMRNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H](C2)O)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]( InChI=1S/C54H86O25/c1-49(2)16-22-21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-53(27,7)52(21,6)14-15-54(22,17-28(49)58)48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)75-47-42(78-45-37(66)34(63)31(60)24(19-56)73-45)40(39(68)41(77-47)43(69)70)76-44-36(65)33(62)3 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydrox 1134.55 101105728 BXGC0014314 3-[4,5-Dihydroxy-3-(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxy-6-[[(4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxy-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One C33H40O19 WRXVPTMENPZUIZ-BRKOFTMQSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1OC(COC2O[C@@H](C)[C@@H]([C@H](C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11?,17?,19-,20?, 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[[(4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 740.22 24978604 CHEMBL1454324 BXGC0014315 cis-Stilbene C14H12 PJANXHGTPQOBST-QXMHVHEDSA-N c1ccc(cc1)/C=C\c1ccccc1 InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11- (Z)-stilbene 180.09 5356785 CHEMBL393702 BXGC0014316 (R)-b-(Boc-amino)-2,5-difluorobenzenebutanoic acid C15H19F2NO4 DYAISPAQPPRCQC-LLVKDONJSA-N OC(=O)C[C@@H](Cc1cc(F)ccc1F)N=C(OC(C)(C)C)O InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)7-9-6-10(16)4-5-12(9)17/h4-6,11H,7-8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1 (3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid 315.13 11347588 BXGC0014317 Oblongifolin B C38H50O6 KRJWRFOMKSOZGO-KMIQQCGBSA-N CC(=CC[C@]12C[C@@H](C/C=C(/CCC=C(C)C)\C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)C InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)13-15-28-22-37(19-17-24(3)4)33(42)31(32(41)27-14-16-29(39)30(40)21-27)34(43)38(35(37)44,36(28,8)9)20-18-25(5)6/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/b26-13+/t28-,37+,38-/m1/s1 602.36 CHEMBL505370 BXGC0014318 kaurenoic acid C20H30O2 NIKHGUQULKYIGE-SHAPNJEPSA-N C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16-,18+,19+,20+/m0/s1 302.22 3034087 CHEMBL523791 BXGC0014319 n.a C14H18O KKATZNUAUKDUIL-OKILXGFUSA-N O[C@]12CC[C@](CC1)(CC2)c1ccccc1 InChI=1S/C14H18O/c15-14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-5,15H,6-11H2/t13-,14+ 202.14 BXGC0014320 Baccatin Iii C31H38O11 OVMSOCFBDVBLFW-VHLOTGQHSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 586.24 65366 CHEMBL288043 BXGC0014321 n.a C16H22O12S JFZDRGIKDDDCCO-CLTNYIICSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H](OC2=O)S(=O)(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O12S/c1-2-6-7-3-10(29(22,23)24)27-14(21)8(7)5-25-15(6)28-16-13(20)12(19)11(18)9(4-17)26-16/h2,5-7,9-13,15-20H,1,3-4H2,(H,22,23,24)/t6-,7+,9-,10+,11-,12+,13-,15+,16+/m1/s1 438.08 BXGC0014322 (S)-Bulbocapnine C19H19NO4 LODGIKWNLDQZBM-LBPRGKRZSA-N COc1ccc2c(c1O)c1c3OCOc3cc3c1[C@H](C2)N(C)CC3 InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1 325.13 12441 50016018 CHEMBL157912 BXGC0014323 n.a C21H22O11 YZVIGDQGNFPSCD-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)C(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c1-30-14-6-9(2-5-12(14)23)16(25)17(26)11-4-3-10(7-13(11)24)31-21-20(29)19(28)18(27)15(8-22)32-21/h2-7,15,18-24,27-29H,8H2,1H3/t15-,18-,19+,20-,21-/m1/s1 450.12 BXGC0014324 3,5,3',4',5'-pentahydroxy-stilbene C14H12O5 PBRNOKNVNSKDQZ-OWOJBTEDSA-N Oc1cc(/C=C/c2cc(O)c(c(c2)O)O)cc(c1)O InChI=1S/C14H12O5/c15-10-3-8(4-11(16)7-10)1-2-9-5-12(17)14(19)13(18)6-9/h1-7,15-19H/b2-1+ 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2,3-triol 260.07 9859982 CHEMBL2260735 BXGC0014325 Herbertenone B C15H22O2 IAHVMQAYDBMMQB-HUUCEWRRSA-N O=C1C=C[C@@](C=C1[C@@]1(C)CCCC1(C)C)(C)O InChI=1S/C15H22O2/c1-13(2)7-5-8-15(13,4)11-10-14(3,17)9-6-12(11)16/h6,9-10,17H,5,7-8H2,1-4H3/t14-,15-/m1/s1 (4R)-4-hydroxy-4-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-dien-1-one 234.16 15545712 BXGC0014326 Uralsaponin T C48H74O17 UOTLMOOIQUPIIK-DPUIHJKZSA-N C[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O)[C@@H]1CC(C)(C)C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C InChI=1S/C48H74O17/c1-19-26(50)27(51)29(53)34(62-19)23-18-43(2,3)17-22-21-16-24(49)39-46(7)12-10-20(44(4,5)25(46)11-13-48(39,9)47(21,8)15-14-45(22,23)6)35-36(31(55)32(56)37(63-35)40(58)59)64-42-33(57)28(52)30(54)38(65-42)41(60)61/h16,19-20,22-23,25-39,42, (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(3S,4aS,6aR,6bS,8aR,9R,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-6-carboxy-4,5-dihydro 922.49 101905173 BXGC0014327 n.a C22H32O3 RCULWIZJLHJEOJ-RWMGPKRWSA-N CC(=O)OC/C/1=C\C[C@H]2[C@H](CC(=O)[C@]2(C)C/C=C(/CCC1)\C)C(=C)C InChI=1S/C22H32O3/c1-15(2)19-13-21(24)22(5)12-11-16(3)7-6-8-18(9-10-20(19)22)14-25-17(4)23/h9,11,19-20H,1,6-8,10,12-14H2,2-5H3/b16-11+,18-9-/t19-,20+,22-/m1/s1 344.24 BXGC0014328 Orthosiphol N C36H40O10 LFPSUBPBKLUQAL-OBSWDRTESA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(39)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25+,26-,27+,28+,29-,34-,35-,36-/m0/s1 [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3-acetyloxy-4-benzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate 632.26 10258499 CHEMBL447217 BXGC0014329 n.a C15H25BrO XWIMVZOTFMQQMT-UNQGMJICSA-N Br[C@H]1C[C@@H](C)[C@@]2([C@@](C1)(C)CCC(=C2)C(C)C)O InChI=1S/C15H25BrO/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h8,10-11,13,17H,5-7,9H2,1-4H3/t11-,13+,14+,15+/m1/s1 (2S,4R,4aR,8aS)-2-bromo-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol 300.11 21587479 BXGC0014330 ailanthinone C25H34O9 GCIFFNDSOLTCAI-FPUKFSPFSA-N CCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)C InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1 478.22 441784 BXGC0014331 Veratrole C8H10O2 ABDKAPXRBAPSQN-UICOGKGYSA-N COc1c(OC)cccc1[2H] InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3/i5D 1-deuterio-2,3-dimethoxybenzene 138.07 10464398 BXGC0014332 anemonin C10H8O4 JLUQTCXCAFSSLD-UHFFFAOYSA-N O=C1C=CC2(O1)CCC12C=CC(=O)O1 InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2 4,7-dioxadispiro[4.0.4^{6}.2^{5}]dodeca-1,9-diene-3,8-dione 192.04 10496 CHEMBL1972777 BXGC0014333 madecassoside C48H78O20 BNMGUJRJUUDLHW-HCZMHFOYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydr 974.51 24825675 23212 BXGC0014334 (R)-3-[(R)-1,5-Dimethyl-4-hexenyl]-6-methylenecyclohexene C15H24 PHWISBHSBNDZDX-HUUCEWRRSA-N C[C@@H]([C@H]1CCC(=C)C=C1)CCC=C(C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15-/m1/s1 (3R)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene 204.19 102426665 BXGC0014335 (7R,8S)-dihydrodehydrodiconiferyl alcohol 9-O-beta-D-glucopyranoside C26H34O11 VTKHRLZMWODHJA-KUCLMONLSA-N OCCCc1cc(OC)c2c(c1)[C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[C@H](O2)c1ccc(c(c1)OC)O InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24+,26+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 44577121 CHEMBL466931 BXGC0014336 Humulene epoxide II C15H24O QTGAEXCCAPTGLB-UHFFFAOYSA-N CC1=CCC(C)(C)C=CCC2(C(CC1)O2)C InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3 4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene 220.18 524129 BXGC0014337 (1S,4abeta,10aalpha)-1beta-Isopropenyl-3abeta,5,8aalpha-trimethyltetradecahydrobenzo[f]azulene-5alpha,8alpha-diol C20H34O2 QLUDHIWOXIXFCY-OSIAAWHGSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@]1([C@H](C2)[C@](C)(O)CC[C@@H]1O)C)C InChI=1S/C20H34O2/c1-13(2)14-6-9-18(3)12-16-19(4,10-7-15(14)18)17(21)8-11-20(16,5)22/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15+,16+,17+,18-,19+,20-/m1/s1 (3S,3aS,5aS,6S,9R,9aS,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydro-1H-benzo[f]azulene-6,9-diol 306.26 24862125 BXGC0014338 magnocurarine C19H23NO3 CLWOXNLVWMXBRD-QGZVFWFLSA-O COc1cc2CC[N+]([C@@H](c2cc1O)Cc1ccc(cc1)O)(C)C InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol 314.18 53266 CHEMBL1187634 BXGC0014339 Pyrimidin-2-one, 4-[N-methylureido]-1-[4-methylaminocarbonyloxymethyl C13H19N5O5 FTYMTYHJBHKLPD-UHFFFAOYSA-N CN=C(OCC1CCC(O1)n1ccc(=NC(=NC)O)nc1O)O InChI=1S/C13H19N5O5/c1-14-11(19)16-9-5-6-18(12(20)17-9)10-4-3-8(23-10)7-22-13(21)15-2/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,21)(H2,14,16,17,19,20) [5-[4-(methylcarbamoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl N-methylcarbamate 325.14 545706 BXGC0014340 2''-O-Feruloylaloesin C29H32O12 URPBWFLWFIMWFY-XLHMIKJUSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)c1c(O)cc(c2c1OC(CC(=O)C)CC2=O)C InChI=1S/C29H32O12/c1-13-8-18(33)24(27-23(13)19(34)11-16(39-27)9-14(2)31)28-29(26(37)25(36)21(12-30)40-28)41-22(35)7-5-15-4-6-17(32)20(10-15)38-3/h4-8,10,16,21,25-26,28-30,32-33,36-37H,9,11-12H2,1-3H3/b7-5+/t16?,21-,25-,26+,28+,29-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 572.19 5317343 BXGC0014341 ginsenoside Rg4 C42H70O12 QOMBXPYXWGTFNR-KRPFXEAISA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C\CC=C(C)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12-/t22-,23+,24+,25-,26 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hyd 766.49 102004835 BXGC0014342 Patentiflorin A C27H26O11 NLWUWPJUIJTHAN-ZWQUELFCSA-N COc1cc2c(O[C@@H]3O[C@H](C)[C@H]([C@@H]([C@H]3O)O)O)c3COC(=O)c3c(c2cc1OC)c1ccc2c(c1)OCO2 InChI=1S/C27H26O11/c1-11-22(28)23(29)24(30)27(37-11)38-25-14-8-18(33-3)17(32-2)7-13(14)20(21-15(25)9-34-26(21)31)12-4-5-16-19(6-12)36-10-35-16/h4-8,11,22-24,27-30H,9-10H2,1-3H3/t11-,22-,23+,24-,27+/m1/s1 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one 526.15 11785812 CHEMBL458904 BXGC0014343 Annomolon B/34-epi-Annomolon B C35H62O8 GJVIOLYTKAYTOT-QEGRAPCLSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(=O)CCCCCC[C@H](CC1=CC(OC1=O)(C)O)O)O)O InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-11-16-21-30(38)32-23-24-33(42-32)31(39)22-17-20-28(36)18-14-12-13-15-19-29(37)25-27-26-35(2,41)43-34(27)40/h26,29-33,37-39,41H,3-25H2,1-2H3/t29-,30-,31-,32-,33-,35?/m1/s1 3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-9-oxotridecyl]-5-hydroxy-5-methylfuran-2-one 610.44 10348777 CHEMBL450529 BXGC0014344 p-Methoxycinnamoyl hydrazide C10H12N2O2 CCYALDKPIYPMMJ-QPJJXVBHSA-N COc1ccc(cc1)/C=C/C(=NN)O InChI=1S/C10H12N2O2/c1-14-9-5-2-8(3-6-9)4-7-10(13)12-11/h2-7H,11H2,1H3,(H,12,13)/b7-4+ (E)-3-(4-methoxyphenyl)prop-2-enehydrazide 192.09 5882350 BXGC0014345 Euodionoside G C19H32O8 UYNYLGFPCBCXQG-IRDDYGQGSA-N OC[C@H]1O[C@@H](OCC2=CC(=O)CC([C@H]2CC[C@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1 (4R)-4-[(3R)-3-hydroxybutyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 388.21 101450242 BXGC0014346 Dracumerin C13H10O2 NCJLODXKOVAPFB-XVNBXDOJSA-N C=C/C=C/c1cc2ccccc2c(=O)o1 InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h2-9H,1H2/b7-3+ 3-[(1E)-buta-1,3-dienyl]isochromen-1-one 198.07 11275633 CHEMBL460603 BXGC0014347 Desmodimine C12H15NO4 BJGONNCLQGPBIC-UHFFFAOYSA-N CC1C(O)c2ccc(n2CC(=O)OC1C)C=O InChI=1S/C12H15NO4/c1-7-8(2)17-11(15)5-13-9(6-14)3-4-10(13)12(7)16/h3-4,6-8,12,16H,5H2,1-2H3 6-hydroxy-4,5-dimethyl-2-oxo-1,4,5,6-tetrahydropyrrolo[1,2-d][1,4]oxazocine-9-carbaldehyde 237.1 5316599 BXGC0014348 n.a C25H26O4 VZUIBLOZHYYUON-CPJSRVTESA-N CC(=CCC[C@@]1(C)C=Cc2c(O1)cc1c(c2O)C(=O)C[C@H](O1)c1ccccc1)C InChI=1S/C25H26O4/c1-16(2)8-7-12-25(3)13-11-18-21(29-25)15-22-23(24(18)27)19(26)14-20(28-22)17-9-5-4-6-10-17/h4-6,8-11,13,15,20,27H,7,12,14H2,1-3H3/t20-,25-/m0/s1 390.18 BXGC0014349 n.a C48H82O18 ZRBFCAALKKNCJG-ZHPYXWCCSA-N OC[C@H]1OC(OC[C@H]2OC(OC(C3CCC4(C3C(O)CC3C4(C)CCC4C3(C)CCC(C4(C)C)OC3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-[2-[12-hydroxy-4,4,8,10,14-pentamethyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-met 946.55 BXGC0014350 3-Hydroxy-7A-Methyl-1Ah-Naphtho[2,3-B]Oxirene-2,7-Dione C11H8O4 XYOABSOIKCDDDO-UHFFFAOYSA-N Oc1cccc2c1C(=O)C1OC1(C2=O)C InChI=1S/C11H8O4/c1-11-9(14)5-3-2-4-6(12)7(5)8(13)10(11)15-11/h2-4,10,12H,1H3 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione 204.04 71348507 CHEMBL3217787 BXGC0014351 n.a C17H22O10 RQDSCOMPNVFHRV-ILMOZJESSA-N OC[C@H]1O[C@@H](O[C@@H]2Oc3cc(O)cc(c3C(=O)[C@H]2CC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H22O10/c1-2-7-12(21)11-8(20)3-6(19)4-9(11)25-16(7)27-17-15(24)14(23)13(22)10(5-18)26-17/h3-4,7,10,13-20,22-24H,2,5H2,1H3/t7-,10-,13-,14+,15-,16+,17+/m1/s1 (2S,3S)-3-ethyl-5,7-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 386.12 25243492 BXGC0014352 n.a C23H24O11 SWRMQURCOAJYDL-LCNLMQJVSA-N OC[C@@H]1O[C@H](Oc2cc(ccc2OC)c2cc(=O)c3c(o2)cc(cc3O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H24O11/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(31-2)16(5-10)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23-/m0/s1 476.13 BXGC0014353 9-Eicosenoic acid C20H38O2 LQJBNNIYVWPHFW-UHFFFAOYSA-N CCCCCCCCCCC=CCCCCCCCC(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22) icos-9-enoic acid 310.29 94159 BXGC0014354 Citrusinine I C15H13NO4 CTKDQQDNZKBRCE-UHFFFAOYSA-N COc1c(C)cc(c2c1[nH]c1c(O)cccc1c2=O)O InChI=1S/C15H13NO4/c1-7-6-10(18)11-13(15(7)20-2)16-12-8(14(11)19)4-3-5-9(12)17/h3-6,17-18H,1-2H3,(H,16,19) 1,5-dihydroxy-4-methoxy-3-methyl-10H-acridin-9-one 271.08 5496158 BXGC0014355 Ethyl tiglate C7H12O2 OAPHLAAOJMTMLY-GQCTYLIASA-N CCOC(=O)/C(=C/C)/C InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+ ethyl (E)-2-methylbut-2-enoate 128.08 5281163 CHEMBL299599 BXGC0014356 1-Acetyl-1H-indole-3-carbaldehyde C11H9NO2 LCJLFGSKHBDOAY-UHFFFAOYSA-N O=Cc1cn(c2c1cccc2)C(=O)C InChI=1S/C11H9NO2/c1-8(14)12-6-9(7-13)10-4-2-3-5-11(10)12/h2-7H,1H3 1-acetylindole-3-carbaldehyde 187.06 89915 CHEMBL1650260 BXGC0014357 2-[7-[(1S)-1-(4-Hydroxyphenyl)Ethyl]-4-Methoxy-1H-Indol-3-Yl]Acetonitrile C19H18N2O2 VSFGQNYRFGEQHT-LBPRGKRZSA-N N#CCc1c[nH]c2c1c(OC)ccc2[C@H](c1ccc(cc1)O)C InChI=1S/C19H18N2O2/c1-12(13-3-5-15(22)6-4-13)16-7-8-17(23-2)18-14(9-10-20)11-21-19(16)18/h3-8,11-12,21-22H,9H2,1-2H3/t12-/m0/s1 2-[7-[(1S)-1-(4-hydroxyphenyl)ethyl]-4-methoxy-1H-indol-3-yl]acetonitrile 306.14 60155950 CHEMBL2063175 BXGC0014358 Betonyoside A C30H38O16 OPDKYSOLCSZWCM-SPXXLUKTSA-N OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-19(35)15-5-7-16(32)18(34)10-15)44-21(11-31)27(28)45-22(36)8-4-14-3-6-17(33)20(9-14)41-2/h3-10,13,19,21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,19?,21+,23-,24+,25+,26+,27+,28+,29+,30-/m [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 654.22 102000760 BXGC0014359 n.a C29H24O13 OQMUNTFARKWJSI-RKVVMDMESA-O OC[C@H]1O[C@@H](OC2=C(Oc3c4c2cc([o+]c4cc(c3)O)c2ccc(cc2)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H24O13/c30-10-21-24(36)25(37)26(38)29(41-21)42-28-15-9-18(11-1-3-13(31)4-2-11)39-19-7-14(32)8-20(22(15)19)40-27(28)12-5-16(33)23(35)17(34)6-12/h1-9,21,24-26,29-30,36-38H,10H2,(H4-,31,32,33,34,35)/p+1/t21-,24-,25+,26-,29+/m1/s1 582.14 BXGC0014360 1-[(2E,4E,6E)-7-(2-Thienyl)-2,4,6-Heptatrienoyl]-2,3-Dehydropiperidine C16H17NOS PQZFVGYQXOZIIR-DEVQJBAHSA-N O=C(N1CCCC=C1)/C=C/C=C/C=C/c1cccs1 InChI=1S/C16H17NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-6,8-12,14H,3,7,13H2/b2-1+,9-4+,11-5+ (2E,4E,6E)-1-(3,4-dihydro-2H-pyridin-1-yl)-7-thiophen-2-ylhepta-2,4,6-trien-1-one 271.1 73346583 CHEMBL2442638 BXGC0014361 n.a C24H37NO4 JIGBEEFQBURCMS-RQKDDVTJSA-N COC[C@]12CC[C@@H]([C@@]3(C2=CCC[C@]24[C@H]3C[C@@H](C4=O)[C@H](C2)OC)CN(C1)CC)OC InChI=1S/C24H37NO4/c1-5-25-13-22(15-27-2)10-8-20(29-4)24(14-25)18(22)7-6-9-23-12-17(28-3)16(21(23)26)11-19(23)24/h7,16-17,19-20H,5-6,8-15H2,1-4H3/t16-,17+,19-,20+,22+,23-,24-/m1/s1 403.27 BXGC0014362 (R)-(+)-fenchyl acetate C12H20O2 JUWUWIGZUVEFQB-VXFCFVAISA-N CC(=O)OC1[C@]2(C)CC[C@H](C1(C)C)C2 InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10?,12+/m0/s1 [(1S,4R)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 196.15 22831486 BXGC0014363 DimethyllithospermateB C38H34O16 DHYLGBJCEGEBGQ-QHIXFNMVSA-N COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)OC)Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C38H34O16/c1-50-36(47)29(15-18-3-8-22(39)26(43)13-18)52-31(46)12-7-20-5-11-25(42)35-32(20)33(34(54-35)21-6-10-24(41)28(45)17-21)38(49)53-30(37(48)51-2)16-19-4-9-23(40)27(44)14-19/h3-14,17,29-30,33-34,39-45H,15-16H2,1-2H3/b12-7+/t29-,30-,33+,34-/m [(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate 746.18 11422787 BXGC0014364 7beta-Hydroxyrutaecarpine C18H13N3O2 DPDVXGJNOSVWGA-OAHLLOKOSA-N O[C@@H]1Cc2c3ccccc3[nH]c2c2n1c(=O)c1ccccc1n2 InChI=1S/C18H13N3O2/c22-15-9-12-10-5-1-3-7-13(10)19-16(12)17-20-14-8-4-2-6-11(14)18(23)21(15)17/h1-8,15,19,22H,9H2/t15-/m1/s1 303.1 15225951 BXGC0014365 Machaeroceric acid C30H50O4 WBFQJRAHTVDUSX-AUWMGWOZSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H50O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31-32H,8-17H2,1-7H3,(H,33,34)/t18-,19+,20-,21+,22+,23+,27+,28-,29-,30+/m1/s1 (1S,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid 474.37 21604186 BXGC0014366 11alpha-Hydroxysaxitoxin C10H17N7O5 IQOJXRIZTPZJOY-LJRZAWCWSA-N N=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)O)C(=N)N[C@H]2COC(=N)O InChI=1S/C10H17N7O5/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6/h3-5,18,20-21H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t3-,4-,5-,9-/m0/s1 [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate 315.13 60135304 BXGC0014367 n.a C21H30O3 QAGRSHUMAXNJMZ-MCWKFYIRSA-N OC[C@]12CC[C@@H](CC1=CC[C@H]1[C@H]2CC[C@]2([C@@H]1CC=C2C(=O)C)C)O InChI=1S/C21H30O3/c1-13(23)17-5-6-18-16-4-3-14-11-15(24)7-10-21(14,12-22)19(16)8-9-20(17,18)2/h3,5,15-16,18-19,22,24H,4,6-12H2,1-2H3/t15-,16+,18+,19+,20+,21+/m0/s1 330.22 BXGC0014368 Arianacin C35H64O7 DRFBUADSYRWIKE-LKSAKRJGSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-12-11-13-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29-,30+,31+,32+,33+,34+/m0/s1 (2S)-2-methyl-4-[(2R,10S,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 596.47 10698768 CHEMBL500444 BXGC0014369 dichotomin J C35H48N6O7 XSRPBBXFWVVZRV-UXLLXDSKSA-N CC[C@H]([C@@H]1N=C(O)CN=C(O)[C@H](C)N=C(O)[C@@H](N=C([C@@H](N=C([C@@H](N=C1O)Cc1ccccc1)O)CC(C)C)O)Cc1ccc(cc1)O)C InChI=1S/C35H48N6O7/c1-6-21(4)30-35(48)40-28(17-23-10-8-7-9-11-23)34(47)38-26(16-20(2)3)33(46)39-27(18-24-12-14-25(42)15-13-24)32(45)37-22(5)31(44)36-19-29(43)41-30/h7-15,20-22,26-28,30,42H,6,16-19H2,1-5H3,(H,36,44)(H,37,45)(H,38,47)(H,39,46)(H,40,48)(H,4 (3S,6S,9S,12S,15S)-12-benzyl-15-[(2R)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone 664.36 44566559 CHEMBL500232 BXGC0014370 alpha-Humulenol acetate C17H26O2 OHQVPALDBPHRKN-KRGQLDPDSA-N CC(=O)O[C@@H]1CC(C)(C)/C=C/C/C(=C/CCC1=C)/C InChI=1S/C17H26O2/c1-13-8-6-10-14(2)16(19-15(3)18)12-17(4,5)11-7-9-13/h7-8,11,16H,2,6,9-10,12H2,1,3-5H3/b11-7+,13-8+/t16-/m1/s1 [(1R,4E,7E)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-yl] acetate 262.19 5318106 BXGC0014371 Bacosterol C29H50O HKYYLANUJNZBFK-CDFWENNQSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1C/C=C/[C@H]2/C(=C\C[C@@H]1C)/[C@@]1(C)CC[C@@H](C[C@@H]1CC2)O)C InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,16,20-27,30H,7,10-15,17-19H2,1-6H3/b9-8+,28-16+/t21-,22+,23-,24-,25+,26+,27-,29+/m1/s1 414.39 101389368 BXGC0014372 acteoside C29H36O15 FBSKJMQYURKNSU-RGPIVSQRSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H](C([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27?,28+,29-/m0/s1 [(2R,3R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 45358104 BXGC0014373 Taxezopidine J C35H42O10 CEAAWQZVSISBFI-RIFBCAEBSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C([C@]3(C[C@@H]1[C@@]2(C)CO3)O)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C35H42O10/c1-19-26(45-27(39)14-13-24-11-9-8-10-12-24)15-16-33(6)28(19)30(42-21(3)36)25-17-35(40)20(2)29(34(25,7)18-41-35)31(43-22(4)37)32(33)44-23(5)38/h8-14,25-26,28,30-32,40H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30+,31+,32-,33+,34+,35+/m0/s1 622.28 100952394 BXGC0014374 Laevigatin C C68H48O44 JTLKOBJLOBOCLO-CMZHIDETSA-N OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2Oc2cc(cc(c2O)O)C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@H]3[C@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)cc(O)c(c4O)O)O)O)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O InChI=1S/C68H48O44/c69-10-29-45(86)55-57(109-64(99)17-7-25(75)42(83)50(91)35(17)33-15(62(97)107-55)5-23(73)40(81)48(33)89)67(104-29)112-66(101)19-9-27(77)44(85)52(93)53(19)103-28-2-12(1-20(70)37(28)78)59(94)111-68-58-56(108-63(98)16-6-24(74)41(82)49(90)34 1568.15 16169194 BXGC0014375 hydroxylindestenolide C15H18O3 VMGUBSLDEXOUMH-GLQYFDAESA-N C=C1CC=C[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C InChI=1S/C15H18O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h4,6,11,17H,1,5,7-8H2,2-3H3/t11-,14+,15-/m0/s1 (4aS,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one 246.13 101938021 BXGC0014376 chilenine C20H17NO7 DJCOYPJXFKNBCF-UHFFFAOYSA-N COc1c(OC)ccc2c1C(=O)N1C2(O)C(=O)c2c(CC1)cc1c(c2)OCO1 InChI=1S/C20H17NO7/c1-25-13-4-3-12-16(17(13)26-2)19(23)21-6-5-10-7-14-15(28-9-27-14)8-11(10)18(22)20(12,21)24/h3-4,7-8,24H,5-6,9H2,1-2H3 383.1 11025386 BXGC0014377 4-hydroxyanthecotulide C15H20O4 FQUMNEMBNIZUPZ-OSTYMCCRSA-N O[C@H]([C@@H]1COC(=O)C1=C)/C=C(/CC(=O)C=C(C)C)\C InChI=1S/C15H20O4/c1-9(2)5-12(16)6-10(3)7-14(17)13-8-19-15(18)11(13)4/h5,7,13-14,17H,4,6,8H2,1-3H3/b10-7+/t13-,14+/m1/s1 (4S)-4-[(1S,2E)-1-hydroxy-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one 264.14 11708731 CHEMBL496444 BXGC0014378 Haploperoside C22H28O13 FCIZPHNZRNLUJD-HLUXVQISSA-N COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3/t8-,13+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1 500.15 21607625 CHEMBL1928410 BXGC0014379 (24E)-3alpha,27-Dihydroxycycloarta-24-ene-26-oic acid C30H48O4 YWPLTMNXKKXXII-CYWJYPAKSA-N OC/C(=C\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)C)/C(=O)O InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1 472.36 14314564 CHEMBL565135 BXGC0014380 n.a C31H22O9 NJQDJYRXLQEGRB-BJKOFHAPSA-N COc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C31H22O9/c1-12-6-16-24(18-10-14(40-2)11-22(35)28(18)30(37)26(16)20(33)7-12)23-15-4-3-5-19(32)25(15)29(36)27-17(23)8-13(31(38)39)9-21(27)34/h3-11,23-24,32-35H,1-2H3,(H,38,39)/t23-,24+/m0/s1 538.13 BXGC0014381 Senegin II C70H104O33 MRSHPDATVKYNQD-IKTZDINBSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)CO)[C@@H]([C@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O) InChI=1S/C70H104O33/c1-29-54(100-58-49(83)45(79)39(27-93-58)98-60-50(84)46(80)43(77)36(24-71)95-60)48(82)52(86)59(94-29)101-56-53(87)55(99-42(76)14-10-30-9-12-34(91-7)35(21-30)92-8)38(26-73)97-62(56)103-64(90)69-18-17-65(2,3)22-32(69)31-11-13-40-66(4)23-3 (3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphen 1472.65 101029447 BXGC0014382 longifolene C15H24 PDSNLYSELAIEBU-WOFVOEOOSA-N C=C1C2CCC3[C@@]1(C)CCCC(C23)(C)C InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11?,12?,13?,15-/m0/s1 204.19 16217634 BXGC0014383 Podoverin C C36H30O14 JTYQTVPZTBVCSU-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1CC=C(C)C)O)OC1(O)C(=O)c2c(O)cc(cc2OC1(O)c1ccc(cc1)O)O InChI=1S/C36H30O14/c1-16(2)4-9-21-22(32-33(47-3)31(43)28-23(40)12-19(38)14-26(28)48-32)10-11-25(30(21)42)49-36(46)34(44)29-24(41)13-20(39)15-27(29)50-35(36,45)17-5-7-18(37)8-6-17/h4-8,10-15,37-42,45-46H,9H2,1-3H3 3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one 686.16 13914153 BXGC0014384 gardenoside C17H24O11 XJMPAUZQVRGFRE-HPWCAOHFSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H]3[C@@H]2[C@@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17-/m0/s1 methyl (1R,4aR,7R,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 404.13 53297356 BXGC0014385 1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose C41H32O26 QJYNZEYHSMRWBK-HXSHIISNSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 940.12 9876301 CHEMBL206710 BXGC0014386 quebrachitol C7H14O6 DSCFFEYYQKSRSV-MBXCVVGISA-N COC1[C@H](O)[C@@H](O)C([C@@H]([C@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1 (1R,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 151108 BXGC0014387 Fagarsterol C30H50O MQYXUWHLBZFQQO-CDYUOMGPSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 426.39 11876093 BXGC0014388 n.a C32H52O6 WSRCYAVUDSOXNB-NPNFASJZSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@@H]1C(=O)C)C=O)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CC)O InChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,28-,29+,30-,31+,32+/m0/s1 532.38 BXGC0014389 Butylphthalide C12H14O2 HJXMNVQARNZTEE-LLVKDONJSA-N CCCC[C@H]1OC(=O)c2c1cccc2 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m1/s1 (3R)-3-butyl-3H-2-benzofuran-1-one 190.1 9990075 60939 CHEMBL249818 BXGC0014390 heitziethanoid A C44H80O3 XXNPILBXOYDBBZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(cc1)O InChI=1S/C44H80O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-44(46)47-41-40-42-36-38-43(45)39-37-42/h36-39,45H,2-35,40-41H2,1H3 2-(4-hydroxyphenyl)ethyl hexatriacontanoate 656.61 102420150 BXGC0014391 9-(1,3-Benzodioxole-5-yl)nona-2,4,8-trienoic acid isobutyl ester C20H24O4 UGIIJGKKURXGFX-FCGWLDPVSA-N CC(COC(=O)/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)C InChI=1S/C20H24O4/c1-16(2)14-22-20(21)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3/b6-4+,9-7+,10-8+ 328.17 10544266 CHEMBL2414120 BXGC0014392 fulvotomentoside A C58H94O26 UODCQSBZHQZMEW-NDVYAFTQSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)CO)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO) InChI=1S/C58H94O26/c1-24-34(64)37(67)41(71)48(77-24)83-46-44(81-47-40(70)35(65)27(62)21-75-47)28(63)22-76-51(46)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-50-43(73)39(69)45(30(20-60)79-50)8 [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan 1206.6 3081212 BXGC0014393 Pterosin D C15H20O3 FITSCHPIOGIYJY-ZDUSSCGKSA-N OCCc1c(C)cc2c(c1C)C(=O)C([C@H]2O)(C)C InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3/t13-/m0/s1 (3S)-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one 248.14 71361396 BXGC0014394 ginsenoside Rg1 C42H72O14 YURJSTAIMNSZAE-HHNZYBFYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+, (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a 800.49 441923 DB06750 CHEMBL501637 BXGC0014395 n.a C20H26O5 HIPQZGAHMOISRN-FOGDXZIMSA-N C/C=C(\C(=O)O[C@@H]1c2c(C)coc2C[C@@]23[C@@]1(C)[C@@H](C)CC[C@H]3O2)/CO InChI=1S/C20H26O5/c1-5-13(9-21)18(22)24-17-16-11(2)10-23-14(16)8-20-15(25-20)7-6-12(3)19(17,20)4/h5,10,12,15,17,21H,6-9H2,1-4H3/b13-5-/t12-,15+,17+,19-,20+/m0/s1 346.18 23627123 CHEMBL253775 BXGC0014396 glucoraphenin C12H21NO10S3 ZFLXCZJBYSPSKU-YZTZLAFVSA-N OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CC/C=C\S(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3-,13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z,1E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate 435.03 9548614 BXGC0014397 Mitissimol G C15H24O5 SSBCAWGUNPCQOK-QFKJDBPDSA-N O[C@@H]1C[C@](C)(O)C(=O)/C=C/C([C@@H]([C@@H]2[C@](C1)(C)O2)O)(C)C InChI=1S/C15H24O5/c1-13(2)6-5-10(17)14(3,19)7-9(16)8-15(4)12(20-15)11(13)18/h5-6,9,11-12,16,18-19H,7-8H2,1-4H3/b6-5+/t9-,11-,12-,14+,15-/m1/s1 (1R,2S,4E,7S,9R,11R)-2,7,9-trihydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one 284.16 102380141 BXGC0014398 Isopulegone C10H16O RMIANEGNSBUGDJ-DTWKUNHWSA-N C[C@H]1CC[C@@H](C(=O)C1)C(=C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 (2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one 152.12 6432305 BXGC0014399 CHUSHIZISINS A C19H22O6 YCPLFSHHVNUIPO-CJIROOEOSA-N OC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(cc1)O)O)CO InChI=1S/C19H22O6/c1-24-17-11-13(3-2-10-20)4-9-16(17)25-18(12-21)19(23)14-5-7-15(22)8-6-14/h2-9,11,18-23H,10,12H2,1H3/b3-2+/t18-,19-/m1/s1 (1R,2R)-1-(4-hydroxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol 346.14 42639496 CHEMBL552045 BXGC0014400 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-GEBJGAAZSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2O)[C@H](OC3=O)CC(C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9?,10+,11+,15+,17?,18?,19-,20-/m1/s1 424.14 24883993 BXGC0014401 Methyl behenate C23H46O2 QSQLTHHMFHEFIY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OC InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3 methyl docosanoate 354.35 13584 BXGC0014402 n.a C39H62O13 GHUUTEXYFBCKSM-RGVGNBCESA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)50-36-34(32(45)30(43)26(15-40)49-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3/t17-,18+,19+,21-,22+,23-,24+, 738.42 BXGC0014403 n.a C48H74O19 UODGLRPIXDWIGM-AIQCNSNLSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)C1=CC(=O)O[C@@H]1C InChI=1S/C48H74O19/c1-21-28(15-35(51)59-21)47(5)13-12-27-26(45(47)55)11-10-25-14-30(29(50)19-48(25,27)6)63-36-16-31(56-7)42(22(2)60-36)65-37-17-32(57-8)43(23(3)61-37)66-38-18-33(58-9)44(24(4)62-38)67-46-41(54)40(53)39(52)34(20-49)64-46/h10,15,21-24,26-27, (2R)-3-[(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]ox 954.48 25232022 BXGC0014404 n.a C23H26O11 JXTROYJRNXSSKW-MPDLKKQMSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@@H]3[C@H]([C@@H]1O)O)C)O)C InChI=1S/C23H26O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,12,14-18,25,27-28H,5,7H2,1-4H3/t12-,14-,15-,16+,17-,18+,21+,22-,23+/m1/s1 478.15 BXGC0014405 Gluconapin C11H19NO9S2 PLYQBXHVYUJNQB-IIPHORNXSA-M C=CCC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino] sulfate 372.04 20843338 BXGC0014406 3-butenyl glucosinolate C11H19NO9S2 PLYQBXHVYUJNQB-IIPHORNXSA-N C=CCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxypent-4-enimidothioate 373.05 5484740 BXGC0014407 tatridin B C15H20O4 KNEQPJSDSYNUHP-RFPYWGSLSA-N C/C/1=C\[C@@H](O)[C@H]2[C@H](CC(=C)[C@@H](CC1)O)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1 (3aS,4R,5E,9R,11aS)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one 264.14 14191260 CHEMBL191412 BXGC0014408 Thaliglucine C21H21NO4 QWQBCZNSORFDRC-UHFFFAOYSA-N COc1cc(CCN(C)C)c2c3c1OCc1c3c(cc2)cc2c1OCO2 InChI=1S/C21H21NO4/c1-22(2)7-6-12-8-16(23-3)21-19-14(12)5-4-13-9-17-20(26-11-25-17)15(10-24-21)18(13)19/h4-5,8-9H,6-7,10-11H2,1-3H3 351.15 15726909 BXGC0014409 ledol C15H26O AYXPYQRXGNDJFU-JDQINNIXSA-N C[C@H]1CCC2C1C1C(C1(C)C)CC[C@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10?,11?,12?,13?,15-/m0/s1 (4S,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 6432561 BXGC0014410 1-Hydroxy-2,3-dimethoxy-9H-xanthen-9-one C15H12O5 BQJUODDGBIJUDP-UHFFFAOYSA-N COc1cc2oc3ccccc3c(=O)c2c(c1OC)O InChI=1S/C15H12O5/c1-18-11-7-10-12(14(17)15(11)19-2)13(16)8-5-3-4-6-9(8)20-10/h3-7,17H,1-2H3 1-hydroxy-2,3-dimethoxyxanthen-9-one 272.07 71439574 BXGC0014411 (1R)-3,4-Dihydro-7,9-dimethoxy-6-hydroxy-1beta,3beta-dimethyl-1H-naphtho[2,3-c]pyran-5,10-dione C17H18O6 WHBCVTVKNXFICH-JGVFFNPUSA-N COc1cc(OC)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C1)C InChI=1S/C17H18O6/c1-7-5-9-12(8(2)23-7)17(20)13-10(21-3)6-11(22-4)16(19)14(13)15(9)18/h6-8,19H,5H2,1-4H3/t7-,8+/m0/s1 (1R,3S)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione 318.11 101418259 BXGC0014412 Flavosativaside C27H30O15 FYTOTHFWELWOCG-MRKHJIBXSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15?,16?,19-,20-,21+,22+,23?,25+,26?,27+/m1/s1 8-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 44257704 BXGC0014413 Pyrrolnitrin C10H6Cl2N2O2 QJBZDBLBQWFTPZ-UHFFFAOYSA-N Clc1c[nH]cc1c1cccc(c1N(=O)=O)Cl InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole 255.98 13916 CHEMBL97972 BXGC0014414 alpha-Inosine C10H12N4O5 UGQMRVRMYYASKQ-CRKDRTNXSA-N OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10+/m1/s1 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one 268.08 135604773 BXGC0014415 n.a C21H25N3O3 BHDJFTZFEZMCON-DQRAZIAOSA-N COc1ccc(cc1)Cc1n(C)c(=N)n(c1Cc1ccc(c(c1)O)OC)C InChI=1S/C21H25N3O3/c1-23-17(11-14-5-8-16(26-3)9-6-14)18(24(2)21(23)22)12-15-7-10-20(27-4)19(25)13-15/h5-10,13,22,25H,11-12H2,1-4H3/b22-21- 367.19 BXGC0014416 Margaric acid C17H34O2 KEMQGTRYUADPNZ-SJPDSGJFSA-N CCCCCCCCCCCCCCCC[11C](=O)O InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/i17-1 heptadecanoic acid 270.26 11161537 BXGC0014417 30-Hydroxygambogic acid C38H44O9 MNNVIONVHRRQPF-ALBYCIQPSA-N OC/C(=C/C[C@@]12OC([C@H]3[C@]41Oc1c(CC=C(C)C)c5O[C@](C)(CCC=C(C)C)C=Cc5c(c1C(=O)C4=C[C@@H](C2=O)C3)O)(C)C)/C(=O)O InChI=1S/C38H44O9/c1-20(2)9-8-14-36(7)15-13-24-29(40)28-30(41)26-17-23-18-27-35(5,6)47-37(33(23)42,16-12-22(19-39)34(43)44)38(26,27)46-32(28)25(31(24)45-36)11-10-21(3)4/h9-10,12-13,15,17,23,27,39-40H,8,11,14,16,18-19H2,1-7H3,(H,43,44)/b22-12-/t23-,27+,36- 644.3 102402040 BXGC0014418 n.a C39H41NO12 VSEGGASILQCUMU-NEHWFWQVSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3C[C@@]2([C@@]([C@H]1OC(=O)C)(C)O)OC3(C)C InChI=1S/C39H41NO12/c1-22(41)47-29-31(51-35(45)26-18-13-19-40-21-26)37(5)30(50-34(44)25-16-11-8-12-17-25)28(49-33(43)24-14-9-7-10-15-24)27-20-39(37,52-36(27,3)4)38(6,46)32(29)48-23(2)42/h7-19,21,27-32,46H,20H2,1-6H3/t27-,28-,29-,30-,31-,32-,37+,38-,39+/m0 715.26 11072585 BXGC0014419 24(S)-Pseudoginsenoside-F11 C42H72O14 JBGYSAVRIDZNKA-RQTVOIONSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)C([C@@]4(C2C(C)(C)[C@@H](O)CC4)C)C[C@H](C2[C@@]3(C)CCC2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20?,21+,22-,23+,24?,25 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy- 800.49 44144329 BXGC0014420 (8z,11z)-8,11-heptadecadienal C17H30O JEBIMSVVDVTZIY-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCC=O InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6+,10-9+ (8E,11E)-heptadeca-8,11-dienal 250.23 14543488 BXGC0014421 (-)-Bisdechlorogeodin C17H14O7 JCMPRFCVZKOFIT-QGZVFWFLSA-N COC(=O)C1=CC(=O)C=C([C@@]21Oc1c(C2=O)c(O)cc(c1)C)OC InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1 methyl (2R)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate 330.07 6857341 BXGC0014422 n.a C44H78O2 BHGYUIZFHKUJAB-GJEPIYPISA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@H]3[C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35+,37-,38+,39+,40+,41-,43-,44+/m0/s1 638.6 BXGC0014423 Columbianadin C19H20O5 JRIBPWOXWIRQOQ-UHFFFAOYSA-N CC=C(C(=O)OC(C1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C)C InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3 2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl 2-methylbut-2-enoate 328.13 53399217 BXGC0014424 2,6-Dimethoxyhydroquinone C8H10O4 GXAVBFNRWXCOPY-UHFFFAOYSA-N COc1cc(O)cc(c1O)OC InChI=1S/C8H10O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4,9-10H,1-2H3 2,6-dimethoxybenzene-1,4-diol 170.06 96038 KIB BXGC0014425 Securixanthone B C15H12O5 MFXGHYSTFDEGTO-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)c1c(o2)c(O)c(cc1)OC InChI=1S/C15H12O5/c1-18-8-3-5-11-10(7-8)13(16)9-4-6-12(19-2)14(17)15(9)20-11/h3-7,17H,1-2H3 5-hydroxy-2,6-dimethoxyxanthen-9-one 272.07 12133313 BXGC0014426 (1S)-bornane-2,5-dione C10H14O2 UDIUFGIXIGLRSM-LHLIQPBNSA-N O=C1C[C@]2(C([C@@H]1CC2=O)(C)C)C InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1 (1S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione 166.1 6971265 BXGC0014427 n.a C33H44O4 JKKWXFYURXPBFN-LGMAGDAQSA-N C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)O[C@]1(C)CCC[C@]2([C@@H]1C[C@@H](CC2)C(O)(C)C)C)O InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29+,32-,33-/m1/s1 504.32 BXGC0014428 Chinensinaphthol Methyl Ether C22H18O7 SFPLCCUNXOBTQY-UHFFFAOYSA-N COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)OC InChI=1S/C22H18O7/c1-24-15-5-4-11(6-16(15)25-2)19-12-7-17-18(29-10-28-17)8-13(12)21(26-3)14-9-27-22(23)20(14)19/h4-8H,9-10H2,1-3H3 9-(3,4-dimethoxyphenyl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 394.11 5315828 CHEMBL510411 BXGC0014429 holothurin A C54H86O27S.Na KXDQPKMJSMCBEY-VOFJYVFSSA-M OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@H]2C3=C[C@H](O)[C@]34[C@@]2(C)CC[C@]4(O)[C@](OC3=O)(C)[C@@H]2CCC(O2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@ InChI=1S/C54H86O27S.Na/c1-22-39(76-45-38(64)41(33(59)26(20-56)74-45)77-44-37(63)40(70-9)32(58)25(19-55)73-44)35(61)36(62)43(72-22)78-42-34(60)27(81-82(67,68)69)21-71-46(42)75-30-13-15-50(6)24-18-29(57)54-47(65)80-52(8,31-12-14-48(2,3)79-31)53(54,66)17-16- 1197.5 23675050 BXGC0014430 (Z)-1-(2,4-Dihydroxyphenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One C15H12O4 DXDRHHKMWQZJHT-BAQGIRSFSA-N Oc1ccc(cc1)/C=C\C(=O)c1ccc(cc1O)O InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3- (Z)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 256.07 6603886 CHEMBL1395334 BXGC0014431 n.a C28H38O5 OYVIFQCKJVUHRE-PCYQIRQTSA-N CC(=O)Oc1ccc2c(c1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O InChI=1S/C28H38O5/c1-17(29)32-19-7-8-20-18(15-19)16-23-26(3)13-9-22-25(2,11-6-12-27(22,4)24(30)31)21(26)10-14-28(23,5)33-20/h7-8,15,21-23H,6,9-14,16H2,1-5H3,(H,30,31)/t21-,22-,23+,25-,26-,27+,28+/m1/s1 454.27 21628397 BXGC0014432 angoroside C C36H48O19 KLQXMRBGMLHBBQ-SHXUUDSFSA-N COc1ccc(cc1O)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-, [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.28 102309024 BXGC0014433 n.a C49H78O19 PYRYQDQZMLGNFX-UNZXRYGNSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-36(59)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-38(34(57)33(56)37(66-42)39(60)62-8)67-40-35(58)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,5 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5- 970.51 21669007 BXGC0014434 ginsenoside R1 C47H80O18 LLPWNQMSUYAGQI-IOGAVWHUSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1 (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahyd 932.53 90658963 BXGC0014435 F-Gitonin C50H82O23 AULWDENWMBJIIQ-KHXIKGBRSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1 InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-6 1050.52 44559009 CHEMBL510031 BXGC0014436 Bissecotanapartholide C15H18O5 VNOAOFGIURPXMV-HHAVJRIZSA-N O=C(C[C@@H]1OC(=O)C(=C)[C@@H]1CCC(=O)C)/C=C/C(=O)C InChI=1S/C15H18O5/c1-9(16)4-6-12(18)8-14-13(7-5-10(2)17)11(3)15(19)20-14/h4,6,13-14H,3,5,7-8H2,1-2H3/b6-4+/t13-,14-/m0/s1 (E)-1-[(2S,3S)-4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]hex-3-ene-2,5-dione 278.12 101317829 BXGC0014437 isorhamnetin 3-O-robinobioside C28H32O16 UIDGLYUNOUKLBM-IDQQZYJHSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28?/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 5491808 BXGC0014438 heteratisine C22H33NO5 YPSAOPXJHSESSR-AGBQGJAZSA-N CO[C@H]1CC[C@@]2([C@@H]3[C@]41C(N(C2)CC)[C@H]([C@H]3O)[C@@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)O)C InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16+,17+,18?,20-,21+,22-/m0/s1 391.24 73527 CHEMBL4070917 BXGC0014439 Oil, [cashew] C22H32O3 KAOMOVYHGLSFHQ-AOSYACOCSA-N CCC/C=C/C/C=C/CCCCCCCc1cccc(c1C(=O)O)O InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h4-5,7-8,15,17-18,23H,2-3,6,9-14,16H2,1H3,(H,24,25)/b5-4+,8-7+ 2-hydroxy-6-[(8E,11E)-pentadeca-8,11-dienyl]benzoic acid 344.24 9833719 50248617 CHEMBL465536 BXGC0014440 nonyl propan-2-yl sulfite C12H26O3S VNJPNCNTXDKLLQ-UHFFFAOYSA-N CCCCCCCCCOS(=O)OC(C)C InChI=1S/C12H26O3S/c1-4-5-6-7-8-9-10-11-14-16(13)15-12(2)3/h12H,4-11H2,1-3H3 nonyl propan-2-yl sulfite 250.16 6420392 BXGC0014441 Isobaimuxinol C15H26O2 YBLZTLDYFAHJHH-UXOAXIEHSA-N OC[C@H]1CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C InChI=1S/C15H26O2/c1-13(2)11-6-8-14(3)7-4-5-12(10-16)15(14,9-11)17-13/h11-12,16H,4-10H2,1-3H3/t11-,12-,14+,15+/m1/s1 238.19 10955627 BXGC0014442 Boehmenan C40H40O12 OVFZHMPISOASDF-CIQYAKOOSA-N COc1cc(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1 3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 712.25 5274624 CHEMBL3589242 BXGC0014443 (-)-Pinoresinol C20H22O6 HGXBRUKMWQGOIE-FEBSWUBLSA-N COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m0/s1 4-[(3R,3aR,6R,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 358.14 12309637 50292291 CHEMBL460862 BXGC0014444 Moxartenolide C20H22O5 SOUHOZAOAMAEFT-WOVTZIKDSA-N C/C=C(/C(=O)O[C@@H]1CC(=C2[C@@H]([C@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2=O)C)C)\C InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,14,16-18H,5,8H2,1-4H3/b9-6+/t14-,16+,17-,18+/m1/s1 [(3aR,4R,9aS,9bS)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 342.15 10043003 BXGC0014445 pelargonidin-3-glucoside C21H20O10 ABVCUBUIXWJYSE-GQUPQBGVSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 434.12 443648 BXGC0014446 3beta-[2-O-(alpha-L-Rhamnopyranosyl)-4-O-[4-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-alpha-L-arabinopyranosyloxy]-23-hydroxylupan-20(29)-en-28-oic acid 6-O-[4-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl ester C71H116O36 NWWQLXKEDLLKBI-JXJHENQESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@ InChI=1S/C71H116O36/c1-25(2)28-11-16-71(66(93)107-64-53(90)47(84)42(79)33(101-64)22-94-59-54(91)48(85)56(31(20-73)99-59)104-60-50(87)44(81)39(76)26(3)96-60)18-17-69(7)29(38(28)71)9-10-36-67(5)14-13-37(68(6,24-75)35(67)12-15-70(36,69)8)103-65-58(106-61-51( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-5-[(2R,3R,4R,5 1544.72 10866203 CHEMBL525219 BXGC0014447 ERYCIBOSIDE H C28H36O15 TVAHNFDKASHXMI-XEMUPYRWSA-N COc1cc(cc(c1O)OC)C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O15/c1-37-17-9-15(10-18(38-2)20(17)30)25(35)41-12-28(36)13-42-27(24(28)34)40-11-19-21(31)22(32)23(33)26(43-19)39-8-7-14-3-5-16(29)6-4-14/h3-6,9-10,19,21-24,26-27,29-34,36H,7-8,11-13H2,1-2H3/t19-,21-,22+,23-,24+,26-,27-,28-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 612.21 46185079 CHEMBL1076762 BXGC0014448 n.a C15H19ClO2 PIZARWYEACWLJN-OAHLLOKOSA-N ClCCc1c(C)cc2c(c1C)C(=O)[C@@](C2)(C)CO InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3/t15-/m1/s1 266.11 BXGC0014449 Murrayaquinone A C13H9NO2 XJTABSPWPMYLQX-UHFFFAOYSA-N CC1=CC(=O)c2c(C1=O)c1ccccc1[nH]2 InChI=1S/C13H9NO2/c1-7-6-10(15)12-11(13(7)16)8-4-2-3-5-9(8)14-12/h2-6,14H,1H3 3-methyl-9H-carbazole-1,4-dione 211.06 127481 CHEMBL396171 BXGC0014450 n.a C17H14O9 HMPIRSTVLSNKFC-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2c(OC)c(O)cc(c2c(=O)c1O)O InChI=1S/C17H14O9/c1-24-15-8(19)3-6(4-9(15)20)14-13(23)12(22)11-7(18)5-10(21)16(25-2)17(11)26-14/h3-5,18-21,23H,1-2H3 362.06 BXGC0014451 tagatose C6H12O6 LKDRXBCSQODPBY-OEXCPVAWSA-N OCC1(O)OC[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 (3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 439312 BXGC0014452 n.a C39H56O4 NMWHNQAIHFWROQ-SFUHESHGSA-N CC[C@H](C(C)C)/C=C\[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C=C/c1ccc(c(c1)OC)O)C InChI=1S/C39H56O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h9-13,17-18,23,25-26,28,30-34,40H,8,14-16,19-22,24H2,1-7H3/b12-9-,18-11+/t26-,28-,30-,31-,32+,33+,34- 588.42 BXGC0014453 n.a C32H38O8 NFDTXVLEKTXJLR-AHIAIQFDSA-N CC(=O)O[C@H]1C[C@@](C)(O)C2=C([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@]1(C[C@H]2C[C@@]21C(=O)O[C@H]1[C@H]2CCC(=C2[C@@H]1C(=CC2=O)C)C)C InChI=1S/C32H38O8/c1-13-7-8-18-26(22-14(2)9-19(34)21(13)22)40-29(36)32(18)11-17-10-30(32,5)25-24(17)31(6,37)12-20(38-16(4)33)23-15(3)28(35)39-27(23)25/h9,15,17-18,20,22-23,26-27,37H,7-8,10-12H2,1-6H3/t15-,17-,18+,20-,22-,23+,26-,27-,30-,31+,32-/m0/s1 550.26 BXGC0014454 Beta-Peltatin A C22H22O8 HLBPOYVRLSXWJJ-PDSMFRHLSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1 (5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 414.13 92122 CHEMBL97543 BXGC0014455 Fanchinin C38H42N2O6 WVTKBKWTSCPRNU-KYJUHHDHSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 622.3 73078 DB14066 CHEMBL176045 BXGC0014456 Luteolin 8-C-E-propenoic acid C18H12O8 DBBLAWYMYVZKML-DUXPYHPUSA-N OC(=O)/C=C/c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C18H12O8/c19-10-3-1-8(5-12(10)21)15-7-14(23)17-13(22)6-11(20)9(18(17)26-15)2-4-16(24)25/h1-7,19-22H,(H,24,25)/b4-2+ (E)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]prop-2-enoic acid 356.05 16109839 BXGC0014457 n.a C59H100O27 IWDYQBDCEDNTDP-DTDDRWNLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1 InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81- 1240.65 BXGC0014458 Hasmigone C11H18O RCJIQNYPBKOVOC-ONEGZZNKSA-N CC/C=C/CCC1CCCC1=O InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h3-4,10H,2,5-9H2,1H3/b4-3+ 2-[(E)-hex-3-enyl]cyclopentan-1-one 166.14 6437472 BXGC0014459 n.a C22H33NO6S WRXFITZUJCADEK-AYEQULFCSA-N C/C(=C\COc1ccc(cc1)CCN=C(/C=C/S(=O)(=O)C)O)/CC[C@@H](C(O)(C)C)O InChI=1S/C22H33NO6S/c1-17(5-10-20(24)22(2,3)26)12-15-29-19-8-6-18(7-9-19)11-14-23-21(25)13-16-30(4,27)28/h6-9,12-13,16,20,24,26H,5,10-11,14-15H2,1-4H3,(H,23,25)/b16-13+,17-12+/t20-/m0/s1 439.2 BXGC0014460 Isoetin C15H10O7 DSNIERNBMAVNJI-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(cc1O)O InChI=1S/C15H10O7/c16-6-1-11(20)15-12(21)5-13(22-14(15)2-6)7-3-9(18)10(19)4-8(7)17/h1-5,16-20H 5,7-dihydroxy-2-(2,4,5-trihydroxyphenyl)chromen-4-one 302.04 5281649 BXGC0014461 n.a C22H34N2 CUBFRIYMPHETLI-JWZGKWLQSA-N CNC1=CC2=CC[C@@H]3[C@H]([C@]2(CC1)C)CC[C@]12[C@H]3CC[C@@H]2[C@@H](NC1)C InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,12,14,17-20,23-24H,5-11,13H2,1-3H3/t14-,17+,18+,19+,20-,21-,22-/m0/s1 326.27 BXGC0014462 Salvianolic acid D C20H18O10 KFCMFABBVSIHTB-UHFFFAOYSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1CC(=O)O)O)O InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29) 2-[3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid 418.09 73060756 BXGC0014463 Bikhaconitine C36H51NO11 CYIFGHJXUWZGSW-GRXCUHEDSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccc(c(c2)OC)OC)([C@H](C1)OC)O)OC(=O)C)OC InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27+,28+,29-,30?, 673.35 441713 BXGC0014464 Cynaroside C21H20O11 PEFNSGRTCBGNAN-OBJCFNGXSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18+,19+,20-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 5488493 BXGC0014465 Erybreadin B C25H26O4 XDRMVDDOBVPELW-CYFREDJKSA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C)C InChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1 390.18 45268827 50311577 CHEMBL561967 BXGC0014466 Pancratistatin C14H15NO8 VREZDOWOLGNDPW-ALTGWBOUSA-N O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)N=C(c1c2cc2OCOc2c1O)O InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1 (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one 325.08 441597 CHEMBL419335 BXGC0014467 Carenolide N-3 C30H42O8 SEHQMXOXGIZASS-KMNGBJDXSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)C[C@@H]2[C@]3(O2)C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H42O8/c1-16-25(32)20(33-4)13-24(35-16)36-19-6-8-26(2)17(11-19)5-10-28-21(26)7-9-27(3)29(28,38-28)14-22-30(27,37-22)18-12-23(31)34-15-18/h12,16-17,19-22,24-25,32H,5-11,13-15H2,1-4H3/t16-,17-,19+,20-,21-,22-,24+,25+,26+,27+,28+,29-,30-/m1/s1 530.29 16756312 CHEMBL229203 BXGC0014468 Artanomalide B C15H19ClO5 LSJACVRYYGZXIP-CJGKHJOQSA-N O=C1O[C@H]2[C@H](C1=C)CC[C@]([C@]13[C@@H]2[C@@](C)(O)[C@H]([C@@H]3O1)Cl)(C)O InChI=1S/C15H19ClO5/c1-6-7-4-5-13(2,18)15-9(8(7)20-12(6)17)14(3,19)10(16)11(15)21-15/h7-11,18-19H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11-,13-,14+,15+/m0/s1 314.09 44627810 CHEMBL1087258 BXGC0014469 n.a C48H34O30 MXPVONABFFZUDO-PIDGNOCJSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O InChI=1S/C48H34O30/c49-18-1-12(2-19(50)31(18)58)42(66)73-27-8-15(7-24(55)34(27)61)44(68)75-39-28-11-72-46(70)16-9-25(56)35(62)37(64)29(16)30-17(10-26(57)36(63)38(30)65)47(71)76-40(39)41(77-43(67)13-3-20(51)32(59)21(52)4-13)48(74-28)78-45(69)14-5-22(53)33( 1090.11 BXGC0014470 (3R)-(?)-8,9-Dimethoxygeibalansine C17H21NO5 BGCOBBAEYCPRSW-GFCCVEGCSA-N COc1c2C[C@@H](O)C(Oc2nc2c1ccc(c2OC)OC)(C)C InChI=1S/C17H21NO5/c1-17(2)12(19)8-10-14(21-4)9-6-7-11(20-3)15(22-5)13(9)18-16(10)23-17/h6-7,12,19H,8H2,1-5H3/t12-/m1/s1 (3R)-5,8,9-trimethoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-3-ol 319.14 101132831 BXGC0014471 Isopaynantheine C23H28N2O4 JGZKIGWXPPFMRG-CGJCNEAHSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19+/m0/s1 methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 396.2 101804033 BXGC0014472 n.a C20H20O5 YWINIKYRUNUZAA-UHFFFAOYSA-N COc1c2CCC(Oc2cc2c1cc(o2)c1ccc(cc1O)O)(C)C InChI=1S/C20H20O5/c1-20(2)7-6-13-18(25-20)10-17-14(19(13)23-3)9-16(24-17)12-5-4-11(21)8-15(12)22/h4-5,8-10,21-22H,6-7H2,1-3H3 4-(4-methoxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)benzene-1,3-diol 340.13 53234293 BXGC0014473 Lucidin-3-primveroside C26H28O14 NVKNRXOMCYTFJF-MFGUGJPBSA-N OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26+/m1/s1 1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione 564.15 148037 BXGC0014474 Griseoluteic acid C15H12N2O4 TVCSLGBWHLPONF-UHFFFAOYSA-N COc1ccc(c2c1nc1c(n2)cccc1C(=O)O)CO InChI=1S/C15H12N2O4/c1-21-11-6-5-8(7-18)12-14(11)17-13-9(15(19)20)3-2-4-10(13)16-12/h2-6,18H,7H2,1H3,(H,19,20) 6-(hydroxymethyl)-9-methoxyphenazine-1-carboxylic acid 284.08 120266 BXGC0014475 n.a C10H18O2 MWYYRAMJPYBQNL-XZLDQRQTSA-N OC/C(=C\[C@@H](C(C=C)(C)C)O)/C InChI=1S/C10H18O2/c1-5-10(3,4)9(12)6-8(2)7-11/h5-6,9,11-12H,1,7H2,2-4H3/b8-6-/t9-/m0/s1 170.13 BXGC0014476 Isoshyobunone C15H24O YMIHAYABXZORPU-SWLSCSKDSA-N C=C[C@]1(C)CC[C@H](C(=O)C1=C(C)C)C(C)C InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1 (3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one 220.18 5318673 CHEMBL1814554 BXGC0014477 Pseudowiddrene C15H24 HIGJBMFZAPBLEG-OAHLLOKOSA-N CC1=CC[C@@]2(C(=CCCC2(C)C)CC1)C InChI=1S/C15H24/c1-12-7-8-13-6-5-10-14(2,3)15(13,4)11-9-12/h6,9H,5,7-8,10-11H2,1-4H3/t15-/m1/s1 (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene 204.19 15409431 BXGC0014478 n.a C20H30O8 BDZHFCAKQIOKHS-LPOBFPNRSA-N CC(CC(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)(O)[C@@](C[C@@H]3O2)(C)O)C InChI=1S/C20H30O8/c1-9(2)6-13(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)15-14(11)10(3)16(22)27-15/h9-12,14-15,23-25H,6-8H2,1-5H3/t10-,11-,12-,14+,15-,17-,18+,19+,20+/m0/s1 398.19 BXGC0014479 2-pentanoylbenzoic acid C12H14O3 SWAMOIJQDQZLRX-UHFFFAOYSA-N CCCCC(=O)c1ccccc1C(=O)O InChI=1S/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15) 2-pentanoylbenzoic acid 206.09 5315165 BXGC0014480 Methyl caffeate C10H10O4 OCNYGKNIVPVPPX-UHFFFAOYSA-N COC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3 methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate 194.06 92202 BXGC0014481 Guayadequiene C21H20O6 ZNFNVULJMPXOPE-UHFFFAOYSA-N COc1cc(ccc1OC)CC1=C(COC1=O)Cc1ccc2c(c1)OCO2 InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2H-furan-5-one 368.13 10523042 BXGC0014482 Lobelanidin C22H29NO2 OWGJQNXIWMMDTH-ZDNVTZCJSA-N O[C@H](c1ccccc1)C[C@H]1CCC[C@H](N1C)C[C@H](c1ccccc1)O InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21+,22- (1R)-2-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol 339.22 12018179 BXGC0014483 salvinone C18H20O2 ABHIZICAJIIGDO-UHFFFAOYSA-N CC(=O)c1cc2ccc3c(c2cc1O)CCCC3(C)C InChI=1S/C18H20O2/c1-11(19)14-9-12-6-7-16-13(15(12)10-17(14)20)5-4-8-18(16,2)3/h6-7,9-10,20H,4-5,8H2,1-3H3 1-(3-hydroxy-8,8-dimethyl-6,7-dihydro-5H-phenanthren-2-yl)ethanone 268.15 130233 BXGC0014484 Mukurozisaponin E1 C48H76O17 ZIRMNOUZKRFCMK-FSUXQQLDSA-N OCC1(C)C(CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)C)O)O)O InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10- 10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropic 924.51 6325708 BXGC0014485 Calamene C15H22 LVIDDMJSLAVTSZ-UHFFFAOYSA-N CC1CCc2c(C1)c(ccc2C)C(C)C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8,10-11H,5,7,9H2,1-4H3 2,5-dimethyl-8-propan-2-yl-1,2,3,4-tetrahydronaphthalene 202.17 518975 BXGC0014486 soya-cerebroside I C40H75NO9 HOMYIYLRRDTKAA-HIMJKWBMSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+, (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide 713.54 11104507 CHEMBL4203036 BXGC0014487 (Z)-4''-Methoxyglobularimin C25H32O13 UHDGRSJULUZYEF-STXKCDATSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@](O)(COC(=O)/C=C\c2ccc(cc2)OC)[C@@H]([C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O13/c1-34-13-5-2-12(3-6-13)4-7-16(27)36-11-25(33)17-14(18(28)22(25)32)8-9-35-23(17)38-24-21(31)20(30)19(29)15(10-26)37-24/h2-9,14-15,17-24,26,28-33H,10-11H2,1H3/b7-4-/t14-,15-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1 [(1S,4aR,5S,6R,7S,7aS)-5,6,7-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (Z)-3-(4-methoxyphenyl)prop-2-enoate 540.18 100913916 BXGC0014488 STYRAXLIGNOLIDE D C26H32O11 FWRZDNFXFFWBGP-ZQJJHTFWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@H]2COC(=O)[C@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-33-19-9-14(3-5-17(19)28)8-16-15(12-35-25(16)32)7-13-4-6-18(20(10-13)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21-,22-,23+,24-,26-/m1/s1 (3S,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 520.19 11179934 CHEMBL519055 BXGC0014489 n.a C30H46O5 CWCIIDUCIPKOCX-QRRBEILSSA-N OC[C@@]12CC[C@](C[C@@H]2C2=CC(=O)[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C(=O)O InChI=1S/C30H46O5/c1-25(2)21-7-10-29(6)23(27(21,4)9-8-22(25)33)20(32)15-18-19-16-26(3,24(34)35)11-13-30(19,17-31)14-12-28(18,29)5/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21-,22+,23-,26+,27+,28-,29-,30-/m1/s1 486.33 BXGC0014490 (+)-Asarinol D C10H16O3 DZJPPPIUXJAURL-IONNQARKSA-N CC1=C[C@H](O)[C@H](C(CC1=O)(C)C)O InChI=1S/C10H16O3/c1-6-4-7(11)9(13)10(2,3)5-8(6)12/h4,7,9,11,13H,5H2,1-3H3/t7-,9+/m0/s1 (4S,5S)-4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-one 184.11 21631052 BXGC0014491 n.a C44H74O19 GIEIXMYQQSMFJG-NKRPKMHOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2C[C@H](C)[C@@]([C@H]3[C@@]2(C)C(=CCC3)C)(C)CC[C@](O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)(C=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O19/c1-10-42(7,63-41-35(55)37(27(47)21(5)57-41)62-39-32(52)29(49)26(46)20(4)56-39)14-15-43(8)19(3)16-25(44(9)18(2)12-11-13-24(43)44)60-38-34(54)31(51)36(22(6)58-38)61-40-33(53)30(50)28(48)23(17-45)59-40/h10,12,19-41,45-55H,1,11,13-17H2,2-9H 906.48 BXGC0014492 cocculolidine C15H19NO3 QVOZBDJFWDSZQW-WFASDCNBSA-N CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCC1=C3C(=O)OC1 InChI=1S/C15H19NO3/c1-18-12-3-2-11-5-7-16-6-4-10-9-19-14(17)13(10)15(11,16)8-12/h2,12H,3-9H2,1H3/t12-,15-/m0/s1 261.14 3084154 BXGC0014493 20(29)-Ene-30-Norhederagenin-3-O-Beta-D-Glucuronopyranosyl-28-O-Beta-D-Glucopyranoside C41H62O15 XZLYKCFSWUWOSX-GUZNCPQZSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C)C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H62O15/c1-19-8-13-41(36(52)56-34-30(48)27(45)26(44)22(17-42)53-34)15-14-39(4)20(21(41)16-19)6-7-24-37(2)11-10-25(38(3,18-43)23(37)9-12-40(24,39)5)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h6,21-32,34-35,42-49H,1,7-18H2,2-5H3,(H,50,51)/t21-,22+ (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 794.41 10819104 CHEMBL2043374 BXGC0014494 n.a C26H38O4 WDKAHRJFGRACDV-BYCYOMRWSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@@H]3OC(=O)C=C(C)C)C InChI=1S/C26H38O4/c1-16(2)14-21(27)30-22-17(3)18-8-9-20-24(4)11-7-12-25(5,23(28)29-6)19(24)10-13-26(20,22)15-18/h14,18-20,22H,3,7-13,15H2,1-2,4-6H3/t18-,19+,20+,22+,24-,25-,26-/m1/s1 414.28 BXGC0014495 5,6,7,8-Tetrahydro-8beta-(4-hydroxy-phenyl)-6beta,7alpha-dimethylnaphthalene-2-ol C18H20O2 SFHVHQMPRGEUDC-SOZUMNATSA-N Oc1ccc(cc1)[C@@H]1[C@@H](C)[C@H](C)Cc2c1cc(O)cc2 InChI=1S/C18H20O2/c1-11-9-14-5-8-16(20)10-17(14)18(12(11)2)13-3-6-15(19)7-4-13/h3-8,10-12,18-20H,9H2,1-2H3/t11-,12+,18+/m1/s1 (6R,7S,8S)-8-(4-hydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol 268.15 44450583 CHEMBL259174 BXGC0014496 Haemanthamine C17H19NO4 YGPRSGKVLATIHT-UQCMEYCASA-N CO[C@H]1C=C[C@]23[C@H](C1)N(C[C@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16+,17-/m0/s1 301.13 5281172 BXGC0014497 Hydroxylantolactone C15H20O3 FRNIMDDQCZHAFA-ARABLDOHSA-N O=C1OC2C(C1=C)C=C1[C@](C2)(C)[C@H](O)CC[C@@H]1C InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10?,12?,13+,15+/m0/s1 (5S,8R,8aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one 248.14 102032676 BXGC0014498 n.a C22H30O5 KLHULEAAWYWJOL-LBVXFGTMSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1[C@H](C2)O)O)(C)C InChI=1S/C22H30O5/c1-12-14-7-9-26-17(14)10-15-19(12)16(24)11-22(25)20(3,4)8-6-18(21(15,22)5)27-13(2)23/h7,9,15-16,18-19,24-25H,1,6,8,10-11H2,2-5H3/t15-,16-,18-,19-,21-,22+/m0/s1 374.21 BXGC0014499 Cibarian C12H18N2O12 PUSAAHYGRLPDMQ-UHFFFAOYSA-N O=C(OCC1OC(OC(=O)CCN(=O)=O)C(C(C1O)O)O)CCN(=O)=O InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2 [3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate 382.09 322363 BXGC0014500 n.a C38H50O6 WBBLTYZSPRMLOP-AJJSVUCYSA-N C/C(=C\C[C@]12C[C@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)/CCC=C(C)C InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)18-19-37-22-28(15-13-24(3)4)36(8,9)38(35(37)44,20-17-25(5)6)34(43)31(33(37)42)32(41)27-14-16-29(39)30(40)21-27/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/b26-18+/t28-,37-,38+/m0/s1 602.36 BXGC0014501 n.a C20H28O7 WTUJWAGXQOPSNS-WUMBSXJCSA-N OCC(=C)C(=O)O[C@H]1[C@@H](CC[C@@]2([C@@H]1C(=C)[C@@H](O)C[C@H]2O)C)C(=C)C(=O)OC InChI=1S/C20H28O7/c1-10(9-21)18(24)27-17-13(11(2)19(25)26-5)6-7-20(4)15(23)8-14(22)12(3)16(17)20/h13-17,21-23H,1-3,6-9H2,4-5H3/t13-,14-,15+,16+,17-,20-/m0/s1 380.18 BXGC0014502 Sarmentosumin B C43H36O8 JORUYFYWUGTBEB-KDXMTYKHSA-N Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)Cc1cc(ccc1O)Cc1ccccc1O InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-32-41(49)33(22-29-11-5-7-13-35(29)45)43-40(42(32)50)38(48)24-39(51-43)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1 (2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-8-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 680.24 56600475 CHEMBL1835963 BXGC0014503 (24R)-Tirucallane-7,9(11),25-triene-3beta,24-diol C30H48O2 KRWQHGRXPQWINO-GSNUFDMHSA-N O[C@@H](C(=C)C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H48O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h10,14,20-21,24-26,31-32H,1,9,11-13,15-18H2,2-8H3/t20-,21-,24+,25-,26-,28+,29-,30+/m0/s1 (3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol 440.37 44478678 CHEMBL1080795 BXGC0014504 n.a C30H50O XWMMEBCFHUKHEX-QGTGJCAVSA-N C=C1CC[C@]2([C@H]([C@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 426.39 BXGC0014505 4-Demethyl-Deoxypodophyllotoxin-4-O-Beta-D-Glucopyranoside C27H30O12 QMXNRLBPHJPLKV-QNRBAVQLSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2[C@H]3C(=O)OC[C@@H]3Cc3c2cc2OCOc2c3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O12/c1-33-17-5-12(6-18(34-2)25(17)39-27-24(31)23(30)22(29)19(8-28)38-27)20-14-7-16-15(36-10-37-16)4-11(14)3-13-9-35-26(32)21(13)20/h4-7,13,19-24,27-31H,3,8-10H2,1-2H3/t13-,19+,20+,21-,22+,23-,24+,27-/m0/s1 (5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 546.17 12311205 CHEMBL1778163 BXGC0014506 Aristololactam GII C16H11NO4 DHCQMPACRKPGAX-UHFFFAOYSA-N COc1cc2C(=Nc3c2c(c1O)c1cc(O)ccc1c3)O InChI=1S/C16H11NO4/c1-21-12-6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15(12)19/h2-6,18-19H,1H3,(H,17,20) 281.07 71573815 BXGC0014507 3beta-[2-O,4-O-Di(beta-D-glucopyranosyl)-beta-D-glucopyranuronosyloxy]oleana-12-ene-16alpha,21beta,22alpha,24,28-pentol 21-[(Z)-2-methyl-2-butenoate] C53H84O23 VCTRQTABKHTJAO-NZMKYMEGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1 InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)53(21-57)24(16-48(42,3)4)23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(53)58)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[( 1088.54 10606149 CHEMBL3357145 BXGC0014508 n.a C44H62N8O11 SATIISJKSAELDC-HPGCRTOESA-N CC(C[C@H]1N=C(O)[C@@H](N=C(c2ncccc2O)O)[C@@H](C)OC(=O)[C@H](c2ccccc2)N(C)C(=O)[C@@H](C)N=C([C@@H](N(C(=O)CN(C(=O)[C@@H]2N(C1=O)C[C@@H](C2)O)C)C)[C@@H](C(C)C)C)O)C InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H 878.45 BXGC0014509 (2S)-7-Methoxy-8-(3-Methoxy-3-Methylbut-1-Enyl)Flavanone C22H24O4 VGCABPVIACQUCY-SJFMBGHLSA-N COC(/C=C/c1c(OC)ccc2c1O[C@@H](CC2=O)c1ccccc1)(C)C InChI=1S/C22H24O4/c1-22(2,25-4)13-12-17-19(24-3)11-10-16-18(23)14-20(26-21(16)17)15-8-6-5-7-9-15/h5-13,20H,14H2,1-4H3/b13-12+/t20-/m0/s1 (2S)-7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one 352.17 73349082 CHEMBL2408953 BXGC0014510 Acuminatin C21H24O4 ITFKWUHXYCXXFF-DTTGGASTSA-N C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@H](O2)c1ccc(c(c1)OC)OC InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m0/s1 (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran 340.17 6442251 BXGC0014511 n.a C31H52O YNBJLDSWFGUFRT-MACLWNDOSA-N CC(=CCC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@]2(C)CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H52O/c1-21(2)10-9-11-22(3)23-12-15-28(7)27(23,6)18-19-31-20-30(31)17-14-25(32)26(4,5)24(30)13-16-29(28,31)8/h10,22-25,32H,9,11-20H2,1-8H3/t22-,23+,24-,25-,27+,28+,29-,30+,31-/m0/s1 440.4 BXGC0014512 Lonicerin C27H30O15 SHPPXMGVUDNKLV-KMFFXDMSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one 594.16 5282152 50242285 CHEMBL452979 BXGC0014513 Daphnezomine L methyl ester C23H35NO2 CPDMKDOXBXJZGN-QNWULWIJSA-N COC(=O)CC[C@]12C3=CCC[C@@H]3CC[C@H]3[C@]2(C)CC[C@@H]([C@H]1N=C3)C(C)C InChI=1S/C23H35NO2/c1-15(2)18-10-12-22(3)17-9-8-16-6-5-7-19(16)23(22,21(18)24-14-17)13-11-20(25)26-4/h7,14-18,21H,5-6,8-13H2,1-4H3/t16-,17-,18-,21-,22+,23+/m1/s1 357.27 46882263 CHEMBL1078305 BXGC0014514 n.a C22H26O4 PRQIQLZCTBYMPT-CDGFNDPUSA-N O=C(O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C)/C=C/C=C/c1ccc2c(c1)OCO2 InChI=1S/C22H26O4/c1-21(2)16-10-11-22(21,3)19(13-16)26-20(23)7-5-4-6-15-8-9-17-18(12-15)25-14-24-17/h4-9,12,16,19H,10-11,13-14H2,1-3H3/b6-4+,7-5+/t16-,19+,22+/m1/s1 354.18 BXGC0014515 Divaricatol C17H18O7 DJEFKGJBMQEDCR-AWEZNQCLSA-N OCc1cc(=O)c2c(o1)cc1c(c2O)C[C@@H](C(O1)(C)C)OC(=O)C InChI=1S/C17H18O7/c1-8(19)22-14-5-10-12(24-17(14,2)3)6-13-15(16(10)21)11(20)4-9(7-18)23-13/h4,6,14,18,21H,5,7H2,1-3H3/t14-/m0/s1 [(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate 334.11 9974111 BXGC0014516 5,7,4'-Trihydroxy-3,6,8,3',5'-pentamethoxyflavone C20H20O10 DOUSAHOSFHEMPA-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C20H20O10/c1-25-9-6-8(7-10(26-2)12(9)21)16-19(28-4)14(23)11-13(22)18(27-3)15(24)20(29-5)17(11)30-16/h6-7,21-22,24H,1-5H3 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,8-trimethoxychromen-4-one 420.11 21676159 BXGC0014517 Isozedoarondiol C15H24O3 TXIKNNOOLCGADE-JURCDPSOSA-N CC(=C1C[C@H]2[C@@H]([C@@](CC1=O)(C)O)CC[C@]2(C)O)C InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12-,14-,15-/m0/s1 (3S,3aS,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one 252.17 14632999 CHEMBL2332428 BXGC0014518 Odorobioside G C36H56O13 LBCSKUSUYQVKDB-FEFGAQLCSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24- 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenan 696.37 12313683 BXGC0014519 Aconitic Acid C6H6O6 GTZCVFVGUGFEME-UHFFFAOYSA-N OC(=O)CC(=CC(=O)O)C(=O)O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) prop-1-ene-1,2,3-tricarboxylic acid 174.02 309 BXGC0014520 n.a C20H20O13 AKXKFAIYNXRDEB-SVKXURNBSA-N O[C@@H]1[C@@H](O)[C@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]1O)Oc1ccc(c(c1)C(=O)O)O InChI=1S/C20H20O13/c21-10-2-1-8(5-9(10)18(28)29)32-20-17(27)16(26)15(25)13(33-20)6-31-19(30)7-3-11(22)14(24)12(23)4-7/h1-5,13,15-17,20-27H,6H2,(H,28,29)/t13-,15-,16+,17-,20-/m0/s1 468.09 BXGC0014521 1,3-Cyclopentadiene, 5,5-dimethyl-2-propyl- C10H16 DKACPYQJUACLSX-UHFFFAOYSA-N CCCC1=CC(C=C1)(C)C InChI=1S/C10H16/c1-4-5-9-6-7-10(2,3)8-9/h6-8H,4-5H2,1-3H3 5,5-dimethyl-2-propylcyclopenta-1,3-diene 136.13 572123 BXGC0014522 IKONNIKOSIDE I C21H18O12 ARCCSELFQKSKDR-ZFORQUDYSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O12/c22-8-4-2-1-3-7(8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 462.08 10183148 50250624 CHEMBL512609 BXGC0014523 8-Deoxy-14-dehydro-aconosine C22H33NO3 CWTDIQWAPGCRFL-GGBSZTFJSA-N CO[C@H]1CC2C3C(=O)C1CC3C13C4C2CC1[C@H](CN4CC)CCC3OC InChI=1S/C22H33NO3/c1-4-23-10-11-5-6-18(26-3)22-15(11)7-13(21(22)23)12-9-17(25-2)14-8-16(22)19(12)20(14)24/h11-19,21H,4-10H2,1-3H3/t11-,12?,13?,14?,15?,16?,17-,18?,19?,21?,22?/m0/s1 359.25 5316557 BXGC0014524 Bunkankasaponin D C60H92O24 ITXHQIBXMIMPJR-LVBDLZJESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)COC(=O)C)O)C)C InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)77-53(42(70)44(43)81-51(75)27(4)14-2)84-48-47(71)60(25-76-29(6)63)31(21-55(48,7)8)30-15-16-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)64)79-54-46(40(68)39(67)45(82-54)49(72)73)83-52-4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6 1196.6 70682127 CHEMBL2058437 BXGC0014525 n.a C17H24O VYFQRHHQNNXVTJ-DRMIUQBLSA-N CCCCCCC/C=C/[C@@H](C#CC#C/C=C\C)O InChI=1S/C17H24O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h4,6,14,16-18H,3,5,7,9-10,12H2,1-2H3/b6-4-,16-14+/t17-/m1/s1 244.18 BXGC0014526 n.a C22H28N2O5 ZKHAJCMSUJTTGZ-RUZTYMMISA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@H]1CC)CC[C@@]12C(=Nc2c1c(O)ccc2)O)/C(=O)CO InChI=1S/C22H28N2O5/c1-3-13-10-24-8-7-22(20-16(23-21(22)28)5-4-6-17(20)26)19(24)9-14(13)15(12-29-2)18(27)11-25/h4-6,12-14,19,25-26H,3,7-11H2,1-2H3,(H,23,28)/b15-12+/t13-,14+,19-,22+/m1/s1 400.2 BXGC0014527 n.a C36H54O10 NUSHOJSYOLRGAX-IIAUIHIBSA-N O=C[C@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t20-,21+,22-,23-,24+,25+,26-,27+,2 646.37 BXGC0014528 schisandrin A C22H28O6 ZEWNZUWKGUGEKA-UHFFFAOYSA-N COc1c2c(CCCCc3c2c(OC)c(c(c3)OC)OC)cc(c1OC)OC InChI=1S/C22H28O6/c1-23-15-11-13-9-7-8-10-14-12-16(24-2)20(26-4)22(28-6)18(14)17(13)21(27-5)19(15)25-3/h11-12H,7-10H2,1-6H3 388.19 19020980 BXGC0014529 GUAIANOLIDE C19H20O5 KFNIILPAQWDAJK-XLNGHYISSA-N CC1=CC(=O)C2=C(C)C[C@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)C(=C)C InChI=1S/C19H20O5/c1-8(2)18(21)23-13-7-10(4)14-12(20)6-9(3)15(14)17-16(13)11(5)19(22)24-17/h6,13,15-17H,1,5,7H2,2-4H3/t13-,15+,16-,17-/m1/s1 [(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate 328.13 636489 CHEMBL190211 BXGC0014530 squamulosone C15H22O FUIPJCVSKAWFTI-KLPZLMTLSA-N C[C@@H]1CCC2=C(C)C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C InChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13-,14-/m1/s1 (1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one 218.17 636442 BXGC0014531 5,7-Dihydroxy-3,3',4',6-Tetramethoxyflavone C19H18O8 SDTFURCSGWUESP-UHFFFAOYSA-N COc1cc(ccc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C19H18O8/c1-23-11-6-5-9(7-12(11)24-2)17-19(26-4)16(22)14-13(27-17)8-10(20)18(25-3)15(14)21/h5-8,20-21H,1-4H3 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one 374.1 5379563 CHEMBL3407748 BXGC0014532 hyacinthacine C4 C9H17NO5 TXKSAMJHOAHOGY-DHLNZZEGSA-N OC[C@@H]1[C@@H](O)[C@H]([C@@H]2N1[C@H](C)[C@H]([C@@H]2O)O)O InChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4-,5-,6-,7-,8-,9+/m1/s1 (1S,2R,3R,5R,6R,7R,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol 219.11 10608892 50214383 CHEMBL388095 BXGC0014533 n.a C55H88O23 WHBOJASDMBSUJJ-PKHRUETGSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C)C)O[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O InChI=1S/C55H88O23/c1-24-34(59)38(63)42(67)46(73-24)77-44-35(60)28(58)20-71-48(44)76-33-12-13-51(5)31(52(33,6)23-56)11-14-54(8)32(51)10-9-26-27-19-50(3,4)15-17-55(27,18-16-53(26,54)7)49(69)78-47-43(68)40(65)37(62)30(75-47)22-72-45-41(66)39(64)36(61)29(74- 1116.57 BXGC0014534 n.a C24H34O7 AQXNSUPBAFIQJU-WGNYYXNJSA-N CC1=CCC[C@](C)(OC(=O)C)[C@@H](O)C[C@H]2[C@H]([C@H](C(=CCC1)C)OC(=O)C)OC(=O)C2=C InChI=1S/C24H34O7/c1-14-9-7-11-15(2)21(29-17(4)25)22-19(16(3)23(28)30-22)13-20(27)24(6,12-8-10-14)31-18(5)26/h10-11,19-22,27H,3,7-9,12-13H2,1-2,4-6H3/t19-,20+,21+,22-,24+/m1/s1 434.23 BXGC0014535 |A-Monostearin C20H40O4 SVUQHVRAGMNPLW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)OCC(CO)O InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3 2,3-dihydroxypropyl heptadecanoate 344.29 107036 BXGC0014536 strophanthidin C23H32O6 ODJLBQGVINUMMR-MBJJLBQCSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18-,20+,21-,22-,23-/m0/s1 (3S,5S,8S,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 404.22 11870442 BXGC0014537 Cudraxanthone S C18H16O6 AIUQKYDJHSRTBI-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)c(cc1)O)(C)C InChI=1S/C18H16O6/c1-4-18(2,3)13-10(20)7-11-12(16(13)23)14(21)8-5-6-9(19)15(22)17(8)24-11/h4-7,19-20,22-23H,1H2,2-3H3 1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one 328.09 5495918 CHEMBL459021 BXGC0014538 n.a C19H24O7 CJTYKXLCZOVRPP-OGEQHFGCSA-N OC[C@@H]1C(=O)O[C@H]2[C@H]1[C@H](CC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O)OC(=O)C(=C)CO InChI=1S/C19H24O7/c1-8-4-14(25-18(23)9(2)6-20)16-12(7-21)19(24)26-17(16)15-10(3)13(22)5-11(8)15/h11-17,20-22H,1-7H2/t11-,12-,13-,14-,15-,16+,17+/m0/s1 364.15 BXGC0014539 norviburtinal C9H6O2 VRMFZTBAWYVGGB-UHFFFAOYSA-N O=Cc1ccc2c1cocc2 InChI=1S/C9H6O2/c10-5-8-2-1-7-3-4-11-6-9(7)8/h1-6H cyclopenta[c]pyran-7-carbaldehyde 146.04 390664 CHEMBL1996335 BXGC0014540 Cherylline C17H19NO3 VXXVFIKKBBVGIR-UHFFFAOYSA-N COc1cc2c(cc1O)CN(CC2c1ccc(cc1)O)C InChI=1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3 4-(4-hydroxyphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 285.14 618047 BXGC0014541 Hemsleyanol B C42H32O10 AJCLKMHOIJLHRB-JHTHUSCRSA-N Oc1ccc(cc1)[C@H]1[C@@H](O)c2c3c(O[C@@H]([C@H]3c3cc(O)cc(c3)O)c3ccc(cc3)O)cc3c2[C@@H](c2c1c(O)cc(c2)O)[C@@H](O3)c1ccc(cc1)O InChI=1S/C42H32O10/c43-23-7-1-19(2-8-23)33-35-29(16-28(48)17-30(35)49)36-38-32(52-42(36)21-5-11-25(45)12-6-21)18-31-37(39(38)40(33)50)34(22-13-26(46)15-27(47)14-22)41(51-31)20-3-9-24(44)10-4-20/h1-18,33-34,36,40-50H/t33-,34+,36-,40-,41-,42+/m1/s1 696.2 10842394 BXGC0014542 Methyl 11alpha-hydroxytormentate C31H50O6 RFCWIDTZVWTUPH-MENDFBMOSA-N COC(=O)C12CCC(C(C2C2=CC(C3C(C2(CC1)C)(C)CCC1[C@]3(C)CC(C(C1(C)C)O)O)O)(C)O)C InChI=1S/C31H50O6/c1-17-9-12-31(25(35)37-8)14-13-28(5)18(22(31)30(17,7)36)15-19(32)23-27(4)16-20(33)24(34)26(2,3)21(27)10-11-29(23,28)6/h15,17,19-24,32-34,36H,9-14,16H2,1-8H3/t17?,19?,20?,21?,22?,23?,24?,27-,28?,29?,30?,31?/m0/s1 methyl (12aS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 518.36 5319685 BXGC0014543 n.a C23H32O10 XEPLPNDOHGTVRI-GWXLIUMUSA-N C/C=C(\C(=O)O[C@H]1[C@H](OC(=O)/C(=C\C)/C)[C@H](O)[C@H]([C@H]([C@@H]1OC(=O)/C(=C\C)/C)OC(=O)C)O)/C InChI=1S/C23H32O10/c1-8-11(4)21(27)31-18-16(26)15(25)17(30-14(7)24)19(32-22(28)12(5)9-2)20(18)33-23(29)13(6)10-3/h8-10,15-20,25-26H,1-7H3/b11-8-,12-9-,13-10-/t15-,16-,17-,18-,19+,20+/m1/s1 468.2 BXGC0014544 Tetrapterol I C25H28O4 LOEGFVXNCOSCCY-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C1COc2c(C1=O)cc(c(c2)O)CC=C(C)C)C InChI=1S/C25H28O4/c1-15(2)5-7-18-11-17(9-10-22(18)26)21-14-29-24-13-23(27)19(8-6-16(3)4)12-20(24)25(21)28/h5-6,9-13,21,26-27H,7-8,14H2,1-4H3 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 392.2 100935761 BXGC0014545 Hydrocodone C18H21NO3 LLPOLZWFYMWNKH-CMKMFDCUSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one 299.15 5284569 DB00956 50386689 CHEMBL1457 BXGC0014546 3-(Methoxycarbonyl)propyl beta-D-glucopyranoside C11H20O8 RKCVEZHHZBFDSD-WVTGURRWSA-N OC[C@H]1O[C@@H](OCCCC(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H20O8/c1-17-7(13)3-2-4-18-11-10(16)9(15)8(14)6(5-12)19-11/h6,8-12,14-16H,2-5H2,1H3/t6-,8-,9+,10-,11-/m1/s1 methyl 4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate 280.12 10564679 BXGC0014547 geniposide C17H24O10 IBFYXTRXDNAPMM-UHFFFAOYSA-N OCC1OC(OC2OC=C(C3C2C(=CC3)CO)C(=O)OC)C(C(C1O)O)O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3 methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 388.14 3515873 BXGC0014548 Altissimacoumarin B C21H26O6 NHOWWFCRJNLVNU-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c(c1OCC1OC1(C)CCC=C(C)C)OC InChI=1S/C21H26O6/c1-13(2)7-6-10-21(3)16(27-21)12-25-19-15(23-4)11-14-8-9-17(22)26-18(14)20(19)24-5/h7-9,11,16H,6,10,12H2,1-5H3 6,8-dimethoxy-7-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]chromen-2-one 374.17 101741713 BXGC0014549 Amyl isovalerate C10H20O2 QURFFFCYNQXLCU-UHFFFAOYSA-N CCCCCOC(=O)CC(C)C InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3 pentyl 3-methylbutanoate 172.15 95978 BXGC0014550 n.a C14H18O3 OAXKIRPCKWQWOQ-MISXGVKJSA-N C=C1CCC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@@]1(C2)O InChI=1S/C14H18O3/c1-8-4-3-5-10-7-14(16)12(6-11(8)10)9(2)13(15)17-14/h10-11,16H,1,3-7H2,2H3/t10-,11+,14+/m0/s1 234.13 BXGC0014551 2-[(alphaZ)-3,4-Dihydroxybenzylidene]-6-(2-O,4-O,6-O-triacetyl-beta-D-glucopyranosyloxy)-7-hydroxybenzofuran-3(2H)-one C27H26O14 NINVIEQDXJUHKJ-UOKQHCMCSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1OC(=O)C)O)OC(=O)C InChI=1S/C27H26O14/c1-11(28)36-10-20-25(37-12(2)29)23(35)26(38-13(3)30)27(41-20)40-18-7-5-15-21(33)19(39-24(15)22(18)34)9-14-4-6-16(31)17(32)8-14/h4-9,20,23,25-27,31-32,34-35H,10H2,1-3H3/b19-9-/t20-,23+,25-,26-,27-/m1/s1 [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate 574.13 10674637 BXGC0014552 n.a C20H34O3 JRMZVZSBORMZSD-ZRRPMYOLSA-N OC[C@@]1(O)CC23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)[C@@H](CC1)O)C InChI=1S/C20H34O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15-,16+,18+,19?,20-/m0/s1 322.25 3082153 BXGC0014553 squalene C30H50 YYGNTYWPHWGJRM-UHFFFAOYSA-N CC(=CCCC=C(CCC=C(CCC=C(C)C)C)C)CCC=C(CCC=C(C)C)C InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3 2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene 410.39 1105 CHEMBL3561564 BXGC0014554 Picrasidine R C31H28N4O5 LDKNXJDSJYJMLA-UHFFFAOYSA-O COc1c[nH]c(c2c1c1cccc(c1n2)OC)C(=C)CCC(=O)[n+]1cc(OC)c2c(c1)[nH]c1c2cccc1OC InChI=1S/C31H28N4O5/c1-17(28-31-27(23(39-4)14-32-28)19-9-7-11-22(38-3)30(19)34-31)12-13-25(36)35-15-20-26(24(16-35)40-5)18-8-6-10-21(37-2)29(18)33-20/h6-11,14-16H,1,12-13H2,2-5H3,(H,32,34)/p+1 1-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)pent-4-en-1-one 537.21 5320561 BXGC0014555 Chrysanthemaxanthin C40H56O3 JRHJXXLCNATYLS-SOOLLQOPSA-N C/C(=C\C=C\C=C(\C=C\C=C(\[C@@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36 (2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 584.42 21160900 BXGC0014556 n.a C25H40O3 IMNIZYXAQQBADI-JXNJIBEZSA-N COC(=O)CC[C@@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18-,19-,20-,21-,22+,24-,25+/m0/s1 388.3 BXGC0014557 (S)-(+)-THUJ-3-ENE C10H16 KQAZVFVOEIRWHN-AXDSSHIGSA-N CC1=CC[C@@]2(C1C2)C(C)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9?,10-/m0/s1 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene 136.13 57351001 BXGC0014558 n.a C21H20O8 FVBTTWTYDYBUNY-MLCYQJTMSA-N COc1cc2ccc(=O)oc2c2c1O[C@H]([C@H](O2)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H20O8/c1-10-18(12-8-13(24-2)17(23)14(9-12)25-3)29-20-15(26-4)7-11-5-6-16(22)28-19(11)21(20)27-10/h5-10,18,23H,1-4H3/t10-,18-/m1/s1 400.12 BXGC0014559 5-Hydroxy-2-Styrylchromone C17H12O3 TVYPHWROTJAZCQ-MDZDMXLPSA-N Oc1cccc2c1c(=O)cc(o2)/C=C/c1ccccc1 InChI=1S/C17H12O3/c18-14-7-4-8-16-17(14)15(19)11-13(20-16)10-9-12-5-2-1-3-6-12/h1-11,18H/b10-9+ 5-hydroxy-2-[(E)-2-phenylethenyl]chromen-4-one 264.08 6477677 CHEMBL228675 BXGC0014560 n.a C15H24O WSIKWSKUPSHZMF-DWTDZOANSA-N C/C/1=C\CC(C)(C)[C@H]2O[C@@H]2C/C(=C/CC1)/C InChI=1S/C15H24O/c1-11-6-5-7-12(2)10-13-14(16-13)15(3,4)9-8-11/h7-8,13-14H,5-6,9-10H2,1-4H3/b11-8+,12-7+/t13-,14+/m1/s1 220.18 BXGC0014561 Myristelaidic acid C14H26O2 YWWVWXASSLXJHU-AATRIKPKSA-N CCCC/C=C/CCCCCCCC(=O)O InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5+ (E)-tetradec-9-enoic acid 226.19 5312402 BXGC0014562 8-oxoberberine C20H17NO5 ZHYQCBCBTQWPLC-UHFFFAOYSA-N COc1c(OC)ccc2c1c(=O)n1c(c2)c2cc3OCOc3cc2CC1 InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3 351.11 11066 CHEMBL11531 BXGC0014563 eurycomanol C20H26O9 QPHFGJSVJHRLFM-KKSWBDSZSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@]3(O)OC[C@]41[C@@H](C2)OC(=O)[C@@H]([C@]4(C(=C)[C@H]3O)O)O InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9-14,16,21-24,26-27H,2,5-6H2,1,3H3/t9-,10-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1 410.16 14396865 BXGC0014564 Saururin A C21H24O5 NFRPGCQSGHWKCJ-OLZOCXBDSA-N C[C@H]([C@@H](Cc1cc2COCc2cc1O)C)Cc1cc2OCOc2cc1O InChI=1S/C21H24O5/c1-12(3-14-5-16-9-24-10-17(16)6-18(14)22)13(2)4-15-7-20-21(8-19(15)23)26-11-25-20/h5-8,12-13,22-23H,3-4,9-11H2,1-2H3/t12-,13+/m1/s1 6-[(2S,3R)-4-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol 356.16 44576260 CHEMBL491385 BXGC0014565 3-Chlorobutyronitrile C19H17NO5 DKRYSHHGXFYAHR-QZTJIDSGSA-N O[C@H]1[C@@H]2N(CCc3c2cc2OCOc2c3)Cc2c1ccc1c2OCO1 InChI=1S/C19H17NO5/c21-18-11-1-2-14-19(25-9-22-14)13(11)7-20-4-3-10-5-15-16(24-8-23-15)6-12(10)17(18)20/h1-2,5-6,17-18,21H,3-4,7-9H2/t17-,18-/m1/s1 339.11 6452886 BXGC0014566 (3R)-Deoxypumiloside C26H28N2O8 BNDDTTIRGZIQSE-URGBAVMWSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)Cc2c1nc1ccccc1c2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1 496.18 11420564 BXGC0014567 Evodione C16H20O5 NIRIGVIWLIYHJU-UHFFFAOYSA-N COc1c2OC(C)(C)C=Cc2c(c(c1OC)C(=O)C)OC InChI=1S/C16H20O5/c1-9(17)11-12(18-4)10-7-8-16(2,3)21-13(10)15(20-6)14(11)19-5/h7-8H,1-6H3 1-(5,7,8-trimethoxy-2,2-dimethylchromen-6-yl)ethanone 292.13 624052 BXGC0014568 villosol C23H20O7 STFNGWNFASVBRR-UHFFFAOYSA-N COc1cc2OCc3c(c2cc1OC)c(=O)c1c(o3)c2CC(Oc2cc1O)C(=C)C InChI=1S/C23H20O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,24H,1,6,9H2,2-4H3 408.12 44257422 BXGC0014569 (S)-4-Phenyl-2-butanol C10H14O GDWRKZLROIFUML-VIFPVBQESA-N C[C@@H](CCc1ccccc1)O InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m0/s1 (2S)-4-phenylbutan-2-ol 150.1 6994425 BXGC0014570 6'-O-p-Methoxy-cis-cinnamoylharpagide C25H32O12 FLGNDYLGJFFGQZ-DGJQUCGESA-N COc1ccc(cc1)/C=C\C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O12/c1-24(31)11-16(26)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(36-22)12-35-17(27)8-5-13-3-6-14(33-2)7-4-13/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3/b8-5-/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-/m1/s1 [(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-methoxyphenyl)prop-2-enoate 524.19 10896666 CHEMBL465250 BXGC0014571 (13E)-15-Acetoxylabda-8,13-dien-19-oic acid C22H34O4 VYHQRVHVJIOYAH-SIXDBYLKSA-N C/C(=C\COC(=O)C)/CCC1=C(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C22H34O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/h11,19H,6-10,12-14H2,1-5H3,(H,24,25)/b15-11+/t19-,21-,22+/m1/s1 (1S,4aS,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid 362.25 101675266 BXGC0014572 Desmethylxanthohumol J C20H20O6 CVUMBCAEYKOWBS-VMPITWQZSA-N Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc2c(c1O)CC(O2)C(O)(C)C InChI=1S/C20H20O6/c1-20(2,25)17-9-13-16(26-17)10-15(23)18(19(13)24)14(22)8-5-11-3-6-12(21)7-4-11/h3-8,10,17,21,23-25H,9H2,1-2H3/b8-5+ (E)-1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 356.13 11360266 BXGC0014573 beta-Sesquiphellandrene C15H24 PHWISBHSBNDZDX-LSDHHAIUSA-N C[C@H]([C@H]1CCC(=C)C=C1)CCC=C(C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1 (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene 204.19 12315492 BXGC0014574 Glochidiol C30H50O2 SWEUJTWPRYKNNX-NLRQXZAZSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@@H](O)C[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21-,22-,23-,24-,25+,27+,28+,29+,30-/m0/s1 (1R,3aR,5aR,5bR,7aS,9S,11S,11aR,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol 442.38 44559213 CHEMBL470447 BXGC0014575 n.a C22H31NO2 FNCKOVJIJVZKHE-OIPWLAMZSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C InChI=1S/C22H31NO2/c1-13-17-6-7-18-16-5-4-14-10-15(24)8-9-21(14,2)20(16)19(25)11-22(17,18)12-23(13)3/h8-10,13,16-20,25H,4-7,11-12H2,1-3H3/t13-,16-,17+,18-,19+,20+,21-,22-/m0/s1 341.24 21573749 BXGC0014576 2-methyl-5-(1-methylethyl)bicyclo(3.1.0)hexan-2-ol C10H18O KXSDPILWMGFJMM-KYHHOPLUSA-N CC(C12CC[C@](C2C1)(C)O)C InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10?/m0/s1 (4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol 154.14 101626350 BXGC0014577 Artemether C16H26O5 SXYIRMFQILZOAM-GXTLMGRASA-N CO[C@H]1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15?,16-/m1/s1 298.18 456408 BXGC0014578 PSEUDOLARIC ACID C C21H26O7 RBXVTEUAOTYIME-GPGKBOPFSA-N COC(=O)C1=CC[C@@]23[C@@](CC1)(O)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C InChI=1S/C21H26O7/c1-13(16(22)23)5-4-9-19(2)15-8-11-20(18(25)28-19)10-6-14(17(24)27-3)7-12-21(15,20)26/h4-6,9,15,26H,7-8,10-12H2,1-3H3,(H,22,23)/b9-4+,13-5+/t15-,19+,20+,21-/m0/s1 390.17 6440704 CHEMBL225131 BXGC0014579 10-epi-italicene ether C15H24O JGKMDLIITSKWAD-VSUHMYSYSA-N CC1=CC2[C@@]3(CC1)[C@H](C)CC[C@H]3C(O2)(C)C InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12+,13?,15+/m1/s1 (1R,3aR,9aS)-1,4,4,7-tetramethyl-2,3,3a,5a,8,9-hexahydro-1H-cyclopenta[c][1]benzofuran 220.18 91747401 BXGC0014580 Eucalyptosin A C20H27NO11 YGHHWSRCTPQFFC-YSCNKMLASA-N OC[C@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+/m0/s1 (2R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenylacetonitrile 457.16 123133484 BXGC0014581 Colubrinic Acid C30H46O4 SLWJVQQNDGLXTK-IMBMMKFRSA-N O=C[C@@H]1[C@@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1 470.34 21672700 50249140 CHEMBL470503 BXGC0014582 Sarcovagenine C C28H42N2O2 QSIASPXMKRQPDR-DDVRDOFFSA-N C/C=C(/C(=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,11,14,18-19,21-23H,9-10,12-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,21-,22-,23-,27+,28+/m0/s1 (E)-N-[(5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 438.32 101936590 BXGC0014583 Agallochin G C20H30O2 RRYTXWAMRRHHAA-UMBUOUCESA-N C[C@]12CC[C@H]3[C@@](C2)(C=C1)CC[C@@H]1[C@@]23CC[C@](OC2)(C1(C)C)O InChI=1S/C20H30O2/c1-16(2)14-5-7-18-9-8-17(3,12-18)6-4-15(18)19(14)10-11-20(16,21)22-13-19/h8-9,14-15,21H,4-7,10-13H2,1-3H3/t14-,15-,17-,18+,19+,20-/m0/s1 302.22 21635708 BXGC0014584 n.a C25H28O15 ATWRMSDYUIIQMP-KSASGUHWSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc(c(c1)O)C(=O)C(=O)c1ccc(c(c1)O)O InChI=1S/C25H28O15/c26-12-4-1-9(5-14(12)28)17(30)18(31)11-3-2-10(6-13(11)27)39-25-23(36)21(34)20(33)16(40-25)8-38-24-22(35)19(32)15(29)7-37-24/h1-6,15-16,19-29,32-36H,7-8H2/t15-,16-,19+,20-,21+,22-,23-,24+,25-/m1/s1 568.14 BXGC0014585 n.a C17H22O3 DQLVIRKZAZZWMC-RBSFLKMASA-N CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C1C)Cc1c(C2(C)C)occ1 InChI=1S/C17H22O3/c1-10-7-13-8-12-5-6-19-16(12)17(3,4)14(13)9-15(10)20-11(2)18/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15-/m1/s1 [(4aS,7R,8aR)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-7-yl] acetate 274.16 23424936 BXGC0014586 Plantagineoside A C31H42O15 AHSFPZHWAFXABZ-GNZBLXBPSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)CCCCC(=O)CCc2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H42O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,22-33,35-42H,1-5,8,13-14H2/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1 1,7-bis[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptan-3-one 654.25 71453290 50394346 CHEMBL2159605 BXGC0014587 Leosibiricin C22H28O7 NEDHMGGDODFBIE-VNWXRZPYSA-N CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]21CC[C@]1(O2)COC=C1)(C)CCC3)C InChI=1S/C22H28O7/c1-13(23)28-20(4)16(24)14-15-18(2,17(25)27-14)6-5-7-19(15,3)22(20)9-8-21(29-22)10-11-26-12-21/h10-11,14-15H,5-9,12H2,1-4H3/t14-,15-,18-,19-,20-,21+,22+/m0/s1 404.18 101944737 BXGC0014588 n.a C17H19NO5 BLUFKOASZPTGNZ-GUFYHEMZSA-N O=C(N1C[C@H]([C@@H](C1)OC(=O)C)OC(=O)C)/C=C/c1ccccc1 InChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3/b9-8+/t15-,16-/m1/s1 317.13 BXGC0014589 Linderoflavone B C20H18O8 LKUJKDQDJLCGCT-UHFFFAOYSA-N COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc2c(c1)OCO2 InChI=1S/C20H18O8/c1-22-16-15-11(21)8-13(10-5-6-12-14(7-10)27-9-26-12)28-17(15)19(24-3)20(25-4)18(16)23-2/h5-8H,9H2,1-4H3 2-(1,3-benzodioxol-5-yl)-5,6,7,8-tetramethoxychromen-4-one 386.1 97151 CHEMBL483213 BXGC0014590 Sylpin C17H14O6 BUWDKAOCACVEON-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(cc2C)O)c1ccc(cc1)O InChI=1S/C17H14O6/c1-8-7-11(19)13(20)12-14(21)17(22-2)16(23-15(8)12)9-3-5-10(18)6-4-9/h3-7,18-20H,1-2H3 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-8-methylchromen-4-one 314.08 44258710 BXGC0014591 [(25R)-22alpha-Hydroxy-26-(beta-D-glucopyranosyloxy)furosta-5-ene-3beta-yl]2-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside C45H74O18 KNZSXKKCTOYLSV-JPHOUZCVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1- 902.49 101400564 BXGC0014592 32780-06-6 C5H8O3 NSISJFFVIMQBRN-BYPYZUCNSA-N OC[C@@H]1CCC(=O)O1 InChI=1S/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2/t4-/m0/s1 (5S)-5-(hydroxymethyl)oxolan-2-one 116.05 2733813 BXGC0014593 hexyl cinnamic aldehyde C15H20O GUUHFMWKWLOQMM-QINSGFPZSA-N CCCCCC/C(=C/c1ccccc1)/C=O InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12- (2Z)-2-benzylideneoctanal 216.15 1715135 BXGC0014594 Oblongixanthone B C29H34O6 IFIXCYWLTZMGQX-WOJGMQOQSA-N COc1cc(O)c2c(c1C/C=C(/CCC=C(C)C)\C)oc1c(c2=O)cc(c(c1O)O)CC=C(C)C InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-23(34-6)15-22(30)24-26(32)21-14-19(12-10-17(3)4)25(31)27(33)29(21)35-28(20)24/h8,10-11,14-15,30-31,33H,7,9,12-13H2,1-6H3/b18-11+ 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one 478.24 25209201 CHEMBL3236502 BXGC0014595 n.a C21H24O5 CQDVFBMTEZFKKY-JAPNHWDDSA-N OC/C=C\C#CC#C/C=C/C=C/[C@@H](OC(=O)C=C(C)C)CCOC(=O)C InChI=1S/C21H24O5/c1-18(2)17-21(24)26-20(14-16-25-19(3)23)13-11-9-7-5-4-6-8-10-12-15-22/h7,9-13,17,20,22H,14-16H2,1-3H3/b9-7+,12-10-,13-11+/t20-/m1/s1 356.16 BXGC0014596 n.a C55H98O7 CBLYMGCSIKNWSM-GIEVWACTSA-N CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C InChI=1S/C55H98O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(57)62-52-48(38-56)61-53(51(59)50(52)58)60-43-33-35-54(6)42(37-43)29-30-44-46-32-31-45(55(46,7)36-34-47(44)54)40(5)27-28-41(9-2)39(3)4/h29,39-41,43-48,50-53,56,58-59H,8-28,30-38H2 870.73 BXGC0014597 1,3-dicaffeoylquinic acid C25H24O12 YDDUMTOHNYZQPO-BBLPPJRLSA-N O=C(O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(c(c2)O)O)(C[C@H]([C@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/t19-,20-,23-,25+/m1/s1 (1S,3R,4R,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid 516.13 465405 BXGC0014598 MADLONGISIDE A C35H54O10 DMHZAJKTZWTGSC-HYOIHTSTSA-N OC[C@]1(C)[C@@H](O)C(=O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C35H54O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-20,22-28,36-37,39-42H,8-17H2,1-6H3/t19-,20+,22-,23+,24-,25+,26+,27-,28-,31+,32-,33+,3 [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate 634.37 21628393 CHEMBL451661 BXGC0014599 Cherianoine C12H13NO4 OJLLODMRNXRZIT-UHFFFAOYSA-N COc1c(O)c(OC)cc2c1c(=O)n(cc2)C InChI=1S/C12H13NO4/c1-13-5-4-7-6-8(16-2)10(14)11(17-3)9(7)12(13)15/h4-6,14H,1-3H3 7-hydroxy-6,8-dimethoxy-2-methylisoquinolin-1-one 235.08 5315819 BXGC0014600 Regholarrhenine F C25H44N2O UCNIUVSOJLHWRM-DPBQVHGISA-N OC[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1[C@@H](N(C)C)C)CC=C1[C@]3(C)CC[C@@H](C1)N(C)C InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1 [(3S,8R,9S,10R,13R,14S,17S)-3-(dimethylamino)-17-[(1S)-1-(dimethylamino)ethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol 388.35 14543701 BXGC0014601 3beta-(beta-D-Glucopyranosyloxy)lupa-20(29)-ene-28-oic acid 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester C48H78O18 LOHPNXPOCRDJSL-JZYZLOROSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H](C5(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O18/c1-21(2)22-10-15-48(43(60)66-42-39(59)36(56)33(53)26(64-42)20-61-40-37(57)34(54)31(51)24(18-49)62-40)17-16-46(6)23(30(22)48)8-9-28-45(5)13-12-29(44(3,4)27(45)11-14-47(28,46)7)65-41-38(58)35(55)32(52)25(19-50)63-41/h22-42,49-59H,1,8-20H2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy 942.52 88134720 BXGC0014602 Kojic Acid C6H6O4 BEJNERDRQOWKJM-UHFFFAOYSA-N OCc1occ(c(=O)c1)O InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 5-hydroxy-2-(hydroxymethyl)pyran-4-one 142.03 3840 KOJ 50031467 CHEMBL287556 BXGC0014603 o-orsellinaldehyde C8H8O3 LJFQTUKKYWDRAT-UHFFFAOYSA-N O=Cc1c(C)cc(cc1O)O InChI=1S/C8H8O3/c1-5-2-6(10)3-8(11)7(5)4-9/h2-4,10-11H,1H3 2,4-dihydroxy-6-methylbenzaldehyde 152.05 251690 BXGC0014604 kojic acid C6H6O4 BEJNERDRQOWKJM-UHFFFAOYSA-M [O-]c1coc(cc1=O)CO InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2/p-1 6-(hydroxymethyl)-4-oxopyran-3-olate 141.02 25202640 BXGC0014605 2,5-Imino-2,5,6-Trideoxy-D-Manno-Heptitol C7H15NO4 AGFACLQFIYFFOI-DBRKOABJSA-N OCC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO InChI=1S/C7H15NO4/c9-2-1-4-6(11)7(12)5(3-10)8-4/h4-12H,1-3H2/t4-,5-,6-,7-/m1/s1 (2R,3R,4R,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol 177.1 10374978 50234571 CHEMBL407337 BXGC0014606 abhexon C7H10O3 IUFQZPBIRYFPFD-UHFFFAOYSA-N CCC1OC(=O)C(=C1C)O InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3 2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one 142.06 61199 BXGC0014607 (R)-Eriodictyol-8-C-beta-D-glucopyranoside C21H22O11 CMVYWFJFAHQVQP-PFGOOLOPSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@H](CC2=O)c1ccc(c(c1)O)O)O InChI=1S/C21H22O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-4,13-14,17-19,21-26,28-30H,5-6H2/t13-,14-,17-,18+,19-,21+/m1/s1 450.12 134715223 BXGC0014608 Reticulin C21H39N7O12 YSRDCKQXNRQPTP-LAXMEKGTSA-N OC[C@@H]1OC([C@H]([C@@H]([C@H]1O)O)NC)C1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H]([C@H]2NC(=N)N)O)NC(=N)N)O[C@H](C1(O)C=O)CO InChI=1S/C21H39N7O12/c1-26-9-14(35)11(32)5(2-29)38-16(9)7-18(39-6(3-30)21(7,37)4-31)40-17-10(28-20(24)25)12(33)8(27-19(22)23)13(34)15(17)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7?,8+,9-,10+,11-,12-,13+,14-,15-,16?,17+,18-,21?/ 2-[(1R,2S,3R,4R,5S,6R)-3-(diaminomethylideneamino)-4-[(2R,5S)-3-[(3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine 581.27 11968896 BXGC0014609 Cussoracoside B C31H48O12 PKBUZKXTOSRKKX-MUNMXRCNSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@@]24[C@H]3C[C@H]([C@H](C4)C(=C)C2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H48O12/c1-15-10-30-8-5-19-28(2,20(30)9-17(33)16(15)11-30)6-4-7-29(19,3)27(38)43-25-23(36)22(35)21(34)18(42-25)12-40-26-24(37)31(39,13-32)14-41-26/h16-26,32-37,39H,1,4-14H2,2-3H3/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,28-,29-,30-,31-/m1/s 612.31 11050344 BXGC0014610 Parguerol triacetate C28H39BrO8 WXOXKGLRHFVTBW-IIKQOSCHSA-N CC(=O)OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)C[C@@H](OC(=O)C)[C@H]2[C@]1(COC(=O)C)C2)Br InChI=1S/C28H39BrO8/c1-15(30)34-13-25(29)26(5)8-7-20-19(10-26)22(36-17(3)32)9-24-27(20,6)12-23(37-18(4)33)21-11-28(21,24)14-35-16(2)31/h7,19,21-25H,8-14H2,1-6H3/t19-,21+,22-,23-,24+,25+,26+,27+,28-/m1/s1 [(2R)-2-[(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-3,9-diacetyloxy-1a-(acetyloxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate 582.18 14891040 BXGC0014611 3-Methyl-2-octanol C9H20O WQADSKJNOTZWML-UHFFFAOYSA-N CCCCCC(C(O)C)C InChI=1S/C9H20O/c1-4-5-6-7-8(2)9(3)10/h8-10H,4-7H2,1-3H3 3-methyloctan-2-ol 144.15 542298 BXGC0014612 Koumine N-oxide C20H22N2O2 OISZCFMVBRTVHR-UHFFFAOYSA-N C=CC12CN(=O)(C)C3C4C1CC(C1=Nc5c(C21C3)cccc5)OC4 InChI=1S/C20H22N2O2/c1-3-19-11-22(2,23)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-24-17/h3-7,12,14,16-17H,1,8-11H2,2H3 322.17 5318847 BXGC0014613 butyl tridecyl sulfite C17H36O3S XRVKVNPMLQRAQW-UHFFFAOYSA-N CCCCCCCCCCCCCOS(=O)OCCCC InChI=1S/C17H36O3S/c1-3-5-7-8-9-10-11-12-13-14-15-17-20-21(18)19-16-6-4-2/h3-17H2,1-2H3 butyl tridecyl sulfite 320.24 6420803 BXGC0014614 epinodosinol C20H28O6 GVECAQZXEMZIGZ-OXUJBKPGSA-N O[C@H]1C[C@H]2CC3([C@@H]1[C@]14CO[C@H]([C@@H]4C(CC[C@@H]1OC3=O)(C)C)O)[C@@H](C2=C)O InChI=1S/C20H28O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-16,21-23H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15+,16+,19?,20-/m0/s1 364.19 168709 BXGC0014615 Patchoulene C15H24 CSKINCSXMLCMAR-ZETOZRRWSA-N C[C@@H]1CCC2=C1C[C@@H]1CC[C@@]2(C1(C)C)C InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,15+/m1/s1 204.19 91746471 BXGC0014616 Astragalin 7-rhamnoside C27H30O15 JYXSWDCPHRTYGU-VYARGGPUSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 594.16 57390614 50359313 CHEMBL1929192 BXGC0014617 Inulanolide A C34H44O9 FPZMKWNKHQRDMW-SETNVNAPSA-N CC(=O)OC1[C@@H]2C(=C3[C@]1(C[C@@]12C(=O)O[C@H]2[C@@H]1[C@H](O)C(=C(C2)C)[C@H](CCCOC(=O)C)C)[C@@H](C)C[C@H]1[C@H](C3)C(=C)C(=O)O1)C InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30?,33-,34-/m0/s1 596.3 102106320 BXGC0014618 Thalisopine C38H42N2O7 QAFGBLDGRLFICB-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)O)C InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 638.3 179390 CHEMBL443881 BXGC0014619 Narchinol A C12H14O3 OJECHLISLNGTRS-HFKOZYHYSA-N O=C1C[C@@H](C)[C@]2(C(=C1)C(=O)C=C[C@H]2O)C InChI=1S/C12H14O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-7,11,15H,5H2,1-2H3/t7-,11-,12+/m1/s1 (4R,4aS,5R)-4-hydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalene-1,7-dione 206.09 101316814 BXGC0014620 4-O-Caffeoylquinic acid C16H18O9 GYFFKZTYYAFCTR-DUXPYHPUSA-N O=C(OC1C(O)CC(CC1O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+ 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid 354.1 5315599 BXGC0014621 n.a C30H46O3 FKLMABCAWHPKCD-LTKKINRQSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@@H]1[C@H](OC3=O)C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C InChI=1S/C30H46O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-21,23-24H,8-16H2,1-7H3/t17-,18+,19-,20+,21-,23+,24+,27+,28-,29-,30+/m1/s1 454.34 BXGC0014622 12-methyl-1,5,9,11-tridecatetraene C14H22 JSNIXUNQFVQSSK-UHFFFAOYSA-N C=CCCC=CCCC=CC=C(C)C InChI=1S/C14H22/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h4,7-8,11-13H,1,5-6,9-10H2,2-3H3 12-methyltrideca-1,5,9,11-tetraene 190.17 564371 BXGC0014623 n.a C15H14O6 FSVMLWOLZHGCQX-KKUMJFAQSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2[C@@H]([C@@H]1O)O)O InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15-/m0/s1 (2S,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol 290.08 98620495 BXGC0014624 Propane C3H8 ATUOYWHBWRKTHZ-UHFFFAOYSA-N CCC InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 propane 44.06 6334 TME CHEMBL135416 BXGC0014625 n.a C6H11NO3S XUHLIQGRKRUKPH-ULHQUTTKSA-N N[C@H](C(=O)O)C[S@](=O)CC=C InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11+/m0/s1 (2R)-2-amino-3-[(R)-prop-2-enylsulfinyl]propanoic acid 177.05 51399534 BXGC0014626 4-ETHYLSTYRENE C10H12 WHFHDVDXYKOSKI-UHFFFAOYSA-N CCc1ccc(cc1)C=C InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3 1-ethenyl-4-ethylbenzene 132.09 18940 BXGC0014627 koumine C20H22N2O VTLYEMHGPMGUOT-XMHJOAAQSA-N C=C[C@]12CN(C)[C@@H]3[C@@H]4[C@H]1C[C@@H](C1=Nc5c([C@]21C3)cccc5)OC4 InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20-/m0/s1 306.17 44583834 CHEMBL522743 BXGC0014628 9-cis-Violaxanthin C40H56O4 SZCBXWMUOPQSOX-NLNQYMAJSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t3 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 600.42 5282218 BXGC0014629 Upunaphenol C C56H42O13 ZBIMPJVCGBNHTP-USVFZQIKSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)cc(cc2)[C@@H]1Oc2c3[C@H]1c1cc(O)cc(c1[C@H]([C@@H](c3cc(c2)O)O)c1ccc(cc1)O)O InChI=1S/C56H42O13/c57-30-8-1-25(2-9-30)46-49-40(19-35(62)22-42(49)65)52-51-41(53(46)66)21-37(64)24-45(51)69-56(52)28-7-14-43-38(17-28)48(55(67-43)27-5-12-32(59)13-6-27)39-20-36(63)23-44-50(39)47(29-15-33(60)18-34(61)16-29)54(68-44)26-3-10-31(58)11-4-26/h 922.26 11366541 BXGC0014630 n.a C17H24O10 IFQDEJFBZLWXHW-LCGRZRGJSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1[C@@H](OC)COC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c1-3-7-11-8(15(22)24-6-10(11)23-2)5-25-16(7)27-17-14(21)13(20)12(19)9(4-18)26-17/h3,5,7,9-14,16-21H,1,4,6H2,2H3/t7-,9-,10+,11+,12-,13+,14-,16+,17+/m1/s1 388.14 BXGC0014631 EUPACUNOLIN C22H28O8 ZFUOPNBNUOUKMM-XJKPZWMGSA-N C/C=C(/C(=O)O[C@@H]1/C=C(/C)\[C@@H](O)C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)OC(=O)C)\C InChI=1S/C22H28O8/c1-6-11(2)21(26)29-18-7-12(3)16(25)9-17(28-14(5)24)15(10-23)8-19-20(18)13(4)22(27)30-19/h6-8,16-20,23,25H,4,9-10H2,1-3,5H3/b11-6+,12-7-,15-8-/t16-,17-,18+,19+,20+/m0/s1 [(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate 420.18 5317283 CHEMBL489985 BXGC0014632 n.a C21H30O11 LDBBMLXDYNZJSP-KGMNEAJASA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O11/c1-4-5-11-6-7-12(13(8-11)27-2)31-19-17(24)16(23)15(22)14(32-19)9-29-20-18(25)21(26,28-3)10-30-20/h4,6-8,14-20,22-26H,1,5,9-10H2,2-3H3/t14-,15-,16+,17-,18+,19-,20-,21+/m1/s1 458.18 BXGC0014633 n.a C33H35N5O5 XCGSFFUVFURLIX-UVWUFNMESA-O OC(=NC1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1C2CCC1)O)[C@H]1CN(C)C2C(=C1)c1cccc3c1C(=C[NH+]3)C2 InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p+1/t21-,25?,26+,27?,32?,3 582.27 BXGC0014634 Homoaromoline C37H40N2O6 YJRWQNIRFXVBRB-URLMMPGGSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 608.29 9851833 50292553 CHEMBL1185978 BXGC0014635 3,5-dibromo-4-methoxy-phenylacetic acid C9H8Br2O3 PXJNCNLURDNKJO-UHFFFAOYSA-N COc1c(Br)cc(cc1Br)CC(=O)O InChI=1S/C9H8Br2O3/c1-14-9-6(10)2-5(3-7(9)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13) 2-(3,5-dibromo-4-methoxyphenyl)acetic acid 321.88 10734734 CHEMBL394119 BXGC0014636 n.a C37H64N4O8 DOBIBZDFHDCVHA-QZQKEFPXSA-N CCCCC[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]1C)O)C(C)C)C)C(C)C)[C@@H](CC)C InChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25+,26-,27+,28+,29-,30+,31+/m1/s1 692.47 BXGC0014637 n.a C29H38O7 UDXSXHYSRRZEGW-LOKMTTCGSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](O)[C@]1(C)CC[C@H](O)C([C@H]3[C@H]([C@@]1(C2=O)C)O3)(C)C)O)/C=C/c1ccccc1 InChI=1S/C29H38O7/c1-16-15-29(34)20(21(16)35-19(31)12-11-17-9-7-6-8-10-17)22(32)27(4)14-13-18(30)26(2,3)23-24(36-23)28(27,5)25(29)33/h6-12,16,18,20-24,30,32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20+,21-,22+,23+,24+,27-,28+,29+/m0/s1 498.26 73353432 CHEMBL2385640 BXGC0014638 n.a C23H35NO SGBLZTLTOQYIDO-CZWIXHKBSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C InChI=1S/C23H35NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h10,12,14-15,18-21H,6-9,11,13H2,1-5H3/t15-,18-,19+,20-,21-,22-,23+/m0/s1 341.27 BXGC0014639 Nardosinanone E C15H22O3 FHEZONATBQHEDB-XANOUDBCSA-N O[C@@H]1[C@@H]2OC([C@H]1[C@@]1(C(=CCC[C@H]1C)C2=O)C)(C)C InChI=1S/C15H22O3/c1-8-6-5-7-9-10(16)12-11(17)13(15(8,9)4)14(2,3)18-12/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1 250.16 14164972 BXGC0014640 Britanin C19H26O7 JXEGMONJOSAULB-NKNCGKRASA-N CC(=O)O[C@H]1[C@H]2[C@H](C[C@H]([C@H]3[C@@]1(C)[C@@H](O)C[C@H]3OC(=O)C)C)OC(=O)C2=C InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13-,14+,15-,16-,17+,19-/m1/s1 [(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate 366.17 5315501 BXGC0014641 Gypenoside LXXIII C48H82O17 OYQJMHPQZBESFW-WNZMGZERSA-N OC[C@H]1O[C@@H](OC2C(O)CC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/h11,23-43,49-59H,10,12-21H2, (2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-meth 930.56 11968549 BXGC0014642 n.a C36H62O9 VRIIDCOLNSFSHH-RZVNMNDVSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,34+,35+,3 638.44 BXGC0014643 n.a C23H16O9 NPBRJVGHXMYLEJ-QMMMGPOBSA-N Oc1cc(ccc1O)c1oc2c3c(Oc4c([C@@H]3C)cc(c(c4)O)O)cc(c2c(=O)c1O)O InChI=1S/C23H16O9/c1-8-10-5-13(26)14(27)6-16(10)31-17-7-15(28)19-20(29)21(30)22(32-23(19)18(8)17)9-2-3-11(24)12(25)4-9/h2-8,24-28,30H,1H3/t8-/m0/s1 436.08 BXGC0014644 Ivalin C15H20O3 OVIILQQKQPCQTF-GGAZOKNXSA-N O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1 InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1 (3aR,4aS,7S,8aR,9aR)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 248.14 65156 50433447 CHEMBL1644108 BXGC0014645 n.a C16H8N2O8 FUODMOGKIDHLFS-UHFFFAOYSA-O OC(=O)c1ccc(c2c1[n+](C(=O)O)c1c(c2C(=O)O)cccn1)C(=O)O InChI=1S/C16H8N2O8/c19-13(20)7-3-4-8(14(21)22)11-9(7)10(15(23)24)6-2-1-5-17-12(6)18(11)16(25)26/h1-5H,(H3-,19,20,21,22,23,24,25,26)/p+1 benzo[b][1,8]naphthyridin-10-ium-5,6,9,10-tetracarboxylic acid 357.04 44568607 CHEMBL494069 BXGC0014646 gibberellin A12 C20H28O4 UJFQJDAESQJXTG-QDFQPQKRSA-N OC(=O)[C@H]1[C@H]2[C@@]([C@H]3C41CC(=C)C(C4)CC3)(C)CCC[C@@]2(C)C(=O)O InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12?,13-,14+,15-,18-,19+,20?/m0/s1 332.2 3081953 BXGC0014647 n.a C19H20O2 YHPOEIHWYRUVKC-YDFGWWAZSA-N C/C=C/c1ccc(c(c1)c1ccc(c(c1)/C=C/C)OC)O InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-13,20H,1-3H3/b6-4+,7-5+ 280.15 BXGC0014648 Scopolamine C17H21NO4 STECJAGHUSJQJN-USLFZFAMSA-N OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1 303.15 3000322 CHEMBL1906925 BXGC0014649 4',7-Dimethoxy-5-Hydroxygenistein C17H14O5 DQNLRFRBAWCJHQ-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)OC InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-12(21-2)7-14(18)16(15)17(13)19/h3-9,18H,1-2H3 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one 298.08 5386259 49475 CHEMBL464433 BXGC0014650 similan A C26H40O3 MRMQROGLXJNWRO-WOHKTHDMSA-N CO[C@@H]1c2occc2[C@H](C[C@@H]2[C@]1(C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O InChI=1S/C26H40O3/c1-23(2)10-7-11-24(3)18(23)8-12-25(4)19-14-17(27)16-9-13-29-21(16)22(28-6)26(19,5)15-20(24)25/h9,13,17-20,22,27H,7-8,10-12,14-15H2,1-6H3/t17-,18-,19-,20+,22+,24-,25-,26-/m0/s1 400.3 44556882 CHEMBL1079330 BXGC0014651 astragaloside A C41H68O14 QMNWISYXSJWHRY-UHFFFAOYSA-N OCC1OC(OC2CC3C4(C5(C2C(C)(C)C(CC5)OC2OCC(C(C2O)O)O)C4)CCC2(C3(C)CC(C2C2(C)CCC(O2)C(O)(C)C)O)C)C(C(C1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3 784.46 500122 BXGC0014652 physalin L C28H32O10 CUSXWWXXAPEFHY-BJVFMGLVSA-N O[C@@H]1C=C2C=CCC(=O)[C@@]2(C2[C@@H]1C1(O)O[C@]34C(C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@@]3(CC2)O)OC(=O)[C@H]1C)C InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14?,15-,17-,18+,19?,23-,24+,25+,26-,27?,28+/m1/s1 528.2 102004929 BXGC0014653 kaempferol-3-O-glucuronide C21H18O12 FNTJVYCFNVUBOL-ZUGPOPFOSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 462.08 5318759 BXGC0014654 3-[2-O-(4-Hydroxybenzoyl)-alpha-L-rhamnopyranosyloxy]-3',4',5,5',7-pentahydroxyflavone C28H24O14 MDEFRVBQLGCTRF-XGBTXLNFSA-N Oc1ccc(cc1)C(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O14/c1-10-20(34)23(37)26(41-27(38)11-2-4-13(29)5-3-11)28(39-10)42-25-22(36)19-15(31)8-14(30)9-18(19)40-24(25)12-6-16(32)21(35)17(33)7-12/h2-10,20,23,26,28-35,37H,1H3/t10-,20-,23+,26+,28-/m0/s1 [(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 4-hydroxybenzoate 584.12 101044324 BXGC0014655 n.a C42H49NO16 CTAAUWPOAAIKLX-NUPIOWHLSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]3C([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)C InChI=1S/C42H49NO16/c1-21-16-17-28-27(15-12-18-43-28)38(51)53-19-40(8)29-31(54-23(3)45)35(56-25(5)47)41(20-52-22(2)44)34(58-37(50)26-13-10-9-11-14-26)30(48)33(57-36(21)49)39(6,7)42(41,59-40)32(29)55-24(4)46/h9-15,18,21,29-35,48H,16-17,19-20H2,1-8H3/t21-,2 823.31 BXGC0014656 dan shen spiroketal lactone C17H16O3 DNLNYCCHXAULQA-QGHHPUGFSA-N C[C@H]1CO[C@@]2(C1)OC(=O)c1c2ccc2c1cccc2C InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17+/m1/s1 (3S,4'R)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one 268.11 56956598 BXGC0014657 n.a C28H32O15 SHEMZXKUXGNYPP-KFQZITOESA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(cc1)O InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(42-16)43-26-20(33)17-14(30)7-13(38-2)8-15(17)41-25(26)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m0/s1 608.17 BXGC0014658 n.a C15H24N2O2 JVYKIBAJVKEZSQ-HTVCTNPSSA-N O[C@H]1CCN2[C@H](C1)[C@H]1C[C@@H](C2)[C@H]2N(C1)C(=O)CCC2 InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13-,14+/m0/s1 264.18 BXGC0014659 D-Alanine C3H7NO2 QNAYBMKLOCPYGJ-UWTATZPHSA-N C[C@H](C(=O)O)N InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 (2R)-2-azaniumylpropanoate 89.05 71080 DB01786 DAL 50000109 CHEMBL66693 BXGC0014660 kadsurenone C21H24O5 VDYACOATPFOZIO-DYXDTQHNSA-N C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H]([C@@H]2C)c1ccc(c(c1)OC)OC InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m0/s1 (2R,3S,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one 356.16 10915273 BXGC0014661 n.a C21H44 ZZEQNXPBKOFTBG-ACRUOGEOSA-N CC[C@@H](CCCC[C@@H](CCC[C@H](CCCC(C)C)C)C)C InChI=1S/C21H44/c1-7-19(4)13-8-9-14-20(5)16-11-17-21(6)15-10-12-18(2)3/h18-21H,7-17H2,1-6H3/t19-,20-,21-/m0/s1 296.34 BXGC0014662 Nimbin C30H36O9 NHOIBRJOQAYBJT-IMGVWCFESA-N COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)OC(=O)C InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1 540.24 108058 92412 CHEMBL1774397 BXGC0014663 USTUSOL A C15H24O4 YMOQABSTCGJNMC-NZBPQXDJSA-N OC[C@@]1(O)C(=CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1 (4R,4aS,7S,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one 268.17 44480213 CHEMBL1077415 BXGC0014664 n.a C38H54O6 SHTKYNKUOCCDOU-CRKCRZQWSA-N O=C(OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2O)CCC(C1)(C)C)C)C)/C=C\c1ccc(cc1)O InChI=1S/C38H54O6/c1-33(2)17-19-38(22-33)20-18-36(5)26(31(38)42)12-13-29-34(3)21-27(40)32(43)35(4,28(34)15-16-37(29,36)6)23-44-30(41)14-9-24-7-10-25(39)11-8-24/h7-12,14,27-29,31-32,39-40,42-43H,13,15-23H2,1-6H3/b14-9-/t27-,28-,29-,31-,32+,34+,35+,36-,37-, [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 606.39 76313874 CHEMBL3104848 BXGC0014665 4'-(3-O,4-O,6-O-Triacetyl-beta-D-glucopyranosyloxy)-2',3,3',4-tetrahydroxychalcone C27H28O14 CKEPCIVNAQZGCM-IBLDPMEOSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O InChI=1S/C27H28O14/c1-12(28)37-11-21-25(38-13(2)29)26(39-14(3)30)24(36)27(41-21)40-20-9-6-16(22(34)23(20)35)17(31)7-4-15-5-8-18(32)19(33)10-15/h4-10,21,24-27,32-36H,11H2,1-3H3/b7-4+/t21-,24-,25-,26-,27-/m1/s1 [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl acetate 576.15 14861259 CHEMBL463895 BXGC0014666 4-Demethyl-Epipodophyllotoxin-7'-O-Beta-D-Glucopyranoside C27H30O13 FOVRGQUEGRCWPD-BRLGUANISA-N OC[C@H]1O[C@@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25+,27-/m0/s1 (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 562.17 159949 CHEMBL1778161 BXGC0014667 Mead acid methyl ester C21H36O2 AESHPAQQBZWZMS-UHFFFAOYSA-N CCCCCCCCC=CCC=CCC=CCCCC(=O)OC InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3 methyl icosa-5,8,11-trienoate 320.27 549000 BXGC0014668 rarasaponin VI C50H78O18 UXBDSTDTKIZOPD-ZZTNWBGSSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)O)OC(=O)C)O)O)O InChI=1S/C50H78O18/c1-24-34(55)38(67-43-40(65-26(3)53)36(57)30(22-62-43)64-25(2)52)37(58)41(63-24)68-39-35(56)29(54)21-61-42(39)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7 966.52 24866959 BXGC0014669 n.a C15H22O MPZXOTRFHATPCS-ZFWWWQNUSA-N CC1(C)CCC[C@@]2([C@H]1CCc1c2coc1)C InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13-,15-/m0/s1 218.17 BXGC0014670 n.a C39H44O10 DQYTUBPKRGEWBN-OHGFMTMXSA-N CCCC=CC=C/C=C/[C@]12O[C@H]3[C@](O2)(C(=C)C)[C@@H]([C@H]([C@@]2(O1)[C@H]3[C@@H]1O[C@@]1([C@H]([C@]1([C@H]2C=C(C1=O)C)O)O)CO)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C39H44O10/c1-6-7-8-9-10-11-15-20-36-47-33-29-32-35(22-40,46-32)34(43)37(44)27(21-24(4)30(37)42)39(29,49-36)25(5)31(38(33,48-36)23(2)3)45-28(41)19-18-26-16-13-12-14-17-26/h8-21,25,27,29,31-34,40,43-44H,2,6-7,22H2,1,3-5H3/b9-8?,11-10?,19-18+,20-15+ 672.29 BXGC0014671 sericoside C36H58O11 CMZFNIMQBCBHEX-APNSOIJXSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,32+,33+,34- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 14658050 CHEMBL446040 BXGC0014672 rotenolone C23H22O7 JFVKWCYZKMUTLH-CGYQNGNCSA-N COc1cc2c(cc1OC)OC[C@H]1[C@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20+,23+/m1/s1 410.14 161176 BXGC0014673 Triptoquinone B C20H26O4 RYYRZMIBKOKIRO-UIAACRFSSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CCC1=C2C(=O)C=C(C1=O)C(C)C)C InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1 (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione 330.18 11724191 CHEMBL3800483 BXGC0014674 Caesalpiniaphenol B C14H12O6 KCUVXAULFNGKQN-CQSZACIVSA-N Oc1ccc2c(c1)OC[C@](C2=O)(O)CC1=CCOC1=O InChI=1S/C14H12O6/c15-9-1-2-10-11(5-9)20-7-14(18,12(10)16)6-8-3-4-19-13(8)17/h1-3,5,15,18H,4,6-7H2/t14-/m1/s1 (3R)-3,7-dihydroxy-3-[(5-oxo-2H-furan-4-yl)methyl]-2H-chromen-4-one 276.06 71457914 CHEMBL2208388 BXGC0014675 Longepidunin C C29H30O8 IPBBTFKVCWRSIK-WHEFHEQHSA-N COc1c2OCOc2cc2c1c1c(C[C@H]([C@H]([C@H]2OC(=O)c2ccccc2)C)C)cc(c(c1O)OC)OC InChI=1S/C29H30O8/c1-15-11-18-12-20(32-3)26(33-4)24(30)22(18)23-19(13-21-27(28(23)34-5)36-14-35-21)25(16(15)2)37-29(31)17-9-7-6-8-10-17/h6-10,12-13,15-16,25,30H,11,14H2,1-5H3/t15-,16-,25-/m1/s1 506.19 11540695 BXGC0014676 n.a C20H24O4 OUXSWZRXEDQYNX-DFQSSKMNSA-N COC(=O)[C@@]1(O)CCC[C@]2([C@@H]1CCc1c2cc2c(c1C)cco2)C InChI=1S/C20H24O4/c1-12-13-5-6-17-19(2,8-4-9-20(17,22)18(21)23-3)15(13)11-16-14(12)7-10-24-16/h7,10-11,17,22H,4-6,8-9H2,1-3H3/t17-,19+,20+/m0/s1 328.17 BXGC0014677 6-ETHYL-4-METHOXY-2-PYRANONE C8H10O3 CRYDMVQAZDVQSO-UHFFFAOYSA-N CCc1cc(OC)cc(=O)o1 InChI=1S/C8H10O3/c1-3-6-4-7(10-2)5-8(9)11-6/h4-5H,3H2,1-2H3 6-ethyl-4-methoxypyran-2-one 154.06 11116262 BXGC0014678 9-(3,4-Dimethoxyphenyl)-5-Hydroxy-6H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-8-One C21H16O7 ZYUVOQCJYNAWNV-UHFFFAOYSA-N COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3 9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 380.09 332529 CHEMBL495476 BXGC0014679 Quercetagetin 6,3',4'-trimethyl ether C18H16O8 KDLBPPXQNXUTGJ-UHFFFAOYSA-N COc1cc(ccc1OC)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC InChI=1S/C18H16O8/c1-23-10-5-4-8(6-11(10)24-2)17-16(22)14(20)13-12(26-17)7-9(19)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one 360.08 44259869 BXGC0014680 1,7-bis-(4-hydroxyphenyl)-2,4,6-heptatrienone C19H16O3 WRCGSWXFJPRBPO-CRQXNEITSA-N Oc1ccc(cc1)/C=C/C=C/C=C/C(=O)c1ccc(cc1)O InChI=1S/C19H16O3/c20-17-11-7-15(8-12-17)5-3-1-2-4-6-19(22)16-9-13-18(21)14-10-16/h1-14,20-21H/b2-1+,5-3+,6-4+ (2E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-2,4,6-trien-1-one 292.11 11277770 CHEMBL463329 BXGC0014681 n.a C18H20O6 IQLOULSXIQEXGV-FMGMVOTKSA-N O=C(O[C@@]1(C)C[C@H]([C@]2([C@@H]1[C@@H](O)OC=C2)O)O)/C=C/c1ccccc1 InChI=1S/C18H20O6/c1-17(24-14(20)8-7-12-5-3-2-4-6-12)11-13(19)18(22)9-10-23-16(21)15(17)18/h2-10,13,15-16,19,21-22H,11H2,1H3/b8-7+/t13-,15-,16+,17+,18-/m1/s1 332.13 BXGC0014682 Bergenin C14H16O9 YWJXCIXBAKGUKZ-HJJNZUOJSA-N OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one 328.08 66065 50349518 CHEMBL273019 BXGC0014683 3beta-[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(alpha-L-arabinofuranosyl)-beta-L-arabinopyranosyloxy]-23-hydroxyolean-12-en-28-oic acid C46H74O16 QVBKGGLCKCDNHS-QAGBWMQISA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](O)CO[C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C46H74O16/c1-22-30(50)32(52)34(54)37(58-22)62-36-35(61-38-33(53)31(51)26(19-47)59-38)25(49)20-57-39(36)60-29-11-12-42(4)27(43(29,5)21-48)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5 882.5 101682282 BXGC0014684 n.a C13H22O2 FEQPLOLFLKUQNO-YGSMRRQVSA-N O[C@@H]1C[C@H](C)[C@H](C(C1)(C)C)/C=C/C(=O)C InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/b6-5+/t9-,11+,12+/m0/s1 210.16 BXGC0014685 7-Xylosyltaxol C52H59NO18 ZVEGOBHUZTXSFK-TZIKQHFSSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21, 985.37 11094265 CHEMBL3398369 BXGC0014686 6'-O-Acetylhyperoside C23H22O13 IGLUNMMNDNWZOA-QZGPLKIZSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17+,19+,20-,23+/m1/s1 [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 506.11 25230434 CHEMBL559041 BXGC0014687 BETULINALDEHYDE C30H48O2 FELCJAPFJOPHSD-UHFFFAOYSA-N O=CC12CCC(C2C2C(CC1)(C)C1(C)CCC3C(C1CC2)(C)CCC(C3(C)C)O)C(=C)C InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde 440.37 317607 BXGC0014688 3'-[(beta-D-Glucopyranosyl)oxy]-4',5,5',7-tetrahydroxyflavone C21H20O12 XYILCYMQHZSECK-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-5,15,18-24,26-30H,6H2/t15-,18-,19+,20-,21-/m1/s1 2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one 464.1 49864408 CHEMBL1221723 BXGC0014689 Corlumine C21H21NO6 SZDGAZFTAUFFQH-RBUKOAKNSA-N COc1cc2c(cc1OC)CCN([C@@H]2[C@@H]1OC(=O)c2c1ccc1c2OCO1)C InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1 (6R)-6-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one 383.14 5316069 BXGC0014690 3,3'-Dihydroxy-4',5-Dimethoxybibenzyl C16H18O4 SDXKZPQOVUDXIY-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)OC)cc(c1)O InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-16(20-2)15(18)9-11/h5-10,17-18H,3-4H2,1-2H3 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol 274.12 3085362 CHEMBL426871 BXGC0014691 Demissine C50H83NO20 PAKKOGHQESRQNE-QFQMQJEVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4C(C)[C@H]4N3C[C@H](CC4)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)66-46-41(62)39(60)36(57)32(69-46)19-65-48-44(71-47-42(63)38(59)35(56)30(16-52)67-47)43(37(58)31(17-53)68-48)70-45-40(61)34(55)29(54)18-64-45/ 1017.55 11968403 BXGC0014692 mustakone C15H22O CTFSUCDHRVDRKG-MGZXXMPLSA-N CC([C@@H]1CCC2(C3C1C2C(=O)C=C3C)C)C InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12?,13?,14?,15?/m0/s1 218.17 24816380 BXGC0014693 Tenuifoliose O C61H76O35 YNJSWWOZTTVMBE-HSMVKCCNSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O[C@@H]1O[C@H](CO)[C@ InChI=1S/C61H76O35/c1-26(66)83-24-39-51(85-27(2)67)52(91-57-47(77)45(75)42(72)35(20-62)86-57)49(79)59(89-39)92-53-50(90-41(71)17-13-29-11-15-32(69)34(19-29)82-4)38(23-65)88-60(54(53)93-58-48(78)46(76)43(73)36(21-63)87-58)96-61(25-84-40(70)16-12-28-10-14-3 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S 1368.42 10486650 BXGC0014694 n.a C35H62O14S YIPGXEZXJCORPI-UFKONUOYSA-M OC[C@H]1O[C@@H](OCC[C@H](C(C)C)CC[C@H]([C@H]2C[C@@H]([C@@H]3[C@]2(C)CC[C@H]2[C@@]3(O)C[C@H]([C@@]3([C@]2(C)CC[C@@H](C3)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)OS(=O)(=O)[O-] InChI=1S/C35H62O14S/c1-18(2)20(10-13-47-31-29(49-50(44,45)46)28(41)27(40)24(17-36)48-31)7-6-19(3)22-14-23(38)30-32(22,4)11-9-25-33(5)12-8-21(37)15-35(33,43)26(39)16-34(25,30)42/h18-31,36-43H,6-17H2,1-5H3,(H,44,45,46)/p-1/t19-,20-,21+,22-,23+,24-,25-,26-,2 737.38 BXGC0014695 Loratadine C22H23ClN2O2 JCCNYMKQOSZNPW-UHFFFAOYSA-N CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1 InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate 382.14 3957 DB00455 22876 CHEMBL998 BXGC0014696 n.a C22H24N2O6 GFMJIBZTXMWGAU-NBZNWSEZSA-N COC(=O)[C@@]12CC[C@@]34[C@H]5[C@@]2([C@H](CN5CC[C@@H]4O)C(=O)C3)c2c(N1)c1OCOc1cc2 InChI=1S/C22H24N2O6/c1-28-19(27)21-6-5-20-8-13(25)12-9-24(7-4-15(20)26)18(20)22(12,21)11-2-3-14-17(16(11)23-21)30-10-29-14/h2-3,12,15,18,23,26H,4-10H2,1H3/t12-,15+,18+,20-,21-,22+/m1/s1 412.16 BXGC0014697 n.a C26H26O6 KJTDZAHLWHEULN-QFIPXVFZSA-N COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC([C@H](C1)O)(C)C)(C)C InChI=1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3/t22-/m0/s1 (3S)-3-hydroxy-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one 434.17 BXGC0014698 3beta-(beta-D-Glucopyranosyloxy)oleana-11,13(18)-diene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C54H86O22 HQDDUHPRGCHBRV-UXYVOALQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=C4CC(CC3)(C)C)C=C[C@H]3[C@@]5(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O) InChI=1S/C54H86O22/c1-23-32(57)35(60)39(64)45(70-23)75-43-27(21-56)72-44(42(67)38(43)63)69-22-28-34(59)37(62)41(66)47(73-28)76-48(68)54-17-15-49(2,3)19-25(54)24-9-10-30-51(6)13-12-31(74-46-40(65)36(61)33(58)26(20-55)71-46)50(4,5)29(51)11-14-53(30,8)52(24, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S, 1086.56 102271936 BXGC0014699 Typhaneoside C34H42O20 POMAQDQEVHXLGT-CBEPAHTESA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O)O)O InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10?,11?,18?,20 3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 770.23 44259365 BXGC0014700 3-Hydroxy-4',5,6,7-tetramethoxyflavone C19H18O7 HHWBLKJFIVNPLK-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1O)OC)OC InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-16(21)15(20)14-12(26-17)9-13(23-2)18(24-3)19(14)25-4/h5-9,21H,1-4H3 3-hydroxy-5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one 358.11 24752965 BXGC0014701 hemsleyatine C25H42N2O7 ZWUFSCXXMINYCW-DCQLVONUSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H](C2)OC)O)N)[C@H](C[C@H]1O)OC InChI=1S/C25H42N2O7/c1-6-27-10-22(11-31-2)13(28)7-14(32-3)25-12-8-24(30)15(33-4)9-23(26,16(12)21(24)29)17(20(25)27)18(34-5)19(22)25/h12-21,28-30H,6-11,26H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23-,24+,25+/m1/s1 482.3 101239158 BXGC0014702 2-Decyne C10H18 RWDDSTHSVISBEA-UHFFFAOYSA-N CCCCCCCC#CC InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3,5,7-10H2,1-2H3 dec-2-yne 138.14 75424 BXGC0014703 Bupleuroside VI C41H68O14 LRSZCABOCNICES-PFICTPMUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3OC=C3[C@@]2(C)CC(C2(C3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-20-27(46)32(55-33-30(49)29(48)28(47)23(16-42)53-33)31(50)34(52-20)54-26-9-10-37(4)24(38(26,5)18-43)8-11-39(6)35(37)51-17-22-21-14-36(2,3)12-13-41(21,19-44)25(45)15-40(22,39)7/h17,20-21,23-35,42-50H,8-16,18-19H2,1-7H3/t20-,21?,23-,24? 784.46 6324860 BXGC0014704 n.a C15H22O4 AACJDWCUEJRPLO-RYLXDPBVSA-N OC/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)[C@H](C)C(=O)O2)/C InChI=1S/C15H22O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,10,12-14,16-17H,3-4,7-8H2,1-2H3/b9-6+,11-5+/t10-,12-,13+,14+/m0/s1 266.15 BXGC0014705 Butrin C27H32O15 QVCQYYYTMIZOGK-HBPRQHIFSA-N OCC1OC(Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)OC2OC(CO)C(C(C2O)O)O)O)C(C(C1O)O)O InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1 (2S)-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 596.17 42607821 BXGC0014706 Bisindigotin C32H18N4O2 LZGZSWNCEMPXSX-HYOGKJQXSA-N O=C1c2ccccc2N/C/1=C/1\N=c2c(=C1c1c([nH]c3c1cccc3)C1=Nc3c(C1=O)cccc3)cccc2 InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,33,36H/b30-28- 490.14 135545472 CHEMBL474468 BXGC0014707 Dehydroevodiamine C19H15N3O VXHNSVKJHXSKKM-UHFFFAOYSA-O O=c1c2ccccc2n(c2=C3C(=c4c(=[NH+]3)cccc4)CCn12)C InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3/p+1 302.13 156372 50131047 CHEMBL81923 BXGC0014708 n.a C28H27N7O3 QKJPOADHHFUXBX-OXROKGFYSA-N O=C1N(C)C(=O)[C@]2(N1C)Cc1c3ccccc3[nH]c1[C@@]1([C@H]2c2c[nH]c3c2cccc3)N(C)C(=N)N(C1=O)C InChI=1S/C28H27N7O3/c1-32-24(37)28(34(3)25(32)29)21(18-14-30-19-11-7-5-10-16(18)19)27(23(36)33(2)26(38)35(27)4)13-17-15-9-6-8-12-20(15)31-22(17)28/h5-12,14,21,29-31H,13H2,1-4H3/b29-25+/t21-,27-,28+/m0/s1 509.22 BXGC0014709 Erystagallin A C26H30O5 OOAXWUFECWLVEQ-IZZNHLLZSA-N COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]2(O)COc2c1cc(CC=C(C)C)c(c2)O InChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1 (6aS,11aS)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol 422.21 10410005 50311586 CHEMBL1088462 BXGC0014710 cuscohygrine C13H24N2O ZEBIACKKLGVLFZ-TXEJJXNPSA-N O=C(C[C@@H]1CCCN1C)C[C@H]1CCCN1C InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+ 1-[(2S)-1-methylpyrrolidin-2-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one 224.19 1201543 BXGC0014711 ciwujianoside C1 C52H82O21 HMQSPQLUUHPGBG-MCVRKTBJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(=C)C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-46-40(63)36(59)34(57)28(70-46)21-67-43-41(64)37(60)42(27(19-53)69-43)72-45-39(62)35(58)32(55)23(2)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-44-38(61)33(56)26(54)20-66-4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-6a,6b,9,9,12a-pentamethyl-2-methylidene-10 1042.53 163950 BXGC0014712 Triptofordin E C33H38O11 UYXVZENRQIZTDR-JTCSBRFMSA-N CC(=O)OCC12[C@@H](Oc3ccccc3)[C@@H](OC(=O)C)CC(C32OC(C(C(=O)[C@H]1Oc1ccccc1)C3OC(=O)C)(C)C)(C)O InChI=1S/C33H38O11/c1-19(34)39-18-32-27(42-22-13-9-7-10-14-22)24(40-20(2)35)17-31(6,38)33(32)28(41-21(3)36)25(30(4,5)44-33)26(37)29(32)43-23-15-11-8-12-16-23/h7-16,24-25,27-29,38H,17-18H2,1-6H3/t24-,25?,27-,28?,29+,31?,32?,33?/m0/s1 610.24 5322130 BXGC0014713 (1R,7aalpha)-1alpha-Ethoxy-3beta,7beta-epoxy-4-methylene-6alpha-acetoxy-7-(chloromethyl)octahydrocyclopenta[c]pyran-4aalpha-ol C14H19ClO6 NRJFYYSNYKMATB-ARFNZGECSA-N CCO[C@@H]1O[C@H]2O[C@]3([C@@H]1[C@](C2=C)(O)C[C@@H]3OC(=O)C)CCl InChI=1S/C14H19ClO6/c1-4-18-12-10-13(17)5-9(19-8(3)16)14(10,6-15)21-11(20-12)7(13)2/h9-12,17H,2,4-6H2,1,3H3/t9-,10-,11-,12+,13-,14+/m0/s1 318.09 49831712 CHEMBL1270453 BXGC0014714 (E)-2-Methyl-2-butenoic acid (3R)-2,7-dioxo-3alpha,9-dimethyl-6alpha-formyl-2,3,3abeta,4,5,6,6abeta,7,9abeta,9balpha-decahydroazuleno[4,5-b]furan-4alpha-yl ester C20H24O6 VLYGZNZMBINDJK-MQLYCVJHSA-N O=C[C@H]1C[C@@H](OC(=O)/C(=C/C)/C)[C@@H]2[C@@H]([C@@H]3[C@H]1C(=O)C=C3C)OC(=O)[C@@H]2C InChI=1S/C20H24O6/c1-5-9(2)19(23)25-14-7-12(8-21)17-13(22)6-10(3)15(17)18-16(14)11(4)20(24)26-18/h5-6,8,11-12,14-18H,7H2,1-4H3/b9-5+/t11-,12-,14-,15+,16-,17-,18-/m1/s1 [(3R,3aR,4R,6S,6aR,9aR,9bR)-6-formyl-3,9-dimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 360.16 101794217 BXGC0014715 zedoarol C15H18O3 CKDRPCYJCDMPFO-PGUXBMHVSA-N C=C1Cc2occ(c2C(=O)[C@]2([C@H]1CC[C@@H]2C)O)C InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1 (5aS,8S,8aS)-8a-hydroxy-1,8-dimethyl-5-methylidene-5a,6,7,8-tetrahydro-4H-azuleno[6,5-b]furan-9-one 246.13 46173920 BXGC0014716 HERNANDIFOLINE C29H33NO9 YYOXLLHHBARIFS-UXBLZVDNSA-N COc1ccc(cc1O)/C=C/C(=O)OC1CC23CCNC43C(C1OC)(OC)OC(c1c2c(O)c(cc1)OC)C4 InChI=1S/C29H33NO9/c1-34-19-8-5-16(13-18(19)31)6-10-23(32)38-22-14-27-11-12-30-28(27)15-21(39-29(28,37-4)26(22)36-3)17-7-9-20(35-2)25(33)24(17)27/h5-10,13,21-22,26,30-31,33H,11-12,14-15H2,1-4H3/b10-6+ 539.22 5475263 CHEMBL1972351 BXGC0014717 Ebracteolatanolide A C20H28O4 LDVDGGIHTUCGMX-ZDKYKMBBSA-N OC1[C@@H]2OC(=O)C(=C2C2C3([C@@H]1C1(C)CCCC([C@H]1CC3)(C)C)O2)C InChI=1S/C20H28O4/c1-10-12-14(23-17(10)22)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15)16(12)24-20/h11,13-16,21H,5-9H2,1-4H3/t11-,13?,14-,15+,16?,19?,20?/m1/s1 332.2 5316987 BXGC0014718 n.a C18H18O6 KDJZPCLLOPNECJ-HNNXBMFYSA-N CCOC(=O)c1c(O)cc(c2c1O[C@@H](CC2)c1ccc(cc1)O)O InChI=1S/C18H18O6/c1-2-23-18(22)16-14(21)9-13(20)12-7-8-15(24-17(12)16)10-3-5-11(19)6-4-10/h3-6,9,15,19-21H,2,7-8H2,1H3/t15-/m0/s1 330.11 BXGC0014719 Soyasaponin A4 C58H94O28 WHWHCFYJQUUYCS-ZDVGFWCHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)OC2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C InChI=1S/C58H94O28/c1-53(2)16-23-22-8-9-29-55(4)12-11-30(81-52-44(37(70)36(69)42(83-52)47(75)76)85-51-43(35(68)33(66)27(18-60)80-51)84-50-39(72)34(67)32(65)26(17-59)79-50)56(5,21-61)28(55)10-13-58(29,7)57(22,6)15-14-54(23,3)46(45(53)74)86-49-40(73)41(25(6 (2S,3S,4S,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen- 1238.59 6326064 BXGC0014720 Turkesterone C27H44O8 WSBAGDDNVWTLOM-XHZKDPLLSA-N O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](CCC(O)(C)C)O)(O)C InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 496.3 14376672 CHEMBL2087140 BXGC0014721 n.a C9H7O4 CADUUAXPWMSTSU-UHFFFAOYSA-N Oc1cc2O[CH]CC(=O)c2c(c1)O InChI=1S/C9H7O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h2-4,10,12H,1H2 180.04 BXGC0014722 n.a C36H58O11 LMTXGILOMFIAKG-GGKDQYFCSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@](CC3=C3[C@](CC2)(C)[C@]2(C)CC[C@H]4[C@]([C@H]2CC3)(C)C[C@H]([C@@H]([C@@]4(C)CO)O)O)(C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(17-38)10-12-36(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(40)28(44)33(3,18-39)23(32)8-9-35(24,34)5/h21-29,37-44H,6-18H2,1-5H3/t21-,22-,23+,24-,25-,26+,27-,28+,29+,31+,32+,33+,34-,35-,3 666.4 BXGC0014723 n.a C30H44O8 LJNJWDPGWKJSEY-AZSUSNGZSA-N O=C1C[C@H]2OO[C@@H]3[C@H]4C[C@]2([C@@H](C(O1)(C)C)CC[C@H]4[C@]1([C@@](C3)(C)[C@H]2[C@H](C)C[C@@]3(O[C@@H]2C1)C[C@H](C(=O)O3)C)C)O InChI=1S/C30H44O8/c1-15-10-29(11-16(2)25(32)36-29)34-20-14-27(5)18-7-8-21-26(3,4)35-23(31)9-22-30(21,33)12-17(18)19(37-38-22)13-28(27,6)24(15)20/h15-22,24,33H,7-14H2,1-6H3/t15-,16-,17+,18-,19+,20-,21-,22-,24+,27+,28-,29+,30-/m1/s1 532.3 BXGC0014724 (E)-3-[6-O-(3,5-Dimethoxy-4-hydroxybenzoyl)-beta-D-glucopyranosyloxy]stilbene-4',5-diol C29H30O12 SARSZJDBDZHKQN-IOAVGLNOSA-N COc1cc(cc(c1O)OC)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H30O12/c1-37-21-11-17(12-22(38-2)24(21)32)28(36)39-14-23-25(33)26(34)27(35)29(41-23)40-20-10-16(9-19(31)13-20)4-3-15-5-7-18(30)8-6-15/h3-13,23,25-27,29-35H,14H2,1-2H3/b4-3+/t23-,25-,26+,27-,29-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 570.17 11555996 BXGC0014725 Stizophyllin C21H28O4 IWQKGRNFKYKJHS-KQFCJCSDSA-N O[C@@H]1C=C2CC=C3[C@@H]([C@]2(C[C@H]1O)C)C[C@H]([C@]1([C@H]3CC=C1C(=O)C)C)O InChI=1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-19,23-25H,4,7,9-10H2,1-3H3/t15-,16-,17+,18+,19+,20-,21+/m0/s1 1-[(2R,3R,9S,10R,12R,13S,14S)-2,3,12-trihydroxy-10,13-dimethyl-2,3,6,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 344.2 13890847 CHEMBL477890 BXGC0014726 Interiorin C27H30O8 NACPYYYBTUKNNL-YSKMNHBWSA-N C/C=C(\C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(=O)C(=C([C@@]32c2c1cc1OCOc1c2OC3)OC)OC)/C InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(28)22(30-5)25(31-6)27(16)11-32-24-20(27)17(21)10-19-23(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1 482.19 14755542 CHEMBL483434 BXGC0014727 1,4,5,6,7,7a-hexahydro-4-methyl-7-2h-inden-2-one C13H20O SPUHUUUOQNMMPE-UHFFFAOYSA-N O=C1C=C2C(C1)C(CCC2C)C(C)C InChI=1S/C13H20O/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11)12/h6,8-9,11,13H,4-5,7H2,1-3H3 4-methyl-7-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-2-one 192.15 539806 BXGC0014728 Platyphylline C18H27NO5 BTHCJHQOYFUIMG-AMPYMHEGSA-N C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2C3[C@@H](OC1=O)CCN3CC2 InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14+,15?,18+/m1/s1 337.19 6428025 BXGC0014729 n.a C9H18O6 UTLUVTKMAWSZKV-WUNNTHRKSA-N COC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1OC)O)OC InChI=1S/C9H18O6/c1-12-4-5-7(13-2)6(10)8(14-3)9(11)15-5/h5-11H,4H2,1-3H3/t5-,6+,7-,8-,9+/m1/s1 (2S,3R,4S,5S,6R)-3,5-dimethoxy-6-(methoxymethyl)oxane-2,4-diol 222.11 13887303 BXGC0014730 cleroindicin F C8H10O3 HSGPAWIMHOPPDA-JGVFFNPUSA-N O=C1C=C[C@@]2([C@H](C1)OCC2)O InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m0/s1 (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one 154.06 10725564 BXGC0014731 3,4-dihydroxyphenyllactic acid C9H10O5 PAFLSMZLRSPALU-MRVPVSSYSA-N OC(=O)[C@@H](Cc1ccc(c(c1)O)O)O InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1 (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid 198.05 11600642 CHEMBL4218391 BXGC0014732 n.a C20H30O3 XPTSDPRUKSPAHC-RBLKCTMESA-N CC(=C)[C@H]1CC(=O)[C@]2([C@H]1CCC(=C)[C@@H](O)CC[C@]1([C@H](C2)O1)C)C InChI=1S/C20H30O3/c1-12(2)14-10-17(22)19(4)11-18-20(5,23-18)9-8-16(21)13(3)6-7-15(14)19/h14-16,18,21H,1,3,6-11H2,2,4-5H3/t14-,15+,16+,18+,19-,20+/m1/s1 318.22 70676029 BXGC0014733 Gigantol C16H18O4 BMSPEISBKGSBTR-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)O)cc(c1)O InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-15(18)16(9-11)20-2/h5-10,17-18H,3-4H2,1-2H3 4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol 274.12 10221179 50346823 CHEMBL219553 BXGC0014734 3,4beta-Dihydro-15-dehydrolactucopicrin C23H22O7 VJUBMORWJMSGDS-CDDYUONCSA-N O=CC1CC(=O)C2=C(C)CC([C@@H]3C(C12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14?,17?,20-,21?,22?/m1/s1 [(3aR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 410.14 5316703 BXGC0014735 n.a C28H40O11 NHCLXSSUPOPGTR-PNGGCNCRSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](C(=C([C@H](C[C@@H]1O)O)C)OC(=O)C)OC(=O)C)C InChI=1S/C28H40O11/c1-13-21(34)11-22(35)19(12-29)9-24(37-16(4)31)20-10-23(36-15(3)30)14(2)25(28(20,7)8)27(39-18(6)33)26(13)38-17(5)32/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-13?/t20-,21-,22-,23-,24-,27+/m0/s1 [(1R,2S,3E,5S,7S,10R,13S)-2,9,10-triacetyloxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate 552.26 BXGC0014736 Isovanillin C8H8O3 JVTZFYYHCGSXJV-UHFFFAOYSA-N O=Cc1ccc(c(c1)O)OC InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3 3-hydroxy-4-methoxybenzaldehyde 152.05 12127 50240367 CHEMBL275563 BXGC0014737 Buddlejoside A4 C33H42O17 VORMEQNHMJOLMM-KASFRZMWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)OC(=O)/C=C/c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H42O17/c1-14-26(47-20(37)9-6-16-4-7-17(42-3)8-5-16)28(45-15(2)36)25(41)32(44-14)48-27-18-10-11-43-30(21(18)33(13-35)29(27)50-33)49-31-24(40)23(39)22(38)19(12-34)46-31/h4-11,14,18-19,21-32,34-35,38-41H,12-13H2,1-3H3/b9-6+/t14-,18+,19+,21+,22+,2 [(2S,3S,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4-acetyloxy-5-hydroxy-2-methyloxan-3-yl] (E)-3-(4-me 710.24 53248765 CHEMBL1779144 BXGC0014738 Caryophyllenol I C15H24O DWUYGFWOANEJRE-GEMYPJNZSA-N C=C1CC[C@H](O)/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14+/m1/s1 (1R,3Z,5S,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-ol 220.18 12312991 CHEMBL4065660 BXGC0014739 Patulitrin C22H22O13 AFCDXKGLUDDXCK-LMTLLXHESA-N OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 494.11 5320435 CHEMBL480855 BXGC0014740 Trans-E-Viniferin C28H22O6 FQWLMRXWKZGLFI-BQYFGGCBSA-N Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m0/s1 5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 454.14 5315233 CHEMBL498439 BXGC0014741 zincophorin C33H60O7 XMCIULDTDFJACK-FXLACHKASA-N CCC[C@H](/C=C(/[C@@H]([C@@H](/C=C/CC[C@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@H]1O[C@@H](CC[C@@H]1C)[C@@H](C(=O)O)C)C)O)C)O)C)O)C)O)\C)C InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+ (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid 568.43 11757702 BXGC0014742 Trigoneoside IA C44H74O19 TVNGRDSDHVARNR-RFLZHNRCSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)C[C@H]([C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18- 906.48 91864537 BXGC0014743 Shashenoside I C22H32O13 NUPDNAYTDRTFOD-WFRIJLMHSA-N C=CCc1cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H32O13/c1-3-4-9-5-10(31-2)20(35-22-19(30)17(28)15(26)13(8-24)34-22)11(6-9)32-21-18(29)16(27)14(25)12(7-23)33-21/h3,5-6,12-19,21-30H,1,4,7-8H2,2H3/t12-,13-,14-,15-,16+,17+,18-,19-,21-,22+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-methoxy-5-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol 504.18 15714546 BXGC0014744 staminol C C38H44O12 UIOAMSFHGBMZTF-MYFRPNQSSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](OC(=O)C)[C@@H](O)[C@H](C([C@@H]3C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)OC(=O)C)(C)C)OC(=O)c1ccccc1 InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(27(41)31(36)48-21(3)40)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,36-,37-,38- [(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-5,10-diacetyloxy-7-benzoyloxy-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 11490943 CHEMBL449565 BXGC0014745 n.a C15H20O3 LKLXPSFQDGBFPS-WVFFKWQOSA-N O=C1O[C@H]2[C@H]([C@H]1C)CCC(=C1[C@@H]2[C@@](C)(O)C=C1)C InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h6-7,9,11-13,17H,4-5H2,1-3H3/t9-,11+,12+,13+,15+/m1/s1 248.14 BXGC0014746 n.a C20H26O11 QPBBQXZJTIVCTO-CMEFXGIWSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4[C@@H]([C@@H]2[C@]([C@H]3[C@@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C)O InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10+,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1 442.15 BXGC0014747 n.a C31H20O10 CWDHFSUXDBJDID-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)O InChI=1S/C31H20O10/c1-39-18-8-4-15(5-9-18)31-28(30(38)25-19(34)10-17(33)11-23(25)41-31)27-21(36)13-24-26(29(27)37)20(35)12-22(40-24)14-2-6-16(32)7-3-14/h2-13,32-34,36-37H,1H3 552.11 BXGC0014748 5-epi-aristolochene C15H24 YONHOSLUBQJXPR-UMVBOHGHSA-N CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)CCC2 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 (4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 204.19 5460659 BXGC0014749 3,3,5-Trimethylcyclohexene C9H16 GQVLBFQEABXQDC-UHFFFAOYSA-N CC1CC=CC(C1)(C)C InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h4,6,8H,5,7H2,1-3H3 3,3,5-trimethylcyclohexene 124.13 79031 BXGC0014750 Scopolamine C17H21NO4 STECJAGHUSJQJN-QBMZJCKTSA-N OCC(c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14+,15-,16+ 303.15 6451257 BXGC0014751 Durenol C10H14O KLAQSPUVCDBEGF-UHFFFAOYSA-N Cc1cc(C)c(c(c1C)O)C InChI=1S/C10H14O/c1-6-5-7(2)9(4)10(11)8(6)3/h5,11H,1-4H3 2,3,5,6-tetramethylphenol 150.1 10694 BXGC0014752 Longikaurin F C24H32O8 NWQZANHFNNXIAG-MTGBBYQYSA-N CC(=O)OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@@](O)(OC2)[C@]12[C@H]3[C@H](OC(=O)C)C[C@H](C1)C(=C)C2=O InChI=1S/C24H32O8/c1-12-15-8-16(32-14(3)26)17-22-7-5-6-21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(17,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16-,17+,18-,20+,21+,22-,23+,24-/m1/s1 448.21 101277268 BXGC0014753 n.a C11H16O6 OBLNJNBQSMDQKK-MMNVZLKDSA-N COC(=O)[C@H]1COC(=O)[C@@H]2[C@@H]1[C@H](O)C[C@]2(C)O InChI=1S/C11H16O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h5-8,12,15H,3-4H2,1-2H3/t5-,6+,7-,8-,11-/m0/s1 244.09 BXGC0014754 Delphinine C33H45NO9 REVYTWNGZDPRKE-KESPAZQLSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,30+,31+,32-,33+/m1/s1 599.31 91667681 BXGC0014755 Tamaulipin B C15H20O3 XQVSREKNQZKAKU-WQURXQIUSA-N C/C/1=C\C[C@@H](O)/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13+,14+/m0/s1 (3aS,6E,9R,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 248.14 12443214 BXGC0014756 (1R,2S,4R,8S)-p-Menthane-2,8,9-triol C10H20O3 QOYJDVFOAJUXAR-DOLQZWNJSA-N OC[C@]([C@@H]1CC[C@H]([C@H](C1)O)C)(O)C InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1 (2S)-2-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol 188.14 21593209 BXGC0014757 n.a C21H20O9 OTQBOJJHLNJPTK-MWCGGFADSA-N OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)[C@@H](c1c(O)ccc2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C21H20O9/c22-8-15-17(26)19(28)21(30-15)18(27)16-12(24)6-5-11-13(25)7-14(29-20(11)16)9-1-3-10(23)4-2-9/h1-7,15,17-19,21-24,26-28H,8H2/t15-,17-,18-,19+,21-/m1/s1 416.11 BXGC0014758 Daucol C15H26O2 VLIUMVVQGMLOJG-NLXYCFSDSA-N CC([C@H]1CC[C@]2(C31CC[C@@](O3)(C)[C@H](C2)O)C)C InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15?/m1/s1 238.19 6432757 BXGC0014759 (1R,5R,6S,7S,8S,10R,11S)-6-Hydroxy-4-Oxopseudoguai-2(3)-En-12,8-Olide C15H20O4 ICKWITMQEROMDG-KRPLCOHASA-N C[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10+,12-,13+,15+/m1/s1 (1S,3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione 264.14 15558960 CHEMBL1911129 BXGC0014760 Propen-2-ol C3H6O NARVIWMVBMUEOG-UHFFFAOYSA-N CC(=C)O InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 prop-1-en-2-ol 58.04 141483 BXGC0014761 methyl formate C2H4O2 TZIHFWKZFHZASV-UHFFFAOYSA-N COC=O InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 methyl formate 60.02 7865 CHEMBL295026 BXGC0014762 latilagascene F C27H34O5 PUMUUUQEIUDTCS-WMBVEYRISA-N C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H]1O[C@]1(C)CC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)OC(=O)c1ccccc1 InChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(31-26)20-21(28)16(2)14-27(20,22(15)29)32-24(30)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,28H,11-12,14H2,1-5H3/b15-13+/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1 438.24 44588922 CHEMBL519354 BXGC0014763 orientin C21H20O11 PLAPMLGJVGLZOV-VPRICQMDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 448.1 5281675 84982 CHEMBL520866 BXGC0014764 Annocherine B C18H17NO4 UGPTYMLHEHFVJS-SFHVURJKSA-N CO[C@H](c1nccc2c1cc(O)c(c2)OC)c1ccc(cc1)O InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3/t18-/m0/s1 1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol 311.12 5319094 BXGC0014765 n.a C16H23Cl4N3O2S UTMCZQWBPGZOMZ-GARJFASQSA-N ClC([C@H](C[C@@H](N(C(=O)C[C@@H](C(Cl)Cl)C)C)C(=NCc1nccs1)O)C)Cl InChI=1S/C16H23Cl4N3O2S/c1-9(14(17)18)6-11(16(25)22-8-12-21-4-5-26-12)23(3)13(24)7-10(2)15(19)20/h4-5,9-11,14-15H,6-8H2,1-3H3,(H,22,25)/t9-,10-,11+/m0/s1 (2R,4S)-5,5-dichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide 461.03 21601926 BXGC0014766 2,6-octadienol C8H14O ONYJRUXYOCZIAW-UHFFFAOYSA-N CC=CCCC=CCO InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2-3,6-7,9H,4-5,8H2,1H3 octa-2,6-dien-1-ol 126.1 3024796 BXGC0014767 terprenin C25H26O6 XPNTUFZVLSDQBO-UHFFFAOYSA-N COc1cc(c2ccc(cc2)O)c(c(c1c1ccc(c(c1)O)OCC=C(C)C)O)OC InChI=1S/C25H26O6/c1-15(2)11-12-31-21-10-7-17(13-20(21)27)23-22(29-3)14-19(25(30-4)24(23)28)16-5-8-18(26)9-6-16/h5-11,13-14,26-28H,12H2,1-4H3 2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol 422.17 9932003 BXGC0014768 Lanatoside C C49H76O20 JAYAGJDXJIDEKI-PTGWOZRBSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23, [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]ox 984.49 656630 CHEMBL506569 BXGC0014769 Eremofukinone C15H24O GTLSDZFMBIECEJ-CORIIIEPSA-N O=C1CC[C@@H]([C@@]2([C@H]1CCC(=C(C)C)C2)C)C InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m0/s1 (4S,4aR,8aR)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-one 220.18 5317159 BXGC0014770 taraxerone C30H48O DBCAVZSSFGIHQZ-UHFFFAOYSA-N O=C1CCC2(C(C1(C)C)CCC1(C2CCC2(C1=CCC1(C2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3 4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one 424.37 500344 BXGC0014771 Astragalin Heptaacetate C35H34O18 XNIDEUYQVRRKJJ-FZPNTLRJSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC(=O)C)cc(c3)OC(=O)C)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C35H34O18/c1-15(36)44-14-27-31(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(52-27)53-32-29(43)28-25(47-18(4)39)12-24(46-17(3)38)13-26(28)51-30(32)22-8-10-23(11-9-22)45-16(2)37/h8-13,27,31,33-35H,14H2,1-7H3/t27-,31-,33+,34-,35+/m1/s1 [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate 742.17 12900986 CHEMBL1774168 BXGC0014772 3-Methoxy-4-[6-O-(3,5-dimethoxy-4-hydroxybenzoyl)-beta-D-glucopyranosyloxy]benzoic acid C23H26O13 VZZORQCDLWXFQF-PUIBNRJISA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O InChI=1S/C23H26O13/c1-31-13-6-10(21(28)29)4-5-12(13)35-23-20(27)19(26)18(25)16(36-23)9-34-22(30)11-7-14(32-2)17(24)15(8-11)33-3/h4-8,16,18-20,23-27H,9H2,1-3H3,(H,28,29)/t16-,18-,19+,20-,23-/m1/s1 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid 510.14 16203399 BXGC0014773 Dehydrocarveol C10H14O SUSDZWDMNJCYTN-UHFFFAOYSA-N CC1=CC=C(CC1O)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-5,10-11H,1,6H2,2-3H3 2-methyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-ol 150.1 527142 BXGC0014774 Phytol C20H40O BOTWFXYSPFMFNR-RTBURBONSA-N OCC=C(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/t18-,19-/m1/s1 (7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol 296.31 9018 BXGC0014775 n.a C61H76O35 WFTPLBNFVSTVQL-YIASWGHDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)COC(=O)C)O[C@@]2(COC(=O)/C=C\c3ccc(c(c3)O)OC)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-10-14-31(67)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-11-15-3 1368.42 BXGC0014776 Hongguanggenin C28H48O5 VBBBEPSYZZJGLL-XIKZFJPTSA-N CC[C@H]1[C@H](C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O[C@]1(C)OC[C@@H](CC1O)C InChI=1S/C28H48O5/c1-6-19-24(33-28(5)25(31)11-16(2)15-32-28)14-21-18-13-23(30)22-12-17(29)7-9-27(22,4)20(18)8-10-26(19,21)3/h16-25,29-31H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21+,22-,23+,24+,25?,26-,27-,28+/m1/s1 (3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-3-hydroxy-2,5-dimethyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol 464.35 52931465 BXGC0014777 (R)-p-Mentha-1,5-diene-8-ol C10H16O FQEXRDMYDXBXEO-VIFPVBQESA-N CC1=CC[C@H](C=C1)C(O)(C)C InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-6,9,11H,7H2,1-3H3/t9-/m0/s1 2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propan-2-ol 152.12 13965283 BXGC0014778 peimisine C27H41NO3 KYELXPJVGNZIGC-OUJFGGGASA-N O[C@H]1CC[C@]2(C(C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)NC[C@H](C1)C)C InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22?,24+,25-,26+,27-/m0/s1 (3S,3'R,3'aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one 427.31 102119835 BXGC0014779 thymidine C10H14N2O5 IQFYYKKMVGJFEH-CKHMMZHJSA-N OC[C@H]1O[C@H](C[C@]1([2H])O)n1cc(C)c(nc1=O)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i6D 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione 242.09 11085982 BXGC0014780 3-Methyl-3-buten-2-one C5H8O ZGHFDIIVVIFNPS-UHFFFAOYSA-N CC(=O)C(=C)C InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 3-methylbut-3-en-2-one 84.06 13143 BXGC0014781 n.a C27H26O10 AXWRJPJILHTYGR-UHFFFAOYSA-N COc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)OC)C(=O)OC InChI=1S/C27H26O10/c1-13-7-16(33-4)10-19(28)22(13)26(31)36-17-8-14(2)23(20(29)11-17)27(32)37-18-9-15(3)24(25(30)35-6)21(12-18)34-5/h7-12,28-29H,1-6H3 510.15 BXGC0014782 Icosapent C20H30O2 JAZBEHYOTPTENJ-JLNKQSITSA-N CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid 302.22 446284 DB00159 EPA 50242349 CHEMBL460026 BXGC0014783 Decussatin C16H14O6 VYRIGRQQKUZPEX-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)OC InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3 8-hydroxy-1,2,6-trimethoxyxanthen-9-one 302.08 5378284 50089690 CHEMBL26323 BXGC0014784 n.a C20H34O2 MGQCJMAMKIFKOH-HHQLMWAKSA-N O=C/C=C(/CC[C@H]1[C@](C)(O)CC[C@H]2[C@]1(C)CCCC2(C)C)\C InChI=1S/C20H34O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,14,16-17,22H,6-9,11-13H2,1-5H3/b15-10+/t16-,17-,19+,20-/m1/s1 306.26 BXGC0014785 Microlepin C27H46O8 VKJDYXCAVKUJHY-CJKPYVLXSA-N OC[C@H]1O[C@@H](OCC2(C)CCCC3(C2CCC24C3CCC(C2)[C@@](C4)(O)CO)C)[C@@H]([C@H]([C@@H]1OC)O)O InChI=1S/C27H46O8/c1-24(15-34-23-21(31)20(30)22(33-3)17(12-28)35-23)8-4-9-25(2)18(24)7-10-26-11-16(5-6-19(25)26)27(32,13-26)14-29/h16-23,28-32H,4-15H2,1-3H3/t16?,17-,18?,19?,20-,21-,22-,23-,24?,25?,26?,27+/m1/s1 498.32 11968771 BXGC0014786 mesaconitine C33H45NO11 XUHJBXVYNBQQBD-SJJFEUKHSA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25-,26+,27-,28+,30+,31 631.3 102004423 BXGC0014787 Secoxyloganin methyl ester C18H26O11 MPCHHOVJEMEKKG-VPNMNMBESA-N COC(=O)C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1 methyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 418.15 14105070 CHEMBL3092673 BXGC0014788 n.a C23H30O5 WIOGVNILWQDVPU-DFANHVCBSA-N C=C=CC[C@@H](C1=CO[C@@H]([C@@H]2[C@@H]1CC/C(=C/CCC2=C)/C)OC(=O)C)OC(=O)C InChI=1S/C23H30O5/c1-6-7-11-21(27-17(4)24)20-14-26-23(28-18(5)25)22-16(3)10-8-9-15(2)12-13-19(20)22/h7,9,14,19,21-23H,1,3,8,10-13H2,2,4-5H3/b15-9+/t19-,21+,22+,23-/m1/s1 386.21 BXGC0014789 6-hydroxy plumbagin C11H8O4 HWWWTOHAFWXPCB-UHFFFAOYSA-N CC1=CC(=O)c2c(C1=O)ccc(c2O)O InChI=1S/C11H8O4/c1-5-4-8(13)9-6(10(5)14)2-3-7(12)11(9)15/h2-4,12,15H,1H3 5,6-dihydroxy-2-methylnaphthalene-1,4-dione 204.04 13468231 CHEMBL1094243 BXGC0014790 CINCHONIDINE C19H22N2O KMPWYEUPVWOPIM-YNRGSOABSA-O C=C[C@H]1CN2CCC1C[C@H]2[C@@H](C1=CC=[NH+]c2c1cccc2)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13-,14?,18-,19+/m0/s1 (R)-[(2S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol 295.18 25201430 BXGC0014791 n.a C31H54O UZGBFKPFSSDTEP-XKDQDITESA-N O[C@H]1CC[C@H]2[C@](C1(C)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C31H54O/c1-25(2)14-15-27(5)16-18-30(8)22-12-13-29(7)21(10-11-24(32)26(29,3)4)28(22,6)17-19-31(30,9)23(27)20-25/h21-24,32H,10-20H2,1-9H3/t21-,22+,23-,24+,27-,28+,29+,30-,31+/m1/s1 442.42 BXGC0014792 14-Deoxy-11-oxoandrographolide C20H28O5 WZHWNAKOQGIEEB-NDLGOLERSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C(=O)CC1=CCOC1=O)C InChI=1S/C20H28O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h7,15-17,21,23H,1,4-6,8-11H2,2-3H3/t15-,16+,17-,19+,20-/m0/s1 4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one 348.19 9975052 BXGC0014793 Isospeciofoline C22H28N2O5 IXWWTVSMMIIIFZ-UKBVIRROSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@H]1CC)CC[C@]12C(=Nc2c1c(O)ccc2)O)/C(=O)OC InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14+,18-,22-/m1/s1 methyl (E)-2-[(3S,6'S,7'S,8'aR)-6'-ethyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 400.2 101289836 BXGC0014794 indole C8H7N SIKJAQJRHWYJAI-UHFFFAOYSA-O c1ccc2c(c1)[NH+]C=C2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H/p+1 hydron;1H-indole 118.07 4528438 BXGC0014795 11-Oxoasiatic acid C30H46O6 XHVLQVKNFXXHCM-ZOHFWAJNSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H46O6/c1-16-7-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)13-19(32)23-26(3)14-20(33)24(34)27(4,15-31)21(26)8-9-29(23,28)6/h13,16-17,20-24,31,33-34H,7-12,14-15H2,1-6H3,(H,35,36)/t16-,17+,20-,21-,22+,23-,24+,26+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid 502.33 69624247 BXGC0014796 Ardimerin Digallate C42H40O26 DXKGWDISVOGUDQ-XHWFIBSOSA-N COc1c(O)c2OC(=O)c3cc([C@@H]4O[C@H](COC(=O)c5cc(O)c(c(c5)O)O)[C@H]([C@@H]([C@H]4O)O)O)c(c(c3OC(=O)c2cc1[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)OC InChI=1S/C42H40O26/c1-61-33-13(35-29(53)27(51)25(49)21(65-35)9-63-39(57)11-3-17(43)23(47)18(44)4-11)7-15-37(31(33)55)67-42(60)16-8-14(34(62-2)32(56)38(16)68-41(15)59)36-30(54)28(52)26(50)22(66-36)10-64-40(58)12-5-19(45)24(48)20(46)6-12/h3-8,21-22,25-30,35 [(2R,3S,4R,5R,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]benzo[c][1,5]benzodioxocin-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 960.18 16681402 CHEMBL228115 BXGC0014797 1,2-Dihydrotanshinone C18H14O3 OYOSADAKNZWZGA-UHFFFAOYSA-N O=C1c2c3CCC=C(c3ccc2c2c(C1=O)c(C)co2)C InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3 1,6-dimethyl-8,9-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione 278.09 105119 CHEMBL1813349 BXGC0014798 n.a C68H100O30 MZFBAUGRTNOBAQ-FELYCJIBSA-N COc1ccc(cc1)/C=C/C(=O)O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]3(C)C(= InChI=1S/C68H100O30/c1-29-52(95-57-48(80)44(76)38(27-89-57)93-56-47(79)42(74)36(72)26-88-56)46(78)50(82)58(90-29)96-54-51(83)53(94-41(73)16-11-31-9-12-32(87-8)13-10-31)30(2)91-60(54)98-62(86)67-20-19-63(3,4)23-34(67)33-14-15-39-64(5)24-35(71)55(97-59-49(8 1396.63 BXGC0014799 kravanhin A C20H28O4 VSYSMEJHJXRXIB-OKBOKOAFSA-N O=C1C=C2[C@H](O1)[C@@]1(C)C(=O)C[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O InChI=1S/C20H28O4/c1-18(2)13-10-15(22)20(4)12(19(13,3)8-7-14(18)21)6-5-11-9-16(23)24-17(11)20/h9,12-14,17,21H,5-8,10H2,1-4H3/t12-,13+,14+,17+,19-,20-/m1/s1 (3aS,3bS,5aR,7S,9aS,9bR)-7-hydroxy-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione 332.2 71578892 CHEMBL2333380 BXGC0014800 24,24-dimethyl-5alpha-cholest-7-en-22-yn-3beta-ol C29H46O QYNJFMAOIGSDFO-OCFIBWRFSA-N O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C#CC(C(C)C)(C)C)C)C)C InChI=1S/C29H46O/c1-19(2)27(4,5)15-12-20(3)24-10-11-25-23-9-8-21-18-22(30)13-16-28(21,6)26(23)14-17-29(24,25)7/h9,19-22,24-26,30H,8,10-11,13-14,16-18H2,1-7H3/t20-,21+,22+,24-,25+,26+,28+,29-/m1/s1 410.35 129837303 BXGC0014801 Lucyoside R C36H58O11 XARTTWLFBGJXMU-LGXXGBBLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3(C([C@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)[C@H](C2)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-35(23,6)34(18,5)11-12-36(19,30(44)45)15-24(31)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19?,20-,21+,22?,23?,24-,25+,26-,27+,28-,29-,3 (3S,4aR,6aS,6bR,9R,10R,11S,12aR)-3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 666.4 9986931 BXGC0014802 3-Hydroxyestragole beta-D-glucopyranoside C16H22O7 LIEMWVYKRWIQMX-IBEHDNSVSA-N C=CCc1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC InChI=1S/C16H22O7/c1-3-4-9-5-6-10(21-2)11(7-9)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol 326.14 21579141 BXGC0014803 samaderin C C19H24O7 PDGZDUYWUXJXRO-ANPVQLFHSA-N O=C1O[C@@H]2[C@@]3([C@H]1[C@]1(CO3)C(=O)C[C@@H]3[C@]([C@H]1[C@H]2O)(C)[C@H](O)[C@H](C=C3C)O)C InChI=1S/C19H24O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8-9,11-15,20,22-23H,5-6H2,1-3H3/t8-,9-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1 364.15 70697767 CHEMBL2270646 BXGC0014804 Usimine B C23H23NO10 WFFMTGCIAAQCKO-YBIMWRBWSA-N OC(=O)CC[C@@H](C(=O)O)/N=C(/C1=C(O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O)\C InChI=1S/C23H23NO10/c1-8-18(29)16(10(3)25)20-17(19(8)30)23(4)13(34-20)7-12(26)15(21(23)31)9(2)24-11(22(32)33)5-6-14(27)28/h7,11,26,29-30H,5-6H2,1-4H3,(H,27,28)(H,32,33)/b24-9+/t11-,23-/m0/s1 473.13 CHEMBL514578 BXGC0014805 NEPHELIOSIDE V C46H76O15 OHNDWYDTYQVTSN-TZNBZXACSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H76O15/c1-41(2)15-16-43(5)23(17-41)22-9-10-28-44(6)13-12-30(42(3,4)27(44)11-14-45(28,7)46(22,8)18-29(43)50)59-40-37(61-39-35(55)33(53)32(52)26(19-47)58-39)36(25(49)21-57-40)60-38-34(54)31(51)24(48)20-56-38/h9,23-40,47-55H,10-21H2,1-8H3/t23-,24 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]ox 868.52 21575019 CHEMBL477836 BXGC0014806 hyperjovinol B C20H28O4 CDSIDDNDJFYVNH-FOIQADDNSA-N CC(C(=O)c1c(O)cc2c(c1O)C[C@H]1[C@@](O2)(C)CCCC1(C)C)C InChI=1S/C20H28O4/c1-11(2)17(22)16-13(21)10-14-12(18(16)23)9-15-19(3,4)7-6-8-20(15,5)24-14/h10-11,15,21,23H,6-9H2,1-5H3/t15-,20-/m1/s1 332.2 10314717 CHEMBL526163 BXGC0014807 artabonatine B C18H17NO4 INJOIUDEEULGCE-LSDHHAIUSA-N COc1c2OCOc2c2c3c1CCN[C@@H]3[C@@H](c1c2cccc1)O InChI=1S/C18H17NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-5,14-15,19-20H,6-8H2,1H3/t14-,15+/m0/s1 311.12 10614948 CHEMBL458523 BXGC0014808 Taxacustone C24H34O8 VMCISURPPYIOPJ-SXRPXPHNSA-N CC(=O)O[C@@H]1[C@H](O)C2=C(C)C(=O)C[C@]2([C@@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)O)OC(=O)C)C(O)(C)C InChI=1S/C24H34O8/c1-11-15(27)8-9-23(7)18(11)20(31-13(3)25)24(22(5,6)30)10-16(28)12(2)17(24)19(29)21(23)32-14(4)26/h15,18-21,27,29-30H,1,8-10H2,2-7H3/t15-,18-,19+,20+,21+,23+,24-/m0/s1 [(4R,5S,5aR,8S,9aR,10R,10aS)-5-acetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[f]azulen-10-yl] acetate 450.23 5321645 BXGC0014809 1-palmitoyl-2-linoleoylphosphatidylcholine C42H80NO8P JLPULHDHAOZNQI-ZTIMHPMXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1 [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 757.56 5287971 DB02306 CPL BXGC0014810 n.a C41H81NO6 HXDZLFUHDRROSD-VSNVWPBOSA-N CCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@@H](N=C([C@@H](CCCCCCCCCCCCC)O)O)CO)O)O)O InChI=1S/C41H81NO6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-37(44)40(47)34-39(46)36(35-43)42-41(48)38(45)33-31-29-27-25-22-14-12-10-8-6-4-2/h26,28,36-40,43-47H,3-25,27,29-35H2,1-2H3,(H,42,48)/b28-26+/t36-,37-,38+,39-,40+/m0/s1 683.61 BXGC0014811 n.a C18H28O5 SAXZVTNJSXEHAJ-FHIHXZLISA-N OC(=O)CC(=O)OCC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@]2(O)C(C)C InChI=1S/C18H28O5/c1-11(2)18(22)7-6-12(3)14-5-4-13(8-15(14)18)10-23-17(21)9-16(19)20/h8,11-12,14-15,22H,4-7,9-10H2,1-3H3,(H,19,20)/t12-,14+,15+,18+/m1/s1 324.19 BXGC0014812 n.a C13H8O6 YHNACLJWDADFPC-UHFFFAOYSA-N OCC(=O)Oc1c2occc2cc2c1oc(=O)cc2 InChI=1S/C13H8O6/c14-6-10(16)19-13-11-8(3-4-17-11)5-7-1-2-9(15)18-12(7)13/h1-5,14H,6H2 260.03 BXGC0014813 apioglycyrrhizin C41H62O14 RETHOWGCGNZYSL-UHFFFAOYSA-N OCC1(O)COC(C1O)OC1C(OC(C(C1O)O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C InChI=1S/C41H62O14/c1-35(2)23-8-11-40(7)29(22(43)16-20-21-17-37(4,34(49)50)13-12-36(21,3)14-15-39(20,40)6)38(23,5)10-9-24(35)53-32-28(26(45)25(44)27(54-32)31(47)48)55-33-30(46)41(51,18-42)19-52-33/h16,21,23-30,32-33,42,44-46,51H,8-15,17-19H2,1-7H3,(H,47,4 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 778.41 195343 BXGC0014814 Ginsenoside Rs5 C44H72O13 ZZTHVSDJFCDCGT-DTBLUQRWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(=C)CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C44H72O13/c1-22(2)11-10-12-23(3)25-13-17-44(9)32(25)26(47)19-30-42(7)16-15-31(41(5,6)29(42)14-18-43(30,44)8)56-40-38(36(51)33(48)27(20-45)54-40)57-39-37(52)35(50)34(49)28(55-39)21-53-24(4)46/h11,25-40,45,47-52H,3,10,12-21H2,1-2,4-9H3/t25-,26-,27- [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy] 808.5 102021585 BXGC0014815 boivinose C6H12O4 JWFRNGYBHLBCMB-SRQIZXRXSA-N C[C@H]([C@@H]([C@H](CC=O)O)O)O InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1 (3S,4S,5R)-3,4,5-trihydroxyhexanal 148.07 6857598 BXGC0014816 n.a C31H40O15 KRUUFZOGJRHNOC-PUQPBAPESA-N CO[C@@H]1[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)OCCc1ccc(c(c1)O)O InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(44-15)46-29-27(39)30(42-11-10-17-4-7-18(32)20(34)12-17)45-22(28(29)41-3)14-43-23(35)9-6-16-5-8-19(33)21(13-16)40-2/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24+,25+,26+,27+,28-,29+,30-,31+/ 652.24 BXGC0014817 tatanan B C35H46O9 GKDWKIXAWIIXNJ-SUUQOBMMSA-N COC1=C[C@]2(C(=CC1=O)OC)[C@H](CC)[C@H](C)[C@@H]([C@H]([C@@H]2c1cc(OC)c(cc1OC)OC)C)c1cc(OC)c(cc1OC)OC InChI=1S/C35H46O9/c1-12-23-19(2)33(21-13-27(39-6)29(41-8)16-25(21)37-4)20(3)34(22-14-28(40-7)30(42-9)17-26(22)38-5)35(23)18-31(43-10)24(36)15-32(35)44-11/h13-20,23,33-34H,12H2,1-11H3/t19-,20+,23+,33-,34+,35+/m0/s1 (1R,2S,3S,4R,5R,6S)-1-ethyl-8,11-dimethoxy-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)spiro[5.5]undeca-7,10-dien-9-one 610.31 70789332 BXGC0014818 Didemethylpseudoaspidin AA C19H20O8 SLIVGKVXFMMUFR-UHFFFAOYSA-N COc1cc(O)c(c(c1C(=O)C)O)Cc1c(O)cc(c(c1O)C(=O)C)OC InChI=1S/C19H20O8/c1-8(20)16-14(26-3)6-12(22)10(18(16)24)5-11-13(23)7-15(27-4)17(9(2)21)19(11)25/h6-7,22-25H,5H2,1-4H3 1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone 376.12 5316623 BXGC0014819 (2s,6r,10r)-6,10,14-trimethylpentadecan-2-ol C18H38O HTUZNQGPJMIELO-KURKYZTESA-N C[C@H](CCCC(C)C)CCC[C@H](CCC[C@@H](O)C)C InChI=1S/C18H38O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-19H,6-14H2,1-5H3/t16-,17-,18+/m1/s1 (2S,6R,10R)-6,10,14-trimethylpentadecan-2-ol 270.29 14550228 BXGC0014820 Jatamanin L C11H16O5 HJTVDWWIPXDJBB-PKIKSRDPSA-N COC(=O)[C@H]1[C@H](C[C@@H]([C@@]1(C)O)O)C(=C)C=O InChI=1S/C11H16O5/c1-6(5-12)7-4-8(13)11(2,15)9(7)10(14)16-3/h5,7-9,13,15H,1,4H2,2-3H3/t7-,8+,9-,11-/m1/s1 methyl (1S,2S,3S,5S)-2,3-dihydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carboxylate 228.1 46211185 CHEMBL1097608 BXGC0014821 Isopinocamphone C10H16O MQPHVIPKLRXGDJ-GJMOJQLCSA-N O=C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1 (1S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one 152.12 10329459 BXGC0014822 (+)-Hydroxy-alpha-ionone C13H20O2 FDSNVAKZRJLMJN-WTIVYXKASA-N CC(=O)/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,11-12,15H,8H2,1-4H3/b6-5+/t11-,12-/m0/s1 208.15 10889124 CHEMBL458125 BXGC0014823 astragaloside A C41H68O14 QMNWISYXSJWHRY-BTUAQNSKSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)C(CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24?,25- 784.46 24720993 BXGC0014824 penicillin N C14H21N3O6S MIFYHUACUWQUKT-GPUHXXMPSA-N OC(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)CCC[C@H](C(=O)O)N InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1 (2S,5R,6R)-6-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 359.12 71724 CHEMBL2023705 BXGC0014825 Isoerysenegalensein E C25H26O6 MHYBVRYBSLBMGT-UHFFFAOYSA-N CC(=CCc1c(O)c(CC(C(=C)C)O)c(c2c1occ(c2=O)c1ccc(cc1)O)O)C InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3 5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 422.17 5318561 CHEMBL559714 BXGC0014826 1,1,3-TRIMETHYLCYCLOPENTANE C8H16 OBKHYUIZSOIEPG-UHFFFAOYSA-N CC1CCC(C1)(C)C InChI=1S/C8H16/c1-7-4-5-8(2,3)6-7/h7H,4-6H2,1-3H3 1,1,3-trimethylcyclopentane 112.13 20615 BXGC0014827 3,4',5-trihydroxy-3',4-diprenylbibenzyl C24H30O3 UMBTUNCDJTWDLW-UHFFFAOYSA-N CC(=CCc1c(O)cc(cc1O)CCc1ccc(c(c1)CC=C(C)C)O)C InChI=1S/C24H30O3/c1-16(2)5-10-20-13-18(9-12-22(20)25)7-8-19-14-23(26)21(24(27)15-19)11-6-17(3)4/h5-6,9,12-15,25-27H,7-8,10-11H2,1-4H3 5-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol 366.22 637247 CHEMBL460335 BXGC0014828 Boonein C9H14O3 WJMOFJJTTHNUOH-DKXJUACHSA-N O=C1OCC[C@@H]2[C@H]1[C@@H](C)[C@H](C2)O InChI=1S/C9H14O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m0/s1 (4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one 170.09 17747980 BXGC0014829 n.a C21H30O3 BFIVLCDXBCVJND-FIRLOTFOSA-N CC1=CCCC(=C)[C@@H](O)C[C@H]2[C@H](C[C@@]3([C@@H](CC1)C3)C)OC(=O)C2=C InChI=1S/C21H30O3/c1-13-6-5-7-14(2)18(22)10-17-15(3)20(23)24-19(17)12-21(4)11-16(21)9-8-13/h6,16-19,22H,2-3,5,7-12H2,1,4H3/t16-,17+,18-,19-,21+/m0/s1 330.22 BXGC0014830 Feroxin B C35H36O12 HSSDDGQDMDJKGU-PWHKKFIBSA-N O=C(OCC1OC(OC2CC(C)c3c(C2)cc(cc3O)O)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C35H36O12/c1-19-14-26(16-22-15-25(38)17-27(39)31(19)22)45-35-33(43)32(42)34(47-30(41)13-7-21-4-10-24(37)11-5-21)28(46-35)18-44-29(40)12-6-20-2-8-23(36)9-3-20/h2-13,15,17,19,26,28,32-39,42-43H,14,16,18H2,1H3/b12-6+,13-7+ [6-[(5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 648.22 5317340 BXGC0014831 n.a C19H20O4 CEMQKDFRANAKRT-GQCTYLIASA-N COC/C=C/c1cc(Oc2ccc(cc2)CC=C)c(c(c1)O)O InChI=1S/C19H20O4/c1-3-5-14-7-9-16(10-8-14)23-18-13-15(6-4-11-22-2)12-17(20)19(18)21/h3-4,6-10,12-13,20-21H,1,5,11H2,2H3/b6-4+ 5-[(E)-3-methoxyprop-1-enyl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol 312.14 71812222 BXGC0014832 aromadendrin C15H12O6 PADQINQHPQKXNL-GJZGRUSLSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m0/s1 (2S,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 288.06 11449086 BXGC0014833 alpha-Rotunol C15H22O2 WDFLKCAWQQMJCA-VHDGCEQUSA-N O=C1C=C(C)[C@]2([C@@](C1)(C)CC[C@H](C2)C(=C)C)O InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3/t12-,14+,15-/m1/s1 (4aS,6R,8aS)-4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one 234.16 11651583 BXGC0014834 4'-demethyldehydropodophyllotoxin C21H16O8 BBMUNWUDCBRTKC-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O InChI=1S/C21H16O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,22-23H,7-8H2,1-2H3 5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 396.08 15232507 CHEMBL521394 BXGC0014835 4-O-Methyloxypaeoniflorin C24H30O12 DJUWWMIOOZQCCH-KTBSYUCQSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O12/c1-21-9-23(31-2)14-7-24(21,34-19-17(29)16(28)15(27)13(8-25)33-19)22(14,20(35-21)36-23)10-32-18(30)11-3-5-12(26)6-4-11/h3-6,13-17,19-20,25-29H,7-10H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21+,22+,23-,24+/m1/s1 510.17 71450489 CHEMBL2205280 BXGC0014836 2'-Methoxylupalbigenin C26H28O6 QAVJDDXEMMJOSR-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)ccc1c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C InChI=1S/C26H28O6/c1-14(2)6-8-17-21(28)12-22-23(24(17)29)25(30)19(13-32-22)16-10-11-20(27)18(26(16)31-5)9-7-15(3)4/h6-7,10-13,27-29H,8-9H2,1-5H3 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one 436.19 44257315 BXGC0014837 n.a C32H52O2 QEBAXZCXAFWBDK-MCCXVPLXSA-N CC(=O)O[C@@H]1CC[C@]23[C@H]([C@@H]1C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)25-13-15-30(8)28-12-11-26-23(5)27(34-24(6)33)14-16-31(26)19-32(28,31)18-17-29(25,30)7/h20,22-23,25-28H,3,9-19H2,1-2,4-8H3/t22-,23+,25-,26+,27-,28+,29-,30+,31-,32+/m1/s1 468.4 BXGC0014838 Rutaevin C26H30O9 YZMKFMIZNSOPSN-XGTMLCIVSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1 486.19 441805 CHEMBL402437 BXGC0014839 Tremetone C13H14O2 UVYUUQGGBNKRFU-UHFFFAOYSA-N CC(=C)C1Cc2c(O1)ccc(c2)C(=O)C InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3 1-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone 202.1 317196 CHEMBL1985317 BXGC0014840 n.a C17H18N2O2 JSVJSRPGSXVCGE-INIZCTEOSA-N COc1ccc(cc1)C[C@H]1N=C(O)c2c(N1C)cccc2 InChI=1S/C17H18N2O2/c1-19-15-6-4-3-5-14(15)17(20)18-16(19)11-12-7-9-13(21-2)10-8-12/h3-10,16H,11H2,1-2H3,(H,18,20)/t16-/m0/s1 282.14 BXGC0014841 stigmast-7-enol C29H50O YSKVBPGQYRAUQO-UZSYLJJSSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 441837 BXGC0014842 n.a C15H24N2O3 XQOAPEVXJVZPHW-PRFQISJJSA-N O[C@H]1CCN2[C@@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)[C@H](CC2)O InChI=1S/C15H24N2O3/c18-11-3-4-16-7-9-5-10(13(16)6-11)8-17-12(9)1-2-14(19)15(17)20/h9-14,18-19H,1-8H2/t9-,10-,11+,12-,13+,14+/m1/s1 280.18 BXGC0014843 ginkgolide J C20H24O10 LMEHVEUFNRJAAV-SVUJFZTISA-N O=C1O[C@@H]2[C@@]([C@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)[C@@H]([C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7-,8+,9-,10-,11+,15?,17?,18?,19+,20+/m0/s1 424.14 45358012 BXGC0014844 n.a C82H58O51 LXPDKGXZXITTJG-LAARJLNFSA-N Oc1cc(cc(c1O)Oc1c(O)cc2c(c1O)c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@@H](OC2=O)[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H](O1)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O[C@H]1[C@@H](O[C@H]2[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(= InChI=1S/C82H58O51/c83-29-1-19(2-30(84)51(29)98)71(111)128-67-66-46(124-81(132-75(115)22-7-35(89)54(101)36(90)8-22)69(67)130-73(113)21-5-33(87)53(100)34(88)6-21)18-122-78(118)26-14-41(95)58(105)61(108)48(26)50-28(80(120)127-66)16-43(97)64(63(50)110)123-44 1858.19 BXGC0014845 Physcion-monomethylether C17H14O5 UPIWKOZOBCLHSX-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(OC)cc(c1)C InChI=1S/C17H14O5/c1-8-4-10-15(13(5-8)22-3)17(20)14-11(16(10)19)6-9(21-2)7-12(14)18/h4-7,18H,1-3H3 1-hydroxy-3,8-dimethoxy-6-methylanthracene-9,10-dione 298.08 626899 CHEMBL445726 BXGC0014846 3beta-[[(E)-3-(4-Hydroxy-3-methoxyphenyl)propenoyl]oxy]-2alpha-hydroxyurs-12-ene-28-oic acid C40H56O7 LOYUSEWSBJOCNL-DAKVFCDHSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C)C)ccc1O InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,24+ (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 648.4 44566279 CHEMBL448230 BXGC0014847 Triptolidenol C20H24O7 APBNDXHFQWSYOS-KSYZUNFVSA-N O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(O)(C)C)O2)C InChI=1S/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1 376.15 3086461 BXGC0014848 Isointermedeol C15H26O DPQYOKVMVCQHMY-GBJTYRQASA-N CC(=C)[C@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,14+,15+/m0/s1 (1R,4aR,7S,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 222.2 6566044 BXGC0014849 Iridotectoral B C32H50O4 FJMSYPZPFIHYMV-XYDPQHMRSA-N OCCC[C@@H]1/C(=C(/C=O)\C)/CC[C@]([C@]21CCC(C2OC)/C(=C\C=C\C(=C)CCC=C(C)C)/CC)(C)O InChI=1S/C32H50O4/c1-8-26(15-10-14-24(4)13-9-12-23(2)3)28-18-20-32(30(28)36-7)29(16-11-21-33)27(25(5)22-34)17-19-31(32,6)35/h10,12,14-15,22,28-30,33,35H,4,8-9,11,13,16-21H2,1-3,5-7H3/b14-10+,26-15-,27-25+/t28?,29-,30?,31+,32+/m1/s1 (2E)-2-[(5S,6R,10S)-10-hydroxy-6-(3-hydroxypropyl)-4-methoxy-10-methyl-3-[(3Z,5E)-11-methyl-7-methylidenedodeca-3,5,10-trien-3-yl]spiro[4.5]decan-7-ylidene]propanal 498.37 5318476 BXGC0014850 curguligine B C19H26Cl2O11 UPPPHLGODNLFAD-UHFFFAOYSA-N COc1cc(OC2OC(COC3OCC(C3O)(O)CO)C(C(C2O)O)O)c(c(c1Cl)C)Cl InChI=1S/C19H26Cl2O11/c1-7-11(20)8(28-2)3-9(12(7)21)31-17-15(25)14(24)13(23)10(32-17)4-29-18-16(26)19(27,5-22)6-30-18/h3,10,13-18,22-27H,4-6H2,1-2H3 2-(2,4-dichloro-5-methoxy-3-methylphenoxy)-6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 500.09 197492 BXGC0014851 n.a C31H46O5 SAYLZVSSPJIKMV-DQHMQKSESA-N C[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]4([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@@H](OC1=O)C)C)C[C@@H]4C)O InChI=1S/C31H46O5/c1-17-16-31(17)12-7-11-28(4)22(31)10-13-29(5)21-9-8-20-19(3)35-27(34)26(20)30(21,6)24(15-23(28)29)36-25(33)14-18(2)32/h17-19,21-24,32H,7-16H2,1-6H3/t17-,18-,19-,21-,22+,23+,24-,28-,29-,30+,31-/m0/s1 498.33 BXGC0014852 Caryophyllenyl alcohol C15H26O QYGTVPFTIUUDSL-WZUFQYTHSA-N CC1CCC(O)/C(=C\CC2C1CC2(C)C)/C InChI=1S/C15H26O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,10,12-14,16H,6-9H2,1-4H3/b11-5- (3Z)-4,8,11,11-tetramethylbicyclo[7.2.0]undec-3-en-5-ol 222.2 91704770 BXGC0014853 n.a C19H28O8 HHKPUDQKGQCHRO-ZTXZPJQQSA-N O=C(C(C)C)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@]([C@@H]1[C@H]2O1)(C)O)O InChI=1S/C19H28O8/c1-7(2)15(20)25-9-6-17(4,22)19(24)12(18(5,23)13-14(19)27-13)11-10(9)8(3)16(21)26-11/h7-14,22-24H,6H2,1-5H3/t8-,9-,10+,11-,12-,13-,14+,17+,18-,19+/m0/s1 384.18 BXGC0014854 Surangin D C27H36O6 YNPIUSPLDNMPCQ-KDMTZKAISA-N CC[C@@H](c1cc(=O)oc2c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2C(=O)CC(C)C)O)O InChI=1S/C27H36O6/c1-7-20(28)19-14-22(30)33-27-23(19)25(31)18(12-11-17(6)10-8-9-15(2)3)26(32)24(27)21(29)13-16(4)5/h9,11,14,16,20,28,31-32H,7-8,10,12-13H2,1-6H3/b17-11+/t20-/m0/s1 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(3-methylbutanoyl)chromen-2-one 456.25 66559532 CHEMBL2064610 BXGC0014855 n.a C16H18O9 GWTUHAXUUFROTF-NCZKRNLISA-N O=C(O[C@@]1(C[C@@H](O)[C@@H]([C@@H](C1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/t11-,12-,14-,16+/m1/s1 354.1 BXGC0014856 Crocin C32H44O14 VULLCGFNYWDRHL-YJOFKXFJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23- (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid 652.27 10461942 50260196 CHEMBL450567 BXGC0014857 Sarcagrlaboside E C26H38O12 NWJVERSQVLPTOS-FSONPFIFSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC/C/2=C\CC3=C(C)C(=O)O[C@H]3C/C(=C/CC2)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H38O12/c1-13-4-3-5-15(6-7-16-14(2)23(32)37-17(16)8-13)9-34-24-21(30)20(29)19(28)18(38-24)10-35-25-22(31)26(33,11-27)12-36-25/h4,6,17-22,24-25,27-31,33H,3,5,7-12H2,1-2H3/b13-4+,15-6-/t17-,18+,19+,20-,21+,22-,24+,25+,26+/m0/s1 (5Z,9E,11aS)-6-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,10-dimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one 542.24 11526742 CHEMBL475673 BXGC0014858 (Diacetoxy-hydroxy-tetramethyl-[?]yl) benzoate C26H34O8 ABMRCUKAZOLQBK-PRCHNWEUSA-N CC(=O)O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C InChI=1S/C26H34O8/c1-14-12-13-18(31-15(2)27)25(6)22(33-23(30)17-10-8-7-9-11-17)20(32-16(3)28)19-21(29)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3/t14-,18+,19-,20+,21-,22+,25+,26-/m1/s1 474.23 56666985 CHEMBL1796004 BXGC0014859 n.a C26H19N3O3 GXSAVXXAPZMOAN-UHFFFAOYSA-N Oc1ccc(cc1)C=C1N=c2n(C1=O)cc(nc2Cc1ccccc1)c1ccc(cc1)O InChI=1S/C26H19N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,15-16,30-31H,14H2 421.14 BXGC0014860 1-O-Deacetylohchinolide A C35H40O9 AWJAWGVIFNYCFB-QCESWYFESA-N CC(=O)O[C@@H]1C[C@H](O)[C@]2([C@@H]3[C@]1(C)CO[C@H]3[C@H]([C@@]1([C@@H]2CC(=O)O[C@@H]2C1=C(C)[C@@H](C2)c1ccoc1)C)OC(=O)c1ccccc1)C InChI=1S/C35H40O9/c1-18-22(21-11-12-40-16-21)13-23-28(18)35(5)24(14-27(38)43-23)34(4)25(37)15-26(42-19(2)36)33(3)17-41-29(30(33)34)31(35)44-32(39)20-9-7-6-8-10-20/h6-12,16,22-26,29-31,37H,13-15,17H2,1-5H3/t22-,23+,24-,25+,26-,29-,30+,31-,33-,34+,35-/m1/s1 604.27 11296398 CHEMBL452119 BXGC0014861 Epiguaipyridine C15H21N RVJOTNIWFWVNRS-GLGOKHISSA-N Cc1ccc2c(n1)C[C@@H](CCC2C)C(=C)C InChI=1S/C15H21N/c1-10(2)13-7-5-11(3)14-8-6-12(4)16-15(14)9-13/h6,8,11,13H,1,5,7,9H2,2-4H3/t11?,13-/m1/s1 (8R)-2,5-dimethyl-8-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine 215.17 5317082 BXGC0014862 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-QBPKDAKJSA-N O[C@@H]([C@@H]1N(C)C(=O)[C@@H]([C@@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16-,17-/m1/s1 (3R,4R,5R)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 10214904 CHEMBL485143 BXGC0014863 3,9-Dihydroxy-4-Prenyl-[6Ar;11Ar]Pterocarpan C20H20O4 QKYUTKLCEVEMIE-JXFKEZNVSA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc(c2)O)C InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-15-19(14)23-10-16-13-6-4-12(21)9-18(13)24-20(15)16/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 (6aR,11aR)-4-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 324.14 46880035 50311578 CHEMBL1087027 BXGC0014864 Morusimic acid D C18H35NO4 OPRYWCSVGFCHJA-YLFCFFPRSA-N OC(=O)C[C@@H](CCCCCCCCC[C@@H]1CC[C@H]([C@@H](N1)C)O)O InChI=1S/C18H35NO4/c1-14-17(21)12-11-15(19-14)9-7-5-3-2-4-6-8-10-16(20)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15+,16+,17+/m0/s1 (3R)-3-hydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid 329.26 10871219 BXGC0014865 helvolic acid C33H44O8 MDFZYGLOIJNNRM-IGFLZCFRSA-N CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(\C(=O)O)/CCC=C(C)C)CC[C@@H]1[C@]2(C)C(=O)[C@@H](OC(=O)C)[C@@H]2[C@]1(C)C=CC(=O)[C@H]2C)C InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21+/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1 (2E)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid 568.3 20054935 BXGC0014866 Decarine C19H13NO4 GJJFWGQGJJGJEO-UHFFFAOYSA-N COc1c(O)ccc2c1cnc1c2ccc2c1cc1OCOc1c2 InChI=1S/C19H13NO4/c1-22-19-14-8-20-18-12(11(14)4-5-15(19)21)3-2-10-6-16-17(7-13(10)18)24-9-23-16/h2-8,21H,9H2,1H3 1-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-2-ol 319.08 179640 CHEMBL458702 BXGC0014867 Taxuspinanane H C33H40O9 VUHNOTKLJFCHFO-XBQXPKDGSA-N CC(=O)O[C@H]1/C=C/2\C[C@@](C)([C@H](C[C@@H]2OC(=O)/C=C/c2ccccc2)O)C(=O)[C@@H](C2=C([C@H](CC1C2(C)C)OC(=O)C)C)O InChI=1S/C33H40O9/c1-18-24(40-19(2)34)15-23-26(41-20(3)35)14-22-17-33(6,31(39)30(38)29(18)32(23,4)5)27(36)16-25(22)42-28(37)13-12-21-10-8-7-9-11-21/h7-14,23-27,30,36,38H,15-17H2,1-6H3/b13-12+,22-14+/t23?,24-,25-,26-,27-,30+,33-/m0/s1 580.27 10438210 BXGC0014868 26905-70-4 C13H9ClOS YSYBCKHAFOAQDX-UHFFFAOYSA-N CC#CC#Cc1ccc(s1)C#CC(CCl)O InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol 248.01 5315834 BXGC0014869 Sargencuneside C14H20O7 OVFYFAUQNYAGFX-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)OC)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O7/c1-7-3-4-8(5-9(7)19-2)20-14-13(18)12(17)11(16)10(6-15)21-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-methoxy-4-methylphenoxy)oxane-3,4,5-triol 300.12 5321130 BXGC0014870 4,5-Dimethoxy-11-Methyl-[1,3]Dioxolo[4,5-C]Acridin-6-One C17H15NO5 PEWWLIQAXYMMAN-UHFFFAOYSA-N COc1c(OC)c2OCOc2c2c1c(=O)c1c(n2C)cccc1 InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3 4,5-dimethoxy-11-methyl-[1,3]dioxolo[4,5-c]acridin-6-one 313.1 68433 CHEMBL1876999 BXGC0014871 n.a C26H38O8 XPBNTGONBVFRDJ-DPBVDKGESA-N C/C=C(\C(=O)O[C@@H](C(=C)[C@H]1C[C@H]2O[C@]2(C(=O)[C@@H]1OC(=O)/C(=C\C)/C)C)C[C@H](C(OC)(C)C)O)/C InChI=1S/C26H38O8/c1-10-14(3)23(29)32-18(13-19(27)25(6,7)31-9)16(5)17-12-20-26(8,34-20)22(28)21(17)33-24(30)15(4)11-2/h10-11,17-21,27H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t17-,18-,19-,20-,21-,26-/m1/s1 478.26 BXGC0014872 Gomisin C C30H32O9 UFCGDBKFOKKVAC-DSASHONVSA-N COc1cc2c(c(c1OC)OC)c1c(cc3c(c1OC)OCO3)C[C@@H]([C@]([C@H]2OC(=O)c1ccccc1)(C)O)C InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 536.2 151529 50418091 CHEMBL404875 BXGC0014873 n.a C30H46O4 MPDGHEJMBKOTSU-KINYRLSMSA-N O=C1C=C2[C@@H]3C[C@](C)(CC[C@@]3(C)CC[C@]2([C@@]2([C@@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23-,26-,27-,28-,29+,30-/m0/s1 470.34 BXGC0014874 isochaetoglobosin D C32H36N2O5 PTPJKVDJLHYTML-XANHDBJGSA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)C(=O)CCC(=O)C(=O)/C(=C/1)/C)C InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28,30,33,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,30+, 528.26 23259926 BXGC0014875 (5beta)-13-Isopropylpodocarpa-8,11,13-triene C20H30 QUUCYKKMFLJLFS-UYAOXDASSA-N CC(c1ccc2c(c1)CC[C@H]1[C@]2(C)CCCC1(C)C)C InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-/m1/s1 (4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene 270.23 15558805 BXGC0014876 3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one C12H18O5 ZZFPYEQIYOWDGH-UHFFFAOYSA-N CCCCC1(O)OC(=O)C2=C1CCC(C2O)O InChI=1S/C12H18O5/c1-2-3-6-12(16)7-4-5-8(13)10(14)9(7)11(15)17-12/h8,10,13-14,16H,2-6H2,1H3 3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one 242.12 5315568 BXGC0014877 Normelicopicine C17H17NO5 UGEKWKMLXLFVIY-UHFFFAOYSA-N COc1c(OC)c(OC)c2c(c1O)c(=O)c1c(n2C)cccc1 InChI=1S/C17H17NO5/c1-18-10-8-6-5-7-9(10)13(19)11-12(18)15(21-2)17(23-4)16(22-3)14(11)20/h5-8,20H,1-4H3 1-hydroxy-2,3,4-trimethoxy-10-methylacridin-9-one 315.11 5378563 CHEMBL453816 BXGC0014878 n.a C31H44O5 GSOQDUALHDCWOK-ZZRKSHNDSA-N CC(=O)Oc1cc2C[C@H]3[C@@](Oc2c(c1)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C InChI=1S/C31H44O5/c1-18-15-22(34-19(2)32)16-21-17-25-30(7)12-9-23-28(4,5)26(35-20(3)33)11-13-29(23,6)24(30)10-14-31(25,8)36-27(18)21/h15-16,23-26H,9-14,17H2,1-8H3/t23-,24+,25+,26-,29-,30+,31+/m0/s1 496.32 BXGC0014879 Cyclo(Leu-Tyr-) C15H20N2O3 GENSLUDVKWKQMX-STQMWFEESA-N CC(C[C@@H]1N=C(O)[C@@H](N=C1O)Cc1ccc(cc1)O)C InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19)/t12-,13-/m0/s1 (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione 276.15 15550385 CHEMBL190207 BXGC0014880 1,5-diphenyl-2-penten-1-one C17H16O WSCWRSSILDQLBE-RIYZIHGNSA-N O=C(c1ccccc1)/C=C/CCc1ccccc1 InChI=1S/C17H16O/c18-17(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-6,8-10,12-14H,7,11H2/b14-8+ (E)-1,5-diphenylpent-2-en-1-one 236.12 10879121 CHEMBL2375494 BXGC0014881 tanshinone C19H18O4 XDUXBBDRILEIEZ-IBGZPJMESA-N OC[C@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3/t19-/m0/s1 (6R)-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 310.12 56967682 BXGC0014882 Cotarninium C12H14NO3 KGZAOSLMBZSSTE-UHFFFAOYSA-N C[O+]=C1C2=CN(C)CCC2=CC2=C1OCO2 InChI=1S/C12H14NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5-6H,3-4,7H2,1-2H3/q+1 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium 220.1 160909 CHEMBL1616073 BXGC0014883 Clausine E C14H11NO3 ZWPODTIRGFOENJ-UHFFFAOYSA-N COC(=O)c1cc(O)c2c(c1)c1ccccc1[nH]2 InChI=1S/C14H11NO3/c1-18-14(17)8-6-10-9-4-2-3-5-11(9)15-13(10)12(16)7-8/h2-7,15-16H,1H3 methyl 1-hydroxy-9H-carbazole-3-carboxylate 241.07 5315951 CHEMBL235934 BXGC0014884 n.a C16H12O6 HLUCICHZHWJHLL-MRXNPFEDSA-N O=C1C=C2C[C@@]3(C(=C2C=C1O)c1ccc(c(c1OC3)O)O)O InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m1/s1 (6aS)-3,4,6a,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-9-one 300.06 BXGC0014885 n.a C25H36O4 CZECWCCJJGKHQY-ZLBREONZSA-N OC/C/1=C/C[C@@](C)(C/C=C/C(=C)C)/C=C/[C@@H]([C@@]2([C@@H](CC1)O2)C)OC(=O)C=C(C)C InChI=1S/C25H36O4/c1-18(2)8-7-13-24(5)14-11-20(17-26)9-10-22-25(6,29-22)21(12-15-24)28-23(27)16-19(3)4/h7-8,11-12,15-16,21-22,26H,1,9-10,13-14,17H2,2-6H3/b8-7+,15-12+,20-11+/t21-,22+,24+,25+/m0/s1 400.26 BXGC0014886 1H-Indole-2,5-diol C8H7NO2 WCMNKJSRZUKXDL-UHFFFAOYSA-N Oc1ccc2c(c1)cc([nH]2)O InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-4,9-11H 1H-indole-2,5-diol 149.05 45082883 CHEMBL2063295 BXGC0014887 1-(4-hydroxyphenyl)-2-methoxyethanone C9H10O3 HUXGFSJRCMJOAK-UHFFFAOYSA-N COCC(=O)c1ccc(cc1)O InChI=1S/C9H10O3/c1-12-6-9(11)7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3 1-(4-hydroxyphenyl)-2-methoxyethanone 166.06 3015614 CHEMBL1761958 BXGC0014888 Dehydroshikimic acid C7H8O5 XNEFHYFPRJBTJF-UHFFFAOYSA-N O=C1CC(=CC(C1O)O)C(=O)O InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12) 3,4-dihydroxy-5-oxocyclohexene-1-carboxylic acid 172.04 4635868 BXGC0014889 Prim-O-glucosylcimifugin C22H28O11 XIUVHOSBSDYXRG-RZMKGNTASA-N OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3OC)CC(O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15?,17-,18+,19-,21-/m1/s1 2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one 468.16 11968852 BXGC0014890 Coniferyl cinnamate C19H18O4 SQEKGAVAEOAXJU-JPFJJCCVSA-N COc1cc(/C=C/COC(=O)/C=C/c2ccccc2)ccc1O InChI=1S/C19H18O4/c1-22-18-14-16(9-11-17(18)20)8-5-13-23-19(21)12-10-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5+,12-10+ [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate 310.12 11978003 BXGC0014891 sigmoidin C C20H18O6 RFBNSYVWJNUVHE-INIZCTEOSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c2c(c1)C=CC(O2)(C)C InChI=1S/C20H18O6/c1-20(2)4-3-10-5-11(6-15(24)19(10)26-20)16-9-14(23)18-13(22)7-12(21)8-17(18)25-16/h3-8,16,21-22,24H,9H2,1-2H3/t16-/m0/s1 (2S)-5,7-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one 354.11 44424648 50212396 CHEMBL229617 BXGC0014892 Crocin E C26H34O9 ZVGODNZUEWDIPM-YXRLTKITSA-N OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1 (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid 490.22 10368299 BXGC0014893 2,3-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinolin-1-Ol C19H21NO3 BIIHCZLUQVXIQY-UHFFFAOYSA-N COc1c(O)c2c3ccccc3CC3c2c(c1OC)CCN3C InChI=1S/C19H21NO3/c1-20-9-8-13-15-14(20)10-11-6-4-5-7-12(11)16(15)17(21)19(23-3)18(13)22-2/h4-7,14,21H,8-10H2,1-3H3 2,3-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol 311.15 14140118 50202313 CHEMBL257747 BXGC0014894 Buxaminol C C27H46N2O UFOMWAWIEKKLJS-KBVVDYDXSA-N CN[C@H]1CCC2=CC3=CC[C@]4([C@@]([C@@H]3CC[C@H]2C1(C)C)(C)C[C@H]([C@@H]4[C@@H](N(C)C)C)O)C InChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/s1 414.36 10811757 50335593 CHEMBL1651038 BXGC0014895 Guajaverin C20H18O11 PZZRDJXEMZMZFD-IEGSVRCHSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 434.08 5481224 CHEMBL464507 BXGC0014896 1-(2,6-Dihydroxyphenyl)Ethanone C8H8O3 YPTJKHVBDCRKNF-UHFFFAOYSA-N CC(=O)c1c(O)cccc1O InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3 1-(2,6-dihydroxyphenyl)ethanone 152.05 69687 50249071 CHEMBL454739 BXGC0014897 n.a C41H70O13 FNIRVWPHRMMRQI-CVTXWOHCSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@H]([C@@]4([C@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22-,23-,24+,25-,26+,27+,28 770.48 BXGC0014898 erythro-(7R,8S)-Dadahol B C38H36O11 QXHQDOXKUWAPCH-YMUAVBJCSA-N COc1cc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)ccc1O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C38H36O11/c1-45-33-23-28(12-17-31(33)41)38(44)35(24-48-37(43)20-11-26-7-15-30(40)16-8-26)49-32-18-9-27(22-34(32)46-2)4-3-21-47-36(42)19-10-25-5-13-29(39)14-6-25/h3-20,22-23,35,38-41,44H,21,24H2,1-2H3/b4-3+,19-10+,20-11+/t35-,38+/m0/s1 668.23 137628510 CHEMBL4209392 BXGC0014899 ad-humulone C22H32O5 LRQDPMPUTYLZTA-CEISFSOZSA-N CC(=CCC1=C(O)[C@@](C(=O)C(=C1O)C(=O)C(C(C)C)C)(O)CC=C(C)C)C InChI=1S/C22H32O5/c1-12(2)8-9-16-19(24)17(18(23)15(7)14(5)6)21(26)22(27,20(16)25)11-10-13(3)4/h8,10,14-15,24-25,27H,9,11H2,1-7H3/t15?,22-/m0/s1 (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one 376.22 44566583 BXGC0014900 Isoconessimine C23H38N2 UBWOPONWVXRTKE-ALCLCTQTSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1 342.3 11772257 27194 CHEMBL371125 BXGC0014901 methyl aristolate C18H14O5 LBBQPQFZUZOHTO-UHFFFAOYSA-N COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC InChI=1S/C18H14O5/c1-20-14-5-3-4-11-10(14)6-7-12-13(18(19)21-2)8-15-17(16(11)12)23-9-22-15/h3-8H,9H2,1-2H3 methyl 8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate 310.08 160246 CHEMBL520680 BXGC0014902 songorine C22H31NO3 CBOSLVQFGANWTL-QETRXZMCSA-N CCN1C[C@]2(C)CC[C@@H](C34[C@@H]1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@@H](C1)C(=C)[C@H]2O)O InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13-,15+,16+,17-,18-,19+,20-,21-,22?/m0/s1 357.23 16394536 BXGC0014903 Rubusic acid C30H48O4 URLUTFGAMDECHO-JUCHRSKOSA-N O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)[C@]1(C)CC[C@@]4([C@H](C1=CC3)CC(CC4)(C)C)C(=O)O)(C)CC[C@@H](C2(C)C)O InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)8-9-20-27(5)11-10-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22-,23+,27+,28+,29-,30-/m0/s1 (4aS,6aR,6aR,6bR,7R,8aR,10S,12aS,14bS)-7,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 101297651 BXGC0014904 Cadina-1(6),4-diene C15H24 ULTBCADWJVQRCF-OLZOCXBDSA-N CC1=CC2=C(CC1)[C@H](C)CC[C@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-13H,5-8H2,1-4H3/t12-,13+/m1/s1 (1S,4R)-4,7-dimethyl-1-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalene 204.19 15694803 BXGC0014905 n.a C15H20O4 OBDJOZFVZUOEQW-CYBMUJFWSA-N OCC(=CC(=O)O[C@@H]1C=C(C=O)C(C=C1C)(C)C)C InChI=1S/C15H20O4/c1-10(8-16)5-14(18)19-13-6-12(9-17)15(3,4)7-11(13)2/h5-7,9,13,16H,8H2,1-4H3/t13-/m1/s1 264.14 BXGC0014906 n.a C20H21NO6 NKRHOILNOKGLBP-UEXGIBASSA-N COc1c(OC)ccc2c1[C@@H](O)[C@@H]1c3c2c2OCOc2cc3CCN1(=O)C InChI=1S/C20H21NO6/c1-21(23)7-6-10-8-13-20(27-9-26-13)15-11-4-5-12(24-2)19(25-3)16(11)18(22)17(21)14(10)15/h4-5,8,17-18,22H,6-7,9H2,1-3H3/t17-,18+,21-/m0/s1 371.14 BXGC0014907 intybin C23H22O7 UMVSOHBRAQTGQI-XGARDCMYSA-N OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1 [(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 410.14 174880 BXGC0014908 Isorhamnetin 3-laminaribioside C28H32O17 SMDOOINVMJSDPS-GXUVJXOESA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(20(36)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)25(19(35)16(8-30)43-28)44-27-22(38)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,25,27-35,37-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22-,23-,25+,27+,28+/m1/s 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 640.16 101683505 BXGC0014909 epimedoside A C32H38O15 OGYXOOJUJQIDOX-IAILLBQISA-N OCC1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3/t13?,19?,21-,22+,24?,25-,26-,27?,31- 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 662.22 44258788 BXGC0014910 Kojibiose C12H22O11 HIWPGCMGAMJNRG-CQUJWQHSSA-N OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1 (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol 342.12 11954203 BXGC0014911 Ligraminol B C28H38O14 FHFLZYGQOCDSKY-FCEOPEINSA-N OC[C@H]1[C@@H](O[C@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O InChI=1S/C28H38O14/c1-36-16-5-12(6-17(37-2)21(16)31)26-14(9-29)15(11-40-28-25(35)24(34)23(33)20(10-30)41-28)27(42-26)13-7-18(38-3)22(32)19(8-13)39-4/h5-8,14-15,20,23-35H,9-11H2,1-4H3/t14-,15-,20-,23-,24+,25-,26+,27+,28-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 598.23 56600271 CHEMBL1928002 BXGC0014912 (+)-(S)-N-Butyrylcaaverine C21H23NO3 WAUASOMBVUHOLC-INIZCTEOSA-N CCCC(=O)N1CCc2c3[C@@H]1Cc1ccccc1c3c(c(c2)OC)O InChI=1S/C21H23NO3/c1-3-6-18(23)22-10-9-14-12-17(25-2)21(24)20-15-8-5-4-7-13(15)11-16(22)19(14)20/h4-5,7-8,12,16,24H,3,6,9-11H2,1-2H3/t16-/m0/s1 1-[(6aS)-1-hydroxy-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-yl]butan-1-one 337.17 52937790 BXGC0014913 n.a C28H42O6 QWEBGLOUXCMOMA-WDXCJRAPSA-N CCCCCC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1/C=C(\CO)/CC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)OC(=O)C InChI=1S/C28H42O6/c1-7-8-9-10-24(31)33-25-18(3)15-28(34-19(4)30)23(25)14-20(16-29)11-12-21-22(27(21,5)6)13-17(2)26(28)32/h13-14,18,21-23,25,29H,7-12,15-16H2,1-6H3/b17-13+,20-14-/t18-,21-,22+,23-,25-,28+/m0/s1 474.3 11754671 CHEMBL518541 BXGC0014914 2-(2'-hydroxy-4'-methoxyphenyl)-5,8-dimethoxy-3-propyl-1h-quinolin-4-one C21H23NO5 KRDLFYZITUNBOK-UHFFFAOYSA-N CCCc1c([nH]c2c(c1=O)c(OC)ccc2OC)c1ccc(cc1O)OC InChI=1S/C21H23NO5/c1-5-6-14-19(13-8-7-12(25-2)11-15(13)23)22-20-17(27-4)10-9-16(26-3)18(20)21(14)24/h7-11,23H,5-6H2,1-4H3,(H,22,24) 2-(2-hydroxy-4-methoxyphenyl)-5,8-dimethoxy-3-propyl-1H-quinolin-4-one 369.16 24766568 BXGC0014915 (8Ar)-7-(3,4-Dimethoxyphenyl)-6-(4-Methoxyphenyl)-1,2,3,5,8,8A-Hexahydroindolizine C23H27NO3 WOAHFBLGXWXVSL-GOSISDBHSA-N COc1ccc(cc1)C1=C(C[C@@H]2N(C1)CCC2)c1ccc(c(c1)OC)OC InChI=1S/C23H27NO3/c1-25-19-9-6-16(7-10-19)21-15-24-12-4-5-18(24)14-20(21)17-8-11-22(26-2)23(13-17)27-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3/t18-/m1/s1 (8aR)-7-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine 365.2 637044 CHEMBL483226 BXGC0014916 6-Oxo-7,11,13-Labdatriene-16,15-Olide C20H26O3 WFORKFWUKJWGDY-FKGFIRTRSA-N O=C1OCC=C1/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H26O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6-8,12,15,17H,5,9-11H2,1-4H3/b7-6+/t15-,17-,20+/m0/s1 4-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 314.19 52942511 CHEMBL1288184 BXGC0014917 labda-8(20),13xi-dien-15-ol C20H34O NERNKRPBSOBEHC-CMKODMSKSA-N OCC=C(CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/t17-,18-,20+/m0/s1 290.26 131860474 BXGC0014918 5,15-Di-O-methylmorindol C17H14O6 KKHLOCIPXRSWKM-UHFFFAOYSA-N COCc1ccc2c(c1O)C(=O)c1c(C2=O)c(OC)c(cc1)O InChI=1S/C17H14O6/c1-22-7-8-3-4-9-12(14(8)19)15(20)10-5-6-11(18)17(23-2)13(10)16(9)21/h3-6,18-19H,7H2,1-2H3 1,6-dihydroxy-5-methoxy-2-(methoxymethyl)anthracene-9,10-dione 314.08 11674044 CHEMBL445667 BXGC0014919 Citrulline C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-N OC(=N)NCCC[C@@H](C(=O)O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 (2S)-2-azaniumyl-5-(carbamoylamino)pentanoate 175.1 9750 DB00155 CIR 92903 CHEMBL444814 BXGC0014920 n.a C20H26O9 VNLREARKISTOAD-ZTRFORPCSA-N CCCCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H]([C@@H](C1)OC(=O)C=Cc1ccc(c(c1)O)O)O InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/t15-,16-,18+,20-/m1/s1 410.16 BXGC0014921 2-hydroxy-2-methylbutyric acid C5H10O3 MBIQENSCDNJOIY-UHFFFAOYSA-N CC(C(=O)O)(CC)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) 2-hydroxy-2-methylbutanoic acid 118.06 95433 BXGC0014922 Kaempferol 3-O-Alpha-L-(2''-Z-P-Coumaroyl-3''-E-P-Coumaroyl)Rhamnoside C39H32O14 HKZIBACORRUGAC-SYXHEPFYSA-N Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](OC(=O)/C=C\c2ccc(cc2)O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7-/t20-,33-,36+,38+,39-/m0/s1 [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 724.18 44612902 CHEMBL1080027 BXGC0014923 n.a C41H62O15 BRAQGYOYQRQKSH-CLIZTANYSA-N CO[C@@H]1C[C@H](O[C@H]([C@@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20+ 794.41 21636203 BXGC0014924 catalposide C22H26O12 UXSACQOOWZMGSE-HWUWICDZSA-N OC[C@H]1O[C@@H](OC2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20?,21+,22-/m1/s1 [(1aS,1bS,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxybenzoate 482.14 53297355 BXGC0014925 n.a C34H40O19 XPOMJTXGTOOETR-ZMJKKQRUSA-N Oc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)OC(=O)C)O InChI=1S/C34H40O19/c1-11-21(39)24(42)26(44)33(47-11)50-16-8-17(37)20-19(9-16)51-29(14-4-6-15(36)7-5-14)30(23(20)41)53-34-27(45)31(28(12(2)48-34)49-13(3)35)52-32-25(43)22(40)18(38)10-46-32/h4-9,11-12,18,21-22,24-28,31-34,36-40,42-45H,10H2,1-3H3/t11-,12-,18 752.22 BXGC0014926 n.a C15H22BrClO HZKGRCIKQBHSNA-YDHLFZDLSA-N O[C@H]1CC(=C)[C@]2(C([C@H]1Br)(C)C)CCC(=C(C2)Cl)C InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15-/m0/s1 332.05 BXGC0014927 n.a C21H20O14 FYQLKIUMCHVQQI-NNYCKMDCSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14-,16+,17-,21-/m1/s1 496.09 BXGC0014928 ebericol C31H52O XJLZCPIILZRCPS-CKCUNPICSA-N CC(C(=C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26-,27-,29+,30-,31+/m0/s1 (3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 440.4 10863111 CHEMBL518556 BXGC0014929 BISABOLOL ACETATE C17H28O2 RQYNNIWGGJJGDH-UHFFFAOYSA-N CC(=O)OC(C1CCC(=CC1)C)(CCC=C(C)C)C InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3 [6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate 264.21 524246 BXGC0014930 Daigremontianin C26H30O9 PHOLEJIIASOWOL-XOGNUPMYSA-N O=C[C@@]12[C@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C(=O)[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@](O3)(O4)C InChI=1S/C26H30O9/c1-22-15(13-3-4-18(28)32-11-13)6-8-26(22,31)16-5-7-24-10-14-9-17(34-23(2,33-14)35-24)25(24,12-27)19(16)20(29)21(22)30/h3-4,11-12,14-17,19-20,29,31H,5-10H2,1-2H3/t14-,15+,16+,17+,19+,20-,22-,23+,24-,25+,26-/m0/s1 486.19 101717793 BXGC0014931 8-Methoxy-2-methylquinoline C11H11NO OQXVXPBDSJQYRR-UHFFFAOYSA-N COc1cccc2c1nc(C)cc2 InChI=1S/C11H11NO/c1-8-6-7-9-4-3-5-10(13-2)11(9)12-8/h3-7H,1-2H3 8-methoxy-2-methylquinoline 173.08 316986 CHEMBL2321989 BXGC0014932 Huperzine E C16H21NO2 IRBNEBXOQHDOSE-AZKPJATDSA-N C[C@@H]1C[C@@H]2C(=O)C(=C3[C@@]4(C1)[C@@H]2CCCN4CC=C3)O InChI=1S/C16H21NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11+,12-,16-/m1/s1 259.16 102588705 BXGC0014933 uncaric acid C30H48O5 JPGOJQJBPLCRQP-HUVCIBQSSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@](C)(O)[C@@H](CC2)C)C(=O)O InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 10838721 CHEMBL517004 BXGC0014934 L-Norepinephrine C8H11NO3 SFLSHLFXELFNJZ-MRVPVSSYSA-N NC[C@H](c1ccc(c(c1)O)O)O InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol 169.07 5814 162127 CHEMBL18824 BXGC0014935 (1R,2R)-1,2-Bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol C17H20O6 DFUOJBWSSSODTR-SJCJKPOMSA-N OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)OC)O InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m0/s1 (1R,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol 320.13 12468616 CHEMBL592378 BXGC0014936 n.a C15H22O4 XTPXQIMSDYOFGC-WMPWNNBPSA-N C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2[C@H](/C=C(\[C@H](CC1)O)/C)O)C InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6-7,10-14,16-17H,4-5H2,1-3H3/b8-6+,9-7-/t10-,11-,12-,13+,14+/m0/s1 266.15 BXGC0014937 Secomahubanolide C24H44O4 HLICNYYAPSKSMY-KLIPWGEBSA-N CCCCCCCCCCCCCCCCC/C=C(\[C@H](C(=O)C)O)/C(=O)OC InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3/b22-20+/t23-/m0/s1 methyl (E)-2-[(1R)-1-hydroxy-2-oxopropyl]icos-2-enoate 396.32 101741814 BXGC0014938 n.a C23H30O5 OSNHMIMHHQHCQQ-GAJHUEQPSA-N CC(=O)O[C@H]1CC[C@]2(C(=C(O)C(=O)c3c2cc(O)c(c3)C(C)(C)C)C1(C)C)C InChI=1S/C23H30O5/c1-12(24)28-17-8-9-23(7)14-11-16(25)15(21(2,3)4)10-13(14)18(26)19(27)20(23)22(17,5)6/h10-11,17,25,27H,8-9H2,1-7H3/t17-,23+/m0/s1 386.21 BXGC0014939 (3As,6R,6Ar,9Ar,9Bs)-6-Hydroxy-6-Methyl-3,9-Dimethyleneoctahydroazuleno[4,5-B]Furan-2,8(3H,9Bh)-Dione C15H18O4 ZFIYHRXIURBIFJ-WXDRJKLISA-N C=C1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,12-13,18H,1-2,4-6H2,3H3/t9-,10+,12-,13-,15+/m0/s1 (3aS,6R,6aR,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione 262.12 637093 CHEMBL518687 BXGC0014940 n.a C19H36O10 WCDGAIFTRLPECT-JAXSNMAYSA-N CC[C@@H](CC[C@@H](O[C@@H]1O[C@H](COC(=O)[C@@]([C@H](O)C)(CC)O)[C@H]([C@@H]([C@H]1O)O)O)C)O InChI=1S/C19H36O10/c1-5-12(21)8-7-10(3)28-17-16(24)15(23)14(22)13(29-17)9-27-18(25)19(26,6-2)11(4)20/h10-17,20-24,26H,5-9H2,1-4H3/t10-,11+,12-,13+,14+,15-,16+,17+,19-/m0/s1 424.23 BXGC0014941 cubebol C15H26O KONGRWVLXLWGDV-UHFFFAOYSA-N CC(C1CCC(C23C1C2C(C)(O)CC3)C)C InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3 222.2 11976203 BXGC0014942 Methyl 15-hydroxydehydroabietate C21H30O3 IGUDTNVZIOWVIV-DUXKGJEZSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C InChI=1S/C21H30O3/c1-19(2,23)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)24-5/h8-9,13,17,23H,6-7,10-12H2,1-5H3/t17-,20-,21-/m1/s1 methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate 330.22 11573479 BXGC0014943 2-(Methyldithio)Pyridine-N-Oxide C6H7NOS2 XKLCDAACRKRTLY-UHFFFAOYSA-N CSSc1ccccn1=O InChI=1S/C6H7NOS2/c1-9-10-6-4-2-3-5-7(6)8/h2-5H,1H3 2-(methyldisulfanyl)-1-oxidopyridin-1-ium 173 13386157 CHEMBL538132 BXGC0014944 Chelidonine (+) C20H19NO5 GHKISGDRQRSCII-UHFFFAOYSA-N CN1Cc2c(C3C1c1cc4OCOc4cc1CC3O)ccc1c2OCO1 InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 353.13 10147 CHEMBL436279 BXGC0014945 n.a C25H30O4 KZTSESJJLOEXBX-GOSISDBHSA-N CC(=CCc1c(O)ccc2c1OC[C@@H](C2)c1ccc(c(c1O)CC=C(C)C)O)C InChI=1S/C25H30O4/c1-15(2)5-8-20-22(26)12-10-19(24(20)28)18-13-17-7-11-23(27)21(9-6-16(3)4)25(17)29-14-18/h5-7,10-12,18,26-28H,8-9,13-14H2,1-4H3/t18-/m1/s1 394.21 BXGC0014946 gamma-Glutamyl-serine C8H14N2O6 SQBNIUOYNOKDTI-UHFFFAOYSA-N OCC(C(=O)O)N=C(CCC(C(=O)O)N)O InChI=1S/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16) 2-amino-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid 234.09 5317735 BXGC0014947 Glabridin C20H20O4 LBQIJVLKGVZRIW-ZDUSSCGKSA-N Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol 324.14 124052 GBJ 50441626 CHEMBL480477 BXGC0014948 Xanthommatin C20H13N3O8 QLAHWTNCEYYDRR-UHFFFAOYSA-M NC(C(=O)O)CC(=O)c1cccc2c1nc1c(o2)cc(=O)c2c1c([O-])cc(n2)C(=O)O InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 11-(3-azaniumyl-3-carboxylatopropanoyl)-1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate 422.06 46931092 BXGC0014949 n.a C30H50O OFMXGFHWLZPCFL-LOPCRKMPSA-N O=C1CC[C@H]2[C@@]([C@H]1C)(C)CC[C@H]1[C@]2(C)CC[C@@]2([C@@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23-,24+,26-,27-,28+,29-,30-/m0/s1 426.39 BXGC0014950 n.a C27H30O17 QCIILLDRJZPUDI-JSGFAOPSSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7-,14+,16+,18-,20-,21+,22-,23+,26-,27+/m1/s1 626.15 BXGC0014951 Marsformoxide B C32H50O3 QOGCRIPTNFPMGC-YGEHHLFGSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2[C@@H]2O[C@@H]2[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C32H50O3/c1-19(33)34-23-12-15-30(7)20(28(23,4)5)11-14-31(8)21-10-13-29(6)17-16-27(2,3)18-22(29)32(21,9)26-24(35-26)25(30)31/h10,20,22-26H,11-18H2,1-9H3/t20-,22+,23-,24-,25+,26-,29-,30-,31-,32+/m0/s1 482.38 15598266 BXGC0014952 acetyldigitoxin C43H66O14 HPMZBILYSWLILX-NUZCUNEWSA-N CC(=O)O[C@H]1C[C@H](OC2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)OC2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1 [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3- 806.45 68949 BXGC0014953 6,7,3',4'-TETRAHYDROXYFLAVONE C15H10O6 GGHXUACYEVVMIT-UHFFFAOYSA-N Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)O)O InChI=1S/C15H10O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-6,16,18-20H 2-(3,4-dihydroxyphenyl)-6,7-dihydroxychromen-4-one 286.05 24721539 CHEMBL1224404 BXGC0014954 rhizopterine C15H12N6O4 RCJIVJMTTMAMME-UHFFFAOYSA-N O=CN(c1ccc(cc1)C(=O)O)Cc1cnc2c(n1)c(O)nc(=N)[nH]2 InChI=1S/C15H12N6O4/c16-15-19-12-11(13(23)20-15)18-9(5-17-12)6-21(7-22)10-3-1-8(2-4-10)14(24)25/h1-5,7H,6H2,(H,24,25)(H3,16,17,19,20,23) 4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-formylamino]benzoic acid 340.09 135401060 BXGC0014955 Isoaromadendrene C14H22 IHQUEBHATOOKPN-UHFFFAOYSA-N CC1CCC2C1C1C(C1(C)C)CC=C2 InChI=1S/C14H22/c1-9-7-8-10-5-4-6-11-13(12(9)10)14(11,2)3/h4-5,9-13H,6-8H2,1-3H3 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene 190.17 91752786 BXGC0014956 Amurensin B C42H32O9 PHIHHTIYURVLDB-DEKIJNTHSA-N Oc1ccc(cc1)/C=C\c1c2c(cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C42H32O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37-38,41-49H/b14-3-/t37-,38+,41+,42- 5-[(2S,3S,5R,6R)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol 680.2 11765134 BXGC0014957 16beta-[(S)-5-(beta-D-Glucopyranosyloxy)-4-methyl-1-oxopentoxy]-20-oxopregna-5-ene-3beta-yl 2-O-alpha-L-rhamnopyranosyl-3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C57H92O28 XGJQNJZEKDVFDV-NAUMBBPWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3C(=O)C)OC(=O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C57H92O28/c1-21(20-75-51-44(71)41(68)37(64)31(17-58)80-51)7-10-34(62)79-30-16-29-27-9-8-25-15-26(11-13-56(25,5)28(27)12-14-57(29,6)35(30)22(2)61)78-55-50(85-52-45(72)40(67)36(63)23(3)76-52)49(39(66)33(19-60)82-55)84-53-47(74)43(70)48(24(4)77-53)8 [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-me 1224.58 11137002 CHEMBL500378 BXGC0014958 acorenone B C15H24O HBTHUBMUAHAWBC-PIMMBPRGSA-N O=C1C[C@@]2(CC=C1C)C(C)CCC2C(C)C InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12?,13?,15-/m0/s1 (5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one 220.18 91746527 BXGC0014959 genipin 1-gentiobioside C23H34O15 FYZYXYLPBWLLGI-AUOPOVQUSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1 methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 550.19 3082301 CHEMBL504969 BXGC0014960 n.a C35H42O22 DQCLINUMJUZKAR-NMVSIDMSSA-N OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@H]2O)O)COC(=O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3/t1 814.22 BXGC0014961 Rindoside C35H42O21 XINNQYBYFFJBAM-OBOKACSWSA-N OC[C@H]1O[C@@H](Oc2cccc(c2O)C(=O)O[C@@H]2[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 798.22 46174003 BXGC0014962 Naringenin 4'-O-alpha-L-rhamnopyranoside C21H22O9 SMIANZMWOZURTO-UMUGIMIDSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O InChI=1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-7,9,15,18-23,25-27H,8H2,1H3/t9?,15-,18-,19?,20-,21-/m0/s1 (2S)-5,7-dihydroxy-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 418.13 42607919 BXGC0014963 Pinnatifidanin B Ix C22H28O7 RZLBDMQWYCAIEA-QDWIBDRMSA-N COC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)OC)CO InChI=1S/C22H28O7/c1-25-11-5-6-15-7-10-18(20(12-15)27-3)29-21(14-23)22(28-4)16-8-9-17(24)19(13-16)26-2/h5-10,12-13,21-24H,11,14H2,1-4H3/b6-5+/t21-,22-/m1/s1 4-[(1R,2R)-3-hydroxy-1-methoxy-2-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]propyl]-2-methoxyphenol 404.18 72189216 CHEMBL2430310 BXGC0014964 2-(2-Methylbut-3-En-2-Yl)-5-(3-Methylbut-2-Enyl)Cyclohexa-2,5-Diene-1,4-Dione C16H20O2 IXIJAOCIIZYSQJ-UHFFFAOYSA-N C=CC(C1=CC(=O)C(=CC1=O)CC=C(C)C)(C)C InChI=1S/C16H20O2/c1-6-16(4,5)13-10-14(17)12(9-15(13)18)8-7-11(2)3/h6-7,9-10H,1,8H2,2-5H3 2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione 244.15 24180642 CHEMBL403123 BXGC0014965 (4R)-3,4-Dihydrolactucopicrin C23H24O7 PUUMACFYOWTVCM-JNRDVGFFSA-N OC[C@@H]1CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,14,17,20-22,24-25H,2,7-10H2,1H3/t14-,17-,20+,21-,22-/m0/s1 [(3aR,4S,9R,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 412.15 101232828 BXGC0014966 Kikkanol D monoacetate C17H28O4 YZNCRQUUJRSIQX-NYAVLDLDSA-N CC(=O)OC/C/1=C/CCC(=C)[C@H]([C@@H]([C@@H](CC1)C(C)C)O)O InChI=1S/C17H28O4/c1-11(2)15-9-8-14(10-21-13(4)18)7-5-6-12(3)16(19)17(15)20/h7,11,15-17,19-20H,3,5-6,8-10H2,1-2,4H3/b14-7+/t15-,16+,17+/m0/s1 [(1E,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-yl]methyl acetate 296.2 10780278 BXGC0014967 Isocitronellol C10H20O ZUNWNXABIHDLFJ-UHFFFAOYSA-N CCC(CCCC(=C)C)(O)C InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h11H,2,5-8H2,1,3-4H3 3,7-dimethyloct-7-en-3-ol 156.15 557859 BXGC0014968 n.a C33H40O9 ARUXHDLPKVRONO-OQMOLIDASA-N CC(=O)OC/C/1=C/C[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]([C@H]1OC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C InChI=1S/C33H40O9/c1-18-15-26-25(32(26,6)7)14-13-24(17-39-20(3)34)29(40-21(4)35)27-28(41-31(38)23-11-9-8-10-12-23)19(2)16-33(27,30(18)37)42-22(5)36/h8-13,15,19,25-29H,14,16-17H2,1-7H3/b18-15+,24-13-/t19-,25-,26+,27+,28-,29-,33+/m0/s1 580.27 BXGC0014969 11beta-Hydroxykaur-16-en-15-one C20H30O2 CNFJKVOXPKJCBT-SPBSJPQISA-N O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCCC([C@H]1CC3)(C)C)C(=O)C2=C InChI=1S/C20H30O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13-16,21H,1,5-11H2,2-4H3/t13-,14+,15-,16+,19-,20-/m1/s1 302.22 101831563 CHEMBL3426505 BXGC0014970 Pronuciferine C19H21NO3 WUYQEGNOQLRQAQ-CQSZACIVSA-N COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3N(CC2)C InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1 311.15 200480 CHEMBL237766 BXGC0014971 (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]chroman-4-one C16H14O5 FIASLUPJXGTCKM-SNVBAGLBSA-N Oc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2/t10-/m1/s1 (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one 286.08 638291 CHEMBL1080799 BXGC0014972 Bicyclogermacrene C15H24 VPDZRSSKICPUEY-AGJXFOQBSA-N C/C/1=C\CC/C(=C/[C@@H]2[C@H](CC1)C2(C)C)/C InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m0/s1 (1S,4E,8E,10R)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene 204.19 11820258 BXGC0014973 Spergulin A C35H58O11S JSYXOTDTFUFIKN-AVMVVDOCSA-N O[C@H]1CO[C@@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@@]1(C)C[C@@H]([C@@H]1[C@]2(C)CC[C@@]1(C)C(=O)C)O)C)C InChI=1S/C35H58O11S/c1-18(36)31(4)13-14-33(6)27(31)20(38)16-35(8)28(33)19(37)15-23-32(5)11-10-24(30(2,3)22(32)9-12-34(23,35)7)45-29-25(40)26(21(39)17-44-29)46-47(41,42)43/h19-29,37-40H,9-17H2,1-8H3,(H,41,42,43)/t19-,20+,21+,22+,23-,24+,25-,26+,27+,28-,29- [(2R,3R,4S,5S)-2-[[(3R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bR)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate 686.37 636541 BXGC0014974 3'',3''-Dimethylpyrano[3',4']2,4,2'-Trihydroxychalcone C20H18O5 YRSOJUCHXHTKQU-QPJJXVBHSA-N Oc1ccc(c(c1)O)/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C20H18O5/c1-20(2)10-9-15-18(25-20)8-6-14(19(15)24)16(22)7-4-12-3-5-13(21)11-17(12)23/h3-11,21,23-24H,1-2H3/b7-4+ (E)-3-(2,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one 338.12 11566255 CHEMBL496842 BXGC0014975 n.a C15H26O MUROKQYXIPVTGD-XQLPTFJDSA-N CC1=C[C@@H]2[C@@H](CC1)[C@@H](C)CC[C@]2(O)C(C)C InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1 222.2 BXGC0014976 securinine C13H15NO2 SWZMSZQQJRKFBP-KKPNGEORSA-N O=C1C=C2C3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1 InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13?/m1/s1 217.11 6338099 CHEMBL1529147 BXGC0014977 Poricoic acid A C31H46O5 KVAQLXUMUVEKGR-FBQFVMMVSA-N OC(=O)CC[C@@]1(C)C(CC=C2C1=CC[C@]1([C@@]2(C)C[C@H]([C@@H]1C(C(=O)O)CCC(=C)C(C)C)O)C)C(=C)C InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21?,22?,25-,27+,29+,30-,31+/m1/s1 2-[(2R,3R,3aR,6S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid 498.33 10028880 BXGC0014978 n.a C27H34O13 MRSXXJYRGDMBIT-BFKATWTQSA-N OCC1=CC[C@H]2[C@@H]1COC(=O)[C@@H]2CO[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H34O13/c1-35-18-7-13(8-19(36-2)22(18)30)3-6-21(29)37-12-20-23(31)24(32)25(33)27(40-20)39-11-17-15-5-4-14(9-28)16(15)10-38-26(17)34/h3-4,6-8,15-17,20,23-25,27-28,30-33H,5,9-12H2,1-2H3/b6-3+/t15-,16+,17+,20+,23+,24-,25+,27+/m0/s1 [(2R,3S,4S,5R,6R)-6-[[(4S,4aS,7aS)-7-(hydroxymethyl)-3-oxo-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 566.2 44255333 CHEMBL1078907 BXGC0014979 CHRYSANTHEMIC ACID C10H16O2 XLOPRKKSAJMMEW-GVHYBUMESA-N CC(=C[C@@H]1C(C1(C)C)C(=O)O)C InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8?/m1/s1 (3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid 168.12 9815328 BXGC0014980 taipaienine C27H43NO3 XQSVIMODVULFBY-JPMWHBNYSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@](C)(O)CC[C@@H]2[C@@H]1C)C InChI=1S/C27H43NO3/c1-15-17-4-5-18-19(21(17)13-28-14-26(2,31)8-7-24(15)28)11-22-20(18)12-25(30)23-10-16(29)6-9-27(22,23)3/h15-24,29,31H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,23-,24-,26-,27-/m1/s1 429.32 192522 BXGC0014981 n.a C27H36O3 LBHIBZMBLXNKLE-BYRVYXIXSA-N O=C/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C1=O)C)/C)/C)/CCC=C(C)C InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3/b21-10+,22-15+,24-14+ (2E,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienal 408.27 23424860 BXGC0014982 Isopiperine C17H19NO3 MXXWOMGUGJBKIW-BPMFVRGZSA-N O=C(N1CCCCC1)/C=C\C=C\c1ccc2c(c1)OCO2 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3- (2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one 285.14 1548913 BXGC0014983 Harunmadagacarin B C35H42O4 KFXIGAOBONVSQG-UHFFFAOYSA-N CC(=CCc1c(C)cc(c2c1cc1c(c2O)C(=O)C2=C(C1(CC=C(C)C)CC=C(C)C)OC(C=C2)(C)C)O)C InChI=1S/C35H42O4/c1-20(2)10-11-24-23(7)18-28(36)29-26(24)19-27-30(32(29)38)31(37)25-14-15-34(8,9)39-33(25)35(27,16-12-21(3)4)17-13-22(5)6/h10,12-15,18-19,36,38H,11,16-17H2,1-9H3 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one 526.31 11329963 BXGC0014984 n.a C26H30O11 GPFYXLISVSVIJI-PYMKGJPVSA-N CCCCCCC(=O)[C@@H]1C2=C(C[C@H](CC3=C([C@@H]1O)C(=O)OC3=O)[C@@H](CCC=CC(=O)O)O)C(=O)OC2=O InChI=1S/C26H30O11/c1-2-3-4-5-9-17(28)21-19-14(23(32)36-25(19)34)11-13(16(27)8-6-7-10-18(29)30)12-15-20(22(21)31)26(35)37-24(15)33/h7,10,13,16,21-22,27,31H,2-6,8-9,11-12H2,1H3,(H,29,30)/t13-,16-,21-,22+/m1/s1 518.18 BXGC0014985 Gossypitrin C21H20O13 ATRBFJXIWFCIMW-AOLXUEKXSA-N OC[C@H]1OC(Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/t11-,13-,16+,18-,21?/m1/s1 2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 480.09 10254562 BXGC0014986 n.a C18H12O6S LXXCLORZQZPWEH-UHFFFAOYSA-N Cc1ccc(cc1)S(=O)(=O)Oc1c2occc2cc2c1oc(=O)cc2 InChI=1S/C18H12O6S/c1-11-2-5-14(6-3-11)25(20,21)24-18-16-13(8-9-22-16)10-12-4-7-15(19)23-17(12)18/h2-10H,1H3 356.04 BXGC0014987 n.a C39H60O16 VZYCYPQHUZOSIT-CVYQUFBZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC=C3C(=O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H60O16/c1-16(42)21-7-8-22-20-6-5-18-13-19(9-11-38(18,3)23(20)10-12-39(21,22)4)51-37-34(55-35-31(48)29(46)26(43)17(2)50-35)33(28(45)25(15-41)53-37)54-36-32(49)30(47)27(44)24(14-40)52-36/h5,7,17,19-20,22-37,40-41,43-49H,6,8-15H2,1-4H3/t17-,19-,2 784.39 BXGC0014988 2-Carboxy-3,5-Dihydroxy-4-Geranylbibenzyl C25H30O4 UAMAHWUELDAAIA-LDADJPATSA-N C/C(=C\Cc1c(O)cc(c(c1O)C(=O)O)CCc1ccccc1)/CCC=C(C)C InChI=1S/C25H30O4/c1-17(2)8-7-9-18(3)12-15-21-22(26)16-20(23(24(21)27)25(28)29)14-13-19-10-5-4-6-11-19/h4-6,8,10-12,16,26-27H,7,9,13-15H2,1-3H3,(H,28,29)/b18-12+ 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid 394.21 25135579 CHEMBL490810 BXGC0014989 Sciadopitysin C33H24O9 YCPPJISCWDRBBD-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2)OC InChI=1S/C33H24O9/c1-38-19-7-4-17(5-8-19)28-16-26(37)32-25(36)14-24(35)31(33(32)42-28)22-12-18(6-11-27(22)40-3)29-15-23(34)21-10-9-20(39-2)13-30(21)41-29/h4-16,35-36H,1-3H3 5,7-dihydroxy-8-[2-methoxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one 564.14 5321185 BXGC0014990 n.a C20H26O2 UDAMKGHKZTVCKK-FQEVSTJZSA-N CC1=CC=C2C3=C(C1)CCC([C@@]3(O)C(=O)C(=C2)C(C)C)(C)C InChI=1S/C20H26O2/c1-12(2)16-11-14-7-6-13(3)10-15-8-9-19(4,5)20(22,17(14)15)18(16)21/h6-7,11-12,22H,8-10H2,1-5H3/t20-/m0/s1 298.19 BXGC0014991 Ethyl Beta-Carboline-3-Carboxylate C14H12N2O2 KOVRZNUMIKACTB-UHFFFAOYSA-N CCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2 InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3 ethyl 9H-pyrido[3,4-b]indole-3-carboxylate 240.09 105078 50244035 CHEMBL454606 BXGC0014992 angustidine C19H15N3O JCBVEVKMVDYNPQ-UHFFFAOYSA-N Cc1ncc2c(c1)cc1n(c2=O)CCc2c1[nH]c1c2cccc1 InChI=1S/C19H15N3O/c1-11-8-12-9-17-18-14(13-4-2-3-5-16(13)21-18)6-7-22(17)19(23)15(12)10-20-11/h2-5,8-10,21H,6-7H2,1H3 301.12 3084770 BXGC0014993 sebacic acid C10H18O4 CXMXRPHRNRROMY-UHFFFAOYSA-N OC(=O)CCCCCCCCC(=O)O InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) decanedioic acid 202.12 5192 DB07645 DEC CHEMBL1232164 BXGC0014994 Euodionoside F C19H32O8 ZZFQYZCZBBRLTI-IRDDYGQGSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@H]2C(=CC(=O)CC2(C)C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1 (4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 388.21 11303786 BXGC0014995 Methyl palmitelaidate C17H32O2 IZFGRAGOVZCUFB-CMDGGOBGSA-N CCCCCC/C=C/CCCCCCCC(=O)OC InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8+ methyl (E)-hexadec-9-enoate 268.24 638303 BXGC0014996 gamma-hydroxyarginine C6H14N4O3 OPCBKDJCJYBGTQ-BKLSDQPFSA-N OC(C[C@@H](C(=O)O)N)CNC(=N)N InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3?,4-/m0/s1 (2S)-2-amino-5-(diaminomethylideneamino)-4-hydroxypentanoic acid 190.11 164980 BXGC0014997 bullatine A C22H33NO2 OVXLNQAYPUEDSI-RQRZGUFWSA-N CCN1C[C@]2(C)CCC[C@]34[C@H]1C(C[C@H]23)C12C4[C@@H](O)C(CC1)C(=C)[C@H]2O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17?,18-,19-,20+,21?,22+/m1/s1 343.25 102004922 BXGC0014998 (S)-5,6,7,8-Tetrahydro-9-methoxy-4,5-dimethylnaphtho[2,3-b]furan-3-methanol acetate C18H22O4 IKIOVOXAYFQUKT-JTQLQIEISA-N COc1c2CCC[C@@H](c2c(c2c1occ2COC(=O)C)C)C InChI=1S/C18H22O4/c1-10-6-5-7-14-15(10)11(2)16-13(8-21-12(3)19)9-22-18(16)17(14)20-4/h9-10H,5-8H2,1-4H3/t10-/m0/s1 [(5S)-9-methoxy-4,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-yl]methyl acetate 302.15 14707240 BXGC0014999 Bruguierin A C48H86O4 BCRQTNOYBAWCDF-XRYSTRTLSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)C)C InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-43(50)52-42-35-41(49)48(9)39(44(42,4)5)31-34-46(7)40(48)29-28-37-38(30-33-45(37,46)6)47(8,51)32-25-26-36(2)3/h26,37-42,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40+,41-,42+,45-,46-,47+,48+ [(1R,3S,5S,8R,9S,10R,13R,14R,17S)-1-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate 726.65 11513260 50259771 CHEMBL504631 BXGC0015000 n.a C15H18O3 ZZQLYNHTKZCGJL-OAHLLOKOSA-N C=CC[C@@]1(CC=C(C)C)C=C2OCOC2=CC1=O InChI=1S/C15H18O3/c1-4-6-15(7-5-11(2)3)9-13-12(8-14(15)16)17-10-18-13/h4-5,8-9H,1,6-7,10H2,2-3H3/t15-/m1/s1 246.13 BXGC0015001 2-Methylbutyl isobutyrate C9H18O2 DUAXUBMIVRZGCO-UHFFFAOYSA-N CCC(COC(=O)C(C)C)C InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3 2-methylbutyl 2-methylpropanoate 158.13 97883 BXGC0015002 2-penten-1-ol C5H10O BTSIZIIPFNVMHF-ONEGZZNKSA-N CC/C=C/CO InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+ (E)-pent-2-en-1-ol 86.07 5364920 BXGC0015003 Hexyl valerate C11H22O2 YERFHJZYNMRVLO-UHFFFAOYSA-N CCCCCCOC(=O)CCCC InChI=1S/C11H22O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3-10H2,1-2H3 hexyl pentanoate 186.16 70694 BXGC0015004 n.a C31H28O7 KYRONYOKKZDLAV-ZEQRLZLVSA-N COc1cc(O)c(c(c1C)O)[C@@H](c1c(O)c(C)c(c2c1O[C@@H](CC2=O)c1ccccc1)O)c1ccccc1 InChI=1S/C31H28O7/c1-16-22(37-3)14-20(32)25(28(16)34)24(19-12-8-5-9-13-19)27-30(36)17(2)29(35)26-21(33)15-23(38-31(26)27)18-10-6-4-7-11-18/h4-14,23-24,32,34-36H,15H2,1-3H3/t23-,24-/m0/s1 512.18 BXGC0015005 Threo-(7R,8R)-Guaiacylglycerol-B-Coniferyl Aldehyde Ether C20H22O7 LWLOALZBDOVWAE-FMEUAVTJSA-N O=C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/b4-3+/t19-,20-/m1/s1 (E)-3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enal 374.14 21582571 CHEMBL2430311 BXGC0015006 (1S,3S)-5-[3-[4-[(1S,3S)-6,8-Dihydroxy-1,3-Dimethyl-1,2,3,4-Tetrahydroisoquinolin-5-Yl]-1-Hydroxy-8-Methoxy-6-Methylnaphthalen-2-Yl]-4-Hydroxy-5-Methoxy-7-Methylnaphthalen-1-Yl]-1,3-Dimethyl-1,2,3,4-Tetrahydroisoquinoline-6,8-Diol C46H48N2O8 GMLBVLXDRNJFGR-ZJZGAYNASA-N COc1cc(C)cc2c1c(O)c(cc2c1c(O)cc(c2c1C[C@H](C)N[C@H]2C)O)c1cc(c2c(O)cc(c3c2C[C@H](C)N[C@H]3C)O)c2c(c1O)c(OC)cc(c2)C InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23- (1S,3S)-5-[3-[4-[(1S,3S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol 756.34 453654 CHEMBL325222 BXGC0015007 n.a C22H36O2 JFYPLXOOAASGRS-TUUZUYIFSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)[C@@H](O)C=C2)C)C InChI=1S/C22H36O2/c1-19(2)15-10-13-21(4)16(20(15,3)12-11-17(19)23)8-6-14-7-9-18(24)22(14,21)5/h7,9,14-18,23-24H,6,8,10-13H2,1-5H3/t14-,15+,16-,17+,18+,20+,21-,22+/m1/s1 (3S,5R,8R,9R,10R,13R,14R,15S)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol 332.27 76317773 50447862 CHEMBL3114760 BXGC0015008 Jasnufloside A C44H64O23 PEVWIGNKOSRYCF-GMAOUTJVSA-N OC[C@@H]([C@@H]1C[C@@H]([C@@H]([C@H]1COC(=O)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)OC(=O)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C44H64O23/c1-7-20-23(26(39(56)58-5)16-61-41(20)66-43-37(54)35(52)33(50)29(13-46)64-43)10-31(48)60-15-25-19(4)28(9-22(25)18(3)12-45)63-32(49)11-24-21(8-2)42(62-17-27(24)40(57)59-6)67-44-38(55)36(53)34(51)30(14-47)65-44/h7-8,16-19,22-25,28-30,33-38 methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[(2R)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-o 960.38 10795966 BXGC0015009 n.a C15H12O6 NPLTVGMLNDMOQE-LLVKDONJSA-N Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(c(c2O)O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m1/s1 288.06 BXGC0015010 Chebulagic Acid C41H30O27 HGJXAVROWQLCTP-YABCKIEDSA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30- 954.1 442674 50366290 CHEMBL525240 BXGC0015011 ascorbic acid C6H8O6 CIWBSHSKHKDKBQ-DOAHDZERSA-N OCC([C@H]1OC(=O)C(=C1O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2?,5-/m1/s1 (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one 176.03 54676536 BXGC0015012 n.a C17H25NO HTEAEKZTQDWCBO-VUSFMPOISA-N CC[C@@H](CN=C(/C=C/CCCCC#CC#CC)O)C InChI=1S/C17H25NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h13-14,16H,5,9-12,15H2,1-3H3,(H,18,19)/b14-13+/t16-/m0/s1 259.19 BXGC0015013 n.a C36H52O11 KJBUGIMVHXYUQG-WHTVAEPYSA-N O[C@@H]1[C@@H](O)C=C(O[C@H]1O[C@H]1[C@@H](O)C[C@]2([C@H]([C@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C(=O)O InChI=1S/C36H52O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)16-31)7-8-23-32(3)17-21(38)26(35(6,29(42)43)24(32)9-10-34(23,33)5)47-28-25(39)20(37)15-22(46-28)27(40)41/h7,15,19-21,23-26,28,37-39H,8-14,16-17H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/t19-,20-,2 660.35 BXGC0015014 Myricetin 3-rutinoside C27H30O17 QCIILLDRJZPUDI-HSGFTUQLSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7?,14?,16-,18+,20-,21?,22?,23?,26+,27-/m0/s1 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 626.15 44259428 BXGC0015015 PHYLLOSTICTINE C C17H27NO6 HZAGKVVIDYIRRV-OKHKXKQTSA-N CCN1C(=O)/C/2=C/3\CO[C@@]([C@H]3O)(OC)[C@H](CCCC[C@@]12[C@@H](O)C)O InChI=1S/C17H27NO6/c1-4-18-15(22)13-11-9-24-17(23-3,14(11)21)12(20)7-5-6-8-16(13,18)10(2)19/h10,12,14,19-21H,4-9H2,1-3H3/b13-11-/t10-,12-,14-,16-,17-/m0/s1 341.18 119078055 BXGC0015016 n.a C17H15NO4 LMAOXCUNCMIBNG-DYZYQPBXSA-N COc1cc2ccnc3c2c(c1O)[C@@]1(CC[C@H](C=C1)O)C3=O InChI=1S/C17H15NO4/c1-22-11-8-9-4-7-18-14-12(9)13(15(11)20)17(16(14)21)5-2-10(19)3-6-17/h2,4-5,7-8,10,19-20H,3,6H2,1H3/t10-,17+/m0/s1 297.1 BXGC0015017 .beta.-alaskene C15H24 HMKLOOMRRZKSNM-UHFFFAOYSA-N CC1=CCC2(CC1)C(C)CCC2=C(C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13H,5-6,8-10H2,1-4H3 1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-8-ene 204.19 524815 BXGC0015018 n.a C20H26O6 WDPAWIPMFRGQCE-LIVBEALHSA-N O=C1[C@H](O)c2cc(C(C)C)c(c(c2[C@@]2([C@@H]1C(C)(C)CCC2)C(=O)O)O)O InChI=1S/C20H26O6/c1-9(2)10-8-11-12(15(23)13(10)21)20(18(25)26)7-5-6-19(3,4)17(20)16(24)14(11)22/h8-9,14,17,21-23H,5-7H2,1-4H3,(H,25,26)/t14-,17+,20+/m1/s1 362.17 BXGC0015019 beta-Ionol C13H22O CNOPDZWOYFOHGN-BQYQJAHWSA-N CC(/C=C/C1=C(C)CCCC1(C)C)O InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+ (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol 194.17 5373729 BXGC0015020 greenwayodendrin-3-one C23H29NO NEPLKJAINOWIJL-JFSTXAPLSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2Cc2n1c1c(c2)cccc1)C)C InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19+,22-,23+/m0/s1 335.22 46891354 CHEMBL1083628 BXGC0015021 n.a C20H28O ISHVJVXYPLFKAL-QUCCMNQESA-N O=C1C[C@@H]2C(C)(C)CCC[C@]2(c2c1cc(cc2)C(C)C)C InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+/m1/s1 284.21 BXGC0015022 epi-Brasilenol C15H26O YAYULTVMGYOHHF-QKCSRTOESA-N CC([C@H]1CC(C)(C)[C@H](C2=C1CC[C@H]2C)O)C InChI=1S/C15H26O/c1-9(2)12-8-15(4,5)14(16)13-10(3)6-7-11(12)13/h9-10,12,14,16H,6-8H2,1-5H3/t10-,12-,14+/m1/s1 (3R,4R,7R)-3,5,5-trimethyl-7-propan-2-yl-1,2,3,4,6,7-hexahydroinden-4-ol 222.2 101324783 BXGC0015023 (2S)-6-(Gamma,Gamma-Dimethylallyl)-5,4'-Dihydroxy-3'-Methoxy-6'',6''-Dimethylpyran[2'',3'':7,8]Flavanone C26H28O6 KCZWDIXZSAGPCD-FQEVSTJZSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2O)CC=C(C)C)(C)C InChI=1S/C26H28O6/c1-14(2)6-8-16-23(29)22-19(28)13-20(15-7-9-18(27)21(12-15)30-5)31-25(22)17-10-11-26(3,4)32-24(16)17/h6-7,9-12,20,27,29H,8,13H2,1-5H3/t20-/m0/s1 (2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one 436.19 44559077 50241692 CHEMBL464609 BXGC0015024 5,8-dihydroxy-7-(4-hydroxy-5-methylcoumarin-3-yl)coumarin C19H12O7 HYSXPHSQRZJJCF-UHFFFAOYSA-N O=c1ccc2c(o1)c(O)c(cc2O)c1c(=O)oc2c(c1O)c(C)ccc2 InChI=1S/C19H12O7/c1-8-3-2-4-12-14(8)17(23)15(19(24)25-12)10-7-11(20)9-5-6-13(21)26-18(9)16(10)22/h2-7,20,22-23H,1H3 3-(5,8-dihydroxy-2-oxochromen-7-yl)-4-hydroxy-5-methylchromen-2-one 352.06 54714258 BXGC0015025 (-)-cis-Sabinol C10H16O MDFQXBNVOAKNAY-IVZWLZJFSA-N CC([C@@]12C[C@H]2C(=C)[C@@H](C1)O)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9+,10+/m0/s1 (1R,3R,5R)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 152.12 42626427 BXGC0015026 n.a C34H44O19 JMBINOWGIHWPJI-CGZHXQGNSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22-,24- 756.25 BXGC0015027 n.a C26H36O3 KIBWCMOCIQTVKZ-SFMMMLIKSA-N O=C[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@H]2CC[C@]2([C@H]1Cc1cc(O)ccc1O2)C)C)C InChI=1S/C26H36O3/c1-23(16-27)10-5-11-24(2)20(23)8-12-25(3)21(24)9-13-26(4)22(25)15-17-14-18(28)6-7-19(17)29-26/h6-7,14,16,20-22,28H,5,8-13,15H2,1-4H3/t20-,21+,22+,23-,24+,25-,26+/m1/s1 396.27 BXGC0015028 n.a C63H106O35 QYITWZRZMMUYMO-ZQSCFIHPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)[C@H](O)C[C@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16- 1422.65 BXGC0015029 decadienal C10H16O JZQKTMZYLHNFPL-UHFFFAOYSA-N CCCCCC=CC=CC=O InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3 deca-2,4-dienal 152.12 16899 BXGC0015030 pterosin A C15H20O3 BDZJLPDYMKPKGC-HNNXBMFYSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1 (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one 248.14 135017 CHEMBL3526691 BXGC0015031 Diethyl Phthalate C12H14O4 FLKPEMZONWLCSK-UHFFFAOYSA-N CCOC(=O)c1ccccc1C(=O)OCC InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 diethyl benzene-1,2-dicarboxylate 222.09 6781 CHEMBL388558 BXGC0015032 Arhimachalene C15H22 RIHWULAZACSXEV-LBPRGKRZSA-N Cc1ccc2c(c1)C(C)(C)CCC[C@@H]2C InChI=1S/C15H22/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m0/s1 (9S)-3,5,5,9-tetramethyl-6,7,8,9-tetrahydrobenzo[7]annulene 202.17 11458355 BXGC0015033 Cinnamacrin-A C17H22O4 GCPSLSJKABRHPU-WMLDXEAASA-N CC(=O)OC1=CC2=C([C@@]3([C@@H]1C(C)(C)CCC3)C)COC2=O InChI=1S/C17H22O4/c1-10(18)21-13-8-11-12(9-20-15(11)19)17(4)7-5-6-16(2,3)14(13)17/h8,14H,5-7,9H2,1-4H3/t14-,17+/m0/s1 [(5aS,9aS)-6,6,9a-trimethyl-3-oxo-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-5-yl] acetate 290.15 16109830 CHEMBL222170 BXGC0015034 n.a C20H30O5 IYCXNKJHPOTXFR-RMFBYYHKSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C(/C=C/1\CCOC1=O)O)C InChI=1S/C20H30O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h10,14-17,21-23H,1,4-9,11H2,2-3H3/b13-10+/t14?,15-,16+,17-,19+,20-/m0/s1 (3E)-3-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-hydroxyethylidene]oxolan-2-one 350.21 44575279 CHEMBL482047 BXGC0015035 n.a C24H44O4 LAWYTMOLUTUILN-UQJOBEJESA-N CC[C@@H]([C@H](C[C@@](CCC/C(=C/C[C@@H]([C@@H]1[C@@H](C)C=CCC1(C)C)O)/C)(O)C)O)O InChI=1S/C24H44O4/c1-7-19(25)21(27)16-24(6,28)15-8-10-17(2)12-13-20(26)22-18(3)11-9-14-23(22,4)5/h9,11-12,18-22,25-28H,7-8,10,13-16H2,1-6H3/b17-12+/t18-,19-,20-,21-,22-,24+/m0/s1 396.32 BXGC0015036 icarrin C33H40O15 TZJALUIVHRYQQB-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(OC3OC(CO)C(C(C3O)O)O)cc(c2c(=O)c1OC1OC(C)C(C(C1O)O)O)O InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one 676.24 5471129 BXGC0015037 n.a C18H19NO4 YEIGSYFTXGPBIB-DOPJRALCSA-N CC(=O)O[C@H]1C=C[C@@]23[C@H](C1)N(CC2)Cc1c3cc2OCOc2c1 InChI=1S/C18H19NO4/c1-11(20)23-13-2-3-18-4-5-19(17(18)7-13)9-12-6-15-16(8-14(12)18)22-10-21-15/h2-3,6,8,13,17H,4-5,7,9-10H2,1H3/t13-,17-,18+/m0/s1 313.13 BXGC0015038 Benzoylgomisin H C30H34O8 AZQOQICAWOAGEN-ZOKDDAQRSA-N COc1c(OC)cc2c(c1OC(=O)c1ccccc1)c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O InChI=1S/C30H34O8/c1-17-13-19-14-21(33-3)26(36-6)28(38-29(31)18-11-9-8-10-12-18)23(19)24-20(16-30(17,2)32)15-22(34-4)25(35-5)27(24)37-7/h8-12,14-15,17,32H,13,16H2,1-7H3/t17-,30-/m0/s1 522.23 14992069 BXGC0015039 n.a C42H52O21 NKJJMKATLZNGPP-WDMHTFTOSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)OC(=O)C)O)OC(=O)C)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H52O21/c1-16(2)7-12-22-25(59-41-31(51)30(50)28(48)26(14-43)60-41)13-23(46)27-29(49)38(35(61-36(22)27)20-8-10-21(54-6)11-9-20)63-42-33(53)39(34(17(3)56-42)57-18(4)44)62-40-32(52)37(58-19(5)45)24(47)15-55-40/h7-11,13,17,24,26,28,30-34,37,39-43,4 892.3 BXGC0015040 Methyl syringate 4-O-beta-D-glucopyranoside C16H22O10 APHZSLWUGSUBKQ-VBTGVMJWSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O10/c1-22-8-4-7(15(21)24-3)5-9(23-2)14(8)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3/t10-,11-,12+,13-,16+/m1/s1 methyl 3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 374.12 21579142 BXGC0015041 n.a C10H18O3 YBBFHZOLGNSKEP-SGIHWFKDSA-N OC[C@@]1(C)O[C@]2(C)CC[C@H]1C[C@H]2O InChI=1S/C10H18O3/c1-9-4-3-7(5-8(9)12)10(2,6-11)13-9/h7-8,11-12H,3-6H2,1-2H3/t7-,8+,9+,10+/m0/s1 186.13 130770324 BXGC0015042 Betulin deriv. C30H50O3 XTNACZMKNVUNAA-ROUWMTJPSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)CO InChI=1S/C30H50O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 458.38 473110 CHEMBL141717 BXGC0015043 beta-Methylcubebin C21H22O6 UUUXPUGZNDRYSV-MRUHUIDDSA-N CO[C@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21-/m0/s1 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole 370.14 101690800 BXGC0015044 Lauroscholtzine C20H23NO4 ZFLRVRLYWHNAEC-CQSZACIVSA-N COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@H]3N(CC2)C)O InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m1/s1 (6aR)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol 341.16 6543699 BXGC0015045 Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside C43H48O23 BXEZTCOKOLHMKY-PJUZUSDESA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)OC(=O)C=Cc4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-4 [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxy 934.27 9897848 BXGC0015046 3'-(alpha-D-Glucopyranosyloxy)-4',5,7-trihydroxyflavone C21H20O11 VNTMXJLNIJFLIF-RQXATKFSSA-N OC[C@H]1O[C@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-14-3-8(1-2-10(14)24)13-6-12(26)17-11(25)4-9(23)5-15(17)30-13/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21+/m1/s1 5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 448.1 12309351 BXGC0015047 3-Epipapyriogenin C C30H44O4 AWCDPINIVCMMLX-OQYGYVHTSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3CC(C)(C)C(=O)C[C@@]3(CC[C@@]12C)C(=O)O)C)C InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-22,31H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,27-,28+,29+,30+/m0/s1 (4aR,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-4a-carboxylic acid 468.32 16112782 BXGC0015048 n.a C30H48O5 RWNHLTKFBKYDOJ-VOQUHGCTSA-N OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22+,23-,26-,27-,28+,29+,30-/m0/s1 488.35 BXGC0015049 15alpha-Hydroxytomatidenol C27H43NO3 NDRFXTSOOBKFGG-NFXUOIEBSA-N C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@H]1O)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h5,15-16,18-24,28-30H,6-14H2,1-4H3/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1 429.32 102093833 BXGC0015050 Laurifine C19H23NO3 QTERLNHMRBRQSX-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(OC)c(cc1CCNCC2)OC InChI=1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3 313.17 442309 BXGC0015051 1-Oxaspiro[2.5]octane, 5,5-dimethyl-4-(3-methyl-1,3-butadienyl)- C14H22O HQWBEAAZOBOEBO-VOTSOKGWSA-N CC(=C)/C=C/C1C(C)(C)CCCC21OC2 InChI=1S/C14H22O/c1-11(2)6-7-12-13(3,4)8-5-9-14(12)10-15-14/h6-7,12H,1,5,8-10H2,2-4H3/b7-6+ 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane 206.17 5362888 BXGC0015052 5,7-Dihydroxy-3-methylchromone C10H8O4 AZTPTPPLNRTTGQ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)C InChI=1S/C10H8O4/c1-5-4-14-8-3-6(11)2-7(12)9(8)10(5)13/h2-4,11-12H,1H3 5,7-dihydroxy-3-methylchromen-4-one 192.04 22978769 BXGC0015053 1-methoxyficifolinol C26H30O5 WIEKYGJSRGBBTQ-UHFFFAOYSA-N COc1c2c(OCC3C2Oc2c3cc(c(c2)O)CC=C(C)C)cc(c1CC=C(C)C)O InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3 1-methoxy-2,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 422.21 44257470 BXGC0015054 Comosimine C20H22O4 FHKVPQGVMJYBPM-UHFFFAOYSA-N COC1C=CC23C4(C1)C(CCCc1c4cc4OCOc4c1)CC3O2 InChI=1S/C20H22O4/c1-21-14-5-6-20-18(24-20)8-13-4-2-3-12-7-16-17(23-11-22-16)9-15(12)19(13,20)10-14/h5-7,9,13-14,18H,2-4,8,10-11H2,1H3 326.15 5316026 BXGC0015055 Benzoylgomisin O C30H32O8 XUGSROZUUURBSW-XOWTYJCDSA-N COc1cc2[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C30H32O8/c1-16-12-19-13-22-27(37-15-36-22)28(34-5)23(19)24-20(14-21(32-3)26(33-4)29(24)35-6)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25+/m0/s1 520.21 91826818 BXGC0015056 n.a C30H46O4 YFBQOFTUFLWOHF-ZFPHZQRBSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C(=O)C1)C(=O)O)C)C InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22+,27-,28+,29+,30+/m0/s1 470.34 BXGC0015057 2beta-Methylcyclopentanone C6H10O ZIXLDMFVRPABBX-YFKPBYRVSA-N O=C1CCC[C@@H]1C InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3/t5-/m0/s1 (2S)-2-methylcyclopentan-1-one 98.07 6999932 BXGC0015058 5,7,2'-Trihydroxy-6-methoxyflavone C16H12O6 VHNWVABJHPRFGC-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1O InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-4-2-3-5-9(8)17/h2-7,17,19-20H,1H3 5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxychromen-4-one 300.06 5322076 CHEMBL495721 BXGC0015059 n.a C21H26O5 NJZFDQRQCKAWQT-HKZYLEAXSA-N COc1cc(ccc1OC)C[C@H]([C@@H]([C@H](c1ccc2c(c1)OCO2)O)C)C InChI=1S/C21H26O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14+,21-/m1/s1 358.18 BXGC0015060 (5S)-3,5alpha,6beta-Trimethyl-5,6-dihydro-2H-pyran-2-one C8H12O2 JUFFREMNRZLSLX-CAHLUQPWSA-N C[C@H]1C=C(C)C(=O)O[C@@H]1C InChI=1S/C8H12O2/c1-5-4-6(2)8(9)10-7(5)3/h4-5,7H,1-3H3/t5-,7+/m0/s1 (2R,3S)-2,3,5-trimethyl-2,3-dihydropyran-6-one 140.08 102179836 BXGC0015061 n.a C37H66O7 DAEFUOXKPZLQMM-JLWJZSOHSA-N CCCCCC[C@@H](CCC[C@@H]([C@@H]1CC[C@@H](O1)[C@H]1CC[C@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31-,32+,33+,34+,35-,36-/m1/s1 622.48 BXGC0015062 kankanoside H1 C37H48O20 YCNBRFJZBICGJG-DOYUWUDZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H48O20/c1-16-26(44)28(46)31(49)36(52-16)57-33-32(56-25(43)10-6-18-3-7-20(40)8-4-18)24(15-51-35-30(48)29(47)27(45)23(14-38)54-35)55-37(34(33)53-17(2)39)50-12-11-19-5-9-21(41)22(42)13-19/h3-10,13,16,23-24,26-38,40-42,44-49H,11-12,14-15H2,1-2H3/b [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 812.27 46228746 CHEMBL590468 BXGC0015063 3-ethenyl-3,4-dihydrodithiine 1-oxide C6H8OS2 IWDPMNNWJRZOQX-UHFFFAOYSA-N C=CC1CC=CS(=O)S1 InChI=1S/C6H8OS2/c1-2-6-4-3-5-9(7)8-6/h2-3,5-6H,1,4H2 3-ethenyl-3,4-dihydrodithiine 1-oxide 160 5315238 BXGC0015064 n.a C31H50O3 XNZIMRUZBOZIBC-QTGNGODKSA-N COC(=O)[C@@]12CC[C@@H]([C@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@@]([C@@H]1CC2)(C)CC[C@H](C3(C)C)O)C(=C)C InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24-,25+,28-,29-,30-,31+/m1/s1 470.38 BXGC0015065 n.a C24H32O7 VQWPROISONEVNZ-GIOJCLGXSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)/C=C/C1=CC(=O)OC1)C InChI=1S/C24H32O7/c1-14-8-7-9-18-22(4,11-10-17-12-19(27)29-13-17)24(6,28)21(31-16(3)26)20(23(14,18)5)30-15(2)25/h8,10-12,18,20-21,28H,7,9,13H2,1-6H3/b11-10+/t18-,20+,21+,22-,23+,24+/m1/s1 [(1R,2S,3R,4R,4aS,8aR)-2-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate 432.21 122177464 CHEMBL3577093 BXGC0015066 garcihombronane I C30H48O4 GBEVCPIJOYQRAL-HEGPDJCKSA-N C/C(=C\CC[C@H]([C@]1(C)CC[C@@]2(C1=CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)C)/C(=O)O InChI=1S/C30H48O4/c1-19(25(32)33)9-8-10-20(2)27(5)17-18-28(6)22(27)13-16-30(34)23(28)12-11-21-26(3,4)24(31)14-15-29(21,30)7/h9,13,20-21,23-24,31,34H,8,10-12,14-18H2,1-7H3,(H,32,33)/b19-9+/t20-,21+,23+,24+,27+,28-,29+,30-/m1/s1 (E,6R)-6-[(3S,5S,8S,9R,10S,14S,17S)-3,9-dihydroxy-4,4,10,14,17-pentamethyl-1,2,3,5,6,7,8,11,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid 472.36 44559183 CHEMBL470246 BXGC0015067 hirsutenol B C15H22O3 SWEMDFMQXLKKFA-CARMDJQYSA-N O=C1C=C2[C@]([C@H]1C)(C)[C@H]1[C@](C2)(O)CC([C@@H]1O)(C)C InChI=1S/C15H22O3/c1-8-10(16)5-9-6-15(18)7-13(2,3)12(17)11(15)14(8,9)4/h5,8,11-12,17-18H,6-7H2,1-4H3/t8-,11-,12+,14+,15+/m0/s1 (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one 250.16 11021310 BXGC0015068 n.a C55H92O23 YLMBQJRKOKVUCP-LQVOLHEWSA-N OC[C@H]1O[C@@H]([C@H]([C@H]1O)O)OC[C@@H]1O[C@H](O[C@]([C@@H]2CC[C@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@@]2(C)CC[C@H](C3(C)C)O[C@@H]2O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@H]2O[C@H]2O[C@@H](CO)[C@H]([C@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)C)[C@H]([C@H]([C@@ InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)38(62)31(74-49)23-71-47-43(67)37(61)29(21-57)72-47)26-12-17-54(8)35(26)27(59)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)39(63)30(75-50)22-70-25(3)58)77-48-44(68)40(64)36(60)2 1120.6 BXGC0015069 aristololactam A II C16H11NO3 ZEKAIRFOYPDZNC-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3N=C2O InChI=1S/C16H11NO3/c1-20-15-12(18)7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15/h2-7,18H,1H3,(H,17,19) 265.07 148657 CHEMBL390368 BXGC0015070 Huzhangoside D C64H104O30 PLQZZVHULIUSEV-FXDKWXKUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@H]([C@H]5O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([ InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3 1352.66 49799270 50322747 CHEMBL1171451 BXGC0015071 Hermosillol C19H20O2 RKXBXYXVNGUVCT-SNAWJCMRSA-N C/C=C/c1ccc(c(c1)C(=C)Cc1ccc(cc1)O)OC InChI=1S/C19H20O2/c1-4-5-15-8-11-19(21-3)18(13-15)14(2)12-16-6-9-17(20)10-7-16/h4-11,13,20H,2,12H2,1,3H3/b5-4+ 4-[2-[2-methoxy-5-[(E)-prop-1-enyl]phenyl]prop-2-enyl]phenol 280.15 13834124 BXGC0015072 nepetoidin A C17H14O6 FOWPKLFOIDTRMY-YXPGJMBHSA-N O=C(/C=C/c1ccc(c(c1)O)O)O/C=C\c1cc(O)cc(c1)O InChI=1S/C17H14O6/c18-13-7-12(8-14(19)10-13)5-6-23-17(22)4-2-11-1-3-15(20)16(21)9-11/h1-10,18-21H/b4-2+,6-5- [(Z)-2-(3,5-dihydroxyphenyl)ethenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 314.08 5316820 BXGC0015073 n.a C15H22O4 QJXNUAMCHIIBHU-GVUJHPQVSA-N CC(=C)[C@H]1CC[C@@]([C@H]1CC1=C(C)[C@H](OC1=O)O)(C)O InChI=1S/C15H22O4/c1-8(2)10-5-6-15(4,18)12(10)7-11-9(3)13(16)19-14(11)17/h10,12-13,16,18H,1,5-7H2,2-4H3/t10-,12+,13+,15-/m1/s1 266.15 BXGC0015074 Primulanin C46H74O17 JFAKXPCWZPQXLP-KASLOCEDSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C46H74O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-39,47,49-56H,7-19,21H 898.49 44419565 CHEMBL218412 BXGC0015075 Benzyl Cinnamate C16H14O2 NGHOLYJTSCBCGC-VAWYXSNFSA-N O=C(/C=C/c1ccccc1)OCc1ccccc1 InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+ benzyl (E)-3-phenylprop-2-enoate 238.1 5273469 CHEMBL361197 BXGC0015076 (2'R,3'R)-Epoxyangeloyldecursinol C19H20O6 VYFAOJIJWKADAF-RSXSOOJNSA-N C[C@H]1O[C@@]1(C)C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C InChI=1S/C19H20O6/c1-10-19(4,24-10)17(21)23-15-8-12-7-11-5-6-16(20)22-13(11)9-14(12)25-18(15,2)3/h5-7,9-10,15H,8H2,1-4H3/t10-,15+,19-/m1/s1 [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate 344.13 11462054 CHEMBL481656 BXGC0015077 crassirhizomoside C C31H34O16 FRCCTBPYYAMKIB-PVVPWINYSA-N CC(=O)O[C@@H]1[C@@H](OC([C@@H](C1OC(=O)C)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)c1ccc(cc1)O InChI=1S/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3/t11?,12?,21-,22-,24?,25-,27?,29-,30-,31-/m [(2S,3S,5S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate 662.18 44259028 BXGC0015078 n.a C18H18O6 MZHFFPDKHDLFKQ-RMKNXTFCSA-N COc1c(C(=O)/C=C/c2ccc(cc2)O)c(O)cc(c1OC)OC InChI=1S/C18H18O6/c1-22-15-10-14(21)16(18(24-3)17(15)23-2)13(20)9-6-11-4-7-12(19)8-5-11/h4-10,19,21H,1-3H3/b9-6+ (E)-3-(4-hydroxyphenyl)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)prop-2-en-1-one 330.11 5357334 CHEMBL2208192 BXGC0015079 n.a C19H20O6 LYUYMCWIWGASRX-CMDGGOBGSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1cccc(c1OC)OC InChI=1S/C19H20O6/c1-22-13-10-15(21)18(17(11-13)24-3)14(20)9-8-12-6-5-7-16(23-2)19(12)25-4/h5-11,21H,1-4H3/b9-8+ (E)-3-(2,3-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one 344.13 10337542 CHEMBL1254091 BXGC0015080 6,7-Dimethoxy-2-Methyl-3,4-Dihydroisoquinolin-1-One C12H15NO3 BDIZBBGNYDRCCA-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN(C2=O)C InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one 221.11 303906 50349827 CHEMBL504722 BXGC0015081 n.a C20H19NO5 ZRBGFWOXAQPDTH-FQEVSTJZSA-N COc1c(OC)ccc2c1[C@H](O)N1C(=C2)c2cc3OCOc3cc2CC1 InChI=1S/C20H19NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9,20,22H,5-6,10H2,1-2H3/t20-/m0/s1 353.13 BXGC0015082 n.a C20H24O6 CSIBMGLPBAXXSG-IYIYZYDNSA-N CO[C@@]12/C=C(/C)\C[C@@H]([C@@H]3[C@@H]([C@@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C InChI=1S/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h8-9,14-17H,1,5,7H2,2-4,6H3/b11-8-/t14-,15+,16-,17-,20+/m0/s1 360.16 BXGC0015083 n.a C26H28O4 CTWSWRSNFKNYMF-WUZNFDRSSA-N COc1cc(O)c(c2c1C=C[C@@](O2)(C)CCC=C(C)C)C(=O)/C=C/c1ccccc1 InChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-23(29-4)17-22(28)24(25(20)30-26)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3/b13-12+/t26-/m1/s1 404.2 BXGC0015084 Zizyberenalic acid C30H44O3 GUPQNHIGLNUBOG-XWZLEBTESA-N O=CC1=CC([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21+,22-,23-,24+,27+,28+,29-,30-/m0/s1 452.33 101936049 CHEMBL3962148 BXGC0015085 n.a C20H34O4 XQHSNLWCJZCSBW-ANWDPNSXSA-N OCC[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)O)O)C InChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(2)6-8-16-19(15,3)11-9-17(22)20(16,4)18(23)24/h13,15-17,21-22H,2,5-12H2,1,3-4H3,(H,23,24)/t13-,15-,16+,17+,19+,20+/m0/s1 338.25 BXGC0015086 (4,5-Dihydroxy-9,10-Dioxoanthracen-2-Yl)Methyl 4-Hydroxybenzoate C22H14O7 JNAZKJLAUIOKDJ-UHFFFAOYSA-N Oc1ccc(cc1)C(=O)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 InChI=1S/C22H14O7/c23-13-6-4-12(5-7-13)22(28)29-10-11-8-15-19(17(25)9-11)21(27)18-14(20(15)26)2-1-3-16(18)24/h1-9,23-25H,10H2 (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-hydroxybenzoate 390.07 73058259 CHEMBL3104873 BXGC0015087 n.a C39H44O8 VBGBQNWVGHQTSW-HNVQZHRISA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](CC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C InChI=1S/C39H44O8/c1-22-18-30-31(38(30,6)7)20-33(46-37(44)28-16-12-9-13-17-28)24(3)35(45-25(4)40)34-29(19-32(42)27-14-10-8-11-15-27)23(2)21-39(34,36(22)43)47-26(5)41/h8-18,23,29-31,33-35H,3,19-21H2,1-2,4-7H3/b22-18+/t23-,29-,30-,31-,33+,34+,35-,39+/m0/s1 640.3 BXGC0015088 Methyl (1S,4As,7R,7As)-1-[(2S,3R,4S,5S,6R)-6-(Acetyloxymethyl)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-4'-[(R)-Hydroxy-(4-Hydroxyphenyl)Methyl]-5'-Oxospiro[4A,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate C28H30O14 BDUPWFOFVQZENO-HRCCQKLCSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](c1ccc(cc1)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3/t15-,18-,19-,20-,21-,22+,23-,26+,27+,28-/m1/s1 methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 590.16 46881625 CHEMBL1077224 BXGC0015089 n.a C27H28O14 XZJFDPWKIXOQLU-YGYABACQSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)O)OC(=O)C InChI=1S/C27H28O14/c1-11(28)36-10-21-25(37-12(2)29)23(35)26(38-13(3)30)27(41-21)40-19-7-5-15-17(32)9-20(39-24(15)22(19)34)14-4-6-16(31)18(33)8-14/h4-8,20-21,23,25-27,31,33-35H,9-10H2,1-3H3/t20-,21+,23-,25+,26+,27+/m0/s1 576.15 BXGC0015090 n.a C40H56O4 YLUSVJDFTAATNS-NXPBQRLPSA-N O[C@@H]1C[C@@]2(C)O[C@H](C=C2C(C1)(C)C)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33+,34+ 600.42 BXGC0015091 4,5-dibromo-1H-pyrrole-2-carbonitrile C5H2Br2N2 VNVJCGBSMPWVIT-UHFFFAOYSA-N N#Cc1[nH]c(c(c1)Br)Br InChI=1S/C5H2Br2N2/c6-4-1-3(2-8)9-5(4)7/h1,9H 4,5-dibromo-1H-pyrrole-2-carbonitrile 247.86 324098 BXGC0015092 3,12-Diacetyl-8-benzoylingol C31H38O9 YFWGIVSXYIAUNL-UAPYRLHVSA-N CC(=O)O[C@@H]1[C@@H](C)C(=O)[C@]23C[C@@H]([C@@H]([C@@]3(O2)/C=C(/[C@H]([C@H]([C@H]2[C@@H]1C2(C)C)OC(=O)c1ccccc1)O)\C)OC(=O)C)C InChI=1S/C31H38O9/c1-15-13-31-27(38-19(5)33)16(2)14-30(31,40-31)26(35)17(3)24(37-18(4)32)21-22(29(21,6)7)25(23(15)34)39-28(36)20-11-9-8-10-12-20/h8-13,16-17,21-25,27,34H,14H2,1-7H3/b15-13+/t16-,17+,21-,22+,23+,24+,25-,27-,30-,31-/m0/s1 554.25 6325070 BXGC0015093 Kaempferol3-rhamninoside C33H40O19 UYVBMGULWGRDQT-KABOUGNXSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,2 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 740.22 23815364 BXGC0015094 11-Hydroxycanthin-6-one C14H8N2O2 IZNXKZBIIFOWPU-UHFFFAOYSA-N O=c1cccc2c1c1cc[nH]c3c1n2c(=O)cc3 InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H 236.06 337601 BXGC0015095 Hinokiflavone C30H18O10 DFAXUEHGJFANJA-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-22(36)13-26(29(37)30(28)40-24)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H 7-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,8-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 538.09 42607509 BXGC0015096 berkeleyacetal A C26H32O8 XNTNCSKBTFROEZ-YAVZHVFSSA-N COC(=O)[C@@]12C(=O)[C@H](C)O[C@H]3[C@@H]1[C@@](C)(C[C@@H]1[C@]2(C)CC=C2C(=C1C)CC(=O)OC2(C)C)C(=O)O3 InChI=1S/C26H32O8/c1-12-14-10-17(27)34-23(3,4)15(14)8-9-25(6)16(12)11-24(5)18-20(33-21(24)29)32-13(2)19(28)26(18,25)22(30)31-7/h8,13,16,18,20H,9-11H2,1-7H3/t13-,16-,18+,20+,24+,25-,26-/m0/s1 472.21 24179625 CHEMBL252920 BXGC0015097 Zygacine C29H45NO8 IGDRXLIXNAWBBF-JRLIYKMQSA-N C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)OC(=O)C)O)O InChI=1S/C29H45NO8/c1-14-5-8-20-26(4,34)22-16(13-30(20)12-14)17-11-27-19(28(17,35)24(33)23(22)32)7-6-18-25(27,3)10-9-21(37-15(2)31)29(18,36)38-27/h14,16-24,32-36H,5-13H2,1-4H3/t14-,16-,17-,18-,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-/m0/s1 535.31 21573746 BXGC0015098 adonixanthin C40H54O3 YECXHLPYMXGEBI-ZNQVSPAOSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1 (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one 582.41 16061189 BXGC0015099 Trimethylsilyl myristate C17H36O2Si ZRVCKPDUOGAPSZ-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)O[Si](C)(C)C InChI=1S/C17H36O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-20(2,3)4/h5-16H2,1-4H3 trimethylsilyl tetradecanoate 300.25 519592 BXGC0015100 (3R)-6,7-Dimethoxy-3-[(5R)-4-Methoxy-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-3H-2-Benzofuran-1-One C22H23NO7 AKNNEGZIBPJZJG-QZTJIDSGSA-N COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1 (3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one 413.15 31411 CHEMBL1403892 BXGC0015101 Glyceryl linolenate II C39H64O5 NSOPGAYUGBZWHL-NWUVBWGCSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)O InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+ [2-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate 612.48 5317748 BXGC0015102 n.a C39H64O15 ZQBVOZVNQXZYOU-OCGSJHLWSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@H]4[C@@H]([C@]3(C[C@@H]2O)C)C[C@H]([C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O15/c1-16-7-8-39(49-15-16)17(2)28-24(54-39)10-21-19-6-5-18-9-23(22(42)12-37(18,3)20(19)11-27(43)38(21,28)4)50-36-34(32(47)30(45)26(14-41)52-36)53-35-33(48)31(46)29(44)25(13-40)51-35/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21+,22+,23 772.42 BXGC0015103 6A-Hydroxygeniposide C17H24O11 WSGPLSDARZNMCW-FCVLBCLDSA-N OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 404.13 6325021 CHEMBL463096 BXGC0015104 cis-Muurola-4(14),5-diene C15H24 RNDFUOKDULDZPR-RFHHWMCGSA-N C=C1CCC2C(=C1)[C@@H](CC[C@@H]2C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14?/m0/s1 (1S,4S)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene 204.19 6428453 BXGC0015105 erythribyssin H C16H16O5 UVEJZNPFUVMWRY-GFCCVEGCSA-N COc1cc(O)c(cc1[C@@H]1COc2c1ccc(c2)O)OC InChI=1S/C16H16O5/c1-19-14-7-13(18)16(20-2)6-11(14)12-8-21-15-5-9(17)3-4-10(12)15/h3-7,12,17-18H,8H2,1-2H3/t12-/m1/s1 (3R)-3-(4-hydroxy-2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-ol 288.1 46210587 CHEMBL1096947 BXGC0015106 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-16-Yl] Acetate C25H36O6 IWCNCUVTGOMGKG-YOVVEKLRSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)C InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 432.25 9802865 CHEMBL374839 BXGC0015107 4'-O-Demethylbroussonin A C15H16O3 OKSKNGMIUSMMMM-UHFFFAOYSA-N Oc1ccc(cc1)CCCc1ccc(cc1O)O InChI=1S/C15H16O3/c16-13-7-4-11(5-8-13)2-1-3-12-6-9-14(17)10-15(12)18/h4-10,16-18H,1-3H2 4-[3-(4-hydroxyphenyl)propyl]benzene-1,3-diol 244.11 10900865 CHEMBL453448 BXGC0015108 Delphinidin 3-(6-p-coumaroyl)glucoside C30H26O14 DHTPVCYNNWQRMN-LHRGPQAGSA-O Oc1ccc(cc1)C=CC(=[O+]C[C@H]1O[C@@H](Oc2cc3c(oc2c2cc(O)c(c(c2)O)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 611.14 15922818 BXGC0015109 n.a C25H34O6 IYGMLBRNOYTRCU-PNOAEBLFSA-N COC([C@H]1CC[C@@]2(C[C@@H]1C(=O)[C@]1([C@@H]2/C=C/OC(=O)C=C(C)C)C=C(OC1=O)C)C)(C)C InChI=1S/C25H34O6/c1-15(2)12-20(26)30-11-9-19-24(6)10-8-18(23(4,5)29-7)17(14-24)21(27)25(19)13-16(3)31-22(25)28/h9,11-13,17-19H,8,10,14H2,1-7H3/b11-9+/t17-,18-,19+,24+,25+/m0/s1 430.24 BXGC0015110 Sandrapin C C35H44O14 GVHROXNZSLWMJQ-AXEVETQCSA-N COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]([C@H]2[C@]1(C)C(=O)[C@H]1[C@@H]([C@@]3([C@@](O2)(C1=C)[C@H](OC(=O)C)C(=O)O[C@H]3c1ccoc1)C)O)OC(=O)C(C)C InChI=1S/C35H44O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14-15,20,22-23,25-29,40H,3,13H2,1-2,4-10H3/t20-,22-,23-,25-,26-,27-,28-,29+ 688.27 101268503 BXGC0015111 n.a C17H26O2 WDZQEROINMBCOK-YESZJQIVSA-N CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](CC)O InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15-,16-,17+/m0/s1 262.19 BXGC0015112 mudanpioside E C24H30O13 VMBNWSNNKXQGBU-KTBSYUCQSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(c(c3)OC)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O13/c1-21-8-23(31)14-6-24(21,35-19-17(29)16(28)15(27)13(7-25)34-19)22(14,20(36-21)37-23)9-33-18(30)10-3-4-11(26)12(5-10)32-2/h3-5,13-17,19-20,25-29,31H,6-9H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21+,22+,23-,24+/m1/s1 526.17 21631104 BXGC0015113 4-Acetyl-4-Demethyl-Podophyllotoxin C23H22O9 FPGSRCHTAOFUND-MGNXDGSBSA-N COc1cc(cc(c1OC(=O)C)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O InChI=1S/C23H22O9/c1-10(24)32-22-17(27-2)4-11(5-18(22)28-3)19-12-6-15-16(31-9-30-15)7-13(12)21(25)14-8-29-23(26)20(14)19/h4-7,14,19-21,25H,8-9H2,1-3H3/t14-,19+,20-,21-/m0/s1 [4-[(5R,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] acetate 442.13 53359026 CHEMBL1778157 BXGC0015114 chlorodibromomethane CHBr2Cl GATVIKZLVQHOMN-UHFFFAOYSA-N ClC(Br)Br InChI=1S/CHBr2Cl/c2-1(3)4/h1H dibromo(chloro)methane 205.81 31296 CHEMBL157093 BXGC0015115 n.a C11H12N4O6S IRLXZFCUAWIZQW-UHFFFAOYSA-N CSCCC(=NNc1ccc(cc1N(=O)=O)N(=O)=O)C(=O)O InChI=1S/C11H12N4O6S/c1-22-5-4-9(11(16)17)13-12-8-3-2-7(14(18)19)6-10(8)15(20)21/h2-3,6,12H,4-5H2,1H3,(H,16,17) 328.05 BXGC0015116 Artesunate C19H28O8 FIHJKUPKCHIPAT-OQYNCAMDSA-N OC(=O)CCC(=O)OC1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16?,17-,18?,19-/m1/s1 384.18 53486426 BXGC0015117 polyvinylnaphthalene C12H10 KXYAVSFOJVUIHT-UHFFFAOYSA-N C=Cc1ccc2c(c1)cccc2 InChI=1S/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2 2-ethenylnaphthalene 154.08 13230 BXGC0015118 [5,9-Dimethyl-1-(3-phenyl-oxiran-2-yl)-deca-4,8-dienylidene]-(2-phenyl-aziridin-1-yl)-amine C28H34N2O KJXKKLULKXRYNU-SBNRGTIZSA-N C/C(=C\CCC(=NN1CC1c1ccccc1)C1OC1c1ccccc1)/CCC=C(C)C InChI=1S/C28H34N2O/c1-21(2)12-10-13-22(3)14-11-19-25(28-27(31-28)24-17-8-5-9-18-24)29-30-20-26(30)23-15-6-4-7-16-23/h4-9,12,14-18,26-28H,10-11,13,19-20H2,1-3H3/b22-14+,29-25? (4E)-5,9-dimethyl-N-(2-phenylaziridin-1-yl)-1-(3-phenyloxiran-2-yl)deca-4,8-dien-1-imine 414.27 5362950 BXGC0015119 delphinidin 3-O-glucopyranoside C21H20O12.ClH ZJWIIMLSNZOCBP-BTTVDUMLSA-N OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)[O-])O)[C@@H]([C@H]([C@@H]1O)O)O.Cl InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1 (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride 465.1 165558 BXGC0015120 n.a C26H30O8 QDQSOVCXTNDOAI-LLVKDONJSA-N CC[C@H](C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3/t11-/m1/s1 470.19 BXGC0015121 Lutein oleic acid ester C58H88O3 REMIIHDZKFPRJG-XVWNSADLSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC1C=C(C)C(C(C1)(C)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(/C=C\C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C)\C)/C)/C InChI=1S/C58H88O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h19-20,27-36,38-41,43,52-53,55,59H,12-18,21-26,37,42,44- [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate 832.67 5319112 BXGC0015122 n.a C30H52O4 HDFHEXWLEHSGFL-URAODCQDSA-N O[C@H]1[C@@H](CC[C@]1(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(O)(C)C InChI=1S/C30H52O4/c1-25(2)21-12-16-29(7)22(27(21,5)14-13-23(25)31)9-8-18-19(10-15-28(18,29)6)30(34)17-11-20(24(30)32)26(3,4)33/h18-24,31-34H,8-17H2,1-7H3/t18-,19+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 476.39 BXGC0015123 n.a C42H68O14 DQBAJFFGCXINLY-GJYLLJEWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]3[C@@]42CO[C@]2(C4)[C@H]3[C@@](C)(O)[C@@H](CO2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C42H68O14/c1-20(2)14-21-17-51-42-18-41(19-52-42)22(34(42)40(21,7)50)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,41)6)55-36-32(49)33(29(46)24(16-44)54-36)56-35-31(48)30(47)28(45)23(15-43)53-35/h14,21-36,43-50H,8-13,15-19H2,1-7H3/t21-,22+,23-,24- 796.46 BXGC0015124 Glycyrrhizic Acid C42H62O16 LPLVUJXQOOQHMX-AUCBUWBASA-N OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 6-[2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 822.4 45358013 BXGC0015125 n.a C23H24O12 XXUHDKDDHQURGH-DERWQMDGSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2OC)oc(cc3=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H24O12/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(21(32-2)22(17)33-13)34-23-20(30)19(29)18(28)16(8-24)35-23/h3-7,16,18-20,23-25,27-30H,8H2,1-2H3/t16-,18-,19+,20-,23-/m0/s1 492.13 BXGC0015126 n.a C21H24O8 CILCMMZUKXPARK-UYSIFFEZSA-N COc1c(O)cc(cc1OC)[C@@H]([C@@H]([C@@H](O)C)C)OC(=O)c1ccc2c(c1)OCO2 InChI=1S/C21H24O8/c1-11(12(2)22)19(14-7-15(23)20(26-4)18(9-14)25-3)29-21(24)13-5-6-16-17(8-13)28-10-27-16/h5-9,11-12,19,22-23H,10H2,1-4H3/t11-,12+,19-/m1/s1 404.15 BXGC0015127 Timosaponin A-I C33H54O8 ZNEIIZNXGCIAAL-GEUMLUQESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1 578.38 46173862 BXGC0015128 Mudanpioside D C24H30O12 DRTKDQCMAUJQEZ-KTBSYUCQSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)OC)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O12/c1-21-9-23(30)14-7-24(21,34-19-17(28)16(27)15(26)13(8-25)33-19)22(14,20(35-21)36-23)10-32-18(29)11-3-5-12(31-2)6-4-11/h3-6,13-17,19-20,25-28,30H,7-10H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21+,22+,23-,24+/m1/s1 510.17 21631103 CHEMBL2205287 BXGC0015129 3-methylbicyclo[2.2.2]octane C9H16 WNPVIRUJGYEGOJ-UHFFFAOYSA-N CC1CC2CCC1CC2 InChI=1S/C9H16/c1-7-6-8-2-4-9(7)5-3-8/h7-9H,2-6H2,1H3 3-methylbicyclo[2.2.2]octane 124.13 549060 BXGC0015130 n.a C22H32O6 SXSOYTHMKCYVOO-KNDSDOTKSA-N CC(=O)O[C@@H]1CC[C@](C)(O)/C=C/C[C@]2([C@H](C[C@H]3CC[C@@]1(C)OC(=O)C3=C)O2)C InChI=1S/C22H32O6/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6+/t16-,17-,18+,20-,21+,22-/m1/s1 392.22 44518136 BXGC0015131 7R-O-Methylmorroniside C18H28O11 IZODPOCIKVLNIL-ZMBMZZJNSA-N CO[C@@H]1O[C@@H](C)[C@@H]2[C@H](C1)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8+,10+,11+,12+,13+,14-,15+,17-,18-/m0/s1 methyl (1S,3R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 420.16 49862810 CHEMBL1209872 BXGC0015132 n.a C23H24O11 DUHDMAHFHFFRKH-GTLMJEFZSA-N COc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1C)O)O)O InChI=1S/C23H24O11/c1-9-17(26)19(28)22(29)34-23(9)33-21-18(27)16-12(25)7-11(24)8-15(16)32-20(21)10-4-5-13(30-2)14(6-10)31-3/h4-9,17,19,22-26,28-29H,1-3H3/t9-,17+,19-,22-,23-/m1/s1 476.13 BXGC0015133 Guamarolin C20H20O6 JSRLRXYURNHHDK-LSDHHAIUSA-N COc1ccc(cc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-23-17-4-2-13(8-16(17)21)7-15-14(10-24-20(15)22)6-12-3-5-18-19(9-12)26-11-25-18/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1 (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one 356.13 101630410 BXGC0015134 Glyasperin B C21H22O6 PDKHNRSRVURSHL-UHFFFAOYSA-N COc1cc2OCC(C(=O)c2c(c1CC=C(C)C)O)c1ccc(cc1O)O InChI=1S/C21H22O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-9,15,22-24H,6,10H2,1-3H3 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 370.14 480784 BXGC0015135 Uncarine B C21H24N2O4 JMIAZDVHNCCPDM-XJKYNJMSSA-N COC(=O)C1=CO[C@@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21-/m1/s1 methyl (1R,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 12304286 BXGC0015136 n.a C39H39O21 CJEOEBMJOGQOCL-ZXTGSXDSSA-N OC(=O)CC(=O)OC[C@@H]1O[C@H](OC2=CC(=C[C]3C2=CC(=C(O3)c2ccc(c(c2)O)O)O[C@H]2C[C@H](O)[C@@H]([C@@H](O2)COC(=O)/C=C/c2ccc(c(c2)O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H39O21/c40-18-9-25-19(26(10-18)59-39-37(53)36(52)35(51)29(60-39)15-55-32(49)13-30(46)47)11-27(38(58-25)17-3-5-21(42)23(44)8-17)56-33-12-24(45)34(50)28(57-33)14-54-31(48)6-2-16-1-4-20(41)22(43)7-16/h1-11,24,28-29,33-37,39-45,50-53H,12-15H2,(H,4 844.21 BXGC0015137 (+)-Strigone C19H20O6 HZXNZCJZYALICU-XNLQBRSGSA-N O=C1O[C@H]2[C@@H](/C/1=C\O[C@H]1C=C(C(=O)O1)C)CC1=C2C(C)(C)CCC1=O InChI=1S/C19H20O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,14,16H,4-5,7H2,1-3H3/b12-8+/t10-,14-,16+/m1/s1 (3E,3aR,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione 344.13 23256101 BXGC0015138 stypoldione C27H38O4 LLWMPGSQZXZZAE-JZFVXYNCSA-N CC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C27H38O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,29H,7-12,14H2,1-6H3/t16-,19-,20+,21-,25-,26+,27-/m0/s1 (1S,2S,4aR,4bS,7S,8aR,10aR)-7-hydroxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione 426.28 3034636 BXGC0015139 Tributyl Phosphate C12H27O4P STCOOQWBFONSKY-UHFFFAOYSA-N CCCCOP(=O)(OCCCC)OCCCC InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 tributyl phosphate 266.16 31357 CHEMBL1371096 BXGC0015140 28-Norurs-12-ene-3beta-ol C29H48O PGJJEFIRPZZQMS-CJKXXWDTSA-N C[C@@H]1CC[C@H]2[C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O InChI=1S/C29H48O/c1-18-8-9-20-12-16-28(6)21(25(20)19(18)2)10-11-23-27(5)15-14-24(30)26(3,4)22(27)13-17-29(23,28)7/h10,18-20,22-25,30H,8-9,11-17H2,1-7H3/t18-,19+,20-,22+,23-,24+,25-,27+,28-,29-/m1/s1 (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-ol 412.37 44583863 CHEMBL498255 BXGC0015141 Tamarixin C22H22O12 JXASPPWQHFOWPL-LFXZADKFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 12443210 CHEMBL3589199 BXGC0015142 Griffipavixanthone C36H28O12 KAPVRSRPLHVWCH-JNFGOLMQSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c2c(c(c1O)O)[C@@H]([C@@H]1[C@H]2C=C(C)CC1(C)C)c1cc(O)c(c2c1c(=O)c1c(o2)cc(cc1O)O)O InChI=1S/C36H28O12/c1-11-4-15-21-26(32(45)33(46)35-27(21)31(44)25-17(40)6-13(38)8-20(25)48-35)22(28(15)36(2,3)10-11)14-9-18(41)29(42)34-23(14)30(43)24-16(39)5-12(37)7-19(24)47-34/h4-9,15,22,28,37-42,45-46H,10H2,1-3H3/t15-,22-,28-/m0/s1 (8S,8aS,12aR)-1,3,6,7-tetrahydroxy-9,9,11-trimethyl-8-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)-8,8a,10,12a-tetrahydroindeno[1,2-a]xanthen-13-one 652.16 60151566 CHEMBL3314604 BXGC0015143 (s)-2-pentanol-2-O-beta-d-glucopyranoside C11H22O6 WEQWTBXHHNXSHR-OVHRRVLLSA-N CCC[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C11H22O6/c1-3-4-6(2)16-11-10(15)9(14)8(13)7(5-12)17-11/h6-15H,3-5H2,1-2H3/t6-,7+,8+,9-,10+,11+/m0/s1 250.14 129825789 BXGC0015144 dehydrosoyasaponin I C48H76O18 CROUPKILZUPLQA-ITVSDQETSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4 940.5 656760 BXGC0015145 NSC344016 C22H26O7 ZFJUGSLDZRJEKA-ZPDUJYIPSA-N CO[C@@H]1C2=C[C@H](O)[C@H](Cc3oc([C@@H]([C@@H]1OC2=O)C(=C)C)cc3C(=O)OC)C(=C)C InChI=1S/C22H26O7/c1-10(2)12-8-16-13(21(24)27-6)9-17(28-16)18(11(3)4)20-19(26-5)14(7-15(12)23)22(25)29-20/h7,9,12,15,18-20,23H,1,3,8H2,2,4-6H3/t12-,15+,18+,19-,20+/m1/s1 402.17 131885705 BXGC0015146 n.a C21H18O6 WKJCDUXJDYTMBC-WUXMJOGZSA-N O=c1ccc2c(o1)cc1c(c2OC/C=C(/C2=CC(=O)C(O2)(C)C)\C)cco1 InChI=1S/C21H18O6/c1-12(15-11-18(22)21(2,3)27-15)6-8-25-20-13-4-5-19(23)26-17(13)10-16-14(20)7-9-24-16/h4-7,9-11H,8H2,1-3H3/b12-6+ 366.11 BXGC0015147 ginsenoside Rg3 C42H72O13 RWXIFXNRCLMQCD-JBVRGBGGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydro 784.5 9918693 50317537 CHEMBL398412 BXGC0015148 mauritianin C33H40O19 WRXVPTMENPZUIZ-MOVIZTNPSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-, 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 740.22 10919701 CHEMBL3747539 BXGC0015149 Longipinocarvone C15H22O MIJOZYYZCMBCHF-UHFFFAOYSA-N O=C1CC2C3C(C1=C)C2(C)CCCC3(C)C InChI=1S/C15H22O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10,12-13H,1,5-8H2,2-4H3 218.17 535296 BXGC0015150 n.a C20H32O2 NQJDHQUUJULIEJ-KRFUXDQASA-N CC[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1 InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16H,5-6,8-13H2,1-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 (1R,4aR,4bS,7S,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 304.24 59733709 BXGC0015151 (2E,8S,9Z)-2,9,16-Heptadecatriene-4,6-diyne-8-ol C17H22O BVVCAUWTOOENBU-AGTQTVRUSA-N C=CCCCCC/C=C\[C@@H](C#CC#C/C=C/C)O InChI=1S/C17H22O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h3-4,6,14,16-18H,1,5,7,9-10,12H2,2H3/b6-4+,16-14-/t17-/m1/s1 (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyn-8-ol 242.17 101745966 BXGC0015152 n.a C20H14O7 KNTWJKOMBDNCPG-UIAACRFSSA-N O=C1CC[C@]23c4c1cccc4O[C@]1(O3)c3c(O2)ccc(c3C(=O)C[C@H]1O)O InChI=1S/C20H14O7/c21-10-6-7-19-17-9(10)2-1-3-13(17)26-20(27-19)15(24)8-12(23)16-11(22)4-5-14(25-19)18(16)20/h1-5,15,22,24H,6-8H2/t15-,19+,20-/m1/s1 366.07 BXGC0015153 taxinine NN-1 C35H44O9 NQINDQGQJLIYFL-PBRGCZQGSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)[C@@H](OC(=O)C)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)OC(=O)/C=C/c1ccccc1)O InChI=1S/C35H44O9/c1-19-26(44-28(39)15-14-24-12-10-9-11-13-24)16-17-35(8)29(19)31(40)25-18-27(41-21(3)36)20(2)30(34(25,6)7)32(42-22(4)37)33(35)43-23(5)38/h9-15,25-27,29,31-33,40H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,29-,31+,32+,33-,35+/m0/s1 608.3 9916874 CHEMBL39025 BXGC0015154 n.a C12H20O11 SYTCLBNDYMJSJC-FTEMDQGISA-N CO[C@@H]1CO[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C12H20O11/c1-20-3-2-21-11(19)9(4(3)13)23-12-7(16)5(14)6(15)8(22-12)10(17)18/h3-9,11-16,19H,2H2,1H3,(H,17,18)/t3-,4-,5-,6+,7+,8+,9+,11-,12-/m1/s1 340.1 BXGC0015155 epipachysamine A C26H46N2O VPOYXIYUORUTSW-VCJWWASDSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C)C)C)C(=O)C InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17-,19-,20-,21-,22+,23-,24-,25-,26+/m0/s1 N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide 402.36 44358266 50421624 CHEMBL136052 BXGC0015156 quadrangularin A C28H22O6 BIQMSWPBPAKGSE-PBSLAQMISA-N Oc1ccc(cc1)/C=C\1/c2cc(O)cc(c2[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)O InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9-/t26-,27+/m1/s1 (1E,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol 454.14 5318096 CHEMBL2335820 BXGC0015157 NERVILIFORDIN C C28H32O17 LSPBTBSEMHJXDA-QTWJRNDXSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)26(19(17)35)45-28-23(39)21(37)25(16(8-30)43-28)44-27-22(38)20(36)18(34)15(7-29)42-27/h2-6,15-16,18,20-23,25,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,20+,21-,22-,23-,25-,27+,28+/m1/s1 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one 640.16 44179424 CHEMBL539431 BXGC0015158 Beiwutinine C23H37NO9 QUKURLODOVRHQB-CSIVPCFASA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)O)O)O)[C@H](C[C@H]1O)OC InChI=1S/C23H37NO9/c1-24-7-20(8-31-2)10(25)5-11(32-3)22-9-6-21(29)17(26)12(9)23(30,19(28)18(21)27)13(16(22)24)14(33-4)15(20)22/h9-19,25-30H,5-8H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22+,23-/m1/s1 471.25 101552718 BXGC0015159 l-Isoequilenin C18H18O2 PDRGHUMCVRDZLQ-FUHWJXTLSA-N Oc1ccc2c(c1)ccc1c2CC[C@@]2([C@H]1CCC2=O)C InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18+/m0/s1 (13R,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one 266.13 34365085 BXGC0015160 1-[(2E,4E,6E)-7-(2-Thienyl)-2,4,6-Heptatrienoyl]Piperidine C16H19NOS IOXFTHWVGPAEOG-DEVQJBAHSA-N O=C(N1CCCCC1)/C=C/C=C/C=C/c1cccs1 InChI=1S/C16H19NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-5,8-11,14H,3,6-7,12-13H2/b2-1+,9-4+,11-5+ (2E,4E,6E)-1-piperidin-1-yl-7-thiophen-2-ylhepta-2,4,6-trien-1-one 273.12 11821786 CHEMBL2442637 BXGC0015161 mulberrofuran G C34H26O8 MJJWBJFYYRAYKU-JGSKXVKLSA-N CC1=C[C@@H]2c3c(O)cc(cc3O[C@@]3([C@@H]2[C@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34-/m1/s1 562.16 102384790 BXGC0015162 cornigerine C21H21NO6 DCYAJVOKJAFSES-UHFFFAOYSA-N COc1c2c(CCC(c3c2ccc(c(=O)c3)OC)N=C(O)C)cc2c1OCO2 InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23) 383.14 100188 BXGC0015163 Malonylginsenoside Rc C56H92O25 UOFHLCPZXZURFL-TYRBHPFPSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC(O)C3C2(C)CCC3[C@@](O[C@@H]2O[C@H](CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)2 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(8R,10R)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9 1164.59 11968724 BXGC0015164 8-Gingerol C19H30O4 BCIWKKMTBRYQJU-INIZCTEOSA-N CCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1 (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one 322.21 168114 50317426 CHEMBL1095671 BXGC0015165 2-Phenylethyl (E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoate C18H18O4 CZQNYPBIOHVQQN-CSKARUKUSA-N COc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+ 2-phenylethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 298.12 5284444 PWF 50029216 CHEMBL442022 BXGC0015166 2-[(4-hydroxyphenyl)methyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol C23H24O4 AKPZBCLMSVLMLQ-UHFFFAOYSA-N COc1cccc(c1)CCc1cc(O)c(c(c1)OC)Cc1ccc(cc1)O InChI=1S/C23H24O4/c1-26-20-5-3-4-16(12-20)6-7-18-14-22(25)21(23(15-18)27-2)13-17-8-10-19(24)11-9-17/h3-5,8-12,14-15,24-25H,6-7,13H2,1-2H3 2-[(4-hydroxyphenyl)methyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol 364.17 5318227 BXGC0015167 5,5'-oxybis(5-methylene-2-furaldehyde) C12H10O5 TZTWOBUHCLWLNK-UHFFFAOYSA-N O=Cc1ccc(o1)COCc1ccc(o1)C=O InChI=1S/C12H10O5/c13-5-9-1-3-11(16-9)7-15-8-12-4-2-10(6-14)17-12/h1-6H,7-8H2 5-[(5-formylfuran-2-yl)methoxymethyl]furan-2-carbaldehyde 234.05 12366272 BXGC0015168 Thujylalkohol C10H18O DZVXRFMREAADPP-AXTSPUMRSA-N O[C@@H]1C[C@@]2([C@H]([C@@H]1C)C2)C(C)C InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1 (1R,3R,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 154.14 12304609 BXGC0015169 n.a C30H48O2 PEPQVVOREKNGEQ-QQXHKFGQSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)CO2)C)C InChI=1S/C30H48O2/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-20-25(3,4)23(31)10-11-26(20,5)21(27)9-13-30(28,32-19-29)22(29)18-24/h9,13,20-23,31H,8,10-12,14-19H2,1-7H3/t20-,21+,22+,23-,26-,27+,28-,29+,30-/m0/s1 440.37 44559119 CHEMBL518211 BXGC0015170 Sequirin C C17H18O5 UWWISKPOVFKUES-SITIDLGXSA-N OC[C@H]([C@H](c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O)O InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1 4-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol 302.12 12315463 CHEMBL1689216 BXGC0015171 Vittariflavone C24H26O12 WUGQOOGVLXPINR-BKSKZGTRSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O12/c1-31-16-4-10(5-17(32-2)23(16)33-3)14-8-13(27)19-12(26)6-11(7-15(19)35-14)34-24-22(30)21(29)20(28)18(9-25)36-24/h4-8,18,20-22,24-26,28-30H,9H2,1-3H3/t18-,20-,21+,22-,24-/m1/s1 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 506.14 11670649 BXGC0015172 Taraxafolide C21H28O10 FWVFDSSONHZOLQ-PJYHGTLHSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C3[C@@H]([C@@H]4[C@@H]2[C@@](C)(O)C(=O)O4)C(=CC3=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O10/c1-7-4-9(23)12-8(2)5-10(14-18(13(7)12)31-20(27)21(14,3)28)29-19-17(26)16(25)15(24)11(6-22)30-19/h4,10-11,13-19,22,24-26,28H,5-6H2,1-3H3/t10-,11-,13+,14-,15-,16+,17-,18-,19-,21-/m1/s1 (3R,3aR,4R,9aS,9bR)-3-hydroxy-3,6,9-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione 440.17 102351055 BXGC0015173 Bakkenolide X C17H24O5 JEVVAMLQVWGXGO-CYBHKFSRSA-N CC(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](O)[C@]1(C2)C(=O)OCC1=C)C)C InChI=1S/C17H24O5/c1-9-5-6-12(22-11(3)18)13-14(19)17(8-16(9,13)4)10(2)7-21-15(17)20/h9,12-14,19H,2,5-8H2,1,3-4H3/t9-,12-,13+,14+,16+,17+/m0/s1 [(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate 308.16 10733601 BXGC0015174 6,8-Di-C-methylkaempferol 7-methyl ether C18H16O6 IVIKRCXZMDDEDN-UHFFFAOYSA-N COc1c(C)c2oc(c3ccc(cc3)O)c(c(=O)c2c(c1C)O)O InChI=1S/C18H16O6/c1-8-13(20)12-14(21)15(22)18(10-4-6-11(19)7-5-10)24-17(12)9(2)16(8)23-3/h4-7,19-20,22H,1-3H3 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one 328.09 44259569 CHEMBL3604314 BXGC0015175 n.a C24H28O12 WTCMEJJWMIBEMX-FSXUINATSA-N CC(=O)O[C@H]1[C@]2(O)OC[C@@]34[C@H]2[C@]2(C)[C@@H](C[C@H]4OC(=O)[C@@H]([C@]3([C@@]31CO3)O)OC(=O)C)C(=CC(=O)[C@H]2O)C InChI=1S/C24H28O12/c1-9-5-13(27)15(28)20(4)12(9)6-14-21-7-33-23(30,18(20)21)19(35-11(3)26)22(8-32-22)24(21,31)16(17(29)36-14)34-10(2)25/h5,12,14-16,18-19,28,30-31H,6-8H2,1-4H3/t12-,14+,15+,16-,18+,19+,20+,21+,22-,23+,24-/m0/s1 508.16 BXGC0015176 n.a C48H78O17 QDUNASUIHMLOJM-CCYNUOFISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@H]5[C@@]6(C)CC[C@H](C5(C)C)O)[C@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H 926.52 BXGC0015177 n.a C56H64O31 OVYXILCWQDWEEQ-BKYKJRQFSA-N COc1cc2c(cc1O)[C@@H]1[C@@](C2=O)(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)Oc2c1c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc InChI=1S/C56H64O31/c1-15-36(62)40(66)44(70)51(79-15)77-13-29-38(64)42(68)46(72)53(81-29)83-50-34-31-23(60)8-18(57)9-27(31)84-55(50,17-5-6-21(58)25(7-17)75-3)85-28-12-24(61)32-35-19-10-22(59)26(76-4)11-20(19)49(74)56(35,86-48(32)33(28)34)87-54-47(73)43(69) 1232.34 BXGC0015178 n.a C17H24O3 DXXGHDAWCPTRPU-XJNFMUPTSA-N O=C1CC[C@H]2C(=C1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C17H24O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h10,13-14H,3-9H2,1-2H3,(H,19,20)/t13-,14-,16+,17+/m0/s1 276.17 38351209 BXGC0015179 Thalmidine C38H42N2O6 UUURWWVPMHAACP-KYJUHHDHSA-N COc1c(OC)cc2c3c1Oc1cc4CCN([C@H](c4cc1OC)Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 622.3 100230 BXGC0015180 n.a C15H24O LCXFGBNEANUFOH-DZGCQCFKSA-N C=C[C@](C[C@@H]1CC(=CCC1=C(C)C)C)(O)C InChI=1S/C15H24O/c1-6-15(5,16)10-13-9-12(4)7-8-14(13)11(2)3/h6-7,13,16H,1,8-10H2,2-5H3/t13-,15+/m0/s1 220.18 BXGC0015181 n.a C19H28O8 FWGYSXFXRHTSJT-JKEBHUFOSA-N O=C(C(C)C)O[C@H]1C[C@@](C)(O)[C@@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@]([C@H]([C@H]3O2)O)(C)O InChI=1S/C19H28O8/c1-7(2)15(21)25-9-6-17(4,23)19-12(11-10(9)8(3)16(22)26-11)18(5,24)13(20)14(19)27-19/h7-14,20,23-24H,6H2,1-5H3/t8-,9-,10+,11-,12-,13-,14+,17+,18-,19-/m0/s1 384.18 BXGC0015182 n.a C19H22O4 HEGKIUDHOSDXSK-APWZRJJASA-N O=C1[C@H]2c3c(C=C1C(O)(C)C)ccc(c3C(=O)CC[C@]2(C)O)C InChI=1S/C19H22O4/c1-10-5-6-11-9-12(18(2,3)22)17(21)16-15(11)14(10)13(20)7-8-19(16,4)23/h5-6,9,16,22-23H,7-8H2,1-4H3/t16-,19+/m1/s1 314.15 BXGC0015183 (3E,7E)-2alpha,10beta-Diacetoxy-5alpha,13alpha,20-trihydroxy-3,8-secotaxa-3,7,11-trien-9-one C24H34O8 HHYWWQLZKXSUFQ-JDWSNWMQSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](O)C(=C(C2(C)C)[C@H](C(=O)/C(=C/C[C@@H]1O)/C)OC(=O)C)C InChI=1S/C24H34O8/c1-12-7-8-18(28)16(11-25)9-20(31-14(3)26)17-10-19(29)13(2)21(24(17,5)6)23(22(12)30)32-15(4)27/h7,9,17-20,23,25,28-29H,8,10-11H2,1-6H3/b12-7+,16-9+/t17-,18-,19-,20-,23+/m0/s1 [(1R,2S,3E,5S,7E,10R,13S)-10-acetyloxy-5,13-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate 450.23 6325067 BXGC0015184 Fluorocarpamine-N-oxide C20H22N2O4 IARXKEXPNHDQQC-KGVSQERTSA-N COC(=O)C1C2CC3C4(N1c1ccccc1C4=O)CCN3(=O)C/C/2=C\C InChI=1S/C20H22N2O4/c1-3-12-11-22(25)9-8-20-16(22)10-14(12)17(19(24)26-2)21(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3+ 354.16 6442964 BXGC0015185 n.a C26H34O8 REKMANOBFAZROQ-KJVOSPOCSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1C(=O)[C@@H](O)[C@]1([C@]2(O)CC[C@@H]1C1=COCC=C1)C)OC(=O)C InChI=1S/C26H34O8/c1-15(28)34-17-5-8-24(14-27)20-19(6-9-25(24,31)12-17)26(32)10-7-18(16-4-3-11-33-13-16)23(26,2)22(30)21(20)29/h3-4,13-14,17-20,22,30-32H,5-12H2,1-2H3/t17-,18+,19+,20+,22+,23-,24-,25-,26-/m0/s1 474.23 BXGC0015186 Laxiflorin Q C18H24O6 XLWLLHXGWCWQSW-BUFZCUASSA-N O=C1[C@@H]2C[C@@H](CC[C@H]2[C@]23[C@H]([C@@H]1O)C(C)(C)[C@H](OC2)CC3=O)C(=O)O InChI=1S/C18H24O6/c1-17(2)12-6-11(19)18(7-24-12)10-4-3-8(16(22)23)5-9(10)13(20)14(21)15(17)18/h8-10,12,14-15,21H,3-7H2,1-2H3,(H,22,23)/t8-,9-,10-,12-,14-,15-,18-/m1/s1 336.16 60154785 CHEMBL2088264 BXGC0015187 calamistrin B C39H70O7 FPQIHOHGIGXPEO-AZSLXLSQSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H](OC(=O)C)C[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C39H70O7/c1-4-5-6-7-8-9-14-17-20-23-26-35(42)36-27-28-37(46-36)38(45-32(3)40)30-34(41)25-22-19-16-13-11-10-12-15-18-21-24-33-29-31(2)44-39(33)43/h29,31,34-38,41-42H,4-28,30H2,1-3H3/t31-,34+,35-,36+,37+,38+/m0/s1 [(1R,3R)-3-hydroxy-1-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl] acetate 650.51 10416831 CHEMBL504679 BXGC0015188 6-O-glucopyranosyl-1-O-hexanoylglucopyranose C18H32O12 HSEIACQHFYAWOA-NDYKIFPOSA-N CCCCCC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H32O12/c1-2-3-4-5-10(20)30-18-16(26)14(24)12(22)9(29-18)7-27-17-15(25)13(23)11(21)8(6-19)28-17/h8-9,11-19,21-26H,2-7H2,1H3/t8-,9-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] hexanoate 440.19 10741757 CHEMBL387909 BXGC0015189 Hythiemoside A C28H46O9 ITRHSIFUIWDEGO-CHUAXZJFSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CCC2=C[C@@](CC[C@@H]32)(C)[C@H](COC(=O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H46O9/c1-15(30)35-14-20(31)27(4)10-8-17-16(12-27)6-7-19-26(2,3)21(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20+,21-,22-,23+,24-,25+,27+,28+/m1/s1 [(2R)-2-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate 526.31 44607102 BXGC0015190 cycleaneonine C38H42N2O6 BPJPWJSSKSLGNM-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1OCc1ccc(cc1)CC1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(OC)c(c2)OC)O)C InChI=1S/C38H42N2O6/c1-39-16-14-26-20-31(42-3)36-35(41)33(26)29(39)18-24-10-12-28(13-11-24)46-38-34-27(21-32(43-4)37(38)44-5)15-17-40(2)30(34)19-23-6-8-25(9-7-23)22-45-36/h6-13,20-21,29-30,41H,14-19,22H2,1-5H3 622.3 159552 BXGC0015191 cleomiscosin A C20H18O8 OCBGWPJNUZMLCA-NVXWUHKLSA-N OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1 InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1 (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 386.1 442510 CHEMBL510091 BXGC0015192 n.a C31H41NO11 MOHYERMMHWPATD-UNIRMNJVSA-N CN(CCc1ccc(cc1)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](COC(=O)/C=C\c2ccccc2)[C@@H]([C@H]([C@H]1O)O)O)C InChI=1S/C31H41NO11/c1-18-29(26(36)28(38)30(40-18)41-21-12-9-20(10-13-21)15-16-32(2)3)43-31-27(37)25(35)24(34)22(42-31)17-39-23(33)14-11-19-7-5-4-6-8-19/h4-14,18,22,24-31,34-38H,15-17H2,1-3H3/b14-11-/t18-,22+,24-,25+,26-,27+,28+,29-,30+,31+/m0/s1 603.27 BXGC0015193 Methyl leptol B C16H22O4 XLKJBEGLMREUSD-UHFFFAOYSA-N COC(c1c(OC)cc2c(c1OC)C=CC(O2)(C)C)C InChI=1S/C16H22O4/c1-10(17-4)14-13(18-5)9-12-11(15(14)19-6)7-8-16(2,3)20-12/h7-10H,1-6H3 5,7-dimethoxy-6-(1-methoxyethyl)-2,2-dimethylchromene 278.15 5319700 BXGC0015194 dihydrophaseic acid C15H22O5 XIVFQYWMMJWUCD-VSTJRZLJSA-N OC(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](C2)O)/C InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1 (2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid 282.15 11988272 CHEMBL3594246 BXGC0015195 cinnamic alcohol C9H10O OOCCDEMITAIZTP-LJSJBYNUSA-N C([2H])(/C=C/c1ccccc1)(O)[2H] InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+/i8D2 (E)-1,1-dideuterio-3-phenylprop-2-en-1-ol 134.07 10534709 BXGC0015196 n.a C23H38N2 UBWOPONWVXRTKE-GXNUUXKMSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]24[C@@H]3CC[C@@H]4[C@H](N(C2)C)C)C1)C InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17+,18-,19-,20-,21-,22+,23+/m1/s1 342.3 BXGC0015197 Ergocalciferols C28H44O MECHNRXZTMCUDQ-UIDIZDHFSA-N O[C@H]1CCC(=C)/C(=C/C=C/2\CCC[C@]3(C2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27?,28+/m0/s1 (1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 86280331 BXGC0015198 n.a C40H56O3 FJWGLEVADWWUFR-FVZGWFJDSA-N O=CC(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)CC[C@H]1C(=C[C@@H](CC1(C)C)O)C InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,28,35-36,38,42-43H,21,23-24,26-27H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19 584.42 BXGC0015199 saprionide C16H14O4 NPFRPFNPGBIXNT-UHFFFAOYSA-N O=C1OC(=O)c2c3c1c(O)c(cc3ccc2C)C(C)C InChI=1S/C16H14O4/c1-7(2)10-6-9-5-4-8(3)11-12(9)13(14(10)17)16(19)20-15(11)18/h4-7,17H,1-3H3 270.09 10890934 CHEMBL454587 BXGC0015200 4,2',4',alpha-Tetrahydroxydihydrochalcone C15H14O5 SLKHLLNCFGPWAZ-CQSZACIVSA-N Oc1ccc(cc1)C[C@H](C(=O)c1ccc(cc1O)O)O InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)7-14(19)15(20)12-6-5-11(17)8-13(12)18/h1-6,8,14,16-19H,7H2/t14-/m1/s1 (2R)-1-(2,4-dihydroxyphenyl)-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one 274.08 14632193 CHEMBL2397762 BXGC0015201 n.a C15H19NO3 JNYXIBXBHMJEBQ-XBFWRGBKSA-N C[C@@H](C[C@H](C(=O)O)C)/C=C/C(=O)c1ccc(cc1)N InChI=1S/C15H19NO3/c1-10(9-11(2)15(18)19)3-8-14(17)12-4-6-13(16)7-5-12/h3-8,10-11H,9,16H2,1-2H3,(H,18,19)/b8-3+/t10-,11-/m1/s1 261.14 BXGC0015202 octadecadienoic acid C18H32O2 ADHNUPOJJCKWRT-JLXBFWJWSA-N CCCCCCCCCCCCC/C=C/C=C/C(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+ (2E,4E)-octadeca-2,4-dienoic acid 280.24 5312457 BXGC0015203 n.a C40H30O24 FGPADURWDAOPIH-HNJRSMSDSA-N O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COc2cc3c(=O)oc4c5c3c(c2O)oc(=O)c5cc(c4O)O)[C@H]([C@@H]([C@H]1O)O)O)C)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O InChI=1S/C40H30O24/c1-7-30(27(49)29(51)39(57-7)58-15-5-11-20-18-9(36(53)63-34(20)25(15)47)3-13(42)22(44)32(18)61-38(11)55)64-40-28(50)26(48)23(45)16(59-40)6-56-14-4-10-19-17-8(35(52)62-33(19)24(14)46)2-12(41)21(43)31(17)60-37(10)54/h2-5,7,16,23,26-30,39-5 894.11 BXGC0015204 5,8-dimethoxymaculine C15H13NO6 COJPQYSBAPMFIW-UHFFFAOYSA-N COc1c2OCOc2c(c2c1nc1occc1c2OC)OC InChI=1S/C15H13NO6/c1-17-10-7-4-5-20-15(7)16-9-8(10)11(18-2)13-14(12(9)19-3)22-6-21-13/h4-5H,6H2,1-3H3 303.07 11779731 CHEMBL451206 BXGC0015205 Ranunculin C11H16O8 TYWXNGXVSZRXNA-JDHOSICESA-N OC[C@H]1O[C@@H](OCC2C=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5?,6-,8-,9+,10-,11-/m1/s1 2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one 276.08 9903683 BXGC0015206 5-Acetyl-2-methoxybenzaldehyde C10H10O3 WGQVKYPDHREEJU-UHFFFAOYSA-N O=Cc1cc(ccc1OC)C(=O)C InChI=1S/C10H10O3/c1-7(12)8-3-4-10(13-2)9(5-8)6-11/h3-6H,1-2H3 5-acetyl-2-methoxybenzaldehyde 178.06 288758 BXGC0015207 magnoflorine C20H23NO4 YLRXAIKMLINXQY-ZDUSSCGKSA-O COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1,11-diol 342.17 73337 CHEMBL235428 BXGC0015208 Getiacaulein C15H12O6 WYOSCUWDVFHQFY-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3 2,8-dihydroxy-1,6-dimethoxyxanthen-9-one 288.06 5281634 174835 CHEMBL467590 BXGC0015209 sandrapin E C35H42O14 QGHREOOLOVVJJM-BASQVZCZSA-N COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H](C2[C@@]1(C)C(=O)[C@H]1C(=C)[C@@]3(O2)[C@H](OC(=O)C)C(=O)O[C@H]([C@@]3([C@H]1O)C)c1ccoc1)OC(=O)C(=C)C InChI=1S/C35H42O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14,20,22-23,25-29,40H,1,3,13H2,2,4-10H3/t20-,22+,23-,25-,26-,27-,28?,29+,33 686.26 101273498 BXGC0015210 2-HYDROXYANTHRAQUINONE C14H8O3 GCDBEYOJCZLKMC-UHFFFAOYSA-N Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H 2-hydroxyanthracene-9,10-dione 224.05 11796 50025601 CHEMBL446963 BXGC0015211 n.a C31H44O4 LYJJIJGEUCVKQD-WCGUESEVSA-N C/C(=C\CC/C(=C/Cc1cc(OC(=O)C)cc(c1OC(=O)C)C)/C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C31H44O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-21-30(34-27(7)32)20-26(6)31(29)35-28(8)33/h12,14,16,18,20-21H,9-11,13,15,17,19H2,1-8H3/b23-14+,24-16+,25-18+ 480.32 BXGC0015212 n.a C37H42O8 QALPNMQDVCOSMJ-MIGWVEHJSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1O[C@](C)(CC=C(C)C)C=C2)O)C InChI=1S/C37H42O8/c1-19(2)9-10-24-30-23(13-15-35(8,43-30)14-11-20(3)4)28(38)27-29(39)25-17-22-18-26-34(6,7)45-36(32(22)40,16-12-21(5)33(41)42)37(25,26)44-31(24)27/h9,11-13,15,17,22,26,38H,10,14,16,18H2,1-8H3,(H,41,42)/b21-12-/t22-,26+,35-,36+,37-/m1/s1 614.29 BXGC0015213 n.a C41H26O26 UDYKDZHZAKSYCO-KWUYSQDCSA-N O=C1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]2[C@@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 934.07 BXGC0015214 n.a C48H82O18 IWNFWOFLZPZAEZ-DMPXQCLMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-43-39(60)36(57)33(54)27(64-43)20-61-41-37(58)34(55)31(52)22(3)62-41)23-12-15-47(8)30(23)24(50)17-29-45(6)18-25(51)40(44(4,5)28(45)13-16-46(29,47)7)65-42-38(59)35(56)32(53)26(19-49)63-42/h11,22-43,49-60H,10,12-20 946.55 BXGC0015215 n.a C38H38O16 OHHXJWHRQGZQJM-CMDKCIDSSA-N CC(=O)OC[C@]12Oc3c(ccc(c3C(=O)C2=C(C[C@@H]([C@@H]1OC(=O)C)C)O)O)c1ccc(c2c1O[C@@]1(COC(=O)C)[C@@H](OC(=O)C)[C@@H](C)CC(=C1C2=O)O)O InChI=1S/C38H38O16/c1-15-11-25(45)29-31(47)27-23(43)9-7-21(33(27)53-37(29,13-49-17(3)39)35(15)51-19(5)41)22-8-10-24(44)28-32(48)30-26(46)12-16(2)36(52-20(6)42)38(30,54-34(22)28)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/ 750.22 BXGC0015216 Foliamenthin C26H36O12 BGEODRYTLBLROB-WVKCPNKLSA-N OC/C=C(\CC/C=C(/C(=O)OC1OC(=O)C2=COC(C(C2C1)C=C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\C)/C InChI=1S/C26H36O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,7-8,12,15-16,18-22,25-31H,1,5-6,9-11H2,2-3H3/b13-8-,14-7+/t15?,16?,18-,19?,20-,21+,22-,25?,26+/m1/s1 [5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate 540.22 5317365 BXGC0015217 2-Methyl-1-tridecene C14H28 VNBHQOHLCULRDN-UHFFFAOYSA-N CCCCCCCCCCCC(=C)C InChI=1S/C14H28/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h2,4-13H2,1,3H3 2-methyltridec-1-ene 196.22 140334 BXGC0015218 alpha-toxicarol C23H22O7 JLTNCZQNGBLBGO-MOPGFXCFSA-N COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1 410.14 442826 CHEMBL508992 BXGC0015219 Wilforonide C13H16O3 OCLUXIQGSXDQNA-UHFFFAOYSA-N O=C1CCC2C(C1)(C)CCC1=C2COC1=O InChI=1S/C13H16O3/c1-13-5-4-9-10(7-16-12(9)15)11(13)3-2-8(14)6-13/h11H,2-7H2,1H3 5a-methyl-4,5,6,8,9,9a-hexahydro-1H-benzo[e][2]benzofuran-3,7-dione 220.11 5315314 BXGC0015220 petasitenine C19H27NO7 CZQLULNMKQAIQL-ACAGNQJTSA-N CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5- (11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione 381.18 5358779 CHEMBL1992587 BXGC0015221 n.a C36H36O15 UYIWWMWDQWLQHT-PGQKKIPJSA-N OC[C@]12Oc3c(ccc(c3C(=O)C2=C(C[C@@H]([C@@H]1OC(=O)C)C)O)O)c1ccc(c2c1O[C@@]1(COC(=O)C)[C@@H](OC(=O)C)[C@@H](C)CC(=C1C2=O)O)O InChI=1S/C36H36O15/c1-14-10-23(43)27-29(45)25-21(41)8-6-19(31(25)50-35(27,12-37)33(14)48-17(4)39)20-7-9-22(42)26-30(46)28-24(44)11-15(2)34(49-18(5)40)36(28,51-32(20)26)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m0/s1 708.21 BXGC0015222 Genistin C21H20O10 ZCOLJUOHXJRHDI-NWRWZVFGSA-N OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20+,21+/m0/s1 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 71317062 BXGC0015223 n.a C29H28O8 NFRDYSZXZIJZQR-UHFFFAOYSA-N COc1c(O)cc2c(c1C(C)C)C(=O)C(=C(C2=O)c1c(C)c(O)c2=C(C(C)C)C(=O)C(=O)C=c2c1O)C InChI=1S/C29H28O8/c1-10(2)18-22-14(8-16(30)28(18)36)26(34)20(12(5)24(22)32)21-13(6)25(33)23-15(27(21)35)9-17(31)29(37-7)19(23)11(3)4/h8-11,31-32,34H,1-7H3 2-(1,4-dihydroxy-3-methyl-6,7-dioxo-5-propan-2-ylnaphthalen-2-yl)-7-hydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,4-dione 504.18 BXGC0015224 Methyl 4,8-decadienoate C11H18O2 ZYNYTTXGMNCKDP-DYWGDJMRSA-N C/C=C/CC/C=C/CCC(=O)OC InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3+,8-7+ methyl (4E,8E)-deca-4,8-dienoate 182.13 6428540 BXGC0015225 3,6-di-o-galloyl-d-glucose C20H20O14 LRSHPKZSGRNHIX-MAECAPAWSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)17(16(28)20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16-,17+,20-/m1/s1 [(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 484.09 44421782 CHEMBL224536 BXGC0015226 n.a C24H36O6 LCCGCXCFZHBCJT-TUAHSIHMSA-N CCCCC[C@@H]([C@@H]([C@H](/C=C/C#CC#C[C@H](C=C)O)OC)OCCCCC(=O)OC)O InChI=1S/C24H36O6/c1-5-7-10-16-21(26)24(30-19-14-13-18-23(27)29-4)22(28-3)17-12-9-8-11-15-20(25)6-2/h6,12,17,20-22,24-26H,2,5,7,10,13-14,16,18-19H2,1,3-4H3/b17-12+/t20-,21-,22-,24-/m0/s1 420.25 BXGC0015227 n.a C18H26O9 SGVIOKXMBPTKTD-LSUNSJSKSA-N OC[C@H]1O[C@H](OC/C=C/c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H26O9/c1-23-11-7-10(8-12(24-2)17(11)25-3)5-4-6-26-18-16(22)15(21)14(20)13(9-19)27-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18+/m1/s1 386.16 BXGC0015228 n.a C42H32O9 OCYSKJMKPXUCTA-KNBYKECDSA-N Oc1ccc(cc1)[C@@H]1c2c(O)c3c(cc2[C@@H]2[C@H]1c1cc(O)cc(c1[C@H]2c1ccc(cc1)O)O)O[C@@H]([C@H]3c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-36-29(16-28(48)17-31(36)49)37-34(20-3-9-24(44)10-4-20)39-30(38(33)37)18-32-40(41(39)50)35(22-13-26(46)15-27(47)14-22)42(51-32)21-5-11-25(45)12-6-21/h1-18,33-35,37-38,42-50H/t33-,34+,35+,37+,38+,42-/m1/s1 680.2 122184222 CHEMBL3600413 BXGC0015229 D-Citrulline C6H13N3O3 RHGKLRLOHDJJDR-SCSAIBSYSA-N OC(=N)NCCC[C@H](C(=O)O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1 (2R)-2-azaniumyl-5-(carbamoylamino)pentanoate 175.1 637599 BXGC0015230 Gambiriin B2 C30H26O11 HLOYODWMNGTCGH-JVGXHWGJSA-N Oc1cc(O)c(c(c1)O)C[C@@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c1O[C@H]([C@H](Cc1c(c2)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29-/m0/s1 2-[[(2S,3S,8S,9R)-2,9-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-8-yl]methyl]benzene-1,3,5-triol 562.15 16203171 BXGC0015231 DAURICHROMENE A C22H30O3 WZLRGCNVNAHRNP-HKXAYFEUSA-N C/C(=C\CC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)/CCC(C(=C)C)O InChI=1S/C22H30O3/c1-15(2)19(23)9-8-16(3)7-6-11-22(5)12-10-18-20(24)13-17(4)14-21(18)25-22/h7,10,12-14,19,23-24H,1,6,8-9,11H2,2-5H3/b16-7+/t19?,22-/m1/s1 (2R)-2-[(3E)-7-hydroxy-4,8-dimethylnona-3,8-dienyl]-2,7-dimethylchromen-5-ol 342.22 10043035 CHEMBL487206 BXGC0015232 laurentixanthone B C17H16O7 UCQGYGZMFYUAGY-UHFFFAOYSA-N COc1c(OC)c2oc3cccc(c3c(=O)c2c(c1OC)OC)O InChI=1S/C17H16O7/c1-20-13-11-12(19)10-8(18)6-5-7-9(10)24-14(11)16(22-3)17(23-4)15(13)21-2/h5-7,18H,1-4H3 8-hydroxy-1,2,3,4-tetramethoxyxanthen-9-one 332.09 16081684 BXGC0015233 n.a C17H24O5 JKIKMDJRHDXNEW-FKFQURJGSA-N C[C@H](C[C@@H](C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C)O InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9-10,14-16,18H,3,6-8H2,1-2,4H3/t9-,10+,14+,15-,16-/m0/s1 308.16 BXGC0015234 n.a C34H54O8 VFBXOXMDEZSTGF-GFABKKOPSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@@H]1C(=O)C)C(=O)O)(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC)O InChI=1S/C34H54O8/c1-9-21(37)16-27(38)42-22-17-25-33(7)15-12-23-31(5,10-2)13-11-14-32(23,6)24(33)18-26(41-20(4)36)34(25,8)29(30(39)40)28(22)19(3)35/h21-26,28-29,37H,9-18H2,1-8H3,(H,39,40)/t21-,22+,23-,24+,25-,26-,28+,29+,31-,32-,33+,34+/m0/s1 590.38 BXGC0015235 n.a C29H42O4 XKVBAMSBWAVUFF-YZAHESNCSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@]2([C@H]1Cc1c(O2)c(C)cc(c1)O)C)C)C InChI=1S/C29H42O4/c1-17-14-20(31)15-19-16-23-28(6)11-8-21-26(3,4)24(32-18(2)30)10-12-27(21,5)22(28)9-13-29(23,7)33-25(17)19/h14-15,21-24,31H,8-13,16H2,1-7H3/t21-,22-,23-,24-,27-,28+,29-/m0/s1 454.31 BXGC0015236 (6R)-6-[(5R)-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-6H-Furo[3,4-G][1,3]Benzodioxol-8-One C20H17NO6 IYGYMKDQCDOMRE-QZTJIDSGSA-N CN1CCc2c([C@@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1 (6R)-6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one 367.11 120698 CHEMBL1437488 BXGC0015237 Rossicasin F C37H50O21 IARYPFMPULQNLA-XSZXOMTASA-N CCOC(c1ccc(c(c1)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C37H50O21/c1-3-51-24(17-6-8-19(41)21(43)11-17)14-52-35-31(50)34(33(23(13-39)55-35)56-25(44)9-5-16-4-7-18(40)20(42)10-16)58-36-30(49)28(47)32(15(2)53-36)57-37-29(48)27(46)26(45)22(12-38)54-37/h4-11,15,22-24,26-43,45-50H,3,12-14H2,1-2H3/b9-5+/t15-, [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop- 830.28 11506072 BXGC0015238 (E)-1,7-Bis(4-Hydroxyphenyl)Hept-6-En-3-One C19H20O3 PDFRZPRYDQDKCQ-HNQUOIGGSA-N O=C(CCc1ccc(cc1)O)CC/C=C/c1ccc(cc1)O InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,21-22H,2,4,7,10H2/b3-1+ (E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one 296.14 49831652 CHEMBL1270155 BXGC0015239 6483-15-4 C15H22N2O AAGFPTSOPGCENQ-BHPKHCPMSA-N O=C1C=CC[C@H]2N1C[C@H]1CCCN3[C@@H]1[C@@H]2CCC3 InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12-,13-,15+/m1/s1 246.17 21763818 CHEMBL380909 BXGC0015240 Vismin C25H28O4 YMNIXNKCFMKXSJ-UHFFFAOYSA-N CC(=CCC1(CC=C(C)C)C(=CC(=O)c2c1cc1cc(C)cc(c1c2O)O)O)C InChI=1S/C25H28O4/c1-14(2)6-8-25(9-7-15(3)4)18-12-17-10-16(5)11-19(26)22(17)24(29)23(18)20(27)13-21(25)28/h6-7,10-13,26,28-29H,8-9H2,1-5H3 392.2 CHEMBL467416 BXGC0015241 ixerochinoside C37H40O13 HMUFZGUGGDDWBV-ITNUQCNVSA-N O=C(Cc1ccc(cc1)O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC3=C)OC(=O)Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H40O13/c1-17-12-26(47-29(41)14-21-6-10-23(39)11-7-21)31-19(3)36(45)50-35(31)30-18(2)25(15-24(17)30)48-37-34(44)33(43)32(42)27(49-37)16-46-28(40)13-20-4-8-22(38)9-5-20/h4-11,24-27,30-35,37-39,42-44H,1-3,12-16H2/t24-,25-,26+,27+,30-,31+,32+,33-, [(2R,3S,4S,5R,6R)-6-[[(3aR,4R,6aR,8S,9aR,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate 692.25 11158258 CHEMBL455771 BXGC0015242 2,6-dimethoxy-1,4-benzoqui none C24H28N4O4S2 DCJPNTNENANUPC-UHFFFAOYSA-N COC1=C(c2cnc(s2)N2CCCCC2)C(=O)C(=C(C1=O)c1cnc(s1)N1CCCCC1)OC InChI=1S/C24H28N4O4S2/c1-31-21-17(15-13-25-23(33-15)27-9-5-3-6-10-27)20(30)22(32-2)18(19(21)29)16-14-26-24(34-16)28-11-7-4-8-12-28/h13-14H,3-12H2,1-2H3 2,5-dimethoxy-3,6-bis(2-piperidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione 500.16 406189 BXGC0015243 n.a C36H50O18 RNORYGZHCHYTFY-UBSMTXPLSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C[C@@H](C(OC(=O)C)(C)C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H50O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h10,13-14,16,18-19,22-29,31,37,41-45H,8-9,11-12H2,1-7H3/t13-,14- 770.3 BXGC0015244 Methyl dihydronortanshinonate C20H20O5 QRDSRFIUTJVJAD-IEOXRBHFSA-N COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OCC2C InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3/t10?,20-/m0/s1 methyl (6S)-1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylate 340.13 101493018 BXGC0015245 n.a C18H19NO6 CYAVXEPWXHEXAF-CYBMUJFWSA-N COc1c2C[C@@H](Oc2nc2c1ccc1c2OCO1)C(OC(=O)C)(C)C InChI=1S/C18H19NO6/c1-9(20)25-18(2,3)13-7-11-15(21-4)10-5-6-12-16(23-8-22-12)14(10)19-17(11)24-13/h5-6,13H,7-8H2,1-4H3/t13-/m1/s1 345.12 BXGC0015246 Benzoylisogomisin O C30H32O8 DKIOHPQGBJCENG-IAUYEHMKSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@@H](C2OC(=O)c2ccccc2)C)C)cc(c(c1OC)OC)OC InChI=1S/C30H32O8/c1-16-12-19-13-21(32-3)26(33-4)28(34-5)23(19)24-20(14-22-27(29(24)35-6)37-15-36-22)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25?/m0/s1 520.21 10006896 BXGC0015247 isoline C20H29NO7 IYLGZMTXKJYONK-OZZRQTCFSA-N CC[C@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20+/m1/s1 395.19 21596585 BXGC0015248 Glyyunnansapogenin B C31H48O5 YQHCFCAPVCHMAL-UHFFFAOYSA-N OCC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CC(=C)C1(C2CC(C(C1)O)(C)C(=O)O)C)C)C InChI=1S/C31H48O5/c1-18-14-31(7)19(20-15-28(4,25(35)36)24(34)16-27(18,20)3)8-9-22-26(2)12-11-23(33)29(5,17-32)21(26)10-13-30(22,31)6/h8,20-24,32-34H,1,9-17H2,2-7H3,(H,35,36) 3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-methylidene-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 500.35 5317772 BXGC0015249 n.a C58H96O27 SYSUVSWAEOKAPR-UAUVKVIMSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@ InChI=1S/C58H96O27/c1-22(21-75-51-44(70)41(67)37(63)32(18-59)79-51)10-15-58(74-7)23(2)35-31(85-58)17-30-28-9-8-26-16-27(11-13-56(26,5)29(28)12-14-57(30,35)6)78-55-50(84-52-45(71)40(66)36(62)24(3)76-52)49(39(65)34(20-61)81-55)83-53-47(73)43(69)48(25(4)77-5 1224.61 BXGC0015250 2-Nonen-1-ol C9H18O NSSALFVIQPAIQK-UHFFFAOYSA-N CCCCCCC=CCO InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3 non-2-en-1-ol 142.14 61896 BXGC0015251 n.a C44H58N2O18 LQIRTDPVBLPFPL-HMCPGHOPSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@@H]([C@@H]2C=C)CCN2CCc3c([C@H]2C[C@@H]2[C@H](C=C)[C@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[nH]c2c3cccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H58N2O18/c1-5-20-22(26(39(55)57-3)18-59-41(20)63-43-37(53)35(51)33(49)30(16-47)61-43)11-13-46-14-12-24-23-9-7-8-10-28(23)45-32(24)29(46)15-25-21(6-2)42(60-19-27(25)40(56)58-4)64-44-38(54)36(52)34(50)31(17-48)62-44/h5-10,18-22,25,29-31,33-38,41 902.37 BXGC0015252 4,4'-Biisofraxidin C22H18O10 SRXDLJDZODAADY-UHFFFAOYSA-N COc1cc2c(cc(=O)oc2c(c1O)OC)c1cc(=O)oc2c1cc(OC)c(c2OC)O InChI=1S/C22H18O10/c1-27-13-5-11-9(7-15(23)31-19(11)21(29-3)17(13)25)10-8-16(24)32-20-12(10)6-14(28-2)18(26)22(20)30-4/h5-8,25-26H,1-4H3 7-hydroxy-4-(7-hydroxy-6,8-dimethoxy-2-oxochromen-4-yl)-6,8-dimethoxychromen-2-one 442.09 11259276 BXGC0015253 1-[3-[(2R)-2,3-dihydroxy-3-methyl-butyl]-1H-indol-5-yl]-3-methyl-but-2-en-1-one C18H23NO3 DJXMVWXPGNIAEZ-QGZVFWFLSA-N CC(=CC(=O)c1ccc2c(c1)c(c[nH]2)C[C@H](C(O)(C)C)O)C InChI=1S/C18H23NO3/c1-11(2)7-16(20)12-5-6-15-14(8-12)13(10-19-15)9-17(21)18(3,4)22/h5-8,10,17,19,21-22H,9H2,1-4H3/t17-/m1/s1 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one 301.17 10040533 BXGC0015254 (25alpha)-3beta-[2-O-(alpha-L-Rhamnopyranosyl)-beta-D-glucopyranosyloxy]spirost-5-en-27-ol C39H62O13 HPDZYSWVGJDTQF-SFYWSABLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)CO)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O13/c1-18-28-26(52-39(18)12-7-20(15-40)17-47-39)14-25-23-6-5-21-13-22(8-10-37(21,3)24(23)9-11-38(25,28)4)49-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)19(2)48-35/h5,18-20,22-36,40-46H,6-17H2,1-4H3/t18-,19-,20-,22-,23+,24-,25-, 738.42 101588132 BXGC0015255 gibberellin A1 C19H24O6 JLJLRLWOEMWYQK-MCDMURCVSA-N OC(=O)[C@H]1[C@H]2C3([C@H]4C51CC(=C)[C@@](C5)(O)CC4)CC[C@@H]([C@]2(C)C(=O)O3)O InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17?,18-,19?/m1/s1 348.16 193311 BXGC0015256 n.a C14H20O4 ROVPHHLNVRMBKA-IUPBHXKESA-N COC(=O)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)[C@@H]1O)C InChI=1S/C14H20O4/c1-8-10(15)5-7-14(2)6-4-9(13(17)18-3)12(16)11(8)14/h9,12,16H,4-7H2,1-3H3/t9-,12-,14+/m1/s1 252.14 BXGC0015257 n.a C12H24N4O7 DLFIWFDONDYZKI-BSPPWYPYSA-N NC(=N)NCCC[C@H](C(=O)O)NC[C@@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H24N4O7/c13-11(14)15-3-1-2-6(10(20)21)16-5-12(22)9(19)8(18)7(17)4-23-12/h6-9,16-19,22H,1-5H2,(H,20,21)(H4,13,14,15)/t6-,7-,8-,9+,12-/m1/s1 336.16 BXGC0015258 trans-pinane C10H18 XOKSLPVRUOBDEW-YIZRAAEISA-N C[C@H]1CC[C@@H]2C[C@@H]1C2(C)C InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1 (1R,4S,5S)-4,6,6-trimethylbicyclo[3.1.1]heptane 138.14 91015300 BXGC0015259 n.a C17H23NO9S DHXNDDNJEXEDPM-HWFUTELASA-N OC[C@H]1O[C@@H](OCC2=CC(=O)C3=C(C2(C)C)S[C@H](C(=N3)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H23NO9S/c1-17(2)6(3-7(20)9-13(17)28-15(25)14(24)18-9)5-26-16-12(23)11(22)10(21)8(4-19)27-16/h3,8,10-12,15-16,19,21-23,25H,4-5H2,1-2H3,(H,18,24)/t8-,10-,11+,12-,15-,16-/m1/s1 417.11 BXGC0015260 Hanultarin C30H34O9 YXLRFCDMMBITIW-ZDRWSHPDSA-N OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O InChI=1S/C30H34O9/c1-36-27-14-19(4-8-24(27)32)7-11-30(35)39-18-23(13-21-6-10-26(34)29(16-21)38-3)22(17-31)12-20-5-9-25(33)28(15-20)37-2/h4-11,14-16,22-23,31-34H,12-13,17-18H2,1-3H3/b11-7+/t22-,23-/m0/s1 [(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 538.22 25147697 CHEMBL479034 BXGC0015261 Dichrostachine A C36H42O9 DUHUEQDHHJOBJV-AOIUAGPTSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)C)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C36H42O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-16,21-24,29,37-40H,2,6,8-10,13-14,17H2,1,3-5H3/t21-,22+,23-,24-,29-,34-,35+,36-/ (4aR,8R,8aS)-8-[[(1R,3S,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione 618.28 44557088 CHEMBL1077840 BXGC0015262 Canusesnol G C15H26O3 NNTOBXLJHWUJOK-RKHBJWJHSA-N OCC([C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](CC2)O)(O)C InChI=1S/C15H26O3/c1-10-13(17)7-6-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h4,10,12-13,16-18H,5-9H2,1-3H3/t10-,12-,13-,14-,15?/m1/s1 2-[(2R,7R,8S,8aR)-7-hydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol 254.19 11425333 BXGC0015263 Norstaminol B C39H46O14 DSEMPJSEBYXTKS-HFUSNMKISA-N CC(=O)O[C@@H]1CO[C@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)C)[C@H](C([C@@H]3C[C@H]([C@@]1(O2)O)OC(=O)C)(C)C)O)C InChI=1S/C39H46O14/c1-20(40)48-25-19-47-38(7)28(25)29(51-34(44)23-14-10-8-11-15-23)31-37(6)26(18-27(49-21(2)41)39(31,46)53-38)36(4,5)32(43)30(50-22(3)42)33(37)52-35(45)24-16-12-9-13-17-24/h8-17,25-33,43,46H,18-19H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,3 738.29 101180848 BXGC0015264 n.a C37H50O18 SIGXVQKHJRGSMJ-OTZAXCGASA-N OC[C@H]1O[C@@H](OC2=C[C@@H](C)[C@H]3[C@@](C2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(OC(=O)C)(C)C)\CC)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H50O18/c1-8-16(34(4,5)55-15(3)39)10-21(40)54-26-28-36-13-50-37(28,33(48)49-7)30(46)25(44)27(36)35(6)17(11-20(36)53-31(26)47)14(2)9-18(29(35)45)51-32-24(43)23(42)22(41)19(12-38)52-32/h9-10,14,17,19-20,22-28,30,32,38,41-44,46H,8,11-13H2,1-7H3/b1 782.3 BXGC0015265 n.a C40H75NO9 HOMYIYLRRDTKAA-YZOPITLBSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32-,33+, 713.54 BXGC0015266 2,4-Dihydroxy-5-methoxybenzophenone C14H12O4 QFTQNXHKVZBJIU-UHFFFAOYSA-N COc1cc(c(cc1O)O)C(=O)c1ccccc1 InChI=1S/C14H12O4/c1-18-13-7-10(11(15)8-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3 (2,4-dihydroxy-5-methoxyphenyl)-phenylmethanone 244.07 85777815 BXGC0015267 n.a C20H24O4 MJWGWXGEAHRWOV-UHFFFAOYSA-N COc1c(OCC=C(CCC=C(C)C)C)ccc2c1oc(=O)cc2 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h6,8-12H,5,7,13H2,1-4H3 7-(3,7-dimethylocta-2,6-dienoxy)-8-methoxychromen-2-one 328.17 233381 BXGC0015268 Shogasulfonic acid C C19H22O8S IMDXRLLSWYZMEN-UHFFFAOYSA-N O=C(CC(S(=O)(=O)O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O InChI=1S/C19H22O8S/c20-14(5-1-12-3-7-16(21)18(23)9-12)11-15(28(25,26)27)6-2-13-4-8-17(22)19(24)10-13/h3-4,7-10,15,21-24H,1-2,5-6,11H2,(H,25,26,27) 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid 410.1 101232217 BXGC0015269 n.a C47H78O18 UILDYBOCDHOXTJ-NRLASKGDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O18/c1-42(2)13-14-47(21-51)23(15-42)22-7-8-28-43(3)11-10-30(44(4,20-50)27(43)9-12-45(28,5)46(22,6)16-29(47)52)64-41-38(65-40-37(59)35(57)32(54)25(18-49)62-40)33(55)26(19-60-41)63-39-36(58)34(56)31(53)24(17-48)61-39/h7,23-41,48-59H,8-21H2,1- 930.52 BXGC0015270 n.a C14H18O3 RKOQCMNXJZJWBU-NTYHUXEWSA-N C/C=C/C#CC#C[C@H]([C@H](/C=C/CCCO)O)O InChI=1S/C14H18O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11,13-17H,6,9,12H2,1H3/b3-2+,11-8+/t13-,14+/m1/s1 234.13 BXGC0015271 4',6,7-trimethoxyisoflavone C18H16O5 YHXIOAVHEXKZCQ-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)OC)OC InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-15-9-17(22-3)16(21-2)8-13(15)18(14)19/h4-10H,1-3H3 6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one 312.1 688655 CHEMBL12673 BXGC0015272 Marchantin J C29H26O7 OTBAZAYHHTYKFG-UHFFFAOYSA-N COC1Cc2cccc(c2)Oc2c(CCc3ccc(Oc4cc1cc(O)c4O)cc3)ccc(c2O)O InChI=1S/C29H26O7/c1-34-25-14-18-3-2-4-22(13-18)36-29-19(9-12-23(30)28(29)33)8-5-17-6-10-21(11-7-17)35-26-16-20(25)15-24(31)27(26)32/h2-4,6-7,9-13,15-16,25,30-33H,5,8,14H2,1H3 486.17 5319277 BXGC0015273 erythribyssin F C25H26O6 JMORUTGUQMSNPM-UHFFFAOYSA-N CC(=CCc1cc(c(cc1O)O)c1oc2c(c1C(=O)O)ccc(c2CC=C(C)C)O)C InChI=1S/C25H26O6/c1-13(2)5-7-15-11-18(21(28)12-20(15)27)24-22(25(29)30)17-9-10-19(26)16(23(17)31-24)8-6-14(3)4/h5-6,9-12,26-28H,7-8H2,1-4H3,(H,29,30) 2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carboxylic acid 422.17 46210586 CHEMBL1095261 BXGC0015274 N-methylproline C6H11NO2 CWLQUGTUXBXTLF-YFKPBYRVSA-N CN1CCC[C@H]1C(=O)O InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 (2S)-1-methylpyrrolidin-1-ium-2-carboxylate 129.08 643474 3BY BXGC0015275 Diethyl sulfide C4H10S LJSQFQKUNVCTIA-WNWXXORZSA-N CCSC(C([2H])([2H])[2H])([2H])[2H] InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3/i1D3,3D2 1,1,1,2,2-pentadeuterio-2-ethylsulfanylethane 90.05 143783 BXGC0015276 2-(3-Hydroxy-4-methoxyphenyl)-4-oxo-5-hydroxy-4H-1-benzopyran-7-yl 2-O-(2-O-(beta-D-glucopyranosyl)-6-O-acetyl-beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C42H54O26 BHUVDLGITGTMAI-KOZHEFPZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc(O)c5c(c4)oc(cc5=O)c4ccc(c(c4)O)OC)O[C@@H]([C@H]([C@@H]3O)O)CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@@H]([C@H]([C@@H]2O)O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H54O26/c1-13-27(48)31(52)35(56)39(61-13)60-12-25-30(51)33(54)37(41(65-25)62-16-7-18(46)26-19(47)9-21(63-22(26)8-16)15-4-5-20(58-3)17(45)6-15)68-42-38(34(55)29(50)24(66-42)11-59-14(2)44)67-40-36(57)32(53)28(49)23(10-43)64-40/h4-9,13,23-25,27-43 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr 974.29 71717056 CHEMBL2336743 BXGC0015277 Isoeruboside B C51H84O24 ZQEKBPUAGJKEQO-RTBHSVIDSA-N OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2)[C@H](O)CC2C3CC[C@]3(C2CC2C3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(1 1080.54 10328784 BXGC0015278 azadirachtin B C35H44O16 FTNJWQUOZFUQQJ-UZTPERQESA-N C/C=C(/C(=O)O[C@@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,2 720.26 16126804 CHEMBL2288846 BXGC0015279 n.a C35H60O6 NPJICTMALKLTFW-HFDRRDQVSA-N CC[C@H](C(C)C)CC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24+,25-,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+/m1/s1 576.44 BXGC0015280 3Beta,22Beta-Dihydroxyolean-12-En-29-Oic Acid C30H48O4 JTBGJQZJEYVBJZ-FVRJYRSZSA-N O[C@@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,26-,27+,28-,29+,30+/m0/s1 (2S,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 472.36 21603566 50242239 CHEMBL513961 BXGC0015281 13,15-Dideoxyaconitine C34H47NO9 YYJZWLOTQILZLS-XEPVSIGGSA-N COC[C@@]12CN(CC)C3C4(C2C(OC)C3[C@@]2(C3C4CC(C3OC(=O)c3ccccc3)[C@H](C2)OC)OC(=O)C)C(CC1O)OC InChI=1S/C34H47NO9/c1-7-35-16-32(17-39-3)23(37)14-24(41-5)34-21-13-20-22(40-4)15-33(44-18(2)36,26(30(34)35)28(42-6)29(32)34)25(21)27(20)43-31(38)19-11-9-8-10-12-19/h8-12,20-30,37H,7,13-17H2,1-6H3/t20?,21?,22-,23?,24?,25?,26?,27?,28?,29?,30?,32-,33+,34?/m0 613.33 5316668 BXGC0015282 Rubranol C19H24O5 KCWHZHZEQUHBCW-OAHLLOKOSA-N O[C@@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(c(c1)O)O InChI=1S/C19H24O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,15,20-24H,1-5,8H2/t15-/m1/s1 4-[(5R)-7-(3,4-dihydroxyphenyl)-5-hydroxyheptyl]benzene-1,2-diol 332.16 10088141 CHEMBL464363 BXGC0015283 pseudaconitine C25H41NO8 WZGCQIYOKDLWMF-IEGLVABNSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H](C2)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23+,24-,25+/m1/s1 483.28 100917666 BXGC0015284 2,3-dihydro-3beta-O-sulfate withaferin A C28H40O10S DVTZXBWRHRFDEE-WQWZRYHASA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C[C@@H]([C@@H]3O)OS(=O)(=O)O)O2)C InChI=1S/C28H40O10S/c1-13-9-20(36-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(37-23)24(31)21(38-39(33,34)35)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31H,5-12H2,1-4H3,(H,33,34,35)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1 568.23 44581669 CHEMBL469945 BXGC0015285 trilobatin C21H24O10 GSTCPEBQYSOEHV-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one 436.14 6451798 50256748 CHEMBL514177 BXGC0015286 n.a C10H16O TYDDWHVJHGIJCW-SNVBAGLBSA-N C=CC(=CC[C@H](C(=C)C)O)C InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3/t10-/m1/s1 152.12 BXGC0015287 n.a C53H90O21 XJWAAYKMTSFPQJ-UMNKZLHBSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]3[C@@]2(C)CC[C@H]3[C@](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H90O21/c1-24(2)10-9-16-53(66,23-68-46-41(64)39(62)36(59)29(20-54)70-46)27-13-18-51(7)26(27)11-12-32-50(6)17-15-33(49(4,5)31(50)14-19-52(32,51)8)72-48-44(74-47-42(65)38(61)34(57)25(3)69-47)43(37(60)30(21-55)71-48)73-45-40(63)35(58)28(56)22-67-4 1062.6 BXGC0015288 mesotartaric acid C4H6O6 FEWJPZIEWOKRBE-XIXRPRMCSA-N O[C@H]([C@@H](C(=O)O)O)C(=O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+ (2R,3S)-2,3-dihydroxybutanedioic acid 150.02 447315 SRT 50427212 CHEMBL225983 BXGC0015289 n.a C58H98O26 KVMXBSSOCCPAOR-DMKPBYKFSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(81-52)22-76-49-45(72)40(67)31(23-77-49)80-50-44(71)36(63)27(62)21-75-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(43(70)38(65)29(20-60)79-53)83-5 1210.63 BXGC0015290 n.a C44H64O24 SEBIKDIMAPSUBY-OQHQQNNESA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO[C@H]4O[C@@H](CO)[C@@H]([C@H]([C@@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1 976.38 BXGC0015291 Hyphenrone C C32H44O5 AEVDRGYEHJFKLT-UXSGCWECSA-N O=CC1=C(C(C)C)[C@H]2[C@@](C1)(C)[C@@H](CC=C(C)C)C[C@@]1(C(=O)[C@@](C2=O)(CC=C(C)C)OC1=O)CC=C(C)C InChI=1S/C32H44O5/c1-19(2)10-11-24-17-31(14-12-20(3)4)28(35)32(37-29(31)36,15-13-21(5)6)27(34)26-25(22(7)8)23(18-33)16-30(24,26)9/h10,12-13,18,22,24,26H,11,14-17H2,1-9H3/t24-,26+,30+,31+,32-/m0/s1 508.32 102129928 CHEMBL3581582 BXGC0015292 3-ethyl-2-hydroxy-2-cyclopenten-1-one C7H10O2 JHWFWLUAUPZUCP-UHFFFAOYSA-N CCC1=C(O)C(=O)CC1 InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3 3-ethyl-2-hydroxycyclopent-2-en-1-one 126.07 62752 BXGC0015293 n.a C36H34O17 NPDDKBBDDWFVKH-CZNDPXEESA-N COc1cc(cc(c1OC(=O)C)OC)C(=O)O[C@@H]1Cc2c(OC(=O)C)cc(cc2O[C@@H]1c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C36H34O17/c1-16(37)46-24-13-26(47-17(2)38)25-15-32(53-36(43)23-11-28(44-7)34(50-20(5)41)29(12-23)45-8)33(52-27(25)14-24)22-9-30(48-18(3)39)35(51-21(6)42)31(10-22)49-19(4)40/h9-14,32-33H,15H2,1-8H3/t32-,33-/m1/s1 738.18 BXGC0015294 2,3-DIMETHYL-2-PENTENE C7H14 WFHALSLYRWWUGH-UHFFFAOYSA-N CCC(=C(C)C)C InChI=1S/C7H14/c1-5-7(4)6(2)3/h5H2,1-4H3 2,3-dimethylpent-2-ene 98.11 25403 BXGC0015295 Manglieside D C26H34O11 REANNYKUXJMZAD-JZSZQNKASA-N OC/C=C/c1cc(OC)c(c(c1)C(Cc1cc(O)cc(c1)OC)CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H34O11/c1-34-18-8-15(7-17(30)11-18)6-16(12-28)19-9-14(4-3-5-27)10-20(35-2)25(19)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-4,7-11,16,21-24,26-33H,5-6,12-13H2,1-2H3/b4-3+/t16?,21-,22-,23+,24-,26+/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[1-hydroxy-3-(3-hydroxy-5-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 102473624 BXGC0015296 Korsine C27H43NO3 FDIPAIOIWFYCSP-XXUILJQXSA-N O[C@H]1CC[C@]2([C@@H](C1)CCC1=C2C(O)C2C1CCC1[C@H]2CN2C[C@H](C)CC(C2[C@@H]1C)O)C InChI=1S/C27H43NO3/c1-14-10-22(30)25-15(2)18-6-7-19-20-5-4-16-11-17(29)8-9-27(16,3)24(20)26(31)23(19)21(18)13-28(25)12-14/h14-19,21-23,25-26,29-31H,4-13H2,1-3H3/t14-,15-,16-,17+,18?,19?,21-,22?,23?,25?,26?,27+/m1/s1 429.32 5318843 BXGC0015297 Dechlorodeploicin C16H11Cl3O5 LSRZUHYIVQJJRO-UHFFFAOYSA-N COc1c(Cl)c2OC(=O)c3c(Oc2c(c1Cl)C)cc(c(c3C)Cl)O InChI=1S/C16H11Cl3O5/c1-5-9-8(4-7(20)10(5)17)23-13-6(2)11(18)14(22-3)12(19)15(13)24-16(9)21/h4,20H,1-3H3 2,4,8-trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one 387.97 46879135 CHEMBL1079485 BXGC0015298 (2R)-2beta-[(R)-1-Bromopropyl]-5beta,7alpha-dichloro-8alpha-[(2E)-2-pentene-4-ynyl]oxocane-4alpha-ol acetate C17H23BrCl2O3 CGQNAFNBYGFLTH-SJMQMOBESA-N C#C/C=C/C[C@@H]1O[C@H](C[C@@H]([C@H](C[C@@H]1Cl)Cl)OC(=O)C)[C@@H](CC)Br InChI=1S/C17H23BrCl2O3/c1-4-6-7-8-15-13(19)9-14(20)17(22-11(3)21)10-16(23-15)12(18)5-2/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6+/t12-,13+,14+,15+,16-,17+/m1/s1 [(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(E)-pent-2-en-4-ynyl]oxocan-4-yl] acetate 424.02 636623 BXGC0015299 n.a C16H18Br3ClO2 GDHGBLCXHRSFRM-DKHWYZDHSA-N BrC=C=C[C@@H]1/C=C/[C@H](Cl)CC2=C(C[C@@H]([C@]([C@@H](O1)C)(C)O2)Br)Br InChI=1S/C16H18Br3ClO2/c1-10-16(2)15(19)9-13(18)14(22-16)8-11(20)5-6-12(21-10)4-3-7-17/h4-7,10-12,15H,8-9H2,1-2H3/b6-5+/t3-,10+,11+,12-,15+,16-/m1/s1 513.85 BXGC0015300 3,3',5-trihydroxy-2'-methoxybibenzyl C15H16O4 FNNQAZPVTHKZOI-UHFFFAOYSA-N COc1c(cccc1O)CCc1cc(O)cc(c1)O InChI=1S/C15H16O4/c1-19-15-11(3-2-4-14(15)18)6-5-10-7-12(16)9-13(17)8-10/h2-4,7-9,16-18H,5-6H2,1H3 5-[2-(3-hydroxy-2-methoxyphenyl)ethyl]benzene-1,3-diol 260.1 44156958 246486 CHEMBL474811 BXGC0015301 Demethylwedelolactone-7-glucoside C21H18O12 HKFFFIWYFPSUML-GUFUGUNKSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(=O)c2c3oc3c2cc(c(c3)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O12/c22-5-13-16(26)17(27)18(28)21(33-13)30-6-1-10(25)15-12(2-6)32-20(29)14-7-3-8(23)9(24)4-11(7)31-19(14)15/h1-4,13,16-18,21-28H,5H2/t13-,16-,17+,18-,21-/m1/s1 1,8,9-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one 462.08 6325048 BXGC0015302 n.a C47H76O17 NXJMINIPVKJRHD-KFYUWAKTSA-N OC[C@@H]1O[C@H](OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4O[C@@H](C)[C@@H]([C@H]([C@@H]4O)O)O)O)O)[C@H]3CC(CC2)(C)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H76O17/c1-22-30(51)33(54)35(56)38(60-22)63-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,17-15-45(23,46)6)41(58)64-39-36(57)34(55)32(53)26(19-48)61-39/h8,22,24-40,48-57H,9-21H2,1- 912.51 BXGC0015303 Pogostol C15H26O VYOZKWKETGHHDW-RYPNDVFKSA-N C[C@@H]1CC[C@@H]2[C@@H]1C[C@@H](CC[C@]2(C)O)C(=C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h11-14,16H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15+/m1/s1 (1R,3aR,4S,7R,8aR)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol 222.2 11241546 BXGC0015304 rotundifuran C22H34O4 QKHCQFQIJKXMOE-UGFIEOPBSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCc1cocc1 InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19+,21+,22-/m1/s1 [(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate 362.25 9841926 CHEMBL2391697 BXGC0015305 yucalexin P-17 C20H30O3 OKNGHMJLXXXEEZ-UMYDBDEDSA-N C=C[C@]1(C)C=C2CC[C@H]3[C@@]([C@@H]2C[C@@H]1O)(C)CC(=O)[C@H](C3(C)C)O InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16+,17-,19-,20+/m1/s1 (2S,4aS,4bR,6S,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one 318.22 44448241 CHEMBL256567 BXGC0015306 n.a C20H20O12 BHSFXHMEMNALHW-RGCXKDKSSA-N Oc1ccc(cc1)C(=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H20O12/c21-10-3-1-8(2-4-10)19(29)32-20-17(27)16(26)15(25)13(31-20)7-30-18(28)9-5-11(22)14(24)12(23)6-9/h1-6,13,15-17,20-27H,7H2/t13-,15-,16+,17-,20+/m1/s1 452.1 BXGC0015307 n.a C32H48O5 STUHTMZZIAHJOI-DRBOTFBFSA-N CC(=O)O[C@H]1CC2=C([C@]3([C@@]1(C)[C@H](CC3)[C@@H](CC/C=C(\C(=O)O)/C)C)C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)22-14-17-31(7)23-12-13-25-29(4,5)26(34)15-16-30(25,6)24(23)18-27(32(22,31)8)37-21(3)33/h11,19,22,25,27H,9-10,12-18H2,1-8H3,(H,35,36)/b20-11-/t19-,22-,25+,27+,30-,31+,32+/m1/s1 512.35 BXGC0015308 n.a C47H72O19 KKNUBUWZXRGNFT-VWZNELNQSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C47H72O19/c1-21-41(64-36-17-31(55-7)43(23(3)60-36)66-45-40(52)39(51)38(50)32(18-48)63-45)29(49)15-34(58-21)65-42-22(2)59-35(16-30(42)54-6)61-26-12-13-46(4)25(14-26)9-10-27-28(46)11-8-24-19-56-47(5)37(24)33(20-57-47)62-44(27)53/h9,19,21-23,26-43,4 940.47 BXGC0015309 solafuranone C15H20O2 QKYZHMPSCAJJNT-GFCCVEGCSA-N O=C1C[C@H](C(O1)(C)C)Cc1c(C)cccc1C InChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3/t12-/m1/s1 (4R)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one 232.15 11107208 BXGC0015310 Methyl kushenol C C26H28O7 KNDDWJXDRIODRW-UHFFFAOYSA-N COc1cc(O)c(c2c1c(=O)c(c(o2)c1ccc(cc1O)O)O)CC(C(=C)C)CC=C(C)C InChI=1S/C26H28O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,27-29,31H,3,7,10H2,1-2,4-5H3 2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromen-4-one 452.18 5319696 BXGC0015311 n.a C10H13N5O3 AZVYLZYXTPBVOS-SCSAIBSYSA-N CC[C@H](c1nc2c(O)nc(=N)[nH]c2n(c1=O)C)O InChI=1S/C10H13N5O3/c1-3-4(16)5-9(18)15(2)7-6(12-5)8(17)14-10(11)13-7/h4,16H,3H2,1-2H3,(H3,11,13,14,17)/t4-/m1/s1 251.1 BXGC0015312 2-(Hydroxyacetyl)-5-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]benzene-1,3-diol C18H24O5 HRBQGYXWJRGACU-NTUHNPAUSA-N OCC(=O)c1c(O)cc(cc1O)OC/C=C(/CCC=C(C)C)\C InChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-14-9-15(20)18(16(21)10-14)17(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3/b13-7+ 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]-2-hydroxyethanone 320.16 44448130 CHEMBL258395 BXGC0015313 (Z)-Homocapsaicin C19H29NO3 JKIHLSTUOQHAFF-CLFYSBASSA-N COc1cc(CN=C(CCCCC/C=C\C(C)C)O)ccc1O InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7- (Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide 319.21 13923918 BXGC0015314 1-(2,6-Dihydroxyphenyl)Dodecan-1-One C18H28O3 WPFIJMIBEGNIHW-UHFFFAOYSA-N CCCCCCCCCCCC(=O)c1c(O)cccc1O InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15(19)18-16(20)13-11-14-17(18)21/h11,13-14,20-21H,2-10,12H2,1H3 1-(2,6-dihydroxyphenyl)dodecan-1-one 292.2 365016 57937 CHEMBL1528835 BXGC0015315 manauealide B C32H47BrO10 YTEIBWLHCKUPNQ-BEDNPZBZSA-N CO[C@H](c1ccc(c(c1)O)Br)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@H](O)C)C InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)21-9-10-22(33)23(35)12-21)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1 670.24 21672113 BXGC0015316 Heliosupine N-oxide C20H31NO8 KDJGEXAPDZNXSD-SDQBBNPISA-N C/C=C(\C(=O)OC1CCN2(=O)C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)/C InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6- [7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 413.2 5317994 BXGC0015317 Thalicrine C36H38N2O5 QDRZXFIVQYPSTN-IHLOFXLRSA-N COc1cc2c3cc1Cc1c4c(CCN([C@H]4Cc4ccc(Oc5cc(C[C@H]2NCC3)ccc5O)cc4)C)cc(c1O)OC InChI=1S/C36H38N2O5/c1-38-13-11-24-19-34(42-3)36(40)28-18-25-17-23-10-12-37-29(27(23)20-32(25)41-2)14-22-6-9-31(39)33(16-22)43-26-7-4-21(5-8-26)15-30(38)35(24)28/h4-9,16-17,19-20,29-30,37,39-40H,10-15,18H2,1-3H3/t29-,30+/m1/s1 578.28 5321907 BXGC0015318 n.a C24H24O12 FOVBAKMOOZZENK-BICRUGHRSA-N OC[C@H]1O[C@@H](O[C@@H](C(=O)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H24O12/c1-10(33-24-22(31)21(30)20(29)18(9-25)36-24)23(32)34-13-6-14(27)19-15(28)8-16(35-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,10,18,20-22,24-27,29-31H,9H2,1H3/t10-,18-,20-,21+,22-,24-/m1/s1 504.13 BXGC0015319 sitost-4-en-3-one C29H46O KEAZWUZFBSXOMV-XJZKHKOHSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,18-21,24-27H,7-9,12-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 410.35 12943207 BXGC0015320 sinaspirolide C25H28O4 WXOFSAKMVZUYNE-ZHZULCJRSA-N CCC/C=C/1\OC(=O)C23C1(CCCC=C2)C1(C3CCC)OC(=O)c2c1cccc2 InChI=1S/C25H28O4/c1-3-5-14-20-24-16-10-6-9-15-23(24,22(27)28-20)19(11-4-2)25(24)18-13-8-7-12-17(18)21(26)29-25/h7-9,12-15,19H,3-6,10-11,16H2,1-2H3/b20-14- 392.2 44575264 CHEMBL519465 BXGC0015321 7'-O-demethylisocephaeline C27H36N2O4 HGQNZTBYUKKJLH-CQOCVSQPSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@H]1NCCc2c1cc(O)c(c2)O)cc(c(c3)OC)OC InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22-,23-/m0/s1 (1S)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol 452.27 10884902 CHEMBL519546 BXGC0015322 5-Epixanthoperol C20H26O3 KVTOPOITUALWOF-UYAOXDASSA-N O=C1C(=O)c2cc(C(C)C)c(cc2[C@@]2([C@H]1C(C)(C)CCC2)C)O InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,18,21H,6-8H2,1-5H3/t18-,20-/m1/s1 (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione 314.19 12114762 BXGC0015323 n.a C30H46O8 AGWNREQWNPJWPL-VOKXYEOFSA-N OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H]([C@@H]3[C@](C(=O)CCC(O)(C)C)(O)C)O)C InChI=1S/C30H46O8/c1-25(2,37)11-10-21(34)29(7,38)23-19(33)13-27(5)20-9-8-16-17(12-18(32)24(36)26(16,3)4)30(20,15-31)22(35)14-28(23,27)6/h8,17-20,23,31-33,37-38H,9-15H2,1-7H3/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione 534.32 44139485 CHEMBL560027 BXGC0015324 Benzoic acid (2R)-3,4-dihydro-7-hydroxy-5-(beta-D-glucopyranosyloxy)-2alpha-(3,4-dihydroxyphenyl)-2H-1-benzopyran-3alpha-yl ester C28H28O12 BZAMUAIUOGNDPV-FITCNNEASA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C[C@@H](OC(=O)c2ccccc2)[C@H](O3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H28O12/c29-12-22-23(33)24(34)25(35)28(40-22)39-20-10-15(30)9-19-16(20)11-21(38-27(36)13-4-2-1-3-5-13)26(37-19)14-6-7-17(31)18(32)8-14/h1-10,21-26,28-35H,11-12H2/t21-,22-,23-,24+,25-,26-,28-/m1/s1 [(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl] benzoate 556.16 10392940 CHEMBL473673 BXGC0015325 n.a C17H23NO2 BIDZUBPUXBOEDD-BUINCNPSSA-N CO[C@H]1CC=C([C@H](C1)N(/C=C\c1ccc(cc1)O)C)C InChI=1S/C17H23NO2/c1-13-4-9-16(20-3)12-17(13)18(2)11-10-14-5-7-15(19)8-6-14/h4-8,10-11,16-17,19H,9,12H2,1-3H3/b11-10-/t16-,17-/m0/s1 273.17 BXGC0015326 n.a C22H26O8 FQTWUNWPYHHEKJ-YHBROIRLSA-N COc1cc(cc(c1c1c(OC)cc(cc1OC)[C@@H]([C@@H]1OC1)O)OC)[C@H]([C@@H]1OC1)O InChI=1S/C22H26O8/c1-25-13-5-11(21(23)17-9-29-17)6-14(26-2)19(13)20-15(27-3)7-12(8-16(20)28-4)22(24)18-10-30-18/h5-8,17-18,21-24H,9-10H2,1-4H3/t17-,18-,21-,22+/m1/s1 418.16 BXGC0015327 l-Aromadendrene C15H24 ITYNGVSTWVVPIC-NDKCEZKHSA-N C[C@H]1CC[C@H]2[C@H]1[C@@H]1[C@@H](C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m0/s1 (1aS,4aS,7S,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 177445 BXGC0015328 pterocellin E C32H30N4O6 LYLGSTUCVSNTAR-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2c(c1=O)c1c2C(=O)c3c(n2cc(c1=O)OC)c(ncc3)CC(C)C)CC(C)C InChI=1S/C32H30N4O6/c1-15(2)11-19-25-17(7-9-33-19)29(37)27-23(31(39)21(41-5)13-35(25)27)24-28-30(38)18-8-10-34-20(12-16(3)4)26(18)36(28)14-22(42-6)32(24)40/h7-10,13-16H,11-12H2,1-6H3 8-methoxy-6-[8-methoxy-1-(2-methylpropyl)-5,7-dioxopyrido[4,3-b]indolizin-6-yl]-1-(2-methylpropyl)pyrido[4,3-b]indolizine-5,7-dione 566.22 24770105 CHEMBL403030 BXGC0015329 12,14-Tritriacontanedione C33H64O2 IXYSMBBIFVNPAB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC InChI=1S/C33H64O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-33(35)31-32(34)29-27-25-23-21-12-10-8-6-4-2/h3-31H2,1-2H3 tritriacontane-12,14-dione 492.49 71373292 BXGC0015330 Dalbinol C23H22O8 MYQAATJJIDGOMQ-AYPBNUJASA-N OCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@]3(C(=O)c1cc2)O)cc(c(c4)OC)OC InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3/t16-,20-,23-/m1/s1 426.13 44593485 CHEMBL465761 BXGC0015331 Vicenin 3 C26H28O14 MMDUKUSNQNWVET-MCIQUCDDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 564.15 185958 BXGC0015332 Pachybasic acid C15H8O5 ICBHXKIMYNFEIB-UHFFFAOYSA-N Oc1cc(cc2c1C(=O)c1ccccc1C2=O)C(=O)O InChI=1S/C15H8O5/c16-11-6-7(15(19)20)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,16H,(H,19,20) 4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid 268.04 179447 CHEMBL3884123 BXGC0015333 Anhydronotoptoloxide C21H20O5 RHKSSBBUZBOFLR-AWNIVKPZSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CC1OC1C(=C)C InChI=1S/C21H20O5/c1-12(2)20-18(26-20)10-13(3)6-8-24-21-14-4-5-19(22)25-17(14)11-16-15(21)7-9-23-16/h4-7,9,11,18,20H,1,8,10H2,2-3H3/b13-6+ 4-[(E)-3-methyl-4-(3-prop-1-en-2-yloxiran-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one 352.13 5319014 BXGC0015334 n.a C19H22O6 IQVBHJMBBBNYAR-QZTJIDSGSA-N CC(CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C)C InChI=1S/C19H22O6/c1-10(2)9-14(21)24-17-15-12(25-19(3,4)18(17)22)7-5-11-6-8-13(20)23-16(11)15/h5-8,10,17-18,22H,9H2,1-4H3/t17-,18-/m1/s1 346.14 BXGC0015335 2-hexadecenoic acid C16H30O2 ZVRMGCSSSYZGSM-UHFFFAOYSA-N CCCCCCCCCCCCCC=CC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18) hexadec-2-enoic acid 254.22 152802 BXGC0015336 Strictinin C27H22O18 FYIJLTSMNXUNLT-RVKTWDRCSA-N O[C@H]1C(O[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27?/m1/s1 634.08 9874083 BXGC0015337 n.a C26H34O10 JBUYSOIWVUUQEY-RFBFNNCJSA-N OC[C@H](COC(=O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@]23[C@@]([C@H]1CC2)(CCC(=CC3)C(=O)OC)OC(=O)C)/C)O InChI=1S/C26H34O10/c1-16(21(30)34-15-19(29)14-27)6-5-10-24(3)20-9-12-25(23(32)36-24)11-7-18(22(31)33-4)8-13-26(20,25)35-17(2)28/h5-7,10,19-20,27,29H,8-9,11-15H2,1-4H3/b10-5+,16-6+/t19-,20+,24-,25-,26+/m1/s1 506.22 BXGC0015338 Cryptopine C20H21NO5 WIILRXFCYJMJTC-UHFFFAOYSA-N COc1cc2C(=O)Cc3ccc4c(c3CNCCc2cc1OC)OCO4 InChI=1S/C20H21NO5/c1-23-18-8-13-5-6-21-10-15-12(3-4-17-20(15)26-11-25-17)7-16(22)14(13)9-19(18)24-2/h3-4,8-9,21H,5-7,10-11H2,1-2H3 355.14 371229 CHEMBL2000522 BXGC0015339 cassiaoccidentalin A C27H28O13 KCQFNIYRJNSNLG-MTJGCPMUSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@H]1O[C@@H](C)[C@@H](C(=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22,24-28,30-34,36H,1-2H3/t9-,10-,19-,20-,22+,24+,25+,26-,27-/m0/s1 5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one 560.15 503734 CHEMBL3359539 BXGC0015340 Sarcaglaboside A C21H30O8 IGLQJWTUCUZHTP-BVFXZANDSA-N OC[C@H]1O[C@@H](O[C@H]2CCC(=C)[C@H]3[C@@]2(C)C[C@@H]2OC(=O)C(=C2C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O8/c1-9-4-5-15(29-20-18(25)17(24)16(23)14(8-22)28-20)21(3)7-13-11(6-12(9)21)10(2)19(26)27-13/h12-18,20,22-25H,1,4-8H2,2-3H3/t12-,13-,14+,15-,16+,17-,18+,20-,21+/m0/s1 (4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one 410.19 11546034 CHEMBL482227 BXGC0015341 Plumeridoid C C15H18O7 LZSHEGYGSMDOTG-NLETUJQWSA-N COC(=O)[C@H]1[C@H](O)OC[C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](O)C InChI=1S/C15H18O7/c1-7(16)9-5-15(22-12(9)17)4-3-8-10(15)6-21-14(19)11(8)13(18)20-2/h3-5,7-8,10-11,14,16,19H,6H2,1-2H3/t7-,8-,10-,11-,14+,15+/m0/s1 methyl (3R,4R,4aS,7R,7aR)-3-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 310.11 123964288 BXGC0015342 O-Demethylhaemanthamine C16H17NO4 KWAOMPWGIIXDPH-BWAGICSOSA-N O[C@@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14+,15+,16+/m1/s1 287.12 44445844 CHEMBL250055 BXGC0015343 n.a C17H26O4 HFWXFODSEPKDFR-UHFFFAOYSA-N CCOC(=O)CCCCCCCCc1cc(O)ccc1O InChI=1S/C17H26O4/c1-2-21-17(20)10-8-6-4-3-5-7-9-14-13-15(18)11-12-16(14)19/h11-13,18-19H,2-10H2,1H3 ethyl 9-(2,5-dihydroxyphenyl)nonanoate 294.18 91544169 BXGC0015344 n.a C4H2Br3ClO GIAATCHAXNKIIH-HNQUOIGGSA-N Cl/C(=C/C(=O)C(Br)Br)/Br InChI=1S/C4H2Br3ClO/c5-3(8)1-2(9)4(6)7/h1,4H/b3-1+ 337.73 BXGC0015345 (3R,5R)-1,7-Diphenylheptane-3,5-Diol C19H24O2 QSUSPILNZCEGPK-RTBURBONSA-N O[C@@H](C[C@@H](CCc1ccccc1)O)CCc1ccccc1 InChI=1S/C19H24O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19-/m1/s1 (3R,5R)-1,7-diphenylheptane-3,5-diol 284.18 11673627 50304070 CHEMBL596161 BXGC0015346 Dihydrostreptomycin Sulfate 2C21H41N7O12.3H2O4S CZWJCQXZZJHHRH-YCRXJPFRSA-N OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N InChI=1S/2C21H41N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid 583.28 21653 CHEMBL3188576 BXGC0015347 heitziamide B C14H17NO4 DHMCGPVUHSTCIP-ONEGZZNKSA-N CC(CN=C(/C=C/c1cc(O)c2c(c1)OCO2)O)C InChI=1S/C14H17NO4/c1-9(2)7-15-13(17)4-3-10-5-11(16)14-12(6-10)18-8-19-14/h3-6,9,16H,7-8H2,1-2H3,(H,15,17)/b4-3+ (E)-3-(7-hydroxy-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide 263.12 44513069 BXGC0015348 hexacosyl hexacosanoate C52H104O2 QZZYOHURAFAUTB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3 hexacosyl hexacosanoate 760.8 5315796 BXGC0015349 n.a C51H82O22 CSKVEZFPIMVVJA-PMAKAODSSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@@]3([C@@H]4C[C@@H]4[C@H]3[C@@H](C)[C@@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@ InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-46-40(62)36(58)44(30(17-53)68-46)72-48-41(63)37(59)43(31(18-54)69-48)71-45-39(61)35(57)42(22(3)65-45)70-47-38(60)34(56)33(55)29(16-52)6 1046.53 BXGC0015350 Aristolochic Acid Iii C16H9NO7 LGZIKBZSCRORQN-UHFFFAOYSA-N O=N(=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O InChI=1S/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20) 8-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 327.04 148297 50306861 CHEMBL601026 BXGC0015351 Castanin C17H14O5 KJGPBYUQZLUKLL-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)OC InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one 298.08 5281704 50241529 CHEMBL464404 BXGC0015352 Corydaldine C11H13NO3 MQKFSXLBPPCAGR-UHFFFAOYSA-N COc1cc2C(=NCCc2cc1OC)O InChI=1S/C11H13NO3/c1-14-9-5-7-3-4-12-11(13)8(7)6-10(9)15-2/h5-6H,3-4H2,1-2H3,(H,12,13) 6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one 207.09 610097 BXGC0015353 Keteleeronic acid C20H36O2 RCYNQXHBZULXMM-GJWNNSPJSA-N CCCCCCCC/C=C\CCCC/C=C\CCCC(=O)O InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,15-16H,2-8,11-14,17-19H2,1H3,(H,21,22)/b10-9-,16-15- (5Z,11Z)-icosa-5,11-dienoic acid 308.27 13751478 BXGC0015354 Dicyclohexyl ketone C13H22O TWXWPPKDQOWNSX-UHFFFAOYSA-N O=C(C1CCCCC1)C1CCCCC1 InChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2 dicyclohexylmethanone 194.17 8403 BXGC0015355 Lauric anhydride C24H46O3 NWADXBLMWHFGGU-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3 dodecanoyl dodecanoate 382.34 69527 50108507 CHEMBL420797 BXGC0015356 n.a C21H20O9 IUTJBONMKIDSBU-OBJCFNGXSA-N OC[C@H]1O[C@@H](Oc2cccc(c2O)c2cc(=O)c3c(o2)cccc3)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-14-7-3-5-11(17(14)24)15-8-12(23)10-4-1-2-6-13(10)28-15/h1-8,16,18-22,24-27H,9H2/t16-,18+,19+,20-,21-/m1/s1 416.11 BXGC0015357 Maplexin C C20H20O13 BHJGLIPKIVIMEJ-LTCOOKNTSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C20H20O13/c21-5-13-17(28)18(33-20(30)8-3-11(24)16(27)12(25)4-8)14(6-31-13)32-19(29)7-1-9(22)15(26)10(23)2-7/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1 [(3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate 468.09 56835119 CHEMBL1933682 BXGC0015358 Greditsioside P C103H160O43 AVGVKJXFIGPELA-PLXZBFLXSA-N C=C[C@](CC/C=C(/C(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)COC(=O)/C(=C/CC[C@](O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)O)O)(C InChI=1S/C103H160O43/c1-18-97(12,126)31-21-24-49(5)84(123)139-79-69(114)60(46-128-83(122)48(4)26-23-33-99(14,20-3)146-92-81(67(112)57(107)44-133-92)140-85(124)50(6)25-22-32-98(13,127)19-2)137-93(82(79)144-89-75(120)71(116)77(51(7)135-89)141-88-76(121)78(5 [(2S,3R,4S,5R,6R)-6-[[(2E,6S)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxa 2085.03 100973271 BXGC0015359 Astragaloside IV C41H68O14 QMNWISYXSJWHRY-MLLYNQSYSA-N OC[C@H]1O[C@@H](O[C@@H]2CC3C4([C@@]5(C2C(C)(C)C(CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@H](C2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23?,24?,25+ 784.46 77519853 BXGC0015360 Juzunal C16H10O6 QHNQRUVIUVPRGL-UHFFFAOYSA-N COc1c2C(=O)c3cccc(c3C(=O)c2cc(c1C=O)O)O InChI=1S/C16H10O6/c1-22-16-9(6-17)11(19)5-8-13(16)14(20)7-3-2-4-10(18)12(7)15(8)21/h2-6,18-19H,1H3 3,5-dihydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde 298.05 5318738 BXGC0015361 Sucutinirane F C22H32O4 UZCILNJWHPOAGV-AUULDNBDSA-N CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CCC[C@@]2([C@@H]2[C@@H]1[C@@H](C)c1ccoc1C2)C InChI=1S/C22H32O4/c1-12-14-7-10-25-16(14)11-15-17(12)19(26-13(2)23)18(24)20-21(3,4)8-6-9-22(15,20)5/h7,10,12,15,17-20,24H,6,8-9,11H2,1-5H3/t12-,15-,17-,18-,19+,20-,22+/m0/s1 [(4aS,5R,6R,6aS,7R,11aS,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate 360.23 44139375 CHEMBL562243 BXGC0015362 (24Z)-5alpha-Stigmasta-24(28)-ene-3beta,5,6beta-triol C29H50O3 RYIULEUYHYPAMP-XHHMSFRSSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,18-19,21-26,30-32H,8-17H2,1-6H3/b20-7-/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1 (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol 446.38 23659791 BXGC0015363 zederone C15H18O3 CVIVANCKIBYAOP-AUXZMDADSA-N C/C/1=C/CCC2(C)O[C@@H]2C(=O)c2c(C1)occ2C InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15?/m1/s1 246.13 90656882 BXGC0015364 N-Methylouregidione C20H17NO5 WCRCWNWYSVULNX-UHFFFAOYSA-N COc1c(OC)c2c3ccccc3cc3c2c(c1OC)c(=O)c(=O)n3C InChI=1S/C20H17NO5/c1-21-12-9-10-7-5-6-8-11(10)13-14(12)15(16(22)20(21)23)18(25-3)19(26-4)17(13)24-2/h5-9H,1-4H3 351.11 11210309 BXGC0015365 Ginsenoside F1 C36H62O9 QLPKLNOLHUEWSE-TTWOHQMCSA-N OC[C@H]1O[C@@H](O[C@@]([C@@]2(C)CC[C@]3([C@H]2[C@@H](O)CC2C3C[C@H](C3[C@]2(C)CCC(C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-12-36(8,45-31-28(43)27(42)26(41)24(18-37)44-31)35(7)15-14-34(6)21-16-22(38)29-32(3,4)25(40)11-13-33(29,5)20(21)17-23(39)30(34)35/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22-,23+,24-,25?,26-,27-,28-,29?,30-,31+,33-,34-,35+,3 (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(6R,10R,12S,13R,14R,17S)-3,6,12-trihydroxy-4,4,10,14,17-pentamethyl-2,3,5,6,7,8,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol 638.44 162741 BXGC0015366 Mucusisoflavone B C40H32O10 OPQNVODKGMOOPC-ZJVGCZFCSA-N CC(=C[C@@H]1C[C@](C)(/C=C/c2cc(ccc2O)c2coc3c(c2=O)c(O)cc(c3)O)Oc2c1cc(cc2)c1coc2c(c1=O)c(O)cc(c2)O)C InChI=1S/C40H32O10/c1-20(2)10-24-17-40(3,50-33-7-5-22(12-27(24)33)29-19-49-35-16-26(42)14-32(45)37(35)39(29)47)9-8-23-11-21(4-6-30(23)43)28-18-48-34-15-25(41)13-31(44)36(34)38(28)46/h4-16,18-19,24,41-45H,17H2,1-3H3/b9-8+/t24-,40+/m1/s1 3-[3-[(E)-2-[(2R,4S)-6-(5,7-dihydroxy-4-oxochromen-3-yl)-2-methyl-4-(2-methylprop-1-enyl)-3,4-dihydrochromen-2-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one 672.2 53344648 CHEMBL1812484 BXGC0015367 ginsenoside Mx C41H70O12 YNBYFOIDLBTOMW-IPTBNLQOSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,3 (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymet 754.49 11331683 BXGC0015368 Podocarpusflavone B C32H22O10 GZTVUTQZSAZUIY-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C32H22O10/c1-39-17-6-3-15(4-7-17)26-14-25(38)31-23(36)12-22(35)29(32(31)42-26)19-9-16(5-8-20(19)33)27-13-24(37)30-21(34)10-18(40-2)11-28(30)41-27/h3-14,33-36H,1-2H3 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one 566.12 5320646 CHEMBL144630 BXGC0015369 2,2',4'-Trihydroxy-6'-Methoxy-3',5'-Dimethylchalcone C18H18O5 SPWBEELZNSXNME-CMDGGOBGSA-N COc1c(C(=O)/C=C/c2ccccc2O)c(O)c(c(c1C)O)C InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+ (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one 314.12 11771403 CHEMBL509947 BXGC0015370 4Alpha,5Alpha-Epoxybeilschmin A C23H26O8 BHMOQQOVENTEQO-UHLCPZAPSA-N COc1cc(cc(c1OC)OC)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H26O8/c1-12-19(13-7-15(24-3)20(27-6)16(8-13)25-4)30-23(22(12,2)31-23)14-9-17(26-5)21-18(10-14)28-11-29-21/h7-10,12,19H,11H2,1-6H3/t12-,19+,22+,23+/m1/s1 6-[(1S,3S,4R,5S)-4,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo[3.1.0]hexan-1-yl]-4-methoxy-1,3-benzodioxole 430.16 71454057 CHEMBL2204388 BXGC0015371 n.a C7H10O3 QCXQZXGUFOMZPQ-ZETCQYMHSA-N O=C1O[C@](C(=C1C)C)(C)O InChI=1S/C7H10O3/c1-4-5(2)7(3,9)10-6(4)8/h9H,1-3H3/t7-/m0/s1 (5S)-5-hydroxy-3,4,5-trimethylfuran-2-one 142.06 95705933 BXGC0015372 isatan B C14H15NO6 AHWQTWBZNABQTO-HBJVGIJOSA-N OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H](C(=O)[C@@H]1O)O InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2/t10-,11-,13-,14-/m1/s1 (2R,3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxan-4-one 293.09 101529308 BXGC0015373 2,3-Dimethylbutan-1-ol C6H14O SXSWMAUXEHKFGX-UHFFFAOYSA-N OCC(C(C)C)C InChI=1S/C6H14O/c1-5(2)6(3)4-7/h5-7H,4H2,1-3H3 2,3-dimethylbutan-1-ol 102.1 29656 BXGC0015374 3,9,10-trihydro xydibenzo[b,d]pyran-6-one C13H8O5 ROGCIIVCQYMMOJ-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2c(O)c(O)cc1 InChI=1S/C13H8O5/c14-6-1-2-7-10(5-6)18-13(17)8-3-4-9(15)12(16)11(7)8/h1-5,14-16H 244.04 86011171 BXGC0015375 n.a C16H26N4O2 JVNVHIPXYJPRRV-AWEZNQCLSA-N N=CN[C@H](CCc1ccc(c(c1)OC)OC)CCCNC=N InChI=1S/C16H26N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14H,3-5,7,9H2,1-2H3,(H2,17,19)(H2,18,20)/t14-/m0/s1 306.21 BXGC0015376 Oxytroflavoside D C28H30O15 ZADGYZMBIIDGTO-QQLUSITOSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O InChI=1S/C28H30O15/c1-28(38,9-18(31)32)10-19(33)40-11-17-21(34)23(36)24(37)27(42-17)43-26-22(35)20-15(30)7-14(39-2)8-16(20)41-25(26)12-3-5-13(29)6-4-12/h3-8,17,21,23-24,27,29-30,34,36-38H,9-11H2,1-2H3,(H,31,32)/t17-,21+,23+,24-,27+,28+/m1/s1 (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid 606.16 60200221 CHEMBL2071420 BXGC0015377 siphonol E C39H44O14 GZGMTWJDIWUSBB-LCIFRFTDSA-N OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C([C@@H]2C[C@H]([C@@]2([C@@H]1[C@@H](C[C@](C2=O)(C)C=O)OC(=O)c1ccccc1)O)OC(=O)C)(C)C)OC(=O)C InChI=1S/C39H44O14/c1-21(42)49-28-17-27-36(4,5)31(51-23(3)44)29(50-22(2)43)32(53-34(46)25-15-11-8-12-16-25)38(27,20-41)30-26(52-33(45)24-13-9-7-10-14-24)18-37(6,19-40)35(47)39(28,30)48/h7-16,19,26-32,41,48H,17-18,20H2,1-6H3/t26-,27+,28-,29+,30-,31-,32+,37 [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 736.27 10963687 BXGC0015378 DGDG C51H96O15 LDQFLSUQYHBXSX-HPPMYKKZSA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[C@@H]1OC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40 [(2S)-2-octadecanoyloxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate 948.67 53480668 BXGC0015379 Sarcocrassocolide C C20H28O4 HNHDPFYELJZTEZ-CVWJOJEISA-N C/C/1=C\CCC(=C)[C@H]2CC[C@]([C@H](C[C@H]3[C@H](C1)OC(=O)C3=C)O)(O2)C InChI=1S/C20H28O4/c1-12-6-5-7-13(2)16-8-9-20(4,24-16)18(21)11-15-14(3)19(22)23-17(15)10-12/h6,15-18,21H,2-3,5,7-11H2,1,4H3/b12-6+/t15-,16-,17+,18+,20-/m1/s1 332.2 46233394 CHEMBL599008 BXGC0015380 n.a C30H50O TZVDWGXUGGUMCE-AUFKXRRASA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(CC2)C)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21-,23+,24+,25-,27-,28-,29-,30+/m1/s1 426.39 BXGC0015381 Polystachyne E C20H20O6 DHKHOBTXWBNDOQ-WKLJAJSNSA-N O=C1O[C@H](C[C@@]2([C@@H]1CC[C@@]13[C@H]2[C@H]2O[C@H]2C=C3C(=O)OC1)C)c1cocc1 InChI=1S/C20H20O6/c1-19-7-14(10-3-5-23-8-10)26-18(22)11(19)2-4-20-9-24-17(21)12(20)6-13-15(25-13)16(19)20/h3,5-6,8,11,13-16H,2,4,7,9H2,1H3/t11-,13+,14-,15+,16+,19-,20-/m1/s1 356.13 101022942 BXGC0015382 n.a C15H20O2 QKJRXNJQIGSRPJ-RTXFEEFZSA-N CC1=C[C@@H]2Cc3occc3C([C@@H]2C[C@@H]1O)(C)C InChI=1S/C15H20O2/c1-9-6-10-7-14-11(4-5-17-14)15(2,3)12(10)8-13(9)16/h4-6,10,12-13,16H,7-8H2,1-3H3/t10-,12-,13+/m1/s1 (4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-ol 232.15 23424938 BXGC0015383 7-(6'r-Hydroxy-3',7'-Dimethyl-2'e,7'-Octadienyloxy)Coumarin C19H22O4 OWAQHJLCKMIPKB-IDKBZEPQSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(=C)C)O InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3/b14-10+/t17-/m1/s1 7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one 314.15 13965525 CHEMBL2346911 BXGC0015384 n.a C15H22O2 OYONKNQJEXRUQZ-UQFXEZDJSA-N OCC(=C1C/C=C(\C)/CC/C=C(/CC1=O)\C)C InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6+,14-13? 234.16 BXGC0015385 n.a C21H28O4 YQNOQDNQJZJMBU-RXWYWUIXSA-N O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@@](C3=O)(C)c1ccoc1C InChI=1S/C21H28O4/c1-12-15(7-9-25-12)20(2)8-6-16-14(19(20)24)5-4-13-10-17(22)18(23)11-21(13,16)3/h4,7,9,14,16-18,22-23H,5-6,8,10-11H2,1-3H3/t14-,16+,17-,18-,20+,21+/m1/s1 344.2 BXGC0015386 n.a C36H62O9 VRIIDCOLNSFSHH-TUVHBGAESA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26+,27+,28-,29+,30-,31-,33-,34+,35+,3 638.44 BXGC0015387 n.a C24H32O8 JCLSIIMGJPBTMP-PTRFSMIYSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(OC(=O)C)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)OC(=O)C)/C InChI=1S/C24H32O8/c1-8-12(2)21(27)30-20-19-13(3)22(28)32-24(19,31-16(6)26)11-17-9-10-18(29-15(5)25)14(4)23(17,20)7/h8,14,17-18,20H,9-11H2,1-7H3/b12-8-/t14-,17+,18-,20+,23+,24-/m0/s1 448.21 BXGC0015388 Epipinoresinol C22H26O6 PEUUVVGQIVMSAW-WWLNLUSPSA-N COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21-,22+/m0/s1 386.17 7000209 CHEMBL512865 BXGC0015389 HosenkosideC C48H82O20 QGMUCGXWCKWHRJ-PFRMLUNBSA-N OC/C(=C\CC[C@]1(CO)CC[C@@]2([C@@H]([C@H]1O)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)/C InChI=1S/C48H82O20/c1-23(17-49)7-6-12-48(21-53)16-15-46(4)24(40(48)62)8-9-29-44(2)13-11-30(45(3,28(44)10-14-47(29,46)5)22-63-41-37(60)34(57)31(54)25(18-50)64-41)67-43-39(36(59)33(56)27(20-52)66-43)68-42-38(61)35(58)32(55)26(19-51)65-42/h7,24-43,49-62H,6,8 (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3- 978.54 102004879 BXGC0015390 ginsenoside Mc C41H70O12 CJFGBCWGOQRURQ-JFJIKBJRSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,3 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-met 754.49 9896928 BXGC0015391 n.a C52H82O24 AJGGSQHLOLUTQP-HAHSGWLJSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)OC(=O)C)C)[C@@H InChI=1S/C52H82O24/c1-20(18-67-46-41(63)39(61)36(58)30(16-53)71-46)9-12-52(66)21(2)34-29(76-52)15-28-26-8-7-24-13-25(56)14-33(51(24,6)27(26)10-11-50(28,34)5)73-49-45(38(60)32(19-68-49)70-23(4)55)75-48-43(65)44(35(57)22(3)69-48)74-47-42(64)40(62)37(59)31(1 1090.52 BXGC0015392 n.a C22H32O7 ADEVBUKPYQGFGW-DWADQXAYSA-N CC(=O)O[C@H]1C[C@H]2CC[C@](OC(=O)C2=C)(C)C(=O)CC[C@@]([C@@H]2O[C@]1(C)CC2)(C)O InChI=1S/C22H32O7/c1-13-15-6-10-21(4,29-19(13)25)16(24)7-9-20(3,26)17-8-11-22(5,28-17)18(12-15)27-14(2)23/h15,17-18,26H,1,6-12H2,2-5H3/t15-,17-,18+,20-,21-,22-/m1/s1 408.21 BXGC0015393 4beta-Hydroxy-4-[2-(beta-D-glucopyranosyloxy)ethyl]-2-cyclohexen-1-one C14H22O8 KNXZAJMTQUGTCB-BUCHIQEDSA-N OC[C@H]1O[C@@H](OCC[C@]2(O)CCC(=O)C=C2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H22O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1,3,9-13,15,17-20H,2,4-7H2/t9-,10-,11+,12-,13-,14-/m1/s1 (4R)-4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one 318.13 101921144 BXGC0015394 nicandrenone C28H34O6 PWHVEHULNLETOV-UHFFFAOYSA-N CC(C1OC(O)C2(C(C1)(C)O2)C)c1ccc2c(c1)CCC1C2C2OC2C2(C1(C)C(=O)C=CC2)O InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3 466.24 100055 BXGC0015395 PREVITEXILACTONE C22H34O5 VMSPIYCFMMEMSY-QTHUDTEZSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CCC1(O2)COC(=O)C1 InChI=1S/C22H34O5/c1-14-11-16(26-15(2)23)18-19(3,4)7-6-8-20(18,5)22(14)10-9-21(27-22)12-17(24)25-13-21/h14,16,18H,6-13H2,1-5H3/t14-,16-,18+,20+,21?,22-/m1/s1 378.24 101357919 BXGC0015396 n.a C29H44O KQLIEAJMXAYVAV-LPJPOILFSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,14,16,18-21,24-27H,7,10-13,15,17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 408.34 BXGC0015397 n.a C16H12O6 AMASMQWBGMKOFH-UHFFFAOYSA-N COc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cc(cc1O)C InChI=1S/C16H12O6/c1-6-3-7-11(8(17)4-6)16(21)13-12(14(7)19)9(18)5-10(22-2)15(13)20/h3-5,17-18,20H,1-2H3 300.06 BXGC0015398 n.a C36H60O4 HBHTWWTTYMJQKN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(o1)c(C)c(c(c2O)C)O InChI=1S/C36H60O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-28-32(37)33-35(39)29(2)34(38)30(3)36(33)40-31/h28,38-39H,4-27H2,1-3H3 556.45 129716187 BXGC0015399 EUPACHINILIDE E C20H25ClO8 JNLCQVGOEVZPLZ-GQEGKNDZSA-N OC/C=C(/C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H]([C@H]2O)O1)C)\C InChI=1S/C20H25ClO8/c1-8(4-5-22)17(24)27-10-6-20(26,7-21)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,22-23,26H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1 428.12 21578012 CHEMBL462890 BXGC0015400 ellagitannin C41H28O27 KBZKILXBWBDWAU-MDOPOXHGSA-N OC1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-5 952.08 14777390 BXGC0015401 n.a C19H26O5 QMXQOADHLRQCBQ-RRQKJBQESA-N O=C(C(C)C)O[C@@H]1/C=C(\C)/CC/C=C(/[C@@H]([C@H]2[C@H]1C(=C)C(=O)O2)O)\C InChI=1S/C19H26O5/c1-10(2)18(21)23-14-9-11(3)7-6-8-12(4)16(20)17-15(14)13(5)19(22)24-17/h8-10,14-17,20H,5-7H2,1-4H3/b11-9+,12-8+/t14-,15+,16+,17-/m1/s1 334.18 BXGC0015402 Spicataside C36H30O15 KJCNUIUQRDNXFM-YWYCBELZSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2C2C(Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H30O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-12,25,29-30,32-34,36-41,43-44,46-47H,13H2/t25-,29?,30-,32+,33-,34?, 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 702.16 3001477 BXGC0015403 furanodienone C15H18O2 XVOHELPNOXGRBQ-IKVLVDHLSA-N C/C/1=C/C(=O)c2c(C/C(=C/CC1)/C)occ2C InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+ (5Z,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one 230.13 5317425 BXGC0015404 Isoricinoleic Acid C18H34O3 BNZYDQIAPCVNAT-QLBOMPFWSA-N CCCCC/C=C\CC[C@@H](CCCCCCCC(=O)O)O InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-/t17-/m0/s1 (Z,9R)-9-hydroxyoctadec-12-enoic acid 298.25 5312848 BXGC0015405 Byzantionoside A C19H30O7 DSYFGNYNOFNAON-BHRLKQCISA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@@H](C(C2)(C)C)/C=C/C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,12-18,20,22-24H,8-9H2,1-4H3/b6-5+/t12-,13-,14+,15+,16-,17+,18+/m0/s1 (E)-4-[(1R,4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-yl]but-3-en-2-one 370.2 73345910 CHEMBL2392396 BXGC0015406 (R)-Flindersiachromanone C17H16O2 JSZHKARAUAIUIV-CQSZACIVSA-N O=C1C[C@@H](CCc2ccccc2)Oc2c1cccc2 InChI=1S/C17H16O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,14H,10-12H2/t14-/m1/s1 (2R)-2-(2-phenylethyl)-2,3-dihydrochromen-4-one 252.12 71713832 BXGC0015407 n.a C33H38O7 ORNMPVMTDJIPQS-MYZURPEXSA-N O=C/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c5OC(C)(C)C=Cc5c(c2C(=O)[C@H]4C[C@@H](C1=O)C3)O)(C)C)/C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10-/t19-,22-,23+,32+,33-/m1/s1 546.26 BXGC0015408 bisabololoxide A C15H26O2 WJHRAVIQWFQMKF-IPYPFGDCSA-N CC1=CC[C@H](CC1)[C@]1(C)CC[C@@H](C(O1)(C)C)O InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1 (3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol 238.19 13092559 BXGC0015409 n.a C25H38O5 DKSGHWFSPWAVLA-GRRVANJZSA-N OC/C/1=C/C[C@@](C)(CC[C@H](C(=C)C)O)/C=C/[C@@H]([C@@]2([C@@H](CC1)O2)C)OC(=O)C=C(C)C InChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3/b14-11+,19-9+/t20-,21+,22-,24+,25-/m1/s1 418.27 BXGC0015410 n.a C34H40N4O4 PEINZJYANJZEKK-VXPUYCOJSA-N CN(C(C(=NC1C(=NC(Cc2ccccc2)C(=N/C=C\c2ccc(OC1C(C)C)cc2)O)O)O)Cc1ccccc1)C InChI=1S/C34H40N4O4/c1-23(2)31-30(37-33(40)29(38(3)4)22-26-13-9-6-10-14-26)34(41)36-28(21-25-11-7-5-8-12-25)32(39)35-20-19-24-15-17-27(42-31)18-16-24/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19- N-[(2Z)-6-benzyl-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-2-(dimethylamino)-3-phenylpropanamide 568.3 BXGC0015411 (20S)-20-Hydroxy-3beta-(2-O-alpha-L-rhamnopyranosyl-3-O-beta-D-xylopyranosyl-alpha-L-arabinopyranosyloxy)-21-(beta-D-glucopyranosyloxy)-25-hydroperoxydammara-23-ene-19-al C52H86O23 NERCPYVYIFBIHU-SGYFHSMVSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(C/C=C/C(OO)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H86O23/c1-24-33(57)36(60)40(64)45(70-24)74-42-41(73-43-38(62)34(58)27(55)20-67-43)28(56)21-68-46(42)72-32-13-18-51(22-54)30(48(32,4)5)12-17-50(7)31(51)10-9-25-26(11-16-49(25,50)6)52(65,15-8-14-47(2,3)75-66)23-69-44-39(63)37(61)35(59)29(19-53)7 (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S 1078.56 21579921 BXGC0015412 Dihydrotricetin C15H12O7 USQXPEWRYWRRJD-LBPRGKRZSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c(c(c1)O)O InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1 (2S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one 304.06 440836 BXGC0015413 Shinpterocarpin C20H18O4 QGPHRCQDTPCIQI-KXBFYZLASA-N Oc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc1c2C=CC(O1)(C)C InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 322.12 10336244 CHEMBL591773 BXGC0015414 n.a C19H24O8 AMOCTMOKYBTADW-KBNDMIQYSA-N OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@]2([C@@H](CC1)O2)COC(=O)C)OC(=O)C InChI=1S/C19H24O8/c1-10-17-14(26-18(10)23)6-13(8-20)4-5-16-19(27-16,9-24-11(2)21)7-15(17)25-12(3)22/h6,14-17,20H,1,4-5,7-9H2,2-3H3/b13-6-/t14-,15+,16-,17+,19-/m1/s1 380.15 BXGC0015415 Gynoside E C41H68O13 VHGOSAQLMJSWDC-QVBDYZLZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H]3O[C@]4(CC[C@@]([C@@H]5[C@@H]3[C@@]2(C)CC5)(O4)C)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O13/c1-35(2)24-10-14-38(6)25(17-22-27-20(9-13-39(27,38)7)40(8)15-16-41(53-22,54-40)36(3,4)48)37(24,5)12-11-26(35)51-34-32(28(44)21(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33/h20-34,42-48H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27 768.47 21580246 BXGC0015416 n.a C7H12OS3 AHJWMSQZOWKKJQ-DOGVGXBMSA-N CSS/C=C\C[S@](=O)CC=C InChI=1S/C7H12OS3/c1-3-6-11(8)7-4-5-10-9-2/h3-5H,1,6-7H2,2H3/b5-4-/t11-/m1/s1 208.01 BXGC0015417 Neohopadiene C30H48 UIYGWCYYBGLGBF-WFDPDZBBSA-N CC(C1CCC2=C3C(CCC12C)(C)[C@]1(C)CCC2[C@](C1C=C3)(C)CCCC2(C)C)C InChI=1S/C30H48/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h12-13,20-21,24-25H,9-11,14-19H2,1-8H3/t21?,24?,25?,27?,28-,29?,30+/m0/s1 (5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b-dodecahydrocyclopenta[a]chrysene 408.38 5320087 BXGC0015418 Candol B C20H32O TUJQVRFWMWRMIO-DAUOMPHXSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18-,19-,20-/m1/s1 288.25 101289732 BXGC0015419 uncarine F C21H24N2O4 JMIAZDVHNCCPDM-PMJXBNNDSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CC[C@@]21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21+/m0/s1 methyl (1S,4aS,5aR,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 12304288 BXGC0015420 n.a C38H68O21 IHTNNAYGCYRBHL-AWKHDDLLSA-N CCCC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O)CCCCCCCC(CC(=O)O)O InChI=1S/C38H68O21/c1-5-11-20(13-10-8-6-7-9-12-19(39)14-22(40)41)56-38-34(59-37-31(50)27(46)24(43)17(3)54-37)28(47)25(44)21(57-38)15-52-35-32(51)29(48)33(18(4)55-35)58-36-30(49)26(45)23(42)16(2)53-36/h16-21,23-39,42-51H,5-15H2,1-4H3,(H,40,41)/t16-,17-,18- 11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradecanoic ac 860.43 22524429 BXGC0015421 gamma-Cuparenol C15H22O ZAOGHPYFYBQFLS-UHFFFAOYSA-N OCc1ccc(cc1)C1(C)CCCC1(C)C InChI=1S/C15H22O/c1-14(2)9-4-10-15(14,3)13-7-5-12(11-16)6-8-13/h5-8,16H,4,9-11H2,1-3H3 [4-(1,2,2-trimethylcyclopentyl)phenyl]methanol 218.17 5316203 BXGC0015422 16-Hydroxy-11-Oxocass-12,14-Diene C20H30O2 SPVICFWCEKFWAW-BOLBYERCSA-N OCCC1=CC(=O)[C@H]2[C@H](C1=C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C20H30O2/c1-13-14(8-11-21)12-16(22)18-15(13)6-7-17-19(2,3)9-5-10-20(17,18)4/h12,15,17-18,21H,1,5-11H2,2-4H3/t15-,17-,18+,20-/m0/s1 (4aS,4bS,8aS,10aR)-2-(2-hydroxyethyl)-4b,8,8-trimethyl-1-methylidene-4a,5,6,7,8a,9,10,10a-octahydrophenanthren-4-one 302.22 71615305 CHEMBL2381686 BXGC0015423 Bonducellpin E C23H30O8 ZYLJCUKCYXHXHV-SVBHYKRNSA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)C)[C@H](O)[C@@]1([C@]2(C)C(=O)CCC1(C)C)O InChI=1S/C23H30O8/c1-11(24)31-18-17-13(10-14-12(7-9-30-14)16(17)20(27)29-5)22(4)15(25)6-8-21(2,3)23(22,28)19(18)26/h7,9,13,16-19,26,28H,6,8,10H2,1-5H3/t13-,16+,17+,18+,19-,22-,23+/m0/s1 methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-6-acetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate 434.19 23642922 CHEMBL252118 BXGC0015424 Calanolide C C22H26O5 NIDRYBLTWYFCFV-IUUKEHGRSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@H]([C@H](O1)C)C InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12+,18-/m0/s1 370.18 454257 CHEMBL263086 BXGC0015425 4-tert-Butyl-2-methylphenol C11H16O SNKLPZOJLXDZCW-UHFFFAOYSA-N Oc1ccc(cc1C)C(C)(C)C InChI=1S/C11H16O/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3 4-tert-butyl-2-methylphenol 164.12 7379 CHEMBL442536 BXGC0015426 1-(3-heptyloxiran-2-yl)non-8-en-3,5-diyne-1,2,7-triol C18H26O4 QKKORMFLDIWTDJ-UHFFFAOYSA-N CCCCCCCC1OC1C(C(C#CC#CC(C=C)O)O)O InChI=1S/C18H26O4/c1-3-5-6-7-8-13-16-18(22-16)17(21)15(20)12-10-9-11-14(19)4-2/h4,14-21H,2-3,5-8,13H2,1H3 1-(3-heptyloxiran-2-yl)non-8-en-3,5-diyne-1,2,7-triol 306.18 5320689 BXGC0015427 n.a C20H28O11 KRHGIMOWBXXKSA-RONIGYPISA-N OC[C@@]1(O)[C@@H](O)[C@]2(O)OC[C@]34[C@@]1(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]1[C@]([C@@H]23)(C)[C@H](O)[C@@H](O)C=C1C InChI=1S/C20H28O11/c1-7-3-9(22)11(23)16(2)8(7)4-10-17-6-30-19(28,14(16)17)15(26)18(27,5-21)20(17,29)12(24)13(25)31-10/h3,8-12,14-15,21-24,26-29H,4-6H2,1-2H3/t8-,9-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1 444.16 BXGC0015428 n.a C21H22N2O3 ADTDBAKUQAKBGZ-IQJCHXDOSA-N O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@H]2N1c1ccccc1[C@]12CCN(=O)([C@H]1C4)C3 InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20+,21+,23?/m0/s1 (4aR,5aS,8aS,13aR,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6-ium-14-one 350.16 10020778 BXGC0015429 Yadanziolide B C20H26O11 QPBBQXZJTIVCTO-VWXLKGNHSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4[C@@H]([C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C)O InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10-,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1 442.15 11744055 CHEMBL1923105 BXGC0015430 Sapindoside D C64H104O30 ZKVLLAKLFBZMOV-RHZSHXSPSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]3[C@@H](O)[C@@H](O[C@H]([C@H]3O)C)O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4(C([C@@]3(C)CO)CC[C@@]3(C4CC=C4C3(C)CC[C@@]3(C4CC(C)(C)CC3)C(=O)O)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O InChI=1S/C64H104O30/c1-25-36(68)42(74)46(78)52(86-25)84-22-31-40(72)44(76)51(94-54-47(79)43(75)39(71)30(20-65)88-54)57(89-31)90-32-23-85-53(45(77)41(32)73)92-49-37(69)26(2)87-55(48(49)80)93-50-38(70)29(67)21-83-56(50)91-35-12-13-60(5)33(61(35,6)24-66)11-1 (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 1352.66 11968920 BXGC0015431 n.a C29H50O KZJWDPNRJALLNS-LOVKFMPTSA-N CC[C@H](C(C)C)CC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24-,25+,26+,27-,28+,29+/m1/s1 414.39 BXGC0015432 geniposide C17H24O10 IBFYXTRXDNAPMM-ZYTZASFUSA-N OC[C@H]1OC(O[C@@H]2OC=C([C@@H]3[C@@H]2C(=CC3)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11+,12-,13+,14-,16+,17?/m1/s1 methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 388.14 51066531 BXGC0015433 (+)-secoisolariciresinol diglucoside C32H46O16 SBVBJPHMDABKJV-HEGAIRQKSA-N OC[C@@H]1O[C@H](OC[C@H]([C@H](Cc2ccc(c(c2)OC)O)CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32 (2S,3S,4R,5R,6S)-2-[(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 686.28 90657612 BXGC0015434 Ethylacetate C4H8O2 XEKOWRVHYACXOJ-AZXPZELESA-N CCO[13C](=O)C InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i4+1 ethyl acetate 88.05 12206859 BXGC0015435 Bavacoumestan B C20H16O6 PUGPPUXRVZRDGR-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC(C1)C(O)(C)C InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3 352.09 5321820 BXGC0015436 Talatizamine C24H39NO5 BDCURAWBZJMFIK-NPNNQAKASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2CC(C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15?,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1 421.28 118701209 BXGC0015437 Terpecurcumin S C34H40O5 BLWHUMYHBAPQLQ-QGRAGSDPSA-N O/C(=C\C(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)OC1C=C(C)C(CC1C(CCC=C(C)C)C)O InChI=1S/C34H40O5/c1-23(2)6-5-7-24(3)32-22-33(38)25(4)20-34(32)39-31-18-12-27(13-19-31)11-17-30(37)21-29(36)16-10-26-8-14-28(35)15-9-26/h6,8-21,24,32-35,37-38H,5,7,22H2,1-4H3/b16-10+,17-11+,30-21- (1E,4Z,6E)-5-hydroxy-7-[4-[4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]oxyphenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one 528.29 102230694 BXGC0015438 n.a C16H17NO3 DSLHMZQEYVAVLU-UHFFFAOYSA-N COc1ccc2c(c1)n(C)c(=O)c1c2OC(C)(C)C=C1 InChI=1S/C16H17NO3/c1-16(2)8-7-12-14(20-16)11-6-5-10(19-4)9-13(11)17(3)15(12)18/h5-9H,1-4H3 271.12 BXGC0015439 10-O-cis-p-Coumaroylcatalpol C24H28O12 MVTLXFDHKDVAIC-FXEBHNGWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)/C=C\c4ccc(cc4)O)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O12/c25-9-14-18(29)19(30)20(31)23(34-14)35-22-16-13(7-8-32-22)17(28)21-24(16,36-21)10-33-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-31H,9-10H2/b6-3-/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 508.16 101937995 BXGC0015440 n.a C88H139NO42 PRYBENUZOCAPGE-ZPYBVSOMSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)O)O)O[C@@H]([C@H]([C@@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@@H]3CC=C3[C@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](COC(=O)/C(=C/CC[C@@](C= InChI=1S/C88H139NO42/c1-13-83(9,112)20-14-15-37(2)71(110)114-33-47-66(128-77-68(120-39(4)94)59(104)56(101)46(29-91)122-77)62(107)69(130-74-63(108)64(44(97)32-116-74)126-79-70(109)88(113,35-92)36-119-79)78(124-47)131-80(111)87-25-23-81(5,6)27-41(87)40-16-1 1881.88 BXGC0015441 n.a C15H24O UFBLHNHPWIIREM-LTNMDHOVSA-N CC(=CCC/C(=C/1\CC[C@@]2([C@H](C1)O2)C)/C)C InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)13-8-9-15(4)14(10-13)16-15/h6,14H,5,7-10H2,1-4H3/b13-12+/t14-,15+/m0/s1 220.18 BXGC0015442 n.a C42H62O16 KEIFOIQHFNUSQE-LSPCXFAPSA-N O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@H]2C(=O)C=C2[C@@]1(C)CC[C@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-27(48)28(26(47)30(58-35)33(51)52)56-34-25(46)23(44)24(45)29(57-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 822.4 BXGC0015443 N-Methylatalaphylline C24H27NO4 ISJBDHUGVDBULE-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1n(C)c1c(c2=O)cccc1O)O)C InChI=1S/C24H27NO4/c1-13(2)9-11-16-21-19(24(29)17(22(16)27)12-10-14(3)4)23(28)15-7-6-8-18(26)20(15)25(21)5/h6-10,26-27,29H,11-12H2,1-5H3 1,3,5-trihydroxy-10-methyl-2,4-bis(3-methylbut-2-enyl)acridin-9-one 393.19 15286416 CHEMBL4163976 BXGC0015444 n.a C34H30O7 BIBTVABFCFGSIJ-JLVIMGNISA-N O=C(OC[C@H](CC(=O)c1c2OC(C)(C)C=Cc2c2c(c1O)c(cc(=O)o2)c1ccccc1)C)/C=C/c1ccccc1 InChI=1S/C34H30O7/c1-21(20-39-27(36)15-14-22-10-6-4-7-11-22)18-26(35)30-31(38)29-25(23-12-8-5-9-13-23)19-28(37)40-32(29)24-16-17-34(2,3)41-33(24)30/h4-17,19,21,38H,18,20H2,1-3H3/b15-14+/t21-/m0/s1 550.2 BXGC0015445 n.a C31H52O2 ISALEXQURCJBTI-GOUJMKNKSA-N CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H]([C@H]2C)OC(=O)C)C)C)C InChI=1S/C31H52O2/c1-20(2)9-8-10-21(3)24-13-15-29(7)27-12-11-25-22(4)26(33-23(5)32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h20-22,24-27H,8-19H2,1-7H3/t21-,22+,24-,25-,26+,27-,28-,29+,30-,31+/m1/s1 456.4 BXGC0015446 Genkwanin 5-glucoside C22H22O10 QLZMOQILAYMPIF-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 11293760 BXGC0015447 n.a C24H22O14 QZAFEVNTQOYYPS-MYGLTJDJSA-N O=C(O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C24H22O14/c25-13-5-1-11(9-15(13)27)3-7-17(29)37-21(23(33)34)19(31)20(32)22(24(35)36)38-18(30)8-4-12-2-6-14(26)16(28)10-12/h1-10,19-22,25-28,31-32H,(H,33,34)(H,35,36)/t19-,20-,21-,22+/m0/s1 534.1 BXGC0015448 n.a C18H18O4 HAXYQNFQUDHACW-CQSZACIVSA-N COC(=O)C[C@H]1CC=CC(=O)C1=C(C=Cc1ccccc1)O InChI=1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/t14-/m1/s1 298.12 BXGC0015449 Cylindrocyclophane F4 C36H52Cl4O4 QZEVGBIFKZJWPF-KBJUPQRZSA-N ClC(CCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(c2)O)[C@H](CCCC[C@@H](Cc2cc(c1c(O)c2)O)C)CCCC(Cl)Cl)Cl InChI=1S/C36H52Cl4O4/c1-23-9-3-5-11-27(13-7-15-33(37)38)36-31(43)21-26(22-32(36)44)18-24(2)10-4-6-12-28(14-8-16-34(39)40)35-29(41)19-25(17-23)20-30(35)42/h19-24,27-28,33-34,41-44H,3-18H2,1-2H3/t23-,24-,27+,28+/m0/s1 688.26 46939503 CHEMBL1224864 BXGC0015450 n.a C15H24 QMAYBMKBYCGXDH-RBSFLKMASA-N CC1=C[C@H]2[C@H](CC1)C(=CC[C@@H]2C(C)C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m1/s1 (1R,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene 204.19 BXGC0015451 Maplexin B C13H16O9 RLDCPODFUAIPRT-LUTQBAROSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C13H16O9/c14-3-9-12(11(19)8(17)4-21-9)22-13(20)5-1-6(15)10(18)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1 [(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 316.08 56835118 CHEMBL1933680 BXGC0015452 n.a C21H24O12 YYELUJGOTWMDNG-CBHOWOPOSA-N OCCc1ccc(c(c1)O)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O12/c22-4-3-9-1-2-14(11(23)5-9)32-21-19(29)18(28)17(27)15(33-21)8-31-20(30)10-6-12(24)16(26)13(25)7-10/h1-2,5-7,15,17-19,21-29H,3-4,8H2/t15-,17-,18+,19-,21-/m0/s1 468.13 BXGC0015453 Rhamnetin 3-galactoside C22H22O12 PHEWILLIAJUBQE-AJSGNWPESA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)C(C([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18?,19?,22-/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 44259577 BXGC0015454 Strongylastanol C30H52O ISMRCQPYIOMHBM-JHLRFVRYSA-N CCC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)CC InChI=1S/C30H52O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h21-28,31H,3,7-19H2,1-2,4-6H3/t21-,22-,23+,24+,25+,26-,27+,28+,29+,30-/m1/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 428.4 101600146 BXGC0015455 (S)-2-(1-Phenylallyl)Benzene-1,4-Diol C15H14O2 YWLDSNVXQNBZKU-ZDUSSCGKSA-N C=C[C@H](c1cc(O)ccc1O)c1ccccc1 InChI=1S/C15H14O2/c1-2-13(11-6-4-3-5-7-11)14-10-12(16)8-9-15(14)17/h2-10,13,16-17H,1H2/t13-/m0/s1 2-[(1S)-1-phenylprop-2-enyl]benzene-1,4-diol 226.1 24769835 CHEMBL403074 BXGC0015456 n.a C20H18NO5 VFCGRXCCUHLLIP-INIZCTEOSA-N COc1c(OC)ccc2c1c[n+]1C[C@H](O)c3c(c1c2)cc1c(c3)OCO1 InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1/t16-/m0/s1 352.12 BXGC0015457 LINALYL ANTHRANILATE C17H23NO2 WHIJSULEEDNKPD-UHFFFAOYSA-N C=CC(OC(=O)c1ccccc1N)(CCC=C(C)C)C InChI=1S/C17H23NO2/c1-5-17(4,12-8-9-13(2)3)20-16(19)14-10-6-7-11-15(14)18/h5-7,9-11H,1,8,12,18H2,2-4H3 3,7-dimethylocta-1,6-dien-3-yl 2-aminobenzoate 273.17 23535 CHEMBL3185660 BXGC0015458 n.a C27H38O5 GKCQTPZPJOJIQY-WOIGANAZSA-N OC(=O)CC[C@@H]1C(=C(C)C)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)C(=O)c1cc(O)cc(c1O)C)C InChI=1S/C27H38O5/c1-15(2)19-7-9-22-26(5,21(19)8-10-23(29)30)12-11-17(4)27(22,6)25(32)20-14-18(28)13-16(3)24(20)31/h13-14,17,21-22,28,31H,7-12H2,1-6H3,(H,29,30)/t17-,21+,22-,26-,27-/m0/s1 442.27 BXGC0015459 n.a C26H42O8 BBPRFNXIOUCRLL-WFNPIVJSSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@H]3[C@@](C2)(C)[C@H]2CC[C@H]4[C@H]([C@]2(CC3)[C@@H](O)C4=C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H42O8/c1-12-14-5-6-17-25(4)10-13(33-23-20(30)19(29)18(28)15(11-27)34-23)9-24(2,3)16(25)7-8-26(17,21(12)31)22(14)32/h13-23,27-32H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18-,19+,20-,21+,22-,23-,25+,26+/m1/s1 482.29 BXGC0015460 rubianoside II C36H60O8 XXLKHIOYFWRVBV-ZWENIOPQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@H]2C3=CC[C@]3([C@@]2(C)CC[C@@]2([C@@H]3[C@H](O)C[C@H]2C(C)C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O8/c1-18(2)20-15-22(39)30-34(20,6)13-14-35(7)26-19(9-12-36(30,35)8)33(5)11-10-25(32(3,4)24(33)16-21(26)38)44-31-29(42)28(41)27(40)23(17-37)43-31/h9,18,20-31,37-42H,10-17H2,1-8H3/t20-,21-,22+,23+,24-,25-,26-,27+,28-,29+,30-,31-,33+,34-,35-,3 (2R,3R,4S,5S,6R)-2-[[(1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 620.43 101243334 BXGC0015461 n.a C53H86O24 DTQGSXNBQHVJOM-CDVOCIRXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@](O4)(O)CC[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C53H86O24/c1-21(19-69-47-41(63)39(61)35(57)23(3)70-47)9-14-53(67)22(2)34-30(77-53)16-29-27-8-7-25-15-26(10-12-51(25,5)28(27)11-13-52(29,34)6)71-49-43(65)45(37(59)32(18-55)73-49)76-50-44(66)46(38(60)33(74-50)20-68-24(4)56)75-48-42(64)40(62)36(58)3 1106.55 BXGC0015462 Latifolol C42H32O10 LSXNDESCRJSFBR-LCCNWPCHSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)c3c(c1)O[C@@H]([C@H]3c1cc(O)cc(c1)O)c1ccc(cc1O)O)c(O)cc(c2)/C=C/c1ccc(cc1)O InChI=1S/C42H32O10/c43-26-7-3-21(4-8-26)1-2-22-13-33(49)39-35(14-22)51-41(23-5-9-27(44)10-6-23)37(39)25-17-34(50)40-36(18-25)52-42(31-12-11-28(45)20-32(31)48)38(40)24-15-29(46)19-30(47)16-24/h1-20,37-38,41-50H/b2-1+/t37-,38-,41+,42+/m0/s1 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol 696.2 5318947 BXGC0015463 1,16-Hexadecanediol C16H34O2 GJBXIPOYHVMPQJ-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCO InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2 hexadecane-1,16-diol 258.26 82184 CHEMBL448715 BXGC0015464 n.a C16H14N2O3 IADMIUYBUNCODN-UHFFFAOYSA-N COc1cc2c(cc1OC)c1c3n2C(=O)CCc3ncc1 InChI=1S/C16H14N2O3/c1-20-13-7-10-9-5-6-17-11-3-4-15(19)18(16(9)11)12(10)8-14(13)21-2/h5-8H,3-4H2,1-2H3 282.1 BXGC0015465 n.a C17H19NO5 ZSTPNQLNQBRLQF-GKSQQYPGSA-N CO[C@@H]1C=C[C@]23[C@H](C1)N(C[C@H]2O)[C@H](c1c3cc2OCOc2c1)O InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15-,16+,17+/m1/s1 317.13 BXGC0015466 cassaine C24H39NO4 GMHWATCMBXIANN-IOJUAHGHSA-N CN(CCOC(=O)/C=C/1\CC[C@H]2[C@H]([C@H]1C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate 405.29 5281267 CHEMBL2010022 BXGC0015467 7alpha,22S-Dihydroxysitosterol C29H50O3 NZSAHCYFUVNLPX-VYNSOXFUSA-N CC[C@@H](C(C)C)C[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)O InChI=1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,25+,26+,27-,28-,29+/m0/s1 (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 446.38 11004815 CHEMBL468237 BXGC0015468 n.a C30H38O8 OHXDPXPZNDUNMG-PDHIKYSRSA-N CC(=CC[C@H](C(=C)C)Cc1c2O[C@H](c3ccc(cc3O)O)[C@H](C(=O)c2c(c(c1O)CCC(O)(C)C)O)O)C InChI=1S/C30H38O8/c1-15(2)7-8-17(16(3)4)13-21-24(33)20(11-12-30(5,6)37)25(34)23-26(35)27(36)29(38-28(21)23)19-10-9-18(31)14-22(19)32/h7,9-10,14,17,27,29,31-34,36-37H,3,8,11-13H2,1-2,4-6H3/t17-,27-,29+/m0/s1 526.26 BXGC0015469 Sibiricaphenone C20H28O11 FOOOHAFYCMYYBP-QLDOSHOCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C20H28O11/c1-8(22)10-3-5-11(6-4-10)29-20-18(16(26)14(24)12(7-21)30-20)31-19-17(27)15(25)13(23)9(2)28-19/h3-6,9,12-21,23-27H,7H2,1-2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]ethanone 444.16 5321295 BXGC0015470 n.a C21H22O6 GAIYJSQKRRARSH-VXOKYEDTSA-N C=CC[C@]12C=C(OC)C(=O)C(=C1O[C@H]([C@@H]2C)c1ccc2c(c1)OCO2)OC InChI=1S/C21H22O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9-10,12,18H,1,8,11H2,2-4H3/t12-,18+,21+/m0/s1 370.14 BXGC0015471 Flavaspidic acid AB C22H26O8 PPRFIMGXDRYLGD-UHFFFAOYSA-N CCCC(=O)c1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C)(C)C)c(c(c1O)C)O InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h25-29H,6-8H2,1-5H3 2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one 418.16 25096977 BXGC0015472 Abyssinoflavanone Vi C22H20O5 MXJNLOCPZJNQMY-IBGZPJMESA-N CC(=CCc1cc(cc2c1occ2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C22H20O5/c1-12(2)3-4-13-7-15(8-14-5-6-26-22(13)14)19-11-18(25)21-17(24)9-16(23)10-20(21)27-19/h3,5-10,19,23-24H,4,11H2,1-2H3/t19-/m0/s1 (2S)-5,7-dihydroxy-2-[7-(3-methylbut-2-enyl)-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one 364.13 16737096 50212389 CHEMBL389650 BXGC0015473 Asterin C25H33Cl2N5O6 MUWSKAXEQCKXQN-KJRKMCEKSA-N CCC(C(=O)[C@@]([C@@H](C(=O)C(c1ccccc1)C=N)O)(N(C(=O)[C@H]1NC[C@H](C1Cl)Cl)C(=O)C(CC)N)C=O)N InChI=1S/C25H33Cl2N5O6/c1-3-16(29)21(35)25(12-33,22(36)20(34)14(10-28)13-8-6-5-7-9-13)32(23(37)17(30)4-2)24(38)19-18(27)15(26)11-31-19/h5-10,12,14-19,22,28,31,36H,3-4,11,29-30H2,1-2H3/t14?,15-,16?,17?,18?,19+,22-,25+/m1/s1 (2R,4R)-N-(2-aminobutanoyl)-N-[(4S,5S)-7-amino-5-formyl-4-hydroxy-1-imino-3,6-dioxo-2-phenylnonan-5-yl]-3,4-dichloropyrrolidine-2-carboxamide 569.18 177855 BXGC0015474 prestegane B C20H22O6 IDASJTBLBSIWHG-LSDHHAIUSA-N COc1ccc(cc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)O)OC InChI=1S/C20H22O6/c1-24-18-5-3-12(9-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-19(25-2)17(22)10-13/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 (3R,4R)-3,4-bis[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one 358.14 146425 BXGC0015475 n.a C18H30N8O8 VMULEITVZASJMA-MAPXQVSGSA-N N=CNCC(=O)N([C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=N)O)CO)NC1=N[C@H]2[C@H](N1)C(=O)N(C[C@H]2O)C)C InChI=1S/C18H30N8O8/c1-25-4-7(28)10-11(16(25)31)23-18(22-10)24-15-12(26(2)9(29)3-21-6-19)13(30)14(34-17(20)32)8(5-27)33-15/h6-8,10-15,27-28,30H,3-5H2,1-2H3,(H2,19,21)(H2,20,32)(H2,22,23,24)/t7-,8+,10-,11+,12-,13-,14+,15-/m1/s1 486.22 BXGC0015476 n.a C30H48O4 VVWRIMSHBALFKN-PIOKQBTHSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@H]2C[C@@](CC1)(C)C(=O)O)C)C)C InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22-,23-,25-,26-,27-,28-,29+,30-/m0/s1 472.36 BXGC0015477 NSC635112 C29H36O2 ISSPUSZYYOWQJE-LBGGBEFWSA-N CC1(C)/C=C/C[C@@]2(C)Oc3ccccc3C[C@@H]2CC[C@@]2([C@@H](C1)Cc1ccccc1O2)C InChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3/b15-9+/t23-,24+,28+,29+/m0/s1 416.27 10938621 BXGC0015478 1-(p-Hydroxyphenyl)glyoxal 2-oxime C8H7NO3 QIMBQAFHVVTXTD-UITAMQMPSA-N O/N=C\C(=O)c1ccc(cc1)O InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5- (2Z)-2-hydroxyimino-1-(4-hydroxyphenyl)ethanone 165.04 6412242 BXGC0015479 n.a C26H22O15 PIAVWKNSDNBFSQ-QAAFULBCSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O InChI=1S/C26H22O15/c27-9-3-8-14(4-10(9)28)40-15-5-11(29)17(22(35)18(15)19(8)32)25-24(37)23(36)21(34)16(41-25)6-39-26(38)7-1-12(30)20(33)13(31)2-7/h1-5,16,21,23-25,27-31,33-37H,6H2/t16-,21-,23+,24-,25+/m1/s1 574.1 BXGC0015480 n.a C58H85N13O16S JDWGXVXQFARQIG-HEHXZWNGSA-N NCCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=NCC(=N[C@H](C(=N[C@H](C(=N)O)CCSC)O)CC(C)C)O)O)Cc1ccc(cc1)O)O)Cc1ccccc1)O)[C@H](O)C)O)N=C([C@H]1CCCN1C(=O)[C@@H](N=C([C@@H](N=C([C@@H]1CCC(=N1)O)O)C)O)CC(=O)O)O InChI=1S/C58H85N13O16S/c1-31(2)26-40(54(83)65-37(49(60)78)22-25-88-5)64-46(75)30-61-51(80)41(28-35-16-18-36(73)19-17-35)67-55(84)42(27-34-12-7-6-8-13-34)68-57(86)48(33(4)72)70-53(82)38(14-9-10-23-59)66-56(85)44-15-11-24-71(44)58(87)43(29-47(76)77)69-50(79 1251.6 BXGC0015481 7-dehydrostigmasterol C29H46O OQMZNAMGEHIHNN-ZIJHXTSPSA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1 (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 410.35 20843308 BXGC0015482 Papyriogenin G C30H44O4 GGPUTPVILFAMBK-WWDUYRIUSA-N O[C@@H]1[C@H]2OC(=O)[C@@]32CC[C@@]2(C(=C3CC1(C)C)C=C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C InChI=1S/C30H44O4/c1-25(2)16-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,7)28(17,6)14-15-30(18)23(22(25)32)34-24(30)33/h8-9,19-23,31-32H,10-16H2,1-7H3/t19-,20+,21+,22+,23+,27-,28+,29+,30-/m0/s1 468.32 101967008 BXGC0015483 3-epi-beta-Amyrin C30H50O FSLPMRQHCOLESF-ACUMZOKISA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24-,25+,27-,28+,29-,30-/m1/s1 (3R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 426.39 12358389 CHEMBL461182 BXGC0015484 (24S)-24-Propylcholesta-5-ene-3beta-ol C30H52O KLEXDBGYSOIREE-UIFQYPGESA-N CCC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C30H52O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,20-22,24-28,31H,7-10,12-19H2,1-6H3/t21-,22+,24+,25+,26-,27+,28+,29+,30-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5-propan-2-yloctan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 428.4 15976101 BXGC0015485 25(R)-3-Oxo-24-methylenecycloartan-26-ol C31H50O2 OKILVWSNJYSCMZ-IUNBOQICSA-N OCC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3/t21-,22?,23-,24+,25+,28-,29+,30-,31+/m1/s1 454.38 10623623 BXGC0015486 Peperphilippinin II C19H18O6 DVKRBDZWNSHISF-UONOGXRCSA-N O=C1OC[C@@H]([C@H]1Cc1ccc(c(c1)O)O)Cc1ccc2c(c1)OCO2 InChI=1S/C19H18O6/c20-15-3-1-12(7-16(15)21)6-14-13(9-23-19(14)22)5-11-2-4-17-18(8-11)25-10-24-17/h1-4,7-8,13-14,20-21H,5-6,9-10H2/t13-,14+/m0/s1 (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one 342.11 17754954 BXGC0015487 Mulberroside C C24H26O9 OHVJCFZJKPEJRL-BOWLQXBNSA-N Oc1cc(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)cc(c1)c1oc2c(c1)cc1c(c2)OC(C(C1)O)(C)C InChI=1S/C24H26O9/c1-24(2)20(27)7-12-3-11-6-17(32-18(11)9-19(12)33-24)13-4-14(25)8-15(5-13)31-23-22(29)21(28)16(26)10-30-23/h3-6,8-9,16,20-23,25-29H,7,10H2,1-2H3/t16-,20?,21+,22-,23+/m1/s1 (2S,3R,4S,5R)-2-[3-hydroxy-5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)phenoxy]oxane-3,4,5-triol 458.16 190453 BXGC0015488 arenarine c C14H12N2O2 SNGVLDNQSXBDPZ-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1C(=O)C InChI=1S/C14H12N2O2/c1-8(17)13-14-11(5-6-15-13)10-4-3-9(18-2)7-12(10)16-14/h3-7,16H,1-2H3 1-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)ethanone 240.09 188439 CHEMBL1957115 BXGC0015489 n.a C25H28O13 AMUAOTIJXYEFIP-VIUVDTKASA-N OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(OC)c(cc2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17-,20-,22+,23-,25-/m1/s1 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one 536.15 57390787 CHEMBL1945736 BXGC0015490 n.a C13H24 FOFPZJOWGBADIY-LBPRGKRZSA-N CC1(C)CCC[C@H]1C1CCCCC1 InChI=1S/C13H24/c1-13(2)10-6-9-12(13)11-7-4-3-5-8-11/h11-12H,3-10H2,1-2H3/t12-/m0/s1 180.19 BXGC0015491 4alpha,14-Dimethyl-5alpha-stigmast-9(11)-en-3beta-ol C31H54O LIFKAAHZMQCHLG-NFDVQTHOSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C31H54O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h15,20-25,27-28,32H,9-14,16-19H2,1-8H3/t21-,22+,23-,24-,25+,27-,28+,29+,30-,31+/m1/s1 (3S,4S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 442.42 101630496 BXGC0015492 Alcesefoliside C33H40O20 HKNBJSRIYRDSLB-MIORVHIISA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-, 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one 756.21 11828754 CHEMBL444468 BXGC0015493 n.a C22H35NO HTVILJWNNLIWMP-IJDPAOOOSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C22H35NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h13-14,17-20,23H,5-12H2,1-4H3/t14-,17-,18+,19-,20-,21-,22+/m0/s1 329.27 BXGC0015494 Lysianadioic Acid C8H13N3O4 FQUBLGQMXQHASY-DJWKRKHSSA-N NC(=N)NCC/C=C(\C(=O)O)/CC(=O)O InChI=1S/C8H13N3O4/c9-8(10)11-3-1-2-5(7(14)15)4-6(12)13/h2H,1,3-4H2,(H,12,13)(H,14,15)(H4,9,10,11)/b5-2- (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid 215.09 25110755 50233004 CHEMBL253846 BXGC0015495 Proscillaridin C30H42O8 MYEJFUXQJGHEQK-VHQBXUGUSA-N OC1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)OC([C@@H]([C@@H]1O)O)C InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24-,25-,26?,27-,28-,29+,30-/m0/s1 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 530.29 52931497 BXGC0015496 6,8-Di-C-methylluteolin 7-methyl ether C18H16O6 QDEUSJBJDJYZOM-UHFFFAOYSA-N COc1c(C)c(O)c2c(c1C)oc(cc2=O)c1ccc(c(c1)O)O InChI=1S/C18H16O6/c1-8-16(22)15-13(21)7-14(10-4-5-11(19)12(20)6-10)24-18(15)9(2)17(8)23-3/h4-7,19-20,22H,1-3H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6,8-dimethylchromen-4-one 328.09 10065066 BXGC0015497 D-phenylalanine C9H11NO2 COLNVLDHVKWLRT-MRVPVSSYSA-N N[C@@H](C(=O)O)Cc1ccccc1 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 (2R)-2-azaniumyl-3-phenylpropanoate 165.08 71567 DB02556 DPN CHEMBL379630 BXGC0015498 2-hydroxy-3-methylanthraquinone C15H10O3 RNJHIYAJJKOFIO-UHFFFAOYSA-N O=C1c2cc(O)c(cc2C(=O)c2c1cccc2)C InChI=1S/C15H10O3/c1-8-6-11-12(7-13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3 2-hydroxy-3-methylanthracene-9,10-dione 238.06 10889963 CHEMBL3896634 BXGC0015499 Euphorbiasteroid C32H40O8 SDGDWRYYHQOQOJ-XXMLZKCSSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](OC(=O)C)[C@@]1(CC[C@H]3[C@@H](/C=C(/C2=O)\C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1 552.27 15940183 CHEMBL1437184 BXGC0015500 kinetin C10H9N5O AXUWBWDLAWSZPB-UHFFFAOYSA-N C1=NC(=NCc2ccco2)C2C(=NC=N2)N1 InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6,8H,4H2,(H,11,12,13,14,15) N-(furan-2-ylmethyl)-5H-purin-6-amine 215.08 135754537 BXGC0015501 n.a C15H14O5 DIDKWDDDUNDCBA-AWEZNQCLSA-N Oc1ccc(c(c1)O)[C@@H]1CCc2c(O1)cc(cc2O)O InChI=1S/C15H14O5/c16-8-1-2-10(12(18)5-8)14-4-3-11-13(19)6-9(17)7-15(11)20-14/h1-2,5-7,14,16-19H,3-4H2/t14-/m0/s1 274.08 BXGC0015502 Asarylalkohol C9H12O4 QUPHIMRKLSEULX-UHFFFAOYSA-N COc1cc(OC)c(cc1OC)O InChI=1S/C9H12O4/c1-11-7-5-9(13-3)8(12-2)4-6(7)10/h4-5,10H,1-3H3 2,4,5-trimethoxyphenol 184.07 12445134 BXGC0015503 Chaenomic acid E C18H32O6 BHWUKOCNOLCGLB-OAEUSZHOSA-N CC[C@@H]([C@@H]1C[C@@H]([C@@H](O1)/C=C/[C@H](CCCCCCCC(=O)O)O)O)O InChI=1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16-,17-/m0/s1 (E,9S)-9-hydroxy-11-[(2S,3S,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid 344.22 102339348 BXGC0015504 lupeol caffeate C39H56O4 NIKLINODNHPPMX-HBWVHPEESA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)/C=C/c1ccc(c(c1)O)O InChI=1S/C39H56O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23,26-27,30-32,34,40-41H,1,11,13,15-22H2,2-8H3/b14-10+/t26-,27+,30-,31+,32-,34+,36+,37 [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 588.42 12149208 BXGC0015505 n.a C29H48O3 CIBBJGAKYYGAAG-BCEFRXMFSA-N O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@H]3CC[C@@]32O[C@@]3(C)[C@H]([C@H]([C@H](C(C)C)C)C)O)C)C1)C InChI=1S/C29H48O3/c1-17(2)18(3)19(4)25(31)28(7)29(32-28)15-12-24-22-9-8-20-16-21(30)10-13-26(20,5)23(22)11-14-27(24,29)6/h8,17-19,21-25,30-31H,9-16H2,1-7H3/t18-,19-,21+,22+,23+,24-,25-,26-,27-,28-,29-/m0/s1 444.36 BXGC0015506 Normorphine C16H17NO3 ONBWJWYUHXVEJS-PEAXOMLKSA-N O[C@H]1C=CC2[C@@]34C1Oc1c4c(C[C@H]2NCC3)ccc1O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9?,10-,12+,15?,16+/m1/s1 (4R,7S,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 271.12 118701642 BXGC0015507 2-methylallyl alcohol C4H8O BYDRTKVGBRTTIT-UHFFFAOYSA-N CC(=C)CO InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3 2-methylprop-2-en-1-ol 72.06 10557 BXGC0015508 Isopentyl 8-methylnon-6-enoate C15H28O2 YWFMHFBFSKQAMK-VQHVLOKHSA-N CC(CCOC(=O)CCCC/C=C/C(C)C)C InChI=1S/C15H28O2/c1-13(2)9-7-5-6-8-10-15(16)17-12-11-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3/b9-7+ 3-methylbutyl (E)-8-methylnon-6-enoate 240.21 91695620 BXGC0015509 Sarcovaging A C28H48N2O3 DYGGJZQCTQNOMK-VLBQUPBISA-N C/C=C(/C(=N[C@H]1[C@@H](O)CC2(C([C@H]1O)CCC1C2CCC2(C1CCC2C(N(C)C)C)C)C)O)\C InChI=1S/C28H48N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,17-25,31-32H,9-15H2,1-7H3,(H,29,33)/b16-8+/t17?,18?,19?,20?,21?,22?,23-,24-,25+,27?,28?/m0/s1 (E)-N-[(2S,3S,4R)-17-[1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 460.37 5321126 BXGC0015510 4-[(3-O,4-O,6-O-Triacetyl-beta-D-glucopyranosyl)oxy]-2,6-dihydroxybenzoic acid C19H22O13 DUMGUBGOMIWXTN-OAIGWWADSA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O InChI=1S/C19H22O13/c1-7(20)28-6-13-16(29-8(2)21)17(30-9(3)22)15(25)19(32-13)31-10-4-11(23)14(18(26)27)12(24)5-10/h4-5,13,15-17,19,23-25H,6H2,1-3H3,(H,26,27)/t13-,15-,16-,17-,19-/m1/s1 4-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid 458.11 100998033 BXGC0015511 3-O-Acetyl-8-O-demethylmaritidine C18H21NO4 PYDMGSCBOZAZJX-BVGQSLNGSA-N COc1cc2c(cc1O)CN1[C@@H]3[C@@]2(C=C[C@H](C3)OC(=O)C)CC1 InChI=1S/C18H21NO4/c1-11(20)23-13-3-4-18-5-6-19(17(18)8-13)10-12-7-15(21)16(22-2)9-14(12)18/h3-4,7,9,13,17,21H,5-6,8,10H2,1-2H3/t13-,17+,18+/m1/s1 315.15 52937473 BXGC0015512 n.a C32H40O16 ITAQGRSJJGHHKP-QHINIFMUSA-N OC[C@@H]1O[C@H](OC2=C[C@]3(C)C(=C(C2=O)C)C[C@H]2[C@]45[C@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H40O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t15-,16-,19-,20+,21-,22+,23-,24-,25+, 680.23 BXGC0015513 n.a C21H20O6 GRODRRJBLWFRFZ-WNLSXJKCSA-N COc1ccc(cc1O)/C=C/1\[C@H](COC1=O)Cc1ccc2c(c1)OCCO2 InChI=1S/C21H20O6/c1-24-18-4-2-14(10-17(18)22)9-16-15(12-27-21(16)23)8-13-3-5-19-20(11-13)26-7-6-25-19/h2-5,9-11,15,22H,6-8,12H2,1H3/b16-9+/t15-/m0/s1 368.13 BXGC0015514 n.a C11H8O2 FRTIRZDYHKNXHV-LHLIQPBNSA-N C#CC#CC=C=C[C@@H]1CCC(=O)O1 InChI=1S/C11H8O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h1,5,7,10H,8-9H2/t6-,10-/m1/s1 172.05 BXGC0015515 3',5-Di(propionyloxy)-3,4',6,7-tetramethoxyflavone C25H26O10 XSZOOYSZBJIXTE-UHFFFAOYSA-N CCC(=O)Oc1cc(ccc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC(=O)CC)OC InChI=1S/C25H26O10/c1-7-18(26)33-15-11-13(9-10-14(15)29-3)22-25(32-6)21(28)20-16(34-22)12-17(30-4)23(31-5)24(20)35-19(27)8-2/h9-12H,7-8H2,1-6H3 [2-methoxy-5-(3,6,7-trimethoxy-4-oxo-5-propanoyloxychromen-2-yl)phenyl] propanoate 486.15 10961939 CHEMBL518205 BXGC0015516 Echinofuran B C16H16O3 ITBIJGTUAQJEBZ-UHFFFAOYSA-N CC(=CCCc1coc(c1)C1=CC(=O)C=CC1=O)C InChI=1S/C16H16O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-10H,3,5H2,1-2H3 2-[4-(4-methylpent-3-enyl)furan-2-yl]cyclohexa-2,5-diene-1,4-dione 256.11 13850221 BXGC0015517 (2aS,betaR)-6,8bbeta-Dimethyl-beta-bromo-4beta,10beta-di(acetyloxy)-2abeta-hydroxy-1,2,2a,2balpha,3,4,4abeta,5,6,7,8b,9,10,10abeta-tetradecahydrocyclobuta[a]phenanthrene-6beta-ethanol 6-acetate C26H37BrO7 ASYVPSXPLASKAF-OBWTZDJZSA-N CC(=O)OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)C[C@@H](OC(=O)C)[C@H]2[C@]1(O)CC2)Br InChI=1S/C26H37BrO7/c1-14(28)32-13-23(27)24(4)8-6-18-17(11-24)20(33-15(2)29)10-22-25(18,5)12-21(34-16(3)30)19-7-9-26(19,22)31/h6,17,19-23,31H,7-13H2,1-5H3/t17-,19+,20-,21-,22+,23+,24+,25+,26-/m1/s1 540.17 15385758 BXGC0015518 n.a C32H44O7 SYXKKJDQNXPUSI-QOIHGNKFSA-N CCCCC/C=C/C=C\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)C)C InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13-/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1 540.31 46882992 CHEMBL1078615 BXGC0015519 1,4-Dimethylbicyclo[2.1.0]pentane C7H12 GPBOEIMNJNTXIT-UHFFFAOYSA-N CC12CCC2(C1)C InChI=1S/C7H12/c1-6-3-4-7(6,2)5-6/h3-5H2,1-2H3 1,4-dimethylbicyclo[2.1.0]pentane 96.09 557086 BXGC0015520 alloaromadendrene C15H24 ITYNGVSTWVVPIC-NSIINPIOSA-N CC1CC[C@@H]2[C@H]1[C@@H]1[C@@H](C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10?,11-,12-,13-,14-/m0/s1 (1aS,4aR,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 91746537 BXGC0015521 Gelsevirine C21H24N2O3 SSSCMFCWHWCCEH-MTYPYGCKSA-N CON1c2ccccc2[C@]2(C1=O)[C@@H]1OC[C@@H]3[C@@H]4[C@H]2[C@@]([C@@H]3C1)(C=C)CN4C InChI=1S/C21H24N2O3/c1-4-20-11-22(2)17-12-10-26-16(9-14(12)20)21(18(17)20)13-7-5-6-8-15(13)23(25-3)19(21)24/h4-8,12,14,16-18H,1,9-11H2,2-3H3/t12-,14+,16+,17+,18-,20-,21-/m0/s1 352.18 14217344 CHEMBL515314 BXGC0015522 escin Ib C55H86O24 AXNVHPCVMSNXNP-JVDJOBJGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(6 (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3, 1130.55 102004824 BXGC0015523 Bilobanol C15H22O2 SNMIMWYZCXBQQW-SFVWDYPZSA-N CC(Cc1occ(c1)[C@H]1CC=C(C(C1)O)C)C InChI=1S/C15H22O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12,15-16H,5-6,8H2,1-3H3/t12-,15?/m0/s1 (5S)-2-methyl-5-[5-(2-methylpropyl)furan-3-yl]cyclohex-2-en-1-ol 234.16 5315456 BXGC0015524 n.a C43H65NO7 DCBUZOVCNASVLD-UFEHTTNFSA-N C=C1CCCC2=NC[C@H]([C@@H](C[C@]32CCC(=C([C@H]3/C=C(\C)/[C@@H](C[C@@H]2O[C@@]3(O[C@]4(O[C@H](C1)CC[C@]4(C)O)CC3)C[C@H]2C)O)C)[C@H]1OC(=O)[C@@H](C1)C)C)C InChI=1S/C43H65NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19,27-30,32,34-37,45,47H,1,9-18,20-24H2,2-8H3/b26-19+/t27-,28-,29-,30 707.48 BXGC0015525 n.a C15H26O2 XLVSKPCUSVQGDB-BPLDGKMQSA-N C=C1CCC[C@]2([C@@]1(O)C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H26O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h12,16-17H,1,5-10H2,2-4H3/t12-,14-,15-/m1/s1 238.19 BXGC0015526 16-Epi-voacarpine C21H24N2O4 ZROBSNVANUBAJZ-UHFFFAOYSA-N CC=C1CN2C3C(C1CC2(O)c1c(C3)c2c([nH]1)cccc2)(CO)C(=O)OC InChI=1S/C21H24N2O4/c1-3-12-10-23-17-8-14-13-6-4-5-7-16(13)22-18(14)21(23,26)9-15(12)20(17,11-24)19(25)27-2/h3-7,15,17,22,24,26H,8-11H2,1-2H3 368.17 5317127 BXGC0015527 (+)-2beta-Hydroxyaphylline C15H24N2O2 DFYHVSRWEQLWAJ-HTOAHKCRSA-N O[C@H]1CCC[C@@H]2N1C(=O)[C@H]1C[C@@H]2CN2[C@@H]1CCCC2 InChI=1S/C15H24N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h10-14,18H,1-9H2/t10-,11+,12+,13-,14+/m1/s1 264.18 101936029 BXGC0015528 (R)-2-Methylbutanoate C5H10O2 WLAMNBDJUVNPJU-SCSAIBSYSA-N C[C@@H](C(=O)O)CC InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1 (2R)-2-methylbutanoic acid 102.07 6950479 DB03741 50412188 CHEMBL1162483 BXGC0015529 Obovator C18H18O3 OPGPFZQBCIAFLI-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1cc(CC=C)cc(c1O)O InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2 5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol 282.13 100771 CHEMBL491809 BXGC0015530 Baccatin I C32H44O13 NHMSEMKTDAYSGW-PKPADJJUSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)C)[C@@H]3C4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(43-18(5)36)28-31(10,23(41-16(3)34)12-24(42-17(4)35)32(28)13-39-32)29(45-20(7)38)27(44-19(6)37)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22-,23-,24-,26+,27+,28-,29-,31+,32?/m0/s1 636.28 10211500 BXGC0015531 Pseudoaconine C25H41NO8 WZGCQIYOKDLWMF-QTIOXICHSA-N COCC12CN(CC)[C@H]3C4([C@@H]2C(OC)C3[C@@]2([C@@H]3[C@H]4C[C@@](C3O)([C@H](C2)OC)O)O)C(CC1O)OC InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12-,13?,14?,15+,16-,17?,18?,19-,20-,21?,22?,23+,24-,25?/m1/s1 483.28 37915 BXGC0015532 n.a C30H48O2 IHYMCZXESXXHQU-BIGADOPWSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC3 InChI=1S/C30H48O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-24,31H,8-9,11-14,16-18H2,1-7H3/t19-,20+,21+,22-,23+,24-,26+,27-,28+,29-,30+/m1/s1 440.37 44559120 CHEMBL462802 BXGC0015533 Apiin C26H28O14 NTDLXWMIWOECHG-YRCFQSNFSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 564.15 5280746 153268 CHEMBL1535342 BXGC0015534 Dawoensin A C26H36O8 QEMZXZKSAIPCKG-INVVOPRQSA-N CC(=O)O[C@@H]1[C@@H]2C(C)(C)[C@H](CC[C@@]2(C)[C@H]2[C@@]3([C@H]1OC(=O)C)C[C@H](C(=C)C3=O)C[C@@H]2O)OC(=O)C InChI=1S/C26H36O8/c1-12-16-10-17(30)20-25(7)9-8-18(32-13(2)27)24(5,6)21(25)19(33-14(3)28)23(34-15(4)29)26(20,11-16)22(12)31/h16-21,23,30H,1,8-11H2,2-7H3/t16-,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1 476.24 10412708 CHEMBL456521 BXGC0015535 n.a C50H74O14 QLFZZSKTJWDQOS-MRRBQMOBSA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@@]2(O)[C@@H](C=C([C@@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@@]1(C2)C=C[C@@H]([C@H](O1)C1CCCCC1)C InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31- 898.51 BXGC0015536 n.a C15H20O5 BTERVGRTNQJMQT-OLCQZNMOSA-N CC(=O)C[C@@H]([C@]12O[C@@H]2C[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C)O InChI=1S/C15H20O5/c1-7-4-11-10(9(3)14(18)19-11)6-13-15(7,20-13)12(17)5-8(2)16/h7,10-13,17H,3-6H2,1-2H3/t7-,10+,11+,12-,13+,15+/m0/s1 280.13 BXGC0015537 n.a C33H28O24 GIADMMRDAJABJM-YYDKXKLASA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)[C@]13CC(=O)[C@]([C@]4([C@@H]1c1c(C(=O)O2)cc(c(c1O4)O)O)O)(O[C@]13C(=O)O[C@H]2[C@]1(O)OC[C@@H]2O)O)O InChI=1S/C33H28O24/c34-5-13-19-18(42)21(26(51-13)55-24(43)7-1-9(35)16(40)10(36)2-7)52-25(44)8-3-11(37)17(41)20-15(8)22-29(27(45)53-19)4-14(39)31(47,32(22,48)56-20)57-30(29)28(46)54-23-12(38)6-50-33(23,30)49/h1-3,12-13,18-19,21-23,26,34-38,40-42,47-49H,4-6 808.1 BXGC0015538 Solamargine C45H73NO15 MBWUSSKCCUMJHO-ZGXDEBHDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H 867.5 73611 CHEMBL443114 BXGC0015539 n.a C13H16N2 YZWPFKGGJAECGQ-JTQLQIEISA-N CC[C@@H](c1ncc([nH]1)c1ccccc1)C InChI=1S/C13H16N2/c1-3-10(2)13-14-9-12(15-13)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,14,15)/t10-/m0/s1 200.13 BXGC0015540 (2R,3R)-Alpinone C16H14O5 QPOCKDYYXFOBCM-JKSUJKDBSA-N COc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O InChI=1S/C16H14O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1 (2R,3R)-3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 286.08 46883390 CHEMBL1081328 BXGC0015541 n.a C35H38O17 VLDHUFFYSZHMGA-OQHKEKGPSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)OC(=O)C)Oc2c3COC(=O)c3c(c3c2cc(OC)c(c3)OC)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H38O17/c1-13-30(51-34-28(40)27(39)26(38)23(10-36)50-34)29(41)32(49-14(2)37)35(48-13)52-31-17-9-21(44-4)20(43-3)8-16(17)24(25-18(31)11-45-33(25)42)15-5-6-19-22(7-15)47-12-46-19/h5-9,13,23,26-30,32,34-36,38-41H,10-12H2,1-4H3/t13-,23-,26-,27+,28- [(2S,3R,4S,5S,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate 730.21 71607539 BXGC0015542 3beta-hydroxyparthenolide C15H20O4 BBXAUSVGMAQCDJ-RCOKYBRUSA-N C/C/1=C\C[C@H](O)[C@@]2([C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)O2)C InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11-,12-,13+,15+/m0/s1 264.14 138911145 BXGC0015543 acutissimin A C56H38O31 DRHVFLXLYQESEQ-DHGKJAGISA-N O[C@H]1Cc2c(O)cc(c(c2O[C@@H]1c1ccc(c(c1)O)O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O)O InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(2 1206.14 16132408 BXGC0015544 Dichamanetin C29H24O6 WBZSDBHJYZORRP-VWLOTQADSA-N Oc1ccccc1Cc1c(O)c(Cc2ccccc2O)c(c2c1O[C@@H](CC2=O)c1ccccc1)O InChI=1S/C29H24O6/c30-22-12-6-4-10-18(22)14-20-27(33)21(15-19-11-5-7-13-23(19)31)29-26(28(20)34)24(32)16-25(35-29)17-8-2-1-3-9-17/h1-13,25,30-31,33-34H,14-16H2/t25-/m0/s1 (2S)-5,7-dihydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 468.16 181193 50079360 CHEMBL1835968 BXGC0015545 1-butyl-3,5-dimethylbenzene C12H18 GINMJHHVPMUMGK-UHFFFAOYSA-N CCCCc1cc(C)cc(c1)C InChI=1S/C12H18/c1-4-5-6-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3 1-butyl-3,5-dimethylbenzene 162.14 528693 BXGC0015546 n.a C22H27NO5 JFTZECKIHZVYRN-UHFFFAOYSA-N COc1c(OC)cc(c2c1c1ccc(c(c1cc2)OC)OC)CCN(=O)(C)C InChI=1S/C22H27NO5/c1-23(2,24)12-11-14-13-19(26-4)22(28-6)20-15(14)7-8-17-16(20)9-10-18(25-3)21(17)27-5/h7-10,13H,11-12H2,1-6H3 385.19 BXGC0015547 humantendine C19H22N2O4 FLDAHLDTMBMPJD-PPQQRTJISA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3[C@@H]([C@H]2OC[C@H]13)O)CC InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15-,16+,17-,19+/m1/s1 342.16 44584549 CHEMBL478744 BXGC0015548 Isoaloeresin D C29H32O11 OUGNWRCWQLUXHX-SSJBJWSWSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(OC)cc(c2c1oc(C[C@@H](O)C)cc2=O)C InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21+,25+,26-,28-,29+/m0/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2S)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 556.19 76332505 CHEMBL3120498 BXGC0015549 bullatacin C37H66O7 MBABCNBNDNGODA-GFHFLBMRSA-N CCCCCCCCCC[C@H](C1CC[C@@H](O1)C1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33?,34+,35+,36?/m0/s1 (2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2R)-5-[(2R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 118701178 BXGC0015550 Aspochalasin J C24H35NO4 HXVGXVHKKDWYHZ-CEEOZWHRSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CCC[C@@H](/C=C/C(=O)O2)O)C)O)C InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)29-24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18+,19+,20+,22+,24-/m1/s1 401.26 21576439 CHEMBL480287 BXGC0015551 n.a C18H20O5 KVBOXPUNLWXDCR-IRMRGROASA-N C/C=C(\C(=O)O[C@H]1[C@@H](Oc2c1cc(O)c(c2)C(=O)C)C(=C)C)/C InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-14(20)12(11(5)19)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3/b10-6-/t16-,17+/m0/s1 316.13 BXGC0015552 4beta,5beta-Epoxyxanthatin-1alpha,4alpha-end-peroxide C15H18O5 IIVUOUVARNRBJN-RBLPLQEDSA-N O=C1O[C@@H]2[C@@H](C1=C)C[C@@H]1[C@@]3([C@H](C2)C)OO[C@@](O1)(C=C3)C InChI=1S/C15H18O5/c1-8-6-11-10(9(2)13(16)17-11)7-12-15(8)5-4-14(3,18-12)19-20-15/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10+,11-,12+,14+,15+/m0/s1 278.12 100930992 BXGC0015553 orchinol C16H16O3 HOVUVTNDNLNINP-UHFFFAOYSA-N COc1cc(OC)c2c(c1)CCc1c2ccc(c1)O InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3 5,7-dimethoxy-9,10-dihydrophenanthren-2-ol 256.11 181686 BXGC0015554 wilforine C43H49NO18 ZOCKGJZEUVPPPI-ROYQUCROSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8 867.29 44583778 CHEMBL503312 BXGC0015555 Clerodin C24H34O7 CNIWQELMLPUFOS-NVSXQWMQSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CCC[C@@]12CO1)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1 [(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate 434.23 442014 CHEMBL2269422 BXGC0015556 n.a C26H36O12 NNJOUYDCJDTDEP-VBEDBJTFSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@]4(O)OC[C@]52[C@@H](C3)OC(=O)C[C@H]5C(=C)[C@H]4O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H36O12/c1-9-4-13(36-22-19(31)18(30)17(29)14(7-27)37-22)21(33)24(3)11(9)5-15-25-8-35-26(34,23(24)25)20(32)10(2)12(25)6-16(28)38-15/h4,11-15,17-23,27,29-34H,2,5-8H2,1,3H3/t11-,12-,13-,14+,15+,17+,18-,19+,20+,21+,22+,23+,24+,25+,26-/m0/s1 540.22 118729955 CHEMBL3403683 BXGC0015557 Tuberyl acetate C12H20O2 TUSIZTVSUSBSQI-WCQGTBRESA-N CC(=O)O[C@H]1C[C@@H](CC[C@@H]1C)C(=C)C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m0/s1 [(1S,2S,5R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate 196.15 1268040 BXGC0015558 n.a C25H36O5 AAACJXBPRRVSAV-IWOFRZIQSA-N CC(=CC(=O)O[C@H]1C(=C)[C@H]2C[C@]31CC[C@H]1[C@@]([C@]3(O)CC2)(C)CCC[C@@]1(C)C(=O)O)C InChI=1S/C25H36O5/c1-15(2)13-19(26)30-20-16(3)17-7-12-25(29)23(5)10-6-9-22(4,21(27)28)18(23)8-11-24(20,25)14-17/h13,17-18,20,29H,3,6-12,14H2,1-2,4-5H3,(H,27,28)/t17-,18-,20+,22-,23-,24+,25-/m1/s1 416.26 BXGC0015559 16-hydroxyhexadecanoate C16H32O3 UGAGPNKCDRTDHP-UHFFFAOYSA-M OCCCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1 16-hydroxyhexadecanoate 271.23 7058075 BXGC0015560 n.a C15H28O4 NJWSYBDDTXJWEX-LPXAQJHASA-N OCCC[C@@](/C=C/[C@@H](C(C)C)CCC(=O)C)(CO)O InChI=1S/C15H28O4/c1-12(2)14(6-5-13(3)18)7-9-15(19,11-17)8-4-10-16/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3/b9-7+/t14-,15+/m0/s1 272.2 BXGC0015561 n.a C15H22O2 IAEFGPNTEIJHNJ-SIDLZLFVSA-N CC/C=C/C/C=C\C[C@@H]([C@H](C/C=C\C#C)O)O InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6-,11-9-/t14-,15-/m0/s1 234.16 BXGC0015562 Brainic acid C25H22O12 IJAGKEKOJGWANE-KCBWXHRDSA-N OC(=O)/C=C/c1ccc(c2c1[C@@H](C(=O)O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C25H22O12/c26-13-4-2-11(7-15(13)28)22-20(19-10(3-6-18(30)31)1-5-14(27)23(19)37-22)25(35)36-17-9-12(24(33)34)8-16(29)21(17)32/h1-8,16-17,20-22,26-29,32H,9H2,(H,30,31)(H,33,34)/b6-3+/t16-,17-,20-,21-,22-/m1/s1 (3R,4R,5R)-5-[(2S,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid 514.11 10436502 BXGC0015563 n.a C78H124O35 PSWTYKAGISJRNR-NGTIYQMQSA-N C=C[C@](CC/C=C(/C(=O)OC[C@H]1O[C@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@@H]4[C@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@H](C2(C)C)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@H]([C@@H]2O)O)O)(C)C)[C@@H]([C@H]([C InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6, 1620.79 BXGC0015564 n.a C30H46O2 WDJWPKSFUUKJFX-CRUZSCCSSA-N OC[C@@]1(C)CC[C@]2([C@H](C1)[C@]1(C)CC=C3C(=CC=C4[C@]3(C)CC[C@H](C4(C)C)O)[C@]1(CC2)C)C InChI=1S/C30H46O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8-10,23-24,31-32H,11-19H2,1-7H3/t23-,24+,26-,27+,28+,29+,30-/m0/s1 438.35 BXGC0015565 n.a C43H48O15 NQVKXXRWXUSEBW-PWRWTEFMSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(OC)cc(c2c1O[C@@H]([C@H](C2)OC(=O)C)c1cc(OC)c(c(c1)OC)OC)OC)OC(=O)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C43H48O15/c1-21(44)55-35-19-27-28(47-4)20-30(48-5)37(40(27)58-38(35)23-14-31(49-6)41(53-10)32(15-23)50-7)36-26-13-12-25(46-3)18-29(26)57-39(43(36)56-22(2)45)24-16-33(51-8)42(54-11)34(17-24)52-9/h12-18,20,35-36,38-39,43H,19H2,1-11H3/t35-,36-,38+,3 804.3 BXGC0015566 n.a C15H12O7 DEEPPBLYKYFFMO-DOMZBBRYSA-N O=C1C=C[C@@]([C@@H](C1)O)(O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C15H12O7/c16-7-1-2-15(21,12(20)5-7)13-6-10(19)14-9(18)3-8(17)4-11(14)22-13/h1-4,6,12,17-18,20-21H,5H2/t12-,15+/m1/s1 304.06 BXGC0015567 n.a C20H26O6 PFEZKYMMQCABSH-SGTDEMIVSA-N C[C@@H]1C[C@H](O)C(=O)C(C)(C)/C=C\[C@H]2[C@]3([C@H]1C[C@@H](OC3=O)[C@@H]1COC=C1)O2 InChI=1S/C20H26O6/c1-11-8-14(21)17(22)19(2,3)6-4-16-20(26-16)13(11)9-15(25-18(20)23)12-5-7-24-10-12/h4-7,11-16,21H,8-10H2,1-3H3/b6-4-/t11-,12+,13+,14+,15-,16+,20+/m1/s1 362.17 BXGC0015568 Ginkgolide B C20H24O10 SQOJOAFXDQDRGF-RCKNRBJLSA-N O=C1O[C@H]2[C@@]([C@@H]1C)(O)C13C4([C@H]2O)[C@H](OC3=O)C[C@H](C24[C@@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15-,17?,18?,19-,20?/m1/s1 424.14 15944904 CHEMBL1898434 BXGC0015569 Orcinol glucoside C13H18O7 YTXIGTCAQNODGD-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2cc(C)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol 286.11 12315192 CHEMBL2425246 BXGC0015570 n.a C30H48O3 BZJFZRWUAUGEDG-KKAVHRCJSA-N C[C@@H]([C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H48O3/c1-18(8-7-9-19(2)26(32)33)22-16-20(3)25-21-10-11-23-27(4,5)24(31)12-13-30(23)17-29(21,30)15-14-28(22,25)6/h9,18,20-25,31H,7-8,10-17H2,1-6H3,(H,32,33)/b19-9+/t18-,20+,21+,22-,23+,24+,25+,28-,29+,30-/m1/s1 456.36 BXGC0015571 n.a C16H20O6 KRJJHEXPFIEQEN-DZGBDDFRSA-N CO[C@H]1CC(=O)C(=C1C)[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](CC(=O)C)O InChI=1S/C16H20O6/c1-7(17)5-10(18)14-9(3)16(20)22-15(14)13-8(2)12(21-4)6-11(13)19/h10,12,14-15,18H,3,5-6H2,1-2,4H3/t10-,12+,14-,15-/m1/s1 308.13 BXGC0015572 Salvianolic acid E C36H30O16 SOXUSBQFIOBYJU-VPIXDIMLSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C(=C\c1ccc(c(c1)O)O)/C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)O)O InChI=1S/C36H30O16/c37-22-6-1-17(12-26(22)41)11-21(36(50)52-30(35(48)49)16-19-3-8-24(39)28(43)14-19)32-20(4-9-25(40)33(32)45)5-10-31(44)51-29(34(46)47)15-18-2-7-23(38)27(42)13-18/h1-14,29-30,37-43,45H,15-16H2,(H,46,47)(H,48,49)/b10-5+,21-11+/t29-,30-/m1/s (2R)-2-[(E)-3-[2-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 86278266 BXGC0015573 japonicone A C32H40O7 ABKBNZZEJVKKNL-BCGFPENCSA-N CC(=O)O[C@H]1[C@H]2C(=C3[C@@]1(C[C@@]12C(=O)O[C@@H]2[C@H]1C=C1[C@H](C)CC[C@@H]([C@]1(C2)C)O)[C@H](C)C[C@@H]1[C@@H](C3)C(=C)C(=O)O1)C InChI=1S/C32H40O7/c1-14-7-8-25(34)30(6)12-24-22(11-20(14)30)32(29(36)39-24)13-31-15(2)9-23-19(16(3)28(35)38-23)10-21(31)17(4)26(32)27(31)37-18(5)33/h11,14-15,19,22-27,34H,3,7-10,12-13H2,1-2,4-6H3/t14-,15-,19+,22-,23-,24+,25+,26-,27+,30+,31-,32-/m1/s1 536.28 44571341 CHEMBL453558 BXGC0015574 5,7,8-Trimethoxycoumarin C12H12O5 MSFXSDYNQKVMTJ-UHFFFAOYSA-N COc1cc(OC)c2c(c1OC)oc(=O)cc2 InChI=1S/C12H12O5/c1-14-8-6-9(15-2)12(16-3)11-7(8)4-5-10(13)17-11/h4-6H,1-3H3 5,7,8-trimethoxychromen-2-one 236.07 6482974 50428440 CHEMBL596221 BXGC0015575 n.a C30H48O3 GKQMMZUXYRXFOH-KOXNPNAYSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C[C@H]([C@@H]1OC1(C)C)O InChI=1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20-,22+,23+,25-,28+,29-,30+/m0/s1 456.36 BXGC0015576 Isoastragaloside IV C41H68O14 MSSYPWFHLFBMMP-BQAOMNQWSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@](O2)(C)[C@H]2[C@@H](O)C[C@@]3([C@]2(C)CC[C@@]24[C@H]3C[C@@H]([C@@H]3[C@]4(C2)CC[C@@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(53-33-29(49)26(46)21(45)17-51-33)9-11-41-18-40(41)13-12-37(5)32(20(44)15-38(37,6)23(40)14-19(43)31(35)41)39(7)10-8-25(54-39)36(3,4)55-34-30(50)28(48)27(47)22(16-42)52-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25- 784.46 102393334 BXGC0015577 aoibaclyin C36H52O10 MJHZIBPAZLJXHU-DJJXZBOYSA-N OC[C@H]1O[C@@H](OC2=C[C@@H]3C(=CC[C@@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@@H]4[C@@H]3[C@@](C)(O)C[C@@H](O4)C=C(C)C)C)C(C2=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H52O10/c1-17(2)11-18-13-35(7,43)29-22(44-18)14-33(5)24-10-9-19-20(36(24,8)25(38)15-34(29,33)6)12-21(30(42)32(19,3)4)45-31-28(41)27(40)26(39)23(16-37)46-31/h9,11-12,18,20,22-24,26-29,31,37,39-41,43H,10,13-16H2,1-8H3/t18-,20+,22+,23+,24-,26+,27- 644.36 6325478 BXGC0015578 Caesaldekarine C24H30O6 VVJWDPJDEOTQOZ-AWAHEQQVSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@]2([C@@]1(C)c1cc3occc3c(c1CC2)C)O)(C)C InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21+,23+,24-/m1/s1 [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate 414.2 10597887 CHEMBL456938 BXGC0015579 3,3'-didemethoxynectandrin B C18H20O3 PIBJADPEZQHMQS-FRVJLOGJSA-N C[C@@H]1[C@H](O[C@H]([C@@H]1C)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18+ 4-[(2R,3R,4S,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenol 284.14 14213224 50391885 CHEMBL2147417 BXGC0015580 Linifolin A C17H20O5 DCNRYQODUSSOKC-JKSXDGAISA-N CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15-,17+/m1/s1 [(3aS,5R,5aR,8aR,9R,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate 304.13 442272 CHEMBL270297 BXGC0015581 citral C10H16O WTEVQBCEXWBHNA-UHFFFAOYSA-N O=CC=C(CCC=C(C)C)C InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3 3,7-dimethylocta-2,6-dienal 152.12 8843 CHEMBL2297541 BXGC0015582 n.a C20H24O5 WAHUIEHYVBLIER-GOSISDBHSA-N COc1cc(CC[C@H](CC(=O)CCc2ccc(cc2)O)O)ccc1O InChI=1S/C20H24O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,18,21,23-24H,4-5,9-10,13H2,1H3/t18-/m1/s1 (5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one 344.16 637003 CHEMBL491590 BXGC0015583 uralsaponin A C42H62O16 LPLVUJXQOOQHMX-MOGLOQIBSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-c 822.4 128229 BXGC0015584 n.a C22H24O4 ZLODSRSPHRSTCG-BTYIYWSLSA-N O=C(Cc1ccccc1)OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O)C InChI=1S/C22H24O4/c1-13-11-18-20(22(25)15(3)21(18)24)14(2)17(13)9-10-26-19(23)12-16-7-5-4-6-8-16/h4-8,11,15,21,24H,9-10,12H2,1-3H3/t15-,21-/m0/s1 352.17 BXGC0015585 Acti-dione benzoylacetate C13H10S2 ZSPDHCUUQXDMTH-UHFFFAOYSA-N CC#Cc1ccc(s1)c1ccc(s1)C=C InChI=1S/C13H10S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h4,6-9H,2H2,1H3 230.02 13939275 BXGC0015586 n.a C15H20O4 SARQIFQXVJEXIY-NSHDSACASA-N CC(C(=O)c1c(O)ccc2c1O[C@@H](C2)C(O)(C)C)C InChI=1S/C15H20O4/c1-8(2)13(17)12-10(16)6-5-9-7-11(15(3,4)18)19-14(9)12/h5-6,8,11,16,18H,7H2,1-4H3/t11-/m0/s1 264.14 BXGC0015587 schisandronic acid C30H46O3 MZPNVEOVZSHYMZ-RRKDZSPHSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1 454.34 101277401 BXGC0015588 n.a C17H24O4 KAMJEJATROMPAT-OFNOJSLBSA-N OC/C/1=C/CCC(=C)[C@H]2[C@@H](CC1=O)[C@@](C2)(C)COC(=O)C InChI=1S/C17H24O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15+,17+/m0/s1 292.17 BXGC0015589 Viridiflorol C15H26O AYXPYQRXGNDJFU-UJJIHBOXSA-N C[C@H]1CCC2C1C1C(C1(C)C)CC[C@@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10?,11?,12?,13?,15+/m0/s1 (4R,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 6432543 BXGC0015590 clitorin C33H40O19 WRXVPTMENPZUIZ-QEZWUOJGSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 740.22 11592917 BXGC0015591 8-Epiapodantheroside C17H24O10 SPCURNZYGRLEBA-OUEWTLASSA-N OC[C@@H]1C=C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2-3,6-8,10-14,16-22H,4-5H2,1H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1 methyl (1S,4aS,7R,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 388.14 11372643 BXGC0015592 adenanthin E C24H36O7 RAIAYDWFSUQOBH-KNGCFTRFSA-N CC(=O)O[C@H]1C[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@]2([C@H]2[C@@]31C[C@H](C(=C)[C@H]3O)C[C@@H]2O)C)O InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)16(22(4,5)18(9-17(23)28)30-12(2)25)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m1/s1 436.25 10982976 CHEMBL466139 BXGC0015593 Punicalin C34H22O22 IQHIEHIKNWLKFB-ITTSEVFZSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34-/m1/s1 782.06 5464368 50377923 CHEMBL502440 BXGC0015594 4-Nonylphenol C15H24O IGFHQQFPSIBGKE-UHFFFAOYSA-N CCCCCCCCCc1ccc(cc1)O InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3 4-nonylphenol 220.18 1752 50410532 CHEMBL153062 BXGC0015595 Euphoranginol B C20H32O2 JGEIWAWDGKPFTK-OTFKOFMHSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CC[C@H](C1(C)C)O InChI=1S/C20H32O2/c1-12-13-5-6-15-19(4)9-8-16(21)18(2,3)14(19)7-10-20(15,11-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14-,15+,16-,17+,19-,20-/m1/s1 304.24 101677458 BXGC0015596 Z-1,6-Tridecadiene C13H24 HUPRDMYBAAXVEC-QBFSEMIESA-N CCCCCC/C=C\CCCC=C InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,11,13H,1,4-10,12H2,2H3/b13-11- (6Z)-trideca-1,6-diene 180.19 5364461 BXGC0015597 5-hydroxy-3-methoxystilbene C15H14O2 JVIXPWIEOVZVJC-UHFFFAOYSA-N COc1cc(C=Cc2ccccc2)cc(c1)O InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3 3-methoxy-5-(2-phenylethenyl)phenol 226.1 182229 BXGC0015598 sinigrin C10H17NO9S2.K QKFAFSGJTMHRRY-FVDOMRANSA-M C=CC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.[K+] InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6-;/t5-,7-,8+,9-,10+;/m1./s1 potassium;[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate 358.03 23684362 BXGC0015599 n.a C41H30O27 RQMVACIXWSCSOV-DNEOZCAISA-N O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)[C@]3(C([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)(O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)41(61,68-31)40(25,59)60/h1-8,22,25,30,32 954.1 BXGC0015600 Chinensone F C28H34O5 HLWNXIBAWDHKMJ-WYVBECSISA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC(=O)[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C InChI=1S/C28H34O5/c1-14-11-20-26(4,24(33)22(14)31)13-21(30)28(6)19-8-7-16-15(2)23(32)18(29)12-17(16)25(19,3)9-10-27(20,28)5/h7-8,12,14,20,24,32-33H,9-11,13H2,1-6H3/t14-,20-,24-,25+,26-,27+,28+/m1/s1 (6aS,6bS,8aR,9S,11R,12aS,14aS)-3,9-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-9,11,12,12a,13,14-hexahydro-8H-picene-2,7,10-trione 450.24 11091624 BXGC0015601 N2-Demethylcepharanthine C36H36N2O6 YDDGBJGRSLHCOE-WUFINQPMSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2[C@@H](NCCc2cc2c1OCO2)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C InChI=1S/C36H36N2O6/c1-38-13-11-23-17-30(40-3)32-19-26(23)28(38)15-22-6-9-29(39-2)31(16-22)43-25-7-4-21(5-8-25)14-27-34-24(10-12-37-27)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3/t27-,28+/m0/s1 592.26 14488278 BXGC0015602 ethyl cholate C26H44O5 FPDXMWHJGOCDQJ-HZAMXZRMSA-N CCOC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 ethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 436.32 6452096 BXGC0015603 n.a C30H48O JUMCLWDAFILWKD-BYRJTPJBSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@H]3C(=CC[C@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(CC2)C)C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23,25H,10-18H2,1-8H3/t19-,20+,21+,23-,25-,27-,28-,29-,30+/m1/s1 424.37 BXGC0015604 Ovatodiolide C20H24O4 KTYZKXFERQUCPX-XGKXUXTPSA-N C/C/1=C\CCC2=C[C@H](OC2=O)C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m1/s1 328.17 6451060 CHEMBL470287 BXGC0015605 jujuboside A C58H94O26 KVKRFLVYJLIZFD-OQVAHBRNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)2 1206.6 51346169 BXGC0015606 n.a C18H18O5 KGZXHPWOBPVKDK-KZNAEPCWSA-N COc1ccc2c(c1)O[C@H]([C@H]1[C@@H]2Oc2c1ccc(c2)OC)OC InChI=1S/C18H18O5/c1-19-10-4-6-12-14(8-10)22-17-13-7-5-11(20-2)9-15(13)23-18(21-3)16(12)17/h4-9,16-18H,1-3H3/t16-,17-,18-/m1/s1 314.12 BXGC0015607 n.a C27H34O7 KDADHLPROOOPIC-MWTRTKDXSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1OC)O)C[C@H](C(=C)C)CCC(O)(C)C InChI=1S/C27H34O7/c1-15(2)16(9-10-27(3,4)31)11-19-20(29)13-24(33-6)25-21(30)14-23(34-26(19)25)18-8-7-17(28)12-22(18)32-5/h7-8,12-13,16,23,28-29,31H,1,9-11,14H2,2-6H3/t16-,23+/m1/s1 470.23 BXGC0015608 Jioglutolide C9H14O4 LKZXAOPEOQRJLJ-URUNJKECSA-N O=C1OCC2C(C1)[C@H](O)C[C@]2(C)O InChI=1S/C9H14O4/c1-9(12)3-7(10)5-2-8(11)13-4-6(5)9/h5-7,10,12H,2-4H2,1H3/t5?,6?,7-,9+/m1/s1 (5R,7S)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one 186.09 5318708 BXGC0015609 n.a C23H24O6 TWEXJIOSYZXWGT-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1O)CCC=C(C)C InChI=1S/C23H24O6/c1-12(2)5-4-6-13(3)7-8-14-17(26)11-18-20(21(14)27)22(28)19-15(24)9-10-16(25)23(19)29-18/h5,7,9-11,24-27H,4,6,8H2,1-3H3 2-(3,7-dimethylocta-2,6-dienyl)-1,3,5,8-tetrahydroxyxanthen-9-one 396.16 72988981 BXGC0015610 n.a C61H54O28 PSNAHUHZDLOOJY-LZBWTEMJSA-N CC(=O)Oc1cc2O[C@H](c3cc(OC(=O)C)c(c(c3)OC(=O)C)OC(=O)C)[C@@H]([C@@H](c2c(c1)OC(=O)C)c1c(OC(=O)C)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1ccc(cc1)OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C61H54O28/c1-25(62)75-40-15-13-37(14-16-40)61(74)88-51-23-42-43(77-27(3)64)24-46(79-29(5)66)53(57(42)89-55(51)38-17-47(80-30(6)67)58(84-34(10)71)48(18-38)81-31(7)68)54-52-44(78-28(4)65)21-41(76-26(2)63)22-45(52)87-56(60(54)86-36(12)73)39-19-49(82 1234.28 BXGC0015611 n.a C41H30O28 ZDHWXODWIIRYAA-CUQMJLPMSA-N OC(=O)C[C@]12OC(=O)[C@@H]([C@H]2c2c(cc(c(c2O)O)O)C(=O)O[C@@H]2[C@H](O[C@H]3[C@H]([C@@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC3)cc(c(c2O)O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)OC1=O InChI=1S/C41H30O28/c42-12-1-8(2-13(43)23(12)49)34(57)68-39-33(66-37(60)11-5-16(46)26(52)30(56)21(11)22-31-38(61)69-41(22,6-18(47)48)40(62)67-31)32-27(53)17(64-39)7-63-35(58)9-3-14(44)24(50)28(54)19(9)20-10(36(59)65-32)4-15(45)25(51)29(20)55/h1-5,17,22,27, 970.09 BXGC0015612 Salannic acid C26H34O7 QMEMRUDWBPMCGJ-SRSHEJQUSA-N OC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)[C@@H](O)C[C@H]([C@@]3(C)CO2)O InChI=1S/C26H34O7/c1-12-14(13-5-6-31-10-13)7-15-20(12)26(4)16(8-19(29)30)25(3)18(28)9-17(27)24(2)11-32-21(22(24)25)23(26)33-15/h5-6,10,14-18,21-23,27-28H,7-9,11H2,1-4H3,(H,29,30)/t14-,15-,16-,17-,18+,21-,22+,23-,24-,25+,26-/m1/s1 458.23 185704 BXGC0015613 (3R)-3beta,4abeta,5alpha-Trimethyl-3abeta,8abeta-epoxy-3,3a,4,4a,5,8a-hexahydro-2H-indeno[5,6-b]furan C14H18O2 KQKUUJCVSOPQBP-OMRXRXQOSA-N C[C@@H]1C=CC2=C[C@]34[C@](C[C@]12C)(O3)[C@H](C)CO4 InChI=1S/C14H18O2/c1-9-4-5-11-6-14-13(16-14,8-12(9,11)3)10(2)7-15-14/h4-6,9-10H,7-8H2,1-3H3/t9-,10-,12-,13-,14-/m1/s1 218.13 44605288 BXGC0015614 bruceolline I C13H13NO3 YVCJAXRJLMHQET-LBPRGKRZSA-N Oc1ccc2c(c1)[nH]c1c2C(=O)[C@@H](C1(C)C)O InChI=1S/C13H13NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,12,14-15,17H,1-2H3/t12-/m0/s1 231.09 56833857 CHEMBL1922990 BXGC0015615 2-(3-Methoxy-4-hydroxyphenyl)-3-[2-O,6-O-bis(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]-5-hydroxy-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one C40H52O25 BPSWMCGRCGOHIN-LAEAVMHESA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H52O25/c1-11-22(44)27(49)31(53)37(58-11)57-10-20-25(47)30(52)36(65-38-32(54)28(50)23(45)12(2)59-38)40(63-20)64-35-26(48)21-16(43)7-14(60-39-33(55)29(51)24(46)19(9-41)62-39)8-18(21)61-34(35)13-4-5-15(42)17(6-13)56-3/h4-8,11-12,19-20,22-25,27-33 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hy 932.28 101857081 BXGC0015616 n.a C26H44O11 SRVFVAOWBRZFDZ-NAAQEMJXSA-N O[C@H]1[C@H](CO[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]([C@H]([C@@H]1O)O)O[C@H]1C[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2C[C@@H]1C(C)C InChI=1S/C26H44O11/c1-11(2)13-7-14-12(3)5-6-18(28)26(14,4)8-16(13)36-25-23(33)21(31)20(30)17(37-25)10-35-24-22(32)19(29)15(27)9-34-24/h11,13-25,27-33H,3,5-10H2,1-2,4H3/t13-,14+,15+,16+,17+,18-,19-,20+,21-,22+,23+,24-,25+,26-/m1/s1 532.29 BXGC0015617 2beta,5alpha-Bis(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-3alpha,4beta-furandimethanol C22H28O9 WKDDUPJDCWIWAP-WRMVBYCNSA-N OC[C@H]1[C@@H](O[C@H]([C@@H]1CO)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H28O9/c1-27-15-5-11(6-16(28-2)19(15)25)21-13(9-23)14(10-24)22(31-21)12-7-17(29-3)20(26)18(8-12)30-4/h5-8,13-14,21-26H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1 4-[(2R,3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol 436.17 25136967 BXGC0015618 kaempferol 7-neohesperidoside C27H30O15 ZEJXENDZTYVXDP-CSJHBIPPSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 5483905 BXGC0015619 Trichothecolon C15H20O4 BURHPZJXARNGQY-LACSLYJWSA-N CC1=C[C@H]2O[C@@H]3C[C@H]([C@]([C@]2(CC1=O)C)([C@@]13CO1)C)O InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1 264.14 12444504 CHEMBL481642 BXGC0015620 2,6-dihydroxy-2-isopropyl-4,7-dimethylnaphthalen-1(2H)-one C15H18O3 KXIUPESKOQTYRQ-OAHLLOKOSA-N CC([C@]1(O)C=C(C)c2c(C1=O)cc(c(c2)O)C)C InChI=1S/C15H18O3/c1-8(2)15(18)7-10(4)11-6-13(16)9(3)5-12(11)14(15)17/h5-8,16,18H,1-4H3/t15-/m1/s1 (2S)-2,6-dihydroxy-4,7-dimethyl-2-propan-2-ylnaphthalen-1-one 246.13 642913 CHEMBL461485 BXGC0015621 Isoorientin 6''-caffeate C30H26O14 AINXWDZMEIYUSK-PDAWMBKQSA-N O=C(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2/b6-2+/t22-,26-,28+,29-,30+/m1/s1 [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 610.13 101687176 BXGC0015622 HELIANTHOSIDE 5 C59H96O26 FFSDIOJIALCLSY-YLILBBIMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C59H96O26/c1-23-34(64)38(68)42(72)49(77-23)83-46-44(74)51(80-29(21-61)45(46)82-48-41(71)36(66)27(62)22-76-48)81-33-13-14-56(7)30(55(33,5)6)12-15-57(8)31(56)11-10-25-26-18-54(3,4)16-17-59(26,32(63)19-58(25,57)9)53(75)85-52-47(40(70)37(67)28(20-60) [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6 1220.62 44423119 CHEMBL227303 BXGC0015623 Piperitol C20H20O6 VBIRCRCPHNUJAS-NSMLZSOPSA-N COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1 4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol 356.13 70695728 50379798 CHEMBL2011540 BXGC0015624 beta-Dihydrorosefuran C10H16O OBWLQYFNTCZMSR-SNVBAGLBSA-N CC(=CC[C@H]1OCC=C1C)C InChI=1S/C10H16O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6,10H,5,7H2,1-3H3/t10-/m1/s1 (2R)-3-methyl-2-(3-methylbut-2-enyl)-2,5-dihydrofuran 152.12 101600448 BXGC0015625 isocurcumenol C15H22O2 DEBDFZGNZTYPMF-NZBPQXDJSA-N CC(=C1C[C@]23O[C@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15+/m0/s1 234.16 10399139 BXGC0015626 gericudranin D C29H24O8 LHFMOLHENFWCMZ-WUFINQPMSA-N Oc1ccc(cc1)Cc1c(O)c(Cc2ccc(cc2)O)c(c2c1O[C@H](c1ccc(cc1)O)[C@H](C2=O)O)O InChI=1S/C29H24O8/c30-18-7-1-15(2-8-18)13-21-24(33)22(14-16-3-9-19(31)10-4-16)29-23(25(21)34)26(35)27(36)28(37-29)17-5-11-20(32)12-6-17/h1-12,27-28,30-34,36H,13-14H2/t27-,28+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one 500.15 44559901 CHEMBL510170 BXGC0015627 Kallolide H C22H26O6 INCMLVABIJDPHM-CLBOVIMVSA-N CC(=O)O[C@H]1[C@@H](CCC2=C[C@H]([C@H](C(=O)/C=C(\C1=O)/C)C(=C)C)OC2=O)C(=C)C InChI=1S/C22H26O6/c1-11(2)16-8-7-15-10-18(28-22(15)26)19(12(3)4)17(24)9-13(5)20(25)21(16)27-14(6)23/h9-10,16,18-19,21H,1,3,7-8H2,2,4-6H3/b13-9-/t16-,18+,19-,21-/m0/s1 [(1R,2R,4Z,7S,8S)-5-methyl-3,6,12-trioxo-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[9.2.1]tetradeca-4,11(14)-dien-7-yl] acetate 386.17 11560083 BXGC0015628 2-Decenylsuccinic anhydride C14H22O3 GDXGTHFUAURIFL-CMDGGOBGSA-N CCCCCCC/C=C/CC1CC(=O)OC1=O InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-10-12-11-13(15)17-14(12)16/h8-9,12H,2-7,10-11H2,1H3/b9-8+ 3-[(E)-dec-2-enyl]oxolane-2,5-dione 238.16 5362666 BXGC0015629 2,3-dihydroxy-24-nor-4(23),12-oleanadien-28-oic Acid C29H44O4 DJEZYUIBCFEXFX-BMTHBCBRSA-N O[C@@H]1C[C@@]2(C)[C@H](C(=C)[C@@H]1O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C29H44O4/c1-17-18-9-10-28(6)22(26(18,4)16-21(30)23(17)31)8-7-19-20-15-25(2,3)11-13-29(20,24(32)33)14-12-27(19,28)5/h7,18,20-23,30-31H,1,8-16H2,2-6H3,(H,32,33)/t18-,20-,21+,22+,23-,26-,27+,28+,29-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.32 637444 BXGC0015630 5,2'-Dihydroxy-3,6,7,8,4',5'-hexamethoxyflavone C21H22O10 LQWYACWFYYOVGS-UHFFFAOYSA-N COc1cc(c(cc1OC)O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC InChI=1S/C21H22O10/c1-25-11-7-9(10(22)8-12(11)26-2)16-18(27-3)14(23)13-15(24)19(28-4)21(30-6)20(29-5)17(13)31-16/h7-8,22,24H,1-6H3 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one 434.12 44260086 BXGC0015631 Salvigreside B C28H46O9 RSZZOUVSUWTJFR-XUGGPFTNSA-N OC/C=C(/CC[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC=C2C)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)\CO InChI=1S/C28H46O9/c1-16-7-6-8-21-27(4,11-9-19(14-30)10-12-29)17(2)13-22(28(16,21)5)37-26-25(34)24(33)23(32)20(36-26)15-35-18(3)31/h7,10,17,20-26,29-30,32-34H,6,8-9,11-15H2,1-5H3/b19-10-/t17-,20-,21-,22+,23-,24+,25-,26+,27+,28+/m1/s1 [(2R,3S,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 526.31 11307037 BXGC0015632 n.a C13H10S2 OZUJLEZCMIGWSN-UHFFFAOYSA-N C=CC#Cc1ccc(s1)c1ccc(s1)C InChI=1S/C13H10S2/c1-3-4-5-11-7-9-13(15-11)12-8-6-10(2)14-12/h3,6-9H,1H2,2H3 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene 230.02 3083681 BXGC0015633 n.a C18H16O5 OUFIJYAHFBAFBX-STQMWFEESA-N OC[C@@H]1[C@@H](O)CCc2c1ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C18H16O5/c1-8-7-23-18-11-3-2-9-10(4-5-13(20)12(9)6-19)15(11)17(22)16(21)14(8)18/h2-3,7,12-13,19-20H,4-6H2,1H3/t12-,13-/m0/s1 312.1 BXGC0015634 n.a C22H26O8 FQTWUNWPYHHEKJ-VVIORFSUSA-N COc1cc(cc(c1c1c(OC)cc(cc1OC)[C@@H]([C@H]1OC1)O)OC)[C@H]([C@@H]1OC1)O InChI=1S/C22H26O8/c1-25-13-5-11(21(23)17-9-29-17)6-14(26-2)19(13)20-15(27-3)7-12(8-16(20)28-4)22(24)18-10-30-18/h5-8,17-18,21-24H,9-10H2,1-4H3/t17-,18+,21-,22+ (R)-[4-[4-[(S)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2R)-oxiran-2-yl]methanol 418.16 10971809 BXGC0015635 Jasnudifloside E C44H64O23 XIWWQRZPJXTMEF-GMAOUTJVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OC[C@@H]([C@@H]2C[C@@H]([C@@H]([C@H]2COC(=O)C[C@@H]2C(=CO[C@H](/C/2=C/C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)C)O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H64O23/c1-7-20-23(26(39(56)58-5)16-62-41(20)66-43-37(54)35(52)33(50)29(12-45)64-43)10-31(48)60-14-18(3)22-9-28(47)19(4)25(22)15-61-32(49)11-24-21(8-2)42(63-17-27(24)40(57)59-6)67-44-38(55)36(53)34(51)30(13-46)65-44/h7-8,16-19,22-25,28-30,33-38 methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-5-[(2R)-1-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxypropan-2-yl]-3-hydroxy-2-methylcyclopentyl]methoxy]-2-o 960.38 11804000 BXGC0015636 Clematoside C C93H152O52 XMPDTHNIJIDUPE-SNOUXZFQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OC(=O)C34CCC5(C(=CCC6C5(C)CCC5C6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O[C@@H]5OC[C@H]([C@@H]([C@H]5O[C@@H]5OC[C@H]([C@@H]([C@H]5O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O) InChI=1S/C93H152O52/c1-30-46(99)53(106)62(115)76(129-30)126-27-40-50(103)55(108)64(117)82(136-40)141-73-38(23-95)133-81(68(121)59(73)112)135-42-29-128-78(61(114)52(42)105)143-74-48(101)35(97)26-125-86(74)144-75-49(102)36(98)25-124-85(75)139-70-32(3)131-79 [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R 2100.92 11968368 BXGC0015637 licarin B C20H20O4 DMMQXURQRMNSBM-CWTRNNRKSA-N CC=Cc1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc2c(c1)OCO2 InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/t12-,19-/m1/s1 5-[(2R,3R)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole 324.14 162622 BXGC0015638 Acetylursolic acid C32H50O4 PHFUCJXOLZAQNH-MBBHOZISSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26?,29+,30-,31-,32+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 498.37 25032406 BXGC0015639 (24R)-24-Acetoxycycloartane-3beta,25-diol C32H54O4 HPQKOKRQWLFMFP-FQWGTIQDSA-N CC(=O)O[C@@H](C(O)(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C32H54O4/c1-20(9-12-26(28(5,6)35)36-21(2)33)22-13-15-30(8)24-11-10-23-27(3,4)25(34)14-16-31(23)19-32(24,31)18-17-29(22,30)7/h20,22-26,34-35H,9-19H2,1-8H3/t20-,22-,23+,24+,25+,26-,29-,30+,31-,32+/m1/s1 502.4 101093182 BXGC0015640 corylifol A C25H26O4 ZBHUUXLHDOUMKM-REZTVBANSA-N C/C(=C\Cc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)/CCC=C(C)C InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7+ 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one 390.18 25056407 CHEMBL4207318 BXGC0015641 n.a C21H36O9 HAHBMPBAKNXMRY-AXCUGQALSA-N OC[C@@H]1O[C@@H](O[C@@H]2C(C)(C)C(=O)[C@@](C(=O)C2(C)C)(O)CCC(C)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H36O9/c1-10(2)7-8-21(28)16(26)19(3,4)18(20(5,6)17(21)27)30-15-14(25)13(24)12(23)11(9-22)29-15/h10-15,18,22-25,28H,7-9H2,1-6H3/t11-,12+,13+,14-,15-,18-,21+/m0/s1 432.24 BXGC0015642 salvianolic acid B C36H30O16 SNKFFCBZYFGCQN-SGAFACQOSA-N O=C(O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C(O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31 (2S)-2-[(E)-3-[(3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 50914802 BXGC0015643 Alkamide 2 C15H19NO PSAKYIJFKFCZFO-PVHUKWJHSA-N C#CC#CCC/C=C/C=C\C(=NCC(C)C)O InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17)/b10-9+,12-11- (2Z,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide 229.15 15609885 CHEMBL464984 BXGC0015644 6,7,4'-trihydroxyflavone C15H10O5 XADJWCRESPGUTB-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H 6,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 270.05 10355753 CHEMBL475847 BXGC0015645 n.a C32H50O6 ASNLHWDCHRXQBN-GPKPDHPNSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCC[C@]([C@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C([C@@H](OC1=O)C)[C@@H](C2)O)C)(C)CC)O InChI=1S/C32H50O6/c1-8-19(33)15-25(35)38-24-17-22-30(5)13-10-12-29(4,9-2)21(30)11-14-31(22,6)23-16-20(34)26-18(3)37-28(36)27(26)32(23,24)7/h18-24,33-34H,8-17H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,29-,30-,31+,32+/m0/s1 530.36 BXGC0015646 n.a C55H72N4O6 ZJTSOHVFOHPWJC-UVOZOICZSA-N COC(=O)C1C2=C3N=C(C(C3CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)C)C=c3[nH]c(=CC4=NC(=CC5=C(C(C1=O)C2=N5)C)C(=C4C=O)CC)c(c3C)C=C InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,49,51,56H,1 884.55 BXGC0015647 galioside C17H24O11 XJMPAUZQVRGFRE-DUMNYRKASA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1 methyl (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 404.13 185774 CHEMBL485798 BXGC0015648 dihydrocinnacasside C15H20O8 JKAYPNQEJVZOMU-LFHLZQBKSA-N OC[C@H]1O[C@@H](OC(=O)CCc2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-5-8-3-1-2-4-9(8)17/h1-4,10,12-17,19-21H,5-7H2/t10-,12-,13+,14-,15+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(2-hydroxyphenyl)propanoate 328.12 44178764 50310451 CHEMBL1077149 BXGC0015649 Gitoxigenin C23H34O5 PVAMXWLZJKTXFW-MRKIQIIMSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,20+,21+,22-,23+/m1/s1 3-[(3S,5R,8R,9R,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 390.24 11870451 BXGC0015650 7-(4-Hydroxy-3-methoxy-phenyl)-1-(4-hydroxy-phenyl)-hept-4-en-3-one C20H22O4 KEOOCMNDBQQASK-HWKANZROSA-N COc1cc(CC/C=C/C(=O)CCc2ccc(cc2)O)ccc1O InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h3,5,7-9,11-14,22-23H,2,4,6,10H2,1H3/b5-3+ (E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hept-4-en-3-one 326.15 637455 CHEMBL463438 BXGC0015651 Isorhamnetin 3,7-diglucoside C28H32O17 ZYYJHXKSQKLEBL-ZIZHJPCGSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2OC(CO)[C@H](C(C2O)O)O)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15?,16?,18-,19-,21+,22?,23?,24?,27-,28-/m1/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 640.16 44259357 BXGC0015652 Deaminoacyltaxine A C24H34O8 CYDOOPFWDIWLOT-VCEFLQQNSA-N CC(=O)O[C@H]1/C=C/2\C[C@@](C)([C@H](C[C@@H]2O)O)C(=O)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)OC(=O)C)C)O InChI=1S/C24H34O8/c1-11-17(31-12(2)25)8-15-18(32-13(3)26)7-14-10-24(6,19(28)9-16(14)27)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7+/t15-,16-,17-,18-,19-,21+,24-/m0/s1 450.23 5316392 CHEMBL93142 BXGC0015653 Dictamnoside B C21H36O9 ZIXZULZXIYSJAT-RTBJYZFLSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2C(=C)CC[C@@H]3O)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O9/c1-10-4-5-13(24)21(9-23)7-6-11(20(2,3)28)18(14(10)21)30-19-17(27)16(26)15(25)12(8-22)29-19/h11-19,22-28H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,21+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 432.24 101938834 BXGC0015654 3beta-(beta-D-Glucopyranosyloxy)-23-hydroxyoleana-12-ene-28-oic acid 2-O-beta-D-glucopyranosyl-6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl ester C53H86O23 HPGPHWOSZLUTTH-KWYLRNKHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-46-42(75-45-41(67)37(63)34(60)27(19-55)72-45)38(64)35(61)28(73-46)21-70-43-39(65)32(58)25(57)20-69-43)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-56)29(49)9-12-52(30,51)6)74-44-40(66)36(62)33(59)26(1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2 1090.56 101447521 BXGC0015655 n.a C24H20O9 TXAZFHNEWZMHQF-QZXNXJAKSA-N O=C(OC1=C(c2ccc(cc2)O)C(=O)C(=C(C1=O)c1ccc(cc1)O)O)/C=C\[C@H]([C@@H](O)C)O InChI=1S/C24H20O9/c1-12(25)17(28)10-11-18(29)33-24-20(14-4-8-16(27)9-5-14)22(31)21(30)19(23(24)32)13-2-6-15(26)7-3-13/h2-12,17,25-28,30H,1H3/b11-10-/t12-,17+/m0/s1 452.11 BXGC0015656 n.a C15H21NO6S RCDPXXDNDCJACU-CNJBRALLSA-N CSC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(20)23-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,20)/t8-,11-,12+,13+,14-/m0/s1 S-methyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate 343.11 49865742 CHEMBL1223893 BXGC0015657 n.a C21H30O3 NUOVUYJGGZJZBZ-PZBISTMVSA-N COC(=O)[C@]1(C)CCC=C([C@@H]1CC[C@]12CC(=C)[C@H](C1)CCC2=O)C InChI=1S/C21H30O3/c1-14-6-5-10-20(3,19(23)24-4)17(14)9-11-21-12-15(2)16(13-21)7-8-18(21)22/h6,16-17H,2,5,7-13H2,1,3-4H3/t16-,17-,20+,21-/m0/s1 330.22 BXGC0015658 Manool oxide C20H34O IGGWKHQYMAJOHK-FUODXZFOSA-N C=C[C@@]1(C)CCC2[C@](O1)(C)CCC1[C@@]2(C)CCCC1(C)C InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19+,20-/m0/s1 (3R,4aS,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene 290.26 6432583 BXGC0015659 Cladrin C17H14O5 VFZIJLPRJAQGFO-UHFFFAOYSA-N COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)O InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3 3-(3,4-dimethoxyphenyl)-7-hydroxychromen-4-one 298.08 5748605 CHEMBL454746 BXGC0015660 Ardisimamilloside C C53H88O22 FUEJSDQPLRTIHO-BVWKTBKYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3C[C@@](C)(CO)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H] InChI=1S/C53H88O22/c1-23-33(59)37(63)40(66)44(69-23)75-43-39(65)35(61)27(19-55)71-47(43)72-28-20-68-46(42(36(28)62)74-45-41(67)38(64)34(60)26(18-54)70-45)73-32-11-12-50(5)29(48(32,2)3)10-13-51(6)30(50)9-8-24-25-16-49(4,21-56)14-15-53(25,22-57)31(58)17-52( (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aS,11S,12aS,14aR,14bR)-8-hydroxy-8a,11-bis(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S 1076.58 44419578 CHEMBL426381 BXGC0015661 formyl 7Z-hexadecenoate C17H32O2 FXCDESKKWMGGON-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCC(=O)OC InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h10-11H,3-9,12-16H2,1-2H3/b11-10- methyl (Z)-hexadec-7-enoate 268.24 14029831 BXGC0015662 n.a C15H22O3 SKQMBUGVSOITND-ABHRYQDASA-N O[C@H]1C=C(C)[C@H]2[C@@](C1)(C)CC[C@@H](C2)C(=C)C(=O)O InChI=1S/C15H22O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h6,11-13,16H,2,4-5,7-8H2,1,3H3,(H,17,18)/t11-,12-,13-,15-/m0/s1 250.16 BXGC0015663 n.a C30H49NO3 AYVDFOROHAKIPA-ZTHZKJRXSA-N CC([C@H]1CC[C@@]2([C@@]3([C@H]1NC[C@H]2CC[C@H]1[C@H]3CCC1)CCC(=O)[C@]1(C)CO[C@@]2(O[C@H]1CC2)C)C)C InChI=1S/C30H49NO3/c1-19(2)22-11-14-28(4)21-10-9-20-7-6-8-23(20)30(28,26(22)31-17-21)16-12-24(32)27(3)18-33-29(5)15-13-25(27)34-29/h19-23,25-26,31H,6-18H2,1-5H3/t20-,21+,22+,23+,25-,26-,27-,28-,29+,30-/m0/s1 471.37 BXGC0015664 n.a C37H58O10 MVIAJPFXHIHAHF-PEGITKEESA-N CC(=O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)[C@@H]2[C@@](O1)(O)[C@@H](C(O2)(C)C)O)C InChI=1S/C37H58O10/c1-18-25-21(46-37(42)28(18)47-32(5,6)30(37)41)15-34(8)23-10-9-22-31(3,4)24(11-12-35(22)17-36(23,35)14-13-33(25,34)7)45-29-26(40)27(44-19(2)38)20(39)16-43-29/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22-,23-,24-,25-,26+,27-,28+,29-,30+, 662.4 BXGC0015665 n.a C32H30O14 DRYDKQOPVBDZMQ-XIBZLVKHSA-N COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@@H]([C@@H]([C@@]1(O2)C(=O)OC)O)C InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27-,28+,31+,32+/m0/s1 638.16 BXGC0015666 23-Hydroxy Betulinic Acid C30H48O3 QGJZLNKBHJESQX-XIDSCRBQSA-N CC(=C)C1CCC2(C1C1CCC3C([C@]1(C)CC2)(C)CCC1C3(C)CCC(C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19?,20?,21?,22?,23?,24?,27?,28-,29?,30?/m1/s1 (5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 456.36 71571449 BXGC0015667 [(4S)-3,4abeta,5beta-Trimethyl-4beta-methoxy-6beta-hydroxy-4a,5,6,7,8,8abeta,9,9abeta-octahydronaphtho[2,3-b]furan]-2(4H)-one C16H24O4 OBOOZVIHEDVWHF-FQKHFAFDSA-N CO[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O InChI=1S/C16H24O4/c1-8-13-12(20-15(8)18)7-10-5-6-11(17)9(2)16(10,3)14(13)19-4/h9-12,14,17H,5-7H2,1-4H3/t9-,10+,11-,12-,14+,16+/m0/s1 (4S,4aS,5R,6S,8aR,9aS)-6-hydroxy-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one 280.17 10516878 BXGC0015668 1-Ethoxycarbonyl-beta-carboline C14H12N2O2 CFXOOHNXLDSCHT-UHFFFAOYSA-N CCOC(=O)c1nccc2c1[nH]c1c2cccc1 InChI=1S/C14H12N2O2/c1-2-18-14(17)13-12-10(7-8-15-13)9-5-3-4-6-11(9)16-12/h3-8,16H,2H2,1H3 ethyl 9H-pyrido[3,4-b]indole-1-carboxylate 240.09 11701473 CHEMBL3401839 BXGC0015669 n.a C30H42O6 PDJLXCBLDTYKBP-URYFMOAVSA-N CCCCC/C=C\C=C\C(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,21+,22-,24+,25+,26-,29+,30-/m1/s1 498.3 21588198 CHEMBL528991 BXGC0015670 n.a C46H58N6O15 FAHSQQJARZIARU-UZNTZRCOSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H](C3)C(=N[C@H](C)C(=N[C@@H](CO)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)OC)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H58N6O15/c1-23-40(58)49-30(21-53)44(62)50(3)31(17-25-7-12-28(64-6)13-8-25)42(60)48-24(2)43(61)52(5)33-18-26-9-14-29(15-10-26)65-35-20-27(19-32(41(59)47-23)51(4)45(33)63)11-16-34(35)66-46-39(57)38(56)37(55)36(22-54)67-46/h7-16,20,23-24,30-33,36 934.4 52944623 CHEMBL1288991 BXGC0015671 n.a C15H24 VLXDPFLIRFYIME-AIEDFZFUSA-N CC([C@@H]1CC[C@@]2([C@H]3[C@H]1[C@@H]2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13-,14-,15+/m0/s1 204.19 BXGC0015672 gibberellin A1 C19H24O6 JLJLRLWOEMWYQK-QTWFBFKQSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC[C@@H](C2(C)C(=O)O3)O InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1 348.16 439329 BXGC0015673 3beta-Angeloyloxy-6beta-hydroxyfuranoeremophilane C20H28O4 QJKGZNSDXBIUKZ-AHMRPIEISA-N C/C=C(\C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](O)c1c(C2)occ1C)/C InChI=1S/C20H28O4/c1-6-11(2)19(22)24-15-8-7-14-9-16-17(12(3)10-23-16)18(21)20(14,5)13(15)4/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6-/t13-,14+,15-,18+,20+/m0/s1 [(4S,4aS,5R,6S,8aR)-4-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate 332.2 101596878 BXGC0015674 Myricetin 3,4'-dimethyl ether C17H14O8 MVJHAGLBHWPKLS-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O InChI=1S/C17H14O8/c1-23-16-10(20)3-7(4-11(16)21)15-17(24-2)14(22)13-9(19)5-8(18)6-12(13)25-15/h3-6,18-21H,1-2H3 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one 346.07 44259718 CHEMBL1689268 BXGC0015675 n.a C29H48O JZVFJDZBLUFKCA-GQUMXWHRSA-N CC[C@@H](C(C)C)/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22-,23-,25+,26-,27-,28-,29+/m0/s1 412.37 BXGC0015676 Isoneobavachalcone C17H14O5 BEHXEFBQMCUZNX-QPJJXVBHSA-N COc1cc(O)c(cc1C(=O)/C=C/c1ccc(cc1)O)C=O InChI=1S/C17H14O5/c1-22-17-9-16(21)12(10-18)8-14(17)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+ 2-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-methoxybenzaldehyde 298.08 5318608 BXGC0015677 8alpha-Angeloyl-2alpha,4alpha,10beta-trihydroxy-6betaH,7alphaH-1(5)-guaien-12,6alpha-olide C20H28O7 XYNUFQXFKOHZQI-IJKLJMITSA-N C/C=C(\C(=O)O[C@H]1C[C@](C)(O)C2=C([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C[C@@H]2O)(C)O)/C InChI=1S/C20H28O7/c1-6-9(2)17(22)26-12-8-20(5,25)14-11(21)7-19(4,24)15(14)16-13(12)10(3)18(23)27-16/h6,10-13,16,21,24-25H,7-8H2,1-5H3/b9-6-/t10-,11-,12-,13+,16-,19+,20-/m0/s1 [(3S,3aR,4S,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate 380.18 643640 BXGC0015678 n.a C29H44O6 RMENLPCGRPPGAV-WKNPKPNOSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC(=O)C2=C[C@@H]([C@H](C[C@]12C)OC(=O)C)O)(O)C)O)C InChI=1S/C29H44O6/c1-16(2)7-10-26(33)29(6,34)25-9-8-19-18-13-22(31)21-14-23(32)24(35-17(3)30)15-28(21,5)20(18)11-12-27(19,25)4/h13-14,16,19-20,23-26,32-34H,7-12,15H2,1-6H3/t19-,20-,23-,24-,25-,26+,27-,28+,29+/m0/s1 488.31 BXGC0015679 3-Methylundecan-2-one C12H24O KSIQCBVUTKCESV-UHFFFAOYSA-N CCCCCCCCC(C(=O)C)C InChI=1S/C12H24O/c1-4-5-6-7-8-9-10-11(2)12(3)13/h11H,4-10H2,1-3H3 3-methylundecan-2-one 184.18 12634600 BXGC0015680 Ciryneol A C19H28O4 MLZOGDXJUCWBRY-UHFFFAOYSA-N CCCC#CC#CC(C(C(OC(=O)C)CCCCCC=C)O)O InChI=1S/C19H28O4/c1-4-6-8-10-12-14-17(21)19(22)18(23-16(3)20)15-13-11-9-7-5-2/h5,17-19,21-22H,2,4,6-7,9,11,13,15H2,1,3H3 9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl acetate 320.2 15730329 BXGC0015681 (E)-3,4,3',5'-Tetramethoxystilbene C18H20O4 PTVAOGIYBMTHSN-AATRIKPKSA-N COc1cc(/C=C/c2ccc(c(c2)OC)OC)cc(c1)OC InChI=1S/C18H20O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h5-12H,1-4H3/b6-5+ 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene 300.14 5387294 50085526 CHEMBL44509 BXGC0015682 2-[(2S)-7-hydroxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl]acetic acid C12H12O5 MONKQYHCNQSQHL-LURJTMIESA-N C[C@H]1CC(=O)c2c(O1)cc(cc2CC(=O)O)O InChI=1S/C12H12O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h3,5-6,13H,2,4H2,1H3,(H,15,16)/t6-/m0/s1 2-[(2S)-7-hydroxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl]acetic acid 236.07 5319543 BXGC0015683 Luvangetin C15H14O4 XYPWCJWXFYYGPA-UHFFFAOYSA-N COc1c2OC(C)(C)C=Cc2cc2c1oc(=O)cc2 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 10-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one 258.09 343582 CHEMBL254379 BXGC0015684 3,4,5-Trimethoxybenzyl alcohol C10H14O4 QPHLRCUCFDXGLY-UHFFFAOYSA-N COc1cc(CO)cc(c1OC)OC InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3 (3,4,5-trimethoxyphenyl)methanol 198.09 77449 BXGC0015685 Squalene C30H50 YYGNTYWPHWGJRM-AAJYLUCBSA-N C/C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene 410.39 638072 SQL CHEMBL458402 BXGC0015686 Trigonostemonine D C21H15N3O LKOLZHSYTUIODN-UHFFFAOYSA-N COc1ccc2c(c1)nccc2c1nccc2c1[nH]c1c2cccc1 InChI=1S/C21H15N3O/c1-25-13-6-7-15-16(8-10-22-19(15)12-13)20-21-17(9-11-23-20)14-4-2-3-5-18(14)24-21/h2-12,24H,1H3 325.12 57400007 CHEMBL1957113 BXGC0015687 n.a C13H16N2O5S PRPNUZWHFGSGRV-IONOHQLYSA-M C[C@@H]([C@@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)SC=CN=C(C)[O-])O InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10-/m0/s1 311.07 BXGC0015688 Diterpene analog C20H34O2 BPVLHHCARIEPNP-VDWQKOAOSA-N C=C[C@@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)(O)C InChI=1S/C20H34O2/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17-,19-,20+/m0/s1 (2S,4aR,5S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol 306.26 479909 BXGC0015689 Furopelargone A C15H22O2 DVIZGXBTTFXQQC-DDTOSNHZSA-N CC(=O)[C@@H]1CC[C@H]([C@H]1c1occc1C(C)C)C InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3/t10-,13+,14-/m1/s1 1-[(1R,2R,3R)-3-methyl-2-(3-propan-2-ylfuran-2-yl)cyclopentyl]ethanone 234.16 12309974 BXGC0015690 4-nitrophenyl cyclohexanoate C13H15NO4 UCQFTYKBLBJWIO-UHFFFAOYSA-N O=C(C1CCCCC1)Oc1ccc(cc1)N(=O)=O InChI=1S/C13H15NO4/c15-13(10-4-2-1-3-5-10)18-12-8-6-11(7-9-12)14(16)17/h6-10H,1-5H2 (4-nitrophenyl) cyclohexanecarboxylate 249.1 26104 BXGC0015691 n.a C21H20O11 VBXIDZSPMVPECR-SKWVNKOUSA-N OC[C@@H]1[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)c(O)c(c(c3)O)O)O[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-11-15(25)18(28)20(29)32-21(11)30-9-3-1-8(2-4-9)14-6-12(23)10-5-13(24)16(26)17(27)19(10)31-14/h1-6,11,15,18,20-22,24-29H,7H2/t11-,15-,18+,20+,21-/m0/s1 448.1 BXGC0015692 myrrhanol A C30H52O3 KKOJENOIJUTRDK-FHILKHTASA-N OC/C(=C/CC/C(=C/CC/C(=C/CCC1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)/C)/C)/C InChI=1S/C30H52O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,27-,29-,30+/m0/s1 (2R,4aR,6S,8aS)-1-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol 460.39 42608309 BXGC0015693 (3E)-1-[(S)-5-Hydroxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-6-yl]-3-(4-hydroxyphenyl)-2-propene-1-one C25H26O4 PTLYOYNZZDSYSJ-ZQDAFOGCSA-N CC(=CCC[C@@]1(C)C=Cc2c(O1)ccc(c2O)C(=O)/C=C/c1ccc(cc1)O)C InChI=1S/C25H26O4/c1-17(2)5-4-15-25(3)16-14-21-23(29-25)13-11-20(24(21)28)22(27)12-8-18-6-9-19(26)10-7-18/h5-14,16,26,28H,4,15H2,1-3H3/b12-8+/t25-/m0/s1 (E)-1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 390.18 101505024 BXGC0015694 11,13-dihydrolactucin C15H18O5 ZHZZKRDEPZMPLJ-WLVQVHLUSA-N OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)O InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1 (3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione 278.12 9970764 BXGC0015695 Qianhucoumarin B C16H16O6 WGBFEDHNTNVZGG-UHFFFAOYSA-N CC(=O)OC1C(O)c2c(OC1(C)C)ccc1c2oc(=O)cc1 InChI=1S/C16H16O6/c1-8(17)20-15-13(19)12-10(22-16(15,2)3)6-4-9-5-7-11(18)21-14(9)12/h4-7,13,15,19H,1-3H3 (10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) acetate 304.09 5320811 BXGC0015696 Taraxinic acid C15H18O4 KZWCOWFKXMTBRH-ZWXOUNMOSA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC/C(=C/CC1)/C(=O)O InChI=1S/C15H18O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,12-13H,2-4,6-7H2,1H3,(H,16,17)/b9-8+,11-5-/t12-,13+/m0/s1 (3aS,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid 262.12 9921439 BXGC0015697 Scutehenanine B C33H37NO8 WFFUGMCEOIJHMN-GRTFKUIQSA-N O=C1OC[C@@]2(C1)C[C@H](OC(=O)c1cccnc1)[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1CCC=C2C)C)OC(=O)c1ccccc1)C InChI=1S/C33H37NO8/c1-20-10-8-14-23-30(20,2)27(41-28(37)21-11-6-5-7-12-21)26(36)32(4)31(23,3)24(16-33(42-32)17-25(35)39-19-33)40-29(38)22-13-9-15-34-18-22/h5-7,9-13,15,18,23-24,26-27,36H,8,14,16-17,19H2,1-4H3/t23-,24-,26-,27-,30-,31-,32-,33-/m0/s1 [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate 575.25 44556948 CHEMBL1077449 BXGC0015698 n.a C20H22O4 ITDOFWOJEDZPCF-CWTRNNRKSA-N CC=Cc1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc(c(c1)OC)O InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/t12-,19-/m1/s1 326.15 BXGC0015699 SCULPONIN F C22H30O8 ALIFBGCDGDBHLU-NOSYHTNISA-N CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]31C(=O)O[C@@H]1[C@]4([C@@H]3[C@H](C2)O)CO[C@H]([C@@H]4C([C@H](C1)O)(C)C)O InChI=1S/C22H30O8/c1-9-11-5-12(24)15-21(7-11,17(9)29-10(2)23)19(27)30-14-6-13(25)20(3,4)16-18(26)28-8-22(14,15)16/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12+,13+,14+,15-,16-,17-,18-,21+,22+/m1/s1 422.19 44557721 CHEMBL1082071 BXGC0015700 n.a C25H32O13 DTBLCSFJCILGJW-GGMLZCFSSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)CC2=C1C(=O)OCC2)O InChI=1S/C25H32O13/c1-3-13-22(34-10-14-20(29)33-7-5-25(13,14)31)38-24-18(28)19(17(27)15(9-26)36-24)37-23-16-12(8-11(2)35-23)4-6-32-21(16)30/h3,10-11,13,15,17-19,22-24,26-28,31H,1,4-9H2,2H3/t11-,13-,15+,17+,18+,19-,22-,23-,24-,25+/m0/s1 540.18 BXGC0015701 Aconitine C34H47NO11 XFSBVAOIAHNAPC-INFDZKGYSA-N COC[C@@]12CN(CC)[C@@H]3C4(C2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23?,24+,25?,26+,27+,28-,29+,3 645.31 118705467 BXGC0015702 n.a C41H68O14 FVFSMBDVZVUETN-ADMPTBELSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@@H]2CC[C@]34[C@@H](C2(C)C)[C@H](O)C[C@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23-,24-,25+ 784.46 BXGC0015703 n.a C21H32O12 OSEBKVVIVKEDHT-LHIZWZEKSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H32O12/c1-9-14(24)16(26)18(28)20(31-9)33-19-17(27)15(25)13(8-22)32-21(19)30-6-5-10-3-4-12(29-2)11(23)7-10/h3-4,7,9,13-28H,5-6,8H2,1-2H3/t9-,13+,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1 476.19 BXGC0015704 apocynoside I C19H30O8 CIEXYBWLSDBXKL-DSFNCLLUSA-N OC[C@H]1O[C@@H](OCC2=CC(=O)CC([C@H]2/C=C/[C@@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t10-,13-,14+,15+,16-,17+,18+/m0/s1 (4R)-4-[(E,3S)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 386.19 11025480 BXGC0015705 n.a C32H30O14 DRYDKQOPVBDZMQ-PBAWWTFPSA-N COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@@H]([C@@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@@H]([C@]1(O2)C(=O)OC)O)C InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12+,27-,28-,31+,32-/m0/s1 638.16 BXGC0015706 exo-Fenchol C10H18O IAIHUHQCLTYTSF-JIBHNJPVSA-N O[C@@H]1C2(C)CC[C@H](C1(C)C)C2 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10?/m0/s1 (1S,3R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 71300291 BXGC0015707 Spiraformin B C21H22O6 RPIFZBLUZMLYHZ-XYOKQWHBSA-N CCOC(=O)CCc1ccc(cc1)Oc1cc(/C=C/C(=O)OC)ccc1O InChI=1S/C21H22O6/c1-3-26-21(24)13-7-15-4-9-17(10-5-15)27-19-14-16(6-11-18(19)22)8-12-20(23)25-2/h4-6,8-12,14,22H,3,7,13H2,1-2H3/b12-8+ ethyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate 370.14 11451529 BXGC0015708 chromium hexavalent ion Cr JOPOVCBBYLSVDA-UHFFFAOYSA-N [Cr+6] InChI=1S/Cr/q+6 chromium(6+) 51.94 29131 BXGC0015709 n.a C30H50N2O4 SETSAENXZRYBEW-SDJBFRQDSA-N CC(=O)O[C@H]1C[C@@H]2[C@]([C@H]1[C@@H](N(C)C)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)N=C(C=C(C)C)O InChI=1S/C30H50N2O4/c1-17(2)15-26(34)31-24-12-14-29(5)21-11-13-30(6)23(20(21)9-10-22(29)28(24)35)16-25(36-19(4)33)27(30)18(3)32(7)8/h15,18,20-25,27-28,35H,9-14,16H2,1-8H3,(H,31,34)/t18-,20+,21-,22-,23-,24-,25-,27-,28+,29+,30-/m0/s1 502.38 BXGC0015710 beta-santaldiol C15H24O2 GDUPVLWBFYDTHE-RRFJBIMHSA-N OCC(=CCC[C@@]1(C)[C@@H]2CC[C@H](C1=C)C2)CO InChI=1S/C15H24O2/c1-11-13-5-6-14(8-13)15(11,2)7-3-4-12(9-16)10-17/h4,13-14,16-17H,1,3,5-10H2,2H3/t13-,14+,15+/m0/s1 2-[3-[(1S,3S,4R)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]propylidene]propane-1,3-diol 236.18 15276127 CHEMBL455859 BXGC0015711 3-O-Benzoyl-20-deoxyingenol C27H32O5 IPAOSRZLXCPVNC-ILFMYAGHSA-N CC1=CC23[C@]([C@H]1OC(=O)c1ccccc1)(O)[C@H](O)C(=C[C@@H](C3=O)[C@H]1C(C[C@H]2C)C1(C)C)C InChI=1S/C27H32O5/c1-14-11-18-20-19(25(20,4)5)12-16(3)26(22(18)29)13-15(2)23(27(26,31)21(14)28)32-24(30)17-9-7-6-8-10-17/h6-11,13,16,18-21,23,28,31H,12H2,1-5H3/t16-,18-,19?,20+,21-,23+,26?,27+/m1/s1 436.22 102170523 BXGC0015712 n.a C27H30O13 TUUBGLDJKKCMRH-UXSCNWBASA-N OC[C@H]1O[C@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-10-36-18-8-15(6-7-16(18)20(17)30)38-25-23(22(32)21(31)19(9-28)39-25)40-26-24(33)27(34,11-29)12-37-26/h2-8,10,19,21-26,28-29,31-34H,9,11-12H2,1H3/t19-,21-,22+,23+,24-,25+,26+,27+/m1/s1 562.17 BXGC0015713 7,10,13-Hexadecatrienoic acid, methyl ester C17H28O2 DUOCBVNCDAEWTB-JSIPCRQOSA-N CC/C=C/C/C=C/C/C=C/CCCCCC(=O)OC InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11H,3,6,9,12-16H2,1-2H3/b5-4+,8-7+,11-10+ methyl (7E,10E,13E)-hexadeca-7,10,13-trienoate 264.21 5367325 BXGC0015714 Gibberellin A9 C19H24O4 MHVYWTXXZIFXDT-YGNOGLJPSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CCC[C@@]2(C)C(=O)O3 InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1 316.17 5281984 BXGC0015715 Antimycin A3a 2'R-epimer C26H36N2O9 RJSDTWRLWCTTTR-DFRZVTKPSA-N CCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)[C@@H](CC)C)C)N=C(c1cccc(c1O)N=CO)O InChI=1S/C26H36N2O9/c1-6-8-10-18-22(37-24(32)14(3)7-2)16(5)36-26(34)20(15(4)35-25(18)33)28-23(31)17-11-9-12-19(21(17)30)27-13-29/h9,11-16,18,20,22,30H,6-8,10H2,1-5H3,(H,27,29)(H,28,31)/t14-,15-,16+,18-,20+,22+/m1/s1 [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate 520.24 86278330 BXGC0015716 palicoside C27H34N2O9 AZBVCHVFXBXKII-NTXHKPOFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C[C@@H]2N(C)CCc3c2[nH]c2c3cccc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-29(19)2)14-6-4-5-7-18(14)28-21)17(25(34)35)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-28,30-33H,1,8-11H2,2H3,(H,34,35)/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 (2S,3R,4S)-3-ethenyl-4-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid 530.23 10029943 BXGC0015717 (3S,8S)-16,17-Didehydrofalcarindiol C17H22O2 OLUQMFYBNOJBQQ-RCQSYPNMSA-N C=CCCCCC/C=C\[C@@H](C#CC#C[C@H](C=C)O)O InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2/b14-10-/t16-,17-/m0/s1 (3S,8S,9Z)-heptadeca-1,9,16-trien-4,6-diyne-3,8-diol 258.16 5469786 CHEMBL459266 BXGC0015718 Prepacifenol C15H21Br2ClO2 YYDCCCDZFWJKIO-FYNNSYDNSA-N Br[C@H]1C[C@@]2([C@H](C[C@]1(C)Cl)O)[C@]1(C)O[C@@H]1C=C(C2(C)C)Br InChI=1S/C15H21Br2ClO2/c1-12(2)8(16)5-11-14(4,20-11)15(12)6-9(17)13(3,18)7-10(15)19/h5,9-11,19H,6-7H2,1-4H3/t9-,10-,11+,13-,14+,15-/m0/s1 (1R,1'S,4'S,5R,5'S,6S)-3,4'-dibromo-5'-chloro-4,4,5',6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,2'-cyclohexane]-1'-ol 425.96 15385746 BXGC0015719 Neocapillene C12H10 BRCIUCONXSZSKN-UHFFFAOYSA-N CCC#CC#Cc1ccccc1 InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2H2,1H3 hexa-1,3-diynylbenzene 154.08 5320055 BXGC0015720 ISOTRILOBINE C36H36N2O5 SVMNNRZZJAFEJM-IZLXSDGUSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5[C@@H](C2)N(C)CCc5cc4Oc1c(c3)OC InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28+/m1/s1 576.26 10257561 CHEMBL448550 BXGC0015721 n.a C50H86O28 KSSAIOXCOCOICC-GZKUOKQNSA-N OC[C@H]1O[C@@H](OC[C@@H](CCC/C(=C/CC/C(=C/O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H] InChI=1S/C50H86O28/c1-18(10-8-12-19(2)16-67-49-43(77-47-39(65)35(61)29(55)23(6)71-47)41(31(57)25(14-51)73-49)75-45-37(63)33(59)27(53)21(4)69-45)11-9-13-20(3)17-68-50-44(78-48-40(66)36(62)30(56)24(7)72-48)42(32(58)26(15-52)74-50)76-46-38(64)34(60)28(54)22( 1134.53 BXGC0015722 2,3,3-tribromoacrylic acid C3HBr3O2 UKFXMSBXHCEXIK-UHFFFAOYSA-N BrC(=C(C(=O)O)Br)Br InChI=1S/C3HBr3O2/c4-1(2(5)6)3(7)8/h(H,7,8) 2,3,3-tribromoprop-2-enoic acid 305.75 14227575 BXGC0015723 Griffithdione C19H15NO4 XURJNCATKSWBQE-UHFFFAOYSA-N COc1cc2c3c(c1OC)c1ccccc1c(c3[nH]c(=O)c2=O)C InChI=1S/C19H15NO4/c1-9-10-6-4-5-7-11(10)15-14-12(8-13(23-2)18(15)24-3)17(21)19(22)20-16(9)14/h4-8H,1-3H3,(H,20,22) 321.1 10495999 BXGC0015724 Hyuganin B C23H26O7 NMJFVCKFWDELPC-ISGPKTFISA-N C/C=C(\C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C23H26O7/c1-7-13(4)22(26)29-20-19(28-21(25)12(2)3)17-15(30-23(20,5)6)10-8-14-9-11-16(24)27-18(14)17/h7-12,19-20H,1-6H3/b13-7-/t19-,20-/m1/s1 [(9R,10R)-8,8-dimethyl-10-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate 414.17 10319604 BXGC0015725 n.a C15H22O2 JQEOEYITCFFMNV-GCVYGYKWSA-N C[C@H]1CCC(=O)[C@]2([C@H]1CC1=C(C)CO[C@@H]1C2)C InChI=1S/C15H22O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h9,12-13H,4-8H2,1-3H3/t9-,12-,13+,15+/m0/s1 234.16 BXGC0015726 Bufotalinin C24H30O6 TYFUTHRVUVOENP-JDDPQDQSSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]32O[C@@H]3C[C@@H]1c1ccc(=O)oc1)C)O InChI=1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16-,17+,18+,19+,21+,22-,23-,24+/m0/s1 414.2 101286213 BXGC0015727 n.a C15H20O3 REFDVDWXWAWAOK-VNHYZAJKSA-N CC1=CCC[C@@]2(C)O[C@H]2CC2=C(C(=O)O[C@@H]2C1)C InChI=1S/C15H20O3/c1-9-5-4-6-15(3)13(18-15)8-11-10(2)14(16)17-12(11)7-9/h5,12-13H,4,6-8H2,1-3H3/t12-,13+,15-/m1/s1 248.14 BXGC0015728 Serratinane-5,13-dione C16H23NO2 ZNONLERYDQDGRQ-RWRNEIEHSA-N C[C@@H]1C[C@H]2CC(=O)C3C4[C@]2(C(=O)C1)CCCN4CC3 InChI=1S/C16H23NO2/c1-10-7-11-9-13(18)12-3-6-17-5-2-4-16(11,15(12)17)14(19)8-10/h10-12,15H,2-9H2,1H3/t10-,11+,12?,15?,16-/m1/s1 261.17 73357774 BXGC0015729 (1Alpha,4Alpha,5Beta,10Beta)-4,5-Dihydroxy-7(11)-Guaien-8-One C15H24O3 TXIKNNOOLCGADE-OSRDXIQISA-N CC(=C1C[C@H]2[C@H]([C@@](CC1=O)(C)O)CC[C@@]2(C)O)C InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1 (3R,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one 252.17 24834047 50429859 CHEMBL2332880 BXGC0015730 Oxalic acid, allyl nonyl ester C14H24O4 OBTRGHJXSNHSHW-UHFFFAOYSA-N CCCCCCCCCOC(=O)C(=O)OCC=C InChI=1S/C14H24O4/c1-3-5-6-7-8-9-10-12-18-14(16)13(15)17-11-4-2/h4H,2-3,5-12H2,1H3 1-O-nonyl 2-O-prop-2-enyl oxalate 256.17 6420231 BXGC0015731 n.a C56H42O12 WZKKRZSJTLGPHH-SDFHSAGUSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)C=Cc1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,5 906.27 BXGC0015732 n.a C48H76O19 AYUPCUGXBHAUAL-NCYGRLIXSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-20-10-15-47(43(61)67-40-36(57)34(55)32(53)25(19-50)64-40)16-17-48(42(59)60)23(29(47)21(20)2)8-9-27-45(6)13-12-28(44(4,5)26(45)11-14-46(27,48)7)65-41-37(58)38(30(51)22(3)62-41)66-39-35(56)33(54)31(52)24(18-49)63-39/h8,20-22,24-41,49-5 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2- 956.5 44593499 CHEMBL448499 BXGC0015733 6,7-Dimethoxy-3-(6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One C21H21NO6 JZUTXVTYJDCMDU-UHFFFAOYSA-N COc1c(OC)ccc2c1C(=O)OC2C1N(C)CCc2c1cc1OCOc1c2 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one 383.14 1309 CHEMBL1256868 BXGC0015734 n.a C29H36O15 FBSKJMQYURKNSU-FPASGECCSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 624.21 BXGC0015735 n.a C45H73NO15 MBWUSSKCCUMJHO-DFEGVTMYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4C3CC[C@]3(C4CC4C3C(C)C3(O4)CCC(CN3)C)C)C2)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H 867.5 23304986 BXGC0015736 n.a C20H18O7 UPHQJHPCLIJWKZ-UHFFFAOYSA-N CC(=CCc1c(O)c(O)ccc1c1oc2cc(O)cc(c2c(=O)c1O)O)C InChI=1S/C20H18O7/c1-9(2)3-4-11-12(5-6-13(22)17(11)24)20-19(26)18(25)16-14(23)7-10(21)8-15(16)27-20/h3,5-8,21-24,26H,4H2,1-2H3 370.11 BXGC0015737 Oxodiscoguattine C19H13NO5 UMPOYLHHDRUHOO-UHFFFAOYSA-N COc1cc(OC)cc2c1c1c3OCOc3cc3c1c(C2=O)ncc3 InChI=1S/C19H13NO5/c1-22-10-6-11-15(12(7-10)23-2)16-14-9(3-4-20-17(14)18(11)21)5-13-19(16)25-8-24-13/h3-7H,8H2,1-2H3 335.08 16126692 CHEMBL390615 BXGC0015738 n.a C22H30O7 IYEWNYOCXKRRNL-PUFVXULMSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12[C@H]3[C@@H]3O[C@@H]3[C@H](C1)C(=C)[C@H]2O)O)(C)C InChI=1S/C22H30O7/c1-9-11-7-21(17(9)24)15(14-13(11)29-14)20-8-27-22(21,26)18(25)16(20)19(3,4)6-5-12(20)28-10(2)23/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12+,13-,14-,15+,16-,17-,18+,20+,21+,22-/m1/s1 406.2 BXGC0015739 Caproic acid C6H12O2 FUZZWVXGSFPDMH-ZQBYOMGUSA-N CCCCC[14C](=O)O InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i6+2 hexanoic acid 116.08 10419159 BXGC0015740 Caloxanthone A C23H22O6 PCBFLCFTJOTIAP-UHFFFAOYSA-N CC(=CCc1c(O)c(O)cc2c1oc1cc3OC(C)(C)C=Cc3c(c1c2=O)O)C InChI=1S/C23H22O6/c1-11(2)5-6-13-19(25)15(24)9-14-21(27)18-17(28-22(13)14)10-16-12(20(18)26)7-8-23(3,4)29-16/h5,7-10,24-26H,6H2,1-4H3 5,8,9-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 394.14 10046140 BXGC0015741 Carotol C15H26O XZYQCFABZDVOPN-RRFJBIMHSA-N CC1=CC[C@]2([C@](CC1)(O)[C@@H](CC2)C(C)C)C InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m0/s1 (3S,3aR,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol 222.2 6432448 BXGC0015742 Papaverrubine B C21H23NO6 JEUAVYPZVKRQOZ-DRPMKMPGSA-N CO[C@H]1OC2c3cc(OC)c(cc3CCN[C@@H]2c2c1c1OCOc1cc2)OC InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19?,21+/m1/s1 385.15 5320410 BXGC0015743 Sophoranol C15H24N2O2 VQYBAEAOOJBSTR-QHSBEEBCSA-N O=C1CCC[C@H]2N1C[C@]1(O)CCCN3[C@@H]1[C@@H]2CCC3 InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-/m1/s1 264.18 12442899 CHEMBL3590537 BXGC0015744 islandicin 4-methyl ether C16H12O5 NNCFIAAUBKRACV-UHFFFAOYSA-N COc1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O InChI=1S/C16H12O5/c1-7-6-10(18)12-13(16(7)21-2)14(19)8-4-3-5-9(17)11(8)15(12)20/h3-6,17-18H,1-2H3 4,5-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione 284.07 11119613 CHEMBL478711 BXGC0015745 n.a C38H28N4O7 UFEIYIBAKOKKBK-MOPGFXCFSA-N O=C(c1c(C)cccc1O)O[C@H](c1cccc2c1nc1c(n2)c(cc2c1[C@H](C)c1cccc3c1n2c1cccc(c1[nH]3)C(=O)O)C(=O)O)C InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)/t18-,19+/m1/s1 652.2 BXGC0015746 Isotheaflavin C29H24O12 IPMYMEWFZKHGAX-RGTUZWOVSA-N Oc1cc2O[C@@H]([C@H](Cc2c(c1)O)O)c1cc2c(cc(c(c2c(=O)c(c1)O)O)O)[C@@H]1Oc2cc(O)cc(c2C[C@@H]1O)O InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28+,29-/m0/s1 3,4,5-trihydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one 564.13 136772796 BXGC0015747 hongdoushan B C27H40O7 CIQZPTJELMJHRG-ZNQIWVDCSA-N CCC(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@H](CC[C@]1(C[C@@H]2O)C)OC(=O)C)(C)C)C InChI=1S/C27H40O7/c1-9-21(31)34-20-12-14(2)22-18(30)13-27(8)11-10-19(32-16(4)28)15(3)23(27)25(33-17(5)29)24(20)26(22,6)7/h18-20,23-25,30H,3,9-13H2,1-2,4-8H3/t18-,19-,20-,23-,24-,25-,27-/m0/s1 476.28 11123623 CHEMBL465655 BXGC0015748 Paraherquamide I C28H31N3O5 JGNFKKUKKXSBJH-VZCHTHDKSA-N O=C1C=C([C@]23N1C[C@@]1(C[C@]4(C([C@@H]1C2)(C)C)C(=Nc1c4ccc2c1OC=CC(O2)(C)C)O)N(C3=O)C)C InChI=1S/C28H31N3O5/c1-15-11-19(32)31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)16-7-8-17-21(20(16)29-22(27)33)35-10-9-24(2,3)36-17/h7-11,18H,12-14H2,1-6H3,(H,29,33)/t18-,26+,27+,28+/m0/s1 489.23 102183347 BXGC0015749 n.a C15H21NO YKYOIMJLSMZUBA-VAWYXSNFSA-N CC(CN=C(/C=C/CCCCC#CC#C)O)C InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17)/b12-11+ (E)-N-(2-methylpropyl)undec-2-en-8,10-diynamide 231.16 5368482 CHEMBL2287715 BXGC0015750 N-[(S)-1-((3S,5S,8R,9S,10S,13S,14S,17S)-3-Dimethylamino-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-17-Yl)-Ethyl]-Formamide C24H42N2O UVZXIKHRPFCSKF-NLGFINLOSA-N OC=N[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C)C)C InChI=1S/C24H42N2O/c1-16(25-15-27)20-8-9-21-19-7-6-17-14-18(26(4)5)10-12-23(17,2)22(19)11-13-24(20,21)3/h15-22H,6-14H2,1-5H3,(H,25,27)/t16-,17-,18-,19-,20+,21-,22-,23-,24+/m0/s1 N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]formamide 374.33 44358283 50421627 CHEMBL136317 BXGC0015751 (20S)-3beta,12beta-Dihydroxy-4,4,14-trimethyl-5alpha-pregna-7,9(11)-diene-20-carboxylic acid C25H38O4 BRPIABZRYYNFFV-MUNARKKMSA-N OC(=O)[C@H]([C@H]1CC[C@@]2([C@]1(C)[C@H](O)C=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C25H38O4/c1-14(21(28)29)15-9-12-24(5)16-7-8-18-22(2,3)19(26)10-11-23(18,4)17(16)13-20(27)25(15,24)6/h7,13-15,18-20,26-27H,8-12H2,1-6H3,(H,28,29)/t14-,15+,18-,19-,20+,23+,24-,25-/m0/s1 (2S)-2-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid 402.28 101290463 BXGC0015752 (4betaH)-8alpha-(2-methylbut-2-enoyloxy)-2-oxo-1(5),10(14),11(13)-guaiatrien-12,6alpha-olide C20H22O5 QFLXCTZTPACOEB-MIQTUIGVSA-N C/C=C(/C(=O)O[C@H]1CC(=C)C2=C([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@H](CC2=O)C)\C InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6,10,14,17-18H,4-5,7-8H2,1-3H3/b9-6+/t10-,14+,17-,18-/m1/s1 [(3aR,4S,9R,9bS)-9-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 342.15 24814494 BXGC0015753 n.a C40H60O4 GFOAWJOSPPOQAR-PYWOOUHDSA-N C=C1C[C@H](C[C@@H]2C(=CCC[C@@H]2/C(=C/C[C@@H]2C(=C)CC[C@H]3[C@@]2(C)CCC[C@]3(C)C(=O)O)/C)C)[C@@]2([C@@H](C1)[C@@](C)(CCC2)C(=O)O)C InChI=1S/C40H60O4/c1-25-22-29(37(5)18-10-21-40(8,36(43)44)34(37)23-25)24-31-26(2)12-9-13-30(31)27(3)14-16-32-28(4)15-17-33-38(32,6)19-11-20-39(33,7)35(41)42/h12,14,29-34H,1,4,9-11,13,15-24H2,2-3,5-8H3,(H,41,42)(H,43,44)/b27-14+/t29-,30-,31-,32-,33+,34-,37 604.45 BXGC0015754 Epi Norgalanthamine C16H19NO3 AIXQQSTVOSFSMO-FFSVYQOJSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCNC2)C=C[C@H](C1)O InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13+,16+/m1/s1 273.14 443721 50116352 CHEMBL3604339 BXGC0015755 4-Hydroxy-2-methoxybenzoic acid C8H8O4 GWYPJBKNXSRAPX-UHFFFAOYSA-N COc1cc(O)ccc1C(=O)O InChI=1S/C8H8O4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3,(H,10,11) 4-hydroxy-2-methoxybenzoic acid 168.04 12695575 BXGC0015756 broussonin E C17H20O4 GDCSYNUJDYRGRF-UHFFFAOYSA-N COc1ccc(c(c1)O)CCCc1ccc(c(c1)O)OC InChI=1S/C17H20O4/c1-20-14-8-7-13(15(18)11-14)5-3-4-12-6-9-17(21-2)16(19)10-12/h6-11,18-19H,3-5H2,1-2H3 5-[3-(2-hydroxy-4-methoxyphenyl)propyl]-2-methoxyphenol 288.14 14213544 CHEMBL464472 BXGC0015757 taxezopidine N C39H51NO13 PQJOHGQAPUPRJS-KDPJYAIESA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@]1(C)CO3)O)C)C InChI=1S/C39H51NO13/c1-20-28(53-31(46)17-27(40(9)10)25-14-12-11-13-15-25)18-30(49-21(2)41)37(7)32(20)33(50-22(3)42)26-16-29(45)38(8)39(47,36(26,6)19-48-38)35(52-24(5)44)34(37)51-23(4)43/h11-15,26-28,30,32-35,47H,1,16-19H2,2-10H3/t26-,27+,28-,30-,32-,33+,3 741.34 11285620 CHEMBL504857 BXGC0015758 Salpriolactone C15H14O3 CHCQNBTYGKQUQV-UHFFFAOYSA-N CC(c1cc2ccc(c3c2c(c1O)OC3=O)C)C InChI=1S/C15H14O3/c1-7(2)10-6-9-5-4-8(3)11-12(9)14(13(10)16)18-15(11)17/h4-7,16H,1-3H3 242.09 15627936 BXGC0015759 5,6,8,3',6'-Pentamethoxy Flavone C20H20O7 CQPMEFLLFKGIJL-UHFFFAOYSA-N COc1ccc(c(c1)c1cc(=O)c2c(o1)c(OC)cc(c2OC)OC)OC InChI=1S/C20H20O7/c1-22-11-6-7-14(23-2)12(8-11)15-9-13(21)18-19(26-5)16(24-3)10-17(25-4)20(18)27-15/h6-10H,1-5H3 2-(2,5-dimethoxyphenyl)-5,6,8-trimethoxychromen-4-one 372.12 25022469 CHEMBL498139 BXGC0015760 Puerarin C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 416.11 5281807 50129558 CHEMBL486386 BXGC0015761 n.a C72H112O22 HJYKACCSQQWBTM-KGDXPWTRSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]2(CCC([C@H]3OC[C@]4([C@@H](O3)[C@H](O)C[C@]3([C@H]4CC[C@@]4([C@@H]3CC=C3[C@@]4(C)CC[C@@]4([C@H]3[C@H](O)C(CC4)(C)C)C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)(C)C)CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@H]([ InChI=1S/C72H112O22/c1-61(2)22-27-72(59(88)94-56-51(82)49(80)47(78)40(33-74)91-56)28-24-67(9)36(45(72)53(61)84)14-16-43-63(5)31-38(76)54-65(7,41(63)17-19-69(43,67)11)34-89-60(92-54)62(3,4)21-25-71(58(87)93-55-50(81)48(79)46(77)39(32-73)90-55)26-23-66(8)35 1328.76 BXGC0015762 Nepetalic anhydride C21H32O5 HXFBSJZTEMCZFX-UHFFFAOYSA-N CC1CCC2C1C(=O)OC(C2C)OC1(C)OC(=O)C2C(C1C)CCC2C InChI=1S/C21H32O5/c1-10-6-8-14-12(3)20(24-18(22)16(10)14)26-21(5)13(4)15-9-7-11(2)17(15)19(23)25-21/h10-17,20H,6-9H2,1-5H3 3-[(4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl)oxy]-3,4,7-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one 364.22 5320122 BXGC0015763 n.a C28H40O4 FKARAOWYAAUAFW-XQNXJKPZSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@H]1CCc1c2cc(O)c(c1C)O)C)C InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20-,21-,24-,25+,26-,27-,28+/m1/s1 440.29 BXGC0015764 Bicyclo[3.2.0]hept-6-ene C7H10 LMULYBMQCQUKHQ-UHFFFAOYSA-N C1CC2C(C1)C=C2 InChI=1S/C7H10/c1-2-6-4-5-7(6)3-1/h4-7H,1-3H2 bicyclo[3.2.0]hept-6-ene 94.08 138390 BXGC0015765 (7abeta)-Hexahydro-3alpha-(hydroxymethyl)-1H-pyrrolizine-1beta,2beta,7alpha-triol C8H15NO4 AIQMLBKBQCVDEY-YOWKYNACSA-N OC[C@H]1[C@H](O)[C@@H]([C@@H]2N1CC[C@@H]2O)O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8+/m0/s1 (1R,2S,3S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 189.1 21576627 BXGC0015766 Andrographolide C20H30O5 BOJKULTULYSRAS-OTESTREVSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\[C@H](O)COC1=O)C InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 350.21 5318517 DB05767 50084419 CHEMBL186141 BXGC0015767 n.a C50H78O5 AOUGNCPHJBSCDC-WUUBZBNVSA-N O=C([C@H]1CC=C(C[C@]1(C)C(=O)O)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C50H78O5/c1-31(33-18-23-47(9)39-17-16-37-43(4,5)40(52)20-25-49(37)30-50(39,49)27-26-46(33,47)8)28-35(51)34-14-12-32(29-45(34,7)41(53)54)13-15-38-44(6)22-11-21-42(2,3)36(44)19-24-48(38,10)55/h12,31,33-34,36-39,55H,11,13-30H2,1-10H3,(H,53,54)/t31-, 758.58 BXGC0015768 pyrazofurin C9H13N3O6 XESARGFCSKSFID-FLLFQEBCSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc(c1O)C(=O)N InChI=1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7-,8+/m1/s1 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1H-pyrazole-3-carboxamide 259.08 135413551 CHEMBL2105330 BXGC0015769 p-coumaroyl shikimic acid C16H16O7 LKLFKFQUYFROPV-ADMZAUMBSA-N O=C(O[C@@H]1C=C(C[C@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(cc1)O InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1 (3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid 320.09 71447328 6TO BXGC0015770 (2S)-N-Hydroxybenzylanabasine C17H20N2O QKGCWXDVBXIISA-INIZCTEOSA-N Oc1ccccc1CN1CCCC[C@H]1c1cccnc1 InChI=1S/C17H20N2O/c20-17-9-2-1-6-15(17)13-19-11-4-3-8-16(19)14-7-5-10-18-12-14/h1-2,5-7,9-10,12,16,20H,3-4,8,11,13H2/t16-/m0/s1 2-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenol 268.16 29955678 CHEMBL2386319 BXGC0015771 chebulagic acid C41H30O27 HGJXAVROWQLCTP-JAFBINOWSA-N OC(=O)C[C@@H]1C(=O)OC2C3COC(=O)c4cc(O)c(c(c4c4c(C(=O)OC2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30- 954.1 118701409 BXGC0015772 Methyl quadrangularate D C32H50O4 ZACJGBOXIXVNST-WYANDTGISA-N COC(=O)[C@]1(C)[C@@H](O)C[C@H]2[C@]34[C@H]1CC[C@@H]1[C@@]4(C3)[C@H](O2)C[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C InChI=1S/C32H50O4/c1-18(2)19(3)9-10-20(4)21-13-14-28(5)22-11-12-23-30(7,27(34)35-8)24(33)15-25-32(23)17-31(22,32)26(36-25)16-29(21,28)6/h18,20-26,33H,3,9-17H2,1-2,4-8H3/t20-,21-,22+,23+,24+,25+,26-,28+,29-,30+,31+,32-/m1/s1 498.37 10505502 CHEMBL334052 BXGC0015773 Veraguamide A C37H59BrN4O8 WWYBIFCBAWCPFI-AVCHBABLSA-N BrC#CCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]1C)O)C(C)C)C)C(C)C)[C@H](CC)C InChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1 (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone 766.35 53355336 CHEMBL1783105 BXGC0015774 Lupeol acetate C32H52O2 ODSSDTBFHAYYMD-NGVVAROZSA-N CC(=O)O[C@H]1CC[C@@]2([C@H](C1(C)C)CC[C@]1([C@@H]2CC[C@@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@H](CC1)C(=C)C)C)C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24+,25-,26+,27+,29-,30-,31-,32+/m1/s1 [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate 468.4 11908310 BXGC0015775 VOGELIN E C20H18O6 NEQDXCVCMNDZJU-BIIKFXOESA-N OC/C(=C/Cc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)/C InChI=1S/C20H18O6/c1-11(9-21)2-3-13-6-12(4-5-16(13)23)15-10-26-18-8-14(22)7-17(24)19(18)20(15)25/h2,4-8,10,21-24H,3,9H2,1H3/b11-2+ 5,7-dihydroxy-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]chromen-4-one 354.11 10904337 CHEMBL459026 BXGC0015776 9-Decenyl hexanoate C16H30O2 DIXHGNMBGFNHPV-UHFFFAOYSA-N CCCCCC(=O)OCCCCCCCCC=C InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3H,1,4-15H2,2H3 dec-9-enyl hexanoate 254.22 536237 BXGC0015777 6-Phenyl-7,8-dimethoxy-1H-phenalen-1-one C21H16O3 CKZPJNJRYRLITF-UHFFFAOYSA-N COc1c(OC)cc2c3c1c(ccc3C=CC2=O)c1ccccc1 InChI=1S/C21H16O3/c1-23-18-12-16-17(22)11-9-14-8-10-15(13-6-4-3-5-7-13)20(19(14)16)21(18)24-2/h3-12H,1-2H3 7,8-dimethoxy-6-phenylphenalen-1-one 316.11 85730248 BXGC0015778 Cembrene C20H32 DMHADBQKVWXPPM-HJGUKDBDSA-N C/C/1=C/CC/C(=C\C/C=C(\C=C/C(CC1)C(C)C)/C)/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10-,19-11- (1Z,3Z,6Z,10Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 272.25 5377896 BXGC0015779 Anisole C7H8O RDOXTESZEPMUJZ-UHFFFAOYSA-N COc1ccccc1 InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 anisole 108.06 7519 50386177 CHEMBL278024 BXGC0015780 Orthosiphonone B C38H42O11 DCFZKBTZZMFTED-ZHKQRIMUSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)C(=O)C1(C)C InChI=1S/C38H42O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-29,31,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,31+,36+,37+,38+/m1/s1 [(2R,4R,4aS,4bS,5R,6R,8aR,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,5,6,8a,9,10-octahydrophenanthren-4-yl] benzoate 674.27 10055285 BXGC0015781 Pulcherrimin E C36H38O10 FAUSVBIISDNTJL-CZMQKNOHSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@@H]1OC(=O)c1ccccc1)(O)[C@@](C)(C(=O)O)[C@H](CC2)OC(=O)c1ccccc1)C InChI=1S/C36H38O10/c1-20-24-16-18-43-26(24)19-25-28(20)29(44-21(2)37)30(46-32(39)23-13-9-6-10-14-23)36(42)34(25,3)17-15-27(35(36,4)33(40)41)45-31(38)22-11-7-5-8-12-22/h5-14,16,18,20,25,27-30,42H,15,17,19H2,1-4H3,(H,40,41)/t20-,25-,27-,28-,29+,30+,34+,35+, (3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-6-acetyloxy-3,5-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 630.25 11157932 BXGC0015782 Heteroxanthin C40H56O4 ZEXQVPRPMQVOFT-DGDOQUKGSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+, (1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethylcyclohexane-1,2,4-triol 600.42 102146782 BXGC0015783 n.a C17H20N2O2 BBKITNAKQHKIJO-QGZVFWFLSA-N Oc1ccccc1CN1CCCC[C@@]1(O)c1cccnc1 InChI=1S/C17H20N2O2/c20-16-8-2-1-6-14(16)13-19-11-4-3-9-17(19,21)15-7-5-10-18-12-15/h1-2,5-8,10,12,20-21H,3-4,9,11,13H2/t17-/m1/s1 (2R)-1-[(2-hydroxyphenyl)methyl]-2-pyridin-3-ylpiperidin-2-ol 284.15 71726245 CHEMBL2386322 BXGC0015784 n.a C12H22N2O JBALUFGTAJXLSF-MXWKQRLJSA-N CC[C@H](C(=N[C@@H]1CCN2[C@H]1CCC2)O)C InChI=1S/C12H22N2O/c1-3-9(2)12(15)13-10-6-8-14-7-4-5-11(10)14/h9-11H,3-8H2,1-2H3,(H,13,15)/t9-,10-,11+/m1/s1 210.17 BXGC0015785 Cannabisin D C36H36N2O8 XYTYRVFKBJENPE-KKLWWLSJSA-N COc1cc2C=C(C(=O)NCCc3ccc(cc3)O)[C@H]([C@@H](c2cc1O)c1ccc(c(c1)OC)O)C(=NCCc1ccc(cc1)O)O InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)/t33-,34-/m1/s1 (1R,2S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6-methoxy-1,2-dihydronaphthalene-2,3-dicarboxamide 624.25 44584134 CHEMBL445592 BXGC0015786 (4S,5S)-germacrone-4,5-epoxide C15H22O2 DWGVRYKQVZGSIB-LSDHHAIUSA-N CC1=CCC[C@@]2(C)O[C@H]2CC(=C(C)C)C(=O)C1 InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/t14-,15+/m0/s1 (1S,10R)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one 234.16 91753231 BXGC0015787 Shermilamine C C24H22N4O2S HYPFBWXPSYPBCL-UHFFFAOYSA-N CC(=CC(=NCCc1c2SCC(=Nc2c2c3c1[nH]c1ccccc1c3ccn2)O)O)C InChI=1S/C24H22N4O2S/c1-13(2)11-18(29)25-9-8-16-21-20-15(14-5-3-4-6-17(14)27-21)7-10-26-22(20)23-24(16)31-12-19(30)28-23/h3-7,10-11,27H,8-9,12H2,1-2H3,(H,25,29)(H,28,30) 430.15 10025716 CHEMBL127939 BXGC0015788 Leopersin J C20H32O5 DLRAPJNZWMSBAN-SLPHXCNMSA-N OC1OC[C@]2(C1)CC[C@@]1(O2)[C@H](C)C(=O)[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)O InChI=1S/C20H32O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12-13,15-16,21,23H,5-11H2,1-4H3/t12-,13?,15-,16+,18+,19-,20-/m1/s1 352.22 102427309 BXGC0015789 Oripavine C18H19NO3 ZKLXUUYLEHCAMF-UUWFMWQGSA-N COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 (4R,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-ol 297.14 5462306 CHEMBL437602 BXGC0015790 Aristoloterpenate-Iii C32H31NO8 CNCKKGCRDGSHDH-RKTZXBDWSA-N O=C/C/1=C/[C@@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)N(=O)=O InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14+/t22-/m1/s1 [(1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate 557.2 10507017 CHEMBL508460 BXGC0015791 Ipolamiide C17H26O11 RWMXKBUPLSNIJL-JLXMPPGHSA-N OC[C@H]1O[C@@H](OC2OC=C([C@@]3([C@H]2[C@@](C)(O)CC3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15?,16+,17+/m1/s1 methyl (4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 406.15 24177537 BXGC0015792 (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-9alpha,10abeta-dihydroxy-5-(oleoyloxy)methyl-8beta-(acetyloxy)-7,8-methano-3,3abeta,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene C40H62O7 CUEBPOLGBRSPMP-WIVYDGDASA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)O InChI=1S/C40H62O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h14-15,23,25,28,31-33,36-37,44-45H,7-13,16-22,24,26H2,1-6H3/b15-14-/t28-,31-,32-,33+,36-,37- 654.45 73354873 CHEMBL2375791 BXGC0015793 3-Oxo-16alpha-hydroxy-D:A-friedoolean-27-oic acid 27,16-lactone C30H46O3 IUBMQGHIJKYGTC-YSNNSWNFSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]23[C@]1(C)C[C@@H](OC2=O)[C@@]1([C@H]3CC(C)(C)CC1)C InChI=1S/C30H46O3/c1-18-19(31)8-9-20-26(18,4)11-10-21-27(20,5)14-15-30-22-16-25(2,3)12-13-28(22,6)23(33-24(30)32)17-29(21,30)7/h18,20-23H,8-17H2,1-7H3/t18-,20+,21-,22+,23+,26+,27-,28-,29+,30-/m0/s1 454.34 10928543 BXGC0015794 benzoylaconine C32H45NO10 DHJXZSFKLJCHLH-KYSNEVMMSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30- 603.3 20055771 CHEMBL2062825 BXGC0015795 n.a C38H46N2O8 QXENAONMUSFVCF-QQWBOOKQSA-N CO[C@H]1C2=C([C@]3([C@@H]1[C@H](O)[C@@H]3O)C(=N)O)/C=C\C(=O)[C@@]13C(=N[C@H]([C@@H]1[C@H](C)C(=C)[C@H]([C@@H]3/C=C/C[C@@H](CCCC2=O)C)O)Cc1ccccc1)O InChI=1S/C38H46N2O8/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)37(24,29)27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)38(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40, 658.33 BXGC0015796 2-Methoxyhydroquinone C7H8O3 LAQYHRQFABOIFD-UHFFFAOYSA-N COc1cc(O)ccc1O InChI=1S/C7H8O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4,8-9H,1H3 2-methoxybenzene-1,4-diol 140.05 69988 50297425 CHEMBL551075 BXGC0015797 5-Methoxyafrormosin C18H16O6 CHDLFAIVPUPGAT-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(OC)c(c(c2)O)OC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-14-8-13(19)17(22-2)18(23-3)15(14)16(12)20/h4-9,19H,1-3H3 7-hydroxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one 328.09 10782482 CHEMBL457449 BXGC0015798 ent-Kaurene C20H32 ONVABDHFQKWOSV-HPUSYDDDSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1 272.25 11966109 BXGC0015799 Dorsmanin D C26H28O7 YRKLNCSPCWVPPC-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(CC=C(C)C)c(O)c(c(c2c(=O)c1O)O)CC=C(C)C InChI=1S/C26H28O7/c1-13(2)6-9-16-21(28)17(10-7-14(3)4)26-20(22(16)29)23(30)24(31)25(33-26)15-8-11-18(27)19(12-15)32-5/h6-8,11-12,27-29,31H,9-10H2,1-5H3 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one 452.18 10599726 BXGC0015800 cis-Martynoside C31H40O15 WLWAYPFRKDSFCL-LDMHTXDHSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C\c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6-/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/ [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 652.24 10349304 BXGC0015801 Catiguanin B C25H22O10 XECJBJHITROSPL-WSONZKGWSA-N COC(=O)C[C@@H]1c2c(cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)Oc2c1cc(O)c(c2)O InChI=1S/C25H22O10/c1-33-22(32)7-12-11-5-17(29)18(30)9-20(11)34-21-8-15(27)13-6-19(31)24(35-25(13)23(12)21)10-2-3-14(26)16(28)4-10/h2-5,8-9,12,19,24,26-31H,6-7H2,1H3/t12-,19+,24+/m0/s1 methyl 2-[(2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano[2,3-a]xanthen-12-yl]acetate 482.12 24762916 CHEMBL437966 BXGC0015802 pseudostellarin D C36H55N7O8 AEYSUFUZZXZLEV-GDDZAWJESA-N CC[C@@H]([C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)CN=C([C@@H](N=C(CN=C([C@@H](N=C1O)CC(C)C)O)O)Cc1ccc(cc1)O)O)C InChI=1S/C36H55N7O8/c1-7-22(6)31-36(51)41-25(15-20(2)3)32(47)37-18-29(45)39-27(17-23-10-12-24(44)13-11-23)33(48)38-19-30(46)43-14-8-9-28(43)35(50)40-26(16-21(4)5)34(49)42-31/h10-13,20-22,25-28,31,44H,7-9,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,50)( (6S,12S,15S,18S,21S)-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone 713.41 10055626 BXGC0015803 kaempferol 3-O-(6"-O-feruloyl)-glucoside C31H28O14 RKHQLCNACMCZQU-GWPISODLSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C31H28O14/c1-41-20-10-14(2-8-18(20)34)3-9-23(36)42-13-22-25(37)27(39)28(40)31(44-22)45-30-26(38)24-19(35)11-17(33)12-21(24)43-29(30)15-4-6-16(32)7-5-15/h2-12,22,25,27-28,31-35,37,39-40H,13H2,1H3/b9-3+/t22-,25-,27+,28-,31+/m1/s1 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 624.15 23265189 BXGC0015804 Pomolic acid C30H48O4 ZZTYPLSBNNGEIS-BXULORFCSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22-,23?,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 9956482 BXGC0015805 n.a C37H38O19 NDRLBVWGLKJENX-OTOOEMNYSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)C=Cc4ccc(c(c4)OC)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H38O19/c1-50-24-8-15(2-5-20(24)41)3-7-28(43)51-14-27-30(45)32(47)34(49)37(56-27)54-25-12-18-22(52-35(25)16-4-6-19(40)21(42)9-16)10-17(39)11-23(18)53-36-33(48)31(46)29(44)26(13-38)55-36/h2-12,26-27,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,4 788.22 BXGC0015806 artocarpetin C16H12O6 VOCATNAJXJSCLN-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1O)O InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)10-3-2-8(17)4-11(10)18/h2-7,17-19H,1H3 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one 300.06 12308618 CHEMBL460552 BXGC0015807 Phrymarolin-II C23H22O10 CXBGSWYZVZJURE-IOHJPFMUSA-N COc1cc2OCOc2cc1C1OCC2(C1CO[C@@H]2Oc1ccc2c(c1)OCO2)OC(=O)C InChI=1S/C23H22O10/c1-12(24)33-23-9-27-21(14-6-19-20(31-11-30-19)7-17(14)25-2)15(23)8-26-22(23)32-13-3-4-16-18(5-13)29-10-28-16/h3-7,15,21-22H,8-11H2,1-2H3/t15?,21?,22-,23?/m1/s1 [(3R)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate 458.12 5320534 BXGC0015808 Levallorphan C19H25NO OZYUPQUCAUTOBP-QXAKKESOSA-N C=CCN1CC[C@@]23[C@H]([C@H]1Cc1c3cc(cc1)O)CCCC2 InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1 283.19 5359371 DB00504 50326673 CHEMBL1254682 BXGC0015809 n.a C22H26O4 MXUPLQRDHTZMSF-LJQANCHMSA-N COc1c(OC)c(cc2c1cc1C=C[C@H](C(c1cc2=O)(C)C)O)C(C)C InChI=1S/C22H26O4/c1-12(2)14-10-15-16(21(26-6)20(14)25-5)9-13-7-8-19(24)22(3,4)17(13)11-18(15)23/h7-12,19,24H,1-6H3/t19-/m1/s1 354.18 BXGC0015810 n.a C29H34O6 ATXDIAGUPUENCR-LSBQCYCWSA-N O=C(O[C@@H]1[C@H](O)[C@H]2[C@@H](C)C3=CC(=O)OC3=C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C)/C=C/c1ccccc1 InChI=1S/C29H34O6/c1-17-19-15-23(31)34-21(19)16-20-24(17)25(32)26(29(33)27(2,3)13-8-14-28(20,29)4)35-22(30)12-11-18-9-6-5-7-10-18/h5-7,9-12,15-17,20,24-26,32-33H,8,13-14H2,1-4H3/b12-11+/t17-,20-,24-,25+,26+,28+,29+/m0/s1 478.24 BXGC0015811 Synephrine C9H13NO2 YRCWQPVGYLYSOX-SECBINFHSA-N CNC[C@H](c1ccc(cc1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol 167.09 667452 BXGC0015812 Pteroside B C20H28O7 UQYNGSPDPASNLN-BLAIOOKWSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@@H](C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14-,17-,18+,19-,20-/m1/s1 (2R)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 380.18 134279 CHEMBL4089910 BXGC0015813 3-caffeoyl-4-sinapoylquinic acid C27H28O13 BEDSGEULUAVXQH-UEMFYZCUSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)C[C@@](C[C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)(O)C(=O)O)cc(c1O)OC InChI=1S/C27H28O13/c1-37-19-10-15(11-20(38-2)24(19)33)5-8-23(32)40-25-18(30)12-27(36,26(34)35)13-21(25)39-22(31)7-4-14-3-6-16(28)17(29)9-14/h3-11,18,21,25,28-30,33,36H,12-13H2,1-2H3,(H,34,35)/b7-4+,8-5+/t18-,21-,25-,27-/m0/s1 (1S,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 560.15 6450024 BXGC0015814 ethyl N-docosanoylanthranilate C31H53NO3 ZCKYIMVVSFEAIM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=Nc1ccccc1C(=O)OCC)O InChI=1S/C31H53NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30(33)32-29-26-24-23-25-28(29)31(34)35-4-2/h23-26H,3-22,27H2,1-2H3,(H,32,33) ethyl 2-(docosanoylamino)benzoate 487.4 5317244 BXGC0015815 5,8,2'-Trihydroxy-6,7-dimethoxyflavone C17H14O7 BYGRZBWUKYXRHL-UHFFFAOYSA-N COc1c(O)c2oc(cc(=O)c2c(c1OC)O)c1ccccc1O InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3 5,8-dihydroxy-2-(2-hydroxyphenyl)-6,7-dimethoxychromen-4-one 330.07 156993 BXGC0015816 n.a C58H72O33 XFVMNOJLRUSDGN-XWXNYIGSSA-N OC[C@@H]1O[C@]([C@@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)OC(=O) InChI=1S/C58H72O33/c1-25(63)79-23-36-49(85-38(67)17-11-26-8-13-29(64)14-9-26)50(87-56-47(76)44(73)48(35(22-62)83-56)86-54-45(74)42(71)39(68)32(19-59)81-54)51(88-55-46(75)43(72)40(69)33(20-60)82-55)57(84-36)91-58(24-80-37(66)16-12-27-10-15-30(65)31(18-27)7 1296.4 BXGC0015817 Bornyl cinnamate C19H24O2 ACTRLDZRLKIJEH-FXOMATFNSA-N O=C(O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)/C=C/c1ccccc1 InChI=1S/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/b10-9+/t15-,16+,19+/m0/s1 [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate 284.18 6437618 BXGC0015818 1-Hydroxybisabola-2,10-dien-4-one C15H24O2 YDCNFZXDPQSPKG-LNSITVRQSA-N CC(=CCC[C@@H]([C@H]1CC(=O)C(=C[C@@H]1O)C)C)C InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13,15,17H,5,7,9H2,1-4H3/t11-,13+,15-/m0/s1 236.18 134715066 BXGC0015819 Teresantalol C10H16O ZWUWJJHLJNLVDD-UHFFFAOYSA-N OCC1(C)C2CC3C1(C)C3C2 InChI=1S/C10H16O/c1-9(5-11)6-3-7-8(4-6)10(7,9)2/h6-8,11H,3-5H2,1-2H3 (2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)methanol 152.12 578221 BXGC0015820 .beta.-Cubebene C15H24 FSRZGYRCMPZNJF-UHFFFAOYSA-N CC(C1CCC(C23C1C2C(=C)CC3)C)C InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3 204.19 518814 BXGC0015821 radicinol C12H14O5 RMDHRYWEFJLSJF-AVJAUVGNSA-N C/C=C/c1cc2O[C@@H](C)[C@@H]([C@H](c2c(=O)o1)O)O InChI=1S/C12H14O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10-11,13-14H,1-2H3/b4-3+/t6-,10-,11-/m0/s1 (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one 238.08 6442696 BXGC0015822 2'-METHYLACETOPHENONE C9H10O YXWWHNCQZBVZPV-UHFFFAOYSA-N CC(=O)c1ccccc1C InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3 1-(2-methylphenyl)ethanone 134.07 11340 BXGC0015823 (-)-alpha-amorphene C15H24 QMAYBMKBYCGXDH-SOUVJXGZSA-N CC1=C[C@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m0/s1 (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene 204.19 12306052 BXGC0015824 campestanol C28H50O ARYTXMNEANMLMU-ATEDBJNTSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 402.39 119394 BXGC0015825 Hierochin D C19H20O6 OSZZBMLGHKRVIR-RNYZBBNUSA-N OC/C=C/c1cc2c(c(c1)O)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C19H20O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,14,18,20-23H,6,10H2,1H3/b3-2+/t14-,18+/m1/s1 (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1-benzofuran-7-ol 344.13 11057050 BXGC0015826 chrysophanol dimethyl ether C17H14O4 LODCICIWBUFMMY-UHFFFAOYSA-N COc1cc(C)cc2c1C(=O)c1c(C2=O)cccc1OC InChI=1S/C17H14O4/c1-9-7-11-15(13(8-9)21-3)17(19)14-10(16(11)18)5-4-6-12(14)20-2/h4-8H,1-3H3 1,8-dimethoxy-3-methylanthracene-9,10-dione 282.09 189763 CHEMBL289530 BXGC0015827 GenkwanineVIII C34H38O9 GTAFWCGUENLFRZ-HUKYAWAZSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H](C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(39-28(36)21-11-7-5-8-12-21)32(23,38)29(37)31(17-35)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23+,24+,25-,26+,27-,29+,30+,31-,32+, 590.25 71593549 CHEMBL3915377 BXGC0015828 Acetylferulic acid C12H12O5 IHKNVZISLLDMOR-GQCTYLIASA-N COc1cc(/C=C/C(=O)O)ccc1OC(=O)C InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+ (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid 236.07 5354677 CHEMBL33539 BXGC0015829 sucrose C8H16O6 WYUFTYLVLQZQNH-CBQIKETKSA-N CCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1 (2S,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol 208.09 9815668 CHEMBL2059297 BXGC0015830 n.a C46H34O30 ZVFDKYBWZMATCT-DMIFCWSGSA-N O[C@H]1CO[C@]([C@@H]([C@@H]1O)O)(O)[C@H]1[C@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O InChI=1S/C46H34O30/c47-9-1-6-14(28(55)24(9)51)15-7(2-10(48)25(52)29(15)56)43(67)74-37-13(5-71-41(6)65)73-42(66)8-3-11(49)26(53)30(57)16(8)17-20-18(32(59)35(62)31(17)58)19-21-22(34(61)36(63)33(19)60)23(38(75-45(21)69)39(37)76-44(20)68)46(70)40(64)27(54)12( 1066.11 BXGC0015831 1-Isopropenyl-2-methoxybenzene C10H12O MERMDWYLTGRJPN-UHFFFAOYSA-N COc1ccccc1C(=C)C InChI=1S/C10H12O/c1-8(2)9-6-4-5-7-10(9)11-3/h4-7H,1H2,2-3H3 1-methoxy-2-prop-1-en-2-ylbenzene 148.09 517803 BXGC0015832 L-Aminobutyric Acid-d3 C4H9NO2 QWCKQJZIFLGMSD-SRQSVDBESA-N C([2H])(C[C@@H](C(=O)O)N)([2H])[2H] InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/i1D3 (2S)-2-amino-4,4,4-trideuteriobutanoic acid 103.06 11966099 BXGC0015833 denudatine C22H33NO2 OVXLNQAYPUEDSI-ZAWREGRRSA-N CCN1C[C@]2(C)CCC[C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@H](CC1)C(=C)[C@H]2O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1 343.25 92854548 BXGC0015834 24-methylenecholesta-4,6,8(14)-trien-3-one C28H40O UGOZEFNSEBBVGY-JWFIUXRNSA-N C=C(C(C)C)CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,17-18,20,24,26H,3,7-8,11-16H2,1-2,4-6H3/t20-,24-,26+,27+,28-/m1/s1 (9R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 392.31 101621993 BXGC0015835 epi-Eudesmol C15H26O WMOPMQRJLLIEJV-DOMZBBRYSA-N CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(O)(C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol 222.2 6430754 BXGC0015836 Cussoracoside E C26H40O9 ZEQWNCCUXZWGMJ-OBENPHAASA-N OC[C@H]1O[C@@H](OC(=O)[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CC[C@]24[C@H]3C[C@H]([C@H](C2)C(=C)C4)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O9/c1-12-9-26-7-4-16-24(2,17(26)8-14(28)13(12)10-26)6-5-18(29)25(16,3)23(33)35-22-21(32)20(31)19(30)15(11-27)34-22/h13-22,27-32H,1,4-11H2,2-3H3/t13-,14-,15-,16+,17+,18-,19-,20+,21-,22+,24-,25+,26-/m1/s1 496.27 11827149 BXGC0015837 1,3,6-Heptatriene, 2,5,6-trimethyl- C10H16 PSZBPDGPFVFTSW-VOTSOKGWSA-N CC(=C)/C=C/C(C(=C)C)C InChI=1S/C10H16/c1-8(2)6-7-10(5)9(3)4/h6-7,10H,1,3H2,2,4-5H3/b7-6+ (3E)-2,5,6-trimethylhepta-1,3,6-triene 136.13 5352486 BXGC0015838 n.a C58H94O25 BZNWOOPEAHPLQV-HITXLQCSSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@ InChI=1S/C58H94O25/c1-24-34(62)39(67)42(70)47(77-24)81-45-36(64)28(60)20-74-50(45)76-22-30-38(66)41(69)44(72)49(79-30)83-52(73)58-17-15-53(3,4)19-27(58)26-9-10-32-54(5)13-12-33(55(6,23-59)31(54)11-14-57(32,8)56(26,7)16-18-58)80-51-46(37(65)29(61)21-75-51) 1190.61 BXGC0015839 Shizukafuranol C15H22O2 SUKDEKGXCURCRC-RBSFLKMASA-N Cc1coc2c1C[C@H]1[C@](C)(O)CCC[C@@]1(C2)C InChI=1S/C15H22O2/c1-10-9-17-12-8-14(2)5-4-6-15(3,16)13(14)7-11(10)12/h9,13,16H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 (4aR,5R,8aR)-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-5-ol 234.16 14239916 CHEMBL4176079 BXGC0015840 (+)-11-Epispathulenol C15H24O FRMCCTDTYSRUBE-KMCWBVRRSA-N C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@@]3(C)O)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m0/s1 (1aR,4aR,7R,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 220.18 13854256 BXGC0015841 futoxide C18H18O8 ASAWUXMEXFAFMU-DBDULZNHSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@H]2O[C@H]2[C@@H]2[C@@]1(COC(=O)c1ccccc1)O2 InChI=1S/C18H18O8/c1-9(19)23-13-12-14(25-12)16-18(26-16,15(13)24-10(2)20)8-22-17(21)11-6-4-3-5-7-11/h3-7,12-16H,8H2,1-2H3/t12-,13-,14-,15+,16-,18+/m1/s1 362.1 161314 CHEMBL1976475 BXGC0015842 n.a C50H72O21 KAVBYCJSGNMGIX-AGTRHXBTSA-N CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2C[C@@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O[C@@H]2O[C@H](C)C(=O)[C@@H]([C@H]2O)O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C InChI=1S/C50H72O21/c1-19-17-62-50(44(60)39(19)69-45-38(59)37(58)35(56)21(3)63-45)20(2)34-32(71-50)16-30-28-11-10-26-14-27(54)15-33(49(26,9)29(28)12-13-48(30,34)8)68-46-41(36(57)31(55)18-61-46)70-47-43(67-25(7)53)42(66-24(6)52)40(22(4)64-47)65-23(5)51/h10, 1008.46 BXGC0015843 Kadsulactone C30H44O3 VBYGVAYPZKNUEG-URUADFBUSA-N CC1=CC[C@@H](OC1=O)[C@H](C1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C30H44O3/c1-18-7-8-21(33-25(18)32)19(2)20-11-13-28(6)23-10-9-22-26(3,4)24(31)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-23H,8-17H2,1-6H3/t19-,20?,21+,22-,23-,27+,28-,29+,30-/m0/s1 452.33 101239336 BXGC0015844 Isosinomenine C19H23NO4 OWDQPILTDJLGCN-VPZZIHKRSA-N COC1=C[C@@]23CCN([C@@H]([C@H]2CC1=O)Cc1c3c(O)c(cc1)OC)C InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13-,19+/m1/s1 329.16 15976471 BXGC0015845 n.a C24H30O9 HMNKPIJMXBZMJF-VJMDVDLKSA-N COC(=O)C[C@@H]([C@@]1(C)CC(=O)[C@@H]([C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1cocc1)C)C)O)O InChI=1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14-,15+,17+,18+,19-,21+,22+,23+,24-/m1/s1 462.19 BXGC0015846 Isopropenyl acetone C6H10O VADUDTKCGJKNDY-UHFFFAOYSA-N CC(=C)CC(=O)C InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3 4-methylpent-4-en-2-one 98.07 19543 BXGC0015847 n.a C21H32O2 ORNBQBCIOKFOEO-STZXPNGSSA-N O[C@@H]1CC[C@]2(C(=CCC3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16?,17-,18+,19+,20+,21-/m1/s1 1-[(3R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 316.24 BXGC0015848 [Diacetoxy-hydroxy-tetramethyl-[(E)-3-phenylprop-2-enoyl]oxy-[?]yl] benzoate C35H40O10 OVQQPOHQLNLSCP-HHATXKITSA-N O=C(O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C/c1ccccc1 InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17+/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1 620.26 25016918 50153719 CHEMBL499498 BXGC0015849 3-[(E)-1,3-Benzodioxole-5-ylmethylene]-7-hydroxy-2,3-dihydro-4H-1-benzopyran-4-one C17H12O5 HPJGZAXOFFZALE-VZUCSPMQSA-N Oc1ccc2c(c1)OC/C(=C\c1ccc3c(c1)OCO3)/C2=O InChI=1S/C17H12O5/c18-12-2-3-13-15(7-12)20-8-11(17(13)19)5-10-1-4-14-16(6-10)22-9-21-14/h1-7,18H,8-9H2/b11-5+ (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-7-hydroxychromen-4-one 296.07 18778791 BXGC0015850 3-Methyloxindole C9H9NO BBZCPUCZKLTAJQ-LURJTMIESA-N OC1=Nc2c([C@@H]1C)cccc2 InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)/t6-/m0/s1 (3S)-3-methyl-1,3-dihydroindol-2-one 147.07 640571 BXGC0015851 n.a C27H22O18 TXPZOUVETLGUPE-WKYFHWKMSA-N OC[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@@H]1[C@H](O)c3c(O)c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17+,21+,23-,24+/m0/s1 634.08 BXGC0015852 australine C8H15NO4 AIQMLBKBQCVDEY-FMDGEEDCSA-N OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1CC[C@H]2O)O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m1/s1 (1R,2R,3R,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 189.1 72360 CHEMBL469429 BXGC0015853 (Z)-Benzaldehyde oxime C7H7NO VTWKXBJHBHYJBI-VURMDHGXSA-N O/N=C\c1ccccc1 InChI=1S/C7H7NO/c9-8-6-7-4-2-1-3-5-7/h1-6,9H/b8-6- (NZ)-N-benzylidenehydroxylamine 121.05 5324470 CHEMBL265435 BXGC0015854 lappaceolide B C10H12O6 TVSNWZPMYISSOD-LPEHRKFASA-N OC[C@]12OC[C@@]3([C@@H]2OC(=O)C1)COC(=O)C3 InChI=1S/C10H12O6/c11-3-10-2-7(13)16-8(10)9(5-15-10)1-6(12)14-4-9/h8,11H,1-5H2/t8-,9-,10+/m0/s1 (3R,3aS,6aR)-6a-(hydroxymethyl)spiro[3a,6-dihydro-2H-furo[3,2-b]furan-3,4'-oxolane]-2',5-dione 228.06 11572139 CHEMBL445862 BXGC0015855 Microminutin C15H12O5 SZDQMJNXOGFLAJ-UHFFFAOYSA-N COc1ccc2c(c1C1=C(C)C(=O)OC1)oc(=O)cc2 InChI=1S/C15H12O5/c1-8-10(7-19-15(8)17)13-11(18-2)5-3-9-4-6-12(16)20-14(9)13/h3-6H,7H2,1-2H3 7-methoxy-8-(4-methyl-5-oxo-2H-furan-3-yl)chromen-2-one 272.07 331548 BXGC0015856 (+)-Longicyclene C15H24 WCEIQUQVIOGRBF-DUSHTSICSA-N CC1(C)CCC[C@]2(C3C1C1C([C@]21C)C3)C InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9?,10?,11?,12?,14-,15-/m0/s1 204.19 16217633 BXGC0015857 Macaflavone II C26H26O6 TVRDYVMRUJAIJL-UHFFFAOYSA-N COc1c(oc2c(c1=O)cc1c(c2CC=C(C)C)OC(C=C1)(C)C)c1ccc(c(c1)O)O InChI=1S/C26H26O6/c1-14(2)6-8-17-22-16(10-11-26(3,4)32-22)12-18-21(29)25(30-5)23(31-24(17)18)15-7-9-19(27)20(28)13-15/h6-7,9-13,27-28H,8H2,1-5H3 8-(3,4-dihydroxyphenyl)-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 434.17 44258686 BXGC0015858 Cirsilineol-4'-monoglucoside C24H26O12 DESCMBTYIJAXJU-OPFYKBPPSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H26O12/c1-31-14-6-10(4-5-12(14)35-24-22(30)21(29)19(27)17(9-25)36-24)13-7-11(26)18-15(34-13)8-16(32-2)23(33-3)20(18)28/h4-8,17,19,21-22,24-25,27-30H,9H2,1-3H3/t17-,19-,21+,22-,24-/m0/s1 5-hydroxy-6,7-dimethoxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 506.14 11972310 BXGC0015859 ETHYL LINOLEATE C20H36O2 FMMOOAYVCKXGMF-MVKOLZDDSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+ ethyl (9E,12E)-octadeca-9,12-dienoate 308.27 5365672 BXGC0015860 Hexahydroxytaxadiene C20H32O6 RRAFCTVSIHVYHJ-AULKTIENSA-N O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](O)[C@]1(O)C[C@@H](C(=C([C@H]([C@@H]2O)O)C1(C)C)C)O)C InChI=1S/C20H32O6/c1-9-11(21)6-7-19(5)14(9)16(24)20(26)8-12(22)10(2)13(18(20,3)4)15(23)17(19)25/h11-12,14-17,21-26H,1,6-8H2,2-5H3/t11-,12-,14-,15+,16-,17-,19+,20+/m0/s1 368.22 5318040 BXGC0015861 dehydroabietinal C20H28O YCLCHPWRGSDZKL-SLFFLAALSA-N O=C[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1 (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde 284.21 11694869 CHEMBL1080038 BXGC0015862 Eremophiloside B C49H82O18 VQFMHXZXFACJNN-UHZSHAGYSA-N CC(=O)O[C@H]1C[C@@]2([C@]([C@H]1[C@@H](CC[C@H](C(O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)(C)C)O)C)(C)CC[C@@]13[C@H]2C[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C InChI=1S/C49H82O18/c1-21(11-12-29(52)45(7,8)67-41-37(58)34(55)25(51)19-61-41)31-27(64-24(4)50)18-47(10)28-17-26(65-42-38(59)35(56)32(53)22(2)62-42)40-44(5,6)30(66-43-39(60)36(57)33(54)23(3)63-43)13-14-49(40)20-48(28,49)16-15-46(31,47)9/h21-23,25-43,51-60H 958.55 24882586 BXGC0015863 6-methylsalicylic acid C8H8O3 HCJMNOSIAGSZBM-UHFFFAOYSA-N OC(=O)c1c(C)cccc1O InChI=1S/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11) 2-hydroxy-6-methylbenzoic acid 152.05 11279 CHEMBL510026 BXGC0015864 Abyssinone IV C25H28O4 JBQLRZGPTDOWQA-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)C1CC(=O)c2c(O1)cc(cc2)O)C InChI=1S/C25H28O4/c1-15(2)5-7-17-11-19(12-18(25(17)28)8-6-16(3)4)23-14-22(27)21-10-9-20(26)13-24(21)29-23/h5-6,9-13,23,26,28H,7-8,14H2,1-4H3 7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 392.2 4063835 BXGC0015865 (3E)-3-(4-Methoxybenzylidene)-7-methoxychroman-4-one C18H16O4 JSIHERQFDBWWJU-UKTHLTGXSA-N COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2)OC InChI=1S/C18H16O4/c1-20-14-5-3-12(4-6-14)9-13-11-22-17-10-15(21-2)7-8-16(17)18(13)19/h3-10H,11H2,1-2H3/b13-9+ (3E)-7-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one 296.1 6507117 CHEMBL250405 BXGC0015866 eleutheroside E C34H46O18 FFDULTAFAQRACT-MDXYHMFDSA-N OC[C@@H]1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@H]2CO[C@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21+,22-,23+,24-,25-,26+, (2R,3S,4R,5R,6S)-2-[4-[(3S,3aS,6R,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 742.27 24720994 BXGC0015867 4-[4-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyloxy]benzyl alcohol C19H28O12 DSAIZJTUPJOINM-YVSFIXKFSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C19H28O12/c20-5-8-1-3-9(4-2-8)28-18-16(27)14(25)17(11(7-22)30-18)31-19-15(26)13(24)12(23)10(6-21)29-19/h1-4,10-27H,5-7H2/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19+/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 448.16 44577441 CHEMBL512071 BXGC0015868 n.a C53H76O10 MZFRAECTACNRKE-BGKDQWDQSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OCc1ccccc1)C)C=CC=CCCCCC InChI=1S/C53H76O10/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-42(54)59-36-49-46(60-49)43-47-52(37(3)4)45(58-35-40-30-26-25-27-31-40)39(6)53(43,41-34-38(5)44(55)51(41,57)48(49)56)63-50(61-47,62-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,39,41,43,45- 872.54 BXGC0015869 n.a C15H22O3 ZALRIXVWAYTYQJ-MUGBGTHKSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@H]1[C@@](C2)(C)CCC[C@]1(C)O InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m1/s1 (3aR,4aS,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 250.16 12148008 BXGC0015870 Costunolide derivative C15H22O3 RLHPCSSGTQNSJN-QMPNBSENSA-N C/C/1=C\C[C@@H](O)/C(=C/[C@@H]2[C@@H](CC1)[C@@H](C)C(=O)O2)/C InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12+,13-,14-/m1/s1 (3R,3aS,6E,9R,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one 250.16 54607887 BXGC0015871 Isospinosin C28H32O15 XSAFLFYGYGKUKQ-QGTQAJIUSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C28H32O15/c1-39-15-7-13(33)18-12(32)6-14(10-2-4-11(31)5-3-10)40-25(18)19(15)26-27(23(37)21(35)16(8-29)41-26)43-28-24(38)22(36)20(34)17(9-30)42-28/h2-7,16-17,20-24,26-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,22+,23+,24-,26+,27-,28+/m1/s1 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 608.17 11801844 BXGC0015872 uliginosin B C28H34O8 JJUVIYDZIBWTQA-UHFFFAOYSA-N CC(C(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c2C=CC(Oc2c(c1O)C(=O)C(C)C)(C)C)C InChI=1S/C28H34O8/c1-12(2)19(29)17-22(32)15(21(31)14-9-10-27(5,6)36-24(14)17)11-16-23(33)18(20(30)13(3)4)26(35)28(7,8)25(16)34/h9-10,12-13,31-34H,11H2,1-8H3 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 498.23 5315118 CHEMBL464142 BXGC0015873 Punicacortein C C48H28O30 FESAEKUFXJFTFG-SMFQJOPGSA-N O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c(c(c(c5c(C(=O)O[C@H]1[C@H]1OC(=O)c6cc(O)c(c(c6c6c7C(=O)O[C@@H]1[C@H](O)c7c(O)c(c6O)O)O)O)cc(O)c(c5O)O)c(c(=O)o3)c42)O)O)O)O InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3- 1084.07 44567110 CHEMBL505828 BXGC0015874 n.a C15H22O2 IAEFGPNTEIJHNJ-FTEUULCCSA-N CC/C=C/C/C=C\C[C@@H]([C@@H](C/C=C\C#C)O)O InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6-,11-9-/t14-,15+/m1/s1 (3Z,6R,7S,9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol 234.16 23424689 BXGC0015875 Isomahubannolide-23 C23H40O3 SQZLNCJQWPKOOM-KGAYOUTBSA-N CCCCCCCCCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@@H]1O InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1 (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one 364.3 46237230 CHEMBL1080352 BXGC0015876 epsilon-Cadinene C15H24 NOLWRMQDWRAODO-SLTAFYQDSA-N C=C1CC[C@@H]2C(C1)C(CCC2=C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,13-15H,3-9H2,1-2H3/t13?,14-,15?/m0/s1 (4aR)-4,7-dimethylidene-1-propan-2-yl-1,2,3,4a,5,6,8,8a-octahydronaphthalene 204.19 5315590 BXGC0015877 n-Heptylcyclohexane C13H26 MSTLSCNJAHAQNU-UHFFFAOYSA-N CCCCCCCC1CCCCC1 InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3 heptylcyclohexane 182.2 21832 BXGC0015878 Notoginsenoside K C54H92O25 BHDLXHMEKRLJOV-FDUYOZAUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C/C=C/C(OO)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]( InChI=1S/C54H92O25/c1-49(2,79-70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(6 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2, 1140.59 101608819 BXGC0015879 Chlorhexidine C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine 504.2 2713 51937 CHEMBL790 BXGC0015880 3-Hydroxy-4,5-Dimethoxybenzoic Acid C9H10O5 WFIBQVFJXGQICQ-UHFFFAOYSA-N COc1cc(cc(c1OC)O)C(=O)O InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12) 3-hydroxy-4,5-dimethoxybenzoic acid 198.05 74709 50405316 CHEMBL85234 BXGC0015881 Caseamembrin C C31H46O9 BOVQULZBTRBINP-SFNDVPNUSA-N CCCC(=O)O[C@@H]1O[C@@H]([C@]23C1=C[C@@H](OC(=O)C(CC)C)C[C@@H]3[C@@]([C@H]([C@H]([C@H]2O)O)C)(C)CCC(=C)C=C)OC(=O)C InChI=1S/C31H46O9/c1-9-12-24(33)39-28-22-15-21(38-27(36)18(5)11-3)16-23-30(8,14-13-17(4)10-2)19(6)25(34)26(35)31(22,23)29(40-28)37-20(7)32/h10,15,18-19,21,23,25-26,28-29,34-35H,2,4,9,11-14,16H2,1,3,5-8H3/t18?,19-,21+,23+,25+,26+,28+,29-,30-,31-/m0/s1 [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate 562.31 11203809 CHEMBL475879 BXGC0015882 D07WLU C27H24O18 KCQFLGUEZXYOER-IPKUFKRGSA-N O=C(c1cc(O)c(c(c1)O)O)OC1C(COC(=O)c2cc(O)c(c(c2)O)O)O[C@H](C1(O)COC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2/t18?,22?,26-,27?/m1/s1 [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.1 124024 BXGC0015883 4H-1-Benzopyran-4-one, 3-[(6-deoxy-beta-D-mannopyranosyl)oxy]-5,7-dihydroxy- C15H16O9 XCVOCJFOQNDTNC-SWYWMWBNSA-N O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C15H16O9/c1-5-11(18)13(20)14(21)15(23-5)24-9-4-22-8-3-6(16)2-7(17)10(8)12(9)19/h2-5,11,13-18,20-21H,1H3/t5-,11-,13+,14+,15+/m1/s1 5,7-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 340.08 16077447 BXGC0015884 Docusate C20H38O7S HNSDLXPSAYFUHK-UHFFFAOYSA-N CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25) 1,4-bis(2-ethylhexoxy)-1-oxo-4-oxoniumylidenebutane-2-sulfonate 422.23 11339 CHEMBL1477036 BXGC0015885 echinocystic acid C30H48O4 YKOPWPOFWMYZJZ-FUZDDVCJSA-N O[C@@H]1C[C@]2(C)C(=CCC3C2(C)CCC2C3(C)CCC(C2(C)C)O)C2C1(CCC(C2)(C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21?,22?,23-,27?,28?,29-,30?/m1/s1 (5R,6aS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 45358126 BXGC0015886 Proanthocyanidin B1 C30H26O12 XFZJEEAOWLFHDH-CLFZCTPNSA-N Oc1cc(O)c2c(c1)O[C@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29-/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 13269082 BXGC0015887 n.a C16H18O9 UDTUCCXZNVRBEJ-JCILWVLBSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(C)cc2=O)O InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3/t9-,12-,13+,14-,16-/m1/s1 354.1 BXGC0015888 n.a C30H48O3 WPBGCPZWNLNRGV-PJANPJHBSA-N C[C@H]1CC[C@]23[C@@H]([C@@H]1C)[C@H]1[C@H](OC3=O)C[C@H]3[C@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@H](C1(C)C)O InChI=1S/C30H48O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-24,31H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22+,23-,24+,27-,28-,29+,30+/m0/s1 456.36 BXGC0015889 n.a C42H72O12 NUWZVUKAGIYNSQ-VGBCUWDCSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C42H72O12/c1-21(2)11-10-15-42(9,54-37-35(50)33(48)31(46)25(53-37)20-51-36-34(49)32(47)30(45)22(3)52-36)23-12-17-41(8)29(23)24(43)19-27-39(6)16-14-28(44)38(4,5)26(39)13-18-40(27,41)7/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28-,2 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]met 768.5 21626528 BXGC0015890 n.a C34H47NO11 XFSBVAOIAHNAPC-VDCBKQORSA-N COC[C@@]12CN(CC)[C@@H]3[C@@]4([C@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@H]2O)OC)O)OC(=O)C)[C@@H](C[C@@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,3 645.31 BXGC0015891 n.a C28H46O6 MOOCYTZVPSLJPZ-IDYXLRCJSA-N C=C[C@](O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)(CC[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22-,23+,24-,25-,27-,28+/m0/s1 [(2S,3R,4S,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate 478.33 44575999 CHEMBL484457 BXGC0015892 Neoisolongifolane, hydroxy- C15H26O CCMWYZQSEJEAEY-UHFFFAOYSA-N CC1(C)C2CCC3(C1(O)CCCC3(C)C)C2 InChI=1S/C15H26O/c1-12(2)7-5-8-15(16)13(3,4)11-6-9-14(12,15)10-11/h11,16H,5-10H2,1-4H3 2,2,8,8-tetramethyl-octahydro-1H-2,4a-methanonapthalene-9-ol 222.2 534931 BXGC0015893 n.a C16H22O8 LXPKORXZVZPYLY-HNBPDAIUSA-N COC[C@@]1(O)[C@H]2OC(=O)[C@H]([C@]3(C2)[C@@]([C@]21COC2=O)(O)CC[C@@H]3C)O InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3/t8-,9-,10+,13+,14+,15+,16-/m0/s1 342.13 BXGC0015894 Yadanzioside E C32H44O16 IZUDZNKPPXKFJY-MCCGTYTDSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,13-16,18-26,28,33,35-40H,8-10H2,1-5H3/t13-,14-,15+,16+,18+,19-,20+,21+,22+,23 684.26 9987097 BXGC0015895 graminone B C21H22O8 JTDVCRMQMDJLOR-OAOYMFHYSA-N COc1cc(O)cc(c1)[C@@H]1OC[C@@H]2[C@H]1C(=O)O[C@H]2c1cc(O)c(c(c1)OC)OC InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1 (3R,3aR,6R,6aS)-6-(3-hydroxy-4,5-dimethoxyphenyl)-3-(3-hydroxy-5-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one 402.13 10001150 CHEMBL460859 BXGC0015896 Mallotophilippen D C30H34O6 NBJRNHOFHFJPDJ-GSFKWRMWSA-N C/C(=C\Cc1c(O)c(C(=O)/C=C/c2ccc(c(c2)O)O)c2c(c1O)C=CC(O2)(C)C)/CCC=C(C)C InChI=1S/C30H34O6/c1-18(2)7-6-8-19(3)9-12-21-27(34)22-15-16-30(4,5)36-29(22)26(28(21)35)24(32)14-11-20-10-13-23(31)25(33)17-20/h7,9-11,13-17,31,33-35H,6,8,12H2,1-5H3/b14-11+,19-9+ (E)-3-(3,4-dihydroxyphenyl)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one 490.24 9983046 BXGC0015897 2-Hydroxy-5-Methoxy-3-Hexadecyl-1,4-Benzoquinone C23H38O4 WQIANGZKDMBPFV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione 378.28 5318477 50078858 CHEMBL3416175 BXGC0015898 n.a C42H64O13 WYLTZJOLSYIXGZ-XQENYEMHSA-N CO[C@@H]1C[C@H](O[C@@H]([C@@H]1O[C@@H]1C[C@H](OC)[C@H]([C@H](O1)C)O[C@@H]1C[C@H](OC)[C@H]([C@H](O1)C)O)C)O[C@H]1CC2=CC[C@H]3[C@@H]([C@@]2(C[C@H]1O)C)CC[C@@](C3=O)(C)c1ccoc1C InChI=1S/C42H64O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28-39,43-44H,11-12,14,16-20H2,1-9H3/t22 776.43 BXGC0015899 Kogagenin C27H44O6 OJOIREGWGDMNGQ-HRWDTOBOSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@@H](C3)O)O)O)C InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19+,20-,21-,22+,23+,24-,25-,26-,27+/m0/s1 464.31 11812629 BXGC0015900 n.a C48H36O30 STYWZBSDQCXNQL-LQXDHYKGSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-45(69)17-7-26(55)36(63)27(56)8-17)41(48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18)77-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61) 1092.13 BXGC0015901 n.a C15H12O6 WNHXBLZBOWXNQO-SNVBAGLBSA-N Oc1ccc(c(c1)O)[C@H]1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2/t10-/m1/s1 288.06 124300749 BXGC0015902 ptaquiloside C20H30O8 GPHSJPVUEZFIDE-YVPLJZHISA-N OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1 (2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one 398.19 13962857 BXGC0015903 n.a C16H20O6 VWBXKUAVNIEMKH-KBXIAJHMSA-N OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)Oc1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C16H20O6/c1-16(2)6-5-9-7-10(3-4-11(9)22-16)20-15-14(19)13(18)12(8-17)21-15/h3-7,12-15,17-19H,8H2,1-2H3/t12-,13-,14+,15+/m1/s1 308.13 BXGC0015904 6-Methoxycoelonin C16H16O4 BHEGXSNCDUBUFA-UHFFFAOYSA-N COc1cc(O)cc2c1c1cc(OC)c(cc1CC2)O InChI=1S/C16H16O4/c1-19-14-8-12-9(6-13(14)18)3-4-10-5-11(17)7-15(20-2)16(10)12/h5-8,17-18H,3-4H2,1-2H3 3,5-dimethoxy-9,10-dihydrophenanthrene-2,7-diol 272.1 45267920 CHEMBL562498 BXGC0015905 n.a C21H22O13 OSRRTXLTZZRDIP-YHQKWXBGSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)[C@@H]2Oc3cc(O)cc(c3C(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17-27,29-31H,5H2/t12-,15-,17+,18+,19-,20+,21-/m1/s1 482.11 BXGC0015906 Epoxynobilin C20H26O6 DZTWAOVNNLDWNH-AUWKULLQSA-N C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1 362.17 9998730 50433431 CHEMBL483867 BXGC0015907 Pterosin F C14H17ClO DFJCTWMNTSWCRI-SECBINFHSA-N ClCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C InChI=1S/C14H17ClO/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9H,4-5,7H2,1-3H3/t9-/m1/s1 (2R)-6-(2-chloroethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one 236.1 46849741 BXGC0015908 10-O-trans-Isoferuloylcatalpol C25H30O13 MHOWDNRHZPJFFZ-JCUBBWBISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)/C=C/c4ccc(c(c4)O)OC)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(14)27)3-5-16(28)35-10-25-17-12(18(29)22(25)38-25)6-7-34-23(17)37-24-21(32)20(31)19(30)15(9-26)36-24/h2-8,12,15,17-24,26-27,29-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 538.17 101937999 BXGC0015909 arabinogalactan C20H36O14 SATHPVQTSSUFFW-UHFFFAOYSA-N COC1C(O)C(COC2OCC(C(C2O)OC)O)OC(C1O)OC1C(O)C(C)OC(C1O)CO InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3 4-[6-[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol 500.21 24847856 BXGC0015910 Tulipinolide C17H22O4 UPNVKIZABMRHNR-ZUYWJZQFSA-N CC(=O)OC1C/C(=C\CC/C(=C\C2C1C(=C)C(=O)O2)/C)/C InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6-,11-9- [(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate 290.15 6436774 BXGC0015911 Aristolic acid methyl ester C19H16O6 PPYZEJGRAGTFLG-UHFFFAOYSA-N COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1cc2)C(=O)OC InChI=1S/C19H16O6/c1-21-10-6-13-11(15(7-10)22-2)4-5-12-14(19(20)23-3)8-16-18(17(12)13)25-9-24-16/h4-8H,9H2,1-3H3 methyl 8,10-dimethoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylate 340.09 182432 CHEMBL1684820 BXGC0015912 eupalinolide A C24H30O9 HPWMABTYJYZFLK-FHEQDPKSSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/COC(=O)C)\C InChI=1S/C24H30O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,19-22,25H,3,7,9,11-12H2,1-2,4-5H3/b13-8+,14-10+,18-6-/t19-,20+,21+,22-/m0/s1 [(3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate 462.19 71463992 BXGC0015913 tyramine C8H11NO DZGWFCGJZKJUFP-UHFFFAOYSA-O [NH3+]CCc1ccc(cc1)O InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1 4-(2-aminoethyl)phenol;hydron 138.09 5249538 BXGC0015914 n.a C16H16O7 YZMBEUQMDLBCDY-ZBEGNZNMSA-N COC(=O)[C@]1(O)[C@@H](O)CCc2c1c(=O)c1c(o2)cc(cc1O)C InChI=1S/C16H16O7/c1-7-5-8(17)12-10(6-7)23-9-3-4-11(18)16(21,15(20)22-2)13(9)14(12)19/h5-6,11,17-18,21H,3-4H2,1-2H3/t11-,16-/m0/s1 320.09 BXGC0015915 Homocystine C8H16N2O4S2 ZTVZLYBCZNMWCF-UHFFFAOYSA-N NC(C(=O)O)CCSSCCC(C(=O)O)N InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14) 2-azaniumyl-4-[(3-azaniumyl-3-carboxylatopropyl)disulfanyl]butanoate 268.06 10010 CHEMBL212056 BXGC0015916 (16R)-11beta-Hydroxykauran-15-one C20H32O2 OHBJTDOFSZKDPA-KGNKMYHKSA-N O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCCC([C@H]1CC3)(C)C)C(=O)[C@@H]2C InChI=1S/C20H32O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h12-16,21H,5-11H2,1-4H3/t12-,13-,14+,15-,16+,19-,20-/m1/s1 304.24 101831561 CHEMBL3426504 BXGC0015917 n.a C24H42N2 ZUKZAQFFEBCYLE-CMWHORQMSA-N CN([C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C)C InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21-,22-,23-,24-/m0/s1 358.33 BXGC0015918 7-O-Methylisomucronulatol C18H20O5 BLHQCBJSTMDZQA-LBPRGKRZSA-N COc1ccc2c(c1)OC[C@H](C2)c1ccc(c(c1O)OC)OC InChI=1S/C18H20O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9,12,19H,8,10H2,1-3H3/t12-/m0/s1 2,3-dimethoxy-6-[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]phenol 316.13 15689652 BXGC0015919 IQARPTKBUIEURR-CSKARUKUSA-N C17H16O4 IQARPTKBUIEURR-CSKARUKUSA-N COC(=O)/C=C/c1ccc(c(c1)O)OCc1ccccc1 InChI=1S/C17H16O4/c1-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+ methyl (E)-3-(3-hydroxy-4-phenylmethoxyphenyl)prop-2-enoate 284.1 71313841 BXGC0015920 (24Z)-3,4-Seco-5alpha-cycloarta-4(28),24-diene-3,26-dioic acid 26-methyl ester C31H48O4 IVXMRCQSVUIHRC-YAPQMYKGSA-N COC(=O)/C(=C\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]([C@]3(C1)CCC(=O)O)C(=C)C)C)C)/C InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-/t21-,23+,24-,25+,28-,29+,30-,31+/m1/s1 484.36 102317275 BXGC0015921 n.a C10H14O2 CLJPRXFHCRIUKW-MRVPVSSYSA-N OC[C@H](c1ccc(cc1O)C)C InChI=1S/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3/t8-/m1/s1 166.1 124355565 BXGC0015922 2-Carboxy-5-Hydroxy-3-Methoxy-4-Geranylbibenzyl C26H32O4 FWWXZTJGBMXIDI-CPNJWEJPSA-N COc1c(C/C=C(/CCC=C(C)C)\C)c(O)cc(c1C(=O)O)CCc1ccccc1 InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(27)17-21(24(26(28)29)25(22)30-4)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+ 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-methoxy-6-(2-phenylethyl)benzoic acid 408.23 25135698 CHEMBL490809 BXGC0015923 Andrographoside C26H40O10 VUEPOIYXKZTLMD-QVVVLQFPSA-N OC[C@H]1O[C@@H](OCC2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3C/C=C/2\[C@H](O)COC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26?/m1/s1 (3E,4S)-3-[2-[(1R,4aS,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 512.26 11968631 BXGC0015924 Buxamine A C28H48N2 ZUILVKYUNYJWMV-JTRBZCFYSA-N CN([C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)N(C)C)C)C)C InChI=1S/C28H48N2/c1-19(29(6)7)22-15-17-28(5)24-12-11-23-20(18-21(24)14-16-27(22,28)4)10-13-25(30(8)9)26(23,2)3/h14,18-19,22-25H,10-13,15-17H2,1-9H3/t19-,22+,23+,24+,25-,27+,28-/m0/s1 412.38 5468622 50335591 CHEMBL1651047 BXGC0015925 (3S,9R,10S)-1-Heptadecene-4,6-diyne-3,9,10-triol C17H26O3 RDIMTXDFGHNINN-YESZJQIVSA-N CCCCCCC[C@@H]([C@@H](CC#CC#C[C@H](C=C)O)O)O InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17+/m0/s1 278.19 124524875 BXGC0015926 9-Acetoxyfukinanolide C17H24O4 ZZZDGYZKGIPSPD-MGNHCAFKSA-N CC(=O)O[C@@H]1[C@H]2CCC[C@@H]([C@]2(C[C@@]21C(=O)OCC2=C)C)C InChI=1S/C17H24O4/c1-10-6-5-7-13-14(21-12(3)18)17(9-16(10,13)4)11(2)8-20-15(17)19/h10,13-14H,2,5-9H2,1,3-4H3/t10-,13+,14+,16+,17+/m0/s1 [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] acetate 292.17 5320805 BXGC0015927 Isopatriscabroside II C16H26O9 DBLVGADGVDUSHJ-RJYBRNOOSA-N OC[C@H]1O[C@@H](O[C@]2(C)[C@@H](O)C[C@H]3[C@@H]2COC(=O)[C@H]3C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-13,15,17-21H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,15-,16-/m0/s1 (4S,4aS,6S,7S,7aR)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one 362.16 101673678 BXGC0015928 oleracein E C12H13NO3 LJIDRFNRDLYHNC-UHFFFAOYSA-N O=C1CCC2N1CCc1c2cc(c(c1)O)O InChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2 8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one 219.09 21574476 CHEMBL2160181 BXGC0015929 Macarangaflavanone B C25H28O5 WNEAAJKGMLICIY-QFIPXVFZSA-N CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-12,22,26-27,29H,7,9,13H2,1-4H3/t22-/m0/s1 (2S)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 408.19 14309760 CHEMBL471799 BXGC0015930 Taxumairol D C30H42O13 OIPHRISUKOUZRO-IVYORAKTSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)O)OC(=O)C)C)OC(=O)C InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,25(42-17(5)34)23(36)22(13)27(30,7)8)20(40-15(3)32)10-21(41-16(4)33)29(24)12-38-29/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1 610.26 5321728 BXGC0015931 3beta-[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyloxy]-14beta-hydroxy-5alpha-pregnan-20-one C33H54O13 WBWUKXBPKMFLHV-CXLVWPLDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C(=O)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H54O13/c1-15(35)18-8-11-33(42)20-5-4-16-12-17(6-9-31(16,2)19(20)7-10-32(18,33)3)44-30-28(41)26(39)24(37)22(46-30)14-43-29-27(40)25(38)23(36)21(13-34)45-29/h16-30,34,36-42H,4-14H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,3 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthre 658.36 101630630 BXGC0015932 Taxayunnansin A C35H44O13 IKDVXNASCSGIHM-SZBOGCPYSA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)c1ccccc1)C1=C(C)[C@H](C[C@]1([C@H]2OC(=O)C)C(O)(C)C)O)OC(=O)C InChI=1S/C35H44O13/c1-17-23(40)15-34(32(6,7)42)26(17)27(47-31(41)22-12-10-9-11-13-22)29(45-19(3)37)33(8)24(44-18(2)36)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35-/m0/s1 672.28 15433131 CHEMBL340846 BXGC0015933 cis-2-Nonen-1-ol C9H18O NSSALFVIQPAIQK-FPLPWBNLSA-N CCCCCC/C=C\CO InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7- (Z)-non-2-en-1-ol 142.14 5365027 BXGC0015934 n.a C52H82O21 GPXZSMWAUIUEIU-MWPGUUKDSA-N CC[C@@H]([C@@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@](O2)(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O)C InChI=1S/C52H82O21/c1-9-23(3)37(56)46(63)69-34-21-66-49(45(44(34)68-26(6)54)72-48-43(62)40(59)38(57)25(5)67-48)71-35-17-28(55)16-27-10-11-29-30(51(27,35)8)13-14-50(7)31(29)18-32-36(50)24(4)52(64,73-32)15-12-22(2)20-65-47-42(61)41(60)39(58)33(19-53)70-47/h 1042.53 BXGC0015935 Exiguaflavone B C26H30O6 COKUCRXLRIRZQM-MWTRTKDXSA-N COc1cc(O)c2c(c1C[C@H](C(=C)C)CC=C(C)C)O[C@@H](CC2=O)c1c(O)cccc1O InChI=1S/C26H30O6/c1-14(2)9-10-16(15(3)4)11-17-22(31-5)12-20(29)25-21(30)13-23(32-26(17)25)24-18(27)7-6-8-19(24)28/h6-9,12,16,23,27-29H,3,10-11,13H2,1-2,4-5H3/t16-,23+/m1/s1 (2S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 438.2 15735862 CHEMBL465402 BXGC0015936 n.a C13H12O2 VRQZMIUIBOFVBQ-ZDUSSCGKSA-N CC#CC#CC#CC#CCC[C@@H](CO)O InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h13-15H,10-12H2,1H3/t13-/m0/s1 200.08 BXGC0015937 Myrcene epoxide C10H16O DQGZGGZXMOFHLB-UHFFFAOYSA-N C=CC(=C)CCC1OC1(C)C InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5,9H,1-2,6-7H2,3-4H3 2,2-dimethyl-3-(3-methylidenepent-4-enyl)oxirane 152.12 122371 BXGC0015938 2,2'-Dimethoxy-3,3'-dihydroxy-5,5'-oxygen-6,6'-biphenylformic anhydride C16H10O8 XSBHGNOXKXRKGQ-UHFFFAOYSA-N COc1c(O)cc2c3c1c(=O)oc(=O)c1c3c(o2)cc(c1OC)O InChI=1S/C16H10O8/c1-21-13-5(17)3-7-9-10-8(23-7)4-6(18)14(22-2)12(10)16(20)24-15(19)11(9)13/h3-4,17-18H,1-2H3 330.04 5316855 BXGC0015939 (3aR,6E,10E)-3abeta,4,5,8,9,11aalpha-Hexahydro-6-formyl-4beta-hydroxy-3beta,10-dimethylcyclodeca[b]furan-2(3H)-one C15H20O4 KRZGCHYWKCSEMT-RYLXDPBVSA-N O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)[C@H](C)C(=O)O2)/C InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,8,10,12-14,17H,3-4,7H2,1-2H3/b9-6+,11-5+/t10-,12-,13+,14+/m0/s1 (3S,3aR,4S,6E,10E,11aR)-4-hydroxy-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde 264.14 14757787 BXGC0015940 Coryternatine A C19H17NO6 UZOSDBREZDOHGU-ZDUSSCGKSA-N OC(=O)c1c(ccc2c1OCO2)C[C@@H]1NCCc2c1cc1OCOc1c2 InChI=1S/C19H17NO6/c21-19(22)17-11(1-2-14-18(17)26-9-23-14)5-13-12-7-16-15(24-8-25-16)6-10(12)3-4-20-13/h1-2,6-7,13,20H,3-5,8-9H2,(H,21,22)/t13-/m0/s1 5-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid 355.11 46911013 CHEMBL1209457 BXGC0015941 Myricadiol C30H50O2 RJAKLUPHSBOQNU-KYJZBGRDSA-N OCC12CC=C3C(C2CC(CC1)(C)C)(C)CCC1C3(C)CCC2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20?,21?,23?,24-,27-,28?,29?,30?/m0/s1 (3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 442.38 5319977 BXGC0015942 Capillanol C12H14O WWNYBNQWIHBNIE-UHFFFAOYSA-N CC(CC#CCc1ccccc1)O InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11,13H,7,10H2,1H3 6-phenylhex-4-yn-2-ol 174.1 5315669 BXGC0015943 (3r)-5,7-dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzyl)chroman-4-one C18H18O5 OQJXNTUJUHDHSF-GFCCVEGCSA-N Oc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)c(c(c2C)O)C InChI=1S/C18H18O5/c1-9-15(20)10(2)18-14(16(9)21)17(22)12(8-23-18)7-11-3-5-13(19)6-4-11/h3-6,12,19-21H,7-8H2,1-2H3/t12-/m1/s1 (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one 314.12 46886731 CHEMBL1094629 BXGC0015944 n.a C31H54O3 YKYJNGIGJFWUTD-HHQWLOFLSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@H]2[C@@H](CC[C@@H](C(O)(C)C)O)C)C)C InChI=1S/C31H54O3/c1-20(10-13-25(32)28(4,5)33)21-14-18-31(8)23-11-12-24-27(2,3)26(34-9)16-17-29(24,6)22(23)15-19-30(21,31)7/h15,20-21,23-26,32-33H,10-14,16-19H2,1-9H3/t20-,21+,23-,24+,25+,26+,29-,30-,31+/m1/s1 474.41 BXGC0015945 1aR,6aS,12aR-11-Hydroxyamorphispironone C23H22O8 ZBTGBOZTIJWBIP-ICPLQIHGSA-N COC1=C[C@]2(OC[C@@H]3[C@H]2C(=O)c2c(O3)c3C=CC(Oc3cc2O)(C)C)C(=O)C=C1OC InChI=1S/C23H22O8/c1-22(2)6-5-11-13(31-22)7-12(24)18-20(26)19-16(30-21(11)18)10-29-23(19)9-15(28-4)14(27-3)8-17(23)25/h5-9,16,19,24H,10H2,1-4H3/t16-,19+,23+/m1/s1 426.13 25135580 CHEMBL491618 BXGC0015946 n.a C16H22O9 YTILFWGKUNLJMX-YMILTQATSA-N COc1cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)C(=O)C InChI=1S/C16H22O9/c1-7(18)12-9(23-3)4-8(22-2)5-10(12)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,6H2,1-3H3/t11-,13-,14+,15-,16-/m1/s1 358.13 BXGC0015947 istanbulin A C15H20O4 HYBIDSYXKTYHCM-BXLXJPJESA-N O=C1O[C@@]2(C(=C1C)C[C@@]1([C@@H](C2)C(=O)CC[C@H]1C)C)O InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h8,11,18H,4-7H2,1-3H3/t8-,11+,14+,15+/m1/s1 (4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-2,8-dione 264.14 3082428 BXGC0015948 Rugosin B C42H34O26 NDYYYPQYFPZVNE-PZNKHSRWSA-N OC1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3C3=C(C(=C(C[C@H]3C(=O)O[C@H]2[C@@H]([C@H]1CC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O)O)O InChI=1S/C42H34O26/c43-16(10-1-17(44)27(50)18(45)2-10)7-15-36(67-39(60)11-3-19(46)28(51)20(47)4-11)37-24(66-42(15)63)9-64-40(61)13-8-23(65-35-14(38(58)59)6-22(49)30(53)34(35)57)31(54)33(56)26(13)25-12(41(62)68-37)5-21(48)29(52)32(25)55/h1-4,6,8,12,15,24,3 954.13 54676084 BXGC0015949 Ferrugieudesmol C35H54O2 QJDFWYBXQNDEJQ-RPABJFINSA-N C=C1CC[C@H]([C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C InChI=1S/C35H54O2/c1-21(2)24-18-25-26(19-31-32(4,5)14-10-15-35(31,9)29(25)20-30(24)36)27-12-11-22(3)28-17-23(33(6,7)37)13-16-34(27,28)8/h18,20-21,23,26-28,31,36-37H,3,10-17,19H2,1-2,4-9H3/t23-,26+,27+,28+,31+,34+,35-/m1/s1 (4bS,8aS,10R)-10-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 506.41 11994700 CHEMBL508557 BXGC0015950 Isorhamnetin C16H12O7 IZQSVPBOUDKVDZ-UHFFFAOYSA-M COc1cc(ccc1O)c1oc2cc([O-])cc(c2c(=O)c1O)O InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3/p-1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-olate 315.05 25202413 BXGC0015951 18,19-Diacetoxykaur-16-ene C24H36O4 LJCYZJMRTBBISC-OOYIDZMOSA-N CC(=O)OCC1(CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C)COC(=O)C InChI=1S/C24H36O4/c1-16-12-23-11-8-21-22(4,20(23)7-6-19(16)13-23)9-5-10-24(21,14-27-17(2)25)15-28-18(3)26/h19-21H,1,5-15H2,2-4H3/t19-,20+,21+,22+,23-/m1/s1 388.26 102425914 BXGC0015952 lupanine C15H24N2O JYIJIIVLEOETIQ-MQYQWHSLSA-N O=C1CCC[C@@H]2N1C[C@H]1C[C@@H]2CN2[C@H]1CCCC2 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m1/s1 248.19 638233 BXGC0015953 1-Acetyl-4,6,8-trimethylazulene C15H16O JUOAKPCWAPSQLK-UHFFFAOYSA-N Cc1cc(C)c2c(c(c1)C)ccc2C(=O)C InChI=1S/C15H16O/c1-9-7-10(2)13-5-6-14(12(4)16)15(13)11(3)8-9/h5-8H,1-4H3 1-(4,6,8-trimethylazulen-1-yl)ethanone 212.12 607590 BXGC0015954 n.a C7H16NO2 BZGDFQMHYCEBPB-UHFFFAOYSA-N CC(=O)OCC[N](C)(C)C InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3 146.12 BXGC0015955 2,4,6-Trimethoxyaniline C9H13NO3 FNSAKXLEFPFZOM-UHFFFAOYSA-N COc1cc(OC)c(c(c1)OC)N InChI=1S/C9H13NO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,10H2,1-3H3 2,4,6-trimethoxyaniline 183.09 84271 BXGC0015956 acetylanonamine C21H29NO8 VSDQPXFTDJVJID-BCPVGGSJSA-N CN1CC[C@H]2OC(=O)/C(=C/COC(=O)C)/C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C InChI=1S/C21H29NO8/c1-13-11-15(7-10-28-14(2)23)19(25)30-17-6-9-22(4)8-5-16(18(17)24)12-29-20(26)21(13,3)27/h5,7,13,17,27H,6,8-12H2,1-4H3/b15-7+,16-5-/t13-,17-,21-/m1/s1 [(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate 423.19 6441254 BXGC0015957 n.a C21H18Cl3NO4 CAGHPRDTHLKFCW-FQEVSTJZSA-N COc1c(OC)ccc2c1[C@H](N1C(=C2)c2cc3OCOc3cc2CC1)C(Cl)(Cl)Cl InChI=1S/C21H18Cl3NO4/c1-26-15-4-3-12-7-14-13-9-17-16(28-10-29-17)8-11(13)5-6-25(14)20(21(22,23)24)18(12)19(15)27-2/h3-4,7-9,20H,5-6,10H2,1-2H3/t20-/m0/s1 453.03 92170520 BXGC0015958 ferruginene B C22H30O4 ZOCFYPAYCMVCQS-QOACGZPJSA-N Cc1cc(O)c2c(c1)O[C@H]1[C@@H]2[C@@H](CC[C@]1(C)O)C(=C)C/C=C/C(O)(C)C InChI=1S/C22H30O4/c1-13-11-16(23)19-17(12-13)26-20-18(19)15(8-10-22(20,5)25)14(2)7-6-9-21(3,4)24/h6,9,11-12,15,18,20,23-25H,2,7-8,10H2,1,3-5H3/b9-6+/t15-,18+,20-,22-/m0/s1 (5aS,6S,9R,9aR)-9-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol 358.21 52951887 CHEMBL1775032 BXGC0015959 Hastifolin E C29H38O7 HAXXAUGQIKCLFE-YOVANRTCSA-N OC[C@@]1(O)CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C[C@]1([C@]2(C)CC[C@@]2(O1)COC(=O)C2)C InChI=1S/C29H38O7/c1-25-14-15-28(17-24(32)34-19-28)36-26(25,2)16-22(27(3)21(25)10-7-13-29(27,33)18-30)35-23(31)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,21-22,30,33H,7,10,13-19H2,1-3H3/b12-11+/t21-,22+,25-,26+,27+,28+,29+/m1/s1 [(3S,4aS,6S,6aS,7R,10aR,10bR)-7-hydroxy-7-(hydroxymethyl)-4a,6a,10b-trimethyl-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] (E)-3-phenylprop-2-enoate 498.26 50908029 BXGC0015960 7-Hydroxy-2-(4-hydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5-[[6-O-(3-hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyl]oxy]-1-benzopyrylium C30H32O18 XAUWJGQEHRUDEM-IEKHAQANSA-O OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]4O)O)O)cc(cc3[o+]c2c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)30(47-18)46-17-7-14-15(44-28(17)11-1-3-12(32)4-2-11)5-13(33)6-16(14)45-29-27(42)25(40)23(38)19(48-29)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p+1/t18-,19-,22-,23-,24+,25+,2 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid 682.17 101930173 BXGC0015961 octylphenol C14H22O DUIOKRXOKLLURE-UHFFFAOYSA-N CCCCCCCCc1ccccc1O InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3 2-octylphenol 206.17 13700 BXGC0015962 Khusilal C14H18O CYPSKZONDWFFBC-BFHYXJOUSA-N C=C[C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C=O)CC2 InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,8-9,12-14H,1-2,4-7H2/t12-,13+,14+/m0/s1 (4aS,8R,8aS)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde 202.14 97546569 BXGC0015963 Cyanidin 3-rutinoside C27H30O15 USNPULRDBDVJAO-NXPCSQLISA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9?,18?,19-,20+,21-,22?,23?,24?,26+,27+/m0/s1 (2R,4S,5R)-2-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 596.17 44256716 BXGC0015964 n.a C20H30O8 GHZVTIKGATYJRL-WZRMTEHQSA-N O=C1O[C@H]2[C@@H]([C@H]1C)CC[C@](C)(O)[C@H](O)[C@@H]1[C@H](CC[C@]([C@@H]2O)(C)O)C(=C)C(=O)O1 InChI=1S/C20H30O8/c1-9-11-5-7-19(3,25)16(22)14-12(10(2)18(24)28-14)6-8-20(4,26)15(21)13(11)27-17(9)23/h10-16,21-22,25-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,14+,15-,16-,19+,20+/m1/s1 398.19 60200847 BXGC0015965 (+)-(6aR,7R,E)-N-(2-Butenoyl)norushinsunine C21H19NO4 LGMGIUVWEZJWJS-OHLVZGNVSA-N C/C=C/C(=O)N1CCc2c3[C@@H]1[C@H](O)c1ccccc1c3c1c(c2)OCO1 InChI=1S/C21H19NO4/c1-2-5-16(23)22-9-8-12-10-15-21(26-11-25-15)18-13-6-3-4-7-14(13)20(24)19(22)17(12)18/h2-7,10,19-20,24H,8-9,11H2,1H3/b5-2+/t19-,20-/m1/s1 349.13 52937892 BXGC0015966 Camassioside C39H64O14 AJUXWMBUYRRTJS-YFAMFGMBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@@H]([C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3[C@@H](CC(=O)CC(C)C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)O)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H64O14/c1-17(2)10-20(42)11-18(3)29-25(51-37-35(49)33(47)31(45)27(16-41)53-37)14-23-28-22(7-9-39(23,29)5)38(4)8-6-21(12-19(38)13-24(28)43)50-36-34(48)32(46)30(44)26(15-40)52-36/h13,17-18,21-37,40-41,43-49H,6-12,14-16H2,1-5H3/t18-,21+,22+,23+,24 (2R)-2-[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-7-hydroxy-10,13-dimethyl-3,16-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one 756.43 101620741 BXGC0015967 1,5-epoxy-3-hydroxy-1-(4,5-dihydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptane C20H24O7 CDLANTQZSUXRAX-UHFFFAOYSA-N COc1cc(cc(c1O)O)C1CC(O)CC(O1)CCc1ccc(c(c1)O)O InChI=1S/C20H24O7/c1-26-19-8-12(7-17(24)20(19)25)18-10-13(21)9-14(27-18)4-2-11-3-5-15(22)16(23)6-11/h3,5-8,13-14,18,21-25H,2,4,9-10H2,1H3 5-[6-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxyoxan-2-yl]-3-methoxybenzene-1,2-diol 376.15 101863726 BXGC0015968 Mimengoside C C54H88O22 NGKWNCMSRYLUCM-YFQSRCFUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@ InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18- (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R) 1088.58 44566639 CHEMBL525972 BXGC0015969 beta-Myrcene C10H18 MZPDTOMKQCMETI-BJMVGYQFSA-N C/C=C(/CCC=C(C)C)\C InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5+ (6E)-2,6-dimethylocta-2,6-diene 138.14 5365898 650 BXGC0015970 12beta-Hydroxyacetylfawcettiine C19H29NO5 JKXUXGBVNZSYFC-ATNRFADISA-N CC(=O)O[C@H]1CC[C@]23[C@]4([C@H]1C[C@H]([C@H]3CCCN2CCC4)OC(=O)C)O InChI=1S/C19H29NO5/c1-12(21)24-16-6-8-18-14-5-3-9-20(18)10-4-7-19(18,23)15(16)11-17(14)25-13(2)22/h14-17,23H,3-11H2,1-2H3/t14-,15+,16+,17-,18+,19+/m1/s1 351.2 102347841 BXGC0015971 (2R,3R)-2,3-Dimethyl-6-methoxy-7-hydroxytetralin-1-one C13H16O3 QRXKBYPNTKDXIG-HTQZYQBOSA-N COc1cc2C[C@@H](C)[C@H](C(=O)c2cc1O)C InChI=1S/C13H16O3/c1-7-4-9-5-12(16-3)11(14)6-10(9)13(15)8(7)2/h5-8,14H,4H2,1-3H3/t7-,8-/m1/s1 (2R,3R)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one 220.11 53359575 CHEMBL1812650 BXGC0015972 Sonchuside I C21H34O9 MWWKPIIWLZOHJI-UYJJNELGSA-N OC[C@H]1O[C@@H](OC[C@@H]2CC[C@H]([C@]3([C@H]2[C@H]2OC(=O)[C@H]([C@@H]2CC3)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(23)4-3-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h9-18,20,22-26H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1 (3S,3aS,5aR,6R,9R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one 430.22 15628134 BXGC0015973 n.a C35H50O14 VMNHMZPQGFCPAY-LSJKOJEGSA-N OC/C=C(\CC/C=C(/C(=O)OC/C=C(/CC/C=C(/C(=O)OC[C@]12O[C@H]1[C@H]([C@@H]1[C@H]2[C@@H](OC=C1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)\C)\C)\C)/C InChI=1S/C35H50O14/c1-19(11-14-36)7-5-9-21(3)31(42)44-15-12-20(2)8-6-10-22(4)32(43)46-18-35-25-23(26(38)30(35)49-35)13-16-45-33(25)48-34-29(41)28(40)27(39)24(17-37)47-34/h9-13,16,23-30,33-34,36-41H,5-8,14-15,17-18H2,1-4H3/b19-11-,20-12+,21-9+,22-10+/t23-, 694.32 BXGC0015974 5-O-caffeoylshikimic acid C16H16O8 QMPHZIPNNJOWQI-GDDAOPKQSA-N O=C(O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1 (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid 336.08 5281762 BXGC0015975 2alpha-(Hydroxymethyl)-3beta-(3-methoxy-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin 7-acrylic acid C19H18O7 MDAPOPYYLXOSPU-GHAAFOEMSA-N OC[C@H]1Oc2cc(/C=C/C(=O)O)ccc2O[C@@H]1c1ccc(c(c1)OC)O InChI=1S/C19H18O7/c1-24-15-9-12(4-5-13(15)21)19-17(10-20)25-16-8-11(3-7-18(22)23)2-6-14(16)26-19/h2-9,17,19-21H,10H2,1H3,(H,22,23)/b7-3+/t17-,19-/m1/s1 (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enoic acid 358.11 44178673 50443537 CHEMBL3088129 BXGC0015976 Normorphine C16H17NO3 ONBWJWYUHXVEJS-ZTYRTETDSA-N O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1 (4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 271.12 5462508 CHEMBL1227 BXGC0015977 n.a C35H60O6 NPJICTMALKLTFW-FYZSWKHYSA-N CC[C@@H](C(C)C)CC[C@@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24-,25-,26-,27+,28+,29+,30+,31-,32+,33+,34-,35+/m0/s1 576.44 124906387 BXGC0015978 colupulone C25H36O4 UNCDMWKTFLUPHZ-UHFFFAOYSA-N CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)C(C)C)(CC=C(C)C)CC=C(C)C)C InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 400.26 373677 CDZ BXGC0015979 bornyl acetate C12H20O2 KGEKLUUHTZCSIP-WFCWDVHWSA-N CC(=O)O[C@H]1C[C@@H]2C(C1(C)CC2)(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12?/m1/s1 [(1R,3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 196.15 44630108 BXGC0015980 hancinone C C23H28O6 LNCSXXRCEFAYFK-XNTDXEJSSA-N COC1(C=C(CC=C)C(=O)C=C1OC)/C(=C/c1cc(OC)c(c(c1)OC)OC)/C InChI=1S/C23H28O6/c1-8-9-17-14-23(29-7,21(27-5)13-18(17)24)15(2)10-16-11-19(25-3)22(28-6)20(12-16)26-4/h8,10-14H,1,9H2,2-7H3/b15-10+ 4,5-dimethoxy-2-prop-2-enyl-4-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-one 400.19 6443896 BXGC0015981 n.a C12H10O4 CXGTZEJDCYHXKR-UHFFFAOYSA-N CC(=O)Oc1ccc2c(c1C)oc(=O)cc2 InChI=1S/C12H10O4/c1-7-10(15-8(2)13)5-3-9-4-6-11(14)16-12(7)9/h3-6H,1-2H3 218.06 BXGC0015982 (S)-(+)-2-Methylbutyronitrile C5H9N RCEJCSULJQNRQQ-YFKPBYRVSA-N C[C@H](C#N)CC InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1 (2S)-2-methylbutanenitrile 83.07 642159 BXGC0015983 (4aS,5R,6S,8R,8aS)-5-[2-(3-furyl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid C20H28O4 XWKYXEIGWQYOCY-QHCBNBHTSA-N OC(=O)C1=CCC[C@@H]2[C@]1(C)[C@H](O)C[C@@H]([C@@]2(C)CCc1cocc1)C InChI=1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/t13-,16-,17+,19+,20+/m0/s1 (4aS,5R,6S,8R,8aS)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 332.2 9996881 CHEMBL1933861 BXGC0015984 (24S)-3beta-(beta-D-Arabinopyranosyloxy)-24-methylcholest-5-en-25-ol C33H56O6 MLUGBBQKDYWKOJ-QROIDDNHSA-N C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)CC[C@@H](C(O)(C)C)C InChI=1S/C33H56O6/c1-19(7-8-20(2)31(3,4)37)24-11-12-25-23-10-9-21-17-22(39-30-29(36)28(35)27(34)18-38-30)13-15-32(21,5)26(23)14-16-33(24,25)6/h9,19-20,22-30,34-37H,7-8,10-18H2,1-6H3/t19-,20+,22+,23+,24-,25+,26+,27-,28-,29+,30+,32+,33-/m1/s1 (2S,3S,4R,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol 548.41 21597411 BXGC0015985 Oliveroline C18H17NO3 NVMGTUCOAQKLLO-IRXDYDNUSA-N CN1CCc2c3[C@H]1[C@@H](O)c1ccccc1c3c1c(c2)OCO1 InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17-/m0/s1 295.12 12444634 CHEMBL221034 BXGC0015986 n.a C32H26O8 PHYSWDUDIPIMOO-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(c(c1cc2)OC)O)c1c(O)cc(c2c1ccc1c2ccc(c1OC)O)OC InChI=1S/C32H26O8/c1-37-25-13-23(35)29(19-7-5-17-15(27(19)25)9-11-21(33)31(17)39-3)30-20-8-6-18-16(10-12-22(34)32(18)40-4)28(20)26(38-2)14-24(30)36/h5-14,33-36H,1-4H3 1-(2,7-dihydroxy-4,8-dimethoxyphenanthren-1-yl)-4,8-dimethoxyphenanthrene-2,7-diol 538.16 14104273 CHEMBL3581376 BXGC0015987 L-Mimosine C8H10N2O4 WZNJWVWKTVETCG-YFKPBYRVSA-N OC(=O)[C@H](Cn1ccc(=O)c(c1)O)N InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 (2S)-2-azaniumyl-3-(3-hydroxy-4-oxopyridin-1-yl)propanoate 198.06 440473 DB01055 MMS 50198715 CHEMBL245416 BXGC0015988 n.a C39H62O11 HAUCZONIQZLEEW-SQCLOWIESA-N CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1OC(=O)C)O)O[C@H]1CC[C@]23[C@@H](C1(C)C)[C@@H](O)C[C@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C InChI=1S/C39H62O11/c1-20(40)47-28-24(44)18-46-32(29(28)48-21(2)41)49-26-11-13-39-19-38(39)15-14-35(7)31(37(9)12-10-27(50-37)34(5,6)45)23(43)17-36(35,8)25(38)16-22(42)30(39)33(26,3)4/h22-32,42-45H,10-19H2,1-9H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32-, 706.43 BXGC0015989 Lushanrubescinsin C C28H38O9 ACEINLBBVANKBR-YJPIXGPWSA-N CC(=O)O[C@H]1C[C@]2(C)[C@@H](C([C@H]1OC(=O)C)(C)C)[C@@H](OC(=O)C)C[C@]13[C@H]2[C@@H](OC(=O)C)C[C@H](C1)C(=C)C3=O InChI=1S/C28H38O9/c1-13-18-9-19(34-14(2)29)23-27(8)11-21(36-16(4)31)25(37-17(5)32)26(6,7)22(27)20(35-15(3)30)12-28(23,10-18)24(13)33/h18-23,25H,1,9-12H2,2-8H3/t18-,19+,20+,21+,22-,23+,25+,27-,28+/m1/s1 518.25 10792035 BXGC0015990 3,4'-dihydroxychalcone C15H12O3 CSCFYIQZNHRESD-RUDMXATFSA-N Oc1ccc(cc1)C(=O)/C=C/c1cccc(c1)O InChI=1S/C15H12O3/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(17)10-11/h1-10,16-17H/b9-4+ (E)-3-(3-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one 240.08 8832859 CHEMBL200292 BXGC0015991 n.a C15H26O YAQHBZWQFWXJOL-CORIIIEPSA-N C[C@H]1CCC[C@]2([C@H]1C=C(CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-11,13,16H,5-9H2,1-4H3/t11-,13-,15+/m0/s1 222.2 BXGC0015992 n.a C38H42N2O7 OPXQVWKPFYXUQZ-QXPOBEJSSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(=O)(CC2)C)ccc4OC)cc1)C InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(43-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)42-3)18-30-36-26(14-16-40(30,2)41)21-35(44-5)37(45-6)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40+/m0/s1 638.3 BXGC0015993 Epoxylathyrol C20H30O5 VEFQDSXSELSHMX-HFZONFCBSA-N C[C@H]1C[C@]2(C([C@H]1O)[C@@H](O)C1(CCC3C(/C=C(/C2=O)\C)C3(C)C)CO1)O InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7+/t11-,12?,13?,14?,15-,17+,19?,20+/m0/s1 350.21 101136463 BXGC0015994 Cycloisolongifolene C15H24 VRSGYUIZSVSWIY-UHFFFAOYSA-N CC1(C)CCCC23C41CC(CC24)C3(C)C InChI=1S/C15H24/c1-12(2)6-5-7-14-11-8-10(13(14,3)4)9-15(11,12)14/h10-11H,5-9H2,1-4H3 204.19 563197 BXGC0015995 Schisantherin B C28H34O9 BKGUPIVDQHHVMV-RZGKOBFOSA-N C/C=C(\C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1 514.22 6438572 CHEMBL490308 BXGC0015996 Lespeflorin G8 C22H24O5 KSFWNDOCIUMRTJ-PXNSSMCTSA-N COc1c(O)cc2c(c1CC=C(C)C)O[C@@H]1[C@H]2COc2c1ccc(c2)OC InChI=1S/C22H24O5/c1-12(2)5-7-15-21-16(10-18(23)22(15)25-4)17-11-26-19-9-13(24-3)6-8-14(19)20(17)27-21/h5-6,8-10,17,20,23H,7,11H2,1-4H3/t17-,20-/m0/s1 (6aR,11aR)-3,9-dimethoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol 368.16 25242997 CHEMBL550774 BXGC0015997 n.a C21H23NO6 NRJVOXUCVMTVSZ-DYXWJJEUSA-N CO[C@H]1O[C@H]2c3cc(O)c(cc3CCN([C@@H]2c2c1c1OCOc1cc2)C)OC InChI=1S/C21H23NO6/c1-22-7-6-11-8-16(24-2)14(23)9-13(11)19-18(22)12-4-5-15-20(27-10-26-15)17(12)21(25-3)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3/t18-,19+,21+/m1/s1 385.15 BXGC0015998 n.a C48H30O30 IBUZLJOVINHPCM-IMELRQICSA-N O=C[C@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O InChI=1S/C48H30O30/c49-8-24(74-48(71)15-6-20(54)32(60)37(65)38(15)73-23-7-14-28-27-13(46(69)78-42(28)34(23)62)5-21(55)33(61)41(27)77-47(14)70)40(76-43(66)10-1-16(50)29(57)17(51)2-10)39-22(56)9-72-44(67)11-3-18(52)30(58)35(63)25(11)26-12(45(68)75-39)4-19(5 1086.08 BXGC0015999 n.a C20H22O7 RWAKIPFJHIOZAN-LRDNONRASA-N OC[C@@H]1[C@H](OC[C@H]1C(=O)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C20H22O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,20-23H,9-10H2,1-2H3/t13-,14+,20+/m0/s1 374.14 BXGC0016000 n.a C20H27NO2 YYGZDEFJEWISCO-HDTSTAKGSA-N C=C1C2CC3C4([C@@H]1O)[C@](C2)(O)C12C3N=C[C@@](C2CC4)(CCC1)C InChI=1S/C20H27NO2/c1-11-12-8-13-15-19-6-3-5-17(2,10-21-15)14(19)4-7-18(13,16(11)22)20(19,23)9-12/h10,12-16,22-23H,1,3-9H2,2H3/t12?,13?,14?,15?,16-,17+,18?,19?,20+/m1/s1 313.2 5321616 BXGC0016001 Pongamoside B C24H22O10 BCMOCRMQUUKQHC-UAYPHJAASA-N OCC1O[C@@H](Oc2cccc(c2)c2cc(=O)c3c(o2)c2ccoc2c(c3)OC)C([C@H]([C@@H]1O)O)O InChI=1S/C24H22O10/c1-30-17-8-14-15(26)9-16(33-22(14)13-5-6-31-23(13)17)11-3-2-4-12(7-11)32-24-21(29)20(28)19(27)18(10-25)34-24/h2-9,18-21,24-25,27-29H,10H2,1H3/t18?,19-,20+,21?,24-/m1/s1 6-methoxy-2-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furo[2,3-h]chromen-4-one 470.12 44257582 BXGC0016002 Hookerianamide I C30H46N2O NISGMKNSSUMSSN-IBWRYCSWSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C(=O)c1ccccc1)C)C InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1 N-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide 450.36 44587245 CHEMBL503323 BXGC0016003 7-(6-O-Cinnamoyl-beta-D-glucopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one C30H26O12 YTLURODYRFUIDY-VIJJZNROSA-N O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H26O12/c31-18-8-7-16(10-19(18)32)22-13-21(34)26-20(33)11-17(12-23(26)41-22)40-30-29(38)28(37)27(36)24(42-30)14-39-25(35)9-6-15-4-2-1-3-5-15/h1-13,24,27-33,36-38H,14H2/b9-6+/t24-,27-,28+,29-,30-/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate 578.14 21721977 CHEMBL3597474 BXGC0016004 Globuxanthone D C19H18O5 KAGMDUVDNXNTNK-UHFFFAOYSA-N COc1c(O)c(CC=C(C)C)cc2c1oc1cccc(c1c2=O)O InChI=1S/C19H18O5/c1-10(2)7-8-11-9-12-17(22)15-13(20)5-4-6-14(15)24-18(12)19(23-3)16(11)21/h4-7,9,20-21H,8H2,1-3H3 1,6-dihydroxy-5-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one 326.12 5317658 BXGC0016005 Lycoparin C C15H18N2O2 KKOQTAOXNQUZKU-FIXISWKDSA-N C=C[C@@H]1[C@H]2C=C(C[C@]1(N)c1c(C2)nc(cc1)O)CO InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19)/t10-,11+,15+/m0/s1 258.14 44586221 50271482 CHEMBL455781 BXGC0016006 5-Methoxycanthinone C15H10N2O2 TXEFUSAHPIYZHD-UHFFFAOYSA-N COc1cc2nccc3c2n(c1=O)c1ccccc31 InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3 250.07 259218 50067500 CHEMBL508649 BXGC0016007 3-O-acetylgreenwayodendrin C25H33NO2 DRMMGUOJBQDCMO-LJDQNPOQSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2Cc2n1c1c(c2)cccc1)C)C InChI=1S/C25H33NO2/c1-16(27)28-22-11-12-24(4)20(23(22,2)3)10-13-25(5)21(24)15-18-14-17-8-6-7-9-19(17)26(18)25/h6-9,14,20-22H,10-13,15H2,1-5H3/t20-,21+,22-,24-,25+/m0/s1 379.25 46891355 50320386 CHEMBL1083629 BXGC0016008 (5S,8R,9R,10S,13S)-17-Hydroxy-16-oxobeyerane-18-al C20H30O3 UMVIJKMALQMIIB-MPDWGWIWSA-N OC[C@]12CC[C@@H]3[C@](C1)(CC2=O)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C=O InChI=1S/C20H30O3/c1-17(12-21)6-3-7-18(2)14(17)4-8-19-10-16(23)20(11-19,13-22)9-5-15(18)19/h12,14-15,22H,3-11,13H2,1-2H3/t14-,15+,17+,18-,19+,20+/m1/s1 318.22 11392987 BXGC0016009 Tetrahydrolavandulol C10H22O SFIQHFBITUEIBP-UHFFFAOYSA-N OCC(C(C)C)CCC(C)C InChI=1S/C10H22O/c1-8(2)5-6-10(7-11)9(3)4/h8-11H,5-7H2,1-4H3 5-methyl-2-propan-2-ylhexan-1-ol 158.17 96291 BXGC0016010 Scopadulciol C27H36O4 CFPMRJFTBKYCRR-FHEPDVDLSA-N OC[C@]1(C)CCC[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@]32CC[C@](C3)(C(=O)C1)C)C InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24+,25-,26-,27-/m0/s1 424.26 44559641 CHEMBL508227 BXGC0016011 Nornuciferine C18H19NO2 QQKAHDMMPBQDAC-UHFFFAOYSA-N COc1cc2CCNC3c2c(c1OC)c1ccccc1C3 InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3 1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 281.14 624491 CHEMBL36496 BXGC0016012 Ethylnotopterol C23H26O5 HUIKFGYKROOMLM-LZYBPNLTSA-N CCOC(C=C(C)C)C/C(=C/COc1c2ccoc2cc2c1ccc(=O)o2)/C InChI=1S/C23H26O5/c1-5-25-17(12-15(2)3)13-16(4)8-10-27-23-18-6-7-22(24)28-21(18)14-20-19(23)9-11-26-20/h6-9,11-12,14,17H,5,10,13H2,1-4H3/b16-8+ 4-[(2E)-5-ethoxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one 382.18 5317258 BXGC0016013 Cyperanic acid C15H22O4 QHMVDJGMBDTIEY-DHMWGJHJSA-N C=C([C@@H]1CC[C@@]2([C@@](C1)(C(=O)C)[C@@H](O)CC2)C)C(=O)O InChI=1S/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/t11-,12+,14+,15+/m1/s1 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid 266.15 189528 BXGC0016014 Panduratin A C26H30O4 LYDZCXVWCFJAKQ-ZFGGDYGUSA-N COc1cc(O)c(c(c1)O)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1 (2,6-dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 406.21 6483648 50185449 CHEMBL379110 BXGC0016015 (2S,3R,3aR,7aR)-2-(1,3-Benzodioxole-5-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-3-methyl-3a-(2-propenyl)-7(4H)-benzofuranone C19H20O5 ZWZOJVXHAOTSDM-RCUQFMMVSA-N C=CC[C@@]12CC=CC(=O)[C@]2(O)O[C@@H]([C@@H]1C)c1ccc2c(c1)OCO2 InChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3/t12-,17-,18+,19-/m0/s1 (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one 328.13 102354850 BXGC0016016 (1S)-1alpha-[6-O-[(E)-3,5-Dimethoxy-4-hydroxycinnamoyl]-beta-D-glucopyranosyloxy]-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester C28H34O14 YOFHAHMLGOFXAB-OBCDOPQVSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H34O14/c1-36-17-8-13(9-18(37-2)22(17)31)4-7-20(30)39-12-19-23(32)24(33)25(34)28(41-19)42-27-21-14(10-29)5-6-15(21)16(11-40-27)26(35)38-3/h4-5,7-9,11,15,19,21,23-25,27-29,31-34H,6,10,12H2,1-3H3/b7-4+/t15-,19-,21-,23-,24+,25-,27+,28+/m1/s1 methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 594.19 46883088 CHEMBL1078909 BXGC0016017 strebluslignanol C18H20O4 PCEGAFMZBXEUGY-ZMZPIMSZSA-N C=CCc1ccc(c(c1)c1cc(ccc1O)[C@H]([C@H](O)C)O)O InChI=1S/C18H20O4/c1-3-4-12-5-7-16(20)14(9-12)15-10-13(6-8-17(15)21)18(22)11(2)19/h3,5-11,18-22H,1,4H2,2H3/t11-,18+/m1/s1 300.14 71717736 CHEMBL2346747 BXGC0016018 n.a C7H14O6 DSCFFEYYQKSRSV-MAFUWASYSA-N CO[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7+/m1/s1 194.08 BXGC0016019 Delta24-25-sitosterol C29H48O YYLFLRIUDMIWTD-VEVYEIKRSA-N CCC(=C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5283643 BXGC0016020 (S)-3-Methylheptane C8H18 LAIUFBWHERIJIH-QMMMGPOBSA-N CCCC[C@H](CC)C InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m0/s1 (3S)-3-methylheptane 114.14 12263095 BXGC0016021 n.a C27H40O3 OTZAFYKTECUBAV-CHELDCNLSA-N CC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@@H]2CC(=O)[C@]2([C@@H]1CCC1=C2C(=O)O[C@H]1C)C)C)C InChI=1S/C27H40O3/c1-7-24(3)12-8-13-25(4)18(24)11-14-26(5)19-10-9-17-16(2)30-23(29)22(17)27(19,6)21(28)15-20(25)26/h16,18-20H,7-15H2,1-6H3/t16-,18+,19+,20+,24-,25-,26-,27+/m0/s1 412.3 BXGC0016022 trichilinin D C37H44O8 RTIJWSVGYWRMRS-GEBDEUFFSA-N O=C(O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]1(C)[C@H]1C[C@H](OC(=O)C)[C@@]4(C(=CC[C@H]4c4ccoc4)[C@@]1([C@@H]([C@@H]3OC2)O)C)C)C)/C=C/c1ccccc1 InChI=1S/C37H44O8/c1-21(38)44-28-17-26-36(4,25-13-12-24(35(25,28)3)23-15-16-42-19-23)33(41)31-32-34(2,20-43-31)27(39)18-29(37(26,32)5)45-30(40)14-11-22-9-7-6-8-10-22/h6-11,13-16,19,24,26-29,31-33,39,41H,12,17-18,20H2,1-5H3/b14-11+/t24-,26-,27+,28-,29-,31+ 616.3 21581581 BXGC0016023 Paeonenoide C C28H42O4 VIDISXWZNJLDBI-IDEZQVRVSA-N C=C1CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)O)O)C(=O)O InChI=1S/C28H42O4/c1-17-8-13-28(23(30)31)15-14-25(3)18(19(28)16-17)6-7-20-24(2)11-10-22(29)27(5,32)21(24)9-12-26(20,25)4/h6,19-22,29,32H,1,7-16H2,2-5H3,(H,30,31)/t19-,20+,21+,22-,24+,25+,26+,27+,28-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9,10-dihydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 442.31 12134775 CHEMBL1835436 BXGC0016024 tyvelose C6H12O4 KYPWIZMAJMNPMJ-VANKVMQKSA-N O[C@H]1C[C@H](O)[C@H](O[C@@H]1C)O InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1 (2S,3S,5S,6R)-6-methyloxane-2,3,5-triol 148.07 448819 DB04028 TYV BXGC0016025 Praeruptorin A C20H22O5 LTSBAPIBOQOBOR-WAYWQWQTSA-N C/C=C\CC1C(OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1 InChI=1S/C20H22O5/c1-5-6-7-14-19(23-12(2)21)17-15(25-20(14,3)4)10-8-13-9-11-16(22)24-18(13)17/h5-6,8-11,14,19H,7H2,1-4H3/b6-5- [9-[(Z)-but-2-enyl]-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate 342.15 5320690 BXGC0016026 n.a C30H48O3 MIJYXULNPSFWEK-NMOPRTRMSA-N O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23-,27-,28+,29+,30-/m0/s1 (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.36 25728252 BXGC0016027 2-carene C10H16 IBVJWOMJGCHRRW-BDAKNGLRSA-N CC1=C[C@H]2[C@@H](CC1)C2(C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1 (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene 136.13 78249 BXGC0016028 Castanospermine C8H15NO4 JDVVGAQPNNXQDW-TVNFTVLESA-N O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2 InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 (1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol 189.1 54445 DB01816 CTS CHEMBL311226 BXGC0016029 Hispanone C20H28O2 DGCSFZBBNZMTAQ-AZUAARDMSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(C(=C1C)CCc1cocc1)C InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h8,11,13,18H,5-7,9-10,12H2,1-4H3/t18-,20+/m0/s1 (4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one 300.21 10402561 BXGC0016030 isoplatydesmine C15H17NO3 VLHROMVHVKMNLA-UHFFFAOYSA-N Cn1c2OC(Cc2c(=O)c2c1cccc2)C(O)(C)C InChI=1S/C15H17NO3/c1-15(2,18)12-8-10-13(17)9-6-4-5-7-11(9)16(3)14(10)19-12/h4-7,12,18H,8H2,1-3H3 2-(2-hydroxypropan-2-yl)-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-4-one 259.12 11219133 CHEMBL21394 BXGC0016031 saikosaponin C42H68O13 KYWSCMDFVARMPN-VEIYWVLQSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3C=CC34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22+,23-,2 780.47 45358148 BXGC0016032 Rosmanol C20H26O5 LCAZOMIGFDQMNC-FORWCCJISA-N O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c([C@@H]2O)cc(c(c1O)O)C(C)C InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1 346.18 13966122 CHEMBL507166 BXGC0016033 Chaetoglobosin Fex C32H38N2O5 UFMHUKPYQLJSOB-ILEFKYORSA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)C(=O)CC[C@@H](C(=O)/C(=C/1)/C)O)C InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25-26,28,30,33,35,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,26 530.28 71768077 BXGC0016034 N-methyltryptophan C12H14N2O2 CZCIKBSVHDNIDH-UHFFFAOYSA-N CNC(C(=O)O)Cc1c[nH]c2c1cccc2 InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) 3-(1H-indol-3-yl)-2-(methylamino)propanoic acid 218.11 914 CHEMBL2360657 BXGC0016035 n.a C35H42O16 QGVUYZAEBBWPRU-JAXOGOFFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-26(42)32(29(49-30(19)23)17-7-9-18(45-5)10-8-17)50-35-33(31(47-16(4)37)24(40)15(3)46-35)51-34-28(44)27(43)25(41)22(13-36)48-34/h6-10,12,15,22,24-25,27-28,31,33-36,38-41,43-44H,11,13H2,1-5H3/t15-,22+,24-, 718.25 BXGC0016036 n.a C27H34O8 RORPCOKXTNGOLM-YQDUDOMBSA-N CO[C@@H]1[C@@H](OC)C(=O)C[C@@H]2[C@]31COc1c3c(cc3c1OCO3)[C@@H]([C@H]([C@H](C2)C)C)OC(=O)/C(=C/C)/C InChI=1S/C27H34O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(28)22(30-5)25(31-6)27(16)11-32-24-20(27)17(21)10-19-23(24)34-12-33-19/h7,10,14-16,21-22,25H,8-9,11-12H2,1-6H3/b13-7+/t14-,15-,16+,21+,22-,25+,27+/m0/s1 486.23 BXGC0016037 7alpha-Acetylobacunol C28H34O8 VGEVFODMPBFOHX-OLMYNIEVSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C InChI=1S/C28H34O8/c1-15(29)33-19-13-18-24(2,3)35-20(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,36-22)27(17,19)6/h8-10,12,14,17-19,21-22H,7,11,13H2,1-6H3/t17-,18+,19-,21+,22-,25-,26+,27+,28-/m1/s1 498.23 57390140 CHEMBL1928575 BXGC0016038 Wrightiadione C22H32O6 LQXDPFOVHUBZHG-XLFAGTIMSA-N CC(=O)O[C@@H]1[C@H](O)[C@@H]2C[C@]3([C@@H]1C1(C)CC[C@@H](C([C@H]1[C@H](C3)O)(C)C)O)C(=O)C2=C InChI=1S/C22H32O6/c1-10-12-8-22(19(10)27)9-13(24)17-20(3,4)14(25)6-7-21(17,5)18(22)16(15(12)26)28-11(2)23/h12-18,24-26H,1,6-9H2,2-5H3/t12-,13+,14+,15-,16-,17-,18+,21?,22+/m1/s1 392.22 5315330 BXGC0016039 clematoside S C46H74O16 IAGSHEHQJJTLLR-YJDNEIJNSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10, 882.5 101920410 BXGC0016040 n.a C26H22O9 SJURZXHCGJQOET-FYYLOGMGSA-N COc1cc(O)cc(c1)[C@H]1Oc2c(OC)cc3c(c2O[C@@H]1COC(=O)C)oc1c(c3=O)cccc1 InChI=1S/C26H22O9/c1-13(27)32-12-21-23(14-8-15(28)10-16(9-14)30-2)35-25-20(31-3)11-18-22(29)17-6-4-5-7-19(17)33-24(18)26(25)34-21/h4-11,21,23,28H,12H2,1-3H3/t21-,23-/m1/s1 478.13 BXGC0016041 (3S-cis)-4-hydroxymellein C10H10O4 STSOHAOGZMLWFR-SSDLBLMSSA-N C[C@@H]1OC(=O)c2c([C@@H]1O)cccc2O InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9+/m0/s1 (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one 194.06 75528781 CHEMBL3577241 BXGC0016042 9-Heptadecenoic acid C17H32O2 QSBYPNXLFMSGKH-UHFFFAOYSA-N CCCCCCCC=CCCCCCCCC(=O)O InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19) heptadec-9-enoic acid 268.24 3014063 BXGC0016043 Ardisimamilloside F C53H86O23 GBIVVEOMDGPTFX-KORAFSQNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@](C)(CC2)C(=O)O)CO3)O)C)C)[C@@H]([C@H] InChI=1S/C53H86O23/c1-22-31(57)35(61)38(64)42(70-22)76-41-37(63)33(59)24(19-55)72-45(41)73-25-20-68-44(40(34(25)60)75-43-39(65)36(62)32(58)23(18-54)71-43)74-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,46(66)67)14-15-52(28,21-69-53)29(56) 1090.56 44419566 CHEMBL267882 BXGC0016044 Alpha-Tochopherol C29H50O2 GVJHHUAWPYXKBD-UHFFFAOYSA-N CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol 430.38 2116 50436220 CHEMBL49563 BXGC0016045 phyllostictine B C15H23NO5 RQRYYNCRMSFECR-VKKPVAOGSA-N CCN1C(=O)/C/2=C/3\CO[C@]([C@H]3O)([C@H](CCC[C@@]12C)O)OC InChI=1S/C15H23NO5/c1-4-16-13(19)11-9-8-21-15(20-3,12(9)18)10(17)6-5-7-14(11,16)2/h10,12,17-18H,4-8H2,1-3H3/b11-9-/t10-,12-,14+,15-/m0/s1 297.16 24813210 CHEMBL2287015 BXGC0016046 -3-Methyl-1,3,5-hexatriene C7H10 NEVFABBVOIJXHE-VOTSOKGWSA-N C=C/C=C(/C=C)\C InChI=1S/C7H10/c1-4-6-7(3)5-2/h4-6H,1-2H2,3H3/b7-6+ (3E)-3-methylhexa-1,3,5-triene 94.08 5367380 BXGC0016047 n.a C27H30O14 RPMNUQRUHXIGHK-FLPYCHHVSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 578.16 BXGC0016048 Isopropylidene derivative of sappanol C19H20O6 RLPKXRROWWXWLU-PKOBYXMFSA-N Oc1ccc2c(c1)OC[C@@]1([C@H]2OC(O1)(C)C)Cc1ccc(c(c1)O)O InChI=1S/C19H20O6/c1-18(2)24-17-13-5-4-12(20)8-16(13)23-10-19(17,25-18)9-11-3-6-14(21)15(22)7-11/h3-8,17,20-22H,9-10H2,1-2H3/t17-,19+/m0/s1 4-[[(3aR,9bS)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol 344.13 13846643 CHEMBL1916187 BXGC0016049 9-hydroxymegastigman-4-en-3-one 9-O-beta-D-glucopyranoside C19H32O7 NYLNHNDMNOPWAZ-ZLEFDVGRSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1 (4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 372.21 14135395 CHEMBL3310871 BXGC0016050 Lindestrenolide C15H18O2 JQICWKRTHOPTEO-SSDMNJCBSA-N C=C1CC=C[C@]2(C1CC1=C(C)C(=O)OC1C2)C InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4,6,12-13H,1,5,7-8H2,2-3H3/t12?,13?,15-/m1/s1 (8aS)-3,8a-dimethyl-5-methylidene-4a,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one 230.13 5319039 BXGC0016051 n.a C29H38O13 WPFUJZSUCOTGBP-OGCDIQTHSA-N OC[C@H]1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O13/c1-34-17-6-13(7-18(35-2)27(17)38-5)25-15-11-40-26(16(15)12-39-25)14-8-19(36-3)28(20(9-14)37-4)42-29-24(33)23(32)22(31)21(10-30)41-29/h6-9,15-16,21-26,29-33H,10-12H2,1-5H3/t15-,16-,21+,22+,23-,24+,25+,26+,29+/m0/s1 594.23 BXGC0016052 Azuprostat C29H50O KZJWDPNRJALLNS-PYYRWUFESA-N CC[C@H](C(C)C)CC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25+,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 1738061 BXGC0016053 n.a C29H36O15 FBSKJMQYURKNSU-MQWQWCHISA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/t13-,20+,22-,23+,24+,25+,26-,27+,28+,29-/m0/s1 624.21 BXGC0016054 (S)-1,3-Diacetoxybutane C8H14O4 MPAGVACEWQNVQO-LURJTMIESA-N CC(=O)OCC[C@@H](OC(=O)C)C InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3/t6-/m0/s1 [(3S)-3-acetyloxybutyl] acetate 174.09 6994406 BXGC0016055 Lycodoline C16H25NO2 DBMXKPOCXQNWOQ-DTLJHZKMSA-N CC1CC2CC(=O)C3C4(C1)[C@]2(O)CCCN4CCC3 InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-16(12,19)15(13,17)10-11/h11-13,19H,2-10H2,1H3/t11?,12?,13?,15?,16-/m0/s1 263.19 5319122 BXGC0016056 Hydroxycoriatin C15H20O7 IZLYIEOSKVYJIP-UHFFFAOYSA-N O=C1OC2C(C1C1(O)C3OC3C3(C1(C2O)C)CO3)C(O)(C)C InChI=1S/C15H20O7/c1-12(2,18)5-6-11(17)21-7(5)8(16)13(3)14(4-20-14)9-10(22-9)15(6,13)19/h5-10,16,18-19H,4H2,1-3H3 312.12 5318177 BXGC0016057 Illicinole C15H18O3 ZVLUSCHAEWICMZ-UHFFFAOYSA-N C=CCc1cc2OCOc2cc1OCC=C(C)C InChI=1S/C15H18O3/c1-4-5-12-8-14-15(18-10-17-14)9-13(12)16-7-6-11(2)3/h4,6,8-9H,1,5,7,10H2,2-3H3 5-(3-methylbut-2-enoxy)-6-prop-2-enyl-1,3-benzodioxole 246.13 16729375 BXGC0016058 Stilbostemin F C17H20O4 XCEKLBSFNZXDES-UHFFFAOYSA-N COc1cc(CCc2cccc(c2OC)O)c(c(c1)O)C InChI=1S/C17H20O4/c1-11-13(9-14(20-2)10-16(11)19)8-7-12-5-4-6-15(18)17(12)21-3/h4-6,9-10,18-19H,7-8H2,1-3H3 3-[2-(3-hydroxy-2-methoxyphenyl)ethyl]-5-methoxy-2-methylphenol 288.14 636713 CHEMBL464292 BXGC0016059 alpha-Atlantone C15H22O OJEFBZMKKJTKKK-ZVHGMHCTSA-N CC(=CC(=O)/C=C(\[C@@H]1CCC(=CC1)C)/C)C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-/t14-/m0/s1 (5Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one 218.17 12299867 BXGC0016060 Dihydroionone C13H22O YJRODKCOICMRBO-BQYQJAHWSA-N CC(=O)/C=C/C1C(C)CCCC1(C)C InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,10,12H,5-6,9H2,1-4H3/b8-7+ (E)-4-(2,2,6-trimethylcyclohexyl)but-3-en-2-one 194.17 6431122 BXGC0016061 Prinadol C22H27NO ZQHYKVKNPWDQSL-KNXBSLHKSA-N Oc1ccc2c(c1)[C@]1(C)CCN([C@H](C2)[C@@H]1C)CCc1ccccc1 InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1 321.21 443405 CHEMBL316632 BXGC0016062 n.a C27H46O2 OYXZMSRRJOYLLO-JNYJZVOVSA-N CC(CCC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20-,21+,22-,23-,24+,25-,26-,27+/m0/s1 (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 402.35 15571096 BXGC0016063 Pseudotaraxasterol C30H50O NGFFRJBGMSPDMS-ZJJHUPNDSA-N CC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol 426.39 12305110 BXGC0016064 n.a C15H20O4 SLBKZWFCXYMLKC-CYBMUJFWSA-N CC=C(C(=O)O[C@@H]1C=C(C=O)C(C=C1C)(C)C)CO InChI=1S/C15H20O4/c1-5-11(8-16)14(18)19-13-6-12(9-17)15(3,4)7-10(13)2/h5-7,9,13,16H,8H2,1-4H3/t13-/m1/s1 264.14 BXGC0016065 .alpha.-L-Fucopyranose 1,2:3,4-bis(benzeneboronate) C18H18B2O5 VTOWUOQFKDTRKI-UHFFFAOYSA-N CC1OC2OB(OC2C2C1OB(O2)c1ccccc1)c1ccccc1 InChI=1S/C18H18B2O5/c1-12-15-16(23-19(22-15)13-8-4-2-5-9-13)17-18(21-12)25-20(24-17)14-10-6-3-7-11-14/h2-12,15-18H,1H3 5-methyl-2,7-diphenyl-5,5a,8a,8b-tetrahydro-3aH-di[1,3,2]dioxaborolo[3,4-a:4',3'-d]pyran 336.13 589742 BXGC0016066 .alpha.-Bisabolol acetate C17H28O2 RQYNNIWGGJJGDH-IRXDYDNUSA-N CC(=O)O[C@]([C@@H]1CCC(=CC1)C)(CCC=C(C)C)C InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16-,17-/m0/s1 [(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] acetate 264.21 40457819 BXGC0016067 (+)-alpha-Funebrene C15H24 IRAQOCYXUMOFCW-GUIRCDHDSA-N CC1=CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 204.19 6552024 BXGC0016068 methyl jasmonate C13H20O3 GEWDNTWNSAZUDX-PLNGDYQASA-N CC/C=C\CC1C(CCC1=O)CC(=O)OC InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4- methyl 2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate 224.14 5319693 CHEMBL461150 BXGC0016069 Ningposide C C17H20O8 OKXFATZWVGIXEE-SBQXOHPDSA-N CC(=O)O[C@H]1[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@H](O)O[C@H]([C@@H]1O)C InChI=1S/C17H20O8/c1-9-14(21)15(24-10(2)18)16(17(22)23-9)25-13(20)8-5-11-3-6-12(19)7-4-11/h3-9,14-17,19,21-22H,1-2H3/b8-5+/t9-,14-,15+,16+,17+/m0/s1 [(2R,3R,4R,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 352.12 10498169 BXGC0016070 Avenacoside A C51H82O23 AAJHVVLGKCKBSH-HSZGLWAXSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21( 1062.52 11968931 BXGC0016071 alpha-D-glycero-D-galacto-Heptopyranose C7H14O7 BGWQRWREUZVRGI-GVUNPQSCSA-N OC[C@H]([C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4-,5-,6-,7+/m1/s1 (2S,3R,4S,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol 210.07 102191387 BXGC0016072 Galgravin C22H28O5 JLJAVUZBHSLLJL-DQEHQXCCSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+ (2S,3S,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane 372.19 101749 50021519 CHEMBL418309 BXGC0016073 n.a C20H30O JCAVDWHQNFTFBW-UHBLESBASA-N O=C[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16+,17+,18+,19-,20-/m1/s1 286.23 BXGC0016074 Benzyl 2-hydroxy-6-methoxybenzoate C15H14O4 CGNJMCLXIMWKDY-UHFFFAOYSA-N COc1cccc(c1C(=O)OCc1ccccc1)O InChI=1S/C15H14O4/c1-18-13-9-5-8-12(16)14(13)15(17)19-10-11-6-3-2-4-7-11/h2-9,16H,10H2,1H3 benzyl 2-hydroxy-6-methoxybenzoate 258.09 6430728 CHEMBL451295 BXGC0016075 (13R)-9,13-Epidioxyabieta-8(14)-ene-18-ol C20H32O3 NVECILAMICWAEO-VYJAJWGXSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCC1=C[C@@]3(CC[C@]21OO3)C(C)C)C InChI=1S/C20H32O3/c1-14(2)19-10-11-20(23-22-19)15(12-19)6-7-16-17(3,13-21)8-5-9-18(16,20)4/h12,14,16,21H,5-11,13H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1 320.24 11267184 BXGC0016076 2alpha,3beta,19alpha-Trihydroxyurs-12-en-28-oic acid (6-O-methyl-beta-D-glucopyranosyl) ester C37H60O10 DHWHIUKSBPWEHK-QPBLYYNVSA-N COC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(C)C)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H60O10/c1-19-11-14-37(31(43)47-30-27(41)26(40)25(39)22(46-30)18-45-8)16-15-34(5)20(28(37)36(19,7)44)9-10-24-33(4)17-21(38)29(42)32(2,3)23(33)12-13-35(24,34)6/h9,19,21-30,38-42,44H,10-18H2,1-8H3/t19-,21-,22-,23+,24-,25-,26+,27-,28-,29+,30+,33+, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 664.42 101615131 BXGC0016077 n.a C21H20O12 QJTYCCFDQWFJHU-YGXKTJSJSA-N OC[C@@H]1O[C@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2ccc(c(c2)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-12-5-8(23)4-11-14(12)16(27)18(29)20(31-11)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m0/s1 464.1 BXGC0016078 1-O-Deacetyl-1-O-Benzoylohchinolide B C40H46O10 XAZZMXXFVRTLFW-MSEKIEPGSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C2)c1ccoc1)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]3OC(=O)C)C)\C InChI=1S/C40H46O10/c1-8-21(2)36(43)50-35-33-34-38(5,20-46-33)29(47-23(4)41)18-30(49-37(44)24-12-10-9-11-13-24)39(34,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,35)7/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3/b21-8+/t26-,27+,28-,29-,30+,33-,34 686.31 11433925 CHEMBL506953 BXGC0016079 Gypensapogenin C C30H46O2 PTTPQVVXFQBCKP-WDKNXSKUSA-N CC(=C1CC=C(C1=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H46O2/c1-18(2)19-8-9-21(26(19)32)20-12-16-29(6)22(20)10-11-24-28(5)15-14-25(31)27(3,4)23(28)13-17-30(24,29)7/h9,20,22-25,31H,8,10-17H2,1-7H3/t20-,22-,23+,24-,25+,28+,29-,30-/m1/s1 2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-propan-2-ylidenecyclopent-2-en-1-one 438.35 57395175 50423980 CHEMBL1951709 BXGC0016080 n.a C4H8OS2 FCQZRAVPZFRUNA-AVALRIAPSA-N C/C=C\S[S@](=O)C InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3-/t7-/m0/s1 136 BXGC0016081 eriojaposide B C25H40O11 AFWVBXLXFDAISA-GPRPIQDKSA-N C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/[C@H]1C(=CC(=O)CC1(C)C)C InChI=1S/C25H40O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h6-8,12-13,15-24,27-32H,9-10H2,1-5H3/b7-6+/t12-,13+,15+,16-,17+,18-,19-,20+,21-,22-,23-,24-/m1/s1 (4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 516.26 11060349 BXGC0016082 7-(beta-D-Galactopyranosyloxy)-3',4',5-trihydroxy-3-methoxyflavone C22H22O12 LKXBGSZMRNJAST-LDZBLPKXSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-21-17(28)15-12(26)5-9(32-22-19(30)18(29)16(27)14(7-23)34-22)6-13(15)33-20(21)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22-/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 100998068 BXGC0016083 Inuchinenolide B C17H22O5 PHMCCYUSORUPSX-MNLSVMLLSA-N CC(=O)O[C@H]1C[C@@]([C@H]2C1=C(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)(C)O InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h11-14,20H,2,5-7H2,1,3-4H3/t11-,12-,13-,14+,17-/m1/s1 [(3aR,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate 306.15 57399053 CHEMBL1911142 BXGC0016084 n.a C31H38O11 PNCLYQNEJBMPJC-QZOMQFMOSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@H]2[C@]1(C)[C@@]1(O[C@@H]2O)[C@@H](O)C[C@H]([C@]1(C)C=O)C1=C[C@H](OC1=O)O)(C)C(=O)C=C3)C)\C InChI=1S/C31H38O11/c1-7-14(2)24(36)41-23-20-21-27(3,13-39-20)9-8-17(33)29(21,5)22-26(38)42-31(30(22,23)6)18(34)11-16(28(31,4)12-32)15-10-19(35)40-25(15)37/h7-10,12,16,18-23,26,34-35,38H,11,13H2,1-6H3/b14-7+/t16-,18-,19-,20+,21-,22-,23+,26-,27-,28-,29-,30- 586.24 BXGC0016085 n.a C39H41NO12 BILLVHCBRMUWHZ-SAIWUOSISA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@@]2([C@@]([C@H]1OC(=O)c1cccnc1)(C)O)OC3(C)C)OC(=O)C InChI=1S/C39H41NO12/c1-22(41)47-29-31(50-34(44)25-16-11-8-12-17-25)37(5)28(49-33(43)24-14-9-7-10-15-24)20-27-30(48-23(2)42)39(37,52-36(27,3)4)38(6,46)32(29)51-35(45)26-18-13-19-40-21-26/h7-19,21,27-32,46H,20H2,1-6H3/t27-,28+,29+,30-,31+,32+,37-,38+,39-/m1 715.26 10919621 CHEMBL1076611 BXGC0016086 n.a C27H44O6 BCOCYZFBZDJHOV-MDDGVCOVSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@@H]1[C@@H](O)C[C@@H]2[C@@H](/C=C/[C@H](CC(=O)O)C)C)C)C InChI=1S/C27H44O6/c1-15(11-23(31)32)5-6-16(2)20-13-21(29)24-18-12-22(30)27(33)14-17(28)7-10-26(27,4)19(18)8-9-25(20,24)3/h5-6,15-22,24,28-30,33H,7-14H2,1-4H3,(H,31,32)/b6-5+/t15-,16-,17+,18-,19+,20-,21+,22-,24+,25-,26-,27+/m1/s1 464.31 BXGC0016087 (Z,Z)-Isodomoic acid C15H21NO6 VZFRNCSOCOPNDB-PQKHEMERSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C=C/[C@H](C(=O)O)C)/C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4-/t9-,10+,11-,13+/m1/s1 (2S,3S,4S)-4-[(2Z,4Z,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 311.14 6442551 BXGC0016088 Isorosmanol C20H26O5 UXVPWKDITRJELA-CLWJZODNSA-N O[C@H]1[C@@H]2OC(=O)[C@]3([C@@H]1C(C)(C)CCC3)c1c2cc(C(C)C)c(c1O)O InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1 346.18 13820511 CHEMBL494659 BXGC0016089 Saponin PE C41H66O12 GXWUEMSASMVWKO-LFGJQLCQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25-,26+,27-, (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 750.46 13878145 CHEMBL540220 BXGC0016090 Kurarinol C26H32O7 XMUPAAIHKAIUSU-QRQCRPRQSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1 (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one 456.21 44563198 50366788 CHEMBL455667 BXGC0016091 Ampelopsin B C28H22O6 JJCVXDDMIRXVJA-YNOBPPCASA-N Oc1ccc(cc1)[C@H]1Oc2c3[C@@H]1c1cc(O)cc(c1[C@@H](Cc3cc(c2)O)c1ccc(cc1)O)O InChI=1S/C28H22O6/c29-17-5-1-14(2-6-17)21-10-16-9-19(31)13-24-25(16)27(22-11-20(32)12-23(33)26(21)22)28(34-24)15-3-7-18(30)8-4-15/h1-9,11-13,21,27-33H,10H2/t21-,27-,28+/m0/s1 454.14 5318088 BXGC0016092 arabitol C5H12O5 HEBKCHPVOIAQTA-QWWZWVQMSA-N OC[C@H](C([C@@H](CO)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 (2R,4R)-pentane-1,2,3,4,5-pentol 152.07 94154 CHEMBL3186162 BXGC0016093 Pseudostellarin E C45H67N9O9 VDBGJJJPTIZFHD-NRZGWQFVSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@H](CC(C)C)N=C([C@H]2N(C(=O)[C@H]3N(C(=O)CN=C([C@@H](N=C1O)Cc1ccccc1)O)CCC3)CCC2)O)C(C)C)C InChI=1S/C45H67N9O9/c1-7-28(6)38-44(62)49-31(23-29-14-9-8-10-15-29)40(58)47-25-36(56)53-20-13-18-34(53)45(63)54-21-12-17-33(54)41(59)48-30(22-26(2)3)39(57)46-24-35(55)52-19-11-16-32(52)42(60)50-37(27(4)5)43(61)51-38/h8-10,14-15,26-28,30-34,37-38H,7,11-13, 877.51 10033610 BXGC0016094 Glyceryl Monolinoleate C21H38O4 WECGLUPZRHILCT-GSNKCQISSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)O InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1 [(2S)-2,3-dihydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate 354.28 6436630 CHEMBL188361 BXGC0016095 n.a C16H22O8 NHMZPJFIGAJCPH-IBEHDNSVSA-N OCCc1cc(ccc1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C InChI=1S/C16H22O8/c1-8(19)9-2-3-11(10(6-9)4-5-17)23-16-15(22)14(21)13(20)12(7-18)24-16/h2-3,6,12-18,20-22H,4-5,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1 1-[3-(2-hydroxyethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 342.13 21596137 CHEMBL519639 BXGC0016096 n.a C29H26Br6N4O11 JGGJQFOWZXXRKT-WVTAVEGASA-N O[C@@H](COc1c(Br)cc(cc1Br)[C@H](CN=C([C@H]1C=NO[C@@]21C=C(Br)C(=O)[C@H]([C@@H]2O)Br)O)O)CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=O)[C@H]([C@@H]2O)Br InChI=1S/C29H26Br6N4O11/c30-13-1-10(18(41)8-37-26(46)12-7-38-50-29(12)4-16(33)22(43)20(35)25(29)45)2-14(31)23(13)48-9-11(40)6-36-27(47)17-5-28(49-39-17)3-15(32)21(42)19(34)24(28)44/h1-4,7,11-12,18-20,24-25,40-41,44-45H,5-6,8-9H2,(H,36,47)(H,37,46)/t11-,12 1079.67 BXGC0016097 Albene C12H18 HKLBEHRJWPWLOB-QCNOEVLYSA-N C[C@]12CC=C[C@]2(C)[C@@H]2C[C@H]1CC2 InChI=1S/C12H18/c1-11-6-3-7-12(11,2)10-5-4-9(11)8-10/h3,6,9-10H,4-5,7-8H2,1-2H3/t9-,10+,11+,12-/m0/s1 162.14 11084199 BXGC0016098 Obtusilactone C17H26O3 OFUXNQJZVMQBJO-UGEDRFTOSA-N C=CCCCCCCCCC/C=C/1\C(=O)OC(=C)[C@H]1O InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13,16,18H,1-2,4-12H2/b15-13-/t16-/m1/s1 (3Z,4S)-3-dodec-11-enylidene-4-hydroxy-5-methylideneoxolan-2-one 278.19 6442495 CHEMBL510713 BXGC0016099 .beta.-Bourbonene C15H24 YIRAHEODBQONHI-CQYKSGMSSA-N CC([C@@H]1CC[C@@]2(C1C1C(=C)CCC21)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14?,15-/m0/s1 204.19 6432514 BXGC0016100 13-Acetylbrevifoliol C33H42O10 SEBLWMWBTMFYAH-USPMZCCWSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H](C2)C(=C)[C@@H](O)C[C@@H]1OC(=O)C)C)OC(=O)C)C(O)(C)C InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-25(40-19(3)34)18(2)27(33)28(43-30(38)22-12-10-9-11-13-22)29(42-21(5)36)32(23,8)26(14-24(17)37)41-20(4)35/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate 598.28 5315570 BXGC0016101 Methoxychelidonine C20H15NO6 YRNZUSFZAMIXBD-UHFFFAOYSA-N COc1c2OCOc2cc2c1c1NCc3c(c1c(c2)O)ccc1c3OCO1 InChI=1S/C20H15NO6/c1-23-20-15-9(5-14-19(20)27-8-25-14)4-12(22)16-10-2-3-13-18(26-7-24-13)11(10)6-21-17(15)16/h2-5,21-22H,6-8H2,1H3 365.09 101601460 BXGC0016102 n.a C28H40O9 KBZJWPGSJWUHPT-DSFNJXJWSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C28H40O9/c1-14-22(29)24(32-4)23(30)26(35-14)36-17-9-10-27(2)16(11-17)6-7-18-19(27)8-5-15-12-33-28(3)21(15)20(13-34-28)37-25(18)31/h6,12,14,17-24,26,29-30H,5,7-11,13H2,1-4H3/t14-,17+,18+,19+,20-,21-,22-,23-,24+,26+,27+,28+/m1/s1 520.27 44584779 CHEMBL507772 BXGC0016103 Pseudostellarin C C40H60N8O10 DWLMDVRFGKXJCT-ULXAVAOSSA-N OC[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)CN=C([C@@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccccc1)O)CC(C)C)O)[C@H](O)C InChI=1S/C40H60N8O10/c1-22(2)17-26-34(52)41-20-32(51)46-33(24(5)50)38(56)44-28(18-23(3)4)39(57)47-15-9-14-31(47)37(55)45-29(21-49)40(58)48-16-10-13-30(48)36(54)43-27(35(53)42-26)19-25-11-7-6-8-12-25/h6-8,11-12,22-24,26-31,33,49-50H,9-10,13-21H2,1-5H3,(H,4 812.44 10328048 BXGC0016104 ethylpyruvate C5H8O3 XXRCUYVCPSWGCC-BMSJAHLVSA-N CCOC(=O)C(=O)C([2H])([2H])[2H] InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i2D3 ethyl 3,3,3-trideuterio-2-oxopropanoate 116.05 12247697 BXGC0016105 7-Hydroxy-1-methoxy-2,3-methylenedioxy xanthone C15H10O6 QFXVMBHQFBMSEL-UHFFFAOYSA-N COc1c2OCOc2cc2c1c(=O)c1c(o2)ccc(c1)O InChI=1S/C15H10O6/c1-18-15-12-10(5-11-14(15)20-6-19-11)21-9-3-2-7(16)4-8(9)13(12)17/h2-5,16H,6H2,1H3 8-hydroxy-11-methoxy-[1,3]dioxolo[4,5-b]xanthen-10-one 286.05 5318271 BXGC0016106 isobrucine C23H26N2O4 XTGYWZXUYFAABL-XZZOEZDBSA-N OC/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cc(c(c1)OC)OC InChI=1S/C23H26N2O4/c1-28-18-10-16-17(11-19(18)29-2)25-21(27)4-3-14-15-9-20-23(16,22(14)25)6-7-24(20)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5-/t15-,20-,22-,23+/m0/s1 394.19 56598205 CHEMBL2164629 BXGC0016107 1-Decen-3-one C10H18O XTDXBZMKUMZNMH-UHFFFAOYSA-N CCCCCCCC(=O)C=C InChI=1S/C10H18O/c1-3-5-6-7-8-9-10(11)4-2/h4H,2-3,5-9H2,1H3 dec-1-en-3-one 154.14 171530 BXGC0016108 n.a C30H34O6 KFBJGXFXBDVQQJ-NIKNNLPWSA-N C[C@@H]1C[C@]2(OC(=O)C(=C2[C@@H]2[C@H]1CC(=O)C(=C2)C)C)[C@]12C[C@@H](C)[C@H]3[C@@H](C2=C(C(=O)O1)C)C=C(C(=O)C3)C InChI=1S/C30H34O6/c1-13-7-21-19(9-23(13)31)15(3)11-29(25(21)17(5)27(33)35-29)30-12-16(4)20-10-24(32)14(2)8-22(20)26(30)18(6)28(34)36-30/h7-8,15-16,19-22H,9-12H2,1-6H3/t15-,16-,19+,20+,21+,22+,29-,30-/m1/s1 (3aR,5R,5aS,9aR)-3a-[(3aR,5R,5aS,9aR)-1,5,8-trimethyl-2,7-dioxo-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-3a-yl]-1,5,8-trimethyl-5,5a,6,9a-tetrahydro-4H-benzo[e][1]benzofuran-2,7-dione 490.24 25016667 CHEMBL515955 BXGC0016109 Regaloside A C18H24O10 PADHSFRQMFRWLS-VDDDUTQTSA-N OCC1OC(OC[C@@H](COC(=O)C=Cc2ccc(cc2)O)O)C(C(C1O)O)O InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/t12-,13?,15?,16?,17?,18?/m1/s1 [(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate 400.14 6711430 BXGC0016110 Perviridisinol A C30H48O3 VBULICPMWLGKQS-SCWKFBCUSA-N CC(=CC(=O)[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O)C InChI=1S/C30H48O3/c1-18(2)16-21(31)25(33)19(3)20-10-12-28(7)23-9-8-22-26(4,5)24(32)11-13-29(22)17-30(23,29)15-14-27(20,28)6/h16,19-20,22-25,32-33H,8-15,17H2,1-7H3/t19-,20+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1 456.36 71658234 CHEMBL2331815 BXGC0016111 Heliannuol L C15H22O4 GAFPJWXTPMGCFQ-BHYNMZESSA-N O[C@@H]1C[C@H](O)C(C)(C)Oc2c([C@@H]1C)cc(O)c(c2)C InChI=1S/C15H22O4/c1-8-5-13-10(6-11(8)16)9(2)12(17)7-14(18)15(3,4)19-13/h5-6,9,12,14,16-18H,7H2,1-4H3/t9-,12+,14-/m0/s1 (3S,5R,6S)-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,5,8-triol 266.15 5317987 BXGC0016112 n.a C22H28O6 XEDYWOVSWKYCOS-IYMIQRSASA-N COc1cc(cc(c1OC)OC)[C@H]1O[C@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3/t12-,13+,20+,21-/m0/s1 388.19 BXGC0016113 Shanzhiside C16H24O11 YSIFYNVXJOGADM-KDYWOABDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1 (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 392.13 11948668 CHEMBL518392 BXGC0016114 n.a C21H26O8 QETMYTMLGOYCEH-KWLWEVDOSA-N C=C[C@]1(COC(=O)C)C[C@H](OC(=O)C)[C@@H]2[C@@H]([C@H]1C(=C)COC(=O)C)OC(=O)C2=C InChI=1S/C21H26O8/c1-7-21(10-27-14(5)23)8-16(28-15(6)24)17-12(3)20(25)29-19(17)18(21)11(2)9-26-13(4)22/h7,16-19H,1-3,8-10H2,4-6H3/t16-,17+,18+,19-,21+/m0/s1 406.16 BXGC0016115 n.a C30H60O3 ATIJEYKWILXYJC-LJAQVGFWSA-N CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCOC(=O)CCCC)O InChI=1S/C30H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29(31)26-23-21-24-28-33-30(32)27-6-4-2/h29,31H,3-28H2,1-2H3/t29-/m0/s1 468.45 BXGC0016116 n.a C48H78O20 BNMGUJRJUUDLHW-JVOLWNJSSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@H]([C@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 974.51 BXGC0016117 n.a C20H28O5 HYVHAPROKWELKE-OWGXCHQZSA-N CC(CC(=O)O[C@H]1/C(=C/CC/C(=C/[C@H]([C@H]2[C@H]1OC(=O)C2=C)O)/C)/C)C InChI=1S/C20H28O5/c1-11(2)9-16(22)24-18-13(4)8-6-7-12(3)10-15(21)17-14(5)20(23)25-19(17)18/h8,10-11,15,17-19,21H,5-7,9H2,1-4H3/b12-10+,13-8+/t15-,17+,18+,19-/m1/s1 348.19 BXGC0016118 n.a C20H28O5 CTGZTWRVWWXORU-CWBSQMFJSA-N CC[C@H](C(=O)O[C@H]1C/C(=C/CC[C@]2([C@H]([C@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C)C InChI=1S/C20H28O5/c1-6-12(3)18(21)23-14-10-11(2)8-7-9-20(5)17(25-20)16-15(14)13(4)19(22)24-16/h8,12,14-17H,4,6-7,9-10H2,1-3,5H3/b11-8+/t12-,14+,15-,16-,17+,20+/m1/s1 348.19 BXGC0016119 Tuduranine hydrochloride C18H19NO3 KUECBJOPWMRHEX-AWEZNQCLSA-N COc1cc2CCN[C@@H]3c2c(c1OC)c1cc(O)ccc1C3 InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m0/s1 (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10-ol 297.14 793837 BXGC0016120 n.a C17H18O5 QLCCQRBUPHVRDT-JHTAHENJSA-N CC(=O)O[C@H]1/C(=C/CCC2=C[C@H](c3c1occ3C)OC2=O)/C InChI=1S/C17H18O5/c1-9-5-4-6-12-7-13(22-17(12)19)14-10(2)8-20-16(14)15(9)21-11(3)18/h5,7-8,13,15H,4,6H2,1-3H3/b9-5+/t13-,15+/m1/s1 302.12 BXGC0016121 Cupacinoside C40H62O14 WIVIEKSHGBRJOH-UZZLBKCXSA-N C/C(=C\CO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O)O)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-36(34(46)33(45)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)37(51-30(9)43)35(27(6)49-40)50-29(8)42/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26 [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate 766.41 52951499 CHEMBL1775012 BXGC0016122 n.a C24H44O4 HLICNYYAPSKSMY-VLDYRDDYSA-N CCCCCCCCCCCCCCCCC/C=C(\[C@@H](C(=O)C)O)/C(=O)OC InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3/b22-20+/t23-/m1/s1 396.32 BXGC0016123 ingenol C20H28O5 VEBVPUXQAPLADL-WOVWOYSOSA-N OCC1=CC2[C@H]3[C@H](C3(C)C)C[C@H](C3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1 348.19 9975051 BXGC0016124 Isosafrole C10H10O2 VHVOLFRBFDOUSH-NSCUHMNNSA-N C/C=C/c1ccc2c(c1)OCO2 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+ 5-[(E)-prop-1-enyl]-1,3-benzodioxole 162.07 637796 74206 CHEMBL487603 BXGC0016125 n.a C10H18O4 OAKQXDBQNMCTKD-XCODYQFDSA-N OCCCCCC[C@H](/C=C/C(=O)O)O InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14)/b7-6+/t9-/m1/s1 202.12 BXGC0016126 3-phenylpropionic acid C9H10O2 XMIIGOLPHOKFCH-UHFFFAOYSA-M [O-]C(=O)CCc1ccccc1 InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 3-phenylpropanoate 149.06 4740700 BXGC0016127 n.a C41H26O26 UDYKDZHZAKSYCO-BEPWVNQCSA-N O=C1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@@H]2[C@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 934.07 BXGC0016128 loganetin C11H16O5 XWOHZIIPBYAMJX-KHBMLBSESA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)O InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1 methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 228.1 10466307 BXGC0016129 Pyrethrin C22H28O5 VJFUPGQZSXIULQ-VKTMSVCMSA-N C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+ [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate 372.19 5371904 BXGC0016130 acerogenin B C19H22O3 BDTAPCJUUZRFKY-INIZCTEOSA-N O[C@H]1CCCCc2ccc(Oc3cc(CC1)ccc3O)cc2 InChI=1S/C19H22O3/c20-16-4-2-1-3-14-6-10-17(11-7-14)22-19-13-15(5-9-16)8-12-18(19)21/h6-8,10-13,16,20-21H,1-5,9H2/t16-/m0/s1 298.16 10913542 CHEMBL462920 BXGC0016131 tetrahydroharmine C13H16N2O ZXLDQJLIBNPEFJ-MRVPVSSYSA-N COc1ccc2c(c1)[nH]c1c2CCN[C@@H]1C InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1 (1R)-7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole 216.13 442118 BXGC0016132 (e)-2-(4,5-dihydroxy-2-{3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}phenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-acetamidobutyl)-acrylamide C34H41N3O9 HJDHQNBCJWHUOS-JVWAILMASA-N COc1cc(/C=C(\c2cc(O)c(cc2CCC(=NCCc2ccc(cc2)O)O)O)/C(=NCCCCN=C(O)C)O)cc(c1O)OC InChI=1S/C34H41N3O9/c1-21(38)35-13-4-5-14-37-34(44)27(16-23-17-30(45-2)33(43)31(18-23)46-3)26-20-29(41)28(40)19-24(26)8-11-32(42)36-15-12-22-6-9-25(39)10-7-22/h6-7,9-10,16-20,39-41,43H,4-5,8,11-15H2,1-3H3,(H,35,38)(H,36,42)(H,37,44)/b27-16+ (E)-N-(4-acetamidobutyl)-2-[4,5-dihydroxy-2-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]phenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide 635.28 71524308 CHEMBL2337119 BXGC0016133 Rabdoloxin B C20H30O5 KULWEPZCKNERAS-XZSSXRBVSA-N O[C@@H]1[C@H]2C(=C)C(=O)[C@]3([C@@H]2O)[C@@H]([C@H]1O)[C@]1(C)CCCC([C@H]1C[C@H]3O)(C)C InChI=1S/C20H30O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14+,15+,17-,19-,20-/m1/s1 350.21 25195035 CHEMBL551178 BXGC0016134 4-O-Beta-D-Glucopyranosyl-1,7-Dihydroxyxanthone C19H18O10 PSDBZYXVXTYMAQ-PITHAFQJSA-N OC[C@H]1O[C@@H](Oc2ccc(c3c2oc2ccc(cc2c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H18O10/c20-6-12-15(24)16(25)17(26)19(29-12)28-11-4-2-9(22)13-14(23)8-5-7(21)1-3-10(8)27-18(11)13/h1-5,12,15-17,19-22,24-26H,6H2/t12-,15-,16+,17-,19-/m1/s1 1,7-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 406.09 72375429 CHEMBL2436933 BXGC0016135 161599-46-8 C13H16FN3O6 NWJBWNIUGNXJGO-RPULLILYSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cc(F)c(=N)nc1O)C InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 [(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate 329.1 11809635 BXGC0016136 n.a C14H12O4 IWUVUCGZHFPCHH-SSDOTTSWSA-N COc1c2[C@@H](C)OC(=O)c2cc2c1c(O)ccc2 InChI=1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(15)12(8)13(11)17-2/h3-7,15H,1-2H3/t7-/m1/s1 244.07 BXGC0016137 ginkgolide J C20H24O10 LMEHVEUFNRJAAV-XNSMQBOTSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17?,18+,19-,20-/m1/s1 424.14 24721483 BXGC0016138 sophocarpine C15H22N2O AAGFPTSOPGCENQ-JLNYLFASSA-N O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3 InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1 246.17 115269 CHEMBL377725 BXGC0016139 2-Methyl-3-phenylpropanal C10H12O HEPHYCJJLAUKSB-UHFFFAOYSA-N O=CC(Cc1ccccc1)C InChI=1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3 2-methyl-3-phenylpropanal 148.09 95593 BXGC0016140 Pterosin G C14H18O3 FQLXILLXEWJGFO-AWEZNQCLSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@@](C2)(C)O InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3/t14-/m0/s1 234.13 134714971 BXGC0016141 n.a C28H48N2O2 GRUFVOWENLTELM-HVUBWGAZSA-N CC(=CC(=N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)C InChI=1S/C28H48N2O2/c1-17(2)14-25(32)29-20-12-13-27(4)19(15-20)8-9-21-23-11-10-22(18(3)30(6)7)28(23,5)16-24(31)26(21)27/h14,18-24,26,31H,8-13,15-16H2,1-7H3,(H,29,32)/t18-,19-,20-,21-,22+,23-,24+,26+,27-,28+/m0/s1 444.37 BXGC0016142 Pseudolycorine C17H21NO4 SAQBCDZRDUPHCG-UHFFFAOYSA-N COc1cc2c(cc1OC)CN1C3C2C(O)C(O)C=C3CC1 InChI=1S/C17H21NO4/c1-21-13-6-10-8-18-4-3-9-5-12(19)17(20)15(16(9)18)11(10)7-14(13)22-2/h5-7,12,15-17,19-20H,3-4,8H2,1-2H3 303.15 618065 BXGC0016143 Nelumol D C23H34O6 WEYUEBJEXMHHGK-KCLPQUSMSA-N CCO/C(=C\C(O)(C)C)/C/C(=C/COc1c(OC)cc(cc1OC)/C=C/CO)/C InChI=1S/C23H34O6/c1-7-28-19(16-23(3,4)25)13-17(2)10-12-29-22-20(26-5)14-18(9-8-11-24)15-21(22)27-6/h8-10,14-16,24-25H,7,11-13H2,1-6H3/b9-8+,17-10+,19-16- (3Z,6E)-4-ethoxy-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-3,6-dien-2-ol 406.24 10431468 BXGC0016144 (S)-(+)-Pantolactone C6H10O3 SERHXTVXHNVDKA-SCSAIBSYSA-N O[C@@H]1C(=O)OCC1(C)C InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1 (3S)-3-hydroxy-4,4-dimethyloxolan-2-one 130.06 736053 BXGC0016145 gleenol C15H26O MYLXGCVCCZCOHU-LXTVHRRPSA-N CC1=C[C@]2(CC1)[C@H](C)CC[C@H]([C@H]2O)C(C)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(14(13)16)8-7-11(3)9-15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1 (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-ol 222.2 6429080 BXGC0016146 n.a C41H78O8 DCSNHDPBKWCHTF-VXZVTHBPSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H78O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35(40(46)47-2)48-41-39(45)38(44)37(43)36(34-42)49-41/h28-29,35-39,41-45H,3-27,30-34H2,1-2H3/b29-28+/t35-,36-,37-,38+,39-,41-/m1/s1 698.57 BXGC0016147 n.a C42H79NO9 MOQQBSZILUXXBS-JAVALAMKSA-N CCCCCCCCCCCC[C@H](C(=N[C@H]([C@H](C=CCCCCCCCC=CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(45)34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)43-41(50)36(46)31-29-27-25-22-14-12-10-8-6-4-2/h16-17,28,30,34-40,42,44-49H,3-15,18-27,29,31-33H2,1-2H3,(H,43,50)/t34-,35-,36+,37+,3 741.58 BXGC0016148 n.a C27H30O14 ZIIBNXKQZAUBRD-IVIOCOLCSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16-,19-,20-,21+,22+,23-,24+,26+,27+/m1/s1 578.16 BXGC0016149 Goniothalamin C13H12O2 RLGHFVLWYYVMQZ-BZYZDCJZSA-N O=C1C=CC[C@@H](O1)/C=C/c1ccccc1 InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m1/s1 (2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one 200.08 6440856 CHEMBL464443 BXGC0016150 n.a C27H44O6 OJOIREGWGDMNGQ-VWAMWEEXSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)O)C InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 464.31 BXGC0016151 n.a C47H71NO12 BVZWTQCTAVYACS-YRCPJHLLSA-N OC(=O)CCC=C[C@@H]1C=CC[C@@]2(O1)CC[C@@]1(O2)O[C@@H]2C[C@H](O[C@@H]2C[C@H]1C)[C@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@]12C[C@@H](C)C[C@H](O1)[C@@H]1[C@H](O2)C[C@@]2(O1)NC[C@@H](C[C@@H]2C)C)O InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H 841.5 BXGC0016152 maltose C12H22O11 GUBGYTABKSRVRQ-LUOHZERUSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12?/m1/s1 (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 45109807 BXGC0016153 civetone C17H30O ZKVZSBSZTMPBQR-OWOJBTEDSA-N O=C1CCCCCCC/C=C/CCCCCCC1 InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1+ (9E)-cycloheptadec-9-en-1-one 250.23 11334208 BXGC0016154 Quercetin-3-O-Rhamnoside C21H20O11 OXGUCUVFOIWWQJ-JHPRLSDPSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 448.1 15939939 50129557 CHEMBL2262641 BXGC0016155 CYTOCHALASIN Z2 C29H37NO5 NRBGZVXIBNDMCT-GVENNPLOSA-N OCC1=C[C@@H]2/C=C/C[C@H](C)CCC[C@H](/C=C/C(=O)O[C@]32[C@@H]([C@@H]1C)[C@H](Cc1ccccc1)N=C3O)O InChI=1S/C29H37NO5/c1-19-8-6-12-23-17-22(18-31)20(2)27-25(16-21-10-4-3-5-11-21)30-28(34)29(23,27)35-26(33)15-14-24(32)13-7-9-19/h3-6,10-12,14-15,17,19-20,23-25,27,31-32H,7-9,13,16,18H2,1-2H3,(H,30,34)/b12-6+,15-14+/t19-,20+,23-,24+,25-,27-,29+/m0/s1 479.27 76322839 CHEMBL2253153 BXGC0016156 Eupomatenoid-7 C20H20O4 FMRNCDXSOOJISX-AATRIKPKSA-N C/C=C/c1cc(OC)c2c(c1)c(C)c(o2)c1ccc(c(c1)OC)O InChI=1S/C20H20O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-11,21H,1-4H3/b6-5+ 2-methoxy-4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol 324.14 10314175 CHEMBL3601517 BXGC0016157 beta-Phellandren-8-ol C10H16O YGYSWSPXSCQPRC-UHFFFAOYSA-N CC(C1CCC(=C)C=C1)(O)C InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,6,9,11H,1,5,7H2,2-3H3 2-(4-methylidenecyclohex-2-en-1-yl)propan-2-ol 152.12 522161 BXGC0016158 1beta-Hydroxyarenobufogin C24H32O7 ZPIIXVYSZMGSSR-ONSVJXGRSA-N O[C@H]1C[C@@H](O)[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O7/c1-22-13(9-14(25)10-17(22)26)4-5-16-19(22)20(28)21(29)23(2)15(7-8-24(16,23)30)12-3-6-18(27)31-11-12/h3,6,11,13-17,19-20,25-26,28,30H,4-5,7-10H2,1-2H3/t13-,14-,15-,16-,17-,19-,20+,22-,23+,24+/m1/s1 5-[(1R,3R,5R,8R,9S,10S,11S,13R,14S,17R)-1,3,11,14-tetrahydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 432.21 46938951 BXGC0016159 Nootkatone C15H22O WTOYNNBCKUYIKC-JMSVASOKSA-N O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 218.17 1268142 CHEMBL446299 BXGC0016160 17-Hydroxytanshindiol B C18H18O5 QOVVJMXNUMJWNT-AHMWTOSDSA-N OCC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCC[C@]2(C)O InChI=1S/C18H18O5/c1-18(22)6-2-3-10-12(18)5-4-11-14(10)16(21)15(20)13-9(7-19)8-23-17(11)13/h4-5,9,19,22H,2-3,6-8H2,1H3/t9?,18-/m0/s1 (6S)-6-hydroxy-1-(hydroxymethyl)-6-methyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 314.12 101493020 BXGC0016161 n.a C17H24O10 OPZHDDBSGCGGIM-BBQXNENASA-N OC[C@@H]1O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@H]1c1cc(OC)c(c(c1)OC)O)O)O InChI=1S/C17H24O10/c1-23-8-3-7(4-9(24-2)12(8)20)15-11(6-19)26-17-16(27-15)14(22)13(21)10(5-18)25-17/h3-4,10-11,13-22H,5-6H2,1-2H3/t10-,11+,13-,14+,15+,16-,17+/m1/s1 388.14 BXGC0016162 (+)-(8S,8'R)-3',4,4'-trihydroxy-5,5'-dimethoxylignan C20H26O5 QGQBCKHIRCELEH-QWHCGFSZSA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1cc(O)c(c(c1)OC)O)C)C InChI=1S/C20H26O5/c1-12(7-14-5-6-16(21)18(10-14)24-3)13(2)8-15-9-17(22)20(23)19(11-15)25-4/h5-6,9-13,21-23H,7-8H2,1-4H3/t12-,13+/m0/s1 5-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-3-methoxybenzene-1,2-diol 346.18 53344597 CHEMBL1812787 BXGC0016163 Isosinomenine C19H23NO4 OWDQPILTDJLGCN-WTOJCKNJSA-N COC1=C[C@]23CCN([C@H]([C@@H]2CC1=O)Cc1c3c(O)c(cc1)OC)C InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13-,19+/m0/s1 329.16 11667062 BXGC0016164 8-hydroxy-6-methoxy-3-methylisocoumarin C11H10O4 BZMCHKXIXROMSY-UHFFFAOYSA-N COc1cc2cc(C)oc(=O)c2c(c1)O InChI=1S/C11H10O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h3-5,12H,1-2H3 8-hydroxy-6-methoxy-3-methylisochromen-1-one 206.06 11127420 BXGC0016165 n.a C17H22O4 UBOCVBLWMPLUFQ-QMYPXSFVSA-N CC(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2=O InChI=1S/C17H22O4/c1-9-8-20-14-7-12-13(19)6-5-10(2)17(12,4)16(15(9)14)21-11(3)18/h8,10,12,16H,5-7H2,1-4H3/t10-,12-,16+,17+/m0/s1 290.15 BXGC0016166 Terpecurcumin U C35H40O7 YIZNZTLTBSCTAM-KYPDWISVSA-N COc1cc(/C=C/C(=CC(=O)/C=C/c2ccc(cc2)OC2C=C(C)C(CC2C(CC(=O)C=C(C)C)C)O)O)ccc1O InChI=1S/C35H40O7/c1-22(2)16-29(38)17-23(3)31-21-33(40)24(4)18-34(31)42-30-13-8-25(9-14-30)6-11-27(36)20-28(37)12-7-26-10-15-32(39)35(19-26)41-5/h6-16,18-20,23,31,33-34,37,39-40H,17,21H2,1-5H3/b11-6+,12-7+,28-20? 6-[5-hydroxy-2-[4-[(1E,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4,6-trienyl]phenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one 572.28 102230695 BXGC0016167 Ptilosarcenone C24H29ClO8 GXHNACXSPULBSI-UGTHUANNSA-N CC(=O)O[C@H]1[C@H]2[C@@H](C)C(=O)C=C[C@]2(C)[C@H](/C=C\C(=C)[C@@H]([C@H]2[C@@]1(O)[C@@H](C)C(=O)O2)Cl)OC(=O)C InChI=1S/C24H29ClO8/c1-11-7-8-17(31-14(4)26)23(6)10-9-16(28)12(2)18(23)20(32-15(5)27)24(30)13(3)22(29)33-21(24)19(11)25/h7-10,12-13,17-21,30H,1H2,2-6H3/b8-7-/t12-,13-,17-,18+,19-,20-,21-,23+,24+/m0/s1 480.16 6442692 BXGC0016168 Fuzinoside C15H28O13 MIYYLDCMNHYDID-YZXWXWCESA-N OCC(O[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)[C@@H](CO)O)[C@@H](CO)O)CO InChI=1S/C15H28O13/c16-1-5(2-17)25-15-10(24)13(12(27-15)7(21)4-19)28-14-9(23)8(22)11(26-14)6(20)3-18/h5-24H,1-4H2/t6-,7-,8-,9-,10-,11+,12+,13-,14+,15-/m1/s1 (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(1,3-dihydroxypropan-2-yloxy)-4-hydroxyoxolan-3-yl]oxyoxolane-3,4-diol 416.15 102339571 BXGC0016169 Yibeissine C27H41NO4 NURPXYQPDMVKOY-UHFFFAOYSA-N OC1CCC2(C(C1)C(=O)CC1C2C(O)C2=C(C)C3(CCC12)OC1C(C3C)NCC(C1)C)C InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3 3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one 443.3 5315392 BXGC0016170 Pterosin E C14H16O3 UYEZJDNVWNIIKS-MRVPVSSYSA-N OC(=O)Cc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/t8-/m1/s1 2-[(2R)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]acetic acid 232.11 148588 BXGC0016171 Sanangoside C23H26O11 KOZSJSLASZUUFT-VJWFJHQPSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C23H26O11/c24-11-18-20(30)22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1 [(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 478.15 6915840 BXGC0016172 n.a C25H31NO11 FWQZWKQALMIFIJ-ULVSZBDPSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)[C@H](C(=O)[O-])C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H31NO11/c1-4-15-16(8-7-14-6-5-9-26(10-14)13(2)22(31)32)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4-10,12-13,15-16,18-21,24-25,27-30H,1,11H2,2-3H3/b8-7+/t13-,15+,16-,18+,19+,20-,21+,24-,25-/m0/s1 (2S)-2-[3-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate 521.19 76335389 CHEMBL3092663 BXGC0016173 2-[(2-Aminobenzyl)amino]benzyl alcohol C14H16N2O KKHCTMYLYGIEKX-UHFFFAOYSA-N OCc1ccccc1NCc1ccccc1N InChI=1S/C14H16N2O/c15-13-7-3-1-5-11(13)9-16-14-8-4-2-6-12(14)10-17/h1-8,16-17H,9-10,15H2 [2-[(2-aminophenyl)methylamino]phenyl]methanol 228.13 10977238 BXGC0016174 Nerylgeraniol-18-oic acid C20H32O3 USXGDFAHMRCBBX-PFZXPCEQSA-N OC/C=C(/CC/C=C(/CC/C=C(/C(=O)O)\CCC=C(C)C)\C)\C InChI=1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/b17-9+,18-14+,19-13+ (2E,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid 320.24 11186287 BXGC0016175 Undecyl alcohol C11H24O KJIOQYGWTQBHNH-CBTSVUPCSA-N OCCCCCCCCCC(C)([2H])[2H] InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3/i2D2 10,10-dideuterioundecan-1-ol 172.18 11789713 BXGC0016176 5,8-Dihydroxy-6,7-dimethoxyflavone C17H14O6 RXSYNUMMIWXLLC-UHFFFAOYSA-N COc1c(O)c2oc(cc(=O)c2c(c1OC)O)c1ccccc1 InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-8,19-20H,1-2H3 5,8-dihydroxy-6,7-dimethoxy-2-phenylchromen-4-one 314.08 153441 BXGC0016177 Nelumol B C21H30O5 PIRMSMJKOZAZOF-QICXOPSUSA-N OC/C=C/c1cc(OC)c(c(c1)OC)OC/C=C(/CC(CC(=C)C)O)\C InChI=1S/C21H30O5/c1-15(2)11-18(23)12-16(3)8-10-26-21-19(24-4)13-17(7-6-9-22)14-20(21)25-5/h6-8,13-14,18,22-23H,1,9-12H2,2-5H3/b7-6+,16-8+ (6E)-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-1,6-dien-4-ol 362.21 10316592 BXGC0016178 (R)-Tetrahydropalmatrubine C20H23NO4 DKBYSDUFSXFXMP-MRXNPFEDSA-N COc1cc2CCN3[C@@H](c2cc1OC)Cc1c(C3)c(O)c(cc1)OC InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 (13aR)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol 341.16 11155278 CHEMBL2334884 BXGC0016179 4'-Hydroxydehydrokawain C14H12O4 VWYHYOYHRIWSJU-QPJJXVBHSA-N COc1cc(/C=C/c2ccc(cc2)O)oc(=O)c1 InChI=1S/C14H12O4/c1-17-13-8-12(18-14(16)9-13)7-4-10-2-5-11(15)6-3-10/h2-9,15H,1H3/b7-4+ 6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-methoxypyran-2-one 244.07 10243535 CHEMBL464111 BXGC0016180 n.a C41H32O27 YGVHOSGNOYKRIH-SJFRAVLLSA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@@H]([C@@H]([C@@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31 956.11 BXGC0016181 Lupa-20(29)-ene-3beta,28-diol 3-(4-hydroxy-cis-cinnamate) C39H56O4 FKTQBZHKUPHHSC-SDUJRMPFSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)/C=C\c1ccc(cc1)O)C(=C)C InChI=1S/C39H56O4/c1-25(2)28-16-21-39(24-40)23-22-37(6)29(34(28)39)13-14-31-36(5)19-18-32(35(3,4)30(36)17-20-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-12,15,28-32,34,40-41H,1,13-14,16-24H2,2-7H3/b15-10-/t28-,29+,30-,31+,32-,34+,36-,37+,38+,39+/m0 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 588.42 101756120 BXGC0016182 n.a C20H20O14 LRRLFFLVWQTQGZ-CMJVQNDMSA-N OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C20H20O14/c21-5-12-15(28)16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17+,20-/m1/s1 484.09 BXGC0016183 Rhododendric Acid A C30H46O4 VYCXQYVHRGJDEW-RXIXQDTDSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)C(=C)CC1)C(=O)O)C)C InChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,19,21-24,31-32H,1,8-17H2,2-6H3,(H,33,34)/t19-,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1 (1R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 470.34 70684863 50391058 CHEMBL2086414 BXGC0016184 Platycoside M1 C36H54O12 RZWPRKFVZJSOTK-XIJXPKJSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H]3OC(=O)[C@]2(CO)[C@H]2[C@@](C3)(C)[C@H]3CC=C4[C@@]([C@@]3(CC2)C)(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)C(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H54O12/c1-31(2)10-11-35(29(43)44)18(12-31)17-6-7-21-32(3)13-19-27(48-28-26(42)25(41)24(40)20(15-37)46-28)36(16-38,30(45)47-19)22(32)8-9-33(21,4)34(17,5)14-23(35)39/h6,18-28,37-42H,7-16H2,1-5H3,(H,43,44)/t18-,19-,20+,21+,22+,23+,24+,25-,26+,27- 678.36 101403595 BXGC0016185 2,6-DIMETHYL-4-METHOXYBENZOIC ACID C10H12O3 GFWRERVOFRPXKB-UHFFFAOYSA-N COc1cc(C)c(c(c1)C)C(=O)O InChI=1S/C10H12O3/c1-6-4-8(13-3)5-7(2)9(6)10(11)12/h4-5H,1-3H3,(H,11,12) 4-methoxy-2,6-dimethylbenzoic acid 180.08 816764 BXGC0016186 REGELIDINE C35H37NO8 MZSHQEJWMYSZEP-IMIUDZSCSA-N O=C(c1ccccc1)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@]1(C)[C@H](CC[C@]3(C)O)OC(=O)c1ccccc1)OC2(C)C)OC(=O)c1cccnc1 InChI=1S/C35H37NO8/c1-32(2)25-20-27(42-30(38)23-14-9-6-10-15-23)34(4)26(41-29(37)22-12-7-5-8-13-22)17-18-33(3,40)35(34,44-32)28(25)43-31(39)24-16-11-19-36-21-24/h5-16,19,21,25-28,40H,17-18,20H2,1-4H3/t25-,26+,27+,28-,33+,34+,35+/m1/s1 599.25 13968328 CHEMBL1951083 BXGC0016187 n.a C36H37O18 CHWBDMCEHXXZOH-UQZMVYQKSA-N OC[C@@H]1O[C@H](OC2=CC(=C[C]3C2=CC(=C(O3)c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C36H37O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-41,43-48H,13-14H2/b8-3+/t25-,26-,28+,29+,30 758.21 BXGC0016188 ISOPROPYL DECANOATE C13H26O2 PKPPDYGHKDIKBH-UHFFFAOYSA-N CCCCCCCCCC(=O)OC(C)C InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3 propan-2-yl decanoate 214.19 16833 BXGC0016189 Methyl Betulinate C31H50O3 XNZIMRUZBOZIBC-JVRMVBBZSA-N COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1 methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate 470.38 73493 50240501 CHEMBL295602 BXGC0016190 2-Pentanone, 4-(2,6,6-trimethyl-2-cyclohexenyl) C14H24O RAUXIXDTPYPKTH-UHFFFAOYSA-N CC(=O)CC(C1C(=CCCC1(C)C)C)C InChI=1S/C14H24O/c1-10-7-6-8-14(4,5)13(10)11(2)9-12(3)15/h7,11,13H,6,8-9H2,1-5H3 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pentan-2-one 208.18 579168 BXGC0016191 Royleinine C24H39NO5 FEOORLCKDHTOCS-SMCICNQZSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](CN4CC)(C)CC[C@@H]3OC)O InChI=1S/C24H39NO5/c1-6-25-11-22(2)8-7-15(29-4)24-13-9-12-14(28-3)10-23(27,16(13)18(12)26)17(21(24)25)19(30-5)20(22)24/h12-21,26-27H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1 421.28 101076550 BXGC0016192 (E)-N-Isobutyl-2-dodecene-8,10-diynamide C16H23NO RYVZYACBVYKUHD-OUKQBFOZSA-N CC#CC#CCCCC/C=C/C(=NCC(C)C)O InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h12-13,15H,8-11,14H2,1-3H3,(H,17,18)/b13-12+ (E)-N-(2-methylpropyl)dodec-2-en-8,10-diynamide 245.18 11615704 BXGC0016193 n.a C23H40N2 TVQLGEQCRYNUJZ-VBFLNORGSA-N N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C InChI=1S/C23H40N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21H,7-14,24H2,1-5H3/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1 344.32 BXGC0016194 Putranjivadione C30H48O2 GPIWSGIAALYKPX-CITAGXGHSA-N O=C1C[C@]2(C)[C@@H](C)C(=O)CC[C@H]2[C@]2([C@H]1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC(CC3)(C)C)C)C InChI=1S/C30H48O2/c1-19-20(31)9-10-22-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-30(29,8)24(27)21(32)17-28(19,22)6/h19,22-24H,9-18H2,1-8H3/t19-,22-,23+,24-,26+,27-,28+,29-,30+/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,6-dione 440.37 21596176 CHEMBL460550 BXGC0016195 Ginsenoside Rd C48H82O19 FBFMBWCLBGQEBU-RXMALORBSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecah 962.55 24721561 CHEMBL525935 BXGC0016196 14beta-Hydroxy-21-(beta-D-glucopyranosyloxy)pregn-4-ene-3,20-dione C27H40O9 FCCQEOVLAZYVQV-FQGVJWJYSA-N OC[C@H]1O[C@@H](OCC(=O)[C@H]2CC[C@]3([C@]2(C)CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H40O9/c1-25-8-5-15(29)11-14(25)3-4-17-16(25)6-9-26(2)18(7-10-27(17,26)34)19(30)13-35-24-23(33)22(32)21(31)20(12-28)36-24/h11,16-18,20-24,28,31-34H,3-10,12-13H2,1-2H3/t16-,17+,18+,20+,21+,22-,23+,24+,25-,26+,27-/m0/s1 (8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one 508.27 101630631 BXGC0016197 Evocarpine C23H33NO PJIAEESQHDEASQ-OUKQBFOZSA-N CCCCCCCCCC/C=C/Cc1cccc2c1n(C)ccc2=O InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17-21-22(25)18-19-24(2)23(20)21/h12-14,16-19H,3-11,15H2,1-2H3/b13-12+ 1-methyl-8-[(E)-tridec-2-enyl]quinolin-4-one 339.26 6449791 BXGC0016198 Phytolaccoside B C36H56O11 SFZVDNKTWPZIJG-ACNZYQHGSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)O InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,3 (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 664.38 441939 50231813 CHEMBL258392 BXGC0016199 secoorthosiphol B C30H38O10 ZNOSNEAHXFOXRY-KKKLMDDUSA-N COC(=O)C([C@@H]1C[C@@H](OC(=O)C)[C@@]2([C@@H]([C@@]1(C)CC(=O)O)[C@H](OC(=O)c1ccccc1)C[C@](C2=O)(C)C=C)O)(C)C InChI=1S/C30H38O10/c1-8-28(5)15-19(40-24(34)18-12-10-9-11-13-18)23-29(6,16-22(32)33)20(27(3,4)26(36)38-7)14-21(39-17(2)31)30(23,37)25(28)35/h8-13,19-21,23,37H,1,14-16H2,2-7H3,(H,32,33)/t19-,20+,21-,23-,28+,29+,30+/m1/s1 2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-6-ethenyl-4a-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid 558.25 15548728 CHEMBL510190 BXGC0016200 (1S,3S,5R,6S)-5-ethyl-1,3,6-trimethyl-4,8-dioxabicyclo[3.2.1]octane C11H20O2 LOGJGKGBKZOEKZ-XWLWVQCSSA-N CC[C@@]12O[C@@H](C)C[C@@](O1)(C[C@@H]2C)C InChI=1S/C11H20O2/c1-5-11-8(2)6-10(4,13-11)7-9(3)12-11/h8-9H,5-7H2,1-4H3/t8-,9-,10-,11+/m0/s1 (1S,3S,5R,6S)-5-ethyl-1,3,6-trimethyl-4,8-dioxabicyclo[3.2.1]octane 184.15 10910221 BXGC0016201 Pyrolaside A C26H34O14 LDPBYJGDALCXJX-UCSFQTCVSA-N OC[C@H]1O[C@@H](Oc2cc(C)c(c(c2)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O14/c1-9-3-11(37-25-23(35)21(33)19(31)15(7-27)39-25)5-13(17(9)29)14-6-12(4-10(2)18(14)30)38-26-24(36)22(34)20(32)16(8-28)40-26/h3-6,15-16,19-36H,7-8H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 570.19 11238460 BXGC0016202 Methyl 8-hydroxyoctanoate C9H18O3 ADTIBIOIERBRIB-UHFFFAOYSA-N OCCCCCCCC(=O)OC InChI=1S/C9H18O3/c1-12-9(11)7-5-3-2-4-6-8-10/h10H,2-8H2,1H3 methyl 8-hydroxyoctanoate 174.13 554055 BXGC0016203 Pteryxin C21H22O7 LYUZYPKZQDYMEE-CCGSVPMNSA-N C/C=C(/C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)\C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m1/s1 [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate 386.14 5320509 CHEMBL71876 BXGC0016204 n.a C20H32 ONVABDHFQKWOSV-NLPMXTIOSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19+,20-/m1/s1 272.25 BXGC0016205 Caseamembrin A C31H46O8 TZJHOPZZDGIPGM-RKJNHNLOSA-N CCCC(=O)O[C@@H]1O[C@@H]([C@]23C1=C[C@@H](OC(=O)C(CC)C)C[C@@H]3[C@@]([C@H](C[C@H]2O)C)(C)CCC(=C)C=C)OC(=O)C InChI=1S/C31H46O8/c1-9-12-26(34)38-28-23-16-22(37-27(35)19(5)11-3)17-24-30(8,14-13-18(4)10-2)20(6)15-25(33)31(23,24)29(39-28)36-21(7)32/h10,16,19-20,22,24-25,28-29,33H,2,4,9,11-15,17H2,1,3,5-8H3/t19?,20-,22+,24+,25+,28+,29-,30-,31-/m0/s1 [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate 546.32 11249785 CHEMBL475676 BXGC0016206 n.a C21H30O10 OZOCUXAXTUKUJV-RBFVVJNISA-N OC[C@H]1O[C@@H](O[C@@H]2c3cc(C)c(c(c3C(=O)[C@]2(C)CO)C)[C@H](CO)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O10/c1-8-4-10-14(9(2)13(8)11(25)5-22)18(29)21(3,7-24)19(10)31-20-17(28)16(27)15(26)12(6-23)30-20/h4,11-12,15-17,19-20,22-28H,5-7H2,1-3H3/t11-,12+,15+,16-,17+,19+,20-,21-/m0/s1 442.18 BXGC0016207 diploptene C30H50 HHXYJYBYNZMZKX-PYQRSULMSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 (3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene 410.39 92155 CHEMBL455613 BXGC0016208 incensol C20H34O2 SSBZLMMXFQMHDP-WPNGSOMFSA-N C/C/1=C\CC2(CCC(O2)(C)C(CC/C(=C/CC1)/C)O)C(C)C InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+ (5E,9E)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol 306.26 9904641 BXGC0016209 n.a C33H38O12 UNKYSWLTRWUILS-GFCCVEGCSA-N CC[C@H](C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)C)OC)O)C InChI=1S/C33H38O12/c1-9-12(2)24(36)23-30(42)19(10-17-25(37)13(3)32(44-7)21(15(5)34)28(17)40)27(39)20(31(23)43)11-18-26(38)14(4)33(45-8)22(16(6)35)29(18)41/h12,37-43H,9-11H2,1-8H3/t12-/m1/s1 626.24 BXGC0016210 4-OCTYNE C8H14 GZTNBKQTTZSQNS-UHFFFAOYSA-N CCCC#CCCC InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 oct-4-yne 110.11 16029 BXGC0016211 carpinontriol A C19H20O6 QJFDNLWGPQQYCU-RCCFBDPRSA-N O[C@@H]1CC(=O)[C@H](O)Cc2ccc(c(c3cc(C[C@@H]1O)ccc3O)c2)O InChI=1S/C19H20O6/c20-14-3-1-10-5-12(14)13-6-11(2-4-15(13)21)8-17(23)19(25)9-18(24)16(22)7-10/h1-6,16-18,20-24H,7-9H2/t16-,17+,18+/m0/s1 344.13 637439 CHEMBL484422 BXGC0016212 carbon tetrabromide CBr4 HJUGFYREWKUQJT-UHFFFAOYSA-N BrC(Br)(Br)Br InChI=1S/CBr4/c2-1(3,4)5 tetrabromomethane 327.67 11205 BXGC0016213 n.a C35H36N4O5 OINDWIFDMFYGDX-LDCXZXNSSA-N COC(=O)[C@H]1C(=O)C2=C(C)C3=Cc4[nH]c(c(c4CC)C)C=c4[nH]c(=CC5=NC(=C1C2=N3)[C@@H](CCC(=O)O)[C@@H]5C)c(C)c4C=C InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1 592.27 BXGC0016214 Calamendiol C15H24O2 USTNWHUHFGWSGY-GNXJLENFSA-N C=C1CC[C@H]2C(C1)(O)C(=CC[C@]2(C)O)C(C)C InChI=1S/C15H24O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h7,10,13,16-17H,3,5-6,8-9H2,1-2,4H3/t13-,14+,15?/m1/s1 (1S,8aR)-1-methyl-6-methylidene-4-propan-2-yl-5,7,8,8a-tetrahydro-2H-naphthalene-1,4a-diol 236.18 5315610 BXGC0016215 vindoline C25H32N2O6 CXBGOBGJHGGWIE-ACSXSLCXSA-N COC(=O)[C@@]1(O)[C@H](OC(=O)C)[C@]2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)OC)CC3 InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1 456.23 260535 CHEMBL2001832 BXGC0016216 Epiglobulol C15H26O AYXPYQRXGNDJFU-RWXDJMAFSA-N C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15+/m1/s1 (1aR,4S,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 11858788 CHEMBL2269082 BXGC0016217 n.a C30H46O9 RUXOGPGQKCWGOH-ZMBVFXCKSA-N CO[C@H]1[C@H](O)[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@H]3C2=CC(=O)OC2)C)CO)O[C@H]([C@@H]1O)C InChI=1S/C30H46O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,16,18-22,24-27,31,33-35H,4-11,13-15H2,1-3H3/t16-,18+,19+,20-,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1 550.31 BXGC0016218 Belamcandin C19H18O7 CCZHKEJGAJVDRC-UHFFFAOYSA-N COc1ccc(cc1OC)c1coc2c(c1=O)c(O)c(c(c2)OC)OC InChI=1S/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-9-26-14-8-15(24-3)19(25-4)18(21)16(14)17(11)20/h5-9,21H,1-4H3 3-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one 358.11 15290942 BXGC0016219 2-nitroprop-2-enylcyclohexane C9H15NO2 DXHNHQIKLTZOQX-UHFFFAOYSA-N C=C(N(=O)=O)CC1CCCCC1 InChI=1S/C9H15NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h9H,1-7H2 2-nitroprop-2-enylcyclohexane 169.11 557866 BXGC0016220 Glyceryl behenate C25H50O4 DNULQWTYMFQUHB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h24,26-27H,2-23H2,1H3 1,3-dihydroxypropan-2-yl docosanoate 414.37 121658 BXGC0016221 2,3,10,11-Tetramethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline C21H25NO4 YOAUKNYXWBTMMF-UHFFFAOYSA-N COc1cc2CC3N(Cc2cc1OC)CCc1c3cc(OC)c(c1)OC InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3 2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline 355.18 10653 CHEMBL2357282 BXGC0016222 Sabinyl acetate C12H18O2 PBWRFXQNNGSAQG-UTUOFQBUSA-N CC(=O)O[C@@H]1C[C@]2([C@@H](C1=C)C2)C(C)C InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10-,11-,12+/m1/s1 [(1S,3R,5S)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] acetate 194.13 135251 BXGC0016223 gamma-Tocotrienol C28H42O2 OTXNTMVVOOBZCV-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)c(C)c(c(c2)O)C)CCC=C(CCC=C(C)C)C InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3 2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 410.32 53394606 BXGC0016224 2,5-dihydrofuran C4H6O ARGCQEVBJHPOGB-UHFFFAOYSA-N O1CC=CC1 InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2 2,5-dihydrofuran 70.04 15570 CHEMBL117135 BXGC0016225 n.a C20H22O8 FLRGNOFPZHOVBJ-RZPRKSDASA-N O=C1O[C@H](C[C@@]2([C@@H]1C[C@H](O)[C@]1([C@@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1[C@@H]2O1)C)C)c1cocc1 InChI=1S/C20H22O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9-15,21,24H,5-6H2,1-2H3/t9-,10-,11+,12-,13-,14-,15-,18-,19+,20+/m1/s1 390.13 BXGC0016226 ethyl oleate C20H38O2 LVGKNOAMLMIIKO-QXMHVHEDSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11- ethyl (Z)-octadec-9-enoate 310.29 5363269 CHEMBL2106289 BXGC0016227 2,4'-bisphenol F C13H12O2 LVLNPXCISNPHLE-UHFFFAOYSA-N Oc1ccc(cc1)Cc1ccccc1O InChI=1S/C13H12O2/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15/h1-8,14-15H,9H2 2-[(4-hydroxyphenyl)methyl]phenol 200.08 75576 CHEMBL3187039 BXGC0016228 n.a C16H16O6 QMHVGYQLMPZGGP-HOSILWTGSA-N Oc1ccc(cc1)C(=O)OCC1=C[C@@H]([C@@H]2[C@H]1[C@@H](O)OC=C2)O InChI=1S/C16H16O6/c17-11-3-1-9(2-4-11)15(19)22-8-10-7-13(18)12-5-6-21-16(20)14(10)12/h1-7,12-14,16-18,20H,8H2/t12-,13+,14+,16+/m1/s1 304.09 BXGC0016229 Muricesteroid C29H46O4 DZRSDKGAWBBSFW-SCCKXXLRSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)(O)C)OC(=O)C)C InChI=1S/C29H46O4/c1-18(2)7-12-26(33-19(3)30)29(6,32)25-11-10-23-22-9-8-20-17-21(31)13-15-27(20,4)24(22)14-16-28(23,25)5/h17-18,22-26,32H,7-16H2,1-6H3/t22-,23-,24-,25-,26+,27-,28-,29+/m0/s1 [(2R,3R)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-3-yl] acetate 458.34 102513752 BXGC0016230 Ethyl tiglate C7H12O2 OAPHLAAOJMTMLY-UHFFFAOYSA-N CCOC(=O)C(=CC)C InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3 ethyl 2-methylbut-2-enoate 128.08 108343 BXGC0016231 Methyl 6-O-digalloyl-beta-D-glucopyranoside (II) C21H22O14 KCKHUTZBJQTOQV-GUFUGUNKSA-N CO[C@@H]1O[C@H](COC(=O)c2cc(OC(=O)c3cc(O)c(c(c3)O)O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H22O14/c1-32-21-18(29)17(28)16(27)13(35-21)6-33-19(30)8-4-11(24)15(26)12(5-8)34-20(31)7-2-9(22)14(25)10(23)3-7/h2-5,13,16-18,21-29H,6H2,1H3/t13-,16-,17+,18-,21-/m1/s1 [2,3-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate 498.1 5319584 BXGC0016232 Karakoline C22H35NO4 HKQZUYOVMYOFIT-VHNBHZRZSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1 377.26 441742 BXGC0016233 Kudzusapogenol B C30H48O6 AMXZPWSPJAWQIP-LEXWSDAQSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@]([C@H]([C@H]1O)O)(C)C(=O)O)C)C)C InChI=1S/C30H48O6/c1-25-13-14-29(5)17(18(25)15-27(3,24(35)36)23(34)22(25)33)7-8-20-26(2)11-10-21(32)28(4,16-31)19(26)9-12-30(20,29)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21-,22+,23-,25+,26-,27-,28+,29+,30+/m0/s1 (2S,3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,4,10-trihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 504.35 20056078 BXGC0016234 9-methoxycamptothecin C21H18N2O5 XVMZDZFTCKLZTF-NRFANRHFSA-N CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)OC InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m0/s1 378.12 123617 CHEMBL522112 BXGC0016235 n.a C20H26O9 PKICXNXDFYYYGH-HDEXZQFDSA-N CC1=CC(=O)[C@@H]([C@@]2([C@@H]1C[C@@H]1OC(=O)[C@H]([C@]3([C@@]41[C@H]2[C@](O)(OC4)[C@H]([C@H]3C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m1/s1 410.16 BXGC0016236 anemarsaponin B C45H74O18 ROHLIYKWVMBBFX-XNZAAYBPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1 902.49 44575944 CHEMBL500730 BXGC0016237 Neopanepoxydone C11H14O4 FZFOYVPJRYSIMY-UDOVHQHDSA-N CC(=C/C=C/1\[C@H](O)[C@H](O)[C@H]2[C@@H](C1=O)O2)C InChI=1S/C11H14O4/c1-5(2)3-4-6-7(12)9(14)11-10(15-11)8(6)13/h3-4,7,9-12,14H,1-2H3/b6-4+/t7-,9-,10+,11-/m0/s1 (1S,2S,3S,4E,6S)-2,3-dihydroxy-4-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-5-one 210.09 101306865 BXGC0016238 isatan B C14H15NO6 AHWQTWBZNABQTO-UHFFFAOYSA-N OCC1OC(Oc2c[nH]c3c2cccc3)C(C(=O)C1O)O InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2 3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxan-4-one 293.09 49771193 86106 BXGC0016239 bruceantinoside A C34H46O16 ASHBUMOFZXVPPC-KBASKEOJSA-N OCC1OC(OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(C)C)\C)(OC4)C(=O)OC)C(C(C1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/b13-7+/t14-,15-,17?,1 710.28 54604526 BXGC0016240 n.a C15H22 WHGLQEZJYTZGDZ-AIEDFZFUSA-N C=C1CC[C@@]([C@H]1C)(C)[C@H]1C[C@H]2[C@@H]1C=C2C InChI=1S/C15H22/c1-9-5-6-15(4,11(9)3)14-8-12-10(2)7-13(12)14/h7,11-14H,1,5-6,8H2,2-4H3/t11-,12+,13-,14-,15+/m0/s1 202.17 BXGC0016241 onitin C15H20O3 IWRJCMQFEMXOML-UHFFFAOYSA-N OCCc1c(C)c2c(c(c1C)O)CC(C2=O)(C)C InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3 4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one 248.14 3085044 CHEMBL261243 BXGC0016242 Kaempferol 3-glucuronide C21H18O12 FNTJVYCFNVUBOL-ROQVLGAUSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C(=O)O)[C@H](C(C1O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14?,15-,16?,19-,21+/m0/s1 (2S,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 462.08 44258914 BXGC0016243 n.a C48H34O33 MOXIBUYRLMGMJE-QVHOUTHBSA-M OC(=O)/C=C(/[C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)\C(=O)O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc([O-])c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67) 1137.09 21672437 BXGC0016244 Nectandrin B C20H24O5 GMXMKSFJQLFOSO-JARDSOJUSA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+ 4-[(2R,3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 344.16 156517 50216278 CHEMBL228326 BXGC0016245 Halimedin C10H16N6O SHANRXMTBMPTMY-UHFFFAOYSA-N CCN=c1nc([nH]c(n1)OC)NC(C#N)(C)C InChI=1S/C10H16N6O/c1-5-12-7-13-8(15-9(14-7)17-4)16-10(2,3)6-11/h5H2,1-4H3,(H2,12,13,14,15,16) 2-[[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile 236.14 89022 BXGC0016246 tropine C8H15NO CYHOMWAPJJPNMW-RNFRBKRXSA-N OC1C[C@H]2CC[C@H](C1)N2C InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7-/m1/s1 (1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol 141.12 6101956 BXGC0016247 3,5-Dihydroxy-2-Phenylchromen-4-One C15H10O4 QHYWQIVTVQAKQF-UHFFFAOYSA-N Oc1cccc2c1c(=O)c(c(o2)c1ccccc1)O InChI=1S/C15H10O4/c16-10-7-4-8-11-12(10)13(17)14(18)15(19-11)9-5-2-1-3-6-9/h1-8,16,18H 3,5-dihydroxy-2-phenylchromen-4-one 254.06 5393151 50222291 CHEMBL239276 BXGC0016248 n.a C33H54O13S VZBBAEQUQWNPFZ-ADFNFEQZSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)OS(=O)(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H54O13S/c1-16(15-43-30-29(38)28(37)27(36)24(14-34)44-30)7-10-33(39)17(2)26-23(45-33)13-22-20-6-5-18-11-19(35)12-25(46-47(40,41)42)32(18,4)21(20)8-9-31(22,26)3/h5,16-17,19-30,34-39H,6-15H2,1-4H3,(H,40,41,42)/t16-,17+,19-,20-,21+,22+,23+,24-,25- 690.33 BXGC0016249 Kamebacetal A C21H30O5 HZXIWBLGRBHNQF-WWXNXQHNSA-N COC1O[C@H]2C[C@H]3[C@@]1([C@@H](O)CCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](CC1)C(=C)C3=O InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,17+,18?,20+,21-/m0/s1 362.21 53322744 CHEMBL1641883 BXGC0016250 Triptofordin F1 C37H42O13 JOPWMIMUXCFDEM-XFYCUJTQSA-N CC(=O)OCC12[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](OC(=O)C)C[C@](C32OC(C(C([C@H]1OC(=O)c1ccccc1)OC(=O)C)C3O)(C)C)(C)O InChI=1S/C37H42O13/c1-21(38)45-20-36-31(48-27(41)18-17-24-13-9-7-10-14-24)26(46-22(2)39)19-35(6,44)37(36)30(42)28(34(4,5)50-37)29(47-23(3)40)32(36)49-33(43)25-15-11-8-12-16-25/h7-18,26,28-32,42,44H,19-20H2,1-6H3/b18-17+/t26-,28?,29?,30?,31-,32+,35-,36?,37 694.26 5322131 BXGC0016251 n.a C26H41NO IDZIDIXCOYCXIY-MVCVICQCSA-N CC(CN=C(/C=C/C=C/CCCCCCCCCCCc1ccccc1)O)C InChI=1S/C26H41NO/c1-24(2)23-27-26(28)22-18-13-11-9-7-5-3-4-6-8-10-12-15-19-25-20-16-14-17-21-25/h11,13-14,16-18,20-22,24H,3-10,12,15,19,23H2,1-2H3,(H,27,28)/b13-11+,22-18+ 383.32 BXGC0016252 (R,S)-4-((4'-hydroxy-3-((4-hydroxyphenyl)ethynyl)biphenyl-2-yl)(4-hydroxyphenyl)methylene)-2,5-cyclohexadien-1-one C34H24O3 HNNJWBQSRKGCFY-UHFFFAOYSA-N O=C1C=CC(=C(c2c(C#Cc3ccc(cc3)O)c(C)ccc2c2ccc(cc2)O)c2ccccc2)C=C1 InChI=1S/C34H24O3/c1-23-7-21-32(25-11-17-29(36)18-12-25)34(31(23)22-10-24-8-15-28(35)16-9-24)33(26-5-3-2-4-6-26)27-13-19-30(37)20-14-27/h2-9,11-21,35-36H,1H3 4-[[6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]-3-methylphenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one 480.17 46885723 CHEMBL1093144 BXGC0016253 11beta,13-dihydrodesacylcynaropicrin C15H20O4 AEWOONBLAKEKSC-LZRJYULZSA-N O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)[C@@H]([C@@H]1[C@H](CC2=C)O)C InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h8-14,16-17H,1-2,4-5H2,3H3/t8-,9+,10+,11+,12+,13-,14-/m1/s1 (3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one 264.14 25103558 CHEMBL464862 BXGC0016254 Dehydroabietic Acid C20H28O2 NFWKVWVWBFBAOV-MISYRCLQSA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1 (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 300.21 94391 50143600 CHEMBL12850 BXGC0016255 Yuanhuafin C29H32O10 YUNIKDZHTDZEHX-RWCOBRMTSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1(C1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)C)C)c1ccccc1 InChI=1S/C29H32O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-11,15,18-19,21-24,30,33-34H,1,12H2,2-5H3/t15-,18?,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-/m1/s1 540.2 158277 BXGC0016256 hypaconitine C33H45NO10 FIDOCHXHMJHKRW-UHFFFAOYSA-N COCC12CCC(C34C2C(OC)C(C3N(C1)C)C1(C2C4CC(C2OC(=O)c2ccccc2)(C(C1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3 615.3 4526188 BXGC0016257 curcumol C15H24O2 QRMPRVXWPCLVNI-YYFQZIEXSA-N CC([C@@H]1C[C@]23O[C@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1 236.18 14240392 CHEMBL4303567 BXGC0016258 Rauniticine C21H24N2O3 GRTOGORTSDXSFK-OYWVLEMYSA-N COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16+,19+/m1/s1 352.18 72338 CHEMBL486933 BXGC0016259 Aconifine C34H47NO12 GMSKTJVHWUUOMY-UHBPHNCFSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+ 661.31 441705 CHEMBL2062833 BXGC0016260 methyl farnesoate C16H26O2 NWKXNIPBVLQYAB-VDQVFBMKSA-N COC(=O)/C=C(/CC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+ methyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate 250.19 5275508 CHEMBL171329 BXGC0016261 (1S)-1alpha-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4,7alpha-dicarboxylic acid 4-beta-D-glucopyranosyl ester C22H32O16 QRQZCZAAURIHIG-HXNDVIFYSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](CC3)C(=O)O)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H32O16/c23-3-9-12(25)14(27)16(29)21(35-9)37-19(33)8-5-34-20(11-6(8)1-2-7(11)18(31)32)38-22-17(30)15(28)13(26)10(4-24)36-22/h5-7,9-17,20-30H,1-4H2,(H,31,32)/t6-,7+,9-,10-,11+,12-,13-,14+,15+,16-,17-,20+,21+,22+/m1/s1 (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-carboxylic acid 552.17 101673969 BXGC0016262 Delbrunine C25H39NO7 MSIFWQXGXCPJTR-DIZROUMASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]2([C@H]3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1 465.27 101986490 BXGC0016263 n.a C15H10O8 CSQMWQGLJKEASG-UHFFFAOYSA-N COC1=C(O)C(=O)c2c(C1=O)c(O)c1c(c2)oc(c1O)C(=O)C InChI=1S/C15H10O8/c1-4(16)14-12(20)8-6(23-14)3-5-7(10(8)18)11(19)15(22-2)13(21)9(5)17/h3,18,20-21H,1-2H3 318.04 BXGC0016264 amorphigenin C23H22O7 ZJMLELXRQUXRIU-HBGVWJBISA-N OCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@H]3C(=O)c1cc2)cc(c(c4)OC)OC InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1 410.14 92207 CHEMBL465552 BXGC0016265 cholest-5-en-3 beta,7 alpha-diol C27H46O2 OYXZMSRRJOYLLO-AWBHSAGMSA-N CC(CCC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1C2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22-,23+,24-,25?,26+,27-/m1/s1 (3S,7S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 402.35 53477732 BXGC0016266 Butoxyethanol C6H14O2 POAOYUHQDCAZBD-UHFFFAOYSA-N CCCCOCCO InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3 2-butoxyethanol 118.1 8133 CHEMBL284588 BXGC0016267 macarpine C22H18NO6 SBVRPBAVNZNLKX-UHFFFAOYSA-N COc1cc2c3c(OC)cc4c(c3c[n+](c2c2c1cc1OCOc1c2)C)OCO4 InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1 392.11 440929 BXGC0016268 4,4'-Dihydroxy-2,6-Dimethoxydihydrochalcone C17H18O5 WRSUVSOOJHAIRI-UHFFFAOYSA-N COc1cc(O)cc(c1CCC(=O)c1ccc(cc1)O)OC InChI=1S/C17H18O5/c1-21-16-9-13(19)10-17(22-2)14(16)7-8-15(20)11-3-5-12(18)6-4-11/h3-6,9-10,18-19H,7-8H2,1-2H3 3-(4-hydroxy-2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one 302.12 10424988 CHEMBL400283 BXGC0016269 Methylene Chloride CH2Cl2 YMWUJEATGCHHMB-UHFFFAOYSA-N ClCCl InChI=1S/CH2Cl2/c2-1-3/h1H2 dichloromethane 83.95 6344 CHEMBL45967 BXGC0016270 MENTHYL BENZOATE C17H24O2 TTYVYRHNIVBWCB-VNQPRFMTSA-N C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)c1ccccc1)C(C)C InChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16-/m1/s1 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate 260.18 170088 CHEMBL3039111 BXGC0016271 n.a C21H32O4 NEQNPJRJYTVQSB-WZMSKDTASA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@@]2(O)CC[C@H](C1)C(=C)[C@@H]3O)C InChI=1S/C21H32O4/c1-13-14-6-11-21(24)19(3)9-5-8-18(2,17(23)25-4)15(19)7-10-20(21,12-14)16(13)22/h14-16,22,24H,1,5-12H2,2-4H3/t14-,15-,16+,18-,19-,20+,21-/m1/s1 348.23 BXGC0016272 Mahanimbinine C22H25NO2 SLEYKBUTYBQPSN-UHFFFAOYSA-N Cc1ccc2c(c1)c1ccc3c(c1[nH]2)C=CC(O3)(C)CCC(O)(C)C InChI=1S/C22H25NO2/c1-14-5-7-18-17(13-14)15-6-8-19-16(20(15)23-18)9-10-22(4,25-19)12-11-21(2,3)24/h5-10,13,23-24H,11-12H2,1-4H3 4-(3,8-dimethyl-11H-pyrano[3,2-a]carbazol-3-yl)-2-methylbutan-2-ol 335.19 5319215 BXGC0016273 3-[6-O-(1,3-Dioxo-3-hydroxypropyl)-beta-D-glucopyranosyloxy]-3'-[6-O-[4-[6-O-[4-(beta-D-glucopyranosyloxy)cinnamoyl]-beta-D-glucopyranosyloxy]cinnamoyl]-beta-D-glucopyranosyloxy]-7-[6-O-(4-hydroxycinnamoyl)-beta-D-glucopyranosyloxy]anthocyanidin-4',5-diol C75H80O40 DIBOOPKUGMVTHI-UHFPORIQSA-O OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(cc3)/C=C/C(=O)OC[C@H]3O[C@@H](Oc4cc(ccc4O)c4oc5cc(=[O+][C@@H]6O[C@H](COC(=CC=C7C=CC(=O)C=C7)O)[C@H]([C@@H]([C@H]6O)O)O)cc(c5cc4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]([C@H InChI=1S/C75H80O40/c76-26-45-55(86)60(91)65(96)71(111-45)105-36-13-3-32(4-14-36)8-19-52(83)101-27-46-56(87)61(92)66(97)72(112-46)106-37-15-5-33(6-16-37)9-20-53(84)103-29-48-58(89)63(94)68(99)74(114-48)109-43-21-34(10-17-40(43)78)70-44(110-75-69(100)64(95) 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]ox 1621.43 101682251 BXGC0016274 beta-Tocopherol C28H48O2 WGVKWNUPNGFDFJ-DQCZWYHMSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol 416.37 6857447 BXGC0016275 n.a C20H31BrO VDXRCMLFWSJMDV-PIQGRLPUSA-N OC[C@H]([C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H]2[C@@]3(C)C2)C1)Br InChI=1S/C20H31BrO/c1-18(17(21)12-22)8-7-15-13(10-18)4-5-16-19(15,2)9-6-14-11-20(14,16)3/h4,14-17,22H,5-12H2,1-3H3/t14-,15+,16+,17+,18+,19+,20+/m0/s1 366.16 BXGC0016276 n.a C32H50O7 ZHTIIDCBCDNQFM-NRQJDKTFSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@@H]1C[C@H](O[C@H]1O)[C@@H](C(O)(C)C)O)(C)CCC(=O)C2(C)C InChI=1S/C32H50O7/c1-17(33)38-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(39-27(18)36)26(35)29(4,5)37/h10,18-20,22-23,25-27,35-37H,9,11-16H2,1-8H3/t18-,19-,20-,22+,23-,25+,26-,27+,30-,31+,32-/m0/s1 546.36 BXGC0016277 n.a C62H94O22 AGOSNPVTDFUKSI-WUTQGBJGSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]3(O)CC[C@@]2 InChI=1S/C62H94O22/c1-31-52(65)41(70-9)26-48(74-31)82-54-34(4)77-50(28-43(54)72-11)84-56-35(5)78-51(29-44(56)73-12)83-55-33(3)76-49(27-42(55)71-10)81-53-32(2)75-47(25-40(53)64)79-39-19-20-58(7)38(24-39)18-21-61(68)45(58)30-46(80-57(66)37-16-14-13-15-17-37 1190.62 BXGC0016278 n.a C20H18N4O3 YRDOREWIUUVFFE-HNNXBMFYSA-N COC(=O)c1ccccc1n1c(nc2c(c1=O)cccc2)[C@@H]1CCC(=N)N1 InChI=1S/C20H18N4O3/c1-27-20(26)13-7-3-5-9-16(13)24-18(15-10-11-17(21)22-15)23-14-8-4-2-6-12(14)19(24)25/h2-9,15H,10-11H2,1H3,(H2,21,22)/t15-/m0/s1 362.14 BXGC0016279 (+)-tau-Muurolol C15H26O LHYHMMRYTDARSZ-KBUPBQIOSA-N CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CC[C@@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1 (1R,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 51394521 BXGC0016280 n.a C27H49N7O17 HQXKELRFXWJXNP-ZFIKGNFMSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H]([C@@H]([C@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)NC InChI=1S/C27H49N7O17/c1-6-27(45,5-37)21(24(46-6)50-20-10(34-26(30)31)13(39)9(33-25(28)29)14(40)17(20)43)51-22-11(32-2)15(41)19(8(4-36)48-22)49-23-18(44)16(42)12(38)7(3-35)47-23/h5-24,32,35-36,38-45H,3-4H2,1-2H3,(H4,28,29,33)(H4,30,31,34)/t6-,7+,8-,9-,10+, 743.32 BXGC0016281 Eudesobovatol A C33H44O4 JKKWXFYURXPBFN-CLRSYFRZSA-N C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)O InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1 2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenol 504.32 442837 BXGC0016282 Sisalagenone C27H40O4 GQJDMLOYAFRRDZ-UHFFFAOYSA-N CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1CC2=O)(C)CCC(=O)C3)C InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-22,24H,5-14H2,1-4H3 428.29 5321340 BXGC0016283 n.a C40H42O18 OVDSSAYYLGUVSO-UDILDNGLSA-N OC[C@@H]1O[C@H](Oc2c(O)cc(cc2O)[C@H]2[C@@H](Oc3c2c(/C=C/c2ccc(cc2)O)cc(c3O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C40H42O18/c41-14-25-29(48)31(50)33(52)39(54-25)57-36-22(45)12-19(13-23(36)46)28-27-18(4-1-16-2-7-20(43)8-3-16)11-24(47)37(38(27)56-35(28)17-5-9-21(44)10-6-17)58-40-34(53)32(51)30(49)26(15-42)55-40/h1-13,25-26,28-35,39-53H,14-15H2/b4-1+/t25-,26-,2 810.24 BXGC0016284 n.a C35H52O14 VLJUNXZPROHBEG-GATBSYMISA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CCOC1=O)C)C=O)O)O InChI=1S/C35H52O14/c1-16-28(24(38)26(40)31(43)46-16)49-32-27(41)25(39)29(23(14-36)48-32)47-18-5-10-34(15-37)17(13-18)3-4-22-21(34)6-9-33(2)20(7-11-35(22,33)44)19-8-12-45-30(19)42/h8,15-18,20-29,31-32,36,38-41,43-44H,3-7,9-14H2,1-2H3/t16-,17+,18+,20-,21+,2 696.34 BXGC0016285 Dysolenticin B C30H42O3 RPPAVMFODBKIDO-HALKBXBMSA-N CC(=C[C@H]1OC(=O)C(=C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C30H42O3/c1-18(2)16-19-17-20(26(32)33-19)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,16-17,19,21-22,24H,9-15H2,1-7H3/t19-,21+,22+,24+,28-,29+,30-/m1/s1 (2R)-2-(2-methylprop-1-enyl)-4-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 450.31 56601655 CHEMBL1835380 BXGC0016286 n.a C14H16O3 ZPAJAUMVWJORSS-STQMWFEESA-N CO[C@H]1C[C@H](C=Cc2ccccc2)OC(=O)C1 InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,12-13H,9-10H2,1H3/t12-,13-/m0/s1 232.11 BXGC0016287 sinpeinine A C27H43NO2 MWBJDDYEYGDWCZ-DZBYKOEHSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@H](C)CC[C@H]2C1C)C InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16?,17+,18-,19-,20-,21+,22-,23+,24-,25+,27-/m1/s1 413.33 101687687 BXGC0016288 solasodine C27H43NO2 KWVISVAMQJWJSZ-SNCAVQOYSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1C([C@@H]2C)[C@@]2([C@@H](C1)C1CC=C3[C@](C1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20?,21?,22+,23+,24?,25+,26+,27-/m1/s1 413.33 6710642 BXGC0016289 Iristectorigenin A C17H14O7 CCRPIWFQMLICCY-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)OC InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one 330.07 5491637 BXGC0016290 n.a C31H48O5 YKTARPGVJCHEQJ-YMDJUAKCSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CCC1=C2C(=O)O[C@H]1C)C)OC(=O)C[C@@H](O)C)C)C InChI=1S/C31H48O5/c1-8-28(4)13-9-14-29(5)21(28)12-15-30(6)22-11-10-20-19(3)35-27(34)26(20)31(22,7)24(17-23(29)30)36-25(33)16-18(2)32/h18-19,21-24,32H,8-17H2,1-7H3/t18-,19-,21-,22-,23+,24-,28-,29-,30-,31+/m0/s1 500.35 BXGC0016291 Suksdorfin C21H24O7 KLUTZDJBVDPOFE-WOJBJXKFSA-N CC(CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)C InChI=1S/C21H24O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1 [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate 388.15 72414 CHEMBL68956 BXGC0016292 n.a C23H28O9 UBKIBKNWRDSTBV-AHRNSYHRSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](OC(=O)C)/C(=C\CCC(=C)[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C(=O)OC)/C InChI=1S/C23H28O9/c1-7-11(2)21(26)32-20-16-13(4)22(27)31-19(16)17(25)12(3)9-8-10-15(23(28)29-6)18(20)30-14(5)24/h7,10,16-20,25H,3-4,8-9H2,1-2,5-6H3/b11-7-,15-10+/t16-,17-,18-,19-,20-/m0/s1 448.17 BXGC0016293 Dysolenticin G C24H36O2 ZGWAMLWWZPWUEI-DYIMBGGFSA-N CC(=O)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h7,16-17,19H,8-14H2,1-6H3/t16-,17-,19-,22+,23-,24+/m0/s1 (5R,9R,10R,13S,14S,17R)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 356.27 51042542 CHEMBL1835385 BXGC0016294 Piperkadsin C C20H20O5 NOXNHMNKQIHADP-PWIZWCRZSA-N C=CCC1=CC2=C([C@H](C1=O)[C@]2(C)[C@@H](c1ccc2c(c1)OCO2)O)OC InChI=1S/C20H20O5/c1-4-5-11-8-13-18(23-3)16(17(11)21)20(13,2)19(22)12-6-7-14-15(9-12)25-10-24-14/h4,6-9,16,19,22H,1,5,10H2,2-3H3/t16-,19+,20+/m0/s1 (1R,6S)-6-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-7-methoxy-6-methyl-3-prop-2-enylbicyclo[3.1.1]hepta-3,5(7)-dien-2-one 340.13 46228396 CHEMBL604682 BXGC0016295 deacetyleupaserrin C20H26O6 JZJVLLYTTWUPBF-CKHXMIEZSA-N C/C=C(\C(=O)O[C@@H]1C/C(=C/[C@@H](O)C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)/CO InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-17-9-12(3)7-15(22)6-11(2)8-16-18(17)13(4)19(23)25-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-8+,12-7+,14-5-/t15-,16+,17+,18-/m0/s1 [(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate 362.17 44582751 CHEMBL521162 BXGC0016296 [(4R)-4-Isopropenyl-1-cyclohexenyl]methyl beta-D-glucopyranoside C16H26O6 YUTAFQVKXLDYFG-RCZWDNKTSA-N OC[C@H]1O[C@@H](OCC2=CC[C@@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12+,13+,14-,15+,16+/m0/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol 314.17 102508931 BXGC0016297 Bitalosidin C15H10O8 MRXFJHKMONZNHG-UHFFFAOYSA-N Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(c(c2O)O)O InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)9-4-8(18)10-11(19)12(20)13(21)14(22)15(10)23-9/h1-4,16-17,19-22H 2-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydroxychromen-4-one 318.04 14515885 BXGC0016298 (-)-phanostenine C19H19NO4 JCAGCHGPDTYNCD-CYBMUJFWSA-N COc1cc2C[C@H]3N(C)CCc4c3c(c2cc1O)c1OCOc1c4 InChI=1S/C19H19NO4/c1-20-4-3-10-6-16-19(24-9-23-16)18-12-8-14(21)15(22-2)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m1/s1 325.13 12305138 CHEMBL515639 BXGC0016299 Kaempferol 3-(2-rhamnopyranosylrhamnopyranoside) C27H30O14 IJXRVZWYGGTCEE-JRSUMJOSSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C27H30O14/c1-9-17(31)20(34)22(36)26(37-9)41-25-21(35)18(32)10(2)38-27(25)40-24-19(33)16-14(30)7-13(29)8-15(16)39-23(24)11-3-5-12(28)6-4-11/h3-10,17-18,20-22,25-32,34-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,25+,26-,27-/m0/s1 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 10721917 BXGC0016300 Asparacoside C49H80O21 GLLQBFOUGGRCKY-YDJQLIBBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@]4(O3)CC[C@@H](CO4)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H80O21/c1-20-7-12-49(64-16-20)21(2)32-29(70-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)65-46-42(69-45-39(59)36(56)35(55)30(15-50)66-45)40(60)41(68-44-38(58)34(54)28(52)18-62-44)31(67-46)19-63-43-37(57)33(53)27(51)17-61-43/h20- 1004.52 21575006 CHEMBL509187 BXGC0016301 Caryophyllenol II C15H24O DWUYGFWOANEJRE-PUHLDHRLSA-N C=C1CC[C@@H](O)/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14-/m1/s1 (1R,3Z,5R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-ol 220.18 6510283 BXGC0016302 (1As,1Bs,3S,5As,6As)-3-(1-Hydroxy-1-Methyl-Ethyl)-1A,5A-Dimethyl-Octahydro-Cyclopropa[A]Inden-4-One C15H24O2 ZUTBZJSJTAUXPB-SLFYDOTPSA-N O=C1C[C@]2(C)C[C@H]3[C@@]([C@H]2C[C@H]1C(O)(C)C)(C3)C InChI=1S/C15H24O2/c1-13(2,17)10-5-12-14(3,8-11(10)16)6-9-7-15(9,12)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10-,12+,14+,15+/m1/s1 (1aS,1bS,3S,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-1b,2,3,5,6,6a-hexahydro-1H-cyclopropa[a]inden-4-one 236.18 57398335 CHEMBL1956945 BXGC0016303 mudanoside B C18H24O14 XCJSGXFVYBFHAN-MMMFZHIVSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H24O14/c19-4-18(28)5-30-17(14(18)25)29-3-9-11(22)12(23)13(24)16(32-9)31-8-2-6(15(26)27)1-7(20)10(8)21/h1-2,9,11-14,16-17,19-25,28H,3-5H2,(H,26,27)/t9-,11-,12+,13-,14+,16-,17-,18-/m1/s1 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid 464.12 21604164 BXGC0016304 n.a C27H34O10 SAOLXGKDXTUSRH-CKUXUBMQSA-N COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3C1=CC(=O)O[C@H]1O)C)(C)C InChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,19-21,31H,7-8,10-11H2,1-6H3/t13-,14+,16-,19+,20-,21-,24+,25-,26+,27-/m1/s1 518.22 BXGC0016305 oryzalide B C19H28O4 QINXJSIKYUBGSE-INBXGFILSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)[C@H](O)OC(=O)C1(C)C InChI=1S/C19H28O4/c1-10-11-5-6-13-18(4)12(7-8-19(13,9-11)14(10)20)17(2,3)15(21)23-16(18)22/h11-14,16,20,22H,1,5-9H2,2-4H3/t11-,12-,13+,14+,16-,18-,19-/m1/s1 320.2 101602034 BXGC0016306 callysponginol sulfonic acid A C24H42O6S YDLFOQAKBQDMDP-XBKFQHLESA-N CCCCCC/C=C\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)O InChI=1S/C24H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29)/b8-7-/t23-/m1/s1 (Z,2R)-2-sulfooxytetracos-17-en-3-ynoic acid 458.27 11123673 CHEMBL1207978 BXGC0016307 n.a C56H92O25 UOFHLCPZXZURFL-RJBDEUDKSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]( InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)2 1164.59 BXGC0016308 5-METHOXYCOUMARIN C10H8O3 XYFXTIBDEAZMAH-UHFFFAOYSA-N COc1cccc2c1ccc(=O)o2 InChI=1S/C10H8O3/c1-12-8-3-2-4-9-7(8)5-6-10(11)13-9/h2-6H,1H3 5-methoxychromen-2-one 176.05 10899191 CHEMBL502746 BXGC0016309 2-(3-Isopropyl-4-methyl-pent-3-en-1-ynyl)-2-methyl-cyclobutanone C14H20O RLMQWGSUQMGDGC-UHFFFAOYSA-N CC(C(=C(C)C)C#CC1(C)CCC1=O)C InChI=1S/C14H20O/c1-10(2)12(11(3)4)6-8-14(5)9-7-13(14)15/h10H,7,9H2,1-5H3 2-methyl-2-(4-methyl-3-propan-2-ylpent-3-en-1-ynyl)cyclobutan-1-one 204.15 590280 BXGC0016310 Isocytisoside 7-O-glucoside C28H32O15 QRQNIQMEGHMTGW-MNMACOOLSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O InChI=1S/C28H32O15/c1-39-11-4-2-10(3-5-11)13-6-12(31)18-14(40-13)7-15(42-28-26(38)24(36)21(33)17(9-30)43-28)19(22(18)34)27-25(37)23(35)20(32)16(8-29)41-27/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16?,17?,20-,21-,23+,24+,25?,26?,27+,28-/m1/s1 5-hydroxy-2-(4-methoxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 608.17 44257882 BXGC0016311 n.a C31H52O4 LCXMNWRVOPYUAP-VMKFJFSKSA-N COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@](C/C=C/C(O)(C)C)(O)C)C)C(=C)C InChI=1S/C31H52O4/c1-21(2)22-13-20-30(7)25(28(22,5)18-15-26(32)35-9)12-11-23-24(14-19-29(23,30)6)31(8,34)17-10-16-27(3,4)33/h10,16,22-25,33-34H,1,11-15,17-20H2,2-9H3/b16-10+/t22-,23+,24-,25+,28-,29+,30+,31-/m0/s1 488.39 44575599 CHEMBL477755 BXGC0016312 Unknown Ligand C27H46O HVYWMOMLDIMFJA-IAFPNTDASA-N CC(CCC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22-,23-,24-,25-,26+,27-/m1/s1 (3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 386.35 7055705 BXGC0016313 Rubianoside III C36H60O9 ZFYXYRJUFCLSEA-NNZSUCFSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@H]2C3=CC[C@]3([C@@]2(C)CC[C@@]2([C@@H]3[C@H](O)C[C@H]2C(C)C)CO)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O9/c1-18(2)20-14-22(40)30-35(7)11-8-19-26(34(35,6)12-13-36(20,30)17-38)21(39)15-24-32(3,4)25(9-10-33(19,24)5)45-31-29(43)28(42)27(41)23(16-37)44-31/h8,18,20-31,37-43H,9-17H2,1-7H3/t20-,21-,22+,23+,24-,25-,26-,27+,28-,29+,30+,31-,33+,34-,35+ (2R,3R,4S,5S,6R)-2-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 636.42 101243335 BXGC0016314 Dictamnoside D C21H38O10 WYZMMUAUJZZQCB-QGLHYGDASA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2[C@@](C)(O)CC[C@@H]3O)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20+,21+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2R,4aS,5S,8S,8aR)-5,8-dihydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 450.25 20055915 BXGC0016315 (3R)-2',3',7-trihydroxy-4'-methoxyisoflavan C16H16O5 OPRVJOGZFPVPRP-JTQLQIEISA-N COc1ccc(c(c1O)O)[C@@H]1COc2c(C1)ccc(c2)O InChI=1S/C16H16O5/c1-20-13-5-4-12(15(18)16(13)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-5,7,10,17-19H,6,8H2,1H3/t10-/m0/s1 3-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,2-diol 288.1 15939757 CHEMBL592625 BXGC0016316 Bis(Gorgiacerol)Amine C42H47NO12 JNHYDXTWWOIVKJ-XSDNBSJSSA-N COC(=O)c1cc2oc1C[C@H](C(=C)C)[C@@H](O)[C@H](C1=C[C@H]([C@H]2C(=C)C)OC1=O)N[C@@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C InChI=1S/C42H47NO12/c1-17(2)21-11-27-23(39(46)50-9)13-29(52-27)33(19(5)6)31-15-25(41(48)54-31)35(37(21)44)43-36-26-16-32(55-42(26)49)34(20(7)8)30-14-24(40(47)51-10)28(53-30)12-22(18(3)4)38(36)45/h13-16,21-22,31-38,43-45H,1,3,5,7,11-12H2,2,4,6,8-10H3/t21-, 757.31 15720534 CHEMBL538175 BXGC0016317 n.a C21H36O8 KQYUGTYAOSWTGY-VAKMVNQMSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@@H]2C(=C)CC[C@@H]3O)C)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,16+,17-,18-,19+,21-/m1/s1 416.24 BXGC0016318 Platycoside C C54H86O25 PEFMJTAKJMUYNX-DBOKPBHPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H] InChI=1S/C54H86O25/c1-22-40(76-44-37(67)33(63)27(60)18-71-44)41(74-23(2)58)39(69)46(73-22)77-42-34(64)28(61)19-72-47(42)79-48(70)54-13-12-49(3,4)14-25(54)24-8-9-30-50(5)15-26(59)43(78-45-38(68)36(66)35(65)29(17-55)75-45)53(20-56,21-57)31(50)10-11-51(30,6) [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethy 1134.55 101937509 BXGC0016319 n.a C22H24O5 RDSJBMMQOCZNLR-GOSISDBHSA-N COc1cc2OC[C@@H](C(=O)c2cc1CC=C(C)C)c1ccc(cc1O)OC InChI=1S/C22H24O5/c1-13(2)5-6-14-9-17-21(11-20(14)26-4)27-12-18(22(17)24)16-8-7-15(25-3)10-19(16)23/h5,7-11,18,23H,6,12H2,1-4H3/t18-/m1/s1 368.16 BXGC0016320 Deacetylconfertiflorin C15H20O4 XLRYOOUAAMONBB-RUGIBXIASA-N O[C@H]1C[C@H](C)[C@H]2[C@@]([C@H]3[C@@H]1C(=C)C(=O)O3)(C)C(=O)CC2 InChI=1S/C15H20O4/c1-7-6-10(16)12-8(2)14(18)19-13(12)15(3)9(7)4-5-11(15)17/h7,9-10,12-13,16H,2,4-6H2,1,3H3/t7-,9-,10-,12+,13+,15-/m0/s1 (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione 264.14 15599881 CHEMBL248764 BXGC0016321 4-((1E)-3-Hydroxy-1-propenyl)-2-(3-methyl-2-butenyl)phenol C14H18O2 UJHVAGVJXNRBBS-ONEGZZNKSA-N OC/C=C/c1ccc(c(c1)CC=C(C)C)O InChI=1S/C14H18O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h3-6,8,10,15-16H,7,9H2,1-2H3/b4-3+ 4-[(E)-3-hydroxyprop-1-enyl]-2-(3-methylbut-2-enyl)phenol 218.13 6440309 CHEMBL252311 BXGC0016322 (1S,4beta)-1,7,7-Trimethylbicyclo[2.2.1]heptane-2alpha,3alpha-diol C10H18O2 AYEOSGBMQHXVER-OKJYPTKPSA-N O[C@H]1[C@@H](O)[C@@]2(C([C@H]1CC2)(C)C)C InChI=1S/C10H18O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10+/m0/s1 (1R,2R,3S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol 170.13 21626089 BXGC0016323 n.a C19H24O6 OFFWLZVJUHOBDO-YGPPWILHSA-N O=C1C[C@@H](C/C=C/2\C(=O)O[C@@H](C[C@]3(O[C@@H](C1)C(=O)C3)C)[C@@H]2O)C(=C)C InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5-/t11-,15+,16+,17-,19+/m1/s1 348.16 BXGC0016324 (2R,2'R)-2alpha-(3,4,5-Trihydroxyphenyl)-2'alpha-(3,4-dihydroxyphenyl)-3alpha-(galloyloxy)-4beta,8'-bichroman-3'beta,5,5',7,7'-pentol C37H30O17 ASOODBVVZLZXTM-MHHZBQAMSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C37H30O17/c38-15-8-20(42)28-27(9-15)52-34(13-4-22(44)31(49)23(45)5-13)36(54-37(51)14-6-24(46)32(50)25(47)7-14)30(28)29-21(43)11-18(40)16-10-26(48)33(53-35(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,26,30,33-34,36,38-50H,10H2/t26-,30+,33+,34+,36+/m0/s1 [(2R,3R,4R)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 746.15 13831071 BXGC0016325 Lespeflorin G5 C26H30O4 XQHLJEHHIHCILO-LVXARBLLSA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1cc(c(c2CC=C(C)C)O)C)C InChI=1S/C26H30O4/c1-14(2)6-8-17-22(27)11-10-19-24(17)29-13-21-20-12-16(5)23(28)18(9-7-15(3)4)25(20)30-26(19)21/h6-7,10-12,21,26-28H,8-9,13H2,1-5H3/t21-,26-/m0/s1 (6aR,11aR)-8-methyl-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 406.21 25227611 CHEMBL563349 BXGC0016326 astragaloside III C41H68O14 FVFSMBDVZVUETN-BQAOMNQWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25- 784.46 441905 BXGC0016327 n.a C28H37NO12 OHUCUHDXLDDNMK-YQWNMZROSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@@H]1Cc2c(CN1C(=O)C)ccc(c2O)OC)C(=O)OC)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H37NO12/c1-5-16-18(9-15-8-17-14(10-29(15)13(2)31)6-7-20(37-3)22(17)32)19(26(36)38-4)12-39-27(16)41-28-25(35)24(34)23(33)21(11-30)40-28/h5-7,12,15-16,18,21,23-25,27-28,30,32-35H,1,8-11H2,2-4H3/t15-,16+,18-,21-,23-,24+,25-,27-,28+/m0/s1 579.23 BXGC0016328 n.a C18H23NO3 IWHSXINBLNSAAY-KURKYZTESA-N CO[C@@H]1C[C@]23N(CCC2=C[C@H]1O)CCc1c3cc(OC)cc1 InChI=1S/C18H23NO3/c1-21-14-4-3-12-5-7-19-8-6-13-9-16(20)17(22-2)11-18(13,19)15(12)10-14/h3-4,9-10,16-17,20H,5-8,11H2,1-2H3/t16-,17-,18+/m1/s1 301.17 BXGC0016329 n.a C10H12O7 PDEQYQCQYAQJPN-LURJTMIESA-N OC[C@@H](COC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2/t6-/m0/s1 [(2S)-2,3-dihydroxypropyl] 3,4,5-trihydroxybenzoate 244.06 BXGC0016330 caseamembrin O C31H44O10 MXZZEEMZKQYYNV-PCCLTOHNSA-N C=CC(=C)CC[C@@]1(C)[C@@H](C)[C@@H](OC(=O)C)[C@H]([C@]23[C@@H]1C[C@H](OC(=O)CC(C)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O InChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10,14,16,18,22,24,26-29,36H,1,4,11-13,15H2,2-3,5-9H3/t18-,22+,24+,26+,27+,28+,29-,30-,31-/m0/s1 [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate 576.29 6326337 CHEMBL464951 BXGC0016331 New triterpennoid glycoside C65H106O32 QXOPCHBTKAUURV-GVVMTSDMSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C InChI=1S/C65H106O32/c1-25-36(71)43(78)52(96-54-45(80)37(72)28(70)22-86-54)58(88-25)95-51-40(75)30(20-67)90-57(49(51)84)94-50-31(21-68)91-55(48(83)44(50)79)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6) [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan 1398.67 11968513 BXGC0016332 Zingiberone C15H24O JMKIZKOSXIDGGX-UHFFFAOYSA-N CC(=CC(=O)CC(C1CCC(=CC1)C)C)C InChI=1S/C15H24O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,13-14H,6-8,10H2,1-4H3 2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one 220.18 5315437 BXGC0016333 artesunic acid C19H28O8 FIHJKUPKCHIPAT-HXMLZIBGSA-N OC(=O)CCC(=O)O[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18+,19-/m1/s1 384.18 156252 CHEMBL3039774 BXGC0016334 Halocynthiaxanthin C40H54O4 CNOIXMULOQWVGR-ABUIXNMTSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1 (3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one 598.4 11966451 CHEMBL450953 BXGC0016335 Licoagroside E C22H24O10 XGOMWYMWTMHUAG-VYXKXMGRSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OCC2(C3Oc3c2ccc(c3)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O10/c1-28-10-3-5-13-15(6-10)31-20-12-4-2-11(7-14(12)29-9-22(13,20)27)30-21-19(26)18(25)17(24)16(8-23)32-21/h2-7,16-21,23-27H,8-9H2,1H3/t16-,17-,18+,19-,20?,21-,22?/m1/s1 (2S,3R,4S,5S,6R)-2-[(6a-hydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 448.14 11972397 BXGC0016336 n.a C32H47NO8 IYZYKWQSJTULSG-WYGFDJJLSA-N C/C=C(\C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@H]([C@H]3[C@H]1[C@](C)(O)[C@H]1N(C3)C[C@H](CC1)C)C[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@]2(C(=O)O1)O)/C InChI=1S/C32H47NO8/c1-6-17(3)26(35)40-24-23-18(15-33-14-16(2)7-10-22(33)29(23,5)37)19-13-31-21(32(19,39)25(24)34)9-8-20-28(31,4)11-12-30(20,38)27(36)41-31/h6,16,18-25,34,37-39H,7-15H2,1-5H3/b17-6-/t16-,18-,19-,20-,21+,22-,23+,24+,25-,28-,29+,30-,31+,32-/m 573.33 BXGC0016337 Oxachamigrene C15H24BrClO LBKDDPGYNQZCID-OBRUSBNWSA-N Br[C@@H]1C[C@@]2(CC[C@@]1(C)Cl)[C@@]1(C)CC[C@@H](C2(C)C)O1 InChI=1S/C15H24BrClO/c1-12(2)11-5-6-14(4,18-11)15(12)8-7-13(3,17)10(16)9-15/h10-11H,5-9H2,1-4H3/t10-,11+,13-,14-,15-/m1/s1 (1S,1'R,2'R,3R,4R)-2'-bromo-1'-chloro-1',2,2,4-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-3,4'-cyclohexane] 334.07 636649 BXGC0016338 garcicowin A C36H54O3 VQYDFTBIHSSFEQ-RPVCVHJASA-N C/C(=C\C[C@H]1CC(C)(C)OC2=CC(=O)[C@@]3(C(=O)[C@]12CC[C@]3(C)CCC=C(C)C)CC=C(C)C)/CCC=C(C)C InChI=1S/C36H54O3/c1-25(2)13-11-15-28(7)16-17-29-24-33(8,9)39-31-23-30(37)36(20-18-27(5)6)32(38)35(29,31)22-21-34(36,10)19-12-14-26(3)4/h13-14,16,18,23,29H,11-12,15,17,19-22,24H2,1-10H3/b28-16+/t29-,34-,35+,36+/m0/s1 534.41 46184316 CHEMBL1084915 BXGC0016339 baptifoline C15H20N2O2 AOOCSKCGZYCEJX-KZVDOYCCSA-N O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11+,12-,14+/m0/s1 260.15 442943 BXGC0016340 Saikogenin H C30H48O4 OPSZVQDEAMFHOU-GOWYVUGUSA-N OC[C@@]12CCC(C[C@H]2C2=CC=C3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)(C)C InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,20-21,23-24,31-34H,9-18H2,1-6H3/t20-,21+,23-,24-,26-,27-,28+,29+,30+/m0/s1 (3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,8-diol 472.36 9934518 BXGC0016341 phorone C9H14O MTZWHHIREPJPTG-UHFFFAOYSA-N O=C(C=C(C)C)C=C(C)C InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3 2,6-dimethylhepta-2,5-dien-4-one 138.1 10438 CHEMBL2766015 BXGC0016342 n.a C22H30O7 GFWUCUVAEYBQOX-ACUDDUCFSA-N OO[C@@H]1CC[C@]2(C)O[C@H]2C[C@H]2[C@H]([C@H](/C(=C/CCC1=C)/C)OC(=O)C)OC(=O)C2=C InChI=1S/C22H30O7/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(24)27-20)11-18-22(5,28-18)10-9-17(12)29-25/h8,16-20,25H,1,3,6-7,9-11H2,2,4-5H3/b13-8+/t16-,17-,18+,19+,20-,22+/m1/s1 406.2 BXGC0016343 Thalicthuberine C21H25NO4 APPBPYQMDXDRJX-UHFFFAOYSA-N COc1cc(CCN(C)C)c2c(c1OC)c1cc3OCOc3cc1CC2 InChI=1S/C21H25NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h9-11H,5-8,12H2,1-4H3 2-(1,2-dimethoxy-5,6-dihydronaphtho[2,1-f][1,3]benzodioxol-4-yl)-N,N-dimethylethanamine 355.18 5321909 BXGC0016344 n.a C30H51NO8S VCYYOBJSLQXFGK-ZRXMCPSASA-M O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2[C@@H](/C=C/[C@H]([C@H](C(=NCCS(=O)(=O)O)[O-])C)C)C)C)C InChI=1S/C30H51NO8S/c1-17(19(3)27(35)31-12-13-40(37,38)39)6-7-18(2)23-15-24(33)26-21-14-25(34)30(36)16-20(32)8-11-29(30,5)22(21)9-10-28(23,26)4/h6-7,17-26,32-34,36H,8-16H2,1-5H3,(H,31,35)(H,37,38,39)/p-1/b7-6+/t17-,18-,19-,20+,21-,22+,23-,24+,25-,26-,28-, 584.33 BXGC0016345 n.a C45H48N2O17 VPHAQFZCRNMBDW-UUJOAVNFSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]34[C@@]([C@@H]1OC(=O)C)(COC(=O)C)[C@@H](OC(=O)c1cccnc1)[C@H]([C@@H]([C@]4(C)O)OC(=O)[C@H]([C@@H](c1c(C(=O)OC[C@]2(C)O3)cccn1)C)C)O InChI=1S/C45H48N2O17/c1-22-23(2)38(52)62-35-32(51)36(63-40(54)28-15-11-17-46-19-28)44(21-57-24(3)48)37(60-26(5)50)33(59-25(4)49)30-34(61-39(53)27-13-9-8-10-14-27)45(44,43(35,7)56)64-42(30,6)20-58-41(55)29-16-12-18-47-31(22)29/h8-19,22-23,30,32-37,51,56H,2 888.3 BXGC0016346 OBLONGANOSIDE K C41H66O13 SLQHZBXUSQZYTB-UFKAPOGOSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3[C@@H](C(CC2)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbo 766.45 76311972 CHEMBL2253399 BXGC0016347 n.a C22H30O5 LSUXOKVMORWDLT-UHFFFAOYSA-N CC(=O)OC1C2CCC3C1(C(O)CC1C3(C)CCC(=O)C1(C)C)C(=O)C2=C InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3 374.21 14193398 BXGC0016348 n.a C19H32O7 NSDJVCFZKFOLGV-WWQUKUJDSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](C)[C@H](C(C2)(C)C)/C=C\C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,12-18,20,22-24H,7-9H2,1-4H3/b6-5-/t10-,12+,13+,14+,15+,16-,17+,18+/m0/s1 (Z)-4-[(1S,4R,6S)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one 372.21 71654867 CHEMBL2392478 BXGC0016349 Petasalbin methyl ether C16H24O2 JRLLKNNCOWNIBL-UAXWRAGISA-N CO[C@@H]1c2c(C)coc2C[C@@H]2[C@@]1(C)[C@@H](C)CCC2 InChI=1S/C16H24O2/c1-10-9-18-13-8-12-7-5-6-11(2)16(12,3)15(17-4)14(10)13/h9,11-12,15H,5-8H2,1-4H3/t11-,12+,15+,16+/m0/s1 (4S,4aR,5S,8aR)-4-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran 248.18 5320501 BXGC0016350 n.a C20H22O6 MATGKVZWFZHCLI-HUUCEWRRSA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@H]1Cc1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15-/m1/s1 (3R,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 358.14 36688829 BXGC0016351 Rocaglamide C29H31NO7 DAPAQENNNINUPW-YVOYMEIZSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@H]([C@@H]1c1ccccc1)C(=O)N(C)C)O)c(OC)cc(c3)OC InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26+,28-,29-/m0/s1 (1R,2S,3R,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide 505.21 11562474 BXGC0016352 1beta-[2-O-(3-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyl)-4-O-acetyl-alpha-L-arabinopyranosyloxy]spirosta-5,25(27)-dien-3beta-ol C46H70O18 FOJJQYKXSZXXDL-UUHCRPJRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)OC(=O)C)O[C@@H]3C[C@H](O)CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]3([C@H]5C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CCC(=C)CO3)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H70O18/c1-19-9-12-46(57-17-19)20(2)32-28(64-46)15-27-25-8-7-23-13-24(49)14-31(45(23,6)26(25)10-11-44(27,32)5)61-43-40(35(52)30(18-56-43)59-22(4)48)63-42-38(55)39(33(50)21(3)58-42)62-41-37(54)36(53)34(51)29(16-47)60-41/h7,20-21,24-43,47,49-55H, 910.46 101937241 BXGC0016353 Luteolin 7-O-beta-D-diglucuronide C27H26O18 PBBVWJQPAZYQDB-DBFWEQBMSA-N OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 638.11 5282153 BXGC0016354 n.a C10H8N2O3 MAPBAOFPTURBNK-JTQLQIEISA-N N#CC[C@@]1(O)C(=Nc2c1c(O)ccc2)O InChI=1S/C10H8N2O3/c11-5-4-10(15)8-6(12-9(10)14)2-1-3-7(8)13/h1-3,13,15H,4H2,(H,12,14)/t10-/m0/s1 2-[(3S)-3,4-dihydroxy-2-oxo-1H-indol-3-yl]acetonitrile 204.05 60156057 CHEMBL2063285 BXGC0016355 d-Cytidintriphosphat C9H16N3O14P3 PCDQPRRSZKQHHS-GVYWOMJSSA-N O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@@H]([C@H]1O)n1ccc(=N)nc1O InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m1/s1 [[(2R,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate 482.98 12358859 BXGC0016356 dihydroxydianthrone C30H18O10 JPMRHWLJLNKRTJ-SZPZYZBQSA-N Oc1cccc2c1C(=O)c1c([C@H]2[C@@H]2c3cccc(c3C(=O)c3c2cc(cc3O)C(=O)O)O)cc(cc1O)C(=O)O InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22+ (9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid 538.09 10459879 BXGC0016357 Isoscoparin L C20H30O4 UWJKFPFMTSZKRY-ANQHUWQMSA-N O[C@H]1C[C@H]2[C@]3(C)CCCC([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C InChI=1S/C20H30O4/c1-10-15-11(21)8-13-19(4)7-5-6-18(2,3)12(19)9-14(22)20(13,16(10)23)17(15)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15+,17+,19+,20-/m0/s1 334.21 25195034 CHEMBL560643 BXGC0016358 Triptexanthoside A C19H18O11 DVSQCSWGWGGAPQ-GPRNFGOXSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc3c2c(=O)c2c(o3)cc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(29-11)30-18-7(22)1-2-9-13(18)15(25)12-8(23)3-6(21)4-10(12)28-9/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19+/m1/s1 2,6,8-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 422.08 5321889 BXGC0016359 methyl 2-(2-nitrophenyl)acetate C9H9NO4 SWMFAAPTSMVULA-UHFFFAOYSA-N COC(=O)Cc1ccccc1N(=O)=O InChI=1S/C9H9NO4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3 methyl 2-(2-nitrophenyl)acetate 195.05 520464 BXGC0016360 geranyl formate C11H18O2 FQMZVFJYMPNUCT-YRNVUSSQSA-N O=COC/C=C(/CCC=C(C)C)\C InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+ [(2E)-3,7-dimethylocta-2,6-dienyl] formate 182.13 5282109 CHEMBL3182514 BXGC0016361 Oleanolic C41H66O12 GXWUEMSASMVWKO-GNLHUFSQSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24-,25?,26-,27+, (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 750.46 6453932 BXGC0016362 n.a C53H86O23 NEKMEPXPGFZYIM-MXXSIUBSSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@H](C5(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](O)[C@@H]([C@H] InChI=1S/C53H86O23/c1-21(2)22-10-15-53(48(68)76-46-39(64)34(59)32(57)26(72-46)20-69-44-41(66)36(61)42(25(19-55)71-44)74-47-40(65)35(60)37(62)43(67)75-47)17-16-51(6)23(30(22)53)8-9-28-50(5)13-12-29(49(3,4)27(50)11-14-52(28,51)7)73-45-38(63)33(58)31(56)24(1 1090.56 BXGC0016363 Ialibinone B C21H28O4 WBAVIIHCFULVRM-AZSXHDHRSA-N CC(=C)[C@H]1CC23[C@H](C1(C)C)C[C@](C3=O)(C(=C(C2=O)C(=O)C(C)C)O)C InChI=1S/C21H28O4/c1-10(2)12-8-21-13(19(12,5)6)9-20(7,18(21)25)16(23)14(17(21)24)15(22)11(3)4/h11-13,23H,1,8-9H2,2-7H3/t12-,13+,20+,21?/m1/s1 344.2 403770 CHEMBL519630 BXGC0016364 (13alpha,28R)-3alpha-(Benzoyloxy)-12beta,28-epoxy-28-methoxyursane C38H56O4 WCYCUUGSIMSHLH-FBJGBLQDSA-N CO[C@@H]1O[C@@H]2C[C@@H]3[C@@]4(C)CC[C@H](C([C@@H]4CC[C@]3([C@]3([C@@H]2[C@H]2[C@]1(CC[C@H]([C@@H]2C)C)CC3)C)C)(C)C)OC(=O)c1ccccc1 InChI=1S/C38H56O4/c1-23-14-19-38-21-20-37(7)31(30(38)24(23)2)26(41-33(38)40-8)22-28-35(5)17-16-29(42-32(39)25-12-10-9-11-13-25)34(3,4)27(35)15-18-36(28,37)6/h9-13,23-24,26-31,33H,14-22H2,1-8H3/t23-,24+,26-,27+,28-,29-,30+,31+,33-,35+,36-,37-,38+/m1/s1 576.42 100973317 BXGC0016365 (S)-3-Methyl-pentanoic acid C6H12O2 IGIDLTISMCAULB-YFKPBYRVSA-N C[C@@H](CC)CC(=O)O InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 (3S)-3-methylpentanoic acid 116.08 642230 BXGC0016366 n.a C25H24O12 KRZBCHWVBQOTNZ-BBLPPJRLSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1 516.13 BXGC0016367 Isocommunic acid C20H30O2 JEGUVXRNDRXUDN-CUDHKJQZSA-N C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,16-17H,1-3,7-13H2,4-5H3,(H,21,22)/t16-,17+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 302.22 11278066 BXGC0016368 n.a C50H80O24 PDWCKNXABYZQOJ-PQTBHURVSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@H]4[C@H]([C@]3(C[C@H]2O)C)CC(=O)[C@]2([C@@H]4C[C@@H]3[C@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@ InChI=1S/C50H80O24/c1-18-7-8-50(66-16-18)19(2)32-27(74-50)10-23-21-6-5-20-9-26(24(54)12-48(20,3)22(21)11-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)25(55)1 1064.5 BXGC0016369 Irisoquin C C26H44O4 SUAQMIMGKZVLBE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h21,28H,3-20H2,1-2H3 2-hydroxy-5-methoxy-3-nonadecylcyclohexa-2,5-diene-1,4-dione 420.32 5318479 BXGC0016370 Eseridine C15H21N3O3 CNBHDDBNEKKMJH-UHFFFAOYSA-N CN=C(Oc1ccc2c(c1)C1(C)CCN(OC1N2C)C)O InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) (2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl) N-methylcarbamate 291.16 520214 BXGC0016371 Helichrysetin C16H14O5 OWGUBYRKZATRIT-QPJJXVBHSA-N COc1cc(O)cc(c1C(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C16H14O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-9,17-18,20H,1H3/b7-4+ (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 286.08 6253344 CHEMBL507998 BXGC0016372 Agarol C15H20O3 VIULXZNWHKRQPB-UHFFFAOYSA-N CC(C1CC(=O)c2c3C1CC(C)C(c3oc2)O)C InChI=1S/C15H20O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10,14,17H,4-5H2,1-3H3 248.14 5316735 BXGC0016373 n.a C41H66O12 PDCALJUWWJEWKR-JOGRUJQXSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(30(46)29(45)24(19-42)51-34)53-33-31(47)28(44)23(43)20-50-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25-,26+,27-, 750.46 BXGC0016374 n.a C20H28O3 GJDMPFGJASWYCV-WSXQUGQNSA-N O[C@H]1CC(C)(C)[C@@H]2[C@@](C1)(C)c1ccc(cc1C(=O)C2)C(O)(C)C InChI=1S/C20H28O3/c1-18(2)10-13(21)11-20(5)15-7-6-12(19(3,4)23)8-14(15)16(22)9-17(18)20/h6-8,13,17,21,23H,9-11H2,1-5H3/t13-,17+,20+/m0/s1 316.2 BXGC0016375 Delphinidin 3-(6''-malonylglucoside) C24H22O15 FNFHDAUGLIPVPU-AEQHLJTPSA-O OC(=O)CC(=O)OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)C(C([C@@H]1O)O)O InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16?,20-,21?,22?,24-/m1/s1 3-[[(3S,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 552.11 44256897 BXGC0016376 7-O-Glucosylvitexin C27H30O15 HHRPSKAYQPDDGQ-WIQAIWCDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(40-15)18-14(41-27-24(38)22(36)20(34)16(8-29)42-27)6-12(32)17-11(31)5-13(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-30,32-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 594.16 101406316 BXGC0016377 4',5,7-trihydroxy-3-methoxyflavone-7-O-beta-D-glucopyranoside C22H22O11 FQKGNOGAGLOTLV-UKWZQOBBSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-21-17(27)15-12(25)6-11(31-22-19(29)18(28)16(26)14(8-23)33-22)7-13(15)32-20(21)9-2-4-10(24)5-3-9/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22-/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 462.12 53317532 CHEMBL1689265 BXGC0016378 Taraxerol C30H50O GGGUGZHBAOMSFJ-ICBLDTAPSA-N O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23-,24+,27+,28+,29+,30-/m1/s1 (3S,4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 426.39 11876269 BXGC0016379 kaempferol-3-O-(3-O-acetyl-alpha-L-rhamnopyranoside) C23H22O11 APRVHMRKRPHQLM-NDUFOHEISA-N CC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C23H22O11/c1-9-17(28)21(32-10(2)24)19(30)23(31-9)34-22-18(29)16-14(27)7-13(26)8-15(16)33-20(22)11-3-5-12(25)6-4-11/h3-9,17,19,21,23,25-28,30H,1-2H3/t9-,17-,19+,21+,23-/m0/s1 [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate 474.12 44559524 CHEMBL470048 BXGC0016380 Aglaxiflorin B C38H44N2O10 ZNVMTRFRMHAFBX-REAKOCMFSA-N COc1cc(OC)c2c(c1)O[C@@]1([C@@H]([C@@]2(O)[C@@H]([C@H]1c1ccccc1)C(=O)N1CCC[C@H]1N=C([C@@](CC)(O)C)O)OC(=O)C)c1ccc(cc1)OC InChI=1S/C38H44N2O10/c1-7-36(3,44)35(43)39-29-14-11-19-40(29)33(42)32-30(23-12-9-8-10-13-23)38(24-15-17-25(46-4)18-16-24)34(49-22(2)41)37(32,45)31-27(48-6)20-26(47-5)21-28(31)50-38/h8-10,12-13,15-18,20-21,29-30,32,34,44-45H,7,11,14,19H2,1-6H3,(H,39,43)/t2 688.3 10652212 CHEMBL500174 BXGC0016381 Hydroxystrobilurin D C26H34O7 RDXUXGNXNWVHNI-OKYDWORPSA-N CO/C=C(\C(=C/C=C/c1ccc(c(c1)OC[C@@H]1OC1(C)C)OCC=C(C)C)\CO)/C(=O)OC InChI=1S/C26H34O7/c1-18(2)12-13-31-22-11-10-19(14-23(22)32-17-24-26(3,4)33-24)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3/b8-7+,20-9-,21-16+/t24-/m0/s1 methyl (2E,3E,5E)-6-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-4-(3-methylbut-2-enoxy)phenyl]-3-(hydroxymethyl)-2-(methoxymethylidene)hexa-3,5-dienoate 458.23 100950786 BXGC0016382 mytiloxanthin C40H54O4 WSLGBPCJDUQFND-BBPSKTQQSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=C\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+, (2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one 598.4 11365423 BXGC0016383 n.a C21H30O10 DTLZVKJKMNBRJD-WHJZDFTQSA-N OC[C@H]1O[C@@H](OC(=O)/C=C(\C=C\[C@]2(O)[C@@]3(C)CO[C@]2(C)CC(=O)C3)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O10/c1-11(4-5-21(28)19(2)7-12(23)8-20(21,3)29-10-19)6-14(24)31-18-17(27)16(26)15(25)13(9-22)30-18/h4-6,13,15-18,22,25-28H,7-10H2,1-3H3/b5-4+,11-6-/t13-,15-,16+,17-,18+,19-,20-,21+/m1/s1 442.18 BXGC0016384 n.a C15H18O2 BWRZDLYJNURUHS-CRWXNKLISA-N C=C1C(=O)O[C@H]2[C@@H]1CC=C([C@H]1[C@@H]2C(=C)CC1)C InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12+,13-,14-/m0/s1 (3aR,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one 230.13 BXGC0016385 Ligudentatin A C15H18O3 QTXBUQHQOMWGJN-SNVBAGLBSA-N COC(=O)c1cc(O)cc2c1C[C@@H](CC2)C(=C)C InChI=1S/C15H18O3/c1-9(2)10-4-5-11-6-12(16)8-14(13(11)7-10)15(17)18-3/h6,8,10,16H,1,4-5,7H2,2-3H3/t10-/m1/s1 methyl (7R)-3-hydroxy-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate 246.13 10490645 BXGC0016386 Strongylosterol C30H50O NLVGXXWYWDSDAW-VHZNKUSHSA-N CCC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)CC InChI=1S/C30H50O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,21-22,24-28,31H,3,7-10,12-19H2,1-2,4-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 52931385 BXGC0016387 n.a C26H26O7 ZCRQCIPMKPVVBF-UHFFFAOYSA-N COc1cc(O)c(cc1c1oc2cc3OC(C)(C)C=Cc3c(c2c(=O)c1CC=C(C)C)O)O InChI=1S/C26H26O7/c1-13(2)6-7-15-24(30)22-21(12-20-14(23(22)29)8-9-26(3,4)33-20)32-25(15)16-10-17(27)18(28)11-19(16)31-5/h6,8-12,27-29H,7H2,1-5H3 450.17 BXGC0016388 Dehydrorabelomycin C19H12O5 PQVIKROZFPIERS-UHFFFAOYSA-N Cc1cc(O)c2c(c1)cc(c1c2C(=O)c2cccc(c2C1=O)O)O InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3 1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione 320.07 443801 BXGC0016389 n.a C27H43NO4 RFENQHCDYDELRG-FSSGBPHASA-N OC[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO4/c1-15-24-22(32-27(15)9-6-16(14-29)13-28-27)11-21-19-5-4-17-10-18(30)7-8-25(17,2)20(19)12-23(31)26(21,24)3/h4,15-16,18-24,28-31H,5-14H2,1-3H3/t15-,16+,18-,19+,20-,21-,22-,23+,24-,25-,26+,27+/m0/s1 445.32 21573757 BXGC0016390 Auroxanthin C40H56O4 YLUSVJDFTAATNS-GGKKVOMYSA-N OC1CC2(C)OC(C=C2C(C1)(C)C)/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(/C1C=C2C(O1)(C)CC(CC2(C)C)O)\C)/C)\C)/C InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19-,30-20- 2-[(2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 600.42 101306691 BXGC0016391 Rugosaflavonoid C C28H24O13 NCBKJJUGNHXLCL-WTKNUQOISA-N Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H24O13/c29-14-5-1-12(2-6-14)25-26(22(34)20-17(32)9-16(31)10-18(20)39-25)41-28-24(36)23(35)21(33)19(40-28)11-38-27(37)13-3-7-15(30)8-4-13/h1-10,19,21,23-24,28-33,35-36H,11H2/t19-,21-,23+,24-,28+/m1/s1 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate 568.12 15409015 CHEMBL2431345 BXGC0016392 Cheliensisamine C12H9NO4 MFVOGDBQZRUXSR-UHFFFAOYSA-N CC(=O)C1(N)OC2=C1C(=O)c1c2cccc1O InChI=1S/C12H9NO4/c1-5(14)12(13)9-10(16)8-6(11(9)17-12)3-2-4-7(8)15/h2-4,15H,13H2,1H3 2-acetyl-2-amino-4-hydroxyindeno[1,2-b]oxet-3-one 231.05 5315814 BXGC0016393 n.a C26H30O6 OWVFKLIUBOKWCT-LJQANCHMSA-N COc1cc2OC[C@@H](C(=O)c2c(c1CC=C(C)C)O)c1ccc(c(c1O)CC=C(C)C)O InChI=1S/C26H30O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3/t19-/m1/s1 438.2 BXGC0016394 n.a C21H30O5 RWWAXPUDHDKOBQ-INIZCTEOSA-N CC(CC(=O)c1c(O)c(CC=C(C)C)c(c2c1O[C@@H](C2)C(O)(C)C)O)C InChI=1S/C21H30O5/c1-11(2)7-8-13-18(23)14-10-16(21(5,6)25)26-20(14)17(19(13)24)15(22)9-12(3)4/h7,12,16,23-25H,8-10H2,1-6H3/t16-/m0/s1 362.21 CHEMBL4173691 BXGC0016395 (+)-10-Methyllauric acid C13H26O2 YETWOCQNUTWSQA-LBPRGKRZSA-N CC[C@@H](CCCCCCCCC(=O)O)C InChI=1S/C13H26O2/c1-3-12(2)10-8-6-4-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/t12-/m0/s1 (10S)-10-methyldodecanoic acid 214.19 92467611 BXGC0016396 3-Methoxypropyl acetate C6H12O3 CCTFMNIEFHGTDU-UHFFFAOYSA-N COCCCOC(=O)C InChI=1S/C6H12O3/c1-6(7)9-5-3-4-8-2/h3-5H2,1-2H3 3-methoxypropyl acetate 132.08 536841 BXGC0016397 n.a C36H62O9 VRIIDCOLNSFSHH-BETJSBSCSA-N OC[C@@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31-,33-,34+,35+,3 638.44 BXGC0016398 Morolic acid C30H48O3 RGZSSKBTFGNUCG-VGYPXJCJSA-N O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CCC2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19?,21?,22-,23-,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aR,6bR,10R,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid 456.36 11487911 BXGC0016399 Meridinol C20H18O7 OTWLSQPCSOEBAY-XOBRGWDASA-N O=C1OC[C@@H]([C@@]1(O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-19-20(22,8-13-2-4-16-18(7-13)27-11-25-16)14(9-23-19)5-12-1-3-15-17(6-12)26-10-24-15/h1-4,6-7,14,22H,5,8-11H2/t14-,20-/m0/s1 (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one 370.11 11079164 BXGC0016400 (20R)-Ginsenoside Rh1 C36H62O9 RAQNTCRNSXYLAH-PQYWRUIPSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,3 (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 638.44 21599923 CHEMBL3594353 BXGC0016401 (r)-5-(hydroxymethyl)dihydrofuran-2(3h)-one C5H8O3 NSISJFFVIMQBRN-SCSAIBSYSA-N OC[C@H]1CCC(=O)O1 InChI=1S/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2/t4-/m1/s1 (5R)-5-(hydroxymethyl)oxolan-2-one 116.05 6950353 BXGC0016402 n.a C42H32O9 FWPQMKZSFDFHKZ-CVVULUIWSA-N Oc1ccc(cc1)[C@@H]1c2cc(O)ccc2[C@H]2c3c([C@@H]1c1c(O)cc(c4c1[C@@H]2[C@H]([C@@H]4c1cc(O)cc(c1)O)c1ccc(cc1)O)O)cc(O)cc3O InChI=1S/C42H32O9/c43-21-5-1-18(2-6-21)33-28-14-23(45)9-10-27(28)37-36-29(15-26(48)16-30(36)49)38(33)40-32(51)17-31(50)39-35(20-11-24(46)13-25(47)12-20)34(41(37)42(39)40)19-3-7-22(44)8-4-19/h1-17,33-35,37-38,41,43-51H/t33-,34+,35+,37+,38+,41-/m1/s1 680.2 BXGC0016403 n.a C10H16O2 IKEKCZRHLOUEEH-LURQLKTLSA-N O[C@@H]1C[C@@H]2[C@H]([C@H](C1=C)C2(C)C)O InChI=1S/C10H16O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-9,11-12H,1,4H2,2-3H3/t6-,7-,8+,9-/m1/s1 168.12 14021430 BXGC0016404 Deoxycapillartemisin C19H26O3 KRXZPYDOSGHFEM-UHFFFAOYSA-N OC(=O)CCc1cc(CC=C(C)C)c(c(c1)CC=C(C)C)O InChI=1S/C19H26O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-6,11-12,22H,7-10H2,1-4H3,(H,20,21) 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid 302.19 5316551 BXGC0016405 Olivil 4''-O-Beta-D-Glucopyranoside C26H34O12 SXGSYHDLSPXCMU-QMFIMPQNSA-N OC[C@H]1[C@@H](OC[C@@]1(O)Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20+,21+,22-,23+,24-,25+,26-/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[[(3R,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 538.21 57395552 CHEMBL1911056 BXGC0016406 lactucin C15H16O5 VJQAFLAZRVKAKM-QQUHWDOBSA-N OCC1=CC(=O)C2=C(C)C[C@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)O InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12-,13+,14+/m1/s1 (3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione 276.1 821383 CHEMBL521177 BXGC0016407 n.a C19H30O6 XYDCQTVQGVBJLE-IUNZUYDSSA-N C/C(=C\[C@@H](C/C(=C/COC(=O)C)/COC(=O)C)O)/CC[C@H](C(=C)C)O InChI=1S/C19H30O6/c1-13(2)19(23)7-6-14(3)10-18(22)11-17(12-25-16(5)21)8-9-24-15(4)20/h8,10,18-19,22-23H,1,6-7,9,11-12H2,2-5H3/b14-10+,17-8-/t18-,19+/m0/s1 354.2 BXGC0016408 3'-Methoxy-4',5-dihydroxy-7-[(6-O-butyryl-beta-D-glucopyranosyl)oxy]flavone C26H28O12 JIOSDVCHTHNSAY-DDLBMNSQSA-N CCCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h5-10,20,23-28,31-33H,3-4,11H2,1-2H3/t20-,23-,24+,25-,26-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl butanoate 532.16 101453901 BXGC0016409 withalongolide L C33H48O11 DKRAEDZNHJHJAB-YJKJOOOHSA-N OC[C@H]1O[C@@H](OCC2=C(C)C(=O)O[C@H](C2)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H](C3=C2C(=O)C[C@@H](C3)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H48O11/c1-14-16(13-42-32-30(40)29(39)28(38)26(12-34)44-32)8-25(43-31(14)41)15(2)21-4-5-22-19-11-23(36)20-9-17(35)10-24(37)27(20)18(19)6-7-33(21,22)3/h15,17-19,21-23,25-26,28-30,32,34-36,38-40H,4-13H2,1-3H3/t15-,17+,18-,19+,21+,22-,23-,25+,26+, 620.32 56926208 CHEMBL1934464 BXGC0016410 n.a C20H24O6 UCNWFQSIKSARTF-LZIGFEGRSA-N C/C=C(/C(=O)O[C@H]1CC(=C)C[C@@]2(O[C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)C2)O)\C InChI=1S/C20H24O6/c1-6-11(3)18(21)24-14-7-10(2)8-20(23)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h6,14-17,23H,2,4-5,7-9H2,1,3H3/b11-6+/t14-,15+,16-,17-,20-/m0/s1 360.16 BXGC0016411 Lonijaposide T C28H35NO13 NRCYLHJBIBALDE-TUXMONONSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](cc(c1)C(=O)O)[C@H](C(=O)[O-])CC(C)C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H35NO13/c1-4-16-17(6-5-14-8-15(24(34)35)10-29(9-14)19(26(38)39)7-13(2)3)18(25(36)37)12-40-27(16)42-28-23(33)22(32)21(31)20(11-30)41-28/h4-6,8-10,12-13,16-17,19-23,27-28,30-33H,1,7,11H2,2-3H3,(H2-,34,35,36,37,38,39)/b6-5+/t16-,17+,19+,20-,21-,2 (2S,3R,4S)-4-[(E)-2-[5-carboxy-1-[(1S)-1-carboxy-3-methylbutyl]pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 593.21 76309957 CHEMBL3092667 BXGC0016412 Boschnaloside aglycone C10H14O3 VWIYAPDYXJYDDI-QQRDMOCMSA-N O=CC1=CO[C@@H]([C@H]2[C@@H]1CC[C@H]2C)O InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8-,9-,10+/m1/s1 (1S,4aS,7R,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde 182.09 101412189 BXGC0016413 Echinone C19H20O6 SCIUCADXFKAPEB-INIZCTEOSA-N COc1c(cc(c2c1C(=O)C=CC2=O)O)[C@@H](OC(=O)C)CC=C(C)C InChI=1S/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3/t16-/m0/s1 [(1S)-1-(4-hydroxy-1-methoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate 344.13 157629 BXGC0016414 3-Cyclohexene-1beta-methanol C7H12O VEIYJWQZNGASMA-ZETCQYMHSA-N OC[C@@H]1CCC=CC1 InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2/t7-/m0/s1 [(1R)-cyclohex-3-en-1-yl]methanol 112.09 12299190 BXGC0016415 Isolineolon C21H32O5 YETBVMVJLDSXHU-LHYDXMHHSA-N O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](O)[C@]2([C@]3(O)CC[C@@H]2C(=O)C)C)O)C1)C InChI=1S/C21H32O5/c1-12(22)15-6-9-21(26)19(15,3)17(24)11-16-18(2)7-5-14(23)10-13(18)4-8-20(16,21)25/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15+,16+,17+,18-,19-,20-,21+/m0/s1 1-[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 364.22 22213147 BXGC0016416 NSC734355 C22H30O7 KBZHBWNGYVPFTP-SSWVEASGSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@H]([C@@H]1[C@H](C2)O)C(=O)O)O)(C)C InChI=1S/C22H30O7/c1-11(23)29-16-5-7-20(2,3)22(27)10-14(24)18-13(21(16,22)4)9-15-12(6-8-28-15)17(18)19(25)26/h6,8,13-14,16-18,24,27H,5,7,9-10H2,1-4H3,(H,25,26)/t13-,14-,16-,17+,18-,21-,22+/m0/s1 (1S,4aR,6S,6aR,7S,11aS,11bS)-1-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid 406.2 24205117 BXGC0016417 Picrotoxin C15H18O7.C15H16O6 VJKUPQSHOVKBCO-ZTYBEOBUSA-N CC(=C)[C@@H]1C2OC(=O)C1[C@]1([C@]3([C@@H]2OC(=O)[C@]23C(C1)O2)C)O.O=C1OC2[C@H](C1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7?,8?,9-,13-,14-,15+;6?,7-,8?,9?,10+,13+,14 310.11 31304 DB00466 BXGC0016418 ailantinol G C24H32O10 OTNSHYRETRNONW-KIBZZZOKSA-N CC[C@@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@](C2)(C)[C@H]1OC(=O)C=C1C)(OC3)O)(O)C InChI=1S/C24H32O10/c1-6-22(5,29)20(28)34-15-14-11(3)16(26)24(30)19-21(4,17-10(2)7-13(25)33-17)8-12(32-18(15)27)23(14,19)9-31-24/h7,11-12,14-17,19,26,29-30H,6,8-9H2,1-5H3/t11-,12-,14-,15-,16-,17+,19-,21-,22+,23+,24+/m1/s1 480.2 10896127 BXGC0016419 (+)-O-methlangchibangkine C36H36N2O5 ZBDGREIBILVVBE-NSOVKSMOSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1cc1Oc4c5[C@H](C2)N(C)CCc5cc(c4Oc1c3)OC InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-21-5-8-25(9-6-21)41-30-17-22(7-10-29(30)39-3)16-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1 576.26 10769503 CHEMBL508384 BXGC0016420 n.a C35H54O6 MNDRREBOYDUWDG-JGCGQSQUSA-N CCCCCCCCCCCc1cc(O)cc(c1C(=O)O[C@@H](CCCCCCCc1cc(O)cc(c1)O)CCC)O InChI=1S/C35H54O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h22-26,32,36-39H,3-21H2,1-2H3/t32-/m1/s1 570.39 BXGC0016421 punicalin C34H22O22 IQHIEHIKNWLKFB-UHFFFAOYSA-N OC1OC2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)OC2C(C1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2 782.06 5388496 33024 CHEMBL416615 BXGC0016422 CATUNAROSIDE A C47H76O18 HALDNJNIWPAVRZ-CXGQETIFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@H](O)C(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H76O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(28(47)37(42)57)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)63-40-36(65-38-33(55)29(51)22(50)20-60-38)35(31(53)24(19-49)62-40)64-39-34(56)32(54)30(52)23(18-48)61-39/h8,22-40,48-57H,9-20H2,1- (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl 928.5 56595355 CHEMBL2272412 BXGC0016423 gaudichaudione A C33H38O7 NTZQQDZXDGOJFE-HLGCXJDMSA-N O=C/C(=C/C[C@@]12OC([C@@H]3C42Oc2c(CC=C(C)C)c(O)c(c(c2C(=O)C4=C[C@H](C1=O)C3)O)CC=C(C)C)(C)C)/C InChI=1S/C33H38O7/c1-17(2)8-10-21-26(35)22(11-9-18(3)4)29-25(27(21)36)28(37)23-14-20-15-24-31(6,7)40-32(30(20)38,33(23,24)39-29)13-12-19(5)16-34/h8-9,12,14,16,20,24,35-36H,10-11,13,15H2,1-7H3/b19-12+/t20-,24+,32+,33?/m0/s1 546.26 101949804 BXGC0016424 n.a C29H36O10 PQXGERVTTWCROY-DOLKAYCPSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@H]([C@]2(C)CC(=O)O)C(C(=O)O)(C)C InChI=1S/C29H36O10/c1-7-27(5)14-18(39-23(33)17-11-9-8-10-12-17)22-28(6,15-21(31)32)19(26(3,4)25(35)36)13-20(38-16(2)30)29(22,37)24(27)34/h7-12,18-20,22,37H,1,13-15H2,2-6H3,(H,31,32)(H,35,36)/t18-,19+,20-,22-,27+,28+,29+/m1/s1 2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-1-(carboxymethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid 544.23 15548710 BXGC0016425 n.a C20H24O3 UROCNXFJCGEDGU-LDWUYJKYSA-N COC(=O)/C=C\c1ccc(cc1)OC/C=C(/C/C=C/C(=C)C)\C InChI=1S/C20H24O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h5-6,8-14H,1,7,15H2,2-4H3/b6-5+,13-10-,17-14+ 312.17 BXGC0016426 chebuloside II C36H58O11 DZVIFFMYEULLBY-CABPEOBRSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)C[C@@H](O)[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)CO)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(2)9-11-36(30(45)47-29-26(43)25(42)24(41)22(16-37)46-29)12-10-34(5)18(19(36)13-31)7-8-23-32(3)14-21(40)28(44)33(4,17-38)27(32)20(39)15-35(23,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20+,21+,22+,23+,24+,25-,26+,27+,28-,29-,32+,33+,34+ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 102005082 BXGC0016427 Taxuspine R C32H46O14 MJFISQBJCXASCG-KUBLUVNXSA-N CC(=O)OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](O)[C@]1(O)C[C@H](OC(=O)C)C(=C(C1(C)C)[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)C)OC(=O)C InChI=1S/C32H46O14/c1-14-23(43-17(4)35)12-32(40)28(39)26-21(13-41-15(2)33)22(42-16(3)34)11-24(44-18(5)36)31(26,10)29(46-20(7)38)27(45-19(6)37)25(14)30(32,8)9/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27-,28+,29+,31-,32-/m1/s1 654.29 5321759 CHEMBL414246 BXGC0016428 (+)-Fragransin A2 C20H24O5 GMXMKSFJQLFOSO-HIGYNYDNSA-N COc1cc(ccc1O)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1 4-[(2S,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 344.16 13870571 CHEMBL3609611 BXGC0016429 n.a C15H19Br2ClO2 OHWBWBOWCXAQRI-YUDMGTDGSA-N BrC=C=C[C@H]1O[C@@H](C)/C=C/C[C@@H]([C@H]2O[C@H](C1)[C@H](Cl)C2)Br InChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2+/t3-,10+,11-,12+,13-,14+,15-/m1/s1 423.94 BXGC0016430 n.a C21H21O11 NXZNDBIGZLNLAD-GQUPQBGVSA-N OC[C@H]1O[C@@H](OC2=C(OC3=CC(=C[C](C3=C2)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H21O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-29H,7H2/t16-,17-,18+,19-,21-/m1/s1 449.11 BXGC0016431 omega-hydroxyacetophenone C8H8O2 ZWVHTXAYIKBMEE-UHFFFAOYSA-N OCC(=O)c1ccccc1 InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 2-hydroxy-1-phenylethanone 136.05 68490 HXT BXGC0016432 Lycoramine C17H23NO3 GJRMHIXYLGOZSE-RVSPLBMKSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CC[C@@H](C1)O)CCN(C2)C InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17+/m0/s1 289.17 12312560 CHEMBL2146605 BXGC0016433 Tovoxanthone C18H14O5 XLFLUEOTDUTLCF-UHFFFAOYSA-N Oc1cc2oc3cccc(c3c(=O)c2c2c1OC(C)(C)C=C2)O InChI=1S/C18H14O5/c1-18(2)7-6-9-14-13(8-11(20)17(9)23-18)22-12-5-3-4-10(19)15(12)16(14)21/h3-8,19-20H,1-2H3 5,11-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one 310.08 12444404 BXGC0016434 Tectoruside C21H30O13 QDJKYPXSGCCOCT-LWZURRPWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3OC)C(=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O13/c1-8(23)9-3-4-10(11(5-9)30-2)32-21-19(29)17(27)15(25)13(34-21)7-31-20-18(28)16(26)14(24)12(6-22)33-20/h3-5,12-22,24-29H,6-7H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone 490.17 5321783 BXGC0016435 Bruceolline N C19H27NO9 QKHYSKWZRQYVRE-JYHHGOMKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1c2ccccc2[C@](C1=O)(O)C[C@@H](C(O)(C)C)O InChI=1S/C19H27NO9/c1-18(2,27)12(22)7-19(28)9-5-3-4-6-10(9)20(17(19)26)16-15(25)14(24)13(23)11(8-21)29-16/h3-6,11-16,21-25,27-28H,7-8H2,1-2H3/t11-,12+,13-,14+,15-,16-,19-/m1/s1 413.17 56833961 CHEMBL1922995 BXGC0016436 Germanicol caffeoyl ester C39H56O4 MVNPPYIHSWFQDL-MIPCKEDXSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C)/C=C/c1ccc(c(c1)O)O InChI=1S/C39H56O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23-24,26,30-32,40-41H,11,13,15-22H2,1-8H3/b14-10+/t26-,30+,31-,32+,36-,37+,38-,39-/m1/ [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 588.42 53248580 BXGC0016437 n.a C28H38O6 FIJYSEWOBHAWFY-BRKNYJNUSA-N OCC1=CCC[C@H]2[C@@]1(C)[C@@H](O)C[C@H]([C@]2(C)CC/C(=C/C(=O)O)/C)COC(=O)Cc1ccccc1 InChI=1S/C28H38O6/c1-19(14-25(31)32)12-13-27(2)22(18-34-26(33)15-20-8-5-4-6-9-20)16-24(30)28(3)21(17-29)10-7-11-23(27)28/h4-6,8-10,14,22-24,29-30H,7,11-13,15-18H2,1-3H3,(H,31,32)/b19-14+/t22-,23+,24-,27-,28-/m0/s1 470.27 BXGC0016438 n.a C48H76O20 JCHUCLMYSKXMOY-DDFWLLCISA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)C(=O)O)O[C@H]2CC[C@@]3([C@@H]([C@]2(C)CO)CC[C@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@H]3C[C@@](C)(C[C@H]2O)C(=O)O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O20/c1-20-28(52)30(54)34(58)39(63-20)67-36-31(55)29(53)23(18-49)64-40(36)68-37-33(57)32(56)35(38(59)60)66-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-37,39-4 972.49 BXGC0016439 3,6-Dihydrophthalic anhydride C8H6O3 XCGJCRKHWHYKIE-UHFFFAOYSA-N O=C1OC(=O)C2=C1CC=CC2 InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2 4,7-dihydro-2-benzofuran-1,3-dione 150.03 138348 BXGC0016440 n.a C20H30O5 BRNLPJIEDLXFLS-UHFFFAOYSA-N OC1CC2C3(C)CCC(C(C3CC(C32C(C1C(=C)C3=O)O)O)(C)C)O InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)6-5-13(22)18(2,3)11(19)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3 350.21 BXGC0016441 n.a C12H18NO3 VELZKDSZBXLYDR-UHFFFAOYSA-N O=C(c1ccc(cc1)O)OCC[N](C)(C)C InChI=1S/C12H18NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7,14H,8-9H2,1-3H3 224.13 BXGC0016442 n.a C50H82O22 BJNQXJIQCPPOHN-UTUJDVCLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-4 1034.53 BXGC0016443 (3S)-violanone C17H16O6 ILOKNKKFXJKHMB-GFCCVEGCSA-N COc1c(ccc(c1O)OC)[C@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C17H16O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-7,12,18,20H,8H2,1-2H3/t12-/m1/s1 (3S)-7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one 316.09 44446884 CHEMBL254526 BXGC0016444 Asarinin C20H18O6 PEYUIKBAABKQKQ-WZBLMQSHSA-N C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1 5-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole 354.11 101612 50101976 CHEMBL43469 BXGC0016445 Panaxytriol C17H26O3 RDIMTXDFGHNINN-IKGGRYGDSA-N CCCCCCC[C@@H]([C@H](CC#CC#C[C@@H](C=C)O)O)O InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17+/m1/s1 (3R,9S,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol 278.19 11108666 BXGC0016446 2,3,5-trimethoxy-6-(1-propenyl)-2,5-cyclohexadiene-1,4-dione C12H14O5 RTBKABKNDSZTIA-AATRIKPKSA-N C/C=C/C1=C(OC)C(=O)C(=C(C1=O)OC)OC InChI=1S/C12H14O5/c1-5-6-7-8(13)11(16-3)12(17-4)9(14)10(7)15-2/h5-6H,1-4H3/b6-5+ 238.08 10868332 CHEMBL454996 BXGC0016447 n.a C34H41ClN2O8 AQLHQIPWEIVGRR-IPGIDAFISA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)C[C@H]1O[C@@H]1c1ccccc1 InChI=1S/C34H41ClN2O8/c1-20(2)15-29-34(41)43-24(18-28-31(44-28)23-9-6-5-7-10-23)11-8-12-30(38)37-26(32(39)36-19-21(3)33(40)45-29)17-22-13-14-27(42-4)25(35)16-22/h5-10,12-14,16,20-21,24,26,28-29,31H,11,15,17-19H2,1-4H3,(H,36,39)(H,37,38)/b12-8+/t21-,24+,26 (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 640.26 10699331 BXGC0016448 Stigmasta-4,22-diene-3,6-dione C29H44O2 XWHBTBBUPBKDBB-ZDQUCUCBSA-N CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C InChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione 424.33 91016309 BXGC0016449 n.a C25H39NO6 ZEBMMHUDQRRILP-KUCSHRDKSA-N COC[C@]12CCC(C34C2C[C@@H]([C@H]3N(C1)CC)[C@@]1(C2C4C[C@@H](C2OC(=O)C)C(C1)OC)O)O InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15?,16+,17?,18?,19?,20?,21?,22-,23+,24+,25?/m1/s1 449.28 BXGC0016450 n.a C16H22O3 NVKSGWPABXCCOO-JXDHDYMSSA-N COC(=O)c1ccc(cc1)[C@@H](C/C=C/C(O)(C)C)C InChI=1S/C16H22O3/c1-12(6-5-11-16(2,3)18)13-7-9-14(10-8-13)15(17)19-4/h5,7-12,18H,6H2,1-4H3/b11-5+/t12-/m1/s1 262.16 BXGC0016451 Taxayuntin C C42H48O14 IUPNQIBOKXONOJ-GSUSTLCMSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1(C([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)C(O)(C)C InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(54-37(47)27-15-11-9-12-16-27)35(53-25(4)45)40(8)30(52-24(3)44)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34?,3 776.3 5321667 BXGC0016452 n.a C29H46O2 REJPMTZFOIEIOY-AOSYPBHNSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,23-25,27H,7-16H2,1-6H3/t19-,20-,23-,24+,25+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione 426.35 10717344 BXGC0016453 n.a C28H32O16 UIDGLYUNOUKLBM-KVZCEVNZSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21-,22-,23+,24-,27+,28-/m1/s1 624.17 BXGC0016454 1-methoxyphaseollidin C21H22O5 YKTZRMXYANFKQR-YCRPNKLZSA-N COc1cc(O)cc2c1[C@@H]1Oc3c([C@@H]1CO2)ccc(c3CC=C(C)C)O InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21+/m0/s1 (6aR,11aR)-1-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 354.15 480873 CHEMBL1726462 BXGC0016455 Anemoside A3 C41H66O12 PANKSERROZKUHJ-ZBTPZSODSA-N OC[C@]1(C)C(CCC2(C1CCC1(C2CCC2[C@@]1(C)CCC1(C2C(CC1)C(=C)C)C(=O)O)C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(31(46)29(44)21(3)51-35)53-34-32(47)30(45)24(43)18-50-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22?,23?,24+,25?,26?, (5aR,8R)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-car 750.46 6325443 BXGC0016456 Lupenylpalmitat C46H78O2 RTBYELMSYZHHPE-WHTPURSXSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h24,35,37-39,41H,2,10-23,25-33H2,1,3-9H3/t35-,37-,38+,39-,41+,43+,44-,45+,46+/m0/s1 662.6 15344196 BXGC0016457 Cyclopenta[c]pyran-1 -one,hexahydro-6-hydroxy-7- -4-methyl-, - C10H16O4 STSJHYHSVQPPEC-BGKGJTHRSA-N OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1C(=O)OC[C@@H]2C InChI=1S/C10H16O4/c1-5-4-14-10(13)9-6(5)2-8(12)7(9)3-11/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1 (4R,4aR,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one 200.1 45096715 BXGC0016458 n.a C35H32O16 SFVJFSIQKBXNPZ-TUTWOHOVSA-N Oc1cc(O)c2c(c1)O[C@]1([C@H]([C@@H]2c2c(O1)cc(c1c2O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O)O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2/t22-,23-,28-,29-,30+,31+,33 708.17 BXGC0016459 1,3,6-trihydroxy-8-methylanthraquinone C15H10O5 YEQCMRHFAWAOKU-UHFFFAOYSA-N Oc1cc(C)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O InChI=1S/C15H10O5/c1-6-2-7(16)3-9-12(6)15(20)13-10(14(9)19)4-8(17)5-11(13)18/h2-5,16-18H,1H3 1,3,6-trihydroxy-8-methylanthracene-9,10-dione 270.05 12309204 BXGC0016460 Yuankanin C27H30O14 ZKIXACXWZQFVAB-MUCJXJSVSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc(cc2=O)c1ccc(cc1)O InChI=1S/C27H30O14/c1-36-13-6-17-20(14(29)8-16(39-17)11-2-4-12(28)5-3-11)18(7-13)40-27-25(35)23(33)22(32)19(41-27)10-38-26-24(34)21(31)15(30)9-37-26/h2-8,15,19,21-28,30-35H,9-10H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 578.16 157000 CHEMBL3121247 BXGC0016461 n.a C18H18O3S OPCASUWOGKPNAT-UHFFFAOYSA-N CC(CC(=O)OCc1ccc(s1)C#CC=Cc1ccco1)C InChI=1S/C18H18O3S/c1-14(2)12-18(19)21-13-17-10-9-16(22-17)8-4-3-6-15-7-5-11-20-15/h3,5-7,9-11,14H,12-13H2,1-2H3 314.1 BXGC0016462 5,7-Dihydroxy-4'-Methoxyhomoisoflavanon C17H16O5 IERGURVELWCYAW-LLVKDONJSA-N COc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C17H16O5/c1-21-13-4-2-10(3-5-13)6-11-9-22-15-8-12(18)7-14(19)16(15)17(11)20/h2-5,7-8,11,18-19H,6,9H2,1H3/t11-/m1/s1 (3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one 300.1 46883403 CHEMBL1079709 BXGC0016463 n.a C54H88O22 AMSVTLCTZVZTHY-VQWZJKGVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@H]5[C@]([C@H]3CC4)(C)CC[C@H](C5(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C54H88O22/c1-22(2)24-11-16-54(49(68)76-48-42(66)38(62)35(59)28(73-48)21-69-45-43(67)39(63)44(27(20-56)72-45)75-46-40(64)36(60)33(57)23(3)70-46)18-17-52(7)25(32(24)54)9-10-30-51(6)14-13-31(50(4,5)29(51)12-15-53(30,52)8)74-47-41(65)37(61)34(58)26(1 1088.58 BXGC0016464 Stilbene, (Z)- C15H14O2 ZVJLZUWCAUTTBS-WAYWQWQTSA-N COc1cccc(c1)/C=C\c1ccc(cc1)O InChI=1S/C15H14O2/c1-17-15-4-2-3-13(11-15)6-5-12-7-9-14(16)10-8-12/h2-11,16H,1H3/b6-5- 4-[(Z)-2-(3-methoxyphenyl)ethenyl]phenol 226.1 5469252 CHEMBL476677 BXGC0016465 Leurosidine C46H58N4O9 GAUCDSQPUFFYLA-RQWRQLHTSA-N CCC1CN2CCc3c(C(CC(C1O)C2)(C(=O)OC)c1cc2c(cc1OC)N(C1C42CCN2C4C(CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)C(=O)OC)C)[nH]c1c3cccc1 InChI=1S/C46H58N4O9/c1-8-26-24-49-19-15-29-28-13-10-11-14-32(28)47-37(29)45(41(53)58-6,23-27(25-49)35(26)51)31-21-30-33(22-34(31)56-4)48(3)40-44(30)17-20-50-18-12-16-43(9-2,39(44)50)36(38(52)57-5)46(40,55)42(54)59-7/h10-14,16,21-22,26-27,35-36,39-40,47,51 810.42 5318981 BXGC0016466 Isocomene C15H24 SAOJPWFHRMUCFN-MYPMTAMASA-N CC1=C[C@@]2([C@]3([C@]1(C)CC[C@@H]3C)CCC2)C InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15-/m0/s1 (3aR,5aR,8S,8aS)-3a,5,5a,8-tetramethyl-1,2,3,6,7,8-hexahydrocyclopenta[h]pentalene 204.19 11030948 BXGC0016467 Vateriaphenol C C56H42O12 YQQUILZPDYJDQJ-BYEDDOOPSA-N Oc1ccc(cc1)[C@@H]1[C@H]([C@H]2[C@@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@@H]3c4c2cc(O)cc4O[C@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@@H](c2c1c(O)cc(c2)O)[C@@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-2 906.27 24094096 BXGC0016468 (2S)-2-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)Acetic Acid C9H10O5 CGQCWMIAEPEHNQ-QMMMGPOBSA-N COc1cc(ccc1O)[C@@H](C(=O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid 198.05 736172 CHEMBL1603851 BXGC0016469 n.a C19H14N4O2 QSYOIPMDADNFRO-OAHLLOKOSA-N OC1=N[C@@H]2CCc3n(C2=Nc2c1cccc2)c(=O)c1c(n3)cccc1 InChI=1S/C19H14N4O2/c24-18-11-5-1-3-7-13(11)21-17-15(22-18)9-10-16-20-14-8-4-2-6-12(14)19(25)23(16)17/h1-8,15H,9-10H2,(H,22,24)/t15-/m1/s1 330.11 92290113 BXGC0016470 Camptothecin C20H16N2O4 VSJKWCGYPAHWDS-FQEVSTJZSA-N CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 348.11 24360 DB04690 50008923 CHEMBL65 BXGC0016471 21-hydroxypregna-4,6-diene-3,12,20-trione C21H26O4 BORCINXYCLOGNE-QPQISGKWSA-N OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-17,22H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,20-,21-/m0/s1 (8R,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione 342.18 16104852 CHEMBL216149 BXGC0016472 Gnf-Pf-349 C27H26O12 BJGIWVGXMRUMNA-WBYCZGBQSA-N OC[C@H]1O[C@@H](Oc2c3COC(=O)c3c(c3c2cc(OC)c(c3)OC)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one 542.14 119458 CHEMBL601587 BXGC0016473 6-Deoxypseudoanisatin C15H20O4 JXHZYOVPJZOQIF-NQJPVCRJSA-N CC1C(=O)C23OC[C@@]1(C)C1([C@]3(CC2=O)[C@@H](CC1)C)O InChI=1S/C15H20O4/c1-8-4-5-14(18)12(3)7-19-15(11(17)9(12)2)10(16)6-13(8,14)15/h8-9,18H,4-7H2,1-3H3/t8-,9?,12-,13+,14?,15?/m1/s1 264.14 6852268 BXGC0016474 Cinchonicine C19H22N2O FGKYKJLNDFLCPJ-UHFFFAOYSA-N C=CC1NCCC(C1)CCC(=O)c1ccnc2c1cccc2 InChI=1S/C19H22N2O/c1-2-15-13-14(9-11-20-15)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18/h2-6,10,12,14-15,20H,1,7-9,11,13H2 3-(2-ethenylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one 294.17 5315886 BXGC0016475 EINECS 226-974-9 C10H20O4 QEFNQQRVZDFDIJ-IMSYWVGJSA-N OC[C@@]([C@@H]1CC[C@]([C@@H](C1)O)(C)O)(O)C InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9+,10+/m1/s1 (1S,2R,4R)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 204.14 10867427 BXGC0016476 4-Cyclohexylidene-3,3-diethyl-2-pentanone C15H26O PPJNNRNUEHDYSI-UHFFFAOYSA-N CCC(C(=C1CCCCC1)C)(C(=O)C)CC InChI=1S/C15H26O/c1-5-15(6-2,13(4)16)12(3)14-10-8-7-9-11-14/h5-11H2,1-4H3 4-cyclohexylidene-3,3-diethylpentan-2-one 222.2 606202 BXGC0016477 n.a C20H22O8 IUWMJMIMXOEDKV-VNTMZGSJSA-N COc1cc(ccc1O)[C@@H]1OC[C@@]2([C@@]1(O)CO[C@H]2c1ccc(c(c1)OC)O)O InChI=1S/C20H22O8/c1-25-15-7-11(3-5-13(15)21)17-19(23)9-28-18(20(19,24)10-27-17)12-4-6-14(22)16(8-12)26-2/h3-8,17-18,21-24H,9-10H2,1-2H3/t17-,18-,19+,20+/m0/s1 (3S,3aR,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol 390.13 71625127 BXGC0016478 n.a C22H28O7 DQECWAUVGYBSJX-BTAQSSTFSA-N C/C=C(\C(=O)O[C@H]1C/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C/C(=C/1)/C)O)/COC(=O)C)/C InChI=1S/C22H28O7/c1-6-13(3)21(25)28-17-7-12(2)8-18(24)20-14(4)22(26)29-19(20)10-16(9-17)11-27-15(5)23/h6-7,10,17-20,24H,4,8-9,11H2,1-3,5H3/b12-7+,13-6-,16-10-/t17-,18-,19-,20-/m1/s1 404.18 BXGC0016479 n.a C46H76O18 HYJNEBSVZBZSSW-IBZMMASCSA-N CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](O)[C@]3([C@]4(O)CC[C@@]3(O)[C@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C46H76O18/c1-21-38(52)31(56-8)19-37(57-21)64-41-24(4)60-36(18-30(41)50)63-40-23(3)59-35(17-29(40)49)62-39-22(2)58-34(16-28(39)48)61-27-10-11-42(6)26(15-27)9-12-45(54)32(42)20-33(51)43(7)44(53,25(5)47)13-14-46(43,45)55/h9,21-25,27-41,47-55H,10-20H (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2- 916.5 24865558 BXGC0016480 21alpha-Hydroxyisoglabrolide C30H44O5 PTBIPWZVPOYGSK-NHSQHBDKSA-N O=C1C=C2[C@@]([C@]3([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@]32OC(=O)[C@](C3)(C)[C@@H](C1)O)C InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3/t18-,20-,21+,22+,25-,26-,27-,28+,29+,30-/m0/s1 484.32 101280184 BXGC0016481 glepidotin A C20H18O5 WCSHKPNHOSDFGK-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccccc1)c(c2=O)O)O)C InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3 3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one 338.12 5281619 CHEMBL2165001 BXGC0016482 Forestine C33H47NO9 BDDLZZSRQWCCDP-PFOCBDCYSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccc(cc2)OC)([C@H](C1)OC)O)O)OC InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)13-12-21(40-4)33-20-14-31(36)22(41-5)15-32(37,24(27(33)34)25(42-6)26(30)33)23(20)28(31)43-29(35)18-8-10-19(39-3)11-9-18/h8-11,20-28,36-37H,7,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,30+,31+,32-,33+/m1/s1 601.33 101939160 BXGC0016483 Kadcoccilactone G C30H42O8 JMGKGIXAJGLKMN-OPKJVIMPSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@@]1(O)CC[C@]4([C@]5([C@@H]1CC[C@H]3C(O2)(C)C)CC[C@]4(OC5)[C@@H]([C@@H]([C@@H]1C=C(C(=O)O1)C)O)C)C InChI=1S/C30H42O8/c1-16-12-18(36-24(16)33)23(32)17(2)30-11-9-27(15-35-30)20-7-6-19-25(3,4)37-21-13-22(31)38-29(19,21)14-28(20,34)10-8-26(27,30)5/h12,17-21,23,32,34H,6-11,13-15H2,1-5H3/t17-,18+,19+,20+,21-,23+,26+,27-,28+,29-,30+/m1/s1 530.29 24970760 CHEMBL507675 BXGC0016484 hypoxoside C29H34O14 NKCXUXCXXINIMN-LITNSJRUSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/CC#Cc2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H34O14/c30-12-20-22(34)24(36)26(38)28(42-20)40-18-8-6-14(10-16(18)32)4-2-1-3-5-15-7-9-19(17(33)11-15)41-29-27(39)25(37)23(35)21(13-31)43-29/h2,4,6-11,20-39H,1,12-13H2/b4-2+/t20-,21-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(E)-5-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-1-en-4-ynyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 606.19 13785311 BXGC0016485 2-hydroxyfriedelan-3-one C30H50O2 DSEKYWAQQVUQTP-XEWMWGOFSA-N O[C@@H]1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,26+,27+,28+,29+,30-/m0/s1 (2R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-2-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 442.38 21596125 CHEMBL450831 BXGC0016486 pongol methyl ether C18H12O4 OHKLPDQPGIVELF-UHFFFAOYSA-N COc1cccc(c1)c1cc(=O)c2c(o1)c1ccoc1cc2 InChI=1S/C18H12O4/c1-20-12-4-2-3-11(9-12)17-10-15(19)13-5-6-16-14(7-8-21-16)18(13)22-17/h2-10H,1H3 2-(3-methoxyphenyl)furo[2,3-h]chromen-4-one 292.07 636768 CHEMBL3581062 BXGC0016487 n.a C14H18O2 SQIKBHVDPFIEBX-OTYXRUKQSA-N O=C1C[C@@H](C)[C@]2(C(=C1)CCC(=C2)C(=O)C)C InChI=1S/C14H18O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7-9H,4-6H2,1-3H3/t9-,14+/m1/s1 (4R,4aR)-6-acetyl-4,4a-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one 218.13 117654813 BXGC0016488 Onjisaponin F C75H112O36 HDLNHPZHTNFCNP-JJEFWQELSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69( (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methylox 1588.69 10701737 BXGC0016489 n.a C18H28O8 XDMRDCGPHBCDLB-DOETWJALSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@@H](C(=C)C)CC(=O)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H28O8/c1-9(2)12(6-13(20)10(3)4)7-25-18-17(23)16(22)15(21)14(26-18)8-24-11(5)19/h12,14-18,21-23H,1,3,6-8H2,2,4-5H3/t12-,14+,15+,16-,17+,18+/m0/s1 372.18 BXGC0016490 Lespecyrtin E6 C25H30O5 VTLAWTXYJBLWSZ-CYFREDJKSA-N CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1cc(CCC(O)(C)C)c(c2)O)C InChI=1S/C25H30O5/c1-14(2)5-6-17-20(26)8-7-16-19-13-29-22-12-21(27)15(9-10-25(3,4)28)11-18(22)24(19)30-23(16)17/h5,7-8,11-12,19,24,26-28H,6,9-10,13H2,1-4H3/t19-,24-/m0/s1 (6aR,11aR)-2-(3-hydroxy-3-methylbutyl)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 410.21 25208757 CHEMBL560646 BXGC0016491 2-Decenol C10H20O QOPYYRPCXHTOQZ-HJWRWDBZSA-N CCCCCCC/C=C\CO InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8- (Z)-dec-2-en-1-ol 156.15 5364953 BXGC0016492 n.a C18H18O7 AWVBLGIHLGQXOY-LLVKDONJSA-N COc1ccc(c(c1OC)OC)[C@H]1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C18H18O7/c1-22-13-5-4-10(17(23-2)18(13)24-3)11-8-25-14-7-9(19)6-12(20)15(14)16(11)21/h4-7,11,19-20H,8H2,1-3H3/t11-/m1/s1 346.11 BXGC0016493 Bugbanoside E C37H54O10 UDOJTOJMVPPABO-AXXJFKBOSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@@H]([C@@H](CC(=O)[C@@H]1OC1(C)C)C)C(=O)C2)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3/t18-,22+,23+,25+,26-,27+,28+,29-,30+,31+ 658.37 15894672 BXGC0016494 isodomoic acid C C15H21NO6 OKFIHTSZDXUGQB-PGPNUJALSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)C(=C)CC/C=C(/C(=O)O)\C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h5,10-11,13,16H,1,3-4,6-7H2,2H3,(H,17,18)(H,19,20)(H,21,22)/b9-5+/t10-,11+,13-/m0/s1 (2S,3S,4S)-4-[(5E)-6-carboxyhepta-1,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 311.14 11301378 BXGC0016495 indolamine C8H8N2 TXQAZWIBPGKHOX-UHFFFAOYSA-N Nc1c[nH]c2c1cccc2 InChI=1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2 1H-indol-3-amine 132.07 230280 BXGC0016496 n.a C11H17N3O7 MUWJNPOMZLQMND-WFBDQOJQSA-N OC[C@]1(O)C[C@@H]2[C@@H](O)NC(=N)N[C@]32[C@H]([C@@H]1OC(=O)[C@H]3O)O InChI=1S/C11H17N3O7/c12-9-13-7(18)3-1-10(20,2-15)6-4(16)11(3,14-9)5(17)8(19)21-6/h3-7,15-18,20H,1-2H2,(H3,12,13,14)/t3-,4+,5-,6+,7-,10-,11-/m1/s1 303.11 BXGC0016497 Isobutyl 8-methylnonanoate C14H28O2 DTJLMFONYDSQIM-UHFFFAOYSA-N CC(CCCCCCC(=O)OCC(C)C)C InChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3 2-methylpropyl 8-methylnonanoate 228.21 91692812 BXGC0016498 undeca-2z-ene-8,10-diynoic isobutylamide C15H21NO YKYOIMJLSMZUBA-QXMHVHEDSA-N CC(CN=C(/C=C\CCCCC#CC#C)O)C InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17)/b12-11- (Z)-N-(2-methylpropyl)undec-2-en-8,10-diynamide 231.16 14259835 CHEMBL463547 BXGC0016499 senecionine C18H25NO5 HKODIGSRFALUTA-IKZAEVNJSA-N C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m1/s1 335.17 5281733 CHEMBL488203 BXGC0016500 Panduratin E C31H36O4 IKCOFAWXKCJEEL-QSEAXJEQSA-N COc1cc(O)c(c2c1C=CC(O2)(C)C)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C InChI=1S/C31H36O4/c1-19(2)12-14-22-20(3)13-15-23(21-10-8-7-9-11-21)27(22)29(33)28-25(32)18-26(34-6)24-16-17-31(4,5)35-30(24)28/h7-13,16-18,22-23,27,32H,14-15H2,1-6H3/t22-,23+,27-/m1/s1 (7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 472.26 24864269 BXGC0016501 Buxifoliadine E C23H25NO5 OWZCKIOXGYFDRM-UHFFFAOYSA-N CC(=CCc1c2OC(Cc2c(c2c1[nH]c1c(O)cccc1c2=O)O)C(O)(C)C)C InChI=1S/C23H25NO5/c1-11(2)8-9-13-19-17(20(26)12-6-5-7-15(25)18(12)24-19)21(27)14-10-16(23(3,4)28)29-22(13)14/h5-8,16,25,27-28H,9-10H2,1-4H3,(H,24,26) 4,9-dihydroxy-2-(2-hydroxypropan-2-yl)-11-(3-methylbut-2-enyl)-3,10-dihydro-2H-furo[3,2-b]acridin-5-one 395.17 10810695 BXGC0016502 iridobelamal A C30H50O4 KVTCHSWVSFQOTP-BTUOOTBZSA-N OCCC[C@@H]1/C(=C(/C=O)\C)/CC[C@]([C@@]1(C)CC/C=C(/C(C/C=C(/CCC=C(C)C)\C)O)\C)(C)O InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25+/t27-,28?,29+,30+/m1/s1 (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal 474.37 10648212 BXGC0016503 epi-zanthocadinanine B C37H45NO5 RDACIPRKFVDYFL-UKWZVJSOSA-N CO[C@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C[C@H]1c2c(OC)c(OC)ccc2c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30-,37+/m0/s1 (13S)-13-[[(4aR,5R,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 583.33 44567552 CHEMBL508159 BXGC0016504 beta-Kudinlactone C30H46O5 VVBNPPRBOSVRPD-KDDZNPEYSA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2(C1=C1[C@@]3(CC2)CC[C@@]([C@@]1(C)O)(OC3=O)C)C)C)(C)C)O InChI=1S/C30H46O5/c1-24(2)18-8-11-26(4)19(25(18,3)10-9-20(24)32)16-17(31)21-22-29(7,34)28(6)13-15-30(22,23(33)35-28)14-12-27(21,26)5/h17-20,31-32,34H,8-16H2,1-7H3/t17-,18+,19-,20+,25+,26-,27-,28+,29+,30-/m1/s1 486.33 101690807 BXGC0016505 BRUCEANTARIN C28H30O11 TUKVWIYSWDDKKX-JFVPGOINSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)c2ccccc2)C(=O)O[C@@H]4C[C@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C28H30O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,14,16,18-22,30-32H,9-11H2,1-3H3/t14-,16-,18-,19-,20-,21-,22+,26+,27-,28+/m1/s1 542.18 10459979 BXGC0016506 lepenine C22H33NO3 DHFGSUNKOXDUNF-BXVOGLBVSA-N CCN1CC2(C)CCC(C34[C@H]1[C@@H](C[C@@H]23)C12[C@H]4[C@@H](O)[C@@H](CC1)C(=C)[C@H]2O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15?,16-,17+,18+,19+,20?,21?,22?/m0/s1 359.25 24883709 BXGC0016507 echinopsine C10H9NO CSJAXRKDCCWCSJ-UHFFFAOYSA-N Cn1ccc(=O)c2c1cccc2 InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3 1-methylquinolin-4-one 159.07 6748 BXGC0016508 Lupulone F C15H20O4 SARQIFQXVJEXIY-UHFFFAOYSA-N CC(C(=O)c1c(O)ccc2c1OC(C2)C(O)(C)C)C InChI=1S/C15H20O4/c1-8(2)13(17)12-10(16)6-5-9-7-11(15(3,4)18)19-14(9)12/h5-6,8,11,16,18H,7H2,1-4H3 1-[6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylpropan-1-one 264.14 11414391 CHEMBL509584 BXGC0016509 (3aS,4S,7aR)-2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one C13H18O2 JJZRURWGJILXRH-XTWCZFFVSA-N O=C1CC[C@H]2[C@]([C@@H]1C)(C)C=C(C2)C(=O)C InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3/t8-,11-,13-/m1/s1 (3aR,4S,7aR)-2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one 206.13 10512475 BXGC0016510 centellasaponin C C48H78O19 SOOVZDUBVGGAAJ-MIZJYBFXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H](C3(C)C)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-19-11-12-48(14-13-46(7)22(28(48)20(19)2)9-10-27-45(6)15-24(51)39(60)44(4,5)38(45)23(50)16-47(27,46)8)43(61)67-42-35(58)32(55)30(53)26(65-42)18-62-40-36(59)33(56)37(25(17-49)64-40)66-41-34(57)31(54)29(52)21(3)63-41/h9,19-21,23-42,49-6 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-8,10,11-trihydroxy-1,2,6a,6b, 958.51 101103167 BXGC0016511 populin C20H22O8 HHSKNLJWHGXWPK-BFMVXSJESA-N OCc1ccccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate 390.13 92735 BXGC0016512 Acetylcannabispirol C17H22O4 MNFMEFPMUGWNCI-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCC12CCC(CC1)OC(=O)C InChI=1S/C17H22O4/c1-11(18)21-13-4-7-17(8-5-13)6-3-12-9-14(20-2)10-15(19)16(12)17/h9-10,13,19H,3-8H2,1-2H3 (4-hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl) acetate 290.15 25141336 BXGC0016513 Eremofukinone C15H24O YHPOLTFUARNADB-SFDCQRBFSA-N CC(=C)[C@@H]1CC[C@@H]2[C@@](C1)(C)[C@@H](C)CCC2=O InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1 (4S,4aR,6R,8aR)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one 220.18 101306823 BXGC0016514 Isocalamenediol C15H26O2 AHNGXHRYFGQWSL-URLJDCLXSA-N C=C1CCC2[C@@](C1)(O)[C@H](CC[C@]2(C)O)C(C)C InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13?,14+,15+/m1/s1 (1S,4R,4aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol 238.19 91747826 BXGC0016515 3Beta,6Beta,23-Trihydroxyolean-12-En-28-Oic Acid C30H48O5 XRRLUGUSXUFEDF-NJMQRACMSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-21-26(3)10-9-22(33)27(4,17-31)23(26)20(32)16-29(21,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26+,27+,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 57397367 CHEMBL1910839 BXGC0016516 n.a C21H24O7 PPOVKVBQFPRPNH-LNGDSTGCSA-N C=CCC1=C(OC)C(=O)O[C@]2([C@H]([C@@H]1[C@@H](C)[C@@H]2c1ccc2c(c1)OCO2)O)OC InChI=1S/C21H24O7/c1-5-6-13-16-11(2)17(12-7-8-14-15(9-12)27-10-26-14)21(25-4,19(16)22)28-20(23)18(13)24-3/h5,7-9,11,16-17,19,22H,1,6,10H2,2-4H3/t11-,16-,17-,19+,21-/m1/s1 388.15 BXGC0016517 7,3'-Dihydroxy-4'-methoxyflavan C16H16O4 KGTOSQKIOMIICT-AWEZNQCLSA-N COc1ccc(cc1O)[C@@H]1CCc2c(O1)cc(cc2)O InChI=1S/C16H16O4/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14/h2,4-5,7-9,14,17-18H,3,6H2,1H3/t14-/m0/s1 (2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 272.1 44257179 BXGC0016518 O9-Angeloylretronecine C13H19NO3 VYUQPLFRNDQDHW-YKSZOPSQSA-N C/C=C(/C(=O)OCC1=CCN2C1[C@H](O)CC2)\C InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m1/s1 [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate 237.14 5318830 BXGC0016519 Marginatoside A C30H48O10 VUECSBXQKFKTMK-NKVZXIMRSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC1CCC2(C(C1(C)C)CCC1=CC(C(CC21)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)(C)C=C)C InChI=1S/C30H48O10/c1-6-29(4)12-15-7-8-19-28(2,3)20(39-27-25(36)23(34)18(13-31)38-27)9-10-30(19,5)16(15)11-21(29)40-26-24(35)22(33)17(32)14-37-26/h6,12,16-27,31-36H,1,7-11,13-14H2,2-5H3/t16?,17-,18+,19?,20?,21?,22+,23+,24-,25-,26+,27+,29?,30?/m1/s1 (2S,3R,4S,5R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]oxane-3,4,5-triol 568.32 5319280 BXGC0016520 Boschnialactone C9H14O2 VGWJUWSHYRJZKH-BWZBUEFSSA-N O=C1OC[C@H]2[C@@H](C1)CC[C@H]2C InChI=1S/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m1/s1 (4aR,7R,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one 154.1 442420 BXGC0016521 Beesioside N C35H58O10 RXJRCRXMTRIYTO-WUOIPGKASA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)C[C@H](O)[C@]2([C@@]1(C)[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CCC(O1)C(O)(C)C)O)C InChI=1S/C35H58O10/c1-29(2)18-8-9-19-32(6)27(41)25(40)26(31(5)12-10-22(45-31)30(3,4)42)33(32,7)20(37)14-35(19)16-34(18,35)13-11-21(29)44-28-24(39)23(38)17(36)15-43-28/h17-28,36-42H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22?,23+,24-,25-,26-,27+,28+,31+,32-,33-, 638.4 11061244 BXGC0016522 n.a C13H20O SJICFWRZYCWFOK-WSKFYRRCSA-N C[C@H](/C=C/C1=C(C)C=CCC1(C)C)O InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8,11,14H,9H2,1-4H3/b8-7+/t11-/m1/s1 192.15 BXGC0016523 n.a C20H26O6 ZDFHFNJMFWEISA-IDCOXZCYSA-N O[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@]12[C@H]3[C@@H]3O[C@@H]3[C@H](C1)C(=C)[C@H]2O InChI=1S/C20H26O6/c1-8-9-6-19(15(8)21)13(12-11(9)26-12)20-7-24-16(22)14(20)18(2,3)5-4-10(20)25-17(19)23/h9-16,21-22H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13-,14-,15-,16-,19+,20+/m1/s1 362.17 72947453 CHEMBL3093768 BXGC0016524 n.a C40H56O4 YLUSVJDFTAATNS-KRNYIBEKSA-N O[C@@H]1C[C@]2(C)O[C@H](C=C2C(C1)(C)C)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33+,34+ 600.42 BXGC0016525 Isohemiphloin C21H22O10 VPQWOQSQAVBHEV-MORHTPAJSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21+/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 434.12 91895349 BXGC0016526 n.a C16H16O5 LPTRNLNOHUVQMS-GOEBONIOSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)C)O InChI=1S/C16H16O5/c1-8-4-10(17)6-15-11(8)7-14(20)16(21-15)9-2-3-12(18)13(19)5-9/h2-6,14,16-20H,7H2,1H3/t14-,16+/m0/s1 288.1 BXGC0016527 n.a C16H29NO4 VBLBKKUAYMFOAG-YGJAXBLXSA-N CC[C@@H]([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3/t11-,12-,13-,14-,16-/m0/s1 299.21 BXGC0016528 Gibberellin 1 C19H24O6 JLJLRLWOEMWYQK-SNTJWBGVSA-M [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC[C@@H]([C@]2(C)C(=O)O3)O InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 347.15 25202506 BXGC0016529 n.a C19H26O2 AEMFNILZOJDQLW-PAZXDIGFSA-N O=C1CC[C@]2(C(=C1)CCC1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15-,16-,18-,19-/m0/s1 (9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 286.19 45038166 BXGC0016530 Rubiasin A C15H16O2 ZFJHEGLUSLQBNU-MCIONIFRSA-N CC1=CC[C@@H]2[C@@H](C1)C(=O)c1c([C@@H]2O)cccc1 InChI=1S/C15H16O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-6,12-14,16H,7-8H2,1H3/t12-,13-,14+/m1/s1 (4aR,9aR,10R)-10-hydroxy-2-methyl-4,4a,9a,10-tetrahydro-1H-anthracen-9-one 228.12 101064500 BXGC0016531 Oxytrofalcatin A C15H11NO2 JDFIINWLCIARDQ-UHFFFAOYSA-N O=C(n1cc(c2c1cccc2)O)c1ccccc1 InChI=1S/C15H11NO2/c17-14-10-16(13-9-5-4-8-12(13)14)15(18)11-6-2-1-3-7-11/h1-10,17H (3-hydroxyindol-1-yl)-phenylmethanone 237.08 46850030 BXGC0016532 6-O-Methylscutellarin C22H20O12 GVEZRDBRYNJUDQ-QSUZLTIMSA-N COc1c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/m0/s1 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid 476.1 5318059 BXGC0016533 chebulagic acid C41H30O27 HGJXAVROWQLCTP-VMXBZOPGSA-N OC(=O)C[C@@H]1C(=O)OC2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30- 954.1 72285 BXGC0016534 3-(2,4-dihydroxy-5-methoxy-phenyl)-7-hydroxy-chromen-2-one C16H12O6 GOLZJJBLFNFAPH-UHFFFAOYSA-N COc1cc(c(cc1O)O)c1cc2ccc(cc2oc1=O)O InChI=1S/C16H12O6/c1-21-15-6-10(12(18)7-13(15)19)11-4-8-2-3-9(17)5-14(8)22-16(11)20/h2-7,17-19H,1H3 3-(2,4-dihydroxy-5-methoxyphenyl)-7-hydroxychromen-2-one 300.06 11289578 CHEMBL467202 BXGC0016535 n.a C43H66O15 CLADHKARXZAKJF-RXXFRQGSSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@H]1CC=C3[C@]([C@@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OC(=O)C)C InChI=1S/C43H66O15/c1-19-10-13-43(52-17-19)20(2)32-29(58-43)16-28-26-9-8-24-14-25(46)15-31(42(24,7)27(26)11-12-41(28,32)6)56-40-38(57-39-35(49)34(48)33(47)21(3)53-39)36(50)37(54-23(5)45)30(55-40)18-51-22(4)44/h8,19-21,25-40,46-50H,9-18H2,1-7H3/t19-,20+,21 822.44 BXGC0016536 PICRASINOSIDE A C27H38O11 WURBSTOWFYGBJO-RNIZRWKISA-N OC[C@H]1O[C@@H](OC2CC(C)C3[C@@](C2=O)(C)C2C(=O)C(=C([C@H]4[C@@]2([C@@H](C3)OC(=O)C4)C)C)OC)C([C@H](C1O)O)O InChI=1S/C27H38O11/c1-10-6-14(36-25-20(32)19(31)18(30)15(9-28)37-25)24(34)27(4)12(10)7-16-26(3)13(8-17(29)38-16)11(2)22(35-5)21(33)23(26)27/h10,12-16,18-20,23,25,28,30-32H,6-9H2,1-5H3/t10?,12?,13-,14?,15+,16+,18?,19-,20?,23?,25+,26+,27-/m0/s1 538.24 5320573 BXGC0016537 corycavamine C21H21NO5 WOLWLEQYUFDNTA-GFCCVEGCSA-N CN1CCc2cc3OCOc3cc2C(=O)[C@@H](c2c(C1)c1OCOc1cc2)C InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1 367.14 12304036 BXGC0016538 n.a C19H24O4 LFVIFYAUZBCUOY-IQIBNGDESA-N CC(=CCc1cc(/C=C/C(=O)O)cc2c1OC(C)(C)[C@@H](C2)O)C InChI=1S/C19H24O4/c1-12(2)5-7-14-9-13(6-8-17(21)22)10-15-11-16(20)19(3,4)23-18(14)15/h5-6,8-10,16,20H,7,11H2,1-4H3,(H,21,22)/b8-6+/t16-/m1/s1 316.17 BXGC0016539 2,12-Tridecadiene-4,6,8,10-tetrayne-1-ol acetate C15H10O2 AJZOQSMJILGSCH-OUKQBFOZSA-N C=CC#CC#CC#CC#C/C=C/COC(=O)C InChI=1S/C15H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3,12-13H,1,14H2,2H3/b13-12+ [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate 222.07 14729084 BXGC0016540 n.a C31H48O4 LVDCSJMXTGYRIV-VSAOQPHOSA-N OC(=O)C[C@@]1(C)CC2=C3C=C[C@H]4[C@@]([C@]3(C)CC[C@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O InChI=1S/C31H48O4/c1-26(2)21-10-13-31(7)22(29(21,5)12-11-23(26)32)9-8-19-20-16-28(4,18-25(34)35)24(33)17-27(20,3)14-15-30(19,31)6/h8-9,21-24,32-33H,10-18H2,1-7H3,(H,34,35)/t21-,22+,23-,24+,27-,28+,29-,30+,31+/m0/s1 484.36 BXGC0016541 n.a C37H60O12 MUVOHCCQVMWBML-XYBQGSTDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC)O)C)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C37H60O12/c1-32(2)11-12-37(31(46)47-6)20(13-32)19-7-8-23-33(3)14-21(41)29(49-30-28(45)27(44)26(43)22(16-38)48-30)36(17-39,18-40)24(33)9-10-34(23,4)35(19,5)15-25(37)42/h7,20-30,38-45H,8-18H2,1-6H3/t20-,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-,33+,3 696.41 BXGC0016542 taraxerone C30H48O DBCAVZSSFGIHQZ-IBNFAKHRSA-N O=C1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22-,23-,27+,28+,29+,30-/m1/s1 (4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one 424.37 11877466 BXGC0016543 acanthoside B C28H36O13 WEKCEGQSIIQPAQ-IRBNZIFYSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 580.22 443024 CHEMBL1077080 BXGC0016544 5,7,3',4'-Tetrahydroxy-6,5'-dimethoxyflavone C17H14O8 HVPOSSMBPDMQAY-UHFFFAOYSA-N COc1cc(cc(c1O)O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O InChI=1S/C17H14O8/c1-23-13-4-7(3-9(19)15(13)21)11-5-8(18)14-12(25-11)6-10(20)17(24-2)16(14)22/h3-6,19-22H,1-2H3 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one 346.07 5379286 BXGC0016545 (2S,3S)-Pterosin C 3-O-Beta-(4'-P-Coumaroyl)-Glucopyranoside C29H34O10 XHAHKCFIMDRADG-XAPQBWADSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)C InChI=1S/C29H34O10/c1-14-12-20-23(15(2)19(14)10-11-30)24(34)16(3)27(20)39-29-26(36)25(35)28(21(13-31)37-29)38-22(33)9-6-17-4-7-18(32)8-5-17/h4-9,12,16,21,25-32,35-36H,10-11,13H2,1-3H3/b9-6+/t16-,21-,25-,26-,27+,28-,29+/m1/s1 [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S)-5-(2-hydroxyethyl)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-1-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 542.22 24800714 CHEMBL401732 BXGC0016546 Mesuarin C25H24O5 YZTNMIZRHXSBOA-UHFFFAOYSA-N COc1c(C(=O)C(C)C)c2OC(C)(C)C=Cc2c2c1c(cc(=O)o2)c1ccccc1 InChI=1S/C25H24O5/c1-14(2)21(27)20-23-16(11-12-25(3,4)30-23)22-19(24(20)28-5)17(13-18(26)29-22)15-9-7-6-8-10-15/h6-14H,1-5H3 5-methoxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one 404.16 5319382 BXGC0016547 Effusanin A C20H28O5 PXLVZESUZUOWAJ-SLMDOUBJSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,16+,18-,19+,20-/m1/s1 348.19 34174827 CHEMBL2407387 BXGC0016548 30-Norhederagenin C29H44O4 FKUBIEWSGBVADJ-VZBPFLCRSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(=C)CC1)C(=O)O)C)C InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.32 21596158 50310723 CHEMBL1081326 BXGC0016549 n.a C27H42O4 ORXKASWXOVPKDV-OXXDDLKASA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27+/m0/s1 430.31 BXGC0016550 n.a C30H48O3 PLLILOVVTMRYNY-CPAQQGGNSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)CC(=O)C1(C)C)C InChI=1S/C30H48O3/c1-17(2)18-9-11-27(5)13-14-28(6)19(24(18)27)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h18-21,23-25,31,33H,1,9-16H2,2-8H3/t18-,19+,20+,21-,23+,24+,25-,27+,28+,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,11R,11aS,11bS,12R,13aR,13bR)-11,12-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 456.36 13969547 BXGC0016551 prostratin C22H30O6 BOJKFRKNLSCGHY-UHFFFAOYSA-N OCC1=CC2C3C(C3(C)C)(OC(=O)C)CC(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3 390.2 4962 86433 BXGC0016552 Brandisianin C C22H22O7 NIJHLDLKJBWHOF-UHFFFAOYSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)cc(c2CC=C(C)C)O)OC InChI=1S/C22H22O7/c1-11(2)5-6-12-15(23)8-17(25)20-21(26)14(10-29-22(12)20)13-7-19(28-4)16(24)9-18(13)27-3/h5,7-10,23-25H,6H2,1-4H3 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 398.14 24763482 CHEMBL403122 BXGC0016553 erucic acid C22H42O2 DPUOLQHDNGRHBS-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+ (E)-docos-13-enoic acid 338.32 5282772 BXGC0016554 Homomangiferin C20H20O12 JQXQSODWXYOXRX-DPZUNCSASA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)c2c(o3)cc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H20O12/c1-29-11-4-10-13(14(24)6-2-7(22)8(23)3-9(6)30-10)16(26)19(11)32-20-18(28)17(27)15(25)12(5-21)31-20/h2-4,12,15,17-18,20-23,25-28H,5H2,1H3/t12-,15-,17+,18-,20+/m1/s1 1,6,7-trihydroxy-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 452.1 5318081 BXGC0016555 6-Epi-Clusianone C33H42O4 JXKKYQPCNJMAHZ-DZMJNENTSA-N CC(=CC[C@]12C[C@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccccc1)CC=C(C)C)(C)C)C InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,35H,15,18-20H2,1-8H3/t25-,32-,33+/m0/s1 502.31 CHEMBL1629877 BXGC0016556 Nodososide C12H17NO3 IYMMESGOJVNCKV-FFFFSGIJSA-N O[C@H](c1ccc(c(c1)O)O)C1CCCCN1 InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9?,12-/m1/s1 4-[(R)-hydroxy(piperidin-2-yl)methyl]benzene-1,2-diol 223.12 10198398 BXGC0016557 n.a C46H91NO6 WMSTYORGQUJTHV-IAZNAPCKSA-N CCCCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@@H](N=C([C@@H](CCCCCCCCCCCCCCCC)O)O)CO)O)O)O InChI=1S/C46H91NO6/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-42(49)45(52)39-44(51)41(40-48)47-46(53)43(50)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h31,33,41-45,48-52H,3-30,32,34-40H2,1-2H3,(H,47,53)/b33-31+/t41-,42-,43+,44-,45+/m0/s 753.68 BXGC0016558 Malonylastragaloside I C48H74O19 BNTPSXOHFWUAIB-UCTCECGMSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)CC(=O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H74O19/c1-22(50)61-36-27(63-32(55)17-31(53)54)20-60-41(37(36)62-23(2)51)66-29-11-13-48-21-47(48)15-14-44(7)38(46(9)12-10-30(67-46)43(5,6)59)24(52)18-45(44,8)28(47)16-25(39(48)42(29,3)4)64-40-35(58)34(57)33(56)26(19-49)65-40/h24-30,33-41,49,52, 954.48 50917280 BXGC0016559 (2R)-2alpha-(3-Hydroxy-4-methoxyphenyl)-5-(beta-D-glucopyranosyloxy)-6-methyl-3,4-dihydro-2H-1-benzopyran-3alpha,7-diol C23H28O11 SGIJABSMVMEZHL-GHWJUWFCSA-N OC[C@H]1O[C@@H](Oc2c3C[C@@H](O)[C@H](Oc3cc(c2C)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-9-12(25)7-16-11(21(9)34-23-20(30)19(29)18(28)17(8-24)33-23)6-14(27)22(32-16)10-3-4-15(31-2)13(26)5-10/h3-5,7,14,17-20,22-30H,6,8H2,1-2H3/t14-,17-,18-,19+,20-,22-,23+/m1/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 480.16 11081337 BXGC0016560 Glutinosone C14H20O2 AUWWCTMETLOZSD-HEQLZXTPSA-N CC(=C)[C@@H]1CCC2=CC(=O)[C@@H]([C@H]([C@@H]2C1)C)O InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1 (3R,4S,4aS,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one 220.15 442371 BXGC0016561 n.a C10H18O2 HLVIHBJQDKVEAL-WHQQTDPMSA-N O[C@@H]1C[C@@]2(C([C@H]1C[C@H]2O)(C)C)C InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10-/m0/s1 170.13 BXGC0016562 n.a C41H32O28 RQCWVRZKLJDIFK-UEMQHOQISA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c5c4[C@H]([C@@H](C(=O)O[C@@H]2[C@@H](OC(=O)c2c4[C@H]1[C@H](O)C(=O)Oc4c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)CC(=O)O)[C@H](O)C(=O)O5)O InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)50)34(55)69-41-33-32-29(64-37(58)11(5-18(46)47)21-23-10(36(57)68-33)4-16(45)26(52)31(23)66-40(61)28(21)54)17(63-41)7-62-35(56)9-3-15(44)25(51)30-22(9)20(27(53)39(60)65-30)12(6-19(48)49)38(59)67-32/h1-4,11-12,17, 972.11 BXGC0016563 Cordifolioidyne B C20H28O8 SEILEXLUXQOARF-PRANTESUSA-N OCCCCC(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C=C/C#CC#C/C=C/CO InChI=1S/C20H28O8/c21-12-8-5-3-1-2-4-6-10-15(11-7-9-13-22)27-20-19(26)18(25)17(24)16(14-23)28-20/h5-6,8,10,15-26H,7,9,11-14H2/b8-5+,10-6+/t15?,16-,17-,18+,19-,20-/m1/s1 (2R,3R,4S,5S,6R)-2-[(6E,12E)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 396.18 24787197 BXGC0016564 n.a C43H62O23 GCVHEYYKXYZLNQ-SHILESBBSA-N OC[C@H]([C@@H]1C[C@H]([C@@H]([C@H]1COC(=O)C[C@H]1C(=CO[C@H](/C/1=C/C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)C(=O)OC)C)OC(=O)C[C@@H]1C(=CO[C@@H](/C/1=C/C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O)C InChI=1S/C43H62O23/c1-6-19-22(25(38(55)56)15-60-40(19)65-42-36(53)34(51)32(49)28(12-45)63-42)10-31(48)62-27-8-21(17(3)11-44)24(18(27)4)14-59-30(47)9-23-20(7-2)41(61-16-26(23)39(57)58-5)66-43-37(54)35(52)33(50)29(13-46)64-43/h6-7,15-18,21-24,27-29,32-37,40 946.37 BXGC0016565 Mulberrofuran M C34H22O10 YZGCRYQEDYGFIA-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)Oc1cc(cc2c1C1C(O2)C2=CC(C1=O)(C)Oc1c2ccc(c1)O)c1oc2c(c1)ccc(c2)O InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-14,30-31,35-38H,1H3 590.12 5319928 BXGC0016566 n.a C30H52O RMJFLLNTYHPWAA-UKHCYQCCSA-N O[C@@H]1CCC([C@H]2[C@H]1[C@@]1(C)CC[C@@]3([C@@]([C@H]1CC2)(C)CC[C@@]1([C@@H]3CC(C)(C)CC1)C)C)(C)C InChI=1S/C30H52O/c1-25(2)13-14-27(5)15-17-29(7)22-10-9-20-24(21(31)11-12-26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28+,29+,30+/m1/s1 428.4 BXGC0016567 (E)-1-(4-Nitrophenyl)-3-Thiophen-2-Ylprop-2-En-1-One C13H9NO3S QZLINQZBUKTXIZ-BQYQJAHWSA-N O=C(c1ccc(cc1)N(=O)=O)/C=C/c1cccs1 InChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+ (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one 259.03 5377530 CHEMBL1288971 BXGC0016568 pabulenol C16H14O5 BVMOMQJYQYBMKL-GFCCVEGCSA-N O=c1ccc2c(o1)cc1c(c2OC[C@H](C(=C)C)O)cco1 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m1/s1 4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one 286.08 3009225 BXGC0016569 8alpha-(1-Formylethenyl)-3,4,4aalpha,5,6,7,8,8abeta-octahydro-4beta-hydroxy-5alpha-methyl-7-oxo-2-naphthoic acid C15H18O5 HOMBCMTVOCZMMX-WUTMKBSZSA-N O=CC(=C)[C@H]1C(=O)C[C@H]([C@H]2[C@H]1C=C(C[C@H]2O)C(=O)O)C InChI=1S/C15H18O5/c1-7-3-11(17)14(8(2)6-16)10-4-9(15(19)20)5-12(18)13(7)10/h4,6-7,10,12-14,18H,2-3,5H2,1H3,(H,19,20)/t7-,10-,12-,13+,14-/m1/s1 (4R,4aS,5R,8S,8aR)-4-hydroxy-5-methyl-7-oxo-8-(3-oxoprop-1-en-2-yl)-4,4a,5,6,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid 278.12 101625530 BXGC0016570 Vitetrifolin G C20H32O2 CYPPFALFRDZTNG-NBHCPLFVSA-N C=CC(CC[C@]1(C)[C@H](C)[C@@H](O)C=C2C1=CCCC2(C)C)(O)C InChI=1S/C20H32O2/c1-7-19(5,22)11-12-20(6)14(2)17(21)13-16-15(20)9-8-10-18(16,3)4/h7,9,13-14,17,21-22H,1,8,10-12H2,2-6H3/t14-,17+,19?,20-/m1/s1 (2S,3S,4R)-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-2,3,6,7-tetrahydronaphthalen-2-ol 304.24 10892069 CHEMBL2436604 BXGC0016571 Prenyletin C14H14O4 AWEFUQDNSBBNCR-UHFFFAOYSA-N CC(=CCOc1cc2oc(=O)ccc2cc1O)C InChI=1S/C14H14O4/c1-9(2)5-6-17-13-8-12-10(7-11(13)15)3-4-14(16)18-12/h3-5,7-8,15H,6H2,1-2H3 6-hydroxy-7-(3-methylbut-2-enoxy)chromen-2-one 246.09 3873459 CHEMBL607536 BXGC0016572 n.a C27H32O11 MDKYYFBRCUVEAN-ITOZWUGLSA-N COc1ccc(cc1)c1oc2c(CCC(O)(C)C)c(O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C27H32O11/c1-12-19(30)21(32)22(33)26(36-12)38-25-20(31)18-17(29)11-16(28)15(9-10-27(2,3)34)24(18)37-23(25)13-5-7-14(35-4)8-6-13/h5-8,11-12,19,21-22,26,28-30,32-34H,9-10H2,1-4H3/t12-,19-,21+,22+,26-/m1/s1 532.19 BXGC0016573 n.a C15H20O5 ZSOYDVICJGNUTP-NXRJXUGASA-N C[C@H]1C(=O)O[C@H]2[C@@H]1CC[C@@](C1=C2[C@@](C)(O)CC1=O)(C)O InChI=1S/C15H20O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-8,12,18-19H,4-6H2,1-3H3/t7-,8-,12+,14-,15+/m1/s1 280.13 BXGC0016574 n.a C27H30O10 NGMYNFJANBHLKA-JOZACINJSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27+/m0/s1 514.18 BXGC0016575 picroside II C23H28O13 AKNILCMFRRDTEY-NUGKWEEESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxy-3-methoxybenzoate 512.15 11944602 CHEMBL510404 BXGC0016576 laxogenin C27H42O4 WOJKRRDDERNLBU-IOKNOJCOSA-N CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC(=O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15?,16-,17-,18+,19-,20-,21+,23-,24-,25+,26-,27+/m0/s1 430.31 90450918 BXGC0016577 Casteloside B C26H38O13 NXZXPYYKGQCDRO-CXGAXAQUSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@]4(O)OC[C@]52[C@@H](C3)OC(=O)[C@@H]([C@H]5[C@H]([C@H]4O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H38O13/c1-8-4-11(37-22-18(31)17(30)15(28)12(6-27)38-22)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)16(29)21(34)39-13/h4,9-20,22-23,27-33,35H,5-7H2,1-3H3/t9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20-,22-,23-,24-,25+,26+/m1/s1 558.23 101634584 BXGC0016578 n.a C20H36N2O17 STHHNNUYQQUJGY-KQYPMAIESA-N OC[C@H]1O[C@@H](OCN=N(=O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C20H36N2O17/c1-22(33)21-5-35-19-16(32)17(11(27)7(3-24)37-19)39-20-15(31)13(29)10(26)8(38-20)4-34-18-14(30)12(28)9(25)6(2-23)36-18/h6-20,23-32H,2-5H2,1H3/t6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1 [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethylimino-methyl-oxidoazanium 576.2 22524408 BXGC0016579 atripliside B C28H34O15 QUQPHWDTPGMPEX-UNZJSITISA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC1O[C@H](CO[C@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1 (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 610.19 53477767 BXGC0016580 cis-isohumulone C21H30O5 QARXXMMQVDCYGZ-YCRPNKLZSA-N CC(CC(=O)C1=C(O)[C@]([C@H](C1=O)CC=C(C)C)(O)C(=O)CC=C(C)C)C InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1 (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one 362.21 58473850 BXGC0016581 14-acetylandrographolide C22H32O6 BIBPDMPNXWHNPK-UUASQNMZSA-N OCC1(C)C(O)CCC2(C1CCC(=C)C2C/C=C\1/C(COC1=O)OC(=O)C)C InChI=1S/C22H32O6/c1-13-5-8-18-21(3,10-9-19(25)22(18,4)12-23)16(13)7-6-15-17(28-14(2)24)11-27-20(15)26/h6,16-19,23,25H,1,5,7-12H2,2-4H3/b15-6- [(4Z)-4-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate 392.22 71589914 BXGC0016582 n.a C31H48O6 UJPRDCNDXGXVAD-OAUKSWPRSA-N O=C[C@H]1[C@H](C(=O)C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC InChI=1S/C31H48O6/c1-9-28(5)12-10-13-29(6)23(28)11-14-30(7)24(29)16-26(37-20(4)35)31(8)21(17-32)27(18(2)33)22(15-25(30)31)36-19(3)34/h17,21-27H,9-16H2,1-8H3/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+/m0/s1 516.35 BXGC0016583 lupenyl palmitate C46H80O2 BWXDHBQGBNPJMN-VBHWJLTNSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36+,37-,38+,39-,41+,43+,44-,45+,46+/m0/s1 [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate 664.62 161739 BXGC0016584 GFMJTKMWLNEZHB-WCBMZHEXSA-N C10H14O2 GFMJTKMWLNEZHB-WCBMZHEXSA-N OCC1=CC(=O)[C@@]2([C@H]1C2)C(C)C InChI=1S/C10H14O2/c1-6(2)10-4-8(10)7(5-11)3-9(10)12/h3,6,8,11H,4-5H2,1-2H3/t8-,10+/m0/s1 (1R,5S)-4-(hydroxymethyl)-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one 166.1 92466631 BXGC0016585 n.a C25H18O13 DGMDECJODXVYFT-SBEIQJPNSA-N COC1=CC(=O)c2c(C1=O)c(O)c1c(c2O)[C@H]([C@@]2(O1)Oc1c(O)c3c(cc1[C@H]([C@@H]2O)O)cc(oc3=O)C)O InChI=1S/C25H18O13/c1-6-3-7-4-8-15(27)23(33)25(37-20(8)18(30)11(7)24(34)36-6)22(32)14-17(29)12-9(26)5-10(35-2)16(28)13(12)19(31)21(14)38-25/h3-5,15,22-23,27,29-33H,1-2H3/t15-,22-,23+,25+/m1/s1 526.07 BXGC0016586 5-formyl-8-hydroxy-3-methyl-3,4-dihydroisocoumarin C11H10O4 PTNGWSBREHHWFF-ZCFIWIBFSA-N O=Cc1ccc(c2c1C[C@@H](C)OC2=O)O InChI=1S/C11H10O4/c1-6-4-8-7(5-12)2-3-9(13)10(8)11(14)15-6/h2-3,5-6,13H,4H2,1H3/t6-/m1/s1 (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde 206.06 44577733 CHEMBL450534 BXGC0016587 hedychilactone B C20H30O3 NMJUQUGTCLZQRB-AESBGGPPSA-N C=C1C[C@@H](O)[C@@H]2[C@@](C1C/C=C/1\CCOC1=O)(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15?,16-,17+,20+/m1/s1 (3E)-3-[2-[(4R,4aS,8aS)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one 318.22 102463323 BXGC0016588 (1R,2R)-1-(4-Methoxyphenyl)-2-(beta-D-glucopyranosyloxy)-1-propanol C16H24O8 JYWSARFDLXXOHT-VYHCSFOGSA-N OC[C@H]1O[C@@H](O[C@@H]([C@@H](c2ccc(cc2)OC)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11-,12+,13-,14+,15-,16-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 344.15 10958867 BXGC0016589 n.a C28H36O10 ZIKZPLSIAVHITA-HNABCYPOSA-N OC(=O)C[C@H]([C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1ccoc1)C)C)C(O)(C)C)OC(=O)C InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17+,19-,21+,22-,25+,26-,27+,28-/m1/s1 532.23 BXGC0016590 1,2-Dimethyl-1-cyclooctene C10H18 SFGYZTPBAOYZTF-KTKRTIGZSA-N CC1=C(C)CCCCCC1 InChI=1S/C10H18/c1-9-7-5-3-4-6-8-10(9)2/h3-8H2,1-2H3/b10-9- (1Z)-1,2-dimethylcyclooctene 138.14 5362808 BXGC0016591 anemarsaponin B C45H74O18 ROHLIYKWVMBBFX-JOJGKSKXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1 902.49 71307555 BXGC0016592 n.a C25H32O8 QDFFZLGRZWFWKQ-BVLUCXKNSA-N OC[C@H]1O[C@@H](Oc2cc3CCCC[C@H](O)CCc4ccc(Oc(c2)c3)cc4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-20-12-16-3-1-2-4-17(27)8-5-15-6-9-18(10-7-15)31-19(11-16)13-20/h6-7,9-13,17,21-30H,1-5,8,14H2/t17-,21+,22+,23-,24+,25+/m0/s1 460.21 BXGC0016593 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3,6,8-Trimethoxychromen-4-One C18H16O9 AOOSHVWNBJZOEH-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC InChI=1S/C18H16O9/c1-24-16-11(21)10-12(22)17(25-2)14(7-4-5-8(19)9(20)6-7)27-15(10)18(26-3)13(16)23/h4-6,19-21,23H,1-3H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one 376.08 5386962 CHEMBL307373 BXGC0016594 Odorine C18H24N2O2 KZAOEMMZRGEBST-IXVOVUJJSA-N CC[C@@H](C(=N[C@H]1CCCN1C(=O)/C=C/c1ccccc1)O)C InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t14-,16+/m0/s1 (2S)-2-methyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide 300.18 23242585 CHEMBL521297 BXGC0016595 Kanzonol Y C25H30O5 DKIYWPRXYDNQFG-XMMPIXPASA-N CC(=CCc1cc(ccc1O)C[C@H](C(=O)c1cc(CC=C(C)C)c(cc1O)O)O)C InChI=1S/C25H30O5/c1-15(2)5-8-18-11-17(7-10-21(18)26)12-24(29)25(30)20-13-19(9-6-16(3)4)22(27)14-23(20)28/h5-7,10-11,13-14,24,26-29H,8-9,12H2,1-4H3/t24-/m1/s1 (2R)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one 410.21 10001604 50441623 CHEMBL2437363 BXGC0016596 Bidentatoside II C40H62O13 FDBQAHJAKLTDEC-UBBKOKMRSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H](C(=O)O)OCC(=O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H62O13/c1-35(2)14-16-40(34(49)53-32-30(46)29(45)28(44)23(19-41)51-32)17-15-38(6)21(22(40)18-35)8-9-25-37(5)12-11-26(52-33(31(47)48)50-20-27(42)43)36(3,4)24(37)10-13-39(25,38)7/h8,22-26,28-30,32-33,41,44-46H,9-20H2,1-7H3,(H,42,43)(H,47,48)/t22- (2S)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)acetic acid 750.42 101129998 BXGC0016597 Pulcherrin M C27H32O6 CUJCPWPCTMMLKM-VZQLVDNXSA-N O=C(c1ccccc1)O[C@@H]1C[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)[C@](C)(CCC2)C(=O)O)C InChI=1S/C27H32O6/c1-16-18-10-13-32-21(18)15-20-19(16)14-22(33-23(28)17-8-5-4-6-9-17)27(31)25(20,2)11-7-12-26(27,3)24(29)30/h4-6,8-10,13,16,19-20,22,31H,7,11-12,14-15H2,1-3H3,(H,29,30)/t16-,19-,20-,22+,25+,26+,27-/m0/s1 (4S,4aS,5R,6aS,7R,11aS,11bR)-5-benzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 452.22 54597569 BXGC0016598 3-O-ethylascorbic acid C8H12O6 ZGSCRDSBTNQPMS-UJURSFKZSA-N CCOC1=C(O)C(=O)O[C@@H]1[C@H](CO)O InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1 (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2H-furan-5-one 204.06 150736 BXGC0016599 4-Cyclopentene-1,3-Dione C5H4O2 MCFZBCCYOPSZLG-UHFFFAOYSA-N O=C1C=CC(=O)C1 InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 cyclopent-4-ene-1,3-dione 96.02 70258 CHEMBL224231 BXGC0016600 n.a C37H34O16 AGYIZATXFMHIHY-MDTUWVLQSA-N COc1cc(ccc1OC(=O)C)[C@H]1Oc2c([C@@H]1COC(=O)C)cc(cc2OC(=O)C)[C@@H]1Oc2cc(OC(=O)C)cc(c2C(=O)[C@@H]1OC(=O)C)OC(=O)C InChI=1S/C37H34O16/c1-16(38)46-15-26-25-10-23(12-31(50-20(5)42)36(25)53-34(26)22-8-9-27(48-18(3)40)28(11-22)45-7)35-37(51-21(6)43)33(44)32-29(49-19(4)41)13-24(47-17(2)39)14-30(32)52-35/h8-14,26,34-35,37H,15H2,1-7H3/t26-,34+,35-,37-/m0/s1 734.18 BXGC0016601 n.a C25H34O7 NEPDHJLHSDTJJL-KUVRGLCNSA-N C/C=C(\C(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@@H](OC(=O)[C@@]32O[C@@H]3CCC([C@@H]1O)(C)C)c1cocc1)/C InChI=1S/C25H34O7/c1-6-14(2)22(27)30-19-11-15(3)17-12-18(16-8-10-29-13-16)31-23(28)25(17)20(32-25)7-9-24(4,5)21(19)26/h6,8,10,13,15,17-21,26H,7,9,11-12H2,1-5H3/b14-6-/t15-,17+,18-,19+,20-,21-,25+/m1/s1 446.23 BXGC0016602 Tylophorine C24H27NO4 SSEUDFYBEOIWGF-CQSZACIVSA-N COc1cc2c3C[C@H]4CCCN4Cc3c3c(c2cc1OC)cc(c(c3)OC)OC InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m1/s1 (13aR)-2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine 393.19 10883727 CHEMBL258137 BXGC0016603 3alpha-hydroxyilicic acid C15H24O4 SVUDFAVZLCGQAU-FPVZYODXSA-N C=C([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)[C@@H](CC2)O)C)C(=O)O InChI=1S/C15H24O4/c1-9(13(17)18)10-4-6-14(2)7-5-12(16)15(3,19)11(14)8-10/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/t10-,11-,12-,14+,15+/m1/s1 2-[(2R,4aS,7R,8S,8aR)-7,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid 268.17 23246193 CHEMBL510334 BXGC0016604 n.a C15H26O PZKNYJWHOZUWDF-OSRDXIQISA-N C[C@@]12CCC[C@@H]3[C@@H]2[C@@](CCC1)(C)OC3(C)C InChI=1S/C15H26O/c1-13(2)11-7-5-8-14(3)9-6-10-15(4,16-13)12(11)14/h11-12H,5-10H2,1-4H3/t11-,12+,14-,15+/m1/s1 222.2 BXGC0016605 1-Methoxyanthraquinone C15H10O3 CQGDBBBZCJYDRY-UHFFFAOYSA-N COc1cccc2c1C(=O)c1c(C2=O)cccc1 InChI=1S/C15H10O3/c1-18-12-8-4-7-11-13(12)15(17)10-6-3-2-5-9(10)14(11)16/h2-8H,1H3 1-methoxyanthracene-9,10-dione 238.06 6707 BXGC0016606 n.a C20H26O6 LPDOLIVBSRFDNT-OYGONXEOSA-N C[C@@H]1C[C@H](O)C(=O)C(C)(C)CC[C@H]2[C@]3([C@H]1C[C@@H](OC3=O)c1ccoc1)O2 InChI=1S/C20H26O6/c1-11-8-14(21)17(22)19(2,3)6-4-16-20(26-16)13(11)9-15(25-18(20)23)12-5-7-24-10-12/h5,7,10-11,13-16,21H,4,6,8-9H2,1-3H3/t11-,13+,14+,15-,16+,20+/m1/s1 362.17 BXGC0016607 Corossoline C35H64O6 GBNCDYGXXWZSAO-YZDQYAEISA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1 (2S)-4-[(8R,13R)-8,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 580.47 11071966 50004703 CHEMBL445024 BXGC0016608 HPPA C9H8O4 PNYWALDMLUDDTA-UHFFFAOYSA-N Oc1cccc(c1)CC(=O)C(=O)O InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) 3-(3-hydroxyphenyl)-2-oxopropanoic acid 180.04 5318321 BXGC0016609 n.a C15H26O HVAVUZLEYSAYGE-NZBPQXDJSA-N C[C@H]1CCC[C@@]2([C@]31C[C@@H](C(O3)(C)C)CC2)C InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14-,15+/m0/s1 222.2 BXGC0016610 Abyssinone-Vi-4-O-Methyl Ether C26H30O4 AHQPCANDOCWXDN-MDWZMJQESA-N COc1c(CC=C(C)C)cc(cc1CC=C(C)C)/C=C/C(=O)c1ccc(cc1O)O InChI=1S/C26H30O4/c1-17(2)6-9-20-14-19(15-21(26(20)30-5)10-7-18(3)4)8-13-24(28)23-12-11-22(27)16-25(23)29/h6-8,11-16,27,29H,9-10H2,1-5H3/b13-8+ (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one 406.21 11995582 50241807 CHEMBL470865 BXGC0016611 Fukanefurochromone D C24H28O5 NKADAHGDGPLCME-QIVXTBRYSA-N C/C(=C/C(=O)C=C(C)C)/CCC[C@]1(C)Oc2c([C@H]1C)c(=O)c1c(o2)cc(cc1)O InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(27)19-9-8-17(25)13-20(19)28-23(21)29-24/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24+/m1/s1 396.19 11953542 CHEMBL516304 BXGC0016612 Tianshic acid C18H34O5 YFCZLXRIKFCQFU-BUHFOSPRSA-N CCCCCCC(C(/C=C/C(CCCCCCC(=O)O)O)O)O InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ (E)-8,11,12-trihydroxyoctadec-9-enoic acid 330.24 5321949 CHEMBL2271639 BXGC0016613 n.a C32H48O7 ANYPZCNLESADPC-YSIKHNLRSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)C[C@H]3O)[C@@H]1C[C@H](O[C@H]1O)[C@@H]1OC1(C)C)(C)CCC(=O)C2(C)C InChI=1S/C32H48O7/c1-16(33)37-24-14-22-28(2,3)23(35)11-12-30(22,6)25-19(34)15-31(7)18(9-10-21(31)32(24,25)8)17-13-20(38-27(17)36)26-29(4,5)39-26/h10,17-20,22,24-27,34,36H,9,11-15H2,1-8H3/t17-,18-,19+,20-,22-,24+,25+,26-,27+,30-,31-,32+/m0/s1 544.34 BXGC0016614 7-Methoxy-3,7-dimethyloctanal C11H22O2 IDWULKZGRNHZNR-UHFFFAOYSA-N O=CCC(CCCC(OC)(C)C)C InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3 7-methoxy-3,7-dimethyloctanal 186.16 19223 CHEMBL3189093 BXGC0016615 3-hexenyl pentanoate C11H20O2 XPFTVTFOOTVHIA-UHFFFAOYSA-N CCCCC(=O)OCCC=CCC InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3 hex-3-enyl pentanoate 184.15 92573 BXGC0016616 Scopoline C8H13NO2 MEGPURSNXMUDAE-RLMOJYMMSA-N CN1[C@H]2C[C@H]3C[C@@H]1[C@@H]([C@H]2O)O3 InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1 155.09 25084503 BXGC0016617 Chellol C13H10O5 QBZKHNHPZMJJJI-UHFFFAOYSA-N COc1c2c(=O)cc(oc2cc2c1cco2)CO InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3 7-(hydroxymethyl)-4-methoxyfuro[3,2-g]chromen-5-one 246.05 164613 BXGC0016618 n.a C20H32O3 NXPBEWQMSGGADR-XPYIYTLYSA-N C/C=C(\C(=O)O[C@@H]1C=C(C)[C@]2([C@H]([C@]1(O)C(C)C)CCCC2)C)/C InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m1/s1 320.24 BXGC0016619 n.a C21H30O8 TUGWHBZURNWRDG-NXVFCBQXSA-N OC[C@@H]1O[C@H](OCCc2c(C)cc3c(c2C)C(=O)C([C@H]3O)(C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18-,20-/m0/s1 410.19 BXGC0016620 n.a C16H22O9 NAYHLKDRMPJNHH-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2)OC)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O9/c1-7(18)12-9(22-2)4-8(5-10(12)23-3)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,6H2,1-3H3/t11-,13-,14+,15-,16-/m1/s1 358.13 BXGC0016621 n.a C19H22O7 GMSMVOUFZZKNQQ-FPIBAHAOSA-N O=C/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/COC(=O)C)OC(=O)C InChI=1S/C19H22O7/c1-11-18-16(25-13(3)22)8-15(10-24-12(2)21)6-4-5-14(9-20)7-17(18)26-19(11)23/h6-7,9,16-18H,1,4-5,8,10H2,2-3H3/b14-7+,15-6-/t16-,17+,18+/m0/s1 362.14 BXGC0016622 2'-O-Methylbroussonin C C21H26O3 TXWULZGRVGVEDI-UHFFFAOYSA-N COc1cc(O)ccc1CCCc1ccc(c(c1)CC=C(C)C)O InChI=1S/C21H26O3/c1-15(2)7-9-18-13-16(8-12-20(18)23)5-4-6-17-10-11-19(22)14-21(17)24-3/h7-8,10-14,22-23H,4-6,9H2,1-3H3 4-[3-(4-hydroxy-2-methoxyphenyl)propyl]-2-(3-methylbut-2-enyl)phenol 326.19 10958364 CHEMBL463254 BXGC0016623 Perseal F C18H18O5 OVHWQVPIATURGO-BTDLBPIBSA-N COc1cc(C=O)cc2c1O[C@@H]([C@H]2C)c1ccc(c(c1)O)OC InChI=1S/C18H18O5/c1-10-13-6-11(9-19)7-16(22-3)18(13)23-17(10)12-4-5-15(21-2)14(20)8-12/h4-10,17,20H,1-3H3/t10-,17-/m0/s1 (2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde 314.12 10335768 CHEMBL459216 BXGC0016624 n.a C17H23NO7S HMXLIRAHSHWREJ-SQSOSVTJSA-N COC(=NCc1ccc(cc1)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C)S InChI=1S/C17H23NO7S/c1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)/t9-,13-,14-,15-,16-/m1/s1 385.12 BXGC0016625 Perrotettin F C28H26O5 QFNWXQOYUAXUAF-UHFFFAOYSA-N Oc1cccc(c1)CCc1ccc(cc1)Oc1cc(CCc2cccc(c2)O)cc(c1O)O InChI=1S/C28H26O5/c29-23-5-1-3-20(15-23)8-7-19-11-13-25(14-12-19)33-27-18-22(17-26(31)28(27)32)10-9-21-4-2-6-24(30)16-21/h1-6,11-18,29-32H,7-10H2 5-[2-(3-hydroxyphenyl)ethyl]-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,2-diol 442.18 11953464 CHEMBL458920 BXGC0016626 Jolkinolide C C20H24O3 SWWKODHNRHEPJJ-QRWLVFNGSA-N O=C1Oc2c(C1=C)c(O)c1c(c2)[C@]2(C)CCCC([C@H]2CC1)(C)C InChI=1S/C20H24O3/c1-11-16-14(23-18(11)22)10-13-12(17(16)21)6-7-15-19(2,3)8-5-9-20(13,15)4/h10,15,21H,1,5-9H2,2-4H3/t15-,20+/m1/s1 (4aR,11bR)-7-hydroxy-4,4,11b-trimethyl-8-methylidene-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-9-one 312.17 102356329 BXGC0016627 n.a C30H50O2 XZRDCSZHJNNFFD-GSZUHYBZSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)C[C@@H](O)[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)18-24(32)30(8)23-17-25(2,3)13-14-26(23,4)15-16-29(22,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26+,27+,28-,29+,30+/m0/s1 442.38 BXGC0016628 n.a C25H28O6 LDTUOQZIWNHMNQ-NRIGLSGDSA-N C=C[C@](CC/C=C(/C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1c(C2=O)cccc1)\C)(O)C InChI=1S/C25H28O6/c1-6-25(5,29)13-9-10-15(2)23(28)30-19-14-18-20(26)16-11-7-8-12-17(16)21(27)22(18)31-24(19,3)4/h6-8,10-12,19,29H,1,9,13-14H2,2-5H3/b15-10+/t19-,25-/m1/s1 424.19 BXGC0016629 n.a C10H16 ORILYTVJVMAKLC-YNFQOJQRSA-N C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+ 136.13 DB03627 ADM BXGC0016630 n.a C15H22O4 WSMKPZGGGQUUQW-HAJOPNNUSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@H]1[C@H]([C@@](C2)(C)O)CC[C@@]1(C)O InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10-,11+,12-,14-,15+/m1/s1 266.15 BXGC0016631 Eupteleasaponin VIII C35H56O10 RURLMSMNDYHZBE-INNUVBSBSA-N OC[C@H]1O[C@@H](OC[C@@]2(C)[C@@H](O)CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](CC2)(C)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H56O10/c1-30(43)12-14-35(29(41)42)15-13-33(4)19(20(35)16-30)6-7-23-31(2)10-9-24(37)32(3,22(31)8-11-34(23,33)5)18-44-28-27(40)26(39)25(38)21(17-36)45-28/h6,20-28,36-40,43H,7-18H2,1-5H3,(H,41,42)/t20-,21+,22+,23+,24-,25+,26-,27+,28+,30+,31-,32+, (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 636.39 101720864 BXGC0016632 neoeriocitrin C27H32O15 OBKKEZLIABHSGY-BEDUMGIKSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one 596.17 91873173 BXGC0016633 5,9-epi-7,8-didehydropenstemoside C17H24O11 WUZGENDUAYSYJW-GCMSAENLSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@]3([C@@H]2C(=C[C@H]3O)C)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h3,5,8-13,15-16,18-22,24H,4H2,1-2H3/t8-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1 methyl (1S,4aS,5R,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 404.13 11338644 CHEMBL517923 BXGC0016634 [(S)-3,7-Dimethyl-6-octenyl]beta-D-glucopyranoside C16H30O6 BGAILLKFXBSPRD-RCZWDNKTSA-N OC[C@H]1O[C@@H](OCC[C@H](CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3/t11-,12+,13+,14-,15+,16+/m0/s1 (2R,3R,4S,5S,6R)-2-[(3S)-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 318.2 101854158 BXGC0016635 (?)-Agathisflavone-4''',7-dimethyl ether C32H22O10 DBTOGCSZILHERQ-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O)O)c1ccc(cc1)O InChI=1S/C32H22O10/c1-39-18-9-5-16(6-10-18)24-12-21(36)27-19(34)11-20(35)29(32(27)42-24)30-25(40-2)14-26-28(31(30)38)22(37)13-23(41-26)15-3-7-17(33)8-4-15/h3-14,33-35,38H,1-2H3 5,7-dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-methoxyphenyl)chromen-4-one 566.12 102115496 BXGC0016636 n.a C35H58O6 VWDLOXMZIGUBKM-IBPJKQSTSA-N CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/t21-,22-,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34+,35-/m1/s1 574.42 BXGC0016637 6-Methoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-7-Ol C11H15NO2 FELOSQQXIHRUSH-UHFFFAOYSA-N COc1cc2CCN(Cc2cc1O)C InChI=1S/C11H15NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-6,13H,3-4,7H2,1-2H3 6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 193.11 280225 50006640 CHEMBL593001 BXGC0016638 n.a C40H56O5 NZEPSBGUXWWWSI-IJXIZJMWSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(\C=C=C1C(C)(C)C[C@@H](C[C@]1(C)O)O)/C InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18-,31-20+/t22-,32+,33+, 616.41 BXGC0016639 cumambrin B C15H20O4 NKXCPQWCIOWQOE-NQHOMTGGSA-N CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(C)O)O InChI=1S/C15H20O4/c1-7-4-5-9-11(7)13-12(8(2)14(17)19-13)10(16)6-15(9,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11+,12-,13-,15-/m1/s1 (3aR,4S,6R,6aR,9aR,9bR)-4,6-dihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one 264.14 9992975 CHEMBL191331 BXGC0016640 2,2-Dimethylbutane C6H14 HNRMPXKDFBEGFZ-UHFFFAOYSA-N CCC(C)(C)C InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 2,2-dimethylbutane 86.11 6403 CHEMBL142735 BXGC0016641 paynantheine C23H28N2O4 JGZKIGWXPPFMRG-CYSPOEIOSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19-/m0/s1 methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 396.2 3037629 BXGC0016642 psi-tectorigenin C16H12O6 UYLQOGTYNFVQQX-UHFFFAOYSA-N COc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one 300.06 5353911 50025622 CHEMBL242741 BXGC0016643 Vincarin C21H24N2O3 RLUORQGMBKDXPO-HAPGVSDASA-N COC(=O)[C@@]12[C@@H]3C[C@]4([C@@H]2O)[C@@H]([C@H]2N3C/C(=C/C)/[C@@H]1C2)Nc1c4cccc1 InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13-,15-,16-,17+,18-,20+,21+/m0/s1 352.18 11870794 BXGC0016644 Licorice glycoside D1 C35H36O15 KDXWZGOCBQGWEB-VSDXDMKDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27-,29-,30+,31-,32+,33-,3 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 696.21 101938906 BXGC0016645 n.a C51H76N8O16S XIRMQYOQMRLRBE-YJPLPRIKSA-N NCCCC[C@@H]1N=C(O)[C@@H](N=C([C@H](N=C([C@@H](COS(=O)(=O)O)OC)O)CCc2ccc(cc2)O)O)[C@@H](C)OC(=O)[C@@H](N=C([C@@H](N(C(=O)[C@@H](N2C(=O)[C@@H](N=C1O)CC[C@H]2O)[C@H](CC)C)C)Cc1ccccc1)O)[C@H](CC)C InChI=1S/C51H76N8O16S/c1-8-29(3)41-51(69)75-31(5)42(57-45(63)36(23-20-32-18-21-34(60)22-19-32)53-47(65)39(73-7)28-74-76(70,71)72)48(66)54-35(17-13-14-26-52)44(62)55-37-24-25-40(61)59(49(37)67)43(30(4)9-2)50(68)58(6)38(46(64)56-41)27-33-15-11-10-12-16-33/h [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]- 1088.51 10558100 BXGC0016646 3-Azabicyclo[3.2.2]nonane C8H15N LICHZOBEUWVYSY-UHFFFAOYSA-N N1CC2CCC(C1)CC2 InChI=1S/C8H15N/c1-2-8-4-3-7(1)5-9-6-8/h7-9H,1-6H2 3-azabicyclo[3.2.2]nonane 125.12 9240 CHEMBL2079064 BXGC0016647 n.a C47H68O14 WCXULYIAZPKYRQ-FOHZVXMDSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C(C4=O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)C(C)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C47H68O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-38,40-44, 856.46 BXGC0016648 kansuiphorin A C54H90O9 ILEDHBXLZDJQHK-VUWDTGPMSA-N CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2C(=O)C3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)C(C(C)C)C)C(=C3)C)[C@@H](CC1([C@H]2C1(C)C)OC(=O)CCCCCCCCCCC)C InChI=1S/C54H90O9/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-44(55)61-37-42-34-43-46-51(8,9)53(46,63-45(56)33-31-29-27-24-19-17-15-13-11-2)36-40(6)52(48(43)58)35-39(5)49(54(52,60)47(42)57)62-50(59)41(7)38(3)4/h34-35,38,40-41,43,46-47,49,57,60H,10-33,36- 882.66 100931240 BXGC0016649 n.a C15H21NO7 VONHIBQETRIZNS-CNJBRALLSA-N COC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C15H21NO7/c1-8-11(17)12(18)13(19)14(22-8)23-10-5-3-9(4-6-10)7-16-15(20)21-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,20)/t8-,11-,12+,13+,14-/m0/s1 methyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamate 327.13 91101122 BXGC0016650 atractylodin C13H10O GRBKWAXRYIITKG-QFMFQGICSA-N C/C=C/C#CC#C/C=C/c1ccco1 InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+ 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan 182.07 5321047 BXGC0016651 n.a C37H54O2 WUYJMVZTZLITRR-KGZCPYAUSA-N CC(=CCC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)c1ccccc1)C)C)C InChI=1S/C37H54O2/c1-25(2)12-11-13-26(3)28-18-20-35(7)30-17-16-29-33(4,5)31(39-32(38)27-14-9-8-10-15-27)19-21-36(29)24-37(30,36)23-22-34(28,35)6/h8-10,12,14-15,26,28-31H,11,13,16-24H2,1-7H3/t26-,28+,29+,30+,31-,34+,35-,36+,37-/m0/s1 530.41 BXGC0016652 Vitetrifolin D C24H38O5 JSGVRMXIAILPPO-FWPWNEHFSA-N C=CC(CC[C@]1(C)[C@H](C)[C@@H](OC(=O)C)[C@H](C2=C1CCCC2(C)C)OC(=O)C)(O)C InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1 [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate 406.27 11015016 CHEMBL2436600 BXGC0016653 ophiopogonin C C46H72O17 MQTJXIHSKXORQL-RFMZWHELSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)OC(=O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C InChI=1S/C46H72O17/c1-19-10-13-46(56-17-19)20(2)32-30(63-46)16-28-26-9-8-24-14-25(59-23(5)47)15-31(45(24,7)27(26)11-12-44(28,32)6)60-43-40(62-42-38(54)36(52)33(49)21(3)57-42)39(34(50)22(4)58-43)61-41-37(53)35(51)29(48)18-55-41/h8,19-22,25-43,48-54H,9-18H2 896.48 90477999 BXGC0016654 (2R,3R)-2-Hydroxycitric acid 5,2-lactone C6H6O7 PFHZIWAVXDSFTB-BBIVZNJYSA-N O=C1O[C@H]([C@@](C1)(O)C(=O)O)C(=O)O InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/t3-,6+/m0/s1 (2R,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid 190.01 101406944 BXGC0016655 Dulcisxanthone C C17H16O7 IBYBLYYHWGTQGI-UHFFFAOYSA-N COc1ccc2c(c1)oc1c(c2=O)c(O)c(c(c1OC)OC)OC InChI=1S/C17H16O7/c1-20-8-5-6-9-10(7-8)24-14-11(12(9)18)13(19)15(21-2)17(23-4)16(14)22-3/h5-7,19H,1-4H3 1-hydroxy-2,3,4,6-tetramethoxyxanthen-9-one 332.09 11522801 BXGC0016656 n.a C26H22O17 VNWHUIOZAYGUGY-KYAUEXFYSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)[C@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O)O InChI=1S/C26H22O17/c27-5-13-18(34)22(20(36)26(40-13)43-23(37)6-1-9(28)16(32)10(29)2-6)42-25(39)8-4-12(31)21-15(8)14-7(24(38)41-21)3-11(30)17(33)19(14)35/h1-3,8,13,18,20,22,26-30,32-36H,4-5H2/t8-,13+,18+,20+,22-,26-/m0/s1 606.09 BXGC0016657 n.a C27H30O5 MGYKBHUJUVNFML-QSJPMNQTSA-N Oc1ccc(cc1)C[C@H](c1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)O)O)C InChI=1S/C27H30O5/c1-15(12-18-4-8-21(28)9-5-18)22-13-19(6-10-23(22)29)26-16(2)17(3)27(32-26)20-7-11-24(30)25(31)14-20/h4-11,13-17,26-31H,12H2,1-3H3/t15-,16+,17+,26-,27+/m1/s1 434.21 BXGC0016658 n.a C20H32O4 WLFLBHYDHMQULZ-LUXNZCAHSA-N OC[C@@H](/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C)O InChI=1S/C20H32O4/c1-13-7-9-17-19(3,10-5-11-20(17,4)18(23)24)15(13)8-6-14(2)16(22)12-21/h6,15-17,21-22H,1,5,7-12H2,2-4H3,(H,23,24)/b14-6+/t15-,16-,17+,19+,20-/m0/s1 336.23 BXGC0016659 phenazine-2,3,7-triol C12H8N2O3 IDKBBGJMQPTZSX-UHFFFAOYSA-N Oc1ccc2c(c1)nc1c(n2)cc(c(c1)O)O InChI=1S/C12H8N2O3/c15-6-1-2-7-8(3-6)14-10-5-12(17)11(16)4-9(10)13-7/h1-5,15-17H 228.05 136162643 BXGC0016660 DAURICHROMENE B C22H30O3 RXKAJVPBSTXEAH-BPARTEKVSA-N CC(=CCCC(=C)C(CC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)O)C InChI=1S/C22H30O3/c1-15(2)7-6-8-17(4)19(23)10-12-22(5)11-9-18-20(24)13-16(3)14-21(18)25-22/h7,9,11,13-14,19,23-24H,4,6,8,10,12H2,1-3,5H3/t19?,22-/m0/s1 (2R)-2-(3-hydroxy-8-methyl-4-methylidenenon-7-enyl)-2,7-dimethylchromen-5-ol 342.22 10043034 CHEMBL487801 BXGC0016661 Aesculioside G C56H88O24 RGTNKIXWAOWJPX-PGBOWDDKSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C56H88O24/c1-11-24(2)46(70)80-45-44(69)56(23-73-25(3)60)27(18-51(45,4)5)26-12-13-31-52(6)16-15-33(53(7,22-59)30(52)14-17-54(31,8)55(26,9)19-32(56)61)76-50-42(78-49-39(67)37(65)35(63)29(21-58)75-49)40(68)41(43(79-50)47(71)72-10)77-48-38(66)36(64)3 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy 1144.57 11804359 CHEMBL3357146 BXGC0016662 m-Digalloyl acid C14H10O9 QEKBODZRCRMMTC-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)Oc1c(O)ccc(c1O)C(=O)O InChI=1S/C14H10O9/c15-7-2-1-6(13(20)21)10(18)12(7)23-14(22)5-3-8(16)11(19)9(17)4-5/h1-4,15-19H,(H,20,21) 2,4-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid 322.03 5316679 BXGC0016663 3,3'-biplumbagin C22H14O6 WZPJBVWIDHOZAY-UHFFFAOYSA-N O=C1C(=C(C(=O)c2c1cccc2O)C1=C(C)C(=O)c2c(C1=O)c(O)ccc2)C InChI=1S/C22H14O6/c1-9-15(21(27)17-11(19(9)25)5-3-7-13(17)23)16-10(2)20(26)12-6-4-8-14(24)18(12)22(16)28/h3-8,23-24H,1-2H3 5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione 374.08 183757 BXGC0016664 Lithocarpdiol C31H52O3 CLDSZABKXIFBNO-GZLSJAAUSA-N OCC1(CCC(CO1)[C@H]1CCC2([C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C(C)C InChI=1S/C31H52O3/c1-20(2)31(19-32)14-9-21(17-34-31)22-10-12-28(6)24-8-7-23-26(3,4)25(33)11-13-29(23)18-30(24,29)16-15-27(22,28)5/h20-25,32-33H,7-19H2,1-6H3/t21?,22-,23?,24?,25+,27-,28?,29-,30+,31?/m1/s1 472.39 5319051 BXGC0016665 n.a C21H20O6 GOHJRUQHKCNWCT-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc2c1c(=O)c(co2)c1ccc(cc1O)O InChI=1S/C21H20O6/c1-11(2)4-6-14-17(24)9-18-19(21(14)26-3)20(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3 368.13 BXGC0016666 n.a C23H24O13 JMFWYRWPJVEZPV-NAUBLBJESA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23-/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 508.12 94858662 BXGC0016667 (Z)-3-hexenyl glucoside C12H22O6 OZIPFYKAIOOVEJ-ODWUMMNUSA-N CC/C=C\CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/b4-3-/t8-,9-,10+,11-,12-/m1/s1 (2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 262.14 5318045 CHEMBL3609350 BXGC0016668 trans-2-Menthenol C10H18O IZXYHAXVIZHGJV-UWVGGRQHSA-N CC([C@@H]1CC[C@@](C=C1)(C)O)C InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10-/m0/s1 (1R,4S)-1-methyl-4-propan-2-ylcyclohex-2-en-1-ol 154.14 122484 BXGC0016669 Senegin II C70H104O32 MNXFXXWQAAMVMW-BNXHROHXSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@]4(C)C(=O)O)O[C@@H]4O[C@ InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74 (2S,3R,4R,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyp 1456.65 11968932 BXGC0016670 n.a C28H48O2 XLZYQCZUAFIJEN-ZLSIYFNSSA-N C[C@@H](CCC[C@H]1Cc2c(O[C@H]1C)c(C)cc(c2C)O)CCC[C@@H](CCCC(C)C)C InChI=1S/C28H48O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-25-18-26-23(6)27(29)17-22(5)28(26)30-24(25)7/h17,19-21,24-25,29H,8-16,18H2,1-7H3/t20-,21-,24+,25+/m1/s1 416.37 BXGC0016671 Leucovorin C20H23N7O7 VVIAGPKUTFNRDU-ABLWVSNPSA-N O=CN1C(CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(O)nc(=N)[nH]2 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 473.17 135403648 CHEMBL1679 BXGC0016672 Taxuspine X C41H50O14 FLBNRACKRBUYNP-VSSQLDOISA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(\[C@H](C[C@@H]1OC(=O)/C=C/c1ccccc1)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C InChI=1S/C41H50O14/c1-22-33(50-25(4)43)19-32-36(52-27(6)45)18-31(21-49-24(3)42)35(55-37(48)17-16-30-14-12-11-13-15-30)20-34(51-26(5)44)23(2)39(53-28(7)46)40(54-29(8)47)38(22)41(32,9)10/h11-18,32-36,40H,19-21H2,1-10H3/b17-16+,31-18+,39-23+/t32-,33-,34-,35- [(1R,2S,3E,5S,7S,8E,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate 766.32 10078885 BXGC0016673 (-)-Variabilin C17H16O5 VVPGAJNPGZZNBM-DLBZAZTESA-N COc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)OC)O InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m0/s1 (6aS,11aS)-3,9-dimethoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-6a-ol 300.1 44428627 BXGC0016674 3beta-Hydroxy-4alpha,14-dimethyl-5alpha-ergosta-8,24(28)-dien-7-one C30H48O2 CHJYKAZVNHSGMF-OOTSOQCUSA-N CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C30H48O2/c1-18(2)19(3)9-10-20(4)22-11-16-30(8)27-23(12-15-29(22,30)7)28(6)14-13-25(31)21(5)24(28)17-26(27)32/h18,20-22,24-25,31H,3,9-17H2,1-2,4-8H3/t20-,21+,22-,24+,25+,28-,29-,30+/m1/s1 (3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one 440.37 15478799 CHEMBL479505 BXGC0016675 ginsenoside F3 C41H70O13 HJRVLGWTJSLQIG-ABNMXWHVSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28 (2S,3R,4S,5S,6R)-2-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] 770.48 46887678 50317544 CHEMBL1095004 BXGC0016676 (+)-Stephacidin A C26H29N3O3 YCWBTRJVYADFLQ-ATANMQQVSA-N O=C1N2CCC[C@]32C[C@@H]2[C@@]1(N=C3O)Cc1c3ccc4c(c3[nH]c1C2(C)C)C=CC(O4)(C)C InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/t18-,25-,26-/m0/s1 431.22 16127922 CHEMBL2042024 BXGC0016677 (6R,7R,9Z,12E)-3,9,12-Pentadecatriene-1-yne-6,7-diol C15H22O2 IAEFGPNTEIJHNJ-BOUWRWNBSA-N CC/C=C/C/C=C\C[C@H]([C@@H](C/C=C/C#C)O)O InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6+,11-9-/t14-,15-/m1/s1 (3E,6R,7R,9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol 234.16 11264813 BXGC0016678 Hernandine B C19H25NO6 UHRGPVJRLXHZFG-LHBSRWJASA-N CO[C@H]1C(O)CC23C4([C@@]1(O)O[C@@H](C4)c1c3c(O)c(cc1)OC)N(C)CC2 InChI=1S/C19H25NO6/c1-20-7-6-17-8-11(21)16(25-3)19(23)18(17,20)9-13(26-19)10-4-5-12(24-2)15(22)14(10)17/h4-5,11,13,16,21-23H,6-9H2,1-3H3/t11?,13-,16-,17?,18?,19-/m0/s1 363.17 6325340 BXGC0016679 7-Tetradecyne C14H26 AFNWSIIBAYUTTL-UHFFFAOYSA-N CCCCCCC#CCCCCCC InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-12H2,1-2H3 tetradec-7-yne 194.2 141979 BXGC0016680 beta-Curcumene C15H24 JXZQZARENYGJMK-CQSZACIVSA-N CC(=CCC[C@H](C1=CCC(=CC1)C)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1 1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene 204.19 14014430 BXGC0016681 Hispidin C13H10O5 SGJNQVTUYXCBKH-HNQUOIGGSA-N Oc1cc(/C=C/c2ccc(c(c2)O)O)oc(=O)c1 InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+ 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one 246.05 54685921 CHEMBL1224512 BXGC0016682 oregonoyl B C34H38O13 QEQBTRZSJZAYTN-KRKLTZBFSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H](CC(=O)CCc2ccc(c(c2)O)O)CCc2ccc(c(c2)O)O)ccc1O InChI=1S/C34H38O13/c1-44-30-16-21(6-12-26(30)38)7-13-31(42)47-33-32(43)29(41)18-45-34(33)46-23(9-3-20-5-11-25(37)28(40)15-20)17-22(35)8-2-19-4-10-24(36)27(39)14-19/h4-7,10-16,23,29,32-34,36-41,43H,2-3,8-9,17-18H2,1H3/b13-7+/t23-,29+,32-,33+,34-/m0/s1 654.23 44602674 CHEMBL590725 BXGC0016683 Ceriopsin A C21H32O4 UMCBUOSDDKCPMZ-SRKFZLGOSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@]13C2CC[C@](C3)(C(=O)C1)CO)C InChI=1S/C21H32O4/c1-18-7-4-8-19(2,17(24)25-3)14(18)5-9-20-11-16(23)21(12-20,13-22)10-6-15(18)20/h14-15,22H,4-13H2,1-3H3/t14-,15?,18+,19-,20-,21-/m1/s1 348.23 5315785 BXGC0016684 Kushenol T C25H30O6 PMFICSJNAUBMIQ-QRQCRPRQSA-N CC(=C)[C@@H](Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O)CCC(O)(C)C InChI=1S/C25H30O6/c1-14(2)15(9-10-25(3,4)30)11-17-19(27)12-20(28)23-21(29)13-22(31-24(17)23)16-7-5-6-8-18(16)26/h5-8,12,15,22,26-28,30H,1,9-11,13H2,2-4H3/t15-,22+/m1/s1 (2S)-5,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one 426.2 44563122 50377947 CHEMBL509486 BXGC0016685 desoxymorellin C33H38O6 VZQQLPACAVHZQT-JTMUNMDNSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23?,32+,33-/m0/s1 530.27 16078248 CHEMBL3809306 BXGC0016686 Norkurarinol C25H30O7 PFTQIVMILQKDQN-PEBXRYMYSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CCC(O)(C)C)c(cc2O)O InChI=1S/C25H30O7/c1-13(2)14(7-8-25(3,4)31)9-17-19(28)11-20(29)23-21(30)12-22(32-24(17)23)16-6-5-15(26)10-18(16)27/h5-6,10-11,14,22,26-29,31H,1,7-9,12H2,2-4H3/t14-,22+/m1/s1 (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-2,3-dihydrochromen-4-one 442.2 44563159 CHEMBL454647 BXGC0016687 4-[(E)-3-Hydroxyprop-1-Enyl]Benzene-1,2-Diol C9H10O3 ZCKDCRKBURQZPT-OWOJBTEDSA-N OC/C=C/c1ccc(c(c1)O)O InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+ 4-[(E)-3-hydroxyprop-1-enyl]benzene-1,2-diol 166.06 5282096 CHEMBL1321891 BXGC0016688 5-hydroxylapachol C15H14O4 ZDNKGOAYDCAKCR-UHFFFAOYSA-N CC(=CCC1=C(O)c2c(C(=O)C1=O)cccc2O)C InChI=1S/C15H14O4/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,16-17H,7H2,1-2H3 4,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione 258.09 5318245 BXGC0016689 n.a C29H38O7 RBTMBRKPCGKZOF-HCXNNICCSA-N COC(=O)CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C29H38O7/c1-27-12-10-19(35-26(32)9-8-24(30)33-3)14-18(27)5-6-21-20(27)11-13-28(2)22(15-23-29(21,28)36-23)17-4-7-25(31)34-16-17/h4,7,16,18-23H,5-6,8-15H2,1-3H3/t18-,19+,20+,21-,22-,23-,27+,28-,29-/m1/s1 498.26 BXGC0016690 Tussilagine C10H17NO3 LADVYSUMGRTFSZ-QXFUBDJGSA-N COC(=O)[C@H]1[C@@H]2CCCN2C[C@@]1(C)O InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1 methyl (1S,2S,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate 199.12 185071 BXGC0016691 3,7,11,15-Tetramethylhexadec-1-En-3-Ol C20H40O KEVYVLWNCKMXJX-UHFFFAOYSA-N C=CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3 3,7,11,15-tetramethylhexadec-1-en-3-ol 296.31 10453 CHEMBL453797 BXGC0016692 Wogonin C16H12O5 XLTFNNCXVBYBSX-UHFFFAOYSA-N COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one 284.07 5281703 50140257 CHEMBL16171 BXGC0016693 n.a C32H50O5 XRWSOHCEQDQGFT-GWZUELQKSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C InChI=1S/C32H50O5/c1-18(2)20-11-14-32(27(35)36)16-15-30(7)21(25(20)32)9-10-24-29(6)17-22(37-19(3)33)26(34)28(4,5)23(29)12-13-31(24,30)8/h20-26,34H,1,9-17H2,2-8H3,(H,35,36)/t20-,21+,22+,23-,24+,25+,26-,29-,30+,31+,32-/m0/s1 514.37 124906086 BXGC0016694 3-DECANONE C10H20O XJLDYKIEURAVBW-UHFFFAOYSA-N CCCCCCCC(=O)CC InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3 decan-3-one 156.15 13576 BXGC0016695 Sesquithuriferol C15H26O UQKRCCOELQIGCU-GMRBNDCZSA-N O[C@@H]1[C@@]2(C)CC[C@]3(C2)C(C1(C)C)CC[C@H]3C InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-12,16H,5-9H2,1-4H3/t10-,11?,12+,14+,15-/m1/s1 222.2 91750097 BXGC0016696 (20R,23R)-3Beta,20-Dihydroxyldammarane-24-Ene-21-Oic Acid-21,23-Lactone C30H48O4 UVWSKJGMKBMOEV-NYBHINJWSA-N CC(=C[C@@H]1OC(=O)[C@](C1)(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H48O4/c1-18(2)16-19-17-30(33,25(32)34-19)21-10-14-28(6)20(21)8-9-23-27(5)13-12-24(31)26(3,4)22(27)11-15-29(23,28)7/h16,19-24,31,33H,8-15,17H2,1-7H3/t19-,20+,21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 (3R,5R)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one 472.36 71717335 50423984 CHEMBL2313419 BXGC0016697 (6S,7R,8S)-8,15-Diacetoxy-14-Hydroxymelampa-1(10),4,11(13)-Trien-12,6-Olide C19H24O7 XFZPJBLGAHKFAT-KJYAUEFBSA-N OC/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O2)/COC(=O)C InChI=1S/C19H24O7/c1-11-18-16(25-13(3)22)7-14(9-20)5-4-6-15(10-24-12(2)21)8-17(18)26-19(11)23/h5,8,16-18,20H,1,4,6-7,9-10H2,2-3H3/b14-5+,15-8-/t16-,17+,18+/m0/s1 [(3aR,4S,6E,10Z,11aR)-4-acetyloxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate 364.15 10406449 CHEMBL481634 BXGC0016698 Triptophenolide C20H24O3 KPXIBWGPZSPABK-FXAWDEMLSA-N O=C1OCC2=C1CC[C@]1([C@H]2CCc2c1ccc(c2O)C(C)C)C InChI=1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1 (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one 312.17 173273 50199857 CHEMBL3039217 BXGC0016699 Sanggenon Q C40H36O12 SEICBUDPOSICLD-UHFFFAOYSA-N CC(=CCC1(C(=O)Oc2c(C1=O)c(O)c(c(c2)O)C1C=C(C)CC(C1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)c1ccc(cc1O)O)C InChI=1S/C40H36O12/c1-18(2)10-11-40(27-9-6-22(43)16-30(27)46)38(50)35-32(52-39(40)51)17-31(47)34(37(35)49)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,49H,11-12H2,1-3H3 6-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromene-2,4-dione 708.22 14334681 BXGC0016700 n.a C38H46O11 YSGYTVVUGXASEH-OFUWLHILSA-N CC[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C InChI=1S/C38H46O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h9-18,25-31,41,45H,8,19-20H2,1-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 678.3 BXGC0016701 Mimengoside B C55H92O22 FOSCLSOVGLTOKV-OGKXEPNUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)O)C)OC2CCC3(C(C2(C)CO)CCC2(C3C(OC)C=C3C2(C)CCC2(C3CC(C)(C)CC2)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17- (2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro 1104.61 11968773 BXGC0016702 n.a C30H48O2 IXBAWFNSWVWXAS-LBYJDMNRSA-N O=CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H48O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22+,23+,24+,25-,27-,28-,29+,30+/m0/s1 440.37 BXGC0016703 gardenoside C17H24O11 XJMPAUZQVRGFRE-AYDWLWLASA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1 methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 404.13 442423 CHEMBL1079679 BXGC0016704 Dodecyl oleate C30H58O2 OXPCWUWUWIWSGI-UHFFFAOYSA-N CCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h16-17H,3-15,18-29H2,1-2H3 dodecyl octadec-9-enoate 450.44 100624 BXGC0016705 Sid24824100 C9H8N2O LSGKMZLPZFPAIN-UHFFFAOYSA-N OC(=N)c1c[nH]c2c1cccc2 InChI=1S/C9H8N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12) 1H-indole-3-carboxamide 160.06 2192542 93016 CHEMBL379099 BXGC0016706 beta-Sitosteryl galactoside C35H60O6 NPJICTMALKLTFW-MXYGQONUSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35-/m1/s1 (2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 576.44 102067765 BXGC0016707 (+)-Oxypeucedanin C16H14O5 NUCBCBCPICFGMZ-AWEZNQCLSA-N O=c1cc(OC[C@@H]2OC2(C)C)c2c(o1)cc1c(c2)cco1 InChI=1S/C16H14O5/c1-16(2)14(21-16)8-19-12-7-15(17)20-13-6-11-9(3-4-18-11)5-10(12)13/h3-7,14H,8H2,1-2H3/t14-/m0/s1 5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one 286.08 53316971 50335596 CHEMBL1651087 BXGC0016708 n.a C20H26O7 YSDDLDRLPGAKFP-KSTJQCCOSA-N O=C[C@@H]1[C@@]2(C)CC[C@@H]([C@]31[C@H](OC2)OC(=O)[C@]12[C@H]3[C@H](O)C[C@H](C1)C(=C)[C@H]2O)O InChI=1S/C20H26O7/c1-9-10-5-11(22)14-19(6-10,15(9)24)16(25)27-17-20(14)12(7-21)18(2,8-26-17)4-3-13(20)23/h7,10-15,17,22-24H,1,3-6,8H2,2H3/t10-,11-,12-,13+,14-,15-,17-,18+,19+,20+/m1/s1 378.17 BXGC0016709 n.a C18H23NO FNTXFYMXENEREX-UHFFFAOYSA-N CCCC=CC=CC=CC(=NCCc1ccccc1)O InChI=1S/C18H23NO/c1-2-3-4-5-6-7-11-14-18(20)19-16-15-17-12-9-8-10-13-17/h4-14H,2-3,15-16H2,1H3,(H,19,20) 269.18 BXGC0016710 Esculentoside A C42H66O16 LCWHVPVEMRQLCE-OWRBLJEPSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](CC2)(C(=O)O)C(=O)OC)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O16/c1-37-11-13-40(4)20(21(37)15-42(14-12-37,35(51)52)36(53)54-6)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,2 (2S,4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-4a,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10 826.44 24721282 BXGC0016711 CATUNAROSIDE C53H86O23 WDXHUBXAQHLOJE-WFWWCDJVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@H](O)C(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O InChI=1S/C53H86O23/c1-48(2)14-16-53(47(68)76-45-39(66)36(63)33(60)25(19-55)71-45)17-15-51(6)22(30(53)42(48)67)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)73-46-41(75-43-37(64)31(58)23(57)21-69-43)40(34(61)26(20-56)72-46)74-44-38(65)35(62)32(59)24(1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-tri 1090.56 56595480 CHEMBL2272142 BXGC0016712 n.a C34H53ClN6O12S DZCMECJEYSAXKP-NNXDOGSSSA-N Cl[C@@H]1CC[C@H]2[C@@H](C1)N([C@@H](C2)C(=NCCCCNC(=N)N)O)C(=O)[C@@H]([C@H](C(C)C)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)N=C([C@@H](OS(=O)(=O)O)Cc1ccccc1)O InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)( 804.31 BXGC0016713 icariside I C27H30O11 IYCPMVXIUPYNHI-WPKKLUCLSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1 3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 530.18 5745470 CHEMBL558499 BXGC0016714 Sesamin dicatechol C18H18O6 OQSOTSIYXPYTRE-YDOWWZDFSA-N Oc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)O)O InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m0/s1 4-[(3S,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol 330.11 46881231 CHEMBL1082870 BXGC0016715 n.a C21H30O5 JYGXADMDTFJGBT-LRIWQSHXSA-N OCC(=O)[C@@]1(O)CC[C@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15+,16+,18+,19-,20-,21-/m0/s1 (8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 362.21 40543465 BXGC0016716 3,8-dihydroxy-6H-dibenzo(b,d)pyran-6-one C13H8O4 RIUPLDUFZCXCHM-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)O InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H 3,8-dihydroxybenzo[c]chromen-6-one 228.04 5488186 CHEMBL1836264 BXGC0016717 Cedrelanol C15H26O LHYHMMRYTDARSZ-PPWQZUPISA-N CC1=CC2C(CC1)[C@@](C)(O)CC[C@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15-/m0/s1 (1S,4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 6432221 BXGC0016718 (3R)-3-Hydroxydodecanoic acid C12H24O3 MUCMKTPAZLSKTL-LLVKDONJSA-N CCCCCCCCC[C@H](CC(=O)O)O InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1 (3R)-3-hydroxydodecanoic acid 216.17 5312804 DB07930 HXD CHEMBL1233457 BXGC0016719 Vinamidine C45H58N4O9 NXDAIOXOYYWGCB-UHFFFAOYSA-N O=CN1CCc2c3ccccc3[nH]c2C(CCC(=O)C(C1)CC)(C(=O)OC)C1CCC2=C(C1)C13CCN4C1C(CC)(C=CC4)C(C(C3N2C)(O)C(=O)OC)C(=O)OC InChI=1S/C45H58N4O9/c1-7-27-25-48(26-50)22-17-30-29-12-9-10-13-32(29)46-36(30)43(40(53)57-5,19-16-34(27)51)28-14-15-33-31(24-28)44-20-23-49-21-11-18-42(8-2,38(44)49)35(37(52)56-4)45(55,41(54)58-6)39(44)47(33)3/h9-13,18,26-28,35,38-39,46,55H,7-8,14-17,19-2 798.42 5315215 BXGC0016720 Daechualkaloid A C7H9NO2 FMRTWLQPHKKGQW-UHFFFAOYSA-N O=C1CCC2=C1NCOC2 InChI=1S/C7H9NO2/c9-6-2-1-5-3-10-4-8-7(5)6/h8H,1-4H2 2,4,5,6-tetrahydro-1H-cyclopenta[d][1,3]oxazin-7-one 139.06 5316289 BXGC0016721 Egonolbutanoate C23H24O6 ZIUFRHWVDXFFEI-UHFFFAOYSA-N CCCC(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2 InChI=1S/C23H24O6/c1-3-5-22(24)26-9-4-6-15-10-17-13-19(29-23(17)21(11-15)25-2)16-7-8-18-20(12-16)28-14-27-18/h7-8,10-13H,3-6,9,14H2,1-2H3 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl butanoate 396.16 44237573 CHEMBL1834815 BXGC0016722 trans-Nuciferol C15H22O FXCIQPDJVYFUQG-ACAGNQJTSA-N OC/C(=C\CCC(c1ccc(cc1)C)C)/C InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3/b13-5- (Z)-2-methyl-6-(4-methylphenyl)hept-2-en-1-ol 218.17 6430906 BXGC0016723 (R)-2-Heptanethiol C7H16S DAZNOIJJVKASGS-SSDOTTSWSA-N CCCCC[C@H](S)C InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1 (2R)-heptane-2-thiol 132.1 76961479 BXGC0016724 n.a C20H30O4 KKFRLYZLIKHVCA-NDLGOLERSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC(=C)[C@@H]2CCC1=CC(=O)OC1)C InChI=1S/C20H30O4/c1-13-4-7-16-19(2,9-8-17(22)20(16,3)12-21)15(13)6-5-14-10-18(23)24-11-14/h10,15-17,21-22H,1,4-9,11-12H2,2-3H3/t15-,16+,17-,19+,20-/m0/s1 3-[2-[(1S,4aR,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 334.21 71576915 CHEMBL2333385 BXGC0016725 sphaeropsidin C C20H28O4 VIDNIVWPSMVGJV-MVJPYGJCSA-N C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)C[C@@H]1[C@@]2(CCCC1(C)C)C(=O)O)O InChI=1S/C20H28O4/c1-5-18(4)9-10-20(24)13(12-18)14(21)11-15-17(2,3)7-6-8-19(15,20)16(22)23/h5,12,15,24H,1,6-11H2,2-4H3,(H,22,23)/t15-,18-,19-,20+/m0/s1 (4aR,4bR,7R,10aS)-7-ethenyl-4b-hydroxy-1,1,7-trimethyl-9-oxo-3,4,5,6,10,10a-hexahydro-2H-phenanthrene-4a-carboxylic acid 332.2 10544575 CHEMBL1934132 BXGC0016726 6,7-Epoxyligustilide C12H14O3 ZCTBULGQERTBEG-YWEYNIOJSA-N CCC/C=C/1\OC(=O)C2=C1CCC1C2O1 InChI=1S/C12H14O3/c1-2-3-4-8-7-5-6-9-11(14-9)10(7)12(13)15-8/h4,9,11H,2-3,5-6H2,1H3/b8-4- (4Z)-4-butylidene-1a,2,3,6b-tetrahydrooxireno[2,3-g][2]benzofuran-6-one 206.09 5317139 BXGC0016727 (7R)-7-hydroxytaxiresinol C19H22O7 PMALFGMVFUCPMK-BIPCEHGGSA-N OC[C@@H]1[C@H](OC[C@@H]1[C@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)O)O InChI=1S/C19H22O7/c1-25-17-7-10(2-5-15(17)22)18(24)13-9-26-19(12(13)8-20)11-3-4-14(21)16(23)6-11/h2-7,12-13,18-24H,8-9H2,1H3/t12-,13-,18-,19+/m0/s1 4-[(2S,3R,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol 362.14 50993829 CHEMBL1668110 BXGC0016728 Smiranicin C19H18O5 DGWRIGGEKQHRTA-LBPRGKRZSA-N COc1c(ccc(c1O)OC)[C@@H]1COc2c(C1)ccc1c2cco1 InChI=1S/C19H18O5/c1-21-16-6-4-13(19(22-2)17(16)20)12-9-11-3-5-15-14(7-8-23-15)18(11)24-10-12/h3-8,12,20H,9-10H2,1-2H3/t12-/m0/s1 3-[(3R)-3,4-dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol 326.12 11099439 CHEMBL498724 BXGC0016729 4'-methoxymagnaldehyde B C19H18O3 GZEHOGWVYRVLOJ-GQCTYLIASA-N O=C/C=C/c1ccc(c(c1)c1ccc(c(c1)CC=C)OC)O InChI=1S/C19H18O3/c1-3-5-16-13-15(8-10-19(16)22-2)17-12-14(6-4-11-20)7-9-18(17)21/h3-4,6-13,21H,1,5H2,2H3/b6-4+ (E)-3-[4-hydroxy-3-(4-methoxy-3-prop-2-enylphenyl)phenyl]prop-2-enal 294.13 23657448 CHEMBL401106 BXGC0016730 tremulacin C27H28O11 RCKCYCDBDYUIGM-LFMHJWGUSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]oxan-3-yl] benzoate 528.16 442544 CHEMBL462996 BXGC0016731 Isohemiphloin C21H22O10 VPQWOQSQAVBHEV-VKEQRZPTSA-N OCC1O[C@H]([C@H](C([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14?,17+,18?,19-,21-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 434.12 56940673 BXGC0016732 CTHD0233276-4 C44H70O18 VYFYLNYHNATVII-DPKKQBJLSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CCC4C([C@@]23C)CC[C@]2(C4CC3C2[C@H](C)C2(O3)CC[C@@H](CO2)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)13-24-22-6-5-20-11-21(47)12-29(43(20,4)23(22)8-9-42(24,30)3)59-41-38(34(52)32(50)27(14-45)58-41)61-40-36(54)37(33(51)28(15-46)57-40)60-39-35(53)31(49)25(48)17-55-39/h5,18-19,21-41,45-54H,6-17H2,1- 886.46 11968386 BXGC0016733 Prosapogenin-2 C32H48O8 UWZBWGTWUAQHLK-FWDMDKSGSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C InChI=1S/C32H48O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)13-22-20-6-5-18-11-19(33)12-25(31(18,4)21(20)8-9-30(22,26)3)39-29-28(36)27(35)23(34)15-37-29/h5,17,19-29,33-36H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31-,32+/m0/s1 560.33 15719625 CHEMBL454690 BXGC0016734 n.a C23H25NO6 XKIFTXQTBJZSEZ-UXHICEINSA-N COc1ccc2c(c1OC)C(=C)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 InChI=1S/C23H25NO6/c1-12-17-14(6-7-15(25-3)21(17)26-4)20(30-12)19-18-13(8-9-24(19)2)10-16-22(23(18)27-5)29-11-28-16/h6-7,10,19-20H,1,8-9,11H2,2-5H3/t19-,20+/m1/s1 411.17 BXGC0016735 Maoecrystal J C24H32O8 SLUROFCVEYCYDJ-MIWKWXCYSA-N CC(=O)OC[C@]1(C)[C@H](CC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)OC(=O)C InChI=1S/C24H32O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1 448.21 53317860 CHEMBL1641879 BXGC0016736 vitrofolal C C21H18O6 NFTOWXYLSPBKQL-UHFFFAOYSA-N COc1cc2c(cc1OC)C(c1c2c2c(cc1C=O)ccc(c2OC)O)O InChI=1S/C21H18O6/c1-25-15-7-12-13(8-16(15)26-2)20(24)17-11(9-22)6-10-4-5-14(23)21(27-3)18(10)19(12)17/h4-9,20,23-24H,1-3H3 2,7-dihydroxy-1,9,10-trimethoxy-7H-benzo[c]fluorene-6-carbaldehyde 366.11 10361525 CHEMBL515799 BXGC0016737 6-Prenylnaringenin C20H20O5 YHWNASRGLKJRJJ-UHFFFAOYSA-M CC(=CCc1c(O)cc2c(c1O)C(=O)CC(O2)c1ccc(cc1)[O-])C InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/p-1 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-5-olate 339.12 25201555 BXGC0016738 luciamin C51H82O23 QGOHEFZIBCRWRE-NPXWBSKESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4[C@@H](O)[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]( InChI=1S/C51H82O23/c1-19-8-13-51(65-18-19)20(2)29-42(74-51)34(58)30-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(29,30)5)67-47-44(73-45-38(62)35(59)31(55)21(3)66-45)40(64)41(28(17-54)70-47)71-48-43(37(61)33(57)27(16-53)69-48)72-46-39(63)36(60)32(56)26(15-5 1062.52 76308727 CHEMBL2270326 BXGC0016739 2,6,4'-trihydroxy-4-methoxybenzophenone C14H12O5 MYEMIGSUACCKND-UHFFFAOYSA-N COc1cc(O)c(c(c1)O)C(=O)c1ccc(cc1)O InChI=1S/C14H12O5/c1-19-10-6-11(16)13(12(17)7-10)14(18)8-2-4-9(15)5-3-8/h2-7,15-17H,1H3 (2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxyphenyl)methanone 260.07 10467773 CHEMBL1078369 BXGC0016740 2,3,5-tribromo-6-(3,5-dibromo-2-methoxy-phenoxy)phenol C13H7Br5O3 FNTANFZTPSDZRK-UHFFFAOYSA-N COc1c(cc(cc1Br)Br)Oc1c(Br)cc(c(c1O)Br)Br InChI=1S/C13H7Br5O3/c1-20-12-7(16)2-5(14)3-9(12)21-13-8(17)4-6(15)10(18)11(13)19/h2-4,19H,1H3 2,3,5-tribromo-6-(3,5-dibromo-2-methoxyphenoxy)phenol 605.63 11978697 CHEMBL219780 BXGC0016741 (R)-3-Methylundecan-2-one C12H24O KSIQCBVUTKCESV-LLVKDONJSA-N CCCCCCCC[C@H](C(=O)C)C InChI=1S/C12H24O/c1-4-5-6-7-8-9-10-11(2)12(3)13/h11H,4-10H2,1-3H3/t11-/m1/s1 (3R)-3-methylundecan-2-one 184.18 12634601 BXGC0016742 Garcihombronone C C15H12O7 PAVWLYTVSSXEMJ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(O)cc(c1OC)O InChI=1S/C15H12O7/c1-20-6-3-7(16)11-10(4-6)22-15-12(13(11)19)8(17)5-9(18)14(15)21-2/h3-5,16-18H,1-2H3 1,3,8-trihydroxy-4,6-dimethoxyxanthen-9-one 304.06 71546261 CHEMBL3236501 BXGC0016743 n.a C21H28O4 YHNNDIILNMXEKJ-KYPFXXDHSA-N COC(=O)[C@]1(CCc2cocc2)[C@H](C)CC[C@@H]2[C@]1(C)CC(=O)C=C2C InChI=1S/C21H28O4/c1-14-11-17(22)12-20(3)18(14)6-5-15(2)21(20,19(23)24-4)9-7-16-8-10-25-13-16/h8,10-11,13,15,18H,5-7,9,12H2,1-4H3/t15-,18+,20+,21+/m1/s1 344.2 BXGC0016744 4beta-(2-Aminoethylthio)epicatechin 3-gallate C24H23NO10S BUOJWHRWJNBBQB-VJBWXMMDSA-N NCCS[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2/t21-,22+,23+/m1/s1 [(2R,3S,4S)-4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 517.1 10919263 BXGC0016745 n.a C36H53NO8 OSOKHVIUAUBKGK-UHFFFAOYSA-N COCC12CCN(C)CC3C4(C2C(OC)C3C2(C3C4CC(C3OC(=O)c3ccccc3)(O)C(CCC2O)OC)C)C(CC1)OC InChI=1S/C36H53NO8/c1-33-24(38)12-13-25(42-4)35(40)18-22(28(33)31(35)45-32(39)21-10-8-7-9-11-21)36-23-19-37(2)17-16-34(20-41-3,15-14-26(36)43-5)30(36)29(44-6)27(23)33/h7-11,22-31,38,40H,12-20H2,1-6H3 627.38 BXGC0016746 n.a C20H30O2 VPJVJMGXZXEERF-BTKLOSLWSA-N O=C/C/1=C\[C@@H]2[C@@H](C2(C)C)CC/C(=C/CC/C(=C/C[C@@H]1O)/C)/C InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12-13,17-19,22H,5,7-8,10-11H2,1-4H3/b14-6+,15-9+,16-12+/t17-,18+,19-/m0/s1 302.22 BXGC0016747 Camphor C10H16O DSSYKIVIOFKYAU-XCBNKYQSSA-N O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 (1R,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one 152.12 159055 DB01744 CAM 36263 CHEMBL504760 BXGC0016748 n.a C34H26O10 OJNWGSSJVRDSGL-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2)O)c1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)OC InChI=1S/C34H26O10/c1-39-19-9-5-17(6-10-19)26-16-23(35)22-15-25(37)29(34(42-4)33(22)43-26)30-31(38)28-24(36)13-21(41-3)14-27(28)44-32(30)18-7-11-20(40-2)12-8-18/h5-16,36-37H,1-4H3 594.15 BXGC0016749 1,8-dimethoxypyrene-2,7-diol C18H14O4 GCHNQYKYNHGZKM-UHFFFAOYSA-N COc1c(O)cc2c3c1ccc1c3c(cc2)cc(c1OC)O InChI=1S/C18H14O4/c1-21-17-11-5-6-12-16-10(8-14(20)18(12)22-2)4-3-9(15(11)16)7-13(17)19/h3-8,19-20H,1-2H3 1,8-dimethoxypyrene-2,7-diol 294.09 10613704 BXGC0016750 n.a C55H66O30 PXMBERHODRABQI-OXPNXQROSA-N OC[C@H]1O[C@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C55H66O30/c1-25(58)74-22-36-47(81-52-44(68)42(66)40(64)34(20-56)77-52)43(67)45(69)53(78-36)82-49-46(70)54(79-37(23-75-26(2)59)48(49)80-39(63)17-13-28-11-15-31(61)33(19-28)73-4)85-55(24-76-38(62)16-12-27-10-14-30(60)32(18-27)72-3)50(41(65)35(21-57 1206.36 BXGC0016751 11-Deoxyalisol B 23-acetate C32H50O4 QPZAADXWHDZNFP-PVDPLZRQSA-N CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2CC[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C32H50O4/c1-19(18-23(35-20(2)33)27-29(5,6)36-27)21-12-16-31(8)22(21)10-11-25-30(7)15-14-26(34)28(3,4)24(30)13-17-32(25,31)9/h19,23-25,27H,10-18H2,1-9H3/t19-,23+,24+,25+,27-,30+,31+,32+/m1/s1 [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate 498.37 101661275 BXGC0016752 n.a C33H52O6 QCWGXSMEFJNABK-MQJGTCBASA-N O=C[C@H]1[C@H](C(=O)C)[C@H](OC(=O)C[C@H](C(C)C)O)C[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC InChI=1S/C33H52O6/c1-9-30(5)12-10-13-31(6)24(30)11-14-32(7)25(31)17-27(37)33(8)21(18-34)29(20(4)35)23(16-26(32)33)39-28(38)15-22(36)19(2)3/h18-19,21-26,29,36H,9-17H2,1-8H3/t21-,22+,23+,24-,25+,26-,29-,30-,31-,32+,33+/m0/s1 544.38 BXGC0016753 Vitaloid C5H12N.H2O NIPLIJLVGZCKMP-UHFFFAOYSA-M C=C[N+](C)(C)C.[OH-] InChI=1S/C5H12N.H2O/c1-5-6(2,3)4;/h5H,1H2,2-4H3;1H2/q+1;/p-1 ethenyl(trimethyl)azanium;hydroxide 86.1 10042 BXGC0016754 Fenchyl acetate C12H20O2 JUWUWIGZUVEFQB-SQLBVSGCSA-N CC(=O)O[C@H]1C2(C)CCC(C1(C)C)C2 InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1 [(3S)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 196.15 6427102 BXGC0016755 n.a C18H18O5 URGRYLWWOSDITP-JTQLQIEISA-N O=Cc1c2[C@@H](C)CC=Cc2c(c2c1c(COC(=O)C)co2)OC InChI=1S/C18H18O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h4,6-7,9-10H,5,8H2,1-3H3/t10-/m0/s1 [(5S)-4-formyl-9-methoxy-5-methyl-5,6-dihydrobenzo[f][1]benzofuran-3-yl]methyl acetate 314.12 44566461 CHEMBL463710 BXGC0016756 homatropine C16H21NO3 ZTVIKZXZYLEVOL-DGKWVBSXSA-N OC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15? [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate 275.15 5282593 BXGC0016757 n.a C14H18O2 MTSNNQKEEOCXOZ-AWEZNQCLSA-N Cc1ccc2c(c1)[C@](O)(CCC2=O)C(C)C InChI=1S/C14H18O2/c1-9(2)14(16)7-6-13(15)11-5-4-10(3)8-12(11)14/h4-5,8-9,16H,6-7H2,1-3H3/t14-/m0/s1 218.13 BXGC0016758 1,7-bis(4'-hydroxyphenyl)-3-heptanol C19H24O3 UYJAYWZGEZOHRU-QGZVFWFLSA-N O[C@@H](CCc1ccc(cc1)O)CCCCc1ccc(cc1)O InChI=1S/C19H24O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,17,20-22H,1-4,7,10H2/t17-/m1/s1 4-[(5R)-5-hydroxy-7-(4-hydroxyphenyl)heptyl]phenol 300.17 11771038 CHEMBL462922 BXGC0016759 n.a C46H74O18 YNYCMZUNOUODED-LZJOJEPKSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)OO[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C46H74O18/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)50)61-39-34(55)36(31(52)25(18-47)60-39)62-37-33(54)35(24(49)20-58-37)63-64-38-32(53)30(51)23(48)19-59-38/h8,22-39,47-55H,9-20H2,1-7H3 914.49 BXGC0016760 n.a C35H62O7 RVANPUKYRWGEGO-DYSPHRFESA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C InChI=1S/C35H62O7/c1-7-22(20(2)3)9-8-21(4)25-10-11-26-24-13-17-35(40)18-23(12-16-34(35,6)27(24)14-15-33(25,26)5)41-32-31(39)30(38)29(37)28(19-36)42-32/h20-32,36-40H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,35-/m1/s1 594.45 BXGC0016761 lotusine C19H23NO3 ZKTMLINFIQCERN-QGZVFWFLSA-O COc1cc2c(cc1O)CC[N+]([C@@H]2Cc1ccc(cc1)O)(C)C InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 (1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol 314.18 5274587 BXGC0016762 n.a C25H46N2 IHGKQRLXUYWOQB-OKLGQZCBSA-N CN([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](N(C)C)C)C)C)C InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-/m1/s1 374.37 BXGC0016763 Fukugiside C36H30O16 XUDCXSSDAZIAPT-YWYCBELZSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2C2C(Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H30O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-11,25,29-30,32-34,36-42,44-45,47-48H,12H2/t25-,29?,30-,32+,33-,3 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 718.15 11968471 CHEMBL503951 BXGC0016764 2-ethylhex-2-en-1-al C8H14O PYLMCYQHBRSDND-VURMDHGXSA-N CCC/C=C(\C=O)/CC InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6- (Z)-2-ethylhex-2-enal 126.1 10997035 BXGC0016765 n.a C24H28O7 CMEUQMKZDDKCDS-KSMDSUOVSA-N OC[C@@H]1C[C@@H](Cc2c(OC)cc3c(c2OC)c2ccc(cc2cc3)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C24H28O7/c1-30-19-10-13-4-3-12-8-16(26)5-6-17(12)20(13)24(31-2)18(19)9-14-7-15(11-25)22(28)23(29)21(14)27/h3-6,8,10,14-15,21-23,25-29H,7,9,11H2,1-2H3/t14-,15-,21-,22-,23+/m0/s1 428.18 BXGC0016766 (-)-Isosativene C15H24 CGZBLYYTRIVVTD-XLWJZTARSA-N CC([C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C)C InChI=1S/C15H24/c1-9(2)12-5-6-15(4)10(3)11-7-13(12)14(15)8-11/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m1/s1 204.19 16217514 BXGC0016767 Isopropyl methyl disulfide C4H10S2 MRCFHOIQEFOJEC-UHFFFAOYSA-N CSSC(C)C InChI=1S/C4H10S2/c1-4(2)6-5-3/h4H,1-3H3 2-(methyldisulfanyl)propane 122.02 123494 BXGC0016768 glochidiol C30H50O2 SWEUJTWPRYKNNX-DZEONHSJSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29+,30-/m0/s1 (1R,3aR,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol 442.38 13969554 BXGC0016769 Quinquenoside III C50H84O19 PXHNTRFQGHWVGX-ZQQZZLNPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)COC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52, [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cycl 988.56 101945296 BXGC0016770 n.a C38H57NO10 ALECKIMNHVMLRG-DAOODQIHSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](O)C=C3[C@H]4[C@@H]2c2cc5OCOc5cc2CN4CC3)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C38H57NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(41)45-22-30-34(42)35(43)36(44)38(48-30)49-37-27(40)18-24-16-17-39-21-25-19-28-29(47-23-46-28)20-26(25)32(37)33(24)39/h18-20,27,30,32-38,40,42-44H,2-17,21-23H2,1H3/t27-,30+,32+,33+,34+,35-,36+,37+ 687.4 BXGC0016771 Hept-2-ene C7H14 OTTZHAVKAVGASB-UHFFFAOYSA-N CCCCC=CC InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3 hept-2-ene 98.11 11611 BXGC0016772 n.a C36H56O12 DBJLNNAUDGIUAE-IXLYMIKQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20+,21-,22-,23-,24-,25+,26-,2 680.38 BXGC0016773 Neral nitrile C10H15N HLCSDJLATUNSSI-YFHOEESVSA-N N#C/C=C(\CCC=C(C)C)/C InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7- (2Z)-3,7-dimethylocta-2,6-dienenitrile 149.12 1551245 CTV CHEMBL3188973 BXGC0016774 Samin C13H14O5 DRUQKRWRXOUEGS-NGERZBJRSA-N O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13-/m0/s1 (3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol 250.08 11064813 BXGC0016775 2,3-dihydroauriculatin C25H26O6 QIUJXSRLJRBVHI-UHFFFAOYSA-N CC(=CCc1c2OCC(C(=O)c2c(c2c1OC(C)(C)C=C2)O)c1ccc(cc1O)O)C InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-11,18,26-28H,7,12H2,1-4H3 7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 422.17 163749 BXGC0016776 n.a C81H84O25 QDKYHUUIBQQMKZ-LNRKQCFISA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1cc2c(cc1OC)O[C@@H]([C@H]([C@H]2c1c2O[C@@H]([C@H](Cc2c(c(c1OC)[C@H]1[C@H](OC(=O)C)[C@H](Oc2c1ccc(c2)OC)c1ccc(c(c1)OC)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC InChI=1S/C81H84O25/c1-39(82)99-66-37-53-76(97-16)70(68-50-25-23-48(87-6)35-60(50)104-74(80(68)101-41(3)84)45-20-28-56(90-9)64(32-45)95-14)78(98-17)71(77(53)106-72(66)43-18-26-54(88-7)62(30-43)93-12)69-52-36-51(58(92-11)38-61(52)105-75(81(69)102-42(4)85)46 1456.53 BXGC0016777 n.a C20H30O3 ACQYLNJYSCYZAF-SQZQTGHLSA-N O=C/C/1=C/C[C@](C)(CC[C@H](C(=C)C)O)/C=C/C[C@]2([C@H](CC1)O2)C InChI=1S/C20H30O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,14,17-18,22H,1,6-7,9,11-13H2,2-4H3/b10-5+,16-8+/t17-,18+,19-,20+/m1/s1 318.22 BXGC0016778 n.a C41H46O21 GBBCNTMEHFZZEB-CAQAGTSCSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)c1cccc(c1O)O)OC(=O)C)CC(=O)c1cccc(c1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H46O21/c1-4-19-20-11-12-54-37(52)24(20)15-56-39(19)62-41-36(61-38(53)22-8-5-9-25(45)30(22)47)35(57-18(3)44)23(29(60-41)16-55-17(2)43)13-26(46)21-7-6-10-27(31(21)48)58-40-34(51)33(50)32(49)28(14-42)59-40/h4-10,15,19-20,23,28-29,32-36,39-42,45,4 874.25 BXGC0016779 n.a C88H66O58 KJONXKOVPUCDOU-FPEVPLQBSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](O)[C@H]4[C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O)O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1c(c InChI=1S/C88H66O58/c89-14-40-57(110)70(141-76(118)17-1-27(90)47(100)28(91)2-17)73(86(128)136-40)144-83(125)24-8-34(97)51(104)62(115)65(24)133-38-12-22-45(60(113)55(38)108)46-23-13-39(56(109)61(46)114)135-67-26(10-36(99)53(106)64(67)117)85(127)145-74-71(14 2050.22 BXGC0016780 6,8-Di-C-methylmyricetin 3-methyl ether C18H16O8 CGKAZAIWHLDXML-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2C)O)C)c1cc(O)c(c(c1)O)O InChI=1S/C18H16O8/c1-6-12(21)7(2)16-11(13(6)22)15(24)18(25-3)17(26-16)8-4-9(19)14(23)10(20)5-8/h4-5,19-23H,1-3H3 5,7-dihydroxy-3-methoxy-6,8-dimethyl-2-(3,4,5-trihydroxyphenyl)chromen-4-one 360.08 44259708 BXGC0016781 n.a C23H34O14 DRLAPSKCRWHFCG-OMWLIWTLSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1O)C(=O)CC(C)C)O InChI=1S/C23H34O14/c1-6(2)3-7(26)10-15(29)11(22-20(34)18(32)13(27)8(4-24)36-22)17(31)12(16(10)30)23-21(35)19(33)14(28)9(5-25)37-23/h6,8-9,13-14,18-25,27-35H,3-5H2,1-2H3/t8-,9-,13-,14-,18+,19+,20-,21-,22+,23+/m1/s1 534.19 BXGC0016782 1,5,8-Trimethylazuleno[6,5-B]Furan-2,6-Dione C15H12O3 VNKUJZXHKKCWCV-UHFFFAOYSA-N CC1=CC(=O)c2c1cc1c(cc2C)oc(=O)c1C InChI=1S/C15H12O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4-6H,1-3H3 1,5,8-trimethylazuleno[6,5-b]furan-2,6-dione 240.08 10220385 CHEMBL509212 BXGC0016783 Mahtabin A C41H30O26 VGPJDICYWIEKOF-UUUCSUBKSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33(64-37(58)11-3-17(44)27(51)18(45)4-11)34-35(41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12)66-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)65-34)7-21(48)29(53)31(24)55/h1-8,23,33-35,41-56H,9 938.1 10557787 BXGC0016784 alpha-Duprezianene C15H24 RXIZECQHNGXURN-UKTARXLSSA-N CC1=C[C@]23CC[C@@H]1C([C@@H]3CC[C@H]2C)(C)C InChI=1S/C15H24/c1-10-9-15-8-7-12(10)14(3,4)13(15)6-5-11(15)2/h9,11-13H,5-8H2,1-4H3/t11-,12+,13+,15-/m1/s1 204.19 101985700 BXGC0016785 n.a C26H30O13 XIJUWBZJJZLHAL-KGYABFSOSA-N CC=C1[C@H]2O[C@@H]3[C@@H](CO[C@@H](O2)C2=C1CCOC2=O)O[C@H]([C@@H]([C@H]3O)O)O[C@@H]1OC=C2[C@@]([C@H]1C=C)(O)CCOC2=O InChI=1S/C26H30O13/c1-3-11-12-5-7-32-21(30)16(12)24-35-10-15-19(37-22(11)38-24)17(27)18(28)25(36-15)39-23-13(4-2)26(31)6-8-33-20(29)14(26)9-34-23/h3-4,9,13,15,17-19,22-25,27-28,31H,2,5-8,10H2,1H3/t13-,15+,17+,18+,19+,22-,23-,24-,25-,26+/m0/s1 550.17 BXGC0016786 nyasol C17H16O2 VEAUNWQYYMXIRB-BOTMBNHJSA-N C=C[C@@H](c1ccc(cc1)O)/C=C/c1ccc(cc1)O InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+/t14-/m1/s1 4-[(1E,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol 252.12 6438674 CHEMBL199799 BXGC0016787 1-Cinnamoyl-3-hydroxy-11-methoxymeliacarpinin C37H44O13 UPZJANQVCYBAES-FMLDUCAJSA-N COC(=O)C1(OC)OCC23C1[C@@]1(C)C(C4C3[C@]([C@@H](C[C@@H]2OC(=O)/C=C/c2ccccc2)O)(C)CO4)O[C@]2([C@]1(O)[C@H]1O[C@H]3[C@](C2C1)(O)C=CO3)C InChI=1S/C37H44O13/c1-31-17-46-25-26(31)34(22(16-21(31)38)48-24(39)12-11-19-9-7-6-8-10-19)18-47-36(44-5,29(40)43-4)28(34)32(2)27(25)50-33(3)20-15-23(37(32,33)42)49-30-35(20,41)13-14-45-30/h6-14,20-23,25-28,30,38,41-42H,15-18H2,1-5H3/b12-11+/t20?,21-,22+,2 696.28 24893812 BXGC0016788 D-Valine C5H11NO2 KZSNJWFQEVHDMF-SCSAIBSYSA-N N[C@@H](C(=O)O)C(C)C InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 (2R)-2-azaniumyl-3-methylbutanoate 117.08 71563 DVA 50357216 CHEMBL1232398 BXGC0016789 Cistanoside B C37H50O20 XSSFBGUVLPAGRS-HHTZHRADSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)OC)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-20(40)22(13-18)50-3)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)21(12-17)49-2/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+ [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en 814.29 11972313 BXGC0016790 n.a C42H32O10 AJCLKMHOIJLHRB-HDAHUXPASA-N Oc1ccc(cc1)[C@@H]1[C@H](O)c2c3c(O[C@H]([C@@H]3c3cc(O)cc(c3)O)c3ccc(cc3)O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C42H32O10/c43-23-7-1-19(2-8-23)33-35-29(16-28(48)17-30(35)49)36-38-32(52-42(36)21-5-11-25(45)12-6-21)18-31-37(39(38)40(33)50)34(22-13-26(46)15-27(47)14-22)41(51-31)20-3-9-24(44)10-4-20/h1-18,33-34,36,40-50H/t33-,34+,36-,40-,41-,42+/m0/s1 696.2 BXGC0016791 3,7-DIMETHYLDECANE C12H26 VDAVEASVPZDNQB-UHFFFAOYSA-N CCCC(CCCC(CC)C)C InChI=1S/C12H26/c1-5-8-12(4)10-7-9-11(3)6-2/h11-12H,5-10H2,1-4H3 3,7-dimethyldecane 170.2 28468 BXGC0016792 n.a C34H42O21 COBLDKHPVPAILF-ZEMPQXLOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]2c2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)OC)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H42O21/c1-49-14-4-10(2-3-12(14)38)30-20(31-32(27(46)23(42)16(7-35)52-31)55-34-29(48)26(45)22(41)18(9-37)54-34)24(43)19-13(39)5-11(6-15(19)51-30)50-33-28(47)25(44)21(40)17(8-36)53-33/h2-6,16-18,21-23,25-29,31-42,44-48H,7-9H2,1H3/t16-,17+,18+,21 786.22 BXGC0016793 Berbamunine C36H40N2O6 FDABVSXGAMFQQH-XZWHSSHBSA-P COc1cc2CC[NH+]([C@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1[NH+](C)CCc2c1cc(O)c(c2)OC)C InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 (1S)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol 598.3 46931116 BXGC0016794 n.a C15H22O2 LWKYOCBKCDIMKI-LALPHHSUSA-N CC1=C[C@H]2[C@@H](CC1)C([C@@]1(C2)CCOC1=O)(C)C InChI=1S/C15H22O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,15-/m1/s1 234.16 BXGC0016795 Isokobusone C14H22O2 BSFUDCIRZBAPDS-GRYCIOLGSA-N O=C1CC[C@@H](O)C(=C)CC[C@H]2[C@H]1CC2(C)C InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12-/m1/s1 (1S,5R,9R)-5-hydroxy-11,11-dimethyl-4-methylidenebicyclo[7.2.0]undecan-8-one 222.16 7067857 BXGC0016796 5''-(2''''-Hydroxyphenyl)-Methyluvarinol C43H36O7 PTAOGUZRPGZTHF-FAIXQHPJSA-N O=C1C[C@H](Oc2c1c(O)c(cc2Cc1cc(ccc1O)Cc1ccccc1O)Cc1cc(ccc1O)Cc1ccccc1O)c1ccccc1 InChI=1S/C43H36O7/c44-35-12-6-4-10-29(35)18-26-14-16-37(46)31(20-26)22-33-24-34(23-32-21-27(15-17-38(32)47)19-30-11-5-7-13-36(30)45)43-41(42(33)49)39(48)25-40(50-43)28-8-2-1-3-9-28/h1-17,20-21,24,40,44-47,49H,18-19,22-23,25H2/t40-/m0/s1 (2S)-5-hydroxy-6,8-bis[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-phenyl-2,3-dihydrochromen-4-one 664.25 56672279 CHEMBL1835970 BXGC0016797 Platycogenic acid C C30H48O6 XTDAUCLSJYHNGJ-VDSGJZBESA-N O[C@H]1C[C@@]2(C)C(C([C@H]1O)(C)C)CC[C@@]1(C2CC=C2C1(C)C[C@@H]([C@@]1([C@H]2CC(C)(C)[C@H](C1)O)C(=O)O)O)C InChI=1S/C30H48O6/c1-25(2)12-17-16-8-9-20-27(5)13-18(31)23(34)26(3,4)19(27)10-11-28(20,6)29(16,7)14-22(33)30(17,24(35)36)15-21(25)32/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19?,20?,21-,22-,23-,27-,28+,29?,30+/m0/s1 (3S,4aR,5S,6bR,10R,11S,12aR,14bS)-3,5,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 5320633 BXGC0016798 n.a C22H22O12 YCUNOXSUHVGZRI-LSOOQULWSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18-,20-,22-/m0/s1 478.11 BXGC0016799 n.a C34H43NO16 SHDBRMQJPSDFRT-KMPJZEJPSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](O)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1OC(=O)C)O)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3/t14-,15-,21+,23-,24-,25+,26-,2 721.26 102317474 BXGC0016800 (E)-3,2',4'-Trihydroxychalcone C15H12O4 WKMQGQZPDSFACZ-QPJJXVBHSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1cccc(c1)O InChI=1S/C15H12O4/c16-11-3-1-2-10(8-11)4-7-14(18)13-6-5-12(17)9-15(13)19/h1-9,16-17,19H/b7-4+ (E)-1-(2,4-dihydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one 256.07 15680254 50140168 CHEMBL1083821 BXGC0016801 Phytolaccagenin C31H48O7 CYJWWQALTIKOAG-UHFFFAOYSA-N COC(=O)C1(C)CCC2(C(C1)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CC(O)C(C1(C)CO)O)C(=O)O InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36) 10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 532.34 272184 BXGC0016802 Isocantlyine C11H13NO3 MJGLQDXKEOEIFB-QUBYGPBYSA-N COC(=O)c1cncc2c1C[C@H]([C@H]2C)O InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m0/s1 methyl (6R,7S)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate 207.09 5318524 BXGC0016803 Tyraminoporpine C27H24N2O5 IXBCBSBEBBIYDT-UHFFFAOYSA-N COc1c(NCCc2ccc(cc2)O)c2C(=O)c3cc(OC)ccc3c3c2c(c1OC)ccn3 InChI=1S/C27H24N2O5/c1-32-17-8-9-18-20(14-17)25(31)22-21-19(11-13-28-23(18)21)26(33-2)27(34-3)24(22)29-12-10-15-4-6-16(30)7-5-15/h4-9,11,13-14,29-30H,10,12H2,1-3H3 456.17 15489513 CHEMBL1651050 BXGC0016804 Alisol C C30H46O5 DORJGGFFCMZTHW-KXVAGGRESA-N O[C@H]1CC2=C([C@@H](C[C@@H]([C@H]3OC3(C)C)O)C)C(=O)C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1 (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione 486.33 101306923 BXGC0016805 1-hydroxy-2,3,5-trimethoxyxanthene C16H14O6 FFVKXGZKJBHJMS-UHFFFAOYSA-N COc1cc2oc3c(OC)cccc3c(=O)c2c(c1OC)O InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3 1-hydroxy-2,3,5-trimethoxyxanthen-9-one 302.08 5318372 BXGC0016806 n.a C26H32O9 BMCRLPQAFRMIIT-YSSQCTSQSA-N O=C1C[C@@H](O)[C@]2([C@H](C(O1)(C)C)C(=O)[C@@H]([C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)O)C InChI=1S/C26H32O9/c1-22(2)17-16(29)18(30)25(5)13(24(17,4)14(27)10-15(28)34-22)6-8-23(3)19(12-7-9-32-11-12)33-21(31)20-26(23,25)35-20/h7,9,11,13-14,17-20,27,30H,6,8,10H2,1-5H3/t13-,14-,17+,18+,19+,20-,23+,24+,25+,26-/m1/s1 488.2 BXGC0016807 D-threo-3-hydroxyaspartate C4H7NO5 YYLQUHNPNCGKJQ-JCYAYHJZSA-N OC(=O)[C@@H]([C@H](C(=O)O)N)O InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1 (2R,3R)-2-amino-3-hydroxybutanedioic acid 149.03 11788378 CHEMBL1256517 BXGC0016808 Juncunone C18H18O3 KDADJLHRXRSXQU-UHFFFAOYSA-N CC(=O)c1c2c(CCc3c2ccc(c3C)O)cc(c1O)C InChI=1S/C18H18O3/c1-9-8-12-4-5-13-10(2)15(20)7-6-14(13)17(12)16(11(3)19)18(9)21/h6-8,20-21H,4-5H2,1-3H3 1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone 282.13 21728333 BXGC0016809 n.a C18H8O7 KUTYVKLXNLYBCC-UHFFFAOYSA-N O=C1OC(=O)c2c1cc1ccc(c3c1c2c1cc(O)c(cc1O3)O)O InChI=1S/C18H8O7/c19-9-2-1-6-3-8-15(18(23)25-17(8)22)14-7-4-10(20)11(21)5-12(7)24-16(9)13(6)14/h1-5,19-21H 336.03 BXGC0016810 Terreside A C45H72O19 TWCMWEWZAVFALI-WBAUPEFFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-37(56)35(54)38(28(16-48)61-40)62-42-39(34(53)32(51)27(15-47)60-42)63-41-36(55)33(52)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H 916.47 5321828 BXGC0016811 Pyranofoline C20H19NO5 CTPJHHASTKGQAW-UHFFFAOYSA-N COc1c2OC(C)(C)C=Cc2c(c2c1n(C)c1c(c2=O)cccc1O)O InChI=1S/C20H19NO5/c1-20(2)9-8-11-17(24)13-15(19(25-4)18(11)26-20)21(3)14-10(16(13)23)6-5-7-12(14)22/h5-9,22,24H,1-4H3 5,10-dihydroxy-12-methoxy-2,2,11-trimethylpyrano[3,2-b]acridin-6-one 353.13 9798626 50336484 CHEMBL1668600 BXGC0016812 annomolin C35H64O7 RHCCRBHGFXGPHN-JBSVHPCSSA-N CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCC[C@H]([C@@H](CC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-33(39)34-24-22-30(42-34)18-15-14-17-19-31(37)32(38)23-21-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33-,34-/m0/s1 (2S)-2-methyl-4-[(2R,5R,6R)-2,5,6-trihydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one 596.47 9985971 CHEMBL452581 BXGC0016813 Protopanaxadiol C30H52O3 PYXFVCFISTUSOO-QRVZQXMZSA-N CC(=CCCC(C1CC[C@@]2(C1C(O)CC1[C@@]2(C)CCC2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20?,21?,22?,23?,24-,25?,27+,28-,29-,30?/m1/s1 (3R,8R,10R,14R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 460.39 24883931 BXGC0016814 n.a C32H43NO4 DZMMOKIPXHQOJN-DHEMVSCUSA-N CC[C@H](/C=C(/[C@H]1C(=C[C@@]2([C@@H]([C@@H]1C(=O)C1=C[C@](N=C1O)(O)Cc1ccc(cc1)O)CC[C@@H](C2)C)C)C)\C)C InChI=1S/C32H43NO4/c1-7-19(2)14-21(4)27-22(5)16-31(6)15-20(3)8-13-26(31)28(27)29(35)25-18-32(37,33-30(25)36)17-23-9-11-24(34)12-10-23/h9-12,14,16,18-20,26-28,34,37H,7-8,13,15,17H2,1-6H3,(H,33,36)/b21-14+/t19-,20+,26-,27+,28+,31-,32-/m1/s1 505.32 BXGC0016815 n.a C35H38N4O6 JAHNNTYKDAMSFA-UHFFFAOYSA-N COC(=O)CCC1=C(C)C(=CC2=NC3=Cc4c(C)c(c(n4CCC3=C2C)C=C2N=C(C(=C2C)CCC(=O)OC)O)C=C)NC1=O InChI=1S/C35H38N4O6/c1-8-22-21(5)30-17-29-23(18(2)26(36-29)15-27-19(3)24(34(42)37-27)9-11-32(40)44-6)13-14-39(30)31(22)16-28-20(4)25(35(43)38-28)10-12-33(41)45-7/h8,15-17H,1,9-14H2,2-7H3,(H,37,42)(H,38,43) 610.28 BXGC0016816 Ohchinal C35H40O8 XDNOZUONMSETBV-UIDGWXILSA-N O=CC[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)[C@H](C[C@H]([C@@]3(C)CO2)OC(=O)C)OC(=O)c1ccccc1 InChI=1S/C35H40O8/c1-19-23(22-12-14-39-17-22)15-24-28(19)35(5)25(11-13-36)34(4)27(43-32(38)21-9-7-6-8-10-21)16-26(41-20(2)37)33(3)18-40-29(30(33)34)31(35)42-24/h6-10,12-14,17,23-27,29-31H,11,15-16,18H2,1-5H3/t23-,24-,25-,26-,27+,29-,30+,31-,33-,34+,35-/m1 588.27 101683091 BXGC0016817 n.a C15H14O5 RJICYEJSENMVMX-UHFFFAOYSA-N CC(=CCc1c(O)c(O)c2c(c1O)C(=O)C=CC2=O)C InChI=1S/C15H14O5/c1-7(2)3-4-8-13(18)11-9(16)5-6-10(17)12(11)15(20)14(8)19/h3,5-6,18-20H,4H2,1-2H3 5,6,8-trihydroxy-7-(3-methylbut-2-enyl)naphthalene-1,4-dione 274.08 BXGC0016818 Metasequoic Acid C C20H32O3 KKSRPYFDSRXBHV-PIGWEYSDSA-N C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@@]2(C)O)C InChI=1S/C20H32O3/c1-13(12-18(21)22)6-8-16-14(2)7-9-17-19(16,4)11-10-15(3)20(17,5)23/h12,15-17,23H,2,6-11H2,1,3-5H3,(H,21,22)/b13-12+/t15-,16+,17-,19-,20-/m1/s1 (E)-5-[(1S,4aR,5R,6R,8aR)-5-hydroxy-5,6,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid 320.24 51040468 CHEMBL1689206 BXGC0016819 n.a C18H19ClO5 AADARBXIPKSRIY-AGFDYMCKSA-N ClC1=C(C)C2=CC(=O)[C@]3([C@H]([C@@]2(C1=O)C)[C@H](O)[C@H]1OC(=O)[C@@H]3[C@@H]1C)C InChI=1S/C18H19ClO5/c1-6-8-5-9(20)18(4)10-7(2)13(24-16(10)23)12(21)14(18)17(8,3)15(22)11(6)19/h5,7,10,12-14,21H,1-4H3/t7-,10-,12+,13-,14-,17+,18+/m0/s1 350.09 BXGC0016820 Patrinoside D1 C52H84O20 CJDOMQYCHWXAIV-BMRCOBLTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@@H]2[C@H](O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]3(C4CC=C4C3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@H]([C@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H84O20/c1-23-32(55)36(59)41(72-43-39(62)40(26(54)21-65-43)71-44-38(61)35(58)33(56)27(20-53)68-44)45(67-23)69-28-22-66-42(37(60)34(28)57)70-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,46(63)64)18-16-50(24,51)7/h (4aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a- 1028.56 11968828 BXGC0016821 Solasodoside A C51H82O21 VCECIHZIKPKTCU-VAFBMZKQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H]([C@@H](O3)OC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([ InChI=1S/C51H82O21/c1-20-10-15-51(72-44(20)62-7)21(2)32-30(71-51)17-28-26-9-8-24-16-25(11-13-49(24,5)27(26)12-14-50(28,32)6)66-48-43(70-46-39(60)36(57)33(54)22(3)64-46)40(61)41(31(18-52)67-48)68-47-42(37(58)34(55)23(4)65-47)69-45-38(59)35(56)29(53)19-63-4 1030.53 11622188 BXGC0016822 n.a C34H50N2O5 XMPJZLCGQZNLBK-CNCXSLJASA-N CC(=O)O[C@H]1C[C@@]2(C)[C@H]([C@H]([C@H]1N=C(c1ccccc1)O)OC(=O)C)CC[C@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@@H](N(C)C)C)C InChI=1S/C34H50N2O5/c1-20(36(6)7)25-15-16-26-24-13-14-28-31(41-22(3)38)30(35-32(39)23-11-9-8-10-12-23)29(40-21(2)37)19-34(28,5)27(24)17-18-33(25,26)4/h8-12,20,24-31H,13-19H2,1-7H3,(H,35,39)/t20-,24+,25+,26+,27-,28-,29-,30-,31+,33+,34+/m0/s1 566.37 BXGC0016823 Mandarone C C20H20O4 IIOBFLRWFIJSIZ-FQEVSTJZSA-N Cc1cc2c(o1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CC=CC2(C)C InChI=1S/C20H20O4/c1-10-8-11-16(22)14-12(21)9-13-19(2,3)6-5-7-20(13,4)15(14)17(23)18(11)24-10/h5-6,8-9,22-23H,7H2,1-4H3/t20-/m0/s1 (11bS)-7,11-dihydroxy-4,4,9,11b-tetramethyl-1H-naphtho[2,1-f][1]benzofuran-6-one 324.14 15478794 BXGC0016824 Sophoranochromene C30H34O4 CVRQUKAFPCFUQW-MHZLTWQESA-N CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1cc(CC=C(C)C)c2c(c1)C=CC(O2)(C)C)C InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3/t27-/m0/s1 (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 458.25 5321396 CHEMBL3393209 BXGC0016825 Ambonic acid C31H48O3 HTNUCKDQVIZWMJ-UMUCOWQQSA-N C=C([C@H](C(=O)O)C)CCC([C@H]1CCC2([C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)/t20?,21-,22-,23?,24?,28-,29?,30-,31+/m1/s1 468.36 5317860 BXGC0016826 Arnoamine C C22H17N3O2 KNQDHHRMPVESSY-KGVSQERTSA-N C/C=C(/C(=Nc1cc2c3n1c1ccccc1c1c3c(c(c2)O)ncc1)O)\C InChI=1S/C22H17N3O2/c1-3-12(2)22(27)24-18-11-13-10-17(26)20-19-15(8-9-23-20)14-6-4-5-7-16(14)25(18)21(13)19/h3-11,26H,1-2H3,(H,24,27)/b12-3+ 355.13 73355236 CHEMBL2419310 BXGC0016827 3-(but-1-enyl)-2,4,4-trimethylcyclohex-2-en-1-ol C13H22O SPJJJLMGNIWHRG-VOTSOKGWSA-N CC/C=C/C1=C(C)C(O)CCC1(C)C InChI=1S/C13H22O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h6-7,12,14H,5,8-9H2,1-4H3/b7-6+ 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol 194.17 15715946 BXGC0016828 Xerophilusin J C22H30O8 WASCTSNYBVCLTC-FTBLTNGBSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31[C@H](O)O[C@]([C@H]2O)([C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)C2=O)O)(C)C InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-14,16-18,25-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,17-,18+,20-,21-,22+/m0/s1 422.19 636910 CHEMBL1802178 BXGC0016829 Hydroxy-Beta-Sanshool C16H25NO2 LHFKHAVGGJJQFF-UMYNZBAMSA-N C/C=C/C=C/C=C/CC/C=C/C(=NCC(O)(C)C)O InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8+,13-12+ (2E,6E,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide 263.19 10220912 CHEMBL2335715 BXGC0016830 Pyridoxine C8H11NO3.ClH ZUFQODAHGAHPFQ-UHFFFAOYSA-N OCc1c(CO)cnc(c1O)C.Cl InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H [3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyloxidanium;chloride 169.07 6019 CHEMBL1200756 BXGC0016831 n.a C34H56O6 PDDGXFLLKOJKQB-ZASMGKNMSA-N CC[C@H](C(C)C)/C=C/[C@@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CC[C@H](C2)O[C@@H]1O[C@H](O)[C@H]([C@H]([C@H]1O)O)O)C InChI=1S/C34H56O6/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(39-32-30(37)28(35)29(36)31(38)40-32)14-16-33(22,5)27(24)15-17-34(25,26)6/h8-9,11,19-23,25-32,35-38H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26-,27-,28+,29-,30+,31-,32+,33-,34-/m 560.41 BXGC0016832 Cynanester A C35H60O2 VGMFXIOVWIVEBC-UHFFFAOYSA-N CCCCCC(=O)OC1CCC2(C(C1(C)C)CCC1(C2CCC2C1(C)CCC1(C2C(CC)CC1)C)C)C InChI=1S/C35H60O2/c1-9-11-12-13-29(36)37-28-18-20-33(6)26(31(28,3)4)17-21-35(8)27(33)15-14-25-30-24(10-2)16-19-32(30,5)22-23-34(25,35)7/h24-28,30H,9-23H2,1-8H3 (1-ethyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexanoate 512.46 5316278 BXGC0016833 Manogenin C27H42O5 PBLXVDNSLUFVHF-GENYONHHSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1 446.3 10253011 BXGC0016834 n.a C31H36O8 MJWFUUHPIKTGPJ-BJFAXDSUSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@H]2[C@]1(C)[C@]1(C=C[C@H]([C@]1(C)C=O)c1ccoc1)O[C@@H]2O)(C)C(=O)C=C3)C)\C InChI=1S/C31H36O8/c1-7-17(2)25(34)38-24-21-22-27(3,16-37-21)11-9-20(33)29(22,5)23-26(35)39-31(30(23,24)6)12-8-19(28(31,4)15-32)18-10-13-36-14-18/h7-15,19,21-24,26,35H,16H2,1-6H3/b17-7+/t19-,21+,22-,23-,24+,26-,27-,28-,29-,30-,31+/m0/s1 536.24 71664786 BXGC0016835 Plumericidine C13H13NO3 WMPIWXGTGMOEMD-OQPBUACISA-N C[C@H](C1=C[C@@]2(OC1=O)CCc1c2cncc1)O InChI=1S/C13H13NO3/c1-8(15)10-6-13(17-12(10)16)4-2-9-3-5-14-7-11(9)13/h3,5-8,15H,2,4H2,1H3/t8-,13+/m1/s1 (7S)-3'-[(1R)-1-hydroxyethyl]spiro[5,6-dihydrocyclopenta[c]pyridine-7,5'-furan]-2'-one 231.09 45101897 BXGC0016836 ophiopogonin D C44H70O16 FHKHGNFKBPFJCB-LYLKFOBISA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t1 854.47 46173859 BXGC0016837 Uralsaponin Y C48H70O20 SSBMWWLCFVHYNK-XAAGFIOPSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@]3(C)C[C@H]2OC3=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H70O20/c1-18-25(50)26(51)31(56)39(62-18)67-35-30(55)28(53)33(38(59)60)66-41(35)68-34-29(54)27(52)32(37(57)58)65-40(34)63-23-10-11-46(6)22(43(23,2)3)9-12-48(8)36(46)21(49)15-19-20-16-44(4)17-24(64-42(44)61)45(20,5)13-14-47(19,48)7/h15,18,20,22- 966.45 86278367 BXGC0016838 n.a C20H34O2 BORUTNVEHDYDPQ-XRRSCZSISA-N C=C/C(=C/C[C@]1(O)[C@H](C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)CO)/C InChI=1S/C20H34O2/c1-6-15(2)10-13-20(22)16(3)8-9-17-18(4,14-21)11-7-12-19(17,20)5/h6,10,16-17,21-22H,1,7-9,11-14H2,2-5H3/b15-10+/t16-,17-,18-,19-,20+/m1/s1 306.26 BXGC0016839 Cryptophycin D C35H44N2O7 IEYSWBYGDJSUEZ-FBLQQVRNSA-N COc1ccc(cc1)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H](/C=C/c1ccccc1)C InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38)/b13-9+,15-14+/t24-,25-,29-,30+,31+/m1/s1 604.31 10371453 CHEMBL267072 BXGC0016840 n.a C6H11NO3S LBGAGBWSXXFWGZ-DGXRNCNBSA-N C[S@](=O)/C=C/C(=NCCO)O InChI=1S/C6H11NO3S/c1-11(10)5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+/t11-/m0/s1 177.05 BXGC0016841 n.a C21H24O7 HTVQTABGEGXRHO-CKJXQJPGSA-N COc1cc(ccc1O)C[C@H]1CO[C@@H]([C@H]1COC(=O)C)c1ccc(c(c1)O)O InChI=1S/C21H24O7/c1-12(22)27-11-16-15(7-13-3-5-18(24)20(8-13)26-2)10-28-21(16)14-4-6-17(23)19(25)9-14/h3-6,8-9,15-16,21,23-25H,7,10-11H2,1-2H3/t15-,16-,21+/m0/s1 388.15 BXGC0016842 Solasonine C45H73NO16 QCTMYNGDIBTNSK-JFUFHHEJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1 883.49 9942086 BXGC0016843 n.a C17H26O12 VFYACENSDOLJGQ-PGGOCHSHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@@H](C3)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1 422.14 BXGC0016844 Taxawallin G C26H38O9 DCJIAHGHYNSCLY-IKUFABFJSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H](C1=C)C[C@]1(O)C[C@@H](C(=C([C@H]([C@@H]2O)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C26H38O9/c1-12-17-10-26(32)11-19(34-15(4)28)13(2)21(24(26,6)7)22(35-16(5)29)23(31)25(17,8)20(30)9-18(12)33-14(3)27/h17-20,22-23,30-32H,1,9-11H2,2-8H3/t17-,18+,19+,20+,22-,23+,25+,26+/m1/s1 494.25 5321659 BXGC0016845 Hosenkoside A C48H82O20 JUKFJOYCFLIWIA-MDQYKXRHSA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO)C)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O20/c1-22(16-49)24-8-13-48(21-62-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,28(44)9-12-47(29,46)5)20-63-41-37(59)34(56)31(53)25(17-50)64-41)67-43-39(36(58)33(55)27(19-52)66-43)68-42-38(60)35(57)32(54)26(18-51)65-42/h22-43,49-61H,6- (2R,3R,4S,5S,6R)-2-[[(1R,2S,2'S,4aR,4bR,6aS,7R,8S,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2'-[(2S)-1-hydroxypropan-2-yl]-1,4a,10a,10b-te 978.54 102004530 BXGC0016846 (E)-Sesquilavandulol C15H26O JTSPVWIYQLSMER-NTEUORMPSA-N OCC(C(=C)C)C/C=C(/CCC=C(C)C)\C InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9+ (4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dien-1-ol 222.2 5352145 BXGC0016847 Garcinialiptone C C38H50O7 PNOWHQWZFXETJW-QBNHHQCHSA-N CC(=CC[C@]12C[C@@H](C[C@H](C(=C)C)CCC(=C)C)C([C@@](C2=O)(C2=C(C1=O)C[C@H](O2)C(O)(C)C)C(=O)c1ccc(c(c1)O)O)(C)C)C InChI=1S/C38H50O7/c1-21(2)11-12-24(23(5)6)17-26-20-37(16-15-22(3)4)32(42)27-19-30(36(9,10)44)45-33(27)38(34(37)43,35(26,7)8)31(41)25-13-14-28(39)29(40)18-25/h13-15,18,24,26,30,39-40,44H,1,5,11-12,16-17,19-20H2,2-4,6-10H3/t24-,26-,30+,37+,38-/m1/s1 618.36 46209650 CHEMBL1098253 BXGC0016848 Gypenoside VN2 C53H88O22 UCNLOHGFINIBHN-VFLQDQJJSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2C(=O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O) InChI=1S/C53H88O22/c1-23(2)10-9-14-53(67,22-69-45-40(64)38(62)35(59)28(19-54)71-45)25-11-16-52(8)33(25)26(56)18-31-50(6)15-13-32(49(4,5)30(50)12-17-51(31,52)7)73-48-44(75-46-41(65)37(61)34(58)24(3)70-46)43(27(57)21-68-48)74-47-42(66)39(63)36(60)29(20-55)7 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S) 1076.58 46849692 BXGC0016849 bruceoside A C32H42O16 AKSGLPBROCFVSE-RTWVGNKJSA-N OCC1OC(OC2=C[C@@]3(C)[C@H](C(C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)C(C(C1O)O)O InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12?,13-,15?,16+,19?,20?,21?,22 682.25 54607490 BXGC0016850 Kaurane-16,18-diol 18-acetate C22H36O3 AELNFENJKQXLPW-KYMPNAOUSA-N CC(=O)OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(C)O)C InChI=1S/C22H36O3/c1-15(23)25-14-19(2)9-5-10-20(3)17(19)8-11-22-12-16(6-7-18(20)22)21(4,24)13-22/h16-18,24H,5-14H2,1-4H3/t16-,17-,18+,19+,20-,21-,22+/m1/s1 348.27 102239831 BXGC0016851 6-Hydroxyandrostane-3,17-dione # C19H28O3 BZUNXTCIQIZKKN-NPFZYRJPSA-N O=C1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-16,21H,3-10H2,1-2H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1 (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 304.2 22296022 BXGC0016852 N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Benzamide C30H46N2O2 XIHQWIIPJIXLEO-FXHHUKKCSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C2)N=C(c1ccccc1)O)C)C InChI=1S/C30H46N2O2/c1-19(32(4)5)23-13-14-24-22-12-11-21-17-26(31-28(34)20-9-7-6-8-10-20)27(33)18-30(21,3)25(22)15-16-29(23,24)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21-,22-,23+,24-,25-,26+,27-,29+,30-/m0/s1 N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide 466.36 10863593 50135151 CHEMBL343365 BXGC0016853 n.a C45H54N8O10 YGXCETJZBDTKRY-ITDJUSPCSA-N CC[C@H]1N=C(O)[C@@H](N=C(c2ncccc2O)O)[C@H](C)OC(=O)[C@H](N=C([C@@H]2N(C(=O)[C@H](N(C(=O)[C@H]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CCC(=O)C2)O)c1ccccc1 InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37 866.4 BXGC0016854 cytisine C11H14N2O ANJTVLIZGCUXLD-RKDXNWHRSA-N O=c1cccc2n1C[C@H]1CNC[C@H]2C1 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9-/m1/s1 190.11 1549781 CHEMBL2374256 BXGC0016855 n.a C10H14O NETFCXRVZRPAMW-MRVPVSSYSA-N O=C1C=C(CC[C@H]1C)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h6,8H,1,4-5H2,2-3H3/t8-/m1/s1 150.1 BXGC0016856 Olitoriside C35H52O14 KQBVSIZPUWODNU-IURDVJGVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@](C2)(O)CCC2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22?,2 (3S,5S,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phen 696.34 10101203 BXGC0016857 n.a C26H42O3 UMVZFBCJEYISPX-XGLHVHMQSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CC=C([C@@H]2O)C(=O)C)C)O)C)C InChI=1S/C26H42O3/c1-7-23(3)12-8-13-24(4)18(23)11-14-25(5)19-10-9-17(16(2)27)22(29)26(19,6)21(28)15-20(24)25/h9,18-22,28-29H,7-8,10-15H2,1-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26+/m0/s1 1-[(1R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-7-ethyl-1,12-dihydroxy-4b,7,10a,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-2-yl]ethanone 402.31 42632548 BXGC0016858 Isosyringin C17H24O9 RJPNLTMZEMZWDA-CTYIEIGBSA-N OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O9/c1-23-10-6-9(7-11(24-2)13(10)19)4-3-5-25-17-16(22)15(21)14(20)12(8-18)26-17/h3-4,6-7,12,14-22H,5,8H2,1-2H3/b4-3+/t12-,14-,15+,16-,17-/m1/s1 (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 372.14 14861368 CHEMBL1939388 BXGC0016859 2-(4-Hydroxyphenyl)-5-hydroxy-3-(2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyloxy)-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one C33H40O21 MBFNAZBJKVFNKZ-ULPOSSGFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,2 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 772.21 12960461 BXGC0016860 anisodamine C17H23NO4 WTQYWNWRJNXDEG-ABSNHQIMSA-N OC[C@@H](c1ccccc1)C(=O)O[C@H]1CC2C[C@@H](C(C1)N2C)O InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14-,15?,16-/m0/s1 [(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate 305.16 442993 BXGC0016861 cis-p-menth-2-en-7-ol C10H18O JWRJGMUBDGIGRT-ZJUUUORDSA-N OC[C@H]1CC[C@H](C=C1)C(C)C InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,8-11H,4,6-7H2,1-2H3/t9-,10+/m1/s1 [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl]methanol 154.14 13747942 BXGC0016862 Ferulic Acid Acyl-b-D-glucoside C16H20O9 JWRQVQWBNRGGPK-JZYAIQKZSA-N OC[C@H]1O[C@@H](OC(=O)C=Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/t11-,13-,14+,15-,16+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 356.11 53978589 BXGC0016863 adonifoline C18H23NO7 MYOFCWPLRKBPJD-AQYQBICXSA-N CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1 365.15 15736564 BXGC0016864 5-hydroxy-7,8,2',5'-tetramethoxyflavone C19H18O7 ASXMBDKZHRLCAJ-UHFFFAOYSA-N COc1ccc(c(c1)c1cc(=O)c2c(o1)c(OC)c(cc2O)OC)OC InChI=1S/C19H18O7/c1-22-10-5-6-14(23-2)11(7-10)15-8-12(20)17-13(21)9-16(24-3)18(25-4)19(17)26-15/h5-9,21H,1-4H3 2-(2,5-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one 358.11 10948318 BXGC0016865 n.a C16H26O8 IKBSXSWJOQRTRW-RUMMPYIMSA-N OC/C(=C/C=C/C[C@H](C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)/C InChI=1S/C16H26O8/c1-9(7-17)5-3-4-6-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h3-5,10-14,16-21H,6-8H2,1-2H3/b4-3+,9-5+/t10-,11-,12-,13+,14-,16+/m1/s1 346.16 BXGC0016866 Rhetsinine C19H17N3O2 RAEOYMOPVHBBKE-UHFFFAOYSA-N CNc1ccccc1C(=O)N1CCc2c(C1=O)[nH]c1c2cccc1 InChI=1S/C19H17N3O2/c1-20-15-8-4-3-7-14(15)18(23)22-11-10-13-12-6-2-5-9-16(12)21-17(13)19(22)24/h2-9,20-21H,10-11H2,1H3 2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one 319.13 99652 50292374 CHEMBL508030 BXGC0016867 EINECS 226-974-9 C10H20O4 QEFNQQRVZDFDIJ-ZYUZMQFOSA-N OC[C@]([C@@H]1CC[C@@]([C@@H](C1)O)(C)O)(O)C InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1 (1R,2R,4R)-4-[(2S)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 204.14 10889000 BXGC0016868 n.a C33H42O12 BLGTYTHSUARYLI-KNIUGVHDSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@@H](OC(=O)C)C[C@@H]([C@@]3([C@H]2[C@@H]([C@]2(C1=C(C)[C@H](C2)O)C(OC(=O)c1ccccc1)(C)C)OC3)O)O InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)45-29(39)20-11-9-8-10-12-20)24(16)25(43-18(3)35)27(44-19(4)36)31(7)23(42-17(2)34)13-22(38)33(40)15-41-28(32)26(31)33/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1 630.27 11814223 BXGC0016869 magnolialide C15H20O3 STUGAIDUQVESQE-WJNVRWDZSA-N CC1=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]2([C@@H](CC1)O)C InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-11,13,16H,2,4-7H2,1,3H3/t10-,11+,13-,15-/m0/s1 (3aS,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 248.14 636954 BXGC0016870 n.a C16H30O8 SNALOKSNSOHGKY-VQROGPIWSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](CC[C@H]2C)[C@@](CO)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3/t8-,9-,10-,11-,12-,13+,14-,15-,16-/m1/s1 350.19 BXGC0016871 Azukisaponin IV C48H76O20 SDSUINASRZZKPO-BPQUTZAJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@]5(C)C(=O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H, (3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2 972.49 102234617 BXGC0016872 4-cresyl acetate C9H10O2 AMZORBZSQRUXNC-UHFFFAOYSA-N CC(=O)Oc1ccccc1C InChI=1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3 (2-methylphenyl) acetate 150.07 10778 BXGC0016873 Adiantone C29H48O DCBAVUVLEYSTPU-LMDOITEXSA-N CC(=O)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21+,22+,23-,24-,26+,27+,28-,29-/m1/s1 1-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone 412.37 15558363 BXGC0016874 Tenuiphenone B C25H30O15 ACDGKRITKJCDLI-QUVGRWIJSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1O)C(=O)c1cccc(c1)O)O InChI=1S/C25H30O15/c26-5-9-15(30)20(35)22(37)24(39-9)12-17(32)11(14(29)7-2-1-3-8(28)4-7)18(33)13(19(12)34)25-23(38)21(36)16(31)10(6-27)40-25/h1-4,9-10,15-16,20-28,30-38H,5-6H2/t9-,10-,15-,16-,20+,21+,22-,23-,24+,25+/m1/s1 (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone 570.16 11642656 BXGC0016875 Mulberrofuran Y C25H28O5 WLJKBVCQTOXSPP-LZYBPNLTSA-N COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)cc(o2)c1cc(O)cc(c1)O InChI=1S/C25H28O5/c1-15(2)6-5-7-16(3)8-9-20-21-13-23(17-10-18(26)12-19(27)11-17)30-24(21)14-22(28)25(20)29-4/h6,8,10-14,26-28H,5,7,9H2,1-4H3/b16-8+ 5-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl]benzene-1,3-diol 408.19 10621441 CHEMBL448850 BXGC0016876 (4R,6R,7E)-6-methoxy-4,8,13-trimethyl-11-oxabicyclo[8.3.0]trideca-7,12,14-trien-2-one C16H22O3 JUFDIKOOORFASQ-WCXSNEHCSA-N CO[C@@H]1C[C@@H](C)CC(=O)c2c(C/C(=C/1)/C)occ2C InChI=1S/C16H22O3/c1-10-5-13(18-4)6-11(2)8-15-16(14(17)7-10)12(3)9-19-15/h6,9-10,13H,5,7-8H2,1-4H3/b11-6+/t10-,13-/m1/s1 (6R,8R,9E)-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-4-one 262.16 11747425 CHEMBL492208 BXGC0016877 Typhaneoside C34H42O20 POMAQDQEVHXLGT-QQVXUORWSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20 3-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 770.23 5489389 BXGC0016878 m-Methyl-p-hydroxy-cinnamic acid C10H10O3 NBGWMNZWLGXONC-HWKANZROSA-N OC(=O)/C=C/c1ccc(c(c1)C)O InChI=1S/C10H10O3/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoic acid 178.06 5319676 BXGC0016879 n.a C30H50O2 PSZDOEIIIJFCFE-BCYHNWTNSA-N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@H]2CC(CC1)(C)C)C InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23-,24+,27+,28-,29-,30-/m1/s1 (3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 442.38 12114939 BXGC0016880 stemoenonine C22H27NO7 IBSIXTBWRINYOT-AHIFVVERSA-N CC[C@H]1[C@H]2[C@H](O[C@@]31C=C(C(=O)O3)C)CCCN1[C@@]2(O)C(=O)C=C1[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H27NO7/c1-4-13-18-15(29-21(13)10-12(3)20(26)30-21)6-5-7-23-14(9-17(24)22(18,23)27)16-8-11(2)19(25)28-16/h9-11,13,15-16,18,27H,4-8H2,1-3H3/t11-,13-,15+,16-,18-,21-,22+/m0/s1 417.18 24896938 CHEMBL521126 BXGC0016881 Geranyl vinyl ether C12H20O YBKJFYRRNMFOPP-FMIVXFBMSA-N C=COC/C=C(/CCC=C(C)C)\C InChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,9H,1,6,8,10H2,2-4H3/b12-9+ (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene 180.15 5365842 BXGC0016882 3-Dehydroteasterone C28H46O4 SVBMASFUJDIDJC-XFJIFGBKSA-N O=C1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 (5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione 446.34 14353979 BXGC0016883 n.a C30H24O12 NSEWTSAADLNHNH-OBEFGQGQSA-N Oc1cc(O)c2c(c1)O[C@]1([C@@H]([C@@H]2c2c(O1)cc(c1c2O[C@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29-,30-/m1/s1 576.13 BXGC0016884 (+)-sesamolinol C20H20O7 OJVGWDJIYBTWDS-NSMLZSOPSA-N COc1cc(ccc1O)O[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1 4-[[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol 372.12 100916214 BXGC0016885 n.a C30H50O3 GVYIGTMZMGNPPT-AXLUDCLJSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C InChI=1S/C30H50O3/c1-18(17-31)19-10-12-27(4)14-15-28(5)20(25(19)27)8-9-22-29(28,6)13-11-21-26(2,3)23(32)16-24(33)30(21,22)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1 458.38 BXGC0016886 Papaverine Hydrochloride C20H21NO4.ClH UOTMYNBWXDUBNX-UHFFFAOYSA-N COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC.Cl InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydron;chloride 339.15 6084 CHEMBL98123 BXGC0016887 guavacoumaric acid C39H54O7 ADBNLBJPUAZWEK-HWRJJQNZSA-N O=C(/C=C\c1ccc(cc1)O)OC[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9-/t23-,24+,28-,29-,3 (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 634.39 101211344 BXGC0016888 n.a C15H24O JGINTSAQGRHGMG-DCDVMTSPSA-N OC/C(=C\CC[C@]1(C)[C@@H]2CC=C([C@H]1C2)C)/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-/t13-,14-,15-/m1/s1 220.18 BXGC0016889 16-hydroxylup-20(29)-en-3-one C30H48O2 SOKRNBGSNZXYIO-GEWJJWOZSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,24-,25+,27-,28+,29+,30+/m0/s1 (1R,3aS,4S,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 440.37 101316848 CHEMBL4093424 BXGC0016890 1,3,5-Trihydroxy-2,8-Bis(3-Methylbut-2-Enyl)-10-Methyl-9-Acridone C24H27NO4 DYCRIHPNHAPQTH-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(n2C)c(O)ccc1CC=C(C)C)C InChI=1S/C24H27NO4/c1-13(2)6-8-15-9-11-18(26)22-20(15)24(29)21-17(25(22)5)12-19(27)16(23(21)28)10-7-14(3)4/h6-7,9,11-12,26-28H,8,10H2,1-5H3 1,3,5-trihydroxy-10-methyl-2,8-bis(3-methylbut-2-enyl)acridin-9-one 393.19 10385901 50336476 CHEMBL464846 BXGC0016891 Nortriptyline C19H21N PHVGLTMQBUFIQQ-UHFFFAOYSA-N CNCCC=C1c2ccccc2CCc2c1cccc2 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 3-(5,6-dihydrodibenzo[2,1-b:2',1'-f][7]annulen-11-ylidene)-N-methylpropan-1-amine 263.17 4543 DB00540 21B 112777 CHEMBL445 BXGC0016892 3-Octanol, acetate C10H20O2 STZUZYMKSMSTOU-SNVBAGLBSA-N CCCCC[C@H](OC(=O)C)CC InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3/t10-/m1/s1 [(3R)-octan-3-yl] acetate 172.15 11593514 BXGC0016893 Coclaurine C17H19NO3 LVVKXRQZSRUVPY-UHFFFAOYSA-O COc1cc2CC[NH2+]C(c2cc1O)Cc1ccc(cc1)O InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1 1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol 286.14 44229189 BXGC0016894 n.a C31H50O5 IALIXKZHWNJJRJ-HGPHWDLLSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)C[C@H]([C@@]1([C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C)O)C(=O)O InChI=1S/C31H50O5/c1-17-11-12-31(25(35)36)14-13-27(5)19(23(31)18(17)2)9-10-21-28(27,6)16-22(33)30(8)26(3,4)24(34)20(32)15-29(21,30)7/h9,17-18,20-24,32-34H,10-16H2,1-8H3,(H,35,36)/t17-,18+,20-,21+,22-,23+,24+,27-,28-,29-,30+,31+/m1/s1 502.37 BXGC0016895 n.a C19H20O6 FRISOFZUHCOQEC-YFHOEESVSA-N COc1ccc(cc1)/C=C\C(=O)c1c(O)cc(c(c1OC)OC)OC InChI=1S/C19H20O6/c1-22-13-8-5-12(6-9-13)7-10-14(20)17-15(21)11-16(23-2)18(24-3)19(17)25-4/h5-11,21H,1-4H3/b10-7- (Z)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one 344.13 BXGC0016896 Furcatoside A C32H42O14 USYGRXORRSAVFG-LZBMLJISSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(O)COC(=O)C)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O14/c1-17(2)12-25(36)46-30-26-22(10-11-32(26,40)16-44-18(3)33)20(13-42-30)14-43-31-29(39)28(38)27(37)23(45-31)15-41-24(35)9-6-19-4-7-21(34)8-5-19/h4-9,13,17,22-23,26-31,34,37-40H,10-12,14-16H2,1-3H3/b9-6+/t22-,23-,26-,27-,28+,29-,30+,31-,32 [(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate 650.26 101316455 BXGC0016897 Cyclohexyl isothiocyanate C7H11NS MZSJGCPBOVTKHR-UHFFFAOYSA-N S=C=NC1CCCCC1 InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2 isothiocyanatocyclohexane 141.06 14289 BXGC0016898 malvidin-3-O-glucoside-4 vinyl C56H42O12 WZKKRZSJTLGPHH-QGYUWUKLSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,5 5-[(2S,3S)-4-[(E)-2-[(2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3 906.27 16138152 CHEMBL2230305 BXGC0016899 deoxyarteannuin B C15H20O2 FRCNDCUEKFCJQI-GVUJHPQVSA-N CC1=C[C@]23[C@@H](CC1)[C@H](C)CC[C@H]3C(=C)C(=O)O2 InChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10,12-13H,3-7H2,1-2H3/t10-,12+,13+,15-/m1/s1 (3aS,6R,6aS,10aS)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-2-one 232.15 636625 BXGC0016900 Norstaminolactone A C38H45NO12 HBQNTFBQEGIAOY-CWUCWMPNSA-N CNC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@]3(O[C@@]1(C)C(=O)O3)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O InChI=1S/C38H45NO12/c1-20(40)46-26-18-25-35(3,4)30(42)28(47-21(2)41)31(49-33(44)23-16-12-9-13-17-23)36(25,5)29-27(48-32(43)22-14-10-8-11-15-22)24(19-39-7)37(6)34(45)50-38(26,29)51-37/h8-17,24-31,39,42H,18-19H2,1-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37 707.29 11146922 BXGC0016901 (1S,7abeta)-Hexahydro-2alpha-[(beta-D-glucopyranosyl)oxy]-3beta-(hydroxymethyl)-1H-pyrrolizine-1alpha,7alpha-diol C14H25NO9 OJXPOESQKZPFOR-NCLRVDEFSA-N OC[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]2N1CC[C@@H]2O)O InChI=1S/C14H25NO9/c16-3-5-13(10(20)8-6(18)1-2-15(5)8)24-14-12(22)11(21)9(19)7(4-17)23-14/h5-14,16-22H,1-4H2/t5-,6+,7-,8-,9-,10+,11+,12-,13-,14+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,7S,8R)-1,7-dihydroxy-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 351.15 21576629 BXGC0016902 vertilecanin B C15H14N2O4 FXLBJCPJRLNNME-CQSZACIVSA-N OC(=O)CNC(=O)c1ccc(cn1)[C@@H](c1ccccc1)O InChI=1S/C15H14N2O4/c18-13(19)9-17-15(21)12-7-6-11(8-16-12)14(20)10-4-2-1-3-5-10/h1-8,14,20H,9H2,(H,17,21)(H,18,19)/t14-/m1/s1 2-[[5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetic acid 286.1 10708329 CHEMBL459408 BXGC0016903 Ajmaline C20H26N2O2 CJDRUOGAGYHKKD-RQBLFBSQSA-N CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[C@H]2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 326.2 6100671 BXGC0016904 Diglycerol C6H14O5 GPLRAVKSCUXZTP-UHFFFAOYSA-N OCC(COCC(CO)O)O InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2 3-(2,3-dihydroxypropoxy)propane-1,2-diol 166.08 42953 BXGC0016905 7-phenylhept-2-ene-4,6-diyn-1-yl acetate C15H12O2 JEAKICNMCJBNSA-RUDMXATFSA-N CC(=O)OC/C=C/C#CC#Cc1ccccc1 InChI=1S/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+ [(E)-7-phenylhept-2-en-4,6-diynyl] acetate 224.08 23274467 BXGC0016906 n.a C48H82O18 RLDVZILFNVRJTL-SEHYRGLNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H 946.55 BXGC0016907 3-Oxoanticopalic Acid C20H30O3 HZIPQMQRBXJVNO-KSVKHWKZSA-N C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C InChI=1S/C20H30O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-16H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,20+/m0/s1 (E)-5-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid 318.22 13858184 CHEMBL2036467 BXGC0016908 n.a C58H84O26 VTQOMMYPKOPITN-JSYOBCOMSA-N CO[C@H]([C@@H]1Cc2cc3cc(O[C@@H]4C[C@H](OC(=O)C)[C@@H]([C@H](O4)C)O[C@H]4C[C@@H](O)[C@@H]([C@@H](O4)C)OC)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@H]([C@@](C3)(C)O)OC(=O)CC)[C@H]([C@H](O2)C)O)[C@H]([C@@H](O1)C)O)O)O)C)C(=O)[C@ InChI=1S/C58H84O26/c1-13-38(62)82-57-28(8)77-43(21-58(57,10)70)81-36-18-40(73-24(4)49(36)66)80-35-19-42(74-25(5)48(35)65)84-56-32(55(72-12)52(69)47(64)23(3)59)15-30-14-31-16-34(22(2)46(63)44(31)50(67)45(30)51(56)68)79-41-20-37(78-29(9)60)54(27(7)76-41)83- 1196.53 BXGC0016909 2beta-Hydroxy-3beta-(beta-D-glucopyranosyloxy)-27-hydroxy-28-[2-O-[3-O-D-apio-beta-D-furanosyl-4-O-(4-O-beta-D-galactopyranosyl-beta-D-xylopyranosyl)-6-deoxy-alpha-L-mannopyranosyl]-3-O-alpha-L-rhamnopyranosyl-4-O-(4-methoxystyrylcarbonyl)-6-deoxy-beta-D- C80H120O39 RQKQAXWOMIQHQI-FLQRPQLASA-N COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@ InChI=1S/C80H120O39/c1-32-46(87)50(91)54(95)66(107-32)116-61-59(113-45(86)17-12-35-10-13-36(104-9)14-11-35)34(3)109-70(62(61)117-69-57(98)60(115-71-63(99)80(103,30-84)31-106-71)58(33(2)108-69)114-65-53(94)49(90)42(28-105-65)112-67-55(96)51(92)47(88)40(26- (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy 1704.74 21669941 BXGC0016910 3beta-[4-Oxo-4-[[(S)-1-carboxy-4-guanidinobutyl]amino]butanoyloxy]-14-hydroxy-5beta-bufa-20,22-dienolide C34H50N4O8 VSYAVGJIENUTGR-LKWJOGBFSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C)O InChI=1S/C34H50N4O8/c1-32-14-11-22(46-29(41)10-8-27(39)38-26(30(42)43)4-3-17-37-31(35)36)18-21(32)6-7-25-24(32)12-15-33(2)23(13-16-34(25,33)44)20-5-9-28(40)45-19-20/h5,9,19,21-26,44H,3-4,6-8,10-18H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)/t21-,22+,23-,24+,2 (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid 642.36 102595428 BXGC0016911 Clausine I C14H11NO3 AMRVXYRVPBLMCN-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(C=O)cc(c1[nH]2)O InChI=1S/C14H11NO3/c1-18-9-2-3-12-10(6-9)11-4-8(7-16)5-13(17)14(11)15-12/h2-7,15,17H,1H3 1-hydroxy-6-methoxy-9H-carbazole-3-carbaldehyde 241.07 10657725 CHEMBL2036046 BXGC0016912 Rimuene C20H32 BAIWMJSLFJWAQP-WSTLGDPDSA-N C=C[C@@]1(C)CC[C@@]2([C@@H](C1)CC=C1[C@H]2CCCC1(C)C)C InChI=1S/C20H32/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17-,19+,20-/m1/s1 (2S,4aR,4bS,10aR)-2-ethenyl-2,4a,8,8-tetramethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthrene 272.25 12314971 BXGC0016913 n.a C31H50O5 BDEUTUVWHAOBSE-WFELXYPGSA-N CC[C@@H](CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@@]1(C)C=C(C(=O)C)[C@@H](C3)O)(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)CC)O InChI=1S/C31H50O5/c1-8-20(33)15-27(35)36-26-17-25-29(5)13-10-12-28(4,9-2)23(29)11-14-30(25,6)24-16-22(34)21(19(3)32)18-31(24,26)7/h18,20,22-26,33-34H,8-17H2,1-7H3/t20-,22+,23-,24-,25+,26-,28-,29-,30-,31+/m0/s1 502.37 BXGC0016914 3',4',5,7-Tetrahydroxy-6-(beta-D-glucopyranosyloxy)flavone C21H20O12 WJJFWGUVMIUWGG-QOUKUZOOSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-14-16(27)18(29)19(30)21(32-14)33-20-11(26)5-13-15(17(20)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,16,18-19,21-24,26-30H,6H2/t14-,16-,18+,19-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 5459939 BXGC0016915 pterosin S C14H18O4 VUTYSCZGARSHDC-SDBXPKJASA-N OCCc1c(C)cc2c(c1CO)C(=O)[C@H]([C@@H]2O)C InChI=1S/C14H18O4/c1-7-5-10-12(14(18)8(2)13(10)17)11(6-16)9(7)3-4-15/h5,8,13,15-17H,3-4,6H2,1-2H3/t8-,13-/m0/s1 (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-7-(hydroxymethyl)-2,5-dimethyl-2,3-dihydroinden-1-one 250.12 44201981 CHEMBL1864404 BXGC0016916 Lactose C12H22O11 GUBGYTABKSRVRQ-XLOQQCSPSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 84571 LBT BXGC0016917 n.a C22H24O11 KOBUGDLTCAJTND-CPCIYWDDSA-N OC[C@@H]1O[C@@H](Oc2cccc(c2[C@@H]2CC(=O)c3c(O2)cc(cc3O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-30-9-5-11(25)17-12(26)7-15(31-14(17)6-9)18-10(24)3-2-4-13(18)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-6,15-16,19-25,27-29H,7-8H2,1H3/t15-,16-,19+,20-,21+,22+/m0/s1 464.13 BXGC0016918 3-O-Glucosyllymocitrol C24H26O14 PRBUAZIWXABBBW-BFECWXROSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3OC)O)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O14/c1-33-10-6-8(4-5-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17-,24+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 538.13 5319025 BXGC0016919 Swerilactone G C18H18O5 QOJREGNIFUJIKR-BTDLBPIBSA-N C[C@H]1CC2=C([C@@H](O1)c1cccc3c1CCOC3=O)COC(=O)C2 InChI=1S/C18H18O5/c1-10-7-11-8-16(19)22-9-15(11)17(23-10)13-3-2-4-14-12(13)5-6-21-18(14)20/h2-4,10,17H,5-9H2,1H3/t10-,17-/m0/s1 (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one 314.12 46209850 BXGC0016920 7alpha-hydroxydehydroabieticacid C20H28O3 GPFVBJYXFRIOFB-HNBVOPMISA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(C)C)C InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17-,19-,20-/m1/s1 (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 316.2 13370053 CHEMBL604665 BXGC0016921 2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-methoxy-chromen-4-one C26H28O7 SFMXXEOUUFGNQC-OVCLIPMQSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)O)C/C=C(/CCC=C(C)C)\C)c1ccc(c(c1)O)O InChI=1S/C26H28O7/c1-14(2)6-5-7-15(3)8-10-17-19(28)13-21-22(23(17)30)24(31)26(32-4)25(33-21)16-9-11-18(27)20(29)12-16/h6,8-9,11-13,27-30H,5,7,10H2,1-4H3/b15-8+ 2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3-methoxychromen-4-one 452.18 11015855 CHEMBL457262 BXGC0016922 n.a C40H66O14 VMVVNMFBZCEQAV-SGJFDGIVSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)27(16-41)52-36)9-12-40(49-6)19(2)29-26(54-40)15-25-23-8-7-21-13-22(42)14-28(39(21,5)24(23)10-11-38(25,29)4)53-37-35(48)32(45)30(43)20(3)51-37/h7,18-20,22-37,41-48H,8-17H2,1-6H3/t18-,19-,20+,22+,23+,24-,2 770.45 BXGC0016923 n.a C30H48O6 BMPKVVLYKVNDQD-JOKWBPRCSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@@]1(O)[C@@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22+,23-,25-,26-,27-,28+,29+,30+/m1/s1 504.35 BXGC0016924 1,2-hexadecanediol C16H34O2 BTOOAFQCTJZDRC-UHFFFAOYSA-N CCCCCCCCCCCCCCC(CO)O InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3 hexadecane-1,2-diol 258.26 98037 BXGC0016925 ranaconitine C32H44N2O9 XTSVKUJYTUPYRJ-IOIHQWRNSA-N CCN1C[C@@]2(CCC(C34[C@@H]1[C@@](O)(C[C@H]23)[C@@]1([C@@]2([C@H]4C[C@H](C2OC)[C@H](C1)OC)O)O)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O9/c1-6-34-16-28(43-26(36)18-9-7-8-10-20(18)33-17(2)35)12-11-24(41-4)31-22-13-19-21(40-3)14-30(38,32(22,39)25(19)42-5)29(37,27(31)34)15-23(28)31/h7-10,19,21-25,27,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,21-,22-,23+,24?,25?,27-,28+,29-,30-,3 600.3 54607996 BXGC0016926 alpha-ODAP C5H8N2O5 FNXJKVNOUQAQMB-REOHCLBHSA-N NC[C@@H](C(=O)O)NC(=O)C(=O)O InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 (2S)-3-amino-2-(oxaloamino)propanoic acid 176.04 6454151 BXGC0016927 Rosmaquinone B C21H26O5 CEYZNONDZLXUNG-NYUBLWNDSA-N CO[C@H]1C2=C(C(=O)C(=O)C(=C2)C(C)C)[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3 InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1 358.18 46883407 CHEMBL1082065 BXGC0016928 alpha-Amyrin cinnamate C39H56O2 SKSWXHZBFRPYAH-WLTWKNCHSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C)/C=C/c1ccccc1 InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3/b17-14+/t26-,27+,30+,31-,32+,34+,36-,37+,38-,39-/m1/s1 [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-phenylprop-2-enoate 556.43 5471661 BXGC0016929 albiflorin C23H28O11 QQUHMASGPODSIW-MBOWWSQSSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@]3(COC(=O)c3ccccc3)C(=O)O[C@@]2(C)C[C@H]4O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22+,23-/m0/s1 480.16 15558591 CHEMBL1939883 BXGC0016930 Eclalbasaponin XII C48H78O22S AVWOAZKGRYJFOW-FQCYYIHJSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CC(C2(C3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)OS(=O)(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H78O22S/c1-43(2)14-15-48(42(61)68-39-36(59)33(56)30(53)23(18-49)64-39)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)67-41-38(35(58)32(55)25(20-51)66-41)69-71(62,63)70-40-37(60)34(57)31(54)24(19-50)65-40/h8,22- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxysulfonyloxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5 1038.47 6325124 BXGC0016931 Dipsacussaponin C C64H104O30 VLWAVQMAMACHCI-OYUGGWHLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C InChI=1S/C64H104O30/c1-25-36(70)39(73)43(77)53(85-25)90-47-26(2)86-56(46(80)50(47)93-55-45(79)41(75)49(32(21-66)88-55)92-54-44(78)40(74)48(31(20-65)87-54)91-52-42(76)37(71)29(68)22-83-52)94-51-38(72)30(69)23-84-57(51)89-35-12-13-60(5)33(61(35,6)24-67)11-1 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3 1352.66 102445601 BXGC0016932 Mansonone C C15H16O2 GREWJSSEUGRGIT-UHFFFAOYSA-N CC1=Cc2c(ccc(c2C(=O)C1=O)C)C(C)C InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione 228.12 21742 CHEMBL508283 BXGC0016933 Cirrhopetalanthin C30H22O6 CNLFNDMTGHNGIV-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1cc2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC InChI=1S/C30H22O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3-14,31-34H,1-2H3 1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol 478.14 9982511 CHEMBL359501 BXGC0016934 1,3,5-Tricaffeoylquinic acid C34H30O15 MSKVJEAKVWAQTA-JFPZSYFPSA-N O=C(O[C@@H]1CC(OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@H](C1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1 (3R,5R)-1,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxycyclohexane-1-carboxylic acid 678.16 10190081 BXGC0016935 (-)-Sparticarpin C17H16O5 QXSOYBBYHNOUSH-SJCJKPOMSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O InChI=1S/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1 (6aR,11aR)-2,3-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol 300.1 442823 BXGC0016936 Broussonetine U C18H33NO5 PRALTWWUFVAKLH-KZNAEPCWSA-N OCCCCC(=O)CCCCCCCCC1=N[C@@H]([C@H]([C@@H]1O)O)CO InChI=1S/C18H33NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h16-18,20-21,23-24H,1-13H2/t16-,17-,18-/m1/s1 13-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]-1-hydroxytridecan-5-one 343.24 101012236 BXGC0016937 vestitone C16H14O5 WQCJOKYOIJVEFN-ZDUSSCGKSA-N COc1ccc(c(c1)O)[C@@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 (3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 286.08 439310 CHEMBL4216686 BXGC0016938 Asiaticoside B C37H54O9 OICQARGRQPYOBP-CTECLONPSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)C=C(O[C@H]1C2)C(=O)C(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H54O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h10,13,18-19,21,23-24,26-28,30-32,39,41-42H,9,11-12,14-17H2,1-8H3/t19-,21-,23+,24+,26+ 642.38 16091660 CHEMBL449193 BXGC0016939 8-.alpha.-11-elemodiol C14H24O2 QKVCTWTVHSDDGI-ZGVCCVRISA-N C=C[C@@H]1C[C@@H](O)C(C[C@H]1C(=C)C)C(O)(C)C InChI=1S/C14H24O2/c1-6-10-7-13(15)12(14(4,5)16)8-11(10)9(2)3/h6,10-13,15-16H,1-2,7-8H2,3-5H3/t10-,11+,12?,13-/m1/s1 (1R,4R,5S)-5-ethenyl-2-(2-hydroxypropan-2-yl)-4-prop-1-en-2-ylcyclohexan-1-ol 224.18 91746673 BXGC0016940 n.a C26H35ClO10 HONCJSMMDBFKAX-UMZFHEKASA-N CC(=O)O[C@H]1CCC(=C)[C@H](Cl)[C@H]2[C@@]([C@H]([C@@H]3[C@]1(C)[C@H](CC[C@]13OC1)OC(=O)C)OC(=O)C)(O)[C@@H](C)C(=O)O2 InChI=1S/C26H35ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h13,17-22,32H,1,7-11H2,2-6H3/t13-,17-,18-,19-,20+,21-,22-,24-,25-,26-/m0/s1 542.19 24775141 BXGC0016941 n.a C20H18O7 ZCVDLJXIVVGRBZ-INIZCTEOSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1cc(O)c2c(c1)C[C@@H](C(O2)(C)C)O InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3/t16-/m0/s1 370.11 BXGC0016942 n.a C42H70O13 YHVZKDRAJHNHJX-HYIBBFQISA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(=C)CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O13/c1-20(2)10-9-11-21(3)22-12-14-42(8)29(22)23(45)16-28-40(6)17-24(46)36(39(4,5)27(40)13-15-41(28,42)7)55-38-35(33(50)31(48)26(19-44)53-38)54-37-34(51)32(49)30(47)25(18-43)52-37/h10,22-38,43-51H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25-,26-,2 782.48 BXGC0016943 Parishin B C32H40O19 UNLDMOJTKKEMOG-IWOWLDPGSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)CC(C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36)/t19-,20-,23-,24-,25+,26+,27-, 3-hydroxy-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]pentanoic acid 728.22 44715528 BXGC0016944 Hypaconine C24H39NO8 BQTYHFZQSAKNQU-JBHPJWCOSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2O)([C@H]([C@@H]1O)OC)O)O)OC InChI=1S/C24H39NO8/c1-25-9-21(10-30-2)7-6-12(31-3)23-11-8-22(28)18(26)13(11)24(29,19(27)20(22)33-5)14(17(23)25)15(32-4)16(21)23/h11-20,26-29H,6-10H2,1-5H3/t11-,12+,13-,14+,15+,16-,17-,18-,19+,20+,21+,22-,23+,24-/m1/s1 469.27 101671038 BXGC0016945 n.a C22H22O12 JNHIUGKYXOYDMR-LJDWRWTJSA-N OC[C@@H]1O[C@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)O)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-13-3-2-8(4-9(13)24)14-6-11(26)16-10(25)5-12(27)20(21(16)32-14)34-22-19(30)18(29)17(28)15(7-23)33-22/h2-6,15,17-19,22-25,27-30H,7H2,1H3/t15-,17-,18+,19-,22+/m0/s1 478.11 BXGC0016946 (3S)-3abeta,4,5,5a,6,7,9abeta,9balpha-Octahydro-3beta,5aalpha,9-trimethyl-4beta,6alpha-dihydroxynaphtho[1,2-b]furan-2(3H)-one C15H22O4 GSNMNPBWIVTHHA-YGZRBXPVSA-N CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](C2)O)C)C)O InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h4,8-13,16-17H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13-,15-/m0/s1 (3S,3aR,4S,5aR,6R,9aS,9bR)-4,6-dihydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 266.15 14335233 BXGC0016947 n.a C30H46O4 KNEXUHUBWRLDNK-MKLORTINSA-N O[C@@H]1C[C@@]2(C)C(=CC[C@@]3([C@@H]2CC=C2[C@@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C(=O)O)C)C([C@@H]1O)(C)C InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,10,19-20,22-23,31-32H,9,11-17H2,1-7H3,(H,33,34)/t19-,20+,22+,23+,27-,28+,29+,30-/m0/s1 (4aS,6aS,6aS,6bR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid 470.34 44576059 CHEMBL519321 BXGC0016948 1,2-Diethylcyclohexadecane C20H40 WTKPOZCPQVMNOI-UHFFFAOYSA-N CCC1CCCCCCCCCCCCCCC1CC InChI=1S/C20H40/c1-3-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(19)4-2/h19-20H,3-18H2,1-2H3 1,2-diethylcyclohexadecane 280.31 536940 BXGC0016949 3',4'-Dihydroxywogonin C18H16O7 YSSFBMRXSHCURK-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(cc2O)O InChI=1S/C18H16O7/c1-22-13-5-4-9(6-15(13)23-2)14-8-11(20)16-10(19)7-12(21)17(24-3)18(16)25-14/h4-8,19,21H,1-3H3 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one 344.09 5316844 BXGC0016950 Notoamide F C27H31N3O4 RWPUAUNPEMCSNR-CZQHCSHRSA-N CO[C@H]1c2c3ccc4c(c3[nH]c2C([C@H]2[C@]31N=C(O)[C@@]1(N(C3=O)CCC1)C2)(C)C)C=CC(O4)(C)C InChI=1S/C27H31N3O4/c1-24(2)11-9-14-16(34-24)8-7-15-18-20(28-19(14)15)25(3,4)17-13-26-10-6-12-30(26)23(32)27(17,21(18)33-5)29-22(26)31/h7-9,11,17,21,28H,6,10,12-13H2,1-5H3,(H,29,31)/t17-,21-,26-,27+/m0/s1 461.23 25180710 CHEMBL461207 BXGC0016951 yadanzioside F C29H38O16 BYBDRFPMKPUWDZ-UHFFFAOYSA-N OCC1OC(OC2=CC3(C)C(C(C2=O)C)CC2C45C3C(O)C(O)C(C5C(C(=O)O2)OC(=O)C)(OC4)C(=O)OC)C(C(C1O)O)O InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3 642.22 13657696 BXGC0016952 Shanciol H C27H26O7 UBJDLKGJDZONCO-ZBLYBZFDSA-N COc1cc(O)cc2c1c1cc3c(cc1CC2)O[C@H]([C@@H]3COC(=O)C)c1ccc(c(c1)OC)O InChI=1S/C27H26O7/c1-14(28)33-13-21-20-12-19-15(4-5-16-8-18(29)11-25(32-3)26(16)19)9-23(20)34-27(21)17-6-7-22(30)24(10-17)31-2/h6-12,21,27,29-30H,4-5,13H2,1-3H3/t21-,27+/m1/s1 [(9R,10S)-3-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-1-methoxy-5,6,9,10-tetrahydronaphtho[1,2-f][1]benzofuran-10-yl]methyl acetate 462.17 102097660 BXGC0016953 n.a C29H48O HCXVJBMSMIARIN-ZETWWWAOSA-N CC[C@@H](C(C)C)C=C[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m0/s1 412.37 BXGC0016954 CatharsitoxinC C10H16N2 KLLRPLZFCXKGFP-UHFFFAOYSA-N CC(c1cnc2n1CCCC2)C InChI=1S/C10H16N2/c1-8(2)9-7-11-10-5-3-4-6-12(9)10/h7-8H,3-6H2,1-2H3 3-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine 164.13 9855566 BXGC0016955 n.a C13H16O3 BTRXVUWHEUEVOS-UHFFFAOYSA-N OCCc1c(CO)cc2c(c1C)C(=O)CC2 InChI=1S/C13H16O3/c1-8-11(4-5-14)10(7-15)6-9-2-3-12(16)13(8)9/h6,14-15H,2-5,7H2,1H3 220.11 BXGC0016956 cedr-8(15)-en-9-ol C15H24O DJYWGTBEZVORGE-CVWWDKSYSA-N OC1C[C@]23C[C@@H](C1=C)C([C@@H]3CC[C@H]2C)(C)C InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3/t9-,11+,12?,13+,15-/m1/s1 220.18 21119906 BXGC0016957 n.a C21H32O15 FIGUSWFYYYSJLX-CEMHTAPLSA-N OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@@H]3[C@H]2[C@H](O)[C@H]2[C@@H]3O2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O15/c22-1-6-10(24)13(27)15(29)20(33-6)32-4-5-3-31-19(9-8(5)12(26)18-17(9)35-18)36-21-16(30)14(28)11(25)7(2-23)34-21/h3,6-30H,1-2,4H2/t6-,7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17-,18+,19+,20-,21+/m1/s1 524.17 BXGC0016958 n.a C30H26O6 RMJJLXGYVBLVFH-UHFFFAOYSA-N COc1cc2c(c(c1O)c1c(O)cc3c(c1OC)c1ccc(cc1CC3)O)CCc1c2ccc(c1)O InChI=1S/C30H26O6/c1-35-25-14-23-20-9-6-18(31)11-15(20)5-8-22(23)27(29(25)34)28-24(33)13-17-4-3-16-12-19(32)7-10-21(16)26(17)30(28)36-2/h6-7,9-14,31-34H,3-5,8H2,1-2H3 482.17 BXGC0016959 n.a C20H30O6 HAPYGVXWHYQMIJ-GEINJRJHSA-N OOC(C1=C[C@@]23OO[C@H]1C[C@@H]3[C@@]1([C@@H](CC2)[C@](C)(CCC1)C(=O)O)C)(C)C InChI=1S/C20H30O6/c1-17(2,25-23)12-11-20-9-6-14-18(3,15(20)10-13(12)24-26-20)7-5-8-19(14,4)16(21)22/h11,13-15,23H,5-10H2,1-4H3,(H,21,22)/t13-,14+,15+,18-,19-,20-/m0/s1 366.2 97044524 BXGC0016960 n.a C34H55NO3 HXFWYUHXECJSGF-WJOKGBTCSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1cc(CC=C(C)C)cc2 InChI=1S/C34H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(36)38-26-31(34(4,5)37)30-25-35-32-23-22-28(24-29(30)32)21-20-27(2)3/h20,22-25,31,35,37H,6-19,21,26H2,1-5H3/t31-/m1/s1 525.42 BXGC0016961 14-acetoxygelsenicine C21H24N2O5 MLBPCDDHLQCMGP-RAXDMVSQSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3[C@H]([C@H]2OC[C@H]13)OC(=O)C)CC InChI=1S/C21H24N2O5/c1-4-14-17-12-10-27-19(18(17)28-11(2)24)21(9-15(12)22-14)13-7-5-6-8-16(13)23(26-3)20(21)25/h5-8,12,15,17-19H,4,9-10H2,1-3H3/t12-,15+,17-,18-,19-,21+/m1/s1 384.17 11962104 CHEMBL497706 BXGC0016962 2-PHENYLDODECANE C18H30 VRPRIAVYSREHAN-UHFFFAOYSA-N CCCCCCCCCCC(c1ccccc1)C InChI=1S/C18H30/c1-3-4-5-6-7-8-9-11-14-17(2)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3 dodecan-2-ylbenzene 246.23 17628 BXGC0016963 3-O-(2'E ,4'E-decadienoyl)-20-O-acetylingenol C32H44O7 SYXKKJDQNXPUSI-HDJUQUQRSA-N CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)C)C InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1 540.31 11620845 CHEMBL444960 BXGC0016964 cumambrin A C17H22O5 XMJROHDIQQOWTO-NRPXGKOBSA-N CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2)C InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12+,13+,14-,15-,17-/m1/s1 [(3aR,4S,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate 306.15 174867 CHEMBL190755 BXGC0016965 sandrapin D C36H44O14 JTROEEVVYGRQMU-GROLTZPXSA-N COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H](C2[C@@]1(C)C(=O)[C@@H]1[C@@H]([C@@]3([C@@](O2)(C1=C)[C@H](OC(=O)C)C(=O)O[C@H]3c1ccoc1)C)O)OC(=O)/C(=C/C)/C InChI=1S/C36H44O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h11-13,15,21,23-24,26-30,41H,3,14H2,1-2,4-10H3/b16-11+/t21-,23+,24-,26-,27-,28- 700.27 101273497 BXGC0016966 Isoharringtonine C28H37NO9 CAOHZEUEVKYHPF-WPXGXWFTSA-N COC(=O)[C@H]([C@@](C(=O)OC1C(=CC23C1c1cc4OCOc4cc1CCN3CCC2)OC)(CCC(C)C)O)O InChI=1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22?,23?,24-,27?,28-/m1/s1 531.25 9871679 BXGC0016967 4-Oxobicyclo(3.2.2)nona-2,6-dien-3-yl benzoate C16H14O3 PKOZWNBFTGKTDQ-UHFFFAOYSA-N O=C(c1ccccc1)OC1=CC2CCC(C1=O)C=C2 InChI=1S/C16H14O3/c17-15-12-8-6-11(7-9-12)10-14(15)19-16(18)13-4-2-1-3-5-13/h1-6,8,10-12H,7,9H2 (4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl) benzoate 254.09 569791 BXGC0016968 Indioside J C48H78O18 CUCZREQAASDFOM-JWHBEXEXSA-N CCCO[C@@H]1O[C@@H](C[C@@H]1C)[C@@]1(O)O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C InChI=1S/C48H78O18/c1-8-15-58-42-20(2)16-31(63-42)48(57)21(3)32-29(66-48)18-28-26-10-9-24-17-25(11-13-46(24,6)27(26)12-14-47(28,32)7)61-45-41(65-44-38(55)36(53)34(51)23(5)60-44)39(56)40(30(19-49)62-45)64-43-37(54)35(52)33(50)22(4)59-43/h9,20-23,25-45,49-5 942.52 57409121 CHEMBL2036077 BXGC0016969 Xanthone der. C14H10O6 YUPPWYNUUOSXAI-UHFFFAOYSA-N COc1ccc2c(c1O)oc1c(c2=O)c(O)cc(c1)O InChI=1S/C14H10O6/c1-19-9-3-2-7-12(17)11-8(16)4-6(15)5-10(11)20-14(7)13(9)18/h2-5,15-16,18H,1H3 1,3,5-trihydroxy-6-methoxyxanthen-9-one 274.05 5479775 BXGC0016970 n.a C15H18O3 XLYBDSYQEKATOJ-FPHBVAISSA-N O=C/C=C(\C[C@H]1OC(=O)C(=C)[C@@H]1/C=C/C(=C)C)/C InChI=1S/C15H18O3/c1-10(2)5-6-13-12(4)15(17)18-14(13)9-11(3)7-8-16/h5-8,13-14H,1,4,9H2,2-3H3/b6-5+,11-7-/t13-,14+/m0/s1 246.13 BXGC0016971 2-(aminomethyl)phenol C7H9NO KPRZOPQOBJRYSW-UHFFFAOYSA-N NCc1ccccc1O InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2 2-(aminomethyl)phenol 123.07 70267 50446752 CHEMBL155572 BXGC0016972 n.a C31H46O5 VYYRFVUZZLMBPA-QOTGBRPGSA-N CC(=CC[C@@]1(C)C2=C(C[C@H](O2)[C@](CCC=C(C)C)(O)C)C(=O)[C@@](C1=O)(CC=C(C)C)C(=O)C(C)C)C InChI=1S/C31H46O5/c1-19(2)12-11-15-30(10,35)24-18-23-26(33)31(17-14-21(5)6,25(32)22(7)8)28(34)29(9,27(23)36-24)16-13-20(3)4/h12-14,22,24,35H,11,15-18H2,1-10H3/t24-,29-,30-,31+/m0/s1 498.33 BXGC0016973 Guvacine Hydrochloride C6H9NO2.ClH FGNUNVVTHHKDAM-UHFFFAOYSA-N OC(=O)C1=CCCNC1.Cl InChI=1S/C6H9NO2.ClH/c8-6(9)5-2-1-3-7-4-5;/h2,7H,1,3-4H2,(H,8,9);1H 1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydrochloride 127.06 11957555 CHEMBL1256362 BXGC0016974 CHLOROPHYLL B C55H72N4O6.Mg MSLKMRUEVOYOOZ-NHWRSDPDSA-L COC(=O)C1C2=C3N=C(C(C3CCC(=O)OC/C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C)C)C=c3[n-]c(=CC4=NC(=C(CC)C4=C[O-])C=C4N=C2C(=C4C)C1=O)c(c3C)C=C.[Mg+2] InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,1 906.51 135956385 BXGC0016975 boswellic acid C30H48O3 NBGQZFQREPIKMG-SKPJQDMCSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)C(=O)O)O)C InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30+/m1/s1 (3R,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid 456.36 17750985 BXGC0016976 Phosphatidylinositol C11H19O13P GUBXYMKIJFOYOA-WSRCIYAPSA-N O=COC(COC=O)COP(=O)(OC1[C@H](O)[C@@H](O)C(C([C@@H]1O)O)O)O InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1 [2-formyloxy-3-[hydroxy-[(2R,3S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] formate 390.06 53477912 BXGC0016977 n.a C25H28O5 LTYUEHHTNMCSPR-ZRCGQRJVSA-N CC(=CC[C@@H]1C(=CC[C@H]([C@@H]1C(=O)c1c(O)cc(cc1O)O)c1ccc(cc1)O)C)C InChI=1S/C25H28O5/c1-14(2)4-10-19-15(3)5-11-20(16-6-8-17(26)9-7-16)23(19)25(30)24-21(28)12-18(27)13-22(24)29/h4-9,12-13,19-20,23,26-29H,10-11H2,1-3H3/t19-,20+,23-/m1/s1 408.19 BXGC0016978 (4R)-4-Hydroxy-4-Methyloxan-2-One C6H10O3 JYVXNLLUYHCIIH-ZCFIWIBFSA-N O=C1OCC[C@@](C1)(C)O InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m1/s1 (4R)-4-hydroxy-4-methyloxan-2-one 130.06 6419891 CHEMBL1401520 BXGC0016979 n.a C15H22O2 CDGJALSODSFJMM-OAHLLOKOSA-N CC(C1=CC(C)(C)CC2=C1C(=O)C[C@@]2(C)O)C InChI=1S/C15H22O2/c1-9(2)10-6-14(3,4)7-11-13(10)12(16)8-15(11,5)17/h6,9,17H,7-8H2,1-5H3/t15-/m1/s1 234.16 BXGC0016980 1,2,3,4,4A,5,6,7,8,8A-Decahydronaphthalene C10H18 NNBZCPXTIHJBJL-UHFFFAOYSA-N C1CCC2C(C1)CCCC2 InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene 138.14 7044 CHEMBL1491920 BXGC0016981 bullatine A C22H33NO2 OVXLNQAYPUEDSI-LVIQKLEBSA-N CCN1C[C@]2(C)CCCC34C1C(C[C@H]23)C12[C@@H]4[C@@H](O)C(CC1)C(=C)[C@H]2O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17+,18?,19-,20+,21?,22?/m1/s1 343.25 71300866 BXGC0016982 Abieta-8,11,13,15-tetrene-18-oic acid C20H26O2 NGBRPGLXCQJIPU-MISYRCLQSA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(=C)C)C InChI=1S/C20H26O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12,17H,1,5,7,9-11H2,2-4H3,(H,21,22)/t17-,19-,20-/m1/s1 (1R,4aS,10aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 298.19 15929992 CHEMBL3590338 BXGC0016983 Isoelaeocarpine C16H19NO2 DXTYYNIKCKARPP-OSAQELSMSA-N Cc1cccc2c1C(=O)[C@H]1[C@@H](O2)CCN2[C@@H]1CCC2 InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1 (6aS,12aR,12bR)-11-methyl-1,2,3,5,6,6a,12a,12b-octahydrochromeno[2,3-g]indolizin-12-one 257.14 44423026 CHEMBL608812 BXGC0016984 n.a C53H86O22 KPDVIKCSTOVVEA-LFGXWGNTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C53H86O22/c1-23-32(58)41(74-44-38(64)36(62)40(28(20-55)71-44)73-43-37(63)35(61)34(60)27(19-54)70-43)39(65)45(69-23)75-42-33(59)26(57)21-68-46(42)72-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,47(66)67)17-15-51( (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihyd 1074.56 44583921 CHEMBL449987 BXGC0016985 (-)-Clovene C15H24 MKZIRHIVARSBHI-VHDGCEQUSA-N C[C@]12CCC[C@@]3(C2)[C@H](CC1)C(C=C3)(C)C InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14+,15-/m1/s1 (3aS,7S,9aR)-1,1,7-trimethyl-5,6,8,9,9a,10-hexahydro-4H-tricyclo[6.3.1.0^{1,5}]dodecane 204.19 71311566 BXGC0016986 n.a C15H20O2 IQBYVMJMIXKUFB-AEOCFKNESA-N C[C@@H]1CC[C@@H]2[C@H]3[C@H]1CCC(=C)[C@H]3OC(=O)C2=C InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h8,11-14H,2-7H2,1H3/t8-,11+,12+,13-,14-/m1/s1 232.15 BXGC0016987 n.a C20H32O4 XRRAUWJONMJEAR-SVEODPQUSA-N OC[C@H](C(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC(=O)[C@H](C2(C)C)O)O InChI=1S/C20H32O4/c1-12-7-9-17-19(3,4)18(24)15(22)10-20(17,5)14(12)8-6-13(2)16(23)11-21/h14,16-18,21,23-24H,1-2,6-11H2,3-5H3/t14-,16-,17-,18-,20+/m1/s1 336.23 BXGC0016988 Phaeocaulisin F C15H22O3 RXDNOEVQPBWPMH-WHOFXGATSA-N OCC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O InChI=1S/C15H22O3/c1-9(2)12-7-13-11(4-5-15(13,3)18)10(8-16)6-14(12)17/h6,11,13,16,18H,4-5,7-8H2,1-3H3/t11-,13-,15-/m0/s1 (3S,3aS,8aR)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one 250.16 71578717 CHEMBL2332421 BXGC0016989 n.a C37H40N2O5 CEXRTAGZMFHGHD-IOWSJCHKSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(cc2)Oc2ccc(C3)cc2)C)cc(c1OC)OC)C InChI=1S/C37H40N2O5/c1-38-16-14-25-20-32(40-3)33-22-29(25)30(38)18-23-6-10-27(11-7-23)43-28-12-8-24(9-13-28)19-31-35-26(15-17-39(31)2)21-34(41-4)36(42-5)37(35)44-33/h6-13,20-22,30-31H,14-19H2,1-5H3/t30-,31+/m0/s1 592.29 BXGC0016990 chicoric acid C22H18O12 YDDGKXBLOXEEMN-UHFFFAOYSA-N O=C(OC(C(C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32) 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid 474.08 5134221 BXGC0016991 Squamatic acid C19H18O9 WCWYEXBIRSSVGF-UHFFFAOYSA-N COc1cc(C)c(c(c1C(=O)O)O)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O InChI=1S/C19H18O9/c1-7-5-10(9(3)15(20)12(7)17(22)23)28-19(26)13-8(2)6-11(27-4)14(16(13)21)18(24)25/h5-6,20-21H,1-4H3,(H,22,23)(H,24,25) 4-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid 390.1 5321482 CHEMBL1730581 BXGC0016992 n.a C40H44N2O11 GGWMKGFGKXXORT-HONZKESMSA-N COc1cc(ccc1O)C[C@H](N=C(/C=C/c1ccc(c(c1)OC)O)O)COC[C@H](N=C(/C=C/c1ccc(c(c1)OC)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C40H44N2O11/c1-49-35-19-25(5-11-31(35)43)9-15-39(47)41-29(17-27-7-13-33(45)37(21-27)51-3)23-53-24-30(18-28-8-14-34(46)38(22-28)52-4)42-40(48)16-10-26-6-12-32(44)36(20-26)50-2/h5-16,19-22,29-30,43-46H,17-18,23-24H2,1-4H3,(H,41,47)(H,42,48)/b15-9+, 728.29 BXGC0016993 n.a C30H62 PRAKJMSDJKAYCZ-LPOKLPNDSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCCC[C@H](CCC[C@H](CCCC(C)C)C)C InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3/t27-,28+,29+,30- (6S,10R,15S,19R)-2,6,10,15,19,23-hexamethyltetracosane 422.49 73416503 BXGC0016994 davidigenin C15H14O4 UDGKKUWYNITJRX-UHFFFAOYSA-N Oc1ccc(cc1)CCC(=O)c1ccc(cc1O)O InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one 258.09 442342 CHEMBL192877 BXGC0016995 10-formylfolic acid C20H19N7O7 UGWUWNVTCLDEOG-ZDUSSCGKSA-N O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1cnc2c(n1)c(O)nc(=N)[nH]2 InChI=1S/C20H19N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,7,9,13H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,22,25,26,32)/t13-/m0/s1 (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid 469.13 135405023 BXGC0016996 (3S,5R,8R,9S,10S,13S,14S)-3-Hydroxy-10,13-Dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-7,17-Dione C19H28O3 ONVVZSHYQMOXLN-ZVMDJWLLSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1 (3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione 304.2 11954160 CHEMBL3391757 BXGC0016997 n.a C49H76O20 FVXCIYJVTFBSEL-XKDSNXATSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)C1=CC(=O)O[C@]1(C)OC InChI=1S/C49H76O20/c1-22-42(66-37-17-31(58-8)43(23(2)62-37)67-38-18-32(59-9)44(24(3)63-38)68-46-41(55)40(54)39(53)33(21-50)65-46)30(57-7)16-36(61-22)64-29-15-25-11-12-26-27(48(25,5)20-28(29)51)13-14-47(4,45(26)56)34-19-35(52)69-49(34,6)60-10/h11,19,22-24, (5S)-4-[(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]ox 984.49 25232386 BXGC0016998 schisanhenol B C22H26O6 OGJPBGDUYKEQLA-NEPJUHHUSA-N COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)O)c(OC)c1c(c3)OCO1 InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1 386.17 128150 CHEMBL463499 BXGC0016999 n.a C16H26O LDGKUWWYKXNMRB-HZPDHXFCSA-N C=CCCCC[C@H]1O[C@@H]1CC=CCC=CCC InChI=1S/C16H26O/c1-3-5-7-9-10-12-14-16-15(17-16)13-11-8-6-4-2/h4-5,7,10,12,15-16H,2-3,6,8-9,11,13-14H2,1H3/t15-,16-/m1/s1 234.2 BXGC0017000 n.a C46H70O15 GWYMUKPJMPPUTG-LRSBQOHXSA-N CC[C@H]([C@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@]1(O2)CCC(=C)CO1)C)O)C InChI=1S/C46H70O15/c1-9-22(3)35(49)41(53)58-32-20-54-43(40(39(32)57-25(6)47)60-42-38(52)37(51)36(50)24(5)56-42)59-33-17-27(48)16-26-10-11-28-29(45(26,33)8)13-14-44(7)30(28)18-31-34(44)23(4)46(61-31)15-12-21(2)19-55-46/h10,22-24,27-40,42-43,48-52H,2,9,11-2 862.47 BXGC0017001 laricitrin C16H12O8 CFYMYCCYMJIYAB-UHFFFAOYSA-N COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O)O InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromen-4-one 332.05 5282154 CHEMBL2260151 BXGC0017002 21Beta-Hydroxyolean-12-En-3-One C30H48O2 CYAGVDMNRPMVDV-ZMIVVTAWSA-N O[C@H]1C[C@]2(C)CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC1(C)C)C InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-22,24,32H,10-18H2,1-8H3/t20-,21-,22+,24-,27-,28-,29+,30+/m0/s1 (4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-10-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 440.37 16681479 CHEMBL390961 BXGC0017003 Decursin C19H20O5 CUKSFECWKQBVED-MRXNPFEDSA-N O=C(C=C(C)C)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m1/s1 [(3R)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate 328.13 44144310 CHEMBL1715398 BXGC0017004 n.a C39H44O18 CWJDZOMEXBVUKZ-VDXAVNHJSA-N OC[C@H]1O[C@@H]([C@H]2Cc3c(C=C2OC)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H44O18/c1-50-24-14-25-20(22(42)13-23(54-25)18-5-7-19(41)8-6-18)12-21(24)37-38(35(48)32(45)28(15-40)55-37)57-39-36(49)34(47)33(46)29(56-39)16-53-30(43)9-4-17-10-26(51-2)31(44)27(11-17)52-3/h4-11,13-14,21,28-29,32-41,44-49H,12,15-16H2,1-3H3/b9-4 800.25 BXGC0017005 Glucose C6H12O6 GZCGUPFRVQAUEE-UHFFFAOYSA-N OCC(C(C(C(C=O)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 2,3,4,5,6-pentahydroxyhexanal 180.06 24749 CHEMBL1206211 BXGC0017006 n.a C68H48O44 WHODCYWRXZFFRU-KXHABWPYSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O) InChI=1S/C68H48O44/c69-11-31-45(86)55(109-59(91)13-1-21(70)37(78)22(71)2-13)57(67(99)104-31)111-65(97)19-7-26(75)40(81)48(89)50(19)102-29-9-17-34(47(88)43(29)84)33-15(5-25(74)39(80)46(33)87)62(94)106-52-32(12-101-61(17)93)105-68(100)58(56(52)110-60(92)14- 1568.15 BXGC0017007 Elwesine C16H19NO3 KYIVQNAGCWUJJV-IUIKQTSFSA-N O[C@H]1CC[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1 InChI=1S/C16H19NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h5,7,11,15,18H,1-4,6,8-9H2/t11-,15+,16+/m0/s1 273.14 13855654 BXGC0017008 (+)-Taraxerol C30H50O GGGUGZHBAOMSFJ-KPYRJEJNSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20?,22-,23-,24+,27+,28+,29+,30-/m1/s1 (3S,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 426.39 42608290 BXGC0017009 isonaamine C C20H23N3O3 NAVLFLWMOIRLJG-UHFFFAOYSA-N COc1ccc(cc1)Cn1cc([nH]c1=N)Cc1ccc(c(c1)OC)OC InChI=1S/C20H23N3O3/c1-24-17-7-4-14(5-8-17)12-23-13-16(22-20(23)21)10-15-6-9-18(25-2)19(11-15)26-3/h4-9,11,13H,10,12H2,1-3H3,(H2,21,22) 4-[(3,4-dimethoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]imidazol-2-amine 353.17 5324778 CHEMBL519682 BXGC0017010 (2E,6E)-3,7,11-Trimethyl-9-(phenylsulfonyl)-2,6,10-dodecatrien-1-ol C21H30O3S QFDXZSAOHRHYSQ-VAKGXLRMSA-N OC/C=C(/CC/C=C(/CC(S(=O)(=O)c1ccccc1)C=C(C)C)\C)\C InChI=1S/C21H30O3S/c1-17(2)15-21(25(23,24)20-11-6-5-7-12-20)16-19(4)10-8-9-18(3)13-14-22/h5-7,10-13,15,21-22H,8-9,14,16H2,1-4H3/b18-13+,19-10+ (2E,6E)-9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol 362.19 5368759 BXGC0017011 Goniodioldiacetate C17H18O6 JJGQHRYXJBODPH-OIISXLGYSA-N O=C1C=CC[C@@H](O1)[C@@H]([C@@H](c1ccccc1)OC(=O)C)OC(=O)C InChI=1S/C17H18O6/c1-11(18)21-16(13-7-4-3-5-8-13)17(22-12(2)19)14-9-6-10-15(20)23-14/h3-8,10,14,16-17H,9H2,1-2H3/t14-,16-,17+/m1/s1 [(1S,2R)-2-acetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate 318.11 11012583 BXGC0017012 Curine C36H38N2O6 BSBFFVUBOUMCCS-UHFFFAOYSA-N COc1cc2CCN(C3c2cc1Oc1ccc(cc1O)CC1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-30(44-32)29(39)17-22/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3 594.27 626934 BXGC0017013 Wilfordine C43H49NO19 XQDBHSNYTFRCNJ-BZPAFPAKSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3C([C@@]42O[C@](C(C([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2, 883.29 24893783 BXGC0017014 20(R)-25-Methoxyl-Dammarane-3Beta,12Beta,20-Triol C30H54O4 VTHKHDICJFLCRO-CIUNGYTJSA-N COC(CCC[C@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)(C)C InChI=1S/C30H54O4/c1-26(2,34-8)14-9-10-20(31)19-11-16-30(7)25(19)21(32)18-23-28(5)15-13-24(33)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 478.4 53322140 CHEMBL1669119 BXGC0017015 Gossypetin-3-beta-D-(2-O-beta-D-glucopyranosidoglucopyranoside)-8-beta-D-glucopyranoside C33H40O23 JKKXWHFCHUTGCO-RPZGNCTFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O23/c34-5-13-17(40)21(44)24(47)31(51-13)50-7-15-19(42)23(46)26(49)33(53-15)56-30-20(43)16-11(38)4-12(39)28(55-32-25(48)22(45)18(41)14(6-35)52-32)29(16)54-27(30)8-1-2-9(36)10(37)3-8/h1-4,13-15,17-19,21-26,31-42,44-49H,5-7H2/t13-,14-,15-,17-, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 804.2 11968523 BXGC0017016 n.a C35H46O20 FSBUXLDOLNLABB-UBMFKALYSA-N OC[C@@H]1O[C@H](OC[C@H]2O[C@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21-, 786.26 BXGC0017017 Karwinaphthol B C17H20O4 DJBNDURQGGCIGN-VHSXEESVSA-N COc1cc2cc3C[C@H](C)O[C@@H](c3c(c2c(c1)OC)O)C InChI=1S/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3/t9-,10+/m0/s1 (1R,3S)-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol 288.14 442522 BXGC0017018 hancokinol C30H50O UVFOSIJDDUBTBX-BJKZHDOFSA-N CC([C@@H]1CC[C@@]2(C1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC=C1[C@H]3CC[C@@H](C1(C)C)O)C)C)C InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23+,24-,25?,27-,28-,29-,30+/m0/s1 (1S,3aS,5aS,5bR,9S,11aS,11bR,13aR)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 426.39 50990037 BXGC0017019 Hardwickiicacid C20H28O3 HHWOKJDCJVESIF-LTDSDOLKSA-N OC(=O)C1=CCCC2[C@@]1(C)CC[C@H]([C@]2(C)CCc1ccoc1)C InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17?,19+,20+/m1/s1 (5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 316.2 11602135 BXGC0017020 SAUCERNEOL B C30H36O8 GIBPGXUIRFWSNY-QULBQZPGSA-N COc1cc(ccc1OC(C(c1ccc(c(c1)OC)O)O)C)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C30H36O8/c1-16-17(2)30(38-29(16)20-8-11-23(32)26(14-20)35-5)21-9-12-24(27(15-21)36-6)37-18(3)28(33)19-7-10-22(31)25(13-19)34-4/h7-18,28-33H,1-6H3/t16-,17-,18?,28?,29-,30+/m0/s1 4-[(2S,3S,4S,5R)-5-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 524.24 11081941 BXGC0017021 Rhinacanthin B C25H28O5 FJJLEZNYBRUPKT-VMXGVUMBSA-N C/C=C(/CC/C=C(/C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1c(C2=O)cccc1)\C)\C InChI=1S/C25H28O5/c1-6-15(2)10-9-11-16(3)24(28)29-20-14-19-21(26)17-12-7-8-13-18(17)22(27)23(19)30-25(20,4)5/h6-8,11-13,20H,9-10,14H2,1-5H3/b15-6+,16-11+/t20-/m1/s1 [(3R)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (2E,6E)-2,6-dimethylocta-2,6-dienoate 408.19 101857710 BXGC0017022 Dimethyl Lithospermate C29H26O12 YAXTXMBBIHBGPZ-ZBBBDWFHSA-N COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c2c1[C@H](C(=O)OC)[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C29H26O12/c1-38-28(36)22(12-14-3-7-17(30)20(33)11-14)40-23(35)10-6-15-4-9-19(32)27-24(15)25(29(37)39-2)26(41-27)16-5-8-18(31)21(34)13-16/h3-11,13,22,25-26,30-34H,12H2,1-2H3/b10-6+/t22-,25+,26-/m1/s1 methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate 566.14 70688393 50386894 CHEMBL2048505 BXGC0017023 3-(Hydroxymethyl)-4-methoxy-2-(3-methyl-3-butene-1-ynyl)phenol C13H14O3 GNRILTNARVCLOD-UHFFFAOYSA-N OCc1c(OC)ccc(c1C#CC(=C)C)O InChI=1S/C13H14O3/c1-9(2)4-5-10-11(8-14)13(16-3)7-6-12(10)15/h6-7,14-15H,1,8H2,2-3H3 3-(hydroxymethyl)-4-methoxy-2-(3-methylbut-3-en-1-ynyl)phenol 218.09 10513000 BXGC0017024 n.a C28H32O10 ISYNGIHUXCEJCI-ZKOMGTKCSA-N COc1cc(ccc1OC(=O)C)[C@@H]1[C@@H](COC(=O)C)[C@H](COC(=O)C)Cc2c1cc(OC(=O)C)c(c2)OC InChI=1S/C28H32O10/c1-15(29)35-13-21-9-20-11-26(34-6)27(38-18(4)32)12-22(20)28(23(21)14-36-16(2)30)19-7-8-24(37-17(3)31)25(10-19)33-5/h7-8,10-12,21,23,28H,9,13-14H2,1-6H3/t21-,23-,28-/m0/s1 [(2R,3R,4S)-6-acetyloxy-4-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate 528.2 13831738 BXGC0017025 Kamalachalcone C C31H30O8 MVVFHQOKTKNFCX-HEYBQQLDSA-N Oc1c(C)c(O)c(c2c1[C@@H]1Oc3c(C)c(O)c(c(c3C[C@@H]1C(O2)(C)C)O)C(=O)C)C(=O)/C=C/c1ccccc1 InChI=1S/C31H30O8/c1-14-24(34)22(20(33)12-11-17-9-7-6-8-10-17)30-23(25(14)35)29-19(31(4,5)39-30)13-18-27(37)21(16(3)32)26(36)15(2)28(18)38-29/h6-12,19,29,34-37H,13H2,1-5H3/b12-11+/t19-,29+/m0/s1 (E)-1-[(6aS,12aR)-9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl]-3-phenylprop-2-en-1-one 530.19 101721039 BXGC0017026 Ranol C26H46O5 PBXYLMVLLSYZLN-ILLINABOSA-N OCC[C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)O InChI=1S/C26H46O5/c1-15(4-5-17(28)9-11-27)19-6-7-20-24-21(14-23(31)26(19,20)3)25(2)10-8-18(29)12-16(25)13-22(24)30/h15-24,27-31H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1 (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,7-dihydroxyheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol 438.33 10939065 BXGC0017027 7S-Hydroxy-14-Deoxyandrographolide C20H30O5 KNCLIXUHDVRNQB-XWIHJEQYSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1C[C@H](O)C(=C)[C@H]2CCC1=CCOC1=O)C InChI=1S/C20H30O5/c1-12-14(5-4-13-7-9-25-18(13)24)19(2)8-6-17(23)20(3,11-21)16(19)10-15(12)22/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15+,16+,17-,19+,20+/m1/s1 4-[2-[(1S,3S,4aS,5R,6R,8aS)-3,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 350.21 24879276 CHEMBL512623 BXGC0017028 5,7,2',4'-Tetrahydroxy-3-Geranylflavone C25H26O6 GRRICQNASNJYBZ-VIZOYTHASA-N C/C(=C\Cc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1O)O)/CCC=C(C)C InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-19-24(30)23-21(29)12-17(27)13-22(23)31-25(19)18-10-8-16(26)11-20(18)28/h5,7-8,10-13,26-29H,4,6,9H2,1-3H3/b15-7+ 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one 422.17 10295791 CHEMBL458187 BXGC0017029 griseulin C19H19NO5 ALSKMEGPUHHNOM-WKWSCTOISA-N COc1c(C)c(/C=C/C(=C/c2ccc(cc2)N(=O)=O)/C)oc(=O)c1C InChI=1S/C19H19NO5/c1-12(11-15-6-8-16(9-7-15)20(22)23)5-10-17-13(2)18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b10-5+,12-11+ 4-methoxy-3,5-dimethyl-6-[(1E,3E)-3-methyl-4-(4-nitrophenyl)buta-1,3-dienyl]pyran-2-one 341.13 15764695 BXGC0017030 n.a C22H24N2O5 HJIKLBGXTXSUFC-KVCGMVBWSA-N COC(=O)[C@@]12CC[C@]34[C@H]5[C@@]2([C@H](CN5CCC3)C(=O)C4)c2c(N1)c1OCOc1cc2 InChI=1S/C22H24N2O5/c1-27-19(26)21-7-6-20-5-2-8-24-10-13(14(25)9-20)22(21,18(20)24)12-3-4-15-17(16(12)23-21)29-11-28-15/h3-4,13,18,23H,2,5-11H2,1H3/t13-,18+,20-,21-,22+/m1/s1 396.17 BXGC0017031 n.a C14H18N2O6S FWWJFXYMDLTDNO-DOBHQFDZSA-M [O-]C(=NC=C[S@](=O)C1=C(C(=O)O)N2[C@H](C1)[C@@H](C2=O)C(O)(C)C)C InChI=1S/C14H18N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/p-1/t8-,10+,23+/m1/s1 341.08 BXGC0017032 n.a C19H22O3 CFSZOYZFLPKSRQ-UHFFFAOYSA-N O=C(Oc1cc(C)c(cc1C(C)C)O)CCc1ccccc1 InChI=1S/C19H22O3/c1-13(2)16-12-17(20)14(3)11-18(16)22-19(21)10-9-15-7-5-4-6-8-15/h4-8,11-13,20H,9-10H2,1-3H3 298.16 BXGC0017033 Verbenene C10H14 YOQFOABVDRBYCG-UHFFFAOYSA-N C=C1C=CC2CC1C2(C)C InChI=1S/C10H14/c1-7-4-5-8-6-9(7)10(8,2)3/h4-5,8-9H,1,6H2,2-3H3 6,6-dimethyl-4-methylidenebicyclo[3.1.1]hept-2-ene 134.11 6427476 BXGC0017034 n.a C24H26O10 YPQDTAINIDFHAR-ZPGKAZOCSA-N OC[C@@H]1[C@@H](COC(=O)C)[C@H](O[C@H]1c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2 InChI=1S/C24H26O10/c1-12(26)29-9-16-15(8-25)21(13-4-17(27-2)23-19(6-13)30-10-32-23)34-22(16)14-5-18(28-3)24-20(7-14)31-11-33-24/h4-7,15-16,21-22,25H,8-11H2,1-3H3/t15-,16-,21+,22-/m1/s1 474.15 BXGC0017035 Rehmaionoside C C19H32O8 UUBHXYINEPOWQI-XHWTUMPSSA-N OC[C@H]1O[C@@H](O[C@]2(C)CCCC([C@]2(O)/C=C/C(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13-,14+,15-,16+,18-,19-/m1/s1 (E)-4-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one 388.21 11740990 BXGC0017036 Taxinine H C28H38O9 REWKPSYPXPCBCQ-WZKTXYSASA-N CC(=O)OC1CC[C@@]2(C(C1=C)C(OC(=O)C)[C@@H]1CC(=O)C(=C([C@H](C2OC(=O)C)OC(=O)C)C1(C)C)C)C InChI=1S/C28H38O9/c1-13-20(33)12-19-24(35-16(4)30)23-14(2)21(34-15(3)29)10-11-28(23,9)26(37-18(6)32)25(36-17(5)31)22(13)27(19,7)8/h19,21,23-26H,2,10-12H2,1,3-9H3/t19-,21?,23?,24?,25+,26?,28+/m0/s1 518.25 5321706 BXGC0017037 3-hydroxymandelic acid C8H8O4 OLSDAJRAVOVKLG-UHFFFAOYSA-N OC(=O)C(c1cccc(c1)O)O InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) 2-hydroxy-2-(3-hydroxyphenyl)acetic acid 168.04 86957 BXGC0017038 Ethyl 9-hydroxynonanoate C11H22O3 MNWRYCGYJOYZEI-UHFFFAOYSA-N OCCCCCCCCC(=O)OCC InChI=1S/C11H22O3/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h12H,2-10H2,1H3 ethyl 9-hydroxynonanoate 202.16 3613654 BXGC0017039 AGN-PC-0JSDDH C10H16 PSZBPDGPFVFTSW-UHFFFAOYSA-N CC(=C)C=CC(C(=C)C)C InChI=1S/C10H16/c1-8(2)6-7-10(5)9(3)4/h6-7,10H,1,3H2,2,4-5H3 2,5,6-trimethylhepta-1,3,6-triene 136.13 527280 BXGC0017040 Inulotriose C18H32O16 UVEIHXHNEIMXTD-VORSWSGSSA-N OC[C@H]([C@H]([C@@H](C(=O)CO[C@]1(CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O)O)O InChI=1S/C18H32O16/c19-1-7(23)11(25)12(26)8(24)4-31-18(16(30)14(28)10(3-21)34-18)6-32-17(5-22)15(29)13(27)9(2-20)33-17/h7,9-16,19-23,25-30H,1-6H2/t7-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m1/s1 (3S,4R,5R)-1-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one 504.17 101708615 BXGC0017041 Justicioside B C48H80O19 VDURSZKGTMOAHE-ZWOZAIDUSA-N OC[C@H]1O[C@@H](OC[C@]23CC[C@@]4(C(=C[C@H]([C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)[C@H](O)C[C@@H](C4(C)C)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C48H80O19/c1-43(2)10-12-48(13-11-45(5)21(22(48)16-43)14-23(52)39-46(45,6)9-8-27-44(3,4)28(53)15-29(54)47(27,39)7)20-62-41-37(34(59)31(56)25(18-50)64-41)67-42-38(35(60)32(57)26(19-51)65-42)66-40-36(61)33(58)30(55)24(17-49)63-40/h14,22-42,49-61H,8- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(4aS,6aS,6aS,6bR,8aS,10S,12R,12aS,13R,14bS)-10,12,13-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethy 960.53 101357081 BXGC0017042 Brevipsidone C C19H16O7 WJMAJWCJOQXJMH-UHFFFAOYSA-N COc1c(O)ccc2c1Oc1c(C(=O)O2)c(O)cc2c1C=CC(O2)(C)C InChI=1S/C19H16O7/c1-19(2)7-6-9-13(26-19)8-11(21)14-15(9)25-17-12(24-18(14)22)5-4-10(20)16(17)23-3/h4-8,20-21H,1-3H3 6,11-dihydroxy-12-methoxy-3,3-dimethylchromeno[6,5-c][1,5]benzodioxepin-7-one 356.09 25112478 BXGC0017043 (6aR)-12,12aalpha-Dihydro-2-acetyl-6aalpha-hydroxy-8,9-dimethoxy[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one C22H18O8 FWTDRWPXOUFZKQ-DENIHFKCSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1cc(oc1cc2)C(=O)C InChI=1S/C22H18O8/c1-10(23)15-6-12-14(29-15)5-4-11-20(12)30-19-9-28-16-8-18(27-3)17(26-2)7-13(16)22(19,25)21(11)24/h4-8,19,25H,9H2,1-3H3/t19-,22-/m1/s1 410.1 10549503 BXGC0017044 Durvilldiol C30H52O2 BVNJYOLIMMUPIL-XXKHUBMYSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC([C@@H]1O)(C)C)C)C InChI=1S/C30H52O2/c1-25(2)17-18-27(5)19(24(25)32)11-15-29(7)21(27)9-10-22-28(6)14-13-23(31)26(3,4)20(28)12-16-30(22,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,27-,28+,29+,30+/m1/s1 (3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol 444.4 21574567 BXGC0017045 1,6-Dihydroxy-3,7-dimethoxyxanthone C15H12O6 FLTBKCJDQMNPTA-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)OC InChI=1S/C15H12O6/c1-19-7-3-10(17)14-13(4-7)21-11-6-9(16)12(20-2)5-8(11)15(14)18/h3-6,16-17H,1-2H3 1,6-dihydroxy-3,7-dimethoxyxanthen-9-one 288.06 5316766 BXGC0017046 n.a C18H26O2 ODKNULFBMLGPHW-WLPBJKJWSA-N OCCCCCCCC/C=C\CC#CC#C[C@@H](C=C)O InChI=1S/C18H26O2/c1-2-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h2,4,6,18-20H,1,3,5,7-9,11,13,15,17H2/b6-4-/t18-/m1/s1 274.19 BXGC0017047 (E)-gamma-Atlantone C15H22O QEAHSEZXAQIWSW-YPKPFQOOSA-N CC(=CC(=O)C/C(=C/1\CCC(=CC1)C)/C)C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9H,6-8,10H2,1-4H3/b14-13- (6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-one 218.17 91698330 BXGC0017048 n.a C17H18O3 JMZFKVHPHJWAFE-MRXNPFEDSA-N COc1ccc2c(c1C)O[C@H](CC2)c1ccc(cc1)O InChI=1S/C17H18O3/c1-11-15(19-2)9-5-13-6-10-16(20-17(11)13)12-3-7-14(18)8-4-12/h3-5,7-9,16,18H,6,10H2,1-2H3/t16-/m1/s1 4-[(2R)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-2-yl]phenol 270.13 44445076 CHEMBL263832 BXGC0017049 n.a C33H40O20 VRYWDBDPXMHHGE-SJVZFZPHSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16-,17+,19-,2 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 756.21 BXGC0017050 (3R)-3,3abeta,6,6abeta-Tetrahydro-3beta,6beta-bis(1,3-benzodioxole-5-yl)-1H,4H-furo[3,4-c]furan-1,4-dione C20H14O8 APOQDYUENSVQGT-BDXSIMOUSA-N O=C1O[C@H]([C@H]2[C@@H]1[C@@H](OC2=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H14O8/c21-19-15-16(18(28-19)10-2-4-12-14(6-10)26-8-24-12)20(22)27-17(15)9-1-3-11-13(5-9)25-7-23-11/h1-6,15-18H,7-8H2/t15-,16-,17+,18+/m1/s1 (1R,3aR,4R,6aR)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione 382.07 101393513 BXGC0017051 n.a C15H18O3 MLNIJTRDXCDNQZ-XHNCKOQMSA-N C[C@H]1Cc2c3[C@@H]1CC[C@@H](c3c(cc2C(=O)O)O)C InChI=1S/C15H18O3/c1-7-3-4-9-8(2)5-10-11(15(17)18)6-12(16)13(7)14(9)10/h6-9,16H,3-5H2,1-2H3,(H,17,18)/t7-,8-,9+/m0/s1 246.13 BXGC0017052 2-Amino-2,5-dideoxyhexose C6H13NO4 JEDHRDQRQUAZDW-UHFFFAOYSA-N OCCC(C(C(C=O)N)O)O InChI=1S/C6H13NO4/c7-4(3-9)6(11)5(10)1-2-8/h3-6,8,10-11H,1-2,7H2 2-amino-3,4,6-trihydroxyhexanal 163.08 3572008 BXGC0017053 Gibberellin A4 C19H24O5 RSQSQJNRHICNNH-CIXDYNHXSA-N C=C1C[C@]23C[C@@H]1CC[C@@H]3[C@]13[C@@H]([C@H]2C(=O)O)[C@](C)([C@H](CC1)O)C(=O)O3 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m0/s1 332.16 49868293 BXGC0017054 Arabinose C5H10O5 SRBFZHDQGSBBOR-HWQSCIPKSA-N O[C@H]1COC([C@@H]([C@H]1O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 (3R,4S,5S)-oxane-2,3,4,5-tetrol 150.05 439195 CHEMBL1357418 BXGC0017055 3-deacetylkhivorin C30H40O9 PDKGFQJSCXMICA-GAGMABLHSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)C[C@@H]([C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@@H]([C@@]3(CC2)C)c1ccoc1)C)OC(=O)C InChI=1S/C30H40O9/c1-15(31)36-21-13-20(33)26(3,4)19-12-22(37-16(2)32)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,29)39-24/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,27+,28-,29+,30-/m1/s1 544.27 71719402 CHEMBL2332194 BXGC0017056 stilbostemin B 3'-beta-D-glucopyranoside C21H26O7 WTRYYJMNPMGQFI-YMQHIKHWSA-N OC[C@H]1O[C@@H](Oc2cc(CCc3ccccc3)cc(c2C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O7/c1-12-15(23)9-14(8-7-13-5-3-2-4-6-13)10-16(12)27-21-20(26)19(25)18(24)17(11-22)28-21/h2-6,9-10,17-26H,7-8,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1 390.17 11560189 CHEMBL495642 BXGC0017057 Voacangine C22H28N2O3 MMAYTCMMKJYIAM-NBTLLGRSSA-N CCC1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cc(cc2)OC InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14?,20-,22+/m0/s1 368.21 10451681 BXGC0017058 Santolina triene C10H16 ZQGDEJAPCUGBRH-UHFFFAOYSA-N C=CC(C(=C)C)C=C(C)C InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3 3-ethenyl-2,5-dimethylhexa-1,4-diene 136.13 519872 BXGC0017059 viridiflorin C22H22O7 LOFJXYSYEDFQAI-UHFFFAOYSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)OC InChI=1S/C22H22O7/c1-11(2)5-6-12-15(23)8-19-20(21(12)25)22(26)14(10-29-19)13-7-18(28-4)16(24)9-17(13)27-3/h5,7-10,23-25H,6H2,1-4H3 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one 398.14 44257314 CHEMBL400361 BXGC0017060 Cincholic acid C30H46O5 NGAUATZUWHZXEK-NLCQKWKWSA-N OC(=O)[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,27-,28+,29-,30+/m0/s1 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid 486.33 11409156 BXGC0017061 Verbenyl acetate C12H18O2 OZBFUQLOVFXDNK-UHFFFAOYSA-N CC(=O)OC1C=C(C)C2CC1C2(C)C InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3 (4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl) acetate 194.13 118088 BXGC0017062 Santalin C15H14O5 KZHZAOMCJXXGII-UHFFFAOYSA-N COc1c(O)cc2c(c1O)C(=O)C1=C(C2=O)CCCC1 InChI=1S/C15H14O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h6,16,19H,2-5H2,1H3 5,7-dihydroxy-6-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione 274.08 246331 CHEMBL1995638 BXGC0017063 urabaine C36H32N2O4 VAJJHVOLCGLYEI-UHFFFAOYSA-N COc1c(OC)cc2c3c1c1ccccc1c(c3NCC2)c1c2NCCc3c2c(c2c1cccc2)c(c(c3)OC)OC InChI=1S/C36H32N2O4/c1-39-25-17-19-13-15-37-33-27(19)31(35(25)41-3)23-11-7-5-9-21(23)29(33)30-22-10-6-8-12-24(22)32-28-20(14-16-38-34(28)30)18-26(40-2)36(32)42-4/h5-12,17-18,37-38H,13-16H2,1-4H3 556.24 184021 BXGC0017064 Pyrraline C6H7NO2 SRPREECLSOIPNK-UHFFFAOYSA-N OCc1ccc([nH]1)C=O InChI=1S/C6H7NO2/c8-3-5-1-2-6(4-9)7-5/h1-3,7,9H,4H2 5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde 125.05 12416228 CHEMBL499556 BXGC0017065 n.a C15H26O2 WLXJHVQYKOJBBN-YTFOTSKYSA-N CC([C@@H]1CC[C@]([C@@H]2[C@@H]1[C@@H](CC2)C(=O)C)(C)O)C InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1 238.19 BXGC0017066 stellasterol C28H46O QOXPZVASXWSKKU-UEIWAABPSA-N O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1 (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 398.35 5283628 CHEMBL463973 BXGC0017067 n.a C20H30O7 QDEBNXLKVXHODZ-MLBSSZIMSA-N CC(CC(=O)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)O)C InChI=1S/C20H30O7/c1-10(2)8-13(21)26-12-9-19(5,24)20(25)7-6-18(4,23)16(20)15-14(12)11(3)17(22)27-15/h6-7,10-12,14-16,23-25H,8-9H2,1-5H3/t11-,12-,14+,15-,16-,18+,19+,20-/m0/s1 382.2 BXGC0017068 neobudofficide C34H42O18 XQQFUXJSLVWQSS-UOMQSTFGSA-N COc1ccc(cc1)c1oc2cc(O[C@@H]3OC(CO[C@@H]4OC(C)[C@@H](C([C@@H]4O)O)O)[C@H]([C@@H](C3O[C@@H]3OC(C)[C@@H](C([C@@H]3O)O)O)O)O)cc(c2c(=O)c1)O InChI=1S/C34H42O18/c1-12-23(37)26(40)29(43)32(47-12)46-11-21-25(39)28(42)31(52-33-30(44)27(41)24(38)13(2)48-33)34(51-21)49-16-8-17(35)22-18(36)10-19(50-20(22)9-16)14-4-6-15(45-3)7-5-14/h4-10,12-13,21,23-35,37-44H,11H2,1-3H3/t12?,13?,21?,23-,24-,25+,26?,27 7-[(2S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one 738.24 44257901 BXGC0017069 annosquamosin A C22H34O4 FCHGRGOUMXZTFS-CGGXXNKWSA-N O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(O)COC(=O)C)C InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3/t16-,17-,18+,19+,20-,21+,22-/m1/s1 362.25 10570654 BXGC0017070 (+)-Mellein C10H10O3 KWILGNNWGSNMPA-LURJTMIESA-N C[C@H]1Cc2cccc(c2C(=O)O1)O InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1 (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one 178.06 10921069 BXGC0017071 n.a C32H24O10 GRDGMXLERDFPHE-VWLOTQADSA-N COc1cc2O[C@@H](CC(=O)c2c(c1Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC)O)c1ccc(cc1)O InChI=1S/C32H24O10/c1-38-20-11-21(34)29-22(35)13-24(41-26(29)12-20)17-5-9-19(10-6-17)40-32-28(39-2)15-27-30(31(32)37)23(36)14-25(42-27)16-3-7-18(33)8-4-16/h3-13,15,25,33-34,37H,14H2,1-2H3/t25-/m0/s1 568.14 BXGC0017072 delta-Amyrin acetate C32H52O2 HPCVECTWKNBXCO-LNFVHJCCSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C)C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h24-26H,10-20H2,1-9H3/t24-,25+,26-,29+,30-,31+,32+/m0/s1 [(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate 468.4 13915602 BXGC0017073 n.a C22H26O9 UQFOGFMWZFILOP-SYTQHDKCSA-N CO[C@@H]1/C/2=C\[C@H](O)[C@H](C[C@]34O[C@@]5([C@@H]([C@@H]1OC2=O)C(=C)C)O[C@H]5[C@]3(O4)C(=O)OC)C(=C)C InChI=1S/C22H26O9/c1-9(2)12-8-20-21(30-20,19(25)27-6)18-22(29-18,31-20)14(10(3)4)16-15(26-5)11(7-13(12)23)17(24)28-16/h7,12-16,18,23H,1,3,8H2,2,4-6H3/b11-7+/t12-,13+,14-,15-,16+,18+,20+,21+,22-/m1/s1 434.16 BXGC0017074 2-O-Acetyl-5-O-methylembelin C20H30O5 OCXHIYJUCQYANC-UHFFFAOYSA-N CCCCCCCCCCCC1=C(OC(=O)C)C(=O)C=C(C1=O)OC InChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-16-19(23)18(24-3)14-17(22)20(16)25-15(2)21/h14H,4-13H2,1-3H3 (4-methoxy-3,6-dioxo-2-undecylcyclohexa-1,4-dien-1-yl) acetate 350.21 11348680 CHEMBL463308 BXGC0017075 Tetrahydrocyperaguinone C14H14O4 VUVRVUQZOVPLPS-UHFFFAOYSA-N CC(=C)C1CC2=C(O1)C(=O)C1=C(C2=O)C(C)CO1 InChI=1S/C14H14O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h7,9H,1,4-5H2,2-3H3 5-methyl-2-prop-1-en-2-yl-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-4,8-dione 246.09 5321848 BXGC0017076 Calamusenone C15H22O WJQUHMZHLUTNPJ-QWRGUYRKSA-N C[C@H]1CC(=O)C(=C(C)C)CC2=C1CC[C@@H]2C InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3/t10-,11-/m0/s1 (1S,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one 218.17 91752790 BXGC0017077 Campneoside I C30H38O16 OWIYIDLFNMCIFO-HGTLEYCVSA-N OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-21(41-2)15-5-7-17(33)19(35)10-15)44-20(11-31)27(28)45-22(36)8-4-14-3-6-16(32)18(34)9-14/h3-10,13,20-21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27+,28+,29+,30-/m [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 654.22 5315651 CHEMBL450295 BXGC0017078 Cryptophycin 16 C34H41ClN2O8 ATKRDMWWPRZLSY-BJJCRNJMSA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)CCN=C1O)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C InChI=1S/C34H41ClN2O8/c1-20(2)17-28-34(41)44-26(21(3)31-32(45-31)23-9-6-5-7-10-23)11-8-12-29(38)37-25(33(40)36-16-15-30(39)43-28)19-22-13-14-27(42-4)24(35)18-22/h5-10,12-14,18,20-21,25-26,28,31-32H,11,15-17,19H2,1-4H3,(H,36,40)(H,37,38)/b12-8+/t21-,25+,26 (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 640.26 10508360 CHEMBL502895 BXGC0017079 Marchantin C C28H24O4 BLRFPCOIKKIKNC-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Oc3cc(CC2)ccc3)c(O)ccc1 InChI=1S/C28H24O4/c29-25-16-12-21-8-7-20-3-1-5-24(17-20)32-28-22(4-2-6-26(28)30)13-9-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2 424.17 5319272 CHEMBL1243029 BXGC0017080 9-hexadecenal C16H30O QFPVVMKZTVQDTL-BQYQJAHWSA-N CCCCCC/C=C/CCCCCCCC=O InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7+ (E)-hexadec-9-enal 238.23 5283375 BXGC0017081 Kaikasaponin II C48H78O17 ISTWCKNDZOSMPU-SATSVWDZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydr 926.52 101538997 BXGC0017082 hautriwaic acid C20H28O4 PHKSUFCCGLWIMC-SIKIZQCASA-N OC[C@]12CC[C@H]([C@]([C@H]2CCC=C1C(=O)O)(C)CCc1ccoc1)C InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1 (4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 332.2 12310372 BXGC0017083 Avenacin B-2 C54H80O20 RTMPAEPNXWUCGZ-ITFDNFFVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H]3O[C@]43[C@@]2(C)C[C@@H]([C@@]2([C@H]4C[C@@](C)(C=O)[C@H](C2)OC(=O)c2ccccc2)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-5 1048.52 441908 BXGC0017084 (+)-Miliusane Ii C19H28O5 RNXGMPDMYPADJI-UUZSYRILSA-N CO[C@H]1CC(=O)[C@]2(C[C@@H]1O)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)\C InChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15-,17+,19-/m0/s1 (1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione 336.19 11652942 CHEMBL425038 BXGC0017085 Terpecurcumin O C36H44O6 VYQSPYUOLZWETA-YJJQOZCHSA-N COc1cc(ccc1O)[C@H]1C2C=C(C([C@@H]1C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)C[C@@H]2C(CCC=C(C)C)C)C InChI=1S/C36H44O6/c1-21(2)8-7-9-22(3)27-20-28-23(4)16-29(27)35(25-12-15-31(39)34(18-25)42-6)36(28)32(40)19-26(37)13-10-24-11-14-30(38)33(17-24)41-5/h8,10-19,22,27-29,35-39H,7,9,20H2,1-6H3/b13-10+,26-19-/t22?,27-,28?,29?,35+,36-/m1/s1 (2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(5S,6S,8R)-5-(4-hydroxy-3-methoxyphenyl)-2-methyl-8-(6-methylhept-5-en-2-yl)-6-bicyclo[2.2.2]oct-2-enyl]penta-2,4-dien-1-one 572.31 102230691 BXGC0017086 Delbrusine C27H43NO7 ZXIRRKBJKCADDR-BGBMRJJTSA-N COC[C@]12CCC(C34[C@@H]2[C@H](OC)[C@@]2(C3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4CC(C2OC)[C@H](C1)OC)OC InChI=1S/C27H43NO7/c1-7-28-12-24(13-29-2)9-8-18(31-4)26-16-10-15-17(30-3)11-25(19(16)20(15)32-5)27(23(26)28,35-14-34-25)22(33-6)21(24)26/h15-23H,7-14H2,1-6H3/t15?,16-,17+,18?,19-,20?,21-,22+,23?,24+,25-,26?,27+/m1/s1 493.3 5316483 BXGC0017087 Dehydrophanostenine C19H17NO4 FHLVVQSNUMYMFW-UHFFFAOYSA-N COc1cc2cc3N(C)CCc4c3c(c2cc1O)c1OCOc1c4 InChI=1S/C19H17NO4/c1-20-4-3-10-6-16-19(24-9-23-16)18-12-8-14(21)15(22-2)7-11(12)5-13(20)17(10)18/h5-8,21H,3-4,9H2,1-2H3 323.12 179675 BXGC0017088 Fenfangjine A C38H42N2O7 OPXQVWKPFYXUQZ-JIFZTULISA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C4Cc1ccc(Oc4cc(C[C@@H]3N(=O)(CC2)C)ccc4OC)cc1)C InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(43-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)42-3)18-30-36-26(14-16-40(30,2)41)21-35(44-5)37(45-6)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29?,30-,40?/m0/s1 638.3 5317331 BXGC0017089 n.a C9H18O7 ZVTDSJFUFCKPJJ-DFPOFIQKSA-N OCC(O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C9H18O7/c1-4-6(12)7(13)8(14)9(15-4)16-5(2-10)3-11/h4-14H,2-3H2,1H3/t4-,6+,7+,8-,9-/m1/s1 238.11 BXGC0017090 Bornyval C15H26O2 MPYYVGIJHREDBO-AADWAWOOSA-N CC(CC(=O)O[C@@H]1CC2C([C@]1(C)CC2)(C)C)C InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11?,12-,15-/m1/s1 [(3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate 238.19 24832090 BXGC0017091 n.a C21H30O10 VZMMGHGZQILYKR-MHPRYOAFSA-N O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)[C@H](C)C(=O)O2)/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O10/c1-10-16-13(24)5-11(7-22)3-2-4-12(6-14(16)30-20(10)28)9-29-21-19(27)18(26)17(25)15(8-23)31-21/h3,6-7,10,13-19,21,23-27H,2,4-5,8-9H2,1H3/b11-3+,12-6-/t10-,13-,14+,15+,16+,17+,18-,19+,21+/m0/s1 442.18 BXGC0017092 n.a C30H48O3 UILQHUKSFUOOLH-ZTNMOOMISA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22+,24-,25-,28+,29-,30+/m0/s1 456.36 BXGC0017093 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[3,4,5-Trihydroxy-6-[(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxymethyl]Oxan-2-Yl]Oxychromen-4-One C27H30O16 IKGXIBQEEMLURG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 5293655 237184 CHEMBL32579 BXGC0017094 n.a C30H26O14 LJEHGUMLAXBRJI-GYPOYYOSSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(cc1O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O14/c31-10-3-17(36)23-22(4-10)43-28(9-1-19(38)26(41)20(39)2-9)27(42)25(23)24-18(37)8-14(33)12-6-21(40)29(44-30(12)24)11-5-15(34)16(35)7-13(11)32/h1-5,7-8,21,25,27-29,31-42H,6H2/t21-,25-,27-,28-,29-/m1/s1 610.13 BXGC0017095 n.a C16H23NO6 QVCMHGGNRFRMAD-PKPVNYKJSA-N O=C1OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16-/m0/s1 325.15 BXGC0017096 n.a C49H80O16 ZAIDBNLLZLYWGI-JZQOCSGFSA-N CO[C@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C=C(C)C InChI=1S/C49H80O16/c1-22(2)19-25-20-26(42(58-10)62-25)27-13-17-49(9)29-11-12-31-46(5,6)32(15-16-47(31,7)28(29)14-18-48(27,49)8)64-45-41(65-44-40(57)37(54)34(51)24(4)61-44)38(55)35(52)30(63-45)21-59-43-39(56)36(53)33(50)23(3)60-43/h11,19,23-28,30-45,50-57H 924.54 BXGC0017097 Saprirearine C20H24O2 DLCPEPBEODTUSV-PXNSSMCTSA-N CC(=C)[C@@H]1CCc2c3[C@]1(O)C(=O)C(=Cc3ccc2C)C(C)C InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17-,20-/m0/s1 (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one 296.18 636645 BXGC0017098 n.a C30H52O3 PVLHOJXLNBFHDX-BMTJSWHCSA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@H]3CC[C@]2([C@]2([C@@H]1[C@H](CC2)[C@]1(C)CCCC(O1)(C)C)C)C)(C)C)O InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1 460.39 BXGC0017099 n.a C22H24O11 YJCFSVZBHCWGJL-RSYSGPEXSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-31-15-7-3-10(8-14(15)26)2-5-12(24)11-4-6-13(25)21(17(11)27)33-22-20(30)19(29)18(28)16(9-23)32-22/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+/t16-,18-,19+,20-,22+/m1/s1 464.13 BXGC0017100 1,2-Dichlorobenzene C6H4Cl2 RFFLAFLAYFXFSW-UHFFFAOYSA-N Clc1ccccc1Cl InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H 1,2-dichlorobenzene 145.97 7239 YAN CHEMBL298461 BXGC0017101 (1R,5S)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hex-3-en-2-one C10H14O LTTVJAQLCIHAFV-WCBMZHEXSA-N CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3/t8-,10+/m0/s1 (1R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one 150.1 442504 BXGC0017102 2,4-DIMETHYLHEPTANE C9H20 AUKVIBNBLXQNIZ-UHFFFAOYSA-N CCCC(CC(C)C)C InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3 2,4-dimethylheptane 128.16 16656 BXGC0017103 n.a C13H20O2 FUAIEJHTNGUVMF-JIMOISOXSA-N O=C1CC[C@]2(C(=C1)[C@](C)(O)[C@@H](CC2)C)C InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3/t9-,12+,13-/m1/s1 208.15 BXGC0017104 (2R)-3-[[(E)-9-Octadecenoyl]oxy]-1,2-propanediol C21H40O4 RZRNAYUHWVFMIP-SQUSKLHYSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+/t20-/m1/s1 [(2R)-2,3-dihydroxypropyl] (E)-octadec-9-enoate 356.29 25021708 BXGC0017105 inositol C6H12O6 CDAISMWEOUEBRE-MAQROVEYSA-N O[13CH]1[C@H](O)[C@H](O)C([C@@H]([C@H]1O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3?,4?,5-,6+/m1/s1/i1+1/t1?,2-,3-,4-,5+,6?/m0 (2R,3S,5R,6R)-cyclohexane-1,2,3,4,5,6-hexol 180.06 11973225 BXGC0017106 n.a C20H32O2 JBPZDADYJLERCY-MCBVBLDDSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C=C[C@H](C1)[C@](C3)(C)O)C InChI=1S/C20H32O2/c1-17(13-21)8-4-9-18(2)15(17)7-10-20-11-14(5-6-16(18)20)19(3,22)12-20/h5-6,14-16,21-22H,4,7-13H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+/m1/s1 304.24 BXGC0017107 sphaerophorin C23H28O7 LNAYIVMXSQCRRC-UHFFFAOYSA-N CCCCCCCc1cc(cc(c1C(=O)O)O)OC(=O)c1c(C)cc(cc1O)OC InChI=1S/C23H28O7/c1-4-5-6-7-8-9-15-11-17(13-19(25)21(15)22(26)27)30-23(28)20-14(2)10-16(29-3)12-18(20)24/h10-13,24-25H,4-9H2,1-3H3,(H,26,27) 2-heptyl-6-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxybenzoic acid 416.18 371611 CHEMBL1989975 BXGC0017108 5,8-dihydroxy-6-methoxyonychine C14H11NO4 HEWGKRJMANHDTQ-UHFFFAOYSA-N COc1cc(O)c2c(c1O)c1nccc(c1C2=O)C InChI=1S/C14H11NO4/c1-6-3-4-15-12-9(6)14(18)10-7(16)5-8(19-2)13(17)11(10)12/h3-5,16-17H,1-2H3 257.07 135908714 CHEMBL1077856 BXGC0017109 n.a C28H35NO5 WHFRGAGFFDXGCA-IZYCEXTPSA-N O=C1/C=C/[C@H](O)CCCCC/C=C/[C@@H]2[C@]3(O1)C(=N[C@H]([C@@H]3[C@H](C)[C@@]1([C@H]2O1)C)Cc1ccccc1)O InChI=1S/C28H35NO5/c1-18-24-22(17-19-11-7-6-8-12-19)29-26(32)28(24)21(25-27(18,2)34-25)14-10-5-3-4-9-13-20(30)15-16-23(31)33-28/h6-8,10-12,14-16,18,20-22,24-25,30H,3-5,9,13,17H2,1-2H3,(H,29,32)/b14-10+,16-15+/t18-,20+,21-,22-,24-,25-,27+,28+/m0/s1 465.25 BXGC0017110 8-Hydroxy-2,3,4,5-tetrahydro-1alpha,4alpha-methanopyrido[1,2-a][1,4]diazepine-7(1H)-one C10H12N2O2 AFTDVOKQJZAVLI-BQBZGAKWSA-N Oc1ccc2n(c1=O)C[C@H]1C[C@@H]2NC1 InChI=1S/C10H12N2O2/c13-9-2-1-8-7-3-6(4-11-7)5-12(8)10(9)14/h1-2,6-7,11,13H,3-5H2/t6-,7-/m0/s1 192.09 25171260 BXGC0017111 10-deacetylbaccatine III C29H36O10 YWLXLRUDGLRYDR-ZHPRIASZSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 544.23 154272 CHEMBL393912 BXGC0017112 n.a C27H36O4 IKUIJYZNRMQNBM-FWXQPYBBSA-N C/C(=C\CC/C(=C/CC1=CC(=O)C=C(C1=O)C)/C)/CC/C=C(\C(=O)O)/CCC=C(C)C InChI=1S/C27H36O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)17-22(5)26(24)29/h9-10,14-15,17-18H,6-8,11-13,16H2,1-5H3,(H,30,31)/b20-10+,21-15+,23-14- (2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid 424.26 9802458 CHEMBL4064412 BXGC0017113 n.a C20H28O7 HJZVZKYDRKLUIF-UHTKSRHBSA-N CC[C@H](C(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@](OO2)(C=C3)C)C InChI=1S/C20H28O7/c1-6-10(2)16(21)24-12-9-19(5,23)20-8-7-18(4,26-27-20)15(20)14-13(12)11(3)17(22)25-14/h7-8,10-15,23H,6,9H2,1-5H3/t10-,11+,12+,13-,14+,15+,18-,19-,20+/m1/s1 380.18 BXGC0017114 solasodine C27H43NO2 KWVISVAMQJWJSZ-HCNCMGDQSA-N CC1CCC2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1 413.33 5200420 BXGC0017115 Cephalexin C16H17N3O4S ZAIPMKNFIOOWCQ-UEKVPHQBSA-N N[C@@H](C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)O)c1ccccc1 InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 347.09 27447 DB00567 50139896 CHEMBL1727 BXGC0017116 n.a C35H46O20 OCSRFYYLDUASCY-JAIVRWGWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C=Cc3ccc(c(c3)OC)O)O[C@H]([C@@H]2O[C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)38)4-7-24(41)50-14-23-27(44)31(54-34-30(47)28(45)26(43)22(12-36)52-34)32(55-33-29(46)25(42)20(40)13-51-33)35(53-23)49-9-8-16-2-5-17(37)19(39)10-16/h2-7,10-11,20,22-23,25-40,42-47H,8-9,12-14H2,1H3/t20-,22-,23-,25 786.26 BXGC0017117 indicaxanthin C14H16N2O6 RJIIQBYZGJSODH-QWRGUYRKSA-N OC(=O)[C@@H]1CC(=CC=[N+]2CCC[C@H]2C(=O)O)C=C(N1)C(=O)[O-] InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1 (2S)-1-[(2Z)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate 308.1 6096870 BXGC0017118 Sissotrin C22H22O10 LFEUICHQZGNOHD-RECXWPGBSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 5280781 CHEMBL3426809 BXGC0017119 apiin C28H30O15 IJUKPRHUCJJFTO-HMZWGCPASA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1 [(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate 606.16 10531745 BXGC0017120 Benzocyclopropene C7H6 AMSMVCOBCOZLEE-UHFFFAOYSA-N c1ccc2c(c1)C2 InChI=1S/C7H6/c1-2-4-7-5-6(7)3-1/h1-4H,5H2 bicyclo[4.1.0]hepta-1,3,5-triene 90.05 138310 BXGC0017121 (22E)-6alpha-Hydroxystigmasta-4,22-diene-3-one C29H46O2 FFKIQLXJMQUBQZ-PCZQUQHRSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)O)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28-,29-/m1/s1 (6S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 426.35 86333780 BXGC0017122 n.a C45H72O19 VGWBUQPQZOSEEG-GHBPLJRJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@@H]2C[C@H]2[C@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H 916.47 BXGC0017123 n.a C57H94O6 FORVDUNWEYFDBK-ZOKFYWQRSA-N CCCCC/C=C\C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C\C=C/CCCC)COC(=O)CCCCCCC/C=C\C=C\C=C/CCCC InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-14,16-23,25-30,54H,4-12,15,24,31-53H2,1-3H3/b16-13-, 874.71 BXGC0017124 n.a C18H11NO5 MMQCCIZOUVWMTI-UHFFFAOYSA-N COC1=CC(=O)c2c(=C1)c(=O)c1c3c2c2OCOc2cc3cc[nH]1 InChI=1S/C18H11NO5/c1-22-9-5-10-14(11(20)6-9)15-13-8(2-3-19-16(13)17(10)21)4-12-18(15)24-7-23-12/h2-6,19H,7H2,1H3 321.06 BXGC0017125 Corotoxigenin C23H32O5 JNTNUSUPTSNMNJ-AYDWAWKWSA-N O=C[C@]12CC[C@@H](CC1CCC1C2CC[C@]2(C1(O)CCC2C1=CC(=O)OC1)C)O InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15?,16-,17?,18?,19?,21+,22+,23?/m0/s1 (3S,10R,13R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 388.22 5316087 BXGC0017126 (-)-Cubebin C20H20O6 DIYWRNLYKJKHAM-MDOVXXIYSA-N O[C@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1 (2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol 356.13 117443 50241264 CHEMBL399831 BXGC0017127 Cernoside C39H32O14 DMAQFLQMQDZICP-LMIKHVAYSA-N O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O)/C=C\c1ccc(cc1)O InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-38(53-34(46)16-6-22-3-11-25(41)12-4-22)36(47)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/b15-5-,16-6+/t32-,36-,37-,38-,39-/m1/s1 [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 724.18 5315793 BXGC0017128 n.a C24H29NO10 ODZVWJRTEQQVCO-YVOSWJMZSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18+,19+,20-,21+,23+,24-/m1/s1 491.18 BXGC0017129 Pimelic Acids C7H12O4 WLJVNTCWHIRURA-UHFFFAOYSA-N OC(=O)CCCCCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) heptanedioic acid 160.07 385 DB01856 PML CHEMBL1235351 BXGC0017130 (S)-5,7,8''-trihydroxy-2'',2''-dimethyl-2,6''-bichroman-4,4''-dione C20H18O7 QVJWSGOMMDXZOF-INIZCTEOSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c2c(c1)C(=O)CC(O2)(C)C InChI=1S/C20H18O7/c1-20(2)8-15(25)11-3-9(4-14(24)19(11)27-20)16-7-13(23)18-12(22)5-10(21)6-17(18)26-16/h3-6,16,21-22,24H,7-8H2,1-2H3/t16-/m0/s1 6-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-8-hydroxy-2,2-dimethyl-3H-chromen-4-one 370.11 44589231 50274965 CHEMBL458813 BXGC0017131 Yinyanghuo C C20H16O5 GPXYBBZISZKRAH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)17-10-15(23)19-14(22)8-13(21)9-18(19)24-17/h3-10,21-22H,1-2H3 2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxychromen-4-one 336.1 5315395 BXGC0017132 Colchicine, N-deacetyl-N-(O,O'-diacetyl)fluorescinyl- C44H39NO11 GMUDRRFHUVWFSD-UHFFFAOYSA-N COc1ccc2c(cc1=O)C(CCc1c2c(OC)c(c(c1)OC)OC)N=C(c1ccccc1C1c2ccc(cc2Oc2c1ccc(c2)OC(=O)C)OC(=O)C)O InChI=1S/C44H39NO11/c1-23(46)54-26-12-14-31-37(20-26)56-38-21-27(55-24(2)47)13-15-32(38)41(31)28-9-7-8-10-30(28)44(49)45-34-17-11-25-19-39(51-4)42(52-5)43(53-6)40(25)29-16-18-36(50-3)35(48)22-33(29)34/h7-10,12-16,18-22,34,41H,11,17H2,1-6H3,(H,45,49) [6-acetyloxy-9-[2-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamoyl]phenyl]-9H-xanthen-3-yl] acetate 757.25 630456 BXGC0017133 6-(2-O-Galloyl-beta-D-glucopyranosyl)-5,7-dihydroxy-2-isopropylchromone C25H26O13 SKFNXFFWGBHKGW-DONDVOMOSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C(C)C InChI=1S/C25H26O13/c1-8(2)14-5-10(27)17-15(36-14)6-11(28)18(21(17)33)23-24(22(34)20(32)16(7-26)37-23)38-25(35)9-3-12(29)19(31)13(30)4-9/h3-6,8,16,20,22-24,26,28-34H,7H2,1-2H3/t16-,20-,22+,23+,24-/m1/s1 [(2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-6-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 534.14 5317461 CHEMBL465541 BXGC0017134 3beta-(2-O-beta-D-Galactopyranosyl-beta-D-glucurono pyranosyloxy)olean-12-en-28-oic acid C42H66O14 WJQOMUVKRDJBGZ-JQALBYGBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-32(29(47)28(46)31(55-35)33(49)50)56-34-30(48)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2- 794.45 101923141 BXGC0017135 Urachromone A C18H22O9 SSCRSMIEYROIGW-SOVHRIKKSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H22O9/c1-7(2)11-5-10(21)14-9(20)3-8(4-12(14)26-11)25-18-17(24)16(23)15(22)13(6-19)27-18/h3-5,7,13,15-20,22-24H,6H2,1-2H3/t13-,15-,16+,17-,18-/m1/s1 5-hydroxy-2-propan-2-yl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 382.13 25243498 CHEMBL2164955 BXGC0017136 Neridienone A C21H26O3 UYGZZVKOVWATFR-GGLFOPPFSA-N O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC=C2C(=O)C)C)C InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1 (8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one 326.19 100630 CHEMBL375572 BXGC0017137 n.a C24H34O2 LBWBDHYIXVJYGM-UHFFFAOYSA-N Oc1cc(CCCCCCCCCCCCc2ccccc2)cc(c1)O InChI=1S/C24H34O2/c25-23-18-22(19-24(26)20-23)17-11-8-6-4-2-1-3-5-7-10-14-21-15-12-9-13-16-21/h9,12-13,15-16,18-20,25-26H,1-8,10-11,14,17H2 5-(12-phenyldodecyl)benzene-1,3-diol 354.26 44575635 CHEMBL516904 BXGC0017138 Methyl arachidate C21H42O2 QGBRLVONZXHAKJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)OC InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3 methyl icosanoate 326.32 14259 BXGC0017139 asiaticoside C48H78O19 WYQVAPGDARQUBT-JVGKFWCXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymet 958.51 52912190 CHEMBL1789965 BXGC0017140 n.a C13H16N2O AGILGFCOHSGLIT-MRVPVSSYSA-N CN1CCc2c([C@H]1C)[nH]c1c2ccc(c1)O InChI=1S/C13H16N2O/c1-8-13-11(5-6-15(8)2)10-4-3-9(16)7-12(10)14-13/h3-4,7-8,14,16H,5-6H2,1-2H3/t8-/m1/s1 (1R)-1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol 216.13 BXGC0017141 24-methylenecholesterol C28H46O INDVLXYUCBVVKW-PXBBAZSNSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 398.35 92113 94R CHEMBL477971 BXGC0017142 Bruceolline H C13H11NO3 JGPRUCFGUSXLES-UHFFFAOYSA-N Oc1ccc2c(c1)[nH]c1c2C(=O)C(=O)C1(C)C InChI=1S/C13H11NO3/c1-13(2)11-9(10(16)12(13)17)7-4-3-6(15)5-8(7)14-11/h3-5,14-15H,1-2H3 229.07 56833856 CHEMBL1922989 BXGC0017143 Tylophoridicine E C22H23NO4 SBVBOLGVLBCFIL-PGRDOPGGSA-N COc1cc2c(cc1OC)c1CN3CCC[C@H]3[C@H](c1c1c2cc(O)cc1)O InChI=1S/C22H23NO4/c1-26-19-9-15-14-8-12(24)5-6-13(14)21-17(16(15)10-20(19)27-2)11-23-7-3-4-18(23)22(21)25/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1 (13aS,14S)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol 365.16 9907138 50213930 CHEMBL53004 BXGC0017144 (1S)-5alpha-[[3-(4-Hydroxyphenyl)-1-oxo-2-propenyl]oxy]-1beta,3beta,4beta-trihydroxycyclohexane-1-acetic acid C17H20O8 GJZFYEMLDRKGMP-WNWKMIQMSA-N OC(=O)C[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C17H20O8/c18-11-4-1-10(2-5-11)3-6-15(22)25-13-8-17(24,9-14(20)21)7-12(19)16(13)23/h1-6,12-13,16,18-19,23-24H,7-9H2,(H,20,21)/b6-3+/t12-,13-,16-,17+/m1/s1 2-[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexyl]acetic acid 352.12 10569992 BXGC0017145 annomuricin A C35H64O8 LPDLLEWSLYZCOC-OWCUFXHZSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC[C@@H]([C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-14-19-31(39)33-22-23-34(43-33)32(40)21-16-20-30(38)29(37)18-15-12-13-17-28(36)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28+,29+,30-,31-,32+,33+,34+/m0/s1 (2S)-2-methyl-4-[(2R,8R,9S,13R)-2,8,9,13-tetrahydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 612.46 44575650 CHEMBL504409 BXGC0017146 Sibiriquinone B C19H22O2 MRPWFJPXXDIFAE-UHFFFAOYSA-N CC(C1=CC(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C InChI=1S/C19H22O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h7-8,10-11H,5-6,9H2,1-4H3 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-1,4-dione 282.16 9971020 CHEMBL227074 BXGC0017147 Annonacinone C35H62O7 WVAPCAKZINGVII-WOHTVGPXSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32+,33-,34+/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one 594.45 10627322 CHEMBL450539 BXGC0017148 n.a C25H28O6 WXYFFRZGPDZASV-QXVOXHNYSA-N COc1cc(ccc1OCC=C(C)C)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24-,25+/m0/s1 424.19 BXGC0017149 chloramultilide D C35H40O11 JDNYCIQWGHMSPJ-ANOWQDLRSA-N C/C=C(/C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(CO)C(=O)O[C@@]31[C@H]2C[C@]1(C2=C3C3=C(C)C(=O)O[C@]3(O)[C@@H]([C@]2([C@H]2[C@@H]1C2)C)O)O)C)\C InChI=1S/C35H40O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,29,36,40-43H,7-12H2,1-5H3/b13-6+/t17-,18-,19+,20+,21-,22+,29-,30+,31+, 636.26 24763323 CHEMBL1097993 BXGC0017150 (8beta,13S)-13-Methyl-16-demethylkaur-15-ene-3,12-dione C20H28O2 ZUZSPZMYVHKHKO-ALUGONPKSA-N O=C1CC[C@@]2([C@@H](C1(C)C)CC[C@]13[C@H]2CC(=O)[C@@](C3)(C=C1)C)C InChI=1S/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3/t13-,14+,18-,19-,20+/m1/s1 300.21 100926172 BXGC0017151 SYMPLOCOSOSIDE A C63H100O23 UIXOAAHDLBYLIC-DTMCBUNHSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(/CCC=C(C)C)\C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@ InChI=1S/C63H100O23/c1-14-31(5)53(76)86-52-51(82-39(67)24-30(4)17-15-16-29(2)3)58(6,7)25-33-32-18-19-37-60(10)22-21-38(59(8,9)36(60)20-23-61(37,11)62(32,12)49(74)50(75)63(33,52)28-66)81-57-47(84-56-44(72)42(70)40(68)34(26-64)79-56)45(73)46(48(85-57)54(77) methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydrop 1224.67 44575721 CHEMBL501908 BXGC0017152 n.a C15H22O ONCLDGVLVUPPIN-COMQUAJESA-N O=C[C@@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C InChI=1S/C15H22O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h9,11-13H,1,4-8H2,2-3H3/t11-,12+,13-,15+/m1/s1 218.17 BXGC0017153 Dmbc formate C11H14O2 CFSCYYFRHIBXMS-UHFFFAOYSA-N O=COC(Cc1ccccc1)(C)C InChI=1S/C11H14O2/c1-11(2,13-9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 (2-methyl-1-phenylpropan-2-yl) formate 178.1 61464 BXGC0017154 4-hydroxyphenylpyruvic acid C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-N Oc1ccc(cc1)CC(=O)C(=O)O InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) 3-(4-hydroxyphenyl)-2-oxopropanoic acid 180.04 979 DB07718 ENO CHEMBL607712 BXGC0017155 4-hydroxyphenylpyruvic acid C9H8O4 KKADPXVIOXHVKN-UHFFFAOYSA-M O=C(C(=O)O)Cc1ccc(cc1)[O-] InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 3-(4-hydroxyphenyl)-2-oxopropanoate 179.03 6971070 50269993 BXGC0017156 12beta-Acetoxycimigenol 3-o-beta-D-xylopyranoside C37H58O11 HZIBYJCDCHVSPK-HDBHZJCMSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@H]3O[C@]1([C@@H]2O)O[C@@H]3C(O)(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)43)48-37(47-20)27(17)34(8)24(45-18(2)38)14-36-16-35(36)12-11-23(46-29-26(41)25(40)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)42/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,23+,24-,25+,26-,27-,28+,2 678.4 44418831 CHEMBL374008 BXGC0017157 BAUHIBENZOFURIN A C16H16O4 DGLCSBIQWVJZDY-AWEZNQCLSA-N COc1cc(OC)c(c(c1)[C@@H]1Cc2c(O1)cccc2)O InChI=1S/C16H16O4/c1-18-11-8-12(16(17)15(9-11)19-2)14-7-10-5-3-4-6-13(10)20-14/h3-6,8-9,14,17H,7H2,1-2H3/t14-/m0/s1 2-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-4,6-dimethoxyphenol 272.1 44423123 CHEMBL389399 BXGC0017158 thunberginol A C15H10O5 WHZXJVJVGGWZQI-UHFFFAOYSA-N Oc1cc(ccc1O)c1cc2cccc(c2c(=O)o1)O InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)13-7-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H 3-(3,4-dihydroxyphenyl)-8-hydroxyisochromen-1-one 270.05 5321948 CHEMBL68810 BXGC0017159 grifolin C16H28O2 LYXITZQJPFABBF-ZZAMHKPASA-N CCC(C(/C=C/C=C(/CCC=C(C)C)\C)O)(O)C InChI=1S/C16H28O2/c1-6-16(5,18)15(17)12-8-11-14(4)10-7-9-13(2)3/h8-9,11-12,15,17-18H,6-7,10H2,1-5H3/b12-8+,14-11+ (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol 252.21 6437622 BXGC0017160 3'-Methylacetophenone C9H10O FSPSELPMWGWDRY-UHFFFAOYSA-N Cc1cccc(c1)C(=O)C InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3 1-(3-methylphenyl)ethanone 134.07 11455 BXGC0017161 Thalifoline C11H13NO3 WPKMGEQXTYQXGI-UHFFFAOYSA-N COc1cc2CCN(C(=O)c2cc1O)C InChI=1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3 7-hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one 207.09 89048 50349828 CHEMBL1813177 BXGC0017162 n.a C23H32O6 FXLBANRZZCQZSC-DDVRHSHMSA-N CO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)[C@@H](COC(=O)C)C)C InChI=1S/C23H32O6/c1-12(11-29-13(2)24)16-19(25)17-14(28-6)10-15-22(3,4)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,26H,7-11H2,1-6H3/t12-,14-,15+,23+/m1/s1 404.22 BXGC0017163 n.a C19H33Br2ClO3 CXSYXYOPYBYQCA-AHWGMODPSA-N ClC[C@H]([C@]1(C)CC[C@H]([C@](O1)(C)CC[C@H]1[C@H](O)CC[C@H](C1(C)C)Br)Br)O InChI=1S/C19H33Br2ClO3/c1-17(2)12(13(23)5-6-14(17)20)7-9-18(3)15(21)8-10-19(4,25-18)16(24)11-22/h12-16,23-24H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,18-,19-/m0/s1 502.05 BXGC0017164 caseamembrin N C30H42O10 GFJLYOYUCCNCHS-PDUGWLJNSA-N CCCC(=O)O[C@@H]1C=C2[C@H](OC(=O)C)O[C@@H]([C@@]32[C@H](C1)[C@@](C)(CCC(=C)C=C)[C@H]([C@H]([C@H]3O)OC(=O)C)C)OC(=O)C InChI=1S/C30H42O10/c1-9-11-24(34)39-21-14-22-27(37-19(6)32)40-28(38-20(7)33)30(22)23(15-21)29(8,13-12-16(3)10-2)17(4)25(26(30)35)36-18(5)31/h10,14,17,21,23,25-28,35H,2-3,9,11-13,15H2,1,4-8H3/t17-,21+,23+,25+,26+,27+,28-,29-,30-/m0/s1 [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate 562.28 5326357 CHEMBL464950 BXGC0017165 8-Acetyldolaconine C26H39NO6 BBSDIDRWIOUQCQ-HERNJSPVSA-N CO[C@H]1C[C@@]2(OC(=O)C)C3C(C1CC3C13C4C2CC1[C@H](CN4CC)CCC3OC)OC(=O)C InChI=1S/C26H39NO6/c1-6-27-12-15-7-8-21(31-5)26-17(15)10-19(24(26)27)25(33-14(3)29)11-20(30-4)16-9-18(26)22(25)23(16)32-13(2)28/h15-24H,6-12H2,1-5H3/t15-,16?,17?,18?,19?,20-,21?,22?,23?,24?,25-,26?/m0/s1 461.28 5315789 BXGC0017166 Orotinin C25H26O6 WHHZACYYTYNGSW-UHFFFAOYSA-N CC(=CCc1c2OC(CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1c(O)cccc1O)C InChI=1S/C25H26O6/c1-13(2)8-9-15-23-14(10-11-25(3,4)31-23)22(29)21-18(28)12-19(30-24(15)21)20-16(26)6-5-7-17(20)27/h5-8,10-11,19,26-27,29H,9,12H2,1-4H3 8-(2,6-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 422.17 21721831 BXGC0017167 Taccalonolide Z C36H46O15 FRPXJZJHOHOZJI-WVYQLPQSSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)[C@@H](OC(=O)C)[C@H]4O[C@H]4C[C@@]1(C(=O)[C@@H]3O)O)[C@H]([C@@H]1[C@@H]2[C@H](C)C=C2[C@]1(C)[C@](C)(O)C(=O)O2)OC(=O)C InChI=1S/C36H46O15/c1-12-10-18-33(7,35(9,44)31(43)51-18)23-20(12)32(6)21(26(23)46-13(2)37)19-22(27(47-14(3)38)29(32)48-15(4)39)34(8)30(49-16(5)40)25-17(50-25)11-36(34,45)28(42)24(19)41/h10,12,17,19-27,29-30,41,44-45H,11H2,1-9H3/t12-,17+,19+,20+,21-,22-,23 718.28 53474111 CHEMBL1821844 BXGC0017168 n.a C19H30O3 AECDEEAQXMHYHE-FXEBDIHOSA-N O[C@H]1C[C@@H]2[C@](C1)(C)C[C@H]([C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)O InChI=1S/C19H30O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16+,17+,18-,19-/m0/s1 306.22 BXGC0017169 Elehirtanolide C15H18O2 IKRIZEKDIQYHTL-IGQOVBAYSA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CC[C@H]1C(=C)C2 InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h11-14H,1-7H2/t11-,12-,13+,14+/m0/s1 (3aR,5aR,8aR,9aR)-1,5,8-trimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one 230.13 102239740 BXGC0017170 qianhucoumarin A C19H20O6 QPLSCFLMIOADPA-RQJZHBNNSA-N C/C=C(\C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C)/C InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5-/t16-,17-/m1/s1 [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate 344.13 5320810 BXGC0017171 Stypotriol triacetate C33H46O7 QYWYPTRFMCEXQU-XGNZJLIISA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@H]([C@]21Cc1c(O2)c(C)cc(c1OC(=O)C)OC(=O)C)C)C)C InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3/t19-,25-,26+,27-,31-,32+,33-/m0/s1 [(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate 554.32 10460325 BXGC0017172 Hyperoside C21H20O12 OVSQVDMCBVZWGM-CAWYGJOUSA-N OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21?/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 11557027 BXGC0017173 n.a C6H11NS DEHWMQMIKPOPRS-FNORWQNLSA-N CCCC/N=C/C=S InChI=1S/C6H11NS/c1-2-3-4-7-5-6-8/h5-6H,2-4H2,1H3/b7-5+ 129.06 BXGC0017174 balsaminone A C21H12O5 JQFHQCMGGLBEJC-UHFFFAOYSA-N COc1c(O)c2ccccc2c2c1c1C(=O)c3ccccc3C(=O)c1o2 InChI=1S/C21H12O5/c1-25-20-15-14-16(22)10-6-2-3-7-11(10)18(24)21(14)26-19(15)13-9-5-4-8-12(13)17(20)23/h2-9,23H,1H3 344.07 9798203 BXGC0017175 n.a C19H25NO4 FNNBYKQCHDQXOO-LCCAYYTGSA-N Oc1nc2ccccc2c(c1[C@H]([C@]1(C)CC[C@H](C(O1)(C)C)O)C)O InChI=1S/C19H25NO4/c1-11(19(4)10-9-14(21)18(2,3)24-19)15-16(22)12-7-5-6-8-13(12)20-17(15)23/h5-8,11,14,21H,9-10H2,1-4H3,(H2,20,22,23)/t11-,14-,19+/m1/s1 4-hydroxy-3-[(1R)-1-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]ethyl]-1H-quinolin-2-one 331.18 92540328 BXGC0017176 n.a C20H24O9 HMYJDAYRUWUUAU-MCXBRACTSA-N CC1=CC(=O)[C@H]([C@]2([C@@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@](O)(C(=O)OC4)[C@@H]3C)O)O)C)O InChI=1S/C20H24O9/c1-7-4-10(21)12(22)17(3)9(7)5-11-18-6-28-16(25)19(26,15(17)18)8(2)20(18,27)13(23)14(24)29-11/h4,8-9,11-13,15,22-23,26-27H,5-6H2,1-3H3/t8-,9+,11+,12+,13-,15+,17+,18+,19+,20-/m0/s1 408.14 BXGC0017177 Vaticanol B C56H42O12 VOANMQWFRWOKSM-GIOPIZOPSA-N Oc1ccc(cc1)[C@@H]1C(c2cc(O)cc3c2[C@@H](c2cc(O)cc(c2)O)[C@@H](O3)c2ccc(cc2)O)c2c3[C@H]1[C@H](c1ccc(cc1)O)c1c(O)cc(cc1[C@@H]1c3c(cc2O)O[C@H]1c1ccc(cc1)O)O InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-2 906.27 49866354 50362645 BXGC0017178 (?)-Kjellmanianone C8H10O5 YGCFLXLGPRNGTJ-MRVPVSSYSA-N COC1=CC(=O)[C@@](C1)(O)C(=O)OC InChI=1S/C8H10O5/c1-12-5-3-6(9)8(11,4-5)7(10)13-2/h3,11H,4H2,1-2H3/t8-/m1/s1 methyl (1R)-1-hydroxy-4-methoxy-2-oxocyclopent-3-ene-1-carboxylate 186.05 335090 BXGC0017179 n.a C28H32O15 PMQDVDNUZOVYCU-ASMIUSRBSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)c(c(c3)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O15/c1-37-16-7-15-18(21(32)24(16)38-2)19(30)14(8-39-15)12-3-5-13(6-4-12)42-26-23(34)22(33)20(31)17(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,17,20,22-23,25-27,29,31-36H,9-11H2,1-2H3/t17-,20-,22+,23-,25+,26-,27-,28-/m1/s1 3-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one 608.17 24094147 BXGC0017180 n.a C17H18O7 MHUXMRZLKRYBKX-HLLBOEOZSA-N O=C(c1ccccc1)O[C@]1(O)CC=C[C@H]([C@@H]1OC(=O)C)OC(=O)C InChI=1S/C17H18O7/c1-11(18)22-14-9-6-10-17(21,15(14)23-12(2)19)24-16(20)13-7-4-3-5-8-13/h3-9,14-15,21H,10H2,1-2H3/t14-,15+,17-/m1/s1 334.11 BXGC0017181 n.a C35H41NO14 VUSIBFWZLQTQTA-DKUUBSNTSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)/C=C\c1ccc(c(c1)O)OC)C(=O)OC)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H41NO14/c1-4-19-21(22(33(45)47-3)16-48-34(19)50-35-32(44)31(43)30(42)28(15-37)49-35)13-23-20-14-25(39)24(38)12-18(20)9-10-36(23)29(41)8-6-17-5-7-27(46-2)26(40)11-17/h4-8,11-12,14,16,19,21,23,28,30-32,34-35,37-40,42-44H,1,9-10,13,15H2,2-3H3/b8- 699.25 BXGC0017182 angeliferulate C21H24O8 IYGJNXKQEYRFJG-WEVVVXLNSA-N COC(c1ccc(c(c1)OC)O)C(COC(=O)/C=C/c1ccc(c(c1)OC)O)O InChI=1S/C21H24O8/c1-26-18-10-13(4-7-15(18)22)5-9-20(25)29-12-17(24)21(28-3)14-6-8-16(23)19(11-14)27-2/h4-11,17,21-24H,12H2,1-3H3/b9-5+ [2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 404.15 11654315 CHEMBL480460 BXGC0017183 D-altrose C6H12O6 WQZGKKKJIJFFOK-RSVSWTKNSA-N OC[C@H]1OC(O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 (3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 441032 BXGC0017184 n.a C28H42O11 QIVZYHARLWMPFQ-IUTBHLMNSA-N OC/C/1=C\[C@H](O[C@@H](O)C)[C@@H]2C[C@H](O)C(=C(C2(C)C)[C@H](/C(=C(\[C@@H](C[C@@H]1O)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C InChI=1S/C28H42O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,16,20-24,27,29,31,34-35H,10-12H2,1-8H3/b19-9+,26-14+/t16-,20+,21+,22+,23-,24+,27-/m1/s1 554.27 BXGC0017185 5-Formylxanthotoxol C12H6O5 JZLIADGKTKXZFY-UHFFFAOYSA-N O=Cc1c2ccc(=O)oc2c(c2c1cco2)O InChI=1S/C12H6O5/c13-5-8-6-1-2-9(14)17-12(6)10(15)11-7(8)3-4-16-11/h1-5,15H 9-hydroxy-7-oxofuro[3,2-g]chromene-4-carbaldehyde 230.02 10585521 BXGC0017186 n.a C17H21NO3 DDDBNNKSLDKJON-WYIVNXOOSA-N CC[C@H](CN=C(/C=C/C=C/c1ccc2c(c1)OCO2)O)C InChI=1S/C17H21NO3/c1-3-13(2)11-18-17(19)7-5-4-6-14-8-9-15-16(10-14)21-12-20-15/h4-10,13H,3,11-12H2,1-2H3,(H,18,19)/b6-4+,7-5+/t13-/m1/s1 287.15 BXGC0017187 Chinensioside B C65H106O31 WKNXZHOQPHRDKT-RUGHYGOFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C( InChI=1S/C65H106O31/c1-24(2)27-11-16-65(60(84)96-58-50(82)45(77)40(72)31(91-58)21-85-54-51(83)46(78)52(30(20-67)90-54)94-55-47(79)42(74)37(69)25(3)87-55)18-17-63(7)28(36(27)65)9-10-34-61(5)14-13-35(62(6,23-68)33(61)12-15-64(34,63)8)93-59-53(95-56-48(80)43 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-9-[(2S,3R,4S, 1382.67 10909416 CHEMBL509384 BXGC0017188 n.a C10H14O2 CHLDALNTQGWQLM-VIFPVBQESA-N O=CC1=C[C@H](O)C(=CC1(C)C)C InChI=1S/C10H14O2/c1-7-5-10(2,3)8(6-11)4-9(7)12/h4-6,9,12H,1-3H3/t9-/m0/s1 166.1 BXGC0017189 pseuduvarine B C19H16N2O4 DECOIJXMXXMADL-UHFFFAOYSA-N COc1c(OC)c2c3ccccc3cc3c2c(c1N)c(=O)c(=O)n3C InChI=1S/C19H16N2O4/c1-21-11-8-9-6-4-5-7-10(9)12-13(11)14(16(22)19(21)23)15(20)18(25-3)17(12)24-2/h4-8H,20H2,1-3H3 336.11 53350138 BXGC0017190 n.a C38H48O6 PZEUWVRPGGVSMR-NRSGPQQKSA-N CC(=CC[C@]12C(=O)[C@@]3(C[C@@H](C(=C)C)CC=C(C)C)C[C@@H](C2(C)C)[C@@H]([C@@](C1=O)(C3=O)C(=O)c1ccc(c(c1)O)O)C=C(C)C)C InChI=1S/C38H48O6/c1-21(2)11-12-26(24(7)8)19-36-20-28-27(17-23(5)6)38(33(36)43,31(41)25-13-14-29(39)30(40)18-25)34(44)37(32(36)42,35(28,9)10)16-15-22(3)4/h11,13-15,17-18,26-28,39-40H,7,12,16,19-20H2,1-6,8-10H3/t26-,27-,28+,36+,37-,38-/m0/s1 600.35 BXGC0017191 8,11-OCTADECADIENOIC ACID C18H32O2 WBTBKRBXTLZUJG-ZDVGBALWSA-N CCCCCC/C=C/C/C=C/CCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11H,2-6,9,12-17H2,1H3,(H,19,20)/b8-7+,11-10+ (8E,11E)-octadeca-8,11-dienoic acid 280.24 5312487 BXGC0017192 Peiminine C27H43NO3 IQDIERHFZVCNRZ-BMRAGPBXSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1C2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22?,23+,25-,26+,27-/m0/s1 429.32 10387952 BXGC0017193 Corylinal C16H10O5 RSDJURKESRJBKH-UHFFFAOYSA-N O=Cc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O InChI=1S/C16H10O5/c17-7-10-5-9(1-4-14(10)19)13-8-21-15-6-11(18)2-3-12(15)16(13)20/h1-8,18-19H 2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)benzaldehyde 282.05 44257227 BXGC0017194 ginsenoside Rh1 C36H62O9 RAQNTCRNSXYLAH-PQYCQOKPSA-N OCC1OC(O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)C(C(C1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23?,24+,25-,26-,27?,28?,29?,30-,31?,33+,34+,35+,3 2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 638.44 45358174 BXGC0017195 2-O,3-O-[4,4',5,5',6,6'-Hexahydroxy-1,1'-biphenyl-2,2'-diylbis(carbonyl)]-beta-D-glucopyranose C20H18O14 GEAGRKQCZVLNAU-FYHMHJJZSA-N OC[C@H]1O[C@@H](O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2/t8-,13-,16+,17-,20-/m1/s1 482.07 11754973 CHEMBL478921 BXGC0017196 Cynaratriol C15H22O5 OHBHGGYGWZIWCX-UOHBJPFUSA-N OC[C@@]1(O)C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2[C@H](C)[C@H](C1)O InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,13+,15+/m1/s1 (3R,3aR,6aR,8S,9S,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one 282.15 12149911 BXGC0017197 (E)-Hexadec-11-en-1-ol C16H32O RHVMNRHQWXIJIS-AATRIKPKSA-N CCCC/C=C/CCCCCCCCCCO InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5+ (E)-hexadec-11-en-1-ol 240.25 5352278 BXGC0017198 Syringin C17H24O9 QJVXKWHHAMZTBY-ONEGZZNKSA-N OC/C=C/c1cc(OC)c(c(c1)OC)OC1OC(CO)C(C(C1O)O)O InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+ 2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 372.14 5885030 BXGC0017199 11-hydroxycephalotaxine C18H21NO5 SZCHXNLVRKQEGO-VYKCJMCQSA-N COC1=C[C@]23[C@@H](C1O)c1cc4OCOc4cc1[C@H](CN3CCC2)O InChI=1S/C18H21NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3/t12-,16+,17?,18-/m0/s1 331.14 56840950 BXGC0017200 Lancifodilactone D C29H34O9 WKRDQUNBIWYNSG-SPYPFQIRSA-N O=C1C[C@H]2[C@]3(O1)C[C@@]14CC[C@@]5([C@@H]6[C@@](O1)(C(=O)C4=CC[C@@H]3C(O2)(C)C)O[C@H]1[C@@H](C)C(=O)O[C@H]1[C@@H]6[C@H](C5=O)C)C InChI=1S/C29H34O9/c1-12-18-20-19(13(2)24(33)34-20)37-29-21(18)26(5,22(12)31)8-9-27(38-29)11-28-15(7-6-14(27)23(29)32)25(3,4)35-16(28)10-17(30)36-28/h6,12-13,15-16,18-21H,7-11H2,1-5H3/t12-,13-,15-,16+,18+,19+,20+,21-,26-,27-,28+,29-/m1/s1 526.22 12080814 BXGC0017201 n.a C18H20O9 KDGCSTFYBWGBNX-PJYBLOJUSA-N C=C[C@H]1[C@H](O)OC=C([C@@H]1CCOC(=O)c1cc(O)c(c(c1)O)O)C(=O)OC InChI=1S/C18H20O9/c1-3-10-11(12(17(23)25-2)8-27-18(10)24)4-5-26-16(22)9-6-13(19)15(21)14(20)7-9/h3,6-8,10-11,18-21,24H,1,4-5H2,2H3/t10-,11-,18-/m1/s1 380.11 BXGC0017202 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-8-[(beta-D-glucopyranuronosyl)oxy]-4H-1-benzopyran-4-one C21H18O13 BVMDSEFJGKQBKJ-ZUGPOPFOSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C21H18O13/c22-7-2-1-6(3-8(7)23)12-5-10(25)13-9(24)4-11(26)17(18(13)32-12)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-24,26-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 478.07 14887605 CHEMBL512433 BXGC0017203 hispidin C13H10O5 SGJNQVTUYXCBKH-UHFFFAOYSA-N Oc1cc(C=Cc2ccc(c(c2)O)O)oc(=O)c1 InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H 6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one 246.05 54722180 BXGC0017204 isocyperol C15H24O CZFHAODYOVXPIQ-BARDWOONSA-N CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)[C@@H](CC2)O)C InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13+,14-,15+/m1/s1 (2R,4aS,7R,8aR)-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol 220.18 14076604 BXGC0017205 qianhucoumarin A C19H20O6 QPLSCFLMIOADPA-AVTSYZAUSA-N C/C=C(/C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C)\C InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5+/t16-,17-/m1/s1 [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate 344.13 6444285 BXGC0017206 n.a C30H48O3 MYYAAEZUXGSBAL-JGFKHHSSSA-N OCC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C)C InChI=1S/C30H48O3/c1-19(2)21-10-13-27(4)16-17-29(6)23(26(21)27)8-9-24-28(5,14-12-25(32)33)22(20(3)18-31)11-15-30(24,29)7/h21-24,26,31H,1,3,8-18H2,2,4-7H3,(H,32,33)/t21-,22-,23+,24+,26+,27+,28-,29+,30+/m0/s1 456.36 BXGC0017207 Papaverrubine B C21H23NO6 JEUAVYPZVKRQOZ-DYXWJJEUSA-N CO[C@H]1O[C@H]2c3cc(OC)c(cc3CCN[C@@H]2c2c1c1OCOc1cc2)OC InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19+,21+/m1/s1 385.15 12309624 BXGC0017208 Holarrhimine C21H36N2O ZCBATDUBXUJVRC-GHGMZPNKSA-N OCC12CCC3C(C1CCC2C(N)C)CC=C1C3(C)CC[C@@H](C1)N InChI=1S/C21H36N2O/c1-13(22)17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-24/h3,13,15-19,24H,4-12,22-23H2,1-2H3/t13?,15-,16?,17?,18?,19?,20?,21?/m0/s1 [(3S)-3-amino-17-(1-aminoethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol 332.28 5318074 BXGC0017209 n.a C18H28O10 WHRWRZSKZMYJOX-GPSLNCNOSA-N OC[C@H]1O[C@@H](O[C@H]([C@@H](C/C=C/C=C(/C(=O)O)\C)C)CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H28O10/c1-9(5-3-4-6-10(2)17(25)26)11(7-13(20)21)27-18-16(24)15(23)14(22)12(8-19)28-18/h3-4,6,9,11-12,14-16,18-19,22-24H,5,7-8H2,1-2H3,(H,20,21)(H,25,26)/b4-3+,10-6+/t9-,11+,12-,14-,15+,16-,18-/m1/s1 404.17 BXGC0017210 d-Gala-l-ido-octonic amide C8H17NO8 JUCFNBKGLVDIFE-UHFFFAOYSA-N OCC(C(C(C(C(C(C(=N)O)O)O)O)O)O)O InChI=1S/C8H17NO8/c9-8(17)7(16)6(15)5(14)4(13)3(12)2(11)1-10/h2-7,10-16H,1H2,(H2,9,17) 2,3,4,5,6,7,8-heptahydroxyoctanamide 255.1 552061 BXGC0017211 Norjuzunal C15H8O6 ZLTPIJXBXKYZKU-UHFFFAOYSA-N O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1 InChI=1S/C15H8O6/c16-5-8-10(18)4-7-12(15(8)21)13(19)6-2-1-3-9(17)11(6)14(7)20/h1-5,17-18,21H 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde 284.03 5320212 BXGC0017212 Glycybenzofuran C21H22O5 OEIIVGQLDAYZNT-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc(c1c1oc2c(c1C)ccc(c2)O)O InChI=1S/C21H22O5/c1-11(2)5-7-15-16(23)10-17(24)19(21(15)25-4)20-12(3)14-8-6-13(22)9-18(14)26-20/h5-6,8-10,22-24H,7H2,1-4H3 4-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-5-methoxy-6-(3-methylbut-2-enyl)benzene-1,3-diol 354.15 46934435 50325938 CHEMBL1223582 BXGC0017213 Clematernoside E C98H152O51 LYZNTGCVMWIGPU-YWLSKINTSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[ InChI=1S/C98H152O51/c1-35-54(105)62(113)69(120)82(133-35)130-32-47-58(109)64(115)71(122)87(140-47)147-79-61(112)44(28-99)136-91(81(79)143-53(104)17-13-38-12-15-43(128-11)41(102)26-38)145-77-46(30-101)138-86(74(125)67(77)118)139-49-34-132-84(68(119)60(49)1 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[( 2144.93 49799266 50322763 CHEMBL1171446 BXGC0017214 4',6-dimethoxyisoflavone-7-O-beta-D-glucopyranoside C23H24O10 YLYJXNTZVUEFJZ-DODNOZFWSA-N OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)14-10-31-15-8-17(16(30-2)7-13(15)19(14)25)32-23-22(28)21(27)20(26)18(9-24)33-23/h3-8,10,18,20-24,26-28H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 460.14 10095770 CHEMBL464707 BXGC0017215 n.a C46H76O18 VSUKWEPXGPQLQI-HIJWGPCJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H76O18/c1-40(2)26(62-39-34(29(52)22(50)18-59-39)63-38-33(56)31(54)30(53)24(16-47)61-38)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-27(64-44)41(3,4)57)20(48)15-43(42,6)25(45)14-23(36(40)46)60-37-32(55)28(51)21(49)17-58-37/h20-39,47-57H,8-19H2,1-7H 916.5 BXGC0017216 n.a C58H96O24 QOGHAXHWJGZEST-XEUUVMKCSA-N C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[ InChI=1S/C58H96O24/c1-10-12-36(62)74-24-31-40(65)43(68)47(72)51(78-31)81-49-45(70)39(64)30(23-60)77-53(49)80-35-16-18-55(6)33(54(35,4)5)15-20-56(7)34(55)21-28(61)37-27(14-19-57(37,56)8)58(9,17-11-13-26(2)3)82-52-48(73)44(69)41(66)32(79-52)25-75-50-46(71)4 [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)ox 1176.63 118721997 CHEMBL3357161 BXGC0017217 egonol glucoside C25H28O10 RAMYDZNQLYKTGB-MXCHMSEPSA-N OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)cc(o3)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H28O10/c1-30-19-8-13(3-2-6-31-25-23(29)22(28)21(27)20(11-26)35-25)7-15-10-17(34-24(15)19)14-4-5-16-18(9-14)33-12-32-16/h4-5,7-10,20-23,25-29H,2-3,6,11-12H2,1H3/t20-,21-,22+,23-,25-/m1/s1 (2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 488.17 485187 CHEMBL470983 BXGC0017218 Vermitaline C27H43NO2 DWWGVLXWLZBQTA-BPYQHENFSA-N C[C@H]1CCC(=NC1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H43NO2/c1-16-5-10-24(28-15-16)17(2)21-8-9-22-20-7-6-18-13-19(29)11-12-26(18,3)23(20)14-25(30)27(21,22)4/h6,16-17,19-23,25,29-30H,5,7-15H2,1-4H3/t16-,17-,19-,20-,21+,22-,23-,25-,26-,27+/m0/s1 (3S,8R,9S,10R,12S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 413.33 101861833 BXGC0017219 hinesol C15H26O ICWHTQRTTHCUHW-RGPPAHDHSA-N CC1CCC=C([C@@]21CC[C@@H](C2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13-,15+/m0/s1 2-[(3S,5S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol 222.2 24721116 BXGC0017220 Kaempferol 3-O-D-Galactoside C21H20O11 JPUKWEQWGBDDQB-HBDJNLTOSA-N OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21?/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 5488283 CHEMBL2297279 BXGC0017221 2-Methoxy-3-nonylresorcinol C16H26O3 ISOKUFVRYFVVQF-UHFFFAOYSA-N CCCCCCCCCc1cc(O)cc(c1OC)O InChI=1S/C16H26O3/c1-3-4-5-6-7-8-9-10-13-11-14(17)12-15(18)16(13)19-2/h11-12,17-18H,3-10H2,1-2H3 4-methoxy-5-nonylbenzene-1,3-diol 266.19 11277128 CHEMBL463107 BXGC0017222 panicutine C23H29NO4 CKNLFSFBGRRFCB-OETVPYRWSA-N CC(=O)O[C@H]1C[C@@]2(C)CN([C@H]3[C@@]4(C1)[C@@H]2C(=O)C[C@]12[C@H]4C[C@H](C(=O)[C@H]31)C(=C)C2)C InChI=1S/C23H29NO4/c1-11-6-22-9-15(26)19-21(3)7-13(28-12(2)25)8-23(19)16(22)5-14(11)18(27)17(22)20(23)24(4)10-21/h13-14,16-17,19-20H,1,5-10H2,2-4H3/t13-,14-,16+,17+,19+,20+,21-,22+,23+/m0/s1 383.21 44566630 CHEMBL518069 BXGC0017223 1,6-Dimethylnaphthalene C12H12 CBMXCNPQDUJNHT-UHFFFAOYSA-N Cc1ccc2c(c1)cccc2C InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3 1,6-dimethylnaphthalene 156.09 11328 50159275 CHEMBL363803 BXGC0017224 2,10,12-Tridecatriene-4,6,8-triyne-1-al C13H8O WMHXPJKWUJIMIH-NEVCXRMESA-N C=C/C=C/C#CC#CC#C/C=C/C=O InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-13H,1H2/b4-3+,12-11+ (2E,10E)-trideca-2,10,12-trien-4,6,8-triynal 180.06 14729086 BXGC0017225 Labdanediol C20H38O2 MCHQEVJMCLOQAZ-VBYALHQYSA-N OCC[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15-,16-,17+,19-,20+/m0/s1 (1R,2R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 310.29 11130717 CHEMBL1172098 BXGC0017226 n.a C25H20O7 JRFVOMWWESIGRR-OAHLLOKOSA-N C=C[C@@H](c1c(O)cc(c2c1oc(c1ccccc1)c(c2=O)O)O)c1ccc(c(c1)OC)O InChI=1S/C25H20O7/c1-3-15(14-9-10-16(26)19(11-14)31-2)20-17(27)12-18(28)21-22(29)23(30)24(32-25(20)21)13-7-5-4-6-8-13/h3-12,15,26-28,30H,1H2,2H3/t15-/m1/s1 3,5,7-trihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-2-phenylchromen-4-one 432.12 46210886 CHEMBL1097256 BXGC0017227 Chaenomic acid D C18H32O6 POZILVSYXIGOPV-CASBDKCRSA-N C/C=C/[C@H](C[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O)O InChI=1S/C18H32O6/c1-2-8-15(20)13-17(22)16(21)12-11-14(19)9-6-4-3-5-7-10-18(23)24/h2,8,11-12,14-17,19-22H,3-7,9-10,13H2,1H3,(H,23,24)/b8-2+,12-11+/t14-,15+,16-,17-/m0/s1 (9S,10E,12S,13S,15S,16E)-9,12,13,15-tetrahydroxyoctadeca-10,16-dienoic acid 344.22 102339347 BXGC0017228 4-[(E,3S,5S)-5-Ethoxy-3-Hydroxy-7-Phenylhept-6-Enyl]Phenol C21H26O3 IADMDBFYOJAYAV-QZPPMBFNSA-N CCO[C@@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccccc1 InChI=1S/C21H26O3/c1-2-24-21(15-11-17-6-4-3-5-7-17)16-20(23)14-10-18-8-12-19(22)13-9-18/h3-9,11-13,15,20-23H,2,10,14,16H2,1H3/b15-11+/t20-,21+/m0/s1 4-[(E,3S,5S)-5-ethoxy-3-hydroxy-7-phenylhept-6-enyl]phenol 326.19 10544128 CHEMBL450439 BXGC0017229 (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one C14H20O2 XNORMQKITMTNGH-DRCTWCGVSA-N CC(=O)C1=C[C@]2(C)[C@@H](C)CCC[C@@H]2CC1=O InChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3/t9-,11+,14+/m0/s1 (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one 220.15 10846585 BXGC0017230 n.a C11H20 GLVKGYRREXOCIB-VHSXEESVSA-N C[C@@H]1CC[C@@H](C=C1)C(C)(C)C InChI=1S/C11H20/c1-9-5-7-10(8-6-9)11(2,3)4/h5,7,9-10H,6,8H2,1-4H3/t9-,10+/m0/s1 152.16 BXGC0017231 n.a C20H28O4 QMKCRYHPZVAORM-NXPWRIFJSA-N C/C/1=C\CC[C@@](C)(O)/C=C/C[C@]2([C@H](C[C@H]3[C@H](C1)OC(=O)C3=C)O2)C InChI=1S/C20H28O4/c1-13-7-5-8-19(3,22)9-6-10-20(4)17(24-20)12-15-14(2)18(21)23-16(15)11-13/h6-7,9,15-17,22H,2,5,8,10-12H2,1,3-4H3/b9-6+,13-7+/t15-,16+,17+,19-,20+/m1/s1 332.2 BXGC0017232 Dipyrithione C10H8N2O2S2 ZHDBTKPXEJDTTQ-UHFFFAOYSA-N O=n1ccccc1SSc1ccccn1=O InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium 252 3109 DB11327 CHEMBL549473 BXGC0017233 n.a C20H26O4 WXXUTDJJIXJPLZ-DHGOMEPGSA-N C/C=C(\C(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)/C InChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-15(21)8-7-13(4)20(14,18)5/h6,10,13-14,18H,7-9H2,1-5H3/b11-6-/t13-,14-,18+,20+/m0/s1 330.18 BXGC0017234 n.a C15H22O2 WBGVSMJTALQZER-OPQQBVKSSA-N OC[C@H](C1=CC2=C(C)C(=O)C[C@@H]2[C@H](CC1)C)C InChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3/t9-,10+,13+/m0/s1 234.16 BXGC0017235 4-Ethyl-5-methylnonane C12H26 HKUUNAOHRKAJIY-UHFFFAOYSA-N CCCCC(C(CCC)CC)C InChI=1S/C12H26/c1-5-8-10-11(4)12(7-3)9-6-2/h11-12H,5-10H2,1-4H3 4-ethyl-5-methylnonane 170.2 519249 BXGC0017236 n.a C22H22O4 AWSCUBRGCVADLN-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)c(c(c1)O)Cc1ccc(cc1)O InChI=1S/C22H22O4/c1-26-19-13-17(9-8-16-4-2-3-5-21(16)24)20(22(25)14-19)12-15-6-10-18(23)11-7-15/h2-7,10-11,13-14,23-25H,8-9,12H2,1H3 350.15 BXGC0017237 3-Hydroxy-4-Oxopyran-2,6-Dicarboxylic Acid C7H4O7 ZEGRKMXCOCRTCS-UHFFFAOYSA-N OC(=O)c1cc(=O)c(c(o1)C(=O)O)O InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13) 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid 200 10347 CHEMBL109516 BXGC0017238 (20S)-Dammarane-24(25)-Ene-3Beta,20,21-Tetrol C30H52O3 ARYNZYKWUXIZOG-AYHBXSNGSA-N OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(CCC=C(C)C)O InChI=1S/C30H52O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-25,31-33H,8,10-19H2,1-7H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m1/s1 (2S)-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-ene-1,2-diol 460.39 60201377 50423991 CHEMBL2313414 BXGC0017239 3beta-(2-O-beta-D-Glucopyranosyl-beta-D-galactopyranosyloxy)-23-hydroxyoleana-12-ene-28-oic acid beta-D-glucopyranosyl ester C48H78O19 GOIICROVOYDKKG-MVDMGQQISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,23-41,49-60H,8-2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2 958.51 10533908 CHEMBL415281 BXGC0017240 Macrocalyxin C C20H28O5 STHPHTFJMBGODJ-CQUQCLBPSA-N O=C[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C20H28O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1 348.19 14563770 CHEMBL463149 BXGC0017241 pseudocoptisine C19H14NO4 IDEMWTMCJLNBDH-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)c2cc3cc4OCOc4cc3c[n+]2CC1 InChI=1S/C19H14NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h3-8H,1-2,9-10H2/q+1 320.09 15520811 50030259 CHEMBL3343659 BXGC0017242 6'''-Feruloylspinosin C38H40O18 WZAXZHIVHPRTIU-IHIXZLSHSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,2 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.22 21597353 BXGC0017243 Lupulone E C25H36O5 AVOJMEPPTDIWFH-UHFFFAOYSA-N CC(=CCC1=C2OC(CC2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C(O)(C)C)C InChI=1S/C25H36O5/c1-14(2)9-10-17-21(27)19(20(26)16(5)6)22(28)25(12-11-15(3)4)13-18(24(7,8)29)30-23(17)25/h9,11,16,18,27,29H,10,12-13H2,1-8H3 6-hydroxy-2-(2-hydroxypropan-2-yl)-3a,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one 416.26 11774378 CHEMBL481841 BXGC0017244 13798-16-8 C24H26N2O16S OZXPZOHWSFDUDY-RYGANQNKSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COS(=O)(=O)O)Oc1cc2C[C@H]([N+](=CC=C3C[C@@H](NC(=C3)C(=O)O)C(=O)O)c2cc1[O-])C(=O)O InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24 [(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate 630.1 441640 BXGC0017245 Rubschisantherin C25H30O8 GRHNKVUUWRVFMM-LFCMPWLRSA-N COc1cc2[C@H](OC(=O)C)C(C)C(C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3/t12?,13?,21-/m1/s1 458.19 5321020 BXGC0017246 Myricitrin C21H20O12 DCYOADKBABEMIQ-FHAIKQJESA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21+/m1/s1 5,7-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 464.1 40491193 CHEMBL454576 BXGC0017247 n.a C25H30O9 OHOKZEXDBOSOBF-GNVVBUIOSA-N COC1=C(OC)[C@@]23C(=CC1=O)[C@H](OC(=O)C)[C@H]([C@H]([C@@H](O2)c1c3c(OC)c(c(c1)OC)OC)C)C InChI=1S/C25H30O9/c1-11-12(2)20(33-13(3)26)15-10-16(27)21(29-5)24(32-8)25(15)18-14(19(11)34-25)9-17(28-4)22(30-6)23(18)31-7/h9-12,19-20H,1-8H3/t11-,12+,19-,20-,25+/m1/s1 474.19 BXGC0017248 Evodiamine C19H17N3O TXDUTHBFYKGSAH-GOSISDBHSA-N O=C1c2ccccc2N([C@@H]2N1CCc1c2[nH]c2c1cccc2)C InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m1/s1 303.14 6971167 50366821 CHEMBL486598 BXGC0017249 n.a C15H12O6 SBHXYTNGIZCORC-CYBMUJFWSA-M [O-]c1cc2O[C@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/p-1/t13-/m1/s1 (2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-2,3-dihydrochromen-5-olate 287.06 BXGC0017250 n.a C17H20O5 ZUVGPNXZXSQDBI-PFFSRIRZSA-N CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@](C=C2)(C)O)C InChI=1S/C17H20O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,12-15,20H,2,7H2,1,3-4H3/t12-,13+,14-,15-,17-/m0/s1 304.13 BXGC0017251 n.a C21H22O7 LGBAIPUTDBEARD-VQTJNVASSA-N COc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C21H22O7/c1-10(2)4-6-12-14(23)9-15(24)17-18(25)19(26)20(28-21(12)17)11-5-7-13(22)16(8-11)27-3/h4-5,7-9,19-20,22-24,26H,6H2,1-3H3/t19-,20+/m0/s1 386.14 BXGC0017252 n.a C17H24O3 DYYNYVZOIFWCKN-HNNXBMFYSA-N OC(=O)[C@@H](C(O)(C)C)c1ccc(cc1)C1CCCCC1 InChI=1S/C17H24O3/c1-17(2,20)15(16(18)19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12,15,20H,3-7H2,1-2H3,(H,18,19)/t15-/m0/s1 276.17 BXGC0017253 anagyrine C15H20N2O FQEQMASDZFXSJI-YNEHKIRRSA-N O=c1cccc2n1C[C@H]1C[C@H]2CN2[C@@H]1CCCC2 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1 244.16 442938 CHEMBL2373362 BXGC0017254 beta-citronellene C10H18 FUDNBFMOXDUIIE-JTQLQIEISA-N C=C[C@@H](CCC=C(C)C)C InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m0/s1 (3R)-3,7-dimethylocta-1,6-diene 138.14 10997105 BXGC0017255 hinesol C15H26O ICWHTQRTTHCUHW-GZBFAFLISA-N C[C@H]1CCC=C([C@@]21CC[C@H](C2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m0/s1 2-[(3R,5S,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol 222.2 10878761 CHEMBL505813 BXGC0017256 sarsasapogenin C27H44O3 GMBQZIIUCVWOCD-NRBCCYJRSA-N CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3[C@]([C@H]1CC2)(C)CCC(C3)O)C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17-,18?,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 416.33 3035446 BXGC0017257 alpha-santaldiol C15H24O2 BPKXTDIRERUUAY-UHFFFAOYSA-N OCC(=CCCC1(C)C2CC3C1(C)C3C2)CO InChI=1S/C15H24O2/c1-14(5-3-4-10(8-16)9-17)11-6-12-13(7-11)15(12,14)2/h4,11-13,16-17H,3,5-9H2,1-2H3 2-[3-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)propylidene]propane-1,3-diol 236.18 44583958 CHEMBL459111 BXGC0017258 n.a C14H18O3 QQPCNRKHGFIVLH-RNCFNFMXSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@@H]([C@@H]2O)C InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13+/m1/s1 (2R,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one 234.13 46850077 CHEMBL3526266 BXGC0017259 n.a C34H30O15 MSKVJEAKVWAQTA-UPHZGLEOSA-N O=C(O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(c(c2)O)O)(C[C@H]([C@H]1O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/t27-,28-,32-,34+/m1/s1 678.16 BXGC0017260 isoforsythiaside C29H36O15 GKRBWXABVALDGQ-GCELSKRESA-N O=C(O[C@@H]1[C@@H](O)[C@H](OCCc2ccc(c(c2)O)O)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)28(42-13)41-12-20-23(36)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)26(39)29(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1 [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 23958169 BXGC0017261 n.a C42H64O20 WNQJURZKPAAZPV-CRWUUHLZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)OCC[C@@H](CCC[C@@H](COC(=O)C2=CO[C@H]([C@H]3[C@@H]2C[C@@H](C3=C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H64O20/c1-17(8-9-55-37(53)23-15-57-39(29-19(3)25(45)10-21(23)29)61-41-35(51)33(49)31(47)27(12-43)59-41)6-5-7-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)11-22(24)30)62-42-36(52)34(50)32(48)28(13-44)60-42/h15-19,21-22,25-36,39-52H,4-14H2,1-3H3/t 888.4 BXGC0017262 n.a C28H42O5 KVDRBIDXUWTEJH-NYCRRLSRSA-N OCC[C@H](CC[C@@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@@H]([C@@]2([C@@H]1CCC=C2CO)C)O)C InChI=1S/C28H42O5/c1-20(13-15-29)12-14-27(2)23(19-33-26(32)16-21-8-5-4-6-9-21)17-25(31)28(3)22(18-30)10-7-11-24(27)28/h4-6,8-10,20,23-25,29-31H,7,11-19H2,1-3H3/t20-,23-,24+,25-,27-,28-/m0/s1 458.3 BXGC0017263 5,7,3',4'-Tetrahydroxyflavone-3-yl 2-O-(3,5-dimethoxy-4-hydroxy-trans-cinnamoyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C38H40O20 KGVQMZGXHDHMNS-VXSNNXCASA-N COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)cc(c1O)OC InChI=1S/C38H40O20/c1-14-27(44)31(48)33(50)37(54-14)53-13-24-29(46)32(49)36(57-25(43)7-4-15-8-22(51-2)28(45)23(9-15)52-3)38(56-24)58-35-30(47)26-20(42)11-17(39)12-21(26)55-34(35)16-5-6-18(40)19(41)10-16/h4-12,14,24,27,29,31-33,36-42,44-46,48-50H,13H2,1-3H [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 816.21 101781230 BXGC0017264 (R)-Dimethyl 2-hydroxysuccinate C6H10O5 YSEKNCXYRGKTBJ-SCSAIBSYSA-N COC(=O)C[C@H](C(=O)OC)O InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m1/s1 dimethyl (2R)-2-hydroxybutanedioate 162.05 11062697 BXGC0017265 Geranyl butyrate C14H24O2 ZSBOMYJPSRFZAL-JLHYYAGUSA-N CCCC(=O)OC/C=C(/CCC=C(C)C)\C InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+ [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate 224.18 5355856 CHEMBL3187344 BXGC0017266 Tenuiphenone A C26H32O13 YHDYMCMUHNAXIK-QLPIJONESA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)OC)C(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C26H32O13/c1-11-18(29)21(32)23(34)25(36-11)39-24-22(33)20(31)16(10-27)38-26(24)37-13-8-14(28)17(15(9-13)35-2)19(30)12-6-4-3-5-7-12/h3-9,11,16,18,20-29,31-34H,10H2,1-2H3/t11-,16+,18-,20+,21+,22-,23+,24+,25-,26+/m0/s1 [4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-methoxyphenyl]-phenylmethanone 552.18 101746681 BXGC0017267 4-Ethoxybenzyl alcohol C9H12O2 UKFLLQIRBABMKF-UHFFFAOYSA-N CCOc1ccc(cc1)CO InChI=1S/C9H12O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3 (4-ethoxyphenyl)methanol 152.08 80345 CHEMBL1650240 BXGC0017268 4,11(13)-Eudesmadien-12-ol C15H24O ITRHZWKEZJYJQO-UHFFFAOYSA-N OCC(=C)C1CCC2(C(=C(C)CCC2)C1)C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13,16H,2,4-10H2,1,3H3 2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-en-1-ol 220.18 579791 BXGC0017269 Mansonone E C15H14O3 SYWTYRLIJCHSLJ-UHFFFAOYSA-N CC1COC2=C(C)C(=O)C(=O)c3c2c1ccc3C InChI=1S/C15H14O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-5,8H,6H2,1-3H3 242.09 94303 CHEMBL362672 BXGC0017270 n.a C28H44O2 KWNYTPSKDBPUHA-KBCVDXQTSA-N CC([C@@H](CC[C@H]([C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)C)C)C InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)28(30)16-13-25-23-10-9-21-17-22(29)11-14-26(21,5)24(23)12-15-27(25,28)6/h9-10,17-20,23-25,30H,7-8,11-16H2,1-6H3/t19-,20-,23-,24+,25+,26+,27+,28-/m1/s1 412.33 BXGC0017271 gylongiposide I C46H76O16 GCXPWGOMZLYWLE-PGSPPWFOSA-N OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C=O)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)(CCC=C(C)C)O InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-40-36(55)34(53)32(51)24(3)59-40)37(28(50)20-58-41)61-39-35(54)33(52)27(49)19-57-39/h9,21,24-41,48-56H,8,10-20,22H2,1-7H3 (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9 884.51 101358353 BXGC0017272 (3S,4R)-3,7,2',3'-tetrahydroxy-3,4-dihydro-9H-indeno(6,5-c)chromene C16H14O5 FVCUEIINJQUMPM-GDBMZVCRSA-N Oc1ccc2c(c1)OC[C@]1([C@@H]2c2ccc(c(c2C1)O)O)O InChI=1S/C16H14O5/c17-8-1-2-10-13(5-8)21-7-16(20)6-11-9(14(10)16)3-4-12(18)15(11)19/h1-5,14,17-20H,6-7H2/t14-,16-/m1/s1 (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,8,9-tetrol 286.08 71450718 CHEMBL2207719 BXGC0017273 Launobine C18H17NO4 JIFBCUOVFPCZEW-NSHDSACASA-N COc1ccc2c(c1O)c1c3[C@H](C2)NCCc3cc2c1OCO2 InChI=1S/C18H17NO4/c1-21-12-3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17(12)20/h2-3,7,11,19-20H,4-6,8H2,1H3/t11-/m0/s1 311.12 177134 CHEMBL516862 BXGC0017274 10Alpha-Hydroxy-3-Oxo-1,7Alphah,6Betah-Guaia-4,11-Dien-6,12-Olide C15H18O4 FAESSFVRXUTLPW-FMRSBHEDSA-N CC1=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]([C@@H]2CC1=O)(C)O InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,13,18H,1,4-6H2,2-3H3/t9-,10+,13-,15+/m0/s1 (3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione 262.12 11076242 CHEMBL463602 BXGC0017275 J3.499.066B C28H46O2 HGGDUZQCHPXQPL-HKCJOCERSA-N O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,16-20,22-26,29-30H,9-15H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28+/m0/s1 414.35 14162393 BXGC0017276 euparone C12H10O4 FOXRXAILTBHLQA-UHFFFAOYSA-N CC(=O)c1oc2c(c1)cc(c(c2)O)C(=O)C InChI=1S/C12H10O4/c1-6(13)9-3-8-4-11(7(2)14)16-12(8)5-10(9)15/h3-5,15H,1-2H3 1-(5-acetyl-6-hydroxy-1-benzofuran-2-yl)ethanone 218.06 104654 BXGC0017277 Aurin C19H14O3 FYEHYMARPSSOBO-UHFFFAOYSA-N O=C1C=CC(=C(c2ccc(cc2)O)c2ccc(cc2)O)C=C1 InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one 290.09 5100 50427512 CHEMBL210868 BXGC0017278 n.a C16H13O7 OTUMVRKRVMAOJQ-UHFFFAOYSA-N COc1cc(ccc1O)C1=C(O)C(=O)C2=C(C=C(C[C]2O1)O)O InChI=1S/C16H13O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-5,17-19,21H,6H2,1H3 318.07 BXGC0017279 dibromopropanone C3H4Br2O ZABBFAHZPHMIJC-UHFFFAOYSA-N BrC(C(=O)C)Br InChI=1S/C3H4Br2O/c1-2(6)3(4)5/h3H,1H3 1,1-dibromopropan-2-one 213.86 540118 BXGC0017280 Nardoguaianone B C15H22O4 BDBRZURCDWHOCK-FHOOGIDHSA-N C[C@@H]1CC(=O)C2=C1[C@@H](O)[C@]1(CC[C@]2(C)OO1)C(C)C InChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13-,14+,15+/m1/s1 266.15 10264902 BXGC0017281 Elemol C15H26O GFJIQNADMLPFOW-GUTXKFCHSA-N C=C[C@@]1(C)CC[C@@H](C[C@@H]1C(=C)C)C(O)(C)C InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m0/s1 2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol 222.2 11064030 BXGC0017282 kaempferol 3-O-sophoroside C27H30O16 LKZDFKLGDGSGEO-UJECXLDQSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 610.15 5282155 CHEMBL2032411 BXGC0017283 n.a C26H24O17 FPHXCVVBXYRODS-GJIINYIWSA-N OC[C@@H]1O[C@@H](OC(=O)c2ccc(c(c2O)O)O)[C@@H]([C@@H]([C@@H]1O)OC(=O)[C@@H]1CC(=O)[C@@H]2[C@H]1c1c(C(=O)O2)cc(c(c1O)O)O)O InChI=1S/C26H24O17/c27-5-12-18(34)22(20(36)26(40-12)43-23(37)6-1-2-9(28)16(32)15(6)31)42-25(39)8-4-11(30)21-14(8)13-7(24(38)41-21)3-10(29)17(33)19(13)35/h1-3,8,12,14,18,20-22,26-29,31-36H,4-5H2/t8-,12+,14-,18-,20-,21-,22-,26+/m1/s1 608.1 BXGC0017284 Wilfordconine C39H45NO19 WNZBIKRVDTUMHY-XZORSWNASA-N CC(=O)OCC12C(OC(=O)C)C(OC(=O)c3cocc3)C3C(C42OC3(C)COC(=O)c2c(C(C(C(=O)OC(C(C1OC(=O)C)O)[C@]4(C)O)(C)O)C)ccnc2)OC(=O)C InChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)53-15-35(6)25-27(57-32(46)22-10-12-51-14-22)31(56-21(5)44)38(16-52-18(2)41)30(55-20(4)43)26(45)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)54-19(3)42/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25?, 831.26 5315303 BXGC0017285 n.a C42H72O13 LMKJIPNIZNZWPP-QGWPOZGCSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,55-37-33(50)31(48)34(25(19-43)53-37)54-36-32(49)30(47)29(46)21(3)52-36)22-12-15-41(8)28(22)23(44)17-27-39(6)18-24(45)35(51)38(4,5)26(39)13-16-40(27,41)7/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24+,25+,26-,27 784.5 BXGC0017286 3'''-O-Methylcrenatoside C30H36O15 UJSFZPXZSSCWGS-RBVUEPIFSA-N OC[C@H]1O[C@H]2OCC(O[C@@H]2[C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H36O15/c1-13-23(36)24(37)25(38)29(41-13)45-27-26(44-22(35)8-4-14-3-6-17(33)19(9-14)39-2)20(11-31)43-30-28(27)42-21(12-40-30)15-5-7-16(32)18(34)10-15/h3-10,13,20-21,23-34,36-38H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27-,28+,29-,30+/m [(4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 636.21 102333427 BXGC0017287 Clausenawalline D C14H13NO3 KGJAJEPCUUXSFQ-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(c(c1)OC)O InChI=1S/C14H13NO3/c1-17-8-3-4-9-10-6-13(16)14(18-2)7-12(10)15-11(9)5-8/h3-7,15-16H,1-2H3 243.09 57409125 CHEMBL2036996 BXGC0017288 n.a C38H54O13 OZPXMHGGCYJQAI-RHQNKWASSA-N OC[C@H]1O[C@@H](OC(=O)CCCCCCOC(=O)[C@@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]42O[C@@H]4C[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H54O13/c1-35-13-10-21(33(45)47-16-6-4-3-5-7-29(41)50-34-32(44)31(43)30(42)26(19-39)49-34)18-37(35,46)15-12-24-23(35)11-14-36(2)25(17-27-38(24,36)51-27)22-8-9-28(40)48-20-22/h8-9,20-21,23-27,30-32,34,39,42-44,46H,3-7,10-19H2,1-2H3/t21-,23+,24-, 718.36 BXGC0017289 Bupleuonol C18H22O2 ZFOBEJMRESDBPQ-XHWFXLNJSA-N CCCC(=O)CC/C=C/C=C/C#CC#CC/C=C\CO InChI=1S/C18H22O2/c1-2-15-18(20)16-13-11-9-7-5-3-4-6-8-10-12-14-17-19/h5,7,9,11-12,14,19H,2,10,13,15-17H2,1H3/b7-5+,11-9+,14-12- (7E,9E,16Z)-18-hydroxyoctadeca-7,9,16-trien-11,13-diyn-4-one 270.16 5315548 BXGC0017290 n.a C3H2Br3ClO XKPSFUWXVLJUDU-GSVOUGTGSA-N Cl[C@H](C(=O)C(Br)Br)Br InChI=1S/C3H2Br3ClO/c4-2(5)1(8)3(6)7/h2-3H/t3-/m1/s1 325.73 BXGC0017291 18-hydroxyoleic acid C18H34O3 LQUHZVLTTWMBTO-UPHRSURJSA-N OCCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/b2-1- (Z)-18-hydroxyoctadec-9-enoic acid 298.25 5312773 BXGC0017292 (1'r,2'r)-4-O-Methylguaiacyl Glycerol C11H16O5 NHELEQGRSPWRNT-LDYMZIIASA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)OC)O)O InChI=1S/C11H16O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,11-14H,6H2,1-2H3/t8-,11-/m1/s1 (1R,2R)-1-(3,4-dimethoxyphenyl)propane-1,2,3-triol 228.1 11042473 50379796 CHEMBL2011543 BXGC0017293 Oblonganoside F C41H64O13 KZGZUWRLLUWUNP-MQMWEIQBSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C)[C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,22-34,42-48,50H,1,9-19H2,2-7H3/t22-,23-,24+,25-,26+,27+,28 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene- 764.43 16216646 BXGC0017294 Samin C13H14O5 DRUQKRWRXOUEGS-ZKVOIBSNSA-N OC1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13?/m0/s1 (3S,3aR,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol 250.08 11807061 BXGC0017295 (S)-3-Hydroxy-gamma-butyrolactone C4H6O3 FUDDLSHBRSNCBV-VKHMYHEASA-N O[C@H]1CC(=O)OC1 InChI=1S/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2/t3-/m0/s1 (4S)-4-hydroxyoxolan-2-one 102.03 7269389 BXGC0017296 Acuminatin C19H26O8 WICDLKOHDNRYPM-BTNZBONYSA-N CC(=O)OCC12CC(OC(=O)C)C(=CC1O[C@H]1[C@@]3([C@]2(C)[C@H](O)C1O)CO3)C InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,6-12(9)26-11(3)21)17(4)15(23)14(22)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12?,13?,14?,15-,16-,17-,18?,19-/m1/s1 382.16 54608843 BXGC0017297 n.a C15H24 KDDAGEWDPAMROQ-NBUWXKEQSA-N C[C@@H]1CC=C2[C@H]1[C@H]1[C@H](C1(C)C)CC[C@H]2C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3/t9-,10-,12-,13+,14-/m1/s1 204.19 BXGC0017298 8-Isopropenyl-1,5-dimethyl-1,5-cyclodecadiene # C15H24 XMRKUJJDDKYUHV-IVYGQPJVSA-N C/C/1=C\CC/C(=C\C[C@H](CC1)C(=C)C)/C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9-/t15-/m0/s1 (1E,5Z,8S)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene 204.19 20839485 BXGC0017299 Wilfortrine C41H47NO20 BGZMJSHSQVGXTE-MIFXYLFUSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccco3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O InChI=1S/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-35(49)26-12-10-16-53-26)61-36(50)37(6,51)14-13-25-24(11-9-15-42-25)34(48)55-17-38(27,7)62-41/h9-12,15-16,27-33,51-52H,13-14,17-18H2, 873.27 44583780 CHEMBL524713 BXGC0017300 n.a C15H26O YHYHTHCGKWIVMS-CUZKYEQNSA-N C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)O)C InChI=1S/C15H26O/c1-10-5-7-14(4)13(2,3)11-6-8-15(14,16)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1 222.2 BXGC0017301 n.a C42H72O13 AGBCLJAHARWNLA-LVJGBEOWSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@]4([C@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27 784.5 BXGC0017302 4alpha,14alpha-dimethyl-24-methylene-cholest-9(11)-en-3beta-ol C30H50O FPGXQODNUNHTTC-OTTZFBRQSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19,21-24,26-27,31H,3,9-13,15-18H2,1-2,4-8H3/t21-,22+,23-,24+,26-,27+,28+,29-,30+/m1/s1 (3S,4S,5S,8S,10S,13R,14S,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 426.39 5283648 BXGC0017303 n.a C30H42O4 FHMHZILQWWQUCO-ZHOVTUGESA-N O=C1C=C[C@]23[C@H](C(O1)(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H]([C@H]1CC=C(C(=O)O1)C)C)C InChI=1S/C30H42O4/c1-18-7-8-21(33-25(18)32)19(2)20-11-13-28(6)23-10-9-22-26(3,4)34-24(31)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,12,14,19-23H,8-11,13,15-17H2,1-6H3/t19-,20+,21+,22-,23-,27+,28-,29+,30-/m0/s1 466.31 BXGC0017304 n.a C26H24O12 FMUIDSFQRPFABV-YRHADEBDSA-O OC[C@H]1O[C@@H](OC2=C(Oc3c4c2cc([o+]c4cc(c3)O)C(=O)C)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H24O12/c1-10(28)15-8-13-20-17(35-15)6-12(29)7-18(20)36-24(11-3-4-14(30)16(5-11)34-2)25(13)38-26-23(33)22(32)21(31)19(9-27)37-26/h3-8,19,21-23,26-27,31-33H,9H2,1-2H3,(H-,29,30)/p+1/t19-,21-,22+,23-,26+/m1/s1 530.14 BXGC0017305 Myricanene A C21H24O4 DERKWAJDBPHDET-ARJAWSKDSA-N COc1c(O)c2CCC/C=C\CCc3cc(c(c1OC)c2)c(O)cc3 InChI=1S/C21H24O4/c1-24-20-17-13-15(19(23)21(20)25-2)9-7-5-3-4-6-8-14-10-11-18(22)16(17)12-14/h3-4,10-13,22-23H,5-9H2,1-2H3/b4-3- 340.17 102304203 BXGC0017306 Astragaloside VI C47H78O19 FLPVEPQEIRRVKG-SXCMWBRFSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C4)[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O19/c1-41(2)26(64-40-35(28(52)21(51)18-60-40)65-39-34(58)32(56)30(54)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(66-45)42(3,4)59)20(50)15-44(43,6)25(46)14-22(37(41)47)61-38-33(57)31(55)29(53)23(16-48)62-38/h20-40,48-59H,8-19H 946.51 71448940 BXGC0017307 n.a C27H43NO VRBNGKPRTHBEIQ-KKZJBSMNSA-N C[C@H]1CCC(=NC1)[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18-,20-,21+,22+,23+,24+,26-,27+/m0/s1 397.33 BXGC0017308 ziziphin C51H80O18 SPFBVQWRJFUDBB-FYBFSNJASA-N CC(=C[C@@H]1O[C@@]23OC[C@@]4(C2)[C@@H]([C@H]3[C@@](C1)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)CC[C@H]1[C@@]4(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25, 980.53 441957 BXGC0017309 Protogracillin (I) C51H82O23 OPOXPMURKHPEQH-NSSYLOBGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3C(C)C3(O4)CC[C@H](C(O3)O[C@@H]3O[C@H](CO)C([C@@H](C3O)O)O)C)C)C2)C)C([C@H](C1O)O[C@@H]1O[C@H](CO)C([C@@H](C1O)O)O)O[C@@H]1OC(C)[C@@H](C(C1O)O)O InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-41(64)38(61)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-39(62)36(59)32(55)21(3)65-45)42(35(58)30(18-54)69-48)70-46-40(63)37(60)33(56)28(16-5 1062.52 5320739 BXGC0017310 7-O-acetylformononetin C18H14O5 GGGJVAAAUYBGSQ-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)C InChI=1S/C18H14O5/c1-11(19)23-14-7-8-15-17(9-14)22-10-16(18(15)20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3 [3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate 310.08 908827 CHEMBL463063 BXGC0017311 n.a C19H34O9 SGUOENJPMRQEMJ-MHHOZIMSSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@@]([C@@](C2)(C)O)(O)/C=C/[C@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1 (2R,3R,4S,5S,6R)-2-[(1R,3S,4S)-3,4-dihydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 406.22 53494102 BXGC0017312 Cudraphenone C C23H24O6 NHYPUSZEORKJCF-UHFFFAOYSA-N CC(=CCc1c(O)cc(cc1C(=O)c1c(O)cc(c2c1OC(C)(C)C=C2)O)O)C InChI=1S/C23H24O6/c1-12(2)5-6-14-16(9-13(24)10-17(14)25)21(28)20-19(27)11-18(26)15-7-8-23(3,4)29-22(15)20/h5,7-11,24-27H,6H2,1-4H3 (5,7-dihydroxy-2,2-dimethylchromen-8-yl)-[3,5-dihydroxy-2-(3-methylbut-2-enyl)phenyl]methanone 396.16 509242 BXGC0017313 (2R)-1-(Propan-2-Ylamino)-3-(2-Prop-2-Enylphenoxy)Propan-2-Ol C15H23NO2 PAZJSJFMUHDSTF-CQSZACIVSA-N C=CCc1ccccc1OC[C@@H](CNC(C)C)O InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m1/s1 (2R)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol 249.17 203685 CHEMBL1395661 BXGC0017314 n.a C21H38O6 YVYUFXNUBVUJMU-RUOXRILLSA-N C[C@H]1O[C@@H](OC([C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@@H]([C@H]3C)O)(C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H38O6/c1-11-6-7-15(22)12(2)21(11)9-8-14(10-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h11-19,22-25H,6-10H2,1-5H3/t11-,12+,13+,14+,15-,16-,17-,18+,19-,21-/m0/s1 386.27 BXGC0017315 Panaxytriol C17H26O3 RDIMTXDFGHNINN-GVDBMIGSSA-N CCCCCCC[C@H]([C@@H](CC#CC#C[C@H](C=C)O)O)O InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17+/m0/s1 (3S,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triol 278.19 10707741 BXGC0017316 ponicidin C20H26O6 WHRDRHNMTIXZNY-IGVYONMTSA-N C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)C2OC1[C@@]23[C@@H](O)CCC([C@H]2[C@@H](C4(O)O1)O)(C)C InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15?,16?,18-,19-,20?/m0/s1 362.17 102004768 BXGC0017317 ursan-12-ene C30H50 DGXIUFDVYPIXCI-XRBCGWODSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C InChI=1S/C30H50/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h10,20-21,23-25H,9,11-19H2,1-8H3/t20-,21+,23+,24-,25+,27-,28+,29-,30-/m1/s1 (1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene 410.39 12302949 BXGC0017318 n.a C57H86O19 NWIQAVQUXHUXEE-MXWVNINQSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@H](C2)CC[C@@]2([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]2(O)CC[C@@]3(O)C(=O)C)C)O)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C57H86O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-5 [(3S,5S,8S,9R,10S,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methy 1074.58 101841597 BXGC0017319 Tomentosanol D C20H20O6 BCWBBALYWWRPII-IBYPIGCZSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(CC(C(=C)C)O)c(cc2O)O InChI=1S/C20H20O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8,14,18,21-24H,1,7,9H2,2H3/t14?,18-/m0/s1 (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 356.13 42607933 BXGC0017320 Canaline C4H10N2O3 FQPGMQABJNQLLF-VKHMYHEASA-N N[C@H](C(=O)O)CCON InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 (2S)-2-amino-4-aminooxybutanoic acid 134.07 441443 DB02821 CAN CHEMBL1231652 BXGC0017321 Akeboside Sth C59H96O25 NVSLBOBPSCMMSO-CFLISWOTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CCC3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@H](C)[C@H]([C@@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[ InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5 1204.62 10843971 BXGC0017322 n.a C20H28O6 YOQIGAVHLYFIAF-HVYUIJJMSA-N C/C=C(/C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O)\C InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6+/t12-,13+,14-,16+,19+,20-/m0/s1 364.19 BXGC0017323 ellipticine C17H14N2 CTSPAMFJBXKSOY-UHFFFAOYSA-O Cc1c2=C[NH+]=CC=c2c(c2c1c1ccccc1[nH]2)C InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3/p+1 5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium 247.12 5288156 BXGC0017324 n.a C42H53NO16 STUJMJDONFVTGM-NKKPIGFJSA-N COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@@]1(O)CC)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)N(C)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1CCC(=O)[C@H](O1)C)O)C(=O)c1c(C3=O)c(O)ccc1O InChI=1S/C42H53NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22,26-30,35,39-40,45-47,49,52H 827.34 BXGC0017325 1,3,6-Heptatriene, 5-methyl- C8H12 NDRUXLROLQGDNL-VOTSOKGWSA-N C=C/C=C/C(C=C)C InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-8H,1-2H2,3H3/b7-6+ (3E)-5-methylhepta-1,3,6-triene 108.09 5367027 BXGC0017326 cholesterol C27H46O HVYWMOMLDIMFJA-FNOPAARDSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 386.35 11025495 CHEMBL1867358 BXGC0017327 crotonosine C17H17NO3 BYJAWHGHAOZTGW-GFCCVEGCSA-N COc1c(O)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3NCC2 InChI=1S/C17H17NO3/c1-21-16-13(20)8-10-4-7-18-12-9-17(15(16)14(10)12)5-2-11(19)3-6-17/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/t12-/m1/s1 283.12 12304151 BXGC0017328 Pseudotropine C8H15NO CYHOMWAPJJPNMW-DHBOJHSNSA-O OC1C[C@@H]2CC[C@H](C1)[NH+]2C InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8? (1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol 142.12 11859618 BXGC0017329 Rehmannioside A C21H32O15 DTNSOISBYQKHCS-PHLAQERCSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@@H]4[C@H]3[C@@]3(CO)O[C@H]3[C@H]4O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H32O15/c22-3-7-11(25)13(27)15(29)19(33-7)32-4-8-12(26)14(28)16(30)20(34-8)35-18-9-6(1-2-31-18)10(24)17-21(9,5-23)36-17/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17+,18+,19-,20+,21-/m1/s1 (2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 524.17 101787412 BXGC0017330 n.a C15H24O2 QCVXGVVLXAANDD-YDHLFZDLSA-N CC(=CCCC(=C)[C@@H]1CC(=O)[C@H](C[C@@H]1O)C)C InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,12-13,15,17H,3,5,7-9H2,1-2,4H3/t12-,13-,15-/m0/s1 236.18 BXGC0017331 WILFORIDINE C36H45NO18 YISOUQSWAUFAAP-UPIZLWHOSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](O)[C@H]3[C@]([C@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,25-,26-,2 779.26 101335371 BXGC0017332 n.a C42H64O16 SLWCVFLNZDOMEZ-FXGNSRPQSA-N OC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@@]1([C@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2C[C@](CC1)(C)C(=O)O)C)C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51 824.42 BXGC0017333 n.a C32H34N2O8 XLBWPRYBCXIRIT-DANJKSSVSA-N COc1cc(ccc1OC)[C@@H]1[C@H]([C@H]([C@@H]1C(=O)N1CCC=CC1=O)c1ccc(c(c1)OC)OC)C(=O)N1CCC=CC1=O InChI=1S/C32H34N2O8/c1-39-21-13-11-19(17-23(21)41-3)27-29(31(37)33-15-7-5-9-25(33)35)28(20-12-14-22(40-2)24(18-20)42-4)30(27)32(38)34-16-8-6-10-26(34)36/h5-6,9-14,17-18,27-30H,7-8,15-16H2,1-4H3/t27-,28-,29-,30- 574.23 BXGC0017334 n.a C21H22NO4 BCXFHRCRPYFBNA-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN1[C]2C(=c2c(=C1)c(OC)c(cc2)O)C InChI=1S/C21H22NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-11,23H,7-8H2,1-4H3 353.16 BXGC0017335 n.a C10H16O LHXDLQBQYFFVNW-PVSHWOEXSA-N O=C1C2(C)CC[C@@H](C1(C)C)C2 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10?/m1/s1 (1R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one 152.12 16213045 BXGC0017336 prostaglandin B1 C20H32O4 VJLFMTYQUQTBEA-OUKQBFOZSA-N CCCCCC(/C=C/C1CC(=O)C=C1CCCCCCC(=O)O)O InChI=1S/C20H32O4/c1-2-3-6-10-18(21)13-12-17-15-19(22)14-16(17)9-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b13-12+ 7-[5-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopenten-1-yl]heptanoic acid 336.23 5991461 BXGC0017337 Monomethyl-cis-hinokiresinol C18H18O2 MTYGOTBQCBXZQD-DAXSKMNVSA-N C=CC(c1ccc(cc1)O)/C=C\c1ccc(cc1)OC InChI=1S/C18H18O2/c1-3-15(16-8-10-17(19)11-9-16)7-4-14-5-12-18(20-2)13-6-14/h3-13,15,19H,1H2,2H3/b7-4- 4-[(1Z)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol 266.13 5319736 BXGC0017338 (-)-selina-4,11-diene C16H28 ZRINCZUYERVHLK-UHFFFAOYSA-N CCC1(C)CCCC(=C1CC(C(=C)C)C)C InChI=1S/C16H28/c1-7-16(6)10-8-9-13(4)15(16)11-14(5)12(2)3/h14H,2,7-11H2,1,3-6H3 2-(2,3-dimethylbut-3-enyl)-3-ethyl-1,3-dimethylcyclohexene 220.22 6427714 BXGC0017339 Clavatine C16H25NO2 ALARRFUNNZTEFS-UHFFFAOYSA-N CC1CC2CC(=O)C3(C4(C1)C2CCCN4CCC3)O InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)16(19)5-3-7-17-6-2-4-13(12)15(16,17)10-11/h11-13,19H,2-10H2,1H3 263.19 5315953 BXGC0017340 n.a C30H28O10 LKTVHWYLAFQHAX-KKPOPCGDSA-N COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1OC(=O)C)(O)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2 InChI=1S/C30H28O10/c1-16(31)39-27-24(28(32)36-4)25(17-8-6-5-7-9-17)30(18-10-11-20-21(12-18)38-15-37-20)29(27,33)26-22(35-3)13-19(34-2)14-23(26)40-30/h5-14,24-25,27,33H,15H2,1-4H3/t24-,25-,27-,29+,30+/m1/s1 methyl (1R,2R,3S,3aR,8bS)-1-acetyloxy-3a-(1,3-benzodioxol-5-yl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 548.17 10697870 BXGC0017341 10-Oxo-5,10-bisdeshydroxy-10,12-secotetrodotoxin C11H17N3O7 MUWJNPOMZLQMND-YPAKJVKUSA-N OC[C@]1(O)C[C@@H]2[C@@H](O)NC(=N)N[C@]32[C@@H]([C@@H]1OC(=O)[C@H]3O)O InChI=1S/C11H17N3O7/c12-9-13-7(18)3-1-10(20,2-15)6-4(16)11(3,14-9)5(17)8(19)21-6/h3-7,15-18,20H,1-2H2,(H3,12,13,14)/t3-,4-,5-,6+,7-,10-,11-/m1/s1 303.11 100969537 BXGC0017342 2'-O-Caffeoylarbutin C21H22O10 SAHZOJQMDIDFST-CTPWMPFQSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 434.12 5315597 BXGC0017343 4-Methoxybenzaldoxime C8H9NO2 FXOSHPAYNZBSFO-UHFFFAOYSA-N COc1ccc(cc1)C=NO InChI=1S/C8H9NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h2-6,10H,1H3 N-[(4-methoxyphenyl)methylidene]hydroxylamine 151.06 94712 BXGC0017344 n.a C31H52O BDHQMRXFDYJGII-XPNRYQHYSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30?,31?/m1/s1 440.4 21157981 BXGC0017345 Maslinic Acid Methyl Ester C31H50O4 OTDUGESKRJHFHR-SUXCAEKLSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)(C)C InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21+,22-,23+,24-,28-,29+,30+,31-/m0/s1 methyl (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 486.37 13653327 50175875 CHEMBL202346 BXGC0017346 di-t-butylhydroxytoluene C15H24O BHKAWXZKFKVZLK-UHFFFAOYSA-N Cc1ccc(c(c1O)C(C)(C)C)C(C)(C)C InChI=1S/C15H24O/c1-10-8-9-11(14(2,3)4)12(13(10)16)15(5,6)7/h8-9,16H,1-7H3 2,3-ditert-butyl-6-methylphenol 220.18 19351831 BXGC0017347 Yamayomoginin C17H22O7 YJXMJQURAAYEHM-BCPBVQEBSA-N CC(=O)O[C@H]1C[C@@](C)(O)[C@@]23[C@@H](C4[C@@H]1C(C)C(=O)O4)[C@@]1([C@H]([C@H]3O2)O1)C InChI=1S/C17H22O7/c1-6-9-8(21-7(2)18)5-15(3,20)17-11(10(9)22-14(6)19)16(4)12(23-16)13(17)24-17/h6,8-13,20H,5H2,1-4H3/t6?,8-,9+,10?,11-,12-,13+,15+,16+,17-/m0/s1 338.14 11972513 BXGC0017348 Combretastatin B-4 C16H18O4 PBRZRNRAYCSTKB-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)O)cc(c1)OC InChI=1S/C16H18O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h5-10,17-18H,3-4H2,1-2H3 4-[2-(3,5-dimethoxyphenyl)ethyl]benzene-1,2-diol 274.12 146633 CHEMBL487612 BXGC0017349 Kansenol C30H48O2 LSUPOESQARLSMN-PVLXGJMFSA-N C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C InChI=1S/C30H48O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h9,11,14,16,20-21,24-25,31-32H,10,12-13,15,17-19H2,1-8H3/b16-9+/t20-,21+,24+,25+,28-,29+,30-/m1/s1 (3S,5R,10S,13S,14S,17S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol 440.37 21629619 BXGC0017350 Deoxypseudopterolide C21H24O5 MLOLVPCQYYACCM-OMWUSAIZSA-N COC(=O)c1cc2oc1C[C@@H](CCC1=C[C@H]([C@H]2C(=C)C)OC1=O)C(=C)C InChI=1S/C21H24O5/c1-11(2)13-6-7-14-9-17(26-20(14)22)19(12(3)4)18-10-15(21(23)24-5)16(8-13)25-18/h9-10,13,17,19H,1,3,6-8H2,2,4-5H3/t13-,17-,19-/m1/s1 356.16 11631769 CHEMBL518839 BXGC0017351 Gibberellin A36 C20H26O6 JZBLVVPDEDCVQA-SQLMURCQSA-N O=C[C@]12CC[C@@H]([C@@]([C@H]2[C@@H]([C@]23[C@H]1CC[C@H](C2)C(=C)C3)C(=O)O)(C)C(=O)O)O InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 362.17 443455 BXGC0017352 Methylthioadenosine C11H15N5O3S WUUGFSXJNOTRMR-IOSLPCCCSA-N CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol 297.09 439176 DB02282 MTA 22111 CHEMBL277041 BXGC0017353 Norharman C11H8N2 AIFRHYZBTHREPW-WGGUOBTBSA-N c1ccc2c(c1)[nH]c1c2ccn[14cH]1 InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H/i7+2 9H-pyrido[3,4-b]indole 168.07 11229030 BXGC0017354 Celerioside A C21H34O9 ZJKAPNQKNPVKFU-HDTGJPFJSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@]34[C@@H](C2)[C@](C)(CC[C@@H]3O)OC4=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O9/c1-19(2,29-17-16(26)15(25)14(24)11(9-22)28-17)10-4-7-21-12(8-10)20(3,30-18(21)27)6-5-13(21)23/h10-17,22-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,20+,21+/m1/s1 430.22 101265704 BXGC0017355 Abrisaponin Ca C48H78O18 UBIHLMUFNHVLEY-WPMIPCGXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H]([C@H]2O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-20-27(50)29(52)33(56)40(61-20)65-35-30(53)28(51)23(19-49)62-41(35)66-36-32(55)31(54)34(39(59)60)64-42(36)63-26-13-14-46(7)24(44(26,4)5)12-15-48(9)25(46)11-10-21-22-18-43(2,3)37(57)38(58)45(22,6)16-17-47(21,48)8/h10,20,22-38,40-42,49- (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4, 942.52 10677318 BXGC0017356 Gallicynoic Acid H C16H28O4 VAEJVKIWYRYFDG-CABCVRRESA-N CCCC[C@H](C#C[C@H](CCCCCCCC(=O)O)O)O InChI=1S/C16H28O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h14-15,17-18H,2-11H2,1H3,(H,19,20)/t14-,15+/m1/s1 (9S,12R)-9,12-dihydroxyhexadec-10-ynoic acid 284.2 24800368 BXGC0017357 lappaconitine C32H44N2O8 NWBWCXBPKTTZNQ-UHFFFAOYSA-N CCN1CC2(CCC(C34C1C(CC23)C1(O)CC(C2CC4C1(O)C2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35) 584.31 3886 BXGC0017358 2-Hydroxyphenethylamine C8H11NO ULSIYEODSMZIPX-UHFFFAOYSA-N NCC(c1ccccc1)O InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 2-amino-1-phenylethanol 137.08 1000 13015 CHEMBL19216 BXGC0017359 artemisinine C15H22O5 BLUAFEHZUWYNDE-GEURJLFFSA-N O=C1O[C@@H]2OC3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15?/m1/s1 282.15 5458876 BXGC0017360 pelagiomicin C C17H15N3O5 QYYNGHDLTPGQCH-UHFFFAOYSA-N NCC(=O)OCc1ccc(c2c1nc1cccc(c1n2)C(=O)O)OC InChI=1S/C17H15N3O5/c1-24-12-6-5-9(8-25-13(21)7-18)14-16(12)20-15-10(17(22)23)3-2-4-11(15)19-14/h2-6H,7-8,18H2,1H3,(H,22,23) 6-[(2-aminoacetyl)oxymethyl]-9-methoxyphenazine-1-carboxylic acid 341.1 9949857 BXGC0017361 Artesunate C19H28O8 FIHJKUPKCHIPAT-RUYKMDFCSA-N OC(=O)CCC(=O)OC1OC2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CCC4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10?,11-,12+,13+,16?,17?,18+,19?/m1/s1 384.18 49769200 BXGC0017362 Triolein C57H104O6 PHYFQTYBJUILEZ-IUPFWZBJSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27- 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate 884.78 5497163 BXGC0017363 Fortuneine C20H25NO3 FCYJGRFDMUVIHS-QRIPLOBPSA-N CO[C@@H]1C=CC2=CCN3C2(C1)c1cc(OC)c(cc1CCC3)OC InChI=1S/C20H25NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3/t16-,20?/m1/s1 327.18 5317384 BXGC0017364 n.a C41H62O19 RXFMCOJBKQMRRX-PZWJQCECSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](C)O[C@H]([C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H62O19/c1-17-35(60-38-33(51)30(48)28(46)25(59-38)15-55-36-32(50)29(47)27(45)24(13-42)58-36)31(49)34(52)37(56-17)57-20-5-9-40(16-43)19(12-20)3-4-23-22(40)6-8-39(2)21(7-10-41(23,39)53)18-11-26(44)54-14-18/h11,16-17,19-25,27-38,42,45-53H,3-10,12- 858.39 BXGC0017365 Khusinodiol C15H26O2 NFSPTLKYFUJAOU-YYFQZIEXSA-N CC1=C[C@@H]2[C@@H]([C@H](C1)O)[C@](C)(O)CC[C@H]2C(C)C InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)14-12(11)7-10(3)8-13(14)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14-,15+/m0/s1 (1S,4aR,5S,8R,8aS)-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1,8-diol 238.19 101254194 BXGC0017366 n.a C50H63BrO16 UWEIHQKISYRTAC-ZQRLFUNQSA-N COc1ccc(c(c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2[C@@]3(C)C(=O)OC3=C(O)[C@@]4(OC3=O)C[C@H](/C=C/CCCC2)C=C([C@@H]4C)C(=O)O)O[C@@H]([C@H]1O)C)C)Br InChI=1S/C50H63BrO16/c1-24-33(51)18-19-36(60-6)40(24)46(57)64-37-22-39(61-26(3)41(37)53)65-42-27(4)62-38(21-34(42)52)63-35-15-11-14-32-30(35)17-16-29-13-10-8-7-9-12-28-20-31(45(55)56)25(2)50(23-28)44(54)43(47(58)67-50)66-48(59)49(29,32)5/h9,12,16-20,25-30 998.33 BXGC0017367 n.a C30H34O6 NWOAUZRIIYJJIS-DEOSSOPVSA-N CC(=CCc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)C=CC(O1)(C)C)CCC=C(C)C InChI=1S/C30H34O6/c1-17(2)7-6-8-18(3)9-10-20-19(11-12-22(31)28(20)33)24-15-23(32)27-26(35-24)16-25-21(29(27)34)13-14-30(4,5)36-25/h7,9,11-14,16,24,31,33-34H,6,8,10,15H2,1-5H3/t24-/m0/s1 490.24 BXGC0017368 n.a C30H42O10 NCLNYNGGTWLDPZ-WWUHGJKLSA-N CC(=O)O[C@H]1C[C@@H](C)O[C@@H]2[C@@]1(O)O[C@@H]1C[C@@]3(O)[C@H](C[C@H]1O2)CC[C@@H]1[C@@H]3CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C InChI=1S/C30H42O10/c1-15-10-24(38-16(2)31)30(35)26(37-15)39-22-12-18-4-5-21-20(28(18,33)13-23(22)40-30)6-8-27(3)19(7-9-29(21,27)34)17-11-25(32)36-14-17/h11,15,18-24,26,33-35H,4-10,12-14H2,1-3H3/t15-,18+,19-,20+,21-,22-,23-,24+,26+,27-,28-,29+,30+/m1/s1 562.28 BXGC0017369 N-Methyllaurotetanine C20H23NO4 ZFLRVRLYWHNAEC-AWEZNQCLSA-N COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@@H]3N(CC2)C)O InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol 341.16 16573 50250422 CHEMBL464099 BXGC0017370 Leueantine D C33H45NO7 KGCMWLBLWOQEPL-ALVJYROXSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](O)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)/C=C/c2ccccc2)[C@H](C1)OC)O)OC InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(40-4)33-21-15-20-22(39-3)16-32(37,26(30(33)34)27(36)29(31)33)25(21)28(20)41-24(35)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,36-37H,5,13-18H2,1-4H3/b12-11+/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30-,31+,32-,33 567.32 101235459 BXGC0017371 3,4-Dehydrolarreatricin C18H18O3 QLSUUELDMMCCEI-ROUUACIJSA-N CC1=C(C)[C@H](O[C@@H]1c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C18H18O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-10,17-20H,1-2H3/t17-,18-/m0/s1 4-[(2R,5R)-5-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dihydrofuran-2-yl]phenol 282.13 25775479 BXGC0017372 Longifolenaldehyde C15H24O PBMHTGOFWRRJFS-UHFFFAOYSA-N O=CC1C2CCC3C1(C)CCCC(C23)(C)C InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h9-13H,4-8H2,1-3H3 220.18 565584 BXGC0017373 D-ethyl 2-methylbutyrate C7H14O2 HCRBXQFHJMCTLF-ZCFIWIBFSA-N CCOC(=O)[C@@H](CC)C InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3/t6-/m1/s1 ethyl (2R)-2-methylbutanoate 130.1 7156991 BXGC0017374 Isomaculosidine C14H13NO4 FXHBKLQQNAGNJN-UHFFFAOYSA-N COc1cc(OC)cc2c1n(C)c1c(c2=O)cco1 InChI=1S/C14H13NO4/c1-15-12-10(6-8(17-2)7-11(12)18-3)13(16)9-4-5-19-14(9)15/h4-7H,1-3H3 6,8-dimethoxy-9-methylfuro[2,3-b]quinolin-4-one 259.08 3083609 BXGC0017375 Bianfugenine C12H13NO QSMFHIJSESUHFA-OUKQBFOZSA-N O/N=C/1\CCCC(=C1)c1ccccc1 InChI=1S/C12H13NO/c14-13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9,14H,4,7-8H2/b13-12+ (NE)-N-(3-phenylcyclohex-2-en-1-ylidene)hydroxylamine 187.1 9577267 BXGC0017376 21-Deoxyneridienone B C21H28O3 AXIMAQIOARWDAI-LYJJHTRHSA-N O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@H](O)C)C)C InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,12,15-18,22H,6-9,11H2,1-3H3/t12-,15+,16-,17+,18+,20+,21-/m1/s1 (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione 328.2 16104854 CHEMBL376854 BXGC0017377 8-cedren-13-ol C15H24O PPTXKCYXNDLKTQ-UHFFFAOYSA-N OCC1(C)C2CC3(C1CCC3C)CC=C2C InChI=1S/C15H24O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,11-13,16H,4-5,7-9H2,1-3H3 220.18 519545 BXGC0017378 (-)-(7'S,7''S,8R,8'S,8''R)-4,4''-dihydroxy-3',3'',5-trimethoxy-4',8''-oxy-2,7'-cyclo-8,8'-sesquineolignan-7''-ol C30H36O7 RTEFJNPAHOVWCX-ZPPPOKMDSA-N COc1cc(ccc1O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)C)[C@@H]1[C@@H](C)[C@H](C)Cc2c1cc(O)c(c2)OC InChI=1S/C30H36O7/c1-16-11-21-14-27(35-5)24(32)15-22(21)29(17(16)2)19-8-10-25(28(12-19)36-6)37-18(3)30(33)20-7-9-23(31)26(13-20)34-4/h7-10,12-18,29-33H,11H2,1-6H3/t16-,17+,18-,29+,30-/m1/s1 (6R,7S,8S)-8-[4-[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol 508.25 53359464 CHEMBL1812648 BXGC0017379 Dianthramine C14H11NO6 SVZLTRRSGWXPBL-UHFFFAOYSA-N Oc1ccc(c(c1)Nc1cc(O)ccc1C(=O)O)C(=O)O InChI=1S/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21) 2-(2-carboxy-5-hydroxyanilino)-4-hydroxybenzoic acid 289.06 441562 BXGC0017380 sapintoxin B C30H37NO8 CUWDQBAYWDKQOB-WUTJDDJVSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H]([C@@H]1O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C InChI=1S/C30H37NO8/c1-14-11-19-22(23(14)34)24(35)17(13-32)12-20-25-28(4,5)30(25,39-16(3)33)26(15(2)29(19,20)37)38-27(36)18-9-7-8-10-21(18)31-6/h7-12,15,19-20,22,24-26,31-32,35,37H,13H2,1-6H3/t15-,19-,20+,22+,24-,25-,26-,29+,30-/m1/s1 539.25 157762 CHEMBL504966 BXGC0017381 Omega-Hydroxypachybasin C15H10O4 UZLMVCOKWZNITE-UHFFFAOYSA-N OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H10O4/c16-7-8-5-11-13(12(17)6-8)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2 1-hydroxy-3-(hydroxymethyl)anthracene-9,10-dione 254.06 171106 CHEMBL2229889 BXGC0017382 Platycoside M3 C52H80O24 OPWVFDSVASAJMA-GIYNZGKXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H]3OC(=O)[C@]2(CO)[C@H]2[C@@](C3)(C)[C@H]3CC=C4[C@@]([C@@]3(CC2)C)(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)[C@@H]([C@H InChI=1S/C52H80O24/c1-20-38(73-41-35(63)30(58)23(55)17-68-41)34(62)37(65)42(70-20)74-39-31(59)24(56)18-69-44(39)76-45(66)51-12-11-47(2,3)13-22(51)21-7-8-27-48(4)14-25-40(75-43-36(64)33(61)32(60)26(16-53)71-43)52(19-54,46(67)72-25)28(48)9-10-49(27,5)50(21, 1088.5 101403597 BXGC0017383 n.a C28H44O DNVPQKQSNYMLRS-OAHPLXICSA-N O[C@H]1CC[C@@]2(C(=CC=C3[C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25+,26-,27+,28+/m0/s1 396.34 BXGC0017384 n.a C17H21NO2 DXOACOXGKVCXHF-QRTARXTBSA-N CO[C@H]1C=C[C@@H]2[C@]3(C1)N(CC2)CCc1c3cc(O)cc1 InChI=1S/C17H21NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-5,10,13,15,19H,6-9,11H2,1H3/t13-,15-,17-/m0/s1 271.16 BXGC0017385 4-AMINO-3-METHOXYPHENOL C7H9NO2 SXJQUUPSLJTKKT-UHFFFAOYSA-N COc1cc(O)ccc1N InChI=1S/C7H9NO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,9H,8H2,1H3 4-amino-3-methoxyphenol 139.06 19818056 BXGC0017386 tetracos-15-enoate C24H46O2 GWHCXVQVJPWHRF-UHFFFAOYSA-M CCCCCCCCC=CCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1 tetracos-15-enoate 365.34 53427632 BXGC0017387 procyanidin B3 C30H26O12 XFZJEEAOWLFHDH-HNTGQZGLSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29+/m0/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 24823045 BXGC0017388 Ingol 12-acetate C22H32O7 JFZZVNOEGLOJCR-QBHJQEFYSA-N CC(=O)O[C@@H]1[C@H](C)C(=O)[C@]23C[C@@H]([C@@H]([C@@]3(O2)/C=C(/[C@H]([C@@H]([C@H]2[C@@H]1C2(C)C)O)O)\C)O)C InChI=1S/C22H32O7/c1-9-7-21-18(26)10(2)8-22(21,29-21)19(27)11(3)17(28-12(4)23)14-13(20(14,5)6)16(25)15(9)24/h7,10-11,13-18,24-26H,8H2,1-6H3/b9-7+/t10-,11-,13+,14-,15+,16+,17+,18-,21-,22-/m0/s1 408.21 11811636 BXGC0017389 n.a C20H25NO5 MMZBOILCDYNGKK-RBZFPXEDSA-N CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCc1c3cc(C(=O)OC)c(c1O)OC InChI=1S/C20H25NO5/c1-24-13-5-4-12-6-8-21-9-7-14-16(20(12,21)11-13)10-15(19(23)26-3)18(25-2)17(14)22/h4,10,13,22H,5-9,11H2,1-3H3/t13-,20-/m0/s1 359.17 BXGC0017390 n.a C30H50 YKTUEIIONGIOBY-HRJJUVKVSA-N C/C=C(\[C@@H](C/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)/CC=C(C)C InChI=1S/C30H50/c1-10-30(22-21-25(4)5)29(9)23-28(8)17-12-11-16-26(6)19-14-20-27(7)18-13-15-24(2)3/h10,15-17,20-21,29H,11-14,18-19,22-23H2,1-9H3/b26-16+,27-20+,28-17+,30-10-/t29-/m1/s1 410.39 BXGC0017391 Isocarlinoside C26H28O15 WYYFCTVKFALPQV-ICQLDYLPSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13?,17-,18+,21-,22?,23?,25-,26-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 580.14 44257926 BXGC0017392 Gentiolactone C7H4O4 WTMDFGXAORFIDA-UHFFFAOYSA-N Oc1ccc(c2c1OC2=O)O InChI=1S/C7H4O4/c8-3-1-2-4(9)6-5(3)7(10)11-6/h1-2,8-9H 2,5-dihydroxy-7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-one 152.01 90474530 BXGC0017393 Aucubin C15H22O9 RJWJHRPNHPHBRN-FKVJWERZSA-N OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1 (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 346.13 91458 CHEMBL514882 BXGC0017394 Isoferulic acid C10H10O4 QURCVMIEKCOAJU-UHFFFAOYSA-N COc1ccc(cc1O)C=CC(=O)O InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid 194.06 92126 BXGC0017395 n.a C19H26O8 FQCOUKWLWDFEQU-DWVBCWGVSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C2=C)[C@@H]([C@H]([C@H]2[C@@]1(C)[C@H](O)C[C@@H]2OC(=O)C)C)O InChI=1S/C19H26O8/c1-7-13-16(27-18(7)24)15(23)8(2)14-11(25-9(3)20)6-12(22)19(14,5)17(13)26-10(4)21/h8,11-17,22-23H,1,6H2,2-5H3/t8-,11-,12+,13+,14+,15+,16+,17+,19+/m0/s1 382.16 BXGC0017396 n.a C20H28O10 DIBOBJSTTKLQQV-XXGVTNRTSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C=C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1 428.17 BXGC0017397 Picrasin C C23H34O7 XTAVFXFXCFHNNF-SEMNJSAISA-N CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1 422.23 182145 BXGC0017398 (+)-9-O-Demethylgalwesine C18H21NO6 OUFUQEVNHDMFTL-CAUAQDCSSA-N CO[C@@H]1[C@H]2OC(=O)c3c([C@H]2[C@H]2[C@@]4([C@H]1O4)CCN2C)cc(c(c3)O)OC InChI=1S/C18H21NO6/c1-19-5-4-18-15(19)12-8-7-11(22-2)10(20)6-9(8)17(21)24-13(12)14(23-3)16(18)25-18/h6-7,12-16,20H,4-5H2,1-3H3/t12-,13+,14-,15+,16+,18-/m1/s1 347.14 101928117 BXGC0017399 Terrestrosin E C45H74O19 CGORMVKERVDQKF-XRFRAXIISA-N OC[C@H]1O[C@@H](O[C@@H]2CC3CCC4C([C@]3(CC2O)C)CC[C@]2(C4CC3C2C([C@]2(O3)CCC(CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H 918.48 6326079 BXGC0017400 n.a C25H24O13 QZGWRHXSMIWBDM-MGGJLQIDSA-N COC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H24O13/c1-9-3-11-18(13(27)4-9)22(32)19-12(20(11)30)5-10(26)6-14(19)37-25-24(34)23(33)21(31)15(38-25)8-36-17(29)7-16(28)35-2/h3-6,15,21,23-27,31,33-34H,7-8H2,1-2H3/t15-,21-,23+,24-,25-/m1/s1 532.12 BXGC0017401 n.a C22H20O11 ZWVNKIJIVBIMSW-UTNFEIGLSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)14-8-13(24)16-12(23)6-11(7-15(16)32-14)31-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18+,19-,20-,22+/m0/s1 460.1 BXGC0017402 8-Methoxy-5-O-glucoside flavone C22H22O9 DGLBFMRIIDZOJI-QKYBYQKWSA-N OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)cc(o3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O9/c1-28-14-8-7-13(30-22-20(27)19(26)18(25)16(10-23)31-22)17-12(24)9-15(29-21(14)17)11-5-3-2-4-6-11/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22-/m1/s1 8-methoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 430.13 5319440 BXGC0017403 Rel-Saurufurin B C22H26O6 YCVPIUIGBBJALE-WVGOSAFVSA-N COc1cc(ccc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3/t12-,13+,20-,21+/m0/s1 6-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole 386.17 76310172 CHEMBL3104950 BXGC0017404 n.a C15H26O YAQKDQSHCCLFBV-HUUCEWRRSA-N CC(=CCO[C@@H]1C=C(C)CC[C@@H]1C(C)C)C InChI=1S/C15H26O/c1-11(2)8-9-16-15-10-13(5)6-7-14(15)12(3)4/h8,10,12,14-15H,6-7,9H2,1-5H3/t14-,15-/m1/s1 222.2 BXGC0017405 Ludovicin A C15H20O4 OAWNDSFRANSMHG-PDIQHLCYSA-N C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@]2(C)O[C@@H]2C[C@@H]1O)C InChI=1S/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1 264.14 168722 CHEMBL425189 BXGC0017406 13,16-docosadienoic acid C22H40O2 HVGRZDASOHMCSK-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6+,10-9+ (13E,16E)-docosa-13,16-dienoic acid 336.3 5282807 BXGC0017407 n.a C25H40O6 FFAXSQPCILRGAU-TWNUWJFNSA-N O=C1O/C(=C/[C@@H]([C@](CC[C@H]2[C@](C)(O)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)(O)C)O)/C(=C1)C InChI=1S/C25H40O6/c1-15-13-21(28)31-16(15)14-20(27)25(6,30)12-8-18-23(4)10-9-19(26)22(2,3)17(23)7-11-24(18,5)29/h13-14,17-20,26-27,29-30H,7-12H2,1-6H3/b16-14+/t17-,18+,19-,20-,23-,24+,25-/m0/s1 436.28 BXGC0017408 Descurainin C16H18O6 YUDGIXGFWMDHHD-RSAASHCRSA-N OCC1=CC(=O)[C@H]2O[C@H]1[C@H](C2)c1cc(OC)c(c(c1)OC)O InChI=1S/C16H18O6/c1-20-13-4-8(5-14(21-2)15(13)19)10-6-12-11(18)3-9(7-17)16(10)22-12/h3-5,10,12,16-17,19H,6-7H2,1-2H3/t10-,12+,16-/m1/s1 (1S,5S,6R)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one 306.11 101857593 BXGC0017409 dehydroabietic acid C20H28O2 NFWKVWVWBFBAOV-RLLQIKCJSA-N OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20+/m1/s1 (1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 300.21 1201531 CHEMBL2431478 BXGC0017410 n.a C36H62O10 LUAGNOHUTIDEJE-GCWDLXLYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/C[C@@H](C(O)(C)C)O)/C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O10/c1-18(9-10-25(40)33(4,5)44)19-11-14-35(7)26(19)20(38)15-23-34(6)13-12-24(39)32(2,3)30(34)21(16-36(23,35)8)45-31-29(43)28(42)27(41)22(17-37)46-31/h9,19-31,37-44H,10-17H2,1-8H3/b18-9+/t19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30+,31-,3 (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,5S)-5,6-dihydroxy-6-methylhept-2-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5- 654.43 122182598 CHEMBL3594352 BXGC0017411 ACMC-20mk9m C16H12O5 BKGQDASNGPWTDI-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc(c2)O)c1ccc(cc1)O InChI=1S/C16H12O5/c1-20-16-14(19)12-7-6-11(18)8-13(12)21-15(16)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 7-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one 284.07 14804705 CHEMBL351942 BXGC0017412 n.a C24H30O10 CJYWXYKMJMRSBY-HNNXBMFYSA-N COc1c(Cc2c(O)c(C[C@@H](C(O)(C)C)O)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C InChI=1S/C24H30O10/c1-9-18(28)16(10(2)25)22(32)14(23(9)34-6)7-12-19(29)13(8-15(27)24(4,5)33)21(31)17(11(3)26)20(12)30/h15,27-33H,7-8H2,1-6H3/t15-/m0/s1 478.18 BXGC0017413 xylopinine C21H25NO4 YOAUKNYXWBTMMF-KRWDZBQOSA-N COc1cc2C[C@@H]3N(Cc2cc1OC)CCc1c3cc(OC)c(c1)OC InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m0/s1 (13aS)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline 355.18 226520 CHEMBL465824 BXGC0017414 n.a C35H36O16 YWTRUTSABHLMKU-NBGLFSDDSA-N C=C[C@@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)c1cccc(c1O)O)OC(=O)C)CC(=O)c1cccc(c1O)O InChI=1S/C35H36O16/c1-4-18-19-11-12-45-32(43)23(19)14-47-34(18)51-35-31(50-33(44)21-8-6-10-25(39)29(21)42)30(48-17(3)37)22(27(49-35)15-46-16(2)36)13-26(40)20-7-5-9-24(38)28(20)41/h4-10,14,18-19,22,27,30-31,34-35,38-39,41-42H,1,11-13,15H2,2-3H3/t18-,19-,22 712.2 BXGC0017415 Oleana-18-ene-3beta-ol hexadecanoate C46H80O2 DSCXGMPEODYMJL-KAIZRWOQSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h34-35,37-39H,10-33H2,1-9H3/t35-,37+,38-,39+,43-,44+,45-,46-/m1/s1 [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] hexadecanoate 664.62 102272876 BXGC0017416 Scabioside C C41H66O13 KAYMPWXMHIUNGC-XFZWHKAKSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-33-31(47)29(45)24(19-51-33)53-34-32(48)30(46)28(44)23(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24-,25+,26+,2 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4 766.45 11556805 CHEMBL466974 BXGC0017417 britannilactone C15H22O4 ASZIGQFYGXSPCO-RHBIEUIISA-N OCCC[C@@H](C1=C(C)C[C@@H]2[C@H]([C@H]1O)C(=C)C(=O)O2)C InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11+,13+,14-/m0/s1 (3aS,4R,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one 266.15 44575246 CHEMBL480648 BXGC0017418 1-methyl-2-(4z,7z)-4,7-tridecadienyl-4(1h)-quinolinone C23H31NO JYQCHQIQAURYAG-NQLNTKRDSA-N CCCCC/C=C\C/C=C\CCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C23H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h7-8,10-11,14-15,17-19H,3-6,9,12-13,16H2,1-2H3/b8-7-,11-10- 1-methyl-2-[(4Z,7Z)-trideca-4,7-dienyl]quinolin-4-one 337.24 5319796 BXGC0017419 (3R,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one C15H22O MTZVTPNRLNIWQL-OUCADQQQSA-N CC([C@H]1CC=C(C2=CC(=O)[C@H](C[C@H]12)C)C)C InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,8-9,11-12,14H,6-7H2,1-4H3/t11-,12+,14+/m0/s1 (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one 218.17 10921986 BXGC0017420 (?)-Laurencenone B C15H21ClO OEZOQISFVZCWKU-HNNXBMFYSA-N O=C1C=C(C)[C@]2(C(C1)(C)C)CCC(=C(C2)Cl)C InChI=1S/C15H21ClO/c1-10-5-6-15(9-13(10)16)11(2)7-12(17)8-14(15,3)4/h7H,5-6,8-9H2,1-4H3/t15-/m0/s1 (6R)-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-one 252.13 14108776 BXGC0017421 n.a C30H48O4 NKSJZEPANWRGPM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(o1)c(C)c(c(c2O)C)O InChI=1S/C30H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(31)27-29(33)23(2)28(32)24(3)30(27)34-25/h22,32-33H,4-21H2,1-3H3 472.36 129716180 BXGC0017422 Nepetalactone C10H14O2 ZDKZHVNKFOXMND-XVYDVKMFSA-N C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m0/s1 (4aR,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one 166.1 6431022 BXGC0017423 rediocide G C46H54O13 VAEBJJRRTFBWLJ-FFVWWAJESA-N OC[C@]12O[C@H]1C1[C@H]3O[C@]4(O[C@]51[C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)/C=C\C=C/[C@H](C2CCC(C[C@@]([C@]3(O)[C@H]([C@H]5C)O4)(C)O)CC2)OC(=O)c2ccccc2)[C@H](C1)C)c1ccccc1 InChI=1S/C46H54O13/c1-25-22-32-43(52)35(25)55-33(48)17-11-10-16-31(54-39(49)29-12-6-4-7-13-29)28-20-18-27(19-21-28)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-14-8-5-9-15-30/h4-17,25-28,31-32,34-38,40,47,50-53H, 814.36 101767305 BXGC0017424 n.a C48H76O19 JBMHEOBXOQXYCN-FADUUMCWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@H]4[C@H]4[C@@H]([C@H](C3)C)[C@]3(C)CC[C@H]5[C@]([C@H]3CC4)(C)CC[C@H]([C@@]5(C)C(=O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H76O19/c1-19(2)22-10-15-48(16-20(3)29-23(30(22)48)8-9-26-45(5)14-12-28(50)47(7,43(59)60)27(45)11-13-46(26,29)6)44(61)67-42-37(57)34(54)32(52)25(65-42)18-62-40-38(58)35(55)39(24(17-49)64-40)66-41-36(56)33(53)31(51)21(4)63-41/h20-42,49-58H,1,8-1 956.5 BXGC0017425 naamidine H C25H27N5O6 ADZJHBDSFDCAED-UHFFFAOYSA-N COc1ccc(cc1)Cc1nc(n(c1Cc1cc(OC)c(c(c1)OC)O)C)N=C1N=C(N(C1=O)C)O InChI=1S/C25H27N5O6/c1-29-18(11-15-12-19(35-4)21(31)20(13-15)36-5)17(10-14-6-8-16(34-3)9-7-14)26-24(29)27-22-23(32)30(2)25(33)28-22/h6-9,12-13,31H,10-11H2,1-5H3,(H,26,27,28,33) 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione 493.2 135846070 CHEMBL399527 BXGC0017426 n.a C20H34O2 WSYMNFBVLKNIMC-QKMNUUQDSA-N OC[C@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCCC1(C)C)O InChI=1S/C20H34O2/c1-18(2)9-5-10-20(4)15-8-11-19(3,17(22)13-21)12-14(15)6-7-16(18)20/h12,15-17,21-22H,5-11,13H2,1-4H3/t15-,16-,17-,19+,20+/m1/s1 (1S)-1-[(2S,4aR,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol 306.26 11551288 BXGC0017427 4-[(2'-O-Acetyl-Alpha-L-Rhamnosyloxy)Benzyl]Isothiocyanate C16H19NO6S NHFOSXIOFJJQTP-FSDJSFAOSA-N S=C=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)O InChI=1S/C16H19NO6S/c1-9-13(19)14(20)15(22-10(2)18)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15+,16-/m0/s1 [(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxan-3-yl] acetate 353.09 46933086 CHEMBL1223891 BXGC0017428 Junipediol A 4-O-beta-D-glucopyranoside C16H24O9 YAQRKKHRLWWZGG-IBEHDNSVSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C(CO)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O9/c1-23-11-4-8(9(5-17)6-18)2-3-10(11)24-16-15(22)14(21)13(20)12(7-19)25-16/h2-4,9,12-22H,5-7H2,1H3/t12-,13-,14+,15-,16-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-(1,3-dihydroxypropan-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 360.14 11972388 BXGC0017429 goniodiol-7-monoacetate C15H16O5 ZBNYDADZMLZTAX-YUELXQCFSA-N CC(=O)O[C@H]([C@@H](c1ccccc1)O)[C@H]1CC=CC(=O)O1 InChI=1S/C15H16O5/c1-10(16)19-15(12-8-5-9-13(17)20-12)14(18)11-6-3-2-4-7-11/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15+/m1/s1 [(1R,2R)-2-hydroxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-2-phenylethyl] acetate 276.1 126414 CHEMBL454527 BXGC0017430 Cynarinin B C15H19ClO5 PTDXNVRQLVXJTB-ALLIFDDBSA-N ClC[C@@]1(O)C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2C(=C(C1)O)C InChI=1S/C15H19ClO5/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h8,10-13,17-18,20H,1,3-5H2,2H3/t8-,10-,11-,12+,13+,15-/m0/s1 (3S,3aR,4S,6aR,9aR,9bR)-3-(chloromethyl)-3,4,8-trihydroxy-9-methyl-6-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one 314.09 101369114 BXGC0017431 CRYPTOCHINONE B C17H16O5 LCYOEQRSFIXYFW-PYERRIOISA-N O=C1O[C@H]2[C@@H](C1)C1=C(C[C@@H]2O)O[C@@H](CC1=O)c1ccccc1 InChI=1S/C17H16O5/c18-11-7-13(9-4-2-1-3-5-9)21-14-8-12(19)17-10(16(11)14)6-15(20)22-17/h1-5,10,12-13,17,19H,6-8H2/t10-,12-,13-,17-/m0/s1 (3aS,4S,7S,9bS)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione 300.1 46939684 CHEMBL1223741 BXGC0017432 n.a C40H40O16 VKWMXDFMNSNJER-HEZIKDLRSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc3c2c(c2cc(O)cc(c2)O)c(o3)c2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H40O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-9-5-20(6-10-25)38-30(21-13-23(44)15-24(45)14-21)31-26(53-38)11-19(2-1-18-3-7-22(43)8-4-18)12-27(31)54-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-29,32-37,39-51H,16-17H2/b2-1+/t28-,29-,32-,33- 776.23 BXGC0017433 (2R,26R)-2,26-Dihydroxy-28-(alpha-D-mannopyranosyloxy)octacosane-4-one C34H66O9 PATADSNGNXIWLE-AUPYISFQSA-N OC[C@H]1O[C@H](OCC[C@@H](CCCCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)C)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-28,30-37,39-41H,2-26H2,1H3/t27-,28-,30-,31-,32+,33+,34+/m1/s1 (2R,26R)-2,26-dihydroxy-28-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-4-one 618.47 102318050 BXGC0017434 n.a C21H19NO5 MARJZNJEWWKEKF-CZGNIMDHSA-N CN1[C@H]2O[C@@H]3[C@@]([C@H]1c1cc4OCOc4cc1C3)(c1c2c2OCOc2cc1)C InChI=1S/C21H19NO5/c1-21-12-3-4-13-18(26-9-23-13)17(12)20-22(2)19(21)11-7-15-14(24-8-25-15)5-10(11)6-16(21)27-20/h3-5,7,16,19-20H,6,8-9H2,1-2H3/t16-,19+,20-,21-/m0/s1 365.13 BXGC0017435 Leopersin N C23H32O8 CHGSKJMRTUWQRQ-JTAQILMUSA-N CO[C@@H]1OC[C@]2(C1)CC[C@]1(O2)[C@@]2(C)CCC[C@]3([C@@H]2[C@@H](C(=O)[C@]1(C)OC(=O)C)OC3=O)C InChI=1S/C23H32O8/c1-13(24)30-21(4)17(25)15-16-19(2,18(26)29-15)7-6-8-20(16,3)23(21)10-9-22(31-23)11-14(27-5)28-12-22/h14-16H,6-12H2,1-5H3/t14-,15+,16+,19+,20+,21+,22-,23+/m1/s1 436.21 15834303 BXGC0017436 Foliasalacioside H C24H44O11 NURSGIAVBMONQM-SUAJRYRMSA-N C[C@H](CC[C@H]1[C@H](C)C[C@@H](CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C24H44O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h11-23,25-31H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 508.29 101843550 BXGC0017437 5,4'-dihydroxy-7,3'-dimethoxyflavone C17H14O6 ROCUOVBWAWAQFD-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)O InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one 314.08 5464381 84983 CHEMBL508292 BXGC0017438 NEOABIETIC ACID C20H30O2 KGMSWPSAVZAMKR-TWZMTFLISA-N CC(=C1CCC2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16?,17-,19-,20-/m1/s1 (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 302.22 90472509 BXGC0017439 munitagine C19H21NO4 PLGXEPHZCXBYLP-ZIAGYGMSSA-N COc1cc2C[C@H]3N([C@@H](c2cc1O)Cc1c3c(O)c(cc1)OC)C InChI=1S/C19H21NO4/c1-20-13-6-10-4-5-16(23-2)19(22)18(10)14(20)7-11-8-17(24-3)15(21)9-12(11)13/h4-5,8-9,13-14,21-22H,6-7H2,1-3H3/t13-,14-/m1/s1 327.15 12313000 BXGC0017440 Mecambrine C18H17NO3 NMVDXQMYKKNYFO-ZDUSSCGKSA-N O=C1C=CC2(C=C1)C[C@H]1c3c2c2OCOc2cc3CCN1C InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1 295.12 121336 BXGC0017441 oleylamide C18H35NO FATBGEAMYMYZAF-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCC(=N)O InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+ (E)-octadec-9-enamide 281.27 5353370 DB03784 CHEMBL86554 BXGC0017442 n.a C32H52O2 ODSSDTBFHAYYMD-KNZBCXELSA-N CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24+,25+,26-,27+,29+,30-,31+,32+/m0/s1 468.4 124904306 BXGC0017443 Phenylephrine C9H13NO2 SONNWYBIRXJNDC-VIFPVBQESA-N CNC[C@@H](c1cccc(c1)O)O InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol 167.09 6041 DB00388 50067212 CHEMBL1215 BXGC0017444 ailanthinone C25H34O9 GCIFFNDSOLTCAI-RRMNDRBPSA-N CCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@](C4[C@@]1(C(C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)C InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13?,15-,16-,17-,18-,19-,22?,23-,24+,25+/m1/s1 478.22 118701210 BXGC0017445 Calafatimine C38H40N2O7 VQYWPFJBVAHLLO-GDLZYMKVSA-N COc1c(OC)cc2c3c1Oc1cc4C(=NCCc4cc1OC)Cc1ccc(Oc4c(c(C[C@H]3N(CC2)C)ccc4OC)OC)cc1 InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1 636.28 442184 BXGC0017446 Pseudolaric acid B glucoside C29H38O13 UUDZDKPKXAEKLA-YHLOYHKPSA-N OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/[C@@]2(C)OC(=O)[C@]34[C@@]([C@H]2CC3)(CCC(=CC4)C(=O)OC)OC(=O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19+,20-,21+,22-,25+,27-,28-,29+/m1/s1 594.23 10031398 CHEMBL447760 BXGC0017447 Anigopreissin A C28H20O6 PKURHFYJMWBEEX-OWOJBTEDSA-N Oc1ccc(cc1)/C=C/c1cc(O)c2c(c1)oc(c2c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C28H20O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,29-33H/b2-1+ 5-[4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-3-yl]benzene-1,3-diol 452.13 636473 CHEMBL3593481 BXGC0017448 Effusanin D C24H32O8 IYWHJYKWKCMAGI-LTDHTRFUSA-N CC(=O)O[C@H]1CC[C@@]([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O)(C)COC(=O)C InChI=1S/C24H32O8/c1-12-15-5-6-16-22-11-31-24(29,23(16,9-15)19(12)27)20(28)18(22)21(4,10-30-13(2)25)8-7-17(22)32-14(3)26/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17+,18-,20+,21+,22-,23+,24-/m1/s1 448.21 44585547 CHEMBL521396 BXGC0017449 falcarindiol C17H24O2 QWCNQXNAFCBLLV-GXDHUFHOSA-N CCCCCCC/C=C/C(C#CC#CC(C=C)O)O InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+ (9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol 260.18 5283263 BXGC0017450 4-hydroxymandelic acid C8H8O4 YHXHKYRQLYQUIH-UHFFFAOYSA-N OC(=O)C(c1ccc(cc1)O)O InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) 2-hydroxy-2-(4-hydroxyphenyl)acetic acid 168.04 328 CHEMBL2087618 BXGC0017451 Vitrofolal F C19H16O6 FEHGMZDBZVCEBR-UHFFFAOYSA-N O=Cc1cc2cc(OC)c(cc2c(c1O)c1ccc(c(c1)OC)O)O InChI=1S/C19H16O6/c1-24-16-6-10(3-4-14(16)21)18-13-8-15(22)17(25-2)7-11(13)5-12(9-20)19(18)23/h3-9,21-23H,1-2H3 3,6-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde 340.09 11013229 CHEMBL486413 BXGC0017452 Eruboside B C51H84O24 ZQEKBPUAGJKEQO-FMLONHBLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)[C@H](O)C[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(1 1080.54 13787750 BXGC0017453 Cedrene C15H24 QQKZQCZZXKSVPR-FBOARDCRSA-N C[C@@H]1CCC23C[C@@H]1C(C)(C)C2CCC3=C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13?,15?/m1/s1 204.19 24883561 BXGC0017454 Phenol, C11H16N2O2 SOANVOIJXGSERP-UHFFFAOYSA-N CN=C(Oc1ccc(c(c1)N(C)C)C)O InChI=1S/C11H16N2O2/c1-8-5-6-9(15-11(14)12-2)7-10(8)13(3)4/h5-7H,1-4H3,(H,12,14) [3-(dimethylamino)-4-methylphenyl] N-methylcarbamate 208.12 26479 BXGC0017455 n.a C28H34O9 KPDOJFFZKAUIOE-ARHCZKNDSA-N CC(=O)O[C@@H]1CC(=O)OC([C@@H]2[C@@]1(C)[C@H]1CC[C@]3([C@@]4([C@@]1(C(=O)C2)C)O[C@H]4C(=O)O[C@@H]3c1ccoc1)C)(C)C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17-,19-,21-,22+,25-,26-,27+,28+/m1/s1 514.22 BXGC0017456 CAMPESTEROL C28H48O CPTCHGRDJMOIJZ-XHTKMIFXSA-N CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC=C(C2)O)C)C)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h13,18-21,23-26,29H,7-12,14-17H2,1-6H3/t19-,20-,21?,23+,24-,25+,26+,27+,28-/m1/s1 (8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 51051617 BXGC0017457 n.a C19H32O8 UUBHXYINEPOWQI-SZAMADJESA-N OC[C@H]1O[C@@H](O[C@]2(C)CCCC([C@]2(O)/C=C/C(=O)C)(C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13+,14-,15-,16+,18-,19-/m1/s1 (E)-4-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one 388.21 23304586 BXGC0017458 tert-O-Methyl byakangelicin C18H20O7 SCGNAXSXMSFZME-UHFFFAOYSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OCC(C(OC)(C)C)O InChI=1S/C18H20O7/c1-18(2,22-4)12(19)9-24-17-15-11(7-8-23-15)14(21-3)10-5-6-13(20)25-16(10)17/h5-8,12,19H,9H2,1-4H3 9-(2-hydroxy-3-methoxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one 348.12 5319537 BXGC0017459 n.a C39H32O14 HKZIBACORRUGAC-VMYDIJRHSA-N Oc1ccc(cc1)C=CC(=O)O[C@H]1[C@@H](OC(=O)C=Cc2ccc(cc2)O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/t20-,33-,36+,38+,39-/m0/s1 724.18 BXGC0017460 2-Isopropyl-1-methoxy-4-methylbenzene C11H16O CVUAHQAQHICPSF-UHFFFAOYSA-N COc1ccc(cc1C(C)C)C InChI=1S/C11H16O/c1-8(2)10-7-9(3)5-6-11(10)12-4/h5-8H,1-4H3 1-methoxy-4-methyl-2-propan-2-ylbenzene 164.12 161716 BXGC0017461 Schismoside C17H26O12 HHDWDLBSGSYIQQ-RHZWLWFHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@](C)(O)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O12/c1-17(25)8-7(10(20)13(17)23)5(14(24)26-2)4-27-15(8)29-16-12(22)11(21)9(19)6(3-18)28-16/h4,6-13,15-16,18-23,25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13+,15+,16+,17+/m1/s1 methyl (1S,4aS,5S,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 422.14 70696679 CHEMBL2048642 BXGC0017462 n.a C20H24O7 HHMGKCVCAMWORU-BVLUOJBOSA-N C/C=C(/C(=O)O[C@@H]1CC2=C3[C@@H]([C@@H]4[C@@H]1[C@@H](C)C(=O)O4)[C@](C[C@@H]3OC2=O)(C)O)\C InChI=1S/C20H24O7/c1-5-8(2)17(21)25-11-6-10-14-12(26-19(10)23)7-20(4,24)15(14)16-13(11)9(3)18(22)27-16/h5,9,11-13,15-16,24H,6-7H2,1-4H3/b8-5+/t9-,11-,12+,13-,15+,16+,20-/m1/s1 376.15 BXGC0017463 Ohioensin F C23H16O6 CJDAIJHZTKDLTJ-VABKMULXSA-N Oc1ccc2c(c1)[C@@H]1Oc3ccccc3[C@@]3([C@H]1c1c2c(O)cc(c1C(=O)C3)O)O InChI=1S/C23H16O6/c24-10-5-6-11-12(7-10)22-21-20-18(11)14(25)8-15(26)19(20)16(27)9-23(21,28)13-3-1-2-4-17(13)29-22/h1-8,21-22,24-26,28H,9H2/t21-,22-,23-/m0/s1 388.09 25033124 50374277 CHEMBL403094 BXGC0017464 n.a C25H30O8 GERKMQPROLJADS-KRLPWGDMSA-N C/C=C(\C(=O)O[C@H]1/C(=C\CC/C(=C\[C@@H]2[C@@H]([C@@H]1OC(=O)/C(=C\C)/C)C(=C)C(=O)O2)/C)/C(=O)O)/C InChI=1S/C25H30O8/c1-7-14(4)23(28)32-20-17(22(26)27)11-9-10-13(3)12-18-19(16(6)25(30)31-18)21(20)33-24(29)15(5)8-2/h7-8,11-12,18-21H,6,9-10H2,1-5H3,(H,26,27)/b13-12-,14-7-,15-8-,17-11+/t18-,19+,20+,21+/m1/s1 458.19 BXGC0017465 n.a C31H52O2 OWVPCCBUUZGWRY-RQDDPAMMSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C InChI=1S/C31H52O2/c1-20(2)21(3)9-10-22(4)26-14-17-31(8)28-12-11-24-19-25(33-23(5)32)13-16-29(24,6)27(28)15-18-30(26,31)7/h15,20-22,24-26,28H,9-14,16-19H2,1-8H3/t21-,22+,24-,25-,26+,28+,29-,30+,31-/m0/s1 456.4 BXGC0017466 n.a C54H88O23 IJYCNXHMGBWEQM-MTDAPLEYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C InChI=1S/C54H88O23/c1-21-29(57)32(60)37(65)45(70-21)75-40-34(62)31(59)25(19-55)72-47(40)76-41-36(64)35(63)39(44(68)69)74-48(41)73-28-13-14-51(6)26(52(28,7)20-56)12-15-54(9)27(51)11-10-23-24-18-49(3,4)43(42(67)50(24,5)16-17-53(23,54)8)77-46-38(66)33(61)30( 1104.57 BXGC0017467 4-[(3S,3aS,6S,6aS)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol C22H26O8 KOWMJRJXZMEZLD-LPINMEDASA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22-/m1/s1 4-[(3S,3aS,6S,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol 418.16 12309695 BXGC0017468 inophyllum B C25H24O5 BXENDTPSKAICGV-LKBUQDJMSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@@H]1C)O)oc(=O)cc3c1ccccc1)(C)C InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21+/m1/s1 404.16 72412 CHEMBL337029 BXGC0017469 2-(2-Hydroxyphenethyl)-5-hydroxychromone C17H14O4 VJJIYNCAKZLESG-UHFFFAOYSA-N Oc1ccccc1CCc1cc(=O)c2c(o1)cccc2O InChI=1S/C17H14O4/c18-13-5-2-1-4-11(13)8-9-12-10-15(20)17-14(19)6-3-7-16(17)21-12/h1-7,10,18-19H,8-9H2 5-hydroxy-2-[2-(2-hydroxyphenyl)ethyl]chromen-4-one 282.09 11822089 CHEMBL479684 BXGC0017470 DAURICHROMENE C C22H30O3 HNSJSAWPTOJTEL-MOAHZESKSA-N C/C(=C\CC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)/C/C=C\C(O)(C)C InChI=1S/C22H30O3/c1-16(8-6-11-21(3,4)24)9-7-12-22(5)13-10-18-19(23)14-17(2)15-20(18)25-22/h6,9-11,13-15,23-24H,7-8,12H2,1-5H3/b11-6-,16-9+/t22-/m1/s1 (2R)-2-[(3E,6Z)-8-hydroxy-4,8-dimethylnona-3,6-dienyl]-2,7-dimethylchromen-5-ol 342.22 10450086 CHEMBL521071 BXGC0017471 Dictamdiol A C15H18O5 XWGNIHFUPLLNBR-QMPIGLIWSA-N O=C1O[C@@H](c2cocc2)[C@]2(C(=C(C)[C@H](CC2)O)[C@H]1O)C InChI=1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12+,13-,15+/m0/s1 (1R,4R,6S,8aR)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one 278.12 24799849 CHEMBL404868 BXGC0017472 5-Ene-methyl-cholate-3-O-beta-D-glucopyranoside C31H50O8 WAQCRPPEESZBBB-ZPDZXIFDSA-N OC[C@H]1O[C@@H](OC2CCC3(C(=CCC4C3CCC3(C4CCC3C(CCC(=O)OC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H50O8/c1-17(5-10-25(33)37-4)21-8-9-22-20-7-6-18-15-19(11-13-30(18,2)23(20)12-14-31(21,22)3)38-29-28(36)27(35)26(34)24(16-32)39-29/h6,17,19-24,26-29,32,34-36H,5,7-16H2,1-4H3/t17?,19?,20?,21?,22?,23?,24-,26-,27+,28-,29-,30?,31?/m1/s1 methyl 4-[10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 550.35 5317043 BXGC0017473 Cyclohexene, (Z)- C11H18O DRWNUSMKXPQONR-TWGQIWQCSA-N CCOC/C=C\C1=CCCCC1 InChI=1S/C11H18O/c1-2-12-10-6-9-11-7-4-3-5-8-11/h6-7,9H,2-5,8,10H2,1H3/b9-6- 1-[(Z)-3-ethoxyprop-1-enyl]cyclohexene 166.14 5358347 BXGC0017474 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene C12H16N2O4 AOJWKPQIUREKNP-UHFFFAOYSA-N O=N(=O)c1c(C)c(N(=O)=O)c(cc1C(C)(C)C)C InChI=1S/C12H16N2O4/c1-7-6-9(12(3,4)5)11(14(17)18)8(2)10(7)13(15)16/h6H,1-5H3 1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene 252.11 126339 BXGC0017475 Naphthopyran der. C15H14O3 ULXYWPKYMYLJBG-UHFFFAOYSA-N O=C1C2=C(OCC(C2)(C)C)C(=O)c2c1cccc2 InChI=1S/C15H14O3/c1-15(2)7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-8-15/h3-6H,7-8H2,1-2H3 3,3-dimethyl-2,4-dihydrobenzo[g]chromene-5,10-dione 242.09 178515 CHEMBL511007 BXGC0017476 n.a C20H34O3 CQAZVEHOHSEEFJ-JINTWNKASA-N OC/C=C(/CC[C@H]1[C@](C)(O)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C=O)\C InChI=1S/C20H34O3/c1-15(9-13-21)6-7-17-19(3)11-5-10-18(2,14-22)16(19)8-12-20(17,4)23/h9,14,16-17,21,23H,5-8,10-13H2,1-4H3/b15-9+/t16-,17-,18-,19-,20-/m1/s1 322.25 BXGC0017477 n.a C50H44O10 TVGXKIINWDVATK-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc2c(c1)Oc1c(O2)ccc(c1)c1coc2c(c1=O)c(O)c(c1c2C=CC(O1)(C)C)CC=C(C)C)C InChI=1S/C50H44O10/c1-25(2)9-13-29-41(51)39-43(53)33(23-55-47(39)31-17-19-49(5,6)59-45(29)31)27-11-15-35-37(21-27)58-38-22-28(12-16-36(38)57-35)34-24-56-48-32-18-20-50(7,8)60-46(32)30(14-10-26(3)4)42(52)40(48)44(34)54/h9-12,15-24,51-52H,13-14H2,1-8H3 804.29 BXGC0017478 Cyclo(L-Leu-L-Ser-) C9H16N2O3 ANLAGVXTPHOKLD-BQBZGAKWSA-N OC[C@@H]1N=C(O)[C@@H](N=C1O)CC(C)C InChI=1S/C9H16N2O3/c1-5(2)3-6-8(13)11-7(4-12)9(14)10-6/h5-7,12H,3-4H2,1-2H3,(H,10,14)(H,11,13)/t6-,7-/m0/s1 (3S,6S)-3-(hydroxymethyl)-6-(2-methylpropyl)piperazine-2,5-dione 200.12 57396597 CHEMBL1957405 BXGC0017479 genkwadaphnin C34H34O10 QKMXESBAFIKRAD-LPHDITAFSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 InChI=1S/C34H34O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,38-39H,1,16H2,2-4H3/t19-,22-,23+,25-,26+,27-,29-,30+,31-,32+, 602.22 124210 BXGC0017480 (?)-Longilene peroxide C30H52O8 QLFRXAKUUDRERJ-BOWISWASSA-N OOC(/C=C/C[C@@]([C@H]1CC[C@@](O1)(C)[C@H]1CC[C@@H](O1)[C@]1(C)CC[C@@H](O1)[C@](C/C=C/C(O)(C)C)(O)C)(O)C)(C)C InChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9+,16-10+/t21-,22-,23-,24-,27+,28+,29+,30+/m1/s1 (E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol 540.37 10896840 CHEMBL64580 BXGC0017481 Angeloylgomisin H C28H36O8 ZSAUXCVJDYCLRS-XSIRQHFTSA-N C/C=C(\C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O)/C InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28-/m0/s1 500.24 26204131 CHEMBL1092320 BXGC0017482 Methyl trans-7-methyljasmonate C14H22O3 OTKPGLYYTBWCFA-NCETYUCASA-N CC/C=C\C[C@@]1(C)[C@@H](CCC1=O)CC(=O)OC InChI=1S/C14H22O3/c1-4-5-6-9-14(2)11(7-8-12(14)15)10-13(16)17-3/h5-6,11H,4,7-10H2,1-3H3/b6-5-/t11-,14-/m0/s1 methyl 2-[(1S,2S)-2-methyl-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate 238.16 101665618 BXGC0017483 3-Ethyl-2,5-Dihydroxycyclohexa-2,5-Diene-1,4-Dione C8H8O4 WJSQCAWGGRFZJK-UHFFFAOYSA-N CCC1=C(O)C(=O)C=C(C1=O)O InChI=1S/C8H8O4/c1-2-4-7(11)5(9)3-6(10)8(4)12/h3,9,12H,2H2,1H3 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione 168.04 821411 CHEMBL222173 BXGC0017484 1,5-Dimethylhex-4-enyl acetate C10H18O2 ZAKWGQOSOHQPJA-VIFPVBQESA-N CC(=CCC[C@@H](OC(=O)C)C)C InChI=1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3/t9-/m0/s1 [(2S)-6-methylhept-5-en-2-yl] acetate 170.13 11263749 BXGC0017485 Gentioflavine C10H11NO3 GLNRAZLQBMAROT-UHFFFAOYSA-N O=CC1=C2CCOC(=O)C2=CNC1C InChI=1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3 6-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde 193.07 442536 BXGC0017486 n.a C12H12O2S PPIGBNGNZIHMKM-QCDZKIFESA-N COC(=O)/C=C\C#CC=C=C=C(SC)C InChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h5,8,10H,1-3H3/b10-8-,11-5- 220.06 BXGC0017487 Taxuspine G C24H34O7 WABUTQVFTQIDOH-YCPIXCPXSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)C(=O)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)O)O InChI=1S/C24H34O7/c1-11-16(27)8-9-24(7)18(11)20(29)15-10-17(28)12(2)19(23(15,5)6)21(30-13(3)25)22(24)31-14(4)26/h15-16,18,20-22,27,29H,1,8-10H2,2-7H3/t15-,16-,18-,20+,21+,22-,24+/m0/s1 434.23 10455595 CHEMBL129309 BXGC0017488 (+)-(8S,8'R)-4-hydroxy-3,3',4',5'-tetramethoxylignan C22H30O5 HDQFIVFINXJTNV-LSDHHAIUSA-N COc1cc(C[C@H]([C@H](Cc2ccc(c(c2)OC)O)C)C)cc(c1OC)OC InChI=1S/C22H30O5/c1-14(9-16-7-8-18(23)19(11-16)24-3)15(2)10-17-12-20(25-4)22(27-6)21(13-17)26-5/h7-8,11-15,23H,9-10H2,1-6H3/t14-,15+/m0/s1 4-[(2S,3R)-2,3-dimethyl-4-(3,4,5-trimethoxyphenyl)butyl]-2-methoxyphenol 374.21 53359577 CHEMBL1812789 BXGC0017489 Oleandomycin C35H61NO12 RZPAKFUAFGMUPI-QESOVKLGSA-N CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C(=O)[C@@]3(C[C@@H]([C@@H]([C@H]2C)O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)C)CO3)C)O[C@H]([C@@H]1O)C InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29 (3R,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione 687.42 72493 234401 CHEMBL606258 BXGC0017490 Telocinobufagin C24H34O5 PBSOJKPTQWWJJD-ZBDZJSKLSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 402.24 259991 CHEMBL463273 BXGC0017491 cis-5-Methyl-2-hexene C7H14 GHBKCPRDHLITSE-PLNGDYQASA-N C/C=C\CC(C)C InChI=1S/C7H14/c1-4-5-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4- (Z)-5-methylhex-2-ene 98.11 5364850 BXGC0017492 Daturilinol C28H38O5 VSAQSLOWFUCUJI-PCFFNNTQSA-N OCC1C(=O)O[C@H]2C[C@]1(C)OCC2C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)C=CC2 InChI=1S/C28H38O5/c1-26-12-11-21-17(8-7-16-5-4-6-24(30)28(16,21)3)19(26)9-10-20(26)18-15-32-27(2)13-23(18)33-25(31)22(27)14-29/h4,6-7,17-23,29H,5,8-15H2,1-3H3/t17?,18?,19?,20?,21?,22?,23-,26-,27-,28-/m0/s1 (1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one 454.27 5316315 BXGC0017493 cornoside C14H20O8 VTVARPTUBCBNJX-UJPOAAIJSA-N OC[C@H]1O[C@@H](OCCC2(O)C=CC(=O)C=C2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m1/s1 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexa-2,5-dien-1-one 316.12 11809239 BXGC0017494 (1S,4R)-4-(2-hydroxypropan-2-yl)-1-methyl-bicyclo[6.3.0]undec-8-en-6-one C15H24O2 OCPMBSGYTVUCJD-IAQYHMDHSA-N O=C1C[C@@H](CC[C@@]2(C(=CCC2)C1)C)C(O)(C)C InChI=1S/C15H24O2/c1-14(2,17)11-6-8-15(3)7-4-5-12(15)10-13(16)9-11/h5,11,17H,4,6-10H2,1-3H3/t11-,15-/m1/s1 (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one 236.18 11031886 BXGC0017495 n.a C17H32NO5 LZVGZPQOSMEHKD-XFDSEBRXSA-N CC[N@@+]12CC[C@@H]([C@H]2[C@@H](CC1)O)COC(=O)[C@]([C@@H](O)C)(C(C)C)O InChI=1S/C17H32NO5/c1-5-18-8-6-13(15(18)14(20)7-9-18)10-23-16(21)17(22,11(2)3)12(4)19/h11-15,19-20,22H,5-10H2,1-4H3/q+1/t12-,13+,14+,15-,17+,18+/m0/s1 330.23 BXGC0017496 Methyl Ferulate C11H12O4 AUJXJFHANFIVKH-GQCTYLIASA-N COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+ methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 208.07 5357283 CHEMBL32969 BXGC0017497 3alpha-Hydroxytanshinone IIA C19H18O4 PTDUBPDLRWKSBQ-CYBMUJFWSA-N O[C@@H]1CCc2c(C1(C)C)ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m1/s1 (7R)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 310.12 14610644 BXGC0017498 Calystegine B2 C7H13NO4 FXFBVZOJVHCEDO-IBISWUOJSA-N O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1 (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol 175.08 124434 DB04658 CGB 36389 CHEMBL526330 BXGC0017499 n.a C57H92O23 RDVAHKVZXPOGFR-GSZLIGNVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@@]3(C)CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)C)C)O)O)O)C)C)[C@@H]([C InChI=1S/C57H92O23/c1-25-20-72-46(36(65)26(25)2)77-42-27(3)74-49(44(41(42)70)75-28(4)61)78-43-37(66)30(63)21-73-48(43)80-50(71)57-16-15-51(5,6)22-55(57,10)34-12-11-32-52(7)17-29(62)45(79-47-40(69)39(68)38(67)31(19-58)76-47)56(23-59,24-60)33(52)13-14-53(32 1144.6 BXGC0017500 norlevorphanol C16H21NO IYNWSQDZXMGGGI-NUEKZKHPSA-N Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)NCC1 InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1 243.16 5463854 CHEMBL3989483 BXGC0017501 4alpha-Methylergostanol C29H52O ATSOHKZZFSOWDR-VGZPODFESA-N CC([C@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C29H52O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-27,30H,8-17H2,1-7H3/t19-,20+,21-,22-,23+,24-,25-,26-,27-,28+,29-/m0/s1 (3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 416.4 101611234 BXGC0017502 Beiwutine C33H45NO12 GPTAWZLFSGYZGC-AKAIBHOKSA-N COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20?,21+,22-,23+,24?,25+,26-,27+,29+, 647.29 118701715 BXGC0017503 4,10-Aromadendranediol C15H26O2 DWNPMJOWAWGIMM-HTKHVQBFSA-N C[C@]1(O)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O InChI=1S/C15H26O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12-,14-,15+/m1/s1 (1aR,4R,4aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol 238.19 14312736 CHEMBL2171208 BXGC0017504 Vindolinine C21H24N2O2 JSLDLCGKZDUQSH-SBDPWIONSA-N COC(=O)[C@@H]1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3N(CC5)CC=C2)cccc1)C InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1 336.18 24148538 CHEMBL1165590 BXGC0017505 2R-hydroxypalmitic acid C16H32O3 JGHSBPIZNUXPLA-OAHLLOKOSA-N CCCCCCCCCCCCCC[C@H](C(=O)O)O InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1 (2R)-2-hydroxyhexadecanoic acid 272.24 11065598 BXGC0017506 AIDS087545 C30H42O8 AKFIXMYXISUTAF-XGISRZLOSA-N OCC1=CC2C3C([C@]3(OC(=O)C(CC)C)[C@@H]([C@H]([C@@]2(C2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C\C)/C)(C)C InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9-/t16?,18-,20?,21?,22?,24-,28-,29-,30-/m1/s1 530.29 6451046 BXGC0017507 Annulatin C16H12O8 XWTLYULBWZQAAZ-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O InChI=1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3 5,7-dihydroxy-3-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 332.05 44259709 BXGC0017508 n.a C30H44O4 DFSIQVYXMRYQGI-HVWHXOJPSA-N O[C@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)C=CC(=O)C2(C)C)[C@H]2[C@@]1(CCC(C2)(C)C)C(=O)O InChI=1S/C30H44O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,11-12,19-21,23,32H,9-10,13-17H2,1-7H3,(H,33,34)/t19-,20-,21-,23-,27-,28+,29+,30+/m0/s1 468.32 BXGC0017509 Cedrol C15H26O SVURIXNDRWRAFU-GWFSLKOKSA-N C[C@@H]1CCC2[C@@]31CC[C@](C(C3)C2(C)C)(C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14+,15+/m1/s1 222.2 44123431 BXGC0017510 Puerarin xyloside C26H28O13 NAAXIGQVODQJOV-PXYOAQHISA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(ccc2c1occ(c2=O)c1ccc(cc1)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1 3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 548.15 21550576 BXGC0017511 n.a C75H56O48 OXYNTHAZHTYEDD-VAZJVBODSA-N O[C@@H]1[C@@H](COC(=O)c2c(cc(c(c2O)O)O)Oc2cc3C(=O)O[C@@H]4[C@@H](COC(=O)c5c(c3c(c2O)O)c(O)c(c(c5)O)O)O[C@H]([C@@H]([C@H]4OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c InChI=1S/C75H56O48/c76-26-1-18(2-27(77)47(26)90)65(103)118-61-56(99)42(115-74(122-69(107)22-9-34(84)51(94)35(85)10-22)63(61)120-67(105)20-5-30(80)49(92)31(81)6-20)16-113-73(111)46-40(15-39(89)54(97)59(46)102)114-41-14-25-45(58(101)55(41)98)44-24(13-38(88) 1724.19 16133860 BXGC0017512 Epsilon-viniferin C28H22O6 FQWLMRXWKZGLFI-HQAJZZHBSA-N Oc1ccc(cc1)/C=C\c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28+/m1/s1 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 454.14 11236373 CHEMBL1224889 BXGC0017513 Terrestrosin K C51H82O24 TVRRDUXJKROMDX-CXLJPAHDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H82O24/c1-19(18-67-46-41(64)37(60)34(57)28(14-52)70-46)5-8-26-20(2)33-27(69-26)12-25-23-7-6-21-11-22(9-10-50(21,3)24(23)13-32(56)51(25,33)4)68-47-43(66)40(63)44(31(17-55)73-47)74-49-45(39(62)36(59)30(16-54)72-49)75-48-42(65)38(61)35(58)29(15-5 1078.52 101707500 BXGC0017514 n.a C23H34O10 ZNMCOJBZEUXWLQ-CXIJGQNYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@](C)(OC(=O)C)[C@H]3[C@@H]([C@@H]4[C@@H]2[C@H](C)C(=O)O4)C(=CC3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H34O10/c1-9-5-6-12-15(9)20-16(10(2)21(29)32-20)13(7-23(12,4)33-11(3)25)30-22-19(28)18(27)17(26)14(8-24)31-22/h5,10,12-20,22,24,26-28H,6-8H2,1-4H3/t10-,12+,13-,14+,15-,16+,17+,18-,19+,20+,22+,23+/m0/s1 470.22 BXGC0017515 (R)-Pinocembrin C15H12O4 URFCJEUYXNAHFI-CYBMUJFWSA-N Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccccc1 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 (2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one 256.07 667544 26666 CHEMBL399249 BXGC0017516 3-(3,4-Dimethoxyphenyl)Propan-1-Ol C11H16O3 ZISWRXJZUKDIOO-UHFFFAOYSA-N OCCCc1ccc(c(c1)OC)OC InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3 3-(3,4-dimethoxyphenyl)propan-1-ol 196.11 77528 CHEMBL2088633 BXGC0017517 J3.614.398C C21H24O13 GOHYIMBLNWLTCR-OACYRQNASA-N COc1cc(O)cc(c1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)OC InChI=1S/C21H24O13/c1-30-12-5-9(22)6-13(31-2)19(12)34-21-18(28)17(27)16(26)14(33-21)7-32-20(29)8-3-10(23)15(25)11(24)4-8/h3-6,14,16-18,21-28H,7H2,1-2H3/t14-,16-,17+,18-,21+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 484.12 25262417 BXGC0017518 n.a C28H40O5 HRDQGQBHRFWIQU-QKSPPNDISA-N CCCC(=O)OC/C/1=C\CCc2coc(c2)C/C(=C/C[C@H](CC1)C(=C)COC(=O)CCC)/C InChI=1S/C28H40O5/c1-5-8-27(29)32-18-22(4)25-14-12-21(3)16-26-17-24(20-31-26)11-7-10-23(13-15-25)19-33-28(30)9-6-2/h10,12,17,20,25H,4-9,11,13-16,18-19H2,1-3H3/b21-12+,23-10-/t25-/m1/s1 456.29 BXGC0017519 Dysidenin C17H23Cl6N3O2S BFVRAKVNXYQMID-BJDJZHNGSA-N OC(=N[C@H](c1nccs1)C)[C@@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1 (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide 542.96 10007601 50221405 CHEMBL391079 BXGC0017520 n.a C22H25NO3 SDZYQQIPDOLYGT-GVUUNMLASA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]23C1=CC(=O)[C@@H]3[C@@H](N(C2=O)C)C)C InChI=1S/C22H25NO3/c1-12-19-18(25)11-17-15-5-4-13-10-14(24)6-8-21(13,2)16(15)7-9-22(17,19)20(26)23(12)3/h6,8,10-12,15-16,19H,4-5,7,9H2,1-3H3/t12-,15+,16-,19-,21-,22+/m0/s1 351.18 BXGC0017521 Leopersin D C20H30O5 VXIXIHJLRHFDIK-SMBUSNGSSA-N O=C1OC[C@]2(C1)CC[C@@]1(O2)[C@H](C)[C@@H](O)C(=O)[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12,14,16,22H,5-11H2,1-4H3/t12-,14-,16+,18+,19-,20-/m1/s1 350.21 10712843 BXGC0017522 n.a C31H44O5 GSOQDUALHDCWOK-DBQMAJNHSA-N CC(=O)Oc1cc2C[C@@H]3[C@](Oc2c(c1)C)(C)CC[C@@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C InChI=1S/C31H44O5/c1-18-15-22(34-19(2)32)16-21-17-25-30(7)12-9-23-28(4,5)26(35-20(3)33)11-13-29(23,6)24(30)10-14-31(25,8)36-27(18)21/h15-16,23-26H,9-14,17H2,1-8H3/t23-,24-,25-,26-,29-,30+,31-/m0/s1 496.32 BXGC0017523 ginkgolide A C20H24O9 FPUXKXIZEIDQKW-FTFMYPOGSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)C[C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15?,17?,18?,19-,20-/m1/s1 408.14 78358336 BXGC0017524 Trimethylamine, - C4H11NOS LSFFXMCJKHTWMT-UHFFFAOYSA-N CN(CS(=O)C)C InChI=1S/C4H11NOS/c1-5(2)4-7(3)6/h4H2,1-3H3 N,N-dimethyl-1-methylsulfinylmethanamine 121.06 22084557 BXGC0017525 Methyl vaccenate C19H36O2 PVVODBCDJBGMJL-HJWRWDBZSA-N CCCCCC/C=C\CCCCCCCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8- methyl (Z)-octadec-11-enoate 296.27 5364505 BXGC0017526 methyl furan-3-carboxylate C6H6O3 ZKHQSQYLKSSYIP-UHFFFAOYSA-N COC(=O)c1cocc1 InChI=1S/C6H6O3/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3 methyl furan-3-carboxylate 126.03 14918 BXGC0017527 Pisiferal C20H28O2 YPWYNONCSGZEQQ-ICSRJNTNSA-N O=C[C@@]12CCCC([C@@H]2CCc2c1cc(O)c(c2)C(C)C)(C)C InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,20-/m0/s1 (4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde 300.21 13785026 CHEMBL2385624 BXGC0017528 14alpha-Methylcholest-8-en-3beta-ol C28H48O CYEADWAQMXQSDD-HSKPTPBYSA-N CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CCC2[C@]1(C)CC[C@@H](C2)O)C)C)C InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-23,29H,7-18H2,1-6H3/t20-,21?,22+,23-,26+,27-,28+/m1/s1 (3S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 400.37 102059190 BXGC0017529 n.a C32H44O14 JNAKVYPKCFIWHI-NOGJPWOSSA-N OC[C@]1(C)[C@H]2C[C@@H](C(=C1[C@@H](OC(=O)C)/C(=C(/C)\[C@H](C[C@@H](/C(=C/[C@@H]2OC(=O)C)/COC(=O)C)O)OC(=O)C)/OC(=O)C)C)OC(=O)C InChI=1S/C32H44O14/c1-15-26(42-18(4)35)11-24-28(44-20(6)37)10-23(13-41-17(3)34)25(40)12-27(43-19(5)36)16(2)30(45-21(7)38)31(46-22(8)39)29(15)32(24,9)14-33/h10,24-28,31,33,40H,11-14H2,1-9H3/b23-10+,30-16+/t24-,25-,26-,27-,28-,31+,32+/m0/s1 652.27 BXGC0017530 Procyanidin B2 C30H26O12 XFZJEEAOWLFHDH-DQPHOHOGSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m0/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 442677 BXGC0017531 Octyl docosanoate C30H60O2 MWSXIWIELAIOBE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC InChI=1S/C30H60O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30(31)32-29-27-25-10-8-6-4-2/h3-29H2,1-2H3 octyl docosanoate 452.46 80081 BXGC0017532 2'-deoxyadenosine C10H13N5O3 OLXZPDWKRNYJJZ-XVMARJQXSA-N OC[C@H]1O[C@@H](C[C@@H]1O)n1cnc2c1ncnc2N InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7-/m0/s1 (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 251.1 12800099 BXGC0017533 n.a C34H42N2O7 MPPCENBEKXDXSB-WGEPZXCHSA-N CC(C[C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](Cc2ccc(cc2)O)N=C(/C=C/C[C@H](OC1=O)[C@@H](/C=C/c1ccccc1)C)O)C InChI=1S/C34H42N2O7/c1-22(2)19-30-34(41)42-29(23(3)13-14-25-9-6-5-7-10-25)11-8-12-31(38)36-28(20-26-15-17-27(37)18-16-26)32(39)35-21-24(4)33(40)43-30/h5-10,12-18,22-24,28-30,37H,11,19-21H2,1-4H3,(H,35,39)(H,36,38)/b12-8+,14-13+/t23-,24-,28-,29+,30+/m1/s1 (3S,6R,10R,13E,16S)-10-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 590.3 10769731 BXGC0017534 Laurene C15H20 HEVGGTGPGPKZHF-DZGCQCFKSA-N C[C@H]1C(=C)CC[C@@]1(C)c1ccc(cc1)C InChI=1S/C15H20/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5-8,13H,2,9-10H2,1,3-4H3/t13-,15+/m0/s1 1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-4-methylbenzene 200.16 11790230 BXGC0017535 Chamalignolid C19H18O6 JJBONXYTPRSQOP-UONOGXRCSA-N O=C1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc(c(c1)O)O InChI=1S/C19H18O6/c20-15-3-1-11(7-16(15)21)5-13-9-23-19(22)14(13)6-12-2-4-17-18(8-12)25-10-24-17/h1-4,7-8,13-14,20-21H,5-6,9-10H2/t13-,14+/m0/s1 (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one 342.11 11782821 BXGC0017536 n.a C16H12N2O3 TUAGKYNOMTVKAV-UHFFFAOYSA-N COc1cccc2c1c1ccnc3c1n2c(=O)c(c3)OC InChI=1S/C16H12N2O3/c1-20-12-5-3-4-11-14(12)9-6-7-17-10-8-13(21-2)16(19)18(11)15(9)10/h3-8H,1-2H3 280.08 BXGC0017537 n.a C21H26O6 YNGLXZUKGYZCFL-HVSHFNCVSA-N CCO[C@@]12/C=C(/C)\C[C@@H]([C@@H]3[C@@H]([C@@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21+/m0/s1 374.17 BXGC0017538 naringin C27H32O14 DFPMSGMNTNDNHN-CSBXLKJISA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)C([C@@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10?,16?,18?,20-,21+,22-,23+,24?,25?,26-,27+/m0/s1 7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 580.18 45933923 BXGC0017539 yibeinoside B C33H53NO7 BSSXNTZKMOAXRA-MXXYQIINSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)C(=O)C[C@@H]2[C@@H]3C[C@@H]3[C@H]2CC[C@@H]2[C@H]3CN3C[C@@H](C)CC[C@H]3[C@@H]2C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23+,24-,25+,26-,28+,29+,30-,31+,32+ 575.38 192465 CHEMBL4129894 BXGC0017540 n.a C25H44O12 JPFKTKCDYZBLOK-UWKAYAFWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3CC(=C(C(C3)(C)C)CC[C@@H](O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H44O12/c1-11-7-13(8-25(3,4)14(11)6-5-12(2)27)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h12-13,15-24,26-33H,5-10H2,1-4H3/t12-,13+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24+/m0/s1 536.28 124576957 BXGC0017541 Mansonone F C15H12O3 WSRLWSPFIOAYST-UHFFFAOYSA-N CC1=C2OC=C(c3c2c(C(=O)C1=O)c(C)cc3)C InChI=1S/C15H12O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-6H,1-3H3 240.08 94304 CHEMBL197655 BXGC0017542 (2E)-2-Benzylideneoctanal C15H20O GUUHFMWKWLOQMM-NTCAYCPXSA-N CCCCCC/C(=C\c1ccccc1)/C=O InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+ (2E)-2-benzylideneoctanal 216.15 1550884 CHEMBL1449245 BXGC0017543 n.a C44H52N8O10 PCOXSOQWQVRJCH-ZRLVXKIISA-N CNc1ccc(cc1)C[C@H]1C(=O)N2CCC(=O)C[C@@H]2C(=N[C@@H](C(=O)O[C@H]([C@@H](C(=N[C@H](C(=O)N2[C@@H](C(=O)N1C)CCC2)CC)O)N=C(c1ncccc1O)O)C)c1ccccc1)O InChI=1S/C44H52N8O10/c1-5-30-41(58)51-21-10-13-31(51)42(59)50(4)33(23-26-15-17-28(45-3)18-16-26)43(60)52-22-19-29(53)24-32(52)38(55)49-36(27-11-7-6-8-12-27)44(61)62-25(2)35(39(56)47-30)48-40(57)37-34(54)14-9-20-46-37/h6-9,11-12,14-18,20,25,30-33,35-36,45, 852.38 BXGC0017544 2-Isopropyl-3-acetoxy-5-methyl-2,5-cyclohexadiene-1,4-dione C12H14O4 VGIKIXGNPGVZPT-UHFFFAOYSA-N CC(=O)OC1=C(C(C)C)C(=O)C=C(C1=O)C InChI=1S/C12H14O4/c1-6(2)10-9(14)5-7(3)11(15)12(10)16-8(4)13/h5-6H,1-4H3 (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate 222.09 14287135 BXGC0017545 oridonin C20H28O6 SDHTXBWLVGWJFT-ATGZISJRSA-N C=C1C2CCC3C(C1=O)([C@H]2O)[C@]1(O)OCC23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11?,12-,13+,15-,16-,18?,19?,20+/m0/s1 364.19 457846 BXGC0017546 3,4-dihydroxybutanoic acid C4H8O4 DZAIOXUZHHTJKN-UHFFFAOYSA-N OCC(CC(=O)O)O InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8) 3,4-dihydroxybutanoic acid 120.04 150929 BXGC0017547 LLD-3 C41H54O15 PGUFYOHQERCXID-BGKFFRIMSA-N COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1([C@@]2(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]2([C@H]1CC[C@@]1([C@@H]2[C@H](OC(=O)C)[C@H](OC(=O)C)[C@]2([C@H]1C=CC(=C)O[C@@H]2C)COC(=O)C)C)C)O InChI=1S/C41H54O15/c1-19-17-40(48)28-15-16-36(9)27-14-13-20(2)51-21(3)39(27,18-50-22(4)42)32(53-24(6)44)29(52-23(5)43)30(36)37(28,10)33(54-25(7)45)34(55-26(8)46)38(40,11)41(31(19)56-41)35(47)49-12/h13-14,21,27-34,48H,1-2,15-18H2,3-12H3/t21-,27+,28-,29+,30 786.35 101470671 BXGC0017548 Biondinin B C22H28O7 YHXRGUWLQJECEW-UHFFFAOYSA-N OCC1C(COC1c1ccc(c(c1)OC)OC)C(c1ccc(c(c1)OC)OC)O InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3 (3,4-dimethoxyphenyl)-[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol 404.18 16637732 BXGC0017549 (-)-Caryophyllene Oxide C15H24O NVEQFIOZRFFVFW-RGCMKSIDSA-N C=C1CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1 220.18 1742210 50241720 CHEMBL508894 BXGC0017550 n.a C16H18O9 GYFFKZTYYAFCTR-NCZKRNLISA-N O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1 354.1 BXGC0017551 Orizabin C19H26O7 RHVYFOFKEZHFKR-GIKWLFIVSA-N O=C(C(C)C)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)(/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1 366.17 5281491 BXGC0017552 n.a C26H35ClO10 HONCJSMMDBFKAX-XDIZXXIHSA-N CC(=O)O[C@H]1CCC(=C)[C@H](Cl)[C@H]2[C@@]([C@H]([C@@H]3[C@]1(C)[C@H](CC[C@@]13OC1)OC(=O)C)OC(=O)C)(O)[C@@H](C)C(=O)O2 InChI=1S/C26H35ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h13,17-22,32H,1,7-11H2,2-6H3/t13-,17-,18-,19-,20+,21-,22-,24-,25+,26-/m0/s1 542.19 11180285 BXGC0017553 Pteryxin C21H22O7 LYUZYPKZQDYMEE-BDWBDONCSA-N C/C=C(/C(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)\C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19+/m0/s1 [(9R,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate 386.14 6861381 BXGC0017554 dimethoxyquercetin C17H14O9 KSJBARLBEFNDQZ-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O InChI=1S/C17H14O9/c1-24-16-11(21)9-10(20)12(22)14(6-3-4-7(18)8(19)5-6)26-15(9)17(25-2)13(16)23/h3-5,18-19,21-23H,1-2H3 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-dimethoxychromen-4-one 362.06 14483219 BXGC0017555 3beta,23-Dihydroxyurs-12,19-diene-28-oic acid beta-D-glucopyranosyl ester C36H56O9 RSOHUYFQKASAML-YUYYATAMSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,22-30,37-42H,8-18H2,1-6H3/t22-,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate 632.39 76323251 CHEMBL2269903 BXGC0017556 artabotrine C20H23NO4 QELDJEKNFOQJOY-UHFFFAOYSA-N COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-ol 341.16 48704 CHEMBL4296916 BXGC0017557 gamma-solamargine C33H53NO7 XMLLJGHZPHTUKK-KJNRMUPVSA-N OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3(C4C[C@H]4C3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23?,24+,25-,26?,27-,28+,29-,30+,31+,32+,33-/ 575.38 102515426 BXGC0017558 2,3,4,5-Tetrabromo-6-(3,5-Dibromo-2-Hydroxyphenoxy)Phenol C12H4Br6O3 OMYZFHYKAPRFFQ-UHFFFAOYSA-N Brc1cc(Oc2c(O)c(Br)c(c(c2Br)Br)Br)c(c(c1)Br)O InChI=1S/C12H4Br6O3/c13-3-1-4(14)10(19)5(2-3)21-12-9(18)7(16)6(15)8(17)11(12)20/h1-2,19-20H 2,3,4,5-tetrabromo-6-(3,5-dibromo-2-hydroxyphenoxy)phenol 669.53 339231 50135851 CHEMBL150098 BXGC0017559 Iraldeine C13H20O UZFLPKAIBPNNCA-ABZNLYFFSA-N CC(=O)/C=C/[C@@H]1C(=CCCC1(C)C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m1/s1 (E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one 192.15 638013 BXGC0017560 n.a C29H40O10 MZUKFJRNNJXADZ-NBEHEQKNSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)O)C)C InChI=1S/C29H40O10/c1-14-7-22(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)24(15-8-23(33)36-12-15)19(31)10-28(18,26)34/h8,13-14,16-22,24-25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22+,24+,25+,26-,27-,28+,29 548.26 10415112 BXGC0017561 Arteannuin B C15H22O5 BLUAFEHZUWYNDE-YSUSSWRZSA-N O=C1O[C@@H]2O[C@@]3(C)CCC4[C@]2(C([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11?,13-,14-,15-/m1/s1 282.15 44202131 BXGC0017562 n.a C22H30O5 GZLQBGSKQMKJPQ-VQLWEPJQSA-N CC(=O)O[C@H]1CC[C@]2(C)O[C@H]2C[C@H]2[C@H](C/C(=C/CCC1=C)/C)OC(=O)C2=C InChI=1S/C22H30O5/c1-13-7-6-8-14(2)18(25-16(4)23)9-10-22(5)20(27-22)12-17-15(3)21(24)26-19(17)11-13/h7,17-20H,2-3,6,8-12H2,1,4-5H3/b13-7+/t17-,18+,19+,20+,22+/m1/s1 374.21 BXGC0017563 diphylloside B C38H48O19 ABEPLDYBWOKMCT-KUBBBFTRSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-37-31(50)28(47)25(44)21(12-39)54-37)11-19(41)22-26(45)34(32(55-33(18)22)16-6-8-17(40)9-7-16)56-38-35(29(48)24(43)15(4)52-38)57-36-30(49)27(46)23(42)14(3)51-36/h5-9,11,14-15,21,23-25,27-31,35-44,46-50H,10,12H2,1-4H3 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 808.28 25087702 BXGC0017564 n.a C48H84N2O17 VFMCQWHSZUWDKN-MGLQBNBWSA-N CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC(=O)C)OC(=O)C)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)[C@@](C[C@H](C(=O)[C@@H]([C@H](C1(C)C)O)O)C)(C)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O InChI=1S/C48H84N2O17/c1-18-33-46(10,11)41(57)39(56)36(53)23(2)21-47(12,67-34-20-32(50(16)17)37(54)27(6)60-34)42(65-45-38(55)31(49(14)15)19-24(3)59-45)25(4)40(26(5)44(58)63-33)64-35-22-48(13,66-30(9)52)43(28(7)61-35)62-29(8)51/h23-28,31-35,37-43,45,54-57H, 960.58 BXGC0017565 apiin C26H28O14 NTDLXWMIWOECHG-MFMSCHSJSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@@H]1O)(O)CO InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23-,24-,25+,26-/m1/s1 7-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 564.15 16211399 BXGC0017566 Pinusolide C21H30O4 WTKBZJAWPZXKJU-MZZRDLGESA-N COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)C2CCC1=CCOC1=O)C InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16?,17?,20-,21+/m1/s1 methyl (1S,4aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 346.21 10427744 BXGC0017567 n.a C6H12O6 CDAISMWEOUEBRE-SHFUYGGZSA-N O[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1 180.06 CHEMBL3976780 BXGC0017568 beta-Amyrin palmitate C46H80O2 VFSRKCNYYCXRGI-OSSYFQCISA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36-,37?,38?,39-,43+,44-,45+,46+/m0/s1 [(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate 664.62 10032370 BXGC0017569 isotalatizidine C23H37NO5 RBSZCNOWHDHRFZ-VHNKBEDGSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1 407.27 11452543 BXGC0017570 isoarctigenin C21H24O6 NWFYESYCEQICQP-JKSUJKDBSA-N COc1cc(ccc1OC)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O InChI=1S/C21H24O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-15(12-27-21(16)23)8-13-4-6-17(22)19(10-13)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 (3R,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 372.16 11164637 BXGC0017571 n.a C11H17N3O5 XKPWNEDMIHIMHY-UTDLPTRGSA-O [NH2+]=C1N[C@@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@@H]([C@@H](C2)C)OC(=O)[C@H]3O InChI=1S/C11H17N3O5/c1-3-2-4-8(17)13-10(12)14-11(4)6(15)5(3)19-9(18)7(11)16/h3-8,15-17H,2H2,1H3,(H3,12,13,14)/p+1/t3-,4-,5-,6-,7-,8+,11-/m1/s1 272.12 BXGC0017572 n.a C23H28O8 AVXBWZLPMWIFHX-UHFFFAOYSA-N CCC(=O)C1=C(O)C(C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)CC)O)(C)C)O)(C)C InChI=1S/C23H28O8/c1-7-12(24)14-16(26)10(18(28)22(3,4)20(14)30)9-11-17(27)15(13(25)8-2)21(31)23(5,6)19(11)29/h28-31H,7-9H2,1-6H3 432.18 CHEMBL484218 BXGC0017573 Mimengoside E C54H88O22 NWQQCEBYZYQXIQ-MXADEGCQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3=CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18- (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R) 1088.58 44566640 CHEMBL501564 BXGC0017574 Mimoside C14H20N2O9 YPZZVPSBAOOJGU-SNXQMOOZSA-N OC[C@H]1O[C@@H](Oc2cn(ccc2=O)CC(C(=O)O)N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20N2O9/c15-6(13(22)23)3-16-2-1-7(18)8(4-16)24-14-12(21)11(20)10(19)9(5-17)25-14/h1-2,4,6,9-12,14,17,19-21H,3,5,15H2,(H,22,23)/t6?,9-,10-,11+,12-,14-/m1/s1 2-amino-3-[4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-1-yl]propanoic acid 360.12 5319840 BXGC0017575 RA-XXIV C42H51N7O10 YICIGXQVVJHRDG-YQPHQQCRSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)CCC(=N)O)O)C)O)ccc3O)O InChI=1S/C42H51N7O10/c1-23-37(52)46-30(16-18-36(43)51)41(56)47(3)31(19-25-7-12-28(58-6)13-8-25)39(54)45-24(2)40(55)49(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)50)21-32(38(53)44-23)48(4)42(33)57/h7-15,17,22-24,30-33,50H,16,18-21H2,1-6H3,(H2,43,5 813.37 24881308 CHEMBL1288989 BXGC0017576 Acetyl subproside II C49H78O20 LSUHLQPBYGDEQL-FFNBVSDCSA-N OC[C@@]1(C)C[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@]2([C@@H]([C@@H]1O)OC(=O)C)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H]([C@]1(C)CO)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C49H78O20/c1-21-29(54)31(56)34(59)41(64-21)68-36-30(55)25(53)18-63-42(36)69-37-33(58)32(57)35(40(61)62)67-43(37)66-28-12-13-46(5)26(47(28,6)20-51)11-14-49(8)27(46)10-9-23-24-17-44(3,19-50)38(60)39(65-22(2)52)45(24,4)15-16-48(23,49)7/h9,21,24-39,4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-9-acetyloxy-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4 986.51 11158973 BXGC0017577 rhododendrol C10H14O2 SFUCGABQOMYVJW-MRVPVSSYSA-N C[C@H](CCc1ccc(cc1)O)O InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m1/s1 4-[(3R)-3-hydroxybutyl]phenol 166.1 919205 CHEMBL1086681 BXGC0017578 n.a C20H18O13 SYWMLYSEFOKNQT-JZSYTWEISA-N OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1c2c(O)c(c(c1)O)O InChI=1S/C20H18O13/c21-4-10-14(27)17(32-19(29)5-1-7(22)12(25)8(23)2-5)18-16(31-10)11-6(20(30)33-18)3-9(24)13(26)15(11)28/h1-3,10,14,16-18,21-28H,4H2/t10-,14-,16+,17+,18+/m1/s1 466.07 BXGC0017579 n.a C30H36O6 ZKXNHDOOHYNYTO-DEOSSOPVSA-N CC(=CCc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CCC(O1)(C)C)CCC=C(C)C InChI=1S/C30H36O6/c1-17(2)7-6-8-18(3)9-10-20-19(11-12-22(31)28(20)33)24-15-23(32)27-26(35-24)16-25-21(29(27)34)13-14-30(4,5)36-25/h7,9,11-12,16,24,31,33-34H,6,8,10,13-15H2,1-5H3/t24-/m0/s1 492.25 BXGC0017580 n.a C47H74O19 JCVPZBJISNEYCM-DFPIOUJNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@H]3C2=CCOC2=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O19/c1-20-40(64-35-17-30(50)41(21(2)60-35)65-36-18-31(51)42(22(3)61-36)66-44-39(55)38(54)37(53)32(19-48)63-44)29(49)16-34(59-20)62-24-8-11-45(4)23(14-24)6-7-27-28(45)15-33(52)46(5)26(9-12-47(27,46)57)25-10-13-58-43(25)56/h10,20-24,26-42,44, 942.48 BXGC0017581 Lambertianic acid C20H28O3 ZQHJXKYYELWEOK-CUDHKJQZSA-N C=C1CC[C@@H]2[C@]([C@H]1CCc1cocc1)(C)CCC[C@]2(C)C(=O)O InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 316.2 11869599 CHEMBL463690 BXGC0017582 cochliomycin A C22H28O7 JMSMAQNHTBWNAJ-PRPVSCSDSA-N COc1cc2/C=C/C[C@H](O)[C@@H]3OC(O[C@H]3/C=C/C[C@@H](OC(=O)c2c(c1)O)C)(C)C InChI=1S/C22H28O7/c1-13-7-5-10-18-20(29-22(2,3)28-18)16(23)9-6-8-14-11-15(26-4)12-17(24)19(14)21(25)27-13/h5-6,8,10-13,16,18,20,23-24H,7,9H2,1-4H3/b8-6+,10-5+/t13-,16-,18-,20-/m0/s1 404.18 52952745 BXGC0017583 farnesiferol A C24H30O4 FCWYNTDTQPCVPG-WTMJVXIESA-N C=C1CC[C@H]2[C@@]([C@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@H](C2(C)C)O InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21+,24-/m0/s1 7-[[(1S,4aS,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one 382.21 7067262 CHEMBL1078138 BXGC0017584 n.a C32H22O9 HVUHXNVQSAMKTQ-UHFFFAOYSA-N COc1cc(Oc2cc(OC)c3c(c2)C(=O)c2c(C3=O)c(O)cc(c2)C)cc2c1C(=O)c1c(C2=O)cc(cc1O)C InChI=1S/C32H22O9/c1-13-5-17-25(21(33)7-13)31(37)27-19(29(17)35)9-15(11-23(27)39-3)41-16-10-20-28(24(12-16)40-4)32(38)26-18(30(20)36)6-14(2)8-22(26)34/h5-12,33-34H,1-4H3 1-hydroxy-6-(5-hydroxy-4-methoxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-8-methoxy-3-methylanthracene-9,10-dione 550.13 53309223 BXGC0017585 Sanggenon F C20H18O6 NQLFKRRSBSAFQZ-UHFFFAOYSA-N Oc1cc2OC(CC(=O)c2c(c1)O)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(19(12)24)16-9-14(23)18-13(22)7-10(21)8-17(18)25-16/h3-8,16,21-22,24H,9H2,1-2H3 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one 354.11 42608038 BXGC0017586 n.a C20H32 DMHADBQKVWXPPM-ABYLXWMUSA-N C/C/1=C/CC/C(=C/C/C=C(\C=CC(CC1)C(C)C)/C)/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12?,17-8+,18-10-,19-11- (3Z,6E,10Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 272.25 BXGC0017587 2,6,6-Trimethyl-2beta-[2-[(S)-[(12-hydroxyabieta-8,11,13-triene-6alpha,7beta-diyl)bisoxy]methyl]-4-isopropyl-5-hydroxyphenyl]cyclohexane-1alpha-carbaldehyde C40H56O5 MWDFPCUZRNPYPD-PDPGQQONSA-N O=C[C@H]1C(C)(C)CCC[C@]1(C)c1cc(O)c(cc1[C@H]1O[C@H]2[C@H](O1)c1cc(C(C)C)c(cc1[C@@]1([C@@H]2C(C)(C)CCC1)C)O)C(C)C InChI=1S/C40H56O5/c1-22(2)24-17-26-28(19-30(24)42)40(10)16-12-14-38(7,8)35(40)34-33(26)44-36(45-34)27-18-25(23(3)4)31(43)20-29(27)39(9)15-11-13-37(5,6)32(39)21-41/h17-23,32-36,42-43H,11-16H2,1-10H3/t32-,33+,34-,35-,36+,39+,40+/m0/s1 (1S,2S)-2-[2-[(2S,3aR,7bS,11aS,11bR)-6-hydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-propan-2-ylphenyl]-2,6,6-trimethylcyclohexane-1-carbaldehyde 616.41 15346573 BXGC0017588 (3R)-5,5',7-Trihydroxy-2',2'-dimethyl-3,6'-bi[2H-1-benzopyran]-4(3H)-one C20H18O6 JNDPLDZUOFZXIG-ZDUSSCGKSA-N Oc1cc(O)c2c(c1)OC[C@H](C2=O)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-8,13,21-23H,9H2,1-2H3/t13-/m0/s1 (3R)-5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one 354.11 101821354 BXGC0017589 p-Tolyl-methyl carbinol diferuloyl methane C30H30O7 QFVCWQNGOCGQJL-YCRUPXPOSA-N COc1cc(/C=C/C(=O)C(C(Cc2ccc(cc2)C)O)C(=O)/C=C\c2ccc(c(c2)OC)O)ccc1O InChI=1S/C30H30O7/c1-19-4-6-20(7-5-19)16-27(35)30(25(33)14-10-21-8-12-23(31)28(17-21)36-2)26(34)15-11-22-9-13-24(32)29(18-22)37-3/h4-15,17-18,27,30-32,35H,16H2,1-3H3/b14-10-,15-11+ (1Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione 502.2 5321967 BXGC0017590 Altissimacoumarin F C21H26O7 INDVJVFRQZLXKM-XJOINEQPSA-N COc1cc2ccc(=O)oc2c(c1OC[C@@H]([C@H]([C@@H]1O[C@H]1C=C(C)C)C)O)OC InChI=1S/C21H26O7/c1-11(2)8-16-18(27-16)12(3)14(22)10-26-20-15(24-4)9-13-6-7-17(23)28-19(13)21(20)25-5/h6-9,12,14,16,18,22H,10H2,1-5H3/t12-,14+,16+,18+/m1/s1 7-[(2R,3R)-2-hydroxy-3-[(2S,3S)-3-(2-methylprop-1-enyl)oxiran-2-yl]butoxy]-6,8-dimethoxychromen-2-one 390.17 60201876 CHEMBL2071528 BXGC0017591 ardisiacrispin A C52H84O22 JXTOWLUQSHIIDP-VKKSEJOZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O) InChI=1S/C52H84O22/c1-46(2)27-7-11-49(5)28(8-12-52-29-15-47(3,21-55)13-14-51(29,22-68-52)30(57)16-50(49,52)6)48(27,4)10-9-31(46)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)1 1060.55 10328746 CHEMBL500261 BXGC0017592 n.a C3H6O2S2 MVXFWIGJTYCCIF-NOWQDGDBSA-N O[C@@H]1C[S@@](=O)SC1 InChI=1S/C3H6O2S2/c4-3-1-6-7(5)2-3/h3-4H,1-2H2/t3-,7-/m0/s1 137.98 BXGC0017593 Laxogenin C27H42O4 WOJKRRDDERNLBU-YXQWTSKDSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)C1CC(=O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15-,16+,17+,18?,19+,20+,21-,23+,24+,25-,26+,27-/m1/s1 430.31 11743436 BXGC0017594 rabdoinflexin B C20H30O5 CUJHFFISDMEILV-PIBILOFFSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C)O InChI=1S/C20H30O5/c1-9-10-7-11(21)15-19(4)12(18(2,3)6-5-13(19)22)8-14(23)20(15,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+,15-,17+,19-,20+/m0/s1 350.21 14466855 CHEMBL550840 BXGC0017595 Lusianthridin C15H14O3 RDKDIPDDUFMMMT-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCc1c2ccc(c1)O InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3 7-methoxy-9,10-dihydrophenanthrene-2,5-diol 242.09 442702 246496 CHEMBL254187 BXGC0017596 Jatrorrhizine C20H19NO4 MXTLAHSTUOXGQF-UHFFFAOYSA-O COC1=CC2=c3cc4ccc(c(c4c[n+]3CCC2=CC1=O)OC)OC InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol 338.14 72323 50226670 CHEMBL251055 BXGC0017597 bauerenol C30H50O TZVDWGXUGGUMCE-JVHXOXOBSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(CC2)C)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21+,23+,24+,25-,27-,28-,29-,30+/m1/s1 (3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol 426.39 111220 BXGC0017598 Norpristane C18H38 LBWPYRZGHYVSEL-UHFFFAOYSA-N CCCCCC(CCCC(CCCC(C)C)C)C InChI=1S/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3 2,6,10-trimethylpentadecane 254.3 19775 BXGC0017599 n.a C38H38O16 LYWOIRXBEDUAPM-CMDKCIDSSA-N CC(=O)OC[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@@H]([C@@H]1OC(=O)C)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@@H]([C@@H]([C@@]1(O2)COC(=O)C)OC(=O)C)C InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/ 750.22 BXGC0017600 n.a C31H52O XTLWNMXYCHABQH-UZUZGVRPSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@]2(C)CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C InChI=1S/C31H52O/c1-25(2)16-17-27(5)18-19-28(6)21(22(27)20-25)10-14-31(9)29(7)13-12-24(32)26(3,4)23(29)11-15-30(28,31)8/h20-21,23-24,32H,10-19H2,1-9H3/t21-,23+,24+,27-,28-,29+,30+,31-/m1/s1 440.4 BXGC0017601 Isotachioside C13H18O8 LWEHRPZXRYZMDC-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 302.1 15098566 BXGC0017602 Lespeflorin B4 C30H36O6 HPUMCKZHBQPWBN-URLMMPGGSA-N CC(=CCc1c2O[C@H](c3ccc(c(c3)CC=C(C)C)O)[C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)C InChI=1S/C30H36O6/c1-16(2)7-10-19-15-20(11-14-23(19)31)29-28(35)27(34)24-26(33)21(12-8-17(3)4)25(32)22(30(24)36-29)13-9-18(5)6/h7-9,11,14-15,28-29,31-33,35H,10,12-13H2,1-6H3/t28-,29+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 492.25 25243248 CHEMBL562301 BXGC0017603 Dihydroskullcapflavone C17H16O6 BTVSNVKVWQGSKK-ZDUSSCGKSA-N COc1c(OC)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O InChI=1S/C17H16O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-6,8,13,18,20H,7H2,1-2H3/t13-/m0/s1 (2S)-5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-2,3-dihydrochromen-4-one 316.09 12098358 BXGC0017604 n.a C20H26O6 AFXFTKGOFINZCJ-SASXRNCOSA-N CC[C@H](C(=O)O[C@H]1CC(=C2[C@]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)(O)C(=CC2=O)C)C)C InChI=1S/C20H26O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h8-9,12,14-15,17,24H,6-7H2,1-5H3/t9-,12+,14+,15-,17+,20-/m1/s1 362.17 BXGC0017605 n.a C32H44O7 GKQDCRVVJYVECB-LKUYUNCQSA-N CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](OC(=O)C)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(35)39-28-19(2)17-31-20(3)15-24-26(30(24,5)6)23(27(31)36)16-22(18-33)29(32(28,31)37)38-21(4)34/h11-14,16-17,20,23-24,26,28-29,33,37H,7-10,15,18H2,1-6H3/b12-11-,14-13+/t20-,23+,24-,26+,28+,29-,31+,32-/m1/s1 540.31 21588199 CHEMBL443672 BXGC0017606 n.a C12H8O4 JTVCHHJMCONHTC-UHFFFAOYSA-N O=c1ccc2c(o1)c(O)c1c(c2)CC=CO1 InChI=1S/C12H8O4/c13-9-4-3-8-6-7-2-1-5-15-11(7)10(14)12(8)16-9/h1,3-6,14H,2H2 10-hydroxy-6H-pyrano[3,2-g]chromen-2-one 216.04 324957 BXGC0017607 cyperene C15H24 RTBLDXVIGWSICW-JMSVASOKSA-N CC1=C2C[C@@H]3C([C@@]2(CC1)[C@H](C)CC3)(C)C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3/t11-,12-,15+/m1/s1 204.19 12308843 BXGC0017608 OBLONGANOSIDE I C41H66O14 OQQOYQUBUVPAAU-GONOXXPTSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O14/c1-20-9-14-41(35(50)55-34-31(49)29(47)28(46)23(17-42)53-34)16-15-38(4)21(32(41)40(20,6)51)7-8-25-36(2)12-11-26(54-33-30(48)27(45)22(44)18-52-33)37(3,19-43)24(36)10-13-39(25,38)5/h7,20,22-34,42-49,51H,8-19H2,1-6H3/t20-,22-,23-,24-,25-,26 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradec 782.45 76330021 CHEMBL2253396 BXGC0017609 phytocassane D C20H28O3 DGUIKAVSMBLZCL-HHDROYBHSA-N C=CC1=CC(=O)[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)CC(=O)[C@@H](C1(C)C)O InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m0/s1 (2R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-2,4,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5-dione 316.2 10087144 BXGC0017610 n.a C27H48O7 DMAQLTLNFFADJT-BFSKCCPLSA-N CC([C@@H]([C@@H](C[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@H]([C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)C)O)O)C InChI=1S/C27H48O7/c1-13(2)22(32)17(29)10-14(3)15-11-18(30)24-25(15,4)9-7-20-26(5)8-6-16(28)23(33)21(26)19(31)12-27(20,24)34/h13-24,28-34H,6-12H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27+/m1/s1 484.34 BXGC0017611 3',4'-Didemethylnobiletin C19H18O8 ZDLYNMZEAFURQY-UHFFFAOYSA-N COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc(c(c1)O)O InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3 2-(3,4-dihydroxyphenyl)-5,6,7,8-tetramethoxychromen-4-one 374.1 5318041 50412303 CHEMBL438292 BXGC0017612 n.a C43H52O16 QDWPZXYTXRKVRK-XYMMJAOASA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(\[C@@H](C[C@@H]1OC(=O)/C(=C/c1ccccc1)/OC(=O)C)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C InChI=1S/C43H52O16/c1-22-34(53-25(4)45)19-33-37(55-27(6)47)18-32(21-52-24(3)44)36(59-42(51)38(56-28(7)48)17-31-15-13-12-14-16-31)20-35(54-26(5)46)23(2)40(57-29(8)49)41(58-30(9)50)39(22)43(33,10)11/h12-18,33-37,41H,19-21H2,1-11H3/b32-18+,38-17-,40-23+/t33- 824.33 BXGC0017613 Methyl indole-3-carboxylate C10H9NO2 QXAUTQFAWKKNLM-UHFFFAOYSA-N COC(=O)c1c[nH]c2c1cccc2 InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3 methyl 1H-indole-3-carboxylate 175.06 589098 C2Y CHEMBL2270066 BXGC0017614 ailanquassin A C19H24O7 QFFKFFIFIWKYEB-MWVFVGDUSA-N O=C1O[C@@H]2C[C@]([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)(C)[C@H]1OC(=O)C=C1C InChI=1S/C19H24O7/c1-8-4-12(20)26-15(8)17(3)6-11-18-7-24-19(23,16(17)18)14(22)9(2)10(18)5-13(21)25-11/h4,9-11,14-16,22-23H,5-7H2,1-3H3/t9-,10+,11-,14-,15+,16-,17-,18-,19+/m1/s1 364.15 15432541 CHEMBL476295 BXGC0017615 Epitaraxerol C30H50O GGGUGZHBAOMSFJ-VONAQYPGSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24+,27-,28-,29-,30+/m0/s1 (3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 426.39 12443227 CHEMBL470462 BXGC0017616 beta-Citraurinene C30H42O GKMHSJYLRXLVRG-QZMSTDJESA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(C)C)\C)/C)/C)C InChI=1S/C30H42O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-20,28,31H,21-22H2,1-8H3/b10-9+,16-11+,17-12+,20-19+,24-14+,25-15+,26-18+/t28-/m1/s1 (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol 418.32 90429320 BXGC0017617 Tomentosin C15H20O3 AVFIYMSJDDGDBQ-CUOATXAZSA-N CC(=O)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1 (3aR,7S,8aR)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one 248.14 155173 CHEMBL1164483 BXGC0017618 forbesione C28H32O6 LWIGRTRTVVPXOZ-PROFRHMCSA-N CC(=CCc1c(O)cc(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C28H32O6/c1-14(2)7-8-17-19(29)13-20(30)22-23(31)18-11-16-12-21-26(5,6)34-27(25(16)32,10-9-15(3)4)28(18,21)33-24(17)22/h7,9,11,13,16,21,29-30H,8,10,12H2,1-6H3/t16-,21?,27+,28-/m0/s1 464.22 16078254 BXGC0017619 Ficuseptamine B C15H23NO3 KHPBRJKLVIUPRG-UHFFFAOYSA-N COc1ccc(cc1O)C(=O)CCCCCN(C)C InChI=1S/C15H23NO3/c1-16(2)10-6-4-5-7-13(17)12-8-9-15(19-3)14(18)11-12/h8-9,11,18H,4-7,10H2,1-3H3 6-(dimethylamino)-1-(3-hydroxy-4-methoxyphenyl)hexan-1-one 265.17 44614017 CHEMBL1088609 BXGC0017620 Icosapent sodium C20H30O2.Na RBZYGQJEMWGTOH-UHFFFAOYSA-M CCC=CCC=CCC=CCC=CCC=CCCCC(=O)[O-].[Na+] InChI=1S/C20H30O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);/q;+1/p-1 sodium;icosa-5,8,11,14,17-pentaenoate 301.22 44134688 BXGC0017621 (4R)-23-Hydroxy-3beta-[2-O-(alpha-L-rhamnopyranosyl)-alpha-L-arabinopyranosyloxy]olean-12-en-28-oic acid 6-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C55H88O23 WHBOJASDMBSUJJ-DRGANMMISA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O) InChI=1S/C55H88O23/c1-24-34(59)38(63)42(67)46(73-24)77-44-35(60)28(58)20-71-48(44)76-33-12-13-51(5)31(52(33,6)23-56)11-14-54(8)32(51)10-9-26-27-19-50(3,4)15-17-55(27,18-16-53(26,54)7)49(69)78-47-43(68)40(65)37(62)30(75-47)22-72-45-41(66)39(64)36(61)29(74- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxa 1116.57 101623725 BXGC0017622 samidin C21H22O7 FNVCLGWRMXTDSM-WOJBJXKFSA-N CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C=C(C)C)(C)C InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1 [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate 386.14 442150 BXGC0017623 n.a C16H14O5 RHHDLPUNPYIFOT-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1cc(C=O)c(c(c1O)O)O InChI=1S/C16H14O5/c1-2-3-10-4-6-12(7-5-10)21-13-8-11(9-17)14(18)16(20)15(13)19/h2,4-9,18-20H,1,3H2 2,3,4-trihydroxy-5-(4-prop-2-enylphenoxy)benzaldehyde 286.08 71812224 BXGC0017624 robinetinidol C15H14O6 GMPPKSLKMRADRM-SWLSCSKDSA-N Oc1ccc2c(c1)O[C@@H]([C@H](C2)O)c1cc(O)c(c(c1)O)O InChI=1S/C15H14O6/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8/h1-2,4-6,12,15-20H,3H2/t12-,15+/m0/s1 5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol 290.08 12314983 BXGC0017625 salvinolone C20H26O3 NPADGWOASIJKSB-FQEVSTJZSA-N O=C1C=C2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2O)O)C InChI=1S/C20H26O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9-11,22-23H,6-8H2,1-5H3/t20-/m0/s1 (4aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one 314.19 11723174 CHEMBL497254 BXGC0017626 n.a C43H74O14 AAVHZKFQSMDUHO-IQXNNHECSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]([C@H](/C=C/C(OC)(C)C)O)(O)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C43H74O14/c1-21-30(47)32(49)34(51)36(54-21)57-35-33(50)31(48)24(20-44)55-37(35)56-29-15-17-40(6)25-12-11-22-23(43(9,52)27(45)14-16-38(2,3)53-10)13-18-41(22,7)42(25,8)28(46)19-26(40)39(29,4)5/h14,16,21-37,44-52H,11-13,15,17-20H2,1-10H3/b16-14+/t21 814.51 BXGC0017627 n.a C20H20O14 LRSHPKZSGRNHIX-MPWSSXMOSA-N O[C@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)17(16(28)20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15+,16+,17-,20+/m1/s1 484.09 BXGC0017628 canadine C20H21NO4 VZTUIEROBZXUFA-MRXNPFEDSA-N COc1c(OC)ccc2c1CN1CCc3c([C@H]1C2)cc1c(c3)OCO1 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1 339.15 443422 50429049 CHEMBL476501 BXGC0017629 tetrahydrojateorrhizine C20H23NO4 BMCZTYDZHNTKPR-UHFFFAOYSA-N COc1c(OC)ccc2c1CN1CCc3c(C1C2)cc(c(c3)O)OC InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3 2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol 341.16 185605 BXGC0017630 Chicoric acid C22H18O12 YDDGKXBLOXEEMN-WOJBJXKFSA-N O=C(O[C@H]([C@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/t19-,20-/m1/s1 (2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid 474.08 65018 BXGC0017631 n.a C29H50O YSKVBPGQYRAUQO-UBCZCFGNSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23+,25-,26+,27+,28+,29-/m1/s1 414.39 BXGC0017632 Kaura-16-ene-6alpha,15beta-diol C20H32O2 AZJIUNJISQOUNR-AYGHAXAXSA-N O[C@H]1C[C@]23C[C@H](C(=C)[C@H]2O)CC[C@H]3[C@]2([C@H]1C(C)(C)CCC2)C InChI=1S/C20H32O2/c1-12-13-6-7-15-19(4)9-5-8-18(2,3)16(19)14(21)11-20(15,10-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15+,16-,17-,19+,20+/m1/s1 304.24 102465603 CHEMBL3426523 BXGC0017633 n.a C40H48O4 LYASLLJCOCDXTP-ZEUZMGHUSA-N CC(=C[C@H]1Oc2c(O)c(cc3c2c([C@@H]1[C@@H]1C(=C(O)C(=O)c2c1ccc(c2CCC=C(C)C)C)C(C)C)c(C)cc3)C(C)C)C InChI=1S/C40H48O4/c1-20(2)12-11-13-27-24(9)15-17-28-34(27)39(43)38(42)31(23(7)8)35(28)36-30(18-21(3)4)44-40-33-26(16-14-25(10)32(33)36)19-29(22(5)6)37(40)41/h12,14-19,22-23,30,35-36,41-42H,11,13H2,1-10H3/t30-,35+,36-/m1/s1 592.36 BXGC0017634 JATAMANIN C C10H14O3 ULRBKGCIGBUVLG-MBGOZMDMSA-N C=C1[C@H]2OC[C@H]3[C@@H]1C[C@@H]([C@]3(O2)C)O InChI=1S/C10H14O3/c1-5-6-3-8(11)10(2)7(6)4-12-9(5)13-10/h6-9,11H,1,3-4H2,2H3/t6-,7+,8+,9+,10+/m1/s1 182.09 46886737 CHEMBL1096296 BXGC0017635 Dibutyl acetal C10H22O2 SWTCCCJQNPGXLQ-UHFFFAOYSA-N CCCCOC(OCCCC)C InChI=1S/C10H22O2/c1-4-6-8-11-10(3)12-9-7-5-2/h10H,4-9H2,1-3H3 1-(1-butoxyethoxy)butane 174.16 79117 BXGC0017636 Stemofoline C22H29NO5 DTVYAHOULQCSMS-JQANZLKUSA-N CCCC[C@]12[C@H]3C[C@@H]4N1CCC2[C@]1(O3)[C@@H]4[C@@H](/C(=C\2/OC(=O)C(=C2OC)C)/O1)C InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3/b19-18-/t11-,13-,14?,15+,16+,21-,22+/m0/s1 387.2 44448167 CHEMBL2304257 BXGC0017637 Cardiobutanolide C13H16O6 ITWCBKGNWXDVFP-XTAFZBPGSA-N O=C1O[C@@H]([C@@H](C1)O)[C@H]([C@@H]([C@@H](c1ccccc1)O)O)O InChI=1S/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11-,12+,13+/m1/s1 (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one 268.09 639643 BXGC0017638 Pyrocurzerenone C15H18O GWQCNWWIXOLIAV-VIFPVBQESA-N C[C@H]1CCc2c(C1)c1c(C)coc1cc2C InChI=1S/C15H18O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h7-9H,4-6H2,1-3H3/t9-/m0/s1 (8S)-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran 214.14 91746663 BXGC0017639 BiondininC C19H24O3 QDCGSCBAIQIGDY-ZSZQSSIHSA-N O=C(O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C=Cc1ccc(cc1)O InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/t14-,16+,19+/m0/s1 [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-(4-hydroxyphenyl)prop-2-enoate 300.17 180514 BXGC0017640 Narirutin C27H32O14 HXTFHSYLYXVTHC-VVPRDUQFSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)[C@H]([C@@H](C1O)O)O InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10?,16-,18?,20-,21+,22?,23-,24-,25?,26+,27+/m0/s1 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 580.18 42607901 BXGC0017641 n.a C25H28O5 NCHZAFAGBAEJJJ-UHECEFMRSA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/CC[C@H](C(=C)C)O InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+/t22-/m1/s1 408.19 BXGC0017642 3'-O-Methyltaxifolin C16H14O7 JWYULKXTGMJKKM-JKSUJKDBSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 318.07 26194552 CHEMBL9353 BXGC0017643 3,6-dichloro-2,5-dimethoxy-4-benzoquinone C8H6Cl2O4 JQVAMWPWHPTLNU-UHFFFAOYSA-N COC1=C(Cl)C(=O)C(=C(C1=O)Cl)OC InChI=1S/C8H6Cl2O4/c1-13-7-3(9)6(12)8(14-2)4(10)5(7)11/h1-2H3 2,5-dichloro-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione 235.96 81630 BXGC0017644 n.a C20H26O5 DTCAYZSGTFVMFV-RSUMPKCXSA-N C=C1[C@@H]2C=CC(=O)[C@]([C@@H]1O)(C2)C[C@H]1OC(=O)[C@]2([C@@H]1[C@](C)(O)CCC2)C InChI=1S/C20H26O5/c1-11-12-5-6-14(21)20(9-12,16(11)22)10-13-15-18(2,17(23)25-13)7-4-8-19(15,3)24/h5-6,12-13,15-16,22,24H,1,4,7-10H2,2-3H3/t12-,13-,15-,16-,18-,19-,20+/m1/s1 346.18 BXGC0017645 octadeca-9,12,15-trienal C18H30O TUCMDDWTBVMRTP-UHFFFAOYSA-N O=CCCCCCCCC=CCC=CCC=CCC InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3 octadeca-9,12,15-trienal 262.23 33532 BXGC0017646 9-Oxo-10,11-dehydroageraphorone C15H20O2 RDQAKTSDUZUBQC-MVWJERBFSA-N C[C@H]1CC(=O)C(=C(C)C)[C@H]2[C@@H]1CC(=O)C(=C2)C InChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m0/s1 232.15 131636964 BXGC0017647 n.a C9H13N5O4 AZCMSINCRRCFLD-PLLHAEOSSA-N O[C@@H]1[C@@H](O)O[C@H]([C@@H]1O)n1cnc2c1NC=N[C@H]2N InChI=1S/C9H13N5O4/c10-6-3-7(12-1-11-6)14(2-13-3)8-4(15)5(16)9(17)18-8/h1-2,4-6,8-9,15-17H,10H2,(H,11,12)/t4-,5+,6-,8-,9+/m1/s1 255.1 BXGC0017648 n.a C22H30O9 RIJNMHDHICMZHI-PLZPLNIXSA-N CC(=O)O[C@H]1[C@H]2OC(=O)[C@@H]([C@@H]3[C@@]2(C)[C@@H]([C@@]2([C@@H]1C(=CC(=O)[C@H]2O)C)C)[C@H]([C@@H]([C@@H]3C)O)O)O InChI=1S/C22H30O9/c1-7-6-10(24)18(28)21(4)11(7)16(30-9(3)23)19-22(5)12(14(26)20(29)31-19)8(2)13(25)15(27)17(21)22/h6,8,11-19,25-28H,1-5H3/t8-,11-,12-,13-,14-,15+,16-,17-,18-,19-,21+,22+/m1/s1 438.19 BXGC0017649 polygalacturonic acid C6H10O7 AEMOLEFTQBMNLQ-BKBMJHBISA-N O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1 (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 194.04 445929 ADA BXGC0017650 Rhuscholide A C31H42O3 LPJLAXYRFCLYIG-HBKYZHKXSA-N C/C(=C\CC/C(=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C)/C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C31H42O3/c1-21(2)11-8-12-23(5)13-9-14-24(6)15-10-16-25(7)17-18-26-19-27(32)20-28-29(22(3)4)31(33)34-30(26)28/h11,13,15,17,19-20,32H,8-10,12,14,16,18H2,1-7H3/b23-13+,24-15+,25-17+ 5-hydroxy-3-propan-2-ylidene-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1-benzofuran-2-one 462.31 16655065 BXGC0017651 Dammara-20(21),24-Diene-3Beta,6Alpha,12Beta-Triol C30H50O3 PVFYPUURNFDINN-ACLGHVBBSA-N CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)C InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10,20-26,31-33H,3,9,11-17H2,1-2,4-8H3/t20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 458.38 57393678 CHEMBL1939358 BXGC0017652 Scutebarbatine G C26H33NO7 DKZZSXIGMYMOLZ-AYADQQEJSA-N O=C1OC[C@@]2(C1)C[C@H](OC(=O)c1cccnc1)[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1CCC=C2C)C)O)C InChI=1S/C26H33NO7/c1-15-7-5-9-17-23(15,2)20(29)21(30)25(4)24(17,3)18(11-26(34-25)12-19(28)32-14-26)33-22(31)16-8-6-10-27-13-16/h6-8,10,13,17-18,20-21,29-30H,5,9,11-12,14H2,1-4H3/t17-,18-,20-,21-,23-,24-,25-,26-/m0/s1 [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate 471.23 23583512 BXGC0017653 n.a C41H60O10 IYBATDVJOWONSJ-YNBDWAATSA-N CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O)[C@@H](C)/C=C/C=C(/[C@]3([C@H](C(=O)O[C@H](C2)C1)C=C(C)C(=O)C3)O)\C)C InChI=1S/C41H60O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-32,34-38,43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+, 712.42 BXGC0017654 Stellerarin C37H50O8 KDQHHGQIEDEXPF-DQPUDTEZSA-N CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C37H50O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h12-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-11,15,18,21-22H2,1-5H3/t24-,27+,28-,30-,32-,35-,3 622.35 72714533 CHEMBL2375485 BXGC0017655 11(13)-dehydroivaxillin C15H20O4 SSZZFAJCDFWCJW-JCJKHTMNSA-N O=C1O[C@@H]2[C@@H](C1=C)C[C@H]1O[C@]1(C)CC[C@@H]1[C@](C2)(C)O1 InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14-,15-/m1/s1 264.14 13817982 CHEMBL3623293 BXGC0017656 n.a C28H38O15 LTJBSRZVOSDZRD-XXGCPNSDSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)C(=O)OC(=O)C(=CCC[C@@](C=C)(O)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO InChI=1S/C28H38O15/c1-4-27(3,37)9-5-6-14(2)23(35)43-24(36)16-10-15(7-8-17(16)31)40-25-21(20(33)19(32)18(11-29)41-25)42-26-22(34)28(38,12-30)13-39-26/h4,6-8,10,18-22,25-26,29-34,37-38H,1,5,9,11-13H2,2-3H3/t18-,19-,20+,21-,22-,25-,26+,27-,28+/m1/s1 614.22 BXGC0017657 Caudoside C30H44O9 NHHVCMQEIZXJDB-UHFFFAOYSA-N COC1CC(OC2CCC3(C(C2)CCC2C3C(=O)C(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,27,32,34-35H,5-10,12-14H2,1-4H3 3-[12,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 548.3 120676 BXGC0017658 n.a C42H26O27 ZTOKIAYQNMCRRX-LITXNWCZSA-N O=C1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H](C(=O)O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C42H26O27/c43-8-1-5-12(25(49)22(8)46)13-6(2-9(44)23(47)26(13)50)40(62)67-34-11(4-65-38(5)60)66-39(61)7-3-10(45)24(48)27(51)14(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34 962.07 BXGC0017659 n.a C46H42ClNO18 PLEGMCYXNQPJNV-VAVRAEDDSA-N CC(=O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(=O)oc2c(c1O)ccc(c2Cl)O)c1ccc2c(c1O)[C@H](O)[C@]13[C@](C2=O)(O1)[C@]1(O)C(=O)C=C(C[C@@]1(C[C@@H]3O)O)C InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,3 931.21 BXGC0017660 n.a C30H42O2 RLSVGFPVFKWRKH-YHGBQTNRSA-N CC(c1cc2[C@H](Cc3ccc(cc3)C(O)(C)C)C[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C InChI=1S/C30H42O2/c1-19(2)23-17-24-21(15-20-9-11-22(12-10-20)29(5,6)32)16-27-28(3,4)13-8-14-30(27,7)25(24)18-26(23)31/h9-12,17-19,21,27,31-32H,8,13-16H2,1-7H3/t21-,27+,30-/m1/s1 (4bS,8aS,10S)-10-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 434.32 66555987 BXGC0017661 Senbusine A C23H37NO6 FNRMXORIKJLSGX-IXNKIKKASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](O)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21+,22-,23+/m1/s1 423.26 100930481 BXGC0017662 (1R,2S)-1-(3-Methoxy-4-hydroxyphenyl)-2-[2-hydroxy-4-[3-(beta-D-glucopyranosyloxy)propyl]phenoxy]-1,3-propanediol C25H34O12 UFXJPMNZQXNJAA-VQCHMSJISA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1O)CCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H34O12/c1-34-18-10-14(5-6-15(18)28)21(30)19(11-26)36-17-7-4-13(9-16(17)29)3-2-8-35-25-24(33)23(32)22(31)20(12-27)37-25/h4-7,9-10,19-33H,2-3,8,11-12H2,1H3/t19-,20+,21+,22+,23-,24+,25+/m0/s1 (2R,3R,4S,5S,6R)-2-[3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-hydroxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 526.21 24862425 CHEMBL466728 BXGC0017663 Alboctalol C28H24O8 QQGGCAFWTCETPD-ZEZZXZOMSA-N Oc1ccc(c(c1)O)[C@H]1Cc2cc(O)cc(c2[C@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1O)O)O InChI=1S/C28H24O8/c29-15-1-3-20(23(34)10-15)22-8-14-7-19(33)12-25(36)27(14)28(21-4-2-16(30)11-24(21)35)26(22)13-5-17(31)9-18(32)6-13/h1-7,9-12,22,26,28-36H,8H2/t22-,26+,28+/m1/s1 (6S,7S,8R)-6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol 488.15 10696347 BXGC0017664 n.a C34H53NO10 JGLGBGJPSFTVOW-ROYCHNIZSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@H]([C@H]3[C@H]1[C@](C)(O)[C@H]1N(C3)C[C@H](CC1)C)C[C@]13[C@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@@H]([C@@]2(O1)O)OC(=O)C)C InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-26-25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,41)28(26)38)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28- 635.37 BXGC0017665 n.a C30H42O6 BMSQOSCSLGJQPZ-FUXMVPHISA-N CCCCC/C=C/C=C/C(=O)O[C@@H]1C(=C[C@@H]2C(=O)[C@@]3([C@@]1(O)[C@@H](O)C(=C3)C)[C@H](C)C[C@@H]1[C@H]2C1(C)C)CO InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-20(17-31)15-21-24-22(28(24,4)5)14-19(3)29(26(21)34)16-18(2)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25+,27-,29+,30-/m1/s1 498.3 12040017 CHEMBL486879 BXGC0017666 Ridentin B C15H20O4 CXFAEUSGWYVIJU-DMLGPZFASA-N O[C@H]1C[C@@H](O)[C@]2([C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CC2)C InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10-,11+,12+,13-,15-/m0/s1 (3aS,5aR,6R,8S,9aS,9bS)-6,8-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 264.14 14779603 BXGC0017667 2-CYCLOHEXEN-1-OL C6H10O PQANGXXSEABURG-UHFFFAOYSA-N OC1CCCC=C1 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2 cyclohex-2-en-1-ol 98.07 13198 BXGC0017668 Benzyl 6-O-(4-O-(4-hydroxy-trans-cinnamoyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C28H34O12 GTALKGZJYFBKJM-NQPYHCKISA-N O=C(O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C28H34O12/c1-15-26(40-20(30)12-9-16-7-10-18(29)11-8-16)23(33)25(35)27(38-15)37-14-19-21(31)22(32)24(34)28(39-19)36-13-17-5-3-2-4-6-17/h2-12,15,19,21-29,31-35H,13-14H2,1H3/b12-9+/t15-,19+,21+,22-,23-,24+,25+,26-,27+,28+/m0/s1 [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 562.21 71578499 CHEMBL2336748 BXGC0017669 Taxine B C33H45NO8 XMZFIBDTPOUHMW-UHFFFAOYSA-N O=C(CC(c1ccccc1)N(C)C)OC1CCC2(C(C1=C)C(O)C1(O)CC(=O)C(=C(C(C2O)OC(=O)C)C1(C)C)C)C InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3 583.31 121443 BXGC0017670 1,3,8-Trihydroxy-[1]Benzofuro[2,3-B]Chromen-11-One C15H8O6 BBBAWACESCACAP-UHFFFAOYSA-N Oc1ccc2c(c1)oc1c2c(=O)c2c(o1)cc(cc2O)O InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-15/h1-5,16-18H 1,3,8-trihydroxy-[1]benzofuro[2,3-b]chromen-11-one 284.03 5324349 50130177 CHEMBL312186 BXGC0017671 n.a C26H30O7 MAYJEFRPIKEYBL-NAZIUYNRSA-N O=C1C=C[C@]2([C@@H](C(O1)(C)C)CC(=O)[C@@]1([C@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19-,20+,23+,24-,25-,26+/m0/s1 454.2 38349717 BXGC0017672 n.a C19H22O6 KDFUKFZXLJXCPI-ZHEXZJMTSA-N C=C1C[C@H](OC(=O)C(=C)C)[C@@H]2[C@@H]([C@H]3O[C@@](C1)(O)CC3=C)OC(=O)C2=C InChI=1S/C19H22O6/c1-9(2)17(20)23-13-6-10(3)7-19(22)8-11(4)15(25-19)16-14(13)12(5)18(21)24-16/h13-16,22H,1,3-8H2,2H3/t13-,14+,15-,16-,19+/m0/s1 346.14 BXGC0017673 Acaciin C28H32O14 YFVGIJBUXMQFOF-PJOVQGMDSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 592.18 5317025 CHEMBL509502 BXGC0017674 beta-COLUBRINE C22H24N2O3 ZTHVHELPCLGXHF-JPPAUQSISA-N COc1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4 InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1 (4aR,5aS,8aR,13aS,15aS,15bR)-10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 364.18 251890 CHEMBL1994566 BXGC0017675 Murisolin C35H64O6 PYNFAPLXMQHUNR-KLWQLFHMSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33-,34-/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 580.47 11490123 BXGC0017676 Bornyl propanoate C13H22O2 FAFMZORPAAGQFV-OPQQBVKSSA-N CCC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10+,13+/m0/s1 [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] propanoate 210.16 53393572 BXGC0017677 Bauerenol C30H50O TZVDWGXUGGUMCE-CMHBGHAUSA-N CC1CC[C@]2([C@@H]([C@H]1C)C1(C)CCC3C(=CCC4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(CC2)C)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19?,20-,21?,23?,24-,25+,27+,28+,29+,30?/m0/s1 (3S,6bS,8aR,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol 426.39 5321743 BXGC0017678 trans-p-Mentha-2,8-dienol C10H16O FXVHTIGBZHVHOB-BDAKNGLRSA-N C[C@@H]1CC[C@H](C(=C1)O)C(=C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,8-9,11H,1,4-5H2,2-3H3/t8-,9+/m1/s1 (3R,6S)-3-methyl-6-prop-1-en-2-ylcyclohexen-1-ol 152.12 91700416 BXGC0017679 6-Hydroxystigmasta-4,22-dien-3-one C29H46O2 FFKIQLXJMQUBQZ-IRLJAPRMSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1 (6R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 426.35 10071143 BXGC0017680 Jioglutin D C11H18O6 BVYJKUKAFKCKMT-UIJSOKBXSA-N CO[C@H]1O[C@H](OC)CC2C1C1(CO)OC1C2O InChI=1S/C11H18O6/c1-14-6-3-5-7(10(15-2)16-6)11(4-12)9(17-11)8(5)13/h5-10,12-13H,3-4H2,1-2H3/t5?,6-,7?,8?,9?,10-,11?/m0/s1 (2S,4S)-1a-(hydroxymethyl)-2,4-dimethoxy-2,4,5,5a,6,6a-hexahydro-1bH-oxireno[5,6]cyclopenta[1,3-d]pyran-6-ol 246.11 5318706 BXGC0017681 n.a C18H20O4 PUDJVOUPUJHFDP-WHFNLZNOSA-N OC[C@H]([C@H](c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)C)O InChI=1S/C18H20O4/c1-12-2-4-13(5-3-12)6-8-15(18(22)11-19)14-7-9-16(20)17(21)10-14/h2-10,15,18-22H,11H2,1H3/b8-6+/t15-,18+/m0/s1 300.14 BXGC0017682 9-hydroxycanthin-6-one C14H8N2O2 YMNACIYZMIKRMM-UHFFFAOYSA-N O=c1ccc2c(c1)n1c(=O)ccc3c1c2cc[nH]3 InChI=1S/C14H8N2O2/c17-8-1-2-9-10-5-6-15-11-3-4-13(18)16(14(10)11)12(9)7-8/h1-7,15H 236.06 10263500 BXGC0017683 n.a C30H44O4 JPZOVUTUYMWIOY-UHFFFAOYSA-N CC(=CCCC1(C)C(CC=C(C)C)CC2C(=O)C1(C(=O)C(C)C)C(=C(C2=O)CC=C(C)C)O)C InChI=1S/C30H44O4/c1-18(2)11-10-16-29(9)22(14-12-19(3)4)17-24-25(31)23(15-13-20(5)6)27(33)30(29,28(24)34)26(32)21(7)8/h11-13,21-22,24,33H,10,14-17H2,1-9H3 4-hydroxy-6-methyl-3,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione 468.32 BXGC0017684 Pachysandrine A C33H50N2O3 ZQUSGHWWSCAMAR-RWBMJKMJSA-N CC(=O)O[C@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)N(C(=O)c1ccccc1)C InChI=1S/C33H50N2O3/c1-21(34(5)6)25-15-16-26-24-13-14-28-30(38-22(2)36)29(35(7)31(37)23-11-9-8-10-12-23)18-20-33(28,4)27(24)17-19-32(25,26)3/h8-12,21,24-30H,13-20H2,1-7H3/t21-,24-,25+,26-,27-,28-,29-,30+,32+,33+/m0/s1 [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 522.38 11249447 BXGC0017685 Jujuboside A1 C58H94O26 KVKRFLVYJLIZFD-NCZIERPRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)CO[C@H]([C@@H]3O[C@@H]3OC(C)[C@H]([C@@H]([C@H]3O)O)O)OC3CCC4(C(C3(C)C)CCC3(C4CCC4C53COC3(C5)C4C(C)(O)CC(O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)2 1206.6 11968656 BXGC0017686 n.a C24H48O2 VCJWPOVKFPKQBF-UHFFFAOYSA-N OCCCCCCCCCCCCCCCC(=O)CCCCCC(C)C InChI=1S/C24H48O2/c1-23(2)19-15-14-17-21-24(26)20-16-12-10-8-6-4-3-5-7-9-11-13-18-22-25/h23,25H,3-22H2,1-2H3 368.37 BXGC0017687 n.a C31H50O7 HPKJCCRTIBWLDB-PKCCWALNSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H](C1(CO)CO)O)O)(C)C InChI=1S/C31H50O7/c1-26(2)11-12-31(25(37)38-6)19(13-26)18-7-8-21-27(3)14-20(34)24(36)30(16-32,17-33)22(27)9-10-28(21,4)29(18,5)15-23(31)35/h7,19-24,32-36H,8-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,27+,28+,29+,31+/m0/s1 methyl (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 534.36 21594239 BXGC0017688 n.a C41H60N4O11 PEBXBUWRJFYUKI-YDQJMSTJSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCCCCC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C41H60N4O11/c1-24(46)54-34-33(25-13-14-31(48)53-23-25)39(3)19-16-27-28(41(39)35(34)56-41)17-20-40(52)22-26(15-18-38(27,40)2)55-32(49)12-8-6-4-5-7-11-30(47)45-29(36(50)51)10-9-21-44-37(42)43/h13-14,23,26-29,33-35,52H,4-12,15-22H2,1-3H3,(H,45,47)(H 784.43 46930229 BXGC0017689 n.a C29H36O16 KFEFLPDKISUVNR-NTBOYMNJSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1 640.2 BXGC0017690 n.a C20H26O4 QWNIBVJIUHRJJG-IECFSIQFSA-N CC(CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)C[C@H]1[C@@H](CC2=C)OC(=O)C1=C)C InChI=1S/C20H26O4/c1-10(2)6-19(21)23-17-9-14-11(3)7-18-16(8-15(14)12(17)4)13(5)20(22)24-18/h10,14-18H,3-9H2,1-2H3/t14-,15-,16+,17-,18+/m0/s1 330.18 BXGC0017691 Calcicolin A C28H38O10 OSKSJKKACYXKDD-OHXXAWQDSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)C(=O)C2=C InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(37-15(4)31)25(38-16(5)32)28(22,11-17)24(12)34/h17-23,25,33H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,25+,27+,28+/m1/s1 534.25 44577280 CHEMBL468345 BXGC0017692 Framoside C32H38O13 VMQOLVQBURNDRH-OAGSKOTGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(cc2)O)C(=O)OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H38O13/c1-2-22-23(15-26(36)41-13-11-18-3-7-20(34)8-4-18)24(30(40)42-14-12-19-5-9-21(35)10-6-19)17-43-31(22)45-32-29(39)28(38)27(37)25(16-33)44-32/h2-10,17,23,25,27-29,31-35,37-39H,11-16H2,1H3/b22-2+/t23-,25+,27+,28-,29+,31-,32-/m0/s1 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 630.23 100926557 BXGC0017693 Phytol C20H40O BOTWFXYSPFMFNR-WGBUPJQTSA-N O[13CH2]/C=C(/C[13CH2]C[C@@H](C[13CH2]C[C@@H](C[13CH2]CC([13CH3])C)[13CH3])[13CH3])\[13CH3] InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1/i1+1,3+1,4+1,5+1,6+1,7+1,8+1,16+1/t17?,18-,19- (Z,7R,11R)-3,7,11,15-tetra(methyl)hexadec-2-en-1-ol 296.31 11301173 BXGC0017694 Myricetin-3-O-Beta-D-Glucuronide C21H18O14 MBWOCQLTCWTIJE-ZUGPOPFOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 494.07 5487413 CHEMBL458470 BXGC0017695 ALPHA-SINENSAL C15H22O PFSTYGCNVAVZBK-JQGMZEBDSA-N C=C/C(=C/C/C=C(/CC/C=C(/C=O)\C)\C)/C InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+ (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal 218.17 5281534 BXGC0017696 12,13-dehydrogeranylgeraniol C20H32O OTYIYOOKHMFXBC-UBZGHHIISA-N OC/C=C(/CC/C=C(/CC/C=C(/C=C/C=C(C)C)\C)\C)\C InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h6,9-11,13,15,21H,7-8,12,14,16H2,1-5H3/b10-6+,18-11+,19-13+,20-15+ (2E,6E,10E,12E)-3,7,11,15-tetramethylhexadeca-2,6,10,12,14-pentaen-1-ol 288.25 10469408 CHEMBL459827 BXGC0017697 5,5'-Dipropylbiphenyl-2,2'-Diol C18H22O2 OYAQUBKYAKSHOA-UHFFFAOYSA-N CCCc1ccc(c(c1)c1cc(CCC)ccc1O)O InChI=1S/C18H22O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h7-12,19-20H,3-6H2,1-2H3 2-(2-hydroxy-5-propylphenyl)-4-propylphenol 270.16 5321851 50428092 CHEMBL32362 BXGC0017698 n.a C20H24O4 IUILTPPQAYRTKI-VCVVZTQCSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)OC2=CC2=CCC[C@@H]([C@@]12C)C)/C InChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-14-9-7-8-12(3)20(14,17)5/h6,9-10,12,17H,7-8H2,1-5H3/b11-6-/t12-,17+,20+/m0/s1 328.17 BXGC0017699 n.a C24H30O4 BNUNJCAQDAKNNC-NFWWSSJYSA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@@H]2CC=C2[C@]1(C)CCC=C2)O InChI=1S/C24H30O4/c1-22-11-4-3-5-16(22)7-8-18-19(22)13-20(25)23(2)17(10-12-24(18,23)27)15-6-9-21(26)28-14-15/h3,5-7,9,14,17-20,25,27H,4,8,10-13H2,1-2H3/t17-,18+,19+,20-,22+,23+,24+/m1/s1 382.21 BXGC0017700 Deltatsine C25H41NO7 ZUMVRGDGUZROMJ-DIZROUMASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)OC)O InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(33-5,17(14)18(13)28)25(29,21(24)26)20(32-4)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1 467.29 101631696 BXGC0017701 Altenusin C15H14O6 ADPBTBPPIIKLEH-UHFFFAOYSA-N COc1cc(O)c(c(c1)c1cc(O)c(cc1C)O)C(=O)O InChI=1S/C15H14O6/c1-7-3-11(16)12(17)6-9(7)10-4-8(21-2)5-13(18)14(10)15(19)20/h3-6,16-18H,1-2H3,(H,19,20) 2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid 290.08 6918469 50576 CHEMBL483531 BXGC0017702 Oxytroflavoside B C34H40O19 WWLLPHKIYLKMTO-IJDJMGSLSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)OC(=O)C[C@](CC(=O)O)(O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C34H40O19/c1-13-23(41)26(44)27(45)32(48-13)53-31-29(51-21(40)11-34(2,46)10-20(38)39)24(42)19(12-35)50-33(31)52-30-25(43)22-17(37)8-16(47-3)9-18(22)49-28(30)14-4-6-15(36)7-5-14/h4-9,13,19,23-24,26-27,29,31-33,35-37,41-42,44-46H,10-12H2,1-3H3,(H,38 (3S)-3-hydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3-methyl-5-oxopentanoic acid 752.22 60200066 CHEMBL2071418 BXGC0017703 verproside C22H26O13 DBUOUVZMYWYRRI-YWEKDMGLSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O13/c23-6-12-14(27)15(28)16(29)21(32-12)34-20-13-9(3-4-31-20)17(18-22(13,7-24)35-18)33-19(30)8-1-2-10(25)11(26)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 3,4-dihydroxybenzoate 498.14 12000799 CHEMBL1082144 BXGC0017704 n.a C30H50O4 VEDTYRJAYMXHSG-ZNAAODMYSA-N OC[C@@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)CO)O)C InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,26+,27-,28+,29+,30+/m0/s1 (3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 474.37 14335966 BXGC0017705 n.a C84H64O18 MLJLWGSFBAPOSJ-MPTIFJALSA-N Oc1ccc(cc1)[C@@H]([C@@H]1c2c(O)cc(cc2[C@H]([C@H]2c3c1c(O)cc(c3[C@H]([C@H]2c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O)O)c1c(O)cc(cc1O)[C@@H]1[C@@H](c2ccc(cc2)O)[C@@H]2c3c1c(O)cc1c3[C@@H](c3c([C@H]2c2ccc(cc2)O)c(O)cc(c3)O)[C@H](O1)c1ccc(cc1)O InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-54-30-52(93)33-59(98)72(54)81(77-61(100)34-60(99)75-69(42-25-50(91)29-51(92)26-42)65(79(64)82(75)77)37-3-15-45(86)16-4-37)68(40-9-21-48(89)22-10-40)74-56(95)27-43(28-57(74)96)70-66(38-5-17-46(87)18-6-38)80-67(3 1360.41 BXGC0017706 heliotrine C16H27NO5 LMFKRLGHEKVMNT-SLTLEMIRSA-N COC(C(C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate 313.19 6420067 BXGC0017707 (2E,5R,8S)-8-Acetoxy-2-(2,4-hexadiyn-1-ylidene)-1,6-dioxaspiro[4.5]dec-3-ene C16H16O4 MAHUDAPJBQCAMM-JEYQBLLFSA-N CC#CC#C/C=C/1\C=C[C@]2(O1)CC[C@@H](CO2)OC(=O)C InChI=1S/C16H16O4/c1-3-4-5-6-7-14-8-10-16(20-14)11-9-15(12-18-16)19-13(2)17/h7-8,10,15H,9,11-12H2,1-2H3/b14-7+/t15-,16-/m0/s1 [(2E,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate 272.1 14037428 BXGC0017708 palmitoleic acid C16H30O2 SECPZKHBENQXJG-BQYQJAHWSA-N CCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+ (E)-hexadec-9-enoic acid 254.22 5282745 CHEMBL3182018 BXGC0017709 Zeaxanthin laurate myristate C66H104O4 XGHKVVMOZVTXMD-PUOCLZMASA-N CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCC)\C)\C)/C)/C)C InChI=1S/C66H104O4/c1-13-15-17-19-21-23-24-26-28-30-32-44-64(68)70-60-50-58(8)62(66(11,12)52-60)48-46-56(6)42-36-40-54(4)38-34-33-37-53(3)39-35-41-55(5)45-47-61-57(7)49-59(51-65(61,9)10)69-63(67)43-31-29-27-25-22-20-18-16-14-2/h33-42,45-48,59-60H,13-32,43 [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-dodecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] tetradecanoate 960.79 101997817 BXGC0017710 toxyloxanthone B C18H14O6 MFKYNKVEQUTJEH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c2C=CC(Oc2c(c1)O)(C)C InChI=1S/C18H14O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h3-7,19-21H,1-2H3 5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one 326.08 14886044 CHEMBL482997 BXGC0017711 Hederacolchiside A C47H76O17 SOLICHUQXFAOEP-YDIXZRNLSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3 912.51 11650910 CHEMBL479310 BXGC0017712 Alpha-Tocotrienol C29H44O2 RZFHLOLGZPDCHJ-XZXLULOTSA-N C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol 424.33 5282347 CHEMBL120276 BXGC0017713 5-O-methyl-myo-inositol C7H14O6 DSCFFEYYQKSRSV-MVWKSXLKSA-N COC1[C@H](O)[C@@H](O)C([C@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7? (1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 439990 BXGC0017714 n.a C29H44O7 DSUCAAVPQVDURP-FFVARVJKSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)C2=C[C@@H]([C@H](C[C@]12C)OC(=O)C)O)O)(O)C)O)C InChI=1S/C29H44O7/c1-16(2)7-8-25(33)28(6,34)24-10-12-29(35)19-13-21(31)20-14-22(32)23(36-17(3)30)15-26(20,4)18(19)9-11-27(24,29)5/h13-14,16,18,22-25,32-35H,7-12,15H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28+,29+/m0/s1 504.31 BXGC0017715 kaempferol 7-O-(2-E-p-coumaroyl-alpha-L-rhamnopyranoside) C30H26O12 XUUODWXANHZAFB-OKOXDJDNSA-N Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)O[C@H]([C@@H]([C@H]1O)O)C InChI=1S/C30H26O12/c1-14-24(35)26(37)29(42-22(34)11-4-15-2-7-17(31)8-3-15)30(39-14)40-19-12-20(33)23-21(13-19)41-28(27(38)25(23)36)16-5-9-18(32)10-6-16/h2-14,24,26,29-33,35,37-38H,1H3/b11-4+/t14-,24-,26+,29+,30-/m0/s1 [(2S,3R,4R,5R,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 578.14 11678667 CHEMBL501872 BXGC0017716 24-Ethylidene lophenol C30H50O LPZCCMIISIBREI-SLNSELIZSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26-,27+,28+,29-,30+/m1/s1 (3S,4S,5S,9R,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 11875939 BXGC0017717 Fokienagarofuran A C40H42O11 NDGTVMJNLFEYMW-NPIRVHPYSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@]23[C@]1(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)C)C(O2)(C)C)C InChI=1S/C40H42O11/c1-24-21-31(49-36(44)28-17-11-7-12-18-28)34(48-26(3)42)39(23-46-35(43)27-15-9-6-10-16-27)32(50-37(45)29-19-13-8-14-20-29)22-30-33(47-25(2)41)40(24,39)51-38(30,4)5/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1 698.27 11571180 CHEMBL504778 BXGC0017718 n.a C44H74O18 ISFAETRPBLFKQD-YBKKFMIHSA-N OC[C@@H]1O[C@H](OC[C@@H](CC[C@]2(O)O[C@H]3[C@@H]([C@H]2C)[C@]2([C@@H](C3)[C@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@H](C4)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20 890.49 BXGC0017719 Strychnine C21H22N2O2 QMGVPVSNSZLJIA-FVWCLLPLSA-N O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 334.17 441071 SY9 50225707 CHEMBL227934 BXGC0017720 Gypenoside II C60H102O26 GUHIVRGDCPDENT-MUIGMACHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3[C@@]2(C)CCC3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H InChI=1S/C60H102O26/c1-24(2)12-11-16-60(10,86-54-49(76)44(71)39(66)30(82-54)22-77-51-46(73)41(68)36(63)25(3)79-51)27-13-18-59(9)35(27)28(62)20-33-57(7)17-15-34(56(5,6)32(57)14-19-58(33,59)8)84-55-50(85-53-48(75)43(70)38(65)29(21-61)81-53)45(72)40(67)31(83 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-hydroxy-4,4,8,1 1238.67 11968529 BXGC0017721 5,6-Dimethoxy-8-(3'-methyl-2'-oxobutyl) coumarin C16H18O5 HMZJJKMPHITCIE-UHFFFAOYSA-N COc1cc(CC(=O)C(C)C)c2c(c1OC)ccc(=O)o2 InChI=1S/C16H18O5/c1-9(2)12(17)7-10-8-13(19-3)16(20-4)11-5-6-14(18)21-15(10)11/h5-6,8-9H,7H2,1-4H3 5,6-dimethoxy-8-(3-methyl-2-oxobutyl)chromen-2-one 290.12 5316869 BXGC0017722 beta-Curcumene C15H24 JXZQZARENYGJMK-UHFFFAOYSA-N CC(=CCCC(C1=CCC(=CC1)C)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3 1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene 204.19 6428461 BXGC0017723 camptothecin C20H16N2O4 VSJKWCGYPAHWDS-QOWOAITPSA-N CCC1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3C(n1c2=O)[2H] InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/i9D 348.11 10712763 BXGC0017724 17-oxosparteine C15H24N2O YQMWQSMYVPLYDI-ZOBORPQBSA-N O=C1[C@H]2C[C@@H]([C@H]3N1CCCC3)CN1[C@@H]2CCCC1 InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13+,14-/m1/s1 248.19 51018055 BXGC0017725 Stenophyllanin C C49H36O27 VFRPPNXPLILJQH-WGVODWJFSA-N O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1C1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@H](c1c(O)cc(c5c1OC(C(C5)O)c1ccc(c(c1)O)O)O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)3 1056.14 101676950 BXGC0017726 n.a C38H38O18 NRMCGRZJALTCIN-UGSGSFAZSA-O OC(=[O+]C[C@H]1O[C@@H](OC2=Cc3c(cc(cc3OC2=C2C=CC(=O)C=C2)O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C=Cc1ccc(cc1)O InChI=1S/C38H38O18/c1-17(39)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-22(42)12-24-23(25)14-26(36(52-24)19-5-9-21(41)10-6-19)54-38-35(49)33(47)31(45)28(56-38)16-51-29(43)11-4-18-2-7-20(40)8-3-18/h2-14,27-28,30-35,37-38,44-49H,15-16H2,1H3,(H2-,40,41,42,4 783.21 BXGC0017727 n.a C45H78O2 OHLDETMXEXJUDZ-MAXWRIFESA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C\[C@@H](C(C)C)CC)C)C)C1)C InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23-/t35-,36+,38+,39+,40-,41+,42+,44+,45-/m1/s1 650.6 BXGC0017728 capaurine C21H25NO5 GSPIMPLJQOCBFY-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2c(c1OC)O)Cc1c(C3)c(OC)c(cc1)OC InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3/t15-/m0/s1 (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol 371.17 94149 CHEMBL478775 BXGC0017729 cochinchinenone C17H18O6 WHNYFVUMAYSMKK-UHFFFAOYSA-N COC1=CC(=O)C=C(C1(O)CCC(=O)c1ccc(cc1)O)OC InChI=1S/C17H18O6/c1-22-15-9-13(19)10-16(23-2)17(15,21)8-7-14(20)11-3-5-12(18)6-4-11/h3-6,9-10,18,21H,7-8H2,1-2H3 4-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-3,5-dimethoxycyclohexa-2,5-dien-1-one 318.11 23655939 CHEMBL254855 BXGC0017730 n.a C15H24O MYDKPYLMJFRWOU-TUVASFSCSA-N OC[C@H]([C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C)CC2)C InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,12-16H,2,4-7,9H2,1,3H3/t12-,13-,14-,15+/m1/s1 220.18 BXGC0017731 Dihydrotagetone C10H18O VUSBHGLIAQXBSW-UHFFFAOYSA-N C=CC(CC(=O)CC(C)C)C InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8-9H,1,6-7H2,2-4H3 2,6-dimethyloct-7-en-4-one 154.14 102706 BXGC0017732 Norrotundene C14H22 CFEBVBFXLFAFIO-UHFFFAOYSA-N CC1CCC2C1CC1CCC2(C)C=C1 InChI=1S/C14H22/c1-10-3-4-13-12(10)9-11-5-7-14(13,2)8-6-11/h5,7,10-13H,3-4,6,8-9H2,1-2H3 190.17 91700424 BXGC0017733 4-Ethoxycinnamic Acid C11H12O3 DZLOUWYGNATKKZ-VMPITWQZSA-N CCOc1ccc(cc1)/C=C/C(=O)O InChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-5+ (E)-3-(4-ethoxyphenyl)prop-2-enoic acid 192.08 704218 BXGC0017734 Cycloartenol Acetate C32H52O2 PQNTWKDHNSWVPU-OSWLCJEWSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C)C)C InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1 468.4 13023741 CHEMBL226035 BXGC0017735 n.a C15H26O2 LGKGTMWCBFNQHP-RYPNDVFKSA-N CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@@](C)(O)CC[C@H]2O)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15+/m1/s1 (1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol 238.19 57391671 CHEMBL1949803 BXGC0017736 kadsurenin L C23H28O6 TVDQUJSTRADHSU-WWDCKHPPSA-N C=CCC1=C[C@@]2(OC)[C@H]([C@@H](C1=O)[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC)OC(=O)C InChI=1S/C23H28O6/c1-7-8-16-12-23(28-6)13(2)19(20(21(16)25)22(23)29-14(3)24)15-9-10-17(26-4)18(11-15)27-5/h7,9-13,19-20,22H,1,8H2,2-6H3/t13-,19+,20-,22+,23+/m1/s1 [(1S,5R,6R,7R,8S)-7-(3,4-dimethoxyphenyl)-5-methoxy-6-methyl-2-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-3-enyl] acetate 400.19 3083437 CHEMBL594049 BXGC0017737 n.a C13H28 UZTXSMATBUWDDZ-CYBMUJFWSA-N CCCCCCCC[C@@H](CCC)C InChI=1S/C13H28/c1-4-6-7-8-9-10-12-13(3)11-5-2/h13H,4-12H2,1-3H3/t13-/m1/s1 (4R)-4-methyldodecane 184.22 92178749 BXGC0017738 Iridotectoral A C30H46O5 UYSHRHKOHCLBCE-PHRMGERWSA-N OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@]21CC(OC2O)/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)(C)O InChI=1S/C30H46O5/c1-21(2)10-7-11-22(3)12-8-13-23(4)18-25-19-30(28(33)35-25)27(14-9-17-31)26(24(5)20-32)15-16-29(30,6)34/h8,10,12-13,18,20,25,27-28,31,33-34H,7,9,11,14-17,19H2,1-6H3/b13-8+,22-12+,23-18+,26-24-/t25?,27-,28?,29+,30+/m1/s1 (2Z)-2-[(5R,6S,10R)-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-3-[(1E,3E,5E)-2,6,10-trimethylundeca-1,3,5,9-tetraenyl]-2-oxaspiro[4.5]decan-9-ylidene]propanal 486.33 11969877 CHEMBL1970520 BXGC0017739 n.a C38H54O6 SHTKYNKUOCCDOU-WOCGINDNSA-N O=C(OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2O)CCC(C1)(C)C)C)C)/C=C/c1ccc(cc1)O InChI=1S/C38H54O6/c1-33(2)17-19-38(22-33)20-18-36(5)26(31(38)42)12-13-29-34(3)21-27(40)32(43)35(4,28(34)15-16-37(29,36)6)23-44-30(41)14-9-24-7-10-25(39)11-8-24/h7-12,14,27-29,31-32,39-40,42-43H,13,15-23H2,1-6H3/b14-9+/t27-,28-,29-,31-,32+,34+,35+,36-,37-, [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 606.39 76310168 CHEMBL3104847 BXGC0017740 Operculinoside D C48H82O19 OHBOIROQVADHLU-COBIJELOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)C[C@H]([C@@H]3[C@]2(C)CC[C@H](O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O19/c1-43(2)26-11-15-46(6)27(45(26,5)14-12-28(43)64-42-39(36(58)33(55)25(20-51)63-42)65-40-37(59)34(56)31(53)23(18-49)61-40)10-9-21-30(22(52)17-47(21,46)7)48(8)16-13-29(66-48)44(3,4)67-41-38(60)35(57)32(54)24(19-50)62-41/h21-42,49-60H,9-20H (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,16R,17R)-16-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-y 962.55 54671550 CHEMBL1910829 BXGC0017741 Magnolin C23H28O7 MFIHSKBTNZNJIK-WWLNLUSPSA-N COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21-,22+/m0/s1 (3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 416.18 10454576 BXGC0017742 elloxazinone B C14H9N3O5 KWCIFDPCOYGUFV-UHFFFAOYSA-N OC(=N)c1c2nc3cc(ccc3oc2cc(=O)c1N)C(=O)O InChI=1S/C14H9N3O5/c15-11-7(18)4-9-12(10(11)13(16)19)17-6-3-5(14(20)21)1-2-8(6)22-9/h1-4H,15H2,(H2,16,19)(H,20,21) 8-amino-9-carbamoyl-7-oxophenoxazine-2-carboxylic acid 299.05 16658737 BXGC0017743 Multiflorin B C27H30O15 ZCSDEGFPWXFQLB-WRHRXROUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 5319938 CHEMBL503913 BXGC0017744 Secoswartzianin A C15H20O2 PWSPHWLLNDWGKG-ZUZCIYMTSA-N O=c1oc(C)c2c(c1)[C@]1(C)C[C@@H]1CC(C2)(C)C InChI=1S/C15H20O2/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(16)17-9/h5,10H,6-8H2,1-4H3/t10-,15+/m0/s1 (7aS,8aR)-4,6,6,8a-tetramethyl-5,7,7a,8-tetrahydrocyclopropa[7,8]cyclohepta[3,5-b]pyran-2-one 232.15 10443954 CHEMBL526380 BXGC0017745 n.a C17H16O4 ZCFLGZLKECDZFW-UHFFFAOYSA-N O=C(C=Cc1ccc(cc1)O)OCCc1ccc(cc1)O InChI=1S/C17H16O4/c18-15-6-1-13(2-7-15)5-10-17(20)21-12-11-14-3-8-16(19)9-4-14/h1-10,18-19H,11-12H2 2-(4-hydroxyphenyl)ethyl 3-(4-hydroxyphenyl)prop-2-enoate 284.1 86163337 BXGC0017746 Cyclotetracosane C24H48 OOTMSKDHDITFHF-UHFFFAOYSA-N C1CCCCCCCCCCCCCCCCCCCCCCC1 InChI=1S/C24H48/c1-2-4-6-8-10-12-14-16-18-20-22-24-23-21-19-17-15-13-11-9-7-5-3-1/h1-24H2 cyclotetracosane 336.38 520449 BXGC0017747 Rabdocoetsin D C22H30O6 XOKJELIQVHCONO-FDHBPYDESA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@]3(C[C@@H]4C(CC[C@@H]1O)(C)C)O)C(=O)C2=C InChI=1S/C22H30O6/c1-11-13-7-14(28-12(2)23)17-20-10-27-22(26,21(17,8-13)18(11)25)9-15(20)19(3,4)6-5-16(20)24/h13-17,24,26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,20+,21+,22+/m1/s1 390.2 44559706 CHEMBL460858 BXGC0017748 n.a C21H26O7 UBLWVDAGKZUFHH-HNNXBMFYSA-N OCc1cc(C)cc(c1Oc1ccc(c(c1C(=O)O)OC)[C@H](CC(C)C)O)O InChI=1S/C21H26O7/c1-11(2)7-15(23)14-5-6-17(18(21(25)26)20(14)27-4)28-19-13(10-22)8-12(3)9-16(19)24/h5-6,8-9,11,15,22-24H,7,10H2,1-4H3,(H,25,26)/t15-/m0/s1 6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-[(1S)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid 390.17 71608329 BXGC0017749 confertifolin C15H22O2 ZERYGJQXPPRRCW-SWLSCSKDSA-N O=C1OCC2=C1CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15+/m0/s1 (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one 234.16 442187 BXGC0017750 3'-Methoxydaidzein C16H12O5 MUYAUELJBWQNDH-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one 284.07 5319422 CHEMBL450602 BXGC0017751 n.a C43H70O17 GLCAJOUJAOFFLD-YZGPMJIOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H](C2(CO)CO)CC[C@]2([C@@H]3CC=C3[C@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C43H70O17/c1-38(2)11-12-43(37(55)56-6)21(13-38)20-7-8-25-39(3)14-22(48)34(42(18-46,19-47)26(39)9-10-40(25,4)41(20,5)15-27(43)49)60-36-32(54)33(29(51)24(17-45)58-36)59-35-31(53)30(52)28(50)23(16-44)57-35/h7,21-36,44-54H,8-19H2,1-6H3/t21-,22-,23+,2 858.46 BXGC0017752 n.a C36H48O19 KLQXMRBGMLHBBQ-VYBHWCLHSA-N COc1ccc(cc1O)CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C\c1ccc(c(c1)OC)O InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6-/t16-, 784.28 BXGC0017753 Terpecurcumin L C36H44O6 NWEYCPRNIYPLIB-YJJQOZCHSA-N COc1cc(ccc1O)[C@H]1C2C[C@@H](C([C@@H]1C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)C=C2C)C(CCC=C(C)C)C InChI=1S/C36H44O6/c1-21(2)8-7-9-22(3)27-20-28-23(4)16-29(27)36(35(28)25-12-15-31(39)34(18-25)42-6)32(40)19-26(37)13-10-24-11-14-30(38)33(17-24)41-5/h8,10-19,22,27-29,35-39H,7,9,20H2,1-6H3/b13-10+,26-19-/t22?,27-,28?,29?,35+,36-/m1/s1 (2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(5S,6S,8R)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-8-(6-methylhept-5-en-2-yl)-5-bicyclo[2.2.2]oct-2-enyl]penta-2,4-dien-1-one 572.31 102230687 BXGC0017754 Spiraeoside C21H20O12 OIUBYZLTFSLSBY-UHFFFAOYSA-N OCC1OC(Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)C(C(C1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2 3,5,7-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 464.1 12442954 BXGC0017755 n.a C17H24O3 JSEBWGTWIOLTFP-YPIDSRPYSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H]3C(C1(C)C)[C@H]2C(=O)C=C3C)C InChI=1S/C17H24O3/c1-9-8-11(19)14-15-13(9)17(14,5)7-6-12(16(15,3)4)20-10(2)18/h8,12-15H,6-7H2,1-5H3/t12-,13-,14+,15?,17+/m0/s1 276.17 10588505 BXGC0017756 Fumaricine C21H23NO5 QDNMFIYGVRUVCE-LEWJYISDSA-N COc1cc2c(cc1OC)CCN([C@@]12Cc2c([C@@H]1O)c1OCOc1cc2)C InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1 (1R,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol 369.16 442236 BXGC0017757 Androstenedione C19H26O2 AEMFNILZOJDQLW-QAGGRKNESA-N O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 286.19 6128 DB01536 ASD 91713 CHEMBL274826 BXGC0017758 n.a C16H22O6 JTMPYXWQKWKIRR-MRXNPFEDSA-N CC(=O)OCc1ccc(c(c1)O)[C@@](COC(=O)C(C)C)(O)C InChI=1S/C16H22O6/c1-10(2)15(19)22-9-16(4,20)13-6-5-12(7-14(13)18)8-21-11(3)17/h5-7,10,18,20H,8-9H2,1-4H3/t16-/m1/s1 310.14 BXGC0017759 n.a C19H30N8O8 GVLLATLXQPLOAJ-XQDIGRRASA-N OC[C@@H](C(=N[C@@H]1C=C[C@H](O[C@H]1[C@@](C(=O)O)(CCCNC(=N)N)O)n1cc(CO)c(=N)nc1O)O)N InChI=1S/C19H30N8O8/c20-10(8-29)15(30)25-11-2-3-12(27-6-9(7-28)14(21)26-18(27)33)35-13(11)19(34,16(31)32)4-1-5-24-17(22)23/h2-3,6,10-13,28-29,34H,1,4-5,7-8,20H2,(H,25,30)(H,31,32)(H2,21,26,33)(H4,22,23,24)/t10-,11+,12-,13+,19+/m0/s1 498.22 BXGC0017760 Urechitoxin C38H58O14 ITYAEKHTQKSNBZ-LZDXGJHISA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21+,22-,23-,24 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclo 738.38 171542 BXGC0017761 donnaienin C C37H66O9 MULMKVZTRRCCJX-VFHXHHDVSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@](OC1=O)(C)O)OC(=O)C)O)O)O InChI=1S/C37H66O9/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34-24-25-35(45-34)33(41)23-18-17-20-30(39)19-14-13-15-21-31(44-28(2)38)26-29-27-37(3,43)46-36(29)42/h27,30-35,39-41,43H,4-26H2,1-3H3/t30-,31-,32-,33-,34-,35-,37+/m1/s1 654.47 44559052 CHEMBL500505 BXGC0017762 Iandonoside B C26H38O14 FXBQHLKUFHKBNN-LVIKPBPKSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@]4(O)OC[C@]52[C@@H](C3)OC(=O)[C@H]([C@]5([C@H]([C@H]4O)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H38O14/c1-8-4-11(38-21-16(30)15(29)14(28)12(6-27)39-21)18(32)23(3)10(8)5-13-24-7-37-26(36,22(23)24)17(31)9(2)25(24,35)19(33)20(34)40-13/h4,9-19,21-22,27-33,35-36H,5-7H2,1-3H3/t9-,10-,11-,12+,13+,14+,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26-/ 574.23 102017603 BXGC0017763 n.a C15H20Br4O3 VKCGWMHGGUSMKL-CYMKESKFSA-N C#C[C@@H]([C@H]1C[C@H]([C@H](O1)[C@H]([C@H]1O[C@@H](CC)[C@@H](C[C@@H]1Br)Br)Br)O)Br InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10+,11-,12+,13-,14-,15-/m0/s1 563.81 BXGC0017764 n.a C22H22O12 CQLRUIIRRZYHHS-LDZBLPKXSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22-/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 BXGC0017765 n.a C25H18O5 BQMXXGSXHXSQHS-RUZDIDTESA-N COc1cc2OC(=O)[C@]3(c2c2c1c1ccc(cc1cc2)O)CCc1c3ccc(c1)O InChI=1S/C25H18O5/c1-29-20-12-21-23(18-5-2-13-10-15(26)3-6-17(13)22(18)20)25(24(28)30-21)9-8-14-11-16(27)4-7-19(14)25/h2-7,10-12,26-27H,8-9H2,1H3/t25-/m1/s1 398.12 BXGC0017766 (3beta,5beta)-3-Hydroxy-20-oxo-21-norcholane-14,16-diene-24-oic acid methyl ester C24H34O4 XKVKXGBAWKDMBY-SPUBCZGMSA-N COC(=O)CCC(=O)C1=CC=C2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O InChI=1S/C24H34O4/c1-23-12-10-16(25)14-15(23)4-5-17-18-6-7-20(21(26)8-9-22(27)28-3)24(18,2)13-11-19(17)23/h6-7,15-17,19,25H,4-5,8-14H2,1-3H3/t15-,16+,17+,19+,23+,24+/m1/s1 methyl 4-[(3S,5R,8R,9S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoate 386.25 72701756 CHEMBL2431147 BXGC0017767 n.a C40H56O4 SZCBXWMUOPQSOX-SHBSHWABSA-N C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)\C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t3 (1R,3S,6S)-6-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 600.42 12358665 BXGC0017768 (2S)-1,1-[Naphthalene-1,8-diylbis(oxy)]-3beta-chlorotetralin-2alpha,4alpha,5-triol C20H15ClO5 HMNTVNBFGYYJPC-IPMKNSEASA-N Cl[C@H]1[C@H](O)c2c(O)cccc2C2([C@@H]1O)Oc1cccc3c1c(O2)ccc3 InChI=1S/C20H15ClO5/c21-17-18(23)16-11(6-3-7-12(16)22)20(19(17)24)25-13-8-1-4-10-5-2-9-14(26-20)15(10)13/h1-9,17-19,22-24H/t17-,18+,19+/m0/s1 370.06 51354127 BXGC0017769 Arvenin II C38H58O13 KSENPDOZJGRJHR-GPWVBDSWSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C(=O)C[C@]5([C@@]([C@@H]4CC=C3C(C2=O)(C)C)(C)C[C@H]([C@@H]5[C@](C(=O)CCC(OC(=O)C)(C)C)(O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H58O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,20-24,27-30,32,39,41,44-46,48H,11-17H2,1-9H3/t20-,21-,22+,23-,24+,27-,28 [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl 722.39 101306925 CHEMBL4207693 BXGC0017770 Helveticosol C29H44O9 KISYRRMFQYIIFQ-YBUIGGMOSA-N OC[C@@]12CC[C@@H](C[C@@]2(O)CCC2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3/t16-,18+,19-,20+,21?,22+,24+,25-,26-,27+,28+,29+/m1/s1 3-[(3S,5S,9S,10R,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 536.3 10369931 BXGC0017771 Glaucocalyxin B C22H30O5 LSUXOKVMORWDLT-KEXKRWMXSA-N CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@H](O)C[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C(=O)C2=C InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1 374.21 14193399 CHEMBL563681 BXGC0017772 Patuletin 3-glucuronide C22H20O14 VBYFRNFQCXODLK-RKOWQZNSSA-N COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@H](C(=O)O)[C@H](C(C1O)O)O InChI=1S/C22H20O14/c1-33-18-9(25)5-10-11(12(18)26)13(27)19(17(34-10)6-2-3-7(23)8(24)4-6)35-22-16(30)14(28)15(29)20(36-22)21(31)32/h2-5,14-16,20,22-26,28-30H,1H3,(H,31,32)/t14?,15-,16?,20-,22+/m0/s1 (2S,3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 508.09 44259801 BXGC0017773 n.a C25H28O6 NHOGFBJEVGZZMY-CQSZACIVSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)C[C@H](C(=C)C)C)O InChI=1S/C25H28O6/c1-12(2)7-8-15-21-19(11-18(27)25(15)30-6)31-20-10-17(26)16(9-14(5)13(3)4)23(28)22(20)24(21)29/h7,10-11,14,26-28H,3,8-9H2,1-2,4-6H3/t14-/m1/s1 424.19 BXGC0017774 Hydroxysecobarbital C12H18N2O4 UDJWOFMFUFEJJY-UHFFFAOYSA-N C=CCC1(C(CC(O)C)C)C(=NC(=O)N=C1O)O InChI=1S/C12H18N2O4/c1-4-5-12(7(2)6-8(3)15)9(16)13-11(18)14-10(12)17/h4,7-8,15H,1,5-6H2,2-3H3,(H2,13,14,16,17,18) 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione 254.13 534528 BXGC0017775 alpha-Hydroxyacetoguaiacone C9H10O4 QNMANLUEFQNQCX-UHFFFAOYSA-N OCC(=O)c1ccc(c(c1)OC)O InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone 182.06 87530 CHEMBL592620 BXGC0017776 cyanin chloride C27H30O16.ClH QDVZZZBBPRFPDG-DHJOXOLYSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)[O-])O)[C@@H]([C@H]([C@@H]1O)O)O.Cl InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1 (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride 611.16 164999 BXGC0017777 n.a C30H48O2 BDMVLHLIVNRVFA-PWXAHHPDSA-N O=C1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)CCC(=O)C1(C)C)C)C InChI=1S/C30H48O2/c1-25(2)19-11-17-29(7)21(27(19,5)15-13-23(25)31)9-10-22-28(6)16-14-24(32)26(3,4)20(28)12-18-30(22,29)8/h19-22H,9-18H2,1-8H3/t19-,20-,21-,22+,27+,28+,29-,30-/m1/s1 440.37 BXGC0017778 cinchonain I b C25H22O8 DKTDHUGOEJFFSN-BIENJYKASA-N O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)C[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O InChI=1S/C25H22O8/c26-17-3-1-11(5-21(17)30)13-7-16-15(8-19(13)28)20(29)10-23-25(16)14(9-24(32)33-23)12-2-4-18(27)22(31)6-12/h1-6,10,13-14,19,26-31H,7-9H2/t13-,14+,19-/m1/s1 (1S,8R,9R)-1,9-bis(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,7,8,9,10-hexahydrobenzo[f]chromen-3-one 450.13 44575964 CHEMBL489954 BXGC0017779 methyl linolenate C19H32O2 DVWSXZIHSUZZKJ-YSTUJMKBSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10- methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 292.24 5319706 CHEMBL1172198 BXGC0017780 n.a C16H18O9 GYFFKZTYYAFCTR-ZNEHSRBWSA-N O=C(O[C@@H]1[C@H](O)C[C@](C[C@H]1O)(O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16-/m1/s1 354.1 BXGC0017781 2-Tetradecyloxirane C16H32O DSZTYVZOIUIIGA-UHFFFAOYSA-N CCCCCCCCCCCCCCC1OC1 InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3 2-tetradecyloxirane 240.25 23741 CHEMBL1606644 BXGC0017782 3beta,6beta-Dihydroxy-11-oxo-5alpha-oleana-12-ene-28-oic acid C30H46O5 NWYZSLIMGFTIHU-RZBIXZALSA-N O=C1C=C2[C@@H]3CC(C)(C)CC[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1[C@@H](C2)O)(C)C)O)C)C)C(=O)O InChI=1S/C30H46O5/c1-25(2)10-12-30(24(34)35)13-11-28(6)17(18(30)15-25)14-19(31)23-27(5)9-8-21(33)26(3,4)22(27)20(32)16-29(23,28)7/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20+,21-,22-,23+,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8R,8aR,10S,12aS,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid 486.33 11691621 CHEMBL499599 BXGC0017783 3-[6-O-(3,4-Dihydroxycinnamoyl)-beta-D-galactopyranosyloxy]-4',5,7-trihydroxy-3'-methoxyflavone C31H28O15 WSOXPMMZVRFANO-OVIBHWRASA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C31H28O15/c1-42-20-9-14(4-6-17(20)34)29-30(26(39)24-19(36)10-15(32)11-21(24)44-29)46-31-28(41)27(40)25(38)22(45-31)12-43-23(37)7-3-13-2-5-16(33)18(35)8-13/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25+,27+,28-,31+/m1/s1 [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.14 10100672 CHEMBL444193 BXGC0017784 (1R,2S)-1-(4-Methoxyphenyl)-2-(beta-D-glucopyranosyloxy)-1-propanol C16H24O8 JYWSARFDLXXOHT-IBAHWZRKSA-N OC[C@H]1O[C@@H](O[C@H]([C@@H](c2ccc(cc2)OC)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11+,12-,13+,14-,15+,16+/m0/s1 (2R,3R,4S,5S,6R)-2-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 344.15 10497611 BXGC0017785 12-docosenoic acid C22H42O2 XMABYTBFOIFDNU-ZHACJKMWSA-N CCCCCCCCC/C=C/CCCCCCCCCCC(=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-11H,2-9,12-21H2,1H3,(H,23,24)/b11-10+ (E)-docos-12-enoic acid 338.32 14671634 BXGC0017786 12-Methoxycalanolide A C23H28O5 KEWWSURXGADRPV-VPZZIHKRSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](OC)[C@@H]([C@H](O1)C)C InChI=1S/C23H28O5/c1-7-8-14-11-16(24)27-22-17(14)21-15(9-10-23(4,5)28-21)20-18(22)19(25-6)12(2)13(3)26-20/h9-13,19H,7-8H2,1-6H3/t12-,13-,19+/m1/s1 384.19 454255 CHEMBL92528 BXGC0017787 Camelliagenin D C30H48O6 PADNECYMNLPKRN-NVBHEBTASA-N OC[C@]12C(O)CC3(C(=CCC4[C@@]3(C)CCC3[C@]4(C)CC[C@@H]([C@@]3(C)C=O)O)C2CC([C@H](C1O)O)(C)C)C InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3/t18?,19?,20?,21-,22?,23-,24?,26-,27-,28+,29?,30-/m0/s1 (3S,4S,6aR,8aR,10R,14bR)-3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde 504.35 5315634 BXGC0017788 n.a C22H22O12 NAQNISJXKDSYJD-DTXGGWOESA-N COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15+,17-,18+,22-/m1/s1 478.11 BXGC0017789 6-Caprolactone C6H10O2 JBFHTYHTHYHCDJ-YFKPBYRVSA-N CC[C@H]1CCC(=O)O1 InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3/t5-/m0/s1 (5S)-5-ethyloxolan-2-one 114.07 5325911 BXGC0017790 coniferyl alcohol C10H12O3 JMFRWRFFLBVWSI-NSCUHMNNSA-N OC/C=C/c1ccc(c(c1)OC)O InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ 4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol 180.08 1549095 N7I CHEMBL501870 BXGC0017791 N-Methylpelletierine C9H17NO TYHJMEIBGDDCPA-SECBINFHSA-N CC(=O)C[C@H]1CCCCN1C InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/t9-/m1/s1 1-[(2R)-1-methylpiperidin-2-yl]propan-2-one 155.13 1548928 BXGC0017792 SOLANIGROSIDE D C55H88O27 JEHDEIWQIITMKD-AWIKYMJCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)OC(=O)[C@@H](C[C@@H]3O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O InChI=1S/C55H88O27/c1-19-12-32(60)55(82-47(19)70)20(2)33-29(81-55)14-26-24-7-6-22-13-23(8-10-53(22,4)25(24)9-11-54(26,33)5)74-51-45(79-50-41(68)38(65)34(61)21(3)73-50)42(69)43(31(16-57)76-51)77-52-46(80-49-40(67)36(63)28(59)18-72-49)44(37(64)30(15-56)75-5 1180.55 16083121 CHEMBL506199 BXGC0017793 Lespeflorin J2 C46H46O10 PVSGPDNIJGJLPD-LEEIDUJMSA-N COc1ccc(c(c1)O)c1oc2c(c1C(=O)c1cc3[C@@H]4COc5c([C@@H]4Oc3c(c1O)CC=C(C)C)ccc(c5CC=C(C)C)O)cc(c(c2CC=C(C)C)O)O InChI=1S/C46H46O10/c1-22(2)8-12-26-35(47)17-16-30-42(26)54-21-34-31-19-33(39(50)28(13-9-23(3)4)43(31)55-45(30)34)41(52)38-32-20-37(49)40(51)29(14-10-24(5)6)44(32)56-46(38)27-15-11-25(53-7)18-36(27)48/h8-11,15-20,34,45,47-51H,12-14,21H2,1-7H3/t34-,45-/m0/s 758.31 25243077 CHEMBL556752 BXGC0017794 n.a C35H52O7 ZOAZAXICYHOXKH-BCHORRIJSA-N C[C@@H](CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)/C(=C/CCC1=CC[C@H](CC1=O)C(=C)C)/C)CCCC1=CC[C@@H](CC1)C(=C)C InChI=1S/C35H52O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29,31-33,35,37-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27+,29-,31-,32+,33-,35-/m1 584.37 BXGC0017795 Methylhesperidin C29H36O15 GUMSHIGGVOJLBP-CTUUZZHSSA-N COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27-,28+,29+/m0/s1 (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 624.21 3035218 BXGC0017796 Deoxyandrographolide C20H30O4 GVRNTWSGBWPJGS-YSDSKTICSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 334.21 11624161 CHEMBL415768 BXGC0017797 DT-13 C44H70O17 XTGHTMMHUVFPBQ-REMFXBNYSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@@H]([C@@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(CO2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H70O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(60-40-36(53)34(51)33(50)28(15-45)57-40)37(31(48)20(3)56-41)59-39-35(52)32(49)26(47)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3 870.46 101514160 BXGC0017798 lucidin C15H10O5 AMIDUPFSOUCLQB-UHFFFAOYSA-N OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione 270.05 10163 BXGC0017799 alpha-Elemolic acid methyl ester C31H50O3 DZGFGFULCQNZTI-ZOCRTITISA-N COC(=O)[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CCC=C(C)C InChI=1S/C31H50O3/c1-20(2)10-9-11-21(27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h10,21-22,25-26,32H,9,11-19H2,1-8H3/t21-,22-,25-,26+,29+,30-,31+/m0/s1 methyl (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate 470.38 102253061 BXGC0017800 beta-Bisabolene C15H24 XZRVRYFILCSYSP-HNNXBMFYSA-N CC(=CCCC(=C)[C@@H]1CCC(=CC1)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1 (4R)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene 204.19 68128 CHEMBL444389 BXGC0017801 Commersonine C51H85NO21 JNFOOEMBPCLHEP-NLRYXJPGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@H]3N2C[C@H](CC3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C51H85NO21/c1-20-5-8-27-21(2)33-28(52(27)15-20)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,33)4)66-46-42(65)39(62)43(32(19-56)70-46)71-49-45(73-48-41(64)38(61)35(58)30(17-54)68-48)44(36(59)31(18-55)69-49)72-47-40(63)37(60)34(57)29(16-53) 1047.56 185997 BXGC0017802 n.a C69H102O31 FVWWKTQCICTOAX-CRWAFTDKSA-N COc1ccc(cc1)/C=C/C(=O)O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@ InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99- 1426.64 BXGC0017803 n.a C17H16O6 OITGKZXQKMPATO-CYBMUJFWSA-N COc1cc(ccc1O)[C@H]1CC(=O)c2c(O1)cc(c(c2O)C)O InChI=1S/C17H16O6/c1-8-11(19)6-15-16(17(8)21)12(20)7-13(23-15)9-3-4-10(18)14(5-9)22-2/h3-6,13,18-19,21H,7H2,1-2H3/t13-/m1/s1 316.09 BXGC0017804 polygodial C15H22O2 AZJUJOFIHHNCSV-RGPPAHDHSA-N O=CC1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12?,13-,15+/m0/s1 (4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde 234.16 11413654 BXGC0017805 (S)-(+)-Siphonodiol C23H24O2 QNUJNVFQFSGZFW-HBPAHATJSA-N C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C[C@@H](CO)O InChI=1S/C23H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24/h1,3-4,9-10,23-25H,5-8,15-17,22H2/b4-3-,10-9-/t23-/m0/s1 (2S,14Z,20Z)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2-diol 332.18 17752718 BXGC0017806 brandioside C37H48O20 RIHCCESRYIALPG-LQTIFAKJSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9 [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 812.27 11765904 BXGC0017807 3,8,9-Trimethyl-7-hydroxy-4,5-propano-4,6-dihydroquinoline-9,11(4)-diene-6-one C15H13NO2 GSWNGVOZZZCECM-UHFFFAOYSA-N OC1=C(C)c2ncc(c3c2c(C1=O)c(C)cc3)C InChI=1S/C15H13NO2/c1-7-4-5-10-8(2)6-16-13-9(3)14(17)15(18)11(7)12(10)13/h4-6,17H,1-3H3 239.09 136239438 CHEMBL2386323 BXGC0017808 Cylindrocyclophane Ab4 C36H52Br4O6 OAOGUBBGJGDGQT-PLKRWIMUSA-N BrC(CCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Br)Br)Br InChI=1S/C36H52Br4O6/c1-21-9-3-5-11-23(13-7-15-31(37)38)34-29(43)19-26(20-30(34)44)36(46)22(2)10-4-6-12-24(14-8-16-32(39)40)33-27(41)17-25(35(21)45)18-28(33)42/h17-24,31-32,35-36,41-46H,3-16H2,1-2H3/t21-,22-,23+,24+,35+,36+/m0/s1 896.05 46939504 CHEMBL1224865 BXGC0017809 Chasmanine C25H41NO6 DBODJJZRZFZBBD-RIVIBFSZSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24-,25+/m1/s1 451.29 20055812 CHEMBL2227793 BXGC0017810 Tiliacorine C36H36N2O5 DQIJJKSVYLLDQW-WUFINQPMSA-N COc1cc2CCN([C@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)C InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28+/m0/s1 576.26 14527218 CHEMBL2017491 BXGC0017811 2,10-diburomo-3-chloro-alpha-chamigrene C15H23Br2Cl ZPXHDWNADVHCRP-NZBPQXDJSA-N CC1=CC[C@@H](C([C@]21CC[C@]([C@H](C2)Br)(C)Cl)(C)C)Br InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h5,11-12H,6-9H2,1-4H3/t11-,12-,14-,15+/m0/s1 (4S,6R,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-ene 395.99 100955279 BXGC0017812 P-chlorophenoxylactic Acid C9H9ClO4 HYNAIYBUUSJFKL-UHFFFAOYSA-N OC(C(=O)O)COc1ccc(cc1)Cl InChI=1S/C9H9ClO4/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8,11H,5H2,(H,12,13) 3-(4-chlorophenoxy)-2-hydroxypropanoic acid 216.02 101174 BXGC0017813 Kuwanon M C50H48O12 YWQPZNOGOSHEGB-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C2C=C(C)CC(C2C(O1)c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)(C)C)c1ccc(cc1O)O)C InChI=1S/C50H48O12/c1-22(2)8-12-29-43(58)39-34(55)19-35(56)41(48(39)62-46(29)28-15-11-26(52)18-33(28)54)49-42-31(16-24(5)21-50(42,6)7)38-37(60-49)20-36(57)40-44(59)30(13-9-23(3)4)45(61-47(38)40)27-14-10-25(51)17-32(27)53/h8-11,14-20,31,42,49,51-57H,12-13, 2-(2,4-dihydroxyphenyl)-8-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-enyl)-8,8a,10,12a-tetrahydroisochromeno[3,4-h]chromen-4-one 840.31 5481959 BXGC0017814 n.a C22H36O3 ODNWYCSHXNROPY-BDTXQGIKSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(C)O)C InChI=1S/C22H36O3/c1-14(23)25-18-9-10-20(4)16(19(18,2)3)8-11-22-12-15(6-7-17(20)22)21(5,24)13-22/h15-18,24H,6-13H2,1-5H3/t15-,16-,17+,18+,20-,21-,22+/m1/s1 348.27 BXGC0017815 EUPATOROXIN C20H24O8 QUSNLLJZMPVTTC-ZDHOEGKISA-N C/C=C(\C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 392.15 5281462 CHEMBL399672 BXGC0017816 7-Hydroxy-6-Methoxy-3-(4'-Hydroxybenzyl)Coumarin C17H14O5 AEFXNURLAGMDLH-UHFFFAOYSA-N COc1cc2cc(Cc3ccc(cc3)O)c(=O)oc2cc1O InChI=1S/C17H14O5/c1-21-16-8-11-7-12(6-10-2-4-13(18)5-3-10)17(20)22-15(11)9-14(16)19/h2-5,7-9,18-19H,6H2,1H3 7-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methoxychromen-2-one 298.08 44479224 CHEMBL1080242 BXGC0017817 n.a C17H22O CHURXZSRNKTJKF-LKCIYOFESA-N C=CCCCC/C=C/C=C/C#CC#C[C@H](CC)O InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3,9-12,17-18H,1,4-8H2,2H3/b10-9+,12-11+/t17-/m0/s1 242.17 BXGC0017818 n.a C11H17N3O6 RMAHGNDIHNOZMD-LJQSUJOQSA-N N=C1N[C@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@H]1[C@@H]([C@@H]2O[C@@]([C@H]3O)(O1)O)C InChI=1S/C11H17N3O6/c1-2-4-3-7(16)13-9(12)14-10(3)6(15)5(2)20-11(18,19-4)8(10)17/h2-8,15-18H,1H3,(H3,12,13,14)/t2-,3-,4+,5-,6-,7-,8+,10-,11+/m1/s1 287.11 90669996 CHEMBL3233266 BXGC0017819 1,6-OCTADIENE C8H14 RJUCIROUEDJQIB-UHFFFAOYSA-N C=CCCCC=CC InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4,6H,1,5,7-8H2,2H3 octa-1,6-diene 110.11 19461 BXGC0017820 Microdontin A C30H28O11 OWGCMMINSKNONQ-IWTSKDHTSA-N OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C30H28O11/c31-12-15-10-18-23(17-2-1-3-19(33)24(17)27(37)25(18)20(34)11-15)30-29(39)28(38)26(36)21(41-30)13-40-22(35)9-6-14-4-7-16(32)8-5-14/h1-11,21,23,26,28-34,36,38-39H,12-13H2/b9-6+/t21-,23+,26-,28+,29-,30+/m1/s1 [(2R,3S,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 564.16 101629131 BXGC0017821 3-[2-(1,3-Benzodioxol-5-Yl)-7-Methoxy-1-Benzofuran-5-Yl]Propyl (2S)-2-Methylbutanoate C24H26O6 MGCSMWCSVJYFBV-HNNXBMFYSA-N CC[C@@H](C(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2)C InChI=1S/C24H26O6/c1-4-15(2)24(25)27-9-5-6-16-10-18-13-20(30-23(18)22(11-16)26-3)17-7-8-19-21(12-17)29-14-28-19/h7-8,10-13,15H,4-6,9,14H2,1-3H3/t15-/m0/s1 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate 410.17 56598865 50355400 CHEMBL1834810 BXGC0017822 Esculentoside S C42H66O16 XPZGXZBKRPZWMJ-IUYHOEDPSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@](C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@@H]([C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)(C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O16/c1-37(35(52)54-6)11-13-42(36(53)58-34-31(51)29(49)28(48)24(17-43)56-34)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(57-33-30(50)27(47)23(46)18-55-33)39(3,19-44)25(38)9-10-41(26,40)5/h7,21-34,43-51H,8-19H2,1-6H3/t21-,22-,23+,24+,25+ 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,1 826.44 44448111 CHEMBL254344 BXGC0017823 Camelliagenin C C30H50O5 SPCSEMLFKVZFJN-CUCCWGAISA-N OC[C@@]12[C@@H](O)CC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)(C)C InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1 (3S,4R,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol 490.37 10051276 BXGC0017824 5-Deoxyribitol C5H12O4 FJGNTEKSQVNVTJ-VPENINKCSA-N OC[C@H]([C@@H]([C@@H](O)C)O)O InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3/t3-,4+,5+/m0/s1 (2R,3R,4S)-pentane-1,2,3,4-tetrol 136.07 10796790 BXGC0017825 (4E,6E)-1,7-Diphenylhepta-4,6-Dien-3-One C19H18O OWMJDOUOHDOUFG-FNCQTZNRSA-N O=C(CCc1ccccc1)/C=C/C=C/c1ccccc1 InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8+ (4E,6E)-1,7-diphenylhepta-4,6-dien-3-one 262.14 5317598 CHEMBL461082 BXGC0017826 hongencaotone C40H50O5 FDZOSTAWHXJLCT-TURKYLLISA-N CC(C1=CC2=C[C@H]3Oc4c(O[C@]53[C@@](C2=C(C1=O)O)(C)CCCC5(C)C)c(cc1c4[C@]2(C)CCCC(C2=CC1=O)(C)C)C(C)C)C InChI=1S/C40H50O5/c1-21(2)24-17-23-18-29-40(37(7,8)14-12-16-39(40,10)30(23)33(43)32(24)42)45-34-25(22(3)4)19-26-27(41)20-28-36(5,6)13-11-15-38(28,9)31(26)35(34)44-29/h17-22,29,43H,11-16H2,1-10H3/t29-,38-,39+,40+/m1/s1 610.37 10326402 CHEMBL508942 BXGC0017827 Periplocymarin C30H46O8 XRWQBDJPMXRDOQ-IGLPKLRXSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23-,25+,26+,27-,28-,29+,30+/m1/s1 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 11800467 BXGC0017828 n.a C54H80O19 WRSRWWCYWUIAJH-CVNGJWRWSA-N CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C54H80O19/c1-27-45(58)37(63-8)24-43(65-27)73-48-30(4)68-44(25-38(48)64-9)72-47-29(3)67-42(23-36(47)57)71-46-28(2)66-41(22-35(46)56)69-34-16-17-50(6)33(21-34)15-18-53(61)39(50)26-40(70-49(59)32-13-11-10-12-14-32)51(7)52(60,31(5)55)19-20-54(51,53)6 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methylox 1032.53 101841589 BXGC0017829 alpha-solamargine C45H73NO16 QCTMYNGDIBTNSK-LFRCBARCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1 883.49 73410 BXGC0017830 STIGMASTEROL C29H48O HCXVJBMSMIARIN-BGDBIVFESA-N CC[C@@H](C(C)C)/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 12314479 BXGC0017831 n.a C20H30O3 PNIXSRYDZHWMFH-OGNFBWPZSA-N O=C1OCC(=CC[C@H]2C(=C)[C@@H](O)C[C@@H]3[C@]2(C)CCCC3(C)C)C1 InChI=1S/C20H30O3/c1-13-15(7-6-14-10-18(22)23-12-14)20(4)9-5-8-19(2,3)17(20)11-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/t15-,16-,17-,20+/m0/s1 318.22 BXGC0017832 6beta-C-Glucopyranosyl-5,7-dihydroxy-2-isopropylchromone C18H22O9 NSNHBTNFVNVELM-PWUYNPNPSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)C(C)C InChI=1S/C18H22O9/c1-6(2)9-3-7(20)12-10(26-9)4-8(21)13(15(12)23)18-17(25)16(24)14(22)11(5-19)27-18/h3-4,6,11,14,16-19,21-25H,5H2,1-2H3/t11-,14-,16+,17-,18+/m1/s1 5,7-dihydroxy-2-propan-2-yl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 382.13 5317687 CHEMBL465160 BXGC0017833 Aster saponin F C62H100O29 VIOIVRWPFHCJTK-HRVZHFCNSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@ InChI=1S/C62H100O29/c1-24-47(88-52-46(78)48(30(66)22-82-52)89-51-43(75)37(69)28(64)20-81-51)41(73)45(77)53(85-24)90-49-38(70)29(65)21-83-55(49)91-56(79)62-16-15-57(2,3)17-26(62)25-9-10-33-59(6)13-12-35(58(4,5)32(59)11-14-60(33,7)61(25,8)18-34(62)67)87-54- [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-he 1308.64 14588328 BXGC0017834 coronarin D C20H30O3 DYYYQLXAGIXUGM-ADFWPNBCSA-N OC1OC(=O)/C(=C/CC2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15?,16-,17?,20+/m0/s1 (3E)-3-[2-[(4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one 318.22 101677694 BXGC0017835 n.a C19H18O14 ALNFFELGYXTKSO-SFUVMVBISA-N O[C@H]1[C@H](O)OC[C@@H]2[C@H]1OC(=O)C1=C[C@H](O)[C@]3(C([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)(O)O)O InChI=1S/C19H18O14/c20-6-1-4-9-10-5(2-8(21)19(29,18(10,27)28)33-14(9)11(6)22)16(25)32-13-7(31-15(4)24)3-30-17(26)12(13)23/h1-2,7-8,10,12-13,17,20-23,26-29H,3H2/t7-,8+,10+,12-,13-,17-,19+/m1/s1 470.07 BXGC0017836 Matatabilactone C10H16O2 LSRNBGXEEKNZHN-RBXMUDONSA-N C[C@H]1COC(=O)[C@H]2[C@@H]1CC[C@@H]2C InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1 (4R,4aR,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one 168.12 6432179 BXGC0017837 dehydrolupinifolinol C25H24O6 GMVWMCZZGCSTMK-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O)C InChI=1S/C25H24O6/c1-13(2)5-10-17-23-16(11-12-25(3,4)31-23)19(27)18-20(28)21(29)22(30-24(17)18)14-6-8-15(26)9-7-14/h5-9,11-12,26-27,29H,10H2,1-4H3 5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 420.16 16215899 CHEMBL557501 BXGC0017838 (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-10abeta-hydroxy-5-hydroxymethyl-8beta-(phenylacetyloxy)-9alpha-(tiglyloxy)-7,8-methano-3,3abeta,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene C33H40O7 QQWKSYBTCMDQAG-WJGWMERZSA-N C/C=C(/C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]2[C@]1(OC(=O)Cc1ccccc1)C2(C)C)CO)C)\C InChI=1S/C33H40O7/c1-7-18(2)30(37)39-29-20(4)32(38)24-13-19(3)27(36)23(24)14-22(17-34)15-25(32)28-31(5,6)33(28,29)40-26(35)16-21-11-9-8-10-12-21/h7-13,15,20,23-25,28-29,34,38H,14,16-17H2,1-6H3/b18-7+/t20-,23-,24-,25+,28-,29-,32+,33-/m1/s1 548.28 73356430 CHEMBL2375789 BXGC0017839 n.a C21H16O6 WXXBWKZFEQJHCJ-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1c1oc3c(c1c(=O)o2)cccc3O)(C)C InChI=1S/C21H16O6/c1-21(2)8-7-10-13(27-21)9-14-16(18(10)24-3)19-15(20(23)25-14)11-5-4-6-12(22)17(11)26-19/h4-9,22H,1-3H3 364.09 BXGC0017840 n.a C5H11NO3 RMCNETIHECSPMZ-ZXFHETKHSA-N O[C@@H]1[C@H](O)CNC[C@@H]1O InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5- 133.07 BXGC0017841 Javanicoside D C35H48O17 BZHBPAJGRSEIHP-VHQGUAROSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(O)(C)C)\CC)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H48O17/c1-7-14(32(3,4)46)8-19(37)52-25-27-34-12-48-35(27,31(45)47-6)28(43)24(42)26(34)33(5)10-16(20(38)13(2)15(33)9-18(34)51-29(25)44)49-30-23(41)22(40)21(39)17(11-36)50-30/h8,10,13,15,17-18,21-28,30,36,39-43,46H,7,9,11-12H2,1-6H3/b14-8+/t13-, 740.29 11227971 CHEMBL451166 BXGC0017842 n.a C28H40O CHCAVZYPOPAWQX-OBLZIOOISA-N C/C(=C\CC[C@@]1(C)C=Cc2c(O1)c(C)cc(c2)C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C28H40O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-28(7)18-16-26-20-24(5)19-25(6)27(26)29-28/h11,13,15-16,18-20H,8-10,12,14,17H2,1-7H3/b22-13+,23-15+/t28-/m0/s1 392.31 BXGC0017843 N-(1,2,3,10-Tetramethoxy-9-Oxo-6,7-Dihydro-5H-Benzo[A]Heptalen-7-Yl)Acetamide C22H25NO6 IAKHMKGGTNLKSZ-UHFFFAOYSA-N COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1C(CC2)N=C(O)C)OC InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide 399.17 2833 DB01394 CHEMBL87 BXGC0017844 n.a C10H14O4 DIOYTQUSBRSEBD-XKSSXDPKSA-N O=C1O[C@H]2C(=C1C)CC[C@]([C@@H]2O)(C)O InChI=1S/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h7-8,11,13H,3-4H2,1-2H3/t7-,8+,10-/m0/s1 198.09 131180722 BXGC0017845 withaferin A C28H38O6 DBRXOUCRJQVYJQ-CKNDUULBSA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 470.27 265237 CHEMBL517080 BXGC0017846 1-(4-Hydroxy-3Methoxyphenyl)-5-(4-Hydroxyphenyl)-Penta-(1E,4E)-1,4-Dien-3One C18H16O4 QVRYUUYYIWAQHV-LUZURFALSA-N COc1cc(/C=C/C(=O)/C=C/c2ccc(cc2)O)ccc1O InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4+,10-5+ (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)penta-1,4-dien-3-one 296.1 10469828 CHEMBL2398585 BXGC0017847 n.a C57H94O27 CVDFCNHHYJDZOS-SWGCUWBJSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@@H]([C@H]([C@H]1 InChI=1S/C57H94O27/c1-21-8-11-57(74-19-21)22(2)35-31(84-57)13-28-26-7-6-25-12-30(29(62)14-56(25,5)27(26)9-10-55(28,35)4)76-52-44(71)41(68)47(34(18-61)79-52)81-54-49(83-53-43(70)40(67)37(64)32(16-59)77-53)48(38(65)33(17-60)78-54)82-50-45(72)46(24(15-58)20- 1210.6 BXGC0017848 n.a C15H24 RMZHSBMIZBMVMN-GJZGRUSLSA-N C=C1CCC[C@@]2([C@H]1CC(=C(C)C)CC2)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14-,15-/m0/s1 204.19 BXGC0017849 n.a C21H26O8 UBOLKRSAKMGLTQ-XRJAEYSFSA-N CC(=O)OCC1=C2[C@@H](C[C@H](C)C(=O)CC[C@]3([C@@H]([C@@H]2OC1=O)O3)C)OC(=O)C(=C)C InChI=1S/C21H26O8/c1-10(2)19(24)27-15-8-11(3)14(23)6-7-21(5)18(29-21)17-16(15)13(20(25)28-17)9-26-12(4)22/h11,15,17-18H,1,6-9H2,2-5H3/t11-,15+,17+,18+,21-/m0/s1 406.16 BXGC0017850 9,10-Epoxy-1,5-cyclododecadiene C12H18O OWUVDWLTQIPNLN-GLIMQPGKSA-N C1C/C=C\CCC2C(CC/C=C\1)O2 InChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3-6,11-12H,1-2,7-10H2/b5-3-,6-4- (4Z,8Z)-13-oxabicyclo[10.1.0]trideca-4,8-diene 178.14 6025413 BXGC0017851 Cannabisin B C34H32N2O8 XENYXHLAFMZULS-ACHIHNKUSA-N Oc1ccc(cc1)CCNC(=O)C1=Cc2cc(O)c(cc2[C@@H]([C@H]1C(=NCCc1ccc(cc1)O)O)c1ccc(c(c1)O)O)O InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/t31-,32-/m0/s1 (1S,2R)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-1,2-dihydronaphthalene-2,3-dicarboxamide 596.22 71448963 BXGC0017852 3-O-p-Coumaroyloleanolic acid C39H54O5 PSKOYUFGDWKJBO-CEDKKCENSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H54O5/c1-34(2)20-22-39(33(42)43)23-21-37(6)27(28(39)24-34)13-14-30-36(5)18-17-31(35(3,4)29(36)16-19-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10+/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 602.4 10579517 CHEMBL4278875 BXGC0017853 Vitexin 2''-rhamnoside C27H30O14 LYGPBZVKGHHTIE-JZUNINQASA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 86289611 BXGC0017854 3,4,5-tri-O-Caffeoylquinic acid methyl ester C35H32O15 IUYABVGRAQOSDI-FTNZMWSISA-N COC(=O)C1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)C([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C35H32O15/c1-47-34(45)35(46)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)33(50-32(44)13-7-21-4-10-24(38)27(41)16-21)29(18-35)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h2-16,28-29,33,36-41,46H,17-18H2,1H3/b11-5+,12-6+,13-7+/t28-,29-,33?,35?/m1/s1 methyl (3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylate 692.17 53239460 BXGC0017855 Genkwanol C C30H22O11 JTLAASAWWOBQSW-LXOKDWSYSA-N Oc1ccc(cc1)[C@H]1OC2=C(C[C@@H]1O)C(=O)C=C1[C@]32Oc2cc(O)cc(c2C(=O)[C@]3(O)[C@H](O1)c1ccc(cc1)O)O InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)25-21(36)11-18-19(34)12-23-30(28(18)40-25)29(38,27(39-23)14-3-7-16(32)8-4-14)26(37)24-20(35)9-17(33)10-22(24)41-30/h1-10,12,21,25,27,31-33,35-36,38H,11H2/t21-,25+,27+,29-,30+/m0/s1 558.12 131676073 BXGC0017856 Yunnaneic acid E C27H24O14 JSOPGXFFNOKRAX-BWAFDSPASA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/C1=C[C@@H](C(=O)O)[C@@H]([C@H]([C@H]1C(=O)O)C(=O)O)c1ccc(c(c1)O)O InChI=1S/C27H24O14/c28-15-4-1-11(7-17(15)30)8-19(25(35)36)41-20(32)6-3-12-9-14(24(33)34)21(13-2-5-16(29)18(31)10-13)23(27(39)40)22(12)26(37)38/h1-7,9-10,14,19,21-23,28-31H,8H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/b6-3+/t14-,19-,21+,22+,23-/m1/s1 (1R,2R,3S,4R)-6-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-3-(3,4-dihydroxyphenyl)cyclohex-5-ene-1,2,4-tricarboxylic acid 572.12 10531154 BXGC0017857 n.a C69H52O43 FOYAPBHGYYSSGD-CIJNQFIUSA-N CC(=O)O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2c2ccc(c(c2O)O)O)O)O)[C@@H](O[C@@H]2[C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O[C@H]1[C@H](O)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(cc1O)O)O)O) InChI=1S/C69H52O43/c1-15(70)104-59-57-35(14-103-63(96)21-9-29(76)46(85)51(90)39(21)40-23(66(99)109-57)11-31(78)47(86)52(40)91)107-69(60(59)111-64(97)20-8-28(75)44(83)49(88)36(20)18-2-3-25(72)43(82)41(18)80)112-67(100)24-12-32(79)48(87)53(92)55(24)105-33-5 1568.19 BXGC0017858 Glucocaffeic acid C15H18O9 OHEYCHKLBCPRLZ-VBQORRLJSA-N OC[C@H]1O[C@H](Oc2ccc(cc2O)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15+/m1/s1 (E)-3-[3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 342.1 11382279 BXGC0017859 Calenduloside C C48H78O18 OGKRHYLZKFTGGO-RHFDSUMBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-hep 942.52 71587192 BXGC0017860 (8Z)-neovibsanin M C27H40O6 VJKNDCFFOHRDMX-NZBFZMOSSA-N COC(/C=C/C[C@@]1(C)CC=C2[C@]3([C@@H]1/C=C\OC(=O)C=C(C)C)O[C@](C[C@@H]3OC2)(C)OC)(C)C InChI=1S/C27H40O6/c1-19(2)16-23(28)31-15-11-21-25(5,13-9-12-24(3,4)29-7)14-10-20-18-32-22-17-26(6,30-8)33-27(20,21)22/h9-12,15-16,21-22H,13-14,17-18H2,1-8H3/b12-9+,15-11-/t21-,22+,25+,26+,27-/m1/s1 [(Z)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate 460.28 46884910 CHEMBL1090203 BXGC0017861 4-Hydroxybenzoate-O-glucoside C13H16O8 XSSDYIMYZONMBL-BZNQNGANSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 300.08 440186 BXGC0017862 (?)-(7R,8R,8'R)-Acuminatolide C13H12O5 MUJSDHOMVUBTSP-AUTRQRHGSA-N O=C1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C13H12O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12H,4-6H2/t8-,9-,12-/m0/s1 (3R,3aR,6aR)-3-(1,3-benzodioxol-5-yl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one 248.07 16038940 CHEMBL387124 BXGC0017863 Isopsoralidin C20H16O5 JWCDJOWFOVBBCP-UHFFFAOYSA-N Oc1ccc2c(c1)oc1c2c(=O)oc2c1cc1CCC(Oc1c2)(C)C InChI=1S/C20H16O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-4,7-9,21H,5-6H2,1-2H3 336.1 12304285 BXGC0017864 n.a C22H37NO2 KUPOHNLIXOKKCF-JZZBYWGLSA-N CC[C@H](C[C@H](C=CCC[C@H]([C@@H](N(C)C)Cc1ccc(cc1)O)O)C)C InChI=1S/C22H37NO2/c1-6-17(2)15-18(3)9-7-8-10-22(25)21(23(4)5)16-19-11-13-20(24)14-12-19/h7,9,11-14,17-18,21-22,24-25H,6,8,10,15-16H2,1-5H3/t17-,18+,21+,22-/m1/s1 347.28 BXGC0017865 (1S,4S,5S,12R,15S)-15-Isopropenyl-4,9,12-trimethyl-5-oxa-tricyclo[10.3.0.0(4,6)]pentadec-9-ene C20H32O QYPBSHVQNJCZQA-SJCKPFSWSA-N C/C/1=C\C[C@@]2(C)CC[C@@H]([C@@H]2CC[C@]2([C@H](CC1)O2)C)C(=C)C InChI=1S/C20H32O/c1-14(2)16-9-12-19(4)11-8-15(3)6-7-18-20(5,21-18)13-10-17(16)19/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17+,18+,19+,20+/m1/s1 288.25 51040057 CHEMBL1689082 BXGC0017866 n.a C20H28O6 VPRDWKJWOJFIQB-IRSUTTNJSA-N OC[C@@]1(C)[C@@H](O)CC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2CC(=O)[C@H]([C@H]1O)C(=C)C3=O)C InChI=1S/C20H28O6/c1-9-15-10(22)6-12-18(2)5-4-13(23)19(3,8-21)11(18)7-14(24)20(12,16(9)25)17(15)26/h11-15,17,21,23-24,26H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+,17+,18+,19+,20-/m0/s1 364.19 90670220 CHEMBL3233981 BXGC0017867 n.a C23H22O13 OCVFBAUXTBKWGG-JJQVTLSRSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)OC(=O)C)O InChI=1S/C23H22O13/c1-8(25)33-21-17(30)15(7-24)35-23(19(21)32)36-22-18(31)16-13(29)5-10(26)6-14(16)34-20(22)9-2-3-11(27)12(28)4-9/h2-6,15,17,19,21,23-24,26-30,32H,7H2,1H3/t15-,17+,19-,21+,23+/m1/s1 506.11 BXGC0017868 Aspochalasin D C24H35NO4 GCIKKGSNXSCKCP-QYNSZGEFSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CC[C@@H]([C@@H](/C=C/C2=O)O)O)C)O)C InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20-,22+,24-/m1/s1 401.26 44575564 CHEMBL479328 BXGC0017869 n.a C30H48O7 FUSZINQYRKOTIV-CQBIVLAESA-N OC[C@]1(C)[C@@H](O)[C@H](O)[C@H]([C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](O)C(CC1)(C)C)C(=O)O)C)C)O InChI=1S/C30H48O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(19(30)21(25)33)7-8-18-28(27,5)10-9-17-26(3,15-31)22(34)20(32)23(35)29(17,18)6/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37)/t17-,18-,19+,20-,21+,22-,23+,26-,27+,28+,29-,30-/m0/s1 (1R,4aR,6aS,6aS,6bR,8aR,9R,10R,11R,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 520.34 72714835 BXGC0017870 n.a C27H34O3 XLSRVRBFPQIONB-JGYGTRFNSA-N C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1)O)C)C InChI=1S/C27H34O3/c1-16-12-23-24(2,15-21(16)30)8-10-26(4)22-7-6-17-13-19(28)20(29)14-18(17)25(22,3)9-11-27(23,26)5/h6-7,13-14,16,23,28H,8-12,15H2,1-5H3/t16-,23-,24+,25+,26-,27+/m1/s1 406.25 BXGC0017871 Ajugapantin A C28H38O11 KBIJVGBQDPMKKO-BAOLRMIKSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1[C@@H](CC[C@@]12CO1)OC(=O)C)(C)C[C@@H](C1=CC(=O)OC1)OC(=O)C)C InChI=1S/C28H38O11/c1-15-9-23(39-19(5)32)28(14-35-16(2)29)25(21(37-17(3)30)7-8-27(28)13-36-27)26(15,6)11-22(38-18(4)31)20-10-24(33)34-12-20/h10,15,21-23,25H,7-9,11-14H2,1-6H3/t15-,21-,22+,23+,25-,26+,27+,28-/m1/s1 [(1R,4R,4aR,5S,7R,8S,8aR)-1,5-diacetyloxy-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate 550.24 12136681 CHEMBL522544 BXGC0017872 n.a C12H18O5 PQAJZYILANCGCZ-PDTNFJSOSA-N OOC(/C=C/C(=O)/C(=C/COC(=O)C)/C)(C)C InChI=1S/C12H18O5/c1-9(6-8-16-10(2)13)11(14)5-7-12(3,4)17-15/h5-7,15H,8H2,1-4H3/b7-5+,9-6+ 242.12 BXGC0017873 n.a C42H66O15 NMDFCFOQBAHNPV-OVUIGTKTSA-N OC[C@@H]1O[C@H](O[C@H]2CO[C@@H]([C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23+,24+, 810.44 BXGC0017874 Maculosidine C14H13NO4 SHAVHFJCSQWTFF-UHFFFAOYSA-N COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1 InChI=1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3 4,6,8-trimethoxyfuro[2,3-b]quinoline 259.08 68222 CHEMBL1966898 BXGC0017875 Acorone C15H24O2 AGUISGUERLMHFF-PKIAMQTDSA-N CC([C@H]1C(=O)C[C@@H]([C@]21CC[C@H](C(=O)C2)C)C)C InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11+,14+,15+/m1/s1 (1S,4R,5S,8R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione 236.18 5316254 BXGC0017876 Qasmine A C24H39NO2 NGSWUPZJKYFTDE-FADSCHIBSA-N CO[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@]1([C@H]3CC=C1[C@@H](N(C)C)C)C InChI=1S/C24H39NO2/c1-15(25(4)5)18-9-10-19-17-8-7-16-13-22(27-6)21(26)14-24(16,3)20(17)11-12-23(18,19)2/h7,9,15,17,19-22,26H,8,10-14H2,1-6H3/t15-,17-,19-,20-,21-,22+,23+,24-/m0/s1 (2S,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-ol 373.3 11314804 50421621 CHEMBL136686 BXGC0017877 Isovitexin C21H20O10 MYXNWGACZJSMBT-AKCZXNEISA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14?,17-,19+,20?,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 432.11 44257794 BXGC0017878 lappaconitine C32H44N2O8 NWBWCXBPKTTZNQ-GZGPSRNVSA-N CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](CC23)[C@@]1(O)C[C@@H]([C@H]2CC4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23?,24?,25+,26?,27+,29-,30+,31+, 584.31 16464737 50454435 CHEMBL2112849 BXGC0017879 3,5,4'-Trihydroxy-6'',6''-dimethylpyrano[2,3:7,6]flavone C20H16O6 XJQNLYIIAXPVHU-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2cc3OC(C)(C)C=Cc3c(c2c(=O)c1O)O InChI=1S/C20H16O6/c1-20(2)8-7-12-13(26-20)9-14-15(16(12)22)17(23)18(24)19(25-14)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3 5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 352.09 44259050 BXGC0017880 didymochlaenone B C20H20O6 TXLALJSADHIRMA-XOBRGWDASA-N C=CC[C@H]1C[C@]2(OCOC2=CC1=O)Oc1cc2OCOc2cc1CC=C InChI=1S/C20H20O6/c1-3-5-13-7-17-18(23-11-22-17)9-16(13)26-20-10-14(6-4-2)15(21)8-19(20)24-12-25-20/h3-4,7-9,14H,1-2,5-6,10-12H2/t14-,20-/m0/s1 (6S,7aR)-6-prop-2-enyl-7a-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)oxy]-6,7-dihydro-1,3-benzodioxol-5-one 356.13 11617367 BXGC0017881 n.a C20H26O7 AOCODXCKRGUPKF-WFBJEOEDSA-N OC[C@H]1O[C@@H](OCC[C@H](CC/C=C/C#CC#CC#CC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H26O7/c1-2-3-4-5-6-7-8-9-10-11-15(22)12-13-26-20-19(25)18(24)17(23)16(14-21)27-20/h8-9,15-25H,10-14H2,1H3/b9-8+/t15-,16+,17+,18-,19+,20+/m0/s1 378.17 BXGC0017882 n.a C33H40O20 HKNBJSRIYRDSLB-PJRUTDBJSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-, 756.21 BXGC0017883 n.a C24H32O3 IIZXOWSEQGPRRJ-KIZCZYHWSA-N O=C(O[C@H]1[C@@H](CC[C@@]2([C@@H]1C(=C)CCC2)C)C(C)C)/C=C/c1ccc(cc1)O InChI=1S/C24H32O3/c1-16(2)20-13-15-24(4)14-5-6-17(3)22(24)23(20)27-21(26)12-9-18-7-10-19(25)11-8-18/h7-12,16,20,22-23,25H,3,5-6,13-15H2,1-2,4H3/b12-9+/t20-,22+,23-,24+/m0/s1 [(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 368.24 21726659 CHEMBL455625 BXGC0017884 Catechin 7-apioside C20H22O10 OZEIRJMOKXRLCR-AXDKOMKPSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)Oc1cc2O[C@@H]([C@H](Cc2c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C20H22O10/c21-7-20(27)8-28-19(18(20)26)29-10-4-13(23)11-6-15(25)17(30-16(11)5-10)9-1-2-12(22)14(24)3-9/h1-5,15,17-19,21-27H,6-8H2/t15-,17+,18-,19-,20+/m0/s1 (2R,3S)-7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol 422.12 21676366 BXGC0017885 Ethyl methoxycinnamate C12H14O3 DHNGCHLFKUPGPX-TWGQIWQCSA-N CCOC(=O)/C=C\c1ccc(cc1)OC InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6- ethyl (Z)-3-(4-methoxyphenyl)prop-2-enoate 206.09 13010829 BXGC0017886 n.a C24H38N2O2 JGGLJFYZCICQJN-CYJBNBHLSA-N OC=N[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)N=C(O)C)C InChI=1S/C24H38N2O2/c1-15(25-14-27)20-7-8-21-19-6-5-17-13-18(26-16(2)28)9-11-23(17,3)22(19)10-12-24(20,21)4/h5,14-15,18-22H,6-13H2,1-4H3,(H,25,27)(H,26,28)/t15-,18-,19-,20+,21-,22-,23-,24+/m0/s1 386.29 BXGC0017887 n.a C29H48O HCXVJBMSMIARIN-OSFBXNEZSA-N CC[C@@H](C(C)C)/C=C/[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m0/s1 412.37 124762119 BXGC0017888 deoxycytidine C9H13N3O4 CKTSBUTUHBMZGZ-ATRFCDNQSA-N OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=N)nc1O InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6-,8-/m1/s1 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 227.09 451823 BXGC0017889 cis-isoascaridole C10H16O2 MGYMHQJELJYRQS-ZJUUUORDSA-N CC([C@]12CC[C@](OO1)(C=C2)C)C InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m1/s1 (1S,4S)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene 168.12 6430795 BXGC0017890 Yesanchinoside I C59H100O26 LKDAHGOPAGKHQL-ZUVPAWKSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@ InChI=1S/C59H100O26/c1-25(2)10-9-16-59(8,85-53-48(75)43(70)40(67)32(82-53)24-78-51-46(73)42(69)39(66)31(81-51)23-77-50-45(72)36(63)28(62)22-76-50)27-13-18-57(6)26(27)11-12-34-56(5)17-15-35(55(3,4)33(56)14-19-58(34,57)7)83-54-49(44(71)38(65)30(21-61)80-54) (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyo 1224.65 101201459 BXGC0017891 n.a C36H64O10 LTEPQNJXCFBNEO-BIYWFNTMSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCCC(O)(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H64O10/c1-31(2,43)12-9-13-36(8,44)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h19-30,37-44H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,29-,30+,33+,34+,35+,36+ (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 656.45 21599927 CHEMBL3594357 BXGC0017892 n.a C16H27NO2 JIKPWWMXOYITHF-HZOWPXDZSA-N CCCCCCC(=O)/C=C/C=C/C(=NCC(C)C)O InChI=1S/C16H27NO2/c1-4-5-6-7-10-15(18)11-8-9-12-16(19)17-13-14(2)3/h8-9,11-12,14H,4-7,10,13H2,1-3H3,(H,17,19)/b11-8+,12-9+ (2E,4E)-N-(2-methylpropyl)-6-oxododeca-2,4-dienamide 265.2 44556043 BXGC0017893 n.a C15H20BrClO WMDYCUMSABQCMS-OOCSKMCJSA-N CC[C@H]1O[C@H](CC=CC[C@H]1Br)[C@@H](C/C=C/C#C)Cl InChI=1S/C15H20BrClO/c1-3-5-6-10-13(17)15-11-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13-,14-,15-/m1/s1 330.04 BXGC0017894 n.a C34H42O13 SGEAESJBAYKDCK-RRSVAXDHSA-N O=C(Cc1ccc(cc1)O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC3=C)OC(=O)[C@@H](C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H42O13/c1-14(2)27(37)33(42)44-22-10-15(3)20-12-21(16(4)25(20)31-26(22)17(5)32(41)47-31)45-34-30(40)29(39)28(38)23(46-34)13-43-24(36)11-18-6-8-19(35)9-7-18/h6-9,14,20-23,25-31,34-35,37-40H,3-5,10-13H2,1-2H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-, 658.26 BXGC0017895 plaunotol C20H34O2 SUWYPNNPLSRNPS-UNTSEYQFSA-N OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\CO)\C InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13- (2Z,6E)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-diene-1,8-diol 306.26 5282197 CHEMBL285815 BXGC0017896 ABRUSOSIDE D C42H62O16 KLBQQJXKVACGIQ-DMBDAVFKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H62O16/c1-18-6-7-21(54-34(18)51)19(2)20-10-12-39(4)23-8-9-24-40(5,37(52)53)25(11-13-41(24)17-42(23,41)15-14-38(20,39)3)56-36-32(28(46)26(44)22(16-43)55-36)58-35-30(48)27(45)29(47)31(57-35)33(49)50/h6,19-32,35-36,43-48H,7-17H2,1-5H3,(H,49,50)(H 822.4 44575936 CHEMBL500346 BXGC0017897 Perhydrofluoranthene C16H26 FEBHUAJIEVOXIJ-UHFFFAOYSA-N C1CCC2C(C1)C1CCCC3C1C2CCC3 InChI=1S/C16H26/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h11-16H,1-10H2 1,2,3,3a,4,5,6,6a,6b,7,8,9,10,10a,10b,10c-hexadecahydrofluoranthene 218.2 282803 BXGC0017898 blazein C29H48O3 GQVCGTRDXSDAHC-KNXFMRPFSA-N CO[C@@H]1C=C2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@]1(O)C[C@@H](O)CC2)C)[C@@H](/C=C/[C@@H](C(C)C)C)C InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1 (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol 444.36 14159790 BXGC0017899 n.a C48H42O15 JCTCOEJDOHBILP-RCCLMXHUSA-N OC[C@@H]1O[C@H](Oc2c(O)cc3c(c2O)[C@H](c2ccc(cc2)O)[C@@H]2[C@@H]3[C@@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@@H]3c4c2cc(O)cc4O[C@H]3c2ccc(cc2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H42O15/c49-18-33-42(57)44(59)45(60)48(62-33)63-47-31(56)17-29-39-34(19-1-7-22(50)8-2-19)36-27(13-25(53)15-30(36)55)41-37-28(38(39)35(40(29)43(47)58)20-3-9-23(51)10-4-20)14-26(54)16-32(37)61-46(41)21-5-11-24(52)12-6-21/h1-17,33-35,38-39,41-42,4 858.25 BXGC0017900 n.a C38H40N4O4 RLBPQSFUMJXQQH-XEQAPHBESA-N O=N12CC[C@@]34[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]3N(c2c4cccc2)[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N5c5ccccc5[C@]52CCN(=O)([C@H]5C4)C3)C1 InChI=1S/C38H40N4O4/c43-41-13-11-37-25-5-1-3-7-27(25)39-33(37)31-23(17-29(37)41)21(19-41)10-16-46-36(31)40-28-8-4-2-6-26(28)38-12-14-42(44)20-22-9-15-45-35(39)32(34(38)40)24(22)18-30(38)42/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36 616.3 21589101 BXGC0017901 Melia-ionoside B C19H36O8 QNOHFLAXFNWEEI-NDKLWXMCSA-N OCC1CC(O)CC(C1CC(CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)(C)C InChI=1S/C19H36O8/c1-10(4-13-11(7-20)5-12(22)6-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-21)27-18/h10-18,20-25H,4-9H2,1-3H3/t10?,11?,12?,13?,14-,15-,16+,17-,18+/m1/s1 (2S,3R,4S,5S,6R)-2-[3-[4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]-2-methylpropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 392.24 11968736 BXGC0017902 Ethylmorphine C19H23NO3 OGDVEMNWJVYAJL-LEPYJNQMSA-N CCOc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1 (4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 313.17 5359271 DB01466 CHEMBL1712170 BXGC0017903 n.a C30H26O12 NHJXJXYQGOAJQE-OMNZJWBCSA-N Oc1cc(O)c2c(c1)O[C@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1cc(O)cc(c1)O InChI=1S/C30H26O12/c31-13-3-12(4-14(32)6-13)29-27(40)26(24-20(37)7-15(33)8-23(24)41-29)25-21(38)10-18(35)16-9-22(39)28(42-30(16)25)11-1-2-17(34)19(36)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m1/s1 578.14 BXGC0017904 chantrieroside A C51H82O21 DSIMBHGLGKGFRL-GUVCCSFUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-39(60)36(57)33(54)22(3)64-45)43(35(56)31(18-53)68-48)70-46-41(62)38(59)42(23(4)65-46)69-47-40(61)37(58)34(55)30(17-52)67-4 1030.53 44474895 BXGC0017905 8S-hydroxy-hexadecanoic acid C16H32O3 KMEKMXBMYZGGDT-HNNXBMFYSA-N CCCCCCCC[C@@H](CCCCCCC(=O)O)O InChI=1S/C16H32O3/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m0/s1 (8S)-8-hydroxyhexadecanoic acid 272.24 5312819 BXGC0017906 n.a C22H28O8 XYPJAWWDSQFSQA-QSPJOFSFSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C)\CO InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19-,20+/m0/s1 420.18 BXGC0017907 Isoborreverine C32H40N4 FBZQUXDSJCSNQP-BOBPPRSMSA-N CNCCc1c2ccccc2[nH]c1[C@@H]1n2c3ccccc3c(c2[C@@H]2[C@H]1C(C)(C)CC(=C2)C)CCNC InChI=1S/C32H40N4/c1-20-18-25-28(32(2,3)19-20)31(29-23(14-16-33-4)21-10-6-8-12-26(21)35-29)36-27-13-9-7-11-22(27)24(30(25)36)15-17-34-5/h6-13,18,25,28,31,33-35H,14-17,19H2,1-5H3/t25-,28+,31+/m0/s1 2-[2-[(6R,6aS,10aS)-7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N-methylethanamine 480.33 57412092 BXGC0017908 Kallolide D C20H24O6 AIDLGOARWPUFNT-LIGLGGLYSA-N O=C1O[C@@H]2C=C1CC[C@@H](C(=C)C)[C@@H](C1=C(C(=O)[C@@]([C@@H]2C(=C)C)(O)O1)C)O InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(25-19(12)23)15(10(3)4)20(24)18(22)11(5)17(26-20)16(13)21/h8,13-16,21,24H,1,3,6-7H2,2,4-5H3/t13-,14+,15+,16-,20-/m0/s1 360.16 11566668 BXGC0017909 uvangoletin C16H16O4 FYPYWIYWMVCNCS-UHFFFAOYSA-N COc1cc(O)cc(c1C(=O)CCc1ccccc1)O InChI=1S/C16H16O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-6,9-10,17,19H,7-8H2,1H3 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylpropan-1-one 272.1 6483649 BXGC0017910 Sophoradin C30H36O4 YAPAFDNQABLIIN-XNTDXEJSSA-N CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1cc(CC=C(C)C)c(c(c1)CC=C(C)C)O)C InChI=1S/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12-8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H,11-13H2,1-6H3/b15-10+ (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one 460.26 5321393 BXGC0017911 n.a C59H96O31S2 GBZPOPFLECQIPC-KEPXSXTNSA-L OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](C)O[C@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3[C@@H](OC[C@H]([C@@H]3O)OS(=O)(=O)[O-])O[C@H]3CC[C@]4([C@@H](C3(C)C)CC=C3[C@@H]4CC[C@]45[C@@]3(C)CC[C@@H]5[C@](OC4=O)(C)CCCC(C)C)C)O[C@ InChI=1S/C59H96O31S2/c1-25(2)11-10-17-58(8)34-15-19-57(7)28-12-13-33-55(4,5)35(16-18-56(33,6)27(28)14-20-59(34,57)54(70)89-58)84-52-47(39(65)32(23-79-52)90-92(74,75)76)88-53-48(87-49-40(66)36(62)29(61)22-78-49)41(67)44(26(3)81-53)85-51-43(69)46(38(64)31(8 1362.52 BXGC0017912 Methyl 11,13-icosadienoate C21H38O2 QKVKDCGPQOJFNM-BNFZFUHLSA-N CCCCCC/C=C/C=C/CCCCCCCCCC(=O)OC InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h8-11H,3-7,12-20H2,1-2H3/b9-8+,11-10+ methyl (11E,13E)-icosa-11,13-dienoate 322.29 5365674 BXGC0017913 N-Methyloctadecylamine C19H41N SZEGKVHRCLBFKJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCNC InChI=1S/C19H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h20H,3-19H2,1-2H3 N-methyloctadecan-1-amine 283.32 75539 BXGC0017914 2,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3,10-diol C19H17NO4 XXLNLCVMHJBPLJ-UHFFFAOYSA-O COC1=CC2=c3cc4ccc(c(c4c[n+]3CCC2=CC1=O)OC)O InChI=1S/C19H17NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,7-10,21H,5-6H2,1-2H3/p+1 10-hydroxy-2,9-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one 324.12 157159 BXGC0017915 3-hydroxydiploptene C30H50O VWYANPOOORUCFJ-YHEBVWOXSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23+,24-,25+,27-,28-,29-,30+/m1/s1 (3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 426.39 12305178 BXGC0017916 n.a C29H42O2 YBMMGZNGDURMBM-UWMYFIRZSA-N O[C@@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3CC(C)(C)C(=O)C=C3CC[C@@]12C)C)C InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3/t21-,22-,23-,27+,28-,29-/m1/s1 422.32 BXGC0017917 1-Isothiocyanato-5-[(S)-Methylsulfinyl]Pentane C7H13NOS2 IUUQPVQTAUKPPB-NSHDSACASA-N S=C=NCCCCC[S@@](=O)C InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1 1-isothiocyanato-5-[(S)-methylsulfinyl]pentane 191.04 51548324 CHEMBL3337754 BXGC0017918 arachidonic acid C20H32O2 YZXBAPSDXZZRGB-XJAQZXCESA-N CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[14C](=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-/i20+2 (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid 304.24 11822939 BXGC0017919 2-(7-chloro-1h-indol-1-yl)acetic acid C10H8ClNO2 HCPLEHHIQHALRW-UHFFFAOYSA-N OC(=O)Cn1ccc2c1c(Cl)ccc2 InChI=1S/C10H8ClNO2/c11-8-3-1-2-7-4-5-12(10(7)8)6-9(13)14/h1-5H,6H2,(H,13,14) 2-(7-chloroindol-1-yl)acetic acid 209.02 67082699 BXGC0017920 avenacin A 1 C55H83NO21 SYXUBXTYGFJFEH-PFTGTSLFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C[C@H]3O[C@]43[C@@]2(C)C[C@@H]([C@@]2([C@H]4C[C@@](C)(C=O)[C@H](C2)OC(=O)c2ccccc2NC)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O) InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37( 1093.55 441907 BXGC0017921 Robtein C15H12O6 NLAXFZHJXUCLDR-DAFODLJHSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1cc(O)c(c(c1)O)O InChI=1S/C15H12O6/c16-9-2-3-10(12(18)7-9)11(17)4-1-8-5-13(19)15(21)14(20)6-8/h1-7,16,18-21H/b4-1+ (E)-1-(2,4-dihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)prop-2-en-1-one 288.06 5320470 BXGC0017922 Yangabin C24H30O8 HRLFUIXSXUASEX-VDJKQJETSA-N COc1cc(cc(c1OC)OC)C1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22?/m0/s1 (3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 446.19 24838285 BXGC0017923 Acetic acid oleana-9(11),12-diene-3beta-yl ester C32H50O2 CRTYUOWLXGQWPS-ROMLAASOSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1(C2=CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C32H50O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10-11,23-24,26H,12-20H2,1-9H3/t23-,24-,26-,29+,30-,31+,32+/m0/s1 [(3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl] acetate 466.38 13988564 CHEMBL3359357 BXGC0017924 n.a C40H60O16S WEHSHDZPTCSFER-VXIALJNCSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)OS(=O)(=O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C InChI=1S/C40H60O16S/c1-18-9-12-40(50-16-18)19(2)30-27(55-40)15-26-24-8-7-22-13-23(42)14-29(39(22,6)25(24)10-11-38(26,30)5)53-37-35(54-36-33(45)32(44)31(43)20(3)51-36)34(52-21(4)41)28(17-49-37)56-57(46,47)48/h7,19-20,23-37,42-45H,1,8-17H2,2-6H3,(H,46,47,48 828.36 BXGC0017925 (rel)-(2 S,5 S)-9-[4,4-Bis-(hydroxymethyl)-5-methyl-tetrahydro-furan-2-yl]adenine C12H17N5O3 DMAFLSPHXHVGDJ-YUMQZZPRSA-N OCC1(CO)C[C@H](O[C@H]1C)n1cnc2c1ncnc2N InChI=1S/C12H17N5O3/c1-7-12(3-18,4-19)2-8(20-7)17-6-16-9-10(13)14-5-15-11(9)17/h5-8,18-19H,2-4H2,1H3,(H2,13,14,15)/t7-,8-/m0/s1 [(2S,5S)-5-(6-aminopurin-9-yl)-3-(hydroxymethyl)-2-methyloxolan-3-yl]methanol 279.13 45102554 BXGC0017926 n.a C42H58O6 SJWWTRQNNRNTPU-XJUZQKKNSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34 658.42 A86 BXGC0017927 n.a C15H20O2 QKJRXNJQIGSRPJ-RAIGVLPGSA-N CC1=C[C@@H]2Cc3occc3C([C@@H]2C[C@H]1O)(C)C InChI=1S/C15H20O2/c1-9-6-10-7-14-11(4-5-17-14)15(2,3)12(10)8-13(9)16/h4-6,10,12-13,16H,7-8H2,1-3H3/t10-,12-,13-/m1/s1 (4aR,6R,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-ol 232.15 23424934 BXGC0017928 Orbiculin D C27H32O9 YYBGZSCZDKPXGD-CLWMZTKQSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccco1)C[C@H]([C@H]3OC(=O)c1ccco1)C(O2)(C)C)C InChI=1S/C27H32O9/c1-15-10-11-20(33-16(2)28)26(5)21(34-23(29)18-8-6-12-31-18)14-17-22(27(15,26)36-25(17,3)4)35-24(30)19-9-7-13-32-19/h6-9,12-13,15,17,20-22H,10-11,14H2,1-5H3/t15-,17-,20+,21+,22-,26+,27-/m1/s1 500.2 10649050 CHEMBL493857 BXGC0017929 n.a C21H22O12 FVQOMEDMFUMIMO-UIGCOHJJSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15+,17+,18-,19-,20-,21+/m0/s1 466.11 BXGC0017930 Wilfoside B C48H70O14 ADMBNTBVGLWGFH-UCTQXOLKSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](OC(=O)CC(C)C)C)C)O)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C48H70O14/c1-27(2)22-39(51)59-30(5)46(53)20-21-48(55)45(46,7)37(61-38(50)15-14-31-12-10-9-11-13-31)26-36-44(6)18-17-33(23-32(44)16-19-47(36,48)54)60-40-24-34(49)43(29(4)58-40)62-41-25-35(56-8)42(52)28(3)57-41/h9-16,27-30,33-37,40-43,49,52-55H,17- [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclope 870.48 102165349 BXGC0017931 2-methoxyethanol acetate C5H10O3 XLLIQLLCWZCATF-UHFFFAOYSA-N COCCOC(=O)C InChI=1S/C5H10O3/c1-5(6)8-4-3-7-2/h3-4H2,1-2H3 2-methoxyethyl acetate 118.06 8054 BXGC0017932 (2s,3s)-4-hydroxyvaline C5H11NO3 YMRZLZUJZNHRLO-DMTCNVIQSA-N OC[C@H]([C@@H](C(=O)O)N)C InChI=1S/C5H11NO3/c1-3(2-7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4+/m1/s1 (2S,3S)-2-amino-4-hydroxy-3-methylbutanoic acid 133.07 11804803 BXGC0017933 Sulfuretin C15H10O5 RGNXWPVNPFAADO-NSIKDUERSA-N Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)O)O)/C2=O InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6- (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one 270.05 5281295 50580 CHEMBL490355 BXGC0017934 (E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl linoleate C30H46O4 FGOKPUICGOMSAS-ACSZUUMQSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(c(c1)OC)OC InChI=1S/C30H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(31)34-25-20-19-21-27-23-24-28(32-2)29(26-27)33-3/h8-9,11-12,19,21,23-24,26H,4-7,10,13-18,20,22,25H2,1-3H3/b9-8-,12-11-,21-19+ 470.34 129848928 BXGC0017935 (20S)-3beta-Hydroxy-4,4,14-trimethyl-5alpha-pregna-7,9(11)-diene-20-carboxylic acid C25H38O3 UTSCVCXUBUMWOX-ICDOJPABSA-N OC(=O)[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C25H38O3/c1-15(21(27)28)16-9-13-25(6)18-7-8-19-22(2,3)20(26)11-12-23(19,4)17(18)10-14-24(16,25)5/h7,10,15-16,19-20,26H,8-9,11-14H2,1-6H3,(H,27,28)/t15-,16+,19-,20-,23+,24+,25-/m0/s1 (2S)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid 386.28 101290462 BXGC0017936 D-Ornithine C5H12N2O2 AHLPHDHHMVZTML-SCSAIBSYSA-N N[C@@H](C(=O)O)CCCN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 (2R)-2,5-diaminopentanoic acid 132.09 71082 ORD CHEMBL103686 BXGC0017937 NEOAUREOTHIN C28H31NO6 IZICQJAGBLBAMJ-CRBNWRJMSA-N COc1oc([C@H]2OC/C(=C\C(=C\C(=C\C(=C\c3ccc(cc3)N(=O)=O)\C)\C)\C)/C2)c(c(=O)c1C)C InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-/t25-/m0/s1 2-methoxy-3,5-dimethyl-6-[(2S,4Z)-4-[(2E,4E,6E)-2,4,6-trimethyl-7-(4-nitrophenyl)hepta-2,4,6-trienylidene]oxolan-2-yl]pyran-4-one 477.22 102350426 BXGC0017938 (E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylpropenone C17H16O4 UEGGIRKULJYYBW-CMDGGOBGSA-N COc1cc(O)c(c(c1)OC)/C=C/C(=O)c1ccccc1 InChI=1S/C17H16O4/c1-20-13-10-16(19)14(17(11-13)21-2)8-9-15(18)12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+ (E)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-phenylprop-2-en-1-one 284.1 89483275 BXGC0017939 n.a C30H46O8 LEORFFVSVUWAEY-MSPGOKROSA-N COC1C[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CCC2C3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)OC([C@H]1O)C InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16?,18-,19-,20-,21?,22-,23?,25+,26?,27-,28+,29-,30+/m1/s1 3-[(3R,5R,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 11967837 BXGC0017940 Heteroflavanone A C19H20O7 JEXUYOSYJIRTIF-KRWDZBQOSA-N COc1cc(OC)c(c(c1)OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC InChI=1S/C19H20O7/c1-22-10-5-12(20)18-13(21)9-17(26-16(18)8-10)19-14(24-3)6-11(23-2)7-15(19)25-4/h5-8,17,20H,9H2,1-4H3/t17-/m0/s1 (2S)-5-hydroxy-7-methoxy-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one 360.12 15298900 CHEMBL508961 BXGC0017941 n.a C15H18O5 LCYXSLKTAYHKQA-VQISRLSMSA-N C=C[C@]1(C)C[C@]2(O)OC(=O)C(=C2C[C@H]1C(=C)C(=O)O)C InChI=1S/C15H18O5/c1-5-14(4)7-15(19)11(9(3)13(18)20-15)6-10(14)8(2)12(16)17/h5,10,19H,1-2,6-7H2,3-4H3,(H,16,17)/t10-,14+,15-/m0/s1 278.12 BXGC0017942 7-Hydroxy-6-hydroxyacetyl-2,2-dimethyl-2H-benzopyran C13H14O4 NJXVOIXWGADHKP-UHFFFAOYSA-N OCC(=O)c1cc2C=CC(Oc2cc1O)(C)C InChI=1S/C13H14O4/c1-13(2)4-3-8-5-9(11(16)7-14)10(15)6-12(8)17-13/h3-6,14-15H,7H2,1-2H3 2-hydroxy-1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone 234.09 14282640 BXGC0017943 n.a C26H38O8 KJVAMHNZXLWKTC-FMQPVJEESA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)C)[C@@H]([C@]1([C@H](C2)C(=C)[C@@H](O)CC1)C)OC(=O)C)C(O)(C)C InChI=1S/C26H38O8/c1-13-18-11-26(24(6,7)31)12-20(32-15(3)27)14(2)21(26)22(33-16(4)28)23(34-17(5)29)25(18,8)10-9-19(13)30/h18-20,22-23,30-31H,1,9-12H2,2-8H3/t18-,19+,20+,22-,23+,25-,26+/m1/s1 478.26 BXGC0017944 n.a C82H58O53 LKBLMXZXLQWCKR-MDKFKTLQSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(Oc2cc3C(=O)O[C@H]4[C@@H]5OC(=O)C6=CC(=O)C([C@]7([C@@H]6c6c(C(=O)O[C@H]4[C@@H](O[C@@H]5COC(=O)c4c(c3c(c2O)O)c(O)c(c(c4)O)O)OC(=O)c2cc(O)c(c(c2)O)O)cc(O)c(c6O7)O)O)( InChI=1S/C82H58O53/c83-28-1-18(2-29(84)50(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)51(98)31(86)4-19)65(129-71(111)20-5-32(87)52(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)53(100)35(90)8-21)132-78(118)27-14-41(58(105)61(108)49(27)96)124-40-13- 1890.18 BXGC0017945 n.a C25H22O7 CEDDQMRSSTUZHC-UHFFFAOYSA-N CC(=C1Oc2c(C1)c(O)c(cc2O)c1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C)C InChI=1S/C25H22O7/c1-11(2)17-8-14-22(28)13(7-16(27)24(14)31-17)18-9-15(26)21-20(30-18)10-19-12(23(21)29)5-6-25(3,4)32-19/h5-7,9-10,27-29H,8H2,1-4H3 434.14 BXGC0017946 n.a C15H25BrO HVMCWEXQZCWLSV-KCQAQPDRSA-N C=C[C@](CC[C@H]1C(=CC[C@@H](C1(C)C)Br)C)(O)C InChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6-7,12-13,17H,1,8-10H2,2-5H3/t12-,13-,15+/m0/s1 300.11 BXGC0017947 n.a C16H14O6 FTODBIPDTXRIGS-CYBMUJFWSA-N COc1cc(ccc1O)[C@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m1/s1 (2R)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 302.08 12310452 BXGC0017948 n.a C20H37N7O12 JRXYPBHDEAIYID-COUNUTNGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3[C@H](O)[C@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)O)N InChI=1S/C20H37N7O12/c1-4-20(35,3-29)15(39-16-6(21)10(31)9(30)5(2-28)37-16)17(36-4)38-14-8(27-19(24)25)11(32)7(26-18(22)23)12(33)13(14)34/h3-17,28,30-35H,2,21H2,1H3,(H4,22,23,26)(H4,24,25,27)/t4-,5-,6+,7-,8+,9+,10+,11-,12-,13-,14+,15+,16+,17-,20-/m1/s1 567.25 BXGC0017949 n.a C30H48O2 STHRNDDZYFUIDO-XOEGDGRGSA-N O=C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@H](C3(C)C)O)[C@H]2CC(CC1)(C)C)C InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22+,23-,24-,27+,28-,29-,30+/m1/s1 440.37 BXGC0017950 6-Hentriacontanol C31H64O BTIPNGPHUGUYAR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O InChI=1S/C31H64O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-31(32)29-27-6-4-2/h31-32H,3-30H2,1-2H3 hentriacontan-6-ol 452.5 5318007 BXGC0017951 (2S,9Z)-2-[(R)-1-Hydroxy-2-propynyl]-9-hexadecenoic acid C19H32O3 IJCKPMJBMKKRIP-WBNOOXNUSA-N CCCCCC/C=C\CCCCCC[C@@H]([C@H](C#C)O)C(=O)O InChI=1S/C19H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(19(21)22)18(20)4-2/h2,9-10,17-18,20H,3,5-8,11-16H2,1H3,(H,21,22)/b10-9-/t17-,18-/m0/s1 (Z,2S)-2-[(1R)-1-hydroxyprop-2-ynyl]hexadec-9-enoic acid 308.24 101025022 BXGC0017952 Norcaesalpinin E C21H28O6 IBALQPBIWZLHPR-SJEMMDPOSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=O)[C@@H]1[C@H](C2)O)O)(C)C InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1 [(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 376.19 11773291 CHEMBL464574 BXGC0017953 clemaphenol A C20H22O6 VRHZMFGDDGFRLP-AFHBHXEDSA-N COc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)O)OC InChI=1S/C20H22O6/c1-23-17-5-3-11(7-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-18(24-2)16(22)8-12/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 5-[(3S,3aR,6S,6aR)-6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 358.14 46173999 BXGC0017954 Anacardic acid C C22H32O3 KAOMOVYHGLSFHQ-HTKRNXBHSA-N CCC/C=C/C/C=C\CCCCCCCc1cccc(c1C(=O)O)O InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h4-5,7-8,15,17-18,23H,2-3,6,9-14,16H2,1H3,(H,24,25)/b5-4+,8-7- 2-hydroxy-6-[(8Z,11E)-pentadeca-8,11-dienyl]benzoic acid 344.24 5318418 BXGC0017955 3-O-(6-O-alpha-D-Galactopyranosyl-beta-D-galactopyranosyl)-L-glycerol 1-linolate 2-palmitate C49H88O15 UZXCPFISFMJPAV-DXLAUQRQSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16, [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate 916.61 102092529 BXGC0017956 n.a C20H32O ATQOOBSXQVRQPY-OCBLOMHFSA-N C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16-,17+,19+,20+/m0/s1 288.25 BXGC0017957 n.a C19H20O2 QVLJMPBNVQXYEL-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)OC InChI=1S/C19H20O2/c1-4-6-14-8-11-19(21-3)17(12-14)15-9-10-18(20)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3 4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol 280.15 11857938 CHEMBL90397 BXGC0017958 n.a C29H36O16 CBZYUWGJNYOKHT-JJVXTYBUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)O)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24-,25-,26-,27+,28-,29+/m1/s1 640.2 BXGC0017959 Methyl 3,5-di-O-caffeoyl-4-O-(3-hydroxy-3-methyl)-glutaroylquinate C32H34O16 DARYRELQFBVEME-OMYFTWPMSA-N COC(=O)C1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)C([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)CC(CC(=O)O)(O)C InChI=1S/C32H34O16/c1-31(43,15-25(37)38)16-28(41)48-29-23(46-26(39)9-5-17-3-7-19(33)21(35)11-17)13-32(44,30(42)45-2)14-24(29)47-27(40)10-6-18-4-8-20(34)22(36)12-18/h3-12,23-24,29,33-36,43-44H,13-16H2,1-2H3,(H,37,38)/b9-5+,10-6+/t23-,24-,29?,31?,32?/m1/s1 5-[(2R,6R)-2,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxy-4-methoxycarbonylcyclohexyl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid 674.18 11693219 BXGC0017960 Pinitol C7H14O6 DSCFFEYYQKSRSV-SPRTWYNQSA-N COC1[C@H](O)[C@H](O)C([C@H]([C@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6-,7?/m1/s1 (1R,2R,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 11968808 BXGC0017961 jujuboside D C58H94O26 KVKRFLVYJLIZFD-SWCBQSDFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@ InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)2 1206.6 92043344 BXGC0017962 Polystachyne D C20H22O6 BDWVNKPNDKVTME-BFFFHLOQSA-N O=C1O[C@H](C[C@@]2([C@@H]1CC[C@@]13[C@H]2[C@H]2O[C@H]2C[C@H]3C(=O)OC1)C)c1cocc1 InChI=1S/C20H22O6/c1-19-7-14(10-3-5-23-8-10)26-18(22)11(19)2-4-20-9-24-17(21)12(20)6-13-15(25-13)16(19)20/h3,5,8,11-16H,2,4,6-7,9H2,1H3/t11-,12+,13+,14-,15+,16+,19-,20-/m1/s1 358.14 101022941 BXGC0017963 picrasidine N C29H22N4O4 HHWIEEOARTXHMA-UHFFFAOYSA-N COn1c2c(ncc(c2c2c1cccc2)OC)CCn1ccc2c3c1cc(=O)c(=O)n3c1c2cccc1 InChI=1S/C29H22N4O4/c1-36-25-16-30-20(28-26(25)19-8-4-6-10-22(19)33(28)37-2)12-14-31-13-11-18-17-7-3-5-9-21(17)32-27(18)23(31)15-24(34)29(32)35/h3-11,13,15-16H,12,14H2,1-2H3 490.16 5320557 CHEMBL3401864 BXGC0017964 n.a C24H39NO8 OJTGVRVXRXFTNU-XQQRRIAESA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(OO)[C@@H](OC)[C@@H]1[C@@](CN4CC)(O)CC[C@@H]3OC)OC InChI=1S/C24H39NO8/c1-6-25-11-21(26)8-7-15(30-3)23-13-9-12-14(29-2)10-22(27,16(13)17(12)31-4)24(33-28,20(23)25)19(32-5)18(21)23/h12-20,26-28H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21-,22-,23+,24-/m1/s1 469.27 BXGC0017965 4-Hydroxycoumarins C9H6O3 VXIXUWQIVKSKSA-UHFFFAOYSA-N O=c1cc(O)c2c(o1)cccc2 InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H 4-hydroxychromen-2-one 162.03 54682930 DB03410 4HC 50055710 CHEMBL301141 BXGC0017966 Esculentoside D C37H58O12 OHDFISPWADYJIW-OUYKRPPKSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H58O12/c1-32(31(46)47-6)11-13-37(30(44)45)14-12-35(4)19(20(37)15-32)7-8-24-33(2)16-21(40)28(34(3,18-39)23(33)9-10-36(24,35)5)49-29-27(43)26(42)25(41)22(17-38)48-29/h7,20-29,38-43H,8-18H2,1-6H3,(H,44,45)/t20-,21-,22+,23+,24+,25+,26-,27+,28-,29+ (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxy 694.39 92131314 BXGC0017967 naringin C27H32O14 DFPMSGMNTNDNHN-BRZCDTLOSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1 7-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 580.18 45358136 BXGC0017968 n.a C16H12O6 YKFJNDDDSPNQFN-LBPRGKRZSA-N CC1=CC[C@H](OC1=O)C1=CC(=O)c2c(C1=O)c(O)ccc2O InChI=1S/C16H12O6/c1-7-2-5-12(22-16(7)21)8-6-11(19)13-9(17)3-4-10(18)14(13)15(8)20/h2-4,6,12,17-18H,5H2,1H3/t12-/m0/s1 300.06 BXGC0017969 n.a C20H34O3 RQDMNTGFNDFLHP-WAYOHNBESA-N O[C@@H]1C[C@@]2(C)[C@@H](C([C@H]1O)(C)C)CC[C@@H]1[C@@]32CC[C@]([C@H](C3)C1)(C)O InChI=1S/C20H34O3/c1-17(2)15-6-5-12-9-13-10-20(12,8-7-19(13,4)23)18(15,3)11-14(21)16(17)22/h12-16,21-23H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,18-,19-,20+/m0/s1 322.25 BXGC0017970 Chaihunaphthone C22H18O7 GVORHOLLLQETHK-UHFFFAOYSA-N COc1c(OC)c(OC)cc2c1c(c1ccc3c(c1)OCO3)c1c(c2)C(=O)OC1 InChI=1S/C22H18O7/c1-24-17-8-12-6-13-14(9-27-22(13)23)18(19(12)21(26-3)20(17)25-2)11-4-5-15-16(7-11)29-10-28-15/h4-8H,9-10H2,1-3H3 4-(1,3-benzodioxol-5-yl)-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one 394.11 323456 BXGC0017971 3Beta,6Alpha-Dihydroxylup-20(29)-Ene C30H50O2 DSXMIKAVZFWLFV-PAPKCNLDSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)C[C@@H]([C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)O)C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-22-28(6)14-12-23(32)26(3,4)25(28)21(31)17-30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24+,25-,27+,28+,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol 442.38 10789350 CHEMBL525545 BXGC0017972 lenticin C14H18N2O2 AOHCBEAZXHZMOR-CYBMUJFWSA-N [O-]C(=O)[C@H]([N+](C)(C)C)Cc1c[nH]c2c1cccc2 InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m1/s1 (2R)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate 246.14 160488 CHEMBL503867 BXGC0017973 Puetogaline B C35H32N2O6 CHBVIBICEXFYEU-UHFFFAOYSA-N COc1cc2CCN=C3c2cc1Oc1c2C(=NCCc2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1 InChI=1S/C35H32N2O6/c1-39-30-17-22-10-12-36-26-15-21-6-9-28(38)29(16-21)42-24-7-4-20(5-8-24)14-27-33-23(11-13-37-27)18-32(40-2)34(41-3)35(33)43-31(30)19-25(22)26/h4-9,16-19,38H,10-15H2,1-3H3 576.23 10325829 BXGC0017974 10-undecyn-1-ol C11H20O YUQZOUNRPZBQJK-UHFFFAOYSA-N OCCCCCCCCCC#C InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h1,12H,3-11H2 undec-10-yn-1-ol 168.15 76015 BXGC0017975 n.a C49H76O20 TXJLRMKFHYDGLM-YNHLDLHSSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)OC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-21(19-61-44-40(58)39(57)37(55)32(18-50)66-44)11-14-49(60-8)22(2)35-31(69-49)17-30-28-10-9-26-15-27(53)16-34(48(26,7)29(28)12-13-47(30,35)6)67-46-43(68-45-41(59)38(56)36(54)23(3)63-45)42(65-25(5)52)33(20-62-46)64-24(4)51/h9,22-23,27-4 984.49 BXGC0017976 Platycoside B C54H86O25 URXFZCDHIFETFG-VVOJSFIISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H] InChI=1S/C54H86O25/c1-22-40(76-44-37(67)33(63)27(60)18-71-44)39(69)42(74-23(2)58)47(73-22)77-41-34(64)28(61)19-72-46(41)79-48(70)54-13-12-49(3,4)14-25(54)24-8-9-30-50(5)15-26(59)43(78-45-38(68)36(66)35(65)29(17-55)75-45)53(20-56,21-57)31(50)10-11-51(30,6) [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3-acetyloxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethy 1134.55 101937508 BXGC0017977 Hyacinthacine C3 C9H17NO5 FKQQQROPNALGDM-ZLFMKPOPSA-N OC[C@@H]1C[C@H]([C@H]2N1[C@H](CO)[C@H]([C@H]2O)O)O InChI=1S/C9H17NO5/c11-2-4-1-6(13)7-9(15)8(14)5(3-12)10(4)7/h4-9,11-15H,1-3H2/t4-,5+,6+,7+,8+,9-/m0/s1 (1S,2R,3R,5S,7R,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 219.11 16737238 50214379 CHEMBL226683 BXGC0017978 n.a C10H20O4 YFASMKQYOXGOCQ-SRQGCSHVSA-N CC([C@@H]1C[C@H](O)[C@@]([C@@H]([C@@H]1O)O)(C)O)C InChI=1S/C10H20O4/c1-5(2)6-4-7(11)10(3,14)9(13)8(6)12/h5-9,11-14H,4H2,1-3H3/t6-,7-,8+,9+,10+/m0/s1 204.14 BXGC0017979 n.a C27H42N4O4 GLEAVNMWEMDRQC-SBGIFIGLSA-N CC(C[C@@H]1N=C(O)[C@@H](N=C([C@@H](N(C)C)C(C)C)O)[C@@H](Oc2ccc(/C=C\N=C1O)cc2)C(C)C)C InChI=1S/C27H42N4O4/c1-16(2)15-21-25(32)28-14-13-19-9-11-20(12-10-19)35-24(18(5)6)22(26(33)29-21)30-27(34)23(17(3)4)31(7)8/h9-14,16-18,21-24H,15H2,1-8H3,(H,28,32)(H,29,33)(H,30,34)/b14-13-/t21-,22-,23-,24-/m0/s1 486.32 BXGC0017980 anthemin B C15H18O4 VHFDUPDINCLGLT-NUWIJMFHSA-N C/C/1=C\[C@H](O)[C@H]2[C@H](CC(=C)C(=O)CC1)OC(=O)C2=C InChI=1S/C15H18O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,12-14,17H,2-5,7H2,1H3/b8-6+/t12-,13-,14-/m0/s1 262.12 46183869 CHEMBL1087405 BXGC0017981 selinidin C19H20O5 RRHCDWLSHIIIIT-GHAIFCDISA-N C/C=C(\C(=O)O[C@H]1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1 [(9S)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate 328.13 668079 BXGC0017982 shikimate C7H10O5 JXOHGGNKMLTUBP-INWUZDNDSA-N O[C@@H]1CC(=CC(C1O)O)C(=O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4?,5-,6?/m1/s1 (5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid 174.05 49867941 CHEMBL3348832 BXGC0017983 (2R,3R)-2-(3,4-Dihydroxybenzyl)-2-hydroxy-3-(3,4-dihydroxy-trans-cinnamoyloxy)succinic acid C20H18O11 ACYXDIZTQDLTCB-YRZZOSFISA-N O=C(O[C@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+/t17-,20+/m0/s1 (2R,3R)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid 434.08 101249839 BXGC0017984 n.a C18H28O9 XIYRREQXNAQAFN-NQNKBUKLSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(cc2CCC(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H28O9/c1-18(2,24)5-4-9-6-10(20)12(25-3)7-11(9)26-17-16(23)15(22)14(21)13(8-19)27-17/h6-7,13-17,19-24H,4-5,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1 388.17 BXGC0017985 sappanone B C16H14O6 BTLMXNHNFFXBHW-MRXNPFEDSA-N Oc1ccc2c(c1)OC[C@](C2=O)(O)Cc1ccc(c(c1)O)O InChI=1S/C16H14O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,17-19,21H,7-8H2/t16-/m1/s1 (3R)-3-[(3,4-dihydroxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one 302.08 13888976 CHEMBL477778 BXGC0017986 Javanicoside F C33H44O16 SVLMUIWHTIHSPF-JNNRAAQNSA-N CC/C(=C/C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](OC3)(C(=O)OC)[C@H]([C@@H]([C@@H]4[C@@]1([C@@H](C2)[C@H](C)C(=O)C(=C1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O)O)/C InChI=1S/C33H44O16/c1-6-12(2)7-18(35)49-24-26-32-11-45-33(26,30(43)44-5)27(41)23(40)25(32)31(4)9-15(19(36)13(3)14(31)8-17(32)48-28(24)42)46-29-22(39)21(38)20(37)16(10-34)47-29/h7,9,13-14,16-17,20-27,29,34,37-41H,6,8,10-11H2,1-5H3/b12-7+/t13-,14-,16+,17+,2 696.26 11445415 CHEMBL510116 BXGC0017987 Isocembrene C20H32 VYWGLUCGRVXWKB-KSJQBYEHSA-N C/C/1=C\CC/C(=C/CCC(=C)/C=C/C(CC1)C(C)C)/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16,20H,4,6-7,9-10,13,15H2,1-3,5H3/b14-12+,17-8+,19-11+ (1E,5E,10E)-1,5-dimethyl-9-methylidene-12-propan-2-ylcyclotetradeca-1,5,10-triene 272.25 11149974 BXGC0017988 eurycomanol 2-O-glucopyranoside C26H36O14 XWUBEYICEUBFTO-ATAJOHBKSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@]4(O)OC[C@]52[C@@H](C3)OC(=O)[C@@H]([C@]5(C(=C)[C@H]4O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H36O14/c1-8-4-11(38-21-16(30)15(29)14(28)12(6-27)39-21)18(32)23(3)10(8)5-13-24-7-37-26(36,22(23)24)17(31)9(2)25(24,35)19(33)20(34)40-13/h4,10-19,21-22,27-33,35-36H,2,5-7H2,1,3H3/t10-,11-,12+,13+,14+,15-,16+,17+,18+,19-,21+,22+,23+,24+,25-,26-/ 572.21 101637225 BXGC0017989 n.a C30H46O6 GASVCOQAHAIPDZ-VUCXJNENSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC2=C[C@@](CC[C@@]12C)(CC[C@@H](C(=O)C)C)C(=O)O)C)C InChI=1S/C30H46O6/c1-18(19(2)32)9-12-30(25(35)36)14-13-28(5)20(15-30)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)10-11-29(23,28)6/h7-8,15,18,21-24,31,33-34H,9-14,16-17H2,1-6H3,(H,35,36)/t18-,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1 (2S,4aS,4bR,6aR,7R,8S,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylic acid 502.33 52952320 BXGC0017990 n.a C15H23Cl4NO3 KSLNDMUDKLQWJA-LOKLDPHHSA-N C[C@@H](C(Cl)Cl)C[C@H]1N(C(=O)C[C@@H](C(Cl)Cl)C)C(=O)C([C@H]1O)(C)C InChI=1S/C15H23Cl4NO3/c1-7(12(16)17)5-9-11(22)15(3,4)14(23)20(9)10(21)6-8(2)13(18)19/h7-9,11-13,22H,5-6H2,1-4H3/t7-,8+,9-,11+/m1/s1 405.04 BXGC0017991 2,4,11-Eudesmatriene C15H22 LGRISOGTKBAJPA-UHFFFAOYSA-N CC(=C)C1CCC2(C(=C(C)C=CC2)C1)C InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-6,13H,1,7-10H2,2-4H3 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5-tetrahydro-1H-naphthalene 202.17 73015594 BXGC0017992 ancistrocladine C25H29NO4 XUFOYASAFNKRRE-GJZGRUSLSA-N COc1cc(O)c(c2c1[C@H](C)N[C@H](C2)C)c1c(C)cc(c2c1cccc2OC)OC InChI=1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15-/m0/s1 (1S,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol 407.21 161741 BXGC0017993 pentabromopropen-2-yl tribromoacetate C5Br8O2 HGOSEIXXQFRXAF-UHFFFAOYSA-N BrC(=C(C(Br)(Br)Br)OC(=O)C(Br)(Br)Br)Br InChI=1S/C5Br8O2/c6-2(7)1(4(8,9)10)15-3(14)5(11,12)13 1,1,3,3,3-pentabromoprop-1-en-2-yl 2,2,2-tribromoacetate 723.34 14826177 BXGC0017994 liriodendrin C34H46O18 FFDULTAFAQRACT-DVWYHDMESA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)C2OCC3C2COC3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22-,23-,24-,25+,26+, (2S,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 742.27 73636 BXGC0017995 (?)-2-Hydroxypterocarpin C17H14O6 GDUBLLYLIZLLNX-BTDLBPIBSA-N COc1cc2OC[C@@H]3[C@H](c2cc1O)Oc1c3cc2c(c1)OCO2 InChI=1S/C17H14O6/c1-19-14-4-12-9(2-11(14)18)17-10(6-20-12)8-3-15-16(22-7-21-15)5-13(8)23-17/h2-5,10,17-18H,6-7H2,1H3/t10-,17-/m0/s1 314.08 22296124 CHEMBL465799 BXGC0017996 7,15-Dihydroxypodocarp-8(14)-en-13-one C17H26O3 ZAYXCFZRTAJXMC-BQJWPVKWSA-N OC[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)C1=CC(=O)CC[C@H]21)C InChI=1S/C17H26O3/c1-16(10-18)6-3-7-17(2)13-5-4-11(19)8-12(13)14(20)9-15(16)17/h8,13-15,18,20H,3-7,9-10H2,1-2H3/t13-,14+,15-,16-,17+/m0/s1 (4aR,4bS,8R,8aR,10R)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one 278.19 10731307 BXGC0017997 Rubramin C10H8O6 RWCSOSQCVQPRGS-UHFFFAOYSA-N COC(=O)c1cc(O)c(c(c1C=O)O)C=O InChI=1S/C10H8O6/c1-16-10(15)5-2-8(13)7(4-12)9(14)6(5)3-11/h2-4,13-14H,1H3 methyl 2,4-diformyl-3,5-dihydroxybenzoate 224.03 102516032 BXGC0017998 Excoecarin R1 methyl ester C43H70O11 JJFAOSZAGSHMFF-FHCFTNCDSA-N COC(=O)C[C@@]1(C)[C@@H]2CC[C@](O[C@@]2(C)CC[C@@H]1C(C(=O)OC[C@H]([C@@]1(C)CC[C@@H]2[C@](O1)(C)CC[C@@H]([C@@]2(C)CC(=O)OC)C(C(=O)OC)(C)C)O)(C)C)(C)C=C InChI=1S/C43H70O11/c1-15-38(6)20-16-29-40(8,25-33(46)50-13)28(17-21-41(29,9)53-38)37(4,5)35(48)52-26-31(44)43(11)23-19-30-39(7,24-32(45)49-12)27(18-22-42(30,10)54-43)36(2,3)34(47)51-14/h15,27-31,44H,1,16-26H2,2-14H3/t27-,28-,29+,30+,31-,38+,39-,40-,41+,42 methyl 2-[(2R,4aS,5R,6S,8aS)-2-[(1R)-2-[2-[(2R,4aS,5R,6S,8aS)-2-ethenyl-5-(2-methoxy-2-oxoethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoyl]oxy-1-hydroxyethyl]-5-(2-methoxy-2-oxoethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochr 762.49 637878 BXGC0017999 [(2R,3R,4S,5R)-3,4,5,6-Tetrakis[(3,4,5-Trihydroxybenzoyl)Oxy]Oxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate C41H32O26 QJYNZEYHSMRWBK-PPPHSYQWSA-N O=C(c1cc(O)c(c(c1)O)O)OC1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H [(2R,3R,4S,5R)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 940.12 162603 175525 CHEMBL1224764 BXGC0018000 Camellidin I C55H86O25 TVDLDADJOJWXBX-USVUDFSPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC(=O)[C@@H]2[C@@]3(OC(=O)C)CC(C)(C)CC2)C)C)[C@@H]([ InChI=1S/C55H86O25/c1-22(59)80-55-21-50(2,3)14-11-23(55)24(60)17-54(8)30(55)10-9-29-52(6)15-13-31(51(4,5)28(52)12-16-53(29,54)7)75-49-43(78-47-39(68)36(65)33(62)26(19-57)73-47)40(69)41(44(79-49)45(70)71)76-48-42(37(66)34(63)27(20-58)74-48)77-46-38(67)35(6 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-12a-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,8a,9,10,12,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihyd 1146.55 441911 BXGC0018001 croomine C18H27NO4 FOGTVYCUHQOMDW-QANXDEHQSA-N O=C1O[C@@H](C[C@@H]1C)[C@@H]1CC[C@@H]2N1CCCC[C@]12OC(=O)[C@@H](C1)C InChI=1S/C18H27NO4/c1-11-9-14(22-16(11)20)13-5-6-15-18(7-3-4-8-19(13)15)10-12(2)17(21)23-18/h11-15H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,18-/m0/s1 (3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one 321.19 3085457 BXGC0018002 (1S,4S,5S,10R)-Zedoarondiol C15H24O3 TXIKNNOOLCGADE-NZBPQXDJSA-N CC(=C1C[C@H]2[C@@H]([C@](CC1=O)(C)O)CC[C@]2(C)O)C InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12-,14-,15+/m0/s1 (3S,3aS,8R,8aS)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one 252.17 44225282 CHEMBL2386513 BXGC0018003 1,4abeta,7alpha,8abeta-Tetramethyl-3alpha,4beta,5beta,10alpha-tetrahydroxy-6alpha,8alpha-(epoxymethano)-3,4,4a,4balpha,5,6,7,8,8a,9,10,10aalpha-dodecahydrophenanthrene-9,11-dione C19H26O7 NEWKLHOVKBSDRY-WWMCTFGTSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)[C@@H]2O)C)[C@H]3C InChI=1S/C19H26O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7-15,20-23H,1-4H3/t7-,8+,9-,10-,11-,12+,13-,14-,15-,18+,19+/m1/s1 366.17 44612900 CHEMBL1081238 BXGC0018004 \N C11H10N2O FZHZQHNKCPJTNQ-UHFFFAOYSA-N OC1=NCCc2c1[nH]c1c2cccc1 InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14) 2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one 186.08 87371 CHEMBL444810 BXGC0018005 5,6,4'-Trihydroxy-7-[6-O-(2-O,3-O-diacetyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]flavone C31H34O17 SBKDMCQRDPOEID-QWRLEPBMSA-N CC(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](Oc3cc4oc(cc(=O)c4c(c3O)O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)C)O)C InChI=1S/C31H34O17/c1-11-22(36)28(44-12(2)32)29(45-13(3)33)31(43-11)42-10-20-24(38)26(40)27(41)30(48-20)47-19-9-18-21(25(39)23(19)37)16(35)8-17(46-18)14-4-6-15(34)7-5-14/h4-9,11,20,22,24,26-31,34,36-41H,10H2,1-3H3/t11-,20+,22-,24+,26-,27+,28+,29+,30+,31+/ [(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(2R,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-6-methyloxan-4-yl] acetate 678.18 11445323 CHEMBL443346 BXGC0018006 CGQIQSHSLSNQMC-UHFFFAOYSA-N C16H10O5 CGQIQSHSLSNQMC-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)cc1c(c2)OCO1 InChI=1S/C16H10O5/c17-10-3-1-9(2-4-10)12-7-19-13-6-15-14(20-8-21-15)5-11(13)16(12)18/h1-7,17H,8H2 7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one 282.05 21270126 BXGC0018007 n.a C29H44O9 GXGXWRLHAFJILU-HFTQNTAESA-N OC[C@]12CC[C@@H](C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CCOC1=O)C)O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)26(37-15)38-17-5-10-28(14-30)16(13-17)3-4-21-20(28)6-9-27(2)19(7-11-29(21,27)35)18-8-12-36-25(18)34/h8,15-17,19-24,26,30-33,35H,3-7,9-14H2,1-2H3/t15-,16-,17-,19+,20-,21-,22+,23+,24-,26+,27+,28+,29-/m0/s1 536.3 BXGC0018008 Hemigossypol C15H16O4 WWHRTLINNBKCGL-UHFFFAOYSA-N O=Cc1c(O)c(O)c(c2c1c(O)cc(c2)C)C(C)C InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3 2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde 260.1 115300 CHEMBL2271696 BXGC0018009 Pipermethystine C16H17NO4 JLNNQCUATONMIT-AWEZNQCLSA-N O=C(N1C[C@H](C=CC1=O)OC(=O)C)CCc1ccccc1 InChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3/t14-/m0/s1 [(3S)-6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate 287.12 11231515 BXGC0018010 13,28-Epoxyoleana-11-ene-3-one C30H46O2 BFSRJRKZZSIEFP-LOXDOLLQSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)CO2)C)C InChI=1S/C30H46O2/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-20-25(3,4)23(31)10-11-26(20,5)21(27)9-13-30(28,32-19-29)22(29)18-24/h9,13,20-22H,8,10-12,14-19H2,1-7H3/t20-,21+,22+,26-,27+,28-,29+,30-/m0/s1 438.35 15385431 BXGC0018011 n.a C44H34O20 KTLUHRSHFRODPS-VLNKRCLNSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-5 [(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 882.16 12795892 CHEMBL2414345 BXGC0018012 n.a C38H44O13 LVPHJFOILPDRBN-PVTPHBDQSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C1[C@]14OC(=O)C(=C1C[C@@H]1[C@]([C@@H]4C[C@]3(OO)[C@@H]3[C@H]2C3)(C)[C@@H]2C[C@@H]2[C@@]1(O)COC(=O)/C(=C/C)/C)COC(=O)C)C)/C InChI=1S/C38H44O13/c1-8-15(2)31(42)49-14-36(45)22-9-20(22)34(5)24(36)11-19-18(13-48-17(4)39)33(44)50-38(19)25(34)12-37(51-46)23-10-21(23)35(6)29(37)27(38)26(28(40)30(35)41)16(3)32(43)47-7/h8,20-25,30,41,45-46H,9-14H2,1-7H3/b15-8+,26-16-/t20-,21-,22+,23+,2 708.28 BXGC0018013 baimuxiangic acid C15H24O3 WHUDNFJAKJGKBT-LOIXOFCESA-N OC(=O)C1=CCCC(C21CC[C@H](C2)C(O)(C)C)C InChI=1S/C15H24O3/c1-10-5-4-6-12(13(16)17)15(10)8-7-11(9-15)14(2,3)18/h6,10-11,18H,4-5,7-9H2,1-3H3,(H,16,17)/t10?,11-,15?/m1/s1 (3R)-3-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-9-ene-10-carboxylic acid 252.17 134707 BXGC0018014 n.a C45H70O20 RHIHSDUDMFNGPU-YIGDDFTASA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4CC=C3C(=O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H70O20/c1-17(48)23-8-9-24-22-7-6-20-14-21(10-12-44(20,4)25(22)11-13-45(23,24)5)60-43-39(65-40-34(55)31(52)28(49)18(2)58-40)38(30(51)27(16-47)62-43)64-41-36(57)33(54)37(19(3)59-41)63-42-35(56)32(53)29(50)26(15-46)61-42/h6,8,18-19,21-22,24-43,46 930.45 BXGC0018015 n.a C61H102O33 NSZHWQBEXCKKNP-RLDBXBKXSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C61H102O33/c1-21(18-82-53-46(78)42(74)39(71)32(14-62)86-53)7-10-61(81)22(2)36-31(94-61)12-26-24-6-5-23-11-30(27(66)13-60(23,4)25(24)8-9-59(26,36)3)85-56-47(79)43(75)49(35(17-65)89-56)90-58-52(51(41(73)34(16-64)88-58)92-55-45(77)38(70)29(68)20-84- 1362.63 BXGC0018016 sansevierin A C39H62O13 URNUXDFCHWVPIM-SKCSWGLRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@H]([C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)O)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-25(52-39)14-23-27-22(8-10-38(23,28)5)37(4)9-7-21(12-20(37)13-24(27)41)49-36-34(32(45)30(43)26(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h13,17-19,21-36,40-46H,6-12,14-16H2,1-5H3/t17-,18+,19+,21+,22+,2 738.42 11297159 CHEMBL505827 BXGC0018017 6-O-Methyl-alpha-D-galactopyranose C7H14O6 QWJKEQVWXSYDJA-PZRMXXKTSA-N COC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C7H14O6/c1-12-2-3-4(8)5(9)6(10)7(11)13-3/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1 (2S,3R,4S,5R,6R)-6-(methoxymethyl)oxane-2,3,4,5-tetrol 194.08 44269524 CHEMBL14117 BXGC0018018 3-epimacronine C18H19NO5 YEISBJOTHHFANE-NJVUAGGXSA-N CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C[C@@H]2OC(=O)c1c3cc2OCOc2c1 InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1 329.13 375117 CHEMBL1976572 BXGC0018019 12,23-Dihydroxy-11alpha-methoxyurs-12-ene-3-one C31H50O4 YPWRVIJLRQKSJU-MMACHFKXSA-N CO[C@@H]1C(=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)[C@@]([C@@H]1CC2)(C)CO)C)C)O InChI=1S/C31H50O4/c1-18-9-12-27(3)15-16-30(6)23(22(27)19(18)2)24(34)25(35-8)26-28(4)13-11-21(33)29(5,17-32)20(28)10-14-31(26,30)7/h18-20,22,25-26,32,34H,9-17H2,1-8H3/t18-,19+,20-,22+,25-,26-,27-,28+,29+,30-,31-/m1/s1 (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-13-hydroxy-4-(hydroxymethyl)-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one 486.37 44235900 CHEMBL1783829 BXGC0018020 n.a C15H24 DUYRYUZIBGFLDD-XJFOESAGSA-N C[C@H]1CC[C@H]2C1=C[C@@H](CC[C@H]2C)C(=C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12+,13-,14-/m1/s1 (1S,3aR,4R,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene 204.19 BXGC0018021 7-dehydrositosterol C29H48O ARVGMISWLZPBCH-XHVHEOSNSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21-,23+,25-,26+,27+,28+,29-/m1/s1 (3S,9S,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5283634 BXGC0018022 3-hexenyl-3-methylbutanoate C11H20O2 NKKNXGRSBVQXTN-AATRIKPKSA-N CC/C=C/CC(=O)OCCC(C)C InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+ 3-methylbutyl (E)-hex-3-enoate 184.15 91746443 BXGC0018023 n.a C34H40O8 PSPHEZYRWQNMDW-JDRKPRMKSA-N CO[C@H]1[C@@H]2C[C@@H]3[C@]4([C@@H]1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=CC(O4)(C)C)[C@@](C2=O)(C/C=C(/C=O)\C)OC3(C)C InChI=1S/C34H40O8/c1-17(2)9-10-20-27-19(12-13-31(4,5)40-27)25(36)23-26(37)24-29(39-8)21-15-22-32(6,7)42-33(30(21)38,14-11-18(3)16-35)34(22,24)41-28(20)23/h9,11-13,16,21-22,24,29,36H,10,14-15H2,1-8H3/b18-11+/t21-,22-,24+,29-,33-,34-/m0/s1 576.27 11801290 BXGC0018024 Diolein C39H72O5 AFSHUZFNMVJNKX-BIJVAZSDSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)CO InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17+,20-18+/t37-/m0/s1 [(2S)-3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate 620.54 6505653 50087240 CHEMBL57517 BXGC0018025 garcihombronane J C31H48O4 QIMIUNGNQNMMLJ-NDWGWJLQSA-N COC(=O)[C@@H](CC(=O)C[C@H](C1=CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C)C InChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20-,24-,25+,26-,29-,30-,31+/m1/s1 methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate 484.36 11670274 CHEMBL469420 BXGC0018026 n.a C28H20N2O7 IPQLJRZESJFSPV-UHFFFAOYSA-N COC(=O)Oc1cc2c(c(c1c1c(O)c(C=O)cc3c1[nH]c1c3ccc(c1)OC)O)[nH]c1c2cccc1 InChI=1S/C28H20N2O7/c1-35-14-7-8-16-17-9-13(12-31)26(32)23(24(17)30-20(16)10-14)22-21(37-28(34)36-2)11-18-15-5-3-4-6-19(15)29-25(18)27(22)33/h3-12,29-30,32-33H,1-2H3 496.13 BXGC0018027 L-mannaric acid C6H10O8 DSLZVSRJTYRBFB-ZNIBRBMXSA-N O[C@@H]([C@H](C(=O)O)O)[C@H]([C@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4-/m1/s1 (2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanedioic acid 210.04 11988274 BXGC0018028 lecheronol B C20H30O3 JIBFELDYWDCIJI-GJRGARDJSA-N C=C[C@@]1(C)C=C2CC[C@@H]3[C@@]([C@H]2C[C@H]1O)(C)CCC(=O)[C@@]3(C)CO InChI=1S/C20H30O3/c1-5-18(2)11-13-6-7-15-19(3,14(13)10-17(18)23)9-8-16(22)20(15,4)12-21/h5,11,14-15,17,21,23H,1,6-10,12H2,2-4H3/t14-,15+,17+,18-,19-,20-/m0/s1 (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one 318.22 3008606 CHEMBL466164 BXGC0018029 beta-elemol C15H26O GFJIQNADMLPFOW-UMVBOHGHSA-N C=C[C@]1(C)CC[C@H](C[C@@H]1C(=C)C)C(O)(C)C InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13-,15-/m1/s1 2-[(1R,3R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol 222.2 20057139 BXGC0018030 Methyl protogracillin C53H90O22 ZFYYMSQQUPRMFY-IZUUDHNCSA-N CO[C@@](O[C@H]1C[C@@H]2[C@]([C@H]1CC)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC(CO)[C@H]([C@@H](C1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O[C@H]1C[C@@H](O)[C@@H](C(O1)CO)O)O)(CC[C@H](CO[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C)C InChI=1S/C53H90O22/c1-8-29-33(75-53(6,66-7)16-11-24(2)23-67-48-44(64)43(63)40(60)35(21-55)71-48)18-31-28-10-9-26-17-27(12-14-51(26,4)30(28)13-15-52(29,31)5)69-50-47(74-49-45(65)42(62)38(58)25(3)68-49)46(41(61)36(22-56)72-50)73-37-19-32(57)39(59)34(20-54)7 (2S,3S,5R)-2-[(2R,4S,5R)-4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(2S,5R)-2-methoxy-5-methyl-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]oxy-10,13-dimethyl-2,3,4 1078.59 70699388 BXGC0018031 n.a C22H28O6 SSTPXHMFLAIYCK-SBOLLCQGSA-N CC(=O)O[C@H]1[C@@H](C(C)C)[C@]2([C@@](C1=O)(O)c1occ3c1[C@](CC2)(C)CCC3=O)C InChI=1S/C22H28O6/c1-11(2)15-17(28-12(3)23)18(25)22(26)19-16-13(10-27-19)14(24)6-7-20(16,4)8-9-21(15,22)5/h10-11,15,17,26H,6-9H2,1-5H3/t15-,17+,20-,21+,22+/m1/s1 388.19 BXGC0018032 2-Hydroxychalcone C15H12O2 UDOOPSJCRMKSGL-ZHACJKMWSA-N O=C(c1ccccc1)/C=C/c1ccccc1O InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+ (E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one 224.08 5367146 86002 CHEMBL147067 BXGC0018033 n.a C6H7NO3 JCVFDMOXFXJTSJ-ARJAWSKDSA-N N/C=C\1/C(=O)CCOC1=O InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3H,1-2,7H2/b4-3- (3Z)-3-(aminomethylidene)oxane-2,4-dione 141.04 BXGC0018034 n.a C22H28O6 YRXTUYZHIHAYPF-LHSJRXKWSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)O)OC)C InChI=1S/C22H28O6/c1-7-8-15-11-19(25-4)22(20(12-15)26-5)28-14(2)21(27-6)16-9-10-17(23)18(13-16)24-3/h7,9-14,21,23H,1,8H2,2-6H3/t14-,21+/m0/s1 4-[(1S,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-methoxypropyl]-2-methoxyphenol 388.19 52326161 BXGC0018035 Ceramicines C C30H36O6 KVENECVQNDUZLK-GAEFUUMCSA-N O=C(C(=C)C)O[C@H]1C[C@H]2[C@@](C3=CC[C@H]([C@]13C)c1ccoc1)(C)[C@H](O)[C@H]1[C@@H]3[C@]2(C)C(=O)C=C[C@@]3(C)CO1 InChI=1S/C30H36O6/c1-16(2)26(33)36-22-13-20-29(5,19-8-7-18(28(19,22)4)17-10-12-34-14-17)25(32)23-24-27(3,15-35-23)11-9-21(31)30(20,24)6/h8-12,14,18,20,22-25,32H,1,7,13,15H2,2-6H3/t18-,20-,22-,23+,24-,25+,27-,28-,29-,30-/m0/s1 492.25 42609929 CHEMBL457713 BXGC0018036 Euxanthone C13H8O4 JXMFQSCZNDSWSX-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)O InChI=1S/C13H8O4/c14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)17-11/h1-6,14-15H 2,7-dihydroxyxanthen-9-one 228.04 2836049 CHEMBL448874 BXGC0018037 3-[(6-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-4',5,7-trihydroxy-3'-methoxyflavone C27H30O16 HIRWMGZVIYIRJM-HXMOASODSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t13-,16-,18+,19-,21+,22-,23-,26+,27+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 102148697 BXGC0018038 [(2S,3S,4S,5R)-4-(hydroxymethyl)-2,5-bis(7-methoxybenzo[1,3]dioxol-5-yl)oxolan-3-yl]methyl Acetate C24H26O10 YPQDTAINIDFHAR-RZTYQLBFSA-N OC[C@H]1[C@H](COC(=O)C)[C@H](O[C@@H]1c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2 InChI=1S/C24H26O10/c1-12(26)29-9-16-15(8-25)21(13-4-17(27-2)23-19(6-13)30-10-32-23)34-22(16)14-5-18(28-3)24-20(7-14)31-11-33-24/h4-7,15-16,21-22,25H,8-11H2,1-3H3/t15-,16-,21+,22+/m0/s1 [(2S,3R,4R,5S)-4-(hydroxymethyl)-2,5-bis(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate 474.15 11712580 CHEMBL516538 BXGC0018039 Centelloside E C48H76O19 PKXSSEUFXRIVNU-FGWHUCSPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C=C[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H76O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,11-12,20-22,24-4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aR,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymet 956.5 101568838 BXGC0018040 Eucryphin C21H22O11 ZROGCCBNZBKLEL-AMNHTRGSSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21+/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 16077448 BXGC0018041 6,6'-Methoxygossypol C32H34O8 OUHOXIPLBJIWEG-UHFFFAOYSA-N O=Cc1c(O)c(OC)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)OC)O)C(C)C InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde 546.23 375713 50010446 CHEMBL112743 BXGC0018042 Bunkankasaponin C C57H88O24 IVSFMFJFDSBDNT-AMINRDCGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)OC(=O)/C(=C\C)/C)OC(=O)C)COC(=O)C)O)C)C)[C@@H]([ InChI=1S/C57H88O24/c1-12-24(2)48(72)78-42-40(68)50(74-25(3)41(42)75-27(5)61)81-46-45(69)57(23-73-26(4)60)29(19-52(46,6)7)28-13-14-32-53(8)17-16-34(54(9,22-59)31(53)15-18-55(32,10)56(28,11)20-33(57)62)77-51-44(38(66)37(65)43(79-51)47(70)71)80-49-39(67)36(6 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-[(2S,3R,4R,5S,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4 1156.57 70686384 CHEMBL2058436 BXGC0018043 (R)-5-Hydroxy-1,7-Diphenylheptan-3-One C19H22O2 CCNKTMMNRPJQHV-GOSISDBHSA-N O[C@@H](CC(=O)CCc1ccccc1)CCc1ccccc1 InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1 (5R)-5-hydroxy-1,7-diphenylheptan-3-one 282.16 46213118 50304067 CHEMBL594066 BXGC0018044 n.a C30H50O3 XSFXFJMBHIGYOZ-KMPFTHCMSA-N CC(=C[C@H]1C[C@H](O)[C@@H]2[C@H]3[C@@H](O1)C[C@@H]1[C@@]4(C)CC[C@](C([C@H]4CC[C@]1([C@@]3(CC2)C)C)(C)C)(C)O)C InChI=1S/C30H50O3/c1-18(2)15-19-16-21(31)20-9-11-29(7)25(20)22(33-19)17-24-27(5)13-14-30(8,32)26(3,4)23(27)10-12-28(24,29)6/h15,19-25,31-32H,9-14,16-17H2,1-8H3/t19-,20+,21-,22-,23+,24+,25-,27-,28+,29+,30-/m0/s1 458.38 BXGC0018045 2-Octenyl acetate C10H18O2 MBRLTLPMVMFRTJ-BQYQJAHWSA-N CCCCC/C=C/COC(=O)C InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7+ [(E)-oct-2-enyl] acetate 170.13 5463875 BXGC0018046 evodiamine C19H17N3O TXDUTHBFYKGSAH-SFHVURJKSA-N O=C1c2ccccc2N([C@H]2N1CCc1c2[nH]c2c1cccc2)C InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1 303.14 442088 CHEMBL463165 BXGC0018047 n.a C30H52Br2O6 HQWJZHVIHPJUEI-WCJWOITNSA-N Br[C@@H]1CC[C@@]2([C@@H](OC1(C)C)CC[C@@]1([C@@H](O2)CC[C@@H](O1)[C@@](CC[C@@H]1OC(C)(C)[C@@H](CC[C@@]1(C)O)Br)(O)C)C)C InChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,27-,28-,29-,30-/m1/s1 666.21 BXGC0018048 Denthyrsin C21H18O7 RIYXZIMMUILXAQ-UHFFFAOYSA-N COc1cc2cc(c(=O)oc2cc1OC)c1cc2c(o1)cc(c(c2)OC)OC InChI=1S/C21H18O7/c1-23-17-7-11-5-13(21(22)28-15(11)10-20(17)26-4)16-6-12-8-18(24-2)19(25-3)9-14(12)27-16/h5-10H,1-4H3 3-(5,6-dimethoxy-1-benzofuran-2-yl)-6,7-dimethoxychromen-2-one 382.11 11291989 BXGC0018049 isoquercitrin C21H20O12 OVSQVDMCBVZWGM-QSOFNFLRSA-M OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15-,17+,18-,21+/m1/s1 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-hydroxyphenolate 463.09 25203368 BXGC0018050 (1R,5R,6R,6aS,7S,9aR)-1,6,7-Tris(4-hydroxyphenyl)-5-(3,5-dihydroxyphenyl)-8,9-(1,3-dihydroxy-2-butene-1,4-diylidene)-6,6a,7,8,9,9a-hexahydro-5H-2-oxa-1H-cyclohepta[jkl]-as-indacene-4-ol C42H32O9 MBGBQHRAJPLAPN-YLVWQWGVSA-N Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2[C@@H]2c3c4[C@H]1[C@@H](c1ccc(cc1)O)[C@@H](c4c(cc3O[C@H]2c1ccc(cc1)O)O)c1cc(O)cc(c1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37+,40-,42-/m0/s1 680.2 101103994 BXGC0018051 n.a C43H58O6 OGBLTDAGYQWRIK-QLYXZYETSA-N CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(C/C=C(/CCC=C(C)C)\C)C[C@H](C2(C)C)C/C=C(/CCC=C(C)C)\C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)17-19-33-26-42(23-22-31(8)16-12-14-28(3)4)38(47)36(37(46)32-18-20-34(44)35(45)25-32)39(48)43(40(42)49,41(33,9)10)24-21-29(5)6/h13-14,17-18,20-22,25,33,44-45,47H,11-12,15-16,19,23-24,26H2,1-10H3/b30-17+,31-22+/t33-,4 670.42 BXGC0018052 Fenchane C10H18 HINAOCRDJFBYGD-SCZZXKLOSA-N C[C@]12CC[C@H](C1)C(C2)(C)C InChI=1S/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3/t8-,10+/m1/s1 (1R,4S)-2,2,4-trimethylbicyclo[2.2.1]heptane 138.14 10877186 BXGC0018053 n.a C15H26O6 BIDOLMCKDKICCZ-FICWEOCZSA-N O[C@H]1O[C@@H](OC[C@@H]2CC[C@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H26O6/c1-8(2)10-5-3-9(4-6-10)7-20-15-13(18)11(16)12(17)14(19)21-15/h9-19H,1,3-7H2,2H3/t9-,10-,11-,12-,13+,14-,15+/m0/s1 302.17 BXGC0018054 n.a C32H44O16 IZUDZNKPPXKFJY-WYXLLBPZSA-N OC[C@@H]1O[C@H](O[C@H]2C=C(C)[C@@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,13-16,18-26,28,33,35-40H,8-10H2,1-5H3/t13-,14+,15+,16-,18+,19-,20+,21-,22-,23 684.26 BXGC0018055 Dihydroxyanigorufone C19H12O4 DPDJXXJPURMWEU-UHFFFAOYSA-N OC1=Cc2cccc3c2c(C1=O)c(cc3)c1ccc(c(c1)O)O InChI=1S/C19H12O4/c20-14-7-5-11(8-15(14)21)13-6-4-10-2-1-3-12-9-16(22)19(23)18(13)17(10)12/h1-9,20-22H 9-(3,4-dihydroxyphenyl)-2-hydroxyphenalen-1-one 304.07 85846875 BXGC0018056 n.a C15H23Br2ClO KKDUTGUFMQDATD-QIRZIZBZSA-N O[C@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CC[C@]([C@H](C2)Br)(C)Cl InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(17)13(2,3)15(9)6-5-14(4,18)11(16)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11-,12+,14-,15-/m0/s1 411.98 BXGC0018057 3-O-Acetylsanguinine C18H21NO4 LBXRKDGNBSYDML-YEWWUXTCSA-N CC(=O)O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)CN(CC2)C InChI=1S/C18H21NO4/c1-11(20)22-13-5-6-18-7-8-19(2)10-12-3-4-14(21)17(16(12)18)23-15(18)9-13/h3-6,13,15,21H,7-10H2,1-2H3/t13-,15-,18-/m0/s1 315.15 11197829 BXGC0018058 Carnosifloside I C42H68O13 FHOKVOIILRHONR-NOLKYRRZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C(=C/CC[C@H]([C@H]3CC[C@@]4([C@]3(C)CC(=O)[C@@]3([C@H]4CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9 (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,7,8,10,12,15,16,17-decahydr 780.47 11953915 BXGC0018059 galloyloxypaeoniflorin C30H32O16 PRUKRWUTUBERIO-IFPUPTAISA-N OC1C(O)CC(C=C1O)C(=O)OCC12CC([C@](O1)(COC(=O)c1ccc(c(c1O)O)O)O[C@]13COc4c3c(C1)co4)([C@H]([C@@H]2O)O)C InChI=1S/C30H32O16/c1-27-8-29(23(38)22(27)37,10-42-24(39)12-4-16(32)20(35)17(33)5-12)46-30(27,45-28-6-13-7-41-26(18(13)28)44-9-28)11-43-25(40)14-2-3-15(31)21(36)19(14)34/h2-4,7,12,17,20,22-23,31-38H,5-6,8-11H2,1H3/t12?,17?,20?,22-,23-,27?,28-,29?,30+/m0/s 648.17 3036133 BXGC0018060 n.a C21H34O4 WTDIRAZPDUAJEB-DJDQUYCGSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@H](CC(=O)O)C)C InChI=1S/C21H34O4/c1-14(13-18(22)23)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(24)25-5/h14,16-17H,2,6-13H2,1,3-5H3,(H,22,23)/t14-,16-,17+,20+,21+/m0/s1 (3S)-5-[(1S,4aR,5R,8aR)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid 350.25 51693032 BXGC0018061 3-O-(2'E,4'E-decadienoyl)ingenol C30H42O6 XMXZQPNIMGCMHC-DQNXERFOSA-N CCCCC/C=C/C=C/C(=O)O[C@H]1C(=CC23[C@]1(O)[C@H](O)C(=C[C@@H](C3=O)[C@H]1C(C[C@H]2C)C1(C)C)CO)C InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21-,22?,24+,25-,27+,29?,30+/m1/s1 498.3 102193487 BXGC0018062 Ancistrobertsonine D C25H29NO4 RPYYNECGOSGRFR-LSDHHAIUSA-N COc1c2[C@@H](C)N[C@H](Cc2cc(c1c1c(C)cc(c2c1cccc2OC)OC)O)C InChI=1S/C25H29NO4/c1-13-10-20(29-5)23-17(8-7-9-19(23)28-4)21(13)24-18(27)12-16-11-14(2)26-15(3)22(16)25(24)30-6/h7-10,12,14-15,26-27H,11H2,1-6H3/t14-,15+/m0/s1 (1R,3S)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol 407.21 10476498 BXGC0018063 Alprenolol C15H23NO2 PAZJSJFMUHDSTF-UHFFFAOYSA-N C=CCc1ccccc1OCC(CNC(C)C)O InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol 249.17 2119 DB00866 25764 CHEMBL266195 BXGC0018064 Desglucomusennin C45H72O16 TVXISIJXIXGTQS-PNVPXRELSA-N O[C@H]1[C@@H](O)CO[C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C)C InChI=1S/C45H72O16/c1-40(2)14-15-45(39(54)55)22(16-40)21-8-9-27-42(5)12-11-29(41(3,4)26(42)10-13-43(27,6)44(21,7)17-28(45)49)59-37-34(31(51)24(47)19-57-37)61-38-35(32(52)25(48)20-58-38)60-36-33(53)30(50)23(46)18-56-36/h8,22-38,46-53H,9-20H2,1-7H3,(H,54,55 (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetr 868.48 441918 BXGC0018065 3'-(3-Methyl-2-butenyl)-4'-(beta-D-glucopyranosyloxy)acetophenone C19H26O7 GVWZZKUSNVNWGC-UJWQCDCRSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2CC=C(C)C)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H26O7/c1-10(2)4-5-13-8-12(11(3)21)6-7-14(13)25-19-18(24)17(23)16(22)15(9-20)26-19/h4,6-8,15-20,22-24H,5,9H2,1-3H3/t15-,16-,17+,18-,19-/m1/s1 1-[3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 366.17 10406584 CHEMBL483638 BXGC0018066 Pseudolaroside B C14H18O9 JYFOSWJYZIVJPO-CBLPJQPBSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C14H18O9/c1-21-8-4-6(13(19)20)2-3-7(8)22-14-12(18)11(17)10(16)9(5-15)23-14/h2-4,9-12,14-18H,5H2,1H3,(H,19,20)/t9-,10-,11-,12-,14-/m1/s1 3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 330.1 98774697 BXGC0018067 Baohuoside II C26H28O10 RPLMLWBOUPDPQF-ILMGAKNWSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)C InChI=1S/C26H28O10/c1-11(2)4-9-15-16(28)10-17(29)18-20(31)25(36-26-22(33)21(32)19(30)12(3)34-26)23(35-24(15)18)13-5-7-14(27)8-6-13/h4-8,10,12,19,21-22,26-30,32-33H,9H2,1-3H3/t12-,19+,21+,22+,26-/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 500.17 11972375 BXGC0018068 Timosaponin Aiii C39H64O13 MMTWXUQMLQGAPC-YXOKLLKRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+, 740.43 15953793 CHEMBL504012 BXGC0018069 6-hydroxy-7-methyl-2H-chromen-2-one C10H8O3 JSKYRABEGKTTPD-UHFFFAOYSA-N O=c1ccc2c(o1)cc(c(c2)O)C InChI=1S/C10H8O3/c1-6-4-9-7(5-8(6)11)2-3-10(12)13-9/h2-5,11H,1H3 6-hydroxy-7-methylchromen-2-one 176.05 850207 CHEMBL457962 BXGC0018070 (-)-camphene C10H16 CRPUJAZIXJMDBK-BDAKNGLRSA-N C=C1[C@@H]2CC[C@H](C1(C)C)C2 InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 (1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane 136.13 440966 CHEMBL506889 BXGC0018071 Totarol C20H30O ZRVDANDJSTYELM-FXAWDEMLSA-N CC(c1c(O)ccc2c1CC[C@@H]1[C@]2(C)CCCC1(C)C)C InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1 (4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol 286.23 92783 50392993 CHEMBL487602 BXGC0018072 n.a C48H76O17 ZIRMNOUZKRFCMK-MPVQMCMSSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)OC(=O)C)O)O)O InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10- 924.51 BXGC0018073 2-Phenylethyl (Z)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate C17H16O4 SWUARLUWKZWEBQ-CLFYSBASSA-N O=C(/C=C\c1ccc(c(c1)O)O)OCCc1ccccc1 InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7- 2-phenylethyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate 284.1 6603789 CHEMBL1397711 BXGC0018074 8-prenylluteone C25H26O6 VYELCIXMHUBNAL-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(cc1O)O)C InChI=1S/C25H26O6/c1-13(2)5-8-17-22(28)18(9-6-14(3)4)25-21(23(17)29)24(30)19(12-31-25)16-10-7-15(26)11-20(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one 422.17 471687 BXGC0018075 n.a C24H42O21 LUEWUZLMQUOBSB-DNXDXYRESA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23+,24+/m1/s1 666.22 BXGC0018076 n.a C25H26O11 WTBJYFTUVPGUJF-HYOIWIKGSA-N CCCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H26O11/c1-2-3-20(29)33-11-19-22(30)23(31)24(32)25(36-19)34-14-8-15(27)21-16(28)10-17(35-18(21)9-14)12-4-6-13(26)7-5-12/h4-10,19,22-27,30-32H,2-3,11H2,1H3/t19-,22-,23+,24-,25-/m1/s1 502.15 BXGC0018077 CRASSOCOLIDE F C22H30O5 RMBPSPOHCQUDAH-YKLLXGSJSA-N CC(=O)O[C@@H]1C/C=C(\C)/CC[C@H]2O[C@@]2(C[C@H]2[C@H](C/C=C/1\C)C(=C)C(=O)O2)C InChI=1S/C22H30O5/c1-13-6-10-18(25-16(4)23)14(2)8-9-17-15(3)21(24)26-19(17)12-22(5)20(27-22)11-7-13/h6,8,17-20H,3,7,9-12H2,1-2,4-5H3/b13-6+,14-8+/t17-,18-,19+,20-,22-/m1/s1 374.21 11995282 CHEMBL464817 BXGC0018078 Arisantetralone D C21H24O5 DRKPZVVNEGETTG-FKANQGBASA-N COc1cc(ccc1OC)[C@H]1[C@H](C)[C@@H](C)C(=O)c2c1cc(OC)c(c2)O InChI=1S/C21H24O5/c1-11-12(2)21(23)15-9-16(22)18(25-4)10-14(15)20(11)13-6-7-17(24-3)19(8-13)26-5/h6-12,20,22H,1-5H3/t11-,12-,20-/m1/s1 (2R,3S,4R)-4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one 356.16 14078176 CHEMBL1080598 BXGC0018079 Calanolide F C22H26O5 NIDRYBLTWYFCFV-SOZUMNATSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@@H]([C@@H](O1)C)C InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12+,18+/m1/s1 370.18 122843 CHEMBL518356 BXGC0018080 Octadecyl ferulate C28H46O4 SESLBPIXVOYQJJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(c(c1)OC)O InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(30)22-20-25-19-21-26(29)27(24-25)31-2/h19-22,24,29H,3-18,23H2,1-2H3 octadecyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 446.34 149044 BXGC0018081 18-Nor-4,15-dihydroxyabieta-8,11,13-trien-7-one C19H26O3 SGCHZBKQDFNHSL-BHIYHBOVSA-N O=C1C[C@H]2[C@](C)(O)CCC[C@@]2(c2c1cc(cc2)C(O)(C)C)C InChI=1S/C19H26O3/c1-17(2,21)12-6-7-14-13(10-12)15(20)11-16-18(14,3)8-5-9-19(16,4)22/h6-7,10,16,21-22H,5,8-9,11H2,1-4H3/t16-,18-,19-/m1/s1 (1R,4aS,10aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 302.19 3009629 BXGC0018082 Morusimic acid F C18H35NO4 OPRYWCSVGFCHJA-HZMVEIRTSA-N OC(=O)C[C@@H](CCCCCCCCC[C@@H]1CC[C@@H]([C@@H](N1)C)O)O InChI=1S/C18H35NO4/c1-14-17(21)12-11-15(19-14)9-7-5-3-2-4-6-8-10-16(20)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15+,16+,17-/m0/s1 (3R)-3-hydroxy-12-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid 329.26 11078006 BXGC0018083 Pyrocincholic acid C29H46O3 SKKCWALCJXDUKO-UWIFJTNZSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C1CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C29H46O3/c1-25(2)15-16-29(24(31)32)14-9-19-18(20(29)17-25)7-8-22-27(19,5)12-10-21-26(3,4)23(30)11-13-28(21,22)6/h20-23,30H,7-17H2,1-6H3,(H,31,32)/t20-,21-,22-,23-,27-,28-,29+/m0/s1 (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid 442.34 12314810 BXGC0018084 n.a C48H78O20 BNMGUJRJUUDLHW-VHJZLFQBSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@@H]([C@@H]([C@@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 974.51 BXGC0018085 n.a C17H14O4 QWKKIZJQYRIBHF-UHFFFAOYSA-N COc1ccc(cc1)c1ccc2c(o1)cc(=O)cc2OC InChI=1S/C17H14O4/c1-19-13-5-3-11(4-6-13)15-8-7-14-16(20-2)9-12(18)10-17(14)21-15/h3-10H,1-2H3 282.09 BXGC0018086 n.a C27H22O18 WUVWCJIFVJNNKM-LNBIJUBGSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3cc(C(=O)O[C@@H]1[C@H]([C@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)c(O)c(c3O)O)O)O InChI=1S/C27H22O18/c28-10-1-6(2-11(29)17(10)33)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)8-4-12(30)18(34)20(36)14(8)7-3-9(26(41)44-23)16(32)21(37)15(7)31/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27-/m1/s1 634.08 BXGC0018087 3-Methoxy-4-hydroxycinnamic acid 4-nitrophenyl ester C16H13NO6 VIQDYVAKUJDZBD-UHFFFAOYSA-N COc1cc(C=CC(=O)Oc2ccc(cc2)N(=O)=O)ccc1O InChI=1S/C16H13NO6/c1-22-15-10-11(2-8-14(15)18)3-9-16(19)23-13-6-4-12(5-7-13)17(20)21/h2-10,18H,1H3 (4-nitrophenyl) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 315.07 67089990 BXGC0018088 n.a C30H50N2O4 NGSUWFQYLHJISG-MZHFMOSXSA-N C/C=C(/C(=N[C@H]1[C@@H](OC(=O)C)C[C@]2([C@H]([C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(36-19(4)33)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)34/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18-,20-,21+,22-,23-,24-,25-,26-,27+,29+,30+/m0/s1 502.38 BXGC0018089 n.a C23H28O6 HGIPTKYNICIYKL-BLXFFLACSA-N C/C=C(/C(=O)OCc1c2[C@@H](C)CCCc2c(c2c1c(COC(=O)C)co2)OC)\C InChI=1S/C23H28O6/c1-6-13(2)23(25)29-12-18-19-14(3)8-7-9-17(19)21(26-5)22-20(18)16(11-28-22)10-27-15(4)24/h6,11,14H,7-10,12H2,1-5H3/b13-6+/t14-/m0/s1 400.19 BXGC0018090 n.a C30H50O FSLPMRQHCOLESF-VHOQGZHXSA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22-,23-,24+,25-,27-,28+,29-,30-/m1/s1 426.39 BXGC0018091 monoisopropanolamine C3H9NO HXKKHQJGJAFBHI-UHFFFAOYSA-N CC(CN)O InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3 1-aminopropan-2-ol 75.07 4 CHEMBL326602 BXGC0018092 (Z,Z')-Diligustilide C24H28O4 UBBRXVRQZJSDAK-GUGVPNBJSA-N CCC/C=C/1\OC(=O)C2=C1CCC1C2[C@]23CC[C@@H]1C=C3C(=O)O/C/2=C\CCC InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15?,21?,24+/m1/s1 380.2 11783831 BXGC0018093 N,N-Dimethyldecanamide C12H25NO HNXNKTMIVROLTK-UHFFFAOYSA-N CCCCCCCCCC(=O)N(C)C InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3 N,N-dimethyldecanamide 199.19 26690 CHEMBL3184590 BXGC0018094 (3R)-3-(beta-D-Glucopyranosyloxy)-5-phenylpentanoic acid butyl ester C21H32O8 JJNDFNDBAISVMO-DHKZEPAASA-N CCCCOC(=O)C[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CCc1ccccc1 InChI=1S/C21H32O8/c1-2-3-11-27-17(23)12-15(10-9-14-7-5-4-6-8-14)28-21-20(26)19(25)18(24)16(13-22)29-21/h4-8,15-16,18-22,24-26H,2-3,9-13H2,1H3/t15-,16-,18-,19+,20-,21-/m1/s1 butyl (3R)-5-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate 412.21 10693008 BXGC0018095 Danthron methyl derivative C15H10O4 QWZMLZHLNDNLAD-UHFFFAOYSA-N COc1cccc2c1C(=O)c1c(C2=O)cccc1O InChI=1S/C15H10O4/c1-19-11-7-3-5-9-13(11)15(18)12-8(14(9)17)4-2-6-10(12)16/h2-7,16H,1H3 1-hydroxy-8-methoxyanthracene-9,10-dione 254.06 620286 CHEMBL254888 BXGC0018096 n.a C27H30O16 WTMXUEGKDJZQKT-DDOGDBIOSA-N OC[C@H]1O[C@@H](OC2=Cc3c(cc(cc3O/C/2=C\2/C=CC(=O)C(=C2)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-30,32-38H,7-8H2/b25-9-/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 610.15 BXGC0018097 pristimerin C30H40O4 JFACETXYABVHFD-RKHSXEAASA-N COC(=O)[C@]1(C)CC[C@]2(C(C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23?,26-,27-,28+,29-,30+/m1/s1 methyl (2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate 464.29 10004662 CHEMBL4207055 BXGC0018098 Curculigosaponin L C42H72O13 XCQTZRJJIAWUAR-SIRZULHNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CC[C@@H](C(C)C)O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-19(2)22(44)10-9-20(3)29-23(45)15-39(7)26-12-11-25-38(5,6)28(13-14-41(25)18-42(26,41)27(46)16-40(29,39)8)54-37-35(33(50)31(48)24(17-43)53-37)55-36-34(51)32(49)30(47)21(4)52-36/h19-37,43-51H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26+,27 784.5 101630439 BXGC0018099 [(4S)-2,5-Dioxoimidazolidin-4-Yl]Urea C4H6N4O3 POJWUDADGALRAB-SFOWXEAESA-N OC(=N)N[C@H]1N=C(N=C1O)O InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1 [(4S)-2,5-dioxoimidazolidin-4-yl]urea 158.04 439714 3AL CHEMBL1230080 BXGC0018100 DecurrensideB C18H20O8 RBBBFXCGIKRNMO-PYNLBYDESA-N COC(=O)[C@@]1(O)C[C@H]2O[C@@H]([C@@H](O1)[C@H]2O)COC(=O)/C=C/c1ccccc1 InChI=1S/C18H20O8/c1-23-17(21)18(22)9-12-15(20)16(26-18)13(25-12)10-24-14(19)8-7-11-5-3-2-4-6-11/h2-8,12-13,15-16,20,22H,9-10H2,1H3/b8-7+/t12-,13-,15+,16-,18-/m1/s1 methyl (1R,3R,5S,6R,8S)-3,8-dihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-4,7-dioxabicyclo[3.2.1]octane-3-carboxylate 364.12 57333157 BXGC0018101 Steporphine C18H17NO3 RCKNRLRYLSSRKX-ZIAGYGMSSA-N CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1c3c1c(c2)OCO1 InChI=1S/C18H17NO3/c1-19-8-14(20)12-7-15-18(22-9-21-15)17-11-5-3-2-4-10(11)6-13(19)16(12)17/h2-5,7,13-14,20H,6,8-9H2,1H3/t13-,14-/m1/s1 295.12 155631 BXGC0018102 Methyl trametenolate C31H50O3 DZGFGFULCQNZTI-RIRJBVRPSA-N COC(=O)C(C1CC[C@@]2(C1(C)CCC1=C2CC[C@@H]2C1(C)CCC(C2(C)C)O)C)CCC=C(C)C InChI=1S/C31H50O3/c1-20(2)10-9-11-21(27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h10,21-22,25-26,32H,9,11-19H2,1-8H3/t21?,22?,25-,26?,29?,30?,31-/m0/s1 methyl 2-[(5R,14R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate 470.38 10073460 BXGC0018103 7-Methoxyflavanone C16H14O3 VYESEQLQFXUROZ-HNNXBMFYSA-N COc1ccc2c(c1)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C16H14O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3/t15-/m0/s1 (2S)-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 254.09 688883 CHEMBL4080319 BXGC0018104 Orixine C17H21NO6 UEHVFWBKXUSZEQ-UHFFFAOYSA-N COc1nc2c3OCOc3ccc2c(c1CC(C(O)(C)C)O)OC InChI=1S/C17H21NO6/c1-17(2,20)12(19)7-10-14(21-3)9-5-6-11-15(24-8-23-11)13(9)18-16(10)22-4/h5-6,12,19-20H,7-8H2,1-4H3 1-(6,8-dimethoxy-[1,3]dioxolo[4,5-h]quinolin-7-yl)-3-methylbutane-2,3-diol 335.14 5320308 BXGC0018105 (20S,23S,24R)-3beta-(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyloxy)-20,25-epoxydammarane-12beta,23,24-triol C41H70O14 WWEXTVPYKGAYFK-CCYMNORKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](C(O2)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(50)37(3,4)55-41)38(24,5)12-11-26(36)53-35-32(30(48)29(47)23(17-42)52-35)54-34-31(49)28(46)22(45)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25+,26 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,4S,5R)-4,5-dihydroxy-2,6,6-trimethyloxan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy 786.48 21579927 BXGC0018106 n.a C27H36O12 FEHMWXMWKACUGG-FTKLNDHLSA-N OC[C@H]([C@H](C(=O)O)Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)OC InChI=1S/C27H36O12/c1-35-18-6-4-14(10-20(18)36-2)8-16(12-28)17(26(33)34)9-15-5-7-19(21(11-15)37-3)38-27-25(32)24(31)23(30)22(13-29)39-27/h4-7,10-11,16-17,22-25,27-32H,8-9,12-13H2,1-3H3,(H,33,34)/t16-,17-,22-,23+,24+,25-,27-/m1/s1 552.22 BXGC0018107 Aspergillumarin B C14H18O4 JDIGWVAMJGGRBY-GXSJLCMTSA-N C[C@@H](CCC[C@H]1OC(=O)c2c(C1)cccc2O)O InChI=1S/C14H18O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,9,11,15-16H,2,4,6,8H2,1H3/t9-,11+/m0/s1 (3R)-8-hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydroisochromen-1-one 250.12 38347996 CHEMBL2332661 BXGC0018108 Acetylisocupressic acid C22H34O4 HSANNLXBHKRHSH-LMUCYUMOSA-N C/C(=C\COC(=O)C)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C22H34O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/h11,18-19H,2,6-10,12-14H2,1,3-5H3,(H,24,25)/b15-11+/t18-,19+,21+,22-/m0/s1 (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 362.25 14287147 CHEMBL457161 BXGC0018109 Dendroside E C21H36O8 VOPHEWADGISOHQ-CWPNLCBHSA-N OC[C@H]1O[C@@H](OC[C@]2(O)CC[C@H]([C@@H]3[C@H]2CC[C@@H]2[C@H]3[C@@]2(C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-10-5-6-21(27,11-3-4-12-15(14(10)11)20(12,2)8-23)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11-,12-,13-,14-,15-,16-,17+,18-,19-,20+,21-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1S,1aR,3aR,4S,7R,7aS,7bS)-4-hydroxy-1-(hydroxymethyl)-1,7-dimethyl-2,3,3a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 416.24 11742643 BXGC0018110 n.a C42H62O17 WBQVRPYEEYUEBQ-HSAJIJFESA-N OC[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@]1([C@@H]2C(=O)C=C2[C@]1(C)CC[C@@]1([C@@H]2C[C@](CC1)(C)C(=O)O)C)C)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H 838.4 BXGC0018111 n.a C19H28O3 ASPNMNMQPRGLME-LKPQYOGXSA-N O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2C[C@@H](O)C2=CC(=O)CC[C@]12C InChI=1S/C19H28O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h7,12-15,17,21-22H,3-6,8-10H2,1-2H3/t12-,13+,14-,15-,17+,18+,19+/m0/s1 304.2 BXGC0018112 n.a C29H34O17 GNNOKZUFEFTFIS-NDYQONEWSA-N OC[C@@H]1O[C@](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(OC)c(c(c2)OC)O)([C@H]([C@@H]([C@H]1O)O)O)[C@@]1(CO)OC[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H34O17/c1-41-18-3-11(4-19(42-2)23(18)36)16-7-14(33)21-13(32)5-12(6-17(21)44-16)45-29(27(40)25(38)24(37)20(8-30)46-29)28(10-31)26(39)22(35)15(34)9-43-28/h3-7,15,20,22,24-27,30-32,34-40H,8-10H2,1-2H3/t15-,20-,22+,24-,25+,26-,27-,28-,29+/m0/s1 654.18 BXGC0018113 n.a C20H24N2O2 DKRSEIPLAZTSFD-CABCVRRESA-N C=C[C@@H]1CNCC[C@@H]1CCC(=O)c1ccnc2c1cc(OC)cc2 InChI=1S/C20H24N2O2/c1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19/h3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3/t14-,15+/m1/s1 3-[(3S,4S)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one 324.18 92147535 BXGC0018114 Turpinionoside D C19H34O8 QYRQYBHQCMVSQX-NOPABDHCSA-N OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C(=C([C@H]2O)C)CC[C@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h9,12-18,20-25H,5-8H2,1-4H3/t9-,12+,13-,14-,15-,16+,17-,18-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 390.23 11143633 BXGC0018115 n.a C10H16O2 SJTUMRJEPINXFC-UHFFFAOYSA-N OCC12CCC(C2(C)C)CC1=O InChI=1S/C10H16O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h7,11H,3-6H2,1-2H3 4-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-3-one 168.12 572679 BXGC0018116 [R,(+)]-3,7-Dimethyl-7-octen-1-ol acetate C12H22O2 WNXJCQNXNOOMDJ-LLVKDONJSA-N C[C@@H](CCOC(=O)C)CCCC(=C)C InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3/t11-/m1/s1 [(3R)-3,7-dimethyloct-7-enyl] acetate 198.16 36690979 CHEMBL3138716 BXGC0018117 Bicycloelemene C15H24 LKQMMFFQYMYQOJ-COMQUAJESA-N C=C[C@@]1(C)CC[C@@H]2[C@H]([C@@H]1C(=C)C)C2(C)C InChI=1S/C15H24/c1-7-15(6)9-8-11-13(14(11,4)5)12(15)10(2)3/h7,11-13H,1-2,8-9H2,3-6H3/t11-,12+,13-,15+/m1/s1 (1R,4R,5R,6R)-4-ethenyl-4,7,7-trimethyl-5-prop-1-en-2-ylbicyclo[4.1.0]heptane 204.19 101973934 BXGC0018118 n.a C30H44O4 IFWUZPCVJHANEI-BRTULJEKSA-N OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3C=C[C@H]1C(=C)C)(C)CC[C@@H]2[C@@H](CC/C=C(\C(=O)O)/C)C)C InChI=1S/C30H44O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9-11,20,22-24H,1,7-8,12-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1 468.32 BXGC0018119 n.a C63H104O33 GEWUPLAVRRONRN-LNGDZFGPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H InChI=1S/C63H104O33/c1-22(20-84-55-46(77)43(74)38(69)31(16-64)88-55)8-13-63(83)23(2)36-30(96-63)15-29-27-7-6-25-14-26(9-11-61(25,4)28(27)10-12-62(29,36)5)87-60-54(95-57-48(79)42(73)37(68)24(3)86-57)50(81)52(34(19-67)91-60)93-59-51(82)53(41(72)33(18-66)90- 1388.65 BXGC0018120 mexicanolide C27H32O7 DNFJSIPZGYBGON-JCLAUGGVSA-N COC(=O)C[C@H]1C(C)(C)C(=O)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C InChI=1S/C27H32O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,24H,6,8,10-12H2,1-5H3/t16-,17-,19-,24-,26+,27+/m0/s1 468.21 21596309 CHEMBL1080142 BXGC0018121 n.a C40H64O9 RAOVWTAEPDTVIJ-SOSATDBMSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H64O9/c1-9-10-21-47-33(44)32-30(42)29(41)31(43)34(49-32)48-27-15-16-37(6)25(36(27,4)5)14-17-39(8)26(37)12-11-24-28-23(3)22(2)13-18-40(28,35(45)46)20-19-38(24,39)7/h11,22-23,25-32,34,41-43H,9-10,12-21H2,1-8H3,(H,45,46)/t22-,23+,25+,26-,27+,28+, (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-butoxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 688.46 49871378 BXGC0018122 n.a C17H16O6 ALPUHUMCWYKATQ-SJORKVTESA-N COc1cc2O[C@@H](c3ccc(cc3)O)[C@@H](C(=O)c2cc1OC)O InChI=1S/C17H16O6/c1-21-13-7-11-12(8-14(13)22-2)23-17(16(20)15(11)19)9-3-5-10(18)6-4-9/h3-8,16-18,20H,1-2H3/t16-,17+/m1/s1 316.09 BXGC0018123 3,7-Bis(beta-D-glucopyranosyloxy)-3',5-dihydroxy-4'-methoxyflavone C28H32O17 XNKMKJDPUXBNMH-QDYVESOYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O17/c1-40-13-3-2-9(4-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one 640.16 102574483 BXGC0018124 n.a C12H14O7 LMFBKNNLBAHSRT-MVWJERBFSA-N O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1ccc(cc1)O InChI=1S/C12H14O7/c13-8-3-1-7(2-4-8)10(15)18-5-12(17)6-19-11(16)9(12)14/h1-4,9,11,13-14,16-17H,5-6H2/t9-,11+,12+/m0/s1 [(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate 270.07 71539187 BXGC0018125 n.a C25H26O13 KHQDMHPGCZVWFX-JWVHXILZSA-N COc1cc(cc(c1O)OC)C(=O)O[C@H]1C[C@@](O)(C[C@@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O InChI=1S/C25H26O13/c1-35-16-8-13(9-17(36-2)21(16)29)23(31)38-19-11-25(34,24(32)33)10-18(22(19)30)37-20(28)6-4-12-3-5-14(26)15(27)7-12/h3-9,18-19,22,26-27,29-30,34H,10-11H2,1-2H3,(H,32,33)/b6-4+/t18-,19-,22+,25-/m0/s1 (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid 534.14 46185595 CHEMBL1086768 BXGC0018126 Chironiside C21H30O14 AQIOUKAPNHMCRS-BXETWCTNSA-N C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O14/c1-2-8-18(31-5-9-17(28)30-4-3-21(8,9)29)35-20-16(27)14(25)13(24)11(34-20)7-33-19-15(26)12(23)10(22)6-32-19/h2,5,8,10-16,18-20,22-27,29H,1,3-4,6-7H2/t8-,10+,11+,12-,13+,14-,15+,16+,18-,19-,20-,21+/m0/s1 (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one 506.16 101727261 BXGC0018127 Oxytroflavoside G C34H42O19 JGDLCWFCXJLERP-DMXBUQNHSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(cc1)O InChI=1S/C34H42O19/c1-11-20(37)24(41)27(44)32(48-11)47-10-18-22(39)26(43)31(53-33-28(45)25(42)21(38)12(2)49-33)34(51-18)52-30-23(40)19-16(36)8-15(46-3)9-17(19)50-29(30)13-4-6-14(35)7-5-13/h4-9,11-12,18,20-22,24-28,31-39,41-45H,10H2,1-3H3/t11-,12-,18+,20-, 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 754.23 60200370 CHEMBL2071423 BXGC0018128 n.a C27H44O6 PJYYBCXMCWDUAZ-DYIVFYLFSA-N CC(CC[C@@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23-,24+,25+,26+,27+/m0/s1 464.31 BXGC0018129 (24R)-3beta-Hydroxy-24-hydroperoxytirucallane-8,25-diene-7-one C30H48O4 DYSGKRAFNMJFSM-NWUMKFSHSA-N OO[C@@H](C(=C)C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H48O4/c1-18(2)23(34-33)10-9-19(3)20-11-16-30(8)26-21(12-15-29(20,30)7)28(6)14-13-25(32)27(4,5)24(28)17-22(26)31/h19-20,23-25,32-33H,1,9-17H2,2-8H3/t19-,20-,23+,24-,25-,28+,29-,30+/m0/s1 (3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 472.36 44482326 CHEMBL1081701 BXGC0018130 2''o-Acetylpolygalcin D C59H94O28 PVYHFAATIMELDB-HSQBTZBYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)( InChI=1S/C59H94O28/c1-24-41(83-47-39(72)42(30(66)20-77-47)84-51-45(74)58(76,22-62)23-79-51)43(81-25(2)63)40(73)49(80-24)85-44-35(68)29(65)19-78-50(44)87-52(75)59-14-13-53(3,4)15-27(59)26-9-10-33-54(5)16-28(64)46(86-48-38(71)37(70)36(69)31(18-60)82-48)55(6 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5 1250.59 53321792 CHEMBL1641864 BXGC0018131 Polydatin C20H22O8 HSTZMXCBWJGKHG-OUUBHVDSSA-N OC[C@H]1O[C@@H](Oc2cc(C=Cc3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 390.13 73642 BXGC0018132 n.a C29H48O7 IRHVLQMEQPABHG-QNQKMYPGSA-N O[C@@H]1O[C@@H](C[C@@H](C1)C(C)C)[C@H]([C@H]1CC(=O)[C@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]([C@@H]2O)O)O)C InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15-,16-,17+,18+,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1 508.34 BXGC0018133 2',4'-dihydroxy-3'-methoxychalcone C16H14O4 RMVZCGQXCSTLFG-VQHVLOKHSA-N COc1c(O)ccc(c1O)C(=O)/C=C/c1ccccc1 InChI=1S/C16H14O4/c1-20-16-14(18)10-8-12(15(16)19)13(17)9-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b9-7+ (E)-1-(2,4-dihydroxy-3-methoxyphenyl)-3-phenylprop-2-en-1-one 270.09 9993268 CHEMBL404034 BXGC0018134 n.a C15H26O2 BWXJQHJHGMZLBT-AMVBZWJASA-N O[C@H]1CC([C@@H]2[C@]31CC[C@H]([C@](C3)(C)CC2)O)(C)C InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14-,15+/m1/s1 238.19 BXGC0018135 Pyrrolizidine-3-one-5-ol, ethyl ether C9H15NO2 IOWSSSGWOKPYAA-UHFFFAOYSA-N CCOC1CCC2N1C(=O)CC2 InChI=1S/C9H15NO2/c1-2-12-9-6-4-7-3-5-8(11)10(7)9/h7,9H,2-6H2,1H3 5-ethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one 169.11 544423 BXGC0018136 shionone C30H50O HXPXUNQUXCHJLL-LZQQOHPBSA-N CC(=CCC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@@]1([C@@H]2CC[C@]2([C@H]1CCC(=O)[C@@H]2C)C)C)C)C InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one 426.39 12315507 BXGC0018137 n.a C37H58O10 LCIQFCBYTOZSAR-WQHLBGDNSA-N CC(=O)O[C@@H](C(O)(C)C)[C@H]1C[C@@H](C)[C@H]2[C@@H](O1)C(=O)[C@@]1([C@]2(C)CC[C@@]23[C@H]1CC[C@@H]1[C@]3(C2)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C37H58O10/c1-18-15-21(30(33(5,6)43)45-19(2)38)46-28-25(18)34(7)13-14-37-17-36(37)12-11-24(47-31-27(41)26(40)20(39)16-44-31)32(3,4)22(36)9-10-23(37)35(34,8)29(28)42/h18,20-28,30-31,39-41,43H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28-,30 662.4 11585548 BXGC0018138 n.a C39H32O26 UBSYTMSTJWZOLZ-VNJXWVEESA-N OC[C@]1(O)O[C@H]([C@@H]([C@@H]1O)O)[C@H]1[C@H]2OC(=O)c3c1c(O)c(O)c(c3c1c(C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(c(c3c3c(C(=O)OC[C@H]2O)cc(c(c3O)O)O)O)O)cc(c(c1O)O)O)O InChI=1S/C39H32O26/c40-5-39(60)34(55)29(54)31(65-39)19-17-18-16(26(51)28(53)27(17)52)15-8(3-11(43)22(47)25(15)50)37(58)64-33(32(19)63-38(18)59)30-12(44)4-61-35(56)6-1-9(41)20(45)23(48)13(6)14-7(36(57)62-30)2-10(42)21(46)24(14)49/h1-3,12,19,29-34,40-55,60H 916.12 BXGC0018139 n.a C18H26O8 QCMNJCXZZRZEAT-ZIQSQREPSA-N CCC(=O)O[C@H]1C[C@@](C)(O)[C@@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@]([C@H]([C@H]3O2)O)(C)O InChI=1S/C18H26O8/c1-5-9(19)24-8-6-16(3,22)18-12(11-10(8)7(2)15(21)25-11)17(4,23)13(20)14(18)26-18/h7-8,10-14,20,22-23H,5-6H2,1-4H3/t7-,8-,10+,11-,12-,13-,14+,16+,17-,18-/m0/s1 370.16 BXGC0018140 rel-(+)-(7'S,8S,8'S)-4,4'-dihydroxy-3',5,5'-trimethoxy-2,7'-cyclolignan C21H26O5 QHLOLFAIJRCECK-PVUDRZGPSA-N COc1cc2C[C@H](C)[C@@H]([C@H](c2cc1O)c1cc(OC)c(c(c1)OC)O)C InChI=1S/C21H26O5/c1-11-6-13-7-17(24-3)16(22)10-15(13)20(12(11)2)14-8-18(25-4)21(23)19(9-14)26-5/h7-12,20,22-23H,6H2,1-5H3/t11-,12-,20-/m0/s1 (6S,7S,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol 358.18 53344598 CHEMBL1812786 BXGC0018141 pilosanol N C26H26O10 KPQVHJOZMIEZCA-NBGIEHNGSA-N COc1c(C)c(O)c(c(c1C(=O)C)O)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O InChI=1S/C26H26O10/c1-10-22(33)15(23(34)21(11(2)27)24(10)35-3)7-13-17(29)9-18(30)14-8-20(32)25(36-26(13)14)12-4-5-16(28)19(31)6-12/h4-6,9,20,25,28-34H,7-8H2,1-3H3/t20-,25+/m0/s1 1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]ethanone 498.15 57333960 CHEMBL1949985 BXGC0018142 astragaloside A C41H68O14 QMNWISYXSJWHRY-YLNUDOOFSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25- 784.46 13943297 CHEMBL3121562 BXGC0018143 (E)-Thujopsene C15H24 WXQGPFZDVCRBME-CFVMTHIKSA-N CC1=CC[C@@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14+,15-/m0/s1 (1aS,4aR,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene 204.19 91749973 BXGC0018144 Chebulinic Acid C41H32O27 YGVHOSGNOYKRIH-JHSYUSIXSA-N OC(=O)C[C@H]1C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31 956.11 452240 50377925 CHEMBL501154 BXGC0018145 sarcovagine C C30H50N2O3 PYRZUULULPXFOM-UWNKLFCYSA-N C/C=C(/C(=N[C@H]1CC[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C30H50N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,19,21-27H,10-17H2,1-8H3,(H,31,34)/b18-9+/t19-,21-,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1 [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 486.38 11225523 BXGC0018146 RESIBUFAGIN C24H30O5 LFLJTMIVTFTLOA-UIZOPSFESA-N O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3CC2c1ccc(=O)oc1)C)O InChI=1S/C24H30O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12-13,15-20,26H,3-4,6-11H2,1H3/t15-,16+,17+,18-,19?,20-,22-,23-,24-/m1/s1 398.21 11969466 BXGC0018147 10-epi-Atractyloside A C21H36O10 QNBLVYVBWDIWDM-DADJLYTMSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]([C@@H]3[C@@H](C2)[C@](C)(O)C(=O)C3)(O)CO)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21-/m1/s1 (3S,3aR,5R,8S,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one 448.23 11015789 BXGC0018148 Mulberrofuran W C29H34O4 YUFBSQFJPYHMTK-QUYCRGELSA-N C/C(=C/Cc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)/CC/C=C(\CCC=C(C)C)/C InChI=1S/C29H34O4/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-14-25-26(16-24(31)17-27(25)32)29-15-22-12-13-23(30)18-28(22)33-29/h7,9,11-13,15-18,30-32H,5-6,8,10,14H2,1-4H3/b20-9-,21-11- 5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol 446.25 45273151 50303004 CHEMBL562810 BXGC0018149 Arbutin C12H16O7 BJRNKVDFDLYUGJ-RMPHRYRLSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol 272.09 440936 DB11217 50219502 CHEMBL232202 BXGC0018150 Hydroxy-Gamma-Sanshool C18H27NO2 CRPPMKFSMRODIQ-JDXPBYPHSA-N C/C=C/C=C/C=C\CC/C=C/C=C/C(=NCC(O)(C)C)O InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+ (2E,4E,8Z,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide 289.2 14135317 CHEMBL3086846 BXGC0018151 S-sulcatol C8H16O OHEFFKYYKJVVOX-QMMMGPOBSA-N C[C@@H](CCC=C(C)C)O InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3/t8-/m0/s1 (2S)-6-methylhept-5-en-2-ol 128.12 6971127 BXGC0018152 Sulfuric acid (2R)-1,1-[naphthalene-1,8-diylbis(oxy)]-2alpha,4beta-dihydroxytetralin-5-yl ester C20H16O8S CQSQPVBCEOJOFH-CXAGYDPISA-N O[C@@H]1C[C@@H](O)c2c(C31Oc1cccc4c1c(O3)ccc4)cccc2OS(=O)(=O)O InChI=1S/C20H16O8S/c21-13-10-17(22)20(12-6-3-9-16(19(12)13)28-29(23,24)25)26-14-7-1-4-11-5-2-8-15(27-20)18(11)14/h1-9,13,17,21-22H,10H2,(H,23,24,25)/t13-,17-/m1/s1 416.06 51354125 BXGC0018153 3-Alpha-Hydroxy-7,24-Diene-Tirucallic Acid C30H48O3 CGPBVNAIDFBRJG-HVGLGGOPSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)O)C InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,25+,28+,29-,30+/m0/s1 (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid 456.36 158143 50019159 CHEMBL3289099 BXGC0018154 n.a C42H64O16 SLWCVFLNZDOMEZ-WFCUWKETSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)O)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trih 824.42 14891570 BXGC0018155 n.a C20H24O5 KEOQXENEHBJOJF-ABYWQDKMSA-N O=C1O[C@H]2[C@@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)CC1=C2C(C)(C)CC[C@@H]1C InChI=1S/C20H24O5/c1-10-5-6-20(3,4)16-12(10)8-13-14(19(22)25-17(13)16)9-23-15-7-11(2)18(21)24-15/h7,9-10,13,15,17H,5-6,8H2,1-4H3/b14-9+/t10-,13+,15+,17-/m0/s1 344.16 BXGC0018156 n.a C24H32O7S XYKZCBBJCYCJNG-CWMZOUAVSA-M O=c1ccc(co1)[C@H]1C[C@@H]2[C@]3([C@]1(C)CC[C@H]1[C@H]3CC[C@H]3[C@]1(C)CC[C@@H](C3)OS(=O)(=O)[O-])O2 InChI=1S/C24H32O7S/c1-22-9-7-16(31-32(26,27)28)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)30-20)14-3-6-21(25)29-13-14/h3,6,13,15-20H,4-5,7-12H2,1-2H3,(H,26,27,28)/p-1/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1 463.18 BXGC0018157 Huperzinine C17H22N2O GDGWMBXSNPMXBY-SHSDOYLRSA-N C=C[C@@H]1C2C=C(C[C@@]1(N(C)C)c1c(C2)nc(cc1)O)C InChI=1S/C17H22N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,20)/t12?,13-,17+/m1/s1 270.17 10038793 BXGC0018158 Docosanal C22H44O ULCXRAFXRZTNRO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h22H,2-21H2,1H3 docosanal 324.34 3017068 BXGC0018159 n.a C60H102O27 VNUGYONVKHBAOG-YASWYFQMSA-N OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C InChI=1S/C60H102O27/c1-24(2)11-10-15-60(9,87-54-49(77)44(72)39(67)30(83-54)22-79-52-47(75)42(70)37(65)28(20-61)81-52)26-12-17-59(8)35(26)27(63)19-33-57(6)16-14-34(56(4,5)32(57)13-18-58(33,59)7)85-55-50(86-53-48(76)43(71)38(66)29(21-62)82-53)45(73)40(68)31 1254.66 BXGC0018160 Lupinifolin C25H26O5 PDTJZCUQXSFLDW-FQEVSTJZSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1ccc(cc1)O)C InChI=1S/C25H26O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-12,20,26,28H,10,13H2,1-4H3/t20-/m0/s1 (8S)-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 406.18 10250777 CHEMBL559980 BXGC0018161 n.a C32H52O2 PQNTWKDHNSWVPU-HEPZUBKKSA-N CC(=CCC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C)C)C InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24+,25+,26+,27-,29+,30-,31+,32-/m0/s1 468.4 BXGC0018162 n.a C20H24O6 IYTCEJNETYVSPC-TYWAAFNRSA-N OO[C@H](C(=C)C)CC/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/CO InChI=1S/C20H24O6/c1-13(2)16(26-23)8-7-15(12-21)9-10-24-18-11-19(22)25-17-6-4-5-14(3)20(17)18/h4-6,9,11,16,21,23H,1,7-8,10,12H2,2-3H3/b15-9-/t16-/m0/s1 360.16 BXGC0018163 manniflavanone C30H22O13 UKRJEVDCOVVSAB-BENTYHEHSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H](C2=O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 590.11 198549 BXGC0018164 n.a C85H142O39 XFZKHSZPVLBKOD-DROOZSJHSA-N OC[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@H]2CC(C[C@H]1C(=O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[ InChI=1S/C85H142O39/c1-37-52(92)57(97)63(103)74(115-37)110-28-18-14-10-11-15-19-40(87)20-16-12-13-17-21-48(118-75-61(101)54(94)46(90)33-112-75)72(108)120-68-39(3)117-79(69(66(68)106)122-77-65(105)59(99)67(38(2)116-77)121-76-62(102)55(95)47(91)34-113-76)12 1786.91 BXGC0018165 Cyclopentanes C5H10 RGSFGYAAUTVSQA-UHFFFAOYSA-N C1CCCC1 InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 cyclopentane 70.08 9253 CHEMBL1370850 BXGC0018166 Mudanpinoic acid A C30H46O3 ZVTPITMTNGHPJR-ZJKBQLIWSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H]2C[C@@]32C1=CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H46O3/c1-25(2)13-14-29(24(32)33)12-8-20-28(6)10-7-19-26(3,4)23(31)9-11-27(19,5)21(28)15-18-16-30(18,20)22(29)17-25/h8,18-19,21-23,31H,7,9-17H2,1-6H3,(H,32,33)/t18-,19+,21-,22-,23+,27+,28+,29-,30-/m1/s1 454.34 21604163 BXGC0018167 Maplexin E C27H24O17 BPVTXEMSGYROPO-PLXZFBFJSA-N O[C@@H]1[C@H](CO[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O17/c28-12-1-9(2-13(29)20(12)34)25(38)42-8-19-24(44-27(40)11-5-16(32)22(36)17(33)6-11)23(37)18(7-41-19)43-26(39)10-3-14(30)21(35)15(31)4-10/h1-6,18-19,23-24,28-37H,7-8H2/t18-,19+,23+,24+/m0/s1 [(2R,3S,4R,5S)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 620.1 56835121 CHEMBL1933686 BXGC0018168 (1S,2R,5R,6S,7S,8S,10R)-6-Hydroxy-2-Methoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide C16H22O5 FAIKGOKPMORPNZ-HFOVEJHBSA-N CO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H]([C@@H]2O)C(=C)C(=O)O1)C InChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3/t7-,9+,10-,12-,13-,14+,16-/m1/s1 (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione 294.15 54671716 CHEMBL1911131 BXGC0018169 Sarcovaging D C28H44N2O2 VWQAUBJBEMSAFZ-RKADASEPSA-N C/C=C(/C(=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(N(C)C)C)C)C)O)\C InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,14,18-23H,9-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18?,19-,20+,21-,22-,23-,27+,28+/m0/s1 (E)-N-[(5R,8S,9S,10R,13S,14S,17S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 440.34 10365989 BXGC0018170 ganhuangenin C17H14O8 CPFJPTACQDZPLS-UHFFFAOYSA-N COc1c(O)ccc(c1c1cc(=O)c2c(o1)c(OC)c(cc2O)O)O InChI=1S/C17H14O8/c1-23-15-8(19)4-3-7(18)14(15)12-6-10(21)13-9(20)5-11(22)16(24-2)17(13)25-12/h3-6,18-20,22H,1-2H3 2-(3,6-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one 346.07 5271991 CHEMBL465771 BXGC0018171 n.a C20H32O5 GNYVOEXXKNWJAI-CETRPMQOSA-N OC[C@H](C(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)O)O)O InChI=1S/C20H32O5/c1-12-6-8-16-19(3,10-9-17(23)20(16,4)18(24)25)14(12)7-5-13(2)15(22)11-21/h14-17,21-23H,1-2,5-11H2,3-4H3,(H,24,25)/t14-,15+,16+,17+,19+,20+/m0/s1 352.22 BXGC0018172 (+)-Chicanine C20H22O5 JPDORDSJPIKURD-JJWOIWCPSA-N COc1cc(ccc1O)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19+,20+/m1/s1 4-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 342.15 53360432 CHEMBL3290511 BXGC0018173 Costatolide C22H26O5 NIDRYBLTWYFCFV-PZROIBLQSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@H]([C@@H](O1)C)C InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m0/s1 370.18 461128 CHEMBL7187 BXGC0018174 Dryocrassol C30H52O JUVRJUWZCPMWHK-REQPWYKOSA-N OC[C@H]([C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C InChI=1S/C30H52O/c1-20(19-31)21-11-16-27(4)22(21)12-17-29(6)24(27)9-10-25-28(5)15-8-14-26(2,3)23(28)13-18-30(25,29)7/h20-25,31H,8-19H2,1-7H3/t20-,21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1 (2S)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol 428.4 11453141 BXGC0018175 Boc-D-tyrosine C14H19NO5 CNBUSIJNWNXLQQ-LLVKDONJSA-N OC(=O)[C@@H](Cc1ccc(cc1)O)N=C(OC(C)(C)C)O InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1 (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid 281.13 1549481 50043811 CHEMBL302367 BXGC0018176 6Beta-Hydroxygenipin C11H14O6 QMBSLGFBNUKGRJ-SDNRWEOFSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](O)C=C2CO)O InChI=1S/C11H14O6/c1-16-10(14)6-4-17-11(15)8-5(3-12)2-7(13)9(6)8/h2,4,7-9,11-13,15H,3H2,1H3/t7-,8-,9+,11-/m1/s1 methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 242.08 71577496 CHEMBL2316923 BXGC0018177 2,4,7-trihydroxy-9,10-dihydrophenanthrene C14H12O3 FZQKVXUXKVNUBG-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1c2c(O)cc(c1)O InChI=1S/C14H12O3/c15-10-3-4-12-8(5-10)1-2-9-6-11(16)7-13(17)14(9)12/h3-7,15-17H,1-2H2 9,10-dihydrophenanthrene-2,4,7-triol 228.08 21678577 BXGC0018178 Isoengeletin C21H22O10 VQUPQWGKORWZII-RPJYBVRZSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20+,21-/m0/s1 (2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 434.12 101937309 BXGC0018179 delta-Carotene C40H56 WGIYGODPCLMGQH-JODVHQMASA-N C/C(=C\C=C\C=C(/C=C/C=C(\C=C\C1C(=CCCC1(C)C)C)/C)\C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20-,35-24+,36-25+,37-27- 6-[(1E,3Z,5E,7Z,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene 536.44 9807220 BXGC0018180 tenuifolin C36H56O12 DBJLNNAUDGIUAE-YGIRLYIESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,2 (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 680.38 21588226 BXGC0018181 Vasicinol C11H12N2O2 WEFMOGRHGUPGMA-SNVBAGLBSA-N Oc1ccc2c(c1)CN1C(=N2)[C@@H](CC1)O InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m1/s1 (3R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol 204.09 6452262 BXGC0018182 2-Methylbenzyl radical C8H9 DTBHRRDGLARWLZ-UHFFFAOYSA-N C=C1[CH]C=CC=C1C InChI=1S/C8H9/c1-7-5-3-4-6-8(7)2/h3-6H,1H2,2H3 1,2-dimethylbenzene 106.08 137549 BXGC0018183 n.a C16H14O4 QWEVHFZAGOSIKY-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1cc(C=O)cc(c1O)O InChI=1S/C16H14O4/c1-2-3-11-4-6-13(7-5-11)20-15-9-12(10-17)8-14(18)16(15)19/h2,4-10,18-19H,1,3H2 3,4-dihydroxy-5-(4-prop-2-enylphenoxy)benzaldehyde 270.09 23259953 BXGC0018184 n.a C30H50O3 BDEXCZWSCNDJPX-SRFRYMCVSA-N OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C[C@@H](C=C(C)C)O InChI=1S/C30H50O3/c1-19(2)15-21(32)16-20(17-31)22-9-11-28(6)24-8-7-23-26(3,4)25(33)10-12-29(23)18-30(24,29)14-13-27(22,28)5/h15,20-25,31-33H,7-14,16-18H2,1-6H3/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30-/m0/s1 458.38 BXGC0018185 Dilatanolide B C15H20O2 MCWIBQXSOJFMTL-AETLKFDBSA-N O=C1O[C@H]2[C@@H](C1=C)CCC1=CCC[C@@H]([C@]21C)C InChI=1S/C15H20O2/c1-9-5-4-6-11-7-8-12-10(2)14(16)17-13(12)15(9,11)3/h6,9,12-13H,2,4-5,7-8H2,1,3H3/t9-,12+,13-,15-/m0/s1 (3aR,9S,9aS,9bS)-9,9a-dimethyl-3-methylidene-4,5,7,8,9,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 232.15 10036919 BXGC0018186 LEUROSINE C46H56N4O9 OHDAOWKAOQAEGR-CZUAIMPLSA-N COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CC(N2[C@H]3[C@@]([C@H]([C@]1(O)C(=O)OC)OC(=O)C)(CC)C=CC2)[C@]1(C[C@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@]1([C@@H]2O1)CC)C(=O)OC InChI=1S/C46H56N4O9/c1-8-42-18-12-19-50-34(23-44(37(42)50)31-16-15-28(55-5)21-33(31)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)22-27-24-49(25-43(9-2)36(27)59-43)20-17-30-29-13-10-11-14-32(29)47-35(30)45/h10-16,18,21,27,34,36-39,47,54H,8-9, 808.4 6325522 BXGC0018187 n.a C67H108O32 JLFCLOAUAWYYDP-QFONGDMWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C InChI=1S/C67H108O32/c1-26-38(72)42(76)47(81)56(90-26)97-53-34(25-87-27(2)70)94-55(51(85)46(53)80)89-24-33-41(75)45(79)50(84)59(93-33)99-61(86)67-18-16-62(3,4)20-29(67)28-10-11-36-64(7)14-13-37(63(5,6)35(64)12-15-66(36,9)65(28,8)17-19-67)95-60-54(98-58-49( 1424.68 BXGC0018188 Ligularidine C21H29NO7 ZOIAVVNLMDKOIV-BPYQQJMWSA-N C/C=C/1\C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7-/t13-,17-,21+/m1/s1 [(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate 407.19 6440207 BXGC0018189 methyl 4,5-dibromo-1H-pyrrole-2-carboxylate C6H5Br2NO2 ISQWCRSAYRXYRS-UHFFFAOYSA-N COC(=O)c1[nH]c(c(c1)Br)Br InChI=1S/C6H5Br2NO2/c1-11-6(10)4-2-3(7)5(8)9-4/h2,9H,1H3 methyl 4,5-dibromo-1H-pyrrole-2-carboxylate 280.87 324097 CHEMBL391386 BXGC0018190 5-Methoxyfuraldehyde C6H6O3 RJGBSYZFOCAGQY-UHFFFAOYSA-N COc1ccc(o1)C=O InChI=1S/C6H6O3/c1-8-6-3-2-5(4-7)9-6/h2-4H,1H3 5-methoxyfuran-2-carbaldehyde 126.03 6208 BXGC0018191 Chlorogensaure C16H18O9 CWVRJTMFETXNAD-KJOPMHRFSA-N O=C(O[C@H]1C[C@](O)(C[C@@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m0/s1 (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 12310830 CHEMBL366760 BXGC0018192 vescalagin C41H26O26 UDYKDZHZAKSYCO-LSSWMSPRSA-N O=C1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC2C2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)OC2[C@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 934.07 3002104 CHEMBL288273 BXGC0018193 (20R)-30-Norlupane-3Alpha,20-Diol C29H50O2 QZOQRCLOUAWPGS-QFFCLUIXSA-N C[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C)O InChI=1S/C29H50O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-24,30-31H,8-17H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,26-,27+,28-,29-/m1/s1 (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-[(1R)-1-hydroxyethyl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 430.38 76310266 CHEMBL3109387 BXGC0018194 n.a C19H17NO4 PMLLAVDHHRGJSW-UHFFFAOYSA-N COc1c(O)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3 InChI=1S/C19H17NO4/c1-20-6-5-10-7-15-19(24-9-23-15)17-11-3-4-14(21)18(22-2)12(11)8-13(20)16(10)17/h3-4,7-8,21H,5-6,9H2,1-2H3 323.12 BXGC0018195 n.a C25H34O10 YPTMXINWVADWFE-PMEUIPBUSA-N OC[C@@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-18(9-4-15-5-10-19(29)20(30)11-15)12-17(28)8-3-14-1-6-16(27)7-2-14/h1-2,5-7,10-11,17-18,21-33H,3-4,8-9,12-13H2/t17-,18-,21+,22-,23+,24+,25-/m1/s1 494.22 BXGC0018196 5-hydroxymethyl-9-methoxycanthin-6-one C16H12N2O3 FFZOAPJPYGCIJP-UHFFFAOYSA-N COc1ccc2c(c1)n1c(=O)c(CO)cc3c1c2ccn3 InChI=1S/C16H12N2O3/c1-21-10-2-3-11-12-4-5-17-13-6-9(8-19)16(20)18(15(12)13)14(11)7-10/h2-7,19H,8H2,1H3 280.08 11300467 BXGC0018197 aromadendrin C15H12O6 PADQINQHPQKXNL-CABCVRRESA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m1/s1 (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 288.06 9838882 CHEMBL1933859 BXGC0018198 DIGALACTOSYL DIACYL GLYCEROL (DGDG) C45H84O15 YVLOWIIIBDVWOW-GOHHXVKMSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H84O15/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-36(47)55-30-33(58-37(48)28-26-24-22-20-17-14-12-10-8-6-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h33-35,38-46,49-54H,3-32H2,1-2H3/t33-,34-,35-,38+,39+,40+, 864.58 129316160 BXGC0018199 n.a C15H20Br2O2 ZZAINMHCOZIURO-ZQOIOIDESA-N C#C/C=C\C[C@@H]1O[C@@H]2C[C@H]1O[C@H](C[C@H]2Br)[C@H](CC)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-9-14(18-12)11(17)8-13(19-15)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11+,12-,13+,14+,15+/m0/s1 389.98 BXGC0018200 n.a C35H60O6 NPJICTMALKLTFW-MSNYQJDCSA-N CC[C@@H](C(C)C)CC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26?,27+,28+,29-,30-,31+,32-,33?,34+,35-/m1/s1 (3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 576.44 BXGC0018201 Beta-Amyrone C30H48O LIIFBMGUDSHTOU-CFYIDONUSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28-,29+,30+/m0/s1 (4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 424.37 12306160 50242248 CHEMBL461060 BXGC0018202 16alpha-acetoxyasclepin C33H44O12 WDMVIHZXOHPIHJ-MCQWJBQLSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)O[C@@H](C[C@@H]4OC(=O)C)C InChI=1S/C33H44O12/c1-16-9-26(43-18(3)36)33(39)29(41-16)44-23-11-20-5-6-22-21(31(20,15-34)12-24(23)45-33)7-8-30(4)28(19-10-27(37)40-14-19)25(42-17(2)35)13-32(22,30)38/h10,15-16,20-26,28-29,38-39H,5-9,11-14H2,1-4H3/t16-,20+,21+,22-,23-,24-,25-,26+,28+,29+, 632.28 10054800 CHEMBL454779 BXGC0018203 zedoarondiol C15H24O3 TXIKNNOOLCGADE-PAPYEOQZSA-N CC(=C1C[C@H]2[C@H]([C@](CC1=O)(C)O)CC[C@]2(C)O)C InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14+,15-/m1/s1 (3S,3aS,8R,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one 252.17 14632998 CHEMBL2332427 BXGC0018204 n.a C25H28O9 HHRIEKBNNZXBCO-IMMAGOLZSA-N C/C=C(\C(=O)OCc1cc(=O)c2c(o1)cc1c(c2O)C[C@@H](C(O1)(C)C)OC(=O)[C@@]1(C)O[C@H]1C)/C InChI=1S/C25H28O9/c1-7-12(2)22(28)30-11-14-8-16(26)20-18(31-14)10-17-15(21(20)27)9-19(24(4,5)34-17)32-23(29)25(6)13(3)33-25/h7-8,10,13,19,27H,9,11H2,1-6H3/b12-7-/t13-,19-,25-/m0/s1 472.17 BXGC0018205 5,3',5'-Trihydroxy-3,6,7,8,4'-pentamethoxyflavone C20H20O10 LNCBEMLMMVNPOD-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC InChI=1S/C20H20O10/c1-25-15-9(21)6-8(7-10(15)22)14-17(26-2)12(23)11-13(24)18(27-3)20(29-5)19(28-4)16(11)30-14/h6-7,21-22,24H,1-5H3 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,6,7,8-tetramethoxychromen-4-one 420.11 44260074 BXGC0018206 furanodienone C15H18O2 XVOHELPNOXGRBQ-LXQMTTSMSA-N C/C/1=C/C(=O)c2c(C/C(=C\CC1)/C)occ2C InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6- (5Z,9Z)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one 230.13 6442374 CHEMBL509404 BXGC0018207 COLUBRINE, BETA C22H24N2O3 ZTHVHELPCLGXHF-UHFFFAOYSA-N COc1ccc2c(c1)C13CCN4C1CC1C5C3N2C(=O)CC5OCC=C1C4 InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3 10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 364.18 10512 BXGC0018208 ACMC-20lyml C12H10O4 WFHGECVQFSCFBB-UHFFFAOYSA-N Oc1cc2oc(C)cc(=O)c2c(c1)C(=O)C InChI=1S/C12H10O4/c1-6-3-10(15)12-9(7(2)13)4-8(14)5-11(12)16-6/h3-5,14H,1-2H3 5-acetyl-7-hydroxy-2-methylchromen-4-one 218.06 5315891 BXGC0018209 3,4-Dehydrolycopen-16-al C40H52O FPLASDSFNINBIY-QETLVAEPSA-N O=C/C(=C/C=C\C(=C\C=C\C(=C/C=C\C(=C\C=C\C=C(\C=C/C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)\C)\C)\C)/C InChI=1S/C40H52O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-20,22-32H,12,21H2,1-9H3/b11-10+,22-13-,23-14-,27-15+,28-16+,30-17-,34-19+,35-20+,36-24+,37-25-,38-26-,39-29+,40-3 (2E,4Z,6E,8E,10Z,12Z,14E,16E,18E,20Z,22Z,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaenal 548.4 5316458 BXGC0018210 (S)-Campneoside II C29H36O16 XDAXWJHQKZRSEY-WLMOFNDASA-N OC[C@H]1O[C@@H](OC[C@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 [(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 102000759 BXGC0018211 n.a C53H90O7 LGOFPEZSCRRDEE-LPFYMPNOSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CC[C@]3([C@@H]4CC[C@H]3[C@@H](CC[C@@H](C(C)C)CC)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h13-14,16-17,27,37-39,41-46,48-51,55-57H,8-12,15,1 838.67 BXGC0018212 n.a C22H18O7 IZLDEMGPMNPSSR-OAHLLOKOSA-N COc1cc(=O)oc(c1)c1c(O)cc2c(c1C)[C@H](CC(=O)O2)c1ccc(cc1)O InChI=1S/C22H18O7/c1-11-21-15(12-3-5-13(23)6-4-12)9-20(26)29-18(21)10-16(24)22(11)17-7-14(27-2)8-19(25)28-17/h3-8,10,15,23-24H,9H2,1-2H3/t15-/m1/s1 (4R)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydrochromen-2-one 394.11 44407909 CHEMBL381403 BXGC0018213 (-)-beta-Phellandrene C10H16 LFJQCDVYDGGFCH-SNVBAGLBSA-N CC([C@H]1CCC(=C)C=C1)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1 (6R)-3-methylidene-6-propan-2-ylcyclohexene 136.13 443161 BXGC0018214 khrinone C C17H14O7 HIOWCXKLRMGGLF-UHFFFAOYSA-N COc1ccc(c(c1O)OC)c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C17H14O7/c1-22-12-4-3-9(17(23-2)16(12)21)10-7-24-13-6-8(18)5-11(19)14(13)15(10)20/h3-7,18-19,21H,1-2H3 5,7-dihydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)chromen-4-one 330.07 44613668 CHEMBL1079791 BXGC0018215 n.a C18H14O6 QUSSOFRDLAUPPV-UHFFFAOYSA-N COc1c(OC)ccc2c1ccc1c2c2OCOc2cc1C(=O)O InChI=1S/C18H14O6/c1-21-13-6-5-9-11(16(13)22-2)4-3-10-12(18(19)20)7-14-17(15(9)10)24-8-23-14/h3-7H,8H2,1-2H3,(H,19,20) 8,9-dimethoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 326.08 71665844 BXGC0018216 Wikstroelide E C30H44O8 YTMZOVBDBJZQRD-RSRQXKISSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@@]45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H]([C@@H]1[C@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C InChI=1S/C30H44O8/c1-15(2)26-13-17(4)30-20-23(26)36-28(37-26,38-30)12-10-8-6-7-9-11-16(3)19-18(5)22(32)29(34,21(19)30)25(33)27(14-31)24(20)35-27/h16-21,23-25,31,33-34H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21-,23-,24+,25-,26-,27+,28-,29-,30-/m1/s1 532.3 73347308 CHEMBL2376812 BXGC0018217 Munjistin C15H8O6 PLDISGVCDWLKQC-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O InChI=1S/C15H8O6/c16-9-5-8-10(14(19)11(9)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21) 1,3-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid 284.03 160476 BXGC0018218 n.a C34H26O23 XPOXLICDNPVKBQ-OZCSZAJDSA-N O[C@H]1[C@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c3c1[C@@H]1C(=CC(=O)[C@](O3)(C1(O)O)O)C(=O)OC2)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)55-27-24(44)32(56-29(46)9-3-14(37)22(42)15(38)4-9)53-17-7-52-30(47)11-6-18(40)34(51)33(49,50)20(11)19-10(31(48)54-25(17)27)5-16(39)23(43)26(19)57-34/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2/t17-,20 802.09 BXGC0018219 FIRYVNFRBPOEGB-LBPRGKRZSA-N C12H18O FIRYVNFRBPOEGB-LBPRGKRZSA-N O=C1CC[C@]2(C(=C1)CCCCC2)C InChI=1S/C12H18O/c1-12-7-4-2-3-5-10(12)9-11(13)6-8-12/h9H,2-8H2,1H3/t12-/m0/s1 (4aS)-4a-methyl-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulen-2-one 178.14 10678901 BXGC0018220 n.a C15H18O4 MGKHUJTUWRBTHG-SECBINFHSA-N O=C1O[C@H](C)c2c(C1)c(CC=C(C)C)c(cc2O)O InChI=1S/C15H18O4/c1-8(2)4-5-10-11-6-14(18)19-9(3)15(11)13(17)7-12(10)16/h4,7,9,16-17H,5-6H2,1-3H3/t9-/m1/s1 262.12 BXGC0018221 n.a C34H48N4O9 PVKAWZDUYIGYKU-JKKHJOATSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C)O InChI=1S/C34H48N4O9/c1-32-13-11-20(46-26(41)10-8-24(39)38-23(30(43)44)4-3-15-37-31(35)36)16-19(32)6-7-22-21(32)12-14-33(2)27(18-5-9-25(40)45-17-18)28(42)29-34(22,33)47-29/h5,9,17,19-23,27-29,42H,3-4,6-8,10-16H2,1-2H3,(H,38,39)(H,43,44)(H4,35,36,37)/t19-,2 656.34 BXGC0018222 icariside I C27H30O11 IYCPMVXIUPYNHI-UHFFFAOYSA-N OCC1OC(Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O)c2ccc(cc2)OC)C(C(C1O)O)O InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3 3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 530.18 14187155 BXGC0018223 4-Demethyl-Podophyllotoxin-7'-O-Beta-D-Glucopyranoside C27H30O13 FOVRGQUEGRCWPD-CZIVDZDDSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25-,27-/m0/s1 (5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 562.17 170385 CHEMBL1778162 BXGC0018224 formosanin C C51H82O20 OZIHYFWYFUSXIS-KORJSKJVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3(C4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O[C@@H]1O[C@@H](C)C([C@H]([C@H]1O)O) InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h 1014.54 73597 BXGC0018225 1-Hydroxy-2-Methyl-Anthraquinone C15H10O3 CZODYZFOLUNSFR-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1ccc(c2O)C InChI=1S/C15H10O3/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3 1-hydroxy-2-methylanthracene-9,10-dione 238.06 160817 50005901 CHEMBL42302 BXGC0018226 n.a C29H50O BHKMVTWFPTXYHT-RAKFAECUSA-N OCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@@H]1CC(C)(C)CC2)C)C)C(C)C InChI=1S/C29H50O/c1-20(2)21-11-12-29(8)24(27(21,6)17-18-30)10-9-22-23-19-25(3,4)13-14-26(23,5)15-16-28(22,29)7/h9,20-21,23-24,30H,10-19H2,1-8H3/t21-,23+,24+,26+,27-,28+,29+/m0/s1 414.39 BXGC0018227 n.a C30H50O QPDMFPBPWGQTIR-HXYOMMBWSA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)[C@]1(C)CC[C@H]3[C@@](C1=CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-9-14-27(5)15-10-23-29(7)16-11-21-26(3,4)24(31)13-18-28(21,6)22(29)12-17-30(23,8)25(27)20(19)2/h10,19-22,24-25,31H,9,11-18H2,1-8H3/t19-,20+,21+,22-,24+,25+,27-,28+,29-,30-/m1/s1 426.39 BXGC0018228 Pseudoginsenoside Rt1 C47H74O18 YTPBUIWNJRGZFW-HONMPOSFSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-2 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R 926.49 21633069 BXGC0018229 n.a C88H139NO43 NIOYYWCFXFCIIN-OIOSCFBCSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)O)O)O[C@@H]([C@H]([C@@H]2O)N=C(O)C)O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@]2([C@H]3CC=C3[C@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](COC(=O)/C(=C/CC InChI=1S/C88H139NO43/c1-13-83(9,113)20-14-15-36(2)71(111)115-32-46-66(129-77-68(121-38(4)94)59(105)56(102)45(28-91)123-77)62(108)69(131-74-63(109)64(43(97)31-117-74)127-79-70(110)87(114,34-92)35-120-79)78(125-46)132-80(112)88-24-23-81(5,6)25-40(88)39-16-1 1897.87 BXGC0018230 n.a C31H39NO8 NXQKNJIQGBLGMU-XVYITHGISA-N CC[C@H]1/C=C/[C@H](OC(=O)/C(=C\CC(=Nc2c3O[C@@]4(CC1)CC(=O)[C@H]([C@H](O4)c3cc(c2)O)C)O)/C)[C@H](C=C(C)C)O InChI=1S/C31H39NO8/c1-6-20-8-9-26(24(34)13-17(2)3)38-30(37)18(4)7-10-27(36)32-23-15-21(33)14-22-28-19(5)25(35)16-31(39-28,12-11-20)40-29(22)23/h7-9,13-15,19-20,24,26,28,33-34H,6,10-12,16H2,1-5H3,(H,32,36)/b9-8+,18-7-/t19-,20+,24+,26+,28+,31+/m1/s1 553.27 53235715 BXGC0018231 Polygenin C27H44O4 NCLLSOCDVMFDSK-YHKJMRFISA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 432.32 21123609 BXGC0018232 Polydatin C20H22O8 HSTZMXCBWJGKHG-GHHIHIOFSA-N OCC1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)C([C@H]([C@@H]1O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16?,17-,18+,19?,20-/m1/s1 (2S,4S,5S)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 390.13 71752015 BXGC0018233 8-(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-4',5,7-trihydroxy-3'-methoxyflavone C27H30O15 ZMXRYFUILUMXHH-GWHYTMBFSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3/t14-,17-,20+,21-,22+,23-,25+,26-,27+/m1/s1 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 594.16 101429641 BXGC0018234 (E)-1-iodooct-1-en-3-ol C8H15IO KQDYMAYUKUZGDA-CZEYKFRCSA-N CCCCC[C@@H](/C=C/I)O InChI=1S/C8H15IO/c1-2-3-4-5-8(10)6-7-9/h6-8,10H,2-5H2,1H3/b7-6+/t8-/m0/s1 (E,3S)-1-iodooct-1-en-3-ol 254.02 10988815 BXGC0018235 n.a C26H29NO11S FDTNSLCBUZJFSU-OEHQCTCOSA-N OC[C@H]1O[C@@H](OCC2=CC(=O)C3=C(C2(C)C)SCC(=N3)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C26H29NO11S/c1-26(2)13(8-16(31)20-24(26)39-11-18(32)27-20)10-36-25-23(22(35)21(34)17(9-28)37-25)38-19(33)6-4-12-3-5-14(29)15(30)7-12/h3-8,17,21-23,25,28-30,34-35H,9-11H2,1-2H3,(H,27,32)/b6-4+/t17-,21-,22+,23-,25-/m1/s1 563.15 BXGC0018236 Euphorbia factor L3 C31H38O7 JPYYWXPAHJBKJX-OBGWFSINSA-N CC(=O)OC1C(=C)CCC2C(C2(C)C)/C=C(/C(=O)C2(C1C(OC(=O)c1ccccc1)C(C2)C)OC(=O)C)\C InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+ 522.26 9936579 BXGC0018237 Besigomsin C23H28O7 ZWRRJEICIPUPHZ-SPSFWMDKSA-N COc1cc2C[C@](C)(O)[C@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23+/m1/s1 416.18 10024925 BXGC0018238 madhucoside B C69H112O36 GOCQBMDZEDNKSZ-RAJYQNHOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@@H]([C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O[C@@H]3OC[C@]([C@H]3O)(O)CO)O)O)O)(C InChI=1S/C69H112O36/c1-25-36(78)41(83)44(86)56(95-25)99-47-34(19-71)98-59(51(45(47)87)101-55-43(85)38(80)31(76)20-92-55)100-48-37(79)26(2)96-57(46(48)88)102-49-39(81)32(77)21-93-58(49)105-62(90)68-13-11-63(3,4)15-28(68)27-9-10-35-64(5)16-30(75)54(65(6,22- [(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan 1516.69 70697914 BXGC0018239 Epizonarene C15H24 FIAKMTRUEKZMNO-UHFFFAOYSA-N CC1=CC2=C(CCC(C2CC1)C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3 1,6-dimethyl-4-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalene 204.19 595385 BXGC0018240 Reynosin C15H20O3 FKBUODICGDOIGB-RHHDNQLPSA-N C=C1CC[C@H]([C@]2(C1C1OC(=O)C(=C)C1CC2)C)O InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10?,11-,12?,13?,15+/m1/s1 (5aR,6R)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 248.14 5320943 BXGC0018241 Sibiricaxanthone B C24H26O14 LLMCZIBSELEBMK-WUKARDAISA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OCC([C@H]1O)(O)CO)c1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O InChI=1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24?/m1/s1 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one 538.13 6326015 BXGC0018242 3-butylidene-4-hydroxyphthalide C12H12O3 FCZPMYNMCGYTCA-YFHOEESVSA-N CCC/C=C/1\OC(=O)c2c1c(O)ccc2 InChI=1S/C12H12O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-7,13H,2-3H2,1H3/b10-7- (3Z)-3-butylidene-4-hydroxy-2-benzofuran-1-one 204.08 642373 BXGC0018243 n.a C20H20O11 PPDQWYOCNSWEMD-RDCAMWFPSA-N OC[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C20H20O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28H,6H2/t13-,15+,17-,18-,19-,20+/m0/s1 436.1 BXGC0018244 ethylcyclohexane C8H16 IIEWJVIFRVWJOD-UHFFFAOYSA-N CCC1CCCCC1 InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3 ethylcyclohexane 112.13 15504 CHEMBL1882821 BXGC0018245 Threo-Carolignan E C40H42O13 CXFBVHGWTGTGBR-QYQWMRSMSA-N COc1cc(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O[C@H]([C@H](c1ccc(c(c1)OC)O)O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C40H42O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h7-18,20-23,37,40-43,46H,5-6,19,24H2,1-4H3/b17-10+,18-11+/t37-,40-/m0/s1 3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 730.26 5274622 CHEMBL3589244 BXGC0018246 n.a C18H16O6 DBTYNEYODANUIL-BZSNNMDCSA-N COc1ccc2c(c1)O[C@@H]([C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1)OC InChI=1S/C18H16O6/c1-19-9-3-4-10-12(5-9)24-18(20-2)16-11-6-14-15(22-8-21-14)7-13(11)23-17(10)16/h3-7,16-18H,8H2,1-2H3/t16-,17-,18-/m0/s1 328.09 BXGC0018247 n.a C43H72O12 LDWYLENMYNXSBM-WGLYOUNZSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@]2(C)C(C)(C)[C@H](CC4)O)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C\CC=C(C)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C43H72O12/c1-21(2)12-11-13-22(3)24-14-16-41(8)30(24)25(45)18-27-40(7)17-15-28(46)39(5,6)43(40,10)29(19-42(27,41)9)54-38-36(34(50)32(48)26(20-44)53-38)55-37-35(51)33(49)31(47)23(4)52-37/h12-13,23-38,44-51H,11,14-20H2,1-10H3/b22-13-/t23-,24+,25+,26 780.5 BXGC0018248 (20R)-3Alpha-Hydroxylupan-29-Oic Acid C30H50O3 FEHZXRNYETYZHE-QVZPHOOKSA-N OC(=O)[C@@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C)C InChI=1S/C30H50O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,23-,24-,27-,28+,29-,30-/m1/s1 (2R)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid 458.38 76321225 CHEMBL3109386 BXGC0018249 n.a C27H44O5 GDFVLFBHNREYBP-JWQKEWCQSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)OC[C@H](C[C@@H]2O)C)C)C InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,20+,21-,22-,23-,24-,25+,26-,27-/m0/s1 448.32 BXGC0018250 Dendrobine C16H25NO2 RYAHJFGVOCZDEI-XAESKYSMSA-N CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1C3([C@H]2CC[C@@H]3CN1C)C)C InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16?/m1/s1 263.19 11972333 BXGC0018251 5,7,4'-Trihydroxyflavone-3-yl 2-O-[4-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-alpha-L-rhamnopyranosyl]-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C43H48O22 CLUYYRBHEWXBBQ-BWPARNQQSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)ccc1O InChI=1S/C43H48O22/c1-16-29(49)32(52)35(55)41(59-16)58-15-26-30(50)33(53)40(65-42-36(56)34(54)37(17(2)60-42)63-27(48)11-5-18-4-10-22(46)24(12-18)57-3)43(62-26)64-39-31(51)28-23(47)13-21(45)14-25(28)61-38(39)19-6-8-20(44)9-7-19/h4-14,16-17,26,29-30,32-37,4 [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxypheny 916.26 101781228 BXGC0018252 Embelin C17H26O4 IRSFLDGTOHBADP-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione 294.18 3218 EMJ 50078850 CHEMBL221137 BXGC0018253 3Beta,7Beta-Dihydroxyergost-5,24(28)-Diene C28H46O2 OIBDKISTMGYAJC-MBOCNQOASA-N O[C@H]1CC[C@]2(C(=C[C@@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)O)C1)C InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-17,19,21-26,29-30H,3,7-15H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25+,26+,27+,28-/m1/s1 (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 414.35 11373355 CHEMBL485461 BXGC0018254 Scheffoleoside F C48H78O19 LGOPJRNHNGETGG-KALHFNAPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)C[C@H]([C@@H]([C@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2 958.51 101675601 BXGC0018255 kaempferiaoside A C57H66O32 NGTGINRQTLTFDV-MDVSUISJSA-N COc1cc2c(cc1O)[C@@H]1[C@@](C2=O)(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)Oc2c1c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc( InChI=1S/C57H66O32/c1-15-36(62)41(67)45(71)52(81-15)79-13-29-39(65)43(69)47(73)54(83-29)85-51-34-31-22(60)8-18(58)9-25(31)86-56(51,17-6-27(77-4)38(64)28(7-17)78-5)87-26-12-23(61)32-35-19-10-21(59)24(76-3)11-20(19)50(75)57(35,88-49(32)33(26)34)89-55-48(74) 1262.35 56925407 BXGC0018256 n.a C26H34O12 WHKMPWQXESJAPI-RBWPAMMKSA-N OC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)CO InChI=1S/C26H34O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20-,21-,22+,23-,24+,25-,26-/m1/s1 538.21 BXGC0018257 n.a C29H48O OSELKOCHBMDKEJ-FNWFKWIVSA-N C/C=C(/C(C)C)\CC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24-,25+,26-,27+,28+,29-/m1/s1 412.37 BXGC0018258 n.a C20H26O8 LOODTFZXXKMJEN-CCFFGSDQSA-N CCCCOC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C20H26O8/c1-2-3-10-27-19(25)20(26)11-15(22)18(24)16(12-20)28-17(23)9-6-13-4-7-14(21)8-5-13/h4-9,15-16,18,21-22,24,26H,2-3,10-12H2,1H3/b9-6+/t15-,16-,18-,20+/m1/s1 394.16 BXGC0018259 6,7-Dimethoxybenzofuran-5-propionic acid methyl ester C14H16O5 BUXWKMDYYFPZLW-UHFFFAOYSA-N COC(=O)CCc1cc2ccoc2c(c1OC)OC InChI=1S/C14H16O5/c1-16-11(15)5-4-9-8-10-6-7-19-13(10)14(18-3)12(9)17-2/h6-8H,4-5H2,1-3H3 methyl 3-(6,7-dimethoxy-1-benzofuran-5-yl)propanoate 264.1 101515651 BXGC0018260 n.a C28H22O7 LHUHHURKGTUZHU-NHMNHLDDSA-N Oc1ccc(cc1)[C@H]1Oc2c3[C@H]1c1cc(O)cc(c1[C@H]([C@@H](c3cc(c2)O)O)c1ccc(cc1)O)O InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28-/m1/s1 470.14 BXGC0018261 n.a C12H14O9 RHHKXYIFKCWYMH-MVWJERBFSA-N O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C12H14O9/c13-6-1-5(2-7(14)8(6)15)10(17)20-3-12(19)4-21-11(18)9(12)16/h1-2,9,11,13-16,18-19H,3-4H2/t9-,11+,12+/m0/s1 302.06 BXGC0018262 n.a C56H42O12 DTAYOOZOCCYGJM-AQPLHPJRSA-N Oc1ccc(cc1)[C@H]1[C@@H]2[C@H](c3ccc(cc3)O)c3c([C@H]1c1c2c2c(cc1O)O[C@@H]([C@@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)c1c(cc3O)O[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)51(43)54-48(52)40(66)24-42-50(54)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-2 906.27 101103995 BXGC0018263 n.a C47H74O19 QUFBEBPLGCPBNB-SPQYFZDESA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O19/c1-20(18-59-42-39(56)38(55)35(52)30(17-48)63-42)10-13-47(58-7)21(2)33-29(66-47)16-28-26-9-8-24-14-25(50)15-32(46(24,6)27(26)11-12-45(28,33)5)64-44-41(36(53)31(19-60-44)62-23(4)49)65-43-40(57)37(54)34(51)22(3)61-43/h8,21-22,25-44,48,50-5 942.48 BXGC0018264 Methyl (1S,4As,7R,7As)-4'-[(R)-Hydroxy-(4-Hydroxyphenyl)Methyl]-5'-Oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyspiro[4A,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate C26H28O13 HGHZVZYRYYMUTI-NZIYMCKGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](c2ccc(cc2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/t13-,16-,17-,18-,19-,20+,21-,24+,25+,26-/m1/s1 methyl (1S,4aS,7R,7aS)-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 548.15 23643734 CHEMBL1077226 BXGC0018265 alpha-Deoxycamptothecin C20H16N2O3 PEZXVOHRDBYBFR-CYBMUJFWSA-N CC[C@H]1C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O InChI=1S/C20H16N2O3/c1-2-13-14-8-17-18-12(7-11-5-3-4-6-16(11)21-18)9-22(17)19(23)15(14)10-25-20(13)24/h3-8,13H,2,9-10H2,1H3/t13-/m1/s1 332.12 169724 CHEMBL71339 BXGC0018266 n.a C39H62O14 GLANCWZQIQVJID-FEDSMYBDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)OC[C@H](C[C@@H]3O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C39H62O14/c1-16-10-27(42)39(48-15-16)17(2)28-24(53-39)12-23-21-7-6-19-11-20(8-9-37(19,4)22(21)13-26(41)38(23,28)5)50-36-33(47)31(45)34(25(14-40)51-36)52-35-32(46)30(44)29(43)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3/t16-,17-,18-,20-,21+,22-,2 754.41 BXGC0018267 asterinin D C25H33N5O7 MSWRFBPAGLGJCX-ZULIPRJHSA-N OC[C@@H](C(=N[C@H](c1ccccc1)CC(=N[C@H](C(=O)O)CC)O)O)N=C([C@@H](NC(=O)c1ccc[nH]1)CC)O InChI=1S/C25H33N5O7/c1-3-16(28-23(34)18-11-8-12-26-18)22(33)30-20(14-31)24(35)29-19(15-9-6-5-7-10-15)13-21(32)27-17(4-2)25(36)37/h5-12,16-17,19-20,26,31H,3-4,13-14H2,1-2H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37)/t16-,17-,19-,20-/m0/s1 (2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid 515.24 96355471 BXGC0018268 Methylephedrine C11H17NO FMCGSUUBYTWNDP-GXSJLCMTSA-N O[C@H]([C@@H](N(C)C)C)c1ccccc1 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1 (1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol 179.13 7059596 BXGC0018269 Bruceine B C23H28O11 YDWODLQEUPYKGJ-LZFWDZGBSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1 480.16 161496 CHEMBL140809 BXGC0018270 n.a C15H8N2O3 NWSKTQXEZVERBX-UHFFFAOYSA-N Oc1ccc2c(c1)c1nccc3c1c(n2)C(=O)C(=C3)O InChI=1S/C15H8N2O3/c18-8-1-2-10-9(6-8)13-12-7(3-4-16-13)5-11(19)15(20)14(12)17-10/h1-6,18-19H 264.05 BXGC0018271 3,29-dibenzoyl rarounitriol C44H58O5 ZRKGVMOZKMBTHF-DUVCPVCPSA-N O=C(c1ccccc1)OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CCC3=C([C@]1(CC2)C)[C@@H](O)C[C@@H]1[C@]3(C)CC[C@H](C1(C)C)OC(=O)c1ccccc1)C InChI=1S/C44H58O5/c1-39(2)33-26-32(45)36-31(42(33,5)20-19-35(39)49-38(47)30-16-12-9-13-17-30)18-21-43(6)34-27-40(3,22-23-41(34,4)24-25-44(36,43)7)28-48-37(46)29-14-10-8-11-15-29/h8-17,32-35,45H,18-28H2,1-7H3/t32-,33-,34+,35+,40+,41+,42+,43-,44+/m0/s1 [(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl benzoate 666.43 11556558 BXGC0018272 n.a C44H70O15 VIWLORQGACBZRK-RFCMOCHSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H70O15/c1-21(46)55-20-25-31(49)33(51)35(53)37(57-25)59-38(54)44-16-15-39(2,3)17-23(44)22-9-10-27-41(6)13-12-29(58-36-34(52)32(50)30(48)24(19-45)56-36)40(4,5)26(41)11-14-42(27,7)43(22,8)18-28(44)47/h9,23-37,45,47-53H,10-20H2,1-8H3/t23-,24+,25+, 838.47 BXGC0018273 n.a C63H98O31 SVEKHGCFPSJNDW-AFMDEGOQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3(C([C@]2(C)C=O)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC InChI=1S/C63H98O31/c1-24-45(89-52-44(79)46(29(68)22-84-52)90-51-41(76)34(69)27(66)20-83-51)40(75)43(78)53(86-24)92-48-35(70)28(67)21-85-55(48)94-57(82)63-16-14-58(2,3)18-26(63)25-8-9-32-59(4)12-11-33(60(5,23-65)31(59)10-13-62(32,7)61(25,6)15-17-63)88-56-4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,14bR)-8a-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-4-formyl- 1350.61 23304705 BXGC0018274 strospeside C30H46O9 CPFNIKYEDJFRAT-RHZHZRSRSA-N COC1C(O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CC([C@@H]3C2=CC(=O)OC2)O)C)C)OC([C@@H]1O)C InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15?,17-,18+,19?,20?,21?,23+,24+,25?,26?,27+,28+,29-,30+/m1/s1 3-[(3S,5R,10S,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 550.31 11680 BXGC0018275 n.a C19H26O4 MORVZXUBAOHUJH-ZDUSSCGKSA-N COc1cc2OC(C)(C)C=Cc2cc1[C@@H](OC(=O)CC(C)C)C InChI=1S/C19H26O4/c1-12(2)9-18(20)22-13(3)15-10-14-7-8-19(4,5)23-16(14)11-17(15)21-6/h7-8,10-13H,9H2,1-6H3/t13-/m0/s1 318.18 BXGC0018276 cephalonium C20H18N4O5S2 FMZXNVLFJHCSAF-DNVCBOLYSA-N OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc(cc1)C(=N)O)Cc1cccs1 InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1 (6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 458.07 21743 CHEMBL2105567 BXGC0018277 CILINAPHTHALIDE A C22H20O7 AIILOHJZHOBSKD-UHFFFAOYSA-N COc1cc2c(c3ccc(c(c3)OC)O)c3C(=O)OCc3c(c2cc1OC)OC InChI=1S/C22H20O7/c1-25-16-7-11(5-6-15(16)23)19-12-8-17(26-2)18(27-3)9-13(12)21(28-4)14-10-29-22(24)20(14)19/h5-9,23H,10H2,1-4H3 9-(4-hydroxy-3-methoxyphenyl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one 396.12 10023637 CHEMBL491523 BXGC0018278 Hypecoumine C19H11NO6 JFGCNGKEWNEWHD-UHFFFAOYSA-N O=C1OC(c2c1cc1OCOc1c2)c1nccc2c1cc1OCOc1c2 InChI=1S/C19H11NO6/c21-19-12-6-16-15(24-8-25-16)5-11(12)18(26-19)17-10-4-14-13(22-7-23-14)3-9(10)1-2-20-17/h1-6,18H,7-8H2 5-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5H-furo[3,4-f][1,3]benzodioxol-7-one 349.06 5318389 BXGC0018279 Cycloart-23-ene-3?,25-diol C30H50O2 JSPGKOBNHWTKNT-PJSNPGDSSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC=CC(O)(C)C InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 442.38 393626 BXGC0018280 sophoramine C15H20N2O MMCQRJPAMIHLQX-ZOWXZIJZSA-N O=c1cccc2n1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3 InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/t11-,12+,15-/m0/s1 244.16 169014 CHEMBL3590540 BXGC0018281 n.a C30H48O4 RUDVAOJNIYYYCQ-KGQYHWTESA-N CC(=CC1OC23OCC4(C2)C(C3C(C1)(C)O)CCC1[C@@]4(C)CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C30H48O4/c1-18(2)14-19-15-28(7,32)24-20-8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,6)29(20)16-30(24,34-19)33-17-29/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19?,20?,21?,22?,23-,24?,26-,27+,28?,29?,30?/m0/s1 472.36 5318721 BXGC0018282 n.a C13H16O6 QPBOLFFUXGXSMR-UHFFFAOYSA-N COc1c(O)cc(cc1OC)C(=O)CCOC(=O)C InChI=1S/C13H16O6/c1-8(14)19-5-4-10(15)9-6-11(16)13(18-3)12(7-9)17-2/h6-7,16H,4-5H2,1-3H3 [3-(3-hydroxy-4,5-dimethoxyphenyl)-3-oxopropyl] acetate 268.09 56962825 BXGC0018283 n.a C20H20O3 PCNLRQYZPBLZRK-UHFFFAOYSA-N O=C(c1ccccc1)OCCc1c(C)cc2c(c1C)C(=O)CC2 InChI=1S/C20H20O3/c1-13-12-16-8-9-18(21)19(16)14(2)17(13)10-11-23-20(22)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3 308.14 BXGC0018284 n.a C30H40O18 VHFHOBRIZGOORR-HXTCYWQUSA-N OC[C@@H]1O[C@H](O[C@H]2OC=C([C@@H]([C@@H]2C=C)CCOC(=O)c2ccc(c(c2)OC)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)C(=O)O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C30H40O18/c1-3-13-14(15(26(39)40)11-44-28(13)48-30-25(38)23(36)21(34)19(10-32)47-30)6-7-43-27(41)12-4-5-16(17(8-12)42-2)45-29-24(37)22(35)20(33)18(9-31)46-29/h3-5,8,11,13-14,18-25,28-38H,1,6-7,9-10H2,2H3,(H,39,40)/t13-,14+,18-,19-,20-,21-,22-,23- 688.22 BXGC0018285 (2S)-2alpha-Bromo-3,4beta,7,7aalpha-tetramethyl-3alpha,3aalpha-ethano-2,3,3a,4,5,7a-hexahydro-1H-indene-5-one C15H21BrO YTKSDNZBVKIQLM-HWKXDMQWSA-N O=C1C=C(C)[C@@]2([C@@]3([C@H]1C)CC[C@@]3(C)[C@H](C2)Br)C InChI=1S/C15H21BrO/c1-9-7-11(17)10(2)15-6-5-13(15,3)12(16)8-14(9,15)4/h7,10,12H,5-6,8H2,1-4H3/t10-,12-,13-,14+,15+/m0/s1 (2aR,3S,4aR,8R,8aS)-3-bromo-2a,4a,5,8-tetramethyl-2,3,4,8-tetrahydro-1H-cyclobuta[i]inden-7-one 296.08 21778407 BXGC0018286 2,2,4,4,6,8,8-heptamethylnonane C16H34 BANXPJUEBPWEOT-UHFFFAOYSA-N CCCCCCCCCCCCCC(C)C InChI=1S/C16H34/c1-4-5-6-7-8-9-10-11-12-13-14-15-16(2)3/h16H,4-15H2,1-3H3 2-methylpentadecane 226.27 15267 BXGC0018287 Erythrosine C20H8I4O5 OALHHIHQOFIMEF-UHFFFAOYSA-N O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one 835.66 3259 CHEMBL1332616 BXGC0018288 majonoside-R2 C41H70O14 UGMDQWNVJMIQKD-VNIQKPKMSA-N OCC1OC(OC2C[C@]3(C)C([C@@]4(C2C(C)(C)C(O)CC4)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@H]2[C@]2(C)CCC(O2)C(O)(C)C)O)C(C(C1O)O)O[C@@H]1OCC(C(C1O)O)O InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20-,21?,22?,23?,24?,25?,26 (2S)-2-[2-[[(8R,10R,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy 786.48 44144327 BXGC0018289 n.a C47H80O17 NYWYXGQOIGCXCN-ZIXHLSQLSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@H]3[C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H80O17/c1-21(2)10-9-15-47(8,64-43-40(58)37(55)34(52)29(62-43)20-59-41-38(56)35(53)32(50)22(3)60-41)25-14-17-46(7)31(25)27(49)18-26-23-11-12-30(44(4,5)24(23)13-16-45(26,46)6)63-42-39(57)36(54)33(51)28(19-48)61-42/h10,22-43,48-58H,9,11-20H2,1-8H 916.54 BXGC0018290 isoliquiritigenin C15H12O4 DXDRHHKMWQZJHT-UHFFFAOYSA-N Oc1ccc(cc1)C=CC(=O)c1ccc(cc1O)O InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 256.07 425 CHEMBL3183256 BXGC0018291 n.a C25H34O7 UQPCBXMOBACIGO-HBZIYPRWSA-N C/C=C(\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@H](C)[C@@H](O)[C@H]1[C@H](C2)C(=C)C(=O)O1)C)OC(=O)/C(=C\C)/C)/C InChI=1S/C25H34O7/c1-8-12(3)22(27)30-17-10-18(31-23(28)13(4)9-2)25(7)11-16-14(5)24(29)32-21(16)20(26)15(6)19(17)25/h8-9,15-21,26H,5,10-11H2,1-4,6-7H3/b12-8-,13-9-/t15-,16+,17-,18+,19+,20+,21+,25+/m0/s1 446.23 BXGC0018292 2,6-dimethylocta-2,6-diene C10H18 MZPDTOMKQCMETI-UHFFFAOYSA-N CC=C(CCC=C(C)C)C InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3 2,6-dimethylocta-2,6-diene 138.14 137614 BXGC0018293 Catenarin C15H10O6 VWDXGKUTGQJJHJ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C InChI=1S/C15H10O6/c1-5-2-8(17)11-12(13(5)19)14(20)7-3-6(16)4-9(18)10(7)15(11)21/h2-4,16-19H,1H3 1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione 286.05 10150 CHEMBL29860 BXGC0018294 jasminoside S C22H36O12 URTXXFGOVQACIC-NQAKZDGPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)C3=C(C)CCCC3(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H36O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h10-11,13-18,20-21,23-29H,4-8H2,1-3H3/t10-,11-,13-,14-,15+,16+,17-,18-,20-,21+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate 492.22 71552547 CHEMBL2316921 BXGC0018295 4,6-Dehydro-1,2,4,5-tetrahydro-2,5-dioxopilocarpin C11H14N2O4 MIIPHTPXCTWLLA-PMEPWMBOSA-N CC[C@@H]1C(=O)OC[C@@H]1/C=C/1\C(=NC(=O)N1C)O InChI=1S/C11H14N2O4/c1-3-7-6(5-17-10(7)15)4-8-9(14)12-11(16)13(8)2/h4,6-7H,3,5H2,1-2H3,(H,12,14,16)/b8-4+/t6-,7-/m0/s1 (5E)-5-[[(3R,4S)-4-ethyl-5-oxooxolan-3-yl]methylidene]-1-methylimidazolidine-2,4-dione 238.1 11499651 BXGC0018296 n.a C20H30O2 YGBZFOQXPOGACY-HLOZOPEHSA-N C=C/C(=C\C[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8-/t16-,17-,19+,20-/m0/s1 302.22 BXGC0018297 Gelsenicine C19H22N2O3 BIGABVPVCRHEES-NWPJSNQLSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3C[C@H]2OC[C@H]13)CC InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1 326.16 21123652 CHEMBL523429 BXGC0018298 n.a C20H30O5 WOWQUELSNFDJRP-RIWWBIFISA-N OC(=O)/C=C(\[C@H](C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)O)/C InChI=1S/C20H30O5/c1-12-6-7-16-19(3,8-5-9-20(16,4)18(24)25)14(12)11-15(21)13(2)10-17(22)23/h10,14-16,21H,1,5-9,11H2,2-4H3,(H,22,23)(H,24,25)/b13-10-/t14-,15-,16+,19+,20-/m0/s1 350.21 BXGC0018299 [(25R,26S)-26-Methoxyspirost-5-en]-3beta-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C40H64O13 XPOPCNMTGJVHNF-JOMFRXJBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H]([C@H](O3)OC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C40H64O13/c1-18-9-14-40(53-35(18)47-6)19(2)28-26(52-40)16-25-23-8-7-21-15-22(10-12-38(21,4)24(23)11-13-39(25,28)5)49-37-34(32(45)30(43)27(17-41)50-37)51-36-33(46)31(44)29(42)20(3)48-36/h7,18-20,22-37,41-46H,8-17H2,1-6H3/t18-,19+,20+,22+,23-,24+,2 752.43 101599920 BXGC0018300 Saussurea lactone C15H22O2 LMNJALUUIMXUQQ-DKBOKBLXSA-N C=C[C@]1(C)CC[C@@H]2[C@@H]([C@H]1C(=C)C)OC(=O)[C@H]2C InChI=1S/C15H22O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,10-13H,1-2,7-8H2,3-5H3/t10-,11-,12+,13-,15+/m0/s1 (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one 234.16 11160662 BXGC0018301 Myricananin A C20H24O5 ZABHYVQENRBSDL-ROUUACIJSA-N COc1cc2CCCC[C@@H]([C@H](Cc3cc(c(c1O)c2)c(O)cc3)O)O InChI=1S/C20H24O5/c1-25-19-11-12-4-2-3-5-17(22)18(23)10-13-6-7-16(21)14(8-13)15(9-12)20(19)24/h6-9,11,17-18,21-24H,2-5,10H2,1H3/t17-,18-/m0/s1 344.16 25141365 CHEMBL490837 BXGC0018302 n.a C46H56O12 DCPXDAYXKKMUTO-XKWFJWAZSA-N CCCC(=O)c1c(O)c(CC2=C(O)[C@@](C(=C(C2=O)C(=O)C)O)(C)C/C=C(/CCC=C(C)C)\C)c(c(c1O)Cc1c(O)c2C=CC(Oc2c(c1O)C(=O)CCC)(C)C)O InChI=1S/C46H56O12/c1-10-13-31(48)34-38(52)28(21-27-36(50)26-18-19-45(7,8)58-42(26)35(40(27)54)32(49)14-11-2)37(51)29(39(34)53)22-30-41(55)33(25(6)47)44(57)46(9,43(30)56)20-17-24(5)16-12-15-23(3)4/h15,17-19,50-54,56-57H,10-14,16,20-22H2,1-9H3/b24-17+/t46- 800.38 BXGC0018303 n.a C27H30O14 TWBWSPDILHVKEV-AAJKMDEOSA-O [OH2+]C[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)26(39-8)15-19(33)14-11(30)6-12(9-2-4-10(29)5-3-9)40-25(14)16(20(15)34)27-24(38)22(36)18(32)13(7-28)41-27/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/p+1/t8-,13-,17-,18+,21+,22+,23-,24-,26+,27+/m1/s1 579.17 BXGC0018304 n.a C30H50O3 SITSHJMXTJRDSK-CWLFXUQOSA-N OC(=O)CC[C@@]1(C)[C@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@](CCC=C(C)C)(O)C)C)C(=C)C InChI=1S/C30H50O3/c1-20(2)10-9-16-30(8,33)24-14-18-28(6)23(24)11-12-25-27(5,17-15-26(31)32)22(21(3)4)13-19-29(25,28)7/h10,22-25,33H,3,9,11-19H2,1-2,4-8H3,(H,31,32)/t22-,23-,24+,25-,27+,28-,29-,30+/m1/s1 458.38 BXGC0018305 Echinofuran C18H18O5 KUMRDPIXRZXXRO-KRWDZBQOSA-N CC(=O)O[C@H](c1coc(c1)C1=CC(=O)C=CC1=O)CC=C(C)C InChI=1S/C18H18O5/c1-11(2)4-7-17(23-12(3)19)13-8-18(22-10-13)15-9-14(20)5-6-16(15)21/h4-6,8-10,17H,7H2,1-3H3/t17-/m0/s1 [(1S)-1-[5-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-enyl] acetate 314.12 157628 BXGC0018306 (Z)-campherene-2beta,13-diol C15H26O2 FUCSWNUANQRDFQ-IAMMIMHCSA-N OC/C(=C\CC[C@]1(C)[C@H]2CC[C@]1(C)[C@H](C2)O)/C InChI=1S/C15H26O2/c1-11(10-16)5-4-7-14(2)12-6-8-15(14,3)13(17)9-12/h5,12-13,16-17H,4,6-10H2,1-3H3/b11-5-/t12-,13-,14+,15+/m0/s1 (1S,3S,4S,7R)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-4,7-dimethylbicyclo[2.2.1]heptan-3-ol 238.19 44583953 CHEMBL446312 BXGC0018307 n.a C53H88O22 HBTODKWWQKMJQW-HHMBOTIRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@]2([C@@H]3CC[C@H]3[C@]2(C)CC[C@@H]3[C@H](O[C@@H]2O[C@@H](CO[C@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)CCC=C(C)C)C)C=O)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C53H88O22/c1-23(2)9-8-10-27(70-47-43(66)40(63)37(60)30(73-47)21-68-46-42(65)38(61)34(57)24(3)69-46)25-13-16-51(6)26(25)11-12-32-52(51,7)17-14-31-50(4,5)33(15-18-53(31,32)22-56)74-49-45(41(64)36(59)29(20-55)72-49)75-48-44(67)39(62)35(58)28(19-54)7 1076.58 BXGC0018308 Sophoraflavanone J C39H38O9 HGAVBJNGLNPLEE-WWHLKHOJSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1cc2c(cc1O)O[C@H]([C@@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)C InChI=1S/C39H38O9/c1-19(2)5-11-26-36(45)27(12-6-20(3)4)39-35(37(26)46)31(44)18-32(48-39)28-16-29-33(17-30(28)43)47-38(21-7-9-23(40)10-8-21)34(29)22-13-24(41)15-25(42)14-22/h5-10,13-17,32,34,38,40-43,45-46H,11-12,18H2,1-4H3/t32-,34+,38-/m0/s1 (2S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 650.25 15081163 BXGC0018309 pleiocarpamine C20H22N2O2 NTMOAQDHNZYZMZ-QWCNWJGKSA-N COC(=O)[C@@H]1[C@H]2C[C@H]3c4n1c1ccccc1c4CCN3C/C/2=C/C InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1 322.17 5385014 CHEMBL3338254 BXGC0018310 n.a C30H37NO7 PJHBZROILRCFRB-BGUKDOPXSA-N CC(=O)O[C@H]1C(=C)CC[C@H]2[C@@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1cccnc1)[C@H](C2)C)OC(=O)C)\C InChI=1S/C30H37NO7/c1-16-10-11-22-23(29(22,6)7)13-17(2)27(34)30(38-20(5)33)14-18(3)26(24(30)25(16)36-19(4)32)37-28(35)21-9-8-12-31-15-21/h8-9,12-13,15,18,22-26H,1,10-11,14H2,2-7H3/b17-13+/t18-,22-,23-,24-,25-,26-,30+/m0/s1 523.26 100933329 BXGC0018311 (-)-Variabilin C17H16O5 VVPGAJNPGZZNBM-SJORKVTESA-N COc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1ccc(c2)OC)O InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1 (6aR,11aR)-3,9-dimethoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-6a-ol 300.1 442828 BXGC0018312 Chrysanthemaxanthin C40H56O3 JRHJXXLCNATYLS-OMSIYMKDSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CC(CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/C1C(=CC(CC1(C)C)O)C)\C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 584.42 5376313 BXGC0018313 n.a C25H24O6 GVACMMPZGMSLAB-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)C InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8-12,26-27,29H,7H2,1-4H3 420.16 BXGC0018314 n.a C17H23BrO3 OELZRAJPVXSYFO-PPLLAWBQSA-N CC(=O)O[C@H]([C@@H]1CC=CC[C@@H](O1)[C@H](CC)Br)C/C=C\C#C InChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-15(21-17)14(18)5-2/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6-/t14-,15+,16-,17-/m0/s1 354.08 BXGC0018315 cichoriol A C31H56O2 LGKWNSHGSZBXLH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCc1cc(O)c(c(c1)OC)C InChI=1S/C31H56O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28(2)31(27-29)33-3/h26-27,32H,4-25H2,1-3H3 3-methoxy-2-methyl-5-tricosylphenol 460.43 86213878 BXGC0018316 Clerodolone C30H48O3 GLJDNMFMXKXNHP-GQBSJFBGSA-N O=C1CC2[C@@]3(C)CC[C@@H](C(C3CC[C@]2(C2(C1C1[C@](C)(CCC1(O)C(=C)C)CC2)C)C)(C)C)O InChI=1S/C30H48O3/c1-18(2)30(33)16-14-26(5)13-15-29(8)23(24(26)30)19(31)17-21-27(6)11-10-22(32)25(3,4)20(27)9-12-28(21,29)7/h20-24,32-33H,1,9-17H2,2-8H3/t20?,21?,22-,23?,24?,26-,27-,28+,29?,30?/m0/s1 (3aS,5bR,9S,11aR)-1,9-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydrocyclopenta[a]chrysen-13-one 456.36 5315972 BXGC0018317 isoquinoline C9H7N AWJUIBRHMBBTKR-UHFFFAOYSA-N c1ccc2c(c1)cncc2 InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H isoquinoline 129.06 8405 ISQ 60921 CHEMBL12315 BXGC0018318 Taxuspine F C28H38O10 CWMUWKWZNUFEDY-LCFONYPQSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](O)C[C@@H]([C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)C)OC(=O)C InChI=1S/C28H38O10/c1-12-19(33)10-18-24(36-15(4)30)23-13(2)20(34)11-21(35-14(3)29)28(23,9)26(38-17(6)32)25(37-16(5)31)22(12)27(18,7)8/h18,20-21,23-26,34H,2,10-11H2,1,3-9H3/t18-,20-,21-,23-,24+,25+,26-,28+/m0/s1 534.25 10347049 CHEMBL310157 BXGC0018319 n.a C35H44O13 KAQPATNEOPHOGD-DEXPJMJCSA-N CC[C@@H]([C@H](C(=O)O[C@@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O[C@@H]1O[C@H](COC(=O)Cc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)O)C InChI=1S/C35H44O13/c1-6-15(2)28(38)34(43)45-23-11-16(3)21-13-22(17(4)26(21)32-27(23)18(5)33(42)48-32)46-35-31(41)30(40)29(39)24(47-35)14-44-25(37)12-19-7-9-20(36)10-8-19/h7-10,15,21-24,26-32,35-36,38-41H,3-6,11-14H2,1-2H3/t15-,21-,22-,23+,24+,26-,27+,28+, 672.28 BXGC0018320 Mitrafo;ine C22H28N2O5 IXWWTVSMMIIIFZ-MDJVJMPMSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]12C(=Nc2c1c(O)ccc2)O)/C(=O)OC InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14+,18+,22-/m1/s1 methyl (E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 400.2 101666873 BXGC0018321 Spathulenol C15H24O FRMCCTDTYSRUBE-VOSWHAFNSA-N C=C1CCC2C([C@H]3[C@@H]1CC[C@@]3(C)O)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11?,12-,13?,15-/m1/s1 (4aS,7R,7aR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 220.18 6432706 BXGC0018322 (Z)-ethyl linalool C11H20O KRLBLPBPZSSIGH-NTMALXAHSA-N CC/C(=C\CCC(C=C)(O)C)/C InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3/b10-8- (6Z)-3,7-dimethylnona-1,6-dien-3-ol 168.15 22825880 BXGC0018323 n.a C22H30O6 VCIAHCXIVGAGRD-JUOJDPHJSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1[C@H]([C@@H]2O)O)O)(C)C InChI=1S/C22H30O6/c1-11-13-7-9-27-15(13)10-14-17(11)18(24)19(25)22(26)20(3,4)8-6-16(21(14,22)5)28-12(2)23/h7,9,14,16-19,24-26H,1,6,8,10H2,2-5H3/t14-,16-,17-,18+,19-,21-,22+/m0/s1 390.2 BXGC0018324 n.a C40H60N4O10 ROZKBYIPJNVIFU-FLYRQBQTSA-N NC(=N)NCCC[C@H](C(=O)O)N=C(CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1cccc(=O)o1)OC(=O)C)C)C)O InChI=1S/C40H60N4O10/c1-24(45)52-31-23-40(51)28-16-15-25-22-26(17-19-38(25,2)27(28)18-20-39(40,3)35(31)30-11-8-14-34(48)54-30)53-33(47)13-7-5-4-6-12-32(46)44-29(36(49)50)10-9-21-43-37(41)42/h8,11,14,25-29,31,35,51H,4-7,9-10,12-13,15-23H2,1-3H3,(H,44,46)(H 756.43 BXGC0018325 harunmadagascarin D C30H36O5 NRVDUEFDDRPHGV-ZSHJDDHQSA-N CC(=CCc1c(C)cc(c2c1cc1c(c2O)C(=O)[C@H]2C(=O)[C@@]1(CC=C(C)C)C[C@@H](C2(C)C)O)O)C InChI=1S/C30H36O5/c1-15(2)8-9-18-17(5)12-21(31)23-19(18)13-20-24(26(23)33)27(34)25-28(35)30(20,11-10-16(3)4)14-22(32)29(25,6)7/h8,10,12-13,22,25,31-33H,9,11,14H2,1-7H3/t22-,25-,30-/m0/s1 476.26 44421664 CHEMBL388188 BXGC0018326 Tomentside B C47H76O17 YPPPMHOMHQSMCE-XZINRSBBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CCC3=C2CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-21-38(63-40-35(55)32(52)30(50)25(19-48)60-40)34(54)37(57)39(59-21)62-29-12-14-46(7)27(44(29,4)5)11-13-45(6)23-10-15-47(17-16-43(2,3)18-24(47)22(23)8-9-28(45)46)42(58)64-41-36(56)33(53)31(51)26(20-49)61-41/h21,24-41,48-57H,8-20H2,1-7H [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6 912.51 21629530 BXGC0018327 2-(benzylthio)benzoic acid C14H12O2S IQMZULGMADGDLC-UHFFFAOYSA-N OC(=O)c1ccccc1SCc1ccccc1 InChI=1S/C14H12O2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16) 2-benzylsulfanylbenzoic acid 244.06 264182 BXGC0018328 n.a C42H60O4 LRAIWSVHUGUNRT-YLLUZBPDSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2/C=C/C1=CCC[C@](C1)(C=C)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC)C InChI=1S/C42H60O4/c1-10-42(27-21-33-30(3)16-20-35-39(33,5)23-13-25-41(35,7)37(44)46-9)26-11-14-31(28-42)17-18-32-29(2)15-19-34-38(32,4)22-12-24-40(34,6)36(43)45-8/h10,14,17-18,21,27,32-35H,1-3,11-13,15-16,19-20,22-26,28H2,4-9H3/b18-17+,27-21+/t32-,33-,34+ 628.45 BXGC0018329 Cedrusin C20H24O6 SBLZVJIHPWRSQQ-UHFFFAOYSA-N OCCCc1cc2c(c(c1)OC)OC(C2CO)c1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3 4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 360.16 4365980 BXGC0018330 dipetalolactone C19H18O4 BHLCTWNBGOOKAJ-UHFFFAOYSA-N O=c1ccc2c(o1)c1C=CC(Oc1c1c2OC(C)(C)C=C1)(C)C InChI=1S/C19H18O4/c1-18(2)9-7-12-15-11(5-6-14(20)21-15)16-13(17(12)23-18)8-10-19(3,4)22-16/h5-10H,1-4H3 310.12 11438305 CHEMBL481240 BXGC0018331 (6R,10S,13S,14R,16R,17R,19S,20R,21S,22S,24R,25R,28S,30S,32R,33R,34R,36S,37S,39R)-14,22,24,30,37,39-Hexamethyl-20,21-dihydroxy-26-methylene-6,10:10,13:13,17:16,19:21,25:28,32:28,34:33,36-octaepoxy-36,40-epiminotetracontane-4,8-dienoic acid C47H71NO12 AHFHSIVCLPAESC-WSHNIAPOSA-N OC(=O)CC/C=C/[C@H]1CC=C[C@]2(O1)CC[C@@]1(O2)O[C@@H]2C[C@H](O[C@@H]2C[C@H]1C)[C@H]([C@@]1(O)O[C@H]([C@@H](C[C@@H]1C)C)C(=C)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@@H]1[C@H](O2)C[C@@]2(O1)NC[C@@H](C[C@@H]2C)C)O InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51- 841.5 101396440 BXGC0018332 3-Hexenyl isobutyrate C10H18O2 OSMAJVWUIUORGC-AATRIKPKSA-N CC/C=C/CCOC(=O)C(C)C InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+ [(E)-hex-3-enyl] 2-methylpropanoate 170.13 6365985 BXGC0018333 Vitamin U C6H13NO2S.ClH MYGVPKMVGSXPCQ-JEDNCBNOSA-N N[C@H](C(=O)[O-])CC[S+](C)C.Cl InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1 [(3S)-3-amino-3-carboxypropyl]-dimethylsulfanium;chloride 163.07 16217806 CHEMBL1797128 BXGC0018334 n.a C38H36O10 APLQHKFDFPAOOQ-ODPUSEOTSA-N COc1c(Cc2c(O)c(CC=C(C)C)c(c(c2OC)C(=O)/C=C/c2ccc(cc2)O)O)c(O)cc(c1C(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C38H36O10/c1-21(2)5-16-26-35(45)28(38(48-4)34(36(26)46)30(42)18-11-23-8-14-25(40)15-9-23)19-27-31(43)20-32(44)33(37(27)47-3)29(41)17-10-22-6-12-24(39)13-7-22/h5-15,17-18,20,39-40,43-46H,16,19H2,1-4H3/b17-10+,18-11+ (E)-1-[3-[[2,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4,6-dihydroxy-2-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 652.23 72706828 BXGC0018335 Agathenediol C20H34O2 MJHWZTRFACWHTA-AKZLODSSSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CO)\C InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1 (E)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol 306.26 15558517 BXGC0018336 3beta-Hydroxy-4alpha,14-dimethyl-5alpha-ergosta-8,24(28)-diene-7,11-dione C30H46O3 XIWAXCVYESPHGW-CVKDLIDTSA-N CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C30H46O3/c1-17(2)18(3)9-10-19(4)21-11-14-29(7)27-24(32)15-22-20(5)23(31)12-13-28(22,6)26(27)25(33)16-30(21,29)8/h17,19-23,31H,3,9-16H2,1-2,4-8H3/t19-,20+,21-,22+,23+,28+,29+,30-/m1/s1 (3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthrene-7,11-dione 454.34 15478800 CHEMBL479506 BXGC0018337 Deoxyneocryptotanshinone C19H22O3 BIDSIGUBHQOWEC-UHFFFAOYSA-N CC(C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C InChI=1S/C19H22O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10,21H,5-6,9H2,1-4H3 298.16 CHEMBL1813345 BXGC0018338 N-Guanylproline C6H11N3O2 ZXPRYJHVDMWTMA-BYPYZUCNSA-N OC(=O)[C@@H]1CCCN1C(=N)N InChI=1S/C6H11N3O2/c7-6(8)9-3-1-2-4(9)5(10)11/h4H,1-3H2,(H3,7,8)(H,10,11)/t4-/m0/s1 (2S)-1-carbamimidoylpyrrolidine-2-carboxylic acid 157.09 11643967 BXGC0018339 Limonexin C26H30O10 RTPPVNISJHFPFX-DDQFQZCCSA-N O=C1OC[C@]23[C@@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2C1=CC(=O)OC1O)C)C)(C)C InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3/t12-,13-,15+,18-,19+,20?,23-,24-,25+,26+/m0/s1 502.18 90656863 BXGC0018340 n.a C42H78N10O12 AMKCJAJBTQGGST-QCWGQWHJSA-N O[C@@H](CC(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)O)C)O)CCC(=N)O)O)[C@H](O)C)O)C(C)C)O)C(C)C)O)[C@H](O)C)O)CCCCCCCCCCCCNC(=N)N InChI=1S/C42H78N10O12/c1-23(2)32(51-40(62)34(26(6)53)49-31(57)22-28(55)18-16-14-12-10-8-9-11-13-15-17-21-46-42(44)45)37(59)50-33(24(3)4)38(60)52-35(27(7)54)39(61)48-29(19-20-30(43)56)36(58)47-25(5)41(63)64/h23-29,32-35,53-55H,8-22H2,1-7H3,(H2,43,56)(H,47, 914.58 BXGC0018341 79768-25-5 C15H24O MGIQTXDHQJGPEZ-ZIAGYGMSSA-N OCC1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/t13-,14-/m1/s1 220.18 131667295 BXGC0018342 Odoroside A C30H46O7 YBZZSZQZDODUAA-UHFFFAOYSA-N COC1CC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3 3-[14-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 518.32 122736 BXGC0018343 (22E)-5alpha,8alpha-Epidioxy-5alpha-cholesta-6,9(11),22-trien-3beta-ol C27H40O3 CAUMZAZCOGASOU-LRCFNPBWSA-N CC(C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]32OO[C@]2([C@]1(C)CC[C@@H](C2)O)C=C3)C)C InChI=1S/C27H40O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h6,8,12,15-16,18-22,28H,7,9-11,13-14,17H2,1-5H3/b8-6+/t19-,20+,21-,22-,24-,25-,26-,27+/m1/s1 412.3 15454717 CHEMBL249911 BXGC0018344 Clematoside A C81H132O43 LWNOQGJUMIQVMX-JQSXGEHKSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC(=O)C34CCC(CC4C4=CCC5C(C4(CC3)C)(C)CCC3C5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@ InChI=1S/C81H132O43/c1-28-42(87)48(93)55(100)69(111-28)120-63-36(23-84)115-71(60(105)53(63)98)121-62-35(22-83)114-66(58(103)52(62)97)109-26-37-46(91)50(95)57(102)72(117-37)124-75(106)81-18-16-76(3,4)20-31(81)30-10-11-40-78(7)14-13-41(77(5,6)39(78)12-15-80 [(2S,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R 1792.81 11968366 BXGC0018345 (2S,3S,4R)-2-Hydroxymethylpiperidine-3,4-Diol C6H13NO3 YZNNBIPIQWYLDM-JKUQZMGJSA-N OC[C@@H]1NCC[C@H]([C@H]1O)O InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6-/m0/s1 (2S,3S,4R)-2-(hydroxymethyl)piperidine-3,4-diol 147.09 11389465 50350760 CHEMBL1818436 BXGC0018346 Aloesone C13H12O4 JHELBXAAAYUKCT-UHFFFAOYSA-N CC(=O)Cc1cc(=O)c2c(o1)cc(cc2C)O InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3 7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one 232.07 5317700 BXGC0018347 n.a C20H30O7S LCOXPNVKZBRGJS-UQZPWQSVSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C[C@@H](S(=O)(=O)O)C1=CCOC1=O)C InChI=1S/C20H30O7S/c1-12-4-5-16-19(2,8-6-17(22)20(16,3)11-21)14(12)10-15(28(24,25)26)13-7-9-27-18(13)23/h7,14-17,21-22H,1,4-6,8-11H2,2-3H3,(H,24,25,26)/t14-,15-,16+,17-,19+,20+/m1/s1 414.17 BXGC0018348 n.a C13H11ClN2O2S HWXAXQASAUJBGA-VIFPVBQESA-N Oc1cc2ccc(cc2nc1C1=N[C@H](CS1)CO)Cl InChI=1S/C13H11ClN2O2S/c14-8-2-1-7-3-11(18)12(16-10(7)4-8)13-15-9(5-17)6-19-13/h1-4,9,17-18H,5-6H2/t9-/m0/s1 294.02 BXGC0018349 n.a C22H22O11 BRYZTZMVXZZLPD-ILDNTTHESA-N OC[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3/t15-,18+,19+,20-,22-/m0/s1 462.12 BXGC0018350 Apigenin-4'-glucoside C21H20O10 ICLVCWSZHUZEFT-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 432.11 5491384 CHEMBL563492 BXGC0018351 n.a C22H22O11 CDEBNYWRNCBRBK-LFXZADKFSA-N COC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-8-14-16(26)18(28)19(29)22(32-14)33-21-17(27)15-12(25)6-11(24)7-13(15)31-20(21)9-2-4-10(23)5-3-9/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22+/m1/s1 462.12 BXGC0018352 n.a C21H36O2 YUEPUZZVVDBCKC-ITXZTEAGSA-N COC(=O)C[C@@H](CC[C@]1(C)[C@@H](C)CC[C@@]2([C@H]1CCC=C2C)C)C InChI=1S/C21H36O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h8,15,17-18H,7,9-14H2,1-6H3/t15-,17+,18+,20-,21+/m1/s1 320.27 BXGC0018353 n.a C21H32O9 KICWVYURWOVHAU-OJCKMMCASA-N OC[C@@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h10-18,20,22-26H,1,3-8H2,2H3/t10-,11-,12-,13+,14+,15-,16+,17-,18-,20+,21-/m0/s1 428.2 BXGC0018354 2,6-dimethylcyclohexanol C8H16O MOISVRZIQDQVPF-UHFFFAOYSA-N CC1CCCC(C1O)C InChI=1S/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3 2,6-dimethylcyclohexan-1-ol 128.12 21428 BXGC0018355 n.a C31H54O2 HPFQTBIDEWNXED-ZJOWZQDHSA-N CC([C@]1(C)OC[C@](C1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H54O2/c1-20(2)31(9)18-27(5,19-33-31)21-12-16-29(7)22(21)10-11-24-28(6)15-14-25(32)26(3,4)23(28)13-17-30(24,29)8/h20-25,32H,10-19H2,1-9H3/t21-,22+,23-,24+,25-,27+,28-,29+,30+,31+/m0/s1 458.41 BXGC0018356 n.a C30H50O6 JTSCNAYUGSSUET-AWRULKIUSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@](CC1)(C)O)C(=O)O)C)C InChI=1S/C30H50O6/c1-17-22-18-7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)9-10-28(21,5)27(18,4)11-13-30(22,24(34)35)14-12-29(17,6)36/h17-23,31-33,36H,7-16H2,1-6H3,(H,34,35)/t17-,18-,19-,20-,21-,22+,23+,25+,26+,27-,28-,29+,30-/m1/s1 506.36 BXGC0018357 Cimicifugic Acid G C22H22O11 YMPYAGUNPNITIL-AHKCGJDQSA-N COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(c(c2)O)O)O)C(=O)O)ccc1OC InChI=1S/C22H22O11/c1-31-16-7-4-12(10-17(16)32-2)5-8-18(25)33-19(20(26)27)22(30,21(28)29)11-13-3-6-14(23)15(24)9-13/h3-10,19,23-24,30H,11H2,1-2H3,(H,26,27)(H,28,29)/b8-5+/t19-,22-/m1/s1 (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid 462.12 11655574 CHEMBL479308 BXGC0018358 3,8-dihydroxy-2,4,6-trimethoxyxanthone C16H14O7 IDZNVJWQZDSPIX-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1OC)O)OC InChI=1S/C16H14O7/c1-20-7-4-9(17)12-10(5-7)23-15-8(13(12)18)6-11(21-2)14(19)16(15)22-3/h4-6,17,19H,1-3H3 1,6-dihydroxy-3,5,7-trimethoxyxanthen-9-one 318.07 5316837 BXGC0018359 Dihydroclusin Diacetate C26H32O9 PGLVKIQODAEYPR-SFTDATJTSA-N COc1cc(C[C@H]([C@@H](Cc2ccc3c(c2)OCO3)COC(=O)C)COC(=O)C)cc(c1OC)OC InChI=1S/C26H32O9/c1-16(27)32-13-20(8-18-6-7-22-23(10-18)35-15-34-22)21(14-33-17(2)28)9-19-11-24(29-3)26(31-5)25(12-19)30-4/h6-7,10-12,20-21H,8-9,13-15H2,1-5H3/t20-,21-/m0/s1 [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4,5-trimethoxyphenyl)butyl] acetate 488.2 21600064 CHEMBL3582088 BXGC0018360 Abyssinone Iv C25H28O4 JBQLRZGPTDOWQA-QHCPKHFHSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2)O)C InChI=1S/C25H28O4/c1-15(2)5-7-17-11-19(12-18(25(17)28)8-6-16(3)4)23-14-22(27)21-10-9-20(26)13-24(21)29-23/h5-6,9-13,23,26,28H,7-8,14H2,1-4H3/t23-/m0/s1 (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 392.2 7330513 50241806 CHEMBL470454 BXGC0018361 2-linoleoylglycerol C21H38O4 IEPGNWMPIFDNSD-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9- 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate 354.28 5365676 BXGC0018362 Dehydroaglaiastatin C31H28N2O6 YCIPQJTZJGUXND-JZRGNDHQSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)c2c([C@H]1c1ccccc1)c(=O)n1c(n2)CCC1)c(OC)cc(c3)OC InChI=1S/C31H28N2O6/c1-36-20-13-11-19(12-14-20)31-26(18-8-5-4-6-9-18)25-28(32-24-10-7-15-33(24)29(25)34)30(31,35)27-22(38-3)16-21(37-2)17-23(27)39-31/h4-6,8-9,11-14,16-17,26,35H,7,10,15H2,1-3H3/t26-,30+,31+/m1/s1 524.19 5320808 CHEMBL466993 BXGC0018363 Pisonin C C10H8O5 JMJBXDWFZVLFDK-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)cco2 InChI=1S/C10H8O5/c1-14-10-6(12)4-7-8(9(10)13)5(11)2-3-15-7/h2-4,12-13H,1H3 5,7-dihydroxy-6-methoxychromen-4-one 208.04 56683358 CHEMBL1802141 BXGC0018364 n.a C53H86O25 DYNSZGBKPJAKJQ-ATGDWUJKSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O) InChI=1S/C53H86O25/c1-20(18-70-47-42(65)40(63)36(59)30(16-54)72-47)9-12-53(68)21(2)34-29(78-53)15-28-26-8-7-24-13-25(57)14-33(52(24,6)27(26)10-11-51(28,34)5)75-50-46(77-48-43(66)39(62)35(58)22(3)71-48)45(38(61)32(74-50)19-69-23(4)56)76-49-44(67)41(64)37(6 1122.55 BXGC0018365 bismorphine B C34H36N2O6 NPUAGQSOGDMMPN-GVXQIZHASA-N CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C)O InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3/t18-,19-,20+,21+,22-,23-,31-,32-,33-,34-/m0/s1 (4R,4aR,7S,7aR,12bS)-11-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl]oxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 568.26 10907908 BXGC0018366 n.a C37H46O14 GPIUIJXTLDGVBC-KBSYMDHASA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)C)[C@@H]([C@]1([C@@H]3[C@@H]2OC[C@]3(OC(=O)C)[C@@H](O)C[C@@H]1OC(=O)C)C)OC(=O)C)C(OC(=O)c1ccccc1)(C)C InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)51-33(44)24-13-11-10-12-14-24)28(18)29(48-21(4)40)31(49-22(5)41)35(9)27(47-20(3)39)15-26(43)37(50-23(6)42)17-45-32(36)30(35)37/h10-14,25-27,29-32,43H,15-17H2,1-9H3/t25-,26-,27-,29+,30-,31-,32-,35+,36-,37 714.29 11072583 BXGC0018367 Magnocurarine C19H23NO3 CLWOXNLVWMXBRD-UHFFFAOYSA-N COc1cc2CC[N+](C(c2cc1[O-])Cc1ccc(cc1)O)(C)C InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22) 4-[(7-hydroxy-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenolate 313.17 5319196 BXGC0018368 Colenemal C19H24O2 YWNQFCZEMBRJOS-WUSSVBECSA-N O=C/C=C/c1ccc(cc1)OC/C=C(/CCC=C(C)C)\C InChI=1S/C19H24O2/c1-16(2)6-4-7-17(3)13-15-21-19-11-9-18(10-12-19)8-5-14-20/h5-6,8-14H,4,7,15H2,1-3H3/b8-5+,17-13+ (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enal 284.18 10016741 BXGC0018369 pterocellin F C33H32N4O6 KHAWILXQMFECKH-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2c(c1=O)Cc1c2C(=O)c3c(n2cc(c1=O)OC)c(ncc3)CC(C)C)CC(C)C InChI=1S/C33H32N4O6/c1-16(2)11-22-26-18(7-9-34-22)32(40)28-20(30(38)24(42-5)14-36(26)28)13-21-29-33(41)19-8-10-35-23(12-17(3)4)27(19)37(29)15-25(43-6)31(21)39/h7-10,14-17H,11-13H2,1-6H3 8-methoxy-6-[[8-methoxy-1-(2-methylpropyl)-5,7-dioxopyrido[4,3-b]indolizin-6-yl]methyl]-1-(2-methylpropyl)pyrido[4,3-b]indolizine-5,7-dione 580.23 24770103 CHEMBL403552 BXGC0018370 Dehydrocostuslactone C15H18O2 NETSQGRTUNRXEO-XUXIUFHCSA-N C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1 InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 230.13 73174 50370831 CHEMBL88985 BXGC0018371 japonicone A C32H40O7 ABKBNZZEJVKKNL-ZYKCLWLPSA-N CC(=O)OC1[C@@H]2C(=C3[C@]1(C[C@]12C(=O)O[C@H]2[C@@H]1C=C1C(C)CC[C@H]([C@@]1(C2)C)O)[C@@H](C)C[C@H]1[C@H](C3)C(=C)C(=O)O1)C InChI=1S/C32H40O7/c1-14-7-8-25(34)30(6)12-24-22(11-20(14)30)32(29(36)39-24)13-31-15(2)9-23-19(16(3)28(35)38-23)10-21(31)17(4)26(32)27(31)37-18(5)33/h11,14-15,19,22-27,34H,3,7-10,12-13H2,1-2,4-6H3/t14?,15-,19+,22-,23-,24+,25+,26-,27?,30+,31-,32-/m0/s1 536.28 102106317 BXGC0018372 Humulinone C21H30O6 KXBNQEYVZSCSNH-UHFFFAOYSA-N CC(CC(=O)C1=C(O)C(C(C1=O)(O)C(=O)CC=C(C)C)(O)CC=C(C)C)C InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,24,26-27H,8,10-11H2,1-6H3 3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-one 378.2 534962 BXGC0018373 Reiniose C C29H34O15 WIWNNFKELUVVPQ-SEYCMFNYSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H34O15/c1-39-18-11-15(7-9-17(18)32)8-10-21(33)42-26-23(35)19(12-30)43-29(26,14-31)44-28-25(37)24(36)22(34)20(41-28)13-40-27(38)16-5-3-2-4-6-16/h2-11,19-20,22-26,28,30-32,34-37H,12-14H2,1H3/b10-8+/t19-,20-,22-,23-,24+,25-,26+,28-,29+/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate 622.19 10009064 BXGC0018374 Methyl Tanshinonate C20H18O5 YFDKIHAZVQFLRC-FQEVSTJZSA-N COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/m0/s1 methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate 338.12 14610613 50391431 CHEMBL2146517 BXGC0018375 echimidine C20H31NO7 HRSGCYGUWHGOPY-WUXMJOGZSA-N C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)\C InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6+ [7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 397.21 5376265 BXGC0018376 Ceriopsin D C20H34O3 PWCNHZBWVVQRMD-FSRPIEMYSA-N OC[C@@H]1OC23C[C@@]1(C)CCC3[C@@]1([C@@H](CC2)C(C)(C)CC[C@H]1O)C InChI=1S/C20H34O3/c1-17(2)8-7-15(22)19(4)13(17)6-10-20-12-18(3,9-5-14(19)20)16(11-21)23-20/h13-16,21-22H,5-12H2,1-4H3/t13-,14?,15+,16-,18+,19-,20?/m0/s1 322.25 5315790 BXGC0018377 6beta-Hydroxystigmast-4-en-3-one C29H48O2 IWNCBADONFSAAW-NFVQQQKOSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1 (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 428.37 9823926 BXGC0018378 n.a C36H42O10 KDKIOCIPCJDWMT-GLHKAHFZSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@@]1(O)COC(=O)/C(=C/C)/C)CO)[C@@H]1[C@H]2C1)C)/C InChI=1S/C36H42O10/c1-7-14(2)30(40)45-13-35(43)22-10-21(22)33(4)23(35)11-20-18(12-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(38)29(34)39)15(3)31(41)44-6/h7,16,19,21-24,27,29,37,39,43H,8-13H2,1-6H3/b14-7+,25-15-/t16-,19-,21-,22+,23+,24+ 634.28 BXGC0018379 rubianoside I C38H60O10 NCVHJBCXBZFWRS-BGKZYWRXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C)C[C@]3([C@H](C2(C)C)C[C@@H]([C@@H]2C3=CC[C@]3([C@@]2(C)CC[C@@]24[C@@H]3[C@@H](OC2)C[C@H]4C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H60O10/c1-18(2)21-13-23-31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-45-23)22(41)14-26-34(4,5)32(24(46-19(3)40)15-35(20,26)6)48-33-30(44)29(43)28(42)25(16-39)47-33/h9,18,21-33,39,41-44H,10-17H2,1-8H3/t21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31 676.42 21629628 CHEMBL445475 BXGC0018380 cichoridiol C30H50O2 BRSGFKGWKATOQT-KDQNFVFXSA-N O[C@@H]1C[C@]2(C)CC[C@@]3([C@@H]([C@H]2[C@H](C1=C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O2/c1-18-19(2)25-20-9-10-23-28(6)13-12-24(32)26(3,4)22(28)11-14-30(23,8)29(20,7)16-15-27(25,5)17-21(18)31/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24-,25+,27-,28-,29+,30+/m0/s1 (3S,4aR,6aR,6aR,6bR,8aS,10R,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,10-diol 442.38 24878961 CHEMBL466142 BXGC0018381 Gentistraminoside A C31H38O18 YMTZYLLOEXWRAA-ZQBYJOLCSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](COC(=O)c2cccc(c2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)OC(=O)C InChI=1S/C31H38O18/c1-3-13-14-7-8-42-28(41)16(14)10-44-29(13)49-31-25(39)23(37)26(45-12(2)33)19(48-31)11-43-27(40)15-5-4-6-17(20(15)34)46-30-24(38)22(36)21(35)18(9-32)47-30/h3-6,10,13-14,18-19,21-26,29-32,34-39H,1,7-9,11H2,2H3/t13-,14+,18-,19-,21-,22+,23- [(2R,3S,4R,5R,6S)-3-acetyloxy-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxyoxan-2-yl]methyl 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 698.21 102280042 BXGC0018382 n.a C7H4O7 AMVOMZPEOOFBGQ-YFKPBYRVSA-N OC(=O)C1=CC(=O)C(=O)[C@H](O1)C(=O)O InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,5H,(H,10,11)(H,12,13)/t5-/m0/s1 200 BXGC0018383 3',4',5,7-Tetrahydroxy-3-(2-O-galloyl-alpha-L-arabinopyranosyloxy)flavone C27H22O15 XLHGECRFSYAHQI-LEYCRWIUSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H22O15/c28-11-6-14(31)19-18(7-11)40-23(9-1-2-12(29)13(30)3-9)24(22(19)37)42-27-25(21(36)17(34)8-39-27)41-26(38)10-4-15(32)20(35)16(33)5-10/h1-7,17,21,25,27-36H,8H2/t17-,21-,25+,27-/m0/s1 [(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate 586.1 9985767 CHEMBL501837 BXGC0018384 1-O-Octadecyl-sn-glycerol C21H44O3 OGBUMNBNEWYMNJ-NRFANRHFSA-N CCCCCCCCCCCCCCCCCCOC[C@H](CO)O InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1 (2S)-3-octadecoxypropane-1,2-diol 344.33 10860876 BXGC0018385 (8S,9S,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one C18H22O2 DNXHEGUUPJUMQT-HPFXQQBRSA-N Oc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2([C@@H]1CCC2=O)C InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15+,16-,18+/m1/s1 (8S,9S,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 270.16 670995 BXGC0018386 4',5,7-trihydroxy-3-methoxyflavone-7-O-alpha-L-arabinofuranosyl(1->6)-beta-D-glucopyranoside C27H30O15 CKDKWYQPVPNIAZ-SLJRIFGCSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-37-25-20(33)17-13(30)6-12(7-14(17)40-24(25)10-2-4-11(29)5-3-10)39-27-23(36)21(34)19(32)16(42-27)9-38-26-22(35)18(31)15(8-28)41-26/h2-7,15-16,18-19,21-23,26-32,34-36H,8-9H2,1H3/t15-,16+,18-,19+,21-,22+,23+,26+,27+/m0/s1 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one 594.16 51042404 CHEMBL1689263 BXGC0018387 Soulangianolide A C15H20O3 CSWGBLVUKVWCOS-YHLMXFKTSA-N OC/C/1=C/CC/C(=C\[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C InChI=1S/C15H20O3/c1-10-4-3-5-12(9-16)6-7-13-11(2)15(17)18-14(13)8-10/h5,8,13-14,16H,2-4,6-7,9H2,1H3/b10-8-,12-5+/t13-,14+/m0/s1 (3aS,6E,10Z,11aR)-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 248.14 101320297 BXGC0018388 Pongavilleanine C22H18O6 VUANFQDNPKCQFM-UHFFFAOYSA-N COc1c(c2ccc3c(c2)OCO3)c(=O)oc2c1ccc1c2C=CC(O1)(C)C InChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-19(13)27-21(23)18(20(14)24-3)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one 378.11 46939887 CHEMBL1224762 BXGC0018389 (3S,4S)-4-ethyl-3-hydroxy-4-methyl-oxolan-2-one C7H12O3 UDNSVMRLHHBYOK-VDTYLAMSSA-N C[C@]1(CC)COC(=O)[C@H]1O InChI=1S/C7H12O3/c1-3-7(2)4-10-6(9)5(7)8/h5,8H,3-4H2,1-2H3/t5-,7+/m1/s1 (3S,4S)-4-ethyl-3-hydroxy-4-methyloxolan-2-one 144.08 10986357 BXGC0018390 (3R)-3abeta,4,5,9,9abeta,9balpha-Hexahydro-3alpha,6,9-trimethyl-9beta-hydroxy-4beta-acetoxyazuleno[4,5-b]furan-2(3H)-one C17H22O5 SYTRJRUSWMMZLV-BFPHABIUSA-N CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)[C@](C=C2)(C)O)C InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12+,13-,14+,15+,17-/m1/s1 [(3R,3aR,4S,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate 306.15 15560149 BXGC0018391 .alpha.-Acoradiene C15H24 XTISJFXWBIASHF-OWYJLGKBSA-N CC1CCC2(C=C1)[C@@H](C)CC=C2C(C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h6-7,9,11-13H,5,8,10H2,1-4H3/t12?,13-,15?/m0/s1 (1S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]deca-3,9-diene 204.19 6429151 BXGC0018392 Vitetrifolin C C22H32O4 SGXFKBQPKLDSQY-JULMXGDXSA-N CC(=O)OC1C=C2C(C)(C)CCC[C@@]2(C(C1C)(O)CCc1cocc1)C InChI=1S/C22H32O4/c1-15-18(26-16(2)23)13-19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12-15,18,24H,6-7,9-11H2,1-5H3/t15?,18?,21-,22?/m0/s1 [(4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-3,5,6,7-tetrahydro-2H-naphthalen-2-yl] acetate 360.23 5315262 BXGC0018393 cichoriol A C30H54O2 ZDTSGGWIINUOER-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCc1cc(O)c(c(c1)OC)C InChI=1S/C30H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-25-29(31)27(2)30(26-28)32-3/h25-26,31H,4-24H2,1-3H3 5-docosyl-3-methoxy-2-methylphenol 446.41 86213877 BXGC0018394 n.a C20H30O3 QXLCEZLTKPGSLD-UBSPTFQBSA-N O=C/C/1=C\[C@@H]2[C@H](C2(C)C)CC[C@@]2(C)O[C@@H]2CC/C(=C/C[C@@H]1O)/C InChI=1S/C20H30O3/c1-13-5-7-17(22)14(12-21)11-16-15(19(16,2)3)9-10-20(4)18(23-20)8-6-13/h5,11-12,15-18,22H,6-10H2,1-4H3/b13-5+,14-11+/t15-,16-,17+,18-,20-/m1/s1 318.22 72707965 BXGC0018395 Platydesmine C15H17NO3 OYGWMFMSZPRSPD-GFCCVEGCSA-N COc1c2C[C@@H](Oc2nc2c1cccc2)C(O)(C)C InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m1/s1 2-[(2R)-4-methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl]propan-2-ol 259.12 6451457 BXGC0018396 Turmeronol C14H18O2 QGTNPQGYEDNSGQ-LLVKDONJSA-N CC(=CC(=O)C[C@H](c1ccccc1O)C)C InChI=1S/C14H18O2/c1-10(2)8-12(15)9-11(3)13-6-4-5-7-14(13)16/h4-8,11,16H,9H2,1-3H3/t11-/m1/s1 (6R)-6-(2-hydroxyphenyl)-2-methylhept-2-en-4-one 218.13 101695906 BXGC0018397 beta-1,4-mannan C6H12O6 WQZGKKKJIJFFOK-RWOPYEJCSA-N OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 (2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 439680 BMA BXGC0018398 n.a C16H12O6 YXKBIVMXBJYKCD-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(c(c2)O)O InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)13-7-11(17)10-6-12(18)14(19)15(20)16(10)22-13/h2-7,18-20H,1H3 6,7,8-trihydroxy-2-(4-methoxyphenyl)chromen-4-one 300.06 16657777 BXGC0018399 Secologanate C16H22O10 PUEUIRDVQIKCCG-ZASXJUAOSA-N O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid 374.12 439612 BXGC0018400 n.a C16H22O4 VCMSRECHCNEQOQ-MRXNPFEDSA-N CO[C@@](c1ccc(cc1OC(=O)C=C(C)C)C)(CO)C InChI=1S/C16H22O4/c1-11(2)8-15(18)20-14-9-12(3)6-7-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3/t16-/m1/s1 278.15 BXGC0018401 isoxanthochymol C38H50O6 KXTNVBQRLRYVCO-MWVHARJDSA-N CC(=CC[C@@]12C(=O)C(=C3[C@](C1=O)(C[C@H](C(O3)(C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m0/s1 602.36 10461245 CHEMBL1098255 BXGC0018402 Farnesal C15H24O YHRUHBBTQZKMEX-HGWNXUHISA-N O=C/C=C(/CC/C=C(/CCC(=C(C)C)[3H])\C)\C InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+/i7T (2E,6E)-3,7,11-trimethyl-10-tritiododeca-2,6,10-trienal 220.18 10537023 BXGC0018403 Hydroxyprogesterone C21H30O3 DBPWSSGDRRHUNT-CEGNMAFCSA-N O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 330.22 6238 3QZ 50423511 CHEMBL1062 BXGC0018404 myrtenol C10H16O RXBQNMWIQKOSCS-IUCAKERBSA-N OCC1=CC[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9-/m0/s1 [(1S,5R)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol 152.12 88301 BXGC0018405 n.a C21H27NO5 MJSGJSLIEXDCKY-DAJCZCSUSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)OC(=O)C[C@@H](O)C InChI=1S/C21H27NO5/c1-13(23)10-18(24)26-15-6-7-21-8-9-22(2)12-14-4-5-16(25-3)20(19(14)21)27-17(21)11-15/h4-7,13,15,17,23H,8-12H2,1-3H3/t13-,15-,17-,21-/m0/s1 373.19 BXGC0018406 (8S)-2-Hydroxy-8,9-dihydro-4,8-dimethylphenanthro[3,2-b]furan-7,11-dione C18H14O4 FLGBNPDGENDJJR-SECBINFHSA-N Oc1cc(C)c2c(c1)c1C(=O)C3=C(C(=O)c1cc2)[C@@H](CO3)C InChI=1S/C18H14O4/c1-8-5-10(19)6-13-11(8)3-4-12-15(13)17(21)18-14(16(12)20)9(2)7-22-18/h3-6,9,19H,7H2,1-2H3/t9-/m1/s1 (8S)-2-hydroxy-4,8-dimethyl-8,9-dihydronaphtho[2,1-f][1]benzofuran-7,11-dione 294.09 102185094 BXGC0018407 Butylidenecyclohexane C10H18 DVJPAIYXIZTKPM-UHFFFAOYSA-N CCCC=C1CCCCC1 InChI=1S/C10H18/c1-2-3-7-10-8-5-4-6-9-10/h7H,2-6,8-9H2,1H3 butylidenecyclohexane 138.14 549155 BXGC0018408 PULCHELSTYRENE D C17H16O4 CADKUFIBBQJEMO-UHFFFAOYSA-N COc1cc2c(c(c1O)OC)C=CCC12C=CC(=O)C=C1 InChI=1S/C17H16O4/c1-20-14-10-13-12(16(21-2)15(14)19)4-3-7-17(13)8-5-11(18)6-9-17/h3-6,8-10,19H,7H2,1-2H3 6-hydroxy-5,7-dimethoxyspiro[2H-naphthalene-1,4'-cyclohexa-2,5-diene]-1'-one 284.1 11300590 CHEMBL445685 BXGC0018409 Selina-4(14),7(11)-dien-8-one C15H22O NKGSEACIYQINQJ-UKRRQHHQSA-N C=C1CCC[C@]2([C@@H]1CC(=C(C)C)C(=O)C2)C InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h13H,3,5-9H2,1-2,4H3/t13-,15-/m1/s1 218.17 13986099 BXGC0018410 n.a C14H18N2O9S2 GOODEIVATWULQD-NPYUWCEFSA-L [O-]C(=NC=C[S@](=O)C1=C(C(=O)[O-])N2[C@H](C1)[C@@H](C2=O)C(OS(=O)(=O)O)(C)C)C InChI=1S/C14H18N2O9S2/c1-7(17)15-4-5-26(21)9-6-8-10(14(2,3)25-27(22,23)24)12(18)16(8)11(9)13(19)20/h4-5,8,10H,6H2,1-3H3,(H,15,17)(H,19,20)(H,22,23,24)/p-2/t8-,10+,26+/m1/s1 420.03 BXGC0018411 Rubiyunnanin H C46H58N6O15 ZDSCVBHZIXKZSG-DMUSRQITSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H]([C@H]3O)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)OC)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H58N6O15/c1-22-40(58)48-23(2)43(61)50(4)30(18-25-8-13-28(64-7)14-9-25)41(59)49-24(3)44(62)51(5)31-19-26-10-15-29(16-11-26)65-33-20-27(36(54)35(42(60)47-22)52(6)45(31)63)12-17-32(33)66-46-39(57)38(56)37(55)34(21-53)67-46/h8-17,20,22-24,30-31,34 934.4 52942230 CHEMBL1288987 BXGC0018412 acerinol C30H46O5 QSMBCFYTBUXTGE-DNBJPPJVSA-N C[C@@H]1CC2O[C@@]3([C@H]1[C@@]1(C)CCC4=C([C@@]1([C@H]3O)C)CC[C@@H]1[C@@]3(C4)CCC(O3)C1(C)C)O[C@@H]2C(O)(C)C InChI=1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19?,20+,21?,22-,23+,24-,27-,28-,29+,30+/m1/s1 486.33 71448948 BXGC0018413 n.a C19H20O6 GMUHTEZABYSJJU-QZTJIDSGSA-N CC(=CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C)C InChI=1S/C19H20O6/c1-10(2)9-14(21)24-17-15-12(25-19(3,4)18(17)22)7-5-11-6-8-13(20)23-16(11)15/h5-9,17-18,22H,1-4H3/t17-,18-/m1/s1 [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate 344.13 BXGC0018414 anhydrotetrodotoxin C11H15N3O7 STNXQECXKDMLJK-PZKHIREQSA-N OC[C@@]1(O)[C@H]2O[C@]3(O[C@@H]1[C@H]1[C@@]4([C@@H]2O)[C@@H]3O[C@@H]1NC(=N)N4)O InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6+,7+,9+,10-,11+/m1/s1 301.09 11243537 BXGC0018415 Viguiestenin C21H28O7 VDPIGPWXCXCBKE-PTZLTHSXSA-N CC(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@H]([C@@H]2[C@@H](/C=C\1/C)OC(=O)C2=C)OC(=O)C(C)C InChI=1S/C21H28O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,10,14-18H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1 392.18 5281510 BXGC0018416 Pawhuskin C C24H28O4 YCBBOXBZWZTLGR-MZYNZGBKSA-N C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccc(c(c1)O)O)/CCC=C(C)C InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-11-20-22(26)14-19(15-23(20)27)9-8-18-10-12-21(25)24(28)13-18/h5,7-10,12-15,25-28H,4,6,11H2,1-3H3/b9-8+,17-7+ 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol 380.2 11394888 CHEMBL476923 BXGC0018417 Strychnopentamine C35H43N5O ZCBSLYDVSNAXCN-FCOHWGBESA-N C=C[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1Cc2[nH]c4c(c2CN1C)cccc4)[nH]c1c3ccc(c1[C@H]1CCCN1C)O InChI=1S/C35H43N5O/c1-4-21-19-40-15-13-26-25-11-12-32(41)33(30-10-7-14-38(30)2)35(25)37-34(26)31(40)17-22(21)16-23-18-29-27(20-39(23)3)24-8-5-6-9-28(24)36-29/h4-6,8-9,11-12,21-23,30-31,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,23-,30+,31-/m0/s1 (2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(3S)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-3-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol 549.35 6917901 BXGC0018418 n.a C28H48N2O3 DYGGJZQCTQNOMK-CPFLCTFXSA-N C/C=C(/C(=N[C@H]1[C@H](O)C[C@]2([C@H]([C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C28H48N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,17-25,31-32H,9-15H2,1-7H3,(H,29,33)/b16-8+/t17-,18-,19+,20-,21-,22-,23+,24-,25-,27+,28+/m0/s1 460.37 BXGC0018419 n.a C33H40O19 UGFONMRRLRPYJP-XKDUTNGDSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)31(47-10)46-9-17-21(39)29(51-32-26(44)24(42)20(38)11(2)48-32)27(45)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17-,19-,2 740.22 BXGC0018420 Linalool oxide C10H18O2 XPADGWGAXTYHEE-UHFFFAOYSA-N C=CC1(C)CCC(O1)(O)C(C)C InChI=1S/C10H18O2/c1-5-9(4)6-7-10(11,12-9)8(2)3/h5,8,11H,1,6-7H2,2-4H3 5-ethenyl-5-methyl-2-propan-2-yloxolan-2-ol 170.13 111405 BXGC0018421 2,4-Hexadienal C6H8O BATOPAZDIZEVQF-MQQKCMAXSA-N C/C=C/C=C/C=O InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+ (2E,4E)-hexa-2,4-dienal 96.06 637564 CHEMBL1576086 BXGC0018422 corossolone C35H62O6 RVFWPTBBKKTQCR-JMMDVVQWSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,31-34,37-38H,3-26H2,1-2H3/t28-,31+,32-,33+,34-/m0/s1 (2S)-4-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one 578.45 11093061 CHEMBL108962 BXGC0018423 2-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1H-quinolin-4-one C19H19NO5 XQJMJTAQKKODBA-UHFFFAOYSA-N COc1ccc(cc1OC)c1cc(=O)c2c([nH]1)ccc(c2OC)OC InChI=1S/C19H19NO5/c1-22-15-7-5-11(9-17(15)24-3)13-10-14(21)18-12(20-13)6-8-16(23-2)19(18)25-4/h5-10H,1-4H3,(H,20,21) 2-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1H-quinolin-4-one 341.13 11131642 BXGC0018424 Toddalenone C15H14O5 MNCJDGPGSIIWJA-SNAWJCMRSA-N COc1cc(OC)c2c(c1/C=C/C(=O)C)oc(=O)cc2 InChI=1S/C15H14O5/c1-9(16)4-5-10-12(18-2)8-13(19-3)11-6-7-14(17)20-15(10)11/h4-8H,1-3H3/b5-4+ 5,7-dimethoxy-8-[(E)-3-oxobut-1-enyl]chromen-2-one 274.08 101893838 CHEMBL3426685 BXGC0018425 (+)-Lichesterinic acid C19H32O4 SLQVVNFTCYVCPB-MRXNPFEDSA-N CCCCCCCCCCCCC[C@H]1OC(=O)C(=C1C(=O)O)C InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16H,3-14H2,1-2H3,(H,20,21)/t16-/m1/s1 (2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid 324.23 21116528 CHEMBL3318191 BXGC0018426 Viniferol D C42H32O9 QDEHKEFWCRAFDN-JDBYBMEESA-N Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2[C@H]2c3c4[C@H]1[C@@H](c1cc(O)cc(c1)O)[C@@H](c4c(cc3O[C@H]2c1ccc(cc1)O)O)c1ccc(cc1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42-/m0/s1 680.2 131636775 BXGC0018427 4-hydroxy-3-indolylmethylglucosinolate C16H20N2O10S2 CSMYCLLHRFFFLG-WVGMDVCISA-M OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2c[nH]c3c2c([O-])ccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11-/t10-,13-,14+,15-,16+/m1/s1 [(Z)-[2-(4-hydroxy-1H-indol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate 463.05 49859657 BXGC0018428 n.a C11H22O2 RBOXPRAUSNOGIX-ISSQGJDESA-N C/C=C(/[C@@H]([C@@H]([C@@H](C(C)C)O)C)O)\C InChI=1S/C11H22O2/c1-6-8(4)11(13)9(5)10(12)7(2)3/h6-7,9-13H,1-5H3/b8-6+/t9-,10-,11+/m1/s1 (E,3R,4R,5R)-2,4,6-trimethyloct-6-ene-3,5-diol 186.16 42605051 BXGC0018429 periplanetin C13H16O7 LVFCLUMIBMHAFL-HMUNZLOLSA-N OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate 284.09 12314096 BXGC0018430 clausamine D C20H21NO3 YTUBOXOSIHCYQX-UHFFFAOYSA-N COC(=O)c1cc(OC)c2c(c1CC=C(C)C)c1ccccc1[nH]2 InChI=1S/C20H21NO3/c1-12(2)9-10-13-15(20(22)24-4)11-17(23-3)19-18(13)14-7-5-6-8-16(14)21-19/h5-9,11,21H,10H2,1-4H3 323.15 10041876 CHEMBL480857 BXGC0018431 morellic acid C33H36O8 COVMVPHACFXMAX-NLAWGVGUSA-N CC(=CCc1c2O[C@@]34C(=C[C@H]5C[C@@H]3C(O[C@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22+,32+,33-/m0/s1 560.24 102533562 BXGC0018432 n.a C16H16O6 RJXOSQLCSZVLMS-FVMDXXJSSA-N COc1cc(O)c2c(c1)oc(cc2=O)[C@@]1(O)CC[C@H](C=C1)O InChI=1S/C16H16O6/c1-21-10-6-11(18)15-12(19)8-14(22-13(15)7-10)16(20)4-2-9(17)3-5-16/h2,4,6-9,17-18,20H,3,5H2,1H3/t9-,16-/m0/s1 304.09 BXGC0018433 1,3-Diphenylpropane-1,2-diol-3-one C15H14O3 QOFVVEZPQRISRL-HIFRSBDPSA-N O[C@@H]([C@@H](C(=O)c1ccccc1)O)c1ccccc1 InChI=1S/C15H14O3/c16-13(11-7-3-1-4-8-11)15(18)14(17)12-9-5-2-6-10-12/h1-10,13,15-16,18H/t13-,15+/m1/s1 (2S,3R)-2,3-dihydroxy-1,3-diphenylpropan-1-one 242.09 11413813 BXGC0018434 Zaluzanin C C15H18O3 XFVLNEYIZGZDHP-WSOGJNRSSA-N OC1C[C@@H]2[C@H](C1=C)[C@@H]1OC(=O)C(=C)[C@@H]1CCC2=C InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12?,13-,14+/m0/s1 (3aS,6aR,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 246.13 11687412 BXGC0018435 lasiokaurinol C22H32O7 BSANMXUGYAXKKD-WFAOESQHSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@]([C@H]2O)([C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)[C@H]2O)O)(C)C InChI=1S/C22H32O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1 408.21 45272267 CHEMBL551554 BXGC0018436 Epinortrachelogenin C20H22O7 ZITBJWXLODLDRH-VBKZILBWSA-N COc1cc(ccc1O)C[C@H]1COC(=O)[C@@]1(O)Cc1ccc(c(c1)OC)O InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20+/m0/s1 (3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 374.14 14159539 BXGC0018437 dorsmanin A C20H20O4 UDSAJERKQRQHJR-WEVVVXLNSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)CCC(O2)(C)C InChI=1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+ (E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 324.14 5472480 CHEMBL492189 BXGC0018438 Iridalglycoside 6a C48H80O21 MGWUDCIAPNZCGE-DSQGBWPCSA-N OC[C@H]1O[C@@H](OC(/C(=C/CCC2(C)C(CCCO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)/C(=C(/C=O)\C)/CC[C@]2(C)O)/C)C/C=C(/CCC(=O)C(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H80O21/c1-24(13-15-33(53)46(4,5)69-45-42(62)39(59)36(56)32(23-52)68-45)12-14-29(65-44-41(61)38(58)35(55)31(22-51)67-44)25(2)10-8-17-47(6)28(27(26(3)20-49)16-18-48(47,7)63)11-9-19-64-43-40(60)37(57)34(54)30(21-50)66-43/h10,12,20,28-32,34-45,50- (2E)-2-[(4S)-4-hydroxy-3,4-dimethyl-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-3-[(3E,7E)-4,8,12-trimethyl-11-oxo-5,12-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]trideca-3,7-dienyl]cyclohexylid 992.52 11968622 BXGC0018439 11Alpha,13-Dihydrotomentosin C15H22O3 KVWUOMNJFDNWQM-BNQQVVLKSA-N CC(=O)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@H]2C InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,11,13-14H,4-5,7-8H2,1-3H3/t9-,11-,13+,14+/m0/s1 (3S,3aR,7S,8aR)-3,7-dimethyl-6-(3-oxobutyl)-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one 250.16 14282663 CHEMBL1912057 BXGC0018440 Inophyllum D C25H24O5 BXENDTPSKAICGV-PXIJXODZSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@@H]([C@H]1C)O)oc(=O)cc3c1ccccc1)(C)C InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14+,21+/m0/s1 404.16 455250 CHEMBL341394 BXGC0018441 dihydroisotanshinone ii C18H14O3 KWKITVVBQQLHBB-SNVBAGLBSA-N C[C@@H]1COC2=C1C(=O)C(=O)c1c2c2cccc(c2cc1)C InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-14(10(2)8-21-18)17(20)16(13)19/h3-7,10H,8H2,1-2H3/t10-/m1/s1 (3S)-3,8-dimethyl-2,3-dihydronaphtho[2,1-g][1]benzofuran-4,5-dione 278.09 44425164 CHEMBL227128 BXGC0018442 Lithospermic Acid C27H22O12 UJZQBMQZMKFSRV-RGKBJLTCSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1 (2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 538.11 6441498 50250808 CHEMBL518243 BXGC0018443 fenchol C10H18O IAIHUHQCLTYTSF-HHCGNCNQSA-N O[C@@H]1C2(C)CC[C@@H](C1(C)C)C2 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10?/m1/s1 (1R,3R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 91746490 BXGC0018444 Benzyl 2-O-beta-D-xylopyranosyl-beta-D-glucopyranoside C18H26O10 ONUWJUACWORIMJ-NWQIESHVSA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O10/c19-6-11-13(22)14(23)16(28-17-15(24)12(21)10(20)8-26-17)18(27-11)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol 402.15 10763616 BXGC0018445 6''-hydroxybenzoylhyperin C28H24O14 ODOAOGXWFNLKLU-LPLXGARPSA-N Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H24O14/c29-13-4-1-11(2-5-13)27(38)39-10-19-21(34)23(36)24(37)28(41-19)42-26-22(35)20-17(33)8-14(30)9-18(20)40-25(26)12-3-6-15(31)16(32)7-12/h1-9,19,21,23-24,28-34,36-37H,10H2/t19-,21+,23+,24-,28+/m1/s1 [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate 584.12 91666354 CHEMBL4087943 BXGC0018446 n.a C37H66O7 OOKJEMBYFZCLNC-GOXJHTIBSA-N CCCCCCCCCC/C=C\CC[C@H]([C@@H](CC[C@@H]([C@H]1CC[C@H](O1)CCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-15-13-14-17-20-31(38)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-/t29-,31-,32+,33+,34+,35-,36+/m0/s1 622.48 BXGC0018447 n.a C39H68O14 XRPZNOLWSDIWHZ-GPYFSNQCSA-N CO[C@@H]1CO[C@H]([C@@H]([C@H]1O)OC)O[C@H]1CC[C@]2([C@H]([C@H]1O)[C@H](O)C[C@@]1([C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2[C@@H](CC[C@@H](C(C)C)O[C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO)C)C)O)C InChI=1S/C39H68O14/c1-18(2)23(51-35-32(46)30(44)25(16-40)53-35)9-8-19(3)20-14-21(41)34-37(20,4)13-11-27-38(5)12-10-24(29(43)28(38)22(42)15-39(27,34)47)52-36-33(49-7)31(45)26(48-6)17-50-36/h18-36,40-47H,8-17H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+ 760.46 BXGC0018448 4,5-bis(1H-indol-3-yl)furan-2,3-dione C20H12N2O3 JDXZNBQTDZZMFZ-UHFFFAOYSA-N O=C1OC(=C(C1=O)c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2 InChI=1S/C20H12N2O3/c23-18-17(13-9-21-15-7-3-1-5-11(13)15)19(25-20(18)24)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H 4,5-bis(1H-indol-3-yl)furan-2,3-dione 328.08 9880481 BXGC0018449 Dehydrodiconiferyl alcohol gamma'-O-beta-D-glucopyranoside C26H32O11 DNLHOETWTCLNEI-AQRJENMISA-N OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(11-27)15-8-13(9-19(34-2)25(15)37-24)4-3-7-35-26-23(32)22(31)21(30)20(12-28)36-26/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20-,21-,22+,23-,24+,26-/m1/s1 (2R,3R,4S,5S,6R)-2-[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 520.19 14729916 BXGC0018450 Alpha-Tocospiro A C29H50O4 NFNYYDIZCJKCQK-FKODAYNLSA-N C[C@@H](CCC[C@@]1(C)CC[C@]2(O1)C(=O)C(=C([C@@]2(O)C(=O)C)C)C)CCC[C@@H](CCCC(C)C)C InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(33-27)26(31)23(5)24(6)29(28,32)25(7)30/h20-22,32H,9-19H2,1-8H3/t21-,22-,27+,28+,29-/m1/s1 (2S,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one 462.37 21674156 CHEMBL2204408 BXGC0018451 Trifloroside C35H42O20 RMBMLYUFYBZPCX-XQARLGSBSA-N OC[C@H]1O[C@@H](Oc2cccc(c2O)C(=O)O[C@@H]2[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H42O20/c1-5-17-18-9-10-46-31(44)20(18)12-48-33(17)55-35-30(50-16(4)39)29(49-15(3)38)28(23(53-35)13-47-14(2)37)54-32(45)19-7-6-8-21(24(19)40)51-34-27(43)26(42)25(41)22(11-36)52-34/h5-8,12,17-18,22-23,25-30,33-36,40-43H,1,9-11,13H2,2-4H3/t17-,18 [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 782.23 101688128 BXGC0018452 Polygalacin D C57H92O27 BDCUGHMNUOTFKX-YJGMJMKZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihy 1208.58 53325780 CHEMBL1641863 BXGC0018453 n.a C19H30O6 QWSNLCYZUAVRFO-GZXFCSGKSA-N CO[C@@H]1O[C@H]([C@]2(C1=C[C@@H](OC(=O)C)[C@@H]1[C@]2(C)CCCC1(C)C)O)OC InChI=1S/C19H30O6/c1-11(20)24-13-10-12-15(22-5)25-16(23-6)19(12,21)18(4)9-7-8-17(2,3)14(13)18/h10,13-16,21H,7-9H2,1-6H3/t13-,14+,15-,16-,18+,19+/m1/s1 [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate 354.2 24770037 CHEMBL402438 BXGC0018454 2-(2-pentenyl)furan C9H12O KQMWMXVDLIDHGY-ONEGZZNKSA-N CC/C=C/Cc1ccco1 InChI=1S/C9H12O/c1-2-3-4-6-9-7-5-8-10-9/h3-5,7-8H,2,6H2,1H3/b4-3+ 2-[(E)-pent-2-enyl]furan 136.09 5369957 BXGC0018455 Isomagnaldehyde C16H14O3 NULLTEXOKIQKBN-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1ccc(cc1O)C=O InChI=1S/C16H14O3/c1-2-3-12-4-7-14(8-5-12)19-16-9-6-13(11-17)10-15(16)18/h2,4-11,18H,1,3H2 254.09 71580865 CHEMBL2346745 BXGC0018456 n.a C23H31NO LRFGMYZOHFCADE-NXWICYHLSA-N C[C@@H]1CC=C2[C@H]([C@]1(C)Cc1c[nH]c3c1cccc3)CC[C@@H](C2(C)C)O InChI=1S/C23H31NO/c1-15-9-10-18-19(11-12-21(25)22(18,2)3)23(15,4)13-16-14-24-20-8-6-5-7-17(16)20/h5-8,10,14-15,19,21,24-25H,9,11-13H2,1-4H3/t15-,19-,21+,23-/m1/s1 337.24 BXGC0018457 Takatonine C21H24NO4 AZGCZIGARDCCNC-UHFFFAOYSA-N COc1ccc(cc1)Cc1n(C)ccc2c1c(=[O+]C)c(c(c2)OC)OC InChI=1S/C21H24NO4/c1-22-11-10-15-13-18(24-3)20(25-4)21(26-5)19(15)17(22)12-14-6-8-16(23-2)9-7-14/h6-11,13H,12H2,1-5H3/q+1 6,7,8-trimethoxy-1-[(4-methoxyphenyl)methyl]-2-methylisoquinolin-2-ium 354.17 5321605 BXGC0018458 Pluviine C17H21NO3 PPXDSINXGXMGAE-KBRIMQKVSA-N COc1cc2c(cc1OC)CN1[C@H]3[C@H]2[C@H](O)CC=C3CC1 InChI=1S/C17H21NO3/c1-20-14-7-11-9-18-6-5-10-3-4-13(19)16(17(10)18)12(11)8-15(14)21-2/h3,7-8,13,16-17,19H,4-6,9H2,1-2H3/t13-,16-,17-/m1/s1 287.15 101289753 BXGC0018459 Xanthorhamnin C34H42O20 NMGVHLDIHNFGQB-OTCPXFHUSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3/t10-,11-,18+ 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one 770.23 5351495 BXGC0018460 (+)-Isothujol C10H18O DZVXRFMREAADPP-JXUBOQSCSA-N O[C@H]1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1 (1S,3S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 154.14 12304603 BXGC0018461 12-hydroxysophocarpine C15H22N2O2 RAGVUCIHXGJGEQ-YLXLXVFQSA-N O[C@H]1C=CC(=O)N2[C@H]1[C@H]1CCCN3[C@H]1[C@H](C2)CCC3 InChI=1S/C15H22N2O2/c18-12-5-6-13(19)17-9-10-3-1-7-16-8-2-4-11(14(10)16)15(12)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11-,12-,14-,15-/m0/s1 262.17 44408595 CHEMBL441175 BXGC0018462 Artemisia alcohol C10H18O WPPVSYVQAKQNJK-VIFPVBQESA-N C=CC([C@H](C=C(C)C)O)(C)C InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3/t9-/m0/s1 (4S)-3,3,6-trimethylhepta-1,5-dien-4-ol 154.14 12308602 BXGC0018463 kamebakaurin C20H30O5 WHSUEVLJUHPROF-BIGDWJEQSA-N OC[C@]12[C@@H](O)CCC([C@H]2C[C@H]([C@]23[C@H]1CC[C@H]([C@H]2O)C(=C)C3=O)O)(C)C InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1 350.21 13945489 CHEMBL472436 BXGC0018464 n.a C16H22O6 JTMPYXWQKWKIRR-INIZCTEOSA-N CC(=O)OCc1ccc(c(c1)O)[C@](COC(=O)C(C)C)(O)C InChI=1S/C16H22O6/c1-10(2)15(19)22-9-16(4,20)13-6-5-12(7-14(13)18)8-21-11(3)17/h5-7,10,18,20H,8-9H2,1-4H3/t16-/m0/s1 310.14 BXGC0018465 hexandraside A C39H50O20 NLVBYGTTYRFJKH-KYKGZLSFSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,1 3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-o 838.29 5748448 BXGC0018466 Triptersinin C C34H39NO11 NNKJYMDNJZVRFF-WBACSVBBSA-N O=C(O[C@H]1CC[C@]([C@@]23[C@]1(COC(=O)C)[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)C)[C@H]([C@H]3O)C(O2)(C)C)(C)O)/C=C/c1ccccc1 InChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3/b14-13+/t24-,26+,27+,28+,29+,32-,33-,34-/m0/s 637.25 71524356 CHEMBL2335692 BXGC0018467 (6R,7R)-7-(4-Carboxybutanoylamino)-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid C13H16N2O6S KFAZOAVBYQAACA-BXKDBHETSA-N OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCCC(=O)O InChI=1S/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)/t9-,12-/m1/s1 (6R,7R)-7-(4-carboxybutanoylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 328.07 6351451 61708 CHEMBL1426785 BXGC0018468 n.a C56H42O11 YKCWNOVTNLSDIR-LEHVMZAASA-N Oc1ccc(cc1)[C@@H]1[C@H](c2cc(O)cc3c2[C@@H](c2cccc(c2)O)[C@@H](O3)c2ccc(cc2)O)c2c3[C@@H]1[C@H](c1ccc(cc1)O)c1c(O)cc(cc1[C@@H]1c3c(cc2O)O[C@@H]1c1ccc(cc1)O)O InChI=1S/C56H42O11/c57-31-12-4-26(5-13-31)44-47-38(21-36(62)23-40(47)64)50-52-43(67-56(50)29-10-18-34(60)19-11-29)25-41(65)51-49(45(53(44)54(51)52)27-6-14-32(58)15-7-27)39-22-37(63)24-42-48(39)46(30-2-1-3-35(61)20-30)55(66-42)28-8-16-33(59)17-9-28/h1-25,4 890.27 BXGC0018469 Germacrone 4,5-epoxide C15H22O2 DWGVRYKQVZGSIB-NCKTXVJMSA-N C/C/1=C\CC[C@]2(C)O[C@H]2CC(=C(C)C)C(=O)C1 InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/b11-6+/t14-,15-/m0/s1 (1S,6E,10S)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one 234.16 11637239 CHEMBL4211912 BXGC0018470 bergenin C14H16O9.H2O QCWSXSAFDSGKAT-YOKSUNLASA-N OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC.O InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2/t6-,8-,10+,12+,13-;/m1./s1 (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;hydrate 328.08 201412 CHEMBL3181911 BXGC0018471 Bisdehydrostemonine C22H27NO5 KKSONBBSOWYZHQ-LHKKYEEISA-N CC[C@H]1[C@H]2[C@H](O[C@]31C=C(C(=O)O3)C)CCCn1c2ccc1[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H27NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h7-8,11-12,14,17-19H,4-6,9-10H2,1-3H3/t12-,14-,17+,18-,19+,22+/m0/s1 385.19 11842854 BXGC0018472 Taraxasteryl acetate C32H52O2 SFEUTIOWNUGQMZ-TUQPLIPISA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)C(=C)CC1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23?,24-,25+,26-,27-,29+,30-,31+,32+/m0/s1 [(3S,4aR,6aR,6bR,8aR,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate 468.4 10742933 BXGC0018473 Vertixanthone C15H10O5 HXAFEJLAMMEJCI-UHFFFAOYSA-N COC(=O)c1cccc2c1c(=O)c1c(o2)cccc1O InChI=1S/C15H10O5/c1-19-15(18)8-4-2-6-10-12(8)14(17)13-9(16)5-3-7-11(13)20-10/h2-7,16H,1H3 methyl 8-hydroxy-9-oxoxanthene-1-carboxylate 270.05 14309393 BXGC0018474 3-(4-Methyl-1,4-pentadienyl)furan C10H12O ZIOSZYWKPRFNOY-HWKANZROSA-N CC(=C)C/C=C/c1cocc1 InChI=1S/C10H12O/c1-9(2)4-3-5-10-6-7-11-8-10/h3,5-8H,1,4H2,2H3/b5-3+ 3-[(1E)-4-methylpenta-1,4-dienyl]furan 148.09 101409012 BXGC0018475 7alpha-hydroxyeurycomalactone C19H26O6 CUGAWYNVYRXBFW-ANTZAFMPSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H](O)[C@@]1([C@@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C)O InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,11-16,21-23H,6H2,1-4H3/t8-,9+,11-,12-,13+,14-,15-,16-,18+,19+/m1/s1 350.17 46878901 CHEMBL1081417 BXGC0018476 2-Ethylcyclopentanone C7H12O PPTKUTYPOKHBTL-UHFFFAOYSA-N CCC1CCCC1=O InChI=1S/C7H12O/c1-2-6-4-3-5-7(6)8/h6H,2-5H2,1H3 2-ethylcyclopentan-1-one 112.09 92991 BXGC0018477 Cryptopleurine C24H27NO3 RSHYSOGXGSUUIJ-OAHLLOKOSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCCC[C@@H]2C1)OC InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1 (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine 377.2 92765 CHEMBL198075 BXGC0018478 5-epi-Vibsanin C C25H36O5 FUJYXGPHSQJMJL-HJYVJTDLSA-N OCC1=CC[C@]([C@H]([C@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)CCC=C(C)C InChI=1S/C25H36O5/c1-17(2)8-7-11-25(6)12-9-20(16-26)24(29)21(15-19(5)27)22(25)10-13-30-23(28)14-18(3)4/h8-10,13-14,21-22,26H,7,11-12,15-16H2,1-6H3/b13-10+/t21-,22+,25+/m1/s1 [(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 416.26 10319743 BXGC0018479 n.a C28H44O9 JLHXNXNTISQVTR-WGDVDAMASA-N COC(=O)CC(=O)OCC1=CCC[C@H]2[C@@]1(C)C[C@@H](O)[C@H]([C@]2(C)CC[C@@H](COC(=O)C)CCOC(=O)C)C InChI=1S/C28H44O9/c1-18-23(31)15-28(5)22(17-37-26(33)14-25(32)34-6)8-7-9-24(28)27(18,4)12-10-21(16-36-20(3)30)11-13-35-19(2)29/h8,18,21,23-24,31H,7,9-17H2,1-6H3/t18-,21-,23-,24-,27+,28+/m1/s1 524.3 BXGC0018480 n.a C15H22O4 LLPYDSMSNNUQCD-LRCYEHMZSA-N O=C1O[C@H]2[C@H]([C@@H]1C)CCC(=C)[C@@H](C[C@@H](/C(=C/2)/C)O)O InChI=1S/C15H22O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,10-14,16-17H,1,4-5,7H2,2-3H3/b9-6+/t10-,11-,12+,13-,14+/m0/s1 266.15 BXGC0018481 (+)-sec-Butyl acetate C6H12O2 DCKVNWZUADLDEH-YFKPBYRVSA-N CC[C@@H](OC(=O)C)C InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3/t5-/m0/s1 [(2S)-butan-2-yl] acetate 116.08 6950755 BXGC0018482 Pterocarpol C15H26O2 XZXBGGYJQALVAW-BDMBVICOSA-N O[C@@H]1CC(=C)C2[C@@](C1)(C)CC[C@H](C2)C(O)(C)C InChI=1S/C15H26O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13?,15+/m1/s1 (2R,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol 238.19 11020972 BXGC0018483 4-isopropylcyclohexanol C9H18O DKKRDMLKVSKFMJ-UHFFFAOYSA-N CC(C1CCC(CC1)O)C InChI=1S/C9H18O/c1-7(2)8-3-5-9(10)6-4-8/h7-10H,3-6H2,1-2H3 4-propan-2-ylcyclohexan-1-ol 142.14 20739 CHEMBL3187028 BXGC0018484 n.a C29H36O17 IKASMYQBXBUEQS-XDNXTJLJSA-N OC[C@H]1O[C@@H](OC[C@@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19+,20+,22+,23-,24+,25+,26+,27+,28+,29-/m0/s1 656.2 BXGC0018485 8-Hexylpentadecane C21H44 FASYBMUJVAMAFB-UHFFFAOYSA-N CCCCCCCC(CCCCCCC)CCCCCC InChI=1S/C21H44/c1-4-7-10-13-16-19-21(18-15-12-9-6-3)20-17-14-11-8-5-2/h21H,4-20H2,1-3H3 8-hexylpentadecane 296.34 300518 BXGC0018486 (23R)-3beta,23-Dihydroxy-5alpha-cycloart-24-en-26-oic acid C30H48O4 MZUPEDPADUBWHX-QSYMJUOESA-N O[C@@H](/C=C(/C(=O)O)\C)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H48O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-24,31-32H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 472.36 100966505 BXGC0018487 soya-cerebroside II C40H75NO9 HOMYIYLRRDTKAA-QZNXAUJSSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32-,33+, (2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide 713.54 15599558 CHEMBL4212166 BXGC0018488 EUPATOCUNIN C22H28O7 JWMHJIFDEKQJQY-FXTSSOPFSA-N C/C=C(\C(=O)O[C@@H]1C(O)/C(=C/C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C)/C InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7-,12-8+,13-10+/t16-,17+,18-,19?,20-/m0/s1 [(3aS,4S,6E,9S,10E,11aR)-9-acetyloxy-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate 404.18 44444903 BXGC0018489 Ruscoside C50H80O23 JWGLJRXUTIFBHW-FDLNDNQBSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)[C@@H]([C@H] InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)68-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(53)13-31(49(22,5)25(24)9-10-48(26,32)4)70-47-43(34(56)27(54)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)69-4 1048.51 6325931 BXGC0018490 cyclopropane C3H6 LVZWSLJZHVFIQJ-UHFFFAOYSA-N C1CC1 InChI=1S/C3H6/c1-2-3-1/h1-3H2 cyclopropane 42.05 6351 CHEMBL1796999 BXGC0018491 Methylprednisolone C22H30O5 VHRSUDSXCMQTMA-PJHHCJLFSA-N OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 374.21 6741 DB00959 50103616 CHEMBL650 BXGC0018492 (13S)-13-Hydroxy-19-acetoxylabda-8(20),14-diene C22H36O3 WHCFTASMFFLYLQ-VNXMGFANSA-N C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)C)(O)C InChI=1S/C22H36O3/c1-7-21(5,24)14-11-18-16(2)9-10-19-20(4,15-25-17(3)23)12-8-13-22(18,19)6/h7,18-19,24H,1-2,8-15H2,3-6H3/t18-,19-,20+,21+,22+/m0/s1 [(1S,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate 348.27 101412320 BXGC0018493 Orbiculin E C31H36O10 CEKCSANPFZSVKO-ICWAWGCGSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccco1)C(O2)(C)C)C InChI=1S/C31H36O10/c1-17-15-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-11-8-7-9-12-20)16-21-25(31(17,30)41-29(21,4)5)40-28(35)22-13-10-14-36-22/h7-14,17,21,23-26H,15-16H2,1-6H3/t17-,21-,23+,24+,25-,26+,30-,31-/m1/s1 568.23 10745604 CHEMBL500858 BXGC0018494 (2R,3R,5R)-2,3-Epoxy-6,9-Humuladien-5-Ol-8-One C15H22O3 RTKZIRJGSBHFAV-BKHUMSDISA-N O[C@H]1/C=C(\C)/C(=O)/C=C/C(C[C@@H]2[C@@](C1)(C)O2)(C)C InChI=1S/C15H22O3/c1-10-7-11(16)8-15(4)13(18-15)9-14(2,3)6-5-12(10)17/h5-7,11,13,16H,8-9H2,1-4H3/b6-5+,10-7+/t11-,13+,15-/m0/s1 (1R,4E,7E,9R,11S)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one 250.16 11357143 50242094 CHEMBL513372 BXGC0018495 (?)-Isocleroindicin E C8H14O3 BMCMOTVWVYIGFM-BIIVOSGPSA-N O[C@H]1CC[C@@]2([C@H](C1)OCC2)O InChI=1S/C8H14O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h6-7,9-10H,1-5H2/t6-,7-,8+/m0/s1 (3aR,6S,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a,6-diol 158.09 11084146 BXGC0018496 2,6-Bis(beta-D-glucopyranosyloxy)benzoic acid benzyl ester C26H32O14 NDRNJZCDLHNMRR-NXEOTYAVSA-N OC[C@H]1O[C@@H](Oc2cccc(c2C(=O)OCc2ccccc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O14/c27-9-15-18(29)20(31)22(33)25(39-15)37-13-7-4-8-14(17(13)24(35)36-11-12-5-2-1-3-6-12)38-26-23(34)21(32)19(30)16(10-28)40-26/h1-8,15-16,18-23,25-34H,9-11H2/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 benzyl 2,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate 568.18 101857079 BXGC0018497 Aglinin D C30H50O4 XVGPORFVRYBSFJ-FASUEVNJSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CCC(O1)(O)C(O)(C)C)C)C InChI=1S/C30H50O4/c1-24(2)21-12-16-28(7)22(26(21,5)14-13-23(24)31)10-9-19-20(11-15-27(19,28)6)29(8)17-18-30(33,34-29)25(3,4)32/h19-22,32-33H,9-18H2,1-8H3/t19-,20+,21+,22-,26+,27-,28-,29+,30?/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 474.37 15887714 BXGC0018498 Crinamabine C16H19NO5 JGIXBILANPPASC-KSYCFECVSA-N O[C@H]1CC[C@@]2([C@]3([C@H]1O)CCN2Cc1c3cc2OCOc2c1)O InChI=1S/C16H19NO5/c18-11-1-2-16(20)15(14(11)19)3-4-17(16)7-9-5-12-13(6-10(9)15)22-8-21-12/h5-6,11,14,18-20H,1-4,7-8H2/t11-,14-,15+,16-/m0/s1 305.13 15378991 BXGC0018499 (3S)-3-Acetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane C21H26O5 FNZIZWQXFYAOOE-IBGZPJMESA-N CC(=O)O[C@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(cc1)O InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m0/s1 [(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate 358.18 49831950 CHEMBL1270153 BXGC0018500 songbaisine C27H41NO3 YQGYDJYDIWCHOB-SZKIHVIJSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C2=C(C)[C@@]3(CC[C@@H]12)O[C@@H]1[C@H]([C@@H]3C)NC[C@H](C1)C)C InChI=1S/C27H41NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h14,16-21,23-24,28-29H,5-13H2,1-4H3/t14-,16-,17-,18-,19-,20-,21-,23+,24-,26-,27+/m0/s1 (3S,3'S,3'aS,4aS,6'S,6aS,6bS,7'aS,9S,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one 427.31 197469 BXGC0018501 n.a C38H50O21 JXRBUKCEZLRNOI-VMPITWQZSA-N OCC1OC(OCC2OC(OCCc3ccc(c(c3)O)O)C(C(C2OC(=O)/C=C/c2ccc(c(c2)O)O)OCC2OC(C)C(C(C2O)O)O)OC(=O)C)C(C(C1O)O)O InChI=1S/C38H50O21/c1-16-28(46)31(49)30(48)25(55-16)14-53-35-34(59-27(45)8-5-18-3-6-20(41)22(43)11-18)26(15-54-37-33(51)32(50)29(47)24(13-39)57-37)58-38(36(35)56-17(2)40)52-10-9-19-4-7-21(42)23(44)12-19/h3-8,11-12,16,24-26,28-39,41-44,46-51H,9-10,13-15H2, [5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 842.28 BXGC0018502 89G464XVIL C16H25NO VLGRWXYRKYWRPX-VSRLVKTQSA-N C/C=C\C=C/CC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4-,7-6-,11-10+,13-12+ (2E,4E,8Z,10Z)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide 247.19 11413953 CHEMBL463546 BXGC0018503 n.a C34H40O9 YWPUDSYPVZVGNW-XHPNYCGVSA-N CO[C@@H]1[C@H]2C[C@H]3[C@@]4([C@H]1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=CC(O4)(C)C)[C@](C2=O)(C/C=C(\C(=O)O)/C)OC3(C)C InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/b17-11-/t20-,21-,23+,28-,33-,34-/m1/s1 592.27 BXGC0018504 Neodysidenin C17H23Cl6N3O2S MBVQTLXBQHZLRO-YFKTTZPYSA-N OC(=N[C@H](C(=O)N([C@@H](c1nccs1)C)C)C[C@@H](C(Cl)(Cl)Cl)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11+,12-/m0/s1 (2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide 542.96 15482063 50221404 CHEMBL392270 BXGC0018505 3,4-Dimethoxydalbergione C17H16O4 LJEJBLOFFDLRIH-GFCCVEGCSA-N C=C[C@@H](C1=CC(=O)C(=C(C1=O)OC)OC)c1ccccc1 InChI=1S/C17H16O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12H,1H2,2-3H3/t12-/m1/s1 2,3-dimethoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione 284.1 115019 CHEMBL1591258 BXGC0018506 n.a C20H22O7 LWLOALZBDOVWAE-VQTJNVASSA-N O=CC=Cc1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/t19-,20+/m0/s1 374.14 BXGC0018507 Cymarose C7H14O4 DBDJCJKVEBFXHG-DIWXZTFISA-N CO[C@@H]1CC(O)O[C@H]([C@@H]1O)C InChI=1S/C7H14O4/c1-4-7(9)5(10-2)3-6(8)11-4/h4-9H,3H2,1-2H3/t4-,5+,6?,7-/m0/s1 (4R,5S,6S)-4-methoxy-6-methyloxane-2,5-diol 162.09 12312898 BXGC0018508 Platyphylline C18H27NO5 BTHCJHQOYFUIMG-APAQCFQISA-N C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@H]3[C@H](OC1=O)CCN3CC2 InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14-,15+,18+/m1/s1 337.19 11900051 BXGC0018509 nardoaristolone B C14H18O2 JFKBBEXHGRBITG-KGGBIUIESA-N O=C1C[C@@H](C)[C@]2(C(=C1)C(=O)[C@@H]1[C@H]2C1(C)C)C InChI=1S/C14H18O2/c1-7-5-8(15)6-9-11(16)10-12(13(10,2)3)14(7,9)4/h6-7,10,12H,5H2,1-4H3/t7-,10-,12+,14+/m1/s1 (1aS,1bR,2R,6aR)-1,1,1b,2-tetramethyl-1a,2,3,6a-tetrahydrocyclopropa[a]indene-4,6-dione 218.13 71583464 BXGC0018510 aconitine C34H47NO11 XFSBVAOIAHNAPC-RDWNBWGZSA-N COC[C@@]12CN(CC)[C@@H]3C4([C@@H]2[C@@H](OC)[C@@H]3[C@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29-,3 645.31 71313016 BXGC0018511 n.a C21H20O6 LGJWBTKCQLVCIA-SFHLNBCPSA-N CO[C@H]1[C@H]2[C@@H](COc3c2cc(OC)c(c3)OC)Oc2c1ccc1c2cco1 InChI=1S/C21H20O6/c1-22-16-8-13-15(9-17(16)23-2)26-10-18-19(13)21(24-3)12-4-5-14-11(6-7-25-14)20(12)27-18/h4-9,18-19,21H,10H2,1-3H3/t18-,19-,21-/m1/s1 368.13 BXGC0018512 3-O-(6-O-alpha-D-Galactopyranosyl-beta-D-galactopyranosyl)-L-glycerol C15H28O13 CPJPQXHWHOMKBP-HQDWSMQCSA-N OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C15H28O13/c16-1-5(18)3-25-14-13(24)11(22)9(20)7(28-14)4-26-15-12(23)10(21)8(19)6(2-17)27-15/h5-24H,1-4H2/t5-,6-,7-,8+,9+,10+,11+,12-,13-,14-,15+/m1/s1 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 416.15 44575502 CHEMBL472021 BXGC0018513 3,5-DIMETHOXYBENZOIC ACID C9H10O4 IWPZKOJSYQZABD-UHFFFAOYSA-N COc1cc(OC)cc(c1)C(=O)O InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11) 3,5-dimethoxybenzoic acid 182.06 14332 CHEMBL488610 BXGC0018514 Britanin C19H26O7 JXEGMONJOSAULB-PHGZOOGPSA-N CC(=O)O[C@H]1[C@H]2[C@H](C[C@H]([C@H]3[C@@]1(C)[C@H](O)C[C@@H]3OC(=O)C)C)OC(=O)C2=C InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14-,15-,16-,17+,19-/m1/s1 [(3aS,5R,5aS,6S,8R,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate 366.17 11875880 BXGC0018515 Syagrusin A C27H22O9 TUMHIXYHDHGIOY-MGWJCWDMSA-N Oc1cc(O)c2c(c1)[C@@H]1CC(=C[C@@H]([C@]1(C2=O)O)c1cc(O)c(c(c1)O)O)/C=C/c1cc(O)cc(c1)O InChI=1S/C27H22O9/c28-15-3-12(4-16(29)9-15)1-2-13-5-19(14-7-22(32)25(34)23(33)8-14)27(36)20(6-13)18-10-17(30)11-21(31)24(18)26(27)35/h1-5,7-11,19-20,28-34,36H,6H2/b2-1+/t19-,20+,27+/m1/s1 (1R,4aS,9aR)-3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,8,9a-trihydroxy-1-(3,4,5-trihydroxyphenyl)-4,4a-dihydro-1H-fluoren-9-one 490.13 46223215 BXGC0018516 uncarinic acid A C40H56O7 HIFZHAYMNQEZKV-YFMQWVBVSA-N COc1cc(/C=C\C(=O)OC[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)CC(CC4)(C)C)C(=O)O)ccc1O InChI=1S/C40H56O7/c1-35(2)18-19-39(34(44)45)20-21-40(24-47-33(43)13-9-25-8-11-28(41)29(22-25)46-7)26(27(39)23-35)10-12-31-37(5)16-15-32(42)36(3,4)30(37)14-17-38(31,40)6/h8-11,13,22,27,30-32,41-42H,12,14-21,23-24H2,1-7H3,(H,44,45)/b13-9-/t27-,30-,31+,32-,3 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 648.4 100967916 CHEMBL4073121 BXGC0018517 Juncunol C18H18O NJPVIGLWQLAGIV-UHFFFAOYSA-N C=Cc1cc2CCc3c(c2cc1C)ccc(c3C)O InChI=1S/C18H18O/c1-4-13-10-14-5-6-15-12(3)18(19)8-7-16(15)17(14)9-11(13)2/h4,7-10,19H,1,5-6H2,2-3H3 7-ethenyl-1,6-dimethyl-9,10-dihydrophenanthren-2-ol 250.14 85926875 BXGC0018518 (e)-4-(3,4-dimethoxy-phenyl)but-3-en-1-yl palmitate C28H46O4 QDSIDCUOMBBSAD-HTXNQAPBSA-N CCCCCCCCCCCCCCCC(=O)OCC/C=C/c1ccc(c(c1)OC)OC InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(29)32-23-18-17-19-25-21-22-26(30-2)27(24-25)31-3/h17,19,21-22,24H,4-16,18,20,23H2,1-3H3/b19-17+ [(E)-4-(3,4-dimethoxyphenyl)but-3-enyl] hexadecanoate 446.34 21668972 BXGC0018519 sapindoside B C46H74O16 IAGSHEHQJJTLLR-FNINEVAMSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10, 882.5 161686 BXGC0018520 12-O-Tiglylphorbol-13-isobutyrate C29H40O8 MVWXLRYZCZSBKW-RXYGMQKRSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C InChI=1S/C29H40O8/c1-9-15(4)25(33)36-23-17(6)28(35)19(21-26(7,8)29(21,23)37-24(32)14(2)3)11-18(13-30)12-27(34)20(28)10-16(5)22(27)31/h9-11,14,17,19-21,23,30,34-35H,12-13H2,1-8H3/b15-9+/t17-,19+,20-,21-,23-,27-,28-,29-/m1/s1 516.27 73350378 50067483 CHEMBL2375787 BXGC0018521 Nordihydrocapsacine C17H27NO3 SZBIRQGCLHIEMW-UHFFFAOYSA-N COc1ccc(cc1O)CN=C(CCCCCC(C)C)O InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-16(21-3)15(19)11-14/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) N-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methyloctanamide 293.2 5320207 BXGC0018522 AIDS092934 C19H26O4 CDNUINONZTWWCE-ODWUICSLSA-N CC[C@@H](/C=C(/C=C/C1=CC2=CC(=O)[C@@]([C@H]([C@@H]2CO1)O)(C)O)\C)C InChI=1S/C19H26O4/c1-5-12(2)8-13(3)6-7-15-9-14-10-17(20)19(4,22)18(21)16(14)11-23-15/h6-10,12,16,18,21-22H,5,11H2,1-4H3/b7-6+,13-8+/t12-,16+,18-,19+/m0/s1 (7S,8S,8aS)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 318.18 10710679 BXGC0018523 Luciculine C22H33NO3 AZAZKLKDEOMJBJ-OLOAVZRQSA-N CCN1C[C@]2(C)CC[C@@H](C34C1C(C[C@H]23)C12[C@H]4C[C@@H]([C@H](C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13?,14+,15-,16-,17+,18?,19-,20+,21?,22?/m1/s1 359.25 165280 BXGC0018524 Cadinol isomer C15H24 WRHGORWNJGOVQY-YMAMQOFZSA-N CC1=C[C@H]2C(CC1)C(=C)CCC2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13?,14?,15-/m1/s1 (8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene 204.19 91747945 BXGC0018525 Isonerylgeraniol-18-oic acid C20H32O3 USXGDFAHMRCBBX-AGZUIYMTSA-N OC/C=C(/CC/C=C(/CC/C=C(\C(=O)O)/CCC=C(C)C)\C)\C InChI=1S/C20H32O3/c1-16(2)8-5-12-19(20(22)23)13-7-11-17(3)9-6-10-18(4)14-15-21/h8-9,13-14,21H,5-7,10-12,15H2,1-4H3,(H,22,23)/b17-9+,18-14+,19-13- (2Z,6E,10E)-12-hydroxy-6,10-dimethyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid 320.24 11232455 BXGC0018526 Senegose M C56H70O32 XKJTWCSAAJKJKE-SXCREAKNSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C56H70O32/c1-76-29-17-25(9-14-28(29)63)11-15-35(64)77-23-56(50(39(68)32(20-59)87-56)86-51(75)26-5-3-2-4-6-26)88-55-49(85-53-44(73)41(70)38(67)31(19-58)79-53)48(47(34(22-61)81-55)82-36(65)16-10-24-7-12-27(62)13-8-24)84-54-45(74)42(71)46(33(21-60)8 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5- 1254.39 6326006 BXGC0018527 Neomenthyl acetate C12H22O2 XHXUANMFYXWVNG-MVWJERBFSA-N C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C)C(C)C InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12+/m0/s1 [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate 198.16 6432249 BXGC0018528 2-aminopropanol C3H9NO BKMMTJMQCTUHRP-UHFFFAOYSA-N CC(CO)N InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3 2-aminopropan-1-ol 75.07 5126 CHEMBL116663 BXGC0018529 n.a C38H43NO8 WLXNUKVLYVVJHA-RPGREDSLSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)c2cccnc2)C[C@H]2[C@@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](CC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C InChI=1S/C38H43NO8/c1-21-16-29-30(37(29,6)7)18-32(46-36(44)27-14-11-15-39-20-27)23(3)34(45-24(4)40)33-28(17-31(42)26-12-9-8-10-13-26)22(2)19-38(33,35(21)43)47-25(5)41/h8-16,20,22,28-30,32-34H,3,17-19H2,1-2,4-7H3/b21-16+/t22-,28-,29-,30-,32+,33+,34-,38+/m0 641.3 BXGC0018530 n.a C30H48O VCSUEBHOPYPRPB-NINURKHCSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC=C1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h12,20-21,23-25,31H,1,9-11,13-18H2,2-8H3/t20-,21+,23+,24-,25+,27+,28-,29+,30+/m0/s1 424.37 BXGC0018531 n.a C30H46O7 VGTALXLMFZXQSK-RESWFBSWSA-N OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O)O)CC(CC3)(C)C)C(=O)O InChI=1S/C30H46O7/c1-25(2)10-11-29(24(36)37)12-13-30(16-31)17(18(29)14-25)6-7-20-26(3)15-19(32)22(33)28(5,23(34)35)21(26)8-9-27(20,30)4/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/t18-,19-,20+,21-,22-,26+,27+,28-,29-,30-/m0/s1 518.32 BXGC0018532 3beta-Acetoxy-13beta,28-epoxyoleanane-16alpha-ol C32H52O4 RMULYENLFAKEHH-HXWUASAJSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)C[C@H]([C@@]1([C@H]3CC(C)(C)CC1)CO2)O)C)C InChI=1S/C32H52O4/c1-20(33)36-25-11-12-28(6)21(27(25,4)5)9-13-29(7)22(28)10-14-32-23-17-26(2,3)15-16-31(23,19-35-32)24(34)18-30(29,32)8/h21-25,34H,9-19H2,1-8H3/t21-,22+,23+,24+,25-,28-,29+,30-,31+,32-/m0/s1 500.39 101426128 BXGC0018533 tenuiorin C26H24O10 HTOPMCGBOADATG-UHFFFAOYSA-N COc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)OC InChI=1S/C26H24O10/c1-12-6-15(33-4)9-18(27)22(12)25(31)36-17-8-14(3)23(20(29)11-17)26(32)35-16-7-13(2)21(19(28)10-16)24(30)34-5/h6-11,27-29H,1-5H3 [3-hydroxy-4-(3-hydroxy-4-methoxycarbonyl-5-methylphenoxy)carbonyl-5-methylphenyl] 2-hydroxy-4-methoxy-6-methylbenzoate 496.14 10391110 BXGC0018534 8-Isopentenyllimettin C16H18O4 FFNZQIVNQOWUPG-WAYWQWQTSA-N COc1cc(OC)c2c(c1/C=C\C(C)C)oc(=O)cc2 InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-10H,1-4H3/b6-5- 5,7-dimethoxy-8-[(Z)-3-methylbut-1-enyl]chromen-2-one 274.12 5318625 BXGC0018535 n.a C10H20O4 NKYSPMJOKCOMFJ-LRPJSKTQSA-N OC[C@@]([C@@H]1C[C@H](O)[C@@H]([C@@H](C1)O)C)(O)C InChI=1S/C10H20O4/c1-6-8(12)3-7(4-9(6)13)10(2,14)5-11/h6-9,11-14H,3-5H2,1-2H3/t6-,7+,8-,9+,10-/m0/s1 204.14 BXGC0018536 n.a C53H86O23 MNTMKESYFRNNRE-RVFOQZMXSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@H]([C@]5(C)CO)O[C@H]5OC[C@@H]([C@H]([C@@H]5O[C@H]5O[C@@H](CO)[C@@H]([C@H]([C@@H]5O)O)O)O)O)[C@H]4CC(CC3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O) InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-45-41(67)38(64)35(61)28(73-45)21-70-43-39(65)36(62)33(59)26(18-54)71-43)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-56)29(49)9-12-52(30,51)6)74-46-42(32(58)25(57)20-69-46)75-44-40(66)37(63)34(60)27(1 1090.56 BXGC0018537 (Z)-14-Tricosenyl formate C24H46O2 IPIOINHYLACFOP-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCCCCCCOC=O InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-24-25/h9-10,24H,2-8,11-23H2,1H3/b10-9- [(Z)-tricos-14-enyl] formate 366.35 5364716 BXGC0018538 1-Methyl-4-isoallyl-cyclohexane C10H18 YDFSNGYYRPSYIJ-ONEGZZNKSA-N C/C=C/C1CCC(CC1)C InChI=1S/C10H18/c1-3-4-10-7-5-9(2)6-8-10/h3-4,9-10H,5-8H2,1-2H3/b4-3+ 1-methyl-4-[(E)-prop-1-enyl]cyclohexane 138.14 5319687 BXGC0018539 Schizonepetoside E C16H28O8 IRZZAYRPVZPEKL-UHFFFAOYSA-N OCC1OC(OCC(C2CCC(CC2=O)C)(O)C)C(C(C1O)O)O InChI=1S/C16H28O8/c1-8-3-4-9(10(18)5-8)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3 2-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-5-methylcyclohexan-1-one 348.18 46173963 BXGC0018540 n.a C25H34O6 ZHQUHDHFPDBIHU-CAIFHESVSA-N C[C@@H](C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O)O InChI=1S/C25H34O6/c1-17(26)11-8-6-5-7-9-12-20(27)31-19-15-18-16-30-22(28)25(18,29)24(4)14-10-13-23(2,3)21(19)24/h5-9,12,15,17,19,21,26,29H,10-11,13-14,16H2,1-4H3/b7-5+,8-6+,12-9+/t17-,19+,21-,24-,25-/m0/s1 430.24 BXGC0018541 rehmaglutoside A C24H30O10 UHNGWGBLRLGYHE-LKBMYYCMSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O10/c1-24(30)11-15(32-17(26)8-7-13-5-3-2-4-6-13)14-9-10-31-22(18(14)24)34-23-21(29)20(28)19(27)16(12-25)33-23/h2-10,14-16,18-23,25,27-30H,11-12H2,1H3/b8-7+/t14-,15+,16+,18+,19+,20-,21+,22-,23-,24-/m0/s1 [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-phenylprop-2-enoate 478.18 71453615 CHEMBL2177296 BXGC0018542 2,5-epoxy-2beta-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6alpha-olide C21H28O7 PDFFFCDISRKSLI-KSIAICTFSA-N C/C=C(/C(=O)O[C@H]1CC(=C)C[C@]2(O[C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@](C2)(C)OC)O)\C InChI=1S/C21H28O7/c1-7-12(3)18(22)26-14-8-11(2)9-21(24)10-20(5,25-6)17(28-21)16-15(14)13(4)19(23)27-16/h7,14-17,24H,2,4,8-10H2,1,3,5-6H3/b12-7+/t14-,15+,16-,17+,20+,21+/m0/s1 392.18 86289099 BXGC0018543 Aconitine C34H47NO11 XFSBVAOIAHNAPC-CZFAXEQISA-N COC[C@@]12CN(CC)[C@H]3[C@]4(C2[C@@H](OC)[C@@H]3[C@@]2(C3C4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26-,27+,28-,29-,3 645.31 6713948 BXGC0018544 n.a C15H21BrO3 NOYIFPKKLJWDFK-RMDNDNTRSA-N C#C/C=C\C[C@H]1O[C@H]2C[C@@H]1O[C@H](CC)[C@H](C[C@H]2O)Br InChI=1S/C15H21BrO3/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14-,15-/m0/s1 328.07 BXGC0018545 n.a C32H52O8 KKQQPVXVNRLUKV-QGINBHEBSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H]([C@@H]2C)[C@@]2([C@H](C1)[C@H]1CC[C@H]3[C@]([C@@H]1CC2)(C)C[C@@H]([C@H](C3)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C32H52O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)12-21-19-6-5-18-11-22(33)25(39-29-28(36)27(35)23(34)15-37-29)13-31(18,4)20(19)8-9-30(21,26)3/h16-29,33-36H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31+,32-/m1/s1 564.37 BXGC0018546 cycloxanthochymol C38H50O6 RALMOKVINHMHFN-MWVHARJDSA-N CC(=C)CC[C@@H]1C[C@]23C[C@H](CC=C(C)C)C([C@@](C3=O)(C(=O)C(=C2OC1(C)C)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11,13,16-17,19,26-27,39-40H,3,12,14-15,18,20-21H2,1-2,4-10H3/t26-,27+,37+,38+/m0/s1 602.36 25265782 CHEMBL1098256 BXGC0018547 N,N-Dimethyl-2-Naphtho[2,1-G][1,3]Benzodioxol-5-Ylethanamine C19H19NO2 FXTBDJZGDJJCQU-UHFFFAOYSA-N CN(CCc1cc2OCOc2c2c1ccc1c2cccc1)C InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3 N,N-dimethyl-2-naphtho[2,1-g][1,3]benzodioxol-5-ylethanamine 293.14 161379 69679 CHEMBL492418 BXGC0018548 n.a C15H26O2 YYJZEVFUWRXYOT-UXXRCYHCSA-N CC([C@H]1CC[C@]2([C@@H]1[C@H](O)C(=C)CC[C@H]2O)C)C InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)14(17)13(11)15/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15-/m1/s1 238.19 BXGC0018549 n.a C17H22O3 DQLVIRKZAZZWMC-KFWWJZLASA-N CC(=O)O[C@H]1C[C@@H]2[C@H](C=C1C)Cc1c(C2(C)C)occ1 InChI=1S/C17H22O3/c1-10-7-13-8-12-5-6-19-16(12)17(3,4)14(13)9-15(10)20-11(2)18/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15+/m1/s1 274.16 BXGC0018550 Isocarthamidin C15H12O6 NUNODKNZSZKXGY-LBPRGKRZSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(O)c(cc2O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-5,12,16-17,19-20H,6H2/t12-/m0/s1 (2S)-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 288.06 42608117 BXGC0018551 Gypenoside XVIII C54H92O22 ZEHLVDXLPKETHL-VBFCPHLJSA-N OC/C(=C/CCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CCC(C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)/C InChI=1S/C54H92O22/c1-23(20-55)11-10-15-54(9,76-49-45(68)41(64)37(60)29(74-49)22-70-47-43(66)39(62)35(58)25(3)72-47)26-12-17-53(8)33(26)27(56)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)75-48-44(67)40(63)36(59)28(73-48)21-69-46-42(65)38(61)34(57)24( (2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-17-[(E)-7-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-penta 1092.61 11968568 BXGC0018552 n.a C17H24O10 RAYZRCGMIDUTKS-IHSZSGBISA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H](OC)OC2=O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11+,12-,13+,14-,16+,17-/m1/s1 388.14 BXGC0018553 Septemloside III C79H128O42 KSMRIAWAPIWSTR-UWOCGBAKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@ InChI=1S/C79H128O42/c1-28-42(86)49(93)55(99)69(110-28)117-60-36(20-80)112-65(56(100)51(60)95)108-25-37-47(91)50(94)63(119-68-57(101)59(35(85)24-106-68)116-66-53(97)45(89)33(83)22-105-66)72(114-37)121-73(103)79-17-15-74(3,4)19-31(79)30-9-10-40-75(5)13-12-4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyo 1748.79 102222061 BXGC0018554 n.a C27H36O7 LLAJTJFAKATTTI-UHFFFAOYSA-N OCC1=CCC(OC1=O)C(C1CCC2(C1(C)CCC1C2CC2C3(C1(C)C(=O)C=CC3O)O2)O)C InChI=1S/C27H36O7/c1-14(19-5-4-15(13-28)23(31)33-19)16-9-11-26(32)18-12-22-27(34-22)21(30)7-6-20(29)25(27,3)17(18)8-10-24(16,26)2/h4,6-7,14,16-19,21-22,28,30,32H,5,8-13H2,1-3H3 472.25 BXGC0018555 n.a C26H28O16 NKFZLEYLWAFYEH-YHKKKKEQSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@H]([C@H]([C@H]1O)O)O InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17-,18+,20-,21-,24-,25-,26+/m1/s1 596.14 BXGC0018556 aceroside B1 C25H32O8 JTRDCQXYJNZURE-SQESJSQNSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)CCCC[C@H](CC3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-19-12-8-16-5-9-17(27)4-2-1-3-15-6-10-18(11-7-15)31-20(19)13-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21-,22-,23+,24-,25-/m1/s1 460.21 10863488 CHEMBL1778761 BXGC0018557 n.a C25H26O13 PYGQEDZSTFIHHP-FXSUHYAKSA-N COc1cc(cc(c1O)OC)C(=O)O[C@H]1C[C@@](O)(C[C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)C(=O)O InChI=1S/C25H26O13/c1-35-17-8-13(9-18(36-2)21(17)30)23(31)37-19-11-25(34,24(32)33)10-16(28)22(19)38-20(29)6-4-12-3-5-14(26)15(27)7-12/h3-9,16,19,22,26-28,30,34H,10-11H2,1-2H3,(H,32,33)/b6-4+/t16-,19-,22+,25-/m0/s1 (1S,3S,4R,5S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid 534.14 46185596 CHEMBL1088452 BXGC0018558 Deltoside C51H82O23 GOIJLHXMWHHLLJ-AVDKGQRBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3C(C)C3(O4)CC[C@H](C(O3)O[C@@H]3O[C@H](CO)C([C@@H](C3O)O)O)C)C)C2)C)C([C@H](C1O[C@@H]1O[C@H](CO)C([C@@H](C1O)O)O)O)O[C@@H]1OC(C)[C@@H](C(C1O)O)O InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-40(63)37(60)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-38(61)35(58)32(55)21(3)65-45)41(64)42(30(18-54)69-48)70-46-39(62)36(59)33(56)28(16-5 1062.52 5316510 BXGC0018559 n.a C12H24O4S8 ZTTVBVYURKHFBD-QDMLRJGXSA-N O[C@@H]1CSSC[C@H](O)CSSC[C@@H](CSSC[C@H](CSSC1)O)O InChI=1S/C12H24O4S8/c13-9-1-17-18-3-10(14)4-21-22-7-12(16)8-24-23-6-11(15)5-20-19-2-9/h9-16H,1-8H2/t9-,10-,11-,12+ 487.94 BXGC0018560 n.a C16H28O7 JXMXFGPPBZXWNK-VFZRXWHTSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](C=C[C@@]2(C)O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,21)11(6-9)23-15-14(20)13(19)12(18)10(7-17)22-15/h4-5,8-15,17-21H,6-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,16-/m1/s1 332.18 BXGC0018561 Licorisoflavan A C27H32O6 AXLJPECJCPNXRX-FQEVSTJZSA-N COc1cc2OC[C@H](C(=O)c2c(c1CC=C(C)C)OC)c1ccc(c(c1O)CC=C(C)C)O InChI=1S/C27H32O6/c1-15(2)7-9-18-21(28)12-11-17(25(18)29)20-14-33-23-13-22(31-5)19(10-8-16(3)4)27(32-6)24(23)26(20)30/h7-8,11-13,20,28-29H,9-10,14H2,1-6H3/t20-/m0/s1 (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 452.22 46232311 CHEMBL598721 BXGC0018562 n.a C13H20O4 MATCXQMBPPFUJB-LLVKDONJSA-N CC(CCCC(=O)OC[C@@H]1COC(=O)C1=C)C InChI=1S/C13H20O4/c1-9(2)5-4-6-12(14)16-7-11-8-17-13(15)10(11)3/h9,11H,3-8H2,1-2H3/t11-/m1/s1 240.14 BXGC0018563 ginkgolide A C20H24O9 FPUXKXIZEIDQKW-WDLLEOQQSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)C[C@H]([C@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18-,19-,20-/m1/s1 408.14 46783823 BXGC0018564 n.a C16H22O4 IUQWADKHTZKHCO-NGOBNIPXSA-N COC(=O)C(=C)C1=C[C@@]2(C)[C@@H](CC1=O)CC[C@@H]([C@@H]2C)O InChI=1S/C16H22O4/c1-9(15(19)20-4)12-8-16(3)10(2)13(17)6-5-11(16)7-14(12)18/h8,10-11,13,17H,1,5-7H2,2-4H3/t10-,11+,13-,16+/m0/s1 methyl 2-[(4aR,7S,8R,8aR)-7-hydroxy-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]prop-2-enoate 278.15 21602836 BXGC0018565 n.a C39H56O7 HPMISKMGPYJSBC-XTULUMMSSA-N COc1cc(/C=C\C(=O)OC[C@]2(C)[C@@H](O)[C@H](O)C[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3O)CCC(C2)(C)C)C)C)ccc1O InChI=1S/C39H56O7/c1-34(2)16-18-39(22-34)19-17-37(5)25(32(39)43)10-12-30-35(3)21-27(41)33(44)36(4,29(35)14-15-38(30,37)6)23-46-31(42)13-9-24-8-11-26(40)28(20-24)45-7/h8-11,13,20,27,29-30,32-33,40-41,43-44H,12,14-19,21-23H2,1-7H3/b13-9-/t27-,29-,30-,32-,33 [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 636.4 76324769 CHEMBL3104846 BXGC0018566 Lycocernuine C16H26N2O2 IPJWEZOVCXECOG-UHFFFAOYSA-N CC1CC2CC3CCCC(=O)N3C3N2C(C1)C(O)CC3 InChI=1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3 278.2 613043 BXGC0018567 n.a C18H28O5 KNMTVSXNKQTBFZ-UQOMUDLDSA-N OC(=O)CC(=O)OCC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(O)(C)C InChI=1S/C18H28O5/c1-11-4-7-15(18(2,3)22)14-8-12(5-6-13(11)14)10-23-17(21)9-16(19)20/h8,11,13-15,22H,4-7,9-10H2,1-3H3,(H,19,20)/t11-,13+,14+,15-/m1/s1 324.19 BXGC0018568 Erythrinin A C20H16O4 GGGQCONNJCHXIR-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)cc1c(c2)OC(C=C1)(C)C InChI=1S/C20H16O4/c1-20(2)8-7-13-9-15-18(10-17(13)24-20)23-11-16(19(15)22)12-3-5-14(21)6-4-12/h3-11,21H,1-2H3 7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 320.1 10381321 BXGC0018569 de-O-methyllasiodiplodin C16H22O4 NFEVFCAOVZCHBN-NSHDSACASA-N C[C@H]1CCCCCCCc2c(C(=O)O1)c(O)cc(c2)O InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-13(17)10-14(18)15(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m0/s1 (9S)-13,15-dihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 278.15 14562695 BXGC0018570 Hyperoside C21H20O12 OVSQVDMCBVZWGM-YSBXYMAXSA-N OC[C@@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 5318574 BXGC0018571 (3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-Octahydro-4-hydroxy-10-[[6-O-[(4-hydroxyphenyl)acetyl]-beta-D-glucopyranosyl]oxymethyl]-3-methylene-2-oxocyclodeca[b]furan-6-carbaldehyde C29H34O12 NGDUYKZDYOOZLX-IPTIBXCDSA-N O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2)/CO[C@@H]1O[C@H](COC(=O)Cc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H34O12/c1-15-24-20(32)9-17(12-30)3-2-4-18(10-21(24)40-28(15)37)13-39-29-27(36)26(35)25(34)22(41-29)14-38-23(33)11-16-5-7-19(31)8-6-16/h3,5-8,10,12,20-22,24-27,29,31-32,34-36H,1-2,4,9,11,13-14H2/b17-3+,18-10-/t20-,21+,22+,24+,25+,26-,27+,29+/m0 [(2R,3S,4S,5R,6R)-6-[[(3aR,4S,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate 574.21 101701130 BXGC0018572 Naucleidinal C20H16N2O3 NUEMHBSQEQAODX-UHFFFAOYSA-N O=CC1=c2c(=COC1C)cc1n(c2=O)CCc2c1[nH]c1c2cccc1 InChI=1S/C20H16N2O3/c1-11-15(9-23)18-12(10-25-11)8-17-19-14(6-7-22(17)20(18)24)13-4-2-3-5-16(13)21-19/h2-5,8-11,21H,6-7H2,1H3 332.12 5320034 BXGC0018573 Quinquenoside II C62H104O24 KRCPFRPUBYFDPP-OKBYIFLJSA-N CCCCC/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C InChI=1S/C62H104O24/c1-10-11-12-13-14-17-40(66)78-28-35-44(69)47(72)51(76)55(82-35)85-53-49(74)43(68)34(27-64)81-57(53)84-39-20-22-59(6)37(58(39,4)5)19-24-60(7)38(59)25-32(65)41-31(18-23-61(41,60)8)62(9,21-15-16-30(2)3)86-56-52(77)48(73)45(70)36(83-56)29- [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)ox 1232.69 101945295 BXGC0018574 n.a C26H32O12 VXYKGOAXVHSLDD-ZMEDYQABSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@]2(O)C(=O)OC[C@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,26-/m1/s1 536.19 BXGC0018575 n.a C55H72N4O6 SVNJLRKERVRIRJ-BTMCAZCFSA-N COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3[nH]c(=Cc4[nH]c(C=C5N=C2C(=C5C)C1=O)c(CC)c4C=O)c(c3C)C=C InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,56-57H,1 884.55 BXGC0018576 2-Hydroxyemodin 1-Methyl Ether C16H12O6 JGWNHIDADWFGIJ-UHFFFAOYSA-N COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)cc(c1)O InChI=1S/C16H12O6/c1-6-3-8-12(16(22-2)13(6)19)15(21)11-9(14(8)20)4-7(17)5-10(11)18/h3-5,17-19H,1-2H3 2,6,8-trihydroxy-1-methoxy-3-methylanthracene-9,10-dione 300.06 10086148 CHEMBL479129 BXGC0018577 n.a C15H22O3 TXSIFZZILWRCIY-NGVKRBHHSA-N C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2[C@H](CC(=CCC1)C)O)C InChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5?,10-8+/t11-,12-,13+,14+/m0/s1 250.16 BXGC0018578 glucoraphanin C12H23NO10S3 GMMLNKINDDUDCF-SISVVIKZSA-N OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)CCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/t7-,9-,10+,11-,12+,25?/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-methylsulfinyl-N-sulfooxypentanimidothioate 437.05 656557 BXGC0018579 Xerophilusin D C20H26O6 AEKXPCBWZDPSDU-ODPFNFGWSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)O[C@H]2[C@@]43CCC[C@]([C@H]4[C@@H]1O)(CO2)C InChI=1S/C20H26O6/c1-9-10-4-5-11-18-7-3-6-17(2)8-25-16(18)26-20(24,15(23)12(17)18)19(11,13(9)21)14(10)22/h10-12,14-16,22-24H,1,3-8H2,2H3/t10-,11-,12+,14+,15-,16-,17-,18+,19-,20-/m0/s1 362.17 44445775 CHEMBL252120 BXGC0018580 octopaminium C8H11NO2 QHGUCRYDKWKLMG-UHFFFAOYSA-O [NH3+]CC(c1ccc(cc1)O)O InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1 4-(2-amino-1-hydroxyethyl)phenol;hydron 154.09 21680226 36022 BXGC0018581 n.a C37H50O10 LJMGPHPBWGVOEW-YGBGHXOCSA-N CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H](OO)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,3 654.34 71712660 CHEMBL2375489 BXGC0018582 Palustridine C18H31N3O3 TYRJPNHABXLXHV-UHFFFAOYSA-N O=CN1CCCN2C(CC=CC2C(CC)O)CC(=NCCCC1)O InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24) 17-(1-hydroxypropyl)-11-oxo-1,5,10-triazabicyclo[11.4.0]heptadec-15-ene-5-carbaldehyde 337.24 5320389 BXGC0018583 (+)-Ampelopsin F C28H22O6 LJHNYAXAPRDORG-WGPYEGLQSA-N Oc1ccc(cc1)C1[C@H]2c3cc(O)cc(c3[C@H]([C@@H]1c1c2c(O)cc(c1)O)c1ccc(cc1)O)O InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24?,27+,28-/m1/s1 454.14 46230189 CHEMBL605761 BXGC0018584 deoxyaconitine C34H47NO10 PHASMOUKYDUAOZ-IXLJIIPOSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+ 629.32 21598997 CHEMBL2062827 BXGC0018585 bayogenin C30H48O5 RWNHLTKFBKYDOJ-JEERONPWSA-N OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 12305221 50346623 CHEMBL1797308 BXGC0018586 n.a C27H24O16 QLCNJZHWGARWON-GWBCVVOASA-N O[C@H]1C(=O)O[C@H]2[C@@H]1O[C@H]([C@@H]2O[C@@H]1O[C@H]2[C@@H]([C@H]1O)OC(=O)[C@@H]2O)Oc1cc(O)c2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)O InChI=1S/C27H24O16/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)38-13)37-27-23(22-20(42-27)17(33)25(36)40-22)43-26-18(34)21-19(41-26)16(32)24(35)39-21/h1-5,13,16-23,26-30,32-34H,6H2/t13-,16+,17+,18+,19+,20+,21+,22-,23+,26-,27+/m0/s1 604.11 BXGC0018587 n.a C19H30O11 HUVIXLWRQSMCLN-YMUDEPAFSA-N COC(C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3/t9-,10+,12-,14-,15+,16-,18+,19-/m1/s1 434.18 BXGC0018588 5alpha-Hydroxysophocarpine C15H22N2O2 RWGCPRXNEWRKMS-QHSBEEBCSA-N O=C1C=CC[C@H]2N1C[C@]1(O)CCCN3[C@@H]1[C@@H]2CCC3 InChI=1S/C15H22N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h1,6,11-12,14,19H,2-5,7-10H2/t11-,12-,14-,15-/m1/s1 262.17 15385686 CHEMBL3588877 BXGC0018589 naringin C27H32O14 DFPMSGMNTNDNHN-CSIAVLANSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16+,18-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1 (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 580.18 5284651 BXGC0018590 16-Oxodelavaine C20H21NO6 TYRCFOVJFBOYRA-UHFFFAOYSA-N COC1=C(OC)C2C3(CC1=O)CC(=O)N(C2Cc1c3cc2OCOc2c1)C InChI=1S/C20H21NO6/c1-21-12-4-10-5-14-15(27-9-26-14)6-11(10)20(8-16(21)23)7-13(22)18(24-2)19(25-3)17(12)20/h5-6,12,17H,4,7-9H2,1-3H3 371.14 5320322 BXGC0018591 n.a C22H28O6 YGMPFLMYCKNEEV-FNJLFZHTSA-N CC(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2[C@@]1(O)CC[C@H]1[C@@]2(C)C=CC(=O)C1(C)C InChI=1S/C22H28O6/c1-11-17-13(28-19(11)25)10-15-21(5)8-7-16(24)20(3,4)14(21)6-9-22(15,26)18(17)27-12(2)23/h7-8,13-15,18,26H,6,9-10H2,1-5H3/t13-,14-,15+,18+,21-,22+/m1/s1 388.19 BXGC0018592 n.a C40H56O3 JRHJXXLCNATYLS-HYHFCDFPSA-N C/C(=C/C=C/C=C(\C=C/C=C(/[C@H]1C=C2[C@@](O1)(C)C[C@@H](CC2(C)C)O)\C)/C)/C=C/C=C(/C=C/[C@@H]1C(=C[C@H](CC1(C)C)O)C)\C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14-,22-21+,28-15-,29-16-,30-18+,31-20+/t33-,34-,35-,36 584.42 BXGC0018593 n.a C27H36O12 GWDZRGQRNHELQM-JTYXZCKMSA-N OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1CO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16-,20+,22+,25-,27+/m1/s1 552.22 BXGC0018594 Wuweizisu B C23H28O6 RTZKSTLPRTWFEV-OLZOCXBDSA-N COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1 400.19 158103 CHEMBL402435 BXGC0018595 taxumairol F C30H42O13 IPUWXKDQBBTGBE-IVYORAKTSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@@H](OC(=O)C)C[C@@H]([C@@]3([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)C)OC3)OC(=O)C InChI=1S/C30H42O13/c1-13-19(36)11-30(37)26(43-18(6)35)24-28(9,20(39-14(2)31)10-21(40-15(3)32)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1 610.26 5321730 BXGC0018596 (4R)-17-Acetoxykauran-18-oic acid C22H34O4 DPBCVQQQIVNUMJ-BDTXQGIKSA-N CC(=O)OC[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C22H34O4/c1-14(23)26-13-16-12-22-10-7-17-20(2,18(22)6-5-15(16)11-22)8-4-9-21(17,3)19(24)25/h15-18H,4-13H2,1-3H3,(H,24,25)/t15-,16-,17+,18+,20-,21-,22+/m1/s1 362.25 102425890 BXGC0018597 n.a C18H17NO4 GQAQEZUJJKQLJG-CYBMUJFWSA-N CON1[C@@H]2Cc3ccccc3c3c2c(C1=O)cc(c3OC)OC InChI=1S/C18H17NO4/c1-21-14-9-12-15-13(19(23-3)18(12)20)8-10-6-4-5-7-11(10)16(15)17(14)22-2/h4-7,9,13H,8H2,1-3H3/t13-/m1/s1 311.12 BXGC0018598 n.a C69H112O38 KNIUNCDJKFUNCH-WHXQAWDESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O InChI=1S/C69H112O38/c1-25-49(102-56-47(89)50(30(77)19-94-56)103-61-53(91)68(93,23-74)24-97-61)43(85)46(88)57(98-25)105-52-37(79)29(76)18-95-60(52)107-62(92)69-12-11-63(2,3)13-27(69)26-7-8-34-64(4)14-28(75)54(67(21-72,22-73)35(64)9-10-65(34,5)66(26,6)15-36 1548.68 BXGC0018599 hydroxymethylenetanshinquinone C18H14O4 RUJKJFRMCYQMLH-CYBMUJFWSA-N O[C@@H]1CCc2c(C1=C)ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C18H14O4/c1-8-7-22-18-12-4-3-10-9(2)13(19)6-5-11(10)15(12)17(21)16(20)14(8)18/h3-4,7,13,19H,2,5-6H2,1H3/t13-/m1/s1 (7R)-7-hydroxy-1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 294.09 92288941 BXGC0018600 n.a C35H49NO10 GAZDXIGXYWVWQX-WOJYPANGSA-N COC[C@]12CC[C@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccc(cc2)OC)([C@@H](C1)OC)O)OC(=O)C)OC InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23-,24-,25-,26+,27+,28-,29-,30-,32+,33+,34-,35+ 643.34 BXGC0018601 .beta.-Cubebene C15H24 FSRZGYRCMPZNJF-MDKBLUTQSA-N CC([C@@H]1CC[C@H](C23C1C2C(=C)CC3)C)C InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13?,14?,15?/m1/s1 204.19 6432083 BXGC0018602 4S-Methylheptan-3-one C8H16O MVLRILUUXLBENA-ZETCQYMHSA-N CCC[C@@H](C(=O)CC)C InChI=1S/C8H16O/c1-4-6-7(3)8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 (4S)-4-methylheptan-3-one 128.12 11457703 BXGC0018603 n.a C22H34N2 CUBFRIYMPHETLI-LJZXKFISSA-N CNC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]12[C@H]3CC[C@@H]2[C@@H](NC1)C InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,12,14,17-20,23-24H,5-11,13H2,1-3H3/t14-,17+,18+,19-,20-,21-,22-/m0/s1 326.27 BXGC0018604 n.a C116H76O74 SHZPIKJKQRXVBW-YEZQQODFSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@H]4[C@@H](O[C@H]5[C@H]([C@@H]4OC(=O)c4c(c2c(c1O)O)c(O)c(c(c4)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC5)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@@H]4[C@H InChI=1S/C116H76O74/c117-29-1-17(2-30(118)60(29)128)101(158)185-97-93-43(15-174-102(159)18-3-31(119)61(129)72(140)45(18)48-21(106(163)182-93)6-34(122)64(132)75(48)143)179-115(172)99(97)188-111(168)27-10-38(126)68(136)88(156)90(27)176-41-13-26-52(80(148)71 2652.22 BXGC0018605 Quercetin 3,4'-dimethyl ether 7-rutinoside C29H34O16 ZGHMHQGZMJLPND-GGQHDFQOSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)OC InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(45-17)43-12-7-14(31)18-16(8-12)44-26(27(40-3)21(18)34)11-4-5-15(39-2)13(30)6-11/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29+/m0/s1 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 638.18 5495545 CHEMBL451435 BXGC0018606 n.a C30H46O6 LQLFLMUUMZHKFV-QOWVZFTCSA-N OC[C@@]1(C)C(=O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-21,23,31-32,34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,23+,26+,27-,28-,29-,30+/m1/s1 (1S,4aR,6aR,6aS,6bR,8aR,9S,11R,12aR,14bS)-1,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 502.33 53393002 BXGC0018607 Tanshinone Iib C19H18O4 XDUXBBDRILEIEZ-UHFFFAOYSA-N OCC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3 6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 310.12 318797 50391429 CHEMBL215254 BXGC0018608 Corydine C20H23NO4 IDQUPXZJURZAGF-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1O)c1c(C3)ccc(c1OC)OC)C InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol 341.16 111119 CHEMBL2002847 BXGC0018609 n.a C17H17NO3 KKTCVWIYZRRGNW-YOEHRIQHSA-N CO[C@H]1C=CC2=CC(=O)N3[C@]2(C1)c1cc(O)ccc1CC3 InChI=1S/C17H17NO3/c1-21-14-5-3-12-8-16(20)18-7-6-11-2-4-13(19)9-15(11)17(12,18)10-14/h2-5,8-9,14,19H,6-7,10H2,1H3/t14-,17-/m0/s1 283.12 BXGC0018610 epimedoside A C32H38O15 OGYXOOJUJQIDOX-FVCAYHPDSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24+,25-,26+,27+,31- 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 662.22 5317093 BXGC0018611 Isosophoramine C15H20N2O MMCQRJPAMIHLQX-UHFFFAOYSA-N O=c1cccc2n1CC1CCCN3C1C2CCC3 InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2 244.16 618327 BXGC0018612 bisacurone C15H24O3 QJOWFYQIUZMPRY-NEBZKDRISA-N CC(=CC(=O)C[C@@H]([C@@H]1C=C[C@]([C@H](C1)O)(C)O)C)C InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1 (6S)-6-[(1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one 252.17 14287397 BXGC0018613 Naphthalene-2,3-dicarboxamide C12H10N2O2 OABIEOPOGPOCJL-UHFFFAOYSA-N OC(=N)c1cc2ccccc2cc1C(=N)O InChI=1S/C12H10N2O2/c13-11(15)9-5-7-3-1-2-4-8(7)6-10(9)12(14)16/h1-6H,(H2,13,15)(H2,14,16) naphthalene-2,3-dicarboxamide 214.07 5102564 BXGC0018614 Foliachinenoside G C18H32O8 JIHQLTXNRUMMRM-IYTWNDGFSA-N OC[C@H]1O[C@@H](OCCCCCCCC[C@@H]2CCC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H32O8/c19-11-13-15(21)16(22)17(23)18(26-13)24-10-6-4-2-1-3-5-7-12-8-9-14(20)25-12/h12-13,15-19,21-23H,1-11H2/t12-,13-,15-,16+,17-,18-/m1/s1 (5R)-5-[8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]oxolan-2-one 376.21 53493975 BXGC0018615 7-Oxositosterol C29H48O2 ICFXJOAKQGDRCT-ZIHMWMKCSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one 428.37 160608 CHEMBL254780 BXGC0018616 n.a C29H38O6 MUWUPVKLPASBSZ-AWZHKKSRSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](O)[C@]1(C)CC[C@H]3[C@@H]([C@H]([C@@]1(C2=O)C)O)C3(C)C)O)/C=C/c1ccccc1 InChI=1S/C29H38O6/c1-16-15-29(34)21(22(16)35-19(30)12-11-17-9-7-6-8-10-17)23(31)27(4)14-13-18-20(26(18,2)3)24(32)28(27,5)25(29)33/h6-12,16,18,20-24,31-32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20-,21+,22-,23+,24+,27-,28+,29+/m0/s1 482.27 73351973 CHEMBL2385086 BXGC0018617 n.a C29H36O15 FBSKJMQYURKNSU-TYDGEZMESA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22+,23+,24-,25+,26+,27+,28+,29-/m0/s1 624.21 BXGC0018618 3-(1H-Indol-3-Yl)-2-(Trimethylazaniumyl)Propanoate C14H18N2O2 AOHCBEAZXHZMOR-UHFFFAOYSA-N [O-]C(=O)C([N+](C)(C)C)Cc1c[nH]c2c1cccc2 InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate 246.14 3861164 CHEMBL448328 BXGC0018619 2-pyrrolidone C4H7NO HNJBEVLQSNELDL-UHFFFAOYSA-N OC1=NCCC1 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) pyrrolidin-2-one 85.05 12025 BAQ CHEMBL276849 BXGC0018620 n.a C13H20O4 KENVUEOHDFOVNA-OJAKKHQRSA-N C[C@H](C=C[C@@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)O InChI=1S/C13H20O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9,14,16H,6-8H2,1-3H3/t9-,11-,12-,13-/m1/s1 240.14 BXGC0018621 REL-ANNOTEMOYIN-1 C35H64O5 YWTXVAUUCWGHSO-OTUMHNDOSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H64O5/c1-3-4-5-6-7-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-11-9-8-10-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1 (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one 564.48 11613853 CHEMBL2228645 BXGC0018622 n.a C27H34O10 PWUCIPXNTHJNJC-ZBWZWSJVSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@H]2CCC(=O)[C@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O10/c1-34-21-11-15(3-6-19(21)30)10-17-16(5-7-18(17)29)9-14-4-8-20(22(12-14)35-2)36-27-26(33)25(32)24(31)23(13-28)37-27/h3-4,6,8,11-12,16-17,23-28,30-33H,5,7,9-10,13H2,1-2H3/t16-,17-,23+,24+,25-,26+,27+/m0/s1 518.22 BXGC0018623 n.a C27H28O16 FMMBDZGNMFRGMV-RKSFUGBBSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)C[C@@](CC(=O)O)(O)C)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33)/t16-,20-,22+,23-,26+,27-/m1/s1 608.14 BXGC0018624 n.a C34H47NO8 PEZDGSUPQGGPDV-JVPSRKDZSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@H]([C@@H]3OC(=O)/C=C/c3ccccc3)[C@H](C2)OC)O)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)23(36)15-24(41-4)34-21-14-20-22(40-3)16-33(38,27(31(34)35)29(42-5)30(32)34)26(21)28(20)43-25(37)13-12-19-10-8-7-9-11-19/h7-13,20-24,26-31,36,38H,6,14-18H2,1-5H3/b13-12+/t20-,21-,22+,23-,24+,26-,27+,28+,29+,30-,31-, 597.33 BXGC0018625 p-Mentha-1,5-dien-8-ol C10H16O FQEXRDMYDXBXEO-UHFFFAOYSA-N CC1=CCC(C=C1)C(O)(C)C InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-6,9,11H,7H2,1-3H3 2-(4-methylcyclohexa-2,4-dien-1-yl)propan-2-ol 152.12 519323 BXGC0018626 Cypera-2,4-diene C15H22 DPHLFUXQEZYZAP-SLEUVZQESA-N CC1=C2C[C@H]3C([C@]2(C=C1)[C@@H](C)CC3)(C)C InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-12H,5-6,9H2,1-4H3/t11-,12-,15+/m0/s1 202.17 91752784 BXGC0018627 alpha-onocerin C30H50O2 GESZMTVZGWZBPW-IHIDZKKCSA-N C=C1CC[C@@H]2[C@]([C@H]1CC[C@H]1C(=C)CC[C@@H]3[C@]1(C)CC[C@@H](C3(C)C)O)(C)CC[C@@H](C2(C)C)O InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 (2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol 442.38 11453544 BXGC0018628 n.a C29H38O10 HKHWPATYIZTJPO-LAIIKORZSA-N O=C[C@]12C[C@H]3O[C@@]4(O)C(=O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)O)C)C InChI=1S/C29H38O10/c1-14-7-22(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)24(15-8-23(33)36-12-15)19(31)10-28(18,26)34/h8,13-14,16-21,24-25,31,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,24+,25+,26-,27-,28+,29+/m1/s1 546.25 BXGC0018629 n.a C22H26O9 IVCITHFPTPZRQC-IMWGDMARSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@H]([C@@H]([C@H]3OC)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O9/c1-28-20-13-8-7-12(29-22-19(26)18(25)17(24)15(10-23)31-22)9-14(13)30-21(27)16(20)11-5-3-2-4-6-11/h2-9,15-27H,10H2,1H3/t15-,16-,17-,18+,19-,20+,21-,22-/m1/s1 434.16 BXGC0018630 cinnamyl benzoate C16H14O2 UARVBDPGNUHYQT-JXMROGBWSA-N O=C(c1ccccc1)OC/C=C/c1ccccc1 InChI=1S/C16H14O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12H,13H2/b10-7+ [(E)-3-phenylprop-2-enyl] benzoate 238.1 5705112 CHEMBL1095237 BXGC0018631 (2R,3S,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol C28H38O13 PQQRNPDHSJDAGV-OOMNAYAOSA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19+,20+,23+,25-,26+,28+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(1S,2S,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 582.23 56671845 50349825 CHEMBL1813178 BXGC0018632 (?)-O-Methylpunjabine C36H34N2O7 IYPTVLFIJCXNFC-MHZLTWQESA-N O=Cc1ccc(c(c1)Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1c1Oc3cc4c(cc3Oc1c(c2)OC)CCN(C4=O)C)OC InChI=1S/C36H34N2O7/c1-37-13-12-24-18-32(42-4)34-35(45-31-19-26-23(17-30(31)44-34)11-14-38(2)36(26)40)33(24)27(37)15-21-5-8-25(9-6-21)43-29-16-22(20-39)7-10-28(29)41-3/h5-10,16-20,27H,11-15H2,1-4H3/t27-/m0/s1 606.24 389057 CHEMBL2009722 BXGC0018633 farnesylacetic acid C17H28O2 ZGIGZINMAOQWLX-CYRKZOTCSA-N C/C(=C/CC/C(=C\COC(=O)C)/C)/CCC=C(C)C InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10-,16-12- [(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate 264.21 1551479 BXGC0018634 Trans-N-Feruloyloctopamine C18H19NO5 YMUNILWOTSCYLI-YCRREMRBSA-N COc1ccc(cc1O)/C=C/C(=NCC(c1ccc(cc1)O)O)O InChI=1S/C18H19NO5/c1-24-17-8-2-12(10-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide 329.13 70681748 CHEMBL2036084 BXGC0018635 Labdane F2 C20H34O JTWQQJDENGGSBJ-IZBJGVDFSA-N C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20-/m1/s1 (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 290.26 6565031 BXGC0018636 24-Ethylidene-29-norlanosta-7-ene-3beta-ol C31H52O PQMPALRZPKLUHY-FLYHFCSOSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h9,13,20-22,24-26,28,32H,10-12,14-19H2,1-8H3/b23-9-/t21-,22+,24-,25+,26+,28+,29+,30-,31+/m1/s1 (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 440.4 15250863 BXGC0018637 ligupersin A C24H28O5 HIQLOIOGTRDMIW-QSOCRCLWSA-N CC1=CC(=O)[C@H]2[C@@]([C@@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@H](C2(C)C)O InChI=1S/C24H28O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,20,22,26H,9-10,13H2,1-4H3/t17-,20-,22-,24+/m1/s1 396.19 11876038 CHEMBL1077718 BXGC0018638 n.a C36H58O12 BTBAIXUKKFPJMR-VYZMXXPYSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]2(CC[C@@H](C(=O)C)C)CC[C@@]3(C(=C2)[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H]3[C@]2(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O12/c1-18(19(2)39)7-10-36(31(46)48-30-28(44)27(43)26(42)23(16-37)47-30)12-11-34(5)20(14-36)21(40)13-25-32(3)15-22(41)29(45)33(4,17-38)24(32)8-9-35(25,34)6/h14,18,21-30,37-38,40-45H,7-13,15-17H2,1-6H3/t18-,21+,22+,23+,24-,25-,26+,27-,28+,29- 682.39 BXGC0018639 n.a C17H22O3 CTFFVYUINIRCHH-AEGPPILISA-N CC(=O)O[C@@H]1C[C@H]2[C@@H](C=C1C)Cc1c(C2(C)C)cco1 InChI=1S/C17H22O3/c1-10-7-12-8-16-13(5-6-19-16)17(3,4)14(12)9-15(10)20-11(2)18/h5-7,12,14-15H,8-9H2,1-4H3/t12-,14-,15+/m0/s1 [(4aS,6R,8aR)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate 274.16 23427759 BXGC0018640 Gypenoside XXX C41H70O13 AVJSLURJSDPDPY-TWFGXLAUSA-N OC[C@H]1O[C@@H](OC(C2CCC3(C2CCC2C3(C)CCC3C2(CO)CCC(C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)CCC=C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O13/c1-21(2)8-7-9-24(51-36-34(49)32(47)30(45)25(18-42)52-36)22-12-15-39(5)23(22)10-11-28-40(39,6)16-13-27-38(3,4)29(14-17-41(27,28)20-44)54-37-35(50)33(48)31(46)26(19-43)53-37/h8,22-37,42-50H,7,9-20H2,1-6H3/t22?,23?,24?,25-,26-,27?,28?,29?, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-enyl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane 770.48 11968575 BXGC0018641 deoxyelephantopin C19H20O6 JMUOPRSXUVOHFE-UXBLZVDNSA-N C/C/1=C\C2OC(=O)C(=C)C2C(CC2=CC(C1)OC2=O)OC(=O)C(=C)C InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+ 344.13 6381428 BXGC0018642 Sciadopitisin C33H24O10 YCXRBCHEOFVYEN-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one 580.14 5281696 CHEMBL208908 BXGC0018643 Pyridine, 2,3,4,5-tetrahydro-6-(1-propenyl)- (9CI) C8H13N SOEACRLLVZHBKW-UHFFFAOYSA-N CC=CC1=NCCCC1 InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3 123.1 76453742 BXGC0018644 Hexyl 2-methylbutanoate C11H22O2 YUECNVSODFDKOQ-UHFFFAOYSA-N CCCCCCOC(=O)C(CC)C InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3 hexyl 2-methylbutanoate 186.16 24838 CHEMBL3561573 BXGC0018645 n.a C18H28O4 KGMMKUZTYZGQQY-DBXHJTGRSA-N CC(=O)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)O)O InChI=1S/C18H28O4/c1-11-5-8-14-17(3,13(11)7-6-12(2)19)10-9-15(20)18(14,4)16(21)22/h13-15,20H,1,5-10H2,2-4H3,(H,21,22)/t13-,14+,15+,17+,18+/m0/s1 308.2 BXGC0018646 Palhinine B C17H25NO3 QVFWULSBDNLHNA-LVSLPLRBSA-N CN1CCC[C@@]23[C@]4(C[C@H](C1)O)C[C@@H](C[C@H]2CC4=O)CC3=O InChI=1S/C17H25NO3/c1-18-4-2-3-17-12-5-11(6-15(17)21)8-16(17,14(20)7-12)9-13(19)10-18/h11-13,19H,2-10H2,1H3/t11-,12-,13+,16-,17+/m0/s1 291.18 102443802 BXGC0018647 Epigallocatechin 3-O-(3,5-di-O-methylgallate) C24H22O11 QAXISZJBSORHRN-NFBKMPQASA-N COc1cc(cc(c1O)OC)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O InChI=1S/C24H22O11/c1-32-18-5-11(6-19(33-2)22(18)30)24(31)35-20-9-13-14(26)7-12(25)8-17(13)34-23(20)10-3-15(27)21(29)16(28)4-10/h3-8,20,23,25-30H,9H2,1-2H3/t20-,23-/m1/s1 [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate 486.12 9913276 BXGC0018648 Kanzonol H C26H32O5 JRVDUBFSQWHYRJ-INIZCTEOSA-N COc1c2C[C@@H](COc2cc2c1CCC(O2)(C)C)c1ccc(c(c1O)CC=C(C)C)O InChI=1S/C26H32O5/c1-15(2)6-7-18-21(27)9-8-17(24(18)28)16-12-20-22(30-14-16)13-23-19(25(20)29-5)10-11-26(3,4)31-23/h6,8-9,13,16,27-28H,7,10-12,14H2,1-5H3/t16-/m0/s1 4-[(7R)-5-methoxy-2,2-dimethyl-4,6,7,8-tetrahydro-3H-pyrano[3,2-g]chromen-7-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol 424.22 480863 BXGC0018649 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol C37H38N2O7 UAVZCUQPBFEPKC-PMERELPUSA-O OCc1ccc(c(c1)Oc1ccc(cc1)C[C@@H]1[NH+](C)CCc2c1cc(Oc1c(=O)c(OC)cc3c1cn(C)cc3)c(c2)OC)OC InChI=1S/C37H38N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h6-12,14,17-21,30,40H,13,15-16,22H2,1-5H3/p+1/t30-/m0/s1 8-[[(1S)-1-[[4-[5-(hydroxymethyl)-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-methoxy-2-methylisoquinolin-2-ium-7-ol 623.28 639560 BXGC0018650 n.a C22H22O12 HJOBXPHWOUTSLV-VRUXIHJPSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(OC)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-5-9(24)6-13-15(12)17(28)21(20(32-13)8-2-3-10(25)11(26)4-8)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m0/s1 478.11 BXGC0018651 n.a C37H46O14 GPIUIJXTLDGVBC-VSSVXZEDSA-N CC(=O)O[C@@H]1C[C@@]2(C(=C1C)[C@H](OC(=O)C)[C@H]([C@]1([C@H]3[C@@H]2OC[C@@]3(OC(=O)C)[C@H](O)C[C@H]1OC(=O)C)C)OC(=O)C)C(OC(=O)c1ccccc1)(C)C InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)51-33(44)24-13-11-10-12-14-24)28(18)29(48-21(4)40)31(49-22(5)41)35(9)27(47-20(3)39)15-26(43)37(50-23(6)42)17-45-32(36)30(35)37/h10-14,25-27,29-32,43H,15-17H2,1-9H3/t25-,26-,27-,29+,30-,31-,32+,35-,36+,37 714.29 BXGC0018652 Longipinocarveol, trans- C15H24O QZIBYWPRLPFUFP-UHFFFAOYSA-N OC1CC2CC3(C1=C)C2(C)CCCC3(C)C InChI=1S/C15H24O/c1-10-12(16)8-11-9-15(10)13(2,3)6-5-7-14(11,15)4/h11-12,16H,1,5-9H2,2-4H3 220.18 534645 BXGC0018653 (?)-Kauran-17,19-diol C20H34O2 BQTHAHCFODJOGN-BHNCTZQBSA-N OC[C@@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(CO)CCC1)C InChI=1S/C20H34O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h14-17,21-22H,3-13H2,1-2H3/t14-,15+,16-,17+,18+,19-,20+/m1/s1 306.26 46210166 BXGC0018654 manool C20H34O CECREIRZLPLYDM-UHFFFAOYSA-N C=CC(CCC1C(=C)CCC2C1(C)CCCC2(C)C)(O)C InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3 5-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-1-en-3-ol 290.26 238792 BXGC0018655 Dracunculifoside F C24H34O13 UOIDSHLWVQPEPZ-WPTLJMNASA-N CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C24H34O13/c1-3-12(2)36-22-20(30)19(29)18(28)16(37-22)9-33-23-21(31)24(32,11-35-23)10-34-17(27)7-5-13-4-6-14(25)15(26)8-13/h4-8,12,16,18-23,25-26,28-32H,3,9-11H2,1-2H3/b7-5+/t12-,16+,18+,19-,20+,21-,22+,23+,24+/m0/s1 [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6R)-6-[(2S)-butan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 530.2 10885941 BXGC0018656 Protoveratrines C41H63NO14 HYTGGNIMZXFORS-QFLAVYEISA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]4[C@]5([C@]1(C3)OC4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-, 793.42 102004494 BXGC0018657 Glycyrrhizic Acid C42H62O16.2K BIVBRWYINDPWKA-VLQRKCJKSA-L O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)[O-])O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.[K+].[K+] InChI=1S/C42H62O16.2K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H dipotassium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5 820.39 656852 CHEMBL1923952 BXGC0018658 21-Ketobetulinic acid C30H46O4 MXJMQPDZBSPQBW-HIQRJBJLSA-N CC(=C)[C@@H]1C(=O)C[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H46O4/c1-17(2)23-19(31)16-30(25(33)34)15-14-28(6)18(24(23)30)8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,28)7/h18,20-24,32H,1,8-16H2,2-7H3,(H,33,34)/t18-,20+,21-,22+,23-,24+,27+,28-,29-,30-/m1/s1 (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-prop-1-en-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 470.34 21604187 BXGC0018659 n.a C38H54O4 CIAYHFKPPZTYHH-DUGVUEAASA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)Oc1ccc(cc1)C(=O)C)C(=O)O InChI=1S/C38H54O4/c1-23-15-20-38(33(40)41)22-21-36(7)28(32(38)24(23)2)13-14-30-35(6)18-17-31(34(4,5)29(35)16-19-37(30,36)8)42-27-11-9-26(10-12-27)25(3)39/h9-13,23-24,29-32H,14-22H2,1-8H3,(H,40,41)/t23-,24+,29+,30-,31+,32+,35+,36-,37-,38+/m1/s1 574.4 BXGC0018660 (28R)-28-Acetyloxy-13alpha-methyl-6alpha,7alpha:21beta,28-diepoxy-27-nor-14,15-didehydrooleanane-3alpha-ol C32H48O5 ZLMMCVKSRGCZAX-IXHJRKEVSA-N CC(=O)O[C@H]1O[C@H]2C[C@]31CC=C1[C@@]([C@@H]3CC2(C)C)(C)CC[C@H]2[C@@]1(C)[C@@H]1O[C@@H]1[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O InChI=1S/C32H48O5/c1-17(33)35-26-32-14-10-18-29(6,20(32)15-27(2,3)22(16-32)36-26)12-9-19-30(7)13-11-21(34)28(4,5)24(30)23-25(37-23)31(18,19)8/h10,19-26,34H,9,11-16H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,26+,29-,30-,31+,32-/m1/s1 512.35 44559541 CHEMBL498877 BXGC0018661 Isobicyclogermacral C15H22O BLCUVJCHWZPQCX-DEYGBIPTSA-N O=C/C/1=C/[C@@H]2[C@H](C2(C)C)CC/C(=C/CC1)/C InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)9-14-13(8-7-11)15(14,2)3/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14-/m1/s1 (1R,4E,8E,10R)-4,11,11-trimethylbicyclo[8.1.0]undeca-4,8-diene-8-carbaldehyde 218.17 13818876 CHEMBL2333548 BXGC0018662 Oleic acid(d2) C18H34O2 ZQPPMHVWECSIRJ-FGFBQCSHSA-N CCCCCCCC/C(=C(\CCCCCCCC(=O)O)/[2H])/[2H] InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i9D,10D (Z)-9,10-dideuteriooctadec-9-enoic acid 282.26 13011408 BXGC0018663 (3S)-6,7-Dimethoxy-3-(6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One C21H21NO6 JZUTXVTYJDCMDU-GGYWPGCISA-N COc1c(OC)ccc2c1C(=O)O[C@@H]2C1N(C)CCc2c1cc1OCOc1c2 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18?,19-/m0/s1 (3S)-6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one 383.14 371942 CHEMBL462731 BXGC0018664 16alpha-Hydroxyresibufogenin C24H32O5 IXZHDDUFQVXHIL-JBKCZWDVSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@H]([C@@H]2c1ccc(=O)oc1)O)C)C InChI=1S/C24H32O5/c1-22-9-7-15(25)11-14(22)4-5-17-16(22)8-10-23(2)19(13-3-6-18(26)28-12-13)20(27)21-24(17,23)29-21/h3,6,12,14-17,19-21,25,27H,4-5,7-11H2,1-2H3/t14-,15+,16+,17-,19+,20+,21-,22+,23-,24-/m1/s1 400.22 12186697 BXGC0018665 n.a C38H50O5 GRLNXWQUZPCPMW-WZJJBXMRSA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C(=O)[C@@]1(C(=O)C(=C3O[C@@H](C2)C(O)(C)C)CC=C(C)C)C(=O)c1ccccc1)C InChI=1S/C38H50O5/c1-24(2)14-13-21-36(9)28(19-17-25(3)4)22-37-23-30(35(7,8)42)43-33(37)29(20-18-26(5)6)32(40)38(36,34(37)41)31(39)27-15-11-10-12-16-27/h10-12,14-18,28,30,42H,13,19-23H2,1-9H3/t28-,30-,36+,37-,38-/m0/s1 586.37 46216848 CHEMBL3581590 BXGC0018666 n.a C30H30O7 FJSHUGOPWDQYLC-JJQDGLCASA-N C=C1C(=O)O[C@H]2[C@@H]1CCC1=C3[C@@H]2C(=C)C(=O)[C@@]3(O)[C@]2(CC1)C(=O)C[C@@H]1[C@H]2[C@H]2OC(=O)C(=C)[C@H]2CCC1=C InChI=1S/C30H30O7/c1-12-5-7-18-14(3)28(34)37-25(18)23-19(12)11-20(31)29(23)10-9-16-6-8-17-13(2)27(33)36-24(17)21-15(4)26(32)30(29,35)22(16)21/h17-19,21,23-25,35H,1-11H2/t17-,18-,19+,21+,23+,24+,25+,29-,30-/m1/s1 502.2 BXGC0018667 4-methyltrithiane C4H8S3 MCDZFXUBXCHZCF-UHFFFAOYSA-N CC1CCSSS1 InChI=1S/C4H8S3/c1-4-2-3-5-7-6-4/h4H,2-3H2,1H3 4-methyltrithiane 151.98 5319805 BXGC0018668 Stesakine C19H19NO4 SEMYGVLEPLMRRC-CYBMUJFWSA-N COc1c(O)ccc2c1C[C@H]1N(C)CCc3c1c2c1OCOc1c3 InChI=1S/C19H19NO4/c1-20-6-5-10-7-15-19(24-9-23-15)17-11-3-4-14(21)18(22-2)12(11)8-13(20)16(10)17/h3-4,7,13,21H,5-6,8-9H2,1-2H3/t13-/m1/s1 325.13 157110 BXGC0018669 Benzene, 1,2-bis(1-buten-3-yl)- C14H18 VQDSDYULHIDXKS-UHFFFAOYSA-N C=CC(c1ccccc1C(C=C)C)C InChI=1S/C14H18/c1-5-11(3)13-9-7-8-10-14(13)12(4)6-2/h5-12H,1-2H2,3-4H3 1,2-bis(but-3-en-2-yl)benzene 186.14 582313 BXGC0018670 ethyl 5-O-caffeoyl-3-O-sinapoylquinate C29H32O13 QRWMZZNSGRCHHG-SCEVIUHRSA-N CCOC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H](C1)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)O InChI=1S/C29H32O13/c1-4-40-28(36)29(37)14-22(41-24(32)9-6-16-5-8-18(30)19(31)11-16)27(35)23(15-29)42-25(33)10-7-17-12-20(38-2)26(34)21(13-17)39-3/h5-13,22-23,27,30-31,34-35,37H,4,14-15H2,1-3H3/b9-6+,10-7+/t22-,23-,27+,29-/m1/s1 ethyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate 588.18 11699888 CHEMBL445715 BXGC0018671 n.a C24H18O7 NDLHNPWBQHGKFY-IAROGAJJSA-N C/C=C/C=C\C(=O)OC1=C(c2ccc(cc2)O)C(=O)C(=C(C1=O)c1ccc(cc1)O)O InChI=1S/C24H18O7/c1-2-3-4-5-18(27)31-24-20(15-8-12-17(26)13-9-15)22(29)21(28)19(23(24)30)14-6-10-16(25)11-7-14/h2-13,25-26,28H,1H3/b3-2+,5-4- [4-hydroxy-2,5-bis(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl] (2Z,4E)-hexa-2,4-dienoate 418.11 BXGC0018672 (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-9alpha,10abeta-dihydroxy-5-(linoleoyloxy)methyl-8beta-(acetyloxy)-7,8-methano-3,3abeta,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene C40H60O7 YCILLHFFVLLMRC-MIAPNZHBSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)O InChI=1S/C40H60O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h11-12,14-15,23,25,28,31-33,36-37,44-45H,7-10,13,16-22,24,26H2,1-6H3/b12-11-,15-14-/t28-,31- 652.43 73350379 CHEMBL2375792 BXGC0018673 cavidine C21H23NO4 JTZZGWPIBBTYNE-FKIZINRSSA-N COc1cc2c(cc1OC)CCN1[C@@H]2[C@@H](C)c2c(C1)c1OCOc1cc2 InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1 353.16 193148 CHEMBL453544 BXGC0018674 Sapinmusaponin H C43H70O12 QABIGJHPRPUDJG-JGVJPURZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@@]3([C@]2(C)CC[C@H]3[C@@H]2C[C@H](O[C@H]2OC)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)52-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)54-39-36(34(48)32(46)28(20-44)53-39)55-38-35(49)33(47)31(45)22(3)51-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24- (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]o 778.49 11527893 CHEMBL508891 BXGC0018675 Norstaminol C C30H36O10 JWRKPEJCBVTRCT-PXSQTBGRSA-N CC(=O)O[C@H]1[C@@H](O)C(C)(C)[C@H]2[C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H]1C=C(C(=O)C)[C@@H]3O[C@@]1([C@@H](C2)OC(=O)C)OC3 InChI=1S/C30H36O10/c1-15(31)19-12-22-29(6)21(13-23(37-16(2)32)30(22)36-14-20(19)40-30)28(4,5)25(34)24(38-17(3)33)26(29)39-27(35)18-10-8-7-9-11-18/h7-12,20-26,34H,13-14H2,1-6H3/t20-,21+,22-,23-,24+,25-,26+,29+,30+/m1/s1 556.23 10951829 BXGC0018676 Daphnetoxin C27H30O8 LGEROVMQYFTBDI-FFIGBMOQSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1 482.19 119454 CHEMBL2023369 BXGC0018677 scuteflorin A C19H18O6 FTSNOUCXBBPRJQ-SFHVURJKSA-N O=C(C=C(C)C)O[C@H]1C(=O)c2cc3ccc(=O)oc3cc2OC1(C)C InChI=1S/C19H18O6/c1-10(2)7-16(21)24-18-17(22)12-8-11-5-6-15(20)23-13(11)9-14(12)25-19(18,3)4/h5-9,18H,1-4H3/t18-/m0/s1 [(3R)-2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate 342.11 44179016 CHEMBL571679 BXGC0018678 Dictysine C21H33NO3 UZVALMFEKMFXEX-VSMATSSMSA-N OC[C@]1(O)[C@H]2CC[C@@]3([C@@H]1O)[C@@H](C2)[C@]12C4C3C[C@@H]2[C@](CN4C)(CCC1)C InChI=1S/C21H33NO3/c1-18-5-3-6-20-14(18)9-13(16(20)22(2)10-18)19-7-4-12(8-15(19)20)21(25,11-23)17(19)24/h12-17,23-25H,3-11H2,1-2H3/t12-,13?,14+,15+,16?,17-,18-,19-,20-,21-/m0/s1 347.25 102465295 BXGC0018679 n.a C27H43NO2 MHSZHQZVWMLGKH-QKQFQSPSSA-N C[C@H]1CCC(=NC1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)[C@H](O)C[C@@H](C2)O)C InChI=1S/C27H43NO2/c1-16-5-10-24(28-15-16)17(2)21-8-9-22-20-7-6-18-13-19(29)14-25(30)27(18,4)23(20)11-12-26(21,22)3/h6,16-17,19-23,25,29-30H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22-,23-,25+,26+,27-/m0/s1 413.33 BXGC0018680 Rabdocoetsin C C20H28O5 LHWIBAFYDZHDSL-TXWJGPDJSA-N O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@]3(C[C@@H]4C(CC[C@@H]1O)(C)C)O)C(=O)C2=C InChI=1S/C20H28O5/c1-10-11-6-12(21)15-18-9-25-20(24,19(15,7-11)16(10)23)8-13(18)17(2,3)5-4-14(18)22/h11-15,21-22,24H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,18+,19+,20+/m1/s1 348.19 44559705 CHEMBL517266 BXGC0018681 (-)-3,3'-Bisdemethylpinoresinol C18H18O6 OQSOTSIYXPYTRE-VVDPLQPHSA-N Oc1ccc(cc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)O)O InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m1/s1 4-[(3R,3aS,6R,6aS)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol 330.11 24992964 50208822 CHEMBL227187 BXGC0018682 Phyllanthusiin E methyl ester C14H10O8 ANFPZVLMCDTRDI-UHFFFAOYSA-N COC(=O)Cc1c(=O)oc2c3c1COC(=O)c3cc(c2O)O InChI=1S/C14H10O8/c1-20-9(16)3-5-7-4-21-13(18)6-2-8(15)11(17)12(10(6)7)22-14(5)19/h2,15,17H,3-4H2,1H3 306.04 102509857 BXGC0018683 5-hydroxyoxindole C8H7NO2 ZGTUSQAQXWSMDW-UHFFFAOYSA-N O=C1Nc2c(C1)cc(cc2)O InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-3,10H,4H2,(H,9,11) 5-hydroxy-1,3-dihydroindol-2-one 149.05 76955 8SD CHEMBL3093623 BXGC0018684 Anabasine C10H14N2 MTXSIJUGVMTTMU-JTQLQIEISA-N C1CC[C@H](NC1)c1cccnc1 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1 3-[(2S)-piperidin-2-yl]pyridine 162.12 205586 109767 CHEMBL1526229 BXGC0018685 Epimedin A C40H52O19 OKOVXNDIKBDKAA-OIAFWOJHSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3C[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C40H52O19/c1-15(2)5-10-20-22(55-23-11-18(13-41)27(45)31(49)28(23)46)12-21(43)25-30(48)37(35(57-36(20)25)17-6-8-19(53-4)9-7-17)58-40-38(33(51)26(44)16(3)54-40)59-39-34(52)32(50)29(47)24(14-42)56-39/h5-9,12,16,18,23-24,26-29,31-34,38-47,49-52H,10-1 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4- 836.31 53486399 BXGC0018686 irisoquin C25H42O4 VOJSRSKBOJBZEK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3 2-hydroxy-5-methoxy-3-octadecylcyclohexa-2,5-diene-1,4-dione 406.31 127797 CHEMBL1975424 BXGC0018687 n.a C12H26O4S KQQLXTPDBGDRPL-SRVKXCTJSA-N CCC[C@@H](C[C@@H](C[C@@H](COS(=O)(=O)O)C)C)C InChI=1S/C12H26O4S/c1-5-6-10(2)7-11(3)8-12(4)9-16-17(13,14)15/h10-12H,5-9H2,1-4H3,(H,13,14,15)/t10-,11-,12-/m0/s1 266.16 BXGC0018688 Di methane C25H16N4O2 UEMRXUPBPMNPIE-UHFFFAOYSA-N Oc1ccc2c(c1Cc1c(O)ccc3c1nc1ccccc1n3)nc1c(n2)cccc1 InChI=1S/C25H16N4O2/c30-22-11-9-20-24(28-18-7-3-1-5-16(18)26-20)14(22)13-15-23(31)12-10-21-25(15)29-19-8-4-2-6-17(19)27-21/h1-12,30-31H,13H2 404.13 136341706 BXGC0018689 Scholaricine C20H24N2O4 GNCUCBQZLQLSOF-IGWMUPSQSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1[C@@H](CN2CC4)[C@@H](O)C)cccc3O InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1 356.17 50900051 CHEMBL1651108 BXGC0018690 n.a C30H28O10 TXWOIYACVCIZMD-SOFGYWHQSA-N O=C(c1c(O)c(Oc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1CC(C)(C)C=C2)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C30H28O10/c1-13-23(35)21(14(2)31)26(38)28(24(13)36)40-29-25(37)16-9-10-30(3,4)12-17(16)22(27(29)39)19(33)8-6-15-5-7-18(32)20(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+ 548.17 BXGC0018691 Abrectorin C17H14O6 VEBYYFUMPFKKJB-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2)OC)O InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)19)15-7-11(18)10-6-17(22-2)13(20)8-16(10)23-15/h3-8,19-20H,1-2H3 7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one 314.08 44257585 BXGC0018692 lanatoside A C49H76O19 YFGQJKBUXPKSAW-UHFFFAOYSA-N OCC1OC(OC2C(C)OC(CC2OC(=O)C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)C(C(C1O)O)O InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27- [6-[4-hydroxy-6-[4-hydroxy-6-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)o 968.5 407582 BXGC0018693 n.a C16H18O3 UOEIVDDCFOUBGB-JTQLQIEISA-N C[C@H](CO)CC(=O)c1ccc2c(c1O)cccc2C InChI=1S/C16H18O3/c1-10(9-17)8-15(18)14-7-6-12-11(2)4-3-5-13(12)16(14)19/h3-7,10,17,19H,8-9H2,1-2H3/t10-/m0/s1 258.13 BXGC0018694 Koniamborine C13H11NO3 MHWZBYSZMPRYHU-UHFFFAOYSA-N COc1ccc2c(c1)n(C)c1c2occc1=O InChI=1S/C13H11NO3/c1-14-10-7-8(16-2)3-4-9(10)13-12(14)11(15)5-6-17-13/h3-7H,1-2H3 7-methoxy-5-methylpyrano[3,2-b]indol-4-one 229.07 11345225 CHEMBL486605 BXGC0018695 ISOVALERIC ACID C5H10O2 GWYFCOCPABKNJV-SLGHBYJISA-N [13CH3]C(CC(=O)O)C InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i1+1/t4-/m0/s1 (3S)-3-methylbutanoic acid 102.07 11073361 BXGC0018696 Javanicolide E C26H34O11 BVRDRHRMMWTKQW-VXNVDJCPSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)[C@@H]([C@H]2C)O InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,11-12,14,16-21,29-31H,7-9H2,1-5H3/t11-,12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 522.21 70686049 CHEMBL2037041 BXGC0018697 n.a C32H44O16 VNXFGKATJSGRMH-RTJJELJFSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5C2([C@@H](C3)OC(=O)C5OC(=O)CC(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h11,13,15-16,18-21,23-26,28,33,36-40H,6-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23 684.26 10439581 BXGC0018698 1,5-anhydro-mannitol C6H12O5 MPCAJMNYNOGXPB-UHFFFAOYSA-N OCC1OCC(C(C1O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2 2-(hydroxymethyl)oxane-3,4,5-triol 164.07 219984 BXGC0018699 n.a C30H50O4 PQLIXHHFGPDXGQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C30H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(33)24-22-27-21-23-28(31)29(32)26-27/h21-24,26,31-32H,2-20,25H2,1H3 474.37 BXGC0018700 4-methylorcinol C8H10O2 RCNCKKACINZDOI-UHFFFAOYSA-N Oc1cc(C)c(c(c1)O)C InChI=1S/C8H10O2/c1-5-3-7(9)4-8(10)6(5)2/h3-4,9-10H,1-2H3 4,5-dimethylbenzene-1,3-diol 138.07 10697 BXGC0018701 n.a C27H40O4 DQWPTGWKPLXJKS-FYKRIVIYSA-N C[C@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1C(=O)CC3=C[C@@H](CC[C@@]3([C@@H]1CC2)C)O)C InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29/h11,15-16,18-20,22-24,28H,5-10,12-14H2,1-4H3/t15-,16-,18+,19+,20+,22+,23+,24-,25-,26-,27+/m0/s1 428.29 BXGC0018702 Stigmasta-5-ene-3beta,4beta,7alpha,22alpha-tetrol C29H50O4 FWYCPLNBQGHPTR-DSPGLNSMSA-N CC[C@@H](C(C)C)C[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H]([C@@H]2O)O)C)O InChI=1S/C29H50O4/c1-7-18(16(2)3)14-24(31)17(4)19-8-9-20-26-21(10-12-28(19,20)5)29(6)13-11-23(30)27(33)22(29)15-25(26)32/h15-21,23-27,30-33H,7-14H2,1-6H3/t17-,18+,19+,20-,21-,23-,24+,25+,26-,27+,28+,29+/m0/s1 (3S,4R,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,7-triol 462.37 21629646 CHEMBL468236 BXGC0018703 n.a C26H34O11 PVTQSROCPUXIGT-SAOYRWCPSA-N OC[C@H]1O[C@@H](OC[C@H]2[C@H](CO[C@@H]2c2ccc(c(c2)OC)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O11/c1-33-19-8-13(3-5-17(19)28)7-15-11-35-25(14-4-6-18(29)20(9-14)34-2)16(15)12-36-26-24(32)23(31)22(30)21(10-27)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3/t15-,16-,21+,22+,23-,24+,25+,26+/m0/s1 522.21 BXGC0018704 Gypenoside XIII C41H70O12 YNBYFOIDLBTOMW-GAUCUVGKSA-N CC(=CCCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CCC(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27?,28?,29?,3 (2S,3R,4S,5S,6R)-2-[2-(3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 754.49 11968558 BXGC0018705 Abrisapogenol J C29H46O3 RDKANLLZYLEUHR-UMLCDBMNSA-N O[C@@H]1CC(C)(C)CC2=C3C(CCC12)(C)[C@]1(C)CCC2[C@](C1C(=O)C3)(C)CC[C@@H](C2(C)C)O InChI=1S/C29H46O3/c1-25(2)15-18-17(21(31)16-25)8-12-28(6)19(18)14-20(30)24-27(5)11-10-23(32)26(3,4)22(27)9-13-29(24,28)7/h17,21-24,31-32H,8-16H2,1-7H3/t17?,21-,22?,23+,24?,27+,28?,29-/m1/s1 (4R,6bR,10S,12aS)-4,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,5,6,6a,7,8,8a,10,11,12,14-tetradecahydropicen-13-one 442.34 5315715 BXGC0018706 (3S)-3,7-Dimethyl-1,5-octadiene-3,7-diol C10H18O2 QEOHJVNDENHRCH-VQCYPWCPSA-N C=C[C@](C/C=C/C(O)(C)C)(O)C InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+/t10-/m1/s1 (3E,6S)-2,6-dimethylocta-3,7-diene-2,6-diol 170.13 15241420 BXGC0018707 Corydaline C22H27NO4 VRSRXLJTYQVOHC-ILRUXTBWSA-N COc1cc2CCN3C(c2cc1OC)[C@H](C)c1c(C3)c(OC)c(cc1)OC InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21?/m1/s1 (13R)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline 369.19 9864127 BXGC0018708 Schimperinone C30H48O3 YJVMDLQSCPBESM-ZWVUMCSJSA-N OC[C@@]12CCC(C[C@@H]2C2=CCC3[C@@]([C@@]2(CC1=O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21?,22?,23+,27+,28-,29-,30-/m1/s1 (4aS,6aS,6bR,10S,12aR,14bR)-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one 456.36 11134256 BXGC0018709 Melilotoside C15H18O8 GVRIYIMNJGULCZ-ZMKUSUEASA-N OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1 (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 326.1 5280759 CHEMBL374212 BXGC0018710 n.a C23H23NO5 KGXGGTSECNVCSW-LAJNKCICSA-N COc1c(OC)ccc2c1[C@@H]([C@@H](O)C)N(C)c1c2ccc2c1cc1OCOc1c2 InChI=1S/C23H23NO5/c1-12(25)21-20-14(7-8-17(26-3)23(20)27-4)15-6-5-13-9-18-19(29-11-28-18)10-16(13)22(15)24(21)2/h5-10,12,21,25H,11H2,1-4H3/t12-,21+/m0/s1 393.16 BXGC0018711 2-Nonen-4-one C9H16O WTAYWTBOEQYGOG-QPJJXVBHSA-N CCCCCC(=O)/C=C/C InChI=1S/C9H16O/c1-3-5-6-8-9(10)7-4-2/h4,7H,3,5-6,8H2,1-2H3/b7-4+ (E)-non-2-en-4-one 140.12 448996 BXGC0018712 n.a C27H30O17 RAMYMBNTEMMDSX-HVLUUXOCSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21-,22-,24+,26-,27+/m0/s1 626.15 BXGC0018713 Lithospermidin B C21H24O7 YEXHSSJAIYSMOW-BQYQJAHWSA-N CC(CC(=O)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)/C=C/C(O)(C)C)C InChI=1S/C21H24O7/c1-11(2)9-17(25)28-16(7-8-21(3,4)27)12-10-15(24)18-13(22)5-6-14(23)19(18)20(12)26/h5-8,10-11,16,22-23,27H,9H2,1-4H3/b8-7+ [(E)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-hydroxy-4-methylpent-2-enyl] 3-methylbutanoate 388.15 5319057 BXGC0018714 n.a C15H20O2 IZOQNJDUSBFHLG-JFCLYLFASA-N O=C/C(=C\CC/C(=C/CCc1cocc1)/C)/C InChI=1S/C15H20O2/c1-13(5-3-7-14(2)11-16)6-4-8-15-9-10-17-12-15/h6-7,9-12H,3-5,8H2,1-2H3/b13-6+,14-7- 232.15 BXGC0018715 acankoreoside A C48H76O19 OSXJYFIVZQMFMF-ATHBPGJJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@H]([C@@]5(C)C(=O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H76O19/c1-20(2)22-10-15-48(17-16-45(5)23(29(22)48)8-9-26-44(4)13-12-28(50)47(7,42(59)60)27(44)11-14-46(26,45)6)43(61)67-41-36(57)33(54)31(52)25(65-41)19-62-39-37(58)34(55)38(24(18-49)64-39)66-40-35(56)32(53)30(51)21(3)63-40/h21-41,49-58H,1,8-1 (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-hydroxy-5a,5b,8 956.5 10795959 CHEMBL1269324 BXGC0018716 (E)-2-Methyl-2-butenoic acid (3R)-2,7-dioxo-3alpha,9-dimethyl-6-(hydroxymethyl)-2,3,3abeta,4,5,7,9abeta,9balpha-octahydroazuleno[4,5-b]furan-4alpha-yl ester C20H24O6 MPSLOJNTSSQWHP-NKSQJKDXSA-N C/C=C(/C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=CC2=O)C)CO)\C InChI=1S/C20H24O6/c1-5-9(2)19(23)25-14-7-12(8-21)17-13(22)6-10(3)15(17)18-16(14)11(4)20(24)26-18/h5-6,11,14-16,18,21H,7-8H2,1-4H3/b9-5+/t11-,14-,15+,16-,18-/m1/s1 [(3R,3aR,4R,9aS,9bR)-6-(hydroxymethyl)-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 360.16 101794216 BXGC0018717 trans-2-Heptene C7H14 OTTZHAVKAVGASB-HWKANZROSA-N CCCC/C=C/C InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+ (E)-hept-2-ene 98.11 639662 BXGC0018718 n.a C23H26O5 GAIVGINVGXHEIA-AHCAUQRBSA-N CC[C@@H](/C=C(/C=C/C1=CC2=CC(=O)[C@]3([C@H](C2=CO1)[C@@H](C(=O)C)C(=O)O3)C)\C)C InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20+,21+,23-/m0/s1 382.18 BXGC0018719 n.a C40H56O3 VYIRVAXUEZSDNC-JZOCFKRCSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@@]1(C)C[C@@H](CC1(C)C)O)\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35-,40 (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 584.42 25243952 BXGC0018720 Bauhinoxepin H C16H14O5 JVENVIUECZOPJL-UHFFFAOYSA-N COC1=C(C)C(=O)C2=C(C1=O)CCc1c(O2)cccc1O InChI=1S/C16H14O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-5,17H,6-7H2,1-2H3 7-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione 286.08 16680046 50211958 CHEMBL389849 BXGC0018721 Kielcorin C24H20O8 LRBDQYXCSFVISO-FPOVZHCZSA-N OC[C@@H]1Oc2c(O[C@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc2ccccc2c1=O InChI=1S/C24H20O8/c1-28-17-9-12(7-8-15(17)26)21-19(11-25)31-24-22-14(10-18(29-2)23(24)32-21)20(27)13-5-3-4-6-16(13)30-22/h3-10,19,21,25-26H,11H2,1-2H3/t19-,21-/m0/s1 (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one 436.12 23242592 CHEMBL3813904 BXGC0018722 Codethyline C19H23NO3 OGDVEMNWJVYAJL-JELDOXETSA-N CCOc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@@H]4C=C[C@@H]1O)C InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13-,14-,18-,19-/m0/s1 (4S,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 313.17 6449 BXGC0018723 allitol C6H14O6 FBPFZTCFMRRESA-FBXFSONDSA-N OC[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+ (2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol 182.08 120700 X9X BXGC0018724 Sophonorol C C26H30O7 VTNVBSWKRFKHFA-AREMUKBSSA-N COc1c2CCC(Oc2ccc1[C@]1(O)COc2c(C1=O)c(O)cc1c2CCC(O1)(C)C)(C)C InChI=1S/C26H30O7/c1-24(2)10-8-14-18(32-24)7-6-16(21(14)30-5)26(29)13-31-22-15-9-11-25(3,4)33-19(15)12-17(27)20(22)23(26)28/h6-7,12,27,29H,8-11,13H2,1-5H3/t26-/m1/s1 (3S)-3,5-dihydroxy-3-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-4-one 454.2 44233680 CHEMBL557703 BXGC0018725 Papyriogenin F C30H46O4 YFBQOFTUFLWOHF-BCPBNBAZSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C(=O)C1)C(=O)O)C)C InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,27-,28+,29+,30+/m0/s1 (4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 470.34 102239749 BXGC0018726 YESANCHINOSIDE J C55H90O24 MBCQKXULGRJSSA-ZQPMETRHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)COC(=O)C)O[C@H]2CC[C@]3(C(=C[C@@H]([C@@]4([C@@H]3C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H]3[C@@](O[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(CCC=C(C)C)C)C)O)C2(C)C)C)[C@@H]([C InChI=1S/C55H90O24/c1-23(2)11-10-14-54(8,79-49-45(70)41(66)38(63)30(75-49)22-73-47-43(68)36(61)27(59)20-72-47)25-12-16-53(7)35(25)26(58)17-32-52(6)15-13-34(51(4,5)31(52)18-33(60)55(32,53)9)77-50-46(42(67)39(64)29(76-50)21-71-24(3)57)78-48-44(69)40(65)37(6 [(2R,3S,4S,5R,6R)-6-[[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-7,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,9,11,12,13,15,16 1134.58 44592855 CHEMBL503717 BXGC0018727 17-Norkauran-16-one C19H30O JJFSSTSAIZSCOF-HSAPRAMBSA-N O=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C19H30O/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-13(14(20)12-19)5-6-16(18)19/h13,15-16H,4-12H2,1-3H3/t13-,15-,16+,18-,19+/m1/s1 274.23 12112097 BXGC0018728 7-dodecen-1-yl acetate C14H26O2 MUZGQHWTRUVFLG-SREVYHEPSA-N CCCC/C=C\CCCCCCOC(=O)C InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3/b7-6- [(Z)-dodec-7-enyl] acetate 226.19 5363527 BXGC0018729 n.a C23H24O10 QIVQYZQSCDDJSH-YVYREBNESA-N COc1c(O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)OC InChI=1S/C23H24O10/c1-10-17(24)20(27)21(28)23(32-10)33-15-8-14-16(19(26)22(15)30-3)18(25)13(9-31-14)11-4-6-12(29-2)7-5-11/h4-10,17,20-21,23-24,26-28H,1-3H3/t10-,17-,20+,21+,23-/m1/s1 460.14 BXGC0018730 Kumatakenin C17H14O6 BJBUTJQYZDYRMJ-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)O InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one 314.08 5318869 CHEMBL349724 BXGC0018731 Isochlororotiorin C23H23ClO5 QJSWSNAZIVGTFZ-UNSJDTSZSA-N CC[C@@H](/C=C(/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C(=C(C(=O)C)C(=O)O3)C2=CO1)C)\C)C InChI=1S/C23H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23+/m0/s1 (6aR)-9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione 414.12 10364495 CHEMBL4291005 BXGC0018732 n.a C43H75NO4 NPRBNFQTTPCYHZ-AUEFULJSSA-N CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(=CC#N)COC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C43H75NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)48-40-41(37-38-44)39-47-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17-19,21,37H,3-16,20,22-36,39-40H2,1-2H3/b19-17-,21-18-,41-37? 669.57 BXGC0018733 o-cymen-5-ol C10H14O IJALWSVNUBBQRA-UHFFFAOYSA-N Oc1ccc(c(c1)C)C(C)C InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3 3-methyl-4-propan-2-ylphenol 150.1 18597 BXGC0018734 n.a C27H36O13 BPUKWANBFFNAJE-LPWRLLHZSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)31)25(40-27-24(34)23(33)22(32)20(12-29)39-27)21(13-30)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21+,22-,23+,24-,25-,27+/m1/s1 568.22 BXGC0018735 n.a C35H48N8O7 MGVKXKSMRFXMCF-SOFOFLLRSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(CN=C([C@H]2N(C(=O)[C@@H]3N(C1=O)CCC3)CCC2)O)O)Cc1c[nH]c2c1cccc2)C InChI=1S/C35H48N8O7/c1-5-19(2)29-35(50)43-15-9-13-27(43)34(49)42-14-8-12-26(42)33(48)37-18-28(44)38-20(3)30(45)39-21(4)31(46)40-25(32(47)41-29)16-22-17-36-24-11-7-6-10-23(22)24/h6-7,10-11,17,19-21,25-27,29,36H,5,8-9,12-16,18H2,1-4H3,(H,37,48)(H,38,44)(H,3 692.36 BXGC0018736 Benzamide C7H7NO KXDAEFPNCMNJSK-UHFFFAOYSA-N OC(=N)c1ccccc1 InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) benzamide 121.05 2331 UNU 50106187 CHEMBL267373 BXGC0018737 D-Rhamnose C6H12O5 PNNNRSAQSRJVSB-KVTDHHQDSA-N O=C[C@H]([C@H]([C@@H]([C@H](O)C)O)O)O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1 (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal 164.07 5460029 BXGC0018738 n.a C31H46N2O SLGWGPQWJRVPAD-DQONOAIESA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@]1(C2)N(C)C(=O)c2c1cccc2)C)C InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21+,22-,24+,25-,26+,29-,30+,31-/m0/s1 462.36 BXGC0018739 Mandarone B C20H24O4 DHDRCZWDHAZLEI-FVINQWEUSA-N C[C@H]1Cc2c(O1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CCCC2(C)C InChI=1S/C20H24O4/c1-10-8-11-16(22)14-12(21)9-13-19(2,3)6-5-7-20(13,4)15(14)17(23)18(11)24-10/h9-10,22-23H,5-8H2,1-4H3/t10-,20-/m0/s1 (9S,11bS)-7,11-dihydroxy-4,4,9,11b-tetramethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-6-one 328.17 15478793 BXGC0018740 n.a C28H48O SGNBVLSWZMBQTH-VFHDLKEOSA-N O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23-,24-,25-,26-,27+,28-/m1/s1 400.37 BXGC0018741 cinnamosmolide C17H24O5 PSJFPRLDKNCZGQ-OSRSDYAFSA-N CC(=O)O[C@@H]1C=C2C(=O)OC[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O InChI=1S/C17H24O5/c1-10(18)22-12-8-11-14(19)21-9-17(11,20)16(4)7-5-6-15(2,3)13(12)16/h8,12-13,20H,5-7,9H2,1-4H3/t12-,13+,16+,17-/m1/s1 [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate 308.16 12303262 CHEMBL402739 BXGC0018742 Licoricesaponin G2 C42H62O17 WBQVRPYEEYUEBQ-OJVDLISWSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)O)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-t 838.4 14891565 BXGC0018743 n.a C16H17NO3 VHUINYRVPRWTFR-GZTJUZNOSA-N COc1cc(/C=N/CCc2ccc(cc2)O)ccc1O InChI=1S/C16H17NO3/c1-20-16-10-13(4-7-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10-11,18-19H,8-9H2,1H3/b17-11+ 271.12 BXGC0018744 Bufarenogin C24H32O6 SOGONHOGEFLVPE-PUVOGLICSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21-,22+,23+,24+/m1/s1 5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 416.22 167607 CHEMBL2385665 BXGC0018745 n.a C41H64O14 OCEDEAQHBIGPTE-AOJBDTRXSA-N O[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CCOC2=O)O)C)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)C InChI=1S/C41H64O14/c1-19-35(46)27(42)15-32(50-19)54-37-21(3)52-33(17-29(37)44)55-36-20(2)51-31(16-28(36)43)53-23-8-11-39(4)22(14-23)6-7-26-25(39)9-12-40(5)34(24-10-13-49-38(24)47)30(45)18-41(26,40)48/h10,19-23,25-37,42-46,48H,6-9,11-18H2,1-5H3/t19-,20-,21 780.43 BXGC0018746 cycloastragenol C30H50O5 WENNXORDXYGDTP-LTTAEMHKSA-N O[C@H]1C[C@@]2([C@]([C@H]1[C@@]1(C)CC[C@@H](O1)C(O)(C)C)(C)CC[C@@]13[C@H]2C[C@H](O)[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28+,29-,30+/m0/s1 490.37 13943288 BXGC0018747 5,6-Dihydroxy-2-(4-Hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One C21H20O11 VUGRLRAUZWGZJP-IAAKTDFRSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 5320623 CHEMBL2312739 BXGC0018748 Notamide A C26H29N3O5 KGCIBVDLLPYXFL-OFVWMMNVSA-N O=C1N(O)c2c([C@@]31C[C@@]14[C@H](C3(C)C)C[C@@]3(C(=N1)O)N(C4=O)CCC3)ccc1c2C=CC(O1)(C)C InChI=1S/C26H29N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)27-26)9-5-11-28(24)21(26)32/h6-8,10,17,33H,5,9,11-13H2,1-4H3,(H,27,30)/t17-,24-,25+,26-/m0/s1 463.21 16128040 CHEMBL4073546 BXGC0018749 Chryso-obtusin glucoside C25H28O12 QBFJCZWBSLFTEE-UWBHIVAPSA-N OC[C@H]1O[C@@H](Oc2c(C)cc3c(c2OC)C(=O)c2c(C3=O)cc(c(c2OC)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H28O12/c1-9-6-10-14(18(29)15-11(16(10)27)7-12(32-2)22(33-3)24(15)35-5)23(34-4)21(9)37-25-20(31)19(30)17(28)13(8-26)36-25/h6-7,13,17,19-20,25-26,28,30-31H,8H2,1-5H3/t13-,17-,19+,20-,25+/m1/s1 1,2,3,8-tetramethoxy-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 520.16 442730 CHEMBL465439 BXGC0018750 isoborneol C10H18O DTGKSKDOIYIVQL-HKJUDDBKSA-N OC1C[C@H]2C([C@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10+/m0/s1 (1S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 6850744 BXGC0018751 Alatusinine C38H47NO19 PDOVVPMFGOLGNT-GFPSWGCNSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O InChI=1S/C38H47NO19/c1-17(40)50-16-37-30(55-21(5)44)26(52-18(2)41)25-28(54-20(4)43)38(37)36(9,49)29(27(53-19(3)42)31(37)56-22(6)45)57-33(47)34(7,48)13-12-24-23(11-10-14-39-24)32(46)51-15-35(25,8)58-38/h10-11,14,25-31,48-49H,12-13,15-16H2,1-9H3/t25-,26-,27 821.27 44566643 CHEMBL508998 BXGC0018752 Chrysophanein C21H20O9 QKPDYSSHOSPOKH-JNHRPPPUSA-N OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1 8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 416.11 6324923 CHEMBL112709 BXGC0018753 catechol C6H6O2 YCIMNLLNPGFGHC-YROCTSJKSA-N O[14c]1[14cH][14cH][14cH][14cH][14c]1O InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/i1+2,2+2,3+2,4+2,5+2,6+2 benzene-1,2-diol 110.04 11480435 BXGC0018754 n.a C15H24 YOVSPTNQHMDJAG-ILXRZTDVSA-N C=C1CCC[C@@]2([C@H]1C[C@@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15+/m1/s1 204.19 12309816 BXGC0018755 4Alpha,5Alphah-Guai-9,7(11)-Dien-12,8-Olide-1Alpha,8Alpha-Diol C15H20O4 SEOLELWZKNPODR-UYJAGUKBSA-N O=C1O[C@]2(C(=C1C)C[C@H]1[C@@](C(=C2)C)(O)CC[C@@H]1C)O InChI=1S/C15H20O4/c1-8-4-5-14(17)9(2)7-15(18)12(6-11(8)14)10(3)13(16)19-15/h7-8,11,17-18H,4-6H2,1-3H3/t8-,11+,14+,15+/m0/s1 (3aR,5aS,8S,8aR)-3a,5a-dihydroxy-1,5,8-trimethyl-7,8,8a,9-tetrahydro-6H-azuleno[6,5-b]furan-2-one 264.14 46211181 CHEMBL1095578 BXGC0018756 n.a C42H38O14 KGWRAUIBLVGBPO-ZELSZZEMSA-N O=C(Oc1c(c2ccc(cc2)O)c(OC(=O)/C=C\[C@@H]2O[C@H]2C)c(c(c1OC(=O)/C=C\[C@@H]1O[C@H]1C)c1ccc(cc1)O)OC(=O)/C=C\[C@@H]1O[C@H]1C)/C=C\[C@@H]1O[C@H]1C InChI=1S/C42H38O14/c1-21-29(49-21)13-17-33(45)53-39-37(25-5-9-27(43)10-6-25)41(55-35(47)19-15-31-23(3)51-31)42(56-36(48)20-16-32-24(4)52-32)38(26-7-11-28(44)12-8-26)40(39)54-34(46)18-14-30-22(2)50-30/h5-24,29-32,43-44H,1-4H3/b17-13-,18-14-,19-15-,20-16-/t 766.23 BXGC0018757 K-strophanthin-beta C36H54O14 FHIREUBIEIPPMC-SADZTDHOSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,2 710.35 20055294 CHEMBL540506 BXGC0018758 n.a C49H80O18 MOOUTTNHZVNDBD-MUFXTJDOSA-N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H](C3(C)C)O[C@@H]3O[C@H](C(=O)OC)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)O)[C@@H]2CC(CC1)(C)C)C InChI=1S/C49H80O18/c1-22-29(53)30(54)34(58)41(62-22)64-36-26(20-50)63-42(35(59)33(36)57)66-38-32(56)31(55)37(40(60)61-9)65-43(38)67-39-25(52)19-46(6)27(45(39,4)5)12-13-48(8)28(46)11-10-23-24-18-44(2,3)14-16-49(24,21-51)17-15-47(23,48)7/h10,22,24-39,41-43, 956.53 BXGC0018759 Hypopurin A C20H24O4 PHCHZWZHTDPULA-UZKILMIQSA-N CC1=C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@H]1CC(=O)c1cocc1)(C)CCC3)C InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17+,19+,20-/m0/s1 328.17 11151602 CHEMBL485667 BXGC0018760 2-Debenzoyl-2-tigloyl-10-deacetylbaccatin III C27H38O10 ZAHCEBXQSWHLBS-YBMASWRGSA-N CC(=CC(=O)O[C@H]1[C@@H]2[C@@]3(CO[C@@H]3C[C@@H]([C@@]2(C)C(=O)[C@@H](C2=C([C@H](C[C@]1(O)C2(C)C)O)C)O)O)OC(=O)C)C InChI=1S/C27H38O10/c1-12(2)8-18(31)36-23-21-25(7,16(30)9-17-26(21,11-35-17)37-14(4)28)22(33)20(32)19-13(3)15(29)10-27(23,34)24(19,5)6/h8,15-17,20-21,23,29-30,32,34H,9-11H2,1-7H3/t15-,16-,17+,20+,21-,23-,25+,26-,27+/m0/s1 522.25 5316404 BXGC0018761 Leopersin Q C20H32O6 HPZLKIGTAIFNRG-NVKDNOBMSA-N OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C(=O)[C@H]([C@@]12CC[C@]2(O1)CO[C@@H](C2)O)C)C InChI=1S/C20H32O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12-13,15-16,21-22,24H,4-11H2,1-3H3/t12-,13+,15-,16+,17-,18+,19-,20-/m1/s1 368.22 15834666 BXGC0018762 1-Dehydroxy-23-deoxojessic acid C31H50O3 RLRGKMMFFVWPHT-NUYPAGBLSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@@]2(C)C(=O)O)O)C)C InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1 470.38 3008861 CHEMBL331318 BXGC0018763 n.a C26H44O8S NFGDODJVCPJURD-UPJODJQPSA-M O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2[C@@H](/C=C/[C@H](COS(=O)(=O)[O-])C)C)C)C InChI=1S/C26H44O8S/c1-15(14-34-35(31,32)33)5-6-16(2)20-12-21(28)23-18-11-22(29)26(30)13-17(27)7-10-25(26,4)19(18)8-9-24(20,23)3/h5-6,15-23,27-30H,7-14H2,1-4H3,(H,31,32,33)/p-1/b6-5+/t15-,16-,17+,18-,19+,20-,21+,22-,23-,24-,25-,26+/m1/s1 515.27 BXGC0018764 Epi-.beta.-Santalene C15H24 PGBNIHXXFQBCPU-YMAMQOFZSA-N CC(=CCC[C@@]1(C)C2CCC(C1=C)C2)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13?,14?,15-/m1/s1 (3S)-3-methyl-2-methylidene-3-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane 204.19 91746538 BXGC0018765 11-dehydroklaineanone C20H28O7 QQHDMRQEBBKJIQ-FYMUVSDDSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]2([C@](C1)(O)[C@@H](C)[C@H]([C@@H]3O)O)C)C)O)C InChI=1S/C20H28O7/c1-8-5-11(21)17(25)18(3)10(8)6-12-19(4)16(18)15(24)14(23)9(2)20(19,26)7-13(22)27-12/h5,9-10,12,14-17,23-26H,6-7H2,1-4H3/t9-,10-,12+,14+,15-,16+,17+,18-,19+,20+/m0/s1 380.18 46878900 CHEMBL1081415 BXGC0018766 Ergocalciferols C28H44O MECHNRXZTMCUDQ-DAZNFBTHSA-N O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3(C2CCC3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26?,27?,28+/m0/s1 (1S,3Z)-3-[(2E)-2-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 58855793 BXGC0018767 n.a C25H27NO5 LWBDYAJQTBSCET-RUZDIDTESA-N CCCCO[C@@H]1c2c(ccc(c2OC)OC)c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C25H27NO5/c1-5-6-11-29-25-22-16(9-10-19(27-3)24(22)28-4)17-8-7-15-12-20-21(31-14-30-20)13-18(15)23(17)26(25)2/h7-10,12-13,25H,5-6,11,14H2,1-4H3/t25-/m1/s1 421.19 BXGC0018768 (all-E) phytoene C40H64 YVLPJIGOMTXXLP-BHLJUDRVSA-N C/C(=C\C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ (6E,10E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene 544.5 9963391 BXGC0018769 Farnesiferol C C24H30O4 OCHZHKVSLMBEJP-QYQYHAIPSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H]1[C@]2(C)CC[C@H](C1(C)C)O2 InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12+/t20-,21-,24+/m1/s1 7-[(E)-3-methyl-5-[(1R,3R,4S)-2,2,4-trimethyl-7-oxabicyclo[2.2.1]heptan-3-yl]pent-2-enoxy]chromen-2-one 382.21 15559239 CHEMBL177697 BXGC0018770 Pallidol C28H22O6 YNVJOQCPHWKWSO-KBJUPQRZSA-N Oc1cc(O)c2c(c1)[C@H]1[C@@H]([C@H]2c2ccc(cc2)O)c2c([C@@H]1c1ccc(cc1)O)c(O)cc(c2)O InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m0/s1 (4bS,5S,9bS,10S)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol 454.14 101801696 BXGC0018771 2-O-Cinnamoyl-glucogallin C22H22O11 FISMJUPMCGKNNX-PCGJYRBUSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6+/t15-,18-,19+,20-,22+/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate 462.12 5315898 BXGC0018772 Pseudoephedrine C10H15NO KWGRBVOPPLSCSI-WCBMZHEXSA-N CN[C@H]([C@H](c1ccccc1)O)C InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol 165.12 7028 DB00852 CHEMBL1590 BXGC0018773 n.a C21H28O12 JLJZYIHYERFTEY-VMVDPQBSSA-N O=C(O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C\c1ccc(cc1)O InChI=1S/C21H28O12/c1-9-14(24)16(26)18(28)20(31-9)30-8-12-15(25)17(27)19(29)21(32-12)33-13(23)7-4-10-2-5-11(22)6-3-10/h2-7,9,12,14-22,24-29H,8H2,1H3/b7-4-/t9-,12-,14-,15-,16+,17+,18-,19-,20+,21+/m1/s1 472.16 BXGC0018774 n.a C54H42O36 XYBPEASIVVIDSF-KMYKCRRWSA-N OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O[C@@H]2O[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]3[C@@H]([C@H]2O)O)cc(O)c(c4O)O)O)O)O)[C@@H]2[C@@H]([C@H]1O)OC(=O)c1cc(c3c(C(=O)O2)cc(O)c(c3O)O)c(c(c1O)O)O InChI=1S/C54H42O36/c55-8-23-35(68)45-46(88-49(78)12-4-18(57)31(64)36(69)25(12)11-3-15(51(80)87-45)29(62)39(72)28(11)61)54(84-23)89-47(76)10-1-17(56)30(63)22(2-10)83-43-16(7-21(60)34(67)40(43)73)52(81)90-53-42(75)41(74)44-24(85-53)9-82-48(77)13-5-19(58)32( 1266.15 BXGC0018775 n.a C30H50O YTMHDLHJSOPRAY-OSDTVUBKSA-N O=C1CC[C@@H]2[C@@H](C1(C)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h20-23H,9-19H2,1-8H3/t20-,21+,22-,23-,27+,28-,29+,30-/m0/s1 426.39 BXGC0018776 n.a C27H26O13 JBZAZCSAEHBTBC-WBYCZGBQSA-O COc1cc(cc(c1O)OC)C1=C(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)c2c3c(O1)cc(O)cc3[o+]cc2 InChI=1S/C27H26O13/c1-11(28)37-10-19-22(31)23(32)24(33)27(39-19)40-26-14-4-5-36-15-8-13(29)9-16(20(14)15)38-25(26)12-6-17(34-2)21(30)18(7-12)35-3/h4-9,19,22-24,27,31-33H,10H2,1-3H3,(H-,29,30)/p+1/t19-,22-,23+,24-,27+/m1/s1 560.15 BXGC0018777 Methyl 9-hydroxynonanoate C10H20O3 RIZOOQYPYGPBOC-UHFFFAOYSA-N OCCCCCCCCC(=O)OC InChI=1S/C10H20O3/c1-13-10(12)8-6-4-2-3-5-7-9-11/h11H,2-9H2,1H3 methyl 9-hydroxynonanoate 188.14 292983 BXGC0018778 2-Methyl-6-phenyl-4H-pyran-4-one C12H10O2 PEYODCCEJQCEBL-UHFFFAOYSA-N O=c1cc(C)oc(c1)c1ccccc1 InChI=1S/C12H10O2/c1-9-7-11(13)8-12(14-9)10-5-3-2-4-6-10/h2-8H,1H3 2-methyl-6-phenylpyran-4-one 186.07 120521 BXGC0018779 5,10-Dimethoxy-2,2-Dimethylpyrano[3,2-G]Chromen-8-One C16H16O5 QZUNAFWZEXJWGD-UHFFFAOYSA-N COc1c2C=CC(Oc2c(c2c1ccc(=O)o2)OC)(C)C InChI=1S/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3 5,10-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one 288.1 155148 50428421 CHEMBL2334350 BXGC0018780 Polyphillin C C39H62O12 OJCPWEBMROBPTK-GTCMQMDYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+ 722.42 44429637 CHEMBL395646 BXGC0018781 3-hydroxy-5-phenyl-pentanoic Acid C11H14O3 IMMRMPAXYUIDLR-SNVBAGLBSA-N O[C@@H](CC(=O)O)CCc1ccccc1 InChI=1S/C11H14O3/c12-10(8-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)/t10-/m1/s1 (3R)-3-hydroxy-5-phenylpentanoic acid 194.09 9815528 BXGC0018782 heptyl formate C8H16O2 XEAMDSXSXYAICO-UHFFFAOYSA-N CCCCCCCOC=O InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3 heptyl formate 144.12 8169 CHEMBL2270392 BXGC0018783 n.a C84H64O18 BREASIWVQKRBKT-CRNPMPHOSA-N Oc1ccc(cc1)[C@@H]([C@@H]1c2cc(O)cc(c2[C@@H]([C@H]2c3c1c(O)cc(c3[C@@H]([C@H]2c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O)O)c1c(O)cc(cc1O)[C@H]1[C@H](c2ccc(cc2)O)[C@@H]2c3c1c(O)cc1c3[C@H](c3c([C@@H]2c2ccc(cc2)O)c(O)cc(c3)O)[C@H](O1)c1ccc(cc1)O InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-69(42-25-50(91)29-51(92)26-42)76-60(99)34-61(100)78-73(54-30-52(93)32-58(97)71(54)66(80(64)82(76)78)38-5-17-46(87)18-6-38)68(40-9-21-48(89)22-10-40)75-56(95)27-43(28-57(75)96)70-65(37-3-15-45(86)16-4-37)81-67(3 1360.41 BXGC0018784 3-oxotirucalla-7,24-dien-21-oic acid C30H46O3 PYHNHGARAGBCRY-ZYHXIRFQSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,28+,29-,30+/m0/s1 (2S)-6-methyl-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid 454.34 158100 CHEMBL481824 BXGC0018785 n.a C27H30O16 IKGXIBQEEMLURG-GALJDQSWSA-O [OH2+]c1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p+1/t8-,15-,17-,18-,20+,21+,22+,23-,26+,27-/m0/s1 611.16 BXGC0018786 n.a C15H22O3 TXSIFZZILWRCIY-VLUUFLOMSA-N C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2[C@H](C/C(=C/CC1)/C)O)C InChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12-,13+,14+/m0/s1 (3S,3aR,4S,6E,10E,11aR)-4-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one 250.16 14020162 BXGC0018787 neohesperidin C28H34O15 ARGKVCXINMKCAZ-SGHBVPQBSA-N OCC1OC(Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10?,17-,19?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1 (2S)-7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 610.19 42608011 BXGC0018788 ananixanthone C23H22O5 WPZXDFBXPYQMFK-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c(o2)c(O)ccc1)C InChI=1S/C23H22O5/c1-12(2)8-9-14-19(26)17-18(25)13-6-5-7-16(24)21(13)27-22(17)15-10-11-23(3,4)28-20(14)15/h5-8,10-11,24,26H,9H2,1-4H3 6,11-dihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-c]xanthen-7-one 378.15 493305 CHEMBL460547 BXGC0018789 8-demethylmaritidine C16H19NO3 TZTBAJFJEZRQCV-RLCCDNCMSA-N COc1cc2c(cc1O)CN1[C@@H]3[C@@]2(C=C[C@H](C3)O)CC1 InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m1/s1 273.14 443683 50092611 CHEMBL2087242 BXGC0018790 19'-Hexanoyloxyisomytiloxanthin C46H64O6 LIBOJHYHDLWKKI-XFTVYCRLSA-N CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)/C)/C)\C)/C#CC1=C(C)C[C@H](CC1(C)C)O InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35- [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]ethynyl]-17-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate 712.47 16061209 BXGC0018791 1-tridecanol C13H28O XFRVVPUIAFSTFO-UHFFFAOYSA-N CCCCCCCCCCCCCO InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3 tridecan-1-ol 200.21 8207 CHEMBL24832 BXGC0018792 Inulanolide A C34H44O9 FPZMKWNKHQRDMW-UNFPQQLUSA-N CC(=O)OC1[C@@H]2C(=C3[C@]1(C[C@@]12C(=O)OC2C1[C@H](O)C(=C(C2)C)[C@@H](CCCOC(=O)C)C)[C@@H](C)C[C@H]1[C@H](C3)C(=C)C(=O)O1)C InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17+,22-,24+,25?,27+,28?,29-,30?,33+,34+/m1/s1 596.3 102004674 BXGC0018793 6-Chlorocatechin C15H13ClO6 BHTBHJNGFQRAJI-XHDPSFHLSA-N O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(c(c2O)Cl)O InChI=1S/C15H13ClO6/c16-13-10(19)5-12-7(14(13)21)4-11(20)15(22-12)6-1-2-8(17)9(18)3-6/h1-3,5,11,15,17-21H,4H2/t11-,15+/m0/s1 (2R,3S)-6-chloro-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 324.04 636642 BXGC0018794 (5S)-7abeta-Hydroxy-5beta-isopropenyl-6alpha-vinyl-3,6-dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one C15H20O3 SZSKOUUYIBMAJD-GLQYFDAESA-N C=C[C@]1(C)C[C@]2(O)OC(=O)C(=C2C[C@H]1C(=C)C)C InChI=1S/C15H20O3/c1-6-14(5)8-15(17)12(7-11(14)9(2)3)10(4)13(16)18-15/h6,11,17H,1-2,7-8H2,3-5H3/t11-,14+,15-/m0/s1 (5S,6S,7aS)-6-ethenyl-7a-hydroxy-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran-2-one 248.14 14038425 BXGC0018795 S-Isogambogic acid C38H44O8 GEZHEQNLKAOMCA-YKALZJHMSA-N CC(=CCc1c2O[C@]34[C@@]5(C/C=C(/C(=O)O)\C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+/t23-,27+,36+,37+,38- 628.3 102402041 BXGC0018796 Salasone C C30H50O3 OXGXGDBAVXKXSV-DGBKRFHHSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1([C@H](C2)O)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)C InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(19,4)11-10-22-28(21,5)14-15-29(6)23-16-25(2,18-31)12-13-26(23,3)17-24(33)30(22,29)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,7S,8aR,11R,12aR,14aS,14bS)-7-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 458.38 21589705 BXGC0018797 (2S)-2,3-Dihydrotephroapollin C C21H22O4 DSOKHRJRTZPRBU-CVTTXWKISA-N COc1ccc2c(c1/C=C/C(O)(C)C)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C21H22O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-12,19,23H,13H2,1-3H3/b12-11+/t19-/m0/s1 (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 338.15 52316190 CHEMBL2408952 BXGC0018798 n.a C27H26O10 JSOJADDRNFFUCP-YIHAFMAISA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 InChI=1S/C27H26O10/c28-14-21-22(30)23(31)24(37-25(32)16-8-2-1-3-9-16)27(36-21)35-20-13-7-4-10-17(20)15-34-26(33)18-11-5-6-12-19(18)29/h1-13,21-24,27-31H,14-15H2/t21-,22-,23+,24-,27-/m1/s1 [2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxybenzoate 510.15 21578031 BXGC0018799 corchoionoside C C19H30O8 SWYRVCGNMNAFEK-ODUIUREOSA-N OC[C@@H]1O[C@H](O[C@@H](/C=C/[C@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m1/s1 386.19 133561811 BXGC0018800 4,4'-(3,4-Dimethyl-2,5-dihydrofuran-2alpha,5beta-diyl)bis(2-methoxyphenol) C20H22O5 ACZGXHWMDDHKRQ-PMACEKPBSA-N COc1cc(ccc1O)[C@H]1O[C@@H](C(=C1C)C)c1ccc(c(c1)OC)O InChI=1S/C20H22O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,19-22H,1-4H3/t19-,20-/m0/s1 4-[(2R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyl-2,5-dihydrofuran-2-yl]-2-methoxyphenol 342.15 73213069 BXGC0018801 6-O-monoacetylmorphine C19H21NO4 JJGYGPZNTOPXGV-UHFFFAOYSA-N CC(=O)OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3 (9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl) acetate 327.15 520352 BXGC0018802 Neodiosmin C28H32O15 VCCNKWWXYVWTLT-LOHZHPJVSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)OC)C([C@@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24+,25?,26?,27-,28+/m0/s1 7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one 608.17 24211979 BXGC0018803 Dictamnusine C21H28O10 XAOOOVFRRCYNSK-GHYKFGOFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C(=C(O)C(=O)O[C@H]3c3cocc3)[C@@H]2C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O10/c1-9-11(29-20-17(26)16(25)14(23)12(7-22)30-20)3-5-21(2)13(9)15(24)19(27)31-18(21)10-4-6-28-8-10/h4,6,8-9,11-12,14,16-18,20,22-26H,3,5,7H2,1-2H3/t9-,11+,12-,14-,16+,17-,18+,20-,21-/m1/s1 (1R,5S,6S,8aR)-1-(furan-3-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one 440.17 24799851 CHEMBL402945 BXGC0018804 totaradiol C20H30O2 NORGIWDZGWMMGU-ABSDTBQOSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CCc1c2ccc(c1C(C)C)O)C InChI=1S/C20H30O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1 (2S,4aS,10aR)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol 302.22 9995105 CHEMBL446064 BXGC0018805 n.a C21H26O9 UXCMMWBPZGSBIK-XZIWGFAYSA-N CC(=O)OCC1=C2[C@H](OC(=O)C(=C)C)C[C@H](C)C(=O)[C@H](C[C@]3([C@@H]([C@@H]2OC1=O)O3)C)O InChI=1S/C21H26O9/c1-9(2)19(25)28-14-6-10(3)16(24)13(23)7-21(5)18(30-21)17-15(14)12(20(26)29-17)8-27-11(4)22/h10,13-14,17-18,23H,1,6-8H2,2-5H3/t10-,13-,14+,17+,18+,21-/m0/s1 422.16 BXGC0018806 n.a C13H20O UZFLPKAIBPNNCA-QDZRJHCZSA-N CC(=O)/C=C\[C@@H]1C(=CCCC1(C)C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7-/t12-/m1/s1 (Z)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one 192.15 1550720 BXGC0018807 n.a C21H32O5 ZNNJYKFHWZLLTN-DLTADMCBSA-N COC[C@H]1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)OC[C@@]13CCCC([C@H]1CO)(C)C InChI=1S/C21H32O5/c1-19(2)7-4-8-20(16(19)10-22)12-26-18(24)21-9-13(5-6-15(20)21)14(11-25-3)17(21)23/h13-16,22H,4-12H2,1-3H3/t13-,14+,15+,16-,20-,21+/m1/s1 364.22 BXGC0018808 Gossypetin 3,4'-dimethyl ether C17H14O8 PBBXHFKIHMKJCA-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2c(O)c(O)cc(c2c(=O)c1OC)O InChI=1S/C17H14O8/c1-23-11-4-3-7(5-8(11)18)15-17(24-2)14(22)12-9(19)6-10(20)13(21)16(12)25-15/h3-6,18-21H,1-2H3 5,7,8-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one 346.07 5321861 BXGC0018809 n.a C18H24O4 DULMPJSGUZGBLO-YFKVFLQUSA-N CO[C@@H]1OC2=CC3=CCC[C@@H]([C@]3([C@@H](C2=C1C)OC(=O)C)C)C InChI=1S/C18H24O4/c1-10-7-6-8-13-9-14-15(11(2)17(20-5)22-14)16(18(10,13)4)21-12(3)19/h8-10,16-17H,6-7H2,1-5H3/t10-,16+,17+,18+/m0/s1 304.17 BXGC0018810 n.a C16H10O7 SITYJJILFBZEKU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1cc2OCOc2cc1O InChI=1S/C16H10O7/c17-7-1-11(19)15-14(2-7)21-5-9(16(15)20)8-3-12-13(4-10(8)18)23-6-22-12/h1-5,17-19H,6H2 314.04 BXGC0018811 n.a C10H16O2 ILDAKDTXKZPGJC-SNVBAGLBSA-N C=C[C@](CC(=O)C=C(C)C)(O)C InChI=1S/C10H16O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5-6,12H,1,7H2,2-4H3/t10-/m1/s1 168.12 BXGC0018812 8-Benzoyloxymutangin C42H44O13 BFFBXPBHYOLSOD-LTAVTJKKSA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H]([C@H]3OC(=O)C)C(O2)(C)C)OC(=O)c1ccccc1 InChI=1S/C42H44O13/c1-24-22-31(50-25(2)43)34(51-26(3)44)41(23-49-37(46)28-16-10-7-11-17-28)36(54-39(48)30-20-14-9-15-21-30)33(53-38(47)29-18-12-8-13-19-29)32-35(52-27(4)45)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33+,34+,35-,36+,41 756.28 24898243 CHEMBL509087 BXGC0018813 Justicioside C C43H72O14 FDHFCNJSNVRBDA-ZRTIRIHISA-N OC[C@H]1O[C@@H](OC[C@]23CC[C@@]4(C(=C[C@H]([C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)[C@H](O)C[C@@H](C4(C)C)O)OC)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C43H72O14/c1-38(2)11-13-43(20-54-37-34(32(51)30(49)25(19-45)56-37)57-36-33(52)31(50)29(48)24(18-44)55-36)14-12-40(5)21(22(43)17-38)15-23(53-8)35-41(40,6)10-9-26-39(3,4)27(46)16-28(47)42(26,35)7/h15,22-37,44-52H,9-14,16-20H2,1-8H3/t22-,23+,24+,25+ (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(4aS,6aS,6aS,6bR,8aS,10S,12R,12aS,13R,14bS)-10,12-dihydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]o 812.49 101357082 BXGC0018814 pinanol C10H18O YYWZKGZIIKPPJZ-UHFFFAOYSA-N CC1(O)CCC2CC1C2(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3 4,6,6-trimethylbicyclo[3.1.1]heptan-4-ol 154.14 10128 BXGC0018815 Fupenzic acid C30H44O5 FMTPULGTIHBJRT-BBRBLNSOSA-N OC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C InChI=1S/C30H44O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,16-17,20-22,31,35H,9-15H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylic acid 484.32 12045007 CHEMBL3114758 BXGC0018816 n.a C11H15N3O4 AMYMYLNREHJDCT-RNJXMRFFSA-N N=C1NC[C@H](N1)[C@H](C(=O)O)C[C@H]1OC(=O)C(=C1)C InChI=1S/C11H15N3O4/c1-5-2-6(18-10(5)17)3-7(9(15)16)8-4-13-11(12)14-8/h2,6-8H,3-4H2,1H3,(H,15,16)(H3,12,13,14)/t6-,7+,8-/m0/s1 (2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid 253.11 71746251 CHEMBL2407428 BXGC0018817 Kaempferol 3-glucoside-7-rhamnoside C27H30O15 JYXSWDCPHRTYGU-LDRLWDMISA-N OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20-,21?,22?,23?,26-,27-/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 594.16 44258812 BXGC0018818 Onjisaponin F C75H112O36 HDLNHPZHTNFCNP-PFHZQWKNSA-N OC[C@H]1O[C@@H](OC2C(O)CC3(C([C@@]2(C)C(=O)O)CCC2(C3CC=C3C2(CO)CCC2(C3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OCC([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O) InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69( (4R)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3- 1588.69 11968807 BXGC0018819 Pipercallosine C20H27NO3 KXYVTCVLCVPQKR-ONNLMXTPSA-N CC(CN=C(/C=C/C=C/CCCCc1ccc2c(c1)OCO2)O)C InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)/b6-4+,10-8+ (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide 329.2 5372201 CHEMBL1835971 BXGC0018820 2-Oxo-3-hydroxyindoline-3alpha-acetic acid C10H9NO4 MHLHEINWUCSPTL-JTQLQIEISA-N OC(=O)C[C@@]1(O)C(=Nc2c1cccc2)O InChI=1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/t10-/m0/s1 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetic acid 207.05 92449351 BXGC0018821 (4,5-Dihydroxy-9,10-Dioxoanthracen-2-Yl)Methyl (E)-3-(4-Hydroxyphenyl)Prop-2-Enoate C24H16O7 KCZMHHVFUMWLAY-RMKNXTFCSA-N O=C(/C=C/c1ccc(cc1)O)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 InChI=1S/C24H16O7/c25-15-7-4-13(5-8-15)6-9-20(28)31-12-14-10-17-22(19(27)11-14)24(30)21-16(23(17)29)2-1-3-18(21)26/h1-11,25-27H,12H2/b9-6+ (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 416.09 73053884 CHEMBL3104874 BXGC0018822 2-Deacetoxy-7,9-dideacetyltaxinine J C33H42O8 SZGBZZQICXWUTP-GODRMHBCSA-N CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@@H](C(=C)[C@H]2CC2C(C1=C(C)[C@@H](OC(=O)C)C2)(C)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C33H42O8/c1-18-24-15-23-16-25(39-20(3)34)19(2)29(32(23,5)6)30(40-21(4)35)31(38)33(24,7)27(36)17-26(18)41-28(37)14-13-22-11-9-8-10-12-22/h8-14,23-27,30-31,36,38H,1,15-17H2,2-7H3/b14-13+/t23?,24-,25+,26+,27+,30-,31+,33+/m1/s1 566.29 5316328 BXGC0018823 n.a C19H26O3 QGQGKHZTMNLPGI-MJXNMMHHSA-N CCCC(=O)O[C@@H]1c2c(C)coc2CC2=CCC[C@@H]([C@@]12C)C InChI=1S/C19H26O3/c1-5-7-16(20)22-18-17-12(2)11-21-15(17)10-14-9-6-8-13(3)19(14,18)4/h9,11,13,18H,5-8,10H2,1-4H3/t13-,18+,19+/m0/s1 302.19 BXGC0018824 n.a C27H34O10 MPOSPKCQQCHOJZ-SFWMXDQPSA-N COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3C1=C[C@H](OC1=O)O)C)(C)C InChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,18-20,30H,7-8,10-11H2,1-6H3/t13-,14+,16-,18+,19+,20-,24+,25-,26+,27-/m1/s1 518.22 BXGC0018825 2alpha,5alpha-Dihydroxy-11alphaH-eudesma-4(15)-en-12,8beta-olide C15H22O4 KGJUZQMPTQIFAB-IDMWBNCISA-N O[C@H]1CC(=C)[C@]2([C@@](C1)(C)C[C@@H]1[C@H](C2)[C@@H](C(=O)O1)C)O InChI=1S/C15H22O4/c1-8-4-10(16)5-14(3)7-12-11(6-15(8,14)18)9(2)13(17)19-12/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14+,15+/m0/s1 (3S,3aR,4aR,7S,8aR,9aR)-4a,7-dihydroxy-3,8a-dimethyl-5-methylidene-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 266.15 53323206 CHEMBL1644109 BXGC0018826 5-epi-Vibsanin E C25H36O5 FXXKPLFBIHAEOU-FYXICUFOSA-N CC(=O)C[C@H]1C(=O)[C@@H]2COC([C@H]3[C@@H]2C[C@]([C@H]1/C=C/OC(=O)C=C(C)C)(C)CC3)(C)C InChI=1S/C25H36O5/c1-15(2)11-22(27)29-10-8-21-17(12-16(3)26)23(28)19-14-30-24(4,5)20-7-9-25(21,6)13-18(19)20/h8,10-11,17-21H,7,9,12-14H2,1-6H3/b10-8+/t17-,18-,19-,20-,21+,25+/m1/s1 416.26 44185775 BXGC0018827 eupahyssopin C20H26O7 CWNJPEXNWXFLHM-YDWXAUTNSA-N OC/C=C(/C(=O)OC1C/C(=C/CCC2(C(C3C1C(=C)C(=O)O3)O2)CO)/C)\C InChI=1S/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+ 378.17 54601241 BXGC0018828 Nonioside A C17H30O11 KNJRIEFLSCUKAY-BNTHRHBTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H30O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h8-24H,1,3-6H2,2H3/t8-,9-,10-,11-,12+,13+,14-,15-,16-,17-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(3-methylbut-3-enoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol 410.18 10179753 CHEMBL226659 BXGC0018829 Leucovorin C20H23N7O7 VVIAGPKUTFNRDU-OLZOCXBDSA-N O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(O)nc(=N)[nH]2 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m1/s1 (2S)-2-[[4-[[(6R)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid 473.17 135484651 DB03256 FON CHEMBL1232801 BXGC0018830 Tricin 7-glucoside C23H24O12 JGXFMIJHKASCIZ-YFNQFTQVSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(OC)c(c(c2)OC)O)C([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17?,20-,21+,22?,23-/m1/s1 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 44258267 BXGC0018831 n.a C27H42O4 QMQIQBOGXYYATH-OKHGQKLZSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@H]1CC=C3[C@]([C@@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 430.31 BXGC0018832 2''-O-Acetylsaikosaponin d C44H70O14 SRKDRDBFLMDBPW-XFZOGXAOSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C44H70O14/c1-22-30(49)34(58-37-35(55-23(2)47)32(51)31(50)24(19-45)56-37)33(52)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1 822.48 101690815 BXGC0018833 Triptersinin I C29H34O13 NHFBSYGERDOQET-LNTHSHFBSA-N CC(=O)OC[C@]12[C@H](CC[C@]([C@@]32OC([C@H]([C@H]([C@H]1OC(=O)c1ccoc1)OC(=O)C)[C@H]3O)(C)C)(C)O)OC(=O)c1ccoc1 InChI=1S/C29H34O13/c1-15(30)38-14-28-19(40-24(33)17-7-10-36-12-17)6-9-27(5,35)29(28)22(32)20(26(3,4)42-29)21(39-16(2)31)23(28)41-25(34)18-8-11-37-13-18/h7-8,10-13,19-23,32,35H,6,9,14H2,1-5H3/t19-,20+,21+,22+,23+,27-,28-,29-/m0/s1 590.2 71524362 CHEMBL2335698 BXGC0018834 (+)-Menthol C10H20O NOOLISFMXDJSKH-XVBQNVSMSA-N CC1CC[C@@H]([C@H](C1)O)C(C)C InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8?,9-,10+/m1/s1 (1S,2R)-5-methyl-2-propan-2-ylcyclohexan-1-ol 156.15 12285346 CHEMBL41763 BXGC0018835 Sanggenon O C40H36O12 XETHJOZXBVWLLM-HCAFVXMDSA-N CC(=CC[C@]12Oc3cc(O)c(c(c3C(=O)[C@]2(O)Oc2c1ccc(c2)O)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40 (5aS,10aR)-2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 708.22 15479637 CHEMBL525084 BXGC0018836 Lycoposerramine-G C16H25NO3 ZIFWVZIDXAANJA-ZLTXHLNPSA-N C[C@@H]1C[C@H]2CC(=O)[C@@]3([C@@]4(C1)[C@]2(O)CCCN4CCC3)O InChI=1S/C16H25NO3/c1-11-8-12-9-13(18)15(20)5-3-7-17-6-2-4-14(12,19)16(15,17)10-11/h11-12,19-20H,2-10H2,1H3/t11-,12+,14+,15+,16-/m1/s1 279.18 10956867 BXGC0018837 Ursa-12-ene-11-one-3-ol octocosate C58H102O3 KOCPUMFFSMQQFX-XKFNALPBSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2[C@@]1(C)CCC1(C2C(C)[C@H](C)CC1)C)C)C InChI=1S/C58H102O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-51(60)61-50-38-40-56(7)49(54(50,4)5)37-41-58(9)53(56)48(59)44-47-52-46(3)45(2)36-39-55(52,6)42-43-57(47,58)8/h44-46,49-50,52-53H,10-43H2,1-9H3/t45-,46?,49? [(6bS,11R)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] octacosanoate 846.78 5315133 BXGC0018838 Polygonatumoside D C50H80O23 BSPJQLDWNQBHGY-VNHPWOQCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@@]4(O)C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C50H80O23/c1-20-7-12-50(65-18-20)21(2)31-27(73-50)14-49(63)25-6-5-22-13-23(8-10-47(22,3)24(25)9-11-48(31,49)4)66-44-39(62)36(59)40(30(17-53)69-44)70-46-42(72-45-38(61)35(58)33(56)28(15-51)67-45)41(34(57)29(16-52)68-46)71-43-37(60)32(55)26(54)19-6 1048.51 101274440 BXGC0018839 Gentianamine C11H11NO3 PGWRAJMYNMYBFM-UHFFFAOYSA-N OCC1COC(=O)c2c1c(C=C)cnc2 InChI=1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2 5-ethenyl-4-(hydroxymethyl)-3,4-dihydropyrano[3,4-c]pyridin-1-one 205.07 442535 BXGC0018840 (S)-Reticuline C19H23NO4 BHLYRWXGMIUIHG-HNNXBMFYSA-N COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1 (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 329.16 439653 REN 50187681 CHEMBL235212 BXGC0018841 2-hydroxyphenazine-1-carboxylic acid C13H8N2O3 GXLWPTUCVZRTBQ-UHFFFAOYSA-N OC(=O)c1c(O)ccc2c1nc1ccccc1n2 InChI=1S/C13H8N2O3/c16-10-6-5-9-12(11(10)13(17)18)15-8-4-2-1-3-7(8)14-9/h1-6,16H,(H,17,18) 240.05 135602137 BXGC0018842 4Alpha,5Alpha-Epoxybeilschmin B C24H30O8 VPWGVHVPLFYMJZ-POAYHSMPSA-N COc1c(OC)cc(cc1OC)[C@H]1O[C@@]2([C@]([C@@H]1C)(O2)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H30O8/c1-13-20(14-9-16(25-3)21(29-7)17(10-14)26-4)31-24(23(13,2)32-24)15-11-18(27-5)22(30-8)19(12-15)28-6/h9-13,20H,1-8H3/t13-,20+,23+,24+/m1/s1 (1S,3S,4R,5S)-4,5-dimethyl-1,3-bis(3,4,5-trimethoxyphenyl)-2,6-dioxabicyclo[3.1.0]hexane 446.19 71459474 CHEMBL2204389 BXGC0018843 Quinalizarin C14H8O6 VBHKTXLEJZIDJF-UHFFFAOYSA-N Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H 1,2,5,8-tetrahydroxyanthracene-9,10-dione 272.03 5004 DB08660 TXQ 50041419 CHEMBL29898 BXGC0018844 Salvigreside C C28H46O10 YUICZVHCZMFHJO-VDHZUBENSA-N OC/C=C(/CC[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC=C2CO)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)\CO InChI=1S/C28H46O10/c1-16-12-22(38-26-25(35)24(34)23(33)20(37-26)15-36-17(2)32)28(4)19(14-31)6-5-7-21(28)27(16,3)10-8-18(13-30)9-11-29/h6,9,16,20-26,29-31,33-35H,5,7-8,10-15H2,1-4H3/b18-9-/t16-,20-,21-,22+,23-,24+,25-,26+,27+,28+/m1/s1 [(2R,3S,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 542.31 11398630 BXGC0018845 Cytoglobosin A C32H36N2O5 VROGJHMZKMLYET-NKUOSLKNSA-N C=C1[C@@H](C)[C@H]2[C@@H](N=C([C@]32[C@H]([C@@H]1O)/C=C/C[C@@H]([C@@H]1[C@@H](CC3=O)C(=O)C(=C1C)O)C)O)Cc1c[nH]c2c1cccc2 InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-16,21-22,24,26-28,33,36-37H,3,8,12-13H2,1-2,4H3,(H,34,39)/b10-7+/t15-,16+,21+,22-,24-,26-,27-,2 528.26 46209792 CHEMBL1097577 BXGC0018846 n.a C30H50O6 PUQCPGQZNMJWAM-IZXFLCJISA-N O[C@H]1C[C@@]2(C)[C@@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)C[C@@H]([C@@]1([C@H]2CC(C)(C)[C@H](C1)O)C(=O)O)O)C InChI=1S/C30H50O6/c1-25(2)12-17-16-8-9-20-27(5)13-18(31)23(34)26(3,4)19(27)10-11-28(20,6)29(16,7)14-22(33)30(17,24(35)36)15-21(25)32/h16-23,31-34H,8-15H2,1-7H3,(H,35,36)/t16-,17-,18-,19+,20+,21-,22-,23-,27-,28+,29+,30+/m0/s1 506.36 BXGC0018847 n.a C29H48O HCXVJBMSMIARIN-XODOBFCDSA-N CC[C@@H](C(C)C)/C=C\[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8-/t20-,21+,23+,24+,25+,26+,27+,28+,29+/m0/s1 412.37 BXGC0018848 n.a C48H72O14 RRZXIRBKKLTSOM-LFOOHIAMSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49- 872.49 59310708 BXGC0018849 n.a C36H38O16 BYQKEKUAWGGZTQ-JCEWGHKSSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2)/C=C\C(=O)c2ccc(cc2O)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4-,13-6+/t28-,30+,31-,3 726.22 BXGC0018850 Scullcapflavone C17H16O6 BTVSNVKVWQGSKK-UHFFFAOYSA-N COc1c(OC)cc(c2c1OC(CC2=O)c1ccccc1O)O InChI=1S/C17H16O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-6,8,13,18,20H,7H2,1-2H3 5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-2,3-dihydrochromen-4-one 316.09 85434272 BXGC0018851 Woodfordin A C75H56O48 HUDRVRFMJDNTKX-GBDOURBHSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O) InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)112-16-42-55(99)61(118-66(104)19-3-29(78)47(91)30(79)4-19)63(74(115-42)122-69(107)22-9-35(84)50(94)36(85)10-22)121-73(111)26-14-40(89)53(97)58(102)59(26)114-41-15-25-45(57(101)54(41)98)44-24(13-39(88) 1724.19 16130308 BXGC0018852 (E)-3,4-Dimethyl-Pent-2-Enoic Acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Methyl-Amide C31H54N2O WCBPBBFIAODRLI-AWUJJIRRSA-N CC(/C(=C/C(=O)N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)C)/C)C InChI=1S/C31H54N2O/c1-20(2)21(3)18-29(34)33(9)24-14-16-30(5)23(19-24)10-11-25-27-13-12-26(22(4)32(7)8)31(27,6)17-15-28(25)30/h18,20,22-28H,10-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,26+,27-,28-,30-,31+/m0/s1 (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide 470.42 11113449 50135153 CHEMBL344593 BXGC0018853 Ceriopsin G C20H30O2 OCGKWGADQOSSPQ-FHZWTMRJSA-N O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=O)C1)C)C InChI=1S/C20H30O2/c1-17-9-5-15-19(3)8-4-7-18(2,13-21)14(19)6-10-20(15,12-17)11-16(17)22/h13-15H,4-12H2,1-3H3/t14-,15+,17+,18+,19-,20+/m1/s1 302.22 5315792 BXGC0018854 10-Deacetyltaxol C45H49NO13 TYLVGQKNNUHXIP-DAYPOXPHSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1(C2C(OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3, 811.32 11970038 BXGC0018855 Khusimol C15H24O OOYRHNIVDZZGQV-BHPKHCPMSA-N OC[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C InChI=1S/C15H24O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13-,15+/m1/s1 220.18 167519 CHEMBL511334 BXGC0018856 Neocaesalpin A C24H34O9 VYCZHJIATCMHST-CEOQDNAZSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)[C@H]1C[C@@]3(O)OC(=O)C=C3[C@@]([C@@H]1CC2)(C)O)O)(C)C InChI=1S/C24H34O9/c1-12(25)31-16-11-20(3,4)24(30)8-7-14-15(21(24,5)19(16)32-13(2)26)10-23(29)17(22(14,6)28)9-18(27)33-23/h9,14-16,19,28-30H,7-8,10-11H2,1-6H3/t14-,15+,16+,19+,21+,22+,23-,24-/m1/s1 [(1R,2S,4aR,6aR,7S,10aR,11aS,11bS)-1-acetyloxy-4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate 466.22 15227227 BXGC0018857 n.a C53H88O22 HBTODKWWQKMJQW-YBAKVSCASA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)CCC=C(C)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H88O22/c1-23(2)9-8-10-27(70-47-43(66)40(63)37(60)30(73-47)21-68-46-42(65)38(61)34(57)24(3)69-46)25-13-16-51(6)26(25)11-12-32-52(51,7)17-14-31-50(4,5)33(15-18-53(31,32)22-56)74-49-45(41(64)36(59)29(20-55)72-49)75-48-44(67)39(62)35(58)28(19-54)7 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan- 1076.58 BXGC0018858 (R)-alpha-methylbutyryl alkannin C21H24O6 ODQATBANLZCROD-PXAZEXFGSA-N CC[C@H](C(=O)O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12-,17+/m1/s1 [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (2R)-2-methylbutanoate 372.16 21603524 CHEMBL463441 BXGC0018859 n.a C41H64O14 HXJRGSFMHNTBIK-UFQNXWCKSA-N O[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CCOC2=O)C)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)C InChI=1S/C41H64O14/c1-19-35(46)28(42)16-33(50-19)54-37-21(3)52-34(18-30(37)44)55-36-20(2)51-32(17-29(36)43)53-23-8-11-39(4)22(14-23)6-7-26-27(39)15-31(45)40(5)25(9-12-41(26,40)48)24-10-13-49-38(24)47/h10,19-23,25-37,42-46,48H,6-9,11-18H2,1-5H3/t19-,20-,21 780.43 BXGC0018860 [(25S)-26-(beta-D-Glucopyranosyloxy)-22alpha-methoxyfurosta-5-ene-3beta-yl]6-O-acetyl-2-O-alpha-L-rhamnopyranosyl-3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C60H98O28 BJVYIZFKHTVRIM-LAVATZBFSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[ InChI=1S/C60H98O28/c1-23(21-78-53-46(72)43(69)39(65)34(19-61)82-53)11-16-60(76-8)24(2)37-33(88-60)18-32-30-10-9-28-17-29(12-14-58(28,6)31(30)13-15-59(32,37)7)81-57-52(87-54-47(73)42(68)38(64)25(3)79-54)51(41(67)36(84-57)22-77-27(5)63)86-55-49(75)45(71)50( 1266.62 10996873 CHEMBL505465 BXGC0018861 triptogelin G-2 C24H32O5 MDUQZKJGFROTKT-JSJPKNAYSA-N CC(=O)O[C@H]1CC[C@H]([C@]23[C@]1(C)[C@H](C[C@H](C2)C(O3)(C)C)OC(=O)c1ccccc1)C InChI=1S/C24H32O5/c1-15-11-12-19(27-16(2)25)23(5)20(28-21(26)17-9-7-6-8-10-17)13-18-14-24(15,23)29-22(18,3)4/h6-10,15,18-20H,11-14H2,1-5H3/t15-,18-,19+,20+,23+,24+/m1/s1 400.22 44419629 CHEMBL374470 BXGC0018862 3,4-dimethyl-5-phenyl-1,3-oxazolidine C11H15NO POZQVPIDBKNJTK-UHFFFAOYSA-N CC1N(C)COC1c1ccccc1 InChI=1S/C11H15NO/c1-9-11(13-8-12(9)2)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 3,4-dimethyl-5-phenyl-1,3-oxazolidine 177.12 434666 BXGC0018863 sescandelin C11H10O5 QFIOPJBPPBDOEP-YFKPBYRVSA-N Oc1cc(O)c2c(c1)c(coc2=O)[C@@H](O)C InChI=1S/C11H10O5/c1-5(12)8-4-16-11(15)10-7(8)2-6(13)3-9(10)14/h2-5,12-14H,1H3/t5-/m0/s1 6,8-dihydroxy-4-[(1S)-1-hydroxyethyl]isochromen-1-one 222.05 10998597 BXGC0018864 7-O-(4-Hydroxycinnamoyl)astragalin C30H26O13 CAHLQXBTMALBQE-VWMSDXGPSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC(=O)/C=C/c2ccc(cc2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 594.14 101429564 BXGC0018865 n.a C26H28O14 NVKNRXOMCYTFJF-KFUJJNARSA-N OCc1c(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25-,26-/m1/s1 564.15 BXGC0018866 cis-3-Hexenyl tiglate C11H18O2 JNWQKXUWZWKUAY-UHFFFAOYSA-N CCC=CCCOC(=O)C(=CC)C InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3 hex-3-enyl 2-methylbut-2-enoate 182.13 49993 BXGC0018867 n.a C31H44O14 CNAQVVPIQZVJDR-JUFWMWESSA-N OC[C@H]1O[C@@H](Oc2c(CC=C(C)C)cc(c(c2O)CC=C(C)C)[C@@H](C(=O)O)OC(=O)C[C@@](CC(=O)OC)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H44O14/c1-15(2)7-9-17-11-19(28(29(39)40)44-22(34)13-31(5,41)12-21(33)42-6)18(10-8-16(3)4)23(35)27(17)45-30-26(38)25(37)24(36)20(14-32)43-30/h7-8,11,20,24-26,28,30,32,35-38,41H,9-10,12-14H2,1-6H3,(H,39,40)/t20-,24-,25+,26-,28+,30+,31-/m1/s1 640.27 BXGC0018868 piscidic acid C11H12O7 TUODPMGCCJSJRH-LDYMZIIASA-N OC(=O)[C@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)O InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m1/s1 (2R,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid 256.06 10038020 BXGC0018869 n.a C41H60N10O9 ZDOVFDLIJJGVQM-ACEOEZGZSA-N OC(=N[C@@H]1CCCCN=C(O)[C@H](Cc2ccccc2)N=C([C@@H](N(C(=O)[C@H](N=C([C@@H](N=C1O)C(C)C)O)CCc1ccc(cc1)O)C)C)O)N[C@@H](C(=O)O)CCCNC(=N)N InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17, 836.45 BXGC0018870 magnovatin A C20H22O5 SDXLCXZRXWWAGW-IZDJOXEWSA-N C[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)[C@@H](Cc1ccc2c(c1)OCO2)C InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3/t12-,13-,20+/m1/s1 (1S,2R,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol 342.15 44254704 CHEMBL1077913 BXGC0018871 n.a C30H50O3 JKPOYAJYRYOGBN-ARWCPIPWSA-N CC(=CC/C=C(\[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@H]([C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)/C)C InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10-11,20-26,31-33H,9,12-17H2,1-8H3/b19-11-/t20-,21-,22-,23-,24+,25+,26-,28-,29-,30-/m1/s1 458.38 BXGC0018872 4-[(4-Hydroxybenzyl)oxy]benzyl alcohol C14H14O3 HCAYDPXMXLXVCV-UHFFFAOYSA-N OCc1ccc(cc1)OCc1ccc(cc1)O InChI=1S/C14H14O3/c15-9-11-3-7-14(8-4-11)17-10-12-1-5-13(16)6-2-12/h1-8,15-16H,9-10H2 4-[[4-(hydroxymethyl)phenoxy]methyl]phenol 230.09 5318319 BXGC0018873 7,2',6'-Trihydroxy-5-methoxychalcone C16H14O6 XFUBPGKNMBCAHX-AATRIKPKSA-N COc1cc(O)cc(c1C(=O)/C=C/c1c(O)cccc1O)O InChI=1S/C16H14O6/c1-22-15-8-9(17)7-14(21)16(15)13(20)6-5-10-11(18)3-2-4-12(10)19/h2-8,17-19,21H,1H3/b6-5+ (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,6-dihydroxyphenyl)prop-2-en-1-one 302.08 5321869 BXGC0018874 4-[(E,3S)-3-Hydroxy-7-(4-Hydroxyphenyl)Hept-6-Enyl]Benzene-1,2-Diol C19H22O4 RECNHCLFPNYLCU-VQRJYJFOSA-N O[C@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccc(cc1)O InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m0/s1 4-[(E,3S)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol 314.15 49831709 CHEMBL1269828 BXGC0018875 rubriflorin B C30H34O10 SJNBDGQEQVFVTG-ZGWHAFSYSA-N COC(=O)C[C@H]1OC(C2=C1C[C@]13CC[C@]4([C@H]5[C@](O1)(C(=O)C3=CC2=O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]5[C@@H](C4=O)C)C)(C)C InChI=1S/C30H34O10/c1-12-19-22-21(13(2)26(35)37-22)39-30-23(19)28(5,24(12)33)7-8-29(40-30)11-14-17(10-18(32)36-6)38-27(3,4)20(14)16(31)9-15(29)25(30)34/h9,12-13,17,19,21-23H,7-8,10-11H2,1-6H3/t12-,13-,17+,19+,21+,22+,23-,28-,29-,30-/m0/s1 554.22 16736881 CHEMBL376170 BXGC0018876 [(8E)-8-Decene-4,6-diynyl]6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C22H32O10 ZPCBYJQZZRLGIS-QQHVDITLSA-N C/C=C/C#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H32O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h3-4,13-28H,9-12H2,1-2H3/b4-3+/t13-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[(E)-dec-8-en-4,6-diynoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 456.2 46830375 BXGC0018877 Caffeic Acid 3,4-Dihydroxyphenethyl Ester C17H16O6 CCHKZGVRIOKSEE-ZZXKWVIFSA-N O=C(/C=C/c1ccc(c(c1)O)O)OCCc1ccc(c(c1)O)O InChI=1S/C17H16O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-6,9-10,18-21H,7-8H2/b6-3+ 2-(3,4-dihydroxyphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 316.09 637829 CHEMBL1088583 BXGC0018878 Pyrocurzerenone C15H16O JSWOSPDHAFLJHZ-UHFFFAOYSA-N CC1=Cc2c(CC1)c(C)cc1c2c(C)co1 InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3 1,5,8-trimethyl-6,7-dihydrobenzo[e][1]benzofuran 212.12 12314812 BXGC0018879 n.a C11H18 YRBXRKRLOGXJAN-SNVBAGLBSA-N C=C[C@@H]1C(=C)CCCC1(C)C InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5,10H,1-2,6-8H2,3-4H3/t10-/m1/s1 150.14 BXGC0018880 heliosin C27H30O17 QIAVRJHHAWLZNB-RLPYSRNMSA-N OCC(/C(=C(/C(COCC(/C(=C(/C(COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)O)\O)/O)O)O)\O)/O)O InChI=1S/C27H30O17/c28-6-15(33)21(37)22(38)16(34)7-42-8-17(35)23(39)24(40)18(36)9-43-27-25(41)20-14(32)4-11(29)5-19(20)44-26(27)10-1-2-12(30)13(31)3-10/h1-5,15-18,28-40H,6-9H2/b22-21+,24-23+ 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(E)-2,3,4,5-tetrahydroxy-6-[(E)-2,3,4,5,6-pentahydroxyhex-3-enoxy]hex-3-enoxy]chromen-4-one 626.15 5491920 BXGC0018881 n.a C54H90O21 PUUHOUOZIIUOQD-PMTFRHIJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C(O)CC3=C4C(CC[C@@]23C)[C@H](C)[C@@H]([C@H]([C@@]4(C)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C54H90O21/c1-21-22(2)25-11-15-52(8)26(33(25)54(10,67)23(21)3)17-27(57)45-51(7)14-13-32(50(5,6)31(51)12-16-53(45,52)9)72-48-44(75-46-40(65)37(62)34(59)24(4)69-46)42(28(58)20-68-48)73-49-43(39(64)36(61)30(19-56)71-49)74-47-41(66)38(63)35(60)29(18-5 (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12,14-dihydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S, 1074.6 BXGC0018882 Liquirtigenin C15H12O4 FURUXTVZLHCCNA-AWEZNQCLSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2)O InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 256.07 114829 DFV 50241408 CHEMBL252642 BXGC0018883 Bavachromene C20H18O4 LYPURLGLYLCBSU-VMPITWQZSA-N Oc1ccc(cc1)/C=C/C(=O)c1cc2C=CC(Oc2cc1O)(C)C InChI=1S/C20H18O4/c1-20(2)10-9-14-11-16(18(23)12-19(14)24-20)17(22)8-5-13-3-6-15(21)7-4-13/h3-12,21,23H,1-2H3/b8-5+ (E)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 322.12 5321800 CHEMBL448217 BXGC0018884 Gancaonin S C24H30O4 VLJOWGMLRJTNDQ-UHFFFAOYSA-N CC(=CCc1c(CCc2ccc(c(c2)O)O)cc(c(c1O)CC=C(C)C)O)C InChI=1S/C24H30O4/c1-15(2)5-10-19-18(9-7-17-8-12-21(25)23(27)13-17)14-22(26)20(24(19)28)11-6-16(3)4/h5-6,8,12-14,25-28H,7,9-11H2,1-4H3 5-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol 382.21 480816 BXGC0018885 Eryvarin D C21H20O4 BYZVMAQRPFEPSV-UHFFFAOYSA-N COc1ccc2c(c1CC=C(C)C)oc1c2COc2c1ccc(c2)O InChI=1S/C21H20O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,22H,6,11H2,1-3H3 9-methoxy-10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromen-3-ol 336.14 15546808 50317434 CHEMBL1097045 BXGC0018886 (+)-miliusane V C20H29NO5 IFURIYNUZYASFB-ROJMHPMNSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)[C@@H](CC2=O)N=C(O)C)/CCC=C(C)C InChI=1S/C20H29NO5/c1-12(2)6-5-7-13(3)8-18-20(11-19(25)26-18)10-16(23)15(9-17(20)24)21-14(4)22/h6,8,15-16,18,23H,5,7,9-11H2,1-4H3,(H,21,22)/b13-8+/t15-,16+,18-,20+/m1/s1 N-[(1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide 363.2 11624740 CHEMBL201503 BXGC0018887 vindolinium(1+) C25H32N2O6 CXBGOBGJHGGWIE-IYJDUVQVSA-O COC(=O)[C@@]1(O)[C@H](OC(=O)C)[C@]2(CC)C=CCN3[C@@H]2[C@]2([C@H]1[N+](C)c1c2ccc(c1)OC)CC3 InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25-/m0/s1 457.23 25760681 BXGC0018888 Amlaic acid C28H28O19 JJQWPDOBJQPJCS-UHFFFAOYSA-N OCC1CC(O)C(C(O1)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1C1C(CC(=O)OC1C(=O)OC)C(=O)O)O)O InChI=1S/C28H28O19/c1-43-27(42)23-18(10(24(38)39)6-16(34)45-23)17-11(5-14(32)20(36)21(17)37)26(41)46-22-15(33)4-9(7-29)44-28(22)47-25(40)8-2-12(30)19(35)13(31)3-8/h2-3,5,9-10,15,18,22-23,28-33,35-37H,4,6-7H2,1H3,(H,38,39) 2-methoxycarbonyl-6-oxo-3-[2,3,4-trihydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonylphenyl]oxane-4-carboxylic acid 668.12 5318051 BXGC0018889 Paeonilactone A C10H14O4 NODZICYHUGDVAM-DAGMQNCNSA-N C[C@H]1C(=O)O[C@H]2[C@@H]1CC(=O)[C@](C2)(C)O InChI=1S/C10H14O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h5-7,13H,3-4H2,1-2H3/t5-,6-,7-,10-/m1/s1 (3R,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione 198.09 10821789 BXGC0018890 Phellandral, (R)- C10H16O AEVLWICMAHGAMS-JTQLQIEISA-N O=CC1=CC[C@@H](CC1)C(C)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3/t10-/m0/s1 (4R)-4-propan-2-ylcyclohexene-1-carbaldehyde 152.12 12305140 BXGC0018891 10-Gingerdiol C21H36O4 LGSIUDXMEDKEPY-OALUTQOASA-N CCCCCCCCC[C@@H](C[C@H](CCc1ccc(c(c1)OC)O)O)O InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3/t18-,19-/m0/s1 (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-diol 352.26 101572265 BXGC0018892 daidzein C15H10O4 ZQSIJRDFPHDXIC-QTFCXHRBSA-N Oc1ccc(cc1)c1coc2c(c1=O)c[13cH][13c]([13cH]2)O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H/i5+1,7+1,11+1 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one 254.06 11777207 BXGC0018893 n.a C21H20O6 MDNYVQDDJXPPGW-UHFFFAOYSA-N CC(=CCc1c(O)c(O)ccc1c1oc2cc(O)c(cc2c(=O)c1O)C)C InChI=1S/C21H20O6/c1-10(2)4-5-12-13(6-7-15(22)18(12)24)21-20(26)19(25)14-8-11(3)16(23)9-17(14)27-21/h4,6-9,22-24,26H,5H2,1-3H3 368.13 BXGC0018894 alpha-solamargine C45H73NO16 QCTMYNGDIBTNSK-XEAAVONHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1 883.49 119247 CHEMBL438956 BXGC0018895 n.a C21H24N2O2 MEKVEXUSONMODA-FVWCLLPLSA-N O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]2(CCC3)[C@H](C4)N InChI=1S/C21H24N2O2/c22-17-10-13-12-4-3-8-21(17)14-5-1-2-6-15(14)23-18(24)11-16(25-9-7-12)19(13)20(21)23/h1-2,5-7,13,16-17,19-20H,3-4,8-11,22H2/t13-,16-,17-,19-,20-,21+/m0/s1 336.18 57394605 BXGC0018896 6-hydroxy-isosclerone C10H10O4 YIIXGDYMMKWBPB-ZETCQYMHSA-N Oc1cc2[C@@H](O)CCC(=O)c2c(c1)O InChI=1S/C10H10O4/c11-5-3-6-7(12)1-2-8(13)10(6)9(14)4-5/h3-4,7,11-12,14H,1-2H2/t7-/m0/s1 (4S)-4,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one 194.06 44585560 CHEMBL510767 BXGC0018897 8-O-Angeloyl-9-O-acetylanthemolide B C22H28O9 CUWOCEBPPUEJCN-WILIPAAYSA-N C/C=C(\C(=O)O[C@@H]1[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]([C@]([C@@H]1OC(=O)C)(C)O)C=C[C@@]2(C)OO)/C InChI=1S/C22H28O9/c1-7-10(2)19(24)30-17-14-11(3)20(25)29-16(14)15-13(8-9-21(15,5)31-27)22(6,26)18(17)28-12(4)23/h7-9,13-18,26-27H,3H2,1-2,4-6H3/b10-7-/t13-,14+,15+,16+,17-,18-,21-,22+/m1/s1 [(3aS,4R,5R,6S,6aR,9R,9aS,9bS)-5-acetyloxy-9-hydroperoxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate 436.17 5318748 BXGC0018898 2(1H)-Quinolinone, 6-hydroxy-4-methoxy-1-methyl- C11H11NO3 PMIJOJQWNBZWIA-UHFFFAOYSA-N COc1cc(=O)n(c2c1cc(O)cc2)C InChI=1S/C11H11NO3/c1-12-9-4-3-7(13)5-8(9)10(15-2)6-11(12)14/h3-6,13H,1-2H3 6-hydroxy-4-methoxy-1-methylquinolin-2-one 205.07 158015 BXGC0018899 Cimicifugoside H 2 C35H54O10 SUNYLGIAMKNXMN-GLWILYKISA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)[C@@H](O)C[C@]2([C@@]1(C)CC(=O)[C@@H]2[C@@H](CC(=O)[C@@H](C(O)(C)C)O)C)C InChI=1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,3 634.37 10100589 BXGC0018900 n.a C38H56O4 SWIWTAJTJOYCTB-WNUOVGGOSA-N COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@@H]4CC[C@@H]3[C@H](CC[C@H](C(C)C)C)C)C)C2)C)ccc1O InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25-,26+,29+,30+,31-,32-,33+,37+,38-/ 576.42 BXGC0018901 n.a C15H20O5 DEQKXGXANSEDAD-BSLNNEFRSA-N OO[C@H]1CC/C(=C/[C@H]([C@H]2[C@H](/C=C/1\C)OC(=O)C2=C)O)/C InChI=1S/C15H20O5/c1-8-4-5-12(20-18)9(2)7-13-14(11(16)6-8)10(3)15(17)19-13/h6-7,11-14,16,18H,3-5H2,1-2H3/b8-6+,9-7+/t11-,12+,13+,14+/m1/s1 280.13 BXGC0018902 6beta-angeloyloxy-3beta,8beta-dihydroxyeremophil-7(11)-en-12,8alpha-olide C20H28O6 YOQIGAVHLYFIAF-GBKWMQNZSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O)/C InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6-/t12-,13+,14-,16+,19+,20-/m0/s1 364.19 139072143 BXGC0018903 n.a C49H78O16 YLHXSKZGPASTOD-UPPXEMQLSA-N CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C(=CC[C@]4([C@@H]3C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]3([C@@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44, 922.53 BXGC0018904 Microtropioside D C32H56O14 UGXGNDFGUYJPTJ-SVVOPOECSA-N OC[C@H]1O[C@@H](OC[C@@H]([C@@]2(C)CC[C@@H]3[C@](O2)(C)CC[C@H]2[C@@]3(C)CC[C@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H56O14/c1-29(2)17-6-10-31(4)18(30(17,3)9-8-20(29)45-28-26(41)24(39)22(37)16(13-34)44-28)7-11-32(5,46-31)19(35)14-42-27-25(40)23(38)21(36)15(12-33)43-27/h15-28,33-41H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,20-,21-,22-,23+,24+,25-,26-,27-,28+,30-,31+ (2R,3R,4S,5S,6R)-2-[(2S)-2-[(3R,4aS,6aS,8R,10aR,10bS)-3,4a,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 664.37 101506968 BXGC0018905 coriamyrtine C15H18O5 BWWDLKVKPVKBGJ-LODGOARESA-N O=C1OC2[C@H](C1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1(C2)C)CO3)C(=C)C InChI=1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7?,8-,9?,10-,11+,13+,14-,15+/m1/s1 278.12 5458757 BXGC0018906 Artemorin C15H20O3 JNHKVMWTQCZYHK-GRZPXJOKSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](CC1)O InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13-,14-/m0/s1 248.14 13895724 BXGC0018907 n.a C26H30O8 GZFKAVWTLKZZPF-CVZATPLPSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)C[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C InChI=1S/C26H30O8/c1-22(2)18-14(27)10-24(4)15(25(18)12-31-17(28)9-16(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,15-16,18-20H,5,7,9-10,12H2,1-4H3/t15-,16-,18-,19-,20+,23-,24+,25-,26+/m0/s1 470.19 BXGC0018908 erythro-Guaiacylglycerol beta-coniferyl ether C20H24O7 FYEZJIXULOZDRT-YIYNPQHWSA-N OC/C=C/c1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m0/s1 (1R,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol 376.15 14274760 CHEMBL1761713 BXGC0018909 Furan-2(5H)-One C4H4O2 VIHAEDVKXSOUAT-UHFFFAOYSA-N C1OC(=O)C=C1 InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2 2H-furan-5-one 84.02 10341 50360798 CHEMBL166223 BXGC0018910 n.a C15H22O4 ARZSGVZNVGEBHV-QOAGTBBCSA-N O=C1OCC2=C1[C@H](O)[C@H](C)[C@@H]1[C@H]([C@@H]2O)CC(C1)(C)C InChI=1S/C15H22O4/c1-7-8-4-15(2,3)5-9(8)13(17)10-6-19-14(18)11(10)12(7)16/h7-9,12-13,16-17H,4-6H2,1-3H3/t7-,8-,9-,12-,13+/m1/s1 266.15 BXGC0018911 alpha-cuparenone C15H20O CYQNNBVTDFXXHX-HNNXBMFYSA-N O=C1CC[C@@](C1(C)C)(C)c1ccc(cc1)C InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8H,9-10H2,1-4H3/t15-/m0/s1 (3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-one 216.15 11106791 BXGC0018912 NMVT C17H25N3O2 OQYFURUBPANIIX-BBRMVZONSA-N OC[C@H](Cc1c[nH]c2c1cccc2)N=C([C@H](C(C)C)NC)O InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1 (2S)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanamide 303.19 91115345 B9R BXGC0018913 n.a C18H19NO5 NWAYYOQRSAEORM-GQAVTEOGSA-N CC(=O)O[C@@H]1C=C[C@@]23[C@@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17+,18-/m1/s1 329.13 BXGC0018914 3beta-Acetoxytaraxasterane-20-ene-22-one C32H50O3 IDRPODWUMQYTSV-PKNLABSHSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)C(=CC1=O)C)C)C)C InChI=1S/C32H50O3/c1-19-18-25(34)30(7)16-17-31(8)22(27(30)20(19)2)10-11-24-29(6)14-13-26(35-21(3)33)28(4,5)23(29)12-15-32(24,31)9/h18,20,22-24,26-27H,10-17H2,1-9H3/t20-,22-,23+,24-,26+,27-,29+,30+,31-,32-/m1/s1 [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-9-oxo-1,2,3,4a,5,6,6a,7,8,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate 482.38 100936445 BXGC0018915 Propylcyclohexane C9H18 DEDZSLCZHWTGOR-UHFFFAOYSA-N CCCC1CCCCC1 InChI=1S/C9H18/c1-2-6-9-7-4-3-5-8-9/h9H,2-8H2,1H3 propylcyclohexane 126.14 15505 BXGC0018916 n.a C31H39NO6 GCERPZSZVAOMGR-QOFCDOINSA-N C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](OC(=O)C)C(=C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1)C InChI=1S/C31H39NO6/c1-19-10-8-14-24(34)16-17-27(35)38-31-25(15-9-11-19)29(37-22(4)33)21(3)20(2)28(31)26(32-30(31)36)18-23-12-6-5-7-13-23/h5-7,9,12-13,15-17,19-20,24-26,28-29,34H,3,8,10-11,14,18H2,1-2,4H3,(H,32,36)/b15-9+,17-16+/t19-,20-,24-,25+,26+,28+,29 521.28 BXGC0018917 Bicyclomahanimbicine C24H27NO UAEHAKMCIFYYGZ-UHFFFAOYSA-N Cc1ccc2c(c1)c1cc(C)c3c(c1[nH]2)C1C2C(O3)(C)CCC2C1(C)C InChI=1S/C24H27NO/c1-12-6-7-17-14(10-12)15-11-13(2)22-18(21(15)25-17)20-19-16(23(20,3)4)8-9-24(19,5)26-22/h6-7,10-11,16,19-20,25H,8-9H2,1-5H3 345.21 5315354 BXGC0018918 Hydroxylindestenolide C15H18O3 BCKDXTZTXHTKQP-BDHHQKMPSA-N C=C1CC=C[C@]2([C@H]1C=C1C(C)C(=O)O[C@]1(C2)O)C InChI=1S/C15H18O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h4,6-7,10-11,17H,1,5,8H2,2-3H3/t10?,11-,14+,15-/m0/s1 (4aS,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-3,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one 246.13 46883415 CHEMBL1079724 BXGC0018919 Leachianol F C28H24O7 PRITZUOAMIVROM-DNZWLJDLSA-N Oc1ccc(cc1)[C@H]([C@H]1c2cc(O)cc(c2[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)O)O InChI=1S/C28H24O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)27(22-12-21(33)13-23(34)26(22)24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27-35H/t24-,25-,27-,28+/m0/s1 (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol 472.15 60151314 BXGC0018920 Hexanorcucurbitacin I C24H32O5 YDJNVIWFYBBVAK-XDISOHHISA-N O[C@@H]1C[C@@]2([C@]([C@H]1C(=O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C=C(C(=O)C2(C)C)O)C)C InChI=1S/C24H32O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,9,14,16-17,19,26-27H,8,10-11H2,1-6H3/t14-,16-,17+,19+,22+,23-,24+/m1/s1 (8S,9R,10R,13R,14S,16R,17R)-17-acetyl-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione 400.22 70681229 CHEMBL2017892 BXGC0018921 Isoindigo C16H10N2O2 MLCPSWPIYHDOKG-BUHFOSPRSA-N OC1=Nc2c(/C/1=C/1\C(=Nc3c1cccc3)O)cccc2 InChI=1S/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8H,(H,17,19)(H,18,20)/b14-13+ (3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-indol-2-one 262.07 50342561 CHEMBL515155 BXGC0018922 n.a C70H104O32 MNXFXXWQAAMVMW-FIQSWEHOSA-N OC[C@H]1O[C@H](O[C@H]2CO[C@@H]([C@H]([C@H]2O)O)O[C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O[C@H]([C@H]([C@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)OC)C)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(C)CC[C@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@H]4O[C@H] InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74 1456.65 BXGC0018923 Furanojaponin C20H28O3 DDJITDJHDCLHOK-VAHIDXFOSA-N C/C=C(\C(=O)O[C@@H]1C[C@H](C)[C@@]2([C@H](C1)Cc1c(C2)c(co1)C)C)/C InChI=1S/C20H28O3/c1-6-12(2)19(21)23-16-7-14(4)20(5)10-17-13(3)11-22-18(17)9-15(20)8-16/h6,11,14-16H,7-10H2,1-5H3/b12-6-/t14-,15+,16+,20+/m0/s1 [(4aR,5S,7R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate 316.2 5317429 BXGC0018924 cytisine C11H14N2O ANJTVLIZGCUXLD-VEDVMXKPSA-N O=c1cccc2n1C[C@H]1CNCC2C1 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9?/m1/s1 190.11 6708720 BXGC0018925 oxypeucedanine C16H18O4 HDEVIKJSKVDTJB-UHFFFAOYSA-N COC1CCC2C(C1)OC=C(C2=O)Oc1ccccc1 InChI=1S/C16H18O4/c1-18-12-7-8-13-14(9-12)19-10-15(16(13)17)20-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3 7-methoxy-3-phenoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one 274.12 77519186 BXGC0018926 n.a C42H70O14 FNXYRVWTRCZIIF-QYXUTJJQSA-N CC(=O)O[C@@H]1C[C@@](C)(OC([C@H]1O)(C)C)[C@H]1CC[C@@]2([C@H]1[C@H](O)C[C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)C InChI=1S/C42H70O14/c1-20(43)53-25-17-42(9,56-38(4,5)34(25)50)21-10-14-41(8)29(21)22(44)16-27-39(6)13-12-28(37(2,3)26(39)11-15-40(27,41)7)54-36-33(31(48)24(46)19-52-36)55-35-32(49)30(47)23(45)18-51-35/h21-36,44-50H,10-19H2,1-9H3/t21-,22+,23+,24-,25+,26-,27 798.48 BXGC0018927 (2R)-3beta,7-Dihydroxyflavanone C15H12O4 LVCUVLHYCYWHDY-LSDHHAIUSA-N Oc1ccc2c(c1)O[C@@H]([C@H](C2=O)O)c1ccccc1 InChI=1S/C15H12O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,14-16,18H/t14-,15+/m0/s1 (2R,3R)-3,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one 256.07 14730799 CHEMBL252667 BXGC0018928 Epigalantamine C17H21NO3 ASUTZQLVASHGKV-IFIJOSMWSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@H](C1)O InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1 287.15 676392 CHEMBL1565544 BXGC0018929 n.a C25H36O5 PJJKEFBNTHAOBF-GOSISDBHSA-N CC(=CCC1(CC=C(C)C)C(=O)C2=C(C(=C1O)C(=O)C(C)C)O[C@H](C2)C(O)(C)C)C InChI=1S/C25H36O5/c1-14(2)9-11-25(12-10-15(3)4)22(27)17-13-18(24(7,8)29)30-21(17)19(23(25)28)20(26)16(5)6/h9-10,16,18,28-29H,11-13H2,1-8H3/t18-/m1/s1 416.26 BXGC0018930 n.a C26H32O12 KESZFNUQHQOKBT-RHYMDBNLSA-N O[C@@H]1[C@@H](O)[C@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]([C@H]1O)COC(=O)c1ccccc1 InChI=1S/C26H32O12/c27-18-16(12-34-24(33)15-9-5-2-6-10-15)37-26(23(32)20(18)29)36-13-17-19(28)21(30)22(31)25(38-17)35-11-14-7-3-1-4-8-14/h1-10,16-23,25-32H,11-13H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate 536.19 73346132 CHEMBL2419617 BXGC0018931 Tumidulin C17H14Cl2O7 CSRJYVIKHJFLSA-UHFFFAOYSA-N COC(=O)c1c(C)cc(cc1O)OC(=O)c1c(C)c(Cl)c(c(c1O)Cl)O InChI=1S/C17H14Cl2O7/c1-6-4-8(5-9(20)10(6)16(23)25-3)26-17(24)11-7(2)12(18)15(22)13(19)14(11)21/h4-5,20-22H,1-3H3 (3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 3,5-dichloro-2,4-dihydroxy-6-methylbenzoate 400.01 317010 BXGC0018932 n.a C30H30O7 KRTCDLDCFRBDRW-QTRULRJKSA-N C=C1C(=O)O[C@H]2[C@H]1CC[C@H]1C3=C(C(=O)C(=C)[C@@H]23)[C@]2(CC1)C(=O)C[C@@H]1[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC1=C)O InChI=1S/C30H30O7/c1-11-9-18(31)20-14(4)29(35)37-27(20)23-17(11)10-19(32)30(23)8-7-15-5-6-16-12(2)28(34)36-26(16)21-13(3)25(33)24(30)22(15)21/h15-18,20-21,23,26-27,31H,1-10H2/t15-,16+,17+,18-,20-,21-,23+,26+,27+,30-/m1/s1 502.2 BXGC0018933 Glucotropaeolin C14H19NO9S2 QQGLQYQXUKHWPX-BXLHIMNRSA-M OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10+/t9-,11-,12+,13-,14+/m1/s1 [(E)-[2-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate 408.04 9548604 BXGC0018934 rhododendrin C16H24O7 KLLYDTMVSVIJEH-YYMOATHLSA-N OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol 328.15 442538 CHEMBL1086682 BXGC0018935 Narwedine C17H19NO3 QENVUHCAYXAROT-MCVKWTAESA-N COc1ccc2c3c1OC1C3(CCN(C2)C)C=C(C(=O)C1([2H])[2H])[2H] InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/i5D,9D2 285.14 10446822 BXGC0018936 cadinane C15H28 FZZNNPQZDRVKLU-YTFOTSKYSA-N C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C InChI=1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1 (1S,4S,4aS,6S,8aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene 208.22 9548708 BXGC0018937 Benzyl Beta-D-Ribofuranoside C12H16O5 MBBBSHXQRFAIPA-DDHJBXDOSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)OCc1ccccc1 InChI=1S/C12H16O5/c13-6-9-10(14)11(15)12(17-9)16-7-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11-,12-/m1/s1 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol 240.1 11149145 CHEMBL3236514 BXGC0018938 2-(beta-D-Glucopyranosyloxy)-4-methoxybenzenepropanoic acid methyl ester C17H24O9 MTRNLFDSILFHHT-USACIQFYSA-N OC[C@H]1O[C@@H](Oc2cc(OC)ccc2CCC(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O9/c1-23-10-5-3-9(4-6-13(19)24-2)11(7-10)25-17-16(22)15(21)14(20)12(8-18)26-17/h3,5,7,12,14-18,20-22H,4,6,8H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1 methyl 3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate 372.14 10894025 BXGC0018939 1-Nonacosanol C29H60O PKBSGDQYUYBUDY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C29H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30/h30H,2-29H2,1H3 nonacosan-1-ol 424.46 243696 BXGC0018940 n.a C19H26O7 QFJNAUKGMNMIGV-HTFPEHADSA-N CC(=O)O[C@@H]1C[C@@H]([C@@H]2[C@]1(C)[C@H](O)[C@H]1[C@H](C[C@H]2C)OC(=O)C1=C)OC(=O)C InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(22)19(5)14(25-11(4)21)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14-,15-,16-,17-,19-/m1/s1 366.17 BXGC0018941 3-O-(Argininylsuccinoyl)bufogenin C34H48N4O8 QAJWYASXXLGROG-LLZTUUJGSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C)O InChI=1S/C34H48N4O8/c1-32-13-11-21(45-29(41)10-8-27(39)38-25(30(42)43)4-3-15-37-31(35)36)16-20(32)6-7-23-22(32)12-14-33(2)24(17-26-34(23,33)46-26)19-5-9-28(40)44-18-19/h5,9,18,20-26H,3-4,6-8,10-17H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)/t20-,21+,22+,23-,2 640.35 102574724 BXGC0018942 Oleracein B C25H27NO12 HTRBZHHBMJDWGG-CGHSGWKJSA-N OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@H](N3C(=O)/C=C/c2ccc(c(c2)OC)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H27NO12/c1-36-17-6-11(2-4-15(17)28)3-5-20(30)26-13-9-18(16(29)8-12(13)7-14(26)24(34)35)37-25-23(33)22(32)21(31)19(10-27)38-25/h2-6,8-9,14,19,21-23,25,27-29,31-33H,7,10H2,1H3,(H,34,35)/b5-3+/t14-,19+,21+,22-,23+,25+/m0/s1 (2S)-5-hydroxy-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid 533.15 21574473 CHEMBL3740446 BXGC0018943 ethyl 3,4-dicaffeoylquinate C27H28O12 RGAMPVVUXFUXES-FYOODVSHSA-N CCOC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C27H28O12/c1-2-37-26(35)27(36)13-21(32)25(39-24(34)10-6-16-4-8-18(29)20(31)12-16)22(14-27)38-23(33)9-5-15-3-7-17(28)19(30)11-15/h3-12,21-22,25,28-32,36H,2,13-14H2,1H3/b9-5+,10-6+/t21-,22-,25-,27+/m1/s1 ethyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate 544.16 10554540 CHEMBL1087757 BXGC0018944 talatisamine C24H39NO5 BDCURAWBZJMFIK-DESHLTLPSA-N COC[C@]12CCC(C34[C@@H]2C[C@@H]([C@@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4CC(C2O)[C@H](C1)OC)O)OC InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13?,14-,15+,16+,17-,18?,19-,20?,21+,22+,23+,24?/m1/s1 421.28 5459122 BXGC0018945 Tenuifoliose D C60H74O34 SCYSFNIIPPKROH-TUFIATKNSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(cc1)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)OC(=O)/C=C/c InChI=1S/C60H74O34/c1-26(64)81-23-37-43(72)51(89-56-47(76)45(74)41(70)34(20-61)84-56)49(78)58(86-37)90-52-50(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)46(75)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S 1338.41 6326141 BXGC0018946 2-propylquinoline C12H13N IZXJPGLOYYDHRM-UHFFFAOYSA-N CCCc1ccc2c(n1)cccc2 InChI=1S/C12H13N/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11/h3-4,6-9H,2,5H2,1H3 2-propylquinoline 171.1 74166 CHEMBL354607 BXGC0018947 Canavalia gibberellin II C19H22O6 UPCTWJNMQCQZPT-QFNTWTSFSA-N OCC12C=CCC3(C2[C@H](C(=O)O)C24C3CCC(C4)(C(=C)C2)O)OC1=O InChI=1S/C19H22O6/c1-10-7-17-8-18(10,24)6-3-11(17)19-5-2-4-16(9-20,15(23)25-19)13(19)12(17)14(21)22/h2,4,11-13,20,24H,1,3,5-9H2,(H,21,22)/t11?,12-,13?,16?,17?,18?,19?/m1/s1 346.14 5315654 BXGC0018948 perillyl alcohol C10H16O NDTYTMIUWGWIMO-SNVBAGLBSA-N OCC1=CC[C@H](CC1)C(=C)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol 152.12 369312 CHEMBL236687 BXGC0018949 n.a C47H74N4O RRHRHNVKUPVKNV-GSYCUJGJSA-N CN([C@@H]1CC[C@@]2(C(=CC[C@H]3[C@@H]2CC[C@@]24[C@@H]3CC[C@H]4[C@H](N(C2)C(=O)N2C[C@]34[C@@H]([C@@H]2C)CC[C@H]4[C@H]2[C@H](CC3)[C@@]3(C)CC[C@@H](CC3=CC2)N(C)C)C)C1)C)C InChI=1S/C47H74N4O/c1-29-37-13-15-41-35-11-9-31-25-33(48(5)6)17-21-44(31,3)39(35)19-23-46(37,41)27-50(29)43(52)51-28-47-24-20-40-36(42(47)16-14-38(47)30(51)2)12-10-32-26-34(49(7)8)18-22-45(32,40)4/h9-10,29-30,33-42H,11-28H2,1-8H3/t29-,30+,33-,34+,35+,36-, 710.59 BXGC0018950 n.a C24H20N4O KMDLOETUWUPGMB-BXCCFQQFSA-N Cc1cc(ccc1N/N=C/1\C(=O)C=Cc2c1cccc2)N=Nc1ccccc1C InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,27H,1-2H3/b26-25?,28-24- (1Z)-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-one 380.16 BXGC0018951 2,3-Dimethoxy-5,8,13,13aalpha-tetrahydro-6H-dibenzo[a,g]quinolizine-9,10-diol C19H21NO4 SUHDGQSJNMIRRN-HNNXBMFYSA-N COc1cc2c(cc1OC)CCN1[C@H]2Cc2ccc(c(c2C1)O)O InChI=1S/C19H21NO4/c1-23-17-8-12-5-6-20-10-14-11(3-4-16(21)19(14)22)7-15(20)13(12)9-18(17)24-2/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 (13aS)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-9,10-diol 327.15 101663205 CHEMBL3793052 BXGC0018952 stigmastanol C29H52O LGJMUZUPVCAVPU-HRJGVYIJSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 416.4 241572 CHEMBL252364 BXGC0018953 Annocherine A C17H15NO4 XWZBLZPLPZOXQV-KRWDZBQOSA-N COc1cc2ccnc(c2cc1O)[C@H](c1ccc(cc1)O)O InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s1 1-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol 297.1 637078 BXGC0018954 (Z)-4-Chloro-2,3-dimethyl-1,3-hexadiene C8H13Cl RIDCARBEKJXPKS-FPLPWBNLSA-N CC/C(=C(/C(=C)C)\C)/Cl InChI=1S/C8H13Cl/c1-5-8(9)7(4)6(2)3/h2,5H2,1,3-4H3/b8-7- (3Z)-4-chloro-2,3-dimethylhexa-1,3-diene 144.07 5372743 BXGC0018955 2-(3-Ethyl-8-Methoxy-1,2,3,4,6,7,12,12B-Octahydro-Indolo[2,3-A]Quinolizin-2-Yl)-3-Methoxy-Acrylic Acid Methyl Ester C23H30N2O4 LELBFTMXCIIKKX-QVRQZEMUSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1 methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 398.22 3034396 CHEMBL299031 BXGC0018956 Mudanpioside B C31H34O14 ZZDSOWSESREIGP-DYMNNOMASA-N COc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-25(37)15-3-7-17(32)8-4-15)43-26-23(35)22(34)21(33)19(42-26)12-40-24(36)16-5-9-18(39-2)10-6-16/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m 630.19 21631102 CHEMBL2205292 BXGC0018957 Cembrene C20H32 DMHADBQKVWXPPM-HPKGDXISSA-N C/C/1=C\CC/C(=C/C/C=C(\C=C\C(CC1)C(C)C)/C)/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+ (1E,3Z,6E,10E)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 272.25 6430770 BXGC0018958 2-oleoylglycerol C21H40O4 UPWGQKDVAURUGE-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- 1,3-dihydroxypropan-2-yl (Z)-octadec-9-enoate 356.29 5319879 197165 CHEMBL3182200 BXGC0018959 10-O-cis-p-Methoxycinnamoylcatalpol C25H30O12 JRFQPVXQDUFGRY-MIMJVIGZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)/C=C\c4ccc(cc4)OC)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O12/c1-32-13-5-2-12(3-6-13)4-7-16(27)34-11-25-17-14(18(28)22(25)37-25)8-9-33-23(17)36-24-21(31)20(30)19(29)15(10-26)35-24/h2-9,14-15,17-24,26,28-31H,10-11H2,1H3/b7-4-/t14-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (Z)-3-(4-methoxyphenyl)prop-2-enoate 522.17 101937997 BXGC0018960 Glansrin C C41H26O26 FHGSTFLYPSWRJJ-PAUAIRJDSA-N O[C@@H]1COC(=O)c2cc(O)c3c(c2c2c(C(=O)O[C@H]1C1OC(=O)c4cc(O)c(c(c4c4c5C(=O)OC1C(O)c5c(O)c(c4O)O)O)O)cc(O)c(c2O)O)OC(=O)c1c(O3)c(O)c(c(c1)O)O InChI=1S/C41H26O26/c42-10-1-6-15(24(50)21(10)47)17-8(3-13(45)32-34(17)65-40(60)9-4-12(44)23(49)30(56)31(9)63-32)37(57)62-5-14(46)33(64-38(6)58)36-35-28(54)20-19(41(61)66-35)18(26(52)29(55)27(20)53)16-7(39(59)67-36)2-11(43)22(48)25(16)51/h1-4,14,28,33,35-3 934.07 101260012 BXGC0018961 6'-Hydroxy-7'-Methoxybergamottin C22H26O6 DXUCGAHPDLXISA-CECLQJIQSA-N COC([C@@H](CC/C(=C/COc1c2ccoc2cc2c1ccc(=O)o2)/C)O)(C)C InChI=1S/C22H26O6/c1-14(5-7-19(23)22(2,3)25-4)9-11-27-21-15-6-8-20(24)28-18(15)13-17-16(21)10-12-26-17/h6,8-10,12-13,19,23H,5,7,11H2,1-4H3/b14-9+/t19-/m1/s1 4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one 386.17 53316972 50335597 CHEMBL1651089 BXGC0018962 dibenzothiophene C12H8S IYYZUPMFVPLQIF-UHFFFAOYSA-N c1ccc2c(c1)sc1c2cccc1 InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H dibenzothiophene 184.03 3023 83R CHEMBL219828 BXGC0018963 spicigerolide C20H26O10 IIGKKKGWVQSBLY-FLOMCYJLSA-N CC(=O)O[C@H]([C@@H]([C@H]([C@@H](OC(=O)C)C)OC(=O)C)OC(=O)C)/C=C\[C@H]1CC=CC(=O)O1 InChI=1S/C20H26O10/c1-11(26-12(2)21)19(28-14(4)23)20(29-15(5)24)17(27-13(3)22)10-9-16-7-6-8-18(25)30-16/h6,8-11,16-17,19-20H,7H2,1-5H3/b10-9-/t11-,16+,17-,19-,20-/m0/s1 426.15 10251859 CHEMBL562047 BXGC0018964 Lilagenin C27H42O4 ORXKASWXOVPKDV-CTGSJARNSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1 430.31 12311228 BXGC0018965 2-Methylbutanedioicacidbis ester C13H24O4 YJJLDYAUGTVVPM-UHFFFAOYSA-N CCC(OC(=O)CC(C(=O)OC(CC)C)C)C InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3 dibutan-2-yl 2-methylbutanedioate 244.17 575332 BXGC0018966 n.a C26H28O15 WRLBRIWXGBKVHQ-LKAYSPLXSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C26H28O15/c1-8-17(32)20(35)24(41-25-21(36)18(33)14(31)7-37-25)26(38-8)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,14+,17-,18-,20+,21+,24+,25-,26+/m0/s1 580.14 BXGC0018967 n.a C26H28O5 SVHCNENPWOPFOI-BVZFJXPGSA-N COc1c2c(OC[C@@H]3[C@@H]2Oc2c3cc3c(c2)OC(C=C3)(C)C)cc(c1CC=C(C)C)O InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)11-22-23(24(16)28-5)25-18(13-29-22)17-10-15-8-9-26(3,4)31-20(15)12-21(17)30-25/h6,8-12,18,25,27H,7,13H2,1-5H3/t18-,25-/m0/s1 420.19 BXGC0018968 Daurinoline C37H42N2O6 APIHNXDZCYDPTF-PBBFAOSKSA-N COc1cc2c(cc1OC)CCN(C2Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(OC)c(c2)O)O)C InChI=1S/C37H42N2O6/c1-38-14-12-25-19-33(41)34(42-3)21-28(25)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-29-22-37(44-5)36(43-4)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31?/m1/s1 (1R)-1-[[4-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol 610.3 5316322 BXGC0018969 Shanzhiside methyl ester C17H26O11 KKSYAZCUYVRKML-IRDZEPHTSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1 methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 406.15 13892722 CHEMBL1081414 BXGC0018970 Neolupenol C30H50O LSACXWBGTOJFEP-DXGONMJDSA-N CC([C@H]1CC[C@]2([C@@H]1C1=CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 (1R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 426.39 156497 BXGC0018971 Wilfoside E C62H94O23 QZMHUGKKOAAXEQ-WOVJBFNJSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccc(cc3)O)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[ InChI=1S/C62H94O23/c1-30-52(66)41(71-9)25-48(75-30)83-54-33(4)78-50(27-43(54)73-11)85-56-34(5)79-51(28-44(56)74-12)84-55-32(3)77-49(26-42(55)72-10)82-53-31(2)76-47(24-40(53)65)80-39-18-19-58(7)37(23-39)17-20-61(69)45(58)29-46(81-57(67)36-13-15-38(64)16-14 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2- 1206.62 102165352 BXGC0018972 n.a C22H26O5 GYFARDLIBDGFNP-HAZIXKIPSA-N CC(=O)O[C@@H](/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/C)CC=C(C)C InChI=1S/C22H26O5/c1-14(2)9-10-18(26-17(5)23)15(3)11-12-25-20-13-21(24)27-19-8-6-7-16(4)22(19)20/h6-9,11,13,18H,10,12H2,1-5H3/b15-11+/t18-/m1/s1 370.18 BXGC0018973 n.a C27H38O9 CJTOTGKHOAAHOA-ZRYWKQOPSA-N CO[C@@]1(C)c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]1([C@]2(C)[C@H](CCC1(C)C)OC(=O)C)O InChI=1S/C27H38O9/c1-14(28)34-20-9-11-24(4,5)27(31)23(36-16(3)30)22(35-15(2)29)21-18(25(20,27)6)13-19-17(10-12-33-19)26(21,7)32-8/h10,12,18,20-23,31H,9,11,13H2,1-8H3/t18-,20-,21-,22+,23-,25-,26-,27+/m0/s1 506.25 BXGC0018974 trans-(+)-4-carene C10H16 LGNSZMLHOYDATP-XHNCKOQMSA-N C[C@H]1C=C[C@H]2[C@@H](C1)C2(C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8-,9+/m0/s1 (1R,3R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-4-ene 136.13 71351627 BXGC0018975 griseoviridin C22H27N3O7S UXWOXTQWVMFRSE-JCSRQJCQSA-N O[C@@H]1/C=C/C=C/CN=C(O)/C/2=C/C[C@H](OC(=O)[C@H](N=C(c3nc(C[C@@H](C1)O)oc3)O)CS2)C InChI=1S/C22H27N3O7S/c1-13-6-7-18-21(29)23-8-4-2-3-5-14(26)9-15(27)10-19-24-16(11-31-19)20(28)25-17(12-33-18)22(30)32-13/h2-5,7,11,13-15,17,26-27H,6,8-10,12H2,1H3,(H,23,29)(H,25,28)/b4-2+,5-3+,18-7-/t13-,14-,15-,17-/m1/s1 477.16 11225326 BXGC0018976 Alvaradoin G C27H28O10 NVWRUTJMHZBGQX-ZSXTWDPGSA-N CC(=CC(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C)O[C@@H]([C@@H]1O)[C@@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C InChI=1S/C27H28O10/c1-11(2)8-18(31)36-26-23(33)25(37-27(24(26)34)35-13(4)28)19-14-6-5-7-16(29)20(14)22(32)21-15(19)9-12(3)10-17(21)30/h5-10,19,23-27,29-30,33-34H,1-4H3/t19-,23+,24-,25-,26-,27+/m1/s1 [(2R,3R,4R,5S,6R)-2-acetyloxy-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5-dihydroxyoxan-4-yl] 3-methylbut-2-enoate 512.17 44424598 CHEMBL229575 BXGC0018977 n.a C25H28O12 PPQXLPYIRAWACL-ZBKKKRSOSA-N OC[C@H]1O[C@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2cccc(c2OC)OC)OC)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H28O12/c1-31-13-7-5-6-11(22(13)33-3)14-8-12(27)18-15(9-16(32-2)23(34-4)24(18)35-14)36-25-21(30)20(29)19(28)17(10-26)37-25/h5-9,17,19-21,25-26,28-30H,10H2,1-4H3/t17-,19+,20-,21-,25+/m1/s1 520.16 BXGC0018978 Pierisformoside C C26H38O7 KQXAOIYTWNOVPZ-MQYCAUTASA-N OC[C@H]1O[C@@H](O[C@H]2CC3=C(C2(C)C)C=C[C@]24[C@H](C3=C)CC[C@H](C2)[C@](C4)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H38O7/c1-13-15-9-19(33-23-22(30)21(29)20(28)18(11-27)32-23)24(2,3)17(15)7-8-26-10-14(5-6-16(13)26)25(4,31)12-26/h7-8,14,16,18-23,27-31H,1,5-6,9-12H2,2-4H3/t14-,16+,18-,19+,20-,21+,22-,23+,25-,26+/m1/s1 462.26 102013420 BXGC0018979 n.a C45H74O18 ROHLIYKWVMBBFX-QZTRNLTISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1 902.49 BXGC0018980 rhodiocyanoside D C11H17NO6 UMDGSPMIRLGQIM-ZCIPGPJXSA-N OC[C@H]1O[C@@H](OC/C(=C/C)/C#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H17NO6/c1-2-6(3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2+/t7-,8-,9+,10-,11-/m1/s1 (E)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-2-enenitrile 259.11 6442230 BXGC0018981 n.a C51H82O22 WBVBTCFOEXVGFT-HGTUHJEKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@@H]4C[C@@H]4[C@@H]3[C@@H](C)[C@]3(O4)CC[C@](O3)(C)CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1 InChI=1S/C51H82O22/c1-20-31-28(72-51(20)14-13-48(4,73-51)19-64-44-39(61)36(58)34(56)29(17-52)68-44)16-27-25-8-7-23-15-24(9-11-49(23,5)26(25)10-12-50(27,31)6)67-46-41(63)38(60)42(30(18-53)69-46)70-47-43(37(59)33(55)22(3)66-47)71-45-40(62)35(57)32(54)21(2)6 1046.53 BXGC0018982 Pinocembrin 7-rhamnosylglucoside C27H32O13 UVPBNPUZWAOBQX-AFUJZTQMSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one 564.18 442454 BXGC0018983 mansonone H C15H14O4 VMUMUNGCHYCMDR-UHFFFAOYSA-N O=C1C(=C2OCC(c3c2c(C1=O)c(C)cc3O)C)C InChI=1S/C15H14O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h4,7,16H,5H2,1-3H3 258.09 615515 CHEMBL3892391 BXGC0018984 apiin C26H28O14 NTDLXWMIWOECHG-LKXHPMIISA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC1OC[C@]([C@H]1O)(O)CO InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25?,26-/m1/s1 7-[(2S,3R,4S,5S,6R)-3-[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 564.15 25244999 BXGC0018985 n.a C58H92O28 XCIXBVYBOFUFBT-FFCBTFQCSA-N OC[C@@]1(C)[C@H](O[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H](O)C[C@]2([C@H]1CC[C@]1([C@H]2CC=C2[C@]1(C)C[C@@H](O)[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1OC(=O)C)O)O[C@H]1OC[C@@H]([C@H]([C@H]1O InChI=1S/C58H92O28/c1-23-39(81-46-38(71)40(29(64)19-76-46)82-50-43(72)57(75,21-60)22-78-50)37(70)42(80-24(2)61)49(79-23)83-41-33(66)28(63)18-77-48(41)86-51(74)58-14-13-52(3,4)15-26(58)25-9-10-31-53(5)16-27(62)44(84-47-36(69)34(67)35(68)45(73)85-47)54(6,20 1236.58 BXGC0018986 Saikosaponin B2 C42H68O13 WRYJYFCCMSVEPQ-DPSCCEPBSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@@H](C[C@]23C)O)CO)C)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25?,26-,27-,28 (2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bR,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4 780.47 45358150 BXGC0018987 n.a C33H33NO13 JRLWNUGRLOAQEN-VEQWUFJXSA-N CO[C@@H]1[C@H](O)[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3=O)c(N)c(=O)c5ccc4C)O[C@H]([C@H]1O)C InChI=1S/C33H33NO13/c1-10-8-9-14-18-16(10)31(41)46-28-17-13(24(37)20(19(18)28)21(34)25(14)38)6-5-7-15(17)45-33-30(26(39)22(35)11(2)44-33)47-32-27(40)29(42-4)23(36)12(3)43-32/h5-9,11-12,22-23,26-27,29-30,32-33,35-36,39-40H,34H2,1-4H3/t11-,12+,22-,23-,26+,2 651.2 BXGC0018988 Haemanthidine C17H19NO5 ZSTPNQLNQBRLQF-IKTHPEOZSA-N CO[C@@H]1C=CC23[C@@H](C1)N(C[C@@H]2O)[C@@H](c1c3cc2OCOc2c1)O InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14-,15+,16-,17?/m1/s1 317.13 10448507 BXGC0018989 bornyl p-coumarate C19H24O3 QDCGSCBAIQIGDY-NPEXALCXSA-N O=C(O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)/C=C/c1ccc(cc1)O InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/b9-6+/t14-,16+,19+/m0/s1 [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 300.17 6442489 BXGC0018990 n.a C22H28O7 FWUCJPCZVONVMT-SFHVURJKSA-N CO[C@H](c1ccc(c(c1OC)C(=O)O)Oc1c(O)cc(cc1CO)C)CC(C)C InChI=1S/C22H28O7/c1-12(2)8-18(27-4)15-6-7-17(19(22(25)26)21(15)28-5)29-20-14(11-23)9-13(3)10-16(20)24/h6-7,9-10,12,18,23-24H,8,11H2,1-5H3,(H,25,26)/t18-/m0/s1 6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid 404.18 38351229 BXGC0018991 Narciprimine C14H9NO5 PEOASDPEDCJOME-UHFFFAOYSA-N Oc1nc2c(O)cccc2c2c1c(O)c1OCOc1c2 InChI=1S/C14H9NO5/c16-8-3-1-2-6-7-4-9-13(20-5-19-9)12(17)10(7)14(18)15-11(6)8/h1-4,16-17H,5H2,(H,15,18) 4,7-dihydroxy-5H-[1,3]dioxolo[4,5-j]phenanthridin-6-one 271.05 5387508 CHEMBL1980408 BXGC0018992 3-Alpha-Acetoxy-8,24-Diene-Tirucallic Acid C32H50O4 FIWGZIBLJWZUEA-JKGVXMGFSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)OC(=O)C)C)C(=O)O)C InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22-,23-,26-,27+,30+,31-,32+/m0/s1 (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid 498.37 90644333 50019157 CHEMBL3289097 BXGC0018993 n.a C29H36O2 CTHDLZOITPXSJS-KLXXULICSA-N C[C@H](C(=C)C[C@@H]1O[C@H]1c1ccc(cc1)C)C[C@H](C(=C)C[C@@H]1O[C@H]1c1ccc(cc1)C)C InChI=1S/C29H36O2/c1-18-7-11-24(12-8-18)28-26(30-28)16-22(5)20(3)15-21(4)23(6)17-27-29(31-27)25-13-9-19(2)10-14-25/h7-14,20-21,26-29H,5-6,15-17H2,1-4H3/t20-,21+,26-,27-,28-,29-/m0/s1 416.27 BXGC0018994 Hispidone C30H48O4 YIBXWXOYFGZLRU-VRUJEOEASA-N O[C@@H]1C[C@H](COC([C@H]1O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H48O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-23,25,31,33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,25+,28-,29+,30-/m1/s1 (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 472.36 21603613 BXGC0018995 Pinnatin C18H12O4 QNWOJWLIFBMWKQ-UHFFFAOYSA-N COc1c2c(=O)cc(oc2cc2c1cco2)c1ccccc1 InChI=1S/C18H12O4/c1-20-18-12-7-8-21-15(12)10-16-17(18)13(19)9-14(22-16)11-5-3-2-4-6-11/h2-10H,1H3 4-methoxy-7-phenylfuro[3,2-g]chromen-5-one 292.07 5320607 CHEMBL395770 BXGC0018996 [R,(?)]-2,3-Dimethyl-1-pentene C7H14 LIMAEKMEXJTSNI-SSDOTTSWSA-N CC[C@H](C(=C)C)C InChI=1S/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3/t7-/m1/s1 (3R)-2,3-dimethylpent-1-ene 98.11 12927329 BXGC0018997 n.a C19H19NO4 FYUJUDUQDIRMAJ-ROUUACIJSA-N CO[C@H]1c2cc(OC)ccc2c2c3[C@@H]1NCCc3cc1c2OCO1 InChI=1S/C19H19NO4/c1-21-11-3-4-12-13(8-11)18(22-2)17-15-10(5-6-20-17)7-14-19(16(12)15)24-9-23-14/h3-4,7-8,17-18,20H,5-6,9H2,1-2H3/t17-,18-/m0/s1 325.13 BXGC0018998 Salvianolic acid D C11H10O6 KUONJHGPPAGOFL-RQOWECAXSA-N OC(=O)/C=C\c1ccc(c(c1CC(=O)O)O)O InChI=1S/C11H10O6/c12-8-3-1-6(2-4-9(13)14)7(11(8)17)5-10(15)16/h1-4,12,17H,5H2,(H,13,14)(H,15,16)/b4-2- (Z)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoic acid 238.05 49770696 BXGC0018999 7Beta-Hydroxycucurbitacin B C32H46O9 JWTLSWGHJPRCIB-JLEYTYLISA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2[C@@H](O)C=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C InChI=1S/C32H46O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-12,18-21,24-25,34-36,40H,13-15H2,1-9H3/b11-10+/t18-,19+,20+,21-,24+,25+,29+,30-,31-,32+/m1/s1 [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate 574.31 44139608 CHEMBL540461 BXGC0019000 Corynoxeine C22H26N2O4 MUVGVMUWMAGNSY-KAXDATADSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1C=C)CC[C@@]12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1 methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 382.19 44568160 CHEMBL481358 BXGC0019001 butein C15H12O5 AYMYWHCQALZEGT-KTAJNNJTSA-N Oc1ccc(c(c1)O)C(=O)/C=C\c1ccc(c(c1)O)O InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1- (Z)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one 272.07 5315562 BXGC0019002 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-5H-chromen-5-yl C15H11O6 GFZJRQMBETXFQO-UHFFFAOYSA-N OC1=C[C](C2=CC(=C(OC2=C1)c1ccc(c(c1)O)O)O)O InChI=1S/C15H11O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6,16-20H 287.06 131834316 BXGC0019003 Levomefolic Acid C20H25N7O6 ZNOVTXRBGFNYRX-STQMWFEESA-N OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(O)nc(=N)[nH]2 InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1 (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid 459.19 135398561 C2F 50391007 CHEMBL1231574 BXGC0019004 21-Methyldammara-18(28),22(29)-diene C31H52 NGCREPNVQWYIIF-SYBIKFEVSA-N CC(=C)C(CCC(=C)[C@H]1CCC2(C1CCC1[C@@]2(C)CCC2[C@]1(C)CCCC2(C)C)C)C InChI=1S/C31H52/c1-21(2)22(3)11-12-23(4)24-15-19-30(8)25(24)13-14-27-29(7)18-10-17-28(5,6)26(29)16-20-31(27,30)9/h22,24-27H,1,4,10-20H2,2-3,5-9H3/t22?,24-,25?,26?,27?,29+,30?,31-/m1/s1 (8R,10S,17S)-17-(5,6-dimethylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene 424.41 5319570 BXGC0019005 Fujikinetin methyl ether C18H14O6 ABOSSEFROBUJKH-UHFFFAOYSA-N COc1cc2c(cc1OC)occ(c2=O)c1ccc2c(c1)OCO2 InChI=1S/C18H14O6/c1-20-15-6-11-14(7-16(15)21-2)22-8-12(18(11)19)10-3-4-13-17(5-10)24-9-23-13/h3-8H,9H2,1-2H3 326.08 15984086 CHEMBL1224369 BXGC0019006 5'-prenylxanthohumol C26H30O5 HOTYOZVURUOVTK-XNTDXEJSSA-M COc1c(C(=O)/C=C/c2ccc(cc2)[O-])c(O)c(c(c1CC=C(C)C)O)CC=C(C)C InChI=1S/C26H30O5/c1-16(2)6-13-20-24(29)21(14-7-17(3)4)26(31-5)23(25(20)30)22(28)15-10-18-8-11-19(27)12-9-18/h6-12,15,27,29-30H,13-14H2,1-5H3/p-1/b15-10+ 3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenolate 421.2 25244416 BXGC0019007 Thalrugosinone C39H42N2O8 BIILLLVYACXZTR-KYJUHHDHSA-N COc1cc2CCN([C@@H]3c2c(c1OC)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C=O InChI=1S/C39H42N2O8/c1-40-15-14-27-28-21-34(45-4)37(46-5)36(27)49-39-35-25(20-33(44-3)38(39)47-6)13-16-41(22-42)30(35)18-24-9-12-31(43-2)32(19-24)48-26-10-7-23(8-11-26)17-29(28)40/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 666.29 156018 BXGC0019008 Apocynol B C13H20O4 UGAGXSNJVTWRDT-FDGVXQHPSA-N OCC1=CC(=O)CC([C@@]1(O)/C=C/[C@H](O)C)(C)C InChI=1S/C13H20O4/c1-9(15)4-5-13(17)10(8-14)6-11(16)7-12(13,2)3/h4-6,9,14-15,17H,7-8H2,1-3H3/b5-4+/t9-,13-/m1/s1 (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one 240.14 10977562 BXGC0019009 n.a C15H18O2 HDTWJKXKJRROSS-NNTXTVRGSA-N C/C=C/C[C@@H](c1cc2occ(c2cc1C)C)O InChI=1S/C15H18O2/c1-4-5-6-14(16)12-8-15-13(7-10(12)2)11(3)9-17-15/h4-5,7-9,14,16H,6H2,1-3H3/b5-4+/t14-/m0/s1 230.13 BXGC0019010 polyphyllin VII C51H84O22 GJHYVTIBXQFLKG-LFCIMBHQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C51H84O22/c1-21(20-65-45-40(61)38(59)35(56)30(17-52)68-45)9-14-51(64-6)22(2)33-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)67-48-42(63)44(72-46-41(62)37(58)34(55)23(3)66-46)43(32(19-54)70-48)71-47-39(60)36(57)31(18-53)69-4 1048.55 102004425 BXGC0019011 Vaticanol A C42H32O9 MBGBQHRAJPLAPN-WTEBWGKASA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@@H]2c3c4[C@H]1[C@H](c1ccc(cc1)O)[C@H](c4c(cc3O[C@H]2c1ccc(cc1)O)O)c1cc(O)cc(c1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/m1/s1 680.2 44566412 50362647 CHEMBL508745 BXGC0019012 methyloleoside C17H24O11 XSCVKBFEPYGZSL-JYVCFIOWSA-N C/C=C\1/[C@@H](OC=C([C@H]1CC(=O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3+/t8-,10+,12+,13-,14+,16-,17-/m0/s1 2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid 404.13 10692563 CHEMBL4159745 BXGC0019013 Jioglutoside A C15H22O9 QMBUXWAVZQWFED-KKFMILEYSA-N OCC12OC2[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C15H22O9/c1-5-8(17)10(19)11(20)14(22-5)23-13-7-6(2-3-21-13)9(18)12-15(7,4-16)24-12/h2-3,5-14,16-20H,4H2,1H3/t5-,6+,7+,8-,9-,10+,11+,12?,13-,14-,15?/m0/s1 (2S,3R,4R,5R,6S)-2-[[(1bS,2S,5aR,6S)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-methyloxane-3,4,5-triol 346.13 11968647 CHEMBL3809140 BXGC0019014 Lespeflorin C2 C21H24O5 OQPMMZXQSPMSJV-FQEVSTJZSA-N COc1ccc(cc1)C[C@@H](C(=O)c1cc(CC=C(C)C)c(cc1O)O)O InChI=1S/C21H24O5/c1-13(2)4-7-15-11-17(19(23)12-18(15)22)21(25)20(24)10-14-5-8-16(26-3)9-6-14/h4-6,8-9,11-12,20,22-24H,7,10H2,1-3H3/t20-/m0/s1 (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-methoxyphenyl)propan-1-one 356.16 25243250 CHEMBL560560 BXGC0019015 n.a C14H18O FBMVYEDYYUAYIR-BFHYXJOUSA-N C=C[C@H]1CCC(=C)[C@@H]2[C@@H]1CC(=CC2)C=O InChI=1S/C14H18O/c1-3-12-6-4-10(2)13-7-5-11(9-15)8-14(12)13/h3,5,9,12-14H,1-2,4,6-8H2/t12-,13+,14+/m0/s1 202.14 BXGC0019016 n.a C11H11NO3S UFDKRVGOFNARBJ-UHFFFAOYSA-N O=CC1=CC(=O)C2=C(C1(C)C)SCC(=N2)O InChI=1S/C11H11NO3S/c1-11(2)6(4-13)3-7(14)9-10(11)16-5-8(15)12-9/h3-4H,5H2,1-2H3,(H,12,15) 237.05 BXGC0019017 ARDISIANOSIDE G C52H86O22 LZUMOKWHTUFQPN-NLJCTUQTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@ InChI=1S/C52H86O22/c1-22-31(56)35(60)38(63)42(68-22)74-41-37(62)33(58)24(19-54)70-45(41)71-25-20-66-44(40(34(25)59)73-43-39(64)36(61)32(57)23(18-53)69-43)72-30-10-11-48(5)26(46(30,2)3)8-12-49(6)27(48)9-13-52-28-16-47(4,65)14-15-51(28,21-67-52)29(55)17-50( 1062.56 16109776 CHEMBL441703 BXGC0019018 Stephanine C19H19NO3 UEAPAHNNFSZHMW-UHFFFAOYSA-N COc1cccc2c1CC1N(C)CCc3c1c2c1OCOc1c3 InChI=1S/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3 309.14 10335495 BXGC0019019 Gymnoside IX C51H64O24 VGDRWWNKEHJEQB-CDMCBZOZSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)OC(=O)/C=C/c2ccccc2)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)41(60)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)40(59)38(57)33(21-52)71-47)75-49-45(64)42(61)46(35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate 1060.38 11651021 BXGC0019020 3-O-Beta-D-Glucopyranosyl(1->6)-Beta-D-Glucopyranosyl,28-O-[Alpha-L-Rhamnosyl(1->2)-Beta-D-Glucopyranosyl-16-Deoxybarringtogenol C C54H90O23 UTGSKQBHNKCVSB-HZCGOBDZSA-N OC[C@H]1O[C@@H](OC[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC([C@H]([C@@H]2O)O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C InChI=1S/C54H90O23/c1-22-31(57)35(61)40(66)46(72-22)77-42-38(64)33(59)26(19-56)74-48(42)71-21-54-16-15-52(7)23(24(54)17-49(2,3)43(68)44(54)69)9-10-29-51(6)13-12-30(50(4,5)28(51)11-14-53(29,52)8)76-47-41(67)37(63)34(60)27(75-47)20-70-45-39(65)36(62)32(58)2 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1 1106.59 71574318 CHEMBL2311557 BXGC0019021 erythro-Guaiacylglycerol C10H14O5 LSKFUSLVUZISST-SCZZXKLOSA-N OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)O InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m1/s1 (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol 214.08 12310250 CHEMBL3608841 BXGC0019022 Metasequirin D C19H22O6 DCEHETRPHUXAHR-ORCRKBFJSA-N OC[C@H]([C@H](c1ccc(c(c1)OC)O)/C=C/c1ccc(c(c1)OC)O)O InChI=1S/C19H22O6/c1-24-18-9-12(4-7-15(18)21)3-6-14(17(23)11-20)13-5-8-16(22)19(10-13)25-2/h3-10,14,17,20-23H,11H2,1-2H3/b6-3+/t14-,17+/m0/s1 (E,2S,3S)-3,5-bis(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,2-diol 346.14 51040471 CHEMBL1689209 BXGC0019023 Excisanin B C22H32O6 VAAUVQKKXHANPM-DQHXIWAQSA-N CC(=O)O[C@H]1C[C@@H]2[C@]3([C@@H]([C@@H]1C(=C)C3=O)O)[C@H](O)C[C@H]1[C@@]2(C)[C@@H](O)CCC1(C)C InChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)13(20(3,4)7-6-15(21)24)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14-,15-,16+,17+,19+,21+,22-/m0/s1 392.22 13193213 CHEMBL470766 BXGC0019024 6'-Chloro-O-demethylcryptophycin 4 C34H41ClN2O7 XUZKJXAKKMKMBV-VPXKJLAISA-N CC(C[C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](Cc2ccc(c(c2)Cl)O)N=C(/C=C/C[C@H](OC1=O)[C@@H](/C=C/c1ccccc1)C)O)C InChI=1S/C34H41ClN2O7/c1-21(2)17-30-34(42)43-29(22(3)13-14-24-9-6-5-7-10-24)11-8-12-31(39)37-27(19-25-15-16-28(38)26(35)18-25)32(40)36-20-23(4)33(41)44-30/h5-10,12-16,18,21-23,27,29-30,38H,11,17,19-20H2,1-4H3,(H,36,40)(H,37,39)/b12-8+,14-13+/t22-,23-,27-, (3S,6R,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 624.26 10699160 BXGC0019025 chelidimerine C43H32N2O9 NIQFOSSBJJDEES-FSRLHOSWSA-N O=C(CC1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2)C[C@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C43H32N2O9/c1-44-30(38-24(7-9-32-42(38)53-19-47-32)26-5-3-21-11-34-36(51-17-49-34)15-28(21)40(26)44)13-23(46)14-31-39-25(8-10-33-43(39)54-20-48-33)27-6-4-22-12-35-37(52-18-50-35)16-29(22)41(27)45(31)2/h3-12,15-16,30-31H,13-14,17-20H2,1-2H3/t30-,3 720.21 190990 BXGC0019026 Pteryxin C21H22O7 LYUZYPKZQDYMEE-NXIDYTHLSA-N C/C=C(\C(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C)(C)C)/C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1 [(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate 386.14 1549023 BXGC0019027 n.a C29H46O2 MDEVBHGFFDDBHC-UUPYWWIGSA-N O[C@H]1CC[C@]2(C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H]([C@@H]2C[C@H]2C)C)C)C)C1)C InChI=1S/C29H46O2/c1-17(22-14-19(22)3)6-7-18(2)23-8-9-24-27-25(11-13-29(23,24)5)28(4)12-10-21(30)15-20(28)16-26(27)31/h16-19,21-25,27,30H,6-15H2,1-5H3/t17-,18+,19+,21-,22-,23+,24-,25-,27-,28-,29+/m0/s1 426.35 BXGC0019028 3alpha-(6-Deoxy-alpha-L-mannopyranosyloxymethyl)-4beta-(3-methoxy-4-hydroxyphenyl)-5,7-dimethoxy-6-hydroxytetralin-2beta-methanol C27H36O11 NAPVUVFFKYNLSM-CLQINZGASA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)OC)O InChI=1S/C27H36O11/c1-12-22(30)24(32)25(33)27(38-12)37-11-16-15(10-28)7-14-9-19(35-3)23(31)26(36-4)21(14)20(16)13-5-6-17(29)18(8-13)34-2/h5-6,8-9,12,15-16,20,22,24-25,27-33H,7,10-11H2,1-4H3/t12-,15-,16-,20+,22-,24+,25+,27+/m0/s1 (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol 536.23 101245340 BXGC0019029 heterophyllin B C40H58N8O8 KYAVLJJQNUHRMR-PPLFBOPFSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N=C(CN=C(CN=C([C@@H](N=C1O)Cc1ccccc1)O)O)O)CC(C)C)C InChI=1S/C40H58N8O8/c1-5-25(4)34-37(53)44-27(21-26-12-7-6-8-13-26)35(51)42-22-32(49)41-23-33(50)43-28(20-24(2)3)38(54)47-18-10-15-30(47)40(56)48-19-11-16-31(48)39(55)46-17-9-14-29(46)36(52)45-34/h6-8,12-13,24-25,27-31,34H,5,9-11,14-23H2,1-4H3,(H,41,49)(H, 778.44 102022989 BXGC0019030 n.a C19H30O8 OSUSRWMGHUUXBY-BSKIGPBUSA-N OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C(=C=CC(=O)C)[C@](C2)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6-,11+,12-,14-,15+,16-,17-,19-/m1/s1 386.19 BXGC0019031 Isospathulenol C15H24O FPRYGNYXOFHMLF-BHPKHCPMSA-N CC1=C2CC[C@]([C@H]2[C@H]2[C@@H](CC1)C2(C)C)(C)O InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3/t11-,12-,13-,15+/m1/s1 (1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol 220.18 102303030 BXGC0019032 n.a C24H26O10 IOVBNDMOPKKFCH-SVBUQHLSSA-N OC[C@H]1O[C@@H](Oc2cc(OC)ccc2C2=CC(=O)O[C@H]2Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O10/c1-31-14-6-7-15(16-10-20(27)32-17(16)8-12-2-4-13(26)5-3-12)18(9-14)33-24-23(30)22(29)21(28)19(11-25)34-24/h2-7,9-10,17,19,21-26,28-30H,8,11H2,1H3/t17-,19+,21+,22-,23+,24+/m0/s1 (2S)-2-[(4-hydroxyphenyl)methyl]-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-furan-5-one 474.15 118737372 CHEMBL3426721 BXGC0019033 n.a C22H32O3 IIJNFKFCEBNSCL-UGESXGAOSA-N CCOC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(C)C)C InChI=1S/C22H32O3/c1-6-25-20(24)22(5)11-7-10-21(4)17-9-8-15(14(2)3)12-16(17)18(23)13-19(21)22/h8-9,12,14,18-19,23H,6-7,10-11,13H2,1-5H3/t18-,19-,21-,22-/m1/s1 344.24 BXGC0019034 Chelidonine hydrochloride C20H19NO5.ClH LVURMIFHBFKWNP-CIVDVNSDSA-N CN1Cc2c([C@H]3[C@@H]1c1cc4OCOc4cc1C[C@H]3O)ccc1c2OCO1.Cl InChI=1S/C20H19NO5.ClH/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21;/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3;1H/t14-,18-,19+;/m1./s1 353.13 5458946 CHEMBL1966935 BXGC0019035 schizandrin C24H32O7 YEFOAORQXAOVJQ-UHFFFAOYSA-N COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)CC(C(C2)(C)O)C InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 432.21 23915 BXGC0019036 3-hydroxynornuciferine C18H19NO3 AOGVVFDNSYRXJL-CYBMUJFWSA-N COc1c2c3ccccc3C[C@@H]3c2c(c(c1OC)O)CCN3 InChI=1S/C18H19NO3/c1-21-17-15-11-6-4-3-5-10(11)9-13-14(15)12(7-8-19-13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/t13-/m1/s1 (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-ol 297.14 158223 CHEMBL461698 BXGC0019037 (Z)-5-Undecene C11H22 NGCRXXLKJAAUQQ-LUAWRHEFSA-N CCCCC/C=C\CCCC InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h9,11H,3-8,10H2,1-2H3/b11-9- (Z)-undec-5-ene 154.17 5364488 BXGC0019038 Fukanefuromarin A C24H28O5 NWTCYOAKBSTWBB-RHUXRCPJSA-N C/C(=C\C(=O)C=C(C)C)/CCC[C@@]1(C)Oc2c([C@@H]1C)c(=O)oc1c2ccc(c1)O InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24+/m0/s1 (2R,3S)-2-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one 396.19 5324512 CHEMBL510366 BXGC0019039 Fern-9(11)-ene C30H50 ZHDRLFGZQZCZKX-XFNCJXBLSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@H]1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24-,25-,27-,28-,29-,30+/m1/s1 410.39 12085176 BXGC0019040 20S,24S-Epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one C30H50O4 ZHWDSUNHEWADAB-YUOZJKDKSA-N O=C1CC[C@]2([C@H](C(O1)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30+/m1/s1 474.37 53318969 50335581 CHEMBL1651034 BXGC0019041 4'-O-Methyl-8-Prenylnaringenin C21H22O5 CTFJUDTWKJHYNX-IBGZPJMESA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(26-21(15)20)13-5-7-14(25-3)8-6-13/h4-8,10,19,22-23H,9,11H2,1-3H3/t19-/m0/s1 (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 354.15 45272659 50339154 CHEMBL556429 BXGC0019042 n.a C17H24O3 JDVSJWBIOCGFMX-GEJCVMBQSA-N CC(=O)OC/C/1=C\CCC(=C)[C@H]2[C@@H](CC1=O)C(C2)(C)C InChI=1S/C17H24O3/c1-11-6-5-7-13(10-20-12(2)18)16(19)8-15-14(11)9-17(15,3)4/h7,14-15H,1,5-6,8-10H2,2-4H3/b13-7+/t14-,15+/m0/s1 276.17 BXGC0019043 n.a C20H24O7 AZPGNZCBBZPPFG-WGLWSTOQSA-N OC/C=C/c1cc(cc(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H24O7/c1-25-15-8-13(4-3-7-21)9-16(11-15)27-19(12-22)20(24)14-5-6-17(23)18(10-14)26-2/h3-6,8-11,19-24H,7,12H2,1-2H3/b4-3+/t19-,20+/m1/s1 376.15 BXGC0019044 Ethyl-n-buthy-uralsaponin A esters C48H74O16 DTWCSMODIRYEAA-YWQJNNKFSA-N CCCCOC(=O)[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C(=O)C=C3C2(C)CC[C@@]2(C3C[C@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)OCC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H74O16/c1-10-12-21-60-39(56)35-31(52)32(53)36(64-40-33(54)29(50)30(51)34(62-40)38(55)59-11-2)41(63-35)61-28-14-15-46(7)27(43(28,3)4)13-16-48(9)37(46)26(49)22-24-25-23-45(6,42(57)58)18-17-44(25,5)19-20-47(24,48)8/h22,25,27-37,40-41,50-54H,10-21 (2S,4aS,6bR,12aS)-10-[(2R,3R,4S,5S,6S)-6-butoxycarbonyl-3-[(2R,3R,4S,5S,6S)-6-ethoxycarbonyl-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic a 906.5 11968460 BXGC0019045 METHYL PALMITATE C17H34O2 FLIACVVOZYBSBS-GZXVCZRGSA-N CCCCCCCCCCCCCCC[14C](=O)OC InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3/i17+2 methyl hexadecanoate 270.26 10378565 BXGC0019046 Jolkinolide E C20H28O2 ZXEVPUOHSXARBR-JJWZBERDSA-N O=C1OC2C(=C1C)C=C1[C@H](C2)[C@@]2(C)CCCC([C@@H]2CC1)(C)C InChI=1S/C20H28O2/c1-12-14-10-13-6-7-17-19(2,3)8-5-9-20(17,4)15(13)11-16(14)22-18(12)21/h10,15-17H,5-9,11H2,1-4H3/t15-,16?,17-,20+/m0/s1 (4aS,11aS,11bS)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one 300.21 10968604 BXGC0019047 n.a C18H28O10 WHRWRZSKZMYJOX-SKIQXMCSSA-N OC[C@H]1O[C@@H](O[C@H]([C@@H](C/C=C/C=C(\C(=O)O)/C)C)CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H28O10/c1-9(5-3-4-6-10(2)17(25)26)11(7-13(20)21)27-18-16(24)15(23)14(22)12(8-19)28-18/h3-4,6,9,11-12,14-16,18-19,22-24H,5,7-8H2,1-2H3,(H,20,21)(H,25,26)/b4-3+,10-6-/t9-,11+,12-,14-,15+,16-,18-/m1/s1 404.17 BXGC0019048 n.a C36H36O10 GTQNSKXLLLXNEE-ZEGBPACMSA-N COc1ccc2c(c1)O[C@@H]([C@@H]1[C@H]2O[C@@H]2[C@H](Oc3c([C@H]2O1)ccc(c3)OC)c1ccc(c(c1)OC)OC)c1ccc(c(c1)OC)OC InChI=1S/C36H36O10/c1-37-21-9-11-23-27(17-21)43-31(19-7-13-25(39-3)29(15-19)41-5)35-33(23)45-36-32(20-8-14-26(40-4)30(16-20)42-6)44-28-18-22(38-2)10-12-24(28)34(36)46-35/h7-18,31-36H,1-6H3/t31-,32-,33-,34+,35-,36-/m1/s1 628.23 BXGC0019049 n.a C29H40N8O5 LRLXAXGCQUOKIO-LCIBQWBJSA-N COc1cc(/C=C/C(=NCCCCNC(=N)N)O)cc2c1O[C@@H]([C@@H]2C(=NCCCCNC(=N)N)O)c1ccc(cc1)O InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25-/m1/s1 580.31 BXGC0019050 JBQIJRIILPMQRP-GBZDAYACSA-N C20H34O2 JBQIJRIILPMQRP-GBZDAYACSA-N C/C=C(/[C@@H]1C[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)[C@H](O)CCC1(C)C)\C InChI=1S/C20H34O2/c1-7-13(2)14-12-16-19(5,22-14)11-8-15-18(3,4)10-9-17(21)20(15,16)6/h7,14-17,21H,8-12H2,1-6H3/b13-7+/t14-,15-,16-,17+,19+,20-/m0/s1 (2S,3aR,5aS,9R,9aS,9bR)-2-[(E)-but-2-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-9-ol 306.26 101321339 BXGC0019051 Scutehenanine D C33H35NO8 NFCXCBLWABDYMW-FWQSJGQVSA-N O=C(c1ccccc1)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)[C@@H]1OC2=C(C1)COC2=O)C InChI=1S/C33H35NO8/c1-19-10-8-14-23-31(19,2)26(41-29(36)21-13-9-15-34-17-21)27(42-28(35)20-11-6-5-7-12-20)33(4,38)32(23,3)24-16-22-18-39-30(37)25(22)40-24/h5-7,9-13,15,17,23-24,26-27,38H,8,14,16,18H2,1-4H3/t23-,24+,26-,27-,31-,32-,33-/m0/s1 [(1R,2S,3R,4S,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate 573.24 44556950 CHEMBL1077451 BXGC0019052 n.a C29H23NO6 UPUBAPAANAAZBG-RPZUPEABSA-N COc1cc(/C=C/[C@@H]2c3c4OCOc4ccc3c3c(N2C)c2cc4OCOc4cc2cc3)ccc1O InChI=1S/C29H23NO6/c1-30-21(8-3-16-4-9-22(31)24(11-16)32-2)27-18(7-10-23-29(27)36-15-33-23)19-6-5-17-12-25-26(35-14-34-25)13-20(17)28(19)30/h3-13,21,31H,14-15H2,1-2H3/b8-3+/t21-/m1/s1 481.15 BXGC0019053 annonacinone C35H62O7 WVAPCAKZINGVII-FYEQENAWSA-N CCCCCCCCCCCC[C@H]([C@H]1CCC(O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34?/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one 594.45 180161 BXGC0019054 Artemisitene C15H20O5 IGEBZMMCKFUABB-KPHNHPKPSA-N O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H](C1=C)CC[C@H]4C)OO3 InChI=1S/C15H20O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1 280.13 11000442 CHEMBL526138 BXGC0019055 1,6,6-Trimethyl-2beta-bromo-4beta-isopropyl-3aalpha,7aalpha-epoxyhydrindane-1alpha-ol C15H25BrO2 HKFUCLWAUPZOKZ-OBRUSBNWSA-N CC([C@H]1CC(C)(C)C[C@@]23[C@]1(C[C@@H]([C@@]3(C)O)Br)O2)C InChI=1S/C15H25BrO2/c1-9(2)10-6-12(3,4)8-15-13(5,17)11(16)7-14(10,15)18-15/h9-11,17H,6-8H2,1-5H3/t10-,11+,13-,14-,15-/m1/s1 316.1 21632593 BXGC0019056 n.a C23H30O6 OECUDTNQFAWZDD-IKDXMHNJSA-N COc1cc(=O)oc(c1C)[C@@]1(C)O[C@@H]1/C(=C/C(=C/[C@]1(C)O[C@@H]([C@@]2([C@H]1O2)C)C)/C)/C InChI=1S/C23H30O6/c1-12(11-21(5)20-22(6,29-20)15(4)27-21)9-13(2)18-23(7,28-18)19-14(3)16(25-8)10-17(24)26-19/h9-11,15,18,20H,1-8H3/b12-11+,13-9+/t15-,18-,20+,21+,22-,23+/m1/s1 402.2 BXGC0019057 Picrasidine E C18H16N2O5 FISAWESAYLLNSY-BQYQJAHWSA-N COC(=O)/C=C/C(=O)c1ncc(c2c1[nH]c1c2cccc1OC)OC InChI=1S/C18H16N2O5/c1-23-12-6-4-5-10-15-13(24-2)9-19-17(18(15)20-16(10)12)11(21)7-8-14(22)25-3/h4-9,20H,1-3H3/b8-7+ methyl (E)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-4-oxobut-2-enoate 340.11 5320551 CHEMBL3400676 BXGC0019058 Sesartemin C23H26O8 DHWUVPPRBIJJKS-VUEDXXQZSA-N COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1 6-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole 430.16 342737 CHEMBL1980572 BXGC0019059 Triptersinin F C32H37NO13 VTQQVEFTDPJJAG-OWFKIMCMSA-N CC(=O)OC[C@]12[C@H](CC[C@]([C@@]32OC([C@H]([C@H]([C@H]1OC(=O)c1cocc1)OC(=O)C)[C@H]3OC(=O)c1cccnc1)(C)C)(C)O)OC(=O)C InChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(44-27(37)20-8-7-12-33-14-20)23(29(4,5)46-32)24(43-19(3)36)26(31)45-28(38)21-10-13-40-15-21/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1 643.23 71524359 CHEMBL2335695 BXGC0019060 erythraline C18H19NO3 TVOFUERNMZTYRM-KSSFIOAISA-N CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc2OCOc2cc1CC3 InChI=1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3/t14-,18-/m0/s1 297.14 5317205 CHEMBL518262 BXGC0019061 n.a C20H36O2 BYHLDPSVWJCXEG-ZDVGBALWSA-N CCCCCC/C=C/C/C=C/CCCCCCCCC(=O)O InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8,10-11H,2-6,9,12-19H2,1H3,(H,21,22)/b8-7+,11-10+ 308.27 BXGC0019062 n.a C30H30O7 GKWNQOINHKVKOT-KRWDZBQOSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c(o2)c2c(O)cc(c3c2[C@H](C1)C(C)(C)O3)O)C InChI=1S/C30H30O7/c1-13(2)7-8-14-23(33)22-24(34)16-11-17-20-21(18(31)12-19(32)28(20)37-30(17,5)6)27(16)35-26(22)15-9-10-29(3,4)36-25(14)15/h7,9-10,12,17,31-33H,8,11H2,1-6H3/t17-/m0/s1 502.2 BXGC0019063 Linderagalactone E C15H20O5 ULOCCNMREXITLK-XEMZESFUSA-N O=C1OC2(C(=C1C)[C@H](O)C1[C@](C2)(C)[C@H](O)CC=C1C)O InChI=1S/C15H20O5/c1-7-4-5-9(16)14(3)6-15(19)11(12(17)10(7)14)8(2)13(18)20-15/h4,9-10,12,16-17,19H,5-6H2,1-3H3/t9-,10?,12-,14+,15?/m1/s1 (4R,8R,8aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one 280.13 102597496 BXGC0019064 n.a C27H35NO12 XSHUOYCOXXSSAD-ALAPLRNISA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@@H]1Cc2c(CN1C(=O)C)ccc(c2O)O)C(=O)OC)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H35NO12/c1-4-15-17(8-14-7-16-13(9-28(14)12(2)30)5-6-19(31)21(16)32)18(25(36)37-3)11-38-26(15)40-27-24(35)23(34)22(33)20(10-29)39-27/h4-6,11,14-15,17,20,22-24,26-27,29,31-35H,1,7-10H2,2-3H3/t14-,15+,17-,20-,22-,23+,24-,26-,27+/m0/s1 565.22 BXGC0019065 zederone C15H18O3 CVIVANCKIBYAOP-RUQGURTESA-N C/C/1=C\CCC2(C)O[C@@H]2C(=O)c2c(C1)occ2C InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+/t14-,15?/m1/s1 246.13 46173863 BXGC0019066 n.a C41H70O14 VWKZQYYMLCKKEW-OANLAPSJSA-N OC[C@@H]1O[C@H](O[C@H]2[C@@H](OC[C@H]([C@H]2O)O)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@]2(C)C[C@@H]([C@@H](O2)C(O)(C)C)O)C)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,25+,26 786.48 BXGC0019067 Ginsenoside Rg3 C42H72O13 RWXIFXNRCLMQCD-DRJVPZJKSA-N OC[C@@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@]2(C)CC[C@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28- (2S,3R,4S,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-[[(3R,5S,8S,9S,10R,12S,13S,14S,17R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydro 784.5 122173165 BXGC0019068 1beta-[(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyl)oxy]-26-(beta-D-glucopyranosyloxy)furosta-5,20(22),25(27)-trien-3beta-ol C44H68O17 YCXHBSHHBWHZKV-FUNUAUJQSA-N OC[C@H]1O[C@@H](OCC(=C)CCC2=C(C)[C@H]3[C@@H](O2)C[C@@H]2[C@]3(C)CC[C@H]3[C@H]2CC=C2[C@]3(C)[C@@H](C[C@@H](C2)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H68O17/c1-18(16-55-40-37(53)36(52)34(50)29(15-45)59-40)6-9-27-19(2)31-28(58-27)14-25-23-8-7-21-12-22(46)13-30(44(21,5)24(23)10-11-43(25,31)4)60-42-39(33(49)26(47)17-56-42)61-41-38(54)35(51)32(48)20(3)57-41/h7,20,22-26,28-42,45-54H,1,6,8-17H2,2 868.45 44567205 CHEMBL479080 BXGC0019069 Gelomuloside B C28H32O15 FLNGHKQBVLFAGJ-IIYXSDHHSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)15-7-13(30)19-16(40-15)8-17(38-2)25(22(19)34)42-28-26(23(35)21(33)18(9-29)41-28)43-27-24(36)20(32)14(31)10-39-27/h3-8,14,18,20-21,23-24,26-29,31-36H,9-10H2,1-2H3/t14-,18-,20+,21-,23+,24-,26-,27+,28+/m1/s1 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 608.17 102147924 BXGC0019070 n.a C22H29NO4 IQNWBWZINFOHGE-IATAILRESA-N C[C@@H]1Oc2c([C@@]1(C)CC[C@H]1OC(OC1(C)C)(C)C)c(O)c1c(n2)cccc1 InChI=1S/C22H29NO4/c1-13-22(6,12-11-16-20(2,3)27-21(4,5)26-16)17-18(24)14-9-7-8-10-15(14)23-19(17)25-13/h7-10,13,16H,11-12H2,1-6H3,(H,23,24)/t13-,16+,22-/m0/s1 371.21 BXGC0019071 Nyasicoside C23H26O11 STEZVHWESYNLGU-JLIHBVADSA-N OC[C@H]1O[C@@H](O[C@H]([C@@H](c2ccc(c(c2)O)O)O)CC#Cc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O11/c24-10-18-20(30)21(31)22(32)23(34-18)33-17(19(29)12-5-7-14(26)16(28)9-12)3-1-2-11-4-6-13(25)15(27)8-11/h4-9,17-32H,3,10H2/t17-,18+,19+,20+,21-,22+,23+/m0/s1 (2R,3R,4S,5S,6R)-2-[(1R,2S)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 478.15 10096607 CHEMBL486800 BXGC0019072 Cannabisin B C34H32N2O8 XENYXHLAFMZULS-ROJLCIKYSA-N Oc1ccc(cc1)CCNC(=O)C1=Cc2cc(O)c(cc2[C@H]([C@@H]1C(=NCCc1ccc(cc1)O)O)c1ccc(c(c1)O)O)O InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/t31-,32-/m1/s1 (1R,2S)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-1,2-dihydronaphthalene-2,3-dicarboxamide 596.22 101631692 BXGC0019073 dipsanoside A C66H90O37 JGFCDHIJCNLFPY-LUCVSJBHSA-N OC[C@H]1O[C@@H](OC2OC=C(C(C2C=C)C/C=C(\C2C(C=C)C(OC=C2C(=O)O[C@H]2C[C@H]3[C@@H]([C@H]2C)C(OC=C3C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)/C=O)C(=O)O[C@H]2C[C@H]3[C@@H]([C@H]2C)C(OC=C3C(=O)OC)O[C@@H]2O[C@ InChI=1S/C66H90O37/c1-7-25-27(30(18-90-59(25)100-63-51(80)47(76)43(72)36(14-68)96-63)57(86)94-34-11-28-31(55(84)88-5)19-92-61(40(28)22(34)3)102-65-53(82)49(78)45(74)38(16-70)98-65)10-9-24(13-67)42-26(8-2)60(101-64-52(81)48(77)44(73)37(15-69)97-64)91-21-33 methyl (4aS,6S,7R,7aS)-6-[4-[(E)-3-[5-[[(4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydro 1474.52 102364532 BXGC0019074 benzoyloxypaeoniflorin C30H32O13 VIWQCBZFJFSCLC-ADWPLSAPSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@]12C[C@H]3[C@@]2(COC(=O)c2ccc(cc2)O)C2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19+,20-,21+,22-,25+,26?,27+,28+,29-,30-/m1/s1 600.18 46883190 50310715 CHEMBL1079226 BXGC0019075 neoeriocitrin C27H32O15 OBKKEZLIABHSGY-BMFDSOMCSA-N OC[C@@H]1OC(Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(c(c2)O)O)[C@H]([C@@H](C1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,18-,20-,21?,22+,23+,24+,25-,26-,27?/m0/s1 7-[(3S,4R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one 596.17 74787987 BXGC0019076 schizandrin A C24H32O6 JEJFTTRHGBKKEI-KBPBESRZSA-N COc1c2c(C[C@H](C)[C@H](Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14-/m0/s1 416.22 9802006 CHEMBL490126 BXGC0019077 4'-[[2-O-(4-Hydroxycinnamoyl)-beta-D-glucopyranosyl]oxy]-2',3',4-trihydroxychalcone C30H28O12 XKPBAPHWYIKWSN-SVQBVAIGSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O InChI=1S/C30H28O12/c31-15-23-27(38)28(39)29(42-24(35)14-6-17-3-9-19(33)10-4-17)30(41-23)40-22-13-11-20(25(36)26(22)37)21(34)12-5-16-1-7-18(32)8-2-16/h1-14,23,27-33,36-39H,15H2/b12-5+,14-6+/t23-,27-,28+,29-,30-/m1/s1 [(2S,3R,4S,5S,6R)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 580.16 11827998 CHEMBL504292 BXGC0019078 harpagide C15H24O10 XUWSHXDEJOOIND-YYDKPPGPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1 (1S,4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol 364.14 93045 CHEMBL464889 BXGC0019079 Lespeflorin A2 C21H22O4 PAILWWPOJHGXTM-FQEVSTJZSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O InChI=1S/C21H22O4/c1-13(2)4-9-16-18(22)11-10-17-19(23)12-20(25-21(16)17)14-5-7-15(24-3)8-6-14/h4-8,10-11,20,22H,9,12H2,1-3H3/t20-/m0/s1 (2S)-7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 338.15 25243165 CHEMBL551902 BXGC0019080 n.a C22H30O8 QHGWZSLYSOBOIR-CXRHAJCDSA-N C/C=C(\C(=O)O[C@@H]1C[C@@](C)(OC(=O)C)C(=O)C[C@@H]([C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O)/C InChI=1S/C22H30O8/c1-7-11(2)20(26)29-17-10-22(6,30-14(5)23)18(25)9-15(24)12(3)8-16-19(17)13(4)21(27)28-16/h7,12,15-17,19,24H,4,8-10H2,1-3,5-6H3/b11-7-/t12-,15-,16+,17+,19-,22+/m0/s1 422.19 BXGC0019081 n.a C29H48O2 XRMAXWTVSHRVBY-YMYIBVECSA-N CC[C@@H]([C@H]1C2=CC[C@H]3[C@@]([C@]2(C)CCC1(C)C)(C)CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C InChI=1S/C29H48O2/c1-10-20(4)25-22-11-12-23-27(7,15-14-24(30)31)21(19(2)3)13-16-29(23,9)28(22,8)18-17-26(25,5)6/h11,20-21,23,25H,2,10,12-18H2,1,3-9H3,(H,30,31)/t20-,21-,23+,25-,27-,28+,29+/m0/s1 428.37 BXGC0019082 bicyclo(2.2.2)oct-2-ene C8H12 VIQRCOQXIHFJND-UHFFFAOYSA-N C1CC2CCC1C=C2 InChI=1S/C8H12/c1-2-8-5-3-7(1)4-6-8/h1-2,7-8H,3-6H2 bicyclo[2.2.2]oct-2-ene 108.09 13608 BXGC0019083 n.a C21H18O6 GFJNBLOMWYSKSS-UHFFFAOYSA-N COc1c2CCC(Oc2cc2c1c1oc3c(c1c(=O)o2)cccc3O)(C)C InChI=1S/C21H18O6/c1-21(2)8-7-10-13(27-21)9-14-16(18(10)24-3)19-15(20(23)25-14)11-5-4-6-12(22)17(11)26-19/h4-6,9,22H,7-8H2,1-3H3 366.11 BXGC0019084 centellasaponin D C48H78O19 ZYPUEOGJHLWGGM-AIZHKWPGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-27-44(4)12-11-28(52)45(5,19-50)39(44)24(51)16-47(27,46)7)43(61)67-42-36(59)33(56)31(54)26(65-42)18-62-40-37(60)34(57)38(25(17-49)64-40)66-41-35(58)32(55)30(53)22(3)63-41/h8,20-22,24-42,49-6 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethy 958.51 101103168 BXGC0019085 n.a C22H34O2 QQVXUHFOESUWNL-DUWLHNOISA-N O[C@@H]1O[C@@H]2[C@@]3([C@H]1C(C)(C)CCC3)[C@@H]1CC[C@@H]3C[C@@]1(CC2)[C@H](C)C3=C InChI=1S/C22H34O2/c1-13-14(2)21-11-8-17-22(16(21)7-6-15(13)12-21)10-5-9-20(3,4)18(22)19(23)24-17/h14-19,23H,1,5-12H2,2-4H3/t14-,15-,16-,17+,18-,19-,21+,22+/m1/s1 330.26 BXGC0019086 nigeglanine C12H14N2O FAGBILYNJCYFKA-UHFFFAOYSA-N Cc1cc(=O)c2c(c1)n1CCCCn1c2 InChI=1S/C12H14N2O/c1-9-6-11-10(12(15)7-9)8-13-4-2-3-5-14(11)13/h6-8H,2-5H2,1H3 3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-1-one 202.11 12116700 BXGC0019087 Ocoteine C21H23NO5 XEZKWYLHAOYOCL-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c2OCOc2c(c3CCN1C)OC InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/t14-/m0/s1 369.16 52499 CHEMBL443099 BXGC0019088 n.a C46H76O16 KQVJEBOJMFCNOY-QZDBZCMZSA-N OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C=O)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)(C/C=C/C(C)C)O InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-40-36(55)34(53)32(51)24(3)59-40)37(28(50)20-58-41)61-39-35(54)33(52)27(49)19-57-39/h8-9,21,23-41,48-56H,10-20,22H2,1-7H3 884.51 BXGC0019089 Deoxyprepacifenol C15H21Br2ClO LCVJEYNJCXTRIQ-WPTOEGHWSA-N Br[C@H]1C[C@@]2(CC[C@]1(C)Cl)[C@]1(C)O[C@@H]1C=C(C2(C)C)Br InChI=1S/C15H21Br2ClO/c1-12(2)9(16)7-11-14(4,19-11)15(12)6-5-13(3,18)10(17)8-15/h7,10-11H,5-6,8H2,1-4H3/t10-,11+,13-,14+,15+/m0/s1 (1R,1'S,2'S,5R,6S)-2',3-dibromo-1'-chloro-1',4,4,6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,4'-cyclohexane] 409.96 14371607 BXGC0019090 n.a C18H21NO5 KYPWBBBOBAOGSQ-SZMVWBNQSA-N CC(C[C@@]1(O)N=C([C@]2([C@H]1O)OC(=CC2=O)Cc1ccccc1)O)C InChI=1S/C18H21NO5/c1-11(2)10-17(23)15(21)18(16(22)19-17)14(20)9-13(24-18)8-12-6-4-3-5-7-12/h3-7,9,11,15,21,23H,8,10H2,1-2H3,(H,19,22)/t15-,17-,18-/m0/s1 331.14 BXGC0019091 D-Tryptophan C11H12N2O2 QIVBCDIJIAJPQS-SECBINFHSA-N OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 (2R)-2-azaniumyl-3-(1H-indol-3-yl)propanoate 204.09 9060 DB03225 DTR 50043799 CHEMBL292303 BXGC0019092 n.a C22H22O12 RCCHIJJQDUZNBN-OOVDEOTFSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)c(c(o3)c2ccc(cc2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-21-16(28)13-11(32-19(21)8-2-4-9(24)5-3-8)6-10(25)20(15(13)27)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18-,22+/m1/s1 478.11 BXGC0019093 uliginosin A C28H36O8 RQHGFBDYTQNGHP-UHFFFAOYSA-N CC(=CCc1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)c(c(c1O)C(=O)C(C)C)O)C InChI=1S/C28H36O8/c1-12(2)9-10-15-22(31)16(24(33)18(23(15)32)20(29)13(3)4)11-17-25(34)19(21(30)14(5)6)27(36)28(7,8)26(17)35/h9,13-14,31-35H,10-11H2,1-8H3 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one 500.24 5315117 BXGC0019094 n.a C25H32O10 HERQJJSBUPWBKK-INIZCTEOSA-N COc1c2O[C@@H](C(=C(c2c(c(c1OC)OC)OC)C)C)c1c(OC)c(OC)c(c(c1OC)OC)O InChI=1S/C25H32O10/c1-11-12(2)16(14-18(28-4)21(30-6)15(26)22(31-7)19(14)29-5)35-20-13(11)17(27-3)23(32-8)25(34-10)24(20)33-9/h16,26H,1-10H3/t16-/m0/s1 492.2 BXGC0019095 ecliptasaponin A C36H58O9 WYDPEADEZMZKNM-ZBKPBKBGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+, (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 634.41 476537 CHEMBL3343916 BXGC0019096 Butyrates C4H8O2 FERIUCNNQQJTOY-UHFFFAOYSA-M [O-]C(=O)CCC InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 butanoate 87.04 104775 50079401 BXGC0019097 n.a C54H109NO5 DMHUDFPEKWNWNR-BBLCPNEVSA-N CCCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H]([C@@H](N=C([C@@H](CCCCCCCCCCCCCCCCCCCCCCC)O)O)CO)O)O InChI=1S/C54H109NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-51(57)53(59)50(49-56)55-54(60)52(58)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h50-53,56-59H,3-49H2,1-2H3,(H,55,60)/t50-,51+,52+,53-/m0/s1 851.83 BXGC0019098 n.a C21H20O11 RKWHWFONKJEUEF-TWHPPBISSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18-,19-,21-/m1/s1 450.12 12303205 BXGC0019099 stigmast-4-en-3-one C29H48O RUVUHIUYGJBLGI-XJZKHKOHSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 412.37 5484202 CHEMBL66926 BXGC0019100 Bulbisine C17H21NO5 YDHBKYCFICHVSW-LPOXYFBYSA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3CC[C@@H]([C@@H]4O)O InChI=1S/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/t11-,13+,16-,17-/m0/s1 319.14 443673 BXGC0019101 n.a C29H48O XJOZMQPPWALHJC-AWFZETLFSA-N O=CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@H](C)C(=CC2)C)C)C)C(C)C InChI=1S/C29H48O/c1-19(2)22-12-14-29(8)24(27(22,6)17-18-30)10-9-23-25-21(4)20(3)11-13-26(25,5)15-16-28(23,29)7/h11,18-19,21-25H,9-10,12-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1 412.37 BXGC0019102 Antirrhinin C27H30O15 PPAXMTJDCPPZTL-FXCAAIILSA-N O=c1cc(O)c2c(c1)oc(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,29-37H,8H2,1H3/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-one 594.16 29232 BXGC0019103 n.a C30H18O12 GTOKLWWBRUCQMG-XZWHSSHBSA-N Oc1ccc(cc1)c1oc2c(c(=O)c1O)c(O)cc1c2[C@@]2(Oc3c(C2=O)c(O)cc(c3)O)[C@@](O1)(O)c1ccc(cc1)O InChI=1S/C30H18O12/c31-14-5-1-12(2-6-14)26-25(37)24(36)22-18(35)11-20-23(27(22)40-26)29(30(39,42-20)13-3-7-15(32)8-4-13)28(38)21-17(34)9-16(33)10-19(21)41-29/h1-11,31-35,37,39H/t29-,30+/m0/s1 570.08 BXGC0019104 n.a C25H28O6 HCBKENVWCDLQOA-JOCHJYFZSA-N CC(=CCc1cc(cc(c1O)O)[C@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C InChI=1S/C25H28O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-11,22,26-27,29-30H,7-8,12H2,1-4H3/t22-/m1/s1 (2R)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 424.19 14539875 BXGC0019105 Aureusidin-6-O-Beta-D-Glucopyranoside C21H20O11 AMJCTDBATIKENQ-YRDFTBLNSA-N OC[C@H]1O[C@@H](Oc2cc3O/C(=C\c4ccc(c(c4)O)O)/C(=O)c3c(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1 (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one 448.1 5321164 50439490 CHEMBL2417912 BXGC0019106 Dodecanoylphloroglucinol C18H28O4 CIJGEBXETKIQOK-UHFFFAOYSA-N CCCCCCCCCCCC(=O)c1c(O)cc(cc1O)O InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(20)18-16(21)12-14(19)13-17(18)22/h12-13,19,21-22H,2-11H2,1H3 1-(2,4,6-trihydroxyphenyl)dodecan-1-one 308.2 11771258 CHEMBL2204424 BXGC0019107 carboxyatractyloside C31H46O18S2.2K FPJGZZYAZUKPAD-NBKMCPERSA-L OCC1OC(OC2CC(C(=O)[O-])(C(=O)[O-])C3[C@@](C2)(C)C2CC[C@@H]4C[C@]2(CC3)[C@H](O)C4=C)C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C.[K+].[K+] InChI=1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41 768.2 36403 BXGC0019108 n.a C19H24O7 WXJRUJMVUYACEN-HMQYUUJOSA-N OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/COC(=O)C)OC(=O)C InChI=1S/C19H24O7/c1-11-18-16(25-13(3)22)8-15(10-24-12(2)21)6-4-5-14(9-20)7-17(18)26-19(11)23/h6-7,16-18,20H,1,4-5,8-10H2,2-3H3/b14-7-,15-6-/t16-,17+,18+/m0/s1 364.15 BXGC0019109 4-Methylbenzoyl chloride C8H7ClO NQUVCRCCRXRJCK-UHFFFAOYSA-N ClC(=O)c1ccc(cc1)C InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3 4-methylbenzoyl chloride 154.02 13405 CHEMBL3561345 BXGC0019110 5,6-dibromo-N,N-dimethyltryptamine C12H14Br2N2 FQUXASLSQLXGHJ-UHFFFAOYSA-N CN(CCc1c[nH]c2c1cc(Br)c(c2)Br)C InChI=1S/C12H14Br2N2/c1-16(2)4-3-8-7-15-12-6-11(14)10(13)5-9(8)12/h5-7,15H,3-4H2,1-2H3 2-(5,6-dibromo-1H-indol-3-yl)-N,N-dimethylethanamine 343.95 360251 CHEMBL256339 BXGC0019111 n.a C23H39NO2 VCWPWIIAWRHOAN-RHEWKBJKSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@@H](N=C(O)C)C)C)C InChI=1S/C23H39NO2/c1-14(24-15(2)25)19-7-8-20-18-6-5-16-13-17(26)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16-21,26H,5-13H2,1-4H3,(H,24,25)/t14-,16-,17-,18-,19+,20+,21+,22-,23+/m0/s1 361.3 BXGC0019112 (-)-delavaine C20H23NO5 PUSOZTGNPFHUMX-VQTJNVASSA-N COC1=C(OC)C(=O)C[C@@]23[C@]1(CCc1c3cc3c(c1)OCO3)N(C)CC2 InChI=1S/C20H23NO5/c1-21-7-6-19-10-14(22)17(23-2)18(24-3)20(19,21)5-4-12-8-15-16(9-13(12)19)26-11-25-15/h8-9H,4-7,10-11H2,1-3H3/t19-,20+/m0/s1 357.16 44584410 CHEMBL457374 BXGC0019113 Notoginsenoside M C48H82O19 SXNNDEIXKBANEP-JODPPCSYSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@H]3C[C@]4(C)[C@@H]([C@@]5([C@@H]3C(C)(C)[C@@H](O)CC5)C)C[C@H]([C@H]3[C@@]4(C)CC[C@@H]3[C@@](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)35(57)32(54)26(19-50)65-43)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)36(58)33(55)27(66-42)20-62-41-37(59)34(56)31(53)25(18-49)64-41/h10,22-43,49-61H,9,11- (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodeca 962.55 101130268 BXGC0019114 n.a C17H16O5 VDHFFCPQILOKFG-ZACQAIPSSA-N CO[C@H]1Oc2cc(O)ccc2[C@@H]2[C@H]1c1ccc(cc1O2)OC InChI=1S/C17H16O5/c1-19-10-4-6-11-14(8-10)21-16-12-5-3-9(18)7-13(12)22-17(20-2)15(11)16/h3-8,15-18H,1-2H3/t15-,16-,17+/m1/s1 300.1 BXGC0019115 n.a C31H54O4 DJCRLFMPSZVYJQ-LEBDCXDWSA-N CO[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@H]2[C@H](CC[C@H]([C@](CO)(O)C)O)C)C)C InChI=1S/C31H54O4/c1-20(9-12-25(33)31(7,34)19-32)21-13-17-30(6)23-10-11-24-27(2,3)26(35-8)15-16-28(24,4)22(23)14-18-29(21,30)5/h14,20-21,23-26,32-34H,9-13,15-19H2,1-8H3/t20-,21-,23-,24+,25+,26+,28-,29-,30+,31-/m0/s1 490.4 BXGC0019116 Hexyl octanoate C14H28O2 PBGWNXWNCSSXCO-UHFFFAOYSA-N CCCCCCCC(=O)OCCCCCC InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3 hexyl octanoate 228.21 14228 CHEMBL3182596 BXGC0019117 Tannic Acid C76H52O46 LRBQNJMCXXYXIU-PPKXGCFTSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c( InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37( 1700.17 16129778 50442879 CHEMBL506247 BXGC0019118 benzoylaconine C32H45NO10 DHJXZSFKLJCHLH-KOBDZNBMSA-N COC[C@@]12CN(CC)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21?,22+,23-,24?,25+,26-,27+,29+,30- 603.3 78358486 BXGC0019119 3'-Isovaleryl-4'-Acetylkhellactone C21H24O7 ALKTVPFKDYZFGA-PMACEKPBSA-N CC(CC(=O)O[C@H]1[C@@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m0/s1 [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate 388.15 1070679 CHEMBL3290964 BXGC0019120 2,3,4,7-tetramethoxyphenanthrene C18H18O4 SZWNNHPMXYWRRE-UHFFFAOYSA-N COc1ccc2c(c1)ccc1c2c(OC)c(c(c1)OC)OC InChI=1S/C18H18O4/c1-19-13-7-8-14-11(9-13)5-6-12-10-15(20-2)17(21-3)18(22-4)16(12)14/h5-10H,1-4H3 2,3,4,7-tetramethoxyphenanthrene 298.12 11437978 CHEMBL73252 BXGC0019121 n.a C15H22O4 IMDDBFKJQVMAMZ-QMCMGCPXSA-N C[C@H]1C[C@H]2OC(=O)[C@H]([C@H]2C[C@]2([C@H]1[C@@H](O)CC2=O)C)C InChI=1S/C15H22O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9+,10-,11+,13+,15+/m0/s1 266.15 BXGC0019122 lucidumoside C C27H36O14 RDLNVCALMXCDOJ-QUVQPCEGSA-N CCOC(c1ccc(c(c1)O)O)COC(=O)C[C@@H]1C(=CO[C@H](/C/1=C/C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC InChI=1S/C27H36O14/c1-4-14-15(9-21(31)38-12-20(37-5-2)13-6-7-17(29)18(30)8-13)16(25(35)36-3)11-39-26(14)41-27-24(34)23(33)22(32)19(10-28)40-27/h4,6-8,11,15,19-20,22-24,26-30,32-34H,5,9-10,12H2,1-3H3/b14-4+/t15-,19+,20?,22+,23-,24+,26-,27-/m0/s1 methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 584.21 10793430 BXGC0019123 Isoliquiritin Apioside C26H30O13 VMMVZVPAYFZNBM-SXSJKRSNSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23-,24-,25-,26+/m1/s1 (E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one 550.17 46232188 CHEMBL599764 BXGC0019124 n.a C20H24N2 SMPYGFGFKJAEJW-UXPWSPDFSA-N C=C1[C@@H]2C=CC[C@H]1[C@@H](N2C(C)C)Cc1c[nH]c2c1cccc2 InChI=1S/C20H24N2/c1-13(2)22-19-10-6-8-16(14(19)3)20(22)11-15-12-21-18-9-5-4-7-17(15)18/h4-7,9-10,12-13,16,19-21H,3,8,11H2,1-2H3/t16-,19+,20+/m1/s1 292.19 BXGC0019125 Odoroside H C30H46O8 VPUNMTHWNSJUOG-QWKCNQPQSA-N COC1C(O)C(O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16?,18-,19+,20?,21+,22-,24?,25?,26?,27?,28+,29-,30+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 24202596 BXGC0019126 casuarictin C41H28O26 SWRFKGRMQVLMKA-QNKKNIBJSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC2[C@H]2C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H 936.09 118701062 BXGC0019127 Nordextrorphan C16H21NO IYNWSQDZXMGGGI-UHFFFAOYSA-N Oc1ccc2c(c1)C13CCCCC3C(C2)NCC1 InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2 243.16 519103 CHEMBL42629 BXGC0019128 3-Methylhistidine C7H11N3O2 JDHILDINMRGULE-UHFFFAOYSA-N Cn1cncc1CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12) 2-azaniumyl-3-(3-methylimidazol-4-yl)propanoate 169.09 565965 BXGC0019129 triptohypol E C31H52O2 DNPBJHZABOJXGA-HPBGPLOVSA-N CO[C@@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C InChI=1S/C31H52O2/c1-19-10-13-28(5)16-17-30(7)21(25(28)20(19)2)18-22(33-9)26-29(6)14-12-24(32)27(3,4)23(29)11-15-31(26,30)8/h18-20,22-26,32H,10-17H2,1-9H3/t19-,20+,22-,23+,24+,25+,26-,28-,29+,30-,31-/m1/s1 (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 456.4 44559123 CHEMBL463796 BXGC0019130 Rel-Licobichalcone C32H26O10 WJSPTHUPUYBNNI-IZZNHLLZSA-N COc1c(O)c(O)cc2c1[C@@H]([C@@H](C(=C2)C(=O)c1ccc(cc1)O)C(=O)c1ccc(cc1)O)c1ccc(c(c1OC)O)O InChI=1S/C32H26O10/c1-41-31-20(11-12-22(35)29(31)39)25-24-17(14-23(36)30(40)32(24)42-2)13-21(27(37)15-3-7-18(33)8-4-15)26(25)28(38)16-5-9-19(34)10-6-16/h3-14,25-26,33-36,39-40H,1-2H3/t25-,26+/m0/s1 [(1S,2S)-1-(3,4-dihydroxy-2-methoxyphenyl)-6,7-dihydroxy-3-(4-hydroxybenzoyl)-8-methoxy-1,2-dihydronaphthalen-2-yl]-(4-hydroxyphenyl)methanone 570.15 11827914 CHEMBL2437364 BXGC0019131 ectocarpene C11H16 KIFXGGYCNMHCSX-AEBAWRHJSA-N CC/C=C/[C@@H]1C=CCC=CC1 InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3+/t11-/m0/s1 (6R)-6-[(E)-but-1-enyl]cyclohepta-1,4-diene 148.13 6440990 BXGC0019132 gitaloxin C42H64O15 GZZJHPZDXZCDDA-MBJUQXSJSA-N O=CO[C@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9, 808.42 10440404 CHEMBL3989886 BXGC0019133 2,3,5-trimethoxytoluene C10H14O3 HLFDEAPOXFIBPC-UHFFFAOYSA-N COc1cc(OC)c(c(c1)C)OC InChI=1S/C10H14O3/c1-7-5-8(11-2)6-9(12-3)10(7)13-4/h5-6H,1-4H3 1,2,5-trimethoxy-3-methylbenzene 182.09 170114 BXGC0019134 Ceriopsin C C20H34O3 RMRLASQFTPYVGV-KDMUWYAZSA-N OC[C@H]([C@@]1(C)CCC2C(=CC[C@@H]3[C@]2(C)[C@H](O)CCC3(C)C)C1)O InChI=1S/C20H34O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h5,14-17,21-23H,6-12H2,1-4H3/t14?,15-,16+,17+,19-,20+/m0/s1 (1S)-1-[(2S,4bS,5R,8aS)-5-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol 322.25 5315787 BXGC0019135 n.a C10H14O3 KKYPICOTQOIXKR-JTQLQIEISA-N OC[C@@](c1ccc(cc1O)C)(O)C InChI=1S/C10H14O3/c1-7-3-4-8(9(12)5-7)10(2,13)6-11/h3-5,11-13H,6H2,1-2H3/t10-/m0/s1 182.09 BXGC0019136 n.a C28H38O11 CSPOLLZGSHHTPE-FHXYGPRBSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)C)[C@@H]([C@]1([C@@H]3[C@@H]2OC[C@]3(O)[C@@H](O)C[C@@H]1OC(=O)C)C)OC(=O)C)C(=C)C InChI=1S/C28H38O11/c1-12(2)27-10-18(36-14(4)29)13(3)21(27)22(38-16(6)31)24(39-17(7)32)26(8)20(37-15(5)30)9-19(33)28(34)11-35-25(27)23(26)28/h18-20,22-25,33-34H,1,9-11H2,2-8H3/t18-,19-,20-,22+,23-,24-,25-,26+,27-,28-/m0/s1 550.24 10918656 BXGC0019137 Pterosin C C14H18O3 QQPCNRKHGFIVLH-NOZJJQNGSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@@H]([C@H]2O)C InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13-/m1/s1 (2R,3R)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one 234.13 169729 BXGC0019138 6-benzoylheteratisine C29H37NO6 XVVZJDDPRFFKTQ-UPWHZOCASA-N CCN1C[C@]2(C)CC[C@@H](C34C1C([C@H]([C@H]23)OC(=O)c1ccccc1)[C@@]1(O)CC[C@H]2CC4C1C(=O)O2)OC InChI=1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1 495.26 5487064 BXGC0019139 Yadanzioside P C34H46O16 OWJYNFLAIMDDLT-SWEGHBRGSA-N OC[C@H]1O[C@@H](OC2=C(C)C3[C@@](CC2=O)(C)C2C(O)C(O)[C@@]4([C@H]5C2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)7-19(37)49-25-27-33-11-46-34(27,31(44)45-6)28(42)23(41)26(33)32(5)9-16(36)24(14(4)15(32)8-18(33)48-29(25)43)50-30-22(40)21(39)20(38)17(10-35)47-30/h7,12,15,17-18,20-23,25-28,30,35,38-42H,8-11H2,1-6H3/b13-7+/t15?,17-,18-,20- 710.28 24884096 BXGC0019140 7beta,18-dihydroxydehydroabietanol C20H30O2 PORHOKHIMOFMMH-LWYYNNOASA-N OC[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C InChI=1S/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3/t17-,18-,19-,20+/m0/s1 (1R,4aS,9S,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol 302.22 21632835 CHEMBL598565 BXGC0019141 n.a C28H37NO8 WRCBXHDQHPUVHW-CDRKEARJSA-N COC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCC(C)C)O InChI=1S/C28H37NO8/c1-17(2)6-9-28(32,15-23(30)34-4)26(31)37-25-22(33-3)14-27-8-5-10-29(27)11-7-18-12-20-21(36-16-35-20)13-19(18)24(25)27/h12-14,17,24-25,32H,5-11,15-16H2,1-4H3/t24-,25-,27-,28-/m1/s1 515.25 BXGC0019142 ginsenoside Rb3 C53H90O22 NODILNFGTFIURN-USYOXQFSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)7 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan 1078.59 12912363 50317540 CHEMBL507688 BXGC0019143 Nitidine Chloride C21H18NO4.ClH QLDAACVSUMUMOR-UHFFFAOYSA-M COc1cc2c[n+](C)c3c(c2cc1OC)ccc1c3cc2OCOc2c1.[Cl-] InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride 348.12 25659 CHEMBL8443 BXGC0019144 Demethyldelavaine B C37H52N2O11 GKBQSASKFHKAHI-MROJAXEHSA-N COC1C2[C@]3(CCC(C42C([C@]1(O)[C@@]1(O)C[C@@H](C2CC4C1C2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N=C(CC(C(=O)O)C)O InChI=1S/C37H52N2O11/c1-7-39-17-34(18-50-32(43)20-10-8-9-11-23(20)38-26(40)14-19(2)31(41)42)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)39)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H,38,40)(H,41,42) 700.36 24893399 BXGC0019145 4,5,6-Trihydroxy-aurone C15H10O5 DYDUQRQYDQHKJU-WDZFZDKYSA-N O=C1/C(=C/c2ccccc2)/Oc2c1c(O)c(c(c2)O)O InChI=1S/C15H10O5/c16-9-7-10-12(15(19)13(9)17)14(18)11(20-10)6-8-4-2-1-3-5-8/h1-7,16-17,19H/b11-6- (2Z)-2-benzylidene-4,5,6-trihydroxy-1-benzofuran-3-one 270.05 5322048 BXGC0019146 (S)-cis-Verbenol C10H16O WONIGEXYPVIKFS-YIZRAAEISA-N CC1=C[C@H](O)[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1 (1S,2S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol 152.12 87839 BXGC0019147 sinigrin C10H17NO9S2.K QKFAFSGJTMHRRY-UHFFFAOYSA-M C=CCC(=NOS(=O)(=O)[O-])SC1OC(CO)C(C(C1O)O)O.[K+] InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1 potassium;[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate 358.03 44135691 BXGC0019148 n.a C30H46O3 DIGFDNISRLXEDK-CWOVMEIFSA-N O=C1O[C@H](C/C/1=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C InChI=1S/C30H46O3/c1-19-9-12-23-27(2,3)14-8-15-29(23,6)22(19)11-10-20-17-25(33-26(20)31)32-24-18-21-13-16-30(24,7)28(21,4)5/h10,21-25H,1,8-9,11-18H2,2-7H3/b20-10+/t21-,22-,23-,24+,25+,29+,30+/m0/s1 454.34 BXGC0019149 Prunasin C14H17NO6 BCXGVHRDMLVEHQ-WNWFYDSVSA-N [C-]#[N+][C@@H](c1ccccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C14H17NO6/c1-15-13(8-5-3-2-4-6-8)21-14-12(19)11(18)10(17)9(7-16)20-14/h2-6,9-14,16-19H,7H2/t9-,10-,11+,12-,13-,14+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol 295.11 23641103 CHEMBL1871737 BXGC0019150 (8alpha,9beta,13alpha,14beta,17alpha,18beta)-2alpha,3beta-Diacetoxy-21,21-dimethyl-29,30-dinorgammaceran-22-one C34H54O5 JPJFKTMVQAMLMW-UUTGAXQJSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1OC(=O)C)(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC(C1=O)(C)C)C InChI=1S/C34H54O5/c1-20(35)38-23-19-32(8)24(30(5,6)28(23)39-21(2)36)14-16-34(10)26(32)12-11-25-31(7)18-17-29(3,4)27(37)22(31)13-15-33(25,34)9/h22-26,28H,11-19H2,1-10H3/t22-,23-,24+,25+,26+,28+,31-,32+,33+,34+/m1/s1 [(2R,3R,4aR,6aS,6aS,6bS,8aS,12aS,14aS,14bR)-3-acetyloxy-4,4,6a,6b,10,10,12a,14b-octamethyl-9-oxo-2,3,4a,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl] acetate 542.4 21574579 BXGC0019151 2''',5'''-Episilvestrol C34H38O13 GVKXFVCXBFGBCD-CABMIHONSA-N OC[C@@H]([C@H]1CO[C@@H]([C@@H](O1)Oc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H]([C@@H]([C@H]3c1ccccc1)C(=O)OC)O)c1ccc(cc1)OC)OC)O InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31-,32+,33-,34-/ methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 654.23 11607102 CHEMBL1651031 BXGC0019152 Beta-Peltatin-A Methylether C23H24O8 BFKORKXLSJUYSS-RQUSPXKASA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2OC InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1 (5aR,8aR,9R)-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 428.15 159962 CHEMBL483004 BXGC0019153 (5beta,7beta,10alpha)-Selina-4(14),11-diene C15H24 YOVSPTNQHMDJAG-SOUVJXGZSA-N C=C1CCC[C@]2([C@H]1C[C@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14-,15+/m0/s1 (3S,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene 204.19 12309817 BXGC0019154 ginsenoside Rh1 C36H62O9 RAQNTCRNSXYLAH-FQCRJTERSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H](C2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,30-,31+,33+,34+,35+,3 (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 638.44 118987126 BXGC0019155 Vismione D C25H30O5 KZPCPZBBGCTGCN-LZYBPNLTSA-N C/C(=C\COc1cc(O)c2c(c1)cc1c(c2O)C(=O)CC(C1)(C)O)/CCC=C(C)C InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+ 6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one 410.21 5281573 CHEMBL487795 BXGC0019156 Dolichodial C10H14O2 BORBLDJNKYHVJP-UHFFFAOYSA-N O=CC(=C)C1CCC(C1C=O)C InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-7,9-10H,2-4H2,1H3 2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carbaldehyde 166.1 534263 BXGC0019157 n.a C10H14O2 CJWLGOWMMDDXLV-ZYUZMQFOSA-N CC(=C)[C@@]12CC[C@@]3([C@@H]([C@H]2O1)O3)C InChI=1S/C10H14O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h7-8H,1,4-5H2,2-3H3/t7-,8-,9-,10-/m1/s1 166.1 BXGC0019158 sophoradiol C30H50O2 ZEGUWBQDYDXBNS-FVFJQADASA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@H]1O)C)C)C InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 442.38 9846221 BXGC0019159 4-Prop-2-Enoxychromen-2-One C12H10O3 LWRKLYVFSHDLMU-UHFFFAOYSA-N C=CCOc1cc(=O)oc2c1cccc2 InChI=1S/C12H10O3/c1-2-7-14-11-8-12(13)15-10-6-4-3-5-9(10)11/h2-6,8H,1,7H2 4-prop-2-enoxychromen-2-one 202.06 5133468 50366104 CHEMBL1957180 BXGC0019160 n.a C20H28O5 WZHWNAKOQGIEEB-FPPGBKCQSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC(=C)[C@@H]2C(=O)CC1=CCOC1=O)C InChI=1S/C20H28O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h7,15-17,21,23H,1,4-6,8-11H2,2-3H3/t15-,16+,17-,19+,20-/m1/s1 348.19 BXGC0019161 (+)-boscialin C13H22O3 CWLKAPCFJXJCEO-JFALBFGYSA-N O[C@@H]1C[C@H](C)[C@@](C(C1)(C)C)(O)/C=C/C(=O)C InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+/t9-,11+,13-/m0/s1 (E)-4-[(1R,4R,6S)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one 226.16 10846879 CHEMBL476005 BXGC0019162 15-deoxygoyazensolide C19H20O6 RYBHZNMPMHOBAR-MFRWKCHVSA-N O=C(C(=C)C)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C InChI=1S/C19H20O6/c1-9(2)17(21)24-14-8-19(5)15(20)7-12(25-19)10(3)6-13-16(14)11(4)18(22)23-13/h6-7,13-14,16H,1,4,8H2,2-3,5H3/b10-6-/t13-,14+,16+,19-/m1/s1 344.13 14314508 CHEMBL4159192 BXGC0019163 21-Episerratenediol C30H50O2 FMUNNDDBCLRMSL-DRRPMNBXSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,25-,28-,29+,30-/m0/s1 442.38 12309682 CHEMBL452770 BXGC0019164 Raloxifene C28H27NO4S GZUITABIAKMVPG-UHFFFAOYSA-N Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone 473.17 5035 DB00481 RAL 19441 CHEMBL81 BXGC0019165 n.a C21H34O2 QVGBOMRZGFYUNM-CNTRQJEFSA-N COC(=O)C[C@@H](CC[C@H]1C(=C)C=C[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C21H34O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h9,11,15,17-18H,2,7-8,10,12-14H2,1,3-6H3/t15-,17+,18+,21-/m1/s1 318.26 BXGC0019166 Sulfocholine C5H13NO4S WXCQAWGXWVRCGP-UHFFFAOYSA-O O=[S-](=O)(=O)OCC[N+](C)(C)C.[H+] InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1 hydron;2-(trimethylazaniumyl)ethyl sulfate 184.06 486 BXGC0019167 n.a C27H40O4 HJSZCMVJNUBOQM-ORRJIHMZSA-N C[C@H]1CC[C@H]2[C@@]([C@@]31Cc1c(O3)c(C)cc(c1O)O)(C)CC[C@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C27H40O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,28-30H,7-12,14H2,1-6H3/t16-,19+,20+,21-,25-,26+,27-/m0/s1 428.29 BXGC0019168 n.a C8H15NOS2 XQZVZULJKVALRI-LBPRGKRZSA-N S=C=NCCCCCC[S@@](=O)C InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1 205.06 94046233 CHEMBL3337756 BXGC0019169 n.a C30H46O2 NGEVNHYPVVOXPB-WPPJALAQSA-N CC(=O)O[C@H]1CC[C@]2(C(=CC=C3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@H](/C=C\[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8-/t20-,21-,24-,26+,27+,28+,29-,30+/m0/s1 438.35 BXGC0019170 n.a C26H28O15 OBAIWYAZXCJAFD-QJDXYLBRSA-N OC[C@@H]1O[C@@H](Oc2cc(O)ccc2c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O15/c27-7-18-21(34)22(35)24(41-25-23(36)20(33)14(32)8-37-25)26(40-18)39-15-4-9(28)1-2-11(15)16-6-13(31)19-12(30)3-10(29)5-17(19)38-16/h1-6,14,18,20-30,32-36H,7-8H2/t14-,18-,20-,21+,22+,23+,24+,25+,26+/m0/s1 580.14 BXGC0019171 Atranorin C19H18O8 YLOYKYXNDHOHHT-UHFFFAOYSA-N COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3 (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate 374.1 68066 50056919 CHEMBL173395 BXGC0019172 Norcaesalpinin MD C23H28O8 ILAYPXILRXPIAE-DUUAAAOISA-N CC(=O)O[C@@H]1[C@H]2C(=O)c3ccoc3C[C@@H]2[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CCC2=O)C InChI=1S/C23H28O8/c1-11(24)30-19-17-14(10-15-13(18(17)27)7-9-29-15)22(5)16(26)6-8-21(3,4)23(22,28)20(19)31-12(2)25/h7,9,14,17,19-20,28H,6,8,10H2,1-5H3/t14-,17+,19+,20-,22-,23+/m0/s1 [(4aR,5S,6R,6aS,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1,7-dioxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate 432.18 11487292 BXGC0019173 Protogracillin C51H84O23 GMCGZPQYTRHQRU-BNFWTPLASA-N OCC1OC(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)7 1064.54 54609052 BXGC0019174 Miyabenol A C56H42O12 UCGUBQISONYIPQ-JEORVNINSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(cc(c2)O)[C@H]1[C@@H](Oc2c1c(/C=C/c1ccc(cc1)O)cc(c2)O)c1ccc(cc1)O InChI=1S/C56H42O12/c57-34-11-2-28(3-12-34)1-4-32-19-40(63)25-45-48(32)52(55(66-45)30-7-15-36(59)16-8-30)44-24-42(65)27-47-51(44)53(56(68-47)31-9-17-37(60)18-10-31)43-23-41(64)26-46-50(43)49(33-20-38(61)22-39(62)21-33)54(67-46)29-5-13-35(58)14-6-29/h1-27,4 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benze 906.27 16129868 CHEMBL499861 BXGC0019175 n.a C27H38O11 HITNONHMKMEYEQ-OYAYOLNLSA-N OC[C@@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(c(c2)OC)O)O)CCc2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H38O11/c1-35-21-11-15(5-9-19(21)30)3-7-17(29)13-18(8-4-16-6-10-20(31)22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h5-6,9-12,17-18,23-34H,3-4,7-8,13-14H2,1-2H3/t17-,18-,23+,24-,25+,26+,27-/m1/s1 538.24 BXGC0019176 Syringaresinol C22H26O8 KOWMJRJXZMEZLD-WJWAULOUSA-N COc1cc(cc(c1O)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22-/m0/s1 4-[(3R,3aR,6R,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol 418.16 11796268 BXGC0019177 n.a C19H24O11 JVFHYOZKPLJEPY-YPQGEAMNSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@H](O)[C@@H]([C@]3(O[C@@H]4O)O)O)O)O)C)O InChI=1S/C19H24O11/c1-5-3-7(20)11(22)16(2)6(5)4-8-17-10(16)9(21)12(23)19(28,30-15(17)26)18(17,27)13(24)14(25)29-8/h3,6,8-13,15,21-24,26-28H,4H2,1-2H3/t6-,8+,9+,10+,11+,12-,13-,15-,16-,17+,18-,19+/m0/s1 428.13 BXGC0019178 n.a C26H28O14 OVMFOVNOXASTPA-LEJJCLPPSA-O [OH2+]C[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/p+1/t11-,13-,17-,18+,21+,22+,23-,25+,26+/m1/s1 565.16 BXGC0019179 Labda-8(20),12,14-trien-18-ol C20H32O KDNYVXLYMQKQHH-LMMWYNSXSA-N C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)/C InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(3)9-11-18-19(4,14-21)12-7-13-20(17,18)5/h6,8,17-18,21H,1,3,7,9-14H2,2,4-5H3/b15-8+/t17-,18-,19-,20+/m0/s1 288.25 12303807 CHEMBL3402736 BXGC0019180 n.a C26H34O7 KBKUJJFDSHBPPA-UASGKCRESA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21-,22+,23+,24+,25-,26+/m0/s1 458.23 BXGC0019181 28-Homodolicholide C29H48O6 LRRBQWHWKJDDAW-OXMALERUSA-N C/C=C(/[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)\C(C)C InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+/t16-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1 492.35 13517132 BXGC0019182 n.a C49H76O15 JVGWUGTWQIAGHJ-OICWQPLASA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4OC)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C[C@@H](O)[C@@H]([C@@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50- 904.52 BXGC0019183 Catalpalactone C15H14O4 GFYSRANGENPXDF-UHFFFAOYSA-N O=C1OC(C)(C)CC=C1C1OC(=O)c2c1cccc2 InChI=1S/C15H14O4/c1-15(2)8-7-11(14(17)19-15)12-9-5-3-4-6-10(9)13(16)18-12/h3-7,12H,8H2,1-2H3 3-(2,2-dimethyl-6-oxo-3H-pyran-5-yl)-3H-2-benzofuran-1-one 258.09 3014018 CHEMBL471809 BXGC0019184 Trigoneoside Xa C45H76O19 WROHFEWGWYQNPP-UWFONYLGSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H](C(O3)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t 920.5 10843471 BXGC0019185 n.a C21H22O6 WYVJMGLRFFOZES-ZSEKCTLFSA-N C=CCC1=C[C@@](OC)(C(=CC1=O)OC)[C@H](C(=O)c1ccc2c(c1)OCO2)C InChI=1S/C21H22O6/c1-5-6-15-11-21(25-4,19(24-3)10-16(15)22)13(2)20(23)14-7-8-17-18(9-14)27-12-26-17/h5,7-11,13H,1,6,12H2,2-4H3/t13-,21-/m0/s1 370.14 BXGC0019186 n.a C21H24O4 XOGZLEYOOYFYAS-SFHVURJKSA-N COc1c(cc2c(c1O)cc1C=C[C@@H](C(c1cc2=O)(C)C)O)C(C)C InChI=1S/C21H24O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-11,18,23-24H,1-5H3/t18-/m0/s1 340.17 BXGC0019187 Bruceolline M C19H25NO7 GYKOURUXQLVTDZ-SOVHRIKKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cc(c2c1cccc2)CC(=O)C(O)(C)C InChI=1S/C19H25NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13,15-18,21,23-26H,7,9H2,1-2H3/t13-,15-,16+,17-,18-/m1/s1 379.16 56833861 CHEMBL1922994 BXGC0019188 n.a C29H50O KWSDAMSVPQVEBE-CXJJRCCZSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1C/C=C/[C@H]2[C@H](CC[C@@H]1C)[C@@]1(C)CC[C@H](CC1=CC2)O)C InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,15,20-24,26-28,30H,7,10-14,16-19H2,1-6H3/b9-8+/t21-,22+,23-,24-,26-,27-,28+,29+/m1/s1 414.39 BXGC0019189 n.a C15H24O2 WUDGRNTXCODRSB-OAHLLOKOSA-N C=C[C@](CCC1=C(C)CCC(=O)C1(C)C)(O)C InChI=1S/C15H24O2/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,17H,1,7-10H2,2-5H3/t15-/m1/s1 236.18 BXGC0019190 Oxirane, - C7H14O YJNBGESTCBYXQO-UHFFFAOYSA-N CC(C1CO1)CCC InChI=1S/C7H14O/c1-3-4-6(2)7-5-8-7/h6-7H,3-5H2,1-2H3 2-pentan-2-yloxirane 114.1 40691 BXGC0019191 benzoylaconine C32H45NO10 DHJXZSFKLJCHLH-BMTFSNIDSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,29+,30- 603.3 60155417 BXGC0019192 3-(beta-D-Glucopyranuronosyloxy)-7-(beta-D-glucopyranosyloxy)-3',4',5-trihydroxyflavone C27H28O18 FZJHCRDUXLHHKI-DGMRPHBWSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H28O18/c28-6-13-15(32)17(34)20(37)26(43-13)41-8-4-11(31)14-12(5-8)42-22(7-1-2-9(29)10(30)3-7)23(16(14)33)44-27-21(38)18(35)19(36)24(45-27)25(39)40/h1-5,13,15,17-21,24,26-32,34-38H,6H2,(H,39,40)/t13-,15-,17+,18+,19+,20-,21-,24+,26-,27-/m1/s1 (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 640.13 101005581 BXGC0019193 Excisanin C C20H30O4 NAXAHKFDLHFVHY-YNDYFHGHSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)C InChI=1S/C20H30O4/c1-11-12-5-6-13-19(3)8-4-7-18(2,10-21)14(19)9-15(22)20(13,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13-,14+,15+,17+,18+,19-,20-/m0/s1 334.21 15011613 CHEMBL253559 BXGC0019194 Aristophenone A C33H42O6 ZWAKZDYMQXZEGP-UMJMCJBLSA-N CC(=CC[C@]12C[C@@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)C InChI=1S/C33H42O6/c1-19(2)9-11-23-18-32(15-13-20(3)4)28(37)26(27(36)22-10-12-24(34)25(35)17-22)29(38)33(30(32)39,31(23,7)8)16-14-21(5)6/h9-10,12-14,17,23,34-35,37H,11,15-16,18H2,1-8H3/t23-,32+,33-/m1/s1 534.3 CHEMBL516196 BXGC0019195 Bufoserotonin B C18H24N2O4 NZWISQWABLGNAE-UHFFFAOYSA-N OC(=O)CCCCCCC(=NCCc1c[nH]c2c1cc(O)cc2)O InChI=1S/C18H24N2O4/c21-14-7-8-16-15(11-14)13(12-20-16)9-10-19-17(22)5-3-1-2-4-6-18(23)24/h7-8,11-12,20-21H,1-6,9-10H2,(H,19,22)(H,23,24) 8-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-8-oxooctanoic acid 332.17 101460861 BXGC0019196 Leiocarposide C27H34O16 WQQJTVODGXZMHF-PBXMLLMZSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(O)ccc(c2OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22+,23-,26-,27-/m1/s1 [2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 614.18 9986257 BXGC0019197 3beta,22S-dihydroxytirucalla-7,24-dien-23-one C30H48O3 VLJVSIPTYGANIN-YWCQBWSOSA-N CC(=CC(=O)[C@H]([C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)O)C InChI=1S/C30H48O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,17,19-21,24-26,32-33H,10-16H2,1-8H3/t19-,20+,21+,24+,25+,26+,28-,29+,30-/m1/s1 (5S,6R)-5-hydroxy-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-one 456.36 56666806 CHEMBL1835432 BXGC0019198 n.a C10H10O4 OYNVCZYCJBELMQ-YFKPBYRVSA-N C[C@@H]1OC(=O)c2c(C1)c(O)ccc2O InChI=1S/C10H10O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,11-12H,4H2,1H3/t5-/m0/s1 194.06 131020789 BXGC0019199 15-Epi-Danshenol-A C21H20O4 WQYKPUPMMFGHQW-GTJPDFRWSA-N CC(=O)C[C@@]1(O)C(=O)C2=C(c3c1c1cccc(c1cc3)C)OC[C@H]2C InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21+/m1/s1 (1S,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one 336.14 102004790 BXGC0019200 ginsenoside Rg5 C42H70O12 NJUXRKMKOFXMRX-SSDVNMTOSA-N OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3/C(=C/CC=C(C)C)/C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+ 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 766.49 102594524 BXGC0019201 Homofukinolide C25H34O6 SRBBDMVRDLLMJD-FGWCDJEDSA-N C/C=C(\C(=O)OC1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)/C(=C\C)/C)[C@@]1(C2)C(=C)COC1=O)C)C)/C InChI=1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8-,15-9-/t16-,18?,19+,20+,24+,25+/m0/s1 [(2R,3R,3aR,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate 430.24 5318080 BXGC0019202 n.a C20H34O3 PEYLCIOJTXPIEV-FXRFXEHHSA-N OC[C@]1(C)CCC[C@@H]2C1=CC[C@@H]([C@@]2(C)CC[C@H](CC(=O)O)C)C InChI=1S/C20H34O3/c1-14(12-18(22)23)9-11-20(4)15(2)7-8-16-17(20)6-5-10-19(16,3)13-21/h8,14-15,17,21H,5-7,9-13H2,1-4H3,(H,22,23)/t14-,15+,17-,19+,20-/m1/s1 322.25 BXGC0019203 2-methoxy-1,3,6-trihydroxyanthraquinone C15H10O6 XUHCTZUMZGBPRV-UHFFFAOYSA-N COc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1)O InChI=1S/C15H10O6/c1-21-15-10(17)5-9-11(14(15)20)13(19)7-3-2-6(16)4-8(7)12(9)18/h2-5,16-17,20H,1H3 1,3,6-trihydroxy-2-methoxyanthracene-9,10-dione 286.05 11659239 CHEMBL251908 BXGC0019204 Serratol C20H34O ZVWXZFYWLABNOW-RZAIGMNLSA-N C/C/1=C/C[C@@](O)(CC/C(=C/CC/C(=C/CC1)/C)/C)C(C)C InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12-,19-11+/t20-/m1/s1 (1S,3Z,7E,11E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol 290.26 71312555 BXGC0019205 fibralactone C20H20O7 XUFRUKAPNGPYSR-TZGNGTQESA-N O=C1O[C@H](C[C@@]2(C1=CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 InChI=1S/C20H20O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h3-4,6,8,11-15,23H,5,7H2,1-2H3/t11-,12-,13+,14+,15+,18-,19-,20+/m1/s1 372.12 21626387 CHEMBL485387 BXGC0019206 Safynol C13H12O2 GVCJUCQUVWZELI-BJGIVKRHSA-N C/C=C/C#CC#CC#C/C=C/[C@@H](CO)O InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m0/s1 (2S,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol 200.08 5281155 BXGC0019207 n.a C25H28N6O5S2 ARCFFCLBNNIVPM-MKBBDKNLSA-N C[C@H]1N=C(O)c2csc(n2)[C@@H](C)N=C(O)[C@@H](N=C([C@@H](N=C(c2nc1sc2)O)Cc1ccccc1)O)[C@H](O)C InChI=1S/C25H28N6O5S2/c1-12-24-30-18(11-38-24)22(35)28-16(9-15-7-5-4-6-8-15)20(33)31-19(14(3)32)23(36)27-13(2)25-29-17(10-37-25)21(34)26-12/h4-8,10-14,16,19,32H,9H2,1-3H3,(H,26,34)(H,27,36)(H,28,35)(H,31,33)/t12-,13-,14-,16+,19+/m1/s1 556.16 BXGC0019208 (S)-(+)-5-Methyl-1-heptanol C8H18O KFARNLMRENFOHE-QMMMGPOBSA-N OCCCC[C@H](CC)C InChI=1S/C8H18O/c1-3-8(2)6-4-5-7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1 (5S)-5-methylheptan-1-ol 130.14 13218084 BXGC0019209 Evodiamide C19H21N3O KDRYLUSBBOOWIC-UHFFFAOYSA-N CNc1ccccc1C(=O)N(CCc1c[nH]c2c1cccc2)C InChI=1S/C19H21N3O/c1-20-17-9-5-4-8-16(17)19(23)22(2)12-11-14-13-21-18-10-6-3-7-15(14)18/h3-10,13,20-21H,11-12H2,1-2H3 N-[2-(1H-indol-3-yl)ethyl]-N-methyl-2-(methylamino)benzamide 307.17 189454 BXGC0019210 viridinol C21H30O4 QXZHEHCNJCJSDX-JBZDTAIVSA-N COC1=C(C(C)C)C(=O)C(=C2C1=C[C@H](O)[C@@H]1[C@]2(C)CCCC1(C)C)O InChI=1S/C21H30O4/c1-11(2)14-16(23)17(24)15-12(18(14)25-6)10-13(22)19-20(3,4)8-7-9-21(15,19)5/h10-11,13,19,22,24H,7-9H2,1-6H3/t13-,19-,21+/m0/s1 (4bS,8aS,9S)-4,9-dihydroxy-1-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-one 346.21 102005791 BXGC0019211 Egenine C20H19NO6 YMHFBUOKLSWOQF-NSHGMRRFSA-N CN1CCc2c([C@H]1[C@@H]1O[C@@H](c3c1ccc1c3OCO1)O)cc1c(c2)OCO1 InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3/t17-,18+,20-/m0/s1 (6R,8S)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-ol 369.12 189685 BXGC0019212 n.a C15H21NO6 OKFIHTSZDXUGQB-JMUNMBIQSA-N OC(=O)C[C@H]1[C@@H](CN[C@@H]1C(=O)O)C(=C)CC/C=C(/C(=O)O)\C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h5,10-11,13,16H,1,3-4,6-7H2,2H3,(H,17,18)(H,19,20)(H,21,22)/b9-5+/t10-,11-,13-/m0/s1 311.14 BXGC0019213 FT-0770657 C19H34 HTNCYKZTYXSRHL-ZUQJMZMUSA-N CC([C@H]1CC[C@@H]2[C@H](C1)CC[C@H]1[C@]2(C)CCC[C@@H]1C)C InChI=1S/C19H34/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h13-18H,5-12H2,1-4H3/t14-,15-,16-,17+,18+,19-/m0/s1 262.27 131707726 BXGC0019214 RA XII C46H58N6O14 UYXWCWJRGWWTGU-BZILMZMLSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H](C3)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)OC)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H58N6O14/c1-23-40(57)48-24(2)43(60)50(4)31(18-26-8-13-29(63-7)14-9-26)42(59)49-25(3)44(61)52(6)33-19-27-10-15-30(16-11-27)64-35-21-28(20-32(41(58)47-23)51(5)45(33)62)12-17-34(35)65-46-39(56)38(55)37(54)36(22-53)66-46/h8-17,21,23-25,31-33,36-39 918.4 10373581 CHEMBL1288990 BXGC0019215 12-Epinapelline C22H33NO3 AZAZKLKDEOMJBJ-NQGVWTFRSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4C[C@H]([C@H](C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1 359.25 101604994 BXGC0019216 Eicosanyl caffeate C29H48O4 LTSJTDDQUOUKJT-XTQSDGFTSA-N CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3/b23-21+ icosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 460.36 5320238 BXGC0019217 Feddeiketone B C11H14O5 GEBWXMCCQWXQLP-UHFFFAOYSA-N OCCC(=O)c1cc(O)c(c(c1)OC)OC InChI=1S/C11H14O5/c1-15-10-6-7(8(13)3-4-12)5-9(14)11(10)16-2/h5-6,12,14H,3-4H2,1-2H3 3-hydroxy-1-(3-hydroxy-4,5-dimethoxyphenyl)propan-1-one 226.08 57409879 BXGC0019218 (24S)-24-Methyl-5alpha-lanosta-9(11),25-dien-3beta-ol C31H52O BCONSRYNVDIUFV-JXNRKHPBSA-N CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,21-23,25-27,32H,1,10-14,16-19H2,2-9H3/t21-,22+,23+,25+,26-,27-,29+,30+,31-/m0/s1 (3S,5R,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 440.4 101630502 BXGC0019219 Hernandezine C39H44N2O7 FUZMQNZACIFDBL-ZSXSBBPPSA-N COc1ccc2cc1Oc1ccc(cc1)CC1N(C)CCc3c1cc(Oc1c4[C@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3 InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29?,30-/m0/s1 652.31 362567 BXGC0019220 Sophorapterocarpan A C20H20O4 AZLNYSCXKUKIRV-JXFKEZNVSA-N CC(=CCc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1ccc(c2)O)C InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-16-10-23-18-8-13(21)5-6-14(18)20(16)24-19(15)9-17(12)22/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1 (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 324.14 14017299 50311584 CHEMBL1088321 BXGC0019221 Terpecurcumin M C36H44O6 NWEYCPRNIYPLIB-YCIFWMGRSA-N COc1cc(ccc1O)[C@@H]1C2C[C@@H](C([C@H]1C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)C=C2C)C(CCC=C(C)C)C InChI=1S/C36H44O6/c1-21(2)8-7-9-22(3)27-20-28-23(4)16-29(27)36(35(28)25-12-15-31(39)34(18-25)42-6)32(40)19-26(37)13-10-24-11-14-30(38)33(17-24)41-5/h8,10-19,22,27-29,35-39H,7,9,20H2,1-6H3/b13-10+,26-19-/t22?,27-,28?,29?,35-,36+/m1/s1 (2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(5R,6R,8R)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-8-(6-methylhept-5-en-2-yl)-5-bicyclo[2.2.2]oct-2-enyl]penta-2,4-dien-1-one 572.31 102230689 BXGC0019222 Kusulactone C25H34O9 LTHDJUORLSBEHK-ZMEPOQGGSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC(=O)C)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)OC(=O)C InChI=1S/C25H34O9/c1-11-8-15(31-7)21(30)23(4)14(11)9-17-24(5)16(10-18(28)33-17)25(6,34-13(3)27)22(32-12(2)26)19(29)20(23)24/h8,11,14,16-17,19-20,22,29H,9-10H2,1-7H3/t11-,14+,16-,17-,19+,20-,22-,23+,24-,25+/m1/s1 478.22 102073915 BXGC0019223 (2Z)-2-[3-[(2E)-2-(3-oxo-1H-indol-2-ylidene)indol-3-yl]indol-2-ylidene]-1H-indol-3-one C32H18N4O2 KQRSGRCNDVKDRJ-JOKXDOCYSA-N O=C1c2ccccc2N/C/1=C\1/N=c2c(=C1C1=c3ccccc3=N/C/1=C/1\Nc3c(C1=O)cccc3)cccc2 InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,35-36H/b29-27-,30-28+ (2Z)-2-[3-[(2E)-2-(3-oxo-1H-indol-2-ylidene)indol-3-yl]indol-2-ylidene]-1H-indol-3-one 490.14 11225588 BXGC0019224 Acetic acid, 3-hydroxy-6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl ester C17H26O3 JXXVHTJIXXYVGO-UHFFFAOYSA-N CC(=O)OC1CC2(C)CCC(CC2=C(C1O)C)C(=C)C InChI=1S/C17H26O3/c1-10(2)13-6-7-17(5)9-15(20-12(4)18)16(19)11(3)14(17)8-13/h13,15-16,19H,1,6-9H2,2-5H3 (3-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate 278.19 540542 BXGC0019225 (S)-3,7-Dihydroxychroman-4-One C9H8O4 GLPDBGACWOZVNL-ZETCQYMHSA-N Oc1ccc2c(c1)OC[C@@H](C2=O)O InChI=1S/C9H8O4/c10-5-1-2-6-8(3-5)13-4-7(11)9(6)12/h1-3,7,10-11H,4H2/t7-/m0/s1 (3S)-3,7-dihydroxy-2,3-dihydrochromen-4-one 180.04 53493060 CHEMBL1916183 BXGC0019226 (+)-Conocarpan C18H18O2 GXJSAHXNLJFDPO-CGBXWHSCSA-N C/C=C/c1ccc2c(c1)[C@@H](C)[C@@H](O2)c1ccc(cc1)O InChI=1S/C18H18O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-12,18-19H,1-2H3/b4-3+/t12-,18-/m1/s1 4-[(2R,3R)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol 266.13 10999992 50391886 CHEMBL2147421 BXGC0019227 n.a C28H46O BTCAEOLDEYPGGE-ZBGCTSDRSA-N O[C@@H]1CC[C@@]2([C@H](C1)CC=C1[C@H]2CC[C@@]2([C@H]1CC[C@H]2[C@@H](CCC(=C)C(C)C)C)C)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22-,24+,25+,26-,27-,28+/m1/s1 398.35 BXGC0019228 herbertene C15H22 BBZBREYBGRYINI-OAHLLOKOSA-N Cc1cccc(c1)[C@@]1(C)CCCC1(C)C InChI=1S/C15H22/c1-12-7-5-8-13(11-12)15(4)10-6-9-14(15,2)3/h5,7-8,11H,6,9-10H2,1-4H3/t15-/m1/s1 1-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]benzene 202.17 10910593 BXGC0019229 n.a C17H15NO4 XWZBLZPLPZOXQV-QGZVFWFLSA-N COc1cc2ccnc(c2cc1O)[C@@H](c1ccc(cc1)O)O InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m1/s1 297.1 BXGC0019230 Cinchonine C19H22N2O KMPWYEUPVWOPIM-QAMTZSDWSA-N C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1 (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol 294.17 90454 50370411 CHEMBL588619 BXGC0019231 O-Methoxycapillen C13H12O AWBXMNYCXOZEMM-UHFFFAOYSA-N CC#CC#CCc1ccccc1OC InChI=1S/C13H12O/c1-3-4-5-6-9-12-10-7-8-11-13(12)14-2/h7-8,10-11H,9H2,1-2H3 1-hexa-2,4-diynyl-2-methoxybenzene 184.09 5319414 BXGC0019232 alpha-solamargine C45H73NO16 QCTMYNGDIBTNSK-QOYYGLBOSA-N OCC1OC(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CN3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1 883.49 255983 CHEMBL1967295 BXGC0019233 n.a C26H34O12 LDDSFQCOUIDFIZ-QNZSMBICSA-N OC[C@@H]1[C@H](OC[C@H]1[C@@H](c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)c1ccc(c(c1)OC)O InChI=1S/C26H34O12/c1-34-18-8-13(3-5-16(18)29)25-14(9-27)15(11-36-25)21(30)12-4-6-17(19(7-12)35-2)37-26-24(33)23(32)22(31)20(10-28)38-26/h3-8,14-15,20-33H,9-11H2,1-2H3/t14-,15+,20+,21+,22+,23-,24+,25+,26+/m0/s1 538.21 BXGC0019234 n.a C22H34O6 KPSMZNLLIYQFGY-ZRXDJBMGSA-N C/C=C(/C(=O)O[C@@H]1/C(=C/CC[C@@]2([C@@H]([C@H]([C@H]([C@@H]1O)C(C)C)OC(=O)C)O2)C)/C)\C InChI=1S/C22H34O6/c1-8-13(4)21(25)27-18-14(5)10-9-11-22(7)20(28-22)19(26-15(6)23)16(12(2)3)17(18)24/h8,10,12,16-20,24H,9,11H2,1-7H3/b13-8+,14-10+/t16-,17-,18+,19-,20+,22+/m0/s1 394.24 BXGC0019235 12-Hydroxyrotenone C24H24O6 VLRBQHKOZYBRDR-MEKIYTOJSA-N COc1cc2c(cc1OC)CC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C InChI=1S/C24H24O6/c1-12(2)18-10-15-17(29-18)7-6-14-22(15)30-21-8-5-13-9-19(27-3)20(28-4)11-16(13)24(21,26)23(14)25/h6-7,9,11,18,21,26H,1,5,8,10H2,2-4H3/t18-,21-,24-/m1/s1 408.16 11851283 CHEMBL518298 BXGC0019236 Arjunglucoside II C36H58O10 CJHYKSSBQRABTM-XJWBRSAFSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(43)33(4,18-38)23(32)9-10-35(24,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 650.4 52951052 CHEMBL3907306 BXGC0019237 n.a C17H13NO3 MSCYPDAELCIJKB-GFCCVEGCSA-N OC1=N[C@@H]2Cc3ccccc3c3c2c(C1)cc1c3OCO1 InChI=1S/C17H13NO3/c19-14-7-10-6-13-17(21-8-20-13)16-11-4-2-1-3-9(11)5-12(18-14)15(10)16/h1-4,6,12H,5,7-8H2,(H,18,19)/t12-/m1/s1 279.09 BXGC0019238 n.a C26H28O14 SVQKJHRWPYLYKM-IFHXNFKFSA-N OC[C@]1(O)CO[C@@H]([C@H]1O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(cc1)O InChI=1S/C26H28O14/c1-10-17(30)19(32)20(33)24(37-10)38-13-6-14(29)16-15(7-13)39-21(11-2-4-12(28)5-3-11)22(18(16)31)40-25-23(34)26(35,8-27)9-36-25/h2-7,10,17,19-20,23-25,27-30,32-35H,8-9H2,1H3/t10-,17-,19+,20+,23+,24-,25+,26-/m0/s1 3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 564.15 25067849 50359315 CHEMBL1929194 BXGC0019239 DULCISXANTHONE B C34H42O6 UFSZVMQWXGMGET-HOFJZWJUSA-N COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1C/C=C(/CCC=C(C)C)\C)O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C34H42O6/c1-20(2)10-8-12-22(5)14-16-24-27(39-7)19-29-31(33(24)37)34(38)30-25(32(36)26(35)18-28(30)40-29)17-15-23(6)13-9-11-21(3)4/h10-11,14-15,18-19,35-37H,8-9,12-13,16-17H2,1-7H3/b22-14+,23-15+ 1,7-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,8-trihydroxy-6-methoxyxanthen-9-one 546.3 49798966 CHEMBL1171855 BXGC0019240 Grandifloroside C25H30O13 ZPEFYJBGAZLAKK-IBKSRVHKSA-N C=C[C@H]1[C@@H](OC=C([C@H]1CCOC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H30O13/c1-2-13-14(7-8-35-19(29)6-4-12-3-5-16(27)17(28)9-12)15(23(33)34)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h2-6,9,11,13-14,18,20-22,24-28,30-32H,1,7-8,10H2,(H,33,34)/b6-4+/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1 (2S,3R,4S)-4-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyethyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid 538.17 20056012 BXGC0019241 n.a C32H34N2O6 IEIIDTPGDULIBF-SFOWLQBLSA-N O=C([C@@H]1C=C[C@@H]([C@H]([C@@H]1C=Cc1ccc2c(c1)OCO2)C(=O)N1CCCC1)c1ccc2c(c1)OCO2)N1CCCC1 InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2/t23-,24-,25-,30-/m1/s1 542.24 BXGC0019242 3-ethyltoluene C9H12 ZLCSFXXPPANWQY-UHFFFAOYSA-N CCc1cccc(c1)C InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3 1-ethyl-3-methylbenzene 120.09 12100 CHEMBL31274 BXGC0019243 2-(p-Hydroxybenzyl)-3-(m-methoxyphenethyl)5-methoxyphenol C23H24O4 AEHPFSANMZYPCC-UHFFFAOYSA-N COc1cc(CCc2cccc(c2)OC)c(c(c1)O)Cc1ccc(cc1)O InChI=1S/C23H24O4/c1-26-20-5-3-4-16(12-20)6-9-18-14-21(27-2)15-23(25)22(18)13-17-7-10-19(24)11-8-17/h3-5,7-8,10-12,14-15,24-25H,6,9,13H2,1-2H3 2-[(4-hydroxyphenyl)methyl]-5-methoxy-3-[2-(3-methoxyphenyl)ethyl]phenol 364.17 11428499 BXGC0019244 Avicennol Methyl Ether C21H24O5 DOXLEULKLKKQAR-PKNBQFBNSA-N COC(/C=C/c1c(OC)c2C=CC(Oc2c2c1oc(=O)cc2)(C)C)(C)C InChI=1S/C21H24O5/c1-20(2,24-6)11-9-14-17(23-5)15-10-12-21(3,4)26-19(15)13-7-8-16(22)25-18(13)14/h7-12H,1-6H3/b11-9+ 5-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]-2,2-dimethylpyrano[2,3-h]chromen-8-one 356.16 15118771 CHEMBL256113 BXGC0019245 (R)-butane-1,3-diol C4H10O2 PUPZLCDOIYMWBV-SCSAIBSYSA-N OCC[C@H](O)C InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1 (3R)-butane-1,3-diol 90.07 637497 BU4 BXGC0019246 Deltaline C27H41NO7 OWWYREKLGMILGW-JNAWDUEQSA-N CO[C@H]1C[C@@]23OCO[C@@]43[C@@H](OC(=O)C)[C@H]3C5([C@@H]6C[C@@H]1C([C@H]26)OC)[C@H]4N(CC)C[C@]3(C)CCC5OC InChI=1S/C27H41NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h15-23H,7-13H2,1-6H3/t15-,16+,17-,18?,19+,20?,21+,22-,23+,24-,25+,26?,27-/m0/s1 491.29 54607995 BXGC0019247 20S,21-epoxy-resibufogenin formate C25H32O6 CMYYMVGNLZUIOQ-PKLRSUGZSA-N O=CO[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2[C@@]12C=CC(=O)O[C@H]2O1)C)C InChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15+,16+,17-,18+,19-,21+,22+,23-,24-,25-/m1/s1 428.22 11026341 CHEMBL455361 BXGC0019248 n.a C15H20O3 TXXSOUFHWOHCLV-SDELVPRSSA-N C/C/1=C\[C@@H](O)C/C(=C/C[C@H]2[C@H](C1)OC(=O)C2=C)/C InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h4,7,12-14,16H,3,5-6,8H2,1-2H3/b9-4+,10-7+/t12-,13+,14-/m0/s1 248.14 BXGC0019249 7-Methoxyheptaphylline C19H19NO3 RJWKVZMWLOWCMX-UHFFFAOYSA-N O=Cc1cc2c(c(c1O)CC=C(C)C)[nH]c1c2ccc(c1)OC InChI=1S/C19H19NO3/c1-11(2)4-6-15-18-16(8-12(10-21)19(15)22)14-7-5-13(23-3)9-17(14)20-18/h4-5,7-10,20,22H,6H2,1-3H3 2-hydroxy-7-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde 309.14 189688 CHEMBL464275 BXGC0019250 2-Hexenylbutyl ether C10H20O LXDQSUZPIXBWIQ-BQYQJAHWSA-N CCCCOC/C=C/CCC InChI=1S/C10H20O/c1-3-5-7-8-10-11-9-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+ (E)-1-butoxyhex-2-ene 156.15 5364961 BXGC0019251 n.a C42H52O21 NKJJMKATLZNGPP-QXQHQTOYSA-N OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@H]([C@H]2O)OC(=O)C)O)OC(=O)C)c2ccc(cc2)OC)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C42H52O21/c1-16(2)7-12-22-25(59-41-31(51)30(50)28(48)26(14-43)60-41)13-23(46)27-29(49)38(35(61-36(22)27)20-8-10-21(54-6)11-9-20)63-42-33(53)39(34(17(3)56-42)57-18(4)44)62-40-32(52)37(58-19(5)45)24(47)15-55-40/h7-11,13,17,24,26,28,30-34,37,39-43,4 892.3 BXGC0019252 Pseudoephedrine C10H15NO.ClH BALXUFOVQVENIU-KXNXZCPBSA-N CN[C@H]([C@H](c1ccccc1)O)C.Cl InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1 hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;chloride 165.12 9581 CHEMBL1200724 BXGC0019253 Dehydrosasurealactone C15H20O2 ZNTHTBBAGNVESR-UHFFFAOYSA-N C=CC1(C)CCC2C(C1C(=C)C)OC(=O)C2=C InChI=1S/C15H20O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,11-13H,1-2,4,7-8H2,3,5H3 6-ethenyl-6-methyl-3-methylidene-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one 232.15 556920 BXGC0019254 n.a C29H50O3 LUFNWRXNCOUSCX-QZLGOQTBSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C[C@@]2([C@]1(C)CC[C@@H](C2)O)OO)C InChI=1S/C29H50O3/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(32-31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h13,17,19-26,30-31H,7-12,14-16,18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-/m1/s1 446.38 BXGC0019255 (2S)-2alpha-(3,5-Dimethoxy-4-hydroxyphenyl)-3beta-[6-O-[(E)-3-(3,5-dimethoxy-4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyloxymethyl]-4beta-(3,5-dimethoxy-4-hydroxybenzyl)tetrahydrofuran C39H48O17 MUMASVOACPGOAP-FAHWLZQFSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1CO[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C39H48O17/c1-47-24-10-19(11-25(48-2)32(24)41)7-8-31(40)53-18-30-35(44)36(45)37(46)39(56-30)55-17-23-22(9-20-12-26(49-3)33(42)27(13-20)50-4)16-54-38(23)21-14-28(51-5)34(43)29(15-21)52-6/h7-8,10-15,22-23,30,35-39,41-46H,9,16-18H2,1-6H3/b8-7+/t22-,2 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 788.29 102408532 BXGC0019256 7,9-Diacetyltaxayuntin C31H40O11 JVNBUTMHGUDQKH-WZSFEZERSA-N CC(=O)O[C@H]1C2[C@@](C)([C@@H](O)C[C@@H]3[C@]2(CO3)OC(=O)C)[C@H]([C@@H](C2=C([C@H](C[C@@]12C(O)(C)C)O)C)OC(=O)c1ccccc1)O InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(41-27(37)18-10-8-7-9-11-18)25(36)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25-,26-,29+,30-,31-/m0/s1 588.26 5316627 BXGC0019257 7-hydroxytryptanthrin C15H8N2O3 WOQXYBJCORZEEE-UHFFFAOYSA-N Oc1cccc2c1C(=O)c1n2c(=O)c2c(n1)cccc2 InChI=1S/C15H8N2O3/c18-11-7-3-6-10-12(11)13(19)14-16-9-5-2-1-4-8(9)15(20)17(10)14/h1-7,18H 264.05 24970644 CHEMBL452806 BXGC0019258 Tigogenin C27H44O3 GMBQZIIUCVWOCD-ZHOICQJYSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C(C2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17?,18+,19+,20-,21+,22+,23+,24?,25+,26+,27-/m1/s1 416.33 54740428 BXGC0019259 Polysorbate 80 C32H60O10 RGPBUVUVZKQNHD-MDZDMXLPSA-N OCCOC(C1OC(CC1OCCO)OCCO)COCCOC(=O)CCCCCCC/C=C/CCCCCCCC InChI=1S/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-27-29(39-22-19-34)32-28(38-21-18-33)26-31(42-32)41-23-20-35/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9+ 2-[2-[3,5-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate 604.42 5284448 BXGC0019260 physalin B C28H30O9 HVTFEHJSUSPQBK-BLPYFLSOSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3C3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28?/m0/s1 510.19 5488849 BXGC0019261 n.a C27H44O3 VPLTWAWMSJNNFM-AROKVSCJSA-N C[C@H]1CC[C@]2(OC1)O[C@@H]1[C@]([C@H]2C)(C)[C@H]2[C@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3)O InChI=1S/C27H44O3/c1-16-9-12-27(29-15-16)17(2)26(4)23-8-7-22-20(21(23)14-24(26)30-27)6-5-18-13-19(28)10-11-25(18,22)3/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22-,23+,24-,25-,26-,27-/m0/s1 416.33 BXGC0019262 Silveterpinolene C10H16 BXZMJUJBUSHRMV-UHFFFAOYSA-N CC1=CC(=C(C)C)CCC1 InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h7H,4-6H2,1-3H3 1-methyl-3-propan-2-ylidenecyclohexene 136.13 524200 BXGC0019263 Gypenoside LXV C41H70O13 MXJILEZIRHOUHD-IQXVEUJQSA-N OCC12CCC(C(C1CCC1(C2CC(O)C2C1(C)CCC2C(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(CCC=C(C)C)C)C)(C)C)O InChI=1S/C41H70O13/c1-21(2)9-8-13-40(7,54-36-34(50)32(48)31(47)25(53-36)19-52-35-33(49)30(46)24(44)18-51-35)22-10-14-39(6)29(22)23(43)17-27-38(39,5)15-11-26-37(3,4)28(45)12-16-41(26,27)20-42/h9,22-36,42-50H,8,10-20H2,1-7H3/t22?,23?,24-,25-,26?,27?,28?,29? (2S,3R,4S,5S,6R)-2-[2-[3,12-dihydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 770.48 11968543 BXGC0019264 Beesioside M C37H60O10 WLWKLTIIRAWGET-IINFLULLSA-N CC(=O)O[C@H]1[C@H](O)[C@@H]([C@@]2([C@]1(C)[C@@H]1CC[C@@H]3[C@@]4([C@@]1(CC2)C4)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)[C@]1(C)CCC(O1)C(O)(C)C InChI=1S/C37H60O10/c1-19(38)45-29-27(42)28(34(7)13-11-24(47-34)32(4,5)43)33(6)15-16-37-18-36(37)14-12-23(46-30-26(41)25(40)20(39)17-44-30)31(2,3)21(36)9-10-22(37)35(29,33)8/h20-30,39-43H,9-18H2,1-8H3/t20-,21+,22+,23+,24?,25+,26-,27-,28+,29+,30+,33-,34+,35 664.42 11966777 BXGC0019265 Deltonin C45H72O17 OLAMGHNQGZIWHZ-YIKYYZBWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1- 884.48 441884 CHEMBL2207416 BXGC0019266 n.a C25H28O7 VALTWXVTFHGVHS-XRZLUYHLSA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)/CC[C@H](C(=C)C)O InChI=1S/C25H28O7/c1-13(2)17(26)8-5-14(3)4-7-16-19(28)11-23-24(25(16)31)21(30)12-22(32-23)15-6-9-18(27)20(29)10-15/h4,6,9-11,17,22,26-29,31H,1,5,7-8,12H2,2-3H3/b14-4+/t17-,22+/m1/s1 440.18 BXGC0019267 6-Hydroxyapoatropine C17H21NO3 IZVZMPYXRCTCEG-UHFFFAOYSA-N OC1CC2N(C1CC(C2)OC(=O)C(=C)c1ccccc1)C InChI=1S/C17H21NO3/c1-11(12-6-4-3-5-7-12)17(20)21-14-8-13-9-16(19)15(10-14)18(13)2/h3-7,13-16,19H,1,8-10H2,2H3 (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate 287.15 91700478 BXGC0019268 Ophiopogon A C44H70O18 XEMVQWDHRXAQNR-NYZUASIVSA-N OC[C@H]1O[C@@H](OC2CCC3(C(=CCC4C3CCC3([C@@]4(O)CC4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C44H70O18/c1-19-8-13-43(56-17-19)21(3)44(54)28(62-43)15-42(53)25-7-6-22-14-23(9-11-40(22,4)24(25)10-12-41(42,44)5)58-39-36(61-38-34(52)32(50)29(47)20(2)57-38)35(31(49)27(16-45)59-39)60-37-33(51)30(48)26(46)18-55-37/h6,19-21,23-39,45-54H,7-18H2,1- 886.46 11968811 BXGC0019269 n.a C29H48O HCXVJBMSMIARIN-KUPQIHGYSA-N CC[C@@H](C(C)C)/C=C/[C@@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23-,24-,25-,26-,27+,28-,29-/m0/s1 412.37 BXGC0019270 (E)-1-(2,4-Dihydroxy-6-Methoxy-3-Methylphenyl)-3-Phenylprop-2-En-1-One C17H16O4 JUZVHLGKYJTCKP-CMDGGOBGSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1)O)C InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+ (E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one 284.1 11778601 CHEMBL1271362 BXGC0019271 5-[2(z)-heptadecenyl]resorcinol C23H38O2 BPEIRDYFAYZUNF-NXVVXOECSA-N CCCCCCCCCCCCCC/C=C\Cc1cc(O)cc(c1)O InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h15-16,18-20,24-25H,2-14,17H2,1H3/b16-15- 346.29 126457709 BXGC0019272 n.a C32H48O9 JLPDBLFIVFSOCC-WBDODDFWSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22+,23-,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 576.33 BXGC0019273 Glabrol C25H28O4 CUFAXDWQDQQKFF-DEOSSOPVSA-N CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1 (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 392.2 11596309 69609 CHEMBL462721 BXGC0019274 Mexogenin C27H42O5 PBLXVDNSLUFVHF-GCTKCPTCSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2=O)(C)C[C@@H]([C@@H](C3)O)O)C InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,24+,25+,26-,27-/m1/s1 446.3 10575379 BXGC0019275 (+)-Acetylfawcettine C20H31NO4 DTMAAKPCEFYPNL-PBDISUCTSA-N CC(=O)O[C@@H]1[C@@H](C)C[C@]23[C@H]4[C@H]1C[C@H]([C@H]3CCCN2CCC4)OC(=O)C InChI=1S/C20H31NO4/c1-12-11-20-16-6-4-8-21(20)9-5-7-17(20)18(24-13(2)22)10-15(16)19(12)25-14(3)23/h12,15-19H,4-11H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m0/s1 349.23 101500246 BXGC0019276 Dahurinol C30H48O5 TVFYDIBVHPZYML-PIHBKODKSA-N C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@@]1(C)CC[C@@]34[C@H]([C@@]1(C2=O)C)CC[C@@H]1[C@]4(C3)CC[C@@H](C1(C)C)O)[C@H](C(O)(C)C)O InChI=1S/C30H48O5/c1-16-14-17(23(32)26(4,5)34)35-22-21(16)27(6)12-13-30-15-29(30)11-10-20(31)25(2,3)18(29)8-9-19(30)28(27,7)24(22)33/h16-23,31-32,34H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21+,22-,23-,27-,28-,29-,30+/m1/s1 488.35 71448947 BXGC0019277 n.a C21H32O4 PWYIITFCWUJCMR-DDZXFPHNSA-N CC(=O)OC[C@H]1CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC/C(=C/C(=O)O)/C)C InChI=1S/C21H32O4/c1-14(12-20(23)24)7-9-18-15(2)8-10-19-17(13-25-16(3)22)6-5-11-21(18,19)4/h12,17-19H,2,5-11,13H2,1,3-4H3,(H,23,24)/b14-12+/t17-,18+,19+,21-/m1/s1 348.23 BXGC0019278 Sapindoside C C52H84O21 BECKQSNYULYJHB-RBLWTFERSA-N OC[C@@]1(C)[C@H](CC[C@]2(C1CC[C@@]1(C2CC=C2C1(C)CC[C@@]1(C2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51) (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2, 1044.55 6325966 BXGC0019279 n.a C20H26O5 WANVZANRAOPTSG-LNOSRVOCSA-N C/C=C(\C(=O)O[C@H]1C[C@H](C)[C@@H]2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)/C InChI=1S/C20H26O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,11-12,14-18H,8H2,1-5H3/b9-6-/t11-,12-,14-,15-,16-,17+,18+/m0/s1 346.18 BXGC0019280 7-Hydroxystigmasterol C29H48O2 DPNNWDOFSGOYEK-QAGXDWCTSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26?,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 428.37 101704480 BXGC0019281 5,7,3',5'-Tetrahydroxyflavanonol-3-O-beta-D-glucoside C21H22O12 SYVIYLGTLKEZQK-UOAGQJRXSA-N OC[C@H]1O[C@@H](OC2C(Oc3c(C2=O)c(O)cc(c3)O)c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-10(25)5-12(14)31-19(20)7-1-8(23)3-9(24)2-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19?,20?,21+/m1/s1 2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 466.11 11968983 BXGC0019282 n.a C21H32O3 AXVHMYNDGVQIQD-VPDOHAQZSA-N CO[C@@H]1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8+/t16-,17-,18+,21+/m0/s1 332.24 124708160 BXGC0019283 Linalooldioxyd C10H18O3 WNUGGHMAJKRDQE-UHFFFAOYSA-N CC1(C)OC1CCC(C1CO1)(O)C InChI=1S/C10H18O3/c1-9(2)7(13-9)4-5-10(3,11)8-6-12-8/h7-8,11H,4-6H2,1-3H3 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol 186.13 537453 BXGC0019284 methylsuccinic acid C5H8O4 WXUAQHNMJWJLTG-UHFFFAOYSA-N OC(=O)CC(C(=O)O)C InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) 2-methylbutanedioic acid 132.04 10349 85472 BXGC0019285 (Z)-.alpha.-Santalol C16H26O UWSUGXFVYBVFDX-YHYXMXQVSA-N OC/C(=C\CCC(C1C2CC3C1(C)C3C2)C)/C InChI=1S/C16H26O/c1-10(9-17)5-4-6-11(2)15-12-7-13-14(8-12)16(13,15)3/h5,11-15,17H,4,6-9H2,1-3H3/b10-5- (Z)-2-methyl-6-(2-methyl-1,3,4,5,6,7-hexahydrotricyclo[2.2.1.0^{2,6}]heptan-3-yl)hept-2-en-1-ol 234.2 5352146 BXGC0019286 Leucovorin C20H23N7O7 VVIAGPKUTFNRDU-UHFFFAOYSA-N O=CN1C(CNc2ccc(cc2)C(=O)NC(C(=O)O)CCC(=O)O)CNc2c1c(O)nc(=N)[nH]2 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32) 2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 473.17 135402009 50039121 CHEMBL69905 BXGC0019287 Amphicoside C23H28O13 AKNILCMFRRDTEY-UTPSRAKLSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=CC3C2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10?,13-,14?,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1 [(1aS,2S,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxy-3-methoxybenzoate 512.15 101306913 BXGC0019288 (22E)-5alpha,9alpha-Epidioxyergosta-7,22-diene-3beta,6beta-diol C28H44O4 XCRHWCBOUDKLGM-IUMXJWHTSA-N O[C@H]1CC[C@]2([C@@]3(C1)OO[C@]12CC[C@]2([C@H](C1=C[C@H]3O)CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24+,25+,26+,27+,28-/m0/s1 444.32 10789469 BXGC0019289 n.a C30H39ClN2O8 VIMVAIVZDDHRDJ-ZTTOAXQJSA-N COC(=O)[C@@H](CN=C([C@H](Cc1ccc(c(c1)Cl)OC)N=C(/C=C/C[C@@H]([C@@H]([C@H]([C@H](c1ccccc1)O)O)C)O)O)O)C InChI=1S/C30H39ClN2O8/c1-18(30(39)41-4)17-32-29(38)23(16-20-13-14-25(40-3)22(31)15-20)33-26(35)12-8-11-24(34)19(2)27(36)28(37)21-9-6-5-7-10-21/h5-10,12-15,18-19,23-24,27-28,34,36-37H,11,16-17H2,1-4H3,(H,32,38)(H,33,35)/b12-8+/t18-,19+,23+,24+,27-,28+/m1/s methyl (2R)-3-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoyl]amino]-2-methylpropanoate 590.24 9985876 BXGC0019290 Thujyl acetate C12H20O2 RYMWIDNPMDLHRP-UHFFFAOYSA-N CC(=O)OC1CC2(C(C1C)C2)C(C)C InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3 (4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl) acetate 196.15 524251 BXGC0019291 (S)-3',5-Dihydroxy-4'-methoxy-7-[2-O,6-O-di(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]flavanone C34H44O19 LMWHBZYEUQWDBE-WDBBAESJSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C34H44O19/c1-11-23(38)26(41)29(44)32(48-11)47-10-21-25(40)28(43)31(53-33-30(45)27(42)24(39)12(2)49-33)34(52-21)50-14-7-16(36)22-17(37)9-19(51-20(22)8-14)13-4-5-18(46-3)15(35)6-13/h4-8,11-12,19,21,23-36,38-45H,9-10H2,1-3H3/t11-,12-,19-,21+,23-,24- (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 756.25 102316658 BXGC0019292 Lincomolide B C17H26O3 ZOHSBTYPSYCTIC-WPDDIUJQSA-N C#CCCCCCCCCC/C=C\1/C(=O)O[C@H]([C@H]1O)C InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,13-14,16,18H,4-12H2,2H3/b15-13+/t14-,16+/m0/s1 (3E,4S,5S)-3-dodec-11-ynylidene-4-hydroxy-5-methyloxolan-2-one 278.19 11778320 CHEMBL509648 BXGC0019293 Norethynodrel C20H26O2 ICTXHFFSOAJUMG-SLHNCBLASA-N C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2 InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 (8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one 298.19 6231 DB09371 50410507 CHEMBL1387 BXGC0019294 n.a C22H36O3 CZUWIMDOXXXJRE-SHPISUKRSA-N O[C@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@H](CC/C(=C/COC(=O)C)/C)C(=CC2)C InChI=1S/C22H36O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h8,11,18-20,24H,7,9-10,12-14H2,1-6H3/b15-11+/t18-,19+,20+,22-/m0/s1 348.27 BXGC0019295 n.a C15H22O5 LWSOHBJCUUXYPK-BQEVQKMQSA-N OO[C@@H]1CC/C(=C/[C@@H]2[C@@H]([C@H](CC1=C)O)[C@H](C)C(=O)O2)/C InChI=1S/C15H22O5/c1-8-4-5-12(20-18)9(2)7-11(16)14-10(3)15(17)19-13(14)6-8/h6,10-14,16,18H,2,4-5,7H2,1,3H3/b8-6+/t10-,11-,12+,13+,14+/m0/s1 282.15 BXGC0019296 n.a C25H40O3 CCWRAFQAZPWQJU-PORHJESSSA-N C[C@@H]1CC[C@H]2[C@@H](C)CC[C@]32[C@]([C@@]2([C@@H]1C[C@@]1(C)CC(=O)[C@@H]([C@@H]1C2)C(C)C)O)(C)O3 InChI=1S/C25H40O3/c1-14(2)21-19-12-24(27)18(11-22(19,5)13-20(21)26)15(3)7-8-17-16(4)9-10-25(17)23(24,6)28-25/h14-19,21,27H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,21-,22+,23-,24-,25+/m1/s1 388.3 10548340 BXGC0019297 praecansone B C22H22O5 TUJSKSRZFNAELN-VBKFSLOCSA-N COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C(/c1ccccc1)\O)OC InChI=1S/C22H22O5/c1-22(2)11-10-15-18(27-22)13-19(25-3)20(21(15)26-4)17(24)12-16(23)14-8-6-5-7-9-14/h5-13,23H,1-4H3/b16-12- (Z)-1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxy-3-phenylprop-2-en-1-one 366.15 10090306 CHEMBL509929 BXGC0019298 Excisanin E C22H32O7 QNBPQARBGWXVMH-AWQMTSQZSA-N OC[C@@]12[C@@H](O)CC[C@]([C@H]1C[C@H]([C@]13[C@H]2CC[C@H]([C@H]1O)C(=C)C3=O)O)(C)COC(=O)C InChI=1S/C22H32O7/c1-11-13-4-5-14-21(9-23)15(8-17(26)22(14,18(11)27)19(13)28)20(3,7-6-16(21)25)10-29-12(2)24/h13-17,19,23,25-26,28H,1,4-10H2,2-3H3/t13-,14-,15+,16-,17+,19+,20+,21-,22-/m0/s1 408.21 101712256 BXGC0019299 ailanthinone C25H34O9 GCIFFNDSOLTCAI-AHNVAMEOSA-N CCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)C([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)C InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25?/m1/s1 478.22 5458457 BXGC0019300 4'-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-2'-hydroxy-3',6'-dimethoxy-alpha,beta-dihydrochalcone C29H38O15 HIBKUVNPLDZFLK-YHRQVHEKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)c(c(c3OC)O)C(=O)CCc3ccccc3)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O15/c1-39-15-10-16(27(40-2)22(34)19(15)14(31)9-8-13-6-4-3-5-7-13)42-29-26(38)24(36)21(33)18(44-29)12-41-28-25(37)23(35)20(32)17(11-30)43-28/h3-7,10,17-18,20-21,23-26,28-30,32-38H,8-9,11-12H2,1-2H3/t17-,18-,20-,21-,23+,24+,25-,26-,28-,29-/m1 1-[2-hydroxy-3,6-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-phenylpropan-1-one 626.22 10699171 CHEMBL447130 BXGC0019301 cis-3-Octadecene C18H36 OCKCCFAPMYQFLZ-ALCCZGGFSA-N CCCCCCCCCCCCCC/C=C\CC InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-18H2,1-2H3/b7-5- (Z)-octadec-3-ene 252.28 5352227 BXGC0019302 (+)-17-Oxocycloprotobuxine C23H37NO NTMZGMLZXHMVHC-HHBZDXFNSA-N CN[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CCC2=O)C InChI=1S/C23H37NO/c1-19(2)15-6-7-16-20(3)10-9-18(25)21(20,4)12-13-23(16)14-22(15,23)11-8-17(19)24-5/h15-17,24H,6-14H2,1-5H3/t15-,16-,17-,20-,21+,22+,23-/m0/s1 343.29 10736179 CHEMBL492177 BXGC0019303 2-piperidone C5H9NO XUWHAWMETYGRKB-UHFFFAOYSA-N OC1=NCCCC1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) piperidin-2-one 99.07 12665 V1L CHEMBL12193 BXGC0019304 Gleditsioside F C94H148O42 SPNABJPYMDPVLN-YVBIBDAJSA-N C=C[C@](CC/C=C(/C(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3O)O)O) InChI=1S/C94H148O42/c1-16-89(11,117)26-18-20-40(3)76(114)130-72-56(100)42(5)125-84(75(72)131-77(115)41(4)21-19-27-90(12,118)17-2)124-39-51-61(105)63(107)74(135-81-68(112)64(108)70(43(6)126-81)132-80-69(113)71(49(98)37-121-80)133-78-65(109)57(101)46(95)34- [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2 1948.94 10725268 BXGC0019305 4,5-Dibromopyrrole-2-Carbamide C5H4Br2N2O VTWHNVAKXBNGFV-UHFFFAOYSA-N Brc1[nH]c(cc1Br)C(=O)N InChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10) 4,5-dibromo-1H-pyrrole-2-carboxamide 265.87 14056555 50108773 CHEMBL356164 BXGC0019306 n.a C46H74O16 IAGSHEHQJJTLLR-WGMVSICRSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H 882.5 BXGC0019307 Isochesnatin C27H26O18 ADKKRTUFQLTGBL-NVHGRHHQSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(cc2O)COC(=O)c2cc(O)c(cc2Oc2c(cc(c(c2O)O)O)C(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H26O18/c28-6-17-19(35)20(36)22(38)27(44-17)45-24-14(32)1-8(2-15(24)33)7-42-26(41)9-3-11(29)12(30)5-16(9)43-23-10(25(39)40)4-13(31)18(34)21(23)37/h1-5,17,19-20,22,27-38H,6-7H2,(H,39,40)/t17-,19-,20+,22-,27+/m1/s1 2-[2-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-4,5-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid 638.11 102158529 BXGC0019308 (R)-3-methylpentanoic acid C6H12O2 IGIDLTISMCAULB-RXMQYKEDSA-N C[C@H](CC)CC(=O)O InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m1/s1 (3R)-3-methylpentanoic acid 116.08 853471 BXGC0019309 nepetoidin B C17H14O6 GFZFUVWXGQWUGX-DGEKEWMVSA-N O=C(/C=C/c1ccc(c(c1)O)O)O/C=C\c1ccc(c(c1)O)O InChI=1S/C17H14O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-10,18-21H/b6-3+,8-7- [(Z)-2-(3,4-dihydroxyphenyl)ethenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 314.08 5316819 CHEMBL2335274 BXGC0019310 Eremopetasinorone A C13H18O2 JJZRURWGJILXRH-RLCGTCKNSA-N O=C1CC[C@H]2[C@]([C@H]1C)(C)C=C(C2)C(=O)C InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3/t8-,11+,13+/m0/s1 (3aR,4R,7aR)-2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one 206.13 10584415 BXGC0019311 alisol B C30H48O4 GBJKHDVRXAVITG-DXYWBWDESA-N O[C@H]1CC2=C(CC[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C(C1CC2)(C)C)C)C)[C@@H](CC(C1OC1(C)C)O)C InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21?,22?,24+,25?,28+,29+,30+/m1/s1 (8S,9S,10S,11S,14R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one 472.36 189051 BXGC0019312 ixerisoside A C29H34O11 PAFVXYXCHDGMRW-NOVFUMPVSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC3=C)OCC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H34O11/c1-12-8-20(37-11-18(32)15-4-6-16(31)7-5-15)23-14(3)28(36)40-27(23)22-13(2)19(9-17(12)22)38-29-26(35)25(34)24(33)21(10-30)39-29/h4-7,17,19-27,29-31,33-35H,1-3,8-11H2/t17-,19-,20+,21+,22-,23+,24+,25-,26+,27+,29+/m0/s1 (3aR,4R,6aR,8S,9aR,9bR)-4-[2-(4-hydroxyphenyl)-2-oxoethoxy]-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 558.21 101589319 BXGC0019313 Alpha-Tocospiro B C29H50O4 NFNYYDIZCJKCQK-VBQXHZHXSA-N C[C@@H](CCC[C@]1(C)CC[C@]2(O1)C(=O)C(=C([C@@]2(O)C(=O)C)C)C)CCC[C@@H](CCCC(C)C)C InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(33-27)26(31)23(5)24(6)29(28,32)25(7)30/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29-/m1/s1 (2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one 462.37 21674157 BXGC0019314 Kaempferide C16H12O6 SQFSKOYWJBQGKQ-UHFFFAOYSA-M COc1ccc(cc1)c1oc2cc([O-])cc(c2c(=O)c1O)O InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1 5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-olate 299.06 25201489 BXGC0019315 alpha-bergamotene C15H24 YMBFCQPIMVLNIU-UHFFFAOYSA-N CC(=CCCC1(C)C2CC=C(C1C2)C)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3 4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene 204.19 86608 BXGC0019316 Pinostrobin C16H14O4 ORJDDOBAOGKRJV-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1 InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1 (2S)-5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 270.09 73201 50338968 CHEMBL254613 BXGC0019317 4beta-(2-aminoethylthio)epicatechin C17H19NO6S RTWGDOBXVVOEQF-BBWFWOEESA-N NCCS[C@@H]1[C@@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2/t15-,16+,17-/m0/s1 (2R,3S,4S)-4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 365.09 10939749 CHEMBL1161697 BXGC0019318 2-(Hydroxymethyl)Piperidine-3,4,5-Triol;Hydrochloride C6H13NO4.ClH ZJIHMALTJRDNQI-UHFFFAOYSA-N OCC1NCC(C(C1O)O)O.Cl InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H 2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride 163.08 377339 CHEMBL1489392 BXGC0019319 Triptersinin A C32H35NO10 BBRQXPPJMGLPCU-RTTFQUHKSA-N O=C(O[C@H]1CC[C@]([C@@]23[C@]1(COC(=O)C)[C@H](OC(=O)c1cccnc1)C(=O)[C@H]([C@H]3O)C(O2)(C)C)(C)O)/C=C/c1ccccc1 InChI=1S/C32H35NO10/c1-19(34)40-18-31-22(41-23(35)13-12-20-9-6-5-7-10-20)14-15-30(4,39)32(31)26(37)24(29(2,3)43-32)25(36)27(31)42-28(38)21-11-8-16-33-17-21/h5-13,16-17,22,24,26-27,37,39H,14-15,18H2,1-4H3/b13-12+/t22-,24+,26+,27+,30-,31-,32-/m0/s1 593.23 71524354 CHEMBL2335690 BXGC0019320 fructose C6H10O5 FZRJRIPXNVGOHZ-HSUXUTPPSA-N OC[C@H]1OC(=CO)[C@H]([C@@H]1O)O InChI=1S/C6H10O5/c7-1-3-5(9)6(10)4(2-8)11-3/h1,4-10H,2H2/t4-,5-,6-/m1/s1 (2R,3S,4S)-2-(hydroxymethyl)-5-(hydroxymethylidene)oxolane-3,4-diol 162.05 56947165 BXGC0019321 n.a C103H160O43 AVGVKJXFIGPELA-HIWXDTPKSA-N C=C[C@](CC/C=C(/C(=O)O[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O)[C@H](O[C@H]([C@@H]1O)COC(=O)/C(=C/CC[C@](O[C@H]1OC[C@@H]([C@H]([C@@H]1OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)O)O)(C=C) InChI=1S/C103H160O43/c1-18-97(12,126)31-21-24-49(5)84(123)139-79-69(114)60(46-128-83(122)48(4)26-23-33-99(14,20-3)146-92-81(67(112)57(107)44-133-92)140-85(124)50(6)25-22-32-98(13,127)19-2)137-93(82(79)144-89-75(120)71(116)77(51(7)135-89)141-88-76(121)78(5 2085.03 BXGC0019322 5-[(1R,4S,5R,8R)-8-benzo[1,3]dioxol-5-yl-3,7-dioxabicyclo[3.3.0]oct-4-yl]-2-methoxy-phenol C20H20O6 BURBOJZOZGMMQF-FQZPYLGXSA-N COc1ccc(cc1O)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-22-16-4-2-11(6-15(16)21)19-13-8-24-20(14(13)9-23-19)12-3-5-17-18(7-12)26-10-25-17/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m1/s1 5-[(3S,3aS,6R,6aS)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 356.13 10089592 BXGC0019323 n.a C30H44O4 RRSQKAFYPICCAZ-FCWUYILESA-N OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@]([C@@H]3CC[C@@H]1C(=C)C)(C)CC[C@@H]2[C@H]([C@@H]1CC=C(C(=O)O1)C)C)C InChI=1S/C30H44O4/c1-18(2)21-8-10-24-28(6)13-11-22(20(4)23-9-7-19(3)26(33)34-23)27(28,5)15-16-30(24)17-29(21,30)14-12-25(31)32/h7,20-24H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22-,23+,24+,27-,28-,29-,30+/m1/s1 468.32 BXGC0019324 5-UNDECEN-3-YNE C11H18 HKGRHUQPBWLCLA-ZHACJKMWSA-N CCCCC/C=C/C#CCC InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h10-11H,3-5,7,9H2,1-2H3/b11-10+ (E)-undec-5-en-3-yne 150.14 5367385 BXGC0019325 Alloocimene C10H16 GQVMHMFBVWSSPF-DAIHKBMKSA-N C/C=C(\C=C\C=C(C)C)/C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5- (4E,6Z)-2,6-dimethylocta-2,4,6-triene 136.13 5371125 BXGC0019326 n.a C17H25NO6 ZVQQIQCUQVSFRY-HEXURQSRSA-N CO[C@]12OC/C(=C/3\C(=O)N(C)CC[C@@]3(C(=O)CCC[C@@H]1O)C)/[C@@H]2O InChI=1S/C17H25NO6/c1-16-7-8-18(2)15(22)13(16)10-9-24-17(23-3,14(10)21)12(20)6-4-5-11(16)19/h12,14,20-21H,4-9H2,1-3H3/b13-10-/t12-,14-,16+,17-/m0/s1 339.17 24813208 BXGC0019327 8Alpha-Methylacryloxy-14-Hydroxy-15-Al-3(4),11(13)-Germacradien-6,12-Olide C19H24O6 ZAUICCJAIJSEIZ-MCBKFPHBSA-N OC[C@@H]1CC/C=C(/C=O)\C[C@@H]2[C@@H]([C@@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2 InChI=1S/C19H24O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h6,10,13,15-17,20H,1,3-5,7-9H2,2H3/b14-6+/t13-,15-,16-,17-/m1/s1 [(3aR,4R,6R,9E,11aR)-10-formyl-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate 348.16 44421659 CHEMBL389476 BXGC0019328 Ginnol C29H60O CPGCVOVWHCWVTP-LJAQVGFWSA-N CCCCCCCCCCCCCCCCCCC[C@H](CCCCCCCCC)O InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m0/s1 (10S)-nonacosan-10-ol 424.46 16057860 BXGC0019329 n.a C30H44O7 KPHCSRJIHKXZNV-OEOPUOLVSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@@H]2[C@H](O)C=C3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C InChI=1S/C30H44O7/c1-16-28(33)24(34-4)14-26(36-16)37-19-7-9-29(2)18(12-19)5-6-20-21(29)8-10-30(3)22(13-23(31)27(20)30)17-11-25(32)35-15-17/h11,13,16,18-21,23-24,26-28,31,33H,5-10,12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,23+,24-,26-,27-,28-,29-,30+/m0/s1 516.31 BXGC0019330 1-Dodecyne C12H22 ZVDBUOGYYYNMQI-UHFFFAOYSA-N CCCCCCCCCCC#C InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3 dodec-1-yne 166.17 69821 BXGC0019331 hellebrin C36H52O15 DCSLTSSPIJWEJN-UVOXVOIDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CCC2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+ (3S,5S,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]p 724.33 10439890 BXGC0019332 phytolaccagenic acid C31H48O6 YAGYBNOEVSEGSL-HGDAMUQJSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)C(=O)O InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 516.35 13878342 BXGC0019333 n.a C53H90O23 RSUJKKQKHUMRGZ-OEBXHTJOSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](O)C[C@]3([C@@H](C2(C)C)CC[C@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1 InChI=1S/C53H90O23/c1-23(2)9-8-14-52(7,76-47-42(68)38(64)36(62)30(73-47)21-70-45-40(66)33(59)27(58)20-69-45)25-12-15-50(5)24(25)10-11-32-51(50,6)16-13-31-49(3,4)44(26(57)17-53(31,32)22-56)75-48-43(39(65)35(61)29(19-55)72-48)74-46-41(67)37(63)34(60)28(18-5 1094.59 BXGC0019334 oleanane C30H52 VCNKUCWWHVTTBY-KQCVGMHHSA-N CC1(C)CC[C@]2([C@@H](C1)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1 (4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene 412.41 9548717 BXGC0019335 (13aR)-2,3,6-Trimethoxy-9,11,12,13,13abeta,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline-14alpha-ol C23H25NO4 VEPWWLXWVFFRLY-XXBNENTESA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCC[C@@H]2[C@@H]1O)OC InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)22-18(14)12-24-8-4-5-19(24)23(22)25/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23+/m1/s1 379.18 46183346 CHEMBL1958058 BXGC0019336 2',4'-Dimethoxy-3'-methylpropiophenone C12H16O3 AEDLWPLURGCFTR-UHFFFAOYSA-N CCC(=O)c1ccc(c(c1OC)C)OC InChI=1S/C12H16O3/c1-5-10(13)9-6-7-11(14-3)8(2)12(9)15-4/h6-7H,5H2,1-4H3 1-(2,4-dimethoxy-3-methylphenyl)propan-1-one 208.11 601578 BXGC0019337 Symplocososide J C66H96O24 FCZPZIOLLOUAGS-TYFCTVMQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)c2ccccc2)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C) InChI=1S/C66H96O24/c1-31(2)16-15-17-32(3)26-42(71)86-54-55(90-57(81)34-18-13-12-14-19-34)66(30-69)36(27-61(54,5)6)35-20-21-40-63(9)24-23-41(62(7,8)39(63)22-25-64(40,10)65(35,11)52(77)53(66)78)85-60-51(89-59-47(76)45(74)43(72)37(28-67)83-59)49(82-33(4)70)4 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-benzoyloxy-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy] 1272.63 44566493 CHEMBL502506 BXGC0019338 alpha-Vetivone C15H22O NIIPDXITZPFFTE-ABAIWWIYSA-N O=C1C[C@@H](C)[C@]2(C(=C1)CCC(=C(C)C)C2)C InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1 (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one 218.17 442405 BXGC0019339 colletodiol C14H20O6 SHQHOHRUGBYJBS-RSNJVVJKSA-N O=C1/C=C/C[C@@H](C)OC(=O)/C=C/[C@H]([C@@H](C[C@H](O1)C)O)O InChI=1S/C14H20O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5-7,9-12,15-16H,4,8H2,1-2H3/b5-3+,7-6+/t9-,10-,11-,12-/m1/s1 (3E,6R,9E,11R,12R,14R)-11,12-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione 284.13 11277576 BXGC0019340 delta(9)-tetrahydrocannabinolic acid C22H30O4 UCONUSSAWGCZMV-HZPDHXFCSA-N CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O)O)C=C(CC3)C InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1 (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid 358.21 98523 CHEMBL465718 BXGC0019341 Noricaritin C20H20O7 CTGVBHDTGZUEJZ-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2c(CCC(O)(C)C)c(O)cc(c2c(=O)c1O)O InChI=1S/C20H20O7/c1-20(2,26)8-7-12-13(22)9-14(23)15-16(24)17(25)18(27-19(12)15)10-3-5-11(21)6-4-10/h3-6,9,21-23,25-26H,7-8H2,1-2H3 3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)chromen-4-one 372.12 14427423 BXGC0019342 4'-Demethylpodophyllotoxin C21H20O8 YVCVYCSAAZQOJI-BTINSWFASA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1 (5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 400.12 122667 CHEMBL28941 BXGC0019343 Sarcandrolide A C36H42O9 TUNYYJHZXJEAHU-AGBNGXIVSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@@]1(O)COC(=O)/C(=C/C)/C)C)[C@@H]1[C@H]2C1)C)/C InChI=1S/C36H42O9/c1-8-14(2)30(39)44-13-35(42)22-11-21(22)33(5)23(35)12-19-15(3)32(41)45-36(19)24(33)10-18-17-9-20(17)34(6)26(18)27(36)25(28(37)29(34)38)16(4)31(40)43-7/h8,17,20-24,27,29,38,42H,9-13H2,1-7H3/b14-8+,25-16-/t17-,20-,21-,22+,23-,24+,27+,29+,3 618.28 44627380 CHEMBL1077056 BXGC0019344 Oxalicacid C2H2O4.2H2O GEVPUGOOGXGPIO-BQTCFENJSA-N O[13C](=O)[13C](=O)O.O.O InChI=1S/C2H2O4.2H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);2*1H2/i1+1,2+1;; oxalic acid;dihydrate 90 16213469 BXGC0019345 n.a C29H38O13 UUDZDKPKXAEKLA-HUGGHBAXSA-N OC[C@@H]1O[C@@H](OC(=O)/C(=C/C=C/[C@@]2(C)OC(=O)[C@]34[C@@]([C@H]2CC3)(CCC(=CC4)C(=O)OC)OC(=O)C)/C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19-,20+,21-,22-,25-,27+,28+,29-/m0/s1 594.23 BXGC0019346 Curculigosaponin E C47H78O18 FJMIDXCZQPQKPL-XYKMCVLMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H78O18/c1-20(2)22(50)9-8-21(3)31-24(61-40-37(58)32(53)23(51)18-60-40)14-44(6)28-11-10-27-43(4,5)30(12-13-46(27)19-47(28,46)29(52)15-45(31,44)7)64-42-39(36(57)34(55)26(17-49)63-42)65-41-38(59)35(56)33(54)25(16-48)62-41/h20-21,23-42,48-49,51-59H 930.52 101618898 BXGC0019347 cratoxyxanthone C48H50O13 TXRIJCKIVJGAAY-OBVMIHPSSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)c(c(c(c1O)CC=C(C)C)O)[C@@H]1c2c(O[C@H]1C(O)(C)C)cc1c(c2O)c(=O)c2c(o1)cc(c(c2CC=C(C)C)OC)O InChI=1S/C48H50O13/c1-20(2)11-14-23-32-28(17-26(49)44(23)57-9)59-31-19-30-34(43(55)35(31)41(32)53)36(47(61-30)48(7,8)56)37-39(51)25(16-13-22(5)6)40(52)38-42(54)33-24(15-12-21(3)4)45(58-10)27(50)18-29(33)60-46(37)38/h11-13,17-19,36,47,49-52,55-56H,14-16H2, (2R,3S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-3-[1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-4-yl]-2,3-dihydrofuro[3,2-b]xanthen-5-one 834.33 46879489 50311744 CHEMBL1076209 BXGC0019348 Angustibalin C17H20O5 DCNRYQODUSSOKC-HKHYKUHTSA-N CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1 [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate 304.13 442142 43482 CHEMBL486196 BXGC0019349 Man2XylManGlcNAc2 C39H66N2O30 ZMOFNTJDOXHCRX-FUBKJYJRSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)N=C(O)C InChI=1S/C39H66N2O30/c1-9(46)40-17-23(53)30(14(5-44)63-34(17)60)68-35-18(41-10(2)47)24(54)31(15(6-45)66-35)69-39-33(71-37-27(57)19(49)11(48)7-61-37)32(70-38-29(59)26(56)21(51)13(4-43)65-38)22(52)16(67-39)8-62-36-28(58)25(55)20(50)12(3-42)64-36/h11-39,42-4 N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3 1042.37 91859753 BXGC0019350 Caesalpinin MF C25H34O8 HOGJRIMKVUXURE-PFOQEMQTSA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1CC[C@@]1([C@]2(C)[C@@H](OC(=O)C)[C@H](CC1(C)C)OC(=O)C)O InChI=1S/C25H34O8/c1-13(26)32-19-12-23(3,4)25(29)9-7-15-17(24(25,5)21(19)33-14(2)27)11-18-16(8-10-31-18)20(15)22(28)30-6/h8,10,15,17,19-21,29H,7,9,11-12H2,1-6H3/t15-,17+,19+,20+,21+,24+,25-/m1/s1 methyl (1R,2S,4aR,6aR,7S,11aS,11bS)-1,2-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate 462.23 101370653 BXGC0019351 Hyoscyamine C17H23NO3 RKUNBYITZUJHSG-PRLABOORSA-N OC[C@H](c1ccccc1)C(=O)OC1CC2CC[C@H](C1)N2C InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14?,15?,16-/m1/s1 [(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate 289.17 5318386 BXGC0019352 Sparteine C15H26N2 SLRCCWJSBJZJBV-BYNSBNAKSA-N C1CC[C@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14+,15+/m0/s1 234.21 92759 CHEMBL1328708 BXGC0019353 Anhydroharringtonine C29H37NO8 QJMZIBVOUKSWIL-UHFFFAOYSA-N COC(=O)CC1(CCC(O1)(C)C)OC(=O)C1C(=CC23C1c1cc4OCOc4cc1CCCN3CCC2)OC InChI=1S/C29H37NO8/c1-27(2)9-10-29(38-27,16-23(31)34-4)37-26(32)24-22(33-3)15-28-8-6-12-30(28)11-5-7-18-13-20-21(36-17-35-20)14-19(18)25(24)28/h13-15,24-25H,5-12,16-17H2,1-4H3 527.25 5318971 BXGC0019354 p-Digalloyl acid C14H10O9 OVPHIYQDYJLKEW-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)Oc1c(O)cc(cc1O)C(=O)O InChI=1S/C14H10O9/c15-7-3-6(4-8(16)11(7)19)14(22)23-12-9(17)1-5(13(20)21)2-10(12)18/h1-4,15-19H,(H,20,21) 3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid 322.03 73289 BXGC0019355 2,3-Didehydrocyclo[Abu-D-Ala-L-Leu-D-betaAsp-L-Arg-[(2S,3S)-2-methyl-3-[(1E,3E,5S,6S)-3,5-dimethyl-6-methoxy-7-phenyl-1,3-heptadienyl]-betaAla-]-D-gammaGlu-] C48H72N10O12 VDTOBYMILGRBLM-LIEPGKHHSA-N CO[C@H]([C@H](/C=C(/C=C/[C@@H]1N=C(O)[C@H](CCCNC(=N)N)N=C(O)C[C@@H](N=C(O)[C@H](CC(C)C)N=C([C@H](N=C(/C(=C/C)/N=C(CC[C@@H](N=C([C@H]1C)O)C(=O)O)O)O)C)O)C(=O)O)\C)C)Cc1ccccc1 InChI=1S/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,2 (2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11, 980.53 21635774 BXGC0019356 13alpha(21)-Epoxyeurycomanone C20H24O10 MOCOVNGOINOTNW-IBCOAQKGSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@](O)(OC4)[C@@H]([C@]13CO1)O)O)O)C)O InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18-,19+,20-/m0/s1 424.14 13936702 BXGC0019357 2alpha-Acetoxy-3beta,4beta,11alpha,14beta-tetrahydroxy-12-oxo-20,21,22,23-tetradehydro-5alpha-bufanolide C26H34O9 LUZMTNPUOSRGJZ-FTKYUGHUSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H]([C@H]([C@H]1O)O)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C InChI=1S/C26H34O9/c1-12(27)35-17-10-24(2)16(20(29)21(17)30)6-5-15-19(24)22(31)23(32)25(3)14(8-9-26(15,25)33)13-4-7-18(28)34-11-13/h4,7,11,14-17,19-22,29-31,33H,5-6,8-10H2,1-3H3/t14-,15-,16+,17-,19-,20-,21+,22+,24+,25+,26+/m1/s1 [(2R,3R,4R,5R,8R,9S,10S,11S,13R,14S,17R)-3,4,11,14-tetrahydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate 490.22 21579658 BXGC0019358 Cryptophycin 46 C35H43ClN2O7 QLGFKEFRTAOKJU-FDUWFYLVSA-N COc1ccc(cc1Cl)C[C@@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H](/C=C/c1ccccc1)C InChI=1S/C35H43ClN2O7/c1-22(2)18-31-35(42)44-29(23(3)14-15-25-10-7-6-8-11-25)12-9-13-32(39)38-28(33(40)37-21-24(4)34(41)45-31)20-26-16-17-30(43-5)27(36)19-26/h6-11,13-17,19,22-24,28-29,31H,12,18,20-21H2,1-5H3,(H,37,40)(H,38,39)/b13-9+,15-14+/t23-,24-,28+, (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 638.28 10258579 CHEMBL492459 BXGC0019359 n.a C9H10O2 KWILSPRXWBUXIR-IUCAKERBSA-N OCCC#CC#C[C@@H]1O[C@H]1C InChI=1S/C9H10O2/c1-8-9(11-8)6-4-2-3-5-7-10/h8-10H,5,7H2,1H3/t8-,9-/m0/s1 150.07 BXGC0019360 Matatabiether C11H18O HPKUXNWLHMGFBZ-UHFFFAOYSA-N CC1COC2(C(=C)C1CCC2)C InChI=1S/C11H18O/c1-8-7-12-11(3)6-4-5-10(8)9(11)2/h8,10H,2,4-7H2,1,3H3 2,5-dimethyl-9-methylidene-4-oxabicyclo[3.3.1]nonane 166.14 5319300 BXGC0019361 3,3-Diethoxy-1-propanol C7H16O3 ASERXEZXVIJBRO-UHFFFAOYSA-N OCCC(OCC)OCC InChI=1S/C7H16O3/c1-3-9-7(5-6-8)10-4-2/h7-8H,3-6H2,1-2H3 3,3-diethoxypropan-1-ol 148.11 140135 BXGC0019362 n.a C15H27NO4 YPFUORWOJTXNAK-QVHKTLOISA-N O=C(O[C@@]([C@H](O)C)(C(C)C)O)C[C@@H]1CCN2[C@@H]1CCC2 InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)20-14(18)9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13-,15-/m1/s1 285.19 BXGC0019363 n.a C13H28AsO12P QZSGXTWOHIPKTE-LREJFELKSA-M OC[C@H](COP(=O)(OC[C@H](CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[As](=O)(C)C)O)[O-])O InChI=1S/C13H28AsO12P/c1-14(2,20)3-10-11(18)12(19)13(26-10)23-5-9(17)7-25-27(21,22)24-6-8(16)4-15/h8-13,15-19H,3-7H2,1-2H3,(H,21,22)/p-1/t8-,9+,10-,11-,12-,13-/m1/s1 481.05 BXGC0019364 n.a C20H32O2 WSCIOJNUJRINER-LASHMREHSA-N CC(=CCC[C@]([C@@H]1CCC(=C)[C@@H]2[C@H]([C@@H]1O)C(=CC2)C)(O)C)C InChI=1S/C20H32O2/c1-13(2)7-6-12-20(5,22)17-11-9-14(3)16-10-8-15(4)18(16)19(17)21/h7-8,16-19,21-22H,3,6,9-12H2,1-2,4-5H3/t16-,17-,18-,19-,20-/m1/s1 304.24 BXGC0019365 Calodendroside A C27H32O17 NUXDOXKWHHKVSD-AYUDPNNTSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,24+,25-,26+,27+/m1/s1 (2R,3R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one 628.16 101030299 BXGC0019366 Vicodiol C10H18O2 NMQKRFRZSBQYQF-KATARQTJSA-N OC[C@@]1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)O InChI=1S/C10H18O2/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7-8,11-12H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1 (1R,3S,4R,7S)-7-(hydroxymethyl)-4,7-dimethylbicyclo[2.2.1]heptan-3-ol 170.13 182938 BXGC0019367 epsilon-viniferin C28H22O6 FQWLMRXWKZGLFI-YVYUXZJTSA-N Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 454.14 5281728 CHEMBL1224875 BXGC0019368 10-Acetoxyvaltrathydrin C24H34O10 UPWQTFMGRAGKCN-GMHONNGPSA-N CC(=O)OC[C@@]1(O)[C@@H](OC(=O)CC(C)C)C=C2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C InChI=1S/C24H34O10/c1-13(2)7-20(27)33-19-9-18-17(10-30-15(5)25)11-31-23(34-21(28)8-14(3)4)22(18)24(19,29)12-32-16(6)26/h9,11,13-14,19,22-23,29H,7-8,10,12H2,1-6H3/t19-,22+,23-,24+/m0/s1 [(1S,6S,7R,7aS)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate 482.22 45267117 CHEMBL560641 BXGC0019369 Cucurbitoside C C25H30O12 AXZMIAQIIFBOLT-KXQNOTADSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1ccccc1 InChI=1S/C25H30O12/c26-10-14-6-8-16(9-7-14)35-23-20(19(29)18(28)17(11-27)36-23)37-24-21(30)25(32,13-34-24)12-33-22(31)15-4-2-1-3-5-15/h1-9,17-21,23-24,26-30,32H,10-13H2/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl benzoate 522.17 11432415 BXGC0019370 onjisaponin B C75H112O35 QSTBHNPMHXYCII-KJCIHCEPSA-N COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[ InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5) (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxypheny 1572.7 21669942 BXGC0019371 n.a C16H27NO5 JBFPDABFNHGRIT-LQLLHXFESA-N OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](CC)C)([C@@H](O)C)O InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)19)15(20)22-13-6-8-17-7-5-12(9-18)14(13)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10-,11-,13+,14+,16-/m0/s1 313.19 BXGC0019372 Demethylencecalin C13H14O3 SVUVYHFYZBCYRF-UHFFFAOYSA-N CC(=O)c1cc2C=CC(Oc2cc1O)(C)C InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3 1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone 218.09 100768 CHEMBL443462 BXGC0019373 n.a C19H22O7 ZDLBOZNAOGGREF-YRQNITAISA-N OC[C@@H]1[C@H](OC[C@H]1[C@H](c1ccc(c(c1)O)O)O)c1ccc(c(c1)OC)O InChI=1S/C19H22O7/c1-25-17-7-11(3-5-15(17)22)19-12(8-20)13(9-26-19)18(24)10-2-4-14(21)16(23)6-10/h2-7,12-13,18-24H,8-9H2,1H3/t12-,13+,18-,19+/m0/s1 362.14 BXGC0019374 Tsaokoarylone C20H20O4 VJBQUBGTUNBGDY-ZUVMSYQZSA-N COc1cc(/C=C/C=C/C(=O)CCc2ccc(cc2)O)ccc1O InChI=1S/C20H20O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h2-5,7-9,11-14,22-23H,6,10H2,1H3/b4-2+,5-3+ (4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-4,6-dien-3-one 324.14 24901215 246501 CHEMBL475821 BXGC0019375 3-Hydroxy-4',5,7-trimethoxyflavanone C18H18O6 WXOQEHYPPLFAFZ-UHFFFAOYSA-N COc1ccc(cc1)C1Oc2cc(OC)cc(c2C(=O)C1O)OC InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,17-18,20H,1-3H3 3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 330.11 11659941 BXGC0019376 n.a C27H41NO2 QASFUMOKHFSJGL-RPLSWXPTSA-N O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19+,20-,21-,23-,24+,25-,26-,27-/m0/s1 411.31 BXGC0019377 Cumingianoside A C40H66O12 LWBFDADHSVYUPS-VAEWVCEVSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)C[C@H]([C@@]1([C@@H]2CC[C@@]23[C@]1(CC[C@H]3[C@H](C[C@H]([C@@H](C(O)(C)C)O)O)C)C2)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C40H66O12/c1-20(16-24(43)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(50-22(3)42)35(4,5)27(37)17-29(38(26,40)9)52-34-32(46)31(45)30(44)25(51-34)18-49-21(2)41/h20,23-34,43-48H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31 738.46 10439987 CHEMBL451574 BXGC0019378 n.a C35H52O7 YDVRXNFFGISMAW-FMUZAGKOSA-N CCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(COC(=O)/C(=C/C)/C)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C35H52O7/c1-8-10-11-12-13-14-15-16-28(36)42-34-19-24(5)35(40)26(29(34)32(34,6)7)18-25(21-41-31(38)22(3)9-2)20-33(39)27(35)17-23(4)30(33)37/h9,17-18,24,26-27,29,39-40H,8,10-16,19-21H2,1-7H3/b22-9+/t24-,26+,27-,29-,33-,34+,35-/m1/s1 584.37 24813121 CHEMBL448215 BXGC0019379 Ponnalide C25H24O5 MIXHWJJKSJFGCZ-UHFFFAOYSA-N CCC(C(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)C InChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)16-11-12-25(3,4)30-23(16)19-17(13-18(26)29-24(19)20)15-9-7-6-8-10-15/h6-14,28H,5H2,1-4H3 5-hydroxy-2,2-dimethyl-6-(2-methylbutanoyl)-10-phenylpyrano[2,3-f]chromen-8-one 404.16 12314461 BXGC0019380 4-O-methylsappanol C17H18O6 HHDPKXQKOWHDNA-DLBZAZTESA-N CO[C@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(c(c1)O)O)O InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17+/m0/s1 (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol 318.11 13888973 CHEMBL477780 BXGC0019381 Dilatanolide A C15H22O2 PDQLBZJQPLHGHY-UBIZHFCBSA-N O=C1O[C@H]2[C@@H]([C@H]1C)CCC1=CCC[C@@H]([C@]21C)C InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-10(2)14(16)17-13(12)15(9,11)3/h6,9-10,12-13H,4-5,7-8H2,1-3H3/t9-,10+,12+,13-,15-/m0/s1 (3R,3aR,9S,9aS,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one 234.16 10331606 BXGC0019382 n.a C30H50O2 ZEGUWBQDYDXBNS-PNURXRMKSA-N O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@@H]1O)C)C)C InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22-,23-,24-,27+,28-,29+,30-/m0/s1 442.38 BXGC0019383 n.a C22H24O10 YRIBLYNKVATTRE-XFLFZXHGSA-N COc1cc(O)c2c(c1)[C@@](O)([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C22H24O10/c1-8-3-10-15(12(24)4-8)18(27)16-11(5-9(31-2)6-13(16)25)22(10,30)21-20(29)19(28)17(26)14(7-23)32-21/h3-6,14,17,19-21,23-26,28-30H,7H2,1-2H3/t14-,17-,19+,20-,21-,22-/m1/s1 (10R)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one 448.14 71681569 CHEMBL2397916 BXGC0019384 2-Amino-3,5-dibromobenzaldehyde C7H5Br2NO RCPAZWISSAVDEA-UHFFFAOYSA-N O=Cc1cc(Br)cc(c1N)Br InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2 2-amino-3,5-dibromobenzaldehyde 276.87 688305 BXGC0019385 n.a C34H32O7 RYOCGBKLTMGWME-DKXPKDADSA-N O=C(OC[C@H](CC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)c(cc(=O)o2)c1ccccc1)C)/C=C/c1ccccc1 InChI=1S/C34H32O7/c1-21(2)14-16-25-32(38)31(27(35)18-22(3)20-40-28(36)17-15-23-10-6-4-7-11-23)33(39)30-26(19-29(37)41-34(25)30)24-12-8-5-9-13-24/h4-15,17,19,22,38-39H,16,18,20H2,1-3H3/b17-15+/t22-/m0/s1 552.21 BXGC0019386 cis-vaccenic acid C18H34O2 UWHZIFQPPBDJPM-UHFFFAOYSA-N CCCCCCC=CCCCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20) octadec-11-enoic acid 282.26 122325 BXGC0019387 n.a C20H28O2 JXMYPXXVMMCMHX-UAJUDQHZSA-N C/C/1=C\C[C@H](CC[C@]2(C)O[C@H]2CCc2cc(C1)oc2)C(=C)C InChI=1S/C20H28O2/c1-14(2)17-7-5-15(3)11-18-12-16(13-21-18)6-8-19-20(4,22-19)10-9-17/h5,12-13,17,19H,1,6-11H2,2-4H3/b15-5+/t17-,19+,20+/m1/s1 300.21 BXGC0019388 n.a C16H12O7 AGGWVXSAWHLYOA-UHFFFAOYSA-N COc1c(O)cccc1c1oc2c(O)cc(cc2c(=O)c1O)O InChI=1S/C16H12O7/c1-22-14-8(3-2-4-10(14)18)16-13(21)12(20)9-5-7(17)6-11(19)15(9)23-16/h2-6,17-19,21H,1H3 316.06 BXGC0019389 Euphol acetate C32H52O2 BQPPJGMMIYJVBR-KMDRULEYSA-N CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)C)C InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,22,24,27-28H,10,12-20H2,1-9H3/t22-,24+,27+,28+,30-,31+,32-/m1/s1 [(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 468.4 14015448 BXGC0019390 Asimicin C37H66O7 MBABCNBNDNGODA-WIGKUCHRSA-N CCCCCCCCCC[C@@H](C1CC[C@H](O1)[C@@H]1CCC(O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33?,34?,35-,36-/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(5S)-5-[(2S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 5352043 BXGC0019391 3,7-DIMETHYLNONANE C11H24 YGPVLXJHRFZYJJ-UHFFFAOYSA-N CCC(CCCC(CC)C)C InChI=1S/C11H24/c1-5-10(3)8-7-9-11(4)6-2/h10-11H,5-9H2,1-4H3 3,7-dimethylnonane 156.19 28458 BXGC0019392 J3.582.365D C21H28O3 DARLMVMUSMRSIS-KZQGYNQESA-N C[C@@H](CC(=O)C/C(=C/CCc1cocc1)/C)CCCc1cocc1 InChI=1S/C21H28O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-/m1/s1 328.2 14432587 BXGC0019393 5Z,9Z,19E-hexacosatrienoic acid C26H46O2 AVXZCQUJHUWUHY-JOIPDBNZSA-N CCCCCC/C=C/CCCCCCCC/C=C\CC/C=C\CCCC(=O)O InChI=1S/C26H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h7-8,17-18,21-22H,2-6,9-16,19-20,23-25H2,1H3,(H,27,28)/b8-7+,18-17-,22-21- (5Z,9Z,19E)-hexacosa-5,9,19-trienoic acid 390.35 14215566 BXGC0019394 n.a C22H38O5 AQSSUGKCWXLUFO-VLUICMSQSA-N OCC[C@H](CC[C@@]1(C)[C@H](COC(=O)C)C[C@@H]([C@@]2([C@@H]1CCC=C2CO)C)O)C InChI=1S/C22H38O5/c1-15(9-11-23)8-10-21(3)18(14-27-16(2)25)12-20(26)22(4)17(13-24)6-5-7-19(21)22/h6,15,18-20,23-24,26H,5,7-14H2,1-4H3/t15-,18-,19+,20-,21-,22-/m0/s1 382.27 BXGC0019395 n.a C22H26O8 IDNSKTMYRFNECX-UHFFFAOYSA-N CCC(=O)C1=C(O)C(C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O)(C)C InChI=1S/C22H26O8/c1-7-12(24)14-16(26)11(18(28)22(5,6)20(14)30)8-10-15(25)13(9(2)23)19(29)21(3,4)17(10)27/h27-30H,7-8H2,1-6H3 418.16 CHEMBL3706849 BXGC0019396 procurcumenol C15H22O2 RHBOHEXDGUVIIY-ZLDLUXBVSA-N CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@H]1CC[C@]2(C)O InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13+,15+/m1/s1 (3S,3aS,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one 234.16 10263440 BXGC0019397 1,11-DODECADIENE C12H22 IYPLTVKTLDQUGG-UHFFFAOYSA-N C=CCCCCCCCCC=C InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-12H2 dodeca-1,11-diene 166.17 22170 BXGC0019398 n.a C30H48O4 HFGSQOYIOKBQOW-BCWNICLQSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)C[C@@H](O)[C@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21-,22-,23+,24-,27+,28-,29-,30+/m1/s1 472.36 124356185 BXGC0019399 Cetylisovalerat C21H42O2 QYRYSLYGHFUKQV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOC(=O)CC(C)C InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22)19-20(2)3/h20H,4-19H2,1-3H3 hexadecyl 3-methylbutanoate 326.32 568511 BXGC0019400 n.a C20H30O8 GPHSJPVUEZFIDE-HXYJBRFRSA-N OC[C@@H]1O[C@H](O[C@]23C[C@H](C(=O)[C@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11+,13+,14-,15+,16+,17-,18+,20-/m1/s1 398.19 BXGC0019401 Camelliagenin E C30H48O6 PADNECYMNLPKRN-HAIONMGCSA-N OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)C=O)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C InChI=1S/C30H48O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,15,18-24,32-36H,8-14,16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1 (3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-3,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde 504.35 12302290 BXGC0019402 Sitostanone C29H50O BVVFRHKBULZQCQ-KWMXJCMHSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-22,24-27H,7-18H2,1-6H3/t20-,21-,22+,24+,25-,26+,27+,28+,29-/m1/s1 (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 414.39 5491512 BXGC0019403 1-Hydroxytaxinine A C26H36O9 HMVNDOFAGCGZSA-OPHIHEFFSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)CC[C@@H](C(=C)[C@H]2[C@@H]([C@]2(C(C1=C(C)C(=O)C2)(C)C)O)OC(=O)C)O InChI=1S/C26H36O9/c1-12-17(30)9-10-25(8)20(12)22(34-15(4)28)26(32)11-18(31)13(2)19(24(26,6)7)21(33-14(3)27)23(25)35-16(5)29/h17,20-23,30,32H,1,9-11H2,2-8H3/t17-,20-,21+,22-,23-,25+,26+/m0/s1 492.24 5318352 CHEMBL129202 BXGC0019404 Chasmaconitin C34H47NO9 SENAVQJHBYGFIW-RNDQQCMWSA-N COC[C@]12CC[C@@H](C34[C@@H]2[C@@H](OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC InChI=1S/C34H47NO9/c1-7-35-17-31(18-39-3)14-13-22(40-4)34-21-15-32(38)23(41-5)16-33(44-19(2)36,25(28(34)35)26(42-6)27(31)34)24(21)29(32)43-30(37)20-11-9-8-10-12-20/h8-12,21-29,38H,7,13-18H2,1-6H3/t21-,22+,23+,24-,25?,26+,27-,28?,29-,31+,32+,33-,34?/m1/s1 613.33 78358511 BXGC0019405 squamotacin C37H66O7 GXZZLWVQYXFTJE-LUVUIASKSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-11-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one 622.48 9960733 CHEMBL64008 BXGC0019406 n.a C15H11O5 SAURRTSFHXYOSN-UHFFFAOYSA-N O[C]1C=CC(=C2Oc3cc(O)cc(c3C=C2O)O)C=C1 InChI=1S/C15H11O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7,16-19H 272.07 BXGC0019407 alpha-Obscurine C17H26N2O HXJHQEWSHQXRPH-ZFRZLUBXSA-N C[C@@H]1C[C@@H]2CC3=C([C@]4(C1)[C@@H]2CCCN4C)CCC(=N3)O InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12-,13-,17+/m1/s1 274.2 6916253 BXGC0019408 Peperomin B C23H26O8 BKBNELRCROXDSH-VHPWJVAPSA-N COc1cc(cc(c1OC)OC)[C@H]([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H26O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,12,15,20H,10-11H2,1-5H3/t12-,15+,20-/m0/s1 (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one 430.16 14541875 CHEMBL559875 BXGC0019409 forsythialan B C21H24O7 KTIPQHCMSXAIBC-XGHQBKJUSA-N COc1cc(O)cc(c1)[C@H]1OC[C@@H]([C@@H]1CO)C(=O)c1ccc(c(c1)OC)OC InChI=1S/C21H24O7/c1-25-15-7-13(6-14(23)9-15)21-16(10-22)17(11-28-21)20(24)12-4-5-18(26-2)19(8-12)27-3/h4-9,16-17,21-23H,10-11H2,1-3H3/t16-,17-,21+/m0/s1 (3,4-dimethoxyphenyl)-[(3R,4R,5S)-5-(3-hydroxy-5-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone 388.15 44453332 CHEMBL404194 BXGC0019410 Glycidyl Caprate C13H24O3 FZBIESPTFIVNEJ-UHFFFAOYSA-N CCCCCCCCCC(=O)OCC1OC1 InChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-13(14)16-11-12-10-15-12/h12H,2-11H2,1H3 oxiran-2-ylmethyl decanoate 228.17 14833269 BXGC0019411 n.a C62H100O2 DKYUOVZWPPEAEF-OSFCABJXSA-N C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COC(=O)C)/C)/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C InChI=1S/C62H100O2/c1-50(2)26-15-27-51(3)28-16-29-52(4)30-17-31-53(5)32-18-33-54(6)34-19-35-55(7)36-20-37-56(8)38-21-39-57(9)40-22-41-58(10)42-23-43-59(11)44-24-45-60(12)46-25-47-61(13)48-49-64-62(14)63/h26,28,30,32,34,36,38,40,42,44,46,48H,15-25,27,29,31 876.77 BXGC0019412 n.a C20H26O2 JNDRXTWHKAHQRQ-FHWLQOOXSA-N COC(=O)[C@H]1CC=C([C@@H]([C@@H]1c1ccccc1)CC=C(C)C)C InChI=1S/C20H26O2/c1-14(2)10-12-17-15(3)11-13-18(20(21)22-4)19(17)16-8-6-5-7-9-16/h5-11,17-19H,12-13H2,1-4H3/t17-,18-,19-/m0/s1 298.19 BXGC0019413 Amritoside C26H26O18 FHIYBTOOLROABN-YMLQNWNPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(=O)oc5c6c4c(c3O)oc(=O)c6cc(c5O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H26O18/c27-3-9-14(30)17(33)19(35)25(41-9)39-4-10-15(31)18(34)20(36)26(42-10)40-8-2-6-12-11-5(23(37)44-22(12)16(8)32)1-7(28)13(29)21(11)43-24(6)38/h1-2,9-10,14-15,17-20,25-36H,3-4H2/t9-,10-,14-,15-,17+,18+,19-,20-,25-,26-/m1/s1 626.11 5318135 BXGC0019414 n.a C50H82O22 VANKKSQGXZVRPU-ZQOHHXMISA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@@]3([C@H]2C[C@@H]2[C@H]3[C@@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O) InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-44-39(61)37(59)41(31(17-53)68-44)69-46-40(62)42(35(57)30(16-52)67-46)70-47-43(33(55)27(54)19-63-47)71-45-38(60)36(58)34(56)29(15-51)66-4 1034.53 BXGC0019415 hexadecanoate C16H32O2 IPCSVZSSVZVIGE-UHFFFAOYSA-M CCCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1 hexadecanoate 255.23 504166 BXGC0019416 Scorzoneroside C C41H66O14 AZYMBMMJXFSRCY-YRDWWHKTSA-N OCC(C(C(COC(=O)[C@@]1(C)CC[C@]2(C(=C3C=CC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)C1)CO)O)O)O InChI=1S/C41H66O14/c1-21-30(48)32(50)33(51)34(54-21)55-29-10-11-37(3)26(38(29,4)19-43)9-12-39(5)27(37)8-7-22-23-15-36(2,35(52)53-18-25(46)31(49)24(45)17-42)13-14-41(23,20-44)28(47)16-40(22,39)6/h7-8,21,24-34,42-51H,9-20H2,1-6H3/t21-,24?,25?,26?,27?,28+,29 2,3,4,5-tetrahydroxypentyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate 782.45 11968929 BXGC0019417 4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one C19H21NO4 UZHSEJADLWPNLE-UHFFFAOYSA-N C=CCN1CCC23C4(C1Cc1c3c(OC2C(=O)CC4)c(cc1)O)O InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one 327.15 4425 86260 CHEMBL609673 BXGC0019418 Parameritannin A-1 C60H48O24 MIKRORKCMXNOCX-DYNSHIFESA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)c2[C@@H]([C@@H](O)[C@H](Oc2c2c1O[C@@]1(Oc3c([C@H]2[C@H]1O)c(O)cc(c3)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60 1152.25 16146159 CHEMBL1213878 BXGC0019419 2-hydroxypyridine C5H5NO UBQKCCHYAOITMY-UHFFFAOYSA-N Oc1ccccn1 InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) 1H-pyridin-2-one 95.04 8871 T5Y CHEMBL662 BXGC0019420 Dimethyl camphorate C12H20O4 JTQKJWYDOXYYBH-UHFFFAOYSA-N COC(=O)C1CCC(C1(C)C)(C)C(=O)OC InChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3 dimethyl 1,2,2-trimethylcyclopentane-1,3-dicarboxylate 228.14 348846 BXGC0019421 Isorhamnetin 3-O-galactoside C22H22O12 CQLRUIIRRZYHHS-OMUJUXNISA-N OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19+,22?/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 71463991 BXGC0019422 Helenien C72H116O4 YHGJHDJZIOYZIR-VWCGWHHUSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)\C)\C)/C)/C)C InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51- [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate 1044.89 17751015 BXGC0019423 Leopersin P C20H30O6 LNJKRACBMVNDDY-YJDWCWRUSA-N OC[C@@]1(C)CCC[C@]2([C@H]1C(=O)[C@H](O)[C@H]([C@@]12CC[C@]2(O1)COC(=O)C2)C)C InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,14,16,21,23H,4-11H2,1-3H3/t12-,14-,16+,17-,18+,19-,20-/m1/s1 366.2 15834665 BXGC0019424 Moudanpioside F C16H24O8 HDRABVWFLVVWRI-VCRUDBCKSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@H]([C@]3(C)CO)C(=O)C=C2C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O8/c1-7-3-9(19)8-4-16(7,15(8,2)6-18)24-14-13(22)12(21)11(20)10(5-17)23-14/h3,8,10-14,17-18,20-22H,4-6H2,1-2H3/t8-,10+,11+,12-,13+,14-,15-,16-/m0/s1 (1R,5S,6R)-6-(hydroxymethyl)-4,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]hept-3-en-2-one 344.15 21631108 CHEMBL2205293 BXGC0019425 ethyl 3-nitropropionate C5H9NO4 IIJLLHGPEZBIIT-UHFFFAOYSA-N CCOC(=O)CCN(=O)=O InChI=1S/C5H9NO4/c1-2-10-5(7)3-4-6(8)9/h2-4H2,1H3 ethyl 3-nitropropanoate 147.05 11804910 BXGC0019426 Gelselegine C20H26N2O4 ZREVWZNVVDYUMA-KXHDNATJSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N[C@]([C@@H]3C[C@@H]2OC[C@H]13)(CC)CO InChI=1S/C20H26N2O4/c1-3-19(11-23)14-8-17-20(9-15(21-19)12(14)10-26-17)13-6-4-5-7-16(13)22(25-2)18(20)24/h4-7,12,14-15,17,21,23H,3,8-11H2,1-2H3/t12-,14+,15-,17-,19+,20-/m0/s1 358.19 10948335 BXGC0019427 Methyl(Z)-4-(geranyloxy)cinnamate C20H26O3 KSSYIBXTLHIBBX-ICMDQPEBSA-N COC(=O)/C=C\c1ccc(cc1)OC/C=C(/CCC=C(C)C)\C InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10-,17-14+ methyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate 314.19 71720677 CHEMBL2334420 BXGC0019428 2,7-Dihydroxycadalene C15H18O2 OKOXDXHTJZNGOM-UHFFFAOYSA-N Oc1cc2c(cc1C)c(cc(c2C)O)C(C)C InChI=1S/C15H18O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5-8,16-17H,1-4H3 1,6-dimethyl-4-propan-2-ylnaphthalene-2,7-diol 230.13 157057 CHEMBL2386325 BXGC0019429 Ardisicrenoside G C53H86O23 LQOKWJKICXGHMS-PUCHDDKASA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3C[C@](C)(CC2)C(=O)O)CO)O)C)C)[C@@H]([C@H]([C@ InChI=1S/C53H86O23/c1-22-32(58)36(62)39(65)43(70-22)76-42-38(64)34(60)26(19-55)72-46(42)73-27-20-69-45(41(35(27)61)75-44-40(66)37(63)33(59)25(18-54)71-44)74-31-11-12-50(5)28(48(31,2)3)10-13-51(6)29(50)9-8-23-24-16-49(4,47(67)68)14-15-53(24,21-56)30(57)17- (2S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2- 1090.56 70689117 CHEMBL2088616 BXGC0019430 Ethylene Oxide C2H4O IAYPIBMASNFSPL-UHFFFAOYSA-N O1CC1 InChI=1S/C2H4O/c1-2-3-1/h1-2H2 oxirane 44.03 6354 CHEMBL1743219 BXGC0019431 n.a C21H34O8 VSFUYBZPSCPTNE-UANOFESBSA-N OC[C@@H]1O[C@@H](OC([C@@H]2CC[C@]34C(=C2)[C@@](C)(CC[C@@H]4O)OC3)(C)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O8/c1-19(2,29-18-17(26)16(25)15(24)12(9-22)28-18)11-4-7-21-10-27-20(3,13(21)8-11)6-5-14(21)23/h8,11-12,14-18,22-26H,4-7,9-10H2,1-3H3/t11-,12+,14+,15-,16+,17+,18+,20-,21-/m1/s1 414.23 BXGC0019432 n.a C30H46O PHJNQTHKBYAFSO-YIEJUBFWSA-N CCC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C)CC InChI=1S/C30H46O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11-12,16,21-22,24,26-27,31H,3,7-10,13-15,17-19H2,1-2,4-6H3/t21-,22-,24+,26-,27+,29+,30-/m1/s1 422.35 BXGC0019433 Gypenoside LI C42H72O14 LTJZMSTVPKBWKB-XEZGXQPCSA-N OC[C@H]1O[C@@H](OC2C(O)CC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-14-41(7)28(21)22(45)16-27-39(5)17-23(46)35(38(3,4)26(39)12-15-40(27,41)6)56-37-34(32(50)30(48)25(19-44)54-37)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21?,22?,23?,24-,25-,26?, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[2,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxyme 800.49 11968531 BXGC0019434 n.a C20H30O4 AXUAMOWYJIVLCI-MXWOMOTOSA-N C/C=C(\C(=O)O[C@H]([C@H]1OC1(C)C)C/C(=C/C=C/[C@](C=C)(O)C)/C)/C InChI=1S/C20H30O4/c1-8-15(4)18(21)23-16(17-19(5,6)24-17)13-14(3)11-10-12-20(7,22)9-2/h8-12,16-17,22H,2,13H2,1,3-7H3/b12-10+,14-11+,15-8-/t16-,17+,20-/m0/s1 334.21 BXGC0019435 Buddlenol D C33H40O13 CQPUHIMEOUJAQQ-UHFFFAOYSA-N COc1cc(cc(c1OC(C(c1cc(OC)c(c(c1)OC)O)O)CO)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)O InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3 1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol 644.25 21627706 BXGC0019436 n.a C14H17NO7 XWBYNODXNDRASJ-SSLNLQFTSA-N OC[C@H]1O[C@@H](O[C@@H]2C(=Nc3c2cccc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H17NO7/c16-5-8-9(17)10(18)11(19)14(21-8)22-12-6-3-1-2-4-7(6)15-13(12)20/h1-4,8-12,14,16-19H,5H2,(H,15,20)/t8-,9-,10+,11-,12+,14+/m1/s1 311.1 BXGC0019437 dihydromyrcenol C10H20O XSNQECSCDATQEL-UHFFFAOYSA-N C=CC(CCCC(O)(C)C)C InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3 2,6-dimethyloct-7-en-2-ol 156.15 29096 CHEMBL3184487 BXGC0019438 Pyroglutamyl glucosamine C11H18N2O7 YIMATNRWPCRPAU-UHFFFAOYSA-N O=CC(C(C(C(CO)O)O)O)N=C(C1CCC(=N1)O)O InChI=1S/C11H18N2O7/c14-3-6(9(18)10(19)7(16)4-15)13-11(20)5-1-2-8(17)12-5/h3,5-7,9-10,15-16,18-19H,1-2,4H2,(H,12,17)(H,13,20) 5-oxo-N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)pyrrolidine-2-carboxamide 290.11 5320809 BXGC0019439 n.a C16H12O4 GMTRAJSDPMKWDN-UHFFFAOYSA-N Oc1ccc(cc1)C1=CCc2c(C1=O)c(O)cc(c2)O InChI=1S/C16H12O4/c17-11-4-1-9(2-5-11)13-6-3-10-7-12(18)8-14(19)15(10)16(13)20/h1-2,4-8,17-19H,3H2 6,8-dihydroxy-2-(4-hydroxyphenyl)-4H-naphthalen-1-one 268.07 45052307 BXGC0019440 Fimbriol B C15H12O4 XXYVUERYPGSDCY-UHFFFAOYSA-N COc1c(O)c(O)cc2c1c1c(O)cccc1cc2 InChI=1S/C15H12O4/c1-19-15-13-9(7-11(17)14(15)18)6-5-8-3-2-4-10(16)12(8)13/h2-7,16-18H,1H3 4-methoxyphenanthrene-2,3,5-triol 256.07 23900101 CHEMBL254188 BXGC0019441 n.a C15H26O STRABSCAWZINIF-RRFJBIMHSA-N CC(=C1CC[C@@]2([C@H](C1)[C@](C)(O)CCC2)C)C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h13,16H,5-10H2,1-4H3/t13-,14+,15+/m0/s1 222.2 BXGC0019442 N,N,N',N'-Tetramethylsuccinamide C8H16N2O2 RCWUFNWXCIKHPC-UHFFFAOYSA-N CN(C(=O)CCC(=O)N(C)C)C InChI=1S/C8H16N2O2/c1-9(2)7(11)5-6-8(12)10(3)4/h5-6H2,1-4H3 N,N,N',N'-tetramethylbutanediamide 172.12 23752 BXGC0019443 Cleomiscosin C C21H20O9 GZXPCBAETDEQAX-YJBOKZPZSA-N OC[C@@H]1Oc2c(O[C@H]1c1cc(OC)c(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1 InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m0/s1 (2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 416.11 24970879 BXGC0019444 n.a C15H20O5 UKXGHOZXFVBGQS-XYTIPOMBSA-N C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)/C=C/C(=O)[C@]1([C@@H]2O1)C InChI=1S/C15H20O5/c1-8-9-4-6-14(2,18)7-5-10(16)15(3)12(20-15)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/b7-5+/t8-,9+,11-,12-,14-,15+/m1/s1 280.13 BXGC0019445 23-epi-26-deoxyactein C37H56O10 GCMGJWLOGKSUGX-UHFFFAOYSA-N CC(=O)OC1CC23CC43CCC(C(C4CCC2C2(C1(C)C1C(C)CC3(OC1C2)OCC1(C3O1)C)C)(C)C)OC1OCC(C(C1O)O)O InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3 660.39 73079472 BXGC0019446 n.a C15H14O3 SYWTYRLIJCHSLJ-QMMMGPOBSA-N C[C@H]1COC2=C(C)C(=O)C(=O)c3c2c1ccc3C InChI=1S/C15H14O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-5,8H,6H2,1-3H3/t8-/m0/s1 242.09 139071911 BXGC0019447 n.a C30H48O5 LCLKFPZVYYGNMZ-ADLLFVPOSA-N CC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@H]2CC(=O)[C@]2([C@H]1C[C@H](OC(=O)C)[C@@H]1[C@@H]2CO[C@@]1(C)OC)C)C)C InChI=1S/C30H48O5/c1-9-26(3)12-10-13-27(4)21(26)11-14-28(5)22(27)16-24(32)29(6)19-17-34-30(7,33-8)25(19)20(15-23(28)29)35-18(2)31/h19-23,25H,9-17H2,1-8H3/t19-,20-,21+,22-,23-,25-,26-,27-,28+,29+,30+/m0/s1 488.35 BXGC0019448 Fleminone C26H28O6 BCGZYQZPALWTAY-NRFANRHFSA-N COc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2O)CC=C(C)C)(C)C InChI=1S/C26H28O6/c1-14(2)6-8-17-23(29)22-20(28)13-21(16-9-7-15(30-5)12-19(16)27)31-25(22)18-10-11-26(3,4)32-24(17)18/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1 (2S)-5-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one 436.19 101326868 BXGC0019449 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-NCOADZHNSA-N O[C@H]([C@@H]1N(C)C(=O)[C@H]([C@@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17+/m1/s1 (3S,4R,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 9904294 CHEMBL520128 BXGC0019450 Dodecyl 2-propylvalerate C20H40O2 FNUPZOKINFXARH-UHFFFAOYSA-N CCCCCCCCCCCCOC(=O)C(CCC)CCC InChI=1S/C20H40O2/c1-4-7-8-9-10-11-12-13-14-15-18-22-20(21)19(16-5-2)17-6-3/h19H,4-18H2,1-3H3 dodecyl 2-propylpentanoate 312.3 211194 BXGC0019451 n.a C20H30O UCWNYWBKCZSTFW-FSTSJPOJSA-N C/C/1=C\CC[C@]2(C)O[C@@H]2CC/C(=C/C=C(\CC1)/C(=C)C)/C InChI=1S/C20H30O/c1-15(2)18-11-8-16(3)7-6-14-20(5)19(21-20)13-10-17(4)9-12-18/h7,9,12,19H,1,6,8,10-11,13-14H2,2-5H3/b16-7+,17-9+,18-12+/t19-,20+/m1/s1 286.23 BXGC0019452 muscalure C23H46 IGOWHGRNPLFNDJ-ZPHPHTNESA-N CCCCCCCCCCCCC/C=C\CCCCCCCC InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17- (Z)-tricos-9-ene 322.36 5365075 CHEMBL1894305 BXGC0019453 n.a C61H98O27 YYMHTAGTVKFQOP-KZYQMVRLSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H InChI=1S/C61H98O27/c1-25-36(65)40(69)44(73)51(81-25)86-48-32(23-78-27(3)63)84-50(47(76)43(48)72)80-22-31-39(68)42(71)46(75)53(83-31)88-55(77)61-18-16-56(4,5)20-29(61)28-10-11-34-57(6)14-13-35(58(7,24-62)33(57)12-15-60(34,9)59(28,8)17-19-61)85-54-49(38(67) [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2 1262.63 21636378 BXGC0019454 N-Methyldendrobium C17H28NO2 XITUOQWHYLFVNO-CHOSYURRSA-N CC(C1C2C(=O)O[C@H]1C1C3(C2CC[C@H]3C[N+]1(C)C)C)C InChI=1S/C17H28NO2/c1-9(2)12-13-11-7-6-10-8-18(4,5)15(17(10,11)3)14(12)20-16(13)19/h9-15H,6-8H2,1-5H3/q+1/t10-,11?,12?,13?,14+,15?,17?/m0/s1 278.21 6325643 BXGC0019455 (R)-(-)-2-Heptanol C7H16O CETWDUZRCINIHU-SSDOTTSWSA-N CCCCC[C@H](O)C InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1 (2R)-heptan-2-ol 116.12 6992611 BXGC0019456 hopenol B C30H50O LFPVZIIPFONRSW-MZIWDXLGSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,25+,27+,28+,29-,30-/m1/s1 (3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol 426.39 10093995 CHEMBL254343 BXGC0019457 lipiferolide C17H22O5 ODYJJNFWFYUXSS-SOZNHUOKSA-N CC(=O)O[C@@H]1C/C(=C/CC[C@@]2([C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14+,15+,17-/m1/s1 306.15 13895602 50433437 CHEMBL2380795 BXGC0019458 Wilfoside K1N C58H86O19 WXYGKQHQSYONAN-SEVDRDMJSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-2 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methylox 1086.58 21633053 BXGC0019459 Isoneotriptophenolide C21H26O4 TYSYVCOVDLVELY-UHFFFAOYSA-N COc1c2CCC3C(c2cc(c1C(C)C)O)(C)CCC1=C3COC1=O InChI=1S/C21H26O4/c1-11(2)18-17(22)9-16-13(19(18)24-4)5-6-15-14-10-25-20(23)12(14)7-8-21(15,16)3/h9,11,15,22H,5-8,10H2,1-4H3 8-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one 342.18 5318610 BXGC0019460 Hydroxycamptothecin C20H16N2O5 HAWSQZCWOQZXHI-FQEVSTJZSA-N CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)O InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 364.11 97226 50008922 CHEMBL273862 BXGC0019461 Heptadec-9-Ene-4,6-Diyne-1,8-Diol C17H26O2 OZXJUTMPBYVTKB-IFCKCIONSA-N CCCCCCC/C=C\[C@@H](C#CC#CCCCO)O InChI=1S/C17H26O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h11,14,17-19H,2-6,8,10,13,16H2,1H3/b14-11-/t17-/m0/s1 (Z,8S)-heptadec-9-en-4,6-diyne-1,8-diol 262.19 10753985 50094276 CHEMBL435827 BXGC0019462 Peperovulcanone A C28H42O3 HXSMRENEMIEUND-UHFFFAOYSA-N CCCCC=CCCCCCCCCCCCCCc1cc(=O)c2c(o1)cccc2O InChI=1S/C28H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-23-26(30)28-25(29)21-19-22-27(28)31-24/h5-6,19,21-23,29H,2-4,7-18,20H2,1H3 5-hydroxy-2-nonadec-14-enylchromen-4-one 426.31 6325795 BXGC0019463 n.a C30H26O12 FJGOEBQRHWKKJH-BONOPNJFSA-N OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+/t22-,26-,27+,29+,30-/m0/s1 578.14 BXGC0019464 11alphaH,13-Dihydroestafiatin C15H20O3 BJRMCDRHKBUSDR-JURJQQCVSA-N C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H]1[C@]3(O1)C)OC(=O)[C@@H]2C InChI=1S/C15H20O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h8-13H,1,4-6H2,2-3H3/t8-,9+,10+,11-,12+,13+,15-/m1/s1 248.14 15690505 BXGC0019465 Cyanidin-3-gentiobioside C27H30O16 SOSQBIZNYUDNPG-ZOTFFYTFSA-O OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(cc4[o+]c3c3ccc(c(c3)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 612.17 11968393 BXGC0019466 n.a C22H37NO DUTRRAKUNDUIQG-XFBJGIQASA-N CN[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C22H37NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,23-24H,6-13H2,1-4H3/t14-,16-,17+,18+,19+,20+,21-,22+/m0/s1 331.29 BXGC0019467 Dischidiol C30H52O2 MWXHPTNZHHMATE-MSNPTKHSSA-N OCCC[C@H]1[C@](O)(CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@]2([C@H]1CC(C)(C)CC2)C)C)C(=C)C InChI=1S/C30H52O2/c1-21(2)30(32)12-11-22-27(6,23(30)10-9-19-31)16-18-29(8)24-20-25(3,4)13-14-26(24,5)15-17-28(22,29)7/h22-24,31-32H,1,9-20H2,2-8H3/t22-,23-,24-,26+,27+,28+,29-,30+/m1/s1 (1R,2R,4aR,4bS,6aS,10aR,10bR,12aS)-1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol 444.4 102486662 BXGC0019468 n.a C20H30O2 CRLWWIJCRZSNJO-YEOODCCFSA-N C/C/1=C\C[C@@]2(C)C(=O)C[C@@H]([C@@H]2C/C=C(/[C@@H](CC1)O)\C)C(=C)C InChI=1S/C20H30O2/c1-13(2)16-12-19(22)20(5)11-10-14(3)6-9-18(21)15(4)7-8-17(16)20/h7,10,16-18,21H,1,6,8-9,11-12H2,2-5H3/b14-10+,15-7+/t16-,17+,18-,20-/m1/s1 302.22 BXGC0019469 n.a C21H18NO4 BHDOJIRIFREOGF-UHFFFAOYSA-N COc1cc2c(cc1OC)[CH]N(c1c2ccc2c1cc1c(c2)OCO1)C InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3 349.13 BXGC0019470 n.a C33H40O9 ARUXHDLPKVRONO-KFVPNXHBSA-N CC(=O)OC/C/1=C\C[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]([C@@H]1OC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C InChI=1S/C33H40O9/c1-18-15-26-25(32(26,6)7)14-13-24(17-39-20(3)34)29(40-21(4)35)27-28(41-31(38)23-11-9-8-10-12-23)19(2)16-33(27,30(18)37)42-22(5)36/h8-13,15,19,25-29H,14,16-17H2,1-7H3/b18-15+,24-13+/t19-,25-,26+,27+,28-,29+,33+/m0/s1 580.27 BXGC0019471 Isoiridin C24H28O13 KGPMDDCBIHPQHZ-GRJMWHAUSA-N OC[C@H]1O[C@@H](Oc2cc3OCC(C(=O)c3c(c2OC)O)c2cc(O)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,10,15,18,20-21,24-26,28-31H,7-8H2,1-3H3/t10?,15-,18-,20+,21-,24-/m1/s1 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 524.15 101778643 BXGC0019472 n.a C22H24O11 CTEWBRLWRVXKPE-WQWNGQRRSA-N OC[C@@H]1O[C@H](Oc2cc(OC)cc3c2C(=O)[C@@H]([C@H](O3)c2ccc(cc2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H24O11/c1-30-11-6-12-15(17(26)19(28)21(31-12)9-2-4-10(24)5-3-9)13(7-11)32-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18-25,27-29H,8H2,1H3/t14-,16-,18+,19-,20-,21+,22-/m0/s1 464.13 BXGC0019473 n.a C23H32O6 VRDLGTLMAZPOMK-UHFFFAOYSA-N O=CC12CC(O)C(CC1CCC1C2CCC2(C1(O)CCC2C1=CC(=O)OC1)C)O InChI=1S/C23H32O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3 2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 404.22 BXGC0019474 3,9-Dimethoxy-5-(beta-D-glucopyranosyloxymethyl)-7H-dibenzo[a,c]cycloheptene-2-ol C24H28O9 ULJUKDKFFCRJPF-GNADVCDUSA-N OC[C@H]1O[C@@H](OCC2=CCc3c(c4c2cc(OC)c(c4)O)ccc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O9/c1-30-14-5-6-15-12(7-14)3-4-13(16-9-19(31-2)18(26)8-17(15)16)11-32-24-23(29)22(28)21(27)20(10-25)33-24/h4-9,20-29H,3,10-11H2,1-2H3/t20-,21-,22+,23-,24-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2-hydroxy-3,9-dimethoxy-7H-dibenzo[1,3-c:3',4'-g][7]annulen-5-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 460.17 71620321 BXGC0019475 Liquiritigenin C15H12O4 FURUXTVZLHCCNA-CQSZACIVSA-N Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(cc2)O InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m1/s1 (2R)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 256.07 928837 BXGC0019476 (2E,5R)-2-Hexa-2,4-Diynylidene-1,6-Dioxaspiro[4.4]Nona-3,7-Diene C13H10O2 IBELVOGDVQQPMZ-BWODNOAJSA-N CC#CC#C/C=C/1\C=C[C@]2(O1)CC=CO2 InChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3/b12-7+/t13-/m1/s1 (2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene 198.07 44575221 CHEMBL507354 BXGC0019477 dihydroartemisinin C15H24O5 BJDCWCLMFKKGEE-BEGURQKRSA-N OC1O[C@@H]2OC3(C)CCC4[C@]2(C([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10?,11?,12?,13-,14?,15-/m1/s1 284.16 44264589 BXGC0019478 angelol B C20H24O7 GFMYIOGFYYHKLA-ZRKIHGRPSA-N C/C=C(/C(=O)O[C@H](C(O)(C)C)[C@@H](c1cc2ccc(=O)oc2cc1OC)O)\C InChI=1S/C20H24O7/c1-6-11(2)19(23)27-18(20(3,4)24)17(22)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6+/t17-,18+/m1/s1 [(1R,2S)-1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate 376.15 10022392 CHEMBL1878168 BXGC0019479 saffloquinoside B C34H38O17 LJFXISDDRADUAD-HXQBQPMQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@]1(O)C(=O)/C(=C(\C=C\c2ccc(cc2)O)/O)/C(=O)[C@@](C1=O)(Cc1ccc(cc1)O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H38O17/c35-12-19-22(40)24(42)26(44)30(50-19)33(11-15-3-8-17(38)9-4-15)28(46)21(18(39)10-5-14-1-6-16(37)7-2-14)29(47)34(49,32(33)48)31-27(45)25(43)23(41)20(13-36)51-31/h1-10,19-20,22-27,30-31,35-45,49H,11-13H2/b10-5+,21-18+/t19-,20-,22-,23-,24+ (2S,4R,6E)-2-hydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione 718.21 101501319 BXGC0019480 n.a C27H42O7S YUFMVMIWSNVZCH-JZAGGSFNSA-M C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)OS(=O)(=O)[O-])C InChI=1S/C27H42O7S/c1-15-7-10-27(32-14-15)16(2)24-22(33-27)13-21-19-6-5-17-11-18(28)12-23(34-35(29,30)31)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28H,6-14H2,1-4H3,(H,29,30,31)/p-1/t15-,16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 509.26 BXGC0019481 n.a C30H52O3 PYXFVCFISTUSOO-BFYBINCJSA-N CC(=CCC[C@@]([C@@H]1CC[C@@]2([C@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21-,22-,23-,24+,25-,27+,28-,29-,30+/m1/s1 460.39 BXGC0019482 Cytoglobosin C C32H38N2O5 VWKVHGIGUCPWKR-HDCYGHGWSA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C([C@@H]3[C@@]2(C(=O)/C=C/[C@@H]([C@@H](/C(=C/1)/C)O)O)C(=N[C@H]3Cc1c[nH]c2c1cccc2)O)C)C InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25-26,28-30,33,35,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,23-,25-,26-,28-,29 530.28 44610809 CHEMBL1097579 BXGC0019483 Delphinidin 3,5-bis(6-O-malonylglucoside) C33H34O23 YUUVWWMPUDXXPV-QVSLJVSESA-O OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H34O23/c34-11-3-15-12(16(4-11)53-32-29(48)27(46)25(44)18(55-32)8-50-22(41)6-20(37)38)5-17(31(52-15)10-1-13(35)24(43)14(36)2-10)54-33-30(49)28(47)26(45)19(56-33)9-51-23(42)7-21(39)40/h1-5,18-19,25-30,32-33,44-49H,6-9H2,(H5-,34,35,36,37,38,39,40 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 800.16 11972331 BXGC0019484 1-NONADECENE C19H38 NHLUYCJZUXOUBX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC=C InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3 nonadec-1-ene 266.3 29075 BXGC0019485 Taxezopidine K C37H46O12 KZNJMVNXYDZENT-SJYNCOLHSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](O)[C@@]1(C([C@H]([C@H]2OC(=O)C)CC(=C1C)OC(=O)C)(C)C)O InChI=1S/C37H46O12/c1-19-27(49-30(42)16-15-25-13-11-10-12-14-25)18-29(46-22(4)39)36(9)31(19)32(47-23(5)40)26-17-28(45-21(3)38)20(2)37(44,35(26,7)8)33(43)34(36)48-24(6)41/h10-16,26-27,29,31-34,43-44H,1,17-18H2,2-9H3/b16-15+/t26-,27-,29-,31-,32+,33-,34-,36+ 682.3 5321694 BXGC0019486 Isocurcumenol C15H22O2 DEBDFZGNZTYPMF-JURCDPSOSA-N CC(=C1C[C@]23O[C@@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15-/m0/s1 234.16 12310886 CHEMBL2367911 BXGC0019487 Conessimine C23H38N2 PHYSDIZFXRPRAH-ALCLCTQTSA-N CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](NC2)C)C1)C)C InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(25(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-24-15/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1 342.3 12303831 CHEMBL2262636 BXGC0019488 Izalpinin C16H12O5 PVJNLMXWZXXHSZ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1 InChI=1S/C16H12O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,17,19H,1H3 3,5-dihydroxy-7-methoxy-2-phenylchromen-4-one 284.07 5318691 CHEMBL464966 BXGC0019489 Papyrioside LE C48H76O18 UEBZRUDUKWQSKW-LDNHFDJZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@H](C5(C)C)O)[C@@H]4CC(C(=O)C3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H76O18/c1-21-30(52)32(54)35(57)40(62-21)65-38-24(19-49)63-39(37(59)34(38)56)61-20-25-31(53)33(55)36(58)41(64-25)66-42(60)48-16-15-46(7)22(23(48)17-43(2,3)29(51)18-48)9-10-27-45(6)13-12-28(50)44(4,5)26(45)11-14-47(27,46)8/h9,21,23-28,30-41,49-5 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3 940.5 11803947 BXGC0019490 n.a C23H32O6 SVOIENAOCYMFDG-OWPIHQFDSA-N CO[C@H]1[C@@H](C(C)C)[C@]2([C@@](C1=O)(O)c1occ3c1[C@](CC2)(C)CC[C@H]3OC(=O)C)C InChI=1S/C23H32O6/c1-12(2)16-18(27-6)19(25)23(26)20-17-14(11-28-20)15(29-13(3)24)7-8-21(17,4)9-10-22(16,23)5/h11-12,15-16,18,26H,7-10H2,1-6H3/t15-,16-,18+,21-,22+,23+/m1/s1 404.22 BXGC0019491 n.a C40H56 HRQKOYFGHJYEFS-CSMOIXKNSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29-,33-19+,34-20+,35-24+,36-25+,37-2 536.44 BXGC0019492 n.a C14H26O2 PYDYAPFBFDTVMM-GFQSEFKGSA-N O[C@@H]1CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C14H26O2/c1-13(2,16)10-6-8-14(3)7-4-5-12(15)11(14)9-10/h10-12,15-16H,4-9H2,1-3H3/t10-,11+,12-,14-/m1/s1 (1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol 226.19 92530569 BXGC0019493 Methyl piperbetol C23H28O6 BTFCDJSUJSAEKO-QWHDSEALSA-N C=CC[C@]12C=C(OC)C(=O)[C@@H]([C@@H]2OC(=O)C)[C@H]([C@@H]1C)c1ccc(c(c1)OC)OC InChI=1S/C23H28O6/c1-7-10-23-12-18(28-6)21(25)20(22(23)29-14(3)24)19(13(23)2)15-8-9-16(26-4)17(11-15)27-5/h7-9,11-13,19-20,22H,1,10H2,2-6H3/t13-,19+,20-,22-,23-/m0/s1 [(1R,5R,6S,7S,8S)-7-(3,4-dimethoxyphenyl)-3-methoxy-6-methyl-2-oxo-5-prop-2-enyl-8-bicyclo[3.2.1]oct-3-enyl] acetate 400.19 101715613 BXGC0019494 Pelargoniin B C26H22O18 FUFSTUTVLLDTGB-YSFIKYJDSA-N OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]2[C@H]([C@@H]1OC(=O)C(CC(=O)O)C1C(=O)Oc3c1c(C(=O)O2)cc(c3O)O)O InChI=1S/C26H22O18/c27-5-12-19-18(35)21(26(40-12)44-22(36)6-1-9(28)16(33)10(29)2-6)43-23(37)7-3-11(30)17(34)20-14(7)15(25(39)42-20)8(4-13(31)32)24(38)41-19/h1-3,8,12,15,18-19,21,26-30,33-35H,4-5H2,(H,31,32)/t8?,12-,15?,18-,19+,21-,26+/m0/s1 622.08 102509859 BXGC0019495 Gypenoside LXXVII C40H68O12 IIDBNUSXRHVSNX-DCOCDZISSA-N CC(=CCCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1CCC(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C40H68O12/c1-20(2)9-8-14-40(7,52-36-34(48)32(46)31(45)27(51-36)19-50-35-33(47)30(44)26(42)18-49-35)23-13-16-39(6)29(23)25(41)17-24-21-10-11-28(43)37(3,4)22(21)12-15-38(24,39)5/h9,21-36,41-48H,8,10-19H2,1-7H3/t21?,22?,23?,24?,25?,26-,27-,28?,29?,3 (2S,3R,4S,5S,6R)-2-[2-(3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 740.47 11968554 BXGC0019496 pharsyringaresinol C30H38O14 UJDVJAICUWHVBJ-UIHVKWDESA-N COc1cc(cc(c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)OC)[C@@H]1OCC2C1CO[C@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C30H38O14/c1-13(31)40-12-22-24(33)25(34)26(35)30(43-22)44-29-20(38-4)8-15(9-21(29)39-5)28-17-11-41-27(16(17)10-42-28)14-6-18(36-2)23(32)19(7-14)37-3/h6-9,16-17,22,24-28,30,32-35H,10-12H2,1-5H3/t16?,17?,22-,24-,25+,26-,27+,28+,30+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(3R,6R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]oxan-2-yl]methyl acetate 622.23 101542786 BXGC0019497 (5beta,8alpha,9beta,10alpha,12alpha,16R)-16,17-Dihydroxyatisane-18-oic acid methyl ester C21H34O4 AQBWFAPCQQHZPV-SBXZOHCASA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H](CC1)[C@@](C3)(O)CO)C InChI=1S/C21H34O4/c1-18-7-4-8-19(2,17(23)25-3)15(18)6-10-20-9-5-14(11-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15-,16-,18+,19+,20+,21-/m0/s1 350.25 25006930 BXGC0019498 n.a C23H26O11 SOOKFNSEQRGYPG-DZPXBWEGSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC[C@@H](C3=O)c2ccc(cc2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O11/c1-30-10-3-4-12(15(6-10)31-2)13-9-32-16-7-11(5-14(25)18(16)19(13)26)33-23-22(29)21(28)20(27)17(8-24)34-23/h3-7,13,17,20-25,27-29H,8-9H2,1-2H3/t13-,17-,20-,21+,22-,23-/m1/s1 478.15 BXGC0019499 Galangin-5-methylether C16H12O5 LDRJANCOJOKOPS-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c(c(o2)c1ccccc1)O InChI=1S/C16H12O5/c1-20-11-7-10(17)8-12-13(11)14(18)15(19)16(21-12)9-5-3-2-4-6-9/h2-8,17,19H,1H3 3,7-dihydroxy-5-methoxy-2-phenylchromen-4-one 284.07 5488105 BXGC0019500 Neojusticin A C21H14O7 WOELDRZIQLRDQB-UHFFFAOYSA-N COc1c2C(=O)OCc2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3 9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one 378.07 5318737 CHEMBL455369 BXGC0019501 n.a C20H36O2 XFADQGUJWIMYJI-UMGGQSCQSA-N OCC=C(CC[C@]1(O)[C@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/t16-,17+,19+,20+/m1/s1 308.27 BXGC0019502 Geranyl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside C21H36O10 AWDKYYYAAQQLEF-XRSPUIAPSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](OC/C=C(/CCC=C(C)C)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7+/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol 448.23 15624181 BXGC0019503 (8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8, C19H26O6 MKEUEUUTTBUCBV-YEISEWTASA-N CC(=O)O[C@@H]1C[C@@H]([C@@H]2[C@]1(C)C[C@H]1[C@H](C[C@H]2C)OC(=O)C1=C)OC(=O)C InChI=1S/C19H26O6/c1-9-6-14-13(10(2)18(22)25-14)8-19(5)16(24-12(4)21)7-15(17(9)19)23-11(3)20/h9,13-17H,2,6-8H2,1,3-5H3/t9-,13-,14+,15+,16-,17-,19-/m1/s1 350.17 131876437 BXGC0019504 n.a C24H32O7 GYNRCHNCFPXZSR-QQAMXHONSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@H]2C(=O)[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O7/c1-21-8-5-14(25)11-23(21,29)9-6-16-18(21)19(27)20(28)22(2)15(7-10-24(16,22)30)13-3-4-17(26)31-12-13/h3-4,12,14-16,18,20,25,28-30H,5-11H2,1-2H3/t14-,15+,16+,18-,20+,21+,22-,23-,24-/m0/s1 432.21 BXGC0019505 Cynaustraline C15H27NO4 BWQSLRZZOVFVHJ-XPCVCDNBSA-N CC([C@@](C(=O)OC[C@@H]1CCN2[C@@H]1CCC2)([C@@H](O)C)O)C InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13+,15-/m0/s1 [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 285.19 7565610 BXGC0019506 ISOPHYSALIN G C28H30O10 JMNMXSXLYDOMTI-ZIKQACNZSA-N O[C@H]1CC(=O)[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3([C@@]42O[C@@]21OC[C@@H]1[C@@]([C@@H]4C2=O)(C)C[C@H]3OC1=O)C)C InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-16(23)21(32)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)22(33)37-25/h4-5,8,13-16,18-19,29,34H,6-7,9-11H2,1-3H3/t13-,14+,15-,16+,18-,19+,23-,24+,25+,26+,27-,28+/m1/s1 526.18 44577485 CHEMBL502380 BXGC0019507 n.a C21H28O5 PMVQDYBTFTZMHF-YCRPNKLZSA-N COC(=O)[C@@]12CCCC([C@@H]2CC(=O)c2c1c(O)c(c(c2)C(C)C)O)(C)C InChI=1S/C21H28O5/c1-11(2)12-9-13-14(22)10-15-20(3,4)7-6-8-21(15,19(25)26-5)16(13)18(24)17(12)23/h9,11,15,23-24H,6-8,10H2,1-5H3/t15-,21+/m0/s1 360.19 BXGC0019508 Scutellarein-7-rutinoside C27H30O15 CMAUMDKYDZZLTH-CATNFWIESA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(cc1)O InChI=1S/C27H30O15/c1-9-18(30)22(34)24(36)26(39-9)38-8-16-20(32)23(35)25(37)27(42-16)41-15-7-14-17(21(33)19(15)31)12(29)6-13(40-14)10-2-4-11(28)5-3-10/h2-7,9,16,18,20,22-28,30-37H,8H2,1H3/t9-,16+,18-,20+,22+,23-,24+,25+,26+,27+/m0/s1 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 5321203 BXGC0019509 Bauhinoxepin J C15H12O4 LAAFMXBDDPXIKZ-UHFFFAOYSA-N COC1=CC(=O)C2=C(C1=O)CCc1c(O2)cccc1 InChI=1S/C15H12O4/c1-18-13-8-11(16)15-10(14(13)17)7-6-9-4-2-3-5-12(9)19-15/h2-5,8H,6-7H2,1H3 3-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione 256.07 16680047 CHEMBL227903 BXGC0019510 n.a C30H46O3 ZBLJUKXHJXKSQW-BHWXLCPMSA-N C[C@@H]([C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H46O3/c1-18(8-7-9-19(2)26(32)33)22-16-20(3)25-21-10-11-23-27(4,5)24(31)12-13-30(23)17-29(21,30)15-14-28(22,25)6/h9,18,20-23,25H,7-8,10-17H2,1-6H3,(H,32,33)/b19-9+/t18-,20+,21+,22-,23+,25+,28-,29+,30-/m1/s1 454.34 BXGC0019511 Ternatin C19H18O8 DGUWNYKZOJRCQQ-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O InChI=1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxychromen-4-one 374.1 5459184 CHEMBL73991 BXGC0019512 n.a C29H43NO8 LLGHSWVULYVFOZ-NOQVNGEWSA-N COC(=O)N1C[C@@H](C)C[C@@H]2[C@@H]1[C@@H](C)[C@]1(O2)C[C@H](O)[C@H]2C(=C1C)C(=O)[C@@H]1[C@H]2CC[C@H]2[C@]1(C)[C@@H](O)[C@@H]([C@H](C2)O)O InChI=1S/C29H43NO8/c1-12-8-19-23(30(11-12)27(36)37-5)14(3)29(38-19)10-18(32)21-16-7-6-15-9-17(31)24(33)26(35)28(15,4)22(16)25(34)20(21)13(29)2/h12,14-19,21-24,26,31-33,35H,6-11H2,1-5H3/t12-,14+,15+,16-,17-,18-,19+,21-,22-,23-,24+,26-,28-,29-/m0/s1 533.3 BXGC0019513 excoecarin R2 C40H64O11 UJSMZYAHJLWZEJ-XNXRJZLISA-N C=C[C@@]1(C)CC[C@@H]2C(O1)(C)CC[C@@H]([C@@]2(C)CC(=O)OC[C@@H]([C@@]1(C)CCC2[C@](O1)(C)CC[C@H]([C@@]2(C)CC(=O)O)C(C(=O)O)(C)C)O)C(C(=O)O)(C)C InChI=1S/C40H64O11/c1-12-35(6)17-13-26-37(8,25(34(4,5)32(47)48)14-18-38(26,9)50-35)22-30(44)49-23-28(41)40(11)20-16-27-36(7,21-29(42)43)24(33(2,3)31(45)46)15-19-39(27,10)51-40/h12,24-28,41H,1,13-23H2,2-11H3,(H,42,43)(H,45,46)(H,47,48)/t24-,25+,26-,27?,28- 2-[(2R,5R,6R,8aS)-2-[(1S)-2-[2-[(2R,4aS,5R,6S)-6-(2-carboxypropan-2-yl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]acetyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid 720.44 101226788 BXGC0019514 1-methyl-2-pentadec-6-enylquinolin-4-one C25H37NO IQBLVLZFKVROKG-UHFFFAOYSA-N CCCCCCCCC=CCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C25H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h10-11,16-17,19-21H,3-9,12-15,18H2,1-2H3 1-methyl-2-pentadec-6-enylquinolin-4-one 367.29 6325679 BXGC0019515 (4alpha->8)-bis-4'-O-methylgallocatechin C32H30O14 ISROEXZIVCZASE-AVFWISQGSA-N COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(c2[C@@H]1c2c(O)cc(cc2O[C@@H]([C@H]1O)c1cc(O)c(c(c1)O)OC)O)O InChI=1S/C32H30O14/c1-43-31-18(37)3-11(4-19(31)38)28-22(41)9-14-15(34)10-17(36)25(30(14)46-28)26-24-16(35)7-13(33)8-23(24)45-29(27(26)42)12-5-20(39)32(44-2)21(40)6-12/h3-8,10,22,26-29,33-42H,9H2,1-2H3/t22-,26-,27-,28+,29+/m0/s1 (2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3S,4S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 638.16 53344581 CHEMBL1814390 BXGC0019516 Hydroxyisodaucenal C15H22O2 PCZBIBVQEWVBFK-GNXJLENFSA-N O=CC1=CC[C@@]2([C@@H](CC1)C(O)(CC2)C(=C)C)C InChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3/t13-,14+,15?/m1/s1 (3aR,8aR)-3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde 234.16 15109135 BXGC0019517 RETROFRACTAMIDE C C20H27NO3 PAXQNYHJDFKFEU-FIFLTTCUSA-N CC(CN=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)O)C InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+ (2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide 329.2 25255091 CHEMBL271630 BXGC0019518 n.a C19H30O3 NRRGYVQICKWYRF-FWQBRMTLSA-N O=C1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CCC2)C)C InChI=1S/C19H30O3/c1-18-6-3-4-13(18)12-9-15(21)14-8-11(20)5-7-19(14,2)17(12)16(22)10-18/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14+,15-,16+,17+,18-,19-/m0/s1 (5S,6S,8S,9S,10S,11R,13S,14S)-6,11-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 306.22 99574441 BXGC0019519 MYRICANANIN C C20H22O4 KNELQMDBXBOTFN-UHFFFAOYSA-N COc1cc2CCCCC(=O)CCc3cc(c(c1O)c2)c(O)cc3 InChI=1S/C20H22O4/c1-24-19-12-14-4-2-3-5-15(21)8-6-13-7-9-18(22)16(10-13)17(11-14)20(19)23/h7,9-12,22-23H,2-6,8H2,1H3 326.15 44579884 CHEMBL522962 BXGC0019520 Anolobine C17H15NO3 LTSPCGWFQLHECP-CYBMUJFWSA-N Oc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1 InChI=1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/t13-/m1/s1 281.11 164710 50202287 CHEMBL257746 BXGC0019521 Deoxycalyxin A C35H34O7 BCKIYNIEMIFBBI-VQIRUFDZSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@@H](/C=C/c1ccc(cc1)O)CCCCc1ccc(cc1)O InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-25-11-19-29(38)20-12-25)26(14-6-24-9-17-28(37)18-10-24)5-3-2-4-23-7-15-27(36)16-8-23/h6-22,26,36-38,40-41H,2-5H2,1H3/b14-6+,21-13+/t26-/m1/s1 (E)-1-[3-[(E,3R)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2,4-dihydroxy-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 566.23 44559997 CHEMBL393708 BXGC0019522 shihunine C12H13NO2 YWAAZZCPWLHJAN-UHFFFAOYSA-N CN1CCCC21OC(=O)c1c2cccc1 InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3 1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-one 203.09 168974 BXGC0019523 4,4'-Binecatorone C30H14N4O6 QAHVAYSWBCJFAX-UHFFFAOYSA-N Oc1ccc2c(c1)c1nccc3c1c(n2)C(=O)C(=C3C1=C(O)C(=O)c2c3c1ccnc3c1c(n2)ccc(c1)O)O InChI=1S/C30H14N4O6/c35-11-1-3-17-15(9-11)23-21-13(5-7-31-23)19(27(37)29(39)25(21)33-17)20-14-6-8-32-24-16-10-12(36)2-4-18(16)34-26(22(14)24)30(40)28(20)38/h1-10,35-38H 526.09 136908888 BXGC0019524 6-Methoxynaringenin C16H14O6 FCXRFTLSXMRXTM-UHFFFAOYSA-N COc1c(O)cc2c(c1O)C(=O)CC(O2)c1ccc(cc1)O InChI=1S/C16H14O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-5,7,12,17,19-20H,6H2,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one 302.08 5322074 BXGC0019525 brusatol C26H32O11 ZZZYHIMVKOHVIH-VILODJCFSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 520.19 73432 BXGC0019526 MAIZBVUEICRYMG-ZIAGYGMSSA-N C15H26O2 MAIZBVUEICRYMG-ZIAGYGMSSA-N OCCCC(=C)[C@H]1CC([C@@H]1CCC(=O)C)(C)C InChI=1S/C15H26O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h13-14,16H,1,5-10H2,2-4H3/t13-,14-/m1/s1 4-[(1R,4S)-4-(5-hydroxypent-1-en-2-yl)-2,2-dimethylcyclobutyl]butan-2-one 238.19 12097073 BXGC0019527 beta-acetoxyisovalerylshikonin C23H26O8 BQSAGDWOHVQNFB-GOSISDBHSA-N O=C(CC(OC(=O)C)(C)C)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C23H26O8/c1-12(2)6-9-18(30-19(28)11-23(4,5)31-13(3)24)14-10-17(27)20-15(25)7-8-16(26)21(20)22(14)29/h6-8,10,18,25-26H,9,11H2,1-5H3/t18-/m1/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate 430.16 69295815 BXGC0019528 n.a C21H20O9 QKPDYSSHOSPOKH-WFMVXBLUSA-N OC[C@@H]1O[C@H](Oc2cc(C)cc3c2C(=O)c2c(C3=O)cccc2O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m0/s1 8-hydroxy-3-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 416.11 46905240 CHEMBL1159599 BXGC0019529 Desmanthin 1 C28H24O16 IXDHJNNHLVGCLC-PEBDGCJOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(C)[C@@H](C([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8?,19-,23?,26-,28-/m0/s1 [(2S,3S,5R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate 616.11 44259450 BXGC0019530 n.a C16H18O4 YKKRVCMWZAUCPQ-GOEBONIOSA-N CCO[C@H]1[C@@H](Oc2c1c1oc(=O)ccc1cc2)C(C)C InChI=1S/C16H18O4/c1-4-18-16-13-11(19-14(16)9(2)3)7-5-10-6-8-12(17)20-15(10)13/h5-9,14,16H,4H2,1-3H3/t14-,16+/m0/s1 274.12 BXGC0019531 2,3-Dimethoxy-4-phenyl-1H-phenalen-1-one C21H16O3 NUGBKGKAXZOPHR-UHFFFAOYSA-N COC1=C(OC)c2c(ccc3c2c(C1=O)ccc3)c1ccccc1 InChI=1S/C21H16O3/c1-23-20-18-15(13-7-4-3-5-8-13)12-11-14-9-6-10-16(17(14)18)19(22)21(20)24-2/h3-12H,1-2H3 2,3-dimethoxy-4-phenylphenalen-1-one 316.11 85730244 BXGC0019532 14-Bromopentadecanoic acid C15H29BrO2 WRTRWKSMUPMRHR-UHFFFAOYSA-N CC(CCCCCCCCCCCCC(=O)O)Br InChI=1S/C15H29BrO2/c1-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15(17)18/h14H,2-13H2,1H3,(H,17,18) 14-bromopentadecanoic acid 320.14 543912 BXGC0019533 n.a C26H30O4 LOMFVXOLTBGKBK-CVUHLLMESA-N C/C=C\c1cc(ccc1OC(C)C)[C@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O InChI=1S/C26H30O4/c1-6-7-18-14-19(9-13-24(18)29-17(4)5)25-15-23(28)21-11-12-22(27)20(26(21)30-25)10-8-16(2)3/h6-9,11-14,17,25,27H,10,15H2,1-5H3/b7-6-/t25-/m1/s1 406.21 BXGC0019534 10-O-Acetylmonotropein C18H24O12 GGTOQZXEDWBWCF-MNIQVYHASA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@](O)(C=C3)COC(=O)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H24O12/c1-7(20)28-6-18(26)3-2-8-9(15(24)25)5-27-16(11(8)18)30-17-14(23)13(22)12(21)10(4-19)29-17/h2-3,5,8,10-14,16-17,19,21-23,26H,4,6H2,1H3,(H,24,25)/t8-,10-,11-,12-,13+,14-,16+,17+,18+/m1/s1 (1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid 432.13 6324939 BXGC0019535 Kurchessine C25H44N2 YTNIUPZRMQLHNV-MPSVKVMESA-N CN([C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2[C@@H](N(C)C)C)C)C1)C)C InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20?,21?,22?,23?,24-,25+/m0/s1 (3S,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine 372.35 5318885 BXGC0019536 parkeol C30H50O MLVSYGCURCOSKP-FXCPCPCLSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1 (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 12313974 BXGC0019537 n.a C14H20O7 ILRCGYURZSFMEG-MQLXINIDSA-N OC[C@@H]1O[C@@H](OCCc2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11+,12+,13-,14+/m0/s1 (2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol 300.12 94005085 BXGC0019538 benzyl glucopyranoside C13H18O6 GKHCBYYBLTXYEV-UJPOAAIJSA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 270.11 188977 CHEMBL2336738 BXGC0019539 Butylhydroxytoluene C11H16O KUNNUNBSGQSGDY-UHFFFAOYSA-N CCCCc1cccc(c1O)C InChI=1S/C11H16O/c1-3-4-7-10-8-5-6-9(2)11(10)12/h5-6,8,12H,3-4,7H2,1-2H3 2-butyl-6-methylphenol 164.12 15570435 BXGC0019540 5-Methoxypodophyllotoxin-4-Beta-D-Glucoside C28H32O13 NXVJTGLCCSFGAT-QNDDJFOYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1 (5R,5aR,8aR,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 576.18 161177 CHEMBL503644 BXGC0019541 [(3S,6S)-2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran-3-yl]beta-D-glucopyranoside C16H28O7 RHGDBFCADWPFBW-NBGILSABSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@](OC2(C)C)(C)C=C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O7/c1-5-16(4)7-6-10(15(2,3)23-16)22-14-13(20)12(19)11(18)9(8-17)21-14/h5,9-14,17-20H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,16-/m1/s1 (2S,3R,4S,5S,6R)-2-[(3S,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 332.18 101093957 BXGC0019542 2BETA,3BETA,4BETA-TRIHYDROXYCELAPANOL C35H40O12 NDGYPTLRFYJRBP-SJXUQEJZSA-N CC(=O)O[C@H]1[C@@H]2C[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@@H]([C@]3(C)O)OC(=O)C)OC(=O)C)OC2(C)C InChI=1S/C35H40O12/c1-19(36)42-25-24-18-35(47-32(24,4)5)33(6,27(25)45-30(39)22-14-10-8-11-15-22)28(46-31(40)23-16-12-9-13-17-23)26(43-20(2)37)29(34(35,7)41)44-21(3)38/h8-17,24-29,41H,18H2,1-7H3/t24-,25-,26-,27-,28-,29-,33+,34-,35+/m0/s1 652.25 76323428 CHEMBL2272207 BXGC0019543 methionine C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-M [O-]C(=O)[C@H](CCSC)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1 (2S)-2-amino-4-methylsulfanylbutanoate 148.04 5460892 BXGC0019544 3,3-DIMETHYLPENTANE C7H16 AEXMKKGTQYQZCS-UHFFFAOYSA-N CCC(CC)(C)C InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3 3,3-dimethylpentane 100.13 11229 CHEMBL3188231 BXGC0019545 n.a C26H42O3 RBDBYUSQLNFUGJ-UZQCKINESA-N CCCC/C=C\CCCCCCCCCCCc1cc(=O)c2c(o1)CCC[C@@H]2O InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-21-24(28)26-23(27)19-17-20-25(26)29-22/h5-6,21,23,27H,2-4,7-20H2,1H3/b6-5-/t23-/m0/s1 402.31 BXGC0019546 Tecleabine C18H19NO4 YAAZBRKEIHCVOT-UHFFFAOYSA-N COc1cc(OCC=C(C)C)c2c(c1)c(OC)c1c(n2)occ1 InChI=1S/C18H19NO4/c1-11(2)5-7-22-15-10-12(20-3)9-14-16(15)19-18-13(6-8-23-18)17(14)21-4/h5-6,8-10H,7H2,1-4H3 4,6-dimethoxy-8-(3-methylbut-2-enoxy)furo[2,3-b]quinoline 313.13 641762 BXGC0019547 2-Vinylthiophene C6H6S ORNUPNRNNSVZTC-UHFFFAOYSA-N C=Cc1cccs1 InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2 2-ethenylthiophene 110.02 519642 BXGC0019548 n.a C19H24O6 ZTWGPLAYNYLUSL-YKUFKEQRSA-N O=C(C(C)C)O[C@H]1CC(=C2[C@]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)(O)C(=CC2=O)C)C InChI=1S/C19H24O6/c1-8(2)17(21)24-13-6-9(3)15-12(20)7-10(4)19(15,23)16-14(13)11(5)18(22)25-16/h7-8,11,13-14,16,23H,6H2,1-5H3/t11-,13-,14+,16-,19+/m0/s1 348.16 BXGC0019549 glucobrassicin C16H20N2O9S2 DNDNWOWHUWNBCK-ADSQBLAHSA-N OC[C@H]1OC(S/C(=N/OS(=O)(=O)O)/Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16?/m1/s1 [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate 448.06 5484743 BXGC0019550 khasianine C39H63NO11 KRQDMAXNTWLTDZ-KCNAIUQRSA-N OCC1OC(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20?,22+,23-,24+,25+,26 721.44 341948 CHEMBL1977776 BXGC0019551 Gardenone C13H22O3 UMZZGLBLVAIHPM-BJEKPXQXSA-N CCO[C@@]1(C)OCC2[C@@H]1CC(=O)CC2(C)C InChI=1S/C13H22O3/c1-5-15-13(4)10-6-9(14)7-12(2,3)11(10)8-16-13/h10-11H,5-8H2,1-4H3/t10-,11?,13-/m0/s1 (3S,3aS)-3-ethoxy-3,7,7-trimethyl-3a,4,6,7a-tetrahydro-1H-2-benzofuran-5-one 226.16 5317526 BXGC0019552 3''-O-beta-D-Glucopyranosyl-alpha-rhamnoisorobin C27H30O15 GNUBKCNADKGDBF-UTJHWTEBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2O)C)Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(31)25(42-26-22(36)20(34)18(32)15(8-28)41-26)23(37)27(38-9)39-12-6-13(30)16-14(7-12)40-24(21(35)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20,22-23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20-,22+,23+,25+,26-,27-/m0/s1 7-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 102084237 BXGC0019553 n.a C15H18O2 PEJFNBVBRCLNGJ-HNNXBMFYSA-N Cc1cc2occ(c2c2c1CC[C@](C2)(C)O)C InChI=1S/C15H18O2/c1-9-6-13-14(10(2)8-17-13)12-7-15(3,16)5-4-11(9)12/h6,8,16H,4-5,7H2,1-3H3/t15-/m0/s1 230.13 BXGC0019554 (12E)-6beta,15-Dihydroxylabda-8(20),12-dien-16-oic acid 16,15-lactone C20H30O3 NMJUQUGTCLZQRB-ORQKVXKBSA-N C=C1C[C@@H](O)[C@@H]2[C@]([C@H]1C/C=C/1\CCOC1=O)(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17-,20+/m0/s1 (3E)-3-[2-[(1S,4R,4aS,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one 318.22 16038718 BXGC0019555 Shinanolone C11H12O3 JOCZVRFSKAUXRP-MRVPVSSYSA-N Cc1cc2[C@H](O)CCC(=O)c2c(c1)O InChI=1S/C11H12O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,8,12,14H,2-3H2,1H3/t8-/m1/s1 192.08 5273357 CHEMBL391802 BXGC0019556 n.a C27H32O15 BYALYZGUSBVZQP-YUCROBFFSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@]([C@@H]1O)(O)CO InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24-,25+,26-,27-/m1/s1 596.17 BXGC0019557 naringin C27H32O14 DFPMSGMNTNDNHN-JJLSSNRUSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 580.18 25075 BXGC0019558 Berkazaphilone A C13H16O3 CHORXUQBNMRTBR-HKBNWMJQSA-N C/C=C/C1=CC2=CC(=O)[C@H]([C@@H]([C@H]2CO1)O)C InChI=1S/C13H16O3/c1-3-4-10-5-9-6-12(14)8(2)13(15)11(9)7-16-10/h3-6,8,11,13,15H,7H2,1-2H3/b4-3+/t8-,11+,13+/m1/s1 (7S,8R,8aR)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one 220.11 57379196 BXGC0019559 Methyl rhodinolate C11H20O2 ZFLPOPCZMXGUOJ-SNVBAGLBSA-N COC(=O)C[C@@H](CCC=C(C)C)C InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3/t10-/m1/s1 methyl (3R)-3,7-dimethyloct-6-enoate 184.15 10976170 BXGC0019560 tenuigenin C30H45ClO6 CWHJIJJSDGEHNS-UHFFFAOYSA-N ClCC1CC2C(C3=C1C1CC(C)(C)CCC1(CC3)C(=O)O)(C)CCC1C2(C)CC(O)C(C1(C)C(=O)O)O InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37) 13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid 536.29 200662 BXGC0019561 criofolinine C21H22N2O6 IIBGFVKPIHLAEW-DYRGRVSNSA-N COC(=O)[C@H]1[C@H](O)CC[C@@H]2[C@@H]1[C@@]1(O)N(C2=O)CCc2c(C1=O)[nH]c1c2cccc1 InChI=1S/C21H22N2O6/c1-29-20(27)15-14(24)7-6-12-16(15)21(28)18(25)17-11(8-9-23(21)19(12)26)10-4-2-3-5-13(10)22-17/h2-5,12,14-16,22,24,28H,6-9H2,1H3/t12-,14-,15+,16+,21+/m1/s1 398.15 101894431 BXGC0019562 n.a C30H44O8 OOROMEHRXBCUBC-MYDGMHNISA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)C[C@@H]([C@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)O)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O8/c1-16-26(33)21(35-4)14-25(37-16)38-19-5-8-28(2)18(12-19)13-23(31)30-10-6-20(17-11-24(32)36-15-17)29(3,27(30)34)9-7-22(28)30/h11,16,18-23,25-26,31,33H,5-10,12-15H2,1-4H3/t16-,18+,19+,20-,21-,22-,23+,25+,26+,28+,29-,30-/m1/s1 532.3 76285478 BXGC0019563 Lucidumoside A C26H34O14 FLJQUNOIHGJLJL-RTYBPYBCSA-N CCOC(c1ccc(c(c1)O)O)COC(=O)C[C@@H]1C(=CO[C@H](/C/1=C\C)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O InChI=1S/C26H34O14/c1-3-13-14(8-20(30)37-11-19(36-4-2)12-5-6-16(28)17(29)7-12)15(24(34)35)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h3,5-7,10,14,18-19,21-23,25-29,31-33H,4,8-9,11H2,1-2H3,(H,34,35)/b13-3-/t14-,18+,19?,21+,22-,23+,25-,26?/m0/s1 (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid 570.19 6476721 BXGC0019564 notoginsenoside-R6 C48H82O19 YPUHYSBFIMWSEC-OEHDJSDTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)C[C@@H]([C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11- (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phen 962.55 73351440 CHEMBL2368594 BXGC0019565 n.a C9H12O4 DGMSJCVOBYTYTE-RKDXNWHRSA-N OC[C@H]([C@@H](c1ccc(cc1)O)O)O InChI=1S/C9H12O4/c10-5-8(12)9(13)6-1-3-7(11)4-2-6/h1-4,8-13H,5H2/t8-,9-/m1/s1 184.07 131178377 BXGC0019566 Corycavidine C22H25NO5 YRAXYDGEEARNTF-ZDUSSCGKSA-N COc1c(OC)ccc2c1CN(C)CCc1c(C(=O)[C@H]2C)cc2c(c1)OCO2 InChI=1S/C22H25NO5/c1-13-15-5-6-18(25-3)22(26-4)17(15)11-23(2)8-7-14-9-19-20(28-12-27-19)10-16(14)21(13)24/h5-6,9-10,13H,7-8,11-12H2,1-4H3/t13-/m0/s1 383.17 12304035 BXGC0019567 polygalaxanthone III C25H28O15 LLJUCXMVRPAONX-AYATVRNWSA-N COc1cc2c(cc1O)oc1c(c2=O)c(O)c(c(c1)O)[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20+,21-,22+,23+,24-,25-/m1/s1 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one 568.14 11169063 BXGC0019568 3Beta-O-(Beta-D-Diginosyl)-8,14-Dihydroxy-5Beta,14Beta-Card-20(22)-Dienolide C30H46O8 UZWLNBWIIKVXSW-QFUJVLJYSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]2([C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)O)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-17-26(32)22(35-4)15-25(37-17)38-20-6-9-27(2)19(14-20)5-11-29(33)23(27)8-10-28(3)21(7-12-30(28,29)34)18-13-24(31)36-16-18/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1 3-[(3S,5R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 44425148 CHEMBL229260 BXGC0019569 n.a C17H21NO3 LPCKPBWOSNVCEL-DXCKQFNASA-N CO[C@H]1C=C[C@]23[C@@H](C1)Oc1c3c(ccc1O)CN(CC2)C InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(20-2)9-14(17)21-16-13(19)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m0/s1 287.15 BXGC0019570 Croweacin C11H12O3 VGXJTTXSNPYTSK-UHFFFAOYSA-N C=CCc1ccc2c(c1OC)OCO2 InChI=1S/C11H12O3/c1-3-4-8-5-6-9-11(10(8)12-2)14-7-13-9/h3,5-6H,1,4,7H2,2H3 4-methoxy-5-prop-2-enyl-1,3-benzodioxole 192.08 5316141 BXGC0019571 picrasidine C C29H26N4O4 FNSOWPJAPJEOEO-UHFFFAOYSA-N COC(C(=O)c1nccc2c1[nH]c1c2cccc1)CCc1ncc(c2c1[nH]c1c2cccc1OC)OC InChI=1S/C29H26N4O4/c1-35-21-10-6-8-18-24-23(37-3)15-31-20(27(24)33-25(18)21)11-12-22(36-2)29(34)28-26-17(13-14-30-28)16-7-4-5-9-19(16)32-26/h4-10,13-15,22,32-33H,11-12H2,1-3H3 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-2-methoxy-1-(9H-pyrido[3,4-b]indol-1-yl)butan-1-one 494.2 5315685 CHEMBL1086620 BXGC0019572 Isoaltholactone C13H12O4 ZKIRVBNLJKGIEM-XYJRDEOASA-N O=C1C=C[C@H]2[C@@H](O1)[C@@H](O)[C@@H](O2)c1ccccc1 InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11-,12-,13+/m0/s1 (2S,3S,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one 232.07 10399033 BXGC0019573 n.a C14H16O2 YNQGTNZWBMDNRZ-VHYPUYLQSA-N C/C=C/C#CC#C/C=C/CCC(=O)CCO InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h2-3,8-9,15H,10-13H2,1H3/b3-2+,9-8+ 216.12 BXGC0019574 Dihydroconessine C24H42N2 ZUKZAQFFEBCYLE-UNMYTKLRSA-N CN([C@H]1CC[C@]2(C(C1)CCC1C2CC[C@]23C1CC[C@@H]3C(N(C2)C)C)C)C InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16?,17?,18-,19?,20+,21?,22?,23-,24-/m0/s1 358.33 5316698 BXGC0019575 methyl 9-dodecenoate C13H24O2 DUWQEMMRMJGHSA-UHFFFAOYSA-N CCC=CCCCCCCCC(=O)OC InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3 methyl dodec-9-enoate 212.18 534675 BXGC0019576 n.a C24H26O6 LERNWSHUQATAEP-UHFFFAOYSA-N COc1cc2oc3cc(O)c4c(c3c(=O)c2c(c1CC=C(C)C)O)CCC(O4)(C)C InChI=1S/C24H26O6/c1-12(2)6-7-13-16(28-5)11-18-20(21(13)26)22(27)19-14-8-9-24(3,4)30-23(14)15(25)10-17(19)29-18/h6,10-11,25-26H,7-9H2,1-5H3 5,11-dihydroxy-9-methoxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one 410.17 118735083 CHEMBL3421659 BXGC0019577 Veratensine C37H59NO11 SGYGAUUUPXBOSA-PTSVTHRZSA-N CCC(C(=O)O[C@H]1CC[C@]2(C3[C@]1(O)O[C@]12CC2[C@@](C1[C@@H](C3)O)(O)C(OC(=O)C(CC)(O)C)[C@@H](C1C2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)C)C InChI=1S/C37H59NO11/c1-8-19(4)30(41)47-25-12-13-32(5)23-14-22(39)28-35(32,49-37(23,25)46)15-21-20-17-38-16-18(3)10-11-24(38)34(7,44)26(20)27(40)29(36(21,28)45)48-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19?,20?,21?,22+,23?,24-,25-,26?,27+,2 693.41 45690 BXGC0019578 callyspongynic acid C32H38O3 DDVIOADGWIMPIO-ISGQOPDGSA-N C#C[C@H](/C=C/CCCCCC#CC#CCCCC#CCCCC#CCCCCCC#CC(=O)O)O InChI=1S/C32H38O3/c1-2-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)35/h1,27,29,31,33H,3,5,7-8,10,12,17-26H2,(H,34,35)/b29-27+/t31-/m1/s1 (E,30S)-30-hydroxydotriacont-28-en-2,9,14,19,21,31-hexaynoic acid 470.28 636783 CHEMBL465330 BXGC0019579 n.a C30H48O2 XFQPYAUNERUHMH-IFQADADASA-N OC[C@@]1(C)CC[C@]2([C@H](C1)[C@]1(C)CCC3=C([C@]1(CC2)C)C=C[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8-9,22-24,31-32H,10-19H2,1-7H3/t22-,23-,24+,26-,27+,28+,29+,30-/m0/s1 440.37 BXGC0019580 3,4-Dimethyl-Pent-2-Enoic Acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-Dimethylamino-Ethyl)-10-Methyl-13-(S)-Methyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Amide C30H52N2O GQPGTQPICSXROA-GGKHHMRBSA-N OC(=N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)/C=C(/C(C)C)\C InChI=1S/C30H52N2O/c1-19(2)20(3)17-28(33)31-23-13-15-29(5)22(18-23)9-10-24-26-12-11-25(21(4)32(7)8)30(26,6)16-14-27(24)29/h17,19,21-27H,9-16,18H2,1-8H3,(H,31,33)/b20-17+/t21-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1 (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3,4-dimethylpent-2-enamide 456.41 44364861 50135155 CHEMBL359415 BXGC0019581 3-Epi-20-Hydroxyecdysone C27H44O7 NKDFYOWSKOHCCO-ZKSFWNCQSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19-,20-,21-,22+,24+,25+,26+,27+/m0/s1 (2S,3S,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 70686927 CHEMBL2087157 BXGC0019582 1-Methoxyphenazine C13H10N2O ZYDGCYWJDWIJCS-UHFFFAOYSA-N COc1cccc2c1nc1ccccc1n2 InChI=1S/C13H10N2O/c1-16-12-8-4-7-11-13(12)15-10-6-3-2-5-9(10)14-11/h2-8H,1H3 1-methoxyphenazine 210.08 76137 50347485 CHEMBL1802197 BXGC0019583 (E)-N-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-10,13-Dimethyl-4-Oxo-1,2,3,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide C28H44N2O2 HZOTXNIDOKRKQY-KQFGCDFKSA-N C/C=C(/C(=N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1=O)C)O)\C InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,18-22,24H,9,11-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,24-,27+,28+/m0/s1 (E)-N-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 440.34 44358068 50135158 CHEMBL343780 BXGC0019584 leonuriside C14H20O9 NOQYJICHFNSIFZ-DIACKHNESA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O9/c1-20-7-3-6(16)4-8(21-2)13(7)23-14-12(19)11(18)10(17)9(5-15)22-14/h3-4,9-12,14-19H,5H2,1-2H3/t9-,10-,11+,12-,14+/m1/s1 (2S,3R,4S,5S,6R)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 332.11 14237626 CHEMBL464406 BXGC0019585 n.a C20H34O4 PUEDXDXTWYRMDP-WWBXUTOGSA-N OC[C@]1(O)[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)C[C@@H](CC1(C)C)O InChI=1S/C20H34O4/c1-17(2)9-13(22)10-18(3)14(17)6-7-19-8-12(4-5-15(18)19)20(24,11-21)16(19)23/h12-16,21-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,18-,19-,20+/m1/s1 338.25 137632911 CHEMBL4069143 BXGC0019586 n.a C30H48O5 OXVUXGFZHDKYLS-MQIWQSRXSA-N O[C@@H]1C[C@@]2(C)[C@@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aS,10S,11R,12aR,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 93961278 BXGC0019587 Gomisin D C28H34O10 VLLFEMVDMFTBHG-WJFJJPEGSA-N COc1c(OC)cc2c(c1OC)c1c3cc4c(c1OC[C@H]([C@](C(=O)OC2[C@@](C)(O)[C@H](C3)C)(C)O)C)OCO4 InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14+,25?,27-,28-/m0/s1 530.22 9984471 BXGC0019588 n-Butyl-2-ethylbutylphthalate C18H26O4 CAVFYDHVOPETLG-UHFFFAOYSA-N CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CC InChI=1S/C18H26O4/c1-4-7-12-21-17(19)15-10-8-9-11-16(15)18(20)22-13-14(5-2)6-3/h8-11,14H,4-7,12-13H2,1-3H3 1-O-butyl 2-O-(2-ethylbutyl) benzene-1,2-dicarboxylate 306.18 5315567 BXGC0019589 1,22-Docosanediol C22H46O2 HIBKFQRBONXURO-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C22H46O2/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24/h23-24H,1-22H2 docosane-1,22-diol 342.35 347359 CHEMBL470773 BXGC0019590 3-Teracrylmelazolide B C18H26O4 CCDSUOOQSHYTJB-PMUMKWKESA-N O=C(O[C@@H]1C=C[C@@]2([C@H](C1(C)C)CC(=O)O2)C)CC(=C(C)C)C InChI=1S/C18H26O4/c1-11(2)12(3)9-15(19)21-14-7-8-18(6)13(17(14,4)5)10-16(20)22-18/h7-8,13-14H,9-10H2,1-6H3/t13-,14+,18+/m0/s1 [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate 306.18 5321813 BXGC0019591 MITRAGYNINE C23H30N2O4 LELBFTMXCIIKKX-CGJCNEAHSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16-,19+/m0/s1 methyl (E)-2-[(2S,3R,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 398.22 11741588 CHEMBL107364 BXGC0019592 Sid22405478 C19H20O6 KJWFOHVSTFGWGZ-ODZVBOMLSA-N C/C=C(\C(=O)O[C@H]1[C@@H](O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C19H20O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,15,17,21H,1-4H3/b10-5-/t15-,17-/m0/s1 [(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate 344.13 15945056 CHEMBL1538873 BXGC0019593 Dehydroandrographolide C20H28O4 XMJAJFVLHDIEHF-XKZZETQMSA-N OC[C@]1(C)[C@H](O)CC[C@@]2(C1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16?,17-,19+,20+/m1/s1 4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 332.2 9905648 CHEMBL1326087 BXGC0019594 n.a C43H60O22 QEHQBLYCUVJSGZ-BGSHFNPISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H](/C/2=C\C)CC(=O)O[C@H]2C[C@@H]([C@H](COC3=O)C)[C@@H]([C@H]2C)COC(=O)C[C@@H]2C(=CO[C@H](/C/2=C/C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-14-24-18(4)27-8-21(24)17(3)13-58-39(55)26-16-60-41(20(7-2)23(26)10-31(47)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40 928.36 10795889 BXGC0019595 Espeleton C14H18O3 BVWCFOXBDSMXEP-UHFFFAOYSA-N COc1ccc(cc1C(=O)CC(C)C)C(=O)C InChI=1S/C14H18O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-6,8-9H,7H2,1-4H3 1-(5-acetyl-2-methoxyphenyl)-3-methylbutan-1-one 234.13 3009228 BXGC0019596 Chaenomic acid C C18H30O6 RWRZWXXOIGHLQX-RHCFWTIKSA-N CCC(=O)/C=C/[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O InChI=1S/C18H30O6/c1-2-14(19)10-12-16(21)17(22)13-11-15(20)8-6-4-3-5-7-9-18(23)24/h10-13,15-17,20-22H,2-9H2,1H3,(H,23,24)/b12-10+,13-11+/t15-,16-,17-/m0/s1 (9S,10E,12S,13S,14E)-9,12,13-trihydroxy-16-oxooctadeca-10,14-dienoic acid 342.2 102339346 BXGC0019597 4-[(E)-1,5-Dimethyl-3-oxo-1-hexenyl]benzoic acid methyl ester C16H20O3 AIAXUVMHQWTNBT-ZRDIBKRKSA-N COC(=O)c1ccc(cc1)/C(=C/C(=O)CC(C)C)/C InChI=1S/C16H20O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h5-8,10-11H,9H2,1-4H3/b12-10+ methyl 4-[(E)-6-methyl-4-oxohept-2-en-2-yl]benzoate 260.14 15834297 BXGC0019598 n.a C25H44N2 YTNIUPZRMQLHNV-KLLMKRNDSA-N CN([C@@H]1CC[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C)C InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19+,20-,21+,22-,23+,24-,25+/m0/s1 372.35 BXGC0019599 3beta-[2-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyloxy]-12alpha,16beta-dihydroxy-5alpha-cycloartane-24-one C42H70O14 DSYRZDYTYVSEKM-ZSXGVXLKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)C[C@H](O)[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O14/c1-19(2)21(45)9-8-20(3)29-22(46)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)15-27(47)40(29,39)7)55-37-35(33(51)31(49)24(17-44)54-37)56-36-34(52)32(50)30(48)23(16-43)53-36/h19-20,22-37,43-44,46-52H,8-18H2,1-7H3/t20-,22+,23-,24- 798.48 46848856 CHEMBL1165601 BXGC0019600 xanthene-9-carboxylic acid C14H10O3 VSBFNCXKYIEYIS-UHFFFAOYSA-N OC(=O)C1c2ccccc2Oc2c1cccc2 InChI=1S/C14H10O3/c15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13/h1-8,13H,(H,15,16) 9H-xanthene-9-carboxylic acid 226.06 65736 CHEMBL520 BXGC0019601 n.a C16H10O8 CCVTZKAXOLTFNE-UHFFFAOYSA-N COc1cc(=O)c2c3c1c(O)oc1c3c(c(o2)O)c(cc1=O)OC InChI=1S/C16H10O8/c1-21-7-3-5(17)13-11-9(7)15(19)23-14-6(18)4-8(22-2)10(12(11)14)16(20)24-13/h3-4,19-20H,1-2H3 330.04 BXGC0019602 Protodioscin C51H84O22 LVTJOONKWUXEFR-NDWSBZQQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-4 1048.55 53384936 BXGC0019603 n.a C25H28O7 OHGAQNFIUCKPAY-MRXNPFEDSA-N COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1CC=C(C)C)O)C[C@H](C(=C)C)O)OC InChI=1S/C25H28O7/c1-12(2)7-8-14-18(30-5)11-20-22(23(14)28)24(29)21-15(9-16(26)13(3)4)25(31-6)17(27)10-19(21)32-20/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3/t16-/m1/s1 440.18 BXGC0019604 Benzoylgomisin U C30H34O8 WXANZVVNRUXETF-XOWTYJCDSA-N COc1cc2[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c(c(c3)O)OC InChI=1S/C30H34O8/c1-16-13-19-14-21(31)26(34-4)28(36-6)23(19)24-20(15-22(33-3)27(35-5)29(24)37-7)25(17(16)2)38-30(32)18-11-9-8-10-12-18/h8-12,14-17,25,31H,13H2,1-7H3/t16-,17-,25+/m0/s1 522.23 14890558 BXGC0019605 actein C37H56O11 NEWMWGLPJQHSSQ-PMICRNDLSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)OC([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28 676.38 24764419 BXGC0019606 2-methyldodeca-3,5-diene C13H24 HULVBFBDOCMWOT-HULFFUFUSA-N CCCCCC/C=C/C=C/C(C)C InChI=1S/C13H24/c1-4-5-6-7-8-9-10-11-12-13(2)3/h9-13H,4-8H2,1-3H3/b10-9+,12-11+ (3E,5E)-2-methyldodeca-3,5-diene 180.19 5368943 BXGC0019607 Inuline C32H46N2O8 NNDHDYDFEDRMGH-MVWZWCQKSA-N CO[C@H]1[C@@H]2[C@]3(CCC(C42C(C1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22?,23-,24+,25-,26+,28?,29+,30-,31?, 586.33 24884114 BXGC0019608 n.a C31H52O2 IOIWOCVJQKEBIJ-HAIMYCBVSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C31H52O2/c1-27(2)23-13-16-29(5)19-20-9-11-22-28(3,4)26(33-8)15-18-30(22,6)21(20)10-12-24(29)31(23,7)17-14-25(27)32/h9,21-26,32H,10-19H2,1-8H3/t21-,22-,23-,24-,25-,26-,29-,30+,31-/m0/s1 456.4 BXGC0019609 L-gammaGlu-3-(5-Oxo-3-isoxazolin-2-yl)-L-Ala-OH C11H15N3O7 XXZPYJHULCBZPT-BQBZGAKWSA-N OC(=O)[C@H](Cn1ccc(=O)o1)N=C(CC[C@@H](C(=O)O)N)O InChI=1S/C11H15N3O7/c12-6(10(17)18)1-2-8(15)13-7(11(19)20)5-14-4-3-9(16)21-14/h3-4,6-7H,1-2,5,12H2,(H,13,15)(H,17,18)(H,19,20)/t6-,7-/m0/s1 (2S)-2-amino-5-[[(1S)-1-carboxy-2-(5-oxo-1,2-oxazol-2-yl)ethyl]amino]-5-oxopentanoic acid 301.09 15167929 BXGC0019610 n.a C43H70O15 AYWNHWGQTMCQIV-IRBWRUHMSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4([C@@]5([C@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+ 826.47 BXGC0019611 n.a C16H26O2 CURBMEXSVAURNA-GUYJKWIASA-N CO[C@]12CCC(=O)[C@@](C1)(C)CC[C@@H]1[C@@H]2CC1(C)C InChI=1S/C16H26O2/c1-14(2)9-12-11(14)5-7-15(3)10-16(12,18-4)8-6-13(15)17/h11-12H,5-10H2,1-4H3/t11-,12+,15+,16-/m1/s1 250.19 BXGC0019612 (1R,3R,4S,5S)-3-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-1,4,5-Trihydroxycyclohexane-1-Carboxylic Acid C16H18O9 CWVRJTMFETXNAD-XGVQRKRESA-N O=C(O[C@@H]1C[C@](O)(C[C@@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14-,16+/m0/s1 (1R,3R,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 11870310 CHEMBL1552319 BXGC0019613 ledol C15H26O AYXPYQRXGNDJFU-AOWZIMASSA-N C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1 (1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 92812 BXGC0019614 n.a C21H22O6 PDKHNRSRVURSHL-HNNXBMFYSA-N COc1cc2OC[C@H](C(=O)c2c(c1CC=C(C)C)O)c1ccc(cc1O)O InChI=1S/C21H22O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-9,15,22-24H,6,10H2,1-3H3/t15-/m0/s1 370.14 BXGC0019615 Isoadenolin K C22H30O7 FVWUMQGTOQVUIL-PYFPKMBKSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12C3=C[C@H](O)[C@H](C1)C(=C)[C@H]2O)O)(C)C InChI=1S/C22H30O7/c1-10-12-8-21(17(10)25)14(7-13(12)24)20-9-28-22(21,27)18(26)16(20)19(3,4)6-5-15(20)29-11(2)23/h7,12-13,15-18,24-27H,1,5-6,8-9H2,2-4H3/t12-,13+,15+,16-,17-,18+,20-,21+,22-/m1/s1 406.2 56659536 CHEMBL1802175 BXGC0019616 n.a C30H50O2 VCUCVBNQZJFUDR-HXGPBGDCSA-N C[C@H]1[C@H]2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CC[C@@]1(C)O)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C InChI=1S/C30H50O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21-,22+,24-,26-,27-,28+,29+,30+/m0/s1 442.38 BXGC0019617 n.a C54H92O24 ICJSAPIMMCHSRJ-IZUZYRRNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H] InChI=1S/C54H92O24/c1-22(2)10-9-14-53(7,78-48-43(70)39(66)36(63)29(75-48)21-71-46-41(68)37(64)33(60)26(18-55)72-46)31-13-15-52(6)23-11-12-30-50(3,4)45(25(58)17-51(30,5)24(23)16-32(59)54(31,52)8)77-49-44(40(67)35(62)28(20-57)74-49)76-47-42(69)38(65)34(61)2 1124.6 BXGC0019618 n.a C69H102O31 FVWWKTQCICTOAX-XLWXACFGSA-N COc1ccc(cc1)C=CC(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]3 InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99- 1426.64 BXGC0019619 gentiobiose C12H22O11 DLRVVLDZNNYCBX-GFXIWMCJSA-N OCC1O[C@@H](OCC2O[C@@H](O)C([C@@H]([C@@H]2O)O)O)C([C@@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3?,4?,5-,6-,7-,8-,9?,10?,11-,12-/m1/s1 (2R,4R,5S)-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 342.12 24802156 BXGC0019620 isoborneol C10H18O DTGKSKDOIYIVQL-XKSSXDPKSA-N O[C@@H]1C[C@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1 (1S,3R,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 61060 BXGC0019621 (+)-Axillaridine A C30H42N2O2 ZMAOKPMWBVUQPK-IWDJEAQTSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2=O)N=C(c1ccccc1)O)C)C InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1 N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]benzamide 462.32 3004425 50135147 CHEMBL335133 BXGC0019622 Cuneatin methyl ether C18H14O6 MSPWKPQQHHCXLR-UHFFFAOYSA-N COc1cc2OCOc2cc1c1coc2c(c1=O)ccc(c2)OC InChI=1S/C18H14O6/c1-20-10-3-4-11-15(5-10)22-8-13(18(11)19)12-6-16-17(24-9-23-16)7-14(12)21-2/h3-8H,9H2,1-2H3 326.08 343083 CHEMBL1976532 BXGC0019623 Acumitin C29H22O6 NIFSYUFGZVWGGD-UHFFFAOYSA-N Oc1ccccc1Cc1c(O)c(C(=O)CCc2ccccc2)c2c(c1O)c(=O)c1c(o2)cccc1 InChI=1S/C29H22O6/c30-21-12-6-4-10-18(21)16-20-27(33)24(22(31)15-14-17-8-2-1-3-9-17)29-25(28(20)34)26(32)19-11-5-7-13-23(19)35-29/h1-13,30,33-34H,14-16H2 1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-4-(3-phenylpropanoyl)xanthen-9-one 466.14 10096070 BXGC0019624 6-O-(3,4,5-Trihydroxybenzoyl)-alpha-D-glucopyranose C13H16O10 VGVDLJNNDOFWKT-HQHREHCSSA-N O[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 332.07 11968480 BXGC0019625 Prostratin C22H30O6 BOJKFRKNLSCGHY-HXGSDTCMSA-N OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 390.2 454217 CHEMBL170518 BXGC0019626 ergocalciferol C28H44O MECHNRXZTMCUDQ-DQOHKZOFSA-N OC1CCC(=C)/C(=C\C=C/2\CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12-,24-13- (3Z)-3-[(2Z)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 71299657 BXGC0019627 Spathulenol C15H24O FRMCCTDTYSRUBE-HVNMYJMUSA-N C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)O)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15+/m1/s1 (1aR,4aS,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 220.18 9794468 BXGC0019628 mono-(2-ethylhexyl)phthalate C16H22O4 DJDSLBVSSOQSLW-UHFFFAOYSA-N CCCCC(COC(=O)c1ccccc1C(=O)O)CC InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18) 2-(2-ethylhexoxycarbonyl)benzoic acid 278.15 20393 CHEMBL1867438 BXGC0019629 Methylparaconic acid C6H8O4 WXUISPWOIMGQAO-DMTCNVIQSA-N OC(=O)[C@H]1COC(=O)[C@@H]1C InChI=1S/C6H8O4/c1-3-4(5(7)8)2-10-6(3)9/h3-4H,2H2,1H3,(H,7,8)/t3-,4+/m1/s1 (3R,4R)-4-methyl-5-oxooxolane-3-carboxylic acid 144.04 6951610 BXGC0019630 Licorice glycoside B C35H36O15 DBMYJNREMDOYPY-XMCJHVAISA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+/t27-,29-,30+,31-,32+,33-,34 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 696.21 101938904 BXGC0019631 n.a C30H44O4 SSHDNSCEQSPWIM-RBBQGFHWSA-N O=C1C=C2[C@H]3C[C@@]4(C)C[C@@H]([C@]3(C)CC[C@]2([C@@]2([C@@H]1[C@@]1(C)CC[C@@H](C([C@H]1CC2)(C)C)O)C)C)OC4=O InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21+,22+,23+,26+,27-,28+,29-,30+/m1/s1 468.32 BXGC0019632 N-Methyllindcarpine C19H21NO4 MBKKEBKZSKSAPX-LBPRGKRZSA-N COc1c(O)cc2c3c1c1c(C[C@@H]3N(CC2)C)ccc(c1O)OC InChI=1S/C19H21NO4/c1-20-7-6-11-9-13(21)19(24-3)17-15(11)12(20)8-10-4-5-14(23-2)18(22)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1 (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,11-diol 327.15 91884708 BXGC0019633 n.a C26H42O6 YFIOFUXOTTZTHS-OAAXGKTJSA-N C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C26H42O6/c1-14(27)18-6-7-19-17-5-4-15-12-16(32-24-23(30)22(29)21(28)13-31-24)8-10-25(15,2)20(17)9-11-26(18,19)3/h4,14,16-24,27-30H,5-13H2,1-3H3/t14-,16-,17-,18+,19-,20-,21-,22-,23+,24-,25-,26+/m0/s1 450.3 BXGC0019634 Carenolide N-2 C30H42O7 QXQSONDGTHTLKY-BXNDLAGWSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H42O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h7,13,17,19-20,22-23,25-26,32H,5-6,8-12,14-16H2,1-4H3/t17-,19-,20+,22+,23-,25+,26+,27+,28-,29+,30-/m1/s1 514.29 16756207 CHEMBL388861 BXGC0019635 Sageone C19H22O3 CEIJAQIIDANFLF-UHFFFAOYSA-N O=C1CCC(c2c1c1c(cc2)cc(c(c1O)O)C(C)C)(C)C InChI=1S/C19H22O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10,21-22H,7-8H2,1-4H3 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one 298.16 11011966 CHEMBL1813350 BXGC0019636 n.a C25H30O6 SPZXMDFSIVOCCT-ULWDUUAYSA-N C/C(=C\CC[C@]1(C)O[C@@H]1C)/C(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C InChI=1S/C25H30O6/c1-15(9-8-12-25(5)16(2)31-25)23(29)30-14-24(3,4)13-19-20(26)17-10-6-7-11-18(17)21(27)22(19)28/h6-7,9-11,16,28H,8,12-14H2,1-5H3/b15-9+/t16-,25+/m1/s1 426.2 BXGC0019637 strigol C19H22O6 VOFXXOPWCBSPAA-KCNJUGRMSA-N O=C1O[C@H]2[C@@H](/C/1=C\O[C@@H]1OC(=O)C(=C1)C)CC1=C2C(C)(C)CC[C@@H]1O InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1 (3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one 346.14 5281396 CHEMBL2270918 BXGC0019638 3-[[2-O-(4-O-Acetyl-alpha-L-rhamnopyranosyl)-6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl]oxy]-4',5,7-trihydroxy-3'-methoxyflavone C36H44O22 VJEVXTUVNQQJJL-LDLULOGXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H44O22/c1-11-30(53-12(2)38)27(47)29(49)35(52-11)58-33-26(46)23(43)20(10-51-34-28(48)25(45)22(42)19(9-37)55-34)56-36(33)57-32-24(44)21-16(41)7-14(39)8-18(21)54-31(32)13-4-5-15(40)17(6-13)50-3/h4-8,11,19-20,22-23,25-30,33-37,39-43,45-49H,9-10H2, [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate 828.23 100953253 BXGC0019639 8'-Hydroxyabscisic acid C15H20O5 AVFORCKFTWHFAR-ZSIFGTMLSA-N OC[C@@]1(C)CC(=O)C=C([C@]1(O)/C=C/C(=C\C(=O)O)/C)C InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1 (2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid 280.13 11954194 BXGC0019640 (+)-(8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxylignan C21H28O5 GFMUBOWRQZASFJ-UONOGXRCSA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1cc(OC)c(c(c1)OC)O)C)C InChI=1S/C21H28O5/c1-13(8-15-6-7-17(22)18(10-15)24-3)14(2)9-16-11-19(25-4)21(23)20(12-16)26-5/h6-7,10-14,22-23H,8-9H2,1-5H3/t13-,14+/m0/s1 4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenol 360.19 53359576 CHEMBL1812788 BXGC0019641 n.a C21H24O8 CGRXLBAUHIVAEZ-FLTJSSMESA-N CC(=O)OCC1=C2[C@H](OC(=O)C(=C)C)CC(=C)C(=O)CC[C@]3([C@@H]([C@@H]2OC1=O)O3)C InChI=1S/C21H24O8/c1-10(2)19(24)27-15-8-11(3)14(23)6-7-21(5)18(29-21)17-16(15)13(20(25)28-17)9-26-12(4)22/h15,17-18H,1,3,6-9H2,2,4-5H3/t15-,17-,18-,21+/m1/s1 404.15 BXGC0019642 neovibsanin A C26H38O5 YNJGXQUTVLYUEZ-AKZSVLAMSA-N CO[C@@]1(C)C[C@H]2[C@@]3(O1)C(=CC[C@]([C@H]3/C=C/OC(=O)C=C(C)C)(C)CCC=C(C)C)CO2 InChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-22-16-25(6,28-7)31-26(20,22)21(24)11-14-29-23(27)15-19(3)4/h9-11,14-15,21-22H,8,12-13,16-17H2,1-7H3/b14-11+/t21-,22+,24+,25-,26-/m1/s1 [(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate 430.27 46866590 BXGC0019643 n.a C20H24O4 HUMPYOCQOJFKOK-MHWRWJLKSA-N OC/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/CCC=C(C)C InChI=1S/C20H24O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12,21H,4,8,11,13H2,1-3H3/b16-10+ 328.17 BXGC0019644 n.a C20H28 FWNRILWHNGFAIN-RJFLCFCFSA-N C=C/C(=C/C=C\C(=C/C=C/1\C(=CCCC1(C)C)C)\C)/C InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8-,16-10+,17-13-,19-14+ 268.22 BXGC0019645 Longipinenone C15H22O KTPOZFYJWLGJGH-LPXQKFACSA-N CC1=CC(=O)C2C3[C@@H]1[C@]2(C)CCCC3(C)C InChI=1S/C15H22O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,11-13H,5-7H2,1-4H3/t11-,12?,13?,15+/m1/s1 218.17 101117096 BXGC0019646 Methyl DGLA C21H36O2 QHATYOWJCAQINT-JPFHKJGASA-N CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14H,3-6,9,12,15-20H2,1-2H3/b8-7-,11-10-,14-13- methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate 320.27 5363092 BXGC0019647 sibirioside A C21H28O12 ASHAUBLELZYXKD-ZJKHXSAOSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate 472.16 6326022 BXGC0019648 7-Deacetyl-7-benzoyltaxchinin I C45H48O13 IBBBJODOWHMIJZ-PAVOSUTLSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1(C([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)c1ccccc1)OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C InChI=1S/C45H48O13/c1-25-31(54-26(2)46)23-44(42(4,5)52)34(25)35(48)37(56-40(50)29-18-12-8-13-19-29)43(6)32(55-39(49)28-16-10-7-11-17-28)22-33-45(24-53-33,58-27(3)47)36(43)38(44)57-41(51)30-20-14-9-15-21-30/h7-21,31-33,35-38,48,52H,22-24H2,1-6H3/t31-,32-,3 796.31 5316355 BXGC0019649 Tadehaginoside C21H22O10 XUJRENMDCSKMFE-JSYAWONVSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-12-4-1-11(2-5-12)3-6-17(25)29-10-16-18(26)19(27)20(28)21(31-16)30-15-8-13(23)7-14(24)9-15/h1-9,16,18-24,26-28H,10H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1 [(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 434.12 5321781 CHEMBL3960983 BXGC0019650 n.a C15H26O2 XUAASKRYNOBPBG-AMVBZWJASA-N O[C@@H]1C[C@@]2(C)CCC[C@@]3([C@@H]1C(C)(C)[C@@H](C3)O)C2 InChI=1S/C15H26O2/c1-13(2)11(17)8-15-6-4-5-14(3,9-15)7-10(16)12(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14-,15+/m1/s1 238.19 BXGC0019651 oridonin C20H28O6 SDHTXBWLVGWJFT-CAYOSMHYSA-N C=C1[C@@H]2CCC3[C@](C1=O)([C@@H]2O)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11?,12-,13+,15+,16-,18+,19-,20+/m0/s1 364.19 49867940 BXGC0019652 Laurycolactone B C18H20O5 CHTGFNQFMFSMRT-SGRYNZJISA-N CC1=CC(=O)[C@]2(C1=CC(=O)[C@@]1([C@@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C InChI=1S/C18H20O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h5-6,8,12-15,21H,1-4H3/t8-,12-,13+,14-,15-,17-,18+/m1/s1 316.13 46878903 CHEMBL1081423 BXGC0019653 neokestose C18H32O16 HQFMTRMPFIZQJF-MBBOGVHQSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1OC(O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16?,17-,18+/m1/s1 (3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 504.17 107452 BXGC0019654 n.a C15H16O3 SKNVIAFTENCNGB-GDLCADMTSA-N CC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@H]12)OC(=O)C3=C InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13+,14-/m0/s1 (3aS,9aR,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione 244.11 15558827 BXGC0019655 n.a C12H12O6 NGGKNZCFVQZFGK-MIZYBKAJSA-N CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@H](O)OC=C3C(=O)O2 InChI=1S/C12H12O6/c1-5(13)16-3-6-2-8-10-7(11(14)18-8)4-17-12(15)9(6)10/h2,4,8-10,12,15H,3H2,1H3/t8-,9+,10-,12+/m0/s1 252.06 71766875 BXGC0019656 Thaliglucinone C21H19NO5 ZLVXQJKCDNGHDK-UHFFFAOYSA-N COc1cc(CCN(C)C)c2c3c1oc(=O)c1c3c(cc2)cc2c1OCO2 InChI=1S/C21H19NO5/c1-22(2)7-6-11-8-14(24-3)20-17-13(11)5-4-12-9-15-19(26-10-25-15)18(16(12)17)21(23)27-20/h4-5,8-9H,6-7,10H2,1-3H3 365.13 182266 BXGC0019657 n.a C27H30O15 GXLQUHPXGLZNGE-VWSLVOSVSA-N O[C@H]1[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)C InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26+,27+/m0/s1 594.16 BXGC0019658 n.a C14H20O3 BTNFVOSOJHJRTD-IFIIBHOOSA-N OCCC/C=C/[C@@H]([C@H](/C=C/C#C/C=C/C)O)O InChI=1S/C14H20O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,7-8,10-11,13-17H,6,9,12H2,1H3/b3-2+,10-7+,11-8+/t13-,14-/m0/s1 236.14 BXGC0019659 n.a C10H12O4 DZDKPIKBVMNBEA-ZJUUUORDSA-N OC[C@H]1O[C@H]1c1ccc(c(c1)OC)O InChI=1S/C10H12O4/c1-13-8-4-6(2-3-7(8)12)10-9(5-11)14-10/h2-4,9-12H,5H2,1H3/t9-,10+/m1/s1 196.07 BXGC0019660 Catechin-3-O-Alpha-L-Rhamnopyranoside C21H22O10 VQUPQWGKORWZII-ZUSBORFQSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19-,20+,21-/m0/s1 (2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 434.12 76310272 CHEMBL3109441 BXGC0019661 (5aS)-2,2,4,4-Tetramethyl-5abeta-isopropyl-7-(3-methylbutanoyl)-8,10-dihydroxy-1,2,3,4,5a,10bbeta-hexahydrobenzofuro[2,3-b]benzofuran-1,3-dione C26H32O7 BTVCDTWMBDQZMY-BCHFMIIMSA-N CC(CC(=O)c1c(O)cc(c2c1O[C@@]1([C@H]2C2=C(O1)C(C)(C)C(=O)C(C2=O)(C)C)C(C)C)O)C InChI=1S/C26H32O7/c1-11(2)9-13(27)16-14(28)10-15(29)17-19-18-21(30)24(5,6)23(31)25(7,8)22(18)33-26(19,12(3)4)32-20(16)17/h10-12,19,28-29H,9H2,1-8H3/t19-,26+/m1/s1 (5aR,10bR)-8,10-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-5a-propan-2-yl-10bH-[1]benzofuro[2,3-b][1]benzofuran-1,3-dione 456.21 102521923 CHEMBL4093679 BXGC0019662 Buxamine E C26H44N2 UVGUDMTZIJXYDY-XSWJKVCQSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)N(C)C)C)N InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1 384.35 442970 BXGC0019663 3,5-Dicaffeoylquinic acid C25H24O12 KRZBCHWVBQOTNZ-KBGJWNOUSA-N O=C(O[C@H]1CC(O)(C[C@@H](C1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m0/s1 (3S,5S)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid 516.13 13604688 BXGC0019664 D-Asparagine C4H8N2O3 DCXYFEDJOCDNAF-UWTATZPHSA-N OC(=N)C[C@H](C(=O)O)N InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 (2R)-4-amino-2-azaniumyl-4-oxobutanoate 132.05 439600 DSG CHEMBL1232369 BXGC0019665 n.a C27H30O16 FYBMGZSDYDNBFX-IFOVALFBSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m0/s1 610.15 BXGC0019666 (+)-isoitalicene C15H24 BWAXOYJGXIEEOE-RGCMKSIDSA-N CC1=C[C@H]2[C@]3(CC1)[C@H](C)CC[C@@H]3C2(C)C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,15-/m1/s1 204.19 10987385 BXGC0019667 juspurpurin C26H26O12 XPQQZWSBYLVWQT-BFEIJTHESA-N OC[C@H]1O[C@@H](OCC2=C(C(=O)OC2)C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H26O12/c27-7-19-22(28)23(29)24(30)26(38-19)33-9-14-8-32-25(31)21(14)20(12-1-3-15-17(5-12)36-10-34-15)13-2-4-16-18(6-13)37-11-35-16/h1-6,19-20,22-24,26-30H,7-11H2/t19-,22-,23+,24-,26-/m1/s1 4-[bis(1,3-benzodioxol-5-yl)methyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one 530.14 11049720 BXGC0019668 n.a C17H22O5 RYGKALGARMELFA-OAHLLOKOSA-N O=CC1=C[C@@H](OC(=O)C=C(COC(=O)C)C)C(=CC1(C)C)C InChI=1S/C17H22O5/c1-11(10-21-13(3)19)6-16(20)22-15-7-14(9-18)17(4,5)8-12(15)2/h6-9,15H,10H2,1-5H3/t15-/m1/s1 306.15 BXGC0019669 5-O-Methylmyricetin C16H12O8 DDVGNSDGGWHPQZ-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c(c(o2)c1cc(O)c(c(c1)O)O)O InChI=1S/C16H12O8/c1-23-10-4-7(17)5-11-12(10)14(21)15(22)16(24-11)6-2-8(18)13(20)9(19)3-6/h2-5,17-20,22H,1H3 3,7-dihydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 332.05 5319731 BXGC0019670 n.a C43H70O14 FHLAVHKZODZFKA-NBMPFHOKSA-N CC(=O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1CC[C@]23[C@@H](C1(C)C)[C@H](O)C[C@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C InChI=1S/C43H70O14/c1-20-28(48)29(49)30(50)35(53-20)56-32-31(54-21(2)44)24(47)18-52-36(32)55-26-11-13-43-19-42(43)15-14-39(7)34(41(9)12-10-27(57-41)38(5,6)51)23(46)17-40(39,8)25(42)16-22(45)33(43)37(26,3)4/h20,22-36,45-51H,10-19H2,1-9H3/t20-,22+,23+,24+,2 810.48 BXGC0019671 Mesuaxanthone B C13H8O5 QVQLOWQNIFSVLU-UHFFFAOYSA-N Oc1c(O)ccc2c1oc1cccc(c1c2=O)O InChI=1S/C13H8O5/c14-7-2-1-3-9-10(7)11(16)6-4-5-8(15)12(17)13(6)18-9/h1-5,14-15,17H 1,5,6-trihydroxyxanthen-9-one 244.04 5281652 CHEMBL3093483 BXGC0019672 Evelynin C19H20O7 RESAUZHVVYGGHO-UHFFFAOYSA-N COC1=CC(=O)C(=C(C1=O)OC)CCC(=O)c1ccc(c(c1)OC)OC InChI=1S/C19H20O7/c1-23-15-8-5-11(9-16(15)24-2)13(20)7-6-12-14(21)10-17(25-3)18(22)19(12)26-4/h5,8-10H,6-7H2,1-4H3 2-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione 360.12 46938776 CHEMBL1224594 BXGC0019673 Neohancoside A C21H36O10 OKNPZRJNRSGKME-ZKRIFWAISA-N C=C[C@](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(CCC=C(C)C)C InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13-,14+,15-,16+,17-,18-,19+,20+,21+/m1/s1 (2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 448.23 10972371 BXGC0019674 Muricatacin C17H32O3 VFLQJBVJJLGBKM-JKSUJKDBSA-N CCCCCCCCCCCC[C@@H]([C@H]1CCC(=O)O1)O InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(19)20-16/h15-16,18H,2-14H2,1H3/t15-,16+/m0/s1 (5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one 284.24 11748091 BXGC0019675 Rhein diglucoside C27H28O16 DAWXNKFHSGLRPS-MGOLZIDOSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H28O16/c28-6-13-18(31)21(34)23(36)26(42-13)40-11-3-1-2-9-15(11)20(33)16-10(17(9)30)4-8(25(38)39)5-12(16)41-27-24(37)22(35)19(32)14(7-29)43-27/h1-5,13-14,18-19,21-24,26-29,31-32,34-37H,6-7H2,(H,38,39)/t13-,14-,18-,19+,21+,22+,23-,24-,26-,27-/m1 9,10-dioxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid 608.14 5320960 BXGC0019676 n.a C20H28O4 AZNDIKGKUJHYJB-DTXGANJQSA-N C=C[C@@]1(C)C(=O)C=C2C(=CC[C@H]3[C@@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)[C@H]1O InChI=1S/C20H28O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,13-14,16-17,21,23-24H,1,8,10H2,2-5H3/t13-,14-,16-,17+,19+,20+/m1/s1 (1R,2R,4bR,6R,7R,8aS)-2-ethenyl-1,6,7-trihydroxy-2,4b,8,8-tetramethyl-1,5,6,7,8a,9-hexahydrophenanthren-3-one 332.2 56954823 BXGC0019677 C57H100O8 C57H100O8 HQKOKDBCUSEPCE-FDPJPJEPSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)/C=C\c1ccc(c(c1)OC)O)COC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C57H100O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-55(59)63-49-52(65-57(61)47-45-51-44-46-53(58)54(48-51)62-3)50-64-56(60)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-48,52,58H,4-43,49-50H2,1-3H3/b47-45- [3-docosanoyloxy-2-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] docosanoate 912.74 54608266 BXGC0019678 ophioglonin C16H10O7 XUFSGVREMRKLBR-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)OCc2c1ccc(c2O)O InChI=1S/C16H10O7/c17-6-3-10(19)12-11(4-6)23-15-7-1-2-9(18)13(20)8(7)5-22-16(15)14(12)21/h1-4,17-20H,5H2 3,4,8,10-tetrahydroxy-5H-isochromeno[4,3-b]chromen-7-one 314.04 11461162 CHEMBL480269 BXGC0019679 Mubenoside A C45H72O17 OYDWTLURLATONI-PTCMAQECSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(O)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H72O17/c1-40(2)26-9-12-44(6)27(8-7-21-22-17-41(3,56)13-15-45(22,39(54)55)16-14-43(21,44)5)42(26,4)11-10-28(40)60-38-35(62-37-33(53)30(50)24(48)20-58-37)34(31(51)25(18-46)59-38)61-36-32(52)29(49)23(47)19-57-36/h7,22-38,46-53,56H,8-20H2,1-6H3,(H 2-hydroxy-10-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-ca 884.48 6325707 BXGC0019680 n.a C41H64O12 TXWFEKCXGJREKU-KTSQJCHOSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C)[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3/t20-,23-,24-,25+,26-,27+,28+ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carb 748.44 16216519 BXGC0019681 Tomentolide A C25H22O5 JCKXVEVCXNXGQW-KGLIPLIRSA-N C[C@@H]1Oc2c(C(=O)[C@@H]1C)c1OC(C)(C)C=Cc1c1c2c(cc(=O)o1)c1ccccc1 InChI=1S/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3/t13-,14+/m1/s1 402.15 44257541 BXGC0019682 n.a C21H24O5 MLOLVPCQYYACCM-IRWQIABSSA-N COC(=O)c1cc2oc1C[C@H](CCC1=C[C@H]([C@@H]2C(=C)C)OC1=O)C(=C)C InChI=1S/C21H24O5/c1-11(2)13-6-7-14-9-17(26-20(14)22)19(12(3)4)18-10-15(21(23)24-5)16(8-13)25-18/h9-10,13,17,19H,1,3,6-8H2,2,4-5H3/t13-,17+,19-/m0/s1 356.16 BXGC0019683 Icosanal C20H40O FWBUWJHWAKTPHI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC=O InChI=1S/C20H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h20H,2-19H2,1H3 icosanal 296.31 75458 BXGC0019684 beta-Sitosterol-3-O-beta-D-xylopyranoside C34H58O5 CIGIQYRFUVBHMZ-QLCJHUIXSA-N CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C34H58O5/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(39-32-31(37)30(36)29(35)19-38-32)14-16-33(23,5)28(25)15-17-34(26,27)6/h10,20-22,24-32,35-37H,7-9,11-19H2,1-6H3/t21-,22?,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34-/m1/s1 (2S,3R,4S,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol 546.43 6326040 BXGC0019685 n.a C30H48O7 FRMJDUXGDCKLNQ-OVZPTVENSA-N OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H](O)[C@@]1([C@H]2CC([C@H](C1)O)(C)C)C(=O)O)C)C InChI=1S/C30H48O7/c1-25(2)11-17-16-7-8-20-26(3)12-18(32)23(35)27(4,15-31)19(26)9-10-28(20,5)29(16,6)13-22(34)30(17,24(36)37)14-21(25)33/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37)/t17-,18-,19-,20+,21-,22-,23-,26-,27-,28+,29+,30+/m0/s1 520.34 BXGC0019686 (+)-Miliusane Xvii C20H26O6 MHMOARXJSCYNTK-NATDQCLFSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/C/C=C/C(O)(C)C InChI=1S/C20H26O6/c1-13(6-5-9-19(3,4)24)10-17-20(12-18(23)26-17)11-15(25-14(2)21)7-8-16(20)22/h5,7-10,15,17,24H,6,11-12H2,1-4H3/b9-5+,13-10+/t15-,17-,20+/m1/s1 [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate 362.17 11581316 CHEMBL201637 BXGC0019687 BULBINELONESIDE A C30H28O13 JLUFNXPBLWPPMS-YXJQTQHRSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2c2c(C)cc(c3c2C(=O)c2cccc(c2C3=O)O)O)O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H28O13/c1-10-7-14(34)21-23(24(35)12-5-4-6-13(33)20(12)27(21)38)18(10)22-16(8-15(41-3)19(11(2)32)26(22)37)42-30-29(40)28(39)25(36)17(9-31)43-30/h4-8,17,25,28-31,33-34,36-37,39-40H,9H2,1-3H3/t17-,25-,28+,29-,30-/m1/s1 1-[3-acetyl-2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione 596.15 10393727 CHEMBL208983 BXGC0019688 2,3,4-Tribromo-6-(2,4-Dibromophenoxy)Phenol C12H5Br5O2 FSIJSYKTNOYMTQ-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1cc(Br)c(c(c1O)Br)Br InChI=1S/C12H5Br5O2/c13-5-1-2-8(6(14)3-5)19-9-4-7(15)10(16)11(17)12(9)18/h1-4,18H 2,3,4-tribromo-6-(2,4-dibromophenoxy)phenol 575.62 11978695 50292444 CHEMBL462942 BXGC0019689 hirsuteine C22H26N2O3 TZUGIFAYWNNSAO-AZQGJTAVSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1cccc2)/C(=O)OC InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1 methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 366.19 3037151 BXGC0019690 n.a C50H80O20 QFHYGGXMLQYROM-JMFMUXNGSA-N CC[C@@H]([C@@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@](O2)(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O)C InChI=1S/C50H80O20/c1-8-22(3)35(53)44(61)66-32-20-64-47(43(38(32)56)69-46-42(60)39(57)36(54)24(5)65-46)68-33-16-26(52)15-25-9-10-27-28(49(25,33)7)12-13-48(6)29(27)17-30-34(48)23(4)50(62,70-30)14-11-21(2)19-63-45-41(59)40(58)37(55)31(18-51)67-45/h9,22-24,2 1000.52 BXGC0019691 Hellebrigenin 3-acetate C26H34O7 VIOBLZMEZRNYRR-XDFZRXKSSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1 [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 458.23 267436 BXGC0019692 pinellic acid C18H34O5 MDIUMSLCYIJBQC-MVFSOIOZSA-N CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1 (E,9S,12S,13S)-9,12,13-trihydroxyoctadec-10-enoic acid 330.24 9858729 BXGC0019693 n.a C13H16O4 UDGQJBVBTOPBIQ-UHFFFAOYSA-N OC(=O)CC1CC2=C(C1=O)C(C)(C)CCC2=O InChI=1S/C13H16O4/c1-13(2)4-3-9(14)8-5-7(6-10(15)16)12(17)11(8)13/h7H,3-6H2,1-2H3,(H,15,16) 2-(4,4-dimethyl-3,7-dioxo-1,2,5,6-tetrahydroinden-2-yl)acetic acid 236.1 616835 BXGC0019694 1,8-dimethyl-4-(1-methylethenyl)spiro(4.5)dec-7-ene C15H24 DVBSKQAFCDJNSL-QLFBSQMISA-N CC1=CC[C@@]2(CC1)[C@H](C)CC[C@H]2C(=C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m1/s1 (1R,4S,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene 204.19 90351 BXGC0019695 euphoscopin C C38H44O9 ZMQZEEAERZPRGX-CFAJCEJWSA-N CC(=O)O[C@@H]1[C@H](C)/C=C/C(C)(C)C(=O)C[C@H](/C(=C/[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)c1ccccc1 InChI=1S/C38H44O9/c1-23-18-19-37(6,7)32(41)21-31(45-35(42)28-14-10-8-11-15-28)24(2)20-30-33(46-36(43)29-16-12-9-13-17-29)25(3)22-38(30,47-27(5)40)34(23)44-26(4)39/h8-20,23,25,30-31,33-34H,21-22H2,1-7H3/b19-18+,24-20+/t23-,25-,30+,31-,33+,34-,38-/m1/s1 [(1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-3a,4-diacetyloxy-1-benzoyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate 644.3 15628016 CHEMBL506068 BXGC0019696 excisanin K C20H30O5 NQABJFRJEKCYEC-GFPDKIFBSA-N OC[C@@]1(C)CC[C@@H]([C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)C)O InChI=1S/C20H30O5/c1-10-11-4-5-12-19(3)13(18(2,9-21)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,18+,19-,20-/m0/s1 350.21 10066480 BXGC0019697 7,8-Secoholistylone B C21H22O7 QOWUMGSABYJQDH-MPBGBICISA-N COc1cc(ccc1OC)C(=O)O[C@H]([C@@H](C(=O)C)C)c1ccc2c(c1)OCO2 InChI=1S/C21H22O7/c1-12(13(2)22)20(14-5-8-17-19(9-14)27-11-26-17)28-21(23)15-6-7-16(24-3)18(10-15)25-4/h5-10,12,20H,11H2,1-4H3/t12-,20-/m1/s1 386.14 23251225 CHEMBL3290504 BXGC0019698 Muramine C22H27NO5 HUIJAZQRYSCNED-UHFFFAOYSA-N COc1cc2CCN(C)Cc3c(CC(=O)c2cc1OC)ccc(c3OC)OC InChI=1S/C22H27NO5/c1-23-9-8-15-11-20(26-3)21(27-4)12-16(15)18(24)10-14-6-7-19(25-2)22(28-5)17(14)13-23/h6-7,11-12H,8-10,13H2,1-5H3 3,4,10,11-tetramethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one 385.19 288122 CHEMBL1971249 BXGC0019699 glucoraphenin C12H21NO10S3 ZFLXCZJBYSPSKU-HFUPMICZSA-N OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)CC/C=C/S(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8?/t7-,9-,10+,11-,12+,25?/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate 435.03 5281138 BXGC0019700 Terrestriamide C18H17NO5 QIPDEXHJCVHMKQ-YCRREMRBSA-N COc1cc(/C=C/C(=NCC(=O)c2ccc(cc2)O)O)ccc1O InChI=1S/C18H17NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,20-21H,11H2,1H3,(H,19,23)/b9-3+ (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide 327.11 5321824 CHEMBL3792932 BXGC0019701 dehydrobruceine B C23H26O11 JXTROYJRNXSSKW-XUVISEOFSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)O)C InChI=1S/C23H26O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,12,14-18,25,27-28H,5,7H2,1-4H3/t12-,14-,15-,16-,17-,18+,21+,22-,23+/m1/s1 478.15 101967133 BXGC0019702 (6S,7E,9E,11E)-3-Oxo-13-apo-alpha-caroten-3-one C18H24O3 MIYVERRWVRMENF-YPNYGIKRSA-N C/C(=C\C=C\C(=O)C)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C InChI=1S/C18H24O3/c1-13(7-6-8-15(3)19)9-10-18(21)14(2)11-16(20)12-17(18,4)5/h6-11,21H,12H2,1-5H3/b8-6+,10-9+,13-7+/t18-/m1/s1 288.17 11312272 CHEMBL458039 BXGC0019703 14-Benzoylaconine 8-palmitate C48H75NO11 XJYAAMGGNSBAHN-YADYHMQPSA-N CCCCCCCCCCCCCCCC(=O)O[C@]12[C@@H](O)[C@H](OC)[C@@]3([C@@H]([C@H]1[C@@H](C3)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](CN4CC)(COC)[C@@H](C[C@@H]3OC)O)OC(=O)c1ccccc1)O InChI=1S/C48H75NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-23-26-35(51)60-48-36-32(28-46(54,43(58-6)41(48)52)42(36)59-44(53)31-24-21-20-22-25-31)47-34(56-4)27-33(50)45(30-55-3)29-49(8-2)40(47)37(48)38(57-5)39(45)47/h20-22,24-25,32-34,36-43,50,52,54H,7-19,23 841.53 101670824 BXGC0019704 O-Cinnamoyltaxicin I C29H36O7 LMHMWINKBZRNRU-CRZKUNNMSA-N O=C(O[C@H]1CC[C@@]2(C(C1=C)[C@H](O)[C@]1(O)CC(=O)C(=C([C@H]([C@@H]2O)O)C1(C)C)C)C)/C=C/c1ccccc1 InChI=1S/C29H36O7/c1-16-19(30)15-29(35)25(33)23-17(2)20(36-21(31)12-11-18-9-7-6-8-10-18)13-14-28(23,5)26(34)24(32)22(16)27(29,3)4/h6-12,20,23-26,32-35H,2,13-15H2,1,3-5H3/b12-11+/t20-,23?,24+,25-,26-,28+,29+/m0/s1 496.25 11813040 BXGC0019705 18,19-dehydrocorynoxinic acid B C21H24N2O4 ZGSZUQKKUBVUPV-HCFCNZAZSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1C=C)CC[C@@]12C(=Nc2c1cccc2)O)/C(=O)O InChI=1S/C21H24N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-27-2)19(24)25/h3-7,12-14,18H,1,8-11H2,2H3,(H,22,26)(H,24,25)/b15-12+/t13-,14+,18+,21-/m1/s1 (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid 368.17 24970641 CHEMBL481352 BXGC0019706 isoquercitrin C21H20O12 OVSQVDMCBVZWGM-LQSBFMDOSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 10813969 BXGC0019707 Pachycarpine C15H26N2 SLRCCWJSBJZJBV-AKRBKJBTSA-N C1CC[C@@H]2N(C1)C[C@@H]1CC2CN2[C@H]1CCCC2 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13?,14-,15-/m0/s1 234.21 46937024 BXGC0019708 20-HYDROXYTUBOCAPSANOLIDE A C28H36O7 ONOYEGAYNUISOH-QTRSZHGFSA-N CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1C[C@@H]1[C@]3([C@]2(C)C(=O)C=C[C@@H]3O)O1)(O)C InChI=1S/C28H36O7/c1-13-10-20(33-23(31)14(13)2)26(5,32)28-22(35-28)12-17-15-11-21-27(34-21)19(30)7-6-18(29)25(27,4)16(15)8-9-24(17,28)3/h6-7,15-17,19-22,30,32H,8-12H2,1-5H3/t15-,16+,17+,19+,20-,21-,22-,24+,25+,26+,27-,28-/m1/s1 484.25 16680370 CHEMBL447848 BXGC0019709 n.a C20H26O7 KDARIUDGXONUBS-NLJORAOSSA-N C/C=C(/C(=O)O[C@H]1C[C@](C)(O)[C@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@](OO2)(C=C3)C)\C InChI=1S/C20H26O7/c1-6-10(2)16(21)24-12-9-19(5,23)20-8-7-18(4,26-27-20)15(20)14-13(12)11(3)17(22)25-14/h6-8,11-15,23H,9H2,1-5H3/b10-6+/t11-,12-,13+,14-,15-,18+,19-,20-/m0/s1 378.17 BXGC0019710 Ethyl 2-bromoisobutyrate C6H11BrO2 IOLQWGVDEFWYNP-UHFFFAOYSA-N CCOC(=O)C(Br)(C)C InChI=1S/C6H11BrO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3 ethyl 2-bromo-2-methylpropanoate 193.99 11745 BXGC0019711 n-Tetracontane C40H82 KUPLEGDPSCCPJI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C40H82/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3 tetracontane 562.64 20149 ULI BXGC0019712 2beta,6beta,16alpha,17-tetrahydroxy-entkaurane C20H34O4 KNCLQQIOJPEOIX-NHIWDXHTSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H]([C@@H](C2)O)C(C)(C)C[C@H](C1)O)C InChI=1S/C20H34O4/c1-17(2)7-13(22)8-18(3)15-5-4-12-6-19(15,9-14(23)16(17)18)10-20(12,24)11-21/h12-16,21-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,18+,19-,20+/m1/s1 338.25 24800717 CHEMBL257595 BXGC0019713 3-O-Acetylpinobanksin C17H14O6 BJYHZSNSMVEQEH-SJORKVTESA-N CC(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1 InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1 [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate 314.08 148556 CHEMBL1094265 BXGC0019714 (+)-Neoolivil C20H24O7 NYDZRKZVFLLTLO-NSMLZSOPSA-N OC[C@H]1[C@@H](O[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)23)19-13(9-21)14(10-22)20(27-19)12-4-6-16(24)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 4-[(2R,3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol 376.15 9976812 CHEMBL464631 BXGC0019715 1(3H)-Isobenzofuranone, 5-hydroxy-3-[(4-hydroxyphenyl)methylene]- C15H10O4 NUBHVIPBAZTUQY-AUWJEWJLSA-N Oc1ccc(cc1)/C=C/1\OC(=O)c2c1cc(O)cc2 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-13-8-11(17)5-6-12(13)15(18)19-14/h1-8,16-17H/b14-7- (3Z)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-2-benzofuran-1-one 254.06 5377379 BXGC0019716 4',5,7-Trihydroxy-3'-methoxy-3-(6-O-acetyl-beta-D-glucopyranosyloxy)flavone C24H24O13 DSLVJFBJCIYHLK-ZTHZTRLZSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C24H24O13/c1-9(25)34-8-16-18(29)20(31)21(32)24(36-16)37-23-19(30)17-13(28)6-11(26)7-15(17)35-22(23)10-3-4-12(27)14(5-10)33-2/h3-7,16,18,20-21,24,26-29,31-32H,8H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 520.12 44429735 CHEMBL390639 BXGC0019717 3,7,4'-Tri-O-Acetyl Kaempferol C21H16O9 DJKUFDVJACBQPB-UHFFFAOYSA-N CC(=O)Oc1ccc(cc1)c1oc2cc(OC(=O)C)cc(c2c(=O)c1OC(=O)C)O InChI=1S/C21H16O9/c1-10(22)27-14-6-4-13(5-7-14)20-21(29-12(3)24)19(26)18-16(25)8-15(28-11(2)23)9-17(18)30-20/h4-9,25H,1-3H3 [4-(3,7-diacetyloxy-5-hydroxy-4-oxochromen-2-yl)phenyl] acetate 412.08 44584293 CHEMBL516683 BXGC0019718 3beta-(2-O,4-O-Di-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy)-16alpha-methoxypregna-5-ene-20-one C40H64O16 OVNISBFHKJPJTA-KZADIOTQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]([C@@H]3C(=O)C)OC)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17-,18-,20-,21+, 1-[(3S,8S,9S,10R,13S,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthre 800.42 101258442 BXGC0019719 3-epi-Pseurata B C20H30O5 BRNLPJIEDLXFLS-WEMBNSTNSA-N O[C@H]1C[C@H]2[C@]3(C)CC[C@@H](C([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C)O InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)6-5-13(22)18(2,3)11(19)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1 350.21 44179017 CHEMBL564375 BXGC0019720 Garcinielliptone L C30H44O5 VSDIWXQPEDKOLG-JXJYVRBQSA-N CC(=CC[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@@H](C2(C)C)CC=C(C)C)C(=O)C(C)C)O[C@H](C3)C(O)(C)C)C InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(23(31)19(5)6)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22+,29+,30+/m0/s1 484.32 11752069 CHEMBL484649 BXGC0019721 n.a C45H72O18 OLWYKBQPSUAJJN-UXIKAADFSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C45H72O18/c1-18-8-11-45(56-17-18)19(2)30-26(63-45)14-25-23-7-6-21-12-22(48)13-29(44(21,5)24(23)9-10-43(25,30)4)60-42-39(35(53)33(51)28(16-47)59-42)62-41-37(55)38(31(49)20(3)57-41)61-40-36(54)34(52)32(50)27(15-46)58-40/h6,18-20,22-42,46-55H,7-17H2 900.47 BXGC0019722 n.a C30H48O2 JWLBCLQJRRIXIW-KHQZTXFYSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2(C1=CC(C)(C)CC2)C)C)C(=C)C InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h19,21-22,24H,1,9-18H2,2-8H3,(H,31,32)/t21-,22+,24+,27+,28-,29+,30+/m0/s1 3-[(1S,2S,4aR,4bR,6aR,10bS,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10b,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid 440.37 15215496 BXGC0019723 Orsellinic Acid, Ethyl Ester C10H12O4 UQSRXQMIXSZGLA-UHFFFAOYSA-N CCOC(=O)c1c(C)cc(cc1O)O InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3 ethyl 2,4-dihydroxy-6-methylbenzoate 196.07 75653 CHEMBL1601166 BXGC0019724 Isoviolanthin C27H30O14 TWBWSPDILHVKEV-FHKOCWLASA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)26(39-8)15-19(33)14-11(30)6-12(9-2-4-10(29)5-3-9)40-25(14)16(20(15)34)27-24(38)22(36)18(32)13(7-28)41-27/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8?,13?,17-,18+,21-,22-,23?,24?,26-,27-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one 578.16 44257680 BXGC0019725 (1S,3S,5S)-1,7-Bis(4-Hydroxyphenyl)-1,5-Epoxy-3-Hydroxyheptane C19H22O4 MRIKNBIACKXKEJ-FHWLQOOXSA-N Oc1ccc(cc1)CC[C@H]1C[C@H](O)C[C@H](O1)c1ccc(cc1)O InChI=1S/C19H22O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-2,4-9,17-22H,3,10-12H2/t17-,18-,19-/m0/s1 (2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol 314.15 71546305 CHEMBL2398583 BXGC0019726 Intybulide A C15H16O5 VZJADJWLDQOGAM-GHYVTOPFSA-N OCC1=CC(=O)C2=C(C)C[C@H]3[C@H]([C@@H]([C@@H]12)O)C(=C)C(=O)O3 InChI=1S/C15H16O5/c1-6-3-10-12(7(2)15(19)20-10)14(18)13-8(5-16)4-9(17)11(6)13/h4,10,12-14,16,18H,2-3,5H2,1H3/t10-,12+,13-,14-/m0/s1 (3aS,8aS,9R,9aS)-9-hydroxy-8-(hydroxymethyl)-5-methyl-1-methylidene-4,8a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-2,6-dione 276.1 101122885 BXGC0019727 Tetracosyl perfluorobutyrate C28H49F7O2 CCOUVFHNEXWUAW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F InChI=1S/C28H49F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-37-25(36)26(29,30)27(31,32)28(33,34)35/h2-24H2,1H3 tetracosyl 2,2,3,3,4,4,4-heptafluorobutanoate 550.36 91692905 BXGC0019728 (+)-Cis-Methylkellactone C15H16O5 MDDPVXHWOABQJQ-ZIAGYGMSSA-N CO[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C InChI=1S/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14-/m1/s1 (9R,10R)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one 276.1 44567006 CHEMBL463444 BXGC0019729 n.a C24H32O6 JSVLNARHSWZARV-UANOZRBSSA-N COc1c(C)c(oc(=O)c1C)[C@@]1(C)O[C@@H]1/C(=C/C(=C/[C@]1(C)O[C@@H]([C@@]2([C@H]1O2)C)C)/C)/C InChI=1S/C24H32O6/c1-12(11-22(6)21-23(7,30-21)16(5)28-22)10-13(2)18-24(8,29-18)19-14(3)17(26-9)15(4)20(25)27-19/h10-11,16,18,21H,1-9H3/b12-11+,13-10+/t16-,18-,21+,22+,23-,24+/m1/s1 416.22 BXGC0019730 5,8,2'-Trihydroxy-7-methoxyflavone C16H12O6 NKSITEVSJGHWCO-UHFFFAOYSA-N COc1cc(O)c2c(c1O)oc(cc2=O)c1ccccc1O InChI=1S/C16H12O6/c1-21-13-7-11(19)14-10(18)6-12(22-16(14)15(13)20)8-4-2-3-5-9(8)17/h2-7,17,19-20H,1H3 5,8-dihydroxy-2-(2-hydroxyphenyl)-7-methoxychromen-4-one 300.06 156992 BXGC0019731 n.a C20H32O3 HYXULMWPHCMLGR-TWRRNRRFSA-N O=CC[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h13-14,16-17H,2,5-12H2,1,3-4H3,(H,22,23)/t14-,16-,17+,19+,20+/m0/s1 320.24 BXGC0019732 4,5-Dihydro-furo[3,4-d][1,3]thiazin-7-one C6H7NO2S CUCJMAKCOOSZNH-UHFFFAOYSA-N O=C1OCC2=C1NCSC2 InChI=1S/C6H7NO2S/c8-6-5-4(1-9-6)2-10-3-7-5/h7H,1-3H2 1,2,4,5-tetrahydrofuro[3,4-d][1,3]thiazin-7-one 157.02 14039822 BXGC0019733 (E)-2-Methyl-2-butenoic acid (3R,6Z,10Z)-2-oxo-3alpha,10-dimethyl-6-(hydroxymethyl)-9beta-hydroxy-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca[b]furan-4alpha-yl ester C20H28O6 QQVBXEPCEBPLSG-XRTDFEGJSA-N C/C=C(/C(=O)O[C@@H]1C/C(=C/C[C@H](/C(=C\[C@@H]2[C@@H]1[C@@H](C)C(=O)O2)/C)O)/CO)\C InChI=1S/C20H28O6/c1-5-11(2)19(23)25-17-9-14(10-21)6-7-15(22)12(3)8-16-18(17)13(4)20(24)26-16/h5-6,8,13,15-18,21-22H,7,9-10H2,1-4H3/b11-5+,12-8-,14-6-/t13-,15-,16-,17-,18+/m1/s1 [(3R,3aR,4R,6Z,9R,10Z,11aR)-9-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate 364.19 101794218 BXGC0019734 beta-Amyrenonol C30H48O2 UKAIYBGRLWQHDQ-ACHYJBJUSA-N O=C1C=C2C3CC(C)(C)CC[C@]3(C)CCC2([C@]2(C1[C@@]1(C)CC[C@@H](C(C1CC2)(C)C)O)C)C InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20?,22?,23-,24?,27+,28-,29?,30+/m0/s1 (4aR,6bR,10S,12aS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one 440.37 5318270 BXGC0019735 8-Methyl-1-undecene C12H24 KUIGECHVOHJTNQ-UHFFFAOYSA-N CCCC(CCCCCC=C)C InChI=1S/C12H24/c1-4-6-7-8-9-11-12(3)10-5-2/h4,12H,1,5-11H2,2-3H3 8-methylundec-1-ene 168.19 522552 BXGC0019736 n.a C33H54O13S VZBBAEQUQWNPFZ-AXKLUJFISA-M OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)OS(=O)(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H54O13S/c1-16(15-43-30-29(38)28(37)27(36)24(14-34)44-30)7-10-33(39)17(2)26-23(45-33)13-22-20-6-5-18-11-19(35)12-25(46-47(40,41)42)32(18,4)21(20)8-9-31(22,26)3/h5,16-17,19-30,34-39H,6-15H2,1-4H3,(H,40,41,42)/p-1/t16-,17+,19-,20-,21+,22+,23+,24- 689.32 BXGC0019737 1,3beta,4beta-Trihydroxy-5alpha-[(2-hydroxycinnamoyl)oxy]cyclohexane-1alpha-carboxylic acid methyl ester C17H20O8 RIAOEYGWVGDKOA-MEJOAILUSA-N COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccccc1O)O InChI=1S/C17H20O8/c1-24-16(22)17(23)8-12(19)15(21)13(9-17)25-14(20)7-6-10-4-2-3-5-11(10)18/h2-7,12-13,15,18-19,21,23H,8-9H2,1H3/b7-6+/t12-,13-,15-,17+/m1/s1 methyl (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate 352.12 102221151 BXGC0019738 7-Methyl-8-(4-Methylpent-3-Enyl)-3-Propan-2-Ylnaphthalene-1,2-Dione C20H24O2 FWJDKZSXXFWHPR-UHFFFAOYSA-N CC(=CCCc1c(C)ccc2c1C(=O)C(=O)C(=C2)C(C)C)C InChI=1S/C20H24O2/c1-12(2)7-6-8-16-14(5)9-10-15-11-17(13(3)4)19(21)20(22)18(15)16/h7,9-11,13H,6,8H2,1-5H3 7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalene-1,2-dione 296.18 372741 CHEMBL328673 BXGC0019739 n.a C30H46O3 VOYZLKWKVLYJHD-IPYMOLBOSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22+,24-,28+,29-,30+/m0/s1 (Z,6S)-2-methyl-6-[(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid 454.34 51693592 BXGC0019740 rubianol-a C30H48O5 ZAGSMKWHSPITNU-AZAFKCFLSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)C[C@H](C(=O)C2(C)C)O)C InChI=1S/C30H48O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-24,31-34H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1 (1R,3S,3aR,5aS,5bS,6S,7aR,10R,11aS,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one 488.35 21629620 CHEMBL467417 BXGC0019741 (R)-7-Methylheptadecane C18H38 AZGIFKCGYRMPKP-GOSISDBHSA-N CCCCCCCCCC[C@@H](CCCCCC)C InChI=1S/C18H38/c1-4-6-8-10-11-12-13-15-17-18(3)16-14-9-7-5-2/h18H,4-17H2,1-3H3/t18-/m1/s1 (7R)-7-methylheptadecane 254.3 10848577 BXGC0019742 Sclerotiamide C26H29N3O5 CFJMAERFDLWMJL-LQKPOZSPSA-N OC1=Nc2c([C@@]31[C@H](O)[C@@]14[C@H](C3(C)C)C[C@@]3(C(=N1)O)N(C4=O)CCC3)ccc1c2C=CC(O1)(C)C InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18-,24-,25-,26+/m0/s1 463.21 10647785 CHEMBL511731 BXGC0019743 n.a C21H27NO6 JMAHEPBXXRMKKD-KGXXUMQRSA-N CC(=C)[C@H]1CC(=O)[C@@H]2O[C@H]1[C@@H]1O[C@]31C(=O)O[C@H]([C@@H]3N(C)C)C(=C(C)C)C(=O)C2 InChI=1S/C21H27NO6/c1-9(2)11-7-12(23)14-8-13(24)15(10(3)4)17-18(22(5)6)21(20(25)27-17)19(28-21)16(11)26-14/h11,14,16-19H,1,7-8H2,2-6H3/t11-,14-,16-,17+,18+,19+,21-/m1/s1 389.18 10500540 BXGC0019744 n.a C20H30O3 YDBOBIOOOYMTMR-WZLKLWACSA-N C=C1C[C@]2(C[C@@H]1CC[C@H]2O)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O2 InChI=1S/C20H30O3/c1-13-11-20(12-14(13)5-6-16(20)21)10-7-15-18(2)8-4-9-19(15,3)23-17(18)22/h14-16,21H,1,4-12H2,2-3H3/t14-,15-,16+,18+,19-,20-/m0/s1 318.22 BXGC0019745 Hyponine E C45H48N2O19 JUGPABHNGYJSNS-IJUDNENGSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3C([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)c1cccnc1)[C@H]4OC(=O)c1ccoc1)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-11-9-14-46-17-27)30-34(64-40(54)28-13-16-57-18-28)45(44,43(35,8)56)66-42(30,7)19-59-41(55)29-12-10-15-47-31(21)29/h9-18,21-22,30,32-37,56 920.29 477603 BXGC0019746 Hydroquinone, mono-TMS C9H14O2Si UDSMTNDZFCWEJL-UHFFFAOYSA-N Oc1ccc(cc1)O[Si](C)(C)C InChI=1S/C9H14O2Si/c1-12(2,3)11-9-6-4-8(10)5-7-9/h4-7,10H,1-3H3 4-trimethylsilyloxyphenol 182.08 597585 BXGC0019747 n.a C30H26O13 VZYBBNWLNANBBV-NUVKESPVSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O13/c31-12-1-2-13-21(7-12)43-30(11-5-18(35)27(40)19(36)6-11)28(41)23(13)24-15(32)9-22-14(25(24)38)8-20(37)29(42-22)10-3-16(33)26(39)17(34)4-10/h1-7,9,20,23,28-41H,8H2/t20-,23-,28-,29+,30+/m0/s1 (2R,3S)-6-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 594.14 101995291 BXGC0019748 Kuraidin C26H30O6 PIAPWPAWQGDOMN-SXAWMYDMSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1O)O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1 (E)-1-[2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 438.2 44428631 50366787 CHEMBL243362 BXGC0019749 vitrofolal A C20H18O5 IBFBBRQOIORQJM-UHFFFAOYSA-N O=Cc1cc2ccc(c(c2c(c1)c1ccc(c(c1)OC)OC)OC)O InChI=1S/C20H18O5/c1-23-17-7-5-13(10-18(17)24-2)15-9-12(11-21)8-14-4-6-16(22)20(25-3)19(14)15/h4-11,22H,1-3H3 4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxynaphthalene-2-carbaldehyde 338.12 21592421 CHEMBL479112 BXGC0019750 cholesterol acetate C29H48O2 XUGISPSHIFXEHZ-VEVYEIKRSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 428.37 2723897 CHEMBL3138728 BXGC0019751 neocomplanoside C24H24O12 DDGCBCUITQFEFG-ZTHZTRLZSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O InChI=1S/C24H24O12/c1-10(25)33-9-16-18(28)20(30)21(31)24(35-16)36-23-19(29)17-14(27)7-13(32-2)8-15(17)34-22(23)11-3-5-12(26)6-4-11/h3-8,16,18,20-21,24,26-28,30-31H,9H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate 504.13 5487254 BXGC0019752 2,3,4-Trihydroxybenzenepropionic acid C9H10O5 FLBHMRBWGPQQKJ-UHFFFAOYSA-N OC(=O)CCc1ccc(c(c1O)O)O InChI=1S/C9H10O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1,3,10,13-14H,2,4H2,(H,11,12) 3-(2,3,4-trihydroxyphenyl)propanoic acid 198.05 5322049 BXGC0019753 1,3,7-Octatriene C8H12 ZTJHDEXGCKAXRZ-FNORWQNLSA-N C=CCC/C=C/C=C InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2/b7-5+ (3E)-octa-1,3,7-triene 108.09 5365557 BXGC0019754 Albigenic acid C30H48O4 NOHMTCLUYAVQEY-MUOPKLAXSA-N O[C@@H]1C[C@]2(C)C(=C3[C@@]1(CCC(C3)(C)C)C(=O)O)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27-,28+,29+,30+/m0/s1 (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid 472.36 101596822 BXGC0019755 n.a C47H84N2O16 YMCXDRDWSJHHGE-NPLAKZGISA-N CCC(=O)O[C@H]1[C@H](C)O[C@@H](C[C@]1(C)O)O[C@@H]1[C@H](C)C(=O)O[C@@H](CC)C(C)(C)[C@H](O)[C@H](C(=O)[C@@H](C[C@]([C@@H]([C@@H]1C)O[C@H]1O[C@@H](C)C[C@H]([C@@H]1O)N(C)C)(C)O[C@H]1O[C@H](C)[C@@H]([C@H](C1)N(C)C)O)C)O InChI=1S/C47H84N2O16/c1-17-31-45(9,10)40(55)38(54)35(51)23(3)21-47(12,65-33-20-30(49(15)16)36(52)27(7)59-33)41(64-44-37(53)29(48(13)14)19-24(4)58-44)25(5)39(26(6)43(56)61-31)63-34-22-46(11,57)42(28(8)60-34)62-32(50)18-2/h23-31,33-34,36-42,44,52-55,57H,17- 932.58 BXGC0019756 coniochaetone B C13H12O4 LHEGTEUTDBMPBL-SSDOTTSWSA-N Cc1cc(O)c2c(c1)oc1c(c2=O)[C@@H](CC1)O InChI=1S/C13H12O4/c1-6-4-8(15)12-10(5-6)17-9-3-2-7(14)11(9)13(12)16/h4-5,7,14-15H,2-3H2,1H3/t7-/m1/s1 (1R)-1,8-dihydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[b]chromen-9-one 232.07 10263320 BXGC0019757 TR-saponin A C53H80O20 QCMIZNQBGXTSJB-ZEYACDJTSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C([C@]2(C)C(=O)OC)CC[C@@]2(C3CC=C3C2(C)C(O)C([C@@]2([C@H]3CC(C)(C)[C@H](C2OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C53H80O20/c1-13-24(3)42(62)72-40-41(73-43(63)25(4)14-2)53(23-54)27(21-48(40,5)6)26-15-16-29-49(7)19-18-31(51(9,47(65)67-12)30(49)17-20-50(29,8)52(26,10)38(60)39(53)61)69-46-35(59)36(34(58)37(71-46)44(64)66-11)70-45-33(57)32(56)28(55)22-68-45/h13- methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,8aR,10R,12aS,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydrox 1036.52 11969009 BXGC0019758 Benzyl valerate C12H16O2 YZJCDVRXBOPXSQ-UHFFFAOYSA-N CCCCC(=O)OCc1ccccc1 InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3 benzyl pentanoate 192.12 82584 BXGC0019759 n.a C42H72O13 RWXIFXNRCLMQCD-NESGGLTLSA-N OC[C@H]1OC(O[C@H]2CC[C@]3([C@H](C2(C)C)CCC2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28- (3S,4S,5S,6R)-2-[(3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl) 784.5 BXGC0019760 n.a C6H10O6 VYEGBDHSGHXOGT-APMUVNQYSA-N O[C@@H]1[C@H](O)[C@H](O)[C@H](C(=O)[C@@H]1O)O InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4-,5-/m1/s1 178.05 BXGC0019761 n.a C30H46O5 FCVHQYZUEPQNJU-JPQXAEDTSA-N O=C1C=C2[C@@]([C@]3([C@@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@]2(O)C[C@](C)(CC1)C(=O)O)C InChI=1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,25-,26+,27-,28+,29+,30-/m0/s1 486.33 BXGC0019762 n.a C42H72O15 NMFHAYBYIFMRBY-FJZXRLTHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)C[C@@H](O)[C@@H](C4(C)C)O)C)(CC[C@@H](C(=C)C)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O15/c1-19(2)21(44)10-14-42(8,57-37-34(52)32(50)30(48)25(56-37)18-54-36-33(51)31(49)29(47)24(17-43)55-36)20-9-12-41(7)28(20)22(45)15-27-39(5)16-23(46)35(53)38(3,4)26(39)11-13-40(27,41)6/h20-37,43-53H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24+,25+,2 816.49 BXGC0019763 Hydroxyproline C5H9NO3 PMMYEEVYMWASQN-BKLSDQPFSA-N OC1CN[C@@H](C1)C(=O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 (2S)-4-hydroxypyrrolidin-1-ium-2-carboxylate 131.06 69248 BXGC0019764 crocin C44H64O24 SEBIKDIMAPSUBY-JVRKWAACSA-N OC[C@H]1O[C@@H](OC[C@H]2OC(OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 16-O-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E, 976.38 56841542 BXGC0019765 2-deoxyecdysone C27H44O5 CRAPXAGGASWTPU-VQOIUDCISA-N O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H]([C@@H](CCC(O)(C)C)O)C)C)C InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1 448.32 13939876 CHEMBL2087146 BXGC0019766 n.a C48H76O19 GSUHSCPABMCWMK-BLUBKLOWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CC2)C(=O)OC)C(=O)O)C)C)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-22-30(52)33(55)35(57)38(63-22)66-37-34(56)32(54)26(19-49)64-40(37)67-36-31(53)25(51)20-62-39(36)65-29-11-12-44(3)27(45(29,4)21-50)10-13-47(6)28(44)9-8-23-24-18-43(2,42(60)61-7)14-16-48(24,41(58)59)17-15-46(23,47)5/h8,22,24-40,49-57H, 956.5 BXGC0019767 Methyl 3-O-beta-laminaribiosyl polygalacate C43H70O16 GDWJRZYSSFYSSR-LSESDADRSA-N OC[C@H]1O[C@@H](OC2C(O)CC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CC(C2(C3CC(C)(C)CC2)C(=O)OC)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C43H70O16/c1-38(2)12-13-43(37(54)55-7)21(14-38)20-8-9-26-39(3)15-22(47)34(40(4,19-46)25(39)10-11-41(26,5)42(20,6)16-27(43)48)59-36-32(53)33(29(50)24(18-45)57-36)58-35-31(52)30(51)28(49)23(17-44)56-35/h8,21-36,44-53H,9-19H2,1-7H3/t21?,22?,23-,24-, methyl 10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropice 842.47 11968760 BXGC0019768 calamistrin G C37H66O7 ORSYGIAIOCQPJE-UOCXRWNNSA-N CCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCC[C@H](CCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-9-7-8-10-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(3R,15R)-3,15-dihydroxy-15-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one 622.48 10100452 CHEMBL499420 BXGC0019769 methyl kulonate C31H48O4 ZLOYHDGVJFCYJK-RLIKWOGQSA-N COC(=O)[C@@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CCC=C(C)C InChI=1S/C31H48O4/c1-19(2)10-9-11-20(27(34)35-8)26-23(32)18-31(7)22-12-13-24-28(3,4)25(33)15-16-29(24,5)21(22)14-17-30(26,31)6/h10,12,20-21,23-24,26,32H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,29-,30+,31-/m1/s1 methyl (2R)-2-[(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate 484.36 44567123 CHEMBL517173 BXGC0019770 n.a C14H20O2 RZQBBGYIEUNQIV-UBHSHLNASA-N C[C@@H](c1ccc(o1)C)[C@@H]1CC[C@](O1)(C)C=C InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3/t11-,13-,14-/m0/s1 220.15 BXGC0019771 lauroside B C19H32O9 HNFCTWJBJGEYGD-DZDMONCLSA-N OC[C@@H]1CC(=O)CC([C@@]1(O)/C=C/[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)(C)C InChI=1S/C19H32O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-5,10-11,13-17,20-21,23-26H,6-9H2,1-3H3/b5-4+/t10-,11+,13-,14-,15+,16-,17-,19-/m1/s1 (4R,5S)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one 404.2 11223421 CHEMBL1689070 BXGC0019772 saussureamine C C19H26N2O5 MZFVEYVQALPRDY-HHHJXDIYSA-N OC(=N)C[C@@H](C(=O)O)NC[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1 InChI=1S/C19H26N2O5/c1-9-3-6-12-13(8-21-14(18(23)24)7-15(20)22)19(25)26-17(12)16-10(2)4-5-11(9)16/h11-14,16-17,21H,1-8H2,(H2,20,22)(H,23,24)/t11-,12-,13-,14-,16-,17-/m0/s1 (2S)-2-[[(3R,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-4-amino-4-oxobutanoic acid 362.18 9998735 CHEMBL3220830 BXGC0019773 n.a C21H21O12 OIZFQAFWYYKPMR-PEVLUNPASA-N OC[C@H]1O[C@@H](OC2=C(OC3=CC(=C[C](C3=C2)O)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H21O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-30H,6H2/t15-,17-,18+,19-,21-/m1/s1 465.1 BXGC0019774 benzoylpaeoniflorin C30H32O12 LATYEZNGPQKAIK-ZNHABTHLSA-N O[C@H]1[C@@H](O[C@@H]([C@H](C1O)O)COC(=O)c1ccccc1)O[C@]12C[C@H]3C2(COC(=O)c2ccccc2)[C@H]2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19+,20-,21?,22-,25+,26+,27+,28?,29-,30-/m1/s1 584.19 11969006 BXGC0019775 n.a C19H24O7 ADJWTXWHZNJJMU-XPHSCPBESA-N OC[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CC/C=C/C#CC#CC#CC InChI=1S/C19H24O7/c1-2-3-4-5-6-7-8-9-10-11-14(12-20)25-19-18(24)17(23)16(22)15(13-21)26-19/h8-9,14-24H,10-13H2,1H3/b9-8+/t14-,15-,16-,17+,18-,19-/m1/s1 364.15 BXGC0019776 n.a C37H44O10 CGSGRJNIABXQJQ-IOZZVXEASA-N CCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1 InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25+,26+, 648.29 BXGC0019777 (2S,2'R,3S,3'R,4S)-3,3',4,4'-Tetrahydro-2beta,2'alpha-bis(3,4-dihydroxyphenyl)-4alpha,8'-bi[2H-1-benzopyran]-3beta,3'alpha,5,5',7,7'-hexol C30H26O12 XFZJEEAOWLFHDH-OMNZJWBCSA-N Oc1cc(O)c2c(c1)O[C@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 13269091 BXGC0019778 cleomiscosin B C20H18O8 XGADTAYOFHOFIW-RDJZCZTQSA-N OC[C@@H]1Oc2c(OC)cc3c(c2O[C@H]1c1ccc(c(c1)OC)O)oc(=O)cc3 InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m0/s1 (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 386.1 11982428 BXGC0019779 quercetin 3-O-glucopyranoside C21H18O13 DUBCCGAQYVUYEU-MBIBTLSJSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21?/m0/s1 (2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 478.07 13258914 BXGC0019780 pentadecanoate C15H30O2 WQEPLUUGTLDZJY-UHFFFAOYSA-M CCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1 pentadecanoate 241.22 22169126 BXGC0019781 Macrostemonoside H C46H76O20 FQOKQPKUURYQGO-FVXXLKBLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(OC)CCC(=C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C46H76O20/c1-19(18-60-41-38(57)35(54)32(51)27(15-47)62-41)8-11-46(59-5)20(2)31-26(66-46)13-25-23-7-6-21-12-22(9-10-44(21,3)24(23)14-30(50)45(25,31)4)61-43-40(37(56)34(53)29(17-49)64-43)65-42-39(58)36(55)33(52)28(16-48)63-42/h20-43,47-58H,1,6-18H2 948.49 101923512 BXGC0019782 n.a C13H14N2O QJOZJXNKVMFAET-UHFFFAOYSA-N COc1ccc2=C3C(=C(C)NCC3)N=c2c1 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3 7-methoxy-1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole 214.11 BXGC0019783 n.a C11H20O11 ZLSHPOOYAKKJSB-QAONBWQOSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C11H20O11/c12-1-2-8(4(14)6(16)9(18)20-2)21-11-7(17)3(13)5(15)10(19)22-11/h2-19H,1H2/t2-,3+,4+,5+,6-,7-,8-,9-,10+,11-/m1/s1 (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-2,3,4,5-tetrol 328.1 22524649 BXGC0019784 n.a C40H62O3 OSSZFUOAALMSNL-PMDMPCQFSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2C/C=C(/[C@H]1CCC=C([C@H]1C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C)\C)C InChI=1S/C40H62O3/c1-26-12-9-13-30(27(2)14-17-32-28(3)15-18-34-37(5,25-41)20-10-21-38(32,34)6)31(26)24-33-29(4)16-19-35-39(33,7)22-11-23-40(35,8)36(42)43/h12,14,30-35,41H,3-4,9-11,13,15-25H2,1-2,5-8H3,(H,42,43)/b27-14+/t30-,31-,32+,33+,34+,35-,37+,38-,39- 590.47 BXGC0019785 Penicilazaphilone B C19H28O6 ZMOXNUGOJSHBRR-VCFWTGMJSA-N CC[C@@H]([C@@H]([C@@](/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)O)(C)O)(O)C)O)C InChI=1S/C19H28O6/c1-5-11(2)16(21)18(3,23)7-6-13-8-12-9-15(20)19(4,24)17(22)14(12)10-25-13/h6-9,11,14,16-17,21-24H,5,10H2,1-4H3/b7-6+/t11-,14-,16-,17+,18+,19-/m0/s1 (7R,8R,8aR)-3-[(E,3R,4S,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 352.19 101519298 BXGC0019786 n.a C46H69NO12 XGHMSEQYABFWLF-BBWBEMADSA-N OC(=O)CCC=C[C@@H]1C=CC[C@@]2(O1)CC[C@@]1(O2)O[C@@H]2C[C@H](O[C@@H]2C[C@H]1C)[C@H]([C@@]1(O)CC[C@@H]([C@H](O1)C(=C)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@@H]1[C@H](O2)C[C@@]2(O1)NC[C@@H](C[C@@H]2C)C)C)O InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8 827.48 BXGC0019787 aucubigenin C9H12O4 BACWCXKATFIVFS-JQCXWYLXSA-N OCC1=C[C@H]([C@H]2[C@@H]1[C@H](O)OC=C2)O InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8+,9+/m0/s1 (1R,4aR,5S,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol 184.07 163040 BXGC0019788 Camelliagenone C30H48O4 CJWANSCESIFVEW-ZMIMQQGYSA-N OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(C[C@@H]1O)(C)C)C InChI=1S/C30H48O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-21,23-24,31,33-34H,9-17H2,1-7H3/t19-,20-,21+,23-,24+,27-,28+,29+,30+/m0/s1 (4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 472.36 53248544 BXGC0019789 n.a C57H94O25 DBGMBTZQBJWAQO-WXBGDUKRSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@H]3O[C@H](C)[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](COC(=O)CC(=O)O InChI=1S/C57H94O25/c1-24(2)11-10-15-57(9,82-51-47(73)43(69)40(66)30(79-51)23-75-49-45(71)41(67)37(63)25(3)76-49)26-12-17-56(8)36(26)27(59)19-32-54(6)16-14-33(53(4,5)31(54)13-18-55(32,56)7)80-52-48(44(70)38(64)28(21-58)77-52)81-50-46(72)42(68)39(65)29(78-5 1178.61 BXGC0019790 9.beta.-Acetoxy-3,4,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-3-ene C17H26O2 YCZYPEGNVBGVQK-UHFFFAOYSA-N CC(=O)OC1CCC23CC1(C)CCC3C(=C(C2)C)C InChI=1S/C17H26O2/c1-11-9-17-8-6-15(19-13(3)18)16(4,10-17)7-5-14(17)12(11)2/h14-15H,5-10H2,1-4H3 (1,2,7-trimethyl-3,4,5,6,8,9,9a,10-octahydrotricyclo[6.3.1.0^{1,5}]dodecan-6-yl) acetate 262.19 595275 BXGC0019791 6-Oxocativic acid C20H32O3 JJGYRVZPUJUFTR-SECMTKEISA-N C[C@H](CC(=O)O)CC[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H32O3/c1-13(11-17(22)23)7-8-15-14(2)12-16(21)18-19(3,4)9-6-10-20(15,18)5/h12-13,15,18H,6-11H2,1-5H3,(H,22,23)/t13-,15-,18-,20+/m0/s1 (3S)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid 320.24 93233226 BXGC0019792 Dihomo-Gamma-Linolenic Acid C20H34O2 HOBAELRKJCKHQD-QNEBEIHSSA-N CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- (8Z,11Z,14Z)-icosa-8,11,14-trienoic acid 306.26 5280581 DB00154 LAX 50269534 CHEMBL465183 BXGC0019793 Artemisinin G C15H22O5 GUSFNHMDMCPUPO-ZJXDWKRLSA-N CC(=O)O[C@H]1OC(=O)[C@@H]([C@H]2[C@]31OCCC3[C@H](C)CC2)C InChI=1S/C15H22O5/c1-8-4-5-12-9(2)13(17)20-14(19-10(3)16)15(12)11(8)6-7-18-15/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9-,11?,12+,14+,15-/m1/s1 [(4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate 282.15 10660540 BXGC0019794 n.a C21H20O9 NYIQJFMCDIBYIH-CQYCCUBQSA-N C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2c(C3=O)c(O)ccc2)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O9/c1-8-16(24)19(27)20(28)21(30-8)29-7-9-5-11-15(13(23)6-9)18(26)14-10(17(11)25)3-2-4-12(14)22/h2-6,8,16,19-24,27-28H,7H2,1H3/t8-,16-,19+,20+,21+/m0/s1 416.11 BXGC0019795 Hexanophenone C12H16O MAHPVQDVMLWUAG-UHFFFAOYSA-N CCCCCC(=O)c1ccccc1 InChI=1S/C12H16O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3 1-phenylhexan-1-one 176.12 70337 BXGC0019796 n.a C17H19NO4 CRZIVKNYPBMOSH-CYBMUJFWSA-N COc1c2C[C@@H](Oc2nc2c1ccc(c2OC)OC)C(=C)C InChI=1S/C17H19NO4/c1-9(2)13-8-11-15(20-4)10-6-7-12(19-3)16(21-5)14(10)18-17(11)22-13/h6-7,13H,1,8H2,2-5H3/t13-/m1/s1 301.13 BXGC0019797 Wilfordlongine C36H45NO18 SCDGRVODHXANDU-KHRSTMEOSA-N CC(=O)OCC12C(OC(=O)C)C(O)C3[C@](C42OC(C(C(C1OC(=O)C)OC(=O)C)C4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)(C)O)C)ccnc1)(C)O InChI=1S/C36H45NO18/c1-15-21-10-11-37-12-22(21)30(44)49-13-32(7)23-25(50-17(3)39)29(53-20(6)42)35(14-48-16(2)38)28(52-19(5)41)24(43)27(54-31(45)33(15,8)46)34(9,47)36(35,55-32)26(23)51-18(4)40/h10-12,15,23-29,43,46-47H,13-14H2,1-9H3/t15?,23?,24?,25?,26?,27 779.26 5315306 BXGC0019798 METHYL 3,4-DIMETHOXYBENZOATE C10H12O4 BIGQPYZPEWAPBG-UHFFFAOYSA-N COC(=O)c1ccc(c(c1)OC)OC InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3 methyl 3,4-dimethoxybenzoate 196.07 16522 CHEMBL446736 BXGC0019799 n.a C41H62O14 UTQDRWSHVALSEO-POXXTHFJSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21-,22 778.41 21632983 BXGC0019800 n.a C22H20O13 DAKHAONGVOPWRO-WJTVCOANSA-N COC(=O)[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3/t15-,16-,17-,20+,22-/m1/s1 492.09 BXGC0019801 n.a C27H28O16 PGJKNZQABLUSRO-CUIFAXMMSA-N CC(=O)O[C@H]1O[C@H](Oc2cc3c(c(c2C)O)C(=O)c2c(C3=O)cc(cc2)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H28O16/c1-7-13(6-12-14(15(7)30)17(32)10-4-3-9(29)5-11(10)16(12)31)40-27-23(19(34)22(37)25(43-27)39-8(2)28)41-26-21(36)18(33)20(35)24(38)42-26/h3-6,18-27,29-30,33-38H,1-2H3/t18-,19-,20-,21+,22+,23+,24-,25+,26+,27+/m1/s1 608.14 BXGC0019802 PLENIRADIN C15H20O4 VNPALOJXXXSTCR-WBWNACRCSA-N O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@@H](C2)C(=C)C(=O)O1)C)(C)O InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11-,12-,13+,15+/m0/s1 (3aS,5aS,6S,8R,8aR,9aS)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one 264.14 5320639 BXGC0019803 n.a C61H98O33 ZDTOIUNPXCHKIP-NBEZYYNKSA-N OCC1(CO)[C@H](O[C@H]2O[C@H](O[C@@H]3O[C@H](O)[C@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O)C[C@]2([C@@H]1CC[C@]1([C@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O[ InChI=1S/C61H98O33/c1-22-41(87-47-40(78)42(27(67)17-83-47)88-53-44(79)60(82,20-64)21-85-53)34(72)39(77)48(86-22)89-43-31(69)26(66)16-84-52(43)94-54(81)61-12-11-55(2,3)13-24(61)23-7-8-28-56(4)14-25(65)45(59(18-62,19-63)29(56)9-10-57(28,5)58(23,6)15-30(61)6 1358.6 BXGC0019804 Bisabolol oxide A C15H26O2 WJHRAVIQWFQMKF-MHEXWIEDSA-N CC1=CCC(CC1)[C@]1(C)CC[C@@H](C(O1)(C)C)O InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12?,13-,15-/m0/s1 (3S,6S)-2,2,6-trimethyl-6-(4-methylcyclohex-3-en-1-yl)oxan-3-ol 238.19 6432251 BXGC0019805 N,N-Dimethylconiine C10H22N DUMHGORTMDIJNA-UHFFFAOYSA-N CCCC1CCCC[N+]1(C)C InChI=1S/C10H22N/c1-4-7-10-8-5-6-9-11(10,2)3/h10H,4-9H2,1-3H3/q+1 1,1-dimethyl-2-propylpiperidin-1-ium 156.18 5316883 BXGC0019806 n.a C14H20Cl4N2O2 HPESIQPIRSOIDD-QLRJEXERSA-N ClC([C@H](C[C@@H]1N(C)C(=O)/C(=C\[C@@H](C(Cl)Cl)C)/N(C1=O)C)C)Cl InChI=1S/C14H20Cl4N2O2/c1-7(11(15)16)5-9-13(21)20(4)10(14(22)19(9)3)6-8(2)12(17)18/h5,7-8,10-12H,6H2,1-4H3/b9-5+/t7-,8-,10-/m0/s1 (3S,6E)-3-[(2S)-3,3-dichloro-2-methylpropyl]-6-[(2S)-3,3-dichloro-2-methylpropylidene]-1,4-dimethylpiperazine-2,5-dione 388.03 15344843 BXGC0019807 n.a C12H17NOS QAXBVGVYDCAVLV-LBPRGKRZSA-N CCN[C@]1(CCCCC1=O)c1cccs1 InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3/t12-/m0/s1 (2S)-2-(ethylamino)-2-thiophen-2-ylcyclohexan-1-one 223.1 73416012 BXGC0019808 Xanthopterin-B2 C9H10N4O4 PBOYABLKUPLHMP-UHFFFAOYSA-N OC1=NC2=NCC(=NC2C(=N1)O)C(=O)C(O)C InChI=1S/C9H10N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,5,14H,2H2,1H3,(H2,10,12,13,16,17) 6-(2-hydroxypropanoyl)-4a,7-dihydro-1H-pteridine-2,4-dione 238.07 25200994 BXGC0019809 Guaia-6,9-diene C15H24 RCMUGHFHXFHKNW-GRTSSRMGSA-N CC(C1=CC2[C@@H](C)CCC2C(=CC1)C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14?,15?/m0/s1 (1S)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene 204.19 101594133 BXGC0019810 Maximol A C28H22O6 LILPTCHQLRKZNG-CKKRXTSSSA-N Oc1cc(O)cc(c1)[C@@H]1c2cc(/C=C/c3cc(O)cc(c3)O)ccc2O[C@H]1c1ccc(cc1)O InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m1/s1 5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol 454.14 637098 CHEMBL4209546 BXGC0019811 n.a C27H36O7 KFNWMXLJLRPJCL-WYEIHJKRSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C InChI=1S/C27H36O7/c1-8-13(2)24(31)33-23-15(4)26(32)19-9-14(3)21(30)18(19)10-17(12-28)11-20(26)22-25(6,7)27(22,23)34-16(5)29/h8-9,11,15,18-20,22-23,28,32H,10,12H2,1-7H3/b13-8+/t15-,18-,19-,20+,22-,23-,26+,27-/m1/s1 472.25 73347289 CHEMBL2375780 BXGC0019812 3beta,13,27-Trihydroxyurs-18-en-28-oic acid gamma-lactone C30H46O4 OXYNISCJGRXIEX-WKHULJDBSA-N OC[C@]12CC[C@@]34C(=C(C)[C@@H](CC4)C)[C@]2(CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)OC3=O InChI=1S/C30H46O4/c1-18-7-13-28-15-16-29(17-31)27(6)12-8-20-25(3,4)22(32)10-11-26(20,5)21(27)9-14-30(29,34-24(28)33)23(28)19(18)2/h18,20-22,31-32H,7-17H2,1-6H3/t18-,20+,21-,22+,26+,27-,28+,29-,30+/m1/s1 470.34 102062194 BXGC0019813 n.a C38H46O9 PYFLPJICKBMZSN-XJKSVYCBSA-N C/C(=C\Cc1c2O[C@H](Cc2c2c(c1O)C(=O)C1=C[C@@H]3C[C@@H]4[C@@]1(O2)[C@@](CC=C(C(=O)O)C)(OC4(C)C)C3=O)C(O)(C)C)/CCC=C(C)C InChI=1S/C38H46O9/c1-19(2)10-9-11-20(3)12-13-23-29(39)28-30(40)25-16-22-17-26-36(7,8)47-37(33(22)41,15-14-21(4)34(42)43)38(25,26)46-32(28)24-18-27(35(5,6)44)45-31(23)24/h10,12,14,16,22,26-27,39,44H,9,11,13,15,17-18H2,1-8H3,(H,42,43)/b20-12+,21-14?/t22-,26 646.31 BXGC0019814 n.a C21H36N2O ZCBATDUBXUJVRC-BXMGTRHOSA-N OC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H](N)C)CC=C1[C@]3(C)CC[C@H](C1)N InChI=1S/C21H36N2O/c1-13(22)17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-24/h3,13,15-19,24H,4-12,22-23H2,1-2H3/t13-,15+,16+,17+,18-,19-,20-,21-/m0/s1 332.28 BXGC0019815 acutumine C19H24ClNO6 FSXRARBVZZKCGJ-FMAJMWNWSA-N COC1=CC(=O)[C@@]2([C@@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CCN1C)CC(=O)C(=C3OC)OC InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19+/m0/s1 397.13 10200848 CHEMBL391628 BXGC0019816 Ethyl-p-digallate C16H14O9 RWQUSEBCPMUDRK-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C16H14O9/c1-2-24-15(22)7-5-11(19)14(12(20)6-7)25-16(23)8-3-9(17)13(21)10(18)4-8/h3-6,17-21H,2H2,1H3 (4-ethoxycarbonyl-2,6-dihydroxyphenyl) 3,4,5-trihydroxybenzoate 350.06 5317260 BXGC0019817 neoeriocitrin C27H32O15 OBKKEZLIABHSGY-CKOCVGQBSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(c(c2)O)O)C([C@@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9?,16?,18?,20-,21+,22-,23+,24?,25?,26-,27+/m0/s1 7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one 596.17 24211956 BXGC0019818 3,3'-DIMETHYLBIPHENYL C14H14 GVEDOIATHPCYGS-UHFFFAOYSA-N Cc1cccc(c1)c1cccc(c1)C InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3 1-methyl-3-(3-methylphenyl)benzene 182.11 11931 BXGC0019819 6-(1,1-Dimethylallyl)genistein C20H18O5 QHOGIWOAXCXNES-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)(C)C InChI=1S/C20H18O5/c1-4-20(2,3)17-14(22)9-15-16(19(17)24)18(23)13(10-25-15)11-5-7-12(21)8-6-11/h4-10,21-22,24H,1H2,2-3H3 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(2-methylbut-3-en-2-yl)chromen-4-one 338.12 44257285 BXGC0019820 n.a C15H24BrClO CXJOFWKRIFZNNT-CTHBEMJXSA-N O[C@H]1CC(=C)[C@@]2(C(C1)(C)C)CC[C@@]([C@@H](C2)Cl)(C)Br InChI=1S/C15H24BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h11-12,18H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m0/s1 (3R,6S,9R,10R)-9-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol 334.07 23425287 BXGC0019821 n.a C15H21BrO2 WXHGXHLQFJCZPI-ATGSNQNLSA-N CC1=CC[C@@]23[C@H](C1)O[C@@](C3(C)C)(Br)C=C[C@@]2(C)O InChI=1S/C15H21BrO2/c1-10-5-6-14-11(9-10)18-15(16,12(14,2)3)8-7-13(14,4)17/h5,7-8,11,17H,6,9H2,1-4H3/t11-,13+,14-,15-/m0/s1 312.07 BXGC0019822 n.a C41H64O12 YEXAKIVRCUYYCW-GJWPHNHISA-N CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@H]1CC[C@]23[C@@H](C1(C)C)[C@@H](O)C[C@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C InChI=1S/C41H64O12/c1-21(42)49-26-19-48-34(31(51-23(3)44)30(26)50-22(2)43)52-28-12-14-41-20-40(41)16-15-37(8)33(39(10)13-11-29(53-39)36(6,7)47)25(46)18-38(37,9)27(40)17-24(45)32(41)35(28,4)5/h24-34,45-47H,11-20H2,1-10H3/t24-,25-,26+,27+,28-,29-,30-,31+,32 748.44 BXGC0019823 (23R)-3-Oxo-23-hydroxycycloarta-24-ene-26-oic acid C30H46O4 WQMAGDSBYCIARL-APXYLACWSA-N O[C@@H](/C=C(/C(=O)O)\C)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C30H46O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-23,31H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,20-,21-,22+,23+,27-,28+,29-,30+/m1/s1 470.34 101881652 BXGC0019824 DIBROMOIODOMETHANE CHBr2I SZVSEQHMMFKGEI-UHFFFAOYSA-N BrC(I)Br InChI=1S/CHBr2I/c2-1(3)4/h1H dibromo(iodo)methane 297.75 11653 BXGC0019825 isobornylthiocyanoacetate C13H17NO2S JMWJGYSYWIJZRH-UHFFFAOYSA-N N#CC(=S)C(=O)OC1CC2C(C1(C)CC2)(C)C InChI=1S/C13H17NO2S/c1-12(2)8-4-5-13(12,3)10(6-8)16-11(15)9(17)7-14/h8,10H,4-6H2,1-3H3 (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) 2-cyano-2-sulfanylideneacetate 251.1 88624132 BXGC0019826 Quresimine A C29H42O7 MKTMIPAPOLDOQT-QAYSIJLNSA-N CO[C@H]1CC(=O)[C@]2([C@]3([C@H]1O)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC(=C(C(=O)O1)CO)C)C)C)C InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1 502.29 10767792 CHEMBL1934583 BXGC0019827 Hemsleyanoside C C54H52O19 AKCFNGPKGXQHGR-FCWAMTDYSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)[C@@H](c1ccc(cc1)O)[C@H]1[C@@H]2[C@H](c2ccc(cc2)O)c2c1c1c(c(c2O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C54H52O19/c55-17-30-43(63)47(67)49(69)53(71-30)37-29(62)16-28-35-32(19-1-7-23(57)8-2-19)40-39(38(35)33(36(28)45(37)65)20-3-9-24(58)10-4-20)41-34(22-13-26(60)15-27(61)14-22)51(21-5-11-25(59)12-6-21)73-52(41)42(46(40)66)54-50(70)48(68)44(64)31(18-5 1004.31 101073880 BXGC0019828 n.a C35H36O14 UKYYHWOZSNNNIL-GBLNCRERSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)C=Cc1ccccc1 InChI=1S/C35H36O14/c36-16-26-29(40)30(41)31(49-34-32(42)35(43,18-45-34)17-44-27(39)12-11-19-7-3-1-4-8-19)33(48-26)46-21-13-22(37)28-23(38)15-24(47-25(28)14-21)20-9-5-2-6-10-20/h1-14,24,26,29-34,36-37,40-43H,15-18H2/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/ 680.21 BXGC0019829 (S)-2,2,6-Trimethylcyclohexanone C9H16O ZPVOLGVTNLDBFI-ZETCQYMHSA-N C[C@H]1CCCC(C1=O)(C)C InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3/t7-/m0/s1 (6S)-2,2,6-trimethylcyclohexan-1-one 140.12 6992946 BXGC0019830 n.a C17H22O3 NVLKRIFJOPPSSC-GLZQIGESSA-N CCO[C@H]1C2=C(C)C(=O)OC2=CC2=CCC[C@@H]([C@@]12C)C InChI=1S/C17H22O3/c1-5-19-15-14-11(3)16(18)20-13(14)9-12-8-6-7-10(2)17(12,15)4/h8-10,15H,5-7H2,1-4H3/t10-,15-,17+/m0/s1 274.16 BXGC0019831 flavocommelin C28H32O15 QLOUGKRWTZAXFE-BKUXFANNSA-N OCC1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)OC)C(C([C@@H]1O)O)O InChI=1S/C28H32O15/c1-39-14-7-15-18(22(34)19(14)27-25(37)23(35)20(32)16(8-29)42-27)12(31)6-13(41-15)10-2-4-11(5-3-10)40-28-26(38)24(36)21(33)17(9-30)43-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16?,17?,20-,21-,23+,24?,25?,26?,27+,28-/m1/s1 5-hydroxy-7-methoxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 608.17 44258346 BXGC0019832 Actinidine C10H13N ZHQQRIUYLMXDPP-SSDOTTSWSA-N C[C@@H]1CCc2c1cncc2C InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m1/s1 (7R)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine 147.1 9812811 BXGC0019833 n.a C18H24O9 GXWMROWCLLTGLD-KNRBTRIGSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](O3)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H24O9/c1-7(2)10-5-9(21)14-11(25-10)3-8(20)4-12(14)26-18-17(24)16(23)15(22)13(6-19)27-18/h3-4,7,10,13,15-20,22-24H,5-6H2,1-2H3/t10-,13+,15+,16-,17+,18+/m0/s1 384.14 BXGC0019834 chelidonate C7H4O6 PBAYDYUZOSNJGU-UHFFFAOYSA-L [O-]C(=O)c1oc(cc(=O)c1)C(=O)[O-] InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2 4-oxopyran-2,6-dicarboxylate 181.99 4678324 BXGC0019835 ent-pimara-8(14),15-diene C20H32 XDSYKASBVOZOAG-JYBIWHBTSA-N C=C[C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCCC1(C)C InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1 (4aR,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene 272.25 12314280 CHEMBL4295035 BXGC0019836 n.a C19H24O6 UHQUEEGNYNSHKI-QEIPJPASSA-N O=C1C[C@@H](C)C2=CC(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h6-8,12-16,22-23H,5H2,1-4H3/t7-,8-,12-,13+,14-,15-,16-,18+,19+/m1/s1 348.16 76314382 CHEMBL3120502 BXGC0019837 triacylglycerol C57H108O6 RBLADLVPSYELCA-IKPAITLHSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h27,30,54H,4-26,28-29,31-53H2,1-3H3/b30-27- [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate 888.81 13183956 BXGC0019838 Kushenol B C30H36O6 CDNAGJNJVFLMRS-UHFFFAOYSA-N CC(=CCC(C(=C)C)Cc1c2OC(CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)C InChI=1S/C30H36O6/c1-16(2)7-9-19(18(5)6)13-23-28(34)22(11-8-17(3)4)29(35)27-25(33)15-26(36-30(23)27)21-12-10-20(31)14-24(21)32/h7-8,10,12,14,19,26,31-32,34-35H,5,9,11,13,15H2,1-4,6H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 492.25 5318891 BXGC0019839 1,3-diethylbenzene C10H14 AFZZYIJIWUTJFO-UHFFFAOYSA-N CCc1cccc(c1)CC InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3 1,3-diethylbenzene 134.11 8864 BXGC0019840 cis-Verbenol C10H16O WONIGEXYPVIKFS-HRDYMLBCSA-N CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m1/s1 (1R,2R,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol 152.12 164888 BXGC0019841 Procyanidin B5 C30H26O12 GMISZFQPFDAPGI-OSYQBESMSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28+,29-,30-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 11649946 BXGC0019842 n.a C25H34N2O9 JFLKVAOGXZTMRU-MGYRQHPQSA-N CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)C)C)N=C(c1cccc(c1O)N=CO)O InChI=1S/C25H34N2O9/c1-5-6-7-8-10-18-22(36-16(4)29)15(3)35-25(33)20(14(2)34-24(18)32)27-23(31)17-11-9-12-19(21(17)30)26-13-28/h9,11-15,18,20,22,30H,5-8,10H2,1-4H3,(H,26,28)(H,27,31)/t14-,15+,18-,20+,22+/m1/s1 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate 506.23 54764156 BXGC0019843 Abrusin-2''-O-apioside C28H34O15 MZNSVGNKPYNUSU-YKKKUJLLSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OCC([C@H]1O)(O)CO)c1c(OC)c(OC)c(c2c1OC(CC2=O)c1ccc(cc1)O)O InChI=1S/C28H34O15/c1-38-22-17(21-16(19(34)24(22)39-2)13(32)7-14(41-21)11-3-5-12(31)6-4-11)23-25(20(35)18(33)15(8-29)42-23)43-27-26(36)28(37,9-30)10-40-27/h3-6,14-15,18,20,23,25-27,29-31,33-37H,7-10H2,1-2H3/t14?,15-,18-,20+,23+,25-,26+,27+,28?/m1/s1 8-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one 610.19 11972327 BXGC0019844 Yuanhuapine C29H34O10 KXQIRSPCAUQOEP-ZPMPWWEHSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H](C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)C)C)c1ccccc1 InChI=1S/C29H34O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-10,14-15,18-19,21-24,30,33-34H,1,11-12H2,2-5H3/t14-,15+,18+,19-,21+,22-,23+,24+,25-,26+,27-,28-,29+/m0/ 542.22 73347309 CHEMBL2376819 BXGC0019845 Purpeline C21H24N2O2 WCCNKCFWOIBUOQ-WIQUFBGXSA-N C/C=C/1\CN2[C@@H]3[C@@H]4[C@H]1CC2[C@H]1C(C4=O)(C3)c2c(N1C)c(OC)ccc2 InChI=1S/C21H24N2O2/c1-4-11-10-23-14-8-12(11)17-15(23)9-21(20(17)24)13-6-5-7-16(25-3)18(13)22(2)19(14)21/h4-7,12,14-15,17,19H,8-10H2,1-3H3/b11-4+/t12-,14?,15-,17-,19-,21?/m0/s1 336.18 101967087 BXGC0019846 Madagascin C20H18O5 AIEGEPAELPMAPY-UHFFFAOYSA-N CC(=CCOc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C)C InChI=1S/C20H18O5/c1-10(2)4-5-25-12-8-14-18(16(22)9-12)20(24)17-13(19(14)23)6-11(3)7-15(17)21/h4,6-9,21-22H,5H2,1-3H3 1,8-dihydroxy-3-methyl-6-(3-methylbut-2-enoxy)anthracene-9,10-dione 338.12 378693 CHEMBL1800811 BXGC0019847 n.a C55H84O19 SQJXSGAFKJUKQM-KPSZCUBPSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C55H84O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,5 [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl 1048.56 101841593 BXGC0019848 (3aR)-4beta-(3-Methoxy-4-acetoxyphenyl)-6,9beta-diacetoxy-7-methoxy-1,3,3abeta,4,9,9abeta-hexahydronaphtho[2,3-c]furan C26H28O9 VJERPUFNZZFMSD-PMWPQBSLSA-N COc1cc(ccc1OC(=O)C)[C@@H]1[C@H]2COC[C@H]2[C@@H](c2c1cc(OC(=O)C)c(c2)OC)OC(=O)C InChI=1S/C26H28O9/c1-13(27)33-21-7-6-16(8-22(21)30-4)25-17-9-24(34-14(2)28)23(31-5)10-18(17)26(35-15(3)29)20-12-32-11-19(20)25/h6-10,19-20,25-26H,11-12H2,1-5H3/t19-,20+,25-,26+/m0/s1 [(3aS,4S,9S,9aR)-7-acetyloxy-9-(4-acetyloxy-3-methoxyphenyl)-6-methoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-4-yl] acetate 484.17 102516092 BXGC0019849 Sapimukoside J C44H72O12 WXPLNLUCIZYQKD-BXOMEGNASA-N CCO[C@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C=C(C)C InChI=1S/C44H72O12/c1-10-51-38-25(20-24(54-38)19-22(2)3)26-13-17-44(9)28-11-12-30-41(5,6)31(15-16-42(30,7)27(28)14-18-43(26,44)8)56-40-37(50)35(48)33(46)29(55-40)21-52-39-36(49)34(47)32(45)23(4)53-39/h11,19,23-27,29-40,45-50H,10,12-18,20-21H2,1-9H3/t23-,2 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]me 792.5 101412378 BXGC0019850 n.a C16H24O4 IVWXOXMSDQFMDV-XPLGWORNSA-N COC(=O)[C@H](C1=C[C@@]2(C)[C@@H](CC1=O)CC[C@@H]([C@@H]2C)O)C InChI=1S/C16H24O4/c1-9(15(19)20-4)12-8-16(3)10(2)13(17)6-5-11(16)7-14(12)18/h8-11,13,17H,5-7H2,1-4H3/t9-,10-,11+,13-,16+/m0/s1 280.17 BXGC0019851 1-(2,6-dihydroxyphenyl)-1-octanone C14H20O3 SXJJVNCFPXBQMK-UHFFFAOYSA-N CCCCCCCC(=O)c1c(O)cccc1O InChI=1S/C14H20O3/c1-2-3-4-5-6-8-11(15)14-12(16)9-7-10-13(14)17/h7,9-10,16-17H,2-6,8H2,1H3 1-(2,6-dihydroxyphenyl)octan-1-one 236.14 58709380 BXGC0019852 grandiamide D C18H24N2O4 WOTLWTYQIXFLFZ-SCOAYWHSSA-N OC[C@@H](C(=C)C(=NCCCCN=C(/C=C/c1ccccc1)O)O)O InChI=1S/C18H24N2O4/c1-14(16(22)13-21)18(24)20-12-6-5-11-19-17(23)10-9-15-7-3-2-4-8-15/h2-4,7-10,16,21-22H,1,5-6,11-13H2,(H,19,23)(H,20,24)/b10-9+/t16-/m0/s1 (3R)-3,4-dihydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide 332.17 23655943 CHEMBL251414 BXGC0019853 n.a C45H72O21S YKXIZNMSSDBADH-ZURLXEFXSA-M OC[C@H]1O[C@@H](OCC(=C)CC[C@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OS(=O)(=O)[O-])C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H72O21S/c1-19(17-59-40-37(53)36(52)33(49)28(16-46)62-40)9-12-45(58-6)20(2)31-27(65-45)15-26-24-8-7-22-13-23(47)14-30(44(22,5)25(24)10-11-43(26,31)4)63-42-39(34(50)29(18-60-42)66-67(55,56)57)64-41-38(54)35(51)32(48)21(3)61-41/h7,20-21,23-42,46- 979.42 BXGC0019854 n.a C11H14O6S GFCGHZMYJSRVMB-JTQLQIEISA-M COc1cc(cc(c1[O-])OC)[C@@H](S(=O)(=O)O)C=C InChI=1S/C11H14O6S/c1-4-10(18(13,14)15)7-5-8(16-2)11(12)9(6-7)17-3/h4-6,10,12H,1H2,2-3H3,(H,13,14,15)/p-1/t10-/m0/s1 273.04 BXGC0019855 19-Nordehydroabiet-4(8)-ene C19H26 ZPQHNIHJSIZREW-NNBQYGFHSA-N C=C1CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C InChI=1S/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3/t17?,19-/m0/s1 (4aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene 254.2 11043305 BXGC0019856 apocynoside II C19H30O9 UBPXJBQKHFQSGI-FNNVBTKYSA-N OC[C@H]1O[C@@H](OCC2=CC(=O)CC([C@@]2(O)/C=C/[C@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O9/c1-10(21)4-5-19(26)11(6-12(22)7-18(19,2)3)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t10-,13-,14-,15+,16-,17-,19-/m1/s1 (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 402.19 11025815 BXGC0019857 6,7-dihydroxychroman-2-one C9H8O4 QNHQEUFMIKRNTB-UHFFFAOYSA-N O=C1CCc2c(O1)cc(c(c2)O)O InChI=1S/C9H8O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h3-4,10-11H,1-2H2 6,7-dihydroxy-3,4-dihydrochromen-2-one 180.04 14701353 BXGC0019858 Peraksine C19H22N2O2 LVOPRJWLXUCHRL-INNIGDEVSA-N OC1OCC2C3[C@H]1C1Cc4c(C(C3)N1C2C)[nH]c1c4cccc1 InChI=1S/C19H22N2O2/c1-9-13-8-23-19(22)17-11(13)6-16-18-12(7-15(17)21(9)16)10-4-2-3-5-14(10)20-18/h2-5,9,11,13,15-17,19-20,22H,6-8H2,1H3/t9?,11?,13?,15?,16?,17-,19?/m0/s1 310.17 6325796 BXGC0019859 n.a C20H22O4 JSHREDUFRCIMIY-MHWRWJLKSA-N O=C/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/CCC=C(C)C InChI=1S/C20H22O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12-13H,4,8,11H2,1-3H3/b16-10+ 326.15 BXGC0019860 o-Methylferulic acid C11H12O4 HJBWJAPEBGSQPR-XQRVVYSFSA-N COc1cc(/C=C\C(=O)O)ccc1OC InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4- (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid 208.07 1585026 BXGC0019861 n.a C27H48O8S WKYNRZGNFRKSLN-ZIOQXUTKSA-M O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2[C@@H](CC[C@@H](C(C)C)OS(=O)(=O)[O-])C)C)C InChI=1S/C27H48O8S/c1-15(2)22(35-36(32,33)34)7-6-16(3)20-13-21(29)24-18-12-23(30)27(31)14-17(28)8-11-26(27,5)19(18)9-10-25(20,24)4/h15-24,28-31H,6-14H2,1-5H3,(H,32,33,34)/p-1/t16-,17+,18-,19+,20-,21+,22+,23-,24-,25-,26-,27+/m1/s1 531.3 BXGC0019862 Lobustolide H C28H37ClO12 MDILJZNWKHVGLR-CCCDGKERSA-N CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@H](CCC(=C)[C@@H]([C@H]3[C@@]1(O)[C@@H](C)C(=O)O3)Cl)OC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@@]12CO1)OC(=O)C InChI=1S/C28H37ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h13,18-24,35H,1,8-11H2,2-7H3/t13-,18-,19-,20+,21-,22+,23-,24-,26-,27+,28-/m0/s1 600.2 21607197 BXGC0019863 4-Methylpentyl hexanoate C12H24O2 IZVWMVLDHOGHMJ-UHFFFAOYSA-N CCCCCC(=O)OCCCC(C)C InChI=1S/C12H24O2/c1-4-5-6-9-12(13)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3 4-methylpentyl hexanoate 200.18 567342 BXGC0019864 beta-chamigrene C15H24 WLNGPDPILFYWKF-OAHLLOKOSA-N CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1 (6R)-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene 204.19 442353 BXGC0019865 n.a C30H50O JFSHUTJDVKUMTJ-YTMGNKDFSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23-,24-,27+,28-,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 426.39 BXGC0019866 n.a C40H46O12 MKJGZDLMXUGLBP-HZYAOAIPSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C40H46O12/c1-9-38(7)21-27(51-34(44)25-16-12-10-13-17-25)31-39(8)28(20-29(48-22(2)41)40(31,47)36(38)46)37(5,6)32(50-24(4)43)30(49-23(3)42)33(39)52-35(45)26-18-14-11-15-19-26/h9-19,27-33,47H,1,20-21H2,2-8H3/t27-,28+,29-,30+,31-,32-,33+,38+,39+,40+/ [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 718.3 9987409 BXGC0019867 gamma-Muurolene C15H24 WRHGORWNJGOVQY-ZNMIVQPWSA-N CC1=C[C@@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1 (1S,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene 204.19 12313020 BXGC0019868 5-Hydroxymatatabiether C10H16O2 QZYDNGSONZSLGW-UHFFFAOYSA-N CC1COC2(C(=C)C1CC2O)C InChI=1S/C10H16O2/c1-6-5-12-10(3)7(2)8(6)4-9(10)11/h6,8-9,11H,2,4-5H2,1,3H3 2,5-dimethyl-8-methylidene-4-oxabicyclo[3.2.1]octan-6-ol 168.12 5318260 BXGC0019869 n.a C46H34O30 ZVFDKYBWZMATCT-QRAPYVTDSA-N O[C@@H]1CO[C@@]([C@@H]([C@H]1O)O)(O)[C@@H]1[C@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O InChI=1S/C46H34O30/c47-9-1-6-14(28(55)24(9)51)15-7(2-10(48)25(52)29(15)56)43(67)74-37-13(5-71-41(6)65)73-42(66)8-3-11(49)26(53)30(57)16(8)17-20-18(32(59)35(62)31(17)58)19-21-22(34(61)36(63)33(19)60)23(38(75-45(21)69)39(37)76-44(20)68)46(70)40(64)27(54)12( 1066.11 BXGC0019870 cis-3-Methylcyclohexanol C7H14O HTSABYAWKQAHBT-NKWVEPMBSA-N C[C@H]1CCC[C@H](C1)O InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7+/m0/s1 (1R,3S)-3-methylcyclohexan-1-ol 114.1 21599 VF4 BXGC0019871 (2R,3R)-pinobanksin 3-isobutyrate C19H18O6 JNCYKKGPRMPXLQ-MSOLQXFVSA-N O=C(C(C)C)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1 InChI=1S/C19H18O6/c1-10(2)19(23)25-18-16(22)15-13(21)8-12(20)9-14(15)24-17(18)11-6-4-3-5-7-11/h3-10,17-18,20-21H,1-2H3/t17-,18+/m1/s1 [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] 2-methylpropanoate 342.11 46886756 CHEMBL1094267 BXGC0019872 n.a C20H15NO7 BDIDGPKAKZZUQM-UHFFFAOYSA-N COC(=O)N1CCc2c3c1cc1C(=O)C=C(C(=O)c1c3c1c(c2)OCO1)OC InChI=1S/C20H15NO7/c1-25-13-7-12(22)10-6-11-15-9(3-4-21(11)20(24)26-2)5-14-19(28-8-27-14)17(15)16(10)18(13)23/h5-7H,3-4,8H2,1-2H3 381.08 BXGC0019873 Patchoulane C15H26 MVZZUMCHPFHUOS-UHFFFAOYSA-N CC1CCC23C1CC(C3(C)C)CCC2C InChI=1S/C15H26/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10-13H,5-9H2,1-4H3 206.2 29408 BXGC0019874 glucoerucin C12H23NO9S3 GKUMMDFLKGFCKH-KALKGZTMSA-N CSCCCC/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfanyl-N-sulfooxypentanimidothioate 421.05 9548895 BXGC0019875 2'-Methoxyaucuparin C15H16O4 GTMXRTKUWSWHFI-UHFFFAOYSA-N COc1ccccc1c1cc(OC)c(c(c1)OC)O InChI=1S/C15H16O4/c1-17-12-7-5-4-6-11(12)10-8-13(18-2)15(16)14(9-10)19-3/h4-9,16H,1-3H3 2,6-dimethoxy-4-(2-methoxyphenyl)phenol 260.1 44720381 CHEMBL3746939 BXGC0019876 Isoamyl valerate C10H20O2 UBLAMKHIFZBBSS-UHFFFAOYSA-N CCCCC(=O)OCCC(C)C InChI=1S/C10H20O2/c1-4-5-6-10(11)12-8-7-9(2)3/h9H,4-8H2,1-3H3 3-methylbutyl pentanoate 172.15 74901 BXGC0019877 2,2'-Benzylidenebis(3-methylbenzofuran) C25H20O2 HXVLNMWFSLLIHE-UHFFFAOYSA-N Cc1c(oc2c1cccc2)C(c1oc2c(c1C)cccc2)c1ccccc1 InChI=1S/C25H20O2/c1-16-19-12-6-8-14-21(19)26-24(16)23(18-10-4-3-5-11-18)25-17(2)20-13-7-9-15-22(20)27-25/h3-15,23H,1-2H3 3-methyl-2-[(3-methyl-1-benzofuran-2-yl)-phenylmethyl]-1-benzofuran 352.15 631793 BXGC0019878 ZEDOALACTONE C C15H22O4 BQDXDGDOYPUUOD-YLXLXVFQSA-N O=C1O[C@@H]2C(=C1C)C[C@H]1[C@@H]([C@@](C2)(C)O)CC[C@]1(C)O InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3/t10-,11-,12-,14-,15-/m0/s1 (3aS,5S,5aS,8S,8aS)-5,8-dihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydro-3aH-azuleno[6,5-b]furan-2-one 266.15 73354955 CHEMBL2386517 BXGC0019879 4-[(E,3S,5S)-3-Hydroxy-5-Methoxy-7-Phenylhept-6-Enyl]Phenol C20H24O3 NIRQKBHHMBICRP-JSOHEYHYSA-N CO[C@@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccccc1 InChI=1S/C20H24O3/c1-23-20(14-10-16-5-3-2-4-6-16)15-19(22)13-9-17-7-11-18(21)12-8-17/h2-8,10-12,14,19-22H,9,13,15H2,1H3/b14-10+/t19-,20+/m0/s1 4-[(E,3S,5S)-3-hydroxy-5-methoxy-7-phenylhept-6-enyl]phenol 312.17 10519199 CHEMBL478095 BXGC0019880 n.a C29H46O5 WVRSKIZLQKFGLC-GIHSDNFXSA-N O=C[C@H]1[C@H](C(=O)C)[C@@H](O)C[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CCC[C@]2(C)CC InChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)21(26)10-13-28(6)22(27)15-24(34-18(3)32)29(7)19(16-30)25(17(2)31)20(33)14-23(28)29/h16,19-25,33H,8-15H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27-,28+,29+/m0/s1 474.33 BXGC0019881 polyneuridine C21H24N2O3 RCEFXZXHYFOPIE-KGVSQERTSA-N C/C=C/1\CN2C3CC1C(C2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3+ 352.18 5374154 BXGC0019882 (+)-1,2-Methylenedioxy-5,6,6aalpha,7-tetrahydro-4H-dibenzo[de,g]quinoline C17H15NO2 VZTUKBKUWSHDFM-ZDUSSCGKSA-N c1ccc2c(c1)C[C@H]1c3c2c2OCOc2cc3CCN1 InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m0/s1 265.11 26202781 BXGC0019883 3-O-methyl-isosecotanapartholide C16H20O5 YMBVLYVGHGDKHO-WHOFXGATSA-N CO[C@H]1CC(=O)C(=C1C)[C@H]1OC(=O)C(=C)[C@@H]1CCC(=O)C InChI=1S/C16H20O5/c1-8(17)5-6-11-9(2)16(19)21-15(11)14-10(3)13(20-4)7-12(14)18/h11,13,15H,2,5-7H2,1,3-4H3/t11-,13-,15-/m0/s1 (4S,5S)-5-[(3S)-3-methoxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one 292.13 70697791 BXGC0019884 Eicosenoic acid C20H38O2 FIKTURVKRGQNQD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC=CC(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22) icos-2-enoic acid 310.29 3035221 BXGC0019885 n.a C15H22O3 KQEADOUDJYBGFC-ZNIXKSQXSA-N C[C@@H](CCC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)O InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-10,13-14,16H,3-5,7-8H2,1-2H3/t9-,10-,13+,14-/m0/s1 250.16 BXGC0019886 neoprocurcumenol C15H22O2 DAUDFKSHOYLOOB-ZFWWWQNUSA-N CC(=C1C[C@H]2C(=C(CC1=O)C)CC[C@]2(C)O)C InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h13,17H,5-8H2,1-4H3/t13-,15-/m0/s1 (3S,3aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,7-tetrahydro-1H-azulen-6-one 234.16 14543200 BXGC0019887 Ginkgolide A C20H24O9 FPUXKXIZEIDQKW-QOHNDBQUSA-N O=C1O[C@H]2[C@@]([C@@H]1C)(O)C13C4(C2)[C@H](OC3=O)C[C@H](C24[C@@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10-,11+,15-,17?,18?,19-,20?/m1/s1 408.14 15944765 CHEMBL1472160 BXGC0019888 n.a C32H48O4 ACPQHJVBMJBRJO-BCTXLRGRSA-N CC(=O)O[C@H]1[C@H](C=C(C)C)O[C@H]2[C@H]([C@@H]1C)[C@@]1(C)CCC3=C([C@@]1(C2)C)CC[C@H]1[C@]3(C)CCC(=O)C1(C)C InChI=1S/C32H48O4/c1-18(2)16-23-28(35-20(4)33)19(3)27-24(36-23)17-32(9)22-10-11-25-29(5,6)26(34)13-14-30(25,7)21(22)12-15-31(27,32)8/h16,19,23-25,27-28H,10-15,17H2,1-9H3/t19-,23-,24+,25+,27-,28+,30+,31+,32-/m0/s1 496.36 BXGC0019889 Shermilamine D C21H20N4OS GNFZXVRWYHFYNY-UHFFFAOYSA-N CN(CCc1c2SCC(=Nc2c2c3c1[nH]c1ccccc1c3ccn2)O)C InChI=1S/C21H20N4OS/c1-25(2)10-8-14-18-17-13(12-5-3-4-6-15(12)23-18)7-9-22-19(17)20-21(14)27-11-16(26)24-20/h3-7,9,23H,8,10-11H2,1-2H3,(H,24,26) 376.14 9842634 BXGC0019890 n.a C68H52O44 LCYCFZPQPQLORC-YUHAIENSSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c InChI=1S/C68H52O44/c69-24-1-16(2-25(70)41(24)82)59(94)102-15-38-55(107-60(95)17-3-26(71)42(83)27(72)4-17)57(109-61(96)18-5-28(73)43(84)29(74)6-18)58(68(105-38)112-63(98)20-9-32(77)45(86)33(78)10-20)110-66(101)23-13-35(80)47(88)51(92)53(23)106-54-36(81)12- 1572.18 BXGC0019891 3-hexenylacetate C8H14O2 NPFVOOAXDOBMCE-UHFFFAOYSA-N CCC=CCCOC(=O)C InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3 hex-3-enyl acetate 142.1 15574 BXGC0019892 Ginsenoside Rg2 C42H72O13 AGBCLJAHARWNLA-DQUQINEDSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6 784.5 21599924 CHEMBL505747 BXGC0019893 n.a C15H26O2 QNMWLBQJIVQIBA-WNZMXVTFSA-N C/C/1=C\[C@H](O)C/C(=C/[C@@H]([C@@H](CC1)C(C)C)O)/C InChI=1S/C15H26O2/c1-10(2)14-6-5-11(3)7-13(16)8-12(4)9-15(14)17/h7,9-10,13-17H,5-6,8H2,1-4H3/b11-7+,12-9+/t13-,14-,15-/m0/s1 238.19 CHEMBL464163 BXGC0019894 n.a C30H48O5 JXSVIVRDWWRQRT-ARXCUFKZSA-N OC[C@]1(C)[C@H](O)[C@@H](O)C[C@@]2([C@H]1CC[C@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18-,20+,21-,22+,23+,24-,26-,27+,28-,29+,30+/m1/s1 488.35 BXGC0019895 Vicine C10H18N4O7 OJXJYCZNYLAJJN-PEZDQLOGSA-N OC[C@H]1O[C@@H](OC2C(N)NC(=N)N=C2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C10H18N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-7,9,15-18H,1,11H2,(H3,12,13,14,19)/t2-,3-,4+,5-,6?,7?,9+/m1/s1 2,4-diamino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydro-1H-pyrimidin-6-one 306.12 11968302 BXGC0019896 erigeroside C11H14O8 QCBPBADGYXFZSW-ZHVGPZTNSA-N OC[C@H]1O[C@@H](Oc2coccc2=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H14O8/c12-3-6-8(14)9(15)10(16)11(18-6)19-7-4-17-2-1-5(7)13/h1-2,4,6,8-12,14-16H,3H2/t6-,8-,9+,10-,11+/m1/s1 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one 274.07 162876 BXGC0019897 pongapinone B C23H24O6 QNKSZZRDFRCBNL-SFHVURJKSA-N COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc2c(c1)OCO2 InChI=1S/C23H24O6/c1-13(2)5-7-15-19(25-3)11-21(26-4)22-16(24)10-18(29-23(15)22)14-6-8-17-20(9-14)28-12-27-17/h5-6,8-9,11,18H,7,10,12H2,1-4H3/t18-/m0/s1 (2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 396.16 127022 CHEMBL455366 BXGC0019898 Glyyunnanprosapogenin D C42H62O17 LKBVWZAHWLLJRO-IAPCRSCMSA-N OC(=O)[C@H]1O[C@@H](OC2C(O)CC3(C(C2(C)C)CCC2(C3C=CC3=C4CC(C)(C(=O)O)C(CC4(CCC23C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H62O17/c1-37(2)20-10-11-42(7)21(39(20,4)15-19(43)31(37)59-35-28(49)24(45)26(47)30(58-35)33(52)53)9-8-17-18-14-40(5,36(54)55)22(16-38(18,3)12-13-41(17,42)6)56-34-27(48)23(44)25(46)29(57-34)32(50)51/h8-9,19-31,34-35,43-49H,10-16H2,1-7H3,(H,50,51 (2S,3S,4S,5R,6R)-6-[[2-carboxy-10-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 838.4 5317770 BXGC0019899 Pierisformoside E C26H40O9 MOMFYZURGITBHF-CWUJBPFBSA-N OC[C@H]1O[C@@H](O[C@]2(C)C[C@@]34C[C@H]2CC[C@H]4C(=C)[C@@H]2[C@@](C3)(O)C(=O)C([C@H](C2)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O9/c1-12-14-6-5-13-8-25(14,11-26(33)15(12)7-17(28)23(2,3)22(26)32)10-24(13,4)35-21-20(31)19(30)18(29)16(9-27)34-21/h13-21,27-31,33H,1,5-11H2,2-4H3/t13-,14+,15-,16-,17+,18-,19+,20-,21+,24-,25+,26-/m1/s1 496.27 102013421 BXGC0019900 5-Cinnamoyl-10-aceyltaxicin I C31H38O8 NGQXSOASEIXLIY-WDWXCWQWSA-N CC(=O)O[C@H]1[C@H](O)[C@]2(C)CC[C@@H](C(=C)[C@H]2[C@@H]([C@]2(C(C1=C(C)C(=O)C2)(C)C)O)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C31H38O8/c1-17-21(33)16-31(37)27(35)25-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-30(25,6)28(36)26(38-19(3)32)24(17)29(31,4)5/h7-13,22,25-28,35-37H,2,14-16H2,1,3-6H3/b13-12+/t22-,25-,26+,27-,28-,30+,31+/m0/s1 538.26 5315894 BXGC0019901 n.a C16H12O10 FFXNWXXYPHZXTP-ZDUSSCGKSA-N COC(=O)[C@H]1OC(=O)c2c3c1c(CC(=O)OC)c(=O)oc3c(c(c2)O)O InChI=1S/C16H12O10/c1-23-8(18)4-6-10-9-5(14(20)26-13(10)16(22)24-2)3-7(17)11(19)12(9)25-15(6)21/h3,13,17,19H,4H2,1-2H3/t13-/m0/s1 364.04 77461168 CHEMBL3236504 BXGC0019902 (3aS)-3,3abeta,4,5,9abeta,9balpha-Hexahydro-9-(hydroxymethyl)-3alpha,6-dimethylazuleno[4,5-b]furan-2,7-dione C15H18O4 SNIFBMIPCYBVSS-WNIABHAQSA-N OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)[C@@H]3C InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10+,13+,14+/m1/s1 (3R,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione 262.12 14163575 BXGC0019903 n.a C15H20O2 LGGISTNQEQBGNY-YUELXQCFSA-N C=C1[C@@H]2CC[C@@]3([C@@](C2)(OC1=O)C(=C)CCC3)C InChI=1S/C15H20O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h12H,1-2,4-9H2,3H3/t12-,14-,15+/m1/s1 232.15 11020766 BXGC0019904 n.a C23H28O8 VGMOUMWYTMZSAT-VHPWJVAPSA-N COc1cc(cc(c1OC)OC)[C@@H]([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c(c(c1)OC)O InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(26-2)21(24)17(8-13)27-3)14-9-18(28-4)22(30-6)19(10-14)29-5/h7-10,12,15,20,24H,11H2,1-6H3/t12-,15+,20-/m0/s1 432.18 BXGC0019905 5alpha,6beta,7beta-Trihydroxy-8alpha-methoxy-2-(2-phenylethyl) chromone C18H20O6 SJVLITUOIFWQGB-GARNVTTQSA-N COC1[C@H](O)[C@H](O)C(c2c1oc(CCc1ccccc1)cc2=O)O InChI=1S/C18H20O6/c1-23-18-16(22)15(21)14(20)13-12(19)9-11(24-17(13)18)8-7-10-5-3-2-4-6-10/h2-6,9,14-16,18,20-22H,7-8H2,1H3/t14?,15-,16-,18?/m1/s1 (6R,7R)-5,6,7-trihydroxy-8-methoxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one 332.13 5322081 BXGC0019906 n.a C15H8O14S2 VGXGYZZMKLDKEF-UHFFFAOYSA-L COc1c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OS(=O)(=O)[O-])[O-])OS(=O)(=O)O InChI=1S/C15H8O14S2/c1-25-11-7(29-31(22,23)24)3-5-9-8-4(15(18)27-13(9)11)2-6(28-30(19,20)21)10(16)12(8)26-14(5)17/h2-3,16H,1H3,(H,19,20,21)(H,22,23,24)/p-2 473.92 BXGC0019907 Malonganenone C C21H35NO2 HWWWXUSKGJVFKD-MILJQCCCSA-N OC=NC/C=C(/CC/C=C(/CCC/C(=C\C(=O)CC(C)C)/C)\C)\C InChI=1S/C21H35NO2/c1-17(2)14-21(24)15-20(5)11-7-9-18(3)8-6-10-19(4)12-13-22-16-23/h8,12,15-17H,6-7,9-11,13-14H2,1-5H3,(H,22,23)/b18-8+,19-12+,20-15- N-[(2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl]formamide 333.27 11566180 BXGC0019908 Pinyunin B C20H28O3 MRGKHDWUXCFJLK-JQERWDHBSA-N CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1=O)(C)CCC[C@@]3(C)C(=O)O)C InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15,17H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,17+,19+,20+/m0/s1 (1R,4aR,4bR,10aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid 316.2 52325861 BXGC0019909 3,7-Dimethoxycoumarin C11H10O4 IAFJNCMUCQDWCR-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)c(c2)OC InChI=1S/C11H10O4/c1-13-8-4-3-7-5-10(14-2)11(12)15-9(7)6-8/h3-6H,1-2H3 3,7-dimethoxychromen-2-one 206.06 609836 BXGC0019910 erythro-ascorbate C5H6O3 AWNLUIGMHSSXHB-UHFFFAOYSA-N OCC1OC(=O)C=C1 InChI=1S/C5H6O3/c6-3-4-1-2-5(7)8-4/h1-2,4,6H,3H2 2-(hydroxymethyl)-2H-furan-5-one 114.03 144863 BXGC0019911 oleic acid C11H18O2 IQGURDMZNWKPEW-VHYPUYLQSA-N C/C=C/CCCC/C=C/CC(=O)O InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3,8-9H,4-7,10H2,1H3,(H,12,13)/b3-2+,9-8+ (3E,9E)-undeca-3,9-dienoic acid 182.13 52914864 BXGC0019912 3beta-(3,4-Dihydroxycinnamoyloxy)oleana-12-ene-23,28-diol C39H56O6 VEOYEUQHJXNXHF-YIEOTUJOSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)CO)C)C)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C39H56O6/c1-34(2)17-19-39(24-41)20-18-37(5)26(27(39)22-34)9-11-31-35(3)15-14-32(36(4,23-40)30(35)13-16-38(31,37)6)45-33(44)12-8-25-7-10-28(42)29(43)21-25/h7-10,12,21,27,30-32,40-43H,11,13-20,22-24H2,1-6H3/b12-8+/t27-,30+,31+,32-,35-,36-,37+,38+,3 [(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 620.41 10651525 CHEMBL503195 BXGC0019913 7,8-Secoparaferruginone C20H28O3 JCLGBJLXHLKJPT-AZUAARDMSA-N O=CC[C@H]1C(C)(C)CCC[C@]1(C)C1=CC(=O)C(=CC1=O)C(C)C InChI=1S/C20H28O3/c1-13(2)14-11-17(23)15(12-16(14)22)20(5)9-6-8-19(3,4)18(20)7-10-21/h10-13,18H,6-9H2,1-5H3/t18-,20+/m0/s1 2-[(1S,2S)-2-(3,6-dioxo-4-propan-2-ylcyclohexa-1,4-dien-1-yl)-2,6,6-trimethylcyclohexyl]acetaldehyde 316.2 10018666 CHEMBL455370 BXGC0019914 THUNBERGINOL C C15H12O5 WMAITHDYVBQITD-UHFFFAOYSA-N Oc1ccc(cc1)C1OC(=O)c2c(C1)cc(cc2O)O InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2 6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one 272.07 10333412 CHEMBL69267 BXGC0019915 ETHYL ROSMARINATE C20H20O8 ROJRNQOAUDCMES-KRZKXXONSA-N CCOC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C20H20O8/c1-2-27-20(26)18(11-13-4-7-15(22)17(24)10-13)28-19(25)8-5-12-3-6-14(21)16(23)9-12/h3-10,18,21-24H,2,11H2,1H3/b8-5+/t18-/m1/s1 ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate 388.12 44437692 CHEMBL241613 BXGC0019916 4-hydroxy-5-methylene-3-octadecylidenedihydrofuran-2-one C23H40O3 SQZLNCJQWPKOOM-SUAFWNPMSA-N CCCCCCCCCCCCCCCCC/C=C/1\C(=O)OC(=C)[C@H]1O InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19-/t22-/m1/s1 (3Z,4S)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one 364.3 11210739 BXGC0019917 isocudraniaxanthone A C18H16O6 GXZSMOZDSUSQHH-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C InChI=1S/C18H16O6/c1-4-18(2,3)13-11(21)7-10(20)12-14(22)8-5-6-9(19)15(23)16(8)24-17(12)13/h4-7,19-21,23H,1H2,2-3H3 1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one 328.09 10687703 CHEMBL462901 BXGC0019918 n.a C21H24O9 NMZBFHDKUAVGLR-MYBUSQPWSA-N OC[C@H]1O[C@H](Oc2cc(ccc2OC)/C=C/c2cc(O)cc(c2)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H24O9/c1-28-15-5-4-11(2-3-12-6-13(23)9-14(24)7-12)8-16(15)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18+,19+,20-,21+/m1/s1 420.14 BXGC0019919 n.a C30H50O JFSHUTJDVKUMTJ-SDZSFYDGSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24-,27+,28+,29-,30-/m1/s1 426.39 BXGC0019920 n.a C60H98O27 KIADFIWOKQFFAY-UHFVFFEDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)OC)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@ InChI=1S/C60H98O27/c1-24-34(65)38(69)43(74)50(79-24)86-47-40(71)37(68)29(21-62)81-53(47)87-48-42(73)41(72)45(49(76)77-9)84-54(48)82-32-13-14-57(5)30(58(32,6)23-63)12-15-60(8)31(57)11-10-25-26-18-55(2,3)19-33(56(26,4)16-17-59(25,60)7)83-52-46(35(66)27(64)2 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10, 1250.63 21636205 BXGC0019921 n.a C21H22O11 HBHVCPGEAYWNOG-OOHAXVOVSA-N Oc1cc(O)cc(c1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-11(24)6-13(14)31-19(20)8-2-9(22)4-10(23)3-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 450.12 BXGC0019922 n.a C42H64O10 CAJDUHQNQRQATN-MAMUBCSZSA-N CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O)[C@@H](C)/C=C/C=C(/[C@]3([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H](C3)OC)O)\C)C InChI=1S/C42H64O10/c1-11-24(2)39-27(5)17-18-41(52-39)22-32-20-31(51-41)16-15-26(4)38(50-36-21-34(46-9)37(43)30(8)48-36)25(3)13-12-14-29(7)42(45)23-35(47-10)28(6)19-33(42)40(44)49-32/h12-15,17-19,24-25,27,30-39,43,45H,11,16,20-23H2,1-10H3/b13-12+,26-15+,29 728.45 BXGC0019923 n.a C28H28N8O2 AMPTWLHXXYAHSB-BPVNZESNSA-N CN1C(=N)N([C@@]2(C1=O)Cc1c3ccccc3[nH]c1[C@]1([C@H]2c2c[nH]c3c2cccc3)C(=O)N(C(=N)N1C)C)C InChI=1S/C28H28N8O2/c1-33-23(37)27(35(3)25(33)29)13-17-15-9-6-8-12-20(15)32-22(17)28(24(38)34(2)26(30)36(28)4)21(27)18-14-31-19-11-7-5-10-16(18)19/h5-12,14,21,29-32H,13H2,1-4H3/b29-25+,30-26-/t21-,27-,28+/m0/s1 508.23 BXGC0019924 6alpha-(Abieta-6,8,11,13-tetraene-12-yloxy)-7alpha,12-diacetoxyabieta-8,11,13-triene C44H60O5 BBCILNXOYDORQP-HGQKMWNXSA-N CC(=O)O[C@H]1c2cc(C(C)C)c(cc2[C@@]2([C@@H]([C@H]1Oc1cc3c(cc1C(C)C)C=C[C@@H]1[C@]3(C)CCCC1(C)C)C(C)(C)CCC2)C)OC(=O)C InChI=1S/C44H60O5/c1-25(2)30-21-29-15-16-37-41(7,8)17-13-19-43(37,11)33(29)23-36(30)49-39-38(48-28(6)46)32-22-31(26(3)4)35(47-27(5)45)24-34(32)44(12)20-14-18-42(9,10)40(39)44/h15-16,21-26,37-40H,13-14,17-20H2,1-12H3/t37-,38-,39-,40-,43+,44+/m0/s1 [(4aS,9S,10R,10aS)-6-acetyloxy-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate 668.44 11650468 BXGC0019925 n.a C35H70O JDRBSYXWWIUQCB-OIDHKYIRSA-N CCCCCCCCCCCCCC(=CCOCCCCCCCC[C@@H](C[C@@H](CCC(C)C)C)C)C InChI=1S/C35H70O/c1-7-8-9-10-11-12-13-14-15-18-21-24-33(4)28-30-36-29-23-20-17-16-19-22-25-34(5)31-35(6)27-26-32(2)3/h28,32,34-35H,7-27,29-31H2,1-6H3/t34-,35+/m0/s1 506.54 BXGC0019926 Angelol K C20H24O7 BAHUBXAYVOCLNA-PWZGUCPHSA-N C/C=C(\C(=O)O[C@@H]([C@@H](C(O)(C)C)O)c1cc2ccc(=O)oc2cc1OC)/C InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18+/m1/s1 [(1R,2S)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate 376.15 10248936 BXGC0019927 Polygalaxanthone VI C23H26O12 SBPPUWCOLBWYPO-BSTKLLGTSA-N OC[C@H]1O[C@@H](Oc2cc3oc4cc(OC)c(c(c4c(=O)c3cc2OC)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O12/c1-29-11-5-9-10(6-12(11)34-23-20(28)19(27)18(26)15(8-24)35-23)33-13-7-14(30-2)21(31-3)22(32-4)16(13)17(9)25/h5-7,15,18-20,23-24,26-28H,8H2,1-4H3/t15-,18-,19+,20-,23-/m1/s1 1,2,3,7-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 494.14 11972436 BXGC0019928 3-Hydroxy-.beta.-damascone C13H20O2 NOORESDHJXLGAO-AATRIKPKSA-N C/C=C/C(=O)C1=C(C)C(O)CCC1(C)C InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+ (E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one 208.15 5366075 BXGC0019929 [(13R)-Labda-7,14-diene-13-yl]3-O-acetyl-alpha-L-rhamnopyranoside C28H46O6 WWGDINVWMUFHKK-KHBQPQIGSA-N C=C[C@](O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)C)O)(CC[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)24(33-19(4)29)22(30)18(3)32-25)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22-,23+,24+,25-,27-,28+/m0/s1 [(2S,3R,4R,5S,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate 478.33 44576000 CHEMBL532590 BXGC0019930 Baccatin III C31H38O11 OVMSOCFBDVBLFW-SSXYINQQSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@@H]3[C@](C2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20+,21+,23+,24?,26-,29+,30-,31+/m0/s1 586.24 9938327 CHEMBL1590876 BXGC0019931 Pachycarin D C19H14O5 YVBSPMSUQXSTRZ-UHFFFAOYSA-N COc1cccc(c1)c1oc2c(c(=O)c1OC)ccc1c2cco1 InChI=1S/C19H14O5/c1-21-12-5-3-4-11(10-12)17-19(22-2)16(20)14-6-7-15-13(8-9-23-15)18(14)24-17/h3-10H,1-2H3 3-methoxy-2-(3-methoxyphenyl)furo[2,3-h]chromen-4-one 322.08 5320358 BXGC0019932 licarin B C20H20O4 DMMQXURQRMNSBM-SWDBHPRBSA-N C/C=C/c1cc2c(c(c1)OC)OC([C@H]2C)c1ccc2c(c1)OCO2 InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19?/m0/s1 5-[(3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole 324.14 5384942 BXGC0019933 Gallicynoic Acid G C12H20O4 FFERRNKFKPTEJW-MNOVXSKESA-N CCCC[C@H](C#C[C@H](CCCC(=O)O)O)O InChI=1S/C12H20O4/c1-2-3-5-10(13)8-9-11(14)6-4-7-12(15)16/h10-11,13-14H,2-7H2,1H3,(H,15,16)/t10-,11+/m1/s1 (5S,8R)-5,8-dihydroxydodec-6-ynoic acid 228.14 24800367 BXGC0019934 Ethyl, 2-phenyl- C8H9 KRTGJZMJJVEKRX-UHFFFAOYSA-N [CH2]Cc1ccccc1 InChI=1S/C8H9/c1-2-8-6-4-3-5-7-8/h3-7H,1-2H2 ethylbenzene 106.08 146323 BXGC0019935 keracyanin C27H30O15.ClH ADZHXBNWNZIHIX-XYGAWYNKSA-N Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)[O-])O.Cl InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0. (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride 595.17 29231 CHEMBL592218 BXGC0019936 Iridalglycoside 6b C48H80O21 OYGLQWCXIATPGC-XNKKFVSQSA-N OC[C@H]1O[C@@H](OC(/C(=C/CCC2(C)C(CCCO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)/C(=C(/C=O)\C)/CC[C@]2(C)O)/C)C/C=C(/CCC(=O)C(O)(C)C)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H80O21/c1-24(13-15-33(52)46(4,5)62)12-14-29(66-45-42(61)38(57)35(54)31(22-51)68-45)25(2)10-8-17-47(6)28(27(26(3)20-49)16-18-48(47,7)63)11-9-19-64-43-40(59)39(58)36(55)32(69-43)23-65-44-41(60)37(56)34(53)30(21-50)67-44/h10,12,20,28-32,34-45,50- (2E)-2-[(4S)-4-hydroxy-3-[(3E,7E)-12-hydroxy-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro 992.52 11968623 BXGC0019937 Ocimenol C10H16O TYDDWHVJHGIJCW-RMKNXTFCSA-N C=C/C(=C/CC(C(=C)C)O)/C InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3/b9-6+ (5E)-2,6-dimethylocta-1,5,7-trien-3-ol 152.12 5362854 BXGC0019938 Brazilin C16H14O5 UWHUTZOCTZJUKC-JKSUJKDBSA-N Oc1ccc2c(c1)OC[C@]1([C@@H]2c2cc(O)c(cc2C1)O)O InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1 (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol 286.08 73384 CHEMBL598951 BXGC0019939 2-allylphenol C9H10O QIRNGVVZBINFMX-UHFFFAOYSA-N C=CCc1ccccc1O InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2 2-prop-2-enylphenol 134.07 15624 DB02534 2LP CHEMBL1229950 BXGC0019940 Kazinol J C26H34O4 BUWRWZUUCOLPSX-UHFFFAOYSA-N COc1cc(O)ccc1CCCc1cc(O)c(c(c1CC=C(C)C)CC=C(C)C)O InChI=1S/C26H34O4/c1-17(2)9-13-22-20(15-24(28)26(29)23(22)14-10-18(3)4)8-6-7-19-11-12-21(27)16-25(19)30-5/h9-12,15-16,27-29H,6-8,13-14H2,1-5H3 5-[3-(4-hydroxy-2-methoxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol 410.25 21637732 CHEMBL464845 BXGC0019941 actinodaphine C18H17NO4 VYJUHRAQPIBWNV-LBPRGKRZSA-N COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2cc3CCN1 InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1 311.12 160502 CHEMBL518088 BXGC0019942 3-Methyl-3-butenyl beta-D-glucopyranoside C11H20O6 XJEVPMIXWZHRML-KAMPLNKDSA-N OC[C@H]1O[C@@H](OCCC(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H20O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h7-15H,1,3-5H2,2H3/t7-,8-,9+,10-,11-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbut-3-enoxy)oxane-3,4,5-triol 248.13 14239302 CHEMBL388607 BXGC0019943 n.a C20H34O2 PRWSVPQHBZCZSH-VBYALHQYSA-N OC[C@H]([C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCCC3(C)C)C1)O InChI=1S/C20H34O2/c1-18(2)9-5-10-20(4)15-8-11-19(3,17(22)13-21)12-14(15)6-7-16(18)20/h6,15-17,21-22H,5,7-13H2,1-4H3/t15-,16-,17+,19-,20+/m0/s1 306.26 BXGC0019944 14-Benzoylaconine 8-linolenate C50H73NO11 GVEJRCQMQPVFDI-GRQPYNRXSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@]12[C@@H](O)[C@H](OC)[C@@]3([C@@H]([C@H]1[C@@H](C3)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](CN4CC)(COC)[C@@H](C[C@@H]3OC)O)OC(=O)c1ccccc1)O InChI=1S/C50H73NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(53)62-50-38-34(30-48(56,45(60-6)43(50)54)44(38)61-46(55)33-26-23-22-24-27-33)49-36(58-4)29-35(52)47(32-57-3)31-51(8-2)42(49)39(50)40(59-5)41(47)49/h9-10,12-13,15-16,22-24,26-27,34-36, 863.52 101670822 BXGC0019945 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic Acid C21H36O7 JZCRGJSEBZCNAR-AJXUQBSVSA-N CC[C@H](C[C@H]1CC[C@H](O1)[C@@H](C(=O)O[C@H](C[C@@H]1CC[C@@H](O1)[C@H](C(=O)O)C)C)C)O InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)/t12-,13+,14-,15+,16-,17+,18+,19-/m0/s1 (2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoyl]oxypropyl]oxolan-2-yl]propanoic acid 400.25 11502215 BXGC0019946 Normenisarine C35H32N2O6 RRLSZRJXBFELBU-UHFFFAOYSA-N COc1c2C3=NCCc2cc2c1Oc1c4C(NCCc4cc(c1O2)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1 InChI=1S/C35H32N2O6/c1-38-26-9-6-20-15-25-30-22(11-13-37-25)18-29-33(34(30)40-3)43-35-31-21(17-28(39-2)32(35)42-29)10-12-36-24(31)14-19-4-7-23(8-5-19)41-27(26)16-20/h4-9,16-18,24,36H,10-15H2,1-3H3 576.23 5320216 BXGC0019947 6-Oxo-5,9-epidioxy-5alpha-ergosta-7,22-diene-3beta-ol C28H42O4 VXKGRYVCJKAYFC-IHEPTZRRSA-N O[C@H]1CC[C@]2([C@@]3(C1)OO[C@]12CC[C@]2([C@H](C1=CC3=O)CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C28H42O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,29H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1 442.31 10670883 BXGC0019948 n.a C22H35NO HTVILJWNNLIWMP-HOFZUOGSSA-N CN[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C22H35NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h13-14,17-20,23H,5-12H2,1-4H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1 329.27 BXGC0019949 n.a C59H96O27 NNGGKPPIYXIFNV-QGAQFHMBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@ InChI=1S/C59H96O27/c1-23-33(64)37(68)42(73)49(78-23)85-46-39(70)36(67)28(20-61)80-52(46)86-47-41(72)40(71)44(48(75)76)83-53(47)81-31-12-13-56(5)29(57(31,6)22-62)11-14-59(8)30(56)10-9-24-25-17-54(2,3)18-32(55(25,4)15-16-58(24,59)7)82-51-45(34(65)26(63)21-7 1236.61 BXGC0019950 Methyl rosmarinate C19H18O8 XHALVRQBZGZHFE-PFWMLDTASA-N COC(=O)[C@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m0/s1 methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate 374.1 10970786 BXGC0019951 (S)-(-)-Methylsuccinic acid C5H8O4 WXUAQHNMJWJLTG-VKHMYHEASA-N OC(=O)C[C@@H](C(=O)O)C InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1 (2S)-2-methylbutanedioic acid 132.04 6950476 SUH BXGC0019952 3,4,5-Trimethoxyphenyl 2-O,6-O-bis(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside C29H30O17 HGBGRHUFMIOHAP-QAJMKMLOSA-N COc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)O)O)cc(c1OC)OC InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3/t20-,23-,24+,26-,29-/m1/s1 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 650.15 102469980 BXGC0019953 Australinol A C29H50O DSNLWAKLGZAYFK-VEHNERKYSA-N OCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CCC1=C3CC(C)(C)CC[C@@]3(CC[C@@]21C)C)C)C(C)C InChI=1S/C29H50O/c1-20(2)21-11-12-29(8)24(27(21,6)17-18-30)10-9-22-23-19-25(3,4)13-14-26(23,5)15-16-28(22,29)7/h20-21,24,30H,9-19H2,1-8H3/t21-,24+,26+,27-,28+,29+/m0/s1 2-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]ethanol 414.39 101630935 BXGC0019954 n.a C27H32O4 BYWWTSFMTOYXHJ-OTNCWRBYSA-N COc1cc(O)c(c(c1)OC)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C InChI=1S/C27H32O4/c1-17(2)11-13-21-18(3)12-14-22(19-9-7-6-8-10-19)25(21)27(29)26-23(28)15-20(30-4)16-24(26)31-5/h6-12,15-16,21-22,25,28H,13-14H2,1-5H3/t21-,22+,25-/m1/s1 (2-hydroxy-4,6-dimethoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 420.23 44444916 CHEMBL255037 BXGC0019955 galbanic acid C24H30O5 CVWWNYPTZYQCSE-YFBXQHAESA-N OC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1 398.21 7082474 CHEMBL1078509 BXGC0019956 n.a C22H26N2O4 MUVGVMUWMAGNSY-NRAMRBJXSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1C=C)CC[C@]12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22+/m1/s1 methyl (E)-2-[(3S,6'S,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 382.19 71605850 CHEMBL4205412 BXGC0019957 swerilactone C C20H20O8 DZCDYYFHKCFANT-VQTJZKNGSA-N O=CC1=C2CCOC(=O)[C@]32[C@@H](O[C@H]1C)CC=C1[C@@H]3O[C@H](O)C2=C1CCOC2=O InChI=1S/C20H20O8/c1-9-12(8-21)13-5-7-26-19(24)20(13)14(27-9)3-2-11-10-4-6-25-17(22)15(10)18(23)28-16(11)20/h2,8-9,14,16,18,23H,3-7H2,1H3/t9-,14-,16-,18-,20+/m0/s1 388.12 44520143 BXGC0019958 octadecadienoic acid C18H32O2 ADHNUPOJJCKWRT-UHFFFAOYSA-N CCCCCCCCCCCCCC=CC=CC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20) octadeca-2,4-dienoic acid 280.24 154212 BXGC0019959 n.a C23H24O12 NULDUMWEBSEHPR-QZGPLKIZSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17+,19+,20-,23+/m1/s1 492.13 BXGC0019960 Methyl protodiosgenin tetraglycoside C58H96O26 QOMDDBWJPPDIMF-ZIMFZOFTSA-N OC[C@H]1O[C@@H](OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H InChI=1S/C58H96O26/c1-22(21-74-51-43(68)41(66)38(63)33(19-59)79-51)11-16-58(73-8)23(2)35-32(84-58)18-31-29-10-9-27-17-28(12-14-56(27,6)30(29)13-15-57(31,35)7)78-55-50(83-53-45(70)40(65)37(62)25(4)76-53)47(72)49(34(20-60)80-55)82-54-46(71)42(67)48(26(5)77- 1208.62 11968769 BXGC0019961 D-glucose, O-D-glucopyranosyl C18H32O16 FYGDTMLNYKFZSV-ZWSAEMDYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17+,18+/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 5287993 BXGC0019962 Isoglycyrol C21H18O6 CFWLRXJPRRCJTI-UHFFFAOYSA-N COc1c2CCC(Oc2cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O)(C)C InChI=1S/C21H18O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3 366.11 124050 CHEMBL495063 BXGC0019963 methyl 3,4-dihydroxy-2-methylidenebutanoate C6H10O4 OAVZGKBBHXFFGL-UHFFFAOYSA-N COC(=O)C(=C)C(CO)O InChI=1S/C6H10O4/c1-4(5(8)3-7)6(9)10-2/h5,7-8H,1,3H2,2H3 methyl 3,4-dihydroxy-2-methylidenebutanoate 146.06 5319589 BXGC0019964 n.a C29H50O MBYZAAPXFQUZRM-AWFZETLFSA-N OCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@H](C)C(=C)CC2)C)C)C(C)C InChI=1S/C29H50O/c1-19(2)22-12-14-29(8)24(27(22,6)17-18-30)10-9-23-25-21(4)20(3)11-13-26(25,5)15-16-28(23,29)7/h19,21-25,30H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1 414.39 BXGC0019965 n.a C40H42O12 XTDALQSFSCVEQQ-KTMPLQFOSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3C[C@@]2([C@@]([C@H]1OC(=O)C)(C)O)OC3(C)C InChI=1S/C40H42O12/c1-23(41)47-30-32(51-36(45)27-20-14-9-15-21-27)38(5)31(50-35(44)26-18-12-8-13-19-26)29(49-34(43)25-16-10-7-11-17-25)28-22-40(38,52-37(28,3)4)39(6,46)33(30)48-24(2)42/h7-21,28-33,46H,22H2,1-6H3/t28-,29-,30-,31-,32-,33-,38+,39-,40+/m0/s1 714.27 BXGC0019966 Germanicol cis-coumaroyl ester C39H56O3 KDQKVXOSQODEFX-LRTXVNGKSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C)/C=C\c1ccc(cc1)O InChI=1S/C39H56O3/c1-34(2)21-22-36(5)23-24-38(7)28(29(36)25-34)14-15-31-37(6)19-18-32(35(3,4)30(37)17-20-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-13,16,25,28,30-32,40H,14-15,17-24H2,1-8H3/b16-11-/t28-,30+,31-,32+,36-,37+,38-,39-/m1/s1 [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 572.42 11671419 BXGC0019967 1-tert-Butyl-7-methoxynaphthalene C15H18O KGIHXPXSMAHFPD-UHFFFAOYSA-N COc1ccc2c(c1)c(ccc2)C(C)(C)C InChI=1S/C15H18O/c1-15(2,3)14-7-5-6-11-8-9-12(16-4)10-13(11)14/h5-10H,1-4H3 1-tert-butyl-7-methoxynaphthalene 214.14 608110 BXGC0019968 complanatuside C28H32O16 KKPKUPKKMALLKG-QDYVESOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 624.17 5492406 CHEMBL556883 BXGC0019969 n.a C25H30O6 YBGLCEKFZBMXSA-BRVCPTFNSA-N C=C([C@H](O)C)CC/C=C(/C(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C)\C InChI=1S/C25H30O6/c1-15(17(3)26)9-8-10-16(2)24(30)31-14-25(4,5)13-20-21(27)18-11-6-7-12-19(18)22(28)23(20)29/h6-7,10-12,17,26,29H,1,8-9,13-14H2,2-5H3/b16-10+/t17-/m1/s1 426.2 BXGC0019970 Artapshin C15H22O4 CCOGMNXJHQYPKW-YGZRBXPVSA-N C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](C2)O)C)C)O InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-13,16-17H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12+,13-,15-/m0/s1 (3S,3aR,4S,5aR,6R,9aS,9bR)-4,6-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one 266.15 14335237 BXGC0019971 Atractylodinol C13H12O2 GIDLUUBFEBRYSA-RMKNXTFCSA-N OCCCC#CC#C/C=C/c1ccco1 InChI=1S/C13H12O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h6,8-10,12,14H,5,7,11H2/b9-6+ (E)-9-(furan-2-yl)non-8-en-4,6-diyn-1-ol 200.08 5321055 BXGC0019972 2-BUTYLFURAN C8H12O NWZIYQNUCXUJJJ-UHFFFAOYSA-N CCCCc1ccco1 InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3 2-butylfuran 124.09 20534 BXGC0019973 crinamidine C17H19NO5 HHEOZJCKMANJQV-UHFFFAOYSA-N COc1c2CN3CCC4(c2cc2c1OCO2)C3CC(C1C4O1)O InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3 317.13 625708 BXGC0019974 Tannunolide D C15H20O3 LKLXPSFQDGBFPS-HZQNPPOTSA-N O=C1O[C@H]2[C@H]([C@@H]1C)CCC(=C1[C@@H]2[C@](C)(O)C=C1)C InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h6-7,9,11-13,17H,4-5H2,1-3H3/t9-,11-,12-,13-,15+/m0/s1 (3S,3aS,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one 248.14 12308596 BXGC0019975 periplocoside J C61H100O23 UCVQFAPCJAFZOC-UHFFFAOYSA-N COC1CC2(COC3C(OO2)C(C)OC(C3)OC(C2(O)CCC3C2(C)CCC2C3CC=C3C2(C)CCC(C3)O)C)OC(C1OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C InChI=1S/C61H100O23/c1-28-49(65)56(70-12)50(66)57(76-28)81-53-31(4)74-48(24-42(53)68-10)79-52-30(3)72-45(22-40(52)63)78-51-29(2)73-46(23-41(51)64)80-54-33(6)82-60(26-44(54)69-11)27-71-43-25-47(75-32(5)55(43)83-84-60)77-34(7)61(67)20-17-39-37-14-13-35-21-3 2-[6-[6-[6-[7-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan 1200.67 148050 BXGC0019976 1-Epijosephinine C18H21NO5 SYGLXKHSDQIUFZ-NBMRYCAZSA-N CC(=O)O[C@H]1CC[C@@H]2[C@]3([C@H]1O)CCN2Cc1c3cc2OCOc2c1 InChI=1S/C18H21NO5/c1-10(20)24-13-2-3-16-18(17(13)21)4-5-19(16)8-11-6-14-15(7-12(11)18)23-9-22-14/h6-7,13,16-17,21H,2-5,8-9H2,1H3/t13-,16+,17-,18-/m0/s1 331.14 70697961 BXGC0019977 (S)-3-Methyl-3-hydroxyglutaric acid 1-[(25R)-3beta-[2-O-(alpha-L-rhamnopyranosyl)-4-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]spirost-5-en-27-yl] ester C51H80O22 UZZHFFXHJXQVRT-VUPWRVECSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)COC(=O)C[C@](CC(=O)O)(O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C51H80O22/c1-22-35-30(73-51(22)13-8-24(21-66-51)20-65-34(56)17-48(3,64)16-33(54)55)15-29-27-7-6-25-14-26(9-11-49(25,4)28(27)10-12-50(29,35)5)68-47-44(72-45-40(61)38(59)36(57)23(2)67-45)42(63)43(32(19-53)70-47)71-46-41(62)39(60)37(58)31(18-52)69-4 1044.51 101674000 BXGC0019978 n.a C22H28O10 OLMFRLBQWIPVRA-WQWUPVHOSA-N CC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H](O)C(=O)O[C@H]3[C@@]42[C@H]([C@@]1(O)OC4)[C@]1(C)[C@@H](C3)C(=CC(=O)[C@H]1O)C InChI=1S/C22H28O10/c1-8-5-12(24)14(25)19(4)11(8)6-13-20-7-30-22(29,18(19)20)16(31-10(3)23)9(2)21(20,28)15(26)17(27)32-13/h5,9,11,13-16,18,25-26,28-29H,6-7H2,1-4H3/t9-,11-,13+,14+,15-,16+,18+,19+,20+,21-,22-/m0/s1 452.17 BXGC0019979 n.a C21H29NO3 RZUFSJCGGIKYGP-UTUZZDLOSA-N CC[C@H](CN=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)O)C InChI=1S/C21H29NO3/c1-3-17(2)15-22-21(23)11-9-7-5-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h8-14,17H,3-7,15-16H2,1-2H3,(H,22,23)/b10-8+,11-9+/t17-/m1/s1 (2E,8E)-9-(1,3-benzodioxol-5-yl)-N-[(2R)-2-methylbutyl]nona-2,8-dienamide 343.21 44521561 BXGC0019980 Catiguanin A C25H22O10 XECJBJHITROSPL-UCKKVMSCSA-N COC(=O)C[C@H]1c2c(cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)Oc2c1cc(O)c(c2)O InChI=1S/C25H22O10/c1-33-22(32)7-12-11-5-17(29)18(30)9-20(11)34-21-8-15(27)13-6-19(31)24(35-25(13)23(12)21)10-2-3-14(26)16(28)4-10/h2-5,8-9,12,19,24,26-31H,6-7H2,1H3/t12-,19-,24-/m1/s1 methyl 2-[(2R,3R,12R)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano[2,3-a]xanthen-12-yl]acetate 482.12 24762915 CHEMBL412194 BXGC0019981 Stigmastan-3,5-diene C29H48 ICCTZARHLGPHMT-UHFFFAOYSA-N CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC=C2)C InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene 396.38 525918 BXGC0019982 n.a C22H38O3 GLCPAKRBJQFMMZ-SCFBQEJPSA-N COC(=O)C[C@@H](CC[C@H]1[C@](C)(OC)C=C[C@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C22H38O3/c1-16(15-19(23)24-6)9-10-18-21(4)13-8-12-20(2,3)17(21)11-14-22(18,5)25-7/h11,14,16-18H,8-10,12-13,15H2,1-7H3/t16-,17-,18-,21+,22-/m1/s1 350.28 BXGC0019983 (2S,3S)-2-(3,4,5-Trimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one C22H22O9 WODFFJOYEJBCNO-WMZOPIPTSA-N OC[C@@H]1Oc2c(OC)cc3c(c2O[C@H]1c1cc(OC)c(c(c1)OC)OC)oc(=O)cc3 InChI=1S/C22H22O9/c1-25-13-8-12(9-14(26-2)20(13)28-4)18-16(10-23)29-21-15(27-3)7-11-5-6-17(24)30-19(11)22(21)31-18/h5-9,16,18,23H,10H2,1-4H3/t16-,18-/m0/s1 (2S,3S)-3-(hydroxymethyl)-5-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 430.13 24800019 CHEMBL403946 BXGC0019984 6-Acetyl-4,4,7-trimethylbicyclo[4.1.0]heptan-2-one C12H18O2 IVKYPUBGDAPPGD-UHFFFAOYSA-N O=C1CC(C)(C)CC2(C1C2C)C(=O)C InChI=1S/C12H18O2/c1-7-10-9(14)5-11(3,4)6-12(7,10)8(2)13/h7,10H,5-6H2,1-4H3 6-acetyl-4,4,7-trimethylbicyclo[4.1.0]heptan-2-one 194.13 538983 BXGC0019985 n.a C18H14O4 SVCXTVVQYVKZTG-SNVBAGLBSA-N OC[C@@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1cccc2C InChI=1S/C18H14O4/c1-9-3-2-4-12-11(9)5-6-13-15(12)17(21)16(20)14-10(7-19)8-22-18(13)14/h2-6,10,19H,7-8H2,1H3/t10-/m1/s1 294.09 BXGC0019986 n.a C12H18N4OS CUHJDHQZPBVYHJ-UHFFFAOYSA-N OCCc1sc[n+](c1C)Cc1cnc([n-]c1=N)C InChI=1S/C12H18N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2,13H3 264.1 BXGC0019987 n.a C28H44O5 CITMISFQWNZYKB-WXNGDZKVSA-N O=C[C@H]1[C@H](C(=O)C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CCCC2(C)C InChI=1S/C28H44O5/c1-16(30)24-18(15-29)28(7)22(13-19(24)33-17(2)31)27(6)12-9-20-25(3,4)10-8-11-26(20,5)21(27)14-23(28)32/h15,18-24,32H,8-14H2,1-7H3/t18-,19+,20+,21+,22-,23-,24-,26-,27+,28+/m0/s1 460.32 BXGC0019988 n.a C30H46O4 VBAWGFYDBLNJMJ-FLWHNBGXSA-N O[C@@H]1CC(=O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O)(C)C InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,23+,27+,28+,29-,30-/m0/s1 470.34 BXGC0019989 n.a C20H24N2O2 NPPCHINYJBDWMZ-NBQKNHDFSA-N O=C1[C@@H]2CC[C@@]3([C@H]1[C@H](NC2(C)C)C[C@@]1(C3=Nc2c1cccc2)O)C InChI=1S/C20H24N2O2/c1-18(2)12-8-9-19(3)15(16(12)23)14(22-18)10-20(24)11-6-4-5-7-13(11)21-17(19)20/h4-7,12,14-15,22,24H,8-10H2,1-3H3/t12-,14+,15-,19+,20+/m0/s1 324.18 BXGC0019990 Cearoin C15H14O3 CYEIWRDPWBMTKB-UHFFFAOYSA-N COc1cc(O)c(cc1O)C(=C)c1ccccc1 InChI=1S/C15H14O3/c1-10(11-6-4-3-5-7-11)12-8-14(17)15(18-2)9-13(12)16/h3-9,16-17H,1H2,2H3 2-methoxy-5-(1-phenylethenyl)benzene-1,4-diol 242.09 5315759 BXGC0019991 n.a C20H20O8 NRFPVHCAFULBFH-JBFFDAOLSA-N O=C1O[C@H](C[C@]2(C1=C[C@@H](O)[C@@]1([C@H]2[C@H]2OC(=O)[C@]1(O)[C@H]1[C@@H]2O1)C)C)c1cocc1 InChI=1S/C20H20O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-5,7,10-15,21,24H,6H2,1-2H3/t10-,11-,12+,13-,14+,15-,18+,19-,20-/m1/s1 388.12 BXGC0019992 feruloylphenethylamine C18H19NO3 QSHSRHRDAVWDHM-CSKARUKUSA-N COc1cc(/C=C/C(=NCCc2ccccc2)O)ccc1O InChI=1S/C18H19NO3/c1-22-17-13-15(7-9-16(17)20)8-10-18(21)19-12-11-14-5-3-2-4-6-14/h2-10,13,20H,11-12H2,1H3,(H,19,21)/b10-8+ (E)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-phenylethyl)prop-2-enamide 297.14 11162295 CHEMBL206700 BXGC0019993 n.a C21H26O6 XAJVMDOKRLWTEW-CNIKHVQCSA-N O=C1O[C@H](C[C@]2([C@H]1CC[C@]1([C@@H]2C[C@@H]2[C@@H]([C@@]1(O)C(=C)O2)O)C)C)c1cocc1 InChI=1S/C21H26O6/c1-11-21(24)17(22)14(26-11)8-16-19(2)9-15(12-5-7-25-10-12)27-18(23)13(19)4-6-20(16,21)3/h5,7,10,13-17,22,24H,1,4,6,8-9H2,2-3H3/t13-,14+,15+,16+,17-,19-,20-,21-/m0/s1 374.17 BXGC0019994 n.a C73H118O38 ZZIUZRZKFUITDR-VKVBHXLRSA-N OC[C@@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@H]2[C@]4(C)CC[C@H](C2(C)C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@@H]([C@@H]1O)O)O[C@H InChI=1S/C73H118O38/c1-26-54(106-62-53(94)55(33(79)24-99-62)107-59-48(89)40(81)29(75)20-96-59)52(93)58(109-61-50(91)42(83)31(77)22-98-61)65(102-26)110-57-47(88)44(85)34(19-74)103-66(57)111-67(95)73-16-15-68(2,3)17-28(73)27-9-10-37-70(6)13-12-39(69(4,5)36( 1602.73 BXGC0019995 n.a C17H23NO4 WTQYWNWRJNXDEG-SUJAAXHWSA-N OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2C[C@@H]([C@H](C1)N2C)O InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14-,15+,16+/m1/s1 [(1S,3R,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate 305.16 929216 BXGC0019996 Rutin trihydrate C27H30O16.3H2O NLLBWFFSGHKUSY-JPRRWYCFSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O.O.O InChI=1S/C27H30O16.3H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;;;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;3*1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;;;/m0 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;trihydrate 610.15 16218542 BXGC0019997 n.a C48H82O18 HYPFYJBWSTXDAS-WUXMRSOGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O18/c1-22(2)10-9-15-47(7,66-42-39(60)36(57)33(54)26(20-50)62-42)29-13-17-46(6)23-11-12-28-44(3,4)31(14-16-45(28,5)24(23)18-30(52)48(29,46)8)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H 946.55 BXGC0019998 Gluconapin C11H19NO9S2 PLYQBXHVYUJNQB-BZVDQRPCSA-M C=CCC/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1 [(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino] sulfate 372.04 9548619 BXGC0019999 Hexyl isobutyrate C10H20O2 CYHBDKTZDLSRMY-UHFFFAOYSA-N CCCCCCOC(=O)C(C)C InChI=1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3 hexyl 2-methylpropanoate 172.15 16872 CHEMBL3187477 BXGC0020000 (+)-Miliusane Xvi C20H24O6 LMLJUECRBQYQEU-BIPLCGTOSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/CCC(=O)C(=C)C InChI=1S/C20H24O6/c1-12(2)16(22)7-5-13(3)9-18-20(11-19(24)26-18)10-15(25-14(4)21)6-8-17(20)23/h6,8-9,15,18H,1,5,7,10-11H2,2-4H3/b13-9+/t15-,18-,20+/m1/s1 [(1R,5R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate 360.16 11653392 CHEMBL381737 BXGC0020001 Quercetin 3-O-Neohesperidoside C27H30O16 FYBMGZSDYDNBFX-KLUVJTJFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m0/s1 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 610.15 5748416 CHEMBL499824 BXGC0020002 FT-0686561 C36H62O8 FVIZARNDLVOMSU-YQSWAURRSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27+,28+,29-,30+,31-,33-,34+,35+,36-/m0/s 622.44 131707755 BXGC0020003 tricosanoate C23H46O2 XEZVDURJDFGERA-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/p-1 tricosanoate 353.34 17976333 BXGC0020004 Guaia-3,9-diene C15H24 CVIGNZLXCQGQNR-UHFFFAOYSA-N CC(C1CCC(=C2C(=C(C)CC2)C1)C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10,13H,5-9H2,1-4H3 3,8-dimethyl-5-propan-2-yl-1,2,4,5,6,7-hexahydroazulene 204.19 585005 BXGC0020005 n.a C21H32O5 KGNBAPXGJMTHCJ-LPKWFMKBSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@@H]1CC[C@]1([C@@H]2CC(=O)C(=C1)C(O)(C)C)O)C InChI=1S/C21H32O5/c1-18(2,24)13-12-21(25)10-7-15-19(3,16(21)11-14(13)22)8-6-9-20(15,4)17(23)26-5/h12,15-16,24-25H,6-11H2,1-5H3/t15-,16+,19-,20-,21-/m0/s1 364.22 BXGC0020006 Paeonenoide B C28H40O3 PFOJFEVLTKXQKE-LEUZZWHASA-N C=C1CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1=C)O)C(=O)O InChI=1S/C28H40O3/c1-17-8-13-28(24(30)31)15-14-26(4)20(21(28)16-17)6-7-23-25(3)11-10-22(29)18(2)19(25)9-12-27(23,26)5/h6,19,21-23,29H,1-2,7-16H2,3-5H3,(H,30,31)/t19-,21-,22-,23+,25-,26+,27+,28-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a,6b,12a-trimethyl-2,9-dimethylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 424.3 12134774 BXGC0020007 n.a C10H20O4 QEFNQQRVZDFDIJ-UTINFBMNSA-N OC[C@]([C@@H]1CC[C@@]([C@H](C1)O)(C)O)(O)C InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8+,9-,10-/m1/s1 (1R,2S,4R)-4-[(2S)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 204.14 BXGC0020008 n.a C13H22O4 VZLKZWXMIKGVSA-FOGDFJRCSA-N CCC[C@H](C(=O)CCC[C@@H]1OC(=O)C[C@H]1C)O InChI=1S/C13H22O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h9-10,12,14H,3-8H2,1-2H3/t9-,10-,12+/m1/s1 242.15 BXGC0020009 carabrolactone B C15H22O4 BKVXPJGDTWUKIM-FJBRTZCWSA-N C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)[C@@H](O)CC[C@H]1[C@@H](C2)C InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,13+,15+/m1/s1 (3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one 266.15 53323205 CHEMBL1644105 BXGC0020010 Ceramicine I C28H34O6 PCOIBLURWHFKMR-XWQWWSFPSA-N CC(=O)O[C@H]1C[C@H]2[C@@](C3=CC[C@H]([C@]13C)c1cocc1)(C)[C@H](O)[C@H]1[C@@H]3[C@]2(C)C(=O)C=C[C@@]3(C)CO1 InChI=1S/C28H34O6/c1-15(29)34-21-12-19-27(4,18-7-6-17(26(18,21)3)16-9-11-32-13-16)24(31)22-23-25(2,14-33-22)10-8-20(30)28(19,23)5/h7-11,13,17,19,21-24,31H,6,12,14H2,1-5H3/t17-,19-,21-,22+,23-,24+,25-,26-,27-,28-/m0/s1 466.24 51041218 CHEMBL2335027 BXGC0020011 n.a C40H64O16 OVNISBFHKJPJTA-HOILRWFISA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CC[C@@]3([C@@H]4C[C@@H]([C@H]3C(=O)C)OC)C)C2)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17-,18-,20+,21-, 800.42 BXGC0020012 [(1R,2R)-2,3-Dihydroxy-1-(7-Methoxy-2-Oxochromen-6-Yl)-3-Methylbutyl] (E)-2-Methylbut-2-Enoate C20H24O7 BAHUBXAYVOCLNA-OEQDPHDDSA-N C/C=C(/C(=O)O[C@@H]([C@H](C(O)(C)C)O)c1cc2ccc(=O)oc2cc1OC)\C InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6+/t17-,18-/m1/s1 [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (E)-2-methylbut-2-enoate 376.15 44144314 CHEMBL1555302 BXGC0020013 rubianol-e C34H54O7 OLOLVKCRAVUVOL-GGGLRNFQSA-N CC(=O)OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)C[C@H]([C@@H](C2(C)C)O)OC(=O)C)C InChI=1S/C34H54O7/c1-18(2)22-14-24(38)28-33(9)11-10-21-27(32(33,8)12-13-34(22,28)17-40-19(3)35)23(37)15-26-30(5,6)29(39)25(41-20(4)36)16-31(21,26)7/h10,18,22-29,37-39H,11-17H2,1-9H3/t22-,23-,24+,25+,26-,27-,28+,29-,31+,32-,33+,34+/m0/s1 [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate 574.39 21629627 CHEMBL506046 BXGC0020014 n.a C18H21ClO4 SXTULWIZWVPSMR-GOSISDBHSA-N CC(=CCC[C@]1(C)C=Cc2c(O1)c(Cl)c(c(c2O)C(=O)O)C)C InChI=1S/C18H21ClO4/c1-10(2)6-5-8-18(4)9-7-12-15(20)13(17(21)22)11(3)14(19)16(12)23-18/h6-7,9,20H,5,8H2,1-4H3,(H,21,22)/t18-/m1/s1 336.11 BXGC0020015 Cucurbitacin B C32H46O8 IXQKXEUSCPEQRD-KQONOONZSA-N CC(=O)OC(/C=C/C(=O)[C@@](C1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1(C2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 [(E,6R)-6-[(2S,9R,10R,13R,14S,16R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate 558.32 25245488 BXGC0020016 spirosolan-3-ol C27H45NO2 XYNPYHXGMWJBLV-MFRNJXNGSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 415.35 255997 CHEMBL1976775 BXGC0020017 n.a C45H67NO13 PZUWLJPPTRCBLM-CIAUNHQRSA-N CO[C@@H]1/C=C/C=C(\C)/C[C@@H](C)[C@@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@]1(OC)C[C@@H](OC(=O)/C=C/C(=NC2=C(O)CCC2=O)O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)\OC)\C)C InChI=1S/C45H67NO13/c1-24(2)42-29(7)36(57-38(50)19-18-37(49)46-39-32(47)16-17-33(39)48)23-45(56-12,59-42)31(9)41(52)30(8)43-34(54-10)15-13-14-25(3)20-27(5)40(51)28(6)21-26(4)22-35(55-11)44(53)58-43/h13-15,18-19,21-22,24,27-31,34,36,40-43,47,51-52H,16-17,2 829.46 BXGC0020018 Simiglaside E C45H48O21 YFAXMABMBMMXFJ-RUHABSBMSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O[C@@]2(COC(=O)/C=C/c2ccc(cc2)O)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C45H48O21/c1-24(46)59-21-34-39(54)41(56)42(62-25(2)47)44(63-34)66-45(23-61-37(52)16-9-26-5-12-29(48)13-6-26)43(64-38(53)18-11-28-8-15-31(50)33(20-28)58-4)40(55)35(65-45)22-60-36(51)17-10-27-7-14-30(49)32(19-27)57-3/h5-20,34-35,39-44,48-50,54-56H, [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphe 924.27 11764506 BXGC0020019 6''-O-Acetyldaidzin C23H22O10 ZMOZJTDOTOZVRT-DODNOZFWSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate 458.12 156155 BXGC0020020 n.a C27H36O11 RBPCODNTTHTSFN-QMBZDBIBSA-N OC[C@@H]1O[C@H](O[C@@H]2C[C@H]3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=CCC3)C(=O)OC)C)c2cocc2)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H36O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16-,17-,18-,19+,20-,21+,22+,25+,26+,27-/m0/s1 536.23 BXGC0020021 Chromone, 5-hydroxy-6,7,8-trimethoxy-2,3-dimethyl- C14H16O6 YPLSIMODAPCAJW-UHFFFAOYSA-N COc1c(OC)c(O)c2c(c1OC)oc(c(c2=O)C)C InChI=1S/C14H16O6/c1-6-7(2)20-11-8(9(6)15)10(16)12(17-3)14(19-5)13(11)18-4/h16H,1-5H3 5-hydroxy-6,7,8-trimethoxy-2,3-dimethylchromen-4-one 280.09 5377709 BXGC0020022 Punicalin C34H22O22 IQHIEHIKNWLKFB-FVAJSQOJSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34+/m1/s1 782.06 11018190 BXGC0020023 n.a C25H44O2 BWJGPBYNCWFMBW-VBKSFVIKSA-N CCCCCCCC/C=C\CCCCCCCCC[C@@H]1CC(=O)C=C(O1)C InChI=1S/C25H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22-24(26)21-23(2)27-25/h10-11,21,25H,3-9,12-20,22H2,1-2H3/b11-10-/t25-/m1/s1 376.33 BXGC0020024 Lawsone C10H6O3 CSFWPUWCSPOLJW-UHFFFAOYSA-N O=C1C=C(O)C(=O)c2c1cccc2 InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H 174.03 NQ 50049066 CHEMBL240963 BXGC0020025 n.a C48H76O19 PCWZQPVZMVJIBS-GDGRMWOISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@H]3O)C(=O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]3(C)CC[C@]35[C@@H]4[C@@H]([C@H](C3)OC5=O)C(O)(C)C)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-19-28(50)35(65-39-31(53)30(52)29(51)22(18-49)62-39)33(55)40(61-19)66-36-32(54)37(38(57)58)67-41(34(36)56)64-25-12-13-45(6)23(43(25,2)3)11-14-47(8)24(45)10-9-20-26-27(44(4,5)60)21-17-48(26,42(59)63-21)16-15-46(20,47)7/h19-37,39-41,49- 956.5 BXGC0020026 n.a C28H35NO13 RMIHJDLBWBOJQK-MALFRZCUSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](cc(c1)C(=O)O)[C@H](C(=O)[O-])C(C)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H35NO13/c1-5-16-17(7-6-14-8-15(24(34)35)10-29(9-14)20(13(2)3)25(36)37)18(26(38)39-4)12-40-27(16)42-28-23(33)22(32)21(31)19(11-30)41-28/h5-10,12-13,16-17,19-23,27-28,30-33H,1,11H2,2-4H3,(H-,34,35,36,37)/b7-6+/t16-,17+,19-,20+,21-,22+,23-,27+,28 (2S)-2-[3-carboxy-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-3-methylbutanoate 593.21 76328128 CHEMBL3092669 BXGC0020027 n.a C17H26O5 WRBUZDRDVYGZFV-KEKQHROYSA-N CO[C@H]1C[C@H](O)C2=C(C1=O)C[C@@H]1[C@@](O2)(C)CC[C@H]1C(O)(C)C InChI=1S/C17H26O5/c1-16(2,20)10-5-6-17(3)11(10)7-9-14(19)13(21-4)8-12(18)15(9)22-17/h10-13,18,20H,5-8H2,1-4H3/t10-,11+,12+,13+,17-/m1/s1 310.18 BXGC0020028 (S)-2-Methyl-1-butanol propionate C8H16O2 MVJLYXCJBPXRCY-ZETCQYMHSA-N CC[C@@H](COC(=O)CC)C InChI=1S/C8H16O2/c1-4-7(3)6-10-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 [(2S)-2-methylbutyl] propanoate 144.12 92284577 BXGC0020029 n.a C49H90O15 URPVRQMPLAUDPR-KSUIPSQJSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C49H90O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h17-18,37-39,42-50,53-58H,3-16,19-36H2,1-2H3/b [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate 918.63 57403928 CHEMBL1951713 BXGC0020030 Jasmoneige C13H20O3 GEWDNTWNSAZUDX-XXJOZFEBSA-N CC/C=C\C[C@H]1[C@@H](CCC1=O)CC(=O)OC InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m0/s1 methyl 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate 224.14 6428089 BXGC0020031 Gambireine C22H26N2O4 YLQUEZKRWSZMBS-WODHOCRQSA-N CO/C=C(\[C@H]1C[C@@H]2N(CC1C=C)CCc1c2[nH]c2c1c(O)ccc2)/C(=O)OC InChI=1S/C22H26N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h4-7,12-13,15,18,23,25H,1,8-11H2,2-3H3/b16-12+/t13?,15-,18-/m0/s1 methyl (E)-2-[(2S,12bS)-3-ethenyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 382.19 101630672 BXGC0020032 parinaric acid C18H28O2 IJTNSXPMYKJZPR-DMIMTURISA-N CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9- (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid 276.21 5320416 BXGC0020033 n.a C15H19Br2ClO2 OHWBWBOWCXAQRI-VVZXSUQUSA-N BrC=C=C[C@H]1O[C@@H](C)/C=C/C[C@@H]([C@@H]2O[C@H](C1)[C@H](Cl)C2)Br InChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2+/t3-,10+,11-,12+,13-,14-,15-/m1/s1 423.94 BXGC0020034 gardenoside C17H24O11 XJMPAUZQVRGFRE-ZESMJTLHSA-N OCC1OC(O[C@@H]2OC=C([C@@H]3[C@H]2[C@](O)(CO)C=C3)C(=O)OC)C(C(C1O)O)O InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9?,10-,11?,12?,13?,15+,16?,17-/m1/s1 methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 404.13 331642 BXGC0020035 2',4'-Dihydroxydihydrochalcone C15H14O3 ZUKLXLKVCGZHAA-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)CCc1ccccc1 InChI=1S/C15H14O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,16,18H,6,9H2 1-(2,4-dihydroxyphenyl)-3-phenylpropan-1-one 242.09 586491 CHEMBL3747412 BXGC0020036 Helibisabonol B C15H22O4 BJFUKZRDSLCCDK-WBUNEFDWSA-N O[C@@H](C(O)(C)C)/C=C/[C@H](c1cc(O)c(cc1O)C)C InChI=1S/C15H22O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h5-9,14,16-19H,1-4H3/b6-5+/t9-,14-/m1/s1 2-[(E,2R,5R)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-5-methylbenzene-1,4-diol 266.15 5317990 BXGC0020037 1,4-Cadinadiene C15H24 JUQGWBAOQUBVFP-UHFFFAOYSA-N CC1=CC2C(=CC1)C(C)CCC2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3 1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene 204.19 519298 BXGC0020038 n.a C37H54O10 DMJAOOQKVRNYLG-QFKJFBTQSA-N COC(=O)[C@]1(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)C[C@@H](OC(=O)C)[C@@]1([C@H]3CC(CC1)(C)C)C(=O)O2)C)C InChI=1S/C37H54O10/c1-20(38)44-23-17-32(6)24-12-14-37-26-18-31(4,5)15-16-36(26,30(42)47-37)27(45-21(2)39)19-34(37,8)33(24,7)13-11-25(32)35(9,29(41)43-10)28(23)46-22(3)40/h23-28H,11-19H2,1-10H3/t23-,24+,25+,26+,27+,28-,32+,33+,34-,35-,36+,37-/m0/s1 658.37 BXGC0020039 (1S)-1beta-Isopropenyl-3abeta,5,8aalpha-trimethyl-1,2,3,3a,4,4abeta,7,8,8a,9,10,10aalpha-dodecahydrobenzo[f]azulene-8alpha-ol C20H32O JXGYRZRPPAXVHL-FGSPNWDHSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@]1([C@H](C2)C(=CC[C@@H]1O)C)C)C InChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-17-14(3)6-7-18(21)20(17,5)11-9-16(15)19/h6,15-18,21H,1,7-12H2,2-5H3/t15-,16+,17-,18+,19-,20+/m1/s1 (3S,3aS,5aS,6S,9aR,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,9a,10-decahydrobenzo[f]azulen-6-ol 288.25 24829355 BXGC0020040 n.a C22H24O7 WEAIYXLNZNYVJK-LEWJYISDSA-N COc1cc(O)c2c(c1CC=C(C)C)O[C@@H]([C@H](C2=O)O)c1ccc(c(c1)O)OC InChI=1S/C22H24O7/c1-11(2)5-7-13-17(28-4)10-15(24)18-19(25)20(26)21(29-22(13)18)12-6-8-16(27-3)14(23)9-12/h5-6,8-10,20-21,23-24,26H,7H2,1-4H3/t20-,21+/m0/s1 400.15 BXGC0020041 Heteroflavanone B C24H28O7 CQHDMUSZBYPHBO-NRFANRHFSA-N COc1cc(OC)cc(c1[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)OC)OC InChI=1S/C24H28O7/c1-13(2)7-8-15-18(28-4)11-16(25)22-17(26)12-21(31-24(15)22)23-19(29-5)9-14(27-3)10-20(23)30-6/h7,9-11,21,25H,8,12H2,1-6H3/t21-/m0/s1 (2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one 428.18 15298901 CHEMBL466985 BXGC0020042 n.a C23H22O9 CVBQATOPXWMRAQ-WTIAFYNJSA-N OC[C@]1(C)Oc2ccc3c(c2C=C1O)O[C@H]1[C@](C3=O)(O)c2cc(OC)c(cc2OC1)OC InChI=1S/C23H22O9/c1-22(10-24)18(25)6-12-14(32-22)5-4-11-20(12)31-19-9-30-15-8-17(29-3)16(28-2)7-13(15)23(19,27)21(11)26/h4-8,19,24-25,27H,9-10H2,1-3H3/t19-,22+,23-/m1/s1 442.13 BXGC0020043 n.a C5H12N4O3 FSBIGDSBMBYOPN-UHFFFAOYSA-O NC(=N)NOCCC(C(=O)O)[NH3+] InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1 2-azaniumyl-4-(diaminomethylideneazaniumyloxy)butanoate 177.1 BXGC0020044 n.a C45H48N2O17 VPHAQFZCRNMBDW-PGUOSFTDSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]34[C@@]([C@@H]1OC(=O)C)(COC(=O)C)[C@@H](OC(=O)c1cccnc1)[C@H]([C@@H]([C@]4(C)O)OC(=O)[C@H]([C@H](c1c(C(=O)OC[C@]2(C)O3)cccn1)C)C)O InChI=1S/C45H48N2O17/c1-22-23(2)38(52)62-35-32(51)36(63-40(54)28-15-11-17-46-19-28)44(21-57-24(3)48)37(60-26(5)50)33(59-25(4)49)30-34(61-39(53)27-13-9-8-10-14-27)45(44,43(35,7)56)64-42(30,6)20-58-41(55)29-16-12-18-47-31(22)29/h8-19,22-23,30,32-37,51,56H,2 888.3 BXGC0020045 n.a C24H33ClO10 UEGGEWJANAUGIB-WHLQWQNDSA-N OC(=O)C[C@H](/C=C/[C@H]([C@@H]1O[C@@H]2C[C@@H]1OC(=O)[C@@H]1O[C@H](C[C@H]1C)[C@@H]([C@@H](/C=C\C=C(\[C@H]2O)/Cl)O)O)O)C InChI=1S/C24H33ClO10/c1-11(8-19(28)29)6-7-15(27)23-18-10-17(34-23)20(30)13(25)4-3-5-14(26)21(31)16-9-12(2)22(33-16)24(32)35-18/h3-7,11-12,14-18,20-23,26-27,30-31H,8-10H2,1-2H3,(H,28,29)/b5-3-,7-6+,13-4-/t11-,12+,14+,15+,16+,17+,18-,20+,21+,22+,23-/m0/s1 516.18 11214496 BXGC0020046 Isonardosinone C15H22O3 LLQFXYGDZUUPNX-XANOUDBCSA-N O=C1[C@H]2O[C@H]2[C@H]([C@@]2(C1=CCC[C@H]2C)C)C(O)(C)C InChI=1S/C15H22O3/c1-8-6-5-7-9-10(16)11-12(18-11)13(14(2,3)17)15(8,9)4/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1 (1aS,2S,2aR,3R,7aS)-2-(2-hydroxypropan-2-yl)-2a,3-dimethyl-1a,2,3,4,5,7a-hexahydronaphtho[2,3-b]oxiren-7-one 250.16 14164971 BXGC0020047 Cedrenone C15H22O BGDCOEHXBFJKSF-OXJKWZBOSA-N CC1=CC(=O)[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C InChI=1S/C15H22O/c1-9-7-13(16)15-8-11(9)14(3,4)12(15)6-5-10(15)2/h7,10-12H,5-6,8H2,1-4H3/t10-,11+,12+,15-/m1/s1 218.17 13335685 BXGC0020048 phorbol 13-monoacetate C22H30O7 SDSVJYOOAPRSDA-RPCQODIISA-N OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1 406.2 499953 DB04376 PRB CHEMBL1235429 BXGC0020049 n.a C30H48O3 CYHOTEDWAOHQLA-HIGWZERASA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)CCC=C(C(=O)O)C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1 456.36 BXGC0020050 n.a C14H20O4 RWPSCURRFXEMQN-UHFFFAOYSA-N CCCCOC(=O)CCc1ccc(c(c1)OC)O InChI=1S/C14H20O4/c1-3-4-9-18-14(16)8-6-11-5-7-12(15)13(10-11)17-2/h5,7,10,15H,3-4,6,8-9H2,1-2H3 252.14 BXGC0020051 n.a C48H80O19 NVLIQQQZUXCJRA-ZQFBWJGWSA-N CC(=O)O[C@H]1C[C@](C)(OC([C@H]1O)(C)C)[C@@H]1CC[C@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@@]1(C)CC[C@H](C2(C)C)O[C@@H]1O[C@@H](CO[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)O)O)C InChI=1S/C48H80O19/c1-21(49)63-26-17-48(9,67-44(4,5)39(26)59)22-10-14-47(8)31(22)23(50)16-29-45(6)13-12-30(43(2,3)28(45)11-15-46(29,47)7)65-42-38(66-41-37(58)33(54)25(52)19-61-41)35(56)34(55)27(64-42)20-62-40-36(57)32(53)24(51)18-60-40/h22-42,50-59H,10-20 960.53 BXGC0020052 dihydroartemisinin C15H24O5 BJDCWCLMFKKGEE-HCBCDUGMSA-N O[C@@H]1OC2OC3(C)CCC4[C@@]2(C([C@@H]1C)CC[C@@H]4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10?,11?,12+,13?,14?,15-/m0/s1 284.16 86574136 BXGC0020053 2-Nitrosobenzoic acid C7H5NO3 ZGKDNJHGCZXEGY-UHFFFAOYSA-N O=Nc1ccccc1C(=O)O InChI=1S/C7H5NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10) 2-nitrosobenzoic acid 151.03 345165 BXGC0020054 n.a C11H16O3 SSSYMZDZKBTBDM-NXMPLNPZSA-N CC/C=C(/C(=O)O)\C[C@H](/C=C/C=C)O InChI=1S/C11H16O3/c1-3-5-7-10(12)8-9(6-4-2)11(13)14/h3,5-7,10,12H,1,4,8H2,2H3,(H,13,14)/b7-5+,9-6+/t10-/m0/s1 196.11 BXGC0020055 tocoretinate C49H76O3 RIQIJXOWVAHQES-UNAKLNRMSA-N C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)C)CCC[C@@H](CCCC(C)C)C InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38 [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate 712.58 5282180 CHEMBL262520 BXGC0020056 n.a C20H32O GQRUHVMVWNKUFW-YSTOQKLRSA-N OC[C@]1(C)CCC[C@]2([C@@H]1CC=C1[C@H]2CCC(=C1)C(C)C)C InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19+,20-/m1/s1 [(1R,4aR,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanol 288.25 BXGC0020057 (2S,5S,7S)-N-Methyldysideathiazole C14H18Cl6N2OS JECCGIIKQAYOFQ-GUBZILKMSA-N O=C(N([C@H](c1nccs1)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C14H18Cl6N2OS/c1-8(13(15,16)17)6-10(12-21-4-5-24-12)22(3)11(23)7-9(2)14(18,19)20/h4-5,8-10H,6-7H2,1-3H3/t8-,9-,10-/m0/s1 (3S)-4,4,4-trichloro-N,3-dimethyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide 471.93 101657549 BXGC0020058 kessane C15H26O QRVMFXFSGYDNJI-HVNMYJMUSA-N C[C@@H]1CC[C@@H]2[C@@H]1C[C@H]1CC[C@]2(C)OC1(C)C InChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13-,15+/m1/s1 222.2 11310616 BXGC0020059 rabdoloxin A C20H28O6 RAYXYTDTYUFFJV-OMNYJYFXSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C(=O)[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C20H28O6/c1-9-12-13(23)14(24)15-19(3)6-4-5-18(2,8-21)10(19)7-11(22)20(15,16(9)25)17(12)26/h10-13,15,17,21-23,26H,1,4-8H2,2-3H3/t10-,11-,12-,13-,15+,17-,18-,19-,20-/m1/s1 364.19 45271373 CHEMBL549680 BXGC0020060 METHYL OCTACOSANOATE C29H58O2 ZKHOYAKAFALNQD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC InChI=1S/C29H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31-2/h3-28H2,1-2H3 methyl octacosanoate 438.44 41518 BXGC0020061 Spathelia bischromene C20H20O4 CUFLINMPEWUGEH-UHFFFAOYSA-N Cc1cc(=O)c2c(o1)c1C=CC(Oc1c1c2OC(C)(C)C=C1)(C)C InChI=1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3 324.14 441993 BXGC0020062 Rehmaglutin C C9H12O5 GXMPAYJMNREZKW-UHFFFAOYSA-N OCC1=CC(C2C1(CO)OC(=O)C2)O InChI=1S/C9H12O5/c10-3-5-1-7(12)6-2-8(13)14-9(5,6)4-11/h1,6-7,10-12H,2-4H2 4-hydroxy-6,6a-bis(hydroxymethyl)-3a,4-dihydro-3H-cyclopenta[b]furan-2-one 200.07 5320905 BXGC0020063 3-PENTEN-2-ONE C5H8O LABTWGUMFABVFG-UHFFFAOYSA-N CC=CC(=O)C InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3 pent-3-en-2-one 84.06 12248 BXGC0020064 (2aS,betaR)-6,8bbeta-Dimethyl-2abeta,4beta,10beta-trihydroxy-1,2,2a,2balpha,3,4,4abeta,5,6,7,8b,9,10,10abeta-tetradecahydro-beta-bromocyclobuta[a]phenanthrene-6beta-ethanol C20H31BrO4 UUTZXOAJMKWEJE-WNEWSIEESA-N OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@H]1[C@@]2(C)C[C@@H](O)[C@H]2[C@]1(O)CC2)Br InChI=1S/C20H31BrO4/c1-18(17(21)10-22)5-3-12-11(8-18)14(23)7-16-19(12,2)9-15(24)13-4-6-20(13,16)25/h3,11,13-17,22-25H,4-10H2,1-2H3/t11-,13+,14-,15-,16+,17+,18+,19+,20-/m1/s1 414.14 23428153 BXGC0020065 friedelane C30H52 KVSNMTUIMXZPLU-XOZXFAFYSA-N C[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C)C InChI=1S/C30H52/c1-21-10-9-11-22-27(21,5)13-12-23-28(22,6)17-19-30(8)24-20-25(2,3)14-15-26(24,4)16-18-29(23,30)7/h21-24H,9-20H2,1-8H3/t21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 (4S,4aR,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene 412.41 15559345 BXGC0020066 cytochalasin Z5 C29H37NO6 AJMKPZXRIKVSAQ-LFOGIAMQSA-N C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccc(cc1)O)C InChI=1S/C29H37NO6/c1-17-6-4-8-21(31)14-15-25(33)36-29-23(9-5-7-17)27(34)19(3)18(2)26(29)24(30-28(29)35)16-20-10-12-22(32)13-11-20/h5,9-15,17-18,21,23-24,26-27,31-32,34H,3-4,6-8,16H2,1-2H3,(H,30,35)/b9-5+,15-14+/t17-,18-,21-,23+,24+,26+,27-,29-/m1/s1 495.26 21574192 CHEMBL512971 BXGC0020067 Lupeol C30H50O MQYXUWHLBZFQQO-VVSKNWLOSA-N CC(=C)C1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20?,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 426.39 71749855 BXGC0020068 Taraxerol C30H50O GGGUGZHBAOMSFJ-OQQXFSLTSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27-,28-,29-,30+/m0/s1 (3S,4aR,6aR,6aS,8aR,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 426.39 11876268 BXGC0020069 n.a C15H21NO6 VZFRNCSOCOPNDB-PVTSPDOWSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C=C/[C@@H](C(=O)O)C)/C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4-/t9-,10-,11+,13-/m0/s1 311.14 BXGC0020070 6,6aalpha,11,14-Tetrahydro-9-methoxy-6beta-methyl-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizin-8-ol C20H21NO4 ZZLZJSUGMWPIBU-WYRIXSBYSA-N COc1cc2CCN3[C@H](c2cc1O)[C@H](C)c1c(C3)c2OCOc2cc1 InChI=1S/C20H21NO4/c1-11-13-3-4-17-20(25-10-24-17)15(13)9-21-6-5-12-7-18(23-2)16(22)8-14(12)19(11)21/h3-4,7-8,11,19,22H,5-6,9-10H2,1-2H3/t11-,19+/m1/s1 339.15 25050515 BXGC0020071 .gamma.-Acoradiene C15H24 HMKLOOMRRZKSNM-ZFWWWQNUSA-N CC1=CC[C@]2(CC1)[C@@H](C)CCC2=C(C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13H,5-6,8-10H2,1-4H3/t13-,15-/m0/s1 (1S,5R)-1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-8-ene 204.19 15558663 BXGC0020072 n.a C26H32O11 RYQGXMHEFILHCV-DNABOVRESA-N OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc2c(c1)OCO2 InChI=1S/C26H32O11/c27-9-16(5-14-1-3-18-20(7-14)35-12-33-18)17(6-15-2-4-19-21(8-15)36-13-34-19)11-32-26-25(31)24(30)23(29)22(10-28)37-26/h1-4,7-8,16-17,22-31H,5-6,9-13H2/t16-,17-,22+,23+,24-,25+,26+/m0/s1 520.19 90682210 CHEMBL3290507 BXGC0020073 (4S,11R,18S)-4,11,18,21-Tetramethyl-8,5:15,12-dinitrilo-3,10,17,22-tetraaza-6,13-dithia-20-oxabicyclo[17.2.1]docosa-1(21),7,14,19(22)-tetrene-2,9,16-trione C19H20N6O4S2 VSHFFGIAFGCZHA-YIZRAAEISA-N C[C@@H]1N=C(O)c2nc(oc2C)[C@H](C)N=C(O)c2nc([C@H](N=C(c3nc1sc3)O)C)sc2 InChI=1S/C19H20N6O4S2/c1-7-17-25-13(10(4)29-17)16(28)22-9(3)19-24-12(6-31-19)15(27)21-8(2)18-23-11(5-30-18)14(26)20-7/h5-9H,1-4H3,(H,20,26)(H,21,27)(H,22,28)/t7-,8+,9-/m0/s1 460.1 10837661 BXGC0020074 n.a C28H46O4 ZHIBERYBFVVFNK-WMMDDPCFSA-N OC[C@H](CC[C@@]1(OC)O[C@H]2[C@@H]([C@@H]1C)[C@]1([C@@H](C2)[C@H]2CC=C3[C@]([C@@H]2CC1)(C)CC[C@@H](C3)O)C)C InChI=1S/C28H46O4/c1-17(16-29)8-13-28(31-5)18(2)25-24(32-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,29-30H,7-16H2,1-5H3/t17-,18-,20-,21-,22+,23-,24+,25+,26-,27+,28+/m0/s1 446.34 BXGC0020075 Lathyrol C20H30O4 SDBITTRHSROXCY-OKFBFAQVSA-N C=C1CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]([C@@H]1O)[C@@H](O)[C@H](C2)C)O)\C InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14+,15-,16+,17-,20+/m0/s1 334.21 5281376 BXGC0020076 pterosin C 3-O-glucoside C20H28O8 VKDMMOFAMUXTQZ-VTNBQNSRSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@H]([C@@H]3O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13+,15-,17+,18-,19+,20+/m0/s1 (2S,3S)-3-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 396.18 44201982 CHEMBL1892637 BXGC0020077 protoberberine C17H14N UICBHOXXGLYZJH-UHFFFAOYSA-N c1ccc2c(c1)CC[n+]1c2cc2ccccc2c1 InChI=1S/C17H14N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,11-12H,9-10H2/q+1 5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium 232.11 114943 BXGC0020078 Artobiloxanthone C25H22O7 ZIYAGIMFLYOZDS-GFCCVEGCSA-N CC(=C)[C@H]1Cc2c(c3c1c(O)c(O)cc3O)oc1c(c2=O)c(O)cc2c1C=CC(O2)(C)C InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26-28,30H,1,7H2,2-4H3/t12-/m1/s1 434.14 46887866 CHEMBL1099162 BXGC0020079 15-Hydroxylaurene C15H20O GQYXXDVCGIBQDX-SWLSCSKDSA-N OCc1ccc(cc1)[C@]1(C)CCC(=C)[C@@H]1C InChI=1S/C15H20O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4-7,12,16H,1,8-10H2,2-3H3/t12-,15+/m0/s1 [4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methanol 216.15 23426955 BXGC0020080 Sennoside D C42H40O19 ZFWOUNNKSHIAFK-VMRRTVKCSA-N OCc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H, (9S)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid 848.22 71312556 BXGC0020081 Eudesmin C22H26O6 PEUUVVGQIVMSAW-AHWCRGGASA-N COc1cc(ccc1OC)[C@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc(c(c1)OC)OC InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21-,22-/m1/s1 (3S,3aS,6S,6aS)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 386.17 11870582 BXGC0020082 2-methyl-n-butyrylshikonin C22H26O6 AFCSUOXCXZGHKG-VOVKCACBSA-N CCC(C(=O)O[C@@](C1=CC(=O)c2c(C1=O)c(O)ccc2O)(CC=C(C)C)C)C InChI=1S/C22H26O6/c1-6-13(4)21(27)28-22(5,10-9-12(2)3)14-11-17(25)18-15(23)7-8-16(24)19(18)20(14)26/h7-9,11,13,23-24H,6,10H2,1-5H3/t13?,22-/m1/s1 [(2R)-2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-5-methylhex-4-en-2-yl] 2-methylbutanoate 386.17 101409383 BXGC0020083 Sophoricoside C21H20O10 ISQRJFLLIDGZEP-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 432.11 5321398 50242276 CHEMBL486626 BXGC0020084 2alpha,3beta,14,16alpha-Tetrahydroxy-5alpha-card-20(22)-enolid-19-al C23H32O7 HMPKLQSTGKMRSG-XCMVFPFKSA-N O=C[C@]12C[C@@H](O)[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)O)C)O InChI=1S/C23H32O7/c1-21-5-4-14-15(3-2-13-7-16(25)17(26)8-22(13,14)11-24)23(21,29)9-18(27)20(21)12-6-19(28)30-10-12/h6,11,13-18,20,25-27,29H,2-5,7-10H2,1H3/t13-,14-,15+,16+,17+,18+,20-,21+,22+,23-/m0/s1 (2R,3R,5S,8R,9S,10R,13R,14S,16R,17R)-2,3,14,16-tetrahydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 420.21 10342088 BXGC0020085 4'-Demethoxypiperlotine C C15H19NO3 BRRDATYVUWMJSQ-AATRIKPKSA-N COc1cc(/C=C/C(=O)N2CCCC2)cc(c1)OC InChI=1S/C15H19NO3/c1-18-13-9-12(10-14(11-13)19-2)5-6-15(17)16-7-3-4-8-16/h5-6,9-11H,3-4,7-8H2,1-2H3/b6-5+ 261.14 124519056 BXGC0020086 Homalomenol C C15H26O3 DHUDRGOPTAAHRB-ARSDKDGVSA-N CC([C@H]1CC[C@]2([C@@H]1[C@H]1O[C@]2(O)CC[C@@]1(C)O)C)C InChI=1S/C15H26O3/c1-9(2)10-5-6-13(3)11(10)12-14(4,16)7-8-15(13,17)18-12/h9-12,16-17H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m1/s1 254.19 121596197 BXGC0020087 (-)-delta-cadinene C15H24 FUCYIEXQVQJBKY-UKRRQHHQSA-N CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1 (1R,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene 204.19 12306055 BXGC0020088 .alpha.-Ocimene C8H12 ZTJHDEXGCKAXRZ-UHFFFAOYSA-N C=CCCC=CC=C InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2 octa-1,3,7-triene 108.09 101945 BXGC0020089 Dehydroconiferyl Alcohol C20H22O6 KUSXBOZNRPQEON-GWKPYITFSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 358.14 11078843 CHEMBL1761712 BXGC0020090 n.a C15H22O3 YUPSFIUMVWFKIR-SZHCGUONSA-N C/C=C(\C(=O)O[C@@H]1[C@H](CC=C(C1=O)C)C(C)C)/C InChI=1S/C15H22O3/c1-6-10(4)15(17)18-14-12(9(2)3)8-7-11(5)13(14)16/h6-7,9,12,14H,8H2,1-5H3/b10-6-/t12-,14-/m1/s1 250.16 BXGC0020091 Sugiresinol C17H18O4 JQRWWSPNQHLXDY-GVDBMIGSSA-N Oc1ccc(cc1)[C@@H]1OC[C@H]([C@@H](C1)c1ccc(cc1)O)O InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1 (3S,4S,6R)-4,6-bis(4-hydroxyphenyl)oxan-3-ol 286.12 12443127 BXGC0020092 3-Palmito-1-linolein C37H68O5 ZKYDYRLDJZZKEU-YAIZGCQRSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-/t35-/m0/s1 [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate 592.51 71749813 BXGC0020093 n.a C12H12N2O2 YRQLKHIYTFTZSB-MRVPVSSYSA-N OC(=O)[C@@H]1CNCc2c1c1ccccc1[nH]2 InChI=1S/C12H12N2O2/c15-12(16)8-5-13-6-10-11(8)7-3-1-2-4-9(7)14-10/h1-4,8,13-14H,5-6H2,(H,15,16)/t8-/m1/s1 (4S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-4-carboxylic acid 216.09 93515731 BXGC0020094 Euphorbin D 2C82H56O53 IWQMOXUVJMFHQV-OFLZJBCMSA-N Oc1cc2C(=O)OC3C(OC(C(C3OC(=O)c3cc(O)c(c(c3)O)O)OC(=O)c3cc(O)c(c(c3)O)O)COC(=O)c3cc(O)c(c(c3)O)O)OC(=O)c3c(Oc4c(Oc2c(c1O)O)cc1C(=O)OCC2OC(OC(=O)c5cc(O)c(c(c5)O)O)C5C(C2OC(=O)C2=CC(=O)C([C@]6([C@@H]2c2c(C(=O)O5)cc(c(c2O6)O)O)O)(O)O)OC(=O)c2c(c1c4O)c(O)c(c(c InChI=1S/2C82H56O53/c83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101 1888.17 16133920 BXGC0020095 suregadolide D C20H28O5 OGQHKGNLUBCRDN-QKCUJYLTSA-N CC1=C2[C@H](OC1=O)C[C@H]1[C@@]([C@@H]2O)(O)[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)C1 InChI=1S/C20H28O5/c1-9-15-11(25-17(9)23)6-13-18(2)5-4-10-8-19(10,3)12(18)7-14(21)20(13,24)16(15)22/h10-14,16,21-22,24H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,16+,18-,19+,20+/m0/s1 348.19 11405320 BXGC0020096 n.a C27H42O7 NAAYGGKVCGAQLJ-NOBNSKNTSA-N C/C=C(/C(=O)O[C@@H]1C/C(=C/CC[C@@]2([C@@H]([C@H]([C@H]1C(C)C)OC(=O)[C@@H]([C@@H](OC(=O)C)C)C)O2)C)/C)\C InChI=1S/C27H42O7/c1-10-17(5)25(29)32-21-14-16(4)12-11-13-27(9)24(34-27)23(22(21)15(2)3)33-26(30)18(6)19(7)31-20(8)28/h10,12,15,18-19,21-24H,11,13-14H2,1-9H3/b16-12+,17-10+/t18-,19+,21-,22+,23+,24-,27-/m1/s1 478.29 BXGC0020097 Lespecyrtin E1 C25H24O4 HBPLJHDJTBJXTA-MBSDFSHPSA-N CC1(C)C=Cc2c(O1)cc1c(c2)[C@@H]2Oc3c([C@@H]2CO1)ccc1c3C=CC(O1)(C)C InChI=1S/C25H24O4/c1-24(2)9-7-14-11-17-21(12-20(14)29-24)26-13-18-15-5-6-19-16(22(15)27-23(17)18)8-10-25(3,4)28-19/h5-12,18,23H,13H2,1-4H3/t18-,23-/m0/s1 388.17 25195062 CHEMBL557088 BXGC0020098 (-)-Catechin C15H14O6 PFTAWBLQPZVEMU-HIFRSBDPSA-N Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 290.08 73160 50236527 CHEMBL200715 BXGC0020099 scirpusin B C28H22O8 MTYSFTYBAMMIGE-HNQUOIGGSA-N Oc1cc(/C=C/c2ccc(c(c2)O)O)c2c(c1)OC(C2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+ 4-[(E)-2-[2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol 486.13 5458999 CHEMBL514088 BXGC0020100 4-Hydroxyloncarpin C20H18O4 IQHPDUUSMBMDGN-WEVVVXLNSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+ (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 322.12 5889042 50240945 CHEMBL362378 BXGC0020101 Sterehirsutinol C17H16O3 BRMAAADEEFMXPX-UHFFFAOYSA-N OCc1c(O)c(C#CC(=C)C)cc(c1C#CC(=C)C)O InChI=1S/C17H16O3/c1-11(2)5-7-13-9-16(19)14(8-6-12(3)4)15(10-18)17(13)20/h9,18-20H,1,3,10H2,2,4H3 3-(hydroxymethyl)-2,5-bis(3-methylbut-3-en-1-ynyl)benzene-1,4-diol 268.11 11000049 BXGC0020102 1-[(1R)-4-Methyl-3-cyclohexenyl]-1-methylethyl 6-O-galloyl-beta-D-glucopyranoside C23H32O10 SGZVUALRBMIRIV-AZAWAHRISA-N CC1=CC[C@@H](CC1)C(O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C InChI=1S/C23H32O10/c1-11-4-6-13(7-5-11)23(2,3)33-22-20(29)19(28)18(27)16(32-22)10-31-21(30)12-8-14(24)17(26)15(25)9-12/h4,8-9,13,16,18-20,22,24-29H,5-7,10H2,1-3H3/t13-,16+,18+,19-,20+,22-/m0/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 468.2 10695593 CHEMBL498118 BXGC0020103 2-Ethoxypentane C7H16O XFKPOLRDQWCGPV-UHFFFAOYSA-N CCCC(OCC)C InChI=1S/C7H16O/c1-4-6-7(3)8-5-2/h7H,4-6H2,1-3H3 2-ethoxypentane 116.12 102692 BXGC0020104 octanoic acid C8H16O2.Na BYKRNSHANADUFY-UHFFFAOYSA-M CCCCCCCC(=O)[O-].[Na+] InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1 sodium;octanoate 143.11 23664772 CHEMBL557076 BXGC0020105 sapimukoside E C54H88O20 LXIZCUWZTRHPNW-QNVDXHCTSA-N CCO[C@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)C)C=C(C)C InChI=1S/C54H88O20/c1-10-65-46-27(20-26(69-46)19-24(2)3)28-13-17-54(9)30-11-12-34-51(5,6)35(15-16-52(34,7)29(30)14-18-53(28,54)8)71-50-45(44(39(61)33(21-55)70-50)73-48-41(63)38(60)32(57)23-67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-6 (2S,3R,4S,5S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6- 1056.59 101412373 BXGC0020106 n.a C36H38O16 PVCUSLRMLOAZHR-NMLFGTDRSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)OC)O[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)C=Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H38O16/c1-46-25-11-19(8-9-23(25)51-35-33(44)36(45,17-48-35)16-47-28(40)10-7-18-5-3-2-4-6-18)24-14-22(39)29-21(38)12-20(13-26(29)50-24)49-34-32(43)31(42)30(41)27(15-37)52-34/h2-13,24,27,30-35,37-38,41-45H,14-17H2,1H3/t24-,27+,30+,31-,32+,33-,34 726.22 BXGC0020107 3,4-dihydroxybenzoate C7H6O4 YQUVCSBJEUQKSH-UHFFFAOYSA-M OC(=O)c1ccc(c(c1)O)[O-] InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1 4-carboxy-2-hydroxyphenolate 153.02 54675866 BXGC0020108 n.a C20H28O4 XZYCFPQDVLVQIF-XNSVGLNPSA-N C[C@@H]1C[C@@H]2[C@@H](C2(C)C)CC[C@]2([C@H]([C@H]3[C@](C1=O)(O)C=C(C3=O)C)O2)C InChI=1S/C20H28O4/c1-10-8-13-12(18(13,3)4)6-7-19(5)17(24-19)14-15(21)11(2)9-20(14,23)16(10)22/h9-10,12-14,17,23H,6-8H2,1-5H3/t10-,12+,13-,14+,17+,19+,20-/m1/s1 332.2 BXGC0020109 8Alpha-O-(3,4-Dihydroxy-2-Methylenebutanoyloxy)-15-Oxo-5,7Alphah,6Betah-Eleman-1,3,11(13)-Trien-6,12-Olide C20H24O7 UKOKIVWGORCEQR-XFNMEUKGSA-N OC[C@@H](C(=C)C(=O)O[C@H]1C[C@@](C)(C=C)[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)C(=C)C=O)O InChI=1S/C20H24O7/c1-6-20(5)7-14(26-18(24)11(3)13(23)9-22)15-12(4)19(25)27-17(15)16(20)10(2)8-21/h6,8,13-17,22-23H,1-4,7,9H2,5H3/t13-,14-,15+,16+,17-,20+/m0/s1 [(3aR,4S,6S,7R,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate 376.15 13006379 CHEMBL465547 BXGC0020110 n.a C22H30O7 RCYULYLGINZBIT-UWTJHCRBSA-N OO[C@]1(C)CC/C=C(\C)/[C@H](OC(=O)C)[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]2[C@@](C/C=C/1)(C)O2 InChI=1S/C22H30O7/c1-13-8-6-9-21(4,29-25)10-7-11-22(5)17(28-22)12-16-14(2)20(24)27-19(16)18(13)26-15(3)23/h7-8,10,16-19,25H,2,6,9,11-12H2,1,3-5H3/b10-7+,13-8+/t16-,17+,18+,19-,21-,22+/m1/s1 406.2 BXGC0020111 Mumeose C C27H34O16 RVECJMKUWCVVGH-PZHMIARSSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(CO)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O InChI=1S/C27H34O16/c1-13(30)37-11-19-21(35)23(38-14(2)31)24(39-15(3)32)26(40-19)43-27(12-29)25(22(36)18(10-28)42-27)41-20(34)9-6-16-4-7-17(33)8-5-16/h4-9,18-19,21-26,28-29,33,35-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 614.18 71734603 CHEMBL3262773 BXGC0020112 n.a C52H86O23 LOSNTJHBTWBJCC-BSRAEICTSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([ InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-5 1078.56 BXGC0020113 Heteropappussaponin 7 C63H102O32 NOVQBNCKPZHQLI-HYFKJSNESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O InChI=1S/C63H102O32/c1-24-44(90-50-40(77)35(72)28(69)19-84-50)46(92-55-48(81)62(83,22-67)23-86-55)43(80)52(87-24)93-47-36(73)29(70)20-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71) [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R 1370.64 101660736 BXGC0020114 Bufobutanoic Acid C14H16N2O4 HGOQFBPGMIWJLR-UHFFFAOYSA-N OC(=O)CCC(=NCCc1c[nH]c2c1cc(O)cc2)O InChI=1S/C14H16N2O4/c17-10-1-2-12-11(7-10)9(8-16-12)5-6-15-13(18)3-4-14(19)20/h1-2,7-8,16-17H,3-6H2,(H,15,18)(H,19,20) 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid 276.11 10612485 50341140 CHEMBL1760552 BXGC0020115 Jatamansone C15H26O HDVXJTYHXDVWQO-SNPRPXQTSA-N CC([C@@H]1CC[C@]2([C@](C1)(C)C(=O)CCC2)C)C InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m1/s1 (4aS,7R,8aR)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one 222.2 10198387 BXGC0020116 cimicifugic acid C20H18O10 NIDSBIYSGNHVDL-ZUVWSUMTSA-N O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O)/C=C/c1ccc(cc1)O InChI=1S/C20H18O10/c21-13-5-1-11(2-6-13)4-8-16(24)30-17(18(25)26)20(29,19(27)28)10-12-3-7-14(22)15(23)9-12/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1 (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid 418.09 6450178 CHEMBL1095595 BXGC0020117 n.a C21H25NO5 UWUHQLNYNJVAQQ-NWOPTMMHSA-N O=C[C@@H]1[C@@H](C)OC[C@@H]2[C@H]1C[C@]1(O)OCC[C@@]31[C@H]2N(C(=O)C)c1c3cccc1 InChI=1S/C21H25NO5/c1-12-15(10-23)14-9-21(25)20(7-8-27-21)17-5-3-4-6-18(17)22(13(2)24)19(20)16(14)11-26-12/h3-6,10,12,14-16,19,25H,7-9,11H2,1-2H3/t12-,14+,15-,16-,19+,20+,21+/m1/s1 371.17 BXGC0020118 Gomisin H C23H30O7 NLJJSPKWNBUDNS-UHFFFAOYSA-N COc1c(OC)cc2c(c1O)c1c(cc(c(c1OC)OC)OC)CC(C(C2)C)(C)O InChI=1S/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3 418.2 11742759 BXGC0020119 BIDEBILINE D C36H28N2O6 HXKKJKCNOAUCEJ-UHFFFAOYSA-N COc1ccc2c(c1)c1c3OCOc3cc3c1c(c2c1c2NCCc4c2c(c2c1ccc(c2)OC)c1c(c4)OCO1)NCC3 InChI=1S/C36H28N2O6/c1-39-19-3-5-21-23(13-19)31-27-17(11-25-35(31)43-15-41-25)7-9-37-33(27)29(21)30-22-6-4-20(40-2)14-24(22)32-28-18(8-10-38-34(28)30)12-26-36(32)44-16-42-26/h3-6,11-14,37-38H,7-10,15-16H2,1-2H3 584.19 10054040 CHEMBL504625 BXGC0020120 Didymochlaenone A C20H22O5 OVKOILXZORKADM-FOIQADDNSA-N C=CCc1ccc(c(c1)OC)O[C@]12OCOC2=CC(=O)[C@@H](C1)CC=C InChI=1S/C20H22O5/c1-4-6-14-8-9-17(18(10-14)22-3)25-20-12-15(7-5-2)16(21)11-19(20)23-13-24-20/h4-5,8-11,15H,1-2,6-7,12-13H2,3H3/t15-,20-/m1/s1 (6R,7aS)-7a-(2-methoxy-4-prop-2-enylphenoxy)-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one 342.15 11501047 CHEMBL3577186 BXGC0020121 Sanguiin H 6 C82H54O52 NBUYFBLGWAUSQK-OWOJBTEDSA-N OCC1OC(OC(=O)c2cc(O)c3c(c2)Oc2c(O3)cc3c(c2O)c2c(cc(c(c2O)O)O)C(=O)OCC2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC2C(O/C=C/OC3=O)OC(=O)c2cc(O)c(c(c2)Oc2c(O)c(O)c(c(c2C(=O)O)c2c(cc(c(c2O)O)O)C(=O)O)O)O)cc(c(c4O)O)O)O)O)C2C(C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O InChI=1S/C82H54O52/c83-14-36-67-64(109)70(132-80(121)23-12-31(90)53(98)59(104)43(23)41-21(78(119)130-67)10-29(88)51(96)57(41)102)82(129-36)134-74(115)17-4-32(91)65-34(6-17)127-66-35(126-65)13-24-44(61(66)106)39-19(8-27(86)49(94)55(39)100)76(117)124-15-37- 1870.16 16131123 BXGC0020122 (S)-(+)-Gentiolactone C10H12O5 YOWUDEPRYODFBZ-JTQLQIEISA-N CC[C@@]1(O)C(=O)OCC2=C1CCOC2=O InChI=1S/C10H12O5/c1-2-10(13)7-3-4-14-8(11)6(7)5-15-9(10)12/h13H,2-5H2,1H3/t10-/m0/s1 (4S)-4-ethyl-4-hydroxy-5,6-dihydro-1H-pyrano[3,4-c]pyran-3,8-dione 212.07 11052961 BXGC0020123 (+)-Rhododendrol C10H14O2 SFUCGABQOMYVJW-QMMMGPOBSA-N C[C@@H](CCc1ccc(cc1)O)O InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3/t8-/m0/s1 4-[(3S)-3-hydroxybutyl]phenol 166.1 919204 CHEMBL1778763 BXGC0020124 Pinocamphone C10H16O MQPHVIPKLRXGDJ-BWZBUEFSSA-N O=C1C[C@H]2C[C@H]([C@H]1C)C2(C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8-/m1/s1 (1R,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one 152.12 6452089 BXGC0020125 n.a C14H10OS HDLFDRNEHPOIHC-OMACXJQVSA-N C=CC#CC#C/C=C(\[S@](=O)C)/C#CC#CC InChI=1S/C14H10OS/c1-4-6-8-9-11-13-14(16(3)15)12-10-7-5-2/h4,13H,1H2,2-3H3/b14-13-/t16-/m1/s1 226.05 BXGC0020126 (1S,4E,9R,13S)-4-methyl-8-methylidene-13-penta-3,4-dienyl-11-oxabicyclo[7.4.0]tridec-4-en-12-one C19H26O2 SPNRZPGMBDYJAQ-BGTLSDLQSA-N C=C=CCC[C@@H]1C(=O)OC[C@@H]2[C@@H]1CC/C(=C/CCC2=C)/C InChI=1S/C19H26O2/c1-4-5-6-10-17-16-12-11-14(2)8-7-9-15(3)18(16)13-21-19(17)20/h5,8,16-18H,1,3,6-7,9-13H2,2H3/b14-8+/t16-,17+,18+/m1/s1 (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-penta-3,4-dienyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one 286.19 10266030 BXGC0020127 Conessidine C22H34N2 CHMBCKMSXBNZSX-YOTCBVDASA-N CNC1CC[C@]2(C(=CCC3C2CCC24C3CCC4C(N=C2)C)C1)C InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,13-14,16-20,23H,5-12H2,1-3H3/t14?,16?,17?,18?,19?,20?,21-,22?/m0/s1 326.27 5316035 BXGC0020128 longifolicin C35H64O6 NQASYAKOVOEALH-YZDQYAEISA-N CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(37)33-25-26-34(41-33)32(38)24-23-30(36)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1 (2S)-4-[(8R,11R)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one 580.47 177313 CHEMBL504169 BXGC0020129 n.a C30H50O2 MHGLNDDJLDJDBG-ONYSRWDTSA-N CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22+,23+,24+,25+,27-,28+,29-,30+/m1/s1 442.38 14313592 BXGC0020130 gambogic acid C38H44O8 GEZHEQNLKAOMCA-LPYMAVHISA-N CC(=CCc1c2OC34C5(C/C=C(/C(=O)O)\C)OC(C4CC(C5=O)C=C3C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+ 628.3 5380091 BXGC0020131 n.a C47H78O18 ZEWVAPFFMNCYFL-OMXCZTTESA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](O)[C@]3([C@]4(O)CC[C@@]3(O)[C@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C47H78O18/c1-22-39(52)31(56-8)19-37(58-22)63-41-24(3)60-36(18-30(41)50)65-42-25(4)61-38(20-32(42)57-9)64-40-23(2)59-35(17-29(40)49)62-28-11-12-43(6)27(16-28)10-13-46(54)33(43)21-34(51)44(7)45(53,26(5)48)14-15-47(44,46)55/h10,22-26,28-42,48-55H,11 (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2- 930.52 24865740 BXGC0020132 4''-O-(4-Hydroxy-Z-cinnamoyl)cosmosiin C30H26O12 UTUISHMYVAZILQ-NBJODKRESA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C\c1ccc(cc1)O)O)O InChI=1S/C30H26O12/c31-14-24-29(42-25(36)10-3-15-1-6-17(32)7-2-15)27(37)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-13,24,27-34,37-38H,14H2/b10-3-/t24-,27-,28-,29-,30-/m1/s1 [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 578.14 16109840 BXGC0020133 isomarchantin C C28H24O4 NTXTVDLVUWOMKO-UHFFFAOYSA-N Oc1cccc2c1Oc1cccc(c1)CCc1ccc(Oc3cc(CC2)ccc3O)cc1 InChI=1S/C28H24O4/c29-25-16-12-21-9-13-22-4-2-6-26(30)28(22)32-24-5-1-3-20(17-24)8-7-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2 424.17 13831039 CHEMBL462746 BXGC0020134 n.a C20H30O4 KNSVBXYIPSLXCS-HNJRGHQBSA-N CC=C(C(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)O)CC(=C(C)C)C(=O)C2)C)C InChI=1S/C20H30O4/c1-7-13(4)18(22)24-17-8-9-19(5)11-15(21)14(12(2)3)10-16(19)20(17,6)23/h7,16-17,23H,8-11H2,1-6H3/t16-,17+,19-,20-/m0/s1 334.21 BXGC0020135 Uralsaponin D C42H58O18 JHJRJJRSKZLTFQ-AEZYHTSRSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C[C@H]1OC2=O)C(=O)O)C)C)C InChI=1S/C42H58O18/c1-37(2)19-7-10-41(6)30(18(43)13-16-17-14-42(35(53)54)15-21(57-36(42)55)38(17,3)11-12-40(16,41)5)39(19,4)9-8-20(37)56-34-29(25(47)24(46)28(59-34)32(51)52)60-33-26(48)22(44)23(45)27(58-33)31(49)50/h13,17,19-30,33-34,44-48H,7-12,14-15H2,1 850.36 102051868 BXGC0020136 n.a C15H22O2 NBUBCJBQVQEAAC-GFCCVEGCSA-N CC[C@H](C(=O)Oc1cc(C)ccc1C(C)C)C InChI=1S/C15H22O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h7-10,12H,6H2,1-5H3/t12-/m1/s1 (5-methyl-2-propan-2-ylphenyl) (2R)-2-methylbutanoate 234.16 BXGC0020137 n.a C20H28O4 TUFKWTIZKAZNKT-XAZWDOJMSA-N O=C1OC[C@H](C1)CC[C@@]1(C)[C@@H](C)CC[C@@]23[C@@H]1CCC=C3C(=O)OC2 InChI=1S/C20H28O4/c1-13-6-9-20-12-24-18(22)15(20)4-3-5-16(20)19(13,2)8-7-14-10-17(21)23-11-14/h4,13-14,16H,3,5-12H2,1-2H3/t13-,14-,16+,19-,20+/m0/s1 332.2 BXGC0020138 n.a C24H36O8 AUQZHMAOZHESTB-HWYAHSQLSA-N CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)C)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]([C@H]1O)(C)CC[C@@H]([C@]12OC1)O)O InChI=1S/C24H36O8/c1-11-15(31-12(2)25)9-14-18(28)20-23(6,8-7-16(27)24(20)10-30-24)21(29)19(32-13(3)26)17(11)22(14,4)5/h14-16,18-21,27-29H,7-10H2,1-6H3/t14-,15-,16-,18+,19+,20-,21-,23+,24+/m0/s1 452.24 15215482 BXGC0020139 Dodecyl Gallate C19H30O5 RPWFJAMTCNSJKK-UHFFFAOYSA-N CCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 dodecyl 3,4,5-trihydroxybenzoate 338.21 14425 50093887 CHEMBL16121 BXGC0020140 Caesalpinolide D C20H30O4 OLNFTPHEFDFICX-NTSZXJHNSA-N O=C1C=C2[C@@](O1)(O)C[C@H]1[C@H]([C@]2(C)O)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O4/c1-17(2)8-5-9-18(3)13-11-20(23)15(10-16(21)24-20)19(4,22)12(13)6-7-14(17)18/h10,12-14,22-23H,5-9,11H2,1-4H3/t12-,13+,14+,18-,19+,20-/m1/s1 (4aS,6aR,7S,10aR,11aS,11bR)-7,10a-dihydroxy-4,4,7,11b-tetramethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one 334.21 42603809 BXGC0020141 Gardenin C C20H20O9 FWJPIXFUGYRDQG-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC InChI=1S/C20H20O9/c1-24-13-7-9(6-11(22)16(13)25-2)12-8-10(21)14-15(23)18(26-3)20(28-5)19(27-4)17(14)29-12/h6-8,22-23H,1-5H3 5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one 404.11 3084507 BXGC0020142 n.a C37H42O12 BNVISAOEFRYBOH-CCTPPRPESA-N CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@H]4[C@H](O)CO[C@@]4(O[C@@]43O[C@@H]4C[C@H]2C([C@@H]1OC(=O)C)(C)C)C InChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26-,27-,28+,29-,30-,31+,35+,36-,3 678.27 BXGC0020143 (3S)-3,5,7-Trihydroxy-3-(4-hydroxybenzyl)-6,8-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one C18H18O6 TUXGIPNQUYTUBE-SFHVURJKSA-N Oc1ccc(cc1)C[C@]1(O)COc2c(C1=O)c(O)c(c(c2C)O)C InChI=1S/C18H18O6/c1-9-14(20)10(2)16-13(15(9)21)17(22)18(23,8-24-16)7-11-3-5-12(19)6-4-11/h3-6,19-21,23H,7-8H2,1-2H3/t18-/m0/s1 (3S)-3,5,7-trihydroxy-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2H-chromen-4-one 330.11 71625780 CHEMBL2385401 BXGC0020144 euglobal G1 C23H30O5 SFBXDLHLJDQOFR-URKUHWKPSA-N O=Cc1c(O)c2C[C@@H]3C[C@@H]4CC([C@@]3(Oc2c(c1O)C(=O)CC(C)C)C)C4(C)C InChI=1S/C23H30O5/c1-11(2)6-16(25)18-20(27)15(10-24)19(26)14-8-13-7-12-9-17(22(12,3)4)23(13,5)28-21(14)18/h10-13,17,26-27H,6-9H2,1-5H3/t12-,13+,17?,23-/m1/s1 386.21 131191 BXGC0020145 n.a C17H26O5 DYNVPUGYSVTPLO-VZZFWQQMSA-N OC(=O)CC(=O)OC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(O)(C)C InChI=1S/C17H26O5/c1-10-4-7-14(17(2,3)21)13-8-11(5-6-12(10)13)22-16(20)9-15(18)19/h8,10,12-14,21H,4-7,9H2,1-3H3,(H,18,19)/t10-,12+,13+,14-/m1/s1 310.18 BXGC0020146 tirucalladienol C30H50O DICCPNLDOZNSML-CEEMYSEHSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1 (3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 12302184 CHEMBL1835433 BXGC0020147 n.a C40H66O15 NXYMADNBCYMQOQ-HDZRGBNQSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H66O15/c1-18(17-51-36-34(48)32(46)30(44)26(15-41)52-36)8-11-40(50-5)19(2)29-25(55-40)14-24-22-7-6-20-12-21(43)13-28(39(20,4)23(22)9-10-38(24,29)3)54-37-35(49)33(47)31(45)27(16-42)53-37/h6,18-19,21-37,41-49H,7-17H2,1-5H3/t18-,19-,21+,22+,23-,24 786.44 BXGC0020148 Piperchabamide D C22H31NO3 DOGZABSTLUIXJO-WGDLNXRISA-N CC(CN=C(/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)O)C InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)/b11-9+,12-10+ (2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide 357.23 16041827 CHEMBL258114 BXGC0020149 n.a C17H18O3 NDEYVHJWONZFKS-IRXDYDNUSA-N CC(=C)[C@@H]1OCc2c([C@@H]1O)ccc1c2c(O)cc(c1)C InChI=1S/C17H18O3/c1-9(2)17-16(19)12-5-4-11-6-10(3)7-14(18)15(11)13(12)8-20-17/h4-7,16-19H,1,8H2,2-3H3/t16-,17-/m0/s1 270.13 BXGC0020150 Marlignan D C22H28O7 FQZMTUCBAKMGJM-LDLUMPKVSA-N COc1c2c(C[C@H](C)[C@@H]([C@H](c3c2c(OC)c(c(c3)O)OC)O)C)cc(c1OC)O InChI=1S/C22H28O7/c1-10-7-12-8-14(23)19(26-3)21(28-5)16(12)17-13(18(25)11(10)2)9-15(24)20(27-4)22(17)29-6/h8-11,18,23-25H,7H2,1-6H3/t10-,11-,18+/m0/s1 404.18 46832248 CHEMBL1096148 BXGC0020151 7,2'-Dihydroxy-4',5'-Dimethoxyisoflavone C17H14O6 UYOJEKMKWXYOEQ-UHFFFAOYSA-N COc1cc(c(cc1OC)O)c1coc2c(c1=O)ccc(c2)O InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3 7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one 314.08 5316763 CHEMBL430186 BXGC0020152 n.a C15H26O4 CIJUHXNUTLEIGC-LWGJEFJTSA-N OCC(=C)[C@H]1C[C@@]2(C)[C@H](C)CCC[C@]2([C@@H]([C@@H]1O)O)O InChI=1S/C15H26O4/c1-9(8-16)11-7-14(3)10(2)5-4-6-15(14,19)13(18)12(11)17/h10-13,16-19H,1,4-8H2,2-3H3/t10-,11-,12-,13-,14+,15-/m1/s1 270.18 BXGC0020153 n.a C30H50O4 KZGHWXGDVVHWOC-ZRSAOFPNSA-N OOC(/C=C/C[C@@]([C@H]1CC[C@@]2([C@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)(C)C InChI=1S/C30H50O4/c1-25(2,34-33)15-9-16-30(8,32)21-12-18-28(6)20(21)10-11-23-27(5)17-14-24(31)26(3,4)22(27)13-19-29(23,28)7/h9,15,20-23,32-33H,10-14,16-19H2,1-8H3/b15-9+/t20-,21-,22-,23+,27-,28+,29+,30-/m0/s1 474.37 BXGC0020154 n.a C20H24O4 HUMPYOCQOJFKOK-YBEGLDIGSA-N OC/C(=C\COc1cc(=O)oc2c1c(C)ccc2)/CCC=C(C)C InChI=1S/C20H24O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12,21H,4,8,11,13H2,1-3H3/b16-10- 328.17 BXGC0020155 Histidine- C6H9N3O2.Cu UXMNQKKPBFTHMU-UHFFFAOYSA-N NC(C(=O)O)Cc1cnc[nH]1.[Cu] InChI=1S/C6H9N3O2.Cu/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11); 2-amino-3-(1H-imidazol-5-yl)propanoic acid;copper 155.07 498056 BXGC0020156 Isonarthogenin C28H46O4 YRUXDYYQHRQPTP-RUYDNTASSA-N CC[C@H]1[C@H](C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)O[C@@]1(C)CC[C@H](CO1)CO InChI=1S/C28H46O4/c1-5-22-25(32-28(4)13-8-18(16-29)17-31-28)15-24-21-7-6-19-14-20(30)9-11-26(19,2)23(21)10-12-27(22,24)3/h6,18,20-25,29-30H,5,7-17H2,1-4H3/t18-,20-,21+,22-,23-,24-,25-,26-,27+,28-/m0/s1 (3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(2S,5S)-5-(hydroxymethyl)-2-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 446.34 52931459 BXGC0020157 Lythrancine III C31H39NO7 HKIGNPWAKPEUCZ-KYMCCICASA-N COc1ccc2cc1c1cc(ccc1OC)[C@H]1C[C@H](OC(=O)C)C(C3N1[C@H](C[C@@H](CC2)OC(=O)C)CCC3)O InChI=1S/C31H39NO7/c1-18(33)38-23-11-8-20-9-12-28(36-3)24(14-20)25-15-21(10-13-29(25)37-4)27-17-30(39-19(2)34)31(35)26-7-5-6-22(16-23)32(26)27/h9-10,12-15,22-23,26-27,30-31,35H,5-8,11,16-17H2,1-4H3/t22-,23+,26?,27+,30-,31?/m0/s1 537.27 5319148 BXGC0020158 petasitene C15H24 ZGKPBXWQOYDEMA-UHFFFAOYSA-N CC(C1=CCC2(C1(C)C1CCC2C1)C)C InChI=1S/C15H24/c1-10(2)13-7-8-14(3)11-5-6-12(9-11)15(13,14)4/h7,10-12H,5-6,8-9H2,1-4H3 204.19 22297330 BXGC0020159 Epi-Velatumolide C15H20O4 LMDDBANVFKFESY-LFIJZLDSSA-N O=C1OCC(=C1[C@H]1OC(=O)[C@H]2[C@@]1(C)[C@@H](C)CCC2)C InChI=1S/C15H20O4/c1-8-7-18-14(17)11(8)12-15(3)9(2)5-4-6-10(15)13(16)19-12/h9-10,12H,4-7H2,1-3H3/t9-,10-,12+,15+/m0/s1 (3S,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one 264.14 53466548 CHEMBL1813462 BXGC0020160 n.a C41H47NO17 ZJRDCQWLAILQHR-SCKVIKKESA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4O)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)O InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(54-22(3)44)33(56-24(5)46)40(19-52-21(2)43)34(58-36(49)25-12-9-8-10-13-25)30(55-23(4)45)32(57-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20 825.28 BXGC0020161 cis-2-tetradecene C14H28 OBDUMNZXAIUUTH-HYXAFXHYSA-N CCCCCCCCCCC/C=C\C InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3,5H,4,6-14H2,1-2H3/b5-3- (Z)-tetradec-2-ene 196.22 5364428 BXGC0020162 n.a C22H34O3 HUJJMXMBEMUVOX-PSHVLCQKSA-N CCO[C@@H]1OC(=O)C(=CC[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)C1 InChI=1S/C22H34O3/c1-6-24-19-14-16(20(23)25-19)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-19H,2,6-8,10-14H2,1,3-5H3/t17-,18-,19+,22+/m0/s1 346.25 BXGC0020163 (4S,5R)-Solerol C6H10O3 KBLZKAKKJPDYKJ-UHNVWZDZSA-N C[C@H]([C@@H]1CCC(=O)O1)O InChI=1S/C6H10O3/c1-4(7)5-2-3-6(8)9-5/h4-5,7H,2-3H2,1H3/t4-,5+/m1/s1 (5S)-5-[(1R)-1-hydroxyethyl]oxolan-2-one 130.06 11040727 BXGC0020164 oxysophocarpine C15H22N2O2 QMGGMESMCJCABO-UHFFFAOYSA-N O=C1C=CCC2N1CC1CCCN3(=O)C1C2CCC3 InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2 262.17 618688 BXGC0020165 Taccasteroside B C64H106O33 HUWFAHDWVXUYMW-KDBXNTIXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@H]([C@@H](CC[C@H]([C@H]3CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@ InChI=1S/C64H106O33/c1-23(6-7-24(2)29-10-11-30-28-9-8-26-16-27(12-14-63(26,4)31(28)13-15-64(29,30)5)87-58-48(80)42(74)38(70)32(17-65)88-58)25(3)56(85)97-62-55(96-61-52(84)47(79)54(36(21-69)92-61)95-60-50(82)44(76)40(72)34(19-67)90-60)45(77)41(73)37(93-62) [(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth 1402.66 11251919 BXGC0020166 n.a C20H22O3 WLCQIECMEDJZSS-HNNXBMFYSA-N CC(=C[C@@H]1Oc2c(O)c(cc3c2c(C1=O)c(C)cc3)C(C)C)C InChI=1S/C20H22O3/c1-10(2)8-15-19(22)16-12(5)6-7-13-9-14(11(3)4)18(21)20(23-15)17(13)16/h6-9,11,15,21H,1-5H3/t15-/m0/s1 310.16 124355834 BXGC0020167 n.a C20H32O JTAXUBKTCAOMTN-VYJAJWGXSA-N OC[C@]1(C)CCC[C@]2([C@H]1C=C[C@@H]1[C@@H]2CCC(=C1)C(C)C)C InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,9,12,14,16-18,21H,5-6,8,10-11,13H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1 288.25 BXGC0020168 Gamatin C19H12O6 FRVADZRMUKVHBJ-UHFFFAOYSA-N COc1c2c(occ(c2=O)c2ccc3c(c2)OCO3)cc2c1cco2 InChI=1S/C19H12O6/c1-21-19-11-4-5-22-14(11)7-16-17(19)18(20)12(8-23-16)10-2-3-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3 6-(1,3-benzodioxol-5-yl)-4-methoxyfuro[3,2-g]chromen-5-one 336.06 5317476 BXGC0020169 Vitamin K 1 C31H46O2 MBWXNTAXLNYFJB-KSVLJPARSA-N C[C@@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24+/m1/s1 2-methyl-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione 450.35 7048755 BXGC0020170 n.a C15H18O7 BNMDTQMFJGEHPC-HJFOEXJISA-N O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@H]3[C@@]1([C@@H]2OC3=O)C)C(O)(C)C InChI=1S/C15H18O7/c1-13(2,18)4-5-11(16)21-7(4)9-14(3)6(12(17)22-9)8-10(20-8)15(5,14)19/h4-10,18-19H,1-3H3/t4-,5+,6+,7+,8-,9+,10-,14+,15-/m0/s1 310.11 11920962 BXGC0020171 (-)-Ampelopsin H C56H42O12 HEIKOEZNFLUAEJ-OAPWRRNMSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc3c(c2[C@@H]2[C@H]1c1c([C@H]2c2ccc(cc2)O)c(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O)[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)48-40(66)24-42-50(54(48)51(43)52)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-2 906.27 21606291 50362644 CHEMBL1939278 BXGC0020172 n.a C14H16O3 CAYUBWQKHLBAAG-UHFFFAOYSA-N O=C1CCc2c(O1)cc(c(c2)CC=C(C)C)O InChI=1S/C14H16O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,7-8,15H,4-6H2,1-2H3 232.11 BXGC0020173 tetrahydrosiphonodiol C23H24O2 QNUJNVFQFSGZFW-BZEHIAJVSA-N C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C[C@H](CO)O InChI=1S/C23H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24/h1,3-4,9-10,23-25H,5-8,15-17,22H2/b4-3-,10-9-/t23-/m1/s1 (2R,14Z,20Z)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2-diol 332.18 11151732 CHEMBL464329 BXGC0020174 3,4-Dihydroxyrottlerin C30H28O10 LXWIYZXWHIMUOX-SOFGYWHQSA-N O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+ (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one 548.17 5316826 BXGC0020175 n.a C32H47NO5 ISEQNYHFMBKSNB-NKIORRDJSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2[C@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 InChI=1S/C32H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(35)38-32-26(34)18-23-16-17-33-21-24-19-27-28(37-22-36-27)20-25(24)30(32)31(23)33/h18-20,26,30-32,34H,2-17,21-22H2,1H3/t26-,30-,31-,32+/m0/s1 525.35 BXGC0020176 Betanidin C18H16N2O8 BBJUSJOGHYQDQX-WODDMCJRSA-N OC(=O)[C@@H]1Cc2c(N1/C=C/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O)cc(c(c2)O)O InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13-/m0/s1 388.09 135449343 BXGC0020177 N-(3-Nitro-4-hydroxyphenethyl)acetamide C10H12N2O4 LBZQSQYRGCAOJM-UHFFFAOYSA-N CC(=NCCc1ccc(c(c1)N(=O)=O)O)O InChI=1S/C10H12N2O4/c1-7(13)11-5-4-8-2-3-10(14)9(6-8)12(15)16/h2-3,6,14H,4-5H2,1H3,(H,11,13) N-[2-(4-hydroxy-3-nitrophenyl)ethyl]acetamide 224.08 14778429 BXGC0020178 2-Oxopomolic Acid C30H46O5 HQZKQSIAHGHXDL-SGOBLLPSSA-N O=C1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid 486.33 44593379 CHEMBL461703 BXGC0020179 Sanggenon C C40H36O12 SUOXGDJCEWTZIZ-QAHMVTMMSA-N CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)ccc(c3)O)C InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39?,40 2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 708.22 5321097 BXGC0020180 Licochalcone D C21H22O5 RETRVWFVEFCGOK-RMKNXTFCSA-N COc1c(/C=C/C(=O)c2ccc(c(c2)CC=C(C)C)O)ccc(c1O)O InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3/b9-6+ (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one 354.15 10473311 CHEMBL1644932 BXGC0020181 n.a C34H27Br5N4O9 YUJCERKJBSZPJE-AREMUKBSSA-N ON=C1Cc2ccc(c(c2)Br)Oc2cc(CC(=NO)C(=O)NC[C@H](c3cc(c(Oc4cc(CCNC1=O)cc(Br)c4O)c(Br)c3)Br)O)cc(c2O)Br InChI=1S/C34H27Br5N4O9/c35-19-5-15-1-2-27(19)51-28-11-17(7-21(37)30(28)45)9-25(43-50)34(48)41-14-26(44)18-12-22(38)32(23(39)13-18)52-29-10-16(6-20(36)31(29)46)3-4-40-33(47)24(8-15)42-49/h1-2,5-7,10-13,26,44-46,49-50H,3-4,8-9,14H2,(H,40,47)(H,41,48)/t26-/m 1029.77 BXGC0020182 Bufoserotonin A C11H13N3O2 AXCJLRRXXSDZTD-UHFFFAOYSA-N OC(=N)NCCc1c[nH]c2c1cc(O)cc2 InChI=1S/C11H13N3O2/c12-11(16)13-4-3-7-6-14-10-2-1-8(15)5-9(7)10/h1-2,5-6,14-15H,3-4H2,(H3,12,13,16) 2-(5-hydroxy-1H-indol-3-yl)ethylurea 219.1 70959828 BXGC0020183 Melonal C9H16O YGFGZTXGYTUXBA-VIFPVBQESA-N O=C[C@H](CCC=C(C)C)C InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3/t9-/m0/s1 (2S)-2,6-dimethylhept-5-enal 140.12 6994791 BXGC0020184 4-Methylpentyl pentanoate C11H22O2 DGPWYHDBEBYWGH-UHFFFAOYSA-N CCCCC(=O)OCCCC(C)C InChI=1S/C11H22O2/c1-4-5-8-11(12)13-9-6-7-10(2)3/h10H,4-9H2,1-3H3 4-methylpentyl pentanoate 186.16 559141 BXGC0020185 n.a C20H32O3 DKXSZOQAGLAGBI-SDUHSUHWSA-N O[C@@H]1C/C(=C/[C@H](O)[C@@H]2CCC(=C)[C@@H](C[C@H](/C(=C/1)/C)O)C2(C)C)/C InChI=1S/C20H32O3/c1-12-8-15(21)10-14(3)18(22)11-17-13(2)6-7-16(19(23)9-12)20(17,4)5/h9-10,15-19,21-23H,2,6-8,11H2,1,3-5H3/b12-9+,14-10+/t15-,16+,17-,18-,19+/m1/s1 320.24 BXGC0020186 n.a C15H32 YFHFHLSMISYUAQ-CABCVRRESA-N CC[C@H](CCC[C@H](CCCC(C)C)C)C InChI=1S/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3/t14-,15+/m1/s1 (6S,10R)-2,6,10-trimethyldodecane 212.25 92173560 BXGC0020187 gamma-sitosterol C29H50O KZJWDPNRJALLNS-FBZNIEFRSA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 457801 BXGC0020188 methyl-galactopyranoside C7H14O6 HOVAGTYPODGVJG-PZRMXXKTSA-N CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol 194.08 76935 AMG 50034081 CHEMBL467773 BXGC0020189 pseudoginsenoside RT5 C36H62O10 PSOUXXNNRFNUAY-BLSITOCHSA-N OC[C@H]1OC(O[C@H]2C[C@@]3(C)[C@]4(C)CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]3([C@@H]2C(C)(C)[C@@H](O)CC3)C)O)[C@]2(C)CC[C@@H](O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30?,33+,34+, (3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane- 654.43 71571446 BXGC0020190 n.a C15H22O4 CUSVNXHUOAFDTF-IDMWBNCISA-N C=C1[C@H](O)CC[C@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@]1(C)O)C InChI=1S/C15H22O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14+,15+/m0/s1 266.15 BXGC0020191 3-(2-Methyl But-3-En-2-Yl)Xanthyletin C19H20O3 DWYNSYAYGXNRPD-UHFFFAOYSA-N C=CC(c1cc2cc3C=CC(Oc3cc2oc1=O)(C)C)(C)C InChI=1S/C19H20O3/c1-6-18(2,3)14-10-13-9-12-7-8-19(4,5)22-16(12)11-15(13)21-17(14)20/h6-11H,1H2,2-5H3 2,2-dimethyl-7-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one 296.14 14133592 CHEMBL3596581 BXGC0020192 L-Homocysteine C4H9NO2S FFFHZYDWPBMWHY-LBPDFUHNSA-N N[13CH](C(=O)O)CCS InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/i3+1 2-amino-4-sulfanylbutanoic acid 135.04 10154084 BXGC0020193 n.a C34H30O11 OEQJLUQMXLGGTF-MMNRRLNTSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc3c2c(c2cc(O)cc(c2)O)c(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H30O11/c35-16-27-30(40)31(41)32(42)34(45-27)44-26-12-18(2-1-17-3-7-21(36)8-4-17)11-25-29(26)28(20-13-23(38)15-24(39)14-20)33(43-25)19-5-9-22(37)10-6-19/h1-15,27,30-32,34-42H,16H2/b2-1+/t27-,30-,31+,32-,34-/m1/s1 614.18 BXGC0020194 n.a C35H54O8 MJYTZOPOHSKFOT-ZAJMFEHASA-N CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)C(C3[C@]1(OC(=O)C(CC)C)C3(C)C)C=C(C[C@]1(C2C=C(C1=O)C)O)CO InChI=1S/C35H54O8/c1-8-10-11-12-13-14-15-16-27(37)42-30-23(5)34(41)25(28-32(6,7)35(28,30)43-31(39)21(3)9-2)18-24(20-36)19-33(40)26(34)17-22(4)29(33)38/h17-18,21,23,25-26,28,30,36,40-41H,8-16,19-20H2,1-7H3/t21?,23-,25?,26?,28?,30-,33-,34-,35-/m1/s1 602.38 476547 BXGC0020195 (+)-Isolariciresinol 3-glucoside C26H34O11 AHYOMNWKYGMYMB-QBCFYRCNSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21+,22-,23+,24-,25+,26+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 93473218 BXGC0020196 (Z)-7-Dodecenal C12H22O HTUHYXDEKCWDCI-WAYWQWQTSA-N CCCC/C=C\CCCCCC=O InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,12H,2-4,7-11H2,1H3/b6-5- (Z)-dodec-7-enal 182.17 6430185 BXGC0020197 (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-3aalpha,10abeta-dihydroxy-5-hydroxymethyl-8beta-(propionyloxy)-9alpha-(tiglyloxy)-7,8-methano-3,3a,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene C28H38O8 WZPQMMCMYVTCRV-IFFRIBCBSA-N CCC(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C28H38O8/c1-8-14(3)24(32)35-23-16(5)27(34)18(21-25(6,7)28(21,23)36-20(30)9-2)11-17(13-29)12-26(33)19(27)10-15(4)22(26)31/h8,10-11,16,18-19,21,23,29,33-34H,9,12-13H2,1-7H3/b14-8+/t16-,18+,19-,21-,23-,26-,27-,28-/m1/s1 502.26 73348804 CHEMBL2375794 BXGC0020198 Licoricesaponine G2 C42H62O17 WBQVRPYEEYUEBQ-QRSKSGCISA-N OC[C@@]1(C)[C@H](CC[C@]2(C1CC[C@@]1(C2C(=O)C=C2C1(C)CC[C@@]1(C2C[C@@](CC1)(C)C(=O)O)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-c 838.4 11968700 BXGC0020199 21-Methyl bacchara-12,22(29)-diene C30H50 RCKVQCIIGWDRSO-FNJQBFQGSA-N CC(=C)C(CC[C@]1(C)CCC2(C(=CCC3C2CCC2[C@]3(C)CCCC2(C)C)C1)C)C InChI=1S/C30H50/c1-21(2)22(3)14-17-28(6)18-19-29(7)23(20-28)10-11-25-24(29)12-13-26-27(4,5)15-9-16-30(25,26)8/h10,22,24-26H,1,9,11-20H2,2-8H3/t22?,24?,25?,26?,28-,29?,30-/m1/s1 (2R,10aR)-2-(3,4-dimethylpent-4-enyl)-2,4a,7,7,10a-pentamethyl-1,3,4,4b,5,6,6a,8,9,10,10b,11-dodecahydrochrysene 410.39 5319514 BXGC0020200 n.a C21H22O11 KXVMQLBGUUBIQL-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)C(=O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c1-30-14-5-2-9(6-13(14)24)16(25)17(26)11-4-3-10(7-12(11)23)31-21-20(29)19(28)18(27)15(8-22)32-21/h2-7,15,18-24,27-29H,8H2,1H3/t15-,18-,19+,20-,21-/m1/s1 450.12 BXGC0020201 Oblongifolin C C43H58O6 XIKKSUTXFFVDEF-SSVAQFLFSA-N CC(=CCC[C@@]1(C)[C@H](C/C=C(/CCC=C(C)C)\C)C[C@@]2(C(=O)[C@@]1(CC=C(C)C)C(=O)C(=C2O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)C InChI=1S/C43H58O6/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)38(47)36(37(46)32-17-19-34(44)35(45)25-32)39(48)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-45,47H,11-12,15,18,22-24,26H2,1-10H3/b31-16+/t33-,41+,42+,43- 670.42 50190131 CHEMBL443681 BXGC0020202 taraxasterol C30H50O XWMMEBCFHUKHEX-VPUBHQHASA-N C=C1CC[C@]2(C([C@@H]1C)C1CCC3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21?,22?,23?,24+,25?,27-,28+,29-,30-/m1/s1 (3S,6aR,6bR,8aR,12S,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol 426.39 5270604 BXGC0020203 n.a C39H46O9 VFBTVWAAPNXXAP-WTWGUFEPSA-N CO[C@@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c(CC=C(C)C)c1c(c4O)C=C[C@@](O1)(C)CCC=C(C)C InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)/b23-14-/t27-,36+,37-,38- 658.31 25208439 BXGC0020204 Fenchone C10H16O LHXDLQBQYFFVNW-OIBJUYFYSA-N O=C1[C@]2(C)CC[C@H](C1(C)C)C2 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 (1S,4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one 152.12 82229 BXGC0020205 n.a C36H55NO3 OPILOFNLXORAKR-PUMQNLCOSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1cc(CC=C(C)C)cc2 InChI=1S/C36H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-25-24-30(26-31(32)34)23-22-29(2)3/h10-11,13-14,22,24-27,33,37,39H,6-9,12,15-21,23,28H2,1-5H3/b11-10-,14-13-/t33-/m1/s1 549.42 BXGC0020206 (+)-Geranyllinalool C20H34O IQDXAJNQKSIPGB-WAYIDIRISA-N C=C[C@](CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)(O)C InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+/t20-/m1/s1 (3S,6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol 290.26 13118571 BXGC0020207 anislactone A C15H20O6 QMZMARJPDZSGFF-VSCRVHDNSA-N O=C1C[C@]23[C@](O1)(C)CC[C@]3(O)[C@]1([C@]([C@H]2O)(C)C(=O)OC1)C InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9-,11-,12+,13+,14-,15+/m1/s1 296.13 45267954 CHEMBL561908 BXGC0020208 Miyabenol C C42H32O9 XUNJGSUVBZMUDR-CXAUPMHNSA-N Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)c3c(c1)[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)[C@H](O2)c1cccc(c1)O InChI=1S/C42H32O9/c43-28-10-5-22(6-11-28)4-7-24-14-33(48)21-36-38(24)39(41(50-36)25-2-1-3-30(45)15-25)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-8-12-29(44)13-9-23/h1-21,37,39-41,43-49H/b7-4+/t37-,39+,40+,41-/m1/s1 5-[(2R,3R)-7-hydroxy-5-[(2S,3S)-6-hydroxy-2-(3-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 680.2 46890011 CHEMBL1082599 BXGC0020209 rhodioloside C14H20O7 ILRCGYURZSFMEG-RKQHYHRCSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol 300.12 159278 50269651 CHEMBL465208 BXGC0020210 (1S,2S,4R,8R)-2-(beta-D-Glucopyranosyloxy)-p-menthane-1,8,9-triol C16H30O9 HKSOQIVAOUMKMF-YOPUQRQPSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](CC[C@]2(C)O)[C@](CO)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O9/c1-15(22)4-3-8(16(2,23)7-18)5-10(15)25-14-13(21)12(20)11(19)9(6-17)24-14/h8-14,17-23H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1 (2S,3R,4S,5S,6R)-2-[(1S,2S,5R)-5-[(2R)-1,2-dihydroxypropan-2-yl]-2-hydroxy-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 366.19 10904630 BXGC0020211 Methylchlorogenate C17H20O9 MZNIJRAPCCELQX-SMKXDYDZSA-N COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)C=Cc1ccc(c(c1)O)O)O InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/t12-,13-,15-,17+/m1/s1 368.11 487435 BXGC0020212 Cinobufagin C26H34O6 SCULJPGYOQQXTK-OLRINKBESA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 442.24 11969542 CHEMBL250785 BXGC0020213 5alpha-Decinnamoyltaxagifine C28H38O12 NFUTVRWRWMCUTE-WKZANAFQSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](O)C[C@@H]([C@@]2(C)[C@@H](OC(=O)C)[C@@H]([C@@]2(C3([C@H]1CC(=O)[C@]2(OC3)C)C)O)OC(=O)C)OC(=O)C InChI=1S/C28H38O12/c1-12-18(33)10-20(37-13(2)29)26(7)21(12)22(38-14(3)30)17-9-19(34)27(8)28(35,25(17,6)11-36-27)24(40-16(5)32)23(26)39-15(4)31/h17-18,20-24,33,35H,1,9-11H2,2-8H3/t17-,18-,20-,21-,22+,23-,24-,25?,26+,27+,28-/m0/s1 566.24 6325037 BXGC0020214 n.a C54H90O22 OIICKOUPTAFGTH-QTWUSCIASA-N OC[C@H]1O[C@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@H]3[C@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C=O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O InChI=1S/C54H90O22/c1-24(2)10-9-16-53(8,76-48-44(68)40(64)37(61)30(73-48)22-69-46-42(66)38(62)34(58)25(3)70-46)27-13-17-51(6)26(27)11-12-32-52(51,7)18-14-31-50(4,5)33(15-19-54(31,32)23-57)74-49-45(41(65)36(60)29(21-56)72-49)75-47-43(67)39(63)35(59)28(20-5 1090.59 BXGC0020215 Dextropimarinal C20H30O JKBKXKTXDKYEOR-UHZRXMQZSA-N C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C=O InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13-14,16-17H,1,6-12H2,2-4H3/t16-,17-,18+,19-,20+/m0/s1 (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde 286.23 12304198 BXGC0020216 n.a C62H102O32 QKXJVGUKXZMXGY-IMNCHYAOSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(CC2=O)C)CC[C@]2([C@@H]4C[C@@H]3[C@@H]2[C@@H]([C@@](O3)(OC)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([ InChI=1S/C62H102O32/c1-22(19-82-54-48(79)45(76)41(72)34(16-63)87-54)9-12-62(81-6)23(2)37-33(94-62)14-28-26-8-7-25-13-32(29(66)15-61(25,5)27(26)10-11-60(28,37)4)86-58-52(93-57-49(80)44(75)38(69)24(3)85-57)51(43(74)35(17-64)88-58)91-59-53(92-56-47(78)40(71) 1358.64 BXGC0020217 Epicatechin C15H14O6 PFTAWBLQPZVEMU-AFYYWNPRSA-N Oc1cc2OC(c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15?/m1/s1 (3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 290.08 255538 BXGC0020218 Tetracenomycin D3 methylester C21H14O8 RQYUIUSZANHVJK-UHFFFAOYSA-N COC(=O)c1c(O)cc2c(c1C)c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc(c2)O InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3 methyl 3,8,10,12-tetrahydroxy-1-methyl-6,11-dioxotetracene-2-carboxylate 394.07 443787 BXGC0020219 n.a C16H14O4 HHKHXCOFQIAPMB-UHFFFAOYSA-N COc1cc(C(=O)C=Cc2ccccc2)c(cc1O)O InChI=1S/C16H14O4/c1-20-16-9-12(14(18)10-15(16)19)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3 1-(2,4-dihydroxy-5-methoxyphenyl)-3-phenylprop-2-en-1-one 270.09 597332 BXGC0020220 panaxatriol C30H52O4 QFJUYMMIBFBOJY-XBDFBJNCSA-N O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@@]1(C)CCCC(O1)(C)C)O InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 476.39 12313935 CHEMBL487293 BXGC0020221 Kadsurin A C21H24O6 YVRYZXAHRGGELT-MZNUGIIHSA-N C=CCC1=C[C@]2(OC)[C@H](C)[C@H](O[C@@]2(CC1=O)OC)c1ccc2c(c1)OCO2 InChI=1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1 (2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one 372.16 442885 CHEMBL37432 BXGC0020222 Markogenin C27H44O4 FWCXELAAYFYCSR-XTOHQWFCSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)C[C@@H]([C@@H](C3)O)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1 432.32 101667990 BXGC0020223 3-Hydroxy-6a,7-dehydronuciferine C19H19NO3 MBOVAZNWFZXHMQ-UHFFFAOYSA-N COc1c(OC)c(O)c2c3c1c1ccccc1cc3N(CC2)C InChI=1S/C19H19NO3/c1-20-9-8-13-15-14(20)10-11-6-4-5-7-12(11)16(15)18(22-2)19(23-3)17(13)21/h4-7,10,21H,8-9H2,1-3H3 309.14 15765754 BXGC0020224 Taurin C15H20O3 RSDQBPGKMDFRHH-RWGQQCCOSA-N C[C@@H]1C(=O)O[C@H]2C1CC[C@@]1(C2=C(C)CCC1=O)C InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,13H,4-7H2,1-3H3/t9-,10?,13-,15-/m0/s1 (3S,5aR,9bS)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione 248.14 9816345 BXGC0020225 N,N,N-trimethyltryptamine C13H19N2 GSEZLPZNHGYZRC-UHFFFAOYSA-N C[N+](CCc1c[nH]c2c1cccc2)(C)C InChI=1S/C13H19N2/c1-15(2,3)9-8-11-10-14-13-7-5-4-6-12(11)13/h4-7,10,14H,8-9H2,1-3H3/q+1 2-(1H-indol-3-yl)ethyl-trimethylazanium 203.15 5316904 BXGC0020226 13-Deacetylcanadensene C28H40O11 KSZOOYZKDSXGIR-CHNIUSETSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](O)C(=C(C2(C)C)[C@H](/C(=C(\[C@@H](C[C@@H]1O)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C InChI=1S/C28H40O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14+/t20-,21-,22-,23+,24-,27+/m0/s1 [(1R,2S,3E,5S,7R,8E,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate 552.26 6325024 BXGC0020227 Methyl(E)-4-(geranyloxy)cinnamate C20H26O3 KSSYIBXTLHIBBX-OZZAOFPBSA-N COC(=O)/C=C/c1ccc(cc1)OC/C=C(/CCC=C(C)C)\C InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+ methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate 314.19 51349869 CHEMBL2334419 BXGC0020228 Saikosaponin C C48H78O17 VJEMOEYSQDKAQF-JDRYWMLESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4C=C[C@]45[C@@]3(C)C[C@@H]([C@@]3([C@H]5CC(C)(C)CC3)CO4)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9, 926.52 167927 CHEMBL3613725 BXGC0020229 Decinnamoyltaxagifine C28H38O12 NFUTVRWRWMCUTE-ANSMBRFYSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](O)C[C@@H]([C@@]2(C)[C@@H](OC(=O)C)[C@@H]([C@@]2([C@@]3([C@H]1CC(=O)[C@]2(OC3)C)C)O)OC(=O)C)OC(=O)C InChI=1S/C28H38O12/c1-12-18(33)10-20(37-13(2)29)26(7)21(12)22(38-14(3)30)17-9-19(34)27(8)28(35,25(17,6)11-36-27)24(40-16(5)32)23(26)39-15(4)31/h17-18,20-24,33,35H,1,9-11H2,2-8H3/t17-,18-,20-,21-,22+,23-,24-,25-,26+,27+,28-/m0/s1 566.24 44351551 CHEMBL338463 BXGC0020230 1N-[14-(1-Dimethylaminoethyl)-2,15-Dimethyl-(1S,7S,10R,11S)-Tetracyclo[8.7.0.02,7.011,15]Heptadec-13-En-5-Yl]-1N,3,4-Trimethyl-(E)-2-Pentenamide C31H52N2O BWTGOLYEGGOWMU-KFDGPNQLSA-N CC(/C(=C/C(=O)N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C)C)/C)C InChI=1S/C31H52N2O/c1-20(2)21(3)18-29(34)33(9)24-14-16-30(5)23(19-24)10-11-25-27-13-12-26(22(4)32(7)8)31(27,6)17-15-28(25)30/h12,18,20,22-25,27-28H,10-11,13-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,27-,28-,30-,31+/m0/s1 (E)-N-[(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide 468.41 10961666 50135148 CHEMBL424100 BXGC0020231 8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one C30H18O11 TWWVGBFACRJZQC-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)O InChI=1S/C30H18O11/c31-14-7-19(35)28-22(38)10-24(40-26(28)8-14)12-1-3-16(32)15(5-12)27-20(36)9-21(37)29-23(39)11-25(41-30(27)29)13-2-4-17(33)18(34)6-13/h1-11,31-37H 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 554.08 21676279 BXGC0020232 Sideroxylonal C C26H28O10 PHQDMQGEKNBIPF-RAFFTOIBSA-N O=Cc1c2O[C@H]([C@@H]([C@H](c2c(c(c1O)C=O)O)CC(C)C)C(C)C)c1c(O)c(C=O)c(c(c1O)C=O)O InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17-,26-/m1/s1 (2R,3R,4R)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde 500.17 10413640 50241601 CHEMBL453538 BXGC0020233 n.a C10H16O2 MLXHWXTWIQUFRX-UHFFFAOYSA-N COC(=O)C1CCC(=C(C1)C)C InChI=1S/C10H16O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h9H,4-6H2,1-3H3 methyl 3,4-dimethylcyclohex-3-ene-1-carboxylate 168.12 572667 BXGC0020234 n.a C20H21NO4 UESUIYAYTRPCDQ-WLRWDXFRSA-N COc1c(O)ccc2c1CN1CCc3c([C@@H]1[C@H]2C)cc1c(c3)OCO1 InChI=1S/C20H21NO4/c1-11-13-3-4-16(22)20(23-2)15(13)9-21-6-5-12-7-17-18(25-10-24-17)8-14(12)19(11)21/h3-4,7-8,11,19,22H,5-6,9-10H2,1-2H3/t11-,19-/m0/s1 339.15 BXGC0020235 (2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]Oxane-2,3,4,5-Tetrol C12H22O11 DLRVVLDZNNYCBX-LIZSDCNHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 (2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 342.12 441422 CHEMBL1360334 BXGC0020236 3,5,4'-trihydroxystilbene-4'-O-glucoside C20H22O8 RUOKEYJFAJITAG-FSONJKCJSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2)/C=C/c2cc(O)cc(c2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m0/s1 (2R,3S,4R,5R,6S)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 390.13 71528811 BXGC0020237 Gastrodamine C14H15NO3 VMNGEGPLZYRNAA-UHFFFAOYSA-N ON(Cc1ccc(cc1)O)Cc1ccc(cc1)O InChI=1S/C14H15NO3/c16-13-5-1-11(2-6-13)9-15(18)10-12-3-7-14(17)8-4-12/h1-8,16-18H,9-10H2 4-[[hydroxy-[(4-hydroxyphenyl)methyl]amino]methyl]phenol 245.11 5317532 BXGC0020238 Ovalitenone C19H14O6 UGTDFAIKXQRVER-ZROIWOOFSA-N COc1c(ccc2c1cco2)C(=O)/C=C(/c1ccc2c(c1)OCO2)\O InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-9,20H,10H2,1H3/b14-9- (Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one 338.08 10947732 CHEMBL573847 BXGC0020239 n.a C30H50O NLVGXXWYWDSDAW-UIFQYPGESA-N CCC(=C)[C@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)CC InChI=1S/C30H50O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,21-22,24-28,31H,3,7-10,12-19H2,1-2,4-6H3/t21-,22+,24+,25+,26-,27+,28+,29+,30-/m1/s1 426.39 BXGC0020240 dihydroartemisinin C15H24O5 BJDCWCLMFKKGEE-KDTBHNEXSA-N O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14-,15-/m1/s1 284.16 11358077 BXGC0020241 Sapinmusaponin G C43H70O12 JCXTUBDLXJSOQG-BEDXFVBKSA-N CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C=C(C)C InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24- (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ox 778.49 11542343 CHEMBL500552 BXGC0020242 3-ETHYLACETOPHENONE C10H12O ZRYRILAFFDKOPB-UHFFFAOYSA-N CCc1cccc(c1)C(=O)C InChI=1S/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3 1-(3-ethylphenyl)ethanone 148.09 31493 BXGC0020243 Cytisoside C22H22O10 ADCCDGCXRFALSQ-OEMYLOCWSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)14-7-13(26)16-11(24)6-12(25)17(21(16)31-14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-25,27-29H,8H2,1H3/t15?,18-,19+,20?,22+/m1/s1 5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 446.12 44257872 BXGC0020244 Peptiselect C10H18N2O5Se UNKIUCFEUVMHCS-BQBZGAKWSA-N C[Se]CC[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O InChI=1S/C10H18N2O5Se/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1 (2S)-2-amino-5-[[(1S)-1-carboxy-3-methylselanylpropyl]amino]-5-oxopentanoic acid 326.04 16128830 BXGC0020245 n.a C9H14O2 GUVXBBCECQQPQU-XPUUQOCRSA-N C[C@H]1CC[C@H](C(=O)C1)C(=O)C InChI=1S/C9H14O2/c1-6-3-4-8(7(2)10)9(11)5-6/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1 154.1 BXGC0020246 (20S)-3beta-[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy]-20-hydroxydammara-24-ene-21-oic acid 2-O-(beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl ester C65H108O31 TUSHGITUXWESKG-OONNXCBNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@ InChI=1S/C65H108O31/c1-25(2)11-10-17-65(84,60(83)96-58-52(94-57-50(82)45(77)40(72)31(21-66)89-57)46(78)41(73)33(91-58)24-86-54-48(80)43(75)37(69)26(3)87-54)29-14-19-63(8)28(29)12-13-35-62(7)18-16-36(61(5,6)34(62)15-20-64(35,63)9)92-59-53(95-56-49(81)44(76 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy- 1384.69 46845275 BXGC0020247 2-Methylhexyl butanoate C11H22O2 MNYTWASXBLKADD-UHFFFAOYSA-N CCCCC(COC(=O)CCC)C InChI=1S/C11H22O2/c1-4-6-8-10(3)9-13-11(12)7-5-2/h10H,4-9H2,1-3H3 2-methylhexyl butanoate 186.16 71342683 BXGC0020248 Decurrenside C C18H20O8 RBBBFXCGIKRNMO-CLPLLTFMSA-N COC(=O)[C@@]1(O)C[C@H]2O[C@@H]([C@@H](O1)[C@H]2O)COC(=O)/C=C\c1ccccc1 InChI=1S/C18H20O8/c1-23-17(21)18(22)9-12-15(20)16(26-18)13(25-12)10-24-14(19)8-7-11-5-3-2-4-6-11/h2-8,12-13,15-16,20,22H,9-10H2,1H3/b8-7-/t12-,13-,15+,16-,18-/m1/s1 methyl (1R,3R,5S,6R,8S)-3,8-dihydroxy-6-[[(Z)-3-phenylprop-2-enoyl]oxymethyl]-4,7-dioxabicyclo[3.2.1]octane-3-carboxylate 364.12 57333158 BXGC0020249 Ardisianoside J C53H84O23 SYINIHYNGYHPRE-KORAFSQNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)C(=O)O3)O)C)C)[C@@H]([C@ InChI=1S/C53H84O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57) 1088.54 16109783 CHEMBL374984 BXGC0020250 n.a C70H118O37 CIUCPPWAOLIJFN-GXCURBIKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]([C@@H](CC[C@H]([C@H]3CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([ InChI=1S/C70H118O37/c1-25(6-7-26(2)31-10-11-32-30-9-8-28-16-29(12-14-69(28,4)33(30)13-15-70(31,32)5)96-63-52(88)45(81)41(77)34(17-71)97-63)27(3)23-94-68-61(48(84)44(80)40(103-68)24-95-62-55(91)49(85)58(37(20-74)100-62)104-64-53(89)46(82)42(78)35(18-72)98- (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-7-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hy 1550.74 21580606 BXGC0020251 5-epi-VibsaninH C25H36O6 IKQKKJHNBJMDBL-YYDJBVLTSA-N OCC1=CC[C@]([C@H]([C@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)C/C=C/C(O)(C)C InChI=1S/C25H36O6/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21+,25+/m1/s1 [(E)-2-[(1S,2S,7R)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 432.25 9980260 BXGC0020252 9-Anthryl-1-myrtenol C24H24O KYUCWHDCRBVCDT-UHFFFAOYSA-N OC(c1c2ccccc2cc2c1cccc2)C1=CCC2CC1C2(C)C InChI=1S/C24H24O/c1-24(2)17-11-12-20(21(24)14-17)23(25)22-18-9-5-3-7-15(18)13-16-8-4-6-10-19(16)22/h3-10,12-13,17,21,23,25H,11,14H2,1-2H3 anthracen-9-yl-(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methanol 328.18 601382 BXGC0020253 n.a C27H36O11 XMDFFEJAGQDGJG-UPRNYHPHSA-N OC[C@H]1O[C@@H](O[C@H](c2cocc2)C[C@]2(C)[C@@H](C[C@@H]3[C@@]4([C@H]2CCC=C4C(=O)O3)C)C(=O)OC)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H36O11/c1-26(15(23(32)34-3)9-19-27(2)14(24(33)38-19)5-4-6-18(26)27)10-16(13-7-8-35-12-13)36-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16-,17+,18-,19+,20+,21+,22+,25+,26+,27-/m0/s1 536.23 BXGC0020254 n.a C27H46O2 PMFTXNJUEOLHLA-HTDNTCHWSA-N C[C@@H](CCC[C@H]1Cc2cc(O)cc(c2O[C@H]1C)C)CCC[C@@H](CCCC(C)C)C InChI=1S/C27H46O2/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24-17-25-18-26(28)16-22(5)27(25)29-23(24)6/h16,18-21,23-24,28H,7-15,17H2,1-6H3/t20-,21-,23+,24+/m1/s1 402.35 BXGC0020255 glutaryl-7-aminocephalosporanic acid C15H18N2O8S IXUSDMGLUJZNFO-BXUZGUMPSA-N OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CCCC(=O)O InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1 (6R,7R)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 386.08 446570 CEN BXGC0020256 (E)-6-Methyl-3,5-heptadien-2-one C10H16O QFGBSMZKZAHNKE-SOFGYWHQSA-N CCC(=O)/C=C/CC=C(C)C InChI=1S/C10H16O/c1-4-10(11)8-6-5-7-9(2)3/h6-8H,4-5H2,1-3H3/b8-6+ (4E)-8-methylnona-4,7-dien-3-one 152.12 5319674 BXGC0020257 n.a C17H16O8 VMDGUXGKMUQMRK-OAHLLOKOSA-N COC(=O)[C@@H](Cc1cc(O)c(cc1C(=O)c1ccc(c(c1)O)O)O)O InChI=1S/C17H16O8/c1-25-17(24)15(22)6-9-5-13(20)14(21)7-10(9)16(23)8-2-3-11(18)12(19)4-8/h2-5,7,15,18-22H,6H2,1H3/t15-/m1/s1 348.08 BXGC0020258 Egonol Acetate C21H20O6 KOUYRIXNPBTZIN-UHFFFAOYSA-N COc1cc(CCCOC(=O)C)cc2c1oc(c2)c1ccc2c(c1)OCO2 InChI=1S/C21H20O6/c1-13(22)24-7-3-4-14-8-16-11-18(27-21(16)20(9-14)23-2)15-5-6-17-19(10-15)26-12-25-17/h5-6,8-11H,3-4,7,12H2,1-2H3 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl acetate 368.13 14018770 CHEMBL1667984 BXGC0020259 n.a C20H32O4 CUGVUJOOXAEVRT-BASOQKIWSA-N OC[C@@]1(C)C[C@@H](O)C[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H]([C@H]1O)C(=C)[C@@H]3O)C InChI=1S/C20H32O4/c1-11-13-4-5-15-19(3)9-12(22)8-18(2,10-21)14(19)6-7-20(15,16(11)23)17(13)24/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16+,17-,18-,19-,20-/m1/s1 336.23 24800713 CHEMBL255516 BXGC0020260 n.a C30H36O6 QOFGIKMNTWQMMG-HSZRJFAPSA-N CC(=CCc1cc(c(cc1O)O)[C@H]1COc2c(C1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C)C InChI=1S/C30H36O6/c1-16(2)7-10-19-13-22(25(32)14-24(19)31)23-15-36-30-21(12-9-18(5)6)27(33)20(11-8-17(3)4)28(34)26(30)29(23)35/h7-9,13-14,23,31-34H,10-12,15H2,1-6H3/t23-/m1/s1 492.25 BXGC0020261 n.a C42H72O14 AVTXSAWPGCSYFO-ZCHNTGFUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)[C@@H](O)C[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+, (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a 800.49 118721996 CHEMBL3357160 BXGC0020262 pectolinarin C29H34O15 DUXQKCCELUKXOE-NCNDPSPSSA-N COc1c(O[C@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29-/m0/s1 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 622.19 6708644 BXGC0020263 Vincadioline C46H58N4O10 IFGMHVGAHYXLIZ-AOAJRAFESA-N CCC12C=CCN3C2[C@@]2([C@H]([C@@]([C@@H]1OC(=O)C)(O)C(=O)OC)N(c1c2cc(c(c1)OC)[C@]1(CC2CN(CCc4c1[nH]c1c4cccc1)C[C@](C2O)(O)CC)C(=O)OC)C)CC3 InChI=1S/C46H58N4O10/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(57-5)22-33(30)48(4)38(44)46(56,41(54)59-7)39(42)60-26(3)51)45(40(53)58-6)23-27-24-49(25-43(55,9-2)36(27)52)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,52,55-5 826.42 5315217 BXGC0020264 n.a C20H22O4 JSHREDUFRCIMIY-YBEGLDIGSA-N O=C/C(=C\COc1cc(=O)oc2c1c(C)ccc2)/CCC=C(C)C InChI=1S/C20H22O4/c1-14(2)6-4-8-16(13-21)10-11-23-18-12-19(22)24-17-9-5-7-15(3)20(17)18/h5-7,9-10,12-13H,4,8,11H2,1-3H3/b16-10- 326.15 BXGC0020265 Octodrine C8H19N QNIVIMYXGGFTAK-MRVPVSSYSA-N CC(CCC[C@H](N)C)C InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3/t8-/m1/s1 (2R)-6-methylheptan-2-amine 129.15 6989209 BXGC0020266 3-Methoxy-7-hydroxycadalenal C16H18O3 IWGZAWSWEWHCAQ-UHFFFAOYSA-N COc1cc(C)c2c(c1C(C)C)cc(c(c2)O)C=O InChI=1S/C16H18O3/c1-9(2)16-13-6-11(8-17)14(18)7-12(13)10(3)5-15(16)19-4/h5-9,18H,1-4H3 3-hydroxy-7-methoxy-5-methyl-8-propan-2-ylnaphthalene-2-carbaldehyde 258.13 5319445 BXGC0020267 Ajugasterone C C27H44O7 LQGNCUXDDPRDJH-HMPFEOMISA-N CC(CC[C@H]([C@@](C1CC[C@@]2([C@]1(C)C[C@@H](O)C1C2=CC(=O)C2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15?,18-,19+,20-,21?,22-,23?,24+,25-,26-,27-/m1/s1 (2S,3R,10R,11R,13R,14S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 11856265 BXGC0020268 Syringetin 3-O-(6-beta-D-glucopyranosyl-beta-D-glucopyranoside) C29H34O18 XQNUUVURUCLCRZ-CJCKZRPTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3cc(OC)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H34O18/c1-41-13-3-9(4-14(42-2)18(13)33)26-27(21(36)17-11(32)5-10(31)6-12(17)44-26)47-29-25(40)23(38)20(35)16(46-29)8-43-28-24(39)22(37)19(34)15(7-30)45-28/h3-6,15-16,19-20,22-25,28-35,37-40H,7-8H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,28-,29+ 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 670.17 16109838 BXGC0020269 n.a C28H48O4 YCYJLHFHRKUCQX-BMZRZCTKSA-N O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H](C(=C)C(C)C)O InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3/t17-,18-,19-,20+,21-,22+,23-,24+,25+,26+,27+,28-/m0/s1 448.36 BXGC0020270 (2R')-Phaselic acid C13H12O8 PMKQSEYPLQIEAY-XCRNYIDWSA-N OC(=O)C[C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1 (2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid 296.05 92299542 BXGC0020271 incensole acetate C20H34O2 SSBZLMMXFQMHDP-REDNKFHQSA-N C/C/1=C\C[C@@]2(CC[C@](O2)(C)[C@H](CC/C(=C/CC1)/C)O)C(C)C InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t18-,19+,20+/m0/s1 (1R,2S,5E,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol 306.26 44583885 50197965 CHEMBL497044 BXGC0020272 Uralsaponin C C42H64O16 ZFSRTFFNWLQWAO-UEFFDLHQSA-N OC[C@@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C InChI=1S/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,( (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4, 824.42 86278344 BXGC0020273 n.a C35H64O7 YPSCFXUHUJPNHJ-OBVPFLEBSA-N CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@H]1CC[C@H](O1)CCCCCCC[C@@H](CC1=C[C@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31-,32-,33+,34-/m1/s1 596.47 BXGC0020274 n.a C55H71N4O6 VQSZPIQKMYIYMH-OYYLIPPGSA-M COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3[n-]c(=CC4=NC(=C(CC)C4=CO)C=C4N=C2C(=C4C)C1=O)c(c3C)C=C InChI=1S/C55H71N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51H,1,13-24 883.54 BXGC0020275 Pulcherrin P C32H38O11 BGEGLDGDXKNZMR-SFFCGQTESA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)C)[C@@H](O)[C@@]1([C@]2(C)CC[C@@H]([C@]1(C)COC(=O)C)OC(=O)c1ccccc1)O InChI=1S/C32H38O11/c1-17(33)41-16-31(4)23(43-28(36)19-9-7-6-8-10-19)11-13-30(3)21-15-22-20(12-14-40-22)24(29(37)39-5)25(21)26(42-18(2)34)27(35)32(30,31)38/h6-10,12,14,21,23-27,35,38H,11,13,15-16H2,1-5H3/t21-,23-,24+,25+,26+,27+,30+,31-,32-/m0/s1 methyl (3S,4S,4aS,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-4-(acetyloxymethyl)-3-benzoyloxy-4a,5-dihydroxy-4,11b-dimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate 598.24 53388939 BXGC0020276 Deoxylapachol C15H14O2 OSDFYZPKJKRCRR-UHFFFAOYSA-N CC(=CCC1=CC(=O)c2c(C1=O)cccc2)C InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3 2-(3-methylbut-2-enyl)naphthalene-1,4-dione 226.1 97448 CHEMBL32570 BXGC0020277 n.a C28H37N3O7 JOOMGSFOCRDAHL-XKCHLWDXSA-N OC1=NCC=CC(=C[C@H](O)CC(=O)Cc2nc(C(=O)N3[C@@H](C(=O)O[C@H]([C@@H](C=C1)C)C(C)C)CCC3)co2)C InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/t19-,20+,23-,26+/m1/s1 527.26 BXGC0020278 Alpha-Bisabolol C15H26O RGZSQWQPBWRIAQ-CABCVRRESA-N CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O)C)C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol 222.2 442343 50382730 CHEMBL1096927 BXGC0020279 n.a C32H40O9 KUFPLWNOBLGQAX-SHZGQSBMSA-N CC(=O)Oc1ccc(cc1)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](OC(=O)C)[C@@]1(CC[C@H]3[C@@H](/C=C(/C2=O)\C)C3(C)C)CO1)OC(=O)C InChI=1S/C32H40O9/c1-17-14-25-24(30(25,6)7)12-13-31(16-37-31)29(39-20(4)34)26-27(18(2)15-32(26,28(17)36)41-21(5)35)40-23-10-8-22(9-11-23)38-19(3)33/h8-11,14,18,24-27,29H,12-13,15-16H2,1-7H3/b17-14+/t18-,24-,25+,26+,27-,29-,31+,32+/m0/s1 568.27 BXGC0020280 16alpha-acetoxycalotropin C31H42O11 BMPDNBQADRWROC-MVELXVHSSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)C InChI=1S/C31H42O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28-,29- 590.27 44573473 CHEMBL448662 BXGC0020281 n.a C25H28O4 CUFAXDWQDQQKFF-XMMPIXPASA-N CC(=CCc1cc(ccc1O)[C@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m1/s1 392.2 129360227 BXGC0020282 n.a C24H26O11 KJWPVIVMWLREST-KFGLOJPWSA-N OC[C@H]1O[C@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccccc2OC)OC)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H26O11/c1-30-13-7-5-4-6-11(13)14-8-12(26)18-15(9-16(31-2)22(32-3)23(18)33-14)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3/t17-,19+,20-,21-,24+/m1/s1 490.15 BXGC0020283 Bicyclo[3.1.0]hexene,6-isopropylo C10H16 CSIZHOMQBOGEAV-UHFFFAOYSA-N CC(=C1C2C1(C)CCC2)C InChI=1S/C10H16/c1-7(2)9-8-5-4-6-10(8,9)3/h8H,4-6H2,1-3H3 1-methyl-6-propan-2-ylidenebicyclo[3.1.0]hexane 136.13 578236 BXGC0020284 ononitol monohydrate C7H14O6 DSCFFEYYQKSRSV-CEDNOLFGSA-N COC1[C@H](O)[C@H](O)C([C@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m1/s1 (1R,2R,4R,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 5320294 BXGC0020285 Chikusetsusaponin Iva C42H66O14 YOSRLTNUOCHBEA-SGVKAIFKSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,2 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2 794.45 13909684 CHEMBL1095348 BXGC0020286 3beta,16alpha-Diacetoxy-13beta,28-epoxyoleanane C34H54O5 ZKWCXYQXTFXICY-SDZBBUGWSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)C[C@H]([C@@]1([C@H]3CC(C)(C)CC1)CO2)OC(=O)C)C)C InChI=1S/C34H54O5/c1-21(35)38-26-12-13-30(7)23(29(26,5)6)10-14-31(8)24(30)11-15-34-25-18-28(3,4)16-17-33(25,20-37-34)27(39-22(2)36)19-32(31,34)9/h23-27H,10-20H2,1-9H3/t23-,24+,25+,26-,27+,30-,31+,32-,33+,34-/m0/s1 542.4 101426131 BXGC0020287 Gypenoside XX C59H100O27 BNLDVXYQCZFDOQ-FLJPQZDCSA-N OC/C(=C/CCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CCC(C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O) InChI=1S/C59H100O27/c1-24(19-60)10-9-14-59(8,86-53-48(76)43(71)39(67)30(82-53)22-78-50-45(73)37(65)28(63)21-77-50)26-11-16-58(7)35(26)27(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(85-52-47(75)42(70)38(66)29(20-61)81-52)44(72)40(68)31(83 (2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[12-hydroxy-17-[(E)-7-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12 1240.65 11968569 BXGC0020288 tropic acid C9H10O3 JACRWUWPXAESPB-UHFFFAOYSA-N OCC(c1ccccc1)C(=O)O InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) 3-hydroxy-2-phenylpropanoic acid 166.06 10726 BXGC0020289 n.a C26H30O7 QKEDJCCCNZWOBS-LBWWVAKVSA-N COc1cc(O)c(c2c1C(=O)[C@H](O)[C@@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3/t15-,24+,26+/m1/s1 454.2 BXGC0020290 cis-3-Hexenyl tiglate C11H18O2 JNWQKXUWZWKUAY-JQEGGOPCSA-N CC/C=C\CCOC(=O)/C(=C/C)/C InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+ [(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate 182.13 15461361 CHEMBL3183070 BXGC0020291 (2S)-5,7-Dihydroxy-6-methyl-8-prenylflavanone C21H22O4 CVIONCVYSLKMFU-KRWDZBQOSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)C)O)c1ccccc1)C InChI=1S/C21H22O4/c1-12(2)9-10-15-19(23)13(3)20(24)18-16(22)11-17(25-21(15)18)14-7-5-4-6-8-14/h4-9,17,23-24H,10-11H2,1-3H3/t17-/m0/s1 (2S)-5,7-dihydroxy-6-methyl-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 338.15 102154219 BXGC0020292 Thalictircine C20H21NO5 JUQBPFGIFICIIN-UHFFFAOYSA-N COc1c(O)ccc2c1CN(C)CCc1c(C(=O)C2)cc2c(c1)OCO2 InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)17(23)7-12-3-4-16(22)20(24-2)15(12)10-21/h3-4,8-9,22H,5-7,10-11H2,1-2H3 355.14 5321910 BXGC0020293 n.a C23H24O10 VOQFGNABAAEXTC-PZPWNCOQSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O10/c1-12(24)14-4-6-15(7-5-14)32-23-22(30)21(29)20(28)18(33-23)11-31-19(27)9-3-13-2-8-16(25)17(26)10-13/h2-10,18,20-23,25-26,28-30H,11H2,1H3/b9-3+/t18-,20-,21+,22-,23-/m1/s1 460.14 118729331 CHEMBL3402768 BXGC0020294 12S-hydroxyandrographolide C20H32O6 NLYQWYLWLQBMPF-BRQCOXQQSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C[C@H](C1[C@H](O)COC1=O)O)C InChI=1S/C20H32O6/c1-11-4-5-15-19(2,7-6-16(24)20(15,3)10-21)12(11)8-13(22)17-14(23)9-26-18(17)25/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13-,14-,15+,16-,17?,19+,20+/m1/s1 (4S)-3-[(1R)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one 368.22 44575259 CHEMBL518455 BXGC0020295 n.a C42H62O16 GFGOAZVLUCHIET-GRIKHQGCSA-N CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C/C=C\3/C(=O)O[C@@]5([C@H]3[C@@H](OC4=O)CO5)C)C2)C)O[C@H]([C@@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1 822.4 BXGC0020296 dextrose C6H12O6 WQZGKKKJIJFFOK-YDMGZANHSA-N OC[C@@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m0/s1 (2R,3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 7157007 BXGC0020297 Vitideasin C30H38O4 CMKHWUBEVSIFHL-HVZOYMJXSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)C1=C(C2)C)C)C InChI=1S/C30H38O4/c1-17-15-27(3)10-11-28(4,26(33)34-7)16-23(27)30(6)13-12-29(5)20(24(17)30)9-8-19-18(2)25(32)22(31)14-21(19)29/h8-9,14,23,32H,10-13,15-16H2,1-7H3/t23-,27-,28-,29-,30+/m1/s1 methyl (2R,4aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate 462.28 21636463 BXGC0020298 n.a C31H54O3 YKYJNGIGJFWUTD-HICJHRPVSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H](C(O)(C)C)O)C)C)C InChI=1S/C31H54O3/c1-20(10-13-25(32)28(4,5)33)21-14-18-31(8)23-11-12-24-27(2,3)26(34-9)16-17-29(24,6)22(23)15-19-30(21,31)7/h15,20-21,23-26,32-33H,10-14,16-19H2,1-9H3/t20-,21-,23-,24+,25+,26+,29-,30-,31+/m1/s1 474.41 BXGC0020299 Chloropyrrolnitrin C10H5Cl3N2O2 CZHPYSUGJMFCTC-UHFFFAOYSA-N Clc1[nH]cc(c1Cl)c1cccc(c1N(=O)=O)Cl InChI=1S/C10H5Cl3N2O2/c11-7-3-1-2-5(9(7)15(16)17)6-4-14-10(13)8(6)12/h1-4,14H 2,3-dichloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole 289.94 367486 BXGC0020300 puqiedine C27H45NO2 NEMWYOKGHGSVSC-HUWNABEFSA-N O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@H](C)CC[C@H]2[C@@H]1C)C InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+,22-,23+,24-,25+,26-,27-/m1/s1 415.35 101400593 BXGC0020301 Xerophilusin B C20H26O5 ZKUQCTVJZQFAKY-KZAJDCQMSA-N C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@@H]2O[C@@H]1[C@@]23CCCC([C@H]2[C@@H]([C@]4(O)O1)O)(C)C InChI=1S/C20H26O5/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)14(22)20(23)19(11,13(9)21)15(10)24-16(18)25-20/h10-12,14-16,22-23H,1,4-8H2,2-3H3/t10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1 346.18 44445767 CHEMBL400341 BXGC0020302 Hortiacine C19H15N3O2 JNHSRGXMKPJTEV-UHFFFAOYSA-N COc1ccc2c(c1)c1CCn3c(c1[nH]2)nc1c(c3=O)cccc1 InChI=1S/C19H15N3O2/c1-24-11-6-7-16-14(10-11)12-8-9-22-18(17(12)20-16)21-15-5-3-2-4-13(15)19(22)23/h2-7,10,20H,8-9H2,1H3 317.12 378227 50131053 CHEMBL85826 BXGC0020303 Lycoposerramine-M C16H25NO2 QPVQGYVJKIXZFG-GMCZJSKOSA-N C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@@]4(C1)[C@@H]2[C@@H](O)CCN4CCC3 InChI=1S/C16H25NO2/c1-10-7-11-8-14(19)12-3-2-5-17-6-4-13(18)15(11)16(12,17)9-10/h10-13,15,18H,2-9H2,1H3/t10-,11+,12-,13+,15+,16+/m1/s1 263.19 11129147 BXGC0020304 n.a C21H23NO6 CBDDDWACOGBURC-ZDUSSCGKSA-N COc1c(OC)cc2c(c1OC)C[C@H]1c3c2c2OCOc2c(c3CCN1)OC InChI=1S/C21H23NO6/c1-23-14-8-11-12(18(25-3)19(14)26-4)7-13-15-10(5-6-22-13)17(24-2)21-20(16(11)15)27-9-28-21/h8,13,22H,5-7,9H2,1-4H3/t13-/m0/s1 385.15 BXGC0020305 n.a C35H46O20 AVYNCGLWRPVODO-PYPRRCOBSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)34(51-14)55-31-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)53-35(49-9-8-16-3-6-18(38)20(40)11-16)32(30(31)48)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+, 786.26 BXGC0020306 (1R)-3,4,4',4aalpha,5',8abeta-Hexahydro-5'alpha-[(5R)-2,5-dihydro-5-hydroxy-2-oxofuran-3-yl]-2alpha,5-dimethylspiro[naphthalene-1(2H),3'(2'H)-furan]-2',7(8H)-dione C19H22O6 KDHLKFOOPWLPCD-BYZBFRMOSA-N O[C@@H]1OC(=O)C(=C1)[C@@H]1OC(=O)[C@]2(C1)[C@H](C)CC[C@@H]1[C@@H]2CC(=O)C=C1C InChI=1S/C19H22O6/c1-9-5-11(20)6-14-12(9)4-3-10(2)19(14)8-15(24-18(19)23)13-7-16(21)25-17(13)22/h5,7,10,12,14-16,21H,3-4,6,8H2,1-2H3/t10-,12+,14+,15-,16-,19-/m1/s1 (4aR,5'R,7R,8R,8aS)-5'-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione 346.14 102588560 BXGC0020307 n.a C24H35BrO5 HZCDDFSOFFFHAP-OGIGLYJPSA-N CC(=O)OC[C@@H]([C@]1(C)CC=C2[C@H](C1)[C@@H](O)C[C@@H]1[C@]2(C)C[C@H](OC(=O)C)[C@@H]2[C@@]1(C)C2)Br InChI=1S/C24H35BrO5/c1-13(26)29-12-21(25)22(3)7-6-16-15(9-22)18(28)8-20-23(4)10-17(23)19(30-14(2)27)11-24(16,20)5/h6,15,17-21,28H,7-12H2,1-5H3/t15-,17+,18-,19-,20-,21-,22+,23+,24+/m0/s1 482.17 BXGC0020308 norcodeine C17H19NO3 HKOIXWVRNLGFOR-KOFBORESSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN[C@H](C2)[C@@H]4C=C[C@@H]1O InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1 (4R,4aR,7S,7aR,12bS)-9-methoxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 285.14 9925873 224030 CHEMBL1908321 BXGC0020309 lycojaponicumin E C17H23NO3 ZTICNAGRBXGGEE-MZPVMMEZSA-N C[C@@H]1CC(=O)[C@]23C(=C(O)C(=O)[C@]43CCCN(C4)CCC2)C1 InChI=1S/C17H23NO3/c1-11-8-12-14(20)15(21)16-4-2-6-18(10-16)7-3-5-17(12,16)13(19)9-11/h11,20H,2-10H2,1H3/t11-,16-,17+/m0/s1 289.17 57342090 BXGC0020310 (22S,24S)-24-Methyl-22,25-epoxyfurosta-5-ene-3beta,20-diol 3-acetate C30H46O5 QVXASAQEUDEXHC-LTXOXUNUSA-N CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@@](C)(O)[C@]2(O3)C[C@@H](C(O2)(C)C)C)C)C1)C InChI=1S/C30H46O5/c1-17-16-30(35-26(17,3)4)29(7,32)25-24(34-30)15-23-21-9-8-19-14-20(33-18(2)31)10-12-27(19,5)22(21)11-13-28(23,25)6/h8,17,20-25,32H,9-16H2,1-7H3/t17-,20-,21+,22-,23-,24-,25-,27-,28-,29+,30-/m0/s1 486.33 101007148 BXGC0020311 Melicopidine C17H15NO5 TZZNUDMEMFBPQI-UHFFFAOYSA-N COc1c2OCOc2c(c2c1n(C)c1c(c2=O)cccc1)OC InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15(21-3)17-16(14(11)20-2)22-8-23-17/h4-7H,8H2,1-3H3 313.1 68060 CHEMBL1864207 BXGC0020312 n.a C30H48O3 JCGXIYQLRYPHDG-NNURFOPQSA-N OC[C@@]1(C)CC[C@]2([C@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23+,24-,26+,27-,28+,29-,30-/m1/s1 456.36 BXGC0020313 Methyldavallialactone C26H22O9 LDTVSIZNVSZWDV-DSJLGJJVSA-N COc1cc(/C=C/c2cc(O)c(c(=O)o2)[C@H]2C(=O)C=C(O[C@@H]2c2ccc(c(c2)O)O)C)ccc1O InChI=1S/C26H22O9/c1-13-9-20(30)23(25(34-13)15-5-8-17(27)19(29)11-15)24-21(31)12-16(35-26(24)32)6-3-14-4-7-18(28)22(10-14)33-2/h3-12,23,25,27-29,31H,1-2H3/b6-3+/t23-,25-/m1/s1 3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one 478.13 54726724 CHEMBL204677 BXGC0020314 n.a C22H28O6 PXDWHOGTDYNMHZ-OTUOGLGPSA-N COC(=C)[C@]1(O)[C@H]2O[C@H]2C[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)C[C@@H](OC1=O)c1cocc1 InChI=1S/C22H28O6/c1-12(25-4)22(24)18-15(27-18)9-17-20(2)10-16(13-6-8-26-11-13)28-19(23)14(20)5-7-21(17,22)3/h6,8,11,14-18,24H,1,5,7,9-10H2,2-4H3/t14-,15-,16+,17+,18-,20-,21-,22-/m0/s1 388.19 BXGC0020315 nicotinic acid (1S,2R,4S,5R,6S,7R,8S,9R,12R)-8,12-diacetoxy-5,7-bis-benzoyloxy-2,6,10,10-tetramethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-4-yl ester C39H41NO11 BQVGZDYZYXCBOZ-IPGGTLSNSA-N CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)c1ccccc1)[C@H](C[C@H]3C)OC(=O)c1cccnc1)OC2(C)C InChI=1S/C39H41NO11/c1-22-20-28(48-36(45)27-18-13-19-40-21-27)31(49-34(43)25-14-9-7-10-15-25)38(6)33(50-35(44)26-16-11-8-12-17-26)30(46-23(2)41)29-32(47-24(3)42)39(22,38)51-37(29,4)5/h7-19,21-22,28-33H,20H2,1-6H3/t22-,28+,29-,30+,31+,32-,33+,38+,39-/m1/s1 699.27 10887010 50221853 CHEMBL411882 BXGC0020316 HEVEAFLAVONE C33H24O10 NXPAGAZHSWSUFJ-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)OC)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-25(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-21(20)34)27-13-23(36)31-22(35)11-19(40-2)12-29(31)42-27/h4-15,34-35,38H,1-3H3 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 580.14 15559724 CHEMBL1208904 BXGC0020317 1,2-Dimethylnaphthalene C12H12 QNLZIZAQLLYXTC-UHFFFAOYSA-N Cc1ccc2c(c1C)cccc2 InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3 1,2-dimethylnaphthalene 156.09 11317 50159280 CHEMBL382541 BXGC0020318 n.a C21H27NO3 GDWBXDLUQZIGKG-DXUNKFAKSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3C(=O)N(C2)C)C InChI=1S/C21H27NO3/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16-19(25)22(2)11-21(15,16)10-17(24)18(14)20/h7-9,14-18,24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17+,18+,20-,21+/m0/s1 341.2 BXGC0020319 4',5-Dihydroxy-3',8-dimethoxy-7-(beta-D-glucopyranosyloxy)flavone C23H24O12 XXUHDKDDHQURGH-PUIBNRJISA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2OC)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(21(32-2)22(17)33-13)34-23-20(30)19(29)18(28)16(8-24)35-23/h3-7,16,18-20,23-25,27-30H,8H2,1-2H3/t16-,18-,19+,20-,23-/m1/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 14825846 BXGC0020320 flemiphilippinin C C26H26O6 QGXIIQMVACEMFG-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C InChI=1S/C26H26O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)22(28)21-23(29)18(13-31-25(17)21)15-7-9-19(27)20(12-15)30-5/h6-7,9-13,27-28H,8H2,1-5H3 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 434.17 5317360 BXGC0020321 Methoxy Aucuparin C15H16O3 FZELAUWRSAKWRF-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1ccccc1 InChI=1S/C15H16O3/c1-16-13-9-12(11-7-5-4-6-8-11)10-14(17-2)15(13)18-3/h4-10H,1-3H3 1,2,3-trimethoxy-5-phenylbenzene 244.11 46186838 CHEMBL1080123 BXGC0020322 Pomolic Acid C30H48O4 ZZTYPLSBNNGEIS-OPAXANQDSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 382831 50241553 CHEMBL486986 BXGC0020323 Glaucolide L C21H28O8 PHZVXWDOWQSRIQ-IFTCQUJZSA-N OCC1=C2[C@H](C[C@H](C)[C@H](CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)OC(=O)C)OC(=O)C(=C)C InChI=1S/C21H28O8/c1-10(2)19(24)27-15-8-11(3)14(26-12(4)23)6-7-21(5)18(29-21)17-16(15)13(9-22)20(25)28-17/h11,14-15,17-18,22H,1,6-9H2,2-5H3/t11-,14-,15-,17-,18+,21+/m0/s1 408.18 11711225 CHEMBL465154 BXGC0020324 Caribine C19H22N2O3 YZJARFWVCIXVDT-DVORTUFPSA-N OC1CN2[C@@H]3C1=C[C@@H]1CCCN[C@@H]1[C@H]3c1c(C2)cc2c(c1)OCO2 InChI=1S/C19H22N2O3/c22-14-8-21-7-11-5-15-16(24-9-23-15)6-12(11)17-18-10(2-1-3-20-18)4-13(14)19(17)21/h4-6,10,14,17-20,22H,1-3,7-9H2/t10-,14?,17+,18-,19+/m0/s1 326.16 441590 BXGC0020325 4,6-Diene-1beta,14-dihydroxyeudesma-3-one C15H22O3 ARYHWGXGRJYLNK-HUUCEWRRSA-N OCC1=C2C=C(CC[C@]2([C@@H](CC1=O)O)C)C(C)C InChI=1S/C15H22O3/c1-9(2)10-4-5-15(3)12(6-10)11(8-16)13(17)7-14(15)18/h6,9,14,16,18H,4-5,7-8H2,1-3H3/t14-,15-/m1/s1 250.16 50901153 50335582 CHEMBL1651035 BXGC0020326 (+)-3-Methylcyclohexanone C7H12O UJBOOUHRTQVGRU-ZCFIWIBFSA-N C[C@@H]1CCCC(=O)C1 InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m1/s1 (3R)-3-methylcyclohexan-1-one 112.09 83384 BXGC0020327 6,7-dihydroxy-indan-4-carbaldehyde C10H10O3 BVKKHPBKRVEHGR-UHFFFAOYSA-N O=Cc1cc(O)c(c2c1CCC2)O InChI=1S/C10H10O3/c11-5-6-4-9(12)10(13)8-3-1-2-7(6)8/h4-5,12-13H,1-3H2 6,7-dihydroxy-2,3-dihydro-1H-indene-4-carbaldehyde 178.06 24901150 BXGC0020328 stigmasterol glucoside C35H58O6 VWDLOXMZIGUBKM-AUGXRQBFSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/ (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 574.42 6602508 50357395 CHEMBL447335 BXGC0020329 n.a C39H56N4O10 HJVHZZPUOWTUMD-ARZJAYRVSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C39H56N4O10/c1-22(44)51-33-32(23-11-14-30(46)50-21-23)38(3)18-16-26-27(39(38)34(33)53-39)13-12-24-20-25(15-17-37(24,26)2)52-31(47)10-6-4-5-9-29(45)43-28(35(48)49)8-7-19-42-36(40)41/h11,14,21,24-28,32-34H,4-10,12-13,15-20H2,1-3H3,(H,43,45)(H,48,49 740.4 BXGC0020330 cyclooctanone C8H14O IIRFCWANHMSDCG-UHFFFAOYSA-N O=C1CCCCCCC1 InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2 cyclooctanone 126.1 10403 50028793 CHEMBL18737 BXGC0020331 Chasmanine C25H41NO6 DBODJJZRZFZBBD-UHFFFAOYSA-N COCC12CCC(C34C2C(OC)C(C3N(C1)CC)C1(C2C4CC(C2O)C(C1)OC)O)OC InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3 451.29 165283 BXGC0020332 n.a C16H24N2O2 AWGSAGNWUZDEOT-XJKCOSOUSA-N OC[C@H]1C[C@H](CN2[C@]1(C)CCCC2)c1cccc(n1)O InChI=1S/C16H24N2O2/c1-16-7-2-3-8-18(16)10-12(9-13(16)11-19)14-5-4-6-15(20)17-14/h4-6,12-13,19H,2-3,7-11H2,1H3,(H,17,20)/t12-,13-,16-/m1/s1 276.18 BXGC0020333 isoepitaondiol C27H40O3 LRMHPGVONLYGQD-LQAZUCIASA-N Oc1cc2C[C@H]3[C@@](Oc2c(c1)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20+,21+,22-,25-,26+,27+/m0/s1 412.3 23428103 BXGC0020334 Hederagonic acid C30H46O4 WCXZTKJFWJFMJG-AOIBKUJJSA-N OC[C@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26-,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 470.34 12310388 50346614 CHEMBL1797141 BXGC0020335 2,4,7-Trimethoxy-9,10-Dihydrophenanthren-3-Ol C17H18O4 JVPHMEDOWQXNDP-UHFFFAOYSA-N COc1ccc2c(c1)CCc1c2c(OC)c(c(c1)OC)O InChI=1S/C17H18O4/c1-19-12-6-7-13-10(8-12)4-5-11-9-14(20-2)16(18)17(21-3)15(11)13/h6-9,18H,4-5H2,1-3H3 2,4,7-trimethoxy-9,10-dihydrophenanthren-3-ol 286.12 24762424 CHEMBL400004 BXGC0020336 crinamine C17H19NO4 YGPRSGKVLATIHT-SPOWBLRKSA-N CO[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17-/m0/s1 301.13 73620 CHEMBL516991 BXGC0020337 1,2-diferuloyl-sn-glycerol C23H24O9 WNKCXGPZQKICLI-WDQMDIHESA-N OC[C@H](OC(=O)/C=C/c1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-14-17(13-24)32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3/b9-5+,10-6+/t17-/m0/s1 [(2S)-3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 444.14 76967301 BXGC0020338 Calyxin L C35H34O8 WVMXLWIYDSSCRW-KBYRMXMQSA-N COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(cc1)O)O[C@H](C[C@H]2C[C@H](CCc1ccc(cc1)O)O)c1ccc(cc1)O InChI=1S/C35H34O8/c1-42-32-20-30(41)33-24(18-28(39)14-6-21-2-10-25(36)11-3-21)19-31(23-8-15-27(38)16-9-23)43-35(33)34(32)29(40)17-7-22-4-12-26(37)13-5-22/h2-5,7-13,15-17,20,24,28,31,36-39,41H,6,14,18-19H2,1H3/b17-7+/t24-,28+,31-/m1/s1 (E)-1-[(2R,4R)-5-hydroxy-4-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 582.23 10722001 CHEMBL448657 BXGC0020339 5,7-Dihydroxy-6,8,2',3'-tetramethoxyflavone C19H18O8 DSNICWRJCXGVEE-UHFFFAOYSA-N COc1c(OC)cccc1c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O InChI=1S/C19H18O8/c1-23-11-7-5-6-9(16(11)24-2)12-8-10(20)13-14(21)18(25-3)15(22)19(26-4)17(13)27-12/h5-8,21-22H,1-4H3 2-(2,3-dimethoxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one 374.1 5316833 BXGC0020340 9,10-anthraquinone 2-carboxylic acid C15H8O4 ASDLSKCKYGVMAI-UHFFFAOYSA-N O=C1c2cc(ccc2C(=O)c2c1cccc2)C(=O)O InChI=1S/C15H8O4/c16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13/h1-7H,(H,18,19) 9,10-dioxoanthracene-2-carboxylic acid 252.04 67030 50312647 CHEMBL455581 BXGC0020341 n.a C25H44N2O UCNIUVSOJLHWRM-IDHAOPCBSA-N OC[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1[C@H](N(C)C)C)CC=C1[C@]3(C)CC[C@@H](C1)N(C)C InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19+,20-,21-,22+,23+,24+,25+/m1/s1 388.35 BXGC0020342 n.a C29H46O2 KBNLDLGROQKYEQ-XFPNZXGSSA-N CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C29H46O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-22,24H,8-17H2,1-7H3/t19-,20+,21-,22+,24+,26+,27-,28+,29+/m0/s1 426.35 BXGC0020343 n.a C32H40O13 NKZHPGOWVWDIJW-AUDXBFFCSA-N COC(=O)[C@@H]([C@H]1C(C)(C)O[C@]2([C@]1(C)[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]3([C@@H](C1=C)[C@H](O2)C(=O)O[C@H]3c1ccoc1)C)C)OC(=O)C InChI=1S/C32H40O13/c1-14-19-22-28(37)43-25(18-11-12-39-13-18)30(19,7)26(42-17(4)35)21(40-15(2)33)20(14)31(8)24(23(27(36)38-10)41-16(3)34)29(5,6)45-32(31,9)44-22/h11-13,19-26H,1H2,2-10H3/t19-,20-,21+,22-,23+,24-,25-,26-,30+,31+,32-/m0/s1 632.25 BXGC0020344 Icosa-5,8,11,14-Tetraynoic Acid C20H24O2 MGLDCXPLYOWQRP-UHFFFAOYSA-N CCCCCC#CCC#CCC#CCC#CCCCC(=O)O InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22) icosa-5,8,11,14-tetraynoic acid 296.18 1780 31752 CHEMBL458328 BXGC0020345 n.a C20H21NO5 FCZORVXRVVKVLF-SZNDQCEHSA-N COc1c(OC)ccc2c1C[C@@H]1c3c2c2OCOc2cc3CCN1(=O)C InChI=1S/C20H21NO5/c1-21(22)7-6-11-8-16-20(26-10-25-16)18-12-4-5-15(23-2)19(24-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3/t14-,21+/m1/s1 355.14 BXGC0020346 n.a C20H32O4 NMAKPYRBEIRSSB-QXUJUKQOSA-N OC[C@]1(C)CCC[C@@H]2C1=CC(=O)[C@@H]([C@@]2(C)CC[C@H](CC(=O)O)C)C InChI=1S/C20H32O4/c1-13(10-18(23)24)7-9-20(4)14(2)17(22)11-16-15(20)6-5-8-19(16,3)12-21/h11,13-15,21H,5-10,12H2,1-4H3,(H,23,24)/t13-,14+,15-,19+,20-/m1/s1 336.23 BXGC0020347 n.a C24H22O14 MANYEARKZBQLSB-JAUKUMGQSA-N O=C([C@H](O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O InChI=1S/C24H22O14/c1-8(35-24-20(31)18(29)19(30)21(38-24)22(32)33)23(34)36-10-5-13(27)17-14(28)7-15(37-16(17)6-10)9-2-3-11(25)12(26)4-9/h2-8,18-21,24-27,29-31H,1H3,(H,32,33)/t8-,18-,19-,20+,21-,24+/m1/s1 534.1 BXGC0020348 Cholestane-3Beta,5Alpha,6Beta,7Beta-Tetrol C27H48O4 XOUZTYUNBKJPDT-HTYANLOZSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27+/m1/s1 (3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol 436.36 56678658 CHEMBL1825079 BXGC0020349 Rugosin D C82H58O52 LELFYNPFJFAEND-YLVKXZTISA-N Oc1cc(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)cc(O)c(c4O)O)O)O)c(c(c1O)O)Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O) InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-6 1874.19 16129626 CHEMBL454004 BXGC0020350 cardiospermin C11H17NO7 MQTLCYHUTVTHFO-MPVQUNCYSA-N OCC(=C)[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C#N InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8-,9+,10-,11-/m1/s1 (2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile 275.1 179647 BXGC0020351 1-(2-Acetoxyethyl)-3,6-diazahomoadamantan-9-one oxime C13H21N3O3 AJPFDLSTNHSVQG-UHFFFAOYSA-N ON=C1C2CN3CC1(CCOC(=O)C)CN(C2)CC3 InChI=1S/C13H21N3O3/c1-10(17)19-5-2-13-8-15-3-4-16(9-13)7-11(6-15)12(13)14-18/h11,18H,2-9H2,1H3 267.16 551906 BXGC0020352 Capitasterone C29H44O7 GGAHWMQNGYKGTF-OIFRWYPSSA-N CCC1CC(OC(=O)C1C)C([C@H]1CCC2([C@]1(C)CCC1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C InChI=1S/C29H44O7/c1-6-16-11-24(36-25(33)15(16)2)28(5,34)23-8-10-29(35)18-12-20(30)19-13-21(31)22(32)14-26(19,3)17(18)7-9-27(23,29)4/h12,15-17,19,21-24,31-32,34-35H,6-11,13-14H2,1-5H3/t15?,16?,17?,19-,21+,22-,23-,24?,26+,27+,28?,29?/m0/s1 4-ethyl-6-[1-hydroxy-1-[(2S,3R,5R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one 504.31 5315676 BXGC0020353 n.a C12H22O11 DLRVVLDZNNYCBX-NLKBMFIHSA-N OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5+,6-,7-,8-,9+,10-,11-,12-/m1/s1 342.12 BXGC0020354 2-Methyl cardol C22H34O2 IZGYQWUVUWZOPQ-AFJQJTPPSA-N CCC/C=C\C/C=C\CCCCCCCc1cc(O)c(c(c1)O)C InChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h5-6,8-9,17-18,23-24H,3-4,7,10-16H2,1-2H3/b6-5-,9-8- 2-methyl-5-[(8Z,11Z)-pentadeca-8,11-dienyl]benzene-1,3-diol 330.26 5319544 CHEMBL470555 BXGC0020355 Fomepizole C4H6N2 RIKMMFOAQPJVMX-UHFFFAOYSA-N Cc1c[nH]nc1 InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) 4-methyl-1H-pyrazole 82.05 3406 DB01213 4PZ CHEMBL1308 BXGC0020356 n.a C21H20O7 JHGBGRLHQJNGPN-GOSISDBHSA-N COc1c2C[C@@H](O)C(Oc2cc2c1cc(c(=O)o2)c1ccc(cc1O)O)(C)C InChI=1S/C21H20O7/c1-21(2)18(24)8-14-17(28-21)9-16-13(19(14)26-3)7-12(20(25)27-16)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-24H,8H2,1-3H3/t18-/m1/s1 384.12 BXGC0020357 n.a C32H28O8 CFZAANHRVVSLNX-LSDHHAIUSA-N COc1cc(OC)c2c(c1)c(c1ccc3c(c1O)C(=O)c1c(C3=O)cc(cc1O)C)c1c(c2O)[C@@H](C)O[C@H](C1)C InChI=1S/C32H28O8/c1-13-8-21-26(22(33)9-13)32(37)28-18(29(21)34)7-6-17(30(28)35)25-19-10-14(2)40-15(3)24(19)31(36)27-20(25)11-16(38-4)12-23(27)39-5/h6-9,11-12,14-15,33,35-36H,10H2,1-5H3/t14-,15+/m0/s1 540.18 BXGC0020358 n.a C25H48O11S HOQXGLDIGCGUGA-RWVWRCSYSA-M CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](COS(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C25H48O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)33-16-19(26)17-34-25-24(30)23(29)22(28)20(36-25)18-35-37(31)32/h19-20,22-26,28-30H,2-18H2,1H3,(H,31,32)/p-1/t19-,20+,22+,23-,24+,25-/m0/s1 555.28 BXGC0020359 veratryl alcohol C9H12O3 OEGPRYNGFWGMMV-UHFFFAOYSA-N COc1cc(CO)ccc1OC InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3 (3,4-dimethoxyphenyl)methanol 168.08 7118 VOH BXGC0020360 picroside II C23H28O13 AKNILCMFRRDTEY-MRFBWRKESA-N OC[C@H]1O[C@@H](OC2OC=CC3C2C2(CO)OC2C3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10?,13-,14?,15-,16+,17-,18?,19?,21?,22+,23?/m1/s1 [1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxy-3-methoxybenzoate 512.15 9849283 BXGC0020361 n.a C20H28O3 GQRAZEJOXPGRMJ-IBGZPJMESA-N O[C@H](C(O)(C)C)CCc1c(C)ccc2c1cc(O)c(c2)C(C)C InChI=1S/C20H28O3/c1-12(2)16-10-14-7-6-13(3)15(17(14)11-18(16)21)8-9-19(22)20(4,5)23/h6-7,10-12,19,21-23H,8-9H2,1-5H3/t19-/m0/s1 316.2 BXGC0020362 Nortanshinone C17H12O4 YUFZXVOYNSJPSJ-UHFFFAOYSA-N O=C1c2c3CCCC(=O)c3ccc2c2c(C1=O)c(C)co2 InChI=1S/C17H12O4/c1-8-7-21-17-11-6-5-9-10(3-2-4-12(9)18)14(11)16(20)15(19)13(8)17/h5-7H,2-4H2,1H3 1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6,10,11-trione 280.07 10062187 BXGC0020363 n.a C53H86O33S3 YOKKWAMWHXWVML-FJJOPCRESA-N CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](C)O[C@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3[C@@H](OC[C@H]([C@@H]3O)OS(=O)(=O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]3C4=CC[C@]4([C@@]3(C)CC[C@@H]4C(=O)C)C)C)O[C@@H]([C@H]2 InChI=1S/C53H86O33S3/c1-21(54)23-11-15-53(7)25-9-10-30-50(3,4)31(13-14-51(30,5)24(25)12-16-52(23,53)6)81-48-43(35(59)29(18-75-48)86-89(70,71)72)85-49-44(84-45-36(60)32(56)26(55)17-74-45)37(61)40(22(2)78-49)82-47-39(63)42(34(58)28(80-47)20-77-88(67,68)69)8 [(3R,4R,5R,6S)-6-[[(3S,5R,8S,10S,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl) 1346.42 10920380 BXGC0020364 Nuezhengalaside C18H28O9 SDKGJLREAMABGO-BSXPSEOHSA-N CCCC1/C(=C\C)/C(OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C18H28O9/c1-4-6-10-9(5-2)17(25-8-11(10)16(23)24-3)27-18-15(22)14(21)13(20)12(7-19)26-18/h5,8,10,12-15,17-22H,4,6-7H2,1-3H3/b9-5+/t10?,12-,13+,14+,15+,17?,18+/m1/s1 methyl (5E)-5-ethylidene-4-propyl-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 388.17 11968803 BXGC0020365 Ruvoside C30H46O9 RUXOGPGQKCWGOH-BGEHYGTQSA-N CO[C@H]1[C@H](O)[C@H](OC2CC[C@]3([C@@H](C2)CCC2C3CCC3([C@]2(O)CCC3C2=CC(=O)OC2)C)CO)O[C@H]([C@@H]1O)C InChI=1S/C30H46O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,16,18-22,24-27,31,33-35H,4-11,13-15H2,1-3H3/t16-,18+,19?,20?,21?,22?,24-,25-,26+,27-,28?,29+,30-/m0/s1 3-[(5R,10R,14S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 550.31 6325934 BXGC0020366 withanolide D C28H38O6 SASUFNRGCZMRFD-LYOLWDNZSA-N CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2C3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28?/m0/s1 470.27 53477765 BXGC0020367 alnuside B C24H30O9 KQQLSXWIDDTWRR-RABNCREUSA-N O=C(C[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCc1ccc(c(c1)O)O)CCc1ccc(cc1)O InChI=1S/C24H30O9/c25-16-6-1-14(2-7-16)3-8-17(26)12-18(9-4-15-5-10-19(27)20(28)11-15)33-24-23(31)22(30)21(29)13-32-24/h1-2,5-7,10-11,18,21-25,27-31H,3-4,8-9,12-13H2/t18-,21+,22-,23+,24-/m0/s1 (5S)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one 462.19 11684063 CHEMBL598970 BXGC0020368 Gambogic Acid C38H44O8 GEZHEQNLKAOMCA-RRZNCOCZSA-N CC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38- 628.3 9852185 50366237 CHEMBL555017 BXGC0020369 (-)-(7S,8S,7'r,8'r)-4'-Dihydroxy-3,4,3',5'-Tetramethoxy-7,7'-Epoxylignan C22H28O6 AGYZMBXYRZJNNA-AHIIRKPMSA-N COc1cc(ccc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3/t12-,13+,21-,22+/m0/s1 4-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 388.19 76317427 CHEMBL3105538 BXGC0020370 Orthosiphol X C36H42O10 ADVJBOBFOAHJLA-KXWDHPLKSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C36H42O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(39)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1 [(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3-acetyloxy-4-benzoyloxy-7-ethenyl-5,8a,9-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] benzoate 634.28 10054823 CHEMBL445290 BXGC0020371 (4S)-4a,5,6,7,8,8abeta,9,9a-Octahydro-4beta-hydroxy-9abeta-methoxy-3,4abeta,5beta-trimethylnaphtho[2,3-b]furan-2(4H)-one C16H24O4 UTOHVMLCPJSXEB-XZQAYTDWSA-N CO[C@]12OC(=O)C(=C2[C@H]([C@]2([C@@H](C1)CCC[C@@H]2C)C)O)C InChI=1S/C16H24O4/c1-9-6-5-7-11-8-16(19-4)12(10(2)14(18)20-16)13(17)15(9,11)3/h9,11,13,17H,5-8H2,1-4H3/t9-,11+,13+,15+,16-/m0/s1 (4S,4aR,5S,8aR,9aS)-4-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one 280.17 101033348 BXGC0020372 Manool oxide C20H34O IGGWKHQYMAJOHK-UHFFFAOYSA-N C=CC1(C)CCC2C(O1)(C)CCC1C2(C)CCCC1(C)C InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3 3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene 290.26 518574 BXGC0020373 3-O-Beta-D-Xylopyranosylperiplogenin C28H42O9 PJCAANBWOIEGPP-RWQXGAIOSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C28H42O9/c1-25-7-3-16(37-24-23(32)22(31)20(29)14-36-24)12-27(25,33)9-5-19-18(25)4-8-26(2)17(6-10-28(19,26)34)15-11-21(30)35-13-15/h11,16-20,22-24,29,31-34H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26+,27-,28-/m0/s1 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 522.28 44445802 CHEMBL249248 BXGC0020374 Cynarinin A C15H20O6 PJJGBCYNFZEDCI-JOKGWGHTSA-N OC[C@@]1(O)C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2[C@H](C)C(=O)C1 InChI=1S/C15H20O6/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h7-8,10-13,16,18,20H,1,3-5H2,2H3/t7-,8+,10+,11+,12-,13-,15+/m1/s1 (3R,3aR,4S,6aR,9S,9aR,9bR)-3,4-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione 296.13 11289450 BXGC0020375 KushenolX C25H28O7 ZJRPDIPXWGIHRB-MLDBLENXSA-N CC(=CCC(C(=C)C)Cc1c(O)cc(c2c1O[C@H]([C@H](C2=O)O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,23,25-29,31H,3,6,9H2,1-2,4H3/t14?,23-,25-/m0/s1 (2S,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 440.18 101000465 BXGC0020376 Cyclamiretin A C47H76O17 MKOLINYFCYHLHC-AIZXFEFNSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H76O17/c1-22-30(51)33(54)36(57)39(60-22)64-37-34(55)31(52)23(18-48)61-40(37)62-24-19-58-38(35(56)32(24)53)63-29-10-11-43(5)25(41(29,2)3)8-12-44(6)26(43)9-13-47-27-16-42(4,20-49)14-15-46(27,21-59-47)28(50)17-45(44,47)7/h20,22-40,48,50-57H,8-19, 912.51 44419686 CHEMBL374093 BXGC0020377 n.a C32H50O4 IOIMKKFMGZPICM-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)cc(cc2CCCCCCCCCCC)O InChI=1S/C32H50O4/c1-3-5-7-9-11-13-15-17-19-21-25-23-26(33)24-28-29(25)32(36)31(35)27(30(28)34)22-20-18-16-14-12-10-8-6-4-2/h23-24,33,35H,3-22H2,1-2H3 498.37 CHEMBL463077 BXGC0020378 Corytuberine C19H21NO4 WHFUDAOCYRYAKQ-LBPRGKRZSA-N COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1 (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol 327.15 160500 50197838 CHEMBL227965 BXGC0020379 (1R,2S,4S,8R)-p-Menthane-1,2,8,9-tetrol C10H20O4 QEFNQQRVZDFDIJ-QEYWKRMJSA-N OC[C@@]([C@H]1CC[C@@]([C@H](C1)O)(C)O)(O)C InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9+,10-/m0/s1 (1R,2S,4S)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 204.14 92467559 BXGC0020380 2,6-dimethyl-2-heptenal C9H16O YXVDCUSVRUNXEM-RMKNXTFCSA-N O=C/C(=C/CCC(C)C)/C InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h6-8H,4-5H2,1-3H3/b9-6+ (E)-2,6-dimethylhept-2-enal 140.12 5352222 BXGC0020381 N-Phenylpropionamide C9H11NO ZTHRQJQJODGZHV-UHFFFAOYSA-N CCC(=Nc1ccccc1)O InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11) N-phenylpropanamide 149.08 12107 CHEMBL1870645 BXGC0020382 sinigrin C10H17NO9S2.K QKFAFSGJTMHRRY-ICSBZGNSSA-M C=CC/C(=N\OS(=O)(=O)[O-])/SC1OC(CO)C(C(C1O)O)O.[K+] InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+; potassium;[(E)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate 358.03 23671158 BXGC0020383 (-)-Machilusin C21H24O5 HSMDOSKNXLVXIP-KNRKYQCFSA-N COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20+,21+/m1/s1 5-[(2S,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 356.16 45268387 CHEMBL559937 BXGC0020384 n.a C19H21NO4 QWLVWKQNMLEYTB-HNNXBMFYSA-N COc1cc(ccc1O)C[C@@H]1N(C)CCc2c1cc1OCOc1c2 InChI=1S/C19H21NO4/c1-20-6-5-13-9-18-19(24-11-23-18)10-14(13)15(20)7-12-3-4-16(21)17(8-12)22-2/h3-4,8-10,15,21H,5-7,11H2,1-2H3/t15-/m0/s1 327.15 BXGC0020385 atraric acid C10H12O4 UUQHKWMIDYRWHH-UHFFFAOYSA-N COC(=O)c1c(C)cc(c(c1O)C)O InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3 methyl 2,4-dihydroxy-3,6-dimethylbenzoate 196.07 78435 CHEMBL508287 BXGC0020386 Corysamine C20H16NO4 YESPQCLKTIRGLU-UHFFFAOYSA-N Cc1c2[n+](CCc3c2cc2OCOc2c3)cc2c1ccc1c2OCO1 InChI=1S/C20H16NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-8H,4-5,9-10H2,1H3/q+1 334.11 147329 CHEMBL3558290 BXGC0020387 (20S)-3beta-[2-O,3-O-Bis(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]-20,29-dihydroxydammara-24-ene-21-oic acid 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C60H100O28 AXMGBHSOSKCMBD-QNEGUESWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C60H100O28/c1-24(2)10-9-16-60(78,55(77)88-53-48(43(73)38(68)30(21-62)82-53)86-52-46(76)42(72)37(67)29(20-61)81-52)28-13-18-58(7)27(28)11-12-33-56(5)17-15-34(57(6,23-64)32(56)14-19-59(33,58)8)84-54-49(87-51-45(75)41(71)36(66)26(4)80-51)47(39(69)31 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S)-2-hydroxy-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6S)-3, 1268.64 46845012 BXGC0020388 TaxuspineB C35H42O10 RWMXWLFXARITCC-CRMVJMMESA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)/C/2=C/[C@H](OC(=O)C)[C@H]3C(C(=C(C)[C@H](C3)OC(=O)C)[C@H](C(=O)[C@@]1(C)C2)O)(C)C InChI=1S/C35H42O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29,32,40H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28-,29-,32+,35-/m0/s1 622.28 5321744 CHEMBL339942 BXGC0020389 n.a C46H87NO9 YZFYXQFXFONLCR-DSFCUWQCSA-N CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-14-12-10-8-6-4-2/h24,26,32,34,38-44,46,48-53H,3-23,25,27-31,33,35-37H2,1-2H3,(H,47,54)/b26 (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]tetracosanamide 797.64 16757500 CHEMBL230869 BXGC0020390 5-[(3R,3As,6S,6As)-3-(1,3-Benzodioxol-5-Yl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-1,3-Benzodioxole C20H18O6 PEYUIKBAABKQKQ-FQZPYLGXSA-N C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m1/s1 5-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole 354.11 11869417 CHEMBL1572261 BXGC0020391 n.a C15H24O FRMCCTDTYSRUBE-AIUMHDJVSA-N C=C1CC[C@H]2[C@@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15-/m0/s1 220.18 BXGC0020392 Apigenin 7-O-glucoside C21H20O10 KMOUJOKENFFTPU-NFRVFMFJSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16?,18-,19+,20?,21-/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 44257792 BXGC0020393 Viniferol B C56H42O12 VOANMQWFRWOKSM-GTYIJXNISA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2c3[C@@H]1[C@@H](c1ccc(cc1)O)c1c(O)cc(cc1[C@H]1c3c(cc2O)O[C@@H]1c1ccc(cc1)O)O InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-2 906.27 101110191 BXGC0020394 negundoside C23H28O12 RFCSGMIUBXUYSE-VQIZJOCYSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1ccc(cc1)O InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12-,14+,15-,16+,17-,18+,21+,22-,23+/m1/s1 (1S,4aS,7S,7aS)-1-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 496.16 16655052 CHEMBL239350 BXGC0020395 dihydroartemisinic acid C15H24O2 JYGAZEJXUVDYHI-DGTMBMJNSA-M [O-]C(=O)[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1 (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate 235.17 25245484 BXGC0020396 dihydroartemisinic acid C15H24O2 JYGAZEJXUVDYHI-DGTMBMJNSA-N OC(=O)[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11-,12+,13+,14+/m1/s1 (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid 236.18 11020893 BXGC0020397 citralva C10H15N HLCSDJLATUNSSI-JXMROGBWSA-N N#C/C=C(/CCC=C(C)C)\C InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+ (2E)-3,7-dimethylocta-2,6-dienenitrile 149.12 1551246 BXGC0020398 Kushenol O C27H30O13 YKLQOTMQENGJJX-MDTXFADZSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1OC(CO[C@@H]2OC[C@H]([C@@H](C2O)O)O)[C@H]([C@@H](C1O)O)O InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19?,21+,22-,23+,24?,25?,26+,27-/m1/s1 3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 562.17 44257224 BXGC0020399 zeaxanthin dipalmitate C72H116O4 XACHQDDXHDTRLX-XLVVAOPESA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)\C)\C)/C)/C)C InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51- [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate 1044.89 5281250 CHEMBL2359253 BXGC0020400 n.a C27H38O5 STBAMMXQHOOUEO-MCXADFBZSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C(=O)C=C3[C@]([C@H]1C(=O)C2)(C)CC[C@@H](C3)O)C InChI=1S/C27H38O5/c1-14-5-8-27(31-13-14)15(2)23-21(32-27)11-18-22-19(29)10-16-9-17(28)6-7-25(16,3)24(22)20(30)12-26(18,23)4/h10,14-15,17-18,21-24,28H,5-9,11-13H2,1-4H3/t14-,15-,17-,18-,21-,22+,23-,24-,25-,26-,27+/m0/s1 442.27 BXGC0020401 Mollisacacidin C15H14O6 OFZBQQUVMQGHDJ-QLFBSQMISA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2O)O)c1ccc(c(c1)O)O InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m1/s1 (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7-triol 290.08 164762 BXGC0020402 4-Methylisopulegone C11H18O MIZDPYBNDZVDLH-UHFFFAOYSA-N CC1CCC(C(=O)C1)(C)C(=C)C InChI=1S/C11H18O/c1-8(2)11(4)6-5-9(3)7-10(11)12/h9H,1,5-7H2,2-4H3 2,5-dimethyl-2-prop-1-en-2-ylcyclohexan-1-one 166.14 579671 BXGC0020403 n.a C30H30O8 XZUWIBKUNURJFV-KTJRIKHPSA-N O=C1O[C@H]2[C@H](C1=C)[C@H](O)C[C@@H]1C3=C(C(=O)C(=C)[C@@H]23)[C@]2(CC1)C(=O)C[C@@H]1[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC1=C)O InChI=1S/C30H30O8/c1-10-7-16(31)20-13(4)29(36)38-27(20)23-15(10)9-18(33)30(23)6-5-14-8-17(32)19-12(3)28(35)37-26(19)21-11(2)25(34)24(30)22(14)21/h14-17,19-21,23,26-27,31-32H,1-9H2/t14-,15+,16-,17-,19-,20-,21-,23+,26+,27+,30-/m1/s1 518.19 BXGC0020404 n.a C26H34O11 AHYOMNWKYGMYMB-RHNUQNPOSA-N OC[C@H]1Cc2cc(OC)c(cc2[C@@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)OC)O)O InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21-,22+,23+,24-,25+,26-/m1/s1 522.21 BXGC0020405 (1'r,2's)-Candenatenin D C16H20O3 KFMVODFIRJNHQI-TWZSPHTKSA-N CO[C@H]1CC(=O)CC[C@@]1(O)C/C=C/c1ccccc1 InChI=1S/C16H20O3/c1-19-15-12-14(17)9-11-16(15,18)10-5-8-13-6-3-2-4-7-13/h2-8,15,18H,9-12H2,1H3/b8-5+/t15-,16-/m0/s1 (3S,4R)-4-hydroxy-3-methoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexan-1-one 260.14 44254878 CHEMBL1080237 BXGC0020406 n.a C27H24O18 LLENXGNWVNSBQG-SASJIJFGSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23+,27+/m1/s1 636.1 BXGC0020407 n.a C52H76O12 ZYYNEJWFGGVJQZ-BTHPXIEHSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@H](C(O)(C)C)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@H](C(O)(C)C)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)\C)\C InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-1 892.53 BXGC0020408 n.a C20H18O11 HSBPTANNLNRKFF-NVPQOEHLSA-N Oc1ccc(cc1)c1oc2c(O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)c(O)cc(c2c(=O)c1O)O InChI=1S/C20H18O11/c21-8-3-1-7(2-4-8)17-15(27)14(26)12-9(22)5-10(23)18(19(12)30-17)31-20-16(28)13(25)11(24)6-29-20/h1-5,11,13,16,20-25,27-28H,6H2/t11-,13+,16-,20+/m0/s1 434.08 BXGC0020409 STYRAXLIGNOLIDE F C27H34O11 AEMJDNJKSCBKRL-ZYKRCLGOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@H]2COC(=O)[C@H]2Cc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O11/c1-33-18-6-4-15(11-20(18)34-2)9-17-16(13-36-26(17)32)8-14-5-7-19(21(10-14)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22-,23-,24+,25-,27-/m1/s1 (3S,4S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 534.21 11330069 CHEMBL488098 BXGC0020410 (1R,2S,5S)-3-Azabicyclo[3.1.0]Hexane-2-Carboxylic Acid C6H9NO2 JBDOTWVUXVXVDR-WDCZJNDASA-N OC(=O)[C@H]1NC[C@@H]2[C@H]1C2 InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/m1/s1 (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid 127.06 11073435 50357218 CHEMBL1311694 BXGC0020411 Sapindoside E C80H130O42 KQZCLLYCIUQNDV-FSRFTBLVSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]3[C@@H](O)[C@@H](O[C@H]4C(OC[C@@H]([C@@H]4O)O)OC(=O)[C@@]45CCC(CC5C5=CCC6[C@@](C5(CC4)C)(C)CCC4[C@]6(C)CC[C@@H]([C@]4(C)CO)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H InChI=1S/C80H130O42/c1-28-42(86)51(95)56(100)65(110-28)108-25-37-49(93)53(97)64(121-68-57(101)52(96)48(92)36(21-81)113-68)73(114-37)115-38-26-109-67(55(99)50(38)94)118-61-44(88)30(3)112-70(59(61)103)120-63-47(91)35(85)24-107-72(63)122-74(104)80-18-16-75(4 [(3R,4S,5S)-3-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]o 1762.8 11968921 BXGC0020412 Methyl Protocatechuate C8H8O4 CUFLZUDASVUNOE-UHFFFAOYSA-N COC(=O)c1ccc(c(c1)O)O InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3 methyl 3,4-dihydroxybenzoate 168.04 287064 50242283 CHEMBL486027 BXGC0020413 Primulagenin A C30H50O3 YHGVYECWZWIVJC-TVZJSHMMSA-N OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,27-,28+,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol 458.38 10004345 CHEMBL496854 BXGC0020414 2BETA,3BETA,4BETA,TRIHYDROXYCELARBICO C33H38O11 VUXZIMAQBPJZQB-YIBJYTJTSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@@]2([C@@]([C@H]1O)(C)O)OC3(C)C)OC(=O)C InChI=1S/C33H38O11/c1-18(34)40-24-25(36)32(6,39)33-26(41-19(2)35)22(30(3,4)44-33)17-23(42-28(37)20-13-9-7-10-14-20)31(33,5)27(24)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25+,26-,27+,31-,32+,33-/m1/s1 610.24 46239957 CHEMBL1076610 BXGC0020415 homoaerothionin C25H28Br4N4O8 UXPNMQCEVMBCIR-KXTAGPOFSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCCCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O InChI=1S/C25H28Br4N4O8/c1-38-18-12(26)8-24(20(34)16(18)28)10-14(32-40-24)22(36)30-6-4-3-5-7-31-23(37)15-11-25(41-33-15)9-13(27)19(39-2)17(29)21(25)35/h8-9,20-21,34-35H,3-7,10-11H2,1-2H3,(H,30,36)(H,31,37)/t20-,21-,24+,25+/m0/s1 (5S,6R)-7,9-dibromo-N-[5-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide 827.86 100315 CHEMBL229679 BXGC0020416 (S)-1,7-Bis(4-hydroxyphenyl)-5-(beta-D-xylopyranosyloxy)-3-heptanone C24H30O8 GTGWRSYHHGXYAS-QOXFPCGXSA-N Oc1ccc(cc1)CCC(=O)C[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCc1ccc(cc1)O InChI=1S/C24H30O8/c25-17-7-1-15(2-8-17)5-11-19(27)13-20(12-6-16-3-9-18(26)10-4-16)32-24-23(30)22(29)21(28)14-31-24/h1-4,7-10,20-26,28-30H,5-6,11-14H2/t20-,21+,22-,23+,24-/m0/s1 446.19 10599483 CHEMBL2346809 BXGC0020417 8-hydroxyoctanoic acid C8H16O3 KDMSVYIHKLZKET-UHFFFAOYSA-N OCCCCCCCC(=O)O InChI=1S/C8H16O3/c9-7-5-3-1-2-4-6-8(10)11/h9H,1-7H2,(H,10,11) 8-hydroxyoctanoic acid 160.11 69820 BXGC0020418 selagin C16H12O7 UGPOBASOHYMNAK-UHFFFAOYSA-N COc1cc(cc(c1O)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromen-4-one 316.06 11267045 BXGC0020419 2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile C10H8N2O2 KJLUDHCNWCIINR-UHFFFAOYSA-N N#CCC1C(=Nc2c1c(O)ccc2)O InChI=1S/C10H8N2O2/c11-5-4-6-9-7(12-10(6)14)2-1-3-8(9)13/h1-3,6,13H,4H2,(H,12,14) 2-(4-hydroxy-2-oxo-1,3-dihydroindol-3-yl)acetonitrile 188.06 5316720 BXGC0020420 Asperosid C57H94O26 YHKROSUJLZTZDS-IOLWVCCESA-N OC[C@H]1O[C@@H](OC2CCC3(C(=CCC4C3CCC3(C4CC4C3[C@H](C)[C@@](O4)(O)CCC(CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C InChI=1S/C57H94O26/c1-21(20-73-50-42(67)40(65)37(62)32(18-58)78-50)10-15-57(72)22(2)34-31(83-57)17-30-28-9-8-26-16-27(11-13-55(26,6)29(28)12-14-56(30,34)7)77-54-49(82-52-44(69)39(64)36(61)24(4)75-52)46(71)48(33(19-59)79-54)81-53-45(70)41(66)47(25(5)76-53) 1194.6 3085030 BXGC0020421 n.a C26H30O5 OXHMSAWRYKJSJR-HXUWFJFHSA-N CC(=CCc1c(C)ccc(c1O)[C@H]1COc2c(C1=O)c(O)cc(c2CC=C(C)C)O)C InChI=1S/C26H30O5/c1-14(2)6-9-17-16(5)8-11-18(24(17)29)20-13-31-26-19(10-7-15(3)4)21(27)12-22(28)23(26)25(20)30/h6-8,11-12,20,27-29H,9-10,13H2,1-5H3/t20-/m1/s1 422.21 BXGC0020422 rhyncophylline C22H28N2O4 DAXYUDFNWXHGBE-MFQWOJHHSA-N CO/C=C(/[C@H]1CC2N(C[C@@H]1CC)CCC12C(=Nc2c1cccc2)O)\C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13-/t14-,15-,19?,22?/m0/s1 methyl (Z)-2-[(6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 384.2 5318653 BXGC0020423 n.a C17H21NO2 WPUIZWXOSDVQJU-MUJYYYPQSA-N CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)C(=C)c1ccccc1 InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/t14-,15+,16- 271.16 BXGC0020424 Alpha-Methylcubebin C21H22O6 UUUXPUGZNDRYSV-GCKMJXCFSA-N CO[C@@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21+/m0/s1 5-[[(2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole 370.14 44575384 50259857 CHEMBL520915 BXGC0020425 Rossicaside C35H46O20 DPXFZCPIRZCXRV-QBIRKTHWSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C35H46O20/c1-14-30(54-35-27(46)25(44)24(43)21(12-36)51-35)26(45)28(47)34(50-14)55-32-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)31(32)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+, [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 786.26 13916145 CHEMBL459779 BXGC0020426 n.a C24H40N2 FXXHLWMDAHXVCT-WXHPONQSSA-N CN([C@H]1CC[C@]2([C@@H](C1)CC=C1[C@H]2CC[C@]23[C@@H]1CC[C@@H]3[C@H](N(C2)C)C)C)C InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h7,16-18,20-22H,6,8-15H2,1-5H3/t16-,17-,18+,20-,21-,22-,23+,24+/m1/s1 356.32 BXGC0020427 Onopordopicrin C19H24O6 NOZAJYKZMCFNFG-DGKKXOEVSA-N OC/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C\CC1)/C)OC(=O)C(=C)CO InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5-,14-8+/t15-,16+,17+/m0/s1 [(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate 348.16 6440861 50433442 CHEMBL522604 BXGC0020428 dodoviscin D C27H32O9 RYRNVVMPKVKDKR-IBGZPJMESA-N COc1c(oc2c(c1=O)c(O)c(c(c2)O)OC)c1cc(CC=C(C)C)c(c(c1)C[C@@H](C(O)(C)C)O)O InChI=1S/C27H32O9/c1-13(2)7-8-14-9-16(10-15(21(14)30)11-19(29)27(3,4)33)24-26(35-6)23(32)20-18(36-24)12-17(28)25(34-5)22(20)31/h7,9-10,12,19,28-31,33H,8,11H2,1-6H3/t19-/m0/s1 2-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3,6-dimethoxychromen-4-one 500.2 57409965 CHEMBL2037150 BXGC0020429 n.a C27H38O12 HQCSSBYQDUJZEE-TYEUQHTQSA-N OC[C@H]1O[C@@H](OCCC[C@@H]2[C@@]3(C)C[C@@H]([C@@H]4[C@@]2(C)C[C@H](OC4=O)c2cocc2)O[C@@H]3C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H38O12/c1-26-9-14(13-6-8-35-12-13)38-23(32)18(26)15-10-27(2,22(37-15)24(33)34-3)17(26)5-4-7-36-25-21(31)20(30)19(29)16(11-28)39-25/h6,8,12,14-22,25,28-31H,4-5,7,9-11H2,1-3H3/t14-,15-,16+,17-,18-,19+,20-,21+,22+,25+,26-,27+/m0/s1 554.24 10053384 BXGC0020430 (13R)-1alpha,2alpha-Dihydroxypimara-8(14),15-diene-7-one C20H30O3 ZVJVFQCJNCHKKA-KEPBYGSZSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)C(=O)C[C@@H]1[C@]2(C)[C@@H](O)[C@@H](O)CC1(C)C InChI=1S/C20H30O3/c1-6-19(4)8-7-13-12(10-19)14(21)9-16-18(2,3)11-15(22)17(23)20(13,16)5/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16-,17-,19-,20+/m0/s1 (3S,4R,4aS,4bR,7R,10aS)-7-ethenyl-3,4-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one 318.22 11645408 CHEMBL463714 BXGC0020431 n.a C39H52O12 OQQLWHSEFACXNN-IYKBFMEFSA-N COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C39H52O12/c1-37-13-10-24(18-23(37)6-7-27-26(37)11-14-38(2)25(12-15-39(27,38)46)22-17-32(42)48-19-22)50-36-35(45)34(44)33(43)30(51-36)20-49-31(41)9-5-21-4-8-28(40)29(16-21)47-3/h4-5,8-9,16-17,23-27,30,33-36,40,43-46H,6-7,10-15,18-20H2,1-3H3/t23-,2 712.35 BXGC0020432 Benzoylgomisin Q C30H36O8 UNXPYROOCYNIMG-BEBVGNHOSA-N COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)CC([C@@]([C@@H]2Oc1ccccc1)(C)O)C InChI=1S/C30H36O8/c1-17-14-18-15-21(32-3)25(34-5)27(36-7)23(18)24-20(16-22(33-4)26(35-6)28(24)37-8)29(30(17,2)31)38-19-12-10-9-11-13-19/h9-13,15-17,29,31H,14H2,1-8H3/t17?,29-,30-/m1/s1 524.24 6326195 BXGC0020433 Canthoside C C18H26O12 OWKFGCITOQSEDP-FQXXIRCGSA-N COc1cc(ccc1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O12/c1-26-10-4-8(2-3-9(10)20)29-16-14(23)13(22)12(21)11(30-16)5-27-17-15(24)18(25,6-19)7-28-17/h2-4,11-17,19-25H,5-7H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3-methoxyphenoxy)oxane-3,4,5-triol 434.14 10003020 BXGC0020434 Gracillin C46H76O17 BCTFDXRPOLFBDM-GSUQJNDGSA-N OCC1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3CC)O[C@@]3(C)CC[C@H](CO3)C)C)C2)C)C([C@H]([C@@H]1O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O InChI=1S/C46H76O17/c1-7-26-29(63-46(6)15-10-21(2)20-56-46)17-28-25-9-8-23-16-24(11-13-44(23,4)27(25)12-14-45(26,28)5)58-43-40(62-41-37(54)35(52)32(49)22(3)57-41)39(34(51)31(19-48)60-43)61-42-38(55)36(53)33(50)30(18-47)59-42/h8,21-22,24-43,47-55H,7,9-20H2, (2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihy 900.51 52931453 BXGC0020435 n.a C26H32O9 BMCRLPQAFRMIIT-YJZIZMJISA-N O=C1C[C@H](O)[C@@]2([C@H](C(O1)(C)C)C(=O)[C@@H]([C@@]1([C@@H]2CC[C@@]2([C@@]31O[C@H]3C(=O)O[C@H]2c1ccoc1)C)C)O)C InChI=1S/C26H32O9/c1-22(2)17-16(29)18(30)25(5)13(24(17,4)14(27)10-15(28)34-22)6-8-23(3)19(12-7-9-32-11-12)33-21(31)20-26(23,25)35-20/h7,9,11,13-14,17-20,27,30H,6,8,10H2,1-5H3/t13-,14+,17+,18+,19+,20+,23+,24-,25+,26+/m1/s1 488.2 BXGC0020436 rubiarbonone F C30H46O5 AFMHRCRCZJKBKZ-LPYXLCIUSA-N O[C@H]1C[C@@H]2[C@](C3=CC[C@]4([C@@]([C@H]13)(C)CC[C@@]1([C@@H]4[C@H](O)C[C@H]1C(C)C)C(=O)O)C)(C)CCC(=O)C2(C)C InChI=1S/C30H46O5/c1-16(2)18-14-20(32)24-29(7)11-8-17-23(28(29,6)12-13-30(18,24)25(34)35)19(31)15-21-26(3,4)22(33)9-10-27(17,21)5/h8,16,18-21,23-24,31-32H,9-15H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,23-,24+,27+,28-,29+,30+/m0/s1 (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 486.33 10939859 BXGC0020437 EC-1-1 C19H18O6 CGEORJKFOZSMEZ-WXPXUSHHSA-N Oc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C19H18O6/c20-14-3-1-10(5-15(14)21)18-12-7-23-19(13(12)8-22-18)11-2-4-16-17(6-11)25-9-24-16/h1-6,12-13,18-21H,7-9H2/t12-,13-,18+,19-/m0/s1 4-[(3S,3aR,6R,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol 342.11 46917405 CHEMBL3527427 BXGC0020438 (S)-(+)-2-Pentanol C5H12O JYVLIDXNZAXMDK-YFKPBYRVSA-N CCC[C@@H](O)C InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1 (2S)-pentan-2-ol 88.09 2724896 BXGC0020439 Lubiminol C15H26O2 LOLOOEMMLLRJKC-ZSAUSMIDSA-N OC[C@H]1C[C@@H](O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C InChI=1S/C15H26O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h11-14,16-17H,1,4-9H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1 (3R,5S,6R,8S,10S)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-8-ol 238.19 10376937 BXGC0020440 1alpha-hydroxy-9-deoxycacalol C15H18O2 ZRWPAGVTPFFNTL-UFBFGSQYSA-N C[C@H]1CC[C@@H](c2c1c(C)c1c(c2)occ1C)O InChI=1S/C15H18O2/c1-8-4-5-12(16)11-6-13-15(9(2)7-17-13)10(3)14(8)11/h6-8,12,16H,4-5H2,1-3H3/t8-,12-/m0/s1 (5S,8S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-8-ol 230.13 23627125 CHEMBL400521 BXGC0020441 3-Methoxy-3',5'-diprenyl-4',5,7-trihydroxyflavone C26H28O6 OABSCYOEXNPPTI-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(CC=C(C)C)c(c(c1)CC=C(C)C)O InChI=1S/C26H28O6/c1-14(2)6-8-16-10-18(11-17(23(16)29)9-7-15(3)4)25-26(31-5)24(30)22-20(28)12-19(27)13-21(22)32-25/h6-7,10-13,27-29H,8-9H2,1-5H3 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one 436.19 70683923 CHEMBL2037155 BXGC0020442 3-METHYLUNDECANE C12H26 HTZWVZNRDDOFEI-UHFFFAOYSA-N CCCCCCCCC(CC)C InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3 3-methylundecane 170.2 13845 BXGC0020443 Butylidene dihydrophthalide C12H14O2 HYBKZIMAEUOFDE-FLIBITNWSA-N CCC/C=C/1\OC(=O)C2=CC=CCC12 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,7-9H,2-3,6H2,1H3/b11-8- (3Z)-3-butylidene-3a,4-dihydro-2-benzofuran-1-one 190.1 91752777 BXGC0020444 n.a C30H44O4 RIARKSMMKCXBML-SLMNGXHASA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC2=C3[C@](CC[C@@]12C)(C)[C@@H]1OC(=O)[C@](C3)(C1)C)C)C InChI=1S/C30H44O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7-8,20-23,31-32H,9-17H2,1-6H3/t20-,21-,22+,23-,25-,26-,27+,28-,29-,30-/m1/s1 468.32 BXGC0020445 n.a C15H20O3 NGUGLLPTHUYIGI-CKRUZVNXSA-N O=C1[C@@H]2[C@@H](C2(C)C)[C@@]2([C@@]3(C1=O)O[C@H]3CC[C@H]2C)C InChI=1S/C15H20O3/c1-7-5-6-8-15(18-8)12(17)10(16)9-11(13(9,2)3)14(7,15)4/h7-9,11H,5-6H2,1-4H3/t7-,8+,9-,11+,14-,15-/m1/s1 248.14 BXGC0020446 tracheloside C27H34O12 LWYAMIUSVGPFKS-CGLYQLBNSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1 (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 550.21 169511 CHEMBL4210495 BXGC0020447 Oxyphyllacinol C20H26O3 DHUCMVAZNHOIPY-UHFFFAOYSA-N COc1cc(CCC(CCCCc2ccccc2)O)ccc1O InChI=1S/C20H26O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,18,21-22H,5-6,9-11,13H2,1H3 4-(3-hydroxy-7-phenylheptyl)-2-methoxyphenol 314.19 5320349 BXGC0020448 Muricatetrocin B C35H64O7 YPSCFXUHUJPNHJ-BKTYXTENSA-N CCCCCCCCCCCC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@@H](O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31+,32+,33-,34-/m0/s1 (2S)-4-[(2R)-2-hydroxy-9-[(2S,5S)-5-[(1S,4R,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one 596.47 11387806 BXGC0020449 jatropholone B C20H24O2 BMHPRIPRPDSKRK-OMXAPOSASA-N C[C@@H]1Cc2c(C1=O)c1C(=C)CC[C@@H]3[C@H](c1c(c2O)C)C3(C)C InChI=1S/C20H24O2/c1-9-6-7-13-17(20(13,4)5)15-11(3)19(22)12-8-10(2)18(21)16(12)14(9)15/h10,13,17,22H,1,6-8H2,2-5H3/t10-,13-,17-/m1/s1 296.18 46881275 CHEMBL1087305 BXGC0020450 n.a C18H16O4 ZXAWXFOFNZHBCH-NSCUHMNNSA-N OC/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1O)OC InChI=1S/C18H16O4/c1-21-14-5-6-15(16(20)11-14)18-10-13-9-12(3-2-8-19)4-7-17(13)22-18/h2-7,9-11,19-20H,8H2,1H3/b3-2+ 296.1 BXGC0020451 6-Dehydrogingerdione C17H22O4 FZWNRFAUDBWSKY-QNQPVOBRSA-N CCCCCC(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,19-20H,3-6H2,1-2H3/b9-7+,15-12- (1E,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one 290.15 22321203 CHEMBL555195 BXGC0020452 n.a C21H38O10 WYZMMUAUJZZQCB-SKSCYRIKSA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@@H]2[C@@](C)(O)CC[C@@H]3O)CO)C(O)(C)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3/t10-,11+,12+,13-,14+,15+,16-,17+,18+,20+,21+/m1/s1 450.25 BXGC0020453 Isopulegol C10H18O ZYTMANIQRDEHIO-GUBZILKMSA-N C[C@H]1CC[C@H]([C@H](C1)O)C(=C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m0/s1 (1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol 154.14 11126484 BXGC0020454 n.a C29H50O2 PYKGGRDIMOOZKF-PKCZXNRQSA-N CC[C@@H](C(O)(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O2/c1-7-20(27(3,4)31)9-8-19(2)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,5)26(23)15-17-29(24,25)6/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,28+,29-/m1/s1 430.38 BXGC0020455 berkeleyacetal B C26H30O9 XZKVBCSVEVIEBX-YJCISAIBSA-N COC(=O)[C@@]12C(=O)[C@H](C)O[C@H]3[C@@H]1[C@@](C)(C[C@@H]1[C@]2(C)CC=C2C(=CC(=O)OC2(C)C)[C@@]21OC2)C(=O)O3 InChI=1S/C26H30O9/c1-12-18(28)26(21(30)31-6)17-19(33-12)34-20(29)23(17,4)10-15-24(26,5)8-7-13-14(25(15)11-32-25)9-16(27)35-22(13,2)3/h7,9,12,15,17,19H,8,10-11H2,1-6H3/t12-,15+,17+,19+,23+,24-,25-,26-/m0/s1 486.19 24179626 CHEMBL252921 BXGC0020456 n.a C37H59NO11 SGYGAUUUPXBOSA-MAADWBOLSA-N CC[C@H](C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@H]2[C@@]([C@H]1[C@@H](C3)O)(O)[C@@H](OC(=O)[C@](CC)(O)C)[C@@H]([C@H]1[C@H]2CN2C[C@@H](C)CC[C@@H]2[C@@]1(C)O)O)C)C InChI=1S/C37H59NO11/c1-8-19(4)30(41)47-25-12-13-32(5)23-14-22(39)28-35(32,49-37(23,25)46)15-21-20-17-38-16-18(3)10-11-24(38)34(7,44)26(20)27(40)29(36(21,28)45)48-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24+,25-,26+,27+,2 693.41 BXGC0020457 Epi-beta-Santalene C15H24 PGBNIHXXFQBCPU-QLFBSQMISA-N CC(=CCC[C@@]1(C)[C@H]2CC[C@@H](C1=C)C2)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15-/m1/s1 (1R,3S,4S)-3-methyl-2-methylidene-3-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane 204.19 11106484 BXGC0020458 n.a C12H20N2O2 IUZCDJYHMMWBBE-SECBINFHSA-N CC[C@H](c1cnc(c(=O)n1O)CC(C)C)C InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3/t9-/m1/s1 6-[(2R)-butan-2-yl]-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one 224.15 28125532 BXGC0020459 (Z)-non-2-en-4-yne C9H14 VSLJPTWFNWRVBG-HYXAFXHYSA-N CCCCC#C/C=C\C InChI=1S/C9H14/c1-3-5-7-9-8-6-4-2/h3,5H,4,6,8H2,1-2H3/b5-3- (Z)-non-2-en-4-yne 122.11 5367386 BXGC0020460 chloroacetic acid C2H3ClO2 FOCAUTSVDIKZOP-UHFFFAOYSA-N OC(=O)CCl InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5) 2-chloroacetic acid 93.98 300 R3W CHEMBL14090 BXGC0020461 n.a C30H34N2O19 ATSKDYKYMQVTGH-FIQIUYQZSA-L OC[C@H]1OC(Oc2cc3C[C@H]([N+](=CC=C4C[C@H](NC(=C4)C(=O)[O-])C(=O)[O-])c3cc2[O-])C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47 (2S,4E)-4-[2-[(2S)-2-carboxylato-5-[(3R,4S,5S,6R)-3-[(3R,4S,5S,6S)-6-carboxylato-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridin-1-ium-2,6-dicarboxyla 724.16 BXGC0020462 Lycofawcine C18H29NO4 ZHMNKOPAHVBXQW-HCXPVWKYSA-N CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](C[C@]34[C@@H]1CCCN4CCC[C@]23O)C InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/t11-,13+,14+,15+,16+,17-,18-/m0/s1 323.21 5462444 BXGC0020463 (1S)-1alpha-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4,7alpha-dicarboxylic acid 4-beta-D-glucopyranosyl 7-methyl ester C23H34O16 QBDNAUYUWVKDHB-HNMQKENPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](CC3)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H34O16/c1-34-19(32)8-3-2-7-9(20(33)38-22-17(30)15(28)13(26)10(4-24)36-22)6-35-21(12(7)8)39-23-18(31)16(29)14(27)11(5-25)37-23/h6-8,10-18,21-31H,2-5H2,1H3/t7-,8+,10-,11-,12+,13-,14-,15+,16+,17-,18-,21+,22+,23+/m1/s1 7-O-methyl 4-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate 566.18 101673970 BXGC0020464 Notoginsenoside Fa C59H100O27 HERICYNRBVMDFO-WVYXDZFESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-52-47(76)42(71)40(69)31(82-52)23-78-50-46(75)41(70)37(66)28(19-60)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-53-48(43(72)38(67)29(20-61)80-53)85-54-49(44(73)39(68)30(21- (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 1240.65 44592853 CHEMBL447915 BXGC0020465 Celapanine C30H35NO10 MHXMEJIEIHJTGN-WINUZCLVSA-N CC(=O)O[C@@H]1[C@@H]2C(OC(=O)c3ccoc3)[C@]3([C@@]([C@H]1OC(=O)c1cccnc1)(C)[C@H](CCC3C)OC(=O)C)OC2(C)C InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24?,25-,29-,30+/m0/s1 569.23 6324907 BXGC0020466 n.a C54H92O22 OAVBVTWZPVHNDR-YCOXYIHQSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)36(60)28(21-56)72-48)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(75-47-43(67)39(63)35(59)27(20-55)71-47)41(65)37(61)29(73-49)22-69-46-42(66)38(62)34(58)24( 1092.61 BXGC0020467 2-Hydroxy-5-methoxy-3-pentadecenyl benzoquinone C22H34O4 MNVVQRHSKMPYJZ-UHFFFAOYSA-N CC=CCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3-4,17,24H,5-16H2,1-2H3 2-hydroxy-5-methoxy-3-pentadec-13-enylcyclohexa-2,5-diene-1,4-dione 362.25 6325371 BXGC0020468 Filifolin C16H14O7 UZQWHZRLSLEWHW-LBPRGKRZSA-N COc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O InChI=1S/C16H14O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-4,6,12,17-18,20-21H,5H2,1H3/t12-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-2,3-dihydrochromen-4-one 318.07 90477819 BXGC0020469 n.a C21H22O5 DDLGTXKGHBSIRU-GBESFXJTSA-N COc1c2c(O[C@@H]([C@H]([C@H]2O)O)c2ccccc2)cc2c1C=CC(O2)(C)C InChI=1S/C21H22O5/c1-21(2)10-9-13-14(26-21)11-15-16(20(13)24-3)17(22)18(23)19(25-15)12-7-5-4-6-8-12/h4-11,17-19,22-23H,1-3H3/t17-,18-,19+/m0/s1 (6S,7S,8R)-5-methoxy-2,2-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[3,2-g]chromene-6,7-diol 354.15 11100309 BXGC0020470 ginsenoside Rg5 C42H70O12 NJUXRKMKOFXMRX-RNCAKNGISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C/CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+/t23-,24-,25-,26-,27+ (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 766.49 11550001 CHEMBL400244 BXGC0020471 3-Beta-Hydroxy-8,24-Diene-Tirucallic Acid C30H48O3 NBSBUIQBEPROBM-VGYIVZNUSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)O)C InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25-,28+,29-,30+/m0/s1 (2S)-2-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid 456.36 90644334 50019158 CHEMBL3289098 BXGC0020472 n.a C37H60O11 FRLGNHGNKSPOGU-SKRNURLDSA-N CC(=O)O[C@@H]1[C@H](O)[C@H]([C@]2([C@@]1(C)[C@H]1CC[C@@H]3[C@]4([C@@]1(C4)C[C@@H]2O)CC[C@@H](C3(C)C)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)C)[C@@]1(C)CC[C@H](O1)C(O)(C)C InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,33+ 680.41 BXGC0020473 Roxburghine B C31H32N4O2 SHKMVIVFLHPOSB-TVRWTGHXSA-N COC(=O)C1=CN2CCc3c([C@]2([C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1 InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31-/m1/s1 492.25 442115 BXGC0020474 Indaconitine C34H47NO10 PHDZNMWTZQPAEW-SIWQESNRSA-N COCC12CN(CC)[C@H]3C4([C@@H]2C(OC)C3[C@@]2([C@@H]3[C@H]4C[C@@](C3OC(=O)c3ccccc3)(C(C2)OC)O)OC(=O)C)C(CC1O)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21?,22?,23?,24-,25?,26?,27-,28-,29?,31?,32+,33- 629.32 20573 BXGC0020475 n.a C20H21NO5 VUKPRDVYZZFSQO-MGPUTAFESA-N COc1cc2c(cc1OC)C[C@@]1(N([C@H]2Cc2c1cc1c(c2)OCO1)C)O InChI=1S/C20H21NO5/c1-21-15-4-11-5-18-19(26-10-25-18)8-14(11)20(21,22)9-12-6-16(23-2)17(24-3)7-13(12)15/h5-8,15,22H,4,9-10H2,1-3H3/t15-,20+/m0/s1 355.14 10948236 BXGC0020476 Nodifloretin C16H12O7 OZVBXGBZPZBKJO-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)O InChI=1S/C16H12O7/c1-22-12-4-7(2-3-8(12)17)11-5-9(18)14-13(23-11)6-10(19)15(20)16(14)21/h2-6,17,19-21H,1H3 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 316.06 5320181 BXGC0020477 n.a C41H62O14 DTMJARJUCFBMFR-SEMTUGJKSA-N O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@@]2([C@@H]1[C@@]1(C)CC[C@@H](C([C@H]1CC2)(C)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O[C@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)O)O)C)C)C(=O)O InChI=1S/C41H62O14/c1-36(2)23-8-11-41(7)31(21(42)16-19-20-17-38(4,35(50)51)13-12-37(20,3)14-15-40(19,41)6)39(23,5)10-9-24(36)53-34-30(27(46)26(45)29(54-34)32(48)49)55-33-28(47)25(44)22(43)18-52-33/h16,20,22-31,33-34,43-47H,8-15,17-18H2,1-7H3,(H,48,49)(H,5 778.41 BXGC0020478 n.a C34H32O11 ZJIBDVBTKQSZQZ-PYHGYAPTSA-N OC[C@@H]1O[C@@H](Oc2cc(O)cc(c2)[C@@H]2[C@H](Oc3c2cc(/C=C/c2cc(O)cc(c2)O)cc3)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29-,30+,31-,32-,33+,34+/m0/s1 616.19 BXGC0020479 n.a C22H24O5 NZANVYUIDHOMEY-BKGPBQDESA-N O=C1C[C@@H](OC2=C1[C@]1(O)[C@@H]3C([C@@]2(C)C(=O)[C@@]1(C)OC3)(C)C)c1ccccc1 InChI=1S/C22H24O5/c1-19(2)15-11-26-21(4)18(24)20(19,3)17-16(22(15,21)25)13(23)10-14(27-17)12-8-6-5-7-9-12/h5-9,14-15,25H,10-11H2,1-4H3/t14-,15+,20-,21-,22-/m1/s1 368.16 BXGC0020480 (2E,6E)-3,7-Dimethyl-2,6-octadiene-1,8-diol 8-[[(1S)-1alpha-(beta-D-glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydro-7alpha-hydroxy-7beta-methylcyclopenta[c]pyran]-4-carboxylate]1-[[(1S)-1alpha-(beta-D-glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahy C42H60O20 SKDWMQKCQZLAJV-XPBCPRNJSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@H](C3)O)C(=O)OC/C=C(/CC/C=C(/COC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H60O20/c1-18(9-11-55-36(52)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40)6-5-7-19(2)15-56-37(53)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41/h7,9,16-17,21-22,25-35,38-41,43-51,54H,3 [(2E,6E)-8-[(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethylocta-2,6-dienyl] (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S, 884.37 101006166 BXGC0020481 Manshurienine B C22H19NO9 BMZVZDXTSLWMHR-MAEOEUOPSA-N OC[C@H]1O[C@@H](Oc2cccc3c2cc2N=C(c4c2c3c2OCOc2c4)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H19NO9/c24-6-14-17(25)18(26)19(27)22(32-14)31-12-3-1-2-8-9(12)4-11-15-10(21(28)23-11)5-13-20(16(8)15)30-7-29-13/h1-5,14,17-19,22,24-27H,6-7H2,(H,23,28)/t14-,17-,18+,19-,22-/m1/s1 441.11 46232738 50306911 CHEMBL601640 BXGC0020482 n.a C20H20O14 MANZFHVJGHCTOA-MYOZJNGHSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1O)Oc1c(ccc(c1O)O)C(=O)O InChI=1S/C20H20O14/c21-8-2-1-7(18(29)30)17(13(8)25)34-20-16(28)15(27)14(26)11(33-20)5-32-19(31)6-3-9(22)12(24)10(23)4-6/h1-4,11,14-16,20-28H,5H2,(H,29,30)/t11-,14-,15+,16-,20+/m1/s1 484.09 BXGC0020483 n.a C16H24O3 QYBYAPRLUIGWLI-DSRCVFDASA-N O=C1OCC2=C[C@@H]3[C@](O1)(CC[C@H]([C@@H]3CC2)C)C(C)C InChI=1S/C16H24O3/c1-10(2)16-7-6-11(3)13-5-4-12(8-14(13)16)9-18-15(17)19-16/h8,10-11,13-14H,4-7,9H2,1-3H3/t11-,13+,14+,16+/m1/s1 264.17 BXGC0020484 Dioseptemloside B C33H54O9 SSKCHMMXHKDIIN-UKKYYBBRSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]([C@H]2[C@@H]([C@H](CCC(C)C)O)C)(C)C(=O)C[C@H]2[C@H]3CC=C3[C@]2(C)CC[C@@H](C3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H54O9/c1-16(2)6-9-23(36)17(3)27-24(41-31-30(40)29(39)28(38)25(15-34)42-31)13-22-20-8-7-18-12-19(35)10-11-32(18,4)21(20)14-26(37)33(22,27)5/h7,16-17,19-25,27-31,34-36,38-40H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25-,27+,28-,29+,30-,31-,32 (3S,8R,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one 594.38 24861913 BXGC0020485 n.a C45H38O18 QZNRDKYJASOYMZ-BLBVDZAISA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H, (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 866.21 442689 BXGC0020486 Sarmentosine C18H21NO3 RUXALYXWBMBHLF-FCXRPNKRSA-N O=C(N1CCCC1)/C=C/CC/C=C/c1ccc2c(c1)OCO2 InChI=1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3-4,7-10,13H,1-2,5-6,11-12,14H2/b7-3+,8-4+ (2E,6E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhepta-2,6-dien-1-one 299.15 10935441 CHEMBL2205105 BXGC0020487 (2R)-3-oxo-2-phenylbutanenitrile C10H9NO KHNWFTMUBKJWRZ-SNVBAGLBSA-N N#C[C@@H](c1ccccc1)C(=O)C InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3/t10-/m1/s1 (2R)-3-oxo-2-phenylbutanenitrile 159.07 700649 BXGC0020488 22-O-acetyl-21-O-(4'-O-angeloyl)-beta-d-fucopyranosyl theasapogenol B C30H50O5 AYDKOFQQBHRXEW-AAUPIIFFSA-N OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 (3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol 490.37 185465 CHEMBL487606 BXGC0020489 Staminol B C38H44O12 KQYKGHUFWNNIAY-FRZINCLTSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)C)[C@H](C([C@@H]3C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)O)(C)C)OC(=O)C InChI=1S/C38H44O12/c1-8-24-27(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(41)38(29,46)34(44)37(24,7)45)35(4,5)30(48-21(3)40)28(47-20(2)39)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37-,38- [(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-3-ethenyl-2,10,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 11802781 BXGC0020490 11-Hexadecenoic acid C16H30O2 JGMYDQCXGIMHLL-WAYWQWQTSA-N CCCC/C=C\CCCCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18)/b6-5- (Z)-hexadec-11-enoic acid 254.22 5312414 BXGC0020491 n.a C20H22O7 ZZSOKNNVDKKSDE-FASAQXTFSA-N COc1cc(ccc1O)C[C@H]1COC(=O)[C@@H]1[C@@H](c1ccc(c(c1)OC)O)O InChI=1S/C20H22O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18-19,21-23H,7,10H2,1-2H3/t13-,18-,19+/m0/s1 374.14 BXGC0020492 flexinine C16H17NO4 WWSZBGJLESQTHB-DMHMKPBJSA-N O[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c(C3)cc2c(c1)OCO2 InChI=1S/C16H17NO4/c18-10-5-13-16(15-14(10)21-15)1-2-17(13)6-8-3-11-12(4-9(8)16)20-7-19-11/h3-4,10,13-15,18H,1-2,5-7H2/t10-,13-,14+,15+,16+/m1/s1 287.12 398936 CHEMBL1997786 BXGC0020493 n.a C20H26O2 UUMQFSDKOLOWTH-AZUAARDMSA-N O=C1C[C@H]2C(C)(C)CC=C[C@@]2(c2c1cc(C(C)C)c(c2)O)C InChI=1S/C20H26O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h6,8-10,12,18,21H,7,11H2,1-5H3/t18-,20+/m0/s1 298.19 BXGC0020494 N-Demethylthalistyline C40H46N2O8 NUOHHDAPZZRIHO-JYUUXGOASA-N COc1ccc(cc1Oc1ccc(cc1)CC1N(C)CCc2c1cc1OCOc1c2OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2OC)OC InChI=1S/C40H46N2O8/c1-41-17-15-28-30(22-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)43-3)19-32-29-21-35(44-4)39(47-7)37(45-5)27(29)14-16-42(32)2/h8-13,20-22,31-32H,14-19,23H2,1-7H3/t31?,32-/m0/s1 9-methoxy-5-[[4-[2-methoxy-5-[[(1S)-5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline 682.33 5316527 BXGC0020495 n.a C35H42O8 IKFKEJSONUWRCD-QOTKLJOVSA-N CCO[C@@H]1[C@@H]2C[C@@H]3[C@]4([C@H]1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=CC(O4)(C)C)[C@@](C2=O)(C/C=C(\C=O)/C)OC3(C)C InChI=1S/C35H42O8/c1-9-40-30-22-16-23-33(7,8)43-34(31(22)39,15-12-19(4)17-36)35(23)25(30)27(38)24-26(37)20-13-14-32(5,6)41-28(20)21(29(24)42-35)11-10-18(2)3/h10,12-14,17,22-23,25,30,37H,9,11,15-16H2,1-8H3/b19-12-/t22-,23-,25-,30+,34-,35-/m0/s1 590.29 BXGC0020496 1beta,11alpha-Bis(4-hydroxyphenyl)-2alpha-[2alpha-(4-hydroxyphenyl)-3beta-[3-(beta-D-glucopyranosyloxy)-5-hydroxyphenyl]-6-hydroxy-2,3-dihydrobenzofuran-4-yl]-3-hydroxy-5,6beta-[(S)-2-(4-hydroxyphenyl)-1-oxaethane-1,2-diyl]-1,2,11,11abeta-tetrahydro-6H-di C62H52O17 LBHGUSIUQVPOKJ-OWYPFLQCSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)[C@@H]2[C@H](Oc3c2c(cc(c3)O)[C@@H]2c3c(O)cc4c5c3[C@@H]([C@H]2c2ccc(cc2)O)[C@@H](c2ccc(cc2)O)c2c([C@@H]5[C@H](O4)c3ccc(cc3)O)cc(cc2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C62H52O17/c63-25-45-57(73)58(74)59(75)62(79-45)76-38-18-30(17-35(68)19-38)48-50-40(21-37(70)23-43(50)77-60(48)28-5-13-33(66)14-6-28)51-47(27-3-11-32(65)12-4-27)55-46(26-1-9-31(64)10-2-26)49-39(20-36(69)22-41(49)71)52-54-44(24-42(72)53(51)56(54)55 1068.32 21606279 BXGC0020497 paeoniflorigenone C17H18O6 BANPEMKDTXIFRE-ZFYGYWFXSA-N O=C(c1ccccc1)OC[C@@H]1C2O[C@@]3([C@](O2)(CC1C(=O)C3)O)C InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11?,12-,15?,16-,17+/m0/s1 318.11 51136471 BXGC0020498 Sikokianin A C31H24O10 QOPUSVUZHPIYER-GERHYJQASA-N COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30-,31-/m1/s1 (2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 556.14 21636083 BXGC0020499 2-(3,4-Dihydroxyphenyl)-3-[[2-O-[2-O-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]-alpha-L-arabinopyranosyl]-beta-D-galactopyranosyl]oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one C35H34O19 FBBKXUQEUJYJAW-LXUWXYTASA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C35H34O19/c36-11-23-27(46)29(48)33(54-34-32(26(45)21(43)12-49-34)52-24(44)6-2-13-1-4-16(38)18(40)7-13)35(51-23)53-31-28(47)25-20(42)9-15(37)10-22(25)50-30(31)14-3-5-17(39)19(41)8-14/h1-10,21,23,26-27,29,32-43,45-46,48H,11-12H2/b6-2+/t21-,23+,26-, [(2S,3R,4S,5S)-2-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 758.17 21579173 BXGC0020500 Swertiamaroside C16H22O10 HEYZWPRKKUGDCR-MQADLURCSA-N C=C[C@H]1[C@@H](OC=C2C1(O)CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16?/m0/s1 (3S,4R)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one 374.12 114700 BXGC0020501 n.a C58H94O27 OPQUPAIXWBVUBV-SXLDJNFLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)( InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-61)13-14-57(31,23-78-58)32(63)16-56(55,58)6)54(29,4)10-9-33(52)83-50-45(85-49-44(74)40(70)36(66)26(18-60)80-49)38(68)28(21-77-50)82-51-46(84-48-42(72)34(64)24(62)19-75-48)41(71)37(67)27(81-5 1222.6 BXGC0020502 n.a C22H28O6 YPPQLGPCXICENU-NAPRVIBBSA-N CO/C(=C\C)/C(=O)[C@@H]1OC2=C(C(=C1C)C)C(=C([C@H](O2)C(=O)/C(=C/C)/OC)C)C InChI=1S/C22H28O6/c1-9-15(25-7)18(23)20-13(5)11(3)17-12(4)14(6)21(28-22(17)27-20)19(24)16(10-2)26-8/h9-10,20-21H,1-8H3/b15-9-,16-10-/t20-,21+ 388.19 BXGC0020503 n.a C30H48O3 VJOBFJFQZHOJSZ-XMMPIXPASA-N CCCCCCCCCCCCCCCC(=O)OCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C InChI=1S/C30H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)33-20-19-27-23(2)21-26-22-24(3)30(32)29(26)25(27)4/h21,24H,5-20,22H2,1-4H3/t24-/m1/s1 456.36 BXGC0020504 n.a C40H52O12 TZQMRHIZWDWDLP-BLGOTVAGSA-N O[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@H]2OC(=O)[C@]12[C@H]3[C@@H](O)C[C@H](C1)[C@]1(C2=O)CCC2=C(O1)[C@@]13C[C@H]2C[C@@H]([C@H]3[C@@]23[C@@H](OC1=O)CCC([C@H]3[C@@H](OC2)O)(C)C)O InChI=1S/C40H52O12/c1-34(2)8-6-22-38(15-48-29(43)26(34)38)24-20(41)11-17-13-36(24,32(46)50-22)28-19(17)5-10-40(52-28)18-12-21(42)25-37(14-18,31(40)45)33(47)51-23-7-9-35(3,4)27-30(44)49-16-39(23,25)27/h17-18,20-27,29-30,41-44H,5-16H2,1-4H3/t17-,18-,20+,21+ 724.35 BXGC0020505 Sideroxylin C18H16O5 QJSQOGJCHBXLAH-UHFFFAOYSA-N COc1c(C)c2oc(cc(=O)c2c(c1C)O)c1ccc(cc1)O InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one 312.1 3083788 CHEMBL1819400 BXGC0020506 n.a C11H24O2 IAABKQHJKGRFAU-MNOVXSKESA-N CCCCC[C@@H](C[C@@H](CCC)O)O InChI=1S/C11H24O2/c1-3-5-6-8-11(13)9-10(12)7-4-2/h10-13H,3-9H2,1-2H3/t10-,11+/m1/s1 (4R,6S)-undecane-4,6-diol 188.18 92160713 BXGC0020507 Spinasaponin A 28-O-glucoside C48H76O19 QZMAEZWZCGBZFK-GGFCLXHWSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 956.5 52949435 CHEMBL1288832 BXGC0020508 Korepimedoside A C36H42O17 IVDTUSLSTRRTLC-XVCCINHMSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](OC(=O)C)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O InChI=1S/C36H42O17/c1-14(2)7-12-20-21(39)13-22(40)23-24(41)32(30(50-31(20)23)18-8-10-19(46-6)11-9-18)51-36-28(45)33(29(15(3)47-36)48-16(4)37)52-35-27(44)25(42)26(43)34(53-35)49-17(5)38/h7-11,13,15,25-29,33-36,39-40,42-45H,12H2,1-6H3/t15-,25-,26+,27+,28+,2 [(2S,3S,4S,5R,6S)-4-[(2R,3R,4R,5R,6R)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]oxy-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate 746.24 11972392 BXGC0020509 1-(4-Methoxyphenyl)-1,2-propanediol C10H14O3 MRDZSBVJWOXBRW-XCBNKYQSSA-N COc1ccc(cc1)[C@H]([C@H](O)C)O InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3/t7-,10+/m1/s1 (1R,2R)-1-(4-methoxyphenyl)propane-1,2-diol 182.09 11217615 BXGC0020510 Pteroside D C21H30O8 TUGWHBZURNWRDG-LNZAMEHWSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)C([C@H]3O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18+,20-/m1/s1 (3S)-3-hydroxy-2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one 410.19 169738 CHEMBL4097388 BXGC0020511 ellagitannin C44H32O27 DVBQHEGQMJLCBQ-OZMZSAIPSA-N CC(=O)C[C@]1(O)C(=O)C=C2[C@@H]3[C@@]1(O)Oc1c3c(cc(c1O)O)C(=O)O[C@H]1[C@H]3[C@@H](OC2=O)[C@@H](O[C@@H]1COC(=O)c1c(c2c(C(=O)O3)cc(O)c(c2O)O)c(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7 992.11 101601927 BXGC0020512 10-hydroxyoleuropein C25H32O14 JCWFMPVGIIRRRG-AXPMACIOSA-N OC/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H32O14/c1-35-23(34)15-11-37-24(39-25-22(33)21(32)20(31)18(10-27)38-25)13(4-6-26)14(15)9-19(30)36-7-5-12-2-3-16(28)17(29)8-12/h2-4,8,11,14,18,20-22,24-29,31-33H,5-7,9-10H2,1H3/b13-4+/t14-,18+,20+,21-,22+,24-,25-/m0/s1 methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 556.18 6440747 BXGC0020513 Calactin C29H40O9 OWPWFVVPBYFKBG-SXDHXEJRSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1 532.27 441849 CHEMBL502127 BXGC0020514 n.a C22H22O10 ICWFJNMXUFYHBV-GNLYSGSASA-N COc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)c(cc2c(=O)c1O)O InChI=1S/C22H22O10/c1-9-16(24)18(26)20(28)22(30-9)32-15-8-14-12(7-13(15)23)17(25)19(27)21(31-14)10-3-5-11(29-2)6-4-10/h3-9,16,18,20,22-24,26-28H,1-2H3/t9-,16-,18+,20+,22-/m0/s1 446.12 BXGC0020515 n.a C26H32O8 IXJHNPVJQUADCS-HKZYLEAXSA-N COc1c2OCOc2cc2c1c1c(C[C@H]([C@@H]([C@H]2OC(=O)C(C)C)C)C)cc(c(c1OC)OC)O InChI=1S/C26H32O8/c1-12(2)26(28)34-21-14(4)13(3)8-15-9-17(27)22(29-5)24(30-6)19(15)20-16(21)10-18-23(25(20)31-7)33-11-32-18/h9-10,12-14,21,27H,8,11H2,1-7H3/t13-,14+,21-/m1/s1 472.21 BXGC0020516 Azuprostat C29H50O KZJWDPNRJALLNS-BSJPTTOTSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24-,25-,26-,27-,28+,29-/m1/s1 (3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 11870456 BXGC0020517 1beta,3beta-Dihydroxyurs-12-ene-27-oic acid C30H48O4 HTDSWOLCASHLBI-GKJJMWANSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C InChI=1S/C30H48O4/c1-17-10-12-27(5)14-15-30(25(33)34)19(24(27)18(17)2)8-9-21-28(30,6)13-11-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20+,21+,22+,23-,24+,27-,28-,29+,30-/m1/s1 (1S,2R,4aR,6aS,6aR,6bR,8aS,10S,12R,12aR,14bR)-10,12-dihydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid 472.36 21574214 CHEMBL495274 BXGC0020518 STICTIC ACID C19H14O9 SKCUFZLDTAYNBZ-IBGZPJMESA-N COc1cc(C)c2c(c1C=O)Oc1c(OC2=O)c(C)c(c2c1[C@@H](O)OC2=O)O InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3/t19-/m0/s1 386.06 1711964 BXGC0020519 Homochelidonine C21H23NO5 MADYLZJCRKUBIK-UHFFFAOYSA-N COc1c(OC)ccc2c1CN(C)C1C2C(O)Cc2c1cc1OCOc1c2 InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3 1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol 369.16 3446460 BXGC0020520 Quillaic acid C30H46O5 MQUFAARYGOUYEV-CABWQMCYSA-N O=CC1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC(O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23?,26-,27?,28+,29+,30+/m0/s1 (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 486.33 6325872 BXGC0020521 n.a C21H26O7 XYTZIYNRZGBMDA-STXHMFSFSA-N COc1cc(ccc1O)C[C@@H]1COC[C@H]1[C@@H](c1cc(OC)c(c(c1)OC)O)O InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)22)6-14-10-28-11-15(14)20(23)13-8-18(26-2)21(24)19(9-13)27-3/h4-5,7-9,14-15,20,22-24H,6,10-11H2,1-3H3/t14-,15-,20-/m1/s1 390.17 BXGC0020522 Benzoylaconine C32H45NO10 DHJXZSFKLJCHLH-LPDAJWQZSA-N COC[C@@]12CN(CC)[C@H]3[C@]4(C2[C@@H](OC)C3[C@@]2([C@@H]3C4CC([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17?,18-,19+,20-,21?,22+,23?,24-,25+,26-,27+,29+,30? 603.3 121312 BXGC0020523 methyl vanillate C9H10O4 BVWTXUYLKBHMOX-UHFFFAOYSA-N COC(=O)c1ccc(c(c1)OC)O InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 methyl 4-hydroxy-3-methoxybenzoate 182.06 19844 DB08711 VXX CHEMBL486214 BXGC0020524 n.a C22H24O11 MMTXJEZUWWPMDK-JTJFMMGNSA-N COc1cc(cc(c1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)OC)C(=O)O InChI=1S/C22H24O11/c1-29-13-8-12(20(26)27)9-14(30-2)19(13)33-22-18(25)17(24)16(23)15(32-22)10-31-21(28)11-6-4-3-5-7-11/h3-9,15-18,22-25H,10H2,1-2H3,(H,26,27)/t15-,16-,17+,18-,22+/m1/s1 464.13 BXGC0020525 1-beta-Glucogeniposide C17H26O10 DKUJPZVAHYXRHF-HWQNNDOISA-N OC[C@H]1O[C@@H](OC2OCC([C@@H]3[C@H]2C(=CC3)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,8-14,16-22H,3-6H2,1H3/t8-,9?,10-,11-,12-,13+,14-,16?,17+/m1/s1 methyl (4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 390.15 6325240 BXGC0020526 Withalongolide D C29H42O8 XGLFAAWROSMYJO-QAYSIJLNSA-N CO[C@H]1CC(=O)[C@]2([C@]3([C@H]1O)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC(=C(C(=O)O1)CO)C)C)C)CO InChI=1S/C29H42O8/c1-14-9-21(36-26(34)17(14)12-30)15(2)18-5-6-19-16-10-24-29(37-24)25(33)22(35-4)11-23(32)28(29,13-31)20(16)7-8-27(18,19)3/h15-16,18-22,24-25,30-31,33H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1 518.29 56926115 CHEMBL1934456 BXGC0020527 Sabphenol B C17H22O4 SRNFRMCXSNGZTJ-LFYBBSHMSA-N OC/C(=C/Cc1cc(C=O)c(c(c1O)O)CC=C(C)C)/C InChI=1S/C17H22O4/c1-11(2)4-7-15-14(10-19)8-13(16(20)17(15)21)6-5-12(3)9-18/h4-5,8,10,18,20-21H,6-7,9H2,1-3H3/b12-5+ 3,4-dihydroxy-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(3-methylbut-2-enyl)benzaldehyde 290.15 44477997 BXGC0020528 Taxoleic acid C18H32O2 DFJAXEWDHVOILU-KWUOUXIESA-N CCCCCCCC/C=C\CC/C=C\CCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,13-14H,2-8,11-12,15-17H2,1H3,(H,19,20)/b10-9-,14-13- (5Z,9Z)-octadeca-5,9-dienoic acid 280.24 5312476 BXGC0020529 Mulberrofuran H C27H22O6 ZVTKGVROAGDVCH-OQRWROFFSA-N Oc1ccc2c(c1)O[C@]1(C[C@@H]2CC(=C1)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C InChI=1S/C27H22O6/c1-27-12-16(20-5-4-19(29)11-25(20)33-27)6-17(13-27)26-21(30)7-15(8-22(26)31)23-9-14-2-3-18(28)10-24(14)32-23/h2-5,7-11,13,16,28-31H,6,12H2,1H3/t16-,27-/m0/s1 442.14 20056162 CHEMBL563553 BXGC0020530 3-[2-O-(3,4,5-Trihydroxybenzoyl)-6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]-2,3',4,4',6-pentahydroxybenzophenone C33H28O17 POUWJMQLFDEGQD-JMPMIDNKSA-N Oc1ccc(cc1)C(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)32(46)48-11-22-27(43)29(45)31(50-33(47)14-8-20(39)26(42)21(40)9-14)30(49-22)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2/t22-,27-,29+,30+,31-/m1/s1 [(2S,3R,4S,5S,6R)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate 696.13 102076687 BXGC0020531 ORBICULIN I C32H34O12 LKGNMDBWGMJTKM-BXAUWJRVSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccco1)C[C@H]([C@H]3OC(=O)c1ccco1)C(O2)(C)C)C InChI=1S/C32H34O12/c1-17-15-23(41-27(34)20-9-6-12-37-20)26(40-18(2)33)31(5)24(42-28(35)21-10-7-13-38-21)16-19-25(32(17,31)44-30(19,3)4)43-29(36)22-11-8-14-39-22/h6-14,17,19,23-26H,15-16H2,1-5H3/t17-,19-,23+,24+,25-,26+,31-,32-/m1/s1 610.21 11050329 CHEMBL505566 BXGC0020532 2,4,4'-trihydroxydihydrochalcone C15H14O4 IVBQZFJZIGYXMK-UHFFFAOYSA-N Oc1ccc(cc1)C(=O)CCc1ccc(cc1O)O InChI=1S/C15H14O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-3,5-7,9,16-17,19H,4,8H2 3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)propan-1-one 258.09 10801179 CHEMBL253564 BXGC0020533 cinnamadin C17H24O5 IXRCUCMDEOVZLM-QDEZUTFSSA-N CC(=O)O[C@@H]1[C@@H](O)C2=C([C@@]3([C@@H]1C(C)(C)CCC3)C)COC2=O InChI=1S/C17H24O5/c1-9(18)22-13-12(19)11-10(8-21-15(11)20)17(4)7-5-6-16(2,3)14(13)17/h12-14,19H,5-8H2,1-4H3/t12-,13+,14-,17+/m0/s1 [(4S,5S,5aS,9aS)-4-hydroxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate 308.16 24770036 CHEMBL256914 BXGC0020534 Kushenol I C26H30O7 QKEDJCCCNZWOBS-SGOPFIAHSA-N COc1cc(O)c(c2c1C(=O)[C@H](O)[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3/t15-,24+,26-/m1/s1 (2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 454.2 20832634 BXGC0020535 n.a C30H46O3 OXZVCLBRMKYHOG-HICIGQBLSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)C(=O)C[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C InChI=1S/C30H46O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(25(19)30)8-9-21-27(5)12-11-23(32)26(3,4)22(27)16-24(33)29(21,28)7/h19-22,25,31H,1,8-17H2,2-7H3/t19-,20+,21+,22-,25+,27+,28+,29-,30+/m0/s1 454.34 BXGC0020536 Aeroplysinin-1 C9H9Br2NO3 BGYNLOSBKBOJJD-IUCAKERBSA-N N#CC[C@]1(O)C=C(Br)C(=C([C@@H]1O)Br)OC InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1 2-[(1S,6R)-3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile 336.89 100308 CHEMBL462153 BXGC0020537 Magnolignan I C33H30O6 JLQQJIWDVGIGMI-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(ccc1O)C1Oc2c(C1CO)cc(cc2c1cc(CC=C)ccc1O)O)O InChI=1S/C33H30O6/c1-3-5-19-7-10-29(36)23(13-19)25-15-21(9-12-31(25)38)32-28(18-34)27-17-22(35)16-26(33(27)39-32)24-14-20(6-4-2)8-11-30(24)37/h3-4,7-17,28,32,34-38H,1-2,5-6,18H2 2-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3-(hydroxymethyl)-7-(2-hydroxy-5-prop-2-enylphenyl)-2,3-dihydro-1-benzofuran-5-ol 522.2 495344 BXGC0020538 3-[2alpha-(3-Methoxy-4-hydroxyphenyl)-3beta-(alpha-L-rhamnopyranosyloxymethyl)-7-methoxy-2,3-dihydrobenzofuran-5-yl]-1-propanol C26H34O10 OZOQXURHSVUEDM-FNMKIYJNSA-N OCCCc1cc2[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H](Oc2c(c1)OC)c1ccc(c(c1)OC)O InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(35-13)34-12-17-16-9-14(5-4-8-27)10-20(33-3)25(16)36-24(17)15-6-7-18(28)19(11-15)32-2/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17-,21-,22+,23+,24+,26+/m0/s1 (2R,3R,4R,5R,6S)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol 506.22 102284482 CHEMBL3581701 BXGC0020539 n.a C26H30O14 MATKXDQPFICEON-JEQMPJCPSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)C(=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O14/c1-36-13-4-2-12(3-5-13)18(29)19(30)15-7-6-14(8-16(15)28)39-24-22(33)21(32)20(31)17(40-24)9-37-25-23(34)26(35,10-27)11-38-25/h2-8,17,20-25,27-28,31-35H,9-11H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1 566.16 BXGC0020540 Vaccarin C32H38O19 GYIKGLVKALOGDP-QDUCECJPSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,2 6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 726.2 92043459 BXGC0020541 speciophylline C21H24N2O4 JMIAZDVHNCCPDM-ZUNJVLJPSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CC[C@]21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21-/m0/s1 methyl (1S,4aS,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 168985 BXGC0020542 n.a C20H28O4 OQLCWZJEAYGVQE-HXZUJCDCSA-N O=C1O[C@H]2[C@@H]3[C@]1(C)CCC[C@]3(C)[C@]1([C@@H](C2)C)CC[C@]2(O1)COC=C2 InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15-,17+,18+,19-,20-/m1/s1 332.2 BXGC0020543 Sibiricaxanthone A C24H26O14 RQGJKXKUUWCQNK-ZBQXNOHASA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O InChI=1S/C24H26O14/c25-6-24(34)7-36-23(22(24)33)35-5-13-17(29)19(31)20(32)21(38-13)14-10(27)4-12-15(18(14)30)16(28)9-3-8(26)1-2-11(9)37-12/h1-4,13,17,19-23,25-27,29-34H,5-7H2/t13-,17-,19+,20-,21+,22+,23-,24-/m1/s1 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one 538.13 21581292 BXGC0020544 n.a C23H22O11 AGQLGMXLTFMOAP-OEHKQELHSA-N CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C23H22O11/c1-9-20(32-10(2)24)18(29)19(30)23(31-9)34-22-17(28)16-14(27)7-13(26)8-15(16)33-21(22)11-3-5-12(25)6-4-11/h3-9,18-20,23,25-27,29-30H,1-2H3/t9-,18-,19+,20-,23-/m0/s1 [(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate 474.12 10624340 CHEMBL470049 BXGC0020545 n.a C15H23Br2ClO JPQFUHCOKXIWBB-OEMOEHNSSA-N O[C@H]1CC(=C)[C@]2(C([C@H]1Br)(C)C)CC[C@@]([C@@H](C2)Cl)(C)Br InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15-/m0/s1 411.98 BXGC0020546 Perhydropyrene C16H26 BYBPEZLZCGOWIS-UHFFFAOYSA-N C1CC2CCC3C4C2C(C1)CCC4CCC3 InChI=1S/C16H26/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-16H,1-10H2 1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene 218.2 75524 BXGC0020547 quercetin-3-O-galactoside-7-O-glucoside C27H30O17 BNSCASRSSGJHQH-JGVBUXILSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18+,20+,21+,22-,23-,26-,27+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 626.15 6453392 BXGC0020548 n.a C35H32O14 PGLCCSULRYWHFR-DHCKQRNDSA-O COc1cc(cc(c1O)OC)C1=C(O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)c2c3c(O1)cc(O)cc3[o+]c(c2)C InChI=1S/C35H32O14/c1-16-10-21-28-22(46-16)13-20(37)14-23(28)47-33(18-11-24(43-2)29(39)25(12-18)44-3)34(21)49-35-32(42)31(41)30(40)26(48-35)15-45-27(38)9-6-17-4-7-19(36)8-5-17/h4-14,26,30-32,35,40-42H,15H2,1-3H3,(H2-,36,37,38,39)/p+1/t26-,30-,31+,32-,35+/ 678.19 BXGC0020549 trigonelline C7H7NO2.ClH TZSYLWAXZMNUJB-UHFFFAOYSA-N C[n+]1cccc(c1)C(=O)[O-].Cl InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H 1-methylpyridin-1-ium-3-carboxylate;hydrochloride 137.05 134606 CHEMBL489961 BXGC0020550 1,6-O,O-Diacetylbritannilactone C19H26O6 MVCCWTMPDBIKCJ-IMKJFWDFSA-N CC(=O)O[C@H]1C(=C(C)C[C@@H]2[C@H]1C(=C)C(=O)O2)[C@H](CCCOC(=O)C)C InChI=1S/C19H26O6/c1-10(7-6-8-23-13(4)20)16-11(2)9-15-17(12(3)19(22)25-15)18(16)24-14(5)21/h10,15,17-18H,3,6-9H2,1-2,4-5H3/t10-,15+,17+,18-/m0/s1 [(4S)-4-[(3aR,4R,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate 350.17 10360513 CHEMBL480459 BXGC0020551 4beta-(2-Aminoethylthio)catechin C17H19NO6S RTWGDOBXVVOEQF-ZACQAIPSSA-N NCCS[C@@H]1[C@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2/t15-,16-,17+/m1/s1 (2R,3R,4S)-4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 365.09 11187672 BXGC0020552 n.a C19H26O5 RYXSCMSHMBXDLZ-URNZOZBJSA-N CC(=O)OC/C/1=C\CCC(=C)[C@H]2[C@@H](CC1=O)[C@](C2)(C)COC(=O)C InChI=1S/C19H26O5/c1-12-6-5-7-15(10-23-13(2)20)18(22)8-17-16(12)9-19(17,4)11-24-14(3)21/h7,16-17H,1,5-6,8-11H2,2-4H3/b15-7+/t16-,17+,19-/m0/s1 334.18 BXGC0020553 24-Methylenecycloartanol C31H52O BDHQMRXFDYJGII-KFPXMFSNSA-N C=C(C(C)C)CCC([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22?,23-,24+,25+,26+,28-,29+,30?,31?/m1/s1 440.4 5273649 BXGC0020554 n.a C21H22O10 VQUPQWGKORWZII-NZURKEQCSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18-,19-,20-,21+/m0/s1 434.12 BXGC0020555 n.a C29H48O6 LRRBQWHWKJDDAW-XSTACDCCSA-N C/C=C(/[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)\C(C)C InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+/t16-,18-,19+,20-,21+,22+,23-,24+,25+,26+,28+,29+/m0/s1 492.35 BXGC0020556 n.a C30H36O8 VZTYCOZKQWHNRH-NVAWVSNDSA-N COc1ccc(cc1)C(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C30H36O8/c1-16-11-23-28(34,25(16)32)14-19(15-37-26(33)20-7-9-21(36-6)10-8-20)12-22-24-27(4,5)29(24,38-18(3)31)13-17(2)30(22,23)35/h7-12,17,22-24,34-35H,13-15H2,1-6H3/t17-,22+,23-,24-,28-,29+,30-/m1/s1 524.24 24812994 CHEMBL451125 BXGC0020557 n.a C18H15NO4 UIQWYAIOJNYLST-UHFFFAOYSA-N COc1c(OC)c(OC)c2c3c1c1C=CC(=O)C=c1c3[nH]cc2 InChI=1S/C18H15NO4/c1-21-16-11-6-7-19-15-12-8-9(20)4-5-10(12)14(13(11)15)17(22-2)18(16)23-3/h4-8,19H,1-3H3 309.1 BXGC0020558 n.a C56H90O29 ZFNJTNHMEDWIRI-FIFNUQOESA-N OCC1(CO)[C@H](O[C@H]2O[C@H](O[C@@H]3O[C@H](O)[C@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@H](O)C[C@]2([C@H]1CC[C@]1([C@H]2CC=C2[C@@]1(C)C[C@H](O)[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@H]1O)O)O[ InChI=1S/C56H90O29/c1-20-40(79-44-35(69)29(63)24(60)16-76-44)33(67)39(73)45(78-20)80-41-30(64)25(61)17-77-49(41)85-50(75)56-12-11-51(2,3)13-22(56)21-7-8-26-52(4)14-23(59)42(55(18-57,19-58)27(52)9-10-53(26,5)54(21,6)15-28(56)62)81-46-37(71)32(66)38(72)48(8 1226.56 BXGC0020559 quercitrin C21H20O11 OXGUCUVFOIWWQJ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(C)C(C(C1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one 448.1 5353915 BXGC0020560 7-O-methyl-isoginkgetin C33H24O10 UXZIDQIKMJUHLZ-UHFFFAOYSA-N COc1ccc(cc1c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C33H24O10/c1-39-19-11-21(35)31-22(36)13-27(42-29(31)12-19)17-6-9-25(40-2)20(10-17)30-28(41-3)15-24(38)32-23(37)14-26(43-33(30)32)16-4-7-18(34)8-5-16/h4-15,34-35,38H,1-3H3 5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 580.14 12018906 CHEMBL208578 BXGC0020561 epoxydon C7H8O4 VTLJDPHPVHSVGR-QXRNQMCJSA-N OCC1=C[C@@H](O)[C@@H]2[C@H](C1=O)O2 InChI=1S/C7H8O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,4,6-9H,2H2/t4-,6-,7+/m1/s1 (1R,2R,6R)-2-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-5-one 156.04 72629 CHEMBL477749 BXGC0020562 Esculentoside E C35H54O11 UERRXLUEVHKNBY-BYUKLWJNSA-N OCC1(C)C(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C(O)CC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C(=O)O)C(=O)O)C)C InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)/t19?,20?,21-,22?,23?,24+,25-,26?,27+,30? 11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid 650.37 6325161 BXGC0020563 Isosilibinin B C25H22O10 IIWKLAHNKXXKAJ-WAABAYLZSA-N OC[C@@H]1Oc2cc(ccc2O[C@H]1c1ccc(c(c1)O)OC)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-32-16-4-2-11(6-14(16)28)24-20(10-26)33-18-7-12(3-5-17(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 46186857 BXGC0020564 cymarol C30H46O9 WPKQVDYSPWCVGM-MNQNIPRDSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(C2)(O)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)CO)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,31,33-35H,4-11,13-16H2,1-3H3/t17-,19+,20?,21?,22?,23+,25+,26+,27?,28+,29?,30?/m1/s1 3-[(3S,10R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 550.31 17750998 BXGC0020565 hydrazinonicotinic acid C6H7N3O2 IZCVLYJVVCABBV-UHFFFAOYSA-N NNc1ncccc1C(=O)O InChI=1S/C6H7N3O2/c7-9-5-4(6(10)11)2-1-3-8-5/h1-3H,7H2,(H,8,9)(H,10,11) 2-hydrazinylpyridine-3-carboxylic acid 153.05 585323 BXGC0020566 ingenol C20H28O5 VEBVPUXQAPLADL-UHFFFAOYSA-N OCC1=CC2C3C(C3(C)C)CC(C3(C(C1O)(O)C(O)C(=C3)C)C2=O)C InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3 348.19 3719 BXGC0020567 (2R)-decan-2-ol C10H22O ACUZDYFTRHEKOS-SNVBAGLBSA-N CCCCCCCC[C@H](O)C InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3/t10-/m1/s1 (2R)-decan-2-ol 158.17 2737541 BXGC0020568 Desacetoxymatricarin C15H18O3 BJPSSVHNEGMBDQ-NUZBWSBOSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1 (3S,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione 246.13 167683 CHEMBL517040 BXGC0020569 uvarigrandin A C37H66O7 SXPGOPRMCQROGB-WGCJABNLSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCC[C@@H](CCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-10-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-8-9-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(3S,13R)-3,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 9986397 CHEMBL1933125 BXGC0020570 Buxaminol E C26H44N2O AJPLABZESIJHMG-JNGOYEFZSA-N C[C@@H]([C@H]1C(O)CC2([C@]1(C)CC=C1[C@H]2CCC2C(=C1)CC[C@@H](C2(C)C)N(C)C)C)N InChI=1S/C26H44N2O/c1-16(27)23-21(29)15-26(5)20-10-9-19-17(14-18(20)12-13-25(23,26)4)8-11-22(28(6)7)24(19,2)3/h12,14,16,19-23,29H,8-11,13,15,27H2,1-7H3/t16-,19?,20+,21?,22-,23-,25+,26?/m0/s1 400.35 5315574 BXGC0020571 alpha-Farnesene C15H24 CXENHBSYCFFKJS-ZWWAVPAWSA-N C=C/C(=C/C/C=C(/CCC=C(C([2H])([2H])[2H])C([2H])([2H])[2H])\C)/C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+/i2D3,3D3 (3E,6E)-12,12,12-trideuterio-3,7-dimethyl-11-(trideuteriomethyl)dodeca-1,3,6,10-tetraene 204.19 10330772 BXGC0020572 Andrographolide C20H30O5 BOJKULTULYSRAS-OTVACULJSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C\1/C(O)COC1=O)C InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5-/t14-,15?,16+,17-,19+,20+/m1/s1 (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 350.21 11078630 CHEMBL479285 BXGC0020573 n.a C37H39NO10 JXGCNKVXYMRHLB-SSBDKQDOSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]3([C@@]([C@@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)c1ccccc1)OC2(C)C InChI=1S/C37H39NO10/c1-22(39)44-28-27-29(46-33(42)25-17-12-20-38-21-25)37(48-34(27,2)3)35(4,43)19-18-26(45-31(40)23-13-8-6-9-14-23)36(37,5)30(28)47-32(41)24-15-10-7-11-16-24/h6-17,20-21,26-30,43H,18-19H2,1-5H3/t26-,27+,28+,29+,30+,35-,36-,37-/m0/s1 657.26 BXGC0020574 n.a C27H43NO4 RFENQHCDYDELRG-SAFCPACKSA-N OC[C@@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO4/c1-15-24-22(32-27(15)9-6-16(14-29)13-28-27)11-21-19-5-4-17-10-18(30)7-8-25(17,2)20(19)12-23(31)26(21,24)3/h4,15-16,18-24,28-31H,5-14H2,1-3H3/t15-,16-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+/m1/s1 445.32 BXGC0020575 (-)-Nonactic acid C10H18O4 IVOODSRSVJPWLY-UYXSQOIJSA-N C[C@@H](C[C@@H]1CC[C@@H](O1)[C@H](C(=O)O)C)O InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(14-8)7(2)10(12)13/h6-9,11H,3-5H2,1-2H3,(H,12,13)/t6-,7+,8-,9+/m0/s1 (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxypropyl]oxolan-2-yl]propanoic acid 202.12 11095678 BXGC0020576 ethylene dimethacrylate C10H14O4 STVZJERGLQHEKB-UHFFFAOYSA-N O=C(C(=C)C)OCCOC(=O)C(=C)C InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3 2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate 198.09 7355 CHEMBL1709582 BXGC0020577 Pseudopteranoic acid C20H22O5 MWPXGKCYXBBIKZ-XHBKTUGNSA-N CC(=C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@H](c2oc(C1)c(c2)C(=O)O)C(=C)C InChI=1S/C20H22O5/c1-10(2)12-5-6-13-8-16(25-20(13)23)18(11(3)4)17-9-14(19(21)22)15(7-12)24-17/h8-9,12,16,18H,1,3,5-7H2,2,4H3,(H,21,22)/t12-,16-,18-/m1/s1 342.15 387975 CHEMBL1986261 BXGC0020578 7alpha-Hydroxy-EPIA C19H30O3 VFPMCLQMAUVEHD-KMQZSKAMSA-N O[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O)C InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18+,19+/m1/s1 (3S,5R,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one 306.22 9815044 CHEMBL3391767 BXGC0020579 n.a C52H86O23 QISCJAQXNAPZFH-XAUQZBEQSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H] InChI=1S/C52H86O23/c1-21(20-67-46-40(62)38(60)34(56)23(3)68-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-48-42(64)44(36(58)31(18-54)71-48)74-49-43(65)45(37(59)32(19-55)72-49)73-47-41(63)39(61)35(57)30(17-5 1078.56 BXGC0020580 bruceoside C C32H42O16 ASOOSZCOBHWYHJ-VRLQPTCESA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)C4([C@H]5[C@@]2([C@@H]([C@@H]3OC(=O)C=C(C)C)OC(=O)C5)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-11(2)6-16(35)46-24-18-12(3)23(48-28-21(39)20(38)19(37)14(9-33)45-28)13(34)8-30(18,4)25-22(40)26(41)32(29(42)43-5)15-7-17(36)47-27(24)31(15,25)10-44-32/h6,14-15,18-22,24-28,33,37-41H,7-10H2,1-5H3/t14-,15-,18-,19-,20+,21-,22-,24-,25-,2 682.25 73122 BXGC0020581 licarin A C20H22O4 ITDOFWOJEDZPCF-SZJIHULOSA-N C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@@H]2C)c1ccc(c(c1)OC)O InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19+/m1/s1 2-methoxy-4-[(2S,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol 326.15 51136353 BXGC0020582 isotalatizidine C23H37NO5 RBSZCNOWHDHRFZ-ANISAPMCSA-N COC[C@@]12CC[C@@H](C34C2CC(C3N(C1)CC)[C@@]1(C2C4C[C@@H](C2O)[C@H](C1)OC)O)O InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16?,17+,18?,19?,20?,21-,22+,23?/m1/s1 407.27 78358512 BXGC0020583 Brucine C23H26N2O4 RRKTZKIUPZVBMF-IBTVXLQLSA-N COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2 InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 394.19 442021 50401037 CHEMBL501756 BXGC0020584 Aponorhyoscine C16H17NO3 UPWMWFSEBOFTNA-UHFFFAOYSA-N O=C(C(=C)c1ccccc1)OC1CC2NC(C1)C1C2O1 InChI=1S/C16H17NO3/c1-9(10-5-3-2-4-6-10)16(18)19-11-7-12-14-15(20-14)13(8-11)17-12/h2-6,11-15,17H,1,7-8H2 271.12 5319581 BXGC0020585 Isoamuronine C19H23NO3 WTVDRHSULHNSJV-KUHUBIRLSA-N COc1c(OC)cc2c3c1[C@@]1(CCC(=O)C=C1)C[C@H]3N(CC2)C InChI=1S/C19H23NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4,7,10,14H,5-6,8-9,11H2,1-3H3/t14-,19+/m1/s1 313.17 12306127 BXGC0020586 VERNOMYGDIN C19H24O7 XFUPYBHPEVBTJS-RMQQREDJSA-N O=C(C(C)C)O[C@H]1CC23OC3CCC(=C[C@@H]3[C@@H]1C(=C)C(=O)O3)COC2O InChI=1S/C19H24O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/t12-,13+,14?,15+,18?,19?/m1/s1 364.15 44445427 BXGC0020587 2,6-dihydroxyxanthone C13H8O4 UHFHFHSHVGUMIQ-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)cc(cc1)O InChI=1S/C13H8O4/c14-7-2-4-11-10(5-7)13(16)9-3-1-8(15)6-12(9)17-11/h1-6,14-15H 2,6-dihydroxyxanthen-9-one 228.04 14408256 CHEMBL3357570 BXGC0020588 3-Decen-1-yne, (3E)- C10H16 OMLUZGAUTCIZLU-UHFFFAOYSA-N CCCCCCC=CC#C InChI=1S/C10H16/c1-3-5-7-9-10-8-6-4-2/h1,5,7H,4,6,8-10H2,2H3 dec-3-en-1-yne 136.13 137722 BXGC0020589 Oleodaphnone C15H18O2 UYMHDKPGFDYSRZ-UHFFFAOYSA-N CC(=C)C1CC(=O)C(=C2C(=C(C)C(=O)C2)C1)C InChI=1S/C15H18O2/c1-8(2)11-5-12-9(3)15(17)7-13(12)10(4)14(16)6-11/h11H,1,5-7H2,2-4H3 1,4-dimethyl-7-prop-1-en-2-yl-3,6,7,8-tetrahydroazulene-2,5-dione 230.13 15478917 BXGC0020590 2,3,4,5-Tetrabromo-6-(2,4-Dibromophenoxy)Phenol C12H4Br6O2 LDMKXEGTHGJWLG-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1c(O)c(Br)c(c(c1Br)Br)Br InChI=1S/C12H4Br6O2/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3,19H 2,3,4,5-tetrabromo-6-(2,4-dibromophenoxy)phenol 653.53 9986835 50150785 CHEMBL362761 BXGC0020591 (S)-4,4'-Dimethoxydalbergione C17H16O4 FSNITHOUQGJHTR-ZDUSSCGKSA-N COc1ccc(cc1)[C@@H](C1=CC(=O)C(=CC1=O)OC)C=C InChI=1S/C17H16O4/c1-4-13(11-5-7-12(20-2)8-6-11)14-9-16(19)17(21-3)10-15(14)18/h4-10,13H,1H2,2-3H3/t13-/m0/s1 2-methoxy-5-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]cyclohexa-2,5-diene-1,4-dione 284.1 174861 BXGC0020592 noracronycine C19H17NO3 CBXBWBNEFPNSDO-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)cccc1 InChI=1S/C19H17NO3/c1-19(2)9-8-12-15(23-19)10-14(21)16-17(12)20(3)13-7-5-4-6-11(13)18(16)22/h4-10,21H,1-3H3 6-hydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one 307.12 5320199 CHEMBL509922 BXGC0020593 SAGITTINE B C25H40O5 VNFVCQOGUQDMEA-RGIBMUORSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@@]1(C)CCC[C@H]2C1=CC[C@@H]1[C@]2(C)CC[C@](C1)(C)C=C InChI=1S/C25H40O5/c1-5-23(2)11-12-25(4)16(13-23)8-9-17-18(25)7-6-10-24(17,3)15-29-22-21(28)20(27)19(14-26)30-22/h5,9,16,18-22,26-28H,1,6-8,10-15H2,2-4H3/t16-,18-,19-,20-,21+,22+,23-,24+,25-/m0/s1 (2R,3R,4R,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol 420.29 11647447 CHEMBL482046 BXGC0020594 Citrifolinoside C27H28O15 KAKHKTCZSFQJKF-KOQIAMCDSA-N OC[C@@H]1O[C@@H](O[C@@H]2OC=C([C@H]3[C@H]2[C@]2(OC(=O)C(=C2)C(=O)c2ccc(c(c2)OC)O)[C@@H]2[C@H]3O2)C(=O)OC)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H28O15/c1-36-13-5-9(3-4-12(13)29)17(30)10-6-27(42-24(10)35)16-15(21-22(27)40-21)11(23(34)37-2)8-38-25(16)41-26-20(33)19(32)18(31)14(7-28)39-26/h3-6,8,14-16,18-22,25-26,28-29,31-33H,7H2,1-2H3/t14-,15-,16+,18+,19+,20+,21-,22-,25-,26-,27-/m0/s1 methyl (1aS,1bR,5S,5aS,6S,6aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-6,2'-furan]-2-carboxylate 592.14 636632 BXGC0020595 Eicosatrienoic acid C20H34O2 BBWMTEYXFFWPIF-CJBMEHDJSA-N CCCCCCCCCCCCC/C=C/C=C/C=C/C(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H,21,22)/b15-14+,17-16+,19-18+ (2E,4E,6E)-icosa-2,4,6-trienoic acid 306.26 6506063 BXGC0020596 Tellimagrandin I C34H26O22 YKDNTEQLKGYZHT-HTCCRONFSA-N OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1 786.09 442690 BXGC0020597 Tripolinolate A C17H22O5 OGNZVIKZDOKDLK-SYTKJHMZSA-N CC[C@@H](C(=O)Oc1ccc(cc1OC)/C=C/COC(=O)C)C InChI=1S/C17H22O5/c1-5-12(2)17(19)22-15-9-8-14(11-16(15)20-4)7-6-10-21-13(3)18/h6-9,11-12H,5,10H2,1-4H3/b7-6+/t12-/m0/s1 306.15 122180587 CHEMBL3588937 BXGC0020598 n.a C29H36O8 CEDMQMOWXVWXRM-BBOBSANJSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C InChI=1S/C29H36O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10-11,14,18-21,25-26H,7,9,12-13H2,1-6H3/t18-,19+,20+,21+,25+,26-,28-,29-/m1/s1 512.24 71664727 CHEMBL2332199 BXGC0020599 Annosquamosin F C21H34O5 RILAGXHYBRNHMH-SRWWVFQWSA-N OO[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(O)COC(=O)C)C InChI=1S/C21H34O5/c1-14(22)25-13-21(23)12-20-10-7-16-18(2,8-4-9-19(16,3)26-24)17(20)6-5-15(21)11-20/h15-17,23-24H,4-13H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 366.24 11024959 BXGC0020600 9,16-Dioxooctadeca-10,12,14-trienoic acid C18H26O4 PQPRTPXWQQQKJC-UHFFFAOYSA-N CCC(=O)C=CC=CC=CC(=O)CCCCCCCC(=O)O InChI=1S/C18H26O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14H,2-5,9,11,13,15H2,1H3,(H,21,22) 9,16-dioxooctadeca-10,12,14-trienoic acid 306.18 73450242 BXGC0020601 3-O-cis-p-coumaroyltormentic acid C39H54O7 BZORLJPADUHVJE-AHJFQOKESA-N O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C)/C=C\c1ccc(cc1)O InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10-/t23-,27-,28+,29-,31- (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 634.39 14335956 CHEMBL589463 BXGC0020602 n.a C29H44O8 NEFYSBQJYCICOG-ZKNOHISQSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2[C@]([C@@H](C[C@H]1[C@H](C)OC(=O)[C@@H]1C)O)(O)C)C InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17+,19+,21-,22+,23+,24-,26-,27-,28-,29+/m1/s1 520.3 BXGC0020603 n.a C29H40O6 LEXVBVVQWQXNHX-RXBKLAQBSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2(C1=CC(=O)C1=C2C(=O)O[C@@]1(C)O)C)OC(=O)C)C)C InChI=1S/C29H40O6/c1-8-25(3)11-9-12-26(4)18(25)10-13-27(5)19(26)15-21(34-16(2)30)28(6)20(27)14-17(31)22-23(28)24(32)35-29(22,7)33/h14,18-19,21,33H,8-13,15H2,1-7H3/t18-,19+,21-,25-,26-,27+,28+,29+/m0/s1 484.28 BXGC0020604 Lochnericine C21H24N2O3 AUVZFRDLRJQTQF-KXEYLTKFSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H]1O[C@H]1CN2CC4)cccc3 InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1 352.18 11382599 CHEMBL2011514 BXGC0020605 n.a C30H26O6 QYMFCLDONOXYGG-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)Oc1ccc2c(c1)CCc1c2c(OC)cc(c1)O InChI=1S/C30H26O6/c1-34-26-14-20(32)12-18-4-3-17-13-21(7-10-22(17)28(18)26)36-30-24-8-5-16-11-19(31)6-9-23(16)29(24)27(35-2)15-25(30)33/h6-7,9-15,31-33H,3-5,8H2,1-2H3 482.17 BXGC0020606 (S)-4,6-Dimethyl-2-heptanone C9H18O YXFDTUKUWNQPFV-QMMMGPOBSA-N CC(C[C@@H](CC(=O)C)C)C InChI=1S/C9H18O/c1-7(2)5-8(3)6-9(4)10/h7-8H,5-6H2,1-4H3/t8-/m0/s1 (4S)-4,6-dimethylheptan-2-one 142.14 45085637 BXGC0020607 Uralsaponin F C44H64O19 OIHAASBKFLBOND-OUMVFDBLSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C[C@H]1OC(=O)C)(C)C(=O)O)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C44H64O19/c1-18(46)59-24-16-39(2,38(57)58)15-20-19-14-21(47)33-41(4)10-9-23(42(5,17-45)22(41)8-11-44(33,7)43(19,6)13-12-40(20,24)3)60-37-32(28(51)27(50)31(62-37)35(55)56)63-36-29(52)25(48)26(49)30(61-36)34(53)54/h14,20,22-33,36-37,45,48-52H,8-13, (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3 896.4 86278342 BXGC0020608 n.a C29H36O16 CBZYUWGJNYOKHT-HPIISDRLSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)O)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29-/m1/s1 640.2 BXGC0020609 n.a C29H48O2 ICFXJOAKQGDRCT-QCCULKMESA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24-,25+,27-,28+,29-/m1/s1 428.37 BXGC0020610 Archangelicin C24H26O7 CRQDVOOXGMAUAP-WSRXYXLGSA-N C/C=C(/C(=O)OC(C1Oc2c([C@H]1OC(=O)C=C(C)C)c1oc(=O)ccc1cc2)(C)C)\C InChI=1S/C24H26O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-18(26)12-13(2)3)19-16(28-22)10-8-15-9-11-17(25)29-20(15)19/h7-12,21-22H,1-6H3/b14-7+/t21-,22?/m1/s1 2-[(9R)-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (E)-2-methylbut-2-enoate 426.17 53297351 BXGC0020611 Clerosterol C29H48O GHGKPLPBPGYSOO-ZQGXPTOOSA-N CC[C@H](C(=C)C)CCC(C1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20?,21-,23-,24-,25?,26?,27?,28-,29+/m0/s1 (3S,8S,10R,13R)-17-[(5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 6324940 BXGC0020612 Ebenfuran Iv C22H22O6 SQWIGJZIQFBGQM-UHFFFAOYSA-N O=Cc1c(oc2c1c(O)c(c(c2)OC)CC=C(C)C)c1ccc(cc1OC)O InChI=1S/C22H22O6/c1-12(2)5-7-14-18(27-4)10-19-20(21(14)25)16(11-23)22(28-19)15-8-6-13(24)9-17(15)26-3/h5-6,8-11,24-25H,7H2,1-4H3 4-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde 382.14 25157566 CHEMBL578015 BXGC0020613 Garajonone C22H32O9 VQIXTEBDQIBFTP-TXJORZTCSA-N CC(=O)O[C@@H]1[C@](O)(C(C)C)[C@]2([C@]3([C@]1(O)[C@@]1(C)C[C@]2(O)O[C@@]23[C@]1(O)CC(=O)[C@@H](C2)C)O)C InChI=1S/C22H32O9/c1-10(2)20(27)14(30-12(4)23)21(28)15(5)9-19(26)16(20,6)22(21,29)18(31-19)7-11(3)13(24)8-17(15,18)25/h10-11,14,25-29H,7-9H2,1-6H3/t11-,14-,15+,16+,17+,18-,19+,20-,21-,22+/m1/s1 440.2 101093084 BXGC0020614 3T-O-alpha-L-Arabinopyranosylcinnamtannin B1 C50H44O22 QWIMQWJUSBZQGZ-QDLKWKHRSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@@H]2c2c(O1)cc(c1c2O[C@H](c2ccc(c(c2)O)O)[C@@H](C1c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56) 996.23 102594773 BXGC0020615 baptifoline C15H20N2O2 AOOCSKCGZYCEJX-NRWUCQMLSA-N O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@H](C2)c2n(C1)c(=O)ccc2 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12+,14-/m1/s1 260.15 160543 BXGC0020616 n.a C37H50O21 VJTWSKCJCLFTAS-KSRKXBKDSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)42)9-10-52-37-34(58-36-31(49)29(47)27(45)23(14-39)54-36)33(57-35-30(48)28(46)26(44)22(13-38)53-35)32(24(15-40)55-37)56-25(43)8-5-16-3-6-18(41)21(12-16)51-2/h3-8,11-12,22-24,26-42,44-49H,9-10,13-15H2,1-2H3/t22-,2 830.28 BXGC0020617 Combretanone G C31H50O3 PSQJXRKLAZZNHC-OLKLHFONSA-N COC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2[C@@H](O)C[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)(C)C InChI=1S/C31H50O3/c1-20(10-9-13-26(2,3)34-8)21-11-14-29(7)25-22(32)18-23-27(4,5)24(33)12-15-30(23)19-31(25,30)17-16-28(21,29)6/h9,13,20-23,25,32H,10-12,14-19H2,1-8H3/b13-9+/t20-,21-,22+,23+,25+,28-,29+,30-,31+/m1/s1 470.38 51041526 CHEMBL1689266 BXGC0020618 notoginsenoside Ft1 C47H80O17 LLXVPTXOKTYXHU-UGGLCNOCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-41-38(35(55)33(53)26(19-48)60-41)64-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3 916.54 91973814 BXGC0020619 Neodysiherbaine A C11H17NO8 NRTJEXLNSCGBJU-FQYLSUDWSA-N OC(=O)[C@H](C[C@@]1(C[C@@H]2[C@H](O1)[C@H](O)[C@@H](CO2)O)C(=O)O)N InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1 (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid 291.1 11460505 NDZ CHEMBL221868 BXGC0020620 Acetylcephalotaxine C20H23NO5 WZFZRXGNVSHCOI-LEAGNCFPSA-N COC1=CC23[C@@H]([C@@H]1OC(=O)C)c1cc4OCOc4cc1CCN3CCC2 InChI=1S/C20H23NO5/c1-12(22)26-19-17(23-2)10-20-5-3-6-21(20)7-4-13-8-15-16(25-11-24-15)9-14(13)18(19)20/h8-10,18-19H,3-7,11H2,1-2H3/t18-,19-,20?/m1/s1 357.16 5315613 BXGC0020621 isorhamnetin 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranoside C28H32O16 UIDGLYUNOUKLBM-ZLADREHTSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 5487249 BXGC0020622 retrorsine C18H25NO6 BCJMNZRQJAVDLD-APNODFILSA-N C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14?,15?,18-/m1/s1 351.17 118701601 BXGC0020623 Heliparvifoline C13H11NO4 LJKPBWHZRNQEMO-UHFFFAOYSA-N COc1c(O)ccc2c1nc1occc1c2OC InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3 245.07 5281846 CHEMBL455007 BXGC0020624 segetalin B C24H32N6O5 VBQDUSUKSGAFMN-OACKDKIBSA-N OC1=N[C@@H](C(C)C)C(=N[C@@H](C)C(=N[C@H](C(=N[C@H](C(=NC1)O)C)O)Cc1c[nH]c2c1cccc2)O)O InChI=1S/C24H32N6O5/c1-12(2)20-24(35)28-14(4)22(33)29-18(9-15-10-25-17-8-6-5-7-16(15)17)23(34)27-13(3)21(32)26-11-19(31)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)/t13-,14-,18-,20-/m0/s1 (3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone 484.24 10345235 CHEMBL386632 BXGC0020625 bruceine C C28H36O12 KCVFVYXSNLKEHU-UIJGDLPGSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(O)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C28H36O12/c1-11(25(3,4)36)7-16(30)40-19-21-27-10-38-28(21,24(35)37-6)22(33)18(32)20(27)26(5)9-14(29)17(31)12(2)13(26)8-15(27)39-23(19)34/h7,13,15,18-22,31-33,36H,8-10H2,1-6H3/b11-7+/t13-,15+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1 564.22 5315509 BXGC0020626 n.a C22H32O7 JSILRCIAUYHSMM-UHNHAYRVSA-N CC(=O)O[C@H]1CC[C@]2(O[C@@]1(C)CCC(=O)[C@@]1(C)CC[C@H](C[C@@H]2O)C(=C)C(=O)O1)C InChI=1S/C22H32O7/c1-13-15-6-9-20(3,28-19(13)26)16(24)7-10-22(5)18(27-14(2)23)8-11-21(4,29-22)17(25)12-15/h15,17-18,25H,1,6-12H2,2-5H3/t15-,17+,18+,20-,21-,22+/m1/s1 408.21 BXGC0020627 Tumerone C15H22O ZMIQNSSHYBJKIL-UHFFFAOYSA-N CC(=CC(=O)CC(C1=CC=C(CC1)C)C)C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13H,6,8,10H2,1-4H3 2-methyl-6-(4-methylcyclohexa-1,3-dien-1-yl)hept-2-en-4-one 218.17 558173 BXGC0020628 [11C]Harmine C13H12N2O BXNJHAXVSOCGBA-JVVVGQRLSA-N [11CH3]Oc1ccc2c(c1)[nH]c1c2ccnc1C InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3/i2-1 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole 212.09 5462124 BXGC0020629 (S)-gamma-Octanolactone C8H14O2 IPBFYZQJXZJBFQ-ZETCQYMHSA-N CCCC[C@H]1CCC(=O)O1 InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3/t7-/m0/s1 (5S)-5-butyloxolan-2-one 142.1 7057972 BXGC0020630 n.a C30H33NO11 NESGKYFUGBYZKP-QZWCVIIJSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C\c1ccc[n+](c1)[C@@H](C(=O)[O-])Cc1ccccc1)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H33NO11/c1-2-19-20(11-10-18-9-6-12-31(14-18)22(28(38)39)13-17-7-4-3-5-8-17)21(27(36)37)16-40-29(19)42-30-26(35)25(34)24(33)23(15-32)41-30/h2-12,14,16,19-20,22-26,29-30,32-35H,1,13,15H2,(H-,36,37,38,39)/b11-10-/t19-,20+,22-,23-,24-,25+,26-,29+, (2S,3R,4S)-4-[(Z)-2-[1-[(1R)-1-carboxy-2-phenylethyl]pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 583.21 76328126 CHEMBL3092666 BXGC0020631 n.a C30H36O12 MAHPANYZARJSAV-AQWLBVFKSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC3=C)OC(=O)[C@@H](Cc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H36O12/c1-12-8-20(39-29(38)18(33)9-15-4-6-16(32)7-5-15)23-14(3)28(37)42-27(23)22-13(2)19(10-17(12)22)40-30-26(36)25(35)24(34)21(11-31)41-30/h4-7,17-27,30-36H,1-3,8-11H2/t17-,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+,30+/m0/s1 588.22 124928645 BXGC0020632 4 alpha-Hydroxy-5-enovatodiolide C20H24O5 UAUBCCRPWFJTQA-OPOAMCISSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@H]2CC[C@](/C=C/CC2=C[C@@H](C1)OC2=O)(C)O InChI=1S/C20H24O5/c1-12-9-15-11-14(19(22)24-15)5-4-7-20(3,23)8-6-16-13(2)18(21)25-17(16)10-12/h4,7,10-11,15-17,23H,2,5-6,8-9H2,1,3H3/b7-4+,12-10+/t15-,16-,17+,20-/m1/s1 344.16 24970925 CHEMBL469683 BXGC0020633 triptotriterpenic acid B C30H48O4 JTBGJQZJEYVBJZ-GRFRUCBCSA-N O[C@@H]1C[C@@](C)(C[C@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CCC1[C@]2(C)CC[C@@H](C1(C)C)O)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21-,22+,23-,26-,27-,28+,29-,30-/m1/s1 (2R,4R,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 472.36 195563 BXGC0020634 (2R,3R)-(+)-Glucodistylin C21H22O12 FVQOMEDMFUMIMO-UTZHSPHRSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19-,20+,21+/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 466.11 14187089 CHEMBL2332678 BXGC0020635 Rhodiocyanoside A C11H17NO6 ZMELGIPFIBWPHX-ZCIPGPJXSA-N OC[C@H]1O[C@@H](OC/C=C(/C#N)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2+/t7-,8-,9+,10-,11-/m1/s1 (E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile 259.11 101514480 BXGC0020636 n.a C22H24O11 CTEWBRLWRVXKPE-QQXOVPSNSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)[C@@H]([C@H](O3)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-30-11-6-12-15(17(26)19(28)21(31-12)9-2-4-10(24)5-3-9)13(7-11)32-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18-25,27-29H,8H2,1H3/t14-,16-,18+,19+,20-,21-,22-/m1/s1 464.13 BXGC0020637 4-hydroxybenzamide C7H7NO2 QXSAKPUBHTZHKW-UHFFFAOYSA-N NC(=O)c1ccc(cc1)O InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10) 4-hydroxybenzamide 137.05 65052 HBD 50106201 CHEMBL123617 BXGC0020638 n.a C25H32O8 APQILVUKFNLFHA-XYHYBEPMSA-N C=C[C@](CC[C@H]([C@@](C(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C)(O)C)O)(O)C InChI=1S/C25H32O8/c1-6-24(4,31)12-11-18(26)25(5,32)22(30)33-14-23(2,3)13-17-19(27)15-9-7-8-10-16(15)20(28)21(17)29/h6-10,18,26,29,31-32H,1,11-14H2,2-5H3/t18-,24-,25+/m1/s1 460.21 BXGC0020639 Lespecyrtin E3 C30H34O5 AJYSQFRTOQQIHC-CUNXSJBXSA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1c1C=CC(Oc1c(c2CC=C(C)C)O)(C)C)C InChI=1S/C30H34O5/c1-16(2)7-9-18-13-21-24(14-23(18)31)33-15-22-25-19-11-12-30(5,6)35-29(19)26(32)20(10-8-17(3)4)28(25)34-27(21)22/h7-8,11-14,22,27,31-32H,9-10,15H2,1-6H3/t22-,27-/m0/s1 474.24 25208431 CHEMBL563180 BXGC0020640 Graphislactone A C16H14O6 SMKUDZVEVLDBSV-UHFFFAOYSA-N COc1cc(O)c2c(c1)c1c(C)cc(c(c1oc2=O)O)OC InChI=1S/C16H14O6/c1-7-4-11(21-3)14(18)15-12(7)9-5-8(20-2)6-10(17)13(9)16(19)22-15/h4-6,17-18H,1-3H3 4,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromen-6-one 302.08 11278036 CHEMBL3962535 BXGC0020641 isohelianol C30H52O PDGUDHUKTNJAMM-GSHMMLCQSA-N OCCC[C@@H]1C(=C(C)C)CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC[C@H]1[C@@H](CCC=C(C)C)C)C InChI=1S/C30H52O/c1-21(2)11-9-12-23(5)25-16-17-30(8)27-15-14-24(22(3)4)26(13-10-20-31)28(27,6)18-19-29(25,30)7/h11,23,25-27,31H,9-10,12-20H2,1-8H3/t23-,25+,26-,27+,28+,29+,30-/m1/s1 3-[(3S,3aS,5aS,6S,9aS,9bR)-3a,5a,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propan-1-ol 428.4 10455281 CHEMBL463551 BXGC0020642 1,3,4-Tri-O-Galloyl-Beta-D-Glucose C27H24O18 YYJNEVBVNQOVIM-BTPAJHBMSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C27H24O18/c28-7-17-22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)21(38)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1 [(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate 636.1 16066749 CHEMBL225624 BXGC0020643 praeruptorin C C24H28O7 UFUVJROSOIXJGR-IULGZIFLSA-N C/C=C(\C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1 [(9R,10R)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate 428.18 5320692 BXGC0020644 Capsianoside VIII C50H84O25 DZLPJAVTYMEVKW-CGNMSBDBSA-N OC[C@H]1O[C@@H](O[C@@](CC/C=C(/CC/C=C(/CC/C=C(\CO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)/C)\C)\C)(C=C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C50H84O25/c1-8-50(7,75-49-44(37(60)33(56)28(19-52)71-49)74-48-41(64)36(59)32(55)27(18-51)70-48)17-11-16-23(3)13-9-12-22(2)14-10-15-24(4)20-66-46-42(65)38(61)43(73-47-40(63)35(58)31(54)26(6)69-47)29(72-46)21-67-45-39(62)34(57)30(53)25(5)68-45/h8,1 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydrox 1084.53 16085808 BXGC0020645 (+)-Phylliroside C27H34O11 KFFCKOBAHMGTMW-UZAJXFTPSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25+,26+,27+/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 534.21 21722933 BXGC0020646 22-cyclohexyldocosan-1-ol C28H56O ZVFNKSWJOWNILX-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCCCC1CCCCC1 InChI=1S/C28H56O/c29-27-23-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-20-24-28-25-21-19-22-26-28/h28-29H,1-27H2 22-cyclohexyldocosan-1-ol 408.43 49797775 CHEMBL1170320 BXGC0020647 Pterolinus C C18H20O5 XZHWXGQZQLTSGY-YPMLDQLKSA-N COc1ccc(cc1O)[C@H]1Oc2c([C@@H]1C)cc(c(c2)OC)OC InChI=1S/C18H20O5/c1-10-12-8-16(21-3)17(22-4)9-15(12)23-18(10)11-5-6-14(20-2)13(19)7-11/h5-10,18-19H,1-4H3/t10-,18-/m0/s1 5-[(2S,3S)-5,6-dimethoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 316.13 53354910 CHEMBL1801600 BXGC0020648 Furan-3-Carbaldehyde C5H4O2 AZVSIHIBYRHSLB-UHFFFAOYSA-N O=Cc1cocc1 InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H furan-3-carbaldehyde 96.02 10351 CHEMBL2228160 BXGC0020649 Epipicropodophyllotoxin acetate C24H24O9 SASVNKPCTLROPQ-NRVXSKMLSA-N COc1c(OC)cc(cc1OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)OC(=O)C InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21+,22+/m0/s1 [(5S,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate 456.14 14160031 BXGC0020650 isolaureline C19H19NO3 GXFOBPWUVXXUIF-HNNXBMFYSA-N COc1ccc2c(c1)C[C@H]1c3c2c2OCOc2cc3CCN1C InChI=1S/C19H19NO3/c1-20-6-5-11-9-16-19(23-10-22-16)18-14-4-3-13(21-2)7-12(14)8-15(20)17(11)18/h3-4,7,9,15H,5-6,8,10H2,1-2H3/t15-/m0/s1 309.14 12311076 CHEMBL389270 BXGC0020651 Ebractenoid F C19H26O2 MKKOUGDVRDZEMO-UPRAQXHNSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CCc1c2cc(O)c(c1C)O)C InChI=1S/C19H26O2/c1-5-18(3)8-9-19(4)13(11-18)6-7-14-12(2)17(21)16(20)10-15(14)19/h5,10,13,20-21H,1,6-9,11H2,2-4H3/t13-,18-,19-/m1/s1 (4bR,7R,8aR)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol 286.19 72793015 CHEMBL3234204 BXGC0020652 n.a C22H34O2 YAEKQWMHIISSGS-KNOXWWKRSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)COC(=O)C InChI=1S/C22H34O2/c1-6-20(3)13-10-18-17(14-20)8-9-19-21(4,15-24-16(2)23)11-7-12-22(18,19)5/h6,14,18-19H,1,7-13,15H2,2-5H3/t18-,19-,20-,21-,22+/m0/s1 330.26 BXGC0020653 JACOBINE C18H25NO6 IAPHXJRHXBQDQJ-LOHAKXRJSA-N O=C1OCC2=CCN3C2C(CC3)OC(=O)[C@@]2(CC(C1(C)O)C)OC2C InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10?,11?,13?,14?,17?,18-/m0/s1 351.17 23303 BXGC0020654 Dopa C9H11NO4 WTDRDQBEARUVNC-UHFFFAOYSA-N OC(=O)C(Cc1ccc(c(c1)O)O)N InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid 197.07 836 4377 CHEMBL351042 BXGC0020655 n.a C26H26O9 MPLRAUGZQHWRFR-KNOQFWTLSA-N COc1cc2c(cc1OC(=O)C)C(=O)[C@H]1[C@@H]([C@@H]2c2cc(OC(=O)C)c(cc2C1)OC)COC(=O)C InChI=1S/C26H26O9/c1-12(27)33-11-20-18-6-15-7-21(31-4)23(34-13(2)28)8-16(15)25(20)17-9-22(32-5)24(35-14(3)29)10-19(17)26(18)30/h7-10,18,20,25H,6,11H2,1-5H3/t18-,20+,25-/m1/s1 482.16 BXGC0020656 D-m-Hydroxymandelic acid C8H8O4 OLSDAJRAVOVKLG-SSDOTTSWSA-N OC(=O)[C@@H](c1cccc(c1)O)O InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m1/s1 (2R)-2-hydroxy-2-(3-hydroxyphenyl)acetic acid 168.04 13358352 BXGC0020657 n.a C13H20O4 AQBDNVSAYLLLQP-YCAYXCTESA-N CCC[C@H](C(=O)/C=C/C[C@@H]1OC(=O)C[C@H]1C)O InChI=1S/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-10,12,14H,3,5,7-8H2,1-2H3/b6-4+/t9-,10-,12+/m1/s1 240.14 BXGC0020658 indicine C15H25NO5 SFVVQRJOGUKCEG-DNVSUFBTSA-N O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1 [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 299.17 12310804 BXGC0020659 Kulolactone C30H46O3 AYOVZEOJTGGNGA-GMUUJQFQSA-N CC(=CCCC1C(=O)O[C@@H]2C1C1(C)CCC3C(=CCC4[C@]3(C)CC[C@H](C4(C)C)O)[C@]1(C2)C)C InChI=1S/C30H46O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-25,31H,8,10,12-17H2,1-7H3/t19?,20?,22-,23?,24+,25?,28+,29?,30+/m0/s1 454.34 5318868 BXGC0020660 Salvianolic acid H C27H22O12 HFTLCJIFEZUOCR-RAXODLQLSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O/C(=C\c1ccc(c(c1)O)O)/C(=O)O)O InChI=1S/C27H22O12/c28-17-5-2-15(9-20(17)31)12-23(26(34)35)38-22-11-14(1-7-19(22)30)4-8-25(33)39-24(27(36)37)13-16-3-6-18(29)21(32)10-16/h1-12,24,28-32H,13H2,(H,34,35)(H,36,37)/b8-4+,23-12-/t24-/m1/s1 (2R)-2-[(E)-3-[3-[(Z)-1-carboxy-2-(3,4-dihydroxyphenyl)ethenoxy]-4-hydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 538.11 10052949 CHEMBL463829 BXGC0020661 Endiandrin A C20H24O4 QDBUCXMBHJMGCN-HIGYNYDNSA-N COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@@H]([C@H]1c1ccc(c(c1)OC)O)C InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1 4-[(1R,2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenol 328.17 16756780 50216277 CHEMBL228274 BXGC0020662 ethyl mandelate C10H12O3 SAXHIDRUJXPDOD-UHFFFAOYSA-N CCOC(=O)C(c1ccccc1)O InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3 ethyl 2-hydroxy-2-phenylacetate 180.08 13050 CHEMBL165662 BXGC0020663 Beiwutine C33H45NO12 GPTAWZLFSGYZGC-JDMPSTDXSA-N COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22-,23+,24?,25+,26-,27+,29+, 647.29 21627927 BXGC0020664 n.a C43H70O17 RCKVJQIKSTUOAC-QVAUOTGISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)C[C@@]4([C@H](C3(CO)CO)CC[C@@]3([C@@H]4CC=C4[C@]3(C)C[C@@H]([C@@]3([C@H]4CC(C)(C)CC3)C(=O)OC)O)C)C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C43H70O17/c1-38(2)11-12-43(37(55)56-6)21(13-38)20-7-8-25-39(3)14-22(47)34(42(18-45,19-46)26(39)9-10-40(25,4)41(20,5)15-27(43)48)60-36-33(54)31(52)29(50)24(59-36)17-57-35-32(53)30(51)28(49)23(16-44)58-35/h7,21-36,44-54H,8-19H2,1-6H3/t21-,22-,23+,2 858.46 BXGC0020665 maytenone C40H60O4 XIBQGXZPEAWMMS-JKOYJTFMSA-N CC([C@]1(O)C(=O)[C@@H]2C3=C([C@H]1[C@@H]1[C@@]42CC[C@@H]2[C@](C4=CC(=O)[C@@]1(O)C(C)C)(C)CCCC2(C)C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C InChI=1S/C40H60O4/c1-22(2)39(43)28(41)21-27-36(9)18-11-16-35(7,8)26(36)15-20-38(27)31-29-24(30(32(38)39)40(44,23(3)4)33(31)42)13-14-25-34(5,6)17-12-19-37(25,29)10/h21-23,25-26,30-32,43-44H,11-20H2,1-10H3/t25-,26-,30-,31-,32+,36-,37-,38-,39-,40+/m0/s1 604.45 44558957 CHEMBL503196 BXGC0020666 Campherenol C15H26O SGAYOTORECIFCJ-UHFFFAOYSA-N CC(=CCCC1(C)C2CCC1(C)C(C2)O)C InChI=1S/C15H26O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3 4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol 222.2 5315645 BXGC0020667 (Z)-3-Ethylidene-6,7-Dimethoxyphthalide C12H12O4 TWRVIBBQOKJIPK-YWEYNIOJSA-N C/C=C/1\OC(=O)c2c1ccc(c2OC)OC InChI=1S/C12H12O4/c1-4-8-7-5-6-9(14-2)11(15-3)10(7)12(13)16-8/h4-6H,1-3H3/b8-4- (3Z)-3-ethylidene-6,7-dimethoxy-2-benzofuran-1-one 220.07 25135577 CHEMBL508455 BXGC0020668 Dihydroluvangetin C15H16O4 DNCGLORTTICGDM-UHFFFAOYSA-N COc1c2OC(C)(C)CCc2cc2c1oc(=O)cc2 InChI=1S/C15H16O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-5,8H,6-7H2,1-3H3 10-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one 260.1 11482357 BXGC0020669 n.a C32H22O10 XJCNROQMIZQKRX-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)O InChI=1S/C32H22O10/c1-39-18-9-5-16(6-10-18)32-29(31(38)26-20(34)11-19(40-2)12-24(26)42-32)28-22(36)14-25-27(30(28)37)21(35)13-23(41-25)15-3-7-17(33)8-4-15/h3-14,33-34,36-37H,1-2H3 566.12 BXGC0020670 palustrine C17H31N3O2 YBZUGUWOQLUNKD-PMPSAXMXSA-N CC[C@@H]([C@@H]1CC=C[C@H]2N1CCCNCCCCN=C(C2)O)O InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1 (13S,17S)-17-[(1S)-1-hydroxypropyl]-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one 309.24 442867 BXGC0020671 cytochalasin H C30H39NO5 NAEWXXDGBKTIMN-JIIHXHDGSA-N CC(=O)OC1/C=C/C(C)(O)CC(C/C=C\C2C31C(=NC(C3C(C)C(=C)C2O)Cc1ccccc1)O)C InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9-,15-14+ 493.28 17751001 BXGC0020672 n.a C63H106O36 CEYXTYKXXLDNGD-OCASGUFXSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@]3(O)CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C63H106O36/c1-21(20-87-54-45(80)41(76)36(71)29(14-64)89-54)5-10-63(86)22(2)35-27(99-63)11-25-23-6-9-62(85)13-28(26(70)12-61(62,4)24(23)7-8-60(25,35)3)88-55-48(83)44(79)50(34(19-69)94-55)95-59-53(52(40(75)33(18-68)93-59)97-57-47(82)43(78)38(73)31( 1438.65 101584205 BXGC0020673 Nepodin C13H12O3 DMLHPCALHMPJHS-UHFFFAOYSA-N CC(=O)c1c(C)cc2c(c1O)c(O)ccc2 InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3 1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone 216.08 100780 50015232 CHEMBL508681 BXGC0020674 3,4',5,7-Tetrahydroxy-3',5'-dimethoxy-6-beta-D-glucopyranosylflavone C23H24O13 MYNFZWCOUVQEMY-WGZQPDPOSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c(c(o2)c1cc(OC)c(c(c1)OC)O)O InChI=1S/C23H24O13/c1-33-10-3-7(4-11(34-2)15(10)26)22-20(31)18(29)14-9(35-22)5-8(25)13(17(14)28)23-21(32)19(30)16(27)12(6-24)36-23/h3-5,12,16,19,21,23-28,30-32H,6H2,1-2H3/t12-,16-,19+,21-,23+/m1/s1 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 508.12 101713180 BXGC0020675 (+)-2-N-Methyltetrandrine C39H45N2O6 VCYHETOWRGYJEE-FLDQDSGZSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C4Cc1ccc(Oc4cc(C[C@@H]3[N+](CC2)(C)C)ccc4OC)cc1)C InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-34-20-25(10-13-32(34)42-4)19-31-37-27(15-17-41(31,2)3)22-36(44-6)38(45-7)39(37)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30?,31-/m0/s1 637.33 5319785 BXGC0020676 Vibsanin Q C26H40O5 TVVRWBNLBVCRPH-XYBUGXQZSA-N COC(/C=C/C[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@]2(C)O[C@H]2CC/C(=C\C1)/CO)(C)C InChI=1S/C26H40O5/c1-19(2)17-23(28)30-21-12-16-25(5,14-8-13-24(3,4)29-7)15-11-20(18-27)9-10-22-26(21,6)31-22/h8,11-13,16-17,21-22,27H,9-10,14-15,18H2,1-7H3/b13-8+,16-12+,20-11+/t21-,22+,25+,26+/m1/s1 [(1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7-[(E)-4-methoxy-4-methylpent-2-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-10-yl] 3-methylbut-2-enoate 432.29 11154724 CHEMBL470762 BXGC0020677 trans-Deacetylkumausyne C15H21BrO2 RMJPNJYVWXJAHL-ZZBMQANISA-N CC/C=C/C[C@H]([C@@H]1O[C@@H]([C@@H](C1)O)C/C=C/C#C)Br InChI=1S/C15H21BrO2/c1-3-5-7-9-12(16)15-11-13(17)14(18-15)10-8-6-4-2/h2,5-8,12-15,17H,3,9-11H2,1H3/b7-5+,8-6+/t12-,13-,14-,15-/m1/s1 (2R,3R,5R)-5-[(E,1R)-1-bromohex-3-enyl]-2-[(E)-pent-2-en-4-ynyl]oxolan-3-ol 312.07 11758790 BXGC0020678 n.a C30H50O2 UBUHIKQRNDOKCZ-SJNJVGBPSA-N O[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@H]1CC2)(C)C)O)C)C InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22+,23-,24+,27+,28-,29+,30+/m0/s1 442.38 BXGC0020679 n.a C68H50O44 WYLNVJZLDIPDSS-WXZXAZFGSA-N OC[C@H]1O[C@H]2OC(=O)c3cc(O)c(c(c3)O)Oc3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H](OC(=O)c4cc(Oc5c(C(=O)O[C@@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)c(O)c(c4)O)O[C@H]1[C@H]([C@@H]3OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC1)cc(c(c2O)O)O)O InChI=1S/C68H50O44/c69-13-35-46(88)55(107-59(93)15-1-23(70)39(81)24(71)2-15)57-67(103-35)111-61(95)17-6-32(79)53(33(80)7-17)105-52-22(12-31(78)45(87)50(52)92)66(100)110-58-56(108-60(94)16-3-25(72)40(82)26(73)4-16)54-36(14-101-63(97)19-9-28(75)42(84)47(89) 1570.17 73347288 CHEMBL2375776 BXGC0020680 Mandelic Acid C8H8O3 IWYDHOAUDWTVEP-UHFFFAOYSA-N OC(c1ccccc1)C(=O)O InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) 2-hydroxy-2-phenylacetic acid 152.05 1292 92715 CHEMBL1609 BXGC0020681 Cycloparviflorolide C15H22O6 ZONFVJPXGVRFIV-CADPAKQESA-N O=C1OC[C@]2([C@]34[C@@]([C@H]1O)(C[C@@]([C@]2(C)O)(O4)O)[C@@H](C)CC3)C InChI=1S/C15H22O6/c1-8-4-5-14-11(2)7-20-10(17)9(16)13(8,14)6-15(19,21-14)12(11,3)18/h8-9,16,18-19H,4-7H2,1-3H3/t8-,9-,11+,12+,13-,14-,15-/m0/s1 298.14 101151014 BXGC0020682 n.a C22H24O10 YRIBLYNKVATTRE-RURWLCLQSA-N COc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C22H24O10/c1-8-3-10-15(12(24)4-8)18(27)16-11(5-9(31-2)6-13(16)25)22(10,30)21-20(29)19(28)17(26)14(7-23)32-21/h3-6,14,17,19-21,23-26,28-30H,7H2,1-2H3/t14-,17-,19+,20-,21-,22+/m1/s1 (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one 448.14 71681568 CHEMBL2397917 BXGC0020683 n.a C41H62O14 UTQDRWSHVALSEO-NCJTUNOMSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@]5([C@@H]3[C@@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21-,22 778.41 BXGC0020684 n.a C15H12N2O3 GXVUHSUKBMPNDW-UHFFFAOYSA-N COc1ccc2c(c1)n1C(=O)CCc3c1c2ccn3=O InChI=1S/C15H12N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-3,6-8H,4-5H2,1H3 268.08 BXGC0020685 Decyl decanoate C20H40O2 XAKXZZPEUKNHMA-UHFFFAOYSA-N CCCCCCCCCCOC(=O)CCCCCCCCC InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 decyl decanoate 312.3 74247 BXGC0020686 bismorphine A C34H36N2O6 CPYIEKQJQMBWIB-SQILNHJXSA-N CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1c1cc(O)c2c3c1C[C@H]1N(C)CC[C@@]43[C@H]1C=C[C@@H]([C@@H]4O2)O)O InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(39)13-15(17(27(29)33)11-21(19)35)16-14-26(40)30-28-18(16)12-22-20-4-6-24(38)32(42-30)34(20,28)8-10-36(22)2/h3-6,13-14,19-24,31-32,37-40H,7-12H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/ (4R,4aR,7S,7aR,12bS)-11-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-yl]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 568.26 101016063 BXGC0020687 Isodaucenoic acid C15H22O2 XGIXSMYBMGPSNO-IPYPFGDCSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CCC(=CC2)C(=O)O)C InChI=1S/C15H22O2/c1-10(2)12-7-9-15(3)8-6-11(14(16)17)4-5-13(12)15/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/t12-,13+,15+/m1/s1 (3S,3aS,8aR)-8a-methyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carboxylic acid 234.16 15109130 BXGC0020688 n.a C29H46O2 WCDVLDYKHQSQHS-FCFDOHBISA-N CC[C@H](/C=C\[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C InChI=1S/C29H46O2/c1-7-19(2)8-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-20,23-27H,7,11-18H2,1-6H3/b9-8-/t19-,20-,23+,24-,25-,26-,27-,28+,29-/m1/s1 426.35 BXGC0020689 8-Hydroxycannabinol C21H26O3 XUERFRQVGLONMR-UHFFFAOYSA-N CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)c(c1)O)(C)C InChI=1S/C21H26O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-12,22-23H,5-8H2,1-4H3 6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,8-diol 326.19 44241652 CHEMBL550897 BXGC0020690 Methyl sinapate C12H14O5 JHLPYWLKSLVYOI-UHFFFAOYSA-N COC(=O)C=Cc1cc(OC)c(c(c1)OC)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3 methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 238.08 159894 BXGC0020691 PDSP1_000624 C19H19NO4 LODGIKWNLDQZBM-GFCCVEGCSA-N COc1ccc2c(c1O)c1c3OCOc3cc3c1[C@@H](C2)N(C)CC3 InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m1/s1 325.13 23928169 BXGC0020692 Mukurozioside Ib C44H74O24 OUMVTVIIJUIDOO-RHRYVTTBSA-N OC[C@H]1O[C@@H](O/C=C(/CC/C=C(/CC/C=C(\CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)O)O)/C)\C)\C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C44H74O24/c1-17(9-7-11-18(2)15-59-43-38(33(55)28(50)23(13-45)64-43)67-41-35(57)31(53)26(48)21(5)62-41)10-8-12-19(3)16-60-44-39(68-42-36(58)32(54)27(49)22(6)63-42)37(29(51)24(14-46)65-44)66-40-34(56)30(52)25(47)20(4)61-40/h10-11,16,20-58H,7-9,12-1 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1E,5E,9Z)-11-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R 986.46 11968777 BXGC0020693 1-O-(4-Hydroxycinnamoyl)-L-glycerol C12H14O5 YUQSZTOOHLGKGG-GQOHGMTASA-N OC[C@@H](COC(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+/t11-/m0/s1 [(2S)-2,3-dihydroxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 238.08 13965854 BXGC0020694 Betonicine C7H13NO3 MUNWAHDYFVYIKH-NTSWFWBYSA-N O[C@H]1C[C@@H]([N+](C1)(C)C)C(=O)[O-] InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1 (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate 159.09 6604261 CHEMBL1373466 BXGC0020695 2-Hydroxystearate C18H36O3 KIHBGTRZFAVZRV-KRWDZBQOSA-N CCCCCCCCCCCCCCCC[C@@H](C(=O)O)O InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1 (2S)-2-hydroxyoctadecanoic acid 300.27 439887 BXGC0020696 Naringenin-4'-glucoside-7-rutinoside C33H42O19 KQUWJUNIYQVHCG-FWHGTRFCSA-N OC[C@H]1O[C@H](Oc2ccc(cc2)C2CC(=O)c3c(O2)cc(cc3O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3/t11-,17?,19+,20+,22-,23-,24+, 5-hydroxy-2-[4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 742.23 11968792 BXGC0020697 physalin O C28H32O10 QFAOFAWTSOFSQA-CXIAJCDZSA-N OC1C=C2CC=CC(=O)[C@@]2(C2C1C1(O)OC34[C@@H](C1=O)[C@]1(C)C[C@H](C4(C)OC(=O)[C@]3(CC2)O)OC(=O)[C@H]1C)C InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14?,15?,17-,18?,19+,23-,24+,25?,26+,27?,28?/m1/s1 528.2 6712225 BXGC0020698 n.a C31H48O6 YBPCEJJDLIQWTB-BZWRLGBTSA-N CCOC(=O)[C@]12CCC3=C([C@@H]2CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O)O InChI=1S/C31H48O6/c1-7-37-26(36)31-13-10-19-18(20(31)16-27(2,3)14-15-31)8-9-22-28(19,4)12-11-23-29(22,5)17-21(32)24(33)30(23,6)25(34)35/h20-24,32-33H,7-17H2,1-6H3,(H,34,35)/t20-,21-,22-,23+,24-,28-,29+,30-,31+/m0/s1 516.35 BXGC0020699 Epheneranthol C C15H14O4 LOICISWPCCICIA-UHFFFAOYSA-N COc1c2c(CCc3c2c(O)ccc3)cc(c1O)O InChI=1S/C15H14O4/c1-19-15-13-9(7-11(17)14(15)18)6-5-8-3-2-4-10(16)12(8)13/h2-4,7,16-18H,5-6H2,1H3 4-methoxy-9,10-dihydrophenanthrene-2,3,5-triol 258.09 46871898 CHEMBL1085501 BXGC0020700 n.a C38H40N4O3 MFYUSCFKSDCLMG-VNLLGIPMSA-N O=N12CC[C@]34[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2c3cccc2)[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N5c5ccccc5[C@]52CCN([C@H]5C4)C3)C1 InChI=1S/C38H40N4O3/c43-42-14-12-38-26-6-2-4-8-28(26)41-34(38)32-24(18-30(38)42)22(20-42)10-16-45-36(32)40-27-7-3-1-5-25(27)37-11-13-39-19-21-9-15-44-35(41)31(33(37)40)23(21)17-29(37)39/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,3 600.31 BXGC0020701 n.a C14H22O DXFCFHRPCRADJT-NBUROMFUSA-N O=C/C(=C/C=C/[C@H](CCC=C(C)C)C)/C InChI=1S/C14H22O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h6-7,9-11,13H,5,8H2,1-4H3/b9-6+,14-10+/t13-/m0/s1 206.17 BXGC0020702 dihydrosamidine C21H24O7 ALKTVPFKDYZFGA-WOJBJXKFSA-N CC(CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1 [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate 388.15 442128 CHEMBL3039391 BXGC0020703 Ginsenoside F1 C36H62O9 XNGXWSFSJIQMNC-FIYORUNESA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,3 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol 638.44 9809542 CHEMBL584011 BXGC0020704 Cappariloside A C16H18N2O6 ZVFUTZQNUQUJLW-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cccc3c2c(CC#N)c[nH]3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18N2O6/c17-5-4-8-6-18-9-2-1-3-10(12(8)9)23-16-15(22)14(21)13(20)11(7-19)24-16/h1-3,6,11,13-16,18-22H,4,7H2/t11-,13-,14+,15-,16-/m1/s1 2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile 334.12 11232900 BXGC0020705 mulberrofuran G C34H26O8 MJJWBJFYYRAYKU-RKVAXOFUSA-N CC1=C[C@H]2c3c(O)cc(cc3O[C@@]3([C@H]2C(C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23?,24-,33-,34+/m0/s1 562.16 118701648 BXGC0020706 Dithioerythritol C4H10O2S2 VHJLVAABSRFDPM-ZXZARUISSA-N SC[C@H]([C@H](CS)O)O InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ (2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol 154.01 439352 DB01692 DTU CHEMBL1232391 BXGC0020707 alizarin 1-methyl ether C15H10O4 VRGZEPNGEFBVIZ-UHFFFAOYSA-N COc1c(O)ccc2c1C(=O)c1c(C2=O)cccc1 InChI=1S/C15H10O4/c1-19-15-11(16)7-6-10-12(15)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,16H,1H3 2-hydroxy-1-methoxyanthracene-9,10-dione 254.06 80309 CHEMBL446748 BXGC0020708 n.a C21H24O12 HFBOUEPGAQXQJC-PEVLUNPASA-N OCc1ccc(c(c1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)OC InChI=1S/C21H24O12/c1-30-13-3-2-9(7-22)4-14(13)32-21-19(28)18(27)17(26)15(33-21)8-31-20(29)10-5-11(23)16(25)12(24)6-10/h2-6,15,17-19,21-28H,7-8H2,1H3/t15-,17-,18+,19-,21-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 468.13 11328835 CHEMBL1939389 BXGC0020709 oxypaeoniflora C23H28O12 FCHVXNVDFYXLIL-UHFFFAOYSA-N OCC1OC(OC23CC4C3(COC(=O)c3ccc(cc3)O)C3OC2(C)CC4(O3)O)C(C(C1O)O)O InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3 496.16 429559 BXGC0020710 n.a C30H26O14 RTEDIEITOBJPNI-MDPSILPBSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24-,27-,28+,29+/m0/s1 (2R,3S)-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 610.13 13831068 CHEMBL2414346 BXGC0020711 Mukagolactone C13H12O3 OWCTVBRRMYZRSU-UHFFFAOYSA-N O=C1OCCc2c1cc1CCC(=O)c1c2C InChI=1S/C13H12O3/c1-7-9-4-5-16-13(15)10(9)6-8-2-3-11(14)12(7)8/h6H,2-5H2,1H3 5-methyl-3,4,7,8-tetrahydrocyclopenta[g]isochromene-1,6-dione 216.08 5319912 BXGC0020712 n.a C20H26O5 DABNHTIHCPBNAM-LSQGVVCQSA-N O[C@@H]1C[C@@]23OCC(=O)C2=CCC[C@@H]3[C@@]([C@@H]1C)(C)C[C@H](c1cocc1)O InChI=1S/C20H26O5/c1-12-15(21)9-20-14(17(23)11-25-20)4-3-5-18(20)19(12,2)8-16(22)13-6-7-24-10-13/h4,6-7,10,12,15-16,18,21-22H,3,5,8-9,11H2,1-2H3/t12-,15-,16-,18-,19+,20-/m1/s1 346.18 BXGC0020713 5-Methoxymaculine C14H11NO5 GJMFVFKPADGXCP-UHFFFAOYSA-N COc1c2OCOc2cc2c1c(OC)c1c(n2)occ1 InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-8-5-9-12(20-6-19-9)13(17-2)10(8)11/h3-5H,6H2,1-2H3 273.06 637256 CHEMBL461610 BXGC0020714 chebulinic acid C41H32O27 YGVHOSGNOYKRIH-ZYGXXAJQSA-N OC(=O)C[C@@H]1C(=O)OC2C(COC(=O)c3cc(O)c(c(c3)O)O)OC(C(C2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3C1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31 956.11 367138 BXGC0020715 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxy-phenyl]ethanone C18H24O4 WUUWWSKCOZFPAB-MDWZMJQESA-N C/C(=C\COc1cc(O)cc(c1C(=O)C)O)/CCC=C(C)C InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-22-17-11-15(20)10-16(21)18(17)14(4)19/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+ 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]ethanone 304.17 10957682 CHEMBL255247 BXGC0020716 Bruceine A C26H34O11 LPZSTPCYWWRQFU-VILODJCFSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 522.21 160006 CHEMBL250451 BXGC0020717 CATUNAROSIDE C C54H88O23 SVGKMGNAYFERDG-ZSJIPZQCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@H](O)C(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H] InChI=1S/C54H88O23/c1-22-31(58)35(62)38(65)44(70-22)76-42-41(75-45-39(66)36(63)32(59)24(19-55)71-45)34(61)26(21-57)73-47(42)74-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-30-43(68)49(2,3)15-17-54(30,18-16-52(23,53)7)48(69)77-46-40(67)37(64)33(60)2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5- 1104.57 56595479 CHEMBL2272410 BXGC0020718 notoginsenoside R1 C47H80O18 LLPWNQMSUYAGQI-OOSPGMBYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1 (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahyd 932.53 441934 CHEMBL507115 BXGC0020719 Decyl propionate C13H26O2 HUOYUOXEIKDMFT-UHFFFAOYSA-N CCCCCCCCCCOC(=O)CC InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-15-13(14)4-2/h3-12H2,1-2H3 decyl propanoate 214.19 229385 BXGC0020720 Lespeflorin A3 C30H34O4 SAZBMMMZQLNWMN-MHZLTWQESA-N CC(=CCc1c2O[C@@H](CC(=O)c2cc(c1O)CC=C(C)C)c1ccc2c(c1)C=CC(O2)(C)C)C InChI=1S/C30H34O4/c1-18(2)7-9-22-16-24-25(31)17-27(33-29(24)23(28(22)32)11-8-19(3)4)20-10-12-26-21(15-20)13-14-30(5,6)34-26/h7-8,10,12-16,27,32H,9,11,17H2,1-6H3/t27-/m0/s1 (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 458.25 25243166 CHEMBL550552 BXGC0020721 n.a C17H24O8 SCOBOZBTFMWPOO-NQNKBUKLSA-N COCC=Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O8/c1-22-7-3-4-10-5-6-11(12(8-10)23-2)24-17-16(21)15(20)14(19)13(9-18)25-17/h3-6,8,13-21H,7,9H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1 356.15 BXGC0020722 AILANTHINONE C25H34O9 GCIFFNDSOLTCAI-DXMFCDSTSA-N CCC(C(=O)O[C@H]1C(=O)O[C@H]2C34[C@@H]1[C@@H](C)C(O)[C@](C4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)C InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18?,19-,22?,23-,24?,25-/m1/s1 478.22 11754815 BXGC0020723 n.a C24H26O12 GPCKIXOOCSOBEC-XAFDCTGCSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C24H26O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)34-12-6-14(27)20-15(28)8-16(35-18(20)7-12)11-3-4-13(26)17(5-11)32-2/h3-7,16,19,21-24,26-27,29-31H,8-9H2,1-2H3/t16-,19-,21+,22-,23-,24+/m0/s1 506.14 BXGC0020724 Insularine C38H40N2O6 DPLLCJFNXPKFPB-FQLXRVMXSA-N COc1c(OC)cc2c3c1Oc1ccc(cc1)C[C@H]1N(C)CCc4c1c1Oc5ccc(C[C@H]3N(CC2)C)cc5COc1c(c4)OC InChI=1S/C38H40N2O6/c1-39-14-13-25-20-32(42-4)36-38-34(25)28(39)17-22-6-9-27(10-7-22)45-37-33-24(19-31(41-3)35(37)43-5)12-15-40(2)29(33)18-23-8-11-30(46-38)26(16-23)21-44-36/h6-11,16,19-20,28-29H,12-15,17-18,21H2,1-5H3/t28-,29-/m1/s1 620.29 10348927 BXGC0020725 (3R,5R)-3,5-Dihydroxy-1,7-Bis(4-Hydroxyphenyl)Heptane 3-O-Beta-D-Glucopyranoside C25H34O9 WRUJLWFLDOUUHV-UYJXDEQJSA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,19-32H,5-6,11-14H2/t19-,20-,21-,22-,23+,24-,25-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 478.22 10896097 50394343 CHEMBL516827 BXGC0020726 (4S)-4,4a,5,6,7,8,8a,9-Octahydro-3,4abeta,5beta-trimethyl-9-oxonaphtho[2,3-b]furan-4beta,8alpha,8abeta-triol 4-[(Z)-2-methyl-2-butenoate]8-acetate C22H28O7 NRBUYLCVCQRAEM-WUDAXFLVSA-N C/C=C(\C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]2([C@@]1(C)[C@@H](C)CC[C@@H]2OC(=O)C)O)/C InChI=1S/C22H28O7/c1-7-11(2)20(25)29-19-16-12(3)10-27-17(16)18(24)22(26)15(28-14(5)23)9-8-13(4)21(19,22)6/h7,10,13,15,19,26H,8-9H2,1-6H3/b11-7-/t13-,15-,19+,21-,22-/m0/s1 [(4S,4aS,5S,8S,8aS)-8-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 404.18 101606405 BXGC0020727 3-METHYLNONANE C10H22 PLZDDPSCZHRBOY-UHFFFAOYSA-N CCCCCCC(CC)C InChI=1S/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3 3-methylnonane 142.17 22202 BXGC0020728 (23S,24S)-1beta-[2-O-(4-O-Acetyl-alpha-L-rhamnopyranosyl)-alpha-L-arabinopyranosyloxy]-5alpha-spirosta-5,25(27)-diene-3beta,23,24-triol C40H60O15 TVRSJBQDPYIKKM-IVTAWANVSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC(=O)C)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O)C)C1)C InChI=1S/C40H60O15/c1-16-14-50-40(35(48)29(16)44)17(2)28-26(55-40)13-24-22-8-7-20-11-21(42)12-27(39(20,6)23(22)9-10-38(24,28)5)53-37-34(30(45)25(43)15-49-37)54-36-32(47)31(46)33(18(3)51-36)52-19(4)41/h7,17-18,21-37,42-48H,1,8-15H2,2-6H3/t17-,18-,21+,22+,2 780.39 10509454 CHEMBL509755 BXGC0020729 (3R,9S)-Megastigman-5-Ene-3,9-Diol 3-O-Beta-D-Glucopyranoside C19H34O7 UJRMJTIXXKZFGB-AHDKKFSPSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)CC[C@@H](O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14+,15+,16-,17+,18+/m0/s1 (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 374.23 10904843 CHEMBL2407700 BXGC0020730 n.a C48H72O21 HJFOOTRGDAPZMV-HXKWQIPTSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]2(C)CC[C@]3([C@@H](C2)C2=CC(=O)[C@@H]4[C@@]([C@@]2(CC3)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36, 984.46 BXGC0020731 Valerianol C15H26O MQWIFDHBNGIVPO-KYOSRNDESA-N C[C@@H]1CCC=C2[C@@]1(C)C[C@@H](CC2)C(O)(C)C InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1 2-[(2R,8R,8aS)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]propan-2-ol 222.2 9859337 BXGC0020732 Isoverticine C27H45NO3 IUKLSMSEHKDIIP-RZNVUHDWSA-N O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1 431.34 21573744 BXGC0020733 radicamine A C12H17NO5 NEAQPVOYHYPSER-BVALORAHSA-N OC[C@@H]1N[C@H]([C@@H]([C@H]1O)O)c1ccc(c(c1)O)OC InChI=1S/C12H17NO5/c1-18-9-3-2-6(4-8(9)15)10-12(17)11(16)7(5-14)13-10/h2-4,7,10-17H,5H2,1H3/t7-,10-,11-,12-/m0/s1 (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol 255.11 10083681 CHEMBL454551 BXGC0020734 n.a C25H16O12 MRNNMFMPNANLHB-SJHORNLWSA-N COC1=CC(=O)c2c(C1=O)c(O)c1c(c2O)[C@@H]([C@@]2(O1)Oc1c(O)c3c(cc1[C@@H]1[C@H]2O1)cc(oc3=O)C)O InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3/t20-,22+,23-,25+/m1/s1 508.06 BXGC0020735 n.a C27H36O9 TVQKRQLDABKLDX-RBVRWQSPSA-N COC(=O)C[C@H]([C@@]1(C)[C@@H](CC(=O)[C@@]2([C@H]1CC[C@@]1([C@@]32O[C@H]3C(=O)O[C@H]1c1cocc1)C)C)C(O)(C)C)O InChI=1S/C27H36O9/c1-23(2,32)16-11-18(29)26(5)15(25(16,4)17(28)12-19(30)33-6)7-9-24(3)20(14-8-10-34-13-14)35-22(31)21-27(24,26)36-21/h8,10,13,15-17,20-21,28,32H,7,9,11-12H2,1-6H3/t15-,16-,17+,20-,21-,24-,25+,26-,27-/m0/s1 504.24 BXGC0020736 n.a C30H30O5 LRSSYIWAUGXOKG-UHFFFAOYSA-N COc1cccc(c1)CCc1cc(OC)c(c(c1Cc1ccc(cc1)O)O)Cc1ccc(cc1)O InChI=1S/C30H30O5/c1-34-26-5-3-4-20(16-26)6-11-23-19-29(35-2)28(18-22-9-14-25(32)15-10-22)30(33)27(23)17-21-7-12-24(31)13-8-21/h3-5,7-10,12-16,19,31-33H,6,11,17-18H2,1-2H3 470.21 BXGC0020737 Protoapigenone C15H10O6 DLMOVPAUHQQYHA-UHFFFAOYSA-N O=C1C=CC(C=C1)(O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C15H10O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-7,17-18,20H 5,7-dihydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)chromen-4-one 286.05 11644907 43766 CHEMBL414890 BXGC0020738 3,7,11-Trimethyldodeca-1,7,10-trien-3-ol-9-one C15H24O2 OTRVEZNVCKAIQL-ACCUITESSA-N C=CC(CCC/C(=C/C(=O)C=C(C)C)/C)(O)C InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,10-11,17H,1,7-9H2,2-5H3/b13-11+ (5E)-10-hydroxy-2,6,10-trimethyldodeca-2,5,11-trien-4-one 236.18 5322107 BXGC0020739 Humulene epoxide II C15H24O QTGAEXCCAPTGLB-UOAUIWSESA-N C/C/1=C\CC(C)(C)/C=C/C[C@@]2([C@@H](CC1)O2)C InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1 (1R,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene 220.18 10704181 CHEMBL3120651 BXGC0020740 Pingpeimine A C27H45NO5 IDFMBIWPULRZOJ-TYQDDMJRSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@@]1(O)C[C@@H]([C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2C1(C)O)O)C InChI=1S/C27H45NO5/c1-14-4-5-23-26(3,32)24-16(13-28(23)12-14)17-9-18-19(27(17,33)11-22(24)31)10-21(30)20-8-15(29)6-7-25(18,20)2/h14-24,29-33H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24+,25+,26?,27-/m0/s1 463.33 5320601 BXGC0020741 alpha-Trihydroxy coprostanic acid C26H44O5 FFKCDLGZUKVOSI-DFWSKRRBSA-N OC1CC[C@]2([C@@H](C1)CC(C1C2CC(O)C2C1CCC2C(CCCC(C(=O)O)C)C)O)C InChI=1S/C26H44O5/c1-14(5-4-6-15(2)25(30)31)18-7-8-19-23(18)22(29)13-20-24(19)21(28)12-16-11-17(27)9-10-26(16,20)3/h14-24,27-29H,4-13H2,1-3H3,(H,30,31)/t14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24?,26-/m0/s1 2-methyl-6-[(5S,10S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid 436.32 5322053 BXGC0020742 n.a C20H33BrO ANWHCRZHFKQLIE-JYBIWHBTSA-N C=C[C@@](CCC1=C(C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)Br)(O)C InChI=1S/C20H33BrO/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,16-17,22H,1,8-13H2,2-6H3/t16-,17-,19+,20+/m1/s1 368.17 138966930 BXGC0020743 n.a C7H8NO2 LGYASGAEVNLZSO-UHFFFAOYSA-N CN1[CH]C=CC(=C1)C(=O)O InChI=1S/C7H8NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3,(H,9,10) 139.06 BXGC0020744 n.a C23H24O6 RRWBGJAHMCDNMY-FPTDNZKUSA-N COc1cc2CC[C@@H]3[C@H](C(=O)c2cc1OC)c1cc(OC)c(cc1CC3=O)OC InChI=1S/C23H24O6/c1-26-18-8-12-5-6-14-17(24)7-13-9-19(27-2)20(28-3)10-15(13)22(14)23(25)16(12)11-21(18)29-4/h8-11,14,22H,5-7H2,1-4H3/t14-,22-/m0/s1 396.16 BXGC0020745 hecogenin C27H42O4 QOLRLLFJMZLYQJ-LOBDNJQFSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1 430.31 91453 CHEMBL3185544 BXGC0020746 2,5,6-Trimethyldecane C13H28 HBEWRUSPWIMDCH-UHFFFAOYSA-N CCCCC(C(CCC(C)C)C)C InChI=1S/C13H28/c1-6-7-8-12(4)13(5)10-9-11(2)3/h11-13H,6-10H2,1-5H3 2,5,6-trimethyldecane 184.22 112466 BXGC0020747 n.a C25H30O8 OJKXLUIFUZRGOO-SFTDATJTSA-N COc1cc(ccc1OC)C[C@H]([C@@H](Cc1ccc2c(c1)OCO2)COC(=O)C)COC(=O)C InChI=1S/C25H30O8/c1-16(26)30-13-20(9-18-5-7-22(28-3)24(11-18)29-4)21(14-31-17(2)27)10-19-6-8-23-25(12-19)33-15-32-23/h5-8,11-12,20-21H,9-10,13-15H2,1-4H3/t20-,21-/m0/s1 [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxyphenyl)butyl] acetate 458.19 44474259 BXGC0020748 Neemfruitin B C32H46O6 XMCMUDYVTGMGFJ-BUPBKBOZSA-N CC(=O)O[C@H]1O[C@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@@H]1OC1(C)C InChI=1S/C32H46O6/c1-17(33)36-27-18(15-20(37-27)26-29(4,5)38-26)19-9-10-21-30(19,6)13-11-22-31(7)14-12-24(34)28(2,3)23(31)16-25(35)32(21,22)8/h10,12,14,18-20,22-23,25-27,35H,9,11,13,15-16H2,1-8H3/t18-,19-,20+,22+,23-,25+,26-,27-,30-,31+,32-/m0/s1 [(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate 526.33 46919586 CHEMBL1214758 BXGC0020749 n.a C41H26O25 SHIKPQXKXYEXCO-FUGQZAENSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]4[C@H]1OC(=O)c1cc(O)c(c5c1c1c(C(=O)O[C@H]24)cc(c(c1o5)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41- 918.08 BXGC0020750 2,3,9,10-Tetramethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline C21H25NO4 AEQDJSLRWYMAQI-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline 355.18 5417 50170666 CHEMBL187892 BXGC0020751 n.a C24H34O11 RFSLPOAJKCLJFP-UMRBKABCSA-N CC(=O)O[C@H]1C[C@@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)[C@H](O)[C@]1(O)[C@@]3([C@H]([C@H]2O)C[C@@H]([C@@]1(C)OC3)O)C)OC(=O)C InChI=1S/C24H34O11/c1-10(25)34-14-7-15-23(9-32-15,35-11(2)26)17-16(28)12-6-13(27)22(5)24(31,20(12,3)8-33-22)19(30)18(29)21(14,17)4/h12-17,19,27-28,30-31H,6-9H2,1-5H3/t12-,13-,14-,15-,16+,17-,19-,20-,21+,22+,23-,24-/m0/s1 498.21 BXGC0020752 n.a C20H30O8 GPHSJPVUEZFIDE-AWHLUUNLSA-N OC[C@H]1O[C@@H](O[C@]23C[C@@H](C(=O)[C@@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11+,13+,14-,15+,16+,17-,18-,20+/m0/s1 398.19 BXGC0020753 Sceptroside C14H20O7 ILRCGYURZSFMEG-PEBLQZBPSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13+,14-/m1/s1 (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol 300.12 42433492 BXGC0020754 Kurchamine C22H36N2 JQZBIMJLEOYQFP-UHFFFAOYSA-N NC1CCC2(C(C1)CCC1C2CCC23C1CCC3=C(N(C2)C)C)C InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23)8-10-21(15,2)19(17)9-11-22(18,20)13-24(14)3/h15-17,19-20H,4-13,23H2,1-3H3 328.29 5318884 BXGC0020755 11-Oxoerythrodiol C30H48O3 VQWZLGYZILZLOV-IPUKRSQLSA-N OC[C@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C InChI=1S/C30H48O3/c1-25(2)12-14-30(18-31)15-13-28(6)19(20(30)17-25)16-21(32)24-27(5)10-9-23(33)26(3,4)22(27)8-11-29(24,28)7/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,27-,28+,29+,30+/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one 456.36 15349718 BXGC0020756 4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline C14H12N2S IDBCUMFOZBUJCL-UHFFFAOYSA-N Nc1ccc(cc1C)c1nc2c(s1)cccc2 InChI=1S/C14H12N2S/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3 4-(1,3-benzothiazol-2-yl)-2-methylaniline 240.07 384525 50141278 CHEMBL11825 BXGC0020757 n.a C42H72O14 JBGYSAVRIDZNKA-JTQUVZFUSA-N OC[C@@H]1O[C@H](O[C@@H]2C[C@@]3(C)[C@H]([C@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@@H]([C@@H]2[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21-,22+,23-,24-,25 800.49 BXGC0020758 umckalin C11H10O5 DVBPETFXQYSHLJ-UHFFFAOYSA-N COc1c(OC)c(O)cc2c1ccc(=O)o2 InChI=1S/C11H10O5/c1-14-10-6-3-4-9(13)16-8(6)5-7(12)11(10)15-2/h3-5,12H,1-2H3 7-hydroxy-5,6-dimethoxychromen-2-one 222.05 5316862 BXGC0020759 eurycarpin A C20H18O5 NNCFAUGCNTZUIW-UHFFFAOYSA-N CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)ccc(c2)O)C InChI=1S/C20H18O5/c1-11(2)3-5-14-17(22)8-7-13(19(14)23)16-10-25-18-9-12(21)4-6-15(18)20(16)24/h3-4,6-10,21-23H,5H2,1-2H3 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one 338.12 5317300 CHEMBL4065779 BXGC0020760 Corydalic acid methyl ester C22H23NO6 QTJGELCKRFLMOF-UHFFFAOYSA-N COC(=O)Cc1cc2OCOc2cc1C1N(C)Cc2c(C1C)ccc1c2OCO1 InChI=1S/C22H23NO6/c1-12-14-4-5-17-22(29-11-26-17)16(14)9-23(2)21(12)15-8-19-18(27-10-28-19)6-13(15)7-20(24)25-3/h4-6,8,12,21H,7,9-11H2,1-3H3 methyl 2-[6-(6,8-dimethyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]acetate 397.15 5316091 BXGC0020761 1-(2,5-dimethoxy-1,4-benzoquinon-3-yl)-16-(2,5-dimethoxy-6-methyl-1,4-benzoquinon-3-yl)-Z-8-hexadecene C33H46O8 ROEJQGVUASDUCK-SREVYHEPSA-N COC1=C(CCCCCCC/C=C\CCCCCCCC2=C(OC)C(=O)C(=C(C2=O)OC)C)C(=O)C(=CC1=O)OC InChI=1S/C33H46O8/c1-23-28(35)33(41-5)25(30(37)31(23)39-3)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-24-29(36)27(38-2)22-26(34)32(24)40-4/h6-7,22H,8-21H2,1-5H3/b7-6- 2-[(Z)-16-(2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-3,6-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione 570.32 9985484 BXGC0020762 4-{(4'-O-Acetyl-Alpha-L-Rhamnosyloxy)Benzyl}Isothiocyanate C16H19NO6S WVUZLAMBBZISKM-QOYUQHOESA-N S=C=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C InChI=1S/C16H19NO6S/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1 [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl] acetate 353.09 10291650 CHEMBL260025 BXGC0020763 n.a C23H39NO UJGXCOFZMJCRLN-YDDBCJSBSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](N(C)C)C)C)C1)C InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/t15-,17+,18+,19-,20+,21+,22+,23-/m1/s1 345.3 BXGC0020764 n.a C30H44O9 XQCGNURMLWFQJR-IUVJWIOASA-N CO[C@H]1CC(O[C@H]2CC[C@]3([C@](C2)(O)CC[C@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O)C InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22+,23+,25?,26-,27-,28+,29+,30+/m1/s1 (3S,5S,8S,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 548.3 BXGC0020765 Dracunculifoside K C25H28O11 WBPZNCHVMHZWPE-MZNXIEEBSA-N CC(=O)CCc1ccc(c(c1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C25H28O11/c1-13(26)2-3-15-5-8-17(28)19(11-15)35-25-24(33)23(32)22(31)20(36-25)12-34-21(30)9-6-14-4-7-16(27)18(29)10-14/h4-11,20,22-25,27-29,31-33H,2-3,12H2,1H3/b9-6+/t20-,22-,23+,24-,25-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3-oxobutyl)phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 504.16 10940088 BXGC0020766 alpha-Kudinlactone C30H44O4 XSPNWBBGKPFXRL-VXHJDCNLSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3[C@@]4(CC[C@@]12C)CC[C@@]([C@@]3(C)O)(OC4=O)C)C)C InChI=1S/C30H44O4/c1-24(2)19-10-13-27(5)20(25(19,3)12-11-21(24)31)9-8-18-22-29(7,33)28(6)15-17-30(22,23(32)34-28)16-14-26(18,27)4/h8-9,19-21,31,33H,10-17H2,1-7H3/t19-,20+,21-,25-,26+,27+,28-,29-,30+/m0/s1 468.32 15786200 BXGC0020767 Irisquinone A C24H38O3 YYCCUFKHCNSRIA-HJWRWDBZSA-N CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8- 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione 374.28 5318483 CHEMBL461167 BXGC0020768 Notoptolide C25H30O6 KVOVLZYNXYSDNA-MFYGHKCCSA-N CCOC(OC(/C=C/C/C(=C/COc1c2ccoc2cc2c1ccc(=O)o2)/C)(C)C)C InChI=1S/C25H30O6/c1-6-27-18(3)31-25(4,5)13-7-8-17(2)11-14-29-24-19-9-10-23(26)30-22(19)16-21-20(24)12-15-28-21/h7,9-13,15-16,18H,6,8,14H2,1-5H3/b13-7+,17-11+ 4-[(2E,5E)-7-(1-ethoxyethoxy)-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one 426.2 5320229 BXGC0020769 fucosterol C29H48O OSELKOCHBMDKEJ-JUGJNGJRSA-N C/C=C(/C(C)C)\CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5281328 CHEMBL519971 BXGC0020770 n.a C41H70O14 VWKZQYYMLCKKEW-CCYMNORKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)C[C@@H]([C@@H](O2)C(O)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25+,26 786.48 BXGC0020771 n.a C14H10O6 ZDZPERPGSFSQEA-UHFFFAOYSA-N Oc1cc2OCc3c(c2c(c1)C(=O)O)oc(cc3=O)C InChI=1S/C14H10O6/c1-6-2-10(16)9-5-19-11-4-7(15)3-8(14(17)18)12(11)13(9)20-6/h2-4,15H,5H2,1H3,(H,17,18) 274.05 BXGC0020772 pacharin C16H14O4 OZKUMALKRPIULU-UHFFFAOYSA-N COc1cc2C=Cc3c(Oc2c(c1C)O)cccc3O InChI=1S/C16H14O4/c1-9-14(19-2)8-10-6-7-11-12(17)4-3-5-13(11)20-16(10)15(9)18/h3-8,17-18H,1-2H3 3-methoxy-2-methylbenzo[b][1]benzoxepine-1,7-diol 270.09 11851219 CHEMBL482048 BXGC0020773 dan-shen root extract C18H14O3 QDFFAXSMLUUJSG-UHFFFAOYSA-N O=C1c2c3CCCC(=C)c3ccc2c2c(C1=O)c(C)co2 InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h6-8H,1,3-5H2,2H3 1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 278.09 105118 BXGC0020774 anisodamine C17H23NO4 WTQYWNWRJNXDEG-AQBKWJQSSA-N OC[C@H](c1ccccc1)C(=O)O[C@H]1CC2C[C@@H]([C@H](C1)N2C)O InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15-,16-/m0/s1 [(3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate 305.16 6710677 BXGC0020775 Zeylanin C17H18O5 POZFTWCDGVFNCC-LGQYFOJISA-N CC(=O)O[C@@H]1CCC2=C[C@H](c3c(/C=C\1/C)occ3C)OC2=O InChI=1S/C17H18O5/c1-9-6-14-16(10(2)8-20-14)15-7-12(17(19)22-15)4-5-13(9)21-11(3)18/h6-8,13,15H,4-5H2,1-3H3/b9-6-/t13-,15-/m1/s1 302.12 12445041 BXGC0020776 n.a C20H22O8 FLRGNOFPZHOVBJ-HAJIUMPOSA-N O=C1O[C@H](C[C@@]2([C@@H]1C[C@H](O)[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 InChI=1S/C20H22O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9-15,21,24H,5-6H2,1-2H3/t9-,10-,11+,12-,13+,14+,15+,18-,19-,20+/m1/s1 390.13 BXGC0020777 orthosiphol I C31H38O10 RJWRSVTYTNSBOB-FYEHOKTBSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(35)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(39-16(2)32)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1 [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-2,3-diacetyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate 570.25 10674582 CHEMBL465222 BXGC0020778 oleiferin-f C20H24O5 ROSZLESPLNBVCZ-MTJIALIYSA-N COc1cc(ccc1O)C[C@H]([C@@H]([C@H](c1ccc2c(c1)OCO2)O)C)C InChI=1S/C20H24O5/c1-12(8-14-4-6-16(21)18(9-14)23-3)13(2)20(22)15-5-7-17-19(10-15)25-11-24-17/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13+,20-/m1/s1 4-[(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol 344.16 11791717 CHEMBL4216539 BXGC0020779 Leopersin H C20H30O6 USHSLSBRZVGBSC-AITOLQSLSA-N OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C(=O)[C@H]([C@@]12CC[C@]2(O1)COC(=O)C2)C)C InChI=1S/C20H30O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12,15-16,21,24H,4-11H2,1-3H3/t12-,15-,16+,17-,18+,19-,20-/m1/s1 366.2 10713942 BXGC0020780 n.a C27H48O4 XJZGNVBLVFOSKJ-MWZFNLIGSA-N OC[C@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C)C InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17+,18+,19+,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1 436.36 BXGC0020781 Maoyerabdosin C24H36O9 CMGWGNNIXJOCTA-PCKAXAMFSA-N CC(=O)OC[C@@]1(O)[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)C1(O)OC[C@@]23[C@H](O)CCC([C@H]2[C@@H]1OC(=O)C)(C)C InChI=1S/C24H36O9/c1-12(25)31-11-23(29)14-5-6-15-21-10-32-24(30,22(15,9-14)19(23)28)18(33-13(2)26)17(21)20(3,4)8-7-16(21)27/h14-19,27-30H,5-11H2,1-4H3/t14-,15+,16-,17-,18+,19+,21-,22+,23-,24?/m1/s1 468.24 102004643 BXGC0020782 Corymbulosin A C34H48O8 ZTSAUZOTPDUDQM-RFIZXXDFSA-N CCCCC/C=C\C=C/C(=O)OC1C=C2C(OC(=O)C)OC(C32C(C1)C(C)(CCC(=C)C=C)C(CC3O)C)OC(=O)C InChI=1S/C34H48O8/c1-8-10-11-12-13-14-15-16-30(38)41-26-20-27-31(39-24(5)35)42-32(40-25(6)36)34(27)28(21-26)33(7,18-17-22(3)9-2)23(4)19-29(34)37/h9,13-16,20,23,26,28-29,31-32,37H,2-3,8,10-12,17-19,21H2,1,4-7H3/b14-13-,16-15- [1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4Z)-deca-2,4-dienoate 584.33 10371086 BXGC0020783 n.a C36H60O9 NUMKZMRCFMHDGU-TVNMOFEKSA-N OC[C@H]1O[C@@H](O[C@@]2(C)C[C@H](C=C(C)C)O[C@H]3[C@@H]4[C@@H]2CC[C@@]4(C)[C@]2([C@H](C3)[C@@]3(C)CC[C@@H](C([C@@H]3[C@H](C2)O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O9/c1-18(2)13-19-15-36(8,45-31-29(42)28(41)27(40)23(17-37)44-31)20-9-12-34(6)26(20)22(43-19)14-24-33(5)11-10-25(39)32(3,4)30(33)21(38)16-35(24,34)7/h13,19-31,37-42H,9-12,14-17H2,1-8H3/t19-,20-,21-,22+,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+ 636.42 BXGC0020784 Laburnine C8H15NO LOFDEIYZIAVXHE-HTQZYQBOSA-N OC[C@H]1CCN2[C@@H]1CCC2 InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/t7-,8-/m1/s1 [(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanol 141.12 94259 BXGC0020785 Gardoside C16H22O10 JSKCJJNYSGWZDU-RQJSCMEKSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1 (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 374.12 46173850 CHEMBL3622810 BXGC0020786 n.a C31H38O8 BTASCTDNNBFHIV-BGEFCBMJSA-N CC(=O)O[C@H]1[C@H](O)C23C4([C@@]1(C)CC[C@@H](C4=C)OC(=O)/C=C/c1ccccc1)[C@@H]([C@@](C3(C)C)(CC(=O)[C@H]2C)O)O InChI=1S/C31H38O8/c1-17-21(33)16-29(37)26(36)31-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-28(31,6)25(38-19(3)32)24(35)30(17,31)27(29,4)5/h7-13,17,22,24-26,35-37H,2,14-16H2,1,3-6H3/b13-12+/t17-,22+,24+,25+,26-,28+,29-,30?,31?/m1/s1 538.26 5315893 BXGC0020787 n.a C20H26O6 ANDTZZMWLINDGL-SELBCVKXSA-N C/C=C(\C(=O)O[C@@H]1C[C@H](Oc2c(C1=C)cc(O)c(c2O)C)C(O)(C)C)/C InChI=1S/C20H26O6/c1-7-10(2)19(23)25-15-9-16(20(5,6)24)26-18-13(11(15)3)8-14(21)12(4)17(18)22/h7-8,15-16,21-22,24H,3,9H2,1-2,4-6H3/b10-7-/t15-,16+/m1/s1 362.17 BXGC0020788 1-(2-hydroxy-4-methylphenyl)propan-1,2-dione C10H10O3 OXDKWKNIBKTRLQ-UHFFFAOYSA-N Cc1ccc(c(c1)O)C(=O)C(=O)C InChI=1S/C10H10O3/c1-6-3-4-8(9(12)5-6)10(13)7(2)11/h3-5,12H,1-2H3 1-(2-hydroxy-4-methylphenyl)propane-1,2-dione 178.06 53355239 CHEMBL1795989 BXGC0020789 ginkgolide C C20H24O11 AMOGMTLMADGEOQ-PGZHIOPHSA-N O=C1O[C@@H]2[C@@]([C@H]1C)(O)[C@@]13C4([C@@H]2O)[C@H](OC3=O)[C@@H]([C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6+,7-,8+,9-,10+,11-,15?,17?,18?,19+,20+/m0/s1 440.13 45358011 BXGC0020790 2-(2-Methoxyphenoxy)phenol C13H12O3 OHMCFTVLHBWELH-UHFFFAOYSA-N COc1ccccc1Oc1ccccc1O InChI=1S/C13H12O3/c1-15-12-8-4-5-9-13(12)16-11-7-3-2-6-10(11)14/h2-9,14H,1H3 2-(2-methoxyphenoxy)phenol 216.08 572803 BXGC0020791 n.a C20H20O5 JSHJOTDLYIHRKJ-VQTJNVASSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccccc1)O)C InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15-16(17(13)22)18(23)19(24)20(25-15)12-6-4-3-5-7-12/h3-8,10,19-22,24H,9H2,1-2H3/t19-,20+/m0/s1 340.13 BXGC0020792 Marmelo oxide A C10H16O SULWOTZUSYCRIP-CFUOYWMPSA-N C[C@H]1CO[C@H](C1)/C=C/C(=C)C InChI=1S/C10H16O/c1-8(2)4-5-10-6-9(3)7-11-10/h4-5,9-10H,1,6-7H2,2-3H3/b5-4+/t9-,10+/m1/s1 (2R,4R)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxolane 152.12 14379832 BXGC0020793 stauntoside B C40H58O15 LLMKHWMZTMSENL-GRWKKFABSA-N CO[C@@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C/C=C\3/C(=O)OC5([C@H]3CC(OC4=O)O5)C)C2)C)O[C@H]([C@@H]1O)C InChI=1S/C40H58O15/c1-18-34(43)29(46-6)17-32(47-18)52-36-20(3)49-31(16-28(36)42)51-35-19(2)48-30(15-27(35)41)50-22-11-12-39(4)21(13-22)7-8-23-25(39)10-9-24-26-14-33(53-37(23)44)54-40(26,5)55-38(24)45/h7,9,18-20,22-23,25-36,41-43H,8,10-17H2,1-6H3/b24-9+/t1 778.38 101010462 BXGC0020794 n.a C18H16O6 DBTYNEYODANUIL-OKZBNKHCSA-N COc1ccc2c(c1)O[C@H]([C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1)OC InChI=1S/C18H16O6/c1-19-9-3-4-10-12(5-9)24-18(20-2)16-11-6-14-15(22-8-21-14)7-13(11)23-17(10)16/h3-7,16-18H,8H2,1-2H3/t16-,17-,18+/m0/s1 328.09 24175352 BXGC0020795 Cryptolepinoic acid C17H12N2O2 DPPRYNPDEDQLAA-UHFFFAOYSA-N OC(=O)c1c2ccccc2n(c2c1nc1c2cccc1)C InChI=1S/C17H12N2O2/c1-19-13-9-5-3-7-11(13)14(17(20)21)15-16(19)10-6-2-4-8-12(10)18-15/h2-9H,1H3,(H,20,21) 5-methylindolo[3,2-b]quinoline-11-carboxylic acid 276.09 10016283 BXGC0020796 n.a C35H34O17 OTZOQIRIWXIAMN-JRZXUPDESA-O Oc1ccc(cc1)c1[o+]c2cc(O)cc3c2c(c1)C(=C(O3)c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H34O17/c1-12-25(40)28(43)30(45)34(48-12)47-11-23-27(42)29(44)31(46)35(51-23)52-33-17-10-20(13-2-4-15(36)5-3-13)49-21-8-16(37)9-22(24(17)21)50-32(33)14-6-18(38)26(41)19(39)7-14/h2-10,12,23,25,27-31,34-35,40,42-46H,11H2,1H3,(H4-,36,37,38,39,41)/ 728.2 BXGC0020797 Piperitol C10H18O HPOHAUWWDDPHRS-NXEZZACHSA-N CC1=C[C@H]([C@H](CC1)C(C)C)O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10-/m1/s1 (1S,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol 154.14 11367127 BXGC0020798 8-(DELTA2-Isopentenyl)-5,7,3',4'-tetrahydroxyflavone C20H18O6 OZAXEQSFFWNBNQ-UHFFFAOYSA-N CC(=C)CCc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-16(24)19-17(25)9-18(26-20(12)19)11-4-6-13(21)15(23)7-11/h4,6-9,21-24H,1,3,5H2,2H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-3-enyl)chromen-4-one 354.11 5318626 BXGC0020799 Convallasaponin D C50H82O21 NXYBRVPQGZKAJB-WPLQKLGQSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)O)C[C@@H]3C2(C)C2CCC4(C(C2CC3)CC2C4C(C)C3(O2)CCC(CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C50H82O21/c1-19-9-12-50(63-17-19)20(2)32-29(71-50)15-27-25-8-7-23-13-24(14-31(49(23,6)26(25)10-11-48(27,32)5)68-45-40(60)38(58)36(56)30(16-51)67-45)66-46-41(61)42(34(54)22(4)65-46)69-47-43(35(55)28(52)18-62-47)70-44-39(59)37(57)33(53)21(3)64-44/h 1018.53 11968375 BXGC0020800 Testosterone C19H28O2 MUMGGOZAMZWBJJ-DYKIIFRCSA-N O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 288.21 6013 DB00624 TES 8885 CHEMBL386630 BXGC0020801 Dutadrupine C17H15NO3 BNUBFEHGKQEPIQ-UHFFFAOYSA-N COc1c2ccc3c(c2nc2c1cco2)C=CC(O3)(C)C InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-11-14(10)18-16-12(7-9-20-16)15(11)19-3/h4-9H,1-3H3 281.11 622343 BXGC0020802 3beta-(beta-D-Xylopyranosyloxy)urs-12,18-diene-28-oic acid beta-D-glucopyranosyl ester C41H64O12 LAJREHMDUQCCEI-NFIAZQJGSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-27,29-35,42-48H,9-19H2,1-7H3/t20-,23-,24-,25+,26-,27+,2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate 748.44 76312408 CHEMBL2269905 BXGC0020803 n.a C20H18O6 UTQWTHAXMBKRPI-FUQNDXKWSA-N OC/C(=C\Cc1c(O)ccc(c1O)c1oc2c(c1)cc1c(c2)OCO1)/C InChI=1S/C20H18O6/c1-11(9-21)2-3-13-15(22)5-4-14(20(13)23)17-6-12-7-18-19(25-10-24-18)8-16(12)26-17/h2,4-8,21-23H,3,9-10H2,1H3/b11-2- 354.11 BXGC0020804 tricyclohumuladiol C15H26O2 USFOCJBPTUMHRF-DNNYSMPMSA-N O[C@@H]1CC[C@](C)(O)[C@@H]2[C@@H]([C@@H]3[C@@]1(C)C3)C(C2)(C)C InChI=1S/C15H26O2/c1-13(2)7-10-12(13)9-8-14(9,3)11(16)5-6-15(10,4)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11-,12-,14-,15+/m1/s1 238.19 15647027 CHEMBL465350 BXGC0020805 n.a C29H34O13 JEVHQUKZENAMER-OUUQZIRNSA-N COc1ccc(cc1)/C=C\C(=O)O[C@@H]1[C@@H](OC(=O)C)[C@H](C)O[C@@H]([C@H]1OC(=O)C)O[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]2([C@H]1O2)CO)O InChI=1S/C29H34O13/c1-14-22(38-15(2)31)24(40-20(33)10-7-17-5-8-18(35-4)9-6-17)25(39-16(3)32)28(37-14)41-23-19-11-12-36-27(34)21(19)29(13-30)26(23)42-29/h5-12,14,19,21-28,30,34H,13H2,1-4H3/b10-7-/t14-,19+,21+,22-,23-,24+,25-,26-,27+,28+,29+/m0/s1 590.2 BXGC0020806 Juncunone C18H18O3 UZGKHWTVPCRGAY-UHFFFAOYSA-N Cc1cc2c(c(c1O)C(=O)C)CCc1c2c(C)c(cc1)O InChI=1S/C18H18O3/c1-9-8-14-13(17(11(3)19)18(9)21)6-4-12-5-7-15(20)10(2)16(12)14/h5,7-8,20-21H,4,6H2,1-3H3 1-(2,6-dihydroxy-3,5-dimethyl-9,10-dihydrophenanthren-1-yl)ethanone 282.13 327720 BXGC0020807 2Alpha-Acetoxy-4Alpha,6Alpha-Dihydroxy-1Beta,5Alphah-Guai-9(10),11(13)-Dien-12,8Alpha-Olide C17H22O6 WCZBMGWSWYHCAA-PDNFSXIVSA-N CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@H]([C@@H]2O)C(=C)C(=O)O1)C)(C)O InChI=1S/C17H22O6/c1-7-5-10-13(8(2)16(20)23-10)15(19)14-12(7)11(22-9(3)18)6-17(14,4)21/h5,10-15,19,21H,2,6H2,1,3-4H3/t10-,11-,12-,13+,14-,15-,17+/m0/s1 [(3aS,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate 322.14 54671718 CHEMBL1911136 BXGC0020808 anagyrine C15H20N2O FQEQMASDZFXSJI-HDYSRYHKSA-N O=c1cccc2n1C[C@H]1CC2CN2[C@H]1CCCC2 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11?,12-,13+/m1/s1 244.16 71056954 BXGC0020809 n.a C19H20O6S LEVGAHRJCGJQQE-UJWQCDCRSA-N OC[C@H]1O[C@@H](OCc2ccc(s2)C#Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H20O6S/c20-10-15-16(21)17(22)18(23)19(25-15)24-11-14-9-8-13(26-14)7-6-12-4-2-1-3-5-12/h1-5,8-9,15-23H,10-11H2/t15-,16-,17+,18-,19-/m1/s1 376.1 BXGC0020810 Eburnamenine C19H22N2 VKTOXAGUZWAECL-RBUKOAKNSA-N CC[C@@]12CCCN3[C@H]2c2n(C=C1)c1c(c2CC3)cccc1 InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1 278.18 6857502 CHEMBL3912953 BXGC0020811 Decyl bromoacetate C12H23BrO2 OMRFZIDOMSMRSP-UHFFFAOYSA-N CCCCCCCCCCOC(=O)CBr InChI=1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-15-12(14)11-13/h2-11H2,1H3 decyl 2-bromoacetate 278.09 228695 BXGC0020812 n.a C24H30O8 LFUFKUFEHAHTRG-OALUTQOASA-N OC[C@@H]([C@@H](Cc1cc(OC)c(c(c1)OC)OC)COC(=O)C)Cc1ccc2c(c1)OCO2 InChI=1S/C24H30O8/c1-15(26)30-13-19(8-17-10-22(27-2)24(29-4)23(11-17)28-3)18(12-25)7-16-5-6-20-21(9-16)32-14-31-20/h5-6,9-11,18-19,25H,7-8,12-14H2,1-4H3/t18-,19-/m0/s1 446.19 BXGC0020813 n.a C27H34O11 UQBSOXXWYBLSSJ-BTUXWOFISA-N OC[C@@H]1O[C@H](O[C@H]2C=C3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=CCC3)C(=O)OC)C)c2cocc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H34O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-9,12,16-22,25,28-31H,4,6,10-11H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,25+,26+,27-/m0/s1 534.21 BXGC0020814 n.a C55H84O19 BQVWGGMOZAMLJJ-GLQOCQNZSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@H](C2)CC[C@@]2([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]2(O)CC[C@@]3(O)C(=O)C)C)O)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C55H84O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,5 [(3S,5S,8S,9R,10S,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methy 1048.56 101841595 BXGC0020815 Ethyl 4-O-(3-O-methyl-6-deoxy-beta-D-glucopyranosyl)-3-O-methyl-2,6-dideoxy-alpha-D-glucopyranoside C16H30O8 LYTHASQZLYCEJZ-ORNMZJKJSA-N CCO[C@@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O InChI=1S/C16H30O8/c1-6-21-11-7-10(19-4)14(9(3)22-11)24-16-13(18)15(20-5)12(17)8(2)23-16/h8-18H,6-7H2,1-5H3/t8-,9-,10-,11+,12-,13-,14-,15+,16+/m1/s1 (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,6S)-6-ethoxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol 350.19 101490302 BXGC0020816 n.a C18H15NO3 BQMAYEDHEJQSJP-WPPHXWGXSA-N COc1ccc2c(c1)/C=C\N=C\c1c(CC2=O)ccc(c1)O InChI=1S/C18H15NO3/c1-22-16-4-5-17-13(9-16)6-7-19-11-14-8-15(20)3-2-12(14)10-18(17)21/h2-9,11,20H,10H2,1H3/b7-6-,19-11+ 293.11 CHEMBL448319 BXGC0020817 (S)-1-Octen-3-ol C8H16O VSMOENVRRABVKN-MRVPVSSYSA-N CCCCC[C@@H](C=C)O InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1 (3S)-oct-1-en-3-ol 128.12 2724898 3OM BXGC0020818 Pinoresinol C20H22O6 HGXBRUKMWQGOIE-WZBLMQSHSA-N COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1 4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 358.14 637584 50379794 CHEMBL487611 BXGC0020819 isocaryophyllene oxide C15H24O NVEQFIOZRFFVFW-SIUPQYRZSA-N C=C1CCC2OC2(CC[C@@H]2[C@@H]1CC2(C)C)C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13?,15?/m1/s1 220.18 13240188 BXGC0020820 Nobiline C17H27NO3 MAEQVSBPCIMMJF-AEMQQVFBSA-N CN(C[C@H]1CC[C@@H]2[C@@]1(C)C(=O)[C@@H]1OC(=O)[C@H]2[C@@H]1C(C)C)C InChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,17+/m1/s1 293.2 12313395 BXGC0020821 1,3,5-Cycloheptatriene, 2,4-diethyl-7,7-dimethyl- C13H20 RFZMTBDPUDVSAO-UHFFFAOYSA-N CCC1=CC(=CC(C=C1)(C)C)CC InChI=1S/C13H20/c1-5-11-7-8-13(3,4)10-12(6-2)9-11/h7-10H,5-6H2,1-4H3 2,4-diethyl-7,7-dimethylcyclohepta-1,3,5-triene 176.16 590161 BXGC0020822 sec-Amyl ethyl ether C7H16O XFKPOLRDQWCGPV-ZETCQYMHSA-N CCC[C@@H](OCC)C InChI=1S/C7H16O/c1-4-6-7(3)8-5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 (2S)-2-ethoxypentane 116.12 11804727 BXGC0020823 Neoorthosiphonone A C38H42O11 MFPAGFFHWQHANG-BGTNUBDWSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C(C)(C)[C@H]2[C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H]1C(=O)CC(=CCC(=O)[C@@]1([C@@H](C2)OC(=O)C)O)C InChI=1S/C38H42O11/c1-21-17-18-28(42)38(45)29(46-22(2)39)20-27-36(4,5)32(48-34(43)24-13-9-7-10-14-24)30(47-23(3)40)33(37(27,6)31(38)26(41)19-21)49-35(44)25-15-11-8-12-16-25/h7-17,27,29-33,45H,18-20H2,1-6H3/b21-17-/t27-,29+,30-,31+,32+,33-,37-,38-/m0/s1 674.27 11365914 BXGC0020824 grandiuvarone A C16H14O6 WSNISKVPPPGLFK-OAHLLOKOSA-N CC(=O)O[C@@H]1C(=COC=CC1=O)COC(=O)c1ccccc1 InChI=1S/C16H14O6/c1-11(17)22-15-13(9-20-8-7-14(15)18)10-21-16(19)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3/t15-/m1/s1 [(4R)-4-acetyloxy-5-oxo-4H-oxepin-3-yl]methyl benzoate 302.08 11507728 CHEMBL522552 BXGC0020825 2,4-Dihydroxyacetophenone C8H8O3 SULYEHHGGXARJS-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)C InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 1-(2,4-dihydroxyphenyl)ethanone 152.05 6990 50241221 CHEMBL243374 BXGC0020826 pholidotin C40H58O3 NWCFXEYHLYCCTG-AUFFUNJQSA-N O=C(O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)/C=C\c1ccc(cc1)O InChI=1S/C40H58O3/c1-26(2)27(3)9-10-28(4)31-19-21-38(8)33-17-16-32-36(5,6)34(43-35(42)18-13-29-11-14-30(41)15-12-29)20-22-39(32)25-40(33,39)24-23-37(31,38)7/h11-15,18,26,28,31-34,41H,3,9-10,16-17,19-25H2,1-2,4-8H3/b18-13-/t28-,31-,32+,33+,34+,37-,38+,39-, 586.44 13970951 BXGC0020827 oxypaeoniflora C23H28O12 FCHVXNVDFYXLIL-WRJNSLSBSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 496.16 21631105 BXGC0020828 protoxylocarpin F C32H48O6 GYXZUMLIUNJOEV-QSKPJDOHSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@H]1CO[C@H](C1)[C@H](C(O)(C)C)O)(C)C=CC(=O)C2(C)C InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27-,30+,31-,32+/m1/s1 [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 528.35 44614138 CHEMBL1075700 BXGC0020829 Monodictyphenone C15H12O6 UMNWQJSVQOCNEM-UHFFFAOYSA-N Cc1cc(O)c(c(c1)C(=O)O)C(=O)c1c(O)cccc1O InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21) 288.06 16114922 50204913 CHEMBL373394 BXGC0020830 n.a C10H16 NZXWDTCLMXDSHY-GHCJXIJMSA-N CC1(C)[C@H]2C[C@H]3[C@@H]1[C@]3(C2)C InChI=1S/C10H16/c1-9(2)6-4-7-8(9)10(7,3)5-6/h6-8H,4-5H2,1-3H3/t6-,7-,8-,10-/m0/s1 136.13 BXGC0020831 the derivative 2 of parthenolide C15H18O3 QXJYIGSXUBOSID-CLPVKGIJSA-N CC1=C2C[C@H]3[C@@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(O3)C InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9,11-13H,2,4-6H2,1,3H3/t9-,11-,12-,13-,15-/m0/s1 246.13 85473464 BXGC0020832 4-Hydroxydihydroagarofuran C15H26O2 XEAXSPJWIVZRTF-HRNJWANLSA-N CC1(C)OC23C[C@@H]1CCC3(C)CCC[C@@]2(C)O InChI=1S/C15H26O2/c1-12(2)11-6-9-13(3)7-5-8-14(4,16)15(13,10-11)17-12/h11,16H,5-10H2,1-4H3/t11-,13?,14+,15?/m0/s1 238.19 5318190 BXGC0020833 sorocein F C30H34O7 NVONLTGCBHODBW-LOYHVIPDSA-N CC(=CC[C@@]12Oc3cc(O)c(c(c3C(=O)[C@@]2(O)Oc2c1ccc(c2CC=C(C)C)O)O)CC=C(C)C)C InChI=1S/C30H34O7/c1-16(2)7-9-19-23(32)15-24-25(26(19)33)28(34)30(35)29(36-24,14-13-18(5)6)21-11-12-22(31)20(27(21)37-30)10-8-17(3)4/h7-8,11-13,15,31-33,35H,9-10,14H2,1-6H3/t29-,30-/m1/s1 (5aR,10aS)-1,3,8,10a-tetrahydroxy-2,5a,9-tris(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 506.23 44559966 CHEMBL459820 BXGC0020834 3-O-Demethyl-2-O-methylalangiside C25H31NO10 UMQSGTQSQZGJOG-MDXCLUIBSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(OC)c(c2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-18(33-2)17(28)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 505.19 56589461 BXGC0020835 5-(6-Aminopurin-9-Yl)-2-(Hydroxymethyl)Oxolan-3-Ol C10H13N5O3 OLXZPDWKRNYJJZ-UHFFFAOYSA-N OCC1OC(CC1O)n1cnc2c1ncnc2N InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 251.1 636 50025883 CHEMBL416340 BXGC0020836 Ophiopogonin C C39H62O12 HDXIQHTUNGFJIC-FOAHKCLGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+ 722.42 11061578 CHEMBL395415 BXGC0020837 n.a C54H90O22 PZYOBNWLTWKPCI-IDSAQQACSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)O[C@H]2CC[C@@]3([C@H]([C@]2(C)CO)CC[C@]2([C@@H]3C=C[C@@]3([C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]( InChI=1S/C54H90O22/c1-24-32(59)34(61)37(64)44(69-24)75-42-27(21-56)72-46(39(66)36(42)63)74-41-25(2)70-47(43(40(41)67)76-45-38(65)35(62)33(60)26(20-55)71-45)73-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54(68)30-19-48(3,4)15-17-53(30,23-58)18-16- 1090.59 BXGC0020838 Senkyunolide F C12H14O3 XKAWDGBGOZLBRY-XFFZJAGNSA-N CCC(/C=C/1\OC(=O)C2=C1CCC=C2)O InChI=1S/C12H14O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h4,6-8,13H,2-3,5H2,1H3/b11-7- (3Z)-3-(2-hydroxybutylidene)-4,5-dihydro-2-benzofuran-1-one 206.09 11241196 BXGC0020839 (1S,2R,4R)-2-(beta-D-Glucopyranosyloxy)-p-mentha-8-ene-10-ol C16H28O7 QWBJNLICFDXNJB-JLOIDLHNSA-N OCC(=C)[C@@H]1CC[C@@H]([C@@H](C1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C16H28O7/c1-8-3-4-10(9(2)6-17)5-11(8)22-16-15(21)14(20)13(19)12(7-18)23-16/h8,10-21H,2-7H2,1H3/t8-,10+,11+,12+,13+,14-,15+,16+/m0/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,5R)-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxyoxane-3,4,5-triol 332.18 11024065 BXGC0020840 3Beta-[(O-Alpha-L-Rhamnopyranosyl-(1->6)-O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Ribopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranosyl)Oxy]Olean-12-En-28-Oic Acid C64H104O29 JNWUUHBLKCUZME-DYXFEPKDSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2[C@@H](O)[C@H](C)O[C@H]([C@@H]2O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H] InChI=1S/C64H104O29/c1-25-36(67)41(72)45(76)52(85-25)83-23-31-39(70)42(73)46(77)55(89-31)91-49-30(21-65)87-54(47(78)43(49)74)88-32-24-84-53(44(75)40(32)71)92-50-37(68)26(2)86-56(48(50)79)93-51-38(69)29(66)22-82-57(51)90-35-13-14-61(7)33(60(35,5)6)12-15-63 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl 1336.67 11815756 CHEMBL445466 BXGC0020841 delta-cuprenene C15H24 MDJJOJZGNNCGHU-OAHLLOKOSA-N CC1=CCC(=CC1)[C@@]1(C)CCCC1(C)C InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,9H,5,7-8,10-11H2,1-4H3/t15-/m1/s1 1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,4-diene 204.19 5316206 BXGC0020842 (+)-Hexahydropseudoionone C13H26O RBGLEUBCAJNCTR-GFCCVEGCSA-N C[C@@H](CCCC(=O)C)CCCC(C)C InChI=1S/C13H26O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h11-12H,5-10H2,1-4H3/t12-/m1/s1 (6R)-6,10-dimethylundecan-2-one 198.2 1715160 BXGC0020843 n.a C24H41NO2 SHODHJIHSJWYCM-XVBKDQRHSA-N CO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]([C@@H]2[C@@H](N(C)C)C)O)C)C1)C InChI=1S/C24H41NO2/c1-15(25(4)5)22-21(26)14-20-18-8-7-16-13-17(27-6)9-11-23(16,2)19(18)10-12-24(20,22)3/h7,15,17-22,26H,8-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23-,24-/m0/s1 375.31 BXGC0020844 3beta-Acetoxystictan-22alpha-ol C32H54O3 MRLGXPGIBFXJGT-HYDPMDJFSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC([C@@H]1O)(C)C)C)C InChI=1S/C32H54O3/c1-20(33)35-25-14-15-30(7)22(28(25,4)5)13-17-32(9)24(30)11-10-23-29(6)19-18-27(2,3)26(34)21(29)12-16-31(23,32)8/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24+,25+,26-,29-,30+,31+,32+/m1/s1 [(3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-9-hydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate 486.41 101596674 BXGC0020845 POLYGONATOSIDE C C39H60O15 KMHFCAMFKGPAMV-MQSJDRGOSA-N OC[C@H]1CO[C@]2([C@H](C1)O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C39H60O15/c1-16-28-24(54-39(16)27(43)9-18(13-40)15-49-39)11-23-21-6-5-19-10-20(7-8-37(19,3)22(21)12-26(42)38(23,28)4)51-35-33(48)31(46)34(17(2)50-35)53-36-32(47)30(45)29(44)25(14-41)52-36/h5,16-18,20-25,27-36,40-41,43-48H,6-15H2,1-4H3/t16-,17+,18 768.39 11216481 CHEMBL500538 BXGC0020846 4,8-Dihydroxy-6-(2-hydroxyethyl)-9-oxo-9H-xanthene-1-carboxylic acid methyl ester C17H14O7 JZQLBTXRWMDLPL-UHFFFAOYSA-N OCCc1cc(O)c2c(c1)oc1c(c2=O)c(ccc1O)C(=O)OC InChI=1S/C17H14O7/c1-23-17(22)9-2-3-10(19)16-13(9)15(21)14-11(20)6-8(4-5-18)7-12(14)24-16/h2-3,6-7,18-20H,4-5H2,1H3 methyl 4,8-dihydroxy-6-(2-hydroxyethyl)-9-oxoxanthene-1-carboxylate 330.07 71726158 BXGC0020847 Butyl 2-(2,4-Dichlorophenoxy)Acetate C12H14Cl2O3 UQMRAFJOBWOFNS-UHFFFAOYSA-N CCCCOC(=O)COc1ccc(cc1Cl)Cl InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3 butyl 2-(2,4-dichlorophenoxy)acetate 276.03 7206 74250 CHEMBL1446511 BXGC0020848 cyclo(leucyl-prolyl) C11H18N2O2 SZJNCZMRZAUNQT-IUCAKERBSA-N CC(C[C@@H]1N=C(O)[C@H]2N(C1=O)CCC2)C InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1 (3S,8aS)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 210.14 7074739 163709 CHEMBL508326 BXGC0020849 Chlorajapolide E C18H24O7 OUJYYGQZMSBQBK-JJPRHFNDSA-N OCC1=C2C[C@H]3[C@H](COC(=O)C)[C@@H]4[C@H]([C@@]3([C@@H]([C@@]2(OC1=O)OC)O)C)C4 InChI=1S/C18H24O7/c1-8(20)24-7-11-9-4-12(9)17(2)13(11)5-14-10(6-19)15(21)25-18(14,23-3)16(17)22/h9,11-13,16,19,22H,4-7H2,1-3H3/t9-,11-,12-,13+,16+,17+,18-/m1/s1 352.15 50993901 CHEMBL1669182 BXGC0020850 ORTHOSIPHONOL C21H30O4 DTHWSUAQUGVGLC-ZSEKCTLFSA-N COc1c(O)c(C(C)C)c(c2c1[C@@]1(C)CCCC([C@@H]1CC2=O)(C)C)O InChI=1S/C21H30O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)19(25-6)18(14)24/h11,13,23-24H,7-10H2,1-6H3/t13-,21-/m0/s1 (4aS,10aS)-6,8-dihydroxy-5-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 346.21 12972110 CHEMBL1813348 BXGC0020851 n.a C24H36O4 GNUNOKSCGSDTIV-UHFFFAOYSA-N CCCCCCCCCCCCCc1cc(=O)c2c(o1)c(C)c(c(c2O)C)O InChI=1S/C24H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(25)21-23(27)17(2)22(26)18(3)24(21)28-19/h16,26-27H,4-15H2,1-3H3 388.26 129715648 BXGC0020852 n.a C15H24O2 UFBUQKAQYQDEOE-YBCIQVRMSA-N CC1(C)/C=C/C[C@]2(C)O[C@H]2CC[C@]2([C@H](C1)O2)C InChI=1S/C15H24O2/c1-13(2)7-5-8-14(3)11(16-14)6-9-15(4)12(10-13)17-15/h5,7,11-12H,6,8-10H2,1-4H3/b7-5+/t11-,12-,14-,15-/m0/s1 236.18 12014673 BXGC0020853 Isotoralactone C15H12O5 GEZBDPPVXYFNMG-UHFFFAOYSA-N COc1cc2cc3CC(=C)OC(=O)c3c(c2c(c1)O)O InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h4-6,16-17H,1,3H2,2H3 9,10-dihydroxy-7-methoxy-3-methylidene-4H-benzo[g]isochromen-1-one 272.07 157661 BXGC0020854 caryophylla-2(12),6-dien-5-one C15H22O UVPVOJNEDSOAHT-WNIKWDQDSA-N C=C1CCC(=O)/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-13H,1,6-9H2,2-4H3/b11-5-/t12-,13-/m1/s1 (1R,3Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-one 218.17 91748678 BXGC0020855 macrophyllionium C23H30N2O4 QVNYBASBMONTJV-VSDFPOAWSA-N CO/C=C(/[C@H]1C[C@H]2[N@+](C[C@@H]1CC)(C)CC[C@@]12C(=Nc2c1cccc2)[O-])\C(=O)OC InChI=1S/C23H30N2O4/c1-5-15-13-25(2)11-10-23(18-8-6-7-9-19(18)24-22(23)27)20(25)12-16(15)17(14-28-3)21(26)29-4/h6-9,14-16,20H,5,10-13H2,1-4H3/b17-14-/t15-,16-,20+,23+,25+/m0/s1 (1R,4R,6R,7S,8aR)-7-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-6-ethyl-4-methylspiro[3,5,6,7,8,8a-hexahydro-2H-indolizin-4-ium-1,3'-indole]-2'-olate 398.22 53322220 CHEMBL1668784 BXGC0020856 Clausenawalline H C18H17NO3 KQGVMMURIUNLDR-UHFFFAOYSA-N O=Cc1cc2c(cc1O)[nH]c1c2c(CC=C(C)C)c(cc1)O InChI=1S/C18H17NO3/c1-10(2)3-4-12-16(21)6-5-14-18(12)13-7-11(9-20)17(22)8-15(13)19-14/h3,5-9,19,21-22H,4H2,1-2H3 2,6-dihydroxy-5-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde 295.12 71623801 BXGC0020857 Indaconitine C34H47NO10 PHDZNMWTZQPAEW-GCAJCDAMSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25?,26+,27-,28-,29-,31+,32+,33- 629.32 102004410 BXGC0020858 n.a C19H34O8 UTNHBQHELZUVMJ-GFFQCQNISA-N OC[C@@H](/C=C/[C@H]1[C@H](C)C[C@@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C19H34O8/c1-10-6-12(7-19(2,3)13(10)5-4-11(22)8-20)26-18-17(25)16(24)15(23)14(9-21)27-18/h4-5,10-18,20-25H,6-9H2,1-3H3/b5-4+/t10-,11-,12+,13+,14-,15-,16+,17-,18-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1S,4R,5R)-4-[(E,3R)-3,4-dihydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 390.23 53494101 BXGC0020859 swertisin C22H22O10 ABRULANJVVJLFI-DGHBBABESA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 446.12 124034 CHEMBL486415 BXGC0020860 n.a C53H90O22 WIAADPBOLHIACB-CYRCDOESSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@@H]3[C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@ InChI=1S/C53H90O22/c1-22(2)10-9-15-53(8,75-48-44(67)40(63)37(60)31(72-48)21-68-46-42(65)38(61)34(57)23(3)69-46)26-14-17-52(7)33(26)28(56)18-27-24-11-12-32(50(4,5)25(24)13-16-51(27,52)6)73-49-45(41(64)36(59)30(20-55)71-49)74-47-43(66)39(62)35(58)29(19-54)7 1078.59 BXGC0020861 Butyl (2E)-2-hexenoate C10H18O2 OPVSKLFHWQRZKR-BQYQJAHWSA-N CCCCOC(=O)/C=C/CCC InChI=1S/C10H18O2/c1-3-5-7-8-10(11)12-9-6-4-2/h7-8H,3-6,9H2,1-2H3/b8-7+ butyl (E)-hex-2-enoate 170.13 5370502 BXGC0020862 2-Acetolactate C5H8O4 NMDWGEGFJUBKLB-UHFFFAOYSA-N CC(=O)C(C(=O)O)(O)C InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8) 2-hydroxy-2-methyl-3-oxobutanoic acid 132.04 22 BXGC0020863 n.a C18H23NO3 NUUYSVVQANCQCR-OLUCIUBSSA-N CO[C@H]1C=C[C@H]2[C@]3(C1)N(CC2)C[C@H](c1c3cc(O)cc1)OC InChI=1S/C18H23NO3/c1-21-14-5-3-12-7-8-19-11-17(22-2)15-6-4-13(20)9-16(15)18(12,19)10-14/h3-6,9,12,14,17,20H,7-8,10-11H2,1-2H3/t12-,14+,17-,18+/m1/s1 301.17 BXGC0020864 n.a C16H32O6 JDARBQMSFNJFQC-VGWMRTNUSA-N CCOC[C@@H]1O[C@@]([C@H]([C@H]1OCC)OCC)(OCC)COCC InChI=1S/C16H32O6/c1-6-17-11-13-14(19-8-3)15(20-9-4)16(22-13,21-10-5)12-18-7-2/h13-15H,6-12H2,1-5H3/t13-,14-,15-,16-/m0/s1 320.22 BXGC0020865 Eupteleasaponin XI C53H86O20 MQLAOCBEOPTFHR-OIMDTIMVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C53H86O20/c1-23-32(56)34(58)36(60)44(67-23)72-41-28(21-54)69-46(42(38(41)62)73-45-37(61)35(59)33(57)24(2)68-45)71-40-27(55)22-66-43(39(40)63)70-31-13-14-50(7)29(49(31,5)6)12-15-52(9)30(50)11-10-25-26-20-48(3,4)16-18-53(26,47(64)65)19-17-51(25,52) (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8, 1042.57 101720867 BXGC0020866 maytanprine C35H48ClN3O10 BVXGVRDMHBYRCQ-FFVBGLEHSA-N CO[C@@H]1C=C/C=C(\C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)N=C(O3)O)C)O2)C)OC(=O)[C@@H](N(C(=O)CC)C)C)C)Cl InChI=1S/C35H48ClN3O10/c1-10-28(40)38(6)21(4)32(42)48-27-17-29(41)39(7)23-15-22(16-24(45-8)30(23)36)14-19(2)12-11-13-26(46-9)35(44)18-25(47-33(43)37-35)20(3)31-34(27,5)49-31/h11-13,15-16,20-21,25-27,31,44H,10,14,17-18H2,1-9H3,(H,37,43)/b13-11?,19-12+/t20- 705.3 54610538 BXGC0020867 Sandaracopimaric Acid C20H30O2 MHVJRKBZMUDEEV-KRFUXDQASA-N C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 (1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 302.22 221580 CHEMBL513197 BXGC0020868 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one C22H22O7 GNVQLNWJZAHMQS-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)OCC=C(C)C)c1ccc(c(c1)O)OC InChI=1S/C22H22O7/c1-12(2)7-8-28-14-10-16(24)19-18(11-14)29-21(22(27-4)20(19)25)13-5-6-17(26-3)15(23)9-13/h5-7,9-11,23-24H,8H2,1-4H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-(3-methylbut-2-enoxy)chromen-4-one 398.14 44259699 BXGC0020869 Hippuristanol C28H46O5 HPHXKNOXVBFETI-SHCCRYCOSA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@H]1[C@@H]2[C@@](C)(O)[C@@]2(O1)C[C@@H](C(O2)(C)C)C)C)C InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28+/m0/s1 462.33 9981822 CHEMBL1098427 BXGC0020870 5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One C28H32O16 UIDGLYUNOUKLBM-PRGLGRKWSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27?,28-/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 44143977 CHEMBL1711509 BXGC0020871 alpha-(Trimethylsilyl)stilbene C17H20Si VGTMRFDPRSLOHW-VKAVYKQESA-N C[Si](/C(=C\c1ccccc1)/c1ccccc1)(C)C InChI=1S/C17H20Si/c1-18(2,3)17(16-12-8-5-9-13-16)14-15-10-6-4-7-11-15/h4-14H,1-3H3/b17-14- [(Z)-1,2-diphenylethenyl]-trimethylsilane 252.13 5372072 BXGC0020872 Dihydroevocarpine C23H35NO DWHCRAGHDDLXEM-UHFFFAOYSA-N CCCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C23H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h14-15,17-19H,3-13,16H2,1-2H3 1-methyl-2-tridecylquinolin-4-one 341.27 5322031 CHEMBL1643843 BXGC0020873 Aromaticin C15H18O3 OSSDUQKWVVZIGP-SCGWIAOYSA-N C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1 (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione 246.13 282529 43483 CHEMBL494255 BXGC0020874 (+)-(7'S,8S,8'S)-3',4,4'-trihydroxy-5,5'-dimethoxy-2,7'-cyclolignan C20H24O5 JXDLWXZAEIQIQO-ADWYPQAOSA-N COc1cc2C[C@H](C)[C@@H]([C@H](c2cc1O)c1cc(O)c(c(c1)OC)O)C InChI=1S/C20H24O5/c1-10-5-12-7-17(24-3)15(21)9-14(12)19(11(10)2)13-6-16(22)20(23)18(8-13)25-4/h6-11,19,21-23H,5H2,1-4H3/t10-,11-,19-/m0/s1 5-[(1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol 344.16 53344596 CHEMBL1812651 BXGC0020875 isoalvaxanthone C23H24O6 HSGGSJBRVQFVGH-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)c(c(c1)CC=C(C)C)O)(C)C InChI=1S/C23H24O6/c1-6-23(4,5)17-14(24)10-15-16(20(17)27)19(26)13-9-12(8-7-11(2)3)18(25)21(28)22(13)29-15/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3 1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)xanthen-9-one 396.16 10596886 CHEMBL517059 BXGC0020876 cyclo(leucyl-phenylalanyl) C15H20N2O2 QPDMOMIYLJMOQJ-STQMWFEESA-N CC(C[C@@H]1N=C(O)[C@@H](N=C1O)Cc1ccccc1)C InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1 (3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione 260.15 7076347 CHEMBL189999 BXGC0020877 Puulenal C17H24O3 JNNJDAJBKDFPKW-DKZLNJBMSA-N O=CC1=CC[C@@H]2[C@](/C/1=C\OC(=O)C)(C)CCCC2(C)C InChI=1S/C17H24O3/c1-12(19)20-11-14-13(10-18)6-7-15-16(2,3)8-5-9-17(14,15)4/h6,10-11,15H,5,7-9H2,1-4H3/b14-11-/t15-,17+/m0/s1 [(E)-[(4aS,8aS)-2-formyl-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ylidene]methyl] acetate 276.17 23425487 BXGC0020878 13-O-Acetylphorbol-20-linoleate C40H60O8 YSXDURFMHDUCMP-BQXPDDNPSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O InChI=1S/C40H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h11-12,14-15,23-24,28,31-32,34,36,44-46H,7-10,13,16-22,25-26H2,1-6H3/b12-11-,15-14-/t28-, 668.43 6451043 CHEMBL2375782 BXGC0020879 rubriflorin A C30H38O10 WBQRNKRTGAKXNI-DATCFSHWSA-N COC(=O)C[C@H]1OC([C@H]2[C@]31O[C@H](C2)[C@@H]1[C@@]2(C3)CC[C@]3([C@H]4[C@](O2)(C1=O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]4[C@@H](C3=O)C)C)(C)C InChI=1S/C30H38O10/c1-12-18-21-20(13(2)25(34)36-21)39-30-22(18)27(5,23(12)32)7-8-28(40-30)11-29-15(9-14(37-29)19(28)24(30)33)26(3,4)38-16(29)10-17(31)35-6/h12-16,18-22H,7-11H2,1-6H3/t12-,13-,14+,15-,16+,18+,19-,20+,21+,22-,27-,28-,29+,30-/m0/s1 558.25 16736657 CHEMBL388392 BXGC0020880 Protostephanine C21H27NO4 GMRPVRSCPJYUDP-UHFFFAOYSA-N COc1cc(OC)c2c(c1)c1cc(OC)c(cc1CCN(CC2)C)OC InChI=1S/C21H27NO4/c1-22-8-6-14-10-20(25-4)21(26-5)13-17(14)18-11-15(23-2)12-19(24-3)16(18)7-9-22/h10-13H,6-9H2,1-5H3 357.19 632119 BXGC0020881 Sumatrol C23H22O7 ZPEHYKMRUBEPSQ-LCMMRXEZSA-N COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2CC(Oc2cc1O)C(=C)C InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14?,19-,20+/m1/s1 410.14 46173329 BXGC0020882 n.a C19H32O3 DYFXKQIZAHPOSD-NEDUEBAWSA-N CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](C(=O)OC)O InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h4-5,7-8,10-11,18,20H,3,6,9,12-17H2,1-2H3/b5-4-,8-7-,11-10-/t18-/m1/s1 308.24 BXGC0020883 5,4'-dihydroxy-7,8,2',3'-tetramethoxyflavone C19H18O8 XJMLRDUBVCDIKJ-UHFFFAOYSA-N COc1c(O)ccc(c1OC)c1cc(=O)c2c(o1)c(OC)c(cc2O)OC InChI=1S/C19H18O8/c1-23-14-8-12(22)15-11(21)7-13(27-19(15)18(14)26-4)9-5-6-10(20)17(25-3)16(9)24-2/h5-8,20,22H,1-4H3 5-hydroxy-2-(4-hydroxy-2,3-dimethoxyphenyl)-7,8-dimethoxychromen-4-one 374.1 13963777 BXGC0020884 Thiourea CH4N2S UMGDCJDMYOKAJW-UHFFFAOYSA-N NC(=N)S InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) thiourea 76.01 2723790 TOU 50229993 CHEMBL260876 BXGC0020885 asym-zeta-Carotene C40H60 YTZIWAULTIDEEY-JLGWONFISA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,17,19-22,25,27-31H,13-14,16,18,23-24,26,32H2,1-10H3/b12-11+,25-15+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ (6E,8E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,22,26,30-undecaene 540.47 16061252 BXGC0020886 (1S,2R)-1-(4-Hydroxy-3-Methoxyphenyl)-2-[4-(3-Hydroxypropyl)-2,6-Dimethoxyphenoxy]Propane-1,3-Diol C21H28O8 PDPGPZQOSGGKIP-UXHICEINSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C21H28O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h6-7,9-11,19-20,22-25H,4-5,8,12H2,1-3H3/t19-,20+/m1/s1 (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol 408.18 21574506 CHEMBL2088628 BXGC0020887 n.a C17H34O3 FWZUXWSQLNHYIC-INIZCTEOSA-N CCCCCCCCCCCCCC[C@@H](CC(=O)O)O InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/t16-/m0/s1 (3S)-3-hydroxyheptadecanoic acid 286.25 98093872 BXGC0020888 Cyclopropanemethanol, 2,2-dimethyl-3-(2-methylpropenyl)-, acetate, trans- C12H20O2 OTWVMTYIYNDIOQ-GHMZBOCLSA-N CC(=O)OC[C@@H]1[C@H](C1(C)C)C=C(C)C InChI=1S/C12H20O2/c1-8(2)6-10-11(12(10,4)5)7-14-9(3)13/h6,10-11H,7H2,1-5H3/t10-,11-/m1/s1 [(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl acetate 196.15 91710959 BXGC0020889 n.a C15H24O4 TZEWFOYXFPJVKT-NITOHGBPSA-N OOC(/C=C/C[C@H]([C@@H]1C[C@H](O)C(=CC1=O)C)C)(C)C InChI=1S/C15H24O4/c1-10(6-5-7-15(3,4)19-18)12-9-13(16)11(2)8-14(12)17/h5,7-8,10,12-13,16,18H,6,9H2,1-4H3/b7-5+/t10-,12+,13+/m1/s1 268.17 BXGC0020890 Methylsyringin C18H26O9 KDZYNPVXUQIVAO-LSUNSJSKSA-N COC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18+/m1/s1 (2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 386.16 15108321 CHEMBL3236505 BXGC0020891 Prostalidin A C21H14O8 SPDGJRPFXFRCMO-UHFFFAOYSA-N COc1c2OCOc2cc2c1cc1C(=O)OCc1c2c1cc2OCOc2cc1O InChI=1S/C21H14O8/c1-24-19-10-2-11-13(6-25-21(11)23)18(9(10)3-17-20(19)29-8-28-17)12-4-15-16(5-14(12)22)27-7-26-15/h2-5,22H,6-8H2,1H3 9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-methoxy-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 394.07 443016 BXGC0020892 Picrocrocin C16H26O7 WMHJCSAICLADIN-VKSCUUAMSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)C=O)C)C([C@H](C1O)O)O InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12?,13+,14?,15-/m1/s1 (4R)-2,6,6-trimethyl-4-[(2R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde 330.17 22833654 BXGC0020893 3,5-Hexalobine C C18H23NO2 BDCXIQBZUKFYBG-JKSUJKDBSA-N CC1(C)O[C@H]1Cc1ccc2c(c1)c(c[nH]2)C[C@H]1OC1(C)C InChI=1S/C18H23NO2/c1-17(2)15(20-17)8-11-5-6-14-13(7-11)12(10-19-14)9-16-18(3,4)21-16/h5-7,10,15-16,19H,8-9H2,1-4H3/t15-,16+/m0/s1 5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indole 285.17 11778693 BXGC0020894 Isoariculatin C21H20O12 RSPZVQZNRINVPE-ZGNDCXKCSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-11-13(25)16(28)18(30)21(32-11)31-10-5-9(24)12-15(27)17(29)19(33-20(12)14(10)26)7-1-3-8(23)4-2-7/h1-5,11,13,16,18,21-26,28-30H,6H2/t11-,13-,16+,18-,21-/m1/s1 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 5318021 BXGC0020895 n.a C17H23Cl6N3O2S BFVRAKVNXYQMID-KKOKHZNYSA-N OC(=N[C@@H](c1nccs1)C)[C@@H](N(C(=O)C[C@H](C(Cl)(Cl)Cl)C)C)C[C@H](C(Cl)(Cl)Cl)C InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12+/m1/s1 542.96 BXGC0020896 n.a C17H16O KCIQTUQPBPPKJJ-UHFFFAOYSA-N CC(=O)C1=CC=C(C1)C1=CC=C(C1)C1=CC=CC1 InChI=1S/C17H16O/c1-12(18)14-6-7-16(10-14)17-9-8-15(11-17)13-4-2-3-5-13/h2-4,6-9H,5,10-11H2,1H3 236.12 BXGC0020897 [(1R,2R,4aalpha,5'E)-2alpha,5,5,8abeta-Tetramethyl-4beta-acetoxy-4',5'-dihydrospiro[decalin-1,2'(3'H)-furan]-5'-ylidene]acetic acid C21H32O5 IWSKYCJOAZZKEJ-OFFVNLDOSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CC/C(=C\C(=O)O)/O2 InChI=1S/C21H32O5/c1-13-11-16(25-14(2)22)18-19(3,4)8-6-9-20(18,5)21(13)10-7-15(26-21)12-17(23)24/h12-13,16,18H,6-11H2,1-5H3,(H,23,24)/b15-12+/t13-,16-,18+,20+,21-/m1/s1 (2E)-2-[(4aS,5R,7R,8R,8aS)-5-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetic acid 364.22 101357917 BXGC0020898 n.a C38H50O6 QDKLRKZQSOQWJQ-JGWHSXGBSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@@H](C(=C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28-,37+,38-/m0/s1 602.36 CHEMBL2087609 BXGC0020899 Karacoline C22H35NO4 HKQZUYOVMYOFIT-JEJCSOMWSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19-,20+,21+,22-/m1/s1 377.26 25083395 BXGC0020900 (-)-Modhephene C15H24 APGXRXFCBZKIAN-TUKIKUTGSA-N C[C@H]1CC[C@@]23[C@@]1(CCC2)C(=CC3(C)C)C InChI=1S/C15H24/c1-11-6-9-14-7-5-8-15(11,14)12(2)10-13(14,3)4/h10-11H,5-9H2,1-4H3/t11-,14-,15+/m0/s1 204.19 42608195 BXGC0020901 Rhodesiacridone C20H19NO7 AKJQUGNUJATZNP-UHFFFAOYSA-N COC(=O)C(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(CO)O InChI=1S/C20H19NO7/c1-21-12-6-4-3-5-10(12)18(24)16-13(23)8-14-11(17(16)21)7-15(28-14)20(26,9-22)19(25)27-2/h3-6,8,15,22-23,26H,7,9H2,1-2H3 methyl 2,3-dihydroxy-2-(5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl)propanoate 385.12 10430166 BXGC0020902 rocellaric acid C19H34O4 WLGALFYTFVOQPY-BBWFWOEESA-N CCCCCCCCCCCCC[C@H]1OC(=O)[C@H]([C@@H]1C(=O)O)C InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h15-17H,3-14H2,1-2H3,(H,20,21)/t15-,16+,17-/m0/s1 (2R,3S,4S)-4-methyl-5-oxo-2-tridecyloxolane-3-carboxylic acid 326.25 10019295 BXGC0020903 molephantinin C20H24O6 VUURQISRHJCAJY-CXRMMEALSA-N C/C=C(/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C)\C InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1 [(3aR,4S,6E,9Z,11S,11aS)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate 360.16 5281485 CHEMBL189129 BXGC0020904 n.a C20H20N2O7 LKMPZXMXCXGCGV-LWUBGYQZSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)n2C(=O)CCc4c2c3ccn4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H20N2O7/c23-8-14-17(25)18(26)19(27)20(29-14)28-9-1-2-10-11-5-6-21-12-3-4-15(24)22(16(11)12)13(10)7-9/h1-2,5-7,14,17-20,23,25-27H,3-4,8H2/t14-,17-,18+,19-,20-/m1/s1 400.13 BXGC0020905 n.a C15H22 WILLVGWOOMVDNT-FMKGYKFTSA-N C[C@@H]1CC=C2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,10,12-14H,1,5-6,8H2,2-4H3/t10-,12-,13-,14-/m1/s1 202.17 BXGC0020906 n.a C20H26O3 LCCOXVDJFONGRT-GOSISDBHSA-N COc1cc(ccc1O)C[C@@H](CCCCCc1ccccc1)O InChI=1S/C20H26O3/c1-23-20-15-17(12-13-19(20)22)14-18(21)11-7-3-6-10-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,15,18,21-22H,3,6-7,10-11,14H2,1H3/t18-/m1/s1 314.19 BXGC0020907 n.a C30H52O4 SHCBCKBYTHZQGZ-IQABTIBQSA-N CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@H]2[C@@]1(C)CC[C@H](C2(C)C)O)O)C)(O)C)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30+/m0/s1 476.39 BXGC0020908 Gambogenific Acid C38H46O9 PYFLPJICKBMZSN-ABLNVRIDSA-N C/C(=C\Cc1c2O[C@H](Cc2c2c(c1O)C(=O)C1=C[C@@H]3C[C@@H]4[C@@]1(O2)[C@@](C/C=C(\C(=O)O)/C)(OC4(C)C)C3=O)C(O)(C)C)/CCC=C(C)C InChI=1S/C38H46O9/c1-19(2)10-9-11-20(3)12-13-23-29(39)28-30(40)25-16-22-17-26-36(7,8)47-37(33(22)41,15-14-21(4)34(42)43)38(25,26)46-32(28)24-18-27(35(5,6)44)45-31(23)24/h10,12,14,16,22,26-27,39,44H,9,11,13,15,17-18H2,1-8H3,(H,42,43)/b20-12+,21-14-/t22-,26 646.31 25208911 CHEMBL558353 BXGC0020909 Smilaside J C41H44O19 VYMMTCTURQFSOW-QQDXMYHHSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H44O19/c1-53-28-17-23(5-12-26(28)44)8-14-32(46)55-20-31-36(50)39(58-34(48)16-7-22-3-10-25(43)11-4-22)41(59-31,60-40-38(52)37(51)35(49)30(19-42)57-40)21-56-33(47)15-9-24-6-13-27(45)29(18-24)54-2/h3-18,30-31,35-40,42-45,49-52H,19-21H2,1-2H3/b14- [(2S,3S,4R,5R)-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 840.25 24850451 BXGC0020910 (+)-Isolongifolene-9-one C15H22O LGSKOQUJWNADCQ-MEBBXXQBSA-N O=C1C=C2C(C)(C)[C@H]3C[C@]2(C(C1)(C)C)CC3 InChI=1S/C15H22O/c1-13(2)9-11(16)7-12-14(3,4)10-5-6-15(12,13)8-10/h7,10H,5-6,8-9H2,1-4H3/t10-,15-/m1/s1 218.17 92278848 BXGC0020911 Debromohymenialdisine C11H11N5O2 JYRJOQGKGMHTOO-VURMDHGXSA-N N=C1N=C(/C(=C/2\CCN=C(c3c2cc[nH]3)O)/N1)O InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6- (4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one 245.09 135451156 DB04367 DBQ CHEMBL255465 BXGC0020912 prehnitene C10H14 UOHMMEJUHBCKEE-UHFFFAOYSA-N Cc1c(C)ccc(c1C)C InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3 1,2,3,4-tetramethylbenzene 134.11 10263 CHEMBL1797278 BXGC0020913 n.a C15H18O5 ANTYQIKMKBUESI-NVULAGHYSA-N CC(=O)/C=C/[C@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)[C@@H](CC1=O)O InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h4-5,8,10-11,14,17H,6H2,1-3H3/b5-4+/t8-,10-,11+,14-/m0/s1 278.12 BXGC0020914 Aspartic Acid C4H7NO4 CKLJMWTZIZZHCS-UHFFFAOYSA-N OC(=O)CC(C(=O)O)N InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9) 2-azaniumyl-4-hydroxy-4-oxobutanoate 133.04 424 BXGC0020915 n.a C16H22O4 XXEZBUQSFPDVPL-SXBWXJKFSA-N O=C1[C@H](O)C[C@@H](C2=C1C[C@H]1[C@@H](CC[C@]1(O2)C)C(=C)C)O InChI=1S/C16H22O4/c1-8(2)9-4-5-16(3)11(9)6-10-14(19)12(17)7-13(18)15(10)20-16/h9,11-13,17-18H,1,4-7H2,2-3H3/t9-,11-,12+,13-,16+/m0/s1 278.15 127037596 CHEMBL3754263 BXGC0020916 4,6-dibromo-2-(2',4'-dibromo)phenoxyanisole C13H8Br4O2 NVNCBGPDUILJTG-UHFFFAOYSA-N COc1c(cc(cc1Br)Br)Oc1ccc(cc1Br)Br InChI=1S/C13H8Br4O2/c1-18-13-10(17)5-8(15)6-12(13)19-11-3-2-7(14)4-9(11)16/h2-6H,1H3 1,5-dibromo-3-(2,4-dibromophenoxy)-2-methoxybenzene 511.73 15884894 CHEMBL220432 BXGC0020917 Cuneataside D C19H28O12 BFAJLSKYUOPYBU-ZXYOEULESA-N COc1cc(ccc1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H28O12/c1-7-12(21)14(23)16(25)18(29-7)28-6-11-13(22)15(24)17(26)19(31-11)30-8-3-4-9(20)10(5-8)27-2/h3-5,7,11-26H,6H2,1-2H3/t7-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1 (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol 448.16 11539633 BXGC0020918 7,10,13-Hexadecatrienenal C16H26O USMAGXMGZXKLHT-IUQGRGSQSA-N O=CCCCCC/C=C/C/C=C/C/C=C/CC InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3/b4-3+,7-6+,10-9+ (7E,10E,13E)-hexadeca-7,10,13-trienal 234.2 14543490 BXGC0020919 aurentiamide acetate C27H28N2O4 VZPAURMDJZOGHU-BBMPLOMVSA-N CC(=O)OCC(N=C([C@@H](N=C(c1ccccc1)O)Cc1ccccc1)O)Cc1ccccc1 InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24?,25-/m0/s1 [2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate 444.2 101757041 BXGC0020920 Myricetin 3,3',4'-Trimethylether C18H16O8 YTYFGDJADQYGLC-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1OC)O InChI=1S/C18H16O8/c1-23-13-5-8(4-11(21)17(13)24-2)16-18(25-3)15(22)14-10(20)6-9(19)7-12(14)26-16/h4-7,19-21H,1-3H3 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3-methoxychromen-4-one 360.08 44259719 CHEMBL1689269 BXGC0020921 Hydroxysaikosaponin a C42H70O14 WBZUTWKOBMHGCT-QQXQGMKQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3[C@H](O)C=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H70O14/c1-20-28(48)33(56-35-31(51)30(50)29(49)24(17-43)54-35)32(52)36(53-20)55-27-9-10-38(4)25(39(27,5)18-44)8-11-40(6)34(38)23(46)14-21-22-15-37(2,3)12-13-42(22,19-45)26(47)16-41(21,40)7/h14,20,22-36,43-52H,8-13,15-19H2,1-7H3/t20-,22+,23-,24- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]ox 798.48 101690817 CHEMBL3792906 BXGC0020922 bufogargarizin A C25H30O8 UKXMUDIZBSVEME-JVDUOENTSA-N O[C@H]1CC[C@]2([C@@H](C(=O)C1)C[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)O InChI=1S/C25H30O8/c1-12(26)32-21-20(13-3-4-19(29)31-11-13)23(2)7-6-15-16(25(23)22(21)33-25)10-17-18(28)9-14(27)5-8-24(15,17)30/h3-4,11,14-17,20-22,27,30H,5-10H2,1-2H3/t14-,15-,16+,17+,20-,21+,22+,23+,24-,25+/m0/s1 458.19 49818075 BXGC0020923 n.a C18H20O7 CZKPUZKGTUPACP-GFCCVEGCSA-N OC[C@@H](C(=O)c1ccc(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O InChI=1S/C18H20O7/c1-23-14-6-10(4-5-13(14)20)17(21)12(9-19)11-7-15(24-2)18(22)16(8-11)25-3/h4-8,12,19-20,22H,9H2,1-3H3/t12-/m1/s1 348.12 BXGC0020924 Camelliquercetiside D C36H36O18 IJYHCBQZOMHTFY-WAUDLAJOSA-N O=C(O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O InChI=1S/C36H36O18/c1-14-26(43)29(46)31(48)35(50-14)49-13-23-27(44)30(47)34(53-24(42)9-4-15-2-6-17(37)7-3-15)36(52-23)54-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,2 [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 756.19 57384062 CHEMBL1957049 BXGC0020925 asterinin E C26H35N5O9 CJCYMDBASVMOKO-UHFFFAOYSA-N OCC(C(=NC(c1ccccc1)CC(=NC(C(=O)OC)C(O)C)O)O)N=C(C(C(O)C)NC(=O)c1ccc[nH]1)O InChI=1S/C26H35N5O9/c1-14(33)21(31-23(36)17-10-7-11-27-17)25(38)29-19(13-32)24(37)28-18(16-8-5-4-6-9-16)12-20(35)30-22(15(2)34)26(39)40-3/h4-11,14-15,18-19,21-22,27,32-34H,12-13H2,1-3H3,(H,28,37)(H,29,38)(H,30,35)(H,31,36) methyl 3-hydroxy-2-[[3-[[3-hydroxy-2-[[3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate 561.24 3083496 BXGC0020926 stemarin C20H34O2 FTJVSKZQYPUTJW-WLWSEXLFSA-N OC[C@]1(C)CCC[C@]2([C@H]1CC[C@@H]1[C@@]32CC[C@H](C3)[C@](C1)(C)O)C InChI=1S/C20H34O2/c1-17(13-21)8-4-9-18(2)16(17)6-5-15-11-19(3,22)14-7-10-20(15,18)12-14/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16+,17+,18+,19-,20-/m1/s1 306.26 12151291 BXGC0020927 Gomisin L2 C22H26O6 BVMLGLOHSDNEJG-NWDGAFQWSA-N COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c2c(c3)OCO2)C)cc(c1OC)O InChI=1S/C22H26O6/c1-11-6-13-8-15(23)19(24-3)21(25-4)17(13)18-14(7-12(11)2)9-16-20(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1 386.17 5317807 BXGC0020928 3,5beta-Dimethyl-9-methoxy-5,6,7,8-tetrahydronaphtho[2,3-b]furan-4-carbaldehyde C16H18O3 SOSVPFUUQJTENT-VIFPVBQESA-N COc1c2CCC[C@@H](c2c(c2c1occ2C)C=O)C InChI=1S/C16H18O3/c1-9-5-4-6-11-13(9)12(7-17)14-10(2)8-19-16(14)15(11)18-3/h7-9H,4-6H2,1-3H3/t9-/m0/s1 (5S)-9-methoxy-3,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-4-carbaldehyde 258.13 14707241 BXGC0020929 (20S)-3beta-(2-O-alpha-L-Rhamnopyranosyl-3-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-21-(beta-D-glucopyranosyloxy)dammara-24-ene-20-ol C53H90O21 XJWAAYKMTSFPQJ-IHTWHQQFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C53H90O21/c1-24(2)10-9-16-53(66,23-68-46-41(64)39(62)36(59)29(20-54)70-46)27-13-18-51(7)26(27)11-12-32-50(6)17-15-33(49(4,5)31(50)14-19-52(32,51)8)72-48-44(74-47-42(65)38(61)34(57)25(3)69-47)43(37(60)30(21-55)71-48)73-45-40(63)35(58)28(56)22-67-4 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13, 1062.6 21579918 BXGC0020930 Upunaphenol D C56H42O12 DVRLJFWTPJSLED-RIVOIQFKSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)cc(cc2)[C@@H]1Oc2c([C@H]1c1cc(O)cc(c1)O)c(/C=C/c1ccc(cc1)O)cc(c2)O InChI=1S/C56H42O12/c57-35-10-2-28(3-11-35)1-4-31-17-42(64)26-47-49(31)50(33-18-38(60)23-39(61)19-33)56(67-47)32-9-16-46-44(22-32)52(55(66-46)30-7-14-37(59)15-8-30)45-25-43(65)27-48-53(45)51(34-20-40(62)24-41(63)21-34)54(68-48)29-5-12-36(58)13-6-29/h1-27,5 5-[(2R,3R)-4-[(2R,3R)-5-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3 906.27 16201914 BXGC0020931 Isaindigotone C20H18N2O4 UBCUTNIGHUVICE-UKTHLTGXSA-N COc1cc(/C=C/2\CCn3c2nc2ccccc2c3=O)cc(c1O)OC InChI=1S/C20H18N2O4/c1-25-16-10-12(11-17(26-2)18(16)23)9-13-7-8-22-19(13)21-15-6-4-3-5-14(15)20(22)24/h3-6,9-11,23H,7-8H2,1-2H3/b13-9+ 350.13 135433966 50250921 CHEMBL518103 BXGC0020932 n.a C22H38O4 ZLHIOIIUQWUZEK-DSIDUYFZSA-N COC(C[C@@H](CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C)OC InChI=1S/C22H38O4/c1-15(14-19(25-5)26-6)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(23)24/h15,17-19H,2,7-14H2,1,3-6H3,(H,23,24)/t15-,17+,18+,21-,22+/m1/s1 366.28 BXGC0020933 n.a C15H22O2 IAHVMQAYDBMMQB-CABCVRRESA-N O=C1C=C[C@@](C=C1[C@]1(C)CCCC1(C)C)(C)O InChI=1S/C15H22O2/c1-13(2)7-5-8-15(13,4)11-10-14(3,17)9-6-12(11)16/h6,9-10,17H,5,7-8H2,1-4H3/t14-,15+/m1/s1 (4R)-4-hydroxy-4-methyl-2-[(1R)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-dien-1-one 234.16 22297659 BXGC0020934 n.a C21H30O8 UTBLUTBCAVVCIO-VIJDHDKPSA-N OC[C@@H]1O[C@H](OCCc2c(C)cc3c(c2C)C(=O)[C@](C3)(C)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O8/c1-10-6-12-7-21(3,9-23)19(27)15(12)11(2)13(10)4-5-28-20-18(26)17(25)16(24)14(8-22)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21-/m0/s1 410.19 BXGC0020935 n.a C30H26O14 MUESDCGQEZPHAM-VORNLAKCSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1cccc(c1)O)O InChI=1S/C30H26O14/c31-12-21-24(38)28(43-22(37)7-4-13-2-1-3-15(32)8-13)26(40)30(42-21)44-29-25(39)23-19(36)10-16(33)11-20(23)41-27(29)14-5-6-17(34)18(35)9-14/h1-11,21,24,26,28,30-36,38,40H,12H2/b7-4+/t21-,24-,26-,28+,30+/m1/s1 610.13 BXGC0020936 n.a C37H40N2O5 WCRGITKUZAHUSZ-XIFFEERXSA-N COc1ccc2c(c1)CCN=C2Cc1ccc(c(c1)Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)OC InChI=1S/C37H40N2O5/c1-39-17-15-27-22-35(42-4)36(43-5)23-31(27)33(39)19-24-6-9-28(10-7-24)44-37-20-25(8-13-34(37)41-3)18-32-30-12-11-29(40-2)21-26(30)14-16-38-32/h6-13,20-23,33H,14-19H2,1-5H3/t33-/m0/s1 592.29 BXGC0020937 Stigmastadienone C29H46O MKGZDUKUQPPHFM-CMDGGOBGSA-N CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+ 17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 410.35 5364563 BXGC0020938 Mubenin B C41H66O11 AHIONNAGCSGVAB-PTCKUGFYSA-N O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2C1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C41H66O11/c1-21-28(42)30(44)32(46)34(50-21)51-24-20-49-33(31(45)29(24)43)52-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25?,26?,27- (4aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 734.46 6325134 BXGC0020939 14-acetoxybupleurotoxin C19H24O3 SFZVRHWQKJMBGD-XHWFXLNJSA-N CCCC(OC(=O)C)CC/C=C/C=C/C#CC#C/C=C\CO InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12- [(7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate 300.17 6435768 BXGC0020940 (2R)-2,5,5,8abeta-Tetramethyl-2alpha,4aalpha-epoxy-3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran C13H20O2 QXHORPLJTIHQGR-YNEHKIRRSA-N C[C@]12CC[C@]3(O1)[C@](O2)(C)C=CCC3(C)C InChI=1S/C13H20O2/c1-10(2)6-5-7-11(3)13(10)9-8-12(4,14-11)15-13/h5,7H,6,8-9H2,1-4H3/t11-,12+,13+/m0/s1 208.15 21636591 BXGC0020941 n.a C10H14O3 KFKGGMRELGBRAF-ZETCQYMHSA-N OC(=O)[C@@H]1CC(=O)C(=CC1(C)C)C InChI=1S/C10H14O3/c1-6-5-10(2,3)7(9(12)13)4-8(6)11/h5,7H,4H2,1-3H3,(H,12,13)/t7-/m0/s1 182.09 15109115 BXGC0020942 19-O-Acetyl-14-deoxy-11,12-didehydroandrographolide C22H30O5 LEZFQUGXNJHTGD-TUTLYMRMSA-N CC(=O)OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C InChI=1S/C22H30O5/c1-14-5-8-18-21(3,17(14)7-6-16-10-12-26-20(16)25)11-9-19(24)22(18,4)13-27-15(2)23/h6-7,10,17-19,24H,1,5,8-9,11-13H2,2-4H3/b7-6+/t17-,18+,19-,21+,22+/m1/s1 [(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate 374.21 46179874 CHEMBL3262987 BXGC0020943 D-Leucine C6H13NO2 ROHFNLRQFUQHCH-RXMQYKEDSA-N N[C@@H](C(=O)O)CC(C)C InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 (2R)-2-amino-4-methylpentanoic acid 131.09 439524 DLE CHEMBL1232258 BXGC0020944 Bipindaloside C30H46O3 MUCRYNWJQNHDJH-VTVIAGDMSA-N C[C@@H]1CCC2(C([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24?,27+,28-,29-,30?/m1/s1 (1S,2R,6aR,6aS,6bR,8aR,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 454.34 10939393 CHEMBL417927 BXGC0020945 n.a C20H30O CQHXWPMUHGVWES-VYJAJWGXSA-N O=C[C@]1(C)CCC[C@]2([C@H]1C=C[C@@H]1[C@@H]2CCC(=C1)C(C)C)C InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,9,12-14,16-18H,5-6,8,10-11H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1 286.23 BXGC0020946 8-hydroxydihydrosanguinarine C20H15NO5 YZRQUTZNTDAYPJ-UHFFFAOYSA-N OC1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C20H15NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7,20,22H,8-9H2,1H3 349.1 14313843 CHEMBL1921809 BXGC0020947 Sweroside C16H22O9 VSJGJMKGNMDJCI-JCHAVLMJSA-N C=C[C@@H]1[C@H](OC=C2[C@@H]1CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10+,11+,12-,13+,15+,16-/m0/s1 (3R,4S,4aR)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one 358.13 9906781 BXGC0020948 Mucronulatol C17H18O5 NUNFZNIXYWTZMW-LLVKDONJSA-N COc1c(ccc(c1O)OC)[C@H]1COc2c(C1)ccc(c2)O InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1 (3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 302.12 442811 CHEMBL253474 BXGC0020949 1,7-Dihydroxy-2,3-Methylenedioxyxanthone C14H8O6 BMRWSZGEVSNEOM-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)cc2c(c1O)OCO2 InChI=1S/C14H8O6/c15-6-1-2-8-7(3-6)12(16)11-9(20-8)4-10-14(13(11)17)19-5-18-10/h1-4,15,17H,5H2 8,11-dihydroxy-[1,3]dioxolo[4,5-b]xanthen-10-one 272.03 5316803 CHEMBL2436930 BXGC0020950 Echitamidine C20H24N2O3 DWLJVOJBWLYMJO-AXRAJECPSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1[C@@H](CN2CC4)[C@@H](O)C)cccc3 InChI=1S/C20H24N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,11-13,16,21,23H,7-10H2,1-2H3/t11-,12-,13-,16-,20+/m0/s1 340.18 10991442 BXGC0020951 7,8-Dihydroxy-isobutyryl-thymol C14H20O5 OHCHAAIKJDAFAY-UHFFFAOYSA-N OCc1ccc(c(c1)O)C(COC(=O)C(C)C)(O)C InChI=1S/C14H20O5/c1-9(2)13(17)19-8-14(3,18)11-5-4-10(7-15)6-12(11)16/h4-6,9,15-16,18H,7-8H2,1-3H3 [2-hydroxy-2-[2-hydroxy-4-(hydroxymethyl)phenyl]propyl] 2-methylpropanoate 268.13 5316783 BXGC0020952 4'-hydroxy-5,7-dimethoxyisoflavone C17H14O5 YZBVKMUAJDLNMZ-UHFFFAOYSA-N COc1cc(OC)cc2c1c(=O)c(co2)c1ccc(cc1)O InChI=1S/C17H14O5/c1-20-12-7-14(21-2)16-15(8-12)22-9-13(17(16)19)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3 298.08 12458245 50241820 CHEMBL445815 BXGC0020953 diplopterol C30H52O PNJBOAVCVAVRGR-UDCAXGDQSA-N C[C@]12CC[C@@H]([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C(O)(C)C InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1 2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-ol 428.4 164874 CHEMBL2448591 BXGC0020954 2-phenylquinoline C15H11N FSEXLNMNADBYJU-UHFFFAOYSA-N c1ccc(cc1)c1ccc2c(n1)cccc2 InChI=1S/C15H11N/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H 2-phenylquinoline 205.09 71545 CHEMBL89786 BXGC0020955 Lespeflorin G11 C25H26O5 RUXZLRGFTZAFJO-MBSDFSHPSA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1cc(c1c2C=CC(O1)(C)C)O)C InChI=1S/C25H26O5/c1-13(2)5-6-14-9-17-21(11-19(14)26)28-12-18-16-10-20(27)24-15(22(16)29-23(17)18)7-8-25(3,4)30-24/h5,7-11,18,23,26-27H,6,12H2,1-4H3/t18-,23-/m0/s1 406.18 25243327 CHEMBL564950 BXGC0020956 9-O-Demethylhomolycorine C17H19NO4 VLDOBKJPRUQEEC-FVQBIDKESA-N COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)OC(=O)c2cc1O InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1 301.13 388787 CHEMBL1979251 BXGC0020957 Bufalin-3-Hemisuberate C32H46O7 RMMRFKRTCRMYRY-IHSZOXLFSA-N OC(=O)CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C32H46O7/c1-30-16-13-23(39-29(36)8-6-4-3-5-7-27(33)34)19-22(30)10-11-26-25(30)14-17-31(2)24(15-18-32(26,31)37)21-9-12-28(35)38-20-21/h9,12,20,22-26,37H,3-8,10-11,13-19H2,1-2H3,(H,33,34)/t22-,23+,24-,25+,26-,30+,31-,32+/m1/s1 8-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoic acid 542.32 67050194 CHEMBL2069056 BXGC0020958 n.a C17H22O4 XENYZNVJFQEFDC-LFLWPQTJSA-N CC(=O)O[C@H]1C/C=C(\C)/CC[C@@H]2[C@@H](/C=C/1\C)OC(=O)C2=C InChI=1S/C17H22O4/c1-10-5-7-14-12(3)17(19)21-16(14)9-11(2)15(8-6-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16+/m0/s1 290.15 BXGC0020959 n.a C15H24O4 YFQRESLNQCVIHZ-RUFHOYTMSA-N C[C@@H]1CCC[C@]2(O[C@@H]1C[C@@H]1[C@@H](C)C(=O)O[C@@H]1[C@H]2O)C InChI=1S/C15H24O4/c1-8-5-4-6-15(3)13(16)12-10(7-11(8)19-15)9(2)14(17)18-12/h8-13,16H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13-,15-/m1/s1 268.17 BXGC0020960 n.a C20H24O5 GSIZVLCQLAZSSP-QAJFTPDKSA-N COc1cc(ccc1O)[C@H]([C@H]([C@H](Cc1ccc2c(c1)OCO2)C)C)O InChI=1S/C20H24O5/c1-12(8-14-4-7-17-19(9-14)25-11-24-17)13(2)20(22)15-5-6-16(21)18(10-15)23-3/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13-,20-/m0/s1 4-[(1S,2S,3S)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol 344.16 25007695 BXGC0020961 Preleoheterin C20H30O4 LRQKKQYUECPRMI-YHUSEBDRSA-N O=C1[C@H](O)[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CC[C@@]1(O2)C=COC1 InChI=1S/C20H30O4/c1-13-14(21)15(22)16-17(2,3)6-5-7-18(16,4)20(13)9-8-19(24-20)10-11-23-12-19/h10-11,13-14,16,21H,5-9,12H2,1-4H3/t13-,14-,16+,18+,19-,20-/m1/s1 334.21 15726752 BXGC0020962 undulifoline C20H24N2O3 ITRBOGBMPGNZBO-AJRGADBESA-N COC(=O)[C@@]12COCC[C@H]3[C@@H]1CCN([C@H]3c1c2[nH]c2c1cccc2)C InChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-/m0/s1 340.18 44561426 CHEMBL459209 BXGC0020963 Zierin C14H17NO7 KCVXNPDAHDGXFD-YOVYLDAJSA-N OC[C@H]1O[C@@H](O[C@@H](c2cccc(c2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 (2S)-2-(3-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile 311.1 441473 BXGC0020964 Capillene C12H14 JSQZPUUCMYDLKO-WJPDYIDTSA-N C/C=C/C=C/Cc1ccccc1 InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h2-8,10-11H,9H2,1H3/b3-2+,6-4+ [(2E,4E)-hexa-2,4-dienyl]benzene 158.11 6429143 BXGC0020965 campesterol C28H48O SGNBVLSWZMBQTH-PODYLUTMSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 173183 CHEMBL520535 BXGC0020966 n.a C8H14O MNZVNPXBJGMTLY-GJIOHYHPSA-N CC[C@@H](C/C=C/C=C)O InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h3,5-6,8-9H,1,4,7H2,2H3/b6-5+/t8-/m0/s1 126.1 BXGC0020967 8-O-Feruloylharpagide C25H32O13 XEAHABRMMIVTAK-AEDLCGPGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C/c2ccc(c(c2)OC)O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O13/c1-24(38-17(29)6-4-12-3-5-13(27)14(9-12)34-2)10-16(28)25(33)7-8-35-23(21(24)25)37-22-20(32)19(31)18(30)15(11-26)36-22/h3-9,15-16,18-23,26-28,30-33H,10-11H2,1-2H3/b6-4+/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-/m1/s1 [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 540.18 101402541 BXGC0020968 sitoindoside IV C57H100O12 IWPRSBXDWFAINE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC1C(OCC2OC(OC3CCC4(C(=CCC5C4CCC4(C5CCC4C(CCC(C(C)C)CC)C)C)C3)C)C(C(C2O)O)O)C(O)C(C(C1O)O)O InChI=1S/C57H100O12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(58)69-54-51(64)49(62)48(61)50(63)53(54)66-34-44-46(59)47(60)52(65)55(68-44)67-39-29-31-56(6)38(33-39)25-26-40-42-28-27-41(57(42,7)32-30-43(40)56)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46 [2-[[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate 976.72 127197 BXGC0020969 Secosubamolide C20H36O4 GRBBECUHXQCEBW-WNZNBFKUSA-N CCCCCCCCCCCCC/C=C(\[C@@H](C(=O)C)O)/C(=O)OC InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3/b18-16+/t19-/m1/s1 methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]hexadec-2-enoate 340.26 16104910 CHEMBL219035 BXGC0020970 Chrysanthemaxanthin C40H56O3 JRHJXXLCNATYLS-YYKJXEQTSA-N C/C(=C\C=C\C=C(\C=C\C=C(/[C@@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)\C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20-/t33-,34+,35+,36 (2S,6S,7aR)-2-[(2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 584.42 101298745 BXGC0020971 murrayacoumarin B C19H18O7 RYBFLVMGRQCAQI-UHFFFAOYSA-N O=c1ccc2c(o1)c(O)c(cc2)OCC1OC1(C)CC1CC(=C)C(=O)O1 InChI=1S/C19H18O7/c1-10-7-12(24-18(10)22)8-19(2)14(26-19)9-23-13-5-3-11-4-6-15(20)25-17(11)16(13)21/h3-6,12,14,21H,1,7-9H2,2H3 8-hydroxy-7-[[3-methyl-3-[(4-methylidene-5-oxooxolan-2-yl)methyl]oxiran-2-yl]methoxy]chromen-2-one 358.11 10383752 BXGC0020972 (+)-dihydrokaempferol 7-oxoanion C15H12O6 PADQINQHPQKXNL-LSDHHAIUSA-M [O-]c1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/p-1/t14-,15+/m0/s1 (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-5-olate 287.06 25244967 BXGC0020973 decaturin B C30H35NO6 TWFKYYSBMIGIGV-SCBNGLQJSA-N CC1=CC[C@H]2[C@@]([C@]31Oc1c([C@@H]3O)c(=O)oc(c1)c1cccnc1)(C)CC[C@@H]1[C@@]32CC[C@](OC3)(C1(C)C)O InChI=1S/C30H35NO6/c1-17-7-8-22-27(4,10-9-21-26(2,3)29(34)12-11-28(21,22)16-35-29)30(17)24(32)23-20(37-30)14-19(36-25(23)33)18-6-5-13-31-15-18/h5-7,13-15,21-22,24,32,34H,8-12,16H2,1-4H3/t21-,22-,24-,27+,28+,29-,30+/m0/s1 505.25 10896433 CHEMBL517512 BXGC0020974 n.a C51H86O6 NBVIIZOMXOSKIV-HFIYWVGBSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@@H]1O)CO)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C InChI=1S/C51H86O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(53)57-45-44(54)38(34-52)55-46(45)56-41-28-30-49(7)39(47(41,4)5)27-31-51(9)40(49)25-24-37-43-36(35(2)3)26-29-48(43,6)32-33-50(37,51)8/h24,36,38-41,43-46,52,54H,2,10-23,25-34H2,1,3-9H3/t36-,3 794.64 BXGC0020975 10-cinnamoylcatalpol C24H28O11 BSYHSWKTXMTFNF-NTLZGZQOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O11/c25-10-14-17(28)18(29)19(30)23(32-14)34-22-16-13(8-9-31-22)20(21-24(16,11-26)35-21)33-15(27)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25-26,28-30H,10-11H2/b7-6+/t13-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-phenylprop-2-enoate 492.16 71307080 BXGC0020976 n.a C22H26O5 DDMAUIOCNQXFHL-CQSZACIVSA-N COc1c2C[C@H](COc2cc(c1CC=C(C)C)OC)c1ccc(cc1O)O InChI=1S/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m1/s1 370.18 BXGC0020977 naringin C27H32O14 DFPMSGMNTNDNHN-UURCFQRRSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10?,16?,18-,20?,21-,22?,23-,24?,25+,26?,27-/m1/s1 7-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 580.18 91740219 BXGC0020978 Ichangin C26H32O9 GNNAZOFNKOMONV-MSGMIQHVSA-N O=C1OC[C@]2([C@H](C1)O)[C@@H](CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)C(O)(C)C InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 488.2 441801 BXGC0020979 n.a C22H28O3 OTUPBCGZQLZEQS-XLIONFOSSA-N CCOc1c(cc2c3c1O[C@H](C=C(C)C)[C@@H](c3c(cc2)C)O)C(C)C InChI=1S/C22H28O3/c1-7-24-21-16(13(4)5)11-15-9-8-14(6)18-19(15)22(21)25-17(20(18)23)10-12(2)3/h8-11,13,17,20,23H,7H2,1-6H3/t17-,20+/m1/s1 340.2 BXGC0020980 n.a C19H30O7 CIJCJSUCYZJZJR-QOJYVNSGSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,12,14-18,20,22-24H,7-9H2,1-4H3/b6-5+/t12-,14-,15-,16+,17-,18-/m1/s1 (E)-4-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one 370.2 10872343 BXGC0020981 3beta-[(2-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]oleana-12-ene-28-oic acid 2-O-alpha-L-rhamnopyranosyl-6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl ester C59H96O25 JEVQMFCVKPRBOJ-LVEPHLHJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@ InChI=1S/C59H96O25/c1-24-34(62)39(67)44(72)49(77-24)82-46-41(69)37(65)29(21-60)79-51(46)81-33-13-14-56(7)31(55(33,5)6)12-15-58(9)32(56)11-10-26-27-20-54(3,4)16-18-59(27,19-17-57(26,58)8)53(74)84-52-47(83-50-45(73)40(68)35(63)25(2)78-50)42(70)38(66)30(80-5 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R, 1204.62 72945687 BXGC0020982 n.a C16H17NO4 ILDJOSFNVDLQPM-MWNCTCPHSA-N O[C@H]1C=C[C@@H]2[C@]3([C@H]1O)CCN2Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h1-2,5-6,11,14-15,18-19H,3-4,7-8H2/t11-,14+,15-,16-/m0/s1 287.12 BXGC0020983 Picropolygamain C20H16O6 SCTKDFCQZSBHEE-GESALYCCSA-N O=C1OC[C@H]2[C@@H]1[C@H](c1ccc3c(c1)OCO3)c1c(C2)cc2c(c1)OCO2 InChI=1S/C20H16O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-2,4-6,12,18-19H,3,7-9H2/t12-,18+,19+/m0/s1 (5R,5aS,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 352.09 10338061 CHEMBL478942 BXGC0020984 acorenone B C15H24O HBTHUBMUAHAWBC-KCQAQPDRSA-N O=C1C[C@]2(CC=C1C)[C@@H](C)CC[C@H]2C(C)C InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15+/m0/s1 (1S,4S,5R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one 220.18 21674978 BXGC0020985 chrysanthetriol C15H26O3 ZJQHXIIOVKOVID-RDBSUJKOSA-N O[C@H]1C[C@@H](CCC(=C)[C@H](CCC1=C)O)C(O)(C)C InChI=1S/C15H26O3/c1-10-5-7-12(15(3,4)18)9-14(17)11(2)6-8-13(10)16/h12-14,16-18H,1-2,5-9H2,3-4H3/t12-,13+,14+/m1/s1 (1S,5S,9R)-9-(2-hydroxypropan-2-yl)-2,6-dimethylidenecyclodecane-1,5-diol 254.19 46173955 BXGC0020986 2-Oxaisodauc-5-En-12-Al C15H22O2 VYPYFZUEGQREKP-NFAWXSAZSA-N O=CC1=C[C@@H]2[C@H](CC[C@@]2(C(=O)CC1)C)C(C)C InChI=1S/C15H22O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-13H,4-7H2,1-3H3/t12-,13-,15+/m1/s1 (3R,3aS,8aS)-8a-methyl-8-oxo-3-propan-2-yl-1,2,3,3a,6,7-hexahydroazulene-5-carbaldehyde 234.16 14446658 CHEMBL2331813 BXGC0020987 n.a C19H20O7 SGWLCEXRWADMOA-ZDUSSCGKSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(OC)c(c(c2O)OC)OC InChI=1S/C19H20O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-8,13,21H,9H2,1-4H3/t13-/m0/s1 360.12 118727144 CHEMBL3397955 BXGC0020988 Mangiferonic Acid C30H46O3 MZPNVEOVZSHYMZ-NTXGJNAHSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1 454.34 14034474 CHEMBL490331 BXGC0020989 Caleic acid C18H30O2 FEWFGHQMEYATJR-XTEDJDMISA-N CCCCC/C=C\C/C=C\CCCC/C=C/CC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,15-16H,2-5,8,11-14,17H2,1H3,(H,19,20)/b7-6-,10-9-,16-15+ (3E,9Z,12Z)-octadeca-3,9,12-trienoic acid 278.22 5282815 BXGC0020990 Silybin C25H22O10 SEBFKMXJBCUCAI-ZSAXZHEQSA-N OC[C@H]1Oc2ccc(cc2OC1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)C1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23?,24?,25-/m1/s1 (2R)-3,5,7-trihydroxy-2-[(2R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 45933924 BXGC0020991 4,4-Dimethylcholesterol C29H50O DASOUCLGLBPXLC-HMYOJTDCSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h14,19-24,26,30H,8-13,15-18H2,1-7H3/t20-,21+,22-,23+,24+,26+,28-,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 414.39 15137988 BXGC0020992 allamandin C15H16O7 UEOKCUGZTJHPBW-AAKUPCIZSA-N COC(=O)[C@@H]1[C@@H](O)O[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/C)/[C@@H]1O2 InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m1/s1 308.09 5281540 BXGC0020993 Phlorigidoside C C17H24O11 VZRXACBYBGKGNQ-GNDDPXJISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@]2(C)O[C@H]2[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-17-8-7(10(20)13(17)28-17)5(14(23)24-2)4-25-15(8)27-16-12(22)11(21)9(19)6(3-18)26-16/h4,6-13,15-16,18-22H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13+,15+,16+,17-/m1/s1 methyl (1aR,1bS,2S,5aS,6S,6aS)-6-hydroxy-1a-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-d]pyran-5-carboxylate 404.13 70686276 CHEMBL2048531 BXGC0020994 lambertic acid C20H28O3 AYDJDNNMKHXZOQ-RLLQIKCJSA-N CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCC[C@]3(C)C(=O)O)C InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,19-,20+/m1/s1 (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 316.2 13370049 CHEMBL519807 BXGC0020995 6-[(3E,5E,7S)-5,7-Dimethyl-2-Oxonona-3,5-Dienyl]-2,4-Dihydroxy-3-Methylbenzaldehyde C19H24O4 SRUILBLGVMJFPG-YDROHTJRSA-N CC[C@@H](/C=C(/C=C/C(=O)Cc1cc(O)c(c(c1C=O)O)C)\C)C InChI=1S/C19H24O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,10-12,22-23H,5,9H2,1-4H3/b7-6+,13-8+/t12-/m0/s1 6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde 316.17 16745396 CHEMBL1456313 BXGC0020996 Chandalone C25H24O5 MSKODIWLGXEVTN-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)C InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-21-12-20-17(9-10-25(3,4)30-20)23(27)22(21)24(18)28/h5,7-13,26-27H,6H2,1-4H3 5-hydroxy-7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-one 404.16 12302850 BXGC0020997 (Rel 5S,6R,8R,9R,10S)-6-Acetoxy-9-Hydroxy-13(14)-Labden-16,15-Olide C22H34O5 FFOPQHZFBMZAKK-UJHQHGQKSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCC1=CCOC1=O InChI=1S/C22H34O5/c1-14-13-17(27-15(2)23)18-20(3,4)9-6-10-21(18,5)22(14,25)11-7-16-8-12-26-19(16)24/h8,14,17-18,25H,6-7,9-13H2,1-5H3/t14-,17-,18+,21+,22-/m1/s1 [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate 378.24 10022565 CHEMBL2436598 BXGC0020998 n.a C19H24O6 NMLGOWUQMSVVMQ-XFEABGAUSA-N OCC(=C)C(=O)OCC1=CCC/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/C InChI=1S/C19H24O6/c1-11-5-4-6-14(10-24-18(22)12(2)9-20)8-16-17(15(21)7-11)13(3)19(23)25-16/h6-7,15-17,20-21H,2-5,8-10H2,1H3/b11-7+,14-6?/t15-,16+,17+/m1/s1 348.16 BXGC0020999 n.a C21H24O7 TUMGOWVNVIUJQW-XBEUPRQZSA-N CC[C@H](C(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)/C=C/C(O)(C)C)C InChI=1S/C21H24O7/c1-5-11(2)20(26)28-16(8-9-21(3,4)27)12-10-15(24)17-13(22)6-7-14(23)18(17)19(12)25/h6-11,16,22-23,27H,5H2,1-4H3/b9-8+/t11-,16-/m1/s1 388.15 BXGC0021000 n.a C20H32Br2O2 PZQOXRKFZMYSOB-GDIXRRRYSA-N C/C(=C\C=C\[C@]1(C)CC[C@H](C(O1)(C)C)Br)/[C@@H]1CC[C@]([C@@H](C1)Br)(C)O InChI=1S/C20H32Br2O2/c1-14(15-8-12-20(5,23)17(22)13-15)7-6-10-19(4)11-9-16(21)18(2,3)24-19/h6-7,10,15-17,23H,8-9,11-13H2,1-5H3/b10-6+,14-7+/t15-,16-,17-,19-,20+/m1/s1 (1S,2R,4R)-2-bromo-4-[(2E,4E)-5-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]penta-2,4-dien-2-yl]-1-methylcyclohexan-1-ol 462.08 60199643 BXGC0021001 n.a C20H22O5 ARFBOYDNJXQGTO-MZERNFPUSA-N C=CCC1=C[C@@]2(OC)[C@@H]([C@@H](C1=O)[C@@H]([C@H]2C)c1ccc2c(c1)OCO2)O InChI=1S/C20H22O5/c1-4-5-13-9-20(23-3)11(2)16(17(18(13)21)19(20)22)12-6-7-14-15(8-12)25-10-24-14/h4,6-9,11,16-17,19,22H,1,5,10H2,2-3H3/t11-,16+,17-,19-,20+/m1/s1 342.15 BXGC0021002 phorbol C20H28O6 QGVLYPPODPLXMB-UBTYZVCOSA-N OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 364.19 442070 CHEMBL124518 BXGC0021003 n.a C87H58O56 FLWOSPALDYFRIT-HEZPVVCHSA-N Oc1c(O)c2c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@H](COC(=O)c2c(c1O)[C@H]1c2c(O)c(O)c(c4c2C(=O)O[C@H]1[C@H]1OC(=O)c2c4c(O)c(O)c(c2c2c(C(=O)O[C@@]4([C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC4)cc(c(c1O)O)O)O)O)O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@@H]3[C@H]3 InChI=1S/C87H58O56/c88-14-1-9-21(49(100)43(14)94)22-10(2-15(89)44(95)50(22)101)79(124)142-75-73-70-35(34-39(82(127)138-70)30(58(109)67(118)62(34)113)29-38(84(129)141-73)28(56(107)65(116)57(29)108)25-13(5-18(92)47(98)53(25)104)80(125)143-86(75,131)8-134-76 1998.17 BXGC0021004 n.a C20H30O2 YGBZFOQXPOGACY-VLSHKJCESA-N C=C/C(=C\C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O)/C InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8-/t16-,17+,19+,20+/m1/s1 302.22 BXGC0021005 n.a C19H30O3 FOISOSPAXRXEBA-XRBJUCBZSA-N O=C1C[C@H]2[C@H](O)CCC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)C InChI=1S/C19H30O3/c1-18-8-3-4-14(20)13(18)10-15(21)17-11-5-6-16(22)19(11,2)9-7-12(17)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12-,13-,14+,16-,17-,18+,19-/m0/s1 306.22 BXGC0021006 2-(4-Hydroxyphenyl)-5-(E)-Propenylbenzofuran C17H14O2 OAMUEWCGJSSPRS-NSCUHMNNSA-N C/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1)O InChI=1S/C17H14O2/c1-2-3-12-4-9-16-14(10-12)11-17(19-16)13-5-7-15(18)8-6-13/h2-11,18H,1H3/b3-2+ 4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol 250.1 53483951 50391887 CHEMBL2147422 BXGC0021007 1,8-DIMETHYLNAPHTHALENE C12H12 XAABPYINPXYOLM-UHFFFAOYSA-N Cc1cccc2c1c(C)ccc2 InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3 1,8-dimethylnaphthalene 156.09 11287 BXGC0021008 Muricellasteroid A C38H58O11 YBSOZBAOISFOEQ-SASLEBNYSA-N C[C@H](CO[C@@H]1OC[C@H]([C@H]([C@@H]1O)OC(=O)C)OC(=O)C)CC[C@H]([C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)(O)C)OC(=O)C InChI=1S/C38H58O11/c1-21(19-45-35-33(43)34(49-24(4)41)30(20-46-35)47-22(2)39)8-13-32(48-23(3)40)38(7,44)31-12-11-28-27-10-9-25-18-26(42)14-16-36(25,5)29(27)15-17-37(28,31)6/h18,21,27-35,43-44H,8-17,19-20H2,1-7H3/t21-,27-,28-,29-,30+,31-,32+,33-,34+,35+,36 [(3R,4S,5S,6R)-4-acetyloxy-6-[(2S,5R,6R)-5-acetyloxy-6-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methylheptoxy]-5-hydroxyoxan-3-yl] acetate 690.4 53483704 BXGC0021009 2-Hydroxy-5-[(2-O-D-apio-beta-D-furanosyl-beta-D-xylopyranosyl)oxy]benzoic acid C17H22O12 MPMGCDBPHYSKLY-UXJHBWSYSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)Oc1ccc(c(c1)C(=O)O)O InChI=1S/C17H22O12/c18-5-17(25)6-27-16(13(17)22)29-12-11(21)10(20)4-26-15(12)28-7-1-2-9(19)8(3-7)14(23)24/h1-3,10-13,15-16,18-22,25H,4-6H2,(H,23,24)/t10-,11+,12-,13+,15+,16+,17-/m1/s1 5-[(2S,3R,4S,5R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid 418.11 101405538 BXGC0021010 n.a C27H30O16 LKZDFKLGDGSGEO-BCTBWPRYSA-N OC[C@@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15+,17-,18-,20-,21-,22-,25-,26-,27+/m1/s1 610.15 BXGC0021011 n.a C31H36O8 PGZSQQPPVDUMHW-VCBFDHLISA-N OC[C@@H]1CC[C@@H]([C@@]2([C@]31OC([C@@H]([C@H]3OC(=O)c1ccccc1)C[C@@H]2OC(=O)c1ccccc1)(C)C)C)OC(=O)C InChI=1S/C31H36O8/c1-19(33)36-24-16-15-22(18-32)31-26(38-28(35)21-13-9-6-10-14-21)23(29(2,3)39-31)17-25(30(24,31)4)37-27(34)20-11-7-5-8-12-20/h5-14,22-26,32H,15-18H2,1-4H3/t22-,23+,24-,25-,26+,30-,31+/m0/s1 536.24 24898242 CHEMBL454600 BXGC0021012 Neryl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside C21H36O10 AWDKYYYAAQQLEF-YPVNAXJNSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](OC/C=C(\CCC=C(C)C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7-/t13-,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol 448.23 15624182 BXGC0021013 n.a C56H42O12 VOANMQWFRWOKSM-VCSWCQBYSA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2c3[C@@H]1[C@H](c1ccc(cc1)O)c1c(O)cc(cc1[C@@H]1c3c(cc2O)O[C@@H]1c1ccc(cc1)O)O InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-2 906.27 BXGC0021014 calamistrin A C37H68O6 ADPAPZVYVYEBGS-WJTSKZNASA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](C[C@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H68O6/c1-3-4-5-6-7-8-13-16-19-22-25-33(39)35-26-27-36(43-35)34(40)29-32(38)24-21-18-15-12-10-9-11-14-17-20-23-31-28-30(2)42-37(31)41/h28,30,32-36,38-40H,3-27,29H2,1-2H3/t30-,32-,33-,34+,35+,36+/m0/s1 (2S)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one 608.5 9986162 CHEMBL506094 BXGC0021015 n.a C20H30O4 DOQXTCHBKSIARN-HAZXEVORSA-N C=C/C(=C/1\O[C@]2([C@H]([C@@H]1O)[C@@]1(C)C(=O)CCC([C@@]1(CC2)O)(C)C)C)/C InChI=1S/C20H30O4/c1-7-12(2)15-14(22)16-18(5,24-15)10-11-20(23)17(3,4)9-8-13(21)19(16,20)6/h7,14,16,22-23H,1,8-11H2,2-6H3/b15-12-/t14-,16+,18-,19-,20-/m1/s1 334.21 BXGC0021016 Thymine C5H6N2O2 RWQNBRDOKXIBIV-UHFFFAOYSA-N Oc1ncc(c(n1)O)C InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) 5-methyl-1H-pyrimidine-2,4-dione 126.04 1135 DB03462 TDR 50134397 CHEMBL993 BXGC0021017 n.a C29H50O KZJWDPNRJALLNS-ACOXGQJNSA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26-,27+,28+,29-/m1/s1 414.39 BXGC0021018 n.a C43H60O22 QEHQBLYCUVJSGZ-QRCWDEGMSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H](/C/2=C\C)CC(=O)O[C@H]2C[C@@H]([C@@H](COC3=O)C)[C@@H]([C@H]2C)COC(=O)C[C@@H]2C(=CO[C@H](/C/2=C/C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-14-24-18(4)27-8-21(24)17(3)13-58-39(55)26-16-60-41(20(7-2)23(26)10-31(47)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40 928.36 BXGC0021019 cycloartenol C30H50O ONQRKEUAIJMULO-UIJAFBIVSA-N CC(=CCCC(C1CCC2(C1(C)CCC13C2CCC2C3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22?,23?,24?,25-,27?,28?,29?,30?/m0/s1 426.39 91746587 BXGC0021020 n.a C36H57BrN4O8 UQYHDSHIIDYSSP-OWCZDTJQSA-N BrC#CCCC[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]1C)O)C(C)C)C)C(C)C)C(C)C InChI=1S/C36H57BrN4O8/c1-20(2)27-33(44)40(11)29(22(5)6)36(47)49-30(23(7)8)34(45)41-19-15-16-25(41)32(43)39(10)28(21(3)4)35(46)48-26(17-13-12-14-18-37)24(9)31(42)38-27/h20-30H,12-13,15-17,19H2,1-11H3,(H,38,42)/t24-,25+,26-,27-,28+,29-,30-/m0/s1 752.34 BXGC0021021 n.a C33H40O20 HKNBJSRIYRDSLB-HTMUFORZSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-, 756.21 BXGC0021022 O-D-Xylosylvitexin C26H28O14 MPUWFKYDUGBWJT-HFSMFUKASA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C26H28O14/c27-7-16-20(34)21(35)25(40-26-22(36)19(33)14(32)8-37-26)24(39-16)18-12(30)5-11(29)17-13(31)6-15(38-23(17)18)9-1-3-10(28)4-2-9/h1-6,14,16,19-22,24-30,32-36H,7-8H2/t14-,16-,19+,20-,21+,22-,24+,25-,26+/m1/s1 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 564.15 11972300 BXGC0021023 n.a C47H59N7O10 DVUWQGYGLZYWGL-HBWMQSGFSA-N OCC[C@H]1N=C(O)[C@@H](Cc2ccc(cc2)O)N=C(O)[C@@H](N=C[C@@H](Cc2ccc(cc2)O)N=C([C@H]2N(C(=O)[C@@H](N=C([C@H]3N(C1=O)CCC3)O)C(C)C)C[C@H](C2)C)O)Cc1ccc(cc1)O InChI=1S/C47H59N7O10/c1-27(2)41-47(64)54-26-28(3)21-40(54)45(62)49-32(22-29-6-12-33(56)13-7-29)25-48-37(23-30-8-14-34(57)15-9-30)42(59)51-38(24-31-10-16-35(58)17-11-31)43(60)50-36(18-20-55)46(63)53-19-4-5-39(53)44(61)52-41/h6-17,25,27-28,32,36-41,55-58H,4 881.43 BXGC0021024 13-Tetradecenyl acetate C16H30O2 DZXBZPMJYIXTTI-UHFFFAOYSA-N C=CCCCCCCCCCCCCOC(=O)C InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3 tetradec-13-enyl acetate 254.22 521718 BXGC0021025 n.a C30H40O8 QCZGDAMTCLKWFO-BWDAQTEZSA-N C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2[C@H](CC2=C(CC1)O[C@@]1(CC2)C[C@H](O)[C@@H]2[C@@H](/C=C(/CCC1=O)\C)OC(=O)[C@H]2C)O)C InChI=1S/C30H40O8/c1-15-5-7-22-19(13-20(31)26-17(3)28(34)36-23(26)11-15)9-10-30(38-22)14-21(32)27-18(4)29(35)37-24(27)12-16(2)6-8-25(30)33/h11-12,17-18,20-21,23-24,26-27,31-32H,5-10,13-14H2,1-4H3/b15-11+,16-12+/t17-,18-,20-,21-,23+,24+,26+,27+,30-/m0/s1 528.27 BXGC0021026 Taxifolin 7-glucoside C21H22O12 BJAHHJOBSKZTFE-JUIPTLLLSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@H](c4ccc(c(c4)O)O)[C@H](C(=O)c3c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 466.11 14282775 BXGC0021027 (1S)-1alpha-(beta-D-Glucopyranosyloxy)-7-methylene-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic acid C16H22O9 PQLXZSZTCRYPHH-OGJQONSISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5,7,9-13,15-20H,1-4H2,(H,21,22)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 (1S,4aS,7aS)-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 358.13 102508537 BXGC0021028 n.a C52H88O23 DNTMNGQLERXHNH-FTFGAQLDSA-N OC[C@@H]1O[C@H](O[C@H]2C[C@H]3CC[C@H]4[C@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(OC)CC[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O[C@H]1O[C@@H](C)[C@ InChI=1S/C52H88O23/c1-20(19-67-46-40(62)39(61)36(58)31(17-53)71-46)10-13-52(66-7)21(2)33-30(75-52)15-27-25-9-8-24-14-29(28(55)16-51(24,6)26(25)11-12-50(27,33)5)70-49-45(74-48-42(64)38(60)35(57)23(4)69-48)43(65)44(32(18-54)72-49)73-47-41(63)37(59)34(56)22( 1080.57 BXGC0021029 quadrangularic acid F C31H48O8 MDZACYBINFCJBT-OZURKETISA-N COC(=O)[C@]1(C)[C@@H](O)C[C@@H]([C@]23[C@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@H](C(=O)O)C/C=C/C(OO)(C)C)C)O InChI=1S/C31H48O8/c1-26(2,39-37)12-7-8-18(24(34)35)19-11-13-28(4)20-9-10-21-29(5,25(36)38-6)22(32)16-23(33)31(21)17-30(20,31)15-14-27(19,28)3/h7,12,18-23,32-33,37H,8-11,13-17H2,1-6H3,(H,34,35)/b12-7+/t18-,19-,20+,21+,22+,23+,27-,28+,29+,30+,31-/m1/s1 548.33 21635800 CHEMBL462353 BXGC0021030 Isogermacrone C15H22O NOWZBRLFRHWZOY-KDVDBFTISA-N C/C/1=C/CC(=C(C)C)C(=O)/C=C(\CCC1)/C InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h8,10H,5-7,9H2,1-4H3/b12-8-,13-10- (2Z,7Z)-3,7-dimethyl-10-propan-2-ylidenecyclodeca-2,7-dien-1-one 218.17 6453848 BXGC0021031 laxifolone A C31H50O2 SKDYQHGGKFXAGK-GSNHWIIESA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C InChI=1S/C31H50O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(32)25-29(6)12-11-24(33-9)27(3,4)23(29)10-13-31(25,30)8/h19-20,23-25H,10-18H2,1-9H3/t20-,23+,24+,25-,28-,29+,30-,31-/m1/s1 (4aR,6aR,6aR,6bR,8aR,10S,12aS,14aS)-10-methoxy-2,2,4a,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,14,14a-dodecahydro-3H-picen-13-one 454.38 21629610 CHEMBL467199 BXGC0021032 kaempferol 3-neohesperidoside C27H30O15 OHOBPOYHROOXEI-JWEWDLEYSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,25-,26-,27+/m1/s1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 44575467 CHEMBL507493 BXGC0021033 ponfolin C24H28O4 JUUQZEDESBYHJJ-UHFFFAOYSA-N C=CC(Oc1c2C=CC(Oc2c(c2c1ccc(=O)o2)C(C=C)(C)C)(C)C)(C)C InChI=1S/C24H28O4/c1-9-22(3,4)18-20-15(11-12-17(25)26-20)19(27-23(5,6)10-2)16-13-14-24(7,8)28-21(16)18/h9-14H,1-2H2,3-8H3 2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-5-(2-methylbut-3-en-2-yloxy)pyrano[3,2-g]chromen-8-one 380.2 174673 CHEMBL154850 BXGC0021034 Maoecrystal P C20H22O5 PTXBJCCXMBZGPW-ZUIFNPILSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)C(=C1[C@@]23CO[C@@H](C1(C)C)CC2=O)O InChI=1S/C20H22O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13,22H,1,4-8H2,2-3H3/t10-,11-,13-,19+,20-/m1/s1 342.15 20056132 CHEMBL465683 BXGC0021035 aconine C25H41NO9 SQMGCPHFHQGPIF-UHFFFAOYSA-N COCC12CN(CC)C3C4(C2C(OC)C3C2(C3C4CC(C3O)(C(C2O)OC)O)O)C(CC1O)OC InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3 499.28 417761 BXGC0021036 7-Hydroxyaloin A C21H22O10 HKKOALUTOMGGMT-DZJZYXOHSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@H]1c2cc(CO)cc(c2C(=O)c2c1ccc(c2O)O)O InChI=1S/C21H22O10/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2/t12-,13+,17-,19+,20-,21+/m1/s1 (10S)-1,2,8-trihydroxy-6-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 434.12 102052685 BXGC0021037 methyl protogracillin C52H86O23 LOSNTJHBTWBJCC-OOVOOHTRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)C([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-5 1078.56 171348 BXGC0021038 Saponin F C64H104O30 PLQZZVHULIUSEV-GSNZMOTRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CCC([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-d 1352.66 101604146 BXGC0021039 cyclo(prolylprolyl) C10H14N2O2 BKASXWPLSXFART-UHFFFAOYSA-N O=C1C2CCCN2C(=O)C2N1CCC2 InChI=1S/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2 1,2,3,5a,6,7,8,10a-octahydrodipyrrolo[1,2-c:1',2'-f]pyrazine-5,10-dione 194.11 529063 BXGC0021040 n.a C15H20O4 ZMFCIMWRPFSUCY-RQEYMAQWSA-N C/C/1=C\CC[C@]2(C)O[C@@H]2[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O InChI=1S/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12(16)11-9(2)14(17)18-10(11)7-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11+,12-,13+,15-/m0/s1 264.14 BXGC0021041 Oxyphyllanene D C15H22O3 DBHHTOBDSZOWSJ-KBXIAJHMSA-N CC(=C)[C@]1(O)CC[C@@]2([C@]3(C1)O[C@]3(C)C(=O)CC2)C InChI=1S/C15H22O3/c1-10(2)14(17)8-7-12(3)6-5-11(16)13(4)15(12,9-14)18-13/h17H,1,5-9H2,2-4H3/t12-,13-,14+,15+/m1/s1 (1aS,4aS,7S,8aS)-7-hydroxy-1a,4a-dimethyl-7-prop-1-en-2-yl-4,5,6,8-tetrahydro-3H-naphtho[1,8a-b]oxiren-2-one 250.16 57396910 CHEMBL1949797 BXGC0021042 Methyl petroselinate C19H36O2 QRTVDKVXAFJVRU-YPKPFQOOSA-N CCCCCCCCCCC/C=C\CCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-14H,3-12,15-18H2,1-2H3/b14-13- methyl (Z)-octadec-6-enoate 296.27 5362717 BXGC0021043 herbertenolide C15H18O2 AJPFVAMFLSGCAO-HUUCEWRRSA-N Cc1ccc2c(c1)[C@@]1(C)CCC[C@@]1(C(=O)O2)C InChI=1S/C15H18O2/c1-10-5-6-12-11(9-10)14(2)7-4-8-15(14,3)13(16)17-12/h5-6,9H,4,7-8H2,1-3H3/t14-,15-/m1/s1 (3aS,9bR)-3a,8,9b-trimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one 230.13 15276377 BXGC0021044 n.a C38H50O5 BRKJGVUPNGKMRP-RHOXKHGNSA-N CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(CC=C(C)C)C[C@@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)O)C(=O)c1cccc(c1)O)C InChI=1S/C38H50O5/c1-24(2)12-11-19-36(9)29(16-15-25(3)4)23-37(20-17-26(5)6)33(41)31(32(40)28-13-10-14-30(39)22-28)34(42)38(36,35(37)43)21-18-27(7)8/h10,12-15,17-18,22,29,39,41H,11,16,19-21,23H2,1-9H3/t29-,36-,37-,38+/m0/s1 586.37 BXGC0021045 Muzanzagenin C27H38O5 QRAOBCVRMVGMTN-QWNORFRRSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)C1=CCC3=CC(=O)[C@H](C[C@@]3([C@H]1C[C@@H]2O)C)O)C InChI=1S/C27H38O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h6,9,14-15,18-19,21-24,29-30H,5,7-8,10-13H2,1-4H3/t14-,15+,18+,19+,21+,22+,23+,24+,25+,26-,27-/m1/s1 442.27 10836928 CHEMBL455616 BXGC0021046 n.a C20H30O4 QYCOHMYDSOZCQD-RKHRAIECSA-N OC(=O)/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)\C InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20+/m0/s1 334.21 BXGC0021047 n.a C31H52O2 ZCJRGONXXDDVLB-OECBBDNHSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h8,20-21,24-29H,9-19H2,1-7H3/b23-8-/t21-,24+,25+,26+,27-,28+,29-,30+,31-/m1/s1 456.4 BXGC0021048 5-Bromo-alpha-(chloromethyl)-7-ethylbenzofuran-2-methanol C19H24O7 KMYQEVOSRSCASE-RTBURBONSA-N OCCCc1ccc(c(c1)O)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C19H24O7/c1-25-17-10-13(5-6-14(17)22)19(24)18(11-21)26-16-7-4-12(3-2-8-20)9-15(16)23/h4-7,9-10,18-24H,2-3,8,11H2,1H3/t18-,19-/m1/s1 (1R,2R)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol 364.15 11793120 CHEMBL2442724 BXGC0021049 n.a C48H78O19 LGOPJRNHNGETGG-NXXWCDNWSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@@]34CC[C@]5(C(=CC[C@@H]6[C@@]5(C)CC[C@H]5[C@]6(C)C[C@H]([C@H]([C@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H, 958.51 BXGC0021050 Betanidin 6-O-beta-sophoroside C30H36N2O18 VGEGGEZJERYWIN-CYXIWGFUSA-N OC[C@H]1O[C@@H](Oc2cc3c(cc2[O-])C[C@H]([N+]3=CC=C2C[C@@H](NC(=C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-7-14-11(6-16(17)35)5-15(28(45)46)32(14)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/t (2S)-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,3-dihydroindol-1-ium-2-carboxy 712.2 11968640 BXGC0021051 [(2S,3S,4R,5R,6S)-4,5-Diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-Tetraenoxy]Oxan-3-Yl]Oxy-2-Methyloxan-3-Yl] Acetate C38H60O13 PGXNHZIZPQGRHQ-QPBQINIHSA-N OC[C@H]1O[C@@H](OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+/t26-, [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate 724.4 52951500 CHEMBL1775013 BXGC0021052 Uscharin C31H41NO8S DONIPVCAKBPJLH-IGACXKNBSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC=N1)C InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30 587.26 11261800 CHEMBL500585 BXGC0021053 6-Hydroxycoumarin C9H6O3 CJIJXIFQYOPWTF-UHFFFAOYSA-N Oc1ccc2c(c1)ccc(=O)o2 InChI=1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H 6-hydroxychromen-2-one 162.03 99477 50327651 CHEMBL243263 BXGC0021054 n.a C15H28O3 HZQODNRPUJAVLV-QRTUWBSPSA-N CC([C@]1(O)CC[C@@]2([C@H](C1)[C@@](C)(O)CC[C@H]2O)C)C InChI=1S/C15H28O3/c1-10(2)15(18)8-7-13(3)11(9-15)14(4,17)6-5-12(13)16/h10-12,16-18H,5-9H2,1-4H3/t11-,12+,13+,14-,15-/m0/s1 256.2 BXGC0021055 n.a C22H22O8 GRWHNBXHXKFRHQ-QAYXMUEYSA-N COc1cc(/C=C/C(=O)OC[C@@H](COC(=O)/C=C/c2ccc(cc2)O)O)ccc1O InChI=1S/C22H22O8/c1-28-20-12-16(4-9-19(20)25)6-11-22(27)30-14-18(24)13-29-21(26)10-5-15-2-7-17(23)8-3-15/h2-12,18,23-25H,13-14H2,1H3/b10-5+,11-6+/t18-/m1/s1 [(2R)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 414.13 BXGC0021056 6alpha-[4-O-[(Z)-3-(4-Hydroxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-4,4a,5,6-tetrahydro-4aalpha-hydroxy-5beta-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one C25H28O12 HDCDXJNXZKWABL-QLOMAPNISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C\c1ccc(cc1)O)O)O InChI=1S/C25H28O12/c1-2-15-23(34-12-16-22(31)33-10-9-25(15,16)32)37-24-20(30)19(29)21(17(11-26)35-24)36-18(28)8-5-13-3-6-14(27)7-4-13/h2-8,12,15,17,19-21,23-24,26-27,29-30,32H,1,9-11H2/b8-5-/t15-,17+,19+,20+,21+,23-,24-,25+/m0/s1 [(2R,3S,4R,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 520.16 101394763 BXGC0021057 13-Vinyl-16,17-dinor-14-oxaabietane C19H32O JOTSQVNPXHLILH-HRAJDOBDSA-N C=C[C@]1(C)CC[C@H]2[C@H](O1)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C19H32O/c1-6-18(4)13-10-14-15(20-18)8-9-16-17(2,3)11-7-12-19(14,16)5/h6,14-16H,1,7-13H2,2-5H3/t14-,15+,16-,18+,19+/m0/s1 (3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,7,7,10a-tetramethyl-1,2,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene 276.25 102594798 BXGC0021058 alisol B C30H48O4 GBJKHDVRXAVITG-UHFFFAOYSA-N OC1CC2=C(CCC2(C2(C1C1(C)CCC(=O)C(C1CC2)(C)C)C)C)C(CC(C1OC1(C)C)O)C InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3 17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one 472.36 15558617 BXGC0021059 Corybulbine C21H25NO4 OBVLTWCOTSTMNM-FKIZINRSSA-N COc1c(OC)ccc2c1CN1CCc3c([C@H]1[C@H]2C)cc(c(c3)O)OC InChI=1S/C21H25NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1 (13S,13aR)-2,9,10-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol 355.18 10316181 BXGC0021060 Leopersin L C20H30O5 FCPONUSIIXWZOQ-PIKOESSRSA-N O=C1OC[C@@](C1)(O)CCC1=C(C)C(=O)[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)O InChI=1S/C20H30O5/c1-12-13(6-9-20(24)10-14(21)25-11-20)19(4)8-5-7-18(2,3)17(19)16(23)15(12)22/h16-17,23-24H,5-11H2,1-4H3/t16-,17+,19-,20-/m1/s1 (4R)-4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one 350.21 102427310 BXGC0021061 azadirachtin I C32H42O12 DTVGLMFEPSBEIA-GSWRAVRCSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@@H]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)O)C)\C InChI=1S/C32H42O12/c1-7-14(2)24(35)42-18-11-17(41-15(3)33)27(4)12-39-20-21(27)30(18)13-40-25(36)22(30)28(5,23(20)34)32-19-10-16(29(32,6)44-32)31(37)8-9-38-26(31)43-19/h7-9,16-23,25-26,34,36-37H,10-13H2,1-6H3/b14-7+/t16-,17-,18+,19+,20-,21+,22+,23-,25+,26+ 618.27 16722130 BXGC0021062 15,16-Dihydrotanshindiol B C18H18O5 HSWJBFKCVPRBJO-AJJMNOOBSA-N CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CC[C@@H]([C@]2(C)O)O InChI=1S/C18H18O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,8,12,19,22H,4,6-7H2,1-2H3/t8?,12-,18+/m0/s1 (6R,7S)-6,7-dihydroxy-1,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 314.12 102004773 BXGC0021063 n.a C20H30O2 ZDYQJRZAQZKQKM-OJAHFUOMSA-N O=CC1=CCC[C@@]2([C@@]1(C=O)[C@H](CC2)[C@H](CCC=C(C)C)C)C InChI=1S/C20H30O2/c1-15(2)7-5-8-16(3)18-10-12-19(4)11-6-9-17(13-21)20(18,19)14-22/h7,9,13-14,16,18H,5-6,8,10-12H2,1-4H3/t16-,18+,19-,20+/m0/s1 302.22 BXGC0021064 Methyltartronic acid C4H6O5 LNRVTEQEGXVMEF-UHFFFAOYSA-N OC(=O)C(C(=O)O)(O)C InChI=1S/C4H6O5/c1-4(9,2(5)6)3(7)8/h9H,1H3,(H,5,6)(H,7,8) 2-hydroxy-2-methylpropanedioic acid 134.02 136386 BXGC0021065 Scirpusin A C28H22O7 VJVQHVVOEFJLIO-BQYFGGCBSA-N Oc1cc(/C=C/c2ccc(cc2)O)c2c(c1)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+/t27-,28+/m0/s1 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol 470.14 21633203 CHEMBL594088 BXGC0021066 Quinatic acid C29H44O4 FKUBIEWSGBVADJ-HAFRZABSSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(=C)CC1)C(=O)O)C)C InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.32 14191225 BXGC0021067 alpha-peltatin C21H20O8 JGGWNGRBXJWAOC-HKJPBSJPSA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1 (5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 400.12 92129 CHEMBL95972 BXGC0021068 Macrostemonoside I C45H72O20 BJQIUNYJNFYSNA-XUNUXSPPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CCC(=C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H72O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h19-28,30-42,46-48,50-58H 932.46 101923513 BXGC0021069 MYRICANANIN D C21H22O6 AGEZNBLESOIPIM-FPLPWBNLSA-N COc1c2cc(c(c1OC)O)CCCCC(=O)/C=C\c1cc2c(O)c(c1)O InChI=1S/C21H22O6/c1-26-20-16-11-13(18(24)21(20)27-2)5-3-4-6-14(22)8-7-12-9-15(16)19(25)17(23)10-12/h7-11,23-25H,3-6H2,1-2H3/b8-7- 370.14 44579885 CHEMBL490838 BXGC0021070 falcarindiol C17H24O2 QWCNQXNAFCBLLV-KPJVXMDVSA-N CCCCCCC/C=C/[C@@H](C#CC#C[C@@H](C=C)O)O InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+/t16-,17+/m1/s1 (3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol 260.18 56935895 BXGC0021071 Hyacinthacine C5 C9H17NO5 TXKSAMJHOAHOGY-FDQLZJOISA-N OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1[C@@H](C)[C@@H]([C@H]2O)O)O InChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9+/m0/s1 (1R,2R,3R,5S,6S,7S,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol 219.11 16737239 50214377 CHEMBL227057 BXGC0021072 n.a C14H12O4 ZKVAWHGWTAJAEK-NSHDSACASA-N CC(=C)[C@@H]1Cc2c(O1)cc(c1c2oc(=O)cc1)O InChI=1S/C14H12O4/c1-7(2)11-5-9-12(17-11)6-10(15)8-3-4-13(16)18-14(8)9/h3-4,6,11,15H,1,5H2,2H3/t11-/m0/s1 (8S)-5-hydroxy-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one 244.07 44310181 50404364 CHEMBL305510 BXGC0021073 Nerol oxide C10H18O2 RZRBXGPSHVAUQO-UHFFFAOYSA-N OCC1OC1(C)CCC=C(C)C InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3)9(7-11)12-10/h5,9,11H,4,6-7H2,1-3H3 [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol 170.13 530403 BXGC0021074 n.a C15H24 ZCJQJJWNFDNQGZ-YUELXQCFSA-N CC1=CCC[C@]2([C@@]31CC[C@@H]2C(C3)(C)C)C InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14-,15+/m1/s1 204.19 BXGC0021075 1beta-Hydroxy-beta-eudesmol C15H26O2 MQOLOUZWNJHZLN-QVHKTLOISA-N C=C1CC[C@H]([C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)O InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,15-/m1/s1 (1R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol 238.19 13969455 BXGC0021076 Funiferine C38H42N2O6 ODCYIKWOTVSPKB-IHLOFXLRSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c4cc(C3)ccc4OC)c2)O)C)cc(c1OC)OC)C InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-23-8-10-32(42-3)28(16-23)27-15-22(7-9-31(27)41)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1 622.3 70692876 CHEMBL2063764 BXGC0021077 Aconitine C34H47NO11 XFSBVAOIAHNAPC-FKHWODAVSA-N COC[C@@]12CN(CC)[C@@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23+,24+,25-,26+,27+,28-,29+,3 645.31 70697623 CHEMBL2103747 BXGC0021078 (+)-codeine C18H21NO3 OROGSEYTTFOCAN-QDQNSEEQSA-N COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@H]1O)C InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13+,17+,18-/m0/s1 (4R,4aR,7R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 299.15 5417143 BXGC0021079 (+)-Miliusate C20H26O5 PXCPYWFVMWHLIE-KXVBPSPBSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/CCC=C(C)C InChI=1S/C20H26O5/c1-13(2)6-5-7-14(3)10-18-20(12-19(23)25-18)11-16(24-15(4)21)8-9-17(20)22/h6,8-10,16,18H,5,7,11-12H2,1-4H3/b14-10+/t16-,18-,20+/m1/s1 [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate 346.18 44406792 CHEMBL440759 BXGC0021080 bruceine D C20H26O9 JBDMZGKDLMGOFR-CXKYBQEYSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41C2[C@@H](O)[C@@H]([C@]3(OC4)C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12?,13+,14-,15-,17-,18+,19+,20+/m0/s1 410.16 71463728 BXGC0021081 n.a C14H20O3 WUMCGSKGGVLZRU-KBPBESRZSA-N OC[C@@](C1=CC2=CC(=O)CC[C@@]2(CC1)C)(O)C InChI=1S/C14H20O3/c1-13-5-3-10(14(2,17)9-15)7-11(13)8-12(16)4-6-13/h7-8,15,17H,3-6,9H2,1-2H3/t13-,14-/m0/s1 236.14 BXGC0021082 n.a C15H20Br4O3 VKCGWMHGGUSMKL-DPFSWFAKSA-N C#C[C@H]([C@H]1C[C@H]([C@H](O1)[C@H]([C@@H]1O[C@H](CC)[C@H](C[C@H]1Br)Br)Br)O)Br InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10-,11-,12-,13+,14-,15+/m1/s1 (2S,3R,5R)-2-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol 563.81 14777631 BXGC0021083 Nortracheloside C26H32O12 VXYKGOAXVHSLDD-PTHUBMCESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1 (3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 536.19 45482323 CHEMBL574493 BXGC0021084 n.a C21H22O9 XQWFHGOIUZFQPJ-JDXDZIROSA-N OC[C@H]1O[C@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21+/m1/s1 418.13 BXGC0021085 Cryptotanshinone C19H22O3 IJSBKZLSTIFYIE-FPKDZHNTSA-N C[C@H]1COC2C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C InChI=1S/C19H22O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10,14,18H,4-5,8-9H2,1-3H3/t10-,14?,18?/m0/s1 (1R)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 298.16 25181389 BXGC0021086 (5aR,6R,9R)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one C15H22O4 LVABKRFKENTQBT-VWNUJFTMSA-N C=C1C(=O)OC2C1CC[C@@]1(C2[C@](C)(O)CC[C@H]1O)C InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9?,10-,11?,12?,14+,15-/m1/s1 (5aR,6R,9R)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 266.15 5318148 BXGC0021087 Soyasapogenol D C31H52O3 JAQZKPHHLRTVCY-ZHRKTGFNSA-N CO[C@@H]1CC(C)(C)CC2=C3[C@](CC[C@@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CC[C@@H]([C@]2(C)CO)O InChI=1S/C31H52O3/c1-26(2)17-21-20-9-10-23-28(4)13-12-24(33)29(5,19-32)22(28)11-14-31(23,7)30(20,6)16-15-27(21,3)25(18-26)34-8/h22-25,32-33H,9-19H2,1-8H3/t22-,23-,24+,25-,27-,28+,29-,30-,31-/m1/s1 (3S,4S,4aR,6aR,6bS,8aR,9R,14aR,14bR)-4-(hydroxymethyl)-9-methoxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol 472.39 46173903 BXGC0021088 n.a C51H84O23 BHXVNJJNKMZPQB-WFEMKCKUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5C[C@H]5[C@@H]4[C@H](C)[C@](O5)(O)CC[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)C)C)C3)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)6 1064.54 BXGC0021089 thymohydroquinone C10H14O2 OQIOHYHRGZNZCW-UHFFFAOYSA-N CC(c1cc(O)c(cc1O)C)C InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3 2-methyl-5-propan-2-ylbenzene-1,4-diol 166.1 95779 CHEMBL4204349 BXGC0021090 Cynarascoloside C C21H30O9 HGFWSEPBYRBDOL-JVEAFJHYSA-N OC[C@H]1O[C@@H](O[C@H]2CC(=C)[C@H]3[C@@H]([C@@H]4[C@@H]2[C@H](C)C(=O)O4)[C@@H](C(=O)C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h8-10,12-19,21-22,24-26H,1,4-6H2,2-3H3/t8-,9+,10+,12+,13-,14+,15-,16-,17+,18-,19-,21-/m1/s1 (3S,3aR,4S,6aR,9S,9aR,9bR)-3,9-dimethyl-6-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione 426.19 101156886 BXGC0021091 n.a C17H20O7 GWCCKOPANXZXHK-GWMRQPHLSA-N CC(=O)O[C@]1(C)[C@H](O)C[C@@H]2[C@@H]([C@@H]3[C@@]41OO[C@@]3(C=C4)C)OC(=O)C2=C InChI=1S/C17H20O7/c1-8-10-7-11(19)16(4,22-9(2)18)17-6-5-15(3,23-24-17)13(17)12(10)21-14(8)20/h5-6,10-13,19H,1,7H2,2-4H3/t10-,11+,12-,13-,15+,16+,17-/m0/s1 336.12 BXGC0021092 n.a C30H44O5 BJHPXVYFOSPVSF-PQYJJHRASA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)[C@@H]1O[C@@H]1[C@]13[C@@]2(C)CC[C@@]2([C@H]3CC(CC2)(C)C)C(=O)O1 InChI=1S/C30H44O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-17,19-22,31H,8-15H2,1-7H3/t16-,17-,19+,20+,21-,22+,26+,27-,28+,29+,30-/m1/s1 484.32 11591179 CHEMBL501175 BXGC0021093 5,7-dihydroxy-8,2'-dimethoxyflavone C17H14O6 YHZJRFKTTMDPDF-UHFFFAOYSA-N COc1ccccc1c1cc(=O)c2c(o1)c(OC)c(cc2O)O InChI=1S/C17H14O6/c1-21-13-6-4-3-5-9(13)14-8-11(19)15-10(18)7-12(20)16(22-2)17(15)23-14/h3-8,18,20H,1-2H3 5,7-dihydroxy-8-methoxy-2-(2-methoxyphenyl)chromen-4-one 314.08 13889021 CHEMBL549356 BXGC0021094 SAGITTINE F C29H44O7 FSWRRPDHNDWYDW-VIABFYSESA-N C=C[C@@]1(C)CC[C@]2([C@H](C1)CC=C1[C@@H]2CCC[C@]1(C)CO[C@@H]1O[C@H]([C@@H]([C@H]1O)OC(=O)C)COC(=O)C)C InChI=1S/C29H44O7/c1-7-27(4)13-14-29(6)20(15-27)10-11-21-22(29)9-8-12-28(21,5)17-34-26-24(32)25(35-19(3)31)23(36-26)16-33-18(2)30/h7,11,20,22-26,32H,1,8-10,12-17H2,2-6H3/t20-,22-,23-,24+,25-,26+,27-,28+,29-/m0/s1 [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-3-acetyloxy-4-hydroxyoxolan-2-yl]methyl acetate 504.31 11497064 CHEMBL482229 BXGC0021095 rubriflorin C C31H36O10 NGRMPILGZOCJFL-KWPZRPCSSA-N CCOC(=O)C[C@H]1OC(C2=C1C[C@]13CC[C@]4([C@H]5[C@](O1)(C(=O)C3=CC2=O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]5[C@@H](C4=O)C)C)(C)C InChI=1S/C31H36O10/c1-7-37-19(33)11-18-15-12-30-9-8-29(6)24-20(13(2)25(29)34)23-22(14(3)27(36)38-23)40-31(24,41-30)26(35)16(30)10-17(32)21(15)28(4,5)39-18/h10,13-14,18,20,22-24H,7-9,11-12H2,1-6H3/t13-,14-,18+,20+,22+,23+,24-,29-,30-,31-/m0/s1 568.23 16736658 CHEMBL387967 BXGC0021096 (13R)-1alpha-(Benzoyloxy)-2alpha-acetoxy-3alpha,7alpha,8-trihydroxypimara-15-ene-11,14-dione C29H36O9 JUOHHHMQFLSSHX-SKLQCFIISA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O InChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(32)29(21,36)25(27)35)26(3,4)22(33)20(37-15(2)30)23(28)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3/t18-,19+,20-,21+,22+,23-,27-,28-,29-/m0/s1 [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3-acetyloxy-7-ethenyl-2,8a,9-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate 528.24 101228589 BXGC0021097 3-O-(4-Hydroxy-3-methoxycinnamoyl)-beta-D-fructofuranosyl 4-O-beta-D-glucopyranosyl-alpha-D-glucopyranoside C28H40O19 FYOKMCCRNALUHS-YAPHLQNESA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H40O19/c1-41-13-6-11(2-4-12(13)33)3-5-17(34)44-25-19(36)15(8-30)46-28(25,10-32)47-27-23(40)21(38)24(16(9-31)43-27)45-26-22(39)20(37)18(35)14(7-29)42-26/h2-6,14-16,18-27,29-33,35-40H,7-10H2,1H3/b5-3+/t14-,15-,16-,18-,19-,20+,21-,22-,23-,24-,25+ [(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 680.22 10770830 BXGC0021098 Rhodiooctanoside C19H36O10 IBSNNVHJJNLMJW-UUOPEYFDSA-N CCCCCCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H36O10/c1-2-3-4-5-6-7-8-26-19-17(25)15(23)14(22)12(29-19)10-28-18-16(24)13(21)11(20)9-27-18/h11-25H,2-10H2,1H3/t11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1 (2R,3R,4S,5S,6R)-2-octoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 424.23 10251759 BXGC0021099 (Diacetoxy-benzoyloxy-hydroxy-tetramethyl-[?]yl) benzoate C33H38O10 SHBOGBUJSDTFTG-CPJNMNHVSA-N CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C InChI=1S/C33H38O10/c1-19(34)39-23-17-18-31(5,38)33-26(41-28(36)21-13-9-7-10-14-21)24(30(3,4)43-33)25(40-20(2)35)27(32(23,33)6)42-29(37)22-15-11-8-12-16-22/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,31-,32-,33-/m0/s1 594.25 44598211 CHEMBL1796137 BXGC0021100 n.a C51H88O7 BMCQKSQFFMUVIP-GFBDTBAUSA-N CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h14-15,25,35-37,39-44,46-49,53-55H,8-13,16-24,26-34H2,1- 812.65 BXGC0021101 3-hydroxybenzaldehyde C7H6O2 IAVREABSGIHHMO-UHFFFAOYSA-N O=Cc1cccc(c1)O InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H 3-hydroxybenzaldehyde 122.04 101 CHEMBL243816 BXGC0021102 4-[4-O-(alpha-D-Glucopyranosyl)-beta-D-glucopyranosyloxy]benzyl alcohol C19H28O12 DSAIZJTUPJOINM-CRINDFDSSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C19H28O12/c20-5-8-1-3-9(4-2-8)28-18-16(27)14(25)17(11(7-22)30-18)31-19-15(26)13(24)12(23)10(6-21)29-19/h1-4,10-27H,5-7H2/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 448.16 44577442 CHEMBL468380 BXGC0021103 Shinjulactone K C22H32O7 PTDBSDVVEJXDNB-UHFFFAOYSA-N CC(=O)OC1C(C)C2CC(=O)OC3C2(C(C1O)C1(C)C(C3)C(C)CC(C1=O)O)C InChI=1S/C22H32O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)18(28-11(3)23)17(26)19(21)22/h9-10,12-15,17-19,24,26H,6-8H2,1-5H3 408.21 5321291 BXGC0021104 mutatoxanthin C40H56O3 IFYMEZNJCAQUME-OMSIYMKDSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CC(CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 584.42 5376325 BXGC0021105 n.a C30H48O4 WBNVGDWCHCTXMW-FUFSCUOVSA-N CCCCCCCCCCCCCCCC(=O)OCCc1c(C)cc2c(c1C)C(=O)[C@@H]([C@H]2O)C InChI=1S/C30H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(31)34-20-19-25-22(2)21-26-28(23(25)3)30(33)24(4)29(26)32/h21,24,29,32H,5-20H2,1-4H3/t24-,29-/m1/s1 472.36 BXGC0021106 Oleandrigenin beta-D-glucosyl-beta-D-sarmentoside C38H58O14 ITYAEKHTQKSNBZ-DCXWQUGYSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21-,22+,23+,24 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclo 738.38 51351559 BXGC0021107 bruceine D C20H26O9 JBDMZGKDLMGOFR-KQSRGDCESA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@H](O)[C@@H]([C@]3(OC4)C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1 410.16 441788 BXGC0021108 5,8-Dihydroxy-3',4',6,7-Tetramethoxyflavone C19H18O8 YMZYQFDBQUZFJS-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(O)c(c(c2O)OC)OC InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)19(26-4)16(22)17(14)27-12/h5-8,21-22H,1-4H3 2-(3,4-dimethoxyphenyl)-5,8-dihydroxy-6,7-dimethoxychromen-4-one 374.1 72714814 CHEMBL2409237 BXGC0021109 Rehmaglutoside D C23H31NO11 DYVSABWRGZOMIE-POLIEDMSSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)CCc2[nH]ccc(=O)c2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H31NO11/c1-23(31)9-14(33-16(27)3-2-11-8-12(26)4-6-24-11)13-5-7-32-21(17(13)23)35-22-20(30)19(29)18(28)15(10-25)34-22/h4-8,13-15,17-22,25,28-31H,2-3,9-10H2,1H3,(H,24,26)/t13-,14+,15+,17+,18+,19-,20+,21-,22-,23-/m0/s1 [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-(4-oxo-1H-pyridin-2-yl)propanoate 497.19 71457114 CHEMBL2177288 BXGC0021110 Aloeresin C C34H38O16 DHSFJZHHJGPZGG-HCYJAHFRSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(CC(=O)C)cc2=O)C InChI=1S/C34H38O16/c1-14-9-20(48-34-30(45)28(43)26(41)22(13-36)49-34)25(31-24(14)19(39)11-18(46-31)10-15(2)37)32-33(29(44)27(42)21(12-35)47-32)50-23(40)8-5-16-3-6-17(38)7-4-16/h3-9,11,21-22,26-30,32-36,38,41-45H,10,12-13H2,1-2H3/b8-5+/t21-,22-,26-,27-,28+ [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-methyl-4-oxo-2-(2-oxopropyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 702.22 11972360 BXGC0021111 kikkanol A C15H26O3 NFDGWGXWJZESMB-QRTUWBSPSA-N CC([C@@H]1CC[C@@]2([C@]([C@@H]1O)(O)C(=C)CC[C@H]2O)C)C InChI=1S/C15H26O3/c1-9(2)11-7-8-14(4)12(16)6-5-10(3)15(14,18)13(11)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1 (1R,4aR,5R,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a,5-triol 254.19 10706137 BXGC0021112 n.a C16H17NO3 WACRUQHXMQEKEV-XHSDSOJGSA-N O[C@@H]1CN2[C@@H]3[C@]1(C=CCC3)c1cc3OCOc3cc1C2 InChI=1S/C16H17NO3/c18-15-8-17-7-10-5-12-13(20-9-19-12)6-11(10)16(15)4-2-1-3-14(16)17/h2,4-6,14-15,18H,1,3,7-9H2/t14-,15+,16-/m0/s1 271.12 BXGC0021113 n.a C20H24O8 BOSMSDXDJXIVAW-AGEWWBBFSA-N C/C=C(\C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2[C@@H](O)[C@H](C2=CC(=O)[C@]([C@@H]1O)(C)O2)C)/C InChI=1S/C20H24O8/c1-6-8(2)18(24)27-16-13-10(4)19(25)26-15(13)14(22)9(3)11-7-12(21)20(5,28-11)17(16)23/h6-7,9,13-17,22-23H,4H2,1-3,5H3/b8-6-/t9-,13-,14-,15+,16-,17+,20-/m0/s1 392.15 BXGC0021114 Bisbenzopyran C18H18O2 UZTAUYULOKFHMC-UHFFFAOYSA-N c1ccc2c(c1)CC(CO2)C1COc2c(C1)cccc2 InChI=1S/C18H18O2/c1-3-7-17-13(5-1)9-15(11-19-17)16-10-14-6-2-4-8-18(14)20-12-16/h1-8,15-16H,9-12H2 3-(3,4-dihydro-2H-chromen-3-yl)-3,4-dihydro-2H-chromene 266.13 101245403 BXGC0021115 n.a C15H20O2 KRVQPLGJQFNMHY-SDQBBNPISA-N C/C=C(\C(=O)Oc1ccc(cc1C(C)C)C)/C InChI=1S/C15H20O2/c1-6-12(5)15(16)17-14-8-7-11(4)9-13(14)10(2)3/h6-10H,1-5H3/b12-6- 232.15 BXGC0021116 5-Undecen-3-yne, (Z)- C11H18 HKGRHUQPBWLCLA-KHPPLWFESA-N CCCCC/C=C\C#CCC InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h10-11H,3-5,7,9H2,1-2H3/b11-10- (Z)-undec-5-en-3-yne 150.14 5367414 BXGC0021117 .alpha.-Spinasterol C29H48O JZVFJDZBLUFKCA-FIGATGOISA-N CCC(C(C)C)/C=C\[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8-/t20-,21?,22+,23+,25?,26+,27+,28+,29-/m1/s1 (3S,5S,9R,10S,13R,14R)-17-[(Z,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 91746593 BXGC0021118 Paeoniflorin C23H30O11 DBUHUWAIMGXDHQ-BHZIWHCISA-N OCC1OC(O[C@]2(COC(=O)c3ccccc3)[C@H]3O[C@@]4(CCC2[C@@](O3)(O)C4)C)C(C(C1O)O)O InChI=1S/C23H30O11/c1-21-8-7-14-22(20(33-21)34-23(14,29)10-21,11-30-18(28)12-5-3-2-4-6-12)32-19-17(27)16(26)15(25)13(9-24)31-19/h2-6,13-17,19-20,24-27,29H,7-11H2,1H3/t13?,14?,15?,16?,17?,19?,20-,21+,22-,23+/m0/s1 482.18 53486337 BXGC0021119 methyl 5-O-caffeoyl-3-O-sinapoylquinate C28H30O13 QXOKQINPRTYYQK-PIHNLQSFSA-N COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C[C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)O)O)C(=O)OC)cc(c1O)OC InChI=1S/C28H30O13/c1-37-19-11-16(12-20(38-2)25(19)33)6-9-24(32)41-22-14-28(36,27(35)39-3)13-21(26(22)34)40-23(31)8-5-15-4-7-17(29)18(30)10-15/h4-12,21-22,26,29-30,33-34,36H,13-14H2,1-3H3/b8-5+,9-6+/t21-,22-,26+,28-/m1/s1 methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate 574.17 11671431 CHEMBL475065 BXGC0021120 Oleanoglycotoxin A C48H78O18 QPDDEXZSEOGWAG-AXSWPVCSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(33(55)31(53)25(20-50)62-41)66-40-36(58)34(56)37(26(21-51)63-40)65-39-35(57)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-he 942.52 6325755 BXGC0021121 Glycosmisic Acid C20H20O7 FHYQIQMSODIFCP-ZMOFONSMSA-N OC[C@@H]1[C@H](Oc2c1cc(/C=C/C(=O)O)cc2OC)c1ccc(c(c1)OC)O InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m0/s1 372.12 38356809 CHEMBL2346742 BXGC0021122 n.a C11H16O6 GIZSHQYTTBQKOQ-XCBNKYQSSA-N OC[C@H]([C@H](c1cc(OC)c(c(c1)OC)O)O)O InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10+/m1/s1 (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol 244.09 122187152 CHEMBL3608839 BXGC0021123 n.a C34H40O16 CETPXHIOCLMKFO-BPIPPOPGSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)c2ccccc2)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)48-18)49-28(42)14-7-5-4-6-8-14)27(41)22(40)25(33)32(15,2)10-16(36)23(13)50-30-21(39)20(38)19(37)17(11-35)47-30/h4-8,15,17-22,24-27,30,35,37-41H,9-12H2,1-3H3/t15-,17+,18+,19+,20-,21+,22 704.23 11411443 BXGC0021124 n.a C16H23NO NFFPFDVUIWBNTI-JTERUZMQSA-N C/C=C\C#CCC/C=C\C=C\C(=NCC(C)C)O InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-5,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4-,11-10-,13-12+ (2E,4Z,10Z)-N-(2-methylpropyl)dodeca-2,4,10-trien-8-ynamide 245.18 15609888 CHEMBL509124 BXGC0021125 n.a C20H30O5 LHIPFIWSRZRQBF-DHRNAMOVSA-N OCC1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,18?,19+,20-/m0/s1 350.21 BXGC0021126 n.a C15H19Br3O3 OJPOYDBSPUFWBS-LUQGGENOSA-N CC[C@H]1O[C@H]([C@@H](C[C@@H]1Br)Br)[C@@H]([C@H]1O[C@@H]2C[C@H]1O[C@H]2C#C)Br InChI=1S/C15H19Br3O3/c1-3-9-7(16)5-8(17)14(20-9)13(18)15-12-6-11(21-15)10(4-2)19-12/h2,7-15H,3,5-6H2,1H3/t7-,8+,9+,10-,11+,12+,13-,14+,15-/m0/s1 (1R,3S,4R,6S)-3-[(R)-bromo-[(2R,3R,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-6-ethynyl-2,5-dioxabicyclo[2.2.1]heptane 483.89 14777633 BXGC0021127 (S)-3alpha-[(S)-1,5-Dimethyl-4-hexenyl]-6-methylenecyclohexene C15H24 PHWISBHSBNDZDX-GJZGRUSLSA-N C[C@H]([C@@H]1CCC(=C)C=C1)CCC=C(C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15-/m0/s1 (3S)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene 204.19 12315493 BXGC0021128 Terminaline C23H41NO2 QTNGLMWAVBOBLJ-MEUHZDAESA-N O[C@H]1CCC2(C(C1O)CCC1C2CCC2(C1CCC2C(N(C)C)C)C)C InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14?,15?,16?,17?,18?,19?,20-,21?,22?,23?/m0/s1 (3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol 363.31 5321818 BXGC0021129 Meliatoosenin E C28H34O10 KDXWQLULAFZDOP-RWCUPJAESA-N CC(=O)O[C@@H]1C[C@H](O)[C@@]23[C@H]([C@]1(C)[C@H](O)OC2)C[C@H]([C@@]1(C3=C(O)C(=O)[C@@]2([C@H]1C(=O)C[C@H]2c1ccoc1)C)C)O InChI=1S/C28H34O10/c1-12(29)38-19-9-18(32)28-11-37-24(35)26(19,3)16(28)8-17(31)27(4)21-15(30)7-14(13-5-6-36-10-13)25(21,2)23(34)20(33)22(27)28/h5-6,10,14,16-19,21,24,31-33,35H,7-9,11H2,1-4H3/t14-,16-,17+,18-,19+,21+,24+,25-,26-,27-,28-/m0/s1 530.22 101562401 BXGC0021130 Excisanin D C22H32O6 SOISFJAFHWJMRU-AWQMTSQZSA-N CC(=O)OC[C@@]1(C)CC[C@@H]([C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2CC[C@H]([C@H]1O)C(=C)C3=O)C)O InChI=1S/C22H32O6/c1-11-13-5-6-14-21(4)15(9-17(25)22(14,18(11)26)19(13)27)20(3,8-7-16(21)24)10-28-12(2)23/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,20+,21-,22-/m0/s1 392.22 44575548 CHEMBL472435 BXGC0021131 n.a C24H28 QCSSPUSNCHKEOS-UHFFFAOYSA-N C=CCCCCCCCCc1ccc2c(c1)ccc1c2cccc1 InChI=1S/C24H28/c1-2-3-4-5-6-7-8-9-12-20-15-18-24-22(19-20)17-16-21-13-10-11-14-23(21)24/h2,10-11,13-19H,1,3-9,12H2 316.22 BXGC0021132 n.a C17H24O3 WNVDKDQMWFSCPI-ULQDDVLXSA-N C=CCCCCC[C@@H]([C@H](CC#CC#C[C@H](C=C)O)O)O InChI=1S/C17H24O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3-4,15-20H,1-2,5-7,10,13-14H2/t15-,16-,17-/m0/s1 276.17 BXGC0021133 3beta-[3-O-Methyl-2,6-dideoxy-beta-D-idopyranosyloxy]-14beta,16beta-dihydroxy-5beta-cardanolide-20(22)-ene C30H46O8 ROKXRURUBUVHBD-MRHBHJSNSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-20(28)8-10-29(3)26(17-11-24(32)36-15-17)22(31)14-30(21,29)34/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23+,25+,26+,27+,28+,29-,30+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 122365792 BXGC0021134 (S)(+)Carvone C10H14O ULDHMXUKGWMISQ-VIFPVBQESA-N CC(=C)[C@H]1CC=C(C(=O)C1)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one 150.1 16724 0WU CHEMBL501949 BXGC0021135 n.a C24H32O5S DZIJJEZRPMYRRP-KUGNBTMFSA-N CS/C=C\C(=O)O[C@@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)/C(=C\C)/C)c1c(C2)occ1C InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10-,14-7-/t16-,17+,18+,22+,24+/m0/s1 432.2 BXGC0021136 n.a C21H26O7 HNXKNLMGZYVBLU-IADQORIBSA-N CC(=O)OCC1=C2[C@@H](C/C(=C/CC[C@]3([C@@H]([C@@H]2OC1=O)O3)C)/C)OC(=O)C(=C)C InChI=1S/C21H26O7/c1-11(2)19(23)26-15-9-12(3)7-6-8-21(5)18(28-21)17-16(15)14(20(24)27-17)10-25-13(4)22/h7,15,17-18H,1,6,8-10H2,2-5H3/b12-7+/t15-,17-,18-,21+/m1/s1 390.17 BXGC0021137 n.a C15H24O5 BJDCWCLMFKKGEE-VHZVTWCJSA-N O[C@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10-,11+,12+,13+,14-,15-/m1/s1 284.16 BXGC0021138 N-Hormyldehydrocaaverine C18H15NO3 CBULCCZPHJKXAA-UHFFFAOYSA-N O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)O InChI=1S/C18H15NO3/c1-22-15-9-12-6-7-19(10-20)14-8-11-4-2-3-5-13(11)17(16(12)14)18(15)21/h2-5,8-10,21H,6-7H2,1H3 293.11 52937893 BXGC0021139 oplodiol C15H26O2 SOZSXJHFVBBAOY-TUVASFSCSA-N CC(C1=CC[C@@]2([C@@H](C1)[C@@](C)(O)CC[C@H]2O)C)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13-,14-,15+/m1/s1 (1R,4S,4aR,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalene-1,4-diol 238.19 12313756 CHEMBL465432 BXGC0021140 Chicanin C20H22O5 JPDORDSJPIKURD-OCBHBYCGSA-N COc1cc(ccc1O)[C@@H]1O[C@H]([C@@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19+,20+/m0/s1 4-[(2R,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 342.15 11078392 BXGC0021141 Microtropioside A C26H44O9 DUJOSWHWGIHTCJ-NVIBDPSKSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@]24[C@H]3CC[C@](O4)(C)[C@H](COC2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H44O9/c1-23(2)15-6-10-26-13-32-12-17(28)25(4,35-26)9-5-16(26)24(15,3)8-7-18(23)34-22-21(31)20(30)19(29)14(11-27)33-22/h14-22,27-31H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20+,21-,22+,24-,25-,26-/m1/s1 500.3 101506965 BXGC0021142 glaziovine C18H19NO3 PNJUPRNTSWJWAX-CYBMUJFWSA-N COc1cc2CCN([C@H]3c2c(c1O)C1(C=CC(=O)C=C1)C3)C InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m1/s1 297.14 442245 BXGC0021143 Kaur-16-en-15beta-ol C20H32O TTZNRSPWNBMTAF-WGEZERDCSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)CC[C@H]1[C@@]3(C)CCCC1(C)C InChI=1S/C20H32O/c1-13-14-6-7-16-19(4)10-5-9-18(2,3)15(19)8-11-20(16,12-14)17(13)21/h14-17,21H,1,5-12H2,2-4H3/t14-,15-,16+,17-,19-,20-/m1/s1 288.25 15478796 CHEMBL3426524 BXGC0021144 n.a C4H2O4 AHSQQRNJXRQXFN-UHFFFAOYSA-N O=c1ccoc(=O)o1 InChI=1S/C4H2O4/c5-3-1-2-7-4(6)8-3/h1-2H 1,3-dioxine-2,4-dione 114 53483158 BXGC0021145 4',6''-Diacetyl puerarin C25H26O11 BWDZHNODMVBAFZ-AYXSYUOHSA-N CC(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1OC(CC2=O)c1ccc(cc1)OC(=O)C InChI=1S/C25H26O11/c1-11(26)33-10-19-21(30)22(31)23(32)25(36-19)20-16(28)8-7-15-17(29)9-18(35-24(15)20)13-3-5-14(6-4-13)34-12(2)27/h3-8,18-19,21-23,25,28,30-32H,9-10H2,1-2H3/t18?,19-,21-,22+,23-,25-/m1/s1 [(2R,3S,4R,5R,6R)-6-[2-(4-acetyloxyphenyl)-7-hydroxy-4-oxo-2,3-dihydrochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 502.15 11968412 BXGC0021146 Columbin C20H22O6 AALLCALQGXXWNA-ZYSRHJTKSA-N O=C1O[C@H](C[C@]2([C@@H]1CC[C@]1(C2C2C=C[C@@]1(O)C(=O)O2)C)C)c1cocc1 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13?,14-,15?,18+,19+,20-/m1/s1 358.14 10406089 BXGC0021147 coprinol C15H22O2 GCMUHPCLXBXQDH-UHFFFAOYSA-N OCCc1c(C)c2CC(Cc2c(c1C)O)(C)C InChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,1-4H3 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3-dihydroinden-4-ol 234.16 42608175 CHEMBL1075969 BXGC0021148 (3R,4S)-4-[bis(7-methoxybenzo[1,3]dioxol-5-yl)methyl]-3-(hydroxymethyl)oxolan-2-one C22H22O9 IOLQZNZXIUEYRV-ZIAGYGMSSA-N OC[C@H]1C(=O)OC[C@H]1C(c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H22O9/c1-25-15-3-11(5-17-20(15)30-9-28-17)19(14-8-27-22(24)13(14)7-23)12-4-16(26-2)21-18(6-12)29-10-31-21/h3-6,13-14,19,23H,7-10H2,1-2H3/t13-,14-/m1/s1 (3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(hydroxymethyl)oxolan-2-one 430.13 11711662 CHEMBL525378 BXGC0021149 n.a C23H30O7 XTWJOBRXLIVHOM-ZCBYAYAKSA-N CC(=O)O[C@@H]1[C@H]2C(=C)c3ccoc3C[C@H]2[C@@H]2[C@]([C@H]1O)(O)C(C)(C)CC[C@@H]2OC(=O)C InChI=1S/C23H30O7/c1-11-14-7-9-28-17(14)10-15-18(11)20(30-13(3)25)21(26)23(27)19(15)16(29-12(2)24)6-8-22(23,4)5/h7,9,15-16,18-21,26-27H,1,6,8,10H2,2-5H3/t15-,16+,18+,19+,20-,21+,23-/m1/s1 418.2 BXGC0021150 benzoylacetone C10H10O2 CVBUKMMMRLOKQR-UHFFFAOYSA-N O=C(c1ccccc1)CC(=O)C InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 1-phenylbutane-1,3-dione 162.07 7166 CHEMBL3186793 BXGC0021151 n.a C47H80O18 JVRODEZXLVIABI-YJDPMJFSSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@]2(C)[C@H](O)C[C@H]2[C@H]3CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O18/c1-21(2)10-9-14-46(7,65-42-38(59)34(55)32(53)26(18-48)62-42)29-13-15-45(6)22-11-12-28-43(3,4)39(24(49)17-44(28,5)23(22)16-30(51)47(29,45)8)64-41-37(58)35(56)33(54)27(63-41)20-61-40-36(57)31(52)25(50)19-60-40/h10,22-42,48-59H,9,11-20H2,1 932.53 BXGC0021152 Pumiloside C26H28N2O10 GVRKDOXEAXVZGI-PUJBYMOASA-N C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=C2[C@H]1C[C@@H]1N(C2=O)Cc2c1[nH]c1ccccc1c2=O)O InChI=1S/C26H28N2O10/c1-2-10-12-7-15-18-13(19(30)11-5-3-4-6-14(11)27-18)8-28(15)23(34)17(12)24(35)37-25(10)38-26-22(33)21(32)20(31)16(9-29)36-26/h2-6,10,12,15-16,20-22,25-26,29,31-33,35H,1,7-9H2,(H,27,30)/t10-,12+,15+,16-,20-,21+,22-,25+,26+/m1/s1 528.17 44567198 CHEMBL507928 BXGC0021153 n.a C40H40O12 OVFZHMPISOASDF-KAWLIXCBSA-N COc1cc(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)cc2c1O[C@@H]([C@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m0/s1 712.25 BXGC0021154 2-Hepten-4-ol C7H14O DODCYMXUZOEOQF-HWKANZROSA-N CCCC(/C=C/C)O InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3,5,7-8H,4,6H2,1-2H3/b5-3+ (E)-hept-2-en-4-ol 114.1 5366235 BXGC0021155 8Beta-O-Methyl-4'-Demethoxy-3',4'-Methylenedioxyrocaglaol C27H26O7 SKVASQVJEVFEOC-KTWRFPGGSA-N COc1cc2O[C@@]3([C@@](c2c(c1)OC)(OC)[C@@H](C[C@H]3c1ccccc1)O)c1ccc2c(c1)OCO2 InChI=1S/C27H26O7/c1-29-18-12-22(30-2)25-23(13-18)34-26(17-9-10-20-21(11-17)33-15-32-20)19(16-7-5-4-6-8-16)14-24(28)27(25,26)31-3/h4-13,19,24,28H,14-15H2,1-3H3/t19-,24+,26-,27+/m0/s1 (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-ol 462.17 71658107 CHEMBL2332221 BXGC0021156 Gambogenin C38H46O7 KYPSMUUXSFJTAR-WKFRPZGISA-N O=C/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c(O)c(c(c2C(=O)C4=C[C@@H](C1=O)C3)O)C/C=C(/CCC=C(C)C)\C)(C)C)/C InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3/b23-13+,24-16-/t25-,29+,37+,38-/m1/s1 614.32 10841474 BXGC0021157 (5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl]Oxymethyl]-3,4,5-Trihydroxyoxan-2-Yl]Oxy-1,7-Bis(4-Hydroxyphenyl)Heptan-3-One C30H40O13 FBJBPTHRQGMFOK-ZRAWXLKHSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@H](CC(=O)CCc2ccc(cc2)O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H40O13/c31-15-30(39)16-41-29(27(30)38)40-14-23-24(35)25(36)26(37)28(43-23)42-22(12-6-18-3-9-20(33)10-4-18)13-21(34)11-5-17-1-7-19(32)8-2-17/h1-4,7-10,22-29,31-33,35-39H,5-6,11-16H2/t22-,23+,24+,25-,26+,27-,28+,29+,30+/m0/s1 (5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one 608.25 54582487 CHEMBL1774771 BXGC0021158 korepimedoside B C45H56O23 AHIXHBMUHIBLGS-ODUQWYRWSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)OC(=O)C)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-35(56)33(54)30(51)27(15-46)64-43)14-25(50)29-32(53)40(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-44-36(57)41(37(18(3)60-44)61-20(5)48)68-45-42(62-21(6)49)34(55)31(52)28(65-45)16-59-19(4)47/h8-12,14,18,27-28,30-3 [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyox 964.32 5318837 BXGC0021159 n.a C34H52O7 FGNQJOICDXUFFV-WTUFBBEJSA-N CCC(=O)O[C@@H]([C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CCC1=C2C(=O)O[C@H]1C)C)OC(=O)C[C@@H](O)C)C)C)C InChI=1S/C34H52O7/c1-9-27(36)40-21(4)31(5)14-10-15-32(6)23(31)13-16-33(7)24-12-11-22-20(3)39-30(38)29(22)34(24,8)26(18-25(32)33)41-28(37)17-19(2)35/h19-21,23-26,35H,9-18H2,1-8H3/t19-,20-,21+,23-,24-,25+,26-,31+,32-,33-,34+/m0/s1 572.37 BXGC0021160 n.a C16H12O6 UMXYMLMBQKTCNB-UHFFFAOYSA-N Oc1cc2CC(=C(C(=O)c2c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C16H12O6/c17-9-3-8-4-10(7-1-2-11(18)12(19)5-7)15(21)16(22)14(8)13(20)6-9/h1-3,5-6,17-21H,4H2 300.06 BXGC0021161 Acutoside A C42H68O13 LEQCLUFJRGKLOA-WLMDKFIXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen 780.47 21606142 CHEMBL504527 BXGC0021162 Heptane-d16 C7H16 IMNFDUFMRHMDMM-NEBSKJCTSA-N C([2H])(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H] InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecadeuterioheptane 100.13 524600 BXGC0021163 calophyllic acid C25H24O6 SSJOJPHKKKSPGS-ALRNZDJHSA-N OC(=O)/C=C(\c1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)[C@H]([C@H](O2)C)C)/c1ccccc1 InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14+/m0/s1 (Z)-3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenylprop-2-enoic acid 420.16 6473848 CHEMBL134236 BXGC0021164 n.a C20H30O2 FCBPGJGLXFXABE-UPQMVPBKSA-N O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=C)C1)O)C InChI=1S/C20H30O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h13,15-16,22H,1,4-12H2,2-3H3/t15-,16+,17+,18-,19+,20-/m1/s1 302.22 44584327 CHEMBL517756 BXGC0021165 n.a C27H32O14 XFLRIYOCHOPGEQ-PAYSZPGLSA-N OC[C@@H]1O[C@H](Oc2cccc3c2C(=O)c2c([C@@H]3O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)cc(cc2O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-9-5-11-16(12(30)6-9)20(33)17-10(25(11)41-27-24(37)22(35)19(32)15(8-29)40-27)3-2-4-13(17)38-26-23(36)21(34)18(31)14(7-28)39-26/h2-6,14-15,18-19,21-32,34-37H,7-8H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,25+,26-,27+/m0/s1 580.18 BXGC0021166 Gypenoside LXVI C41H70O12 UTHZUMRADCNWMU-GDKUYRGMSA-N CC(=CCC[C@@](C1CC[C@@]2(C1C(O)CC1C2(C)CCC2C1CCC(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C41H70O12/c1-20(2)10-9-15-41(8,53-37-35(49)33(47)31(45)27(52-37)19-50-36-34(48)32(46)30(44)21(3)51-36)24-14-17-40(7)29(24)26(42)18-25-22-11-12-28(43)38(4,5)23(22)13-16-39(25,40)6/h10,21-37,42-49H,9,11-19H2,1-8H3/t21-,22?,23?,24?,25?,26?,27+,28?,2 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(14R)-3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-t 754.49 11968544 BXGC0021167 1-Ethyl-1H-pyrrole-2-carbaldehyde C7H9NO DVLGEHCERRWDIX-UHFFFAOYSA-N O=Cc1cccn1CC InChI=1S/C7H9NO/c1-2-8-5-3-4-7(8)6-9/h3-6H,2H2,1H3 1-ethylpyrrole-2-carbaldehyde 123.07 579338 BXGC0021168 n.a C18H20O5 SQOAYFPNWVZJQO-UHFFFAOYSA-N COc1cc(O)cc(c1CCC(=O)c1ccc(cc1)OC)OC InChI=1S/C18H20O5/c1-21-14-6-4-12(5-7-14)16(20)9-8-15-17(22-2)10-13(19)11-18(15)23-3/h4-7,10-11,19H,8-9H2,1-3H3 3-(4-hydroxy-2,6-dimethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one 316.13 46883374 CHEMBL1078029 BXGC0021169 Lamiophlomiol C C11H14O7 NFOAFYKBBWUZEI-GQVLLDMMSA-N COC(=O)C1=COC([C@H]2[C@]1(O)[C@H](O)[C@H]1[C@@]2(O1)C)O InChI=1S/C11H14O7/c1-10-5-9(14)17-3-4(8(13)16-2)11(5,15)6(12)7(10)18-10/h3,5-7,9,12,14-15H,1-2H3/t5-,6-,7+,9?,10-,11+/m1/s1 methyl (1aR,1bS,5aR,6R,6aS)-2,5a,6-trihydroxy-1a-methyl-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-c]pyran-5-carboxylate 258.07 5318925 BXGC0021170 Isopropyl dodecanoate C15H30O2 UJPPXNXOEVDSRW-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC(C)C InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3 propan-2-yl dodecanoate 242.22 25068 56S BXGC0021171 (Z)-1-(2-indolyl)-2-phenylethylene C16H13N IINBTRZAAVTTRD-KHPPLWFESA-N c1ccc(cc1)/C=C\c1cc2c([nH]1)cccc2 InChI=1S/C16H13N/c1-2-6-13(7-3-1)10-11-15-12-14-8-4-5-9-16(14)17-15/h1-12,17H/b11-10- 2-[(Z)-2-phenylethenyl]-1H-indole 219.1 67937868 BXGC0021172 Praeruptorin B C24H26O7 PNTWXEIQXBRCPS-FNCQTZNRSA-N C/C=C(/C(=O)OC1c2c(ccc3c2oc(=O)cc3)OC(C1OC(=O)/C(=C/C)/C)(C)C)\C InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+ [8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate 426.17 5319259 CHEMBL3596578 BXGC0021173 Decyl ether C20H42O LTSWUFKUZPPYEG-UHFFFAOYSA-N CCCCCCCCCCOCCCCCCCCCC InChI=1S/C20H42O/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 1-decoxydecane 298.32 17152 BXGC0021174 Sugiol methyl ether C21H30O2 DMYISGJMGRTXJW-PZJWPPBQSA-N COc1cc2c(cc1C(C)C)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C21H30O2/c1-13(2)14-10-15-16(11-18(14)23-6)21(5)9-7-8-20(3,4)19(21)12-17(15)22/h10-11,13,19H,7-9,12H2,1-6H3/t19-,21+/m0/s1 (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 314.22 11186112 CHEMBL376833 BXGC0021175 n.a C17H26O4 FRQOREGPSMRWBY-GNKKDNLLSA-N CCCCCC[C@H](C(=O)O[C@H]1C=CC(=O)O[C@H]1/C=C/C)C InChI=1S/C17H26O4/c1-4-6-7-8-10-13(3)17(19)21-15-11-12-16(18)20-14(15)9-5-2/h5,9,11-15H,4,6-8,10H2,1-3H3/b9-5+/t13-,14+,15+/m1/s1 294.18 BXGC0021176 n.a C24H34O4 MRGDJPFVNJZZIO-JKFKMHIGSA-N CC(=O)O[C@H]1CC(C)(C)[C@H]2[C@@](C1)(C)c1cc(OC(=O)C)c(cc1CC2)C(C)C InChI=1S/C24H34O4/c1-14(2)19-10-17-8-9-22-23(5,6)12-18(27-15(3)25)13-24(22,7)20(17)11-21(19)28-16(4)26/h10-11,14,18,22H,8-9,12-13H2,1-7H3/t18-,22-,24+/m0/s1 386.25 BXGC0021177 4-Hexenoic acid C6H10O2 NIDHFQDUBOVBKZ-NSCUHMNNSA-N C/C=C/CCC(=O)O InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+ (E)-hex-4-enoic acid 114.07 638127 BXGC0021178 n.a C30H48O3 WCGUUGGRBIKTOS-JJRJTKKCSA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23+,24-,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 456.36 38735514 BXGC0021179 n.a C18H16N2O8 PHGYRWDYJWBGFA-WODDMCJRSA-L OC(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1/C=C/C1=CC(=C([O-])[O-])N[C@@H](C1)C(=O)O InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,19,23-24H,4-5H2,(H,25,26)(H,27,28)/p-2/b2-1+/t11-,13-/m0/s1 (2S)-1-[(E)-2-[(2S)-2-carboxylato-6-(dihydroxymethylidene)-2,3-dihydro-1H-pyridin-4-yl]ethenyl]-5,6-dioxo-2,3-dihydroindole-2-carboxylate 386.08 BXGC0021180 1-Oxo-2H-Isoquinoline-4-Carboxylic Acid C10H7NO3 IMEDZEDITFIMAK-UHFFFAOYSA-N OC(=O)c1cnc(c2c1cccc2)O InChI=1S/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14) 1-oxo-2H-isoquinoline-4-carboxylic acid 189.04 643161 CHEMBL1483323 BXGC0021181 Acacic acid lactone C30H46O4 GVUMSYCSEREXHD-BHUKMDKLSA-N O[C@@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@@]31C[C@H](OC3=O)C(C2)(C)C InChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(32)30(18)16-23(25)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,27-,28+,29+,30+/m0/s1 470.34 6712546 CHEMBL464963 BXGC0021182 3'-O-Methyl Epicatechin C16H16O6 NJHJXXLBWQXMRO-CZUORRHYSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1 (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 304.09 11420256 CHEMBL2297044 BXGC0021183 Sitosteryl glucoside C35H60O6 NPJICTMALKLTFW-NEOYQNEMSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC(CO)[C@H](C(C1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29?,30-,31?,32?,33-,34+,35-/m1/s1 (2R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 576.44 70699351 BXGC0021184 n.a C7H14O2 LHJPKLWGGMAUAN-UHFFFAOYSA-M CCC(C(=O)[O-])(CC)C InChI=1S/C7H14O2/c1-4-7(3,5-2)6(8)9/h4-5H2,1-3H3,(H,8,9)/p-1 2-ethyl-2-methylbutanoate 129.09 21434475 BXGC0021185 Aristolamide Ii C16H11NO3 MOCSPCCAGNSGTH-UHFFFAOYSA-N OC(=N)c1cc2OCOc2c2c1ccc1c2cccc1 InChI=1S/C16H11NO3/c17-16(18)12-7-13-15(20-8-19-13)14-10-4-2-1-3-9(10)5-6-11(12)14/h1-7H,8H2,(H2,17,18) naphtho[2,1-g][1,3]benzodioxole-5-carboxamide 265.07 51346765 CHEMBL1684819 BXGC0021186 n.a C15H18O8 DSNCQKUYZOSARM-CIDNPRDCSA-N OC[C@H]1O[C@@H](OC(=O)/C=C\c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3-/t10-,12-,13+,14-,15+/m1/s1 326.1 BXGC0021187 Hygrine C8H15NO ADKXZIOQKHHDNQ-QMMMGPOBSA-N CC(=O)C[C@@H]1CCCN1C InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1 1-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one 141.12 443144 BXGC0021188 Hirtellanine B C21H16O7 HNORCYMXOCSMNP-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1c1oc3c(c1c(=O)o2)cc(c(c3)O)O)(C)C InChI=1S/C21H16O7/c1-21(2)5-4-9-14(28-21)8-15-17(18(9)25-3)19-16(20(24)27-15)10-6-11(22)12(23)7-13(10)26-19/h4-8,22-23H,1-3H3 380.09 45270450 CHEMBL564727 BXGC0021189 6-Dihydroparadol C17H28O3 DFOMASIWHAPFEW-UHFFFAOYSA-N CCCCCCCC(CCc1ccc(c(c1)OC)O)O InChI=1S/C17H28O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,15,18-19H,3-9,11H2,1-2H3 4-(3-hydroxydecyl)-2-methoxyphenol 280.2 10378937 50317419 CHEMBL1094101 BXGC0021190 n.a C30H48O3 YAEIPGASNIIPBB-QPMDXCJZSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)CC[C@@H]([C@@]1(C)C(=O)O)O)C)C InChI=1S/C30H48O3/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24(31)30(7,25(32)33)23(27)12-17-29(22,28)6/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22-,23+,24+,26+,27-,28-,29-,30+/m1/s1 456.36 BXGC0021191 Mesquitol C15H14O6 TXULLYMENMRLHL-GXTWGEPZSA-N O[C@H]1Cc2ccc(c(c2O[C@@H]1c1ccc(c(c1)O)O)O)O InChI=1S/C15H14O6/c16-9-3-1-7(5-11(9)18)14-12(19)6-8-2-4-10(17)13(20)15(8)21-14/h1-5,12,14,16-20H,6H2/t12-,14+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7,8-triol 290.08 11033582 BXGC0021192 Senburiside I C34H38O16 LPSKMPVDZRGUPK-CWTUTKDHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@@H](C3)OC(=O)c2cccc(c2)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C34H38O16/c1-15-21(47-32(43)17-5-4-6-18(36)11-17)12-19-20(31(41)42)14-46-33(26(15)19)50-34-30(29(40)28(39)24(13-35)48-34)49-25(37)8-7-16-9-22(44-2)27(38)23(10-16)45-3/h4-11,14-15,19,21,24,26,28-30,33-36,38-40H,12-13H2,1-3H3,(H,41,42)/b8-7+/t15-,1 (1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3-hydroxybenzoyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 702.22 102397460 BXGC0021193 Hexyl isohexanoate C12H24O2 SGFIFPRTWTUJDX-UHFFFAOYSA-N CCCCCCOC(=O)CCC(C)C InChI=1S/C12H24O2/c1-4-5-6-7-10-14-12(13)9-8-11(2)3/h11H,4-10H2,1-3H3 hexyl 4-methylpentanoate 200.18 530286 BXGC0021194 3Beta-[(O-Beta-D-Ribopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alphal-Arabinopyranosyl)Oxy]Olean-12-En-28-Oic Acid C46H74O15 QDYPTQWAAOGCJD-DHNGTCSPSA-N O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C46H74O15/c1-22-30(49)35(60-37-33(52)31(50)25(47)20-56-37)34(53)38(58-22)61-36-32(51)26(48)21-57-39(36)59-29-12-13-43(6)27(42(29,4)5)11-14-45(8)28(43)10-9-23-24-19-41(2,3)15-17-46(24,40(54)55)18-16-44(23,45)7/h9,22,24-39,47-53H,10-21H2,1-8H3,(H,5 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetra 866.5 44584356 CHEMBL506376 BXGC0021195 Tylophoridicine C C22H23NO5 KYCJLNMNKCNMOB-FQCMXHLOSA-N COc1ccc2c(c1)c1cc(O)c(cc1c1c2[C@H](O)[C@H]2N(=O)(C1)CCC2)OC InChI=1S/C22H23NO5/c1-27-12-5-6-13-14(8-12)15-9-19(24)20(28-2)10-16(15)17-11-23(26)7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+,23?/m0/s1 (13aS,14S)-3,7-dimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-10-ium-6,14-diol 381.16 44443382 50213938 CHEMBL249029 BXGC0021196 n.a C17H17NO4 OEVYGHPPCQVERC-ZQIUZPCESA-N O[C@H]1C=C[C@]2([C@H](C1)N(C(=O)C=Cc1ccccc1)C(=O)C2)O InChI=1S/C17H17NO4/c19-13-8-9-17(22)11-16(21)18(14(17)10-13)15(20)7-6-12-4-2-1-3-5-12/h1-9,13-14,19,22H,10-11H2/t13-,14-,17-/m0/s1 299.12 BXGC0021197 cis-5,8,11,14,17-Eicosapentaenoic acid C20H30O2 JAZBEHYOTPTENJ-OVMGVPPPSA-N CCC=CCC=CCC=CCC=CC/C=C\CCCC(=O)O InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3?,7-6?,10-9?,13-12?,16-15- (5Z)-icosa-5,8,11,14,17-pentaenoic acid 302.22 70198906 BXGC0021198 11-O-beta-D-glucopyranosyl rutaecarpine C24H23N3O7 IVEJLNJNUGZYTG-UKMCQSRUSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)[nH]c2c3CCn3c2nc2ccccc2c3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H23N3O7/c28-10-17-19(29)20(30)21(31)24(34-17)33-11-5-6-12-13-7-8-27-22(18(13)25-16(12)9-11)26-15-4-2-1-3-14(15)23(27)32/h1-6,9,17,19-21,24-25,28-31H,7-8,10H2/t17-,19-,20+,21-,24-/m1/s1 465.15 17757758 BXGC0021199 phlegmariuine N C11H11NO XHRDWPWBNUKKAS-UHFFFAOYSA-N Cc1cc2ncccc2c(c1O)C InChI=1S/C11H11NO/c1-7-6-10-9(4-3-5-12-10)8(2)11(7)13/h3-6,13H,1-2H3 5,7-dimethylquinolin-6-ol 173.08 195484 BXGC0021200 Dehydroandrographolide succinate C28H36O10 YTHKMAIVPFVDNU-GPTWTFMPSA-N O=C(OC[C@]1(C)[C@@H](CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C)OC(=O)CCC(=O)O)CCC(=O)O InChI=1S/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/b6-5+/t19-,20+,21-,27+,28+/m1/s1 4-[[(1R,2R,4aR,5R,8aS)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid 532.23 6540717 CHEMBL3040746 BXGC0021201 Ecliptasaponin B C48H78O19 NQUMPFSQDYUTGM-JFCDPDKUSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CC(C2(C3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-43(2)14-15-48(42(61)67-41-36(59)33(56)31(54)24(19-50)63-41)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)65-39-37(60)34(57)38(25(20-51)64-39)66-40-35(58)32(55)30(53)23(18-49)62-40/h8,22-41,49-60H,9-2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8 958.51 6325126 BXGC0021202 (R)-Mandelamide C8H9NO2 MAGPZHKLEZXLNU-SSDOTTSWSA-N O[C@H](c1ccccc1)C(=N)O InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1 (2R)-2-hydroxy-2-phenylacetamide 151.06 441254 BXGC0021203 (S)-3,4-dihydroxybutyric acid C4H8O4 DZAIOXUZHHTJKN-VKHMYHEASA-N OC[C@H](CC(=O)O)O InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)/t3-/m0/s1 (3S)-3,4-dihydroxybutanoic acid 120.04 10920498 BXGC0021204 Beta-Cryptoxanthin C40H56O DMASLKHVQRHNES-FKKUPVFPSA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)C InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 552.43 5281235 RRX BXGC0021205 5beta,6beta-Epoxycholestane-3beta,7beta-diol C27H46O3 NFSVGWISRPLYOZ-POKZUXAFSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@@H]2[C@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27-/m1/s1 418.34 44583439 CHEMBL497816 BXGC0021206 n.a C22H22O12 JXASPPWQHFOWPL-FKTFMUQYSA-N OC[C@@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)OC)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18-,19-,22-/m0/s1 478.11 BXGC0021207 n.a C9H14OS3 IXELFRRANAOWSF-SCXUMTSISA-N C=CCSS/C=C\C[S@](=O)CC=C InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-/t13-/m1/s1 (Z)-1-(prop-2-enyldisulfanyl)-3-[(R)-prop-2-enylsulfinyl]prop-1-ene 234.02 76960957 BXGC0021208 n.a C13H16Cl6N2OS LPYBRIPPTDYUEU-XHNCKOQMSA-N OC(=N[C@@H](c1nccs1)C[C@@H](C(Cl)(Cl)Cl)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C13H16Cl6N2OS/c1-7(12(14,15)16)5-9(11-20-3-4-23-11)21-10(22)6-8(2)13(17,18)19/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)/t7-,8-,9+/m0/s1 457.91 BXGC0021209 niaziminin C18H25NO7S NZQNGCULBWTLGQ-DXJAZKPLSA-N CCOC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)S InChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27)/t10-,14-,15+,16-,17-/m0/s1 [(2S,3R,4S,5R,6S)-6-[4-[(ethoxycarbothioylamino)methyl]phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate 399.14 10023860 BXGC0021210 Phenylpropanolamine C9H13NO DLNKOYKMWOXYQA-UHFFFAOYSA-N OC(c1ccccc1)C(N)C InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 2-amino-1-phenylpropan-1-ol 151.1 4786 50022722 CHEMBL61006 BXGC0021211 3-tropinone C8H13NO QQXLDOJGLXJCSE-UHFFFAOYSA-N CN1C2CCC1CC(=O)C2 InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3 8-methyl-8-azabicyclo[3.2.1]octan-3-one 139.1 79038 BXGC0021212 Palmitine C21H22NO4 QUCQEUCGKKTEBI-UHFFFAOYSA-N COc1cc2CC[n+]3c(c2cc1OC)cc1c(c3)c(OC)c(cc1)OC InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium 352.15 19009 50292332 CHEMBL206106 BXGC0021213 n.a C17H23NO3 RKUNBYITZUJHSG-QKPAOTATSA-N OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)N2C InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1 289.17 OIN CHEMBL1234973 BXGC0021214 Indolelactate C11H11NO3 XGILAAMKEQUXLS-SNVBAGLBSA-N OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m1/s1 (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid 205.07 676158 4Z9 BXGC0021215 (E)-3-acetyl-6-(3,7-dimethylocta-2,6-dienyloxy)-2,4-dihydroxybenzoic acid C19H24O6 ZGFQJNBMOZVGKO-XYOKQWHBSA-N C/C(=C\COc1cc(O)c(c(c1C(=O)O)O)C(=O)C)/CCC=C(C)C InChI=1S/C19H24O6/c1-11(2)6-5-7-12(3)8-9-25-15-10-14(21)16(13(4)20)18(22)17(15)19(23)24/h6,8,10,21-22H,5,7,9H2,1-4H3,(H,23,24)/b12-8+ 3-acetyl-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4-dihydroxybenzoic acid 348.16 24770579 CHEMBL403638 BXGC0021216 n.a C15H18O4 CQXZARCGOSILEP-GZOXUHRPSA-N C/C=C(/C(=O)Oc1cc(C)ccc1[C@]1(CO)CO1)\C InChI=1S/C15H18O4/c1-4-11(3)14(17)19-13-7-10(2)5-6-12(13)15(8-16)9-18-15/h4-7,16H,8-9H2,1-3H3/b11-4+/t15-/m0/s1 262.12 BXGC0021217 n.a C15H32 IRMGDQSAWLAMIV-CABCVRRESA-N CCCCC[C@@H](CCC[C@@H](CCC)C)C InChI=1S/C15H32/c1-5-7-8-11-15(4)13-9-12-14(3)10-6-2/h14-15H,5-13H2,1-4H3/t14-,15+/m1/s1 212.25 BXGC0021218 n.a C14H18Cl6N2O2 XJCMCNILUZGERI-ZQFPUUIYSA-N O=C1[C@@H](C[C@H](C(Cl)(Cl)Cl)C)N(C)C(=O)/C(=C\[C@@H](C(Cl)(Cl)Cl)C)/N1C InChI=1S/C14H18Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h5,7-8,10H,6H2,1-4H3/b9-5+/t7-,8+,10+/m0/s1 455.95 BXGC0021219 (e,e)-2,6-dimethyl-3,5,7-octatrien-2-ol C10H16O HYBLHNGOEIJQDA-CDJQDVQCSA-N C=C/C(=C/C=C/C(O)(C)C)/C InChI=1S/C10H16O/c1-5-9(2)7-6-8-10(3,4)11/h5-8,11H,1H2,2-4H3/b8-6+,9-7+ (3E,5E)-2,6-dimethylocta-3,5,7-trien-2-ol 152.12 5363695 BXGC0021220 Phaseollidin C20H20O4 OFWYIUYVHYPQNX-JXFKEZNVSA-N CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O)C InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 (6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 324.14 119268 50311583 CHEMBL508534 BXGC0021221 bruceoside B C32H42O16 JMEAKUYWADWLJX-PKMWWCJOSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h6,13,15-16,18-21,23-26,28,33,36-40H,7-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+ 682.25 3000796 BXGC0021222 3-Methoxy-5-methylphenol C8H10O2 NOTCZLKDULMKBR-UHFFFAOYSA-N COc1cc(C)cc(c1)O InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3 3-methoxy-5-methylphenol 138.07 76674 CHEMBL3187650 BXGC0021223 Methyl 2-oxohexadecanoate C17H32O3 VWRCAQBZONAKSC-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)C(=O)OC InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20-2/h3-15H2,1-2H3 methyl 2-oxohexadecanoate 284.24 545549 BXGC0021224 PHASEOLOIDIN C14H18O9 MVFYXXNAFZRZAM-RGCYKPLRSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2CC(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-8-2-1-7(16)3-6(8)4-10(17)18/h1-3,9,11-16,19-21H,4-5H2,(H,17,18)/t9-,11-,12+,13-,14-/m1/s1 2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid 330.1 14104237 CHEMBL2235399 BXGC0021225 2'-hydroxymatteucinol C18H18O6 HQZOFVWMNZVZIG-AWEZNQCLSA-N COc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O InChI=1S/C18H18O6/c1-8-16(21)9(2)18-15(17(8)22)13(20)7-14(24-18)11-5-4-10(23-3)6-12(11)19/h4-6,14,19,21-22H,7H2,1-3H3/t14-/m0/s1 (2S)-5,7-dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one 330.11 160396 BXGC0021226 n.a C53H90O22 NODILNFGTFIURN-OFEUUGNKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3C[C@@H](O)[C@H]3[C@]2(C)CC[C@@H]3[C@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)7 1078.59 BXGC0021227 RA VII C41H50N6O9 MBQKTLYFUYNAPZ-FEZMQHRXSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)ccc3OC)O InChI=1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50) 770.36 3034401 CHEMBL289601 BXGC0021228 Chaohuoside A C45H56O23 FLAHBCCEDHEPGQ-WSLNNRMUSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C)OC(=O)C)O InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-34(55)32(53)30(51)27(15-46)64-43)14-25(50)29-31(52)41(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-45-36(57)42(37(18(3)60-45)61-20(5)48)68-44-35(56)33(54)40(62-21(6)49)28(65-44)16-59-19(4)47/h8-12,14,18,27-28,30,3 [(2R,3S,4R,5R,6S)-3-acetyloxy-6-[(2S,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxyox 964.32 6324913 BXGC0021229 cyanidin 3-O-glucoside C21H20O11 RKWHWFONKJEUEF-NPUISUJTSA-O OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)C(C([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16?,17-,18?,19?,21-/m1/s1 (2S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 450.12 44256715 BXGC0021230 viniferone A C15H14O8 KUJDOUXXVFFHCT-ITDIGPHOSA-N OC(=O)C[C@@H]1OC(=O)C=C1[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O InChI=1S/C15H14O8/c16-6-1-9(17)7-3-10(18)15(23-11(7)2-6)8-4-14(21)22-12(8)5-13(19)20/h1-2,4,10,12,15-18H,3,5H2,(H,19,20)/t10-,12-,15+/m0/s1 2-[(2S)-5-oxo-3-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-2H-furan-2-yl]acetic acid 322.07 101345907 BXGC0021231 n.a C30H48N2O3 LMWNQRKFRRFPBR-NASUIECBSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@H]1N=C(C=C(C)C)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h11,15,19,21-22,24-27H,9-10,12-14,16-17H2,1-8H3,(H,31,34)/t19-,21-,22-,24-,25-,26+,27-,29+,30-/m0/s1 484.37 BXGC0021232 n.a C22H34O4 DPBCVQQQIVNUMJ-LFAVWFGJSA-N CC(=O)OC[C@@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C22H34O4/c1-14(23)26-13-16-12-22-10-7-17-20(2,18(22)6-5-15(16)11-22)8-4-9-21(17,3)19(24)25/h15-18H,4-13H2,1-3H3,(H,24,25)/t15-,16+,17+,18+,20-,21-,22+/m1/s1 362.25 BXGC0021233 hirsutene C15H24 XEORYLRYWDQOAT-KYEXWDHISA-N C=C1CC[C@H]2[C@]1(C)[C@@H]1CC(C[C@@H]1C2)(C)C InChI=1S/C15H24/c1-10-5-6-12-7-11-8-14(2,3)9-13(11)15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m0/s1 (3aR,3bR,6aS,7aR)-3a,5,5-trimethyl-3-methylidene-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene 204.19 10442928 BXGC0021234 Quinazolinone C8H6N2O QMNUDYFKZYBWQX-UHFFFAOYSA-N Oc1ncnc2c1cccc2 InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11) 1H-quinazolin-4-one 146.05 135408753 JPZ 27504 CHEMBL266540 BXGC0021235 Isoguanosine C10H13N5O5 MIKUYHXYGGJMLM-UUOKFMHZSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(O)nc2N InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one 283.09 65085 82031 CHEMBL1688963 BXGC0021236 n.a C24H30O8 FABMONTXKNLDOB-QYJJYILVSA-N C/C=C(\C(=O)O[C@@H]1C/C(=C/[C@H](OC(=O)C)C/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/COC(=O)C)/C)/C InChI=1S/C24H30O8/c1-7-14(3)23(27)31-20-9-13(2)8-19(30-17(6)26)10-18(12-29-16(5)25)11-21-22(20)15(4)24(28)32-21/h7-8,11,19-22H,4,9-10,12H2,1-3,5-6H3/b13-8+,14-7-,18-11+/t19-,20+,21+,22+/m0/s1 446.19 BXGC0021237 (-)-Usnic Acid C18H16O7 WEYVVCKOOFYHRW-GOSISDBHSA-N CC(=O)C1=C(O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1 (9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one 344.09 442614 CHEMBL461903 BXGC0021238 CJ-07564 C10H20O2 PVYFCGRBIREQLL-DTWKUNHWSA-N CC[C@@H](COC(=O)[C@@H](CC)C)C InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1 [(2S)-2-methylbutyl] (2R)-2-methylbutanoate 172.15 12867343 BXGC0021239 Pseudoginsenoside F11 C42H72O14 OKZBCSRPGFBBBG-HBNUGNGRSA-N OC[C@H]1O[C@@H](OC2CC3(C)C(C4(C2C(C)(C)C(O)CC4)C)CC(C2C3(C)CCC2C2(C)CC[C@@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C42H72O14/c1-19-28(46)29(47)31(49)35(52-19)55-33-23(18-43)54-36(32(50)30(33)48)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20?,21?,22?,23+,24?,25 (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[3,12-dihydroxy-17-[(5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl 800.49 6325857 BXGC0021240 n.a C48H82O17 OUGUAJZGGCBKHO-BCGLSEQTSA-N OC[C@@H]1O[C@H](O[C@]([C@@H]2CC[C@@]3([C@H]2[C@@H](O)C[C@@H]2[C@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@H]2O[C@@H](CO[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)C)(CCC=C(C)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O17/c1-22(2)11-10-15-48(9,65-43-40(59)36(55)33(52)26(20-49)62-43)24-12-17-47(8)31(24)25(50)19-29-45(6)16-14-30(44(4,5)28(45)13-18-46(29,47)7)64-42-39(58)37(56)34(53)27(63-42)21-60-41-38(57)35(54)32(51)23(3)61-41/h11,23-43,49-59H,10,12-21H2, 930.56 BXGC0021241 Cedrene C15H24 IRAQOCYXUMOFCW-CXTNEJHOSA-N CC1=CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15+/m1/s1 204.19 12302594 BXGC0021242 n.a C27H34O5 JENJAVUBNFGCEZ-LJEVBZCTSA-N O[C@H]1C[C@@]2(O)C(C)(C)[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H](C)c1ccoc1C2)C)OC(=O)c1ccccc1 InChI=1S/C27H34O5/c1-16-18-11-13-31-21(18)14-19-23(16)20(28)15-27(30)25(2,3)22(10-12-26(19,27)4)32-24(29)17-8-6-5-7-9-17/h5-9,11,13,16,19-20,22-23,28,30H,10,12,14-15H2,1-4H3/t16-,19-,20-,22-,23-,26+,27+/m0/s1 438.24 BXGC0021243 Sandrapin B C36H46O14 OPNCNLNPCUFGKK-OFENYXJYSA-N COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]([C@H]2[C@]1(C)C(=O)[C@H]1[C@H](O)[C@@]3([C@@](O2)(C1=C)[C@H](OC(=O)C)C(=O)O[C@H]3c1ccoc1)C)OC(=O)C(CC)C InChI=1S/C36H46O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h12-13,15-16,21,23-24,26-30,41H,3,11,14H2,1-2,4-10H3/t16?,21-,23-,24-,26-,27-,2 702.29 101268502 BXGC0021244 3-ETHYLIDENE-1-METHYLCYCLOPENTENE C8H12 KNMRUIAIEAZNRY-UHFFFAOYSA-N CC=C1CCC(=C1)C InChI=1S/C8H12/c1-3-8-5-4-7(2)6-8/h3,6H,4-5H2,1-2H3 3-ethylidene-1-methylcyclopentene 108.09 44005 BXGC0021245 Dendronobilin G C15H26O3 FITSCFHGUVVJJV-YTFOTSKYSA-N OCC1=C[C@@H]2[C@H](CC1)[C@](C)(O)[C@H](C[C@H]2C(C)C)O InChI=1S/C15H26O3/c1-9(2)11-7-14(17)15(3,18)13-5-4-10(8-16)6-12(11)13/h6,9,11-14,16-18H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m0/s1 (1S,2S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol 254.19 24777882 BXGC0021246 hecogenin C27H42O4 QOLRLLFJMZLYQJ-UHFFFAOYSA-N CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1CC2=O)(C)CCC(C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3 430.31 3573 BXGC0021247 22-Tritetracontanone C43H86O ODSVXDFDFCXJDV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCC InChI=1S/C43H86O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(44)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3 tritetracontan-22-one 618.67 68959 BXGC0021248 Shogaol C17H24O3 OQWKEEOHDMUXEO-BQYQJAHWSA-N CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+ (E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one 276.17 5281794 CHEMBL25948 BXGC0021249 Yuanhuacin C37H44O10 CGSGRJNIABXQJQ-PUUZLYKASA-N CCCCC/C=C/C=C\C12OC3C(O1)(C(=C)C)C(C(C1(O2)C3C2OC2(C(C2(C1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1 InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15- 648.29 10077983 BXGC0021250 sappanol C16H16O6 MPGFEHZDABUJFR-JKSUJKDBSA-N Oc1ccc2c(c1)OC[C@]([C@H]2O)(O)Cc1ccc(c(c1)O)O InChI=1S/C16H16O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,15,17-21H,7-8H2/t15-,16+/m0/s1 (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol 304.09 13846649 CHEMBL477779 BXGC0021251 n.a C34H38N2O10 ACSFIAACPMCYMR-DANJKSSVSA-N COc1cc(cc(c1OC)OC)[C@@H]1[C@H](C(=O)N2CCC=CC2=O)[C@H]([C@H]1C(=O)N1CCC=CC1=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3/t27-,28-,29-,30- 634.25 BXGC0021252 n.a C24H24BrNO IAJYQHATSIOBSH-UHFFFAOYSA-N CN(CCOc1ccc(cc1)C(=C(c1ccccc1)Br)c1ccccc1)C InChI=1S/C24H24BrNO/c1-26(2)17-18-27-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25)21-11-7-4-8-12-21/h3-16H,17-18H2,1-2H3 2-[4-(2-bromo-1,2-diphenylethenyl)phenoxy]-N,N-dimethylethanamine 421.1 154094 BXGC0021253 n.a C42H70O14 PNTJFJBIKBSAOS-MEGPYVRRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@](CCC=C(C)C)(O)C)C)C=O)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C42H70O14/c1-21(2)9-8-13-41(7,52)22-10-14-40(6)29(22)23(46)17-27-39(40,5)15-11-26-38(3,4)28(12-16-42(26,27)20-45)55-37-35(33(50)31(48)25(19-44)54-37)56-36-34(51)32(49)30(47)24(18-43)53-36/h9,20,22-37,43-44,46-52H,8,10-19H2,1-7H3/t22-,23-,24-,25-, 798.48 BXGC0021254 1,2,3,9-Tetrahydropyrrolo[2,1-B]Quinazoline C11H12N2 WUFQLZTXIWKION-UHFFFAOYSA-N C1CC2=Nc3c(CN2C1)cccc3 InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline 172.1 442894 50289102 CHEMBL355821 BXGC0021255 4-[(3S)-8,8-Dimethyl-3,4-Dihydro-2H-Pyrano[2,3-F]Chromen-3-Yl]Benzene-1,3-Diol C20H20O4 LBQIJVLKGVZRIW-CYBMUJFWSA-N Oc1ccc(c(c1)O)[C@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m1/s1 4-[(3S)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol 324.14 44144325 113925 CHEMBL1360535 BXGC0021256 3-(but-1-enyl)-2,4,4-trimethylcyclohexan-1-ol C13H24O ORUJVSLPJOWGCM-VOTSOKGWSA-N CC/C=C/C1C(C)C(O)CCC1(C)C InChI=1S/C13H24O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h6-7,10-12,14H,5,8-9H2,1-4H3/b7-6+ 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohexan-1-ol 196.18 15715953 BXGC0021257 Methoxychelidonine C21H21NO6 FYMTWGUKLAVFLL-UHFFFAOYSA-N COc1c2c(CC(C3C2N(C)Cc2c3ccc3c2OCO3)O)cc2c1OCO2 InChI=1S/C21H21NO6/c1-22-7-12-11(3-4-14-19(12)27-8-25-14)17-13(23)5-10-6-15-20(28-9-26-15)21(24-2)16(10)18(17)22/h3-4,6,13,17-18,23H,5,7-9H2,1-2H3 383.14 5319417 BXGC0021258 Demethylglycyrol C20H16O6 ZHPPISIUKDGCPJ-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c1oc3c(c1c(=O)o2)ccc(c3)O)C InChI=1S/C20H16O6/c1-9(2)3-5-11-13(22)8-15-17(18(11)23)19-16(20(24)26-15)12-6-4-10(21)7-14(12)25-19/h3-4,6-8,21-23H,5H2,1-2H3 1,3,9-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one 352.09 102364137 BXGC0021259 Saringosterol C29H48O2 OPGVEUGCNGNPSX-SVSQYMGHSA-N C=CC(C(C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 428.37 14161394 CHEMBL252366 BXGC0021260 n.a C35H36N2O9 BJIDEXYWQKFHOB-QPRNYPETSA-N COc1c2OCOc2cc2c1[C@]1(O)C(=O)[C@@H]([C@H]([C@@]1(O2)c1ccc(cc1)OC)c1ccccc1)C(=O)N1CCC[C@@H]1N=C(C(C)C)O InChI=1S/C35H36N2O9/c1-19(2)32(39)36-25-11-8-16-37(25)33(40)26-27(20-9-6-5-7-10-20)35(21-12-14-22(42-3)15-13-21)34(41,31(26)38)28-23(46-35)17-24-29(30(28)43-4)45-18-44-24/h5-7,9-10,12-15,17,19,25-27,41H,8,11,16,18H2,1-4H3,(H,36,39)/t25-,26-,27-,34+,35+/m1 628.24 BXGC0021261 Thaliracebine C39H44N2O7 DNVRACCNTZAQFE-ACHIHNKUSA-N COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc1OCOc1c2OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC InChI=1S/C39H44N2O7/c1-40-15-13-26-20-34(43-4)35(44-5)21-29(26)31(40)18-25-9-12-33(42-3)36(19-25)48-27-10-7-24(8-11-27)17-32-30-22-37-39(47-23-46-37)38(45-6)28(30)14-16-41(32)2/h7-12,19-22,31-32H,13-18,23H2,1-6H3/t31-,32-/m0/s1 (5S)-5-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline 652.31 5321915 BXGC0021262 difengpiol B C20H30O7 XYLIIEXXYHZFME-UKSSEWCLSA-N OCCCc1cc2[C@H](CO)[C@H](Oc2c(c1)OC)[C@]1(O)CC[C@@H]([C@H](C1)O)OC InChI=1S/C20H30O7/c1-25-16-5-6-20(24,10-15(16)23)19-14(11-22)13-8-12(4-3-7-21)9-17(26-2)18(13)27-19/h8-9,14-16,19,21-24H,3-7,10-11H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1 (1S,3S,4S)-1-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxycyclohexane-1,3-diol 382.2 46834276 CHEMBL1097430 BXGC0021263 Syringin 4-glucoside C23H34O14 PGQISLLSNXMLSM-KGVBHMMXSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H34O14/c1-32-11-6-10(4-3-5-24)7-12(33-2)20(11)36-23-19(31)17(29)21(14(9-26)35-23)37-22-18(30)16(28)15(27)13(8-25)34-22/h3-4,6-7,13-19,21-31H,5,8-9H2,1-2H3/b4-3+/t13-,14-,15-,16+,17-,18-,19-,21-,22+,23+/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 534.19 10578229 CHEMBL466368 BXGC0021264 n.a C38H46O9 LJUARHDVFLLQMF-HFSVMMJMSA-N CC(=CCc1c2O[C@]34[C@@H](C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)[C@@H](O)[C@@H]1C[C@H]3C(O[C@@]4(C/C=C(/C(=O)O)\C)C1=O)(C)C)C InChI=1S/C38H46O9/c1-19(2)10-9-15-36(8)16-14-22-28(39)26-30(41)27-29(40)24-18-25-35(6,7)47-37(33(24)42,17-13-21(5)34(43)44)38(25,27)46-32(26)23(31(22)45-36)12-11-20(3)4/h10-11,13-14,16,24-25,27,29,39-40H,9,12,15,17-18H2,1-8H3,(H,43,44)/b21-13+/t24-,25-,27 646.31 BXGC0021265 Gf C11H14N2O3 JBCLFWXMTIKCCB-VIFPVBQESA-N NCC(=N[C@H](C(=O)O)Cc1ccccc1)O InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 (2S)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate 222.1 92953 50188491 CHEMBL299889 BXGC0021266 (3aS,4R,7aR)-4-Hydroxy-3a,4,5,7a-tetrahydroindan-7-carbaldehyde C10H14O2 CBXWAUXGOHHAIT-LPEHRKFASA-N O=CC1=CC[C@H]([C@@H]2[C@H]1CCC2)O InChI=1S/C10H14O2/c11-6-7-4-5-10(12)9-3-1-2-8(7)9/h4,6,8-10,12H,1-3,5H2/t8-,9-,10+/m0/s1 (3aR,7R,7aS)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde 166.1 11389600 BXGC0021267 n.a C82H56O52 QWKVPQOCGYJDNW-OGSJZYMGSA-N Oc1cc(C(=O)O[C@H]2[C@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@@H]3[C@@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1O)O)Oc1cc2C(=O)O[C@H]3[C@@H](O[C@H]4[C@H]([C@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1c1c(C InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)122-14-39-66(68-69(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)131-78(119)23-11-36(93)53(101)60(108)44(23)43-21(76(117)130-68)9-34(91)52(100)59(43)107)128-80(121)25-12-37(94)55(103)63(111)64(25)1 1872.17 BXGC0021268 Callystatin A C29H44O4 QPJTWGLLJWBDQW-KMMMXHTBSA-N CC[C@@H]([C@H]([C@@H](C(=O)[C@@H](/C=C(/C=C/C[C@H](/C=C(\C=C\[C@H]1CC=CC(=O)O1)/CC)C)\C)C)C)O)C InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1 (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one 456.32 5471086 CHEMBL200899 BXGC0021269 corytenchine C20H23NO4 ZMCOANUSZBGLSK-INIZCTEOSA-N COc1cc2CN3CCc4c([C@@H]3Cc2cc1O)cc(c(c4)OC)OC InChI=1S/C20H23NO4/c1-23-18-9-14-11-21-5-4-12-8-19(24-2)20(25-3)10-15(12)16(21)6-13(14)7-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m0/s1 (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol 341.16 46919623 BXGC0021270 Myrtucommulone H C41H58O10 BHCDLVJZEUNTHT-FYYLOGMGSA-N CCCCCC(=O)c1c(O)c(c(c(c1O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)CC(C)C InChI=1S/C41H58O10/c1-14-15-16-17-22(42)26-29(43)24(21(18-19(2)3)25-32(46)38(6,7)36(50)39(8,9)33(25)47)30(44)27(31(26)45)23(20(4)5)28-34(48)40(10,11)37(51)41(12,13)35(28)49/h19-21,23,43-46,48H,14-18H2,1-13H3/t21-,23-/m1/s1 4-[(1R)-1-[3-hexanoyl-2,4,6-trihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione 710.4 25058075 50114428 CHEMBL452106 BXGC0021271 Niazimin A C18H25NO8 VMTHKXYSTHHGCH-DXJAZKPLSA-N CCOC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)O InChI=1S/C18H25NO8/c1-4-24-18(23)19-9-12-5-7-13(8-6-12)27-17-15(22)14(21)16(10(2)25-17)26-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,23)/t10-,14-,15+,16-,17-/m0/s1 [(2S,3R,4S,5R,6S)-6-[4-[(ethoxycarbonylamino)methyl]phenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate 383.16 10339912 BXGC0021272 n.a C26H30O14 NQCMQJWGZPPSHR-SDVAXFJDSA-N COc1ccc(cc1)C(=O)C(=O)c1ccc(cc1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H30O14/c1-36-12-4-2-11(3-5-12)18(29)19(30)14-7-6-13(8-15(14)27)39-26-24(35)22(33)21(32)17(40-26)10-38-25-23(34)20(31)16(28)9-37-25/h2-8,16-17,20-28,31-35H,9-10H2,1H3/t16-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 566.16 BXGC0021273 1,5,15-trimethylmorindol C18H16O6 HEVJQUHAJKODII-UHFFFAOYSA-N COCc1ccc2c(c1OC)C(=O)c1c(C2=O)c(OC)c(cc1)O InChI=1S/C18H16O6/c1-22-8-9-4-5-10-13(17(9)23-2)15(20)11-6-7-12(19)18(24-3)14(11)16(10)21/h4-7,19H,8H2,1-3H3 2-hydroxy-1,5-dimethoxy-6-(methoxymethyl)anthracene-9,10-dione 328.09 16203753 CHEMBL227461 BXGC0021274 Dictamin C C29H40O7 KMDFPCWDDRBADG-MVTYCIPASA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@@]2([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)[C@H]1COC(=O)[C@@H](C1)O)C InChI=1S/C29H40O7/c1-16(30)35-23-14-22-26(2,3)36-24(32)10-12-28(22,5)21-9-11-27(4)18(7-8-20(27)29(21,23)6)17-13-19(31)25(33)34-15-17/h8,10,12,17-19,21-23,31H,7,9,11,13-15H2,1-6H3/t17-,18+,19-,21-,22+,23-,27+,28-,29+/m1/s1 [(1S,3bR,4R,5aR,10aR,10bR,12aS)-1-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate 500.28 102527310 BXGC0021275 n.a C17H24O2 NMLGVADSUHJQMO-SUMWQHHRSA-N CC(=O)OCC1=CCC(=CC1)[C@]1(C)CCC(=C)[C@@H]1C InChI=1S/C17H24O2/c1-12-9-10-17(4,13(12)2)16-7-5-15(6-8-16)11-19-14(3)18/h5,8,13H,1,6-7,9-11H2,2-4H3/t13-,17+/m0/s1 [4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]cyclohexa-1,4-dien-1-yl]methyl acetate 260.18 23426954 BXGC0021276 Ephemeranthoquinone C15H12O4 SBMILRCXQPFDME-UHFFFAOYSA-N COC1=CC(=O)C2=C(C1=O)CCc1c2ccc(c1)O InChI=1S/C15H12O4/c1-19-13-7-12(17)14-10-5-3-9(16)6-8(10)2-4-11(14)15(13)18/h3,5-7,16H,2,4H2,1H3 7-hydroxy-2-methoxy-9,10-dihydrophenanthrene-1,4-dione 256.07 10038025 CHEMBL472431 BXGC0021277 aculeoside B C57H88O27 YWDANXPOTPLHIH-IWCGVCDDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3OC(=O)C)OC(=O)C)COC(=O)C)O[C@@H]3C[C@H](O)CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]3([C@H]5C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)OC[C@@H](C[C@@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C) InChI=1S/C57H88O27/c1-21-13-37(81-51-44(69)42(67)40(65)33(17-58)77-51)57(73-19-21)22(2)38-32(84-57)16-31-29-10-9-27-14-28(63)15-36(56(27,8)30(29)11-12-55(31,38)7)80-54-50(49(76-26(6)62)47(75-25(5)61)35(79-54)20-72-24(4)60)83-53-46(71)48(39(64)23(3)74-53)8 1204.55 154169 CHEMBL504592 BXGC0021278 Foeniculin C14H18O JGELFJUQMIUNOO-SNAWJCMRSA-N C/C=C/c1ccc(cc1)OCC=C(C)C InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4-10H,11H2,1-3H3/b5-4+ 1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene 202.14 5316879 BXGC0021279 n.a C22H16O9 PGJFWTULZXINTJ-GHTZIAJQSA-N OC[C@@H]1Oc2c([C@H]1Oc1ccc3c(c1O)c1ccc(cc1oc3=O)O)cc(c(c2)O)O InChI=1S/C22H16O9/c23-8-18-21(12-6-13(25)14(26)7-17(12)29-18)30-15-4-3-11-19(20(15)27)10-2-1-9(24)5-16(10)31-22(11)28/h1-7,18,21,23-27H,8H2/t18-,21+/m0/s1 424.08 BXGC0021280 n.a C56H100O7 RNZBTDCPEXSVQV-CYZVRBIRSA-N CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@]3(C)CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1(C)C)C InChI=1S/C56H100O7/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-48(58)63-51-45(39-57)61-52(50(60)49(51)59)62-47-35-36-54(7)43-34-38-55(8)42(41(4)29-27-28-40(2)3)33-37-56(55,9)44(43)31-32-46(54)53(47,5)6/h32,40-45,47,49-52,57,59-60H,10-31,33-39 884.75 BXGC0021281 Conimine C22H36N2 SHCHXCXYUPHKHW-QLPKIABKSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](NC2)C)C1)C InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,14,16-20,23-24H,5-13H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1 328.29 101686 BXGC0021282 baptifoline C15H20N2O2 AOOCSKCGZYCEJX-CXHDDBMJSA-N O[C@H]1CCN2[C@H](C1)C1CC(C2)c2n(C1)c(=O)ccc2 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10?,11?,12-,14+/m0/s1 260.15 118701431 BXGC0021283 Isobavachin C20H20O4 KYFBXCHUXFKMGQ-IBGZPJMESA-N CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O)C InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 324.14 193679 CHEMBL491534 BXGC0021284 n.a C31H52O2 ONNNLYSDSXGHFE-ACKDONJPSA-N OC[C@H](C(=C)CC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H52O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-26,32-33H,1,8-19H2,2-7H3/t21-,22+,23+,24+,25+,26-,28+,29-,30+,31-/m0/s1 456.4 BXGC0021285 n.a C28H48O CPTCHGRDJMOIJZ-HJQQVSFMSA-N CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC=C(C2)O)C)C)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h13,18-21,23-26,29H,7-12,14-17H2,1-6H3/t19-,20-,21-,23+,24-,25+,26+,27+,28-/m1/s1 (5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 99565629 BXGC0021286 n.a C15H26O3 FIFOXQSFMIBNQJ-BBZRCZKMSA-N CC([C@@]12CC[C@@]([C@@H]3[C@@H]([C@H]2O1)[C@](C)(O)CC3)(C)O)C InChI=1S/C15H26O3/c1-9(2)15-8-7-13(3,16)10-5-6-14(4,17)11(10)12(15)18-15/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14+,15+/m0/s1 254.19 BXGC0021287 n.a C53H86O22 ZLIROJWQOROKCU-NDOVKRQUSA-N OC[C@@H]1O[C@H](OC[C@]2(C)[C@H](O)CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(CC2)(C)C)C(=O)O)C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O)O) InChI=1S/C53H86O22/c1-23-32(58)35(61)42(75-43-37(63)33(59)26(56)21-68-43)46(70-23)74-41-34(60)27(19-54)71-45(39(41)65)73-40-28(20-55)72-44(38(64)36(40)62)69-22-50(5)29-10-13-52(7)30(49(29,4)12-11-31(50)57)9-8-24-25-18-48(2,3)14-16-53(25,47(66)67)17-15-51( 1074.56 BXGC0021288 n.a C30H50O YEVQBJVJPQFPNE-LBVVFKSTSA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)[C@@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-23,25H,9-18H2,1-8H3/t19-,20+,21+,22+,23-,25-,27-,28+,29-,30-/m1/s1 426.39 BXGC0021289 CYCLODODECATRIENE C12H18 STFWPHPXWOGRGD-REMNRXKDSA-N C\1=C\CC/C=C\C/C=C\CCC1 InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,5,7-8,10H,3-4,6,9,11-12H2/b2-1-,7-5-,10-8- (1Z,4Z,8Z)-cyclododeca-1,4,8-triene 162.14 5367375 BXGC0021290 Prenylterphenyllin C C25H26O6 MSCQYWSENVKIPX-UHFFFAOYSA-N COc1cc(c2ccc(cc2)O)c(c(c1c1cc(O)c(c(c1)CC=C(C)C)O)O)OC InChI=1S/C25H26O6/c1-14(2)5-6-16-11-17(12-20(27)23(16)28)22-21(30-3)13-19(25(31-4)24(22)29)15-7-9-18(26)10-8-15/h5,7-13,26-29H,6H2,1-4H3 5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol 422.17 53354805 CHEMBL1795460 BXGC0021291 n.a C42H72O14 LTJZMSTVPKBWKB-HGZKDYFJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-14-41(7)28(21)22(45)16-27-39(5)17-23(46)35(38(3,4)26(39)12-15-40(27,41)6)56-37-34(32(50)30(48)25(19-44)54-37)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23+,24+,25+,26-, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6 800.49 76335475 CHEMBL3099605 BXGC0021292 1-(6-Methoxy-1-naphthyl)ethan-1-one C13H12O2 WMGUVQVDQWMMBL-UHFFFAOYSA-N COc1ccc2c(c1)cccc2C(=O)C InChI=1S/C13H12O2/c1-9(14)12-5-3-4-10-8-11(15-2)6-7-13(10)12/h3-8H,1-2H3 1-(6-methoxynaphthalen-1-yl)ethanone 200.08 93967 BXGC0021293 1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol C17H20O6 DFUOJBWSSSODTR-YVEFUNNKSA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)OC)O InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m0/s1 (1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol 320.13 11290161 CHEMBL407339 BXGC0021294 n.a C15H20O4 WMVRNUCMFRNMFV-JGHPKWLMSA-N C/C/1=C\[C@H](O)[C@@H]2[C@H](C[C@]3([C@@H](CC1)O3)C)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-5-12-15(3,19-12)7-11-13(10(16)6-8)9(2)14(17)18-11/h6,10-13,16H,2,4-5,7H2,1,3H3/b8-6+/t10-,11-,12+,13+,15-/m0/s1 264.14 BXGC0021295 Yadanzioside H C32H46O16 DYJYHQPMHVMJIS-DXMXMRDXSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)CC(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H46O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h7,11,13-16,18-26,28,33,35-40H,6,8-10H2,1-5H3/t13-,14-,15+,16+,18+,19-,20+,21+,22+ 686.28 101659162 BXGC0021296 swertiapunimarin C22H32O14 LILOLDYAQAFVGN-DFOQSZTGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C4[C@H]([C@H]3C=C)CCOC4=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H32O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2,6,8-9,11-18,20-29H,1,3-5,7H2/t8-,9+,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1 (3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one 520.18 192515 BXGC0021297 (1S)-1alpha-(beta-D-Glucopyranosyloxy)-6alpha,7-dihydroxy-7beta-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic acid C16H24O11 WAXHVHOTAZULHY-UKJXUXBJSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O11/c1-16(24)8(18)2-5-6(13(22)23)4-25-14(9(5)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4-5,7-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t5-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1 (1S,4aS,6S,7R,7aS)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 392.13 72709988 BXGC0021298 Fissistigamide A C19H18N2O4 NFDWMFVVPNWGJW-CQSZACIVSA-N COc1ccc2=C3C4=C(OCO4)CC4=C3[C@@H](C=c2c1)N(CC4)C(=N)O InChI=1S/C19H18N2O4/c1-23-12-2-3-13-11(6-12)7-14-16-10(4-5-21(14)19(20)22)8-15-18(17(13)16)25-9-24-15/h2-3,6-7,14H,4-5,8-9H2,1H3,(H2,20,22)/t14-/m1/s1 338.13 102195029 BXGC0021299 n.a C29H50O YSKVBPGQYRAUQO-ICVIGJQHSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1C2=CC[C@H]2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28+,29-/m1/s1 414.39 BXGC0021300 fucosterol C29H48O OSELKOCHBMDKEJ-VFZHZRQBSA-N C/C=C(\C(C)C)/CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20?,23-,24?,25?,26?,27?,28?,29?/m0/s1 (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 6432178 BXGC0021301 2-(4-Hydroxyphenyl)-5-hydroxy-6-[6-O-[2-O-(3,5-dimethoxy-4-hydroxycinnamoyl)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]-7-(3,5-dimethoxy-4-hydroxycinnamoyloxy)-4H-1-benzopyran-4-one C49H50O23 PCNQRAQGLJYIGH-UCQAEWAZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)c2c(OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C49H50O23/c1-63-29-13-21(14-30(64-2)39(29)55)5-11-35(53)69-28-18-27-37(25(52)17-26(68-27)23-7-9-24(51)10-8-23)43(59)38(28)47-46(62)44(60)42(58)34(70-47)20-67-49-48(45(61)41(57)33(19-50)71-49)72-36(54)12-6-22-15-31(65-3)40(56)32(16-22)66-4/h5-18,3 [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxy 1006.27 11787982 BXGC0021302 Mudanpioside A C31H34O13 VVGAQVZLAQTOFF-DYMNNOMASA-N COc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H34O13/c1-28-14-30(37)20-12-31(28,29(20,27(43-28)44-30)15-40-25(36)16-6-4-3-5-7-16)42-26-23(34)22(33)21(32)19(41-26)13-39-24(35)17-8-10-18(38-2)11-9-17/h3-11,19-23,26-27,32-34,37H,12-15H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m1/s 614.2 21631101 BXGC0021303 glycolic acid C2H4O3 AEMRFAOFKBGASW-UHFFFAOYSA-M [O-]C(=O)CO InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1 2-hydroxyacetate 75.01 5460308 BXGC0021304 Abbeokutone C20H32O3 MPDUJZZNNBJFAB-IPWGKGBGSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19+,20+/m1/s1 320.24 23872027 BXGC0021305 n.a C22H26O5 QBTFMURMTWNANN-ZCCHDVMBSA-N CCO[C@H]([C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C)c1ccc2c(c1)OCO2 InChI=1S/C22H26O5/c1-4-23-22(17-6-8-19-21(11-17)27-13-25-19)15(3)14(2)9-16-5-7-18-20(10-16)26-12-24-18/h5-8,10-11,14-15,22H,4,9,12-13H2,1-3H3/t14-,15+,22-/m1/s1 5-[(1R,2S,3R)-4-(1,3-benzodioxol-5-yl)-1-ethoxy-2,3-dimethylbutyl]-1,3-benzodioxole 370.18 24939236 CHEMBL259667 BXGC0021306 Dihydroguaiaretic Acid C20H26O4 ADFOLUXMYYCTRR-UHFFFAOYSA-N COc1cc(ccc1O)CC(C(Cc1ccc(c(c1)OC)O)C)C InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol 330.18 161924 50030892 CHEMBL1976696 BXGC0021307 Viniferone C C15H14O8 KUJDOUXXVFFHCT-IXPVHAAZSA-N OC(=O)C[C@H]1OC(=O)C=C1[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O InChI=1S/C15H14O8/c16-6-1-9(17)7-3-10(18)15(23-11(7)2-6)8-4-14(21)22-12(8)5-13(19)20/h1-2,4,10,12,15-18H,3,5H2,(H,19,20)/t10-,12-,15-/m1/s1 2-[(2R)-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-2H-furan-2-yl]acetic acid 322.07 101345909 BXGC0021308 neoline C24H39NO6 XRARAKHBJHWUHW-UOTHLXQUSA-N COC[C@]12CCC(C34[C@@H]2C(OC)[C@@H]([C@@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@H](C2O)[C@H](C1)OC)O)O InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13+,14-,15?,16+,17-,18?,19?,20+,21-,22-,23+,24?/m0/s1 437.28 54608647 BXGC0021309 6-[(Z)-12-Heptadecenyl]salicylic acid C24H38O3 KFSFAHOBWUACJO-WAYWQWQTSA-N CCCC/C=C\CCCCCCCCCCCc1cccc(c1C(=O)O)O InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h5-6,17,19-20,25H,2-4,7-16,18H2,1H3,(H,26,27)/b6-5- 2-[(Z)-heptadec-12-enyl]-6-hydroxybenzoic acid 374.28 92036223 BXGC0021310 syringaresinol C22H26O8 KOWMJRJXZMEZLD-VGBAVMOLSA-N COc1cc(cc(c1O)OC)C1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22?/m0/s1 4-[(3S,3aR,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol 418.16 332426 BXGC0021311 Lindestrene C15H18O BZQURGSQMBBPRU-AWKYBWMHSA-N C=C1CC=C[C@]2(C1Cc1c(C2)occ1C)C InChI=1S/C15H18O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h4,6,9,13H,1,5,7-8H2,2-3H3/t13?,15-/m1/s1 (8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran 214.14 5319038 BXGC0021312 2'-O-acetylactein C39H58O12 KWPBPWVYOWXHER-KBHPJZKOSA-N CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)C[C@@H](OC(=O)C)[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)C[C@@]2(O1)O[C@@H]([C@@]1([C@H]2O1)C)O)C InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-22-14-34(6)24-10-9-23-33(4,5)25(48-30-29(47-20(3)41)28(43)21(42)16-45-30)11-12-37(23)17-38(24,37)15-26(46-19(2)40)35(34,7)27(18)22/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21-,22+,23+,24+,25+,26-,27+,2 718.39 21592425 BXGC0021313 Rhizironic acid C10H12O4 BMRVNZZVDSVOQG-UHFFFAOYSA-N COc1cc(C)c(c(c1C)O)C(=O)O InChI=1S/C10H12O4/c1-5-4-7(14-3)6(2)9(11)8(5)10(12)13/h4,11H,1-3H3,(H,12,13) 2-hydroxy-4-methoxy-3,6-dimethylbenzoic acid 196.07 3083580 CHEMBL2227774 BXGC0021314 n.a C10H18O3 IRUIGQKPFNFHOD-IFWDQZPZSA-N OC/C=C(/C/C=C/[C@](CO)(O)C)\C InChI=1S/C10H18O3/c1-9(5-7-11)4-3-6-10(2,13)8-12/h3,5-6,11-13H,4,7-8H2,1-2H3/b6-3+,9-5+/t10-/m1/s1 186.13 BXGC0021315 Laevigatin A C34H26O23 IJUHAPKWLZACFS-FEGNPHFYSA-N OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O InChI=1S/C34H26O23/c35-6-16-23(44)28-29(56-33(52)9-4-13(38)21(42)25(46)18(9)17-8(32(51)55-28)3-12(37)20(41)24(17)45)34(54-16)57-31(50)7-1-11(36)19(40)15(2-7)53-27-10(30(48)49)5-14(39)22(43)26(27)47/h1-5,16,23,28-29,34-47H,6H2,(H,48,49)/t16-,23-,28+,29-,34 802.09 14374737 BXGC0021316 Papyriogenin B C30H42O4 LQDXXKMHFSMXHG-CJBFYXBYSA-N OC(=O)[C@]12CC[C@@]3(C(=CC=C4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(C(=O)C1)(C)C)C InChI=1S/C30H42O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,19-20H,10-17H2,1-7H3,(H,33,34)/t19-,20-,27-,28+,29+,30+/m0/s1 (4aR,6aR,6bS,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7,8,8a,11,12,14b-decahydropicene-4a-carboxylic acid 466.31 101967007 BXGC0021317 14-anisoylaconine C33H47NO11 OKZRRYTYGSMPAD-GQPWXMLZSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C33H47NO11/c1-7-34-14-30(15-40-2)19(35)12-20(42-4)32-18-13-31(38)27(45-29(37)16-8-10-17(41-3)11-9-16)21(18)33(39,26(36)28(31)44-6)22(25(32)34)23(43-5)24(30)32/h8-11,18-28,35-36,38-39H,7,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,3 633.31 101601320 BXGC0021318 n.a C38H50O6 WBBLTYZSPRMLOP-QHHXVQFASA-N C/C(=C\C[C@@]12C[C@H](CC=C(C)C)C([C@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)/CCC=C(C)C InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)18-19-37-22-28(15-13-24(3)4)36(8,9)38(35(37)44,20-17-25(5)6)34(43)31(33(37)42)32(41)27-14-16-29(39)30(40)21-27/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/b26-18+/t28-,37+,38-/m0/s1 602.36 CHEMBL3120621 BXGC0021319 20(S)-Ginsenoside Rg2 C42H72O13 AGBCLJAHARWNLA-GGBIZLPOSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27 (2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6 784.5 12912322 50317543 CHEMBL1095005 BXGC0021320 Paspaline C28H39NO2 WLAIEIMDXUAGPY-HSECPPETSA-N CC([C@@H]1CC[C@@]2([C@@H](O1)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)C)(O)C InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1 421.3 115028 CHEMBL2408947 BXGC0021321 yemuoside YM(10) C58H92O25 UPROOJBJZLZCGS-CHTHVDMYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(=C)C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H] InChI=1S/C58H92O25/c1-23-11-16-58(53(73)83-51-44(71)40(67)37(64)30(79-51)22-75-48-45(72)41(68)46(29(20-59)78-48)81-49-42(69)38(65)34(61)24(2)76-49)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)80-52-47(36(63)28(60)21-74-52) [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R, 1188.59 195123 CHEMBL3890430 BXGC0021322 Geddic acid C34H68O2 UTGPYHWDXYRYGT-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36) tetratriacontanoic acid 508.52 94485 BXGC0021323 moluccensin J C29H34O9 LSBZEHLCUALPOF-GBPDNJNKSA-N COC(=O)C[C@H]1[C@]2(C)C[C@]3([C@]1(C)[C@H]1CC[C@@]4(C(=C1C(=O)[C@H]3[C@H]2OC(=O)C)CC(=O)O[C@H]4c1ccoc1)C)O InChI=1S/C29H34O9/c1-14(30)37-25-22-23(33)21-16(28(4)18(11-19(31)35-5)27(25,3)13-29(22,28)34)6-8-26(2)17(21)10-20(32)38-24(26)15-7-9-36-12-15/h7,9,12,16,18,22,24-25,34H,6,8,10-11,13H2,1-5H3/t16-,18-,22-,24-,25+,26+,27-,28+,29-/m0/s1 526.22 46184329 CHEMBL1087404 BXGC0021324 n.a C16H24O10 XIMYPIWCALSSQZ-QWIQOESASA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)19)15(9(20)5-17)26-16-14(23)13(22)12(21)11(6-18)25-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11-,12-,13+,14-,15-,16+/m1/s1 376.14 BXGC0021325 Scorzoneroside A C53H86O24 GLDNTNLVJDTUEO-ZHWUXZEVSA-N OC[C@H]1O[C@@H](OCC(C(C(COC(=O)[C@@]2(C)CC[C@]3(C(=C4C=CC5[C@@]([C@@]4(C[C@H]3O)C)(C)CCC3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C2)CO)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H86O24/c1-23-34(61)43(77-45-41(68)39(66)37(64)29(18-55)75-45)42(69)46(73-23)76-33-10-11-49(3)30(50(33,4)21-56)9-12-51(5)31(49)8-7-24-25-15-48(2,13-14-53(25,22-57)32(60)16-52(24,51)6)47(70)72-20-27(59)35(62)26(58)19-71-44-40(67)38(65)36(63)28(1 [2,3,4-trihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl] (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hyd 1106.55 11968927 BXGC0021326 n.a C36H32O15 QAYDNOZSJGIPSH-BFVFCVPPSA-N OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c(Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)c(c(c1O)C(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+/t23-,25-,29-,33+,34-, 704.17 BXGC0021327 n.a C22H26O9 BILSMHBWRCOPGJ-ICUJYLCSSA-N CC(=O)O[C@H]1C[C@@H]2C(=C)[C@@H](O[C@H]2[C@@]2(O[C@]3([C@]41C(=O)O[C@H]1[C@@H]4[C@@H]3[C@](C1)(C)O)C=C2C)O)O InChI=1S/C22H26O9/c1-8-6-20-15-14-12(7-19(15,4)26)29-18(25)21(14,20)13(28-10(3)23)5-11-9(2)17(24)30-16(11)22(8,27)31-20/h6,11-17,24,26-27H,2,5,7H2,1,3-4H3/t11-,12-,13+,14-,15-,16-,17-,19-,20-,21+,22-/m1/s1 434.16 BXGC0021328 n.a C15H20O3 LPEDNRNKVNWFPU-SNAWJCMRSA-N COc1ccc(cc1)/C=C/COC(=O)CC(C)C InChI=1S/C15H20O3/c1-12(2)11-15(16)18-10-4-5-13-6-8-14(17-3)9-7-13/h4-9,12H,10-11H2,1-3H3/b5-4+ 248.14 BXGC0021329 Verimol F C17H20O3 NHUSVJTYMHDUAP-LBPRGKRZSA-N COc1ccc(cc1)C(c1ccc(cc1)OC)[C@@H](O)C InChI=1S/C17H20O3/c1-12(18)17(13-4-8-15(19-2)9-5-13)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3/t12-/m0/s1 (2S)-1,1-bis(4-methoxyphenyl)propan-2-ol 272.14 10683611 BXGC0021330 Phillyrin C27H34O11 ZTIZEXUIEBLYBL-UHFFFAOYSA-N OCC1OC(Oc2ccc(c(c2)OC)C2OCC3C2COC3c2ccc(c(c2)OC)OC)C(C(C1O)O)O InChI=1S/C27H34O11/c1-32-18-7-4-13(8-20(18)34-3)25-16-11-36-26(17(16)12-35-25)15-6-5-14(9-19(15)33-2)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,16-17,21-31H,10-12H2,1-3H3 2-[4-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 534.21 53395135 BXGC0021331 2-Methoxyjuglone C11H8O4 GATGZQSBJAZYRT-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)cccc2O InChI=1S/C11H8O4/c1-15-9-5-8(13)10-6(11(9)14)3-2-4-7(10)12/h2-5,12H,1H3 5-hydroxy-2-methoxynaphthalene-1,4-dione 204.04 10104346 CHEMBL480099 BXGC0021332 orthosiphonone C C29H36O9 HJGHLDCCNKXCAO-SKLQCFIISA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](C1(C)C)O InChI=1S/C29H36O9/c1-7-27(5)14-17(31)21-28(6)18(13-19(37-15(2)30)29(21,36)25(27)35)26(3,4)22(32)20(23(28)33)38-24(34)16-11-9-8-10-12-16/h7-12,18-23,32-33,36H,1,13-14H2,2-6H3/t18-,19+,20-,21+,22+,23-,27-,28-,29-/m0/s1 [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-9-acetyloxy-7-ethenyl-2,4,8a-trihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-3-yl] benzoate 528.24 11226314 CHEMBL464115 BXGC0021333 physalin B C28H30O9 HVTFEHJSUSPQBK-PUDYPEDTSA-N O=C1O[C@@H]2CC3([C@H]1COC14C(=O)[C@@H]3C3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23?,24-,25-,26+,27?,28?/m0/s1 510.19 497178 BXGC0021334 3-(2-O,3-O,6-O-Trigalloyl-beta-D-glucopyranosyl)-2,3',4,4',6-pentahydroxybenzophenone C40H32O23 KBVKYXGJABWIOL-AITSTBGFSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O InChI=1S/C40H32O23/c41-16-2-1-12(3-17(16)42)29(51)27-18(43)10-19(44)28(34(27)56)35-37(63-40(59)15-8-24(49)32(54)25(50)9-15)36(62-39(58)14-6-22(47)31(53)23(48)7-14)33(55)26(61-35)11-60-38(57)13-4-20(45)30(52)21(46)5-13/h1-10,26,33,35-37,41-50,52-56H,11H2/t [(2R,3R,4S,5S,6S)-6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 880.13 101352486 BXGC0021335 1,6-Bis(4-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol C29H26O5 ZDIPZSHKEZTSRZ-UHFFFAOYSA-N COc1cc(O)c(c2c1c1cc(Cc3ccc(cc3)O)c(cc1CC2)O)Cc1ccc(cc1)O InChI=1S/C29H26O5/c1-34-28-16-27(33)25(13-18-4-9-22(31)10-5-18)23-11-6-19-15-26(32)20(14-24(19)29(23)28)12-17-2-7-21(30)8-3-17/h2-5,7-10,14-16,30-33H,6,11-13H2,1H3 1,6-bis[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 454.18 14630663 BXGC0021336 3beta-(2-O,3-O-Di-alpha-L-rhamnopyranosyl-6-oxo-6-O-methyl-beta-D-glucopyranosyloxy)-20,21beta-dihydroxylupane-28-oic acid gamma-lactone C49H78O18 YZXWSBRWYZQJGX-CBWWIGPDSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]24[C@@H]3[C@@H]([C@H](C2)OC4=O)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C49H78O18/c1-20-29(50)31(52)33(54)40(61-20)65-36-35(56)37(39(57)60-10)66-42(38(36)67-41-34(55)32(53)30(51)21(2)62-41)64-26-14-15-46(7)24(44(26,3)4)13-16-48(9)25(46)12-11-22-27-28(45(5,6)59)23-19-49(27,43(58)63-23)18-17-47(22,48)8/h20-38,40-42,50- 954.52 101572208 BXGC0021337 Serratol C20H34O ZVWXZFYWLABNOW-DFCKSCQKSA-N C/C/1=C/C[C@@](O)(CC/C(=C\CC/C(=C/CC1)/C)/C)C(C)C InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12-,19-11-/t20-/m1/s1 (1S,3Z,7E,11Z)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol 290.26 86577759 BXGC0021338 hydroxyachillin C15H18O4 YMUOZXZDDBRJEP-XUNJKSNWSA-N O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1 (3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione 262.12 6713966 CHEMBL1623213 BXGC0021339 n.a C19H24O9 MPQORNIUTLCOCZ-GCJYRNIXSA-N O=C1C=C([C@@H](O1)[C@@]1(C)C[C@@H]2[C@@]34[C@@H]1[C@@H](O)[C@H](O)[C@]([C@]4(O)[C@H](C(=O)O2)O)(OC3)C)C InChI=1S/C19H24O9/c1-7-4-9(20)28-14(7)16(2)5-8-18-6-26-17(3,12(22)10(21)11(16)18)19(18,25)13(23)15(24)27-8/h4,8,10-14,21-23,25H,5-6H2,1-3H3/t8-,10-,11-,12+,13+,14-,16+,17-,18-,19-/m1/s1 396.14 21769824 BXGC0021340 2'-Hydroxy-5'-methoxyacetophenone C9H10O3 MLIBGOFSXXWRIY-UHFFFAOYSA-N COc1ccc(c(c1)C(=O)C)O InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3 1-(2-hydroxy-5-methoxyphenyl)ethanone 166.06 69714 BXGC0021341 eurylene C34H58O8 UEWPQEARKYIFFJ-ANMVGWMBSA-N CC(=O)O[C@H]([C@@]1(C)CC[C@@H](O1)[C@](CCC=C(C)C)(O)C)CC[C@H]([C@]1(C)CC[C@@H](O1)[C@](CCC=C(C)C)(O)C)OC(=O)C InChI=1S/C34H58O8/c1-23(2)13-11-19-31(7,37)27-17-21-33(9,41-27)29(39-25(5)35)15-16-30(40-26(6)36)34(10)22-18-28(42-34)32(8,38)20-12-14-24(3)4/h13-14,27-30,37-38H,11-12,15-22H2,1-10H3/t27-,28-,29-,30+,31+,32+,33+,34-/m1/s1 [(1S,4R)-4-acetyloxy-1-[(2R,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]butyl] acetate 594.41 179304 CHEMBL64581 BXGC0021342 CJUQCEZPMNQPIV-CGRSDTJUSA-N C8H16O6 CJUQCEZPMNQPIV-CGRSDTJUSA-N COC[C@@H]1OC(O)[C@H]([C@H]([C@H]1O)O)OC InChI=1S/C8H16O6/c1-12-3-4-5(9)6(10)7(13-2)8(11)14-4/h4-11H,3H2,1-2H3/t4-,5-,6-,7-,8?/m0/s1 (3S,4S,5R,6S)-3-methoxy-6-(methoxymethyl)oxane-2,4,5-triol 208.09 91699070 BXGC0021343 Epidihydroquinidine C20H26N2O2 LJOQGZACKSYWCH-DMHQBCLBSA-N CC[C@H]1CN2CCC1C[C@@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14?,19+,20+/m0/s1 (R)-[(2R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol 326.2 45479755 CHEMBL2355802 BXGC0021344 n.a C28H32O6 SSBHLVYWWRGJOH-BGLHXEQJSA-N CC(=CC[C@@]12OC([C@H]3[C@@H]1C=C1[C@@](C2=O)(C3)Oc2c(C1=O)c(O)cc1c2C(C)(C)[C@H](O1)C)(C)C)C InChI=1S/C28H32O6/c1-13(2)8-9-27-15-10-16-22(30)20-18(29)11-19-21(25(4,5)14(3)32-19)23(20)33-28(16,24(27)31)12-17(15)26(6,7)34-27/h8,10-11,14-15,17,29H,9,12H2,1-7H3/t14-,15+,17-,27-,28-/m1/s1 464.22 BXGC0021345 araboglycyrrhizin C41H62O14 DTMJARJUCFBMFR-UHFFFAOYSA-N O=C1C=C2C3CC(C)(CCC3(C)CCC2(C2(C1C1(C)CCC(C(C1CC2)(C)C)OC1OC(C(=O)O)C(C(C1OC1OCC(C(C1O)O)O)O)O)C)C)C(=O)O InChI=1S/C41H62O14/c1-36(2)23-8-11-41(7)31(21(42)16-19-20-17-38(4,35(50)51)13-12-37(20,3)14-15-40(19,41)6)39(23,5)10-9-24(36)53-34-30(27(46)26(45)29(54-34)32(48)49)55-33-28(47)25(44)22(43)18-52-33/h16,20,22-31,33-34,43-47H,8-15,17-18H2,1-7H3,(H,48,49)(H,5 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid 778.41 195342 BXGC0021346 n.a C22H31NO3 CBOSLVQFGANWTL-SNJFPBPUSA-N CCN1C[C@]2(C)CC[C@@H]([C@@]34[C@@H]1[C@@H](C[C@@H]23)[C@]12[C@H]4CC(=O)C(C1)C(=C)[C@H]2O)O InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13-,15+,16-,17+,18+,19-,20+,21+,22-/m1/s1 357.23 BXGC0021347 bacopaside IV C41H66O13 YMACEWFCLOFSBZ-ATWREIRWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-20(2)14-21-15-39(7,48)33-22-8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,6)40(22)18-41(33,54-21)50-19-40)52-34-31(47)32(23(43)17-49-34)53-35-30(46)29(45)28(44)24(16-42)51-35/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22+,23-,24+,25-,2 766.45 10865594 BXGC0021348 Nicotinyl Alcohol C6H7NO MVQVNTPHUGQQHK-UHFFFAOYSA-N OCc1cccnc1 InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 pyridin-3-ylmethanol 109.05 7510 PYF CHEMBL1235535 BXGC0021349 threo-1-C-Syringylglycerol C11H16O6 GIZSHQYTTBQKOQ-GMSGAONNSA-N OC[C@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)O InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10-/m1/s1 (1R,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol 244.09 14237630 CHEMBL3400304 BXGC0021350 1,2,4,6-tetragalloylglucose C34H28O22 YXZYFHXWEOAXLF-UGAZNADUSA-N O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27+,28-,29-,34+/m1/s1 [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 788.11 11297287 CHEMBL449495 BXGC0021351 n.a C13H16O7 OLAJHZSASFEBCD-RSABJPLESA-N OC[C@H]([C@@H]1O[C@@H](C(=O)/C/1=C\c1ccc(o1)CO)OC)O InChI=1S/C13H16O7/c1-18-13-11(17)9(12(20-13)10(16)6-15)4-7-2-3-8(5-14)19-7/h2-4,10,12-16H,5-6H2,1H3/b9-4+/t10-,12-,13+/m1/s1 284.09 BXGC0021352 Pterolinus L C17H16O6 LHLLBACWHOWRGG-HWKANZROSA-N COc1ccc(cc1O)C(=O)/C=C/c1cc(O)c(cc1O)OC InChI=1S/C17H16O6/c1-22-16-6-4-10(7-14(16)20)12(18)5-3-11-8-15(21)17(23-2)9-13(11)19/h3-9,19-21H,1-2H3/b5-3+ (E)-3-(2,5-dihydroxy-4-methoxyphenyl)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one 316.09 53388318 CHEMBL1829657 BXGC0021353 2,4-Dimethylpent-2-enal C7H12O SXMYOGGQDRXLAN-DAXSKMNVSA-N O=C/C(=C\C(C)C)/C InChI=1S/C7H12O/c1-6(2)4-7(3)5-8/h4-6H,1-3H3/b7-4- (Z)-2,4-dimethylpent-2-enal 112.09 10887860 BXGC0021354 n.a C20H21NO5 FSMUFRLDCALYEU-ZOCZFRKYSA-N COc1cc2c(cc1OC)C[C@H]1N(=O)([C@@H]2Cc2c1cc1c(c2)OCO1)C InChI=1S/C20H21NO5/c1-21(22)15-5-12-7-19-20(26-10-25-19)9-14(12)16(21)4-11-6-17(23-2)18(24-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-,21+/m1/s1 355.14 BXGC0021355 Acetic Acid (1S,4S,6R,7R,10R,11S,12S,15S,16S)-17-((S)-1-Dimethylamino-Ethyl)-2-(S)-Hydroxy-10,13-Dimethyl-3-((E)-2-Methyl-But-2-Enoylamino)-Hexadecahydro-Cyclopenta[A]Phenanthren-4-Yl Ester C30H50N2O4 QDWARQARJPJBNM-MZHFMOSXSA-N C/C=C(/C(=N[C@H]1[C@@H](O)C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18-,20-,21+,22-,23-,24-,25-,26-,27+,29+,30+/m0/s1 [(2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 502.38 15043264 50135154 CHEMBL421920 BXGC0021356 Egenine C20H19NO6 YMHFBUOKLSWOQF-UHFFFAOYSA-N CN1CCc2c(C1C1OC(c3c1ccc1c3OCO1)O)cc1c(c2)OCO1 InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3 6-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-ol 369.12 605434 BXGC0021357 cumingianoside D C40H64O11 PVMHLUQSCKSBOW-AJQNEZDESA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)C[C@H]([C@@]1([C@@H]2CC[C@@]23[C@]1(CC[C@H]3[C@H](C[C@H]([C@@H](C(=C)C)O)O)C)C2)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C40H64O11/c1-20(2)31(44)25(43)16-21(3)24-10-15-40-19-39(24,40)14-11-27-37(8)13-12-29(49-23(5)42)36(6,7)28(37)17-30(38(27,40)9)51-35-34(47)33(46)32(45)26(50-35)18-48-22(4)41/h21,24-35,43-47H,1,10-19H2,2-9H3/t21-,24-,25+,26+,27+,28-,29+,30+,31+,32+ 720.44 10327541 CHEMBL510039 BXGC0021358 Methacrylic acid (1R,2S,8R,9R,10S)-4,8-dimethyl-6,12-dioxo-9-hydroxy-13-methylene-11-oxatricyclo[8.3.0.05,9]tridecane-4-ene-2-yl ester C19H22O6 BXGWTBXBAOBIBE-OPEXITSUSA-N CC(=C)C(=O)O[C@H]1CC(=C2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@@H](CC2=O)C)C InChI=1S/C19H22O6/c1-8(2)17(21)24-13-6-9(3)15-12(20)7-10(4)19(15,23)16-14(13)11(5)18(22)25-16/h10,13-14,16,23H,1,5-7H2,2-4H3/t10-,13+,14-,16+,19-/m1/s1 [(3aR,4S,9R,9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate 346.14 9924324 BXGC0021359 n.a C51H84O23 RPYHJEFMMXMMHG-TUMYEXKASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([ InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)7 1064.54 BXGC0021360 n.a C15H22O5 DJCYVGGVILUPNY-MTVVJKOXSA-N C[C@@H]1CC(=O)C2=C1[C@@H](O)[C@]1(OO[C@]2(C)C[C@@H]1O)C(C)C InChI=1S/C15H22O5/c1-7(2)15-10(17)6-14(4,19-20-15)12-9(16)5-8(3)11(12)13(15)18/h7-8,10,13,17-18H,5-6H2,1-4H3/t8-,10+,13-,14-,15+/m1/s1 282.15 10684294 BXGC0021361 isoriccardin C C28H24O4 ZKRAPLUKBRYFFL-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1ccc(c3c(CC2)cccc3O)c(O)c1 InChI=1S/C28H24O4/c29-24-15-10-20-6-11-21-2-1-3-25(30)28(21)23-14-9-19(16-26(23)31)5-4-18-7-12-22(13-8-18)32-27(24)17-20/h1-3,7-10,12-17,29-31H,4-6,11H2 424.17 13831041 BXGC0021362 n.a C20H30O2 RSWGJHLUYNHPMX-RMGPQRKISA-M CC(C1=CC2=CCC3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)[O-])C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17?,19+,20+/m0/s1 (1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate 301.22 BXGC0021363 Dracaenoside C C39H60O15 OTJIOMRYLVVIJV-IZAVPGAWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC=C3C(=O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H60O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,8,17-18,20-21,23-37,40,42-48H,7,9-15H2,1-5H3/t17-,18-,20-, 1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 768.39 21582652 CHEMBL504581 BXGC0021364 cytochalasin H C30H39NO5 NAEWXXDGBKTIMN-QHDZSFFESA-N CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@H](C/C=C/C2[C@]31C(=N[C@H](C3[C@H](C)C(=C)[C@H]2O)Cc1ccccc1)O)C InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14+/t18-,19+,23?,24-,25+,26?,27+,29-,30+/m0/s1 493.28 16211932 BXGC0021365 Broussonol B C25H24O7 WYEJSRSJEMZHNA-UHFFFAOYSA-N Oc1cc(cc2c1OC(C)(C)C=C2)c1oc2c(c(=O)c1O)c(O)cc1c2C(C)(C)C(O1)C InChI=1S/C25H24O7/c1-11-25(4,5)18-16(30-11)10-14(26)17-19(28)20(29)22(31-23(17)18)13-8-12-6-7-24(2,3)32-21(12)15(27)9-13/h6-11,26-27,29H,1-5H3 3,5-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-8,9,9-trimethyl-8H-furo[2,3-h]chromen-4-one 436.15 10320815 CHEMBL457086 BXGC0021366 YuzurimineE C25H35NO5 SSBBDAORPHDCOF-RQTOPLSVSA-N COC(=O)[C@@H]1CC23C4=C(CC[C@H]14)CC[C@@H]1[C@]2(COC(=O)C)CC[C@@H]2[C@]3(O)N(C1)C[C@H]2C InChI=1S/C25H35NO5/c1-14-11-26-12-17-6-4-16-5-7-18-19(22(28)30-3)10-24(21(16)18)23(17,13-31-15(2)27)9-8-20(14)25(24,26)29/h14,17-20,29H,4-13H2,1-3H3/t14-,17+,18-,19-,20+,23-,24?,25-/m1/s1 429.25 102074150 BXGC0021367 n.a C22H24O8 UNWCWBJEKCTIML-JSNMRZPZSA-N COc1cc(cc(c1OC)OC)[C@H]([C@@H]1C(=O)OC[C@H]1Cc1ccc2c(c1)OCO2)O InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20-/m1/s1 416.15 BXGC0021368 3'-Methoxyglabridin C21H22O5 SBQBKTSYEKPBJF-UHFFFAOYSA-N COc1c(O)ccc(c1O)C1COc2c(C1)ccc1c2C=CC(O1)(C)C InChI=1S/C21H22O5/c1-21(2)9-8-15-17(26-21)7-4-12-10-13(11-25-19(12)15)14-5-6-16(22)20(24-3)18(14)23/h4-9,13,22-23H,10-11H2,1-3H3 4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-2-methoxybenzene-1,3-diol 354.15 5319439 BXGC0021369 Neo-sesamin C20H18O7 AWLJZFUREZNLGG-OHQMOIPISA-N O[C@@H]1OC(C2C1C(OC2)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-21H,7-9H2/t12?,17?,18?,19?,20-/m1/s1 (4R)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol 370.11 5320111 BXGC0021370 n.a C30H26O12 DAIIZVGCRDFTIV-LEBHWRMHSA-N Oc1ccc(cc1)C=CC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C30H26O12/c1-14-24(36)28(41-22(35)11-4-15-2-7-17(31)8-3-15)26(38)30(39-14)42-29-25(37)23-20(34)12-19(33)13-21(23)40-27(29)16-5-9-18(32)10-6-16/h2-14,24,26,28,30-34,36,38H,1H3/t14-,24-,26+,28+,30-/m0/s1 578.14 BXGC0021371 Dorsmanin B C25H28O4 NGPBIRAXWXZMOD-UHFFFAOYSA-N O=C1CC(Oc2c1cc1CCC(Oc1c2)(C)C)c1ccc2c(c1)CCC(O2)(C)C InChI=1S/C25H28O4/c1-24(2)9-7-16-11-15(5-6-20(16)28-24)21-13-19(26)18-12-17-8-10-25(3,4)29-22(17)14-23(18)27-21/h5-6,11-12,14,21H,7-10,13H2,1-4H3 8-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one 392.2 10524567 BXGC0021372 n.a C20H28O6 OVQGHLVSAXKUJP-WSLVUKPESA-N CC[C@H](C(=O)O[C@@H]1/C(=C/CC[C@]2([C@@H]([C@H]3[C@H]([C@H]1O)C(=C)C(=O)O3)O2)C)/C)C InChI=1S/C20H28O6/c1-6-10(2)18(22)24-15-11(3)8-7-9-20(5)17(26-20)16-13(14(15)21)12(4)19(23)25-16/h8,10,13-17,21H,4,6-7,9H2,1-3,5H3/b11-8+/t10-,13+,14-,15-,16-,17-,20+/m1/s1 364.19 BXGC0021373 Vernolepin C15H16O5 IFYQXAXVZGMFNW-MVIRXUPPSA-N C=C[C@]12COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2 InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 (3aR,4S,5aR,9aR,9bR)-5a-ethenyl-4-hydroxy-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dione 276.1 442322 CHEMBL290210 BXGC0021374 n.a C31H50O4 DMBACTHBBJOGIN-DVFSKWCBSA-N COC(=O)[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CC[C@@H](C(=C)C)O InChI=1S/C31H50O4/c1-19(2)24(32)11-9-20(27(34)35-8)21-13-17-31(7)23-10-12-25-28(3,4)26(33)15-16-29(25,5)22(23)14-18-30(21,31)6/h20-21,24-26,32-33H,1,9-18H2,2-8H3/t20-,21-,24-,25-,26+,29+,30-,31+/m0/s1 486.37 BXGC0021375 n.a C42H72O14 XGUPKUAHHYHICP-DFBRQZRPSA-N O[C@H](C(=C)C)CC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H72O14/c1-19(2)22(43)11-15-42(9,56-37-34(51)32(49)30(47)25(55-37)18-53-36-33(50)31(48)29(46)20(3)54-36)21-10-13-41(8)28(21)23(44)16-27-39(6)17-24(45)35(52)38(4,5)26(39)12-14-40(27,41)7/h20-37,43-52H,1,10-18H2,2-9H3/t20-,21-,22-,23+,24+,25+,26- 800.49 BXGC0021376 taxamairin B C22H24O4 LDBQEVDAHSVWKL-UHFFFAOYSA-N COc1c(OC)c(cc2c1cc1C=CC(=O)C(c1cc2=O)(C)C)C(C)C InChI=1S/C22H24O4/c1-12(2)14-10-15-16(21(26-6)20(14)25-5)9-13-7-8-19(24)22(3,4)17(13)11-18(15)23/h7-12H,1-6H3 1,2-dimethoxy-7,7-dimethyl-3-propan-2-yldibenzo[2,4-d:4',5'-e][7]annulene-5,8-dione 352.17 130632 BXGC0021377 methyl 2,2-dimethylchromene-6-carboxylate C13H14O3 BVQOOKUOYKXECX-UHFFFAOYSA-N COC(=O)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3 methyl 2,2-dimethylchromene-6-carboxylate 218.09 5316881 CHEMBL489132 BXGC0021378 n.a C17H23Br3O4 FYRQGGOPSMOHIG-NSJJTREBSA-N BrC=C=C[C@H]1O[C@H]2[C@@H](C1)O[C@H](CC)[C@H](C[C@@H]([C@@H](C2)OC(=O)C)Br)Br InChI=1S/C17H23Br3O4/c1-3-14-12(19)8-13(20)15(22-10(2)21)9-17-16(24-14)7-11(23-17)5-4-6-18/h5-6,11-17H,3,7-9H2,1-2H3/t4-,11-,12+,13+,14-,15-,16-,17-/m1/s1 527.91 BXGC0021379 TAXUMAIROL W C28H40O12 PQDWVOZKMNDPAX-WIVJNIQDSA-N CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](OC(=O)C)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C1=C(C)[C@H](C2)O)C(O)(C)C)OC(=O)C)(CO3)OC(=O)C InChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(38-14(3)30)23(34)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1 568.25 10918805 CHEMBL509489 BXGC0021380 Aldosecologanin C34H46O19 MWLKXILGJPSPKZ-LWSBBEHMSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C/C=C(/[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C=O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7+/t15-,16- methyl (2S,3R,4S)-3-ethenyl-4-[(Z)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ox 758.26 10908841 BXGC0021381 dichotomine A C14H12N2O3 BWIXNBSQYZAAFZ-ZETCQYMHSA-N C[C@@H](c1nc(cc2c1[nH]c1c2cccc1)C(=O)O)O InChI=1S/C14H12N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-7,15,17H,1H3,(H,18,19)/t7-/m0/s1 1-[(1S)-1-hydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid 256.08 11242284 CHEMBL379651 BXGC0021382 Jolkinolide B C20H26O4 SOVOCMGDFRGRKF-MCDHERAVSA-N O=C1O[C@@]23C(=C1C)[C@H]1O[C@]41[C@@H]([C@H]3O2)[C@]1(C)CCCC([C@H]1CC4)(C)C InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1 330.18 161954 CHEMBL404387 BXGC0021383 Laxiflorin P C20H26O5 VAXMIGRMYUFPSH-SWWOWSJHSA-N O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]32CO[C@H](CC3=O)C1(C)C)O InChI=1S/C20H26O5/c1-10(8-21)11-4-5-13-12(6-11)16(23)17(24)18-19(2,3)15-7-14(22)20(13,18)9-25-15/h8,11-13,15,17-18,24H,1,4-7,9H2,2-3H3/t11-,12-,13-,15-,17-,18-,20-/m1/s1 346.18 60154784 CHEMBL2088263 BXGC0021384 Lycoperoside C C52H85NO23 POWISKNFFRUCCW-FNEURDEGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)NC[C@H](C[C@@H]3OC(=O)C)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([ InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59) 1091.55 101697626 BXGC0021385 Linderagalactone E C15H20O5 ULOCCNMREXITLK-OQRLSGKASA-N O=C1OC2(C(=C1C)[C@H](O)[C@@H]1[C@](C2)(C)[C@H](O)CC=C1C)O InChI=1S/C15H20O5/c1-7-4-5-9(16)14(3)6-15(19)11(12(17)10(7)14)8(2)13(18)20-15/h4,9-10,12,16-17,19H,5-6H2,1-3H3/t9-,10-,12-,14+,15?/m1/s1 (4R,4aS,8R,8aR)-4,8,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one 280.13 44254424 CHEMBL1078133 BXGC0021386 2-Hydroxyangustidienolide C29H34O9 NYVMDXPRKJHQJG-HNIRTVMASA-N COC(=O)CC1C(C)(C)[C@H](OC(=O)C)C2(C(=O)C1(C)C1=C(C2)C2=CC(=O)OC(C2(CC1)C)c1ccoc1)O InChI=1S/C29H34O9/c1-15(30)37-25-26(2,3)20(12-21(31)35-6)28(5)18-7-9-27(4)19(17(18)13-29(25,34)24(28)33)11-22(32)38-23(27)16-8-10-36-14-16/h8,10-11,14,20,23,25,34H,7,9,12-13H2,1-6H3/t20?,23?,25-,27?,28?,29?/m0/s1 526.22 5318146 BXGC0021387 n.a C16H21N3O8S HOKIDJSKDBPKTQ-NURSFMCSSA-N OC(=N[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CCC[C@@H](C(=O)O)N InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14+/m0/s1 (6R,7S)-3-(acetyloxymethyl)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 415.1 BXGC0021388 Oxyberberrubine C19H15NO5 CWKBTNZNPCPAPB-UHFFFAOYSA-N COc1ccc2c(c1O)c(=O)n1c(c2)c2cc3OCOc3cc2CC1 InChI=1S/C19H15NO5/c1-23-14-3-2-11-6-13-12-8-16-15(24-9-25-16)7-10(12)4-5-20(13)19(22)17(11)18(14)21/h2-3,6-8,21H,4-5,9H2,1H3 337.1 5384082 BXGC0021389 Clematis prosapogenin, Cp7a C52H84O20 SQMQSLVVHZAFKJ-FVPACTARSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]3(C4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H84O20/c1-23-32(55)40(71-42-37(60)35(58)28(22-66-42)69-43-38(61)36(59)34(57)27(20-53)68-43)39(62)44(67-23)72-41-33(56)26(54)21-65-45(41)70-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,46(63)64)18-16-50(24,51)7/h (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9, 1028.56 11251723 BXGC0021390 n.a C20H22O8 RUOKEYJFAJITAG-BUFXCDORSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C\c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 390.13 16039986 CHEMBL476674 BXGC0021391 n.a C28H44N2O3 ZYTVGXYHWPMUEB-WUOWTSEOSA-N CC(=CC(=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2[C@@H](N(C)C)C)O)C)C)O)C InChI=1S/C28H44N2O3/c1-16(2)14-24(32)29-22-11-13-27(4)19-10-12-28(5)21(18(19)8-9-20(27)26(22)33)15-23(31)25(28)17(3)30(6)7/h11,14,17-21,23,25,31H,8-10,12-13,15H2,1-7H3,(H,29,32)/t17-,18+,19-,20-,21-,23-,25-,27+,28-/m0/s1 N-[(5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide 456.34 46939341 BXGC0021392 4-(6,7-Dimethoxyisoquinoline-1-ylmethyl)phenol C18H17NO3 GEFVYAVAFUTMCF-UHFFFAOYSA-N COc1cc2c(nccc2cc1OC)Cc1ccc(cc1)O InChI=1S/C18H17NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-8,10-11,20H,9H2,1-2H3 4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]phenol 295.12 21814573 BXGC0021393 (-)-Acorenone C15H24O HBTHUBMUAHAWBC-YDHLFZDLSA-N O=C1C[C@@]2(CC=C1C)[C@@H](C)CC[C@H]2C(C)C InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1 (1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one 220.18 12480741 CHEMBL1814555 BXGC0021394 Isopyrethrin II C22H28O5 FMTMVRQXQWCAJD-MYNFDYRYSA-N C/C=C/C=C/C1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-11,16,18-19H,12H2,1-6H3/b8-7+,10-9+,13-11+/t16-,18+,19+/m1/s1 [(1S)-2-methyl-4-oxo-3-[(1E,3E)-penta-1,3-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate 372.19 101037944 BXGC0021395 Pimara-8,15-diene C20H32 OROJBMPJDLLRFD-IPNZSQQUSA-N C=C[C@]1(C)CCC2=C(C1)CCC1[C@]2(C)CCCC1(C)C InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,17H,1,7-14H2,2-5H3/t17?,19-,20-/m1/s1 (2R,4bS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene 272.25 10084655 BXGC0021396 8(14)-Podocarpen-13-On-18-Oic Acid C17H24O3 DXXGHDAWCPTRPU-XOSAIJSUSA-N O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C17H24O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h10,13-14H,3-9H2,1-2H3,(H,19,20)/t13-,14+,16+,17+/m0/s1 (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 276.17 26183540 50386900 CHEMBL2048510 BXGC0021397 Protoveratrines C41H63NO14 HYTGGNIMZXFORS-UHFFFAOYSA-N CCC(C(=O)OC1C(O)C2C(C3C1(O)C1C(OC(=O)C)C(OC(=O)C)C4C5(C1(C3)OC4(O)C(CC5)OC(=O)C(CC)(O)C)C)CN1C(C2(C)O)CCC(C1)C)C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3 793.42 4974 BXGC0021398 schizandrol B C23H28O7 ZWRRJEICIPUPHZ-UHFFFAOYSA-N COc1cc2CC(C)(O)C(C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3 416.18 634470 BXGC0021399 damulin B C42H70O13 YHVZKDRAJHNHJX-UDBICBSZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(=C)CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O13/c1-20(2)10-9-11-21(3)22-12-14-42(8)29(22)23(45)16-28-40(6)17-24(46)36(39(4,5)27(40)13-15-41(28,42)7)55-38-35(33(50)31(48)26(19-44)53-38)54-37-34(51)32(49)30(47)25(18-43)52-37/h10,22-38,43-51H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25-,26-,2 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxym 782.48 57390324 CHEMBL1915129 BXGC0021400 alpha-humulene epoxide C15H24O RKQDKXOBRXTSFS-UOAUIWSESA-N C/C/1=C\CC[C@@]2(C)O[C@@H]2CC(/C=C/C1)(C)C InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1 (1R,4E,7E,11R)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene 220.18 14038843 CHEMBL509909 BXGC0021401 DMPH C13H18O4 XQQUKAGHLDAJGO-UHFFFAOYSA-N CCCCCC(=O)c1c(O)cc(cc1O)OC InChI=1S/C13H18O4/c1-3-4-5-6-10(14)13-11(15)7-9(17-2)8-12(13)16/h7-8,15-16H,3-6H2,1-2H3 1-(2,6-dihydroxy-4-methoxyphenyl)hexan-1-one 238.12 11957913 BXGC0021402 n.a C48H80O19 IITVYETYQBNPRC-PNLWZYCBSA-N OC[C@@H]1O[C@H](O[C@]([C@@H]2CC[C@@]3([C@H]2[C@@H](O)C[C@@H]2[C@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)(CCC(=O)C(=C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H80O19/c1-21(2)23(52)10-16-48(8,67-43-40(37(59)34(56)27(20-51)64-43)66-42-39(61)36(58)33(55)26(19-50)63-42)22-9-14-47(7)31(22)24(53)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-41-38(60)35(57)32(54)25(18-49)62-41/h22,24-43,49-51,53-61H 960.53 BXGC0021403 Cannabinol C21H26O2 VBGLYOIFKLUMQG-UHFFFAOYSA-N CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol 310.19 2543 50061117 CHEMBL74415 BXGC0021404 3-(Gamma,Gamma-Dimethylallyl)Resveratrol C19H20O3 BWCJJGGZRYKPID-SNAWJCMRSA-N CC(=CCc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O)C InChI=1S/C19H20O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-6,8-12,20-22H,7H2,1-2H3/b5-4+ 5-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol 296.14 636928 50269596 CHEMBL457145 BXGC0021405 n.a C21H24O4 RGWVMBFXIVOTSJ-IUODEOHRSA-N COc1cc2c(cc1OC)CC[C@H]1[C@H]2Cc2ccc(c(c2C1)OC)O InChI=1S/C21H24O4/c1-23-19-10-14-5-4-12-9-17-13(6-7-18(22)21(17)25-3)8-15(12)16(14)11-20(19)24-2/h6-7,10-12,15,22H,4-5,8-9H2,1-3H3/t12-,15-/m1/s1 340.17 BXGC0021406 2-HEPTADECANONE C17H34O TVTCXPXLRKTHAU-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)C InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3-16H2,1-2H3 heptadecan-2-one 254.26 18027 CHEMBL3273575 BXGC0021407 8-Hydroxyelemol C15H26O2 PREYUFUUILQIMJ-PWNZVWSESA-N C=C[C@]1(C)C[C@H](O)[C@H](C[C@H]1C(=C)C)C(O)(C)C InChI=1S/C15H26O2/c1-7-15(6)9-13(16)12(14(4,5)17)8-11(15)10(2)3/h7,11-13,16-17H,1-2,8-9H2,3-6H3/t11-,12-,13-,15+/m0/s1 (1S,2S,4S,5S)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexan-1-ol 238.19 14138884 BXGC0021408 Fallaxose E C59H74O34 XJUQUQXYMHFCLS-XWKGHZHVSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)OC(=O)C)O)OC(=O)/C=C/c1 InChI=1S/C59H74O34/c1-25(64)83-50-42(71)36(22-82-55-46(75)44(73)40(69)33(19-60)84-55)86-57(48(50)77)89-51-49(88-39(68)16-12-27-10-14-30(66)32(18-27)80-3)37(23-81-38(67)15-11-26-9-13-29(65)31(17-26)79-2)87-58(52(51)90-56-47(76)45(74)41(70)34(20-61)85-56)93 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(E)-3-(4-hydroxy-3-methoxyph 1326.41 6325175 BXGC0021409 Clausine U C18H19NO5 JHHGPIIJIJILMJ-UHFFFAOYSA-N O=Cc1cc2c(c(c1O)CC(C(O)(C)C)O)[nH]c1c2ccc(c1)O InChI=1S/C18H19NO5/c1-18(2,24)15(22)7-13-16-12(5-9(8-20)17(13)23)11-4-3-10(21)6-14(11)19-16/h3-6,8,15,19,21-24H,7H2,1-2H3 1-(2,3-dihydroxy-3-methylbutyl)-2,7-dihydroxy-9H-carbazole-3-carbaldehyde 329.13 15550285 BXGC0021410 Blepharodin C43H56O10 RMRWIBKAEZKNNO-RFDXQDDDSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC(=O)c1c3cc2O[C@@H](COC(=O)C)[C@@H](Oc2c1C)c1cc(OC)c(c(c1)OC)O)C)C InChI=1S/C43H56O10/c1-23-34-26(19-30-36(23)53-37(31(52-30)22-51-24(2)44)25-17-28(48-8)35(46)29(18-25)49-9)41(5)14-16-43(7)33-21-40(4,38(47)50-10)12-11-39(33,3)13-15-42(43,6)32(41)20-27(34)45/h17-19,31-33,37,46H,11-16,20-22H2,1-10H3/t31-,32-,33+,37-,39+,40 732.39 101798704 BXGC0021411 Kalopanax saponin C C65H106O31 SDOYPCMINZZTMA-HFGSJTGISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)O)O)O)C4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H] InChI=1S/C65H106O31/c1-25-36(70)41(75)45(79)54(87-25)93-50-31(21-67)90-53(48(82)44(50)78)86-23-32-40(74)43(77)47(81)56(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)92-58-52(38(72)29(69)22 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy- 1382.67 10534516 BXGC0021412 Isocephalotaxine C18H21NO4 PQWZXENVZQJUKV-UWBLVGDVSA-N COC1=C2c3cc4OCOc4cc3CCN3[C@]2(CC1O)CCC3 InChI=1S/C18H21NO4/c1-21-17-13(20)9-18-4-2-5-19(18)6-3-11-7-14-15(23-10-22-14)8-12(11)16(17)18/h7-8,13,20H,2-6,9-10H2,1H3/t13?,18-/m0/s1 315.15 10245167 CHEMBL517319 BXGC0021413 n.a C20H22O3 KFWZUVYVQFPPSR-FQEVSTJZSA-N C=C[C@]1(CCC=C(C)C)COc2c1c(=O)oc1c2c(C)ccc1 InChI=1S/C20H22O3/c1-5-20(11-7-8-13(2)3)12-22-18-16-14(4)9-6-10-15(16)23-19(21)17(18)20/h5-6,8-10H,1,7,11-12H2,2-4H3/t20-/m0/s1 310.16 BXGC0021414 Mesaconitine C33H45NO11 XUHJBXVYNBQQBD-BLQFUFGUSA-N COCC12CN(C)[C@H]3C4([C@@H]2C(OC)C3[C@@]2([C@@H]3[C@H]4C[C@@](C3OC(=O)c3ccccc3)([C@H](C2O)OC)O)OC(=O)C)C(CC1O)OC InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19?,20?,21-,22?,23?,24-,25-,26?,27?,28+,30?,31 631.3 17679 BXGC0021415 Senkyunolide D C12H14O4 UGROTEPUQKOPNU-UHFFFAOYSA-N CCCC(=O)C1(O)OC(=O)C2=C1CCC=C2 InChI=1S/C12H14O4/c1-2-5-10(13)12(15)9-7-4-3-6-8(9)11(14)16-12/h3,6,15H,2,4-5,7H2,1H3 3-butanoyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one 222.09 11264524 BXGC0021416 (-)-Ampelopsin F C29H22O6 MCMCLWLMWYYHDE-FIXYLZMVSA-N Oc1ccc(cc1)[C@H]1[C@H]2C31[C@H](c1ccc(cc1)O)c1c([C@H]3c3c2cc(O)cc3O)cc(cc1O)O InChI=1S/C29H22O6/c30-15-5-1-13(2-6-15)25-23-19(9-17(32)11-21(23)34)27-24-20(10-18(33)12-22(24)35)28-26(29(25,27)28)14-3-7-16(31)8-4-14/h1-12,25-28,30-35H/t25-,26+,27+,28+,29?/m1/s1 466.14 484755 BXGC0021417 (3S,4S,5R,6R)-6-(Hydroxymethyl)Oxane-2,3,4,5-Tetrol C6H12O6 WQZGKKKJIJFFOK-WHZQZERISA-N OC[C@H]1OC(O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 (3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 441035 CHEMBL1519430 BXGC0021418 Dioseptemloside D C40H64O14 HCLGODFTDIEOAX-NKDIVMDQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@H]([C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@](CO3)(C)CO)C)O)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C40H64O14/c1-18-28-25(54-40(18)11-10-37(3,16-42)17-49-40)14-23-27-22(7-9-39(23,28)5)38(4)8-6-21(12-20(38)13-24(27)43)51-36-33(48)31(46)34(26(15-41)52-36)53-35-32(47)30(45)29(44)19(2)50-35/h13,18-19,21-36,41-48H,6-12,14-17H2,1-5H3/t18-,19-,21-,22- 768.43 101855149 BXGC0021419 Cachineside I C16H24O9 OYOXNRVULYNDRW-LUOSXTABSA-N O=CC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O9/c1-6-9(19)2-8-7(3-17)5-23-15(11(6)8)25-16-14(22)13(21)12(20)10(4-18)24-16/h3,5-6,8-16,18-22H,2,4H2,1H3/t6-,8+,9-,10+,11+,12+,13-,14+,15-,16-/m0/s1 (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde 360.14 101288319 BXGC0021420 n.a C19H24O3 PTBDXTFUXPCGIP-BVRUVYRISA-N O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CCC2=O)C)C InChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h3-4,11,14-15,22H,5-10H2,1-2H3/t14-,15+,17-,18+,19-/m0/s1 300.17 BXGC0021421 3-ETHYL-3-METHYLHEXANE C9H20 CYWROHZCELEGSE-UHFFFAOYSA-N CCCC(CC)(CC)C InChI=1S/C9H20/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3 3-ethyl-3-methylhexane 128.16 18313 BXGC0021422 n.a C87H58O55 KKULBJBRQDSWRB-QIHYNLKNSA-N Oc1c(O)c2c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC(=O)c2c(c1O)[C@H]1[C@@H]2OC(=O)c4c1c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H]2OC(=O)c5cc(O)c(c(c5c5c(C(=O)OC[C@H]2OC(=O)c2c(c4c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c5O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@@H]3[C@H]3 InChI=1S/C87H58O55/c88-14-1-9-22(50(100)44(14)94)23-10(2-15(89)45(95)51(23)101)80(124)137-70-20(7-132-77(9)121)135-78(122)11-3-16(90)46(96)52(102)24(11)28-38-30(58(108)65(115)56(28)106)31-40-35(63(113)68(118)59(31)109)36(72(139-83(40)127)74(70)141-84(38)1 1982.17 BXGC0021423 n.a C27H40O3 LRMHPGVONLYGQD-BJBPZYSMSA-N Oc1cc2C[C@H]3[C@](Oc2c(c1)C)(C)CC[C@@H]1[C@@]3(C)CC[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20+,21-,22+,25+,26-,27+/m1/s1 412.3 BXGC0021424 Drummondin A C26H30O8 LHWKHBMFNXXUHX-UHFFFAOYSA-N CCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c2C=CC(Oc2c(c1O)C(=O)CC)(C)C InChI=1S/C26H30O8/c1-7-15(27)17-20(30)13(19(29)12-9-10-25(3,4)34-22(12)17)11-14-21(31)18(16(28)8-2)24(33)26(5,6)23(14)32/h9-10,29-32H,7-8,11H2,1-6H3 4-[(5,7-dihydroxy-2,2-dimethyl-8-propanoylchromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one 470.19 5316970 BXGC0021425 (1R,5S,6S,7S)-6-(3,5-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]bicyclo[3.2.1]octa-3-ene-2,8-dione C28H22O6 SVSWTEAHRCVGAR-JIGRFQDASA-N Oc1ccc(cc1)/C=C/C1=CC(=O)[C@@H]2C(=O)[C@H]1[C@@H](c1cc(O)cc(c1)O)[C@@H]2c1ccc(cc1)O InChI=1S/C28H22O6/c29-19-7-2-15(3-8-19)1-4-17-13-23(33)27-24(16-5-9-20(30)10-6-16)25(26(17)28(27)34)18-11-21(31)14-22(32)12-18/h1-14,24-27,29-32H/b4-1+/t24-,25-,26+,27-/m0/s1 (1R,5S,6S,7S)-6-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]bicyclo[3.2.1]oct-3-ene-2,8-dione 454.14 102522790 BXGC0021426 n.a C20H20NO4 APZQMPZHMFGNOS-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN1[C]2C=c2ccc(c(c2=C1)OC)O InChI=1S/C20H20NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,8-11,22H,6-7H2,1-3H3 339.15 BXGC0021427 n.a C31H40O15 WLWAYPFRKDSFCL-PMQRAQSFSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22-,24-,25+,26+,27-,28-,29-,30-,31-/ [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 652.24 BXGC0021428 isoaquiledine C20H20N2O5 OPODLFBNKXTLEX-INSVYWFGSA-N OC1=NCCCC(N1)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O InChI=1S/C20H20N2O5/c23-13-9-14(24)18-15(25)10-16(11-5-2-1-3-6-11)27-19(18)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,9,12,16,23-24H,4,7-8,10H2,(H2,21,22,26)/t12?,16-/m0/s1 4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-1,3-diazepan-2-one 368.14 10666709 BXGC0021429 METHYL 4,7,10-HEXADECATRIENOATE C17H28O2 QXIXLIQMMRFWPB-SPOHZTNBSA-N CCCCC/C=C/C/C=C/C/C=C/CCC(=O)OC InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h7-8,10-11,13-14H,3-6,9,12,15-16H2,1-2H3/b8-7+,11-10+,14-13+ methyl (4E,7E,10E)-hexadeca-4,7,10-trienoate 264.21 5365638 BXGC0021430 anthranilic acid C7H7NO2 RWZYAGGXGHYGMB-UHFFFAOYSA-M [O-]C(=O)c1ccccc1N InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 2-aminobenzoate 136.04 5459842 BXGC0021431 sapimukoside F C54H88O20 LXIZCUWZTRHPNW-FNDXEUTKSA-N CCO[C@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)C)C=C(C)C InChI=1S/C54H88O20/c1-10-65-46-27(20-26(69-46)19-24(2)3)28-13-17-54(9)30-11-12-34-51(5,6)35(15-16-52(34,7)29(30)14-18-53(28,54)8)71-50-45(44(39(61)33(21-55)70-50)73-48-41(63)38(60)32(57)23-67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-6 (2S,3R,4S,5R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6- 1056.59 101412374 BXGC0021432 n.a C18H16N2O YPXOPAFVVHXQDP-ZZEZOPTASA-N Cc1ccc(c(c1)C)N/N=C/1\C(=O)C=Cc2c1cccc2 InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,19H,1-2H3/b20-18- (1Z)-1-[(2,4-dimethylphenyl)hydrazinylidene]naphthalen-2-one 276.13 BXGC0021433 5''-Methoxyhydnocarpin-D C26H22O10 XBXVVTMNRUIPIX-ZEQKJWHPSA-N OC[C@H]1Oc2ccc(cc2O[C@@H]1c1cc(OC)c(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C26H22O10/c1-32-21-6-13(7-22(33-2)25(21)31)26-23(11-27)34-17-4-3-12(5-19(17)36-26)18-10-16(30)24-15(29)8-14(28)9-20(24)35-18/h3-10,23,26-29,31H,11H2,1-2H3/t23-,26-/m1/s1 5,7-dihydroxy-2-[(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one 494.12 12051137 CHEMBL316287 BXGC0021434 Neoisoprelaurefucin C15H20Br2O2 ZZAINMHCOZIURO-UKHVYIHUSA-N C#C/C=C\C[C@@H]1O[C@H]2C[C@@H]1O[C@H](C[C@@H]2Br)[C@H](CC)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-9-14(18-12)11(17)8-13(19-15)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12-,13+,14-,15-/m0/s1 (1S,2S,4R,6S,7S)-2-bromo-4-[(1S)-1-bromopropyl]-7-[(Z)-pent-2-en-4-ynyl]-5,8-dioxabicyclo[4.2.1]nonane 389.98 11326787 BXGC0021435 Apigenin 7-diglucuronide C27H26O17 SJFTVAAHLRFBST-NSHQGHFVSA-N OC(=O)[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m1/s1 622.12 126843388 BXGC0021436 Convallasaponin B C32H52O10 KNEISODNEJVCQF-PPBWGEJSSA-N CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC[C@]3(C(C1CC2)(C)[C@H](O)C[C@@H]([C@@H]3O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C32H52O10/c1-15-5-10-32(40-13-15)16(2)24-22(41-32)11-19-17-6-9-31(42-28-26(37)25(36)21(34)14-39-28)27(38)20(33)12-23(35)30(31,4)18(17)7-8-29(19,24)3/h15-28,33-38H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20-,21+,22?,23+,24?,25-,26+,27-,28-,29?,30?,31-,3 596.36 6324955 BXGC0021437 2-Ethoxy-5-methoxybenzaldehyde C10H12O3 VWELEPLJZIXGFW-UHFFFAOYSA-N CCOc1ccc(cc1C=O)OC InChI=1S/C10H12O3/c1-3-13-10-5-4-9(12-2)6-8(10)7-11/h4-7H,3H2,1-2H3 2-ethoxy-5-methoxybenzaldehyde 180.08 586438 BXGC0021438 n.a C15H22O5 UOJOLCLAGZTOOG-KCRWUOIYSA-N O=C1OC23C(C1)(CC1([C@@H](C3(C)CO1)C)O)[C@@H]([C@@H](C2)O)C InChI=1S/C15H22O5/c1-8-10(16)4-15-12(3)7-19-14(18,9(12)2)6-13(8,15)5-11(17)20-15/h8-10,16,18H,4-7H2,1-3H3/t8-,9-,10-,12?,13?,14?,15?/m1/s1 282.15 BXGC0021439 n.a C26H34O6 SCULJPGYOQQXTK-BNKMTZKOSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22+,23-,24+,25-,26-/m1/s1 442.24 BXGC0021440 (-)-Lirinidine C18H19NO2 YXVXMURDCBMPRH-CQSZACIVSA-N COc1cc2CCN([C@H]3c2c(c1O)c1ccccc1C3)C InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m1/s1 (6aR)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol 281.14 821343 CHEMBL2316500 BXGC0021441 Glisoflavone C21H20O6 PYVPKOSKOWDDSV-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c(co2)c1cc(O)c(c(c1)CC=C(C)C)O InChI=1S/C21H20O6/c1-11(2)4-5-12-6-13(7-16(23)20(12)24)15-10-27-18-9-14(22)8-17(26-3)19(18)21(15)25/h4,6-10,22-24H,5H2,1-3H3 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-5-methoxychromen-4-one 368.13 5487298 50325941 CHEMBL1223641 BXGC0021442 vanilloloside C14H20O8 SIMPNXWTAVEOTO-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol 316.12 44577222 CHEMBL468568 BXGC0021443 n.a C33H50O7 CCSDAFQOJRPGKA-MHMSXXDUSA-N C[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@H](OC1=O)C)C)(C)[C@@H](OC(=O)C)C)O InChI=1S/C33H50O7/c1-18(34)16-27(36)40-26-17-25-31(6)14-9-13-30(5,20(3)39-21(4)35)23(31)12-15-32(25,7)24-11-10-22-19(2)38-29(37)28(22)33(24,26)8/h18-20,23-26,34H,9-17H2,1-8H3/t18-,19+,20-,23-,24-,25+,26-,30+,31-,32-,33+/m0/s1 558.36 BXGC0021444 Thwaitesixanthone C23H20O5 CGUOCNBOCVGVNB-UHFFFAOYSA-N Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)ccc2c1C=CC(O2)(C)C)(C)C InChI=1S/C23H20O5/c1-22(2)9-7-12-14(27-22)5-6-15-18(12)21(25)19-17(26-15)11-16-13(20(19)24)8-10-23(3,4)28-16/h5-11,24H,1-4H3 376.13 392169 CHEMBL2006383 BXGC0021445 Derriscandenoside A C22H22O10 MERHVPYVJWORNT-LNBCOLIQSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc3c2occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-20-12(16(13)25)6-7-14(24)21(20)32-22-19(28)18(27)17(26)15(8-23)31-22/h2-7,9,15,17-19,22-24,26-28H,8H2,1H3/t15-,17-,18+,19-,22+/m1/s1 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 10366267 BXGC0021446 n.a C29H40O9 OWPWFVVPBYFKBG-RYSDKYHZSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1 532.27 BXGC0021447 Sanjoinenine C29H35N3O4 PIKYWSMFUHQKOS-PYWSDYSGSA-N CC(CC1N=C(O)C(N=C(/C=C/c2ccccc2)O)C(Oc2ccc(/C=C/N=C1O)cc2)C(C)C)C InChI=1S/C29H35N3O4/c1-19(2)18-24-28(34)30-17-16-22-10-13-23(14-11-22)36-27(20(3)4)26(29(35)31-24)32-25(33)15-12-21-8-6-5-7-9-21/h5-17,19-20,24,26-27H,18H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/b15-12+,17-16+ (E)-N-[(2E)-6-(2-methylpropyl)-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-phenylprop-2-enamide 489.26 14729078 BXGC0021448 Peimisine C27H41NO3 KYELXPJVGNZIGC-XSKZRVOTSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)O[C@H]1C([C@H]3C)NC[C@H](C1)C)C InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25?,26+,27-/m0/s1 (3S,3'R,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one 427.31 71751476 BXGC0021449 n.a C29H38O16 SRVGYVIWVOOXQO-FQRJZKGRSA-N OC[C@H]1O[C@@H](Oc2cc([C@@H]3COc4c(C3)ccc(c4)O)c(c(c2OC)OC)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O16/c1-39-26-16(42-28-23(37)21(35)19(33)17(8-30)43-28)7-14(12-5-11-3-4-13(32)6-15(11)41-10-12)25(27(26)40-2)45-29-24(38)22(36)20(34)18(9-31)44-29/h3-4,6-7,12,17-24,28-38H,5,8-10H2,1-2H3/t12-,17+,18+,19+,20+,21-,22-,23+,24+,28+,29+/m0/s1 642.22 BXGC0021450 (3S,4R,5Z,7E)-3,4-dihydroxy-5,7-megastigmadien-9-one-3-O-beta-D-glucopyranoside C19H30O8 BLQCWBCWZFDGBW-WQYRLUMKSA-N OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C(=C([C@H]2O)C)/C=C/C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15+,16-,17+,18+/m0/s1 (E)-4-[(3R,4S)-3-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one 386.19 53248454 CHEMBL4205914 BXGC0021451 13-O-Tigloylphorbol-20-linoleate C43H64O8 XVWMMWFBGOHQFS-OSFSTWJBSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)/C(=C/C)/C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O)(C)C InChI=1S/C43H64O8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(44)50-28-32-26-33-36-40(6,7)43(36,51-39(47)29(3)9-2)38(46)31(5)42(33,49)34-25-30(4)37(45)41(34,48)27-32/h9,13-14,16-17,25-26,31,33-34,36,38,46,48-49H,8,10-12,15,18-24,27-28H2,1-7H3/b14 708.46 6451044 BXGC0021452 eupalinilide E C20H25ClO6 RQLHOJWFBMNYHW-PBDZIAQESA-N C/C=C(/C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C[C@H]2O)C)\C InChI=1S/C20H25ClO6/c1-5-9(2)18(23)26-13-7-20(25,8-21)16-12(22)6-10(3)14(16)17-15(13)11(4)19(24)27-17/h5-6,12-17,22,25H,4,7-8H2,1-3H3/b9-5+/t12-,13-,14+,15-,16-,17-,20+/m1/s1 [(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 396.13 11188671 CHEMBL463970 BXGC0021453 n.a C32H40O9 GXPPNVJLBMKXFX-SMFMSIETSA-N CO[C@@H]1O[C@@]2([C@@]3([C@H]1[C@@](C)([C@H](OC(=O)/C(=C/C)/C)[C@H]1[C@H]3[C@](C=C2)(C)CO1)[C@@]12O[C@@H]1C[C@H]([C@]2(C)C=O)c1ccoc1)C)O InChI=1S/C32H40O9/c1-8-17(2)25(34)39-24-21-22-27(3,16-38-21)10-11-31(35)29(22,5)23(26(36-7)41-31)30(24,6)32-20(40-32)13-19(28(32,4)15-33)18-9-12-37-14-18/h8-12,14-15,19-24,26,35H,13,16H2,1-7H3/b17-8+/t19-,20+,21+,22-,23-,24+,26+,27-,28-,29-,30-,31-,32+/m0 568.27 71665519 BXGC0021454 L-cystine zwitterion C6H12N2O4S2 LEVWYRKDKASIDU-ZXZARUISSA-N N[C@H](C(=O)O)CSSC[C@H](C(=O)O)N InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4+ (2S)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid 240.02 6991965 BXGC0021455 (-)-Haplomyrfolin C20H20O6 NFAAULYTGYCSKM-LSDHHAIUSA-N COc1cc(ccc1O)C[C@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-23-18-8-12(2-4-16(18)21)6-14-10-24-20(22)15(14)7-13-3-5-17-19(9-13)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1 356.13 101995247 CHEMBL3309442 BXGC0021456 2'',2''-Dimethyl-3'',4''-Dihydro-(2H)-Pyrano[2'',3'':3',4']-2',4-Dihydroxy-6'-Methoxychalcone C21H22O5 DCKAGTTYZUDEDQ-RMKNXTFCSA-N COc1cc2OC(C)(C)CCc2c(c1C(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C21H22O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24H,10-11H2,1-3H3/b9-6+ (E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 354.15 21574256 CHEMBL447053 BXGC0021457 Schisanlactone A C30H40O4 VJNOAOVMGNCSPJ-ZCTPSQTASA-N O=C1C=CC2=CC3=C(CC[C@H]2C(O1)(C)C)[C@]1([C@@](CC3)(C)[C@H](CC1)[C@@H]([C@H]1CC=C(C(=O)O1)C)C)C InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22+,23+,25+,29+,30-/m0/s1 464.29 44560613 CHEMBL487866 BXGC0021458 n.a C19H32O3 GCWAEXHKHIPFIQ-IVANDREYSA-N O[C@@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3C[C@@]1(C[C@H]2O)C[C@H]3O InChI=1S/C19H32O3/c1-17(2)7-12(20)8-18(3)15-5-4-11-6-19(15,9-13(11)21)10-14(22)16(17)18/h11-16,20-22H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,18+,19+/m1/s1 308.24 BXGC0021459 IDESIN C13H18O8 QHQPAWAPIKTLIR-HMUNZLOLSA-N OC[C@H]1O[C@@H](Oc2c(O)cccc2CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O8/c14-4-6-2-1-3-7(16)12(6)21-13-11(19)10(18)9(17)8(5-15)20-13/h1-3,8-11,13-19H,4-5H2/t8-,9-,10+,11-,13+/m1/s1 302.1 21591972 CHEMBL2385171 BXGC0021460 mumefural C12H12O9 FYDIRKLRXHXXHY-UHFFFAOYSA-N O=Cc1ccc(o1)COC(=O)CC(C(=O)O)(CC(=O)O)O InChI=1S/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18) 2-[2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid 300.05 10780542 BXGC0021461 n.a C17H22O5 OKPRNLNBOBRCMN-OAHLLOKOSA-N CC=C(C(=O)O[C@@H]1C(=CC=C(C1(C)C)C=O)C)COC(=O)C InChI=1S/C17H22O5/c1-6-13(10-21-12(3)19)16(20)22-15-11(2)7-8-14(9-18)17(15,4)5/h6-9,15H,10H2,1-5H3/t15-/m1/s1 306.15 BXGC0021462 denudatin A C20H20O5 GGRIWHJBFXFKGS-OITMNORJSA-N C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-4-5-14-10-20(22-3)12(2)19(25-18(20)9-15(14)21)13-6-7-16-17(8-13)24-11-23-16/h4,6-10,12,19H,1,5,11H2,2-3H3/t12-,19+,20-/m1/s1 340.13 13336517 CHEMBL606463 BXGC0021463 (2E,4E)-N-Isobutyl-6-(2-thienyl)hexa-2,4-dienamide C14H19NOS KNGBXFMEGLRFHV-PRKJJMSOSA-N CC(CN=C(/C=C/C=C/Cc1cccs1)O)C InChI=1S/C14H19NOS/c1-12(2)11-15-14(16)9-5-3-4-7-13-8-6-10-17-13/h3-6,8-10,12H,7,11H2,1-2H3,(H,15,16)/b4-3+,9-5+ (2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide 249.12 14776997 BXGC0021464 Stigmasterin C29H48O HCXVJBMSMIARIN-VJSFXXLFSA-N CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 6746 BXGC0021465 3,4abeta,5beta-Trimethyl-7beta-hydroxy-4a,5,6,7,8,8abeta,9,9abeta-octahydronaphtho[2,3-b]furan-2(4H)-one C15H22O3 FMYDKWZBAWPPJM-OQQVETGBSA-N O[C@H]1C[C@@H]2C[C@@H]3OC(=O)C(=C3C[C@@]2([C@H](C1)C)C)C InChI=1S/C15H22O3/c1-8-4-11(16)5-10-6-13-12(7-15(8,10)3)9(2)14(17)18-13/h8,10-11,13,16H,4-7H2,1-3H3/t8-,10+,11+,13-,15+/m0/s1 (4aR,5S,7R,8aR,9aS)-7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one 250.16 101999270 BXGC0021466 ghl.PD_Mitscher_leg0.696 C11H18 LWYKRZJSOCUPJG-UHFFFAOYSA-N C=CC1=C(C)CCCC1(C)C InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5H,1,6-8H2,2-4H3 2-ethenyl-1,3,3-trimethylcyclohexene 150.14 584957 BXGC0021467 (+)-Verticillol C20H34O CQWSCMMFUZYKBO-CXFBFUJHSA-N C/C/1=C\C[C@H]2CC[C@@]([C@@H](C2(C)C)CC/C(=C/CC1)/C)(C)O InChI=1S/C20H34O/c1-15-7-6-8-16(2)10-12-18-19(3,4)17(11-9-15)13-14-20(18,5)21/h8-9,17-18,21H,6-7,10-14H2,1-5H3/b15-9+,16-8+/t17-,18+,20+/m0/s1 (1R,3E,7E,11R,12R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol 290.26 15119671 BXGC0021468 n.a C51H84O23 BHXVNJJNKMZPQB-JOGPCQESSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3CC[C@@]4(C(=CC[C@@H]5[C@@H]4CC[C@@]4([C@H]5C[C@H]5[C@@H]4[C@H](C)[C@](O5)(O)CC[C@H](CO[C@H]4O[C@@H](CO)[C@@H]([C@H]([C@@H]4O)O)O)C)C)C3)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H] InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)6 1064.54 BXGC0021469 4-Acetoxy-3-methoxystyrene C11H12O3 FTBUUBIPWKNBRF-UHFFFAOYSA-N COc1cc(C=C)ccc1OC(=O)C InChI=1S/C11H12O3/c1-4-9-5-6-10(14-8(2)12)11(7-9)13-3/h4-7H,1H2,2-3H3 (4-ethenyl-2-methoxyphenyl) acetate 192.08 591597 BXGC0021470 n.a C54H92O22 YQKCHRBAJSATCG-QHSRLEHTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-5 1092.61 BXGC0021471 (Z)-Calacorene C15H20 LCROQSRTEMTLQQ-STQMWFEESA-N CC([C@@H]1C=C[C@@H](c2c1cc(C)cc2)C)C InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10,12-13H,1-4H3/t12-,13-/m0/s1 (1S,4R)-1,6-dimethyl-4-propan-2-yl-1,4-dihydronaphthalene 200.16 91753138 BXGC0021472 Angeloylgomisin Q C29H38O9 RHABJANPSGWEFC-JRJMQGIASA-N C/C=C(/C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc(c(c2OC)OC)OC)OC)OC)\C InChI=1S/C29H38O9/c1-11-15(2)28(30)38-27-18-14-20(33-6)24(35-8)26(37-10)22(18)21-17(12-16(3)29(27,4)31)13-19(32-5)23(34-7)25(21)36-9/h11,13-14,16,27,31H,12H2,1-10H3/b15-11+/t16-,27-,29-/m0/s1 530.25 5318795 BXGC0021473 Gypenoside XXVII C39H66O13 VNXIXXWLGRKKST-QLRGAEDESA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)CCC2(C3CCC3C2(C)CCC3C(CCC=C(C)C)O)C)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H66O13/c1-20(2)6-5-7-25(43)23-12-14-37(3)24(23)8-9-28-38(37,4)13-10-21-16-22(11-15-39(21,28)19-42)49-36-34(32(47)30(45)27(18-41)51-36)52-35-33(48)31(46)29(44)26(17-40)50-35/h6,21-36,40-48H,5,7-19H2,1-4H3/t21?,22?,23?,24?,25?,26-,27-,28?,29-,30 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[10-(hydroxymethyl)-17-(1-hydroxy-5-methylhex-4-enyl)-8,14-dimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)ox 742.45 11968574 BXGC0021474 Ochotensimine C22H23NO4 JRHBRSNGMLYULO-QFIPXVFZSA-N COc1cc2c(cc1OC)CCN([C@@]12Cc2c(C1=C)ccc1c2OCO1)C InChI=1S/C22H23NO4/c1-13-15-5-6-18-21(27-12-26-18)16(15)11-22(13)17-10-20(25-4)19(24-3)9-14(17)7-8-23(22)2/h5-6,9-10H,1,7-8,11-12H2,2-4H3/t22-/m0/s1 (1S)-6,7-dimethoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole] 365.16 13892208 BXGC0021475 n.a C35H40O19 VGNFZNPQSVHSFZ-FBBSCJJRSA-N O=C1CCC(CC1)(O)CC(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C35H40O19/c1-13-24(42)27(45)29(47)33(50-13)49-12-21-25(43)28(46)32(53-22(41)11-35(48)6-4-15(36)5-7-35)34(52-21)54-31-26(44)23-19(40)9-16(37)10-20(23)51-30(31)14-2-3-17(38)18(39)8-14/h2-3,8-10,13,21,24-25,27-29,32-34,37-40,42-43,45-48H,4-7,11-12H2 764.22 BXGC0021476 multifidol glucoside C17H24O9 MMJKSUJYDHTZJV-WVSKRKQGSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)[C@H](CC)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O9/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7-,11+,14+,15-,16+,17+/m0/s1 (2S)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylbutan-1-one 372.14 14412552 BXGC0021477 n.a C21H19NO5 BBJQPHWRLANFCL-OAQYLSRUSA-N CO[C@@H]1c2c(ccc(c2O)OC)c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C21H19NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(23)18(12)21(22)25-3/h4-9,21,23H,10H2,1-3H3/t21-/m1/s1 365.13 BXGC0021478 Lipoic Acid C8H14O2S2 AGBQKNBQESQNJD-SSDOTTSWSA-N OC(=O)CCCC[C@H]1SSCC1 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1 5-[(3R)-dithiolan-3-yl]pentanoic acid 206.04 6112 DB00166 LPA 50106731 CHEMBL134342 BXGC0021479 dimethylacetamide C4H9NO FXHOOIRPVKKKFG-UHFFFAOYSA-N CC(=O)N(C)C InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3 N,N-dimethylacetamide 87.07 31374 5Y9 CHEMBL11873 BXGC0021480 thujopsene C15H24 WXQGPFZDVCRBME-QEJZJMRPSA-N CC1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m0/s1 (1aS,4aS,8aS)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene 204.19 442402 BXGC0021481 n.a C35H35NO14 GNJDLKNJCWOSBO-VIGBHHERSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@@H]1O)(O)COC(=O)c1c[nH]c2c1cccc2 InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27+,28+,29-,30+, 693.21 BXGC0021482 salviviridinol C21H32O4 GMESSRPWBYEAPG-ZWVMGRIOSA-N COc1c(O)c2c(cc1C(C)C)[C@@H](O)[C@@H]([C@@H]1[C@]2(C)CCCC1(C)C)O InChI=1S/C21H32O4/c1-11(2)12-10-13-14(16(23)18(12)25-6)21(5)9-7-8-20(3,4)19(21)17(24)15(13)22/h10-11,15,17,19,22-24H,7-9H2,1-6H3/t15-,17+,19+,21-/m1/s1 (4bS,8aS,9R,10R)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9,10-triol 348.23 102005790 BXGC0021483 Abrisapogenol E C30H50O4 VEDTYRJAYMXHSG-CGMFVZHESA-N OC[C@@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)C InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,26+,27-,28-,29+,30+/m0/s1 (3S,4R,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 474.37 14335968 BXGC0021484 (2R)-3alpha-(3,4-Dimethoxybenzyl)-4beta-[(1,3-benzodioxole-5-yl)methyl]tetrahydrofuran-2beta-ol C21H24O6 FDXPFHFRXMBVEU-GCKMJXCFSA-N COc1cc(ccc1OC)C[C@H]1[C@H](O)OC[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C21H24O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16+,21+/m0/s1 (2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol 372.16 102317093 BXGC0021485 3-Methyl-2-(2-oxopropyl)furan C8H10O2 XVFFSHOUXDIMLE-UHFFFAOYSA-N CC(=O)Cc1occc1C InChI=1S/C8H10O2/c1-6-3-4-10-8(6)5-7(2)9/h3-4H,5H2,1-2H3 1-(3-methylfuran-2-yl)propan-2-one 138.07 545772 BXGC0021486 n.a C23H30O8 OESQERKJPOLEIL-NHCUHLMSSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)CO InChI=1S/C23H30O8/c1-7-8-14-9-16(26-2)23(17(10-14)27-3)31-20(13-24)21(25)15-11-18(28-4)22(30-6)19(12-15)29-5/h7,9-12,20-21,24-25H,1,8,13H2,2-6H3/t20-,21-/m1/s1 (1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diol 434.19 60153326 BXGC0021487 n.a C17H34O2 SLRXHFPLXVLRMP-MRXNPFEDSA-N CCCCCCCCCCC[C@H](CCC(=O)OC)C InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-16(2)14-15-17(18)19-3/h16H,4-15H2,1-3H3/t16-/m1/s1 270.26 BXGC0021488 Anemarrhenasaponin II C39H66O14 ZNTKLBZCLHHWHW-QBMMPPHCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2[C@H](O)[C@H]2[C@@H]3[C@H](C)C(O2)(O)CCC(C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H66O14/c1-17(2)8-13-39(48)18(3)25-33(53-39)29(44)26-21-7-6-19-14-20(9-11-37(19,4)22(21)10-12-38(25,26)5)49-36-34(31(46)28(43)24(16-41)51-36)52-35-32(47)30(45)27(42)23(15-40)50-35/h17-36,40-48H,6-16H2,1-5H3/t18-,19+,20-,21+,22-,23+,24+,25-,26+, 758.45 101672380 BXGC0021489 n.a C32H52O2 UMRPOGLIBDXFNK-WSKRMRRTSA-N CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24+,25+,26-,29+,30-,31+,32+/m0/s1 [(3S,4aS,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate 468.4 BXGC0021490 p-Mentha-1,4-dien-7-ol C10H16O IRZQJXCCKXGQFV-UHFFFAOYSA-N OCC1=CCC(=CC1)C(C)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,6,8,11H,4-5,7H2,1-2H3 (4-propan-2-ylcyclohexa-1,4-dien-1-yl)methanol 152.12 519966 BXGC0021491 claulansine D C19H19NO5 KDKOLSIYWLCHCE-IRXDYDNUSA-N COc1c2[nH]c3c(c2cc2c1[C@H](OC2=O)[C@@H](C(O)(C)C)O)cccc3 InChI=1S/C19H19NO5/c1-19(2,23)17(21)16-13-11(18(22)25-16)8-10-9-6-4-5-7-12(9)20-14(10)15(13)24-3/h4-8,16-17,20-21,23H,1-3H3/t16-,17-/m0/s1 (1S)-1-[(1S)-1,2-dihydroxy-2-methylpropyl]-10-methoxy-1,9-dihydrofuro[3,4-b]carbazol-3-one 341.13 57409548 CHEMBL2035833 BXGC0021492 n.a C28H30O11 HYWCWQGEUBMHHH-XLXSTTGISA-N O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@H]2[C@@H]1[C@@]13OC[C@]4([C@@]5([C@H](C3=O)[C@@]3(O1)[C@](CC2)(O)C(=O)O[C@@]3(C)[C@@H](C5)OC4=O)C)O)C InChI=1S/C28H30O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-26(22,35)20(32)37-16)17-13(7-8-25(28,34)21(33)38-24)23(2)12(9-14(17)29)5-4-6-15(23)30/h4,6,9,13-14,16-18,29,34-35H,5,7-8,10-11H2,1-3H3/t13-,14-,16-,17+,18+,22+,23+,24+,25-,26+,27-,28+/m1/s1 542.18 BXGC0021493 n.a C20H30O2 JPKPHLVETUEKFT-ZUTBWFKHSA-N O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]13[C@H]2CC(=O)[C@@](C3)(C=C1)C)C InChI=1S/C20H30O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-15,21H,5-8,11-12H2,1-4H3/t13-,14+,15-,18-,19-,20+/m1/s1 302.22 BXGC0021494 Norcinnamolaurine C17H17NO3 IZZKMFBIJVLUFA-UHFFFAOYSA-N Oc1ccc(cc1)CC1NCCc2c1cc1OCOc1c2 InChI=1S/C17H17NO3/c19-13-3-1-11(2-4-13)7-15-14-9-17-16(20-10-21-17)8-12(14)5-6-18-15/h1-4,8-9,15,18-19H,5-7,10H2 4-(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl)phenol 283.12 600681 BXGC0021495 Dl-Anabasine C10H14N2 MTXSIJUGVMTTMU-UHFFFAOYSA-N C1CCC(NC1)c1cccnc1 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2 3-piperidin-2-ylpyridine 162.12 2181 50026461 CHEMBL280963 BXGC0021496 n.a C18H26ClNO6 CKPJPJSVQMEGBC-BQWLWACMSA-N C[C@@H]([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3)Cl InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11+,13-,14+,17-,18+/m1/s1 387.14 BXGC0021497 cetoleic acid C22H42O2 KJDZDTDNIULJBE-QXMHVHEDSA-N CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h11-12H,2-10,13-21H2,1H3,(H,23,24)/b12-11- (Z)-docos-11-enoic acid 338.32 5282771 CHEMBL3103072 BXGC0021498 atrochrysone C15H14O5 FELQSDLZFDTZJN-UHFFFAOYSA-N Oc1cc(O)c2c(c1)cc1c(c2O)C(=O)CC(C1)(C)O InChI=1S/C15H14O5/c1-15(20)5-8-2-7-3-9(16)4-10(17)12(7)14(19)13(8)11(18)6-15/h2-4,16-17,19-20H,5-6H2,1H3 3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one 274.08 14412216 BXGC0021499 Carmicheline C22H35NO4 HKQZUYOVMYOFIT-UHFFFAOYSA-N CCN1CC2(C)CCC(C34C1C(CC23)C1(O)CC(C2CC4C1C2O)OC)O InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3 377.26 170157 BXGC0021500 Cinchonain Ia C24H20O9 LKCOZWLUAKSRQM-IBUUURQNSA-N O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1 (2R,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one 452.11 10456516 CHEMBL401058 BXGC0021501 (E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-10,13-Dimethyl-2,3,6,7,8,9,11,12,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide C28H44N2O WKBYYEDQGZSMCP-CNLUTGEBSA-N C/C=C(/C(=N[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C28H44N2O/c1-8-18(2)26(31)29-21-13-15-27(4)20(17-21)9-10-22-24-12-11-23(19(3)30(6)7)28(24,5)16-14-25(22)27/h8,12,17,19,21-23,25H,9-11,13-16H2,1-7H3,(H,29,31)/b18-8+/t19-,21-,22-,23+,25-,27-,28+/m0/s1 (E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 424.35 11373632 50421630 CHEMBL136251 BXGC0021502 n.a C18H25NO4 ZFJQEOCQSGFKLB-CKBZETQCSA-N O[C@@H]([C@H](C[C@@H](/C=C(/C(=O)O)\C)C)C)CC(=O)c1ccc(cc1)N InChI=1S/C18H25NO4/c1-11(9-13(3)18(22)23)8-12(2)16(20)10-17(21)14-4-6-15(19)7-5-14/h4-7,9,11-12,16,20H,8,10,19H2,1-3H3,(H,22,23)/b13-9+/t11-,12-,16+/m0/s1 319.18 BXGC0021503 Cephalotaxinamide C18H19NO5 WLFMEQAKLOQAMK-KURKYZTESA-N COC1=C[C@]23[C@@H]([C@@H]1O)c1cc4OCOc4cc1CCN3C(=O)CC2 InChI=1S/C18H19NO5/c1-22-14-8-18-4-2-15(20)19(18)5-3-10-6-12-13(24-9-23-12)7-11(10)16(18)17(14)21/h6-8,16-17,21H,2-5,9H2,1H3/t16-,17-,18+/m1/s1 329.13 11461634 BXGC0021504 Catharosine C22H28N2O4 HVBGZKVTJLINJW-UHFFFAOYSA-N COC(=O)C1(O)C(O)C2(CC)C=CCN3C2C2(C1N(C)c1c2cccc1)CC3 InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3 384.2 5315746 BXGC0021505 n.a C20H17NO6 ALZVZHLQANZNQJ-UHFFFAOYSA-N COc1c(OC)c2c3C=CC(=O)C(=O)C(=c3c3c2c(c1OC)cc[nH]3)OC InChI=1S/C20H17NO6/c1-24-17-10-7-8-21-15-12(10)13(19(26-3)20(17)27-4)9-5-6-11(22)16(23)18(25-2)14(9)15/h5-8,21H,1-4H3 367.11 BXGC0021506 Cudraphenone D C23H26O5 RJRXEFUEAJKCQJ-UHFFFAOYSA-N CC(=CCc1c(O)cccc1C(=O)c1c(O)cc(c(c1O)CC=C(C)C)O)C InChI=1S/C23H26O5/c1-13(2)8-10-15-16(6-5-7-18(15)24)22(27)21-20(26)12-19(25)17(23(21)28)11-9-14(3)4/h5-9,12,24-26,28H,10-11H2,1-4H3 [3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone 382.18 509243 CHEMBL458135 BXGC0021507 farrerol C17H16O5 DYHOLQACRGJEHX-UHFFFAOYSA-N Oc1ccc(cc1)C1CC(=O)c2c(O1)c(C)c(c(c2O)C)O InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one 300.1 91144 CHEMBL1224582 BXGC0021508 Methylophiopogonone A C19H16O6 AUTZLTCWRDPAPV-UHFFFAOYSA-N Cc1c(O)c(C)c2c(c1O)c(=O)c(co2)Cc1ccc2c(c1)OCO2 InChI=1S/C19H16O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6-7,20-21H,5,8H2,1-2H3 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethylchromen-4-one 340.09 10065830 BXGC0021509 (2E,4E,6E)-N-Isobutyl-7-(2-Thienyl)-2,4,6-Heptatrienamide C15H19NOS HGIRIKHYYMPDAG-IZMYCKBJSA-N CC(CN=C(/C=C/C=C/C=C/c1cccs1)O)C InChI=1S/C15H19NOS/c1-13(2)12-16-15(17)10-6-4-3-5-8-14-9-7-11-18-14/h3-11,13H,12H2,1-2H3,(H,16,17)/b4-3+,8-5+,10-6+ (2E,4E,6E)-N-(2-methylpropyl)-7-thiophen-2-ylhepta-2,4,6-trienamide 261.12 73349612 CHEMBL2442636 BXGC0021510 n.a C22H24O12 SHEGWCYJSDOTOG-ICUNEYGKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](Oc3c(C2=O)c(O)c(c(c3)O)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-19,21-27,29-30H,7H2,1H3/t12-,14-,17+,18-,19-,21+,22+/m1/s1 (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 480.13 11634368 BXGC0021511 3-hydroxyanisole C7H8O2 ASHGTJPOSUFTGB-UHFFFAOYSA-N COc1cccc(c1)O InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3 3-methoxyphenol 124.05 9007 CHEMBL57891 BXGC0021512 Ventiloquinone I C16H16O6 JFRPOXQFKDIZLO-UHFFFAOYSA-N COC1=C(O)c2c(C(=O)C1=O)c(O)c1c(c2)CC(OC1C)C InChI=1S/C16H16O6/c1-6-4-8-5-9-11(13(18)10(8)7(2)22-6)14(19)15(20)16(21-3)12(9)17/h5-7,17-18H,4H2,1-3H3 6,10-dihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione 304.09 14523293 BXGC0021513 n.a C24H38N2O2 BRKREXSOPCTPTI-UPVUKQMHSA-N OC=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](N(C)C)C)C)C InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)/t15-,16+,17-,18+,19+,20+,23-,24-/m1/s1 386.29 BXGC0021514 Isocephalomannine C45H53NO14 YJXDCLDHHJRTGV-WBYYIXQISA-N C/C=C(/C(=O)O[C@H]1[C@@H]2[C@@]3(CO[C@@H]3C[C@@H]([C@@]2(C)C(=O)[C@@H](C2=C([C@H](C[C@]1(O)C2(C)C)OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C)OC(=O)C)O)OC(=O)C)\C InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3, 831.35 11803607 BXGC0021515 Hokbusine A C32H45NO10 GPKLKIFNFCDMHE-XITSQESGSA-N COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC)[C@H](C[C@H]1O)OC InChI=1S/C32H45NO10/c1-33-14-29(15-38-2)18(34)12-19(39-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(42-6,25(35)27(30)41-5)21(24(31)33)22(40-4)23(29)31/h7-11,17-27,34-35,37H,12-15H2,1-6H3/t17-,18-,19+,20-,21?,22+,23-,24?,25+,26-,27+,29+,30-,31+, 603.3 44445633 CHEMBL439232 BXGC0021516 n.a C20H22O7 PWBQERDUTAUICC-AVFOEOQDSA-N C/C=C(\C(=O)OCc1cc(=O)c2c(o1)cc1c(c2O)C[C@H](O1)C(O)(C)C)/C InChI=1S/C20H22O7/c1-5-10(2)19(23)25-9-11-6-13(21)17-15(26-11)8-14-12(18(17)22)7-16(27-14)20(3,4)24/h5-6,8,16,22,24H,7,9H2,1-4H3/b10-5-/t16-/m0/s1 374.14 BXGC0021517 CORYCAVINE C21H21NO5 WOLWLEQYUFDNTA-UHFFFAOYSA-N CN1CCc2cc3OCOc3cc2C(=O)C(c2c(C1)c1OCOc1cc2)C InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3 367.14 276145 BXGC0021518 n.a C29H43NO5 WPMPQHGQKMKABD-KIFCXFACSA-N COC(=O)N1C[C@@H](C)C[C@@H]2[C@@H]1[C@@H](C)[C@]1(O2)CC[C@@H]2C(=C1C)[C@@H](O)[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O InChI=1S/C29H43NO5/c1-15-12-22-25(30(14-15)27(33)34-5)17(3)29(35-22)11-9-20-21-7-6-18-13-19(31)8-10-28(18,4)24(21)26(32)23(20)16(29)2/h6,15,17,19-22,24-26,31-32H,7-14H2,1-5H3/t15-,17+,19-,20-,21-,22+,24+,25-,26+,28-,29-/m0/s1 methyl (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11S,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate 485.31 16723827 BXGC0021519 fenchol C10H18O IAIHUHQCLTYTSF-QXFUBDJGSA-N O[C@H]1[C@]2(C)CC[C@H](C1(C)C)C2 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 (1S,3S,4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 6973643 BXGC0021520 retinol C20H32O OVBOQVAIYMSUDT-CJUKKOHQSA-N OCC[C@@H](/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)C InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+/t17-/m1/s1 (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trien-1-ol 288.25 16750109 BXGC0021521 n.a C34H59NO12 INQRQNBRZBTVDK-RCCXHYSISA-N C[C@H]1O[C@H](O[C@H]2[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@@H]2C[C@@H](O)[C@H]([C@H](O2)C)O)C)C)C)[C@H]([C@H](C1)N(C)C)O InChI=1S/C34H59NO12/c1-15-13-34(14-42-34)31(40)18(4)26(37)17(3)21(7)45-32(41)20(6)30(46-25-12-24(36)27(38)22(8)44-25)19(5)29(15)47-33-28(39)23(35(9)10)11-16(2)43-33/h15-30,33,36-39H,11-14H2,1-10H3/t15-,16+,17-,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28-,2 673.4 BXGC0021522 Isoalantolactone C15H20O2 CVUANYCQTOGILD-XZNOPERXSA-N O=C1OC2[C@@H](C1=C)CC1[C@](C2)(C)CCCC1=C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12?,13?,15-/m1/s1 (3aR,8aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 232.15 10130839 BXGC0021523 (?)-4-Methoxymaackiain C17H14O6 UXAJJVDCDOFKCY-BONVTDFDSA-N COc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1 InChI=1S/C17H14O6/c1-19-17-11(18)3-2-8-15-10(6-20-16(8)17)9-4-13-14(22-7-21-13)5-12(9)23-15/h2-5,10,15,18H,6-7H2,1H3/t10-,15-/m0/s1 314.08 44559428 CHEMBL458847 BXGC0021524 FT-0698455 C16H17NO4 XGVJWXAYKUHDOO-DDWPSWQVSA-N O[C@H]1C=C2CCN3[C@@H]2[C@@H]([C@H]1O)c1cc2OCOc2cc1C3 InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15-,16-/m0/s1 287.12 6540810 BXGC0021525 1-(3,5-Dimethoxyphenyl)Ethanone C10H12O3 YJKHOUIVWKQRSL-UHFFFAOYSA-N COc1cc(OC)cc(c1)C(=O)C InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3 1-(3,5-dimethoxyphenyl)ethanone 180.08 95997 CHEMBL1549987 BXGC0021526 Beiwutine C33H45NO12 GPTAWZLFSGYZGC-GWGVWUHLSA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22-,23+,24-,25+,26-,27+,29+, 647.29 101289637 BXGC0021527 Fumotonaringin C28H34O14 JGZGBQHYQFWJHN-YPZHRIJRSA-N CO[C@@H]1C(CO)O[C@H](C([C@H]1O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)Oc1cc(O)c2c(c1)OC(CC2=O)c1ccc(cc1)O InChI=1S/C28H34O14/c1-11-21(33)22(34)23(35)27(38-11)42-26-24(36)25(37-2)19(10-29)41-28(26)39-14-7-15(31)20-16(32)9-17(40-18(20)8-14)12-3-5-13(30)6-4-12/h3-8,11,17,19,21-31,33-36H,9-10H2,1-2H3/t11?,17?,19?,21-,22?,23-,24-,25+,26?,27-,28+/m0/s1 5-hydroxy-7-[(2S,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 594.19 42607924 BXGC0021528 lycoctonine C25H41NO7 YOTUXHIWBVZAJQ-DIZROUMASA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1 467.29 57506221 BXGC0021529 Neovibsanin D C26H38O7 DIEFFKCJCDUOGU-LEOLPFTFSA-N OOC(/C=C/C[C@@]1(C)CC=C2[C@]3([C@@H]1/C=C/OC(=O)C=C(C)C)O[C@@](C[C@@H]3OC2)(C)OC)(C)C InChI=1S/C26H38O7/c1-18(2)15-22(27)30-14-10-20-24(5,12-8-11-23(3,4)33-28)13-9-19-17-31-21-16-25(6,29-7)32-26(19,20)21/h8-11,14-15,20-21,28H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t20-,21+,24+,25-,26-/m1/s1 [(E)-2-[(2R,3aS,8S,9R,9aS)-8-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate 462.26 11340195 BXGC0021530 Stigmasta-4,6,8(14)-trien-3-one C29H44O YHGFFFOYMOXFLH-CPRBRYNJSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,18-21,25,27H,7-9,12-17H2,1-6H3/t20-,21-,25-,27+,28+,29-/m1/s1 (9R,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 408.34 101622422 BXGC0021531 Asiaticoside C C50H80O20 HUHPZZGDDVIBQX-QLRYCWKXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)COC(=O)C)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C50H80O20/c1-21-11-14-50(16-15-48(7)25(31(50)22(21)2)9-10-30-46(5)17-26(53)41(62)47(6,20-65-24(4)52)29(46)12-13-49(30,48)8)45(63)70-44-38(60)35(57)33(55)28(68-44)19-64-42-39(61)36(58)40(27(18-51)67-42)69-43-37(59)34(56)32(54)23(3)66-43/h9,21-23,2 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-(acetyloxymethyl)-10,11-dih 1000.52 101103169 BXGC0021532 salvianolic acid B C36H30O16 SNKFFCBZYFGCQN-HIIQBPBGSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c2c1[C@@H](C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)[C@@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/t27-,28-,31-,32+/m (2R)-2-[3-[(2R,3R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 92132738 BXGC0021533 n.a C8H16O6 MMCIFJWGSIWJLP-RRNBHUGPSA-N CO[C@@H]1[C@H](O)[C@H](OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3-,4-,5+,6+,7+,8- 208.09 BXGC0021534 2-(4-Hydroxy-2-oxoindolin-3-yl)acetonitrile C10H8N2O2 KJLUDHCNWCIINR-ZCFIWIBFSA-N N#CC[C@H]1C(=Nc2c1c(O)ccc2)O InChI=1S/C10H8N2O2/c11-5-4-6-9-7(12-10(6)14)2-1-3-8(9)13/h1-3,6,13H,4H2,(H,12,14)/t6-/m1/s1 2-[(3R)-4-hydroxy-2-oxo-1,3-dihydroindol-3-yl]acetonitrile 188.06 60156058 CHEMBL2063286 BXGC0021535 (9R,10R)-8,8-Dimethyl-9,10-dihydro-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9,10-diol 9-acetate 10-propionate C19H20O7 IGMRYMQUDCGCFD-QZTJIDSGSA-N CCC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C InChI=1S/C19H20O7/c1-5-13(21)24-17-15-12(26-19(3,4)18(17)23-10(2)20)8-6-11-7-9-14(22)25-16(11)15/h6-9,17-18H,5H2,1-4H3/t17-,18-/m1/s1 360.12 10904483 CHEMBL464293 BXGC0021536 Secocepharanthine C37H36N2O8 ZYINZEUJUZRZKV-NDEPHWFRSA-N O=Cc1ccc(c(c1)Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1c(Oc1cc3c(cc1OC)CCN(C3=O)C)c1c(c2)OCO1)OC InChI=1S/C37H36N2O8/c1-38-13-12-25-18-33-35(45-21-44-33)36(47-32-19-27-24(17-30(32)43-4)11-14-39(2)37(27)41)34(25)28(38)15-22-5-8-26(9-6-22)46-31-16-23(20-40)7-10-29(31)42-3/h5-10,16-20,28H,11-15,21H2,1-4H3/t28-/m0/s1 4-methoxy-3-[4-[[(5S)-4-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]benzaldehyde 636.25 102157843 BXGC0021537 Cudraflavanone D C25H28O6 XLHAGJGNSIEVFB-QFIPXVFZSA-N CC(=CCc1cc([C@@H]2CC(=O)c3c(O2)cc(c(c3O)CC=C(C)C)O)c(cc1O)O)C InChI=1S/C25H28O6/c1-13(2)5-7-15-9-17(19(27)10-18(15)26)22-12-21(29)24-23(31-22)11-20(28)16(25(24)30)8-6-14(3)4/h5-6,9-11,22,26-28,30H,7-8,12H2,1-4H3/t22-/m0/s1 (2S)-2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 424.19 44419446 50193723 CHEMBL218741 BXGC0021538 Papyriogenin E C30H46O4 NSZFSZBDUJELCA-JBJYXYLFSA-N OC(=O)[C@]12CC[C@@]3(C(=C2CC([C@@H](C1)O)(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22+,23+,27-,28+,29+,30+/m0/s1 (3R,4aR,6aR,6aS,6bR,8aR,10R,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid 470.34 101277261 BXGC0021539 Pinenhydrochlorid C10H17Cl XXZAOMJCZBZKPV-QXFUBDJGSA-N Cl[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C InChI=1S/C10H17Cl/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 (1S,3R,4S)-3-chloro-4,7,7-trimethylbicyclo[2.2.1]heptane 172.1 12300205 BXGC0021540 Anhydroevoxine C18H19NO5 ZFZSGUNUXDDUOD-UHFFFAOYSA-N COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC InChI=1S/C18H19NO5/c1-18(2)13(24-18)9-23-12-6-5-10-14(16(12)21-4)19-17-11(7-8-22-17)15(10)20-3/h5-8,13H,9H2,1-4H3 7-[(3,3-dimethyloxiran-2-yl)methoxy]-4,8-dimethoxyfuro[2,3-b]quinoline 329.13 161441 CHEMBL2269609 BXGC0021541 oxostephanine C18H11NO4 HPWGRUBQQWPQKG-UHFFFAOYSA-N COc1cccc2c1C(=O)c1nccc3c1c2c1OCOc1c3 InChI=1S/C18H11NO4/c1-21-11-4-2-3-10-14(11)17(20)16-13-9(5-6-19-16)7-12-18(15(10)13)23-8-22-12/h2-7H,8H2,1H3 305.07 343547 CHEMBL521933 BXGC0021542 iso-chamaejasmin C30H22O10 RNQBLQALVMHBKH-PZHXIBQCSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)C1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26?,29+,30-/m0/s1 (2S,3R)-3-[(2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 542.12 49822746 BXGC0021543 n.a C28H50N2O2 OFVMFFSQYHOXJH-FXSWLTOZSA-N CCCCCC=C[C@@H]1[C@H](C=C[C@H]([C@H]1C(=NCC(C)C)O)CCCCC)C(=NCC(C)C)O InChI=1S/C28H50N2O2/c1-7-9-11-12-14-16-24-25(27(31)29-19-21(3)4)18-17-23(15-13-10-8-2)26(24)28(32)30-20-22(5)6/h14,16-18,21-26H,7-13,15,19-20H2,1-6H3,(H,29,31)(H,30,32)/t23-,24-,25+,26-/m1/s1 446.39 BXGC0021544 medioresinol C21H24O7 VJOBNGRIBLNUKN-HANNOOJCSA-N COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m1/s1 388.15 133561836 BXGC0021545 n.a C27H40O5 MUZWXBZUKVATLJ-VHAOTLFYSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@]1([C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@@H]1C(=O)C2)(C)CC[C@@H](C3)O)C)O InChI=1S/C27H40O5/c1-15-7-10-27(31-14-15)16(2)23-25(4)13-21(29)22-19(20(25)12-26(23,30)32-27)6-5-17-11-18(28)8-9-24(17,22)3/h5,15-16,18-20,22-23,28,30H,6-14H2,1-4H3/t15-,16+,18+,19+,20+,22+,23-,24+,25+,26+,27-/m1/s1 444.29 BXGC0021546 Zizybeoside I C19H28O11 WKXRKKUZTXIFJY-UELUTJGDSA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 432.16 11972301 BXGC0021547 3',4',7-Trimethylquercetin C18H16O7 OEEUHNAUMMATJT-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OC)OC InChI=1S/C18H16O7/c1-22-10-7-11(19)15-14(8-10)25-18(17(21)16(15)20)9-4-5-12(23-2)13(6-9)24-3/h4-8,19,21H,1-3H3 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one 344.09 5748558 CHEMBL1689343 BXGC0021548 3-Hydroxy-4,3',5'-Trimethoxy-Trans-Stilbene C17H18O4 VLLUXNYOVSHCHO-SNAWJCMRSA-N COc1cc(/C=C/c2ccc(c(c2)OC)OC)cc(c1)O InChI=1S/C17H18O4/c1-19-15-9-13(8-14(18)11-15)5-4-12-6-7-16(20-2)17(10-12)21-3/h4-11,18H,1-3H3/b5-4+ 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxyphenol 286.12 15698945 50085545 CHEMBL109860 BXGC0021549 Cascaroside D C27H32O13 GQPFUOPPYJYZHE-OPEXUXIQSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 (10R)-1-hydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one 564.18 46173831 BXGC0021550 (Z,Z)-5-(Trideca-4,7-Dienyl)-Resorcinol C19H28O2 DWGFCVWXMWMPHS-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCc1cc(O)cc(c1)O InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h6-7,9-10,14-16,20-21H,2-5,8,11-13H2,1H3/b7-6-,10-9- 5-[(4Z,7Z)-trideca-4,7-dienyl]benzene-1,3-diol 288.21 643751 CHEMBL2147166 BXGC0021551 n.a C27H44O5 XKZGVUXZVXHEQV-DHNUBGKDSA-N O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@@H]2[C@H]1CC[C@@H]2[C@H](/C=C/[C@H]([C@H](C(=O)O)C)C)C)O)C InChI=1S/C27H44O5/c1-14(16(3)26(31)32)5-6-15(2)19-7-8-20-24(19)23(30)13-21-25(20)22(29)12-17-11-18(28)9-10-27(17,21)4/h5-6,14-25,28-30H,7-13H2,1-4H3,(H,31,32)/b6-5+/t14-,15+,16-,17-,18-,19-,20-,21+,22-,23+,24+,25+,27+/m1/s1 448.32 BXGC0021552 5,7,3',4',5'-Pentahydroxy-3,6-dimethoxyflavone C17H14O9 ZUBFWGOFMRYWNS-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1cc(O)c(c(c1)O)O)OC InChI=1S/C17H14O9/c1-24-16-9(20)5-10-11(13(16)22)14(23)17(25-2)15(26-10)6-3-7(18)12(21)8(19)4-6/h3-5,18-22H,1-2H3 5,7-dihydroxy-3,6-dimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 362.06 44259884 BXGC0021553 Perillic Acid C10H14O2 CDSMSBUVCWHORP-MRVPVSSYSA-N CC(=C)[C@H]1CCC(=CC1)C(=O)O InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1 (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid 166.1 2724160 CHEMBL1256620 BXGC0021554 n-butylpropionate C7H14O2 BTMVHUNTONAYDX-UHFFFAOYSA-N CCCCOC(=O)CC InChI=1S/C7H14O2/c1-3-5-6-9-7(8)4-2/h3-6H2,1-2H3 butyl propanoate 130.1 11529 CHEMBL3561586 BXGC0021555 n.a C20H34O2 FPQIUXBFIZQQFH-KIJNBTKSSA-N OC/C=C\1/CC[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO InChI=1S/C20H34O2/c1-14-15(9-12-21)5-7-17-16(14)6-8-18-19(2,13-22)10-4-11-20(17,18)3/h9,14,16-18,21-22H,4-8,10-13H2,1-3H3/b15-9-/t14-,16-,17-,18-,19-,20+/m0/s1 306.26 BXGC0021556 n.a C47H80O17 OZFQHVFSXXTIIG-QPPGMQAESA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-15-47(8,64-42-38(58)35(55)33(53)28(62-42)21-60-40-36(56)31(51)26(50)20-59-40)24-13-16-45(6)23(24)11-12-30-44(5)18-25(49)39(43(3,4)29(44)14-17-46(30,45)7)63-41-37(57)34(54)32(52)27(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H 916.54 BXGC0021557 n.a C19H18O7 MDAPOPYYLXOSPU-IEBWSBKVSA-N OC[C@H]1Oc2cc(C=CC(=O)O)ccc2O[C@@H]1c1ccc(c(c1)OC)O InChI=1S/C19H18O7/c1-24-15-9-12(4-5-13(15)21)19-17(10-20)25-16-8-11(3-7-18(22)23)2-6-14(16)26-19/h2-9,17,19-21H,10H2,1H3,(H,22,23)/t17-,19-/m1/s1 358.11 BXGC0021558 Cryptoacorone C15H24O2 AGUISGUERLMHFF-BVIHXZOGSA-N CC([C@@H]1C(=O)C[C@@H]([C@]21CC[C@H](C(=O)C2)C)C)C InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11+,14-,15+/m1/s1 (1S,4S,5S,8R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione 236.18 101861552 BXGC0021559 Ardisicrenoside H C52H84O23 LHHRMBWZXMNXAE-ILUNOZIDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3C[C@](C)(CC2)C(=O)O)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O) InChI=1S/C52H84O23/c1-47(2)28-9-12-50(5)29(8-7-22-23-15-48(3,46(66)67)13-14-52(23,21-55)30(57)16-51(22,50)6)49(28,4)11-10-31(47)73-44-40(75-43-39(65)36(62)33(59)25(17-53)70-43)35(61)27(20-69-44)72-45-41(37(63)34(60)26(18-54)71-45)74-42-38(64)32(58)24(56)1 (2S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2 1076.54 100987880 BXGC0021560 Ambolic acid C31H50O3 FCQSIIVNJCMJLB-SRBJWBKWSA-N C=C([C@H](C(=O)O)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/t20-,21-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1 470.38 101286241 CHEMBL3926423 BXGC0021561 Ruine C19H22N2O7 DCCRHRRPKQISNG-ZIIYPAMZSA-N OC[C@H]1O[C@@H](Oc2c(OC)ccc3c2[nH]c2c3ccnc2C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H22N2O7/c1-8-13-10(5-6-20-8)9-3-4-11(26-2)18(14(9)21-13)28-19-17(25)16(24)15(23)12(7-22)27-19/h3-6,12,15-17,19,21-25H,7H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-8-yl)oxy]oxane-3,4,5-triol 390.14 11972453 BXGC0021562 Bijaponicaxanthone C36H28O13 GGDORDIKYIGLIO-UHFFFAOYSA-N Oc1ccc2c(c1O)oc1c(c2=O)c(O)cc2c1C(Oc1cc(O)c3c(c1O)oc1c(c3=O)ccc3c1C=CC(O3)(C)C)C(O2)C(O)(C)C InChI=1S/C36H28O13/c1-35(2)10-9-13-19(49-35)8-6-14-25(40)23-18(39)12-21(28(43)32(23)47-29(13)14)45-33-24-20(46-34(33)36(3,4)44)11-17(38)22-26(41)15-5-7-16(37)27(42)30(15)48-31(22)24/h5-12,33-34,37-39,42-44H,1-4H3 8,11-dihydroxy-3,3-dimethyl-10-[[5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one 668.15 5315432 BXGC0021563 Casuariin C34H24O22 CHBITXAMNKHJCR-VGYCLGPVSA-N O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26+,28-,29+,30+/m1/s1 784.08 10417809 50269547 CHEMBL488110 BXGC0021564 3'-O-Methyl sappanol C17H18O6 JIJQATZAZOPDCS-UHFFFAOYSA-N COc1cc(ccc1O)CC1(O)COc2c(C1O)ccc(c2)O InChI=1S/C17H18O6/c1-22-15-6-10(2-5-13(15)19)8-17(21)9-23-14-7-11(18)3-4-12(14)16(17)20/h2-7,16,18-21H,8-9H2,1H3 3-[(4-hydroxy-3-methoxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol 318.11 5319632 BXGC0021565 Lophanthoidin B C24H32O8 FOQUQAGAAHKGMV-QSNKTEHGSA-N CC(=O)O[C@H]1C2=C(C(=O)C(=O)C(=C2O)C(COC(=O)C)C)[C@@]2([C@@H]([C@@H]1O)C(C)(C)CCC2)C InChI=1S/C24H32O8/c1-11(10-31-12(2)25)14-17(27)15-16(19(29)18(14)28)24(6)9-7-8-23(4,5)22(24)20(30)21(15)32-13(3)26/h11,20-22,27,30H,7-10H2,1-6H3/t11?,20-,21+,22+,24-/m1/s1 2-[(4bS,8aS,9S,10S)-10-acetyloxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate 448.21 14193972 BXGC0021566 NSC409905 C55H71N4O6.Mg NSMUHPMZFPKNMZ-HXAPHQIMSA-O COC(=O)C1C(=O)C2=C(C)C3=CC4=C(CC)C(=CO)C(=[NH+]4)C=c4[n-]c(=CC5=[NH+]C(=C1C2=N3)C(CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)C5C)c(C)c4C=C.[Mg+2] InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,1 909.54 22525622 BXGC0021567 (13alpha)-3alpha-Hydroxyursan-28-oic acid C30H50O3 USGWNZHHTABDDB-ZYFNIYRLSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O InChI=1S/C30H50O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aR,6bR,8aR,10R,12aR,14aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene-4a-carboxylic acid 458.38 100973318 BXGC0021568 n.a C17H14O4 OTLLWVCLQKVXKG-UHFFFAOYSA-N COc1cc2c(cc1OC)C(=O)c1c(C2=O)c(C)ccc1 InChI=1S/C17H14O4/c1-9-5-4-6-10-15(9)17(19)12-8-14(21-3)13(20-2)7-11(12)16(10)18/h4-8H,1-3H3 282.09 BXGC0021569 [(2S,3R,4R,5R)-4-(Hydroxymethyl)-2,5-Bis(7-Methoxy-1,3-Benzodioxol-5-Yl)Oxolan-3-Yl]Methyl Acetate C24H26O10 YPQDTAINIDFHAR-WWLNLUSPSA-N OC[C@H]1[C@H](COC(=O)C)[C@H](O[C@H]1c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2 InChI=1S/C24H26O10/c1-12(26)29-9-16-15(8-25)21(13-4-17(27-2)23-19(6-13)30-10-32-23)34-22(16)14-5-18(28-3)24-20(7-14)31-11-33-24/h4-7,15-16,21-22,25H,8-11H2,1-3H3/t15-,16-,21-,22+/m0/s1 [(2S,3R,4R,5R)-4-(hydroxymethyl)-2,5-bis(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate 474.15 11554672 50250270 CHEMBL490350 BXGC0021570 endocrocin C16H10O7 UZOHDKGTYVTYDZ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)C(=O)O InChI=1S/C16H10O7/c1-5-2-7-12(14(20)10(5)16(22)23)15(21)11-8(13(7)19)3-6(17)4-9(11)18/h2-4,17-18,20H,1H3,(H,22,23) 1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid 314.04 160483 BXGC0021571 n.a C56H90O27 AEKGKMGQTMOBKE-ZKJDZDKISA-N OC[C@@]1(C)[C@H](O[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H](O)C[C@]2([C@H]1CC[C@]1([C@H]2CC=C2[C@@]1(C)C[C@H](O)[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1OC1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O[C@H]1OC InChI=1S/C56H90O27/c1-22-38(78-44-37(69)39(27(61)18-74-44)79-48-41(70)55(73,20-58)21-76-48)33(65)36(68)45(77-22)80-40-31(63)26(60)17-75-47(40)83-49(72)56-13-12-50(2,3)14-24(56)23-8-9-29-51(4)15-25(59)42(81-46-35(67)32(64)34(66)43(71)82-46)52(5,19-57)28(51 1194.57 BXGC0021572 (+)-Galbacin C20H20O5 QFUXQRHAJWXPGP-IIBDXVJDSA-N C[C@H]1[C@@H](O[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1 5-[(2R,3R,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 340.13 442873 BXGC0021573 hirusutolide C16H20O5 JXOSBNBCTRYGNH-JHMSBIDHSA-N COC(=O)/C/1=C/C[C@H]2[C@H](C[C@@]3([C@@H](CC1)O3)C)OC(=O)C2=C InChI=1S/C16H20O5/c1-9-11-6-4-10(15(18)19-3)5-7-13-16(2,21-13)8-12(11)20-14(9)17/h4,11-13H,1,5-8H2,2-3H3/b10-4+/t11-,12+,13-,16-/m1/s1 292.13 44579872 CHEMBL489197 BXGC0021574 n.a C34H42O11 YACUINUOCLLMGT-WSPYGXJHSA-N CO[C@@H]1[C@H]2C[C@H]3[C@@]4([C@H]1C(=O)c1c(O4)c(C[C@@H](C(O)(C)C)O)c4c(c1O)C=CC(O4)(C)C)[C@](C2=O)(C/C=C(\C(=O)O)/C)OC3(C)C InChI=1S/C34H42O11/c1-15(29(39)40)9-12-33-28(38)18-13-19(32(6,7)45-33)34(33)22(27(18)42-8)24(37)21-23(36)16-10-11-30(2,3)43-25(16)17(26(21)44-34)14-20(35)31(4,5)41/h9-11,18-20,22,27,35-36,41H,12-14H2,1-8H3,(H,39,40)/b15-9-/t18-,19-,20+,22+,27-,33-,34-/m1/ 626.27 BXGC0021575 Sophoraflavanone A C25H28O5 GOAUTULGLLBZSR-YLLUOSTHSA-N C/C(=C\Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)/CCC=C(C)C InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-21(28)24-22(29)14-23(30-25(19)24)17-8-10-18(26)11-9-17/h5,7-11,13,23,26-28H,4,6,12,14H2,1-3H3/b16-7+/t23-/m0/s1 (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 408.19 6475921 50339156 CHEMBL490697 BXGC0021576 falcarinol C17H24O UGJAEDFOKNAMQD-KHPPLWFESA-N CCCCCCC/C=C\CC#CC#CC(C=C)O InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10- (9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol 244.18 5283273 BXGC0021577 SaikosaponinD C42H68O13 KYWSCMDFVARMPN-DISCDMJRSA-N OCC1OC(OC2[C@@H](O)[C@@H](O[C@@H](C2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC34[C@@]2(C)CC([C@@]2(C4CC(C)(C)CC2)CO3)O)C)C)[C@@H](C(C1O)O)O InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22?,23-,2 780.47 71581504 BXGC0021578 n.a C16H10N2O2 COHYTHOBJLSHDF-UHFFFAOYSA-N O=C1c2ccccc2NC1=C1Nc2c(C1=O)cccc2 InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H 2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one 262.07 50310357 BXGC0021579 Machilol C15H26O WMOPMQRJLLIEJV-WFASDCNBSA-N CC1=C2C[C@H](CC[C@@]2(CCC1)C)C(O)(C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m0/s1 2-[(2S,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol 222.2 91730386 BXGC0021580 n.a C20H30O8 QOSNJOGSMDVGIL-PNXXDQMDSA-N CC[C@H](C(=O)O[C@H]1C[C@@](C)(O)[C@@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@]([C@H]([C@H]3O2)O)(C)O)C InChI=1S/C20H30O8/c1-6-8(2)16(22)26-10-7-18(4,24)20-13(12-11(10)9(3)17(23)27-12)19(5,25)14(21)15(20)28-20/h8-15,21,24-25H,6-7H2,1-5H3/t8-,9+,10+,11-,12+,13+,14+,15-,18-,19+,20+/m1/s1 398.19 BXGC0021581 2-(4-Hydroxybenzyl)-2-butenedioic acid C11H10O5 MJCJTSKXDTXRHF-VURMDHGXSA-N OC(=O)/C=C(\C(=O)O)/Cc1ccc(cc1)O InChI=1S/C11H10O5/c12-9-3-1-7(2-4-9)5-8(11(15)16)6-10(13)14/h1-4,6,12H,5H2,(H,13,14)(H,15,16)/b8-6- (Z)-2-[(4-hydroxyphenyl)methyl]but-2-enedioic acid 222.05 15834321 BXGC0021582 Diesaconitine C35H49NO12 MGTJNQWIXFSPLC-JYVHZSNQSA-N COCC12CN(CC)[C@H]3C4(C2C(OC)C3C2(C3C4CC(C3OC(=O)c3ccc(cc3)OC)([C@@H]([C@@H]2O)OC)O)OC(=O)C)C(CC1O)OC InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20?,21?,22?,23?,24?,25?,26?,27-,28+,29? 675.33 27806 BXGC0021583 Weisiensin A C26H36O9 QTLPNFQMZWBMDF-LYVLPCRDSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)O)(C)C)O)C(=O)C2=C InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1 492.24 14355978 CHEMBL486058 BXGC0021584 n.a C40H58O2 ISCBDXCFSQTDNI-LICHQCLTSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1[C@H](C)C[C@@H](CC1(C)C)O)\C InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,33,35-37,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,35+,36 570.44 BXGC0021585 n.a C32H40N4 JIYVGYPPSVHWNN-UDNBHOFDSA-N CNCCc1c(C=C[C@@]2(C)C[C@@H](c3n2c2ccccc2c3CCNC)C=C(C)C)[nH]c2c1cccc2 InChI=1S/C32H40N4/c1-22(2)20-23-21-32(3,36-30-13-9-7-11-26(30)27(31(23)36)16-19-34-5)17-14-29-25(15-18-33-4)24-10-6-8-12-28(24)35-29/h6-14,17,20,23,33-35H,15-16,18-19,21H2,1-5H3/t23-,32-/m0/s1 480.33 BXGC0021586 n.a C19H27ClO7 SKUDQVAPWPVZPH-HFDQNHLESA-N O=C(C(C)C)O[C@H]1C[C@@](C)(O)[C@]23[C@]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)(Cl)[C@@](C[C@@H]3O2)(C)O InChI=1S/C19H27ClO7/c1-8(2)14(21)25-10-6-17(5,24)19-11(27-19)7-16(4,23)18(19,20)13-12(10)9(3)15(22)26-13/h8-13,23-24H,6-7H2,1-5H3/t9-,10-,11-,12+,13-,16-,17+,18+,19+/m0/s1 402.14 BXGC0021587 (3R)-Vestitol 7-glucoside C22H26O9 NJODPRHPJQYTHX-NOIBPXHHSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](C3)c2ccc(cc2O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O9/c1-28-13-4-5-15(16(24)7-13)12-6-11-2-3-14(8-17(11)29-10-12)30-22-21(27)20(26)19(25)18(9-23)31-22/h2-5,7-8,12,18-27H,6,9-10H2,1H3/t12-,18+,19+,20-,21+,22+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 434.16 101938902 BXGC0021588 Damara-20(22), 24-dien-3, 6, 12-trine C30H50O3 JKPOYAJYRYOGBN-SQORPJEFSA-N CC(=CC/C=C(\[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)/C)C InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10-11,20-26,31-33H,9,12-17H2,1-8H3/b19-11-/t20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 458.38 46887682 50317534 CHEMBL1096728 BXGC0021589 zizyphine A C33H49N5O6 NXCUAFMNFVTKHA-YEEQOOFQSA-N CC[C@@H]([C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N1CCC[C@H]1C(=N/C=C\c1ccc(O2)cc1OC)O)N=C([C@H]([C@H](CC)C)N(C)C)O)C InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-, 611.37 6324833 BXGC0021590 1-O-[3-O-(3-Methoxy-4-hydroxycinnamoyl)-beta-D-fructofuranosyl]-beta-D-fructofuranosyl 6-O-(3-methoxy-4-hydroxycinnamoyl)-alpha-D-glucopyranoside C38H48O22 VQFZRMDCACACGU-VPWNXCHESA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO[C@]4(CO)O[C@@H]([C@H]([C@@H]4OC(=O)/C=C/c4ccc(c(c4)OC)O)O)CO)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C38H48O22/c1-52-22-11-18(3-7-20(22)42)5-9-27(44)54-15-26-29(46)32(49)33(50)36(56-26)60-38(34(51)30(47)24(13-39)59-38)17-55-37(16-41)35(31(48)25(14-40)58-37)57-28(45)10-6-19-4-8-21(43)23(12-19)53-2/h3-12,24-26,29-36,39-43,46-51H,13-17H2,1-2H3/b9-5 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydro 856.26 101414919 BXGC0021591 ciliatoside A C36H40O19 WTNBRCRYRLAZFO-QHBOCLNLSA-N COc1cc2c(cc1OC)c(O[C@@H]1OC[C@]([C@H]1O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)(O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(c2c2ccc3c(c2)OCO3)C(=O)OC1 InChI=1S/C36H40O19/c1-45-21-6-15-16(7-22(21)46-2)30(17-8-47-32(43)25(17)24(15)14-3-4-20-23(5-14)53-13-52-20)54-35-31(55-34-29(42)27(40)19(38)10-49-34)36(44,12-51-35)11-50-33-28(41)26(39)18(37)9-48-33/h3-7,18-19,26-29,31,33-35,37-42,44H,8-13H2,1-2H3/t18-,1 776.22 44559771 CHEMBL502183 BXGC0021592 Vitamin B 6 C8H12NO5P RBCOYOYDYNXAFA-UHFFFAOYSA-L [O-]c1c(C)c(COP(=O)(O)[O-])cnc1C InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)/p-2 (5-hydroxy-4,6-dimethylpyridin-3-yl)methyl phosphate 231.03 104817 BXGC0021593 (R,5E,9E)-8-Methoxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan C16H22O2 NWLNPDFDTSFGEU-JBMXZMKISA-N CO[C@@H]1C/C(=C/Cc2c(C/C(=C/1)/C)occ2C)/C InChI=1S/C16H22O2/c1-11-5-6-15-13(3)10-18-16(15)9-12(2)8-14(7-11)17-4/h5,8,10,14H,6-7,9H2,1-4H3/b11-5+,12-8+/t14-/m1/s1 (5E,8R,9E)-8-methoxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan 246.16 91711711 BXGC0021594 n.a C34H30O15 MSKVJEAKVWAQTA-YOWOTECTSA-N O=C(O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32-,34+/m1/s1 678.16 BXGC0021595 2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene C30H50 YYGNTYWPHWGJRM-FZSSMNSJSA-N C/C(=C/CC/C=C(/CC/C=C(\CCC=C(C)C)/C)\C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17-,28-18+,29-23+,30-24- (6Z,10E,14Z,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene 410.39 25244109 BXGC0021596 10-Deacetylyunnanaxane C29H44O8 OKVOKMSHJWDUMH-CQXATDKJSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)C[C@@H](C2=C(C[C@@H]([C@@H]1C2(C)C)OC(=O)C(C(O)C)C)C)O)OC(=O)C InChI=1S/C29H44O8/c1-14-12-22(37-27(34)15(2)17(4)30)25-26(36-19(6)32)24-16(3)21(35-18(5)31)10-11-29(24,9)13-20(33)23(14)28(25,7)8/h15,17,20-22,24-26,30,33H,3,10-13H2,1-2,4-9H3/t15?,17?,20-,21-,22-,24-,25-,26-,29-/m0/s1 520.3 10697302 BXGC0021597 6-desmethyl-sideroxylin C17H14O5 IFIBDPUYMKDGNN-UHFFFAOYSA-N COc1cc(O)c2c(c1C)oc(cc2=O)c1ccc(cc1)O InChI=1S/C17H14O5/c1-9-14(21-2)7-12(19)16-13(20)8-15(22-17(9)16)10-3-5-11(18)6-4-10/h3-8,18-19H,1-2H3 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-methylchromen-4-one 298.08 56665369 CHEMBL1819402 BXGC0021598 n.a C26H28O13 XPTBWNONWRJVGI-BZNBQQBJSA-N OC[C@@H]1Oc2ccc3c(c2O[C@H]1c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)oc(=O)cc3 InChI=1S/C26H28O13/c1-33-14-7-12(8-15(34-2)24(14)39-26-21(32)20(31)19(30)16(9-27)36-26)22-17(10-28)35-13-5-3-11-4-6-18(29)37-23(11)25(13)38-22/h3-8,16-17,19-22,26-28,30-32H,9-10H2,1-2H3/t16-,17+,19-,20+,21-,22+,26+/m1/s1 548.15 BXGC0021599 Taxchinin M C35H44O13 JHNLDSGPFLFXKC-SZBOGCPYSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C InChI=1S/C35H44O13/c1-17-23(44-18(2)36)15-34(32(6,7)42)26(17)27(40)29(47-31(41)22-12-10-9-11-13-22)33(8)24(45-19(3)37)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3/t23-,24-,25+,27+,28-,29-,30-,33+,34-,35-/m0/s1 672.28 10794584 BXGC0021600 Ilepcimide C15H17NO3 BLPUOQGPBJPXRL-FNORWQNLSA-N O=C(N1CCCCC1)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+ (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one 259.12 641115 50415871 CHEMBL118478 BXGC0021601 haemodorol C19H12O6 RKEVKIMMOMGXDS-UHFFFAOYSA-N COc1c(O)cc2c3c1c(ccc3C(=O)OC2=O)c1ccc(cc1)O InChI=1S/C19H12O6/c1-24-17-14(21)8-13-15-12(18(22)25-19(13)23)7-6-11(16(15)17)9-2-4-10(20)5-3-9/h2-8,20-21H,1H3 336.06 44179580 CHEMBL562656 BXGC0021602 napelline C22H33NO3 AZAZKLKDEOMJBJ-WGKFTTAGSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](CC23)[C@]12C4C[C@@H](C(C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13-,14-,15?,16?,17-,18?,19+,20-,21-,22-/m0/s1 359.25 118701206 BXGC0021603 Ceanothenic Acid C29H42O4 CMDOQXSBVNWCEM-AKDRKZOISA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)C=CC1(C)C)C(=O)O InChI=1S/C29H42O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h13-14,18-22H,1,7-12,15-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20-,21+,22+,26-,27+,28-,29+/m0/s1 454.31 71451218 CHEMBL2151978 BXGC0021604 Neodiosmin C28H32O15 VCCNKWWXYVWTLT-OHWCQILZSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)OC)C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24-,25?,26?,27-,28+/m0/s1 7-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one 608.17 44258230 BXGC0021605 Diacetic acid [(9S,10S)-2-oxo-8,8-dimethyl-9,10-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran]-9,10-diyl ester C18H18O7 YJOWXMGENDGFDH-IRXDYDNUSA-N CC(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C)(C)C InChI=1S/C18H18O7/c1-9(19)22-16-14-12(25-18(3,4)17(16)23-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3/t16-,17-/m0/s1 [(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate 346.11 21668701 CHEMBL444434 BXGC0021606 Cymarine C30H44O9 XQCGNURMLWFQJR-UHFFFAOYSA-N COC1CC(OC2CCC3(C(C2)(O)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)OC(C1O)C InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3 5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 548.3 539061 BXGC0021607 (+)-angchibangkine C35H34N2O5 TWWDQMZTYKXKKW-SVBPBHIXSA-N COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C)C InChI=1S/C35H34N2O5/c1-36-12-10-22-17-30-31-19-25(22)26(36)14-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38)15-27-33-23(11-13-37(27)2)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1 562.25 10602988 CHEMBL524668 BXGC0021608 Scheffoleoside E C66H106O33 DDDMOKRUFAPSQY-HRIIJUAJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@H](C(=O)O)[C@H]([C@@H]([C@H]5O[C@@H]5O[C@H](CO)[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C) InChI=1S/C66H106O33/c1-24-34(70)38(74)45(81)55(89-24)95-49-29(22-69)92-54(48(84)44(49)80)88-23-30-37(73)40(76)47(83)57(93-30)99-60(87)66-17-15-61(2,3)19-26(66)25-9-10-32-63(6)13-12-33(62(4,5)31(63)11-14-65(32,8)64(25,7)16-18-66)94-59-52(43(79)42(78)50(96- (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a, 1426.66 101675600 BXGC0021609 D-Campholic acid C10H18O2 JDFOIACPOPEQLS-XVKPBYJWSA-N C[C@H]1CC[C@@](C1(C)C)(C)C(=O)O InChI=1S/C10H18O2/c1-7-5-6-10(4,8(11)12)9(7,2)3/h7H,5-6H2,1-4H3,(H,11,12)/t7-,10-/m0/s1 (1R,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid 170.13 7054089 BXGC0021610 Hastifolin A C29H36O6 XUCHSKQSPPPTKL-DASRDWRSSA-N O=C(O[C@H]1C[C@](C)(O)[C@]([C@@H]2[C@]1(C)[C@]1(CCC2)CO1)(C)CCC1=CC(=O)OC1)/C=C/c1ccccc1 InChI=1S/C29H36O6/c1-26(15-13-21-16-25(31)33-18-21)22-10-7-14-29(19-34-29)28(22,3)23(17-27(26,2)32)35-24(30)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,16,22-23,32H,7,10,13-15,17-19H2,1-3H3/b12-11+/t22-,23+,26-,27+,28+,29+/m1/s1 [(1S,3S,4R,4aR,8R,8aS)-3-hydroxy-3,4,8a-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (E)-3-phenylprop-2-enoate 480.25 50908025 BXGC0021611 10-O-trans-p-Caffeoylcatalpol C24H28O13 KBOTWAVXBMSURT-UTOUBEBWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)/C=C/c4ccc(c(c4)O)O)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O13/c25-8-14-18(30)19(31)20(32)23(35-14)36-22-16-11(5-6-33-22)17(29)21-24(16,37-21)9-34-15(28)4-2-10-1-3-12(26)13(27)7-10/h1-7,11,14,16-23,25-27,29-32H,8-9H2/b4-2+/t11-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 524.15 101937998 BXGC0021612 Panduratin H C20H26O2 OYRJVROOPLKPTA-CEXWTWQISA-N COC(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C InChI=1S/C20H26O2/c1-14(2)10-12-17-15(3)11-13-18(19(17)20(21)22-4)16-8-6-5-7-9-16/h5-11,17-19H,12-13H2,1-4H3/t17-,18+,19-/m1/s1 methyl (1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-ene-1-carboxylate 298.19 24864449 BXGC0021613 15-Deoxyoxalicine A C30H33NO5 CJORFNNKBJQFSW-URPBTUBFSA-N O=C1CC[C@@]2(CO1)[C@@H](CC[C@@]1([C@@H]2CC=C([C@@]21Oc1c(C2)c(=O)oc(c1)c1cccnc1)C)C)C(=C)C InChI=1S/C30H33NO5/c1-18(2)22-9-11-28(4)25(29(22)12-10-26(32)34-17-29)8-7-19(3)30(28)15-21-24(36-30)14-23(35-27(21)33)20-6-5-13-31-16-20/h5-7,13-14,16,22,25H,1,8-12,15,17H2,2-4H3/t22-,25-,28+,29+,30-/m0/s1 487.24 21593947 BXGC0021614 Yuanhuaoate C C32H44O11 OHDFEAPOLLGWDM-ZHUQTDIUSA-N CCCCC/C=C/C=C/C(=O)O[C@H]1[C@H]2[C@H]3O[C@@]3(CO)[C@@H]([C@@]3([C@@H]([C@@]2(O)[C@H]([C@@H]([C@@]1(O)C(=C)C)OC(=O)C)C)C=C(C3=O)C)O)O InChI=1S/C32H44O11/c1-7-8-9-10-11-12-13-14-22(35)42-27-23-26-29(16-33,43-26)28(37)32(40)21(15-18(4)24(32)36)31(23,39)19(5)25(41-20(6)34)30(27,38)17(2)3/h11-15,19,21,23,25-28,33,37-40H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21+,23+,25-,26+,27-,28-,29+,30- 604.29 46836364 BXGC0021615 n.a C28H36O2 FLMDVQMCMIGPEK-XBECTBFPSA-N CC1=CC[C@]2([C@@H](C1)[C@@]1(C)CC[C@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26-,27-,28-/m1/s1 404.27 BXGC0021616 2alpha-(3,4,5-Trimethoxyphenyl)-4beta-(3,4,5-trimethoxybenzoyl)tetrahydrofuran-3alpha-methanol C24H30O9 OSSWRYDRMYTQHI-ZMPRRUGASA-N OC[C@@H]1[C@H](CO[C@@H]1c1cc(OC)c(c(c1)OC)OC)C(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H30O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21(26)16-12-33-22(15(16)11-25)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,22,25H,11-12H2,1-6H3/t15-,16+,22-/m1/s1 [(3R,4S,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone 462.19 23649711 BXGC0021617 8-Hydroxy-10-hydrosweroside C16H24O10 MYQCQYWRQBLOTC-WUBGXZNDSA-N OC[C@H]1O[C@@H](OC2OC=C3C(C2C(O)C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-6(18)10-7-2-3-23-14(22)8(7)5-24-15(10)26-16-13(21)12(20)11(19)9(4-17)25-16/h5-7,9-13,15-21H,2-4H2,1H3/t6?,7?,9-,10?,11-,12+,13-,15?,16+/m1/s1 4-(1-hydroxyethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one 376.14 5318226 BXGC0021618 falcarindiol C17H24O2 QWCNQXNAFCBLLV-OQDIJTRPSA-N CCCCCCC/C=C\[C@H](C#CC#C[C@H](C=C)O)O InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m0/s1 (3S,8R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol 260.18 92043364 BXGC0021619 p-Menth-1(7)-en-2-one C10H16O QIHBCMQXRORFNY-UHFFFAOYSA-N CC(C1CCC(=C)C(=O)C1)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h7,9H,3-6H2,1-2H3 2-methylidene-5-propan-2-ylcyclohexan-1-one 152.12 557612 BXGC0021620 5,6-Dihydro-1,4-dimethyl-7-ethylazulene C14H18 GMAWSFXIELFLDC-UHFFFAOYSA-N CCC1=CC2=C(C)C=CC2=C(CC1)C InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h6,8-9H,4-5,7H2,1-3H3 7-ethyl-1,4-dimethyl-5,6-dihydroazulene 186.14 85705095 BXGC0021621 Parthenin C15H18O4 LLQCRTZROWMVOL-JISBIHODSA-N O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione 262.12 442288 CHEMBL401149 BXGC0021622 3'-Isobutyryloxy-O-acetyl-2',3'-dihydro-oroselol C20H22O7 GUWOWSAGEMNEHI-UHFFFAOYSA-N CC(=O)OC(C1Oc2c(C1OC(=O)C(C)C)c1oc(=O)ccc1cc2)(C)C InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(24-18(17)20(4,5)27-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3 [8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylpropanoate 374.14 5318519 BXGC0021623 1,4,7-trihydroxy-2-methoxy-6-methylanthracene-9,10-dione C16H12O6 HUFZYYGFQYHTGV-UHFFFAOYSA-N COc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1)O)C InChI=1S/C16H12O6/c1-6-3-7-8(4-9(6)17)15(20)13-12(14(7)19)10(18)5-11(22-2)16(13)21/h3-5,17-18,21H,1-2H3 1,4,7-trihydroxy-2-methoxy-6-methylanthracene-9,10-dione 300.06 54752971 BXGC0021624 tenuifolin C36H56O12 DBJLNNAUDGIUAE-HGSCIFNISA-N OC[C@H]1O[C@@H](OC2C(O)C[C@]3(C([C@]2(C)C(=O)O)CC[C@@]2(C3CC=C3[C@@]2(CO)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19?,20?,21-,22?,23?,24-,25+,26-,2 (4S,6aR,6bR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 680.38 86287422 BXGC0021625 MC-141 C21H22O6 CDCIKAPGWWMGGE-BQYQJAHWSA-N COc1c(ccc2c1C(=O)OCc1c(O2)c(O)cc(c1)C)/C=C/C(O)(C)C InChI=1S/C21H22O6/c1-12-9-14-11-26-20(23)17-16(27-18(14)15(22)10-12)6-5-13(19(17)25-4)7-8-21(2,3)24/h5-10,22,24H,11H2,1-4H3/b8-7+ 6-hydroxy-2-[(E)-3-hydroxy-3-methylbut-1-enyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one 370.14 9896819 BXGC0021626 saccharose C12H22O11 CZMRCDWAGMRECN-GCGUNJLOSA-N OCC1OC(C(C1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5?,6-,7?,8+,9-,10?,11-,12?/m1/s1 (2R,3R,4S,5S,6R)-2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 342.12 91692850 BXGC0021627 Fluoridoside C9H18O8 AQTKXCPRNZDOJU-NXRLNHOXSA-N OCC(O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6+,7+,8-,9+/m1/s1 (2S,3R,4S,5R,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol 254.1 9816473 BXGC0021628 Vulgarsaponin B C40H64O11 DEJZBLSEQHTJRX-IWVOJEJNSA-N CCCC(=O)OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CC(C2(C3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H64O11/c1-8-9-29(43)49-20-24-30(44)31(45)32(46)33(50-24)51-28-13-14-36(4)25(37(28,5)21-41)12-15-38(6)26(36)11-10-22-23-18-35(2,3)16-17-40(23,34(47)48)27(42)19-39(22,38)7/h10,23-28,30-33,41-42,44-46H,8-9,11-21H2,1-7H3,(H,47,48)/t23?,24-,25?,26? 10-[(2R,3R,4S,5S,6R)-6-(butanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 720.44 5315276 BXGC0021629 azadirachtin C35H44O16 FTNJWQUOZFUQQJ-NDAWSKJSSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,2 720.26 5281303 CHEMBL509309 BXGC0021630 beta-Longipinene C15H24 DQOVXHMHLOWECL-UHFFFAOYSA-N C=C1CCC2C3C1C2(C)CCCC3(C)C InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h11-13H,1,5-9H2,2-4H3 204.19 25203064 BXGC0021631 Coniine C8H17N NDNUANOUGZGEPO-QMMMGPOBSA-N CCC[C@H]1CCCCN1 InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1 (2S)-2-propylpiperidine 127.14 441072 CHEMBL2287063 BXGC0021632 n.a C54H42O36 ZCCKFMMFFUTAKO-IWLHOOGLSA-N OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O[C@H]2O[C@H](CO)[C@H]([C@H]3[C@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O InChI=1S/C54H42O36/c55-8-23-35(69)43-45(87-50(79)13-5-19(60)32(66)39(73)27(13)25-11(48(77)85-43)3-17(58)30(64)37(25)71)53(83-23)89-47(76)10-1-16(57)29(63)22(2-10)82-42-15(7-21(62)34(68)41(42)75)52(81)90-54-46-44(36(70)24(9-56)84-54)86-49(78)12-4-18(59)31( 1266.15 BXGC0021633 Prenyl 6-O-alpha-L-arabinopyranosyl beta-D-glucopyranoside C16H28O10 NYSQQJIJJJAWCE-UQSUZELCSA-N CC(=CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C16H28O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h3,8-22H,4-6H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1 (2R,3R,4S,5S,6R)-2-(3-methylbut-2-enoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 380.17 101695746 BXGC0021634 Piperitone oxide C10H16O2 IAFONZHDZMCORS-QNSHHTMESA-N CC([C@H]1CC[C@]2([C@@H](C1=O)O2)C)C InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3/t7-,9-,10+/m1/s1 (1S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one 168.12 6430800 BXGC0021635 n.a C21H30O5 PRKBLPCDOOARTE-BHVCSQLQSA-N COc1c(O)c2c(c(c1C(C)C)O)C(=O)C[C@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C21H30O5/c1-10(2)14-17(24)15-11(22)9-12-20(3,4)13(23)7-8-21(12,5)16(15)18(25)19(14)26-6/h10,12-13,23-25H,7-9H2,1-6H3/t12-,13+,21+/m1/s1 362.21 BXGC0021636 2-[(2R,6S)-1-Methyl-6-Phenacylpiperidin-2-Yl]-1-Phenylethanone C22H25NO2 IDEMKXUAULKYJV-BGYRXZFFSA-N CN1[C@H](CCC[C@H]1CC(=O)c1ccccc1)CC(=O)c1ccccc1 InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+ 2-[(2R,6S)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanone 335.19 442647 CHEMBL331161 BXGC0021637 7-Deacetyl-7-benzoylepoxyazadiradione C33H36O6 NHRKCWIDMHBOOY-CRMKCTJSSA-N O=C(c1ccccc1)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)[C@H]([C@@]3(CC2)C)c1ccoc1)C InChI=1S/C33H36O6/c1-29(2)22-17-24(38-28(36)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)26(35)27-33(31,32)39-27/h6-10,12-14,16,18,21-22,24-25,27H,11,15,17H2,1-5H3/t21-,22+,24-,25-,27-,30-,31+,32+,33-/m1/s1 528.25 52951893 CHEMBL1774391 BXGC0021638 ailantinol E C21H24O7 RSBGJWBXFGBAHB-ORNHATPOSA-N COC[C@]12[C@@H]3OC(=O)C[C@H]1[C@]1([C@@]4(C3)[C@]3([C@@H]2C(=O)[C@@]1([C@@]3(O)C(=O)C=C4C)O)C)C InChI=1S/C21H24O7/c1-9-5-11(22)20(25)17(3)14-15(24)21(20,26)16(2)10-6-13(23)28-12(7-19(9,16)17)18(10,14)8-27-4/h5,10,12,14,25-26H,6-8H2,1-4H3/t10-,12+,14-,16-,17+,18+,19-,20+,21+/m0/s1 388.15 101236717 BXGC0021639 Helilandin B C18H18O5 PSHNFUINYKNYTK-MDZDMXLPSA-N COc1c(C(=O)/C=C/c2ccccc2)c(O)cc(c1OC)OC InChI=1S/C18H18O5/c1-21-15-11-14(20)16(18(23-3)17(15)22-2)13(19)10-9-12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+ (E)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)-3-phenylprop-2-en-1-one 314.12 6440432 BXGC0021640 Verimol K C14H12O4 UONCJNZKQVIGHS-UHFFFAOYSA-N O=C(c1c(O)cccc1O)OCc1ccccc1 InChI=1S/C14H12O4/c15-11-7-4-8-12(16)13(11)14(17)18-9-10-5-2-1-3-6-10/h1-8,15-16H,9H2 benzyl 2,6-dihydroxybenzoate 244.07 10586364 BXGC0021641 n.a C15H10N2O3 ILOVPHAVPOMHFG-UHFFFAOYSA-N COc1ccc2c(c1O)c1ccnc3c1n2c(=O)cc3 InChI=1S/C15H10N2O3/c1-20-11-4-3-10-13(15(11)19)8-6-7-16-9-2-5-12(18)17(10)14(8)9/h2-7,19H,1H3 266.07 BXGC0021642 methyl linoleate C19H34O2 WTTJVINHCBCLGX-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3 methyl octadeca-9,12-dienoate 294.26 8203 BXGC0021643 ethanol C2H4O JVKQHDUTAFISFX-UHFFFAOYSA-N C[C]O InChI=1S/C2H4O/c1-2-3/h3H,1H3 ethanol 46.04 11262180 BXGC0021644 Melialactone C30H50O4 APZNVRCWPFKPAS-RHRKQGQCSA-N CC(C[C@@H]1OC(=O)[C@H](C1)[C@@H]1CCC2C1(C)CCC1[C@@]2(C)C(O)CC2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O4/c1-17(2)14-18-15-19(26(33)34-18)20-8-9-21-28(20,5)12-10-22-29(6)13-11-24(31)27(3,4)23(29)16-25(32)30(21,22)7/h17-25,31-32H,8-16H2,1-7H3/t18-,19+,20-,21?,22?,23?,24-,25?,28?,29+,30-/m0/s1 (3R,5S)-3-[(3S,8S,10S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylpropyl)oxolan-2-one 474.37 6325611 BXGC0021645 n.a C20H28O4 GXJDGTHMUZRSEA-AFHBHXEDSA-N CC(CC(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)C InChI=1S/C20H28O4/c1-11(2)8-17(22)24-19-18-12(3)10-23-16(18)9-14-15(21)7-6-13(4)20(14,19)5/h10-11,13-14,19H,6-9H2,1-5H3/t13-,14-,19+,20+/m0/s1 332.2 BXGC0021646 n.a C23H32O5 PLIRGXSBVYCXHC-HZPDHXFCSA-N OCC[C@H]([C@H](C(c1ccc(c(c1)OC)OC)c1ccc(c(c1)OC)OC)C)C InChI=1S/C23H32O5/c1-15(11-12-24)16(2)23(17-7-9-19(25-3)21(13-17)27-5)18-8-10-20(26-4)22(14-18)28-6/h7-10,13-16,23-24H,11-12H2,1-6H3/t15-,16-/m1/s1 388.22 BXGC0021647 Delavaine C20H23NO5 PUSOZTGNPFHUMX-UHFFFAOYSA-N COC1=C(OC)C(=O)CC23C1(CCc1c3cc3c(c1)OCO3)N(C)CC2 InChI=1S/C20H23NO5/c1-21-7-6-19-10-14(22)17(23-2)18(24-3)20(19,21)5-4-12-8-15-16(9-13(12)19)26-11-25-15/h8-9H,4-7,10-11H2,1-3H3 357.16 360850 BXGC0021648 Bridelionoside B C19H34O9 XZRJEYQBLXDNNU-FTAIXVFKSA-N OC[C@@H]1O[C@H](O[C@@H](/C=C/[C@]2(O)C(C)(C)C[C@H](C[C@]2(C)O)O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+,14-,15+,16+,18+,19+/m1/s1 (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S,2S,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol 406.22 53326026 CHEMBL1643085 BXGC0021649 Xindongnin K C21H32O6 SWOWNYLHRGSEJD-QLQTYUOJSA-N COC[C@@H]1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)(C2)[C@@H](O)C(=O)[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)O)O InChI=1S/C21H32O6/c1-19(2)13(23)5-6-20(3)15-12(22)7-10-8-21(15,17(25)11(10)9-27-4)18(26)14(24)16(19)20/h10-13,15-16,18,22-23,26H,5-9H2,1-4H3/t10-,11-,12+,13+,15+,16-,18+,20+,21+/m1/s1 380.22 11199864 BXGC0021650 Pongaglabrone C18H10O5 OLRNTGNFKYRPHW-UHFFFAOYSA-N O=c1cc(oc2c1ccc1c2cco1)c1ccc2c(c1)OCO2 InChI=1S/C18H10O5/c19-13-8-16(10-1-3-15-17(7-10)22-9-21-15)23-18-11(13)2-4-14-12(18)5-6-20-14/h1-8H,9H2 2-(1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one 306.05 10957726 CHEMBL583961 BXGC0021651 Cnidium lactone C12H18O2 MJPMPMZXJIZPRE-UHFFFAOYSA-N CCCCC1OC(=O)C2C1=CCCC2 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h6,10-11H,2-5,7-8H2,1H3 3-butyl-5,6,7,7a-tetrahydro-3H-2-benzofuran-1-one 194.13 5315981 BXGC0021652 n.a C27H22O19 CXTMLIMZRPKULL-BOUNHRALSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)C([C@]3([C@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)O)(O)O)O InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15-,18+,19-,21-,25+,27-/m1/s1 650.08 BXGC0021653 Lactarorufin B C15H22O5 DBKIEMOKQWYZOA-ONAWRNRTSA-N OC[C@]1(C)C[C@@H]2[C@H](C1)[C@@](C)(O)CC1=C([C@H]2O)COC1=O InChI=1S/C15H22O5/c1-14(7-16)3-9-11(5-14)15(2,19)4-8-10(12(9)17)6-20-13(8)18/h9,11-12,16-17,19H,3-7H2,1-2H3/t9-,11+,12+,14-,15+/m1/s1 (5S,5aS,7R,8aR,9S)-5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 282.15 14488475 BXGC0021654 erythrocentaurin C10H8O3 TUADBWMDDLWUME-UHFFFAOYSA-N O=Cc1cccc2c1CCOC2=O InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2 1-oxo-3,4-dihydroisochromene-5-carbaldehyde 176.05 191120 CHEMBL3397161 BXGC0021655 Atractyloside E C32H54O16 QSTRBHATEJGVOL-ZDOMXZHHSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@]3([C@@H](C2)C(=C)C[C@@H](C3)O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H54O16/c1-14-7-16(45-27-24(39)23(38)21(36)19(47-27)11-43-29-26(41)32(42,12-34)13-44-29)9-31(4)6-5-15(8-17(14)31)30(2,3)48-28-25(40)22(37)20(35)18(10-33)46-28/h15-29,33-42H,1,5-13H2,2-4H3/t15-,16+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28+ (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,6S,8aS)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethy 694.34 101831403 BXGC0021656 Lycoctonine C25H41NO7 YOTUXHIWBVZAJQ-IMBPCTNVSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@@H]4[C@@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22+,23-,24+,25+/m1/s1 467.29 91930355 50369179 BXGC0021657 Genkwanine O C27H36O9 WOBWHVWPNZGFMD-FUIJOQDSSA-N OC[C@]12O[C@H]1[C@H]1[C@@H](OC(=O)c3ccccc3)[C@@](O)(C[C@H]([C@@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](O)[C@@H](C1)C)O)C)C(=C)C InChI=1S/C27H36O9/c1-13(2)24(32)11-15(4)26(33)17-10-14(3)19(29)27(17,34)23(31)25(12-28)21(36-25)18(26)20(24)35-22(30)16-8-6-5-7-9-16/h5-9,14-15,17-21,23,28-29,31-34H,1,10-12H2,2-4H3/t14-,15-,17+,18-,19+,20-,21+,23-,24-,25+,26+,27-/m1/s1 504.24 101518726 BXGC0021658 n.a C28H32O18 ZBZXUVASLIBHBO-PRVHYUNPSA-O OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)OC)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C[OH2+])[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C28H32O18/c1-41-24-11(33)2-8(3-12(24)34)23-26(18(36)16-10(32)4-9(31)5-13(16)42-23)46-28-22(40)20(38)25(15(7-30)44-28)45-27-21(39)19(37)17(35)14(6-29)43-27/h2-5,14-15,17,19-22,25,27-35,37-40H,6-7H2,1H3/p+1/t14-,15-,17-,19+,20-,21-,22-,25-,27+,28+/ 657.17 BXGC0021659 Tuberoside A C45H74O18 VFFZTNVCORWDDD-QRVUJZRBSA-N OC[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@H]1CC[C@@H]3[C@]([C@@H]1CC2)(C)C[C@H]([C@@H](C3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C InChI=1S/C45H74O18/c1-18-30-28(63-45(18)11-8-21(15-46)17-56-45)13-25-23-7-6-22-12-27(26(48)14-44(22,5)24(23)9-10-43(25,30)4)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(29(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h18-42,46-55H,6-17H2,1-5H3/t 902.49 639652 BXGC0021660 n.a C11H16O8S BFZYBCQQNHPKDI-RDDDGLTNSA-M OC[C@H]([C@H](S(=O)(=O)O)c1cc(OC)c(c(c1)OC)[O-])O InChI=1S/C11H16O8S/c1-18-8-3-6(4-9(19-2)10(8)14)11(7(13)5-12)20(15,16)17/h3-4,7,11-14H,5H2,1-2H3,(H,15,16,17)/p-1/t7-,11-/m1/s1 307.05 BXGC0021661 1,2,3,3a,4,5,8,8aalpha-Octahydro-1alpha-(1-methylethenyl)-3abeta-methyl-5alpha-hydroxy-6-(hydroxymethyl)azulene C15H24O2 DFMMGRNYUNRZMT-ZQDZILKHSA-N OCC1=CC[C@@H]2[C@](C[C@@H]1O)(C)CC[C@H]2C(=C)C InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)8-14(17)11(9-16)4-5-13(12)15/h4,12-14,16-17H,1,5-9H2,2-3H3/t12-,13-,14-,15+/m0/s1 (1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol 236.18 46211176 CHEMBL1095249 BXGC0021662 Maragenin II C29H44O2 YBMSCCGVVSSARE-DEQZDSFDSA-N O=C1C[C@]2(C)C(=CCC3C2(C)CCC2C3(C)CCC(C2(C)C)O)C2=C1CCC(C2)(C)C InChI=1S/C29H44O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8,22-24,31H,9-17H2,1-7H3/t22?,23?,24?,27?,28?,29-/m1/s1 (6aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,6,6a,7,8,8a,10,11,12,13-dodecahydropicen-5-one 424.33 5319270 BXGC0021663 n.a C20H23NO2 VMCDFWKTDCXEJZ-FQEVSTJZSA-N CC(=CCC[C@@]1(C)C=Cc2c(O1)c1ccccc1n(c2=O)C)C InChI=1S/C20H23NO2/c1-14(2)8-7-12-20(3)13-11-16-18(23-20)15-9-5-6-10-17(15)21(4)19(16)22/h5-6,8-11,13H,7,12H2,1-4H3/t20-/m0/s1 309.17 BXGC0021664 n.a C16H14O5 PBVGYVJIVLAMFY-ZBEGNZNMSA-N COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc(c(c2)O)O InChI=1S/C16H14O5/c1-19-8-2-3-9-14(4-8)20-7-11-10-5-12(17)13(18)6-15(10)21-16(9)11/h2-6,11,16-18H,7H2,1H3/t11-,16-/m0/s1 (6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-8,9-diol 286.08 361910 BXGC0021665 2,3,5,8-Tetramethyldecane C14H30 XTIADNINQBIUNR-UHFFFAOYSA-N CCC(CCC(CC(C(C)C)C)C)C InChI=1S/C14H30/c1-7-12(4)8-9-13(5)10-14(6)11(2)3/h11-14H,7-10H2,1-6H3 2,3,5,8-tetramethyldecane 198.23 545611 BXGC0021666 dicentrine C20H21NO4 YJWBWQWUHVXPNC-CQSZACIVSA-N COc1cc2c(cc1OC)C[C@@H]1c3c2c2OCOc2cc3CCN1C InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m1/s1 339.15 317843 70841 CHEMBL478754 BXGC0021667 2-[(Z)-4-thiophen-2-ylbut-1-en-3-ynyl]furan C12H8OS HAKDYPJVGUKNJQ-KTAJNNJTSA-N c1coc(c1)/C=C\C#Cc1cccs1 InChI=1S/C12H8OS/c1(5-11-6-3-9-13-11)2-7-12-8-4-10-14-12/h1,3-6,8-10H/b5-1- 2-[(Z)-4-thiophen-2-ylbut-1-en-3-ynyl]furan 200.03 5317432 BXGC0021668 Cyclo(Gly-Leu-Val-Leu-Pro-Ser-) C27H46N6O7 AGPIOXWTGKGPPK-HVAMYJMISA-N OC[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@@H](N=C([C@@H](N=C(CN=C1O)O)CC(C)C)O)C(C)C InChI=1S/C27H46N6O7/c1-14(2)10-17-24(37)32-22(16(5)6)26(39)30-18(11-15(3)4)27(40)33-9-7-8-20(33)25(38)31-19(13-34)23(36)28-12-21(35)29-17/h14-20,22,34H,7-13H2,1-6H3,(H,28,36)(H,29,35)(H,30,39)(H,31,38)(H,32,37)/t17-,18-,19-,20-,22-/m0/s1 (3S,6S,9S,15S,18S)-15-(hydroxymethyl)-3,9-bis(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone 566.34 11092968 BXGC0021669 n.a C28H38O6 MEXBEYZBKLMZMO-HSDYZQCMSA-N CO[C@@H]1[C@@H]2[C@@H](C2(C)C)CC[C@@]2([C@@]1(C)C(=O)[C@]1(C[C@@H]([C@@H]([C@@H]1[C@H]2O)O)C)OC(=O)c1ccccc1)C InChI=1S/C28H38O6/c1-15-14-28(34-23(31)16-10-8-7-9-11-16)19(20(15)29)21(30)26(4)13-12-17-18(25(17,2)3)22(33-6)27(26,5)24(28)32/h7-11,15,17-22,29-30H,12-14H2,1-6H3/t15-,17-,18-,19+,20-,21+,22+,26-,27+,28+/m0/s1 470.27 73348880 CHEMBL2385642 BXGC0021670 n.a C39H54O7 DDZIRZOOWFHUHL-AHJFQOKESA-N O=C(O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)/C=C\c1ccc(cc1)O InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(32(42)34(2,3)28(35)17-18-37(29,36)6)46-30(41)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40,42,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10-/t23-,27-,28+,29-,31- 634.39 BXGC0021671 Ethyl Cinnamate C11H12O2 KBEBGUQPQBELIU-CMDGGOBGSA-N CCOC(=O)/C=C/c1ccccc1 InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+ ethyl (E)-3-phenylprop-2-enoate 176.08 637758 CHEMBL318196 BXGC0021672 Scleropyricacid C17H28O2 YMOZDSOQMXJHIG-NSCUHMNNSA-N C/C=C/CC#CCCCCCCCCCCC(=O)O InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-3H,4,7-16H2,1H3,(H,18,19)/b3-2+ (E)-heptadec-15-en-12-ynoic acid 264.21 101767298 BXGC0021673 Glutinoside C15H23ClO10 JTVSKPTWBQUBTJ-MBUQVJOVSA-N OC[C@H]1O[C@@H](OC2CC3OO[C@]4(C2[C@@H](C3)[C@@H](C4Cl)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H23ClO10/c16-13-9(18)5-1-4-2-6(8(5)15(13,22)26-25-4)23-14-12(21)11(20)10(19)7(3-17)24-14/h4-14,17-22H,1-3H2/t4?,5-,6?,7-,8?,9+,10-,11+,12-,13?,14-,15+/m1/s1 398.1 24884124 BXGC0021674 khrinone D C17H12O7 YCXPVHYOMBNKEI-UHFFFAOYSA-N COc1cc2OCOc2cc1c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C17H12O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-6,18-19H,7H2,1H3 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one 328.06 44613794 CHEMBL1079792 BXGC0021675 Isobrucine C23H26N2O4 XTGYWZXUYFAABL-WKSBAVGDSA-N OC/C=C/1\CN2CCC34C2CC1C1=CCC(=O)N([C@H]31)c1c4cc(c(c1)OC)OC InChI=1S/C23H26N2O4/c1-28-18-10-16-17(11-19(18)29-2)25-21(27)4-3-14-15-9-20-23(16,22(14)25)6-7-24(20)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5+/t15?,20?,22-,23?/m0/s1 394.19 5318514 BXGC0021676 Withaferin A C28H38O6 DBRXOUCRJQVYJQ-BZMBVROXSA-N OCC1=C(C)C[C@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21-,23-,24+,26+,27-,28+/m0/s1 470.27 49864510 CHEMBL1221986 BXGC0021677 n.a C17H22O6 ZYBRYSOZRVIJFH-IPILKAEWSA-N CC(=O)OC/C/1=C\CC[C@]2(C)O[C@H]2[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O InChI=1S/C17H22O6/c1-9-13-12(22-16(9)20)7-11(8-21-10(2)18)5-4-6-17(3)15(23-17)14(13)19/h5,12-15,19H,1,4,6-8H2,2-3H3/b11-5-/t12-,13+,14-,15-,17-/m0/s1 322.14 BXGC0021678 farrerol C17H16O5 DYHOLQACRGJEHX-ZDUSSCGKSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one 300.1 442396 CHEMBL507611 BXGC0021679 2-(2-Hydroxypropan-2-yl)-7H-furo[3,2-g][1]benzopyran-7-one C14H12O4 QITAPBJXOHCHQR-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2)cc(o1)C(O)(C)C InChI=1S/C14H12O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-7,16H,1-2H3 2-(2-hydroxypropan-2-yl)furo[3,2-g]chromen-7-one 244.07 71357556 BXGC0021680 n.a C27H30O15 SHPPXMGVUDNKLV-JNJMNIGZSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 594.16 BXGC0021681 n.a C28H32O17 DFCXLWVWSHBLPT-OTMKDXJRSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O17/c1-40-15-4-9(2-3-10(15)31)14-6-12(33)18-11(32)5-13(34)24(25(18)41-14)44-28-26(22(38)20(36)17(8-30)43-28)45-27-23(39)21(37)19(35)16(7-29)42-27/h2-6,16-17,19-23,26-32,34-39H,7-8H2,1H3/t16-,17-,19-,20-,21+,22+,23-,26-,27+,28+/m1/s1 640.16 BXGC0021682 Mycomethoxin B C15H12N2O3 GQFPWKFVZSSJSR-UHFFFAOYSA-N COC(=O)c1cccc2c1nc1cccc(c1n2)OC InChI=1S/C15H12N2O3/c1-19-12-8-4-7-11-14(12)17-10-6-3-5-9(13(10)16-11)15(18)20-2/h3-8H,1-2H3 methyl 6-methoxyphenazine-1-carboxylate 268.08 12318570 BXGC0021683 n.a C34H68O9 YTSUVFCOVQACBU-QZKCOOTNSA-N OC[C@H]1O[C@H](OCC[C@@H](CCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@H](O)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H68O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-41H,2-26H2,1H3/t27-,28-,29+,30-,31-,32+,33-,34+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,25S,27R)-3,25,27-trihydroxyoctacosoxy]oxane-3,4,5-triol 620.49 101916310 BXGC0021684 n.a C18H16O5 HICKZJMJOXACIR-UHFFFAOYSA-N COc1cc(OC)c2c(c1)C(=O)c1c(C2=O)c(OC)cc(c1)C InChI=1S/C18H16O5/c1-9-5-11-15(13(6-9)22-3)18(20)16-12(17(11)19)7-10(21-2)8-14(16)23-4/h5-8H,1-4H3 1,3,8-trimethoxy-6-methylanthracene-9,10-dione 312.1 7330510 CHEMBL428867 BXGC0021685 (1R)-2,3-Dihydro-1,8bbeta-dihydroxy-3beta-phenyl-3abeta-(3,4-dimethoxyphenyl)-6,8-dimethoxy-1H-cyclopenta[b]benzofuran-2alpha-carboxylic acid methyl ester C29H30O9 OWHOEKLNSDNYTQ-IDAMAFBJSA-N COc1cc(OC)c2c(c1)O[C@@]1([C@@]2(O)[C@H](O)[C@@H]([C@H]1c1ccccc1)C(=O)OC)c1ccc(c(c1)OC)OC InChI=1S/C29H30O9/c1-33-18-14-21(36-4)25-22(15-18)38-29(17-11-12-19(34-2)20(13-17)35-3)24(16-9-7-6-8-10-16)23(27(31)37-5)26(30)28(25,29)32/h6-15,23-24,26,30,32H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 methyl (1R,2R,3S,3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 522.19 10720804 BXGC0021686 (2S,4As,5R,6R,8Ar)-1,1,4A,6-Tetramethyl-5-((3E,7E)-4,8,12-Trimethyltrideca-3,7,11-Trienyl)Decahydronaphthalene-2,6-Diol C30H52O2 QGERZRKJXVVRQA-NJACTVBXSA-N C/C(=C\CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-27,31-32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26+,27-,29-,30+/m0/s1 (1R,2R,4aR,6S,8aS)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol 444.4 57401582 CHEMBL1916182 BXGC0021687 n.a C22H16N4O HTPQPMPFXUWUOT-BSDCMEITSA-N O=C1C=Cc2c(/C/1=N\Nc1ccc(cc1)N=Nc1ccccc1)cccc2 InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,25H/b24-23?,26-22+ (1E)-1-[(4-phenyldiazenylphenyl)hydrazinylidene]naphthalen-2-one 352.13 BXGC0021688 alstolucine F C20H22N2O3 DHAOEWPYRANXCZ-MAOAEMCLSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1[C@H](CN2CC4)C(=O)C)cccc3 InChI=1S/C20H22N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,12-13,16,21H,7-10H2,1-2H3/t12-,13+,16-,20+/m0/s1 338.16 10246517 CHEMBL1651104 BXGC0021689 AUTUMNOLIDE C15H20O5 NWSWVIKHALGAER-KVLFNOHQSA-N C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)[C@@H](O)[C@H]3[C@@H]([C@H]1[C@@H](C2)C)O3 InChI=1S/C15H20O5/c1-5-4-7-8(6(2)14(18)19-7)12(16)15(3)9(5)10-11(20-10)13(15)17/h5,7-13,16-17H,2,4H2,1,3H3/t5-,7-,8-,9-,10-,11-,12+,13+,15-/m1/s1 280.13 442171 BXGC0021690 lipiferolide C17H22O5 ODYJJNFWFYUXSS-RMKNXTFCSA-N CC(=O)OC1C/C(=C/CCC2(C(C3C1C(=C)C(=O)O3)O2)C)/C InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+ 306.15 54598331 BXGC0021691 n.a C14H18O3 VVDFJJZWKCQBJC-AIVBWKQFSA-N C/C=C/[C@@H]([C@@H](C[C@H]1OCc2c1cccc2)O)O InChI=1S/C14H18O3/c1-2-5-12(15)13(16)8-14-11-7-4-3-6-10(11)9-17-14/h2-7,12-16H,8-9H2,1H3/b5-2+/t12-,13+,14+/m0/s1 234.13 BXGC0021692 Linvanil C26H39NO3 OAQVNHWNJRZYDE-UHFFFAOYSA-N CCC=CCC=CCC=CCCCCCCCC(=NCc1ccc(c(c1)OC)O)O InChI=1S/C26H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h4-5,7-8,10-11,19-21,28H,3,6,9,12-18,22H2,1-2H3,(H,27,29) N-[(4-hydroxy-3-methoxyphenyl)methyl]octadeca-9,12,15-trienamide 413.29 3064530 BXGC0021693 (2E,4Z)-N-Isobutyl-2,4-dodecadiene-8,10-diynamide C16H21NO FOAKNWSNLWCNHO-JPYSRSMKSA-N CC#CC#CCC/C=C\C=C\C(=NCC(C)C)O InChI=1S/C16H21NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b11-10-,13-12+ (2E,4Z)-N-(2-methylpropyl)dodeca-2,4-dien-8,10-diynamide 243.16 11651673 CHEMBL454195 BXGC0021694 n.a C36H30O15 OGMMMIQNKISVCQ-XDSPJLLDSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1CC=C(C)C)O)O[C@@]1(O)C(=O)c2c(O)cc(cc2O[C@]1(O)c1ccc(c(c1)O)O)O InChI=1S/C36H30O15/c1-15(2)4-6-19-20(32-33(48-3)31(44)28-23(41)11-17(37)13-26(28)49-32)7-9-25(30(19)43)50-36(47)34(45)29-24(42)12-18(38)14-27(29)51-35(36,46)16-5-8-21(39)22(40)10-16/h4-5,7-14,37-43,46-47H,6H2,1-3H3/t35-,36+/m1/s1 702.16 BXGC0021695 n.a C20H24O7 FYEZJIXULOZDRT-VQTJNVASSA-N OCC=Cc1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/t19-,20+/m0/s1 376.15 BXGC0021696 n.a C36H62O10 ZPVNGJGUGQFSPC-AOZDQXPJSA-N CO[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@H]1CC[C@]2(C(=C1)[C@H](O)C[C@@]1([C@@H]2CC[C@]2([C@H]1[C@H](O)[C@@H]([C@@H]2[C@@H](CC[C@@H](C(C)C)C[C@@H](O)C)C)O)C)O)C InChI=1S/C36H62O10/c1-18(2)21(14-20(4)37)9-8-19(3)27-29(41)30(42)32-35(27,6)13-11-26-34(5)12-10-22(15-23(34)24(38)16-36(26,32)43)46-33-31(44-7)28(40)25(39)17-45-33/h15,18-22,24-33,37-43H,8-14,16-17H2,1-7H3/t19-,20+,21-,22+,24-,25-,26-,27+,28+,29-,30-,31-, 654.43 BXGC0021697 Atractylon C15H20O TYPSVDGIQAOBAD-UHFFFAOYSA-N C=C1CCCC2(C1Cc1c(C2)occ1C)C InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3 3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran 216.15 5321065 BXGC0021698 Hawtriwa lactone C20H26O3 GYQICJPGOHABHH-SIKIZQCASA-N O=C1OC[C@@]23C1=CCC[C@@H]3[C@@]([C@@H](CC2)C)(C)CCc1ccoc1 InChI=1S/C20H26O3/c1-14-6-10-20-13-23-18(21)16(20)4-3-5-17(20)19(14,2)9-7-15-8-11-22-12-15/h4,8,11-12,14,17H,3,5-7,9-10,13H2,1-2H3/t14-,17-,19+,20-/m1/s1 (6aR,7S,8R,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one 314.19 57400216 CHEMBL1933860 BXGC0021699 n.a C18H26O4 DZYFVCXNJAYEPO-BURFUSLBSA-N CO[C@@H]1CCC(=C)[C@H]2[C@@H](CC(=O)C1=C)[C@@](C2)(C)COC(=O)C InChI=1S/C18H26O4/c1-11-6-7-17(21-5)12(2)16(20)8-15-14(11)9-18(15,4)10-22-13(3)19/h14-15,17H,1-2,6-10H2,3-5H3/t14-,15+,17+,18+/m0/s1 306.18 BXGC0021700 n.a C26H33ClO9 VOINFTRGCXKTSD-NJARODRFSA-N CC(=O)O[C@H]1[C@H]2[C@@H](C)[C@@H](C=C[C@]2(C)[C@H](/C=C\C(=C)[C@@H]([C@H]2[C@@]1(O)[C@@H](C)C(=O)O2)Cl)OC(=O)C)OC(=O)C InChI=1S/C26H33ClO9/c1-12-8-9-19(34-16(5)29)25(7)11-10-18(33-15(4)28)13(2)20(25)22(35-17(6)30)26(32)14(3)24(31)36-23(26)21(12)27/h8-11,13-14,18-23,32H,1H2,2-7H3/b9-8-/t13-,14-,18+,19-,20+,21-,22-,23-,25+,26+/m0/s1 524.18 23426429 BXGC0021701 n.a C48H78O17 NSIWXUNXEYBCMD-YDWOUDIXSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O17/c1-22-29(51)31(53)35(57)41(61-22)62-26-20-60-40(34(56)30(26)52)64-37-33(55)32(54)36(39(58)59-9)63-42(37)65-38-25(50)19-45(6)27(44(38,4)5)12-13-47(8)28(45)11-10-23-24-18-43(2,3)14-16-48(24,21-49)17-15-46(23,47)7/h10,22,24-38,40-42,49-57H 926.52 BXGC0021702 Trigonostemonine C C21H15N3O XXGIAGKWTXSGQY-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1c1ccnc2c1cccc2 InChI=1S/C21H15N3O/c1-25-13-6-7-15-17-9-11-23-20(21(17)24-19(15)12-13)16-8-10-22-18-5-3-2-4-14(16)18/h2-12,24H,1H3 7-methoxy-1-quinolin-4-yl-9H-pyrido[3,4-b]indole 325.12 49800816 CHEMBL1957104 BXGC0021703 Neobritannilactone B C15H20O3 PDEJECFRCJOMEN-RZPRNJIHSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)O InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1 (3aR,4S,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 248.14 11528898 CHEMBL503702 BXGC0021704 Yuexiandajisu F C20H32O2 FPJMLNAVZWUNGU-VRSGAVDSSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=C[C@@H](O)[C@@H](C1(C)C)O)C InChI=1S/C20H32O2/c1-6-19(4)9-10-20(5)13(12-19)7-8-14-15(20)11-16(21)17(22)18(14,2)3/h6,11,13-14,16-17,21-22H,1,7-10,12H2,2-5H3/t13-,14-,16-,17+,19-,20-/m1/s1 (2R,3R,4bR,7R,8aR,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,3-diol 304.24 90670331 CHEMBL3234207 BXGC0021705 Vernoflexuoside tetra acetyl C29H36O12 LWUIBERWWYBNAR-TXOONIJASA-N CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CCC3=C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C29H36O12/c1-12-8-9-19-13(2)28(34)41-24(19)23-14(3)21(10-20(12)23)39-29-27(38-18(7)33)26(37-17(6)32)25(36-16(5)31)22(40-29)11-35-15(4)30/h19-27,29H,1-3,8-11H2,4-7H3/t19-,20-,21-,22+,23-,24-,25+,26-,27+,29+/m0/s1 [(2R,3R,4S,5R,6R)-6-[[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate 576.22 44579991 CHEMBL501095 BXGC0021706 n.a C26H32O7 BCEYWQPTFUGMIJ-DOQJBMMISA-N COc1cc2C[C@@H](C)[C@@H](C)[C@H](c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1)OC(=C)C InChI=1S/C26H32O7/c1-13(2)33-22-15(4)14(3)9-16-10-18(27-5)23(28-6)25(29-7)20(16)21-17(22)11-19-24(26(21)30-8)32-12-31-19/h10-11,14-15,22H,1,9,12H2,2-8H3/t14-,15-,22-/m1/s1 456.21 BXGC0021707 Schisantherin B C28H34O9 BKGUPIVDQHHVMV-WTVLMFSLSA-N C/C=C(\C(=O)O[C@@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26+,28-/m0/s1 514.22 16745516 CHEMBL1867703 BXGC0021708 n.a C34H42O18 XHMZLRFGDPKVBR-OEOHJQQPSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3[C@H]4COC(=O)[C@H]4[C@@H](c4c3cc3OCOc3c4)c3cc(OC)c(c(c3)OC)OC)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20-,21-,22+,23+,24-,25-,26+, 738.24 BXGC0021709 n.a C17H23NO2 HLRLKFALZVILBO-HCFCEQCNSA-N C/C=C(/C=C/C=C/[C@H]1[C@@H]2C[C@@H]2[C@]2(N1CC[C@H]1[C@@H]2O1)O)\C InChI=1S/C17H23NO2/c1-3-11(2)6-4-5-7-14-12-10-13(12)17(19)16-15(20-16)8-9-18(14)17/h3-7,12-16,19H,8-10H2,1-2H3/b6-4+,7-5+,11-3+/t12-,13+,14+,15+,16+,17+/m1/s1 273.17 BXGC0021710 Davanone C C15H24O2 FJKKZNIYYVEYOL-QEJZJMRPSA-N C=C[C@@]1(C)CC[C@H](O1)[C@H](C(=O)CC=C(C)C)C InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3/t12-,14-,15-/m0/s1 (2R)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one 236.18 9837597 BXGC0021711 Soyasaponin III C42H68O14 OKIHRVKXRCAJFQ-AHBDIROXSA-M OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,2 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymeth 795.45 53477656 BXGC0021712 n.a C20H24O4 FEPYBCIIYOUFFF-SVEKWQSASA-N CC1=C2[C@@H](OC1=O)C[C@@H]1[C@]3([C@@H]2O3)CC[C@H]2[C@@]1(C)C=CC(=O)C2(C)C InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h6-7,11-13,16H,5,8-9H2,1-4H3/t11-,12+,13-,16+,19+,20-/m0/s1 328.17 BXGC0021713 beta-Patchoulene C15H24 CSKINCSXMLCMAR-RWSFTLGLSA-N C[C@H]1CCC2=C1C[C@H]1CC[C@@]2(C1(C)C)C InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,15-/m0/s1 204.19 12313993 BXGC0021714 lithospermic acid B C36H30O16 SNKFFCBZYFGCQN-UHFFFAOYSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c2c1C(C(=O)OC(C(=O)O)Cc1ccc(c(c1)O)O)C(O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48) 2-[3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 119177 BXGC0021715 3-Methoxy-5-Phenylphenol C13H12O2 MFGGGJCBWVBPEO-UHFFFAOYSA-N COc1cc(O)cc(c1)c1ccccc1 InChI=1S/C13H12O2/c1-15-13-8-11(7-12(14)9-13)10-5-3-2-4-6-10/h2-9,14H,1H3 3-methoxy-5-phenylphenol 200.08 12000323 CHEMBL470237 BXGC0021716 (R)-Verapamil C27H38N2O4 SGTNSNPWRIOYBX-HHHXNRCGSA-N COc1ccc(cc1OC)CCN(CCC[C@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1 (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile 454.28 65808 DB14063 50338982 CHEMBL197 BXGC0021717 n.a C20H24O6 VUURQISRHJCAJY-FJDANHDVSA-N C/C=C(/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@@H]([C@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C)\C InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18+/m0/s1 360.16 BXGC0021718 n.a C15H22O MPZXOTRFHATPCS-UKRRQHHQSA-N CC1(C)CCC[C@]2([C@@H]1CCc1c2coc1)C InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13-,15-/m1/s1 218.17 BXGC0021719 Hancockinol C30H50O UVFOSIJDDUBTBX-PJIMAJAASA-N CC(C1CCC2(C1[C@@]1(C)CC[C@@]3(C(C1(CC2)C)CC=C1C3CC[C@@H](C1(C)C)O)C)C)C InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20?,22?,23?,24-,25?,27?,28-,29?,30+/m0/s1 (9S,11bR,13aR)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 426.39 5317958 BXGC0021720 trimethyl[?]diol C15H26O2 XUAASKRYNOBPBG-UHFFFAOYSA-N OC1CC2(C)CCCC3(C1C(C)(C)C(C3)O)C2 InChI=1S/C15H26O2/c1-13(2)11(17)8-15-6-4-5-14(3,9-15)7-10(16)12(13)15/h10-12,16-17H,4-9H2,1-3H3 1,1,7-trimethyl-3,4,5,6,8,9,9a,10-octahydro-2H-tricyclo[6.3.1.0^{1,5}]dodecane-2,9-diol 238.19 495838 BXGC0021721 3,4-Dimethoxyphenyl 6-O-[5-O-(3,4-dimethoxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranoside C28H36O15 GOEIYALPGAXEEK-XORKOADCSA-N COc1ccc(cc1OC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)c2ccc(c(c2)OC)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H36O15/c1-35-16-7-5-14(9-18(16)37-3)25(33)40-12-28(34)13-41-27(24(28)32)39-11-20-21(29)22(30)23(31)26(43-20)42-15-6-8-17(36-2)19(10-15)38-4/h5-10,20-24,26-27,29-32,34H,11-13H2,1-4H3/t20-,21-,22+,23-,24+,26-,27-,28-/m1/s1 [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate 612.21 21579204 BXGC0021722 3beta-(beta-D-Glucopyranosyloxy)oleana-12-ene-28-oic acid 2-O-alpha-L-rhamnopyranosyl-6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl ester C53H86O21 BAPQSGOZUURXBD-MLXUCUEZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H86O21/c1-23-32(56)36(60)40(64)44(69-23)73-42-38(62)35(59)28(22-68-43-39(63)33(57)26(55)21-67-43)71-46(42)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-45-41(65)37(61)34(58)27(20-54)70-45)49(4,5)29(50)11-14-52(30,8)51(24,7)16-1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihyd 1058.57 101447522 BXGC0021723 Icariside B2 C19H30O8 RZPOXAOUEYNXNO-VLSJDARNSA-N OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)[C@]3([C@](C2)(C)O3)/C=C/C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18+,19-/m0/s1 (E)-4-[(1R,3S,6S)-1,5,5-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptan-6-yl]but-3-en-2-one 386.19 10385469 CHEMBL2392399 BXGC0021724 3-METHYLPENTADECANE C16H34 FWXKCXJPHSAYMK-UHFFFAOYSA-N CCCCCCCCCCCCC(CC)C InChI=1S/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3 3-methylpentadecane 226.27 17899 BXGC0021725 n.a C40H46Cl2N2O6 UFXNUZKIUPEJCX-IAXORORJSA-N ClC[N@+]1(C)CCc2c3[C@@H]1Cc1ccc(cc1)Oc1cc(C[C@H]4c5c(Oc3c(cc2)OC)c(OC)c(OC)cc5CC[N@+]4(C)CCl)ccc1OC InChI=1S/C40H46Cl2N2O6/c1-43(23-41)17-15-27-10-14-33(46-4)38-36(27)30(43)19-25-7-11-29(12-8-25)49-34-21-26(9-13-32(34)45-3)20-31-37-28(16-18-44(31,2)24-42)22-35(47-5)39(48-6)40(37)50-38/h7-14,21-22,30-31H,15-20,23-24H2,1-6H3/q+2/t30-,31-,43-,44+/m0/s1 720.27 BXGC0021726 9alpha-Hydroxymatrine C15H24N2O2 JTWPUVIWKODBID-WHPHWUKISA-N O[C@@H]1CN2CCC[C@@H]3[C@H]2[C@H](C1)[C@H]1CCCC(=O)N1C3 InChI=1S/C15H24N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h10-13,15,18H,1-9H2/t10-,11-,12+,13+,15-/m0/s1 264.18 15385684 CHEMBL204747 BXGC0021727 Bicyclo[4.4.0]dec-1-ene, 2-isopropyl-5-methyl-9-methylene- C15H24 FTSINDMZMFBWFS-UHFFFAOYSA-N C=C1CCC2C(=C(CCC2C)C(C)C)C1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,12,14H,3,5-9H2,1-2,4H3 1-methyl-6-methylidene-4-propan-2-yl-2,3,5,7,8,8a-hexahydro-1H-naphthalene 204.19 595137 BXGC0021728 Sulfuric acid (2S)-1,1-[naphthalene-1,8-diylbis(oxy)]-2alpha,4beta-dihydroxy-3alpha-chlorotetralin-5-yl ester C20H15ClO8S VDITZMXVLPMLRE-CEXWTWQISA-N Cl[C@@H]1[C@@H](O)c2c(cccc2C2([C@@H]1O)Oc1cccc3c1c(O2)ccc3)OS(=O)(=O)O InChI=1S/C20H15ClO8S/c21-17-18(22)16-11(6-3-9-14(16)29-30(24,25)26)20(19(17)23)27-12-7-1-4-10-5-2-8-13(28-20)15(10)12/h1-9,17-19,22-23H,(H,24,25,26)/t17-,18+,19-/m1/s1 450.02 51354407 BXGC0021729 Glabric acid C30H46O5 HFTWTHSIMCSLFQ-CMLLUXCUSA-N O=C1C=C2[C@@H]3C[C@](C)(C(=O)O)[C@@H](C[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O InChI=1S/C30H46O5/c1-25(2)20-8-11-30(7)23(27(20,4)10-9-21(25)32)19(31)14-17-18-15-28(5,24(34)35)22(33)16-26(18,3)12-13-29(17,30)6/h14,18,20-23,32-33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20-,21-,22+,23+,26-,27-,28-,29+,30+/m0/s1 (2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 486.33 46173993 BXGC0021730 astin B C25H33Cl2N5O7 DQILVZOWLYBPKT-FKOMMSEQSA-N CC[C@@H]1N=C(O)C[C@@H](N=C(O)[C@H](CO)N=C([C@@H](N=C([C@H]2N(C1=O)C[C@H]([C@H]2Cl)Cl)O)[C@@H](O)C)O)c1ccccc1 InChI=1S/C25H33Cl2N5O7/c1-3-15-25(39)32-10-14(26)19(27)21(32)24(38)31-20(12(2)34)23(37)30-17(11-33)22(36)29-16(9-18(35)28-15)13-7-5-4-6-8-13/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)/t12-,14+,15-,16+,17-,19+,20-,21-/m0 (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone 585.18 15233656 BXGC0021731 Dicentrine C20H21NO4 YJWBWQWUHVXPNC-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c2OCOc2cc3CCN1C InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1 339.15 101300 50306885 CHEMBL464748 BXGC0021732 3-Hydroxybutyric Acid C4H8O3 WHBMMWSBFZVSSR-UHFFFAOYSA-N CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7) 3-hydroxybutanoic acid 104.05 441 CHEMBL1162496 BXGC0021733 n.a C30H50O RGPSUPJUYNOIJU-GSDJMLPOSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@H]2C1=CC[C@@]1([C@@]2(C)CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)17-18-27(5)14-11-20-21(30(27,8)19-25)9-10-23-28(20,6)15-12-22-26(3,4)24(31)13-16-29(22,23)7/h11,21-24,31H,9-10,12-19H2,1-8H3/t21-,22+,23+,24+,27+,28+,29+,30+/m1/s1 426.39 BXGC0021734 .alpha.-Linalool C10H18O GYJHTGZQPKPEOT-UHFFFAOYSA-N C=CC(CCCC(=C)C)(O)C InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,11H,1-2,6-8H2,3-4H3 3,7-dimethylocta-1,7-dien-3-ol 154.14 69016 BXGC0021735 haginin A C17H16O5 JGINXZCTOGQYKS-UHFFFAOYSA-N COc1c(ccc(c1OC)O)C1=Cc2c(OC1)cc(cc2)O InChI=1S/C17H16O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3 3-(4-hydroxy-2,3-dimethoxyphenyl)-2H-chromen-7-ol 300.1 338286 CHEMBL1989020 BXGC0021736 n.a C15H24O2 BCRCLRXVJYXWBA-FRRDWIJNSA-N OC[C@H]1CCCC(=C)[C@H]2[C@@H](CC1=O)C(C2)(C)C InChI=1S/C15H24O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12+,13-/m1/s1 236.18 BXGC0021737 n.a C42H68O12 BQLPUYQXXWSPDJ-JVEHXABUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H68O12/c1-21-28(44)31(47)33(54-34-32(48)30(46)29(45)24(20-43)52-34)35(51-21)53-27-12-13-39(6)25(38(27,4)5)11-14-41(8)26(39)10-9-22-23-19-37(2,3)15-17-42(23,36(49)50)18-16-40(22,41)7/h9,21,23-35,43-48H,10-20H2,1-8H3,(H,49,50)/t21-,23+,24-,25+,2 764.47 BXGC0021738 Gentialutine C9H11NO NEMKMHUCTPZMSO-UHFFFAOYSA-N OCCc1ccncc1C=C InChI=1S/C9H11NO/c1-2-8-7-10-5-3-9(8)4-6-11/h2-3,5,7,11H,1,4,6H2 2-(3-ethenylpyridin-4-yl)ethanol 149.08 5317555 BXGC0021739 isotaxiresinol C19H22O6 GQLVRVYXAHDDLB-PJFSTRORSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)O)O)O InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1 4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol 346.14 9841162 CHEMBL1668111 BXGC0021740 (2S,3R)-2-azaniumyl-3-hydroxy-4-methylpentanoate C6H13NO3 ZAYJDMWJYCTABM-CRCLSJGQSA-N CC([C@H]([C@@H](C(=O)O)N)O)C InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m0/s1 (2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid 147.09 6994742 HL2 BXGC0021741 Licoagroisoflavone C20H16O5 CQXOSSCKEFRIBR-OAHLLOKOSA-N CC(=C)[C@@H]1Oc2c(C1)c(O)c1c(c2)occ(c1=O)c1ccc(cc1)O InChI=1S/C20H16O5/c1-10(2)15-7-13-16(25-15)8-17-18(19(13)22)20(23)14(9-24-17)11-3-5-12(21)6-4-11/h3-6,8-9,15,21-22H,1,7H2,2H3/t15-/m1/s1 (2R)-4-hydroxy-6-(4-hydroxyphenyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one 336.1 636883 CHEMBL1689288 BXGC0021742 pseudo-protodioscin C51H82O21 MDCUMTGKKLOMCW-MQDUZHDNSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h 1030.53 51346147 BXGC0021743 n.a C22H27N3O7S UXWOXTQWVMFRSE-PUXWVVMRSA-N O[C@@H]1/C=C/C=C/CN=C(O)/C/2=C/C[C@H](OC(=O)[C@H](N=C(c3nc(C[C@H](C1)O)oc3)O)CS2)C InChI=1S/C22H27N3O7S/c1-13-6-7-18-21(29)23-8-4-2-3-5-14(26)9-15(27)10-19-24-16(11-31-19)20(28)25-17(12-33-18)22(30)32-13/h2-5,7,11,13-15,17,26-27H,6,8-10,12H2,1H3,(H,23,29)(H,25,28)/b4-2+,5-3+,18-7-/t13-,14-,15+,17-/m1/s1 477.16 10254449 CHEMBL4288591 BXGC0021744 Atisine C22H33NO2 KWVIBDAKHDJCNY-PTRUQLRHSA-N C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@@H](C2)[C@@]12CCC[C@]([C@H]2CC3)(CN2[C@H]1OCC2)C InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19-,20-,21-,22-/m0/s1 343.25 6426913 BXGC0021745 goitrin C5H7NOS UZQVYLOFLQICCT-SCSAIBSYSA-N SC1=NC[C@H](O1)C=C InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1 (5R)-5-ethenyl-1,3-oxazolidine-2-thione 129.02 3032313 CHEMBL442589 BXGC0021746 Selin-11-en-4-ol C15H26O DPQYOKVMVCQHMY-YFXXHVASSA-N CC(=C)C1CC[C@]2(C(C1)C(C)(O)CCC2)C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12?,13?,14-,15?/m0/s1 (4aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 222.2 6428380 BXGC0021747 n.a C39H64O15S WOEPKUXUMMUZSI-GNCIQDMESA-M OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)[C@H](CC2=C3CC[C@]3([C@H]2CC[C@@H]3[C@@H](CCC=C(C)C)C)C)OS(=O)(=O)[O-])C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O15S/c1-19(2)7-6-8-20(3)23-9-10-24-22-16-27(54-55(47,48)49)26-15-21(11-13-39(26,5)25(22)12-14-38(23,24)4)50-37-35(33(45)31(43)29(18-41)52-37)53-36-34(46)32(44)30(42)28(17-40)51-36/h7,20-21,23-24,26-37,40-46H,6,8-18H2,1-5H3,(H,47,48,49)/p-1/ 803.39 BXGC0021748 2,3-Secoporrigenin C27H40O6 OTCSBULKTTUVHL-XXSKBKDCSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@H]3OC(=O)C[C@H]3[C@]([C@H]1CC2)(C)CC(=O)O)C InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29)/t14-,15+,16-,17+,18+,19-,20-,21+,24+,25+,26-,27-/m1/s1 460.28 10837674 BXGC0021749 (+)-Isolaurepinnacin C15H20BrClO ZAQAXRPCNVAIRN-WHCSDBDNSA-N CC[C@@H]([C@@H]1CC=CC[C@@H](O1)[C@@H](C/C=C/C#C)Cl)Br InChI=1S/C15H20BrClO/c1-3-5-6-9-13(17)15-11-8-7-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+/t12-,13+,14-,15+/m0/s1 (2S,7R)-2-[(1S)-1-bromopropyl]-7-[(E,1R)-1-chlorohex-3-en-5-ynyl]-2,3,6,7-tetrahydrooxepine 330.04 11142143 BXGC0021750 CRITONILIDE C15H20O2 XUYAKPXYKQEFPD-UHFFFAOYSA-N C=C1CCCC2(C1C1OC(=O)C(=C)C1CC2)C InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3 5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 232.15 325063 BXGC0021751 n.a C42H62O16 GFGOAZVLUCHIET-MZMYXTIHSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C/C=C\3/C(=O)O[C@@]5([C@H]3[C@@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1 822.4 BXGC0021752 chaulmoogric acid C18H32O2 XMVQWNRDPAAMJB-KRWDZBQOSA-N OC(=O)CCCCCCCCCCCC[C@H]1C=CCC1 InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1 13-[(1R)-cyclopent-2-en-1-yl]tridecanoic acid 280.24 12302887 BXGC0021753 Stigmast-3-O-beta-D-glucopyanosyl-6-hexadecanoate C51H88O7 SQDYRCMAEQXKCQ-JCWCJVFTSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3C(/C=C/[C@@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3/b24-2 [(2R,3S,4S,5R,6R)-6-[[(8S,9S,10R,13R,14S,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate 812.65 10485542 BXGC0021754 2-pentadecenoic acid C15H28O2 HOGWBMWOBRRKCD-YPKPFQOOSA-N CCCCCCCCCCCC/C=C\C(=O)O InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h13-14H,2-12H2,1H3,(H,16,17)/b14-13- (Z)-pentadec-2-enoic acid 240.21 11241932 BXGC0021755 3Alpha-Acetoxy-28,30-Dihydroxylup-20(29)-Ene C32H52O4 BTAALXMBRLUESG-QATLPOCJSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)OC(=O)C)CO InChI=1S/C32H52O4/c1-20(18-33)22-10-15-32(19-34)17-16-30(6)23(27(22)32)8-9-25-29(5)13-12-26(36-21(2)35)28(3,4)24(29)11-14-31(25,30)7/h22-27,33-34H,1,8-19H2,2-7H3/t22-,23+,24-,25+,26+,27+,29-,30+,31+,32+/m0/s1 [(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate 500.39 76310267 CHEMBL3109393 BXGC0021756 SEC-BUTYL ACETATE C6H12O2 DCKVNWZUADLDEH-UHFFFAOYSA-N CCC(OC(=O)C)C InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3 butan-2-yl acetate 116.08 7758 BXGC0021757 CudraxanthoneG C24H26O5 IOCHCPAWAFKZJS-UHFFFAOYSA-N COc1c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c(c1CC=C(C)C)O InChI=1S/C24H26O5/c1-13(2)9-11-16-21(27)19-20(26)15-7-6-8-18(25)23(15)29-24(19)17(22(16)28-5)12-10-14(3)4/h6-10,25,27H,11-12H2,1-5H3 1,5-dihydroxy-3-methoxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one 394.18 42645953 CHEMBL494664 BXGC0021758 (1R,4As,8Ar)-5,5,8A-Trimethyl-4-Oxo-1-[(E)-2-(5-Oxo-2H-Furan-4-Yl)Ethenyl]-4A,6,7,8-Tetrahydro-1H-Naphthalene-2-Carbaldehyde C20H24O4 RFLFJWXIHDVQJA-AJCWELBYSA-N O=CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/C1=CCOC1=O)(C)CCCC2(C)C InChI=1S/C20H24O4/c1-19(2)8-4-9-20(3)15(6-5-13-7-10-24-18(13)23)14(12-21)11-16(22)17(19)20/h5-7,11-12,15,17H,4,8-10H2,1-3H3/b6-5+/t15-,17-,20+/m0/s1 (1R,4aS,8aR)-5,5,8a-trimethyl-4-oxo-1-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4a,6,7,8-tetrahydro-1H-naphthalene-2-carbaldehyde 328.17 52949806 CHEMBL1288123 BXGC0021759 n.a C20H20O3 FGGMUXRNBCXUPD-SNAWJCMRSA-N C=CCc1ccc(c(c1)c1ccc(c(c1)C/C=C/C=O)OC)O InChI=1S/C20H20O3/c1-3-6-15-8-10-19(22)18(13-15)16-9-11-20(23-2)17(14-16)7-4-5-12-21/h3-5,8-14,22H,1,6-7H2,2H3/b5-4+ 308.14 BXGC0021760 Dihydrocatalpol C15H24O10 NYCXYIWXBJWWIL-PZYDOOQISA-N OC[C@H]1O[C@@H](O[C@@H]2OCC[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h5-14,16-21H,1-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,4,5,5a,6,6a-hexahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 364.14 5705531 CHEMBL471185 BXGC0021761 n.a C50H60O24 BUNSCADIFDQJRY-AOTLEMNDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)[C@@H]4[C@H](C(=O)OC[C@]56O[C@H]5[C@H]([C@H]5[C@@H]6[C@@H](OC=C5)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)O)[C@H]([C@H]4c4ccc(cc4)OC)c4ccc(cc4)OC)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C50H60O24/c1-63-21-7-3-19(4-8-21)27-28(20-5-9-22(64-2)10-6-20)30(44(62)68-18-50-32-24(34(54)42(50)74-50)12-14-66-46(32)72-48-40(60)38(58)36(56)26(16-52)70-48)29(27)43(61)67-17-49-31-23(33(53)41(49)73-49)11-13-65-45(31)71-47-39(59)37(57)35(55)25(1 bis[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl] (1R,2S,3R,4S)-3,4-bis(4-methoxyphenyl)cyclobutane-1,2-dicarboxylate 1044.35 10724799 BXGC0021762 n.a C15H22O FXCIQPDJVYFUQG-BRRGFWCPSA-N OC/C(=C/CC[C@H](c1ccc(cc1)C)C)/C InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3/b13-5+/t14-/m1/s1 (E,6R)-2-methyl-6-(4-methylphenyl)hept-2-en-1-ol 218.17 BXGC0021763 n.a C15H26O2 DGZPYTSARMEKSO-QRTUWBSPSA-N CC([C@@H]1CC[C@]([C@H]2[C@@H]1C=C(C)[C@H](C2)O)(C)O)C InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14-,15-/m0/s1 238.19 BXGC0021764 1-deoxy-d-glucitol C6H14O5 SKCKOFZKJLZSFA-SLPGGIOYSA-N OC[C@H]([C@H]([C@@H]([C@@H](O)C)O)O)O InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6+/m0/s1 (2R,3R,4R,5S)-hexane-1,2,3,4,5-pentol 166.08 10678630 BXGC0021765 n.a C15H22O2 ANKFPIBCTISOBX-IDTSFGKNSA-N Cc1coc2c1[C@H](O)[C@]1([C@@H](C2)CCC[C@@H]1C)C InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3/t10-,11+,14-,15+/m0/s1 234.16 BXGC0021766 sesamin C20H18O6 PEYUIKBAABKQKQ-XGMIPLPHSA-N C1Oc2c(O1)cc(cc2)[C@H]1OCC2C1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13?,14?,19-,20-/m1/s1 5-[(3S,6S)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole 354.11 25245913 CHEMBL1708854 BXGC0021767 n.a C39H41NO10 QFBTXJKZWZKREH-JCTBOCJISA-N CC(=O)O[C@H]1[C@H](OC(=O)C=Cc2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@@]2([C@@]([C@H]1OC(=O)c1cccnc1)(C)O)OC3(C)C InChI=1S/C39H41NO10/c1-24(41)46-31-32(48-30(42)19-18-25-13-8-6-9-14-25)37(4)29(47-34(43)26-15-10-7-11-16-26)21-28-22-39(37,50-36(28,2)3)38(5,45)33(31)49-35(44)27-17-12-20-40-23-27/h6-20,23,28-29,31-33,45H,21-22H2,1-5H3/t28-,29+,31+,32+,33+,37-,38+,39-/m1/ 683.27 BXGC0021768 Elemol C15H26O GFJIQNADMLPFOW-UHFFFAOYSA-N C=CC1(C)CCC(CC1C(=C)C)C(O)(C)C InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3 2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)propan-2-ol 222.2 547972 BXGC0021769 n.a C14H20O7 ILRCGYURZSFMEG-RQICVUQASA-N OC[C@H]1OC(OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14?/m1/s1 (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol 300.12 21123711 BXGC0021770 Gypenoside LXVII C53H90O23 RSUJKKQKHUMRGZ-OPGDDASESA-N OC[C@H]1O[C@@H](OC2C(O)CC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H90O23/c1-23(2)9-8-14-52(7,76-47-42(68)38(64)36(62)30(73-47)21-70-45-40(66)33(59)27(58)20-69-45)25-12-15-50(5)24(25)10-11-32-51(50,6)16-13-31-49(3,4)44(26(57)17-53(31,32)22-56)75-48-43(39(65)35(61)29(19-55)72-48)74-46-41(67)37(63)34(60)28(18-5 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[2-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12 1094.59 11968545 BXGC0021771 n.a C29H38O9 YOCULAYFPPWLRI-DDCUMARESA-N O=C[C@]12C[C@H]3O[C@@]4(O)C(=O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1 530.25 BXGC0021772 limonene-1,2-epoxide C10H16O CCEFMUBVSUDRLG-IDKOKCKLSA-N CC(=C)[C@H]1CCC2(C(C1)O2)C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 (3S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane 152.12 10953718 BXGC0021773 1,3-Dihydroxy-4,5-dimethoxyxanthone-1-O-beta-D-glucopyranoside C21H22O11 HRCCENSJCLPPIM-VBLNFAOOSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c3c2c(=O)c2c(o3)c(OC)ccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c1-28-10-5-3-4-8-14(24)13-11(6-9(23)19(29-2)20(13)32-18(8)10)30-21-17(27)16(26)15(25)12(7-22)31-21/h3-6,12,15-17,21-23,25-27H,7H2,1-2H3/t12-,15-,16+,17-,21-/m1/s1 3-hydroxy-4,5-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 450.12 5316767 BXGC0021774 1,2,4-trithiane C3H6S3 CKNHWDCFHMOKLL-UHFFFAOYSA-N S1CCSSC1 InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2 1,2,4-trithiane 137.96 14243801 BXGC0021775 Naphthalene-1,8-Diol C10H8O2 OENHRRVNRZBNNS-UHFFFAOYSA-N Oc1cccc2c1c(O)ccc2 InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H naphthalene-1,8-diol 160.05 68438 CHEMBL203537 BXGC0021776 Periplogenin C23H34O5 QJPCKAJTLHDNCS-UHFFFAOYSA-N OC1CCC2(C(C1)(O)CCC1C2CCC2(C1(O)CCC2C1=CC(=O)OC1)C)C InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3 3-(3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-furan-5-one 390.24 608378 BXGC0021777 n.a C15H18O4 OOFQAUVGYPFQPZ-JQPXUNLUSA-N C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1([C@@H]2[C@](C)(O)C=C1)O InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(16)19-11(10)12-14(3,17)6-7-15(8,12)18/h6-7,10-12,17-18H,1-2,4-5H2,3H3/t10-,11-,12-,14+,15+/m0/s1 262.12 BXGC0021778 n.a C17H24O JAMBSETYMWNZBT-MQNTZWLQSA-N CC[C@@H](C#CC#CC/C=C\CCCCCC=C)O InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3,10-11,17-18H,1,4-9,12H2,2H3/b11-10-/t17-/m0/s1 244.18 BXGC0021779 N-Formylanonaine C18H15NO3 UNKDZOMBELOPQZ-CQSZACIVSA-N O=CN1CCc2c3[C@H]1Cc1ccccc1c3c1c(c2)OCO1 InChI=1S/C18H15NO3/c20-9-19-6-5-12-8-15-18(22-10-21-15)17-13-4-2-1-3-11(13)7-14(19)16(12)17/h1-4,8-9,14H,5-7,10H2/t14-/m1/s1 293.11 158516 50322068 CHEMBL1170090 BXGC0021780 1-O-(4-Hydroxy-trans-cinnamoyl)-2-O-(alpha-D-glucopyranosyl)-6-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-beta-D-fructofuranose C31H36O16 ZKMBADUFQINEPA-VUFRXCLUSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H36O16/c1-42-20-12-17(4-9-19(20)34)6-11-23(35)43-14-22-26(38)29(41)31(46-22,47-30-28(40)27(39)25(37)21(13-32)45-30)15-44-24(36)10-5-16-2-7-18(33)8-3-16/h2-12,21-22,25-30,32-34,37-41H,13-15H2,1H3/b10-5+,11-6+/t21-,22-,25-,26-,27+,28-,29+,30-,31 [(2S,3S,4S,5R)-3,4-dihydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 664.2 11735009 BXGC0021781 4-Methyl-1,3-dioxane C5H10O2 INCCMBMMWVKEGJ-UHFFFAOYSA-N CC1CCOCO1 InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3 4-methyl-1,3-dioxane 102.07 14269 BXGC0021782 Undecyl acetate C13H26O2 CKQGCFFDQIFZFA-UHFFFAOYSA-N CCCCCCCCCCCOC(=O)C InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3 undecyl acetate 214.19 15605 CHEMBL2228459 BXGC0021783 n.a C47H76O20 QIMBOUOMXGXUQK-IAEVLSNWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O20/c1-20-29(54)32(57)34(59)38(63-20)65-36-30(55)24(52)17-62-40(36)67-41(61)47-12-11-42(2,3)13-22(47)21-7-8-26-43(4)14-23(51)37(66-39-35(60)33(58)31(56)25(16-48)64-39)46(18-49,19-50)27(43)9-10-44(26,5)45(21,6)15-28(47)53/h7,20,22-40,48-60H, 960.49 BXGC0021784 retrorsine C18H25NO6 BCJMNZRQJAVDLD-BASWHVEKSA-N C/C=C\1/CC(C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3- 351.17 5352411 BXGC0021785 Methyl 2,7-Dihydroxy-4-Isopropyl-6-Methyl-1-Naphthoate C16H18O4 FEOZGAGVOUZGSU-UHFFFAOYSA-N COC(=O)c1c(O)cc(c2c1cc(O)c(c2)C)C(C)C InChI=1S/C16H18O4/c1-8(2)10-6-14(18)15(16(19)20-4)12-7-13(17)9(3)5-11(10)12/h5-8,17-18H,1-4H3 methyl 2,7-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylate 274.12 71726176 CHEMBL2386316 BXGC0021786 n.a C19H24O9 FMWOBHDJHZMMIM-ZUTQTTNMSA-N O=C1C=C([C@@H](O1)[C@@]1(C)C[C@H]([C@@]23[C@@H]1[C@@H](O)[C@@H]1OC(=O)[C@@H]([C@]3([C@@]1(OC2)C)O)O)O)C InChI=1S/C19H24O9/c1-7-4-9(21)27-13(7)16(2)5-8(20)18-6-26-17(3)14(10(22)11(16)18)28-15(24)12(23)19(17,18)25/h4,8,10-14,20,22-23,25H,5-6H2,1-3H3/t8-,10-,11-,12+,13-,14+,16+,17-,18-,19-/m1/s1 396.14 10453339 BXGC0021787 Non-2-enal C9H16O BSAIUMLZVGUGKX-UHFFFAOYSA-N CCCCCCC=CC=O InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3 non-2-enal 140.12 17166 BXGC0021788 n.a C17H24O8 HRYIDVZLDQBLFF-SPGVSREJSA-N OC[C@H]1O[C@H](O[C@@H](CC(=O)O)CCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20)/t11-,12-,14-,15+,16+,17+/m1/s1 356.15 BXGC0021789 n.a C21H20O11 QALQCLOCLGDLDQ-GTAZHCIVSA-N C[C@@H]([C@@H]1O[C@H]([C@@H]([C@@H]1O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O)O InChI=1S/C21H20O11/c1-7(22)19-17(28)18(29)21(32-19)30-9-5-12(25)14-13(6-9)31-20(16(27)15(14)26)8-2-3-10(23)11(24)4-8/h2-7,17-19,21-25,27-29H,1H3/t7-,17-,18+,19-,21+/m0/s1 448.1 BXGC0021790 n.a C12H16O7 BJRNKVDFDLYUGJ-MTVMDMGHSA-N OC[C@@H]1O[C@@H](Oc2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9+,10+,11-,12+/m0/s1 (2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol 272.09 40467854 BXGC0021791 Pyrimidinone C18H27N3O4S QMYKWNYBSBURDT-UHFFFAOYSA-N CC1CCC(C(C1)OC(=O)C1SCC(O1)n1ccc(=N)nc1O)C(C)C InChI=1S/C18H27N3O4S/c1-10(2)12-5-4-11(3)8-13(12)24-16(22)17-25-15(9-26-17)21-7-6-14(19)20-18(21)23/h6-7,10-13,15,17H,4-5,8-9H2,1-3H3,(H2,19,20,23) (5-methyl-2-propan-2-ylcyclohexyl) 5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate 381.17 20712955 BXGC0021792 n.a C20H26O3 DHUCMVAZNHOIPY-GOSISDBHSA-N COc1cc(CC[C@@H](CCCCc2ccccc2)O)ccc1O InChI=1S/C20H26O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,18,21-22H,5-6,9-11,13H2,1H3/t18-/m1/s1 314.19 BXGC0021793 Rutalinium C16H21NO4 KFGOQCZWSSFDBK-UHFFFAOYSA-O COC1C2CC(O)C(OC2=N(=C2C1=CC(=[O+])C=C2)C)(C)C InChI=1S/C16H21NO4/c1-16(2)13(19)8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-16/h5-7,11,13-14,19H,8H2,1-4H3/p+1 5-methoxy-2,2,10-trimethyl-3,4,4a,5-tetrahydropyrano[2,3-b]quinolin-10-ium-3,7-diol 292.15 5321032 BXGC0021794 n.a C29H38O3 LOUZXPCOHWEXGD-IIXBXTDBSA-N C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C29H38O3/c1-6-21(2)8-15-25-22(3)9-16-26-28(4,18-7-19-29(25,26)5)20-32-27(31)17-12-23-10-13-24(30)14-11-23/h6,10-14,17,25-26,30H,1-3,7-9,15-16,18-20H2,4-5H3/b17-12+/t25-,26-,28+,29+/m1/s1 434.28 BXGC0021795 Forsythoside D C20H30O13 PESJTXLXMMWKDK-QBASSBPSSA-N O[C@@H]1[C@@H](O)[C@H](OCC(c2ccc(c(c2)O)O)O)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C20H30O13/c1-7-13(24)15(26)17(28)19(32-7)31-6-12-14(25)16(27)18(29)20(33-12)30-5-11(23)8-2-3-9(21)10(22)4-8/h2-4,7,11-29H,5-6H2,1H3/t7-,11?,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 478.17 5317383 BXGC0021796 n.a C25H44N2O UCNIUVSOJLHWRM-DCTLDXQPSA-N OC[C@@]12CC[C@H]3[C@@H]([C@H]2CC[C@@H]1[C@H](N(C)C)C)CC=C1[C@]3(C)CC[C@@H](C1)N(C)C InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19+,20+,21-,22+,23-,24+,25+/m1/s1 388.35 BXGC0021797 Neomenthol C10H20O NOOLISFMXDJSKH-MGRQHWMJSA-N C[C@@H]1CC[C@@H](C(C1)O)C(C)C InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10?/m1/s1 (2R,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol 156.15 19243 BXGC0021798 Paniculide C C15H18O5 KOAZVDFZCVBRBA-XEGUGMAKSA-N OC[C@]12C[C@@H]3OC(=O)C(=C3C(=O)[C@@H]2O1)CCC=C(C)C InChI=1S/C15H18O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,13,16H,3,5-7H2,1-2H3/t10-,13-,15-/m0/s1 (1aS,2aS,6aR)-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2a,6a-dihydro-2H-oxireno[2,3-f][1]benzofuran-4,6-dione 278.12 101289824 BXGC0021799 n.a C23H24O9 AHVGRDMMMLZUJT-FHDYCXBFSA-N OC[C@H]1C[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O9/c1-30-13-4-2-11(3-5-13)15-10-31-17-8-14(7-16(25)19(17)21(15)27)32-18-6-12(9-24)20(26)23(29)22(18)28/h2-5,7-8,10,12,18,20,22-26,28-29H,6,9H2,1H3/t12-,18-,20-,22+,23+/m1/s1 444.14 BXGC0021800 isobornyl thiocyanoacetate C13H19NO2S IXEVGHXRXDBAOB-BREBYQMCSA-N N#CSCC(=O)O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/m1/s1 [(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate 253.11 13218779 CHEMBL2362906 BXGC0021801 n.a C25H28O6 HFMODWQJWPKJOG-XVAXKUICSA-N O=C1C=C2[C@H]([C@@]3([C@@H](C1)C(C)(C)OC(=O)C=C3)C)CC[C@@]1([C@H]2C(=O)O[C@H]1c1ccoc1)C InChI=1S/C25H28O6/c1-23(2)18-12-15(26)11-16-17(24(18,3)9-6-19(27)31-23)5-8-25(4)20(16)22(28)30-21(25)14-7-10-29-13-14/h6-7,9-11,13,17-18,20-21H,5,8,12H2,1-4H3/t17-,18+,20-,21+,24-,25-/m1/s1 424.19 BXGC0021802 bacopaside V C41H66O13 RJDSARTZFIBDAR-HYXREVLBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)[C@@H](CO2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-20(2)14-21-16-50-41-18-40(19-51-41)22(33(41)39(21,7)48)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)53-34-31(47)32(23(43)17-49-34)54-35-30(46)29(45)28(44)24(15-42)52-35/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22-,23+,24-,25+,2 766.45 11072737 BXGC0021803 n.a C25H24O12 IYXQRCXQQWUFQV-ZSGFIFMUSA-N O=C(O[C@@H]1[C@@H](O)C[C@@](C[C@@H]1O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m0/s1 516.13 BXGC0021804 2,4-dihydroxy-6-(2-oxopropyl)benzoic acid C10H10O5 SIXWWNJBOOYCOG-UHFFFAOYSA-N CC(=O)Cc1cc(O)cc(c1C(=O)O)O InChI=1S/C10H10O5/c1-5(11)2-6-3-7(12)4-8(13)9(6)10(14)15/h3-4,12-13H,2H2,1H3,(H,14,15) 2,4-dihydroxy-6-(2-oxopropyl)benzoic acid 210.05 150898 BXGC0021805 n.a C30H46O4 RUJQEBHXYLCSKV-KMXBEPBASA-N O[C@H]1C[C@@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,23-,26+,27+,28-,29+,30+/m0/s1 470.34 BXGC0021806 9alpha,10beta-Diacetoxy-4,20-epoxytaxa-11-ene-2alpha,5alpha,14beta-triol C24H36O8 NUUKXVCPVBASKB-IHLFUITBSA-N CC(=O)O[C@@H]1C2=C(C)C[C@@H]([C@H](C2(C)C)[C@H]([C@H]2[C@@]([C@H]1OC(=O)C)(C)CC[C@@H]([C@@]12OC1)O)O)O InChI=1S/C24H36O8/c1-11-9-14(27)17-18(29)20-23(6,8-7-15(28)24(20)10-30-24)21(32-13(3)26)19(31-12(2)25)16(11)22(17,4)5/h14-15,17-21,27-29H,7-10H2,1-6H3/t14-,15-,17-,18+,19+,20-,21-,23+,24-/m0/s1 452.24 11247972 BXGC0021807 N-Methylhexylamine C7H17N XJINZNWPEQMMBV-UHFFFAOYSA-N CCCCCCNC InChI=1S/C7H17N/c1-3-4-5-6-7-8-2/h8H,3-7H2,1-2H3 N-methylhexan-1-amine 115.14 37079 BXGC0021808 Pelargonin C27H30O15 SLCKJKWFULXZBD-ZOTFFYTFSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 596.17 441772 BXGC0021809 n.a C36H48O20 YWRJHQARRGBUJB-SZFWDZQYSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O20/c1-48-21-7-4-17(11-19(21)40)9-10-50-36-33(56-34-29(46)26(43)20(41)15-51-34)32(55-35-30(47)28(45)27(44)23(13-37)52-35)31(24(14-38)53-36)54-25(42)8-5-16-3-6-18(39)22(12-16)49-2/h3-8,11-12,20,23-24,26-41,43-47H,9-10,13-15H2,1-2H3/t20-,23-, 800.27 BXGC0021810 n.a C7H14O4 BNXOUFNLXOGIOT-GBNDHIKLSA-N OC[C@H]1C[C@H](O)O[C@@H]([C@@H]1O)C InChI=1S/C7H14O4/c1-4-7(10)5(3-8)2-6(9)11-4/h4-10H,2-3H2,1H3/t4-,5-,6-,7+/m1/s1 (2R,4R,5R,6R)-4-(hydroxymethyl)-6-methyloxane-2,5-diol 162.09 22524486 BXGC0021811 n.a C25H24O7 RFGSOODRLBHPMO-UHFFFAOYSA-N Oc1cc(c2cc(=O)c3c(o2)cc2c(c3O)C=CC(O2)(C)C)c(c2c1OC(C)(C)CC2)O InChI=1S/C25H24O7/c1-24(2)7-5-12-18(31-24)11-19-20(22(12)29)15(26)10-17(30-19)14-9-16(27)23-13(21(14)28)6-8-25(3,4)32-23/h5,7,9-11,27-29H,6,8H2,1-4H3 436.15 BXGC0021812 2-(1-Propenyl)-3,4,5,6-tetrahydropyridine C8H13N SOEACRLLVZHBKW-GORDUTHDSA-N C/C=C/C1=NCCCC1 InChI=1S/C8H13N/c1-2-5-8-6-3-4-7-9-8/h2,5H,3-4,6-7H2,1H3/b5-2+ 6-[(E)-prop-1-enyl]-2,3,4,5-tetrahydropyridine 123.1 15937508 BXGC0021813 n.a C43H70O16 GDWJRZYSSFYSSR-BBDPIYTJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C43H70O16/c1-38(2)12-13-43(37(54)55-7)21(14-38)20-8-9-26-39(3)15-22(47)34(40(4,19-46)25(39)10-11-41(26,5)42(20,6)16-27(43)48)59-36-32(53)33(29(50)24(18-45)57-36)58-35-31(52)30(51)28(49)23(17-44)56-35/h8,21-36,44-53H,9-19H2,1-7H3/t21-,22-,23+,24+, 842.47 BXGC0021814 (4S)-2-Hydroxy-p-mentha-1-ene-3-one C10H16O2 QSIMLPCPCXVYDD-QMMMGPOBSA-N CC([C@@H]1CCC(=C(C1=O)O)C)C InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3/t8-/m0/s1 (6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one 168.12 12095091 BXGC0021815 3-methoxy-5-pentyl-phenol C12H18O2 MWWIDYNYLZQEQP-UHFFFAOYSA-N CCCCCc1cc(O)cc(c1)OC InChI=1S/C12H18O2/c1-3-4-5-6-10-7-11(13)9-12(8-10)14-2/h7-9,13H,3-6H2,1-2H3 3-methoxy-5-pentylphenol 194.13 14757449 CHEMBL503824 BXGC0021816 (S)-14-Methylhexadecanoic acid C17H34O2 FXUKWLSZZHVEJD-INIZCTEOSA-N CC[C@@H](CCCCCCCCCCCCC(=O)O)C InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1 (14S)-14-methylhexadecanoic acid 270.26 16039117 D0G BXGC0021817 n.a C20H34O3 SPDBGHVIBJGSPV-MZLYOLCLSA-N C/C=C(/[C@H]1O[C@]2([C@H]([C@@H]1O)[C@@]1(C)[C@H](O)CCC([C@@H]1CC2)(C)C)C)\C InChI=1S/C20H34O3/c1-7-12(2)16-15(22)17-19(5,23-16)11-8-13-18(3,4)10-9-14(21)20(13,17)6/h7,13-17,21-22H,8-11H2,1-6H3/b12-7+/t13-,14+,15+,16+,17-,19+,20+/m0/s1 322.25 BXGC0021818 Dimethoxydurene C12H18O2 CPDNGRVWRPXTGS-UHFFFAOYSA-N COc1c(C)c(C)c(c(c1C)C)OC InChI=1S/C12H18O2/c1-7-8(2)12(14-6)10(4)9(3)11(7)13-5/h1-6H3 1,4-dimethoxy-2,3,5,6-tetramethylbenzene 194.13 601765 BXGC0021819 n.a C33H52O18 LQGIUKGEJMQURS-NKNNUSEJSA-N OC[C@H]1O[C@@H](OC[C@H]([C@@H]2C[C@@H]([C@@H]([C@H]2COC(=O)C[C@H]2/C(=C\C)/[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H52O18/c1-5-15-17(19(30(44)45-4)12-48-31(15)51-33-29(43)27(41)25(39)22(9-35)50-33)7-23(37)46-11-18-14(3)20(36)6-16(18)13(2)10-47-32-28(42)26(40)24(38)21(8-34)49-32/h5,12-14,16-18,20-22,24-29,31-36,38-43H,6-11H2,1-4H3/b15-5+/t13-,14-,16+,17+,18 736.32 BXGC0021820 Carpesiolin C15H20O4 IOUNDPHKKPZPKB-GSNHZRAGSA-N C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1 (3aS,5R,5aS,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione 264.14 10015663 CHEMBL1644106 BXGC0021821 n.a C20H21NO5 FCZORVXRVVKVLF-LHSJRXKWSA-N COc1c(OC)ccc2c1C[C@H]1c3c2c2OCOc2cc3CCN1(=O)C InChI=1S/C20H21NO5/c1-21(22)7-6-11-8-16-20(26-10-25-16)18-12-4-5-15(23-2)19(24-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3/t14-,21+/m0/s1 355.14 BXGC0021822 n.a C3H2Br3Cl NDGNIMNEMOOJAF-GSVOUGTGSA-N Cl[C@H](C=C(Br)Br)Br InChI=1S/C3H2Br3Cl/c4-2(5)1-3(6)7/h1,3H/t3-/m1/s1 309.74 BXGC0021823 n.a C15H16O5 FQGUIRNHNGZCNL-ZDUSSCGKSA-N OO[C@H](C(=C)C)Cc1c(OC)ccc2c1oc(=O)cc2 InChI=1S/C15H16O5/c1-9(2)13(20-17)8-11-12(18-3)6-4-10-5-7-14(16)19-15(10)11/h4-7,13,17H,1,8H2,2-3H3/t13-/m0/s1 276.1 13917395 CHEMBL3426681 BXGC0021824 (20S)-3beta-(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy)-20-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-25-hydroperoxydammara-23-ene-12beta-ol C53H90O24 BXYLFYMKNYMCSK-LDOZHGPASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C/C=C/C(OO)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([ InChI=1S/C53H90O24/c1-48(2,77-68)13-9-14-53(8,76-46-42(67)38(63)36(61)28(73-46)22-70-44-40(65)33(58)25(57)21-69-44)23-10-16-52(7)32(23)24(56)18-30-50(5)15-12-31(49(3,4)29(50)11-17-51(30,52)6)74-47-43(39(64)35(60)27(20-55)72-47)75-45-41(66)37(62)34(59)26(1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14-pen 1110.58 21579922 BXGC0021825 n.a C21H30O6 SAIULYGEZGWEDU-RTWAWAEBSA-N CC(CC(=O)C1=C(O)[C@@]([C@@](C1=O)(O)CC=C(C)C)(O)C(=O)CC=C(C)C)C InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,25-27H,8,10-11H2,1-6H3/t20-,21+/m1/s1 378.2 BXGC0021826 glutathione C20H32N6O12S2 YPZRWBKMTBYPTK-JYBOHDQNSA-N OC(=O)CN=C(C(N=C(CC[C@@H](C(=O)O)N)O)CSSCC(C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11?,12?/m0/s1 (2S)-2-amino-5-[[3-[[2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid 612.15 44630308 BXGC0021827 Licorice glycoside C2 C36H38O16 GSIREHLZHMQJNR-YYYDHYCISA-N OCC1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)C([C@H]([C@@H]1O)O)O[C@@H]1OCC([C@@H]1O)(O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28?,30+,31-,32? [(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 726.22 42607810 BXGC0021828 2H-pyran, 2,2-dimethyl-6-(1-methylethenyl)- C21H20O6 IAYOSEMOKOQXBK-KRWDZBQOSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2O)(C)C InChI=1S/C21H20O6/c1-21(2)7-6-12-18(27-21)10-15(24)19-14(23)9-17(26-20(12)19)11-4-5-16(25-3)13(22)8-11/h4-8,10,17,22,24H,9H2,1-3H3/t17-/m0/s1 (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one 368.13 636525 BXGC0021829 n.a C17H22O6 BXLDHJZMXSUDLD-PXIVCPSUSA-N CC(=O)O[C@@H]1C2=C(C)C(=O)OC2=C[C@]2([C@@]1(C)[C@@H](C)CC[C@H]2O)O InChI=1S/C17H22O6/c1-8-5-6-12(19)17(21)7-11-13(9(2)15(20)23-11)14(16(8,17)4)22-10(3)18/h7-8,12,14,19,21H,5-6H2,1-4H3/t8-,12+,14+,16-,17-/m0/s1 322.14 BXGC0021830 1,10-epi-Cubenol C15H26O COGPRPSWSKLKTF-APIJFGDWSA-N CC1=C[C@@H]2[C@](CC1)(O)[C@H](C)CC[C@@H]2C(C)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m1/s1 (1R,4R,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol 222.2 91748749 BXGC0021831 Spartioidine C18H23NO5 FCEVNJIUIMLVML-ARDNGTNNSA-N C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-/m1/s1 333.16 6504360 CHEMBL1591009 BXGC0021832 n.a C10H12O4 SQNDTDKTNPRRBT-LURJTMIESA-N C[C@@H](CC(=O)c1c(O)cccc1O)O InChI=1S/C10H12O4/c1-6(11)5-9(14)10-7(12)3-2-4-8(10)13/h2-4,6,11-13H,5H2,1H3/t6-/m0/s1 196.07 BXGC0021833 GB-1a glucoside C36H32O15 XDIGGNGQHOSYOL-CALYIKIKSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2[C@@H]2[C@H](Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H32O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-10,12,22,25,29-30,32-34,36-41,43-44,46-47H,11,13H2/t22-,25+,29-,30+ (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 704.17 466322 CHEMBL451411 BXGC0021834 Methyl Rosmarinate C19H18O8 XHALVRQBZGZHFE-BBOMDTFKSA-N COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1 methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate 374.1 6479915 50210054 CHEMBL241405 BXGC0021835 7,8-Dihydroxyflavone C15H10O4 COCYGNDCWFKTMF-UHFFFAOYSA-N Oc1ccc2c(c1O)oc(cc2=O)c1ccccc1 InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H 7,8-dihydroxy-2-phenylchromen-4-one 254.06 1880 50093539 CHEMBL75267 BXGC0021836 Honokiol C18H18O2 FVYXIJYOAGAUQK-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol 266.13 72303 50157304 CHEMBL16901 BXGC0021837 Epipyriculol C14H16O4 YUQDGJSYYKKISE-BUJAFJOKSA-N C/C=C/[C@@H]([C@H](/C=C/c1cccc(c1C=O)O)O)O InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14-/m0/s1 2-[(1E,3S,4S,5E)-3,4-dihydroxyhepta-1,5-dienyl]-6-hydroxybenzaldehyde 248.1 13873379 BXGC0021838 n.a C15H22O4 BQDXDGDOYPUUOD-OEMOEHNSSA-N O=C1O[C@@H]2C(=C1C)C[C@@H]1[C@@H]([C@@](C2)(C)O)CC[C@@]1(C)O InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1 (3aS,5S,5aS,8R,8aR)-5,8-dihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydro-3aH-azuleno[6,5-b]furan-2-one 266.15 71725704 CHEMBL2386502 BXGC0021839 Neriumogenin A 3beta-D-digitaloside C30H40O8 PAKNXXANXAHILQ-AVAHVILPSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2=C3CC[C@]3(C2=CC=C3C2=CC(=O)OC2O)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H40O8/c1-15-24(32)26(35-4)25(33)28(36-15)37-17-9-11-29(2)16(13-17)5-6-18-20-7-8-21(19-14-23(31)38-27(19)34)30(20,3)12-10-22(18)29/h7-8,14-17,24-28,32-34H,5-6,9-13H2,1-4H3/t15-,16-,17+,24+,25-,26+,27?,28+,29+,30+/m1/s1 3-[(3S,5R,10S,13S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2H-furan-5-one 528.27 11800304 BXGC0021840 quercetin 3-O-beta-(2(G)-O-beta-xylopyranosyl-6(G)-O-alpha-rhamnopyranosyl)glucopyranoside C32H38O20 RLTNQOUWXZXZCS-VMMUDTPISA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+ 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one 742.2 5281690 CHEMBL4090909 BXGC0021841 Ergosterol Acetate C30H46O2 NGEVNHYPVVOXPB-RZZBNZQCSA-N CC(=O)O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8+/t20-,21+,24-,26+,27-,28-,29-,30+/m0/s1 [(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 438.35 6436903 BXGC0021842 Physalin A C28H30O10 VELDODQHYQSJOF-RPKVKFPNSA-N O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)C1=C)C InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1 526.18 44577487 50437351 CHEMBL504741 BXGC0021843 n.a C17H22O5 SYTRJRUSWMMZLV-BGVZLSKPSA-N CC(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)C InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12+,13+,14-,15-,17+/m0/s1 306.15 BXGC0021844 4,5-Dimethoxycanthin-6-One C16H12N2O3 ATONBUGCNDSBBC-UHFFFAOYSA-N COc1c(OC)c2nccc3c2n(c1=O)c1ccccc31 InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3 280.08 638215 CHEMBL2386324 BXGC0021845 Maculine C13H9NO4 VPNYHHBCMOYPCJ-UHFFFAOYSA-N COc1c2cc3OCOc3cc2nc2c1cco2 InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3 243.05 68232 CHEMBL503675 BXGC0021846 Cubeban-11-ol C15H26O UDKJLEWHLZPFOR-VTXCLYSXSA-N CC1CCC23C1C2[C@@H](CC[C@H]3C)C(O)(C)C InChI=1S/C15H26O/c1-9-7-8-15-10(2)5-6-11(14(3,4)16)13(15)12(9)15/h9-13,16H,5-8H2,1-4H3/t9?,10-,11-,12?,13?,15?/m1/s1 222.2 91747362 BXGC0021847 macarangioside D C19H30O8 AURHKHAKYLTFJN-DSFNCLLUSA-N OC[C@H]1O[C@@H](O[C@H](/C=C/[C@H]2C(=CC(=O)CC2(C)C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t10-,13-,14+,15+,16-,17+,18+/m0/s1 (4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 386.19 101412231 BXGC0021848 Methylnissolin-3-O-glucoside C23H26O10 PCIXSTFFMHVOMF-PBGSHFJYSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2ccc(c3OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13-,16+,17+,18-,19+,20-,23+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 462.15 101679160 BXGC0021849 n.a C47H72O20 PNOYMYGRNNZTRO-CIWLKVBTSA-N CO[C@@H]1C[C@H](O[C@H]([C@@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C InChI=1S/C47H72O20/c1-20-41(65-36-15-31(56-7)43(22(3)61-36)67-45-40(53)39(52)38(51)32(17-48)64-45)27(49)13-34(59-20)66-42-21(2)60-35(14-30(42)55-6)62-29-12-24-9-10-25-26(46(24,4)16-28(29)50)11-8-23-18-57-47(5)37(23)33(19-58-47)63-44(25)54/h9,18,20-22,25-4 956.46 21636204 BXGC0021850 Zerumin A C20H30O3 ZAWWSYIDZKWRAI-OFWUXJPWSA-N O=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CC(=O)O InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7+/t16-,17-,20+/m0/s1 (E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoic acid 318.22 10781840 CHEMBL459193 BXGC0021851 Botryosphaerilactone A C14H24O5 GGZMQQUHNRCSRE-WRVUBZDDSA-N OC[C@@H]1[C@@H](C)O[C@@H]([C@H]1C)OC[C@@H]1[C@@H](C)OC(=O)[C@H]1C InChI=1S/C14H24O5/c1-7-12(10(4)18-13(7)16)6-17-14-8(2)11(5-15)9(3)19-14/h7-12,14-15H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,12-,14-/m0/s1 (3S,4R,5R)-4-[[(2S,3S,4R,5R)-4-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one 272.16 102161309 BXGC0021852 n.a C17H24O3 BEZRAMBFCSSHHE-PBHPRKEXSA-N C[C@@H]([C@H](C#CC#C[C@@H](/C=C\CCCCCC=C)O)O)O InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9-/t15-,16+,17-/m0/s1 276.17 BXGC0021853 Hedychenone C20H26O2 MXTCKNHXBBXULO-VPWZWPDPSA-N CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C\c1cocc1)(C)CCCC2(C)C InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6-/t16-,18-,20+/m0/s1 (4S,4aR,8aS)-4-[(Z)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one 298.19 101286221 BXGC0021854 n.a C22H34O4 PTVDSZPMJVQUCE-UAZVEYKWSA-N CC(=O)OC[C@]1(O)C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C22H34O4/c1-14(23)26-13-22(25)12-21-10-7-16-19(2,3)18(24)8-9-20(16,4)17(21)6-5-15(22)11-21/h15-17,25H,5-13H2,1-4H3/t15-,16+,17-,20+,21+,22-/m1/s1 362.25 BXGC0021855 4-[(2R)-2-Hydroxy-3-Methylbut-3-Enoxy]Furo[3,2-G]Chromen-7-One C16H14O5 BVMOMQJYQYBMKL-LBPRGKRZSA-N O=c1ccc2c(o1)cc1c(c2OC[C@@H](C(=C)C)O)cco1 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m0/s1 4-[(2R)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one 286.08 44144315 CHEMBL1870203 BXGC0021856 n.a C30H52O3 WFJUVXCFHVKMKP-JLSVKIBISA-N O[C@@H]1C[C@@H]2[C@H]3[C@@H](CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@H]1CC2)(C)C)O)C)C)C(O)(C)C InChI=1S/C30H52O3/c1-25(2)21-10-14-30(8)24(28(21,6)13-11-22(25)32)20(31)17-19-23-18(26(3,4)33)9-12-27(23,5)15-16-29(19,30)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21-,22+,23-,24-,27-,28+,29-,30-/m1/s1 460.39 BXGC0021857 Carpachromene C22H20O5 SLFBWUSMSGUNQP-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1c(=O)cc(o2)c1ccc(cc1)OC)(C)C InChI=1S/C22H20O5/c1-22(2)10-9-15-18(27-22)12-19-20(21(15)25-4)16(23)11-17(26-19)13-5-7-14(24-3)8-6-13/h5-12H,1-4H3 5-methoxy-8-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 364.13 14607844 BXGC0021858 Scortechinone A C34H42O7 JXVGZQWFGMBBFV-UORHYOFISA-N CO[C@]12C=C3C(=O)c4c(O)c(CC=C(C)C)c5c(c4O[C@@]43[C@H](C1)C(O[C@@]4(C2=O)CC=C(C)C)(C)C)C(C)(C)[C@H](O5)C InChI=1S/C34H42O7/c1-17(2)11-12-20-25(35)23-26(36)21-15-32(38-10)16-22-31(8,9)41-33(29(32)37,14-13-18(3)4)34(21,22)40-28(23)24-27(20)39-19(5)30(24,6)7/h11,13,15,19,22,35H,12,14,16H2,1-10H3/t19-,22-,32-,33-,34+/m1/s1 562.29 44559179 CHEMBL449482 BXGC0021859 Urospermal A 15-glucoside C21H28O10 SMIZUXPJPXRGOS-XWCSJVOGSA-N O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2)/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H28O10/c1-10-16-13(24)5-11(7-22)3-2-4-12(6-14(16)30-20(10)28)9-29-21-19(27)18(26)17(25)15(8-23)31-21/h3,6-7,13-19,21,23-27H,1-2,4-5,8-9H2/b11-3+,12-6-/t13-,14+,15+,16+,17+,18-,19+,21+/m0/s1 (3aR,4S,6E,10Z,11aR)-4-hydroxy-3-methylidene-2-oxo-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde 440.17 23983719 BXGC0021860 n.a C30H44O4 LDPMIAHPDVDASX-RHXAIUOTSA-N OC[C@]12C=CC(=O)C([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)(C)C InChI=1S/C30H44O4/c1-25(2)13-15-29(24(33)34)16-14-27(5)19(20(29)17-25)7-8-22-28(27,6)11-9-21-26(3,4)23(32)10-12-30(21,22)18-31/h7,10,12,20-22,31H,8-9,11,13-18H2,1-6H3,(H,33,34)/t20-,21-,22-,27+,28+,29-,30+/m0/s1 468.32 BXGC0021861 n.a C14H16O4 FEBWDEBUAVAUDH-ZPIQJHQDSA-N C/C=C/[C@@H]([C@H]1OOCc2c(C=C1)cccc2O)O InChI=1S/C14H16O4/c1-2-4-13(16)14-8-7-10-5-3-6-12(15)11(10)9-17-18-14/h2-8,13-16H,9H2,1H3/b4-2+,8-7-/t13-,14-/m0/s1 248.1 BXGC0021862 Podophyllotoxone C22H20O8 ISCQYPPCSYRZOT-BKTGTZMESA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2C(=O)c2c1cc1OCOc1c2 InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19-/m0/s1 (5aR,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione 412.12 443014 CHEMBL2229978 BXGC0021863 n.a C17H24O11 MQLSOVRLZHTATK-XDMDVOKSSA-N C=C[C@H]1[C@@H](OC=C([C@H]1CC(=O)O)C(=O)OC)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17-/m1/s1 404.13 BXGC0021864 Hibicusin C48H60O9 HQBFUVHKMPXOEV-XXXCOPCQSA-N O=C(OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)/C=C/c1ccc(cc1)O)CC(CC3)(C)C)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C48H60O9/c1-43(2)23-24-47(42(54)55)25-26-48(29-56-40(52)17-11-31-9-15-35(50)36(51)27-31)33(34(47)28-43)14-16-38-45(5)21-20-39(44(3,4)37(45)19-22-46(38,48)6)57-41(53)18-10-30-7-12-32(49)13-8-30/h7-15,17-18,27,34,37-39,49-51H,16,19-26,28-29H2,1-6H3 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 780.42 11354754 BXGC0021865 n.a C35H56O8 QUBNLZCADIYAFW-VHEXTRIISA-N OC[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22+,23-,24-,25-,26+,27-,28+,31+,32-,33-,34-,35-/m1/s1 604.4 BXGC0021866 Aurantiacone C18H26O4 PCBUUYMKRTWQSY-MAUPQMMJSA-N C[C@H](Cc1cc(O)c(c(=O)o1)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C18H26O4/c1-12(2)6-5-7-13(3)8-9-16-17(20)11-15(10-14(4)19)22-18(16)21/h6,8,11,14,19-20H,5,7,9-10H2,1-4H3/b13-8+/t14-/m1/s1 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-[(2R)-2-hydroxypropyl]pyran-2-one 306.18 54702556 BXGC0021867 (2R)-4-Methoxy-2-[(Z)-2-Phenylethenyl]-2,3-Dihydropyran-6-One C14H14O3 XEAQIWGXBXCYFX-KRZKBDHCSA-N COC1=CC(=O)O[C@H](C1)/C=C\c1ccccc1 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7-/t12-/m0/s1 (2R)-4-methoxy-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one 230.09 6604256 CHEMBL1473874 BXGC0021868 Rengyoxide C8H14O3 ZJAVMYIMENEGJC-UHFFFAOYSA-N OCCC12CCC(O2)(CC1)O InChI=1S/C8H14O3/c9-6-5-7-1-3-8(10,11-7)4-2-7/h9-10H,1-6H2 1-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-4-ol 158.09 14353410 BXGC0021869 (2'R,3R)-4-[2-[(2'R,3R)-2'-(4-Hydroxyphenyl)-4',6,6'-trihydroxy-2-oxo-7-methoxyspiro[benzofuran-3(2H),3'(2'H)-benzofuran]-4-yl]ethenyl]-2'-(4-hydroxyphenyl)-4',6,6'-trihydroxy-2-oxospiro[benzofuran-3(2H),3'(2'H)-benzofuran] C45H30O15 GOKWLJPUFBDARA-LKNNFETBSA-N COc1c(O)cc(c2c1OC(=O)[C@@]12[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)/C=C/c1cc(O)cc2c1[C@]1(C(=O)O2)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2+/t40-, (2'R,3R)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(E)-2-[(2'R,3R)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one 810.16 17757603 BXGC0021870 Abscisic Acid C15H20O4 JLIDBLDQVAYHNE-LXGGSRJLSA-N OC(=O)/C=C(\C=C\C1(O)C(=CC(=O)CC1(C)C)C)/C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid 264.14 5375199 CHEMBL379808 BXGC0021871 lychnopholide C20H22O6 QATUWZPYBIHFFR-UVXIKMMUSA-N C/C=C(\C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6-8,14-15,17H,4,9H2,1-3,5H3/b10-6-,11-7-/t14-,15+,17+,20-/m1/s1 358.14 49767028 BXGC0021872 n.a C41H72O10 JEHWHTLUXYQZGI-QNNOEWQMSA-N CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C41H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35,38-42,45-47H,3-4,6,8-10,12,14-15,18-33H2,1-2H3/b7-5-,13-11-,17-16 724.51 BXGC0021873 11-Methoxydiaboline C22H26N2O4 CWUAKNMXNCKRQK-ZKRAORQLSA-N COc1ccc2c(c1)N(C(=O)C)[C@@H]1[C@@]32CCN2[C@H]3C[C@@H]3[C@H]1[C@H](O)OCC=C3C2 InChI=1S/C22H26N2O4/c1-12(25)24-17-9-14(27-2)3-4-16(17)22-6-7-23-11-13-5-8-28-21(26)19(20(22)24)15(13)10-18(22)23/h3-5,9,15,18-21,26H,6-8,10-11H2,1-2H3/t15-,18-,19+,20-,21+,22+/m0/s1 382.19 13994712 BXGC0021874 2,5-Dihydroxyphenylacetic acid butyl ester C12H16O4 OBADRPDESHGLDQ-UHFFFAOYSA-N CCCCOC(=O)Cc1cc(O)ccc1O InChI=1S/C12H16O4/c1-2-3-6-16-12(15)8-9-7-10(13)4-5-11(9)14/h4-5,7,13-14H,2-3,6,8H2,1H3 butyl 2-(2,5-dihydroxyphenyl)acetate 224.1 44217017 BXGC0021875 4-Epiisocembrol C20H34O YAPXSYXFLHDPCK-JFSWIZSLSA-N C/C/1=C/CC/C(=C/CC[C@@](/C=C/[C@H](CC1)C(C)C)(C)O)/C InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9-/t19-,20+/m0/s1 (1R,2E,4R,7Z,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol 290.26 102364574 BXGC0021876 Lespedezol E C17H16O7 JEHZELNRHHBZFM-UHFFFAOYSA-N COc1cc(c(cc1O)O)C1COc2c(C1=O)c(O)c(c(c2)O)C InChI=1S/C17H16O7/c1-7-10(18)5-14-15(16(7)21)17(22)9(6-24-14)8-3-13(23-2)12(20)4-11(8)19/h3-5,9,18-21H,6H2,1-2H3 3-(2,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-6-methyl-2,3-dihydrochromen-4-one 332.09 101040113 BXGC0021877 Mezzettiaside 8 C38H64O17 RFBUDPHMUJKWKY-SHJIKHEYSA-N CCCCCC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)O)OC(=O)C)O)OCCCCCCCC InChI=1S/C38H64O17/c1-9-11-13-14-15-17-19-46-36-29(45)32(30(21(4)48-36)53-26(42)18-16-12-10-2)54-38-35(52-25(8)41)34(31(22(5)49-38)50-23(6)39)55-37-33(51-24(7)40)28(44)27(43)20(3)47-37/h20-22,27-38,43-45H,9-19H2,1-8H3/t20-,21-,22-,27-,28+,29+,30-,31-,32-, [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate 792.41 9987864 CHEMBL505158 BXGC0021878 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-UHFFFAOYSA-N O=C1OC2C(C1C)(O)C13C4(C2O)C(OC3=O)CC(C24C(O1)OC(=O)C2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 424.14 65243 CHEMBL266625 BXGC0021879 (-)-rel-acora-2,4(14),8-trien-15-oic acid C15H20O2 NNQORNHPOYUTFB-ZFWWWQNUSA-N CC([C@@H]1C=CC(=C)[C@@]21CCC(=CC2)C(=O)O)C InChI=1S/C15H20O2/c1-10(2)13-5-4-11(3)15(13)8-6-12(7-9-15)14(16)17/h4-6,10,13H,3,7-9H2,1-2H3,(H,16,17)/t13-,15-/m0/s1 (1R,5S)-4-methylidene-1-propan-2-ylspiro[4.5]deca-2,8-diene-8-carboxylic acid 232.15 51040470 CHEMBL1689208 BXGC0021880 Derriscanoside A C28H32O12 SOBUNGYBADTGQJ-ZIEHOKHKSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C[C@@H]([C@H]1O)O InChI=1S/C28H32O12/c1-13-22(30)25(33)26(34)27(38-13)37-11-17-9-20(29)24(32)28(40-17)39-16-7-8-18-21(10-16)36-12-19(23(18)31)14-3-5-15(35-2)6-4-14/h3-8,10,12-13,17,20,22,24-30,32-34H,9,11H2,1-2H3/t13-,17-,20-,22-,24+,25+,26+,27+,28+/m0/s1 7-[(2S,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one 560.19 6325060 BXGC0021881 phenylheptatriyne C13H8 ACKWHAMNCLDPRO-UHFFFAOYSA-N CC#CC#CC#Cc1ccccc1 InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3 hepta-1,3,5-triynylbenzene 164.06 77981 CHEMBL444776 BXGC0021882 Gibberellin A20 C19H24O5 OXFPYCSNYOFUCH-KQBHUUJHSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@@]2(C)C(=O)O3 InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1 332.16 5280481 BXGC0021883 n.a C32H40O14 SIEZSHWOPJNWFA-SQSDACCSSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@]([C@@]32OC([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)[C@H]3OC(=O)C)(C)C)(C)O InChI=1S/C32H40O14/c1-16(33)40-15-31-25(43-19(4)36)22(41-17(2)34)14-30(8,39)32(31)26(44-20(5)37)23(29(6,7)46-32)24(42-18(3)35)27(31)45-28(38)21-12-10-9-11-13-21/h9-13,22-27,39H,14-15H2,1-8H3/t22-,23+,24-,25-,26+,27-,30-,31-,32-/m0/s1 648.24 14078468 CHEMBL3577221 BXGC0021884 Nigakilactone F C22H32O7 OFOPXAFBCZQTFU-KOEFXMDHSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O InChI=1S/C22H32O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-14,16-17,19,24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,16+,17-,19-,20+,21-,22+/m1/s1 408.21 21125501 BXGC0021885 Acronidine C18H17NO4 MUJFBNIGLPDCAE-UHFFFAOYSA-N COc1cc2nc3occc3c(c2c2c1OC(C)(C)C=C2)OC InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3 311.12 266046 BXGC0021886 3-eudesmene-1beta,11-diol C15H26O2 MOURJLAFUXNWJF-QVHKTLOISA-N CC1=CC[C@H]([C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)O InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h5,11-13,16-17H,6-9H2,1-4H3/t11-,12+,13-,15-/m1/s1 (1R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol 238.19 101928774 BXGC0021887 Bruceene C20H26O8 XOCAUHIMAORHTN-AIGRQIEHSA-N O=C1O[C@@H]2C[C@H]3C(=C)C=C[C@H]([C@@]3([C@@H]3[C@@]42[C@]([C@H]1O)(O)[C@](C)(OC4)[C@H]([C@@H]3O)O)C)O InChI=1S/C20H26O8/c1-8-4-5-10(21)17(2)9(8)6-11-19-7-27-18(3,14(23)12(22)13(17)19)20(19,26)15(24)16(25)28-11/h4-5,9-15,21-24,26H,1,6-7H2,2-3H3/t9-,10+,11+,12+,13+,14-,15-,17+,18+,19+,20+/m0/s1 394.16 101600137 BXGC0021888 Artesunate C19H28O8 FIHJKUPKCHIPAT-RLQWWVEOSA-N OC(=O)CCC(=O)O[C@@H]1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18?,19-/m1/s1 384.18 16394563 BXGC0021889 n.a C25H28O7 ASLBIZLCWCSZGR-LJQANCHMSA-N COc1cc2oc3cc4O[C@H](Cc4c(c3c(=O)c2c(c1OC)CC=C(C)C)O)C(O)(C)C InChI=1S/C25H28O7/c1-12(2)7-8-13-20-16(11-18(29-5)24(13)30-6)31-17-10-15-14(22(26)21(17)23(20)27)9-19(32-15)25(3,4)28/h7,10-11,19,26,28H,8-9H2,1-6H3/t19-/m1/s1 440.18 BXGC0021890 n.a C16H14O8 YCDTYNVODFTPCZ-INIZCTEOSA-N COc1c(O)cc(cc1O)C[C@]1(O)Oc2c(C1=O)c(O)cc(c2)O InChI=1S/C16H14O8/c1-23-14-10(19)2-7(3-11(14)20)6-16(22)15(21)13-9(18)4-8(17)5-12(13)24-16/h2-5,17-20,22H,6H2,1H3/t16-/m0/s1 (2S)-2-[(3,5-dihydroxy-4-methoxyphenyl)methyl]-2,4,6-trihydroxy-1-benzofuran-3-one 334.07 92298899 BXGC0021891 n.a C20H30O5S FQNSBAJAEUVMAS-SNLVVRNGSA-N CS/C=C/C(=O)O[C@@H](COC(=O)/C=C\C=C\CCCCC/C=C/C)CO InChI=1S/C20H30O5S/c1-3-4-5-6-7-8-9-10-11-12-13-19(22)24-17-18(16-21)25-20(23)14-15-26-2/h3-4,10-15,18,21H,5-9,16-17H2,1-2H3/b4-3+,11-10+,13-12-,15-14+/t18-/m1/s1 382.18 BXGC0021892 helveticoside C29H42O9 QBILRDAMJUPXCX-AGAUEGNUSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 534.28 441860 BXGC0021893 Norepinephrine C8H11NO3 SFLSHLFXELFNJZ-QMMMGPOBSA-N NC[C@@H](c1ccc(c(c1)O)O)O InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol 169.07 439260 DB00368 LNR 50029051 CHEMBL1437 BXGC0021894 2,3-Dihydro-5,7-dihydroxy-6-(beta-D-glucopyranosyl)-2beta-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one C21H22O11 FNJRUYGFVNGXTL-UQBALUMJSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)C(=O)C[C@@H](O2)c1ccc(c(c1)O)O InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2/t12-,14-,17-,19+,20-,21+/m1/s1 (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 450.12 45271033 CHEMBL550666 BXGC0021895 Arisantetralone B C20H22O5 WFNWOPFVZGRWFA-RMDKCXRXSA-N COc1cc2C(=O)[C@@H](C)[C@H]([C@@H](c2cc1O)c1ccc(c(c1)OC)O)C InChI=1S/C20H22O5/c1-10-11(2)20(23)14-9-18(25-4)16(22)8-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1 (2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one 342.15 13844291 CHEMBL1079353 BXGC0021896 Methyl lambertianate C21H30O3 DCZZBGIVZGGJDO-BZLGROGESA-N COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1cocc1)C InChI=1S/C21H30O3/c1-15-6-9-18-20(2,11-5-12-21(18,3)19(22)23-4)17(15)8-7-16-10-13-24-14-16/h10,13-14,17-18H,1,5-9,11-12H2,2-4H3/t17-,18?,20+,21-/m0/s1 methyl (1S,4aR,5S)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 330.22 10664197 50065340 CHEMBL90212 BXGC0021897 amarogentin C29H30O13 DBOVHQOUSDWAPQ-WTONXPSSSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c(O)cc(cc1c1cccc(c1)O)O InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1 [(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate 586.17 115149 BXGC0021898 n.a C17H20O6 QFIKHFIONONHSR-OTHHFONVSA-N CC(=O)O[C@H]1CC(=C2[C@]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)(O)C(=CC2=O)C)C InChI=1S/C17H20O6/c1-7-5-12(22-10(4)18)13-9(3)16(20)23-15(13)17(21)8(2)6-11(19)14(7)17/h6,9,12-13,15,21H,5H2,1-4H3/t9-,12-,13+,15-,17+/m0/s1 [(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate 320.13 76764466 BXGC0021899 (2S,4S)-4-hydroxy-5-oxo-2-(trimethylammoniomethyl)pyrrolidine-2-carboxylate C9H16N2O4 YELMLJGVAMYPML-RCOVLWMOSA-N OC1=N[C@@](C[C@@H]1O)(C[N+](C)(C)C)C(=O)[O-] InChI=1S/C9H16N2O4/c1-11(2,3)5-9(8(14)15)4-6(12)7(13)10-9/h6,12H,4-5H2,1-3H3,(H-,10,13,14,15)/t6-,9-/m0/s1 (2S,4S)-4-hydroxy-5-oxo-2-[(trimethylazaniumyl)methyl]pyrrolidine-2-carboxylate 216.11 11390294 BXGC0021900 1,8-dimethyl-4-(propan-2-yl)spiro[4.5]dec-8-en-7-one C15H24O HBTHUBMUAHAWBC-QNIGDANOSA-N O=C1CC2(CC=C1C)[C@@H](C)CC[C@H]2C(C)C InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15?/m0/s1 (1S,4S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one 220.18 179370 BXGC0021901 (2S)-Naringenin-5-O-Beta-D-Glucopyranoside C21H22O10 MFQIWHVVFBCURA-ITSUVCJSSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](O3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2/t13-,16+,18+,19-,20+,21+/m0/s1 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 434.12 15559669 CHEMBL2152490 BXGC0021902 Nigakihemiacetal E C21H30O7 NWJNNRWDONVYAY-NJOYQYAKSA-N COC1=CC(C)C2[C@@](C1=O)(C)C1C(=O)[C@@H](O)[C@@]([C@H]3[C@@]1([C@@H](C2)O[C@@H](C3)O)C)(C)O InChI=1S/C21H30O7/c1-9-6-11(27-5)17(24)19(2)10(9)7-13-20(3)12(8-14(22)28-13)21(4,26)18(25)15(23)16(19)20/h6,9-10,12-14,16,18,22,25-26H,7-8H2,1-5H3/t9?,10?,12-,13-,14+,16?,18-,19+,20-,21+/m1/s1 394.2 5320143 BXGC0021903 zanthomuurolanine C37H45NO5 RDACIPRKFVDYFL-NXNPEKAUSA-N CO[C@@]1(C)CC[C@H]([C@H]2[C@@H]1CCC(=C2)C[C@@H]1c2c(OC)c(OC)ccc2c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29-,30+,37-/m0/s1 (13R)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 583.33 44567548 CHEMBL453164 BXGC0021904 forrestin B C24H36O8 PMZZXCPKAICNIA-XGNFGCHASA-N CC(=O)O[C@H]1[C@H](O)[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@]2([C@H]2[C@@]31C[C@H](C(=C)[C@H]3O)C[C@@H]2O)C)O InChI=1S/C24H36O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-21,27-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1 452.24 44577281 CHEMBL513345 BXGC0021905 Labda-8(17),12-Diene-15,16-Dial C20H30O2 TZCSIFOYBLPUIF-OQONWLFBSA-N O=CC/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C=O InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+/t17-,18-,20+/m0/s1 (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedial 302.22 11077520 CHEMBL112830 BXGC0021906 n.a C27H36O12 XUOAZZCHOKUHCF-URIJRVMESA-N OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=C[C@@H](C3)O)C(=O)OC)C)c2cocc2)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H36O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3/t13-,14+,16-,17-,18-,19-,20+,21+,22-,25+,26+,27-/m0/s1 552.22 BXGC0021907 curcumol C15H24O2 QRMPRVXWPCLVNI-XIQJJJERSA-N CC([C@@H]1CC23O[C@@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1 236.18 160771 BXGC0021908 Noraugustamine C16H17NO4 OIVKKFMREWGHJM-KHQCWPNPSA-N C1Oc2c(O1)cc1c(c2)[C@@]23CCN[C@@H]2CC[C@@H]2[C@H]3OC1O2 InChI=1S/C16H17NO4/c1-2-13-16(3-4-17-13)9-6-12-11(18-7-19-12)5-8(9)15-20-10(1)14(16)21-15/h5-6,10,13-15,17H,1-4,7H2/t10-,13-,14-,15?,16+/m1/s1 287.12 101366730 BXGC0021909 angustoline C20H17N3O2 NDHJXXLIRWAMEN-UHFFFAOYSA-N CC(c1cncc2c1cc1c3[nH]c4c(c3CCn1c2=O)cccc4)O InChI=1S/C20H17N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-11,22,24H,6-7H2,1H3 331.13 3084765 BXGC0021910 Embelinone C30H46O3 LFGMPZUAVBUIDP-FMBAYFKISA-N O=C1C[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@]32[C@H]2[C@]1(CO3)CCC(C2)(C)C)(C)CCC(=O)C4(C)C InChI=1S/C30H46O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-21H,8-18H2,1-7H3/t19-,20+,21+,26-,27+,28-,29+,30-/m0/s1 454.34 12114128 BXGC0021911 15,16-Epoxylabda-13(16),14-diene-8,19-diol C20H32O3 HWYJCPANXFVVGH-MFKWGIFDSA-N OC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]([C@@H]2CCc1ccoc1)(C)O)C InChI=1S/C20H32O3/c1-18(14-21)9-4-10-19(2)16(18)7-11-20(3,22)17(19)6-5-15-8-12-23-13-15/h8,12-13,16-17,21-22H,4-7,9-11,14H2,1-3H3/t16-,17+,18+,19-,20+/m0/s1 (1R,2R,4aR,5S,8aS)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 320.24 101675265 BXGC0021912 Caffeoyl-coa C30H42N7O19P3S QHRGJMIMHCLHRG-ZSELIEHESA-J O=C(/C=C/c1ccc(c(c1)[O-])[O-])SCCN=C(CCN=C([C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)[O-])[O-] InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12- [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate 925.12 45266599 BXGC0021913 Ebenfuran I C15H12O5 KJOUKFLQGCLIOG-UHFFFAOYSA-N COc1cc2oc(cc2cc1O)c1ccc(cc1O)O InChI=1S/C15H12O5/c1-19-15-7-13-8(4-12(15)18)5-14(20-13)10-3-2-9(16)6-11(10)17/h2-7,16-18H,1H3 4-(5-hydroxy-6-methoxy-1-benzofuran-2-yl)benzene-1,3-diol 272.07 10265236 50250228 CHEMBL523477 BXGC0021914 Holonamine C21H27NO2 IRJULQGCGHNQDS-RSOCUBRASA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@@H](N=C2)C)C InChI=1S/C21H27NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,11-12,15-19,24H,3-6,10H2,1-2H3/t12-,15-,16+,17-,18+,19+,20-,21-/m0/s1 325.2 76308534 CHEMBL2262648 BXGC0021915 Stigmastane-3,6-diol C29H52O2 FFLGORGANMRISQ-SJSKENPGSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)C InChI=1S/C29H52O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-27,30-31H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28-,29-/m1/s1 (3S,5S,6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol 432.4 12070151 BXGC0021916 cis-7-Dodecen-1-ol C12H24O WWDOVTHLTQFGOZ-WAYWQWQTSA-N CCCC/C=C\CCCCCCO InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h5-6,13H,2-4,7-12H2,1H3/b6-5- (Z)-dodec-7-en-1-ol 184.18 5362794 BXGC0021917 ligstroside C25H32O12 GMQXOLRKJQWPNB-MVVLSVRYSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(cc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1 methyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 524.19 14136859 CHEMBL1086877 BXGC0021918 clausine H C16H15NO4 BWOCIAHZUOFDLV-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(c(c1)OC)C(=O)OC InChI=1S/C16H15NO4/c1-19-9-4-5-10-11-7-12(16(18)21-3)15(20-2)8-14(11)17-13(10)6-9/h4-8,17H,1-3H3 methyl 2,7-dimethoxy-9H-carbazole-3-carboxylate 285.1 5315952 CHEMBL1927324 BXGC0021919 Kadsurenin K C20H22O5 QPJPDAWUDLZIDJ-GGUZZNHZSA-N C=CCC1=CC2(OC)[C@@H](C(C(C1=O)C2=O)c1ccc(c(c1)OC)O)C InChI=1S/C20H22O5/c1-5-6-13-10-20(25-4)11(2)16(17(18(13)22)19(20)23)12-7-8-14(21)15(9-12)24-3/h5,7-11,16-17,21H,1,6H2,2-4H3/t11-,16?,17?,20?/m1/s1 (6R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione 342.15 5318744 BXGC0021920 8-Hydroxy-4',5,7-trimethoxyflavone C18H16O6 AGCLYKVLFZSTJI-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2OC)OC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(22-2)9-15(23-3)17(20)18(16)24-13/h4-9,20H,1-3H3 8-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one 328.09 5318368 BXGC0021921 N'-[3-(2-formamidophenyl)-3-oxo-propyl]-N-[4-[(2-phenylacetyl)amino]butyl]propanediamide C25H30N4O5 WEIMWHWCTJBFGS-UHFFFAOYSA-N OC=Nc1ccccc1C(=O)CCN=C(CC(=NCCCCN=C(Cc1ccccc1)O)O)O InChI=1S/C25H30N4O5/c30-18-29-21-11-5-4-10-20(21)22(31)12-15-28-25(34)17-24(33)27-14-7-6-13-26-23(32)16-19-8-2-1-3-9-19/h1-5,8-11,18H,6-7,12-17H2,(H,26,32)(H,27,33)(H,28,34)(H,29,30) N'-[3-(2-formamidophenyl)-3-oxopropyl]-N-[4-[(2-phenylacetyl)amino]butyl]propanediamide 466.22 10253972 BXGC0021922 n.a C15H26O SNRRJYWOCWXKHG-CBBWQLFWSA-N C=C[C@]1(C)C[C@H](O)[C@H](C[C@H]1C(C)C)C(=C)C InChI=1S/C15H26O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,11-14,16H,1-2,8-9H2,3-6H3/t12-,13+,14+,15-/m1/s1 222.2 BXGC0021923 n.a C29H50O KZJWDPNRJALLNS-KHFGOMEOSA-N CC[C@@H](C(C)C)CC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24-,25+,26-,27+,28+,29-/m1/s1 414.39 BXGC0021924 Benzo[F]Quinoline C13H9N HCAUQPZEWLULFJ-UHFFFAOYSA-N c1ccc2c(c1)ccc1c2cccn1 InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H benzo[f]quinoline 179.07 6796 CHEMBL1565107 BXGC0021925 n.a C21H36O8 VOPHEWADGISOHQ-CQPIXSEISA-N OC[C@H]1O[C@@H](OC[C@]2(O)CC[C@H]([C@@H]3[C@H]2CC[C@@H]2[C@H]3[C@@]2(C)CO)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H36O8/c1-10-5-6-21(27,11-3-4-12-15(14(10)11)20(12,2)8-23)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21-/m1/s1 (2R,3R,4R,5R,6R)-2-[[(1S,1aR,3aR,4S,7R,7aS,7bS)-4-hydroxy-1-(hydroxymethyl)-1,7-dimethyl-2,3,3a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 416.24 23304338 BXGC0021926 Dihydrobaicalein C15H12O5 GPDJGLOROGNHJD-UHFFFAOYSA-N O=C1CC(Oc2c1c(O)c(c(c2)O)O)c1ccccc1 InChI=1S/C15H12O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-5,7,11,17-19H,6H2 5,6,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one 272.07 9816931 BXGC0021927 roseoside C19H30O8 SWYRVCGNMNAFEK-MHXFFUGFSA-N OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13-,14-,15+,16-,17-,19-/m1/s1 (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 386.19 9930064 CHEMBL482383 BXGC0021928 3-(2-Carboxyethyldisulfanyl)Propanoic Acid C6H10O4S2 YCLSOMLVSHPPFV-UHFFFAOYSA-N OC(=O)CCSSCCC(=O)O InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10) 3-(2-carboxyethyldisulfanyl)propanoic acid 210 95116 CHEMBL338743 BXGC0021929 Mulberrofuran C C34H28O9 WTGKDESIYCVAOP-UNTHUGQZSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)C InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1 [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone 580.17 157143 50179010 CHEMBL378806 BXGC0021930 Bussealin A C17H20O6 RBSLQVRZZJZYDP-UHFFFAOYSA-N COc1c(O)cc(cc1O)CCCc1ccc(c(c1O)O)OC InChI=1S/C17H20O6/c1-22-14-7-6-11(15(20)16(14)21)5-3-4-10-8-12(18)17(23-2)13(19)9-10/h6-9,18-21H,3-5H2,1-2H3 3-[3-(3,5-dihydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,2-diol 320.13 50900234 CHEMBL1631144 BXGC0021931 [(1S,5R)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (2R)-3-Hydroxy-2-Phenylpropanoate C17H23NO3 RKUNBYITZUJHSG-QXULXFAOSA-N OC[C@@H](c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m0/s1 [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate 289.17 637577 CHEMBL1379091 BXGC0021932 n.a C27H43NO4 RFENQHCDYDELRG-ZTVLJAPWSA-N OC[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO4/c1-15-24-22(32-27(15)9-6-16(14-29)13-28-27)11-21-19-5-4-17-10-18(30)7-8-25(17,2)20(19)12-23(31)26(21,24)3/h4,15-16,18-24,28-31H,5-14H2,1-3H3/t15-,16+,18-,19+,20-,21+,22-,23+,24-,25-,26+,27+/m0/s1 445.32 BXGC0021933 n.a C31H54O2 BPDZJMCTHRVRNC-HRAGAMGESA-N CC(=C)[C@H](CC[C@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C31H54O2/c1-20(2)21(3)12-19-31(9,33)23-13-17-29(7)22(23)10-11-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-26,32-33H,1,10-19H2,2-9H3/t21-,22+,23-,24-,25+,26-,28-,29+,30+,31+/m0/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R,5S)-2-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 458.41 101863231 BXGC0021934 n.a C36H38O8 WWZMXEIBZCEIFB-JLNQTMMISA-N O=C(Cc1ccc(cc1)O)OCC1=CC2C3OC4(OC2(C2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](CC3(O4)C(=C)C)C)Cc1ccccc1 InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28?,29?,32?,33-,34?,35?,36?/m1/s1 598.26 9916705 BXGC0021935 L-Factor C10H18O3 WPWMAIDTZPLUGB-IUCAKERBSA-N CCCCC[C@@H]([C@@H]1CCC(=O)O1)O InChI=1S/C10H18O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h8-9,11H,2-7H2,1H3/t8-,9-/m0/s1 (5S)-5-[(1S)-1-hydroxyhexyl]oxolan-2-one 186.13 10511762 BXGC0021936 (8S,9R)-9-Hydroxy-8-[2-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxypropan-2-Yl]-8,9-Dihydrofuro[2,3-H]Chromen-2-One C20H24O10 ALEQYOXVXJKFOM-MKKAWSSWSA-N OCC1OC(OC([C@H]2Oc3c([C@H]2O)c2oc(=O)ccc2cc3)(C)C)C(C(C1O)O)O InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10?,13?,14-,15?,16?,18+,19?/m1/s1 (8S,9R)-9-hydroxy-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one 424.14 15945058 CHEMBL1335374 BXGC0021937 n.a C35H62O6 XCXFDOLZQKIYBP-RBJVUHLPSA-N CCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@H]1CC[C@H](O1)CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32-,33+,34+/m0/s1 (2S)-4-[(2S)-2-hydroxy-12-[(2R,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one 578.45 10483312 CHEMBL321383 BXGC0021938 n.a C21H22O5 FZKIFWZDWHZTMM-UHFFFAOYSA-N COc1c2C=C(COc2cc(c1CC=C(C)C)O)c1cc(O)cc(c1)O InChI=1S/C21H22O5/c1-12(2)4-5-17-19(24)10-20-18(21(17)25-3)8-14(11-26-20)13-6-15(22)9-16(23)7-13/h4,6-10,22-24H,5,11H2,1-3H3 354.15 BXGC0021939 4-Tetradecanol C14H30O HRDGAIGDKJXHIU-UHFFFAOYSA-N CCCCCCCCCCC(CCC)O InChI=1S/C14H30O/c1-3-5-6-7-8-9-10-11-13-14(15)12-4-2/h14-15H,3-13H2,1-2H3 tetradecan-4-ol 214.23 33740 BXGC0021940 Muricellasteroid D C32H52O8 REJANJUFGSPZDW-ZTWYFUSESA-N C[C@H](CO[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)CC[C@H]([C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)(O)C)O InChI=1S/C32H52O8/c1-18(16-39-29-28(37)27(36)24(34)17-40-29)5-10-26(35)32(4,38)25-9-8-22-21-7-6-19-15-20(33)11-13-30(19,2)23(21)12-14-31(22,25)3/h15,18,21-29,34-38H,5-14,16-17H2,1-4H3/t18-,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32+/m0/s1 (8S,9S,10R,13S,14S,17S)-17-[(2R,3R,6S)-2,3-dihydroxy-6-methyl-7-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 564.37 53483752 BXGC0021941 n.a C20H28O4 QSXNOUPYXMWUKT-GIANBAGCSA-N C/C=C(\C(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)[C@@H](CC2)O)/C InChI=1S/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6-/t13-,14+,15+,18+,20+/m0/s1 332.2 BXGC0021942 Deguelin C23H22O6 ORDAZKGHSNRHTD-VQTJNVASSA-N COc1cc2c(cc1OC)OC[C@H]1[C@@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m0/s1 394.14 184223 BXGC0021943 n.a C25H30O13 QCPZTWAULZJVIK-YGPPJHJASA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O13/c1-25(34)16(27)8-13-14(22(32)33)9-36-23(18(13)25)38-24-21(31)20(30)19(29)15(37-24)10-35-17(28)7-4-11-2-5-12(26)6-3-11/h2-7,9,13,15-16,18-21,23-24,26-27,29-31,34H,8,10H2,1H3,(H,32,33)/b7-4+/t13-,15-,16+,18-,19-,20+,21-,23+,24+,25+/m1/s1 538.17 BXGC0021944 Pomiferin C C21H30O4 JSYXVZUBVBFHGI-GQWLDOHISA-N COc1c(O)c2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,16(13)17(22)18(14)25-5)9-6-10-21(15,4)19(23)24/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,20+,21-/m1/s1 (1R,4aS,10aR)-5-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 346.21 21632854 BXGC0021945 gynoside A C41H70O13 QAKYPUDKYKSDPU-PVMVRJIDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)CC[C@H](O2)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O13/c1-36(2)24-10-15-39(6)25(17-21(43)28-20(9-14-40(28,39)7)41(8)16-12-27(54-41)37(3,4)49)38(24,5)13-11-26(36)52-35-33(29(45)22(44)19-50-35)53-34-32(48)31(47)30(46)23(18-42)51-34/h20-35,42-49H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,2 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]o 770.48 21580242 BXGC0021946 Nobilin C20H26O5 QFINJHBXXJQKPB-YVRWQVCISA-N C/C=C(\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C)/C InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1 [(3aR,4S,6E,9S,10Z,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate 346.18 11953937 50433432 CHEMBL2380798 BXGC0021947 Buergerinin E C10H16O5 OKLIAPLLOUMEOG-TYKPCOJTSA-N CO[C@H]1[C@@H]2CCO[C@H]3[C@@H]2[C@]([C@@H]1O)(O)CO3 InChI=1S/C10H16O5/c1-13-7-5-2-3-14-9-6(5)10(12,4-15-9)8(7)11/h5-9,11-12H,2-4H2,1H3/t5-,6-,7+,8-,9-,10-/m1/s1 216.1 102153621 BXGC0021948 Bavachinin A C21H22O4 VOCGSQHKPZSIKB-FQEVSTJZSA-N COc1cc2O[C@@H](CC(=O)c2cc1CC=C(C)C)c1ccc(cc1)O InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 (2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 338.15 10337211 50084040 CHEMBL1551302 BXGC0021949 Odoratisol C C20H24O5 GMXMKSFJQLFOSO-MWRFHTASSA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20+/m1/s1 4-[(2R,3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 344.16 11523033 BXGC0021950 2-aminobenzyl alcohol C7H9NO VYFOAVADNIHPTR-UHFFFAOYSA-N OCc1ccccc1N InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2 (2-aminophenyl)methanol 123.07 21439 DB03058 SOA CHEMBL1235999 BXGC0021951 Dehydro-10-gingerdione C21H30O4 NILVTWAPVHQVPS-UINJHVQLSA-N CCCCCCCCCC(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-16,23-24H,3-10H2,1-2H3/b13-11+,19-16- (1E,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradeca-1,3-dien-5-one 346.21 22608831 BXGC0021952 n.a C30H50O4 MFGPOUKCANVBPW-PNKUKGHLSA-N OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)CO)O)O)(C)C InChI=1S/C30H50O4/c1-25(2)11-13-30(18-32)14-12-28(5)19(20(30)15-25)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)9-10-29(23,28)6/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,26-,27-,28+,29+,30+/m0/s1 474.37 BXGC0021953 Ethyl pentacosanoate C27H54O2 HZLJOMXKSSFKNU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC InChI=1S/C27H54O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-4-2/h3-26H2,1-2H3 ethyl pentacosanoate 410.41 3015448 BXGC0021954 n.a C22H33NO3 DHFGSUNKOXDUNF-HGUSUNDGSA-N CCN1C[C@@]2(C)CC[C@@H]([C@@]34[C@@H]1[C@@H](C[C@@H]23)[C@@]12[C@H]4[C@H](O)[C@@H](CC1)C(=C)[C@H]2O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15-,16+,17+,18-,19+,20+,21+,22-/m0/s1 359.25 BXGC0021955 15-O-deacetylnimbolidin B C36H48O11 BMWZKYUHNUEOJU-PNHGQMSBSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@H]([C@@]1(C)C1=C(C)[C@@H](C[C@@H]1O)c1ccoc1)OC(=O)/C(=C/C)/C)OC3)C)OC(=O)C InChI=1S/C36H48O11/c1-10-18(2)33(41)47-32-30-31-34(6,17-44-30)26(45-20(4)37)15-27(46-21(5)38)35(31,7)25(14-28(40)42-9)36(32,8)29-19(3)23(13-24(29)39)22-11-12-43-16-22/h10-12,16,23-27,30-32,39H,13-15,17H2,1-9H3/b18-10+/t23-,24+,25-,26-,27+,30-,31+,32-,34-, 656.32 11650425 BXGC0021956 8-Methylnonanal C10H20O WDMOXLRWVGEXJV-UHFFFAOYSA-N O=CCCCCCCC(C)C InChI=1S/C10H20O/c1-10(2)8-6-4-3-5-7-9-11/h9-10H,3-8H2,1-2H3 8-methylnonanal 156.15 14862 BXGC0021957 Eryciboside F C31H36O18 YIKMDUILDWUKKL-LJCQSLGBSA-N COc1cc2ccc(=O)oc2c(c1O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)OC InChI=1S/C31H36O18/c1-40-15-8-14(9-16(41-2)20(15)33)28(38)45-11-31(39)12-46-30(27(31)37)44-10-18-21(34)22(35)23(36)29(47-18)49-25-17(42-3)7-13-5-6-19(32)48-24(13)26(25)43-4/h5-9,18,21-23,27,29-30,33-37,39H,10-12H2,1-4H3/t18-,21-,22+,23-,27+,29+,30-,31-/m1 [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 696.19 46185077 CHEMBL1076769 BXGC0021958 Cryptoquinonemethide D C30H42O3 HCFGMTANKHPFJU-PGTRWGDISA-N CC(C1=C2C3=C([C@H]([C@@]42CC[C@]2([C@@H]4C2)C(C)C)O)C[C@@H]2[C@](C3=C(C1=O)O)(C)CCCC2(C)C)C InChI=1S/C30H42O3/c1-15(2)20-22-21-17(26(33)30(22)12-11-29(16(3)4)14-19(29)30)13-18-27(5,6)9-8-10-28(18,7)23(21)25(32)24(20)31/h15-16,18-19,26,32-33H,8-14H2,1-7H3/t18-,19-,26+,28-,29+,30-/m0/s1 (1'R,4S,5R,5'S,6aS,10aS)-1,5-dihydroxy-7,7,10a-trimethyl-1',3-di(propan-2-yl)spiro[5,6,6a,8,9,10-hexahydroacephenanthrylene-4,4'-bicyclo[3.1.0]hexane]-2-one 450.31 101637222 BXGC0021959 n.a C16H14N2O3 CMJFOBNRYRSQGE-SECBINFHSA-N COC(=O)c1cccc2c1nc1cccc(c1n2)[C@H](O)C InChI=1S/C16H14N2O3/c1-9(19)10-5-3-7-12-14(10)17-13-8-4-6-11(15(13)18-12)16(20)21-2/h3-9,19H,1-2H3/t9-/m1/s1 282.1 BXGC0021960 14-Deoxy-15-isopropylidene-11,12-didehydroandrographolide C23H32O4 NOBUCQWGEOIPGK-ZCDHJCLFSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CC(=C(C)C)OC1=O)C InChI=1S/C23H32O4/c1-14(2)18-12-16(21(26)27-18)7-8-17-15(3)6-9-19-22(17,4)11-10-20(25)23(19,5)13-24/h7-8,12,17,19-20,24-25H,3,6,9-11,13H2,1-2,4-5H3/b8-7+/t17-,19+,20-,22+,23+/m1/s1 3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-propan-2-ylidenefuran-2-one 372.23 637300 CHEMBL205812 BXGC0021961 n.a C53H90O22 CKKOODSCBNQUMD-JXZAGHGESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@@H]2O[C@@H](CO[C@@H]3OC[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O) InChI=1S/C53H90O22/c1-24(2)9-8-15-52(7,75-47-43(67)39(63)37(61)30(72-47)22-69-45-41(65)34(58)27(57)21-68-45)26-12-16-50(5)25(26)10-11-32-51(50,6)17-13-31-49(3,4)33(14-18-53(31,32)23-56)73-48-44(40(64)36(60)29(20-55)71-48)74-46-42(66)38(62)35(59)28(19-54)7 1078.59 BXGC0021962 n.a C18H14O4 MHQNSWVXEZWTNS-SNVBAGLBSA-N C[C@@H]1COc2c1c(=O)c1ccc3c(c1c(=O)o2)cccc3C InChI=1S/C18H14O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)22-18-14(16(13)19)10(2)8-21-18/h3-7,10H,8H2,1-2H3/t10-/m1/s1 294.09 BXGC0021963 Stigmasta-4,22-diene-3beta,6beta-diol C29H48O2 YLQCVNVIULEHRQ-YIWILWCSSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=C[C@H](CC[C@]12C)O)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-25,27,30-31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,21+,22+,23-,24+,25+,27-,28-,29-/m1/s1 (3S,6R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol 428.37 91884997 BXGC0021964 JATAMANIN G C10H16O4 PEZCHMXCLXLNIE-HPFNVAMJSA-N C[C@@H]1COC(=O)[C@H]2[C@@H]1C[C@@H]([C@@]2(C)O)O InChI=1S/C10H16O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h5-8,11,13H,3-4H2,1-2H3/t5-,6-,7+,8-,10-/m1/s1 (4S,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one 200.1 46211040 CHEMBL1099263 BXGC0021965 4-Eudesmene-1beta,11-diol C15H26O2 ODLSRDICGYLIRN-UXIGCNINSA-N CC1=C2C[C@@H](CC[C@]2([C@@H](CC1)O)C)C(O)(C)C InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h11,13,16-17H,5-9H2,1-4H3/t11-,13-,15-/m1/s1 (1R,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-ol 238.19 11356850 BXGC0021966 n.a C21H17NO6 QRCWKBAFKDYSFR-NRFANRHFSA-N COc1cc2cc3OCOc3cc2c2c1c1ccc3c(c1[C@@H](N2C)O)OCO3 InChI=1S/C21H17NO6/c1-22-19-12-7-15-14(26-8-27-15)5-10(12)6-16(24-2)17(19)11-3-4-13-20(28-9-25-13)18(11)21(22)23/h3-7,21,23H,8-9H2,1-2H3/t21-/m0/s1 379.11 BXGC0021967 n.a C35H52O12 FMBUMRDTMFABLR-YXCAZYCUSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@H]3CCC3=CO[C@@]5([C@@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C35H52O12/c1-17-28(36)24(39-5)14-26(43-17)47-30-18(2)44-33(29(37)31(30)40-6)45-21-11-12-34(3)20(13-21)8-9-22-23(34)10-7-19-15-41-35(4)27(19)25(16-42-35)46-32(22)38/h8,15,17-18,21-31,33,36-37H,7,9-14,16H2,1-6H3/t17-,18+,21-,22+,23+,24-,25+,26-,27- 664.35 BXGC0021968 n.a C48H30O30 JMGCAHRKIVCLFW-XGQFUANESA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@@H]2[C@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O InChI=1S/C48H30O30/c49-11-1-7(2-12(50)26(11)54)43(67)76-40-25-24-22(35(63)38(66)36(25)64)21-23-20(33(61)37(65)34(21)62)19-10(5-15(53)29(57)32(19)60)45(69)74-16-6-73-44(68)8-3-13(51)27(55)30(58)17(8)18-9(4-14(52)28(56)31(18)59)46(70)75-39(16)41(77-47(23)71 1086.08 BXGC0021969 Rhodiosin C27H30O16 WXBBQBYCUTXTJQ-FUIZFARNSA-N OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2O)C)Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O16/c1-8-15(31)25(43-26-21(37)19(35)16(32)13(7-28)41-26)22(38)27(39-8)40-12-6-11(30)14-18(34)20(36)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19,21-22,25-33,35-38H,7H2,1H3/t8-,13-,15-,16-,19+,21-,22+,25+,26+,27-/m0/s1 7-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one 610.15 46226585 50304346 CHEMBL596218 BXGC0021970 (-)-(15R)-Hydroxycryptopleurine C24H27NO4 KKXLHPYVIGADHN-YKSBVNFPSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCCC[C@@H]2[C@@H]1O)OC InChI=1S/C24H27NO4/c1-27-14-7-8-15-16(10-14)17-11-21(28-2)22(29-3)12-18(17)23-19(15)13-25-9-5-4-6-20(25)24(23)26/h7-8,10-12,20,24,26H,4-6,9,13H2,1-3H3/t20-,24+/m1/s1 (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol 393.19 11843703 CHEMBL522386 BXGC0021971 Eriocasin C C22H32O6 JZFWRUQOQHVXDM-UDTDVKRRSA-N O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]2(C)CC[C@@H]([C@@]1(C)COC(=O)C)O)O InChI=1S/C22H32O6/c1-12(10-23)14-5-6-16-15(9-14)18(26)19(27)20-21(16,3)8-7-17(25)22(20,4)11-28-13(2)24/h10,14-17,19-20,25,27H,1,5-9,11H2,2-4H3/t14-,15-,16-,17+,19-,20+,21+,22-/m1/s1 [(1R,2S,4aS,4bR,7R,8aR,10S,10aS)-2,10-dihydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate 392.22 50901032 CHEMBL1641888 BXGC0021972 2',4'-Dihydroxy-3'-methyl-6'-methoxy-omega-(4-hydroxyphenyl)propiophenone C17H18O5 GMWFZJUAFVHBCA-UHFFFAOYSA-N COc1cc(O)c(c(c1C(=O)CCc1ccc(cc1)O)O)C InChI=1S/C17H18O5/c1-10-14(20)9-15(22-2)16(17(10)21)13(19)8-5-11-3-6-12(18)7-4-11/h3-4,6-7,9,18,20-21H,5,8H2,1-2H3 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-(4-hydroxyphenyl)propan-1-one 302.12 71625781 CHEMBL2385402 BXGC0021973 rhodomyrtosone B C26H34O6 OKIQBSRHXBDWPA-UHFFFAOYSA-N CC(CC1c2c(O)cc(c(c2OC2=C1C(=O)C(C(=O)C2(C)C)(C)C)C(=O)CC(C)C)O)C InChI=1S/C26H34O6/c1-12(2)9-14-18-16(28)11-17(29)20(15(27)10-13(3)4)21(18)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3 6,8-dihydroxy-2,2,4,4-tetramethyl-5-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione 442.24 56588580 CHEMBL4291125 BXGC0021974 Gymnoside C21H30O11 PYJUFJBNDQMBDO-XSEUIGDCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@](CC(=O)O)(CC(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O11/c1-11(2)7-21(29,8-15(23)24)20(28)30-10-12-3-5-13(6-4-12)31-19-18(27)17(26)16(25)14(9-22)32-19/h3-6,11,14,16-19,22,25-27,29H,7-10H2,1-2H3,(H,23,24)/t14-,16-,17+,18-,19-,21-/m1/s1 (3R)-3-hydroxy-5-methyl-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid 458.18 11641120 BXGC0021975 DENDROSIDE A C21H36O8 MLLIKADUPHWUDA-ULCGBSGMSA-N OC[C@H]1O[C@@H](OC[C@]2(O)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)[C@]3(C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-10-3-4-11-14(10)15-12(20(15,2)8-23)5-6-21(11,27)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1-(hydroxymethyl)-1,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 416.24 10341857 CHEMBL464632 BXGC0021976 n.a C15H24O3 JYWBCQDZTOFWOI-APIJFGDWSA-N CC(=C1C[C@@H]2[C@@](CC1=O)(C)CC[C@H]([C@]2(C)O)O)C InChI=1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14+,15-/m1/s1 252.17 BXGC0021977 Taccalonolide Aa C38H48O16 XDBCKYNLFHSOPR-LKTKDFSHSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)[C@@H](OC(=O)C)[C@H]4O[C@H]4C[C@@]1(C(=O)[C@@H]3OC(=O)C)O)[C@H]([C@@H]1[C@@H]2[C@H](C)C=C2[C@]1(C)[C@](C)(O)C(=O)O2)OC(=O)C InChI=1S/C38H48O16/c1-13-11-20-35(8,37(10,46)33(45)54-20)25-22(13)34(7)23(28(25)49-15(3)40)21-24(29(50-16(4)41)31(34)51-17(5)42)36(9)32(52-18(6)43)26-19(53-26)12-38(36,47)30(44)27(21)48-14(2)39/h11,13,19,21-29,31-32,46-47H,12H2,1-10H3/t13-,19+,21+,22+,23- 760.29 53474112 CHEMBL1821845 BXGC0021978 n.a C29H30O11 KREPPVUFKQQVNS-WZEISIENSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)[C@@]2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C29H30O11/c30-16-21-24(33)25(34)26(40-23(32)14-13-18-8-2-1-3-9-18)27(39-21)38-20-11-5-4-10-19(20)17-37-28(35)29(36)15-7-6-12-22(29)31/h1-5,7-11,13-15,21,24-27,30,33-34,36H,6,12,16-17H2/b14-13+/t21-,24-,25+,26-,27-,29-/m1/s1 554.18 BXGC0021979 n.a C39H63NO11 KRQDMAXNTWLTDZ-DSSUFEMRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23+,24+,25+,26 721.44 BXGC0021980 1-Hydroxy-2,3,4,7-tetramethoxyxanthone C17H16O7 MIPXRVRWIMVNPA-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)c1c(o2)c(OC)c(c(c1O)OC)OC InChI=1S/C17H16O7/c1-20-8-5-6-10-9(7-8)12(18)11-13(19)15(21-2)17(23-4)16(22-3)14(11)24-10/h5-7,19H,1-4H3 1-hydroxy-2,3,4,7-tetramethoxyxanthen-9-one 332.09 5318358 BXGC0021981 trichothecin C19H24O5 LJWZOKOFCBPNAG-HULHSAFCSA-N C/C=C\C(=O)O[C@@H]1C[C@@H]2[C@]3([C@@]1(C)[C@@]1(C)CC(=O)C(=C[C@H]1O2)C)CO3 InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5-/t13-,14-,15-,17+,18-,19+/m1/s1 332.16 12444502 CHEMBL480472 BXGC0021982 ginsenoside Rg2 C42H72O13 QOVKKEKBURQILF-HOJASPKOSA-N CC/C(=C/CC[C@@](C1CC[C@]2(C1[C@@H](O)CC1C2C[C@H](C2[C@]1(C)CCC(C2(C)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)(O)C)/C InChI=1S/C42H72O13/c1-9-20(2)11-10-14-42(8,51)22-12-15-40(6)24-18-26(36-39(4,5)28(45)13-16-41(36,7)23(24)17-25(44)29(22)40)53-38-35(33(49)31(47)27(19-43)54-38)55-37-34(50)32(48)30(46)21(3)52-37/h11,21-38,43-51H,9-10,12-19H2,1-8H3/b20-11+/t21-,22?,23?,24?, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R)-3,12-dihydroxy-17-[(E,2S)-2-hydroxy-6-methyloct-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)ox 784.5 6441009 BXGC0021983 n.a C14H16O4 NXIVBEINPTVKFF-DUFXMDAXSA-N O=C1O[C@H]([C@]2(C1=C(C)[C@@H](O)CC2)C)c1ccco1 InChI=1S/C14H16O4/c1-8-9(15)5-6-14(2)11(8)13(16)18-12(14)10-4-3-7-17-10/h3-4,7,9,12,15H,5-6H2,1-2H3/t9-,12-,14+/m0/s1 248.1 BXGC0021984 n.a C19H26O7 SQOKVNIMYVYARG-WUPXPDRHSA-N O=C(C(C)C)O[C@H]1C[C@@](C)(O)[C@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@](OO2)(C=C3)C InChI=1S/C19H26O7/c1-9(2)15(20)23-11-8-18(5,22)19-7-6-17(4,25-26-19)14(19)13-12(11)10(3)16(21)24-13/h6-7,9-14,22H,8H2,1-5H3/t10-,11-,12+,13-,14-,17+,18+,19-/m0/s1 366.17 BXGC0021985 n.a C22H32O4 VYKZQTXPZPFUEN-YYIHLBFISA-N C=C[C@]1(C)C[C@@H]2CC[C@H]3[C@@](C2=C[C@H]1OC(=O)C)(C)CCC[C@@]3(C)C(=O)O InChI=1S/C22H32O4/c1-6-20(3)13-15-8-9-17-21(4,10-7-11-22(17,5)19(24)25)16(15)12-18(20)26-14(2)23/h6,12,15,17-18H,1,7-11,13H2,2-5H3,(H,24,25)/t15-,17-,18+,20+,21-,22+/m0/s1 360.23 BXGC0021986 n.a C65H106O32 RKINZCVTEPSBCI-USXOPUETSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](OC[C@@H]([C@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@]3([C@@H]4CC(C)(C)CC3)C(=O)O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@@H]([C@H]([C@@H]4O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)C)C) InChI=1S/C65H106O32/c1-25-36(71)51(95-55-48(83)44(79)50(31(21-68)91-55)94-54-46(81)42(77)39(74)30(20-67)90-54)49(84)57(88-25)96-52-37(72)28(70)22-86-58(52)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6) 1398.67 BXGC0021987 Scoparic Acid A C27H36O5 GIQOHSBJFWWSAH-ZYEVQTAUSA-N OC/C=C(/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1)\C InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1 (1R,4aR,5R,8R,8aR)-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 440.26 44584621 50046957 CHEMBL478591 BXGC0021988 leucine-proline anhydride C11H20N2O3 QEDMGXHHRXIZDW-IUCAKERBSA-N CC(C[C@@H](C(=O)OC(=O)[C@@H]1CCCN1)N)C InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)16-11(15)9-4-3-5-13-9/h7-9,13H,3-6,12H2,1-2H3/t8-,9-/m0/s1 [(2S)-2-amino-4-methylpentanoyl] (2S)-pyrrolidine-2-carboxylate 228.15 57275499 BXGC0021989 Triangularin C17H16O4 JOWOJLYSOUYSCI-CMDGGOBGSA-N COc1cc(O)c(c(c1C)O)C(=O)/C=C/c1ccccc1 InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+ (E)-1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one 284.1 42607593 BXGC0021990 n.a C15H22O4 KUERQAIAYCRGOB-PIOXYOOTSA-N OC/C/1=C\C[C@@H](O)/C(=C/[C@@H]2[C@H](CC1)[C@H](C)C(=O)O2)/C InChI=1S/C15H22O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7,10,12-14,16-17H,3,5-6,8H2,1-2H3/b9-7+,11-4-/t10-,12+,13+,14+/m0/s1 266.15 BXGC0021991 cis-4-Decene C10H20 SOVOPSCRHKEUNJ-CLFYSBASSA-N CCCCC/C=C\CCC InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h7,9H,3-6,8,10H2,1-2H3/b9-7- (Z)-dec-4-ene 140.16 5364504 BXGC0021992 Oxyphyllenone A C12H18O3 ORLGUEREMYIFNG-GRYCIOLGSA-N O=C1CC[C@@]2(C(=C1)[C@@](C)(O)[C@@H](CC2)O)C InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)10(14)4-6-11/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1 (4aR,7R,8R)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one 210.13 10262534 CHEMBL71537 BXGC0021993 Taxawallin H C26H38O9 JLYQVKDADSUXCH-IKUFABFJSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)[C@H](C[C@]2(C[C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)O)C(O)(C)C)O InChI=1S/C26H38O9/c1-12-17-10-26(24(6,7)32)11-19(31)13(2)21(26)22(34-15(4)28)23(35-16(5)29)25(17,8)20(9-18(12)30)33-14(3)27/h17-20,22-23,30-32H,1,9-11H2,2-8H3/t17-,18+,19+,20+,22-,23+,25+,26+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-4,5-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] acetate 494.25 5321660 BXGC0021994 14-Hydroxy-15-norlabd-8(20)-en-19-oic acid methyl ester C20H34O3 FYSWOGDQLZZJNN-BEUFEYIVSA-N OC[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)C InChI=1S/C20H34O3/c1-14(13-21)7-9-16-15(2)8-10-17-19(16,3)11-6-12-20(17,4)18(22)23-5/h14,16-17,21H,2,6-13H2,1,3-5H3/t14-,16-,17+,19+,20-/m0/s1 methyl (1S,4aR,5S,8aR)-5-[(3S)-4-hydroxy-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 322.25 101675263 BXGC0021995 3-Isopropyl-4-acetoxy-6-methylbenzene-1,2-diol C12H16O4 LUQKEEYCYFXGGE-UHFFFAOYSA-N CC(=O)Oc1cc(C)c(c(c1C(C)C)O)O InChI=1S/C12H16O4/c1-6(2)10-9(16-8(4)13)5-7(3)11(14)12(10)15/h5-6,14-15H,1-4H3 (3,4-dihydroxy-5-methyl-2-propan-2-ylphenyl) acetate 224.1 14287134 BXGC0021996 n.a C40H52O12 FRISNZVTWBZYHP-PZDHXCTMSA-N O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@H]([C@@H]4C(CC[C@@H]1OC3=O)(C)C)O)C(=O)[C@]12CC[C@@]21[C@@H]1C[C@@H]([C@@H]3[C@](C2=O)(C1)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O InChI=1S/C40H52O12/c1-33(2)7-5-21-37(15-49-27(43)25(33)37)23-19(41)11-17-13-35(23,31(47)51-21)29(45)39(17)9-10-40(39)18-12-20(42)24-36(14-18,30(40)46)32(48)52-22-6-8-34(3,4)26-28(44)50-16-38(22,24)26/h17-28,41-44H,5-16H2,1-4H3/t17-,18-,19+,20+,21+,22+,23- 724.35 BXGC0021997 Propinquanin F C28H36O8 MTTZZBYDFMAIFV-FFWGAWCSSA-N C/C=C(\C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc(c(c1OC)OC)OC)[C@H]([C@@H]([C@H](C2)C)C)O)/C InChI=1S/C28H36O8/c1-10-14(2)28(30)36-27-21-17(12-19(31-5)25(27)34-8)11-15(3)16(4)23(29)18-13-20(32-6)24(33-7)26(35-9)22(18)21/h10,12-13,15-16,23,29H,11H2,1-9H3/b14-10-/t15-,16+,23-/m0/s1 500.24 102176162 BXGC0021998 dactylorhin A C40H56O22 QUCKZYFUROTIBC-HDQVGPIMSA-N OC[C@H]1O[C@@H](O[C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H56O22/c1-18(2)11-40(62-38-35(53)32(50)29(47)25(15-43)61-38,39(54)56-17-20-5-9-22(10-6-20)58-37-34(52)31(49)28(46)24(14-42)60-37)12-26(44)55-16-19-3-7-21(8-4-19)57-36-33(51)30(48)27(45)23(13-41)59-36/h3-10,18,23-25,27-38,41-43,45-53H,11-17H2,1 bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate 888.33 10819499 BXGC0021999 Madasiatic acid C30H48O5 WRACWYWAPQQRKC-LYTXJIGDSA-N O[C@@H]1C[C@]2(C)C([C@@]3(C1C(C)(C)[C@H](C(C3)O)O)C)CC=C1C2(C)CC[C@@]2([C@H]1[C@@H](C)C(CC2)C)C(=O)O InChI=1S/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16?,17-,19+,20?,21?,22-,23?,24-,27+,28?,29+,30-/m0/s1 (1S,4aS,6bR,8R,10R,12aR,14bS)-8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 488.35 5319181 BXGC0022000 (-)-haplomyrfolol C20H22O6 JVSMRGQVKRWGGM-BXTJHSDWSA-N COc1cc(ccc1O)C[C@H]1CO[C@H]([C@@H]1Cc1ccc2c(c1)OCO2)O InChI=1S/C20H22O6/c1-23-18-8-12(2-4-16(18)21)6-14-10-24-20(22)15(14)7-13-3-5-17-19(9-13)26-11-25-17/h2-5,8-9,14-15,20-22H,6-7,10-11H2,1H3/t14-,15+,20+/m0/s1 (2R,3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol 358.14 44568537 CHEMBL481127 BXGC0022001 6-Methoxykaempferol 3-glucoside C22H22O12 PMKDGKVUENNUGX-OOVDEOTFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18-,22+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 5319460 CHEMBL2037049 BXGC0022002 butanal C9H14N4S RBIWCBWIQIEULC-IZZDOVSWSA-N CCC/C=N/Nc1ccnc(n1)SC InChI=1S/C9H14N4S/c1-3-4-6-11-13-8-5-7-10-9(12-8)14-2/h5-7H,3-4H2,1-2H3,(H,10,12,13)/b11-6+ N-[(E)-butylideneamino]-2-methylsulfanylpyrimidin-4-amine 210.09 9562674 BXGC0022003 l-Alanine, N-(4-butylbenzoyl)-, pentyl ester C19H29NO3 XFUWYBSDJXIXSA-UHFFFAOYSA-N CCCCCOC(=O)C(NC(=O)c1ccc(cc1)CCCC)C InChI=1S/C19H29NO3/c1-4-6-8-14-23-19(22)15(3)20-18(21)17-12-10-16(11-13-17)9-7-5-2/h10-13,15H,4-9,14H2,1-3H3,(H,20,21) pentyl 2-[(4-butylbenzoyl)amino]propanoate 319.21 6424441 BXGC0022004 1R,11S-dihydroxy-8R,13R-epoxylabd-14-ene C20H34O3 PZRIIRZYKYWTJV-BGMRAPHESA-N C=C[C@@]1(C)C[C@H](O)[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)[C@H](O)CCC1(C)C InChI=1S/C20H34O3/c1-7-18(4)12-13(21)16-19(5,23-18)11-8-14-17(2,3)10-9-15(22)20(14,16)6/h7,13-16,21-22H,1,8-12H2,2-6H3/t13-,14-,15+,16-,18-,19+,20+/m0/s1 (1S,3R,4aR,6aS,10R,10aS,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-1,10-diol 322.25 45267532 CHEMBL559481 BXGC0022005 (?)-Sakuraresinoside C30H42O14 JXZJSKVDEPPIQL-ANMMOIOFSA-N OCCCc1cc(OC)c2c(c1)[C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[C@H](O2)c1cc(OC)c(c(c1)OC)OC(CO)CO InChI=1S/C30H42O14/c1-38-20-8-15(5-4-6-31)7-18-19(14-41-30-26(37)25(36)24(35)23(13-34)43-30)27(44-28(18)20)16-9-21(39-2)29(22(10-16)40-3)42-17(11-32)12-33/h7-10,17,19,23-27,30-37H,4-6,11-14H2,1-3H3/t19-,23+,24+,25-,26+,27+,30+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(2S,3R)-2-[4-(1,3-dihydroxypropan-2-yloxy)-3,5-dimethoxyphenyl]-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 626.26 11146584 BXGC0022006 Ilekudinoside G C53H84O22 CVDQDOSSUTXMST-VRYXEYJOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]24[C@H]3[C@](C)(O)[C@](CC2)(OC4=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1 InChI=1S/C53H84O22/c1-22-30(57)33(60)36(63)42(68-22)74-40-38(72-45-39(35(62)32(59)26(20-55)70-45)73-43-37(64)34(61)31(58)25(19-54)69-43)24(56)21-67-44(40)71-29-12-13-48(4)27(47(29,2)3)11-14-50(6)28(48)10-9-23-41-52(8,66)51(7)16-18-53(41,46(65)75-51)17-15- 1072.55 21635827 CHEMBL510110 BXGC0022007 2'-O-Methylphloretin C16H16O5 PDZBWDAJMIPJSK-UHFFFAOYSA-N COc1cc(O)cc(c1C(=O)CCc1ccc(cc1)O)O InChI=1S/C16H16O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17-18,20H,4,7H2,1H3 1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one 288.1 42607705 BXGC0022008 (3R,6S)-2,6-Dimethyl-7-octene-2,3,6-triol C10H20O3 CNYFGLAROLNGDG-PSASIEDQSA-N C=C[C@](CC[C@H](C(O)(C)C)O)(O)C InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3/t8-,10-/m1/s1 (3R,6S)-2,6-dimethyloct-7-ene-2,3,6-triol 188.14 10856240 BXGC0022009 (9R)-9-[(9R)-2-Carboxy-4-Hydroxy-10-Oxo-5-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracen-9-Yl]-4-Hydroxy-10-Oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracene-2-Carboxylic Acid C42H38O20 IPQVTOJGNYVQEO-GTCVFCFLSA-N OC[C@H]1OC(Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-5 (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid 862.2 16218404 53380 CHEMBL1362935 BXGC0022010 Corotoxigenin C23H32O5 JNTNUSUPTSNMNJ-AULARHRYSA-N O=C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1 (3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 388.22 12302397 BXGC0022011 (?)-Isoboldine-beta-N-oxide C19H21NO5 MMMBWFLXCHRYGD-ZUOKHONESA-N COc1cc2c(cc1O)C[C@@H]1c3c2c(O)c(OC)cc3CCN1(=O)C InChI=1S/C19H21NO5/c1-20(23)5-4-10-8-16(25-3)19(22)18-12-9-15(24-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-,20-/m1/s1 (6R,6aR)-2,10-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1,9-diol 343.14 101140028 BXGC0022012 Auriculasin C25H24O6 PSEBCAMYGWGJMH-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3 7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 420.16 5358846 50442400 CHEMBL459129 BXGC0022013 n.a C27H30O14 IGVLEHVYJFBGBR-KTAZXLBUSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O InChI=1S/C27H30O14/c1-37-11-4-2-10(3-5-11)15-6-12(29)18-13(30)7-16(41-27-24(36)20(32)14(31)9-38-27)19(25(18)39-15)26-23(35)22(34)21(33)17(8-28)40-26/h2-7,14,17,20-24,26-28,30-36H,8-9H2,1H3/t14-,17-,20+,21-,22+,23-,24-,26+,27+/m1/s1 578.16 BXGC0022014 n.a C54H38O37 PMGVHTALTIBNIE-IWOIPURISA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]4[C@@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1[C@]6(C(=O)O[C@@H]24)CC(=O)[C@]([C@@]1(O5)O)(O[C@]16C(=O)O[C@H]2[C@]1(O)OC[C@@H]2O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C54H38O37/c55-15-1-10(2-16(56)27(15)62)43(72)89-47-39-38-36(87-48(76)50-7-23(61)52(78,91-51(50)49(77)88-41-20(60)8-82-54(41,51)80)53(79)40(50)26-12(45(74)86-39)4-19(59)30(65)37(26)90-53)22(84-47)9-81-44(73)11-3-17(57)28(63)32(67)24(11)25-13(46(75 1278.11 BXGC0022015 AKOS032962065 C16H18O9 CWVRJTMFETXNAD-UNIGVISCSA-N O=C(O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14+,16-/m1/s1 (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 91492 BXGC0022016 n.a C42H72O13 UWUZNWOONZAPGM-PXERVAMUSA-N CC(=CCC[C@@]([C@H]1CC[C@]2([C@@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@H]2[C@]1(C)C[C@H](O)[C@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C)C InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,55-37-34(50)32(48)30(46)25(54-37)19-52-36-33(49)31(47)29(45)21(3)53-36)22-12-15-41(8)28(22)23(43)17-27-39(6)18-24(44)35(51)38(4,5)26(39)13-16-40(27,41)7/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23-,24-,25+,26+,27 784.5 BXGC0022017 Panasenoside C27H30O16 LKZDFKLGDGSGEO-PABQPRPFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 610.15 9986191 CHEMBL500233 BXGC0022018 1,3,6-Octatriene C8H12 PKHBEGZTQNOZLP-YDFGWWAZSA-N C/C=C/C/C=C/C=C InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-7H,1,8H2,2H3/b6-4+,7-5+ (3E,6E)-octa-1,3,6-triene 108.09 5367382 BXGC0022019 Purpureaside C C35H46O20 FSBUXLDOLNLABB-HSCIEKESSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 786.26 11953944 BXGC0022020 Sitsirikine C21H26N2O3 JGKCGXVOATXMRM-UHFFFAOYSA-N C=CC1CN2CCc3c(C2CC1C(C(=O)OC)CO)[nH]c1c3cccc1 InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,13,16-17,19,22,24H,1,8-12H2,2H3 methyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-hydroxypropanoate 354.19 5321352 BXGC0022021 n.a C15H16BrClO2 AYFFHUILZXJDLN-FMTNCURBSA-N C#C/C=C/[C@@H]([C@@H]1[C@@H]2C[C@H]3[C@H]([C@@H]1/C(=C(\CC)/Br)/O3)O2)Cl InChI=1S/C15H16BrClO2/c1-3-5-6-9(17)12-10-7-11-15(18-10)13(12)14(19-11)8(16)4-2/h1,5-6,9-13,15H,4,7H2,2H3/b6-5+,14-8-/t9-,10-,11-,12+,13-,15+/m0/s1 342 BXGC0022022 n.a C20H28O2 BVIWYRNDJAVSDT-PVKFXVAVSA-N C/C/1=C\CCc2coc(c2)C[C@]2([C@H](C[C@@H](CC1)C(=C)C)O2)C InChI=1S/C20H28O2/c1-14(2)17-9-8-15(3)6-5-7-16-10-18(21-13-16)12-20(4)19(11-17)22-20/h6,10,13,17,19H,1,5,7-9,11-12H2,2-4H3/b15-6+/t17-,19+,20+/m1/s1 300.21 21608184 BXGC0022023 24-Methylenecycloartanol acetate C33H54O2 BYIMYSSYXBYIBJ-LLSUAUSMSA-N CC(=O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h21,23,25-28H,3,10-20H2,1-2,4-9H3/t23-,25-,26+,27+,28+,30-,31+,32-,33+/m1/s1 482.41 13151740 BXGC0022024 ginsenoside Rg6 C42H70O12 ZVTVWDXRNMHGNY-JOGTXEPTSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2C(=C)CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3/t22-,23+,24+,25-,26+,27+ (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxym 766.49 91895489 CHEMBL4208939 BXGC0022025 Alpindenoside A C32H48O13 AEVODBWMGQYTNO-UOXHRDLNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CCC2=C3C[C@H](OC2)C2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C32H48O13/c1-14-22(34)24(36)26(38)29(42-14)45-27-25(37)23(35)19(12-33)43-30(27)44-21-7-9-32(4)17-11-18(16-8-10-40-28(16)39)41-13-15(17)5-6-20(32)31(21,2)3/h8,14,18-27,29-30,33-38H,5-7,9-13H2,1-4H3/t14-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+,29-, 4-[(2S,6aR,8S,10aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,10a-trimethyl-2,4,5,6,6a,8,9,10-octahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one 640.31 25158096 CHEMBL558540 BXGC0022026 (2'R,3S)-4-[2-[(2'R,3S)-2'-(4-Hydroxyphenyl)-4',6,6'-trihydroxy-2-oxo-7-methoxyspiro[benzofuran-3(2H),3'(2'H)-benzofuran]-4-yl]ethenyl]-2'-(4-hydroxyphenyl)-4',6,6'-trihydroxy-2-oxospiro[benzofuran-3(2H),3'(2'H)-benzofuran] C45H30O15 GOKWLJPUFBDARA-MJOTXVGCSA-N COc1c(O)cc(c2c1OC(=O)[C@]12[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)/C=C/c1cc(O)cc2c1[C@@]1(C(=O)O2)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2+/t40-, (2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(E)-2-[(2'R,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one 810.16 17755939 BXGC0022027 n.a C12H18N2O5 CVHBJOFAUGBMQY-UHFFFAOYSA-N COC1=C([N+](=O)O)[C-](C)C(=N(=O)O)C=C1C(C)(C)C InChI=1S/C12H18N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3,(H,15,16)(H,17,18) 268.11 BXGC0022028 (2S,3R)-2-(3,4-Dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-3,4-Dihydro-2H-Chromen-4-Yl]-3,4-Dihydro-2H-Chromene-3,5,7-Triol C30H26O12 XFZJEEAOWLFHDH-LEZVGZISSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29-/m1/s1 (2S,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 3246477 CHEMBL1590914 BXGC0022029 (2S)-2-[3-(Cyanomethyl)-4-Methoxy-1H-Indol-7-Yl]-2-(4-Methoxy-1H-Indol-3-Yl)Acetonitrile C22H18N4O2 PDIDHZDRZQKFOX-OAHLLOKOSA-N N#C[C@@H](c1c[nH]c2c1c(OC)ccc2)c1ccc(c2c1[nH]cc2CC#N)OC InChI=1S/C22H18N4O2/c1-27-18-5-3-4-17-21(18)16(12-25-17)15(10-24)14-6-7-19(28-2)20-13(8-9-23)11-26-22(14)20/h3-7,11-12,15,25-26H,8H2,1-2H3/t15-/m1/s1 (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile 370.14 70690688 CHEMBL2063174 BXGC0022030 n.a C34H54O9 VGZXJELFTBBATE-QHPUTXPRSA-N CCO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](O)CC(=O)C2(C)C)[C@@H](C(O)(C)C)O InChI=1S/C34H54O9/c1-10-41-29-18(13-21(43-29)28(39)31(5,6)40)19-11-12-22-32(19,7)16-20(36)27-33(8)23(30(3,4)24(37)15-25(33)38)14-26(34(22,27)9)42-17(2)35/h12,18-21,23,25-29,36,38-40H,10-11,13-16H2,1-9H3/t18-,19-,20+,21-,23-,25-,26+,27+,28-,29+,32-,33+,34+ 606.38 BXGC0022031 (2S)-Flavanone C15H12O2 ZONYXWQDUYMKFB-HNNXBMFYSA-N O=C1C[C@H](Oc2c1cccc2)c1ccccc1 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1 (2S)-2-phenyl-2,3-dihydrochromen-4-one 224.08 439652 223138 BXGC0022032 Asparanin B1 C45H72O17 YXLATKQWNNEACT-BCLFTQBOSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]2[C@H]1OO2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H72O17/c1-19-8-13-45(53-18-19)20(2)30-27(60-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)55-41-37(34(51)32(49)29(17-47)57-41)59-42-39-38(61-62-39)36(21(3)54-42)58-40-35(52)33(50)31(48)28(16-46)56-40/h19-42,46-52H,6-18H2,1-5H3/t 884.48 11968844 BXGC0022033 Heteroclitin E C27H30O9 XUIUDMCZUMRZDC-ZRBRNBCCSA-N C/C=C(\C(=O)O[C@H]1[C@H](C)[C@H](C)[C@H](O)C2=CC(=C(C(=O)[C@@]32c2c1cc1OCOc1c2OC3)OC)OC)/C InChI=1S/C27H30O9/c1-7-12(2)26(30)36-21-14(4)13(3)20(28)16-9-17(31-5)23(32-6)25(29)27(16)10-33-24-19(27)15(21)8-18-22(24)35-11-34-18/h7-9,13-14,20-21,28H,10-11H2,1-6H3/b12-7-/t13-,14+,20-,21-,27-/m0/s1 498.19 101620879 BXGC0022034 28-methylxestosterol C31H52O GNRQRRXRRQIRHQ-IOLMJGDPSA-N C/C=C(/C(CC)CC)\CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C31H52O/c1-7-22(8-2)23(9-3)11-10-21(4)27-14-15-28-26-13-12-24-20-25(32)16-18-30(24,5)29(26)17-19-31(27,28)6/h9,12,21-22,25-29,32H,7-8,10-11,13-20H2,1-6H3/b23-9+/t21-,25+,26+,27-,28+,29+,30+,31-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5E)-6-ethyl-5-ethylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 440.4 52931384 BXGC0022035 [R,(?)]-3-Methyldecane C11H24 JJRUZTXRDDMYGM-LLVKDONJSA-N CCCCCCC[C@@H](CC)C InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3/t11-/m1/s1 (3R)-3-methyldecane 156.19 25021915 BXGC0022036 methyl protodioscin C52H86O22 HSSJYSJXBOCKQM-KEPNEPTCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)6 1062.56 102004398 BXGC0022037 Mulberrofuran B C25H28O4 OZLRLDMVAJOIKX-CAOOACKPSA-N COc1ccc2c(c1C/C=C(/CCC=C(C)C)\C)oc(c2)c1cc(O)cc(c1)O InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-10-22-23(28-4)11-9-18-14-24(29-25(18)22)19-12-20(26)15-21(27)13-19/h6,8-9,11-15,26-27H,5,7,10H2,1-4H3/b17-8+ 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-1-benzofuran-2-yl]benzene-1,3-diol 392.2 6440635 CHEMBL461067 BXGC0022038 (+)-Higenamine C16H17NO3 WZRCQWQRFZITDX-CQSZACIVSA-N Oc1ccc(cc1)C[C@H]1NCCc2c1cc(O)c(c2)O InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1 (1R)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol 271.12 440988 50242856 CHEMBL501778 BXGC0022039 N-Methyl-1-Deoxynojirimycin C7H15NO4 AAKDPDFZMNYDLR-XZBKPIIZSA-N OC[C@H]1N(C)C[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol 177.1 92381 18353 CHEMBL75971 BXGC0022040 n.a C30H30O7 IGNKZOMBJGAKHN-KRWDZBQOSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c3c(O)cc(c(c3[C@@H](Cc1c2=O)C(=C)C)O)O)O)C InChI=1S/C30H30O7/c1-13(2)7-8-16-27-15(9-10-30(5,6)37-27)24(33)23-25(34)18-11-17(14(3)4)21-22(29(18)36-28(16)23)19(31)12-20(32)26(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3/t17-/m0/s1 502.2 BXGC0022041 Juglanin C20H24O7S XCQSMYOIZDSAMC-HNNXBMFYSA-N COc1cc2CCCC[C@@H](CCc3cc(c(c1O)c2)c(O)cc3)OS(=O)(=O)O InChI=1S/C20H24O7S/c1-26-19-12-14-4-2-3-5-15(27-28(23,24)25)8-6-13-7-9-18(21)16(10-13)17(11-14)20(19)22/h7,9-12,15,21-22H,2-6,8H2,1H3,(H,23,24,25)/t15-/m0/s1 408.12 71449456 CHEMBL2152652 BXGC0022042 n.a C6H10N2O5 DSBZQNMJXKJWTO-VKHMYHEASA-N N[C@H](C(=O)O)CCNC(=O)C(=O)O InChI=1S/C6H10N2O5/c7-3(5(10)11)1-2-8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 (2S)-2-amino-4-(oxaloamino)butanoic acid 190.06 441441 BXGC0022043 Burcellin C22H26O6 KDQGWTQUOFLYNK-JYYJXNPCSA-N C=CC[C@]1(OC)C=C2C(=CC1=O)O[C@@H]([C@H]2C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C22H26O6/c1-7-8-22(27-6)12-15-13(2)20(28-16(15)11-19(22)23)14-9-17(24-3)21(26-5)18(10-14)25-4/h7,9-13,20H,1,8H2,2-6H3/t13-,20-,22-/m0/s1 (2S,3S,5S)-5-methoxy-3-methyl-5-prop-2-enyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-one 386.17 101028086 BXGC0022044 n.a C18H23NO6 PHDNTWDRIHMZKO-AWEZNQCLSA-N OCc1cc2CCC(=O)c2c(c1CCOC(=O)[C@H](CCC(=O)O)N)C InChI=1S/C18H23NO6/c1-10-13(6-7-25-18(24)14(19)3-5-16(22)23)12(9-20)8-11-2-4-15(21)17(10)11/h8,14,20H,2-7,9,19H2,1H3,(H,22,23)/t14-/m0/s1 349.15 BXGC0022045 Aerothionin C24H26Br4N4O8 BJWQSQOWGBUSFC-UWXQAFAOSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)/t19-,20-,23+,24+/m0/s1 (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide 813.85 10919908 CHEMBL228076 BXGC0022046 Columbianetin propionate C17H18O5 ZHPCIDFYPMOPEF-ZDUSSCGKSA-N CCC(=O)OC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C InChI=1S/C17H18O5/c1-4-14(18)22-17(2,3)13-9-11-12(20-13)7-5-10-6-8-15(19)21-16(10)11/h5-8,13H,4,9H2,1-3H3/t13-/m0/s1 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl propanoate 302.12 15389539 BXGC0022047 Furosin C27H22O19 CXTMLIMZRPKULL-YXYYPBJFSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)C(C3([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)O)(O)O)O InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27?/m1/s1 650.08 10416810 50377924 CHEMBL447361 BXGC0022048 gentiopicroside C16H20O9 DUAGQYUORDTXOR-GPQRQXLASA-N C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1 (3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one 356.11 88708 CHEMBL508320 BXGC0022049 n.a C32H48O7 HISKSQNGCRXRPV-AIPLTYTCSA-N CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C32H48O7/c1-7-8-9-10-11-12-13-14-26(34)38-19-23-16-24-27-29(5,6)31(27,39-22(4)33)17-21(3)32(24,37)25-15-20(2)28(35)30(25,36)18-23/h15-16,21,24-25,27,36-37H,7-14,17-19H2,1-6H3/t21-,24+,25-,27-,30-,31+,32-/m1/s1 544.34 24813122 CHEMBL506995 BXGC0022050 Tenuifoliside C C35H44O19 PMGMZCFZCYRJAG-UCORDGKISA-N OC[C@@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H44O19/c1-45-19-10-17(11-20(46-2)27(19)40)6-8-25(38)50-15-24-28(41)30(43)31(44)34(51-24)54-35(16-37)33(29(42)23(14-36)53-35)52-26(39)9-7-18-12-21(47-3)32(49-5)22(13-18)48-4/h6-13,23-24,28-31,33-34,36-37,40-44H,14-16H2,1-5H3/b8-6+,9-7+/t23-,24+ [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 768.25 11972475 BXGC0022051 7,2'-Dihydroxy-4'-methoxyisoflavanol C16H16O5 YZBBUYKPTHDZHF-KNVGNIICSA-N COc1ccc(c(c1)O)[C@@H]1COc2c(C1O)ccc(c2)O InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16?/m0/s1 (3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol 288.1 23724655 BXGC0022052 11alpha-mangostanin C24H26O7 PDCFTPUXIGMZDM-GOSISDBHSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C[C@@H](O2)C(O)(C)C InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(26)20(17)22(19)27)8-18(31-15)24(3,4)28/h6,9-10,18,25-26,28H,7-8H2,1-5H3/t18-/m1/s1 (2R)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one 426.17 46880204 CHEMBL1080698 BXGC0022053 3,4,5-trihydroxybenzyl methyl ether C8H10O4 YAXUEWSAEFZPFJ-UHFFFAOYSA-N COCc1cc(O)c(c(c1)O)O InChI=1S/C8H10O4/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,9-11H,4H2,1H3 5-(methoxymethyl)benzene-1,2,3-triol 170.06 14261265 BXGC0022054 n.a C25H32O7 SIFVKFNQJLVAOD-RUZDIDTESA-N CCCCCc1cc(O)cc(c1Oc1cc(OC)cc2c1C(=O)O[C@]2(OC)CCCC)O InChI=1S/C25H32O7/c1-5-7-9-10-16-12-17(26)13-20(27)23(16)31-21-15-18(29-3)14-19-22(21)24(28)32-25(19,30-4)11-8-6-2/h12-15,26-27H,5-11H2,1-4H3/t25-/m1/s1 444.21 BXGC0022055 n.a C34H56O5 FYDTTZJJSDYSCC-LSBUSQGNSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1OC(=O)C)(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC([C@@H]1O)(C)C)C InChI=1S/C34H56O5/c1-20(35)38-23-19-32(8)24(30(5,6)28(23)39-21(2)36)14-16-34(10)26(32)12-11-25-31(7)18-17-29(3,4)27(37)22(31)13-15-33(25,34)9/h22-28,37H,11-19H2,1-10H3/t22-,23-,24+,25+,26+,27-,28+,31-,32+,33+,34+/m1/s1 [(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3-acetyloxy-9-hydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-2-yl] acetate 544.41 21574574 BXGC0022056 3-PENTEN-2-ONE C5H8O LABTWGUMFABVFG-ONEGZZNKSA-N C/C=C/C(=O)C InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3+ (E)-pent-3-en-2-one 84.06 637920 CHEMBL4099976 BXGC0022057 CORONARIDINE C21H26N2O2 NVVDQMVGALBDGE-PKOZFGMGSA-N CC[C@H]1C[C@H]2CN3[C@@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2 InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14+,19+,21+/m1/s1 338.2 11186794 BXGC0022058 thymine C5H6N2O2 RWQNBRDOKXIBIV-SFIIULIVSA-N O[11c]1ncc(c(n1)O)C InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/i5-1 5-methyl-1H-pyrimidine-2,4-dione 126.04 11557282 BXGC0022059 n.a C36H56O13 NBMKMJSSZYZNRL-CHCOCLRJSA-N CO[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20-,21-,22-,23+,24- 696.37 BXGC0022060 Gyrolidine C38H42N2O6 FBCXFKWMGIWMJQ-UHFFFAOYSA-N COc1cc2CCN(C3c2cc1Oc1c2c(CCN(C2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3 622.3 284692 BXGC0022061 PeperovulcanoneB C28H34O5 WXQJLCFYLWJSBU-UHFFFAOYSA-N O=c1cc(CCCCCCCCCCCCc2ccc3c(c2)OCO3)oc2c1c(O)ccc2 InChI=1S/C28H34O5/c29-23-14-11-15-26-28(23)24(30)19-22(33-26)13-10-8-6-4-2-1-3-5-7-9-12-21-16-17-25-27(18-21)32-20-31-25/h11,14-19,29H,1-10,12-13,20H2 2-[12-(1,3-benzodioxol-5-yl)dodecyl]-5-hydroxychromen-4-one 450.24 5320483 BXGC0022062 BORNYL VALERATE C15H26O2 ILUAVCBOWYHFAI-UHFFFAOYSA-N CCCCC(=O)OC1CC2C(C1(C)CC2)(C)C InChI=1S/C15H26O2/c1-5-6-7-13(16)17-12-10-11-8-9-15(12,4)14(11,2)3/h11-12H,5-10H2,1-4H3 (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) pentanoate 238.19 110801 CHEMBL2253147 BXGC0022063 3Beta-Acetoxycopalic Acid C22H34O4 OMNJRQNCWHCCBZ-BULWIKRESA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC(=C)[C@@H]2CC/C(=C/C(=O)O)/C)C InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h13,17-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t17-,18-,19-,22+/m0/s1 (E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid 362.25 13858192 50049429 CHEMBL3315351 BXGC0022064 Taxumairol X C24H36O10 AXWSTTJPXBNLDQ-FNVKXHHNSA-N CC(=O)O[C@H]1[C@H](O)C2=C(C)[C@H](C[C@]2([C@@H]2[C@H]3[C@@]1(C)[C@@H](OC(=O)C)C[C@@H]([C@@]3(O)CO2)O)C(O)(C)C)O InChI=1S/C24H36O10/c1-10-13(27)8-23(21(4,5)30)16(10)17(29)19(34-12(3)26)22(6)15(33-11(2)25)7-14(28)24(31)9-32-20(23)18(22)24/h13-15,17-20,27-31H,7-9H2,1-6H3/t13-,14-,15-,17+,18-,19-,20-,22+,23-,24-/m0/s1 484.23 11733602 BXGC0022065 Icariside A7 C23H26O10 HNMHZSRVQJZGPQ-PUIBNRJISA-N OC[C@H]1O[C@@H](Oc2cc3ccc4c(c3c(c2OC)OC)cc(c(c4)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O10/c1-29-14-8-12-10(6-13(14)25)4-5-11-7-15(21(30-2)22(31-3)17(11)12)32-23-20(28)19(27)18(26)16(9-24)33-23/h4-8,16,18-20,23-28H,9H2,1-3H3/t16-,18-,19+,20-,23-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(7-hydroxy-3,4,6-trimethoxyphenanthren-2-yl)oxyoxane-3,4,5-triol 462.15 5318401 BXGC0022066 4,4',7'-Trimethoxy-1,1'-biphenanthrene-2,2',7-triol C31H24O6 RAUMZOBPMPBWRG-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1cc2)OC)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC InChI=1S/C31H24O6/c1-35-19-7-11-21-17(13-19)5-9-23-29(21)27(37-3)15-25(34)31(23)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)33/h4-15,32-34H,1-3H3 1-(2-hydroxy-4,7-dimethoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol 492.16 11533293 CHEMBL497448 BXGC0022067 Glycocitrine-I C19H19NO4 OPPJKACRWCPJGU-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1n(C)c1c(O)cccc1c2=O)O)C InChI=1S/C19H19NO4/c1-10(2)7-8-11-14(22)9-15(23)16-18(11)20(3)17-12(19(16)24)5-4-6-13(17)21/h4-7,9,21-23H,8H2,1-3H3 1,3,5-trihydroxy-10-methyl-4-(3-methylbut-2-enyl)acridin-9-one 325.13 11580650 50336479 CHEMBL1668598 BXGC0022068 D-Glyceric acid C3H6O4 RBNPOMFGQQGHHO-LJQSZPFLSA-N O[13C](=O)[13C](C(O)([2H])[2H])(O)[2H] InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/i1D2,2+1D,3+1 2,3,3-trideuterio-2,3-dihydroxypropanoic acid 106.03 10887854 BXGC0022069 n.a C24H36O4 IQTHAFCOBIWDSO-HMMYKYKNSA-N CCCCCCCCCCCCCC/C=C/1\CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-22(27)24-21(26)16-19(25)17-23(24)28-20/h15-17,25-26H,2-14,18H2,1H3/b20-15+ (2E)-5,7-dihydroxy-2-pentadecylidenechromen-4-one 388.26 23426826 BXGC0022070 n.a C31H40O16 MTKGYCQUEWGDQW-YPKPLGFHSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)34)9-10-43-30-28(40)29(47-31-27(39)26(38)24(36)21(13-32)45-31)25(37)22(46-30)14-44-23(35)8-5-15-3-6-17(33)20(12-15)42-2/h3-8,11-12,21-22,24-34,36-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25-,26-,27-,28-,29+,30- 668.23 BXGC0022071 mesaconitine C33H45NO11 XUHJBXVYNBQQBD-UHFFFAOYSA-N COCC12CN(C)C3C4(C2C(OC)C3C2(C3C4CC(C3OC(=O)c3ccccc3)(C(C2O)OC)O)OC(=O)C)C(CC1O)OC InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3 631.3 416228 BXGC0022072 n.a C28H26O15 DVTWOUGPAWPIGB-BJYFBGGTSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1OC(=O)CC(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C28H26O15/c29-16-5-1-14(9-18(16)31)3-7-23(35)41-20-12-28(40,27(38)39)13-21(26(20)43-25(37)11-22(33)34)42-24(36)8-4-15-2-6-17(30)19(32)10-15/h1-10,20-21,26,29-32,40H,11-13H2,(H,33,34)(H,38,39)/t20-,21-,26-,28+/m1/s1 602.13 BXGC0022073 n.a C26H40O6 PUQJNULVCTWMIY-XFYBOSGCSA-N CC(=O)OC/C(=C\COC(=O)C)/CC[C@@H]1C(=CC[C@H]2[C@@]1(C)CCCC2(C)C)COC(=O)C InChI=1S/C26H40O6/c1-18(27)30-15-12-21(16-31-19(2)28)8-10-23-22(17-32-20(3)29)9-11-24-25(4,5)13-7-14-26(23,24)6/h9,12,23-24H,7-8,10-11,13-17H2,1-6H3/b21-12-/t23-,24-,26+/m1/s1 448.28 BXGC0022074 -15-Hydroxy-9-oxoprosta-5,8 ,13-trien-1-oicacidmethylester C21H32O4 NRVBCMCVYOLSIM-NLCJXGPTSA-N CCCCC[C@@H](/C=C/C1=C(C/C=C\CCCC(=O)OC)C(=O)CC1)O InChI=1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8,13,15,18,22H,3-4,6-7,9-12,14,16H2,1-2H3/b8-5-,15-13+/t18-/m0/s1 methyl (Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate 348.23 21160888 BXGC0022075 JATAMANIN D C10H14O4 HFDYHSZMLSPEAI-PIAOCPBHSA-N C=C1[C@H]2O[C@H]([C@H]3[C@@H]1C[C@@H]([C@]3(O2)C)O)O InChI=1S/C10H14O4/c1-4-5-3-6(11)10(2)7(5)8(12)13-9(4)14-10/h5-9,11-12H,1,3H2,2H3/t5-,6+,7-,8-,9+,10-/m1/s1 198.09 46886738 CHEMBL1096297 BXGC0022076 8Beta-Hydroxyabieta-9(11),13-Dien-12-One C20H30O2 DWDOXTINEVOYSV-FFZOFVMBSA-N CC(C1=C[C@]2(O)CC[C@@H]3[C@](C2=CC1=O)(C)CCCC3(C)C)C InChI=1S/C20H30O2/c1-13(2)14-12-20(22)10-7-16-18(3,4)8-6-9-19(16,5)17(20)11-15(14)21/h11-13,16,22H,6-10H2,1-5H3/t16-,19-,20+/m0/s1 (4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-one 302.22 44427460 CHEMBL243549 BXGC0022077 6-Hydroxydendroxine C17H25NO4 WKNQKPAPFFKRBJ-UHFFFAOYSA-N CC(C1C2C(=O)OC1C13C4(C2(O)CCC4CN3CCO1)C)C InChI=1S/C17H25NO4/c1-9(2)11-12-14(19)22-13(11)17-15(3)10(4-5-16(12,15)20)8-18(17)6-7-21-17/h9-13,20H,4-8H2,1-3H3 307.18 5318187 BXGC0022078 (R)-Lasiodiplodin C17H24O4 OKWRDLQBKAOJNC-GFCCVEGCSA-N COc1cc(O)cc2c1C(=O)O[C@H](C)CCCCCCC2 InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m1/s1 (9R)-15-hydroxy-13-methoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one 292.17 11833217 CHEMBL1669748 BXGC0022079 Furanoeremophilane C15H22O LCYZOSVRKHROOX-YWPYICTPSA-N Cc1coc2c1C[C@]1(C)[C@@H](C)CCC[C@@H]1C2 InChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3/t11-,12+,15+/m0/s1 (4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran 218.17 101277374 BXGC0022080 Polygalacin D C57H92O27 BDCUGHMNUOTFKX-DDRWPPTGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO) InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-5,11-dihy 1208.58 46173909 BXGC0022081 Artemether C16H26O5 SXYIRMFQILZOAM-GQEXLTNXSA-N CO[C@H]1O[C@@H]2O[C@]3(C)CCC4C2(C([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11?,12?,13+,14-,15+,16?/m1/s1 298.18 6712286 BXGC0022082 n.a C29H36O16 CBZYUWGJNYOKHT-VFABPPOMSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)O)O)O[C@@H]([C@@H]2O)OCCc2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20+,22-,23-,24+,25-,26+,27-,28-,29-/m0/s1 640.2 BXGC0022083 (E)-Aldosecologanin C34H46O19 MWLKXILGJPSPKZ-YAKFNBHDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C/C=C(\[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)/C=O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7-/t15-,16- methyl (2S,3R,4S)-3-ethenyl-4-[(E)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ox 758.26 45783101 BXGC0022084 n.a C34H42O5 WQEFVLKBIJIISG-CUHYFCIZSA-N C/C(=C\C=C\C=C\C=C\1/OC(=O)C(=C1)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C#CC1=C(C)C[C@H](CC1(C)C)O InChI=1S/C34H42O5/c1-23(14-15-29-24(2)18-26(35)20-31(29,3)4)12-10-8-9-11-13-28-19-25(30(37)38-28)16-17-34-32(5,6)21-27(36)22-33(34,7)39-34/h8-13,16-17,19,26-27,35-36H,18,20-22H2,1-7H3/b10-8+,11-9+,17-16+,23-12+,28-13-/t26-,27+,33-,34+/m1/s1 530.3 BXGC0022085 n.a C30H50O2 NJICGAVMYWKCMW-XOEGDGRGSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)C InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23-,24-,27+,28-,29-,30+/m1/s1 442.38 124303726 BXGC0022086 hecogenin C27H42O4 QOLRLLFJMZLYQJ-QVZLHOKISA-N CC1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CC[C@@H]3[C@](C1CC2=O)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15?,16?,17-,18-,19?,20?,21?,22?,24?,25-,26+,27?/m0/s1 430.31 5702147 BXGC0022087 deoxyaconitine C34H47NO10 PHASMOUKYDUAOZ-KEKFPNDMSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26-,27+,28-,29+,31+,32-,33+ 629.32 102004860 BXGC0022088 n.a C18H32O16 KZZUYHVLNLDKLB-LTACJZLASA-N OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13+,14+,15-,16-,17-,18-/m0/s1 504.17 BXGC0022089 n.a C30H44O8 SWTJRDUVJNXNMX-MCJVNZJFSA-N CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@H]([C@@H]1O)C InChI=1S/C30H44O8/c1-16-23(32)25(35-4)24(33)26(37-16)38-19-6-9-28(2)18(14-19)5-11-30-12-7-20(17-13-22(31)36-15-17)29(3,27(30)34)10-8-21(28)30/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,23-,24-,25+,26+,28-,29+,30+/m0/s1 532.3 BXGC0022090 Liquiritin C21H22O9 DEMKZLAVQYISIA-ZRWXNEIDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 (2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 418.13 503737 CHEMBL511995 BXGC0022091 xuelianlactone C15H20O3 MHUPGVCFEGYWMI-QQOHENMQSA-N O[C@@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=C)CC2 InChI=1S/C15H20O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h9-14,16H,1-2,4-6H2,3H3/t9-,10+,11-,12+,13-,14-/m1/s1 (3R,3aR,4R,6aR,9aR,9bR)-4-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one 248.14 147111 BXGC0022092 Coelonin C16H16O3 HWILQAUQOIOQMW-UHFFFAOYSA-N COc1ccc2c(c1)CCc1c2c(OC)cc(c1)O InChI=1S/C16H16O3/c1-18-13-5-6-14-10(8-13)3-4-11-7-12(17)9-15(19-2)16(11)14/h5-9,17H,3-4H2,1-2H3 4,7-dimethoxy-9,10-dihydrophenanthren-2-ol 256.11 24762426 CHEMBL254600 BXGC0022093 n.a C20H30O3 YDBOBIOOOYMTMR-YZOVGUKHSA-N C=C1C[C@]2(C[C@@H]1CC[C@@H]2O)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O2 InChI=1S/C20H30O3/c1-13-11-20(12-14(13)5-6-16(20)21)10-7-15-18(2)8-4-9-19(15,3)23-17(18)22/h14-16,21H,1,4-12H2,2-3H3/t14-,15-,16-,18+,19-,20-/m0/s1 318.22 BXGC0022094 nornuciferine C18H19NO2 QQKAHDMMPBQDAC-AWEZNQCLSA-N COc1cc2CCN[C@@H]3c2c(c1OC)c1ccccc1C3 InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m0/s1 (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 281.14 41169 50083572 CHEMBL325416 BXGC0022095 Chlorantholide B C15H18O3 HVQUXKMKKKGSSD-NFAWXSAZSA-N O=C1C=C(C)[C@@H]2[C@](C1)(C)C[C@@H]1C(=C(C(=O)O1)C)C2 InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h4,12-13H,5-7H2,1-3H3/t12-,13-,15+/m1/s1 (4aS,8aR,9aR)-3,5,8a-trimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,7-dione 246.13 71681246 CHEMBL2398791 BXGC0022096 alloin C21H22O9 AFHJQYHRLPMKHU-HNQWYIDQSA-N OCc1cc(O)c2c(c1)[C@H](C1OC(CO)C(C(C1O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13?,14-,17?,19?,20?,21?/m1/s1 (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 418.13 5458893 BXGC0022097 Jatamanvaltrate F C29H44O12 QZOHYBQLEGSTNQ-JQNTVMKESA-N CC(CC(=O)O[C@@H]1OC=C([C@@H]2[C@H]1[C@@](O)(COC(=O)CC(OC(=O)C)(C)C)[C@H](C2)OC(=O)C)COC(=O)CC(C)C)C InChI=1S/C29H44O12/c1-16(2)9-23(32)36-13-20-14-37-27(40-24(33)10-17(3)4)26-21(20)11-22(39-18(5)30)29(26,35)15-38-25(34)12-28(7,8)41-19(6)31/h14,16-17,21-22,26-27,35H,9-13,15H2,1-8H3/t21-,22+,26-,27+,29-/m1/s1 [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-acetyloxy-3-methylbutanoate 584.28 42640469 CHEMBL540155 BXGC0022098 Withanolide A C28H38O6 DXWHOKCXBGLTMQ-SFQAJKIESA-N CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)(O)C InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1 470.27 11294368 CHEMBL445041 BXGC0022099 Dicliripariside A C32H48O14 IINZASCKGHCXIA-AKUSDUSHSA-N C=CC1(C)CCC=C(C)C(=O)OC[C@H]2O[C@H](OC(CC/C=C(/C(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@@H]([C@@H]3O)O)\C)(C)C=C)[C@@H]([C@@H]([C@@H]2O)O)O InChI=1S/C32H48O14/c1-7-31(5)13-9-11-17(3)27(39)42-16-20-22(34)24(36)26(38)30(44-20)46-32(6,8-2)14-10-12-18(4)28(40)41-15-19-21(33)23(35)25(37)29(43-19)45-31/h7-8,11-12,19-26,29-30,33-38H,1-2,9-10,13-16H2,3-6H3/b17-11+,18-12?/t19-,20-,21-,22-,23-,24-,25-, 656.3 24883795 BXGC0022100 n.a C28H37ClO10 HMDJRTOEGJOHTB-TXJFOUMRSA-N CCCC(=O)O[C@H]1CC(=O)[C@@H]([C@H]2[C@@]1(C)[C@H](/C=C\C(=C)[C@@H]([C@H]1[C@]([C@H]2OC(=O)C)(O)[C@H](C)C(=O)O1)Cl)OC(=O)C)C InChI=1S/C28H37ClO10/c1-8-9-21(33)38-20-12-18(32)14(3)22-24(37-17(6)31)28(35)15(4)26(34)39-25(28)23(29)13(2)10-11-19(27(20,22)7)36-16(5)30/h10-11,14-15,19-20,22-25,35H,2,8-9,12H2,1,3-7H3/b11-10-/t14-,15+,19-,20-,22+,23-,24-,25-,27-,28-/m0/s1 568.21 BXGC0022101 12-Acetoxytremetone C15H16O4 CMOGDVKTFYEQGC-OAHLLOKOSA-N CC(=O)OCC(=C)[C@@H]1Oc2c(C1)cc(cc2)C(=O)C InChI=1S/C15H16O4/c1-9(8-18-11(3)17)15-7-13-6-12(10(2)16)4-5-14(13)19-15/h4-6,15H,1,7-8H2,2-3H3/t15-/m1/s1 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl acetate 260.1 489943 CHEMBL463664 BXGC0022102 n.a C42H70O10 LNPWCBPVYQFSHY-YTULECCCSA-N OC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@H]3CC[C@]3([C@@]2(C)CC[C@@]2([C@H]3[C@H](CC2)C(=C)C)C)C)C)C)[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C42H70O10/c1-22(2)23-10-14-38(5)18-19-42(9)40(7)16-11-26-37(3,4)28(13-15-39(26,6)27(40)12-17-41(42,8)34(23)38)51-36-32(48)30(46)33(25(20-43)50-36)52-35-31(47)29(45)24(44)21-49-35/h23-36,43-48H,1,10-21H2,2-9H3/t23-,24+,25+,26+,27+,28+,29-,30+,31+, 734.5 BXGC0022103 Spirodysin C17H24O3 RKESVMAKJCXBAO-AIANPOQGSA-N CC(=O)O[C@@H]1OC=C[C@@]21C[C@@H]1[C@H](C2(C)C)CCC(=C1)C InChI=1S/C17H24O3/c1-11-5-6-14-13(9-11)10-17(16(14,3)4)7-8-19-15(17)20-12(2)18/h7-9,13-15H,5-6,10H2,1-4H3/t13-,14-,15+,17+/m1/s1 [(2S,3S,3'aR,7'aS)-3',3',6'-trimethylspiro[2H-furan-3,2'-3a,4,5,7a-tetrahydro-1H-indene]-2-yl] acetate 276.17 21597173 CHEMBL524990 BXGC0022104 (3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-tetrahydrofuran-2-one C22H22O8 UYKJDDXZIMXQNB-BXUZGUMPSA-N COc1cc(cc2c1OCO2)C([C@@H]1COC(=O)[C@@H]1C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H22O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,11,14,19H,8-10H2,1-3H3/t11-,14-/m1/s1 (3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one 414.13 101577343 BXGC0022105 Methylscutelloside C16H26O11 PQSWEAAJVJWACO-AOXRJVLFSA-N CO[C@H]1[C@@H]2C[C@@H]3OC[C@@]([C@@H]1O)([C@H]2[C@@H](O3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C16H26O11/c1-23-12-5-2-7-24-4-16(22,13(12)21)8(5)14(26-7)27-15-11(20)10(19)9(18)6(3-17)25-15/h5-15,17-22H,2-4H2,1H3/t5-,6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1 394.15 54586746 CHEMBL1779141 BXGC0022106 Jionoside C C29H36O13 UKRDIRUVTNZWOU-AHTWRUMCSA-N OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-12-11-16-5-3-2-4-6-16)40-20(14-30)26(27)41-21(33)10-8-17-7-9-18(31)19(32)13-17/h2-10,13,15,20,22-32,34-37H,11-12,14H2,1H3/b10-8+/t15-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 592.22 9830005 BXGC0022107 Pholidotanin C39H56O3 KEZXVHCIQLIBOO-CIAFOILYSA-N O=C(OC1CCC2C(C1(C)C)CCC1C2C2CC2C2(C1CCC2C(CCC(C(=C)C)C)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H56O3/c1-23(2)24(3)8-9-25(4)31-18-19-33-29-15-17-32-28(37(29)30-22-34(30)39(31,33)7)16-20-35(38(32,5)6)42-36(41)21-12-26-10-13-27(40)14-11-26/h10-14,21,24-25,28-35,37,40H,1,8-9,15-20,22H2,2-7H3/b21-12+ 572.42 5320533 BXGC0022108 NERVONIN J C22H32O6 ZCRPVWMRYCOZCH-BGNALAMCSA-N CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]31CC(=O)[C@H]1[C@@]([C@@H]3[C@H](C2)O)(C)[C@@H](O)C[C@@H](C1(C)C)O InChI=1S/C22H32O6/c1-10-12-6-13(24)18-21(5)16(27)7-15(26)20(3,4)17(21)14(25)9-22(18,8-12)19(10)28-11(2)23/h12-13,15-19,24,26-27H,1,6-9H2,2-5H3/t12-,13+,15+,16+,17-,18+,19-,21-,22+/m1/s1 392.22 24861907 CHEMBL513483 BXGC0022109 Negundoin B C21H32O5 LLSQOJBRINBUMN-ATCRVXQASA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@@]12CC/C(=C\C(=O)O)/O1)C)C InChI=1S/C21H32O5/c1-13-6-7-16-19(3,4)17(25-14(2)22)9-10-20(16,5)21(13)11-8-15(26-21)12-18(23)24/h12-13,16-17H,6-11H2,1-5H3,(H,23,24)/b15-12+/t13-,16+,17+,20+,21-/m1/s1 (2E)-2-[(3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetic acid 364.22 46229718 CHEMBL599971 BXGC0022110 2,6-Dimethoxy-1-phenazinecarboxylic acid methyl ester C16H14N2O4 AXQRRUDMDZOPGI-UHFFFAOYSA-N COc1cccc2c1nc1ccc(c(c1n2)C(=O)OC)OC InChI=1S/C16H14N2O4/c1-20-11-8-7-10-15(13(11)16(19)22-3)18-9-5-4-6-12(21-2)14(9)17-10/h4-8H,1-3H3 methyl 2,6-dimethoxyphenazine-1-carboxylate 298.1 101289916 BXGC0022111 d-Alaninol C3H9NO BKMMTJMQCTUHRP-GSVOUGTGSA-N C[C@H](CO)N InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m1/s1 (2R)-2-aminopropan-1-ol 75.07 80308 2A3 BXGC0022112 n.a C9H14O4 QWENTLVUIDUAEK-HTQZYQBOSA-N CC([C@H](C1=C(C)[C@@H](OC1=O)O)O)C InChI=1S/C9H14O4/c1-4(2)7(10)6-5(3)8(11)13-9(6)12/h4,7-8,10-11H,1-3H3/t7-,8-/m1/s1 186.09 BXGC0022113 n.a C13H10O3 FZRGCIPZQGXDCM-OAIDTJHVSA-N CC#CC#C/C=C/1\C=C[C@]2(O1)OC=C[C@@H]2O InChI=1S/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3/b11-6+/t12-,13+/m0/s1 214.06 BXGC0022114 Helianthoside A C53H86O21 GAMQIEGJRMEAEJ-BLEIWCCUSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C)C InChI=1S/C53H86O21/c1-22-32(56)35(59)38(62)44(69-22)74-42-33(57)23(2)70-46(40(42)64)73-41-27(21-68-43-37(61)34(58)26(54)20-67-43)71-45(39(63)36(41)60)72-31-13-14-50(7)28(49(31,5)6)12-15-51(8)29(50)11-10-24-25-18-48(3,4)16-17-53(25,47(65)66)30(55)19-52(24, (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5 1058.57 11968587 BXGC0022115 kansuinin A C37H46O15 VKHCUWUNVKZFBM-PNKWBUBPSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@H](C[C@]2(OC(=O)C)[C@@]2(O[C@H](C([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)(C)C)C(=O)[C@H]2C)O)C InChI=1S/C37H46O15/c1-17-16-36(51-24(8)42)26(28(17)46-20(4)38)29(47-21(5)39)18(2)30(48-22(6)40)31(50-34(44)25-14-12-11-13-15-25)33(49-23(7)41)35(9,10)32-27(43)19(3)37(36,45)52-32/h11-15,17,19,26,28-33,45H,2,16H2,1,3-10H3/t17-,19+,26+,28-,29-,30-,31+,32-,3 730.28 11366139 CHEMBL509463 BXGC0022116 norswertianolin C19H18O11 MYWLBRTZOYHDOU-FJMCMGCSSA-N OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1 422.08 5281659 CHEMBL512072 BXGC0022117 EUPACHLOROXIN C20H25ClO8 ZKXZLEVGQXDZEP-ZDHOEGKISA-N C/C=C(\C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 428.12 5281448 CHEMBL521767 BXGC0022118 3beta-[(6-Deoxy-beta-D-glucopyranosyl)oxy]-27-norolean-13-en-28-oic acid beta-D-glucopyranosyl ester C41H66O12 CESLMJOIHBNCGO-MEYMADEWSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CCC4=C([C@@H]3CC(CC2)(C)C)CC[C@H]2[C@@]4(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O12/c1-20-28(43)30(45)32(47)34(50-20)52-27-12-14-40(7)25(38(27,4)5)11-13-39(6)22-10-15-41(17-16-37(2,3)18-23(41)21(22)8-9-26(39)40)36(49)53-35-33(48)31(46)29(44)24(19-42)51-35/h20,23-35,42-48H,8-19H2,1-7H3/t20-,23+,24-,25+,26+,27+,28-,29-,3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6bR,8aR,10S,12aR,14bS)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxyla 750.46 21625902 BXGC0022119 Caesaldekarin J C21H26O4 CALDUYGLNFEUDP-NJYVYQBISA-N COC(=O)[C@@]1(C)CCC[C@]2([C@@]1(O)CCc1c2cc2c(c1C)cco2)C InChI=1S/C21H26O4/c1-13-14-6-10-21(23)19(2,8-5-9-20(21,3)18(22)24-4)16(14)12-17-15(13)7-11-25-17/h7,11-12,23H,5-6,8-10H2,1-4H3/t19-,20-,21+/m1/s1 methyl (4S,4aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate 342.18 10807249 BXGC0022120 n.a C10H14 HZHNTXKWFDHZIG-SNVBAGLBSA-N CC(=C)[C@H]1CCC=CC1=C InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4,6,10H,1,3,5,7H2,2H3/t10-/m1/s1 134.11 124511698 BXGC0022121 Methionine C5H11NO2S FFEARJCKVFRZRR-SCSAIBSYSA-N CSCC[C@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 (2R)-2-azaniumyl-4-methylsulfanylbutanoate 149.05 84815 DB02893 MED CHEMBL1234268 BXGC0022122 (2R,3R)-2,3-dihydroxy-1-(2,4,6-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propan-1-one C15H14O9 ZOKIDPTZJHTZQM-IUODEOHRSA-N Oc1cc(O)c(c(c1)O)C(=O)[C@@H]([C@@H](c1cc(O)c(c(c1)O)O)O)O InChI=1S/C15H14O9/c16-6-3-7(17)11(8(18)4-6)14(23)15(24)12(21)5-1-9(19)13(22)10(20)2-5/h1-4,12,15-22,24H/t12-,15-/m1/s1 (2R,3R)-2,3-dihydroxy-1-(2,4,6-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)propan-1-one 338.06 3008614 CHEMBL503706 BXGC0022123 12(alpha-Methyl butyryl)-14-acetyl-2E,8Z,10E-atractylentriol C21H26O5 WJQQGLCBGRPHBP-SWYKBQEWSA-N OC/C=C/C#CC#C/C=C\C=C\C(OC(=O)C(CC)C)CCOC(=O)C InChI=1S/C21H26O5/c1-4-18(2)21(24)26-20(15-17-25-19(3)23)14-12-10-8-6-5-7-9-11-13-16-22/h8,10-14,18,20,22H,4,15-17H2,1-3H3/b10-8-,13-11+,14-12+ [(4E,6Z,12E)-1-acetyloxy-14-hydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 2-methylbutanoate 358.18 5319530 BXGC0022124 Emarginatine E C39H46N2O17 LTLNQRCODBLXNO-QFJFLCNASA-N CC(=O)OC[C@]12[C@@H](O)[C@@H](OC(=O)c3ccc(=O)n(c3)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1O)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C39H46N2O17/c1-17-18(2)33(48)57-32-28(56-34(49)22-11-12-24(45)41(8)14-22)30(47)38(16-52-19(3)42)29(46)27(54-20(4)43)25-31(55-21(5)44)39(38,37(32,7)51)58-36(25,6)15-53-35(50)23-10-9-13-40-26(17)23/h9-14,17-18,25,27-32,46-47,51H,15-16H2,1-8H3/t17-, 814.28 10033345 CHEMBL504165 BXGC0022125 n.a C51H72O23 RURLVUZRUFHCJO-GLZXHBTJSA-N CO[C@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](OC(=O)C)[C@H]([C@H](O4)C)O[C@H]4C[C@@H](O)[C@H]([C@H](O4)C)OC)c(c(c3c(c2C(=O)[C@@H]1O[C@H]1C[C@@H](O[C@H]2O[C@@H](C)[C@H]([C@@](C2)(C)O)OC(=O)C)[C@@H]([C@H](O1)C)O)O)O)C)C(=O)[C@H]([C@H](O)C)O InChI=1S/C51H72O23/c1-19-31(71-35-17-33(69-25(7)53)47(23(5)67-35)73-34-15-30(55)46(63-10)22(4)66-34)14-28-12-27-13-29(48(64-11)45(61)41(57)20(2)52)49(44(60)39(27)43(59)38(28)40(19)56)74-36-16-32(42(58)21(3)65-36)72-37-18-51(9,62)50(24(6)68-37)70-26(8)54/h 1052.45 BXGC0022126 n.a C20H28O3 QEAMBMSEMFYHFI-TUBGJQBHSA-N O[C@@H]1C=C(C(=O)[C@H]1[C@@]1(C)[C@H]2[C@@H]1[C@@H]1[C@H](C(=C)CC2)CC[C@]1(C)O)C InChI=1S/C20H28O3/c1-10-5-6-13-16(15-12(10)7-8-19(15,3)23)20(13,4)17-14(21)9-11(2)18(17)22/h9,12-17,21,23H,1,5-8H2,2-4H3/t12-,13+,14+,15-,16+,17-,19-,20-/m0/s1 (4R,5S)-5-[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]-4-hydroxy-2-methylcyclopent-2-en-1-one 316.2 76320823 CHEMBL3087759 BXGC0022127 (-)-Licarin B C20H20O4 DMMQXURQRMNSBM-NSWCWGQASA-N C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2 InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m0/s1 5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole 324.14 10860310 50303147 CHEMBL578403 BXGC0022128 13,14-Epoxide 9,11,12-hydroxytriptolide C20H26O7 FMCYKVIHEKZEQY-UHFFFAOYSA-N O=C1OCC2=C1CCC1(C2CC2C3(C1(O)C(O)C(O)C1(C3O1)C(C)C)O2)C InChI=1S/C20H26O7/c1-8(2)18-13(21)14(22)20(24)17(3)5-4-9-10(7-25-15(9)23)11(17)6-12-19(20,26-12)16(18)27-18/h8,11-14,16,21-22,24H,4-7H2,1-3H3 378.17 5317128 BXGC0022129 ganoderal A C30H44O2 RHNFCIPJKSUUES-SPFFTVLFSA-N O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)/C InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,19,21-22,25H,8,10,12-13,15-18H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1 (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal 436.33 13934282 CHEMBL463972 BXGC0022130 verbenone C10H14O DCSCXTJOXBUFGB-JGVFFNPUSA-N CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1 (1S,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one 150.1 92874 CHEMBL2426701 BXGC0022131 5beta-Bufa-8(14),20,22-trienolide-3beta,16beta-diol C24H32O4 GJXJCPZVJOLKQN-DXAYDWCFSA-N O[C@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@](CC[C@H]21)(C)[C@H]([C@H](C3)O)c1ccc(=O)oc1)C InChI=1S/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(17)12-20(26)22(24)14-3-6-21(27)28-13-14/h3,6,13,15-16,18,20,22,25-26H,4-5,7-12H2,1-2H3/t15-,16+,18+,20+,22+,23+,24+/m1/s1 5-[(3S,5R,9R,10S,13R,16S,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 384.23 46938954 BXGC0022132 (3R)-1-Oxo-3-methyl-8-hydroxy-3,4-dihydro-1H-2-benzopyran-5-carboxylic acid methyl ester C12H12O5 DNZSCKMZMWYBGM-ZCFIWIBFSA-N COC(=O)c1ccc(c2c1C[C@@H](C)OC2=O)O InChI=1S/C12H12O5/c1-6-5-8-7(11(14)16-2)3-4-9(13)10(8)12(15)17-6/h3-4,6,13H,5H2,1-2H3/t6-/m1/s1 methyl (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate 236.07 44577732 CHEMBL468405 BXGC0022133 Scandenin C26H26O6 AAKJUGSASOCUFQ-UHFFFAOYSA-N COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c2c1c(O)c(c(=O)o2)c1ccc(cc1)O InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one 434.17 54676535 50442909 CHEMBL1603825 BXGC0022134 Asiaticoside A C37H56O9 QCYLIQBVLZBPNK-WRRJDLEGSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C=C(O[C@H]1C2)C(=O)C(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H56O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h13,18-19,21,23-28,30-32,39,41-42H,9-12,14-17H2,1-8H3/t19-,21-,23+,24+,25+,26+,27-,28+ 644.39 16091661 CHEMBL501327 BXGC0022135 2,3-Dihydrothiophene C4H6S OXBLVCZKDOZZOJ-UHFFFAOYSA-N C1CC=CS1 InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2 2,3-dihydrothiophene 86.02 136880 BXGC0022136 Ehretioside B C14H17NO7 HVSMXONXCJBJIF-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2cc(O)ccc2CC#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H17NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3,6H2/t10-,11-,12+,13-,14-/m1/s1 2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile 311.1 10425556 BXGC0022137 lyoniside C35H60O6 NPJICTMALKLTFW-KUENWNPSSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 576.44 12309073 BXGC0022138 n.a C28H34O6 BLFXLELSWAZFCU-SMVBDFJKSA-N COc1c(OC)ccc(c1C/C=C(/CCC=C(C)C)\C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC InChI=1S/C28H34O6/c1-17(2)8-7-9-18(3)10-11-21-20(12-13-24(32-5)28(21)33-6)25-16-23(30)27-22(29)14-19(31-4)15-26(27)34-25/h8,10,12-15,25,29H,7,9,11,16H2,1-6H3/b18-10+/t25-/m0/s1 (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one 466.24 11476850 CHEMBL463344 BXGC0022139 n.a C33H38O7 ORNMPVMTDJIPQS-ZYFKGFFNSA-N O=C/C(=C/C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c5OC(C)(C)C=Cc5c(c2C(=O)[C@H]4C[C@@H](C1=O)C3)O)(C)C)/C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10+/t19-,22-,23+,32+,33-/m1/s1 546.26 BXGC0022140 Combretastatin C18H22O6 LGZKGOGODCLQHG-CYBMUJFWSA-N COc1cc(cc(c1OC)OC)[C@@H](Cc1ccc(c(c1)O)OC)O InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1 5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol 334.14 9895264 CHEMBL246600 BXGC0022141 n.a C22H26N2O3 XZIACDKZDCVKKQ-NNJZSTRZSA-N CN1CC[C@]23C(=O)C[C@H]4C(=C1)[C@@H](C)OC[C@H]4[C@@H]3N(c1c2cccc1)C(=O)C InChI=1S/C22H26N2O3/c1-13-16-11-23(3)9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)17(12-27-13)15(16)10-20(22)26/h4-7,11,13,15,17,21H,8-10,12H2,1-3H3/t13-,15+,17-,21+,22-/m1/s1 366.19 BXGC0022142 Lythrancine VI C31H39NO7 ACYWTXFPIHCNKG-QKKKNDKMSA-N COc1ccc2cc1c1cc(CC[C@H](C[C@H]3N4[C@@H]2CC(OC(=O)C)C(C4CCC3)OC(=O)C)O)ccc1OC InChI=1S/C31H39NO7/c1-18(33)38-30-17-27-21-10-13-29(37-4)25(15-21)24-14-20(9-12-28(24)36-3)8-11-23(35)16-22-6-5-7-26(32(22)27)31(30)39-19(2)34/h9-10,12-15,22-23,26-27,30-31,35H,5-8,11,16-17H2,1-4H3/t22-,23+,26?,27+,30?,31?/m0/s1 537.27 5319147 BXGC0022143 Helibisabonol A C15H24O4 TXJTUGYAWQRATI-OTYXRUKQSA-N O[C@H](C(O)(C)C)CC[C@H](c1cc(O)c(cc1O)C)C InChI=1S/C15H24O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h7-9,14,16-19H,5-6H2,1-4H3/t9-,14+/m1/s1 2-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylbenzene-1,4-diol 268.17 636832 BXGC0022144 15-Acetoxy-kaurenoic acid methyl ester C23H34O4 QLTYOHMTRZEZPE-WJPQBGAJSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@@H]3OC(=O)C)C InChI=1S/C23H34O4/c1-14-16-7-8-18-21(3)10-6-11-22(4,20(25)26-5)17(21)9-12-23(18,13-16)19(14)27-15(2)24/h16-19H,1,6-13H2,2-5H3/t16-,17+,18+,19+,21-,22-,23-/m1/s1 374.25 46233563 CHEMBL598600 BXGC0022145 Ajugamarin F4 C29H42O9 LJHYCABROUGORR-ZYWPFBEMSA-N CCC(C(=O)O[C@H](C1=CC(=O)OC1)C[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC[C@@]12CO1)COC(=O)C)OC(=O)C)C InChI=1S/C29H42O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h12,17-18,22-24H,7-11,13-16H2,1-6H3/t17?,18-,22+,23-,24+,27+,28+,29+/m1/s1 [(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate 534.28 102004689 BXGC0022146 Abamectin Component B1A C48H72O14 RRZXIRBKKLTSOM-XPNPUAGNSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49- 872.49 6434889 CHEMBL1630577 BXGC0022147 n.a C27H44O KJOAIBPHMYWAOX-LRKRLNGWSA-N CC(C/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,10,18-21,23-25,28H,7,9,11-17H2,1-5H3/b8-6+/t19-,20-,21-,23+,24-,25-,26-,27+/m0/s1 384.34 BXGC0022148 n.a C35H66O6 GRCNFEURKCEQGN-FXBHKIKWSA-N CCCCCCCCCCCCCCCC[C@@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-33(38)34(39)26-21-20-23-31(36)22-17-16-18-24-32(37)28-30-27-29(2)41-35(30)40/h27,29,31-34,36-39H,3-26,28H2,1-2H3/t29-,31+,32+,33-,34+/m0/s1 582.49 BXGC0022149 Dulcinone C11H10O4 WBQGCPAFYRVWIF-UHFFFAOYSA-N Cc1cc(=O)c2c(o1)c(O)c(c(c2)O)C InChI=1S/C11H10O4/c1-5-3-9(13)7-4-8(12)6(2)10(14)11(7)15-5/h3-4,12,14H,1-2H3 6,8-dihydroxy-2,7-dimethylchromen-4-one 206.06 11571998 BXGC0022150 matteucinol C18H18O5 DZTRDRPCROOSOG-AWEZNQCLSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O InChI=1S/C18H18O5/c1-9-16(20)10(2)18-15(17(9)21)13(19)8-14(23-18)11-4-6-12(22-3)7-5-11/h4-7,14,20-21H,8H2,1-3H3/t14-/m0/s1 (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one 314.12 160490 CHEMBL4164421 BXGC0022151 n.a C16H14O5 BEVUYDDYQDLBAY-ZZXKWVIFSA-N COc1ccc(cc1O)C(=O)/C=C/c1ccc(cc1O)O InChI=1S/C16H14O5/c1-21-16-7-4-11(8-15(16)20)13(18)6-3-10-2-5-12(17)9-14(10)19/h2-9,17,19-20H,1H3/b6-3+ 286.08 BXGC0022152 n.a C24H33NO3 HCTXZDQPRLPYOB-RTWAWAEBSA-N CC(CN=C([C@H]1CC(=CC[C@@H]1c1ccc2c(c1)OCO2)CCC=C(C)C)O)C InChI=1S/C24H33NO3/c1-16(2)6-5-7-18-8-10-20(21(12-18)24(26)25-14-17(3)4)19-9-11-22-23(13-19)28-15-27-22/h6,8-9,11,13,17,20-21H,5,7,10,12,14-15H2,1-4H3,(H,25,26)/t20-,21+/m1/s1 383.25 BXGC0022153 N-methylcarbamate C2H5NO2 UFEJKYYYVXYMMS-UHFFFAOYSA-N CNC(=O)O InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5) methylcarbamic acid 75.03 30536 BXGC0022154 5alpha-Hydroxycostic acid C15H22O3 UEQIFFFWXPAQCB-BPLDGKMQSA-N OC(=O)C(=C)[C@@H]1CC[C@@]2([C@](C1)(O)C(=C)CCC2)C InChI=1S/C15H22O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14-,15-/m1/s1 2-[(2R,4aR,8aR)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid 250.16 14705651 BXGC0022155 n.a C16H21Cl6N3O2S KDAYUPCSRRZKKN-DCAQKATOSA-N OC(=NCc1nccs1)[C@@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C16H21Cl6N3O2S/c1-9(15(17,18)19)6-11(14(27)24-8-12-23-4-5-28-12)25(3)13(26)7-10(2)16(20,21)22/h4-5,9-11H,6-8H2,1-3H3,(H,24,27)/t9-,10-,11-/m0/s1 (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide 528.95 15344845 BXGC0022156 thymol-beta-D-glucopyranoside C16H24O6 GKQGIQVSMCHAFX-IBEHDNSVSA-N OC[C@H]1O[C@@H](Oc2cc(C)ccc2C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h4-6,8,12-20H,7H2,1-3H3/t12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol 312.16 88687 BXGC0022157 n.a C59H74O34 AFYWJBQCDLRBHB-SXRCRECNSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@@H]([C@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@H]1O[C@@H](CO)[C@H]([C@@H InChI=1S/C59H74O34/c1-25(64)81-23-37-49(88-55-46(75)43(72)40(69)33(19-60)83-55)45(74)48(77)57(86-37)89-51-50(87-39(68)16-12-27-10-14-30(66)32(18-27)80-3)36(22-63)85-58(52(51)90-56-47(76)44(73)41(70)34(20-61)84-56)93-59(24-82-38(67)15-11-26-9-13-29(65)31(1 1326.41 BXGC0022158 Eugeniin C41H30O26 JCGHAEBIBSEQAD-LCPNMATPSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](O[C@@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9 938.1 49777202 BXGC0022159 n.a C12H16O3 FUTSRKUYVFCLHC-SECBINFHSA-N CC(=O)OC[C@H](c1ccc(cc1O)C)C InChI=1S/C12H16O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h4-6,9,14H,7H2,1-3H3/t9-/m1/s1 208.11 BXGC0022160 8,9,10-Trimethoxy-4,5-dihydro-7H-pyrrolo[3,2,1-de]phenanthridine-7-one C18H17NO4 BGIBVSAIZCYFGM-UHFFFAOYSA-N COc1cc2c(c(c1OC)OC)c(=O)n1c3c2cccc3CC1 InChI=1S/C18H17NO4/c1-21-13-9-12-11-6-4-5-10-7-8-19(15(10)11)18(20)14(12)17(23-3)16(13)22-2/h4-6,9H,7-8H2,1-3H3 311.12 11823074 BXGC0022161 1-Hydroxy-3- -2-propanone C10H12O4 CSQGINGXEBQJPA-UHFFFAOYSA-N OCC(=O)Cc1ccc(c(c1)OC)O InChI=1S/C10H12O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,11,13H,4,6H2,1H3 1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-one 196.07 586459 BXGC0022162 grandifloric acid C20H30O3 GVGJRXSJJHLPGZ-DZAVYMGKSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20-/m1/s1 318.22 159930 CHEMBL591464 BXGC0022163 Yadanzioside I C29H38O16 QVXFIBXCQCYPLP-BBIBOMAQSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11-,13+,14+,15+,16-,17+,18+,20+,21+,22+,23-,25-,27 642.22 21636148 BXGC0022164 n.a C38H50N2O11 IPWQJEONCUFCOR-QQDAUNKRSA-N CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@@](O)([C@H](C23)OC)[C@@]1(C2C4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23? 710.34 BXGC0022165 9H-Xanthen-9-one, 1,6,7-trihydroxy-2,3-dimethoxy- C15H12O7 TZKSXJLHDJMYHG-UHFFFAOYSA-N COc1cc2oc3cc(O)c(cc3c(=O)c2c(c1OC)O)O InChI=1S/C15H12O7/c1-20-11-5-10-12(14(19)15(11)21-2)13(18)6-3-7(16)8(17)4-9(6)22-10/h3-5,16-17,19H,1-2H3 1,6,7-trihydroxy-2,3-dimethoxyxanthen-9-one 304.06 12133316 CHEMBL2436929 BXGC0022166 3beta-Acetoxylabda-8(20),12E,14-trien-2alpha-ol C22H34O3 LKMOGVWLLWEGRV-PPOUEPODSA-N C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)OC(=O)C)/C InChI=1S/C22H34O3/c1-8-14(2)9-11-17-15(3)10-12-19-21(5,6)20(25-16(4)23)18(24)13-22(17,19)7/h8-9,17-20,24H,1,3,10-13H2,2,4-7H3/b14-9+/t17-,18+,19-,20-,22+/m0/s1 [(2R,3R,4aR,5S,8aR)-3-hydroxy-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate 346.25 10936926 CHEMBL468243 BXGC0022167 Bufalin C24H34O4 QEEBRPGZBVVINN-BMPKRDENSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 386.25 9547215 BUF CHEMBL399680 BXGC0022168 epi-Tulipinolide diepoxide C17H22O6 WVJZWGBZQIZLSZ-KLGRDHRDSA-N CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13+,14-,16-,17-/m1/s1 322.14 442311 BXGC0022169 2-[(1S,6R)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-Dihydroxyphenyl)-3-Methylcyclohex-2-En-1-Yl]-1,3,5A,8-Tetrahydroxy-10A-(3-Methylbut-2-Enyl)-[1]Benzofuro[3,2-B]Chromen-11-One C40H36O12 SUOXGDJCEWTZIZ-BQXUNMGUSA-N CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)[C@H]1C=C(C)CC([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)ccc(c3)O)C InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25?,26-,33+,39?,40 2-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 708.22 23641096 CHEMBL1588549 BXGC0022170 Mutongsaponin B C52H82O23 RLOFJQUNRHTUJT-YYAIYOOFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(=C)C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O) InChI=1S/C52H82O23/c1-21-9-12-52(14-13-50(5)23(24(52)15-21)7-8-30-48(3)16-25(55)42(66)49(4,20-54)29(48)10-11-51(30,50)6)47(67)75-45-37(63)34(60)33(59)28(72-45)19-69-43-38(64)35(61)40(27(17-53)71-43)73-46-39(65)41(31(57)22(2)70-46)74-44-36(62)32(58)26(56)1 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12 1074.52 101427059 BXGC0022171 Triricinolein C57H104O9 ZEMPKEQAKRGZGQ-GXCCKLQBSA-N CCCCCCC(C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CC(CCCCCC)O)COC(=O)CCCCCCC/C=C/CC(CCCCCC)O)O InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1 2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl (E)-12-hydroxyoctadec-9-enoate 932.77 5322148 BXGC0022172 n.a C35H28O22 IECIGJUPCKCYMX-UCULWXDGSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)C[C@](C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)(O)C(=O)O InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29-,35-/ 800.11 BXGC0022173 n.a C59H94O27 CMHDLIJKTBWHGX-COXSAYEESA-N OC[C@@H]1O[C@H](OC[C@@H](CCC2=C(C)[C@@H]3[C@H](O2)C[C@@H]2[C@@]3(C)CC[C@@H]3[C@H]2CC=C2[C@@]3(C)CC[C@H](C2)O[C@H]2O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H](CO)[C InChI=1S/C59H94O27/c1-22(20-76-53-46(71)43(68)39(64)34(18-60)81-53)8-11-32-23(2)37-33(80-32)17-31-29-10-9-27-16-28(12-14-58(27,6)30(29)13-15-59(31,37)7)79-57-52(86-54-47(72)42(67)38(63)24(3)77-54)51(41(66)36(83-57)21-75-26(5)62)85-55-49(74)45(70)50(25(4)7 1234.6 BXGC0022174 Dioscin C45H72O16 VNONINPVFQTJOC-OKJXOJKZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 10653210 CHEMBL2036082 BXGC0022175 Tanshinlactone C17H12O3 VDYMGLBSIBHGCP-UHFFFAOYSA-N Cc1cccc2c1ccc1c2c(=O)oc2c1occ2C InChI=1S/C17H12O3/c1-9-4-3-5-12-11(9)6-7-13-14(12)17(18)20-15-10(2)8-19-16(13)15/h3-8H,1-2H3 264.08 5321617 BXGC0022176 n.a C27H26O13 GTPHHLBEAVQTMM-UIOOFZCWSA-N CC(=O)Oc1cc2O[C@@H](c3cc(OC(=O)C)c(c(c3)OC(=O)C)OC(=O)C)[C@H](Cc2c(c1)OC(=O)C)OC(=O)C InChI=1S/C27H26O13/c1-12(28)34-19-9-21(35-13(2)29)20-11-25(38-16(5)32)26(40-22(20)10-19)18-7-23(36-14(3)30)27(39-17(6)33)24(8-18)37-15(4)31/h7-10,25-26H,11H2,1-6H3/t25-,26-/m0/s1 558.14 BXGC0022177 (R)-Acerogenin B C19H22O3 BDTAPCJUUZRFKY-MRXNPFEDSA-N O[C@@H]1CCCCc2ccc(Oc3cc(CC1)ccc3O)cc2 InChI=1S/C19H22O3/c20-16-4-2-1-3-14-6-10-17(11-7-14)22-19-13-15(5-9-16)8-12-18(19)21/h6-8,10-13,16,20-21H,1-5,9H2/t16-/m1/s1 298.16 11011963 CHEMBL1778760 BXGC0022178 diethyl sulfate C4H10O4S DENRZWYUOJLTMF-UHFFFAOYSA-N CCOS(=O)(=O)OCC InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3 diethyl sulfate 154.03 6163 CHEMBL163100 BXGC0022179 n.a C29H34O15 FPOYEEKZOOLVJA-UOAOJBSISA-N OC[C@@H]1O[C@@H]2OC[C@H](O[C@@H]2[C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 622.19 BXGC0022180 Tashironin C22H26O6 BRRTVYWNYBLCAX-JHMPXYSCSA-N O=C1CC23[C@H](C)CC[C@@]3(C3(C1(C)[C@@]([C@@H]2O)(OC3)OC(=O)c1ccccc1)C)O InChI=1S/C22H26O6/c1-13-9-10-21(26)18(2)12-27-22(28-16(24)14-7-5-4-6-8-14)17(25)20(13,21)11-15(23)19(18,22)3/h4-8,13,17,25-26H,9-12H2,1-3H3/t13-,17-,18?,19?,20?,21+,22+/m1/s1 386.17 16729380 CHEMBL478799 BXGC0022181 Austricin C15H18O4 YMUOZXZDDBRJEP-WLWLIVMJSA-N O[C@@H]1CC(=C2[C@@H]([C@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=CC2=O)C)C InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12+,13-,14+/m1/s1 (3R,3aR,4R,9aS,9bS)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione 262.12 906261 BXGC0022182 12beta-hydroxyresibufogenin C24H32O5 DUDKFSOZKFNNCE-FEHGIAQLSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O5/c1-22-8-7-15(25)9-14(22)4-5-16-18(22)10-19(26)23(2)17(11-20-24(16,23)29-20)13-3-6-21(27)28-12-13/h3,6,12,14-20,25-26H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,22+,23+,24-/m1/s1 400.22 15513541 CHEMBL456431 BXGC0022183 n.a C30H48O5 YXCHLPYSHIGKCF-LWTWDPAYSA-N O[C@H]1C[C@@H](O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)(C)C InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-26(4)18(23(30)29(17,7)35)8-9-20-27(26,5)12-11-19-25(2,3)21(31)16-22(32)28(19,20)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1 488.35 BXGC0022184 fucatoside A C28H34O15 MNAIMEPYDVJSJU-WLJWCVHXSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)22(36)24(43-27-25(37)28(38,12-30)13-40-27)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22+,23-,24-,25+,26-,27+,28-/m1/s1 [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 610.19 44254697 CHEMBL1077833 BXGC0022185 Asimicin C35H62O7 YVZIPERWMPDEIZ-PZHNDOPMSA-N CCCCCCCCCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCC[C@@H](CC1=C[C@H](OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29?,30?,31?,32?,33?,34?/m1/s1 (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one 594.45 46931063 CHEMBL606053 BXGC0022186 Ponasterone A C27H44O6 PJYYBCXMCWDUAZ-JJJZTNILSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 464.31 115127 P1A 50326776 CHEMBL549789 BXGC0022187 N-benzoylphenylalanylphenylalinol acetate C27H28N2O4 VZPAURMDJZOGHU-UHFFFAOYSA-N CC(=O)OCC(N=C(C(N=C(c1ccccc1)O)Cc1ccccc1)O)Cc1ccccc1 InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31) [2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropyl] acetate 444.2 9832120 CHEMBL473971 BXGC0022188 n.a C37H66O7 DAEFUOXKPZLQMM-YCIXBJDUSA-N CCCCCC[C@@H](CCC[C@H]([C@@H]1CC[C@H](O1)[C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCC1=C[C@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32-,33+,34+,35+,36+/m1/s1 622.48 BXGC0022189 n.a C22H32O6 LOBTUTHTMBAWQV-WHGUNTRQSA-N CC(=O)O[C@H]1/C(=C/CC/C(=C/CC[C@]([C@@H](C[C@H]2[C@H]1OC(=O)C2=C)O)(C)O)/C)/C InChI=1S/C22H32O6/c1-13-8-6-10-14(2)19(27-16(4)23)20-17(15(3)21(25)28-20)12-18(24)22(5,26)11-7-9-13/h9-10,17-20,24,26H,3,6-8,11-12H2,1-2,4-5H3/b13-9+,14-10+/t17-,18-,19+,20-,22+/m1/s1 392.22 BXGC0022190 Lutein C40H56O2 KBPHJBAIARWVSC-DKLMTRRASA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CC(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1C(=CC(CC1(C)C)O)C)\C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.43 5368396 CHEMBL1979448 BXGC0022191 Dhurrin C13H15NO8 KNDPSAIVRFVRBF-JOLBHGKHSA-N OO[C@H]1O[C@@H](O[C@@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H15NO8/c14-5-8(6-1-3-7(15)4-2-6)20-12-10(17)9(16)11(18)13(21-12)22-19/h1-4,8-13,15-19H/t8-,9-,10-,11+,12-,13-/m1/s1 (2S)-2-[(2R,3R,4R,5S,6R)-6-hydroperoxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile 313.08 17751003 BXGC0022192 Bufotenine C12H16N2O VTTONGPRPXSUTJ-UHFFFAOYSA-N CN(CCc1c[nH]c2c1cc(O)cc2)C InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3 3-[2-(dimethylamino)ethyl]-1H-indol-5-ol 204.13 10257 50024206 CHEMBL416526 BXGC0022193 goniothalamicin C35H64O7 NBVJDUCRUAUMAA-CGWDHHCXSA-N CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-14-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 (2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one 596.47 44593503 CHEMBL504825 BXGC0022194 Cyclofuntumienol C31H52O BHLIFYSVSGTVMZ-MDSWOMCASA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C31H52O/c1-8-23(20(2)3)10-9-21(4)24-13-15-29(7)27-12-11-25-22(5)26(32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h8,20-22,24-27,32H,9-19H2,1-7H3/b23-8-/t21-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m1/s1 440.4 101614311 BXGC0022195 4a,N-Dehydronoraugustamine C16H15NO4 LYYZHTMIOBQOQX-NFPVUPBZSA-N C1Oc2c(O1)cc1c(c2)[C@@]23CCN=C2CC[C@@H]2[C@H]3OC1O2 InChI=1S/C16H15NO4/c1-2-13-16(3-4-17-13)9-6-12-11(18-7-19-12)5-8(9)15-20-10(1)14(16)21-15/h5-6,10,14-15H,1-4,7H2/t10-,14-,15?,16+/m1/s1 285.1 101366732 BXGC0022196 Ecdysterone C27H44O7 NKDFYOWSKOHCCO-WCSUJQKGSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1C2CC[C@]2(C1(O)CCC2[C@](C(CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21?,22?,24+,25+,26+,27?/m0/s1 (2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 5459151 BXGC0022197 1,4-polyisoprene C5H10 BKOOMYPCSUNDGP-UHFFFAOYSA-N CC=C(C)C InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 2-methylbut-2-ene 70.08 10553 BXGC0022198 5,7,3',4'-Tetrahydroxyflavone-3-yl 2-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C37H38O19 PFLDHZMNADJRRZ-GFAWZACZSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)ccc1O InChI=1S/C37H38O19/c1-14-27(44)30(47)32(49)36(52-14)51-13-24-28(45)31(48)35(55-25(43)8-4-15-3-6-19(40)22(9-15)50-2)37(54-24)56-34-29(46)26-21(42)11-17(38)12-23(26)53-33(34)16-5-7-18(39)20(41)10-16/h3-12,14,24,27-28,30-32,35-42,44-45,47-49H,13H2,1-2H3/b8-4 [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 786.2 101781232 BXGC0022199 Acetyl Neobritannilactone B C17H22O4 UPNVKIZABMRHNR-LFLWPQTJSA-N CC(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2[C@@H]1C(=C)C(=O)O2)/C)/C InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16+/m0/s1 [(3aR,4S,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate 290.15 11962128 CHEMBL520114 BXGC0022200 n.a C28H36O10 NQEPRIPSHBTYJA-BAENWPLBSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@](CC[C@@H]1OC(=O)C)(C)O)OC(=O)C InChI=1S/C28H36O10/c1-16(29)34-15-27-21(35-17(2)30)12-13-26(6,33)28(27)23(36-18(3)31)20(25(4,5)38-28)14-22(27)37-24(32)19-10-8-7-9-11-19/h7-11,20-23,33H,12-15H2,1-6H3/t20-,21+,22+,23-,26+,27+,28+/m1/s1 532.23 23252572 CHEMBL3577223 BXGC0022201 ylangenol C15H24O JIXPRNKLOIEGFI-JIPNABBHSA-N OCC1=CC[C@@H]2[C@@H]3C1C2(C)CC[C@H]3C(C)C InChI=1S/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3/t11-,12+,13+,14?,15?/m0/s1 220.18 44567115 CHEMBL465430 BXGC0022202 (R)-4-(1beta-Isopropenyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-5-yl)pentanal C20H32O KIYQGIHXABMIHF-WSTLGDPDSA-N O=CCC[C@H](C1=C(C)CC[C@@H]2[C@](C1)(C)CC[C@@H]2C(=C)C)C InChI=1S/C20H32O/c1-14(2)17-10-11-20(5)13-18(15(3)7-6-12-21)16(4)8-9-19(17)20/h12,15,17,19H,1,6-11,13H2,2-5H3/t15-,17-,19+,20-/m1/s1 (4R)-4-[(1S,3aR,8aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,8a-hexahydro-1H-azulen-5-yl]pentanal 288.25 53359310 BXGC0022203 n.a C19H11BrO5 AGKUKXGMSGRUQL-UHFFFAOYSA-N Brc1ccc(cc1)C(=O)COc1c2occc2cc2c1oc(=O)cc2 InChI=1S/C19H11BrO5/c20-14-4-1-11(2-5-14)15(21)10-24-19-17-13(7-8-23-17)9-12-3-6-16(22)25-18(12)19/h1-9H,10H2 397.98 BXGC0022204 Epimedin A C39H50O20 SVXJDTNFJXKATR-BTXBWYRTSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-31(50)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)35(33(57-34(18)23)16-6-8-17(52-4)9-7-16)58-39-36(30(49)24(43)15(3)53-39)59-38-32(51)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,36-45,47-51H,10,12-1 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-o 838.29 13916051 BXGC0022205 tripterifordin C20H30O3 KLMZPLYXGZZBCX-LWAOVYOVSA-N O=C1OC[C@]23[C@@H](C1(C)CCC2)CC[C@]12C3CC[C@H](C1)[C@](C2)(C)O InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15?,17?,18-,19+,20+/m1/s1 318.22 453743 BXGC0022206 n.a C64H70O22 LCQUTZLKEGFGBU-KLMCXUGTSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(OC)c2C[C@H](OC(=O)C)[C@H](Oc2c(c1OC)[C@@H]1c2ccc(cc2O[C@@H]([C@H]1OC(=O)C)c1cc(OC)c(c(c1)OC)OC)OC)c1cc(OC)c(c(c1)OC)OC)OC(=O)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C64H70O22/c1-30(65)81-49-29-40-57(76-12)52(50-38-19-17-36(68-4)27-41(38)84-55(63(50)82-31(2)66)34-23-45(72-8)60(78-14)46(24-34)73-9)62(80-16)53(58(40)86-54(49)33-21-43(70-6)59(77-13)44(22-33)71-7)51-39-20-18-37(69-5)28-42(39)85-56(64(51)83-32(3)6 1190.44 BXGC0022207 Aromadendrene oxide C15H24O XPGWKKLDFXNBPJ-MWZQVCBASA-N CC1CC[C@@H]2[C@@H]1[C@@H]1[C@@H](C1(C)C)CCC12OC1 InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3/t9?,10-,11+,12-,13+,15?/m1/s1 (1aS,4aR,7aS,7bR)-1,1,7-trimethylspiro[2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,2'-oxirane] 220.18 91753455 BXGC0022208 n.a C18H20O6 PNVNSUWUWQSGAG-GDBMZVCRSA-N O=C(C(C)C)O[C@@H]1[C@H](O)c2c(OC1(C)C)ccc1c2oc(=O)cc1 InChI=1S/C18H20O6/c1-9(2)17(21)23-16-14(20)13-11(24-18(16,3)4)7-5-10-6-8-12(19)22-15(10)13/h5-9,14,16,20H,1-4H3/t14-,16-/m1/s1 332.13 BXGC0022209 n.a C12H26O XMVBHZBLHNOQON-GFCCVEGCSA-N CCCCCC[C@@H](CCCC)CO InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3/t12-/m1/s1 (2R)-2-butyloctan-1-ol 186.2 76960266 BXGC0022210 n.a C29H60O2 HMYFTPQNKKROFX-LJAQVGFWSA-N CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCO)O InChI=1S/C29H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30/h29-31H,2-28H2,1H3/t29-/m0/s1 440.46 BXGC0022211 Saikosaponin T C43H72O14 FBSZDWUAVUDYAK-CDDIPLPFSA-N COC1C=C2C3CC(C)(C)CCC3(CO)C(CC2(C2(C1C1(C)CCC(C(C1CC2)(C)C)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO)C)C)O InChI=1S/C43H72O14/c1-37(2)13-14-42(20-46)23(16-37)22-15-24(53-8)34-39(5)11-10-29(38(3,4)27(39)9-12-40(34,6)41(22,7)17-28(42)48)57-43(21-47)35(52)33(26(19-45)56-43)55-36-32(51)31(50)30(49)25(18-44)54-36/h15,23-36,44-52H,9-14,16-21H2,1-8H3/t23?,24?,25-,26- (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-4-hydroxy-5-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-tr 812.49 6325955 BXGC0022212 progoitrin C11H19NO10S2 MYHSVHWQEVDFQT-KBHNZSCUSA-N C=C[C@H](C/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7-/t5-,6-,8-,9+,10-,11+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate 389.05 5486194 BXGC0022213 n.a C20H24O7 GXOUWTHYWLEKLF-WEPWYQGCSA-N OC/C=C/c1c(cccc1OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H24O7/c1-25-16-6-3-7-17(14(16)5-4-10-21)27-19(12-22)20(24)13-8-9-15(23)18(11-13)26-2/h3-9,11,19-24H,10,12H2,1-2H3/b5-4+/t19-,20-/m1/s1 376.15 BXGC0022214 Cherimolacyclopeptide C C35H48N8O7 MGVKXKSMRFXMCF-OAAOFIGVSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(CN=C([C@H]2N(C(=O)[C@H]3N(C1=O)CCC3)CCC2)O)O)Cc1c[nH]c2c1cccc2)C InChI=1S/C35H48N8O7/c1-5-19(2)29-35(50)43-15-9-13-27(43)34(49)42-14-8-12-26(42)33(48)37-18-28(44)38-20(3)30(45)39-21(4)31(46)40-25(32(47)41-29)16-22-17-36-24-11-7-6-10-23(22)24/h6-7,10-11,17,19-21,25-27,29,36H,5,8-9,12-16,18H2,1-4H3,(H,37,48)(H,38,44)(H,3 692.36 11216146 CHEMBL510705 BXGC0022215 3-(5-Benzyloxy-3-methylpent-3-enyl)-2,2-dimethyloxirane C17H24O2 LHENEZMVOQWJQQ-SDNWHVSQSA-N C/C(=C\COCc1ccccc1)/CCC1OC1(C)C InChI=1S/C17H24O2/c1-14(9-10-16-17(2,3)19-16)11-12-18-13-15-7-5-4-6-8-15/h4-8,11,16H,9-10,12-13H2,1-3H3/b14-11+ 2,2-dimethyl-3-[(E)-3-methyl-5-phenylmethoxypent-3-enyl]oxirane 260.18 5368226 BXGC0022216 n.a C27H20O12 FVBWYGGOISFYRE-UHFFFAOYSA-N COc1cc(OC)c(c2c1C(=O)c1c(CCc3cc4cc(OC(=O)C)oc(=O)c4c(c3O)O)coc1C2=O)O InChI=1S/C27H20O12/c1-10(28)38-16-7-13-6-11(21(29)24(32)18(13)27(34)39-16)4-5-12-9-37-26-17(12)23(31)19-14(35-2)8-15(36-3)22(30)20(19)25(26)33/h6-9,29-30,32H,4-5H2,1-3H3 536.1 BXGC0022217 Allyl vinyl ether C5H8O ZXABMDQSAABDMG-UHFFFAOYSA-N C=COCC=C InChI=1S/C5H8O/c1-3-5-6-4-2/h3-4H,1-2,5H2 3-ethenoxyprop-1-ene 84.06 221523 BXGC0022218 dendrobine C16H25NO2 RYAHJFGVOCZDEI-QFFGRMPASA-N CC(C1[C@@H]2C(=O)O[C@H]1C1C3(C2CCC3CN1C)C)C InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9?,10?,11?,12-,13-,14?,16?/m1/s1 263.19 355017 BXGC0022219 Gypenoside LXXIV C42H72O14 CEZALVBMSPNWMO-FNTBWKEJSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O14/c1-21(2)9-8-13-41(7,56-37-35(52)33(50)31(48)25(19-44)54-37)22-10-14-40(6)29(22)23(46)17-27-39(40,5)15-11-26-38(3,4)28(12-16-42(26,27)20-45)55-36-34(51)32(49)30(47)24(18-43)53-36/h9,22-37,43-52H,8,10-20H2,1-7H3/t22?,23?,24-,25-,26?,27?,2 (2R,3R,4S,5S,6R)-2-[[12-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydr 800.49 11968550 BXGC0022220 n.a C14H17ClO DFJCTWMNTSWCRI-VIFPVBQESA-N ClCCc1c(C)cc2c(c1C)C(=O)[C@H](C2)C InChI=1S/C14H17ClO/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9H,4-5,7H2,1-3H3/t9-/m0/s1 236.1 BXGC0022221 13,20-didecanoylphorbol C40H64O7 UAFHIKDRPMAYPM-QPDGBRRDSA-N CCCCCCCCCC(=O)OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)CCCCCCCCC)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)(C)C InChI=1S/C40H64O7/c1-7-9-11-13-15-17-19-21-33(41)46-27-30-24-31-35-37(5,6)39(35,47-34(42)22-20-18-16-14-12-10-8-2)25-29(4)40(31,45)32-23-28(3)36(43)38(32,44)26-30/h23-24,29,31-32,35,44-45H,7-22,25-27H2,1-6H3/t29-,31+,32-,35-,38-,39+,40-/m1/s1 656.47 25009833 CHEMBL447356 BXGC0022222 heptatriacontanoic acid C37H74O2 DEQQJCLFURALOA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C37H74O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(38)39/h2-36H2,1H3,(H,38,39) heptatriacontanoic acid 550.57 5282597 CHEMBL3103071 BXGC0022223 Irieol C20H32Br2O IPTFWOYTNXBMID-NEPVTIBCSA-N Br[C@H]1CC/C(=C\[C@@H]2CC[C@]3([C@H]2[C@](C)(O)CC[C@@H]3Br)C)/CC1(C)C InChI=1S/C20H32Br2O/c1-18(2)12-13(5-6-15(18)21)11-14-7-9-19(3)16(22)8-10-20(4,23)17(14)19/h11,14-17,23H,5-10,12H2,1-4H3/b13-11+/t14-,15-,16-,17-,19+,20+/m0/s1 (3S,3aS,4R,7S,7aS)-7-bromo-3-[(E)-[(4S)-4-bromo-3,3-dimethylcyclohexylidene]methyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol 446.08 21637483 BXGC0022224 13-hydroxylupanine C15H24N2O2 JVYKIBAJVKEZSQ-YHQUGGNUSA-N O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)CCC2 InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1 264.18 73404 BXGC0022225 n.a C30H36O5 IDEMLXLPHDUUPG-URLMMPGGSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@H]1Oc2c(C(=O)[C@@H]1O)ccc(c2CC=C(C)C)O)C InChI=1S/C30H36O5/c1-17(2)7-10-20-15-22(16-21(26(20)32)11-8-18(3)4)29-28(34)27(33)24-13-14-25(31)23(30(24)35-29)12-9-19(5)6/h7-9,13-16,28-29,31-32,34H,10-12H2,1-6H3/t28-,29+/m0/s1 476.26 BXGC0022226 n.a C13H18O7 XHEKEYHCIIMZRR-WJTVCTBASA-N OC[C@@H]1O[C@H](Oc2ccc(cc2C)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C13H18O7/c1-6-4-7(15)2-3-8(6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m0/s1 286.11 BXGC0022227 n.a C16H17NO5 ICMXHARUBOJYFS-KSYCFECVSA-N O[C@H]1C=C[C@@]2([C@]3([C@H]1O)CCN2Cc1c3cc2OCOc2c1)O InChI=1S/C16H17NO5/c18-11-1-2-16(20)15(14(11)19)3-4-17(16)7-9-5-12-13(6-10(9)15)22-8-21-12/h1-2,5-6,11,14,18-20H,3-4,7-8H2/t11-,14-,15+,16-/m0/s1 303.11 BXGC0022228 Patchoulenone C15H22O JAWSHISYWRRQQQ-SPJRPDJQSA-N CC1=C2C(=O)[C@H]3C(C2(CC1)[C@H](C)CC3)(C)C InChI=1S/C15H22O/c1-9-7-8-15-10(2)5-6-11(14(15,3)4)13(16)12(9)15/h10-11H,5-8H2,1-4H3/t10-,11+,15?/m1/s1 218.17 11820688 BXGC0022229 Coptisine C19H14NO4 XYHOBCMEDLZUMP-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)CC[n+]2c1cc1ccc3c(c1c2)OCO3 InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 320.09 72322 50030257 CHEMBL362071 BXGC0022230 Sophocarpine C15H22N2O AAGFPTSOPGCENQ-QVHKTLOISA-N O=C1C=CC[C@H]2N1C[C@H]1CCCN3[C@H]1[C@H]2CCC3 InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13-,15-/m1/s1 246.17 11909289 BXGC0022231 Ursodiol C24H40O4 RUDATBOHQWOJDD-UZVSRGJWSA-N O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid 392.29 31401 DB01586 53721 CHEMBL1551 BXGC0022232 n.a C32H46O16 DYJYHQPMHVMJIS-WYXLLBPZSA-N OC[C@@H]1O[C@H](O[C@H]2C=C(C)[C@@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)CC(C)C)CO4)C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H46O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h7,11,13-16,18-26,28,33,35-40H,6,8-10H2,1-5H3/t13-,14+,15+,16-,18+,19-,20+,21-,22- 686.28 BXGC0022233 (21R)-29-Norhopane-3,22-dione C29H46O2 XKEAUZKIEWUJFX-SQPBHTPHSA-N CC(=O)[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C InChI=1S/C29H46O2/c1-18(30)19-10-14-26(4)20(19)11-16-28(6)22(26)8-9-23-27(5)15-13-24(31)25(2,3)21(27)12-17-29(23,28)7/h19-23H,8-17H2,1-7H3/t19-,20-,21-,22+,23+,26-,27-,28+,29+/m0/s1 (3R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3-acetyl-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 426.35 52914560 BXGC0022234 13-Pentacosanol C25H52O VQPXKBBANDVCGT-UHFFFAOYSA-N CCCCCCCCCCCCC(CCCCCCCCCCCC)O InChI=1S/C25H52O/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3 pentacosan-13-ol 368.4 14926689 BXGC0022235 n.a C13H20O3 SRKDJKQFLUBOPR-FRRDWIJNSA-N CO[C@@]1(C)[C@H](O)CC[C@]2(C1=CC(=O)CC2)C InChI=1S/C13H20O3/c1-12-6-4-9(14)8-10(12)13(2,16-3)11(15)5-7-12/h8,11,15H,4-7H2,1-3H3/t11-,12+,13-/m1/s1 224.14 BXGC0022236 Montbretol C20H26O3 XLUHSPYVUOVWRM-HXUWFJFHSA-N OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(C(C)C)c(c2)O)C InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,21,23H,6-8H2,1-5H3/t20-/m1/s1 (4aR)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one 314.19 3009284 CHEMBL469670 BXGC0022237 harpagide C15H24O10 XUWSHXDEJOOIND-CLIRKVFFSA-N OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12-,13+,14+,15-/m1/s1 (1S,4aS,5R,7S,7aR)-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol 364.14 44438955 50377910 CHEMBL430183 BXGC0022238 Polaramycin A C55H99N3O18 XIMUGTXGMOOAJL-TZFFEUMOSA-N OC1CC(O)CC(OC(=O)CC(=O)O)CC2CC(O)C(C(O2)(O)CC(O)C(C)CCC(O)C(C)C(O)CC(C(CC/C=C(\C(=O)OC(C(/C=C/C(C(C(C1)O)C)O)C)C(CCCCCCCCNC(=N)N)C)/C)C)O)O InChI=1S/C55H99N3O18/c1-31-16-14-17-35(5)53(72)75-51(33(3)15-12-10-8-9-11-13-22-58-54(56)57)34(4)19-21-43(62)36(6)45(64)25-39(60)23-38(59)24-40(74-50(70)29-49(68)69)26-41-27-47(66)52(71)55(73,76-41)30-48(67)32(2)18-20-42(61)37(7)46(65)28-44(31)63/h17,19,2 3-[[(12E,18Z)-15-[10-(diaminomethylideneamino)decan-2-yl]-5,7,9,11,23,25,27,31,33,34,35-undecahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-3-yl]oxy]-3-oxopropanoic acid 1089.69 5320654 BXGC0022239 128879-52-7 C26H28O7 KNDDWJXDRIODRW-OAHLLOKOSA-N COc1cc(O)c(c2c1c(=O)c(c(o2)c1ccc(cc1O)O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C26H28O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,27-29,31H,3,7,10H2,1-2,4-5H3/t15-/m1/s1 452.18 131676002 BXGC0022240 Oleanolic acid-28-O-beta-D-glucopyranoside C36H58O8 KMKFOIBUKYMVRJ-SKEABOEQSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(CC3C3=CCC4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-41H,9-19H2,1-7H3/t21?,22-,23?,24?,25+,26-,27+,28-,29+,33+,34-,35-,36+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 618.41 10416408 BXGC0022241 3-O-glucopyranosyl 3,23-dihydroxylup-20(29)-en-28-oic acid 28-O-rhamnopyranosyl-1-4-glucopyranosyl-1-6-glucopyranoside C54H88O23 SAJIUZSFTKLJCY-HHOKGBSBSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CCC([C@@]5(C)CO)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@ InChI=1S/C54H88O23/c1-22(2)24-10-15-54(49(69)77-48-42(67)38(63)35(60)28(74-48)20-70-45-43(68)39(64)44(27(19-56)73-45)76-46-40(65)36(61)33(58)23(3)71-46)17-16-52(6)25(32(24)54)8-9-30-50(4)13-12-31(51(5,21-57)29(50)11-14-53(30,52)7)75-47-41(66)37(62)34(59)2 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetr 1104.57 101778160 BXGC0022242 apiopaeonoside C20H28O12 IRLNKOAURQPXIQ-UHFFFAOYSA-N COc1ccc(c(c1)OC1OC(COC2OCC(C2O)(O)CO)C(C(C1O)O)O)C(=O)C InChI=1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3 1-[2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone 460.16 127509 BXGC0022243 Jatrophenone C22H30O4 XSEUJTRCOWEKGS-KJIVZFOASA-N CC(=O)O[C@H]1[C@H](C)C[C@H]2/C/1=C\[C@H](C)C(=O)C[C@H](/C=C\[C@H](C2=O)C)C(=C)C InChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7-,19-9+/t13-,14+,15-,17+,18+,22+/m1/s1 [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate 358.21 101248964 BXGC0022244 NCIOpen2_006874 C16H14O3 GUNGQVJAKLIYDG-UHFFFAOYSA-N COc1ccc(c(c1)O)C(=O)C=Cc1ccccc1 InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3 1-(2-hydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one 254.09 265720 BXGC0022245 n.a C19H30O3 FYUKPQHYILWIKD-DKKFBQAASA-N COC(=O)[C@@]1(C)CCC[C@]2([C@@H]1CCC(=C)[C@@H]2CCC(=O)C)C InChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3/t15-,16-,18+,19-/m0/s1 306.22 BXGC0022246 sedinine C17H25NO2 OLFGPECRQXQUAG-UHFFFAOYSA-N OC(c1ccccc1)CC1CC=CC(N1C)CC(O)C InChI=1S/C17H25NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,13,15-17,19-20H,10-12H2,1-2H3 1-[2-(2-hydroxy-2-phenylethyl)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]propan-2-ol 275.19 433994 BXGC0022247 Viridiflorine C15H27NO4 BWQSLRZZOVFVHJ-ABHRYQDASA-N CC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13-,15-/m0/s1 [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 285.19 6453144 BXGC0022248 kelampayoside A C20H30O13 CKGKQISENBKOCA-FHXQZXMCSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol 478.17 10552637 CHEMBL1923077 BXGC0022249 n.a C30H50O HUNLTIZKNQDZEI-DVYRRUIFSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24-,25+,26+,27-,28+,29-,30+/m1/s1 426.39 BXGC0022250 n.a C15H20Br2O2 ZFUYDSOHVJVQNB-WQLAFUMASA-N CC[C@@H]([C@H]1CC=CC[C@H]2[C@@H](O1)C[C@@H](O2)C=C=CBr)Br InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5-,11+,12+,13-,14+,15+/m1/s1 389.98 BXGC0022251 3beta-[(6-O-Methyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranuronosyl)oxy]-oleana-12-ene-28-oic acid 28-beta-D-glucopyranosyl ester C49H78O19 FBNHNCMZFHURCE-JYXBHEQSSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-34(57)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-36(59)37(35(58)38(67-42)39(60)62-8)66-40-33(56)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,5 970.51 52945763 CHEMBL1288838 BXGC0022252 n.a C30H48O4 POJYSSSXGYNOQX-SYPAPWPCSA-N O=C1CC[C@]2([C@@](C1)(O)[C@H](OC(=O)C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C InChI=1S/C30H48O4/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-16-27(34-21(5)31)30(33)17-22(32)12-15-29(30,7)26(23)13-14-28(24,25)6/h18,20,23-27,33H,3,8-17H2,1-2,4-7H3/t20-,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1 472.36 BXGC0022253 myristinin B C33H40O7 JGXZVDAPLSTBGZ-VAVYLYDRSA-N CCCCCCCCCCCC(=O)c1c(O)cc(c(c1O)[C@@H]1C[C@@H](Oc2c1ccc(c2)O)c1ccc(cc1)O)O InChI=1S/C33H40O7/c1-2-3-4-5-6-7-8-9-10-11-26(36)32-28(38)20-27(37)31(33(32)39)25-19-29(21-12-14-22(34)15-13-21)40-30-18-23(35)16-17-24(25)30/h12-18,20,25,29,34-35,37-39H,2-11,19H2,1H3/t25-,29-/m1/s1 1-[2,4,6-trihydroxy-3-[(2R,4R)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one 548.28 497361 BXGC0022254 Cubebin C20H20O6 DIYWRNLYKJKHAM-VKWYCSODSA-N OC1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20?/m0/s1 (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol 356.13 14137603 CHEMBL3752996 BXGC0022255 Cuscohygrine C13H24N2O ZEBIACKKLGVLFZ-VXGBXAGGSA-N O=C(C[C@H]1CCCN1C)C[C@H]1CCCN1C InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1 1,3-bis[(2R)-1-methylpyrrolidin-2-yl]propan-2-one 224.19 11816962 BXGC0022256 n.a C22H32O3 XRTDHDWIOLZLAW-ZSHOEHSCSA-N CC(=O)O[C@@H]1C/C(=C/C[C@@H]2[C@](C/C=C(/C1)\C)(C)C(=O)C[C@@H]2C(=C)C)/C InChI=1S/C22H32O3/c1-14(2)19-13-21(24)22(6)10-9-16(4)12-18(25-17(5)23)11-15(3)7-8-20(19)22/h7,9,18-20H,1,8,10-13H2,2-6H3/b15-7+,16-9+/t18-,19-,20+,22-/m1/s1 344.24 BXGC0022257 (+)-.beta.-Funebrene C15H24 DYLPEFGBWGEFBB-HCHQLJBOSA-N C=C1CC[C@]23CC1C(C)(C)[C@@H]2CC[C@H]3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12?,13+,15-/m1/s1 204.19 91750491 BXGC0022258 Taxumairol B C28H40O12 WJMBBODKITXTJA-CDGZCQTISA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(OC4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)O)C)O InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)24(40-16(5)32)22-26(8,18(33)9-19(38-14(3)30)27(22)11-36-27)23(34)21(39-15(4)31)20(12)25(28,6)7/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19-,21+,22-,23-,24-,26+,27-,28+/m0/s1 568.25 5321726 BXGC0022259 3-Hydroxy-4-methoxybenzaldehydethiosemicarbazone C9H11N3O2S ARINKVDYBABITQ-WZUFQYTHSA-N COc1ccc(cc1O)/C=N\NC(=N)S InChI=1S/C9H11N3O2S/c1-14-8-3-2-6(4-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)/b11-5- [(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea 225.06 5395837 BXGC0022260 n.a C20H26O4 GBOFJSAGWGKOPP-VNNQNFERSA-N O[C@@H](c1ccoc1)C[C@@]1(C)[C@H](C)CC[C@@]23[C@@H]1CCC=C3C(=O)CO2 InChI=1S/C20H26O4/c1-13-6-8-20-15(17(22)12-24-20)4-3-5-18(20)19(13,2)10-16(21)14-7-9-23-11-14/h4,7,9,11,13,16,18,21H,3,5-6,8,10,12H2,1-2H3/t13-,16-,18-,19+,20-/m1/s1 330.18 BXGC0022261 n.a C47H76O20 AVFGSBTWBYOBPD-DVZCPYJNSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O20/c1-19(17-61-42-39(57)37(55)34(52)29(16-48)63-42)9-12-47(59)20(2)32-28(67-47)15-27-25-8-7-23-13-24(50)14-31(46(23,6)26(25)10-11-45(27,32)5)65-44-41(38(56)35(53)30(64-44)18-60-22(4)49)66-43-40(58)36(54)33(51)21(3)62-43/h7,19-21,24-44,48,5 960.49 BXGC0022262 Uscharidin C29H38O9 YOCULAYFPPWLRI-OLEQQPCLSA-N O=C[C@]12C[C@H]3O[C@@]4(O)C(=O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1 530.25 441874 CHEMBL449207 BXGC0022263 5,7,3',4'-Tetrahydroxyflavone-3-yl 2-O-[4-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-alpha-L-rhamnopyranosyl]-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C43H48O23 LPFBOGGFSMIWEO-NHKIKYQASA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)ccc1O InChI=1S/C43H48O23/c1-15-29(50)32(53)35(56)41(60-15)59-14-26-30(51)33(54)40(66-42-36(57)34(55)37(16(2)61-42)64-27(49)9-5-17-4-7-21(46)24(10-17)58-3)43(63-26)65-39-31(52)28-23(48)12-19(44)13-25(28)62-38(39)18-6-8-20(45)22(47)11-18/h4-13,15-16,26,29-30,32-3 [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyp 932.26 101781226 BXGC0022264 Taxumairone A C26H32O8 HSXMZIXLJMFTAI-ZHOXQBMUSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)C)/C=C/3\C[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)C=CC3=O InChI=1S/C26H32O8/c1-13-20(32-14(2)27)11-18-21(33-15(3)28)10-17-12-26(7,9-8-19(17)30)24(31)23(34-16(4)29)22(13)25(18,5)6/h8-10,18,20-21,23H,11-12H2,1-7H3/b17-10+/t18-,20-,21-,23+,26+/m0/s1 472.21 10027779 BXGC0022265 vertilecanin C C16H14N2O4 UPLYPPTXIATHCS-UHFFFAOYSA-N COC(=O)CNC(=O)c1ccc(cn1)C(=O)c1ccccc1 InChI=1S/C16H14N2O4/c1-22-14(19)10-18-16(21)13-8-7-12(9-17-13)15(20)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,21) methyl 2-[(5-benzoylpyridine-2-carbonyl)amino]acetate 298.1 10542078 CHEMBL460236 BXGC0022266 Macrocalin B C20H26O6 GSRZMSWBSLHHAD-IFKNWNSRSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@]4(C1=O)[C@@H]2O[C@@H]1[C@@]23CCCC([C@H]2[C@@H]([C@]4(O)O1)O)(C)C)O InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)14(23)20(24)19(11,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1 362.17 44445771 CHEMBL401208 BXGC0022267 Lespeflorin B1 C25H28O5 YELBDRXMPXVGQT-LOSJGSFVSA-N CC(=CCc1cc2c(cc1O)O[C@@H]([C@H](C2=O)O)c1ccc(c(c1)CC=C(C)C)O)C InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18(9-10-20(16)26)25-24(29)23(28)19-12-17(8-6-15(3)4)21(27)13-22(19)30-25/h5-6,9-13,24-27,29H,7-8H2,1-4H3/t24-,25+/m0/s1 (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 408.19 25243246 CHEMBL561905 BXGC0022268 [(3R)-5-Methoxy-2,2,8-Trimethyl-6-Oxo-3,4-Dihydropyrano[3,2-G]Chromen-3-Yl] (Z)-2-Methylbut-2-Enoate C21H24O6 QNOQNIIIQHXDAV-CGICMKJESA-N C/C=C(\C(=O)O[C@@H]1Cc2c(OC1(C)C)cc1c(c2OC)c(=O)cc(o1)C)/C InChI=1S/C21H24O6/c1-7-11(2)20(23)26-17-9-13-15(27-21(17,4)5)10-16-18(19(13)24-6)14(22)8-12(3)25-16/h7-8,10,17H,9H2,1-6H3/b11-7-/t17-/m1/s1 [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate 372.16 10904780 CHEMBL458524 BXGC0022269 ANNOSQUAMOSIN D C21H34O4 WIWQJTOJXFFLJC-MZLRYNDKSA-N OC[C@]1(OC(=O)C)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(O)CCC1)C InChI=1S/C21H34O4/c1-14(23)25-21(13-22)12-20-10-7-16-18(2,8-4-9-19(16,3)24)17(20)6-5-15(21)11-20/h15-17,22,24H,4-13H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-/m1/s1 350.25 11759899 CHEMBL507436 BXGC0022270 n.a C31H50O4 RPJIXRJZUKTUGC-JHMAFAHISA-N C[C@@H](CCC[C@H](CCCC(C)C)C)CCC/C(=C/Cc1cc(OC(=O)C)cc(c1OC(=O)C)C)/C InChI=1S/C31H50O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-21-30(34-27(7)32)20-26(6)31(29)35-28(8)33/h18,20-24H,9-17,19H2,1-8H3/b25-18+/t23-,24-/m0/s1 486.37 BXGC0022271 Calamusin A C15H22O4 WTUUXOKSFWSVCT-YGDJUROISA-N O=C1CC[C@H]([C@]2([C@H]([C@@H]1C)C(=O)C(=C2)C(O)(C)C)O)C InChI=1S/C15H22O4/c1-8-5-6-11(16)9(2)12-13(17)10(14(3,4)18)7-15(8,12)19/h7-9,12,18-19H,5-6H2,1-4H3/t8-,9-,12-,15-/m1/s1 (3aS,4R,8S,8aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,6,8,8a-tetrahydro-4H-azulene-1,7-dione 266.15 60156050 CHEMBL2063009 BXGC0022272 7,13-Dideacetyl-9,10-didebenzoyltaxchinin C C29H38O10 ULZWCGMUIFQZOD-KIDMXVSKSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@@]2(C[C@@H](C(=C2[C@H]([C@@H]1O)O)C)O)C(O)(C)C)C)O InChI=1S/C29H38O10/c1-14-17(31)12-28(26(3,4)36)20(14)21(33)23(34)27(5)18(32)11-19-29(13-37-19,39-15(2)30)22(27)24(28)38-25(35)16-9-7-6-8-10-16/h6-10,17-19,21-24,31-34,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,23-,24-,27+,28-,29-/m0/s1 546.25 101670843 BXGC0022273 4-Methylabyssinone V C26H30O5 JHEBMTRMMJXPTM-QHCPKHFHSA-N COc1c(CC=C(C)C)cc(cc1CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C26H30O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-7,10-13,23,27-28H,8-9,14H2,1-5H3/t23-/m0/s1 (2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 422.21 6548074 50241796 CHEMBL470249 BXGC0022274 Balanophotannin D C28H24O16 URJGURKNABRVCH-ATYMIDRYSA-N O=C(O[C@@H]1O[C@H](COC(=O)[C@H]2CC(=O)c3c2c2c(O)c(O)c(cc2c(=O)o3)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C28H24O16/c29-12-3-1-9(5-13(12)30)2-4-17(33)43-28-24(38)23(37)21(35)16(42-28)8-41-26(39)11-7-15(32)25-19(11)18-10(27(40)44-25)6-14(31)20(34)22(18)36/h1-6,11,16,21,23-24,28-31,34-38H,7-8H2/b4-2+/t11-,16+,21+,23-,24+,28-/m0/s1 [(2R,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate 616.11 24862008 CHEMBL506571 BXGC0022275 n.a C23H38O3 NHRGVCNVNSXKEO-YZKULWDZSA-N OC[C@]1(C)CCC[C@H]2C1=CC[C@@H]1[C@]2(C)CC[C@](C1)(C)[C@@H]1COC(O1)(C)C InChI=1S/C23H38O3/c1-20(2)25-14-19(26-20)21(3)11-12-23(5)16(13-21)8-9-17-18(23)7-6-10-22(17,4)15-24/h9,16,18-19,24H,6-8,10-15H2,1-5H3/t16-,18-,19-,21-,22-,23-/m0/s1 362.28 BXGC0022276 1-Isothiocyanato-4-[(R)-Methylsulfinyl]Butane C6H11NOS2 SUVMJBTUFCVSAD-SNVBAGLBSA-N S=C=NCCCC[S@](=O)C InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1 1-isothiocyanato-4-[(R)-methylsulfinyl]butane 177.03 9577379 CHEMBL128136 BXGC0022277 Brevifolincarboxylic acid C13H8O8 JFJWMFPFMLRLMI-GSVOUGTGSA-N OC(=O)[C@@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)/t3-/m1/s1 (1R)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid 292.02 102004656 BXGC0022278 n.a C15H22O7 LEUVSJRLKRPZQN-UXXRCYHCSA-N OCCCc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H22O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,1-2,7-8H2/t11-,12-,13+,14-,15-/m1/s1 314.14 BXGC0022279 4-Hydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxo-9H-xanthene-1-carboxylic acid methyl ester C18H16O7 HPYOCWDHQYRQLJ-UHFFFAOYSA-N OCCc1cc(OC)c2c(c1)oc1c(c2=O)c(ccc1O)C(=O)OC InChI=1S/C18H16O7/c1-23-12-7-9(5-6-19)8-13-15(12)16(21)14-10(18(22)24-2)3-4-11(20)17(14)25-13/h3-4,7-8,19-20H,5-6H2,1-2H3 methyl 4-hydroxy-6-(2-hydroxyethyl)-8-methoxy-9-oxoxanthene-1-carboxylate 344.09 71726159 BXGC0022280 n.a C30H24O6 RZEWBLKZBGFDET-UHFFFAOYSA-N COc1cc(cc2c1c1ccc(cc1CC2)O)Oc1c(O)cc(c2c1ccc1c2ccc(c1)O)OC InChI=1S/C30H24O6/c1-34-26-14-21(13-18-4-3-16-11-19(31)6-9-22(16)28(18)26)36-30-24-8-5-17-12-20(32)7-10-23(17)29(24)27(35-2)15-25(30)33/h5-15,31-33H,3-4H2,1-2H3 480.16 BXGC0022281 Ardisianoside C C47H78O16 HERCSTJVHFDRGB-JTWYRERBSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H78O16/c1-22-30(50)33(53)36(56)39(59-22)63-37-34(54)31(51)23(19-48)60-40(37)61-24-20-57-38(35(55)32(24)52)62-29-11-12-43(6)25(42(29,4)5)9-13-44(7)26(43)10-14-47-27-17-41(2,3)15-16-46(27,21-58-47)28(49)18-45(44,47)8/h22-40,48-56H,9-21H2,1-8H3/t 898.53 16109780 CHEMBL268687 BXGC0022282 Quercetin 7,4'-diglucoside C27H30O17 QZXHFNCQMMUANB-PGKIHVCZSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)C([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14?,15?,17-,18-,20+,21+,23?,24?,26-,27-/m1/s1 3,5-dihydroxy-2-[3-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 626.15 44259248 BXGC0022283 n.a C45H72O18 BHGJAYRDOPBBLT-TZHBTPGTSA-N OC[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C InChI=1S/C45H72O18/c1-19-30-27(63-45(19)12-7-21(15-46)18-56-45)14-26-24-6-5-22-13-23(8-10-43(22,3)25(24)9-11-44(26,30)4)58-42-39(62-40-36(54)34(52)31(49)20(2)57-40)38(33(51)29(17-48)60-42)61-41-37(55)35(53)32(50)28(16-47)59-41/h5,19-21,23-42,46-55H,6-18H2 900.47 BXGC0022284 Shanzhiside C16H24O11 YSIFYNVXJOGADM-ADPNGGKWSA-N OC[C@H]1O[C@@H](OC2OC=C([C@H]3[C@@H]2[C@](C)(O)CC3O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6?,7-,8-,9+,10-,11+,12-,14?,15+,16-/m1/s1 (4aR,7R,7aR)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 392.13 11968937 BXGC0022285 Argentine C23H26N4O3 AILDTIZEPVHXBF-UHFFFAOYSA-N O=C(N1CC2CC(C1)c1n(C2)c(=O)ccc1)N1CC2CC(C1)c1n(C2)c(=O)ccc1 InChI=1S/C23H26N4O3/c28-21-5-1-3-19-17-7-15(11-26(19)21)9-24(13-17)23(30)25-10-16-8-18(14-25)20-4-2-6-22(29)27(20)12-16/h1-6,15-18H,7-14H2 406.2 4486244 BXGC0022286 10-O-Methylprotosappanin B C17H18O6 MPBIWBGTEYMVRN-UHFFFAOYSA-N OCC1(O)COc2cc(O)ccc2c2c(C1)cc(OC)c(c2)O InChI=1S/C17H18O6/c1-22-16-4-10-7-17(21,8-18)9-23-15-5-11(19)2-3-12(15)13(10)6-14(16)20/h2-6,18-21H,7-9H2,1H3 318.11 5319768 BXGC0022287 Elemanolide C20H24O6 LTXDJOCJYDKONK-JJSQXJCYSA-N C/C=C(/C(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)C(=C)C(=O)O)\C InChI=1S/C20H24O6/c1-7-10(3)18(23)25-13-9-20(6,8-2)15(12(5)17(21)22)16-14(13)11(4)19(24)26-16/h7-8,13-16H,2,4-5,9H2,1,3,6H3,(H,21,22)/b10-7+/t13-,14-,15-,16+,20-/m1/s1 360.16 13895543 BXGC0022288 (1R)-(+)-Nopinone C9H14O XZFDKWMYCUEKSS-BQBZGAKWSA-N O=C1CC[C@H]2C[C@@H]1C2(C)C InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1 (1S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-4-one 138.1 10313167 CHEMBL3782017 BXGC0022289 bryonolic acid C30H48O3 BHVJSLPLFOAMEV-FPLINDMSSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1 (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid 456.36 472768 CHEMBL482596 BXGC0022290 n.a C21H36O10 NOLFJMLEEXBWCV-BQQBMWLUSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O[C@@](CCC=C(C)C)(C=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-28-19-17(26)14(23)12(9-22)29-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19+,20-,21+/m0/s1 448.23 BXGC0022291 nezukol C20H34O IYDAPILQPCDHTO-HHUCQEJWSA-N C=C[C@@]1(C)CC[C@H]2[C@@](C1)(O)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19-,20+/m0/s1 (4aS,4bR,7S,8aR,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol 290.26 13969544 BXGC0022292 3,22-dihydroxy-20(30)-taraxastane-28,13-olide C30H46O4 QYROTRGSZYKHDK-WVDNJEOKSA-N C=C1C[C@H](O)[C@@]23[C@@H]([C@@H]1C)[C@]1(CC[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC3=O InChI=1S/C30H46O4/c1-17-16-22(32)29-15-14-28(7)27(6)12-8-19-25(3,4)21(31)10-11-26(19,5)20(27)9-13-30(28,34-24(29)33)23(29)18(17)2/h18-23,31-32H,1,8-16H2,2-7H3/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29-,30+/m1/s1 470.34 16081995 BXGC0022293 n.a C15H21Br3O3 CDMXKYNWXHLAQK-UFTVCZMYSA-N CC[C@H]([C@H]1C[C@@H]([C@@H](O1)C[C@H]1O[C@H](C[C@H]1O)[C@@H](C#C)Br)Br)Br InChI=1S/C15H21Br3O3/c1-3-8(16)12-5-10(18)14(20-12)7-15-11(19)6-13(21-15)9(17)4-2/h2,8-15,19H,3,5-7H2,1H3/t8-,9-,10+,11-,12-,13-,14+,15-/m1/s1 (2R,3R,5R)-2-[[(2S,3S,5R)-3-bromo-5-[(1R)-1-bromopropyl]oxolan-2-yl]methyl]-5-[(1R)-1-bromoprop-2-ynyl]oxolan-3-ol 485.9 14412604 BXGC0022294 coumaryl acetate C11H12O3 UUEPXFWSBUIUAZ-NSCUHMNNSA-N CC(=O)OC/C=C/c1ccc(cc1)O InChI=1S/C11H12O3/c1-9(12)14-8-2-3-10-4-6-11(13)7-5-10/h2-7,13H,8H2,1H3/b3-2+ [(E)-3-(4-hydroxyphenyl)prop-2-enyl] acetate 192.08 14320459 CHEMBL111715 BXGC0022295 Arillatose E C28H40O18 OQTJNHGLZCWZCL-OEYWCBMQSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H40O18/c1-40-15-6-12(2-4-13(15)33)3-5-19(35)43-26-22(37)17(9-30)45-28(26,11-32)46-20-7-14(34)25(18(10-31)41-20)44-27-24(39)23(38)21(36)16(8-29)42-27/h2-6,14,16-18,20-27,29-34,36-39H,7-11H2,1H3/b5-3+/t14-,16-,17-,18-,20+,21-,22-,23+,24-,25+,26+ [(2S,3S,4R,5R)-4-hydroxy-2-[(2S,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 664.22 6325728 BXGC0022296 Scopoline C8H13NO2 MEGPURSNXMUDAE-UHFFFAOYSA-N CN1C2CC3CC1C(C2O)O3 InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3 155.09 261184 CHEMBL1394721 BXGC0022297 TACCALONOLIDE N C32H42O11 SUJYKRDHFVJLFT-CADLGUROSA-N CC(=O)O[C@H]1C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H]1[C@H](C)C=C4[C@]([C@H]1[C@@H]3O)(C)[C@](C)(O)C(=O)O4)[C@@H](O)C(=O)[C@@H]1[C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C1 InChI=1S/C32H42O11/c1-11-8-18-31(6,32(7,39)28(38)43-18)22-20(11)30(5)17(40-12(2)33)10-14-19(21(30)25(22)37)24(36)23(35)15-9-16-26(42-16)27(29(14,15)4)41-13(3)34/h8,11,14-17,19-22,24-27,36-37,39H,9-10H2,1-7H3/t11-,14+,15-,16+,17+,19-,20+,21-,22-,24-,25-,26 602.27 101259326 BXGC0022298 n.a C25H33NO3 AVGVCMDFODSDCK-UHFFFAOYSA-N O=C(N1CCCCC1)C=CC=CCCCCCCC=Cc1ccc2c(c1)OCO2 InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2 395.25 BXGC0022299 n.a C33H34N2O10 RANXPERGLCULGS-CXDXLJMYSA-N COc1cc(cc(c1OC)OC)[C@@H]1[C@H]([C@H]([C@@H]1C(=O)N1CCC=CC1=O)c1cc(OC)c2c(c1)OCO2)C(=O)N1CCC=CC1=O InChI=1S/C33H34N2O10/c1-40-20-13-18(14-21(41-2)30(20)43-4)26-28(32(38)34-11-7-5-9-24(34)36)27(29(26)33(39)35-12-8-6-10-25(35)37)19-15-22(42-3)31-23(16-19)44-17-45-31/h5-6,9-10,13-16,26-29H,7-8,11-12,17H2,1-4H3/t26-,27-,28-,29-/m1/s1 618.22 BXGC0022300 n.a C31H41NO12 HFCUWUYQYUCSKE-TUNATTASSA-N CN(CCc1ccc(cc1)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](COC(=O)/C=C\c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O)O)C InChI=1S/C31H41NO12/c1-17-24(35)29(28(39)31(41-17)42-21-11-6-19(7-12-21)14-15-32(2)3)44-30-27(38)26(37)25(36)22(43-30)16-40-23(34)13-8-18-4-9-20(33)10-5-18/h4-13,17,22,24-31,33,35-39H,14-16H2,1-3H3/b13-8-/t17-,22-,24+,25+,26-,27-,28-,29+,30-,31+/m1/s1 619.26 BXGC0022301 Aristolochic Acid C C16H9NO7 NBFGYDJKTHENDP-UHFFFAOYSA-N Oc1ccc2c(c1)c1c3OCOc3cc(c1c(c2)N(=O)=O)C(=O)O InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20) 10-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 327.04 165274 50306858 CHEMBL603494 BXGC0022302 Bicyclo[3.1.1]heptan-2-one C7H10O PMAXNHPFNDQMAO-UHFFFAOYSA-N O=C1CCC2CC1C2 InChI=1S/C7H10O/c8-7-2-1-5-3-6(7)4-5/h5-6H,1-4H2 bicyclo[3.1.1]heptan-4-one 110.07 548958 BXGC0022303 Ginsenoside Re C48H82O18 PWAOOJDMFUQOKB-QPVHKFARSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H](C2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro 946.55 118701265 BXGC0022304 n.a C15H14O4 NZKNGRUDKDLOEK-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)cc(cc1CC2)O InChI=1S/C15H14O4/c1-19-13-7-11(17)5-9-3-2-8-4-10(16)6-12(18)14(8)15(9)13/h4-7,16-18H,2-3H2,1H3 258.09 BXGC0022305 n.a C20H28O7 QQHDMRQEBBKJIQ-LYLQSLJVSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]2([C@](C1)(O)[C@@H](C)[C@@H]([C@@H]3O)O)C)C)O)C InChI=1S/C20H28O7/c1-8-5-11(21)17(25)18(3)10(8)6-12-19(4)16(18)15(24)14(23)9(2)20(19,26)7-13(22)27-12/h5,9-10,12,14-17,23-26H,6-7H2,1-4H3/t9-,10-,12+,14-,15-,16+,17+,18-,19+,20+/m0/s1 380.18 46878938 CHEMBL1079670 BXGC0022306 gambogic acid C38H44O8 GEZHEQNLKAOMCA-PLUQQRNKSA-N CC(=CCc1c2O[C@]34C5(C/C=C(\C(=O)O)/C)OC(C4CC(C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23?,27?,36-,37?,38- 628.3 5281632 BXGC0022307 Phorbol 12,13-Dibutyrate C28H40O8 BQJRUJTZSGYBEZ-YVQNUNKESA-N CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 504.27 37783 CHEMBL27768 BXGC0022308 6,8-Diprenylorobo C25H26O6 OAUIRSVJXOFAOO-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C InChI=1S/C25H26O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-12,26-29H,8-9H2,1-4H3 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one 422.17 21148065 50442401 CHEMBL2442947 BXGC0022309 (2S)-3',5,7-Trihydroxyflavanone C15H12O5 NJWJQMLMBXIOJW-ZDUSSCGKSA-N Oc1cccc(c1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C15H12O5/c16-9-3-1-2-8(4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 (2S)-5,7-dihydroxy-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one 272.07 101127222 BXGC0022310 Sesamin C20H18O6 PEYUIKBAABKQKQ-AFHBHXEDSA-N C1Oc2c(O1)cc(cc2)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole 354.11 72307 CHEMBL252915 BXGC0022311 n.a C27H39NO3 CLEXYFLHGFJONT-BVGOYMGFSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@@]4(CC[C@@H]32)O[C@@H]2[C@@H]([C@H]4C)NC[C@H](C2)C)C1)C InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,23+,24+,26-,27+/m0/s1 425.29 BXGC0022312 (5aR)-6-Hydroxy-5,6beta-ethano-5,5aalpha,6,12-tetrahydroindolo[2,1-b]quinazoline-12,14-dione C17H12N2O3 DMWBWCODLSCGLM-IAGOWNOFSA-N O=C1C[C@@]2([C@@H]3N1c1ccccc1C(=O)N3c1c2cccc1)O InChI=1S/C17H12N2O3/c20-14-9-17(22)11-6-2-4-8-13(11)19-15(21)10-5-1-3-7-12(10)18(14)16(17)19/h1-8,16,22H,9H2/t16-,17-/m1/s1 292.08 60156156 CHEMBL2063176 BXGC0022313 (+)-Galwesine C19H23NO6 DEWDTESPUJQKRF-MPTZMVSHSA-N CO[C@@H]1[C@H]2OC(=O)c3c([C@H]2[C@H]2[C@@]4([C@H]1O4)CCN2C)cc(c(c3)OC)OC InChI=1S/C19H23NO6/c1-20-6-5-19-16(20)13-9-7-11(22-2)12(23-3)8-10(9)18(21)25-14(13)15(24-4)17(19)26-19/h7-8,13-17H,5-6H2,1-4H3/t13-,14+,15-,16+,17+,19-/m1/s1 361.15 101927638 BXGC0022314 n.a C34H52O8 IYVSJWVKULZCHM-CTXFORJVSA-N CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@@H](C(OC)(C)C)O InChI=1S/C34H52O8/c1-18(35)41-26-16-24-30(2,3)25(37)13-14-32(24,6)27-21(36)17-33(7)20(11-12-23(33)34(26,27)8)19-15-22(42-29(19)39-9)28(38)31(4,5)40-10/h12-14,19-22,24,26-29,36,38H,11,15-17H2,1-10H3/t19-,20-,21+,22-,24-,26+,27+,28-,29+,32-,33-,34+/m0/s1 588.37 BXGC0022315 9-Hydroxy-2,2-Dimethyl-3,4-Dihydrobenzo[G]Chromene-5,10-Dione C15H14O4 MYROJYNCTNKRCD-UHFFFAOYSA-N O=C1C2=C(OC(CC2)(C)C)C(=O)c2c1cccc2O InChI=1S/C15H14O4/c1-15(2)7-6-9-12(17)8-4-3-5-10(16)11(8)13(18)14(9)19-15/h3-5,16H,6-7H2,1-2H3 9-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione 258.09 5320006 CHEMBL2036874 BXGC0022316 Morelloflavone C30H20O11 GFWPWSNIXRDQJC-LMSSTIIKSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)O InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 556.1 5464454 CHEMBL1215433 BXGC0022317 neoadenostylone C20H24O4 ZGPJMFUBGMSEDV-OLQHVUIGSA-N C/C=C(\C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H]([C@@]12C)C)/C InChI=1S/C20H24O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,9-10,13,18H,7-8H2,1-5H3/b11-6-/t13-,18+,20+/m0/s1 [(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 328.17 6442373 BXGC0022318 divaricataester C C20H26O10 JBZOSIMGQSCTJQ-CTXHMNPMSA-N CCOC(=O)CCc1cc2ccoc2c(c1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC InChI=1S/C20H26O10/c1-3-27-13(22)5-4-10-8-11-6-7-28-17(11)19(26-2)18(10)30-20-16(25)15(24)14(23)12(9-21)29-20/h6-8,12,14-16,20-21,23-25H,3-5,9H2,1-2H3/t12-,14-,15+,16-,20+/m1/s1 ethyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate 426.15 101866716 BXGC0022319 Piperitylhonokiol C28H34O2 YOVASQUIMPDASA-UHFFFAOYSA-N C=CCc1cc(C2C=C(C)CCC2C(C)C)c(c(c1)c1ccc(c(c1)CC=C)O)O InChI=1S/C28H34O2/c1-6-8-20-15-24(21-11-13-27(29)22(17-21)9-7-2)28(30)26(16-20)25-14-19(5)10-12-23(25)18(3)4/h6-7,11,13-18,23,25,29-30H,1-2,8-10,12H2,3-5H3 2-(4-hydroxy-3-prop-2-enylphenyl)-6-(3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)-4-prop-2-enylphenol 402.26 5320619 BXGC0022320 4'-[(2-O-Acetyl-6-O-cinnamoyl-beta-D-glucopyranosyl)oxy]-2',3',4-trihydroxychalcone C32H30O12 SBEYXFRVWXXGPA-KHVJMIKNSA-N CC(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)/C=C/c1ccccc1)Oc1ccc(c(c1O)O)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C32H30O12/c1-18(33)42-31-30(40)29(39)25(17-41-26(36)16-10-19-5-3-2-4-6-19)44-32(31)43-24-15-13-22(27(37)28(24)38)23(35)14-9-20-7-11-21(34)12-8-20/h2-16,25,29-32,34,37-40H,17H2,1H3/b14-9+,16-10+/t25-,29-,30+,31-,32-/m1/s1 [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate 606.17 10579559 CHEMBL463197 BXGC0022321 Squalane C30H62 PRAKJMSDJKAYCZ-UHFFFAOYSA-N CC(CCCC(CCCC(C)C)C)CCCCC(CCCC(CCCC(C)C)C)C InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3 2,6,10,15,19,23-hexamethyltetracosane 422.49 8089 CHEMBL1552157 BXGC0022322 Triptofordin A C31H36O6 KHJAZXFTLKRBGR-CBNDULGDSA-N O=C(OC1CC2CC3([C@@]1(C)[C@H](CCC3(C)O)OC(=O)c1ccccc1)OC2(C)C)/C=C/c1ccccc1 InChI=1S/C31H36O6/c1-28(2)23-19-25(35-26(32)16-15-21-11-7-5-8-12-21)30(4)24(36-27(33)22-13-9-6-10-14-22)17-18-29(3,34)31(30,20-23)37-28/h5-16,23-25,34H,17-20H2,1-4H3/b16-15+/t23?,24-,25?,29?,30-,31?/m0/s1 504.25 5322124 BXGC0022323 (E)-3-[(1R,4S,7R,7Ar)-1-Hydroxy-3,7-Dimethyl-2,4,5,6,7,7A-Hexahydro-1H-Inden-4-Yl]-2-Methylprop-2-Enoic Acid C15H22O3 XJNQXTISSHEQKD-UNXUOHHUSA-N C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(/C(=O)O)\C InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1 (E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid 250.16 6537505 CHEMBL1565922 BXGC0022324 Quercetin 5-glucoside C21H20O12 QJTYCCFDQWFJHU-HMGRVEAOSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-12-5-8(23)4-11-14(12)16(27)18(29)20(31-11)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 52946987 CHEMBL1255591 BXGC0022325 7-isovaleroylcycloepiatalantin C31H36O9 XCCVRHOIHNXBNH-BCOHAVPCSA-N CC(CC(=O)O[C@@H]1C(=O)C23C(=O)C=C[C@@]3([C@@H]3[C@]1(C)[C@@]14O[C@@H]1C(=O)O[C@H]([C@@]4(CC3)C)c1cocc1)COC2(C)C)C InChI=1S/C31H36O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,22-24H,7,10,13,15H2,1-6H3/t18-,22-,23+,24+,27-,28-,29-,30?,31+/m0/s1 552.24 101135531 BXGC0022326 3-O-Methylviolanone C18H18O6 IFIRIIBDWLSFFH-CYBMUJFWSA-N COc1c(ccc(c1OC)OC)[C@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8,13,19H,9H2,1-3H3/t13-/m1/s1 (3S)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one 330.11 10019512 BXGC0022327 n.a C6H10OS2 UALJWNWDDJRJTL-LVCFMKKZSA-N C=CC[S@@](=O)S/C=C\C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3-/t9-/m0/s1 162.02 BXGC0022328 6-aldehydo-isoophiopogonone A C19H14O7 RTHZSGZAVUIROF-UHFFFAOYSA-N O=Cc1c(O)c(C)c2c(c1O)c(=O)c(co2)Cc1ccc2c(c1)OCO2 InChI=1S/C19H14O7/c1-9-16(21)12(6-20)18(23)15-17(22)11(7-24-19(9)15)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-7,21,23H,4,8H2,1H3 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-4-oxochromene-6-carbaldehyde 354.07 5317207 BXGC0022329 n.a C4H8OS2 ZIMQNNOENLFVMT-ZETCQYMHSA-N CS[S@](=O)CC=C InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3/t7-/m0/s1 136 BXGC0022330 n.a C32H51NO9 MVWBBTKAXTUNEE-UQTBZQPJSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)O)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C32H51NO9/c1-6-16(3)27(37)41-26-24(36)23-17(14-33-13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,26)39)19(34)11-20-28(30,4)10-9-22(35)32(20,40)42-30/h15-26,34-36,38-40H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29+,30+,31- 593.36 BXGC0022331 Atalantolide C27H32O8 RIVWJURWTHLRFT-AOERXXKASA-N COC(=O)/C=C/[C@@]1(C)C(=C(C)C)C(=O)[C@@H]([C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1cocc1)C)C)O InChI=1S/C27H32O8/c1-14(2)18-19(29)20(30)26(5)16(24(18,3)10-8-17(28)32-6)7-11-25(4)21(15-9-12-33-13-15)34-23(31)22-27(25,26)35-22/h8-10,12-13,16,20-22,30H,7,11H2,1-6H3/b10-8+/t16-,20+,21+,22-,24-,25+,26+,27-/m1/s1 484.21 101281328 BXGC0022332 Gelomuloside A C29H34O15 HFNIATQIKQCDMZ-VHVDPMTKSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H34O15/c1-11-20(32)23(35)25(37)28(40-11)44-27-24(36)21(33)18(10-30)42-29(27)43-26-17(39-3)9-16-19(22(26)34)14(31)8-15(41-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-25,27-30,32-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,27+,28-,29-/m0/s1 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 622.19 10438880 BXGC0022333 Larycitrin 3-rhamnoside C22H22O12 UFWGANQPWYXUQI-FDNTWFBCSA-N COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C22H22O12/c1-7-15(26)18(29)19(30)22(32-7)34-21-17(28)14-10(24)5-9(23)6-12(14)33-20(21)8-3-11(25)16(27)13(4-8)31-2/h3-7,15,18-19,22-27,29-30H,1-2H3/t7-,15-,18+,19+,22-/m0/s1 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 478.11 72551450 BXGC0022334 (11R,12aR)-11-Methoxy-1,3,4,5,8,10,11,12-octahydro-7H-furo[3',4':3,4]pyrido[2,1-i]indole-1-one C15H19NO3 QVOZBDJFWDSZQW-IUODEOHRSA-N CO[C@@H]1CC=C2[C@@]3(C1)N(CC2)CCC1=C3C(=O)OC1 InChI=1S/C15H19NO3/c1-18-12-3-2-11-5-7-16-6-4-10-9-19-14(17)13(10)15(11,16)8-12/h2,12H,3-9H2,1H3/t12-,15-/m1/s1 261.14 102018071 BXGC0022335 n.a C21H20O6 XHMYANYRIDZIHX-UHFFFAOYSA-N COc1ccc(cc1)Oc1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O InChI=1S/C21H20O6/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(27-21(15)20)26-14-7-5-13(25-3)6-8-14/h4-8,10-11,22-23H,9H2,1-3H3 368.13 BXGC0022336 alpha-Guriunene C15H24 SPCXZDDGSGTVAW-KQSVBRPFSA-N CC1CCC2C(C3=C(CC[C@H]13)C)C2(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9?,11-,12?,14?/m1/s1 (4aR)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene 204.19 5317859 BXGC0022337 n.a C36H62O9 XNGXWSFSJIQMNC-FGWQBOLJSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31-,33+,34+,35+,3 638.44 BXGC0022338 Gomisin R C22H24O7 HOPDFAWBFXSPSA-FHGNATFXSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@@H]([C@@H]2O)C)C)cc2c(c1OC)OCO2 InChI=1S/C22H24O7/c1-10-5-12-6-14-19(28-8-26-14)21(24-3)16(12)17-13(18(23)11(10)2)7-15-20(22(17)25-4)29-9-27-15/h6-7,10-11,18,23H,5,8-9H2,1-4H3/t10-,11-,18-/m0/s1 400.15 11516888 CHEMBL465720 BXGC0022339 n.a C24H40O3 ZLJOGSNKODRXJP-KJKKMCGMSA-N CCOC(C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C=O)OCC InChI=1S/C24H40O3/c1-7-26-22(27-8-2)16-19(17-25)11-12-20-18(3)10-13-21-23(4,5)14-9-15-24(20,21)6/h11,17,20-22H,3,7-10,12-16H2,1-2,4-6H3/b19-11+/t20-,21-,24+/m0/s1 376.3 BXGC0022340 n.a C31H46O5 VCVXQWHGEPXTAL-QOTGBRPGSA-N CC(=CC[C@@]1(C(=O)C(C)C)C2=C(C[C@H](O2)[C@](CCC=C(C)C)(O)C)C(=O)[C@](C1=O)(C)CC=C(C)C)C InChI=1S/C31H46O5/c1-19(2)12-11-15-30(10,35)24-18-23-26(33)29(9,16-13-20(3)4)28(34)31(27(23)36-24,17-14-21(5)6)25(32)22(7)8/h12-14,22,24,35H,11,15-18H2,1-10H3/t24-,29-,30-,31+/m0/s1 498.33 BXGC0022341 beta-(beta-D-Glucopyranosyloxy)-3'-methoxy-4'-hydroxypropiophenone C16H22O9 YFXJLDCTEUBHCO-IBEHDNSVSA-N OC[C@H]1O[C@@H](OCCC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O9/c1-23-11-6-8(2-3-10(11)19)9(18)4-5-24-16-15(22)14(21)13(20)12(7-17)25-16/h2-3,6,12-17,19-22H,4-5,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1 1-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one 358.13 51136357 BXGC0022342 5-hydroxy-9-methyl-6-nonen-9-olide C10H16O3 VKDMNNPYTXNZQZ-YQRQKROXSA-N C[C@@H]1C/C=C/[C@@H](O)CCCC(=O)O1 InChI=1S/C10H16O3/c1-8-4-2-5-9(11)6-3-7-10(12)13-8/h2,5,8-9,11H,3-4,6-7H2,1H3/b5-2+/t8-,9-/m1/s1 (2R,4E,6S)-6-hydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one 184.11 24770099 CHEMBL256130 BXGC0022343 6-deoxyglucose C6H12O5 SHZGCJCMOBCMKK-GASJEMHNSA-N O[C@@H]1[C@@H](C)OC([C@@H]([C@H]1O)O)O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1 (3R,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol 164.07 439746 BXGC0022344 Cissamine C20H23NO4 LKLWVKCEYSPQHL-BJQOMGFOSA-O COc1cc2CC[N+]3([C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC)C InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21?/m0/s1 (13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol 342.17 9884460 BXGC0022345 asiaticoside C48H78O19 WYQVAPGDARQUBT-FGWHUCSPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymet 958.51 11954171 23211 CHEMBL1684590 BXGC0022346 Karakoline C22H35NO4 HKQZUYOVMYOFIT-XIRBYKGTSA-N CCN1C[C@]2(C)CC[C@@H](C34[C@H]1C(CC23)[C@@]1(O)C[C@@H]([C@H]2CC4C1C2O)OC)O InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13?,14+,15?,16+,17?,18?,19-,20+,21+,22?/m1/s1 377.26 6713968 BXGC0022347 Rheinoside A C27H30O16 OJZWDOKDQBCANR-XMSJWMSDSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(O)cc(cc2[C@]3(O)C2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-6-13-17(31)20(34)22(36)24(41-13)27(40)9-2-1-3-12(42-26-23(37)21(35)18(32)14(7-29)43-26)16(9)19(33)15-10(27)4-8(25(38)39)5-11(15)30/h1-5,13-14,17-18,20-24,26,28-32,34-37,40H,6-7H2,(H,38,39)/t13-,14-,17-,18-,20+,21+,22-,23-,24?,26-,27 (9S)-4,9-dihydroxy-10-oxo-9-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid 610.15 11972448 BXGC0022348 PISIFEROL C20H30O2 NKGGFTFDYGTUSL-ICSRJNTNSA-N OC[C@@]12CCCC([C@@H]2CCc2c1cc(O)c(c2)C(C)C)(C)C InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,20-/m0/s1 (4bR,8aS)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 302.22 185553 CHEMBL193987 BXGC0022349 n.a C19H24O7 WXJRUJMVUYACEN-FPIBAHAOSA-N OC/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/COC(=O)C)OC(=O)C InChI=1S/C19H24O7/c1-11-18-16(25-13(3)22)8-15(10-24-12(2)21)6-4-5-14(9-20)7-17(18)26-19(11)23/h6-7,16-18,20H,1,4-5,8-10H2,2-3H3/b14-7+,15-6-/t16-,17+,18+/m0/s1 364.15 BXGC0022350 2,2-Dimethyl-6-vinyl-8-prenyl-2H-1-benzopyran C18H22O IXCATFWRZYSQPS-UHFFFAOYSA-N C=Cc1cc(CC=C(C)C)c2c(c1)C=CC(O2)(C)C InChI=1S/C18H22O/c1-6-14-11-15(8-7-13(2)3)17-16(12-14)9-10-18(4,5)19-17/h6-7,9-12H,1,8H2,2-5H3 6-ethenyl-2,2-dimethyl-8-(3-methylbut-2-enyl)chromene 254.17 10149232 BXGC0022351 Cholesta-8(14),24-diene-3beta,5alpha,6alpha-triol C27H44O3 UKAKIXQJHXUJBH-LZMFKRQASA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@@H](O)CC1=C3[C@@](CC[C@H]21)(C)[C@H](CC3)[C@@H](CCC=C(C)C)C)C InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h7,18-19,21,23-24,28-30H,6,8-16H2,1-5H3/t18-,19+,21-,23+,24+,25-,26-,27+/m1/s1 (3S,5R,6S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol 416.33 11524520 BXGC0022352 blancoxanthone C23H22O5 VCRGQEOJJJBBNZ-UHFFFAOYSA-N C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)cccc1c2=O)O)(C)C InChI=1S/C23H22O5/c1-6-22(2,3)16-20-13(10-11-23(4,5)28-20)18(26)15-17(25)12-8-7-9-14(24)19(12)27-21(15)16/h6-11,24,26H,1H2,2-5H3 5,10-dihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one 378.15 11703574 BXGC0022353 Erysubin F C25H26O4 YBJJPNXZVZRDIU-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)ccc(c2CC=C(C)C)O)C InChI=1S/C25H26O4/c1-15(2)5-7-18-13-17(8-11-22(18)26)21-14-29-25-19(9-6-16(3)4)23(27)12-10-20(25)24(21)28/h5-6,8,10-14,26-27H,7,9H2,1-4H3 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one 390.18 12051847 50394204 CHEMBL2159045 BXGC0022354 5,7,40-Trimethoxyflavan C18H20O4 NODOVAFZWHOGIU-INIZCTEOSA-N COc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2OC)OC InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3/t16-/m0/s1 (2S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene 300.14 44437744 CHEMBL240930 BXGC0022355 trans-4-Hydroxymellein C10H10O4 STSOHAOGZMLWFR-MLUIRONXSA-N C[C@H]1OC(=O)c2c([C@@H]1O)cccc2O InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9-/m1/s1 (3R,4S)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one 194.06 10262028 CHEMBL499001 BXGC0022356 Disulfide, bis[1-(methylthio)ethyl] C6H14S4 PWQNXDPFZMTOEY-UHFFFAOYSA-N CSC(SSC(SC)C)C InChI=1S/C6H14S4/c1-5(7-3)9-10-6(2)8-4/h5-6H,1-4H3 1-methylsulfanyl-1-(1-methylsulfanylethyldisulfanyl)ethane 214 554399 BXGC0022357 Bruceine F C20H28O10 JYTPGFZCXMNCDX-FQFJXVCSSA-N OCC12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)[C@@H](O)C=C2C InChI=1S/C20H28O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8-15,21-26,28H,4-6H2,1-2H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19?,20-/m0/s1 428.17 6324852 BXGC0022358 n.a C51H82O23 LDNMCEVFNQJLEW-DZGUMZCGSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)[C@@H]([C@ InChI=1S/C51H82O23/c1-20(18-66-45-40(62)38(60)36(58)30(16-52)69-45)9-12-51(65-6)21(2)33-29(74-51)15-27-25-8-7-23-13-24(54)14-32(50(23,5)26(25)10-11-49(27,33)4)71-48-44(35(57)28(55)19-67-48)73-47-42(64)43(34(56)22(3)68-47)72-46-41(63)39(61)37(59)31(17-53)7 1062.52 BXGC0022359 n.a C23H36O4 AORYFYLFZDBOMS-AKEOPSGXSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC/C(=C/COC(=O)C)/C)C InChI=1S/C23H36O4/c1-16(12-15-27-18(3)24)8-10-19-17(2)9-11-20-22(19,4)13-7-14-23(20,5)21(25)26-6/h12,19-20H,2,7-11,13-15H2,1,3-6H3/b16-12+/t19-,20+,22+,23-/m0/s1 376.26 BXGC0022360 n.a C47H78O17 ZDVAUIAXISUJMA-JEOSRPPHSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C(=CC[C@@H]4[C@H]3CC[C@]3([C@@H]4C[C@@H]4[C@H]3[C@H](C)[C@@](C4)(O)C[C@H]([C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H78O17/c1-20(21(2)19-59-42-39(56)37(54)34(51)30(17-48)62-42)15-47(58)16-24-13-29-27-8-7-25-14-26(9-11-45(25,5)28(27)10-12-46(29,6)32(24)22(47)3)61-44-41(38(55)35(52)31(18-49)63-44)64-43-40(57)36(53)33(50)23(4)60-43/h7,20-24,26-44,48-58H,8-19H2 914.52 BXGC0022361 Shogasulfonic acid D C21H26O10S ZKNBKMKBFDAWTE-UHFFFAOYSA-N COc1cc(CCC(=O)CC(S(=O)(=O)O)CCc2cc(O)c(c(c2)OC)O)cc(c1O)O InChI=1S/C21H26O10S/c1-30-18-9-12(7-16(23)20(18)25)3-5-14(22)11-15(32(27,28)29)6-4-13-8-17(24)21(26)19(10-13)31-2/h7-10,15,23-26H,3-6,11H2,1-2H3,(H,27,28,29) 1,7-bis(3,4-dihydroxy-5-methoxyphenyl)-5-oxoheptane-3-sulfonic acid 470.12 101232218 BXGC0022362 3beta-[[(Z)-3-(4-Hydroxyphenyl)propenoyl]oxy]-20beta-hydroxyurs-12-ene-28-oic acid C39H54O6 QBVWEVAJCNZONP-JKGUJMMISA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@](C)(O)CC1)C(=O)O)C)C)/C=C\c1ccc(cc1)O InChI=1S/C39H54O6/c1-24-32-27-13-14-29-35(4)18-17-30(45-31(41)15-10-25-8-11-26(40)12-9-25)34(2,3)28(35)16-19-37(29,6)36(27,5)20-22-39(32,33(42)43)23-21-38(24,7)44/h8-13,15,24,28-30,32,40,44H,14,16-23H2,1-7H3,(H,42,43)/b15-10-/t24-,28+,29-,30+,32+,35+,36-, (1R,2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 618.39 11692990 CHEMBL505587 BXGC0022363 androstane C19H32 QZLYKIGBANMMBK-UGCZWRCOSA-N C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1 (5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene 260.25 94144 BXGC0022364 1,2-Seco-Trypacidin C18H18O7 XJOBKBUGVMLSEJ-UHFFFAOYSA-N COC(=O)c1cc(O)cc(c1C(=O)c1c(O)cc(cc1OC)C)OC InChI=1S/C18H18O7/c1-9-5-12(20)16(13(6-9)23-2)17(21)15-11(18(22)25-4)7-10(19)8-14(15)24-3/h5-8,19-20H,1-4H3 methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate 346.11 23872041 CHEMBL61100 BXGC0022365 Wightin C18H16O7 ZYWSNHKXAZICNY-UHFFFAOYSA-N COc1c(O)cccc1c1cc(=O)c2c(o1)c(OC)c(cc2O)OC InChI=1S/C18H16O7/c1-22-14-8-12(21)15-11(20)7-13(25-18(15)17(14)24-3)9-5-4-6-10(19)16(9)23-2/h4-8,19,21H,1-3H3 5-hydroxy-2-(3-hydroxy-2-methoxyphenyl)-7,8-dimethoxychromen-4-one 344.09 12444943 BXGC0022366 n.a C18H25NO5 HKODIGSRFALUTA-GMWZVWMNSA-N C/C=C\1/CC(C)[C@@](C)(O)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11?,14-,15?,18-/m1/s1 335.17 BXGC0022367 monomethyl succinate C5H8O4 JDRMYOQETPMYQX-UHFFFAOYSA-N COC(=O)CCC(=O)O InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7) 4-methoxy-4-oxobutanoic acid 132.04 77487 82193 BXGC0022368 viscumneoside III C27H32O15 BYALYZGUSBVZQP-UHFFFAOYSA-N OCC1OC(Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(c(c2)OC)O)C(C(C1O)O)OC1OCC(C1O)(O)CO InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3 7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 596.17 195287 BXGC0022369 alpha-Boswellic acid C30H48O3 BZXULBWGROURAF-IKNLXHIFSA-N OC(=O)[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1 (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 456.36 637234 CHEMBL395428 BXGC0022370 Crassifoside B C23H24O10 CBNBKCDVIVSCHZ-UXARXIDKSA-N OC[C@H]1O[C@H]2OC(CC#Cc3ccc(c(c3)O)O)C(O[C@@H]2[C@H]([C@@H]1O)O)c1ccc(c(c1)O)O InChI=1S/C23H24O10/c24-10-18-19(29)20(30)22-23(32-18)31-17(3-1-2-11-4-6-13(25)15(27)8-11)21(33-22)12-5-7-14(26)16(28)9-12/h4-9,17-30H,3,10H2/t17?,18-,19-,20+,21?,22-,23-/m1/s1 (4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-ynyl]-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol 460.14 101733179 BXGC0022371 porsapogenin 7 C49H77NO17 LCXRMFCNJMQRKG-FYPPXOAGSA-N CC(=N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)O)C)C)O InChI=1S/C49H77NO17/c1-21-33(54)37(58)39(67-41-38(59)34(55)25(52)19-61-41)42(63-21)62-20-26-35(56)36(57)32(50-22(2)51)40(64-26)65-30-13-14-46(7)27(45(30,5)6)12-15-47(8)28(46)11-10-23-24-16-44(3,4)31-18-49(24,43(60)66-31)29(53)17-48(23,47)9/h10,21,24-42,52 951.52 44566621 CHEMBL501565 BXGC0022372 3-O-acetylpomolic acid C32H50O5 KIJYSICAJWQCER-LKZNCAPQSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C32H50O5/c1-19-11-16-32(26(34)35)18-17-29(6)21(25(32)31(19,8)36)9-10-23-28(5)14-13-24(37-20(2)33)27(3,4)22(28)12-15-30(23,29)7/h9,19,22-25,36H,10-18H2,1-8H3,(H,34,35)/t19-,22+,23-,24+,25-,28+,29-,30-,31-,32+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 514.37 21146079 BXGC0022373 Symplocososide D C66H106O23 NRJDYTBXPQINHA-TWEYXVJISA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(/CCC=C(C)C)\C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C InChI=1S/C66H106O23/c1-14-16-26-81-57(80)51-49(86-58-46(74)44(72)38(30-68)83-58)48(76)50(87-59-47(75)45(73)43(71)37(29-67)82-59)60(88-51)84-41-23-24-63(11)39(62(41,9)10)22-25-64(12)40(63)21-20-35-36-28-61(7,8)54(85-42(70)27-33(5)19-17-18-32(3)4)55(89-56(7 butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahyd 1266.71 21574248 CHEMBL499262 BXGC0022374 anagyrine C15H20N2O FQEQMASDZFXSJI-WXRRBKDZSA-N O=c1cccc2n1CC1CC2CN2[C@@H]1CCCC2 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11?,12?,13-/m1/s1 244.16 10246 BXGC0022375 n.a C20H24O5 PDALBPBLFWHDRD-RBZFPXEDSA-N C=CCc1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)C InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5,7-13,20-22H,1,6H2,2-4H3/t13-,20-/m0/s1 4-[(1R,2S)-1-hydroxy-2-(2-methoxy-4-prop-2-enylphenoxy)propyl]-2-methoxyphenol 344.16 21770237 BXGC0022376 Belladine C19H25NO3 LTXRLUQBZWBCGH-UHFFFAOYSA-N COc1ccc(cc1)CCN(Cc1ccc(c(c1)OC)OC)C InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3 N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine 315.18 441586 CHEMBL105087 BXGC0022377 1,2,3,6-tetragalloylglucose C34H28O22 RATQVALKDAUZBW-XPMKZLBQSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1 [(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 788.11 73178 CHEMBL449947 BXGC0022378 Licoricidin C26H32O5 HWJXKLRHGKKFBY-SOFGYWHQSA-N COc1cc2OCC(Cc2c(c1CC=C(C)C)O)c1ccc(c(c1O)/C=C/C(C)C)O InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)28)17-12-21-24(31-14-17)13-23(30-5)20(26(21)29)9-7-16(3)4/h6-8,10-11,13,15,17,27-29H,9,12,14H2,1-5H3/b8-6+ 4-[5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol 424.22 44257516 BXGC0022379 5,6-epoxy-ergosta-8,22-dien-3,7-diol C28H44O3 PCIZFQVDNDHRPP-WOIVZMLFSA-N O[C@H]1CC[C@]2([C@@]3(C1)O[C@H]3[C@H](C1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O)C InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,24-,25-,26+,27+,28-/m0/s1 428.33 12019948 BXGC0022380 n.a C50H78O5 CRGMIRPYRQVNGC-WUUBZBNVSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC(=O)[C@H]1CC(=CC[C@]1(C)C(=O)O)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C50H78O5/c1-31(33-17-23-47(9)39-15-14-37-43(4,5)40(52)19-25-49(37)30-50(39,49)27-26-46(33,47)8)28-35(51)34-29-32(16-22-44(34,6)41(53)54)12-13-38-45(7)21-11-20-42(2,3)36(45)18-24-48(38,10)55/h16,31,33-34,36-39,55H,11-15,17-30H2,1-10H3,(H,53,54)/t3 758.58 BXGC0022381 n.a C15H20O3 STUGAIDUQVESQE-MEDZGJRSSA-N CC1=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@]2([C@H](CC1)O)C InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-11,13,16H,2,4-7H2,1,3H3/t10-,11-,13+,15-/m0/s1 248.14 BXGC0022382 prevezol C C20H33BrO3 MKFNGLHIEAHRCD-AIFSHUDHSA-N C=C([C@@H]1CC[C@]([C@@H](C1)Br)(C)O)C[C@@H]1[C@H](CC[C@@]([C@@H]1O)(C)O)C(=C)C InChI=1S/C20H33BrO3/c1-12(2)15-7-9-20(5,24)18(22)16(15)10-13(3)14-6-8-19(4,23)17(21)11-14/h14-18,22-24H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17-,18-,19+,20-/m1/s1 (1R,2R,3R,4S)-3-[2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-enyl]-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol 400.16 10046593 BXGC0022383 n.a C16H20O2 JEUYDTPWGDAPMX-TVQRCGJNSA-N CO[C@@H]1CC[C@@H](c2c1cc1occ(c1c2C)C)C InChI=1S/C16H20O2/c1-9-5-6-13(17-4)12-7-14-16(10(2)8-18-14)11(3)15(9)12/h7-9,13H,5-6H2,1-4H3/t9-,13+/m0/s1 244.15 BXGC0022384 n.a C43H62O16 XKMSLBUURKXWTL-VSYDNFRNSA-N C[C@@]12C[C@H](OC2=O)[C@]2([C@](C1)(C)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O)O)C InChI=1S/C43H62O16/c1-37(2)19-9-12-42(7)31(18(44)15-20-40(42,5)13-14-41(6)22-16-38(3,36(54)56-22)17-43(20,41)8)39(19,4)11-10-21(37)55-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,45-49H,9-14,16-17H2,1-8H 834.4 BXGC0022385 n.a C24H32O11 XBHWAKRDNVCHEC-APYVTPOUSA-N OCCCc1ccc(c(c1)O)O[C@H]([C@@H](c1ccc(c(c1)OC)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)CO InChI=1S/C24H32O11/c1-32-19-10-14(5-7-18(19)35-24-23(31)22(30)16(28)12-33-24)21(29)20(11-26)34-17-6-4-13(3-2-8-25)9-15(17)27/h4-7,9-10,16,20-31H,2-3,8,11-12H2,1H3/t16-,20+,21-,22+,23-,24+/m1/s1 496.19 BXGC0022386 alpha-Carotene-5,6-epoxide C40H56O WZKNIMMWWQHMCG-RATPVMGUSA-N C/C(=C\C=C\C=C(\C=C/C=C(\C=C\C12OC2(C)CCCC1(C)C)/C)/C)/C=C\C=C(/C=C/C1C(=CCCC1(C)C)C)\C InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-26,30,36H,15-16,27-29H2,1-10H3/b12-11+,19-13-,20-14-,25-24+,30-26+,31-17+,32-18+,33-21-,34-22- 1,5,5-trimethyl-6-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane 552.43 5315711 BXGC0022387 ginkgolide K C20H22O9 MGXAKXRVQRODDX-GNQXGQJISA-N O=C1O[C@@H]2C(=C1C)[C@]13[C@]4([C@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3/t7-,8+,10+,11-,12-,16-,18-,19-,20-/m0/s1 406.13 101553595 BXGC0022388 7-epi-Vogeloside C17H24O10 RAYZRCGMIDUTKS-RGFZOXCPSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CC(OC)OC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11?,12-,13+,14-,16+,17+/m1/s1 (4aS,5R,6S)-5-ethenyl-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one 388.14 102183193 BXGC0022389 n.a C26H34O6 ZHXXIJSSOFKSHT-VIOYOKNYSA-N COc1cc2ccc(=O)oc2c(c1OC[C@]1(C)[C@@H](C)CC=C2[C@H]1CC[C@@H](C2(C)C)O)OC InChI=1S/C26H34O6/c1-15-7-9-17-18(10-11-20(27)25(17,2)3)26(15,4)14-31-23-19(29-5)13-16-8-12-21(28)32-22(16)24(23)30-6/h8-9,12-13,15,18,20,27H,7,10-11,14H2,1-6H3/t15-,18+,20-,26+/m0/s1 442.24 BXGC0022390 LACCAIC ACID B C24H16O12 BVLPXKYBBOURAF-UHFFFAOYSA-N OCCc1ccc(c(c1)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C(=O)O)c(c(c1)O)C(=O)O)O InChI=1S/C24H16O12/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,25-27,30-32H,3-4H2,(H,33,34)(H,35,36) 3,5,6,8-tetrahydroxy-7-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-9,10-dioxoanthracene-1,2-dicarboxylic acid 496.06 5491366 BXGC0022391 Scopolamine C17H21NO4 STECJAGHUSJQJN-MKXJHAPZSA-N OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)C1C2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15?,16?/m1/s1 303.15 153311 BXGC0022392 9-deoxygoniopypyrone C13H14O4 ZPVLUTBGTWEMGV-AAXDQBDMSA-N O=C1C[C@H]2C[C@@H](O1)[C@@H]([C@@H](O2)c1ccccc1)O InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)12(15)13(16-9)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12+,13+/m1/s1 (1R,3S,4S,5R)-4-hydroxy-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one 234.09 126233 CHEMBL505003 BXGC0022393 Senecivernine C18H25NO5 FLUOSFVUPTUYEX-PFSBYTJDSA-N C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)(C)O InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10?,12?,14-,15-,18?/m1/s1 335.17 5321234 BXGC0022394 (2R,3S)-2-(3-Methoxy-4-hydroxyphenyl)-5-methoxy-8-[(E)-3-phenylpropenoyl]-3,4-dihydro-2H-1-benzopyran-3,7-diol C26H24O7 DOVZXLLTBZQJDB-SKDKGQFXSA-N COc1cc(O)c(c2c1C[C@H](O)[C@H](O2)c1ccc(c(c1)OC)O)C(=O)/C=C/c1ccccc1 InChI=1S/C26H24O7/c1-31-22-14-20(29)24(19(28)10-8-15-6-4-3-5-7-15)26-17(22)13-21(30)25(33-26)16-9-11-18(27)23(12-16)32-2/h3-12,14,21,25,27,29-30H,13H2,1-2H3/b10-8+/t21-,25+/m0/s1 (E)-1-[(2R,3S)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one 448.15 42638981 BXGC0022395 4,2',6'-Trihydroxy-4'-methoxy-3',5'-dimethyldihydrochalcone C18H20O5 GFHICTQGQGHRRY-UHFFFAOYSA-N COc1c(C)c(O)c(c(c1C)O)C(=O)CCc1ccc(cc1)O InChI=1S/C18H20O5/c1-10-16(21)15(17(22)11(2)18(10)23-3)14(20)9-6-12-4-7-13(19)8-5-12/h4-5,7-8,19,21-22H,6,9H2,1-3H3 1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-(4-hydroxyphenyl)propan-1-one 316.13 42607707 BXGC0022396 18-Dimethoxyferruginol C22H34O3 AIJJLLDYGXOWRN-CEMLEFRQSA-N COC([C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C)OC InChI=1S/C22H34O3/c1-14(2)16-12-15-8-9-19-21(3,17(15)13-18(16)23)10-7-11-22(19,4)20(24-5)25-6/h12-14,19-20,23H,7-11H2,1-6H3/t19-,21-,22-/m1/s1 (4bS,8R,8aR)-8-(dimethoxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 346.25 11359963 BXGC0022397 Multiflorin C C29H32O16 IBDXKOMJJVWLAI-VOHNLHDFSA-N CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H32O16/c1-10-19(34)26(44-28-23(38)22(37)20(35)17(43-28)9-40-11(2)30)24(39)29(41-10)45-27-21(36)18-15(33)7-14(32)8-16(18)42-25(27)12-3-5-13(31)6-4-12/h3-8,10,17,19-20,22-24,26,28-29,31-35,37-39H,9H2,1-2H3/t10-,17+,19-,20+,22-,23+,24+,26+,28-,29 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 636.17 14186900 BXGC0022398 n.a C51H90O7 CNNRVUWXRMXXQS-XGYRMOSTSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC=C2[C@H]3CC[C@]3([C@H]2CC[C@H]3[C@@H](CC[C@@H](C(C)C)CC)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h26,35-39,41-44,46-49,53-55H,8-25,27-34H2,1-7H3/t36-,37+ 814.67 BXGC0022399 n.a C15H18O3 BPECSJWVNSQYFV-FMIVXFBMSA-N C/C(=C\C(=O)C=C(C)C)/CCC(=O)c1ccoc1 InChI=1S/C15H18O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-10H,4-5H2,1-3H3/b12-9+ 246.13 BXGC0022400 n.a C22H18O6 SXUMBHWIVWENNM-QGZVFWFLSA-N COc1cc2OCOc2cc1c1coc2c(c1=O)ccc1c2C[C@@H](O1)C(=C)C InChI=1S/C22H18O6/c1-11(2)17-7-14-16(28-17)5-4-12-21(23)15(9-25-22(12)14)13-6-19-20(27-10-26-19)8-18(13)24-3/h4-6,8-9,17H,1,7,10H2,2-3H3/t17-/m1/s1 378.11 BXGC0022401 marianoside B C37H62O6 PHOVCZWDVRTEJJ-SAMWAVPASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CCC2=C3CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](CCC(=C)C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H62O6/c1-21(2)22(3)10-11-23(4)24-14-18-37(9)26-12-13-28-34(5,6)29(16-17-35(28,7)25(26)15-19-36(24,37)8)43-33-32(41)31(40)30(39)27(20-38)42-33/h21,23-24,27-33,38-41H,3,10-20H2,1-2,4-9H3/t23-,24-,27-,28+,29+,30-,31+,32-,33+,35-,36-,37+/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol 602.45 11671631 BXGC0022402 Platambin C15H26O2 WKKJGHCXVKEJNU-SEBNEYGDSA-N C=C1CC[C@@H]([C@]2([C@H]1[C@@H](O)[C@H](CC2)C(C)C)C)O InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15+/m1/s1 (1S,2R,4aR,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol 238.19 10879195 CHEMBL503863 BXGC0022403 Gramniphenol G C20H18O3 UDHFTJHEOIOAAC-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(c1)cc1c(c2)OC(C=C1)(C)C InChI=1S/C20H18O3/c1-20(2)9-8-14-10-15-11-17(22-18(15)12-19(14)23-20)13-4-6-16(21-3)7-5-13/h4-12H,1-3H3 306.13 71579378 CHEMBL2333781 BXGC0022404 6-Hydroxy-2,6-dimethyl-2,7-Octadienoic acid C10H16O3 SSKWMOQUUQAJGV-QEHWCHDUSA-N C=C[C@](CC/C=C(/C(=O)O)\C)(O)C InChI=1S/C10H16O3/c1-4-10(3,13)7-5-6-8(2)9(11)12/h4,6,13H,1,5,7H2,2-3H3,(H,11,12)/b8-6+/t10-/m1/s1 (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoic acid 184.11 10845194 BXGC0022405 Cosmene C10H14 HPZWSJQQCJZBBG-LQPGMRSMSA-N C=C/C(=C/C=C/C(=C)C)/C InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+ (3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene 134.11 5368451 BXGC0022406 5E-eicosenoic acid C20H38O2 FPAQLJHSZVFKES-FOCLMDBBSA-N CCCCCCCCCCCCCC/C=C/CCCC(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22)/b16-15+ (E)-icos-5-enoic acid 310.29 5312521 BXGC0022407 Lanatoside B C49H76O20 XVAPNQFQPDAROQ-UHFFFAOYSA-N OCC1OC(OC2C(C)OC(CC2OC(=O)C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)O)C)C)C(C(C1O)O)O InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23, [6-[6-[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymet 984.49 407583 BXGC0022408 n.a C15H12O4 XQVRVLVORPSYNU-KWLXYHDNSA-N CC#CC#C/C=C\1/C=C[C@]2(O1)OC=C[C@H]2OC(=O)C InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7-/t14-,15-/m1/s1 [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate 256.07 92973365 BXGC0022409 Excoecarin V1 C20H30O4 JVFZGJYTYHORIN-OBYVEMPWSA-N OC[C@@]1(C)[C@@H]2CC[C@@]34[C@@H]([C@@]52CO[C@@]1(O)[C@@H](C5)O)CC[C@](C4)(C=C3)C InChI=1S/C20H30O4/c1-16-5-3-14-18(10-16,8-7-16)6-4-13-17(2,11-21)20(23)15(22)9-19(13,14)12-24-20/h7-8,13-15,21-23H,3-6,9-12H2,1-2H3/t13-,14-,15+,16-,17-,18+,19+,20-/m0/s1 334.21 101751524 BXGC0022410 Veraguensin C22H28O5 JLJAVUZBHSLLJL-SRLQQUAWSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m1/s1 (2S,3R,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane 372.19 44340797 50002830 CHEMBL112481 BXGC0022411 sorocein D C30H32O7 BSEWSLOUHTTXHH-LOYHVIPDSA-N CC(=CC[C@@]12Oc3cc4OC(C)(C)C=Cc4c(c3C(=O)[C@@]2(O)Oc2c1ccc(c2CC=C(C)C)O)O)C InChI=1S/C30H32O7/c1-16(2)7-8-18-21(31)10-9-20-26(18)37-30(34)27(33)24-23(36-29(20,30)14-11-17(3)4)15-22-19(25(24)32)12-13-28(5,6)35-22/h7,9-13,15,31-32,34H,8,14H2,1-6H3/t29-,30-/m1/s1 504.21 44559965 CHEMBL517862 BXGC0022412 Majonoside-R1 C42H72O15 TVWNWTCNFUZDDJ-VNFGCBIASA-N OC[C@@H]1O[C@H](O[C@H]2C[C@]3(C)C([C@@]4(C2C(C)(C)[C@@H](O)CC4)C)C[C@H](C2[C@@]3(C)CCC2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3/t19?,20-,21+,22-,23+,24?, (2S,3R,4S,5S,6R)-2-[(2S,3S,4R,5R,6S)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy- 816.49 44202884 BXGC0022413 Dihydrophytol C20H42O AJAKLDUGVSKVDG-UFYCRDLUSA-N OCC[C@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1 (3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol 298.32 444637 ARC BXGC0022414 Linoleoyl chloride C18H31ClO FBWMYSQUTZRHAT-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)Cl InChI=1S/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3/b7-6-,10-9- (9Z,12Z)-octadeca-9,12-dienoyl chloride 298.21 9817754 BXGC0022415 Picraqualide B C25H34O9 ULPUGCMMDNWWLH-ZMEPOQGGSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O InChI=1S/C25H34O9/c1-11-8-15(31-7)21(29)23(4)14(11)9-17-24(5)16(10-18(28)34-17)25(6,30)22(33-13(3)27)19(20(23)24)32-12(2)26/h8,11,14,16-17,19-20,22,30H,9-10H2,1-7H3/t11-,14+,16-,17-,19+,20-,22-,23+,24-,25+/m1/s1 478.22 12098290 BXGC0022416 lycoctonine C25H41NO7 YOTUXHIWBVZAJQ-WZROKYDKSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3C13C4C2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24?,25?/m1/s1 467.29 76956004 BXGC0022417 n.a C35H64O8 XMQFCBWDPMJOOL-BWOFKLHASA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@](OC1=O)(C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-21-30(38)32-23-24-33(42-32)31(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-27-26-35(2,41)43-34(27)40/h26,28-33,36-39,41H,3-25H2,1-2H3/t28-,29-,30-,31-,32-,33-,35-/m1/s1 612.46 BXGC0022418 evodiamine C19H17N3O TXDUTHBFYKGSAH-UHFFFAOYSA-N O=C1c2ccccc2N(C2N1CCc1c2[nH]c2c1cccc2)C InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 303.14 151289 50016250 CHEMBL81925 BXGC0022419 (3S,4S)-3,4,8-trihydroxytetralin-1-one C10H10O4 HPIFRXWPEZBFHJ-WPRPVWTQSA-N O[C@H]1CC(=O)c2c([C@@H]1O)cccc2O InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10-/m0/s1 (3S,4S)-3,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one 194.06 21769465 BXGC0022420 Dichrostachine C C36H42O8 XRTOJGYRPZUDFW-LKXYNGSNSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C36H42O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-24,29,37-39H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23-,24-,29-,35+,36-/m0/s1 (4aR,8R,8aS)-8-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione 602.29 44557090 CHEMBL1077606 BXGC0022421 3alpha-Hydroxy-28-noroleana-11,13(18),17(22)-triene-21-one C29H42O2 YBMMGZNGDURMBM-VXLSRJMWSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3CC(C)(C)C(=O)C=C3CC[C@@]12C)C)C InChI=1S/C29H42O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-23,30H,10-15,17H2,1-7H3/t21-,22+,23+,27-,28+,29+/m0/s1 (6aR,6aS,6bR,8aR,10R,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12-decahydropicen-3-one 422.32 102588575 BXGC0022422 n.a C36H55NO3 BQQKCKIBBZWMIK-PUMQNLCOSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)CC=C(C)C InChI=1S/C36H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-26-30(23-22-29(2)3)24-25-31(32)34/h10-11,13-14,22,24-27,33,37,39H,6-9,12,15-21,23,28H2,1-5H3/b11-10-,14-13-/t33-/m1/s1 549.42 BXGC0022423 n.a C20H34O5 NRWKBRMHNDCVTG-GSNQPNGXSA-N OC[C@]1(O)[C@@H]2CC[C@@H]3[C@]([C@H]1O)([C@@H]2O)CC[C@H]1[C@@]3(C)C[C@@H](CC1(C)C)O InChI=1S/C20H34O5/c1-17(2)8-11(22)9-18(3)13(17)6-7-19-14(18)5-4-12(15(19)23)20(25,10-21)16(19)24/h11-16,21-25H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16-,18-,19+,20+/m1/s1 354.24 BXGC0022424 (-)-Fustin C15H12O6 FNUPUYFWZXZMIE-CABCVRRESA-N Oc1ccc2c(c1)O[C@H]([C@@H](C2=O)O)c1ccc(c(c1)O)O InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m1/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 12310641 BXGC0022425 deoxyaconitine C34H47NO10 PHASMOUKYDUAOZ-AUQPBFSASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33+ 629.32 44445634 CHEMBL400316 BXGC0022426 Cudraxanthone L C23H24O6 LVKPSBFBKBJJOB-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(CC=C(C)C)c(c(c1)O)O)(C)C InChI=1S/C23H24O6/c1-6-23(4,5)18-14(24)10-16-17(21(18)28)20(27)13-9-15(25)19(26)12(22(13)29-16)8-7-11(2)3/h6-7,9-10,24-26,28H,1,8H2,2-5H3 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)xanthen-9-one 396.16 11486277 50175013 CHEMBL197916 BXGC0022427 (20E,23E)-3beta,6alpha,12beta-Trihydroxy-27-nor-5alpha-dammara-20(22),23-diene-25-one C29H46O4 SXRHEPGWQMFCLZ-HDTLITMVSA-N CC(=O)/C=C/C=C(/[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)\C InChI=1S/C29H46O4/c1-17(9-8-10-18(2)30)19-11-14-28(6)24(19)20(31)15-22-27(5)13-12-23(33)26(3,4)25(27)21(32)16-29(22,28)7/h8-10,19-25,31-33H,11-16H2,1-7H3/b10-8+,17-9+/t19-,20-,21+,22-,23+,24+,25+,27-,28-,29-/m1/s1 (3E,5E)-6-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hepta-3,5-dien-2-one 458.34 73055307 CHEMBL3098968 BXGC0022428 cytogenin C11H10O5 CAWNOJXNAUEIGB-UHFFFAOYSA-N COc1cc(O)c2c(c1)cc(oc2=O)CO InChI=1S/C11H10O5/c1-15-7-2-6-3-8(5-12)16-11(14)10(6)9(13)4-7/h2-4,12-13H,5H2,1H3 8-hydroxy-3-(hydroxymethyl)-6-methoxyisochromen-1-one 222.05 5486849 BXGC0022429 n.a C51H86O17 XCYYAAAJROIVTP-JDEUSJJSSA-N CCCCO[C@H]1O[C@@H](C[C@@]1(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)C=C(C)C InChI=1S/C51H86O17/c1-10-11-20-61-46-51(60,22-27(64-46)21-25(2)3)29-14-18-49(8)28(29)12-13-33-48(7)17-16-34(47(5,6)32(48)15-19-50(33,49)9)66-45-42(68-44-40(59)38(57)35(54)26(4)63-44)41(37(56)31(23-52)65-45)67-43-39(58)36(55)30(53)24-62-43/h21,26-46,52-60H 970.59 BXGC0022430 Glucotropeolin C14H19NO9S2 QQGLQYQXUKHWPX-RFEZBLSLSA-M OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 [(Z)-[2-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate 408.04 21600402 BXGC0022431 glucotropeolin C14H19NO9S2 QQGLQYQXUKHWPX-RFEZBLSLSA-N OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10-/t9-,11-,12+,13-,14+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-phenyl-N-sulfooxyethanimidothioate 409.05 6537197 CHEMBL3140313 BXGC0022432 n.a C26H36O8 IWDYYGVDUQUMET-JFMDDXHDSA-N CC(=O)OC1C[C@@H]2C[C@]3([C@@H]1C14CCCC([C@H]4[C@@H]([C@@]3(OC1)O)OC(=O)C)(C)C)[C@@H](C2=C)OC(=O)C InChI=1S/C26H36O8/c1-13-17-10-18(32-14(2)27)19-24-9-7-8-23(5,6)20(24)22(34-16(4)29)26(30,31-12-24)25(19,11-17)21(13)33-15(3)28/h17-22,30H,1,7-12H2,2-6H3/t17-,18?,19+,20-,21-,22+,24?,25+,26+/m1/s1 476.24 5318554 BXGC0022433 Ladanetin-6-O-Beta-(6''-O-Acetyl)Glucoside C24H24O12 JIFPVGMUAPCSFJ-NZXWXYQFSA-N COc1cc2oc(cc(=O)c2c(c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O)c1ccc(cc1)O InChI=1S/C24H24O12/c1-10(25)33-9-17-19(28)21(30)22(31)24(35-17)36-23-16(32-2)8-15-18(20(23)29)13(27)7-14(34-15)11-3-5-12(26)6-4-11/h3-8,17,19,21-22,24,26,28-31H,9H2,1-2H3/t17-,19-,21+,22-,24+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate 504.13 50898536 CHEMBL1271925 BXGC0022434 (-)-(7R,8R,7'e)-4,5-Methylenedioxy-3,3',5'-Trimethoxy-7-Hydroxy-1'-Propenyl-8-O-4'-Neolignan C22H26O7 YWJJIZDJLXSKMI-KOMIRPDLSA-N C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c2c(c1)OCO2)O)C InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6-11,13,20,23H,12H2,1-5H3/b7-6+/t13-,20+/m1/s1 (1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol 402.17 76321154 CHEMBL3105553 BXGC0022435 bullatacin C37H66O7 MBABCNBNDNGODA-WGCJABNLSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 441555 CHEMBL61332 BXGC0022436 schirubridilactone B C29H34O10 GBIGSKNEWMRPTE-HLVFYAQTSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)C4=CC[C@H]3C(O2)(C)C)O[C@@H]([C@H]6[C@@](C5=O)(C)O)/C=C(\C(=O)O)/C)C InChI=1S/C29H34O10/c1-13(22(32)33)10-15-19-20-25(4,23(34)26(19,5)35)8-9-27-12-28-16(24(2,3)37-17(28)11-18(30)38-28)7-6-14(27)21(31)29(20,36-15)39-27/h6,10,15-17,19-20,35H,7-9,11-12H2,1-5H3,(H,32,33)/b13-10-/t15-,16+,17-,19-,20+,25+,26-,27+,28-,29+/m1/s1 542.22 46186627 CHEMBL1076669 BXGC0022437 n.a C30H48O3 AAYWYJTVGMRGJT-ZIEQYTQCSA-N OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(=C)C)(C)CC[C@@H]2[C@@H](CC[C@H](C(=C)C)O)C)C InChI=1S/C30H48O3/c1-19(2)22-9-11-25-28(7)14-12-23(21(5)8-10-24(31)20(3)4)27(28,6)16-17-30(25)18-29(22,30)15-13-26(32)33/h21-25,31H,1,3,8-18H2,2,4-7H3,(H,32,33)/t21-,22+,23-,24-,25+,27-,28+,29-,30+/m1/s1 456.36 BXGC0022438 Hypolaetin C15H10O7 ASOIXDIITRKTOX-UHFFFAOYSA-N Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2O)O InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one 302.04 5281648 CHEMBL1829395 BXGC0022439 Sitostenone C29H48O RUVUHIUYGJBLGI-UHFFFAOYSA-N CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 412.37 579897 BXGC0022440 SF 1623B C15H21N3O8S NLRQZPPGJODQAH-BKQRNIBNSA-N OCC1=C(C(=O)O)N2[C@H](SC1)[C@](C2=O)(OC)N=C(CCC[C@H](C(=O)O)N)O InChI=1S/C15H21N3O8S/c1-26-15(17-9(20)4-2-3-8(16)11(21)22)13(25)18-10(12(23)24)7(5-19)6-27-14(15)18/h8,14,19H,2-6,16H2,1H3,(H,17,20)(H,21,22)(H,23,24)/t8-,14-,15+/m1/s1 (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 403.1 194059 BXGC0022441 (22R,24R,25S)-3beta-[2-O-(4-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy]-22-hydroxyergosta-5-ene-26-oic acid delta-lactone C52H84O23 JILPKRCJPRKBEL-XEYXQZHDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5CC[C@@H]4[C@@H]([C@H]4C[C@@H](C)[C@@H](C(=O)O4)C)C)C)C3)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C52H84O23/c1-20-14-29(69-46(66)21(20)2)22(3)26-8-9-27-25-7-6-23-15-24(10-12-51(23,4)28(25)11-13-52(26,27)5)68-50-45(39(61)36(58)33(73-50)19-67-47-41(63)37(59)34(56)30(16-53)70-47)75-49-43(65)40(62)44(32(18-55)72-49)74-48-42(64)38(60)35(57)31(17-5 (3S,4R,6R)-6-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6 1076.54 16203282 BXGC0022442 PROPYLTHIO ACETATE C5H10O2S VPQXQYWWGHLTKF-UHFFFAOYSA-N CCCSOC(=O)C InChI=1S/C5H10O2S/c1-3-4-8-7-5(2)6/h3-4H2,1-2H3 propylsulfanyl acetate 134.04 57360392 BXGC0022443 Psoracorylifol D C18H24O2 KYAKMCAFTRNVKQ-YFHUEUNASA-N C=C[C@]1(C)CC[C@@H]2C([C@H]1[C@H](O2)c1ccc(cc1)O)(C)C InChI=1S/C18H24O2/c1-5-18(4)11-10-14-17(2,3)16(18)15(20-14)12-6-8-13(19)9-7-12/h5-9,14-16,19H,1,10-11H2,2-4H3/t14-,15-,16-,18-/m1/s1 4-[(1R,4S,5S,6S)-4-ethenyl-4,8,8-trimethyl-7-oxabicyclo[3.2.1]octan-6-yl]phenol 272.18 11623191 BXGC0022444 Malonylginsenoside Rb1 C57H94O26 NTYAVUNEPXGZQJ-KFASRMKASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)[C@H]3[C@@]2(C)CCC3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([ InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(7 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,8R,10R,12R,13R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1194.6 3086263 BXGC0022445 Isobutylshikonin C20H22O6 BVRYLTBIGIAADD-UHFFFAOYSA-N CC(=CCC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3 [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate 358.14 269324 BXGC0022446 1-[(1S)-4-Methyl-3-cyclohexenyl]-1-methylethyl 6-O-galloyl-beta-D-glucopyranoside C23H32O10 SGZVUALRBMIRIV-ZEGKYRDGSA-N CC1=CC[C@H](CC1)C(O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C InChI=1S/C23H32O10/c1-11-4-6-13(7-5-11)23(2,3)33-22-20(29)19(28)18(27)16(32-22)10-31-21(30)12-8-14(24)17(26)15(25)9-12/h4,8-9,13,16,18-20,22,24-29H,5-7,10H2,1-3H3/t13-,16-,18-,19+,20-,22+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 468.2 10552230 CHEMBL497268 BXGC0022447 2-Naphthalen-1-Ylacetic Acid C12H10O2 PRPINYUDVPFIRX-UHFFFAOYSA-N OC(=O)Cc1cccc2c1cccc2 InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14) 2-naphthalen-1-ylacetic acid 186.07 6862 DB01750 NLA 50022186 CHEMBL428495 BXGC0022448 1,1,5,5-Tetramethyl-4-methano-2,3,4,6,7,10-hexahydronaphthalene C15H24 DOTPZZZHOADLRP-UHFFFAOYSA-N C=C1CCC(C2=CCCC(C12)(C)C)(C)C InChI=1S/C15H24/c1-11-8-10-14(2,3)12-7-6-9-15(4,5)13(11)12/h7,13H,1,6,8-10H2,2-5H3 1,1,5,5-tetramethyl-4-methylidene-3,4a,6,7-tetrahydro-2H-naphthalene 204.19 5321892 BXGC0022449 Vitamin B2 C17H20N4O6 AUNGANRZJHBGPY-MBNYWOFBSA-N OC[C@@H]([C@@H]([C@@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2O)C)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 376.14 6759 CHEMBL1397833 BXGC0022450 Gallicynoic Acid D C18H30O4 ABCUJZSRBYAWAE-CDLZWKSISA-N CCCC[C@H](C#C[C@H](/C=C\CCCCCCCC(=O)O)O)O InChI=1S/C18H30O4/c1-2-3-11-16(19)14-15-17(20)12-9-7-5-4-6-8-10-13-18(21)22/h9,12,16-17,19-20H,2-8,10-11,13H2,1H3,(H,21,22)/b12-9-/t16-,17+/m1/s1 (Z,11S,14R)-11,14-dihydroxyoctadec-9-en-12-ynoic acid 310.21 24800194 BXGC0022451 Decyl dichloroacetate C12H22Cl2O2 ZMLAQDPXQKQOGC-UHFFFAOYSA-N CCCCCCCCCCOC(=O)C(Cl)Cl InChI=1S/C12H22Cl2O2/c1-2-3-4-5-6-7-8-9-10-16-12(15)11(13)14/h11H,2-10H2,1H3 decyl 2,2-dichloroacetate 268.1 522796 BXGC0022452 n.a C29H52O2 DCWXKWMWPSIAIY-RBVRFEOHSA-N CCCCCCCC/C=C\CCCCCCCCCCCCC[C@@H]1CC(=O)C=C(O1)C InChI=1S/C29H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-26-28(30)25-27(2)31-29/h10-11,25,29H,3-9,12-24,26H2,1-2H3/b11-10-/t29-/m1/s1 432.4 BXGC0022453 2-Hydroxy-4-oxoisophorone C9H12O3 BSRFZJMVFOPNKR-UHFFFAOYSA-N O=C1CC(C)(C)C(=O)C(=C1O)C InChI=1S/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h11H,4H2,1-3H3 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione 168.08 37246 BXGC0022454 n.a C20H18O7 UFWHTSBKDGUFOX-OAHLLOKOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc2c(c1)C[C@H](C(O2)(C)C)O InChI=1S/C20H18O7/c1-20(2)15(23)6-10-5-9(3-4-13(10)27-20)19-18(25)17(24)16-12(22)7-11(21)8-14(16)26-19/h3-5,7-8,15,21-23,25H,6H2,1-2H3/t15-/m1/s1 370.11 BXGC0022455 n.a C20H32O QZIWEZUJYZIRFB-JCHRQXLOSA-N O=C/C=C(\CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C InChI=1S/C20H32O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,14,17-18H,2,6-10,12-13H2,1,3-5H3/b15-11-/t17-,18-,20+/m0/s1 288.25 BXGC0022456 n.a C20H32O3 LHFRWJDSLFOXLZ-VOWNWEJOSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C=O)O)\C InChI=1S/C20H32O3/c1-14(10-12-21)5-7-16-15(2)6-8-17-19(16,3)11-9-18(23)20(17,4)13-22/h10,13,16-18,21,23H,2,5-9,11-12H2,1,3-4H3/b14-10+/t16-,17+,18+,19+,20+/m0/s1 320.24 BXGC0022457 2-Ethylbenzylalcohol C9H12O SBUIQTMDIOLKAL-UHFFFAOYSA-N OCc1ccccc1CC InChI=1S/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3 (2-ethylphenyl)methanol 136.09 5225083 12M CHEMBL386156 BXGC0022458 Licoflavone B C25H26O4 GLDVIKFETPAZNV-UHFFFAOYSA-N CC(=CCc1cc2c(=O)cc(oc2cc1O)c1ccc(c(c1)CC=C(C)C)O)C InChI=1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3 7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one 390.18 11349817 CHEMBL3125437 BXGC0022459 JujubosideB C52H84O21 GFOFQZZEGDPXTG-ZHUYPZMKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CCC3([C@H](C2(C)C)CC[C@@]2([C@H]3CCC3C2C[C@]24[C@@H]3[C@@](C)(O)C[C@](O4)(OC2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H84O21/c1-22(2)15-52-20-50(8,63)42-24-9-10-30-48(6,25(24)16-51(42,73-52)21-66-52)13-11-29-47(4,5)31(12-14-49(29,30)7)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-6 1044.55 45358134 BXGC0022460 Glaucoside H C47H72O20 PNOYMYGRNNZTRO-PPNWFFGZSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C InChI=1S/C47H72O20/c1-20-41(65-36-15-31(56-7)43(22(3)61-36)67-45-40(53)39(52)38(51)32(17-48)64-45)27(49)13-34(59-20)66-42-21(2)60-35(14-30(42)55-6)62-29-12-24-9-10-25-26(46(24,4)16-28(29)50)11-8-23-18-57-47(5)37(23)33(19-58-47)63-44(25)54/h9,18,20-22,25-4 956.46 101400640 BXGC0022461 Isodalbergin C16H12O4 JHRWCFFXJIFILI-UHFFFAOYSA-N COc1cc2c(cc1O)oc(=O)cc2c1ccccc1 InChI=1S/C16H12O4/c1-19-15-7-12-11(10-5-3-2-4-6-10)8-16(18)20-14(12)9-13(15)17/h2-9,17H,1H3 7-hydroxy-6-methoxy-4-phenylchromen-2-one 268.07 5318543 BXGC0022462 isoatriplicolide tiglate C20H22O6 BITFKDUCQOBZDL-KZSDYASMSA-N C/C=C(/C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C)C[C@@H]2[C@@H]1C(=C)C(=O)O2)\C InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6,8,14-15,17H,3-4,7,9H2,1-2,5H3/b10-6+/t14-,15-,17+,20-/m1/s1 358.14 73350425 50433419 CHEMBL2380787 BXGC0022463 Thellungianin F C14H18O2 QVAWDXCSFUFEAT-XQRVVYSFSA-N C/C=C\c1ccc(cc1)OC(=O)C(CC)C InChI=1S/C14H18O2/c1-4-6-12-7-9-13(10-8-12)16-14(15)11(3)5-2/h4,6-11H,5H2,1-3H3/b6-4- [4-[(Z)-prop-1-enyl]phenyl] 2-methylbutanoate 218.13 5321930 BXGC0022464 3-Methylbutyl isothiocyanate C6H11NS JATNWMBUDXLMEO-UHFFFAOYSA-N CC(CCN=C=S)C InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3 1-isothiocyanato-3-methylbutane 129.06 79086 BXGC0022465 2,6-DIMETHYLOCTANE C10H22 ZALHPSXXQIPKTQ-UHFFFAOYSA-N CCC(CCCC(C)C)C InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3 2,6-dimethyloctane 142.17 16319 BXGC0022466 Alpha-Terthienylmethanol C13H10OS3 WAYZWWNNJZMQCQ-UHFFFAOYSA-N OCc1ccc(s1)c1ccc(s1)c1cccs1 InChI=1S/C13H10OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-7,14H,8H2 [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol 277.99 454740 50035705 CHEMBL90170 BXGC0022467 Cyclotropine C8H13NO YMPUMGQNTHXZLD-UHFFFAOYSA-N O1CN2C3CC1CC2CC3 InChI=1S/C8H13NO/c1-2-7-4-8-3-6(1)9(7)5-10-8/h6-8H,1-5H2 139.1 86063784 BXGC0022468 2-(2-Hydroxyphenethyl)-6-hydroxychromone C17H14O4 WSKFJNGZYYOXNY-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)cc(o2)CCc1ccccc1O InChI=1S/C17H14O4/c18-12-6-8-17-14(9-12)16(20)10-13(21-17)7-5-11-3-1-2-4-15(11)19/h1-4,6,8-10,18-19H,5,7H2 6-hydroxy-2-[2-(2-hydroxyphenyl)ethyl]chromen-4-one 282.09 11076893 BXGC0022469 n.a C55H92O22 FOSCLSOVGLTOKV-PDGWJZQDSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O)C)O[C@H]2CC[C@@]3([C@@H]([C@@]2(C)CO)CC[C@]2([C@H]3[C@@H](OC)C=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)C)C)[C@H]([C@@ InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17- 1104.61 BXGC0022470 n.a C20H18O7 FTIOESRDDTYYEC-LJQANCHMSA-N COc1ccc(cc1O)CC1=C(COC1=O)[C@@H](c1ccc2c(c1)OCO2)O InChI=1S/C20H18O7/c1-24-16-4-2-11(7-15(16)21)6-13-14(9-25-20(13)23)19(22)12-3-5-17-18(8-12)27-10-26-17/h2-5,7-8,19,21-22H,6,9-10H2,1H3/t19-/m1/s1 3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3-hydroxy-4-methoxyphenyl)methyl]-2H-furan-5-one 370.11 21592358 BXGC0022471 n.a C50H76O21 GUQRPJIGNVZDMJ-YJBCGFAESA-N CC(=O)O[C@H]1C[C@@](C)(C[C@@H]2[C@@]1(C)CC[C@]1([C@@H]2C=C[C@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)C[C@@H](CC1(C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)O)C)C(=O)O InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-22-16-45(3,4)25-12-13-50(9)26(48(25,7)17-22)11-10-23-24-18-46(5,44(63)64)19-27(66-21(2)51)47(24,6)14-15-49(23,50)8/h10-11, 1012.49 BXGC0022472 n.a C21H38O6 YVYUFXNUBVUJMU-QXLPULITSA-N C[C@H]1O[C@@H](OC([C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@H]([C@@H]3C)O)(C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H38O6/c1-11-6-7-15(22)12(2)21(11)9-8-14(10-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h11-19,22-25H,6-10H2,1-5H3/t11-,12-,13+,14+,15+,16-,17-,18+,19-,21-/m0/s1 386.27 BXGC0022473 n.a C44H58O27 WJBAXOQGAMJFTL-FQGZMJKXSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO[C@]4(CO[C@]5(CO)O[C@@H]([C@H]([C@@H]5OC(=O)/C=C/c5ccc(c(c5)OC)O)O)CO)O[C@@H]([C@H]([C@@H]4O)O)CO)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C44H58O27/c1-61-24-11-20(3-7-22(24)49)5-9-30(51)63-16-29-32(53)36(57)37(58)41(66-29)71-44(39(60)34(55)27(14-46)70-44)19-65-43(38(59)33(54)26(13-45)69-43)18-64-42(17-48)40(35(56)28(15-47)68-42)67-31(52)10-6-21-4-8-23(50)25(12-21)62-2/h3-12,26-29,3 1018.32 BXGC0022474 Epigallocatechin C15H14O7 XMOCLSLCDHWDHP-WPZCJLIBSA-N Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)C(Cc2c(c1)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12?,15-/m1/s1 (2R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 306.07 12309543 BXGC0022475 3-oxo-23-hydroxyurs-12-en-28-oic acid C30H46O4 RWFVBIQKMCLKMM-CARKBDGISA-N OC[C@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-22,24,31H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,24+,26+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 470.34 14396856 CHEMBL1773215 BXGC0022476 n.a C17H19NO2 BLJZJGBAGDQSHC-BBRMVZONSA-N CN[C@H]([C@@H](c1ccccc1)OC(=O)c1ccccc1)C InChI=1S/C17H19NO2/c1-13(18-2)16(14-9-5-3-6-10-14)20-17(19)15-11-7-4-8-12-15/h3-13,16,18H,1-2H3/t13-,16-/m0/s1 269.14 BXGC0022477 QSPL 182 C11H22O2 IDWULKZGRNHZNR-JTQLQIEISA-N O=CC[C@H](CCCC(OC)(C)C)C InChI=1S/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h9-10H,5-8H2,1-4H3/t10-/m0/s1 (3S)-7-methoxy-3,7-dimethyloctanal 186.16 6999891 BXGC0022478 (?)-alpha-Calacorene C15H20 CUUMXRBKJIDIAY-CYBMUJFWSA-N CC([C@H]1CC=C(c2c1cc(C)cc2)C)C InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m1/s1 (1R)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene 200.16 71353669 BXGC0022479 Kingianoside K C44H68O17 BSGKCEAVSSADJL-HJHSQOMBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC(=O)[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C44H68O17/c1-18-6-11-44(54-17-18)19(2)30-26(61-44)14-24-29-23(8-10-43(24,30)5)42(4)9-7-22(12-21(42)13-25(29)47)56-41-38(60-39-35(52)33(50)31(48)20(3)55-39)36(53)37(28(16-46)58-41)59-40-34(51)32(49)27(15-45)57-40/h13,18-20,22-24,26-41,45-46,48-53H 868.45 101518164 BXGC0022480 trans-.alpha.-Bergamotol C15H24O JGINTSAQGRHGMG-MNWSMPJUSA-N OC/C(=C\CC[C@]1(C)C2CC=C(C1C2)C)/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-/t13?,14?,15-/m1/s1 (Z)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methylpent-2-en-1-ol 220.18 91747487 BXGC0022481 n.a C32H36O8 VBQORGWIQRXQDM-XGYNVCIRSA-N COc1c(OC)cc2c(c1OC(=O)/C=C/c1ccccc1)c1c(cc(c(c1OC)OC)OC)C[C@]([C@@H](C2)C)(C)O InChI=1S/C32H36O8/c1-19-15-21-16-23(35-3)29(38-6)31(40-25(33)14-13-20-11-9-8-10-12-20)26(21)27-22(18-32(19,2)34)17-24(36-4)28(37-5)30(27)39-7/h8-14,16-17,19,34H,15,18H2,1-7H3/b14-13+/t19-,32+/m1/s1 548.24 BXGC0022482 guanidine CH5N3 ZRALSGWEFCBTJO-BJUDXGSMSA-N N[11C](=N)N InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/i1-1 guanidine 59.05 451298 BXGC0022483 n.a C53H44O34 BINTVXYUTGAVOB-GKFNQUMKSA-N OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(c(c2Oc2cc(cc(c2O)O)C(=O)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]3[C@@H]2OC(=O)c2cc(O)c(c(c2c2cc(C(=O)O3)c(O)c(c2O)O)O)O)O)O)O)[C@H](C[C@H]1O)OC(=O)c1cc(O)c(c(c1c1ccc(c(c1O)O)O)O)O InChI=1S/C53H44O34/c54-10-27-20(57)9-26(81-48(76)15-6-22(59)36(67)40(71)29(15)13-1-2-19(56)35(66)31(13)62)52(82-27)87-51(79)18-8-24(61)38(69)43(74)44(18)80-25-4-12(3-21(58)34(25)65)47(75)86-53-46-45(39(70)28(11-55)83-53)84-50(78)17-5-14(32(63)42(73)33(17) 1224.17 BXGC0022484 calyxin G C35H34O8 JHPJOKVLYIDVMB-GLUDPULISA-N COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)O)C1C[C@H](CCc2ccc(cc2)O)O[C@H](C1)c1ccc(cc1)O InChI=1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23?,27-,30+,31?/m0/s1 7-hydroxy-2-(4-hydroxyphenyl)-8-[(2R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-5-methoxy-2,3-dihydrochromen-4-one 582.23 42608059 BXGC0022485 Heracleninprangenin C16H14O5 CTJZWFCPUDPLME-UHFFFAOYSA-N O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1 InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3 9-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one 286.08 182251 CHEMBL346814 BXGC0022486 3-P-O-Coumaroyl-3',4',6'-O-Triacetyl Sucrose C27H34O16 UZVXGFFYDMWFAY-FWAKUVGUSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(CO)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C InChI=1S/C27H34O16/c1-13(30)37-11-19-23(38-14(2)31)24(39-15(3)32)22(36)26(40-19)43-27(12-29)25(21(35)18(10-28)42-27)41-20(34)9-6-16-4-7-17(33)8-5-16/h4-9,18-19,21-26,28-29,33,35-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23-,24-,25+,26-,27+/m1/s1 [(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 614.18 71580473 CHEMBL3262771 BXGC0022487 n.a C13H16O4 PDCPZHJWRVFINH-UHFFFAOYSA-N CCCCc1c(C)ccc(c1C(=O)O)C(=O)O InChI=1S/C13H16O4/c1-3-4-5-9-8(2)6-7-10(12(14)15)11(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17) 3-butyl-4-methylphthalic acid 236.1 70153369 BXGC0022488 Siphonein C52H76O5 UERRVASYDCUNEJ-SLVWFMFBSA-N CCCCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C)\C)/C(=O)CC1=C(C)C[C@H](CC1(C)C)O InChI=1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19 [(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]acetyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (E)-dodec-2-enoate 780.57 16061273 BXGC0022489 n.a C36H58O8 KMKFOIBUKYMVRJ-ZEFSPQNOSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@H]2[C@]4(C)CC[C@@H](C2(C)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-41H,9-19H2,1-7H3/t21-,22+,23+,24-,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1 618.41 129371829 BXGC0022490 Alisol B monoacetate C32H50O5.C2H4O2 WMXVAVICMBHNJA-SMZLEHDLSA-M CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2C[C@H](O)C3[C@]([C@]2(CC1)C)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C.[O-]C(=O)C InChI=1S/C32H50O5.C2H4O2/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9;1-2(3)4/h18,22-24,26-27,34H,10-17H2,1-9H3;1H3,(H,3,4)/p-1/t18-,22+,23+,24?,26?,27-,30+,31+,32+;/m1./s1 [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate;acetate 514.37 45479860 BXGC0022491 2-Methylbutyl propionate C8H16O2 MVJLYXCJBPXRCY-UHFFFAOYSA-N CCC(COC(=O)CC)C InChI=1S/C8H16O2/c1-4-7(3)6-10-8(9)5-2/h7H,4-6H2,1-3H3 2-methylbutyl propanoate 144.12 102817 BXGC0022492 scirpusin A C28H22O7 VJVQHVVOEFJLIO-DAFODLJHSA-N Oc1cc(/C=C/c2ccc(cc2)O)c2c(c1)OC(C2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+ 4-[3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol 470.14 5458896 CHEMBL478595 BXGC0022493 n.a C42H64O20 JKEHOXKBDXEQQR-UAOURDFDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)OC[C@H](CCC[C@H](CCOC(=O)C2=CO[C@H]([C@H]3[C@@H]2C[C@@H](C3=C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H64O20/c1-17(8-9-55-37(53)23-15-57-39(29-19(3)25(45)10-21(23)29)61-41-35(51)33(49)31(47)27(12-43)59-41)6-5-7-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)11-22(24)30)62-42-36(52)34(50)32(48)28(13-44)60-42/h15-18,20-22,25-36,39-52H,3,5-14H2,1-2,4 888.4 BXGC0022494 Isorhamnetin-3-arabinoglucoside C27H30O16 ZQJYNVLDGVALIX-NWIHFCHZSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1OC1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)30)23-25(19(34)17-12(31)5-10(29)6-15(17)40-23)43-27-22(37)20(35)24(16(7-28)41-27)42-26-21(36)18(33)13(32)8-39-26/h2-6,13,16,18,20-22,24,26-33,35-37H,7-8H2,1H3/t13-,16-,18+,20-,21-,22-,24-,26?,27+/m1/s1 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 610.15 5318640 BXGC0022495 N-formylbenzamide C8H7NO2 QHUSAWABXWPYLB-UHFFFAOYSA-N OC=NC(=O)c1ccccc1 InChI=1S/C8H7NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-6H,(H,9,10,11) N-formylbenzamide 149.05 151196 BXGC0022496 Flindersiamine C14H11NO5 IMJCEVWDXKCHOI-UHFFFAOYSA-N COc1c2OCOc2cc2c1nc1occc1c2OC InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3 273.06 68221 CHEMBL503519 BXGC0022497 (+)-Miliusane I C19H28O5 RNXGMPDMYPADJI-JJRQFJOQSA-N CO[C@@H]1CC(=O)[C@]2(C[C@@H]1O)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)\C InChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15+,17+,19-/m0/s1 (1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione 336.19 11493762 CHEMBL381302 BXGC0022498 FGPDTARJOXRWJD-RRFJBIMHSA- C15H24O FGPDTARJOXRWJD-RRFJBIMHSA-N C=C1CC[C@H]([C@]2([C@H]1CC(=CC2)C(C)C)C)O InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h7,10,13-14,16H,3,5-6,8-9H2,1-2,4H3/t13-,14+,15+/m0/s1 (1R,4aS,8aR)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-ol 220.18 11435962 BXGC0022499 n.a C21H20O12 NVUHNNHRBAHSFM-RQUKQETFSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(O)c(cc2O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-16-18(28)19(29)20(30)21(33-16)31-7-1-12(26)17-13(27)5-14(32-15(17)2-7)8-3-10(24)11(25)4-9(8)23/h1-5,16,18-26,28-30H,6H2/t16-,18-,19+,20-,21-/m0/s1 464.1 BXGC0022500 dalpanol C23H24O7 UJRXJHPYROZVGI-AQNXPRMDSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(O)(C)C InChI=1S/C23H24O7/c1-23(2,25)19-8-13-14(29-19)6-5-11-21(24)20-12-7-16(26-3)17(27-4)9-15(12)28-10-18(20)30-22(11)13/h5-7,9,18-20,25H,8,10H2,1-4H3/t18-,19-,20+/m1/s1 412.15 182000 CHEMBL518129 BXGC0022501 n.a C7H12OS3 LHHYEJCLCDLZBV-ZPMKCOPCSA-N C[S@](=O)/C=C/CSSCC=C InChI=1S/C7H12OS3/c1-3-5-9-10-6-4-7-11(2)8/h3-4,7H,1,5-6H2,2H3/b7-4+/t11-/m0/s1 208.01 BXGC0022502 n.a C20H24O6 AQTZWMJGAOIWFV-BXTJHSDWSA-N COc1cc(ccc1O)C[C@H]1[C@H](O)OC[C@@H]1Cc1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,20-23H,7-8,11H2,1-2H3/t14-,15+,20+/m0/s1 (2R,3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol 360.16 25202931 CHEMBL575225 BXGC0022503 3-hydroxydiploptene C30H50O VWYANPOOORUCFJ-MBVQSDBHSA-N CC([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC=C2[C@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 (3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 426.39 12305182 BXGC0022504 robinlin C11H18O3 QIOYKXMTBUDZHZ-SECBINFHSA-N OCCC1=C(C)C(=O)[C@@H](CC1(C)C)O InChI=1S/C11H18O3/c1-7-8(4-5-12)11(2,3)6-9(13)10(7)14/h9,12-13H,4-6H2,1-3H3/t9-/m1/s1 (6R)-6-hydroxy-3-(2-hydroxyethyl)-2,4,4-trimethylcyclohex-2-en-1-one 198.13 10397832 CHEMBL87256 BXGC0022505 talatisamine C24H39NO5 BDCURAWBZJMFIK-QSTSZCNQSA-N COC[C@@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22-,23+,24-/m1/s1 421.28 71307576 BXGC0022506 manzacidin A C12H14BrN3O4 GIJXHAABQHRBTG-JOYOIKCWSA-N C[C@]1(COC(=O)c2cc(c[nH]2)Br)C[C@H](N=CN1)C(=O)O InChI=1S/C12H14BrN3O4/c1-12(3-9(10(17)18)15-6-16-12)5-20-11(19)8-2-7(13)4-14-8/h2,4,6,9,14H,3,5H2,1H3,(H,15,16)(H,17,18)/t9-,12+/m0/s1 (4S,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid 343.02 179267 CHEMBL1095258 BXGC0022507 Dulcisxanthone A C28H30O5 HCLKADQNTHGFRD-UHFFFAOYSA-N CC(=CCc1cc2oc3cc(O)c(c(c3c(=O)c2c2c1OC(C)(C)C=C2)O)CC=C(C)C)C InChI=1S/C28H30O5/c1-15(2)7-9-17-13-21-23(19-11-12-28(5,6)33-27(17)19)26(31)24-22(32-21)14-20(29)18(25(24)30)10-8-16(3)4/h7-8,11-14,29-30H,9-10H2,1-6H3 9,11-dihydroxy-3,3-dimethyl-5,10-bis(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one 446.21 11690875 BXGC0022508 Reiniose F C40H52O24 UTLKXLONBJLNEW-LENIYDPXSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]([C@H]2O)COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H52O24/c1-54-19-9-17(10-20(55-2)28(19)46)5-7-26(44)58-15-25-31(49)36(62-38-34(52)33(51)30(48)23(13-41)59-38)35(53)39(60-25)64-40(16-43)37(32(50)24(14-42)63-40)61-27(45)8-6-18-11-21(56-3)29(47)22(12-18)57-4/h5-12,23-25,30-39,41-43,46-53H,13-16H [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy- 916.28 10440817 CHEMBL4210558 BXGC0022509 n.a C24H16O7 ZCMYFILDXLXITL-LILWFEGDSA-N C/C=C\1/C=CC2(O1)OC1=C(c3ccc(cc3)O)C(=O)C(=O)C(=C1O2)c1ccc(cc1)O InChI=1S/C24H16O7/c1-2-17-11-12-24(29-17)30-22-18(13-3-7-15(25)8-4-13)20(27)21(28)19(23(22)31-24)14-5-9-16(26)10-6-14/h2-12,25-26H,1H3/b17-2- 416.09 BXGC0022510 leukoefdin C15H14O8 ZEACOKJOQLAYTD-ILXRZTDVSA-N Oc1cc2O[C@@H](c3cc(O)c(c(c3)O)O)[C@H]([C@@H](c2c(c1)O)O)O InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14+,15+/m1/s1 (2S,3S,4R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol 322.07 44563331 CHEMBL460265 BXGC0022511 ACon1_001834 C22H26O11 JADZPWILSJVZBO-LHBWGZIGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)c4ccccc4)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c23-8-12-15(25)16(26)17(27)21(31-12)32-20-13-11(6-7-29-20)14(24)18-22(13,33-18)9-30-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12-,13-,14+,15-,16+,17-,18+,20+,21+,22-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl benzoate 466.15 23846544 BXGC0022512 n.a C24H31ClO8 MPASIZKJSCYVKP-XNCWFYBWSA-N CC(=O)O[C@H]1[C@H]2[C@@H](C)[C@H](O)C=C[C@]2(C)[C@H](/C=C\C(=C)[C@@H]([C@H]2[C@@]1(O)[C@@H](C)C(=O)O2)Cl)OC(=O)C InChI=1S/C24H31ClO8/c1-11-7-8-17(31-14(4)26)23(6)10-9-16(28)12(2)18(23)20(32-15(5)27)24(30)13(3)22(29)33-21(24)19(11)25/h7-10,12-13,16-21,28,30H,1H2,2-6H3/b8-7-/t12-,13-,16+,17-,18+,19-,20-,21-,23+,24+/m0/s1 482.17 23426428 BXGC0022513 C19-H22-O6 C19H22O6 GWZZKJQYTUFZHD-FUHWJXTLSA-N CC(CC(=O)O[C@@H]1[C@@H](O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3/t16-,18+/m0/s1 [(9R,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate 346.14 14055879 BXGC0022514 Pityriazole C21H14N2O3 UPORVYGDZIGCGB-UHFFFAOYSA-N OC(=O)c1cc2c(c(c1O)c1c[nH]c3c1cccc3)[nH]c1c2cccc1 InChI=1S/C21H14N2O3/c24-20-14(21(25)26)9-13-11-5-2-4-8-17(11)23-19(13)18(20)15-10-22-16-7-3-1-6-12(15)16/h1-10,22-24H,(H,25,26) 2-hydroxy-1-(1H-indol-3-yl)-9H-carbazole-3-carboxylic acid 342.1 10291090 CHEMBL4060788 BXGC0022515 n.a C34H48O16 DRHKDFGFSWXVMZ-JOSMTXAFSA-N OC[C@H]1O[C@@H](O[C@@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H48O16/c1-12(2)13(3)8-19(36)50-24-26-33-11-46-34(26,31(44)45-6)28(42)23(40)25(33)32(5)15(9-18(33)49-29(24)43)14(4)7-16(27(32)41)47-30-22(39)21(38)20(37)17(10-35)48-30/h7-8,12,15-18,20-28,30,35,37-42H,9-11H2,1-6H3/b13-8+/t15-,16+,17+,18+,20+,21 712.29 BXGC0022516 2,3-dihydroxy-1,3,5(10),8-tetra-ene-6-(2'-hydroxyethyl)-24-nor-D-A-friedooleanane-29-oic acid C31H44O5 UZTWKCSXTUDYPH-POEAZOMSSA-N CC([C@H]1C=C2[C@@](c3c1c(C)c(O)c(c3)O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)O)C)C)O InChI=1S/C31H44O5/c1-17-24-19(18(2)32)14-22-29(5,20(24)15-21(33)25(17)34)11-13-31(7)23-16-28(4,26(35)36)9-8-27(23,3)10-12-30(22,31)6/h14-15,18-19,23,32-34H,8-13,16H2,1-7H3,(H,35,36)/t18?,19-,23-,27-,28-,29+,30-,31+/m1/s1 (2R,4aS,6aR,6aS,8S,14aS,14bR)-10,11-dihydroxy-8-(1-hydroxyethyl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid 496.32 21593290 BXGC0022517 2-Deacetoxydeoxyparguerol C20H31BrO2 IGLIAOHRQDMKEI-UBXGAJKGSA-N OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)C2)Br InChI=1S/C20H31BrO2/c1-18(17(21)11-22)6-5-14-13(10-18)15(23)8-16-19(14,2)7-4-12-9-20(12,16)3/h5,12-13,15-17,22-23H,4,6-11H2,1-3H3/t12-,13-,15-,16+,17+,18+,19+,20+/m1/s1 (1aS,1bR,3R,3aR,5S,7bR,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-3-ol 382.15 14891056 BXGC0022518 2-(4-Hydroxyphenethyl)-6-hydroxychromone C17H14O4 ZEEYITCRNXWBJA-UHFFFAOYSA-N Oc1ccc(cc1)CCc1cc(=O)c2c(o1)ccc(c2)O InChI=1S/C17H14O4/c18-12-4-1-11(2-5-12)3-7-14-10-16(20)15-9-13(19)6-8-17(15)21-14/h1-2,4-6,8-10,18-19H,3,7H2 6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]chromen-4-one 282.09 11087237 BXGC0022519 n.a C21H30O5 LNZGSCAHRLPKJP-GQIULXPASA-N O=CC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)CO InChI=1S/C21H30O5/c1-12-13-4-5-14-20(11-23)7-3-6-19(2,8-9-22)15(20)10-16(24)21(14,17(12)25)18(13)26/h9,13-16,18,23-24,26H,1,3-8,10-11H2,2H3/t13-,14-,15+,16+,18+,19+,20+,21-/m0/s1 362.21 BXGC0022520 Ethyl cyclohexylacetate C10H18O2 ZBDAMDWKXGTKBT-UHFFFAOYSA-N CCOC(=O)CC1CCCCC1 InChI=1S/C10H18O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3 ethyl 2-cyclohexylacetate 170.13 21595 BXGC0022521 4-(4-Hydroxy-3-methoxybenzyl)-2-butanone C12H16O3 GSNZRKKZTDECQE-UHFFFAOYSA-N COc1cc(CCCC(=O)C)ccc1O InChI=1S/C12H16O3/c1-9(13)4-3-5-10-6-7-11(14)12(8-10)15-2/h6-8,14H,3-5H2,1-2H3 5-(4-hydroxy-3-methoxyphenyl)pentan-2-one 208.11 91206832 BXGC0022522 n.a C26H32O12 VXYKGOAXVHSLDD-QUPZAGOASA-N OC[C@H]1O[C@H](Oc2ccc(cc2OC)C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23-,24-,26-/m0/s1 536.19 BXGC0022523 chimaphilin C12H10O2 YZACZIYTZCJVSN-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)C(=CC2=O)C InChI=1S/C12H10O2/c1-7-3-4-9-10(5-7)12(14)8(2)6-11(9)13/h3-6H,1-2H3 2,7-dimethylnaphthalene-1,4-dione 186.07 101211 CHEMBL495277 BXGC0022524 Isopiline C18H19NO3 XLXSXOHBVGWKMT-CYBMUJFWSA-N COc1c(O)c2c3ccccc3C[C@@H]3c2c(c1OC)CCN3 InChI=1S/C18H19NO3/c1-21-17-12-7-8-19-13-9-10-5-3-4-6-11(10)15(14(12)13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/t13-/m1/s1 (6aR)-2,3-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol 297.14 13891896 50292445 CHEMBL508011 BXGC0022525 Atractylenolactam C15H19NO RXTVBISZHPGQKT-SWLSCSKDSA-N C=C1CCC[C@]2([C@H]1CC1=C(C)C(=NC1=C2)O)C InChI=1S/C15H19NO/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(17)16-13/h8,12H,1,4-7H2,2-3H3,(H,16,17)/t12-,15+/m0/s1 (4aS,8aS)-3,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydrobenzo[f]indol-2-one 229.15 101707484 BXGC0022526 LICOAGROCARPIN C21H22O4 NYWUHXBEDBSRQB-UWJYYQICSA-N COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2CC=C(C)C)O InChI=1S/C21H22O4/c1-12(2)4-6-15-18(22)9-8-16-20(15)24-11-17-14-7-5-13(23-3)10-19(14)25-21(16)17/h4-5,7-10,17,21-22H,6,11H2,1-3H3/t17-,21-/m0/s1 (6aR,11aR)-9-methoxy-4-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol 338.15 15840593 CHEMBL2437361 BXGC0022527 Symplocososide C C66H106O23 NRJDYTBXPQINHA-BZNXCVIUSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C InChI=1S/C66H106O23/c1-14-16-26-81-57(80)51-49(86-58-46(74)44(72)38(30-68)83-58)48(76)50(87-59-47(75)45(73)43(71)37(29-67)82-59)60(88-51)84-41-23-24-63(11)39(62(41,9)10)22-25-64(12)40(63)21-20-35-36-28-61(7,8)54(85-42(70)27-33(5)19-17-18-32(3)4)55(89-56(7 butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahyd 1266.71 21574247 CHEMBL499214 BXGC0022528 Costol C15H24O FKWGZOFNSIESOX-QLFBSQMISA-N OCC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)CCC2)C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3/t13-,14+,15-/m1/s1 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol 220.18 12304105 BXGC0022529 Benzyl tiglate C12H14O2 QRGSTISKDZCDHV-XCVCLJGOSA-N C/C=C(/C(=O)OCc1ccccc1)\C InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+ benzyl (E)-2-methylbut-2-enoate 190.1 250096 CHEMBL3186295 BXGC0022530 acutumine C19H24ClNO6 FSXRARBVZZKCGJ-QTDHTUKWSA-N COC1=CC(=O)[C@]2([C@@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CCN1C)CC(=O)C(=C3OC)OC InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17+,18+,19-/m0/s1 397.13 101286230 BXGC0022531 n.a C21H34O9 DQHHPAKUNFZVIQ-ALMOYXMRSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]([C@H]3[C@@]2(C)CC[C@@H]2[C@@H]3OC(=O)[C@H]2C)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O9/c1-9-10-4-6-20(2)12(5-7-21(3,27)17(20)16(10)30-18(9)26)29-19-15(25)14(24)13(23)11(8-22)28-19/h9-17,19,22-25,27H,4-8H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16-,17+,19-,20-,21+/m0/s1 430.22 BXGC0022532 n.a C17H24O4 QAJQSFVKZGNURU-WUSAYZOBSA-N OC[C@]1(C)C[C@H]2[C@H]1CC(=O)/C(=C\CCC2=C)/COC(=O)C InChI=1S/C17H24O4/c1-11-5-4-6-13(9-21-12(2)19)16(20)7-15-14(11)8-17(15,3)10-18/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15-,17+/m1/s1 292.17 BXGC0022533 Lactupicrinal C23H20O7 JRVDJWWCTWHLPD-XGARDCMYSA-N O=CC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O InChI=1S/C23H20O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9-10,17,20-22,25H,2,7-8H2,1H3/t17-,20+,21-,22-/m0/s1 [(3aR,4S,9aS,9bR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 408.12 101122883 BXGC0022534 Galcatin C21H24O4 KLVQONDOFFKFBN-BHVCSQLQSA-N COc1cc(ccc1OC)[C@@H]1[C@@H](C)[C@H](C)Cc2c1cc1OCOc1c2 InChI=1S/C21H24O4/c1-12-7-15-9-19-20(25-11-24-19)10-16(15)21(13(12)2)14-5-6-17(22-3)18(8-14)23-4/h5-6,8-10,12-13,21H,7,11H2,1-4H3/t12-,13+,21+/m1/s1 340.17 15559452 CHEMBL3290509 BXGC0022535 indoxyl-3-O-(6'-O-malonyl-beta-D-ribohexo-3-ulopyranoside) C17H17NO9 HZZHOGRFRUCYQW-UHFFFAOYSA-N OC(=O)CC(=O)OCC1OC(Oc2c[nH]c3c2cccc3)C(C(=O)C1O)O InChI=1S/C17H17NO9/c19-12(20)5-13(21)25-7-11-14(22)15(23)16(24)17(27-11)26-10-6-18-9-4-2-1-3-8(9)10/h1-4,6,11,14,16-18,22,24H,5,7H2,(H,19,20) 3-[[3,5-dihydroxy-6-(1H-indol-3-yloxy)-4-oxooxan-2-yl]methoxy]-3-oxopropanoic acid 379.09 49771191 86105 BXGC0022536 n.a C55H66O30 PXMBERHODRABQI-KBNCVXDBSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C55H66O30/c1-25(58)74-22-36-47(81-52-44(68)42(66)40(64)34(20-56)77-52)43(67)45(69)53(78-36)82-49-46(70)54(79-37(23-75-26(2)59)48(49)80-39(63)17-13-28-11-15-31(61)33(19-28)73-4)85-55(24-76-38(62)16-12-27-10-14-30(60)32(18-27)72-3)50(41(65)35(21-57 [(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxa 1206.36 10374132 BXGC0022537 Quercitrin 4'-O-alpha-L-rhamnopyranoside C27H30O15 LSXRXFWRYBBFTA-BJBZVNFPSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)41-14-4-3-10(5-12(14)29)24-25(42-27-23(37)21(35)18(32)9(2)39-27)19(33)16-13(30)6-11(28)7-15(16)40-24/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 594.16 100998069 BXGC0022538 n.a C28H42O4 UUGCGHAFZPEHIC-MMGFMYNLSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CCC1=C(C(=O)[C@H](C[C@H]21)O)C)C)C InChI=1S/C28H42O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h15,18-21,24,29,32H,7-14H2,1-6H3/t15-,18+,19+,20+,21-,24-,25+,26-,27-,28+/m1/s1 442.31 BXGC0022539 2-(2-Methoxy-3,5-dibromophenoxy)-3,4,5-tribromophenol C13H7Br5O3 LWXUPDPSLGLZAL-UHFFFAOYSA-N COc1c(cc(cc1Br)Br)Oc1c(O)cc(c(c1Br)Br)Br InChI=1S/C13H7Br5O3/c1-20-12-7(16)2-5(14)3-9(12)21-13-8(19)4-6(15)10(17)11(13)18/h2-4,19H,1H3 3,4,5-tribromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol 605.63 23246249 CHEMBL220619 BXGC0022540 n.a C16H14O6 YNYGAMJOLICYES-CQSZACIVSA-N COc1cc(O)cc(c1)[C@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C16H14O6/c1-21-11-3-8(2-9(17)4-11)14-7-13(20)16-12(19)5-10(18)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m1/s1 302.08 BXGC0022541 GINSENOSIDE A1 C42H72O14 JBGYSAVRIDZNKA-GSXRAQGCSA-N OCC1OC(O[C@H]2C[C@]3(C)C([C@@]4(C2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19?,20-,21+,22-,23?,24?,25 2-[2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 800.49 5458669 BXGC0022542 Asperuloside C19H24O11 DHWBTJZWWBYHEM-KPZVBSQOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3C4[C@H]2C(=C[C@]4(C)OC3=O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H24O11/c1-7(21)26-5-8-3-19(2)12-9(16(25)30-19)6-27-17(11(8)12)29-18-15(24)14(23)13(22)10(4-20)28-18/h3,6,10-15,17-18,20,22-24H,4-5H2,1-2H3/t10-,11-,12?,13-,14+,15-,17+,18+,19+/m1/s1 428.13 11968866 BXGC0022543 Granaxylocarpin B C32H38O10 ZBJPDPDKXYNWFV-PQAYMIJJSA-N C/C=C(/C(=O)O[C@@H]([C@@]1(O)C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)C1=CC(C)(C)[C@@H]([C@H](C1=O)C)CC(=O)OC)\C InChI=1S/C32H38O10/c1-8-17(2)29(37)42-28(20-15-30(4,5)21(13-24(34)39-7)18(3)26(20)36)32(38)22-14-25(35)41-27(19-10-12-40-16-19)31(22,6)11-9-23(32)33/h8,10,12,14-16,18,21,27-28,38H,9,11,13H2,1-7H3/b17-8+/t18-,21-,27+,28-,31-,32+/m1/s1 [(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] (E)-2-methylbut-2-enoate 582.25 16216542 CHEMBL390119 BXGC0022544 Digoxin C41H64O14 LTMHDMANZUZIPE-PUGKRICDSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tet 780.43 2724385 DB00390 DGX 46355 CHEMBL1751 BXGC0022545 n.a C35H51NO10 YBCOIJNAMJAFSO-XZGMNLBKSA-N CCO[C@]12C[C@H](OC)[C@@]3([C@@H]([C@H]1[C@@H](C3)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@](CN4CC)(COC)[C@@H](C[C@@H]3OC)O)OC(=O)c1ccc(cc1)OC)O InChI=1S/C35H51NO10/c1-8-36-17-32(18-40-3)22(37)14-23(42-5)35-21-15-33(39)24(43-6)16-34(45-9-2,26(29(35)36)27(44-7)28(32)35)25(21)30(33)46-31(38)19-10-12-20(41-4)13-11-19/h10-13,21-30,37,39H,8-9,14-18H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32-,3 645.35 BXGC0022546 3-(p-coumaroyl)ursolic acid C39H54O5 ZOXDAGKKDOEJBW-YVZDRRNJSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/b15-10+/t24-,25+,29+,30-,31+,33+,36+,37- (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 602.4 24203733 50242135 CHEMBL463917 BXGC0022547 Germanitrine C39H59NO11 JDCJBUJXKILORV-ALXDFGSNSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)C[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)/C(=C\C)/C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C39H59NO11/c1-9-20(4)33(43)49-28-13-14-35(7)26-15-25(48-22(6)41)31-37(35,51-39(26,28)47)16-24-23-18-40-17-19(3)11-12-27(40)36(8,45)29(23)30(42)32(38(24,31)46)50-34(44)21(5)10-2/h9,19,21,23-32,42,45-47H,10-18H2,1-8H3/b20-9-/t19-,21+,23-,24-,25+,26 717.41 101306698 BXGC0022548 Citronellol epoxide C10H20O2 KCNJNSNPPWXJGM-UHFFFAOYSA-N OCCC(CCC1OC1(C)C)C InChI=1S/C10H20O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h8-9,11H,4-7H2,1-3H3 5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol 172.15 98467 BXGC0022549 Kaempferol-3-O-rutinoside C27H30O15 RTATXGUCZHCSNG-WLPGYADJSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,23-,26+,27+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 20055286 CHEMBL398138 BXGC0022550 Nephelioside III C43H70O12 VNRAJKRWKFXCIO-XTEZVFGGSA-N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3O)O)O)O)[C@@H]2CC(CC1)(C)C)C InChI=1S/C43H70O12/c1-23(45)51-21-27-31(47)32(48)33(49)37(53-27)55-35-26(46)20-52-36(34(35)50)54-30-12-13-40(6)28(39(30,4)5)11-14-42(8)29(40)10-9-24-25-19-38(2,3)15-17-43(25,22-44)18-16-41(24,42)7/h9,25-37,44,46-50H,10-22H2,1-8H3/t25-,26+,27+,28-,29+,30-, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl ace 778.49 21575017 CHEMBL508768 BXGC0022551 Taccasteroside A C70H116O38 HJGNLNQZLLETFV-ZXFMTTNDSA-N OC[C@@H]1O[C@H](O[C@H]2[C@@H](OC(=O)[C@H]([C@@H](CC[C@H]([C@@H]3CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CC=C4[C@@]3(C)CC[C@H](C4)O[C@H]3O[C@@H](CO)[C@@H](C([C@H]3O)O)O)C)C)C)O[C@H]([C@@H]([C@@H]2O)O)CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@@H](CO)[C@@ InChI=1S/C70H116O38/c1-24(6-7-25(2)30-10-11-31-29-9-8-27-16-28(12-14-69(27,4)32(29)13-15-70(30,31)5)96-63-51(88)44(81)40(77)33(17-71)97-63)26(3)61(94)108-68-60(47(84)43(80)39(103-68)23-95-62-54(91)48(85)57(36(20-74)100-62)104-64-52(89)45(82)41(78)34(18-72 [(2R,3R,4S,5R,6S)-3-[(2R,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(h 1564.71 101352945 BXGC0022552 trans-Lycopene C40H56 OAIJSZIZWZSQBC-LWRKPGOESA-N C/C(=C/C=C/C=C(\C=C\C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)/C)/C=C/C=C(\C=C\C=C(/CCC=C(C)C)\C)/C InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21-,36-22-,37-27-,38-28-,39-29-,40-30- (6Z,8E,10Z,12E,14Z,16E,18Z,20E,22Z,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene 536.44 54603520 CHEMBL1984187 BXGC0022553 n.a C28H44O4 NKIBWRQJNVXXRD-PEUVETALSA-N OC(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H]([C@H]2C)OC(=O)C)C)C InChI=1S/C28H44O4/c1-17(6-9-24(30)31)20-10-12-26(5)23-8-7-21-18(2)22(32-19(3)29)11-13-27(21)16-28(23,27)15-14-25(20,26)4/h17-18,20-23H,6-16H2,1-5H3,(H,30,31)/t17-,18+,20-,21+,22-,23+,25-,26+,27-,28+/m1/s1 444.32 BXGC0022554 spirosolan-3-ol C27H45NO2 XYNPYHXGMWJBLV-QTGNNMJYSA-N CC1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16?,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 415.35 10136625 BXGC0022555 Angeflorin C23H24O11 ROLSKYQOJWBOTN-RWMNSCGUSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-14(32-13)8-15(31-2)22(19(17)27)34-23-21(29)20(28)18(26)16(9-24)33-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23+/m1/s1 476.13 124462767 BXGC0022556 n.a C21H30O2 BUTOTXUVGUJQQA-YOUFYPILSA-N CC1=CC[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H](CCC(=CCC1)C)C2)C InChI=1S/C21H30O2/c1-14-6-5-7-15(2)9-11-18-16(3)20(22)23-19(18)13-21(4)12-17(21)10-8-14/h6,9,17-19H,3,5,7-8,10-13H2,1-2,4H3/t17-,18+,19-,21+/m0/s1 314.22 BXGC0022557 4-Methylene-5-oxovatodiolide C20H22O5 APHXKGJLXYAQHZ-XLJJWPCRSA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)C(=O)CCC2=C[C@H](C1)OC2=O InChI=1S/C20H22O5/c1-11-8-15-10-14(20(23)24-15)5-7-17(21)12(2)4-6-16-13(3)19(22)25-18(16)9-11/h9-10,15-16,18H,2-8H2,1H3/b11-9+/t15-,16-,18+/m0/s1 342.15 24970922 CHEMBL513190 BXGC0022558 Aloe-emodin dianthrone diglucoside C22H12O LPMUWEANWVEMCI-UHFFFAOYSA-N Oc1cc2cc3c4ccccc4c4c3c3c2c(c1)ccc3cc4 InChI=1S/C22H12O/c23-15-9-13-6-5-12-7-8-18-16-3-1-2-4-17(16)19-11-14(10-15)20(13)21(12)22(18)19/h1-11,23H 292.09 152186 BXGC0022559 Mollugogenol D C30H52O4 HVRYVBPXOLQNPV-UHFFFAOYSA-N CCOC(C1(O)CCC2(C1C(O)CC1(C2CCC2C1(C)CCC1C2(C)CCC(C1)O)C)C)(C)C InChI=1S/C30H52O4/c1-8-34-25(2,3)30(33)16-15-27(5)23-10-9-22-26(4)13-12-20(31)17-19(26)11-14-28(22,6)29(23,7)18-21(32)24(27)30/h19-24,31-33H,8-18H2,1-7H3 3-(2-ethoxypropan-2-yl)-5a,5b,11a,13b-tetramethyl-1,2,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-3,4,9-triol 476.39 5319864 BXGC0022560 Carboxyevodiamine C20H17N3O3 QSOXJKJJXRDDNM-DAFXYXGESA-N OC(=O)C1Cc2c([C@@H]3N1C(=O)c1ccccc1N3C)[nH]c1c2cccc1 InChI=1S/C20H17N3O3/c1-22-15-9-5-3-7-12(15)19(24)23-16(20(25)26)10-13-11-6-2-4-8-14(11)21-17(13)18(22)23/h2-9,16,18,21H,10H2,1H3,(H,25,26)/t16?,18-/m0/s1 347.13 102505742 BXGC0022561 Rescinnamidine C35H44N2O9 PYYLUPQQQNZLDO-LAFLMMDJSA-N COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)CCc1cc(OC)c(c(c1)OC)OC InChI=1S/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 636.3 184180 BXGC0022562 quercitrin C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-M O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)[O-])c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-2-yl]-2-hydroxyphenolate 447.09 49792009 BXGC0022563 2-Methylpentadecanoic acid C16H32O2 XEFOHUNTIRSZAC-UHFFFAOYSA-N CCCCCCCCCCCCCC(C(=O)O)C InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18/h15H,3-14H2,1-2H3,(H,17,18) 2-methylpentadecanoic acid 256.24 91424 BXGC0022564 Pimarol C20H32O JEOZUAHPKAVXSF-UHZRXMQZSA-N C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13,16-17,21H,1,6-12,14H2,2-4H3/t16-,17-,18+,19-,20+/m0/s1 [(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol 288.25 12314285 BXGC0022565 n.a C13H14N2O3 YRAFZFCIBRUNBN-QWRGUYRKSA-N Oc1ccc(cc1)[C@@H]1N=C(O)[C@H]2N(C1=O)CCC2 InChI=1S/C13H14N2O3/c16-9-5-3-8(4-6-9)11-13(18)15-7-1-2-10(15)12(17)14-11/h3-6,10-11,16H,1-2,7H2,(H,14,17)/t10-,11-/m0/s1 246.1 BXGC0022566 (3R)-5'-Methoxyvestitol C17H18O5 URROMFHEVDBJIW-NSHDSACASA-N COc1cc([C@@H]2COc3c(C2)ccc(c3)O)c(cc1OC)O InChI=1S/C17H18O5/c1-20-16-7-13(14(19)8-17(16)21-2)11-5-10-3-4-12(18)6-15(10)22-9-11/h3-4,6-8,11,18-19H,5,9H2,1-2H3/t11-/m0/s1 (3R)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 302.12 5319496 CHEMBL1087025 BXGC0022567 n.a C30H44O11 ARSUANVZLQGVLZ-BBACOXQGSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](C(=C)[C@H](C[C@@H](C(O)(C)C)O)OC(=O)/C(=C\C)/C)[C@H](O)[C@@H]([C@@](C1=O)(C)O)OC(=O)/C(=C\C)/C)/C InChI=1S/C30H44O11/c1-11-15(4)26(34)39-19(14-20(31)29(8,9)37)18(7)21-22(32)25(41-28(36)17(6)13-3)30(10,38)24(33)23(21)40-27(35)16(5)12-2/h11-13,19-23,25,31-32,37-38H,7,14H2,1-6,8-10H3/b15-11-,16-12-,17-13-/t19-,20-,21-,22-,23+,25-,30-/m0/s1 580.29 BXGC0022568 bruceine J C25H32O11 COWHTTGEYSMEQL-IELPQYESSA-N CC(CC(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](OC3)(C(=O)O)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=C(C(=O)C1)O)C)C)O)C InChI=1S/C25H32O11/c1-9(2)5-14(27)36-17-19-24-8-34-25(19,22(32)33)20(30)16(29)18(24)23(4)7-12(26)15(28)10(3)11(23)6-13(24)35-21(17)31/h9,11,13,16-20,28-30H,5-8H2,1-4H3,(H,32,33)/t11-,13+,16+,17+,18+,19+,20-,23-,24+,25-/m0/s1 508.19 23656476 CHEMBL399970 BXGC0022569 INDICINE C15H25NO5 SFVVQRJOGUKCEG-MZWNRHJESA-N O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12-,13-,15?/m1/s1 [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 299.17 44285612 CHEMBL445876 BXGC0022570 cedrol C15H26O SVURIXNDRWRAFU-MIBAYGRRSA-N C[C@@H]1CC[C@@H]2[C@@]31CC[C@]([C@H](C3)C2(C)C)(C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1 222.2 6713078 BXGC0022571 n.a C26H30O10 RTPPVNISJHFPFX-FCENUMAOSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2C1=CC(=O)O[C@H]1O)C)C)(C)C InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,18-20,30H,5-6,8-10H2,1-4H3/t12-,13-,15-,18-,19+,20+,23-,24-,25+,26+/m0/s1 502.18 98050000 BXGC0022572 n.a C17H26O6S UGTSZVWDFDIWIG-HNNXBMFYSA-N CCCCC[C@H](S(=O)(=O)O)CC(=O)CCc1ccc(c(c1)OC)O InChI=1S/C17H26O6S/c1-3-4-5-6-15(24(20,21)22)12-14(18)9-7-13-8-10-16(19)17(11-13)23-2/h8,10-11,15,19H,3-7,9,12H2,1-2H3,(H,20,21,22)/t15-/m0/s1 358.15 BXGC0022573 Peptiselene C9H16N2O5Se IEFQLTYCECVOLL-WDSKDSINSA-N C[Se]C[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6-/m0/s1 (2S)-2-amino-5-[[(1R)-1-carboxy-2-methylselanylethyl]amino]-5-oxopentanoic acid 312.02 20807051 BXGC0022574 Woorenoside Iii C33H42O14 NODYDDIWONUPOD-CTOQLXJKSA-N OCCC(=C)C(=O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@@H](O3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H42O14/c1-17(8-9-34)32(39)45-16-25-26(36)27(37)28(38)33(46-25)44-10-6-7-18-11-20-21(15-35)29(47-30(20)22(12-18)40-2)19-13-23(41-3)31(43-5)24(14-19)42-4/h6-7,11-14,21,25-29,33-38H,1,8-10,15-16H2,2-5H3/b7-6+/t21-,25-,26-,27+,28-,29+,33-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate 662.26 10462037 CHEMBL447277 BXGC0022575 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,12a-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid C35H54O11 WCJQPPQZUSDSGI-FUMSLCEUSA-N COC(=O)C1(C)CCC2(C(C1)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CC(O)CC1(CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)O InChI=1S/C35H54O11/c1-30(29(43)44-5)10-12-34(28(41)42)13-11-32(3)20(21(34)16-30)6-7-23-31(2)14-19(37)15-35(18-36,24(31)8-9-33(23,32)4)46-27-26(40)25(39)22(38)17-45-27/h6,19,21-27,36-40H,7-18H2,1-5H3,(H,41,42)/t19?,21?,22-,23?,24?,25+,26-,27+,30?,31?,32?,3 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,12a-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 650.37 5317214 BXGC0022576 malyngamide M C26H40ClNO3 ONLRPLDTZJYMBK-MHZFXPHZSA-N CCCCCCC[C@@H](C/C=C/CCC(=O)N(C/C(=C/Cl)/c1cccc(c1O)C)C)OC InChI=1S/C26H40ClNO3/c1-5-6-7-8-10-15-23(31-4)16-11-9-12-18-25(29)28(3)20-22(19-27)24-17-13-14-21(2)26(24)30/h9,11,13-14,17,19,23,30H,5-8,10,12,15-16,18,20H2,1-4H3/b11-9+,22-19-/t23-/m0/s1 (E,7S)-N-[(E)-3-chloro-2-(2-hydroxy-3-methylphenyl)prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide 449.27 10623415 CHEMBL495850 BXGC0022577 Hippacine C15H9NO3 KLZMKXANTDISDA-UHFFFAOYSA-N Oc1cc2c(cc1O)c1cccc3c1n(c2=O)cc3 InChI=1S/C15H9NO3/c17-12-6-10-9-3-1-2-8-4-5-16(14(8)9)15(19)11(10)7-13(12)18/h1-7,17-18H 251.06 10015025 BXGC0022578 sericic acid C30H48O6 IFIQVSCCFRXSJV-GOVAGAJPSA-N OC[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 (1S,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 124214 CHEMBL1078651 BXGC0022579 Nimbolidin C C37H50O12 SNBUZIGJDMHKER-SXCDPERMSA-N CC(=O)OC[C@@H]1[C@@]2(C)C(OC(=O)C)CC([C@@]3(C2C(C([C@@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C)c1ccoc1)OC(=O)C(C)C)OC3)C)OC(=O)C InChI=1S/C37H50O12/c1-18(2)34(42)49-33-31-32-35(8,17-45-31)28(47-22(6)40)14-29(48-23(7)41)36(32,9)27(16-44-20(4)38)37(33,10)30-19(3)25(24-11-12-43-15-24)13-26(30)46-21(5)39/h11-12,15,18,25-29,31-33H,13-14,16-17H2,1-10H3/t25-,26+,27-,28?,29?,31?,32?,33?,35 686.33 5320167 BXGC0022580 chavibetol C10H12O2 NPBVQXIMTZKSBA-UHFFFAOYSA-N C=CCc1ccc(c(c1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3,5-7,11H,1,4H2,2H3 2-methoxy-5-prop-2-enylphenol 164.08 596375 CHEMBL259093 BXGC0022581 n.a C52H84O21 BECKQSNYULYJHB-FFXCIHCTSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C52H84O21/c1-23-32(56)40(72-42-37(61)35(59)28(21-67-42)70-43-38(62)36(60)34(58)27(19-53)69-43)39(63)44(68-23)73-41-33(57)26(55)20-66-45(41)71-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,46(64)65)17-15-50(24,51) 1044.55 BXGC0022582 2alpha-hydroxy-3beta-acetyloxy-betulic acid C32H50O5 TZZHURFSCIIOSG-GWZUELQKSA-N CC(=O)O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C InChI=1S/C32H50O5/c1-18(2)20-11-14-32(27(35)36)16-15-30(7)21(25(20)32)9-10-24-29(6)17-22(34)26(37-19(3)33)28(4,5)23(29)12-13-31(24,30)8/h20-26,34H,1,9-17H2,2-8H3,(H,35,36)/t20-,21+,22+,23-,24+,25+,26-,29-,30+,31+,32-/m0/s1 (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9-acetyloxy-10-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 514.37 67993145 BXGC0022583 trans-p-Mentha-2,8-dienol C10H16O FXVHTIGBZHVHOB-DTWKUNHWSA-N C[C@H]1CC[C@@H](C(=C1)O)C(=C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,8-9,11H,1,4-5H2,2-3H3/t8-,9+/m0/s1 (3S,6R)-3-methyl-6-prop-1-en-2-ylcyclohexen-1-ol 152.12 91753981 BXGC0022584 2,6-bis(2-methylpropyl)-4-methylphenol C15H24O FAVZTHXOOBZCOB-UHFFFAOYSA-N CC(Cc1cc(C)cc(c1O)CC(C)C)C InChI=1S/C15H24O/c1-10(2)6-13-8-12(5)9-14(15(13)16)7-11(3)4/h8-11,16H,6-7H2,1-5H3 4-methyl-2,6-bis(2-methylpropyl)phenol 220.18 5315473 BXGC0022585 2alpha,3beta,4beta,12alpha,14beta-Pentahydroxy-20,21,22,23-tetradehydro-5alpha-bufanolide C24H34O7 UZWNKQDKXWBVOC-NRONWCDESA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H]([C@@H]2O)O)O InChI=1S/C24H34O7/c1-22-10-17(25)21(29)20(28)15(22)5-4-14-16(22)9-18(26)23(2)13(7-8-24(14,23)30)12-3-6-19(27)31-11-12/h3,6,11,13-18,20-21,25-26,28-30H,4-5,7-10H2,1-2H3/t13-,14-,15+,16+,17-,18+,20-,21+,22+,23+,24+/m1/s1 5-[(2R,3S,4R,5R,8R,9S,10R,12S,13S,14S,17R)-2,3,4,12,14-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 434.23 21579661 BXGC0022586 n.a C24H42O11 GXODJTXLAZYYLH-SUAJRYRMSA-N C[C@H](C=C[C@H]1[C@H](C)C[C@@H](CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-6,11-23,25-31H,7-10H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1 506.27 BXGC0022587 6-(4-hydroxy-4-methyl-2-pentenoyl)-4,6-dimethyl-5-(3-methyl-2-butenyl)-1,3-cyclohexadienecarbaldehyde C20H28O3 YXSKMJPPIWBXCW-VAWYXSNFSA-N O=CC1=CC=C(C(C1(C)C(=O)/C=C/C(O)(C)C)CC=C(C)C)C InChI=1S/C20H28O3/c1-14(2)7-10-17-15(3)8-9-16(13-21)20(17,6)18(22)11-12-19(4,5)23/h7-9,11-13,17,23H,10H2,1-6H3/b12-11+ 6-[(E)-4-hydroxy-4-methylpent-2-enoyl]-4,6-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde 316.2 102139552 BXGC0022588 Alkannan C16H18O4 CZCUIGLMMGPMLC-UHFFFAOYSA-N CC(CCCC1=CC(=O)c2c(C1=O)c(O)ccc2O)C InChI=1S/C16H18O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h6-9,17-18H,3-5H2,1-2H3 5,8-dihydroxy-2-(4-methylpentyl)naphthalene-1,4-dione 274.12 5317321 BXGC0022589 anisodamine C17H22O3 HHBXHTHQIDNQPQ-UHFFFAOYSA-N OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)C2 InChI=1S/C17H22O3/c18-11-16(14-4-2-1-3-5-14)17(19)20-15-9-12-6-7-13(8-12)10-15/h1-5,12-13,15-16,18H,6-11H2 3-bicyclo[3.2.1]octanyl 3-hydroxy-2-phenylpropanoate 274.16 45357570 BXGC0022590 Phytofluene C40H68 ZIUDAKDLOLDEGU-JPZSZRNLSA-N CC(C/C=C/C(=C/C=C\C=C(\C=C\CC(CCCC(CCC=C(C)C)C)C)/C)/C)CCCC(CCC=C(C)C)C InChI=1S/C40H68/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-26,37-40H,13-14,17-18,23-24,27-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+ (12E,14E,16Z,18E,20E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,12,14,16,18,20,30-heptaene 548.53 16061225 BXGC0022591 n.a C30H44O8 IHMOHRFETWTCGG-CQKATDSESA-N CO[C@@H]1C[C@H](O[C@@H]2C[C@H]3CC[C@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@]4(O)CC=C2C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O8/c1-16-27(33)24(35-4)13-26(37-16)38-23-12-18-5-6-21-20(28(18,2)14-22(23)31)7-9-29(3)19(8-10-30(21,29)34)17-11-25(32)36-15-17/h8,11,16,18,20-24,26-27,31,33-34H,5-7,9-10,12-15H2,1-4H3/t16-,18-,20+,21+,22-,23-,24-,26+,27+,28+,29-,30+/m1/s1 532.3 BXGC0022592 n.a C22H28O6 OJXJQFQBGRICDT-WQYUKGOZSA-N CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]1(C[C@H]1OC(=O)[C@]3([C@@H]1[C@](C)(O)CCC3)C)C(=O)C=C2 InChI=1S/C22H28O6/c1-12-14-6-7-16(24)22(10-14,18(12)27-13(2)23)11-15-17-20(3,19(25)28-15)8-5-9-21(17,4)26/h6-7,14-15,17-18,26H,1,5,8-11H2,2-4H3/t14-,15-,17-,18-,20-,21-,22+/m1/s1 388.19 BXGC0022593 3'-O-Methylquercetin3-O-Alpha-L-Rhamnopyranosyl(1->6)-2''-O-Acetyl-Beta-D-Glucopyranoside C30H34O17 HVTVSIKZCOWXGV-HWXBTJPQSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1OC(=O)C)O)O)O InChI=1S/C30H34O17/c1-10-20(35)23(38)25(40)29(43-10)42-9-18-21(36)24(39)28(44-11(2)31)30(46-18)47-27-22(37)19-15(34)7-13(32)8-17(19)45-26(27)12-4-5-14(33)16(6-12)41-3/h4-8,10,18,20-21,23-25,28-30,32-36,38-40H,9H2,1-3H3/t10-,18+,20-,21+,23+,24-,25+,28+,29+ [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate 666.18 10032376 CHEMBL499959 BXGC0022594 n.a C30H30O7 YDHWICPMYRTWHD-DVQNEMAOSA-N O=C1O[C@H]2[C@H](C1=C)CCC(=C)[C@H]1[C@@H]2[C@@]2(CC[C@H]3C4=C2C(=O)C(=C)[C@@H]4[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C3)O)C(=O)C1 InChI=1S/C30H30O7/c1-11-5-6-16-12(2)28(34)36-26(16)23-17(11)10-19(32)30(23)8-7-15-9-18(31)20-14(4)29(35)37-27(20)21-13(3)25(33)24(30)22(15)21/h15-18,20-21,23,26-27,31H,1-10H2/t15-,16+,17+,18-,20-,21+,23+,26+,27+,30-/m1/s1 502.2 BXGC0022595 n.a C20H21NO5 HJDHOTUYSIOWTP-ZIAGYGMSSA-N COc1c(OC)ccc2c1C[C@H]1N(C)C[C@H](c3c1c2c1OCOc1c3)O InChI=1S/C20H21NO5/c1-21-8-14(22)12-7-16-20(26-9-25-16)18-10-4-5-15(23-2)19(24-3)11(10)6-13(21)17(12)18/h4-5,7,13-14,22H,6,8-9H2,1-3H3/t13-,14-/m1/s1 355.14 BXGC0022596 Sennoside B C42H38O20 IPQVTOJGNYVQEO-WTEAEMSWSA-N OC[C@H]1OC(Oc2cccc3c2C(=O)c2c(C3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-5 9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid 862.2 53486254 BXGC0022597 Xanifolia O54 C60H100O28 AJRRWOVCBHARFJ-AZWHQXFYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)[C@H]([C@@H]3O)O)CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O InChI=1S/C60H100O28/c1-23-33(63)38(68)45(75)52(82-23)88-47-42(72)37(67)29(21-80-51-44(74)40(70)35(65)27(19-62)84-51)86-54(47)81-22-60-16-15-58(7)24(25(60)17-55(2,3)48(77)49(60)78)9-10-31-57(6)13-12-32(56(4,5)30(57)11-14-59(31,58)8)87-53-46(76)41(71)36(66) (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1 1268.64 16085140 CHEMBL2058438 BXGC0022598 chebulagic acid C41H30O27 HGJXAVROWQLCTP-UHFFFAOYSA-N OC(=O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(c(c4c4c(C(=O)OC2C(OC(=O)c2c5C1C(O)C(=O)Oc5c(c(c2)O)O)C(O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30- 954.1 250397 CHEMBL1970427 BXGC0022599 n.a C26H36O11 DRLPXFRWJUZTMG-HDGJIVNHSA-N OC[C@H]([C@@H](Cc1ccc(c(c1)OC)O)CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17+,22+,23+,24-,25+,26+/m1/s1 524.23 BXGC0022600 n.a C22H34O4 FSXAFKCSUNTGFS-ODNRDLGDSA-N CC(=O)OC[C@@]1(O)C[C@@]23C[C@H]1CC(=O)[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C22H34O4/c1-14(23)26-13-22(25)12-21-9-6-17-19(2,3)7-5-8-20(17,4)18(21)16(24)10-15(22)11-21/h15,17-18,25H,5-13H2,1-4H3/t15-,17-,18+,20-,21+,22+/m1/s1 362.25 BXGC0022601 Eugenol rutinoside C22H32O11 KNUPPNGCEAQRSV-XCPHWCDESA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1 (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol 472.19 15101911 BXGC0022602 cis-2,6-Dimethyl-2,6-octadiene C10H18 MZPDTOMKQCMETI-YHYXMXQVSA-N C/C=C(\CCC=C(C)C)/C InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5- (6Z)-2,6-dimethylocta-2,6-diene 138.14 5352478 BXGC0022603 (17S)-1alpha,7alpha-Diacetoxy-14beta,15beta:21,23-diepoxy-4,17-dihydroxy-13alpha-methyl-23-des(2-methylpropyl)-30-nor-3,4:16,17-disecodammara-20,22-diene-3,16-dioic acid 3,4:16,17-bislactone C30H38O10 GQQJGWLFWUBFAV-CWSUONMZSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C[C@@H]([C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C)OC(=O)C InChI=1S/C30H38O10/c1-15(31)36-20-13-22(33)39-26(3,4)19-12-21(37-16(2)32)29(7)18(28(19,20)6)8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,29)40-24/h9,11,14,18-21,23-24H,8,10,12-13H2,1-7H3/t18-,19+,20+,21-,23+,24-,27+,28-,29+,30-/m1/s1 558.25 101362570 BXGC0022604 Sanguisorbigenin C30H46O3 HKJOHXSLBNLQHF-OXLNSTONSA-N CC1=C(C)[C@@H]2[C@](CC1)(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C(=O)O InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,21-24,31H,9-17H2,1-7H3,(H,32,33)/t21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid 454.34 101967102 BXGC0022605 Ebractelatinoside C C21H30O13 MLDVGBARRHTICX-JELAITBFSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1C(=O)C)O)C InChI=1S/C21H30O13/c1-7-10(4-11(30-3)13(8(2)22)14(7)24)33-21-19(29)17(27)16(26)12(34-21)6-32-20-18(28)15(25)9(23)5-31-20/h4,9,12,15-21,23-29H,5-6H2,1-3H3/t9-,12-,15+,16-,17+,18-,19-,20+,21-/m1/s1 1-[2-hydroxy-6-methoxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone 490.17 11972342 BXGC0022606 Nonadecanal C19H38O SXIYYZWCMUFWBW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC=O InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h19H,2-18H2,1H3 nonadecanal 282.29 176926 BXGC0022607 (E)-2-Methyl-2-butenoic acid (3R)-6,7-(carbonyloxy)-9beta-[(S)-[(3R)-2,7-dioxo-3alpha,9-dimethyl-4alpha-(tigloyloxy)-2,3,3abeta,4,5,7,9abeta,9balpha-octahydroazuleno[4,5-b]furan-6-yl]hydroxymethyl]-2-oxo-3alpha,9-dimethyl-2,3,3abeta,4,5,9,9abeta,9balpha-o C40H44O12 RKYYJTTWXWMMIE-NPCVJFMNSA-N C/C=C(/C(=O)O[C@@H]1CC2=C3[C@@H]([C@@H]4[C@@H]1[C@@H](C)C(=O)O4)[C@](C=C3OC2=O)(C)[C@@H](C1=C2C(=O)C=C([C@@H]2[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/C)/C)[C@@H](C)C(=O)O2)C)O)\C InChI=1S/C40H44O12/c1-9-15(3)35(43)48-23-12-20(29-22(41)11-17(5)26(29)32-27(23)18(6)37(45)51-32)34(42)40(8)14-25-30-21(39(47)50-25)13-24(49-36(44)16(4)10-2)28-19(7)38(46)52-33(28)31(30)40/h9-11,14,18-19,23-24,26-28,31-34,42H,12-13H2,1-8H3/b15-9+,16-10+/t1 716.28 53231631 BXGC0022608 S-oxocysteine C3H7NO3S BHLMCOCHAVMHLD-REOHCLBHSA-N O=[S]C[C@@H](C(=O)O)N InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1 (2R)-2-amino-3-hydrosulfinylpropanoic acid 136.01 49866839 DB03382 CSX BXGC0022609 Flavogallonic acid C21H10O13 KPGXIKDTCNMCAR-UHFFFAOYSA-N OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c2c3c1c(=O)oc1c3c(c(=O)o2)cc(c1O)O)O)O InChI=1S/C21H10O13/c22-5-1-3(19(29)30)7(14(26)12(5)24)9-11-10-8-4(20(31)33-18(10)16(28)15(9)27)2-6(23)13(25)17(8)34-21(11)32/h1-2,22-28H,(H,29,30) 470.01 14503023 BXGC0022610 4,9-dihydroxy-alpha-lapachone C15H14O5 KGIQEUTUJPXAKQ-VIFPVBQESA-N O[C@H]1CC(C)(C)OC2=C1C(=O)c1c(C2=O)c(O)ccc1 InChI=1S/C15H14O5/c1-15(2)6-9(17)11-12(18)7-4-3-5-8(16)10(7)13(19)14(11)20-15/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1 (4S)-4,9-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione 274.08 44575422 CHEMBL506049 BXGC0022611 calyxin K C35H34O8 JHPJOKVLYIDVMB-ODEVMTCCSA-N COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)O)C1C[C@H](CCc2ccc(cc2)O)O[C@@H](C1)c1ccc(cc1)O InChI=1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23?,27-,30-,31?/m0/s1 7-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-5-methoxy-2,3-dihydrochromen-4-one 582.23 42608061 BXGC0022612 n.a C15H20O3 MXMPLGVCLCXRPF-ZLDLUXBVSA-N O=C1C=C(C)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(=C)C(=O)O InChI=1S/C15H20O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h6,11,13H,2,4-5,7-8H2,1,3H3,(H,17,18)/t11-,13+,15+/m1/s1 2-[(2R,4aS,8aR)-4a,8-dimethyl-6-oxo-1,2,3,4,5,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid 248.14 BXGC0022613 arnebinol C16H20O2 BSXTWYDVYNXVHH-BTWHZWODSA-N C/C/1=C/Cc2cc(OC/C(=C\CC1)/C)ccc2O InChI=1S/C16H20O2/c1-12-4-3-5-13(2)11-18-15-8-9-16(17)14(10-15)7-6-12/h5-6,8-10,17H,3-4,7,11H2,1-2H3/b12-6-,13-5- (3Z,7Z)-4,8-dimethyl-10-oxabicyclo[9.3.1]pentadeca-1(14),3,7,11(15),12-pentaen-14-ol 244.15 6439807 BXGC0022614 imidazolelactate C6H8N2O3 ACZFBYCNAVEFLC-YFKPBYRVSA-N O[C@H](C(=O)O)Cc1cnc[nH]1 InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1 (2S)-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid 156.05 440129 CHEMBL3251663 BXGC0022615 Withanolide D C28H38O5 HBFRBCZKKTVLPR-HSUQEJLWSA-N CC1=C(C)C(=O)OC(C1)C([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C InChI=1S/C28H38O5/c1-14-12-21(32-25(31)15(14)2)16(3)18-6-7-19-17-13-24-28(33-24)23(30)9-8-22(29)27(28,5)20(17)10-11-26(18,19)4/h8-9,16-21,23-24,30H,6-7,10-13H2,1-5H3/t16?,17-,18+,19-,20-,21?,23-,24+,26+,27-,28+/m0/s1 454.27 10161347 BXGC0022616 n.a C30H52O QMKPCZNFLUQTJZ-OHNIZJCCSA-N C[C@@H]1CC[C@@]2([C@H]([C@H]1C)[C@H]1CC[C@H]3[C@@]([C@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H52O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27+,28+,29+,30-/m1/s1 428.4 BXGC0022617 Odoroside B C30H46O7 YBZZSZQZDODUAA-FOKCRSMRSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19+,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 518.32 101600017 BXGC0022618 n.a C28H46O7 SNXLRGKKELEIRO-SRBNXTJBSA-N CC([C@@H](C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C)C InChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)22-7-8-28(35)17-11-18(29)16-10-19(30)20(31)12-25(16,4)24(17)21(32)13-26(22,28)5/h11,14-16,19-24,30-35H,7-10,12-13H2,1-6H3/t15-,16+,19-,20+,21-,22+,23-,24-,25+,26-,27-,28-/m1/s1 494.32 BXGC0022619 ISOAJMALINE C20H26N2O2 CJDRUOGAGYHKKD-JZQIZOIBSA-N CC[C@@H]1[C@@H]2C[C@@H]3N([C@H]1O)[C@@H]1C2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11+,14+,15+,16?,17+,18-,19+,20-/m1/s1 326.2 6325415 BXGC0022620 n.a C22H24NO4 GBFQEPKXUTVKTD-UHFFFAOYSA-N COc1cc2CCN3[C](c2cc1OC)C(=c1c(=C3)c(OC)c(cc1)OC)C InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3 367.18 BXGC0022621 3-[(2S)-5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3,4-Dihydro-2H-Chromen-8-Yl]-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One C30H22O9 KBUYUAWZPKKJRC-QHCPKHFHSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-22(36)26(30(19)38-23)27-28(37)25-21(35)11-18(33)12-24(25)39-29(27)15-3-7-17(32)8-4-15/h1-8,11-13,23,31-36H,9-10H2/t23-/m0/s1 3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 526.13 13941113 67698 CHEMBL1433872 BXGC0022622 3,5-di-tert-butyl-4-hydroxybenzaldehyde C15H22O2 DOZRDZLFLOODMB-UHFFFAOYSA-N O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3 3,5-ditert-butyl-4-hydroxybenzaldehyde 234.16 73219 CHEMBL225623 BXGC0022623 n.a C21H29ClO7 JYCHXTVTDKYQOM-YDKFGTHVSA-N ClCCc1c(C)cc2c(c1C)C(=O)[C@@](C2)(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H29ClO7/c1-10-6-12-7-21(3,19(27)15(12)11(2)13(10)4-5-22)9-28-20-18(26)17(25)16(24)14(8-23)29-20/h6,14,16-18,20,23-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21-/m1/s1 428.16 BXGC0022624 n.a C42H48O12 GYHMHLLTYRDKBW-ZKUMPSDHSA-N O=C(O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)C(=C)[C@@H](O)C[C@@H]1OC(=O)C)C)OC(=O)C)C(O)(C)C)C=Cc1ccccc1 InChI=1S/C42H48O12/c1-23-30(46)21-32(50-25(3)43)41(8)35(23)37(51-26(4)44)42(40(6,7)49)22-31(53-33(47)20-19-28-15-11-9-12-16-28)24(2)34(42)36(38(41)52-27(5)45)54-39(48)29-17-13-10-14-18-29/h9-20,30-32,35-38,46,49H,1,21-22H2,2-8H3/t30-,31-,32-,35-,36+,37-,3 744.31 BXGC0022625 n.a C20H42O LEACJMVNYZDSKR-HXUWFJFHSA-N CCCCCCCCCC[C@@H](CCCCCCCC)CO InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3/t20-/m1/s1 (2R)-2-octyldodecan-1-ol 298.32 73415989 BXGC0022626 (3S)-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-Ol C19H24O4 SENGGJLGUFGNIH-INIZCTEOSA-N O[C@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(cc1)O InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m0/s1 4-[(3S)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol 316.17 49831805 CHEMBL1269940 BXGC0022627 (1S)-2beta-[(Z)-2-Pentenyl]-4-oxocyclopentane-1beta-acetic acid C12H18O3 AUAYBDNKDWXWEX-CMIOBCHKSA-N CC/C=C\C[C@H]1CC(=O)C[C@H]1CC(=O)O InChI=1S/C12H18O3/c1-2-3-4-5-9-6-11(13)7-10(9)8-12(14)15/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m0/s1 2-[(1S,2S)-4-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid 210.13 102161310 BXGC0022628 karenin C39H54O6 AMRCFELIZUVBKY-APYUJPLLSA-N O=C(OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C)/C=C\c1ccc(cc1)O InChI=1S/C39H54O6/c1-24-15-20-38(23-45-32(42)14-9-26-7-10-27(40)11-8-26)21-22-39(34(43)44)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9-/t24-,25+,29+,30-,31+,33+,36 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid 618.39 6440661 BXGC0022629 Bis(2-Methoxyethyl) Benzene-1,2-Dicarboxylate C14H18O6 HSUIVCLOAAJSRE-UHFFFAOYSA-N COCCOC(=O)c1ccccc1C(=O)OCCOC InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3 bis(2-methoxyethyl) benzene-1,2-dicarboxylate 282.11 8344 CHEMBL1302251 BXGC0022630 7-methyladenine C6H7N5 HCGHYQLFMPXSDU-UHFFFAOYSA-N Cn1cnc2c1c(N)ncn2 InChI=1S/C6H7N5/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3,(H2,7,8,9) 7-methylpurin-6-amine 149.07 71593 50240579 CHEMBL449346 BXGC0022631 N-demethylpuqietinone C27H45NO2 UUCQCKZTFQEWEI-IVJVQQFWSA-N C[C@H]1CC[C@@H](NC1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H45NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23+,24+,26+,27+/m0/s1 (3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 415.35 11304576 CHEMBL498462 BXGC0022632 Saikochromone A C11H10O5 LDNAYBDXSSEORD-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)CO InChI=1S/C11H10O5/c1-15-6-2-8(13)11-9(14)3-7(5-12)16-10(11)4-6/h2-4,12-13H,5H2,1H3 5-hydroxy-2-(hydroxymethyl)-7-methoxychromen-4-one 222.05 10013795 BXGC0022633 2''-O-Galloylvitexin C28H24O14 JIWNHMGTDGWOEF-OQHNQDISSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C28H24O14/c29-9-19-23(37)24(38)27(42-28(39)11-5-16(34)22(36)17(35)6-11)26(41-19)21-14(32)7-13(31)20-15(33)8-18(40-25(20)21)10-1-3-12(30)4-2-10/h1-8,19,23-24,26-27,29-32,34-38H,9H2/t19-,23-,24+,26+,27-/m1/s1 [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 584.12 11813924 BXGC0022634 Rubiyunnanin C C43H52N6O11 LGZQUONMJBBEDW-DETZFJOKSA-N COC(=O)CC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2Cc3ccc(c(c3)Oc3ccc(C[C@@H](C(=O)N2C)N(C(=O)[C@@H](N=C([C@@H](N(C1=O)C)Cc1ccc(cc1)OC)O)C)C)cc3)O InChI=1S/C43H52N6O11/c1-24-38(52)46-31(17-19-37(51)59-7)42(56)47(3)32(20-26-8-13-29(58-6)14-9-26)40(54)45-25(2)41(55)49(5)34-21-27-10-15-30(16-11-27)60-36-23-28(12-18-35(36)50)22-33(39(53)44-24)48(4)43(34)57/h8-16,18,23-25,31-34,50H,17,19-22H2,1-7H3,(H,44 828.37 50915211 CHEMBL1288982 BXGC0022635 Linderagalactone C C15H18O4 UGRZHFFMGZAMRB-YLSLUHEVSA-N O=C1O[C@@]2(C)[C@H]3C[C@H]3C(C2=C/C/1=C(\C(=O)O)/C)(C)C InChI=1S/C15H18O4/c1-7(12(16)17)8-5-11-14(2,3)9-6-10(9)15(11,4)19-13(8)18/h5,9-10H,6H2,1-4H3,(H,16,17)/b8-7+/t9-,10+,15+/m1/s1 (2E)-2-[(5aR,6aS,6bS)-5,5,6b-trimethyl-2-oxo-6,6a-dihydro-5aH-cyclopropa[2,3]cyclopenta[4,5-d]pyran-3-ylidene]propanoic acid 262.12 102597495 BXGC0022636 Gemin A C82H56O50 NYVCMROWMXMBDJ-KGLDGZCVSA-N Oc1cc(cc(c1O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O)C(=O)O[C@H]1O[C@@H]2COc3c(O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1) InChI=1S/C82H56O50/c83-26-1-16(2-27(84)47(26)95)73(112)127-69-67-39(14-120-65-19-7-31(88)50(98)57(105)41(19)42-20(66(65)125-67)8-32(89)51(99)58(42)106)123-81(71(69)129-74(113)17-3-28(85)48(96)29(86)4-17)131-75(114)18-5-30(87)49(97)38(6-18)122-64-25(13-37( 1840.18 44575173 CHEMBL449414 BXGC0022637 n.a C15H24 WCEIQUQVIOGRBF-NMAMFNKQSA-N CC1(C)CCC[C@@]2([C@@H]3[C@H]1[C@H]1[C@H]([C@@]21C)C3)C InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9-,10+,11-,12+,14+,15+/m0/s1 204.19 BXGC0022638 n.a C10H17N7O9S GEQVLVSQKTUBFK-GWWBTZNMSA-N N=C1N[C@@H]2[C@]3(N1)N(CC(C3(O)O)(O)O)C(=N)N[C@H]2COC(=NS(=O)(=O)O)O InChI=1S/C10H17N7O9S/c11-5-14-4-3(1-26-7(18)16-27(23,24)25)13-6(12)17-2-8(19,20)10(21,22)9(4,17)15-5/h3-4,19-22H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,23,24,25)/t3-,4-,9-/m0/s1 [(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-3,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid 411.08 136704198 BXGC0022639 6-(beta-D-Glucopyranosyloxy)-7-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-2H-1-benzopyran-2-one C24H20O11 JKHOKDQOWHTGNU-REXJZNOJSA-N OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H20O11/c25-10-18-21(28)22(29)23(30)24(35-18)34-16-7-12-3-6-20(27)33-15(12)9-17(16)31-13-4-1-11-2-5-19(26)32-14(11)8-13/h1-9,18,21-25,28-30H,10H2/t18-,21-,22+,23-,24-/m1/s1 7-(2-oxochromen-7-yl)oxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 484.1 102036274 BXGC0022640 (3R,6R)-3-Isopropyl-6-(4-methoxybenzyl)-4-methylmorpholine-2,5-dione C16H21NO4 UTROHFPONJQOAG-ZIAGYGMSSA-N COc1ccc(cc1)C[C@H]1OC(=O)[C@H](N(C1=O)C)C(C)C InChI=1S/C16H21NO4/c1-10(2)14-16(19)21-13(15(18)17(14)3)9-11-5-7-12(20-4)8-6-11/h5-8,10,13-14H,9H2,1-4H3/t13-,14-/m1/s1 (3R,6R)-6-[(4-methoxyphenyl)methyl]-4-methyl-3-propan-2-ylmorpholine-2,5-dione 291.15 11243273 BXGC0022641 Pristimerin C30H40O4 JFACETXYABVHFD-WXPPGMDDSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1 methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate 464.29 159516 CHEMBL54804 BXGC0022642 n.a C11H14O5 QGBCGMGBGAHJIT-LODYRLCVSA-N COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C[C@@H](O2)O[C@@H]3C InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3/t5-,6-,8-,9-,11-/m1/s1 226.08 BXGC0022643 n.a C48H32O31 MUAWJMQXPARDMP-DNXXSLJZSA-N O=C(c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C48H32O31/c49-15-1-9(2-21(27(15)55)74-38-14(42(66)67)7-20(54)32(60)37(38)65)43(68)79-48-41-40(77-46(71)12-5-18(52)30(58)35(63)25(12)26-13(47(72)78-41)6-19(53)31(59)36(26)64)39-22(75-48)8-73-44(69)10-3-16(50)28(56)33(61)23(10)24-11(45(70)76-39)4-1 1104.09 BXGC0022644 n.a C13H12O4 XTLZYQWMGSURNJ-LBPRGKRZSA-N O=CC(=C)[C@H]1Oc2c(C1)cc(c(c2)C(=O)C)O InChI=1S/C13H12O4/c1-7(6-14)12-4-9-3-11(16)10(8(2)15)5-13(9)17-12/h3,5-6,12,16H,1,4H2,2H3/t12-/m0/s1 232.07 BXGC0022645 Kadsurin B C21H26O6 MIFKVSCIPCYASV-JXCXWWAUSA-N C=CCC1=C[C@]2(OC)[C@H](C)[C@H](O[C@@]2(C[C@@H]1O)OC)c1ccc2c(c1)OCO2 InChI=1S/C21H26O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,16,19,22H,1,6,11-12H2,2-4H3/t13-,16+,19+,20+,21-/m1/s1 (2S,3R,3aS,6S,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-2,3,6,7-tetrahydro-1-benzofuran-6-ol 374.17 10022290 CHEMBL41463 BXGC0022646 3beta-[(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyl)oxy]-23-hydroxyoleana-12-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-2-O-alpha-L-arabinofuranosyl-beta-D-glucopyranosyl ester C64H104O30 XICBWSPITIUHPJ-NIGGFQRISA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C InChI=1S/C64H104O30/c1-25-36(69)41(74)46(79)53(85-25)91-49-31(21-66)88-52(48(81)44(49)77)84-23-32-40(73)43(76)51(93-55-45(78)39(72)30(20-65)87-55)57(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-67)33(60)11-14-63(34,8)62(27,7)16 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR, 1352.66 102271941 BXGC0022647 4-Ethoxy-2-butanone C6H12O2 YFBGSHHKHHCVDI-UHFFFAOYSA-N CCOCCC(=O)C InChI=1S/C6H12O2/c1-3-8-5-4-6(2)7/h3-5H2,1-2H3 4-ethoxybutan-2-one 116.08 536145 BXGC0022648 n.a C30H50O3 DHNJMOPCFKWKNM-LRESDBCGSA-N OC[C@@]12CC[C@@]3([C@H]([C@]2(C)CC[C@@]2([C@@H]1[C@H](O)C[C@]1([C@@H]2CCC(=O)[C@@H]1C)C)C)CC(CC3)(C)C)C InChI=1S/C30H50O3/c1-19-20(32)8-9-22-27(5)13-14-29(7)23-17-25(2,3)10-11-26(23,4)12-15-30(29,18-31)24(27)21(33)16-28(19,22)6/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22+,23+,24-,26+,27-,28+,29-,30-/m0/s1 458.38 BXGC0022649 campesterol C28H48O SGNBVLSWZMBQTH-FEGPEKPQSA-N O[C@H]1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC(C(C)C)C)C)C)C1)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1 (3S)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 6428659 BXGC0022650 n.a C17H24O4 IXUSCHCZPPDBLM-KCYZZUKISA-N CC(=O)O[C@@H]1C[C@@]2(C)CCCC(=C)[C@H]2C[C@@H]1C(=C)C(=O)O InChI=1S/C17H24O4/c1-10-6-5-7-17(4)9-15(21-12(3)18)13(8-14(10)17)11(2)16(19)20/h13-15H,1-2,5-9H2,3-4H3,(H,19,20)/t13-,14-,15-,17-/m1/s1 292.17 BXGC0022651 Medicagenic acid 3-O-triglucoside C48H76O21 HIZNXZVTIKIPSM-JWTROTHCSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C48H76O21/c1-43(2)11-13-48(42(62)63)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(51)37(47(6,41(60)61)27(44)9-10-46(26,45)5)69-40-35(59)36(30(54)24(18-50)66-40)68-39-34(58)32(56)29(53)25(67-39)19-64-38-33(57)31(55)28(52)23(17-49)65-38/h7,21-40,49-5 (2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,1 988.49 6325606 BXGC0022652 Isoleucine C6H13NO2 AGPKZVBTJJNPAG-WHFBIAKZSA-N CC[C@@H]([C@@H](C(=O)O)N)C InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 (2S,3S)-2-azaniumyl-3-methylpentanoate 131.09 6306 DB00167 ILE 18140 CHEMBL1233584 BXGC0022653 Vitamin E C29H50O2 GVJHHUAWPYXKBD-SYZUXVNWSA-N C[C@H](CCC[C@@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@H](CCCC(C)C)C InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1 (2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol 430.38 1742129 VIT BXGC0022654 n.a C30H44O5 XJQHWTGJGLNYLT-WDDAUBDHSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)[C@@H]1C)C(=O)O InChI=1S/C30H44O5/c1-18-19-9-12-29(5)23(27(19,3)11-10-22(18)31)8-7-20-21-17-26(2,25(34)35-6)13-15-30(21,24(32)33)16-14-28(20,29)4/h7,18-19,21,23H,8-17H2,1-6H3,(H,32,33)/t18-,19+,21+,23-,26+,27+,28-,29-,30+/m1/s1 484.32 BXGC0022655 n.a C21H34O3 BIOPMYGYFZQVTC-RFKCQQNWSA-N COC(=O)/C=C(/CC[C@H]1[C@](C)(O)C=C[C@H]2[C@]1(C)CCCC2(C)C)\C InChI=1S/C21H34O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h10,13-14,16-17,23H,7-9,11-12H2,1-6H3/b15-14+/t16-,17-,20+,21-/m1/s1 334.25 BXGC0022656 n.a C26H30O13 ABYPZHZWILXERF-IDJQXKAKSA-N OC[C@H]1O[C@H](O[C@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3OC(=O)/C=C\c2ccc(cc2)O)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4-/t16-,17+,19+,20-,21+,22-,23+,25+,26+/m0/s1 550.17 BXGC0022657 Cinnamodial C17H24O5 UKLMEFSRPRDOLD-YQFWSFKMSA-N O=CC1=C[C@@H](OC(=O)C)[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1 [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate 308.16 442354 CHEMBL373458 BXGC0022658 tetrabromoacetone C3H2Br4O WQZLUKNOWXXMFL-UHFFFAOYSA-N BrCC(=O)C(Br)(Br)Br InChI=1S/C3H2Br4O/c4-1-2(8)3(5,6)7/h1H2 1,1,1,3-tetrabromopropan-2-one 369.68 54445199 BXGC0022659 n.a C29H38O14 OZDABLANSWPSGY-GIQZDESDSA-N OC[C@H]1O[C@@H](Oc2c(C(=O)OC)c(CC=C(C)C)c(c3c2cccc3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O14/c1-12(2)8-9-15-18(27(38)39-3)26(43-29-24(37)22(35)20(33)17(11-31)41-29)14-7-5-4-6-13(14)25(15)42-28-23(36)21(34)19(32)16(10-30)40-28/h4-8,16-17,19-24,28-37H,9-11H2,1-3H3/t16-,17-,19-,20-,21+,22+,23-,24-,28+,29+/m1/s1 methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate 610.23 10031663 CHEMBL510252 BXGC0022660 ginkgolide M C20H24O10 KDKROYXEHCYLJQ-DWAYRYCKSA-N O=C1O[C@@H]2[C@H]([C@@H]1C)[C@@]13C4(C2O)[C@H](OC3=O)[C@@H]([C@H](C24[C@H](O1)OC(=O)C2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10?,11?,12+,16-,18?,19?,20+/m0/s1 424.14 46173836 BXGC0022661 Gypenoside XXXII C41H70O14 OVWCEEHSQZFLKJ-FDMWOBLASA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)O)C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O14/c1-21(2)8-7-14-41(51,55-36-34(50)32(48)30(46)25(19-43)53-36)23-11-15-38(5)22(23)9-10-27-39(38,6)16-12-26-37(3,4)28(13-17-40(26,27)20-44)54-35-33(49)31(47)29(45)24(18-42)52-35/h8,22-36,42-51H,7,9-20H2,1-6H3/t22?,23?,24-,25-,26?,27?,28?,2 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[10-(hydroxymethyl)-17-[1-hydroxy-5-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-enyl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl 786.48 11968577 BXGC0022662 WIGHTIONOLIDE C20H32O5 ISJXTDPNEXILTC-VXNCWWDNSA-N OC[C@H]1CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CCCC2(CO)CO InChI=1S/C20H32O5/c1-19-8-2-9-20(12-22,13-23)17(19)6-4-15(11-21)16(19)5-3-14-7-10-25-18(14)24/h7,15-17,21-23H,2-6,8-13H2,1H3/t15-,16-,17+,19+/m1/s1 4-[2-[(1R,2S,4aS,8aS)-2,5,5-tris(hydroxymethyl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one 352.22 76326826 CHEMBL2269920 BXGC0022663 silydianin C25H22O10 CYGIJEJDYJOUAN-FAWCACSYSA-N COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@@]3([C@H]2C(=C[C@H]1C3=O)[C@H]1Oc2cc(O)cc(c2C(=O)C1O)O)O InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22?,23-,25-/m1/s1 482.12 3033957 BXGC0022664 3-Isopropyl-1-pentanol C8H18O RWIFVESHBHTZEM-UHFFFAOYSA-N OCCC(C(C)C)CC InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3 3-ethyl-4-methylpentan-1-ol 130.14 549664 BXGC0022665 L-bornesitol C7H14O6 DSCFFEYYQKSRSV-WYANEKAJSA-N COC1[C@@H](O)[C@H](O)C([C@@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m0/s1 (1S,2R,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 440079 BXGC0022666 n.a C27H34O9 BPAWUWIFAKISJD-HTWQUKHMSA-N COC(=O)C[C@@H]1OC([C@@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)[C@H]2O)C)O[C@@H]4C(=O)O[C@H]3c1cocc1)C)(C)C InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,17-18,20-21,29H,7,9,11H2,1-6H3/t14-,15+,17+,18-,20+,21-,24+,25+,26+,27-/m1/s1 502.22 BXGC0022667 n.a C15H26O2 QNAJDMGVFWNPDH-ISJXMTRFSA-N C=C[C@](CC/C=C(/[C@@H](CC=C(C)C)O)\C)(O)C InChI=1S/C15H26O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6,8-9,14,16-17H,1,7,10-11H2,2-5H3/b13-8+/t14-,15-/m1/s1 238.19 BXGC0022668 n.a C11H10O2S UHKQQAVHSXDUBK-TWGQIWQCSA-N CC(=C=C=Cc1cccc(=O)o1)SC InChI=1S/C11H10O2S/c1-9(14-2)5-3-6-10-7-4-8-11(12)13-10/h4,6-8H,1-2H3/b9-6- 206.04 BXGC0022669 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-10-hydroxy-2-(hydroxymethyl)-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]ico C38H54O14 IEDTUGIKHMRUCE-LEUIUVPSSA-N OC[C@H]1O[C@@H](OC(=O)[C@]2(C)[C@@H](CC[C@]3([C@H]2CC=C2[C@@H]3C[C@@H]([C@@]3([C@]2(CO)C[C@H]2[C@H]3[C@H](C(=O)O2)CC(=O)C=C(C)C)C)O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H54O14/c1-17(2)11-19(42)12-20-28-23(50-32(20)47)14-38(16-40)21-7-8-25-35(4,22(21)13-26(43)37(28,38)6)10-9-27(49-18(3)41)36(25,5)34(48)52-33-31(46)30(45)29(44)24(15-39)51-33/h7,11,20,22-31,33,39-40,43-46H,8-10,12-16H2,1-6H3/t20-,22+,23+,24-,25- 734.35 10818749 50269528 CHEMBL506715 BXGC0022670 Ervadivaricatine B C43H54N4O5 YBBXESOBDXAWTH-LNMIZDNBSA-N CC[C@@H]1CN(C)[C@H]2C([C@@H]1C[C@@H](c1cc3[nH]c4c(c3cc1OC)CCN1[C@@H]3[C@]4(C[C@@H](C[C@@H]3CC)C1)C(=O)OC)c1c(C2)c2c([nH]1)cccc2)C(=O)OC InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2 706.41 44418786 CHEMBL376477 BXGC0022671 Angucycline C29H27NO11 GYYLQLAEQYHHLI-UHFFFAOYSA-N CC(=O)OCC1OC(CC(C1OC(=O)C)OC(=O)C)c1ccc2c(c1O)C(=O)c1c(C2=O)c2C(=O)CCCc2nc1 InChI=1S/C29H27NO11/c1-12(31)38-11-22-29(40-14(3)33)21(39-13(2)32)9-20(41-22)15-7-8-16-24(26(15)35)28(37)17-10-30-18-5-4-6-19(34)25(18)23(17)27(16)36/h7-8,10,20-22,29,35H,4-6,9,11H2,1-3H3 [3,4-diacetyloxy-6-(8-hydroxy-1,7,12-trioxo-3,4-dihydro-2H-benzo[j]phenanthridin-9-yl)oxan-2-yl]methyl acetate 565.16 51340760 BXGC0022672 n.a C18H22O4 OXNJGMNJOVOFOW-VOJFVSQTSA-N COC1=C(OC)C(=O)C2=C(C1=O)[C@@H](CC[C@]2(C)C=C)C(=C)C InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3/t11-,18-/m0/s1 302.15 BXGC0022673 Gymnasterkoreayne A C10H12O2 ZIRUVVYZSHKYCQ-PBKGFPTLSA-N OCC[C@H](C#CC#C/C=C/C)O InChI=1S/C10H12O2/c1-2-3-4-5-6-7-10(12)8-9-11/h2-3,10-12H,8-9H2,1H3/b3-2+/t10-/m0/s1 (E,3R)-dec-8-en-4,6-diyne-1,3-diol 164.08 636738 50379288 CHEMBL463634 BXGC0022674 3-hydroxypyridine C5H5NO GRFNBEZIAWKNCO-UHFFFAOYSA-N Oc1cccnc1 InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H pyridin-3-ol 95.04 7971 71A 50225189 CHEMBL237847 BXGC0022675 n.a C32H52O2 PQNTWKDHNSWVPU-XMZAIMIDSA-N CC(=CCC[C@@H]([C@H]1CC[C@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C)C)C InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24+,25+,26+,27-,29+,30+,31+,32-/m0/s1 468.4 BXGC0022676 5,6,2',3',4'-pentamethoxyflavone C20H20O7 RXRZZDZJENMNEF-UHFFFAOYSA-N COc1ccc(c(c1OC)OC)c1cc(=O)c2c(o1)ccc(c2OC)OC InChI=1S/C20H20O7/c1-22-14-9-8-13-17(19(14)25-4)12(21)10-16(27-13)11-6-7-15(23-2)20(26-5)18(11)24-3/h6-10H,1-5H3 5,6-dimethoxy-2-(2,3,4-trimethoxyphenyl)chromen-4-one 372.12 14055877 BXGC0022677 (9Z,11E)-13-Oxooctadeca-9,11-Dienoic Acid C18H30O3 JHXAZBBVQSRKJR-BSZOFBHHSA-N CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ (9Z,11E)-13-oxooctadeca-9,11-dienoic acid 294.22 6446027 50045522 CHEMBL1378466 BXGC0022678 Brosimacutin E C20H20O5 WLOCVXKIOFOGBF-ZENAZSQFSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c1CC(Oc1cc2)C(O)(C)C InChI=1S/C20H20O5/c1-20(2,23)18-9-14-16(24-18)8-7-13-15(22)10-17(25-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21,23H,9-10H2,1-2H3/t17-,18?/m0/s1 (2S)-2-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one 340.13 11002308 BXGC0022679 n.a C22H24O6 JGKHKCJSHZISNL-ALLJEULLSA-N CC(=O)O[C@H]([C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C)c1ccc2c(c1)OCO2 InChI=1S/C22H24O6/c1-13(8-16-4-6-18-20(9-16)26-11-24-18)14(2)22(28-15(3)23)17-5-7-19-21(10-17)27-12-25-19/h4-7,9-10,13-14,22H,8,11-12H2,1-3H3/t13-,14+,22-/m1/s1 384.16 BXGC0022680 stemoninine C22H31NO5 UINUUSQOLRQGNF-KLDYRVGWSA-N CC[C@H]1[C@H]2[C@H](O[C@@]31C=C(C(=O)O3)C)CCCN1[C@H]2CC[C@H]1[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H31NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h11-12,14-19H,4-10H2,1-3H3/t12-,14-,15-,16-,17+,18-,19+,22-/m0/s1 389.22 15983991 CHEMBL482474 BXGC0022681 aconine C25H41NO9 SQMGCPHFHQGPIF-RCUWVASCSA-N COC[C@@]12CN(CC)[C@@H]3C4([C@@H]2C(OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@](C3O)([C@H](C2O)OC)O)O)C(CC1O)OC InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12?,13?,14-,15+,16?,17-,18+,19?,20?,21+,22+,23-,24?,25-/m1/s1 499.28 11969787 BXGC0022682 Quercetin-3,5-diglucoside C27H30O17 YOXWSUCVDVXAMX-GJLHAOEKSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(cc(c3)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27-/m1/s1 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 626.15 11968879 BXGC0022683 Gamma-Rubromycin C26H18O12 CKLKRRFSZZUFKT-SANMLTNESA-N COC(=O)c1cc2cc3CC[C@@]4(Oc3c(c2c(=O)o1)O)Cc1c(O4)c(O)c2c(c1O)C(=O)C=C(C2=O)OC InChI=1S/C26H18O12/c1-34-13-7-12(27)16-17(19(13)29)21(31)23-11(18(16)28)8-26(38-23)4-3-9-5-10-6-14(24(32)35-2)36-25(33)15(10)20(30)22(9)37-26/h5-7,28,30-31H,3-4,8H2,1-2H3/t26-/m0/s1 methyl (2S)-4',9',10-trihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate 522.08 5464075 CHEMBL3347482 BXGC0022684 farnesylacetone C18H30O LTUMRKDLVGQMJU-UHFFFAOYSA-N CC(=CCCC(=CCCC(=O)C)C)CCC=C(C)C InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3 6,10,14-trimethylpentadeca-5,9,13-trien-2-one 262.23 61206 BXGC0022685 3,4-Dihydroxy-6,7,3',4'-tetramethoxyflavonol C19H20O7 JRYNOEBZHZTPOT-UHFFFAOYSA-N COc1cc(ccc1OC)C1=C(O)C(c2c(O1)cc(OC)c(c2)OC)O InChI=1S/C19H20O7/c1-22-12-6-5-10(7-14(12)23-2)19-18(21)17(20)11-8-15(24-3)16(25-4)9-13(11)26-19/h5-9,17,20-21H,1-4H3 2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4H-chromene-3,4-diol 360.12 5316834 BXGC0022686 Metasequirin F C18H20O6 QRAWLYDCXXTJQC-DDBAPUKQSA-N COc1cc(ccc1O)[C@H]([C@H]1OC[C@H]([C@H]1c1ccc(cc1)O)O)O InChI=1S/C18H20O6/c1-23-15-8-11(4-7-13(15)20)17(22)18-16(14(21)9-24-18)10-2-5-12(19)6-3-10/h2-8,14,16-22H,9H2,1H3/t14-,16-,17-,18+/m1/s1 (3S,4R,5S)-5-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxyphenyl)oxolan-3-ol 332.13 51040473 CHEMBL1689211 BXGC0022687 24-Methylcycloartanol ferulate C41H62O4 HCOPZFJKHMGVNO-QFXGFJQRSA-N COc1cc(/C=C\C(=O)O[C@H]2CC[C@]34C(C2(C)C)CCC2[C@@]4(C3)CC[C@]3(C2(C)CCC3C(CCC(C(C)C)C)C)C)ccc1O InChI=1S/C41H62O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26-28,30,33-35,42H,10-11,15-16,18-23,25H2,1-9H3/b17-13-/t27?,28?,30?,33?,34?,35 618.46 5319569 BXGC0022688 2-O-Acetyl-5-O-cinnamoyltaxicin I C31H38O8 HNTKNXCHIWUUTH-WCDAHSFDSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](O)[C@@H](C2=C(C(=O)C[C@]1(O)C2(C)C)C)O)OC(=O)/C=C\c1ccccc1 InChI=1S/C31H38O8/c1-17-21(33)16-31(37)28(38-19(3)32)25-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-30(25,6)27(36)26(35)24(17)29(31,4)5/h7-13,22,25-28,35-37H,2,14-16H2,1,3-6H3/b13-12-/t22-,25-,26+,27-,28-,30+,31+/m0/s1 538.26 5315667 BXGC0022689 L 741494 C7H6O4 OIYFAQRHWMVENL-UHFFFAOYSA-N OC(=O)Cc1coccc1=O InChI=1S/C7H6O4/c8-6-1-2-11-4-5(6)3-7(9)10/h1-2,4H,3H2,(H,9,10) 2-(4-oxopyran-3-yl)acetic acid 154.03 3084064 BXGC0022690 jesaconitine C35H49NO12 MGTJNQWIXFSPLC-SUVSHELQSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24?,25+,26-,27?,28+,29- 675.33 118701203 BXGC0022691 ERYCIBENIN C C18H16O6 KSCLRZILZVMUPZ-ZWKOTPCHSA-N COc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)OC InChI=1S/C18H16O6/c1-19-10-3-4-11-13(5-10)21-8-18(20-2)12-6-15-16(23-9-22-15)7-14(12)24-17(11)18/h3-7,17H,8-9H2,1-2H3/t17-,18+/m0/s1 328.09 44437743 CHEMBL240929 BXGC0022692 n.a C6H10OS2 UALJWNWDDJRJTL-SGRBOOSSSA-N C=CC[S@@](=O)S/C=C/C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+/t9-/m0/s1 162.02 BXGC0022693 n.a C32H52O2 PLBUOEGUHNLVRB-LDYPLXNNSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(C)C)C)C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h11,20,22-24,26-27H,10,12-19H2,1-9H3/t22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1 468.4 BXGC0022694 n.a C32H46O6 JXQWECUYHGGLLB-BNXUJASPSA-N CC(=O)O[C@@]1(O)C[C@@]2(CC[C@@]3(C(=C2CC1(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O InChI=1S/C32H46O6/c1-19(33)38-32(37)18-31(25(35)36)16-15-29(7)20(21(31)17-26(32,2)3)9-10-23-28(6)13-12-24(34)27(4,5)22(28)11-14-30(23,29)8/h9-10,22-23,37H,11-18H2,1-8H3,(H,35,36)/t22-,23+,28-,29+,30+,31+,32-/m0/s1 526.33 BXGC0022695 n.a C47H70O19 DNAVWFLEYOGXRZ-NEPBNLARSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC=C(OC3=O)c1ccoc1C InChI=1S/C47H70O19/c1-21-26(13-14-57-21)30-12-11-28-27(45(53)62-30)10-9-25-15-31(29(49)19-47(25,28)5)61-36-16-32(54-6)42(22(2)58-36)64-37-17-33(55-7)43(23(3)59-37)65-38-18-34(56-8)44(24(4)60-38)66-46-41(52)40(51)39(50)35(20-48)63-46/h9,12-14,22-24,27-29,3 (5aR,9R,10R,11aR,11bS)-10-hydroxy-9-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-11a-me 938.45 11263117 BXGC0022696 Villosolside C16H26O9 DBLVGADGVDUSHJ-SPBROFSUSA-N OC[C@H]1O[C@@H](O[C@]2(C)[C@@H](O)CC3C2COC(=O)[C@@H]3C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-13,15,17-21H,3-5H2,1-2H3/t6-,7?,8?,9-,10+,11-,12+,13-,15+,16+/m1/s1 (4R,6S,7S)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one 362.16 6324769 BXGC0022697 Phellavin C26H32O12 YXACCHLOUSCDDR-OAOFYEKTSA-N OC[C@H]1O[C@@H](Oc2cc3OC(c4ccc(cc4)O)C(C(=O)c3c(c2CCC(O)(C)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21-25,27-30,32-35H,7-8,10H2,1-2H3/t16-,19-,21+,22?,23-,24?,25-/m1/s1 3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 536.19 5320517 BXGC0022698 13-(Cyclopent-2-Enyl)Tridecanoic Acid C18H32O2 XMVQWNRDPAAMJB-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCC1C=CCC1 InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20) 13-cyclopent-2-en-1-yltridecanoic acid 280.24 72853 50335562 CHEMBL1649743 BXGC0022699 n.a C22H34O2 AZZIFHPZRFAYGA-ZQONDGBOSA-N CCOC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CC[C@](C1)(C)C=C)C InChI=1S/C22H34O2/c1-6-20(3)14-11-17-16(15-20)9-10-18-21(17,4)12-8-13-22(18,5)19(23)24-7-2/h6,9,17-18H,1,7-8,10-15H2,2-5H3/t17-,18+,20-,21+,22+/m0/s1 330.26 BXGC0022700 n.a C23H22O9 GLVFLAONFKWEJN-ROFDTJRBSA-N CC(=O)O[C@@H](COC(=O)/C=C/c1ccc(c(c1)O)O)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C23H22O9/c1-15(24)32-19(13-30-22(28)10-5-16-2-7-18(25)8-3-16)14-31-23(29)11-6-17-4-9-20(26)21(27)12-17/h2-12,19,25-27H,13-14H2,1H3/b10-5+,11-6+/t19-/m1/s1 442.13 BXGC0022701 Lappaol E C30H34O10 ASYBYLYCBSRGRZ-KWCNVUSUSA-N COc1cc(ccc1OC(C(c1ccc(c(c1)OC)O)O)CO)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O InChI=1S/C30H34O10/c1-36-25-12-18(4-7-22(25)32)11-21-20(16-39-30(21)35)10-17-5-9-24(27(13-17)38-3)40-28(15-31)29(34)19-6-8-23(33)26(14-19)37-2/h4-9,12-14,20-21,28-29,31-34H,10-11,15-16H2,1-3H3/t20-,21+,28?,29?/m0/s1 (3R,4R)-4-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 554.22 73425454 BXGC0022702 Quercetin 3-rutinoside-7-glucoside C33H40O21 SPUFXPFDJYNCFD-HUGNALTDSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2OC(CO[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)[C@H](C(C2O)O)O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9?,16?,17?,19-,2 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 772.21 44259175 BXGC0022703 Alvaradoin K C25H26O9 XSVRTNDEOWGZRL-JZZVODJTSA-N CC(=CC(=O)O[C@H]1[C@@H](O)O[C@@H]([C@@H]([C@H]1O)O)[C@@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22-,23-,24-,25+/m1/s1 [(2S,3R,4R,5R,6R)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate 470.16 44424602 CHEMBL376400 BXGC0022704 3-(Methylthio)hexanal C7H14OS VIVJHDGDCOQORO-UHFFFAOYSA-N CCCC(CC=O)SC InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3 3-methylsulfanylhexanal 146.08 3015979 BXGC0022705 n.a C33H58O2 JLGXBKLPZJVOGQ-QICALYKUSA-N CC[C@]12CC[C@]3([C@@]([C@@H]2CC[C@@H]2[C@@H]1CC[C@@H](C2(C)C)OC(=O)C)(C)CC[C@@H]3[C@@H](CCCC(C)C)C)C InChI=1S/C33H58O2/c1-10-33-21-20-31(8)25(23(4)13-11-12-22(2)3)18-19-32(31,9)28(33)16-14-26-27(33)15-17-29(30(26,6)7)35-24(5)34/h22-23,25-29H,10-21H2,1-9H3/t23-,25-,26-,27+,28+,29+,31-,32+,33+/m1/s1 486.44 BXGC0022706 tanshinone VI C18H16O4 GRGPQNRHXNRJFL-UHFFFAOYSA-N OCC(C1=C(O)c2c(C(=O)C1=O)c1cccc(c1cc2)C)C InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19-20H,8H2,1-2H3 1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dione 296.1 149138 BXGC0022707 n.a C10H11NO3 SPQNWNGKRKIZFD-ZCFIWIBFSA-N O=Cc1c(O)ncc2c1CCO[C@@H]2C InChI=1S/C10H11NO3/c1-6-8-4-11-10(13)9(5-12)7(8)2-3-14-6/h4-6H,2-3H2,1H3,(H,11,13)/t6-/m1/s1 193.07 BXGC0022708 n.a C20H30O4 YYNFNCPHITUVRP-OBUMVCGPSA-N OC[C@@]1(C)[C@H](O)CC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]([C@H](C1)C(=C)C3=O)O)C InChI=1S/C20H30O4/c1-11-12-9-20(17(11)24)7-4-14-18(2,15(20)8-13(12)22)6-5-16(23)19(14,3)10-21/h12-16,21-23H,1,4-10H2,2-3H3/t12-,13+,14+,15+,16-,18-,19-,20-/m1/s1 334.21 90670213 CHEMBL3233971 BXGC0022709 n.a C19H19NO4 AMLISIIZGNCGBV-ROUUACIJSA-N CO[C@H]1c2cc(O)ccc2c2c3[C@@H]1N(C)CCc3cc1c2OCO1 InChI=1S/C19H19NO4/c1-20-6-5-10-7-14-19(24-9-23-14)16-12-4-3-11(21)8-13(12)18(22-2)17(20)15(10)16/h3-4,7-8,17-18,21H,5-6,9H2,1-2H3/t17-,18-/m0/s1 325.13 BXGC0022710 28-Homoteasterone C29H50O4 DYENWMUXSKPFLC-KBEVHYEMSA-N CC[C@H]([C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)O)O)C(C)C InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 462.37 12017269 BXGC0022711 Manghaslin C33H40O20 HKNBJSRIYRDSLB-IFUHKQRRSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9?,10?,17?,19-,20-, 2-(3,4-dihydroxyphenyl)-3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one 756.21 44259164 BXGC0022712 beta-thujone C10H16O USMNOWBWPHYOEA-NRPADANISA-N O=C1C[C@]2([C@H]([C@@H]1C)C2)C(C)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1 (1S,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one 152.12 249286 BXGC0022713 n.a C33H52O13S POBFDYXOVWMQBT-DUZUFILBSA-M OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)OS(=O)(=O)[O-])C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H52O13S/c1-16(15-43-30-29(38)28(37)27(36)24(14-34)44-30)7-10-33(39)17(2)26-23(45-33)13-22-20-6-5-18-11-19(35)12-25(46-47(40,41)42)32(18,4)21(20)8-9-31(22,26)3/h5,17,19-30,34-39H,1,6-15H2,2-4H3,(H,40,41,42)/p-1/t17-,19+,20+,21-,22-,23-,24+,25+, 687.31 BXGC0022714 Amaroridine C15H10N2O2 CJMWTIHSXJKZRH-UHFFFAOYSA-N COc1cccc2c1c1ccnc3c1n2c(=O)cc3 InChI=1S/C15H10N2O2/c1-19-12-4-2-3-11-14(12)9-7-8-16-10-5-6-13(18)17(11)15(9)10/h2-8H,1H3 250.07 14463028 CHEMBL513557 BXGC0022715 Alpha-Hederin C41H66O12 KEOITPILCOILGM-LLJOFIFVSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,2 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxy 750.46 73296 CHEMBL447565 BXGC0022716 ciwujianoside C3 C53H86O21 XPZZGRWYXQODIS-SEHMIGTGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C53H86O21/c1-23-32(56)35(59)39(63)45(69-23)73-42-27(20-54)70-43(41(65)37(42)61)68-22-28-34(58)36(60)40(64)46(71-28)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-44-38(62)33(57)26(55)21-67-44)49(4,5)29(50)11-14-52(30,8)51(24,7)16-1 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4 1058.57 21626481 50322751 CHEMBL1171250 BXGC0022717 n.a C15H14O3 WRHNDZLGEDCHHD-FPLPWBNLSA-N CC(/C=C\C1=C(O)c2c(C(=O)C1=O)cccc2)C InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-9,16H,1-2H3/b8-7- 4-hydroxy-3-[(Z)-3-methylbut-1-enyl]naphthalene-1,2-dione 242.09 98509034 BXGC0022718 n.a C38H63N9O11S BGPOFWQCVNOCBG-ACUUMOLVSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@H](CC[S@](=O)C)N=C(O)CN=C([C@@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)CCC(=N)O)O)[C@H](O)C)O)C InChI=1S/C38H63N9O11S/c1-7-21(4)30-38(57)47-16-9-10-26(47)34(53)42-23(12-13-28(39)49)33(52)45-31(22(5)48)36(55)40-19-29(50)41-24(14-17-59(6)58)32(51)43-25(18-20(2)3)37(56)46-15-8-11-27(46)35(54)44-30/h20-27,30-31,48H,7-19H2,1-6H3,(H2,39,49)(H,40,55)(H,41, 853.44 BXGC0022719 Odoratisol A C21H24O5 LYZVPGMCGPXCQO-QWTYKDCCSA-N C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H24O5/c1-6-7-13-8-15-12(2)20(26-21(15)18(9-13)25-5)14-10-16(23-3)19(22)17(11-14)24-4/h6-12,20,22H,1-5H3/b7-6+/t12-,20-/m0/s1 2,6-dimethoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol 356.16 11703153 BXGC0022720 n.a C25H36O9 KVGBHCCJIVKGGD-WXKHRUMCSA-N CC=C(C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@H]2[C@H](OC(=O)CC(C)C)[C@](C[C@@H]2O[C@@]1(O)[C@@H](C)C2)(C)O)C InChI=1S/C25H36O9/c1-8-13(4)22(27)33-20-18-15(6)23(28)32-19(18)21(31-17(26)9-12(2)3)24(7,29)11-16-10-14(5)25(20,30)34-16/h8,12,14,16,18-21,29-30H,6,9-11H2,1-5,7H3/t14-,16+,18+,19+,20-,21-,24+,25-/m0/s1 480.24 123772000 BXGC0022721 Cylindrocyclophane A1 C36H55ClO6 XZVMPRPAUUDNLD-YXTQZPCGSA-N CCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCCCl InChI=1S/C36H55ClO6/c1-4-5-14-25-15-8-6-12-23(2)36(43)28-21-31(40)34(32(41)22-28)26(17-10-11-18-37)16-9-7-13-24(3)35(42)27-19-29(38)33(25)30(39)20-27/h19-26,35-36,38-43H,4-18H2,1-3H3/t23-,24-,25-,26+,35+,36+/m0/s1 618.37 46939423 CHEMBL1224861 BXGC0022722 n.a C15H24O3 YFBXOWRALDUHFB-BHPKHCPMSA-N OC[C@H]1CCCC(=C)[C@@H]2[C@@H](CC1=O)[C@](C2)(C)CO InChI=1S/C15H24O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h11-13,16-17H,1,3-9H2,2H3/t11-,12-,13-,15+/m1/s1 252.17 BXGC0022723 Dehydropodophyllotoxin C22H18O8 HSSDVCMYTACNSM-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O InChI=1S/C22H18O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,23H,8-9H2,1-3H3 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 410.1 5316463 CHEMBL487214 BXGC0022724 5-Hydroxyferulic acid C10H10O5 YFXWTVLDSKSYLW-UHFFFAOYSA-N COc1cc(C=CC(=O)O)cc(c1O)O InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13) 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid 210.05 160594 BXGC0022725 Lochnerine C20H24N2O2 YTIVOMMYBBBYFH-DKODIHBOSA-N OC[C@H]1[C@@H]2Cc3c([C@H]4N2C/C(=C/C)/C1C4)[nH]c1c3cc(OC)cc1 InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-14-6-12(24-2)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t13?,16-,18+,19+/m1/s1 324.18 6918759 BXGC0022726 3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone C9H11N3O2S ARINKVDYBABITQ-VZUCSPMQSA-N COc1ccc(cc1O)/C=N/NC(=N)S InChI=1S/C9H11N3O2S/c1-14-8-3-2-6(4-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)/b11-5+ [(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea 225.06 6870649 CHEMBL242103 BXGC0022727 9-methoxycanthin-6-one C15H10N2O2 OWCRARVHWCCRAG-UHFFFAOYSA-N COc1ccc2c(c1)n1c(=O)ccc3c1c2ccn3 InChI=1S/C15H10N2O2/c1-19-9-2-3-10-11-6-7-16-12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3 250.07 9881423 CHEMBL504978 BXGC0022728 Clausine K C15H13NO4 LDKCHJXUOLZQQV-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(c(c1)OC)C(=O)O InChI=1S/C15H13NO4/c1-19-8-3-4-9-10-6-11(15(17)18)14(20-2)7-13(10)16-12(9)5-8/h3-7,16H,1-2H3,(H,17,18) 2,7-dimethoxy-9H-carbazole-3-carboxylic acid 271.08 504070 CHEMBL1689806 BXGC0022729 Notoginsenoside R2 C41H70O13 FNIRVWPHRMMRQI-AWISTCESSA-N OC[C@H]1O[C@@H](OC2CC3(C)C(C4(C2C(C)(C)C(O)CC4)C)CC(C2C3(C)CCC2C(CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21?,22?,23-,24?,25-,26?,27?,28 (2R,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[3,12-dihydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-trio 770.48 11968801 BXGC0022730 longilactone C19H26O7 KBBRVTNGCNCUCX-LISBJPICSA-N O[C@@H]1[C@H](C)[C@@H]2C(=O)O[C@H]3[C@@]2([C@H]([C@H]1O)[C@@]1(C)[C@H](O)C(=O)C=C([C@@H]1[C@H]3O)C)C InChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9-,10-,11-,12-,13+,14-,15-,16-,18+,19+/m1/s1 366.17 14589371 BXGC0022731 Codeine-6-Methyl Ether C19H23NO3 HGPQAWTZLJXCTC-SSTWWWIQSA-N CO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13+,15-,18-,19-/m0/s1 (4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 313.17 5492619 CHEMBL412301 BXGC0022732 Vincoside Lactam C26H30N2O8 LBRPLJCNRZUXLS-KUPDLJLDSA-N OC[C@H]1O[C@@H](OC2OC=C3[C@H]([C@H]2C=C)C[C@@H]2N(C3=O)CCc3c2[nH]c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25?,26+/m1/s1 498.2 44567645 CHEMBL480522 BXGC0022733 Eriodictyol-8-glucoside C21H22O11 CMVYWFJFAHQVQP-VHLXACGYSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)O)O)O InChI=1S/C21H22O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-4,13-14,17-19,21-26,28-30H,5-6H2/t13-,14+,17+,18-,19+,21-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 450.12 122221847 BXGC0022734 mahuannin A C30H24O10 LQRHGTVFFPMWCG-JXCVSLFXSA-N Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26+,27-,29+,30-/m1/s1 544.14 5317052 BXGC0022735 n.a C20H31BrO IGLAYEXSNKYXCA-XQNZHQRGSA-N OC[C@H]([C@]1(C)CC=C2[C@H](C1)CC[C@@H]1[C@]2(C)CC[C@@H]2[C@@]1(C)C2)Br InChI=1S/C20H31BrO/c1-18(17(21)12-22)8-7-15-13(10-18)4-5-16-19(15,2)9-6-14-11-20(14,16)3/h7,13-14,16-17,22H,4-6,8-12H2,1-3H3/t13-,14-,16+,17+,18+,19+,20+/m0/s1 366.16 BXGC0022736 (6S,8S,9R,10Z,11aS)-3,6,10-Trimethyl-8-methoxy-9,11a-epoxy-6,7,8,9-tetrahydrocyclodeca[b]furan-2,4(5H,11aH)-dione C16H20O5 UWWWQUSVZMDPOA-GNYXYAQESA-N CO[C@H]1C[C@H](C)CC(=O)C2=C(C(=O)O[C@@]32O[C@@H]1C(=C3)C)C InChI=1S/C16H20O5/c1-8-5-11(17)13-10(3)15(18)21-16(13)7-9(2)14(20-16)12(6-8)19-4/h7-8,12,14H,5-6H2,1-4H3/t8-,12+,14-,16+/m1/s1 292.13 101574639 BXGC0022737 Pachysamine B C29H50N2O AMPGFGUJCWGBEW-XVRSPPRSSA-N CC(=CC(=O)N([C@@H]1CC[C@]2(C(C1)CCC1C2CC[C@]2(C1CC[C@@H]2C(N(C)C)C)C)C)C)C InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20?,21?,22-,23?,24-,25?,26?,28+,29-/m1/s1 N-[(3R,10S,13S,17S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide 442.39 10478554 BXGC0022738 n.a C42H48O13 IDZBMHPXAGXGNB-ZCUXWNRTSA-N O=C(O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1([C@@H]([C@@H]2OC(=O)C)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C)/C=C/c1ccccc1 InChI=1S/C42H48O13/c1-23-29(53-32(46)19-18-27-14-10-8-11-15-27)21-41(39(5,6)49)33(23)34(47)36(54-38(48)28-16-12-9-13-17-28)40(7)30(51-24(2)43)20-31-42(22-50-31,55-26(4)45)35(40)37(41)52-25(3)44/h8-19,29-31,34-37,47,49H,20-22H2,1-7H3/b19-18+/t29-,30-,31+,3 760.31 BXGC0022739 Dendramine C16H25NO3 QSNCUGULHPBRGR-UHFFFAOYSA-N CC(C1C2OC(=O)C1C1(C3(C2N(C)CC3CC1)C)O)C InChI=1S/C16H25NO3/c1-8(2)10-11-14(18)20-12(10)13-15(3)9(7-17(13)4)5-6-16(11,15)19/h8-13,19H,5-7H2,1-4H3 279.18 5316531 BXGC0022740 Persicarin C16H12O10S.K OBHPUIPWBGHSKF-UHFFFAOYSA-M COc1cc(ccc1O)c1oc2cc([O-])cc(c2c(=O)c1OS(=O)(=O)O)O.[K+] InChI=1S/C16H12O10S.K/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15;/h2-6,17-19H,1H3,(H,21,22,23);/q;+1/p-1 potassium;[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl] sulfate 395.01 23669384 CHEMBL471479 BXGC0022741 9-hydroxy-8,10-dehydrothymol C10H12O2 BKYLGDUWVLMQHW-UHFFFAOYSA-N OCC(=C)c1ccc(cc1O)C InChI=1S/C10H12O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,11-12H,2,6H2,1H3 2-(3-hydroxyprop-1-en-2-yl)-5-methylphenol 164.08 20669228 CHEMBL1795993 BXGC0022742 n.a C64H106O33 HUWFAHDWVXUYMW-ONPOFQIWSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC(=O)[C@@H]([C@@H](CC[C@H]([C@@H]3CC[C@@H]4[C@@]3(C)CC[C@@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C)O[C@H]([C@@H]([C@H]2O)O)CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H] InChI=1S/C64H106O33/c1-23(6-7-24(2)29-10-11-30-28-9-8-26-16-27(12-14-63(26,4)31(28)13-15-64(29,30)5)87-58-48(80)42(74)38(70)32(17-65)88-58)25(3)56(85)97-62-55(96-61-52(84)47(79)54(36(21-69)92-61)95-60-50(82)44(76)40(72)34(19-67)90-60)45(77)41(73)37(93-62) 1402.66 BXGC0022743 Barbatin A C34H38O8 ZAYKMDVKSXAHIM-RJGRQJGLSA-N O=C1OC[C@@]2(C1)C[C@H](OC(=O)c1ccccc1)[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1CCC=C2C)C)OC(=O)c1ccccc1)C InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)28(41-30(38)23-15-9-6-10-16-23)27(36)33(4)32(24,3)25(18-34(42-33)19-26(35)39-20-34)40-29(37)22-13-7-5-8-14-22/h5-10,12-16,24-25,27-28,36H,11,17-20H2,1-4H3/t24-,25-,27-,28-,31-,32-,33-,34-/m0/s1 [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate 574.26 16081675 BXGC0022744 Azadirachtin D C34H44O14 SNNRXIOWEMKFFZ-JRBJUOCRSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C)\C InChI=1S/C34H44O14/c1-8-15(2)24(37)46-19-12-18(45-16(3)35)28(4)13-43-21-22(28)31(19)14-44-33(40,26(38)41-7)25(31)29(5,23(21)36)34-20-11-17(30(34,6)48-34)32(39)9-10-42-27(32)47-20/h8-10,17-23,25,27,36,39-40H,11-14H2,1-7H3/b15-8+/t17-,18-,19+,20+,21-,22+,23 676.27 102063005 BXGC0022745 n.a C47H82O2 JRXHHEVIGCDJBO-ZIYUJELESA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@H](C(=C)C)C)C)C InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3/t36-,37-,38-,39+,40+,41+,44-,45+,46-,47+/m1/s1 678.63 BXGC0022746 inulicin C17H24O5 QKUFZFLZBUSEHN-UHFFFAOYSA-N CC(=O)OCCCC(C1=C(C)CC2C(C1O)C(=C)C(=O)O2)C InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3 4-(4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl)pentyl acetate 308.16 25018668 BXGC0022747 n.a C31H36O13 WAPKTPMHNOPFQJ-LUXFGUGESA-N OC[C@@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(c2C)OC(=C)C)[C@H]([C@@H]([C@@H]1C[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C31H36O13/c1-11(2)41-30-12(3)19(9-18-22(30)25(36)15-6-5-14(33)7-16(15)24(18)35)43-31-29(40)26(37)17(21(10-32)44-31)8-20-27(38)28(39)23(34)13(4)42-20/h5-7,9,13,17,20-21,23,26-29,31-34,37-40H,1,8,10H2,2-4H3/t13-,17+,20+,21-,23-,26+,27+,28+,29-,31+/ 616.22 BXGC0022748 sigmoidin D C20H20O7 ASQDBJSRWIDYKK-RDJZCZTQSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c2c(c1)C[C@@H](C(O2)(C)C)O InChI=1S/C20H20O7/c1-20(2)17(25)5-10-3-9(4-14(24)19(10)27-20)15-8-13(23)18-12(22)6-11(21)7-16(18)26-15/h3-4,6-7,15,17,21-22,24-25H,5,8H2,1-2H3/t15-,17-/m0/s1 (2S)-2-[(3S)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 372.12 129362 50274968 CHEMBL516331 BXGC0022749 Jacoumaric acid C39H54O6 FEVUQLLYZLSRLB-HEIPXHRQSA-N O=C(O[C@H]1[C@H](O)C[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29?,30?,32 (1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 618.39 11700083 BXGC0022750 n.a C30H50O3 AFWRKTVVNVXFHY-KZJFYOBUSA-N OC[C@@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)[C@H](C2)O)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C InChI=1S/C30H50O3/c1-18(17-31)19-10-13-27(4)16-24(33)30(7)20(25(19)27)8-9-22-28(5)14-12-23(32)26(2,3)21(28)11-15-29(22,30)6/h18-22,24-25,31,33H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,24-,25+,27+,28-,29+,30-/m0/s1 458.38 76332075 CHEMBL3109389 BXGC0022751 1-Cinnamoylpiperidine C14H17NO KNOXUMZPTHELAO-MDZDMXLPSA-N O=C(N1CCCCC1)/C=C/c1ccccc1 InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2/b10-9+ (E)-3-phenyl-1-piperidin-1-ylprop-2-en-1-one 215.13 764160 CHEMBL2000928 BXGC0022752 Stypodiol C27H40O3 JTFQPSRKDMDRKT-LYIAKFBWSA-N Oc1cc2C[C@]3(Oc2c(c1)C)[C@@H](C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C27H40O3/c1-16-13-19(28)14-18-15-27(30-23(16)18)17(2)7-8-21-25(5)11-10-22(29)24(3,4)20(25)9-12-26(21,27)6/h13-14,17,20-22,28-29H,7-12,15H2,1-6H3/t17-,20-,21+,22-,25-,26+,27-/m0/s1 (2S,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,5'-diol 412.3 11026040 BXGC0022753 Blepharocalyxin C C38H42O7 OCGXHNIZNJTINO-XKXZSYDMSA-N Oc1ccc(cc1)[C@H]1O[C@@H](CCc2ccc(cc2)O)C[C@@H]([C@@H]1[C@@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccc(cc1)O)O InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2/b10-1+/t29-,34+,35+,36+,37+,38-/m1/s1 (2S,3S,4S,6S)-3-[(E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol 610.29 11801874 CHEMBL448211 BXGC0022754 3'-Methoxypuerarin C22H22O10 HQQUZVFMUSCUJS-CPSAJTAXSA-N OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)OC)O InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m0/s1 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 446.12 10095078 BXGC0022755 Isohumulene C15H24 FNXUOGPQAOCFKU-GNEBIQABSA-N C=C1CC/C=C(\C)/CCCC(/C=C\1)(C)C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h7,10,12H,2,5-6,8-9,11H2,1,3-4H3/b12-10-,13-7+ (1E,6Z)-1,8,8-trimethyl-5-methylidenecycloundeca-1,6-diene 204.19 24798696 BXGC0022756 STILBOSTEMIN B C15H16O2 ZGLHZPWZOCCDAY-UHFFFAOYSA-N Oc1cc(CCc2ccccc2)cc(c1C)O InChI=1S/C15H16O2/c1-11-14(16)9-13(10-15(11)17)8-7-12-5-3-2-4-6-12/h2-6,9-10,16-17H,7-8H2,1H3 2-methyl-5-(2-phenylethyl)benzene-1,3-diol 228.12 10376477 CHEMBL464662 BXGC0022757 Peucenin-7-Methylether C16H18O4 ACFZPAPMLYYOCT-UHFFFAOYSA-N COc1cc2oc(C)cc(=O)c2c(c1CC=C(C)C)O InChI=1S/C16H18O4/c1-9(2)5-6-11-13(19-4)8-14-15(16(11)18)12(17)7-10(3)20-14/h5,7-8,18H,6H2,1-4H3 5-hydroxy-7-methoxy-2-methyl-6-(3-methylbut-2-enyl)chromen-4-one 274.12 615800 CHEMBL2164956 BXGC0022758 3-beta-D-Xylopyranoside cyclosiversigenin C35H58O9 VXHVFDQYSSFKAR-MVRGBOKSSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)[C@@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28-,31+,32-,33+,34-,35+/ 622.41 14241104 CHEMBL500607 BXGC0022759 trans-4-Decene C10H20 SOVOPSCRHKEUNJ-VQHVLOKHSA-N CCCCC/C=C/CCC InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h7,9H,3-6,8,10H2,1-2H3/b9-7+ (E)-dec-4-ene 140.16 5364458 BXGC0022760 LECITHIN C52H98NO7P AQJDGYZOTXPNFY-ZFRXABNDSA-N CCCCCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,31,33,37,39,51H,6-14,16,18-20,22,24-30,32,34-36 [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 879.71 53481775 BXGC0022761 n.a C18H16O6 TWBCJAQLHHKHDU-ZETCQYMHSA-N C[C@@H]1Oc2c(C1(C)C)c(O)c1c3c2c(C)cc(c3C(=O)OC1=O)O InChI=1S/C18H16O6/c1-6-5-8(19)10-11-9(6)15-13(18(3,4)7(2)23-15)14(20)12(11)17(22)24-16(10)21/h5,7,19-20H,1-4H3/t7-/m0/s1 328.09 BXGC0022762 Albiflorin-3 C16H18O5 DBPWCIPDCMVUFT-UHFFFAOYSA-N COC(c1c(OC)ccc2c1oc(=O)cc2)C(C(=C)C)O InChI=1S/C16H18O5/c1-9(2)14(18)16(20-4)13-11(19-3)7-5-10-6-8-12(17)21-15(10)13/h5-8,14,16,18H,1H2,2-4H3 8-(2-hydroxy-1-methoxy-3-methylbut-3-enyl)-7-methoxychromen-2-one 290.12 5319464 BXGC0022763 Schinlignin A C23H30O7 NRYABYTUBVDSHN-WVGOSAFVSA-N COc1c(O)cc(cc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H30O7/c1-12-13(2)21(15-10-18(26-4)23(29-7)19(11-15)27-5)30-20(12)14-8-16(24)22(28-6)17(9-14)25-3/h8-13,20-21,24H,1-7H3/t12-,13+,20-,21+/m0/s1 5-[(2S,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,3-dimethoxyphenol 418.2 49871578 CHEMBL3105544 BXGC0022764 epicatechin 5-gallate C22H18O10 LVJJFMLUMNSUFN-DYESRHJHSA-N Oc1cc(OC(=O)c2cc(O)c(c(c2)O)O)c2c(c1)O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21-/m1/s1 [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] 3,4,5-trihydroxybenzoate 442.09 70697735 BXGC0022765 n.a C39H50N8O12S MFEPAAMYDYMBSN-FLXOHRQISA-N CSCC[C@H](C(=N[C@@H]([C@@H](N(C(=O)[C@H]1NCc2c(C1)cc(cc2)O)C)C)C(=N/C=C\1/C[C@H]([C@H](O1)N1CCC(=NC1=O)O)O)O)O)N=C(N[C@H](C(=O)O)Cc1cccc(c1)O)O InChI=1S/C39H50N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)8-7-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-11-9-31(51)44-39(47)58)45-33(52)27(10-12-60-3)42-38(57)43-29(37(55)56)14-21-5-4-6-24(48)13-21/h4-8,13,15,19-20,27-30,32,36,40,48-50H,9-12,14 854.33 BXGC0022766 n.a C36H36O15 WRLHYRADHSNDLJ-PGQKKIPJSA-N OC[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@@H]([C@@H]1OC(=O)C)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@@H]([C@@H]([C@@]1(O2)COC(=O)C)OC(=O)C)C InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m0/s1 708.21 BXGC0022767 n.a C34H24O22 IYMHVUYNBVWXKH-ISSGRLIQSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27+,28+,29-,34-/m1/s1 784.08 BXGC0022768 2'-Hydroxy-2,4',6'-Trimethoxychalcone C18H18O5 KKTYCZKXENFEJP-CMDGGOBGSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1OC InChI=1S/C18H18O5/c1-21-13-10-15(20)18(17(11-13)23-3)14(19)9-8-12-6-4-5-7-16(12)22-2/h4-11,20H,1-3H3/b9-8+ (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one 314.12 637261 CHEMBL258497 BXGC0022769 Quercetin 3-O-Beta-D-Glucuronide 6''-Methyl Ester C22H20O13 DAKHAONGVOPWRO-NTKSAMNMSA-N COC(=O)[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3/t15-,16-,17+,20-,22+/m0/s1 methyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate 492.09 21722016 CHEMBL468872 BXGC0022770 Hispidulin 7-neohesperidoside C28H32O15 HVGMINHJTDNOLV-GSXAJODKSA-N OCC1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O InChI=1S/C28H32O15/c1-10-19(32)22(35)24(37)27(39-10)43-26-23(36)20(33)17(9-29)42-28(26)41-16-8-15-18(21(34)25(16)38-2)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19-20,22-24,26-30,32-37H,9H2,1-2H3/t10?,17?,19-,20+,22-,23-,24?,26?,27-,28+/m0/s1 7-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one 608.17 44258449 BXGC0022771 Cyanidin-3-xylosyl-glucoside C26H28O15 PYHCIQHBARAJGO-UFAJABROSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C26H28O15/c27-10-4-13(29)11-6-17(24(39-16(11)5-10)9-1-2-12(28)14(30)3-9)40-26-23(36)21(34)20(33)18(41-26)8-38-25-22(35)19(32)15(31)7-37-25/h1-6,15,18-23,25-26,31-36H,7-8H2,(H3-,27,28,29,30)/p+1/t15-,18-,19+,20-,21+,22-,23-,25+,26-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 582.16 6325002 BXGC0022772 Limonene oxide C10H16O CCEFMUBVSUDRLG-BBBLOLIVSA-N CC(=C)[C@@H]1CC[C@]2([C@@H](C1)O2)C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 (1R,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane 152.12 449290 LEO BXGC0022773 n.a C26H33NO11 PJIVLFIKRZQZOE-UNLXEKNESA-N C=C[C@H]1[C@@H](OC=C([C@H]1C=Cc1ccc[n+](c1)CCCC(=O)[O-])C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H33NO11/c1-3-16-17(9-8-15-6-4-10-27(12-15)11-5-7-20(29)30)18(24(34)35-2)14-36-25(16)38-26-23(33)22(32)21(31)19(13-28)37-26/h3-4,6,8-10,12,14,16-17,19,21-23,25-26,28,31-33H,1,5,7,11,13H2,2H3/t16-,17+,19-,21-,22+,23-,25+,26+/m1/s1 535.21 BXGC0022774 n.a C22H17NO6 MLIRCDHFNFQJJZ-HNNXBMFYSA-N OC(=O)C[C@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C22H17NO6/c1-23-15(8-19(24)25)20-12(4-5-16-22(20)29-10-26-16)13-3-2-11-6-17-18(28-9-27-17)7-14(11)21(13)23/h2-7,15H,8-10H2,1H3,(H,24,25)/t15-/m0/s1 391.11 BXGC0022775 goitrin C5H7NOS UZQVYLOFLQICCT-BYPYZUCNSA-N SC1=NC[C@@H](O1)C=C InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m0/s1 (5S)-5-ethenyl-1,3-oxazolidine-2-thione 129.02 7568320 BXGC0022776 Nigakilactone K C22H30O7 SNMPZKRDNBYWNT-WFIBXBHZSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](OC)[C@@](C3=CC(=O)O[C@H](C2)[C@]13C)(C)O InChI=1S/C22H30O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,9-11,14,16-17,19,24,26H,8H2,1-6H3/t10-,11+,14-,16+,17-,19-,20+,21-,22+/m1/s1 406.2 12313357 BXGC0022777 Murralongin C15H14O4 PBAZKMWQUBDDLZ-UHFFFAOYSA-N O=CC(=C(C)C)c1c(OC)ccc2c1oc(=O)cc2 InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal 258.09 179620 50428427 CHEMBL1098016 BXGC0022778 6-Acetylfuranofukinol C17H24O4 CXZIQFLLAXJLDS-GPXYYQMSSA-N CC(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)C(CC2)O InChI=1S/C17H24O4/c1-9-8-20-14-7-12-5-6-13(19)10(2)17(12,4)16(15(9)14)21-11(3)18/h8,10,12-13,16,19H,5-7H2,1-4H3/t10-,12+,13?,16+,17+/m0/s1 [(4S,4aS,5R,8aR)-6-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] acetate 292.17 5315813 BXGC0022779 Isoanomallotusin C20H32O3 PMJUFRYZMSQUQD-SHLGWOPSSA-N C=CC1(C)CC2CCC3(C(C2(CC1=O)C)C[C@@H](CC3(C)C)O)O InChI=1S/C20H32O3/c1-6-18(4)10-13-7-8-20(23)15(19(13,5)12-16(18)22)9-14(21)11-17(20,2)3/h6,13-15,21,23H,1,7-12H2,2-5H3/t13?,14-,15?,18?,19?,20?/m0/s1 (6S)-2-ethenyl-6,8a-dihydroxy-2,4a,8,8-tetramethyl-4,4b,5,6,7,9,10,10a-octahydro-1H-phenanthren-3-one 320.24 5318505 BXGC0022780 prim-O-glucosylcimifugin C22H28O11 XIUVHOSBSDYXRG-UVTAEQIVSA-N OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3OC)C[C@H](O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1 (2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one 468.16 14034912 CHEMBL1734606 BXGC0022781 Echinacoside C35H46O20 FSBUXLDOLNLABB-ZBMJVRRDSA-N OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 786.26 44429857 CHEMBL393090 BXGC0022782 n.a C47H72O19 KKNUBUWZXRGNFT-NCJYFSATSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C47H72O19/c1-21-41(64-36-17-31(55-7)43(23(3)60-36)66-45-40(52)39(51)38(50)32(18-48)63-45)29(49)15-34(58-21)65-42-22(2)59-35(16-30(42)54-6)61-26-12-13-46(4)25(14-26)9-10-27-28(46)11-8-24-19-56-47(5)37(24)33(20-57-47)62-44(27)53/h9,19,21-23,26-43,4 940.47 21632985 BXGC0022783 kushenol A C25H28O5 OGBMVWVBHWHRGD-QMHKHESXSA-N CC(=CC[C@H](C(=C)C)Cc1c(O)cc(c2c1O[C@H](CC2=O)c1ccccc1O)O)C InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m0/s1 408.19 133612505 BXGC0022784 Juniperoside II C15H22O7 DZPBFYBMFYHZSM-FBAQFCGOSA-N OC[C@H]1O[C@@H](Oc2cccc(c2[C@H](O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O7/c1-7-4-3-5-9(11(7)8(2)17)21-15-14(20)13(19)12(18)10(6-16)22-15/h3-5,8,10,12-20H,6H2,1-2H3/t8-,10-,12-,13+,14-,15-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[(1R)-1-hydroxyethyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 314.14 10979937 BXGC0022785 n.a C31H50O4 XTJGDUBCSLOTHQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(o1)c(C)c(c(c2O)C)O InChI=1S/C31H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-27(32)28-30(34)24(2)29(33)25(3)31(28)35-26/h23,33-34H,4-22H2,1-3H3 486.37 BXGC0022786 n.a C15H20O3 WLJQSNNKIQSGBT-UHXUCMFUSA-N CC1=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]2(CC[C@@H]1O)C InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h10-11,13,16H,1,4-7H2,2-3H3/t10-,11-,13-,15-/m0/s1 (3aS,5aS,8S,9bS)-8-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 248.14 11459313 BXGC0022787 n.a C25H26O6 RLJJIYPLHFCLRD-INIZCTEOSA-N CC(=CC[C@H](C(=C)C)Cc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O)C InChI=1S/C25H26O6/c1-13(2)5-6-16(14(3)4)11-18-19(27)12-20(28)21-22(29)23(30)24(31-25(18)21)15-7-9-17(26)10-8-15/h5,7-10,12,16,26-28,30H,3,6,11H2,1-2,4H3/t16-/m0/s1 422.17 124355925 BXGC0022788 manninotriose C18H32O16 FZWBNHMXJMCXLU-UHFFFAOYSA-N O=CC(C(C(C(COC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2 2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal 504.17 4125253 BXGC0022789 4,4'-Dihydroxychalcone C15H12O3 FZQLEXXZAVVCCA-XCVCLJGOSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)O InChI=1S/C15H12O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,16-17H/b10-3+ (E)-1,3-bis(4-hydroxyphenyl)prop-2-en-1-one 240.08 5467477 50068224 CHEMBL145927 BXGC0022790 n.a C22H32Br2O4 SJYSXOUMHQMJSR-LHGAXIIMSA-N CC(=O)O[C@]1(CC[C@H](C(C1)(C)C)Br)C[C@H]1CC[C@]23[C@H]1[C@](C)(CC[C@H]2Br)OC3=O InChI=1S/C22H32Br2O4/c1-13(25)27-21(9-7-15(23)19(2,3)12-21)11-14-5-10-22-16(24)6-8-20(4,17(14)22)28-18(22)26/h14-17H,5-12H2,1-4H3/t14-,15-,16-,17-,20+,21-,22-/m1/s1 518.07 46703591 BXGC0022791 n.a C27H44O3 GMBQZIIUCVWOCD-DSGQTALYSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-/m1/s1 416.33 BXGC0022792 Baohuoside III C32H38O14 LTOZMGBYQVZFGJ-UOFAEZIGSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)C InChI=1S/C32H38O14/c1-12(2)5-10-17-18(34)11-19(35)20-22(37)30(28(44-29(17)20)15-6-8-16(33)9-7-15)46-32-26(41)24(39)27(14(4)43-32)45-31-25(40)23(38)21(36)13(3)42-31/h5-9,11,13-14,21,23-27,31-36,38-41H,10H2,1-4H3/t13-,14-,21+,23+,24-,25+,26+,27-,31-,32-/m0/ 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 646.23 6326121 BXGC0022793 Achyrodimer C C40H44O18 GDLOSEKDTGZMKZ-YLRYDLBXSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2[C@H](c3cc(OC)cc(=O)o3)[C@H]([C@H]2c2cc(OC)cc(=O)o2)c2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H44O18/c1-51-21-11-23(55-27(43)13-21)31-29(17-3-7-19(8-4-17)53-39-37(49)35(47)33(45)25(15-41)57-39)32(24-12-22(52-2)14-28(44)56-24)30(31)18-5-9-20(10-6-18)54-40-38(50)36(48)34(46)26(16-42)58-40/h3-14,25-26,29-42,45-50H,15-16H2,1-2H3/t25-,26-,2 812.25 CHEMBL447638 BXGC0022794 Carthamone C21H20O11 YQNGUUQYDSHYMO-ZZXKWVIFSA-N OCC1OC(OC2=C(C(=O)/C=C/c3ccc(cc3)O)C(=CC(=O)C2=O)O)C(C(C1O)O)O InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,25,28-30H,8H2/b6-3+ 5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-3,5-diene-1,2-dione 448.1 12305281 BXGC0022795 n.a C18H21NO6 GKZWOVRDMISXTE-LVPLPSPKSA-N CO[C@@H]1C[C@@H]2N3Cc4c([C@@]2([C@@H]2[C@H]1O2)[C@H](C3)O)cc1c(c4OC)OCO1 InChI=1S/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3/t10-,12+,13+,16+,17+,18+/m1/s1 347.14 BXGC0022796 Ivalin Acetate C17H22O4 QPWCHXDSBJOZCP-LVNYTYFRSA-N CC(=O)O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1 InChI=1S/C17H22O4/c1-9-5-12(20-11(3)18)7-17(4)8-15-13(6-14(9)17)10(2)16(19)21-15/h12-15H,1-2,5-8H2,3-4H3/t12-,13+,14-,15+,17+/m0/s1 [(3aR,4aS,7S,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate 290.15 181263 50433445 CHEMBL2380792 BXGC0022797 eurycomaoside C25H38O12 TYXFVKGQQWDJKA-ZCGIWQPNSA-N OC[C@H]1O[C@@H](O[C@@H]2C=C[C@@]([C@H]3[C@@]2(C)[C@H]2[C@@H](O)[C@H](O)[C@@H]([C@H]4[C@@]2([C@@H]([C@@H]3O)OC4=O)C)C)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H38O12/c1-8-11-21(33)37-20-17(32)18-23(2,34)6-5-10(24(18,3)19(25(11,20)4)15(30)12(8)27)36-22-16(31)14(29)13(28)9(7-26)35-22/h5-6,8-20,22,26-32,34H,7H2,1-4H3/t8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,23-,24+,25+/m1/s1 530.24 11283976 BXGC0022798 n.a C25H38O6 OJSAVMGAXLXWAY-URGXWBKESA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1)[C@H](OC(=O)C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@H](CC2)OC(=O)C)C)C InChI=1S/C25H38O6/c1-14(26)29-17-6-11-25(5)19-7-9-24(4)10-8-21(30-15(2)27)23(24)18(19)13-22(20(25)12-17)31-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18+,19-,20+,21-,22+,23+,24+,25+/m0/s1 434.27 BXGC0022799 n.a C13H12O5 DCPNNRFDXDAPGT-UHFFFAOYSA-N CCc1c(O)cc2c(c1O)C(=O)C(=C(C2=O)O)C InChI=1S/C13H12O5/c1-3-6-8(14)4-7-9(12(6)17)10(15)5(2)11(16)13(7)18/h4,14,16-17H,3H2,1-2H3 248.07 BXGC0022800 bisbenzylisoquinoline C23H19N BJWWOUUGCAPHOV-UHFFFAOYSA-N c1ccc(cc1)Cc1nc(Cc2ccccc2)c2c(c1)cccc2 InChI=1S/C23H19N/c1-3-9-18(10-4-1)15-21-17-20-13-7-8-14-22(20)23(24-21)16-19-11-5-2-6-12-19/h1-14,17H,15-16H2 1,3-dibenzylisoquinoline 309.15 22169421 BXGC0022801 n.a C23H28O4 LTNUIRWCFRFMTE-LGCXBAODSA-N O=C1O[C@@H]2[C@H]([C@H]3[C@@H]1[C@H]1C=C([C@@H]3C[C@@H]1C(C)C)C)O[C@@H]([C@H]2O)c1ccccc1 InChI=1S/C23H28O4/c1-11(2)14-10-15-12(3)9-16(14)18-17(15)21-22(27-23(18)25)19(24)20(26-21)13-7-5-4-6-8-13/h4-9,11,14-22,24H,10H2,1-3H3/t14-,15+,16+,17-,18+,19-,20-,21+,22+/m1/s1 368.2 21602289 BXGC0022802 Picroside I C24H28O11 XZGPUOQGERGURE-LUVHZPKESA-N OC[C@@]12O[C@H]2[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 [(2R,3S,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate 492.16 6440892 CHEMBL454577 BXGC0022803 Farfugin A C15H18O QUNSESJRLJEVEV-VIFPVBQESA-N Cc1cc2occ(c2c2c1CCC[C@@H]2C)C InChI=1S/C15H18O/c1-9-5-4-6-12-10(2)7-13-15(14(9)12)11(3)8-16-13/h7-9H,4-6H2,1-3H3/t9-/m0/s1 (9S)-1,5,9-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran 214.14 42608143 BXGC0022804 Psammosilenin A C51H64N8O8 NTDOASLXLMRACR-UHFFFAOYSA-N CC(CC1N=C(O)C2CCCN2C(=O)C(C)N=C(O)C(Cc2ccccc2)N=C(O)C(N=C(C2N(C(=O)C(N=C(C3N(C1=O)CCC3)O)Cc1ccccc1)CCC2)O)Cc1ccccc1)C InChI=1S/C51H64N8O8/c1-32(2)28-39-50(66)58-26-15-24-43(58)48(64)56-40(31-36-20-11-6-12-21-36)51(67)59-27-14-23-42(59)46(62)54-38(30-35-18-9-5-10-19-35)45(61)53-37(29-34-16-7-4-8-17-34)44(60)52-33(3)49(65)57-25-13-22-41(57)47(63)55-39/h4-12,16-21,32-33,37- 916.48 5320752 BXGC0022805 n.a C30H50 NYHSEYGDWZMIEZ-GCKZLQSBSA-N CC([C@H]1CC[C@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@H]2C1=CC[C@H]1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h11,20-22,24-25H,9-10,12-19H2,1-8H3/t21-,22+,24-,25+,27-,28-,29-,30+/m1/s1 410.39 BXGC0022806 1-(5-Thiophen-2-Ylthiophen-2-Yl)Ethanone C10H8OS2 GKGAOTYPISAEEK-UHFFFAOYSA-N CC(=O)c1ccc(s1)c1cccs1 InChI=1S/C10H8OS2/c1-7(11)8-4-5-10(13-8)9-3-2-6-12-9/h2-6H,1H3 1-(5-thiophen-2-ylthiophen-2-yl)ethanone 208 606422 54022 CHEMBL1345360 BXGC0022807 Flavoxanthin C40H56O3 JRHJXXLCNATYLS-NGZWBNMCSA-N C/C(=C\C=C\C=C(\C=C\C=C(\[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36 (2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 584.42 5281238 BXGC0022808 n.a C19H18O7 LQADQZULWADSGL-UHFFFAOYSA-N COc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cc(c(c1O)OC)C InChI=1S/C19H18O7/c1-8-6-9-12(16(22)17(8)24-3)15(21)13-10(14(9)20)7-11(23-2)18(25-4)19(13)26-5/h6-7,22H,1-5H3 1-hydroxy-2,6,7,8-tetramethoxy-3-methylanthracene-9,10-dione 358.11 118253906 BXGC0022809 Stigmasta-5-en-3-O-(6-O-heptadecanoyl-.beta.-D-glucopyranoside C52H92O7 HHWGMFXJSFQQTR-VFPHLYKHSA-N CCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)37(5)24-25-38(9-2)36(3)4/h26,36-38,40-45,47-50,54-56H,8-25,27-35H2,1-7H3/t37-, [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl heptadecanoate 828.68 15959352 BXGC0022810 Beesioside P C37H62O11 CMJQLRUSNGIUAK-YPMKUGFFSA-N CC(=O)O[C@H]1[C@H](O)C([C@@]2([C@]1(C)C1CCC3[C@@]4([C@@]1(CC2)C4)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C(CC[C@H](C(O)(C)C)O)(O)C InChI=1S/C37H62O11/c1-19(38)47-29-27(43)28(34(7,45)13-11-23(40)32(4,5)44)33(6)15-16-37-18-36(37)14-12-24(48-30-26(42)25(41)20(39)17-46-30)31(2,3)21(36)9-10-22(37)35(29,33)8/h20-30,39-45H,9-18H2,1-8H3/t20-,21?,22?,23-,24+,25+,26-,27-,28?,29+,30+,33-,34?,35 682.43 24883809 BXGC0022811 28-Hydroxylupa-20(29)-ene-3,30-dione C30H46O3 VVGUCLDOXVGZMK-CNRMHUMKSA-N O=CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)CO InChI=1S/C30H46O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h17,20-23,25,32H,1,7-16,18H2,2-6H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1 2-[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-2-enal 454.34 641809 CHEMBL477826 BXGC0022812 n.a C32H32O9 KXVXSZGCAQDLCQ-ANDWUQBRSA-N COc1c(OC)ccc(c1O)[C@@H]1COc2c(C1)cc(c(c2)O)[C@@H](c1ccc(cc1O)O)[C@@H](Cc1ccc(cc1)O)O InChI=1S/C32H32O9/c1-39-28-10-9-22(31(38)32(28)40-2)19-12-18-13-24(26(36)15-29(18)41-16-19)30(23-8-7-21(34)14-25(23)35)27(37)11-17-3-5-20(33)6-4-17/h3-10,13-15,19,27,30,33-38H,11-12,16H2,1-2H3/t19-,27+,30+/m0/s1 560.2 BXGC0022813 alpha-Cuparenol C15H22O AFRLMSOCDMQZOR-HIFRSBDPSA-N O[C@@H]1CC[C@@](C1(C)C)(C)c1ccc(cc1)C InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15+/m1/s1 (1R,3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-ol 218.17 5316200 BXGC0022814 Oxytroflavoside C C34H40O19 CQADSNASXBHFTJ-RDPGBORESA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1OC(=O)C[C@](CC(=O)O)(O)C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C34H40O19/c1-13-23(41)25(43)26(44)32(48-13)53-31-27(45)29(51-21(40)11-34(2,46)10-20(38)39)19(12-35)50-33(31)52-30-24(42)22-17(37)8-16(47-3)9-18(22)49-28(30)14-4-6-15(36)7-5-14/h4-9,13,19,23,25-27,29,31-33,35-37,41,43-46H,10-12H2,1-3H3,(H,38,39)/t (3S)-3-hydroxy-5-[(2R,3R,4S,5R,6S)-4-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3-methyl-5-oxopentanoic acid 752.22 60200220 CHEMBL2071419 BXGC0022815 Pabularin A C28H30O13 ISXGHEKJMRQGFQ-CLASKDJUSA-N OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@@H]([C@H]([C@@H]1O)O)OC(C(O)(C)C)COc1c2ccoc2cc2c1ccc(=O)o2 InChI=1S/C28H30O13/c1-13-24(16(30)7-9-35-13)41-27-26(23(33)22(32)19(11-29)39-27)40-20(28(2,3)34)12-37-25-14-4-5-21(31)38-18(14)10-17-15(25)6-8-36-17/h4-10,19-20,22-23,26-27,29,32-34H,11-12H2,1-3H3/t19-,20?,22-,23+,26-,27+/m1/s1 4-[2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-3-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one 574.17 11124670 BXGC0022816 Gesneroidin E C30H42O11 ONYJINZYRQAZKG-OMNZCLCYSA-N CC(=O)O[C@@H]1[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@@]2(C)[C@H]2[C@@]3([C@H]1OC(=O)C)C[C@H](C(=C)[C@H]3O)C[C@@H]2OC(=O)C)OC(=O)C InChI=1S/C30H42O11/c1-13-19-10-20(37-14(2)31)24-29(9)22(39-16(4)33)11-21(38-15(3)32)28(7,8)25(29)23(40-17(5)34)27(41-18(6)35)30(24,12-19)26(13)36/h19-27,36H,1,10-12H2,2-9H3/t19-,20+,21+,22+,23-,24+,25-,26-,27+,29+,30+/m1/s1 578.27 10650858 BXGC0022817 n.a C21H26N2O3 RGXKJLTVROJBKZ-NWERNARMSA-N COC(=O)[C@@H]([C@H]1C[C@@H]2N(C/C/1=C\C)CCc1c2[nH]c2c1cccc2)CO InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3+/t16-,17+,19-/m0/s1 methyl (2S)-2-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate 354.19 6440652 CHEMBL453018 BXGC0022818 n.a C16H18O9 MUFNHZJDHKPFLB-XTQGACGMSA-N O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)O)/C=C/c1cccc(c1O)O InChI=1S/C16H18O9/c17-9-3-1-2-8(13(9)21)4-5-12(20)25-14-10(18)6-16(24,15(22)23)7-11(14)19/h1-5,10-11,14,17-19,21,24H,6-7H2,(H,22,23)/b5-4+/t10-,11-,14-,16+/m1/s1 354.1 BXGC0022819 Fabianine C14H21NO ZKWQRKACMGTYMH-JOYOIKCWSA-N Cc1ccc2c(n1)[C@@H](CC[C@@H]2C)C(O)(C)C InChI=1S/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3/t9-,12+/m0/s1 2-[(5S,8R)-2,5-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl]propan-2-ol 219.16 442529 BXGC0022820 MULTIRADIATIN C20H22O6 AUJNARNSAAQNAK-WWHLYTOASA-N CC(=CC(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C(=O)[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)C InChI=1S/C20H22O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15,17-18H,4H2,1-3,5H3/t10-,12-,15+,17-,18-,20-/m0/s1 [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate 358.14 442284 BXGC0022821 Lamiophlomiol A C11H14O6 DBSFXQQYSTYAIT-YZDIHIQWSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](O)[C@H]1[C@@]2(O1)C)O InChI=1S/C11H14O6/c1-11-6-5(7(12)8(11)17-11)4(9(13)15-2)3-16-10(6)14/h3,5-8,10,12,14H,1-2H3/t5-,6-,7+,8+,10-,11-/m1/s1 methyl (1aR,1bS,2R,5aS,6S,6aS)-2,6-dihydroxy-1a-methyl-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-d]pyran-5-carboxylate 242.08 5318924 BXGC0022822 delta-cotonefuran C14H12O5 UOMKWMFPHKNOIU-UHFFFAOYSA-N COc1c(O)c(OC)cc2c1oc1c2ccc(c1)O InChI=1S/C14H12O5/c1-17-11-6-9-8-4-3-7(15)5-10(8)19-13(9)14(18-2)12(11)16/h3-6,15-16H,1-2H3 260.07 46879745 CHEMBL1080487 BXGC0022823 TaxachitrieneA C32H44O13 PWYWKQLSVHAYNO-KGEPRWODSA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1O)OC(=O)C)\C)/OC(=O)C)OC(=O)C)C InChI=1S/C32H44O13/c1-15-26(41-18(4)34)12-24-28(43-20(6)36)11-23(14-40-17(3)33)25(39)13-27(42-19(5)35)16(2)30(44-21(7)37)31(45-22(8)38)29(15)32(24,9)10/h11,24-28,31,39H,12-14H2,1-10H3/b23-11+,30-16-/t24-,25-,26-,27-,28-,31+/m0/s1 636.28 124511123 BXGC0022824 n.a C31H48O4 OEHQMDICZNEUSV-TUYOCNMCSA-N CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@H]1[C@H]2CC[C@@]2(C1=CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C31H48O4/c1-19(32)35-25-12-14-29(6)21-10-13-30(7)22(20(21)8-9-23(29)28(25,4)5)11-15-31(26(33)34)17-16-27(2,3)18-24(30)31/h11,20-21,23-25H,8-10,12-18H2,1-7H3,(H,33,34)/t20-,21-,23-,24-,25+,29-,30-,31-/m1/s1 484.36 BXGC0022825 2,3,5-Tribromo-6-(2,4-Dibromophenoxy)Phenol C12H5Br5O2 DQWSPMONGKASSJ-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1c(Br)cc(c(c1O)Br)Br InChI=1S/C12H5Br5O2/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4,18H 2,3,5-tribromo-6-(2,4-dibromophenoxy)phenol 575.62 21576164 CHEMBL402539 BXGC0022826 n.a C57H96O6 WRBHCVUEBAHEDV-ATQUUCEXSA-N CCCCC/C=C\C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C=C\C=C/CCCC)COC(=O)CCCCCCC/C=C/C/C=C\CCCCC InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13,16-22,25-30,54H,4-12,14-15,23-24,31-53H2,1-3H3/b16-1 876.72 BXGC0022827 Inumakilactone A glucoside C24H30O13 QGWDZDZECYBAPW-QXHHVATHSA-N OC[C@H]1O[C@@H](OC([C@H]2OC(=O)C=C3[C@]42O[C@@H]4[C@H]2OC(=O)[C@@]4([C@H]2[C@]3(C)[C@H]2O[C@H]2[C@@H]4O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6?,7-,10-,11+,12-,13+,14+,15-,16+,17-,18+,19-,20-,22-,23-,24-/m1/s1 526.17 101600200 BXGC0022828 n.a C16H25BrO XPQMLHZRJMEVJN-FMKPAKJESA-N O[C@@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CCC(=C(C2)C)C InChI=1S/C16H25BrO/c1-10-6-7-16(9-11(10)2)12(3)8-13(18)14(17)15(16,4)5/h13-14,18H,3,6-9H2,1-2,4-5H3/t13-,14-,16+/m1/s1 312.11 BXGC0022829 n.a C30H18O10 MNTSOBLYWJLVEK-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-25(39-27(29)10-16)14-1-4-18(5-2-14)38-24-6-3-15(7-19(24)33)26-13-23(37)30-21(35)9-17(32)11-28(30)40-26/h1-13,31-35H 2-[4-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one 538.09 21574503 BXGC0022830 3,4,2',4',alpha-Pentahydroxydihydrochalcone C15H14O6 CYRHKFJOQQQLAM-CQSZACIVSA-N Oc1ccc(c(c1)O)C(=O)[C@@H](Cc1ccc(c(c1)O)O)O InChI=1S/C15H14O6/c16-9-2-3-10(12(18)7-9)15(21)14(20)6-8-1-4-11(17)13(19)5-8/h1-5,7,14,16-20H,6H2/t14-/m1/s1 (2R)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-hydroxypropan-1-one 290.08 10732214 CHEMBL2397761 BXGC0022831 (1S)-1alpha-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4,7alpha-dicarboxylic acid dimethyl ester C18H26O11 KVSFLKZCIIGPEC-SVEKQWPTSA-N COC(=O)[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O11/c1-25-15(23)8-4-3-7-9(16(24)26-2)6-27-17(11(7)8)29-18-14(22)13(21)12(20)10(5-19)28-18/h6-8,10-14,17-22H,3-5H2,1-2H3/t7-,8+,10-,11+,12-,13+,14-,17+,18+/m1/s1 dimethyl (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylate 418.15 101673971 BXGC0022832 sinomenine C17H21NO2 HJMBLPWMTXSDPK-RDJZCZTQSA-N CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCc1c3cc(O)cc1 InChI=1S/C17H21NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-4,10,15,19H,5-9,11H2,1H3/t15-,17-/m0/s1 (2S,13bS)-2-methoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol 271.16 21769966 BXGC0022833 4-coumarate C9H8O3 NGSWKAQJJWESNS-ZZXKWVIFSA-M OC(=O)/C=C/c1ccc(cc1)[O-] InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+ 4-[(E)-2-carboxyethenyl]phenolate 163.04 54708745 BXGC0022834 n.a C29H36O8 MNTIPTDDNVUOOA-POWCGZSZSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C[C@@H](O)C(=O)C1(C)C InChI=1S/C29H36O8/c1-7-27(5)15-19(37-24(33)17-11-9-8-10-12-17)22-28(6)14-18(31)23(32)26(3,4)20(28)13-21(36-16(2)30)29(22,35)25(27)34/h7-12,18-22,31,35H,1,13-15H2,2-6H3/t18-,19-,20+,21-,22-,27+,28+,29+/m1/s1 512.24 BXGC0022835 2,3-Dehydrosarsalignone C27H40N2O2 LRFXJBOQCHWLNK-QKEASFQJSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC=C(C2=O)N=C(/C(=C/C)/C)O)C InChI=1S/C27H40N2O2/c1-7-16(2)25(31)29-23-13-15-27(5)21-12-14-26(4)19(17(3)28-6)10-11-20(26)18(21)8-9-22(27)24(23)30/h7,9,13,17-21,28H,8,10-12,14-15H2,1-6H3,(H,29,31)/b16-7+/t17-,18-,19+,20-,21-,26+,27+/m0/s1 (E)-N-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 424.31 44587283 CHEMBL525190 BXGC0022836 5,7-Dihydroxy-2-(6-phenylhexyl)-gamma-chromene-4-one C21H22O4 FLHVQRQJWZFNJO-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)CCCCCCc1ccccc1 InChI=1S/C21H22O4/c22-16-12-18(23)21-19(24)14-17(25-20(21)13-16)11-7-2-1-4-8-15-9-5-3-6-10-15/h3,5-6,9-10,12-14,22-23H,1-2,4,7-8,11H2 5,7-dihydroxy-2-(6-phenylhexyl)chromen-4-one 338.15 101219429 BXGC0022837 Corynoxeine C22H26N2O4 MUVGVMUWMAGNSY-QCJVZUPCSA-N CO/C=C(\[C@H]1CC2N(C[C@@H]1C=C)CCC12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19?,22?/m0/s1 methyl (E)-2-[(6'R,7'S)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 382.19 5316103 BXGC0022838 Salvipalolide C20H22O6 ZZTRHSUISCWRCE-YBTHPKLGSA-N O=C1Oc2c(O)c(C(C)C)c(c3c2[C@](C1)(C)[C@@H](CC3=O)C(=C)C(=O)C)O InChI=1S/C20H22O6/c1-8(2)14-17(24)15-12(22)6-11(9(3)10(4)21)20(5)7-13(23)26-19(16(15)20)18(14)25/h8,11,24-25H,3,6-7H2,1-2,4-5H3/t11-,20-/m0/s1 358.14 101020948 BXGC0022839 3-Dodecanone, 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)- C19H30O4 OLFTVDCWBVCWNQ-UHFFFAOYSA-N CCCCCCCCCC(=O)C(Cc1ccc(c(c1)OC)O)O InChI=1S/C19H30O4/c1-3-4-5-6-7-8-9-10-16(20)18(22)13-15-11-12-17(21)19(14-15)23-2/h11-12,14,18,21-22H,3-10,13H2,1-2H3 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one 322.21 11666941 BXGC0022840 O-Methyltaxodine C20H29NO3 RBHHHGGATPLHFO-UHFFFAOYSA-N COC1CC=C2C3(C1)N(CCCC1C3C=C(OC)C(=C1)OC)CC2 InChI=1S/C20H29NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6,11-12,14,16-17H,4-5,7-10,13H2,1-3H3 331.21 5319776 BXGC0022841 Loniphenyruviridoside D C25H28O12 GHPOIRJQBGGCSC-SPFBNEDVSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1OC(=O)C(=C1c1ccccc1)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H28O12/c1-2-12-13(8-15-17(19(28)23(33)35-15)11-6-4-3-5-7-11)14(22(31)32)10-34-24(12)37-25-21(30)20(29)18(27)16(9-26)36-25/h2-7,10,12-13,15-16,18,20-21,24-30H,1,8-9H2,(H,31,32)/t12-,13+,15-,16-,18-,20+,21-,24+,25+/m1/s1 (2S,3R,4S)-3-ethenyl-4-[[(2R)-4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid 520.16 56598469 CHEMBL1928041 BXGC0022842 E-15-Heptadecenal C17H32O TWWSXAKLFHYWQT-NSCUHMNNSA-N O=CCCCCCCCCCCCCC/C=C/C InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-3,17H,4-16H2,1H3/b3-2+ (E)-heptadec-15-enal 252.25 5363097 BXGC0022843 Astin K C17H19Cl2N3O4 OCYVXRLSHHMJIN-AMVBZWJASA-N OC[C@@H]1N=C(O)[C@@H]2[C@H](Cl)[C@@H](CN2C(=O)C[C@@H](N=C1O)c1ccccc1)Cl InChI=1S/C17H19Cl2N3O4/c18-10-7-22-13(24)6-11(9-4-2-1-3-5-9)20-16(25)12(8-23)21-17(26)15(22)14(10)19/h1-5,10-12,14-15,23H,6-8H2,(H,20,25)(H,21,26)/t10-,11-,12+,14-,15+/m1/s1 (3S,6R,11R,12S,12aR)-11,12-dichloro-3-(hydroxymethyl)-6-phenyl-3,5,6,7,10,11,12,12a-octahydro-2H-pyrrolo[1,2-a][1,4,7]triazecine-1,4,8-trione 399.08 102599562 BXGC0022844 Barbatin B C34H38O8 XDBXJSPSWNIIHW-RJGRQJGLSA-N O=C1OC[C@@]2(C1)C[C@H](O)[C@]1([C@](O2)(C)[C@@H](OC(=O)c2ccccc2)[C@@H]([C@@]2([C@@H]1CCCC2=C)C)OC(=O)c1ccccc1)C InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)27(40-29(37)22-13-7-5-8-14-22)28(41-30(38)23-15-9-6-10-16-23)33(4)32(24,3)25(35)18-34(42-33)19-26(36)39-20-34/h5-10,13-16,24-25,27-28,35H,1,11-12,17-20H2,2-4H3/t24-,25-,27-,28-,31-,32-,33-,34-/m0/s1 [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5-benzoyloxy-1-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate 574.26 16081677 BXGC0022845 4-Hydroxypanduratin A C25H28O4 AYPOOQWQTQIRFW-ZRCGQRJVSA-N CC(=CC[C@@H]1C(=CC[C@H]([C@@H]1C(=O)c1c(O)cc(cc1O)O)c1ccccc1)C)C InChI=1S/C25H28O4/c1-15(2)9-11-19-16(3)10-12-20(17-7-5-4-6-8-17)23(19)25(29)24-21(27)13-18(26)14-22(24)28/h4-10,13-14,19-20,23,26-28H,11-12H2,1-3H3/t19-,20+,23-/m1/s1 [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone 392.2 636530 50185447 CHEMBL210882 BXGC0022846 (S)-7-Hydroxytetrahydroharman C12H14N2O AZTMWIPCEFFOJD-ZETCQYMHSA-N Oc1ccc2c(c1)[nH]c1c2CCN[C@H]1C InChI=1S/C12H14N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6-7,13-15H,4-5H2,1H3/t7-/m0/s1 (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-ol 202.11 101627332 BXGC0022847 n.a C31H50O2 IZEUIYYDWBKERE-KMOJIPNZSA-N CC[C@@H](C(C)C)/C=C/[C@@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23+,25-,26+,27-,28+,29-,30-,31+/m0/s1 454.38 BXGC0022848 4-hydroxybenzyl beta-d-glucopyranoside C13H18O7 WGBHVCJJFIVFAL-UJPOAAIJSA-N OC[C@H]1O[C@@H](OCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-1-3-8(15)4-2-7/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol 286.11 49871127 CHEMBL3609099 BXGC0022849 n.a C33H54O14S2 LQKSLCNTRSRVGF-FPFKFJJGSA-L CC([C@H](C(=O)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)OS(=O)(=O)[O-])C)O)C InChI=1S/C33H54O14S2/c1-16(2)27(35)25(34)13-17(3)21-7-8-22-20-15-26(45-31-29(37)28(36)30(18(4)44-31)47-49(41,42)43)24-14-19(46-48(38,39)40)9-11-33(24,6)23(20)10-12-32(21,22)5/h10,16-22,24,26-31,35-37H,7-9,11-15H2,1-6H3,(H,38,39,40)(H,41,42,43)/p-2/t17-,18 736.28 BXGC0022850 Henrilabdane A C20H32O4 PZEKZRHZHHZLOB-HIOQKSNKSA-N OC/C=C(/[C@@H](C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)O)\C InChI=1S/C20H32O4/c1-13-6-7-17-19(3,9-5-10-20(17,4)18(23)24)15(13)12-16(22)14(2)8-11-21/h8,15-17,21-22H,1,5-7,9-12H2,2-4H3,(H,23,24)/b14-8+/t15-,16+,17+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-5-[(E,2R)-2,5-dihydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 336.23 71550884 BXGC0022851 Methyl eburicoate C32H52O3 TWXAWGPHWPVODQ-KYLJYVTASA-N COC(=O)C(C1CCC2([C@]1(C)CCC1=C2CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)CCC(=C)C(C)C InChI=1S/C32H52O3/c1-20(2)21(3)10-11-22(28(34)35-9)23-14-18-32(8)25-12-13-26-29(4,5)27(33)16-17-30(26,6)24(25)15-19-31(23,32)7/h20,22-23,26-27,33H,3,10-19H2,1-2,4-9H3/t22?,23?,26?,27-,30+,31+,32?/m0/s1 methyl 2-[(3S,10S,13R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoate 484.39 5319602 BXGC0022852 1-desgalloyleugeniin C34H26O22 YKDNTEQLKGYZHT-JSAIFSMWSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34-/m1/s1 786.09 9918701 CHEMBL450376 BXGC0022853 n.a C15H28O2 ULLOYADYWAAQIV-MGPQQGTHSA-N CC[C@@H]1C[C@H](OC1=O)C[C@@H](CCCC(C)C)C InChI=1S/C15H28O2/c1-5-13-10-14(17-15(13)16)9-12(4)8-6-7-11(2)3/h11-14H,5-10H2,1-4H3/t12-,13-,14-/m1/s1 240.21 BXGC0022854 n.a C33H40O21 NRTALHZHXXNSOY-AJRFGLQTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O21/c1-9-19(39)23(43)27(47)32(49-9)54-30-25(45)21(41)17(8-48-31-26(46)24(44)20(40)16(7-34)51-31)52-33(30)53-29-22(42)18-14(38)5-11(35)6-15(18)50-28(29)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16-,17-,19+,2 772.21 BXGC0022855 (3R)-3-Acetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)-(6E)-6-Heptene C21H24O5 QSIWSPJKOPVWIU-NLJSWGTCSA-N CC(=O)O[C@@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccc(cc1)O InChI=1S/C21H24O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h2,4,6-7,9-11,13-14,19,23-25H,3,5,8,12H2,1H3/b4-2+/t19-/m1/s1 [(E,3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl] acetate 356.16 49831947 CHEMBL1270051 BXGC0022856 n.a C30H52Br2O6 HQWJZHVIHPJUEI-JEKRXEKZSA-N Br[C@H]1CC[C@@]2([C@@H](OC1(C)C)CC[C@@]1([C@@H](O2)CC[C@@H](O1)[C@@](CC[C@@H]1OC(C)(C)[C@@H](CC[C@@]1(C)O)Br)(O)C)C)C InChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,27-,28-,29-,30-/m1/s1 666.21 BXGC0022857 Spectrum_001844 C17H12Cl4O5 PPFWMXVOIABRTP-UHFFFAOYSA-N COc1c(Cl)c(C)c2c(c1Cl)OC(=O)c1c(O2)c(Cl)c(c(c1C)Cl)OC InChI=1S/C17H12Cl4O5/c1-5-7-13(10(20)14(23-3)8(5)18)25-12-6(2)9(19)15(24-4)11(21)16(12)26-17(7)22/h1-4H3 435.94 634078 CHEMBL3039100 BXGC0022858 n.a C20H19NO6 XXNNKVDBGXCFHP-NSHGMRRFSA-N CO[C@H]1O[C@@H]2c3cc4OCOc4cc3CCN[C@H]2c2c1c1OCOc1cc2 InChI=1S/C20H19NO6/c1-22-20-16-11(2-3-13-19(16)26-9-23-13)17-18(27-20)12-7-15-14(24-8-25-15)6-10(12)4-5-21-17/h2-3,6-7,17-18,20-21H,4-5,8-9H2,1H3/t17-,18+,20-/m0/s1 369.12 BXGC0022859 Icarrin C34H42O14 CKFAHFBSGLDHJZ-YNASBYAUSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3C[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C34H42O14/c1-14(2)5-10-19-21(46-22-11-17(13-35)25(38)29(42)26(22)39)12-20(36)23-27(40)33(48-34-30(43)28(41)24(37)15(3)45-34)31(47-32(19)23)16-6-8-18(44-4)9-7-16/h5-9,12,15,17,22,24-26,28-30,34-39,41-43H,10-11,13H2,1-4H3/t15-,17+,22+,24-,25+,26-,2 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 674.26 92043064 BXGC0022860 6-deoxy-gulose C6H12O5 PNNNRSAQSRJVSB-VANKVMQKSA-N O=C[C@@H]([C@@H]([C@H]([C@H](O)C)O)O)O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6+/m1/s1 (2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanal 164.07 151257 BXGC0022861 (S)-4-Tetradecanol C14H30O HRDGAIGDKJXHIU-AWEZNQCLSA-N CCCCCCCCCC[C@H](CCC)O InChI=1S/C14H30O/c1-3-5-6-7-8-9-10-11-13-14(15)12-4-2/h14-15H,3-13H2,1-2H3/t14-/m0/s1 (4S)-tetradecan-4-ol 214.23 50930589 BXGC0022862 3,4,8-Trimethoxyphenanthrene-2,5-Diol C17H16O5 RWWKZMYUOWSSPW-UHFFFAOYSA-N COc1c(O)cc2c(c1OC)c1c(O)ccc(c1cc2)OC InChI=1S/C17H16O5/c1-20-13-7-6-11(18)15-10(13)5-4-9-8-12(19)16(21-2)17(22-3)14(9)15/h4-8,18-19H,1-3H3 3,4,8-trimethoxyphenanthrene-2,5-diol 300.1 46871897 CHEMBL1085553 BXGC0022863 n.a C22H28O8 NPUVRWFJDAPMIA-BDPKFFACSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](/C=C/3\C1=C(COC(=O)C)C(=O)O3)(O2)C)\C InChI=1S/C22H28O8/c1-6-12(2)19(24)28-16-9-13(3)22(26)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h6,10,13,16,26H,7-9,11H2,1-5H3/b12-6+,17-10+/t13-,16+,21-,22+/m1/s1 420.18 10002209 50127003 CHEMBL2062865 BXGC0022864 Clerodendroside A C22H20O12 COHYXLXOTCUVTQ-GXQSQTKBSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H20O12/c1-31-9-4-2-8(3-5-9)11-6-10(23)14-12(32-11)7-13(15(24)16(14)25)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22,24-28H,1H3,(H,29,30)/t17-,18+,19+,20-,22+/m0/s1 (2S,3R,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 476.1 5315969 BXGC0022865 (2S)-2-Hydroxy-2-Phenylacetic Acid C8H8O3 IWYDHOAUDWTVEP-ZETCQYMHSA-N O[C@@H](c1ccccc1)C(=O)O InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 (2S)-2-hydroxy-2-phenylacetic acid 152.05 439616 DB03357 SMN 16420 CHEMBL58910 BXGC0022866 n.a C34H26O23 UQLAHIIDGZYPEA-RRSGEQLSSA-N O[C@H]1COC(=O)c2cc(c3c(C(=O)O[C@H]1[C@@H]([C@H](C(=O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)c(c(c2O)O)O InChI=1S/C34H26O23/c35-13-1-8(2-14(36)22(13)43)31(50)56-28(29(30(48)49)57-32(51)9-3-15(37)23(44)16(38)4-9)27-18(40)7-54-33(52)12-5-10(20(41)26(47)21(12)42)19-11(34(53)55-27)6-17(39)24(45)25(19)46/h1-6,18,27-29,35-47H,7H2,(H,48,49)/t18-,27+,28-,29+/m0/s1 802.09 BXGC0022867 Homoferreirin C17H16O6 LMLDNMHDNFCNCW-LBPRGKRZSA-M COc1ccc(c(c1)OC)[C@@H]1COc2c(C1=O)c(O)cc(c2)[O-] InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3/p-1/t12-/m0/s1 (3R)-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2,3-dihydrochromen-5-olate 315.09 25200813 BXGC0022868 daphnoline C35H36N2O6 AKGWXHYTRBFUAD-SXOMAYOGSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1O)OC InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m1/s1 580.26 261477 85441 CHEMBL2262848 BXGC0022869 Chamaejasmenin D C32H26O10 BFPJOJFVZXWMSM-QWWQXMGCSA-N COc1ccc(cc1)[C@H]1Oc2cc(OC)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C32H26O10/c1-39-19-9-5-16(6-10-19)32-28(30(38)26-22(36)13-20(40-2)14-24(26)42-32)27-29(37)25-21(35)11-18(34)12-23(25)41-31(27)15-3-7-17(33)8-4-15/h3-14,27-28,31-36H,1-2H3/t27-,28-,31-,32-/m1/s1 (2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 570.15 11250034 BXGC0022870 n.a C10H16O2 HMSKPLPKGZBWSI-GTNGPMTGSA-N O=C1C[C@@](C)(O)[C@@H]2C[C@H]1C2(C)C InChI=1S/C10H16O2/c1-9(2)6-4-8(9)10(3,12)5-7(6)11/h6,8,12H,4-5H2,1-3H3/t6-,8-,10-/m1/s1 168.12 BXGC0022871 (-)-Ledol C15H26O AYXPYQRXGNDJFU-KYDGKALRSA-N C[C@@H]1CCC2C1[C@@H]1[C@@H](C1(C)C)CC[C@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10?,11+,12?,13+,15+/m1/s1 (1aS,4S,7R,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 6431133 BXGC0022872 n.a C21H34O3 BVQWLNLTCUTXBO-VRRQFBSDSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@](C=C)(O)C)C InChI=1S/C21H34O3/c1-7-19(3,23)14-11-16-15(2)9-10-17-20(16,4)12-8-13-21(17,5)18(22)24-6/h7,16-17,23H,1-2,8-14H2,3-6H3/t16-,17+,19+,20+,21-/m0/s1 334.25 BXGC0022873 n.a C21H28O6 GESOKLRVLMVNMO-CZDKIBKJSA-N COC1=C(C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@@H](C1=O)[C@]1(C)[C@H](C3)[C@H](C)C[C@@H](C1=O)O)C InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11-,12+,13+,14-,18-,20-,21+/m1/s1 376.19 BXGC0022874 Anemarsaponin G C50H80O23 XVPVVWNZAJAPLF-GVHYUSSESA-N OC[C@H]1O[C@@H](O[C@@H]2CC3=CCC4C([C@]3(C[C@H]2O)C)CC[C@]2(C4C[C@H]3C2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-6 1048.51 10056936 BXGC0022875 Acetylatractylodinol C15H12O3 KQELYEKOTPXIHM-NBANWCDVSA-N CC(=O)OC/C=C/C#CC#C/C=C/c1ccco1 InChI=1S/C15H12O3/c1-14(16)17-12-8-6-4-2-3-5-7-10-15-11-9-13-18-15/h6-11,13H,12H2,1H3/b8-6+,10-7+ [(2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diynyl] acetate 240.08 5315531 BXGC0022876 6,8-Dihydroxy-3-Methylisocoumarin C10H8O4 OHHKDUWFPNAEHQ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)cc(oc2=O)C InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3 6,8-dihydroxy-3-methylisochromen-1-one 192.04 5280627 CHEMBL559789 BXGC0022877 n.a C29H34O11 IYDZDFROMNTTBD-DEDSSRKUSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)C4=CC[C@H]3C(O2)(C)C)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@]6([C@@](C5=O)(C)O)O)C InChI=1S/C29H34O11/c1-12-17-19(36-20(12)32)28(35)21-24(4,22(33)25(28,5)34)8-9-26-11-27-14(23(2,3)37-15(27)10-16(30)38-27)7-6-13(26)18(31)29(21,39-17)40-26/h6,12,14-15,17,19,21,34-35H,7-11H2,1-5H3/t12-,14-,15+,17+,19-,21+,24-,25-,26-,27+,28-,29+/m0/s1 558.21 BXGC0022878 Methyl 4-hydroxyphenylacetate C9H10O3 XGDZEDRBLVIUMX-UHFFFAOYSA-N COC(=O)Cc1ccc(cc1)O InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3 methyl 2-(4-hydroxyphenyl)acetate 166.06 518900 BXGC0022879 n.a C31H50O3 YCBSMEKEDOHEQI-WKQJYAATSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@H]1[C@]3(C)CC[C@H](C1(C)C)O)C)C InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22-,23-,24-,25+,28+,29-,30-,31+/m1/s1 methyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 470.38 40884490 BXGC0022880 17-Hydroxykaura-18-oic acid C20H32O3 HHAMKMUMKLXDFQ-GVUXFJDWSA-N OC[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H32O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h13-16,21H,3-12H2,1-2H3,(H,22,23)/t13-,14-,15+,16+,18-,19-,20+/m1/s1 320.24 46210307 BXGC0022881 Atractyloside B C21H38O10 ZQIOVWYOYSNXID-PSWNBIAJSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@]([C@@H]3[C@@H](C2)[C@](C)(O)[C@H](C3)O)(O)CO)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16+,17-,18+,20+,21+/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[(2S,3S,3aR,5R,8R,8aS)-2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 450.25 71448952 BXGC0022882 PICRASINOSIDE B C28H40O11 WBJUWMYAOGSXPY-NBTOIYHCSA-N OC[C@H]1O[C@@H](O[C@@H]2O[C@@H]3C[C@H]4[C@H](C)C=C(C(=O)[C@@]4([C@@H]4[C@@]3([C@@H](C2)C(=C(C4=O)OC)C)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H40O11/c1-11-7-15(35-5)25(34)28(4)13(11)8-17-27(3)14(12(2)23(36-6)22(33)24(27)28)9-18(38-17)39-26-21(32)20(31)19(30)16(10-29)37-26/h7,11,13-14,16-21,24,26,29-32H,8-10H2,1-6H3/t11-,13+,14+,16-,17-,18+,19-,20+,21-,24+,26+,27-,28+/m1/s1 552.26 44576016 CHEMBL451890 BXGC0022883 rhyncophylline C22H28N2O4 DAXYUDFNWXHGBE-PRMJBSFUSA-N CO/C=C(\[C@H]1CC2N(C[C@@H]1CC)CC[C@@]12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19?,22+/m0/s1 methyl (E)-2-[(3R,6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 384.2 117829480 BXGC0022884 capsimine C27H45NO2 IRRHFODGOMSPEE-FIRKVUNCSA-N C[C@H]1CC[C@@H](NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1 (3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol 415.35 134249 CHEMBL520192 BXGC0022885 vermiculine C20H24O8 CFDVIOQSLRJWSU-OFBGZIBBSA-N CC(=O)C[C@@H]1CCC(=O)/C=C/C(=O)O[C@@H](CCC(=O)/C=C/C(=O)O1)CC(=O)C InChI=1S/C20H24O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,17-18H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+/t17-,18-/m0/s1 (3E,8S,11E,16S)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone 392.15 11101249 BXGC0022886 n.a C13H20O2 MDCGEAGEQVMWPE-PLWSPRCSSA-N C[C@H](/C=C/[C@@H]1C(=CC(=O)CC1(C)C)C)O InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+/t10-,12-/m1/s1 208.15 124355562 BXGC0022887 diapolycopendial C30H36O2 OBHXTIIHLYSQRY-RAGRHNDSSA-N O=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=O)\C)\C)\C)/C)/C)/C InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenedial 428.27 11102033 BXGC0022888 Arisantetralone A C20H22O5 PSFZYOUCEGTRJM-RMDKCXRXSA-N COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)C(=O)c2c1cc(OC)c(c2)O InChI=1S/C20H22O5/c1-10-11(2)20(23)14-8-16(22)18(25-4)9-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11+,19-/m1/s1 (2S,3S,4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one 342.15 13844295 CHEMBL1082052 BXGC0022889 2-phenylbutanoate C10H12O2 OFJWFSNDPCAWDK-UHFFFAOYSA-M CCC(c1ccccc1)C(=O)[O-] InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/p-1 2-phenylbutanoate 163.08 3881907 BXGC0022890 m-Hemipic acid C10H10O6 SKBDLRWFSRLIPP-UHFFFAOYSA-N COc1cc(C(=O)O)c(cc1OC)C(=O)O InChI=1S/C10H10O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14) 4,5-dimethoxyphthalic acid 226.05 290988 BXGC0022891 Visanin O C25H34O7 COKNXSNWJZKRPV-LEAOHPQMSA-N CC(=O)C[C@@H]1C(=O)C(=C[C@@H]2[C@]([C@H]1/C=C/OC(=O)C=C(C)C)(C)CC[C@@H]2C(O)(C)C)C(=O)O InChI=1S/C25H34O7/c1-14(2)11-21(27)32-10-8-18-16(12-15(3)26)22(28)17(23(29)30)13-20-19(24(4,5)31)7-9-25(18,20)6/h8,10-11,13,16,18-20,31H,7,9,12H2,1-6H3,(H,29,30)/b10-8+/t16-,18-,19-,20-,25+/m0/s1 (3S,3aS,7S,8S,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-8-[(E)-2-(3-methylbut-2-enoyloxy)ethenyl]-6-oxo-7-(2-oxopropyl)-1,2,3,3a,7,8-hexahydroazulene-5-carboxylic acid 446.23 10456233 BXGC0022892 n.a C33H38O10 PTTHBHMOCTWTSI-VODHJDRPSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@@]2([C@@]([C@H]1OC(=O)C)(C)O)OC3(C)C InChI=1S/C33H38O10/c1-19(34)39-25-26(42-29(37)22-15-11-8-12-16-22)31(5)24(41-28(36)21-13-9-7-10-14-21)17-23-18-33(31,43-30(23,3)4)32(6,38)27(25)40-20(2)35/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24+,25+,26+,27+,31-,32+,33-/m1/s1 594.25 BXGC0022893 Dioseptemloside E C46H74O18 UFEZBYVHQMNKBM-ZULHREFHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@H]([C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@](CO3)(C)CO)C)O)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C46H74O18/c1-19-30-27(64-46(19)12-11-43(4,17-48)18-57-46)15-25-29-24(8-10-45(25,30)6)44(5)9-7-23(13-22(44)14-26(29)49)60-42-39(63-41-36(55)34(53)32(51)21(3)59-41)37(56)38(28(16-47)61-42)62-40-35(54)33(52)31(50)20(2)58-40/h14,19-21,23-42,47-56H,7- 914.49 101855150 BXGC0022894 Pregomisin C22H30O6 RLRKIWSBYUZHIJ-UHFFFAOYSA-N COc1c(O)cc(cc1OC)CC(C(Cc1cc(O)c(c(c1)OC)OC)C)C InChI=1S/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3 5-[4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol 390.2 11315296 BXGC0022895 Convallamarin C57H94O27 PSJVJZYSECBFHJ-ZWQMYNLHSA-N OCC1OC(OCC(=C)CC[C@@]2(O)OC3C(C2C)[C@@]2(C(C3)C3CCC4[C@](C3CC2)(C)C(CC(C4)OC2OC(C)C(C(C2O)O)OC2OC(CO)C(C(C2O)O)O)OC2OC(C)C(C(C2O)O)OC2OC(C)C(C(C2O)O)O)C)C(C(C1O)O)O InChI=1S/C57H94O27/c1-20(19-74-50-43(68)39(64)36(61)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-46(71)41(66)49(23(4)76-51)83-54-45(70)40(65)37(62)32(18-59)80-54)15-33(56(25,7)28(27)11-12-55(29,34)6)81-52-47(72)42(67)48(24(5)77- 1210.6 44135483 BXGC0022896 n.a C12H18O2 WTXBCFKGCNWPLS-LBPRGKRZSA-N CC(=O)OCC1=CC[C@@H](CC1)C(=C)C InChI=1S/C12H18O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4,12H,1,5-8H2,2-3H3/t12-/m0/s1 [(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate 194.13 92168498 BXGC0022897 n.a C30H50O2 DSEKYWAQQVUQTP-GNHDAJIMSA-N O[C@H]1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,26+,27+,28+,29+,30-/m0/s1 (2S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-2-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 442.38 12302767 BXGC0022898 n.a C28H32O6 WNZOVBCBFYFAQY-SRINRWLMSA-N C=CC(c1c(O)cc(c2c1O[C@@]13C[C@H]4[C@@H](C=C1C2=O)[C@](C3=O)(CC=C(C)C)OC4(C)C)O)(C)C InChI=1S/C28H32O6/c1-8-25(4,5)21-19(30)12-18(29)20-22(31)16-11-15-17-13-28(16,33-23(20)21)24(32)27(15,10-9-14(2)3)34-26(17,6)7/h8-9,11-12,15,17,29-30H,1,10,13H2,2-7H3/t15-,17+,27+,28+/m1/s1 464.22 BXGC0022899 Atalaphyllinine C23H23NO4 QJMYUQUOPGKBEZ-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c([nH]2)c(O)ccc1)C InChI=1S/C23H23NO4/c1-12(2)8-9-15-21(27)17-19(14-10-11-23(3,4)28-22(14)15)24-18-13(20(17)26)6-5-7-16(18)25/h5-8,10-11,25,27H,9H2,1-4H3,(H,24,26) 6,11-dihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)-12H-pyrano[2,3-c]acridin-7-one 377.16 122681 CHEMBL508187 BXGC0022900 Sugiol C20H28O2 IPEHJNRNYPOFII-AZUAARDMSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1 (4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 300.21 94162 CHEMBL195296 BXGC0022901 NEROLIDYL FORMATE C16H26O2 GJPVEZJRYIBIOD-RBFDBLARSA-N O=CO[C@@](CC/C=C(/CCC=C(C)C)\C)(C=C)C InChI=1S/C16H26O2/c1-6-16(5,18-13-17)12-8-11-15(4)10-7-9-14(2)3/h6,9,11,13H,1,7-8,10,12H2,2-5H3/b15-11+/t16-/m1/s1 [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] formate 250.19 6436889 BXGC0022902 Atractyloside C30H46O16S2.2K IUCNQFHEWLYECJ-FNAJZLPOSA-L OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](C(=O)[O-])[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)O)OC(=O)CC(C)C.[K+].[K+] InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);; 724.21 442004 BXGC0022903 [(25R)-Spirosta-5-ene-3beta-yl]2-O,3-O-di-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside C45H72O16 LWMZJBVLZFGRJF-VMYAYSHCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-37(53)35(51)32(48)22(4)56-41)38(33(49)29(17-46)58-42)59-40-36(52)34(50)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 11828974 BXGC0022904 Greditsioside Q C78H124O37 NRPDOXMRXGZXFL-QLBFHHPPSA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C) InChI=1S/C78H124O37/c1-11-74(7,100)18-12-13-33(25-79)63(98)101-30-40-50(89)52(91)62(114-67-57(96)53(92)59(32(2)107-67)111-66-58(97)60(39(83)29-104-66)112-64-54(93)46(85)36(80)26-102-64)70(109-40)115-71(99)78-22-21-72(3,4)23-35(78)34-14-15-43-75(8)19-17-45 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]o 1652.78 100973272 BXGC0022905 Allyl cinnamate C12H12O2 KCMITHMNVLRGJU-CMDGGOBGSA-N C=CCOC(=O)/C=C/c1ccccc1 InChI=1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2/b9-8+ prop-2-enyl (E)-3-phenylprop-2-enoate 188.08 641423 CHEMBL2268886 BXGC0022906 1-Homoacevaltrate C25H34O10 QJEWSMDVLSEWAR-OPTATRBJSA-N CCC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@@]3([C@@H]12)CO3)OC(=O)CC(OC(=O)C)(C)C)COC(=O)C)C InChI=1S/C25H34O10/c1-7-14(2)8-20(28)34-23-22-18(17(12-31-23)11-30-15(3)26)9-19(25(22)13-32-25)33-21(29)10-24(5,6)35-16(4)27/h9,12,14,19,22-23H,7-8,10-11,13H2,1-6H3/t14?,19-,22+,23-,25+/m0/s1 [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylpentanoate 494.22 11762744 BXGC0022907 1-Hydroxycanthin-6-one C14H8N2O2 LWYFITNQEPSUDK-UHFFFAOYSA-N Oc1cnc2c3c1c1ccccc1n3c(=O)cc2 InChI=1S/C14H8N2O2/c17-11-7-15-9-5-6-12(18)16-10-4-2-1-3-8(10)13(11)14(9)16/h1-7,17H 236.06 86014459 BXGC0022908 Cyclo(Phe-Ile-) C15H20N2O2 FLAZKCMOQNUBTK-DRZSPHRISA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C1O)Cc1ccccc1)C InChI=1S/C15H20N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9H2,1-2H3,(H,16,19)(H,17,18)/t10-,12-,13-/m0/s1 (3S,6S)-3-benzyl-6-[(2S)-butan-2-yl]piperazine-2,5-dione 260.15 101129992 BXGC0022909 isogambogenic acid C38H46O8 RCWNBHCZYXWDOV-SDNKGDDVSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(C/C=C(/C(=O)O)\C)C4=O)(C)C)C2=O)O)C InChI=1S/C38H46O8/c1-20(2)10-9-11-22(5)13-15-25-30(39)26(14-12-21(3)4)33-29(31(25)40)32(41)27-18-24-19-28-36(7,8)46-37(34(24)42,38(27,28)45-33)17-16-23(6)35(43)44/h10,12-13,16,18,24,28,39-40H,9,11,14-15,17,19H2,1-8H3,(H,43,44)/b22-13+,23-16+/t24-,28+,37+, 630.32 101389903 BXGC0022910 HY-N6847 C27H30O16 UZFVFMDEGBUPFO-ZZZQZPNGSA-N OC[C@H]1O[C@@H](Oc2c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc3c(c2O)c(=O)c(co3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-6-14-18(32)21(35)23(37)26(41-14)40-13-5-12-16(17(31)11(8-39-12)9-1-3-10(30)4-2-9)20(34)25(13)43-27-24(38)22(36)19(33)15(7-29)42-27/h1-5,8,14-15,18-19,21-24,26-30,32-38H,6-7H2/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27+/m1/s1 5-hydroxy-3-(4-hydroxyphenyl)-6,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one 610.15 44207161 BXGC0022911 malonylgenistin C24H22O13 FRAUJUKWSKMNJY-RSEYPYQYSA-N OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/t16-,21-,22+,23-,24-/m1/s1 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid 518.11 15934091 CHEMBL3426722 BXGC0022912 Norbixin C24H28O4 ZVKOASAVGLETCT-UOGKPENDSA-L C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[O-])/C)/C)/C=C/C=C(/C=C/C(=O)[O-])\C InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/p-2/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+ (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate 378.18 25245949 BXGC0022913 cis-3-Hexenyl 2-methylbutanoate C11H20O2 JKKGTSUICJWEKB-SREVYHEPSA-N CC/C=C\CCOC(=O)C(CC)C InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6- [(Z)-hex-3-enyl] 2-methylbutanoate 184.15 5365069 BXGC0022914 3-Methyl-2-penten-4-one C6H10O ZAMCMCQRTZKGDX-PLNGDYQASA-N C/C=C(\C(=O)C)/C InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3/b5-4- (Z)-3-methylpent-3-en-2-one 98.07 5357356 CHEMBL4101963 BXGC0022915 Diisobutyl succinate C12H22O4 QCOAPBRVQHMEPF-UHFFFAOYSA-N CC(COC(=O)CCC(=O)OCC(C)C)C InChI=1S/C12H22O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h9-10H,5-8H2,1-4H3 bis(2-methylpropyl) butanedioate 230.15 70214 BXGC0022916 n.a C24H39NO2 CPFFFQVBOVZIGP-FFIDVGPSSA-N CO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]3[C@]2(O3)[C@@H](N(C)C)C)C)C1)C InChI=1S/C24H39NO2/c1-15(25(4)5)24-21(27-24)14-20-18-8-7-16-13-17(26-6)9-11-22(16,2)19(18)10-12-23(20,24)3/h7,15,17-21H,8-14H2,1-6H3/t15-,17-,18+,19-,20-,21+,22-,23-,24+/m0/s1 373.3 BXGC0022917 TETRACOSYL 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE C34H58O4 VUUWEVURXOCTGG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(c(c1)OC)O InChI=1S/C34H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-38-34(36)28-26-31-25-27-32(35)33(30-31)37-2/h25-28,30,35H,3-24,29H2,1-2H3 tetracosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 530.43 54412038 BXGC0022918 Paeobrin C23H28O11 NIBHZLGVFHPVFJ-SCLBYUEBSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)O[C@]4(C3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-20-23(33-19-17(27)16(26)15(25)12(9-24)31-19)7-13-21(23,14(32-20)8-22(13,29)34-20)10-30-18(28)11-5-3-2-4-6-11/h2-6,12-17,19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15-,16+,17-,19+,20+,21+,22+,23+/m1/s1 480.16 101863447 BXGC0022919 Anhydrosecoisolariciresinol C20H24O5 ROGUIJKVZZROIQ-HZPDHXFCSA-N COc1cc(ccc1O)C[C@@H]1COC[C@H]1Cc1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1 4-[[(3S,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol 344.16 9906140 BXGC0022920 n.a C13H20O2 LWWWERIIOIAWQK-VUHVRTRXSA-N C[C@H](/C=C/C1=C(C)C(=O)CCC1(C)C)O InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3/b6-5+/t9-/m1/s1 208.15 BXGC0022921 Liquiritigenin 7-methylether C16H14O4 OJOSVTQXBSSCMQ-HNNXBMFYSA-N COc1ccc2c(c1)O[C@@H](CC2=O)c1ccc(cc1)O InChI=1S/C16H14O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-8,15,17H,9H2,1H3/t15-/m0/s1 (2S)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 270.09 14157884 BXGC0022922 n.a C15H22O2 CUTPLKRCZNTUMR-AYIJCJCZSA-N C[C@H]1CC(=O)[C@@H]([C@H]2[C@@H]1CC(=O)C(=C2)C)C(C)C InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15+/m0/s1 234.16 BXGC0022923 20-Glucosylginsenoside Rf C48H82O19 FBFMBWCLBGQEBU-PPHIASBESA-N OC[C@H]1O[C@@H](O[C@H]2CC3(C)C(C4(C2C(C)(C)C(O)CC4)C)CC(C2[C@@]3(C)CCC2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(6S,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenant 962.55 6325270 BXGC0022924 n.a C35H28O20 YMGFSEXNBFRWPP-DKDXBXCUSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C35H28O20/c36-14-8-17(39)24-22(9-14)52-30(11-1-2-15(37)16(38)3-11)31(28(24)47)55-35-32(54-34(50)13-6-20(42)26(45)21(43)7-13)29(48)27(46)23(53-35)10-51-33(49)12-4-18(40)25(44)19(41)5-12/h1-9,23,27,29,32,35-46,48H,10H2/t23-,27-,29+,32-,35+/m0/s1 768.12 BXGC0022925 2-(Methylamino)benzoic acid [[(1aR)-9aalpha-(acetyloxy)-1aalpha,1bbeta,4,4aalpha,5,7aalpha,7b,8,9,9a-decahydro-4beta,7balpha-dihydroxy-3-(hydroxymethyl)-1,1,6,8alpha-tetramethyl-5-oxo-1H-cyclopropa[3,4]benzo[1,2-e]azulene]-9beta-yl] ester C30H37NO8 CUWDQBAYWDKQOB-QFYYYBSTSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H]([C@@H]1O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C InChI=1S/C30H37NO8/c1-14-11-19-22(23(14)34)24(35)17(13-32)12-20-25-28(4,5)30(25,39-16(3)33)26(15(2)29(19,20)37)38-27(36)18-9-7-8-10-21(18)31-6/h7-12,15,19-20,22,24-26,31-32,35,37H,13H2,1-6H3/t15-,19-,20+,22-,24-,25-,26-,29+,30-/m1/s1 539.25 21629608 CHEMBL502699 BXGC0022926 Ambolic acid C31H50O3 FCQSIIVNJCMJLB-MAIULJHGSA-N C=C([C@H](C(=O)O)C)CCC([C@H]1CCC2([C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/t20?,21-,22-,23?,24?,25+,28-,29?,30-,31+/m1/s1 470.38 5317854 BXGC0022927 ulopterol C15H18O5 BNLKKFPQJANWMM-CYBMUJFWSA-N COc1cc2oc(=O)ccc2cc1C[C@H](C(O)(C)C)O InChI=1S/C15H18O5/c1-15(2,18)13(16)7-10-6-9-4-5-14(17)20-12(9)8-11(10)19-3/h4-6,8,13,16,18H,7H2,1-3H3/t13-/m1/s1 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one 278.12 176475 BXGC0022928 n.a C25H28O7 GPNDGLHOWXPANW-LJQANCHMSA-N COc1cc2oc3cc(O)c(c(c3c(=O)c2c2c1C[C@@H](O)C(O2)(C)C)CC=C(C)C)OC InChI=1S/C25H28O7/c1-12(2)7-8-13-20-17(10-15(26)23(13)30-6)31-18-11-16(29-5)14-9-19(27)25(3,4)32-24(14)21(18)22(20)28/h7,10-11,19,26-27H,8-9H2,1-6H3/t19-/m1/s1 440.18 BXGC0022929 ent-Sarcophine C20H28O3 CGAKBBMRMLAYMY-MAMCPNLOSA-N C/C/1=C\CC[C@@]2(C)O[C@@H]2CC/C(=C/[C@@H]2C(=C(C)C(=O)O2)CC1)/C InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20-/m1/s1 316.2 101472593 BXGC0022930 n.a C30H56O UBNBPKYIOQKKCQ-GASNPIGISA-N CCCCCCCCCCCC/C=C/C=C(\CCCCCCCCCCCCC)/C=O InChI=1S/C30H56O/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-30(29-31)27-25-23-21-19-17-14-12-10-8-6-4-2/h24,26,28-29H,3-23,25,27H2,1-2H3/b26-24+,30-28+ (2E,4E)-2-tridecylheptadeca-2,4-dienal 432.43 21773677 BXGC0022931 n.a C21H22O9 HJBUYKZTEBZNSH-ONJCETCRSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15-,17-,18-,19+,20-,21-/m1/s1 (2R)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 418.13 51666249 BXGC0022932 1,2,3,6-Tetrahydropyridine C5H9N FTAHXMZRJCZXDL-UHFFFAOYSA-N N1CCC=CC1 InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2 1,2,3,6-tetrahydropyridine 83.07 12750 BXGC0022933 pyrrolidine-1-carboxamide C5H10N2O LCDCPQHFCOBUEF-UHFFFAOYSA-N OC(=N)N1CCCC1 InChI=1S/C5H10N2O/c6-5(8)7-3-1-2-4-7/h1-4H2,(H2,6,8) pyrrolidine-1-carboxamide 114.08 138335 BXGC0022934 n.a C26H32O7 FWELYTXSUXILOC-CMJOXMDJSA-N COc1cc(O)c2c(c1C[C@H](C(=C)C)CCC(O)(C)C)O[C@@H](CC2=O)c1ccc(cc1O)O InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-22(32-5)12-20(29)24-21(30)13-23(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,23,27-29,31H,1,8-10,13H2,2-5H3/t15-,23+/m1/s1 456.21 BXGC0022935 17-Oxolupanine C15H22N2O2 HBYSMHYHSFSCED-QNWHQSFQSA-N O=C1CCC[C@H]2N1C[C@@H]1C[C@H]2C(=O)N2[C@H]1CCCC2 InChI=1S/C15H22N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13H,1-9H2/t10-,11+,12-,13+/m0/s1 262.17 14139904 BXGC0022936 n.a C9H12O4 QTCDAEXXECYNNS-MUWHJKNJSA-N OC[C@]1(O)OC(=O)C[C@@H]2C1=CCC2 InChI=1S/C9H12O4/c10-5-9(12)7-3-1-2-6(7)4-8(11)13-9/h3,6,10,12H,1-2,4-5H2/t6-,9+/m1/s1 184.07 BXGC0022937 n.a C22H26O13 AKFOPXJJCZAISC-LNBCOLIQSA-N COc1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H26O13/c1-30-10-6-13(31-2)20(14(7-10)32-3)35-22-19(28)18(27)17(26)15(34-22)8-33-21(29)9-4-11(23)16(25)12(24)5-9/h4-7,15,17-19,22-28H,8H2,1-3H3/t15-,17-,18+,19-,22+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,4,6-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 498.14 21670002 BXGC0022938 n.a C20H21NO4 SEVMOGRSZTVBKT-GJZGRUSLSA-O COc1ccc2c(c1O)[C@@H]1Cc3c([C@H](C2)[N+]1(C)C)cc1c(c3)OCO1 InChI=1S/C20H21NO4/c1-21(2)14-6-11-4-5-16(23-3)20(22)19(11)15(21)7-12-8-17-18(9-13(12)14)25-10-24-17/h4-5,8-9,14-15H,6-7,10H2,1-3H3/p+1/t14-,15-/m0/s1 340.15 BXGC0022939 Thalbaicalidine C21H25NO5 WHOVKGFICRPUBN-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(c(c3CCN1C)O)OC InChI=1S/C21H25NO5/c1-22-7-6-12-17-14(22)8-11-9-15(24-2)16(25-3)10-13(11)18(17)20(26-4)21(27-5)19(12)23/h9-10,14,23H,6-8H2,1-5H3/t14-/m0/s1 (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-ol 371.17 100927112 BXGC0022940 n.a C18H16O8 QPEFETDJDXCFIO-UHFFFAOYSA-N COc1cc2oc(c3cc(O)ccc3O)c(c(=O)c2c(c1O)OC)OC InChI=1S/C18H16O8/c1-23-12-7-11-13(17(24-2)14(12)21)15(22)18(25-3)16(26-11)9-6-8(19)4-5-10(9)20/h4-7,19-21H,1-3H3 360.08 BXGC0022941 S-Propyl thioacetate C5H10OS SBWFWBJCYMBZEY-UHFFFAOYSA-N CCCSC(=O)C InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3 S-propyl ethanethioate 118.05 61295 BXGC0022942 Bruceine E C20H28O9 ZBXITHPYBBXZRG-QYUWQHSUSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@H](O)[C@@]3([C@]4([C@@]1([C@@H](C2)OC(=O)[C@@H]4O)CO3)O)C InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1 412.17 5315510 CHEMBL2037038 BXGC0022943 n.a C35H60O6 NPJICTMALKLTFW-OXJCHFBDSA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@]1(C)CC[C@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35-/m1/s1 576.44 BXGC0022944 sec-Hydroxyaeginetic acid C15H24O5 REBVVIXEBBWIHO-DNWRCJROSA-N OC(=O)/C=C(/C=C/[C@]1(O)[C@](C)(O)CC[C@@H](C1(C)C)O)\C InChI=1S/C15H24O5/c1-10(9-12(17)18)5-8-15(20)13(2,3)11(16)6-7-14(15,4)19/h5,8-9,11,16,19-20H,6-7H2,1-4H3,(H,17,18)/b8-5+,10-9+/t11-,14+,15+/m0/s1 (2E,4E)-3-methyl-5-[(1R,3S,6R)-1,3,6-trihydroxy-2,2,6-trimethylcyclohexyl]penta-2,4-dienoic acid 284.16 15693862 BXGC0022945 3,4,5-trihydroxystilbene C14H12O3 IYWFOPPYQUEKHN-VOTSOKGWSA-N Oc1cc(/C=C/c2ccccc2)cc(c1O)O InChI=1S/C14H12O3/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,15-17H/b7-6+ 5-[(E)-2-phenylethenyl]benzene-1,2,3-triol 228.08 9964599 CHEMBL455488 BXGC0022946 n.a C30H52N2O2 XQXRSAUBFZAXNF-YPJAPOCRSA-N OC(=N[C@H]1CC[C@]2([C@H]([C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)CC(=C(C)C)C InChI=1S/C30H52N2O2/c1-18(2)19(3)17-27(33)31-26-14-16-30(6)24-13-15-29(5)22(20(4)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)34/h20-26,28,34H,9-17H2,1-8H3,(H,31,33)/t20-,21-,22+,23-,24-,25-,26-,28+,29+,30+/m0/s1 N-[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3,4-dimethylpent-3-enamide 472.4 46939343 BXGC0022947 NAGILACTONE F C19H24O4 DYJDPNXKUMPXEJ-SEMCZPAESA-N O=C1OC(C(C)C)C2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)CCC[C@]4(C)C(=O)O3 InChI=1S/C19H24O4/c1-10(2)15-11-8-13-16-18(3,12(11)9-14(20)23-15)6-5-7-19(16,4)17(21)22-13/h8-10,13,15-16H,5-7H2,1-4H3/t13-,15?,16-,18-,19+/m1/s1 316.17 5319997 BXGC0022948 Armepavine C19H23NO3 ZBKFZIUKXTWQTP-KRWDZBQOSA-N COc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(cc1)O)C InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m0/s1 4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol 313.17 680292 CHEMBL1186477 BXGC0022949 anisodamine C17H23NO4 WTQYWNWRJNXDEG-BJWPUDQFSA-N OC[C@H](c1ccccc1)C(=O)O[C@H]1CC2C[C@@H](C(C1)N2C)O InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15?,16-/m0/s1 [(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate 305.16 64704 BXGC0022950 n.a C44H42O15 UGRRBEZTIBVZLE-XLDSACIWSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1c1c(oc2c(c1=O)c(cc(c2)C)c1cc(C)cc2c1c(=O)c(c(o2)c1ccc(cc1)O)[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(cc1)O)O)O InChI=1S/C44H42O15/c1-17-12-24(29-26(14-17)57-41(20-4-8-22(46)9-5-20)32(35(29)49)31-28(16-45)59-44(55)40(54)37(31)51)25-13-18(2)15-27-30(25)36(50)33(42(58-27)21-6-10-23(47)11-7-21)43-39(53)38(52)34(48)19(3)56-43/h4-15,19,28,31,34,37-40,43-48,51-55H,16H2,1 810.25 BXGC0022951 (Z)-2-Methyl-2-butenoic acid [(4S)-2-oxo-3,4abeta,5beta-trimethyl-6beta,9alpha-dihydroxy-2,4,4a,5,6,7,8,8abeta,9,9aalpha-decahydronaphtho[2,3-b]furan]-4beta-yl ester C20H28O6 CEFVJFNDUOLSEQ-YPCLFACHSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2[C@H]([C@@H]2[C@@]1(C)[C@@H](C)[C@@H](O)CC2)O)/C InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-14-10(3)19(24)25-16(14)15(22)12-7-8-13(21)11(4)20(12,17)5/h6,11-13,15-17,21-22H,7-8H2,1-5H3/b9-6-/t11-,12+,13-,15-,16-,17+,20+/m0/s1 [(4S,4aR,5R,6S,8aS,9S,9aS)-6,9-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 364.19 10832600 BXGC0022952 n.a C20H34O2 OLMDNYBRDSKWMV-NWUDTAHTSA-N OC(=O)C[C@@H](CC[C@]1(C)[C@@H](C)CC[C@@]2([C@H]1CCC=C2C)C)C InChI=1S/C20H34O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,14,16-17H,6,8-13H2,1-5H3,(H,21,22)/t14-,16+,17+,19-,20+/m1/s1 306.26 BXGC0022953 Petasin C19H26O3S OHANKWLYFDFHOJ-ZRMWPANMSA-N CS/C=C\C(=O)OC1CCC2=CC(=O)C(C[C@@]2([C@H]1C)C)C(=C)C InChI=1S/C19H26O3S/c1-12(2)15-11-19(4)13(3)17(22-18(21)8-9-23-5)7-6-14(19)10-16(15)20/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8-/t13-,15?,17?,19+/m0/s1 [(1R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate 334.16 5320503 BXGC0022954 Morindacin C10H14O5 VVELVVLHDHICNB-UYXSQOIJSA-N OCC1=C[C@@H]([C@H]2[C@@H]1COC(=O)[C@H]2CO)O InChI=1S/C10H14O5/c11-2-5-1-8(13)9-6(3-12)10(14)15-4-7(5)9/h1,6-9,11-13H,2-4H2/t6-,7+,8-,9+/m0/s1 (4R,4aS,5R,7aS)-5-hydroxy-4,7-bis(hydroxymethyl)-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one 214.08 11492213 BXGC0022955 Euoverrine B C43H49NO18 WQXGLECMNMWOGT-FLJUZYEESA-N CC(=O)OC[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@](C([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@H](C(=O)O3)C)(C)O InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(59-26(6)49)42(20-54-22(2)45)36(61-38(51)27-13-10-9-11-14-27)32(57-24(4)47)34(60-37(21)50)41(8,53)43(42,62-40)33(30)58-25(5)48/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8 867.29 101217037 BXGC0022956 Isoglycyrol C21H18O6 OJFZQSUOBVJAIP-UHFFFAOYSA-N COc1cc2oc(=O)c3c(c2c2c1CCC(O2)(C)C)oc1c3ccc(c1)O InChI=1S/C21H18O6/c1-21(2)7-6-12-13(24-3)9-15-17(18(12)27-21)19-16(20(23)26-15)11-5-4-10(22)8-14(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3 366.11 5318570 BXGC0022957 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3,8-Dimethoxychromen-4-One C17H14O8 RRYQDECFPVYHLR-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2OC)O)c1ccc(c(c1)O)O InChI=1S/C17H14O8/c1-23-15-11(21)6-10(20)12-13(22)17(24-2)14(25-16(12)15)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-dimethoxychromen-4-one 346.07 5748553 50412289 CHEMBL162550 BXGC0022958 DTXSID90904220 C26H36O12 NFUHNVZGHNEYRG-GKRKWVKGSA-N OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)CCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H36O12/c1-34-18-11-15(6-7-16(18)29)22(30)20(12-27)37-17-8-5-14(10-19(17)35-2)4-3-9-36-26-25(33)24(32)23(31)21(13-28)38-26/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3/t20-,21-,22+,23-,24+,25-,26-/m1/s1 (2R,3R,4S,5S,6R)-2-[3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 540.22 21672401 BXGC0022959 Borassoside B C45H72O18 HMDYSOWCVAYVMA-XMDFISBZSA-N OC[C@H]1CO[C@]2([C@H](C1)O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C InChI=1S/C45H72O18/c1-18-30-27(63-45(18)29(48)12-21(15-46)17-56-45)14-26-24-7-6-22-13-23(8-10-43(22,4)25(24)9-11-44(26,30)5)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(28(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h6,18-21,23-42,46-55H,7-17H2 900.47 102155844 BXGC0022960 n.a C34H42O21 IPNYNJAPZARORI-RDFJHPORSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H42O21/c1-10-20(39)24(43)27(46)32(50-10)49-9-18-22(41)26(45)31(55-33-28(47)25(44)21(40)17(8-35)52-33)34(53-18)54-30-23(42)19-14(38)6-12(36)7-16(19)51-29(30)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3/t10-,17-,1 786.22 BXGC0022961 n.a C54H86O23 JBAKQRHHZYEMSD-DXGXIUOMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C(=O)C[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H] InChI=1S/C54H86O23/c1-21-31(58)34(61)39(66)45(70-21)74-30-18-49(3,4)16-24-23-10-11-27-50(5)14-13-29(52(7,20-56)26(50)12-15-53(27,8)54(23,9)28(57)17-51(24,30)6)73-48-43(38(65)37(64)41(75-48)44(68)69)77-47-42(36(63)33(60)25(19-55)72-47)76-46-40(67)35(62)32( 1102.56 BXGC0022962 SUTHERLANDIOSIDE A C36H60O10 IJIRIYRJOZNSDB-BFVISSDDSA-N OC[C@H]1O[C@@H](OC([C@H](CC[C@H]([C@H]2CC[C@@]3([C@]2(C)CC=C2[C@H]3[C@@H]3C[C@@H]4[C@](C2)(O3)[C@@H](O)C[C@H](C4(C)C)O)C)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O10/c1-18(8-9-24(38)33(4,5)46-31-30(43)29(42)28(41)22(17-37)44-31)20-11-13-35(7)27-19(10-12-34(20,35)6)16-36-23(14-21(27)45-36)32(2,3)25(39)15-26(36)40/h10,18,20-31,37-43H,8-9,11-17H2,1-7H3/t18-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,3 652.42 25137460 CHEMBL454699 BXGC0022963 n.a C15H24O2 WCPOFVDXHFDXHS-KWCYVHTRSA-N CC(=CCC[C@H]([C@@H]1C[C@@H](O)C(=CC1=O)C)C)C InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-14,16H,5,7,9H2,1-4H3/t11-,13+,14-/m1/s1 236.18 BXGC0022964 (-)-Larreatricin C18H20O3 PIBJADPEZQHMQS-CMKMFDCUSA-N C[C@@H]1[C@H](O[C@@H]([C@@H]1C)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m0/s1 4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenol 284.14 26389403 50391882 CHEMBL2147416 BXGC0022965 n.a C24H38O5 KQVWNDSMMYPVJY-PAXOCGFSSA-N CC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CCC[C@@]2([C@@H]2C1=C[C@](O)(CC2)C(C)C)C)COC(=O)C InChI=1S/C24H38O5/c1-15(2)24(27)11-8-19-18(13-24)20(29-17(4)26)12-21-22(5,14-28-16(3)25)9-7-10-23(19,21)6/h13,15,19-21,27H,7-12,14H2,1-6H3/t19-,20+,21+,22-,23+,24+/m0/s1 406.27 BXGC0022966 n.a C35H58O9 VXHVFDQYSSFKAR-ZNDWJJNASA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@@H]1CC[C@]23[C@@H](C1(C)C)[C@H](O)C[C@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,31-,32+,33-,34+,35-/ 622.41 BXGC0022967 1-(4-fluorophenyl)butan-1-ol C10H13FO IRZIMCQXZSILPU-UHFFFAOYSA-N CCCC(c1ccc(cc1)F)O InChI=1S/C10H13FO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7,10,12H,2-3H2,1H3 1-(4-fluorophenyl)butan-1-ol 168.1 102471 BXGC0022968 n.a C41H26O26 UDYKDZHZAKSYCO-DUBXUJTFSA-N O=C1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 934.07 BXGC0022969 Lucidamine A C23H23NO5 OZFFCUIRRDOAHH-KRWDZBQOSA-N COc1c(OC)ccc2c1[C@H](CC(=O)C)N(C)c1c2ccc2c1cc(O)c(c2)O InChI=1S/C23H23NO5/c1-12(25)9-17-21-14(7-8-20(28-3)23(21)29-4)15-6-5-13-10-18(26)19(27)11-16(13)22(15)24(17)2/h5-8,10-11,17,26-27H,9H2,1-4H3/t17-/m0/s1 1-[(6S)-2,3-dihydroxy-7,8-dimethoxy-5-methyl-6H-benzo[c]phenanthridin-6-yl]propan-2-one 393.16 23656474 CHEMBL399861 BXGC0022970 Methyl rhodinolate C11H20O2 ZFLPOPCZMXGUOJ-JTQLQIEISA-N COC(=O)C[C@H](CCC=C(C)C)C InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3/t10-/m0/s1 methyl (3S)-3,7-dimethyloct-6-enoate 184.15 11745305 BXGC0022971 2,3,4-Trimethyl-5-phenyloxazolidine C12H17NO HHPJDYZRNRHFBT-UHFFFAOYSA-N CN1C(C)OC(C1C)c1ccccc1 InChI=1S/C12H17NO/c1-9-12(14-10(2)13(9)3)11-7-5-4-6-8-11/h4-10,12H,1-3H3 2,3,4-trimethyl-5-phenyl-1,3-oxazolidine 191.13 5322112 BXGC0022972 n.a C41H28O27 WTKZYPVTAXZSEM-AHSVKIOASA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)C([C@@]1(O5)O)(O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)40(59,60)41(61)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30, 952.08 21636129 BXGC0022973 n.a C25H40O5 AJRWAVGXZFZZSG-JSFAVJLPSA-N CO[C@@]1(CC[C@H]2C(=C1)[C@H](OC(=O)C)C[C@H]1[C@]2(C)CCC[C@@]1(C)COC(=O)C)C(C)C InChI=1S/C25H40O5/c1-16(2)25(28-7)12-9-20-19(14-25)21(30-18(4)27)13-22-23(5,15-29-17(3)26)10-8-11-24(20,22)6/h14,16,20-22H,8-13,15H2,1-7H3/t20-,21+,22+,23-,24+,25+/m0/s1 420.29 BXGC0022974 3-[(6-O-alpha-L-Rhamnopyranosyl-beta-D-galactopyranosyl)oxy]-4',5-dihydroxy-3',7-dimethoxyflavone C29H34O16 JUIYKRQGQJORHH-SBUDPTTHSA-N COc1cc(ccc1O)c1oc2cc(OC)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-13(30)15(6-11)40-3/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20-,22+,23-,24+,25+,28+,29-/m0/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 638.18 100998070 BXGC0022975 Kanshone H C15H20O BVLHCTFFMIUHGN-JWFUOXDNSA-N O=C1C=C2C=CC[C@H]([C@@]2([C@H]2[C@@H]1C2(C)C)C)C InChI=1S/C15H20O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h5,7-9,12-13H,6H2,1-4H3/t9-,12-,13+,15+/m1/s1 (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-2-one 216.15 86293425 BXGC0022976 n.a C15H24 HOMAFFTYQJEIDP-RMRHIDDWSA-N C=C1CC[C@H]2C[C@@]3([C@@H]1CC[C@@H]3C)C2(C)C InChI=1S/C15H24/c1-10-5-7-12-9-15(14(12,3)4)11(2)6-8-13(10)15/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m0/s1 204.19 BXGC0022977 n.a C15H22N2O2 NUIQLPXJGYIGDX-PGUXBMHVSA-N O[C@@H]1CN2CCC[C@@H]3[C@H]2C(=C2CCCC(=O)N2C3)C1 InChI=1S/C15H22N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h10-11,15,18H,1-9H2/t10-,11-,15-/m0/s1 262.17 BXGC0022978 Biphenyl-4-Amine C12H11N DMVOXQPQNTYEKQ-UHFFFAOYSA-N Nc1ccc(cc1)c1ccccc1 InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2 4-phenylaniline 169.09 7102 CHEMBL44201 BXGC0022979 Isotecleoxine C18H19NO5 GUBVTINFYNHSOX-UHFFFAOYSA-N COc1cc2c(cc1OCC1OC1(C)C)nc1c(c2OC)cco1 InChI=1S/C18H19NO5/c1-18(2)15(24-18)9-23-14-8-12-11(7-13(14)20-3)16(21-4)10-5-6-22-17(10)19-12/h5-8,15H,9H2,1-4H3 7-[(3,3-dimethyloxiran-2-yl)methoxy]-4,6-dimethoxyfuro[2,3-b]quinoline 329.13 11461631 BXGC0022980 Heloniogenin C27H42O4 XWCNCRAHMRTGCU-COMCJOLMSA-N CC1CCC2(OC1)OC1C(C2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@@H]1C[C@H]2O)(C)CCC(C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16?,18?,19-,20-,21-,22?,23-,24?,25+,26-,27?/m1/s1 430.31 24893490 BXGC0022981 Gomaline C20H22N2O3 ROSYVIVZXGKTLK-WUXMJOGZSA-N OC/C=C/1\CN2CCC34C(C1CC2C3=Nc1c4cccc1)C(=O)OC InChI=1S/C20H22N2O3/c1-25-19(24)17-13-10-16-18-20(17,14-4-2-3-5-15(14)21-18)7-8-22(16)11-12(13)6-9-23/h2-6,13,16-17,23H,7-11H2,1H3/b12-6+ 338.16 5317795 BXGC0022982 n.a C27H40O5 OTVKODSLMTVIMI-XPKDROIFSA-N OC[C@]1(C)CC[C@@]2(O1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@H]1C(=O)C2)(C)CC[C@@H](C3)O)C InChI=1S/C27H40O5/c1-15-22-21(31-27(15)10-9-24(2,14-28)32-27)12-19-18-6-5-16-11-17(29)7-8-25(16,3)23(18)20(30)13-26(19,22)4/h5,15,17-19,21-23,28-29H,6-14H2,1-4H3/t15-,17-,18-,19+,21-,22-,23+,24-,25-,26-,27-/m0/s1 444.29 BXGC0022983 7-methylaromadendrin C16H14O6 LZLGHWHSUZVUFZ-JKSUJKDBSA-N COc1cc2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2c(c1)O)O InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3/t15-,16+/m0/s1 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 302.08 181132 CHEMBL491541 BXGC0022984 n.a C29H44O4 TWTJCGZZSCXJRN-SBJHNJPWSA-N OCC1=C2[C@H](C(C1)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C InChI=1S/C29H44O4/c1-17-9-12-29(24(31)32)14-13-27(5)21(23(29)28(17,6)33)8-7-20-22-18(16-30)15-25(2,3)19(22)10-11-26(20,27)4/h8,17,19-20,23,30,33H,7,9-16H2,1-6H3,(H,31,32)/t17-,19-,20-,23-,26-,27-,28-,29+/m1/s1 456.32 BXGC0022985 n.a C19H30O4 KDTNSGQADCHOAV-LCTGDVFESA-N O[C@H]1CC[C@]2([C@@](C1)(O)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@@H](C2)O)C)C InChI=1S/C19H30O4/c1-17-8-12(21)7-14(17)13-4-6-19(23)9-11(20)3-5-18(19,2)16(13)15(22)10-17/h11-14,16,20-21,23H,3-10H2,1-2H3/t11-,12-,13-,14-,16+,17-,18+,19+/m0/s1 322.21 BXGC0022986 CHRYSAROBIN C15H12O3 CBEBNXQBODNTIB-UHFFFAOYSA-N Cc1cc(O)c2c(c1)cc1c(c2)c(O)c(cc1)O InChI=1S/C15H12O3/c1-8-4-10-6-9-2-3-13(16)15(18)12(9)7-11(10)14(17)5-8/h2-7,16-18H,1H3 6-methylanthracene-1,2,8-triol 240.08 221502 CHEMBL1939839 BXGC0022987 Orientin C21H20O11 PLAPMLGJVGLZOV-ASUBHRBBSA-N OCC1O[C@H]([C@@H](C([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14?,17-,18?,19-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 448.1 44257907 BXGC0022988 (2R,3R)-2-Methyl-3-(3,5-dimethoxy-4-hydroxyphenyl)-5-methoxy-2,3-dihydro-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one C21H20O8 FVBTTWTYDYBUNY-MGNBDDOMSA-N COc1cc2ccc(=O)oc2c2c1O[C@@H]([C@H](O2)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H20O8/c1-10-18(12-8-13(24-2)17(23)14(9-12)25-3)29-20-15(26-4)7-11-5-6-16(22)28-19(11)21(20)27-10/h5-10,18,23H,1-4H3/t10-,18+/m1/s1 (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-2-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 400.12 11732116 CHEMBL465326 BXGC0022989 n.a C27H30O14 TWBWSPDILHVKEV-VRLQRIPXSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)26(39-8)15-19(33)14-11(30)6-12(9-2-4-10(29)5-3-9)40-25(14)16(20(15)34)27-24(38)22(36)18(32)13(7-28)41-27/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13-,17+,18-,21+,22+,23-,24-,26+,27+/m1/s1 578.16 BXGC0022990 Cedr-9-ene C15H24 KANBSDYNZJCGLT-UHFFFAOYSA-N CC1C=CC23CC1C(C)(C)C2CCC3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7-8,10-13H,5-6,9H2,1-4H3 204.19 576610 BXGC0022991 Licoisoflavanone C20H18O6 JNDPLDZUOFZXIG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)OCC(C2=O)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-8,13,21-23H,9H2,1-2H3 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one 354.11 392443 BXGC0022992 Adenanthin C26H34O9 WQVYSFSBBFDGRG-FYHXSELJSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)O)C(=O)C2=C InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/m1/s1 490.22 15011073 CHEMBL513653 BXGC0022993 n.a C21H34O4 JHBBZIAPXDEPET-OWRNNQENSA-N CC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)C[C@H](O)[C@@H]([C@@H]2O)O InChI=1S/C21H34O4/c1-4-12-16(22)9-15-11-5-6-14-18(24)19(25)17(23)10-21(14,3)13(11)7-8-20(12,15)2/h11-15,17-19,23-25H,4-10H2,1-3H3/t11-,12+,13+,14-,15+,17+,18-,19+,20-,21-/m1/s1 350.25 BXGC0022994 lanostan-8,24-dien-3-ol C30H50O CAHGCLMLTWQZNJ-UHFFFAOYSA-N CC(=CCCC(C1CCC2(C1(C)CCC1=C2CCC2C1(C)CCC(C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 856 BXGC0022995 Paniculidine C C15H18O5 KOAZVDFZCVBRBA-PMTAXLFXSA-N OC[C@]12CC3OC(=O)C(=C3C(=O)[C@@H]2O1)CCC=C(C)C InChI=1S/C15H18O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,13,16H,3,5-7H2,1-2H3/t10?,13-,15-/m0/s1 (1aS,6aR)-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2a,6a-dihydro-2H-oxireno[2,3-f][1]benzofuran-4,6-dione 278.12 5320406 BXGC0022996 n.a C15H24 WGTRJVCFDUCKCM-AHLTXXRQSA-N C[C@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@@H]12)C3(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12+,13-,14+/m0/s1 204.19 124540680 BXGC0022997 Isopropyl tiglate C8H14O2 QQVQBUXUAZCLLZ-UHFFFAOYSA-N CC(OC(=O)C=C(C)C)C InChI=1S/C8H14O2/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3 propan-2-yl 3-methylbut-2-enoate 142.1 15613 BXGC0022998 Methyl 4-prenyloxycinnamate C15H18O3 DBMLKNYVORYESN-RMKNXTFCSA-N COC(=O)/C=C/c1ccc(cc1)OCC=C(C)C InChI=1S/C15H18O3/c1-12(2)10-11-18-14-7-4-13(5-8-14)6-9-15(16)17-3/h4-10H,11H2,1-3H3/b9-6+ methyl (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoate 246.13 14414116 CHEMBL2376526 BXGC0022999 n.a C17H24O11 WUZGENDUAYSYJW-MEANJNGLSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@@H]2C(=C[C@H]3O)C)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h3,5,8-13,15-16,18-22,24H,4H2,1-2H3/t8-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1 404.13 BXGC0023000 rankinidine C20H24N2O3 ZXRGGMATGWCUBP-MAXSUOQJSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1NC/C(=C\C)/[C@@H]3C[C@H]2OC[C@H]13 InChI=1S/C20H24N2O3/c1-3-12-10-21-16-9-20(18-8-13(12)14(16)11-25-18)15-6-4-5-7-17(15)22(24-2)19(20)23/h3-7,13-14,16,18,21H,8-11H2,1-2H3/b12-3+/t13-,14-,16-,18+,20-/m0/s1 340.18 101855843 CHEMBL3597666 BXGC0023001 1,3-diethenylbenzene C10H10 PRJNEUBECVAVAG-UHFFFAOYSA-N C=Cc1cccc(c1)C=C InChI=1S/C10H10/c1-3-9-6-5-7-10(4-2)8-9/h3-8H,1-2H2 1,3-bis(ethenyl)benzene 130.08 7941 BXGC0023002 n.a C20H22N2O3 IFPNVCKONQNHIZ-JXFKEZNVSA-N COC(=O)[C@@]12COCC=C3[C@@H]1CCN(C3)Cc1c2[nH]c2c1cccc2 InChI=1S/C20H22N2O3/c1-24-19(23)20-12-25-9-7-13-10-22(8-6-16(13)20)11-15-14-4-2-3-5-17(14)21-18(15)20/h2-5,7,16,21H,6,8-12H2,1H3/t16-,20-/m0/s1 338.16 BXGC0023003 2beta-(4-Methyl-3-pentenyl)-2,7-dimethyl-5-hydroxy-2H-1-benzopyran-6-carboxylic acid C18H22O4 LQUGIUKHQGEKIC-SFHVURJKSA-N CC(=CCC[C@@]1(C)C=Cc2c(O1)cc(c(c2O)C(=O)O)C)C InChI=1S/C18H22O4/c1-11(2)6-5-8-18(4)9-7-13-14(22-18)10-12(3)15(16(13)19)17(20)21/h6-7,9-10,19H,5,8H2,1-4H3,(H,20,21)/t18-/m0/s1 (2S)-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carboxylic acid 302.15 101737129 BXGC0023004 n.a C20H32O3 BYSCILLICJJVAQ-OGTXFPKISA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC(=O)[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H32O3/c1-17(2)6-4-7-18(3)15(17)5-8-19-10-13(9-14(22)16(18)19)20(23,11-19)12-21/h13,15-16,21,23H,4-12H2,1-3H3/t13-,15-,16+,18-,19+,20+/m1/s1 320.24 BXGC0023005 (8alpha,9beta,13alpha,14beta,17alpha,18beta)-22alpha-Hydroxy-21,21-dimethyl-29,30-dinorgammaceran-3-one C30H50O2 ZQDCMFHXUJCDNU-VFVVZNAQSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC([C@@H]1O)(C)C)C)C InChI=1S/C30H50O2/c1-25(2)17-18-27(5)19(24(25)32)11-15-29(7)21(27)9-10-22-28(6)14-13-23(31)26(3,4)20(28)12-16-30(22,29)8/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22+,24-,27-,28+,29+,30+/m1/s1 (4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-9-hydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-tetradecahydro-1H-picen-3-one 442.38 21574571 BXGC0023006 (3-sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside C34H42O19 FHIJMQWMMZEFBL-NVJLXFKSSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@@]3(CO)O[C@H]([C@@H]([C@H]3OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1O)OC InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23+,28+,29-, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 754.23 102004380 BXGC0023007 8-Epiloganin C17H26O10 AMBQHHVBBHTQBF-OZIIXKNCSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7-,9+,10-,11-,12-,13+,14-,16+,17+/m1/s1 methyl (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 390.15 10548420 CHEMBL1081586 BXGC0023008 [(1R,3R)-1-(3-Methoxy-4-hydroxyphenethyl)-3-hydroxy-5-(3,4-dihydroxyphenyl)pentyl]beta-D-glucopyranoside C26H36O11 REBVNKVLUNZIRF-VZDPZUTLSA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(c(c2)O)O)O)CCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H36O11/c1-35-21-11-15(5-9-19(21)30)3-7-17(36-26-25(34)24(33)23(32)22(13-27)37-26)12-16(28)6-2-14-4-8-18(29)20(31)10-14/h4-5,8-11,16-17,22-34H,2-3,6-7,12-13H2,1H3/t16-,17-,22-,23-,24+,25-,26-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R,5R)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 524.23 11005885 CHEMBL518704 BXGC0023009 Linderagalactone D C15H18O4 YTEGJRFURGVUIE-YUELXQCFSA-N O=C1O[C@@]2(C(=C1C)C=C1[C@](C2)(C)[C@H](O)CC=C1C)O InChI=1S/C15H18O4/c1-8-4-5-12(16)14(3)7-15(18)11(6-10(8)14)9(2)13(17)19-15/h4,6,12,16,18H,5,7H2,1-3H3/t12-,14-,15+/m1/s1 (8R,8aR,9aS)-8,9a-dihydroxy-3,5,8a-trimethyl-8,9-dihydro-7H-benzo[f][1]benzofuran-2-one 262.12 44254427 BXGC0023010 panaxjapyne A C17H26O PROIGOAKZLZHQV-KHPPLWFESA-N CCCCCCC/C=C\CC#CC#CC(CC)O InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h10-11,17-18H,3-9,12H2,1-2H3/b11-10- (Z)-heptadec-9-en-4,6-diyn-3-ol 246.2 91692598 BXGC0023011 glycyrrhizin C42H62O16 LPLVUJXQOOQHMX-LNCWNFMDSA-N O[C@@H]1C(O[C@@H]2OC(C(=O)O)[C@H]([C@@H](C2O)O)O)[C@@H](OC([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (3S,4S,6R)-6-[(2R,4S,5S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic ac 822.4 44260118 BXGC0023012 n.a C20H18O6 QAEKVSCYVOULAT-UHFFFAOYSA-N C=CC(c1cc(c(cc1O)O)c1coc2c(c1=O)cc(cc2O)O)(C)C InChI=1S/C20H18O6/c1-4-20(2,3)14-7-11(15(22)8-16(14)23)13-9-26-19-12(18(13)25)5-10(21)6-17(19)24/h4-9,21-24H,1H2,2-3H3 354.11 BXGC0023013 n.a C10H18O9 FVPQAMUWCNJRQW-UVFJHJTHSA-N O[C@H]1CO[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@@H](O)CO[C@@H]([C@@H]1O)O InChI=1S/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10+/m0/s1 282.1 BXGC0023014 Notoginsenoside A C54H92O24 NPZAABKZLIBPQV-FDUYOZAUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C/C=C/C(O)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([ InChI=1S/C54H92O24/c1-49(2,70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)2 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2, 1124.6 6451129 BXGC0023015 isochaihulactone C22H22O7 CJLVKDPRUXBTJQ-BESIOYJRSA-N COc1cc(/C=C/2\C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7-/t15-/m0/s1 (3Z,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one 398.14 641765 BXGC0023016 timosaponin AIII C39H64O13 MMTWXUQMLQGAPC-KQRWKONWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-, 740.43 10628815 BXGC0023017 cinchonain I a C25H22O8 DKTDHUGOEJFFSN-PJIJBLCYSA-N O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)C[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O InChI=1S/C25H22O8/c26-17-3-1-11(5-21(17)30)13-7-16-15(8-19(13)28)20(29)10-23-25(16)14(9-24(32)33-23)12-2-4-18(27)22(31)6-12/h1-6,10,13-14,19,26-31H,7-9H2/t13-,14-,19-/m1/s1 (1R,8R,9R)-1,9-bis(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,7,8,9,10-hexahydrobenzo[f]chromen-3-one 450.13 44575965 CHEMBL491580 BXGC0023018 n.a C20H34O2 BORUTNVEHDYDPQ-PEDREWDLSA-N C=C/C(=C/C[C@@]1(O)[C@@H](C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)CO)/C InChI=1S/C20H34O2/c1-6-15(2)10-13-20(22)16(3)8-9-17-18(4,14-21)11-7-12-19(17,20)5/h6,10,16-17,21-22H,1,7-9,11-14H2,2-5H3/b15-10+/t16-,17+,18-,19-,20+/m0/s1 306.26 BXGC0023019 2-Hydroxyvirensic acid C18H14O9 FASOQYQRFUSKHV-UHFFFAOYSA-N O=Cc1c2Oc3c(OC(=O)c2c(c(c1O)O)C)c(C)c(c(c3C)C(=O)O)O InChI=1S/C18H14O9/c1-5-10-16(8(4-19)13(22)12(5)21)26-14-6(2)9(17(23)24)11(20)7(3)15(14)27-18(10)25/h4,20-22H,1-3H3,(H,23,24) 10-formyl-3,8,9-trihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid 374.06 101045806 BXGC0023020 Benzoic acid (R)-1-methyl-2-hydroxyethyl ester C10H12O3 LBPLLQWWWCNJBE-MRVPVSSYSA-N OC[C@H](OC(=O)c1ccccc1)C InChI=1S/C10H12O3/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-/m1/s1 [(2R)-1-hydroxypropan-2-yl] benzoate 180.08 12702415 BXGC0023021 kaikasaponin III C48H78O17 ISTWCKNDZOSMPU-UUOPLRLOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydr 926.52 21629874 BXGC0023022 Brucine N-oxide C23H26N2O5 HHHQMKWPZAYIAE-FXKKXUEFSA-N COc1cc2c(cc1OC)N1C3[C@@]42CCN2(=O)[C@H]4CC4C3C(CC1=O)OCC=C4C2 InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13?,18?,19-,21?,22?,23+,25?/m0/s1 (5aS,8aS)-10,11-dimethoxy-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6-ium-14-one 410.18 54742991 BXGC0023023 n.a C10H14O4 CVLSTHVYJPHTBI-XGEHTFHBSA-N OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1C(=O)OCC2=C InChI=1S/C10H14O4/c1-5-4-14-10(13)9-6(5)2-8(12)7(9)3-11/h6-9,11-12H,1-4H2/t6-,7+,8+,9+/m1/s1 198.09 131136413 BXGC0023024 Arnidiol C30H50O2 IOPDFSGGBHSXSV-MIISSIQISA-N C=C1CC[C@]2([C@@H]([C@@H]1C)[C@H]1CCC3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22?,23+,24+,25+,27+,28-,29-,30-/m1/s1 (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol 442.38 470259 BXGC0023025 n.a C22H24O11 YJCFSVZBHCWGJL-HBHLZLAYSA-N OC[C@@H]1O[C@@H](Oc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(c(c2)O)OC)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-31-15-7-3-10(8-14(15)26)2-5-12(24)11-4-6-13(25)21(17(11)27)33-22-20(30)19(29)18(28)16(9-23)32-22/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+/t16-,18+,19+,20-,22-/m0/s1 464.13 BXGC0023026 Gymnoside II C21H30O11 RNOMXPGTSFLPDO-XSEUIGDCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@@](C(=O)O)(CC(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O11/c1-11(2)7-21(29,20(27)28)8-15(23)30-10-12-3-5-13(6-4-12)31-19-18(26)17(25)16(24)14(9-22)32-19/h3-6,11,14,16-19,22,24-26,29H,7-10H2,1-2H3,(H,27,28)/t14-,16-,17+,18-,19-,21-/m1/s1 (2R)-2-hydroxy-4-methyl-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]pentanoic acid 458.18 11619501 BXGC0023027 Leptinine I C45H73NO15 XDGNTUGBJHWIRF-VJHFHZKPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](C[C@@H]3O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO15/c1-18-13-28(48)31-19(2)30-27(46(31)16-18)15-26-24-8-7-22-14-23(9-11-44(22,5)25(24)10-12-45(26,30)6)58-43-40(61-42-37(54)35(52)33(50)21(4)57-42)38(55)39(29(17-47)59-43)60-41-36(53)34(51)32(49)20(3)56-41/h7,18-21,23-43,47-55H,8-17H2,1-6H 867.5 101699423 BXGC0023028 3,6,7,4'-tetramethoxyflavone C19H18O6 HXQFRQWEXDYZMZ-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(cc2c(=O)c1OC)OC InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)18-19(24-4)17(20)13-9-15(22-2)16(23-3)10-14(13)25-18/h5-10H,1-4H3 3,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one 342.11 14887080 BXGC0023029 cagayanine C20H20O4 DOKNRILGECSRHN-JGRMJRGVSA-N C[C@H]1[C@H](C)Cc2c([C@@H]1c1ccc3c(c1)OCO3)cc1c(c2)OCO1 InChI=1S/C20H20O4/c1-11-5-14-7-18-19(24-10-23-18)8-15(14)20(12(11)2)13-3-4-16-17(6-13)22-9-21-16/h3-4,6-8,11-12,20H,5,9-10H2,1-2H3/t11-,12+,20+/m1/s1 (5S,6S,7R)-5-(1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole 324.14 21769823 CHEMBL407726 BXGC0023030 9-Bromononyl phenylcarbamate C16H24BrNO2 CBAZGOBJTMLNAC-UHFFFAOYSA-N BrCCCCCCCCCOC(=Nc1ccccc1)O InChI=1S/C16H24BrNO2/c17-13-9-4-2-1-3-5-10-14-20-16(19)18-15-11-7-6-8-12-15/h6-8,11-12H,1-5,9-10,13-14H2,(H,18,19) 9-bromononyl N-phenylcarbamate 341.1 564772 BXGC0023031 Phthalic Acid-d4 C8H6O4 XNGIFLGASWRNHJ-RHQRLBAQSA-N c1([2H])c([2H])c([2H])c(c(c1C(=O)O)C(=O)O)[2H] InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i1D,2D,3D,4D 3,4,5,6-tetradeuteriophthalic acid 166.03 16212019 BXGC0023032 n.a C9H11NO2 HCBOYQSYWSEVID-VIFPVBQESA-N O[C@H]1OCCc2c1c(C)ncc2 InChI=1S/C9H11NO2/c1-6-8-7(2-4-10-6)3-5-12-9(8)11/h2,4,9,11H,3,5H2,1H3/t9-/m0/s1 (1S)-8-methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-ol 165.08 BXGC0023033 (4S)-Epicatechin benzylthioether C22H20O6S YYEFTOIQHQHUQZ-BDTNDASRSA-N O[C@H]1[C@H](Oc2c([C@@H]1SCc1ccccc1)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C22H20O6S/c23-14-9-17(26)19-18(10-14)28-21(13-6-7-15(24)16(25)8-13)20(27)22(19)29-11-12-4-2-1-3-5-12/h1-10,20-27H,11H2/t20-,21+,22-/m0/s1 (2R,3S,4S)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 412.1 10645351 BXGC0023034 n.a C26H38O18 MTHCIAPALQEODS-ZAOYEVBXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)OC(=O)c2cc(C)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H38O18/c1-8-2-3-10(30)9(4-8)23(38)44-26-22(19(36)16(33)13(7-29)41-26)43-25-21(18(35)15(32)12(6-28)40-25)42-24-20(37)17(34)14(31)11(5-27)39-24/h2-4,11-22,24-37H,5-7H2,1H3/t11-,12-,13-,14-,15-,16-,17+,18+,19+,20-,21-,22-,24+,25+,26+/m1/s1 638.21 BXGC0023035 3-O-(Alpha-L-Arabinopyranosyl)-23-Hydroxyursolic Acid C35H56O8 VLKSXELFNUEYKM-OHOLNXJGSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H56O8/c1-19-9-14-35(30(40)41)16-15-33(5)21(26(35)20(19)2)7-8-24-31(3)12-11-25(43-29-28(39)27(38)22(37)17-42-29)32(4,18-36)23(31)10-13-34(24,33)6/h7,19-20,22-29,36-39H,8-18H2,1-6H3,(H,40,41)/t19-,20+,22+,23-,24-,25+,26+,27+,28-,29+,31+,32+,33-, (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 604.4 21589722 CHEMBL506997 BXGC0023036 phaitanthrin D C17H12N2O3 YVTWVVANWZQLQY-WMLDXEAASA-N O=C1OC[C@@]23[C@H]1c1ccccc1N3C(=O)c1c(N2)cccc1 InChI=1S/C17H12N2O3/c20-15-10-5-1-3-7-12(10)18-17-9-22-16(21)14(17)11-6-2-4-8-13(11)19(15)17/h1-8,14,18H,9H2/t14-,17+/m0/s1 292.08 44561298 CHEMBL509375 BXGC0023037 lanigerol C20H30O2 UZNOTFOFROXACM-ICSRJNTNSA-N CC(c1cc2CC[C@@H]3[C@](Cc2cc1O)(O)CCCC3(C)C)C InChI=1S/C20H30O2/c1-13(2)16-10-14-6-7-18-19(3,4)8-5-9-20(18,22)12-15(14)11-17(16)21/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,20-/m0/s1 (6aS,10aS)-7,7-dimethyl-3-propan-2-yl-6,6a,8,9,10,11-hexahydro-5H-dibenzo[3,1-d:3',4'-e][7]annulene-2,10a-diol 302.22 188496 BXGC0023038 7,8-didehydrocimigenol C30H46O5 VFWGQUZLHBLDFF-OSIIPQMASA-N C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45C(=CC[C@@H]6[C@]5(C4)CC[C@@H](C6(C)C)O)[C@@]1([C@H]3O)C)O[C@@H]2C(O)(C)C InChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1 486.33 101577840 BXGC0023039 (10-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl) 3-Methylbutanoate C21H24O7 ALKTVPFKDYZFGA-UHFFFAOYSA-N CC(CC(=O)OC1C(OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3 (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate 388.15 2841560 CHEMBL1302867 BXGC0023040 (1R,2R)-1,8-Epoxy-p-menthane-2-ol C10H18O2 YVCUGZBVCHODNB-JDOFKEMOSA-N O[C@@H]1CC2CC[C@@]1(C)OC2(C)C InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10-/m1/s1 (4R,5R)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol 170.13 90657615 BXGC0023041 n.a C16H22O4 QKESIZAEBRXOLV-VDTUPGDHSA-N C/C=C(\C(=O)Oc1cc(C)ccc1[C@@](OC)(CO)C)/C InChI=1S/C16H22O4/c1-6-12(3)15(18)20-14-9-11(2)7-8-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3/b12-6-/t16-/m0/s1 278.15 BXGC0023042 Genistein 8-C-glucoside C21H20O10 HIWJJOYYZFELEZ-FFYOZGDPSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 432.11 5281757 CHEMBL1945734 BXGC0023043 altritol C6H14O6 FBPFZTCFMRRESA-OMMKOOBNSA-N OC[C@@H]([C@H]([C@H]([C@H](CO)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m0/s1 (2S,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol 182.08 1549089 BXGC0023044 Beta-Peltoboykinolic Acid C30H48O3 QGOSJBZFTWGWDU-GSXZFILMSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27+,28-,29+,30+/m0/s1 (4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 456.36 12016584 CHEMBL559587 BXGC0023045 1alpha,2alpha-Diacetoxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran C40H42O11 KPSZHLRCVCNGHG-NPIRVHPYSA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C InChI=1S/C40H42O11/c1-24-21-31(47-25(2)41)34(48-26(3)42)39(23-46-35(43)27-15-9-6-10-16-27)32(49-36(44)28-17-11-7-12-18-28)22-30-33(40(24,39)51-38(30,4)5)50-37(45)29-19-13-8-14-20-29/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1 698.27 16109789 CHEMBL373768 BXGC0023046 n.a C30H46O4 MPDGHEJMBKOTSU-QIICKTPFSA-N O=C1C=C2[C@@H]3C[C@](C)(CC[C@@]3(C)CC[C@@]2([C@@]2([C@@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23-,26-,27-,28-,29-,30-/m0/s1 (2S,4aR,6aS,6aR,6bS,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 470.34 BXGC0023047 n.a C21H34O4 JHBBZIAPXDEPET-OVRPQICKSA-N CC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)C[C@@H](O)[C@H]([C@@H]2O)O InChI=1S/C21H34O4/c1-4-12-16(22)9-15-11-5-6-14-18(24)19(25)17(23)10-21(14,3)13(11)7-8-20(12,15)2/h11-15,17-19,23-25H,4-10H2,1-3H3/t11-,12+,13+,14-,15+,17-,18-,19-,20-,21-/m1/s1 350.25 BXGC0023048 n.a C20H20O5 DRUAOMUKHSJILC-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)C=C(CO2)c1ccc(cc1O)O)C InChI=1S/C20H20O5/c1-11(2)3-5-15-18(23)9-19-16(20(15)24)7-12(10-25-19)14-6-4-13(21)8-17(14)22/h3-4,6-9,21-24H,5,10H2,1-2H3 340.13 BXGC0023049 1-Isoamylcyclohexene-1 C11H20 QATQACDSNXQUEE-UHFFFAOYSA-N CC(CCC1=CCCCC1)C InChI=1S/C11H20/c1-10(2)8-9-11-6-4-3-5-7-11/h6,10H,3-5,7-9H2,1-2H3 1-(3-methylbutyl)cyclohexene 152.16 520965 BXGC0023050 Sodium curcuminate C21H20O6.2Na MYIQANSQHADCLI-SAVPNDSOSA-L COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)[O-])ccc1[O-].[Na+].[Na+] InChI=1S/C21H20O6.2Na/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;;/h3-12,24-25H,13H2,1-2H3;;/q;2*+1/p-2/b7-3+,8-4+;; disodium;2-methoxy-4-[(1E,6E)-7-(3-methoxy-4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate 366.11 6445487 BXGC0023051 n.a C54H92O23 GZYPWOGIYAIIPV-WJTYDVRWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(2 1108.6 BXGC0023052 pharbilignoside C28H38O12 GVXNZPLKTNIODT-GFMHHQDNSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C28H38O12/c1-7-8-15-9-19(36-5)27(20(10-15)37-6)38-14(2)26(16-11-17(34-3)22(30)18(12-16)35-4)40-28-25(33)24(32)23(31)21(13-29)39-28/h7,9-12,14,21,23-26,28-33H,1,8,13H2,2-6H3/t14-,21-,23-,24+,25-,26+,28+/m1/s1 (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 566.24 101542787 BXGC0023053 n.a C67H108O33 AZHAJGGBJPLMHB-LZHHXOENSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3O)O)O[C@@H InChI=1S/C67H108O33/c1-25-38(73)42(77)47(82)56(91-25)98-53-33(24-88-26(2)70)95-55(51(86)46(53)81)90-23-32-41(76)45(80)50(85)59(94-32)100-61(87)67-17-16-62(3,4)18-28(67)27-10-11-35-64(7)14-13-37(63(5,6)34(64)12-15-65(35,8)66(27,9)19-36(67)72)96-60-54(99-58 1440.68 BXGC0023054 Platycodigenin C21H13NO3 DCUBTFGDURWEFR-UHFFFAOYSA-N O=C(c1ccccc1c1nc2ccccc2c(=O)o1)c1ccccc1 InChI=1S/C21H13NO3/c23-19(14-8-2-1-3-9-14)15-10-4-5-11-16(15)20-22-18-13-7-6-12-17(18)21(24)25-20/h1-13H 2-(2-benzoylphenyl)-3,1-benzoxazin-4-one 327.09 318588 BXGC0023055 n.a C38H58O12 URTQATADKAKTAX-IKHCARSRSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)CCC(=C)CO2)C)C1)C InChI=1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23-,24-,25-,26-, 706.39 124928679 BXGC0023056 n.a C27H46O14 MUHQVUVBSBAZQQ-LNCLTRQOSA-N OC[C@H]1O[C@@H](OC[C@@H]2O[C@H](O[C@H]3[C@@H](CC[C@]4([C@@H]3C(=C)CC[C@H]4O)CO)C(O)(C)C)[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H46O14/c1-11-4-5-15(30)27(10-29)7-6-12(26(2,3)37)23(16(11)27)41-25-22(36)20(34)18(32)14(40-25)9-38-24-21(35)19(33)17(31)13(8-28)39-24/h12-25,28-37H,1,4-10H2,2-3H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24-,25-,27+/m1/s1 594.29 BXGC0023057 n.a C23H36O5 SOEWGIQQJIQOBD-LXFFLYQHSA-N COC(=O)C[C@@H](CCC1=C(C)C(=O)[C@H]([C@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)C InChI=1S/C23H36O5/c1-14(13-18(25)27-7)9-10-17-15(2)19(26)20(28-16(3)24)21-22(4,5)11-8-12-23(17,21)6/h14,20-21H,8-13H2,1-7H3/t14-,20-,21-,23-/m1/s1 392.26 BXGC0023058 n.a C21H22O9 LUCQSVLCPJUJRN-QHPBTUDUSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O InChI=1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-6-13(23)17-14(24)8-15(30-16(17)7-12)10-2-4-11(22)5-3-10/h2-7,9,15,18-23,25-27H,8H2,1H3/t9-,15-,18-,19+,20+,21-/m0/s1 418.13 BXGC0023059 stigmasta-5,22-dien-3-ol C29H48O HCXVJBMSMIARIN-WAYZHTCLSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 12314472 CHEMBL66943 BXGC0023060 3-O-Kaempferol 4-O-acetyl-6-O-(trans-coumaroyl)-beta-D-glucopyranoside C32H28O14 JAEYMNWXBQIRKF-SVOQXCIWSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)C)O)O)/C=C/c1ccc(cc1)O InChI=1S/C32H28O14/c1-15(33)43-30-23(14-42-24(38)11-4-16-2-7-18(34)8-3-16)45-32(28(41)27(30)40)46-31-26(39)25-21(37)12-20(36)13-22(25)44-29(31)17-5-9-19(35)10-6-17/h2-13,23,27-28,30,32,34-37,40-41H,14H2,1H3/b11-4+/t23-,27-,28-,30-,32+/m1/s1 [(2R,3S,4R,5R,6S)-3-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 636.15 14162295 BXGC0023061 15hia Hydroxyhai 20-deoxocarnosol C20H28O4 IFNZKLIYPYMPMH-PJSUUKDQSA-N Oc1c(O)c(cc2c1[C@]13CCCC([C@@H]3C[C@@H]2OC1)(C)C)C(O)(C)C InChI=1S/C20H28O4/c1-18(2)6-5-7-20-10-24-13(9-14(18)20)11-8-12(19(3,4)23)16(21)17(22)15(11)20/h8,13-14,21-23H,5-7,9-10H2,1-4H3/t13-,14-,20+/m0/s1 332.2 102194917 BXGC0023062 3,3'-Dimethoxy-4',5-dihydroxy-7-(beta-D-glucopyranosyloxy)flavone C23H24O12 OQQYEAPGUGEFDY-BPAZWDACSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-13-5-9(3-4-11(13)25)21-22(32-2)18(28)16-12(26)6-10(7-14(16)34-21)33-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 13344657 BXGC0023063 n.a C41H56O25 GICILYIKUQJYMI-OYBLTCTFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@@H]([C@@H]2O)OC(=O)C=Cc2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C41H56O25/c1-15-26(49)29(52)32(55)39(60-15)66-37-36(64-25(48)7-4-16-2-5-18(44)20(46)10-16)28(51)24(63-41(37)58-9-8-17-3-6-19(45)21(47)11-17)14-59-38-34(57)31(54)35(23(13-43)62-38)65-40-33(56)30(53)27(50)22(12-42)61-40/h2-7,10-11,15,22-24,26-47,49 948.31 BXGC0023064 Beta-Sesquiphellandrene C15H24 PHWISBHSBNDZDX-CABCVRRESA-N C[C@@H]([C@@H]1CCC(=C)C=C1)CCC=C(C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m1/s1 (3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene 204.19 11106487 CHEMBL469718 BXGC0023065 threo-Guaiacylglycerol C10H14O5 LSKFUSLVUZISST-WPRPVWTQSA-N OC[C@@H]([C@H](c1ccc(c(c1)OC)O)O)O InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10-/m0/s1 (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol 214.08 12310249 CHEMBL3608840 BXGC0023066 11-Hydroxytephrosin C23H22O8 OFLCPNIRDVOOEZ-WZONZLPQSA-N COc1cc2OC[C@@H]3[C@@](c2cc1OC)(O)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1 426.13 155725 CHEMBL419669 BXGC0023067 Umbraculolide C C26H35ClO9 LEXFNQLRCIGWON-OHKCJQIGSA-N CC(=O)O[C@H]1CCC(=C)[C@H](Cl)[C@H]2[C@@]([C@H]([C@@H]3[C@]1(C)[C@H](CCC3=C)OC(=O)C)OC(=O)C)(O)[C@@H](C)C(=O)O2 InChI=1S/C26H35ClO9/c1-12-8-10-18(33-15(4)28)25(7)19(34-16(5)29)11-9-13(2)21(27)23-26(32,14(3)24(31)36-23)22(20(12)25)35-17(6)30/h14,18-23,32H,1-2,8-11H2,3-7H3/t14-,18-,19-,20+,21-,22-,23-,25+,26+/m0/s1 526.2 21592662 BXGC0023068 Medicagenic acid C30H46O6 IDGXIXSKISLYAC-SBFMDMFKSA-N O[C@@H]1C[C@@]2(C)[C@H]([C@@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19+,20+,21+,22-,26+,27+,28+,29+,30-/m0/s1 (2R,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 502.33 10029042 BXGC0023069 3-Hydroxy-2-methylpyridine C6H7NO AQSRRZGQRFFFGS-UHFFFAOYSA-N Oc1cccnc1C InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3 2-methylpyridin-3-ol 109.05 70719 CHEMBL134348 BXGC0023070 n.a C38H50O6 WBBLTYZSPRMLOP-WNWVIAOGSA-N C/C(=C\C[C@]12C[C@@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)/CCC=C(C)C InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)18-19-37-22-28(15-13-24(3)4)36(8,9)38(35(37)44,20-17-25(5)6)34(43)31(33(37)42)32(41)27-14-16-29(39)30(40)21-27/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/b26-18+/t28-,37+,38-/m1/s1 602.36 BXGC0023071 ginkgolide A C20H24O9 FPUXKXIZEIDQKW-UHFFFAOYSA-N O=C1OC2C(C1C)(O)C13C4(C2)C(OC3=O)CC(C24C(O1)OC(=O)C2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 408.14 115221 CHEMBL1408113 BXGC0023072 Neoandrographolide C26H40O8 YGCYRQKJYWQXHG-RDNQFMDVSA-N OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1 4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 480.27 9848024 CHEMBL480853 BXGC0023073 (2R,3R)-3-[3-Methoxy-4-[2-methoxy-4-(3-hydroxy-1-propenyl)phenoxy]phenyl]propane-1,2,3-triol C20H24O7 KMJDIASDMFXRSG-RMDCCSFISA-N OC/C=C/c1ccc(c(c1)OC)Oc1ccc(cc1OC)[C@H]([C@@H](CO)O)O InChI=1S/C20H24O7/c1-25-18-10-13(4-3-9-21)5-7-16(18)27-17-8-6-14(11-19(17)26-2)20(24)15(23)12-22/h3-8,10-11,15,20-24H,9,12H2,1-2H3/b4-3+/t15-,20-/m1/s1 (1R,2R)-1-[4-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]-3-methoxyphenyl]propane-1,2,3-triol 376.15 101225308 BXGC0023074 5-Hydroxyloganin C17H26O11 IKSXXSBNUQXFLT-SRIIHVGQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3(C2[C@@H](C)[C@H](C3)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-6-8(19)3-17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)9(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8-,9+,10?,11+,12-,13+,15-,16-,17-/m0/s1 methyl (1S,4aR,6S,7R)-4a,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 406.15 101713109 BXGC0023075 Yadanzioside K C36H48O18 YJWLVGXIHBVPPC-PWOHCONOSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(40)52-26-28-35-12-49-36(28,32(47)48-7)29(45)24(44)27(35)34(6)10-17(39)25(14(2)16(34)9-19(35)51-30(26)46)53-31-23(43)22(42)21(41)18(11-37)50-31/h8,16,18-19,21-24,26-29,31,37,41-45H,9-12H2,1-7H3/b13-8+/t16-,18 768.28 10033124 BXGC0023076 phosphoramidon C23H34N3O10P.Na IFGCUJZIWBUILZ-UHFFFAOYSA-N CC(CC(C(=NC(C(=O)O)Cc1c[nH]c2c1cccc2)O)NP(=O)(OC1OC(C)C(C(C1O)O)O)O)C.[Na+] InChI=1S/C23H34N3O10P.Na/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15;/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34);/q;+1 sodium;2-[[2-[[hydroxy-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphosphoryl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid 543.2 54608559 BXGC0023077 4-Epibileucofisetinidin C30H26O11 CLPJKIKSHFLLGR-SYNBMOGOSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1cc2c(cc1O)O[C@@H]([C@H]([C@@H]2O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-3-4-15-23(9-14)40-29(12-1-5-18(32)21(35)7-12)27(38)25(15)16-10-17-24(11-20(16)34)41-30(28(39)26(17)37)13-2-6-19(33)22(36)8-13/h1-11,25-39H/t25-,26+,27-,28-,29+,30+/m0/s1 (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7-triol 562.15 102115501 BXGC0023078 24-epi-pinfaensin C36H56O11 YZANFWDKMDESHV-ODKSJRHRSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)C=O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,17-18,20-29,37,39-43,45H,8-16H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-formyl-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 664.38 11802541 BXGC0023079 Platyphyllone C19H22O4 ZBFSUZGUYFFWGY-SFHVURJKSA-N O[C@H](CC(=O)CCc1ccc(cc1)O)CCc1ccc(cc1)O InChI=1S/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2/t18-/m0/s1 (5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one 314.15 13347313 CHEMBL1087992 BXGC0023080 n.a C28H44O3 VXOZCESVZIRHCJ-AYXONFNQSA-N O[C@H]1CC[C@@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@@]2([C@@H]1CC[C@H]2[C@H](/C=C/[C@H](C(C)C)C)C)C)C=C3)C InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21+,22+,23+,24-,25+,26+,27-,28+/m1/s1 428.33 BXGC0023081 Chionaeoside A C53H84O24 FOBVJJWYZKIPTA-MJIJUBRZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)C(=O)O)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H InChI=1S/C53H84O24/c1-48(2)13-15-53(47(69)77-45-39(65)36(62)33(59)27(74-45)21-71-43-40(66)41(34(60)26(19-55)72-43)76-44-38(64)35(61)32(58)25(18-54)73-44)16-14-50(4)22(23(53)17-48)7-8-28-49(3)11-10-30(75-42-37(63)31(57)24(56)20-70-42)52(6,46(67)68)29(49)9- (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14 1104.54 24179855 BXGC0023082 26-deoxyactein C37H56O10 GCMGJWLOGKSUGX-RBKCHLQLSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)OC[C@@]1([C@H]3O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,3 660.39 10974362 BXGC0023083 2,3-Diaminobutyric acid C4H10N2O2 SXGMVGOVILIERA-HRFVKAFMSA-N C[C@@H]([C@@H](C(=O)O)N)N InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3-/m0/s1 (2S,3S)-2,3-diaminobutanoic acid 118.07 11768553 BXGC0023084 Odoratol C17H18O5 PPOABILDHKLUET-MRXNPFEDSA-N COc1ccc(cc1)C[C@H](C(=O)c1ccc(cc1O)OC)O InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3/t16-/m1/s1 (2R)-2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one 302.12 42607724 BXGC0023085 Kansuiphorin A C54H90O9 ILEDHBXLZDJQHK-VAXSYBDGSA-N CCCCCCCCCCCCCCCC(=O)OCC1=C[C@@H]2C(=O)C3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)C(C(C)C)C)C(=C3)C)C(CC1(C2C1(C)C)OC(=O)CCCCCCCCCCC)C InChI=1S/C54H90O9/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-44(55)61-37-42-34-43-46-51(8,9)53(46,63-45(56)33-31-29-27-24-19-17-15-13-11-2)36-40(6)52(48(43)58)35-39(5)49(54(52,60)47(42)57)62-50(59)41(7)38(3)4/h34-35,38,40-41,43,46-47,49,57,60H,10-33,36- 882.66 357296 BXGC0023086 n.a C19H30O3 OGTAAAIBHKSLGA-RKSYBCDHSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@H](C2)O)C)C InChI=1S/C19H30O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,17+,18-,19-/m0/s1 (3S,5S,8S,9S,10S,13S,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one 306.22 99601533 BXGC0023087 Garcinielliptone M C30H44O5 VSDIWXQPEDKOLG-BGMSEKPMSA-N CC(=CC[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@@H](C2(C)C)CC=C(C)C)C(=O)C(C)C)O[C@@H](C3)C(O)(C)C)C InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(23(31)19(5)6)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22-,29+,30+/m0/s1 484.32 11477259 CHEMBL519681 BXGC0023088 schinifoline C17H23NO HCUSLQJBGQJQCB-UHFFFAOYSA-N CCCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C17H23NO/c1-3-4-5-6-7-10-14-13-17(19)15-11-8-9-12-16(15)18(14)2/h8-9,11-13H,3-7,10H2,1-2H3 2-heptyl-1-methylquinolin-4-one 257.18 133504 CHEMBL2230198 BXGC0023089 Arnidiol C30H50O2 ZUDRQVXNYKACMX-VFZZISQASA-N C=C1CC[C@]2(C(C1C)[C@H]1C(O)CC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-30(8)25(24(27)19(18)2)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19?,20?,21?,22?,23-,24?,25+,27+,28-,29+,30?/m0/s1 (3S,6aR,6aR,8aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol 442.38 5320220 BXGC0023090 Parissaponin VII C51H82O21 YHOAQKJHYLAXFW-KGGICEHISA-N C[C@H]1CO[C@]2([C@H](C1)O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@ InChI=1S/C51H82O21/c1-19-14-31(52)51(64-17-19)20(2)32-29(72-51)16-28-26-9-8-24-15-25(10-12-49(24,6)27(26)11-13-50(28,32)7)68-48-44(71-47-41(61)37(57)34(54)22(4)66-47)38(58)35(55)30(69-48)18-63-45-42(62)39(59)43(23(5)67-45)70-46-40(60)36(56)33(53)21(3)65-4 1030.53 101890253 BXGC0023091 rabdoternin C C24H34O7 ZPDVFDNDMSYUSR-WLMSFTOLSA-N CC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@@]32CO[C@]1(O)[C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)[C@H]2OC(=O)C InChI=1S/C24H34O7/c1-12-15-7-8-16-22-10-6-9-21(4,5)17(22)20(31-14(3)26)24(28,29-11-22)23(16,18(15)27)19(12)30-13(2)25/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16-,17+,18+,19+,20-,22+,23+,24-/m0/s1 434.23 44445759 CHEMBL253550 BXGC0023092 crotyl mercaptan C4H8S PSKWBKFCLVNPMT-NSCUHMNNSA-N C/C=C/CS InChI=1S/C4H8S/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+ (E)-but-2-ene-1-thiol 88.03 6433451 BXGC0023093 9,10,13-trihydroxy-11-octadecenoic acid C18H34O5 NTVFQBIHLSPEGQ-BUHFOSPRSA-N CCCCCC(/C=C/C(C(CCCCCCCC(=O)O)O)O)O InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ (E)-9,10,13-trihydroxyoctadec-11-enoic acid 330.24 5282965 BXGC0023094 Neohesperidin C28H34O15 ARGKVCXINMKCAZ-QGFYHPQASA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 610.19 73395 CHEMBL1885559 BXGC0023095 poliumoside C35H46O19 YMWRMAOPKNYHMZ-VMPITWQZSA-N O=C(OC1C(COC2OC(C)C(C(C2O)O)O)OC(C(C1OC1OC(C)C(C(C1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+ [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 770.26 6442411 BXGC0023096 Crocin 5 C22H26O9 CAQFFFVKIWJMFU-VLKFUWSTSA-N OC[C@H]1O[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O9/c23-15-16-19(27)20(28)21(29)22(30-16)31-18(26)14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(24)25/h1-14,16,19-23,27-29H,15H2,(H,24,25)/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+/t16-,19-,20+,21-,22+/m1/s1 (2E,4E,6E,8E,10E,12E,14E)-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid 434.16 100956919 BXGC0023097 n.a C116H82O74 YKBNEYXHLADRAF-SYKNQMNXSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(c4c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c4O)O)c(c(c3Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@@H]4[C@@H](COC(=O)c5cc(O)c(c(c5)O)O)O[C@H]([C@@H]([C@H InChI=1S/C116H82O74/c117-39-1-24(2-40(118)67(39)136)100(157)172-22-59-93(96(184-102(159)26-5-43(121)69(138)44(122)6-26)98(187-103(160)27-7-45(123)70(139)46(124)8-27)115(177-59)189-105(162)29-11-49(127)72(141)50(128)12-29)182-112(169)37-18-55(133)77(146)86 2658.27 BXGC0023098 n.a C41H62O13 XKWWUEUBVBEWMG-LQMUXJQOSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@@H](C3=O)c1ccoc1C InChI=1S/C41H62O13/c1-20-25(13-14-48-20)26-11-12-28-27(38(26)44)10-9-24-15-30(29(42)19-41(24,28)5)52-34-17-32(46-7)39(22(3)50-34)54-36-18-33(47-8)40(23(4)51-36)53-35-16-31(45-6)37(43)21(2)49-35/h9,13-14,21-23,26-37,39-40,42-43H,10-12,15-19H2,1-8H3/t21-,22 762.42 BXGC0023099 chrysoeriol 6-C-beta-L-boivinopyranoside C22H22O9 VOXHZFGNVVKUEG-QIUYXFFYSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1C[C@@H](O)[C@@H]([C@@H](O1)C)O)O InChI=1S/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-16(31-18)10-3-4-15(29-2)11(23)5-10/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3/t9-,14+,17-,21+/m0/s1 6-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one 430.13 21629594 BXGC0023100 3-epi-beta-Sitosterol C29H50O KZJWDPNRJALLNS-ZFVHJZABSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23-,24+,25-,26+,27+,28+,29-/m1/s1 (3R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 12303645 BXGC0023101 Perusitin C30H44O10 XLAOCDXNBCBTFH-KIOXYVSZSA-N CO[C@H]1[C@H](O)[C@H](OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C(=O)O)O[C@H]([C@H]1O)C InChI=1S/C30H44O10/c1-15-23(32)25(37-3)24(33)26(39-15)40-18-6-10-29(27(34)35)17(13-18)4-5-21-20(29)7-9-28(2)19(8-11-30(21,28)36)16-12-22(31)38-14-16/h12,15,17-21,23-26,32-33,36H,4-11,13-14H2,1-3H3,(H,34,35)/t15-,17?,18?,19?,20?,21?,23+,24-,25+,26-,28?,29? 3-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid 564.29 11968835 BXGC0023102 4-Aromadendrene C15H24 SPCXZDDGSGTVAW-RFVSLCSESA-N C[C@@H]1CC[C@@H]2[C@H](C3=C(CC[C@@H]13)C)C2(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11+,12-,14-/m1/s1 (1aR,4R,4aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene 204.19 21595259 BXGC0023103 Ruscogenin C27H42O4 QMQIQBOGXYYATH-IDABPMKMSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 430.31 441893 CHEMBL1169820 BXGC0023104 N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide C13H18N2O2 CJHDBEPXEKGBDW-UHFFFAOYSA-N NCCCCN=C(C=Cc1ccc(cc1)O)O InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17) N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide 234.14 133420 BXGC0023105 Euphorbia factor L3 C31H38O7 JPYYWXPAHJBKJX-JYLXSCOMSA-N CC(=O)O[C@H]1C(=C)CC[C@@H]2[C@H](C2(C)C)/C=C(\C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)/C InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15-/t19-,23+,24+,25-,26-,27-,31+/m0/s1 522.26 90656910 BXGC0023106 Rel-Saurulignan E C20H22O6 GCVRPBKVJNWDBK-NWDGAFQWSA-N C[C@H]([C@@H](Cc1cc2OCOc2cc1O)C)CC1=CC(=O)C(=CC1=O)OC InChI=1S/C20H22O6/c1-11(4-13-6-17(23)18(24-3)8-15(13)21)12(2)5-14-7-19-20(9-16(14)22)26-10-25-19/h6-9,11-12,22H,4-5,10H2,1-3H3/t11-,12+/m0/s1 2-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-5-methoxycyclohexa-2,5-diene-1,4-dione 358.14 73891061 CHEMBL3104948 BXGC0023107 Pentaacetylquercetin C25H20O12 JQUHMSXLZZWRHU-UHFFFAOYSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3 [2-acetyloxy-4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate 512.1 14005 50404746 CHEMBL19074 BXGC0023108 n.a C16H16O4 MAHUDAPJBQCAMM-QAIKFOBFSA-N CC#CC#C/C=C\1/C=C[C@]2(O1)CC[C@H](CO2)OC(=O)C InChI=1S/C16H16O4/c1-3-4-5-6-7-14-8-10-16(20-14)11-9-15(12-18-16)19-13(2)17/h7-8,10,15H,9,11-12H2,1-2H3/b14-7-/t15-,16+/m1/s1 272.1 BXGC0023109 n.a C25H30ClNO7 JCCRURJDQIVIFI-URPFFZMFSA-N COc1ccc(cc1Cl)C[C@@H](C(=O)O)N=C(/C=C/C[C@@H]([C@@H]([C@H]([C@H](c1ccccc1)O)O)C)O)O InChI=1S/C25H30ClNO7/c1-15(23(30)24(31)17-7-4-3-5-8-17)20(28)9-6-10-22(29)27-19(25(32)33)14-16-11-12-21(34-2)18(26)13-16/h3-8,10-13,15,19-20,23-24,28,30-31H,9,14H2,1-2H3,(H,27,29)(H,32,33)/b10-6+/t15-,19-,20-,23+,24-/m0/s1 (2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoic acid 491.17 9983101 BXGC0023110 Ostruthol C21H22O7 WXULKGXQMWVWMP-OMLDUKLJSA-N C/C=C(\C(=O)O[C@@H](C(O)(C)C)COc1c2ccoc2cc2c1ccc(=O)o2)/C InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m1/s1 [(2R)-3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-4-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate 386.14 6441273 CHEMBL1812644 BXGC0023111 n.a C15H22O2 QGDQQZUIBMCIHH-PSOPSSQASA-N CC(=C1C[C@]2(C)[C@@H](C)CC[C@H](C2=CC1=O)O)C InChI=1S/C15H22O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h7,10,13,16H,5-6,8H2,1-4H3/t10-,13+,15+/m0/s1 234.16 CHEMBL4291274 BXGC0023112 n.a C28H32O6 SSBHLVYWWRGJOH-NVSCDHTKSA-N CC(=CC[C@@]12OC([C@H]3[C@@H]1C=C1[C@@](C2=O)(C3)Oc2c(C1=O)c(O)cc1c2C(C)(C)[C@@H](O1)C)(C)C)C InChI=1S/C28H32O6/c1-13(2)8-9-27-15-10-16-22(30)20-18(29)11-19-21(25(4,5)14(3)32-19)23(20)33-28(16,24(27)31)12-17(15)26(6,7)34-27/h8,10-11,14-15,17,29H,9,12H2,1-7H3/t14-,15-,17+,27+,28+/m0/s1 464.22 BXGC0023113 n.a C21H22NO4 DJDOMQTVQYDGJL-UHFFFAOYSA-N COc1cc2CCN3[C](c2cc1OC)C=c1c(=C3)c(OC)c(cc1)OC InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3 353.16 BXGC0023114 Beilschminol A C22H26O7 VDZKDMJORWVROZ-IIBDXVJDSA-N COc1cc(cc(c1OC)O)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H26O7/c1-11-12(2)20(14-8-17(25-4)22-18(9-14)27-10-28-22)29-19(11)13-6-15(23)21(26-5)16(7-13)24-3/h6-9,11-12,19-20,23H,10H2,1-5H3/t11-,12-,19-,20-/m1/s1 2,3-dimethoxy-5-[(2R,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]phenol 402.17 54671632 50353028 CHEMBL1821991 BXGC0023115 Lobetyol C14H18O3 RKOQCMNXJZJWBU-FWTOVJONSA-N C/C=C/C#CC#CC(C(/C=C/CCCO)O)O InChI=1S/C14H18O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11,13-17H,6,9,12H2,1H3/b3-2+,11-8+ (4E,12E)-tetradeca-4,12-dien-8,10-diyne-1,6,7-triol 234.13 5807986 BXGC0023116 n.a C12H22O11 DLRVVLDZNNYCBX-MZZGRNQPSA-N OC[C@H]1O[C@@H](OC[C@@H]2O[C@H](O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5+,6+,7-,8-,9+,10-,11+,12-/m1/s1 342.12 BXGC0023117 n.a C30H46O7 PLERLWUIYWAWRU-XTQHQJBBSA-N O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C InChI=1S/C30H46O7/c1-25(2)11-12-30(24(36)37)17(13-25)16-7-8-19-26(3)14-18(31)22(33)29(6,23(34)35)20(26)9-10-27(19,4)28(16,5)15-21(30)32/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19+,20+,21+,22-,26+,27+,28+,29-,30+/m0/s1 (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 518.32 21123674 BXGC0023118 Bakkenolide Fa C25H36O6 BCKMCHMSWVUZES-MIFJXOKWSA-N C/C=C(\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)CC(C)C)[C@@]1(C2)C(=C)COC1=O)C)C)/C InChI=1S/C25H36O6/c1-8-15(4)22(27)30-18-10-9-16(5)24(7)13-25(17(6)12-29-23(25)28)21(20(18)24)31-19(26)11-14(2)3/h8,14,16,18,20-21H,6,9-13H2,1-5,7H3/b15-8-/t16-,18-,20+,21+,24+,25+/m0/s1 [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate 432.25 10788866 BXGC0023119 typhic acid C19H20O7 IFLVTPZFSFAHSE-SXGWCWSVSA-N CCC(OC(=O)C1=CC(Cc2c1cccc2/C(=C/C(=O)O)/O)C(=O)O)C InChI=1S/C19H20O7/c1-3-10(2)26-19(25)15-8-11(18(23)24)7-14-12(15)5-4-6-13(14)16(20)9-17(21)22/h4-6,8-11,20H,3,7H2,1-2H3,(H,21,22)(H,23,24)/b16-9- 4-butan-2-yloxycarbonyl-8-[(Z)-2-carboxy-1-hydroxyethenyl]-1,2-dihydronaphthalene-2-carboxylic acid 360.12 54695503 BXGC0023120 (20S)-Ergosta-5,24(28)-diene-3beta,4beta,20-triol C28H46O3 BHAJTNJZYVSPOE-AHYPRABSSA-N C=C(C(C)C)CC[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H]([C@@H]2O)O)(O)C InChI=1S/C28H46O3/c1-17(2)18(3)11-16-28(6,31)24-10-9-20-19-7-8-22-25(30)23(29)13-15-26(22,4)21(19)12-14-27(20,24)5/h8,17,19-21,23-25,29-31H,3,7,9-16H2,1-2,4-6H3/t19-,20-,21-,23-,24-,25+,26+,27-,28-/m0/s1 (3S,4R,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol 430.34 102446683 BXGC0023121 2-Methoxyanthraquinone C15H10O3 APLQXUAECQNQFE-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H10O3/c1-18-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3 2-methoxyanthracene-9,10-dione 238.06 18646 CHEMBL2332985 BXGC0023122 Cyanidin 3-(2-xylosylgalactoside) C26H28O15 ZPPQIOUITZSYAO-PCVOHZDDSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18+,19+,20-,21-,22-,24+,25+,26+/m0/s1 (2R,3S,4R,5S)-2-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 582.16 101692563 BXGC0023123 Allyl isobutyrate C7H12O2 QNBDJTKBKITRJI-UHFFFAOYSA-N C=CCOC(=O)C(C)C InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3 prop-2-enyl 2-methylpropanoate 128.08 85071 BXGC0023124 Alpha-Santonin C15H18O3 XJHDMGJURBVLLE-BOCCBSBMSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione 246.13 221071 CHEMBL259254 BXGC0023125 [Acetoxy-dihydroxy-tetramethyl-[(E)-3-phenylprop-2-enoyl]oxy-[?]yl] benzoate C33H38O9 KAPQKCUDPVRZEX-ZGIPRAPUSA-N O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C/c1ccccc1 InChI=1S/C33H38O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-17,23,25-28,36,38H,18-19H2,1-5H3/b17-16+/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1 578.25 25016917 50153718 CHEMBL450532 BXGC0023126 engeletin C21H22O10 VQUPQWGKORWZII-WDPYGAQVSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1 (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 434.12 6453452 BXGC0023127 n.a C27H38O11 OEZZDIKUWYTZHP-WJDHRHFLSA-N CC[C@@H]([C@H](C(=O)O[C@@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C InChI=1S/C27H38O11/c1-6-10(2)20(29)26(34)35-16-7-11(3)14-8-15(12(4)18(14)24-19(16)13(5)25(33)38-24)36-27-23(32)22(31)21(30)17(9-28)37-27/h10,14-24,27-32H,3-9H2,1-2H3/t10-,14-,15-,16+,17+,18-,19+,20+,21+,22-,23+,24+,27+/m0/s1 538.24 BXGC0023128 7-Hydroxy-6,8-dimethoxy coumarin C11H10O5 ANCHXLMTFNOVDK-UHFFFAOYSA-N COc1c(O)c(OC)cc2c1occc2=O InChI=1S/C11H10O5/c1-14-8-5-6-7(12)3-4-16-10(6)11(15-2)9(8)13/h3-5,13H,1-2H3 7-hydroxy-6,8-dimethoxychromen-4-one 222.05 5318198 BXGC0023129 oroxin B C27H30O15 HAYLVXFWJCKKDW-IJTBWITGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4oc(cc(=O)c4c(c3O)O)c3ccccc3)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c28-8-15-19(31)22(34)24(36)26(41-15)38-9-16-20(32)23(35)25(37)27(42-16)40-14-7-13-17(21(33)18(14)30)11(29)6-12(39-13)10-4-2-1-3-5-10/h1-7,15-16,19-20,22-28,30-37H,8-9H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 10077207 BXGC0023130 4'-O-methylrobinetinidol 3'-O-beta-D-glucopyranoside C22H26O11 SKDCNHZOXYIWDW-YOTCUMCBSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2OC)O)[C@H]2Oc3cc(O)ccc3C[C@@H]2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c1-30-21-13(26)5-10(20-12(25)4-9-2-3-11(24)7-14(9)31-20)6-15(21)32-22-19(29)18(28)17(27)16(8-23)33-22/h2-3,5-7,12,16-20,22-29H,4,8H2,1H3/t12-,16+,17+,18-,19+,20+,22+/m0/s1 (2S,3R,4S,5S,6R)-2-[5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-3-hydroxy-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 466.15 51041986 BXGC0023131 Acetaldehyde, -, - C12H11NO2 FXPHBDIUPMICSK-YRNVUSSQSA-N O=C/C=C/1\c2ccccc2C(=O)N1CC InChI=1S/C12H11NO2/c1-2-13-11(7-8-14)9-5-3-4-6-10(9)12(13)15/h3-8H,2H2,1H3/b11-7+ (2E)-2-(2-ethyl-3-oxoisoindol-1-ylidene)acetaldehyde 201.08 11735809 BXGC0023132 n.a C22H22O4 PCGLVJXCQLFHFN-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)cc(c1Cc1ccc(cc1)O)O InChI=1S/C22H22O4/c1-26-22-14-16(6-9-17-4-2-3-5-20(17)24)13-21(25)19(22)12-15-7-10-18(23)11-8-15/h2-5,7-8,10-11,13-14,23-25H,6,9,12H2,1H3 350.15 BXGC0023133 Calanolide E2 C22H28O6 QVXVUACNNIWBIU-UHFFFAOYSA-N CCCC1CC(=O)Oc2c1c1OC(C)(C)C=Cc1c(c2C(=O)C(C(O)C)C)O InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one 388.19 454259 CHEMBL92735 BXGC0023134 2-[[4-[(2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino]Benzoyl]Amino]Pentanedioic Acid C19H19N7O6 OVBPIULPVIDEAO-UHFFFAOYSA-N OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(=N)[nH]2 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 441.14 135444779 CHEMBL277040 BXGC0023135 (24S)-4alpha,14-Dimethyl-5alpha-stigmasta-9(11),25-dien-3beta-ol C31H52O TVBQBTYEKLCSIC-RPTGOOTISA-N CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h15,21-25,27-28,32H,2,9-14,16-19H2,1,3-8H3/t21-,22+,23+,24-,25+,27-,28+,29+,30-,31+/m1/s1 (3S,4S,5S,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 440.4 101630497 BXGC0023136 Acutifolin palmitate C33H51NO5 PIQGWMHSWPDBQZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(C(=C)C)Cc1c(OC)c2cccc(c2n(c1=O)C)OC InChI=1S/C33H51NO5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30(35)39-29(25(2)3)24-27-32(38-6)26-21-20-22-28(37-5)31(26)34(4)33(27)36/h20-22,29H,2,7-19,23-24H2,1,3-6H3 [1-(4,8-dimethoxy-1-methyl-2-oxoquinolin-3-yl)-3-methylbut-3-en-2-yl] hexadecanoate 541.38 5316387 BXGC0023137 (+)-epicubenol C15H26O COGPRPSWSKLKTF-GBJTYRQASA-N CC1=C[C@H]2[C@](CC1)(O)[C@@H](C)CC[C@@H]2C(C)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1 (1R,4S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol 222.2 11831045 BXGC0023138 Nigrumin-5-p-coumarate C20H23NO9 CUXBICPZQSXIEU-UWJUNBCGSA-N OC[C@H]1O[C@@H](OC/C=C(/COC(=O)/C=C/c2ccc(cc2)O)\C#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H23NO9/c21-9-13(11-29-16(24)6-3-12-1-4-14(23)5-2-12)7-8-28-20-19(27)18(26)17(25)15(10-22)30-20/h1-7,15,17-20,22-23,25-27H,8,10-11H2/b6-3+,13-7+/t15-,17-,18+,19-,20-/m1/s1 [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 421.14 11972423 BXGC0023139 Burttinol D C20H20O4 XPOHPQRMFCBMHO-UHFFFAOYSA-N COc1cc(O)ccc1c1oc2c(c1)cc(c(c2)O)C(C=C)(C)C InChI=1S/C20H20O4/c1-5-20(2,3)15-8-12-9-19(24-17(12)11-16(15)22)14-7-6-13(21)10-18(14)23-4/h5-11,21-22H,1H2,2-4H3 2-(4-hydroxy-2-methoxyphenyl)-5-(2-methylbut-3-en-2-yl)-1-benzofuran-6-ol 324.14 5315559 BXGC0023140 n.a C39H56O12 KNKOUUNHYIXOAK-OCCINUARSA-N CC(=O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O)OC(=C)O)O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(O)(C)C)(O)C)(C)CC[C@@]1([C@H]2CC=C2[C@H]1C=C(C(=O)C2(C)C)O)C)C InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,40,42,44,46-47H,1,12,15-16,18-19H2,2-10H3/b14 716.38 BXGC0023141 Ornosol C16H18O4 IXZOLWJHHYRLMN-UHFFFAOYSA-N OCCc1ccc(cc1)Oc1cc(CCO)ccc1O InChI=1S/C16H18O4/c17-9-7-12-1-4-14(5-2-12)20-16-11-13(8-10-18)3-6-15(16)19/h1-6,11,17-19H,7-10H2 4-(2-hydroxyethyl)-2-[4-(2-hydroxyethyl)phenoxy]phenol 274.12 86163981 BXGC0023142 n.a C10H16O4 LOYYYHMSMRAFTR-GRDBIXFFSA-N O[C@@H]1CC=C[C@@]2([C@H]1[C@@](C)(O)C[C@H]2O)O InChI=1S/C10H16O4/c1-9(13)5-7(12)10(14)4-2-3-6(11)8(9)10/h2,4,6-8,11-14H,3,5H2,1H3/t6-,7-,8-,9+,10-/m1/s1 200.1 BXGC0023143 n.a C17H18O3S2 BFKNZAFVZVGAKB-ZDUSSCGKSA-N CC(CC(=O)OC[C@H](C#Cc1ccc(s1)c1cccs1)O)C InChI=1S/C17H18O3S2/c1-12(2)10-17(19)20-11-13(18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,12-13,18H,10-11H2,1-2H3/t13-/m0/s1 334.07 BXGC0023144 n.a C26H30O6 LTTQKYMNTNISSZ-HJPURHCSSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@@H](C(=C)C)CC=C(C)C InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 438.2 26209050 BXGC0023145 n.a C29H46O5 DWSHHFRADRKJSA-XHKYNHSLSA-N CC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1C[C@H](O)[C@@H]1[C@@H]2C(=O)O[C@H]1C)C)OC(=O)C)C)C InChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)19(26)10-13-28(6)20(27)15-22(34-17(3)30)29(7)21(28)14-18(31)23-16(2)33-25(32)24(23)29/h16,18-24,31H,8-15H2,1-7H3/t16-,18-,19+,20+,21-,22-,23+,24+,26-,27-,28+,29+/m0/s1 474.33 BXGC0023146 Puberulin C C22H26O6 ZCLWBGXLYWCXHJ-OEYDJLRNSA-N C=CC[C@]12C=C(OC)C(=O)[C@@H]([C@@H]2OC(=O)C)[C@H]([C@@H]1C)c1ccc(c(c1)OC)O InChI=1S/C22H26O6/c1-6-9-22-11-17(27-5)20(25)19(21(22)28-13(3)23)18(12(22)2)14-7-8-15(24)16(10-14)26-4/h6-8,10-12,18-19,21,24H,1,9H2,2-5H3/t12-,18+,19-,21-,22-/m0/s1 [(1R,5R,6S,7S,8S)-7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-2-oxo-5-prop-2-enyl-8-bicyclo[3.2.1]oct-3-enyl] acetate 386.17 10385474 CHEMBL519704 BXGC0023147 AKOS032962450 C20H30O2 YGBZFOQXPOGACY-ONCXSQPRSA-N C=CC(=CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 302.22 132587052 BXGC0023148 Prodelphinidin B6 C21H18O9 OKJJBTUOKCQSPH-PWRODBHTSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H]([C@H](c2c(c1)O)c1c(O)cc(cc1O)O)O InChI=1S/C21H18O9/c22-9-4-13(26)17(14(27)5-9)19-18-15(28)6-10(23)7-16(18)30-21(20(19)29)8-1-2-11(24)12(25)3-8/h1-7,19-29H/t19-,20+,21+/m0/s1 (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 414.1 14009028 CHEMBL1223837 BXGC0023149 n.a C14H14O4 YLYZOMTVOICJLY-CQSZACIVSA-N OC[C@@]1(C)CCc2c(O1)ccc1c2oc(=O)cc1 InChI=1S/C14H14O4/c1-14(8-15)7-6-10-11(18-14)4-2-9-3-5-12(16)17-13(9)10/h2-5,15H,6-8H2,1H3/t14-/m1/s1 246.09 BXGC0023150 miyabenol C C42H32O9 RKFYYCKIHVEWHX-LXJGKARHSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(/C=C\c1ccc(cc1)O)cc(c2)O InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1-/t38-,40+,41+,42-/m1/s1 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 680.2 14412022 BXGC0023151 n.a C17H12O3 TVBFRYCGWYXLGF-UHFFFAOYSA-N Oc1c(C)c2ccc3c4c2c(c1C)oc(=O)c4ccc3 InChI=1S/C17H12O3/c1-8-11-7-6-10-4-3-5-12-13(10)14(11)16(20-17(12)19)9(2)15(8)18/h3-7,18H,1-2H3 264.08 BXGC0023152 himeic acid B C17H23NO5 CFCNZKAZHHLTLD-VQHVLOKHSA-N OC(=O)CCCCCCCC/C=C/c1occ(c(=O)c1)C(=N)O InChI=1S/C17H23NO5/c18-17(22)14-12-23-13(11-15(14)19)9-7-5-3-1-2-4-6-8-10-16(20)21/h7,9,11-12H,1-6,8,10H2,(H2,18,22)(H,20,21)/b9-7+ (E)-11-(5-carbamoyl-4-oxopyran-2-yl)undec-10-enoic acid 321.16 21579676 BXGC0023153 5,4'-Dihydroxy-7'-methoxy-8-methylflavan C17H18O4 FAZHAXUNXPANOK-HNNXBMFYSA-N COc1cc(O)c2c(c1C)O[C@@H](CC2)c1ccc(cc1)O InChI=1S/C17H18O4/c1-10-16(20-2)9-14(19)13-7-8-15(21-17(10)13)11-3-5-12(18)6-4-11/h3-6,9,15,18-19H,7-8H2,1-2H3/t15-/m0/s1 (2S)-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-5-ol 286.12 44257197 CHEMBL253562 BXGC0023154 n.a C28H32O16 PRAAWOPIZHEJGG-LFRVIDCTSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O16/c1-39-16-4-10(2-3-12(16)31)15-7-14(33)20-13(32)5-11(6-17(20)41-15)40-28-26(24(37)22(35)19(9-30)43-28)44-27-25(38)23(36)21(34)18(8-29)42-27/h2-7,18-19,21-32,34-38H,8-9H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27+,28-/m1/s1 624.17 BXGC0023155 2alpha-Methyl-2,3-dihydrobenzofuran-7-carboxylic acid methyl ester C11H12O3 IDJNUGNMQBIGAJ-SSDOTTSWSA-N COC(=O)c1cccc2c1O[C@@H](C2)C InChI=1S/C11H12O3/c1-7-6-8-4-3-5-9(10(8)14-7)11(12)13-2/h3-5,7H,6H2,1-2H3/t7-/m1/s1 methyl (2R)-2-methyl-2,3-dihydro-1-benzofuran-7-carboxylate 192.08 92449358 BXGC0023156 |A-terpineol acetate C12H20O2 IGODOXYLBBXFDW-LLVKDONJSA-N CC(=O)OC([C@H]1CCC(=CC1)C)(C)C InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m1/s1 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate 196.15 93317 BXGC0023157 n.a C15H11O4 YLJQHJNWIHUOKW-UHFFFAOYSA-N OC1=C[C](C2=CC(=C(OC2=C1)c1ccccc1)O)O InChI=1S/C15H11O4/c16-10-6-12(17)11-8-13(18)15(19-14(11)7-10)9-4-2-1-3-5-9/h1-8,16-18H 255.07 BXGC0023158 Diterpenoid SP-II C20H32O4 MRBLTWPEPGRXQN-INIPNLRTSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20+/m1/s1 336.23 442023 BXGC0023159 4',5,7-Trihydroxy-3-[[2-O-(3-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]flavone C39H50O24 WGIYIIVVCUJTAO-LKYMEELQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)O)CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35 3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-( 902.27 10724415 BXGC0023160 candidone C22H24O4 JYESOAFLKFHYHP-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC=C(C)C)OC(CC2=O)c1ccccc1 InChI=1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 352.17 14033978 BXGC0023161 (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pivalate # C20H34O2 CYWNSUFRJHLCQT-NXGXIAAHSA-N C/C(=C\CC/C(=C/COC(=O)C(C)(C)C)/C)/CCC=C(C)C InChI=1S/C20H34O2/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-22-19(21)20(5,6)7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+ [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2,2-dimethylpropanoate 306.26 5366022 BXGC0023162 n.a C63H106O34 UPUQRAUDGWDEBV-RLTHMCHLSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(O)CC[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C63H106O34/c1-21(20-85-55-46(79)42(75)37(70)23(3)86-55)8-11-63(84)22(2)36-30(97-63)13-27-25-7-6-24-12-29(28(69)14-62(24,5)26(25)9-10-61(27,36)4)87-56-49(82)45(78)51(35(19-68)92-56)93-60-54(53(41(74)34(18-67)91-60)95-58-48(81)44(77)39(72)32(16-65) 1406.66 BXGC0023163 (25S)-24-Methylene-26-hydroxy-5alpha-cycloartan-3-one C31H50O2 OKILVWSNJYSCMZ-IGIKESJTSA-N OC[C@H](C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3/t21-,22-,23-,24+,25+,28-,29+,30-,31+/m1/s1 454.38 100966504 BXGC0023164 Viscotoxin C177H289N61O62S6 DMOXQGWDIIINKU-CFTHKCIVSA-N NCCCC[C@@H](C(=O)O)N=C([C@@H](N=C([C@H]1CCCN1C(=O)[C@@H](N=C([C@@H](N=C([C@H]1CCCN1C(=O)[C@@H](N=C([C@H]([C@H](O)C)N=C([C@@H](N=C(CN=C([C@@H](N=C([C@H]([C@H](CC)C)N=C([C@H]([C@H](CC)C)N=C([C@@H](N=C([C@@H](N=C(CN=C([C@@H](N=C(CN=C(CN=C([C@@H](N=C([C@@H](N InChI=1S/C177H289N61O62S6/c1-11-82(4)136(231-153(278)101(55-120(183)250)219-149(274)96(31-22-48-193-177(189)190)209-131(261)70-206-165(290)139(86(8)244)235-170(295)141(88(10)246)233-154(279)102(56-121(184)251)220-162(287)117-33-24-50-237(117)172(297)114(8 4452.97 50987553 BXGC0023165 Quercetin 3,4'-diglucoside C27H30O17 RPVIQWDFJPYNJM-OMDDSJMVSA-N OCC1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2OC(CO)[C@H](C(C2O)O)O)O)C(C([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14?,15?,17-,18-,20?,21?,22?,23?,26-,27+/m1/s1 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 626.15 44259154 BXGC0023166 siphonol A C40H46O13 FGNRGTAPXIKBOC-HZYAOAIPSA-N OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C([C@@H]2C[C@H]([C@@]2([C@@H]1[C@@H](C[C@](C2=O)(C)C=C)OC(=O)c1ccccc1)O)OC(=O)C)(C)C)OC(=O)C InChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-41)28(19-29(49-22(2)42)40(31,48)36(38)47)37(5,6)32(51-24(4)44)30(50-23(3)43)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,41,48H,1,19-21H2,2-7H3/t27-,28+,29-,30+,31-,32-,33+,38+,39 [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 734.29 10952715 BXGC0023167 cantharidin C10H12O4 DHZBEENLJMYSHQ-AJSHEINVSA-N O=C1OC(=O)[C@@]2([C@@]1(C)[C@@H]1CC[C@@H]2O1)C InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6-,9-,10+/m0/s1 196.07 10219801 BXGC0023168 Ziyu glycoside I C41H66O13 WCHBFWOEFOZHMK-FHMDPTKESA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CCC4[C@@](C3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,20,22-34,42-48,50H,9-19H2,1-7H3/t20-,22+,23-,24+,25?,26+,2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylat 766.45 122130791 BXGC0023169 sarmentosine C11H17NO7 FWAYDNJCBHNWQD-JVNCHOTKSA-N OC[C@H]1O[C@@H](OC/C=C(/C#N)\CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1-/t7-,8-,9+,10-,11-/m1/s1 (Z)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile 275.1 6438710 BXGC0023170 n.a C46H69NO13 LSYSMWZQLCJTKR-FWTBGWEHSA-N OC(=O)CCC=C[C@@H]1C=CC[C@@]2(O1)CC[C@@]1(O2)O[C@@H]2C[C@H](O[C@@H]2C[C@H]1C)[C@H]([C@@]1(O)C[C@H](O)[C@@H]([C@H](O1)C(=C)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@@H]1[C@H](O2)C[C@@]2(O1)NC[C@@H](C[C@@H]2C)C)C)O InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-11,25-26,28-37,39-41,47-48,51-5 843.48 BXGC0023171 kuwanon X C34H30O9 YYUHPJKWIHNMSV-GDHLOPERSA-N Oc1ccc(c(c1)O)/C=C/c1cc(O)c(c(c1)O)[C@@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O InChI=1S/C34H30O9/c1-17-10-25(23-8-6-21(36)15-28(23)39)32(34(43)24-9-7-22(37)16-29(24)40)26(11-17)33-30(41)12-18(13-31(33)42)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,25-26,32,35-42H,10H2,1H3/b3-2+/t25-,26-,32-/m1/s1 (2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone 582.19 14334306 BXGC0023172 Annomonicin C35H64O8 XSUSTMTXAXHLDT-VMKMKWRQSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CC(CCCCC(CCCC(CC1=CC(OC1=O)C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-20-31(39)33-21-22-34(43-33)32(40)25-30(38)17-14-13-16-28(36)18-15-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26?,28?,29?,30?,31-,32-,33-,34-/m0/s1 2-methyl-4-[(13S)-2,6,11,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 612.46 21674082 CHEMBL451655 BXGC0023173 n.a C13H8N2O4 KRVVINAWMQTPMH-UHFFFAOYSA-N Oc1cccc2c1nc1ccc(c(c1n2)C(=O)O)O InChI=1S/C13H8N2O4/c16-8-5-4-7-12(10(8)13(18)19)15-6-2-1-3-9(17)11(6)14-7/h1-5,16-17H,(H,18,19) 256.05 136341707 BXGC0023174 Linderol C10H18O DTGKSKDOIYIVQL-DXEWVWIPSA-N O[C@H]1CC2C([C@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10+/m0/s1 (3S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 12242815 CHEMBL1968981 BXGC0023175 Picrasidine H C28H24N4O4 GDNABFKSOFYTMM-UHFFFAOYSA-N OCC(C(=O)c1ncc(c2c1[nH]c1c2cccc1)OC)Cc1cccc2c1[nH]c1c2c(OC)cnc1 InChI=1S/C28H24N4O4/c1-35-21-12-29-11-20-23(21)18-8-5-6-15(25(18)32-20)10-16(14-33)28(34)27-26-24(22(36-2)13-30-27)17-7-3-4-9-19(17)31-26/h3-9,11-13,16,31-33H,10,14H2,1-2H3 2-(hydroxymethyl)-1-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-3-(4-methoxy-9H-pyrido[3,4-b]indol-8-yl)propan-1-one 480.18 5320552 BXGC0023176 (2S)-5,7,4'-Trihydroxy-2'-methoxy-8-prenyl-5'-(1,1-dimethylallyl)flavanone C26H30O6 YIMXACQKSLBLPF-QHCPKHFHSA-N COc1cc(O)c(cc1[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C(C=C)(C)C InChI=1S/C26H30O6/c1-7-26(4,5)17-10-16(22(31-6)12-19(17)28)23-13-21(30)24-20(29)11-18(27)15(25(24)32-23)9-8-14(2)3/h7-8,10-12,23,27-29H,1,9,13H2,2-6H3/t23-/m0/s1 (2S)-5,7-dihydroxy-2-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 438.2 10478289 BXGC0023177 Reticulacinone C35H62O7 VYMYUDBNVNOBII-PZSJKRMBSA-N CCCCCCCCCCCCC([C@H]1CCC(O1)[C@@H](CCCC(=O)CCCCCCC(CC1=CC(OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-16-21-31(38)33-23-24-34(42-33)32(39)22-17-20-29(36)18-14-12-13-15-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27?,30?,31?,32-,33-,34?/m1/s1 4-[(13R)-2,13-dihydroxy-13-[(5R)-5-(1-hydroxytridecyl)oxolan-2-yl]-9-oxotridecyl]-2-methyl-2H-furan-5-one 594.45 5320935 BXGC0023178 Leachianone G C20H20O6 VBOYLFNGTSLAAZ-SFHVURJKSA-M CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)[O-])O)C InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/p-1/t18-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate 355.12 25201713 BXGC0023179 creatine C4H9N3O2 WXOFJMWQRNARBH-UHFFFAOYSA-N OC(=O)CN(C(=[NH2+])[NH-])C InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H4,5,6,8,9) 2-[diaminomethylidene(methyl)azaniumyl]acetate 131.07 7058172 BXGC0023180 (1S,5R)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Ol C8H15NO CYHOMWAPJJPNMW-DHBOJHSNSA-N OC1C[C@@H]2CC[C@H](C1)N2C InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8? (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol 141.12 449293 CHEMBL1356617 BXGC0023181 n.a C15H20O4 BBXAUSVGMAQCDJ-MPFAERRBSA-N C/C/1=C\C[C@H](O)[C@@]2([C@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)O2)C InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11-,12-,13-,15+/m0/s1 264.14 BXGC0023182 1-Hydroxy-3-methyl-8-(6-O-acetyl-beta-D-glucopyranosyloxy)-9,10-anthraquinone C23H22O10 YXXRVZXJNUVIJO-UGPBBDQXSA-N CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H22O10/c1-9-6-12-16(13(25)7-9)20(28)17-11(18(12)26)4-3-5-14(17)32-23-22(30)21(29)19(27)15(33-23)8-31-10(2)24/h3-7,15,19,21-23,25,27,29-30H,8H2,1-2H3/t15-,19-,21+,22-,23-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl acetate 458.12 71452247 CHEMBL2204400 BXGC0023183 4-[(1S,2R)-1-Hydroxy-2-[2-Methoxy-4-[(E)-Prop-1-Enyl]Phenoxy]Propyl]-2-Methoxyphenol C20H24O5 WCFYXOLUODJLKB-IDVZPQIDSA-N C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)C InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+/t13-,20-/m1/s1 4-[(1S,2R)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2-methoxyphenol 344.16 904795 CHEMBL1909926 BXGC0023184 Yadanziolide V C19H26O8 JEIWLRBHCNVSAV-RKMYCWCFSA-N OC[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@]3([C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@]2(C)[C@@H]1OC(=O)C=C1C)C InChI=1S/C19H26O8/c1-7-4-10(21)27-16(7)18(2)5-9-19(3)11(13(23)17(25)26-9)8(6-20)12(22)14(24)15(18)19/h4,8-9,11-16,20,22-24H,5-6H2,1-3H3/t8-,9-,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1 382.16 56833964 CHEMBL1923104 BXGC0023185 Futoenone C20H20O5 SXHVHWXETMBKPP-KXXATPMCSA-N COC1=C[C@@]23C[C@@H](OC2=CC1=O)C[C@@H]([C@H]3C)c1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m1/s1 340.13 9819306 50213210 CHEMBL295191 BXGC0023186 n.a C34H41ClN2O7 YEERJYOOOZZKJG-WZRSQFIPSA-N CCC[C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](Cc2ccc(c(c2)Cl)OC)N=C(/C=C/C[C@H](OC1=O)[C@@H](/C=C/c1ccccc1)C)O InChI=1S/C34H41ClN2O7/c1-5-10-30-34(41)43-28(22(2)15-16-24-11-7-6-8-12-24)13-9-14-31(38)37-27(32(39)36-21-23(3)33(40)44-30)20-25-17-18-29(42-4)26(35)19-25/h6-9,11-12,14-19,22-23,27-28,30H,5,10,13,20-21H2,1-4H3,(H,36,39)(H,37,38)/b14-9+,16-15+/t22-,23-,27- (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-3-propyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 624.26 11802061 BXGC0023187 1-Hexene C6H12 LIKMAJRDDDTEIG-UHFFFAOYSA-N CCCCC=C InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3 hex-1-ene 84.09 11597 CHEMBL1548726 BXGC0023188 Ergocalciferols C28H44O MECHNRXZTMCUDQ-AAGLSAJLSA-N OC1CCC(=C)/C(=C\C=C\2/CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13- (3Z)-3-[(2E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 5315257 BXGC0023189 3-O-[beta-D-glucopyranosyl]-28-O-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl]maslinic acid C48H78O18 IKQKYNWOONQHQK-DVSNLDMXSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@H]([C@@H](C4(C)C)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-21-29(52)32(55)35(58)39(61-21)64-37-34(57)31(54)26(20-50)63-41(37)66-42(60)48-15-13-43(2,3)17-23(48)22-9-10-28-45(6)18-24(51)38(65-40-36(59)33(56)30(53)25(19-49)62-40)44(4,5)27(45)11-12-47(28,8)46(22,7)14-16-48/h9,21,23-41,49-59H,10- [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) 942.52 51040901 CHEMBL1689553 BXGC0023190 n.a C47H86O15 QPVAIYZJZDDVNF-HNZWPHORSA-N CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C47H86O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h16-17,35-37,40-48,51-56H,3-15,18-34H2,1-2H3/b17-16- 890.6 BXGC0023191 Kavapyrone C14H12O4 MLGUXXSGWWCJQW-KBPBESRZSA-N COc1cc(oc(=O)c1)[C@@H]1O[C@H]1c1ccccc1 InChI=1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1 4-methoxy-6-[(2R,3S)-3-phenyloxiran-2-yl]pyran-2-one 244.07 71296128 BXGC0023192 n.a C48H78O19 DUQMBNHUHLOXBM-YBXWREFCSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@@]34CC[C@]5(C(=CC[C@H]6[C@]5(C)C[C@@H](O)[C@H]5[C@@]6(C)CC[C@@H]([C@@]5(C)CO)O)[C@@H]4CC(CC3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-21-29(53)31(55)34(58)40(63-21)66-37-25(18-49)64-39(36(60)33(37)57)62-19-26-30(54)32(56)35(59)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-27-44(4)11-10-28(52)45(5,20-50)38(44)24(51)17-47(27,7)46(22,6)13-15-48/h8,21,23-41,49-60H, 958.51 BXGC0023193 9-Oxofarnesyl acetate C17H24O3 JPXNJYBMPJOHJT-WUXMJOGZSA-N C/C(=C\COC(=O)C)/CC1C=C(C)CC(=O)C1=C(C)C InChI=1S/C17H24O3/c1-11(2)17-15(9-13(4)10-16(17)19)8-12(3)6-7-20-14(5)18/h6,9,15H,7-8,10H2,1-5H3/b12-6+ [(E)-3-methyl-4-(3-methyl-5-oxo-6-propan-2-ylidenecyclohex-2-en-1-yl)but-2-enyl] acetate 276.17 5320327 BXGC0023194 Atractylon C15H20O TYPSVDGIQAOBAD-DZGCQCFKSA-N C=C1CCC[C@]2([C@H]1Cc1c(C2)occ1C)C InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1 (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran 216.15 3080635 50241938 CHEMBL486189 BXGC0023195 Betulin C30H50O2 FVWJYYTZTCVBKE-ROUWMTJPSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 442.38 72326 23207 CHEMBL23236 BXGC0023196 n.a C24H38O5 JSGVRMXIAILPPO-CONUGEHTSA-N C=C[C@](CC[C@]1(C)[C@H](C)[C@@H](OC(=O)C)[C@H](C2=C1CCCC2(C)C)OC(=O)C)(O)C InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23-,24-/m1/s1 406.27 BXGC0023197 n.a C15H18O2 GCSPSGDYCKIYDX-YKAQBRKTSA-N O=C/C(=C/CC[C@H](c1ccc(cc1)C=O)C)/C InChI=1S/C15H18O2/c1-12(10-16)4-3-5-13(2)15-8-6-14(11-17)7-9-15/h4,6-11,13H,3,5H2,1-2H3/b12-4+/t13-/m1/s1 230.13 BXGC0023198 n.a C20H20O8 CPORMIMGIWXPRH-KRZKXXONSA-N COC(=O)[C@@H](Cc1ccc(c(c1)OC)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C20H20O8/c1-26-17-10-13(4-7-15(17)22)11-18(20(25)27-2)28-19(24)8-5-12-3-6-14(21)16(23)9-12/h3-10,18,21-23H,11H2,1-2H3/b8-5+/t18-/m1/s1 388.12 BXGC0023199 Merulinic acid A C24H38O4 IXDZSQUQSCLSSD-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCc1cc(O)cc(c1C(=O)O)O InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25)19-22(26)23(20)24(27)28/h9-10,18-19,25-26H,2-8,11-17H2,1H3,(H,27,28)/b10-9- 2-[(Z)-heptadec-8-enyl]-4,6-dihydroxybenzoic acid 390.28 21591019 CHEMBL476715 BXGC0023200 Canusesnol E C15H24O3 BVXPLISOTNGKBH-QKGCVVFFSA-N CC(=C)[C@@H]1CC[C@@]2([C@](C1)(O)C(=C)[C@H](C[C@H]2O)O)C InChI=1S/C15H24O3/c1-9(2)11-5-6-14(4)13(17)7-12(16)10(3)15(14,18)8-11/h11-13,16-18H,1,3,5-8H2,2,4H3/t11-,12+,13-,14+,15-/m1/s1 (1R,3S,4aR,6R,8aS)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,4a-triol 252.17 11357208 BXGC0023201 alismol C15H24O BUPJOLXWQXEJSQ-GIJJTGMTSA-N C=C1CCC(=CC2[C@@H]1CC[C@@]2(C)O)C(C)C InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14?,15-/m1/s1 (1R,3aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol 220.18 5318916 BXGC0023202 Cannabiscitrin C21H20O13 ZJYAVUPWMNHHEU-DJUNAFLFSA-N OC[C@@H]1O[C@H](Oc2cc(cc(c2O)O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m0/s1 2-[3,4-dihydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one 480.09 6324879 BXGC0023203 Margaspidin C24H30O8 QWRNQLIWXKNUNM-UHFFFAOYSA-N CCCC(=O)c1c(O)c(Cc2c(O)c(C(=O)CCC)c(c(c2OC)C)O)c(c(c1O)C)O InChI=1S/C24H30O8/c1-6-8-15(25)17-20(28)11(3)19(27)13(22(17)30)10-14-23(31)18(16(26)9-7-2)21(29)12(4)24(14)32-5/h27-31H,6-10H2,1-5H3 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one 446.19 15854 BXGC0023204 Bastadin-21 C34H29Br3N4O8 TUYUXKVFCXANLL-QHTJZBTGSA-N O/N=C/1\Cc2cc(Br)c(c(c2)Oc2ccc(cc2Br)C/C(=N\O)/C(=NCCc2ccc(Oc3cc(CCN=C1O)ccc3O)c(Br)c2)O)O InChI=1S/C34H29Br3N4O8/c35-22-11-18-2-5-28(22)48-30-16-19(1-4-27(30)42)8-10-39-34(45)26(41-47)15-21-13-24(37)32(43)31(17-21)49-29-6-3-20(12-23(29)36)14-25(40-46)33(44)38-9-7-18/h1-6,11-13,16-17,42-43,46-47H,7-10,14-15H2,(H,38,44)(H,39,45)/b40-25+,41-26+ 857.95 9579587 BXGC0023205 (2R,3R,4S,5S,6R)-2-[(3R)-1,7-Bis(4-Hydroxyphenyl)Heptan-3-Yl]Oxy-6-[[(2R,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl]Oxymethyl]Oxane-3,4,5-Triol C30H42O12 JLMGCBFIPZDHLZ-GYOMMSMMSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 594.27 21637600 CHEMBL1774773 BXGC0023206 n.a C30H46O4 FIADIPXEFYWJQV-FWDPSSGUSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@H]1C(C)(C)C(=O)CC3)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C(=O)O InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h18-21,23-24,31H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21+,23+,24+,27+,28+,29+,30-/m0/s1 470.34 BXGC0023207 Dongnoside C C50H82O22 NDOBKOBVGDHXQA-LYSRMPKWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2CC2C3C(C)C3(O2)CC[C@H](CO3)C)C)C)C([C@H]([C@H]1O[C@@H]1O[C@H](CO)C([C@@H](C1O[C@@H]1OCC([C@@H](C1O)O)O)O[C@@H]1O[C@H](CO)C([C@@H](C1O)O)O)O)O)O InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-44-38(60)33(55)27(54)19-63-44)42(35(57)30(16-52)67-47)70-46-39(61)36(58)34(56)29(15-51)66-4 1034.53 5316960 BXGC0023208 n.a C20H28O3 CAOCENHJSBFRBZ-ZTTFOMCMSA-N O=CC1=CC[C@H]2C(=CC(=O)[C@@H]3[C@]2(C)CCCC3(C)C)C[C@H](C1)O InChI=1S/C20H28O3/c1-19(2)7-4-8-20(3)16-6-5-13(12-21)9-15(22)10-14(16)11-17(23)18(19)20/h5,11-12,15-16,18,22H,4,6-10H2,1-3H3/t15-,16-,18-,20+/m0/s1 316.2 BXGC0023209 aegelinoside B C24H29NO8 ZWNXGPYGBYQKIY-RJUJUJGOSA-N OC[C@H]1O[C@@H](O[C@@H](c2ccc(cc2)OC)CN=C(/C=C\c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H29NO8/c1-31-17-10-8-16(9-11-17)18(13-25-20(27)12-7-15-5-3-2-4-6-15)32-24-23(30)22(29)21(28)19(14-26)33-24/h2-12,18-19,21-24,26,28-30H,13-14H2,1H3,(H,25,27)/b12-7-/t18-,19-,21-,22+,23-,24-/m1/s1 (Z)-N-[(2S)-2-(4-methoxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-phenylprop-2-enamide 459.19 44579744 CHEMBL489983 BXGC0023210 n.a C59H100O27 QUNSGRLNZDSQJC-AYBHOFBPSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@H]4[C@@]3(C)CC[C@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81- 1240.65 BXGC0023211 5-Hydroxy-7,2',5'-trimethoxyflavone C18H16O6 NDJRQOXSFHAYMY-UHFFFAOYSA-N COc1ccc(c(c1)c1cc(=O)c2c(o1)cc(cc2O)OC)OC InChI=1S/C18H16O6/c1-21-10-4-5-15(23-3)12(6-10)16-9-14(20)18-13(19)7-11(22-2)8-17(18)24-16/h4-9,19H,1-3H3 2-(2,5-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one 328.09 10914422 BXGC0023212 n.a C20H21NO6 YLUOVOKBMSLYGX-WSTZPKSXSA-N CO[C@@H]1O[C@H]2c3cc(O)c(cc3CCN[C@@H]2c2c1c1OCOc1cc2)OC InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3/t17-,18+,20-/m1/s1 371.14 54755142 BXGC0023213 Celabenzine C23H29N3O2 LSYKFBZWBDMZLQ-UHFFFAOYSA-N OC1=NCCCN(CCCCNC(C1)c1ccccc1)C(=O)c1ccccc1 InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27) 9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one 379.23 4485351 BXGC0023214 1,1-DIMETHOXYCYCLOHEXANE C8H16O2 XPIJMQVLTXAGME-UHFFFAOYSA-N COC1(OC)CCCCC1 InChI=1S/C8H16O2/c1-9-8(10-2)6-4-3-5-7-8/h3-7H2,1-2H3 1,1-dimethoxycyclohexane 144.12 13616 BXGC0023215 n.a C18H23NO2 BDCXIQBZUKFYBG-HZPDHXFCSA-N CC1(C)O[C@@H]1Cc1ccc2c(c1)c(c[nH]2)C[C@H]1OC1(C)C InChI=1S/C18H23NO2/c1-17(2)15(20-17)8-11-5-6-14-13(7-11)12(10-19-14)9-16-18(3,4)21-16/h5-7,10,15-16,19H,8-9H2,1-4H3/t15-,16-/m1/s1 285.17 BXGC0023216 EC-2m-2 C19H20O6 OBLBLCVQGCYZIH-WXPXUSHHSA-N COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)O)O InChI=1S/C19H20O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-24-18(12(13)8-25-19)10-2-4-14(20)16(22)6-10/h2-7,12-13,18-22H,8-9H2,1H3/t12-,13-,18+,19-/m0/s1 4-[(3S,3aR,6R,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol 344.13 101568249 BXGC0023217 n.a C30H48O3 VJTZKDXTRQJBLI-SPHIVYAYSA-N CC(=C[C@@H]1O[C@@H]2C[C@@]3([C@]([C@@H]2[C@@H]([C@H]1O)C)(C)CCC1=C3CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C InChI=1S/C30H48O3/c1-17(2)15-21-26(32)18(3)25-22(33-21)16-30(8)20-9-10-23-27(4,5)24(31)12-13-28(23,6)19(20)11-14-29(25,30)7/h15,18,21-26,31-32H,9-14,16H2,1-8H3/t18-,21-,22+,23-,24+,25+,26+,28+,29+,30-/m0/s1 456.36 BXGC0023218 T-BUTYLCYCLOPENTADIENE C9H14 ZATNUISQHWOHHK-UHFFFAOYSA-N CC(C1C=CC=C1)(C)C InChI=1S/C9H14/c1-9(2,3)8-6-4-5-7-8/h4-8H,1-3H3 5-tert-butylcyclopenta-1,3-diene 122.11 572119 BXGC0023219 Glabratolide C19H24O5 YWCXXASGSVDIPE-PPJIMLGUSA-N O=C/C/1=C/CC/C(=C/C2C(C(C1)OC(=O)C(C)C)C(=C)C(=O)O2)/C InChI=1S/C19H24O5/c1-11(2)18(21)23-16-9-14(10-20)7-5-6-12(3)8-15-17(16)13(4)19(22)24-15/h7-8,10-11,15-17H,4-6,9H2,1-3H3/b12-8+,14-7+ [(6E,10E)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate 332.16 5819584 BXGC0023220 ent-Cubeban-11-ol C15H26O UDKJLEWHLZPFOR-RVGZMUMLSA-N C[C@H]1CCC23[C@@H]1[C@@H]2[C@H](CC[C@@H]3C)C(O)(C)C InChI=1S/C15H26O/c1-9-7-8-15-10(2)5-6-11(14(3,4)16)13(15)12(9)15/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15?/m0/s1 222.2 101763913 BXGC0023221 3',4'-Demethylene-Podophyllotoxin C21H22O8 AIEQNTGIFXFNRB-BTINSWFASA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc(O)c(c2)O)O InChI=1S/C21H22O8/c1-26-15-4-9(5-16(27-2)20(15)28-3)17-10-6-13(22)14(23)7-11(10)19(24)12-8-29-21(25)18(12)17/h4-7,12,17-19,22-24H,8H2,1-3H3/t12-,17+,18-,19-/m0/s1 (3aR,4R,9R,9aR)-4,6,7-trihydroxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one 402.13 3010625 CHEMBL329250 BXGC0023222 n.a C10H18O KIFOHQUNUIDIGN-SECBINFHSA-N CC1=CCC[C@H](C1)C(O)(C)C InChI=1S/C10H18O/c1-8-5-4-6-9(7-8)10(2,3)11/h5,9,11H,4,6-7H2,1-3H3/t9-/m1/s1 154.14 BXGC0023223 7alpha-Hydroxykaura-15-ene-18-oic acid C20H30O3 UELMXLMCUGPDGU-SZBWWIKHSA-N CC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@H]2O)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h10,13-16,21H,4-9,11H2,1-3H3,(H,22,23)/t13-,14+,15+,16-,18+,19-,20+/m1/s1 318.22 11438545 CHEMBL464744 BXGC0023224 Lactic Acid C3H6O3 JVTAAEKCZFNVCJ-REOHCLBHSA-N OC(=O)[C@@H](O)C InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 (2S)-2-hydroxypropanoic acid 90.03 107689 2OP CHEMBL330546 BXGC0023225 caffeic acid C9H8O4 QAIPRVGONGVQAS-UHFFFAOYSA-N OC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) 3-(3,4-dihydroxyphenyl)prop-2-enoic acid 180.04 2518 CHEMBL3181904 BXGC0023226 Proliferin C27H40O5 VRGWBRLULZUWAJ-YNQYWIJBSA-N CC(=O)OC[C@H](C1=C(O)C(=O)[C@@]2([C@H]1C/C=C(\C)/[C@H](O)CC/C(=C/CC/C(=C\C2)/C)/C)C)C InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8+,18-14-,19-11+/t20-,22+,23-,27+/m1/s1 [(2S)-2-[(1S,3E,5R,8E,12Z,15S)-5,17-dihydroxy-4,8,12,15-tetramethyl-16-oxo-18-bicyclo[13.3.0]octadeca-3,8,12,17-tetraenyl]propyl] acetate 444.29 10599418 BXGC0023227 n.a C20H28O8 XOJYVZGODJPTEG-WSVYBHETSA-N C/C=C(\C(=O)O[C@H]1C[C@@](C)(O)[C@@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@]([C@H]([C@H]3O2)O)(C)O)/C InChI=1S/C20H28O8/c1-6-8(2)16(22)26-10-7-18(4,24)20-13(12-11(10)9(3)17(23)27-12)19(5,25)14(21)15(20)28-20/h6,9-15,21,24-25H,7H2,1-5H3/b8-6-/t9-,10-,11+,12-,13-,14-,15+,18+,19-,20-/m0/s1 396.18 BXGC0023228 n.a C10H14O FQRAKZWEBJPGTM-NXEZZACHSA-N CC1=C[C@@H]2[C@H](CC1)C(=C)CO2 InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,9-10H,2-4,6H2,1H3/t9-,10-/m1/s1 150.1 BXGC0023229 n.a C17H24O4 RKYAGSHQFDBPOL-CLIOAGBOSA-N CC(=O)O[C@@H]1CCC(=C2[C@@]1(C)C[C@H]1OC(=O)[C@@H]([C@H]1C2)C)C InChI=1S/C17H24O4/c1-9-5-6-15(20-11(3)18)17(4)8-14-12(7-13(9)17)10(2)16(19)21-14/h10,12,14-15H,5-8H2,1-4H3/t10-,12-,14-,15-,17-/m1/s1 292.17 BXGC0023230 Mesuagenin C C29H32O5 UUCAKUXYHNRXRO-XMHGGMMESA-N C/C(=C\Cc1c(O)c(C(=O)C(C)C)c2c(c1O)c(cc(=O)o2)c1ccccc1)/CCC=C(C)C InChI=1S/C29H32O5/c1-17(2)10-9-11-19(5)14-15-21-27(32)24-22(20-12-7-6-8-13-20)16-23(30)34-29(24)25(28(21)33)26(31)18(3)4/h6-8,10,12-14,16,18,32-33H,9,11,15H2,1-5H3/b19-14+ 460.22 52943130 50330756 CHEMBL1277589 BXGC0023231 (?)-14beta-Hydroxymatrine C15H24N2O2 WZKRTWRYJWGESZ-ZSLBOAEBSA-N O[C@H]1CC[C@H]2N(C1=O)C[C@H]1[C@H]3[C@@H]2CCCN3CCC1 InChI=1S/C15H24N2O2/c18-13-6-5-12-11-4-2-8-16-7-1-3-10(14(11)16)9-17(12)15(13)19/h10-14,18H,1-9H2/t10-,11+,12+,13-,14-/m0/s1 264.18 10659287 CHEMBL3590539 BXGC0023232 n.a C24H34O7 LOWYEKXVYIFGTR-YDAARIHQSA-N CCO[C@H]1C2=C(C(=O)C(=C(C2=O)[C@@H](COC(=O)C)C)O)[C@@]2([C@@H]([C@@H]1O)C(C)(C)CCC2)C InChI=1S/C24H34O7/c1-7-30-21-15-16(24(6)10-8-9-23(4,5)22(24)20(21)29)19(28)18(27)14(17(15)26)12(2)11-31-13(3)25/h12,20-22,27,29H,7-11H2,1-6H3/t12-,20-,21+,22+,24-/m1/s1 434.23 BXGC0023233 geranoil acetate C11H18O2 FMFCRRDJQXJLBD-CSKARUKUSA-N C/C(=C\OC(=O)C)/CCC=C(C)C InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-13-11(4)12/h6,8H,5,7H2,1-4H3/b10-8+ [(1E)-2,6-dimethylhepta-1,5-dienyl] acetate 182.13 24832062 BXGC0023234 bayogenin C30H48O5 RWNHLTKFBKYDOJ-HQWOWQSNSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23-,26+,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aS,6bR,8aS,9R,10S,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 51922488 BXGC0023235 n.a C35H53N5O7 RTZWJENDDHDLIV-HXSXYBSHSA-N CC(C[C@@H]1OC(=O)CCN=C(O)[C@H](C(C)C)N(C)C(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccccc1)C)C(C)C)C InChI=1S/C35H53N5O7/c1-21(2)19-27-34(45)40-18-12-15-26(40)31(42)37-25(20-24-13-10-9-11-14-24)33(44)39(8)30(23(5)6)35(46)38(7)29(22(3)4)32(43)36-17-16-28(41)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,43)(H,37,42)/t25-,26-,27-,29-,30-/m0/s1 (3S,10S,13S,16S,19S)-16-benzyl-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone 655.39 73355775 CHEMBL3037800 BXGC0023236 Helenine C15H20O2 PXOYOCNNSUAQNS-AGNJHWRGSA-N C[C@H]1CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1 (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one 232.15 72724 50096873 CHEMBL136356 BXGC0023237 Oxindole C8H7NO JYGFTBXVXVMTGB-UHFFFAOYSA-N OC1=Nc2c(C1)cccc2 InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) 1,3-dihydroindol-2-one 133.05 321710 50434120 CHEMBL40823 BXGC0023238 Davidiol C C56H40O12 RKUIZKULTFDMTQ-ICVRABEESA-N Oc1ccc(cc1)[C@@H]1Oc2c3[C@H]1c1cc(O)cc4c1[C@@H](c1c5[C@@H](c3cc3c2[C@@H](c2cc(O)cc(c2)O)[C@@H](O3)c2ccc(cc2)O)[C@@H](Oc5cc(c1)O)c1ccc(cc1)O)[C@H](O4)c1ccc(cc1)O InChI=1S/C56H40O12/c57-30-9-1-25(2-10-30)52-44(29-17-34(61)19-35(62)18-29)51-43(67-52)24-40-48-45-38(20-36(63)22-41(45)66-54(48)27-5-13-32(59)14-6-27)47-46-39(49-50(40)56(51)68-55(49)28-7-15-33(60)16-8-28)21-37(64)23-42(46)65-53(47)26-3-11-31(58)12-4-26/h 904.25 102460760 BXGC0023239 (+)-1(10)-Aristolene C15H24 MBIPADCEHSKJDQ-CDALTGITSA-N C[C@@H]1CCC=C2[C@@]1(C)[C@H]1C(C1(C)C)CC2 InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12?,13+,15+/m1/s1 (7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene 204.19 42608147 BXGC0023240 Dauricoline C36H40N2O6 RAZBVKXQVFAIFI-IDCGIGBZSA-N COc1cc2c(cc1O)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)CC1N(C)CCc2c1cc(OC)c(c2)O)C InChI=1S/C36H40N2O6/c1-37-13-11-24-18-32(40)34(42-3)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-35(43-4)33(41)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30?/m1/s1 (1R)-1-[[4-[2-hydroxy-5-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol 596.29 5316320 BXGC0023241 cis-beta-Ionol C13H22O CNOPDZWOYFOHGN-FPLPWBNLSA-N CC(/C=C\C1=C(C)CCCC1(C)C)O InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7- (Z)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol 194.17 11264038 BXGC0023242 1,5-Dihydroxyxanthone-6-O-beta-D-glucoside C19H18O10 CTOLSFASROFSCG-FJMCMGCSSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2O)oc2c(c3=O)c(O)ccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H18O10/c20-6-11-14(23)16(25)17(26)19(29-11)28-10-5-4-7-13(22)12-8(21)2-1-3-9(12)27-18(7)15(10)24/h1-5,11,14,16-17,19-21,23-26H,6H2/t11-,14-,16+,17-,19-/m1/s1 1,5-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 406.09 5316845 BXGC0023243 ejap-2 C28H36O9 ZFUSDYXRBKYLMJ-WCHYYCAUSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](CC[C@@H]1OC(=O)C)C)OC(=O)C InChI=1S/C28H36O9/c1-16-12-13-22(34-18(3)30)27(15-33-17(2)29)23(36-25(32)20-10-8-7-9-11-20)14-21-24(35-19(4)31)28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3/t16-,21-,22+,23+,24-,27+,28-/m1/s1 516.24 11756285 CHEMBL490328 BXGC0023244 Solanesol C45H74O AFPLNGZPBSKHHQ-JNBBAOCMSA-N OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27-,42-29 (2Z,6Z,10Z,14Z,18Z,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol 630.57 12442866 BXGC0023245 tinctormine C27H31NO14 RFTUGGXQTAABKW-RWAHXADDSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)C1(O)C(=CC(=O)/C(=C(/C=Cc2ccc(cc2)O)\O)/C1=O)/C(=C\1/NC(C(C1O)O)CO)/O InChI=1S/C27H31NO14/c29-8-13-20(35)22(37)18(28-13)19(34)12-7-15(33)17(14(32)6-3-10-1-4-11(31)5-2-10)25(40)27(12,41)26-24(39)23(38)21(36)16(9-30)42-26/h1-7,13,16,20-24,26,28-32,34-39,41H,8-9H2/b6-3?,17-14+,19-18-/t13?,16?,20?,21-,22?,23+,24?,26-,27?/m1/s1 (2E)-5-[(Z)-[3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-ylidene]-hydroxymethyl]-6-hydroxy-2-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione 593.17 42607657 BXGC0023246 n.a C22H32O3 OELJEAVRDMYCHY-RMSJCPEYSA-N C/C(=C\CC[C@]1(C)Oc2cc(C)cc(c2C[C@H]1O)O)/CCC=C(C)C InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-22(5)21(24)14-18-19(23)12-17(4)13-20(18)25-22/h8,10,12-13,21,23-24H,6-7,9,11,14H2,1-5H3/b16-10+/t21-,22+/m1/s1 344.24 BXGC0023247 Hemipinic acid C10H10O6 QSWJYWSRUJSAFH-UHFFFAOYSA-N COc1ccc(c(c1OC)C(=O)O)C(=O)O InChI=1S/C10H10O6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14) 3,4-dimethoxyphthalic acid 226.05 68209 BXGC0023248 n.a C57H96O30 WYWLHHWQKOHXHW-WQFQVDSGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)[C@H](O)C[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-6 1260.6 BXGC0023249 caffeic acid C9H8O4 QAIPRVGONGVQAS-UHFFFAOYSA-M OC(=O)C=Cc1ccc(c(c1)O)[O-] InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1 4-(2-carboxyethenyl)-2-hydroxyphenolate 179.03 54710367 BXGC0023250 n.a C23H30O6 MRXJBEGFVBJTPD-CEXJFXJFSA-N COC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)OC)OC InChI=1S/C23H30O6/c1-25-13-16-8-15-10-21(28-4)22(29-5)11-17(15)23(18(16)12-24)14-6-7-19(26-2)20(9-14)27-3/h6-7,9-11,16,18,23-24H,8,12-13H2,1-5H3/t16-,18-,23-/m0/s1 402.2 BXGC0023251 Deoxytrillenoside B C42H62O19 JJGBGCVEFRKNOE-TVZWVASNSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CCC2=C3C(=O)[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OC[C@@H]([C@H]([C@@H]2O)O)C)C1)C InChI=1S/C42H62O19/c1-14-11-56-42(37(53)27(14)46)15(2)25-20-7-8-21-19(26(20)30(49)35(25)61-42)6-5-17-9-18(43)10-24(41(17,21)4)58-40-36(60-39-33(52)31(50)28(47)16(3)57-39)34(23(45)13-55-40)59-38-32(51)29(48)22(44)12-54-38/h5,14-16,18-19,21-25,27-29,31-40,4 870.39 101756008 BXGC0023252 holadysenterine C23H38N2O3 GPRPCDRSJAFGHU-PQHDWWGMSA-N OC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H](N(C(=O)C)O)C)CC=C1[C@]3(C)CC[C@@H](C1)N InChI=1S/C23H38N2O3/c1-14(25(28)15(2)27)19-6-7-21-18-5-4-16-12-17(24)8-10-22(16,3)20(18)9-11-23(19,21)13-26/h4,14,17-21,26,28H,5-13,24H2,1-3H3/t14-,17-,18+,19+,20-,21-,22-,23-/m0/s1 N-[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-amino-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-hydroxyacetamide 390.29 16742955 BXGC0023253 Garcilivin A C36H28O10 XYRCPMXSIHHGSO-OOJAHBNDSA-N CC1=C[C@@H]([C@](CC1)(C)/C=C/c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O)c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36+/m1/s1 3-[(E)-2-[(1S,2S)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one 620.17 10348920 CHEMBL454538 BXGC0023254 Torachrysone 8-O-Glucoside C20H24O9 GHKWPHRULCFTBB-CZNQJBLBSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(O)c(c(c3)C)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O9/c1-8-4-10-5-11(27-3)6-12(15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1 1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone 408.14 11972479 CHEMBL109330 BXGC0023255 ligucyperonol C15H22O2 MROVETGJOLYNJI-KCPJHIHWSA-N CC(=C)[C@@H]1CC[C@@]2(C(=C(C)C(=O)C[C@H]2O)C1)C InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4)12(7-11)10(3)13(16)8-14(15)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14-,15-/m1/s1 (4R,4aR,7R)-4-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 234.16 14681770 CHEMBL462897 BXGC0023256 asparacosin B C29H46O6 FJZMHTUXQXEAPK-RSLKRIGASA-N COC1(OC)CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1C[C@H]1[C@]2(O)[C@H](C)[C@]2(O1)CC[C@H](CO2)C)C)C InChI=1S/C29H46O6/c1-17-9-10-28(34-16-17)18(2)29(31)24(35-28)14-22-20-8-7-19-15-27(32-5,33-6)12-11-25(19,3)21(20)13-23(30)26(22,29)4/h17-22,24,31H,7-16H2,1-6H3/t17-,18-,19-,20-,21+,22+,24+,25+,26-,28-,29-/m1/s1 490.33 21575013 CHEMBL473454 BXGC0023257 n.a C20H20O13 AKXKFAIYNXRDEB-UJRRQQMQSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1O)Oc1ccc(c(c1)C(=O)O)O InChI=1S/C20H20O13/c21-10-2-1-8(5-9(10)18(28)29)32-20-17(27)16(26)15(25)13(33-20)6-31-19(30)7-3-11(22)14(24)12(23)4-7/h1-5,13,15-17,20-27H,6H2,(H,28,29)/t13-,15-,16+,17-,20-/m1/s1 468.09 BXGC0023258 n.a C30H48O2 RYDDERUCYQVBPM-OJCMCELRSA-N CO[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC(=O)[C@H]3C)C1)C)C InChI=1S/C30H48O2/c1-19-21-9-8-20-18-28(4)15-13-24-27(2,3)26(32-7)14-17-30(24,6)25(28)11-10-22(20)29(21,5)16-12-23(19)31/h8,19,21-22,24-26H,9-18H2,1-7H3/t19-,21-,22-,24+,25+,26-,28-,29-,30-/m0/s1 440.37 BXGC0023259 Hordatine A C28H38N8O4 KVYNYRIOAYQBFK-WUXMJOGZSA-P OC(=NCCCCNC(=[NH2+])[NH2+])/C=C/c1ccc2c(c1)C(C(=NCCCCNC(=N)N)O)C(O2)c1ccc(cc1)O InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+2/b12-6+ diaminomethylidene-[4-[[5-[(E)-3-[4-(diaminomethylideneazaniumyl)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]butyl]azanium 552.32 46173494 BXGC0023260 (3As,6R,6Ar,9S,9Ar,9Br)-6-Hydroxy-6,9-Dimethyl-3-Methyleneoctahydroazuleno[4,5-B]Furan-2,8(3H,9Bh)-Dione C15H20O4 ZYSPQNWXTOPYEA-XCBWYEDLSA-N C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O InChI=1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h8-10,12-13,18H,1,4-6H2,2-3H3/t8-,9+,10-,12+,13+,15-/m1/s1 (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione 264.14 11139989 CHEMBL463601 BXGC0023261 (3R)-3alpha-Methyl-4alpha,8-dihydroxy-7-chloro-3,4-dihydro-1H-2-benzopyran-1-one C10H9ClO4 FHGHJJYPQAOONX-VHWMUFPASA-N C[C@H]1OC(=O)c2c([C@H]1O)ccc(c2O)Cl InChI=1S/C10H9ClO4/c1-4-8(12)5-2-3-6(11)9(13)7(5)10(14)15-4/h2-4,8,12-13H,1H3/t4-,8+/m1/s1 (3R,4R)-7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one 228.02 102258988 BXGC0023262 2-Isoamylpyrazine C9H14N2 ILKAUWPPPOYQHF-UHFFFAOYSA-N CC(CCc1nccnc1)C InChI=1S/C9H14N2/c1-8(2)3-4-9-7-10-5-6-11-9/h5-8H,3-4H2,1-2H3 2-(3-methylbutyl)pyrazine 150.12 521012 BXGC0023263 n.a C17H26O10 FLOXQRMTDDOZKF-WPZURJSLSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(OC(=O)C)CC3O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H26O10/c1-7(19)27-17(2)5-9(20)8-3-4-24-15(11(8)17)26-16-14(23)13(22)12(21)10(6-18)25-16/h3-4,8-16,18,20-23H,5-6H2,1-2H3/t8-,9?,10+,11+,12-,13+,14+,15-,16-,17-/m0/s1 [(1S,4aR,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] acetate 390.15 23304363 BXGC0023264 n.a C18H30O8 GJZJZRWFRZFTEE-WSWXFMRZSA-N CC/C=C\C[C@H]1[C@@H](CC[C@@H]1CC(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3-/t10-,11-,12-,13-,15-,16+,17-,18-/m1/s1 374.19 BXGC0023265 n.a C42H68O15 TWUOPSPDYDPTLF-BUDAYACXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@@H]([C@H]2O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H68O15/c1-37(2)16-20-19-8-9-23-39(4)12-11-24(40(5,18-44)22(39)10-13-42(23,7)41(19,6)15-14-38(20,3)33(51)32(37)50)55-36-31(28(48)27(47)30(56-36)34(52)53)57-35-29(49)26(46)25(45)21(17-43)54-35/h8,20-33,35-36,43-51H,9-18H2,1-7H3,(H,52,53)/t20-,21 812.46 BXGC0023266 Lagerstremine C26H31NO5 RYMSMTOEKVDTDB-WBTXTPOCSA-N COc1c(OC)ccc2c1c1cc(CCC(=O)O[C@@H]3CC2N2CCCCC2C3)ccc1O InChI=1S/C26H31NO5/c1-30-23-10-8-19-21-15-18(14-17-5-3-4-12-27(17)21)32-24(29)11-7-16-6-9-22(28)20(13-16)25(19)26(23)31-2/h6,8-10,13,17-18,21,28H,3-5,7,11-12,14-15H2,1-2H3/t17?,18-,21?/m0/s1 437.22 5318920 BXGC0023267 Gnf-Pf-5230 C10H13NO2 ATDWJOOPFDQZNK-UHFFFAOYSA-N Oc1ccc(cc1)CCN=C(O)C InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) N-[2-(4-hydroxyphenyl)ethyl]acetamide 179.09 121051 50136842 CHEMBL152117 BXGC0023268 2-Methyl-5-(1,5-dimethyl-4-hexenyl)-1,3-cyclo-hexadiene C15H24 QKGXVMZWDRFMEC-AATRIKPKSA-N CC(/C=C/CC(C1CC=C(C=C1)C)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h5-6,8-10,12,14-15H,7,11H2,1-4H3/b6-5+ 2-methyl-5-[(E)-6-methylhept-4-en-2-yl]cyclohexa-1,3-diene 204.19 5319594 BXGC0023269 Enniatin B1 C34H59N3O9 UQCSETXJXJTMKO-UMURLBKASA-N CC[C@@H]([C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1 (3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 653.43 11262300 CHEMBL446318 BXGC0023270 Proceranolide C27H34O7 WAIKPAHSFOBDTD-OLJNMEOCSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C(=C3C[C@H](C2=O)[C@H](C1(C)C)O)CC(=O)O[C@H]4c1cocc1)C InChI=1S/C27H34O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,22,24,30H,6,8,10-12H2,1-5H3/t16-,17-,19-,22+,24-,26+,27+/m0/s1 470.23 23258999 CHEMBL1081393 BXGC0023271 n.a C19H33NO2 CUBVJLHFQCEJGM-CEDSCBHBSA-N CC[C@H](/C(=C/C[C@@H](/C=C/1\CN2CCC[C@H]2[C@@](C1)(C)O)C)/C)O InChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/b15-9+,16-11-/t14-,17+,18-,19-/m0/s1 (6Z,8S,8aS)-6-[(E,2S,6R)-6-hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol 307.25 21725352 BXGC0023272 n.a C40H42O12 SMGLFASKXOHYCG-NAFLHPAGSA-N CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23[C@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)OC(=O)C InChI=1S/C40H42O12/c1-23(41)47-28-22-38(5,46)40-32(50-35(44)26-18-12-8-13-19-26)29(37(3,4)52-40)30(48-24(2)42)33(51-36(45)27-20-14-9-15-21-27)39(40,6)31(28)49-34(43)25-16-10-7-11-17-25/h7-21,28-33,46H,22H2,1-6H3/t28-,29-,30+,31+,32-,33+,38+,39+,40+/m1/s1 714.27 BXGC0023273 3-O-Beta-D-Quinovopyranosylstrophanthidin C29H42O10 HULMNSIAKWANQO-IPCPLCPTSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22-,23+,24-,25+,26-,27+,28+,29+/m1/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 550.28 44445805 225706 CHEMBL249260 BXGC0023274 (3S)-3alpha-[1-Methyl-2-(beta-D-glucopyranosyloxy)ethenyl]-4abeta,5beta-dimethyl-6alpha-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalene-2-one C21H32O8 LZALOOWTGZEYLC-CNIKGBBLSA-N OC[C@H]1O[C@@H](O/C=C(/[C@@H]2C[C@@]3(C)C(=CC2=O)CC[C@H]([C@@H]3C)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)13-7-21(3)11(2)14(23)5-4-12(21)6-15(13)24/h6,9,11,13-14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/b10-9+/t11-,13-,14+,16+,17+,18-,19+,20+,21+/m0/s1 (3S,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one 412.21 44138802 CHEMBL1811936 BXGC0023275 5-Methoxy-(+)-isolariciresinol C21H26O7 JUJIQKRWLCSYQD-KPHUOKFYSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1cc(OC)c(c(c1)OC)O)O InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m0/s1 (6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol 390.17 21574504 BXGC0023276 3-hydroxy-1,2-dimethoxy-6-methylanthraquinone C17H14O5 SDORPFNPHNOSFS-UHFFFAOYSA-N COc1c2C(=O)c3ccc(cc3C(=O)c2cc(c1OC)O)C InChI=1S/C17H14O5/c1-8-4-5-9-10(6-8)14(19)11-7-12(18)16(21-2)17(22-3)13(11)15(9)20/h4-7,18H,1-3H3 3-hydroxy-1,2-dimethoxy-6-methylanthracene-9,10-dione 298.08 71456085 CHEMBL2208191 BXGC0023277 n.a C43H70O17 RCKVJQIKSTUOAC-JZSCRBHBSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)C[C@]4([C@@H](C3(CO)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@@H]([C@@]3([C@H]4CC(C)(C)CC3)C(=O)OC)O)C)C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C43H70O17/c1-38(2)11-12-43(37(55)56-6)21(13-38)20-7-8-25-39(3)14-22(47)34(42(18-45,19-46)26(39)9-10-40(25,4)41(20,5)15-27(43)48)60-36-33(54)31(52)29(50)24(59-36)17-57-35-32(53)30(51)28(49)23(16-44)58-35/h7,21-36,44-54H,8-19H2,1-6H3/t21-,22-,23+,2 858.46 BXGC0023278 Asparacosin A C27H40O5 YWWQQPDLTAKFSH-ANLDUCOMSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2([C@@H](C1)[C@@H]1CCC3=CC(=O)CC[C@@]3([C@H]1C[C@H]2O)C)C InChI=1S/C27H40O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-23,29-30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1 444.29 11385250 CHEMBL469492 BXGC0023279 4-[(3R,5R)-3,5-Dihydroxy-7-(4-Hydroxyphenyl)Heptyl]Benzene-1,2-Diol C19H24O5 XLTITIJKWVRJMS-IAGOWNOFSA-N O[C@@H](C[C@@H](CCc1ccc(c(c1)O)O)O)CCc1ccc(cc1)O InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/s1 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol 332.16 636849 CHEMBL443638 BXGC0023280 Doryanin C11H9NO3 OZCJIHCANLYTSI-UHFFFAOYSA-N Cn1ccc2c(c1=O)cc1c(c2)OCO1 InChI=1S/C11H9NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h2-5H,6H2,1H3 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-5-one 203.06 12998814 BXGC0023281 heraclenin C16H14O5 CTJZWFCPUDPLME-LLVKDONJSA-N O=c1ccc2c(o1)c(OC[C@H]1OC1(C)C)c1c(c2)cco1 InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1 9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one 286.08 458010 50361379 CHEMBL500034 BXGC0023282 gamma-eudesmol C15H26O WMOPMQRJLLIEJV-IUODEOHRSA-N CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(O)(C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m1/s1 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol 222.2 6432005 CHEMBL477900 BXGC0023283 (13R)-13-hydroxy-1(10),14-ent-halimadien-18-oic acid C20H32O3 LRUXWKFVLKWKRF-KXAOQFNBSA-N C=C[C@@](CC[C@@]1(C)[C@H](C)CC[C@H]2C1=CCC[C@]2(C)C(=O)O)(O)C InChI=1S/C20H32O3/c1-6-18(3,23)12-13-19(4)14(2)9-10-16-15(19)8-7-11-20(16,5)17(21)22/h6,8,14,16,23H,1,7,9-13H2,2-5H3,(H,21,22)/t14-,16+,18+,19+,20+/m1/s1 (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid 320.24 637420 CHEMBL508851 BXGC0023284 Byacangelicin C17H18O7 PKRPFNXROFUNDE-NSHDSACASA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@@H](C(O)(C)C)O InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m0/s1 9-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one 334.11 5315583 BXGC0023285 PURPUROXANTHINE C14H8O4.H3N XLBSEHQQUZRZPS-UHFFFAOYSA-N OC(=O)c1cccc2c1oc1ccccc1c2=O.N InChI=1S/C14H8O4.H3N/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17;/h1-7H,(H,16,17);1H3 azanium;9-oxoxanthene-4-carboxylate 240.04 457803 BXGC0023286 Hopeyhopin C15H14O5 VFKJAXDQCDDPCK-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1C(=O)C1OC1(C)C InChI=1S/C15H14O5/c1-15(2)14(20-15)13(17)9-6-8-4-5-12(16)19-10(8)7-11(9)18-3/h4-7,14H,1-3H3 6-(3,3-dimethyloxirane-2-carbonyl)-7-methoxychromen-2-one 274.08 609122 BXGC0023287 n.a C8H14O3 TWSUWPLPZNCARG-NKWVEPMBSA-N CCC[C@@H]1C[C@H](O)CC(=O)O1 InChI=1S/C8H14O3/c1-2-3-7-4-6(9)5-8(10)11-7/h6-7,9H,2-5H2,1H3/t6-,7+/m0/s1 158.09 130907047 BXGC0023288 Elemene C15H24 OPFTUNCRGUEPRZ-RBSFLKMASA-N C=C[C@]1(C)CC[C@H](C[C@@H]1C(=C)C)C(=C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14-,15-/m1/s1 (1S,2R,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane 204.19 6431152 BXGC0023289 polygalacin D3 C63H102O32 XSAOFMYGGAPKOT-MATWVVGWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)C[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H]([C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@] InChI=1S/C63H102O32/c1-24-45(91-51-44(80)46(29(69)19-84-51)92-55-48(81)62(83,22-66)23-87-55)40(76)43(79)52(88-24)93-47-35(71)28(68)18-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(67)49(59(5,21-65)32(58)10-11-60(33,6)61(25,7)16-34(63)70) [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihy 1370.64 70698263 BXGC0023290 Schizandrer A C30H32O9 OFDWKHIQKPKRKY-HAILEXTNSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@](C2OC(=O)c2ccccc2)(C)O)C)cc(c(c1OC)OC)OC InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28?,30-/m0/s1 536.2 5480968 BXGC0023291 Isocalamendiol C15H26O2 AHNGXHRYFGQWSL-BYNSBNAKSA-N C=C1CC[C@@H]2[C@](C1)(O)[C@@H](CC[C@@]2(C)O)C(C)C InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15+/m0/s1 (1R,4S,4aR,8aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol 238.19 12302240 CHEMBL1165504 BXGC0023292 Gingkolic Acid C22H34O3 YXHVCZZLWZYHSA-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCc1cccc(c1C(=O)O)O InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7- 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid 346.25 5281858 50242188 CHEMBL445177 BXGC0023293 Abrisapogenol A C30H50O3 FNQMKNAFKUCFHU-RODDHYQQSA-N OC[C@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-16-26(3,18-31)17-24(33)27(20,4)14-15-29(19,30)6/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,26-,27+,28-,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 458.38 20055693 BXGC0023294 2-Methylindole-3-carboxaldehyde C10H9NO CYZIVXOEJNAIBS-UHFFFAOYSA-N O=Cc1c(C)[nH]c2c1cccc2 InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3 2-methyl-1H-indole-3-carbaldehyde 159.07 73166 BXGC0023295 n.a C35H60O6 NPJICTMALKLTFW-CRSPMPNESA-N CC[C@@H](C(C)C)CC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35+/m1/s1 576.44 BXGC0023296 Quercetin 3,5,7,3'-tetramethyl ether C19H18O7 KOCIOXYNAFGQMZ-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)O InChI=1S/C19H18O7/c1-22-11-8-14(24-3)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-12(20)13(7-10)23-2/h5-9,20H,1-4H3 2-(4-hydroxy-3-methoxyphenyl)-3,5,7-trimethoxychromen-4-one 358.11 13942543 CHEMBL361803 BXGC0023297 n.a C13H16O5 XMOGEOVHRGIFNH-XRRVDJEJSA-N O[C@@H]1CC(=O)O[C@@H](C1)[C@H]([C@H](c1ccccc1)O)O InChI=1S/C13H16O5/c14-9-6-10(18-11(15)7-9)13(17)12(16)8-4-2-1-3-5-8/h1-5,9-10,12-14,16-17H,6-7H2/t9-,10-,12-,13+/m0/s1 252.1 BXGC0023298 n.a C11H20O10 XSXQXHMPBBNYRD-BPMYFNIRSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)CO[C@H]([C@H]2O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5-,6+,7+,8-,9+,10+,11+/m0/s1 312.11 BXGC0023299 Chrysanthenyl acetate C12H18O2 UASZOTVHPVEMQR-JKIOLJMWSA-N CC(=O)OC1[C@H]2CC=C([C@@H]1C2(C)C)C InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11?/m1/s1 [(1S,5R)-4,6,6-trimethyl-7-bicyclo[3.1.1]hept-3-enyl] acetate 194.13 6431301 BXGC0023300 R-Bisabolol C15H26O RGZSQWQPBWRIAQ-GJZGRUSLSA-N CC(=CCC[C@@]([C@@H]1CCC(=CC1)C)(O)C)C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1 (2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol 222.2 1201551 CHEMBL519167 BXGC0023301 3-Hydroxytanshinone C19H18O4 PTDUBPDLRWKSBQ-ZDUSSCGKSA-N O[C@H]1CCc2c(C1(C)C)ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m0/s1 (7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 310.12 5318350 CHEMBL377478 BXGC0023302 n.a C29H34O6 XQZYJVWVDNVWLO-JQKJIOGHSA-N C=CC(c1c(OC)cc(c2c1O[C@]13C[C@@H]4[C@H](C=C1C2=O)[C@@](C3=O)(CC=C(C)C)OC4(C)C)O)(C)C InChI=1S/C29H34O6/c1-9-26(4,5)22-20(33-8)13-19(30)21-23(31)17-12-16-18-14-29(17,34-24(21)22)25(32)28(16,11-10-15(2)3)35-27(18,6)7/h9-10,12-13,16,18,30H,1,11,14H2,2-8H3/t16-,18+,28+,29+/m0/s1 478.24 BXGC0023303 n.a C38H44O8 NVYMXCXFPJLTOZ-DRALSOHGSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1O[C@@]1(C)CC[C@@H]([C@@H]2C1)C(=C)C)O)C InChI=1S/C38H44O8/c1-18(2)9-10-23-31-27(24-17-36(8,44-31)13-12-22(24)19(3)4)30(40)28-29(39)25-15-21-16-26-35(6,7)46-37(33(21)41,14-11-20(5)34(42)43)38(25,26)45-32(23)28/h9,11,15,21-22,24,26,40H,3,10,12-14,16-17H2,1-2,4-8H3,(H,42,43)/b20-11-/t21-,22-,24+,2 628.3 BXGC0023304 1,3-dihydroxy-6,7-dimethoxyxanthone C15H12O6 LOZIYAQUVDQPDB-UHFFFAOYSA-N COc1cc2oc3cc(O)cc(c3c(=O)c2cc1OC)O InChI=1S/C15H12O6/c1-19-11-5-8-10(6-12(11)20-2)21-13-4-7(16)3-9(17)14(13)15(8)18/h3-6,16-17H,1-2H3 1,3-dihydroxy-6,7-dimethoxyxanthen-9-one 288.06 69866203 CHEMBL3357571 BXGC0023305 Icariside Ii C27H30O10 NGMYNFJANBHLKA-XAPMVYOVSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27+/m1/s1 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 514.18 44587252 50272526 CHEMBL497293 BXGC0023306 Lindestrene C15H18O BZQURGSQMBBPRU-DZGCQCFKSA-N C=C1CC=C[C@]2([C@H]1Cc1c(C2)occ1C)C InChI=1S/C15H18O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h4,6,9,13H,1,5,7-8H2,2-3H3/t13-,15+/m0/s1 (4aS,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran 214.14 12311270 BXGC0023307 n.a C21H18O9 ZSLUWCMFLDGBIM-OAQYLSRUSA-N CCOc1c(C)c2OC(=O)c3c(Oc2c2c1C(=O)O[C@H]2O)c(C=O)c(cc3C)OC InChI=1S/C21H18O9/c1-5-27-15-9(3)16-18(14-13(15)20(24)30-21(14)25)28-17-10(7-22)11(26-4)6-8(2)12(17)19(23)29-16/h6-7,21,25H,5H2,1-4H3/t21-/m1/s1 414.1 BXGC0023308 Cistachlorin C9H13ClO3 HYLRQTWCGVZFFU-IOXKEGPVSA-N ClC1C[C@H]2[C@H]3[C@]1(O)COC3OCC2 InChI=1S/C9H13ClO3/c10-6-3-5-1-2-12-8-7(5)9(6,11)4-13-8/h5-8,11H,1-4H2/t5-,6?,7+,8?,9-/m0/s1 204.06 5315924 BXGC0023309 n.a C36H58O8 JYXYOLLEHMLZDH-RPDVKDJZSA-N OC[C@H]1O[C@H](O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@@H]3[C@H]2[C@@H](C)C[C@@]2([C@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O8/c1-18(2)20-10-15-36(32(41)42)16-19(3)26-21(27(20)36)8-9-24-34(6)14-12-25(33(4,5)23(34)11-13-35(24,26)7)44-31-30(40)29(39)28(38)22(17-37)43-31/h19-31,37-40H,1,8-17H2,2-7H3,(H,41,42)/t19-,20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,31+,34- 618.41 BXGC0023310 Tyr-Ala-Leu-Pro-His-Ala C32H46N8O8 KHUGCVPFJKGJAB-AEVZMIFCSA-N CC(C[C@@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=N[C@H](C(=O)O)C)O)Cc1[nH]cnc1)O)N=C([C@@H](N=C([C@H](Cc1ccc(cc1)O)N)O)C)O)C InChI=1S/C32H46N8O8/c1-17(2)12-25(39-27(42)18(3)36-28(43)23(33)13-20-7-9-22(41)10-8-20)31(46)40-11-5-6-26(40)30(45)38-24(14-21-15-34-16-35-21)29(44)37-19(4)32(47)48/h7-10,15-19,23-26,41H,5-6,11-14,33H2,1-4H3,(H,34,35)(H,36,43)(H,37,44)(H,38,45)(H,39,42)(H (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid 670.34 101993217 BXGC0023311 Isodopharicin D C20H30O4 JBQRSXZPXBXNGX-OUWPKSNJSA-N O[C@H]1C[C@]2(O)C[C@]3([C@@H]1C1(C)CCC(C([C@H]1CC3)(C)C)O)C(=O)C2=C InChI=1S/C20H30O4/c1-11-16(23)19-8-5-13-17(2,3)14(22)6-7-18(13,4)15(19)12(21)9-20(11,24)10-19/h12-15,21-22,24H,1,5-10H2,2-4H3/t12-,13+,14?,15-,18?,19+,20-/m0/s1 334.21 5318552 BXGC0023312 Glyinflanin A C25H28O5 FFPFIAFZJXSGDK-XKZIYDEJSA-N CC(=CCc1cc(ccc1O)/C(=C/C(=O)c1cc(CC=C(C)C)c(cc1O)O)/O)C InChI=1S/C25H28O5/c1-15(2)5-7-17-11-18(9-10-21(17)26)22(27)13-24(29)20-12-19(8-6-16(3)4)23(28)14-25(20)30/h5-6,9-14,26-28,30H,7-8H2,1-4H3/b22-13- (Z)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one 408.19 42607642 BXGC0023313 n.a C19H20O9 CCXXIROIENJKKR-BIIJJZAFSA-N OC[C@@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)c2ccccc2)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H20O9/c20-8-13-16(24)17(25)18(26)19(28-13)27-12-7-10(21)6-11(22)14(12)15(23)9-4-2-1-3-5-9/h1-7,13,16-22,24-26H,8H2/t13-,16+,17-,18-,19+/m0/s1 392.11 BXGC0023314 sinolignan B C33H40O18 PDLSJRZSXQFCFE-APVDPNJASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H]4COC(=O)[C@H]4[C@@H](c4c3cc3OCOc3c4)c3cc(OC)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O18/c1-43-17-3-11(4-18(44-2)23(17)35)21-12-5-15-16(48-10-47-15)6-13(12)30(14-8-45-31(42)22(14)21)51-33-29(41)27(39)25(37)20(50-33)9-46-32-28(40)26(38)24(36)19(7-34)49-32/h3-6,14,19-22,24-30,32-41H,7-10H2,1-2H3/t14-,19+,20+,21+,22+,24+,25+,2 (5R,5aR,8aS,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 724.22 54581699 CHEMBL1778159 BXGC0023315 15-hydroxy-T-muurolol C15H26O2 IOQSQJRNINOLDG-AJNGGQMLSA-N OCC1=C[C@@H]2[C@H](CC1)[C@@](C)(O)CC[C@H]2C(C)C InChI=1S/C15H26O2/c1-10(2)12-6-7-15(3,17)14-5-4-11(9-16)8-13(12)14/h8,10,12-14,16-17H,4-7,9H2,1-3H3/t12-,13-,14-,15-/m0/s1 (1S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 238.19 25195166 BXGC0023316 (2R,3S)-2-(3-Hydroxy-5-Methoxyphenyl)-N-[2-(4-Hydroxyphenyl)Ethyl]-6-[(Z)-3-[2-(4-Hydroxyphenyl)Ethylamino]-3-Oxoprop-1-Enyl]-2,3-Dihydro-1,4-Benzodioxine-3-Carboxamide C35H34N2O8 ABUYVRIWKJMSGL-HYKZEENLSA-N COc1cc(O)cc(c1)[C@H]1Oc2ccc(cc2O[C@@H]1C(=NCCc1ccc(cc1)O)O)/C=C\C(=NCCc1ccc(cc1)O)O InChI=1S/C35H34N2O8/c1-43-29-20-25(19-28(40)21-29)33-34(35(42)37-17-15-23-4-10-27(39)11-5-23)45-31-18-24(6-12-30(31)44-33)7-13-32(41)36-16-14-22-2-8-26(38)9-3-22/h2-13,18-21,33-34,38-40H,14-17H2,1H3,(H,36,41)(H,37,42)/b13-7-/t33-,34+/m1/s1 (2R,3S)-2-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-6-[(Z)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide 610.23 71521887 CHEMBL2337121 BXGC0023317 n.a C30H48O2 NZUNSIQTLLZQIV-RASYHJNMSA-N O=C[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18-23,25H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,25-,27-,28+,29-,30-/m1/s1 (2S)-2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanal 440.37 91587731 BXGC0023318 (14Beta-Hydroxybufa-4,20,22-Trienolide-3Beta-O-{Alpha-L-Rhamnopyranosyl-[(1->4)-Beta-D-Glucopyranosyl]-(1->3)-Alpha-L-Rhamnopyranoside}) C42H62O17 VZARJLMRDRMOAU-FYEZBVCASA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H62O17/c1-18-28(45)30(47)32(49)37(54-18)59-36-34(51)39(55-19(2)35(36)58-38-33(50)31(48)29(46)26(16-43)57-38)56-22-9-12-40(3)21(15-22)6-7-25-24(40)10-13-41(4)23(11-14-42(25,41)52)20-5-8-27(44)53-17-20/h5,8,15,17-19,22-26,28-39,43,45-52H,6-7,9-1 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12, 838.4 202218 CHEMBL2375662 BXGC0023319 (25S)-5alpha-cholestan-3beta,6beta,15alpha,16beta,26-pentol C27H48O5 LOHYQIICSUGJLE-ULEKDTFZSA-N OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)C InChI=1S/C27H48O5/c1-15(14-28)6-5-7-16(2)22-24(31)25(32)23-18-13-21(30)20-12-17(29)8-10-26(20,3)19(18)9-11-27(22,23)4/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+/m0/s1 (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15,16-tetrol 452.35 52931335 BXGC0023320 Bugbanoside F C35H54O10 BMKNOSRJCLLJRG-GXBRNKEOSA-N O[C@H]1[C@@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)C[C@@H](O)[C@]2([C@@]1(C)[C@@H](O)C13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(O)(C)C)C InChI=1S/C35H54O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h9,16-19,21-28,36-41H,8,10-15H2,1-7H3/t16-,17+,18-,19+,21-,22+,23+,24-,25-,26+,27+,28 634.37 101096469 BXGC0023321 Quercetin Dihydrate C15H10O7.H2O OKXFBEYCJRMINR-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O InChI=1S/C15H10O7.H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;/h1-5,16-19,21H;1H2 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hydrate 302.04 16212154 CHEMBL1173475 BXGC0023322 FISETINIDOL-(4A8)-CATECHIN C30H26O11 CVPALQKJIJFGCD-CWIAFBJVSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-3-4-15-24(9-14)40-29(13-2-6-18(33)21(36)8-13)27(39)25(15)26-22(37)11-19(34)16-10-23(38)28(41-30(16)26)12-1-5-17(32)20(35)7-12/h1-9,11,23,25,27-29,31-39H,10H2/t23-,25+,27-,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 562.15 14332862 BXGC0023323 n.a C22H22O10 LFEUICHQZGNOHD-SSCXBUAASA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m0/s1 446.12 5538688 BXGC0023324 3-Formyl-1-Hydroxy-7-Methoxycarbazole C14H11NO3 KVGOXKTZYBQADZ-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(cc1O)C=O InChI=1S/C14H11NO3/c1-18-9-2-3-10-11-4-8(7-16)5-13(17)14(11)15-12(10)6-9/h2-7,15,17H,1H3 1-hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde 241.07 53324960 CHEMBL1689800 BXGC0023325 Crispine C C15H20N4O2 VRUYEFQLMTVERU-UHFFFAOYSA-N COc1cc2c(CCCNC(=N)N)nccc2cc1OC InChI=1S/C15H20N4O2/c1-20-13-8-10-5-7-18-12(4-3-6-19-15(16)17)11(10)9-14(13)21-2/h5,7-9H,3-4,6H2,1-2H3,(H4,16,17,19) 2-[3-(6,7-dimethoxyisoquinolin-1-yl)propyl]guanidine 288.16 10062645 BXGC0023326 heteratisine C22H33NO5 YPSAOPXJHSESSR-SYOLXYPZSA-N CO[C@H]1CC[C@@]2([C@@H]3[C@]41[C@H](N(C2)CC)C([C@H]3O)[C@@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)O)C InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15?,16+,17+,18+,20-,21+,22-/m0/s1 391.24 25084349 BXGC0023327 (Z)-7-hydroxynuciferol C15H22O2 GIBUWLSTZDPUEL-ACAGNQJTSA-N OC/C(=C\CCC(c1ccc(cc1)C)(O)C)/C InChI=1S/C15H22O2/c1-12-6-8-14(9-7-12)15(3,17)10-4-5-13(2)11-16/h5-9,16-17H,4,10-11H2,1-3H3/b13-5- (Z)-2-methyl-6-(4-methylphenyl)hept-2-ene-1,6-diol 234.16 11218565 CHEMBL456729 BXGC0023328 n.a C14H26O8 ZVHXRQYGDOHSKK-RTRKPKKCSA-N OC[C@H]1O[C@@H](OCC[C@]2(O)CC[C@@H](CC2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H26O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h8-13,15-20H,1-7H2/t8-,9-,10-,11+,12-,13-,14-/m1/s1 322.16 BXGC0023329 6-C-Methylquercetin 3,7,3'-trimethyl ether C19H18O7 DHMDSOOMIYBNSO-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)C InChI=1S/C19H18O7/c1-9-12(23-2)8-14-15(16(9)21)17(22)19(25-4)18(26-14)10-5-6-11(20)13(7-10)24-3/h5-8,20-21H,1-4H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6-methylchromen-4-one 358.11 44259693 BXGC0023330 Methylconiferylaldehyde C11H12O3 KNUFNLWDGZQKKJ-ONEGZZNKSA-N O=C/C=C/c1ccc(c(c1)OC)OC InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3/b4-3+ (E)-3-(3,4-dimethoxyphenyl)prop-2-enal 192.08 5375268 CHEMBL465888 BXGC0023331 n.a C24H26O7 YHXWPTCZEWMDBD-SFHVURJKSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)[C@H](C2)O)O InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(10-15(26)22(12)29-5)30-17-9-14(25)13-8-18(27)24(3,4)31-23(13)20(17)21(19)28/h6,9-10,18,25-27H,7-8H2,1-5H3/t18-/m0/s1 426.17 BXGC0023332 n.a C27H46O9 HUSISCNTLUEZCN-JWRMENJJSA-N CC/C=C/C/C=C/C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,21-22,24-29,31-33H,2,5,8,11-20H2,1H3/b4-3+,7-6+,10-9-/t21-,22+,24-,25-,26+,27+/m0/s1 514.31 BXGC0023333 n.a C20H28O6 FYNKIYMILKEXOG-GQXDYWAMSA-N C/C=C(\C(=O)O[C@H]1[C@@]2(C)[C@H](CC[C@@H]([C@@H]2C)O)C[C@@]23[C@@]1(O2)[C@@H](C)C(=O)O3)/C InChI=1S/C20H28O6/c1-6-10(2)15(22)24-17-18(5)11(3)14(21)8-7-13(18)9-19-20(17,26-19)12(4)16(23)25-19/h6,11-14,17,21H,7-9H2,1-5H3/b10-6-/t11-,12-,13+,14-,17-,18+,19-,20+/m0/s1 364.19 102065427 BXGC0023334 2,3,4,5,6-pentamethoxyxanthone C18H18O7 BWKQXFDVRHEEGM-UHFFFAOYSA-N COc1cc2c(c(c1OC)OC)oc1c(c2=O)ccc(c1OC)OC InChI=1S/C18H18O7/c1-20-11-7-6-9-13(19)10-8-12(21-2)17(23-4)18(24-5)15(10)25-14(9)16(11)22-3/h6-8H,1-5H3 2,3,4,5,6-pentamethoxyxanthen-9-one 346.11 12083117 BXGC0023335 potamogetonyde C22H30O4 OPDQOKREXYCJHD-YUMYIRISSA-N O=C[C@]12CCC[C@@]([C@H]2CCC(=C)[C@H]1CCc1cocc1)(C)COC(=O)C InChI=1S/C22H30O4/c1-16-5-8-20-21(3,15-26-17(2)24)10-4-11-22(20,14-23)19(16)7-6-18-9-12-25-13-18/h9,12-14,19-20H,1,4-8,10-11,15H2,2-3H3/t19-,20-,21+,22-/m1/s1 358.21 485584 CHEMBL504334 BXGC0023336 n.a C11H16O2 LMYSRVXSJXALBH-JTQLQIEISA-N CO[C@H]1C=C(C=O)C(C=C1C)(C)C InChI=1S/C11H16O2/c1-8-6-11(2,3)9(7-12)5-10(8)13-4/h5-7,10H,1-4H3/t10-/m0/s1 180.12 BXGC0023337 Deapio platycodin D C52H84O24 HSRNUMSWFBXSND-GYWVATANSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H](C2[C@H]3CC(C)(C)CC2C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H84O24/c1-20-40(73-44-37(65)32(60)26(58)16-69-44)36(64)39(67)45(71-20)74-41-33(61)27(59)17-70-47(41)76-43(68)22-12-48(2,3)11-21-23-7-8-29-49(4)13-25(57)42(75-46-38(66)35(63)34(62)28(15-53)72-46)52(18-54,19-55)30(49)9-10-50(29,5)51(23,6)14-24(5 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S 1092.54 122173237 BXGC0023338 3-methylcarbazole C13H11N PHKYYUQQYARDIU-UHFFFAOYSA-N Cc1ccc2c(c1)c1ccccc1[nH]2 InChI=1S/C13H11N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3 3-methyl-9H-carbazole 181.09 20746 CHEMBL1173768 BXGC0023339 1-Ethyl-4-isobutylbenzene C12H18 FMHWAAZOTFVMKR-UHFFFAOYSA-N CCc1ccc(cc1)CC(C)C InChI=1S/C12H18/c1-4-11-5-7-12(8-6-11)9-10(2)3/h5-8,10H,4,9H2,1-3H3 1-ethyl-4-(2-methylpropyl)benzene 162.14 576929 BXGC0023340 shizukaol D C33H38O9 UEHIWILSQZCXQY-LWKKLXHHSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@H]1COC(=O)C)CO)[C@@H]1[C@H]2C1)C)/C InChI=1S/C33H38O9/c1-12(29(38)40-5)24-26-25-16(14-6-20(14)32(25,4)28(37)27(24)36)8-23-31(3)19-7-15(19)18(11-41-13(2)35)21(31)9-22-17(10-34)30(39)42-33(22,23)26/h14-15,18-21,23,26,28,34,37H,6-11H2,1-5H3/b24-12-/t14-,15-,18-,19-,20-,21+,23+,26+,28+,31+,32+, 578.25 70698151 CHEMBL3810102 BXGC0023341 n.a C24H30O6 UJNYXLCWBDUNMH-LIVPQJGISA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1C2=C(O)C(=O)[C@@]2([C@@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H30O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16+,17-,22-,23+,24+/m0/s1 414.2 BXGC0023342 tamarixol C30H50O2 SEMDMGSTKZEUNY-DSNHVYDHSA-N OC[C@]12CC[C@@H]3C([C@H]2[C@H]([C@@H](C(=C)C1)C)C)CC[C@H]1[C@@]3(C)CCC2[C@]1(C)CC[C@H](C2(C)C)O InChI=1S/C30H50O2/c1-18-16-30(17-31)15-10-22-21(26(30)20(3)19(18)2)8-9-24-28(22,6)13-11-23-27(4,5)25(32)12-14-29(23,24)7/h19-26,31-32H,1,8-17H2,2-7H3/t19-,20+,21?,22-,23?,24+,25-,26-,28+,29+,30+/m1/s1 (3R,6aS,6bR,8aR,11S,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-2,3,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-ol 442.38 195318 BXGC0023343 1,2-dihydrobruceajavanin A C34H50O7 VXQBJZLNZQLKCS-DAMXAWHRSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@@H]1C[C@@H](O[C@@H]1OC(=O)C)[C@@H]1OC1(C)C)(C)CCC(=O)C2(C)C InChI=1S/C34H50O7/c1-18(35)38-27-17-25-30(3,4)26(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,27)9)20-16-22(28-31(5,6)41-28)40-29(20)39-19(2)36/h11,20-22,24-25,27-29H,10,12-17H2,1-9H3/t20-,21-,22+,24+,25-,27+,28-,29-,32-,33+,34-/m0/s1 [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate 570.36 10076750 BXGC0023344 Tubastrindole H C28H26N6O4 MHAYPWZWSGPJAV-YNOBPPCASA-N CN1C(=O)N([C@@]2(C1=O)Cc1c3ccccc3[nH]c1[C@]1([C@H]2c2c[nH]c3c2cccc3)C(=O)N(C(=O)N1C)C)C InChI=1S/C28H26N6O4/c1-31-23(35)27(33(3)25(31)37)13-17-15-9-6-8-12-20(15)30-22(17)28(24(36)32(2)26(38)34(28)4)21(27)18-14-29-19-11-7-5-10-16(18)19/h5-12,14,21,29-30H,13H2,1-4H3/t21-,27-,28+/m0/s1 510.2 102406417 BXGC0023345 6-methoxy-7-methyl-8-oxoguanine C7H9N5O2 DAHAOEBKKGDLMP-UHFFFAOYSA-N COc1nc(=N)[nH]c2c1n(C)c(n2)O InChI=1S/C7H9N5O2/c1-12-3-4(10-7(12)13)9-6(8)11-5(3)14-2/h1-2H3,(H3,8,9,10,11,13) 2-amino-6-methoxy-7-methyl-9H-purin-8-one 195.08 10584006 BXGC0023346 n.a C19H19NO4 TWCBVLWZBWYIRW-ZIAGYGMSSA-N COc1ccc2c(c1O)[C@H]1Cc3c([C@@H](C2)N1C)cc1c(c3)OCO1 InChI=1S/C19H19NO4/c1-20-13-5-10-3-4-15(22-2)19(21)18(10)14(20)6-11-7-16-17(8-12(11)13)24-9-23-16/h3-4,7-8,13-14,21H,5-6,9H2,1-2H3/t13-,14-/m1/s1 325.13 BXGC0023347 n.a C28H34O6 NEYCGDYQBQONFC-XHCLOUEUSA-N CC(=O)O[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)[C@H]([C@@]3(CC2)C)c1ccoc1)C InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20+,21-,23-,25-,26+,27+,28-/m1/s1 466.24 BXGC0023348 Gomisin C C29H32O8 MSHJHBLTCDLVSX-NDVKFJHLSA-N COc1cc2c(c(c1OC)OC)c1c(cc3c(c1OC)OCO3)CC([C@@](C2Oc1ccccc1)(C)O)C InChI=1S/C29H32O8/c1-16-12-17-13-21-25(36-15-35-21)26(33-5)22(17)23-19(14-20(31-3)24(32-4)27(23)34-6)28(29(16,2)30)37-18-10-8-7-9-11-18/h7-11,13-14,16,28,30H,12,15H2,1-6H3/t16?,28?,29-/m1/s1 508.21 5321992 BXGC0023349 Infectocaryone C18H18O4 HAXYQNFQUDHACW-LVJWOEPNSA-N COC(=O)C[C@H]1CC=CC(=O)/C/1=C(/C=C/c1ccccc1)\O InChI=1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/b11-10+,18-16-/t14-/m1/s1 methyl 2-[(1R,6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-oxocyclohex-3-en-1-yl]acetate 298.12 10379922 CHEMBL1223794 BXGC0023350 5-tetradecenol C14H28O ZYTGEAXLNDKCTI-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCO InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h9-10,15H,2-8,11-14H2,1H3/b10-9+ (E)-tetradec-5-en-1-ol 212.21 6431325 BXGC0023351 STELLATOSIDE C C48H76O18 ICJBPRUJVYMYLV-SFGODBEGSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]24[C@@H]3[C@@H]([C@H](C2)OC4=O)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O18/c1-19-28(49)30(51)32(53)39(60-19)64-35-34(55)36(38(56)57)65-41(37(35)66-40-33(54)31(52)29(50)20(2)61-40)63-25-13-14-45(7)23(43(25,3)4)12-15-47(9)24(45)11-10-21-26-27(44(5,6)59)22-18-48(26,42(58)62-22)17-16-46(21,47)8/h19-37,39-41,49-55, 940.5 70694565 CHEMBL2047214 BXGC0023352 Ilekudinoside C C41H66O14 JEUZHXDEBVXESF-SMFLOBOHSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O14/c1-19-9-12-41(36(51)55-35-32(50)30(48)29(47)24(16-42)53-35)14-13-39(5)21(27(41)20(19)2)7-8-26-37(3)15-22(44)33(54-34-31(49)28(46)23(45)17-52-34)38(4,18-43)25(37)10-11-40(26,39)6/h7,19-20,22-35,42-50H,8-18H2,1-6H3/t19-,20+,22-,23+,24-,25 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tet 782.45 21635823 CHEMBL501236 BXGC0023353 n.a C51H45N13O12S6 FPTCMHOCGKKRGQ-WYOWUDGCSA-N CC=C1N=C(O)[C@@H](N=C(O)c2csc(n2)c2cc(O)c(nc2c2csc(n2)[C@@H]2N=C(c3nc([C@@H](N=C(c4nc1sc4)O)C[C@H](O)C(=O)OCc1cccc4c1c(C)c([nH]4)C(=O)SC2)sc3)O)c1scc(n1)C(=N[C@H](C(=N)O)C)O)[C@@H](O)C InChI=1S/C51H45N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-6 1223.16 BXGC0023354 2-Debenzoyl-14beta-benzoyloxy-10-deacetylbaccatin III C29H36O11 SFQBQZGKTFOJJR-IGTIYAGQSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](O)[C@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O InChI=1S/C29H36O11/c1-13-18-20(33)22(34)27(5)16(31)11-17-28(12-38-17,40-14(2)30)21(27)23(35)29(37,26(18,3)4)24(19(13)32)39-25(36)15-9-7-6-8-10-15/h6-10,16-17,19-21,23-24,31-33,35,37H,11-12H2,1-5H3/t16-,17+,19+,20+,21-,23-,24-,27+,28-,29-/m0/s1 560.23 5316395 BXGC0023355 sugikurojin A C20H28O2 NVXMKMSYGAERCC-XUVXKRRUSA-N OC[C@@]1(C)CCC[C@]2([C@H]1C=Cc1c2cc(c(c1)C(C)C)O)C InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h6-7,10-11,13,18,21-22H,5,8-9,12H2,1-4H3/t18-,19+,20+/m0/s1 (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol 300.21 12116652 BXGC0023356 2,5-Octadien-1-ol C8H14O INXWZSVGTHMNEU-FZWLCVONSA-N CC/C=C/C/C=C/CO InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-4,6-7,9H,2,5,8H2,1H3/b4-3+,7-6+ (2E,5E)-octa-2,5-dien-1-ol 126.1 6440743 BXGC0023357 31-Norcyclolaudenol C31H52O OSKBBWPZDJRQMS-TXEQYBBNSA-N CC(=C)C(CCCC(C1CCC2([C@]1(C)CC[C@@]13[C@H]2CCC2[C@]3(C1)CC[C@@H](C2C)O)C)C)C InChI=1S/C31H52O/c1-20(2)21(3)9-8-10-22(4)24-13-15-29(7)27-12-11-25-23(5)26(32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h21-27,32H,1,8-19H2,2-7H3/t21?,22?,23?,24?,25?,26-,27-,28+,29?,30+,31-/m0/s1 440.4 5320202 BXGC0023358 n.a C35H58O9 KCAKQJIYVPOAJA-TYUXRNLQSA-N OC[C@@]12CC[C@@]34[C@H]([C@]2(C)C[C@@H]([C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)O)CC[C@H]1[C@]4(C3)CC[C@@H](C1(C)C)O[C@H]1OC[C@H]([C@H]([C@H]1O)O)O InChI=1S/C35H58O9/c1-29(2)21-7-8-22-31(5)15-19(37)27(32(6)11-9-24(44-32)30(3,4)41)35(31,18-36)14-13-34(22)17-33(21,34)12-10-23(29)43-28-26(40)25(39)20(38)16-42-28/h19-28,36-41H,7-18H2,1-6H3/t19-,20+,21+,22-,23-,24+,25+,26+,27+,28+,31-,32-,33+,34-,35-/m0/s 622.41 636999 BXGC0023359 n.a C48H30O31 LZIFFPLPVBYVMI-RERLFRQASA-N O=C1O[C@@H]2[C@@H](COC(=O)c3c(c4c1cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c4O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1c1c3C(=O)O[C@@H]2[C@@H]2OC(=O)c4c([C@H]2O)c(O)c(c(c4c3c(O)c(c1O)O)O)O)O)O InChI=1S/C48H30O31/c49-10-1-6-15(28(56)24(10)52)16-8(4-13(27(55)30(16)58)75-39-9(43(67)68)3-12(51)26(54)38(39)66)46(71)77-40-14(5-74-44(6)69)76-45(70)7-2-11(50)25(53)29(57)17(7)18-21-19(32(60)36(64)31(18)59)20-22-23(34(62)37(65)33(20)61)35(63)41(78-48(22) 1102.08 BXGC0023360 n.a C16H16O7 YZMBEUQMDLBCDY-MEDUHNTESA-N COC(=O)[C@@]1(O)[C@@H](O)CCc2c1c(=O)c1c(o2)cc(cc1O)C InChI=1S/C16H16O7/c1-7-5-8(17)12-10(6-7)23-9-3-4-11(18)16(21,15(20)22-2)13(9)14(12)19/h5-6,11,17-18,21H,3-4H2,1-2H3/t11-,16+/m0/s1 320.09 BXGC0023361 n.a C30H48O4 DHMLPKGHJPHKMC-TXBPDEMQSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-18-9-12-26(3)15-16-30(25(33)34)20(24(26)19(18)2)7-8-22-27(4)13-11-23(32)28(5,17-31)21(27)10-14-29(22,30)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26-,27+,28+,29-,30-/m1/s1 472.36 BXGC0023362 Fukinolic Acid C20H18O11 ACYXDIZTQDLTCB-UVIKLTKHSA-N O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+/t17-,20-/m1/s1 (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid 434.08 6441059 CHEMBL487192 BXGC0023363 Saprirearine C20H24O2 DLCPEPBEODTUSV-UHFFFAOYSA-N CC(=C)C1CCc2c3C1(O)C(=O)C(=Cc3ccc2C)C(C)C InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3 9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one 296.18 11022845 BXGC0023364 Saucerneol F C30H32O8 XYQJFJKRYAIFAO-OAXIEFTGSA-N COc1cc(ccc1O[C@@H]([C@H](c1ccc2c(c1)OCO2)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C30H32O8/c1-16-17(2)30(21-6-9-23-27(13-21)36-15-34-23)38-29(16)20-7-10-24(25(12-20)32-4)37-18(3)28(31)19-5-8-22-26(11-19)35-14-33-22/h5-13,16-18,28-31H,14-15H2,1-4H3/t16-,17-,18-,28-,29+,30+/m1/s1 (1S,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol 520.21 44580016 CHEMBL519080 BXGC0023365 n.a C21H22O9 XQWFHGOIUZFQPJ-NCLODGLDSA-N OC[C@@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C\c2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3-/t17-,18+,19+,20-,21+/m0/s1 418.13 BXGC0023366 n.a C24H30O9 HMNKPIJMXBZMJF-QNFNGDBPSA-N COC(=O)C[C@H]([C@@]1(C)CC(=O)[C@@H]([C@@]2([C@@H]1CC[C@@]1([C@@]32O[C@H]3C(=O)O[C@H]1c1cocc1)C)C)O)O InChI=1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14-,15-,17+,18+,19+,21+,22+,23+,24+/m1/s1 462.19 BXGC0023367 n.a C47H74O18 KQSFNXMDCOFFGW-OUFZWZSTSA-N OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-2 926.49 BXGC0023368 Penta-2,4-dienoic acid C5H6O2 SDVVLIIVFBKBMG-ONEGZZNKSA-N C=C/C=C/C(=O)O InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+ (2E)-penta-2,4-dienoic acid 98.04 642034 BXGC0023369 n.a C20H32O2 DMAYHYDGHPCXIT-UUVKMAFLSA-N O=C/C=C(/CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)CO)\C InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,13,17-18,22H,2,5-9,11-12,14H2,1,3-4H3/b15-10+/t17-,18+,19+,20+/m0/s1 304.24 BXGC0023370 n.a C22H32O13 AZWYALFKHJLDEH-UVBBDWRISA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@@H]1O[C@@H](OC/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H32O13/c1-30-12-6-11(7-13(31-2)15(12)24)4-3-5-32-20-18(27)17(26)16(25)14(35-20)8-33-21-19(28)22(29,9-23)10-34-21/h3-4,6-7,14,16-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,16+,17-,18-,19-,20+,21+,22+/m0/s1 504.18 BXGC0023371 d-Ephedrine C10H15NO KWGRBVOPPLSCSI-PSASIEDQSA-N CN[C@@H]([C@H](c1ccccc1)O)C InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m1/s1 (1S,2R)-2-(methylamino)-1-phenylpropan-1-ol 165.12 9457 CHEMBL2110656 BXGC0023372 LEUCASPEROSIDE A C38H60O17 IJHQXIGMGPMLPO-GIDJEDNVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC(=O)C2=C[C@@](CC[C@H]32)(C)C=C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C38H60O17/c1-6-37(4)9-7-17-16(12-37)18(41)11-22-36(2,3)23(8-10-38(17,22)5)54-35-32(29(47)25(43)20(14-40)52-35)55-34-31(49)28(46)26(44)21(53-34)15-50-33-30(48)27(45)24(42)19(13-39)51-33/h6,12,17,19-35,39-40,42-49H,1,7-11,13-15H2,2-5H3/t17-,19+,20+ (2S,4aS,4bR,7R,10aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6 788.38 11844112 CHEMBL501265 BXGC0023373 Carvenone oxide C10H16O2 ROVXCLHKSQINCN-HGNGGELXSA-N O=C1[C@@H](C)CC[C@@]2([C@H]1O2)C(C)C InChI=1S/C10H16O2/c1-6(2)10-5-4-7(3)8(11)9(10)12-10/h6-7,9H,4-5H2,1-3H3/t7-,9-,10-/m0/s1 (1R,3S,6S)-3-methyl-6-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one 168.12 6430794 BXGC0023374 n.a C12H20O2S4 ZAZVWEDJVOFUSP-DHBBCTFTSA-N C=CCSS[C@@H]1[C@H](C)[C@@H]([C@@H]([S@@]1=O)[S@@](=O)C=CC)C InChI=1S/C12H20O2S4/c1-5-7-15-16-11-9(3)10(4)12(18(11)14)17(13)8-6-2/h5-6,8-12H,1,7H2,2-4H3/t9-,10+,11+,12-,17+,18-/m1/s1 324.03 BXGC0023375 Verlotorin C15H20O4 IXRHWRRLTANMPL-WCGRPHAJSA-N OO[C@@H]1CC/C(=C\[C@@H]2[C@@H](CCC1=C)C(=C)C(=O)O2)/C InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8-/t12-,13+,14+/m0/s1 (3aS,7R,10Z,11aR)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one 264.14 101316838 BXGC0023376 n.a C15H26O AYXPYQRXGNDJFU-FSTWUICMSA-N C[C@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11+,12+,13+,15+/m0/s1 222.2 BXGC0023377 Methyl 2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxyphenyl]acetate C15H20O7 YEKSIXXVRSTZLX-VIPIRZDLSA-N COC(=O)Cc1ccc(cc1)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H20O7/c1-8-12(17)13(18)14(19)15(21-8)22-10-5-3-9(4-6-10)7-11(16)20-2/h3-6,8,12-15,17-19H,7H2,1-2H3/t8-,12-,13+,14-,15-/m1/s1 methyl 2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetate 312.12 11220666 BXGC0023378 n.a C48H82O19 DSICZZZMMRNDJI-SQVPJHGUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)C[C@@H](O)[C@@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(65-43)20-62-41-37(59)34(56)31(53)25(18-49)63-41)22-11-14-47(7)30(22)23(51)16-29-45(5)17-24(52)40(44(3,4)28(45)12-15-46(29,47)6)66-42-38(60)35(57)32(54)26(19-50)64-42/h10,22-43,49-61H,9,11- 962.55 BXGC0023379 n.a C18H23NO3 RDXIEGVPUDECJS-KSSFIOAISA-N CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCc1c3cc(O)cc1OC InChI=1S/C18H23NO3/c1-21-14-4-3-12-5-7-19-8-6-15-16(18(12,19)11-14)9-13(20)10-17(15)22-2/h3,9-10,14,20H,4-8,11H2,1-2H3/t14-,18-/m0/s1 301.17 BXGC0023380 Calyxin K C35H34O8 JHPJOKVLYIDVMB-DXOCUVQASA-N COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)O)[C@@H]1C[C@H](CCc2ccc(cc2)O)O[C@@H](C1)c1ccc(cc1)O InChI=1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23-,27+,30+,31?/m1/s1 7-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-5-methoxy-2,3-dihydrochromen-4-one 582.23 10348279 CHEMBL455334 BXGC0023381 2-nonyl-4-hydroxyquinoline C18H25NO KKRXDNYRUZGPFM-UHFFFAOYSA-N CCCCCCCCCc1cc(=O)c2c([nH]1)cccc2 InChI=1S/C18H25NO/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19-15/h9-10,12-14H,2-8,11H2,1H3,(H,19,20) 2-nonyl-1H-quinolin-4-one 271.19 9856730 NNQ CHEMBL2270128 BXGC0023382 7,22-Ergostadienol C28H46O QOXPZVASXWSKKU-BQYQJAHWSA-N OC1CCC2(C(C1)CC=C1C2CCC2(C1CCC2C(/C=C/C(C(C)C)C)C)C)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+ 17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 398.35 5319548 BXGC0023383 clarkeanidine C19H21NO4 VHMQRLIBVWAVSO-AWEZNQCLSA-N COc1ccc2c(c1O)CN1[C@@H](C2)c2c(CC1)ccc(c2O)OC InChI=1S/C19H21NO4/c1-23-15-6-4-12-9-14-17-11(3-5-16(24-2)19(17)22)7-8-20(14)10-13(12)18(15)21/h3-6,14,21-22H,7-10H2,1-2H3/t14-/m0/s1 (13aS)-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,9-diol 327.15 127376 BXGC0023384 n.a C43H72O17 FBEWTHDOGCNFAL-GVIPMPLTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H](C2(CO)CO)CC[C@@]2([C@@H]3CC[C@@H]3[C@]2(C)C[C@@H]([C@@]2([C@@H]3CC(C)(C)CC2)C(=O)OC)O)C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C43H72O17/c1-38(2)11-12-43(37(55)56-6)21(13-38)20-7-8-25-39(3)14-22(48)34(42(18-46,19-47)26(39)9-10-40(25,4)41(20,5)15-27(43)49)60-36-32(54)30(52)33(24(17-45)58-36)59-35-31(53)29(51)28(50)23(16-44)57-35/h20-36,44-54H,7-19H2,1-6H3/t20-,21+,22-,23+ 860.48 BXGC0023385 CJ-24043 C6H10OS2 JDLKFOPOAOFWQN-VIFPVBQESA-N C=CCS[S@](=O)CC=C InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2/t9-/m0/s1 3-[(S)-prop-2-enylsulfinyl]sulfanylprop-1-ene 162.02 51380898 BXGC0023386 Latifolionol C20H26O3 BGGBSFZCYNVPCC-APXLUKDGSA-N C[C@H]1COc2c1cc1C=C[C@@H]3[C@](Cc1c2O)(O)CCCC3(C)C InChI=1S/C20H26O3/c1-12-11-23-18-14(12)9-13-5-6-16-19(2,3)7-4-8-20(16,22)10-15(13)17(18)21/h5-6,9,12,16,21-22H,4,7-8,10-11H2,1-3H3/t12-,16-,20-/m0/s1 314.19 51347013 BXGC0023387 platyphylloside C25H32O9 PVPDIJGSCANSAG-JSFAVJLPSA-N OC[C@H]1O[C@@H](O[C@H](CC(=O)CCc2ccc(cc2)O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,20-28,30-32H,5-6,11-14H2/t20-,21+,22+,23-,24+,25+/m0/s1 (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one 476.2 9826264 CHEMBL228449 BXGC0023388 palmitic acid C15H30OS LGOPTUPXVVNJFH-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)S InChI=1S/C15H30OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) pentadecanethioic S-acid 258.2 18413781 BXGC0023389 n.a C24H29NO11 KKLONPANWKAOPP-NOGJBKEZSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C=Cc1c[n+](CC)cc(c1)C(=O)O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H29NO11/c1-3-14-15(6-5-12-7-13(21(30)31)9-25(4-2)8-12)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3,5-9,11,14-15,17-20,23-24,26-29H,1,4,10H2,2H3,(H-,30,31,32,33)/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1 507.17 BXGC0023390 (+)-Viniferol E C56H44O13 DPXIUIZIRAPRIE-GZMZIIIJSA-N Oc1cc([C@H]2[C@H](O[C@H]([C@@H]2c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2ccc(cc2)O)c2ccc(cc2)O)c2c(c1)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)51-52(56(30-7-15-36(60)16-8-30)69-55(51)29-5-13-35(59)14-6-29)44-24-42(66)26-46-50(44)48(32-19-39(63)22-40(64)20-32)54(68-46)28-3-11-34(58)12-4-28/h1-2 5-[(2S,3S)-4-[(2S,3S,4S,5R)-4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 924.28 101725651 BXGC0023391 Dihydrochelerythrine C21H19NO4 ALZAZMCIBRHMFF-UHFFFAOYSA-N COc1c(OC)ccc2c1CN(C)c1c2ccc2c1cc1OCOc1c2 InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3 1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 349.13 485077 CHEMBL400359 BXGC0023392 Bis(3-phenylacryloyl)methane C19H16O2 UXLWOYFDJVFCBR-PHEQNACWSA-N O=C(CC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1 InChI=1S/C19H16O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-14H,15H2/b13-11+,14-12+ (1E,6E)-1,7-diphenylhepta-1,6-diene-3,5-dione 276.12 5469422 CHEMBL102914 BXGC0023393 n.a C27H44O9 GHCGVFIICXLSSM-GVMDTIHJSA-N O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2([C@@H]([C@@H]1O)O)C)CC[C@]1([C@@]3(O)CC[C@@H]1[C@]([C@H](C[C@H](C(O)(C)C)O)O)(O)C)C InChI=1S/C27H44O9/c1-23(2,34)19(30)12-20(31)26(5,35)18-7-9-27(36)14-10-16(28)15-11-17(29)21(32)22(33)25(15,4)13(14)6-8-24(18,27)3/h10,13,15,17-22,29-36H,6-9,11-12H2,1-5H3/t13-,15-,17+,18-,19+,20-,21+,22+,24+,25+,26+,27+/m0/s1 512.3 BXGC0023394 n.a C30H32O19 NTHFGJOIFSTXSI-ADXAMWANSA-N OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C30H32O19/c1-9-20(38)23(41)25(43)29(45-9)49-28-24(42)21(39)16(8-44-18(37)7-17(35)36)47-30(28)48-27-22(40)19-14(34)5-11(31)6-15(19)46-26(27)10-2-3-12(32)13(33)4-10/h2-6,9,16,20-21,23-25,28-34,38-39,41-43H,7-8H2,1H3,(H,35,36)/t9-,16-,20-,21-,23+,24 696.15 BXGC0023395 Sarcocrassocolide A C22H30O6 CVGWYDBQFQBYKB-VNVUOZPZSA-N CC(=O)O[C@H]1/C(=C/CCC(=C)[C@@H]2O[C@]([C@H](C[C@H]3[C@H]1OC(=O)C3=C)O)(C)CC2)/C InChI=1S/C22H30O6/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(25)27-20)11-18(24)22(5)10-9-17(12)28-22/h8,16-20,24H,1,3,6-7,9-11H2,2,4-5H3/b13-8+/t16-,17-,18+,19+,20-,22-/m1/s1 390.2 70691856 CHEMBL2021474 BXGC0023396 n.a C20H32O4 KPNOVUFTQDKPIM-GWMHBNKLSA-N OC(=O)C[C@@H](CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCC[C@@]2(C)C(=O)O)C InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h8,13-15H,5-7,9-12H2,1-4H3,(H,21,22)(H,23,24)/t13-,14+,15-,19-,20-/m1/s1 336.23 BXGC0023397 Lamiophlomioside A C36H48O19 UMADJYFWGWTKSA-ONPZMMOJSA-N COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3OCC([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-21(39)23(13-19)48-3)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)22(12-18)47-2/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+/t1 [(2R,3R,4R,5R,6R)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.28 11972393 BXGC0023398 14-epi-Neovibsanin G C25H34O4 FJVYVOXCOKDRON-WVYBGUQKSA-N CC(=O)C[C@@H]1OCC2=C1[C@H](/C=C/OC(=O)C=C(C)C)[C@@]1(C[C@H]2[C@H](CC1)C(=C)C)C InChI=1S/C25H34O4/c1-15(2)11-23(27)28-10-8-21-24-20(14-29-22(24)12-17(5)26)19-13-25(21,6)9-7-18(19)16(3)4/h8,10-11,18-19,21-22H,3,7,9,12-14H2,1-2,4-6H3/b10-8+/t18-,19+,21+,22+,25+/m1/s1 398.25 11188728 BXGC0023399 ximenynic acid C18H30O2 VENIIVIRETXKSV-BQYQJAHWSA-N CCCCCC/C=C/C#CCCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+ (E)-octadec-11-en-9-ynoic acid 278.22 5312688 CHEMBL1967321 BXGC0023400 n.a C15H26O2 ISRFSZGYYMTFME-AYRXBEOTSA-N C=C[C@](CC[C@H]1[C@@]2(C)CC[C@@H](C1(C)C)O2)(O)C InChI=1S/C15H26O2/c1-6-14(4,16)9-7-11-13(2,3)12-8-10-15(11,5)17-12/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12+,14-,15-/m1/s1 238.19 BXGC0023401 7-(4-Hydroxy-3-Methoxy-Phenyl)-1-Phenyl-Hept-4-En-3-One C20H22O3 NOHMOWQGVDSLNY-UXBLZVDNSA-N COc1cc(CC/C=C/C(=O)CCc2ccccc2)ccc1O InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)9-5-6-10-18(21)13-11-16-7-3-2-4-8-16/h2-4,6-8,10,12,14-15,22H,5,9,11,13H2,1H3/b10-6+ (E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one 310.16 5318278 CHEMBL594765 BXGC0023402 Leachianol G C28H24O7 PRITZUOAMIVROM-XEZODYMFSA-N Oc1ccc(cc1)[C@@H]([C@H]1c2cc(O)cc(c2[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)O)O InChI=1S/C28H24O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)27(22-12-21(33)13-23(34)26(22)24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27-35H/t24-,25-,27-,28-/m0/s1 (1R,2S,3R)-2-(3,5-dihydroxyphenyl)-1-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol 472.15 60151313 BXGC0023403 n.a C20H32O4 LQOQUVKDAZZZJV-JCRWAUQASA-N OC(=O)C[C@@H](CC[C@H]1C(=CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C)C InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h7,13,15-16H,5-6,8-12H2,1-4H3,(H,21,22)(H,23,24)/t13-,15+,16-,19-,20-/m1/s1 336.23 BXGC0023404 RES 1149-2 C23H30O5 DPTZOOXIEWHODB-XLDMSTKGSA-N C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O InChI=1S/C23H30O5/c1-5-6-7-8-9-11-18(24)28-17-14-16-15-27-20(25)23(16,26)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,26H,10,12-13,15H2,1-4H3/b6-5+,8-7+,11-9+/t17-,19+,22+,23+/m1/s1 [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate 386.21 10407821 CHEMBL1078730 BXGC0023405 (R)-2-methoxycyclohexanone C7H12O2 JYJURPHZXCLFDX-SSDOTTSWSA-N CO[C@@H]1CCCCC1=O InChI=1S/C7H12O2/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3/t7-/m1/s1 (2R)-2-methoxycyclohexan-1-one 128.08 6951549 BXGC0023406 (S)-N-Methylcoclaurine C18H21NO3 BOKVLBSSPUTWLV-INIZCTEOSA-N COc1cc2CCN([C@H](c2cc1O)Cc1ccc(cc1)O)C InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1 (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 299.15 440584 CHEMBL513109 BXGC0023407 (S)-N-Methylcoclaurine C18H21NO3 BOKVLBSSPUTWLV-INIZCTEOSA-O COc1cc2CC[NH+]([C@H](c2cc1O)Cc1ccc(cc1)O)C InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol 300.16 6971065 BXGC0023408 Borassoside A C45H72O16 CLBAIZZJADAEOT-XGPKAQNGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-37(53)34(50)39(29(17-46)58-42)60-41-36(52)33(49)38(22(4)56-41)59-40-35(51)32(48)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 16204068 BXGC0023409 n.a C40H77NO10 CDRUYXCOLRASFI-LDIHZWHXSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@@H](CCCCCCC=CCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C40H77NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)35(45)31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)41-39(49)33(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,31-38,40,42-48H,3-12,14,16-30H2,1-2H3,(H,41,49)/t31-,32+,33+,34+,35-,36+,37-,38+ (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-en-2-yl]-2-hydroxyhexadecanamide 731.55 90862033 BXGC0023410 n.a C45H59N7O10 KCAKUFQSCADGHZ-CIUTUIRZSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CCCCN=C([C@@H](N=C([C@@H](N(C(=O)[C@H](N=C1O)CCc1ccc(cc1)O)C)C)O)Cc1ccccc1)O)N=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)O)C InChI=1S/C45H59N7O10/c1-5-27(2)38-42(58)47-35(23-18-29-14-19-32(53)20-15-29)43(59)52(4)28(3)39(55)48-36(25-30-11-7-6-8-12-30)40(56)46-24-10-9-13-34(41(57)51-38)49-45(62)50-37(44(60)61)26-31-16-21-33(54)22-17-31/h6-8,11-12,14-17,19-22,27-28,34-38,53-54H,5, (2S)-2-[[(3S,6S,9R,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid 857.43 10629412 BXGC0023411 Sinulariol C C20H32O2 JLLBBBITYJIESU-OPFQSLALSA-N OC/C/1=C\CC/C(=C/C=C(\CC[C@]2([C@H](CC1)O2)C)/C(C)C)/C InChI=1S/C20H32O2/c1-15(2)18-10-8-16(3)6-5-7-17(14-21)9-11-19-20(4,22-19)13-12-18/h7-8,10,15,19,21H,5-6,9,11-14H2,1-4H3/b16-8+,17-7-,18-10+/t19-,20-/m0/s1 [(1S,4Z,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-4-yl]methanol 304.24 53495361 BXGC0023412 Glycosmisindole C18H23NO2 KYRRXOVGYOKMQX-UHFFFAOYSA-N OCC(=CCc1c[nH]c2c1cccc2CC=C(C)C)CO InChI=1S/C18H23NO2/c1-13(2)6-8-15-4-3-5-17-16(10-19-18(15)17)9-7-14(11-20)12-21/h3-7,10,19-21H,8-9,11-12H2,1-2H3 2-[2-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]ethylidene]propane-1,3-diol 285.17 102442725 BXGC0023413 (4S)-6beta-Hydroxy-4beta,9aalpha-dimethoxy-3,4abeta,5beta-trimethyl-4a,5,6,7,8,8abeta,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one C17H26O5 JCGMJARSAZGXHM-LYPRXNHISA-N CO[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O InChI=1S/C17H26O5/c1-9-13-14(20-4)16(3)10(2)12(18)7-6-11(16)8-17(13,21-5)22-15(9)19/h10-12,14,18H,6-8H2,1-5H3/t10-,11+,12-,14+,16+,17+/m0/s1 (4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one 310.18 10018278 BXGC0023414 torvoside K C39H64O13 DRLHUZGVDNWMNU-ZGIVRYFZSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)OC[C@@H](C[C@@H]2O)C)C)C InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16-,17+,18+,19-,20+,21-,22+,23+,24-, 740.43 11018078 CHEMBL502467 BXGC0023415 (E)-Pent-3-Enenitrile C5H7N UVKXJAUUKPDDNW-NSCUHMNNSA-N C/C=C/CC#N InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2+ (E)-pent-3-enenitrile 81.06 5324707 CHEMBL1322495 BXGC0023416 erypoegin F C21H20O5 GBYUYYCUGKCGMM-UHFFFAOYSA-N O=Cc1c(oc2c1ccc(c2CC=C(C)C)OC)c1ccc(cc1O)O InChI=1S/C21H20O5/c1-12(2)4-6-16-19(25-3)9-8-14-17(11-22)21(26-20(14)16)15-7-5-13(23)10-18(15)24/h4-5,7-11,23-24H,6H2,1-3H3 2-(2,4-dihydroxyphenyl)-6-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde 352.13 637289 CHEMBL1096946 BXGC0023417 Isocantleyine C11H13NO3 MJGLQDXKEOEIFB-WKEGUHRASA-N COC(=O)c1cncc2c1C[C@@H]([C@H]2C)O InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10-/m0/s1 methyl (6S,7S)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate 207.09 10584445 BXGC0023418 20-O-(decanoyl)ingenol C30H46O6 ZNSZMBGAKDLHFK-AWOIRFTESA-N CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C InChI=1S/C30H46O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h15-16,19,21-22,24-26,32-33,35H,6-14,17H2,1-5H3/t19-,21+,22-,24+,25+,26-,29+,30-/m1/s1 502.33 44575955 CHEMBL485848 BXGC0023419 7-Acetylrinderine C17H27NO6 RKDOFSJTBIDAHX-MVQRFQBOSA-N CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15-,17+/m1/s1 [(7S,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 341.18 185847 BXGC0023420 N-Debenzoyl-N-butanoyl-10-deacetylpaclitaxel C42H51NO13 WIEAOVPVSUSLBQ-HGCJJMROSA-N CCCC(=NC([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O InChI=1S/C42H51NO13/c1-7-14-29(46)43-31(24-15-10-8-11-16-24)33(48)38(51)54-26-20-42(52)36(55-37(50)25-17-12-9-13-18-25)34-40(6,35(49)32(47)30(22(26)2)39(42,4)5)27(45)19-28-41(34,21-53-28)56-23(3)44/h8-13,15-18,26-28,31-34,36,45,47-48,52H,7,14,19-21H2,1-6H 777.34 5316396 BXGC0023421 toosendanin C30H38O11 NAHTXVIXCMUDLF-SLWGVJJJSA-N CC(=O)O[C@H]1C(=O)[C@@H]2[C@@]34CO[C@H](C([C@@H]4C[C@H]([C@]2([C@@]24[C@]1(C)[C@@H](C[C@H]4O2)c1ccoc1)C)O)([C@@H](C[C@@H]3O)OC(=O)C)C)O InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26?,27+,28+,29+,3 574.24 115060 BXGC0023422 11Beta,13-Dihydrocarpesiolin C15H22O4 LWZYMGJOEZRREO-WGOPJJQISA-N C[C@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7-10,12-13,17H,4-6H2,1-3H3/t7-,8-,9+,10+,12-,13+,15+/m1/s1 (1R,3aS,5R,5aS,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione 266.15 54671717 CHEMBL1911135 BXGC0023423 Cyclo(Gly-Gly-Leu-Leu-Leu-Pro-Pro-Phe-) C41H62N8O8 YXKOCURCFHLHSM-FSJACQRISA-N OC1=NCC(=N[C@@H](CC(C)C)C(=N[C@@H](CC(C)C)C(=N[C@@H](CC(C)C)C(=O)N2[C@H](C(=O)N3[C@H](C(=N[C@H](C(=NC1)O)Cc1ccccc1)O)CCC3)CCC2)O)O)O InChI=1S/C41H62N8O8/c1-24(2)18-28-37(53)45-29(19-25(3)4)38(54)47-31(20-26(5)6)40(56)49-17-11-15-33(49)41(57)48-16-10-14-32(48)39(55)46-30(21-27-12-8-7-9-13-27)36(52)43-22-34(50)42-23-35(51)44-28/h7-9,12-13,24-26,28-33H,10-11,14-23H2,1-6H3,(H,42,50)(H,43,5 794.47 11029140 BXGC0023424 n.a C17H18N4O3 IJOMOOCLEPIMNQ-ZDUSSCGKSA-N CCC=C1N=C(O)[C@@H](n2c1nc1ccccc1c2=O)CCC(=N)O InChI=1S/C17H18N4O3/c1-2-5-12-15-19-11-7-4-3-6-10(11)17(24)21(15)13(16(23)20-12)8-9-14(18)22/h3-7,13H,2,8-9H2,1H3,(H2,18,22)(H,20,23)/t13-/m0/s1 326.14 BXGC0023425 n.a C22H24O7 ISBKEYQPAWAMRF-MWRFHTASSA-N COc1cc(cc2c1OCO2)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3/t11-,12-,19-,20+/m1/s1 400.15 BXGC0023426 sennoside C C42H40O19 ZFWOUNNKSHIAFK-MIIKWYNKSA-N OCc1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H, (9R)-4-hydroxy-9-[(9S)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid 848.22 46173830 BXGC0023427 munetone C26H24O5 JANOATQYNVFIDV-UHFFFAOYSA-N COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC(C=C1)(C)C)(C)C InChI=1S/C26H24O5/c1-25(2)10-8-15-12-18-22(13-21(15)31-25)29-14-19(23(18)27)16-6-7-20-17(24(16)28-5)9-11-26(3,4)30-20/h6-14H,1-5H3 7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 416.16 12312999 CHEMBL463492 BXGC0023428 2-[2,3-Dihydroxy-5-[[[2-O,3-O-[[(aS)-4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl]dicarbonyl]-alpha-D-glucopyranosyl]oxy]carbonyl]phenoxy]-3,4,5-trihydroxybenzoyl 2-O,3-O:4-O,6-O-bis[[4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl]dicarbonyl]-al C68H48O44 YMQLMYQPBBNDGR-CMZHIDETSA-N OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@H]3[C@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)cc(O)c(c4O)O)O)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O) InChI=1S/C68H48O44/c69-10-29-45(86)55-57(109-64(99)17-7-25(75)42(83)50(91)35(17)33-15(62(97)107-55)5-23(73)40(81)48(33)89)67(104-29)111-59(94)12-1-20(70)37(78)28(2-12)103-53-19(9-27(77)44(85)52(53)93)66(101)112-68-58-56(108-63(98)16-6-24(74)41(82)49(90)34 1568.15 16138866 BXGC0023429 n.a C20H20O6 ZDDSHWOLTYMTJG-ZBJVWZGCSA-N CC[C@H](C(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1)C InChI=1S/C20H20O6/c1-3-11(2)20(24)26-19-17(23)16-14(22)9-13(21)10-15(16)25-18(19)12-7-5-4-6-8-12/h4-11,18-19,21-22H,3H2,1-2H3/t11-,18-,19+/m1/s1 356.13 BXGC0023430 n.a C30H44O8 QPZMHMQJFSIUJO-VXIUJWIJSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)[C@H](O)C[C@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O8/c1-16-26(33)22(35-4)13-25(37-16)38-18-5-8-28(2)20(12-18)21(31)14-30-10-6-19(17-11-24(32)36-15-17)29(3,27(30)34)9-7-23(28)30/h11,16,18-23,25-26,31,33H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21-,22-,23-,25+,26+,28+,29-,30+/m1/s1 532.3 BXGC0023431 (4S,8S)-8,9-Dihydroxy-p-mentha-1(6)-ene-2-one C10H16O3 AOKPDATZUBLDMG-WCBMZHEXSA-N OC[C@]([C@H]1CC=C(C(=O)C1)C)(O)C InChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3/t8-,10+/m0/s1 (5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methylcyclohex-2-en-1-one 184.11 10877793 BXGC0023432 2beta,15alpha-Dihydroxykaura-16-ene C20H32O2 LWHOLPPVYKATGS-YUPDMNDNSA-N O[C@@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3C[C@@]1(CC2)[C@@H](O)C3=C InChI=1S/C20H32O2/c1-12-13-5-6-16-19(4)11-14(21)10-18(2,3)15(19)7-8-20(16,9-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17+,19-,20-/m1/s1 304.24 132488068 CHEMBL4080814 BXGC0023433 J3.570.538D C22H18O10 WOOVZFPAOYYLSV-UHFFFAOYSA-N COc1cc2cc(c(=O)oc2c(c1O)OC)c1cc2cc(OC)c(c(c2oc1=O)OC)O InChI=1S/C22H18O10/c1-27-13-7-9-5-11(21(25)31-17(9)19(29-3)15(13)23)12-6-10-8-14(28-2)16(24)20(30-4)18(10)32-22(12)26/h5-8,23-24H,1-4H3 442.09 132579823 BXGC0023434 Osthenol-7-O-beta-D-gentiobioside C26H34O13 LCNBLLDTRINYAW-NXEOTYAVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc4c(c3CC=C(C)C)oc(=O)cc4)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O13/c1-11(2)3-6-13-14(7-4-12-5-8-17(28)39-24(12)13)36-26-23(34)21(32)19(30)16(38-26)10-35-25-22(33)20(31)18(29)15(9-27)37-25/h3-5,7-8,15-16,18-23,25-27,29-34H,6,9-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one 554.2 46173917 BXGC0023435 n.a C15H22O3 RZNATETXOLMHBQ-DGFDXLHMSA-N CC1=C2C[C@H]3[C@@H](C)CC[C@H]([C@@]3(C[C@@H]2OC1=O)C)O InChI=1S/C15H22O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h8,11-13,16H,4-7H2,1-3H3/t8-,11-,12-,13+,15+/m0/s1 250.16 BXGC0023436 Juniperoside C18H26O9 SGVIOKXMBPTKTD-BJKOHBGFSA-N OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H26O9/c1-23-11-7-10(8-12(24-2)17(11)25-3)5-4-6-26-18-16(22)15(21)14(20)13(9-19)27-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol 386.16 15690607 BXGC0023437 3'-O-Angeloylhamaudol C20H22O6 GLVOOJKVWKZSGR-POHAHGRESA-N C/C=C(\C(=O)OC1Cc2c(OC1(C)C)cc1c(c2O)c(=O)cc(o1)C)/C InChI=1S/C20H22O6/c1-6-10(2)19(23)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)22)13(21)7-11(3)24-15/h6-7,9,16,22H,8H2,1-5H3/b10-6- (5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl) (Z)-2-methylbut-2-enoate 358.14 5318805 BXGC0023438 vanillin C8H8O3 MWOOGOJBHIARFG-NRUYWUNFSA-N COc1c([2H])c(C=O)c(c(c1O)[2H])[2H] InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3/i2D,3D,4D 2,3,6-trideuterio-4-hydroxy-5-methoxybenzaldehyde 152.05 11389509 BXGC0023439 Vineridine C22H26N2O5 GFBRPLWLNZPYAL-LVSKTSOBSA-N COc1ccc2c(c1)N=C([C@]12CCN2[C@@H]1C[C@@H]1C(=CO[C@H]([C@@H]1C2)C)OC(=O)C)O InChI=1S/C22H26N2O5/c1-12-16-10-24-7-6-22(17-5-4-14(27-3)8-18(17)23-21(22)26)20(24)9-15(16)19(11-28-12)29-13(2)25/h4-5,8,11-12,15-16,20H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,15-,16-,20+,22-/m0/s1 [(1S,4aS,5aR,6S,10aS)-6'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-yl] acetate 398.18 5315230 BXGC0023440 MyricaneneB C21H24O4 JKMZSGSRYKMBOO-XQRVVYSFSA-N COc1c(O)c2CCCC/C=C\Cc3cc(c(c1OC)c2)c(O)cc3 InChI=1S/C21H24O4/c1-24-20-17-13-15(19(23)21(20)25-2)9-7-5-3-4-6-8-14-10-11-18(22)16(17)12-14/h4,6,10-13,22-23H,3,5,7-9H2,1-2H3/b6-4- 340.17 89856897 BXGC0023441 Cymarine C30H44O9 XQCGNURMLWFQJR-ZNDDOCHDSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O)C InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 548.3 441853 CHEMBL1075788 BXGC0023442 Nepetalic acid C10H16O3 RGTMAXSVLBZNEL-RBXMUDONSA-N O=C[C@@H]([C@H]1CC[C@@H]([C@H]1C(=O)O)C)C InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/t6-,7-,8+,9+/m0/s1 (1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carboxylic acid 184.11 5486616 BXGC0023443 2,4-Dihydroxy-6-methylbenzoic acid 2-(3-methyl-2-butenyl)-4-hydroxyphenyl ester C19H20O5 MKTUMKHNZXWOIQ-UHFFFAOYSA-N CC(=CCc1cc(O)ccc1OC(=O)c1c(C)cc(cc1O)O)C InChI=1S/C19H20O5/c1-11(2)4-5-13-9-14(20)6-7-17(13)24-19(23)18-12(3)8-15(21)10-16(18)22/h4,6-10,20-22H,5H2,1-3H3 [4-hydroxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate 328.13 102227581 BXGC0023444 10-hydroxy-11-methoxydracaenone C17H16O4 ZMEYLNFPIDENDY-YNODCEANSA-N O=C1C=CC2(C=C1)[C@H]1COCC2c2c(C1)cc(c(c2)O)O InChI=1S/C17H16O4/c18-12-1-3-17(4-2-12)11-5-10-6-15(19)16(20)7-13(10)14(17)9-21-8-11/h1-4,6-7,11,14,19-20H,5,8-9H2/t11-,14?/m1/s1 284.1 3081034 BXGC0023445 16-Triacontanol C30H62O HJVOENAQNMQNCN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)O InChI=1S/C30H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30(31)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29H2,1-2H3 triacontan-15-ol 438.48 5322011 BXGC0023446 [(1S,2R)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 7-methoxybenzo[1,3]dioxole-5-carboxylate C23H26O9 UMPFZWIPEWEVRH-YUNKPMOVSA-N COc1cc(cc(c1OC)OC)[C@H]([C@H](C(=O)C)C)OC(=O)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H26O9/c1-12(13(2)24)20(14-7-16(26-3)21(29-6)17(8-14)27-4)32-23(25)15-9-18(28-5)22-19(10-15)30-11-31-22/h7-10,12,20H,11H2,1-6H3/t12-,20-/m0/s1 [(1S,2R)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 7-methoxy-1,3-benzodioxole-5-carboxylate 446.16 11859072 BXGC0023447 n.a C18H20O3 FUONYAPLQZWYFO-ROUUACIJSA-N COc1cc(C)cc2c1c1CO[C@H]([C@H](c1cc2)O)C(=C)C InChI=1S/C18H20O3/c1-10(2)18-17(19)13-6-5-12-7-11(3)8-15(20-4)16(12)14(13)9-21-18/h5-8,17-19H,1,9H2,2-4H3/t17-,18-/m0/s1 284.14 BXGC0023448 Fordimine C16H20N2O YYWGABLTRMRUIT-ZEPSKSRBSA-N CC1=CC2Cc3c([C@@]4(C1)C2CCCN4)ccc(n3)O InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11?,12?,16-/m1/s1 256.16 10199008 BXGC0023449 Tangshenoside II C17H24O9 MATKEAOBTGAMFZ-VEHOAVMDSA-N C=CC(c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C17H24O9/c1-4-9(19)8-5-10(23-2)16(11(6-8)24-3)26-17-15(22)14(21)13(20)12(7-18)25-17/h4-6,9,12-15,17-22H,1,7H2,2-3H3/t9?,12-,13-,14+,15-,17+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1-hydroxyprop-2-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 372.14 5321613 BXGC0023450 3-Hydroxy-5-[2-[2,3-dihydro-2alpha-(4-hydroxyphenyl)-3beta-(3,5-dihydroxyphenyl)benzofuran-5-yl]ethenyl]phenyl beta-D-glucopyranoside C34H32O11 FICNVOULKMUCLH-REZQOROLSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc4c(c3)[C@H](c3cc(O)cc(c3)O)[C@H](O4)c3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-10-18(9-22(37)15-25)2-1-17-3-8-27-26(11-17)29(20-12-23(38)14-24(39)13-20)33(44-27)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29+,30-,31+,32-,33-,34-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 616.19 10555800 BXGC0023451 n.a C44H74O19 TVNGRDSDHVARNR-MPFYVTHDSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)C[C@H]([C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18- 906.48 BXGC0023452 Scalarolide C25H38O3 FMYCKOLKWHMLJO-KEQYAELCSA-N O=C1OCC2=C1[C@@]1(C)[C@H](O)C[C@H]3[C@@]([C@@H]1CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h16-19,26H,6-14H2,1-5H3/t16-,17-,18+,19+,23-,24-,25+/m0/s1 (5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one 386.28 21628590 CHEMBL1078962 BXGC0023453 cochliomycin B C22H28O7 ZJDKHUDTMNOVOT-PZUGFNCNSA-N COc1cc2/C=C/C[C@@H]3OC(O[C@@H]3[C@@H](O)/C=C/C[C@@H](OC(=O)c2c(c1)O)C)(C)C InChI=1S/C22H28O7/c1-13-7-5-9-16(23)20-18(28-22(2,3)29-20)10-6-8-14-11-15(26-4)12-17(24)19(14)21(25)27-13/h5-6,8-9,11-13,16,18,20,23-24H,7,10H2,1-4H3/b8-6+,9-5+/t13-,16-,18-,20+/m0/s1 404.18 52952746 BXGC0023454 alnuside A C24H30O9 OBLUAMRQDSKSPP-RABNCREUSA-N O=C(C[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCc1cccc(c1)O)CCc1ccc(c(c1)O)O InChI=1S/C24H30O9/c25-16-3-1-2-14(10-16)5-8-18(33-24-23(31)22(30)21(29)13-32-24)12-17(26)7-4-15-6-9-19(27)20(28)11-15/h1-3,6,9-11,18,21-25,27-31H,4-5,7-8,12-13H2/t18-,21+,22-,23+,24-/m0/s1 (5S)-1-(3,4-dihydroxyphenyl)-7-(3-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one 462.19 46230809 CHEMBL604084 BXGC0023455 (20S)-20-[6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranosyloxy]-3beta-[4-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]-2alpha,12beta-dihydroxydammarane-24-ene C53H90O23 DZZAPBJVHFAWGS-RCPZREKHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H InChI=1S/C53H90O23/c1-22(2)10-9-13-53(8,76-48-41(67)37(63)35(61)29(73-48)21-70-45-39(65)33(59)26(58)20-69-45)23-11-14-52(7)32(23)24(56)16-31-50(5)17-25(57)44(49(3,4)30(50)12-15-51(31,52)6)75-47-42(68)38(64)43(28(19-55)72-47)74-46-40(66)36(62)34(60)27(18-5 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]- 1094.59 46185851 CHEMBL1076882 BXGC0023456 Kaurane deriv. C20H32O4 MRBLTWPEPGRXQN-WMUQSPHGSA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20-/m1/s1 336.23 469209 CHEMBL482613 BXGC0023457 n.a C10H20O LXJQGSJHOKQAPO-UWVGGRQHSA-N C[C@H]1CCC[C@@H](C1)OC(C)C InChI=1S/C10H20O/c1-8(2)11-10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3/t9-,10-/m0/s1 156.15 BXGC0023458 Gypensapogenin G C32H50O5 ZLAWDYMKBWCNPW-PDBGKUALSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2C1=C[C@@H](OC1=O)CC(O)(C)C)C)C InChI=1S/C32H50O5/c1-19(33)36-26-13-14-30(6)24(29(26,4)5)12-16-32(8)25(30)10-9-23-21(11-15-31(23,32)7)22-17-20(37-27(22)34)18-28(2,3)35/h17,20-21,23-26,35H,9-16,18H2,1-8H3/t20-,21-,23-,24+,25-,26+,30+,31-,32-/m1/s1 [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-(2-hydroxy-2-methylpropyl)-5-oxo-2H-furan-4-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 514.37 71517218 50423992 CHEMBL2313423 BXGC0023459 Mulberrofuran N C25H28O4 FQCIZSDZXMIYOY-UHFFFAOYSA-N COc1cc(O)c(c(c1CC=C(C)C)c1oc2c(c1)ccc(c2)O)CC=C(C)C InChI=1S/C25H28O4/c1-15(2)6-10-19-21(27)14-23(28-5)20(11-7-16(3)4)25(19)24-12-17-8-9-18(26)13-22(17)29-24/h6-9,12-14,26-27H,10-11H2,1-5H3 2-[3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol 392.2 5319929 BXGC0023460 cycloneolitsol C32H54O WWZTVIKABWJXIY-DAGDMFNQSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CCC(C(=C)C)(C)C InChI=1S/C32H54O/c1-21(2)27(4,5)15-12-22(3)23-13-16-30(9)25-11-10-24-28(6,7)26(33)14-17-31(24)20-32(25,31)19-18-29(23,30)8/h22-26,33H,1,10-20H2,2-9H3/t22-,23-,24+,25+,26+,29-,30+,31-,32+/m1/s1 454.42 101306728 BXGC0023461 methylswertianin C15H12O6 PUECEVJMPDNNHT-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)OC InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3 1,8-dihydroxy-2,6-dimethoxyxanthen-9-one 288.06 5281653 174836 CHEMBL3704820 BXGC0023462 stigmalactam C18H15NO5 GHYWNOWXFZMSSL-UHFFFAOYSA-N COc1c(OC)c(OC)c2c3c1c1cc(O)ccc1cc3N=C2O InChI=1S/C18H15NO5/c1-22-15-12-10-7-9(20)5-4-8(10)6-11-13(12)14(18(21)19-11)16(23-2)17(15)24-3/h4-7,20H,1-3H3,(H,19,21) 325.1 10314215 CHEMBL486789 BXGC0023463 Uttronin B C39H62O12 XMJMMTPOMBOCHF-VZRMGQPISA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-35-33(45)31(43)34(20(3)47-35)50-36-32(44)30(42)29(41)27(16-40)49-36/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+ 722.42 102058012 BXGC0023464 grifolic acid C23H32O4 QPIZDZGIXDKCRC-JTCWOHKRSA-N C/C(=C\Cc1c(O)cc(c(c1O)C(=O)O)C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/b16-10+,17-12+ 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid 372.23 9976563 CHEMBL513978 BXGC0023465 3-(beta-D-Glucopyranosyloxy)-3'-[6-O-[3-hydroxy-4-[6-O-[3-hydroxy-4-(beta-D-glucopyranosyloxy)cinnamoyl]-beta-D-glucopyranosyloxy]cinnamoyl]-beta-D-glucopyranosyloxy]-7-[6-O-(3,4-dihydroxycinnamoyl)-beta-D-glucopyranosyloxy]anthocyanidin-4',5-diol C72H78O40 WUGGISGJRXIGPM-YCVRHPSWSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(=[O+][C@@H]4O[C@H](COC(=CC=C5C=CC(=O)C(=C5)O)O)[C@H]([C@@H]([C@H]4O)O)O)cc3oc2c2ccc(c(c2)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(c(c4)O)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([ InChI=1S/C72H78O40/c73-22-44-52(84)57(89)63(95)69(108-44)104-39-10-2-28(16-37(39)79)5-13-50(82)100-25-47-55(87)60(92)65(97)70(111-47)105-40-11-3-29(17-38(40)80)6-14-51(83)101-26-48-56(88)61(93)66(98)71(112-48)106-42-18-30(7-9-34(42)76)67-43(107-72-64(96)5 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop 1583.41 101683141 BXGC0023466 n.a C15H26O2 ISRFSZGYYMTFME-DDHJSBNISA-N C=C[C@](CC[C@@H]1[C@@]2(C)CC[C@@H](C1(C)C)O2)(O)C InChI=1S/C15H26O2/c1-6-14(4,16)9-7-11-13(2,3)12-8-10-15(11,5)17-12/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12-,14+,15+/m0/s1 238.19 BXGC0023467 eicosa-5,11,14-trienoic acid C20H34O2 PRHHYVQTPBEDFE-URZBRJKDSA-N CCCCC/C=C\C/C=C\CCCC/C=C\CCCC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,16-15- (5Z,11Z,14Z)-icosa-5,11,14-trienoic acid 306.26 445084 BXGC0023468 Pulcherrimin C18H12O7 XLJLYVFWFVRDFG-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)OCc2c1ccc1c2OCO1 InChI=1S/C18H12O7/c1-21-8-4-11(19)14-13(5-8)25-17-9-2-3-12-16(24-7-23-12)10(9)6-22-18(17)15(14)20/h2-5,19H,6-7H2,1H3 340.06 44260091 BXGC0023469 isomundulinol C25H26O5 FTKQZUFPVWKFIA-FCHUYYIVSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccccc1)O)C InChI=1S/C25H26O5/c1-14(2)10-11-16-19(26)18-20(27)21(28)22(15-8-6-5-7-9-15)29-24(18)17-12-13-25(3,4)30-23(16)17/h5-10,12-13,21-22,26,28H,11H2,1-4H3/t21-,22+/m0/s1 (2R,3R)-3,5-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one 406.18 10476431 CHEMBL465972 BXGC0023470 n.a C30H50O3 YYUILYGGEOINGF-YQOCRNQPSA-N OC/C(=C/CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)/C InChI=1S/C30H50O3/c1-20(19-31)9-8-15-30(7,33)22-12-17-28(5)21(22)10-11-24-27(4)16-14-25(32)26(2,3)23(27)13-18-29(24,28)6/h9,21-24,31,33H,8,10-19H2,1-7H3/b20-9+/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1 458.38 BXGC0023471 Escin VIb C55H86O24 GAJXXWDWMZQNMJ-WPFLCKONSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)C)CO)OC(=O)/C(=C\C)/C)C)C)[C@@H]([C@H]([ InChI=1S/C55H86O24/c1-10-23(2)46(71)75-32-18-54(9)25(26-17-50(4,5)44(72-24(3)60)43(68)55(26,32)22-59)11-12-30-51(6)15-14-31(52(7,21-58)29(51)13-16-53(30,54)8)76-49-41(78-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(79-49)45(69)70)77-47-37(65)35(63)33(6 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-10-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3, 1130.55 101716837 BXGC0023472 panaxjapyne C C17H26O3 ZMNJVEQNPDFORU-ULQDDVLXSA-N CC[C@@H](C#CC#CC[C@@H]([C@H](CCCCCC=C)O)O)O InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3,15-20H,1,4-7,10,13-14H2,2H3/t15-,16-,17-/m0/s1 (3S,9S,10S)-heptadec-16-en-4,6-diyne-3,9,10-triol 278.19 52952433 BXGC0023473 Dehydrodeguelin C23H20O6 NGQVFILFHVPLFE-UHFFFAOYSA-N COc1cc2c(cc1OC)OCc1c2c(=O)c2c(o1)c1C=CC(Oc1cc2)(C)C InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3 392.13 3083803 CHEMBL465673 BXGC0023474 n.a C30H42O4 ULWBDUNMGKITLY-CEWFTGPGSA-N CC1=C[C@@]2(OC1=O)O[C@@H]1C[C@@]3([C@]([C@H]1[C@@H](C2)C)(C)CC[C@@]12[C@H]3CC[C@@H]3[C@]2(C1)CCC(=O)C3(C)C)C InChI=1S/C30H42O4/c1-17-13-30(14-18(2)24(32)34-30)33-19-15-27(6)21-8-7-20-25(3,4)22(31)9-10-28(20)16-29(21,28)12-11-26(27,5)23(17)19/h14,17,19-21,23H,7-13,15-16H2,1-6H3/t17-,19-,20+,21+,23+,26-,27+,28-,29+,30-/m1/s1 466.31 BXGC0023475 (2S)-4-[(15S)-15-Hydroxy-15-[(2S,5R)-5-[(1R)-1-Hydroxyundecyl]Oxolan-2-Yl]Pentadecyl]-2-Methyl-2H-Furan-5-One C35H64O5 YWTXVAUUCWGHSO-FAHZHRATSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H64O5/c1-3-4-5-6-7-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-11-9-8-10-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32-,33+,34-/m0/s1 (2S)-4-[(15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one 564.48 44577077 CHEMBL499513 BXGC0023476 (1S)-1alpha-(beta-D-Glucopyranosyloxy)-6alpha,7alpha-dihydroxy-7-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester C17H26O11 VIXATJMNFXMPDC-CCVCSVFYSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-17(24)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1 methyl (1S,4aS,6S,7R,7aS)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 406.15 24721560 BXGC0023477 Inunigroside A C50H82O23 HGWHKYLOANGEFF-KRFDKPLISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)OC[C@@H](C[C@@H]3O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1 InChI=1S/C50H82O23/c1-19-11-31(55)50(65-17-19)20(2)32-27(73-50)13-25-23-6-5-21-12-22(7-9-48(21,3)24(23)8-10-49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-6 1050.52 102164240 BXGC0023478 (9R)-2,2,4,4-Tetramethyl-5-(3-methylbutanoyl)-9beta-isobutyl-6,8-dihydroxy-1,2,3,4-tetrahydro-9H-xanthene-1,3-dione C26H34O6 OKIQBSRHXBDWPA-CQSZACIVSA-N CC(C[C@@H]1c2c(O)cc(c(c2OC2=C1C(=O)C(C(=O)C2(C)C)(C)C)C(=O)CC(C)C)O)C InChI=1S/C26H34O6/c1-12(2)9-14-18-16(28)11-17(29)20(15(27)10-13(3)4)21(18)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3/t14-/m1/s1 (9R)-6,8-dihydroxy-2,2,4,4-tetramethyl-5-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione 442.24 102521922 BXGC0023479 pichtosin C12H20O2 KGEKLUUHTZCSIP-JFGNBEQYSA-N CC(=O)O[C@H]1C[C@@H]2C([C@]1(C)CC2)(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1 [(1R,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 196.15 247573 BXGC0023480 n.a C21H20O7 QLZWONVOGYYLGJ-WOJBJXKFSA-N CO[C@@H]1c2c(cc3c(c2O)c(=O)c(co3)c2ccc(cc2)O)OC([C@@H]1O)(C)C InChI=1S/C21H20O7/c1-21(2)20(25)19(26-3)16-14(28-21)8-13-15(18(16)24)17(23)12(9-27-13)10-4-6-11(22)7-5-10/h4-9,19-20,22,24-25H,1-3H3/t19-,20-/m1/s1 384.12 BXGC0023481 matrine C15H24N2O ZSBXGIUJOOQZMP-KYEXWDHISA-N O=C1CCC[C@H]2N1C[C@@H]1CCCN3[C@H]1[C@@H]2CCC3 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15+/m0/s1 248.19 7000681 CHEMBL383443 BXGC0023482 Cyclo(leucylvalyl) C11H20N2O2 UPOUGDHEEGKEGS-IUCAKERBSA-N CC(C[C@@H]1N=C(O)[C@@H](N=C1O)C(C)C)C InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)/t8-,9-/m0/s1 (3S,6S)-3-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione 212.15 25220884 CHEMBL1957402 BXGC0023483 n.a C15H24N2O ZSBXGIUJOOQZMP-KYEXWDHISA-O O=C1CCC[C@H]2N1C[C@@H]1CCC[NH+]3[C@H]1[C@@H]2CCC3 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/t11-,12+,13+,15+/m0/s1 249.2 7000680 BXGC0023484 n.a C27H30O15 PPTAHTNTZGBKHH-LCWUISCTSA-N O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C27H30O15/c1-8-18(33)20(35)22(37)26(38-8)42-25-21(36)19(34)9(2)39-27(25)41-23-15(32)6-13(30)17-14(31)7-16(40-24(17)23)10-3-4-11(28)12(29)5-10/h3-9,18-22,25-30,32-37H,1-2H3/t8-,9+,18-,19+,20+,21-,22+,25+,26-,27-/m0/s1 594.16 BXGC0023485 methyl pyrazine-2-carboxylate C6H6N2O2 TWIIRMSFZNYMQE-UHFFFAOYSA-N COC(=O)c1cnccn1 InChI=1S/C6H6N2O2/c1-10-6(9)5-4-7-2-3-8-5/h2-4H,1H3 methyl pyrazine-2-carboxylate 138.04 72662 CHEMBL114792 BXGC0023486 valtrate C22H30O8 BDIAUFOIMFAIPU-UHFFFAOYSA-N CC(=O)OCC1=COC(C2C1=CC(C12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3 [4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate 422.19 537344 BXGC0023487 n.a C25H32O13 UUODJPLWAKMWLL-VWUIQGKGSA-N COc1c(OC)cc(cc1OC)O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(c(c2)OC)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H32O13/c1-30-14-7-12(8-15(31-2)22(14)34-5)24(29)36-11-18-19(26)20(27)21(28)25(38-18)37-13-9-16(32-3)23(35-6)17(10-13)33-4/h7-10,18-21,25-28H,11H2,1-6H3/t18-,19-,20+,21-,25-/m1/s1 540.18 BXGC0023488 ginkgolide A C20H24O9 FPUXKXIZEIDQKW-MALVTOHRSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18+,19-,20-/m1/s1 408.14 23817960 CHEMBL1712596 BXGC0023489 (11S,13beta,19S)-1,2-Didehydrocrinan-3alpha,11-diol C16H17NO4 KWAOMPWGIIXDPH-LTTZEQNMSA-N O[C@H]1C=C[C@]23[C@H](C1)N(C[C@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15+,16-/m0/s1 287.12 5282088 BXGC0023490 saikosaponin C42H68O13 KYWSCMDFVARMPN-CGVHUNJDSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,2 780.47 44202892 91308 CHEMBL1703199 BXGC0023491 kakoul C10H10O4 SLLMHZXMVHNZOR-UHFFFAOYSA-N CCC(=O)c1cc2OCOc2cc1O InChI=1S/C10H10O4/c1-2-7(11)6-3-9-10(4-8(6)12)14-5-13-9/h3-4,12H,2,5H2,1H3 1-(6-hydroxy-1,3-benzodioxol-5-yl)propan-1-one 194.06 596894 BXGC0023492 n.a C47H34O32 XCXWMHRRISFUFF-XNGPZLSTSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1[C@]6(C(=O)O[C@H]24)CC(=O)[C@]([C@@]1(O5)O)(O[C@@]16C(=O)O[C@H]2[C@]1(O)OC[C@@H]2O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C47H34O32/c48-13-1-9(2-14(49)24(13)55)36(61)77-40-33-32-30(19(72-40)8-70-37(62)10-3-15(50)25(56)28(59)21(10)22-11(38(63)73-32)4-16(51)26(57)29(22)60)75-41(65)43-6-20(54)45(67,79-44(43)42(66)76-35-18(53)7-71-47(35,44)69)46(68)34(43)23-12(39(64)74- 1110.1 21636130 BXGC0023493 tetracenomycin F2 C20H16O8 DHOSUPJHLBTMAV-YIXHJXPBSA-N OC(=O)C/C(=C\c1cc2cc3cc(O)cc(c3c(c2c(c1C(=O)C)O)O)O)/O InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2-6,22-24,27-28H,7H2,1H3,(H,25,26)/b13-4+ (E)-4-(3-acetyl-4,5,7,10-tetrahydroxyanthracen-2-yl)-3-hydroxybut-3-enoic acid 384.08 6438887 BXGC0023494 n.a C17H28O10 KMOSPRQCWLIEEG-XJHOITHVSA-N OC[C@H]1O[C@@H](OC([C@H]2CC(=O)O[C@@]2(C)CCC(=O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H28O10/c1-16(2,9-6-11(21)26-17(9,3)5-4-10(19)20)27-15-14(24)13(23)12(22)8(7-18)25-15/h8-9,12-15,18,22-24H,4-7H2,1-3H3,(H,19,20)/t8-,9-,12-,13+,14-,15+,17+/m1/s1 392.17 BXGC0023495 Acefylline C9H10N4O4 HCYFGRCYSCXKNQ-UHFFFAOYSA-N OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid 238.07 69550 50113248 CHEMBL70246 BXGC0023496 theviridoside C17H24O11 LDBMLOLBWUOZGG-DOFVRBEMSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2C(=CC3)CO)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-25-14(23)8-6-26-15(10-7(4-18)2-3-17(8,10)24)28-16-13(22)12(21)11(20)9(5-19)27-16/h2,6,9-13,15-16,18-22,24H,3-5H2,1H3/t9-,10+,11-,12+,13-,15+,16+,17+/m1/s1 methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 404.13 179396 BXGC0023497 Pterostilbene C16H16O3 VLEUZFDZJKSGMX-ONEGZZNKSA-N COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol 256.11 5281727 3RL 50131688 CHEMBL83527 BXGC0023498 n.a C16H17NO4 KWAOMPWGIIXDPH-KCXZSRPNSA-N O[C@@H]1C=C[C@]23[C@@H](C1)N(C[C@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16+/m1/s1 287.12 BXGC0023499 Spinasaponin A Methyl Ester C43H68O14 LZWQMJKDWBMYDJ-XOAGVMATSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)OC)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)/t22-,2 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen 808.46 52944511 CHEMBL1288830 BXGC0023500 n.a C30H44O4 NCFVZZZXSIOSQB-CQRARSCRSA-N O=C1C=C2[C@]([C@]3([C@H]1[C@@]1(C)CC[C@@H](C([C@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@]32OC(=O)[C@](C3)(C)CC1)C InChI=1S/C30H44O4/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3)17-30(20,26)34-23(25)33/h16,19,21-22,32H,8-15,17H2,1-7H3/t19-,21+,22-,25-,26-,27+,28+,29-,30+/m1/s1 468.32 BXGC0023501 cilinaphthalide B C23H22O7 GQAJQAMRZKZXNJ-UHFFFAOYSA-N COc1ccc(cc1OC)c1c2C(=O)OCc2c(c2c1cc(OC)c(c2)OC)OC InChI=1S/C23H22O7/c1-25-16-7-6-12(8-17(16)26-2)20-13-9-18(27-3)19(28-4)10-14(13)22(29-5)15-11-30-23(24)21(15)20/h6-10H,11H2,1-5H3 9-(3,4-dimethoxyphenyl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one 410.14 10476659 CHEMBL521623 BXGC0023502 Glyasperin F C20H18O6 CFCUNFSHJIQKLS-UHFFFAOYSA-N Oc1cc(O)c2c(c1)OCC(C2=O)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C20H18O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-8,13,21-23H,9H2,1-2H3 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-2,3-dihydrochromen-4-one 354.11 392442 CHEMBL4060500 BXGC0023503 13-Heptadecyn-1-ol C17H32O DZJZIJZUKAATIV-UHFFFAOYSA-N OCCCCCCCCCCCCC#CCCC InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-3,6-17H2,1H3 heptadec-13-yn-1-ol 252.25 557439 BXGC0023504 Acetylalisol A C32H52O6 KRZLECBBHPYBFK-JSWHPQHOSA-N CC(=O)O[C@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C32H52O6/c1-18(16-23(38-19(2)33)27(36)29(5,6)37)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34,36-37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1 [(3R,4S,6R)-2,3-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-4-yl] acetate 532.38 70690607 CHEMBL2059711 BXGC0023505 Uralsaponin X C50H74O22 CWRRYAWFDXCSDM-XTIAVVEZSA-N CC(=O)O[C@@H]1C[C@@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O)C)C(=O)O InChI=1S/C50H74O22/c1-19-27(53)28(54)33(59)41(66-19)71-37-32(58)30(56)35(40(62)63)70-43(37)72-36-31(57)29(55)34(39(60)61)69-42(36)68-25-11-12-48(7)24(45(25,3)4)10-13-50(9)38(48)23(52)16-21-22-17-46(5,44(64)65)18-26(67-20(2)51)47(22,6)14-15-49(21,50)8/h16, (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4 1026.47 91618087 BXGC0023506 baldrinal C12H10O4 QIUOVIRIFZOCLL-UHFFFAOYSA-N O=Cc1ccc2c1cocc2COC(=O)C InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3 (7-formylcyclopenta[c]pyran-4-yl)methyl acetate 218.06 159846 BXGC0023507 n.a C41H66O13 CHKCAKWHMPQIMQ-SAOADEFKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)44)53-33-31(48)32(22(43)19-51-33)54-34-30(47)29(46)28(45)23(18-42)52-34/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50)/t21-,22-,23+,24-,25+,2 766.45 BXGC0023508 Dehydromethoxygaertneroside C27H28O14 RIDIXCFHWOHPTF-SPJPOALZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)C(=O)c2ccc(c(c2)OC)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H28O14/c1-36-16-7-11(3-4-15(16)29)19(30)13-8-27(41-24(13)35)6-5-12-14(23(34)37-2)10-38-25(18(12)27)40-26-22(33)21(32)20(31)17(9-28)39-26/h3-8,10,12,17-18,20-22,25-26,28-29,31-33H,9H2,1-2H3/t12-,17-,18-,20-,21+,22-,25+,26+,27-/m1/s1 methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 576.15 11203960 CHEMBL446254 BXGC0023509 5-[(3S,5R,8R,10S,11S,13R,14R,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one C24H34O5 FMTLOAVOGWSPEF-YQCSLKECSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1C2[C@@H](O)C[C@]2([C@@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19+,21?,22+,23-,24-/m1/s1 5-[(3S,5R,8R,10S,11S,13R,14R,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 402.24 5317473 BXGC0023510 (2R)-2beta-[(R)-1-Bromopropyl]-5beta,7alpha-dichloro-8alpha-[(2Z)-2-pentene-4-ynyl]oxocane-4alpha-ol acetate C17H23BrCl2O3 CGQNAFNBYGFLTH-MWKIHXOOSA-N C#C/C=C\C[C@@H]1O[C@H](C[C@@H]([C@H](C[C@@H]1Cl)Cl)OC(=O)C)[C@@H](CC)Br InChI=1S/C17H23BrCl2O3/c1-4-6-7-8-15-13(19)9-14(20)17(22-11(3)21)10-16(23-15)12(18)5-2/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6-/t12-,13+,14+,15+,16-,17+/m1/s1 [(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate 424.02 643642 BXGC0023511 Gomisin H C23H30O7 NLJJSPKWNBUDNS-MYODQAERSA-N COc1c(OC)cc2c(c1O)c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O InChI=1S/C23H30O7/c1-12-8-13-9-15(26-3)20(28-5)19(24)17(13)18-14(11-23(12,2)25)10-16(27-4)21(29-6)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23-/m0/s1 418.2 5317803 CHEMBL579261 BXGC0023512 Ampelopsin C C42H32O9 QDEHKEFWCRAFDN-DMGQSWNOSA-N Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2[C@H]2c3c4[C@@H]1[C@@H](c1cc(O)cc(c1)O)[C@@H](c4c(cc3O[C@@H]2c1ccc(cc1)O)O)c1ccc(cc1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40-,42+/m0/s1 680.2 44583909 CHEMBL466300 BXGC0023513 3beta-Methoxy-21-oxoserratene C31H50O2 DJDONKFPLSVJGI-CFILXSHTSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC(=O)C3(C)C)C1)C)C InChI=1S/C31H50O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h9,21-24,26H,10-19H2,1-8H3/t21-,22-,23-,24-,26-,29-,30+,31-/m0/s1 454.38 14830066 BXGC0023514 ent-Lycoricidine C14H13NO6 YYDLFVZOIDOGSO-ZJNJWXDTSA-N O[C@@H]1C=C2[C@@H]([C@H]([C@H]1O)O)N=C(c1c2cc2OCOc2c1)O InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m1/s1 (2R,3S,4R,4aS)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one 291.07 11011744 BXGC0023515 (?)-Agathisflavone-7-methyl ether C31H20O10 VQBWKCUMPIMBDA-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O)c1ccc(cc1)O InChI=1S/C31H20O10/c1-39-24-13-25-27(21(37)12-22(40-25)14-2-6-16(32)7-3-14)30(38)29(24)28-19(35)10-18(34)26-20(36)11-23(41-31(26)28)15-4-8-17(33)9-5-15/h2-13,32-35,38H,1H3 5,7-dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)chromen-4-one 552.11 13888657 BXGC0023516 n.a C27H28O15 LHCJLSKIWIBRCP-APBMGTLVSA-N O=C(C[C@](CC(=O)O)(O)C)O[C@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C27H28O15/c1-10-23(41-18(34)9-27(2,38)8-17(32)33)21(36)22(37)26(39-10)42-25-20(35)19-15(31)6-12(28)7-16(19)40-24(25)11-3-4-13(29)14(30)5-11/h3-7,10,21-23,26,28-31,36-38H,8-9H2,1-2H3,(H,32,33)/t10-,21-,22-,23-,26+,27-/m0/s1 592.14 BXGC0023517 Triptersinin G C32H37NO13 KXWAUJOSCJAHAC-OWFKIMCMSA-N CC(=O)OC[C@]12[C@H](CC[C@]([C@@]32OC([C@H]([C@H]([C@H]1OC(=O)c1cocc1)OC(=O)c1cccnc1)[C@H]3OC(=O)C)(C)C)(C)O)OC(=O)C InChI=1S/C32H37NO13/c1-17(34)41-16-31-22(42-18(2)35)9-11-30(6,39)32(31)25(43-19(3)36)23(29(4,5)46-32)24(44-27(37)20-8-7-12-33-14-20)26(31)45-28(38)21-10-13-40-15-21/h7-8,10,12-15,22-26,39H,9,11,16H2,1-6H3/t22-,23+,24+,25+,26+,30-,31-,32-/m0/s1 643.23 71524360 CHEMBL2335696 BXGC0023518 n.a C15H26O KONGRWVLXLWGDV-QLKXBERHSA-N CC([C@@H]1CC[C@H]([C@@]23[C@H]1[C@@H]2[C@@](C)(O)CC3)C)C InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13-,14+,15+/m1/s1 222.2 BXGC0023519 Borneol C10H18O DTGKSKDOIYIVQL-NRPADANISA-N O[C@H]1C[C@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10-/m0/s1 (1S,3S,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 10492 BXGC0023520 Derriscanoside B C29H34O14 QHVILAPISRBLSH-LGXWLJCFSA-N COc1c(ccc2c1occ(c2=O)c1ccc(cc1)OC)O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H34O14/c1-12-19(30)22(33)24(35)28(41-12)40-11-18-21(32)23(34)25(36)29(43-18)42-17-9-8-15-20(31)16(10-39-26(15)27(17)38-3)13-4-6-14(37-2)7-5-13/h4-10,12,18-19,21-25,28-30,32-36H,11H2,1-3H3/t12-,18-,19-,21-,22+,23+,24+,25-,28+,29-/m1/s1 8-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 606.19 9986123 BXGC0023521 (1aS,betaR)-1abeta-Acetyloxymethyl-3beta-hydroxy-5,7bbeta-dimethyl-9beta-acetyloxy-1a,1balpha,2,3,3abeta,4,5,6,7b,8,9,9abeta-dodecahydro-beta-bromo-1H-cyclopropa[a]phenanthrene-5beta-ethanol 5-acetate C26H37BrO7 NVKPDTRBPDKUME-OBWTZDJZSA-N CC(=O)OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@H]1[C@@]2(C)C[C@@H](OC(=O)C)[C@H]2[C@]1(COC(=O)C)C2)Br InChI=1S/C26H37BrO7/c1-14(28)32-12-23(27)24(4)7-6-18-17(9-24)20(31)8-22-25(18,5)11-21(34-16(3)30)19-10-26(19,22)13-33-15(2)29/h6,17,19-23,31H,7-13H2,1-5H3/t17-,19+,20-,21-,22+,23+,24+,25+,26-/m1/s1 [(2R)-2-[(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate 540.17 14891049 BXGC0023522 Toddalolactone C16H20O6 GLWPLQBQHWYKRK-CYBMUJFWSA-N COc1cc2oc(=O)ccc2c(c1C[C@H](C(O)(C)C)O)OC InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one 308.13 160485 CHEMBL2236569 BXGC0023523 Nigakilactone N C21H30O7 WNKCCKMAFDLLDA-CMYVXUCTSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](O)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O InChI=1S/C21H30O7/c1-9-6-11(27-5)17(24)19(2)10(9)7-13-20(3)12(8-14(22)28-13)21(4,26)18(25)15(23)16(19)20/h6,9-10,12-13,15-16,18,23,25-26H,7-8H2,1-5H3/t9-,10+,12-,13-,15+,16-,18-,19+,20-,21+/m1/s1 394.2 46173856 BXGC0023524 3,4-Dihydroxydihydroagarofuran C15H26O3 QDZQKRSRABUOAX-OBRUSBNWSA-N O[C@H]1CC[C@@]2([C@@]3([C@]1(C)O)C[C@H](C(O3)(C)C)CC2)C InChI=1S/C15H26O3/c1-12(2)10-5-7-13(3)8-6-11(16)14(4,17)15(13,9-10)18-12/h10-11,16-17H,5-9H2,1-4H3/t10-,11+,13-,14-,15-/m1/s1 254.19 11780067 BXGC0023525 24-epiquadrangularic acid G C31H48O7 KALMVCDXDQYBPA-WQXOJWCKSA-N COC(=O)[C@]1(C)[C@@H](O)C[C@@H]([C@]23[C@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@H](C(=O)O)CC[C@H](C(=C)C)O)C)O InChI=1S/C31H48O7/c1-17(2)20(32)8-7-18(25(35)36)19-11-12-28(4)21-9-10-22-29(5,26(37)38-6)23(33)15-24(34)31(22)16-30(21,31)14-13-27(19,28)3/h18-24,32-34H,1,7-16H2,2-6H3,(H,35,36)/t18-,19-,20-,21+,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1 532.34 10697557 CHEMBL453000 BXGC0023526 (-)-Rosmarinic Acid C18H16O8 DOUMFZQKYFQNTF-GIZXNFQBSA-N O=C(O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1 (2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid 360.08 639655 CHEMBL3098862 BXGC0023527 Thebaine C19H21NO3 FQXXSQDCDRQNQE-VMDGZTHMSA-N COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 311.15 5324289 D4R 224032 CHEMBL403893 BXGC0023528 Paxillarine B C33H50N2O4 ZXYJHHCDYJHFRI-ZMFXGSFOSA-N CC(=O)O[C@H]1[C@@H](CC[C@]2([C@H]1CC[C@@H]1[C@@H]2C[C@H]([C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)O)C)N(C(=O)c1ccccc1)C InChI=1S/C33H50N2O4/c1-20(34(5)6)24-15-16-25-23-13-14-26-30(39-21(2)36)28(35(7)31(38)22-11-9-8-10-12-22)17-18-32(26,3)27(23)19-29(37)33(24,25)4/h8-12,20,23-30,37H,13-19H2,1-7H3/t20-,23-,24+,25-,26-,27-,28+,29+,30+,32-,33+/m0/s1 [(3R,4R,5R,8R,9S,10R,12R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 538.38 10554420 BXGC0023529 Canophyllol C30H50O2 YPWQSKQSNNTXOL-TWWFCBCGSA-N OC[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CCC(=O)[C@@H]3C)C)C)(C)C InChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1 (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 442.38 7330581 CHEMBL483012 BXGC0023530 Atractyloside C30H46O16S2.2K IUCNQFHEWLYECJ-BDQDKTDDSA-L OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](C(=O)[O-])C3[C@](C2)(C)C2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)O)OC(=O)CC(C)C.[K+].[K+] InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);; 724.21 118701294 BXGC0023531 n.a C23H30O7 SIWAGBFUKGZCAU-DTTHOZBMSA-N O[C@H]1CC[C@H]2[C@](C1)(O)CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C InChI=1S/C23H30O7/c1-21-14(12-2-5-17(25)30-11-12)7-9-23(21,29)16-6-8-22(28)10-13(24)3-4-15(22)18(16)19(26)20(21)27/h2,5,11,13-16,18,20,24,27-29H,3-4,6-10H2,1H3/t13-,14+,15+,16+,18+,20+,21-,22-,23-/m0/s1 418.2 BXGC0023532 Salviol C20H30O2 PRYXPGFZVGZNBL-ADLFWFRXSA-N O[C@H]1CC(C)(C)[C@H]2[C@@](C1)(C)c1cc(O)c(cc1CC2)C(C)C InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18-,20+/m0/s1 (3S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol 302.22 13966146 BXGC0023533 n.a C20H21NO6 OAZLDYLMBSFNAY-SBHAEUEKSA-N COc1c(OC)ccc2c1CN1(=O)CCc3c([C@@H]1[C@@H]2O)cc1c(c3)OCO1 InChI=1S/C20H21NO6/c1-24-15-4-3-12-14(20(15)25-2)9-21(23)6-5-11-7-16-17(27-10-26-16)8-13(11)18(21)19(12)22/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1 371.14 BXGC0023534 n.a C27H48O2 SQWASCWUQBNPCS-KDFWIBFYSA-N CCCCCCCC/C=C\CCCCCCCCCCC[C@@H]1CC(=O)C=C(O1)C InChI=1S/C27H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24-26(28)23-25(2)29-27/h10-11,23,27H,3-9,12-22,24H2,1-2H3/b11-10-/t27-/m1/s1 404.37 BXGC0023535 farnesylacetone C18H30O LTUMRKDLVGQMJU-IUBLYSDUSA-N C/C(=C\CC/C(=C/CCC(=O)C)/C)/CCC=C(C)C InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+ (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one 262.23 1711945 CHEMBL486207 BXGC0023536 n.a C26H28O14 OVMFOVNOXASTPA-PCQUSWMVSA-O [OH2+]C[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/p+1/t11-,13-,17+,18+,21+,22-,23-,25+,26+/m1/s1 565.16 BXGC0023537 n.a C20H30O3 BYTORXDZJWWIKR-WCIQWLHISA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C InChI=1S/C20H30O3/c1-12(2)14-9-13-5-6-17-19(3,15(13)10-16(14)22)8-7-18(23)20(17,4)11-21/h9-10,12,17-18,21-23H,5-8,11H2,1-4H3/t17-,18+,19-,20+/m1/s1 318.22 BXGC0023538 Glaucocalyxin A C20H28O4 UCDVIBNDYLUWFP-MJTHGBBVSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CCC(=O)C1(C)C InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1 332.2 10471963 CHEMBL549359 BXGC0023539 n.a C15H20BrClO2 UEYIDOJUVGQGFO-QGWUDCLISA-N C#C/C=C\C[C@H]1O[C@H](C[C@@H]1Cl)[C@@H]1C[C@@H]([C@H](O1)CC)Br InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15(19-13)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12+,13+,14-,15+/m0/s1 (2R,3S,5S)-3-bromo-5-[(2R,4S,5R)-4-chloro-5-[(Z)-pent-2-en-4-ynyl]oxolan-2-yl]-2-ethyloxolane 346.03 23427873 BXGC0023540 UNCARINIC ACID E C39H54O6 ZPBONBNZOMMCQS-PBGJSAINSA-N O=C(OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O)/C=C/c1ccc(cc1)O InChI=1S/C39H54O6/c1-34(2)19-20-38(33(43)44)21-22-39(24-45-32(42)14-9-25-7-10-26(40)11-8-25)27(28(38)23-34)12-13-30-36(5)17-16-31(41)35(3,4)29(36)15-18-37(30,39)6/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9+/t28-,29-,30+,31-,36-,37+,38-,39-/m0/ (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 618.39 10746421 BXGC0023541 n.a C22H22O12 GYLZUKZHWRRURG-FGZHOGPDSA-N COc1c(O)c(c2c(O)c(OC)c(c3c2O[C@@](C3=O)(C)O)OC)c2c(c1OC)C(=O)[C@](O2)(C)O InChI=1S/C22H22O12/c1-21(27)19(25)9-13(33-21)7(11(23)17(31-5)15(9)29-3)8-12(24)18(32-6)16(30-4)10-14(8)34-22(2,28)20(10)26/h23-24,27-28H,1-6H3/t21-,22-/m1/s1 478.11 BXGC0023542 Erysolin C6H11NO2S2 WNCZPWWLBZOFJL-UHFFFAOYSA-N S=C=NCCCCS(=O)(=O)C InChI=1S/C6H11NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h2-5H2,1H3 1-isothiocyanato-4-methylsulfonylbutane 193.02 3080557 CHEMBL1600484 BXGC0023543 n.a C41H47NO17 GCLBRPOIEMGSTI-ZRKVLPHPSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)O InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-30(54-22(3)44)34(56-24(5)46)40(19-52-21(2)43)33(58-36(49)25-12-9-8-10-13-25)29(47)32(57-35(20)48)39(7,51)41(40,59-38)31(28)55-23(4)45/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20 825.28 BXGC0023544 8-O-Primeverosylbellidifolin C25H28O15 WXFWOAZVJQTYOI-MUFLDDDDSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(ccc1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H28O15/c1-35-8-4-10(27)15-13(5-8)38-23-9(26)2-3-12(16(23)19(15)31)39-25-22(34)20(32)18(30)14(40-25)7-37-24-21(33)17(29)11(28)6-36-24/h2-5,11,14,17-18,20-22,24-30,32-34H,6-7H2,1H3/t11-,14-,17+,18-,20+,21-,22-,24+,25-/m1/s1 1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one 568.14 14524491 BXGC0023545 Hierochin C C17H16O6 ZOWGLPBEORHEPX-WBMJQRKESA-N O=Cc1cc(O)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O InChI=1S/C17H16O6/c1-22-15-6-10(2-3-13(15)20)16-12(8-19)11-4-9(7-18)5-14(21)17(11)23-16/h2-7,12,16,19-21H,8H2,1H3/t12-,16+/m1/s1 (2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde 316.09 11723269 CHEMBL590046 BXGC0023546 15-Hydroperoxy-8alpha,12alpha-epidioxyabieta-13-ene-19-oic acid methyl ester C21H32O6 JTMNVWQNMNACAS-DETUAXERSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CC[C@]13[C@@H]2C[C@H](OO1)C(=C3)C(OO)(C)C)C InChI=1S/C21H32O6/c1-18(2,26-23)13-12-21-10-7-15-19(3,16(21)11-14(13)25-27-21)8-6-9-20(15,4)17(22)24-5/h12,14-16,23H,6-11H2,1-5H3/t14-,15+,16+,19-,20-,21-/m0/s1 380.22 12149368 BXGC0023547 Methyl 2-Hydroxy-4-Methoxy-6-Methylbenzoate C10H12O4 PFVPJOAAHSOENR-UHFFFAOYSA-N COc1cc(C)c(c(c1)O)C(=O)OC InChI=1S/C10H12O4/c1-6-4-7(13-2)5-8(11)9(6)10(12)14-3/h4-5,11H,1-3H3 methyl 2-hydroxy-4-methoxy-6-methylbenzoate 196.07 596344 CHEMBL1595401 BXGC0023548 m-Tolyl isocyanate C8H7NO CPPGZWWUPFWALU-UHFFFAOYSA-N O=C=Nc1cccc(c1)C InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3 1-isocyanato-3-methylbenzene 133.05 69303 BXGC0023549 8,10,12-trihydroxy-3-methoxy-1-methyl-6,11-dioxo-tetracene-2-carboxylic Acid C21H14O8 DDDYQSFRRIYBIP-UHFFFAOYSA-N COc1cc2cc3C(=O)c4cc(O)cc(c4C(=O)c3c(c2c(c1C(=O)O)C)O)O InChI=1S/C21H14O8/c1-7-14-8(4-13(29-2)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(22)6-12(16)23/h3-6,22-23,25H,1-2H3,(H,27,28) 8,10,12-trihydroxy-3-methoxy-1-methyl-6,11-dioxotetracene-2-carboxylic acid 394.07 10385939 BXGC0023550 n.a C15H24 JUQGWBAOQUBVFP-IPYPFGDCSA-N CC1=C[C@@H]2C(=CC1)[C@H](C)CC[C@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m1/s1 204.19 BXGC0023551 hydrindane C9H16 BNRNAKTVFSZAFA-DTORHVGOSA-N C1CC[C@H]2[C@@H](C1)CCC2 InChI=1S/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+ (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene 124.13 643587 BXGC0023552 Vincetoxicoside A C27H30O16 OTUCXMIQUNROBJ-JFNZIVIESA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 610.15 25080064 BXGC0023553 Carvenone C10H16O RLYSXAZAJUMULG-UHFFFAOYSA-N O=C1C=C(CCC1C)C(C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h6-8H,4-5H2,1-3H3 6-methyl-3-propan-2-ylcyclohex-2-en-1-one 152.12 10363 BXGC0023554 n.a C18H14O8 JAPFERUNJJAJSP-WXUKJITCSA-N O/C(=C(\c1ccc(cc1)O)/C(=O)O)/C(=C(/c1ccc(cc1)O)\C(=O)O)/O InChI=1S/C18H14O8/c19-11-5-1-9(2-6-11)13(17(23)24)15(21)16(22)14(18(25)26)10-3-7-12(20)8-4-10/h1-8,19-22H,(H,23,24)(H,25,26)/b15-13+,16-14+ 358.07 BXGC0023555 Gerontoxanthone G C23H24O6 IBAHQFUORXONGI-UHFFFAOYSA-N CC(=CCc1cc2c(c(c1O)O)oc1c(c2=O)c(O)c2c(c1)OC(C2(C)C)C)C InChI=1S/C23H24O6/c1-10(2)6-7-12-8-13-19(25)16-14(29-22(13)21(27)18(12)24)9-15-17(20(16)26)23(4,5)11(3)28-15/h6,8-9,11,24,26-27H,7H2,1-5H3 4,8,9-trihydroxy-2,3,3-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one 396.16 14412268 CHEMBL479107 BXGC0023556 Taiwanin F C20H28O4 BJDDFWYEMCOHPH-AVYPCKFXSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2c(O)c(c(c1)C(C)C)O)C InChI=1S/C20H28O4/c1-10(2)11-8-12-13(21)9-14-19(3,4)15(22)6-7-20(14,5)16(12)18(24)17(11)23/h8,10,14-15,22-24H,6-7,9H2,1-5H3/t14-,15-,20-/m0/s1 (2S,4aS,10aR)-2,5,6-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 332.2 13970371 BXGC0023557 Melianodiol C30H48O5 AOVNJUKMQOLLCG-RORBBFRLSA-N O[C@@H]1OC(CC1[C@@H]1CC[C@]2([C@@]1(C)CCC1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)[C@H](C(O)(C)C)O InChI=1S/C30H48O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-22,24-25,32-34H,9-16H2,1-7H3/t17?,18-,19?,21?,22?,24+,25+,28+,29-,30+/m0/s1 (10R,13S,14S,17S)-17-[(2R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 488.35 10028469 BXGC0023558 arctigenic acid C21H26O7 WFRZWIDPAWVEAS-JKSUJKDBSA-N OC[C@@H]([C@H](C(=O)O)Cc1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)OC InChI=1S/C21H26O7/c1-26-18-7-5-13(11-20(18)28-3)8-15(12-22)16(21(24)25)9-14-4-6-17(23)19(10-14)27-2/h4-7,10-11,15-16,22-23H,8-9,12H2,1-3H3,(H,24,25)/t15-,16+/m0/s1 (2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid 390.17 102397297 BXGC0023559 gigartinine C7H15N5O3 XUQOUAIMZATHGP-BYPYZUCNSA-N NC(=N)NC(=NCCC[C@@H](C(=O)O)N)O InChI=1S/C7H15N5O3/c8-4(5(13)14)2-1-3-11-7(15)12-6(9)10/h4H,1-3,8H2,(H,13,14)(H5,9,10,11,12,15)/t4-/m0/s1 (2S)-2-amino-5-(diaminomethylidenecarbamoylamino)pentanoic acid 217.12 192847 BXGC0023560 8-hydroxypinoresinol C20H22O7 CICMVLOHBZPXIT-WNISUXOKSA-N COc1cc(ccc1O)[C@H]1OC[C@]2([C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O)O InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18-,19-,20-/m1/s1 (3R,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol 374.14 3010930 CHEMBL471274 BXGC0023561 Allohimachalol C15H26O ZLJPQFLGGAYZAN-UMVBOHGHSA-N CC1=C[C@@H]2C(C)(C)CCC[C@]2([C@@H](CC1)O)C InChI=1S/C15H26O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12-13,16H,5-9H2,1-4H3/t12-,13-,15-/m1/s1 (4aR,9R,9aR)-4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo[7]annulen-9-ol 222.2 10585158 BXGC0023562 Funiculosic acid C9H8O5 PZYGVOINJXUCCU-UHFFFAOYSA-N O=Cc1c(cc(c(c1O)C)O)C(=O)O InChI=1S/C9H8O5/c1-4-7(11)2-5(9(13)14)6(3-10)8(4)12/h2-3,11-12H,1H3,(H,13,14) 2-formyl-3,5-dihydroxy-4-methylbenzoic acid 196.04 15726673 BXGC0023563 (8R,8'r,9S)-4,4',9-Trihydroxy-3,3'-Dimethoxy-9,9'-Epoxylignan C20H24O6 AQTZWMJGAOIWFV-MDOVXXIYSA-N COc1cc(ccc1O)C[C@H]1[C@@H](O)OC[C@@H]1Cc1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,20-23H,7-8,11H2,1-2H3/t14-,15+,20-/m0/s1 (2S,3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol 360.16 45481967 CHEMBL584197 BXGC0023564 2-Propylthiophene C7H10S BTXIJTYYMLCUHI-UHFFFAOYSA-N CCCc1cccs1 InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3 2-propylthiophene 126.05 73771 BXGC0023565 METHYL LINOLENATE C19H32O2 DVWSXZIHSUZZKJ-UHFFFAOYSA-N CCC=CCC=CCC=CCCCCCCCC(=O)OC InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3 methyl octadeca-9,12,15-trienoate 292.24 9316 BXGC0023566 n.a C17H18O5 UGVXSPQTKDXQEE-GFCCVEGCSA-N COC(=O)c1c2C[C@@H](O)C(Oc2c2c(c1O)cccc2)(C)C InChI=1S/C17H18O5/c1-17(2)12(18)8-11-13(16(20)21-3)14(19)9-6-4-5-7-10(9)15(11)22-17/h4-7,12,18-19H,8H2,1-3H3/t12-/m1/s1 302.12 BXGC0023567 5-Cinnamoyl-9,10-diacetyltaxicin I C33H40O9 FFNIJPKAAWGXFJ-CLBJOLCOSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)C(=O)C[C@](C2(C)C)([C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)OC(=O)/C=C/c1ccccc1)O)O InChI=1S/C33H40O9/c1-18-23(36)17-33(39)29(38)27-19(2)24(42-25(37)14-13-22-11-9-8-10-12-22)15-16-32(27,7)30(41-21(4)35)28(40-20(3)34)26(18)31(33,5)6/h8-14,24,27-30,38-39H,2,15-17H2,1,3-7H3/b14-13+/t24-,27-,28+,29-,30-,32+,33+/m0/s1 580.27 5315896 BXGC0023568 n.a C39H78O5 SNTNQUYSMCRJRJ-KJRSCRFXSA-N C[C@H](CCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O)C)O InChI=1S/C39H78O5/c1-34(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35(2)43-39-38(42)33-37(41)36(3)44-39/h34-42H,4-33H2,1-3H3/t34-,35+,36+,37-,38-,39-/m1/s1 626.58 BXGC0023569 Senecionanium, 12,14-bis(acetyloxy)-8-hydroxy-4-methyl-11,16-dioxo-, (12.xi.,13.xi.)- C23H32NO9 UJFFAMMZKASLBJ-REZTVBANSA-N C/C=C\1/C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C InChI=1S/C23H32NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19,29H,9-12H2,1-6H3/q+1/b17-7+ 466.21 5379437 BXGC0023570 uncarine A C21H24N2O4 JMIAZDVHNCCPDM-DQDWJNSRSA-N COC(=O)C1=CO[C@@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@]21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21+/m1/s1 methyl (1R,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 188999 CHEMBL2355088 BXGC0023571 Cyanidin C15H10O6 NIPNPECHKPMAOO-UHFFFAOYSA-M O=c1cc2oc(c3ccc(c(c3)O)[O-])c(cc2c(c1)O)O InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6,17-20H/p-1 4-(3,5-dihydroxy-7-oxochromen-2-yl)-2-hydroxyphenolate 285.04 25202542 BXGC0023572 n.a C31H40O10 LOZCNNJQVGZXFP-RGJMKHISSA-N C=C[C@]1(C)C[C@H](O)[C@@H]2[C@](C1=O)(O)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)C)[C@@H](C1(C)C)O InChI=1S/C31H40O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(35)22(40-17(3)33)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,19-25,34-35,38H,1,14-15H2,2-7H3/t19-,20+,21-,22+,23-,24-,25+,29+,30+,31+/m0/s1 572.26 BXGC0023573 Gypenoside LXXII C48H82O18 ZVPGJILNRVROHY-WJRKXRQXSA-N OC[C@H]1O[C@@H](O[C@](C2CC[C@@]3(C2C(O)CC2C3(C)CCC3C2(CO)CCC(C3(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O18/c1-22(2)10-9-14-47(8,66-43-40(60)36(56)33(53)26(19-49)63-43)24-11-15-46(7)31(24)25(51)18-29-45(46,6)16-12-28-44(4,5)30(13-17-48(28,29)21-50)65-42-39(59)37(57)34(54)27(64-42)20-61-41-38(58)35(55)32(52)23(3)62-41/h10,23-43,49-60H,9,11-21H (2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(14R)-12-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17 946.55 11968548 BXGC0023574 (1S,2S,4R,8S)-p-Menthane-2,8,9-triol C10H20O3 QOYJDVFOAJUXAR-QCLAVDOMSA-N OC[C@]([C@@H]1CC[C@@H]([C@H](C1)O)C)(O)C InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8+,9-,10+/m0/s1 (2S)-2-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol 188.14 21593211 BXGC0023575 2,3-Dihydroxy-4-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]phenyl 4-O,6-O-diacetyl-beta-D-glucopyranoside C25H26O13 WUHZXXXUMJNFRO-GBHKBDBMSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)O)O InChI=1S/C25H26O13/c1-11(26)35-10-19-24(36-12(2)27)22(33)23(34)25(38-19)37-18-8-5-14(20(31)21(18)32)15(28)6-3-13-4-7-16(29)17(30)9-13/h3-9,19,22-25,29-34H,10H2,1-2H3/b6-3+/t19-,22-,23-,24-,25-/m1/s1 [(2R,3S,4R,5R,6S)-3-acetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-2-yl]methyl acetate 534.14 10840030 BXGC0023576 SUTHERLANDIOSIDE B C36H60O10 TZQVQOSZDDCXGL-BRSOWDSUSA-N OC[C@H]1O[C@@H](OC([C@H](CC[C@H]([C@H]2CC[C@@]3([C@]2(C)CC[C@@]24[C@H]3[C@@H](O)C[C@@H]3[C@]4(C2)C(=O)C[C@H](C3(C)C)O)C)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O10/c1-18(8-9-23(39)32(4,5)46-30-28(44)27(43)26(42)21(16-37)45-30)19-10-11-34(7)29-20(38)14-22-31(2,3)24(40)15-25(41)36(22)17-35(29,36)13-12-33(19,34)6/h18-24,26-30,37-40,42-44H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,24-,26-,27+,28-,29+,30+, 652.42 25137458 CHEMBL450215 BXGC0023577 Scopoline C8H13NO2 MEGPURSNXMUDAE-LTHVNZCTSA-N CN1C2CC3C[C@H]1C(C2O)O3 InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4?,5?,6-,7?,8?/m0/s1 155.09 6708684 BXGC0023578 14-Acethyltalatisamine C26H41NO6 ZHYCSYOPFIUANO-LTPKDCRKSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC InChI=1S/C26H41NO6/c1-6-27-12-24(13-30-3)8-7-20(32-5)26-16-9-15-18(31-4)11-25(29,17(23(26)27)10-19(24)26)21(16)22(15)33-14(2)28/h15-23,29H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25+,26-/m1/s1 463.29 101622120 BXGC0023579 kakkalide C28H32O15 QTVAYNGFFDZGDR-CIJVEFAYSA-N COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)OC InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)13-8-39-15-7-16(26(38-2)22(33)18(15)19(13)30)42-28-25(36)23(34)21(32)17(43-28)10-41-27-24(35)20(31)14(29)9-40-27/h3-8,14,17,20-21,23-25,27-29,31-36H,9-10H2,1-2H3/t14-,17-,20+,21-,23+,24-,25-,27+,28-/m1/s1 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 608.17 5490351 BXGC0023580 (20S)-20-Acetoxypregn-4-ene-3,16-dione C23H32O4 JIYCHSGWJICLGK-XVAGRUKYSA-N CC(=O)O[C@H]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C23H32O4/c1-13(27-14(2)24)21-20(26)12-19-17-6-5-15-11-16(25)7-9-22(15,3)18(17)8-10-23(19,21)4/h11,13,17-19,21H,5-10,12H2,1-4H3/t13-,17+,18-,19-,21-,22-,23-/m0/s1 [(1S)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate 372.23 91597955 BXGC0023581 Odoratin C17H14O6 BYNYZQQDQIQLSO-UHFFFAOYSA-N COc1ccc(cc1O)c1coc2c(c1=O)cc(c(c2)O)OC InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)11-8-23-15-7-13(19)16(22-2)6-10(15)17(11)20/h3-8,18-19H,1-2H3 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one 314.08 13965473 50441625 CHEMBL469824 BXGC0023582 n.a C11H17N3O5 XKPWNEDMIHIMHY-YXACIJIASA-O [NH2+]=C1N[C@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@@H]([C@@H](C2)C)OC(=O)[C@H]3O InChI=1S/C11H17N3O5/c1-3-2-4-8(17)13-10(12)14-11(4)6(15)5(3)19-9(18)7(11)16/h3-8,15-17H,2H2,1H3,(H3,12,13,14)/p+1/t3-,4-,5-,6-,7-,8-,11-/m1/s1 272.12 BXGC0023583 4-epi-niga-ichigoside C36H58O11 WKKBYJLXSKPKSC-ODKSJRHRSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)CO)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,3 666.4 134693040 BXGC0023584 n.a C25H36O8 IQWHMZWVTALWMV-PMZTZJADSA-N C/C=C(\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@H](C)[C@@H](O)[C@H]1[C@H]([C@H]2O)C(=C)C(=O)O1)C)OC(=O)CC(C)C)/C InChI=1S/C25H36O8/c1-8-12(4)23(29)31-15-10-16(32-17(26)9-11(2)3)25(7)19(15)14(6)20(27)21-18(22(25)28)13(5)24(30)33-21/h8,11,14-16,18-22,27-28H,5,9-10H2,1-4,6-7H3/b12-8-/t14-,15-,16+,18+,19+,20+,21+,22+,25+/m0/s1 464.24 BXGC0023585 n.a C17H28O2 PRNJXUQTUSFYLV-VMEIHUARSA-N C=C[C@](OC(=O)C)(CC/C=C(/CCC=C(C)C)\C)C InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+/t17-/m0/s1 [(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate 264.21 36690531 BXGC0023586 Morolic Acid C30H48O3 RGZSSKBTFGNUCG-VNTGHVHSSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid 456.36 489944 50391854 CHEMBL463665 BXGC0023587 n.a C32H38O19 JLJZGHVDFHBFQD-MMAFLDDQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2OC[C@]([C@H]2O)(O)CO)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C32H38O19/c33-6-14-19(38)22(41)24(43)28(49-14)17-21(40)16-12(37)5-13(10-1-3-11(36)4-2-10)48-26(16)18(29-25(44)23(42)20(39)15(7-34)50-29)27(17)51-31-30(45)32(46,8-35)9-47-31/h1-5,14-15,19-20,22-25,28-31,33-36,38-46H,6-9H2/t14-,15-,19-,20-,22+,23+, 726.2 BXGC0023588 n.a C19H26O4 WZARJDNCMPIIMI-CHWSQXEVSA-N CC[C@H](C(=O)O[C@@H](c1cc2C=CC(Oc2cc1OC)(C)C)C)C InChI=1S/C19H26O4/c1-7-12(2)18(20)22-13(3)15-10-14-8-9-19(4,5)23-16(14)11-17(15)21-6/h8-13H,7H2,1-6H3/t12-,13-/m1/s1 318.18 BXGC0023589 n.a C12H20O2 PNVMLBOKJWXOBH-SNVBAGLBSA-N CC(CCCCC1=C[C@H](OC1=O)C)C InChI=1S/C12H20O2/c1-9(2)6-4-5-7-11-8-10(3)14-12(11)13/h8-10H,4-7H2,1-3H3/t10-/m1/s1 196.15 BXGC0023590 n.a C30H48O4 NZCULBURCGAPSF-QMNXFDJWSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21+,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 472.36 BXGC0023591 n.a C21H20N2O4 WTWCPWQXRBJBIQ-LLVKDONJSA-N CC[C@@H]1CN2CCc3c(C2=C2C1=C(C=O)C(=O)O2)[nH]c1c3c(OC)ccc1 InChI=1S/C21H20N2O4/c1-3-11-9-23-8-7-12-17-14(5-4-6-15(17)26-2)22-18(12)19(23)20-16(11)13(10-24)21(25)27-20/h4-6,10-11,22H,3,7-9H2,1-2H3/t11-/m1/s1 364.14 BXGC0023592 (R)-(-)-2-Pentanol C5H12O JYVLIDXNZAXMDK-RXMQYKEDSA-N CCC[C@H](O)C InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1 (2R)-pentan-2-ol 88.09 7014876 BXGC0023593 3,5,6,7,3',4',5'-Heptamethoxyflavone C22H24O9 SHRSLVWLFNSTLK-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)OC InChI=1S/C22H24O9/c1-24-13-8-11(9-14(25-2)19(13)27-4)18-22(30-7)17(23)16-12(31-18)10-15(26-3)20(28-5)21(16)29-6/h8-10H,1-7H3 3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 432.14 389001 CHEMBL3109440 BXGC0023594 n.a C15H20O5 UKXGHOZXFVBGQS-OHRMPQDESA-N C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)/C=C/C(=O)[C@]1([C@@H]2O1)C InChI=1S/C15H20O5/c1-8-9-4-6-14(2,18)7-5-10(16)15(3)12(20-15)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/b7-5+/t8-,9+,11+,12-,14-,15+/m1/s1 280.13 BXGC0023595 n.a C20H26O7 BBDICNGPTGOCAK-NFIGITGFSA-N OCC[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CC/C=C/C#CC#CC#CC InChI=1S/C20H26O7/c1-2-3-4-5-6-7-8-9-10-11-15(12-13-21)26-20-19(25)18(24)17(23)16(14-22)27-20/h8-9,15-25H,10-14H2,1H3/b9-8+/t15-,16-,17-,18+,19-,20-/m1/s1 378.17 BXGC0023596 8-chlorogoniodiol C13H13ClO3 MSNHEIXAOKHXKK-RTXFEEFZSA-N O=C1C=CC[C@@H](O1)[C@@H]([C@@H](c1ccccc1)Cl)O InChI=1S/C13H13ClO3/c14-12(9-5-2-1-3-6-9)13(16)10-7-4-8-11(15)17-10/h1-6,8,10,12-13,16H,7H2/t10-,12-,13+/m1/s1 (2R)-2-[(1S,2R)-2-chloro-1-hydroxy-2-phenylethyl]-2,3-dihydropyran-6-one 252.06 10988787 BXGC0023597 n.a C27H44O6 BCOCYZFBZDJHOV-YUKSPCHPSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2[C@@H](/C=C/[C@H](CC(=O)O)C)C)C)C InChI=1S/C27H44O6/c1-15(11-23(31)32)5-6-16(2)20-13-21(29)24-18-12-22(30)27(33)14-17(28)7-10-26(27,4)19(18)8-9-25(20,24)3/h5-6,15-22,24,28-30,33H,7-14H2,1-4H3,(H,31,32)/b6-5+/t15-,16-,17+,18-,19+,20-,21+,22-,24-,25-,26-,27+/m1/s1 (E,3S,6R)-3-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoic acid 464.31 21634650 BXGC0023598 Mangicrocin C46H52O18 NCWGUSGGDZUCES-BMPAEULOSA-N OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C\C=C(\C=C\C=C(\C(=O)OC[C@@H]2C[C@H]([C@H]([C@@H]([C@H]2O)O)O)c2c(O)cc3c(c2O)c(=O)c2c(o3)cc(c(c2)O)O)/C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H52O18/c1-21(9-5-6-10-22(2)12-8-14-24(4)45(60)64-46-43(58)42(57)39(54)33(19-47)63-46)11-7-13-23(3)44(59)61-20-25-15-27(38(53)41(56)36(25)51)34-30(50)18-32-35(40(34)55)37(52)26-16-28(48)29(49)17-31(26)62-32/h5-14,16-18,25,27,33,36,38-39,41-43,4 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-5-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)cyclohexyl]methyl] (2E,4E,6E,8Z,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioat 892.32 11972403 BXGC0023599 multiflorenol C30H50O ZDFUASMRJUVZJP-GIIHIBIBSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1 (3S,4aR,6aS,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 426.39 12312990 BXGC0023600 4a-carbinolamine tetrahydrobiopterin C9H13N5O3 ZHQJVZLJDXWFFX-RPDRRWSUSA-N C[C@@H]([C@@H]([C@H]1CN=c2c(=N1)c(O)nc(=N)[nH]2)O)O InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-6,7-dihydro-1H-pteridin-4-one 239.1 135398653 DB02562 H2B BXGC0023601 1,4abeta,7alpha,8abeta-Tetramethyl-3alpha,4beta,5beta,9beta-tetrahydroxy-6alpha,8alpha-(epoxymethano)-2,3,4,4a,4balpha,5,6,7,8,8a,9,10-dodecahydrophenanthrene-10,11-dione C19H26O7 FOZORDLHHZVDRJ-HFZVJSDDSA-N O[C@H]1CC(=C2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1([C@H](C2=O)O)C)[C@H]3C)C InChI=1S/C19H26O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h7-8,10,12-16,20,22-24H,5H2,1-4H3/t7-,8+,10-,12+,13-,14-,15-,16+,18+,19+/m1/s1 366.17 44612898 CHEMBL1081234 BXGC0023602 Suffruticoside B C27H32O16 IIYNOSFQRKUHOL-FZOOHXBBSA-N COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)C InChI=1S/C27H32O16/c1-11(29)14-4-3-13(38-2)7-17(14)41-25-21(34)20(33)22(43-24(36)12-5-15(30)19(32)16(31)6-12)18(42-25)8-39-26-23(35)27(37,9-28)10-40-26/h3-7,18,20-23,25-26,28,30-35,37H,8-10H2,1-2H3/t18-,20-,21-,22-,23+,25-,26-,27-/m1/s1 [(2R,3S,4R,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate 612.17 10258205 BXGC0023603 n.a C20H40O2 KDJDYRMHRJLXAB-CMKODMSKSA-N OC[C@H](C(=C)CCC[C@H](CCC[C@H](CCCC(C)C)C)C)O InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)20(22)15-21/h16-18,20-22H,5-15H2,1-4H3/t17-,18-,20+/m0/s1 312.3 BXGC0023604 5,7-dihydroxy-8-(2-methylbutanoyl)-6-[(E)-3,7-dimethylocta-2,6-dienyl]-4-phenyl-2H-chromen-2-one C30H34O5 DDEGGXJLPSRCOB-XSFVSMFZSA-N C/C(=C\Cc1c(O)c(C(=O)CC(C)C)c2c(c1O)c(cc(=O)o2)c1ccccc1)/CCC=C(C)C InChI=1S/C30H34O5/c1-18(2)10-9-11-20(5)14-15-22-28(33)26-23(21-12-7-6-8-13-21)17-25(32)35-30(26)27(29(22)34)24(31)16-19(3)4/h6-8,10,12-14,17,19,33-34H,9,11,15-16H2,1-5H3/b20-14+ 474.24 23250952 50330759 CHEMBL1277773 BXGC0023605 2-Methyl-1,1-Dioxo-1,2-Benzothiazol-3-One C8H7NO3S DDIIAJRLFATEEE-UHFFFAOYSA-N O=C1c2ccccc2S(=O)(=O)N1C InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one 197.01 27290 CHEMBL131790 BXGC0023606 Ventilagolin C17H16O7 VFGPLQKPHMEUAJ-UHFFFAOYSA-N COC1=C(O)c2c(C(=O)C1=O)c(O)c1c(c2OC)C=C(OC1C)C InChI=1S/C17H16O7/c1-6-5-8-9(7(2)24-6)12(18)10-11(16(8)22-3)14(20)17(23-4)15(21)13(10)19/h5,7,18,20H,1-4H3 6,10-dihydroxy-5,7-dimethoxy-1,3-dimethyl-1H-benzo[g]isochromene-8,9-dione 332.09 5315180 BXGC0023607 n.a C54H80O19 RCXBEKAKPNDGDI-VOLJIARNSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C54H80O19/c1-27-45(58)37(63-8)24-43(65-27)71-47-29(3)67-42(23-36(47)57)73-48-30(4)68-44(25-38(48)64-9)72-46-28(2)66-41(22-35(46)56)69-34-16-17-50(6)33(21-34)15-18-53(61)39(50)26-40(70-49(59)32-13-11-10-12-14-32)51(7)52(60,31(5)55)19-20-54(51,53)6 1032.53 BXGC0023608 Blestrianol C C37H30O7 NVEGZMSJPQXCSE-UHFFFAOYSA-N COc1cc(O)c(c2c1c1cc(c(cc1CC2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC)Cc1ccc(cc1)O InChI=1S/C37H30O7/c1-43-33-17-31(41)28(13-19-3-7-22(38)8-4-19)25-10-5-21-15-30(40)29(16-27(21)37(25)33)35-26-11-6-20-14-23(39)9-12-24(20)36(26)34(44-2)18-32(35)42/h3-4,6-9,11-12,14-18,38-42H,5,10,13H2,1-2H3 1-[2,7-dihydroxy-8-[(4-hydroxyphenyl)methyl]-5-methoxy-9,10-dihydrophenanthren-3-yl]-4-methoxyphenanthrene-2,7-diol 586.2 14863077 BXGC0023609 8-epi-Ivangustin C15H20O3 BGEGQRAHHFWWJT-PWFNVNMYSA-N CC1=C2CC3C(C[C@]2([C@@H](CC1)O)C)OC(=O)C3=C InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10,12-13,16H,2,4-7H2,1,3H3/t10?,12?,13-,15-/m1/s1 (8R,8aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one 248.14 102032677 BXGC0023610 2-Cinnamoyl-glucose C15H18O7 POOVYWIYTSHEES-QHAFYCPUSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15-/m1/s1 [(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate 310.11 11972309 BXGC0023611 cori ester C6H13O9P HXXFSFRBOHSIMQ-GASJEMHNSA-N OC[C@H]1OC(OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate 260.03 439165 BXGC0023612 Taiwanin C C20H12O6 YMGOOHXUOWZQOE-UHFFFAOYSA-N O=C1OCc2c1c(c1ccc3c(c1)OCO3)c1c(c2)cc2c(c1)OCO2 InChI=1S/C20H12O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-6H,7-9H2 5-(1,3-benzodioxol-5-yl)-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 348.06 363127 50280971 CHEMBL65755 BXGC0023613 Gypenoside XLVI C48H82O19 VENRSYBHHVDBDC-YETCIKTFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-14-47(7)30(22)23(52)16-29-45(5)17-24(53)40(44(3,4)28(45)12-15-46(29,47)6)66-43-39(36(59)33(56)27(20-51)64-43)65-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecah 962.55 76320987 CHEMBL3099571 BXGC0023614 Annonareticin C37H66O7 YTNITZKJMNVDSE-DYOBRDCBSA-N CCCCCCCCCC[C@@H]([C@H]1CCC(O1)[C@H]1CCC(O1)[C@@H](CCCCCCCCCCCC(C1=CC(OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-15-18-21-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)22-19-16-13-10-8-9-12-14-17-20-30(38)29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28?,30?,31-,32+,33+,34?,35?,36+/m0/s1 4-[(13R)-1,13-dihydroxy-13-[(5R)-5-[(5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 5319136 BXGC0023615 8-Acetoxyelemol C17H28O3 OVOINWQJBHVFGP-QBYUYEEZSA-N C=C[C@]1(C)C[C@H](OC(=O)C)[C@H](C[C@H]1C(=C)C)C(O)(C)C InChI=1S/C17H28O3/c1-8-17(7)10-15(20-12(4)18)14(16(5,6)19)9-13(17)11(2)3/h8,13-15,19H,1-2,9-10H2,3-7H3/t13-,14-,15-,17+/m0/s1 [(1S,2S,4S,5S)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexyl] acetate 280.2 14138886 BXGC0023616 n.a C30H52O3 RQBNSDSKUAGBOI-HXDGROSGSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23-,24+,27+,28-,29-,30-/m1/s1 460.39 BXGC0023617 Alkaloid A C18H25NO5 GOENJWUGVSLZDQ-JBWWEBJPSA-N C/C=C(\C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C/C)/CO)/C InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5+ [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate 335.17 5372257 BXGC0023618 n.a C74H120O37 BWRRQLLLUYJSQV-KZDOPSKVSA-N O[C@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@H]([C@@H]1O)CO[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@@H]3[C@]([C@@]2(CC1)C)(C)CC[C@@H]1 InChI=1S/C74H120O37/c1-27-40(79)46(85)52(91)60(102-27)100-25-36-45(84)48(87)59(110-64-54(93)49(88)56(28(2)103-64)107-63-55(94)57(34(78)24-98-63)108-61-50(89)41(80)31(75)21-96-61)67(105-36)111-68(95)74-18-16-69(3,4)20-30(74)29-10-11-38-71(7)14-13-39(70(5,6 1600.75 BXGC0023619 Bicolosin B C31H38O4 HIFJVFRJNUZYGI-NVKVKWIFSA-N C/C(=C\Cc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1cc(c(c2CC=C(C)C)O)C)/CCC=C(C)C InChI=1S/C31H38O4/c1-18(2)8-7-9-20(5)11-12-22-15-25-28(16-27(22)32)34-17-26-24-14-21(6)29(33)23(13-10-19(3)4)30(24)35-31(25)26/h8,10-11,14-16,26,31-33H,7,9,12-13,17H2,1-6H3/b20-11+/t26-,31-/m0/s1 (6aR,11aR)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 474.28 56665359 50355211 CHEMBL1835716 BXGC0023620 rorifone C11H21NO2S OKNKACRVIGPQAW-UHFFFAOYSA-N N#CCCCCCCCCCS(=O)(=O)C InChI=1S/C11H21NO2S/c1-15(13,14)11-9-7-5-3-2-4-6-8-10-12/h2-9,11H2,1H3 10-methylsulfonyldecanenitrile 231.13 3033049 BXGC0023621 Apocynoside I C19H30O9 UBPXJBQKHFQSGI-CDPGZDAZSA-N OC[C@H]1O[C@@H](OCC2=CC(=O)CC([C@@]2(O)/C=C/[C@@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O9/c1-10(21)4-5-19(26)11(6-12(22)7-18(19,2)3)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t10-,13+,14+,15-,16+,17+,19+/m0/s1 (4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 402.19 11825585 BXGC0023622 Cerrosillin C19H18O6 OVNSWJOCOLCOSB-UHFFFAOYSA-N COc1cc(OC)cc(c1)c1cc(=O)c2c(o1)ccc(c2OC)OC InChI=1S/C19H18O6/c1-21-12-7-11(8-13(9-12)22-2)17-10-14(20)18-15(25-17)5-6-16(23-3)19(18)24-4/h5-10H,1-4H3 2-(3,5-dimethoxyphenyl)-5,6-dimethoxychromen-4-one 342.11 44257600 BXGC0023623 n.a C20H33BrO DOQDXPQNPHVLQP-NIMBFUQJSA-N C=C[C@@](CC[C@H]1C(=CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)Br)C)(O)C InChI=1S/C20H33BrO/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7-8,15-17,22H,1,9-13H2,2-6H3/t15-,16+,17+,19-,20-/m0/s1 368.17 BXGC0023624 n.a C20H26O2 ICHUYVQVMBIVAB-WOJBJXKFSA-N Cc1c2CC[C@@]3([C@](c2cc2c1cco2)(C)CCCC3(C)C)O InChI=1S/C20H26O2/c1-13-14-6-10-20(21)18(2,3)8-5-9-19(20,4)16(14)12-17-15(13)7-11-22-17/h7,11-12,21H,5-6,8-10H2,1-4H3/t19-,20-/m1/s1 298.19 BXGC0023625 n.a C55H96O6 GKCYGRILHBDPJL-MBCKKVCHSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C=C\C=C/CCCC InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h13,16-17,19-20,22,25-28,52H,4-12,14-15,18,21,23-24,29-51H2,1- 852.72 BXGC0023626 nepetalactol C10H16O2 OJGPEAXUHQRLNC-JZKKDOLYSA-N C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1 (1R,4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol 168.12 442438 BXGC0023627 DELPHIN C27H30O17 XCTGXGVGJYACEI-XDBCTHHXSA-O OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(CO)[C@H](C(C2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)C([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16?,17?,19-,20-,21+,22?,23?,24?,26-,27- (3S,4S,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol 628.16 44256888 BXGC0023628 n.a C31H52O3 JUSIDDXFEXDQLL-RJHFDTAVSA-N CO[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H]([C@]3(C)CO)O)C1)C)C InChI=1S/C31H52O3/c1-27(2)22-12-15-28(3)18-20-8-10-24-29(4,16-13-25(33)31(24,6)19-32)21(20)9-11-23(28)30(22,5)17-14-26(27)34-7/h8,21-26,32-33H,9-19H2,1-7H3/t21-,22+,23+,24+,25+,26-,28-,29+,30-,31+/m0/s1 472.39 BXGC0023629 (E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide C20H31NO OIPHBJBKSAKTTI-IVZWYUIFSA-N CCCCCC#C/C=C/C=C/CC/C=C/C(=NCC(C)C)O InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/b11-10+,13-12+,17-16+ (2E,6E,8E)-N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide 301.24 5281152 BXGC0023630 Sollasin D C20H28O3 NCBOYBRBUGFNGR-RRHMOEORSA-N COc1cc(/C=C(/CC[C@@]2(C)[C@H](C)CCC=C2C)\C)oc(=O)c1 InChI=1S/C20H28O3/c1-14(11-18-12-17(22-5)13-19(21)23-18)9-10-20(4)15(2)7-6-8-16(20)3/h7,11-13,16H,6,8-10H2,1-5H3/b14-11+/t16-,20-/m1/s1 4-methoxy-6-[(E)-2-methyl-4-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one 316.2 10335934 CHEMBL483420 BXGC0023631 (2S)-2-Amino-3-(2-Aminoethoxy)Propanoic Acid C5H12N2O3 SLTGLTLBIVDQKE-BYPYZUCNSA-N N[C@H](C(=O)O)COCCN InChI=1S/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 (2S)-2-amino-3-(2-aminoethoxy)propanoic acid 148.08 160555 CHEMBL1234985 BXGC0023632 n.a C29H34O17 CILLXFBAACIQNS-UHCRSMKJSA-O OC[C@@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)c([o+]3)c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,2 656.2 BXGC0023633 Kamebanin C20H30O4 VSDVMWBRICFVRW-BIGDWJEQSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)13(18(2,3)8-7-14(19)21)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1 334.21 12004580 CHEMBL472437 BXGC0023634 asperuloside C18H22O11 IBIPGYWNOBGEMH-OXCTZAMMSA-N OC[C@H]1OC(OC2OC=C3C4C2C(=CC4OC3=O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9?,10-,11?,12?,13-,14+,15-,17?,18?/m1/s1 414.12 5351518 BXGC0023635 n.a C46H43NO18 BYRCKZGAZLSMGB-VXEQMVNTSA-N CC(=O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(=O)oc2c(c1O)ccc(c2)O)c1ccc2c(c1O)[C@H](O)[C@]13[C@](C2=O)(O1)[C@]1(O)C(=O)C=C(C[C@@]1(C[C@@H]3O)O)C InChI=1S/C46H43NO18/c1-21-16-31(50)45(60)43(59,19-21)20-32(51)44-41(57)35-27(40(56)46(44,45)65-44)15-14-25(37(35)54)29-18-30(39(22(2)61-29)62-23(3)48)63-34(53)11-9-7-5-4-6-8-10-33(52)47-36-38(55)26-13-12-24(49)17-28(26)64-42(36)58/h4-17,22,29-30,32,39,41, 897.25 BXGC0023636 Berbikonol C32H40O11 ABIOAIYWIAGXDZ-JZQDODDWSA-N OCCCc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)OC)O)CO InChI=1S/C32H40O11/c1-37-23-9-8-19(13-24(23)38-2)29(36)28(17-35)42-32-26(40-4)14-20(15-27(32)41-5)30-22(16-34)21-11-18(7-6-10-33)12-25(39-3)31(21)43-30/h8-9,11-15,22,28-30,33-36H,6-7,10,16-17H2,1-5H3/t22-,28-,29+,30+/m1/s1 (1S,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol 600.26 52918303 CHEMBL1760588 BXGC0023637 5-Hydroxy-2-Methylchromone-7-O-Rutinoside C22H28O14 JYIVYVFUUKYCSU-GCCWPOOFSA-N Cc1cc(=O)c2c(o1)cc(c(c2O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H28O14/c1-6-3-8(23)12-9(33-6)4-10(14(25)16(12)27)35-22-20(31)18(29)15(26)11(36-22)5-32-21-19(30)17(28)13(24)7(2)34-21/h3-4,7,11,13,15,17-22,24-31H,5H2,1-2H3/t7-,11+,13-,15+,17+,18-,19+,20+,21+,22+/m0/s1 5,6-dihydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 516.15 44139363 CHEMBL562227 BXGC0023638 Ginsenoside Rb3 C53H90O22 VMFHKVMQSYOBAV-NZYAIYEVSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-48-44(40(64)36(60)28(20-55)71-48)74-47-43(67)38(62)35(59)27(19-54)70-47)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-46-42(66)39(63)37(61)29(72-46)22-69-45-41(65)34(58)26(57)21-6 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-2 1078.59 51346142 BXGC0023639 Epiquinine C20H24N2O2 NAXGSHXNYVZTNO-UHFFFAOYSA-N COC1CC2CC(N1CC2C=C)C(c1ccnc2c1cccc2)O InChI=1S/C20H24N2O2/c1-3-13-12-22-18(10-14(13)11-19(22)24-2)20(23)16-8-9-21-17-7-5-4-6-15(16)17/h3-9,13-14,18-20,23H,1,10-12H2,2H3 (8-ethenyl-2-methoxy-1-azabicyclo[2.2.2]octan-6-yl)-quinolin-4-ylmethanol 324.18 102439 BXGC0023640 Lycorine C16H17NO4 XGVJWXAYKUHDOO-DANNLKNASA-N O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3 InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 287.12 72378 50221066 CHEMBL400092 BXGC0023641 crenatoside C29H34O15 FPOYEEKZOOLVJA-DNBQVIFESA-N OC[C@H]1O[C@H]2OCC(O[C@H]2[C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20?,22-,23+,24+,25+,26-,27-,28-,29+/m0/s1 [(4aR,6R,7R,8S,8aS)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 622.19 6441894 BXGC0023642 1-(4-hydroxyphenyl)propane-1,2,3-triol C9H12O4 DGMSJCVOBYTYTE-BDAKNGLRSA-N OC[C@H]([C@H](c1ccc(cc1)O)O)O InChI=1S/C9H12O4/c10-5-8(12)9(13)6-1-3-7(11)4-2-6/h1-4,8-13H,5H2/t8-,9+/m1/s1 184.07 130740339 BXGC0023643 Taxuspinanane C C29H36O10 VGYGMYOFCJDRPE-LSSDQQKWSA-N CC(=O)O[C@@]12COC1C[C@@H]([C@@]1(C2C(OC(=O)c2ccccc2)[C@]2(O)CC(=O)C(=C(C2(C)C)[C@H]([C@@H]1O)O)C)C)O InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,18-19,21-24,32-34,36H,11-13H2,1-5H3/t18-,19?,21+,22?,23-,24?,27+,28-,29+/m0/s1 544.23 54750528 BXGC0023644 n.a C32H52O11 IORTWTKGHIBZAL-VQZNILPRSA-N OC[C@H]1O[C@@H](O[C@@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC=C3[C@]2(C)CC[C@@H](C3)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H52O11/c1-15(41-30-28(39)26(37)25(36)23(13-33)43-30)19-6-7-20-18-5-4-16-12-17(42-29-27(38)24(35)22(34)14-40-29)8-10-31(16,2)21(18)9-11-32(19,20)3/h4,15,17-30,33-39H,5-14H2,1-3H3/t15-,17+,18+,19-,20+,21+,22+,23-,24+,25-,26+,27-,28-,29+,30-,31+, 612.35 BXGC0023645 Normacusine B C19H22N2O VXTDUGOBAOLMED-BIIKFXOESA-N C/C=C/1\CN2C3C(C1CC2c1c(C3)c2c([nH]1)cccc2)CO InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+ 294.17 5318845 BXGC0023646 4-hydroxycinnamoylmethane C10H10O2 OCNIKEFATSKIBE-NSCUHMNNSA-N CC(=O)/C=C/c1ccc(cc1)O InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+ (E)-4-(4-hydroxyphenyl)but-3-en-2-one 162.07 796857 8MK CHEMBL9184 BXGC0023647 2-methylheptyl propanoate C11H22O2 USOFNPBSEVMXHD-UHFFFAOYSA-N CCCCCC(COC(=O)CC)C InChI=1S/C11H22O2/c1-4-6-7-8-10(3)9-13-11(12)5-2/h10H,4-9H2,1-3H3 2-methylheptyl propanoate 186.16 6428912 BXGC0023648 8-hydroxycapillarin C13H10O3 GWACCTLVSACUOC-UHFFFAOYSA-N CC#CCc1cc2cccc(c2c(=O)o1)O InChI=1S/C13H10O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h4-5,7-8,14H,6H2,1H3 3-but-2-ynyl-8-hydroxyisochromen-1-one 214.06 44575587 CHEMBL451484 BXGC0023649 (S)-Alprenolol C15H23NO2 PAZJSJFMUHDSTF-AWEZNQCLSA-N C=CCc1ccccc1OC[C@H](CNC(C)C)O InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m0/s1 (2S)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol 249.17 204665 CHEMBL1160734 BXGC0023650 [(1S,7S)-6-acetyloxy-4-(3-methylbutanoyloxymethyl)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 4-methylpentanoate C23H34O8 DDJOWZMGMPKRHV-NNURWLDMSA-N CC(CCC(=O)O[C@@H]1OC=C(C2C1[C@]1(CO1)C(C2)OC(=O)C)COC(=O)CC(C)C)C InChI=1S/C23H34O8/c1-13(2)6-7-19(25)31-22-21-17(9-18(30-15(5)24)23(21)12-29-23)16(11-28-22)10-27-20(26)8-14(3)4/h11,13-14,17-18,21-22H,6-10,12H2,1-5H3/t17?,18?,21?,22-,23-/m0/s1 [(1S,7S)-6-acetyloxy-4-(3-methylbutanoyloxymethyl)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 4-methylpentanoate 438.23 5316745 BXGC0023651 4,5-Di-O-methyl-8-prenylafzelechin-4beta-ol C22H26O6 MNZXVIWLGZEPEU-SJBKTWHCSA-N CO[C@@H]1[C@H](O)[C@H](Oc2c1c(OC)cc(c2CC=C(C)C)O)c1ccc(cc1)O InChI=1S/C22H26O6/c1-12(2)5-10-15-16(24)11-17(26-3)18-21(15)28-20(19(25)22(18)27-4)13-6-8-14(23)9-7-13/h5-9,11,19-20,22-25H,10H2,1-4H3/t19-,20-,22+/m1/s1 (2R,3S,4S)-2-(4-hydroxyphenyl)-4,5-dimethoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,7-diol 386.17 44257168 BXGC0023652 (?)-Matteucen A C15H12O5 ODFZMLIDHRHATG-UONOGXRCSA-N Oc1cc(O)c2c(c1)[C@H](O)[C@H](OC2=O)c1ccccc1 InChI=1S/C15H12O5/c16-9-6-10-12(11(17)7-9)15(19)20-14(13(10)18)8-4-2-1-3-5-8/h1-7,13-14,16-18H/t13-,14+/m0/s1 (3R,4S)-4,6,8-trihydroxy-3-phenyl-3,4-dihydroisochromen-1-one 272.07 49871292 BXGC0023653 Dulcisisoflavone C25H26O5 AAVIPCXEXKHNTR-UHFFFAOYSA-N Oc1cc2occ(c(=O)c2c2c1CCC(O2)(C)C)c1ccc2c(c1)CCC(O2)(C)C InChI=1S/C25H26O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-20-12-18(26)16-8-10-25(3,4)30-23(16)21(20)22(17)27/h5-6,11-13,26H,7-10H2,1-4H3 9-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one 406.18 11632843 BXGC0023654 n.a C18H17ClO6 WYZWZEOGROVVHK-HBELNICQSA-N C[C@H]1C[C@@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(c2Cl)O InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14+,15-/m0/s1 364.07 BXGC0023655 Ellagic Acid 4-O-Xylopyranoside C19H14O12 KNURQRIPZJJYQO-PJIMMEPBSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1 434.05 5487461 CHEMBL1939391 BXGC0023656 18-Norabieta-8,11,13-triene-4,7alpha-diol C19H28O2 PIJPSWNOKIPSCP-NCXUSEDFSA-N O[C@@H]1C[C@H]2[C@](C)(O)CCC[C@@]2(c2c1cc(cc2)C(C)C)C InChI=1S/C19H28O2/c1-12(2)13-6-7-15-14(10-13)16(20)11-17-18(15,3)8-5-9-19(17,4)21/h6-7,10,12,16-17,20-21H,5,8-9,11H2,1-4H3/t16-,17-,18-,19-/m1/s1 (1R,4aS,9R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,9-diol 288.21 21604174 BXGC0023657 1-Oxoerythrodiol C30H48O3 BXVZONSMHFNFBE-GPAJXWGPSA-N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C(=O)C[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C InChI=1S/C30H48O3/c1-25(2)12-14-30(18-31)15-13-27(5)19(20(30)17-25)8-9-22-28(27,6)11-10-21-26(3,4)23(32)16-24(33)29(21,22)7/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,27+,28+,29-,30+/m0/s1 (3S,4aS,6aR,6bS,8aS,12aS,14aS,14bR)-3-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-2H-picen-1-one 456.36 15349716 BXGC0023658 Obamegine C36H38N2O6 XGEAUXVPBXUBKN-WUFINQPMSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1O)OC)C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1 594.27 441064 CHEMBL452895 BXGC0023659 aspafilioside C C49H82O22 GNLNTGLCBAHLPE-UHFFFAOYSA-N OCC1OC(OCC(CCC2(O)OC3C(C2C)C2(C(C3)C3CCC4C(C3CC2)(C)CCC(C4)OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)OC2OCC(C(C2O)O)O)C)C)C(C(C1O)O)O InChI=1S/C49H82O22/c1-20(16-63-44-40(60)36(56)35(55)30(15-50)68-44)7-12-49(62)21(2)32-29(71-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)67-46-41(61)37(57)42(70-45-39(59)34(54)28(52)18-65-45)31(69-46)19-66-43-38(58)33(53)27(51)17-64-43/h20- 1022.53 148363 BXGC0023660 (?)-N-Methylpelletierine C9H17NO TYHJMEIBGDDCPA-VIFPVBQESA-N CC(=O)C[C@@H]1CCCCN1C InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/t9-/m0/s1 1-[(2S)-1-methylpiperidin-2-yl]propan-2-one 155.13 820378 BXGC0023661 Oblonganoside E C36H56O10 OEFKFUDBPRUSIA-WMDYDLFWSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C)[C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,21-29,37-42,44H,1,8-18H2,2-6H3/t21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-,34-,3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate 648.39 16216648 BXGC0023662 n.a C30H52O8 QLFRXAKUUDRERJ-QICCULDKSA-N OOC(/C=C/C[C@]([C@H]1CC[C@@](O1)(C)[C@H]1CC[C@@H](O1)[C@]1(C)CC[C@@H](O1)[C@@](C/C=C/C(O)(C)C)(O)C)(O)C)(C)C InChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9+,16-10+/t21-,22-,23-,24-,27-,28-,29+,30+/m1/s1 (E,6R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol 540.37 44585468 CHEMBL454715 BXGC0023663 Disogluside C33H52O8 WXMARHKAXWRNDM-GAMIEDRGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m 576.37 11827970 50021400 CHEMBL395414 BXGC0023664 Catechin-(4Alpha->6)-Epicatechin C30H26O12 GMISZFQPFDAPGI-JJYFIROESA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29-,30-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 474541 CHEMBL451115 BXGC0023665 Madhucic acid C38H60O5 JKDKWICYSPHZGM-FEFJXFADSA-N CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C38H60O5/c1-9-10-11-12-13-14-30(40)43-29-16-17-35(6)28(34(29,4)5)15-18-37(8)31(35)27(39)23-25-26-24-33(2,3)19-21-38(26,32(41)42)22-20-36(25,37)7/h23,26,28-29,31H,9-22,24H2,1-8H3,(H,41,42)/t26-,28-,29-,31+,35-,36+,37+,38-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid 596.44 12097013 BXGC0023666 n.a C22H28O7 FIUKDYRAJAEJPH-XCLFUZPHSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(O)c(c(c1)OC)OC)O)C InChI=1S/C22H28O7/c1-7-8-14-9-17(25-3)22(18(10-14)26-4)29-13(2)20(24)15-11-16(23)21(28-6)19(12-15)27-5/h7,9-13,20,23-24H,1,8H2,2-6H3/t13-,20+/m1/s1 404.18 BXGC0023667 (1S,2E,4R,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol C20H34O2 RIVKDDXPCFBMOV-PZSVDHCGSA-N C/C/1=C\CC/C(=C/[C@H](O)C[C@@](/C=C/[C@@H](CC1)C(C)C)(C)O)/C InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20+/m1/s1 (1R,3R,4E,8E,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol 306.26 10946717 CHEMBL405787 BXGC0023668 glyceollin II C20H18O5 DDJVLBCETGUEBO-AZUAARDMSA-N Oc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1cc1C=CC(Oc1c2)(C)C InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 338.12 181883 CHEMBL2229451 BXGC0023669 Glabroisoflavanone B C21H20O5 LOENFUAFIZVSTM-UHFFFAOYSA-N COc1ccc(c(c1)O)C1COc2c(C1=O)ccc1c2C=CC(O1)(C)C InChI=1S/C21H20O5/c1-21(2)9-8-14-18(26-21)7-6-15-19(23)16(11-25-20(14)15)13-5-4-12(24-3)10-17(13)22/h4-10,16,22H,11H2,1-3H3 3-(2-hydroxy-4-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one 352.13 11405466 BXGC0023670 n.a C22H34O3 FCFUSYHGZLEMJM-KBDLDJDESA-N CO[C@@]12CC[C@]3([C@H](C2=CC(=O)O1)CC[C@@H]3[C@@H](/C=C/[C@H](C(C)C)C)C)C InChI=1S/C22H34O3/c1-14(2)15(3)7-8-16(4)17-9-10-18-19-13-20(23)25-22(19,24-6)12-11-21(17,18)5/h7-8,13-18H,9-12H2,1-6H3/b8-7+/t15-,16-,17-,18+,21-,22+/m1/s1 (3aS,5aR,6R,8aR)-6-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one 346.25 14584692 BXGC0023671 Pent-3-enal C5H8O WUCQRXWCJPCWTQ-NSCUHMNNSA-N O=CC/C=C/C InChI=1S/C5H8O/c1-2-3-4-5-6/h2-3,5H,4H2,1H3/b3-2+ (E)-pent-3-enal 84.06 5463339 BXGC0023672 Ethyl 1-[(2E)-3,7-dimethyl-2,6-octadienyl]-2-methyl-4-oxo-2-cyclohexene-1-carboxylate # C20H30O3 VNMYXSABFRPRAN-MHWRWJLKSA-N CCOC(=O)C1(C/C=C(/CCC=C(C)C)\C)CCC(=O)C=C1C InChI=1S/C20H30O3/c1-6-23-19(22)20(13-11-18(21)14-17(20)5)12-10-16(4)9-7-8-15(2)3/h8,10,14H,6-7,9,11-13H2,1-5H3/b16-10+ ethyl 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate 318.22 5374864 BXGC0023673 Yuanhuafine C29H32O10 YUNIKDZHTDZEHX-DBRWXJJLSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)C)C)c1ccccc1 InChI=1S/C29H32O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-11,15,18-19,21-24,30,33-34H,1,12H2,2-5H3/t15-,18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-/m1/s1 540.2 73348814 CHEMBL2376815 BXGC0023674 Sarcophytonolide G C20H30O3 NBRFECPRHLGZRE-PTKMSILFSA-N C/C/1=C\CC/C(=C/[C@@H](O)CC2=C[C@H]([C@@H](CC1)C(C)C)OC2=O)/C InChI=1S/C20H30O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,10,12-13,17-19,21H,5,7-9,11H2,1-4H3/b14-6+,15-10+/t17-,18+,19-/m1/s1 (1S,2S,5E,9E,11S)-11-hydroxy-5,9-dimethyl-2-propan-2-yl-15-oxabicyclo[11.2.1]hexadeca-5,9,13(16)-trien-14-one 318.22 11551473 CHEMBL497045 BXGC0023675 Leucophyllin C C24H34O8 RNCWFRSZPTUDNL-KIIHINSDSA-N CC(=O)O[C@H]1C(=O)[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@]2([C@H]2[C@@]31C[C@H](C(=C)[C@H]3O)C[C@@H]2O)C)O InChI=1S/C24H34O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-21,27-28,30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,20-,21+,23+,24+/m1/s1 450.23 101938883 BXGC0023676 n.a C30H48O ZYOCVAPRXVCQQR-JWNKXVLCSA-N C=C1CC[C@]2([C@@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25+,27-,28+,29-,30-/m1/s1 424.37 BXGC0023677 n.a C32H46O8 PIZLMBYRGJZNDF-NMFYPETMSA-N OC(=O)CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C32H46O8/c1-30-15-13-22(40-28(37)8-6-4-3-5-7-26(34)35)17-21(30)10-11-24-29(30)25(33)18-31(2)23(14-16-32(24,31)38)20-9-12-27(36)39-19-20/h9,12,19,21-25,29,33,38H,3-8,10-11,13-18H2,1-2H3,(H,34,35)/t21-,22+,23-,24-,25-,29-,30+,31-,32+/m1/s1 558.32 BXGC0023678 2,12-Tridecadiene-4,6,8,10-tetrayne-1-ol C13H8O VWCBEKGFBBBSSO-VAWYXSNFSA-N OC/C=C/C#CC#CC#CC#CC=C InChI=1S/C13H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-12,14H,1,13H2/b12-11+ (2E)-trideca-2,12-dien-4,6,8,10-tetrayn-1-ol 180.06 14729085 BXGC0023679 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhex-4-enyl]-2,3,5,6,7,9,1 C52H88O22 YERVVNJJSVYXJR-ZYCWSLSFSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)CCC=C(C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H88O22/c1-23(2)8-7-9-27(69-46-42(65)39(62)37(60)30(72-46)21-68-45-41(64)34(57)26(56)20-67-45)24-12-15-50(5)25(24)10-11-32-51(50,6)16-13-31-49(3,4)33(14-17-52(31,32)22-55)73-48-44(40(63)36(59)29(19-54)71-48)74-47-43(66)38(61)35(58)28(18-53)70-4 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhex-4-enyl]-2,3,5,6,7,9,1 1064.58 6325317 BXGC0023680 24-Methylenecycloartanol C31H52O BDHQMRXFDYJGII-PDJDWEBQSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13C2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25?,26+,28-,29+,30-,31+/m1/s1 440.4 9547213 BXGC0023681 n.a C81H84O25 QDKYHUUIBQQMKZ-ZHGAGRIUSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1cc2c(cc1OC)O[C@@H]([C@H]([C@H]2c1c2O[C@@H]([C@H](Cc2c(c(c1OC)[C@@H]1[C@H](OC(=O)C)[C@H](Oc2c1ccc(c2)OC)c1ccc(c(c1)OC)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC InChI=1S/C81H84O25/c1-39(82)99-66-37-53-76(97-16)70(68-50-25-23-48(87-6)35-60(50)104-74(80(68)101-41(3)84)45-20-28-56(90-9)64(32-45)95-14)78(98-17)71(77(53)106-72(66)43-18-26-54(88-7)62(30-43)93-12)69-52-36-51(58(92-11)38-61(52)105-75(81(69)102-42(4)85)46 1456.53 BXGC0023682 n.a C18H18O6 NBWNNMPJMTYRRO-CYBMUJFWSA-N COc1cc(OC)c(cc1[C@H]1COc2c(C1=O)ccc(c2)O)OC InChI=1S/C18H18O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-8,13,19H,9H2,1-3H3/t13-/m1/s1 (3S)-7-hydroxy-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one 330.11 71713959 CHEMBL2397753 BXGC0023683 Paclitaxel C47H51NO14 RCINICONZNJXQF-LYTKHFMESA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24 853.33 184492 CHEMBL503883 BXGC0023684 (1R,2S)-1-(4-Hydroxy-3-Methoxyphenyl)Propane-1,2-Diol C10H14O4 PZKYCBMLUGVAGH-WKEGUHRASA-N COc1cc(ccc1O)[C@H]([C@@H](O)C)O InChI=1S/C10H14O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,10-13H,1-2H3/t6-,10-/m0/s1 (1R,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 198.09 53320292 50337362 CHEMBL1682391 BXGC0023685 albiflorin C23H28O11 QQUHMASGPODSIW-WRBSMJEFSA-N OC[C@H]1O[C@@H](O[C@@]23CC4C3(COC(=O)c3ccccc3)C(=O)OC2(C)C[C@H]4O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13-,14-,15-,16+,17-,19+,21?,22?,23+/m1/s1 480.16 51346141 BXGC0023686 ethiin C5H11NO3S CSZTZFUEOCFFJH-YGVKFDHGSA-N CCS(=O)C[C@@H](C(=O)O)N InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 (2R)-2-azaniumyl-3-ethylsulfinylpropanoate 165.05 146416 BXGC0023687 (S)-(+)-1,2-Propanediol C3H8O2 DNIAPMSPPWPWGF-VKHMYHEASA-N OC[C@@H](O)C InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 (2S)-propane-1,2-diol 76.05 439846 DB04349 PGO BXGC0023688 PHYSALIN I C29H34O10 NNFMRPSQYZBXBB-HNYOFVIESA-N CO[C@@H]1CC(=O)[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3([C@]42[C@H]([C@@]1(O)C(=O)O4)[C@]1(C)C[C@H]3OC(=O)[C@H]1C)C)C InChI=1S/C29H34O10/c1-13-20(31)37-19-12-24(13,2)21-28(35)17-7-6-14-10-15(36-5)11-18(30)25(14,3)16(17)8-9-27(34)22(32)38-26(19,4)29(21,27)39-23(28)33/h6-7,10,13,15-17,19,21,34-35H,8-9,11-12H2,1-5H3/t13-,15+,16+,17-,19-,21+,24-,25+,26+,27+,28-,29+/m1/s1 542.22 44577486 CHEMBL501438 BXGC0023689 1-Bisabolone C15H24O KNOUERLLBMJGLF-UONOGXRCSA-N CC(=CCC[C@@H]([C@H]1CCC(=CC1=O)C)C)C InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m0/s1 (6R)-3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one 220.18 10421034 BXGC0023690 LETHEDOSIDE A C24H26O11 VCKHKFVWKVWGMH-PFKOEMKTSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O11/c1-30-12-7-17-20(18(8-12)34-24-23(29)22(28)21(27)19(10-25)35-24)13(26)9-15(33-17)11-4-5-14(31-2)16(6-11)32-3/h4-9,19,21-25,27-29H,10H2,1-3H3/t19-,21-,22+,23-,24-/m1/s1 2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 490.15 10390853 CHEMBL454822 BXGC0023691 fangchinoline C37H40N2O6 IIQSJHUEZBTSAT-FQLXRVMXSA-N COc1cc2CCN([C@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1 608.29 7656034 CHEMBL509803 BXGC0023692 (2R)-2-[[4-[(2-Amino-5-Formyl-4-Oxo-1,6,7,8-Tetrahydropteridin-6-Yl)Methylamino]Benzoyl]Amino]Pentanedioic Acid C20H23N7O7 VVIAGPKUTFNRDU-ZGTCLIOFSA-N O=CN1C(CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)O)CNc2c1c(O)nc(=N)[nH]2 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m1/s1 (2R)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 473.17 135665655 CHEMBL224622 BXGC0023693 Sendanone acetate C32H48O5 YIEYBMFKRXRFGE-HCYBBZOISA-N CC(=O)OC1OC(CC1C1CCC2(C1(C)CCC1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C1OC1(C)C InChI=1S/C32H48O5/c1-18(33)35-27-19(17-23(36-27)26-29(4,5)37-26)20-11-15-32(8)22-9-10-24-28(2,3)25(34)13-14-30(24,6)21(22)12-16-31(20,32)7/h9,19-21,23-24,26-27H,10-17H2,1-8H3/t19?,20?,21?,23?,24?,26?,27?,30-,31?,32?/m1/s1 [5-(3,3-dimethyloxiran-2-yl)-3-[(10R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate 512.35 5321231 BXGC0023694 n.a C28H44O2 HJWVRQICRBWPME-MWEJLGRKSA-N CC(/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C InChI=1S/C28H44O2/c1-18(2)7-8-19(3)24-11-12-25-23-10-9-21-17-22(30-20(4)29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-19,22-26H,10-17H2,1-6H3/b8-7+/t19-,22-,23-,24+,25-,26-,27-,28+/m0/s1 412.33 BXGC0023695 Taxusabietane D C38H50O16 CXTTYCULUTUTIW-ZDVSSSEGSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(cc3c(c2O)[C@@]2(COC(=O)C)CCC(=O)C([C@@H]2C[C@@H]3OC(=O)C)(C)C)C(C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C38H50O16/c1-17(2)24-13-25-26(49-20(5)41)14-28-37(9,10)29(45)11-12-38(28,16-48-19(4)40)30(25)31(46)32(24)54-36-35(52-23(8)44)34(51-22(7)43)33(50-21(6)42)27(53-36)15-47-18(3)39/h13,17,26-28,33-36,46H,11-12,14-16H2,1-10H3/t26-,27+,28-,33+,34-,35+,3 [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4bR,8aR,10S)-10-acetyloxy-4b-(acetyloxymethyl)-4-hydroxy-8,8-dimethyl-7-oxo-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate 762.31 100952779 BXGC0023696 6-hydroxy-7-methoxy-4-(4-methoxyphenyl)-2H-1-benzopyran-2-one C17H14O5 VGFANVFKVOTCIW-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)oc2c1cc(O)c(c2)OC InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)12-8-17(19)22-15-9-16(21-2)14(18)7-13(12)15/h3-9,18H,1-2H3 6-hydroxy-7-methoxy-4-(4-methoxyphenyl)chromen-2-one 298.08 91279357 BXGC0023697 n.a C32H24O10 UDELMOQKCQPGDI-GASGPIRDSA-N COc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1ccc(c2)Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O InChI=1S/C32H24O10/c1-35-16-4-7-21-25(8-16)41-29-19-5-2-17(9-23(19)36-13-31(21,29)33)40-18-3-6-20-24(10-18)37-14-32(34)22-11-27-28(39-15-38-27)12-26(22)42-30(20)32/h2-12,29-30,33-34H,13-15H2,1H3/t29-,30-,31+,32+/m0/s1 568.14 49871045 BXGC0023698 n.a C34H40O8 FJWBQUVKMGEVOU-YBWDRDJKSA-N OC/C(=C/C[C@]12OC([C@H]3[C@]42Oc2c(C(=O)C4=C[C@](C1=O)(OC)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C34H40O8/c1-18(2)9-10-21-27-20(12-13-30(4,5)40-27)25(36)24-26(37)22-15-32(39-8)16-23-31(6,7)42-33(29(32)38,14-11-19(3)17-35)34(22,23)41-28(21)24/h9,11-13,15,23,35-36H,10,14,16-17H2,1-8H3/b19-11+/t23-,32-,33-,34+/m0/s1 576.27 25208912 BXGC0023699 N-(5-methylisoxazol-3-yl)acetamide C6H8N2O2 CUYZUESBPHQWRI-UHFFFAOYSA-N CC(=Nc1noc(c1)C)O InChI=1S/C6H8N2O2/c1-4-3-6(8-10-4)7-5(2)9/h3H,1-2H3,(H,7,8,9) N-(5-methyl-1,2-oxazol-3-yl)acetamide 140.06 538625 J5G BXGC0023700 neoisostegane C23H26O7 UAFHDDGMOVOBAW-DZGCQCFKSA-N COc1cc2C[C@H]3COC(=O)[C@@H]3Cc3c(c2cc1OC)cc(OC)c(c3OC)OC InChI=1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1 414.17 442918 CHEMBL483208 BXGC0023701 gamma-Methoxyisoeugenol C11H14O3 SBENKNZHVXGNTP-ONEGZZNKSA-N COC/C=C/c1ccc(c(c1)OC)O InChI=1S/C11H14O3/c1-13-7-3-4-9-5-6-10(12)11(8-9)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+ 2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenol 194.09 5319469 C9M BXGC0023702 Syncarpamide C28H27NO5 CUXXAUBWEIJETF-AMVLLGRPSA-N COc1cc(ccc1OC)[C@H](OC(=O)/C=C/c1ccccc1)CN=C(/C=C/c1ccccc1)O InChI=1S/C28H27NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-13+,18-14+/t26-/m1/s1 [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate 457.19 11753871 CHEMBL458478 BXGC0023703 cedrene C15H24 IRAQOCYXUMOFCW-UHFFFAOYSA-N CC1=CCC23CC1C(C)(C)C2CCC3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3 204.19 521207 BXGC0023704 n.a C16H10N2O2 FLJICWZSHAGHJX-UHFFFAOYSA-N O=C1C(=C2N=C(c3c2cccc3)O)Nc2c1cccc2 InChI=1S/C16H10N2O2/c19-15-11-7-3-4-8-12(11)17-14(15)13-9-5-1-2-6-10(9)16(20)18-13/h1-8,17H,(H,18,20) 3-(3-oxo-1H-indol-2-ylidene)isoindol-1-one 262.07 BXGC0023705 1,2,4-Tripropylbenzene C15H24 NQLVMGZUKRNRQB-UHFFFAOYSA-N CCCc1ccc(c(c1)CCC)CCC InChI=1S/C15H24/c1-4-7-13-10-11-14(8-5-2)15(12-13)9-6-3/h10-12H,4-9H2,1-3H3 1,2,4-tripropylbenzene 204.19 600221 BXGC0023706 Regelin C C33H50O6 ORKHAVMKUJFJHK-UJDSZGKCSA-N COC(=O)C1CC(OC(=O)C)[C@]2(C([C@H]1C)C1=CCC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CCC(=O)[C@@]1(C)CO)C InChI=1S/C33H50O6/c1-19-21(28(37)38-8)17-26(39-20(2)35)30(4)15-16-32(6)22(27(19)30)9-10-24-29(3)13-12-25(36)31(5,18-34)23(29)11-14-33(24,32)7/h9,19,21,23-24,26-27,34H,10-18H2,1-8H3/t19-,21?,23?,24?,26?,27?,29-,30-,31-,32?,33+/m0/s1 methyl (1R,4aR,6bR,9R,12aR)-4-acetyloxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate 542.36 5320898 BXGC0023707 n.a C34H46O17 VQXORSYVERYBCU-UFMRLMQZSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(O)(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16-,17-, 726.27 BXGC0023708 n.a C32H48O6 BVPSHWDVSJULFR-XEXVZANXSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@@H]([C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](C1(C)C)(OC3)O)C)C(=O)O)C InChI=1S/C32H48O6/c1-18-16-24(38-20(3)33)31(26(34)35)14-12-28(6)21(25(31)19(18)2)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-13-30(22,23)17-37-32/h8,18-19,22-25,36H,9-17H2,1-7H3,(H,34,35)/t18-,19+,22+,23+,24-,25+,28-,29-,30-,31-,32+/m1/s1 528.35 BXGC0023709 Oxacyclotetradeca-4,11-diyne C13H18O ISEQOSOYOGJYOG-UHFFFAOYSA-N C1CCC#CCCOCCC#CCC1 InChI=1S/C13H18O/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-5,10-13H2 1-oxacyclotetradeca-4,11-diyne 190.14 560917 BXGC0023710 schirubridilactone A C29H36O12 LWXUKQORMRLSCU-NVIWHHPOSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)[C@@H]4C[C@@H]([C@H]3C(O2)(C)C)O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@]6([C@@](C5=O)(C)O)O)C InChI=1S/C29H36O12/c1-11-16-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-14(9-15(31)39-27)38-23(2,3)17(27)13(30)8-12(26)18(32)29(21,40-16)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12-,13-,14+,16+,17-,19-,21+,24-,25-,26-,27-,28-,29 576.22 46186626 CHEMBL1076668 BXGC0023711 n.a C23H28O11 UHYAZNCEDKAWRN-FFAPHVNXSA-N COC(=O)[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1C(OC3)(C(=O)OC)[C@H]([C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=C(C(=O)C1)O)C)C)O)O InChI=1S/C23H28O11/c1-8-9-5-11-22-7-33-23(20(30)32-4,15(22)12(18(28)31-3)19(29)34-11)17(27)14(26)16(22)21(9,2)6-10(24)13(8)25/h9,11-12,14-17,25-27H,5-7H2,1-4H3/t9-,11+,12-,14+,15+,16+,17-,21-,22-,23?/m0/s1 480.16 BXGC0023712 ginkgolide A C20H24O9 FPUXKXIZEIDQKW-MSAFPSTDSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)C2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11?,15+,17?,18?,19-,20-/m1/s1 408.14 441293 BXGC0023713 Taccalonolide AN C30H40O10 LOEZWMNSGZLOSK-DSASIYGNSA-N CC(=O)O[C@H]1C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H]1[C@H](C)C=C4[C@](C1[C@@H]3O)(C)[C@@](C)(O)C(=O)O4)[C@@H](O)C(=O)[C@@H]1[C@]2(C)[C@@H](O)[C@H]2O[C@H]2C1 InChI=1S/C30H40O10/c1-10-7-16-29(5,30(6,37)26(36)40-16)20-18(10)28(4)15(38-11(2)31)9-12-17(19(28)23(20)34)22(33)21(32)13-8-14-24(39-14)25(35)27(12,13)3/h7,10,12-15,17-20,22-25,33-35,37H,8-9H2,1-6H3/t10-,12+,13-,14+,15+,17-,18+,19-,20?,22-,23-,24+,25+,27-, 560.26 102434357 BXGC0023714 methyl lactate C4H8O3 LPEKGGXMPWTOCB-VKHMYHEASA-N COC(=O)[C@@H](O)C InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3/t3-/m0/s1 methyl (2S)-2-hydroxypropanoate 104.05 94386 BXGC0023715 n.a C19H22O6 HJCSMVDPZFFOOT-CKYRGKDNSA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C(=O)O)OC(=O)C(=C)C InChI=1S/C19H22O6/c1-10(2)18(22)24-15-9-13(17(20)21)7-5-6-11(3)8-14-16(15)12(4)19(23)25-14/h7-8,14-16H,1,4-6,9H2,2-3H3,(H,20,21)/b11-8+,13-7-/t14-,15+,16+/m1/s1 346.14 BXGC0023716 4-hydroxy-1-methoxycarbonyl-beta-carboline C13H10N2O3 SRJGEVLILAHFEY-UHFFFAOYSA-N COC(=O)c1ncc(c2c1[nH]c1c2cccc1)O InChI=1S/C13H10N2O3/c1-18-13(17)12-11-10(9(16)6-14-12)7-4-2-3-5-8(7)15-11/h2-6,15-16H,1H3 methyl 4-hydroxy-9H-pyrido[3,4-b]indole-1-carboxylate 242.07 15573072 CHEMBL2229721 BXGC0023717 N,N-Dimethyl-1,4-phenylenediamine oxalate C8H12N2.C2H2O4 KBIWNQVZKHSHTI-UHFFFAOYSA-N CN(c1ccc(cc1)N)C.OC(=O)C(=O)O InChI=1S/C8H12N2.C2H2O4/c1-10(2)8-5-3-7(9)4-6-8;3-1(4)2(5)6/h3-6H,9H2,1-2H3;(H,3,4)(H,5,6) 4-N,4-N-dimethylbenzene-1,4-diamine;oxalic acid 136.1 90565 BXGC0023718 D-Histidine C6H9N3O2 HNDVDQJCIGZPNO-RXMQYKEDSA-N N[C@@H](C(=O)O)Cc1cnc[nH]1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 (2R)-2-amino-3-(1H-imidazol-5-yl)propanoic acid 155.07 71083 CHEMBL104875 BXGC0023719 n.a C34H44O6 DCKASVXEXOVCAV-UIIXDQGDSA-N C/C(=C\C=C\C=C\C=C\1/OC(=O)C(=C1)/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C#CC1=C(C)C[C@H](CC1(C)C)O InChI=1S/C34H44O6/c1-23(14-15-29-24(2)18-26(35)20-31(29,3)4)12-10-8-9-11-13-28-19-25(30(37)40-28)16-17-34(39)32(5,6)21-27(36)22-33(34,7)38/h8-13,16-17,19,26-27,35-36,38-39H,18,20-22H2,1-7H3/b10-8+,11-9+,17-16+,23-12+,28-13-/t26-,27+,33-,34-/m1/s1 548.31 BXGC0023720 n.a C42H72O14 UJUDHUMABIRGHD-FYNDCVKXSA-N OC[C@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)(CC[C@H](C(=C)C)O)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)22(45)10-16-42(8,56-37-35(52)33(50)31(48)25(19-44)54-37)21-9-14-41(7)29(21)23(46)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(51)32(49)30(47)24(18-43)53-36/h21-37,43-52H,1,9-19H2,2-8H3/t21-,22+,23-,24+,25+,26-,27-, 800.49 BXGC0023721 Alnusonol C19H20O4 XVHOPVJSRBYOKK-UHFFFAOYSA-N OC1CCc2ccc(c(c2)c2cc(CCC(=O)C1)ccc2O)O InChI=1S/C19H20O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14,20,22-23H,1-2,5-6,11H2 312.14 14009033 CHEMBL483034 BXGC0023722 Narciclasine C14H13NO7 LZAZURSABQIKGB-AEKGRLRDSA-N O[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)N=C(c1c2cc2OCOc2c1O)O InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1 (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one 307.07 72376 50293603 CHEMBL98745 BXGC0023723 Ligularone C15H20O2 IKHQPKRQQBNMQX-FIXISWKDSA-N Cc1coc2c1C(=O)[C@]1([C@@H](C2)CCC[C@@H]1C)C InChI=1S/C15H20O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11H,4-7H2,1-3H3/t10-,11+,15+/m0/s1 (4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one 232.15 10889785 BXGC0023724 4,6-Dimethylheptan-2-one C9H18O YXFDTUKUWNQPFV-UHFFFAOYSA-N CC(CC(CC(=O)C)C)C InChI=1S/C9H18O/c1-7(2)5-8(3)6-9(4)10/h7-8H,5-6H2,1-4H3 4,6-dimethylheptan-2-one 142.14 89180 BXGC0023725 n.a C19H25NO FXMWOIBPXOJROS-JDENLGPRSA-N CCC/C=C/C#C/C=C/C=C/C=C/C(=O)N1CCCCC1 InChI=1S/C19H25NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h4-5,8-11,13,16H,2-3,12,14-15,17-18H2,1H3/b5-4+,9-8+,11-10+,16-13+ 283.19 BXGC0023726 Subtoxin A C36H50O10 ADIURPPZKNTYEV-SPLXPWGMSA-N CCCCCCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C InChI=1S/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25-,26+,28-,29+, 642.34 70698302 CHEMBL3309438 BXGC0023727 n.a C36H55NO4 BPXASOPBSHDLMW-CFUIANRJSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)C[C@H]1OC1(C)C InChI=1S/C36H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(38)40-27-31(35(2,3)39)30-26-37-32-24-28(22-23-29(30)32)25-33-36(4,5)41-33/h10-11,13-14,22-24,26,31,33,37,39H,6-9,12,15-21,25,27H2,1-5H3/b11-10-,14-13-/t31-,33-/m1/s1 565.41 BXGC0023728 n.a C15H22O3 GSVWPONNFJXHJL-ZULJFXBDSA-N C/C/1=C\CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H](CC1)[C@@H](C)C(=O)O2 InChI=1S/C15H22O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,10-13H,4,6-8H2,1-3H3/b9-5+/t10-,11+,12+,13+,15-/m1/s1 250.16 BXGC0023729 Methyl chlorogenate C17H20O9 MZNIJRAPCCELQX-LQMUPLJOSA-N COC(=O)[C@@]1(O)C[C@H](O)[C@@H]([C@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m0/s1 methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate 368.11 9929180 BXGC0023730 Caesalpinin J C25H32O9 BUWTXIVQINCIKO-ONTAUUTISA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]1([C@]2(C)C(=O)CCC1(C)C)O InChI=1S/C25H32O9/c1-12(26)33-20-19-15(11-16-14(8-10-32-16)18(19)22(29)31-6)24(5)17(28)7-9-23(3,4)25(24,30)21(20)34-13(2)27/h8,10,15,18-21,30H,7,9,11H2,1-6H3/t15-,18+,19+,20+,21-,24-,25+/m0/s1 methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate 476.2 11598105 BXGC0023731 iso-Pinocamphone C10H16O ZYDUOFAYEXDGIS-UHFFFAOYSA-N O=C1C2CC(C1C)C(C2)(C)C InChI=1S/C10H16O/c1-6-8-4-7(9(6)11)5-10(8,2)3/h6-8H,4-5H2,1-3H3 3,5,5-trimethylbicyclo[2.2.1]heptan-2-one 152.12 86707 BXGC0023732 n.a C20H30O3 RFHATUKAQMWSEN-OCDWHGDGSA-N O=C1C[C@@]2(C)[C@@H]3C[C@H](O)[C@]4(C[C@]3(CC[C@@H]2C([C@@H]1O)(C)C)C=C4)C InChI=1S/C20H30O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-16,22-23H,5-6,9-11H2,1-4H3/t13-,14+,15+,16-,18-,19-,20+/m1/s1 318.22 BXGC0023733 n.a C39H62O12 MTUVNDNQOWCQSL-JYXUTFFHSA-N CC(=O)OC[C@@]12CC[C@@]34[C@H]([C@]2(C)[C@H]([C@@H]([C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)OC(=O)C)O)CC[C@@H]1[C@]4(C3)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H62O12/c1-20(40)48-19-39-16-15-38-18-37(38)14-12-25(50-32-28(44)27(43)22(42)17-47-32)33(3,4)23(37)9-10-24(38)36(39,8)31(45)29(49-21(2)41)30(39)35(7)13-11-26(51-35)34(5,6)46/h22-32,42-46H,9-19H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32 722.42 21637573 CHEMBL3608829 BXGC0023734 Ilekudinoside I C41H64O14 IQWKKLKHEOKHHD-PPCSWGAISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)C3=C4[C@@]5(CC[C@@]23C)CC[C@@]([C@@]4(C)O)(OC5=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O14/c1-35(2)22-8-11-37(4)23(16-19(43)25-31-40(7,50)39(6)13-15-41(31,34(49)55-39)14-12-38(25,37)5)36(22,3)10-9-24(35)53-33-30(26(45)20(44)18-51-33)54-32-29(48)28(47)27(46)21(17-42)52-32/h19-24,26-30,32-33,42-48,50H,8-18H2,1-7H3/t19-,20+,21-, 780.43 21635829 CHEMBL446525 BXGC0023735 Isosativene C15H24 VOBBUADSYROGAT-UHFFFAOYSA-N CC(C1CCC2(C3C1C(CC3)C2=C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3 204.19 530427 BXGC0023736 22-beta-Acetoxyglycyrrhizin C44H64O18 OBFDSOYVKVRFGY-AZFCQWTHSA-N CC(=O)O[C@@H]1C[C@@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C(=O)O InChI=1S/C44H64O18/c1-18(45)58-24-17-40(4,38(56)57)16-20-19-15-21(46)33-42(6)11-10-23(39(2,3)22(42)9-12-44(33,8)43(19,7)14-13-41(20,24)5)59-37-32(28(50)27(49)31(61-37)35(54)55)62-36-29(51)25(47)26(48)30(60-36)34(52)53/h15,20,22-33,36-37,47-51H,9-14,16-17H (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trih 880.41 102051862 BXGC0023737 Furantriol C15H22O4 LPXNISGTRUGQGS-NZNQWUEYSA-N OC[C@]1(C)C[C@@H]2[C@H](C1)[C@@](C)(O)Cc1c([C@H]2O)coc1 InChI=1S/C15H22O4/c1-14(8-16)4-10-12(5-14)15(2,18)3-9-6-19-7-11(9)13(10)17/h6-7,10,12-13,16-18H,3-5,8H2,1-2H3/t10-,12+,13+,14-,15+/m1/s1 (5S,5aS,7R,8aR,9S)-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol 266.15 14488477 BXGC0023738 n.a C27H32O14 YGUBZNGDFCPKFN-KWCXJFABSA-N Oc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O)OC(=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-12-23(41-25(35)14-3-5-15(29)6-4-14)22(34)24(38-13(2)28)27(37-12)36-11-18-19(31)20(32)21(33)26(40-18)39-17-9-7-16(30)8-10-17/h3-10,12,18-24,26-27,29-34H,11H2,1-2H3/t12-,18+,19+,20-,21+,22+,23-,24+,26+,27+/m0/s1 [(2S,3R,4R,5R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxan-3-yl] 4-hydroxybenzoate 580.18 90671006 CHEMBL3236503 BXGC0023739 Dadahol A C39H38O12 IKHAPHPJWABCCU-QANYRGJISA-N COc1cc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)cc(c1O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)COC(=O)/C=C/c1ccc(cc1)O)OC InChI=1S/C39H38O12/c1-46-32-23-28(12-17-31(32)42)38(45)35(24-50-37(44)19-11-26-8-15-30(41)16-9-26)51-39-33(47-2)21-27(22-34(39)48-3)5-4-20-49-36(43)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,35,38,40-42,45H,20,24H2,1-3H3/b5-4+,18-10+,19-11+/t35-,38+/m0/s1 [(E)-3-[4-[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 698.24 636951 BXGC0023740 Nudiposide C27H36O12 GWDZRGQRNHELQM-NHJKQUFYSA-N OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16-,20+,22+,25-,27-/m1/s1 (2R,3R,4S,5R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol 552.22 14521040 50378459 CHEMBL466738 BXGC0023741 n.a C48H74O16 DTWCSMODIRYEAA-DOWDSCGQSA-N CCCCOC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C(=O)C=C3[C@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](C(=O)OCC)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H74O16/c1-10-12-21-60-39(56)35-31(52)32(53)36(64-40-33(54)29(50)30(51)34(62-40)38(55)59-11-2)41(63-35)61-28-14-15-46(7)27(43(28,3)4)13-16-48(9)37(46)26(49)22-24-25-23-45(6,42(57)58)18-17-44(25,5)19-20-47(24,48)8/h22,25,27-37,40-41,50-54H,10-21 906.5 BXGC0023742 n.a C22H24O10 MNLPLDZTBYDDJA-AWIBEHSHSA-N OC[C@H]1O[C@@H](Oc2cc(C)c(c3c2O[C@@H](CC3=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O10/c1-9-6-14(31-22-20(29)19(28)18(27)15(8-23)32-22)21-16(17(9)26)12(25)7-13(30-21)10-2-4-11(24)5-3-10/h2-6,13,15,18-20,22-24,26-29H,7-8H2,1H3/t13-,15+,18+,19-,20+,22+/m0/s1 448.14 BXGC0023743 pyranicin C35H64O7 DKEKHIOBJJTNIY-CGWDHHCXSA-N CCCCCCCCCCCC[C@H]1O[C@H](CC[C@H]1O)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-22-33-32(39)23-24-34(42-33)31(38)21-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 (2S)-4-[(2R,8R,13R)-13-[(2R,5R,6R)-6-dodecyl-5-hydroxyoxan-2-yl]-2,8,13-trihydroxytridecyl]-2-methyl-2H-furan-5-one 596.47 10326192 CHEMBL455650 BXGC0023744 14-PHENYLTETRADECANOIC ACID C20H32O2 HPQHLPLKDXMGOP-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCCc1ccccc1 InChI=1S/C20H32O2/c21-20(22)18-14-9-7-5-3-1-2-4-6-8-11-15-19-16-12-10-13-17-19/h10,12-13,16-17H,1-9,11,14-15,18H2,(H,21,22) 14-phenyltetradecanoic acid 304.24 53889721 BXGC0023745 PRUNUS INHIBITOR A C30H24O10 LQRHGTVFFPMWCG-TWEJZXOZSA-N Oc1ccc(cc1)[C@@H]1Oc2c(C[C@@H]1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26-,27-,29-,30+/m0/s1 544.14 5317051 BXGC0023746 rosarin C20H28O10 IEBFEMIXXHIISM-YZOUKVLTSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol 428.17 10320370 BXGC0023747 n.a C30H44O3 KXZSCUWAMZKCDF-XQCXZWNKSA-N C[C@@H]([C@H]1CC[C@@]2([C@H](C1=C)CC1=C2CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,18,21,23,25H,3,8-9,11-17H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,25-,29+,30-/m1/s1 452.33 BXGC0023748 n.a C44H30O14 RXXJCNZQUVFAIA-QZTJIDSGSA-N COc1c2ccoc2c2c(c1c1c(OC)c3ccoc3c3c1c(=O)cc(o3)c1cc(O)c(c3c1C=C[C@H](O3)C)O)c(=O)cc(o2)c1cc(O)c(c2c1C=C[C@H](O2)C)O InChI=1S/C44H30O14/c1-17-5-7-19-23(13-27(47)35(49)39(19)55-17)29-15-25(45)31-33(37(51-3)21-9-11-53-41(21)43(31)57-29)34-32-26(46)16-30(58-44(32)42-22(10-12-54-42)38(34)52-4)24-14-28(48)36(50)40-20(24)8-6-18(2)56-40/h5-18,47-50H,1-4H3/t17-,18-/m1/s1 782.16 BXGC0023749 WURCS=2.0/3,4,3/[a2122h-1b_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O]/1-2-2-3/a4-b1_b3-c1_b6-d1 C26H45NO21 BFGVXIPWHNYMBB-AHPNUANZSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2N=C(O)C)O)O)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C26H45NO21/c1-6(31)27-11-15(35)12(32)7(2-28)44-24(11)42-5-10-14(34)22(48-25-19(39)16(36)13(33)8(3-29)45-25)20(40)26(46-10)47-21-9(4-30)43-23(41)18(38)17(21)37/h7-26,28-30,32-41H,2-5H2,1H3,(H,27,31)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16+,17-,18-,19 N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]aceta 707.25 91852535 BXGC0023750 Spiro[4.4]nonan-2-one C9H14O APNPZXFYPYMTJD-UHFFFAOYSA-N O=C1CCC2(C1)CCCC2 InChI=1S/C9H14O/c10-8-3-6-9(7-8)4-1-2-5-9/h1-7H2 spiro[4.4]nonan-3-one 138.1 549163 BXGC0023751 3',5,5',7-Tetrahydroxyflavanone C15H12O6 AYHOUUNTAVCXBN-ZDUSSCGKSA-N Oc1cc(O)cc(c1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C15H12O6/c16-8-1-7(2-9(17)3-8)13-6-12(20)15-11(19)4-10(18)5-14(15)21-13/h1-5,13,16-19H,6H2/t13-/m0/s1 (2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 52945930 50114931 CHEMBL1272251 BXGC0023752 Dibenzofuran-3-sulfonic Acid C12H8O4S QQYILFJVCFLPNB-UHFFFAOYSA-N OS(=O)(=O)c1ccc2c(c1)oc1c2cccc1 InChI=1S/C12H8O4S/c13-17(14,15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8/h1-7H,(H,13,14,15) dibenzofuran-3-sulfonic acid 248.01 3616629 BXGC0023753 Ohchnolide B C35H44O10 CSXRQWINVNDPIA-ISDWWLKNSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C2)c1ccoc1)(C)[C@H](C[C@H]3OC(=O)C)OC(=O)C)C)\C InChI=1S/C35H44O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)14-26(43-20(5)37)34(30,7)24-13-27(38)44-23-12-22(21-10-11-40-15-21)18(3)28(23)35(24,31)8/h9-11,15,22-26,29-31H,12-14,16H2,1-8H3/b17-9+/t22-,23+,24-,25-,26+,29-,30+,31-,33-,34+,35-/ 624.29 21581584 CHEMBL451858 BXGC0023754 4',7-Dimethoxyisoflavone C17H14O4 LPNBCGIVZXHHHO-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3 7-methoxy-3-(4-methoxyphenyl)chromen-4-one 282.09 136419 CHEMBL12658 BXGC0023755 Zanthobungeanine C16H17NO3 SYNIFQKDJZQOLI-UHFFFAOYSA-N COc1cccc2c1n(C)c(=O)c1c2OC(C)(C)C=C1 InChI=1S/C16H17NO3/c1-16(2)9-8-11-14(20-16)10-6-5-7-12(19-4)13(10)17(3)15(11)18/h5-9H,1-4H3 7-methoxy-2,2,6-trimethylpyrano[3,2-c]quinolin-5-one 271.12 5315422 BXGC0023756 L-Leucine, (S)- C19H28N2O4 SXSUAHINKAZKLI-UHFFFAOYSA-N CC(CC(C(=O)O)NC(=NC(C(=O)O)CC(C)C)c1ccccc1)C InChI=1S/C19H28N2O4/c1-12(2)10-15(18(22)23)20-17(14-8-6-5-7-9-14)21-16(19(24)25)11-13(3)4/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,21)(H,22,23)(H,24,25) 2-[[N-(1-carboxy-3-methylbutyl)-C-phenylcarbonimidoyl]amino]-4-methylpentanoic acid 348.2 312911 BXGC0023757 Salvicanol C21H32O3 ZDTGWUOVMWQKPA-UWJYYQICSA-N COc1c(O)c2C[C@@]3(O)CCCC([C@@H]3CCc2cc1C(C)C)(C)C InChI=1S/C21H32O3/c1-13(2)15-11-14-7-8-17-20(3,4)9-6-10-21(17,23)12-16(14)18(22)19(15)24-5/h11,13,17,22-23H,6-10,12H2,1-5H3/t17-,21-/m0/s1 (6aS,10aS)-2-methoxy-7,7-dimethyl-3-propan-2-yl-6,6a,8,9,10,11-hexahydro-5H-dibenzo[3,1-d:4',5'-e][7]annulene-1,10a-diol 332.24 101607178 BXGC0023758 n.a C21H34O2 RYZWGMWTQHDMFP-GRKUEHCHSA-N C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)C InChI=1S/C21H34O2/c1-14(13-19(22)23)7-9-17-15(2)8-10-18-20(4,5)16(3)11-12-21(17,18)6/h13,16-18H,2,7-12H2,1,3-6H3,(H,22,23)/b14-13+/t16-,17-,18-,21+/m0/s1 318.26 BXGC0023759 trans-2-Undecen-1-ol C11H22O SKBIQKQBLQHOSU-MDZDMXLPSA-N CCCCCCCC/C=C/CO InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10,12H,2-8,11H2,1H3/b10-9+ (E)-undec-2-en-1-ol 170.17 5365004 CHEMBL2228467 BXGC0023760 n.a C48H74O20 MFCDXASKKIKQKC-YOMMQQIUSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)OC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H74O20/c1-20(18-60-43-39(57)38(56)36(54)31(17-49)65-43)10-13-48(59)21(2)34-30(68-48)16-29-27-9-8-25-14-26(52)15-33(47(25,7)28(27)11-12-46(29,34)6)66-45-42(67-44-40(58)37(55)35(53)22(3)62-44)41(64-24(5)51)32(19-61-45)63-23(4)50/h8,21-22,26-45,4 970.48 BXGC0023761 n.a C19H32O7 QCWVLOHTLDDUEL-HDXVEMSYSA-N OC[C@H]1O[C@@H](O[C@H]2CC(=C(C(C2)(C)C)/C=C/[C@H](O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,11-12,14-18,20-24H,7-9H2,1-4H3/b6-5+/t11-,12+,14-,15-,16+,17-,18-/m1/s1 372.21 BXGC0023762 Cassialactone C16H16O6 SOTIRKODYDVBCJ-UHFFFAOYSA-N COc1cc2cc3CC(C)(O)COC(=O)c3c(c2c(c1)O)O InChI=1S/C16H16O6/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)12(8)14(18)13(9)15(19)22-7-16/h3-5,17-18,20H,6-7H2,1-2H3 4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one 304.09 627638 BXGC0023763 isopetasin C20H28O3 OFDHBFFGRFCQOW-KSEJUSODSA-N C/C=C(\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C)/C InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,18H,8-9,11H2,1-6H3/b13-7-/t14-,18+,20+/m0/s1 [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate 316.2 5318627 CHEMBL3291074 BXGC0023764 erysimoside C35H52O14 KQBVSIZPUWODNU-VRQSBXMXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,2 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]p 696.34 12308885 BXGC0023765 (+)-Ampelopsin A C28H22O6 BRKQVFGKIFSZIN-QWMXJGQVSA-N Oc1ccc(cc1)[C@H]1c2cc(O)cc(c2[C@H]2c3c([C@@H]1O)cccc3O[C@@H]2c1ccc(cc1)O)O InChI=1S/C28H22O6/c29-16-8-4-14(5-9-16)23-20-12-18(31)13-21(32)24(20)26-25-19(27(23)33)2-1-3-22(25)34-28(26)15-6-10-17(30)11-7-15/h1-13,23,26-33H/t23-,26-,27-,28+/m0/s1 454.14 46230149 CHEMBL601296 BXGC0023766 Pseudo-cyclocitral C10H16O FDSNFOIVNIUNDP-UHFFFAOYSA-N O=CC1CCC(=CC1(C)C)C InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h6-7,9H,4-5H2,1-3H3 2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde 152.12 102680 BXGC0023767 n.a C5H12O5 HEBKCHPVOIAQTA-ZXFHETKHSA-N OC[C@H]([C@H]([C@H](CO)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- 152.07 RB0 CHEMBL3137744 BXGC0023768 2,3-Dihydrorobustaflavone C30H20O10 XUAORUWVUTVEEC-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2O)O)O InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-9,11-12,24,31-35,38H,10H2 6-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 540.11 76315513 CHEMBL2253314 BXGC0023769 n.a C12H7ClOS VDWVTFUECRWWOG-SNVBAGLBSA-N ClC[C@@H](C#Cc1ccc(s1)C#CC#C)O InChI=1S/C12H7ClOS/c1-2-3-4-11-7-8-12(15-11)6-5-10(14)9-13/h1,7-8,10,14H,9H2/t10-/m1/s1 233.99 BXGC0023770 nicotine C10H14N2 SNICXCGAKADSCV-JTQLQIEISA-O CN1CCC[C@H]1C1=C[NH+]=CC=C1 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium 163.12 6919000 BXGC0023771 1,4-Dichlorobenzene C6H4Cl2 OCJBOOLMMGQPQU-UHFFFAOYSA-N Clc1ccc(cc1)Cl InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H 1,4-dichlorobenzene 145.97 4685 50159263 CHEMBL190982 BXGC0023772 isodaucene C15H24 RLNLRKHTQIXWHM-UHFFFAOYSA-N CC1=CCC2(C(CC1)C(CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,13-14H,1,5-6,8-10H2,2-4H3 6,8a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene 204.19 73809332 BXGC0023773 ethylene dichloride C2H4Cl2 WSLDOOZREJYCGB-UHFFFAOYSA-N ClCCCl InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 1,2-dichloroethane 97.97 11 DB03733 DCE CHEMBL16370 BXGC0023774 Pterodontoside A C21H32O8 AKZZXWNFVQXXFN-QHJPBWEBSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@H](C3=C[C@@H](CC[C@@]23C)C(=C)C(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-10-4-5-15(29-20-18(25)17(24)16(23)14(9-22)28-20)21(3)7-6-12(8-13(10)21)11(2)19(26)27/h8,10,12,14-18,20,22-25H,2,4-7,9H2,1,3H3,(H,26,27)/t10-,12+,14+,15+,16+,17-,18+,20-,21+/m0/s1 2-[(2R,4aR,5R,8S)-4a,8-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid 412.21 10621611 BXGC0023775 Soyasaponin II methyl ester C48H78O17 YQQPOCSAGKUABB-YRGOWXAZSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O17/c1-22-30(52)32(54)35(57)40(61-22)64-37-31(53)25(50)20-60-41(37)65-38-34(56)33(55)36(39(58)59-9)63-42(38)62-29-13-14-45(5)26(46(29,6)21-49)12-15-48(8)27(45)11-10-23-24-18-43(2,3)19-28(51)44(24,4)16-17-47(23,48)7/h10,22,24-38,40-42,49-57H methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-t 926.52 101638318 BXGC0023776 n.a C21H20O10 HQNOUCSPWAGQND-FJKPBZLMSA-N O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m1/s1 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 24824094 CHEMBL1288270 BXGC0023777 n.a C15H21NO7 QAPZTOGRKYULRD-KZROGLGVSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\[C@@H]1OC(=O)[C@@H]([C@H]1O)C)/C InChI=1S/C15H21NO7/c1-6(3-10-13(19)7(2)15(22)23-10)9-5-16-12(14(20)21)8(9)4-11(17)18/h3,7-10,12-13,16,19H,4-5H2,1-2H3,(H,17,18)(H,20,21)/b6-3-/t7-,8+,9-,10+,12+,13-/m1/s1 327.13 BXGC0023778 n.a C16H28O7 AOHQEWBMTRLCSX-BWIHPHPWSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3C([C@@]2(C)C[C@H]3O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O7/c1-15(2)7-4-10(16(15,3)5-8(7)18)23-14-13(21)12(20)11(19)9(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3/t7-,8+,9+,10+,11+,12-,13+,14-,16-/m0/s1 332.18 BXGC0023779 Mastigophorene C C30H42O4 MCXRIDOZKCUBHM-LOYHVIPDSA-N Cc1cc(c(c(c1Cc1cc(O)c(c(c1)[C@@]1(C)CCCC1(C)C)O)O)O)[C@@]1(C)CCCC1(C)C InChI=1S/C30H42O4/c1-18-14-21(29(6)12-8-10-27(29,2)3)26(34)24(32)20(18)15-19-16-22(25(33)23(31)17-19)30(7)13-9-11-28(30,4)5/h14,16-17,31-34H,8-13,15H2,1-7H3/t29-,30-/m1/s1 3-[[3,4-dihydroxy-5-[(1S)-1,2,2-trimethylcyclopentyl]phenyl]methyl]-4-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol 466.31 10253995 BXGC0023780 Rubioncolin B C31H24O10 XKMQEXKAMXHKQU-YVWBODOZSA-N COC(=O)c1c(O)c2ccccc2c2c1[C@@H]1Oc3c4ccccc4c(c(c3C3C1(O2)C(C)(C)OC3=O)C(=O)OC)O InChI=1S/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21?,26-,31?/m0/s1 556.14 5321015 BXGC0023781 Astraisoflavan glucoside C23H24O11 LQEMSOXERJRDFG-JTLUYSSBSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-14-6-5-11(18(26)22(14)31-2)13-9-32-15-7-10(3-4-12(15)17(13)25)33-23-21(29)20(28)19(27)16(8-24)34-23/h3-7,9,16,19-21,23-24,26-29H,8H2,1-2H3/t16-,19-,20+,21-,23-/m1/s1 3-(2-hydroxy-3,4-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 476.13 46899140 BXGC0023782 Parviflorone E C27H30O6 UNVAVUJKWGNUOH-SXOMAYOGSA-N OC1=C2C(=CC=C3[C@]2(C)CCC[C@]3(C)COC(=O)c2ccc(c(c2)O)O)C=C(C1=O)C(C)C InChI=1S/C27H30O6/c1-15(2)18-12-16-7-9-21-26(3,10-5-11-27(21,4)22(16)24(31)23(18)30)14-33-25(32)17-6-8-19(28)20(29)13-17/h6-9,12-13,15,28-29,31H,5,10-11,14H2,1-4H3/t26-,27+/m1/s1 [(1S,4aS)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl 3,4-dihydroxybenzoate 450.2 10366501 BXGC0023783 (r,e)-5-(5,7-dimethoxy-3-oxo-1,3-dihydroisobenzofuran-1-yl)2-(prop-1-enyl)pyridin-4(1h)-one C18H17NO5 VHRYRCYSKWAFFV-BDUNBXCCSA-N C/C=C/c1[nH]cc(c(=O)c1)[C@@H]1OC(=O)c2c1c(OC)cc(c2)OC InChI=1S/C18H17NO5/c1-4-5-10-6-14(20)13(9-19-10)17-16-12(18(21)24-17)7-11(22-2)8-15(16)23-3/h4-9,17H,1-3H3,(H,19,20)/b5-4+/t17-/m0/s1 5-[(1R)-5,7-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-2-[(E)-prop-1-enyl]-1H-pyridin-4-one 327.11 24761000 BXGC0023784 n.a C23H23NO5 OXEZOWCIRUNPIN-QHCPKHFHSA-N CCO[C@H]1c2c(ccc(c2OC)OC)c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C23H23NO5/c1-5-27-23-20-14(8-9-17(25-3)22(20)26-4)15-7-6-13-10-18-19(29-12-28-18)11-16(13)21(15)24(23)2/h6-11,23H,5,12H2,1-4H3/t23-/m0/s1 (13S)-13-ethoxy-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 393.16 25768645 BXGC0023785 4'-Epibileucofisetinidin C30H26O11 CLPJKIKSHFLLGR-ZSBACWSISA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1cc2c(cc1O)O[C@@H]([C@H]([C@H]2O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-3-4-15-23(9-14)40-29(12-1-5-18(32)21(35)7-12)27(38)25(15)16-10-17-24(11-20(16)34)41-30(28(39)26(17)37)13-2-6-19(33)22(36)8-13/h1-11,25-39H/t25-,26+,27+,28+,29-,30-/m1/s1 (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7-triol 562.15 102115500 BXGC0023786 3-hydroxymyristate C14H28O3 ATRNZOYKSNPPBF-UHFFFAOYSA-M CCCCCCCCCCCC(CC(=O)[O-])O InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 3-hydroxytetradecanoate 243.2 22053132 BXGC0023787 (-)-Neomenthol C10H20O NOOLISFMXDJSKH-IVZWLZJFSA-N C[C@H]1CC[C@@H]([C@@H](C1)O)C(C)C InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m0/s1 (1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol 156.15 6566020 BXGC0023788 Kakkanin C27H30O14 ODHKRSFJWQEWGG-HWGSVKNTSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O14/c1-36-12-4-2-11(3-5-12)14-8-37-17-7-13(6-15(28)19(17)20(14)30)40-27-25(35)23(33)22(32)18(41-27)10-39-26-24(34)21(31)16(29)9-38-26/h2-8,16,18,21-29,31-35H,9-10H2,1H3/t16-,18-,21+,22-,23+,24-,25-,26+,27-/m1/s1 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 578.16 44257291 BXGC0023789 Linolenyl alcohol C18H32O IKYKEVDKGZYRMQ-IUQGRGSQSA-N OCCCCCCCC/C=C/C/C=C/C/C=C/CC InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3+,7-6+,10-9+ (9E,12E,15E)-octadeca-9,12,15-trien-1-ol 264.25 5367327 BXGC0023790 Santenone alcohol C9H16O HPTJCOFEESYONH-UHFFFAOYSA-N OC1CC2C(C1(C)CC2)C InChI=1S/C9H16O/c1-6-7-3-4-9(6,2)8(10)5-7/h6-8,10H,3-5H2,1-2H3 4,7-dimethylbicyclo[2.2.1]heptan-3-ol 140.12 5321107 BXGC0023791 n.a C20H24N2O3 DRYXIMTVLUTZDF-DBVUQKKJSA-N COC(=O)[C@]1(CO[C@]2([C@@H]1CCN(C2)C)C=C)c1cc2c([nH]1)cccc2 InChI=1S/C20H24N2O3/c1-4-19-12-22(2)10-9-16(19)20(13-25-19,18(23)24-3)17-11-14-7-5-6-8-15(14)21-17/h4-8,11,16,21H,1,9-10,12-13H2,2-3H3/t16-,19+,20-/m0/s1 340.18 BXGC0023792 Oxalicumone C C17H18O8 JDTXOMFNSOSPQZ-INIZCTEOSA-N COC(=O)CCc1oc2cc(C)cc(c2c(=O)c1[C@@H](C(=O)OC)O)O InChI=1S/C17H18O8/c1-8-6-9(18)13-11(7-8)25-10(4-5-12(19)23-2)14(15(13)20)16(21)17(22)24-3/h6-7,16,18,21H,4-5H2,1-3H3/t16-/m0/s1 methyl 3-[5-hydroxy-3-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-7-methyl-4-oxochromen-2-yl]propanoate 350.1 122399807 BXGC0023793 n.a C12H18O10 GPNBVTXKEGZPLX-NFBQDZRMSA-N C[C@@H]1O[C@@H]2O[C@H]3[C@@H](O[C@@H]2[C@@H]([C@H]1O)O)O[C@@H]([C@@H]([C@@H]3O)O)C(=O)O InChI=1S/C12H18O10/c1-2-3(13)4(14)8-11(19-2)21-9-6(16)5(15)7(10(17)18)20-12(9)22-8/h2-9,11-16H,1H3,(H,17,18)/t2-,3-,4+,5+,6-,7-,8+,9+,11+,12+/m0/s1 322.09 BXGC0023794 n.a C16H24O4 JZLXEKNVCWMYHI-CYBMUJFWSA-N CCCC[C@H](CC(=O)CCc1ccc(c(c1)OC)O)O InChI=1S/C16H24O4/c1-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(10-12)20-2/h7,9-10,13,17,19H,3-6,8,11H2,1-2H3/t13-/m1/s1 280.17 BXGC0023795 pisiferic acid C20H28O3 ATHWSPHADLLZSS-PXNSSMCTSA-N OC(=O)[C@@]12CCCC([C@@H]2CCc2c1cc(O)c(c2)C(C)C)(C)C InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1 (4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid 316.2 162209 BXGC0023796 Mesembryanthemoidigenic acid C30H48O4 CZWBKSDPBWNHGO-VQXBMOPTSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)C1=CCC3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21?,22?,23-,26+,27-,28+,29+,30-/m0/s1 (2R,4aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 23723036 CHEMBL1886861 BXGC0023797 Lonijaposide O C24H29NO11 NAPHCTLCUKYBIG-KMRSAXKXSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)[C@H](C(=O)O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H29NO11/c1-3-14-15(7-6-13-5-4-8-25(9-13)12(2)21(30)31)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3-9,11-12,14-15,17-20,23-24,26-29H,1,10H2,2H3,(H-,30,31,32,33)/b7-6+/t12-,14+,15-,17+,18+,19-,20+,23-,24-/m0/s1 (2S)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate 507.17 76335387 CHEMBL3092662 BXGC0023798 Taxuspine L C32H46O13 NSFKWNXCHYPDIT-PNQAOHGVSA-N OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](OC(=O)C)[C@@H]1C[C@H](OC(=O)C)C(=C(C1(C)C)[C@H]([C@@H]2OC(=O)C)OC(=O)C)C)C)OC(=O)C InChI=1S/C32H46O13/c1-14-23(40-15(2)34)11-22-28(43-18(5)37)27-21(13-33)24(41-16(3)35)12-25(42-17(4)36)32(27,10)30(45-20(7)39)29(44-19(6)38)26(14)31(22,8)9/h21-25,27-30,33H,11-13H2,1-10H3/t21-,22+,23+,24+,25+,27+,28-,29-,30+,32-/m1/s1 638.29 5321753 CHEMBL421875 BXGC0023799 Ichthynone C23H20O7 NPYOKEDYJXYSTA-UHFFFAOYSA-N COc1cc2c(=O)c(coc2c2c1OC(C)(C)C=C2)c1cc2OCOc2cc1OC InChI=1S/C23H20O7/c1-23(2)6-5-12-21-14(8-19(26-4)22(12)30-23)20(24)15(10-27-21)13-7-17-18(29-11-28-17)9-16(13)25-3/h5-10H,11H2,1-4H3 6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one 408.12 3428129 CHEMBL3039125 BXGC0023800 Carthamine C43H42O22 UZPQVEVQJJKELH-KWDKBHTDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1(O)C(=O)C(=C(C(=C(/C=C/c2ccc(cc2)O)O)C1=O)O)C=C1C(=C(C(=O)/C=C/c2ccc(cc2)O)C(=O)C(C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-48,5 6-[[2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R,4S,5S,6R)-3,4,5- 910.22 101973288 BXGC0023801 6,7-Dimethoxy-3-(2,4,5-Trimethoxyphenyl)Chromen-4-One C20H20O7 ADVSBKKAOLGTQF-UHFFFAOYSA-N COc1cc(OC)c(cc1OC)c1coc2c(c1=O)cc(c(c2)OC)OC InChI=1S/C20H20O7/c1-22-14-8-18(25-4)16(23-2)6-11(14)13-10-27-15-9-19(26-5)17(24-3)7-12(15)20(13)21/h6-10H,1-5H3 6,7-dimethoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one 372.12 632958 CHEMBL234933 BXGC0023802 1-Hydroxycyclocolorenone C15H22O2 ZBZKCPGSZOLGGP-LGRMDKJXSA-N O=C1C[C@@]2(C(=C1C)[C@@H]1[C@@H](C1(C)C)CC[C@@H]2C)O InChI=1S/C15H22O2/c1-8-5-6-10-13(14(10,3)4)12-9(2)11(16)7-15(8,12)17/h8,10,13,17H,5-7H2,1-4H3/t8-,10-,13-,15+/m0/s1 (1aS,4S,4aR,7bR)-4a-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4,5,7b-hexahydrocyclopropa[e]azulen-6-one 234.16 44566212 CHEMBL506355 BXGC0023803 n.a C30H50O4 LBWOQWCMNAJNNC-MZKSHMHJSA-N OC[C@@]([C@H]1CC[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C InChI=1S/C30H50O4/c1-25(2)21-11-16-28(5)22(26(21,3)14-12-23(25)32)9-8-19-20(10-15-27(19,28)4)30(7)17-13-24(34-30)29(6,33)18-31/h19-22,24,31,33H,8-18H2,1-7H3/t19-,20+,21+,22-,24-,26+,27-,28-,29+,30+/m1/s1 474.37 BXGC0023804 1,5-dihydroxy-2,3-dimethoxy-10-methyl-9-acridone C16H15NO5 WUPPOLDDVHCHKK-UHFFFAOYSA-N COc1cc2c(c(c1OC)O)c(=O)c1c(n2C)c(O)ccc1 InChI=1S/C16H15NO5/c1-17-9-7-11(21-2)16(22-3)15(20)12(9)14(19)8-5-4-6-10(18)13(8)17/h4-7,18,20H,1-3H3 1,5-dihydroxy-2,3-dimethoxy-10-methylacridin-9-one 301.1 14463129 CHEMBL1928574 BXGC0023805 Eryvarin S C25H26O4 JHTBRTCHMPUCQR-UHFFFAOYSA-N CC(=CCc1cc2c(=O)c(coc2c(c1O)CC=C(C)C)c1ccc(cc1)O)C InChI=1S/C25H26O4/c1-15(2)5-7-18-13-21-24(28)22(17-8-10-19(26)11-9-17)14-29-25(21)20(23(18)27)12-6-16(3)4/h5-6,8-11,13-14,26-27H,7,12H2,1-4H3 7-hydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one 390.18 11773708 BXGC0023806 Gypenoside LII C47H78O18 XFPBYUCYWVUISN-RTSVSFOISA-N OC[C@H]1O[C@@H](OCC(C2CCC3(C2C(O)CC2C3(C)CCC3C2(C=O)CCC(C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2OC2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O18/c1-22(2)9-8-13-47(59,21-61-40-37(57)36(56)34(54)27(18-48)63-40)24-10-14-45(7)31(24)25(50)17-29-44(45,6)15-11-28-43(4,5)30(12-16-46(28,29)20-49)64-42-39(33(53)26(51)19-60-42)65-41-38(58)35(55)32(52)23(3)62-41/h9,20,23-42,48,50-59H,8,10-1 3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-17-[2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12 930.52 11968532 BXGC0023807 Norstaminone A C30H36O9 PHXNLVUWPCOMGG-HSGILHHISA-N C=C/C(=C\[C@H]1C(=O)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)C)[C@H](C2(C)C)O)/C(=O)C InChI=1S/C30H36O9/c1-8-19(16(2)31)14-21-24(34)22(37-17(3)32)15-23-29(5,6)26(35)25(38-18(4)33)27(30(21,23)7)39-28(36)20-12-10-9-11-13-20/h8-14,21-23,25-27,35H,1,15H2,2-7H3/b19-14+/t21-,22+,23-,25-,26+,27-,30+/m0/s1 [(1R,2S,3S,4aS,6R,8R,8aS)-8-[(1E)-2-acetylbuta-1,3-dienyl]-2,6-diacetyloxy-3-hydroxy-4,4,8a-trimethyl-7-oxo-2,3,4a,5,6,8-hexahydro-1H-naphthalen-1-yl] benzoate 540.24 10414921 CHEMBL472848 BXGC0023808 2alpha,3beta,4beta,11alpha,14beta-Pentahydroxy-12-oxo-20,21,22,23-tetradehydro-5alpha-bufanolide C24H32O8 BQXLDTNVUMHVIU-HHEQBEILSA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)C(=O)[C@@H](O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H]([C@@H]2O)O)O InChI=1S/C24H32O8/c1-22-9-15(25)19(28)18(27)14(22)5-4-13-17(22)20(29)21(30)23(2)12(7-8-24(13,23)31)11-3-6-16(26)32-10-11/h3,6,10,12-15,17-20,25,27-29,31H,4-5,7-9H2,1-2H3/t12-,13-,14+,15-,17-,18-,19+,20+,22+,23+,24+/m1/s1 5-[(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-2,3,4,11,14-pentahydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 448.21 21579653 BXGC0023809 n.a C30H52O4 SHCBCKBYTHZQGZ-AJZBJTNWSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@H]2[C@@]1(C)CC[C@H](C2(C)C)O)O)C)(O)C)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30-/m0/s1 476.39 BXGC0023810 (S)-2-Heptanethiol C7H16S DAZNOIJJVKASGS-ZETCQYMHSA-N CCCCC[C@@H](S)C InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1 (2S)-heptane-2-thiol 132.1 76961478 BXGC0023811 oridonin C20H28O6 SDHTXBWLVGWJFT-HPWLIDOFSA-N C=C1[C@@H]2CCC3[C@@](C1=O)(C2O)C1(O)OCC23[C@H](O)CCC(C2[C@@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11?,12+,13?,15?,16-,18?,19+,20?/m0/s1 364.19 91973790 BXGC0023812 POLYGONATOSIDE A C45H70O19 LVSQNJFSNSFJQF-FAWHBWOFSA-N OC[C@H]1O[C@@H](OC[C@@H]2CC[C@@]3(OC2)O[C@@H]2[C@H]([C@@H]3C)[C@@]3([C@@H](C2)[C@@H]2CC=C4[C@]([C@H]2CC3=O)(C)CC[C@@H](C4)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H70O19/c1-18-30-26(64-45(18)10-7-20(17-58-45)16-57-40-36(54)33(51)31(49)27(14-46)61-40)12-25-23-6-5-21-11-22(8-9-43(21,3)24(23)13-29(48)44(25,30)4)60-41-38(56)35(53)39(19(2)59-41)63-42-37(55)34(52)32(50)28(15-47)62-42/h5,18-20,22-28,30-42,46-4 914.45 11182156 CHEMBL444418 BXGC0023813 1,3-diiodo-2-propanol C3H6I2O DNKPFCQEGBJJTE-UHFFFAOYSA-N ICC(CI)O InChI=1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2 1,3-diiodopropan-2-ol 311.85 68295 CHEMBL3707258 BXGC0023814 Triptinin B C20H26O3 FBHMVUCYIROVOC-JXFKEZNVSA-N OC(=O)C1=C(C)[C@H]2[C@@](CC1)(C)c1ccc(c(c1CC2)O)C(C)C InChI=1S/C20H26O3/c1-11(2)13-5-8-17-15(18(13)21)6-7-16-12(3)14(19(22)23)9-10-20(16,17)4/h5,8,11,16,21H,6-7,9-10H2,1-4H3,(H,22,23)/t16-,20-/m0/s1 (4aS,10aS)-8-hydroxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid 314.19 10064252 BXGC0023815 (3S,3abeta,6abeta,9abeta,9balpha)-3beta,9beta-Dimethyl-5beta,8alpha-dihydroxy-6-methylenedecahydroazuleno[4,5-b]furan-2(3H)-one C15H22O4 FZHVZHPJLXWJIZ-FXBRUWNDSA-N O[C@H]1C[C@@H]2[C@H]([C@@H]1C)[C@H]1OC(=O)[C@H]([C@@H]1C[C@H](C2=C)O)C InChI=1S/C15H22O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9-,10-,11+,12-,13-,14-/m0/s1 (3S,3aS,5R,6aR,8S,9S,9aR,9bS)-5,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one 266.15 102247110 BXGC0023816 n.a C35H46O20 FDUMKOUWARULGH-JWIWIHJTSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)39)4-7-24(42)53-30-23(13-37)52-35(49-9-8-16-2-5-17(38)19(40)10-16)32(55-33-28(46)25(43)20(41)14-50-33)31(30)54-34-29(47)27(45)26(44)22(12-36)51-34/h2-7,10-11,20,22-23,25-41,43-47H,8-9,12-14H2,1H3/t20-,22-,23-,25 786.26 BXGC0023817 (2S)-2alpha-[(2S,3R)-2-(Hydroxymethyl)-3-(3-methoxy-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-5,7-dihydroxy-2,3-dihydro-4H-1-benzopyran-4-one C25H22O9 CRPGUMMYQABYES-BFMBIBTESA-N OC[C@@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-9,19,23,25-29H,10-11H2,1H3/t19-,23-,25+/m0/s1 (2S)-5,7-dihydroxy-2-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 466.13 93022855 BXGC0023818 dihydroartemisinin C15H24O5 BJDCWCLMFKKGEE-KXTPALSWSA-N O[C@H]1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14?,15-/m1/s1 284.16 456410 BXGC0023819 (2E,4E)-6-Hydroxy-2,6-dimethylhepta-2,4-dienal C9H14O2 VMRUOMPSDZHKQS-HLQBBKRNSA-N O=C/C(=C/C=C/C(O)(C)C)/C InChI=1S/C9H14O2/c1-8(7-10)5-4-6-9(2,3)11/h4-7,11H,1-3H3/b6-4+,8-5+ (2E,4E)-6-hydroxy-2,6-dimethylhepta-2,4-dienal 154.1 6429083 BXGC0023820 Irehdiamine C C22H38N2 POJWJINBSWQNEL-KUJPYBTHSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)N)C InChI=1S/C22H38N2/c1-14(24-4)18-7-8-19-17-6-5-15-13-16(23)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,24H,6-13,23H2,1-4H3/t14-,16-,17-,18+,19-,20-,21-,22+/m0/s1 (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine 330.3 102090481 BXGC0023821 8,8''-Bisgenkwanin C32H22O10 RVOYIHAAPJNILN-UHFFFAOYSA-N COc1cc(O)c2c(c1c1c(OC)cc(c3c1oc(cc3=O)c1ccc(cc1)O)O)oc(cc2=O)c1ccc(cc1)O InChI=1S/C32H22O10/c1-39-25-13-21(37)27-19(35)11-23(15-3-7-17(33)8-4-15)41-31(27)29(25)30-26(40-2)14-22(38)28-20(36)12-24(42-32(28)30)16-5-9-18(34)10-6-16/h3-14,33-34,37-38H,1-2H3 5-hydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 566.12 5316884 BXGC0023822 Prodioscin C51H84O21 UDGRURBOYOHXJJ-UEYNMNHTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)C(O4)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1 InChI=1S/C51H84O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h 1032.55 102151597 BXGC0023823 (3E,7E)-10beta,13alpha-Diacetoxy-2alpha,5alpha,20-trihydroxy-3,8-secotaxa-3,7,11-trien-9-one C24H34O8 UEZIGKQZNLXFIA-JDWSNWMQSA-N OC/C/1=C\[C@H](O)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](C(=O)/C(=C/C[C@@H]1O)/C)OC(=O)C)C InChI=1S/C24H34O8/c1-12-7-8-18(28)16(11-25)9-19(29)17-10-20(31-14(3)26)13(2)21(24(17,5)6)23(22(12)30)32-15(4)27/h7,9,17-20,23,25,28-29H,8,10-11H2,1-6H3/b12-7+,16-9+/t17-,18-,19-,20-,23+/m0/s1 [(1R,2S,3E,5S,7E,10R,13S)-10-acetyloxy-2,5-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate 450.23 100959014 BXGC0023824 4'-O-Methylochnaflavone C31H20O10 PRQWQWSKFNQAOG-UHFFFAOYSA-N COc1ccc(cc1Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C31H20O10/c1-38-24-7-4-16(26-14-23(37)31-21(35)10-18(33)12-29(31)41-26)8-27(24)39-19-5-2-15(3-6-19)25-13-22(36)30-20(34)9-17(32)11-28(30)40-25/h2-14,32-35H,1H3 2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one 552.11 5384799 CHEMBL188147 BXGC0023825 n.a C20H20O12 ZHEOTFNZFFJRMY-DPZUNCSASA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)c2c(o3)cc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H20O12/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)19(16(26)13(11)14(6)24)32-20-18(28)17(27)15(25)12(5-21)31-20/h2-4,12,15,17-18,20-23,25-28H,5H2,1H3/t12-,15-,17+,18-,20+/m1/s1 1,3,6-trihydroxy-7-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 452.1 73354034 CHEMBL2436927 BXGC0023826 mudanpioside C C30H32O13 HMSMTLNPCAHHGP-IPRVBXPUSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccc(cc1)O)O[C@@]12C[C@@H]3[C@@]2(COC(=O)c2ccccc2)C2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)15-5-3-2-4-6-15)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)16-7-9-17(31)10-8-16/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26?,27+,28+,29-,30+/m1/s1 600.18 11801727 BXGC0023827 Apterin C20H24O10 ALEQYOXVXJKFOM-KTZZUYPUSA-N OC[C@H]1O[C@@H](OC([C@H]2Oc3c([C@H]2O)c2oc(=O)ccc2cc3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1 (8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one 424.14 57459455 BXGC0023828 n.a C33H52O8 WXMARHKAXWRNDM-RBRZMXFVSA-N OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30+,31+,32+,33-/m 576.37 BXGC0023829 Cedrene epoxide C15H24O HZRFVTRTTXBHSE-UHFFFAOYSA-N CC1CCC2C31CC1OC1(C(C3)C2(C)C)C InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-7-15(9,10)8-12-14(11,4)16-12/h9-12H,5-8H2,1-4H3 220.18 122510 BXGC0023830 Velucryptine C18H17NO4 ASTOIWBYEXCYLL-UHFFFAOYSA-N COc1ccc(cc1)C(=O)C1=NCCc2c1cc(O)c(c2)OC InChI=1S/C18H17NO4/c1-22-13-5-3-11(4-6-13)18(21)17-14-10-15(20)16(23-2)9-12(14)7-8-19-17/h3-6,9-10,20H,7-8H2,1-2H3 (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-(4-methoxyphenyl)methanone 311.12 183656 BXGC0023831 Crocusatin G C12H20O2 AWEBWMVKWDSYSS-VIFPVBQESA-N CCC(=O)C1=C(C)C[C@@H](CC1(C)C)O InChI=1S/C12H20O2/c1-5-10(14)11-8(2)6-9(13)7-12(11,3)4/h9,13H,5-7H2,1-4H3/t9-/m0/s1 1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propan-1-one 196.15 10921468 BXGC0023832 Acetylsventenicacid C22H32O4 OTGKWSJHAGHYIW-RNXAVOFCSA-N CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@@H](C4)CC3)(C)CCC[C@]2(C)C(=O)O InChI=1S/C22H32O4/c1-13-11-22-12-15(13)6-7-16(22)20(3)8-5-9-21(4,19(24)25)17(20)10-18(22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18+,20+,21+,22+/m1/s1 360.23 102004542 BXGC0023833 n.a C34H56O2 FKOIYZJFULCGFU-TUFCAKTQSA-N CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C)C InChI=1S/C34H56O2/c1-10-25(22(2)3)12-11-23(4)26-15-17-32(9)28-14-13-27-30(6,7)29(36-24(5)35)16-18-33(27)21-34(28,33)20-19-31(26,32)8/h23,25-29H,2,10-21H2,1,3-9H3/t23-,25+,26-,27-,28-,29+,31-,32+,33-,34+/m1/s1 496.43 BXGC0023834 Tigloylgomisin H C28H36O8 ZSAUXCVJDYCLRS-QEEHVONISA-N C/C=C(/C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O)\C InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10+/t16-,28-/m0/s1 500.24 5318766 CHEMBL1093179 BXGC0023835 gambogic acid C38H44O8 GEZHEQNLKAOMCA-VDMQVCGESA-N CC(=CCc1c2O[C@]34[C@@]5(CC=C(C(=O)O)C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/t23-,27+,36-,37+,38-/m1/s1 628.3 91668478 BXGC0023836 5-allyl cystein C6H11NO2S AMPHKYRLSOPVBX-UHFFFAOYSA-N OC(=O)C(NCC=C)CS InChI=1S/C6H11NO2S/c1-2-3-7-5(4-10)6(8)9/h2,5,7,10H,1,3-4H2,(H,8,9) 2-(prop-2-enylamino)-3-sulfanylpropanoic acid 161.05 23437571 BXGC0023837 Celorbicol 9-acetate 1,6-dibenzoate C31H36O7 AVFCIYBLYDYRES-CRBFZXEMSA-N CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@]1(C)[C@H](CC[C@H]3C)OC(=O)c1ccccc1)OC2(C)C)OC(=O)c1ccccc1 InChI=1S/C31H36O7/c1-19-16-17-24(36-27(33)21-12-8-6-9-13-21)30(5)25(35-20(2)32)18-23-26(31(19,30)38-29(23,3)4)37-28(34)22-14-10-7-11-15-22/h6-15,19,23-26H,16-18H2,1-5H3/t19-,23-,24+,25+,26-,30+,31-/m1/s1 520.25 44561176 CHEMBL452540 BXGC0023838 n.a C19H22O3 QPMKRRUDQIKGNH-UHFFFAOYSA-N CC(=CCc1c(O)ccc2c1oc(=O)cc2)CCC=C(C)C InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-10-16-17(20)11-8-15-9-12-18(21)22-19(15)16/h5,7-9,11-12,20H,4,6,10H2,1-3H3 8-(3,7-dimethylocta-2,6-dienyl)-7-hydroxychromen-2-one 298.16 78151388 BXGC0023839 STIGMASTEROL ACETATE C31H50O2 IZEUIYYDWBKERE-ZRODXFKISA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1 [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 454.38 6437330 BXGC0023840 CULIFOLIN C19H22O3 ZKUFWHYBAKVWMB-SOFGYWHQSA-N CC(=CCc1cc(/C=C/C(=O)O)cc2c1OC(C)(C)C=C2)C InChI=1S/C19H22O3/c1-13(2)5-7-15-11-14(6-8-17(20)21)12-16-9-10-19(3,4)22-18(15)16/h5-6,8-12H,7H2,1-4H3,(H,20,21)/b8-6+ (E)-3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-enoic acid 298.16 9861070 CHEMBL525913 BXGC0023841 tridec-2-ynyl 4-fluorobenzoate C20H27FO2 SAHAAPVMFZROLR-UHFFFAOYSA-N CCCCCCCCCCC#CCOC(=O)c1ccc(cc1)F InChI=1S/C20H27FO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-20(22)18-13-15-19(21)16-14-18/h13-16H,2-10,17H2,1H3 tridec-2-ynyl 4-fluorobenzoate 318.2 530964 BXGC0023842 Zexbrevin B C19H24O7 PKPVGZROZJWCTE-QXBGAFJESA-N CC(=C)C(=O)OC1CC2(C)OC(CC2O)(/C(=C\C2[C@@H]1C(=C)C(=O)O2)/C)O InChI=1S/C19H24O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,12-15,20,23H,1,4,7-8H2,2-3,5H3/b10-6-/t12?,13?,14?,15-,18?,19?/m0/s1 364.15 6443744 BXGC0023843 erythro-Guaiacylglycerol beta-coniferyl ether C20H24O7 FYEZJIXULOZDRT-WGLWSTOQSA-N OC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20+/m1/s1 (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol 376.15 21577856 CHEMBL560169 BXGC0023844 Simplexin C30H44O8 JAQJQYMDHBSCKO-LLHAPITGSA-N CCCCCCCCCC12O[C@H]3[C@@](O1)(C[C@H](C1(O2)C3[C@@H]2OC2(C(C2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21?,23-,24+,25?,26-,27?,28?,29?,30?/m1/s1 532.3 24883945 BXGC0023845 Hydroxymyoscorpine C20H31NO7 HRSGCYGUWHGOPY-OCOMMVLDSA-N C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)\C InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6+/t13-,15-,16-,20+/m1/s1 [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 397.21 12308839 BXGC0023846 (5S)-2,2,6-Trimethyl-10-isopropyl-2,3,4,5-tetrahydronaphtho[1,8-bc]oxocin-5alpha,11-diol C20H26O3 DYYRDAOHGZJZRW-HNNXBMFYSA-N CC(c1cc2ccc(c3c2c(c1O)OC(C)(C)CC[C@@H]3O)C)C InChI=1S/C20H26O3/c1-11(2)14-10-13-7-6-12(3)16-15(21)8-9-20(4,5)23-19(17(13)16)18(14)22/h6-7,10-11,15,21-22H,8-9H2,1-5H3/t15-/m0/s1 314.19 11461177 BXGC0023847 6,7-Dimethoxy-2-phenethylchromone C19H18O4 MVQOWXHYPYRBOE-UHFFFAOYSA-N COc1cc2oc(CCc3ccccc3)cc(=O)c2cc1OC InChI=1S/C19H18O4/c1-21-18-11-15-16(20)10-14(23-17(15)12-19(18)22-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3 6,7-dimethoxy-2-(2-phenylethyl)chromen-4-one 310.12 5316872 BXGC0023848 n.a C20H34O5 CNCXIENRSPUXDN-SEVYPCERSA-N OC[C@H](C(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)O InChI=1S/C20H34O5/c1-13(14(22)12-21)6-7-16-18(2)9-5-10-19(3,17(23)24)15(18)8-11-20(16,4)25/h14-16,21-22,25H,1,5-12H2,2-4H3,(H,23,24)/t14-,15-,16-,18+,19+,20-/m1/s1 354.24 BXGC0023849 methyllycaconitine C37H50N2O10 XLTANAWLDBYGFU-CBZNYASWSA-N CCN1C[C@@]2(CCC(C34[C@@H]1[C@@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@H](C2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)CC(C1=O)C InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22+,24-,2 682.35 54604862 BXGC0023850 Burttinol A C21H22O4 VJEUNRYOMSNQQE-UHFFFAOYSA-N C=CC(c1cc2C=C(COc2cc1O)c1ccc(cc1OC)O)(C)C InChI=1S/C21H22O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-11,22-23H,1,12H2,2-4H3 3-(4-hydroxy-2-methoxyphenyl)-6-(2-methylbut-3-en-2-yl)-2H-chromen-7-ol 338.15 636508 BXGC0023851 4,4'-Di-O-methylellagic acid C16H10O8 UMWZIZVOUZTAPW-UHFFFAOYSA-N COc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)OC InChI=1S/C16H10O8/c1-21-7-3-5-9-10-6(16(20)23-13(9)11(7)17)4-8(22-2)12(18)14(10)24-15(5)19/h3-4,17-18H,1-2H3 330.04 11580745 CHEMBL4128101 BXGC0023852 (2R)-pterosin P C14H18O3 QDZJDGJEGHSXFF-MRVPVSSYSA-N OCCc1c(CO)cc2c(c1C)C(=O)[C@@H](C2)C InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3/t8-/m1/s1 (2R)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one 234.13 70698132 BXGC0023853 n.a C56H94O24 SNHCPECPLQRJNL-FLMDNHJVSA-N OC[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@H](CO[C@H]3O[C@@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([ InChI=1S/C56H94O24/c1-24(2)11-10-15-56(9,80-50-46(71)42(67)39(64)31(77-50)23-73-48-44(69)40(65)36(61)28(20-57)74-48)26-12-17-55(8)35(26)27(60)19-33-53(6)16-14-34(52(4,5)32(53)13-18-54(33,55)7)78-51-47(43(68)37(62)29(21-58)75-51)79-49-45(70)41(66)38(63)30( 1150.61 BXGC0023854 2-Methylbutyl hexanoate C11H22O2 ZWMQVDONBUJJLL-UHFFFAOYSA-N CCCCCC(=O)OCC(CC)C InChI=1S/C11H22O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h10H,4-9H2,1-3H3 2-methylbutyl hexanoate 186.16 102855 BXGC0023855 ACMC-20mczi C21H16O10 GTOUZRBAQUHKJV-UHFFFAOYSA-N CC(=O)Oc1c(ccc2c1oc1c(OC(=O)C)c(ccc1c2=O)OC(=O)C)OC(=O)C InChI=1S/C21H16O10/c1-9(22)27-15-7-5-13-17(26)14-6-8-16(28-10(2)23)21(30-12(4)25)19(14)31-18(13)20(15)29-11(3)24/h5-8H,1-4H3 428.07 44584696 CHEMBL478777 BXGC0023856 Corosin C30H46O7 FYGSMJAMPMZYFS-NQVBXAEWSA-N O[C@@H]1C[C@@]2(C)[C@H]([C@@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36)/t16-,18-,19-,20-,21-,22+,25-,26-,27-,28-,29-,30+/m1/s1 (2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 518.32 69569684 BXGC0023857 Yuccagenin C27H42O4 ORXKASWXOVPKDV-APGWCHSJSA-N CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)C[C@H](C(C3)O)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16-,18+,19-,20-,21?,22+,23-,24-,25-,26-,27+/m0/s1 430.31 11988435 BXGC0023858 3,4-Dimethoxybenzamide C9H11NO3 XNDZRGTVUVVHQT-UHFFFAOYSA-N COc1cc(ccc1OC)C(=N)O InChI=1S/C9H11NO3/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H2,10,11) 3,4-dimethoxybenzamide 181.07 73705 CHEMBL505584 BXGC0023859 Scutebata D C31H38O9 XYYMUFSAXSAILU-HQCFMCSESA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)O[C@@]3(COC(=O)C3)CC[C@@]2([C@@H]2[C@]1(C)C(=CC[C@H]2OC(=O)c1ccccc1)C)C InChI=1S/C31H38O9/c1-18-12-13-22(39-27(35)21-10-8-7-9-11-21)24-28(4)14-15-31(16-23(34)36-17-31)40-30(28,6)26(38-20(3)33)25(29(18,24)5)37-19(2)32/h7-12,22,24-26H,13-17H2,1-6H3/t22-,24-,25+,26+,28-,29+,30+,31+/m1/s1 [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate 554.25 46183387 CHEMBL3577082 BXGC0023860 n.a C10H10O4 AIJQFRIMFUSUEZ-RXMQYKEDSA-N O=C1O[C@H](C)c2c(C1)cc(cc2O)O InChI=1S/C10H10O4/c1-5-10-6(3-9(13)14-5)2-7(11)4-8(10)12/h2,4-5,11-12H,3H2,1H3/t5-/m1/s1 194.06 BXGC0023861 n.a C28H32O12 IDAIKLBZYZJEHE-LTUFEDGJSA-N OC[C@@]12O[C@@H]1[C@@H]([C@@H]1[C@H]2[C@@H](O)OC=C1)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)/C=C\c1ccccc1)OC(=O)C InChI=1S/C28H32O12/c1-14-21(36-15(2)30)23(38-19(32)10-9-17-7-5-4-6-8-17)24(37-16(3)31)27(35-14)39-22-18-11-12-34-26(33)20(18)28(13-29)25(22)40-28/h4-12,14,18,20-27,29,33H,13H2,1-3H3/b10-9-/t14-,18-,20-,21-,22+,23+,24-,25+,26-,27+,28-/m0/s1 560.19 BXGC0023862 n.a C26H30Br4N4O7 MHWQPNKVVRJEHM-LIOHBJMPSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)CN=C(C2)C(=O)NCCCCCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O InChI=1S/C26H30Br4N4O7/c1-39-19-13(27)8-25(21(35)17(19)29)10-15(33-12-25)23(37)31-6-4-3-5-7-32-24(38)16-11-26(41-34-16)9-14(28)20(40-2)18(30)22(26)36/h8-9,21-22,35-36H,3-7,10-12H2,1-2H3,(H,31,37)(H,32,38)/t21-,22-,25-,26+/m0/s1 825.88 BXGC0023863 n.a C21H20O12 FHFOMZFUWNHILS-DTGCRPNFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(24)5-12(14)31-19(20)9-2-1-7(23)3-10(9)25/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 464.1 BXGC0023864 (3R)-5,8-dihydroxy-3-methyl-isochroman-1-one C10H10O4 OYNVCZYCJBELMQ-RXMQYKEDSA-N C[C@H]1OC(=O)c2c(C1)c(O)ccc2O InChI=1S/C10H10O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,11-12H,4H2,1H3/t5-/m1/s1 (3R)-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one 194.06 10442609 BXGC0023865 n.a C26H34O6 SWLXITARPMBYFD-NCBVSMRLSA-N COc1cc2ccc(=O)oc2c(c1OC/C=C(/CC/C=C(/CC[C@H]1OC1(C)C)\C)\C)OC InChI=1S/C26H34O6/c1-17(10-12-21-26(3,4)32-21)8-7-9-18(2)14-15-30-24-20(28-5)16-19-11-13-22(27)31-23(19)25(24)29-6/h8,11,13-14,16,21H,7,9-10,12,15H2,1-6H3/b17-8+,18-14+/t21-/m1/s1 442.24 BXGC0023866 Crocusatin B C10H16O3 HMGSPQHNDSWPPQ-ZETCQYMHSA-N O[C@H]1CC(=C(C(C1)(C)C)C)C(=O)O InChI=1S/C10H16O3/c1-6-8(9(12)13)4-7(11)5-10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m0/s1 (5R)-5-hydroxy-2,3,3-trimethylcyclohexene-1-carboxylic acid 184.11 9989926 BXGC0023867 kaerophyllin C21H20O6 CSKOHFAJPKLSBP-MDNIKOHYSA-N COc1cc(ccc1OC)/C=C\1/C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8+/t15-/m0/s1 (3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one 368.13 6440534 BXGC0023868 n.a C35H40O11 QTUVGZBQBZIMBV-XRJJGZOESA-N CC[C@H](C(=O)O[C@H]1c2cc3OCOc3c(c2c2c(OC)c(OC)c(cc2[C@@H]([C@@]([C@H]1C)(C)O)OC(=O)c1ccccc1)OC)OC)C InChI=1S/C35H40O11/c1-9-18(2)33(36)45-27-19(3)35(4,38)32(46-34(37)20-13-11-10-12-14-20)22-16-23(39-5)28(40-6)30(41-7)26(22)25-21(27)15-24-29(31(25)42-8)44-17-43-24/h10-16,18-19,27,32,38H,9,17H2,1-8H3/t18-,19+,27-,32+,35+/m1/s1 636.26 BXGC0023869 Aquilarabietic acid H C20H26O3 AXKQOCLPWRXCRI-HNBVOPMISA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(=C)C)C InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,16-17,21H,1,5,8-9,11H2,2-4H3,(H,22,23)/t16-,17-,19-,20-/m1/s1 (1R,4aS,9R,10aR)-9-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 314.19 71578077 CHEMBL2333396 BXGC0023870 (2S)-5-Hydroxy-2alpha-phenyl-6,8,8-trimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-4(3H)-one C21H20O4 RCEBEXFQGQFZFV-INIZCTEOSA-N O=C1C[C@H](Oc2c1c(O)c(c1c2C=CC(O1)(C)C)C)c1ccccc1 InChI=1S/C21H20O4/c1-12-18(23)17-15(22)11-16(13-7-5-4-6-8-13)24-20(17)14-9-10-21(2,3)25-19(12)14/h4-10,16,23H,11H2,1-3H3/t16-/m0/s1 (2S)-5-hydroxy-6,8,8-trimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one 336.14 102434194 BXGC0023871 ternatusine A C16H21NO8 LXADGGJDOWKFNH-MIGQKNRLSA-N OC[C@H]([C@H]1O[C@]2(O[C@@H]1c1cn(c(c1C2)C=O)CCCC(=O)O)CO)O InChI=1S/C16H21NO8/c18-6-11-9-4-16(8-20)24-14(15(25-16)12(21)7-19)10(9)5-17(11)3-1-2-13(22)23/h5-6,12,14-15,19-21H,1-4,7-8H2,(H,22,23)/t12-,14-,15-,16+/m1/s1 355.13 71681275 BXGC0023872 Adenine C5H5N5 GFFGJBXGBJISGV-UHFFFAOYSA-N Nc1nc[nH]c2c1ncn2 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) 7H-purin-6-amine 135.05 190 DB00173 ADE 33218 CHEMBL226345 BXGC0023873 Ivermectin C48H74O14 AZSNMRSAGSSBNP-XPNPUAGNSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)CC[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50, 874.51 6321424 IVM 50409816 CHEMBL263291 BXGC0023874 n.a C21H22O11 CLLIMVPNWOBNEF-GUTCHGCDSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)ccc(c2OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c1-28-8-5-11-14(17(25)15-10(30-11)4-3-9(23)20(15)29-2)12(6-8)31-21-19(27)18(26)16(24)13(7-22)32-21/h3-6,13,16,18-19,21-24,26-27H,7H2,1-2H3/t13-,16-,18+,19-,21-/m1/s1 450.12 14828374 CHEMBL511949 BXGC0023875 Chelirubine C21H16NO5 HUCXTEGYYZWPBR-UHFFFAOYSA-N COc1cc2cc3OCOc3cc2c2c1c1ccc3c(c1c[n+]2C)OCO3 InChI=1S/C21H16NO5/c1-22-8-14-12(3-4-15-21(14)27-10-24-15)19-18(23-2)6-11-5-16-17(26-9-25-16)7-13(11)20(19)22/h3-8H,9-10H2,1-2H3/q+1 362.1 5315817 BXGC0023876 gardenoside C17H24O11 XJMPAUZQVRGFRE-ZYEJEXACSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H]3[C@@H]2[C@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17+/m0/s1 methyl (1R,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 404.13 24721095 BXGC0023877 Epiceanothic Acid C30H46O5 WLCHQSHZHFLMJH-JCYSKKLGSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](C(=O)O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22-,23-,27+,28+,29-,30-/m0/s1 486.33 23631167 50334098 CHEMBL1644817 BXGC0023878 Cyclolinopeptide I C55H73N9O9S2 GJIDPIIOUZERFG-VLHGUJQRSA-N CSCC[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C([C@@H](N=C1O)CC(C)C)O)CC[S@@](=O)C)CCC2)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2)C(C)C InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(23-26-74-5)48(65)59-4 (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-9-(2-methylsulfanylethyl)-3-[2-[(S)-methylsulfinyl]ethyl]-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone 1067.5 9574106 BXGC0023879 (15S)-12-(beta-D-Glucopyranosyloxy)abieta-8,11,13-triene-3beta,11,16-triol C26H40O9 IACPYMAYLYRWCN-VXAYKVKJSA-N OC[C@H]1O[C@@H](Oc2c(cc3c(c2O)[C@@]2(C)CC[C@@H](C([C@@H]2CC3)(C)C)O)[C@@H](CO)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O9/c1-12(10-27)14-9-13-5-6-16-25(2,3)17(29)7-8-26(16,4)18(13)20(31)23(14)35-24-22(33)21(32)19(30)15(11-28)34-24/h9,12,15-17,19,21-22,24,27-33H,5-8,10-11H2,1-4H3/t12-,15-,16+,17+,19-,21+,22-,24+,26+/m1/s1 (2S,3R,4S,5S,6R)-2-[[(4bS,7S,8aR)-4,7-dihydroxy-2-[(2S)-1-hydroxypropan-2-yl]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 496.27 24879399 CHEMBL523355 BXGC0023880 n.a C13H25NO9S2 GDIZGGNQCGYTSA-MMNHPRAFSA-N C=CCCCCC[S@@](=NOS(=O)(=O)O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C13H25NO9S2/c1-2-3-4-5-6-7-24(14-23-25(19,20)21)13-12(18)11(17)10(16)9(8-15)22-13/h2,9-13,15-18H,1,3-8H2,(H,19,20,21)/t9-,10-,11+,12-,13+,24-/m1/s1 403.1 BXGC0023881 n.a C17H22O5 ZPTLTKQKVWFFNY-MMXDGPTGSA-N CC(=O)O[C@H]1C[C@](C)(O)C2=CCC(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h6,9,12,14-15,20H,5,7H2,1-4H3/t9-,12-,14+,15+,17-/m0/s1 306.15 BXGC0023882 Isostrychnopentamine C35H47N5O MHIOYLXTHAIJLU-FVHQJPTNSA-N CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@@H]1N(C)CCc2c1[nH]c1c2cccc1)Nc1c3ccc(c1[C@@H]1CCCN1C)O InChI=1S/C35H47N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h5-6,8-9,11-12,21-22,26,28-30,34,36-37,41H,4,7,10,13-20H2,1-3H3/t21-,22-,26?,28-,29-,30-,34?/m0/s (2R,3R,12bS)-3-ethyl-11-[(2S)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizin-10-ol 553.38 44559861 CHEMBL496076 BXGC0023883 Andrographidin B C23H24O12 JCUIPEIMZRLNKQ-BSTKLLGTSA-N OC[C@H]1O[C@@H](Oc2cccc(c2O)c2cc(=O)c3c(o2)c(OC)c(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-14-7-11(26)16-10(25)6-13(33-22(16)21(14)32-2)9-4-3-5-12(17(9)27)34-23-20(30)19(29)18(28)15(8-24)35-23/h3-7,15,18-20,23-24,26-30H,8H2,1-2H3/t15-,18-,19+,20-,23-/m1/s1 5-hydroxy-2-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7,8-dimethoxychromen-4-one 492.13 11968627 BXGC0023884 Velleral C15H20O2 GUAUUIHVMRMGCT-MISXGVKJSA-N O=CC1=C[C@H](C)[C@@H]2[C@H](C=C1C=O)CC(C2)(C)C InChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-11,14H,6-7H2,1-3H3/t10-,11+,14+/m0/s1 (3aR,8R,8aR)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde 232.15 14412869 CHEMBL479316 BXGC0023885 2,3,6-trimethoxy-5-(1-propenyl)phenol C12H16O4 LNULYVLKYVWZFB-AATRIKPKSA-N C/C=C/c1cc(OC)c(c(c1OC)O)OC InChI=1S/C12H16O4/c1-5-6-8-7-9(14-2)12(16-4)10(13)11(8)15-3/h5-7,13H,1-4H3/b6-5+ 224.1 10955197 CHEMBL501754 BXGC0023886 Proampeloside Bf2 C39H64O15 DQLBLHWGFPEMQR-GUNHAYMDSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@H](O)CC4C([C@]3(C[C@H]2O)C)CC[C@]2(C4CC3C2[C@@H](C2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C39H64O15/c1-16-5-8-39(49-15-16)17(2)28-25(54-39)10-20-18-9-22(42)21-11-24(23(43)12-38(21,4)19(18)6-7-37(20,28)3)50-35-33(48)31(46)34(27(14-41)52-35)53-36-32(47)30(45)29(44)26(13-40)51-36/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,18?,19?,20?,21-,22-,23 772.42 6325838 BXGC0023887 Vertilecanin A methy ester C14H13NO3 OYECEMYHIYCSDK-CYBMUJFWSA-N COC(=O)c1ccc(cn1)[C@@H](c1ccccc1)O InChI=1S/C14H13NO3/c1-18-14(17)12-8-7-11(9-15-12)13(16)10-5-3-2-4-6-10/h2-9,13,16H,1H3/t13-/m1/s1 methyl 5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carboxylate 243.09 10657848 CHEMBL447961 BXGC0023888 n.a C29H36O16 CBZYUWGJNYOKHT-GCQIQMCOSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)O)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 640.2 BXGC0023889 Chasmanthin C20H22O7 TXOMRNMZLZXJQP-OQDMGONLSA-N O=C1O[C@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11+,12+,13-,14-,15-,18+,19+,20-/m0/s1 374.14 442012 CHEMBL458613 BXGC0023890 berberine C20H18NO4 YBHILYKTIRIUTE-KNWSOFMKSA-N COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OC(O1)[3H] InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1/i11T 336.12 10246509 BXGC0023891 MCULE-2302270970 C26H34O11 BUQQDANPHQFSEK-QBCFYRCNSA-N OC[C@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2c([C@@H]1c1ccc(c(c1)OC)O)cc(c(c2)OC)O InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(16(22)9-27)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21+,22-,23+,24-,25+,26+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 10625849 BXGC0023892 Licoagroside D C22H24O10 SODZZSVBHUWRIB-CURKMXJFSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2ccc(c3O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O10/c1-28-13-5-4-10-12-8-29-14-6-9(2-3-11(14)20(12)32-21(10)17(13)25)30-22-19(27)18(26)16(24)15(7-23)31-22/h2-6,12,15-16,18-20,22-27H,7-8H2,1H3/t12-,15+,16+,18-,19+,20-,22+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-10-hydroxy-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 448.14 101192599 BXGC0023893 n.a C41H66O12 GXWUEMSASMVWKO-OJJSKKDYSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@H]2O)O)O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25-,26+,27-, 750.46 BXGC0023894 Dioseptemloside G C46H74O18 UFEZBYVHQMNKBM-GEOFSZDISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@@H]([C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@](CO3)(C)CO)C)O)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C46H74O18/c1-19-30-27(64-46(19)12-11-43(4,17-48)18-57-46)15-25-29-24(8-10-45(25,30)6)44(5)9-7-23(13-22(44)14-26(29)49)60-42-39(63-41-36(55)34(53)32(51)21(3)59-41)37(56)38(28(16-47)61-42)62-40-35(54)33(52)31(50)20(2)58-40/h14,19-21,23-42,47-56H,7- 914.49 101855151 BXGC0023895 (1R,4Ar,7R)-7-Ethenyl-1,4A,7-Trimethyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthrene-1-Carboxylic Acid C20H30O2 MHVJRKBZMUDEEV-SSYYCLFMSA-N C=C[C@@]1(C)CCC2C(=C1)CCC1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15?,16?,18-,19+,20+/m0/s1 (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 302.22 5316148 CHEMBL1397211 BXGC0023896 liquiritin C21H22O9 DEMKZLAVQYISIA-UZQFATADSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15?,17-,18-,19+,20-,21-/m1/s1 7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 418.13 11972398 BXGC0023897 nomilin C28H34O9 KPDOJFFZKAUIOE-WNGDLQANSA-N CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1 514.22 72320 BXGC0023898 n.a C21H24O7 YEXHSSJAIYSMOW-KXPUMZMLSA-N CC(CC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)/C=C/C(O)(C)C)C InChI=1S/C21H24O7/c1-11(2)9-17(25)28-16(7-8-21(3,4)27)12-10-15(24)18-13(22)5-6-14(23)19(18)20(12)26/h5-8,10-11,16,22-23,27H,9H2,1-4H3/b8-7+/t16-/m1/s1 388.15 BXGC0023899 (+)-Viniferether B C29H26O7 XPDHVQUZVFHQNW-KFADFNFCSA-N CO[C@H]([C@H]1c2cc(O)cc(c2[C@@H]([C@H]1c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O InChI=1S/C29H26O7/c1-36-29(16-4-8-19(31)9-5-16)28-23-13-22(34)14-24(35)27(23)26(17-10-20(32)12-21(33)11-17)25(28)15-2-6-18(30)7-3-15/h2-14,25-26,28-35H,1H3/t25-,26-,28+,29+/m1/s1 (1R,2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(R)-(4-hydroxyphenyl)-methoxymethyl]-2,3-dihydro-1H-indene-4,6-diol 486.17 101769425 BXGC0023900 Agastachoside C24H24O11 KSWNCDDLOQQQKB-PFKOEMKTSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)33-14-7-15(26)20-16(27)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate 488.13 5316761 BXGC0023901 Deacetyl Lanatoside C C48H76O18 XJAGKEYXJJOJJB-QUKBHMSXSA-N OC[C@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O18/c1-21-43(64-34-12-24(19-49)40(55)42(57)41(34)56)31(50)17-38(61-21)65-45-23(3)62-39(18-33(45)52)66-44-22(2)60-37(16-32(44)51)63-27-8-10-46(4)26(14-27)6-7-29-30(46)15-35(53)47(5)28(9-11-48(29,47)58)25-13-36(54)59-20-25/h13,21-24,26-35,37- 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyl 940.5 86574140 BXGC0023902 n.a C54H84O21 KPLYBHLUTLZAGV-PDKKXJPPSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)C[C@H]2O[C@@H]2CC(=O)C(=C(O2)C)O)C=O)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C54H84O21/c1-24-36(60)28(59)17-35(68-24)72-34-19-49(3,4)18-27-26-9-10-32-50(5)13-12-33(51(6,22-57)31(50)11-14-53(32,8)52(26,7)15-16-54(27,34)23-58)73-47-44(41(65)38(62)29(20-55)70-47)75-48-45(42(66)39(63)30(21-56)71-48)74-46-43(67)40(64)37(61)25( 1068.55 BXGC0023903 saccharumoside D C19H26O13 NYGPJXGUWTXKJH-YVNDIJNTSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)C(=O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C19H26O13/c1-28-16(26)9-4-8(2-3-10(9)22)30-17-14(13(24)12(23)11(5-20)31-17)32-18-15(25)19(27,6-21)7-29-18/h2-4,11-15,17-18,20-25,27H,5-7H2,1H3/t11-,12-,13+,14-,15+,17-,18+,19-/m1/s1 methyl 5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate 462.14 56834592 CHEMBL1923081 BXGC0023904 Oxocalycinine C18H11NO5 COUOXHXNZGNBKD-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c3c2c2OCOc2cc3ccn1 InChI=1S/C18H11NO5/c1-22-9-5-10-14(11(20)6-9)15-13-8(2-3-19-16(13)17(10)21)4-12-18(15)24-7-23-12/h2-6,20H,7H2,1H3 321.06 135540944 CHEMBL441882 BXGC0023905 n.a C29H34O7 IZHBNHCRPMQEPI-ZEUFARPOSA-N CC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(COC(=O)c1ccccc1)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C29H34O7/c1-16-11-22-27(33,24(16)31)14-19(15-35-25(32)20-9-7-6-8-10-20)12-21-23-26(4,5)28(23,36-18(3)30)13-17(2)29(21,22)34/h6-12,17,21-23,33-34H,13-15H2,1-5H3/t17-,21+,22-,23-,27-,28+,29-/m1/s1 494.23 24812993 CHEMBL516716 BXGC0023906 n.a C38H44O12 UIOAMSFHGBMZTF-MRTIZOOFSA-N C=C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H]2[C@]3(C)[C@H](OC(=O)C)[C@H](O)[C@@H](C([C@H]3C[C@@H]([C@@]2(C(=O)[C@]1(C)O)O)OC(=O)C)(C)C)OC(=O)c1ccccc1 InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(27(41)31(36)48-21(3)40)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,36-,37-,38- 692.28 BXGC0023907 4,2',6'-Trihydroxy-4'-methoxy-3'-methyldihydrochalcone C17H18O5 SRVYQQAVHYJVJI-UHFFFAOYSA-N COc1cc(O)c(c(c1C)O)C(=O)CCc1ccc(cc1)O InChI=1S/C17H18O5/c1-10-15(22-2)9-14(20)16(17(10)21)13(19)8-5-11-3-6-12(18)7-4-11/h3-4,6-7,9,18,20-21H,5,8H2,1-2H3 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-(4-hydroxyphenyl)propan-1-one 302.12 42607706 BXGC0023908 epimedin C C39H50O19 ULZLIYVOYYQJRO-JIYCBSMMSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 822.29 5748394 BXGC0023909 19-O-(2-O-beta-D-Apiofuranosyl-beta-D-glucopyranosyl)-3,14-dideoxyandrograpolide C31H48O12 OOQRHGBPHULERW-DPGDLXMDSA-N OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C31H48O12/c1-17-5-8-21-29(2,10-4-11-30(21,3)19(17)7-6-18-9-12-39-26(18)37)15-40-27-24(23(35)22(34)20(13-32)42-27)43-28-25(36)31(38,14-33)16-41-28/h9,19-25,27-28,32-36,38H,1,4-8,10-16H2,2-3H3/t19-,20-,21-,22-,23+,24-,25+,27-,28+,29+,30+,31-/m1/s1 4-[2-[(1R,4aS,5R,8aS)-5-[[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 612.31 44575258 CHEMBL502702 BXGC0023910 dehydrosoyasaponin I C48H76O18 CROUPKILZUPLQA-ULWAFKPISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-tr 940.5 118701495 BXGC0023911 angoroside C C36H48O19 KLQXMRBGMLHBBQ-FUNGFBQYSA-N COc1ccc(cc1O)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-, [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.28 6444153 BXGC0023912 Triptonoterpene C20H28O2 WENIWZBFJBCNNG-UHFFFAOYSA-N CC(c1ccc2c(c1O)CCC1C2(C)CCC(=O)C1(C)C)C InChI=1S/C20H28O2/c1-12(2)13-6-8-15-14(18(13)22)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h6,8,12,16,22H,7,9-11H2,1-5H3 8-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one 300.21 5322141 BXGC0023913 17-Hydroxycryptotanshinone C19H20O4 RLHQXRPMHRPPEA-JTQLQIEISA-N OC[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C InChI=1S/C19H20O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,10,20H,3-4,7-9H2,1-2H3/t10-/m0/s1 (1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 312.14 23252570 BXGC0023914 rupicolin B C15H18O4 ZDBHCMLPJQZVAX-IHWVXMPCSA-N O[C@H]1CC(=C)[C@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2)C)O InChI=1S/C15H18O4/c1-7-4-5-15(18)8(2)6-10(16)11-9(3)14(17)19-13(11)12(7)15/h4,10-13,16,18H,2-3,5-6H2,1H3/t10-,11+,12+,13-,15+/m0/s1 (3aR,4S,6aS,9aR,9bS)-4,6a-dihydroxy-9-methyl-3,6-dimethylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one 262.12 3082542 BXGC0023915 (2'S,3'S)-Epoxyangeloyldecursinol C19H20O6 VYFAOJIJWKADAF-PYFOHURJSA-N C[C@@H]1O[C@]1(C)C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C InChI=1S/C19H20O6/c1-10-19(4,24-10)17(21)23-15-8-12-7-11-5-6-16(20)22-13(11)9-14(12)25-18(15,2)3/h5-7,9-10,15H,8H2,1-4H3/t10-,15-,19-/m0/s1 [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate 344.13 11325377 CHEMBL479698 BXGC0023916 n.a C17H14O9S IUIHVMPMIYIDLY-SSDOTTSWSA-M C[C@@H](OS(=O)(=O)O)Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)[O-] InChI=1S/C17H14O9S/c1-7(26-27(23,24)25)2-8-3-10-14(12(19)4-8)17(22)15-11(16(10)21)5-9(18)6-13(15)20/h3-7,18-20H,2H2,1H3,(H,23,24,25)/p-1/t7-/m1/s1 [(2R)-1-(4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)propan-2-yl] sulfate 393.03 76764019 BXGC0023917 Cearoin C14H12O4 NFJVELXCUBWAFL-UHFFFAOYSA-N COc1cc(O)c(cc1O)C(=O)c1ccccc1 InChI=1S/C14H12O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3 (2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone 244.07 3938139 CHEMBL1613209 BXGC0023918 5-Phenyldodecane C18H30 NPAWGLOPXKCTCV-UHFFFAOYSA-N CCCCCCCC(c1ccccc1)CCCC InChI=1S/C18H30/c1-3-5-7-8-10-14-17(13-6-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3 dodecan-5-ylbenzene 246.23 17630 BXGC0023919 Julibroside J3 C103H163NO49 DTNNARPVZDFYKM-BYJYGPKNSA-N OC[C@H]1O[C@@H](OC(=O)C23CC(OC(=O)/C(=C\CCC(O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CCC(O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)(C=C)C)/CO)C(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3 InChI=1S/C103H163NO49/c1-17-98(12,152-91-76(128)69(121)61(113)42(4)137-91)27-19-21-41(3)84(131)146-79-43(5)139-92(77(129)72(79)124)153-99(13,18-2)28-20-22-46(34-105)85(132)144-59-33-103(95(133)151-94-83(71(123)65(117)52(36-107)142-94)150-90-78(130)81(148- [(2S,3R,4S,5S,6R)-3-[(3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2R,3R,4R, 2198.03 11968659 BXGC0023920 H-D-Tpi-OH C12H12N2O2 FSNCEEGOMTYXKY-SNVBAGLBSA-N OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2 InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m1/s1 (3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate 216.09 675102 CHEMBL1915148 BXGC0023921 .alpha.-Elemene C15H24 QDUJKDRUFBJYSQ-HNNXBMFYSA-N C=C[C@@]1(C)CCC(=C(C)C)C=C1C(C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m0/s1 (6R)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene 204.19 11019992 BXGC0023922 Dicyclohexylmalononitrile C15H22N2 IBFSBJXZXIXAEQ-UHFFFAOYSA-N N#CC(C1CCCCC1)(C1CCCCC1)C#N InChI=1S/C15H22N2/c16-11-15(12-17,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h13-14H,1-10H2 2,2-dicyclohexylpropanedinitrile 230.18 557872 BXGC0023923 Zingiberene C15H24 KKOXKGNSUHTUBV-CABCVRRESA-N CC(=CCC[C@H]([C@@H]1CC=C(C=C1)C)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m1/s1 (5S)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene 204.19 11127403 CHEMBL479020 BXGC0023924 Lupiwighteone C20H18O5 YGCCASGFIOIXIN-UHFFFAOYSA-M CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)[O-])O)C InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3/p-1 5-hydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-olate 337.11 25246032 BXGC0023925 Amurensin C26H30O12 UNHHWEHQUUGKEE-MLLLWRCASA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CCC(O)(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20+,22-,25-/m1/s1 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 534.17 5318156 CHEMBL454069 BXGC0023926 Visamminol C15H16O5 LJSWMDKKEBOERP-UHFFFAOYSA-N Cc1cc(=O)c2c(o1)cc1c(c2O)CC(O1)C(O)(C)C InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)17)5-12(20-10)15(2,3)18/h4,6,12,17-18H,5H2,1-3H3 4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one 276.1 5315249 BXGC0023927 4-Methoxy[3,4'-oxybisbenzaldehyde] C15H12O4 YAYLLPIGVCCHJD-UHFFFAOYSA-N O=Cc1ccc(cc1)Oc1cc(C=O)ccc1OC InChI=1S/C15H12O4/c1-18-14-7-4-12(10-17)8-15(14)19-13-5-2-11(9-16)3-6-13/h2-10H,1H3 3-(4-formylphenoxy)-4-methoxybenzaldehyde 256.07 11065027 BXGC0023928 n.a C30H20N4O6 LOHPAPKRMNSIDN-GKIAHDCUSA-N OC(=O)[C@@H]1Cc2c(C3=C/C(=C\4/C=C5N(C4=O)[C@@H](Cc4c5[nH]c5c4cccc5)C(=O)O)/C(=O)N13)[nH]c1c2cccc1 InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/b18-17+/t23-,24-/m0/s1 (2E,5S)-2-[(5S)-5-carboxy-3-oxo-6,11-dihydro-5H-indolizino[8,7-b]indol-2-ylidene]-3-oxo-6,11-dihydro-5H-indolizino[8,7-b]indole-5-carboxylic acid 532.14 BXGC0023929 Bursephenylpropane C14H22O6 HZVNCUIVVVAJLV-UHFFFAOYSA-N OCCCc1cc(OC)c(c(c1)OC)OC(CO)CO InChI=1S/C14H22O6/c1-18-12-6-10(4-3-5-15)7-13(19-2)14(12)20-11(8-16)9-17/h6-7,11,15-17H,3-5,8-9H2,1-2H3 2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol 286.14 11652150 BXGC0023930 1-(4-Hydroxy-Benzyl)-4,8-Dimethoxy-Phenanthrene-2,7-Diol C23H20O5 FTRCSQQUXKTUOD-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(c(c1cc2)OC)O)Cc1ccc(cc1)O InChI=1S/C23H20O5/c1-27-21-12-20(26)18(11-13-3-5-14(24)6-4-13)16-7-8-17-15(22(16)21)9-10-19(25)23(17)28-2/h3-10,12,24-26H,11H2,1-2H3 1-[(4-hydroxyphenyl)methyl]-4,8-dimethoxyphenanthrene-2,7-diol 376.13 44392553 CHEMBL181441 BXGC0023931 Morellinol C33H38O7 UWZMGTSPGQXAAP-LTBZWJEGSA-N OC/C(=C\C[C@]12OC([C@@H]3[C@]42Oc2c(C(=O)C4=C[C@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10-/t19-,23+,32-,33+/m0/s1 546.26 101277420 BXGC0023932 Capsanthin C40H56O3 VYIRVAXUEZSDNC-RDJLEWNRSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40 (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 584.42 5281228 CHEMBL1519371 BXGC0023933 7beta-Hydroxy-7H-mitraciliatine C23H30N2O5 RYENLSMHLCNXJT-KPWJTKAOSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@@H]1CC)CC[C@@]1(C2=Nc2c1c(OC)ccc2)O)/C(=O)OC InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15-,18+,23+/m0/s1 methyl (E)-2-[(2S,3R,7aR,12bR)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 414.22 102232174 BXGC0023934 Terpecurcumin N C36H44O6 VYQSPYUOLZWETA-YCIFWMGRSA-N COc1cc(ccc1O)[C@@H]1C2C=C(C([C@H]1C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)C[C@@H]2C(CCC=C(C)C)C)C InChI=1S/C36H44O6/c1-21(2)8-7-9-22(3)27-20-28-23(4)16-29(27)35(25-12-15-31(39)34(18-25)42-6)36(28)32(40)19-26(37)13-10-24-11-14-30(38)33(17-24)41-5/h8,10-19,22,27-29,35-39H,7,9,20H2,1-6H3/b13-10+,26-19-/t22?,27-,28?,29?,35-,36+/m1/s1 (2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(5R,6R,8R)-5-(4-hydroxy-3-methoxyphenyl)-2-methyl-8-(6-methylhept-5-en-2-yl)-6-bicyclo[2.2.2]oct-2-enyl]penta-2,4-dien-1-one 572.31 102230690 BXGC0023935 Astragaloside I C43H68O16 GBPDDYORNLOZID-ZHIISFHXSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@]4([C@@]5(C2C[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H68O16/c1-20(45)54-33-25(48)18-53-37(34(33)55-21(2)46)56-22-8-11-42-19-43(42)13-12-39(5)35(41(7)10-9-29(59-41)38(3,4)52)24(47)16-40(39,6)28(43)15-26(23(42)14-22)57-36-32(51)31(50)30(49)27(17-44)58-36/h22-37,44,47-52H,8-19H2,1-7H3/t22-,23?,24-, 840.45 51346122 BXGC0023936 (2S)-2-HYDROXY-N-HYDROXYBENZYLANABASINE C17H20N2O2 BBKITNAKQHKIJO-KRWDZBQOSA-N Oc1ccccc1CN1CCCC[C@]1(O)c1cccnc1 InChI=1S/C17H20N2O2/c20-16-8-2-1-6-14(16)13-19-11-4-3-9-17(19,21)15-7-5-10-18-12-15/h1-2,5-8,10,12,20-21H,3-4,9,11,13H2/t17-/m0/s1 (2S)-1-[(2-hydroxyphenyl)methyl]-2-pyridin-3-ylpiperidin-2-ol 284.15 71726244 CHEMBL2386321 BXGC0023937 3',4',4A',9A'-Tetrahydro-6,7'-Dimethylspiro[Benzofuran-3(2H),2'-Pyrano[2,3-B]Benzofuran]-2,4A'-Diol C20H20O5 YMKQULZUUJUBPP-HAGHYFMRSA-N Cc1ccc2c(c1)O[C@@H]([C@@]12CC[C@@]2([C@H](O1)Oc1c2ccc(c1)C)O)O InChI=1S/C20H20O5/c1-11-3-5-13-15(9-11)24-18-19(13,22)7-8-20(25-18)14-6-4-12(2)10-16(14)23-17(20)21/h3-6,9-10,17-18,21-22H,7-8H2,1-2H3/t17-,18-,19+,20-/m0/s1 (2S,3S,4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol 340.13 44559245 CHEMBL486806 BXGC0023938 periplocoside F C63H104O23 LLEJLRLCWJHVHW-UHFFFAOYSA-N COC1CC2(COC3C(OO2)C(C)OC(C3)OC(C2(O)CCC3C2(C)CCC2C3CC=C3C2(C)CCC(C3)O)C)OC(C1OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C InChI=1S/C63H104O23/c1-30-51(65)58(72-14)52(66)59(78-30)83-55-33(4)76-49(26-44(55)70-12)81-53-31(2)74-48(24-42(53)68-10)80-54-32(3)75-50(25-43(54)69-11)82-56-35(6)84-62(28-46(56)71-13)29-73-45-27-47(77-34(5)57(45)85-86-62)79-36(7)63(67)22-19-41-39-16-15-3 2-[6-[6-[6-[7-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan 1228.7 148048 BXGC0023939 n.a C21H22O6 IKDLSXKDAWUFQE-HOCLYGCPSA-N COC(=O)c1cc2oc1C[C@@H](C(=C)C)C(=O)CC1=C[C@H](CC(=C2)C)OC1=O InChI=1S/C21H22O6/c1-11(2)16-10-19-17(21(24)25-4)9-15(26-19)6-12(3)5-14-7-13(8-18(16)22)20(23)27-14/h6-7,9,14,16H,1,5,8,10H2,2-4H3/t14-,16-/m0/s1 370.14 BXGC0023940 Humulene epoxide C15H24O RKQDKXOBRXTSFS-PIHCAMFYSA-N C/C/1=C\CCC2(C)OC2CC(/C=C/C1)(C)C InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+ (4E,7E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene 220.18 5352470 BXGC0023941 Ohioensin C C24H18O5 ZVFNSNHXUYAPTP-VVTWNTARSA-N COc1cc(O)c2c3c1c1c(O)cccc1[C@H]1[C@H]3[C@H](CC2=O)c2c(O1)cccc2 InChI=1S/C24H18O5/c1-28-18-10-16(27)21-15(26)9-13-11-5-2-3-8-17(11)29-24-12-6-4-7-14(25)19(12)22(18)23(21)20(13)24/h2-8,10,13,20,24-25,27H,9H2,1H3/t13-,20+,24+/m1/s1 386.12 11740841 50374278 CHEMBL465069 BXGC0023942 lycoparin A C17H20N2O3 HWPHEPOWULNHKC-GSDQYQHOSA-N C=C[C@@H]1[C@H]2C=C(C[C@]1(N(C)C)c1c(C2)nc(cc1)O)C(=O)O InChI=1S/C17H20N2O3/c1-4-12-10-7-11(16(21)22)9-17(12,19(2)3)13-5-6-15(20)18-14(13)8-10/h4-7,10,12H,1,8-9H2,2-3H3,(H,18,20)(H,21,22)/t10-,12+,17+/m0/s1 300.15 44586219 50271480 CHEMBL519659 BXGC0023943 Pilosanol B C28H30O10 KAAFBPHWBXQTAW-KDYSTLNUSA-N COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O InChI=1S/C28H30O10/c1-11(2)23(34)22-25(36)16(24(35)12(3)26(22)37-4)8-14-18(30)10-19(31)15-9-21(33)27(38-28(14)15)13-5-6-17(29)20(32)7-13/h5-7,10-11,21,27,29-33,35-36H,8-9H2,1-4H3/t21-,27+/m0/s1 1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylpropan-1-one 526.18 44257097 CHEMBL3889597 BXGC0023944 Violaxanthin C40H56O4 SZCBXWMUOPQSOX-LOIAFDEVSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@]2(C)CC(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)CC(CC1(C)C)O)\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t3 (1R,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,6R)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 600.42 53477762 BXGC0023945 Prosapogenin 10 C86H138O43 XSYZYNNFQKBTTB-JUWYEDLKSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H InChI=1S/C86H138O43/c1-13-82(9,129-76-64(109)55(100)48(93)32(2)115-76)20-14-15-35(26-87)70(111)122-47-25-86(79(112)128-78-69(59(104)52(97)40(28-89)120-78)127-75-65(110)67(125-74-63(108)56(101)51(96)39(27-88)118-74)66(34(4)117-75)124-73-61(106)53(98)41(29- [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R, 1858.86 44566623 CHEMBL506394 BXGC0023946 n.a C40H28O26 BOLICFQQOUMNJR-PAWQUBKXSA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C40H28O26/c41-13-1-8(2-14(42)24(13)48)34(54)66-40-33-32-30(62-38(58)12(6-19(46)47)23-22-11(37(57)65-33)5-17(45)27(51)31(22)63-39(23)59)18(61-40)7-60-35(55)9-3-15(43)25(49)28(52)20(9)21-10(36(56)64-32)4-16(44)26(50)29(21)53/h1-5,12,18,23,30,32-33, 924.09 BXGC0023947 Saikogenin B C30H48O3 KHCADSPICBKXES-JEDXJORJSA-N OC[C@@]12CCC(C[C@H]2C2=CC=C3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8-9,20-21,23-24,31-33H,10-18H2,1-7H3/t20-,21-,23-,24-,27-,28+,29+,30+/m0/s1 (3S,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,8-diol 456.36 12315169 BXGC0023948 (S)-2-Aminoadipic Acid C6H11NO4 OYIFNHCXNCRBQI-BYPYZUCNSA-N OC(=O)CCC[C@@H](C(=O)O)N InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 (2S)-2-azaniumyl-6-hydroxy-6-oxohexanoate 161.07 92136 UN1 50052553 CHEMBL88804 BXGC0023949 phosphatidic acid C39H77O8P YFWHNAWEOZTIPI-DIPNUNPCSA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1 [(2R)-2-octadecanoyloxy-3-phosphonooxypropyl] octadecanoate 704.54 447938 3PH BXGC0023950 Woodwardic acid C30H48O3 YAEIPGASNIIPBB-OAYPYOQUSA-N CC(=C)C1CCC2([C@H]1CCC1(C2CCC2[C@@]1(C)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)C(=O)O)O)C)C InChI=1S/C30H48O3/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24(31)30(7,25(32)33)23(27)12-17-29(22,28)6/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19?,20-,21?,22?,23?,24-,26?,27+,28?,29+,30-/m0/s1 (3aS,5bR,8S,9S,11aR)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid 456.36 5315328 BXGC0023951 Glycyrdione B C25H26O5 XTBSNHSJEVANCR-UHFFFAOYSA-N CC(=CCc1cc(C(=O)CC(=O)c2ccc3c(c2)C=CC(O3)(C)C)c(cc1O)O)C InChI=1S/C25H26O5/c1-15(2)5-6-17-12-19(23(29)14-21(17)27)22(28)13-20(26)16-7-8-24-18(11-16)9-10-25(3,4)30-24/h5,7-12,14,27,29H,6,13H2,1-4H3 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(2,2-dimethylchromen-6-yl)propane-1,3-dione 406.18 15742119 BXGC0023952 2-sulfobenzoic acid cyclic anhydride C7H4O4S NCYNKWQXFADUOZ-UHFFFAOYSA-N O=C1OS(=O)(=O)c2c1cccc2 InChI=1S/C7H4O4S/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H 1,1-dioxo-2,1$l^{6}-benzoxathiol-3-one 183.98 65729 BXGC0023953 Murrayone C15H14O4 IISMOXLSZASLDD-UHFFFAOYSA-N COc1ccc2c(c1CC(=O)C(=C)C)oc(=O)cc2 InChI=1S/C15H14O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7H,1,8H2,2-3H3 7-methoxy-8-(3-methyl-2-oxobut-3-enyl)chromen-2-one 258.09 5319964 BXGC0023954 (17Z)-16beta-Acetoxypregna-4,17(20)-dien-3-one C23H32O3 KQTRIZLQZKQLOA-PQIHHQOUSA-N C/C=C/1\[C@@H](OC(=O)C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C InChI=1S/C23H32O3/c1-5-18-21(26-14(2)24)13-20-17-7-6-15-12-16(25)8-10-22(15,3)19(17)9-11-23(18,20)4/h5,12,17,19-21H,6-11,13H2,1-4H3/b18-5+/t17-,19+,20+,21+,22+,23-/m1/s1 [(8R,9S,10R,13S,14S,16S,17Z)-17-ethylidene-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate 356.24 101929524 BXGC0023955 Chasmanine C25H41NO6 DBODJJZRZFZBBD-XXYWQWTJSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C25H41NO6/c1-6-26-11-23(12-29-2)8-7-16(31-4)25-14-9-13-15(30-3)10-24(28,17(14)19(13)27)18(22(25)26)20(32-5)21(23)25/h13-22,27-28H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22-,23+,24-,25+/m1/s1 451.29 57412952 BXGC0023956 Isouvaretin C23H22O5 WKYGVDYQMIWYES-UHFFFAOYSA-N COc1c(C(=O)CCc2ccccc2)c(O)cc(c1Cc1ccccc1O)O InChI=1S/C23H22O5/c1-28-23-17(13-16-9-5-6-10-18(16)24)20(26)14-21(27)22(23)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3 1-[4,6-dihydroxy-3-[(2-hydroxyphenyl)methyl]-2-methoxyphenyl]-3-phenylpropan-1-one 378.15 151670 BXGC0023957 Schizantherin B C28H34O9 XDVOVYYAPHHHBE-YGIMCSHQSA-N C/C=C(\C(=O)O[C@H]1c2cc(OC)c(c(c2[C@@H]2C(=C[C@@H]([C@]1(C)O)C)C=C1C(=C2OC)OCO1)OC)OC)/C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9-12,15,20,26,30H,13H2,1-8H3/b14-9-,16-10-/t15-,20-,26-,28-/m0/s1 514.22 71307574 BXGC0023958 Tenaxin I C18H16O7 QCKBVAGWPBRRQJ-UHFFFAOYSA-N COc1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccccc1O)O InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-6-4-5-7-10(9)19)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3 5-hydroxy-2-(2-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one 344.09 159029 CHEMBL2315005 BXGC0023959 furanoeudesma-1,3-diene C15H18O AUSAHAHDEVYCOC-DZGCQCFKSA-N CC1=CC=C[C@]2([C@H]1Cc1c(C2)occ1C)C InChI=1S/C15H18O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h4-6,9,13H,7-8H2,1-3H3/t13-,15+/m0/s1 (4aS,8aS)-3,5,8a-trimethyl-4a,9-dihydro-4H-benzo[f][1]benzofuran 214.14 643237 BXGC0023960 eriocitrin C27H32O15 OMQADRGFMLGFJF-DSABKLTCSA-N O[C@@H]1C(O)[C@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(c(c2)O)O)OC([C@H]1O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9?,16?,18?,20-,21+,22-,23-,24?,25?,26+,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 596.17 42607972 BXGC0023961 macrostemonoside A C51H84O23 JWWCJQFYNBGCAX-UOUUDHCBSA-N OC[C@@H]1O[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2C[C@H]2[C@@H]3[C@H](C)C3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H84O23/c1-20-7-12-50(66-19-20)21(2)32-27(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)51(74-47-42(65)39(62)35(58)30(17-54)69-47)44(71-46-41(64)38(61)34(57)29(16-53)68-46)43(36(59)31(18-55)73-51)70-45-40(63)37(60)33(56)28(15-5 1064.54 197480 BXGC0023962 7-dehydrocholesterol C27H44O UCTLRSWJYQTBFZ-DDPQNLDTSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 384.34 439423 CHEMBL1797131 BXGC0023963 4,4,7,9abeta-Tetramethyldecahydro-4aalpha,5alpha-epoxy-4aH-benzocycloheptene-7beta-ol C15H26O2 BSLAWKTUBVGEDH-UNQGMJICSA-N C[C@]1(O)CC[C@]2([C@]3([C@@H](C1)O3)C(C)(C)CCC2)C InChI=1S/C15H26O2/c1-12(2)6-5-7-13(3)8-9-14(4,16)10-11-15(12,13)17-11/h11,16H,5-10H2,1-4H3/t11-,13+,14+,15+/m1/s1 238.19 101072541 BXGC0023964 3,5-Hexalobine E C18H23NO2 XGVSTWLICQYKIZ-KXPUMZMLSA-N CC(/C=C/c1ccc2c(c1)c(c[nH]2)C[C@H]1OC1(C)C)(O)C InChI=1S/C18H23NO2/c1-17(2,20)8-7-12-5-6-15-14(9-12)13(11-19-15)10-16-18(3,4)21-16/h5-9,11,16,19-20H,10H2,1-4H3/b8-7+/t16-/m1/s1 (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-5-yl]-2-methylbut-3-en-2-ol 285.17 10062490 BXGC0023965 eucommiol C9H16O4 UALKMMWWGMFYEX-VXNVDRBHSA-N OCC[C@H]1[C@H](O)CC(=C1CO)CO InChI=1S/C9H16O4/c10-2-1-7-8(5-12)6(4-11)3-9(7)13/h7,9-13H,1-5H2/t7-,9-/m1/s1 (1R,2R)-2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-ol 188.1 154373 BXGC0023966 Chrysoeriol C16H12O6 SCZVLDHREVKTSH-UHFFFAOYSA-M COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)[O-] InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenolate 299.06 25203524 BXGC0023967 Butin C15H12O5 MJBPUQUGJNAPAZ-UHFFFAOYSA-N Oc1ccc2c(c1)OC(CC2=O)c1ccc(c(c1)O)O InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2 2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one 272.07 3496769 CHEMBL3401430 BXGC0023968 n.a C35H64O7 NFGDVNMPDQMDIY-FTYUIRDYSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@](OC1=O)(C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-13-16-19-22-30(37)32-24-25-33(41-32)31(38)23-20-17-14-11-10-12-15-18-21-29(36)26-28-27-35(2,40)42-34(28)39/h27,29-33,36-38,40H,3-26H2,1-2H3/t29-,30-,31-,32-,33-,35-/m1/s1 596.47 BXGC0023969 n.a C30H52O KEFBWZAWUMCUGO-ILDLAZRZSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)[C@@H](O)C[C@]1([C@H]3CCC[C@@H]1C)C)C)C InChI=1S/C30H52O/c1-19-12-13-26(4)14-16-30(8)25-22(31)18-28(6)20(2)10-9-11-23(28)27(25,5)15-17-29(30,7)24(26)21(19)3/h19-25,31H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-/m1/s1 428.4 BXGC0023970 7-Hydroxyaloin C21H22O10 HKKOALUTOMGGMT-UUBBYFPSSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@H]1c2cc(CO)cc(c2C(=O)c2c1ccc(c2O)O)O InChI=1S/C21H22O10/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2/t12-,13-,17-,19+,20-,21+/m1/s1 (10R)-1,2,8-trihydroxy-6-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 434.12 158096 BXGC0023971 Machillin F C20H22O5 JPDORDSJPIKURD-VTLGYEHRSA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19-,20+/m1/s1 4-[(2R,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 342.15 10450045 BXGC0023972 Wistariasapogenol A C30H48O4 MCXBUCDXRNABAN-SPXSMXRWSA-N OC[C@@]1(C)CC(=O)C2(C(C1)C1=CCC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CCC(C1(C)CO)O)C InChI=1S/C30H48O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-23,31-33H,8-18H2,1-6H3/t20?,21?,22?,23?,25-,26?,27+,28?,29?,30-/m1/s1 (2R,6bR,12aR)-10-hydroxy-2,9-bis(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one 472.36 5315319 BXGC0023973 Flavoxanthin C40H56O3 IFYMEZNJCAQUME-BDLHTDMPSA-N C/C(=C/C=C/C=C(\C=C\C=C(/[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)/C)/C=C/C=C(\C=C\C1=C(C)C[C@@H](CC1(C)C)O)/C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15-,29-16-,30-18-,31-20-/t33-,3 (2R,6S,7aR)-2-[(2Z,4E,6Z,8E,10Z,12E,14Z,16E)-17-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 584.42 10257732 BXGC0023974 .alpha.-Copaen-11-ol C15H24O IKIHFZGZEWTHEQ-UHFFFAOYSA-N CC1=CCC2C3C1C2(C)CCC3C(O)(C)C InChI=1S/C15H24O/c1-9-5-6-11-12-10(14(2,3)16)7-8-15(11,4)13(9)12/h5,10-13,16H,6-8H2,1-4H3 220.18 521030 BXGC0023975 Acetyl-Beta-Boswellic Acid C32H50O4 YJBVHJIKNLBFDX-MQURJEHKSA-N CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1 (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid 498.37 11386458 50019163 CHEMBL236906 BXGC0023976 Hydroxy-Alpha-Sanshool C16H25NO2 LHFKHAVGGJJQFF-UEOYEZOQSA-N C/C=C/C=C/C=C\CC/C=C/C(=NCC(O)(C)C)O InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+ (2E,6Z,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide 263.19 10084135 50318477 CHEMBL1084610 BXGC0023977 Sanguinine C16H19NO3 OYSGWKOGUVOGFQ-RBOXIYTFSA-N O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)CN(CC2)C InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1 273.14 443722 50221070 CHEMBL1524 BXGC0023978 (-)-Corydalmine C20H23NO4 DIHXHTWYVOYYDC-INIZCTEOSA-N COc1cc2c(cc1OC)CCN1[C@H]2Cc2ccc(c(c2C1)OC)O InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 (13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol 341.16 161665 50424075 CHEMBL448891 BXGC0023979 Hookerianamide H C24H38N2O2 BRKREXSOPCTPTI-BLXLMBLLSA-N OC=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)/t15-,16-,17+,18-,19-,20-,23+,24+/m0/s1 N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]formamide 386.29 44587217 CHEMBL496489 BXGC0023980 n.a C21H34O3 FZYQQUFRUMLHHQ-CFCCAZDESA-N COC(=O)C[C@@H](CCC1=C(C)C(=O)C[C@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C21H34O3/c1-14(12-19(23)24-6)8-9-16-15(2)17(22)13-18-20(3,4)10-7-11-21(16,18)5/h14,18H,7-13H2,1-6H3/t14-,18-,21-/m1/s1 334.25 BXGC0023981 Odoroside F C36H56O13 NBMKMJSSZYZNRL-UHFFFAOYSA-N COC1C(OC2OC(CO)C(C(C2O)O)O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3 3-[14-hydroxy-3-[5-hydroxy-4-methoxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 696.37 120681 BXGC0023982 n.a C38H42O11 MFPAGFFHWQHANG-XVOGWUIDSA-N CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]2[C@]([C@@H]1OC(=O)c1ccccc1)(C)[C@@H]1C(=O)CC(=CCC(=O)[C@]1([C@H](C2)OC(=O)C)O)C InChI=1S/C38H42O11/c1-21-17-18-28(42)38(45)29(46-22(2)39)20-27-36(4,5)32(48-34(43)24-13-9-7-10-14-24)30(47-23(3)40)33(37(27,6)31(38)26(41)19-21)49-35(44)25-15-11-8-12-16-25/h7-17,27,29-33,45H,18-20H2,1-6H3/b21-17-/t27-,29+,30-,31+,32+,33-,37-,38-/m1/s1 674.27 BXGC0023983 spathulenol C15H24O FRMCCTDTYSRUBE-BGPZULBFSA-N C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1 (1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 220.18 92231 CHEMBL518542 BXGC0023984 isogambogenic acid C38H46O8 RCWNBHCZYXWDOV-ZTZLKAGZSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@]13C(=C[C@@H]4CC1C(OC3(C/C=C(/C(=O)O)\C)C4=O)(C)C)C2=O)O)C InChI=1S/C38H46O8/c1-20(2)10-9-11-22(5)13-15-25-30(39)26(14-12-21(3)4)33-29(31(25)40)32(41)27-18-24-19-28-36(7,8)46-37(34(24)42,38(27,28)45-33)17-16-23(6)35(43)44/h10,12-13,16,18,24,28,39-40H,9,11,14-15,17,19H2,1-8H3,(H,43,44)/b22-13+,23-16+/t24-,28?,37?, 630.32 70639870 BXGC0023985 8-O-(3-Hydroxy-3-Methylbutyryl)Desacylcynaropicrin C20H26O6 FSKLYZXJGAAEQB-MGLAFYJRSA-N O=C(CC(O)(C)C)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O InChI=1S/C20H26O6/c1-9-6-14(25-15(22)8-20(4,5)24)17-11(3)19(23)26-18(17)16-10(2)13(21)7-12(9)16/h12-14,16-18,21,24H,1-3,6-8H2,4-5H3/t12-,13-,14-,16-,17+,18+/m0/s1 [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate 362.17 24862586 CHEMBL457308 BXGC0023986 Isolophanthin D C24H34O4 YWWSFPFXCVCURQ-OWJWWREXSA-N COC(c1cc2[C@@H](CC(=O)C)C=C3[C@](c2c(c1O)O)(C)CCCC3(C)C)(C)C InChI=1S/C24H34O4/c1-14(25)11-15-12-18-22(2,3)9-8-10-24(18,6)19-16(15)13-17(20(26)21(19)27)23(4,5)28-7/h12-13,15,26-27H,8-11H2,1-7H3/t15-,24-/m0/s1 1-[(4aS,9S)-5,6-dihydroxy-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9-tetrahydrophenanthren-9-yl]propan-2-one 386.25 53494907 BXGC0023987 n.a C30H38O15 FQEUDCPPEJCCIP-PHNJYRGBSA-N OC/C=C/c1cc2O[C@H]([C@@H](Oc2c(c1)OC)C)c1ccc(cc1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H38O15/c1-14-25(44-20-9-15(4-3-7-31)8-19(39-2)26(20)42-14)17-6-5-16(10-18(17)33)43-28-24(36)23(35)22(34)21(45-28)11-40-29-27(37)30(38,12-32)13-41-29/h3-6,8-10,14,21-25,27-29,31-38H,7,11-13H2,1-2H3/b4-3+/t14-,21+,22+,23-,24+,25+,27-,28+,29+,30+ 638.22 BXGC0023988 n.a C16H24O9 FXWPDMYNUJVFJZ-ULNNLTOGSA-N O=CC1=CO[C@H]([C@H]2[C@@H]1[C@H](O)C[C@H]2C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O9/c1-6-2-8(19)11-7(3-17)5-23-15(10(6)11)25-16-14(22)13(21)12(20)9(4-18)24-16/h3,5-6,8-16,18-22H,2,4H2,1H3/t6-,8-,9+,10-,11+,12+,13-,14+,15+,16-/m1/s1 360.14 BXGC0023989 3,7,11,15-tetramethyl-1-hexadecanol C20H42O AJAKLDUGVSKVDG-UHFFFAOYSA-N OCCC(CCCC(CCCC(CCCC(C)C)C)C)C InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3 3,7,11,15-tetramethylhexadecan-1-ol 298.32 102459 CHEMBL4206760 BXGC0023990 n.a C53H64O29 PCSSAXAXMOBEOT-KUDGPSRDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)COC(=O)C)O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H64O29/c1-24(57)72-22-35-45(77-37(61)16-12-26-10-14-29(59)31(18-26)71-3)46(78-50-43(67)41(65)38(62)32(19-54)74-50)47(79-51-44(68)42(66)39(63)33(20-55)75-51)52(76-35)82-53(23-73-36(60)15-11-25-9-13-28(58)30(17-25)70-2)48(40(64)34(21-56)81-53)80 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl 1164.35 10079963 BXGC0023991 Rubranoside C C30H42O14 XQPKKOQWBSSHEF-JKJJEPENSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@@H](CCc2ccc(c(c2)O)O)CCCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H42O14/c31-13-23-24(37)25(38)26(39)30(43-23)44-28-22(36)14-41-29(27(28)40)42-17(8-5-16-7-10-19(33)21(35)12-16)4-2-1-3-15-6-9-18(32)20(34)11-15/h6-7,9-12,17,22-40H,1-5,8,13-14H2/t17-,22-,23-,24-,25+,26-,27-,28+,29+,30+/m1/s1 626.26 54585388 CHEMBL1774774 BXGC0023992 (Z)-Senegin III C75H112O35 QSTBHNPMHXYCII-UDFDPKSRSA-N COc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[ InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5) (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(Z)-3-(4-methoxypheny 1572.7 101990870 BXGC0023993 n.a C24H34O6 XJQLUUYKMFPVPJ-ZYBWNTRQSA-N O[C@H]1C[C@@H](O)[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H34O6/c1-21-8-5-17-18(6-9-23(28)12-15(25)11-19(26)22(17,23)2)24(21,29)10-7-16(21)14-3-4-20(27)30-13-14/h3-4,13,15-19,25-26,28-29H,5-12H2,1-2H3/t15-,16+,17-,18+,19+,21+,22-,23-,24-/m0/s1 418.24 BXGC0023994 (22R,24S)-24-Methyl-22,25-epoxyfurosta-5-ene-3beta,20-diol C28H44O4 ODXLMGUHUFYBLH-ITAKNYQQSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@@](C)(O)[C@@]2(O3)C[C@@H](C(O2)(C)C)C)C)C1)C InChI=1S/C28H44O4/c1-16-15-28(32-24(16,2)3)27(6,30)23-22(31-28)14-21-19-8-7-17-13-18(29)9-11-25(17,4)20(19)10-12-26(21,23)5/h7,16,18-23,29-30H,8-15H2,1-6H3/t16-,18-,19+,20-,21-,22-,23-,25-,26-,27+,28+/m0/s1 444.32 101007150 BXGC0023995 n.a C16H28O6 MONAHUOUARCHLM-RMPHEQRESA-N OC[C@H]1O[C@@H](OC[C@@H]2CC[C@@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-8H2,2H3/t10-,11+,12-,13-,14+,15-,16-/m1/s1 316.19 BXGC0023996 Taxinine NN-4 C35H42O10 ZVYBIARXHLUXGT-IVADFWPZSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H]([C@]23C([C@H]1CC(=O)[C@]2(O3)C)(C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C35H42O10/c1-19-25(44-27(40)15-14-23-12-10-9-11-13-23)16-17-33(7)28(19)29(41-20(2)36)24-18-26(39)34(8)35(45-34,32(24,5)6)31(43-22(4)38)30(33)42-21(3)37/h9-15,24-25,28-31H,1,16-18H2,2-8H3/b15-14+/t24-,25-,28-,29+,30-,31-,33+,34+,35-/m0/s1 622.28 15895528 CHEMBL468680 BXGC0023997 n.a C24H30O12 VSNRNACUXLHMRS-DIBJXRCVSA-N OC[C@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)C InChI=1S/C24H30O12/c1-11-3-4-12(6-17(11)33-2)5-14(9-25)35-24-22(31)21(30)20(29)18(36-24)10-34-23(32)13-7-15(26)19(28)16(27)8-13/h3-4,6-8,14,18,20-22,24-31H,5,9-10H2,1-2H3/t14-,18-,20-,21+,22-,24-/m1/s1 510.17 BXGC0023998 Isocarthamin C21H22O11 WOOIAACIYIOAIW-GIQKJRJXSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c(c2O)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-8-14-16(27)17(28)19(30)21(31-14)32-20-13(25)7-11(15(26)18(20)29)12(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,16-17,19,21-23,25-30H,8H2/b6-3+/t14-,16-,17+,19-,21+/m1/s1 (E)-3-(4-hydroxyphenyl)-1-[2,3,5-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 450.12 102116629 BXGC0023999 4'-O-Methylscutellarein C16H12O6 XVMMEYCPXZYLAI-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)12-6-10(17)14-13(22-12)7-11(18)15(19)16(14)20/h2-7,18-20H,1H3 5,6,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one 300.06 11174076 CHEMBL3741397 BXGC0024000 (Z)-6-[[6-O-Acetyl-beta-D-glucopyranosyl]oxy]-3',4',7-trihydroxyaurone C23H22O12 PGXKNQZGYHXZPC-GIVUPWJYSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H22O12/c1-9(24)32-8-16-18(28)20(30)21(31)23(35-16)34-14-5-3-11-17(27)15(33-22(11)19(14)29)7-10-2-4-12(25)13(26)6-10/h2-7,16,18,20-21,23,25-26,28-31H,8H2,1H3/b15-7-/t16-,18-,20+,21-,23-/m1/s1 [(2R,3S,4S,5R,6S)-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 490.11 15071010 BXGC0024001 Viscidulin B C17H22O5 CZIGIXZHIBZWBA-MGCWZZKMSA-N CC(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C1(C(C2)O1)C InChI=1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12?,13+,14-,15-,17?/m0/s1 306.15 442327 BXGC0024002 n.a C21H22O8 WHKZKHOWQVYOSG-NSPYISDASA-N COc1c(O)cc(cc1OC)[C@@H]([C@@H](C(=O)C)C)OC(=O)c1ccc2c(c1)OCO2 InChI=1S/C21H22O8/c1-11(12(2)22)19(14-7-15(23)20(26-4)18(9-14)25-3)29-21(24)13-5-6-16-17(8-13)28-10-27-16/h5-9,11,19,23H,10H2,1-4H3/t11-,19-/m1/s1 [(1R,2S)-1-(3-hydroxy-4,5-dimethoxyphenyl)-2-methyl-3-oxobutyl] 1,3-benzodioxole-5-carboxylate 402.13 49870922 BXGC0024003 Hyacinthacine C2 C9H17NO5 FKQQQROPNALGDM-ARADLNFTSA-N OC[C@@H]1C[C@@H]([C@H]2N1[C@H](CO)[C@H]([C@H]2O)O)O InChI=1S/C9H17NO5/c11-2-4-1-6(13)7-9(15)8(14)5(3-12)10(4)7/h4-9,11-15H,1-3H2/t4-,5+,6-,7+,8+,9-/m0/s1 (1S,2R,3R,5S,7S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 219.11 16737240 50214382 CHEMBL226576 BXGC0024004 n.a C22H29NO2 GIOKUXWVWCSZCW-LYLBAIIYSA-N Oc1ccc(c(c1)CCC1=C2CC[C@H]3[C@]2(CCC1=O)CN([C@H]3C)C)C InChI=1S/C22H29NO2/c1-14-4-6-17(24)12-16(14)5-7-18-20-9-8-19-15(2)23(3)13-22(19,20)11-10-21(18)25/h4,6,12,15,19,24H,5,7-11,13H2,1-3H3/t15-,19+,22-/m0/s1 339.22 BXGC0024005 atanine C15H17NO2 SPIWINZXMDJUPE-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)nc2c1cccc2 InChI=1S/C15H17NO2/c1-10(2)8-9-12-14(18-3)11-6-4-5-7-13(11)16-15(12)17/h4-8H,9H2,1-3H3,(H,16,17) 4-methoxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one 243.13 10014667 BXGC0024006 dodecamethylcyclohexasiloxane C12H36O6Si6 IUMSDRXLFWAGNT-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C InChI=1S/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane 444.11 10911 BXGC0024007 corylifolin C13H16O DKVQOAMBVKKPAM-MDZDMXLPSA-N C=CC(/C=C/c1ccc(cc1)O)(C)C InChI=1S/C13H16O/c1-4-13(2,3)10-9-11-5-7-12(14)8-6-11/h4-10,14H,1H2,2-3H3/b10-9+ 4-[(1E)-3,3-dimethylpenta-1,4-dienyl]phenol 188.12 5470819 CHEMBL1990546 BXGC0024008 Taxusabietane B C22H24O6 FQRPJCSRTNMLFM-ILWGZMRPSA-N O=C[C@@]12C=CC(=O)C([C@]32O[C@H]3C(=O)c2c1c(OC)c(c(c2)C(C)C)OC)(C)C InChI=1S/C22H24O6/c1-11(2)12-9-13-15(18(27-6)17(12)26-5)21(10-23)8-7-14(24)20(3,4)22(21)19(28-22)16(13)25/h7-11,19H,1-6H3/t19-,21-,22+/m0/s1 384.16 100952777 BXGC0024009 punicic acid C18H30O2 CUXYLFPMQMFGPL-BGDVVUGTSA-N CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9- (9Z,11E,13Z)-octadeca-9,11,13-trienoic acid 278.22 5281126 BXGC0024010 CJ-14569 C10H20O2 VGIRHYHLQKDEPP-SECBINFHSA-N CC[C@H](C(=O)OCCC(C)C)C InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3/t9-/m1/s1 3-methylbutyl (2R)-2-methylbutanoate 172.15 76971301 BXGC0024011 carlinoside C26H28O15 XBGYTZHKGMCEGE-MCIQUCDDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 580.14 101423626 BXGC0024012 mesaconitine C33H45NO11 XUHJBXVYNBQQBD-SHANDMFISA-N COC[C@@]12CN(C)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31 631.3 23641113 CHEMBL1877791 BXGC0024013 Daucol C15H26O2 VLIUMVVQGMLOJG-SEBNEYGDSA-N CC([C@H]1CC[C@]2([C@@]31CC[C@@](O3)(C)[C@H](C2)O)C)C InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1 238.19 442363 BXGC0024014 3-Methylthio-2-butanone C5H10OS HFVLNCDRAMUMCC-UHFFFAOYSA-N CSC(C(=O)C)C InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 3-methylsulfanylbutan-2-one 118.05 103788 BXGC0024015 n.a C34H44O19 XPLMUADTACCMDJ-AMXIDZNLSA-N O=C(O[C@@H]1[C@H](CO[C@@H]2OC[C@H]([C@H]([C@@H]2O)O)O)O[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C34H44O19/c1-14-24(41)26(43)28(45)34(50-14)53-31-29(46)33(47-9-8-16-3-6-18(36)20(38)11-16)51-22(13-49-32-27(44)25(42)21(39)12-48-32)30(31)52-23(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24 756.25 BXGC0024016 n.a C30H50O XWMMEBCFHUKHEX-KIGPDBFESA-N C=C1CC[C@]2([C@@H]([C@@H]1C)[C@@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23-,24+,25+,27-,28+,29-,30-/m1/s1 426.39 BXGC0024017 n.a C30H38O13 SREUSBYRKOPNJK-DGVVKWJDSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C(OC(=O)C)(C)C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1 606.23 BXGC0024018 Cedryl acetate C17H28O2 HQKQRXZEXPXXIG-DTWJZALFSA-N CC(=O)O[C@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1 264.21 13918856 BXGC0024019 Buchanaxanthone C14H10O5 VTZRTHPAURPVRE-UHFFFAOYSA-N COc1c(O)ccc2c1oc1cccc(c1c2=O)O InChI=1S/C14H10O5/c1-18-14-9(16)6-5-7-12(17)11-8(15)3-2-4-10(11)19-13(7)14/h2-6,15-16H,1H3 1,6-dihydroxy-5-methoxyxanthen-9-one 258.05 5481840 BXGC0024020 Gambiriin A1 C30H28O12 AAOPKIFUFWCDQZ-KEQINOFFSA-N Oc1cc(O)c(c(c1)O)C[C@@H]([C@@H](c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol 580.16 16203170 BXGC0024021 n.a C33H40O21 SPUFXPFDJYNCFD-BCRMAZDDSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2O[C@@H](CO[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16-,17-,19-,2 772.21 BXGC0024022 s-butyl acetate C6H12O2 DCKVNWZUADLDEH-RXMQYKEDSA-N CC[C@H](OC(=O)C)C InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3/t5-/m1/s1 [(2R)-butan-2-yl] acetate 116.08 6950754 BXGC0024023 n.a C51H84O22 MAORERJUZNRBHY-JFBGBDQISA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1 InChI=1S/C51H84O22/c1-20-8-11-51(65-18-20)22(3)34-30(73-51)13-26-24-7-6-23-12-29(27(55)14-50(23,5)25(24)9-10-49(26,34)4)66-46-41(63)39(61)42(33(17-54)69-46)70-48-44(72-47-40(62)38(60)36(58)31(15-52)67-47)43(37(59)32(16-53)68-48)71-45-35(57)21(2)28(56)19-6 1048.55 BXGC0024024 n.a C10H20O4 NKYSPMJOKCOMFJ-ZOZBQHSOSA-N OC[C@@]([C@@H]1C[C@@H](O)[C@@H]([C@@H](C1)O)C)(O)C InChI=1S/C10H20O4/c1-6-8(12)3-7(4-9(6)13)10(2,14)5-11/h6-9,11-14H,3-5H2,1-2H3/t6-,7+,8-,9-,10+/m1/s1 204.14 BXGC0024025 (7'r,8's,7'r,8's)-Erythro-Strebluslignanol G C36H36O6 IGIPGPRQIZBOFQ-FYQGPRJBSA-N C=CCc1ccc2c(c1)c1cc(ccc1Oc1c(c3c(O2)ccc(c3)[C@H]([C@@H](O)C)O)cc(cc1)CC=C)[C@H]([C@@H](O)C)O InChI=1S/C36H36O6/c1-5-7-23-9-13-31-27(17-23)29-19-25(35(39)21(3)37)11-15-33(29)42-32-14-10-24(8-6-2)18-28(32)30-20-26(36(40)22(4)38)12-16-34(30)41-31/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35-,36-/m0/s1 564.25 71580864 CHEMBL2346744 BXGC0024026 Paclitaxel (JAN/USP) C47H51NO14 RCINICONZNJXQF-ZJLIJKIMSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24 853.33 11320430 BXGC0024027 n.a C15H24 PDSNLYSELAIEBU-ABHRYQDASA-N C=C1[C@@H]2CC[C@@H]3[C@@]1(C)CCCC([C@@H]23)(C)C InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m0/s1 204.19 BXGC0024028 BAUHINOL E C16H18O3 JMBBQCITZQVIQJ-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)cc(c1C)O InChI=1S/C16H18O3/c1-11-15(18)9-12(10-16(11)19-2)7-8-13-5-3-4-6-14(13)17/h3-6,9-10,17-18H,7-8H2,1-2H3 5-[2-(2-hydroxyphenyl)ethyl]-3-methoxy-2-methylphenol 258.13 16680048 CHEMBL390766 BXGC0024029 n.a C35H28O21 ZBKSAJKWSCCOPR-NRXKWAOMSA-N COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]1OC2=O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C35H28O21/c1-51-27-20(42)8-13-22(26(27)46)29-31(56-35(13)50)30(55-34(49)12-6-18(40)25(45)19(41)7-12)28(54-33(48)11-4-16(38)24(44)17(39)5-11)21(53-29)9-52-32(47)10-2-14(36)23(43)15(37)3-10/h2-8,21,28-31,36-46H,9H2,1H3/t21-,28-,29+,30+,31+/m1/s1 784.11 BXGC0024030 Ohioensin A C23H16O5 DBGJQYIYUBGFLT-GQIHDASDSA-N Oc1ccc2c(c1)[C@@H]1Oc3ccccc3[C@@H]3[C@H]1c1c2c(O)cc(c1C(=O)C3)O InChI=1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1 372.1 442531 50374279 CHEMBL403093 BXGC0024031 Ginkgolide C C20H24O11 AMOGMTLMADGEOQ-UDHFVGDGSA-N O=C1O[C@H]2[C@@]([C@@H]1C)(O)C13C4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H](C24[C@@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11-,15-,17?,18?,19-,20?/m1/s1 440.13 15944764 CHEMBL1299408 BXGC0024032 Leoheteronone B C20H32O4 GJCMFIRSMWNKEA-SGTGQSRGSA-N O[C@H]1OC[C@]2(C1)CC[C@]1(O2)[C@H](C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H32O4/c1-13-14(21)10-15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)11-16(22)23-12-19/h13,15-16,22H,5-12H2,1-4H3/t13-,15+,16+,18+,19-,20+/m1/s1 336.23 101774198 BXGC0024033 n.a C20H30O7 QMCAKDVKAVSTQB-RIRREPTBSA-N O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@H]([C@@H]4C(CC[C@@H]1OC3=O)(C)C)O)[C@@H]([C@@]2(C)O)O InChI=1S/C20H30O7/c1-17(2)5-4-11-20(8-26-14(22)13(17)20)12-10(21)6-9-7-19(12,16(24)27-11)15(23)18(9,3)25/h9-15,21-23,25H,4-8H2,1-3H3/t9-,10+,11+,12-,13-,14-,15-,18+,19+,20+/m1/s1 382.2 72947651 BXGC0024034 CatharsitoxinB C10H16N2 CEPVIRSMBYZDAG-UHFFFAOYSA-N CCc1nc2n(c1C)CCCC2 InChI=1S/C10H16N2/c1-3-9-8(2)12-7-5-4-6-10(12)11-9/h3-7H2,1-2H3 2-ethyl-3-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine 164.13 9920468 BXGC0024035 Maytanbutine C36H50ClN3O10 RJIVUFYDGYNSNE-OTVZMKTJSA-N COC1/C=C/C=C(C)Cc2cc(OC)c(c(c2)N(C(=O)CC(C2(C(C(C3CC1(O)N=C(O3)O)C)O2)C)OC(=O)C(N(C(=O)C(C)C)C)C)C)Cl InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44)/b13-11+,20-12? 719.32 54610539 BXGC0024036 Codopiloic acid C5H5NO3 SYTGUXGLBXTALU-UHFFFAOYSA-N OC(=O)C1=NC=COC1 InChI=1S/C5H5NO3/c7-5(8)4-3-9-2-1-6-4/h1-2H,3H2,(H,7,8) 2H-1,4-oxazine-3-carboxylic acid 127.03 178371 BXGC0024037 n.a C22H24O7 PZXSKZHBJCBTDD-LEWJYISDSA-N COc1cc(O)c2c(c1CC=C(C)C)O[C@@H]([C@H](C2=O)O)c1ccc(c(c1)OC)O InChI=1S/C22H24O7/c1-11(2)5-7-13-16(27-3)10-15(24)18-19(25)20(26)21(29-22(13)18)12-6-8-14(23)17(9-12)28-4/h5-6,8-10,20-21,23-24,26H,7H2,1-4H3/t20-,21+/m0/s1 400.15 BXGC0024038 lamalbid C17H26O12 HHDWDLBSGSYIQQ-GNDDPXJISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O12/c1-17(25)8-7(10(20)13(17)23)5(14(24)26-2)4-27-15(8)29-16-12(22)11(21)9(19)6(3-18)28-16/h4,6-13,15-16,18-23,25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13+,15+,16+,17-/m1/s1 methyl (1S,4aS,5S,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 422.14 21637592 CHEMBL1079619 BXGC0024039 n.a C30H46O4 DHGMYNLRIYMOGS-SIKGAPLHSA-N OC[C@@]1(C)O[C@@H]1CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C30H46O4/c1-18(8-9-24-30(7,17-31)34-24)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22,24,31H,8-17H2,1-7H3/t18-,19-,22+,24-,27-,28-,29+,30-/m1/s1 470.34 BXGC0024040 Calycosin 7-O-glucoside C22H22O10 WACBUPFEGWUGPB-BLQBXXAQSA-N OCC1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2)O)OC)C([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17?,19-,20+,21?,22-/m1/s1 3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 44257232 BXGC0024041 Canusesnol A C15H22O3 GTXZXLMTNCLDCE-CABCVRRESA-N O=C1C=C[C@]2(C(=C1C)C[C@](CC2)(O)C(O)(C)C)C InChI=1S/C15H22O3/c1-10-11-9-15(18,13(2,3)17)8-7-14(11,4)6-5-12(10)16/h5-6,17-18H,7-9H2,1-4H3/t14-,15+/m1/s1 (4aS,7S)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6,8-dihydro-5H-naphthalen-2-one 250.16 11161037 BXGC0024042 Butatrienone C4H2O RYJXPRUXQSAMQE-UHFFFAOYSA-N C=C=C=C=O InChI=1S/C4H2O/c1-2-3-4-5/h1H2 buta-1,2,3-trien-1-one 66.01 13410513 BXGC0024043 n.a C30H50O ONQRKEUAIJMULO-UUFOAUGXSA-N CC(=CCC[C@@H]([C@H]1CC[C@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22+,23+,24+,25-,27+,28+,29+,30-/m0/s1 426.39 BXGC0024044 11-Methoxy-19-(R)-hydroxygelselegine C21H28N2O6 GWYGPYIOBSALOZ-DMLIBQJSSA-N CON1c2cc(OC)ccc2[C@@]2(C1=O)C[C@@H]1N[C@]([C@@H]3C[C@H]2OC[C@H]13)(CO)[C@H](O)C InChI=1S/C21H28N2O6/c1-11(25)21(10-24)15-7-18-20(8-16(22-21)13(15)9-29-18)14-5-4-12(27-2)6-17(14)23(28-3)19(20)26/h4-6,11,13,15-16,18,22,24-25H,7-10H2,1-3H3/t11-,13+,15-,16+,18-,20+,21-/m1/s1 404.19 11090753 BXGC0024045 n.a C31H34O8 OZSJWRKCHCLVIP-FTBTWKQCSA-N OO[C@@]12C[C@@H]3[C@@]4(C5=C2[C@@]([C@H]2[C@@H]1C2)(C)[C@H]([C@@]1(C5=C(C)C(=O)O1)OC)O)OC(=O)C(=C4C[C@@H]1[C@]3(C)[C@@H]2C[C@@H]2C1=C)C InChI=1S/C31H34O8/c1-11-14-7-17(14)27(4)15(11)8-16-12(2)24(32)37-30(16)20(27)10-29(39-35)19-9-18(19)28(5)23(29)22(30)21-13(3)25(33)38-31(21,36-6)26(28)34/h14-15,17-20,26,34-35H,1,7-10H2,2-6H3/t14-,15+,17-,18-,19+,20+,26-,27-,28+,29+,30+,31+/m1/s1 534.23 54671619 BXGC0024046 1-Oxacy-10-cloicosen-2-one C19H34O2 LANZQBVDXQCJPX-HNQUOIGGSA-N O=C1CCCCCCC/C=C/CCCCCCCCCO1 InChI=1S/C19H34O2/c20-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21-19/h1,3H,2,4-18H2/b3-1+ (10E)-1-oxacycloicos-10-en-2-one 294.26 102428057 BXGC0024047 Cymopyrocatechol C10H14O2 LYUBXLHGANLIMX-UHFFFAOYSA-N CC(c1ccc(c(c1O)O)C)C InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3 3-methyl-6-propan-2-ylbenzene-1,2-diol 166.1 95873 BXGC0024048 Mukoeic Acid C14H11NO3 VZOALRHIINZPKX-UHFFFAOYSA-N COc1cc(cc2c1[nH]c1c2cccc1)C(=O)O InChI=1S/C14H11NO3/c1-18-12-7-8(14(16)17)6-10-9-4-2-3-5-11(9)15-13(10)12/h2-7,15H,1H3,(H,16,17) 1-methoxy-9H-carbazole-3-carboxylic acid 241.07 375142 CHEMBL498081 BXGC0024049 Abscisic Acid C15H20O4 JLIDBLDQVAYHNE-UHFFFAOYSA-N OC(=O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid 264.14 287291 BXGC0024050 Isobutyl caprylate C12H24O2 CFQRBRGFNFRMBD-UHFFFAOYSA-N CCCCCCCC(=O)OCC(C)C InChI=1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3 2-methylpropyl octanoate 200.18 79582 BXGC0024051 Hydroxycryptolepine C16H12N2O GOTUAZGWJVYHRE-UHFFFAOYSA-N Cn1c2ccccc2c(c2c1c1ccccc1n2)O InChI=1S/C16H12N2O/c1-18-13-9-5-3-7-11(13)16(19)14-15(18)10-6-2-4-8-12(10)17-14/h2-9,19H,1H3 248.09 CHEMBL504189 BXGC0024052 (1S,2R)-1-(3,5-Dimethoxy-4-hydroxyphenyl)2-[4-(3-hydroxy-1-propenyl)-2,6-dimethoxyphenoxy]propane-1,3-diol C22H28O9 KGKBPBGUUPLXPV-KPDZFXRVSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O)O)CO InChI=1S/C22H28O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h5-6,8-11,19-20,23-26H,7,12H2,1-4H3/b6-5+/t19-,20+/m1/s1 (1S,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propane-1,3-diol 436.17 10961089 CHEMBL1761714 BXGC0024053 n.a C30H26O11 FFCVTFZKQFEUKL-BKVCSMAQSA-N Oc1cc(O)c(c(c1)O)C[C@@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c(O)c1c(c2)O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25-,27-,30+/m0/s1 2-[[(2S,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol 562.15 21676381 BXGC0024054 myricomplanoside C22H22O13 RUJHFBFKZCYVLZ-ROSPJSJWSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)OC)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O13/c1-32-11-2-7(21-19(30)17(28)14-9(25)4-8(24)5-10(14)33-21)3-12(15(11)26)34-22-20(31)18(29)16(27)13(6-23)35-22/h2-5,13,16,18,20,22-27,29-31H,6H2,1H3/t13-,16-,18+,20-,22-/m1/s1 3,5,7-trihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 494.11 5487255 BXGC0024055 Neocryptotanshinone C19H22O4 LGZFJHSOBYVDLA-UHFFFAOYSA-N OCC(C1=C(O)c2c(C(=O)C1=O)c1CCCC(c1cc2)(C)C)C InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3 1-hydroxy-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione 314.15 184103 BXGC0024056 Hibiscetin C15H10O9 ZPFXBGIJKDANBP-UHFFFAOYSA-N Oc1cc(cc(c1O)O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O InChI=1S/C15H10O9/c16-5-3-8(19)11(21)15-9(5)12(22)13(23)14(24-15)4-1-6(17)10(20)7(18)2-4/h1-3,16-21,23H 3,5,7,8-tetrahydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 334.03 15559735 BXGC0024057 Myricarborin C20H22O3 KQUHZCNOJKJULS-HNNXBMFYSA-N COc1cc2CCCC[C@@H]3Oc1c(c2)c1cc(CC3)ccc1O InChI=1S/C20H22O3/c1-22-19-12-14-4-2-3-5-15-8-6-13-7-9-18(21)16(10-13)17(11-14)20(19)23-15/h7,9-12,15,21H,2-6,8H2,1H3/t15-/m0/s1 310.16 637167 BXGC0024058 Polyphyllin V C39H62O12 HDXIQHTUNGFJIC-FOGCGQCASA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22?,23-,24+,25+,26+ 722.42 101377612 BXGC0024059 10-Methyl-E-11-tridecen-1-ol propionate C17H32O2 MNSWPRRRHUHTHI-YIXHJXPBSA-N C/C=C/C(CCCCCCCCCOC(=O)CC)C InChI=1S/C17H32O2/c1-4-13-16(3)14-11-9-7-6-8-10-12-15-19-17(18)5-2/h4,13,16H,5-12,14-15H2,1-3H3/b13-4+ [(E)-10-methyltridec-11-enyl] propanoate 268.24 5365029 BXGC0024060 eudesmin C22H26O6 PEUUVVGQIVMSAW-DJDZNOHASA-N COc1cc(ccc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)OC InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m1/s1 (3R,3aS,6R,6aS)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 386.17 325601 CHEMBL523743 BXGC0024061 asterinin D C25H33N5O7 MSWRFBPAGLGJCX-UHFFFAOYSA-N OCC(C(=NC(c1ccccc1)CC(=NC(C(=O)O)CC)O)O)N=C(C(NC(=O)c1ccc[nH]1)CC)O InChI=1S/C25H33N5O7/c1-3-16(28-23(34)18-11-8-12-26-18)22(33)30-20(14-31)24(35)29-19(15-9-6-5-7-10-15)13-21(32)27-17(4-2)25(36)37/h5-12,16-17,19-20,26,31H,3-4,13-14H2,1-2H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37) 2-[[3-[[3-hydroxy-2-[2-(1H-pyrrole-2-carbonylamino)butanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid 515.24 164513 BXGC0024062 forkienin C14H12O3 OOIJRRBPTUCNMW-UHFFFAOYSA-N O=Cc1cc(ccc1O)Cc1ccc(cc1)O InChI=1S/C14H12O3/c15-9-12-8-11(3-6-14(12)17)7-10-1-4-13(16)5-2-10/h1-6,8-9,16-17H,7H2 2-hydroxy-5-[(4-hydroxyphenyl)methyl]benzaldehyde 228.08 16109788 CHEMBL376251 BXGC0024063 n.a C17H24O4 NESWKHBGLOAXDL-YSZIICFESA-N CC(=O)O[C@@H]1CC=C([C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2OC(=O)[C@H]1C)C InChI=1S/C17H24O4/c1-9-5-6-13(20-11(3)18)17(4)8-7-12-10(2)16(19)21-15(12)14(9)17/h5,10,12-15H,6-8H2,1-4H3/t10-,12-,13+,14+,15-,17-/m0/s1 292.17 BXGC0024064 3,4,6-tri-o-galloyl-d-glucose C27H24O18 QNGJHYZWDAADHI-HDCOVYJKSA-N O[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(38)42-7-17-22(44-25(39)9-3-13(30)19(35)14(31)4-9)23(21(37)27(41)43-17)45-26(40)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-37,41H,7H2/t17-,21-,22-,23-,27-/m1/s1 [(2R,3R,4R,5R,6R)-5,6-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.1 14188641 BXGC0024065 2(5H)-Furanone, 5-hydroxy-4-methoxy-5-(1-methylethenyl)-, (R)- C8H10O4 YCOFRPYSZKIPBQ-MRVPVSSYSA-N COC1=CC(=O)O[C@]1(O)C(=C)C InChI=1S/C8H10O4/c1-5(2)8(10)6(11-3)4-7(9)12-8/h4,10H,1H2,2-3H3/t8-/m1/s1 (5R)-5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one 170.06 40468114 BXGC0024066 Physordinose C C30H54O13 WCUYNFHBYFOUKI-UTGHZIEOSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO)O[C@]1(COC(=O)C)O[C@@H]([C@H]([C@@H]1O)O)CO InChI=1S/C30H54O13/c1-5-6-7-8-9-10-11-12-13-14-23(34)41-27-26(38-17-19(2)3)24(35)21(15-31)40-29(27)43-30(18-39-20(4)33)28(37)25(36)22(16-32)42-30/h19,21-22,24-29,31-32,35-37H,5-18H2,1-4H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1 [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate 622.36 46872116 CHEMBL1171817 BXGC0024067 hellebrigenin C24H32O6 TVKPTWJPKVSGJB-XHCIOXAKSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 416.22 259577 CHEMBL2068960 BXGC0024068 Luteolin 3'-xylopyranoside C20H18O10 ZUMPYZVELBOZDM-RHMWYWNKSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C20H18O10/c21-9-4-11(23)17-12(24)6-14(29-16(17)5-9)8-1-2-10(22)15(3-8)30-20-19(27)18(26)13(25)7-28-20/h1-6,13,18-23,25-27H,7H2/t13-,18+,19-,20+/m1/s1 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one 418.09 101675298 BXGC0024069 Campesteryl-D-glucoside-6'-palmitate C50H88O7 DAPLORBFRRJHHY-KPBDKDBXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC[C@@H]3C(CCC(C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C50H88O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h24,34-36,38-43,45-48,52-54H,8-23,25-33H2,1-7H3/t35?,36?,38 [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate 800.65 6324874 BXGC0024070 Anacardic Acid C22H30O3 QUVGEKPNSCFQIR-UTOQUPLUSA-N C=CC/C=C\C/C=C\CCCCCCCc1cccc(c1C(=O)O)O InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7- 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid 342.22 9875131 50292429 CHEMBL455368 BXGC0024071 Calamusenone C15H22O WJQUHMZHLUTNPJ-GHMZBOCLSA-N C[C@@H]1CC(=O)C(=C(C)C)CC2=C1CC[C@H]2C InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3/t10-,11-/m1/s1 (1R,4R)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one 218.17 15800986 BXGC0024072 n.a C17H28O WNXISRDEAZBCKW-SJORKVTESA-N C=CCCCCCC=CC[C@@H]1O[C@@H]1CC=CCC InChI=1S/C17H28O/c1-3-5-7-8-9-10-11-13-15-17-16(18-17)14-12-6-4-2/h3,6,11-13,16-17H,1,4-5,7-10,14-15H2,2H3/t16-,17+/m1/s1 248.21 BXGC0024073 alpha-Herbertenol C15H22O OJURUWLXPJSRPZ-OAHLLOKOSA-N Cc1ccc(c(c1)[C@@]1(C)CCCC1(C)C)O InChI=1S/C15H22O/c1-11-6-7-13(16)12(10-11)15(4)9-5-8-14(15,2)3/h6-7,10,16H,5,8-9H2,1-4H3/t15-/m1/s1 4-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]phenol 218.17 11830934 BXGC0024074 n.a C28H48O5 PHWJUBKSCJRPDC-WCDZQAOWSA-N O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(=O)O)C(C)C)C)C)O)C InChI=1S/C28H48O5/c1-15(2)19(26(32)33)7-6-16(3)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-18(29)12-17(27)13-23(25)30/h15-25,29-31H,6-14H2,1-5H3,(H,32,33)/t16-,17+,18-,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1 464.35 BXGC0024075 n.a C20H30O2 IGKFNPVVYQKSIH-BSNKOYPYSA-N CC(=CCC[C@@H]1C(=O)OC[C@@H]2[C@@H]1CC/C(=C/CCC2=C)/C)C InChI=1S/C20H30O2/c1-14(2)7-5-10-18-17-12-11-15(3)8-6-9-16(4)19(17)13-22-20(18)21/h7-8,17-19H,4-6,9-13H2,1-3H3/b15-8+/t17-,18+,19+/m1/s1 (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enyl)-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one 302.22 21626585 BXGC0024076 Rocaglaol C26H26O6 RRVZOJQBRVGMMK-HCBGRYSISA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H](C[C@H]1c1ccccc1)O)c(OC)cc(c3)OC InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1 (1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol 434.17 393602 CHEMBL468454 BXGC0024077 n.a C56H92O28 NHXQDKBXCHZJKL-DXJZMMPWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)OC[C@@H](C[C@@H]3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H] InChI=1S/C56H92O28/c1-20-11-33(80-51-43(70)39(66)36(63)29(14-57)76-51)56(74-18-20)21(2)34-28(84-56)13-26-24-6-5-22-12-23(7-9-54(22,3)25(24)8-10-55(26,34)4)75-50-45(72)41(68)46(32(17-60)79-50)81-53-48(83-52-44(71)40(67)37(64)30(15-58)77-52)47(38(65)31(16-5 1212.58 BXGC0024078 n.a C33H46O7 JFIXFPOXRZPCCA-CFQHKURLSA-N CC[C@@H]([C@H]1O[C@@]2(C[C@@H]3C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/c2c(C(=O)O3)cc(C)c(c2)O)C[C@@H]([C@@H]1C)O)C InChI=1S/C33H46O7/c1-7-19(2)31-23(6)29(35)18-33(40-31)17-26-16-25(39-33)13-12-21(4)30(36)20(3)10-8-9-11-24-15-28(34)22(5)14-27(24)32(37)38-26/h8-12,14-15,19-20,23,25-26,29-31,34-36H,7,13,16-18H2,1-6H3/b10-8+,11-9+,21-12+/t19-,20-,23-,25+,26-,29-,30-,31+,3 554.32 BXGC0024079 5-Methoxyisolariciresinol C21H26O7 ZPRAJLPWRSLALC-SUNYJGFJSA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)OC)O InChI=1S/C21H26O7/c1-26-16-7-11(4-5-15(16)24)18-14(10-23)13(9-22)6-12-8-17(27-2)20(25)21(28-3)19(12)18/h4-5,7-8,13-14,18,22-25H,6,9-10H2,1-3H3/t13-,14-,18+/m0/s1 (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol 390.17 10249800 50242209 CHEMBL508302 BXGC0024080 (E)-2-Methyl-2-butenoic acid (3R)-2,7-dioxo-3alpha,9-dimethyl-6-formyl-2,3,3abeta,4,5,7,9abeta,9balpha-octahydroazuleno[4,5-b]furan-4alpha-yl ester C20H22O6 ZBAWCJFZFWOKAA-NKSQJKDXSA-N C/C=C(/C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=CC2=O)C)C=O)\C InChI=1S/C20H22O6/c1-5-9(2)19(23)25-14-7-12(8-21)17-13(22)6-10(3)15(17)18-16(14)11(4)20(24)26-18/h5-6,8,11,14-16,18H,7H2,1-4H3/b9-5+/t11-,14-,15+,16-,18-/m1/s1 [(3R,3aR,4R,9aS,9bR)-6-formyl-3,9-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 358.14 101794215 BXGC0024081 n.a C33H44O3 MQBRUBJBCZOSEE-HENVOLSHSA-N C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O[C@]1(C)CC[C@]2([C@H](C1)C[C@@H](CC2)C(O)(C)C)C InChI=1S/C33H44O3/c1-7-9-23-11-14-30(28(19-23)24-12-13-29(34)25(20-24)10-8-2)36-33(6)18-17-32(5)16-15-26(31(3,4)35)21-27(32)22-33/h7-8,11-14,19-20,26-27,34-35H,1-2,9-10,15-18,21-22H2,3-6H3/t26-,27+,32+,33-/m1/s1 488.33 BXGC0024082 tuberculatin C26H24O11 XIARCTMJGANPJU-AYRHNUGRSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 InChI=1S/C26H24O11/c1-31-17-6-13-14(7-18(17)32-2)22(37-25-23(28)26(30,9-27)10-34-25)15-8-33-24(29)21(15)20(13)12-3-4-16-19(5-12)36-11-35-16/h3-7,23,25,27-28,30H,8-11H2,1-2H3/t23-,25-,26+/m0/s1 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one 512.13 10391676 CHEMBL471889 BXGC0024083 n.a C51H80O19 GNPHDYIUBQNJSR-RSTBKFQHSA-N CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(O)C[C@@H](OC2=O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C InChI=1S/C51H80O19/c1-23(2)19-27-20-51(61,46(60)66-27)29-13-17-49(9)28(29)11-12-33-48(8)16-15-34(47(6,7)32(48)14-18-50(33,49)10)68-45-42(70-44-39(59)37(57)40(24(3)64-44)65-26(5)53)41(36(56)31(67-45)22-62-25(4)52)69-43-38(58)35(55)30(54)21-63-43/h19,24,27- 996.53 BXGC0024084 1-Epidechloroacutumine C19H25NO6 BUBCJFLNVLBOBA-GDAAHCPNSA-N COC1=CC(=O)[C@@]2([C@H]1O)CC[C@@]13[C@@]2(CCN1C)CC(=O)C(=C3OC)OC InChI=1S/C19H25NO6/c1-20-8-7-17-10-11(21)14(25-3)16(26-4)19(17,20)6-5-18(17)13(22)9-12(24-2)15(18)23/h9,15,23H,5-8,10H2,1-4H3/t15-,17-,18+,19+/m0/s1 363.17 10915450 BXGC0024085 thuriferic acid C22H20O8 HLSXUNBUCPHTDA-RTBURBONSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H](C(=O)O)C(=C)C(=O)c2c1cc1OCOc1c2 InChI=1S/C22H20O8/c1-10-18(22(24)25)19(11-5-16(26-2)21(28-4)17(6-11)27-3)12-7-14-15(30-9-29-14)8-13(12)20(10)23/h5-8,18-19H,1,9H2,2-4H3,(H,24,25)/t18-,19-/m1/s1 (7S,8R)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid 412.12 11144085 BXGC0024086 Gomisin M2 C22H26O6 PDDXWOMYBJCSQB-NEPJUHHUSA-N COc1c(OC)c(OC)cc2c1c1c(C[C@H]([C@H](C2)C)C)cc2c(c1O)OCO2 InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1 386.17 14992068 CHEMBL1426408 BXGC0024087 n.a C21H20O12 XENHPQQLDPAYIJ-OLWFFGNSSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17+,18-,19-,21-/m1/s1 466.11 BXGC0024088 S-Vestitone C16H14O5 WQCJOKYOIJVEFN-CYBMUJFWSA-N COc1ccc(c(c1)O)[C@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m1/s1 (3S)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 286.08 44446897 CHEMBL253038 BXGC0024089 (3R,5R)-Tetrahydrocurcumin C21H28O6 OELMAFBLFOKZJD-IAGOWNOFSA-N COc1cc(CC[C@H](C[C@@H](CCc2ccc(c(c2)OC)O)O)O)ccc1O InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3/t16-,17-/m1/s1 (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol 376.19 10883331 246503 CHEMBL514825 BXGC0024090 Sodium;4-Hydroxybenzoate C7H6O3.Na ZLVSYODPTJZFMK-UHFFFAOYSA-M OC(=O)c1ccc(cc1)[O-].[Na+] InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1 sodium;4-hydroxybenzoate 137.02 16219477 CHEMBL1762656 BXGC0024091 n.a C42H81NO8P NCEZGAAXVCBWBV-ZTIMHPMXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N](C)(C)C)O InChI=1S/C42H81NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3,(H,46,47)/b16-14-,21-20-/t40-/m1/s1 758.57 BXGC0024092 Curcarabranol B C15H24O3 FARHRLFSUJIINR-FJJYHAOUSA-N CC(=O)CC[C@@H]1[C@@H]2[C@@]1(C)CC(=O)[C@H](C2)C(O)(C)C InChI=1S/C15H24O3/c1-9(16)5-6-10-11-7-12(14(2,3)18)13(17)8-15(10,11)4/h10-12,18H,5-8H2,1-4H3/t10-,11-,12+,15+/m1/s1 (1R,3R,6S,7R)-3-(2-hydroxypropan-2-yl)-6-methyl-7-(3-oxobutyl)bicyclo[4.1.0]heptan-4-one 252.17 154168 BXGC0024093 rauvanine C23H28N2O5 FGWJRZQNNZVCHR-FERZIJSQSA-N COC(=O)C1=CO[C@@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cc(c(c1)OC)OC)C InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14+,16-,19+/m1/s1 412.2 201052 BXGC0024094 Dracorubin C32H24O5 FWKBXSPDFCAHFN-DEOSSOPVSA-N COc1cc2oc3c4c(c2c2c1CC[C@H](O2)c1ccccc1)cc(oc4cc(=O)c3C)c1ccccc1 InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3/t24-/m0/s1 488.16 160270 CHEMBL485799 BXGC0024095 2-Methylundecane C12H26 GTJOHISYCKPIMT-UHFFFAOYSA-N CCCCCCCCCC(C)C InChI=1S/C12H26/c1-4-5-6-7-8-9-10-11-12(2)3/h12H,4-11H2,1-3H3 2-methylundecane 170.2 23459 BXGC0024096 1,3,8-Trihydroxy-9-methoxy-11H-benzofuro[2,3-b][1]benzopyran-11-one C16H10O7 KOIJKAWJZPBTDR-UHFFFAOYSA-N COc1cc2c(cc1O)oc1c2c(=O)c2c(o1)cc(cc2O)O InChI=1S/C16H10O7/c1-21-11-4-7-10(5-8(11)18)22-16-13(7)15(20)14-9(19)2-6(17)3-12(14)23-16/h2-5,17-19H,1H3 1,3,8-trihydroxy-9-methoxy-[1]benzofuro[2,3-b]chromen-11-one 314.04 15126297 BXGC0024097 Gomisin M2 C22H26O6 PDDXWOMYBJCSQB-NWDGAFQWSA-N COc1c(OC)c(OC)cc2c1c1c(C[C@@H]([C@@H](C2)C)C)cc2c(c1O)OCO2 InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1 386.17 16728078 CHEMBL518108 BXGC0024098 n.a C47H74O17 GIZCNSUTAXWWGQ-BQLKIXEFSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C47H74O17/c1-21-28(48)30(50)33(53)39(60-21)61-24-20-59-38(32(52)29(24)49)63-35-31(51)34(54)40(64-36(35)37(55)56)62-27-12-13-44(6)25(43(27,4)5)11-14-46(8)26(44)10-9-22-23-19-42(2,3)15-17-47(23,41(57)58)18-16-45(22,46)7/h9,21,23-36,38-40,48-54H,10- 910.49 BXGC0024099 n.a C16H20O3 KYVMPRMAGALGDM-YNVXZPTESA-N CO[C@@H]1/C=C/C(=C)Cc2c(C(=O)C[C@@H]1C)c(C)co2 InChI=1S/C16H20O3/c1-10-5-6-14(18-4)11(2)8-13(17)16-12(3)9-19-15(16)7-10/h5-6,9,11,14H,1,7-8H2,2-4H3/b6-5+/t11-,14+/m0/s1 260.14 BXGC0024100 n.a C20H34O2 HMLUPIPWSUSEEM-YEBWWHPESA-N CCCCC[C@H]1C[C@@H]1CC/C=C\C/C=C\CCCCC(=O)O InChI=1S/C20H34O2/c1-2-3-11-14-18-17-19(18)15-12-9-7-5-4-6-8-10-13-16-20(21)22/h4,6-7,9,18-19H,2-3,5,8,10-17H2,1H3,(H,21,22)/b6-4-,9-7-/t18-,19-/m0/s1 306.26 BXGC0024101 yuanhunine C21H25NO4 PVYYNJAXBCIMNG-FKIZINRSSA-N COc1cc2c(cc1OC)CCN1[C@@H]2[C@@H](C)c2c(C1)c(OC)c(cc2)O InChI=1S/C21H25NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1 (13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol 355.18 128558 BXGC0024102 3-Hydroxycyptotanshinone C19H20O4 XOUFSOCKCOJUNS-UHFFFAOYSA-N CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCC(C2(C)C)O InChI=1S/C19H20O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,9,13,20H,5,7-8H2,1-3H3 7-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 312.14 101493015 BXGC0024103 Naphtho(2,1-a)naphthacene C26H16 AFVMDRFUJONSCM-UHFFFAOYSA-N c1ccc2c(c1)cc1c(c2)cc2c(c1)ccc1c2ccc2c1cccc2 InChI=1S/C26H16/c1-2-7-19-14-22-16-26-20(15-21(22)13-18(19)6-1)10-12-24-23-8-4-3-5-17(23)9-11-25(24)26/h1-16H 328.13 123039 BXGC0024104 (-)-Fragransin A2 C20H24O5 GMXMKSFJQLFOSO-IIBDXVJDSA-N COc1cc(ccc1O)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m1/s1 4-[(2R,3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 344.16 16069561 CHEMBL3609610 BXGC0024105 n.a C17H22O3 YYGOPZCCRBWMBK-YQQAZPJKSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1=C)Cc1c(C2)occ1C)C InChI=1S/C17H22O3/c1-10-9-19-16-8-17(4)6-5-15(20-12(3)18)11(2)14(17)7-13(10)16/h9,14-15H,2,5-8H2,1,3-4H3/t14-,15-,17+/m0/s1 274.16 BXGC0024106 formosanin C C51H82O20 OZIHYFWYFUSXIS-YWLRULTRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h 1014.54 92131287 BXGC0024107 1alpha,6beta-diacetoxy-2 alpha,9beta-dibenzoyloxy-15-isobutanoyloxy-beta-dihydroagarofuran C38H46O11 BLOHSDHMGDNCOV-UDJQVXKASA-N CC(CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C)C InChI=1S/C38H46O11/c1-22(2)18-31(41)44-21-37-30(48-35(43)27-16-12-9-13-17-27)20-28-32(45-24(4)39)38(37,49-36(28,6)7)23(3)19-29(33(37)46-25(5)40)47-34(42)26-14-10-8-11-15-26/h8-17,22-23,28-30,32-33H,18-21H2,1-7H3/t23-,28-,29+,30+,32-,33+,37-,38-/m1/s1 678.3 11600035 CHEMBL509571 BXGC0024108 8-Fernene C30H50 FQCKEVJQPWDRQG-CXJLZJCISA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h20-21,24-25H,9-19H2,1-8H3/t21-,24+,25-,27-,28-,29-,30+/m1/s1 (3R,3aR,5aS,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysene 410.39 12311007 BXGC0024109 panaxacol C17H26O3 VNLATJUGAZKQEH-IAGOWNOFSA-N CCCCCCC[C@H]([C@@H](CC#CC#CC(=O)CC)O)O InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3/t16-,17-/m1/s1 (9R,10R)-9,10-dihydroxyheptadeca-4,6-diyn-3-one 278.19 129429 BXGC0024110 3'-Hydroxyalpinumisoflavone 4'-methyl ether C21H18O6 XEOFUBPZBRENSE-UHFFFAOYSA-N COc1ccc(cc1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C InChI=1S/C21H18O6/c1-21(2)7-6-12-16(27-21)9-17-18(19(12)23)20(24)13(10-26-17)11-4-5-15(25-3)14(22)8-11/h4-10,22-23H,1-3H3 5-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 366.11 44257309 CHEMBL549827 BXGC0024111 n.a C17H26O11 YTZSBJLNMIQROD-AQMGMDFYSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)O[C@@H](C3)O)C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10-,11+,12-,13+,14-,16-,17+/m0/s1 406.15 BXGC0024112 1-(3,4,5-Trimethoxyphenyl)-1,2,3-propanetriol C12H18O6 OGXMEGPAYOEFDT-UHFFFAOYSA-N OCC(C(c1cc(OC)c(c(c1)OC)OC)O)O InChI=1S/C12H18O6/c1-16-9-4-7(11(15)8(14)6-13)5-10(17-2)12(9)18-3/h4-5,8,11,13-15H,6H2,1-3H3 1-(3,4,5-trimethoxyphenyl)propane-1,2,3-triol 258.11 74033649 BXGC0024113 N-methylcarbamate C2H5NO2 UFEJKYYYVXYMMS-UHFFFAOYSA-M [O-]C(=O)NC InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/p-1 N-methylcarbamate 74.02 21584661 BXGC0024114 n.a C28H44O4 YOPSRXYGWNFWSU-CDHOFQEASA-N O=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)OC InChI=1S/C28H44O4/c1-25(2)22-10-9-21-20(26(22,3)14-13-23(25)30)12-16-27(4)19(11-15-28(21,27)5)18(8-7-17-29)24(31)32-6/h17-19,22-23,30H,7-16H2,1-6H3/t18-,19-,22-,23+,26+,27-,28+/m0/s1 444.32 BXGC0024115 (2E)-3-ethylpenta-2,4-dien-1-ol C7H12O SALZUZSIQDLWMV-ALCCZGGFSA-N OC/C=C(/C=C)\CC InChI=1S/C7H12O/c1-3-7(4-2)5-6-8/h3,5,8H,1,4,6H2,2H3/b7-5- (2E)-3-ethylpenta-2,4-dien-1-ol 112.09 5364723 BXGC0024116 Eupteleasaponin VII C53H82O22 ICYDXDXQYVVJDU-VLTQNJHZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3[C@@H]3O[C@@H]3[C@]34[C@@]2(C)CC[C@@]2([C@H]4CC(=C)CC2)C(=O)O3)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@ InChI=1S/C53H82O22/c1-20-9-14-52-16-15-51(8)50(7)13-10-25-48(4,5)27(11-12-49(25,6)41(50)40-42(71-40)53(51,26(52)17-20)75-47(52)65)70-46-39(74-44-35(63)32(60)29(57)22(3)67-44)38(73-45-36(64)33(61)30(58)23(18-54)68-45)37(24(19-55)69-46)72-43-34(62)31(59)28( 1070.53 101720863 BXGC0024117 Gummiferin C31H46O18S2.2K FPJGZZYAZUKPAD-HLOSWHPPSA-L OC[C@H]1O[C@@H](O[C@@H]2CC(C(=O)[O-])(C(=O)[O-])[C@@H]3[C@](C2)(C)[C@@H]2CC[C@H]4C[C@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C.[K+].[K+] InChI=1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41 768.2 118855618 BXGC0024118 Clethroidoside C C53H86O21 SAYPHAZZCBWZNW-TZXNXWDXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O InChI=1S/C53H86O21/c1-23-32(57)36(61)39(64)43(68-23)74-42-38(63)34(59)25(20-55)70-46(42)71-26-21-66-45(41(35(26)60)73-44-40(65)37(62)33(58)24(19-54)69-44)72-31-11-12-49(6)27(48(31,4)5)9-13-50(7)28(49)10-14-53-29-17-47(2,3)15-16-52(29,22-67-53)30(56)18-51( 1058.57 56597930 CHEMBL1927848 BXGC0024119 Nodulisporin E C21H20O4 AMBHNTRZMVWXPD-DOMZBBRYSA-N COc1cccc2c1c(O)c(cc2)[C@@H]1C[C@@H](C)Oc2c1c(O)ccc2 InChI=1S/C21H20O4/c1-12-11-15(20-16(22)6-4-8-18(20)25-12)14-10-9-13-5-3-7-17(24-2)19(13)21(14)23/h3-10,12,15,22-23H,11H2,1-2H3/t12-,15+/m1/s1 (2R,4S)-4-(1-hydroxy-8-methoxynaphthalen-2-yl)-2-methyl-3,4-dihydro-2H-chromen-5-ol 336.14 42604934 BXGC0024120 3,5-Octadien-2-ol C8H14O RQQKJGCMOJSSOV-YTXTXJHMSA-N CC/C=C/C=C/C(O)C InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h4-9H,3H2,1-2H3/b5-4+,7-6+ (3E,5E)-octa-3,5-dien-2-ol 126.1 5364580 BXGC0024121 Sanggenol E C35H44O7 ACDWEIMFJUNXIU-XIAQVTQDSA-N CC(=CCc1cc(c(c(c1O)C/C=C(/CCC=C(C)C)\C)O)[C@H]1Oc2c(CC=C(C)C)c(O)cc(c2C(=O)[C@@H]1O)O)C InChI=1S/C35H44O7/c1-19(2)9-8-10-22(7)13-16-25-30(38)23(14-11-20(3)4)17-26(31(25)39)35-33(41)32(40)29-28(37)18-27(36)24(34(29)42-35)15-12-21(5)6/h9,11-13,17-18,33,35-39,41H,8,10,14-16H2,1-7H3/b22-13+/t33-,35+/m0/s1 (2R,3R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 576.31 15233696 BXGC0024122 [8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate C20H24O8 FZALQGCQQJLGKE-UHFFFAOYSA-N COC(=O)C(=C)C1C(OC(=O)C(=C)CO)CC2(C(C1O)C(=C)C(=O)OC2)C=C InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3 [8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate 392.15 3493164 BXGC0024123 cis-Khellactone C14H14O5 HKXQUNNSKMWIKJ-AAEUAGOBSA-N O=c1ccc2c(o1)c1c(cc2)OC([C@H]([C@H]1O)O)(C)C InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13-/m0/s1 (9S,10S)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one 262.08 11097348 CHEMBL479674 BXGC0024124 n.a C21H38O2 PJNOTBMYNJXRIV-GHPQSQKNSA-N CCCCCCCCCCCCCCCC/C=C/C=C/C(=O)O InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h17-20H,2-16H2,1H3,(H,22,23)/b18-17+,20-19+ (2E,4E)-henicosa-2,4-dienoic acid 322.29 21158985 BXGC0024125 Methyl hesperidin C29H36O15 GUMSHIGGVOJLBP-UHFFFAOYSA-N COc1ccc(cc1OC)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 624.21 4613731 BXGC0024126 behenate C22H44O2 UKMSUNONTOPOIO-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1 docosanoate 339.33 5460660 BXGC0024127 isobutoxy-hexamethoxy-dimethyl-[?] C28H40O7 VLURTMXFQXKLON-WOGXIUBCSA-N COc1cc2[C@H](OCC(C)C)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c(c(c3)OC)OC InChI=1S/C28H40O7/c1-15(2)14-35-24-17(4)16(3)11-18-12-20(29-5)25(31-7)27(33-9)22(18)23-19(24)13-21(30-6)26(32-8)28(23)34-10/h12-13,15-17,24H,11,14H2,1-10H3/t16-,17-,24+/m0/s1 488.28 71726170 CHEMBL2386333 BXGC0024128 6-Oxopristimerol C30H40O5 QHONUEZGTQYXKH-NLVUKCNFSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC(=O)c4c3cc(O)c(c4C)O)[C@]1(CC2)C)C)C InChI=1S/C30H40O5/c1-17-23-18(14-20(32)24(17)33)28(4)11-13-30(6)22-16-27(3,25(34)35-7)9-8-26(22,2)10-12-29(30,5)21(28)15-19(23)31/h14-15,22,32-33H,8-13,16H2,1-7H3/t22-,26-,27-,28+,29-,30+/m1/s1 methyl (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate 480.29 11754914 CHEMBL254102 BXGC0024129 ginsenoside C-O C47H80O17 ZTQSADJAYQOCDD-FDDSVCGKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7 916.54 21672569 BXGC0024130 n.a C15H12O7 RSWKNNROTUMDID-GFCCVEGCSA-N Oc1ccc(cc1O)[C@H]1CC(=O)c2c(O1)c(O)c(cc2O)O InChI=1S/C15H12O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-4,12,16-18,20-21H,5H2/t12-/m1/s1 304.06 BXGC0024131 hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol C31H44O3 RYOORYDDTFATPC-UHFFFAOYSA-N OCC#CC#CC#CC(CCCCCCCCC=CCCCCCCCCC=CC(C#C)O)O InChI=1S/C31H44O3/c1-2-30(33)26-22-18-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-27-31(34)28-24-20-17-21-25-29-32/h1,4,6,22,26,30-34H,3,5,7-16,18-19,23,27,29H2 hentriaconta-17,27-dien-2,4,6,30-tetrayne-1,8,29-triol 464.33 5549 BXGC0024132 1H-Indol-5-Ol C8H7NO LMIQERWZRIFWNZ-UHFFFAOYSA-N Oc1ccc2c(c1)cc[nH]2 InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H 1H-indol-5-ol 133.05 16054 5H1 32212 CHEMBL404923 BXGC0024133 digallate C14H10O9 COVFEVWNJUOYRL-UHFFFAOYSA-M O=C(c1cc([O-])c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1 4-(5-carboxy-2,3-dihydroxyphenoxy)carbonyl-2,6-dihydroxyphenolate 321.02 54711004 BXGC0024134 n.a C20H24O4 BNJWIAKPZPKUQY-DBVUQKKJSA-N O=C1C=C2C(=CC3=C(CC2)[C@@]2(C)CCC[C@]([C@H]2CC3)(C)C(=O)O)O1 InChI=1S/C20H24O4/c1-19-8-3-9-20(2,18(22)23)16(19)7-5-12-10-15-13(4-6-14(12)19)11-17(21)24-15/h10-11,16H,3-9H2,1-2H3,(H,22,23)/t16-,19+,20-/m0/s1 328.17 BXGC0024135 chebulagic acid C41H30O27 HGJXAVROWQLCTP-JGPATRSISA-N OC(=O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(c(c4c4c(C(=O)OC2C(OC(=O)c2c5C1[C@H](O)C(=O)Oc5c(c(c2)O)O)C(O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30- 954.1 102004756 BXGC0024136 n.a C20H28O7 NJLPUPGLCFTKPE-NVQLDWBNSA-N C/C=C(/C(=O)O[C@@H]1C/C(=C/[C@@H](O)[C@@H]([C@@]2([C@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)O2)C)O)/C)\C InChI=1S/C20H28O7/c1-6-10(3)18(23)25-13-8-9(2)7-12(21)16(22)20(5)17(27-20)15-14(13)11(4)19(24)26-15/h6-7,11-17,21-22H,8H2,1-5H3/b9-7+,10-6+/t11-,12+,13+,14+,15-,16-,17-,20+/m0/s1 380.18 BXGC0024137 Ialibinone D C22H30O4 DKJCHNIBHLUBRY-GEGSLOLFSA-N CCC(C(=O)C1=C(O)[C@]2(C(=O)C3(C1=O)C[C@@H](C([C@@H]3C2)(C)C)C(=C)C)C)C InChI=1S/C22H30O4/c1-8-12(4)16(23)15-17(24)21(7)10-14-20(5,6)13(11(2)3)9-22(14,18(15)25)19(21)26/h12-14,24H,2,8-10H2,1,3-7H3/t12?,13-,14+,21+,22?/m1/s1 358.21 10473588 BXGC0024138 Foliasalacioside C C24H40O11 DSLCYTQZSJRSJD-QYRTZOEFSA-N C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC1=C(C)CCC(=O)C1(C)C InChI=1S/C24H40O11/c1-11-5-8-16(26)24(3,4)13(11)7-6-12(2)34-23-21(31)19(29)18(28)15(35-23)10-33-22-20(30)17(27)14(25)9-32-22/h12,14-15,17-23,25,27-31H,5-10H2,1-4H3/t12-,14+,15-,17+,18-,19+,20-,21-,22+,23-/m1/s1 2,2,4-trimethyl-3-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-3-en-1-one 504.26 101450245 BXGC0024139 Osthol hydrate C15H18O4 FYGJNTORCNKCGZ-UHFFFAOYSA-N COc1ccc2c(c1CCC(O)(C)C)oc(=O)cc2 InChI=1S/C15H18O4/c1-15(2,17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-7,17H,8-9H2,1-3H3 8-(3-hydroxy-3-methylbutyl)-7-methoxychromen-2-one 262.12 10659145 CHEMBL299099 BXGC0024140 n.a C15H26 FEPFBYIDQQERDD-KWCYVHTRSA-N C[C@@H]1CCCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H26/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11,13-14H,2,5-10H2,1,3-4H3/t11-,13+,14-/m1/s1 206.2 BXGC0024141 Hydrocortisone C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 362.21 5754 DB00741 HCY 13775 CHEMBL389621 BXGC0024142 Nothosmyrnol C11H14O2 SKWTXGMULLCOGN-SNAWJCMRSA-N C/C=C/c1ccc(cc1OC)OC InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)8-11(9)13-3/h4-8H,1-3H3/b5-4+ 2,4-dimethoxy-1-[(E)-prop-1-enyl]benzene 178.1 5314067 BXGC0024143 2-endo-hydroxy-1,8-cineole C10H18O2 YVCUGZBVCHODNB-XKSSXDPKSA-N O[C@@H]1C[C@@H]2CC[C@]1(C)OC2(C)C InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1 (1S,4S,5R)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol 170.13 76322366 CHEMBL2229602 BXGC0024144 16-Oxoalisol A C30H48O6 CUDQRGCYJUHPER-KXVAGGRESA-N O[C@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O6/c1-16(13-19(32)25(35)27(4,5)36)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32,35-36H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1 (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione 504.35 9983614 BXGC0024145 edgeworthin C18H10O7 IBZKIELXVOINHR-UHFFFAOYSA-N O=c1ccc2c(o1)cc(cc2)Oc1cc2cc(O)c(cc2oc1=O)O InChI=1S/C18H10O7/c19-12-5-10-6-16(18(22)25-15(10)8-13(12)20)23-11-3-1-9-2-4-17(21)24-14(9)7-11/h1-8,19-20H 6,7-dihydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one 338.04 5491526 50269808 CHEMBL462972 BXGC0024146 n.a C15H24O2 LWOKOFIEKUJQMC-JEELVDDXSA-N O[C@H]1CC(C)(C)/C=C/CC(=C)[C@@H](CCC1=C)O InChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)10-14(17)12(2)7-8-13(11)16/h5,9,13-14,16-17H,1-2,6-8,10H2,3-4H3/b9-5+/t13-,14+/m1/s1 236.18 BXGC0024147 n.a C30H48O2 WQGJXPXTLGQILL-OLNWTXKYSA-N O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)/C InChI=1S/C30H48O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,18,21-25,32H,7,9-17,19H2,1-6H3/b20-8+/t21-,22-,23-,24-,25+,27-,28+,29-,30+/m1/s1 440.37 BXGC0024148 n.a C27H40O2 YEQBGJNMHDZXRG-NMTUBSNHSA-N C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@]2([C@@H](C1)[C@H]1CC=C3[C@]([C@H]1CC2)(C)CCC=C3)C InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1 396.3 BXGC0024149 Blestrin B C30H26O6 VAKBXAFILRMUCN-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCc1c2ccc(c1)Oc1c(O)cc(c2c1CCc1c2ccc(c1)O)OC InChI=1S/C30H26O6/c1-34-21-13-18-4-3-17-12-20(7-10-22(17)28(18)25(32)14-21)36-30-24-8-5-16-11-19(31)6-9-23(16)29(24)27(35-2)15-26(30)33/h6-7,9-15,31-33H,3-5,8H2,1-2H3 1-[(5-hydroxy-7-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 482.17 14583572 BXGC0024150 2-[(2S,8abeta)-4aalpha,8-Dimethyl-5alpha,8alpha-epoxydecalin-2beta-yl]-2-propanol C15H26O2 NEAFXVXDYNEEDN-PRSHDEELSA-N CC([C@H]1CC[C@@]2([C@@H](C1)[C@]1(C)CC[C@H]2O1)C)(O)C InChI=1S/C15H26O2/c1-13(2,16)10-5-7-14(3)11(9-10)15(4)8-6-12(14)17-15/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m0/s1 238.19 57404491 BXGC0024151 schizandrin C C22H24O6 HTBWBWWADZJXID-UHFFFAOYSA-N COc1c2c(CC(C)C(Cc3c2c(OC)c2c(c3)OCO2)C)cc2c1OCO2 InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3 384.16 119112 BXGC0024152 n.a C24H36O9 OZPXOBZBSQIJRM-JMPUJIDWSA-N O[C@H]1[C@@H](OC(=O)C(=C(C)C)C)[C@H](OC(=O)C(=C(C)C)C)[C@H]([C@@H]([C@@H]1O)OC(=O)C(=C(C)C)C)O InChI=1S/C24H36O9/c1-10(2)13(7)22(28)31-19-16(25)17(26)20(32-23(29)14(8)11(3)4)21(18(19)27)33-24(30)15(9)12(5)6/h16-21,25-27H,1-9H3/t16-,17-,18+,19-,20-,21-/m1/s1 468.24 BXGC0024153 2,5-Dimethoxy-4-[3-(3-hydroxyphenyl)propyl]phenol C17H20O4 VVEFKXGAJMRBHV-UHFFFAOYSA-N COc1cc(O)c(cc1CCCc1cccc(c1)O)OC InChI=1S/C17H20O4/c1-20-16-11-15(19)17(21-2)10-13(16)7-3-5-12-6-4-8-14(18)9-12/h4,6,8-11,18-19H,3,5,7H2,1-2H3 4-[3-(3-hydroxyphenyl)propyl]-2,5-dimethoxyphenol 288.14 11323684 CHEMBL468240 BXGC0024154 n.a C9H19NO KYEKSZMDGACCQD-IUCAKERBSA-N C[C@@H](C[C@]1(C)CCCN1C)O InChI=1S/C9H19NO/c1-8(11)7-9(2)5-4-6-10(9)3/h8,11H,4-7H2,1-3H3/t8-,9-/m0/s1 157.15 BXGC0024155 vanicoside A C51H50O21 RNXDQKHOEWIRNH-FBMBONOOSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@@]3(COC(=O)/C=C/c4ccc(cc4)O)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(cc3)O)O)COC(=O)/C=C/c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)C)ccc1O InChI=1S/C51H50O21/c1-29(52)68-48-47(63)45(61)39(26-65-42(58)23-13-33-9-20-37(56)38(25-33)64-2)69-50(48)72-51(28-67-43(59)22-11-31-5-16-35(54)17-6-31)49(70-44(60)24-12-32-7-18-36(55)19-8-32)46(62)40(71-51)27-66-41(57)21-10-30-3-14-34(53)15-4-30/h3-25,39-4 [(2R,3R,4S,5R)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methy 998.28 6449878 BXGC0024156 5,7,2'-trihydroxy-3,6,8,4',5'-pentamethoxyflavone C20H20O10 GABPPIKPVIRAPL-UHFFFAOYSA-N COc1cc(c(cc1OC)O)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C20H20O10/c1-25-10-6-8(9(21)7-11(10)26-2)16-19(28-4)14(23)12-13(22)18(27-3)15(24)20(29-5)17(12)30-16/h6-7,21-22,24H,1-5H3 5,7-dihydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,8-trimethoxychromen-4-one 420.11 5487077 BXGC0024157 Pterosin T C14H18O4 WOVQRZQIOSEMHW-UHFFFAOYSA-N OCCc1c(CO)cc2c(c1C)C(=O)C(C2O)C InChI=1S/C14H18O4/c1-7-10(3-4-15)9(6-16)5-11-12(7)14(18)8(2)13(11)17/h5,8,13,15-17H,3-4,6H2,1-2H3 3-hydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one 250.12 608840 BXGC0024158 n.a C38H58O10 TWSDPYIVNRLSIQ-ANRMJACDSA-N COC(=O)C1=C[C@H](O)[C@H]([C@@H](O1)O[C@H]1[C@@H](O)C[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)OC)C)C)O InChI=1S/C38H58O10/c1-33(2)13-15-38(32(44)46-8)16-14-36(5)21(22(38)18-33)9-10-27-34(3)19-24(41)29(35(4,20-39)26(34)11-12-37(27,36)6)48-31-28(42)23(40)17-25(47-31)30(43)45-7/h9,17,22-24,26-29,31,39-42H,10-16,18-20H2,1-8H3/t22-,23-,24-,26+,27+,28+,29-,31-,3 674.4 BXGC0024159 Neosalvianen C21H21NO2 XIEAHUZPQQITDN-UHFFFAOYSA-N Cc1oc2c(n1)c1c(C)coc1c1c2c2CCCC(c2cc1)(C)C InChI=1S/C21H21NO2/c1-11-10-23-19-14-7-8-15-13(6-5-9-21(15,3)4)17(14)20-18(16(11)19)22-12(2)24-20/h7-8,10H,5-6,9H2,1-4H3 319.16 11472648 CHEMBL520209 BXGC0024160 n.a C30H28O8 AKTBFFHJRRKAMX-NRFANRHFSA-N O=C1C[C@H](Oc2c1c(O)c1c(c2Cc2c(O)c(C)c(c(c2O)C(=O)C)O)OC(C=C1)(C)C)c1ccccc1 InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-28-17(10-11-30(3,4)38-28)26(35)23-20(32)13-21(37-29(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3/t21-/m0/s1 516.18 BXGC0024161 (?)-Longianone C7H6O4 VVAVPMFPYRLMED-ZETCQYMHSA-N O=C1OC[C@]2(C1)OC=CC2=O InChI=1S/C7H6O4/c8-5-1-2-11-7(5)3-6(9)10-4-7/h1-2H,3-4H2/t7-/m0/s1 (5S)-1,7-dioxaspiro[4.4]non-2-ene-4,8-dione 154.03 639435 BXGC0024162 n.a C36H34O17 JUIIUJBWZYKSEP-DXNKJTEVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H]3c4c(O)cc(cc4O[C@@]2(Oc2c3c3O[C@@H]([C@@H](Cc3c(c2)O)O)c2ccc(c(c2)O)O)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C36H34O17/c37-11-25-29(46)30(47)31(48)35(49-25)51-34-28-26-21(44)7-14(38)8-23(26)52-36(34,13-2-4-17(40)20(43)6-13)53-24-10-18(41)15-9-22(45)32(50-33(15)27(24)28)12-1-3-16(39)19(42)5-12/h1-8,10,22,25,28-32,34-35,37-48H,9,11H2/t22-,25-,28+,29+,30+, 738.18 118731401 CHEMBL3409095 BXGC0024163 Ledane C15H26 UIDUJXXQMGYOIN-PRSXHHODSA-N C[C@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@H]2C InChI=1S/C15H26/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14+/m0/s1 (1aR,4S,4aR,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene 206.2 102239850 BXGC0024164 Vaccaroside C C60H96O30 SHDCOAGAKQAHTD-QDZUSAFCSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)C(=O)O[C@@H]2O[C@H](CO InChI=1S/C60H96O30/c1-55(2)13-15-60(16-14-57(4)23(24(60)17-55)7-8-30-56(3)11-10-32(65)59(6,31(56)9-12-58(30,57)5)53(79)89-50-44(77)40(73)35(68)27(20-63)84-50)54(80)90-51-45(78)46(87-48-42(75)38(71)33(66)25(18-61)82-48)37(70)29(86-51)22-81-52-47(41(74)36(6 8a-O-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 1296.6 102317031 BXGC0024165 Oxytrofalcatin B C15H11NO3 LOSQQHAJDMRYQO-UHFFFAOYSA-N Oc1ccc(cc1)C(=O)n1cc(c2c1cccc2)O InChI=1S/C15H11NO3/c17-11-7-5-10(6-8-11)15(19)16-9-14(18)12-3-1-2-4-13(12)16/h1-9,17-18H (3-hydroxyindol-1-yl)-(4-hydroxyphenyl)methanone 253.07 46850031 BXGC0024166 n.a C30H54O4 RPXWHPSUIQJXSQ-BQPSNPIRSA-N O[C@@H](C(O)(C)C)CC[C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C InChI=1S/C30H54O4/c1-25(2)21-10-9-20-19(27(21,5)15-13-23(25)31)11-16-29(7)22(12-17-28(20,29)6)30(8,34)18-14-24(32)26(3,4)33/h19-24,31-34H,9-18H2,1-8H3/t19-,20+,21-,22-,23+,24+,27+,28-,29+,30-/m0/s1 478.4 BXGC0024167 Jionoside A1 C36H48O20 UAPZTGRENZINFN-MWGUSTPRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-3-6-18(38)20(40)11-17)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-4-7-19(39)21(12-16)49-2/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 800.27 11972384 BXGC0024168 Macluraxanthone B C23H24O6 QFYDCUMYVXSZFJ-UHFFFAOYSA-N C=CC(c1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O)(C)C InChI=1S/C23H24O6/c1-6-23(4,5)18-20(27)12(8-7-11(2)3)22-17(21(18)28)19(26)13-9-14(24)15(25)10-16(13)29-22/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)xanthen-9-one 396.16 5353737 50175012 CHEMBL370126 BXGC0024169 schizolaenone A C30H36O5 NALIGSFHPZUJQO-KIAIXJHNSA-N C/C(=C\Cc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)/CCC=C(C)C InChI=1S/C30H36O5/c1-18(2)7-6-8-20(5)10-11-21-15-22(12-14-24(21)31)27-17-26(33)29-28(35-27)16-25(32)23(30(29)34)13-9-19(3)4/h7,9-10,12,14-16,27,31-32,34H,6,8,11,13,17H2,1-5H3/b20-10+/t27-/m0/s1 476.26 11420157 CHEMBL516931 BXGC0024170 desacetylcinobufagin C24H32O5 IXZHDDUFQVXHIL-UOAIQHMYSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C InChI=1S/C24H32O5/c1-22-9-7-15(25)11-14(22)4-5-17-16(22)8-10-23(2)19(13-3-6-18(26)28-12-13)20(27)21-24(17,23)29-21/h3,6,12,14-17,19-21,25,27H,4-5,7-11H2,1-2H3/t14-,15+,16+,17-,19+,20-,21-,22+,23-,24-/m1/s1 400.22 11877495 CHEMBL465893 BXGC0024171 METHYL LINOLEATE C19H34O2 PKIXXJPMNDDDOS-MVQNEBOGSA-N CCCC/C=C/CC/C=C/CCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7,10-11H,3-5,8-9,12-18H2,1-2H3/b7-6+,11-10+ methyl (9E,13E)-octadeca-9,13-dienoate 294.26 5319705 BXGC0024172 Eupteleasaponin X C42H66O14 FCMBHJYOOLTZKM-ZAMFQLPESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C42H66O14/c1-20-27(44)29(46)30(47)33(53-20)56-32-28(45)23(19-43)54-34(31(32)48)55-26-11-12-39(5)24(37(26,2)3)10-13-41(7)25(39)9-8-21-22-18-38(4,35(49)50)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,20,22-34,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t20- (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-di 794.45 101720866 BXGC0024173 n.a C25H26O5 SWGONUIXZUDUSG-FRKPEAEDSA-N C/C(=C\Cc1c(O)ccc2c1oc(cc2=O)c1ccc(c(c1)O)O)/CCC=C(C)C InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-9-18-20(26)12-10-19-22(28)14-24(30-25(18)19)17-8-11-21(27)23(29)13-17/h5,7-8,10-14,26-27,29H,4,6,9H2,1-3H3/b16-7+ 2-(3,4-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-4-one 406.18 16081691 BXGC0024174 n.a C26H34O11 KNFOHFRALRKTOJ-JJFAMHGWSA-N OC[C@@H]1[C@@H](CO[C@H]1c1ccc(c(c1)OC)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C26H34O11/c1-33-19-8-13(3-5-17(19)29)7-15-12-35-25(16(15)10-27)14-4-6-18(20(9-14)34-2)36-26-24(32)23(31)22(30)21(11-28)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3/t15-,16-,21+,22+,23-,24+,25+,26+/m1/s1 (2R,3S,4R,5R,6S)-2-[4-[(2R,3S,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 44429872 CHEMBL233296 BXGC0024175 n.a C13H21NO3 HQARVRYBUBTANR-VVSRBRMASA-N OC[C@@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12-/m0/s1 239.15 BXGC0024176 n.a C10H12O4 VTSHCKFPQXOAPJ-UHFFFAOYSA-N COc1c(C(=O)C)c(O)cc(c1O)C InChI=1S/C10H12O4/c1-5-4-7(12)8(6(2)11)10(14-3)9(5)13/h4,12-13H,1-3H3 1-(3,6-dihydroxy-2-methoxy-4-methylphenyl)ethanone 196.07 86251457 BXGC0024177 orthosphenic acid C30H48O5 JPAXVSRGFJVPEU-XCIUXINDSA-N O[C@@H]1C[C@@H]2[C@@]3([C@H]([C@@]1(O)OC3)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C InChI=1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22-,24-,25-,26-,27-,28+,29+,30-/m1/s1 488.35 20056194 50242237 CHEMBL515079 BXGC0024178 n.a C16H22O3 JUFDIKOOORFASQ-JGLCCLGMSA-N CO[C@H]1C[C@@H](C)CC(=O)c2c(C/C(=C/1)/C)occ2C InChI=1S/C16H22O3/c1-10-5-13(18-4)6-11(2)8-15-16(14(17)7-10)12(3)9-19-15/h6,9-10,13H,5,7-8H2,1-4H3/b11-6+/t10-,13+/m1/s1 262.16 BXGC0024179 2-Aminononadecane C19H41N CRTBHHWJNLQHEB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(N)C InChI=1S/C19H41N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h19H,3-18,20H2,1-2H3 nonadecan-2-amine 283.32 141647 BXGC0024180 Sakuraresinol C24H32O9 UDNVBKBWANAIGZ-GCJKJVERSA-N OCCCc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1cc(OC)c(c(c1)OC)OC(CO)CO InChI=1S/C24H32O9/c1-29-19-8-14(5-4-6-25)7-17-18(13-28)22(33-23(17)19)15-9-20(30-2)24(21(10-15)31-3)32-16(11-26)12-27/h7-10,16,18,22,25-28H,4-6,11-13H2,1-3H3/t18-,22+/m1/s1 2-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol 464.2 71591634 BXGC0024181 8-octadecenoic acid C18H34O2 WRIDQFICGBMAFQ-ZHACJKMWSA-N CCCCCCCCC/C=C/CCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h10-11H,2-9,12-17H2,1H3,(H,19,20)/b11-10+ (E)-octadec-8-enoic acid 282.26 5282758 BXGC0024182 trans-Dideoxyclovamide C18H17NO5 LEEDEKWKJVUWGA-YKXBDCQTSA-N Oc1ccc(cc1)/C=C/C(=N[C@H](C(=O)O)Cc1ccc(cc1)O)O InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10,16,20-21H,11H2,(H,19,22)(H,23,24)/b10-5+/t16-/m0/s1 (2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid 327.11 15825666 CHEMBL4129983 BXGC0024183 Lythrancine II C29H37NO6 PHZITYJHCYPBFZ-UHFFFAOYSA-N COc1ccc2cc1c1cc(ccc1OC)C1CC(O)C(C3N1C(CC(CC2)OC(=O)C)CCC3)O InChI=1S/C29H37NO6/c1-17(31)36-21-10-7-18-8-11-27(34-2)22(13-18)23-14-19(9-12-28(23)35-3)25-16-26(32)29(33)24-6-4-5-20(15-21)30(24)25/h8-9,11-14,20-21,24-26,29,32-33H,4-7,10,15-16H2,1-3H3 495.26 5319142 BXGC0024184 (R)-1-[5-[[(S)-3,3-Dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-methylbutane-2,3-diol C18H25NO3 HXYYXPJRHVMUQY-CVEARBPZSA-N O[C@@H](C(O)(C)C)Cc1c[nH]c2c1cc(cc2)C[C@@H]1OC1(C)C InChI=1S/C18H25NO3/c1-17(2,21)15(20)9-12-10-19-14-6-5-11(7-13(12)14)8-16-18(3,4)22-16/h5-7,10,15-16,19-21H,8-9H2,1-4H3/t15-,16+/m1/s1 (2R)-1-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-methylbutane-2,3-diol 303.18 10357624 BXGC0024185 Naringenin 7-O-(2'',6''-di-O-.alpha.-rhamnopyranosyl)-.beta.-glucopyranoside C33H42O18 BRDVWIOUHLWIGN-WWFYINPHSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C33H42O18/c1-11-22(37)25(40)28(43)31(46-11)45-10-20-24(39)27(42)30(51-32-29(44)26(41)23(38)12(2)47-32)33(50-20)48-15-7-16(35)21-17(36)9-18(49-19(21)8-15)13-3-5-14(34)6-4-13/h3-8,11-12,18,20,22-35,37-44H,9-10H2,1-2H3/t11-,12-,18-,20+,22-,23-,24+,2 (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 726.24 5278403 BXGC0024186 Physordinose D C28H52O12 APUQGTNFGFBPEX-ZRVLSRDKSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO InChI=1S/C28H52O12/c1-4-5-6-7-8-9-10-11-12-13-21(32)38-25-24(36-16-18(2)3)22(33)19(14-29)37-27(25)40-28(17-31)26(35)23(34)20(15-30)39-28/h18-20,22-27,29-31,33-35H,4-17H2,1-3H3/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1 [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate 580.35 46872117 CHEMBL1173479 BXGC0024187 Trillenoside C C37H54O16 MQZAFJLDPZJMKO-PSEFMIKJSA-N OC[C@H]1[C@H]2[C@@H](O[C@]31OC[C@@H]([C@H]([C@@H]3O)O)C)C(=O)C1=C2CC[C@H]2[C@H]1CC=C1[C@]2(C)[C@@H](C[C@@H](C1)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C37H54O16/c1-13-11-49-37(33(47)25(13)41)20(10-38)24-18-6-7-19-17(23(18)28(44)31(24)53-37)5-4-15-8-16(39)9-22(36(15,19)3)51-35-32(27(43)21(40)12-48-35)52-34-30(46)29(45)26(42)14(2)50-34/h4,13-14,16-17,19-22,24-27,29-35,38-43,45-47H,5-12H2,1-3H3/t1 754.34 101756007 BXGC0024188 isocurcumenol C15H22O2 DEBDFZGNZTYPMF-UHFFFAOYSA-N CC(=C1CC23OC1(O)CC(=C)C3CCC2C)C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3 234.16 5255901 BXGC0024189 n.a C16H26O2 FBUATBCHRJONKT-WBMJQRKESA-N OCC([C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)C1)C)(C)C InChI=1S/C16H26O2/c1-11-13-9-12(15(2,3)10-17)5-7-16(13,4)8-6-14(11)18/h12,17H,5-10H2,1-4H3/t12-,16+/m1/s1 250.19 BXGC0024190 NIMBOCINOL C26H32O4 BAMHPKTZTBFUOH-WWBRISJOSA-N O=C1C=C2[C@@]([C@@H]1c1ccoc1)(C)CC[C@H]1[C@@]2(C)[C@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C InChI=1S/C26H32O4/c1-23(2)18-13-21(29)26(5)17(24(18,3)10-7-20(23)28)6-9-25(4)19(26)12-16(27)22(25)15-8-11-30-14-15/h7-8,10-12,14,17-18,21-22,29H,6,9,13H2,1-5H3/t17-,18+,21-,22-,24-,25-,26-/m1/s1 (5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,16-dione 408.23 13875741 CHEMBL1774401 BXGC0024191 Caryachine C19H19NO4 SMMBTQGVTOTRAA-GJZGRUSLSA-N COc1cc2c(cc1O)C[C@@H]1N([C@H]2Cc2c1cc1c(c2)OCO1)C InChI=1S/C19H19NO4/c1-20-14-3-10-5-16(21)17(22-2)7-12(10)15(20)4-11-6-18-19(8-13(11)14)24-9-23-18/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m0/s1 325.13 11823545 CHEMBL4065754 BXGC0024192 ailanthinone C25H34O9 GCIFFNDSOLTCAI-UHFFFAOYSA-N CCC(C(=O)OC1C(=O)OC2C34C1C(C)C(O)C(C4C1(C(C2)C(=CC(=O)C1O)C)C)(OC3)O)C InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3 478.22 428489 CHEMBL1980182 BXGC0024193 n.a C17H18O7 KYKVYJIXFWNHTF-XHGKESRTSA-N CC(=O)O[C@@H]1c2occ(c2[C@@H]2OC(=O)[C@@]3([C@H]2O3)CC[C@@H]2[C@]1(C)O2)C InChI=1S/C17H18O7/c1-7-6-20-11-10(7)12-14-17(24-14,15(19)22-12)5-4-9-16(3,23-9)13(11)21-8(2)18/h6,9,12-14H,4-5H2,1-3H3/t9-,12+,13-,14+,16+,17+/m1/s1 334.11 BXGC0024194 (+)-(6aR,7R)-N-Butyrylnorushinsunine C21H21NO4 JBXQFCKOCHXWRI-WOJBJXKFSA-N CCCC(=O)N1CCc2c3[C@@H]1[C@H](O)c1ccccc1c3c1c(c2)OCO1 InChI=1S/C21H21NO4/c1-2-5-16(23)22-9-8-12-10-15-21(26-11-25-15)18-13-6-3-4-7-14(13)20(24)19(22)17(12)18/h3-4,6-7,10,19-20,24H,2,5,8-9,11H2,1H3/t19-,20-/m1/s1 351.15 52937891 BXGC0024195 Diosulpecin A C39H56O3 LUJLGKGMUFEQQU-YSAFWIGWSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H56O3/c1-25(2)28-17-20-36(5)23-24-38(7)29(34(28)36)14-15-31-37(6)21-19-32(35(3,4)30(37)18-22-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-13,16,28-32,34,40H,1,14-15,17-24H2,2-8H3/b16-11+/t28-,29+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1 [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 572.42 21582590 BXGC0024196 Echinocidin A C15H24O2 GYJKRLXBILQJJZ-DZGBDDFRSA-N OCC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(O)CC2)C)(C)C InChI=1S/C15H24O2/c1-13(2)7-10-6-11(9-16)15(17)5-4-14(15,3)12(10)8-13/h6,10,12,16-17H,4-5,7-9H2,1-3H3/t10-,12+,14-,15-/m1/s1 (2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2a-ol 236.18 11459022 BXGC0024197 2-amino-2-methyl-1,3-propandiol C4H11NO2 UXFQFBNBSPQBJW-UHFFFAOYSA-N OCC(CO)(N)C InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 2-amino-2-methylpropane-1,3-diol 105.08 1531 BXGC0024198 oleanderolide C30H48O4 CXELEGXSGVFEND-NVTHVPAHSA-N O[C@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@@]31OC(=O)[C@]1([C@H]3CC(C)(C)CC1)CC2)C)C)(C)C)O InChI=1S/C30H48O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33/h18-22,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,26-,27+,28-,29-,30+/m0/s1 472.36 11113483 CHEMBL498230 BXGC0024199 PRENYLAGARAMIDE B C49H68N8O10 FLMLQOUFYRJGJD-XANOLGTJSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)O)N=C(O)[C@H](CC(C)C)N=C([C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C1O)CC(=N)O)CCC2)O)Cc1ccc(cc1)OCC=C(C)C)O)C InChI=1S/C49H68N8O10/c1-7-30(6)42-47(64)54-38(27-41(50)59)49(66)56-21-8-10-39(56)45(62)52-36(25-32-14-18-34(19-15-32)67-23-20-28(2)3)44(61)51-35(24-29(4)5)43(60)53-37(26-31-12-16-33(58)17-13-31)48(65)57-22-9-11-40(57)46(63)55-42/h12-20,29-30,35-40,42,58H, 928.51 10629643 CHEMBL453406 BXGC0024200 Dammara-20,25-Dien-3Beta,24-Diol C30H50O2 WXSZYFSBLQQISH-CZSACIGHSA-N CC(=C)[C@H](CCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O InChI=1S/C30H50O2/c1-19(2)23(31)11-9-20(3)21-13-17-29(7)22(21)10-12-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-26,31-32H,1,3,9-18H2,2,4-8H3/t21-,22-,23+,24+,25-,26+,28+,29-,30-/m1/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(5S)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 442.38 14524502 CHEMBL491343 BXGC0024201 m-Ethylphenyl acetate C10H12O2 KAGKFSYVRVNAND-UHFFFAOYSA-N CCc1cccc(c1)OC(=O)C InChI=1S/C10H12O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h4-7H,3H2,1-2H3 (3-ethylphenyl) acetate 164.08 76462 CHEMBL499298 BXGC0024202 (1As,1Bs,3R,4S,5As,6As)-3-(1-Hydroxy-1-Methyl-Ethyl)-1A,5A-Dimethyl-Decahydro-Cyclopropa[A]Inden-4-Ol C15H26O2 QRDWGAFJTAQHKE-QIWTVSAUSA-N O[C@H]1C[C@]2(C)C[C@H]3[C@@]([C@H]2C[C@H]1C(O)(C)C)(C3)C InChI=1S/C15H26O2/c1-13(2,17)10-5-12-14(3,8-11(10)16)6-9-7-15(9,12)4/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12+,14+,15+/m1/s1 (1aS,1bS,3R,4S,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-1,1b,2,3,4,5,6,6a-octahydrocyclopropa[a]inden-4-ol 238.19 57396552 CHEMBL1956944 BXGC0024203 n.a C20H30O5 FTAJAXWRGBRFCV-YORKTUFCSA-N O=CC1=C[C@H](OO[C@H](C1)O)[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O5/c1-12-14(22)10-16-19(2,3)6-5-7-20(16,4)18(12)15-8-13(11-21)9-17(23)25-24-15/h8,11,14-18,22-23H,1,5-7,9-10H2,2-4H3/t14-,15-,16-,17+,18+,20-/m0/s1 350.21 BXGC0024204 methyl (E)-heptadec-10-en-8-ynoate C18H30O2 QSOXHGWBNRSJPE-CMDGGOBGSA-N CCCCCC/C=C/C#CCCCCCCC(=O)OC InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h8-9H,3-7,12-17H2,1-2H3/b9-8+ methyl (E)-heptadec-10-en-8-ynoate 278.22 5367407 BXGC0024205 n.a C22H36O3 ZSQKSEACUBGYHI-LCSZQOBJSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)C)\C InChI=1S/C22H36O3/c1-16(11-14-23)7-9-19-17(2)8-10-20-21(4,15-25-18(3)24)12-6-13-22(19,20)5/h11,19-20,23H,2,6-10,12-15H2,1,3-5H3/b16-11+/t19-,20-,21+,22+/m0/s1 348.27 BXGC0024206 acutumine C19H24ClNO6 FSXRARBVZZKCGJ-WPLONRSQSA-N COC1=CC(=O)[C@@]2([C@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CCN1C)CC(=O)C(=C3OC)OC InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15-,17+,18+,19+/m0/s1 397.13 11741544 CHEMBL391835 BXGC0024207 (E,R)-3,7-Dimethylocta-2,7-diene-1,6-diol C10H18O2 FRUCUVNBDSNCEC-OLKPEBQYSA-N C/C(=C\CO)/CC[C@H](C(=C)C)O InChI=1S/C10H18O2/c1-8(2)10(12)5-4-9(3)6-7-11/h6,10-12H,1,4-5,7H2,2-3H3/b9-6+/t10-/m1/s1 (2E,6R)-3,7-dimethylocta-2,7-diene-1,6-diol 170.13 11229042 BXGC0024208 3-(3,4-Dimethoxyphenyl)-7-Methoxychromen-4-One C18H16O5 UKWLNMIPRJLYGH-UHFFFAOYSA-N COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC InChI=1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3 3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one 312.1 628528 CHEMBL273891 BXGC0024209 3-Decen-2-ol C10H20O HZRSDQXGMJFUKO-CMDGGOBGSA-N CCCCCC/C=C/C(O)C InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h8-11H,3-7H2,1-2H3/b9-8+ (E)-dec-3-en-2-ol 156.15 5365770 BXGC0024210 2-Hydroxy-3-methoxy-6,21-dioxo-24,29-dinorfriedela-1(10),2,4,7-tetraene-23-oic acid C29H36O6 YFACGTSGIRUGSE-HVTWXBLKSA-N COc1c(O)cc2c(c1C(=O)O)C(=O)C=C1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@H](C)C(=O)C1)C)C InChI=1S/C29H36O6/c1-15-11-20-26(2,14-19(15)32)7-9-29(5)21-13-17(30)22-16(27(21,3)8-10-28(20,29)4)12-18(31)24(35-6)23(22)25(33)34/h12-13,15,20,31H,7-11,14H2,1-6H3,(H,33,34)/t15-,20-,26+,27+,28+,29-/m1/s1 (6aS,6bS,8aS,11R,12aR,14aR)-2-hydroxy-3-methoxy-6a,6b,8a,11,14a-pentamethyl-5,10-dioxo-7,8,9,11,12,12a,13,14-octahydropicene-4-carboxylic acid 480.25 50907763 CHEMBL1651339 BXGC0024211 n.a C25H32O7 DLHQNTDXVXYMRV-ZDUSSCGKSA-N CC[C@@H](C(=O)c1c(O)c(Cc2c(=O)oc(c(c2O)C)CC)c(c(c1O)CC=C(C)C)O)C InChI=1S/C25H32O7/c1-7-13(5)20(26)19-23(29)15(10-9-12(3)4)22(28)16(24(19)30)11-17-21(27)14(6)18(8-2)32-25(17)31/h9,13,27-30H,7-8,10-11H2,1-6H3/t13-/m0/s1 444.21 118723639 CHEMBL3359528 BXGC0024212 Sinomendine C20H19NO4 LQGMCNYUEUTNAW-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1)c1ccc(c(c1C3(C)O)OC)OC InChI=1S/C20H19NO4/c1-20(22)17-13(5-6-15(24-3)18(17)25-4)14-10-12(23-2)9-11-7-8-21-19(20)16(11)14/h5-10,22H,1-4H3 337.13 11759516 BXGC0024213 3,3-dichloroacrylic acid C3H2Cl2O2 HYODZVPUCNBWNY-UHFFFAOYSA-N ClC(=CC(=O)O)Cl InChI=1S/C3H2Cl2O2/c4-2(5)1-3(6)7/h1H,(H,6,7) 3,3-dichloroprop-2-enoic acid 139.94 15272 BXGC0024214 Aromoline C37H40N2O6 HGNHIFJNOKGSKI-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1OC)OC)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 608.29 442333 CHEMBL509999 BXGC0024215 n.a C20H24N2 OLNBWIWIJSAFFR-SZVBFZGTSA-N C=C1C=C[C@@H]2C[C@H]1[C@@H](Cc1c[nH]c3c1cccc3)NC2(C)C InChI=1S/C20H24N2/c1-13-8-9-15-11-17(13)19(22-20(15,2)3)10-14-12-21-18-7-5-4-6-16(14)18/h4-9,12,15,17,19,21-22H,1,10-11H2,2-3H3/t15-,17-,19-/m1/s1 292.19 BXGC0024216 Ginsenoside Re C48H82O18 PWAOOJDMFUQOKB-QVPADXGFSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)C([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H](C([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13S,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1 946.55 73149 BXGC0024217 Schisandrin B C23H28O6 RTZKSTLPRTWFEV-UHFFFAOYSA-N COc1cc2CC(C)C(C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 400.19 108130 50341711 CHEMBL479488 BXGC0024218 4'-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-2',3,3',4-tetrahydroxychalcone C27H32O16 RSIUIFIIPQHJPT-QVYSISSRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(c(c3O)O)C(=O)/C=C/c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O16/c28-8-16-20(34)22(36)24(38)26(42-16)40-9-17-21(35)23(37)25(39)27(43-17)41-15-6-3-11(18(32)19(15)33)12(29)4-1-10-2-5-13(30)14(31)7-10/h1-7,16-17,20-28,30-39H,8-9H2/b4-1+/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one 612.17 14213552 BXGC0024219 n.a C42H67N11O12S2 MAOSLUBGVKVOCE-CPPCOKNQSA-N CC[C@H]([C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=NCC(=N)O)O)[C@H](CC)C)O)CS)O)CO)O)CCC(=N)O)O)N=C([C@@H](N=C([C@H](CS)N)O)Cc1ccc(cc1)O)O)C InChI=1S/C42H67N11O12S2/c1-5-21(3)33(40(63)46-17-32(45)57)52-39(62)30-8-7-15-53(30)42(65)29(20-67)50-38(61)28(18-54)49-36(59)26(13-14-31(44)56)47-41(64)34(22(4)6-2)51-37(60)27(48-35(58)25(43)19-66)16-23-9-11-24(55)12-10-23/h9-12,21-22,25-30,33-34,54-55,66 981.44 BXGC0024220 dipsacus saponin C C64H104O30 DZWAZSYNHVCJRX-CZMUHZJFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3(C(C2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)53(85-25)89-32-23-84-56(90-35-12-13-60(5)33(61(35,6)24-67)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7)50(93-54-46(79)42(75)37(70)26(2)86-54)48(32)91-57-51(94-55-47(80)43(76)39(72) (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis[[(2S,3R,4R,5R,6S)-3,4 1352.66 3083455 BXGC0024221 Amyl isobutyrate C9H18O2 UYGGIIOLYXRSQY-UHFFFAOYSA-N CCCCCOC(=O)C(C)C InChI=1S/C9H18O2/c1-4-5-6-7-11-9(10)8(2)3/h8H,4-7H2,1-3H3 pentyl 2-methylpropanoate 158.13 75554 BXGC0024222 Sibiricinone E C21H34O5 NZPBUNQOXRUEEE-JQYWCJBQSA-N CO[C@H]1OC[C@@]2(C1)CC[C@@]1(O2)[C@H](C)C(=O)[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)O InChI=1S/C21H34O5/c1-13-15(22)16(23)17-18(2,3)7-6-8-19(17,4)21(13)10-9-20(26-21)11-14(24-5)25-12-20/h13-14,16-17,23H,6-12H2,1-5H3/t13-,14+,16-,17+,19+,20+,21-/m1/s1 366.24 21578059 BXGC0024223 n.a C27H26O10 JSOJADDRNFFUCP-CXBVJKJKSA-N OC[C@H]1O[C@H](Oc2ccccc2COC(=O)c2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 InChI=1S/C27H26O10/c28-14-21-22(30)23(31)24(37-25(32)16-8-2-1-3-9-16)27(36-21)35-20-13-7-4-10-17(20)15-34-26(33)18-11-5-6-12-19(18)29/h1-13,21-24,27-31H,14-15H2/t21-,22-,23+,24-,27+/m1/s1 510.15 BXGC0024224 Tetramethoxycurcumin C23H24O6 HMJSBVCDPKODEX-NXZHAISVSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)OC)ccc1OC InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/b9-5+,10-6+ (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione 396.16 9952605 CHEMBL261295 BXGC0024225 n.a C15H20O4 FVJAKCWZKUQZHO-ZLCVWYCYSA-N CC(=O)C[C@@H](C1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C)O InChI=1S/C15H20O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8,12-14,17H,3,5-7H2,1-2H3/t8-,12+,13-,14+/m0/s1 264.14 BXGC0024226 Pachycarin B C20H16O6 YQGZXCKIZNYZAH-UHFFFAOYSA-N COc1cccc(c1c1oc2c(c(=O)c1OC)ccc1c2cco1)OC InChI=1S/C20H16O6/c1-22-14-5-4-6-15(23-2)16(14)19-20(24-3)17(21)12-7-8-13-11(9-10-25-13)18(12)26-19/h4-10H,1-3H3 2-(2,6-dimethoxyphenyl)-3-methoxyfuro[2,3-h]chromen-4-one 352.09 5320356 BXGC0024227 n.a C24H28O12 OOJDRJGYSVVAML-QETVYBRXSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC[C@@H](C3=O)c2ccc(c(c2OC)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O12/c1-31-14-5-4-11(22(32-2)23(14)33-3)12-9-34-15-7-10(6-13(26)17(15)18(12)27)35-24-21(30)20(29)19(28)16(8-25)36-24/h4-7,12,16,19-21,24-26,28-30H,8-9H2,1-3H3/t12-,16-,19-,20+,21-,24-/m1/s1 508.16 BXGC0024228 Cystine C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)N InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid 240.02 67678 DB00138 CHEMBL590540 BXGC0024229 isocubebin C20H20O6 DQAKTWJMKAIIDV-AVYPCKFXSA-N O[C@H]([C@H]1COC[C@@H]1Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c21-20(13-2-4-17-19(7-13)26-11-24-17)15-9-22-8-14(15)5-12-1-3-16-18(6-12)25-10-23-16/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20-/m0/s1 (R)-1,3-benzodioxol-5-yl-[(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol 356.13 45481962 CHEMBL578223 BXGC0024230 (+)-Pelletierine C8H15NO JEIZLWNUBXHADF-QMMMGPOBSA-N CC(=O)C[C@@H]1CCCCN1 InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/t8-/m0/s1 1-[(2S)-piperidin-2-yl]propan-2-one 141.12 10313185 BXGC0024231 n.a C25H26O7 ILEJZSIVWGEINV-LJQANCHMSA-N CCOC(=C)C[C@@H](c1c(O)cc(c(c1C)c1cc(OC)cc(=O)o1)O)c1ccc(cc1)O InChI=1S/C25H26O7/c1-5-31-14(2)10-19(16-6-8-17(26)9-7-16)24-15(3)25(21(28)13-20(24)27)22-11-18(30-4)12-23(29)32-22/h6-9,11-13,19,26-28H,2,5,10H2,1,3-4H3/t19-/m1/s1 6-[3-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)but-3-enyl]-4,6-dihydroxy-2-methylphenyl]-4-methoxypyran-2-one 438.17 44407788 CHEMBL202694 BXGC0024232 n.a C21H22O11 JQZDZILIUFZADN-VJXVFPJBSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)C(=O)CCc1c(O2)cc(O)c(c1)O InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)8(23)2-1-7-3-9(24)10(25)4-12(7)31-13/h3-5,14,17,19-22,24-30H,1-2,6H2/t14-,17-,19+,20-,21+/m1/s1 450.12 BXGC0024233 dehydrocrenatidine C15H14N2O2 LDWBTKDUAXOZRB-UHFFFAOYSA-N COc1cccc2c1[nH]c1c2c(OC)cnc1C=C InChI=1S/C15H14N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h4-8,17H,1H2,2-3H3 1-ethenyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole 254.11 5318875 CHEMBL3400675 BXGC0024234 stigmastanol C29H52O LGJMUZUPVCAVPU-XRMRLTDLSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCC(C2)O)C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23?,24+,25-,26+,27+,28+,29-/m1/s1 (8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 416.4 20849398 CHEMBL305498 BXGC0024235 Eupalinilide G C20H24O8 FGUYAMCTGOJAHQ-GQEGKNDZSA-N OC/C=C(/C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H]([C@H]2O)O1)C)\C InChI=1S/C20H24O8/c1-8(4-5-21)17(23)26-10-6-20(7-25-20)12-13(19(3)16(28-19)14(12)22)15-11(10)9(2)18(24)27-15/h4,10-16,21-22H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1 392.15 11474825 BXGC0024236 n.a C20H26O6 OECLENDLQGNWET-KPSYTXEYSA-N O=C1[C@@H]2OC(=O)[C@]3([C@@H]2[C@@]([C@]([C@H]1C)(O)CCc1cocc1)(C)CC[C@H]3O)C InChI=1S/C20H26O6/c1-11-14(22)15-16-18(2,7-5-13(21)19(16,3)17(23)26-15)20(11,24)8-4-12-6-9-25-10-12/h6,9-11,13,15-16,21,24H,4-5,7-8H2,1-3H3/t11-,13+,15-,16-,18+,19+,20-/m0/s1 362.17 BXGC0024237 (4aS)-5beta-Vinyl-6alpha-[3-O-[2-hydroxy-3-(beta-D-glucopyranosyloxy)benzoyl]-6-O-acetyl-beta-D-glucopyranosyloxy]-4,4aalpha,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one C31H38O18 FQQYPXQSDFVHJX-XDLLGCQKSA-N OC[C@H]1O[C@@H](Oc2cccc(c2O)C(=O)O[C@H]2[C@H](O)[C@@H](COC(=O)C)O[C@H]([C@@H]2O)O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H38O18/c1-3-13-14-7-8-42-27(40)16(14)10-44-29(13)49-31-25(39)26(22(36)19(47-31)11-43-12(2)33)48-28(41)15-5-4-6-17(20(15)34)45-30-24(38)23(37)21(35)18(9-32)46-30/h3-6,10,13-14,18-19,21-26,29-32,34-39H,1,7-9,11H2,2H3/t13-,14+,18-,19-,21-,22-,23+ [(2R,3R,4S,5R,6S)-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxyoxan-4-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 698.21 102580781 BXGC0024238 n.a C24H42O3 XJDMUOHWHWKALY-HSZRJFAPSA-N CCCCCCCCCCCCCCCCC[C@H](C1=CC(=C)OC1=O)OC InChI=1S/C24H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26-3)22-20-21(2)27-24(22)25/h20,23H,2,4-19H2,1,3H3/t23-/m1/s1 378.31 BXGC0024239 Deethylsalvonitin C20H24O3 ACUFRNMZLVESRV-HNAYVOBHSA-N CC(=C[C@@H]1Oc2c(O)c(cc3c2c([C@@H]1O)c(C)cc3)C(C)C)C InChI=1S/C20H24O3/c1-10(2)8-15-19(22)16-12(5)6-7-13-9-14(11(3)4)18(21)20(23-15)17(13)16/h6-9,11,15,19,21-22H,1-5H3/t15-,19+/m0/s1 312.17 10710255 BXGC0024240 2-Ethyl-1,3-dimethylcyclopent-2-enecarboxylic acid C10H16O2 CDURUZDMQAUUOA-UHFFFAOYSA-N CCC1=C(C)CCC1(C)C(=O)O InChI=1S/C10H16O2/c1-4-8-7(2)5-6-10(8,3)9(11)12/h4-6H2,1-3H3,(H,11,12) 2-ethyl-1,3-dimethylcyclopent-2-ene-1-carboxylic acid 168.12 579266 BXGC0024241 Germanicol C30H50O QMUXVPRGNJLGRT-YHXFWVCCSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20?,22?,23?,24-,27+,28-,29+,30+/m0/s1 (3S,6aR,6bR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-ol 426.39 11611623 BXGC0024242 Microtropioside E C32H54O13 YQAFRMVSHDKVGY-WYLLUEDOSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@](O[C@@]2(C)C=C)(C)CC[C@H]2[C@@]3(C)CC[C@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H54O13/c1-7-31(5)20(44-28-26(40)24(38)22(36)16(14-34)42-28)12-18-30(4)10-9-19(29(2,3)17(30)8-11-32(18,6)45-31)43-27-25(39)23(37)21(35)15(13-33)41-27/h7,15-28,33-40H,1,8-14H2,2-6H3/t15-,16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27+,28+,30-,31 (2R,3R,4S,5S,6R)-2-[[(2S,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 646.36 101506969 BXGC0024243 2-Nonadecanone C19H38O IEDKVDCIEARIIU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)C InChI=1S/C19H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20/h3-18H2,1-2H3 nonadecan-2-one 282.29 69423 BXGC0024244 3-dodecene-1-yne C12H20 VQZGBGFNRFCWOH-FNORWQNLSA-N CCCCCCCC/C=C/C#C InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h1,5,7H,4,6,8-12H2,2H3/b7-5+ (E)-dodec-3-en-1-yne 164.16 5367346 BXGC0024245 4-[(6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl]Phenol C19H23NO3 ZBKFZIUKXTWQTP-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN(C2Cc1ccc(cc1)O)C InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol 313.17 98348 CHEMBL451722 BXGC0024246 Geranylacetone C13H22O HNZUNIKWNYHEJJ-UHFFFAOYSA-N CC(=CCCC(=O)C)CCC=C(C)C InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3 6,10-dimethylundeca-5,9-dien-2-one 194.17 19633 CHEMBL3184326 BXGC0024247 Eucommioside C15H26O9 VYACBHCRZHLZIT-UUQQTNGRSA-N OC[C@H]1O[C@@H](OCC[C@H]2[C@H](O)CC(=C2CO)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H26O9/c16-4-7-3-10(19)8(9(7)5-17)1-2-23-15-14(22)13(21)12(20)11(6-18)24-15/h8,10-22H,1-6H2/t8-,10-,11-,12-,13+,14-,15-/m1/s1 (2R,3R,4S,5S,6R)-2-[2-[(1R,5R)-5-hydroxy-2,3-bis(hydroxymethyl)cyclopent-2-en-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 350.16 6325166 BXGC0024248 Perivine C20H22N2O3 NKTORRNHKYVXSU-LOUXQQQHSA-N COC(=O)C1[C@H]2NC/C(=C/C)/[C@@H]1CC(=O)c1c(C2)c2ccccc2[nH]1 InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18?/m0/s1 338.16 54607011 BXGC0024249 deoxydihydroxanthoangelol H C21H24O4 IEHRHIGNMFNUPW-UHFFFAOYSA-N COc1ccc(c2c1CCC(O2)(C)C)C(=O)CCc1ccc(cc1)O InChI=1S/C21H24O4/c1-21(2)13-12-17-19(24-3)11-9-16(20(17)25-21)18(23)10-6-14-4-7-15(22)8-5-14/h4-5,7-9,11,22H,6,10,12-13H2,1-3H3 3-(4-hydroxyphenyl)-1-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)propan-1-one 340.17 11588137 CHEMBL453501 BXGC0024250 n.a C30H50O2 ZEGUWBQDYDXBNS-BXWZPAGUSA-N O[C@@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@]1(C)CC[C@]1([C@@H]2CC(C)(C)C[C@@H]1O)C)C)C InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28+,29+,30-/m1/s1 442.38 BXGC0024251 cyperusol C C15H26O2 LGKGTMWCBFNQHP-KJWHEZOQSA-N CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CC[C@H]2O)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15-/m1/s1 (1R,4R,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol 238.19 11230158 CHEMBL465340 BXGC0024252 VELATUMOLIDE C15H20O4 LMDDBANVFKFESY-PCVQNBPASA-N O=C1OCC(=C1[C@@H]1OC(=O)[C@H]2[C@@]1(C)[C@@H](C)CCC2)C InChI=1S/C15H20O4/c1-8-7-18-14(17)11(8)12-15(3)9(2)5-4-6-10(15)13(16)19-12/h9-10,12H,4-7H2,1-3H3/t9-,10-,12-,15+/m0/s1 (3R,3aR,4S,7aR)-3a,4-dimethyl-3-(3-methyl-5-oxo-2H-furan-4-yl)-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one 264.14 53466547 CHEMBL1813461 BXGC0024253 n.a C17H20O6 SCNNIVKGPABBOM-ZDUSSCGKSA-N COc1cc(ccc1O)C[C@@H](c1cc(OC)c(c(c1)OC)O)O InChI=1S/C17H20O6/c1-21-14-7-10(4-5-12(14)18)6-13(19)11-8-15(22-2)17(20)16(9-11)23-3/h4-5,7-9,13,18-20H,6H2,1-3H3/t13-/m0/s1 320.13 BXGC0024254 (-)-Clusin C22H26O7 SOCNBZCAGNYAED-OKFXBHNASA-N COc1cc(C[C@H]2C(O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3/t15-,16+,22?/m0/s1 (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol 402.17 44575398 50259867 CHEMBL479701 BXGC0024255 n.a C22H22O13 ACXKZFDCISQHGW-GUOJVKGFSA-N OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2O)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O13/c1-32-21-17(29)13-10(33-20(21)7-2-3-8(24)9(25)4-7)5-11(14(26)16(13)28)34-22-19(31)18(30)15(27)12(6-23)35-22/h2-5,12,15,18-19,22-28,30-31H,6H2,1H3/t12-,15-,18+,19-,22-/m1/s1 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 494.11 21599446 BXGC0024256 (8S,10R,11S,13S,14S,17S)-11-Hydroxy-17-(2-Hydroxyacetyl)-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-One C21H30O4 OMFXVFTZEKFJBZ-KRGAXNBZSA-N OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)C1[C@H]2CCC2=CC(=O)CC[C@]12C InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19?,20-,21-/m0/s1 (8S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 346.21 16758819 CHEMBL1513569 BXGC0024257 n.a C9H14O3 QJCCWFCDQUIYBS-APPZFPTMSA-N OC[C@]1(O)OCC[C@@H]2C1=CCC2 InChI=1S/C9H14O3/c10-6-9(11)8-3-1-2-7(8)4-5-12-9/h3,7,10-11H,1-2,4-6H2/t7-,9+/m1/s1 170.09 BXGC0024258 Capsianoside L C76H124O34 HVICCZDYLXXFEY-IKQRWIGMSA-N OC/C(=C\CC[C@](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C=C)C)/CC/C=C(/C[C@H](/C=C(/C(=O)O[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)O)OC/C(=C\CC/C(=C/CC/C(=C/CC[C@](O[C@@H]2O[C@H](CO)[C@H]([C@ InChI=1S/C76H124O34/c1-12-75(10,109-73-62(94)57(89)53(85)47(33-79)103-73)28-18-26-44(31-77)25-16-22-39(5)29-45(81)30-41(7)68(97)106-66-51(83)43(9)101-72(64(66)96)107-65-49(36-99-69-60(92)55(87)50(82)42(8)100-69)105-70(63(95)59(65)91)98-35-40(6)23-15-21-37 [(2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydrox 1580.8 101417391 BXGC0024259 (2S,3R,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol C28H38O13 PQQRNPDHSJDAGV-OWOXCGBSSA-N OC[C@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19-,20-,23-,25+,26-,28-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1S,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 582.23 56671846 50349822 CHEMBL1813181 BXGC0024260 n.a C45H74O10 QUZHZFAQJATMCA-CVELTQQQSA-N CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCC=CCC=CCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/t38-,39-,42 [(2S)-2-octadeca-9,12,15-trienoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadeca-9,12,15-trienoate 774.53 91551905 BXGC0024261 Adenosine Phosphate C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 347.06 6083 DB00131 AMP 18137 CHEMBL752 BXGC0024262 Annotine C16H21NO3 AAZRLGLWPJJDGC-UHFFFAOYSA-N O=C1OC2CC3C1(C)CC14C2CCCN4CC=CC31O InChI=1S/C16H21NO3/c1-14-9-15-10-4-2-6-17(15)7-3-5-16(15,19)12(14)8-11(10)20-13(14)18/h3,5,10-12,19H,2,4,6-9H2,1H3 275.15 535360 BXGC0024263 n.a C30H48O YJVXDRHQRLHFGY-PTXBVUTMSA-N O=C[C@]12CC[C@@H]([C@H]([C@@H]2C2=CC[C@@H]3[C@@]([C@]2(CC1)C)(C)CC[C@H]1[C@]3(C)CCCC1(C)C)C)C InChI=1S/C30H48O/c1-20-11-16-30(19-31)18-17-28(6)22(25(30)21(20)2)9-10-24-27(5)14-8-13-26(3,4)23(27)12-15-29(24,28)7/h9,19-21,23-25H,8,10-18H2,1-7H3/t20-,21+,23+,24-,25+,27-,28-,29+,30-/m0/s1 424.37 BXGC0024264 Ergosterol C28H44O DNVPQKQSNYMLRS-APGDWVJJSA-N O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 396.34 444679 ERG 50378884 CHEMBL1232562 BXGC0024265 dicadalenol C30H36O3 DDVIVMMKNAZNJE-FXBCZQQTSA-N CC([C@@H]1C[C@H]2Oc3c(C)cc4c(c3C[C@]2(c2c1cc(C)c(c2)O)O)c(C)ccc4C(C)C)C InChI=1S/C30H36O3/c1-15(2)20-9-8-17(5)28-23(20)11-19(7)29-24(28)14-30(32)25-13-26(31)18(6)10-22(25)21(16(3)4)12-27(30)33-29/h8-11,13,15-16,21,27,31-32H,12,14H2,1-7H3/t21-,27+,30+/m0/s1 444.27 10252903 CHEMBL518495 BXGC0024266 gamma1-Solamarine C39H63NO11 NCIZYLQHZNMNLA-XZGLRFAASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3C(C)C3(O4)CCC(CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(45)30(43)27(17-41)49-36)50-35-33(46)31(44)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18?,19?,20-,22-,23?,24?,25?,26 721.44 24893523 BXGC0024267 Apocynol A C13H20O3 NSPUEQDFCJBNBF-DMKSKQPMSA-N OCC1=CC(=O)CC([C@H]1/C=C/[C@H](O)C)(C)C InChI=1S/C13H20O3/c1-9(15)4-5-12-10(8-14)6-11(16)7-13(12,2)3/h4-6,9,12,14-15H,7-8H2,1-3H3/b5-4+/t9-,12+/m1/s1 (4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one 224.14 11053300 CHEMBL2407705 BXGC0024268 27-Deoxyactein C37H56O10 GCMGJWLOGKSUGX-ZFNRBNMMSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC3(OC1C2)OCC1(C3O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21?,22+,23+,24+,25-,26+,27+,28-,29+,3 660.39 101081787 BXGC0024269 Matrine C15H24N2O ZSBXGIUJOOQZMP-RMRHIDDWSA-N O=C1CCC[C@H]2N1C[C@@H]1CCCN3[C@H]1[C@H]2CCC3 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13+,15+/m0/s1 248.19 11881817 BXGC0024270 Longikaurin E C22H30O6 VLCMAXYGZMNIMT-HFMLIDFKSA-N CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]14CCCC([C@H]4[C@@H]([C@]3(OC1)O)O)(C)C)C(=O)C2=C InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21+,22-/m1/s1 390.2 56673383 CHEMBL1802177 BXGC0024271 (-)-(R)-13Aalpha-7-O-Desmethyltylophorine C23H25NO4 ODPLWLKKGHQYFQ-CYBMUJFWSA-N COc1cc2c(cc1OC)c1C[C@H]3CCCN3Cc1c1c2cc(OC)c(c1)O InChI=1S/C23H25NO4/c1-26-21-9-16-15(8-20(21)25)19-12-24-6-4-5-13(24)7-14(19)17-10-22(27-2)23(28-3)11-18(16)17/h8-11,13,25H,4-7,12H2,1-3H3/t13-/m1/s1 (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol 379.18 10022621 CHEMBL484050 BXGC0024272 n.a C20H32O2 OAWYUCSBLMUTFD-VSGPBSHMSA-N C/C/1=C\CC[C@@]2(C)O[C@@H]2CC/C(=C/C=C(\CC1)/C(O)(C)C)/C InChI=1S/C20H32O2/c1-15-7-6-14-20(5)18(22-20)13-10-16(2)9-12-17(11-8-15)19(3,4)21/h7,9,12,18,21H,6,8,10-11,13-14H2,1-5H3/b15-7+,16-9+,17-12+/t18-,20-/m1/s1 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propan-2-ol 304.24 23247586 BXGC0024273 n.a C48H74O19 AHBVZAPKRFWKDX-SNFFFJTNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=C[C@H]([C@@H]6[C@]5(C)CC[C@@H]5[C@@]6(C)CCC(=O)C5(C)C)O)[C@H]4CC(C(=O)C3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H74O19/c1-20-29(53)31(55)34(58)40(63-20)66-37-24(18-49)64-39(36(60)33(37)57)62-19-25-30(54)32(56)35(59)41(65-25)67-42(61)48-14-13-46(7)21(22(48)16-43(2,3)28(52)17-48)15-23(50)38-45(6)11-10-27(51)44(4,5)26(45)9-12-47(38,46)8/h15,20,22-26,29-41, 954.48 BXGC0024274 1-(2-hydroxy-6-methoxyphenyl)-9-(4-hydroxyphenyl)-1-nonanone C22H28O4 RIAGDOZDWVDTRR-UHFFFAOYSA-N COc1cccc(c1C(=O)CCCCCCCCc1ccc(cc1)O)O InChI=1S/C22H28O4/c1-26-21-12-8-11-20(25)22(21)19(24)10-7-5-3-2-4-6-9-17-13-15-18(23)16-14-17/h8,11-16,23,25H,2-7,9-10H2,1H3 1-(2-hydroxy-6-methoxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one 356.2 13965861 CHEMBL491789 BXGC0024275 Paeonol C9H10O3 UILPJVPSNHJFIK-UHFFFAOYSA-N COc1ccc(c(c1)O)C(=O)C InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 1-(2-hydroxy-4-methoxyphenyl)ethanone 166.06 11092 50310718 CHEMBL1079227 BXGC0024276 salvianolic acid B C36H30O16 SNKFFCBZYFGCQN-PDVBOLEISA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@@H](C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)[C@@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31 (2R)-2-[(E)-3-[(2R,3R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 11629084 CHEMBL3747259 BXGC0024277 Iriflophenone 3-C-(2'',6''-di-O-galloyl)glucoside C33H28O18 KSLXEOVMWLSIDW-QGJGNJNTSA-N Oc1ccc(cc1)C(=O)c1c(O)cc(c(c1O)[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)O InChI=1S/C33H28O18/c34-14-3-1-11(2-4-14)24(41)22-15(35)9-16(36)23(28(22)45)30-31(51-33(48)13-7-19(39)26(43)20(40)8-13)29(46)27(44)21(50-30)10-49-32(47)12-5-17(37)25(42)18(38)6-12/h1-9,21,27,29-31,34-40,42-46H,10H2/t21-,27-,29+,30+,31-/m1/s1 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 712.13 102082135 BXGC0024278 Q27138293 C22H34O3 UVAWBGLQQAGQHW-SKMPXITJSA-N CC(=O)O[C@H]1C[C@@H]([C@H]2[C@@]1(C)C[C@@H]1O[C@@]1(C)CC/C=C(/CC2)\C)C(=C)C InChI=1S/C22H34O3/c1-14(2)17-12-19(24-16(4)23)21(5)13-20-22(6,25-20)11-7-8-15(3)9-10-18(17)21/h8,17-20H,1,7,9-13H2,2-6H3/b15-8+/t17-,18+,19+,20+,21-,22+/m1/s1 346.25 51040054 CHEMBL1689079 BXGC0024279 Isogambogenin C38H46O7 KYPSMUUXSFJTAR-ZSZGXTAGSA-N O=C/C(=C/CC12OC(C3[C@]42Oc2c(CC=C(C)C)c(O)c(c(c2C(=O)C4=C[C@@H](C1=O)C3)O)C/C=C(/CCC=C(C)C)\C)(C)C)/C InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3/b23-13+,24-16+/t25-,29?,37?,38-/m1/s1 614.32 102004810 BXGC0024280 n.a C24H28N2O6 MSSNAZSJDGAHLN-RZWRTUBPSA-N COC(=O)N1c2c(OC)cccc2[C@]23[C@@]1(CC[C@]14[C@@H]3N(C[C@@H]2C(=O)C4)CCC1)C(=O)OC InChI=1S/C24H28N2O6/c1-30-17-7-4-6-14-18(17)26(21(29)32-3)23(20(28)31-2)10-9-22-8-5-11-25-13-15(16(27)12-22)24(14,23)19(22)25/h4,6-7,15,19H,5,8-13H2,1-3H3/t15-,19+,22-,23-,24+/m1/s1 440.19 BXGC0024281 3,7-Dihydroxy-5,4'-dimethoxyflavone C17H14O6 SHSYFAIQGXUITD-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)OC InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)17-16(20)15(19)14-12(22-2)7-10(18)8-13(14)23-17/h3-8,18,20H,1-2H3 3,7-dihydroxy-5-methoxy-2-(4-methoxyphenyl)chromen-4-one 314.08 44259527 BXGC0024282 Vitedoamine A C20H17NO5 QVAJYPUWQBUWLN-UHFFFAOYSA-N COc1cc2cc3C(=NCc3c(c2cc1O)c1ccc(c(c1)OC)O)O InChI=1S/C20H17NO5/c1-25-17-6-10(3-4-15(17)22)19-12-8-16(23)18(26-2)7-11(12)5-13-14(19)9-21-20(13)24/h3-8,22-23H,9H2,1-2H3,(H,21,24) 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1,2-dihydrobenzo[f]isoindol-3-one 351.11 11348702 CHEMBL487008 BXGC0024283 n.a C30H50O NGFFRJBGMSPDMS-DOHMROJQSA-N CC1=CC[C@]2([C@@H]([C@H]1C)[C@H]1CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30+/m0/s1 426.39 BXGC0024284 n.a C32H56O2 DEQAVSIRSXMHPJ-JGDQQYQGSA-N CC([C@@]1(C)CC[C@](O1)(C)[C@@]1(C)CC[C@@]2([C@@H]1CC[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C32H56O2/c1-21(2)31(9)19-20-32(10,34-31)30(8)18-17-29(7)24(30)12-11-23-27(5)15-14-25(33)26(3,4)22(27)13-16-28(23,29)6/h21-25,33H,11-20H2,1-10H3/t22-,23-,24-,25-,27-,28+,29+,30-,31+,32+/m0/s1 472.43 BXGC0024285 astraisoflavanin C23H28O10 ABIQOWLHYABFIJ-IMVNFGOTSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H](C3)c2ccc(c(c2OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O10/c1-29-15-6-5-14(22(30-2)19(15)26)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)18(25)17(9-24)33-23/h3-6,8,12,17-18,20-21,23-28H,7,9-10H2,1-2H3/t12-,17-,18-,20+,21-,23-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 464.17 131420 BXGC0024286 n.a C68H110O37 UHWSVOMBTVDTPD-MQTSOLQSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@](O4)(O)CCC(=C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([ InChI=1S/C68H110O37/c1-23(20-91-59-49(84)45(80)41(76)33(16-69)96-59)8-13-68(90)24(2)38-32(105-68)15-30-28-7-6-26-14-27(9-11-66(26,4)29(28)10-12-67(30,38)5)95-65-58(104-62-51(86)44(79)39(74)25(3)94-62)53(88)55(36(19-72)99-65)102-64-54(89)57(43(78)35(18-71) 1518.67 BXGC0024287 n.a C21H38O9 VGXNFZRPOVNSBV-RPXYRDNKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2[C@](C)(O)CC[C@@H]3O)C)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16-,17+,18+,20-,21-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2R,4aS,5S,8R,8aR)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 434.25 20055913 BXGC0024288 4alpha,14alpha-dimethyl-24-methylene-cholest-7,9(11)-dien-3beta-ol C30H48O MQQBTSOGCQNWAX-VSADUBDNSA-N CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C30H48O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h12,14,19,21-24,27,31H,3,9-11,13,15-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1 (3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol 424.37 5283649 CHEMBL520429 BXGC0024289 n.a C21H32O5 ZNNJYKFHWZLLTN-AYZQKUJSSA-N COC[C@@H]1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)OC[C@@]13CCCC([C@H]1CO)(C)C InChI=1S/C21H32O5/c1-19(2)7-4-8-20(16(19)10-22)12-26-18(24)21-9-13(5-6-15(20)21)14(11-25-3)17(21)23/h13-16,22H,4-12H2,1-3H3/t13-,14-,15+,16-,20-,21+/m1/s1 364.22 49870970 BXGC0024290 Zhepeiresinol C14H16O6 AUXYOVQIZNPKSO-RVBZMBCESA-N COc1cc(cc(c1O)OC)[C@@H]1OC[C@H]2[C@@H]1COC2=O InChI=1S/C14H16O6/c1-17-10-3-7(4-11(18-2)12(10)15)13-8-5-20-14(16)9(8)6-19-13/h3-4,8-9,13,15H,5-6H2,1-2H3/t8-,9-,13-/m0/s1 (3R,3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one 280.09 10850329 BXGC0024291 Kayaflavone C33H24O10 RROKRDUARFDCDH-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)OC)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C33H24O10/c1-39-19-7-4-16(5-8-19)26-14-23(37)32-24(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-25(20)40-2)27-13-22(36)31-21(35)11-18(34)12-29(31)42-27/h4-15,34-35,38H,1-3H3 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 580.14 9894522 CHEMBL453479 BXGC0024292 2alpha-Acetoxystictane-3beta,22alpha-diol C32H54O4 QZWMMIGRNYLXMG-NHVHLFFGSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC([C@@H]1O)(C)C)C InChI=1S/C32H54O4/c1-19(33)36-21-18-30(7)22(28(4,5)26(21)35)13-15-32(9)24(30)11-10-23-29(6)17-16-27(2,3)25(34)20(29)12-14-31(23,32)8/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22+,23+,24+,25-,26+,29-,30+,31+,32+/m1/s1 [(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3,9-dihydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-2-yl] acetate 502.4 21574575 BXGC0024293 2'-episimulanoquinoline C37H34N2O7 NUVWARFQHKLGOS-NGXVIIRPSA-N COc1ccc2c(c1OC)[C@@H](C[C@@]1(C)C=Cc3c(O1)c1cccc(c1n(c3=O)C)OC)N(c1c2ccc2c1cc1c(c2)OCO1)C InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3/t26-,37-/m1/s1 (2S)-2-[[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]methyl]-7-methoxy-2,6-dimethylpyrano[3,2-c]quinolin-5-one 618.24 102236946 BXGC0024294 candidin C47H71NO17 IBRQTOKMQLIMRF-KACBBQTFSA-N O=C1CC[C@@H](O)[C@H](O)C[C@@]2(O)O[C@@H](C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C[C@@H](C1)O)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)[C@@H]([C@H](C2)O)C(=O)O InChI=1S/C47H71NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-30,32-38,40-44,46,50-54,56-58, (1S,3R,4E,6E,8E,10E,12E,14E,16E,18S,19R,20R,21S,25R,27S,32R,33R,35S,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-19,25,27,32,33,35,37-heptahydroxy-18,20,21-trimethyl-23,29-dioxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10, 921.47 24836139 BXGC0024295 n.a C29H44O6 RMENLPCGRPPGAV-RMCSFTSASA-N CC(CC[C@@H]([C@@]([C@@H]1CC[C@H]2[C@]1(C)CC[C@H]1C2=CC(=O)C2=C[C@@H]([C@H](C[C@]12C)OC(=O)C)O)(O)C)O)C InChI=1S/C29H44O6/c1-16(2)7-10-26(33)29(6,34)25-9-8-19-18-13-22(31)21-14-23(32)24(35-17(3)30)15-28(21,5)20(18)11-12-27(19,25)4/h13-14,16,19-20,23-26,32-34H,7-12,15H2,1-6H3/t19-,20+,23+,24+,25-,26+,27+,28-,29-/m1/s1 488.31 BXGC0024296 n.a C30H38O8 HZUKVQHPHZPOEM-JZFGBUPPSA-N COc1cc(/C=C/COC(=O)CC(C)C)cc2c1O[C@H]([C@H]2COC(=O)CC(C)C)c1ccc(c(c1)OC)O InChI=1S/C30H38O8/c1-18(2)12-27(32)36-11-7-8-20-14-22-23(17-37-28(33)13-19(3)4)29(38-30(22)26(15-20)35-6)21-9-10-24(31)25(16-21)34-5/h7-10,14-16,18-19,23,29,31H,11-13,17H2,1-6H3/b8-7+/t23-,29-/m0/s1 526.26 BXGC0024297 2,6-Dimethoxy-5-hydroxy-7-phenyl-1H-phenalen-1-one C21H16O4 YJXUQVXIGCQNNW-UHFFFAOYSA-N COC1=Cc2cc(O)c(c3c2c(C1=O)ccc3c1ccccc1)OC InChI=1S/C21H16O4/c1-24-17-11-13-10-16(22)21(25-2)19-14(12-6-4-3-5-7-12)8-9-15(18(13)19)20(17)23/h3-11,22H,1-2H3 5-hydroxy-2,6-dimethoxy-7-phenylphenalen-1-one 332.1 85730242 BXGC0024298 methyl linolenate C19H32O2 DVWSXZIHSUZZKJ-JSIPCRQOSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4+,8-7+,11-10+ methyl (9E,12E,15E)-octadeca-9,12,15-trienoate 292.24 5367462 BXGC0024299 dendrochrysanene C30H20O8 UWWYZNJBKCPSCM-UHFFFAOYSA-N COc1cc2cc(O)ccc2c2c1c1c(cc2O)OC(=O)C21CC(=O)c1c2c(OC)cc2c1ccc(c2)O InChI=1S/C30H20O8/c1-36-21-9-13-7-15(31)3-5-17(13)24-19(33)11-23-28(26(21)24)30(29(35)38-23)12-20(34)25-18-6-4-16(32)8-14(18)10-22(37-2)27(25)30/h3-11,31-33H,12H2,1-2H3 7,7',10'-trihydroxy-4,4'-dimethoxyspiro[2H-cyclopenta[a]naphthalene-3,3'-naphtho[2,1-e][1]benzofuran]-1,2'-dione 508.12 11964533 BXGC0024300 Thiophene B C13H8S ANIAOEHACLPLEY-UHFFFAOYSA-N CC#CC#Cc1ccc(s1)C#CC=C InChI=1S/C13H8S/c1-3-5-7-9-13-11-10-12(14-13)8-6-4-2/h4,10-11H,2H2,1H3 2-but-3-en-1-ynyl-5-penta-1,3-diynylthiophene 196.03 14262770 BXGC0024301 Isostrychnine C21H22N2O2 PNYOGGAOQVIZDM-JQNVFVSUSA-N OC/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cccc1 InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,7,15,18,20,24H,6,8-12H2/b13-7-/t15-,18-,20-,21+/m0/s1 334.17 11024113 CHEMBL2164628 BXGC0024302 n.a C30H52O26 JKJNEIZIUZSCIE-NXMCMFMLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](O)[C@@H]([C@H]([C@@H]5O)O)O)[C@@H]([C@H]([C@H]4O)O)O)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H52O26/c31-1-6-11(32)17(38)22(43)27(53-6)49-3-8-13(34)19(40)24(45)29(55-8)51-5-10-15(36)20(41)25(46)30(56-10)50-4-9-14(35)18(39)23(44)28(54-9)48-2-7-12(33)16(37)21(42)26(47)52-7/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12-,13+,14+,15+,16+,17-,18+,19+ (2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl 828.27 23304469 BXGC0024303 Vitexifolin D C19H30O4 HXILYTQMWOYCAT-UIFITFLSSA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CCC(=O)O2 InChI=1S/C19H30O4/c1-12-11-14(22-13(2)20)16-17(3,4)8-6-9-18(16,5)19(12)10-7-15(21)23-19/h12,14,16H,6-11H2,1-5H3/t12-,14+,16+,18+,19-/m1/s1 [(1S,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-5'-oxospiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] acetate 322.21 11834250 BXGC0024304 styraxlignolide B C26H28O12 HMBAEDHCQQWOCW-KVDZAEMRSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2C(=O)O[C@H]3c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O12/c1-32-16-6-12(3-5-15(16)36-26-22(30)21(29)20(28)18(8-27)37-26)24-19-13(9-33-24)23(38-25(19)31)11-2-4-14-17(7-11)35-10-34-14/h2-7,13,18-24,26-30H,8-10H2,1H3/t13-,18-,19-,20-,21+,22-,23+,24+,26-/m1/s1 (3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one 532.16 11752938 CHEMBL519719 BXGC0024305 cochinchinenin C31H30O7 SFIYEXDIBBOYMW-UHFFFAOYSA-N COc1cc(O)ccc1CCC(c1cc(CCC(=O)c2ccc(cc2)O)c(cc1O)O)c1ccc(cc1)O InChI=1S/C31H30O7/c1-38-31-17-25(34)13-6-21(31)7-14-26(19-2-9-23(32)10-3-19)27-16-22(29(36)18-30(27)37)8-15-28(35)20-4-11-24(33)12-5-20/h2-6,9-13,16-18,26,32-34,36-37H,7-8,14-15H2,1H3 3-[2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl]-1-(4-hydroxyphenyl)propan-1-one 514.2 5315988 BXGC0024306 Petasinine C13H21NO3 HQARVRYBUBTANR-JTPMTOLCSA-N OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-12-7-14-6-4-5-11(14)10(12)8-15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1 [(1S,2R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] (Z)-2-methylbut-2-enoate 239.15 6440436 BXGC0024307 n.a C25H33NO2 DRMMGUOJBQDCMO-ZPSZDYIASA-N CC(=O)O[C@@H]1CC[C@]2([C@@H](C1(C)C)CC[C@]1([C@@H]2Cc2n1c1c(c2)cccc1)C)C InChI=1S/C25H33NO2/c1-16(27)28-22-11-12-24(4)20(23(22,2)3)10-13-25(5)21(24)15-18-14-17-8-6-7-9-19(17)26(18)25/h6-9,14,20-22H,10-13,15H2,1-5H3/t20-,21-,22-,24+,25+/m1/s1 379.25 BXGC0024308 Woodwardic acid C30H48O3 YAEIPGASNIIPBB-XDOWVZMNSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@@]1(C)C(=O)O)O)C)C InChI=1S/C30H48O3/c1-18(2)19-10-14-26(3)20(19)11-16-28(5)21(26)8-9-22-27(4)15-13-24(31)30(7,25(32)33)23(27)12-17-29(22,28)6/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22-,23-,24+,26+,27-,28-,29-,30+/m1/s1 (3S,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bS)-9-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid 456.36 101324768 BXGC0024309 n.a C16H30O8 HLEXYFVIOYRBNK-KGSGILLHSA-N OC[C@H]1O[C@@H](OC[C@@H]([C@@H]2CC[C@]([C@H](C2)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O8/c1-8(9-3-4-16(2,22)11(18)5-9)7-23-15-14(21)13(20)12(19)10(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3/t8-,9+,10+,11-,12+,13-,14+,15+,16-/m0/s1 350.19 BXGC0024310 n.a C51H73N7O10 UQUVZBIJYJTUNL-ZGTIMVIOSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CC(C)C)CC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(cc2)O)N=C(O)[C@@H](N=C([C@H](N=C([C@@H]2N(C(=O)[C@@H](N=C1O)CC(C)C)CCC2)O)[C@H](O)C)O)Cc1ccccc1)C InChI=1S/C51H73N7O10/c1-8-31(6)43-48(65)54-38(25-30(4)5)50(67)58-23-13-17-41(58)47(64)56-44(32(7)59)49(66)52-37(26-33-14-10-9-11-15-33)46(63)53-39(27-34-18-20-36(60)21-19-34)51(68)57-22-12-16-40(57)42(61)28-35(24-29(2)3)45(62)55-43/h9-11,14-15,18-21,29-32 943.54 BXGC0024311 2-((1S,6S)-3-Methyl-6-(Prop-1-En-2-Yl)Cyclohex-2-Enyl)-5-Pentylbenzene-1,3-Diol C21H30O2 QHMBSVQNZZTUGM-MSOLQXFVSA-N CCCCCc1cc(O)c(c(c1)O)[C@H]1C=C(C)CC[C@@H]1C(=C)C InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m1/s1 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 314.22 36688143 50174315 CHEMBL3810140 BXGC0024312 Alytesin C22H30O8 XLACUABANMZLCJ-UHFFFAOYSA-N CC(CC(=O)OCC1=COC(C2C1=CC(C12CO1)OC(=O)C)OC(=O)CC(C)C)C InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3 [6-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate 422.19 10477321 BXGC0024313 2-(4-Hydroxy-3-Methoxyphenyl)-5-(3-Hydroxypropyl)-7-Methoxy-1-Benzofuran-3-Carbaldehyde C20H20O6 PHJUPBDWRVMJQA-UHFFFAOYSA-N OCCCc1cc(OC)c2c(c1)c(C=O)c(o2)c1ccc(c(c1)OC)O InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-11,21,23H,3-4,7H2,1-2H3 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde 356.13 6709746 50048468 CHEMBL42639 BXGC0024314 1,3,7-Trihydroxy-2-Prenylxanthone C18H16O5 FLWKTILHZPCXDW-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O)C InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-7-10(19)4-6-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3 1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one 312.1 5495920 CHEMBL506229 BXGC0024315 Caffeoyl calleryanin C22H24O10 PGESVXQYTQWOPI-VMNLSUCYSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O10/c23-10-17-19(27)20(28)21(29)22(32-17)31-14-5-1-13(2-6-14)11-30-18(26)8-4-12-3-7-15(24)16(25)9-12/h1-9,17,19-25,27-29H,10-11H2/b8-4+/t17-,19-,20+,21-,22-/m1/s1 [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 448.14 5315598 CHEMBL3629701 BXGC0024316 n.a C15H24 LTMKWDWWHXRNMO-BPLDGKMQSA-N C=C1CCC[C@]2([C@@]31CC([C@H]3CC2)(C)C)C InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h12H,1,5-10H2,2-4H3/t12-,14-,15-/m1/s1 204.19 BXGC0024317 Caffeic Acid 4-O-Glucoside C15H18O9 OHEYCHKLBCPRLZ-VHCZEJTMSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 (E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 342.1 14825516 CHEMBL3092675 BXGC0024318 n.a C27H45NO3 PJCWEEQFPAZSDK-RYKNUXCGSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H45NO3/c1-15-7-10-27(28-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(29)22(30)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-30H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1 431.34 BXGC0024319 11alpha-Hydroxy-5alpha-androstane-3,17-dione C19H28O3 FZEAQJIXYCPBLD-ZEEXRJDKSA-N O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-15,17,21H,3-10H2,1-2H3/t11-,13-,14-,15+,17+,18-,19-/m0/s1 (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 304.2 101709630 BXGC0024320 Eriodictyol 7,3'-dimethyl ether C17H16O6 QZJVBGCZOLNWHW-UHFFFAOYSA-N COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)OC)O InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-7,14,18-19H,8H2,1-2H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 316.09 321347 BXGC0024321 5,7-Dihydroxy-2-[3-methoxy-4-(6-O-acetyl-beta-D-glucopyranosyloxy)phenyl]-4H-1-benzopyran-4-one C24H24O12 HMKANFUAEGLJJW-PFKOEMKTSA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C24H24O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)35-15-4-3-11(5-17(15)32-2)16-8-14(28)20-13(27)6-12(26)7-18(20)34-16/h3-8,19,21-24,26-27,29-31H,9H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 [(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 504.13 102371159 BXGC0024322 Cyclocaric acid A C30H46O3 QYHSVQAXUQAAJM-WZGBGCIYSA-N C[C@H]1CC2(CCC(CC2C2=CCC3C(C12)(C)CCC1C3(C)CC[C@@H]2[C@@]1(C)CO2)(C)C)C(=O)O InChI=1S/C30H46O3/c1-18-15-30(25(31)32)14-13-26(2,3)16-20(30)19-7-8-21-27(4)12-10-23-29(6,17-33-23)22(27)9-11-28(21,5)24(18)19/h7,18,20-24H,8-17H2,1-6H3,(H,31,32)/t18-,20?,21?,22?,23+,24?,27?,28?,29-,30?/m0/s1 454.34 5316241 BXGC0024323 Isoiridogermanal C30H50O4 KVTCHSWVSFQOTP-YFPNSAJKSA-N OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@@]1(C)CC/C=C(/[C@@H](C/C=C(/CCC=C(C)C)\C)O)\C)(C)O InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25-/t27-,28-,29+,30+/m1/s1 (2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal 474.37 44559084 CHEMBL463402 BXGC0024324 7alpha-Hydroxyconessine C26H43NO VRUXWSSLYPFJSF-USKGXQSWSA-N OC1C=C2C[C@H](CC[C@@]2(C2C1C1CC([C@H]3[C@]1(CC2)CN(C3C)C)C)C)C(C)C InChI=1S/C26H43NO/c1-15(2)18-7-9-25(5)19(12-18)13-22(28)23-20(25)8-10-26-14-27(6)17(4)24(26)16(3)11-21(23)26/h13,15-18,20-24,28H,7-12,14H2,1-6H3/t16?,17?,18-,20?,21?,22?,23?,24+,25-,26+/m0/s1 385.33 5318176 BXGC0024325 Geranyl Gallate C17H22O5 MSJJHLNDRMIKET-KPKJPENVSA-N C/C(=C\COC(=O)c1cc(O)c(c(c1)O)O)/CCC=C(C)C InChI=1S/C17H22O5/c1-11(2)5-4-6-12(3)7-8-22-17(21)13-9-14(18)16(20)15(19)10-13/h5,7,9-10,18-20H,4,6,8H2,1-3H3/b12-7+ [(2E)-3,7-dimethylocta-2,6-dienyl] 3,4,5-trihydroxybenzoate 306.15 10946694 50093878 CHEMBL85907 BXGC0024326 4-[(1S,3R,5S,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]butan-2-one C13H22O3 BDHDHTHQHMXIDO-NDBYEHHHSA-N CC(=O)CC[C@@H]1[C@]2(C)CO[C@@]1(C)C[C@@H](C2)O InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h10-11,15H,4-8H2,1-3H3/t10-,11-,12+,13+/m1/s1 4-[(1R,3R,5S,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-one 226.16 11424667 BXGC0024327 Swertiajaponin 3'-O-beta-D-glucopyranoside C28H32O16 RXCSLWWSSDJODS-JFECCKQBSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O16/c1-40-14-6-15-18(22(35)19(14)27-25(38)23(36)20(33)16(7-29)42-27)11(32)5-12(41-15)9-2-3-10(31)13(4-9)43-28-26(39)24(37)21(34)17(8-30)44-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1 5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 624.17 102153823 BXGC0024328 Corilagin C27H24O18 RNKMOGIPOMVCHO-SVHODSNWSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27-/m1/s1 [(2R,3R,4S,5R,6R)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.1 11969003 BXGC0024329 Stigmasteryl-3-O-scleropyrate C46H74O2 QZSGEPQHRMOJIE-HMTZYBAGSA-N C=CCCC#CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)CC)C)C)C1)C InChI=1S/C46H74O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)36(5)24-25-37(9-2)35(3)4/h8,24-26,35-37,39-43H,1,9-11,14-23,27-34H2,2-7H3/b25-24+/t36-,37-,39+,40+,41-,42+,43+,45+ [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadec-16-en-12-ynoate 658.57 11513054 BXGC0024330 usnic acid C18H16O7 CUCUKLJLRRAKFN-VOJFVSQTSA-N CC(=O)[C@H]1C(=O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11-,18-/m0/s1 (2S,9bR)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione 344.09 98044035 BXGC0024331 7-O-Ac-afromosin C19H16O6 OLSFYFUZJCERJF-UHFFFAOYSA-N COc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccc(cc1)OC InChI=1S/C19H16O6/c1-11(20)25-18-9-16-14(8-17(18)23-3)19(21)15(10-24-16)12-4-6-13(22-2)7-5-12/h4-10H,1-3H3 [6-methoxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate 340.09 3083840 CHEMBL446567 BXGC0024332 Acanthoglabrolide C23H30O8 VJHCWQQVNXOXRL-ZINDJXDISA-N O=C/C/1=C\CC/C(=C/C2C(C(C1OC(=O)C(C)C)OC(=O)C(O)(C)C)C(=C)C(=O)O2)/C InChI=1S/C23H30O8/c1-12(2)20(25)30-18-15(11-24)9-7-8-13(3)10-16-17(14(4)21(26)29-16)19(18)31-22(27)23(5,6)28/h9-12,16-19,28H,4,7-8H2,1-3,5-6H3/b13-10+,15-9+ [(6Z,10E)-6-formyl-10-methyl-3-methylidene-5-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-hydroxy-2-methylpropanoate 434.19 54598650 BXGC0024333 caraphenol B C28H22O7 FQVHLQDBUOYEEX-OBDYRVMHSA-N Oc1ccc(cc1)C(=O)[C@H]1c2cc(O)cc(c2[C@H]([C@H]1c1ccc(cc1)O)c1cc(O)cc(c1)O)O InChI=1S/C28H22O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)26-22(12-21(33)13-23(26)34)27(24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27,29-34H/t24-,25+,27+/m1/s1 [(1R,2R,3R)-3-(3,5-dihydroxyphenyl)-4,6-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone 470.14 484753 BXGC0024334 TUBOCAPSENOLIDE A C28H36O6 ZZCMFFGGLCGPHY-RODDKVAYSA-N CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@]1(C)[C@H](O)CC2=C1CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C InChI=1S/C28H36O6/c1-13-10-20(33-25(32)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24-28(34-24)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-31H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24-,26+,27+,28-/m1/s1 468.25 16679812 CHEMBL390750 BXGC0024335 Solamargine C45H73NO15 MBWUSSKCCUMJHO-PUQINFEQSA-N OCC1OC(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H 867.5 5458956 BXGC0024336 Dictamin B C33H46O10 MBNPIZHFKMLZAU-PKXFAFPBSA-N CC(=O)O[C@@H]1C[C@H](COC1=O)[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](OC(=O)C)CC(=O)OC2(C)C InChI=1S/C33H46O10/c1-17(34)40-22-13-20(16-39-29(22)38)21-9-10-23-31(21,6)12-11-24-32(23,7)26(41-18(2)35)14-25-30(4,5)43-28(37)15-27(33(24,25)8)42-19(3)36/h10,20-22,24-27H,9,11-16H2,1-8H3/t20-,21+,22-,24+,25+,26-,27+,31+,32+,33-/m1/s1 602.31 102527309 BXGC0024337 Bufotricosaroide B C23H34O5 OIILVUNKVDVWTI-QDDXRWBVSA-N O=C[C@@H]1[C@@H](C)O[C@@]23[C@]([C@@H]1CC2)(C)C(=O)[C@H]([C@H]1[C@H]3CC[C@H]2[C@]1(C)CC[C@@H](C2)O)O InChI=1S/C23H34O5/c1-12-15(11-24)16-7-9-23(28-12)17-5-4-13-10-14(25)6-8-21(13,2)18(17)19(26)20(27)22(16,23)3/h11-19,25-26H,4-10H2,1-3H3/t12-,13-,14+,15-,16-,17-,18-,19+,21+,22+,23+/m1/s1 390.24 46939055 BXGC0024338 n.a C19H14NO4 RMOPHAINWJSBTC-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)CCN2[C]1C=c1ccc3c(c1=C2)OCO3 InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2 321.1 BXGC0024339 Oxo-cadinol C15H24O2 XZKNRQNOZWYUMT-RMRHIDDWSA-N CC([C@@H]1CC[C@@]([C@H]2[C@H]1C=C(C)C(=O)C2)(C)O)C InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12-,13+,15+/m0/s1 236.18 15275959 CHEMBL509233 BXGC0024340 talaumidin C20H22O5 JPDORDSJPIKURD-HIGYNYDNSA-N COc1cc(ccc1O)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19-,20-/m0/s1 4-[(2S,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 342.15 11573701 CHEMBL4174249 BXGC0024341 oblongixanthone A C18H14O6 AUJJJIOJWMZKDP-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)cc(c2c1C=CC(O2)(C)C)O InChI=1S/C18H14O6/c1-18(2)4-3-9-16-10(7-12(21)17(9)24-18)15(22)14-11(20)5-8(19)6-13(14)23-16/h3-7,19-21H,1-2H3 5,8,10-trihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one 326.08 25209069 BXGC0024342 Aristoloterpenate-Iv C31H29NO7 XJBILGKCOVAJTM-PVLNEPQFSA-N O=C/C/1=C/[C@@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1)N(=O)=O InChI=1S/C31H29NO7/c1-19-7-5-9-20(2)13-23(14-21(17-33)10-6-8-19)39-31(34)25-16-27-30(38-18-37-27)29-24-12-4-3-11-22(24)15-26(28(25)29)32(35)36/h3-4,8-9,11-12,14-17,23H,5-7,10,13,18H2,1-2H3/b19-8+,20-9+,21-14+/t23-/m1/s1 [(1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate 527.19 10602218 CHEMBL463406 BXGC0024343 Eupalinilide J C22H28O10 XXDDPYGIIXZQBL-ROZFHUFVSA-N OC/C=C(/C(=O)O[C@@H]1C[C@](O)(CO)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H]([C@H]2OC(=O)C)O1)C)\C InChI=1S/C22H28O10/c1-9(5-6-23)19(26)30-12-7-22(28,8-24)15-14(16-13(12)10(2)20(27)31-16)21(4)18(32-21)17(15)29-11(3)25/h5,12-18,23-24,28H,2,6-8H2,1,3-4H3/b9-5+/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1 452.17 11328460 BXGC0024344 Excoecariphenol B C21H24O12S BCPOHOIRHSEQOB-LJGLQDHOSA-N OC[C@H]1O[C@@H](Sc2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O12S/c22-5-13-15(29)16(30)17(31)21(32-13)34-20-12(27)4-8(23)7-3-11(26)18(33-19(7)20)6-1-9(24)14(28)10(25)2-6/h1-2,4,11,13,15-18,21-31H,3,5H2/t11-,13+,15+,16-,17+,18+,21-/m0/s1 (2R,3S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 500.1 57402414 CHEMBL1939395 BXGC0024345 periplocoside O C36H56O10 OPDVJOHDZLWTNG-UHFFFAOYSA-N COCOC1CC(OC(C1O)C)OC(C1(O)CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC1OC(C)C=C(C1=O)OC)C InChI=1S/C36H56O10/c1-20-16-28(41-7)32(38)33(43-20)46-24-10-13-34(4)23(17-24)8-9-25-26(34)11-14-35(5)27(25)12-15-36(35,39)22(3)45-30-18-29(42-19-40-6)31(37)21(2)44-30/h8,16,20-22,24-27,29-31,33,37,39H,9-15,17-19H2,1-7H3 6-[[17-hydroxy-17-[1-[5-hydroxy-4-(methoxymethoxy)-6-methyloxan-2-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one 648.39 196729 BXGC0024346 n.a C21H22O12 RXPYKLZHZIKLDB-QQMLUMPXSA-N OC[C@H]1O[C@@H](OC2=C(O)[C@H](Oc3c2c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(27)16(28)17(29)21(32-13)33-20-14-11(26)4-8(23)5-12(14)31-19(18(20)30)7-1-2-9(24)10(25)3-7/h1-5,13,15-17,19,21-30H,6H2/t13-,15-,16+,17-,19-,21+/m1/s1 466.11 BXGC0024347 9Beta-Hydroxyfraxinellone C14H16O4 ZCEUBPHEBYXFLM-VHRBIJSZSA-N O=C1O[C@H]([C@]2(C1=C(C)[C@@H](O)CC2)C)c1cocc1 InChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12-,14+/m0/s1 (3R,3aR,6S)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one 248.1 478833 CHEMBL257169 BXGC0024348 Mallotophenone C21H24O8 JXSPGOIAWPYMGS-UHFFFAOYSA-N COc1c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone 404.15 179090 CHEMBL504060 BXGC0024349 n.a C18H30O3 WCKRVXUPNAUYPH-WAIALKQBSA-N CCCCCCCCCCCC/C=C/1\C(=O)OC(=C)[C@@H]1O InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h14,17,19H,2-13H2,1H3/b16-14-/t17-/m0/s1 294.22 BXGC0024350 3,4-Dimethoxyphenyl 6-O-[5-O-(4-hydroxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranoside C26H32O14 QCOVWEGCAWXZCE-RMOHBAFUSA-N COc1cc(ccc1OC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H32O14/c1-34-16-8-7-15(9-17(16)35-2)39-24-21(30)20(29)19(28)18(40-24)10-36-25-22(31)26(33,12-38-25)11-37-23(32)13-3-5-14(27)6-4-13/h3-9,18-22,24-25,27-31,33H,10-12H2,1-2H3/t18-,19-,20+,21-,22+,24-,25-,26-/m1/s1 [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate 568.18 21579205 BXGC0024351 20-Hexadecanoylingenol C36H58O6 DSTCZBGJCUOFLM-COECVNONSA-N CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2C3C(C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(37)42-23-26-21-27-30-28(34(30,4)5)20-25(3)35(33(27)40)22-24(2)31(38)36(35,41)32(26)39/h21-22,25,27-28,30-32,38-39,41H,6-20,23H2,1-5H3/t25-,27+,28?,30?,31+,32-,35+,36-/m1/s1 586.42 5318035 BXGC0024352 n.a C21H24O7 IUHQIKDZBFIBHL-RDMVSMOGSA-N C=CC[C@@]12C=C(OC)C(=O)O[C@]([C@@H]2O)([C@@H]([C@H]1C)c1ccc2c(c1)OCO2)OC InChI=1S/C21H24O7/c1-5-8-20-10-16(24-3)18(22)28-21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9-10,12,17,19,23H,1,8,11H2,2-4H3/t12-,17+,19-,20-,21+/m1/s1 388.15 BXGC0024353 n.a C12H18O4 UQVOYRKLYJVPHW-PDTNFJSOSA-N CC(=O)OC/C=C(/C(=O)/C=C/C(O)(C)C)\C InChI=1S/C12H18O4/c1-9(6-8-16-10(2)13)11(14)5-7-12(3,4)15/h5-7,15H,8H2,1-4H3/b7-5+,9-6+ 226.12 BXGC0024354 Afrogenin C23H34O6 PPMVAFKDEJNUOY-WGIKCKTPSA-N O=C1OCC(=C1)[C@H]1C[C@H]([C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2)O)O)O InChI=1S/C23H34O6/c1-21-10-18(25)17(24)8-13(21)3-4-15-14(21)5-6-22(2)16(9-19(26)23(15,22)28)12-7-20(27)29-11-12/h7,13-19,24-26,28H,3-6,8-11H2,1-2H3/t13-,14-,15+,16+,17+,18+,19+,21-,22+,23+/m0/s1 3-[(2R,3R,5S,8R,9S,10S,13R,14S,15R,17R)-2,3,14,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 406.24 23252526 CHEMBL3617466 BXGC0024355 (S)-5,7,8'-Trihydroxy-2',2'-Dimethyl-5'-(3-Methylbut-2-Enyl)-2,6'-Bichroman-4-One C25H26O6 DOHUWPORVBGXGM-NRFANRHFSA-N CC(=CCc1c(cc(c2c1C=CC(O2)(C)C)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H26O6/c1-13(2)5-6-15-16-7-8-25(3,4)31-24(16)20(29)11-17(15)21-12-19(28)23-18(27)9-14(26)10-22(23)30-21/h5,7-11,21,26-27,29H,6,12H2,1-4H3/t21-/m0/s1 (2S)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one 422.17 44589106 50274831 CHEMBL458936 BXGC0024356 Malonylginsenoside Rd C51H84O21 OSXWNRAKZUNVDR-RALFNDPZSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24- 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(8R,10R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahy 1032.55 11968726 BXGC0024357 n.a C24H32O8 WZFBYIVEAOCPFI-FWFURNRRSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C[C@@H](OC(=O)C)C(=O)C1(C)C InChI=1S/C24H32O8/c1-8-22(6)10-14(27)18-23(7)11-15(31-12(2)25)19(28)21(4,5)16(23)9-17(32-13(3)26)24(18,30)20(22)29/h8,15-18,30H,1,9-11H2,2-7H3/t15-,16+,17-,18-,22+,23+,24+/m1/s1 448.21 BXGC0024358 n.a C30H42O10 FDROHYQVIJFWGP-NMXQPMAVSA-N C/C=C(\C(=O)O[C@H](C(=C)[C@H]1[C@@H](OC(=O)/C(=C\C)/C)[C@H]2O[C@]2(C(=O)[C@@H]1OC(=O)/C(=C\C)/C)C)C[C@@H](C(O)(C)C)O)/C InChI=1S/C30H42O10/c1-11-15(4)26(33)37-19(14-20(31)29(8,9)36)18(7)21-22(38-27(34)16(5)12-2)24(32)30(10)25(40-30)23(21)39-28(35)17(6)13-3/h11-13,19-23,25,31,36H,7,14H2,1-6,8-10H3/b15-11-,16-12-,17-13-/t19-,20-,21+,22+,23+,25+,30-/m0/s1 562.28 BXGC0024359 longipinene C15H24 HICYDYJTCDBHMZ-COMQUAJESA-N CC1=CC[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CCCC3(C)C InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m1/s1 204.19 12311396 BXGC0024360 Platycoside G1 C64H104O34 UTBMWMLXRNXHHQ-ONYRRNLVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O[C@H]4[C@@H](O)C[C@]5([C@H](C4(CO)CO)CC[C@@]4([C@@H]5CC=C5[C@@]4(C)C[C@H]([C@@]4([C@H]5CC(C)(C)CC4)C(=O)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O[C@@H]4OC[C@H]([C@@H]([C@H]4O) InChI=1S/C64H104O34/c1-23-49(95-54-44(81)35(72)27(69)17-87-54)43(80)48(85)55(91-23)96-50-36(73)28(70)18-88-57(50)98-58(86)64-12-11-59(2,3)13-25(64)24-7-8-32-60(4)14-26(68)51(63(21-66,22-67)33(60)9-10-61(32,5)62(24,6)15-34(64)71)97-56-47(84)42(79)39(76)31( [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2 1416.64 70698289 BXGC0024361 Calendoflavobioside C27H30O16 FYBMGZSDYDNBFX-GXPPAHCZSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 610.15 5491657 BXGC0024362 n.a C40H58O2 BVQZFYCQXRWKGU-KTHHOQBFSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/CC[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C InChI=1S/C40H58O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,26,35-36,38,41-42H,22,24-25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35 (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 570.44 21773685 BXGC0024363 Soyasaponin A1 C59H96O29 XFXHYKZIZSNVSQ-KGYUGUMBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@ InChI=1S/C59H96O29/c1-54(2)16-23-22-8-9-29-56(4)12-11-30(83-53-45(38(72)37(71)43(85-53)48(77)78)87-52-44(36(70)33(67)27(19-62)82-52)86-51-40(74)35(69)32(66)26(18-61)81-51)57(5,21-63)28(56)10-13-59(29,7)58(22,6)15-14-55(23,3)47(46(54)76)88-49-41(75)42(24(6 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14, 1268.6 11968947 BXGC0024364 13-Methylberberine C21H20NO4 SMERZMDSMLIVHC-UHFFFAOYSA-N COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2C)cc1c(c3)OCO1 InChI=1S/C21H20NO4/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22/h4-5,8-10H,6-7,11H2,1-3H3/q+1 350.14 148262 CHEMBL1186429 BXGC0024365 Picrocrocinic acid C16H26O8 LBTAFDHXNSPZSZ-QLDIZCGWSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)C(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O8/c1-7-4-8(5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12+,13-,15-/m1/s1 (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid 346.16 5320582 BXGC0024366 Yuanhuatin C34H38O10 YIDJXVBIMGGUNX-DSFRSVAISA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OCO[C@@]3(C(=C)C)[C@@H]([C@H]([C@@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(C1)C)Oc1ccccc1)C)OC(=O)c1ccccc1 InChI=1S/C34H38O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-14,19-20,23-24,26-28,30,35,38-39H,1,15-17H2,2-4H3/t19?,20-,23-,24+,26-,27+,28-,30-,31+,3 606.25 46886775 CHEMBL1096217 BXGC0024367 n.a C12H20O4 VIRAALBXKLBMBA-DBWQMSJVSA-N CC(=O)OC/C=C(/C[C@@H]([C@H]1OC1(C)C)O)\C InChI=1S/C12H20O4/c1-8(5-6-15-9(2)13)7-10(14)11-12(3,4)16-11/h5,10-11,14H,6-7H2,1-4H3/b8-5+/t10-,11+/m0/s1 228.14 BXGC0024368 n.a C55H74N4O5 DQVGVYRSVYCJRR-RCBXBCQGSA-N COC(=O)[C@H]1C(=O)C2=C(C)/C/3=C/c4[nH]c(c(c4CC)C)/C=c/4\[nH]/c(=C\C5=N/C(=C/1\C2=N3)/[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]5C)/c(C)c4C=C InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14 870.57 BXGC0024369 (20S)-3beta-(2-O-alpha-L-Rhamnopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-21-(beta-D-glucopyranosyloxy)dammara-24-ene-20-ol C54H92O22 LBDNGHJEJCVDEG-BPUKXRDYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O InChI=1S/C54H92O22/c1-24(2)10-9-16-54(68,23-69-46-41(65)39(63)35(59)28(20-55)71-46)27-13-18-52(7)26(27)11-12-32-51(6)17-15-33(50(4,5)31(51)14-19-53(32,52)8)74-49-45(76-47-42(66)38(62)34(58)25(3)70-47)44(37(61)30(22-57)73-49)75-48-43(67)40(64)36(60)29(21-5 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13, 1092.61 21579917 BXGC0024370 artemisinine C15H22O5 BLUAFEHZUWYNDE-DFFGHCKCSA-N O=C1OC2O[C@@]3(C)CCC4[C@]2(C([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11?,13?,14-,15-/m1/s1 282.15 23757058 BXGC0024371 vitedoin A C20H20O6 ZLCZJORNMCGOTR-KBXCAEBGSA-N O=CC1=Cc2ccc(c(c2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)OC)O InChI=1S/C20H20O6/c1-25-17-8-12(3-5-15(17)23)18-14(10-22)13(9-21)7-11-4-6-16(24)20(26-2)19(11)18/h3-9,14,18,22-24H,10H2,1-2H3/t14-,18+/m0/s1 (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-3,4-dihydronaphthalene-2-carbaldehyde 356.13 21574226 CHEMBL487007 BXGC0024372 cis-Z-.alpha.-Bisabolene epoxide C15H24O BOWJPMUUGHPAAF-GHXNOFRVSA-N CC(=CC/C=C(\C1CCC2(C(C1)O2)C)/C)C InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)13-8-9-15(4)14(10-13)16-15/h6-7,13-14H,5,8-10H2,1-4H3/b12-7- 6-methyl-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane 220.18 5363099 BXGC0024373 Salvianolic acid A C26H22O10 YMGFTDKNIWPMGF-AGYDPFETSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+ 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid 494.12 6124301 BXGC0024374 n.a C13H22O2 DETIUJFRMROGKX-VWYCJHECSA-N O=C(C(C)C)O[C@H]1C[C@@H]2C([C@H]1CC2)(C)C InChI=1S/C13H22O2/c1-8(2)12(14)15-11-7-9-5-6-10(11)13(9,3)4/h8-11H,5-7H2,1-4H3/t9-,10+,11+/m1/s1 210.16 BXGC0024375 n.a C49H76O20 FDRGUSRCJMIOAR-MWJLHZOTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)OC(=O)C)COC(=O)C)O[C@@H]3C[C@H](O)CC4=CC[C@H]5[C@H]([C@@]34C)CC[C@]3([C@H]5C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-20-10-13-49(61-18-20)21(2)34-30(69-49)16-29-27-9-8-25-14-26(53)15-33(48(25,7)28(27)11-12-47(29,34)6)66-46-43(39(58)41(63-24(5)52)32(65-46)19-60-23(4)51)68-45-40(59)42(35(54)22(3)62-45)67-44-38(57)37(56)36(55)31(17-50)64-44/h8,20-22,2 984.49 BXGC0024376 linaroside C23H24O11 JNNRILAYMZYEQB-FZFRBNDOSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)13-7-12(25)17-14(32-13)8-15(22(31-2)19(17)27)33-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 476.13 11972339 CHEMBL496233 BXGC0024377 Chloranthalactone E C15H18O4 LJLXBYGPGVKTBK-UHFFFAOYSA-N C=C1C2CC2C2(C1CC1=C(C)C(=O)OC1(C2O)O)C InChI=1S/C15H18O4/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)19-15(10,18)13(14)17/h8-9,11,13,17-18H,1,4-5H2,2-3H3 262.12 101603249 BXGC0024378 5-Tetradecene C14H28 SNIFAVVHRQZYGO-PKNBQFBNSA-N CCCCCCCC/C=C/CCCC InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h9,11H,3-8,10,12-14H2,1-2H3/b11-9+ (E)-tetradec-5-ene 196.22 5353013 BXGC0024379 Methoxybemitil C26H32O15 JVFPKSJJCQBJRO-FDPVCUJSSA-N OC[C@H]1[C@@H](O)[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)OC1OC(CO)C(C(C1O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C26H32O15/c1-37-24(36)12-9-38-25(41-26-22(35)21(34)20(33)15(8-28)39-26)18-11(7-27)19(32)23(17(12)18)40-16(31)5-3-10-2-4-13(29)14(30)6-10/h2-6,9,11,15,17-23,25-30,32-35H,7-8H2,1H3/b5-3+/t11-,15?,17-,18-,19-,20?,21?,22?,23+,25+,26?/m1/s1 methyl (1S,4aS,5S,6R,7S,7aS)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-6-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 584.17 5459045 BXGC0024380 n.a C42H72O14 JKFIAZCONDAKDC-DEHGPCERSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]([C@@H]([C@H](C=C(C)C)O)O)(O)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-19(2)16-23(44)35(51)42(9,52)22-12-15-40(7)21(22)10-11-25-39(6)14-13-28(38(4,5)26(39)17-27(45)41(25,40)8)55-37-34(32(49)30(47)24(18-43)54-37)56-36-33(50)31(48)29(46)20(3)53-36/h16,20-37,43-52H,10-15,17-18H2,1-9H3/t20-,21+,22-,23-,24+, 800.49 BXGC0024381 JATAMANIN E C10H14O5 ATFJUGCMEQBNLH-DMJNSNJUSA-N OC[C@H]1[C@H]2OC(=O)[C@H]3[C@@H]1C[C@@H]([C@]3(O2)C)O InChI=1S/C10H14O5/c1-10-6(12)2-4-5(3-11)9(15-10)14-8(13)7(4)10/h4-7,9,11-12H,2-3H2,1H3/t4-,5-,6+,7-,9+,10-/m1/s1 214.08 46886739 CHEMBL1096298 BXGC0024382 n.a C28H39NO YPVANRVLBISMCS-HCCSKZQKSA-N CC(=C1CC[C@]2([C@]31CC[C@@H]([C@@]([C@@H]3CC[C@@H]2O)(C)Cc1c[nH]c2c1cccc2)C)C)C InChI=1S/C28H39NO/c1-18(2)22-13-14-27(5)25(30)11-10-24-26(4,19(3)12-15-28(22,24)27)16-20-17-29-23-9-7-6-8-21(20)23/h6-9,17,19,24-25,29-30H,10-16H2,1-5H3/t19-,24-,25-,26+,27+,28-/m0/s1 (3aS,4S,6aS,7R,8S,10aR)-7-(1H-indol-3-ylmethyl)-3a,7,8-trimethyl-1-propan-2-ylidene-3,4,5,6,6a,8,9,10-octahydro-2H-cyclopenta[j]naphthalen-4-ol 405.3 11047787 BXGC0024383 n.a C20H29ClO7 HKSBPBVXBSYDAT-LPOBFPNRSA-N CC(CC(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)(Cl)[C@@](C[C@@H]3O2)(C)O)C InChI=1S/C20H29ClO7/c1-9(2)6-13(22)26-11-7-18(5,25)20-12(28-20)8-17(4,24)19(20,21)15-14(11)10(3)16(23)27-15/h9-12,14-15,24-25H,6-8H2,1-5H3/t10-,11-,12-,14+,15-,17-,18+,19+,20+/m0/s1 416.16 BXGC0024384 Cerebroside 5 C42H79NO9 BLFKVICPDXPVLY-IWNRCQDLSA-N CCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/ (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadecanamide 741.58 10771309 CHEMBL3121697 BXGC0024385 grandisin C24H32O7 ZPINJJOPURFFNV-LPINMEDASA-N COc1cc(cc(c1OC)OC)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22-/m1/s1 (2R,3R,4R,5R)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane 432.21 10048436 CHEMBL459404 BXGC0024386 Atractyloside C30H46O16S2.2K IUCNQFHEWLYECJ-CXCSZTQTSA-L OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](C(=O)[O-])[C@@H]3[C@](C2)(C)C2CC[C@@H]4C[C@@]2(CC3)[C@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)O)OC(=O)CC(C)C.[K+].[K+] InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);; 724.21 44575838 CHEMBL499815 BXGC0024387 Horsfieldin C20H20O6 BURBOJZOZGMMQF-LHHVKLHASA-N COc1ccc(cc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-22-16-4-2-11(6-15(16)21)19-13-8-24-20(14(13)9-23-19)12-3-5-17-18(7-12)26-10-25-17/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20-/m0/s1 5-[(3S,3aR,6R,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 356.13 101389128 BXGC0024388 Ningpeisine C28H47NO2 UBMXONPUBFQLKA-UHFFFAOYSA-N OC1CCC2(C(C1)C(=O)CC1C2CC2C1CCC(C2C)C(C1CCC(CN1C)C)C)C InChI=1S/C28H47NO2/c1-16-6-9-26(29(5)15-16)18(3)20-7-8-21-22(17(20)2)13-24-23(21)14-27(31)25-12-19(30)10-11-28(24,25)4/h16-26,30H,6-15H2,1-5H3 9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-3-hydroxy-10,11b-dimethyl-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one 429.36 5320172 BXGC0024389 eremophilenolide C15H22O2 AEQDXSFIHGWHDV-XPGAZNKBSA-N O=C1O[C@@H]2C(=C1C)C[C@]1([C@@H](C2)CCC[C@@H]1C)C InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3/t9-,11+,13-,15+/m0/s1 (4aR,5S,8aR,9aS)-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one 234.16 442210 BXGC0024390 glucoiberin C11H21NO10S3 PHYYADMVYQURSX-WWFIZPDBSA-N OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate 423.03 9548622 BXGC0024391 3,5-dimethoxytoluene C9H12O2 RIZBLVRXRWHLFA-UHFFFAOYSA-N COc1cc(OC)cc(c1)C InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3 1,3-dimethoxy-5-methylbenzene 152.08 77844 BXGC0024392 Glucoiberin C11H21NO10S3 PHYYADMVYQURSX-WWFIZPDBSA-M OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1 [(E)-[4-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate 422.02 9548621 BXGC0024393 alpha-Humulene C15H24 FAMPSKZZVDUYOS-HYXCZMNISA-N C/C/1=C\CC(C)(C)/C=C\C/C(=C\CC1)/C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7-,14-10+ (1Z,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene 204.19 24798693 BXGC0024394 Evodol C26H28O9 SNGHLUWTFLYPMT-JPRNBFAHSA-N O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14-,19-,20+,23-,24-,25-,26+/m0/s1 484.17 185481 BXGC0024395 Methoxyhydroxyphenylglycol C9H12O4 FBWPWWWZWKPJFL-QMMMGPOBSA-N OC[C@@H](c1ccc(c(c1)OC)O)O InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1 (1R)-1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol 184.07 688030 BXGC0024396 n.a C25H34O6 GBXVARXVYDSBKY-HCCKSMDYSA-N CC(=CC(=O)O/C=C/[C@@H]1[C@@]2(C)C/C=C/C(OO[C@@]3(O[C@@]41C(=CC2)CO[C@@H]4C3)C)(C)C)C InChI=1S/C25H34O6/c1-17(2)14-21(26)27-13-9-19-23(5)11-7-10-22(3,4)30-31-24(6)15-20-25(19,29-24)18(8-12-23)16-28-20/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t19-,20-,23+,24+,25-/m1/s1 430.24 BXGC0024397 n.a C26H32O7 HZKPSYJYCJZEAD-NYHFZMIOSA-N COc1c2C(=O)C[C@H](Oc2cc(c1C[C@@H](C(O)(C)C)CC=C(C)C)O)c1ccc(cc1O)O InChI=1S/C26H32O7/c1-14(2)6-7-15(26(3,4)31)10-18-20(29)12-23-24(25(18)32-5)21(30)13-22(33-23)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,22,27-29,31H,7,10,13H2,1-5H3/t15-,22-/m0/s1 456.21 BXGC0024398 n.a C21H22O10 GWDWMESHFZNPHV-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)C(=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c1-29-11-4-2-10(3-5-11)16(24)17(25)13-7-6-12(8-14(13)23)30-21-20(28)19(27)18(26)15(9-22)31-21/h2-8,15,18-23,26-28H,9H2,1H3/t15-,18-,19+,20-,21-/m1/s1 434.12 BXGC0024399 (5R)-5alpha-Hydroxy-5-methyl-8beta-isopropyl-5,6,7,8-tetrahydro-2-naphthoic acid C15H20O3 WOURYSLHFFSMAH-XHDPSFHLSA-N CC([C@@H]1CC[C@@](c2c1cc(cc2)C(=O)O)(C)O)C InChI=1S/C15H20O3/c1-9(2)11-6-7-15(3,18)13-5-4-10(14(16)17)8-12(11)13/h4-5,8-9,11,18H,6-7H2,1-3H3,(H,16,17)/t11-,15+/m0/s1 (5R,8S)-5-hydroxy-5-methyl-8-propan-2-yl-7,8-dihydro-6H-naphthalene-2-carboxylic acid 248.14 21592236 CHEMBL459412 BXGC0024400 Isomorellic acid C33H36O8 COVMVPHACFXMAX-UERHWIFRSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(/C(=O)O)\C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10+/t18-,22+,32+,33-/m1/s1 560.24 101389907 BXGC0024401 n.a C15H26O BOPIMTNSYWYZOC-YDHLFZDLSA-N C=C1CCC[C@@]2([C@H]1C[C@H](CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,15-/m0/s1 222.2 BXGC0024402 n.a C48H32O31 MUAWJMQXPARDMP-QWWCKIHKSA-N O=C(c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2[C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C48H32O31/c49-15-1-9(2-21(27(15)55)74-38-14(42(66)67)7-20(54)32(60)37(38)65)43(68)79-48-41-40(77-46(71)12-5-18(52)30(58)35(63)25(12)26-13(47(72)78-41)6-19(53)31(59)36(26)64)39-22(75-48)8-73-44(69)10-3-16(50)28(56)33(61)23(10)24-11(45(70)76-39)4-1 1104.09 BXGC0024403 n.a C17H14O7 PAUFFNPFPHTSSH-SNVBAGLBSA-N COc1c(ccc2c1OCO2)[C@H]1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C17H14O7/c1-21-16-9(2-3-12-17(16)24-7-23-12)10-6-22-13-5-8(18)4-11(19)14(13)15(10)20/h2-5,10,18-19H,6-7H2,1H3/t10-/m1/s1 330.07 BXGC0024404 Protocrocin C76H116O34 GNMYUWZJQKELSW-QBTIESFZSA-N OC[C@@H]1O[C@@H](OC[C@@H]2O[C@H](O/C(=C\C3=C(C)CC(CC3(C)C)O[C@H]3O[C@@H](CO)[C@H]([C@H]([C@@H]3O)O)O)/C=C(\C=C\C(=C\C=C/C=C(/C=C/C(=C\C(=CC3=C(C)CC(CC3(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O InChI=1S/C76H116O34/c1-33(15-17-35(3)19-39(23-43-37(5)21-41(25-75(43,7)8)103-73-65(95)59(89)53(83)47(29-79)107-73)101-71-67(97)61(91)55(85)49(109-71)31-99-69-63(93)57(87)51(81)45(27-77)105-69)13-11-12-14-34(2)16-18-36(4)20-40(24-44-38(6)22-42(26-76(44,9)1 (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(1Z,3Z,5E,7E,9Z,11E,13E,15Z)-4,7,12,15-tetramethyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1 1572.73 24883912 BXGC0024405 Nigranoic Acid C30H46O4 NJFOSFIPGRXARF-BRTULJEKSA-N OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(=C)C)(C)CC[C@@H]2[C@@H](CC/C=C(\C(=O)O)/C)C)C InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1 470.34 10814237 CHEMBL480082 BXGC0024406 Crenatoside C29H34O15 FPOYEEKZOOLVJA-MPOZDPLBSA-N OC[C@H]1OC2OCC(OC2[C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20?,22-,23+,24+,25+,26-,27?,28-,29?/m0/s1 [(6R,7R,8S)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 622.19 6443664 BXGC0024407 Marmelolactone B C10H14O2 VOJBXZDIFIJUKD-VJIGKBMESA-N CC(=C)/C=C/[C@@H]1OC(=O)[C@@H](C1)C InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9+/m1/s1 (3R,5R)-3-methyl-5-[(1E)-3-methylbuta-1,3-dienyl]oxolan-2-one 166.1 101282733 BXGC0024408 4'-Methoxy-5,7-dihydroxy-8-[2-(4-oxo-5-hydroxy-7-methoxy-4H-1-benzopyran-2-yl)-5-methoxyphenyl]flavone C33H24O10 LDDWBTHCKGZOCL-UHFFFAOYSA-N COc1ccc(c(c1)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C33H24O10/c1-39-17-6-4-16(5-7-17)27-14-26(38)32-24(36)13-23(35)30(33(32)43-27)21-10-18(40-2)8-9-20(21)28-15-25(37)31-22(34)11-19(41-3)12-29(31)42-28/h4-15,34-36H,1-3H3 580.14 44327242 CHEMBL316312 BXGC0024409 Eupaformonin C17H22O5 UYVDDCCDZKMLBM-XELBTBDISA-N CC(=O)O[C@@H]1C/C=C(/C)\C[C@H]([C@@H]2[C@@H](/C=C\1/C)OC(=O)C2=C)O InChI=1S/C17H22O5/c1-9-5-6-14(21-12(4)18)10(2)8-15-16(13(19)7-9)11(3)17(20)22-15/h5,8,13-16,19H,3,6-7H2,1-2,4H3/b9-5-,10-8-/t13-,14-,15-,16-/m1/s1 [(3aR,4R,6Z,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate 306.15 90473455 BXGC0024410 Methyl 2-methoxyphenazine-1-carboxylate C15H12N2O3 GNPMGTJEVQIOGB-UHFFFAOYSA-N COC(=O)c1c(OC)ccc2c1nc1ccccc1n2 InChI=1S/C15H12N2O3/c1-19-12-8-7-11-14(13(12)15(18)20-2)17-10-6-4-3-5-9(10)16-11/h3-8H,1-2H3 methyl 2-methoxyphenazine-1-carboxylate 268.08 12318580 BXGC0024411 n.a C30H50O3 RFESZRCFQQAITK-SVEHJYQDSA-N CCCCCCCCCCCCCCCCOCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O)C InChI=1S/C30H50O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-33-21-19-26-23(2)22-27-28(24(26)3)30(32)25(4)29(27)31/h22,25,29,31H,5-21H2,1-4H3/t25-,29-/m0/s1 458.38 BXGC0024412 beta-Amyrenonol C30H48O2 UKAIYBGRLWQHDQ-KWRVYEIKSA-N O=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1 (4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one 440.37 20055661 BXGC0024413 Emetine C29H40N2O4 AUVVAXYIELKVAI-CKBKHPSWSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine 480.3 10219 38871 CHEMBL50588 BXGC0024414 6-demethoxycapillarisin C15H10O6 UBSCDKPKWHYZNX-UHFFFAOYSA-N Oc1ccc(cc1)Oc1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C15H10O6/c16-8-1-3-10(4-2-8)20-14-7-12(19)15-11(18)5-9(17)6-13(15)21-14/h1-7,16-18H 5,7-dihydroxy-2-(4-hydroxyphenoxy)chromen-4-one 286.05 5316511 BXGC0024415 Isocryptolepine C16H12N2 GLYLOCYYFNTVGX-UHFFFAOYSA-N Cn1cc2c3ccccc3nc2c2c1cccc2 InChI=1S/C16H12N2/c1-18-10-13-11-6-2-4-8-14(11)17-16(13)12-7-3-5-9-15(12)18/h2-10H,1H3 5-methylindolo[3,2-c]quinoline 232.1 380925 50412203 CHEMBL596333 BXGC0024416 n.a C32H44O16 NLCZJLRVAIBIDP-AWDCMIICSA-N OC[C@H]1O[C@@H](OC2=C[C@H](C)[C@H]3[C@@](C2=O)(C)[C@H]2[C@H](O)[C@@H](O)[C@@]4([C@@H]5[C@@]2([C@H](C3)OC(=O)[C@@H]5OC(=O)CC(C)C)CO4)C(=O)OC)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h7,11-13,15-16,18-24,26,28,33,35-38,40H,6,8-10H2,1-5H3/t12-,13-,15+,16-,18+,19+,20 684.26 BXGC0024417 oxysophocarpine C15H22N2O2 QMGGMESMCJCABO-KAHWEZKRSA-N O=C1C=CC[C@H]2N1C[C@@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3 InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17-/m0/s1 262.17 124708540 BXGC0024418 ivorenoside C C36H56O12 LCYIGVMWOPETLA-WQASEVJDSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@@H]([C@H]3C3=CC(=O)[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)CO)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O12/c1-31(2)9-11-36(30(46)48-29-25(43)24(42)23(41)20(15-37)47-29)12-10-34(5)17(22(36)28(31)45)13-18(39)26-32(3)14-19(40)27(44)33(4,16-38)21(32)7-8-35(26,34)6/h13,19-29,37-38,40-45H,7-12,14-16H2,1-6H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+,28- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aS,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate 680.38 102263563 BXGC0024419 Xylitol C5H12O5 HEBKCHPVOIAQTA-NGQZWQHPSA-N OC[C@H](C([C@H](CO)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? (2S,4R)-pentane-1,2,3,4,5-pentol 152.07 6912 CHEMBL1865120 BXGC0024420 l-Menthyl propionate C13H24O2 PELLUIPPBKHUAB-GRYCIOLGSA-N CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C InChI=1S/C13H24O2/c1-5-13(14)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3/t10-,11+,12-/m1/s1 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanoate 212.18 221455 CHEMBL2236866 BXGC0024421 n.a C24H24O7 ZBWKLVPFBGEKNN-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C=C(C(O2)(C)C)O InChI=1S/C24H24O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,8-10,25-27H,7H2,1-5H3 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 424.15 68229267 BXGC0024422 n.a C21H25NO4 UABBYTGYXLXVNA-MPBGBICISA-N COc1cc2CCN3[C@@H](c2cc1O)[C@H](C)c1c(C3)c(OC)c(cc1)OC InChI=1S/C21H25NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-19(25-3)17(23)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20-/m1/s1 355.18 BXGC0024423 n.a C33H40O20 SCEPATPTKMFDSR-VHCJCXNUSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2O[C@@H](CO[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16-,17-,19-,2 756.21 BXGC0024424 Cirensenoside H C48H78O18 VNTZDFZAGFBUPV-SPDQVOHQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@H]([C@@]5(C)CO)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O18/c1-21(2)23-10-15-48(17-16-46(6)24(30(23)48)8-9-28-44(4)13-12-29(51)45(5,20-50)27(44)11-14-47(28,46)7)43(60)66-42-37(58)34(55)32(53)26(64-42)19-61-40-38(59)35(56)39(25(18-49)63-40)65-41-36(57)33(54)31(52)22(3)62-41/h22-42,49-59H,1,8-20H2 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a, 942.52 11029400 BXGC0024425 n.a C26H38O5 UFNSPVPZCKZBHN-RXFWQSSRSA-N CC(=CCC1=C2O[C@@H](C[C@@]2(C(=O)C(=C1O)C(=O)CC(C)C)CC=C(C)C)C(O)(C)C)C InChI=1S/C26H38O5/c1-15(2)9-10-18-22(28)21(19(27)13-17(5)6)23(29)26(12-11-16(3)4)14-20(25(7,8)30)31-24(18)26/h9,11,17,20,28,30H,10,12-14H2,1-8H3/t20-,26+/m0/s1 430.27 BXGC0024426 n.a C45H74O18 ROHLIYKWVMBBFX-ICWKFELOSA-N OC[C@H]1O[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1 902.49 BXGC0024427 2,4,7-trihydroxy-5-methoxy-9-fluorenone C14H10O5 DILPYVBUOBXTTA-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)cc(cc1C2=O)O InChI=1S/C14H10O5/c1-19-11-5-7(16)3-9-13(11)12-8(14(9)18)2-6(15)4-10(12)17/h2-5,15-17H,1H3 2,4,7-trihydroxy-5-methoxyfluoren-9-one 258.05 71441453 CHEMBL2333783 BXGC0024428 3-(1H-Benzimidazol-2-Yl)-7-(Diethylamino)Chromen-2-One C20H19N3O2 GOLORTLGFDVFDW-UHFFFAOYSA-N CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c([nH]1)cccc2)CC InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22) 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one 333.15 94381 37601 CHEMBL374632 BXGC0024429 n.a C11H14O2 VEPJYMZVLHBTJT-ONOSFVFSSA-N C[C@@H]1CCC=C2[C@H]1[C@H](O)C=CC2=O InChI=1S/C11H14O2/c1-7-3-2-4-8-9(12)5-6-10(13)11(7)8/h4-7,10-11,13H,2-3H2,1H3/t7-,10-,11+/m1/s1 178.1 130900151 BXGC0024430 eudesmin C22H26O6 PEUUVVGQIVMSAW-UHFFFAOYSA-N COc1cc(ccc1OC)C1OCC2C1COC2c1ccc(c(c1)OC)OC InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3 3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 386.17 234823 BXGC0024431 diosgenone C27H40O3 AZXZUBZBLNFUPF-CLGLNXEMSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3=CC(=O)CC[C@@]3([C@H]1CC2)C)C InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24H,5-12,14-15H2,1-4H3/t16-,17+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 412.3 10251134 CHEMBL1915879 BXGC0024432 isocohumulone C20H28O5 KKXFYHZSOIALRM-VLIAUNLRSA-N CC(=CCC(=O)[C@]1(O)C(=C(C(=O)[C@H]1CC=C(C)C)C(=O)C(C)C)O)C InChI=1S/C20H28O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,13-14,24-25H,9-10H2,1-6H3/t14-,20+/m1/s1 (4R,5S)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one 348.19 58473841 BXGC0024433 n.a C23H29NO6 DOCIQYRCMKIGGP-USPNKWCESA-N COC(=O)c1cc2oc1C[C@H](C(=C)C)[C@@H](O)/C=C\1/[C@@H]([C@H]([C@H]2C(=C)C)OC1=O)N(C)C InChI=1S/C23H29NO6/c1-11(2)13-9-17-14(22(26)28-7)10-18(29-17)19(12(3)4)21-20(24(5)6)15(8-16(13)25)23(27)30-21/h8,10,13,16,19-21,25H,1,3,9H2,2,4-7H3/b15-8-/t13-,16+,19+,20+,21+/m1/s1 415.2 BXGC0024434 n.a C16H22O8 CXRRKRKGZOVKBR-GLIXSRQJSA-N OC[C@H]1O[C@@H](O/C=C/Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2,4-7,12-21H,3,8H2,1H3/b6-2+/t12-,13-,14+,15-,16-/m1/s1 342.13 BXGC0024435 Incensole oxide C20H34O3 ARTVDMKLQDTMGX-CHHVJCJISA-N C/C/1=C/CCC2(C)OC2CC2(OC(C(CC1)O)(C)CC2)C(C)C InChI=1S/C20H34O3/c1-14(2)20-12-11-18(4,23-20)16(21)9-8-15(3)7-6-10-19(5)17(13-20)22-19/h7,14,16-17,21H,6,8-13H2,1-5H3/b15-7- 322.25 90470329 BXGC0024436 n.a C19H22O5 IIISAONBGZMBOM-SAPVRNSLSA-N O=C1C[C@@H](CC2=C(C1)C(=O)[C@H]1[C@H]3[C@@H]2C(=O)O[C@H]3C[C@@]1(C)O)C(=C)C InChI=1S/C19H22O5/c1-8(2)9-4-10(20)6-12-11(5-9)14-15-13(24-18(14)22)7-19(3,23)16(15)17(12)21/h9,13-16,23H,1,4-7H2,2-3H3/t9-,13-,14+,15+,16+,19+/m0/s1 330.15 101222668 BXGC0024437 (3S)-3beta,6beta,9beta-Trimethyl-4beta-(angeloyloxy)-6,7alpha-dihydroxy-9-(methoxymethyl)-2,3,3abeta,5,6,7,9,9balpha-octahydro-4H-cyclohepta[2,1-b:3,4-c']difuran-2-one C21H30O8 ATEXTQBYIPRMFX-VKMBWXRNSA-N COC[C@@]1(C)O[C@H](C2=C1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](C[C@]2(C)O)OC(=O)/C(=C\C)/C)C)O InChI=1S/C21H30O8/c1-7-10(2)17(22)27-12-8-20(4,25)15-14(16-13(12)11(3)18(23)28-16)21(5,9-26-6)29-19(15)24/h7,11-13,16,19,24-25H,8-9H2,1-6H3/b10-7-/t11-,12-,13+,16-,19+,20-,21+/m0/s1 410.19 102321417 BXGC0024438 n.a C57H96O29 HDBZMAAUSOVHSN-PNJRQKNJSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(O)CC[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C57H96O29/c1-20(19-76-50-43(71)39(67)35(63)22(3)77-50)8-11-57(75)21(2)34-29(86-57)13-26-24-7-6-23-12-28(27(62)14-56(23,5)25(24)9-10-55(26,34)4)78-51-46(74)42(70)47(33(18-61)82-51)83-54-49(85-53-45(73)41(69)37(65)31(16-59)80-53)48(38(66)32(17-60)8 1244.6 BXGC0024439 Cycloartanol acetate C33H58O2 JLGXBKLPZJVOGQ-LMFQVGOSSA-N CC[C@]12CC[C@]3(C([C@@H]2CCC2C1CC[C@@H](C2(C)C)OC(=O)C)(C)CCC3C(CCCC(C)C)C)C InChI=1S/C33H58O2/c1-10-33-21-20-31(8)25(23(4)13-11-12-22(2)3)18-19-32(31,9)28(33)16-14-26-27(33)15-17-29(30(26,6)7)35-24(5)34/h22-23,25-29H,10-21H2,1-9H3/t23?,25?,26?,27?,28-,29-,31+,32?,33-/m0/s1 [(3S,8R,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 486.44 5316234 BXGC0024440 n.a C60H96O29S UHKUFLHMYURPLP-MCICULTISA-M OC[C@@H]1O[C@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@@H](C2(C)C)CC=C2[C@H]3CC[C@@]34[C@@]2(C)C[C@@H]([C@@H]4[C@](OC3=O)(C) InChI=1S/C60H96O29S/c1-25(2)12-11-17-59(9)49-32(81-27(4)62)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(72)88-59)83-53-47(39(67)34(24-79-53)89-90(73,74)75)87-54-48(86-50-40(68)37(65)30(63)22-77-50)41(69)44(26(3)80-54)84-51-42(70)45( 1311.57 BXGC0024441 3,8-Dimethyl-4-(1-methylethylidene)-2,4,6,7,8,8a-hexahydro-5(1H)-azulenone # C15H22O OONKKRRSPIDEBA-JQWIXIFHSA-N C[C@H]1CCC(=O)C(=C(C)C)C2=C(CC[C@@H]12)C InChI=1S/C15H22O/c1-9(2)14-13(16)8-6-10(3)12-7-5-11(4)15(12)14/h10,12H,5-8H2,1-4H3/t10-,12-/m0/s1 (8S,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one 218.17 91735354 BXGC0024442 n.a C47H78O17 ICXFYZHWRHUXGN-DDMRXLIQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O17/c1-41(2)14-15-46-21-59-47(27(46)16-41)13-9-26-43(5)11-10-29(42(3,4)25(43)8-12-44(26,6)45(47,7)17-28(46)50)63-40-37(64-39-36(57)34(55)31(52)23(19-49)61-39)32(53)24(20-58-40)62-38-35(56)33(54)30(51)22(18-48)60-38/h22-40,48-57H,8-21H2,1-7H 914.52 56598200 CHEMBL2088613 BXGC0024443 Pheophorbide A C35H36N4O5 NSFSLUUZQIAOOX-QEWKCGBTSA-N COC(=O)[C@@H]1/C/2=C\3/N=C([C@H]([C@@H]3CCC(=O)O)C)/C=c/3\[nH]/c(=C\C4=N/C(=C\c5[nH]c2c(C1=O)c5C)/C(=C4C)CC)/c(c3C)C=C InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-, 592.27 CHEMBL510103 BXGC0024444 n.a C27H34O6 DMYAAHDGSITLHJ-LIVBEALHSA-N COc1c(CC=C(C)C)c(O)c(c2c1c(C)c(c(=O)o2)C)C(=O)C1=CCC[C@H]([C@H]1[C@@H](O)C)C InChI=1S/C27H34O6/c1-13(2)11-12-19-24(30)22(23(29)18-10-8-9-14(3)20(18)17(6)28)26-21(25(19)32-7)15(4)16(5)27(31)33-26/h10-11,14,17,20,28,30H,8-9,12H2,1-7H3/t14-,17+,20+/m1/s1 454.24 BXGC0024445 Persicogenin C17H16O6 LWBHKKLWSUFUNZ-HNNXBMFYSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)OC InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3/t15-/m0/s1 (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 316.09 14157910 CHEMBL2234487 BXGC0024446 n.a C20H26O3 ISECDNAMJMNAHZ-MISYRCLQSA-N O=C1Cc2cc(ccc2[C@@]2([C@@H]1[C@@](C)(CCC2)C(=O)O)C)C(C)C InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)11-16(21)17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1 314.19 BXGC0024447 n.a C30H46N2O3 AXDCYYBJKVWQML-FYAZHEFMSA-N O[C@H]1C[C@@]2(C)[C@H]([C@H]([C@H]1N=C(c1ccccc1)O)O)CC[C@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@@H](N(C)C)C)C InChI=1S/C30H46N2O3/c1-18(32(4)5)21-13-14-22-20-11-12-24-27(34)26(31-28(35)19-9-7-6-8-10-19)25(33)17-30(24,3)23(20)15-16-29(21,22)2/h6-10,18,20-27,33-34H,11-17H2,1-5H3,(H,31,35)/t18-,20+,21+,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1 482.35 BXGC0024448 (S)-2-(3,5-Dihydroxyphenyl)-5,7-Dihydroxy-6,8-Bis(3-Methylbut-2-Enyl)Chroman-4-One C25H28O6 OKBQXURKDRNMAB-NRFANRHFSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1cc(O)cc(c1)O)C InChI=1S/C25H28O6/c1-13(2)5-7-18-23(29)19(8-6-14(3)4)25-22(24(18)30)20(28)12-21(31-25)15-9-16(26)11-17(27)10-15/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1 (2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 424.19 26213315 50339152 CHEMBL1689341 BXGC0024449 Acetylmorolic acid C32H50O4 ATCLOZHDTYBRBI-MGIFRHGRSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h19,21,23-25H,9-18H2,1-8H3,(H,34,35)/t21-,23+,24-,25+,29+,30-,31-,32+/m1/s1 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid 498.37 21594125 BXGC0024450 kaikasaponin III C48H78O17 ISTWCKNDZOSMPU-UHFFFAOYSA-N OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid 926.52 188384 BXGC0024451 Acovenosigenin A C23H34O5 CSKIDXJFNAYMTR-IKHIKNNGSA-N O[C@H]1C[C@@H](O)[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C23H34O5/c1-21-7-5-17-18(4-3-14-10-15(24)11-19(25)22(14,17)2)23(21,27)8-6-16(21)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17+,18-,19-,21-,22+,23+/m1/s1 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 390.24 10385736 CHEMBL459489 BXGC0024452 n.a C30H26O8 AJGBRMOBLUVLIU-KSWFMABOSA-N CC(=C[C@H]1[C@@H]2[C@@H](C(=O)c3c(C2=O)c(O)ccc3O)[C@@H](C2=C1C(=O)c1c(C2=O)c(O)ccc1O)C=C(C)C)C InChI=1S/C30H26O8/c1-11(2)9-13-19-21(29(37)25-17(33)7-5-15(31)23(25)27(19)35)14(10-12(3)4)22-20(13)28(36)24-16(32)6-8-18(34)26(24)30(22)38/h5-10,13-14,19,21,31-34H,1-4H3/t13-,14-,19-,21+/m0/s1 514.16 BXGC0024453 Lanyuamide I C18H31NO2 AMCKSJIHLFXIIZ-DQBULIGTSA-N CCCCCCC(=O)CC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C18H31NO2/c1-4-5-6-9-12-17(20)13-10-7-8-11-14-18(21)19-15-16(2)3/h7-8,11,14,16H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)/b8-7+,14-11+ (2E,4E)-N-(2-methylpropyl)-8-oxotetradeca-2,4-dienamide 293.24 5318939 CHEMBL480491 BXGC0024454 (3aR)-3aalpha,4,6,6aalpha-Tetrahydro-3alpha-(4-acetoxy-3,5-dimethoxyphenyl)-6alpha-[4-(2-O,3-O,4-O,6-O-tetraacetyl-beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl]-1H,3H-furo[3,4-c]furan C38H46O18 BKLUEPLPMYEHOD-DAIISBFOSA-N COc1cc(cc(c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC(=O)C InChI=1S/C38H46O18/c1-17(39)48-16-30-35(52-19(3)41)36(53-20(4)42)37(54-21(5)43)38(55-30)56-34-28(46-8)12-23(13-29(34)47-9)32-25-15-49-31(24(25)14-50-32)22-10-26(44-6)33(51-18(2)40)27(11-22)45-7/h10-13,24-25,30-32,35-38H,14-16H2,1-9H3/t24-,25-,30+,31+,32+, [(2R,3R,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-6-(4-acetyloxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate 790.27 101609020 BXGC0024455 Norizalpinin C15H10O5 VCCRNZQBSJXYJD-UHFFFAOYSA-M [O-]c1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H/p-1 5,7-dihydroxy-4-oxo-2-phenylchromen-3-olate 269.04 54758662 BXGC0024456 Broussonol C C25H26O7 SOQFBCLXNNQJDD-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1oc2c(c(=O)c1O)c(O)cc1c2C(C)(C)C(O1)C)C InChI=1S/C25H26O7/c1-11(2)6-7-13-8-14(9-16(27)20(13)28)23-22(30)21(29)18-15(26)10-17-19(24(18)32-23)25(4,5)12(3)31-17/h6,8-10,12,26-28,30H,7H2,1-5H3 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5-dihydroxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-4-one 438.17 11743840 CHEMBL458761 BXGC0024457 Daphneticin C20H18O8 QLFQDIADUIVNRF-CRAIPNDOSA-N OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)ccc1c2oc(=O)cc1 InChI=1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1 (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 386.1 158341 50198189 CHEMBL584162 BXGC0024458 n.a C30H41NO7 FUXXSLGUPZHAHG-YVNJXJGHSA-N OC[C@H]1O[C@H](Oc2ccc3c(c2)[nH]c2c3C[C@@H]3[C@]2(C)[C@]2(C)CCC(=O)C([C@H]2CC3)(C)C)[C@@H]([C@H]([C@@H]1OC)O)O InChI=1S/C30H41NO7/c1-28(2)21-9-6-15-12-18-17-8-7-16(37-27-24(35)23(34)25(36-5)20(14-32)38-27)13-19(17)31-26(18)30(15,4)29(21,3)11-10-22(28)33/h7-8,13,15,20-21,23-25,27,31-32,34-35H,6,9-12,14H2,1-5H3/t15-,20-,21-,23-,24-,25-,27+,29-,30+/m1/s1 527.29 BXGC0024459 aglacin A C26H32O9 HYTRXFXLKNANPP-RVLCIERPSA-N COc1c(OC)cc2c(c1OC)[C@@H](c1cc(OC)c(c(c1)OC)OC)[C@H]1[C@H]([C@H]2OC(=O)C)COC1 InChI=1S/C26H32O9/c1-13(27)35-23-15-10-20(30-4)25(32-6)26(33-7)22(15)21(16-11-34-12-17(16)23)14-8-18(28-2)24(31-5)19(9-14)29-3/h8-10,16-17,21,23H,11-12H2,1-7H3/t16-,17-,21+,23+/m1/s1 [(3aS,4R,9R,9aS)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-9-yl] acetate 488.2 11755236 CHEMBL491180 BXGC0024460 n.a C51H84O21 OSXWNRAKZUNVDR-BTMROLSQSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](COC(=O)CC(=O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24- 1032.55 BXGC0024461 Tripdioltonide C20H24O6 OJOZVNYJCMKPSU-UHFFFAOYSA-N OC1C2OC2(C(C)C)C(C2=C1C1(C)CCC3=C(C1CC2=O)COC3=O)O InChI=1S/C20H24O6/c1-8(2)20-16(23)13-12(21)6-11-10-7-25-18(24)9(10)4-5-19(11,3)14(13)15(22)17(20)26-20/h8,11,15-17,22-23H,4-7H2,1-3H3 360.16 5322118 BXGC0024462 Aloeemodin diglucoside C27H30O15 QMABOQTWWJKODW-BPUMTERLSA-N OCc1cc(O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)c2c(c1)C(=O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O15/c28-6-9-4-11-17(13(5-9)40-27-25(38)23(36)20(33)15(8-30)42-27)21(34)16-10(18(11)31)2-1-3-12(16)39-26-24(37)22(35)19(32)14(7-29)41-26/h1-5,14-15,19-20,22-30,32-33,35-38H,6-8H2/t14-,15-,19-,20+,22+,23+,24-,25-,26-,27-/m1/s1 3-(hydroxymethyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 594.16 11972356 BXGC0024463 n.a C23H23N5O4 JTJJJLSLKZFEPJ-GOTSBHOMSA-N CON1c2ccccc2[C@]2([C@]31NC(=O)C(=Cc1c[nH]cn1)N3C(=O)C(=C2)O)C(C=C)(C)C InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/t22-,23-/m0/s1 433.18 BXGC0024464 n.a C12H16N2O10 YLYNLVXNYVWEKU-CAXGQTPXSA-N OC[C@@H]1O[C@H](n2ccc(=O)o2)[C@H]([C@@H]([C@@H]1O)OC(=O)CCN(=O)=O)O InChI=1S/C12H16N2O10/c15-5-6-9(18)11(23-7(16)2-4-14(20)21)10(19)12(22-6)13-3-1-8(17)24-13/h1,3,6,9-12,15,18-19H,2,4-5H2/t6-,9+,10-,11+,12-/m0/s1 348.08 BXGC0024465 20(R)-25-Methoxyl-Dammarane-3Beta,6Alpha,12Beta,20-Tetrol C30H54O5 YRJCMCBXAVZZTO-HDFOMQQSSA-N COC(CCC[C@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)O)(C)C InChI=1S/C30H54O5/c1-26(2,35-8)13-9-10-19(31)18-11-15-29(6)24(18)20(32)16-22-28(5)14-12-23(34)27(3,4)25(28)21(33)17-30(22,29)7/h18-25,31-34H,9-17H2,1-8H3/t18-,19-,20-,21+,22-,23+,24+,25+,28-,29-,30-/m1/s1 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 494.4 53316854 CHEMBL1669120 BXGC0024466 bakkenolide H C23H34O6 SBQZVFFOLZBITC-CWDDIONUSA-N O=C(C(C)C)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)C(C)C)[C@]1(C2)C(=O)OCC1=C)C)C InChI=1S/C23H34O6/c1-12(2)19(24)28-16-9-8-14(5)22(7)11-23(15(6)10-27-21(23)26)18(17(16)22)29-20(25)13(3)4/h12-14,16-18H,6,8-11H2,1-5,7H3/t14-,16-,17+,18+,22+,23+/m0/s1 [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-4'-methylidene-3-(2-methylpropanoyloxy)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 2-methylpropanoate 406.24 10740108 BXGC0024467 Yuanhuadine C32H42O10 NHELFTYSELEEFD-UAGWEWCUSA-N CCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2(C1C=C(C2=O)C)O)O)CO)C)OC(=O)C InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21?,22+,24-,25+,26-,27-,28+, 586.28 90475980 BXGC0024468 n.a C11H16N4O4 FPVKHBSQESCIEP-RBXMUDONSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC=NC[C@@H]2O InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7-,8+,9+/m0/s1 268.12 BXGC0024469 5-O-demethylpaxanthonin C23H24O6 LYMUFMGSOHLCHO-WCQYABFASA-N CC(=C)[C@H]1C[C@@H](C(C1)(C)C)c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)c(cc1)O InChI=1S/C23H24O6/c1-10(2)11-7-13(23(3,4)9-11)17-15(25)8-16-18(21(17)28)19(26)12-5-6-14(24)20(27)22(12)29-16/h5-6,8,11,13,24-25,27-28H,1,7,9H2,2-4H3/t11-,13+/m0/s1 2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,5,6-tetrahydroxyxanthen-9-one 396.16 15958474 CHEMBL513385 BXGC0024470 Methyl 4,6-di-O-galloyl-beta-D-glucopyranoside C21H22O14 BTSUIPCMGZHMNV-MVHGGMCBSA-N CO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C21H22O14/c1-32-21-17(29)16(28)18(35-20(31)8-4-11(24)15(27)12(25)5-8)13(34-21)6-33-19(30)7-2-9(22)14(26)10(23)3-7/h2-5,13,16-18,21-29H,6H2,1H3/t13-,16-,17-,18-,21-/m1/s1 [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-3-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 498.1 11972411 BXGC0024471 KANSUININ E C41H47NO14 ILKUUGNKCOAKED-DUCZBVBTSA-N CC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)C(=C)[C@H](OC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1cccnc1)C([C@@H]1[C@@H]([C@H](C2=O)C)O1)(C)C)OC(=O)C InChI=1S/C41H47NO14/c1-20-18-41(56-26(7)46)29(30(20)50-23(4)43)31(51-24(5)44)21(2)32(52-25(6)45)34(54-38(48)27-14-11-10-12-15-27)37(55-39(49)28-16-13-17-42-19-28)40(8,9)36-33(53-36)22(3)35(41)47/h10-17,19-20,22,29-34,36-37H,2,18H2,1,3-9H3/t20-,22+,29+,30- 777.3 11479787 CHEMBL506248 BXGC0024472 24,24-Dimethyl-5alpha-cholesta-8-en-3beta-ol C29H50O NRIBXOJDVLJPNZ-DTIBMSLXSA-N O[C@H]1CC[C@]2(C(C1)CCC1=C2CC[C@]2(C1CCC2C(CCC(C(C)C)(C)C)C)C)C InChI=1S/C29H50O/c1-19(2)27(4,5)15-12-20(3)24-10-11-25-23-9-8-21-18-22(30)13-16-28(21,6)26(23)14-17-29(24,25)7/h19-22,24-25,30H,8-18H2,1-7H3/t20?,21?,22-,24?,25?,28-,29+/m0/s1 (3S,10S,13R)-10,13-dimethyl-17-(5,5,6-trimethylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 5316882 BXGC0024473 n.a C16H27NO10 MTXHSRQBZHUBTP-OUIBXEOXSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@](C#N)(CC)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H27NO10/c1-3-15(2,5-17)27-13-11(21)10(20)9(19)8(26-13)4-24-14-12(22)16(23,6-18)7-25-14/h8-14,18-23H,3-4,6-7H2,1-2H3/t8-,9-,10+,11-,12+,13+,14-,15+,16-/m1/s1 393.16 BXGC0024474 Juliflorine C40H75N3O2 CXJRPTPMONQAAD-TWELVPRFSA-N C[C@@H]1N[C@H](CCCCCCCCCCCC2=CC(CCCCCCCCC[C@@H]3CC[C@@H]([C@@H](N3)C)O)C3N(C2)CCC3)CC[C@@H]1O InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-4-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/t32-,33-,35?,36+,37+,38?,39-,40-/m0/s1 (2S,3S,6R)-6-[11-[8-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-1,2,3,5,8,8a-hexahydroindolizin-6-yl]undecyl]-2-methylpiperidin-3-ol 629.59 5318731 BXGC0024475 n.a C30H48O3 SQWGTCZAKRLFNW-FASGVRSGSA-N C[C@H]1C=C2[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@]2([C@H]2[C@H]1CC[C@@](C2)(C)C(=O)O)C)(C)CC[C@H](C4(C)C)O InChI=1S/C30H48O3/c1-18-16-23-28(5,20-17-27(4,25(32)33)12-8-19(18)20)13-10-22-29(6)15-11-24(31)26(2,3)21(29)9-14-30(22,23)7/h16,18-22,24,31H,8-15,17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,24+,27+,28-,29-,30+/m0/s1 456.36 BXGC0024476 Lantic acid C30H46O4 WFSVWMKYCNCEAW-IIZITKTLSA-N C[C@@H]1CC[C@]2(C([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@@]23CC[C@@](OC2)(C1(C)C)O)C(=O)O InChI=1S/C30H46O4/c1-18-9-12-28(24(31)32)14-13-26(5)20(23(28)19(18)2)7-8-22-27(26,6)11-10-21-25(3,4)30(33)16-15-29(21,22)17-34-30/h7,18-19,21-23,33H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21+,22+,23?,26-,27-,28+,29-,30-/m1/s1 470.34 10050418 CHEMBL2367497 BXGC0024477 n.a C9H14O6 RDJFMOKLERHSRJ-LKEWCRSYSA-N C[C@@]1(O)O[C@@H](CC(=O)[C@H]1O)C(=O)OCC InChI=1S/C9H14O6/c1-3-14-8(12)6-4-5(10)7(11)9(2,13)15-6/h6-7,11,13H,3-4H2,1-2H3/t6-,7+,9+/m0/s1 218.08 BXGC0024478 Tanshindiol A C18H16O5 TZHMQUSSYNZSTA-GOSISDBHSA-N OC[C@]1(O)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m1/s1 (6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 312.1 16730071 BXGC0024479 monomelittoside C15H22O10 WVHRUHMGDQLMBZ-KRWIWSHESA-N OCC1=C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C15H22O10/c16-4-6-3-8(18)15(22)1-2-23-13(9(6)15)25-14-12(21)11(20)10(19)7(5-17)24-14/h1-3,7-14,16-22H,4-5H2/t7-,8-,9+,10-,11+,12-,13+,14+,15-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-4a,5-dihydroxy-7-(hydroxymethyl)-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 362.12 11968396 BXGC0024480 alpha,alpha'-dihydroxy-2,5-difluoro-paraxylene C8H8F2O2 HZJCZHYTWNLVRT-UHFFFAOYSA-N OCc1cc(F)c(cc1F)CO InChI=1S/C8H8F2O2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2,11-12H,3-4H2 [2,5-difluoro-4-(hydroxymethyl)phenyl]methanol 174.05 22630192 BXGC0024481 (7Z)-hexadecenoate C16H30O2 PJHOFUXBXJNUAC-KTKRTIGZSA-M CCCCCCCC/C=C\CCCCCC(=O)[O-] InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18)/p-1/b10-9- (Z)-hexadec-7-enoate 253.22 77134721 BXGC0024482 n.a C37H64O15 NEIUMLTXPUQWMC-GGDCTBGHSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)CC(C)C)O)CO)O[C@]1(COC(=O)C(C)C)O[C@@H]([C@H]([C@@H]1OC(=O)C(C)C)O)CO InChI=1S/C37H64O15/c1-8-9-10-11-12-13-14-15-16-17-27(40)48-32-31(49-28(41)18-22(2)3)29(42)25(19-38)47-36(32)52-37(21-46-34(44)23(4)5)33(50-35(45)24(6)7)30(43)26(20-39)51-37/h22-26,29-33,36,38-39,42-43H,8-21H2,1-7H3/t25-,26-,29-,30-,31+,32+,33+,36-,37+/m1/ 748.42 BXGC0024483 vitexin-2''-O-glucoside C27H30O16 FHPGRJSWCJSVEN-LKEDUYRFSA-N OC[C@H]1O[C@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-15-18(34)20(36)22(38)26(40-15)43-25-21(37)19(35)16(8-29)41-27(25)42-23-13(33)5-11(31)17-12(32)6-14(39-24(17)23)9-1-3-10(30)4-2-9/h1-6,15-16,18-22,25-31,33-38H,7-8H2/t15-,16-,18-,19-,20+,21+,22-,25-,26+,27-/m1/s1 8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 610.15 102465037 BXGC0024484 3,5-dihydroxy-1,7-bis(3,4-dihydroxyphenyl)heptane C19H24O6 DACLCJIHILFMRQ-HUUCEWRRSA-N O[C@@H](C[C@@H](CCc1ccc(c(c1)O)O)O)CCc1ccc(c(c1)O)O InChI=1S/C19H24O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14-15,20-25H,1-2,5-6,11H2/t14-,15-/m1/s1 4-[(3R,5R)-7-(3,4-dihydroxyphenyl)-3,5-dihydroxyheptyl]benzene-1,2-diol 348.16 11131830 CHEMBL463545 BXGC0024485 n.a C34H32O12 JYHKRXOVGPPGFZ-VCDXIBAJSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c3c1O[C@H]([C@@H]3c1cc(O)cc(c1[C@H]([C@@H]2O)c1ccc(cc1)O)O)c1ccc(cc1)O InChI=1S/C34H32O12/c35-12-22-29(42)30(43)31(44)34(45-22)27-21(40)11-19-26-25(32(46-33(26)27)14-3-7-16(37)8-4-14)18-9-17(38)10-20(39)24(18)23(28(19)41)13-1-5-15(36)6-2-13/h1-11,22-23,25,28-32,34-44H,12H2/t22-,23-,25-,28-,29-,30+,31-,32+,34+/m1/s1 632.19 21606290 BXGC0024486 Panaxatriol C30H52O4 QFJUYMMIBFBOJY-ZHDFFEIUSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CCC1[C@@]1(C)CCCC(O1)(C)C)O InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18?,19-,20-,21-,22+,23+,24+,27-,28-,29-,30-/m1/s1 (3S,5R,6R,8R,9R,10R,12R,13R,14R)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 476.39 49789033 BXGC0024487 n.a C26H42O BKWBRNDZAJHCMT-LNSGLWQUSA-N O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@H](/C=C/C(C)C)C)C)C1)C InChI=1S/C26H42O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-8,17-18,20-24,27H,9-16H2,1-5H3/b7-6+/t18-,20-,21+,22+,23+,24+,25-,26+/m0/s1 370.32 BXGC0024488 (S)-Acetoin C4H8O2 ROWKJAVDOGWPAT-VKHMYHEASA-N CC(=O)[C@@H](O)C InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 (3S)-3-hydroxybutan-2-one 88.05 447765 HBS BXGC0024489 Licarin A C20H22O4 ITDOFWOJEDZPCF-FNINDUDTSA-N C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)O InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1 2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol 326.15 5281836 50303149 CHEMBL463526 BXGC0024490 Neocycasin C C20H36N2O17 FCXHJKPMEANTKH-PAMNUAOZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]([C@@H]2O)OCN=N(=O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C20H36N2O17/c1-22(33)21-5-34-18-14(31)16(10(27)7(3-24)35-18)39-20-15(32)17(11(28)8(4-25)37-20)38-19-13(30)12(29)9(26)6(2-23)36-19/h6-20,23-32H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16+,17+,18+,19+,20+/m1/s1 [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino-methyl-oxidoazanium 576.2 5320070 BXGC0024491 notoamide D C26H31N3O4 ZPTMKNVJQZMLNE-SSQYTKQRSA-N C=CC([C@]12Nc3c([C@]2(O)C[C@@H]2N1C(=O)[C@H]1N(C2=O)CCC1)ccc1c3C=CC(O1)(C)C)(C)C InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1 449.23 16127841 CHEMBL4105208 BXGC0024492 polygalolide B C20H20O8 TUVALGATKQAMFP-ADCCBGADSA-N COc1cc(C=C2C(=O)C3C[C@]45[C@@]([C@H]2OCC4)(O3)COC5=O)cc(c1O)OC InChI=1S/C20H20O8/c1-24-12-6-10(7-13(25-2)16(12)22)5-11-15(21)14-8-19-3-4-26-17(11)20(19,28-14)9-27-18(19)23/h5-7,14,17,22H,3-4,8-9H2,1-2H3/t14?,17-,19+,20+/m0/s1 388.12 101239053 BXGC0024493 n.a C35H46O20 FSBUXLDOLNLABB-BWGSQMITSA-N OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@H]([C@@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21-, 786.26 BXGC0024494 Desacylcynaropicrin C15H18O4 VPRPYNVJJXOFKZ-SNIKSBKOSA-N O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9-,10-,11-,12-,13+,14+/m0/s1 (3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 262.12 13943205 CHEMBL464877 BXGC0024495 ACANTHOSPERMAL A C23H30O8 UJBPJKIMHZUROX-FPPPUSSXSA-N O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C(O)(C)C)OC(=O)C(C)C)C(=C)C(=O)O2)/C InChI=1S/C23H30O8/c1-12(2)20(25)30-19-17-14(4)21(26)29-16(17)10-13(3)8-7-9-15(11-24)18(19)31-22(27)23(5,6)28/h9-12,16-19,28H,4,7-8H2,1-3,5-6H3/b13-10+,15-9-/t16-,17+,18+,19+/m1/s1 [(3aS,4S,5S,6E,10E,11aR)-6-formyl-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-hydroxy-2-methylpropanoate 434.19 21593572 BXGC0024496 2-O-(4-Hydroxy-cis-cinnamoyl)mesotartaric acid C13H12O8 INYJZRKTYXTZHP-QUQTYHIESA-N O=C(O[C@H]([C@@H](C(=O)O)O)C(=O)O)/C=C\c1ccc(cc1)O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3-/t10-,11+/m0/s1 (2S,3R)-2-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid 296.05 101742956 BXGC0024497 1-Octen-3-one, (E)- C15H20O FSBZDSXGWFRMCO-VAWYXSNFSA-N CCCCC(C(=O)/C=C/c1ccccc1)C InChI=1S/C15H20O/c1-3-4-8-13(2)15(16)12-11-14-9-6-5-7-10-14/h5-7,9-13H,3-4,8H2,1-2H3/b12-11+ (E)-4-methyl-1-phenyloct-1-en-3-one 216.15 5995948 BXGC0024498 MEXOLIDE C32H32O8 CAOMNZCNDRTZRQ-OWBHPGMISA-N COc1cc(OC)c2c(c1/C=C\C1(C)CCC(=CC1c1c(OC)cc(c3c1oc(=O)cc3)OC)C)oc(=O)cc2 InChI=1S/C32H32O8/c1-18-11-13-32(2,14-12-21-24(36-4)16-23(35-3)19-7-9-27(33)39-30(19)21)22(15-18)29-26(38-6)17-25(37-5)20-8-10-28(34)40-31(20)29/h7-10,12,14-17,22H,11,13H2,1-6H3/b14-12- 8-[(Z)-2-[2-(5,7-dimethoxy-2-oxochromen-8-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-5,7-dimethoxychromen-2-one 544.21 54598332 BXGC0024499 Chrysosplenol D C18H16O8 BYWLLSQTJBXAPV-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)O)O InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one 360.08 5280699 50412281 CHEMBL491366 BXGC0024500 Siaresinolic Acid C30H48O4 KFALHTDSQSJCFC-LLICELPBSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 12315525 CHEMBL495641 BXGC0024501 n.a C49H78O19 MQBKZJIWLUYLMU-RYKVXBDNSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@]5(C(=C[C@H]([C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@H](C5(C)C)O)OC)[C@@H]4CC(C(=O)C3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C49H78O19/c1-21-30(53)32(55)35(58)41(64-21)67-38-25(19-50)65-40(37(60)34(38)57)63-20-26-31(54)33(56)36(59)42(66-26)68-43(61)49-15-14-47(7)22(23(49)17-44(2,3)29(52)18-49)16-24(62-9)39-46(6)12-11-28(51)45(4,5)27(46)10-13-48(39,47)8/h16,21,23-28,30- 970.51 BXGC0024502 5-Hydroxy-1,7-diphenyl-3-heptanone C19H22O2 CCNKTMMNRPJQHV-UHFFFAOYSA-N OC(CC(=O)CCc1ccccc1)CCc1ccccc1 InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2 5-hydroxy-1,7-diphenylheptan-3-one 282.16 562075 CHEMBL488124 BXGC0024503 macluraxanthone C C23H24O6 INSDJDFCZJWKAI-UHFFFAOYSA-N C=CC(c1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1c(o2)c(O)c(cc1)O)(C)C InChI=1S/C23H24O6/c1-6-23(4,5)16-18(26)13(8-7-11(2)3)21-15(20(16)28)17(25)12-9-10-14(24)19(27)22(12)29-21/h6-7,9-10,24,26-28H,1,8H2,2-5H3 1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)xanthen-9-one 396.16 5353738 CHEMBL487991 BXGC0024504 n.a C31H50O4 OLFMGIZTWHFEJC-SJOOQERCSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)CO)O)C InChI=1S/C31H50O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28-,29+,30+,31+/m0/s1 486.37 BXGC0024505 n.a C102H72O66 ODTHIQPSWIHIHC-SUKPOAGBSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4[C@H](O)O[C@@H]5[C@@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)c(c(c3c3c4C(=O)O[C@@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@@H]5O[C@H]([C@@H](OC(=O) InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(136)163-82-79-47-17-152-92(140)25-12-44(65(124)71(130)52(25)51-24(95(143)160-79)9-39(111)61(120)70(51)129)155-77-29(10-40(112)62(121)75(77)134)99(147)168-87-84(165-90(138)21-5-35(107)58(117)36(108)6-2 2352.23 BXGC0024506 exocarpic acid C18H26O2 ACHMRCSARDWYGC-AATRIKPKSA-N CCCC/C=C/C#CC#CCCCCCCCC(=O)O InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,11-17H2,1H3,(H,19,20)/b6-5+ 274.19 5312684 CHEMBL2204412 BXGC0024507 beta-thujone C10H16O USMNOWBWPHYOEA-WEDXCCLWSA-N O=C1C[C@]2([C@H]([C@H]1C)C2)C(C)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1 (1S,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one 152.12 12304613 BXGC0024508 Gambiriin A2 C30H28O12 AAOPKIFUFWCDQZ-CXXWFMJBSA-N Oc1cc(O)c(c(c1)O)C[C@@H]([C@@H](c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27-,29-/m0/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(1R,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol 580.16 16203168 BXGC0024509 n.a C21H22O5 ORXQGKIUCDPEAJ-XFFZJAGNSA-N COc1cc(O)c(c(c1C(=O)/C=C\c1ccc(cc1)O)O)CC=C(C)C InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7- (Z)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 354.15 92852038 BXGC0024510 3alpha,25-Dihydroxytirucalla-8-ene-21-oic acid C30H50O4 OXLMQAKCNSYPEG-OFOIOPPSSA-N OC(=O)[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CCCC(O)(C)C InChI=1S/C30H50O4/c1-26(2,34)15-8-9-19(25(32)33)20-12-17-30(7)22-10-11-23-27(3,4)24(31)14-16-28(23,5)21(22)13-18-29(20,30)6/h19-20,23-24,31,34H,8-18H2,1-7H3,(H,32,33)/t19-,20-,23-,24+,28+,29-,30+/m0/s1 (2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid 474.37 102253060 BXGC0024511 n.a C17H26O9 JUJTUEBXXGRSJB-GWCUMYIGSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H](OC)OC2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H26O9/c1-3-9-10-4-12(22-2)23-6-8(10)7-24-16(9)26-17-15(21)14(20)13(19)11(5-18)25-17/h3,7,9-21H,1,4-6H2,2H3/t9-,10-,11-,12+,13-,14+,15-,16+,17+/m1/s1 374.16 BXGC0024512 n.a C48H74O19 AHBVZAPKRFWKDX-OKILQRBYSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@]5(C(=C[C@H]([C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CCC(=O)C5(C)C)O)[C@@H]4CC(C(=O)C3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H74O19/c1-20-29(53)31(55)34(58)40(63-20)66-37-24(18-49)64-39(36(60)33(37)57)62-19-25-30(54)32(56)35(59)41(65-25)67-42(61)48-14-13-46(7)21(22(48)16-43(2,3)28(52)17-48)15-23(50)38-45(6)11-10-27(51)44(4,5)26(45)9-12-47(38,46)8/h15,20,22-26,29-41, 954.48 BXGC0024513 norgestimate, ethinyl estradiol drug combination C23H31NO3.C20H24O2 GYMWQLRSSDFGEQ-ADRAWKNSSA-N C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O.O/N=C/1\CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C#C)OC(=O)C)CC InChI=1S/C23H31NO3.C20H24O2/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h2,14,18-21,26H,4,6-13H2,1,3H3;1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/b24-1 [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol 369.23 9571023 BXGC0024514 6,8-Di-C-methylmyricetin 4'-methyl ether C18H16O8 NSLVKGGYZYYMTB-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2c(C)c(O)c(c(c2c(=O)c1O)O)C InChI=1S/C18H16O8/c1-6-12(21)7(2)16-11(13(6)22)14(23)15(24)17(26-16)8-4-9(19)18(25-3)10(20)5-8/h4-5,19-22,24H,1-3H3 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-6,8-dimethylchromen-4-one 360.08 44259508 BXGC0024515 Isokurarinone C26H30O6 YLTPWCZXKJSORQ-UHFFFAOYSA-N COc1cc(O)ccc1C1CC(=O)c2c(O1)c(CC(C(=C)C)CC=C(C)C)c(cc2O)O InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 438.2 5318581 BXGC0024516 n.a C31H48O4 OKJJYRXMWBRXAY-HYRRTZFHSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@@]23CC[C@@](C1(C)C)(OC2)O)C)C InChI=1S/C31H48O4/c1-19-10-13-29(25(32)34-7)15-14-27(5)21(24(29)20(19)2)8-9-23-28(27,6)12-11-22-26(3,4)31(33)17-16-30(22,23)18-35-31/h8,19-20,22-24,33H,9-18H2,1-7H3/t19-,20+,22+,23+,24+,27-,28-,29+,30-,31+/m1/s1 484.36 BXGC0024517 norkurarinol C25H30O7 PFTQIVMILQKDQN-UHFFFAOYSA-N Oc1ccc(c(c1)O)C1CC(=O)c2c(O1)c(CC(C(=C)C)CCC(O)(C)C)c(cc2O)O InChI=1S/C25H30O7/c1-13(2)14(7-8-25(3,4)31)9-17-19(28)11-20(29)23-21(30)12-22(32-24(17)23)16-6-5-15(26)10-18(16)27/h5-6,10-11,14,22,26-29,31H,1,7-9,12H2,2-4H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2,3-dihydrochromen-4-one 442.2 12146484 BXGC0024518 2-[(1S,2S)-1-Hydroxy-2,4,6-Trimethyl-3-Oxo-1,2-Dihydroinden-5-Yl]Ethyl Hydrogen Sulfate C14H18O6S AJYKBYFVDNGNQI-ZANVPECISA-N Cc1cc2[C@@H](O)[C@@H](C(=O)c2c(c1CCOS(=O)(=O)O)C)C InChI=1S/C14H18O6S/c1-7-6-11-12(14(16)9(3)13(11)15)8(2)10(7)4-5-20-21(17,18)19/h6,9,13,15H,4-5H2,1-3H3,(H,17,18,19)/t9-,13-/m0/s1 2-[(1S,2S)-1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethyl hydrogen sulfate 314.08 54669844 CHEMBL1823116 BXGC0024519 2-carene C10H16 IBVJWOMJGCHRRW-RKDXNWHRSA-N CC1=C[C@@H]2[C@@H](CC1)C2(C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9-/m1/s1 (1R,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene 136.13 12302456 BXGC0024520 (1S,2R,4S,5R)-3,3-Dimethyl-5-hydroxybicyclo[2.2.1]heptane-2-methanol C10H18O2 AQVNARNOWAOMFF-JQCXWYLXSA-N OC[C@@H]1[C@@H]2C[C@H]([C@H](C1(C)C)C2)O InChI=1S/C10H18O2/c1-10(2)7-3-6(4-9(7)12)8(10)5-11/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9+/m0/s1 (1S,2R,4S,5R)-2-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-5-ol 170.13 102039329 BXGC0024521 n.a C31H36O10 XBLOXIMBZRFVEK-VDQSUPRESA-N C=C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H]2[C@](C(=O)[C@]1(C)O)(O)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)C=C(OC(=O)C)C(=O)C1(C)C InChI=1S/C31H36O10/c1-8-19-23(41-26(35)18-12-10-9-11-13-18)24-29(6)15-20(39-16(2)32)25(34)28(4,5)21(29)14-22(40-17(3)33)31(24,38)27(36)30(19,7)37/h8-13,15,19,21-24,37-38H,1,14H2,2-7H3/t19-,21-,22+,23+,24+,29-,30-,31-/m1/s1 568.23 BXGC0024522 MULTIGILIN C20H24O6 UQFKZAAOUCMTRM-NMEMHIFPSA-N C/C=C(\C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)/C InChI=1S/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,15+,16-,17-,20-/m0/s1 [(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate 360.16 14845451 CHEMBL462459 BXGC0024523 n.a C30H36O9 YDLIYKIYHNWUMX-LXAZFUCGSA-N COC(=O)[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@@H](O)[C@@]3([C@]([C@H]2Cc2c1cco2)(C)CC[C@@H](C3(C)C)OC(=O)c1ccccc1)O InChI=1S/C30H36O9/c1-16(31)38-24-23-19(15-20-18(12-14-37-20)22(23)27(34)36-5)29(4)13-11-21(28(2,3)30(29,35)25(24)32)39-26(33)17-9-7-6-8-10-17/h6-10,12,14,19,21-25,32,35H,11,13,15H2,1-5H3/t19-,21-,22+,23+,24+,25+,29+,30+/m0/s1 540.24 BXGC0024524 Quinquenoside Ja C54H92O23 HEPSDXHDKDLLOY-ADVPKDPBSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@ InChI=1S/C54H92O23/c1-22(2)11-10-14-54(9,77-48-42(69)39(66)43(29(21-57)74-48)75-47-41(68)37(64)34(61)27(19-55)72-47)24-12-16-52(7)32(24)25(58)17-30-51(6)15-13-31(59)50(4,5)45(51)26(18-53(30,52)8)71-49-44(38(65)35(62)28(20-56)73-49)76-46-40(67)36(63)33(60) (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-3,12-dihydr 1108.6 71473392 BXGC0024525 Loukacinol A C15H20O5 NKHXAWYICPEPTD-BXLXJSPXSA-N OC[C@@]12O[C@@]34O[C@@H]1C[C@H]([C@]2(C)[C@@]3(C)CC(=O)C(=C4)C)O InChI=1S/C15H20O5/c1-8-5-15-12(2,6-9(8)17)13(3)10(18)4-11(19-15)14(13,7-16)20-15/h5,10-11,16,18H,4,6-7H2,1-3H3/t10-,11-,12-,13-,14-,15-/m1/s1 280.13 10516855 CHEMBL449427 BXGC0024526 Scopine C8H13NO2 FIMXSEMBHGTNKT-UKKBYBOISA-N OC1C[C@@H]2[C@H]3[C@H]([C@H](C1)N2C)O3 InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4?,5-,6+,7-,8-/m0/s1 155.09 12110650 BXGC0024527 Evofolin C acetate C16H20O3 JJERETZMIHCJOC-SNAWJCMRSA-N CC(=O)OC/C=C/c1ccc(cc1)OCC=C(C)C InChI=1S/C16H20O3/c1-13(2)10-12-19-16-8-6-15(7-9-16)5-4-11-18-14(3)17/h4-10H,11-12H2,1-3H3/b5-4+ [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate 260.14 10611366 BXGC0024528 verminoside C24H28O13 MZQXNUBTVLKMLP-VXPVLMLZSA-N OC[C@H]1O[C@@H](O[C@H]2OC=CC3C2[C@]2(CO)O[C@@H]2[C@@H]3OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11?,14-,16?,17-,18+,19-,20-,21-,22-,23+,24+/m1/s1 [(1aR,2R,6R,6aR)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 524.15 11948660 50429450 CHEMBL462888 BXGC0024529 Undecenal C11H20O PANBRUWVURLWGY-KTKRTIGZSA-N CCCCCCCC/C=C\C=O InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3/b10-9- (Z)-undec-2-enal 168.15 6431019 BXGC0024530 5-hydroxy-2-nonylchromone C18H24O3 SNEHYEVNOARYTM-UHFFFAOYSA-N CCCCCCCCCc1cc(=O)c2c(o1)cccc2O InChI=1S/C18H24O3/c1-2-3-4-5-6-7-8-10-14-13-16(20)18-15(19)11-9-12-17(18)21-14/h9,11-13,19H,2-8,10H2,1H3 5-hydroxy-2-nonylchromen-4-one 288.17 365028 CHEMBL1976285 BXGC0024531 3-Hydroxybenzoate C7H6O3 IJFXRHURBJZNAO-UHFFFAOYSA-M [O-]c1cccc(c1)C(=O)O InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 3-carboxyphenolate 137.02 54675842 BXGC0024532 23-Aldehydepomolic acid C30H46O5 ZXRXQOHNSRCNHE-LTFXOGOQSA-N O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,17-18,20-23,32,35H,8-16H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 486.33 14314241 CHEMBL463636 BXGC0024533 marumoside A C14H19NO6 FBANEUHXMFEIRO-WBFOWJMUSA-N OC(=N)Cc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C14H19NO6/c1-7-11(17)12(18)13(19)14(20-7)21-9-4-2-8(3-5-9)6-10(15)16/h2-5,7,11-14,17-19H,6H2,1H3,(H2,15,16)/t7-,11-,12+,13+,14-/m0/s1 2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetamide 297.12 101794623 BXGC0024534 Sanggenone H C20H18O6 QPAKXSCQEJXHSW-UHFFFAOYSA-N Oc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C20H18O6/c1-20(2)6-5-11-13(22)4-3-12(19(11)26-20)16-9-15(24)18-14(23)7-10(21)8-17(18)25-16/h3-8,16,21-23H,9H2,1-2H3 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-8-yl)-2,3-dihydrochromen-4-one 354.11 21721850 BXGC0024535 mesaconitine C33H45NO11 XUHJBXVYNBQQBD-GQPWXMLZSA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31 631.3 16401314 BXGC0024536 3,5-Dimethyl-2-cyclohexen-1-one C8H12O NOQKKFBBAODEHN-UHFFFAOYSA-N CC1CC(=CC(=O)C1)C InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3 3,5-dimethylcyclohex-2-en-1-one 124.09 14291 BXGC0024537 E309 C27H46O2 GZIFEOYASATJEH-VHFRWLAGSA-N C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol 402.35 92094 CHEMBL1451395 BXGC0024538 lariciresinol C20H24O6 MHXCIKYXNYCMHY-SXGZJXTBSA-N OC[C@@H]1[C@@H](CO[C@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1 4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol 360.16 23815394 CHEMBL487997 BXGC0024539 Berkeleyamide A C18H25NO3 KACACYYTPVUKSL-UAGQMJEPSA-N O[C@H]([C@H]1C[C@@H](N=C1O)CC(C)C)CC(=O)Cc1ccccc1 InChI=1S/C18H25NO3/c1-12(2)8-14-10-16(18(22)19-14)17(21)11-15(20)9-13-6-4-3-5-7-13/h3-7,12,14,16-17,21H,8-11H2,1-2H3,(H,19,22)/t14-,16+,17-/m0/s1 (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one 303.18 44577362 50261541 CHEMBL466565 BXGC0024540 rosmaricine C20H27NO4 NFXKGLBUURRKEA-SGVSLTFPSA-N O=C1OC2[C@H]3C1(CCCC3(C)C)c1c(C2N)cc(c(c1O)O)C(C)C InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3/t13?,16?,17-,20?/m1/s1 345.19 5320998 BXGC0024541 (2R)-7,4'-Dihydroxy-5-Methoxy-8-Methylflavan C17H18O4 URQUSRJQNKCRCO-OAHLLOKOSA-N COc1cc(O)c(c2c1CC[C@@H](O2)c1ccc(cc1)O)C InChI=1S/C17H18O4/c1-10-14(19)9-16(20-2)13-7-8-15(21-17(10)13)11-3-5-12(18)6-4-11/h3-6,9,15,18-19H,7-8H2,1-2H3/t15-/m1/s1 (2R)-2-(4-hydroxyphenyl)-5-methoxy-8-methyl-3,4-dihydro-2H-chromen-7-ol 286.12 44479223 CHEMBL1080978 BXGC0024542 columbiananine C23H37NO5 WCEASIFXIDFWHE-VHNKBEDGSA-N CCN1C[C@]2(CO)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)OC InChI=1S/C23H37NO5/c1-4-24-10-21(11-25)6-5-17(29-3)23-13-7-12-15(28-2)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1 407.27 101600197 BXGC0024543 (24S)-24-Ethyl-5alpha-lanosta-9(11),25-dien-3beta-ol C32H54O NTZPAQLJAUNIKO-HOHUBLMVSA-N CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C32H54O/c1-10-23(21(2)3)12-11-22(4)24-15-19-32(9)26-13-14-27-29(5,6)28(33)17-18-30(27,7)25(26)16-20-31(24,32)8/h16,22-24,26-28,33H,2,10-15,17-20H2,1,3-9H3/t22-,23+,24-,26-,27+,28+,30-,31-,32+/m1/s1 (3S,5R,8S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 454.42 101630504 BXGC0024544 3,13-Diacetylaconitine C36H49NO12 IWNOBFLDQXJCDD-NNSXUSQFSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)OC(=O)C)O)[C@H](C[C@H]1OC(=O)C)OC InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(49-19(3)39)30(48-32(41)20-12-10-9-11-13-20)24(21)36(42,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30- 687.33 102025236 BXGC0024545 [(9R,10R)-8,8-Dimethyl-9-[(E)-2-Methylbut-2-Enoyl]Oxy-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] (E)-2-Methylbut-2-Enoate C24H26O7 PNTWXEIQXBRCPS-JLTIQLCOSA-N C/C=C(/C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)/C(=C/C)/C)(C)C)\C InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+/t20-,21-/m1/s1 [(9R,10R)-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate 426.17 5319252 CHEMBL71951 BXGC0024546 alpha-amyrenone C30H48O DIFWJJFSELKWGA-ULFFALGTSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CCC3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22+,23?,25+,27-,28+,29-,30-/m1/s1 (4aR,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one 424.37 124018 BXGC0024547 n.a C52H84O24 HCKUIVZXCXTBEH-JTHXSSJJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@ InChI=1S/C52H84O24/c1-21-39(73-42-36(65)31(60)25(57)17-69-42)35(64)38(67)43(71-21)74-40-32(61)26(58)18-70-45(40)76-46(68)52-12-11-47(2,3)13-23(52)22-7-8-28-48(4)14-24(56)41(75-44-37(66)34(63)33(62)27(16-53)72-44)51(19-54,20-55)29(48)9-10-49(28,5)50(22,6)1 1092.54 BXGC0024548 2-Phenyl-5-hexen-3-ol C12H16O GARLJACXJADDSW-UHFFFAOYSA-N C=CCC(C(c1ccccc1)C)O InChI=1S/C12H16O/c1-3-7-12(13)10(2)11-8-5-4-6-9-11/h3-6,8-10,12-13H,1,7H2,2H3 2-phenylhex-5-en-3-ol 176.12 571676 BXGC0024549 n.a C22H30O10 QGZUZAVJOCTPSJ-DZOXXQDRSA-N CC(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@]2(C)[C@@H]2[C@]3([C@@H]1OC(=O)[C@@H]([C@@]3(O)[C@H]([C@H]([C@@H]2O)O)C)O)C)O)C InChI=1S/C22H30O10/c1-7-6-10(24)16(27)20(4)11(7)14(31-9(3)23)18-21(5)15(20)13(26)12(25)8(2)22(21,30)17(28)19(29)32-18/h6,8,11-18,25-28,30H,1-5H3/t8-,11+,12+,13-,14+,15+,16+,17-,18+,20-,21-,22-/m0/s1 454.18 BXGC0024550 Ginsenoside RG1 C42H72O14 YURJSTAIMNSZAE-ZUJJWFDPSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4(C2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+, (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]ph 800.49 11115444 BXGC0024551 n.a C51H82O21 MDCUMTGKKLOMCW-JRJWFHKGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h 1030.53 BXGC0024552 n.a C17H20O9 VTMFDSJJVNQXLT-ZANUZUAWSA-N COc1cc(/C=C\C(=O)O[C@@H]2[C@H](O)C[C@@](C[C@H]2O)(O)C(=O)O)ccc1O InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3-/t11-,12-,15-,17+/m1/s1 368.11 BXGC0024553 Euscaphic Acid E C30H46O4 FDZUTRFWPZSBJC-ZPVDVGMHSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]13C=C[C@H]4[C@@]([C@]3(C1)CC2)(C)CC[C@@H]1[C@]4(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H46O4/c1-17-7-11-28(24(33)34)13-14-30-16-29(30,22(28)18(17)2)12-9-21-26(5)15-19(31)23(32)25(3,4)20(26)8-10-27(21,30)6/h9,12,17-23,31-32H,7-8,10-11,13-16H2,1-6H3,(H,33,34)/t17-,18+,19-,20+,21-,22-,23+,26+,27-,28+,29-,30-/m1/s1 470.34 49831544 CHEMBL1270549 BXGC0024554 D-luciferin C11H8N2O3S2 BJGNCJDXODQBOB-SSDOTTSWSA-N OC(=O)[C@H]1CSC(=N1)c1nc2c(s1)cc(cc2)O InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1 280 92934 ESJ 50440036 CHEMBL443738 BXGC0024555 (R)-(-)-2-Phenylpropionic acid C9H10O2 YPGCWEMNNLXISK-SSDOTTSWSA-N C[C@H](c1ccccc1)C(=O)O InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1 (2R)-2-phenylpropanoic acid 150.07 446626 GRO BXGC0024556 3beta-[2-O-[3-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]-beta-D-glucopyranosyloxy]-12alpha,16beta-dihydroxy-5alpha-cycloartane-24-one C48H80O19 DMKMRMXASRVCMD-WGSZBPTJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)C[C@H](O)[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C48H80O19/c1-20(2)22(52)9-8-21(3)31-23(53)14-45(6)28-11-10-27-44(4,5)30(12-13-47(27)19-48(28,47)15-29(54)46(31,45)7)65-43-40(36(59)33(56)25(17-50)64-43)67-42-38(61)39(34(57)26(18-51)63-42)66-41-37(60)35(58)32(55)24(16-49)62-41/h20-21,23-43,49-51, 960.53 46849017 CHEMBL1163141 BXGC0024557 n.a C30H46O6 GCZOSJDKEOTOHQ-MYTLGKMSSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@@]23[C@]1(CC[C@@]1([C@H]3[C@](C)(O)[C@@H](CC1)C)C(=O)O)C2)C)C InChI=1S/C30H46O6/c1-17-6-10-28(23(34)35)12-13-30-15-29(30,22(28)27(17,5)36)11-8-20-24(2)14-18(32)21(33)25(3,16-31)19(24)7-9-26(20,30)4/h8,11,17-22,31-33,36H,6-7,9-10,12-16H2,1-5H3,(H,34,35)/t17-,18-,19-,20-,21-,22-,24+,25+,26-,27-,28+,29-,30-/m1/s1 502.33 BXGC0024558 n.a C15H24 BUDWHMNUSAOQBI-SNPRPXQTSA-N C=C1CCC[C@@]2([C@@]31CC[C@@H]2C(C3)(C)C)C InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h12H,1,5-10H2,2-4H3/t12-,14+,15+/m1/s1 204.19 BXGC0024559 n.a C10H18 BWRHOYDPVJPXMF-IWSPIJDZSA-N C[C@@H]1CC[C@@H]2[C@@H](C1)C2(C)C InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1 (1R,4R,6R)-4,7,7-trimethylbicyclo[4.1.0]heptane 138.14 98052623 BXGC0024560 majoroside F5 C47H80O19 HJAUCZRAVQFECY-GBRBAAPOSA-N OC[C@H]1O[C@@H](O[C@@H]2CC3C([C@@]4(C2C(C)(C)C(CC4)O)C)C[C@@H](C2[C@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(/C=C/C(C(C)C)O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H80O19/c1-19(2)24(50)10-14-47(8,66-42-38(60)35(57)32(54)27(17-48)63-42)21-9-12-45(6)23-16-26(40-44(4,5)29(52)11-13-46(40,7)22(23)15-25(51)30(21)45)62-43-39(36(58)33(55)28(18-49)64-43)65-41-37(59)34(56)31(53)20(3)61-41/h10,14,19-43,48-60H,9,11- (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R,17S)-3,12-dihydroxy-17-[(E,2S)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-3-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradeca 948.53 6439207 BXGC0024561 (1S)-1-[(3,4-Dimethoxyphenyl)Methyl]-6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinoline C21H27NO4 KGPAYJZAMGEDIQ-KRWDZBQOSA-N COc1cc(ccc1OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1 (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline 357.19 73397 CHEMBL519894 BXGC0024562 Shionoside C C24H40O10 WMCBNRYIQQZLBT-XTAOQEDHSA-N O[C@@H]1[C@@H](CO[C@@H]2OC[C@@]3([C@H]2O)COC(O3)(C)C)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@@H]2CC[C@H](C1(C)C)C2 InChI=1S/C24H40O10/c1-22(2)13-6-5-12(7-13)14(22)8-29-20-18(27)17(26)16(25)15(33-20)9-30-21-19(28)24(10-31-21)11-32-23(3,4)34-24/h12-21,25-28H,5-11H2,1-4H3/t12-,13+,14-,15-,16-,17+,18-,19+,20-,21-,24+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methoxy]-6-[[(5S,8R,9R)-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-yl]oxymethyl]oxane-3,4,5-triol 488.26 10458213 BXGC0024563 n.a C40H42O12 PWNAVCKPQMPRAP-NPFKVVCJSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@@]2([C@@]([C@H]1OC(=O)C)(C)O)OC3(C)C)OC(=O)c1ccccc1 InChI=1S/C40H42O12/c1-23(41)47-30-32(51-36(45)27-20-14-9-15-21-27)38(5)29(49-34(43)25-16-10-7-11-17-25)22-28-31(50-35(44)26-18-12-8-13-19-26)40(38,52-37(28,3)4)39(6,46)33(30)48-24(2)42/h7-21,28-33,46H,22H2,1-6H3/t28-,29+,30+,31-,32+,33+,38-,39+,40-/m1/s1 714.27 101626236 BXGC0024564 Benzofuran-6-carbaldehyde C9H6O2 HLSNQZQSNWFXET-UHFFFAOYSA-N O=Cc1ccc2c(c1)occ2 InChI=1S/C9H6O2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-6H 1-benzofuran-6-carbaldehyde 146.04 14354086 BXGC0024565 n.a C22H26N2O4 DURZPTVMWVJYBB-TVTJTFRUSA-N COC(=O)[C@@]12CC[C@]34[C@H]5[C@@]2([C@H](CN5CCC3)C(=O)C4)c2c(N1)c(OC)ccc2 InChI=1S/C22H26N2O4/c1-27-16-6-3-5-13-17(16)23-21(19(26)28-2)9-8-20-7-4-10-24-12-14(15(25)11-20)22(13,21)18(20)24/h3,5-6,14,18,23H,4,7-12H2,1-2H3/t14-,18+,20-,21-,22+/m1/s1 382.19 BXGC0024566 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-8-Methoxychromen-4-One C16H12O7 FPSMUVCMXQTXND-UHFFFAOYSA-N COc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C16H12O7/c1-22-15-12(21)5-10(19)14-11(20)6-13(23-16(14)15)7-2-3-8(17)9(18)4-7/h2-6,17-19,21H,1H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one 316.06 5316843 50412286 CHEMBL476730 BXGC0024567 n.a C17H20O7 ZLDWFGIDAFLUQV-IAGOWNOFSA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(c(c1)OC)O InChI=1S/C17H20O7/c1-22-14-7-10(3-5-12(14)19)17(21)16(9-18)24-11-4-6-13(20)15(8-11)23-2/h3-8,16-21H,9H2,1-2H3/t16-,17-/m1/s1 336.12 BXGC0024568 Mudanpioside J C31H34O14 WQDKJKKWQBBKSZ-DYMNNOMASA-N COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-24(36)15-6-4-3-5-7-15)43-26-23(35)22(34)21(33)19(42-26)12-40-25(37)16-8-9-17(32)18(10-16)39-2/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/t19-,20-,21-,22+,23-,26+,27-,28+,29+,30-,31+/m 630.19 21593828 CHEMBL2205291 BXGC0024569 (1S,2R)-2-[(S)-Amino(Carboxy)Methyl]Cyclopropane-1-Carboxylic Acid C6H9NO4 GZOVEPYOCJWRFC-UZBSEBFBSA-N N[C@@H]([C@@H]1C[C@@H]1C(=O)O)C(=O)O InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4+/m1/s1 (1S,2R)-2-[(S)-amino(carboxy)methyl]cyclopropane-1-carboxylic acid 159.05 5310958 50220152 CHEMBL282842 BXGC0024570 n.a C13H22O4 REAWNMHCBIUKLZ-JQWIXIFHSA-N OC[C@H]1COC(=O)[C@@H]1C(=O)CCCCC(C)C InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12-/m0/s1 242.15 BXGC0024571 3-O-Beta-D-Glucopyranosyl-(1->4)-Alpha-L-Rhamnopyranosylcannogenin C35H52O14 HEPNJGVJOADIPJ-RCJHNZBJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H52O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,15-16,18-23,25-32,36,39-44H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+, (3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopen 696.34 23642401 CHEMBL399334 BXGC0024572 (+)-Terpinen-4-ol C10H18O WRYLYDPHFGVWKC-SNVBAGLBSA-N CC1=CC[C@](CC1)(O)C(C)C InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m1/s1 (1S)-4-methyl-1-propan-2-ylcyclohex-3-en-1-ol 154.14 2724161 BXGC0024573 12,15-Octadecadienoicacidmethylester C19H34O2 SQXLGHNKHZNVRT-AOSYACOCSA-N CC/C=C/C/C=C/CCCCCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8H,3,6,9-18H2,1-2H3/b5-4+,8-7+ methyl (12E,15E)-octadeca-12,15-dienoate 294.26 5365571 BXGC0024574 Tsugafolin C17H16O5 KFGFEKHSEPSVNO-UHFFFAOYSA-N COc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2OC)O InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3 7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 300.1 21721822 CHEMBL233063 BXGC0024575 kikkanol C C15H24O3 KAQCTOHOWHIWCT-AHDPXTMNSA-N O=CC1=CCC[C@]2([C@H]1C[C@@H](C(C)C)[C@H]([C@H]2O)O)C InChI=1S/C15H24O3/c1-9(2)11-7-12-10(8-16)5-4-6-15(12,3)14(18)13(11)17/h5,8-9,11-14,17-18H,4,6-7H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1 (4aS,5S,6R,7S,8aR)-5,6-dihydroxy-4a-methyl-7-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carbaldehyde 252.17 46173953 BXGC0024576 n.a C32H34O8 XNIZIBPYBUCVEU-OTBMBVFWSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1O[C@@H](C)C=C2)O)C InChI=1S/C32H34O8/c1-15(2)7-9-20-26-19(10-8-17(4)38-26)24(33)23-25(34)21-13-18-14-22-30(5,6)40-31(28(18)35,12-11-16(3)29(36)37)32(21,22)39-27(20)23/h7-8,10-11,13,17-18,22,33H,9,12,14H2,1-6H3,(H,36,37)/b16-11-/t17-,18+,22-,31-,32+/m0/s1 546.23 BXGC0024577 n.a C30H44O5 NGWKGSCSHDHHAJ-YYDBBHKUSA-N O=C1C=C2[C@@H]3C[C@@](C)(C(=O)O)C4C[C@]3(C)C(CC2([C@]2(C1[C@@]1(C)CCC(C(C1CC2)(C)C)O)C)C)O4 InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22?,23?,26-,27-,28+,29+,30?/m0/s1 484.32 5319050 BXGC0024578 n.a C10H18O2 HZHJGFRDKJPQPV-NXEZZACHSA-N C=C[C@](CC[C@H](C(=C)C)O)(O)C InChI=1S/C10H18O2/c1-5-10(4,12)7-6-9(11)8(2)3/h5,9,11-12H,1-2,6-7H2,3-4H3/t9-,10-/m1/s1 170.13 BXGC0024579 n.a C35H54O7 ZEKSGJIGZCPSAN-ZDTJGKAWSA-N C[C@@H](CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)/C(=C/CCC1=CC[C@H](C[C@@H]1O)C(=C)C)/C)CCCC1=CC[C@@H](CC1)C(=C)C InChI=1S/C35H54O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29-33,35-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27+,29-,30+,31-,32+,33-,35-/m1/s 586.39 BXGC0024580 n.a C27H28O15 LHCJLSKIWIBRCP-HKKPANJQSA-N O=C(C[C@](CC(=O)O)(O)C)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C27H28O15/c1-10-23(41-18(34)9-27(2,38)8-17(32)33)21(36)22(37)26(39-10)42-25-20(35)19-15(31)6-12(28)7-16(19)40-24(25)11-3-4-13(29)14(30)5-11/h3-7,10,21-23,26,28-31,36-38H,8-9H2,1-2H3,(H,32,33)/t10-,21-,22+,23-,26-,27-/m0/s1 592.14 BXGC0024581 n.a C25H24O6 RXJKTROWIPFDFX-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)C InChI=1S/C25H24O6/c1-13(2)5-7-15-22(29)21-19(28)12-20(14-6-8-17(26)18(27)11-14)30-24(21)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-27,29H,7H2,1-4H3 420.16 BXGC0024582 PHYSALIN Y C28H32O10 AMFDIHDGEZLBRP-INTHQURXSA-N O[C@@H]1CC(=O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(O)C(=O)O[C@@]4([C@@]52O[C@@]23OC[C@@H]3[C@@]([C@@H]5C2=O)(C)C[C@H]4OC3=O)C)C1)C InChI=1S/C28H32O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-16(23)21(32)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)22(33)37-25/h4,13-16,18-19,29,34H,5-11H2,1-3H3/t13-,14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1 528.2 44577483 CHEMBL503428 BXGC0024583 Isorhodeasapogenin C27H44O4 NCLLSOCDVMFDSK-XSSAKHEISA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 432.32 52931443 BXGC0024584 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-IGLSILTESA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)C[C@H]([C@@]24C(O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15?,17+,18+,19-,20-/m1/s1 424.14 102004390 BXGC0024585 n.a C41H30O28 WUTXIOAKRFKQHK-BWPKHYERSA-N OC(=O)/C=C(/[C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)\C(=O)O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-6,18,23,31-34, 970.09 21672436 BXGC0024586 n.a C41H30O28 WUTXIOAKRFKQHK-BWPKHYERSA-M OC(=O)/C=C(/[C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)\C(=O)O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc([O-])c(c(c1)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-6,18,23,31-34, 969.08 21672435 BXGC0024587 Ammirin C14H12O3 VMWUHWZFDITAOL-LLVKDONJSA-N CC(=C)[C@H]1Cc2c(O1)cc1c(c2)ccc(=O)o1 InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3/t11-/m1/s1 (2R)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one 228.08 759292 50404363 CHEMBL306543 BXGC0024588 aglinin A C30H50O5 UTPZDJKEZVYWGA-KWGMKSPHSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CCC(O1)(O)C(O)(C)C)C)C(=C)C InChI=1S/C30H50O5/c1-19(2)20-11-16-28(7)23(26(20,5)14-13-24(31)32)10-9-21-22(12-15-27(21,28)6)29(8)17-18-30(34,35-29)25(3,4)33/h20-23,33-34H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,26-,27+,28+,29-,30?/m0/s1 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid 490.37 15887718 BXGC0024589 germacrene A C15H24 XMRKUJJDDKYUHV-SJRHNVSNSA-N C/C/1=C\CC/C(=C/CC(CC1)C(=C)C)/C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+ (1E,5E)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene 204.19 5835162 BXGC0024590 5-epi-Vibsanin K C25H36O7 IWBJGUXNIZBHTO-YYDJBVLTSA-N OOC(/C=C/C[C@@]1(C)CC=C(C(=O)[C@@H]([C@@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)(C)C InChI=1S/C25H36O7/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)32-30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21+,25+/m1/s1 [(E)-2-[(1S,2S,7R)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 448.25 10863262 BXGC0024591 Oleamide C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=N)O InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- (Z)-octadec-9-enamide 281.27 5283387 23028 CHEMBL15927 BXGC0024592 Oxyphyllone C C14H20O2 XUPOXAWUFYMMTR-BIGNPOOSSA-N CC([C@H]1CCC(=O)C2=C1[C@@H]1O[C@@]1(CC2)C)C InChI=1S/C14H20O2/c1-8(2)9-4-5-11(15)10-6-7-14(3)13(16-14)12(9)10/h8-9,13H,4-7H2,1-3H3/t9-,13+,14-/m1/s1 (1aR,7R,7bS)-1a-methyl-7-propan-2-yl-2,3,5,6,7,7b-hexahydronaphtho[1,2-b]oxiren-4-one 220.15 44255203 BXGC0024593 caprariolide B C15H18O3 YDUFVPKWFQXSAZ-HFAKWTLXSA-N C[C@@H]1CC(=C[C@@]2(C1)OC(=O)[C@@H](C2)C)c1cocc1 InChI=1S/C15H18O3/c1-10-5-13(12-3-4-17-9-12)8-15(6-10)7-11(2)14(16)18-15/h3-4,8-11H,5-7H2,1-2H3/t10-,11-,15+/m1/s1 246.13 10610434 CHEMBL488191 BXGC0024594 Gypenoside XXVIII C39H64O13 GVBDPCPLRGCHQH-QLRGAEDESA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)CCC2(C3CCC3C2(C)CCC3C(CCC=C(C)C)O)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-20(2)6-5-7-25(43)23-12-14-37(3)24(23)8-9-28-38(37,4)13-10-21-16-22(11-15-39(21,28)19-42)49-36-34(32(47)30(45)27(18-41)51-36)52-35-33(48)31(46)29(44)26(17-40)50-35/h6,19,21-36,40-41,43-48H,5,7-18H2,1-4H3/t21?,22?,23?,24?,25?,26-,27-,2 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(1-hydroxy-5-methylhex-4-enyl)-8,14-dimethyl-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene- 740.43 5317936 BXGC0024595 Hydroginkgolic acid (2TMS) C28H52O3Si2 DBCCHENOJSNWKO-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1cccc(c1C(=O)O[Si](C)(C)C)O[Si](C)(C)C InChI=1S/C28H52O3Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-23-21-24-26(30-32(2,3)4)27(25)28(29)31-33(5,6)7/h21,23-24H,8-20,22H2,1-7H3 trimethylsilyl 2-pentadecyl-6-trimethylsilyloxybenzoate 492.35 91745705 BXGC0024596 (R)-2-(Methylamino)-5-[(R)-1-(1H-indol-3-yl)ethyl]-2-oxazolin-4-one C14H15N3O2 GNTVWGDQPXCYBV-PRHODGIISA-N CN=C1N=C([C@H](O1)[C@@H](c1c[nH]c2c1cccc2)C)O InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12-/m1/s1 (5R)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one 257.12 136502444 CHEMBL3247565 BXGC0024597 Gnoscopine C22H23NO7 AKNNEGZIBPJZJG-ZWKOTPCHSA-N COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m0/s1 (3R)-6,7-dimethoxy-3-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one 413.15 262535 BXGC0024598 3,4-Didehydroglabridin C20H18O4 DGKSRSQXQWIQTH-UHFFFAOYSA-N Oc1ccc(c(c1)O)C1=Cc2c(OC1)c1C=CC(Oc1cc2)(C)C InChI=1S/C20H18O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-10,21-22H,11H2,1-2H3 4-(8,8-dimethyl-2H-pyrano[2,3-f]chromen-3-yl)benzene-1,3-diol 322.12 102119815 CHEMBL4098627 BXGC0024599 Quinosuaveoline B C17H17NO5 OXDIHTWLYDWMMZ-CQSZACIVSA-N COc1c2cc3OC[C@@H](Oc3cc2nc2c1cco2)C(O)(C)C InChI=1S/C17H17NO5/c1-17(2,19)14-8-22-12-6-10-11(7-13(12)23-14)18-16-9(4-5-21-16)15(10)20-3/h4-7,14,19H,8H2,1-3H3/t14-/m1/s1 315.11 25157869 CHEMBL574554 BXGC0024600 Flemiphilippinin E C30H32O5 RREXXCHIBJFPKH-UHFFFAOYSA-N C=CC(C1=Cc2c(OC1(C)C)c(CC=C(C)C)c1c(c2O)c(=O)c(co1)c1ccc(cc1)O)(C)C InChI=1S/C30H32O5/c1-8-29(4,5)23-15-21-25(32)24-26(33)22(18-10-12-19(31)13-11-18)16-34-28(24)20(14-9-17(2)3)27(21)35-30(23,6)7/h8-13,15-16,31-32H,1,14H2,2-7H3 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 472.22 73355670 50442398 CHEMBL2442949 BXGC0024601 hexamethylcyclotrisiloxane C6H18O3Si3 HTDJPCNNEPUOOQ-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](O1)(C)C InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3 2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6-trioxatrisilinane 222.06 10914 CHEMBL3182063 BXGC0024602 arjunetin C36H58O10 IGWNEOKIHCAVIU-FZFZDMCWSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@@H]3C3=CC[C@@H]4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(CO)C[C@@H]([C@H](C2(C)C)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-31(2)11-13-35(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-33(5)19(20(35)15-31)7-8-24-34(33,6)10-9-23-32(3,4)28(43)21(39)16-36(23,24)18-38/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22-,23?,24-,25-,26+,27-,28-,29+,33-,34-,35+,36-/m1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,11S,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 650.4 3052779 BXGC0024603 difengpiol A C19H26O6 RAROOKDBJRIINZ-UIBIWLFHSA-N OCCCc1cc2[C@H](CO)[C@H](Oc2c(c1)OC)C1=C[C@@H]([C@@H](CC1)O)O InChI=1S/C19H26O6/c1-24-17-8-11(3-2-6-20)7-13-14(10-21)18(25-19(13)17)12-4-5-15(22)16(23)9-12/h7-9,14-16,18,20-23H,2-6,10H2,1H3/t14-,15+,16-,18+/m0/s1 (1R,2S)-4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]cyclohex-3-ene-1,2-diol 350.17 46834275 CHEMBL1096427 BXGC0024604 Phytic Acid C6H18O24P6 IMQLKJBTEOYOSI-UHFFFAOYSA-N OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate 659.86 890 CHEMBL2005481 BXGC0024605 Macluraxanthone C23H22O6 XRVLGJCHUWXTDX-UHFFFAOYSA-N C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3 5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one 394.14 5281646 50378020 CHEMBL478960 BXGC0024606 2-keto palmitic acid C16H30O3 ZVNHILZUTNYFGT-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)C(=O)O InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h2-14H2,1H3,(H,18,19) 2-oxohexadecanoic acid 270.22 5282996 BXGC0024607 n.a C31H40O9 HLNMELUUOTWQDF-BRJVRDAOSA-N COC(=O)CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C31H40O9/c1-17(32)38-27-26(18-5-8-24(34)37-16-18)30(3)14-12-21-22(31(30)28(27)40-31)7-6-19-15-20(11-13-29(19,21)2)39-25(35)10-9-23(33)36-4/h5,8,16,19-22,26-28H,6-7,9-15H2,1-4H3/t19-,20+,21+,22-,26+,27-,28-,29+,30-,31-/m1/s1 556.27 BXGC0024608 n.a C27H28O12 TZEZGIIUCUXAOE-RIZVPTLGSA-N CC(=O)/C=C/c1ccc(c(c1)OO[C@@H]1[C@@H](O)C[C@@](C[C@@H]1OOc1cc(/C=C/C(=O)C)ccc1O)(O)C(=O)O)O InChI=1S/C27H28O12/c1-15(28)3-5-17-7-9-19(30)22(11-17)36-38-24-14-27(35,26(33)34)13-21(32)25(24)39-37-23-12-18(6-4-16(2)29)8-10-20(23)31/h3-12,21,24-25,30-32,35H,13-14H2,1-2H3,(H,33,34)/b5-3+,6-4+/t21-,24-,25+,27-/m0/s1 544.16 BXGC0024609 2,4,6,6-Tetramethyl-3(6H)-pyridinone C9H13NO TWOMTDIVYXTJET-UHFFFAOYSA-N CC1=CC(C)(C)N=C(C1=O)C InChI=1S/C9H13NO/c1-6-5-9(3,4)10-7(2)8(6)11/h5H,1-4H3 2,4,6,6-tetramethylpyridin-3-one 151.1 21775038 BXGC0024610 Pterolinus B C16H14O4 CQFHUONRLJIEPG-UHFFFAOYSA-N COc1cc2oc(c(c2cc1O)C)c1ccc(cc1)O InChI=1S/C16H14O4/c1-9-12-7-13(18)15(19-2)8-14(12)20-16(9)10-3-5-11(17)6-4-10/h3-8,17-18H,1-2H3 2-(4-hydroxyphenyl)-6-methoxy-3-methyl-1-benzofuran-5-ol 270.09 53262811 CHEMBL1801599 BXGC0024611 Verimol A C18H20O5 MHJLKHNHGMUAPQ-YVEFUNNKSA-N COc1ccc(cc1)C(=O)O[C@H]([C@H](c1ccc(cc1)OC)O)C InChI=1S/C18H20O5/c1-12(17(19)13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3/t12-,17+/m0/s1 [(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate 316.13 10734180 BXGC0024612 n.a C30H48O4 LRSOAEKMGBDUQF-KGJJDTDOSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)CC(=O)[C@@]1([C@H]3CC(C)(C)CC1)[C@H](O2)O)C)C InChI=1S/C30H48O4/c1-24(2)14-15-29-20(16-24)30(34-23(29)33)13-9-19-26(5)11-10-21(31)25(3,4)18(26)8-12-27(19,6)28(30,7)17-22(29)32/h18-21,23,31,33H,8-17H2,1-7H3/t18-,19+,20+,21-,23-,26-,27+,28-,29+,30-/m0/s1 472.36 BXGC0024613 Valerianine C11H15NO ZRJLCVQCZVXUFB-QMMMGPOBSA-N COCc1cncc2c1CC[C@@H]2C InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1 (7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine 177.12 442555 BXGC0024614 Przewalskin C18H24O2 RHXIVZRYHFCBDN-BQFCYCMXSA-N Cc1cc2[C@H]3OC[C@@]4(c2cc1O)[C@@H](C3)C(C)(C)CCC4 InChI=1S/C18H24O2/c1-11-7-12-13(8-14(11)19)18-6-4-5-17(2,3)16(18)9-15(12)20-10-18/h7-8,15-16,19H,4-6,9-10H2,1-3H3/t15-,16-,18-/m0/s1 272.18 14139389 BXGC0024615 (3S)-7-hydroxy-3-(2-hydroxy-4,5-dimethoxy-phenyl)chroman-4-one C17H16O6 ZYXYMRVGBSMJHI-LBPRGKRZSA-N COc1cc(c(cc1OC)O)[C@@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C17H16O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-7,12,18-19H,8H2,1-2H3/t12-/m0/s1 (3R)-7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one 316.09 11197856 CHEMBL468449 BXGC0024616 n.a C68H52O42 UFKHJTCACUOKON-ZWHKBRLASA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OC[C@H]4O[C@H](CC[C@@H]4OC(=O)c4c(c3c(c2O)O)c(O)c(c(c4)O)O)OC(=O)c2cc(O)c(c(c2)O)O)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C68H52O42/c69-26-3-18(4-27(70)45(26)81)60(92)100-17-41-57(58(108-62(94)20-7-30(73)47(83)31(74)8-20)59(109-63(95)21-9-32(75)48(84)33(76)10-21)68(105-41)110-64(96)22-11-34(77)49(85)35(78)12-22)107-67(99)25-14-37(80)51(87)55(91)56(25)103-39-15-24-44 1540.19 BXGC0024617 arnebifuranone C18H20O5 AROFVSZVAKNDAP-XGICHPGQSA-N COC1=C(OC)C(=O)C=C(C1=O)C/C(=C\CCc1cocc1)/C InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3/b12-5- 5-[(Z)-5-(furan-3-yl)-2-methylpent-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione 316.13 6438590 BXGC0024618 2,3,3-trimethyl-non-4-ene C12H24 PHLRMLKPHZLDKR-UHFFFAOYSA-N CCCCC=CC(C(C)C)(C)C InChI=1S/C12H24/c1-6-7-8-9-10-12(4,5)11(2)3/h9-11H,6-8H2,1-5H3 2,3,3-trimethylnon-4-ene 168.19 549575 BXGC0024619 histidine C6H10N4O UMMQVDUMUMBTAV-YFKPBYRVSA-P OC(=[NH2+])[C@@H]([NH3+])Cc1cnc[nH]1 InChI=1S/C6H10N4O/c7-5(6(8)11)1-4-2-9-3-10-4/h2-3,5H,1,7H2,(H2,8,11)(H,9,10)/p+2/t5-/m0/s1 [(2S)-1-amino-3-(1H-imidazol-3-ium-5-yl)-1-oxopropan-2-yl]azanium 156.1 49786167 BXGC0024620 jacobine C18H25NO6 IAPHXJRHXBQDQJ-OCUBZGOOSA-N O=C1OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@]2(C[C@H]([C@@]1(C)O)C)O[C@H]2C InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18-/m1/s1 351.17 102090387 BXGC0024621 Lespecyrtin E2 C30H32O5 NTMZAWZAUXOLLI-LVXARBLLSA-N CC(=CCc1c2[C@@H]3COc4c([C@@H]3Oc2c2c(c1O)OC(C=C2)(C)C)cc1c(c4)OC(C=C1)(C)C)C InChI=1S/C30H32O5/c1-16(2)7-8-18-24-21-15-32-23-14-22-17(9-11-29(3,4)34-22)13-20(23)26(21)33-27(24)19-10-12-30(5,6)35-28(19)25(18)31/h7,9-14,21,26,31H,8,15H2,1-6H3/t21-,26-/m0/s1 472.22 25208755 CHEMBL551303 BXGC0024622 n.a C22H26O5 DCKUODDYBYSEKX-WOJGMQOQSA-N CC(=O)OC/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/CCC=C(C)C InChI=1S/C22H26O5/c1-15(2)7-5-9-18(14-26-17(4)23)11-12-25-20-13-21(24)27-19-10-6-8-16(3)22(19)20/h6-8,10-11,13H,5,9,12,14H2,1-4H3/b18-11+ 370.18 BXGC0024623 n.a C30H48O5 RWNHLTKFBKYDOJ-KHQNHBDZSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21-,22+,23-,26-,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 38349948 BXGC0024624 3,7-dimethyloct-6-en-3-ol C10H20O JRTBBCBDKSRRCY-UHFFFAOYSA-N CCC(CCC=C(C)C)(O)C InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3 3,7-dimethyloct-6-en-3-ol 156.15 86749 CHEMBL3183324 BXGC0024625 Lyoniol A C22H34O7 ASDPUXKPNOGLSZ-UHFFFAOYSA-N CC(=O)OC1C(O)C23CC(C(C2)(C)O)CCC3C(C2C1(O)C(C)(C)C1C2O1)(C)O InChI=1S/C22H34O7/c1-10(23)28-17-15(24)21-8-11(19(4,25)9-21)6-7-12(21)20(5,26)14-13-16(29-13)18(2,3)22(14,17)27/h11-17,24-27H,6-9H2,1-5H3 410.23 10386869 BXGC0024626 n.a C48H82O18 ZRBFCAALKKNCJG-KYIKRENOSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@]([C@@H]3CC[C@@]4([C@H]3[C@@H](O)C[C@@H]3[C@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)(CCC=C(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H 946.55 BXGC0024627 n.a C23H28O8 AEHBVQHJSNELOD-VHPWJVAPSA-N COc1cc(cc(c1OC)O)[C@H]([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(24)21(29-5)17(8-13)26-2)14-9-18(27-3)22(30-6)19(10-14)28-4/h7-10,12,15,20,24H,11H2,1-6H3/t12-,15+,20-/m0/s1 432.18 BXGC0024628 n.a C12H16N2 ZYVJZJFILSIGPS-CMPLNLGQSA-N CN1CC[C@@H]2[C@@H](C1)Nc1c2cccc1 InChI=1S/C12H16N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,10,12-13H,6-8H2,1H3/t10-,12+/m0/s1 (4aS,9aS)-2-methyl-1,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole 188.13 BXGC0024629 n.a C33H54O10 WBEGQJNBXSJMCJ-FAQLCTOPSA-N OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)C[C@H]3[C@@]2(C)[C@H]2CC[C@@]4([C@H]([C@H]2CC3)C[C@@H]2[C@H]4[C@@H](C)[C@@]3(O2)CC[C@@H](CO3)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H54O10/c1-15-7-10-33(40-14-15)16(2)24-22(43-33)12-20-18-6-5-17-11-21(35)25(36)29(32(17,4)19(18)8-9-31(20,24)3)42-30-28(39)27(38)26(37)23(13-34)41-30/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,17-,18-,19-,20-,21+,22+,23-,24+,25-,26-,27+,28-,29-,30+,31 610.37 BXGC0024630 3beta-Hydroxycedrene C15H24O CLLPJTJAWPETTB-JYKNGBAOSA-N O[C@@H]1C[C@@H]2[C@@]3([C@@H]1C)CC=C([C@@H](C2(C)C)C3)C InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12-,13+,15+/m1/s1 220.18 15215015 BXGC0024631 stemonidine C19H29NO5 TZPKEJFBTXRNTK-OSPICLMDSA-N CO[C@H]1CCCN2[C@@H]([C@]31OC(=O)[C@H](C3)C)CC[C@H]2[C@H]1OC(=O)[C@H](C1)C InChI=1S/C19H29NO5/c1-11-9-14(24-17(11)21)13-6-7-15-19(10-12(2)18(22)25-19)16(23-3)5-4-8-20(13)15/h11-16H,4-10H2,1-3H3/t11-,12-,13-,14-,15+,16-,19+/m0/s1 (3S,3'S,8S,9R,9aR)-8-methoxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one 351.2 24721470 BXGC0024632 (4S)-6beta-Hydroxy-4beta-methoxy-3,4abeta,5beta-trimethyl-4a,5,6,7,8,8abeta,9,9aalpha-octahydronaphtho[2,3-b]furan-2(4H)-one C16H24O4 OBOOZVIHEDVWHF-CXILWOGNSA-N CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O InChI=1S/C16H24O4/c1-8-13-12(20-15(8)18)7-10-5-6-11(17)9(2)16(10,3)14(13)19-4/h9-12,14,17H,5-7H2,1-4H3/t9-,10+,11-,12+,14+,16+/m0/s1 (4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one 280.17 10107719 BXGC0024633 Pasakbumin C C20H26O9 PKICXNXDFYYYGH-RDOOIUNWSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@](O)(OC4)[C@@H]([C@H]3C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14+,16-,17-,18-,19+,20-/m1/s1 410.16 49798944 CHEMBL1171670 BXGC0024634 (3R)-3-methyloxolan-2-one C5H8O2 QGLBZNZGBLRJGS-SCSAIBSYSA-N O=C1OCC[C@H]1C InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3/t4-/m1/s1 (3R)-3-methyloxolan-2-one 100.05 638758 BXGC0024635 n.a C61H98O37S3 PWPNAAMMRVLOTJ-FQUXLIHNSA-K CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](C)O[C@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3[C@@H](OC[C@H]([C@@H]3O)OS(=O)(=O)[O-])O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]3[C@@H]4CC[C@]45[C@@]3(C)CC[C@]5(O)[C@]([C@H](OC4=O) InChI=1S/C61H98O37S3/c1-25(2)11-14-36-59(9,97-27(4)62)61(73)20-19-58(8)29-12-13-34-56(5,6)35(16-17-57(34,7)28(29)15-18-60(58,61)55(72)92-36)91-53-48(40(67)33(22-85-53)98-101(80,81)82)96-54-49(95-50-41(68)37(64)30(63)21-84-50)42(69)45(26(3)88-54)93-52-44(7 1515.47 BXGC0024636 5-Undecene C11H22 NGCRXXLKJAAUQQ-PKNBQFBNSA-N CCCCC/C=C/CCCC InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h9,11H,3-8,10H2,1-2H3/b11-9+ (E)-undec-5-ene 154.17 5364447 BXGC0024637 Letestuianin C C19H20O4 KTRRXJQAOOYSDA-UHFFFAOYSA-N O=C(CC(=O)CCc1ccc(cc1)O)CCc1ccc(cc1)O InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2 1,7-bis(4-hydroxyphenyl)heptane-3,5-dione 312.14 9796792 50433754 CHEMBL443146 BXGC0024638 Eriodictiol C15H12O6 SBHXYTNGIZCORC-CYBMUJFWSA-N Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m1/s1 (2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 373261 CHEMBL1975989 BXGC0024639 cyclohexane. C14H26 CPBZARXQRZTYGI-UHFFFAOYSA-N C1CCC(CC1)CCCC1CCCC1 InChI=1S/C14H26/c1-2-7-13(8-3-1)11-6-12-14-9-4-5-10-14/h13-14H,1-12H2 3-cyclopentylpropylcyclohexane 194.2 236409 BXGC0024640 n.a C53H80N10O14 VJNXGGVCMFEVSM-JECRQMIOSA-M CCCC(=N[C@H](C(=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)[O-])N=C(O)[C@H](CC(=N)O)N=C(O)CN=C([C@@H](N=C(CC(=O)[C@H](N=C([C@H]2N(C1=O)C[C@H](C2)C)O)CC(C)C)O)CC(C)C)O)O)[C@H](CC)C)O InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)7 1079.58 BXGC0024641 Methyl (1R)-1-Hydroxy-7-(Hydroxymethyl)-1,4A,5,7A-Tetrahydrocyclopenta[C]Pyran-4-Carboxylate C11H14O5 AZKVWQKMDGGDSV-LKXRVVKTSA-N COC(=O)C1=CO[C@H](C2C1CC=C2CO)O InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7?,9?,11-/m1/s1 methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 226.08 44144320 CHEMBL1317787 BXGC0024642 triptotriterpenic acid C C30H48O4 IWVWTVWLRSUYNC-YLOASUEESA-N OC(=O)[C@@H]1C[C@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23-,24-,27-,28-,29+,30+/m0/s1 (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid 472.36 21672627 50242249 CHEMBL461696 BXGC0024643 Deoxygaudichaudione A C33H40O6 RSEDLTQQPIAJFA-MVCZHFERSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C33H40O6/c1-17(2)9-11-21-26(34)22(12-10-18(3)4)29-25(27(21)35)28(36)23-15-20-16-24-31(7,8)39-32(30(20)37,14-13-19(5)6)33(23,24)38-29/h9-10,13,15,20,24,34-35H,11-12,14,16H2,1-8H3/t20-,24+,32+,33-/m1/s1 532.28 101389904 BXGC0024644 Aristolene C15H24 FOBXOZMHEKILEY-PBOSXPJTSA-N C[C@@H]1CCCC2=CC[C@@H]3[C@H]([C@@]12C)C3(C)C InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h8,10,12-13H,5-7,9H2,1-4H3/t10-,12-,13+,15+/m1/s1 (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene 204.19 12309878 BXGC0024645 10,12-Octadecadiynoic acid C18H28O2 WNNYSRHBDYRXCH-UHFFFAOYSA-N CCCCCC#CC#CCCCCCCCCC(=O)O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,10-17H2,1H3,(H,19,20) octadeca-10,12-diynoic acid 276.21 522487 BXGC0024646 Eurycomalide B C19H24O6 GAVAUJBDPWVDRK-MDRFCZBNSA-N O[C@H]1C=C(C)C2=CC(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5-6,8,10,12-16,20,22-23H,1-4H3/t8-,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1 348.16 46878940 CHEMBL1079672 BXGC0024647 n.a C15H18O5 KJPBBHSWGGVSHR-SSDOTTSWSA-N O=C1O[C@H](C)c2c(C1)c1CCC(Oc1c(c2O)O)(C)C InChI=1S/C15H18O5/c1-7-11-9(6-10(16)19-7)8-4-5-15(2,3)20-14(8)13(18)12(11)17/h7,17-18H,4-6H2,1-3H3/t7-/m1/s1 278.12 BXGC0024648 n.a C18H21NO3 VSPODGKBSUJROR-MSOLQXFVSA-N COc1ccc2c(c1)[C@@]13C[C@@H](OC)C(=O)C=C3CCN1CC2 InChI=1S/C18H21NO3/c1-21-14-4-3-12-5-7-19-8-6-13-9-16(20)17(22-2)11-18(13,19)15(12)10-14/h3-4,9-10,17H,5-8,11H2,1-2H3/t17-,18+/m1/s1 299.15 BXGC0024649 n.a C81H84O25 QDKYHUUIBQQMKZ-UCCSIYCOSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1cc2c(cc1OC)O[C@@H]([C@H]([C@@H]2c1c2O[C@@H]([C@H](Cc2c(c(c1OC)[C@H]1[C@H](OC(=O)C)[C@H](Oc2c1ccc(c2)OC)c1ccc(c(c1)OC)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC InChI=1S/C81H84O25/c1-39(82)99-66-37-53-76(97-16)70(68-50-25-23-48(87-6)35-60(50)104-74(80(68)101-41(3)84)45-20-28-56(90-9)64(32-45)95-14)78(98-17)71(77(53)106-72(66)43-18-26-54(88-7)62(30-43)93-12)69-52-36-51(58(92-11)38-61(52)105-75(81(69)102-42(4)85)46 1456.53 BXGC0024650 n.a C14H19N2O2 RAEITRLRGOBSEL-CYBMUJFWSA-N OC(=O)[C@H]([N](C)(C)C)Cc1c[nH]c2c1cccc2 InChI=1S/C14H19N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3,(H,17,18)/t13-/m1/s1 247.14 BXGC0024651 Dihydroflavokawain C C17H18O5 VFHSXDLCCBWTTJ-UHFFFAOYSA-N COc1cc(O)c(c(c1)OC)C(=O)CCc1ccc(cc1)O InChI=1S/C17H18O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-4,6-7,9-10,18,20H,5,8H2,1-2H3 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one 302.12 10266895 CHEMBL481649 BXGC0024652 Polyphyllin VI C39H62O13 WHWWQGPCTUQCMN-QEGKHCRGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+, 738.42 71307571 BXGC0024653 (3aR)-1,4beta-Dimethyl-7beta-isopropenyl-3abeta,4,5,6,7,8-hexahydroazulene-2(3H)-one C15H22O CESATEXQMONATC-CYZMBNFOSA-N CC(=C)[C@@H]1CC[C@@H]([C@@H]2C(=C(C)C(=O)C2)C1)C InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13+/m0/s1 (5R,8S,8aR)-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one 218.17 101375349 BXGC0024654 Ethyl Tumonoate A C21H37NO4 ATSNGULFDLCUIL-BFJJTLHJSA-N CCCCCCC/C=C(/[C@H]([C@H](C(=O)N1CCC[C@H]1C(=O)OCC)C)O)\C InChI=1S/C21H37NO4/c1-5-7-8-9-10-11-13-16(3)19(23)17(4)20(24)22-15-12-14-18(22)21(25)26-6-2/h13,17-19,23H,5-12,14-15H2,1-4H3/b16-13+/t17-,18+,19-/m1/s1 ethyl (2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylate 367.27 53493313 CHEMBL1822612 BXGC0024655 (2E,10E)-2,10,12-Tridecatriene-4,6,8-triyn-1-ol acetate C15H12O2 LAZFCCLGTKLHOX-XIIOSWEISA-N C=C/C=C/C#CC#CC#C/C=C/COC(=O)C InChI=1S/C15H12O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3-5,12-13H,1,14H2,2H3/b5-4+,13-12+ [(2E,10E)-trideca-2,10,12-trien-4,6,8-triynyl] acetate 224.08 14729087 BXGC0024656 Capnoidine C20H17NO6 IYGYMKDQCDOMRE-ZENAZSQFSA-N CN1CCc2c([C@H]1C1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18?/m0/s1 6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one 367.11 6710622 BXGC0024657 Malabaricone A C21H26O3 IAXIHKJASWPASP-UHFFFAOYSA-N O=C(c1c(O)cccc1O)CCCCCCCCc1ccccc1 InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2 1-(2,6-dihydroxyphenyl)-9-phenylnonan-1-one 326.19 324062 50182487 CHEMBL1254269 BXGC0024658 kaempferol 7-O-(2,3-di-E-p-coumaroyl-alpha-L-rhamnoside) C39H32O14 MCRKSHUHZRIUDW-UHXFTNJJSA-N Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)O[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)C InChI=1S/C39H32O14/c1-20-33(46)37(52-30(44)16-6-21-2-10-24(40)11-3-21)38(53-31(45)17-7-22-4-12-25(41)13-5-22)39(49-20)50-27-18-28(43)32-29(19-27)51-36(35(48)34(32)47)23-8-14-26(42)15-9-23/h2-20,33,37-43,46,48H,1H3/b16-6+,17-7+/t20-,33-,37+,38+,39-/m0/s1 [(2S,3R,4R,5S,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 724.18 11607311 CHEMBL451278 BXGC0024659 squamosamide C26H27NO7 VEUGFVRUMOLGFJ-UDWIEESQSA-N COc1cc(cc(c1O)OC)/C(=C\c1ccc(c(c1)OC)O)/C(=NCCc1ccc(cc1)O)O InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12+ (E)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 465.18 5321487 CHEMBL4129283 BXGC0024660 n.a C15H26O2 ALYKQEBAOLQDEG-FQUUOJAGSA-N C=C[C@@H]([C@H]1[C@@H](CC(=C[C@H]1O)C)CC(O)(C)C)C InChI=1S/C15H26O2/c1-6-11(3)14-12(9-15(4,5)17)7-10(2)8-13(14)16/h6,8,11-14,16-17H,1,7,9H2,2-5H3/t11-,12-,13+,14-/m0/s1 238.19 BXGC0024661 Norleucine C6H13NO2 LRQKBLKVPFOOQJ-YFKPBYRVSA-N CCCC[C@@H](C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 (2S)-2-azaniumylhexanoate 131.09 21236 NLE CHEMBL292439 BXGC0024662 n.a C25H32O13 PHYGQKMPRRTNQO-OXWYOFONSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)CC2=C1C(=O)OCC2)O)O InChI=1S/C25H32O13/c1-3-13-22(34-10-14-20(29)33-7-5-25(13,14)31)38-24-18(28)17(27)19(15(9-26)36-24)37-23-16-12(8-11(2)35-23)4-6-32-21(16)30/h3,10-11,13,15,17-19,22-24,26-28,31H,1,4-9H2,2H3/t11-,13-,15+,17+,18+,19+,22-,23-,24-,25+/m0/s1 540.18 BXGC0024663 acinospesigenin-B C31H46O7 NBBXEAXEXHPVRT-IDRYREDHSA-N COC(=O)[C@@]1(C)CC[C@]2([C@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)C=O)O)C(=O)O InChI=1S/C31H46O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,17,19-23,33-34H,8-16H2,1-6H3,(H,35,36)/t19-,20+,21-,22-,23+,26+,27+,28+,29-,30-,31+/m1/s1 (2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 530.32 11005954 CHEMBL509928 BXGC0024664 n.a C35H54O8 WVBIHCZLQLOHQK-PKOIQJTPSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)C[C@@]2(O1)OC[C@]1([C@@H]2O1)C)C InChI=1S/C35H54O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h18-28,36-38H,7-17H2,1-6H3/t18-,19-,20+,21+,22+,23+,24+,25+,26-,27+,28+,30-,31+,32+,33-,3 602.38 11520016 BXGC0024665 Vitamin K 1 C31H46O2 MBWXNTAXLNYFJB-NKFFZRIASA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione 450.35 5284607 DB01022 PQN CHEMBL1550 BXGC0024666 Ampelopsin E C42H32O9 PHIHHTIYURVLDB-CTXDPDQKSA-N Oc1ccc(cc1)/C=C/c1c2c(cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C42H32O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37-38,41-49H/b14-3+/t37-,38+,41+,42- 5-[(2S,3S,5R,6R)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol 680.2 10439550 BXGC0024667 D-Tyrosine C9H11NO3 OUYCCCASQSFEME-MRVPVSSYSA-N OC(=O)[C@@H](Cc1ccc(cc1)O)N InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid 181.07 71098 DTY CHEMBL1076637 BXGC0024668 Broussonetine V C18H33NO5 QBJZCPGUZSTYAG-BXAMOFRCSA-N OCCCC(=O)CCCCC/C=C/CC[C@H]1N[C@@H]([C@@H]([C@@H]1O)O)CO InChI=1S/C18H33NO5/c20-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16(13-21)19-15/h3,5,15-21,23-24H,1-2,4,6-13H2/b5-3+/t15-,16-,17-,18+/m1/s1 (E)-13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridec-10-en-4-one 343.24 101096783 BXGC0024669 n.a C32H42O16 ZJSJQWDXAYNLNS-QZBZDVDMSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29-,30+,31 (2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 682.25 13991182 BXGC0024670 Methyl 4-Formylbenzoate C9H8O3 FEIOASZZURHTHB-UHFFFAOYSA-N COC(=O)c1ccc(cc1)C=O InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3 methyl 4-formylbenzoate 164.05 15294 CHEMBL1607943 BXGC0024671 n.a C40H36O18 MEHKGXJZDJNJRC-VAYKLNKOSA-O OC[C@H]1O[C@@H](OC2=C(Oc3c4c2cc([o+]c4cc(c3)O)c2c(O)cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H36O18/c1-52-27-6-15(7-28(53-2)32(27)48)37-39(58-40-35(51)34(50)33(49)29(13-41)56-40)18-11-26(54-24-8-16(42)9-25(55-37)30(18)24)31-22(46)12-20(44)17-10-23(47)36(57-38(17)31)14-3-4-19(43)21(45)5-14/h3-9,11-12,23,29,33-36,40-41,47,49-51H,10,13H2 806.21 BXGC0024672 (6aR,12aalpha)-2-Hydroxy-3,4-dimethoxy-6a,12a-dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran C18H16O7 GPFUEUABGPAZKE-BONVTDFDSA-N COc1c(O)cc2c(c1OC)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1 InChI=1S/C18H16O7/c1-20-17-11(19)3-9-15-10(6-22-16(9)18(17)21-2)8-4-13-14(24-7-23-13)5-12(8)25-15/h3-5,10,15,19H,6-7H2,1-2H3/t10-,15-/m0/s1 344.09 44584113 CHEMBL444391 BXGC0024673 n.a C11H18O2 PGJOVAVVHNUEAL-SECBINFHSA-N CC(CCCC1=C[C@H](OC1=O)C)C InChI=1S/C11H18O2/c1-8(2)5-4-6-10-7-9(3)13-11(10)12/h7-9H,4-6H2,1-3H3/t9-/m1/s1 182.13 BXGC0024674 4,8-Dimethyl-1,7-nonadiene C11H20 WJBLCSOLILMHEZ-UHFFFAOYSA-N C=CCC(CCC=C(C)C)C InChI=1S/C11H20/c1-5-7-11(4)9-6-8-10(2)3/h5,8,11H,1,6-7,9H2,2-4H3 4,8-dimethylnona-1,7-diene 152.16 534956 BXGC0024675 psi-Taraxastane-3,20-diol C30H52O2 FDNWHCZIHBJRLP-CCPQOCGGSA-N C[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CC[C@]1(C)O)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O InChI=1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1 (1S,2S,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,10-diol 444.4 14313598 BXGC0024676 n.a C35H45ClN2O9 AYWVFWGYELBEQQ-PLKLSOIXSA-N COc1ccc(cc1Cl)C[C@@H](C(=NC[C@H](C(=O)O)C)O)N=C(/C=C/C[C@@H]([C@@H]([C@H]1O[C@H]1c1ccccc1)C)OC(=O)[C@H](CC(C)C)O)O InChI=1S/C35H45ClN2O9/c1-20(2)16-27(39)35(44)46-28(22(4)31-32(47-31)24-10-7-6-8-11-24)12-9-13-30(40)38-26(33(41)37-19-21(3)34(42)43)18-23-14-15-29(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-28,31-32,39H,12,16,18-19H2,1-5H3,(H,37,41)(H,38,40)(H,42,43)/b13-9+ 672.28 BXGC0024677 Bonducellin C17H14O4 DLQSYZMPSWHYMW-XYOKQWHBSA-N COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2)O InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+ (3E)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one 282.09 14079439 50443669 CHEMBL450675 BXGC0024678 jatrorrhizine C20H19NO4.ClH JKMUUZMCSNHBAX-UHFFFAOYSA-O COC1=CC2=c3cc4ccc(c(c4c[n+]3CCC2=CC1=O)OC)OC.Cl InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H/p+1 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;hydrochloride 338.14 21115138 BXGC0024679 sauchinone C20H20O6 GMTJIWUFFXGFHH-WPAOEJHSSA-N C[C@@H]1C[C@H]2C(=O)C=C3[C@]4([C@@H]2[C@@H]([C@H]1C)c1cc2OCOc2cc1O4)OCO3 InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1 356.13 11725801 CHEMBL520054 BXGC0024680 Taxuspine K C30H42O13 GTJOVEHIHMYRMR-YBASNLMASA-N CC(=O)O[C@H]1C[C@@]2(O)[C@H]3OC[C@]4([C@@H]3[C@@]([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)(C)[C@H](C[C@H]4O)OC(=O)C)OC(=O)C InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26-24-28(9,25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8)21(40-15(3)32)10-20(36)29(24,12-38-26)43-18(6)35/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20+,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1 610.26 10258173 CHEMBL129206 BXGC0024681 Anemarrhenasaponin III C39H64O14 FZEHHXRFTMAICH-DCZAGIEQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2[C@@H](O)[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O14/c1-17-7-12-39(48-16-17)18(2)25-33(53-39)29(44)26-21-6-5-19-13-20(8-10-37(19,3)22(21)9-11-38(25,26)4)49-36-34(31(46)28(43)24(15-41)51-36)52-35-32(47)30(45)27(42)23(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23+,24+,2 756.43 101672280 BXGC0024682 Foliasalacioside E3 C24H42O11 YJLYBYZPMFKXAS-VJQYVDPNSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O[C@@H](CCC2=C(C)C[C@@H](CC2(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H42O11/c1-11-7-13(26)8-24(3,4)14(11)6-5-12(2)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15+,16-,17+,18-,19+,20-,21-,22-,23-/m1/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R)-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol 506.27 101843547 BXGC0024683 przewalskinic acid A C18H14O8 GJHXGOBGPWPCCK-DBLORFJXSA-N OC(=O)/C=C/c1ccc(c2c1[C@@H](C(=O)O)[C@@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16+/m1/s1 (2R,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 358.07 9975641 BXGC0024684 (2S,3S)-sulfated pterosin C C14H18O6S AJYKBYFVDNGNQI-RNCFNFMXSA-N Cc1cc2[C@@H](O)[C@H](C(=O)c2c(c1CCOS(=O)(=O)O)C)C InChI=1S/C14H18O6S/c1-7-6-11-12(14(16)9(3)13(11)15)8(2)10(7)4-5-20-21(17,18)19/h6,9,13,15H,4-5H2,1-3H3,(H,17,18,19)/t9-,13+/m1/s1 2-[(1S,2R)-1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethyl hydrogen sulfate 314.08 54672170 BXGC0024685 n.a C15H20O5 SGHTVVJDLWGFLU-HFSUPIEXSA-N C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@]1([C@@H]2[C@](C)(O)C=C1)O)(C)O InChI=1S/C15H20O5/c1-8-9-4-5-14(3,18)15(19)7-6-13(2,17)11(15)10(9)20-12(8)16/h6-7,9-11,17-19H,1,4-5H2,2-3H3/t9-,10-,11-,13+,14+,15-/m0/s1 280.13 BXGC0024686 Rhein glucoside C21H18O11 WYKUTTFFZMQCGO-HTRBZNBPSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12-,16-,18+,19-,21-/m1/s1 4-hydroxy-9,10-dioxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid 446.08 5320961 BXGC0024687 isoborneol C10H18O DTGKSKDOIYIVQL-NQMVMOMDSA-N O[C@@H]1C[C@@H]2C([C@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10-/m1/s1 (1R,3R,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 10049 BXGC0024688 TangshenosideII C17H24O9 MATKEAOBTGAMFZ-WKDOMPITSA-N C=C[C@@H](c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C17H24O9/c1-4-9(19)8-5-10(23-2)16(11(6-8)24-3)26-17-15(22)14(21)13(20)12(7-18)25-17/h4-6,9,12-15,17-22H,1,7H2,2-3H3/t9-,12+,13+,14-,15+,17-/m0/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(1S)-1-hydroxyprop-2-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 372.14 14135593 BXGC0024689 n.a C17H16O8 XRFNWLUYIPSCPB-DOTOQJQBSA-N O[C@@H]1[C@H](Oc2c(C1=O)c(O)c(c(c2C)O)C)c1cc(O)c(c(c1)O)O InChI=1S/C17H16O8/c1-5-11(20)6(2)16-10(12(5)21)14(23)15(24)17(25-16)7-3-8(18)13(22)9(19)4-7/h3-4,15,17-22,24H,1-2H3/t15-,17+/m0/s1 348.08 BXGC0024690 n.a C15H24O3 MJIAPLQIAZZLLD-CTHBEMJXSA-N OC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O InChI=1S/C15H24O3/c1-10-5-6-12-14(2,11(10)9-16)7-4-8-15(12,3)13(17)18/h11-12,16H,1,4-9H2,2-3H3,(H,17,18)/t11-,12+,14+,15+/m0/s1 252.17 BXGC0024691 n.a C28H58O JBKPMCOKLJUDQU-NDEPHWFRSA-N CCCCCCCCCCCCCC[C@H](CCCCCCCCCCCCC)O InChI=1S/C28H58O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3/t28-/m0/s1 410.45 BXGC0024692 Aglinin B C30H52O6 GOGUYBVFXPYHRJ-FASUEVNJSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CCC(O1)(O)C(O)(C)C)C)C(O)(C)C InChI=1S/C30H52O6/c1-24(2,33)21-12-16-28(7)22(26(21,5)14-13-23(31)32)10-9-19-20(11-15-27(19,28)6)29(8)17-18-30(35,36-29)25(3,4)34/h19-22,33-35H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22-,26+,27-,28-,29+,30?/m1/s1 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid 508.38 101035071 BXGC0024693 Senkyunolide G C12H16O3 JGIFAEPLZJPSHA-UHFFFAOYSA-N CCCCC1(O)OC(=O)C2=C1CCC=C2 InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3 3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one 208.11 10013283 BXGC0024694 dehydroabietic acid C20H28O2 NFWKVWVWBFBAOV-DFQSSKMNSA-N OC(=O)[C@]1(C)CCC[C@]2([C@@H]1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19+,20+/m0/s1 (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 300.21 7075030 BXGC0024695 notoamide R C26H29N3O4 BKNDRWLBSMZASB-MRNHWPAESA-N O=C1N2CCC[C@]32C[C@@H]2[C@@]1(N=C3O)[C@@H](O)c1c3ccc4c(c3[nH]c1C2(C)C)C=CC(O4)(C)C InChI=1S/C26H29N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-17-19(27-18(13)14)24(3,4)16-12-25-9-5-11-29(25)22(32)26(16,20(17)30)28-21(25)31/h6-8,10,16,20,27,30H,5,9,11-12H2,1-4H3,(H,28,31)/t16-,20-,25-,26+/m0/s1 447.22 46919488 CHEMBL2042023 BXGC0024696 rupestonic acid C15H20O3 ZFHSKBJBODQVBX-UWJYBYFXSA-N C[C@H]1CC[C@@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11-,12-/m0/s1 2-[(5S,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid 248.14 3081082 BXGC0024697 n.a C9H18O3S6 NGUMVQCHIOFLOU-FBJIGQNJSA-N O[C@@H]1CSSC[C@H](O)CSSC[C@H](CSSC1)O InChI=1S/C9H18O3S6/c10-7-1-13-14-3-8(11)4-17-18-6-9(12)5-16-15-2-7/h7-12H,1-6H2/t7-,8-,9- 365.96 BXGC0024698 n.a C21H24O6 HWQSPRJGHSGSPF-OIQJVACTSA-N C/C(=C\COc1c2occc2cc2c1oc(=O)cc2)/CC[C@@H](C(O)(C)C)O InChI=1S/C21H24O6/c1-13(4-6-16(22)21(2,3)24)8-10-26-20-18-15(9-11-25-18)12-14-5-7-17(23)27-19(14)20/h5,7-9,11-12,16,22,24H,4,6,10H2,1-3H3/b13-8+/t16-/m0/s1 9-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one 372.16 BXGC0024699 2,4'-Dihydroxy-4-Methoxydihydrochalcone C16H16O4 RORZHTZYZDZJKG-UHFFFAOYSA-N COc1ccc(c(c1)O)CCC(=O)c1ccc(cc1)O InChI=1S/C16H16O4/c1-20-14-8-4-12(16(19)10-14)5-9-15(18)11-2-6-13(17)7-3-11/h2-4,6-8,10,17,19H,5,9H2,1H3 3-(2-hydroxy-4-methoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one 272.1 14157883 CHEMBL1081513 BXGC0024700 alpha,beta-Dihydrorhaponticin C21H26O9 GDZSRLULWTWRJK-YMQHIKHWSA-N OC[C@H]1O[C@@H](Oc2cc(CCc3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h4-9,17-27H,2-3,10H2,1H3/t17-,18-,19+,20-,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 422.16 11430133 CHEMBL111185 BXGC0024701 3,5-DIMETHYLSTYRENE C10H12 XKMDZVINHIFHLY-UHFFFAOYSA-N C=Cc1cc(C)cc(c1)C InChI=1S/C10H12/c1-4-10-6-8(2)5-9(3)7-10/h4-7H,1H2,2-3H3 1-ethenyl-3,5-dimethylbenzene 132.09 21476 BXGC0024702 ismine C15H15NO3 GSEKYIWUAPZIEF-UHFFFAOYSA-N OCc1cc2OCOc2cc1c1ccccc1NC InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3 [6-[2-(methylamino)phenyl]-1,3-benzodioxol-5-yl]methanol 257.11 188957 CHEMBL4102889 BXGC0024703 n.a C41H62O14 UTQDRWSHVALSEO-VNVYXMEHSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21+,22 778.41 90670869 CHEMBL3235841 BXGC0024704 Broussoaurone A C20H18O5 NYCBUBKYUALZIH-UWVJOHFNSA-N CC(=CCc1cc2c(cc1O)O/C(=C\c1ccc(c(c1)O)O)/C2=O)C InChI=1S/C20H18O5/c1-11(2)3-5-13-9-14-18(10-16(13)22)25-19(20(14)24)8-12-4-6-15(21)17(23)7-12/h3-4,6-10,21-23H,5H2,1-2H3/b19-8- (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-one 338.12 15298907 CHEMBL463019 BXGC0024705 Fraxin C16H18O10 CRSFLLTWRCYNNX-ONLLLNKHSA-N OC[C@@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10+,12+,13-,16-/m0/s1 7-hydroxy-6-methoxy-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 370.09 7275751 BXGC0024706 3,3'-Dimethoxy-4',5-dihydroxy-7-[(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)oxy]flavone C29H34O16 XRBZVEJYLXCQTD-GGQHDFQOSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(45-17)43-12-7-14(31)18-16(8-12)44-26(27(40-3)21(18)34)11-4-5-13(30)15(6-11)39-2/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29+/m0/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 638.18 102316697 BXGC0024707 n.a C35H58O6 FKZKAGYCKXYXKP-YMBSKPRQSA-N CC[C@H](C(=C)C)CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3/t21-,22-,24-,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35+/m0/s1 574.42 BXGC0024708 2-acetamidopentanedioic acid C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N OC(=O)CCC(C(=O)O)N=C(O)C InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) 2-acetamidopentanedioic acid 189.06 185 CHEMBL2142890 BXGC0024709 Polygalaxanthone VII C27H32O16 WVNVRFMKKCNPKO-BMBXYVMASA-N OC[C@H]1O[C@@H](Oc2cc3oc4cc(O)c(cc4c(=O)c3c(c2OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O16/c1-8-17(30)21(34)23(36)26(39-8)43-25-22(35)19(32)15(7-28)42-27(25)41-14-6-13-16(20(33)24(14)38-3)18(31)9-4-12(37-2)10(29)5-11(9)40-13/h4-6,8,15,17,19,21-23,25-30,32-36H,7H2,1-3H3/t8-,15+,17-,19+,21+,22-,23+,25+,26-,27+/m0/s1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one 612.17 11968847 BXGC0024710 lithospermic acid B C36H30O16 SNKFFCBZYFGCQN-ARBMFGAVSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)OC(C(=O)O)Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28?,31 (2R)-2-[(E)-3-[(2S,3S)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 6449855 BXGC0024711 atractylenolide II C15H20O2 OQYBLUDOOFOBPO-KCQAQPDRSA-N C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1 (4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one 232.15 14448070 50241946 CHEMBL485805 BXGC0024712 (3S,4aR,6aR,6aS,8aR,12aS,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol C30H50O GGGUGZHBAOMSFJ-SXCHAQDZSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23-,24-,27-,28-,29-,30+/m0/s1 (3S,4aR,6aR,6aS,8aR,12aS,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 426.39 7093194 BXGC0024713 n.a C22H22O12 HGZHKWZIXPLKLY-IBYIZXSESA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-3-2-8(4-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1 478.11 BXGC0024714 n.a C30H48O5 JXSVIVRDWWRQRT-LBWJMHIJSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21+,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 488.35 51531959 BXGC0024715 dodecyl C12H25 GDNCXORZAMVMIW-UHFFFAOYSA-N CCCCCCCCCCC[CH2] InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3 dodecane 170.2 5359624 BXGC0024716 2-Methylisocrotonic acid [(4S)-6beta-hydroxy-3,4abeta,5beta-trimethyl-2-oxo-2,4,4a,5,6,7,8,8abeta,9,9aalpha-decahydronaphtho[2,3-b]furan]-4beta-yl ester C20H28O5 VHVVIDFLXPOQAK-DMAGGVLZSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O)/C InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-15,17,21H,7-9H2,1-5H3/b10-6-/t12-,13+,14-,15+,17+,20+/m0/s1 [(4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 348.19 10089111 BXGC0024717 7-epi-cis-Sesquisabinene hydrate C15H26O IRDFGGRWKUKANK-GBJTYRQASA-N CC(=CCC[C@@H]([C@@]12CC[C@@]([C@H]2C1)(C)O)C)C InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,14+,15+/m0/s1 (1R,4R,5S)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hexan-4-ol 222.2 100930864 BXGC0024718 Magnosalin C24H32O6 WCERJEZPIONOJU-LHEXPUQLSA-N COc1cc(OC)c(cc1[C@@H]1[C@H](C)[C@H]([C@H]1c1cc(OC)c(cc1OC)OC)C)OC InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1 1-[(1R,2R,3R,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene 416.22 10454589 50110027 CHEMBL156339 BXGC0024719 7-O-Methylipecoside C28H37NO12 MMDKNWPBIGPCLV-OHLPZASCSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(OC)c(c2)O)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H37NO12/c1-5-15-17(9-19-16-10-21(37-3)20(32)8-14(16)6-7-29(19)13(2)31)18(26(36)38-4)12-39-27(15)41-28-25(35)24(34)23(33)22(11-30)40-28/h5,8,10,12,15,17,19,22-25,27-28,30,32-35H,1,6-7,9,11H2,2-4H3/t15-,17+,19-,22-,23-,24+,25-,27+,28+/m1/s1 methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 579.23 101663345 BXGC0024720 n.a C37H40N2O6 JYAPBWCAZXNDAR-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2c(c1)Oc1c2c(CCN([C@H]2Cc2cccc(c2)Oc2ccc(C3)cc2O)C)cc(c1OC)OC)C InChI=1S/C37H40N2O6/c1-38-13-11-24-19-27(41-3)21-32-34(24)28(38)17-23-9-10-31(30(40)18-23)44-26-8-6-7-22(15-26)16-29-35-25(12-14-39(29)2)20-33(42-4)36(43-5)37(35)45-32/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3/t28-,29+/m1/s1 608.29 BXGC0024721 (S)-Suspensaside C29H36O16 IAXBXCJUSPUULA-IUDMHIRDSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OC[C@H](c1ccc(c(c1)O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H36O16/c1-12-22(36)23(37)25(39)28(43-12)42-11-20-27(45-21(35)7-3-13-2-5-15(30)17(32)8-13)24(38)26(40)29(44-20)41-10-19(34)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-34,36-40H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 [(2R,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 102228839 BXGC0024722 Stepholidine C19H21NO4 JKPISQIIWUONPB-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)O InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 (13aS)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol 327.15 6917970 50378584 CHEMBL487387 BXGC0024723 5-O-Methyloxyayanin-A C19H18O8 YXRNTXFGNDFPHS-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1cc(O)c(cc1O)OC InChI=1S/C19H18O8/c1-23-9-5-14(25-3)16-15(6-9)27-18(19(26-4)17(16)22)10-7-12(21)13(24-2)8-11(10)20/h5-8,20-21H,1-4H3 2-(2,5-dihydroxy-4-methoxyphenyl)-3,5,7-trimethoxychromen-4-one 374.1 12313850 BXGC0024724 Notoamide H C26H29N3O6 FPTDDDJWQMOTMV-LQKPOZSPSA-N O=C1N(O)c2c([C@@]31[C@H](O)[C@@]14[C@H](C3(C)C)C[C@@]3(C(=N1)O)N(C4=O)CCC3)ccc1c2C=CC(O1)(C)C InChI=1S/C26H29N3O6/c1-22(2)10-8-13-15(35-22)7-6-14-17(13)29(34)20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)27-26)9-5-11-28(24)21(26)33/h6-8,10,16,18,30,34H,5,9,11-12H2,1-4H3,(H,27,31)/t16-,18-,24-,25-,26+/m0/s1 479.21 25180895 BXGC0024725 5,6,4'-trihydroxy-8,3'-dimethoxyflavone C17H14O7 ZHIWPTGNBDHONL-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)cc(c2O)O InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-16(21)11(20)7-14(23-2)17(15)24-12/h3-7,18,20-21H,1-2H3 330.07 15429100 BXGC0024726 n.a C15H16O6 LEYGRBGYJYVHJL-YTUTVLINSA-N CC[C@@H]1C(=O)O[C@@]23[C@H]1O[C@@H]1[C@H]3[C@H](C=C2)C(=CO1)C(=O)OC InChI=1S/C15H16O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h4-8,10-11,14H,3H2,1-2H3/t7-,8+,10+,11-,14+,15-/m0/s1 292.09 95790359 BXGC0024727 n.a C27H31O15 MVWPCLIHKTXBIV-ZXCOSIRVSA-N OC1=C[C](O)C2=CC(=C(OC2=C1)c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C27H31O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-37H,8H2,1H3/t9-,18+,19-,20+,21-,22+,23-,24+,26+,27+/m0/s1 595.17 BXGC0024728 Nobotanin A C68H46O44 PUMDEXQHHUHVHP-OAXFBVGPSA-N O=C[C@@H]1OC(=O)c2c3OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@H]5[C@H]([C@@H]4Oc4c6C(=O)O[C@@H]([C@@H]1OC(=O)c1c(c2c(c(c3O)O)O)c(O)c(c(c1)O)O)[C@H](COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1c(c6c(c(c4O)O)O)c(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O5)cc(O)c(c1O) InChI=1S/C68H46O44/c69-9-26-53-54-27(11-103-60(94)12-1-18(70)37(78)19(71)2-12)105-62(96)16-7-24(76)41(82)45(86)31(16)34-36(67(101)109-54)57(52(93)50(91)48(34)89)107-55-28(10-102-56-35(66(100)104-26)33(47(88)49(90)51(56)92)32-17(63(97)108-53)8-25(77)42(83) 1566.14 44575176 CHEMBL499656 BXGC0024729 Mercaptopurine C5H4N4S GLVAUDGFNGKCSF-UHFFFAOYSA-N Sc1ncnc2c1nc[nH]2 InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) 3,7-dihydropurine-6-thione 152.02 667490 DB01033 PM6 50423778 CHEMBL1425 BXGC0024730 Isomenthyl acetate C12H22O2 XHXUANMFYXWVNG-JLLWLGSASA-N C[C@@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12+/m1/s1 [(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate 198.16 6432225 BXGC0024731 3,4-Teracrylshikonin C23H26O6 OHRCEQTZXISPOL-UHFFFAOYSA-N O=C(OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)CC(=C(C)C)C InChI=1S/C23H26O6/c1-12(2)6-9-19(29-20(27)10-14(5)13(3)4)15-11-18(26)21-16(24)7-8-17(25)22(21)23(15)28/h6-8,11,19,24-25H,9-10H2,1-5H3 [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3,4-dimethylpent-3-enoate 398.17 5321814 BXGC0024732 Octadecatrienal C18H30O TUCMDDWTBVMRTP-IUQGRGSQSA-N O=CCCCCCCC/C=C/C/C=C/C/C=C/CC InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3/b4-3+,7-6+,10-9+ (9E,12E,15E)-octadeca-9,12,15-trienal 262.23 5283384 BXGC0024733 EUPACHLORIN ACETATE C22H27ClO8 WVTMFOWXYVFVDE-UPVVJIFBSA-N C/C=C(\C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)C(=C[C@H]2OC(=O)C)C)/C InChI=1S/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 [(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-6-(chloromethyl)-6,9a-dihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate 454.14 5281447 CHEMBL250952 BXGC0024734 pyrethrin I C22H28O5 VJFUPGQZSXIULQ-XIGJTORUSA-N C=C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 [(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate 372.19 5281555 CHEMBL2270705 BXGC0024735 Iandonone C20H26O9 PKICXNXDFYYYGH-OHKOBNIASA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@](O)(OC4)[C@@H]([C@@H]3C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19-,20+/m0/s1 410.16 9909480 BXGC0024736 Euchrenone a16 C25H28O5 UUJGHXKKHDPLPR-QFIPXVFZSA-N CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc2c(c1)CCC(O2)(C)C)O)C InChI=1S/C25H28O5/c1-14(2)5-7-17-18(26)12-19(27)23-20(28)13-22(29-24(17)23)15-6-8-21-16(11-15)9-10-25(3,4)30-21/h5-6,8,11-12,22,26-27H,7,9-10,13H2,1-4H3/t22-/m0/s1 (2S)-2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 408.19 636551 BXGC0024737 12'-Methoxyantioquine C38H42N2O6 MMPRUQLJCQZAHE-IHLOFXLRSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c4cc(C3)ccc4OC)c2)OC)C)cc(c1O)OC)C InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(44-5)34-21-26(24)29(39)17-22-7-9-31(42-3)27(15-22)28-16-23(8-10-32(28)43-4)18-30-36-25(12-14-40(30)2)20-35(45-6)37(41)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30+/m1/s1 622.3 102153330 BXGC0024738 Iridodiol C11H14N2O ANJTVLIZGCUXLD-BDAKNGLRSA-O O=c1cccc2n1C[C@H]1C[NH2+]C[C@@H]2C1 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/p+1/t8-,9+/m1/s1 191.12 11859180 BXGC0024739 Cholestenone C27H44O NYOXRYYXRWJDKP-UHFFFAOYSA-N CC(CCCC(C1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 384.34 440 BXGC0024740 n.a C21H36O8 QWMTVQXNDDCJLI-XOHAXCQLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@]3(C[C@@]2(C)CC[C@@H]2[C@H]3CC2(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-19(2)6-11-10(19)4-5-20(3)9-21(11,27)7-12(23)17(20)29-18-16(26)15(25)14(24)13(8-22)28-18/h10-18,22-27H,4-9H2,1-3H3/t10-,11-,12-,13-,14-,15+,16-,17+,18+,20-,21+/m1/s1 416.24 BXGC0024741 Magnolignan E C18H18O4 BDPOAFGMWRJXAL-ZENAZSQFSA-N C=CCc1ccc(c(c1)c1ccc2c(c1)C(O)[C@@H](O2)CO)O InChI=1S/C18H18O4/c1-2-3-11-4-6-15(20)13(8-11)12-5-7-16-14(9-12)18(21)17(10-19)22-16/h2,4-9,17-21H,1,3,10H2/t17-,18?/m0/s1 (2S)-2-(hydroxymethyl)-5-(2-hydroxy-5-prop-2-enylphenyl)-2,3-dihydro-1-benzofuran-3-ol 298.12 5319206 BXGC0024742 Hedychiol B C15H26O3 ZPLCNGYUGKKSLT-HFZMJHQJSA-N C=C[C@](CC/C=C(/[C@H]([C@@H](C=C(C)C)O)O)\C)(O)C InChI=1S/C15H26O3/c1-6-15(5,18)9-7-8-12(4)14(17)13(16)10-11(2)3/h6,8,10,13-14,16-18H,1,7,9H2,2-5H3/b12-8+/t13-,14-,15-/m1/s1 (3S,6E,8R,9R)-3,7,11-trimethyldodeca-1,6,10-triene-3,8,9-triol 254.19 10978008 BXGC0024743 benzyl (E)-3,4-dimethoxycinnamate C18H18O4 JDHVAEUWZWMVOB-PKNBQFBNSA-N COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1OC InChI=1S/C18H18O4/c1-20-16-10-8-14(12-17(16)21-2)9-11-18(19)22-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3/b11-9+ benzyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate 298.12 1690082 CHEMBL1098922 BXGC0024744 Brusatol C26H32O11 ZZZYHIMVKOHVIH-MWFXHRFLSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26+/m0/s1 520.19 12302104 CHEMBL450464 BXGC0024745 n.a C24H20N4O KMDLOETUWUPGMB-UHFFFAOYSA-N Cc1cc(ccc1NN=C1C(=O)C=Cc2c1cccc2)N=Nc1ccccc1C InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,27H,1-2H3 1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-one 380.16 BXGC0024746 Banyaside B C39H63N7O18S KJFWBWHYMLHCPE-RNSLNDHDSA-N CCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@H]3N(C(=O)[C@H](N=C([C@H](COS(=O)(=O)O)OC)O)CC(C)C)[C@H]([C@H]4[C@@](C2)([C@H]3O)OC(=N4)O)C(=NCCC2=CCN(C2)C(=N)N)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H63N7O18S/c1-5-6-7-8-26(47)60-17-24-28(48)29(49)30(50)36(63-24)62-21-14-23-32(51)39(15-21)31(44-38(55)64-39)27(34(53)42-11-9-20-10-12-45(16-20)37(40)41)46(23)35(54)22(13-19(2)3)43-33(52)25(59-4)18-61-65(56,57)58/h10,19,21-25,27-32,36,48-51H,5- 949.4 102411752 BXGC0024747 n.a C17H24O2 JLSGXQBVRVKKHY-YESZJQIVSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)O)C InChI=1S/C17H24O2/c1-16(11-18)8-3-9-17(2)14-6-5-13(19)10-12(14)4-7-15(16)17/h5-6,10,15,18-19H,3-4,7-9,11H2,1-2H3/t15-,16-,17+/m0/s1 260.18 BXGC0024748 Anonaine C17H15NO2 VZTUKBKUWSHDFM-CYBMUJFWSA-N c1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1 InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1 265.11 160597 50202322 CHEMBL401798 BXGC0024749 Epiaschantin C22H24O7 ONDWGDNAFRAXCN-YJPXFSGGSA-N COc1cc(cc(c1OC)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21-/m0/s1 400.15 10408679 CHEMBL480876 BXGC0024750 Arjunic acid C30H48O5 WDPNZZSUCIZMSX-ZKFZOLPESA-N OC[C@]12C[C@@H](O)[C@@H](C(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)(C)C)O InChI=1S/C30H48O5/c1-25(2)11-13-29(24(34)35)14-12-27(5)18(19(29)15-25)7-8-22-28(27,6)10-9-21-26(3,4)23(33)20(32)16-30(21,22)17-31/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21?,22+,23+,27-,28-,29+,30-/m1/s1 (4aS,6aS,6aS,6bR,10R,11R,12aS,14bR)-10,11-dihydroxy-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 182035 BXGC0024751 (3R)-3abeta,4,5,9balpha-Tetrahydro-4beta-acetoxy-3alpha,6,9-trimethylazuleno[4,5-b]furan-2(3H)-one C17H20O4 XCPJIDFERYSZPG-UCDYDWOKSA-N CC(=O)O[C@H]1CC(=C2C(=C(C=C2)C)[C@@H]2[C@@H]1[C@@H](C)C(=O)O2)C InChI=1S/C17H20O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h5-6,10,13,15-16H,7H2,1-4H3/t10-,13+,15-,16-/m1/s1 [(3R,3aR,4S,9bS)-3,6,9-trimethyl-2-oxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate 288.14 14563847 BXGC0024752 seneciphyllinine C20H25NO6 CTCKXBIRQMSUIU-HPNKAZLSSA-N C/C=C/1\CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5+/t16-,17-,20-/m1/s1 375.17 6441161 BXGC0024753 5-Isobutylnonane C13H28 RCOXMOQVMZTXOO-UHFFFAOYSA-N CCCCC(CC(C)C)CCCC InChI=1S/C13H28/c1-5-7-9-13(10-8-6-2)11-12(3)4/h12-13H,5-11H2,1-4H3 5-(2-methylpropyl)nonane 184.22 545936 BXGC0024754 n.a C24H26O13 FUCSPAVAKNCMBN-ZWOIFGKBSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)c(c(o3)c2ccc(c(c2)OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O13/c1-32-11-6-9(4-5-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(33-2)22(17(15)28)37-24-20(31)19(30)16(27)14(8-25)36-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24+/m1/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 522.14 BXGC0024755 n.a C24H34O6 WMVJIPZZKUYCOU-DREMNZCRSA-N CC(=O)O[C@H]1CC[C@@]2(C3=C1CO[C@@H]3[C@H]1C(=O)[C@@H]([C@@H]([C@]1(CC2)C)C(C)C)OC(=O)C)C InChI=1S/C24H34O6/c1-12(2)17-22(30-14(4)26)20(27)19-21-18-15(11-28-21)16(29-13(3)25)7-8-23(18,5)9-10-24(17,19)6/h12,16-17,19,21-22H,7-11H2,1-6H3/t16-,17-,19+,21-,22+,23-,24+/m0/s1 418.24 11235458 BXGC0024756 Isoborneol C10H18O YXIIIGJOEDNXOJ-UHFFFAOYSA-N CC1(O)CC2C(C1CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-8(9)10(3,11)6-7/h7-8,11H,4-6H2,1-3H3 3,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 524272 BXGC0024757 Fruticoside B C29H46O4 AYCQAFSTPBCSLH-GDMQXADVSA-N OC(=O)[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H]([C@H]2C)O)CCC(=C)C(C)C InChI=1S/C29H46O4/c1-16(2)17(3)7-8-20(27(32)33)23-12-11-22-19-9-10-21-18(4)26(31)25(30)15-29(21,6)24(19)13-14-28(22,23)5/h9,16,18,20-26,30-31H,3,7-8,10-15H2,1-2,4-6H3,(H,32,33)/t18-,20+,21-,22-,23+,24-,25+,26+,28-,29-/m0/s1 (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2,3-dihydroxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid 458.34 53355689 CHEMBL1782591 BXGC0024758 Pelargoniin C C26H24O18 OPDCHSHIPIOYPU-GHUMVCHFSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C1(O)CC(C3(C1c1c(C(=O)O2)cc(c(c1O3)O)O)O)O)O InChI=1S/C26H24O18/c27-5-11-17-16(34)19(23(40-11)43-21(35)6-1-8(28)14(32)9(29)2-6)41-22(36)7-3-10(30)15(33)18-13(7)20-25(38,24(37)42-17)4-12(31)26(20,39)44-18/h1-3,11-12,16-17,19-20,23,27-34,38-39H,4-5H2/t11-,12?,16+,17-,19-,20?,23+,25?,26?/m1/s1 624.1 102509860 BXGC0024759 Leueantine B C36H49NO8 PTWXOFVEMDDRDD-IYDSPXDRSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)OC(=O)/C=C/c1ccccc1)OC InChI=1S/C36H49NO8/c1-7-37-19-34(20-40-3)16-15-26(42-5)36-24-17-23-25(41-4)18-35(28(24)30(23)44-21(2)38,29(33(36)37)31(43-6)32(34)36)45-27(39)14-13-22-11-9-8-10-12-22/h8-14,23-26,28-33H,7,15-20H2,1-6H3/b14-13+/t23-,24-,25+,26+,28-,29+,30+,31+,32-,33-,34+, 623.35 101235457 BXGC0024760 Negundoin E C22H36O5 HMOXCWRBEBNJEN-SKZZARHWSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@@]12CC[C@]2(O1)CCO[C@H]2O)C)C InChI=1S/C22H36O5/c1-14-6-7-16-19(3,4)17(26-15(2)23)8-9-20(16,5)22(14)11-10-21(27-22)12-13-25-18(21)24/h14,16-18,24H,6-13H2,1-5H3/t14-,16+,17+,18-,20+,21+,22-/m1/s1 380.26 46229721 CHEMBL592482 BXGC0024761 Pisonin E C11H8O5 KTEVFEONFQOVDW-UHFFFAOYSA-N Cc1cc(=O)c2c(o1)cc1c(c2O)OCO1 InChI=1S/C11H8O5/c1-5-2-6(12)9-7(16-5)3-8-11(10(9)13)15-4-14-8/h2-3,13H,4H2,1H3 9-hydroxy-6-methyl-[1,3]dioxolo[4,5-g]chromen-8-one 220.04 42631473 CHEMBL1802143 BXGC0024762 3-Hydroxyfriedela-3-ene-2-one C30H48O2 QEACUYQTRMGOSD-MZRSIZMESA-N O=C1C[C@@H]2[C@](C(=C1O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H48O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h21-23,32H,9-18H2,1-8H3/t21-,22+,23+,26+,27+,28+,29+,30-/m0/s1 (4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-3-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-2-one 440.37 14465806 CHEMBL465680 BXGC0024763 linearolactone C20H20O5 CREOMRQYELECKQ-QHDAWAPNSA-N O=C1O[C@H](C[C@]2([C@@H]1CCC13[C@H]2C=CC=C3C(=O)OC1)C)c1cocc1 InChI=1S/C20H20O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-4,6,8,10,13,15-16H,5,7,9,11H2,1H3/t13-,15-,16+,19+,20?/m1/s1 340.13 188840 BXGC0024764 cis-Muurola-4(14),5-diene C15H24 RNDFUOKDULDZPR-MCIONIFRSA-N C=C1CC[C@@H]2C(=C1)[C@H](CC[C@H]2C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m1/s1 (1R,4R,4aS)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene 204.19 51351709 BXGC0024765 Eupteleasaponin II C58H92O25 XXZQNKJMRPQLND-RNAHOJDESA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(=C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H] InChI=1S/C58H92O25/c1-23-11-16-58(53(73)83-51-42(70)39(67)36(64)29(20-59)77-51)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)79-48-44(72)45(28(61)22-74-48)80-52-47(82-50-41(69)38(66)35(63)25(3)76-50)43(71)46(30(21-60)78-52) [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]o 1188.59 10677815 BXGC0024766 n.a C15H21Br3O3 CYCQRZMWRXZOJA-ZMOOXVQXSA-N CC[C@@H]([C@H]1O[C@@H]2C[C@@H](O[C@@H]2C[C@H]([C@H](C1)Br)O)[C@@H](C#C)Br)Br InChI=1S/C15H21Br3O3/c1-3-8(16)12-5-10(18)11(19)6-14-15(20-12)7-13(21-14)9(17)4-2/h2,8-15,19H,3,5-7H2,1H3/t8-,9+,10-,11+,12-,13+,14+,15+/m0/s1 485.9 BXGC0024767 n.a C15H21NO7 QAPZTOGRKYULRD-FGVLGEFLSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\[C@H]1OC(=O)[C@@H]([C@@H]1O)C)/C InChI=1S/C15H21NO7/c1-6(3-10-13(19)7(2)15(22)23-10)9-5-16-12(14(20)21)8(9)4-11(17)18/h3,7-10,12-13,16,19H,4-5H2,1-2H3,(H,17,18)(H,20,21)/b6-3-/t7-,8+,9-,10-,12+,13+/m1/s1 327.13 BXGC0024768 Ardisianoside B C64H106O31 OCSVOVNGBJMZTD-JKDSUZQNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@ InChI=1S/C64H106O31/c1-58(2)14-15-63-24-85-64(33(63)16-58)13-9-32-60(5)11-10-35(59(3,4)31(60)8-12-61(32,6)62(64,7)17-34(63)70)91-56-50(94-54-46(81)43(78)38(73)27(19-66)87-54)41(76)30(23-84-56)90-57-51(95-52-44(79)36(71)25(69)22-83-52)49(40(75)29(21-68)89- 1370.67 16109773 CHEMBL374092 BXGC0024769 4-METHYLCYCLOHEXANONE C7H12O VGVHNLRUAMRIEW-UHFFFAOYSA-N CC1CCC(=O)CC1 InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3 4-methylcyclohexan-1-one 112.09 11525 BXGC0024770 Digoxigenin C23H34O5 SHIBSTMRCDJXLN-KCZCNTNESA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 390.24 15478 DOG 225707 CHEMBL1153 BXGC0024771 n.a C21H26O4 YQGOQPXRMYAFGM-UIFIKXQLSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC1=C2CCC2=CC(=O)OC2=C1)C InChI=1S/C21H26O4/c1-20-9-4-10-21(2,19(23)24-3)17(20)8-6-13-11-16-14(5-7-15(13)20)12-18(22)25-16/h11-12,17H,4-10H2,1-3H3/t17-,20-,21+/m1/s1 342.18 21603993 BXGC0024772 n.a C15H25ClO2 ZXBCSPUAOMNNKQ-ULQWKZLWSA-N CC([C@@H]1CC(C)(C)C[C@@]23[C@]1(C[C@@H]([C@@]3(C)O)Cl)O2)C InChI=1S/C15H25ClO2/c1-9(2)10-6-12(3,4)8-15-13(5,17)11(16)7-14(10,15)18-15/h9-11,17H,6-8H2,1-5H3/t10-,11-,13+,14+,15+/m0/s1 272.15 BXGC0024773 n.a C19H26O10 MZXQTTKWTOGVGF-DXDCOQRFSA-N C=Cc1ccc(cc1)O[C@@H]1O[C@H](CO[C@H]2OC[C@@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O10/c1-2-10-3-5-11(6-4-10)28-17-15(23)14(22)13(21)12(29-17)7-26-18-16(24)19(25,8-20)9-27-18/h2-6,12-18,20-25H,1,7-9H2/t12-,13-,14+,15-,16+,17-,18+,19+/m1/s1 414.15 BXGC0024774 Goiazensolide C19H20O7 HTMCLLSRQWRPTN-OKMRAYSCSA-N OC/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@]2(OC1=CC2=O)C)OC(=O)C(=C)C InChI=1S/C19H20O7/c1-9(2)17(22)25-14-7-19(4)15(21)6-12(26-19)11(8-20)5-13-16(14)10(3)18(23)24-13/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1 360.12 5358393 50433423 CHEMBL371358 BXGC0024775 Azadiradionolide C28H34O6 ANQXYDNAHFDKKH-ZWERPURDSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@]1(C)CC3)C1=CCOC1=O)(C)C=CC(=O)C2(C)C InChI=1S/C28H34O6/c1-15(29)34-22-14-19-25(2,3)21(31)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)13-17(30)23(27)16-9-12-33-24(16)32/h8-9,11,13,18-19,22-23H,7,10,12,14H2,1-6H3/t18-,19+,22-,23-,26-,27-,28-/m1/s1 [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3,16-dioxo-17-(5-oxo-2H-furan-4-yl)-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate 466.24 11798426 CHEMBL1774394 BXGC0024776 n.a C13H20O3 GQMVJMPTJNNDRV-FWDPORAESA-N C[C@@H]([C@@H]1C=C2[C@](O1)(C)CC(=O)CC2(C)C)O InChI=1S/C13H20O3/c1-8(14)10-5-11-12(2,3)6-9(15)7-13(11,4)16-10/h5,8,10,14H,6-7H2,1-4H3/t8-,10-,13-/m0/s1 224.14 BXGC0024777 Coumarin B C14H12O3 GTQCTQOLONOESF-BQYQJAHWSA-N CC(=C)/C=C/Oc1ccc2c(c1)oc(=O)cc2 InChI=1S/C14H12O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-9H,1H2,2H3/b8-7+ 7-[(1E)-3-methylbuta-1,3-dienoxy]chromen-2-one 228.08 14585499 BXGC0024778 Jatamanvaltrate I C29H36O11 IUCHWPNAQOIPNG-IPGTZRFSSA-N CC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@]([C@@H]12)(O)COC(=O)c1ccccc1O)OC(=O)C)COC(=O)CC(C)C)C InChI=1S/C29H36O11/c1-16(2)10-24(32)36-13-19-14-37-28(40-25(33)11-17(3)4)26-21(19)12-23(39-18(5)30)29(26,35)15-38-27(34)20-8-6-7-9-22(20)31/h6-9,12,14,16-17,23,26,28,31,35H,10-11,13,15H2,1-5H3/t23-,26+,28-,29+/m0/s1 [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate 560.23 42638124 CHEMBL551298 BXGC0024779 Cherimoline[alkaloid] C12H7NO2 NOAIRJZXLSKGPM-UHFFFAOYSA-N O=c1occc2c1cnc1c2cccc1 InChI=1S/C12H7NO2/c14-12-10-7-13-11-4-2-1-3-9(11)8(10)5-6-15-12/h1-7H pyrano[3,4-c]quinolin-4-one 197.05 638628 CHEMBL4168010 BXGC0024780 n.a C19H22O6 PKCDREAJEQQORV-OTOVEGKDSA-N O=C1C=C(C)C2=CC(=O)[C@@]3([C@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C InChI=1S/C19H22O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5-6,8,12-16,22-23H,1-4H3/t8-,12-,13+,14-,15+,16-,18+,19+/m1/s1 346.14 BXGC0024781 threo-9,10-Dihydroxystearic acid C18H36O4 VACHUYIREGFMSP-IAGOWNOFSA-N CCCCCCCC[C@H]([C@@H](CCCCCCCC(=O)O)O)O InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m1/s1 (9R,10R)-9,10-dihydroxyoctadecanoic acid 316.26 12235228 BXGC0024782 (1S,2S,4R)-2-(beta-D-Glucopyranosyloxy)-p-menthane-8-ene-1,10-diol C16H28O8 DDQFHDNWZKJNLC-XMZSPYBTSA-N OCC(=C)[C@@H]1CC[C@]([C@H](C1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C)O InChI=1S/C16H28O8/c1-8(6-17)9-3-4-16(2,22)11(5-9)24-15-14(21)13(20)12(19)10(7-18)23-15/h9-15,17-22H,1,3-7H2,2H3/t9-,10-,11+,12-,13+,14-,15+,16+/m1/s1 (2S,3R,4S,5S,6R)-2-[(1S,2S,5R)-2-hydroxy-5-(3-hydroxyprop-1-en-2-yl)-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 348.18 21593218 BXGC0024783 alstoyunine H C22H27ClN2O4 FFFMVXSVOMZOKB-AFDQJQDHSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@@H](O)[C@H](Cl)CN2CC4)ccc(c3)OC InChI=1S/C22H27ClN2O4/c1-4-21-10-13(19(27)29-3)17-22(14-6-5-12(28-2)9-16(14)24-17)7-8-25(20(21)22)11-15(23)18(21)26/h5-6,9,15,18,20,24,26H,4,7-8,10-11H2,1-3H3/t15-,18+,20+,21-,22+/m1/s1 418.17 44557569 CHEMBL1078382 BXGC0024784 O,N-Dideacyl-N-methylpachysandrine A C25H46N2O PGZROPJTNZDXFV-PCYFNNAGSA-N CN(C(C1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC([C@@H]2O)N(C)C)C)C InChI=1S/C25H46N2O/c1-16(26(4)5)18-10-11-19-17-8-9-21-23(28)22(27(6)7)13-15-25(21,3)20(17)12-14-24(18,19)2/h16-23,28H,8-15H2,1-7H3/t16?,17?,18?,19?,20?,21?,22?,23-,24-,25-/m1/s1 (4R,10R,13S)-3-(dimethylamino)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol 390.36 5316666 BXGC0024785 oridonin C20H28O6 SDHTXBWLVGWJFT-XKCURVIJSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 364.19 5321010 CHEMBL1164920 BXGC0024786 9-Heptadecanol C17H36O WTWWTKPAEZQYPW-UHFFFAOYSA-N CCCCCCCCC(CCCCCCCC)O InChI=1S/C17H36O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3 heptadecan-9-ol 256.28 136435 BXGC0024787 Gambogenic Acid C38H46O8 RCWNBHCZYXWDOV-VSFMGBBVSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(C/C=C(\C(=O)O)/C)C4=O)(C)C)C2=O)O)C InChI=1S/C38H46O8/c1-20(2)10-9-11-22(5)13-15-25-30(39)26(14-12-21(3)4)33-29(31(25)40)32(41)27-18-24-19-28-36(7,8)46-37(34(24)42,38(27,28)45-33)17-16-23(6)35(43)44/h10,12-13,16,18,24,28,39-40H,9,11,14-15,17,19H2,1-8H3,(H,43,44)/b22-13+,23-16-/t24-,28+,37+, 630.32 10794070 CHEMBL2205166 BXGC0024788 n.a C19H26O6 UCYSLWNYIDTIAT-ZJFCXWNQSA-N O=C(C(C)C)O[C@@H]1/C(=C/CC[C@]2([C@@H]([C@H]3[C@H]([C@H]1O)C(=C)C(=O)O3)O2)C)/C InChI=1S/C19H26O6/c1-9(2)17(21)23-14-10(3)7-6-8-19(5)16(25-19)15-12(13(14)20)11(4)18(22)24-15/h7,9,12-16,20H,4,6,8H2,1-3,5H3/b10-7+/t12-,13+,14+,15+,16+,19-/m0/s1 350.17 BXGC0024789 (1S)-1alpha,4beta,5alpha-Trihydroxy-3alpha-[(3,4-dihydroxy-trans-cinnamoyl)oxy]cyclohexane-1-carboxylic acid C16H18O9 CWVRJTMFETXNAD-QZEHQLEWSA-N O=C(O[C@H]1C[C@@](O)(C[C@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14+,16+/m1/s1 (1S,3S,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 94854309 BXGC0024790 Echinothiophenegenol C17H16O5S VRAJZIDBLDYEOU-WXRNFGLNSA-N OCC/C=C/C=C/[C@H]1OC(=O)c2c1c(O)cc1c2sc(c1)CO InChI=1S/C17H16O5S/c18-6-4-2-1-3-5-13-14-12(20)8-10-7-11(9-19)23-16(10)15(14)17(21)22-13/h1-3,5,7-8,13,18-20H,4,6,9H2/b2-1+,5-3+/t13-/m1/s1 (6R)-5-hydroxy-6-[(1E,3E)-6-hydroxyhexa-1,3-dienyl]-2-(hydroxymethyl)-6H-thieno[3,2-g][2]benzofuran-8-one 332.07 72941993 BXGC0024791 peimisine C27H41NO3 KYELXPJVGNZIGC-DABBFKJUSA-N O[C@H]1CC[C@]2(C(C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)OC1[C@H]([C@H]3C)NC[C@H](C1)C)C InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22?,24?,25-,26+,27-/m0/s1 (3S,3'R,3'aS,6'S,6aR,6bS,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one 427.31 21123947 BXGC0024792 scutianine C C31H42N4O4 PFSHVBJLBKINQV-HEPVXVMXSA-N CC[C@@H]([C@@H](C(=N[C@@H]1C(=N[C@@H](Cc2ccccc2)C(=N/C=C\c2ccc(O[C@@H]1C(C)C)cc2)O)O)O)N(C)C)C InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(20(2)3)39-24-15-13-22(14-16-24)17-18-32-29(36)25(33-30(26)37)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25-,26-,27-,28+/m0/s1 (2S,3S)-N-[(2Z,6S,9S,10R)-6-benzyl-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-2-(dimethylamino)-3-methylpentanamide 534.32 45268911 CHEMBL560565 BXGC0024793 4'-Demethoxy-3',4'-Methylenedioxyrocaglaol C26H24O7 ZPHNJERYFDKEMS-LHVBDCGNSA-N COc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H](C[C@H]3c1ccccc1)O)c1ccc2c(c1)OCO2 InChI=1S/C26H24O7/c1-29-17-11-21(30-2)24-22(12-17)33-26(16-8-9-19-20(10-16)32-14-31-19)18(13-23(27)25(24,26)28)15-6-4-3-5-7-15/h3-12,18,23,27-28H,13-14H2,1-2H3/t18-,23+,25+,26-/m0/s1 (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol 448.15 10623340 CHEMBL2332223 BXGC0024794 Ardisinone C24H38O5 CVZNKLNAHBTINT-JOCHJYFZSA-N CCCCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3/t22-/m1/s1 [(2R)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate 406.27 46190943 BXGC0024795 Zizyphusine C20H23NO4 OECMNJJHZOYHIF-ZDUSSCGKSA-O COc1c(OC)ccc2c1c1c(O)c(O)cc3c1[C@H](C2)[N+](C)(C)CC3 InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-14(22)19(23)18-16(12)13(21)9-11-5-6-15(24-3)20(25-4)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 (6aS)-10,11-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1,2-diol 342.17 102063083 BXGC0024796 n.a C20H34O3 QJBFATPMWCHROY-XYNBGEFLSA-N OC[C@@H](/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CO)O InChI=1S/C20H34O3/c1-14-6-9-18-19(2,3)10-5-11-20(18,4)16(14)8-7-15(12-21)17(23)13-22/h7,16-18,21-23H,1,5-6,8-13H2,2-4H3/b15-7-/t16-,17-,18-,20+/m0/s1 (2R,3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butane-1,2,4-triol 322.25 71578896 CHEMBL2333384 BXGC0024797 Belamcandal C32H48O6 PCXCPWDHJKSSOL-XMQLYFRUSA-N OCCC[C@@H]1/C(=C(/C=O)\C)/CC[C@]([C@]21CC[C@H]([C@H]2O)/C(=C/C=C/C(=C)CCC=C(C)C)/COC(=O)C)(C)O InChI=1S/C32H48O6/c1-22(2)10-7-11-23(3)12-8-13-26(21-38-25(5)35)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10,12-13,20,28-30,33,36-37H,3,7,9,11,14-19,21H2,1-2,4-6H3/b12-8+,26-13+,27-24+/t28-,29+,30+,31-,32-/m0/s1 [(2Z,4E)-2-[(3S,4R,5S,6R,7E,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-10-methyl-6-methylideneundeca-2,4,9-trienyl] acetate 528.35 101615675 BXGC0024798 Toddacoumaquinone C23H18O7 SQTLGMZYHSFVGI-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c(cc(c2)C)c1c(OC)cc(c2c1oc(=O)cc2)OC InChI=1S/C23H18O7/c1-11-7-13-15(24)9-18(29-4)22(26)20(13)14(8-11)21-17(28-3)10-16(27-2)12-5-6-19(25)30-23(12)21/h5-10H,1-4H3 8-(5,7-dimethoxy-2-oxochromen-8-yl)-2-methoxy-6-methylnaphthalene-1,4-dione 406.11 10046907 50008744 CHEMBL3236000 BXGC0024799 Cornigerine C21H21NO6 DCYAJVOKJAFSES-HNNXBMFYSA-N COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)OC)N=C(O)C)cc2c1OCO2 InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)/t15-/m0/s1 383.14 10000015 50014873 CHEMBL282984 BXGC0024800 eurycolactone F C21H28O8 ISBJOLOXURAMQV-KGZQRRCKSA-N CC(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@]2(C)[C@@H]2[C@]3([C@@H]1OC(=O)[C@H]3[C@H]([C@H]([C@@H]2O)O)C)C)O)C InChI=1S/C21H28O8/c1-7-6-10(23)17(26)20(4)11(7)15(28-9(3)22)18-21(5)12(19(27)29-18)8(2)13(24)14(25)16(20)21/h6,8,11-18,24-26H,1-5H3/t8-,11-,12-,13-,14+,15-,16-,17-,18-,20+,21+/m1/s1 408.18 10938426 BXGC0024801 24-Hydroxy-3beta-[(2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranuronosyl)oxy]-11-oxo-22beta-hydroxyoleana-12-ene-30-oic acid gamma-lactone C42H60O17 BATKFWMEEIAGGW-AXDZUIGCSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C[C@H]1OC2=O)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H60O17/c1-37-14-18-17-13-19(44)31-39(3)9-8-21(40(4,16-43)20(39)7-10-42(31,6)41(17,5)12-11-38(18,2)22(15-37)56-36(37)54)55-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h13,18,20-31,34-35,43,45-49H,7-12,14-16H2,1 836.38 102051866 BXGC0024802 n.a C27H28O16 NQSVMEYOIVETBP-FQMUDZMSSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C27H28O16/c1-8-15(31)17(33)20(36)26(39-8)43-24-19(35)18(34)23(25(37)38)42-27(24)41-22-16(32)14-12(30)6-11(29)7-13(14)40-21(22)9-2-4-10(28)5-3-9/h2-8,15,17-20,23-24,26-31,33-36H,1H3,(H,37,38)/t8-,15-,17+,18-,19-,20+,23-,24+,26-,27+/m0/s1 (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid 608.14 57509403 BXGC0024803 alpha-Peltatin C21H20O8 JGGWNGRBXJWAOC-POJUEXTFSA-N COc1cc(cc(c1O)OC)[C@@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16-,17-/m0/s1 (5aR,8aR,9S)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 400.12 11860863 BXGC0024804 19-epi-heyneanine C19H24N2O TVPHSOXWTLOHCG-CPNIXPECSA-N C[C@H]([C@@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cccc2)O InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12+,15+,16+,19+/m1/s1 296.19 44566759 CHEMBL516646 BXGC0024805 3-butenyl glucosinolate C11H19NO9S2 PLYQBXHVYUJNQB-ZHVGPZTNSA-N C=CCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/t6-,8-,9+,10-,11+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxypent-4-enimidothioate 373.05 3034765 BXGC0024806 Uncarinic Acid E C39H54O5 MJZYILIXAGAWLU-MQAMVIOKSA-N O=C(C[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O)/C=C/c1ccc(cc1)O InChI=1S/C39H54O5/c1-34(2)19-20-38(33(43)44)21-22-39(23-27(41)12-9-25-7-10-26(40)11-8-25)28(29(38)24-34)13-14-31-36(5)17-16-32(42)35(3,4)30(36)15-18-37(31,39)6/h7-13,29-32,40,42H,14-24H2,1-6H3,(H,43,44)/b12-9+/t29-,30-,31+,32-,36-,37+,38-,39-/m0/s1 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 602.4 44583696 CHEMBL509753 BXGC0024807 Methyl Orsellinate C9H10O4 NCCWCZLEACWJIN-UHFFFAOYSA-N COC(=O)c1c(C)cc(cc1O)O InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3 methyl 2,4-dihydroxy-6-methylbenzoate 182.06 76658 50294528 CHEMBL454431 BXGC0024808 (4S,5S)-4,5-Dihydroxy-4-[2-(beta-D-glucopyranosyloxy)ethyl]-2-cyclohexen-1-one C14H22O9 XNAJLGDVEHBLFR-GDJPEOAQSA-N OC[C@H]1O[C@@H](OCC[C@]2(O)C=CC(=O)C[C@@H]2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H22O9/c15-6-8-10(18)11(19)12(20)13(23-8)22-4-3-14(21)2-1-7(16)5-9(14)17/h1-2,8-13,15,17-21H,3-6H2/t8-,9+,10-,11+,12-,13-,14-/m1/s1 (4S,5S)-4,5-dihydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one 334.13 101999361 BXGC0024809 n.a C20H33ClO BOHSULPVIZQJSM-ZYLYKIMZSA-N ClC[C@@]1(O)C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H33ClO/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,22H,4-13H2,1-3H3/t14-,15+,16-,18+,19-,20-/m0/s1 324.22 BXGC0024810 curcumin C21H20O6 VFLDPWHFBUODDF-UHFFFAOYSA-N COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 368.13 2889 29532 CHEMBL3187799 BXGC0024811 n.a C56H94O28 FJLUJBDSFBGOPL-PELOTXIRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H] InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)7 1214.59 BXGC0024812 leiocarposide C27H34O16 WQQJTVODGXZMHF-WRXRYXBBSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(O)ccc(c2OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1 [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 614.18 156073 BXGC0024813 Demethoxycurcumin C20H18O5 UEPVWRDHSPMIAZ-IZTHOABVSA-N COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(cc2)O)/O)ccc1O InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- (1E,4Z,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one 338.12 5324476 CHEMBL179512 BXGC0024814 20(R)-Ginsenoside Rg2 C42H72O13 AGBCLJAHARWNLA-VMZCBEPPSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27 (2R,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6 784.5 46887679 50317542 CHEMBL1095006 BXGC0024815 columbin C20H22O6 AALLCALQGXXWNA-QJNFORGASA-N O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@H]2C=C[C@]1(O)C(=O)O2)C)C)c1cocc1 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1 358.14 442015 BXGC0024816 Bonducellpin F C22H28O6 XKTJWVAVUXZAPA-ISSLHIBUSA-N CC(=O)O[C@@H]1[C@H]2C(=C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@H]1O)(O)C(C)(C)CCC2=O)C InChI=1S/C22H28O6/c1-11-13-7-9-27-15(13)10-14-17(11)18(28-12(2)23)19(25)22(26)20(3,4)8-6-16(24)21(14,22)5/h7,9,14,17-19,25-26H,1,6,8,10H2,2-5H3/t14-,17-,18+,19-,21-,22+/m0/s1 [(4aR,5S,6R,6aR,11aS,11bR)-4a,5-dihydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate 388.19 23642923 CHEMBL252322 BXGC0024817 calystegine B1 C7H13NO4 BQFFLYRIKODYEN-CXNFULCWSA-N O[C@@H]1C[C@@]2(N[C@H]1C[C@H]([C@@H]2O)O)O InChI=1S/C7H13NO4/c9-4-1-3-5(10)2-7(12,8-3)6(4)11/h3-6,8-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1 (1S,3R,4S,5R,7R)-8-azabicyclo[3.2.1]octane-3,4,5,7-tetrol 175.08 164245 BXGC0024818 Artebufogenin A C24H32O4 NTLOERPHSXBROY-YUHXZNIQSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C(=O)C[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(12-20(26)22(17)24)14-3-6-21(27)28-13-14/h3,6,13,15-19,22,25H,4-5,7-12H2,1-2H3/t15-,16+,17-,18+,19-,22-,23+,24-/m1/s1 5-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 384.23 12308599 CHEMBL3138316 BXGC0024819 3beta,6beta-Dihydroxy-24-noroleana-4(23),12-diene-27-oic acid C29H44O4 LWKBRYTVAGKWHM-SYXCNQSHSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(=C)[C@@H](O)CC3)C)CC=C1[C@]2(CC[C@@]2([C@H]1CC(CC2)(C)C)C)C(=O)O InChI=1S/C29H44O4/c1-17-20(30)9-10-27(5)22-8-7-18-19-15-25(2,3)11-12-26(19,4)13-14-29(18,24(32)33)28(22,6)16-21(31)23(17)27/h7,19-23,30-31H,1,8-16H2,2-6H3,(H,32,33)/t19-,20-,21+,22+,23+,26+,27+,28+,29+/m0/s1 (4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-8,10-dihydroxy-2,2,4a,6b,12a-pentamethyl-9-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 456.32 44236365 CHEMBL550553 BXGC0024820 Citrostadienol C30H50O LPZCCMIISIBREI-JXMPMKKESA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1 (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 9548595 CHEMBL3184315 BXGC0024821 Ilekudinoside D C41H66O14 OQQOYQUBUVPAAU-IHTHYQCPSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O14/c1-20-9-14-41(35(50)55-34-31(49)29(47)28(46)23(17-42)53-34)16-15-38(4)21(32(41)40(20,6)51)7-8-25-36(2)12-11-26(54-33-30(48)27(45)22(44)18-52-33)37(3,19-43)24(36)10-13-39(25,38)5/h7,20,22-34,42-49,51H,8-19H2,1-6H3/t20-,22+,23-,24-,25-,26 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradec 782.45 21635824 CHEMBL448619 BXGC0024822 n.a C24H32O8 GSBUBLDCVNYOBX-YOKDNOPHSA-N O[C@@H]1C[C@@]2(O)CC[C@@H]3[C@@H]([C@]2(C[C@@H]1O)C)[C@@H](O)C(=O)[C@]1([C@]3(O)CC[C@@H]1c1ccc(=O)oc1)C InChI=1S/C24H32O8/c1-21-9-15(25)16(26)10-23(21,30)7-5-14-18(21)19(28)20(29)22(2)13(6-8-24(14,22)31)12-3-4-17(27)32-11-12/h3-4,11,13-16,18-19,25-26,28,30-31H,5-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,21-,22+,23+,24+/m1/s1 448.21 BXGC0024823 dicentrinone C19H13NO5 NEQVOBXBOFZEMR-UHFFFAOYSA-N COc1cc2c(cc1OC)C(=O)c1c3c2c2OCOc2cc3ccn1 InChI=1S/C19H13NO5/c1-22-12-6-10-11(7-13(12)23-2)18(21)17-15-9(3-4-20-17)5-14-19(16(10)15)25-8-24-14/h3-7H,8H2,1-2H3 335.08 177744 CHEMBL463284 BXGC0024824 cis-bis(methylthio)silvatin C20H28N2O3S2 XBKBUMFBHNQOLC-UYAOXDASSA-N CS[C@H]1N(C)C(=O)[C@](N(C1=O)C)(SC)Cc1ccc(cc1)OCC=C(C)C InChI=1S/C20H28N2O3S2/c1-14(2)11-12-25-16-9-7-15(8-10-16)13-20(27-6)19(24)21(3)18(26-5)17(23)22(20)4/h7-11,18H,12-13H2,1-6H3/t18-,20-/m1/s1 (3R,6R)-1,4-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,6-bis(methylsulfanyl)piperazine-2,5-dione 408.15 11069575 CHEMBL253544 BXGC0024825 Cimiaceroside B C35H56O9 RQTXEZTYXQREQG-CFLGINFBSA-N OC1COC(C(C1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CCC1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)[C@@H]2[C@@](O1)(O)[C@@H](C(O2)(C)C)O)C InChI=1S/C35H56O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18?,19-,20-,21?,22-,23-,24?,25?,26+,27?,28+,31+,32-,33+,3 620.39 398801 BXGC0024826 Cycloeucalenone C30H48O NFRXSIOHGADFRG-MEMZBLDGSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)[C@H]2C)C)C InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 424.37 21594790 CHEMBL225754 BXGC0024827 n.a C24H42O21 FGDMOZHFYJSAKP-LFAGQLNKSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)OCC2O[C@H](O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C24H42O21/c25-1-6-10(28)15(33)18(36)22(42-6)40-4-9-12(30)16(34)19(39-3-8-11(29)14(32)17(35)21(38)41-8)23(43-9)45-24(5-27)20(37)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8?,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 (2S,3R,4S,5R)-6-[[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxymethyl]oxane-2,3,4,5-tetrol 666.22 BXGC0024828 Neodiosmin C28H32O15 VCCNKWWXYVWTLT-LOYITBPBSA-N OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)OC)C([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26?,27-,28?/m0/s1 7-[(4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one 608.17 24721278 BXGC0024829 Isovitexin C21H20O10 MYXNWGACZJSMBT-IAAKTDFRSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 432.11 57511421 BXGC0024830 cyclobakuchiol C C18H26O2 JQAUHQMUHOHSNA-SOLBZPMBSA-N C=C[C@]1(C)CC[C@@H]([C@H](C1)c1ccc(cc1)O)C(O)(C)C InChI=1S/C18H26O2/c1-5-18(4)11-10-16(17(2,3)20)15(12-18)13-6-8-14(19)9-7-13/h5-9,15-16,19-20H,1,10-12H2,2-4H3/t15-,16+,18-/m1/s1 4-[(1S,2S,5R)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]phenol 274.19 101956380 BXGC0024831 Methylgnaphaliin C18H16O6 GMKBLHXKYVSJSF-UHFFFAOYSA-N COc1cc(O)c2c(c1OC)oc(c(c2=O)OC)c1ccccc1 InChI=1S/C18H16O6/c1-21-12-9-11(19)13-14(20)18(23-3)15(10-7-5-4-6-8-10)24-17(13)16(12)22-2/h4-9,19H,1-3H3 5-hydroxy-3,7,8-trimethoxy-2-phenylchromen-4-one 328.09 21632881 CHEMBL1223851 BXGC0024832 hypaconitine C33H45NO10 FIDOCHXHMJHKRW-PYHVONRRSA-N COCC12CCC(C34[C@@H]2C(OC)C([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@](C2OC(=O)c2ccccc2)(C(C1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20?,21-,22?,23?,24-,25-,26?,27?,28?,30?,31-,32?,33-/ 615.3 23337 BXGC0024833 1-Undecyne C11H20 YVSFLVNWJIEJRV-UHFFFAOYSA-N CCCCCCCCCC#C InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h1H,4-11H2,2H3 undec-1-yne 152.16 75249 BXGC0024834 theobroxide C7H10O3 OICXPDKRWDNGQZ-WNJXEPBRSA-N O[C@H]1C=C(C)[C@H]([C@H]2[C@@H]1O2)O InChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4-9H,1H3/t4-,5+,6+,7-/m0/s1 (1R,2S,5R,6S)-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol 142.06 10898814 BXGC0024835 Luteolin-7-O-Beta-D-Glucuronide Ethyl Ester C23H22O12 BEPOTAUCBSWOPK-KHYDEXNFSA-N CCOC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H22O12/c1-2-32-22(31)21-19(29)18(28)20(30)23(35-21)33-10-6-13(26)17-14(27)8-15(34-16(17)7-10)9-3-4-11(24)12(25)5-9/h3-8,18-21,23-26,28-30H,2H2,1H3/t18-,19-,20+,21-,23+/m0/s1 ethyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate 490.11 52944072 CHEMBL1272141 BXGC0024836 Sanggenon L C30H32O7 PRBVWIBFEQXFCR-LOYHVIPDSA-N CC(=CC[C@@]12Oc3c(C(=O)[C@@]2(O)Oc2c1ccc(c2)O)c(O)c1c(c3CC=C(C)C)OC(C=C1)(C)C)C InChI=1S/C30H32O7/c1-16(2)7-9-20-25-19(12-13-28(5,6)36-25)24(32)23-26(20)37-29(14-11-17(3)4)21-10-8-18(31)15-22(21)35-30(29,34)27(23)33/h7-8,10-13,15,31-32,34H,9,14H2,1-6H3/t29-,30-/m1/s1 504.21 101098713 BXGC0024837 Mahanimbilol C23H27NO JSSIAXXILAGJKE-FOWTUZBSSA-N C/C(=C\Cc1c(O)c(C)cc2c1[nH]c1c2cccc1)/CCC=C(C)C InChI=1S/C23H27NO/c1-15(2)8-7-9-16(3)12-13-19-22-20(14-17(4)23(19)25)18-10-5-6-11-21(18)24-22/h5-6,8,10-12,14,24-25H,7,9,13H2,1-4H3/b16-12+ 333.21 5353739 CHEMBL497101 BXGC0024838 Isoaplysin C15H19BrO YQQJZGHNUOBYEG-CQDKDKBSSA-N BrC[C@]12Oc3c([C@]2(C)CC[C@@H]1C)ccc(c3)C InChI=1S/C15H19BrO/c1-10-4-5-12-13(8-10)17-15(9-16)11(2)6-7-14(12,15)3/h4-5,8,11H,6-7,9H2,1-3H3/t11-,14-,15-/m0/s1 (3S,3aS,8bS)-3a-(bromomethyl)-3,6,8b-trimethyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran 294.06 11822545 BXGC0024839 Olean-12-ene-3,11-dione C30H46O2 XQIVDOSRZQSWFL-QKMNFNRLSA-N O=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22,24H,9-16,18H2,1-8H3/t20-,22-,24+,27+,28-,29+,30+/m0/s1 (4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione 438.35 14287354 CHEMBL468665 BXGC0024840 alpha-eudesmol C15H26O FCSRUSQUAVXUKK-VNHYZAJKSA-N CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1 2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol 222.2 92762 CHEMBL3120654 BXGC0024841 n.a C29H50O KZJWDPNRJALLNS-RWAAMKJNSA-N CC[C@@H](C(C)C)CC[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24-,25+,26+,27-,28-,29+/m0/s1 414.39 BXGC0024842 CURCUMADIONOL C15H20O3 ZJOGLHNZNCCGQF-UHFFFAOYSA-N CC(=O)CCc1ccc(c(=O)cc1C)C(O)(C)C InChI=1S/C15H20O3/c1-10-9-14(17)13(15(3,4)18)8-7-12(10)6-5-11(2)16/h7-9,18H,5-6H2,1-4H3 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one 248.14 73356517 CHEMBL2386520 BXGC0024843 n.a C29H50O YAEPKQOACIVWII-SNHMSHGASA-N OCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](C)[C@H](C)CC2)C)C)C(C)C InChI=1S/C29H50O/c1-19(2)22-12-14-29(8)24(27(22,6)17-18-30)10-9-23-25-21(4)20(3)11-13-26(25,5)15-16-28(23,29)7/h9,19-22,24-25,30H,10-18H2,1-8H3/t20-,21+,22+,24-,25-,26-,27+,28-,29-/m1/s1 414.39 BXGC0024844 n.a C54H92O23 GZYPWOGIYAIIPV-MPBJDOIPSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(2 1108.6 BXGC0024845 Bruceoside A C32H42O16 AKSGLPBROCFVSE-TUHDNREHSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22 682.25 441789 CHEMBL504960 BXGC0024846 tetracosyl ferulate C34H58O4 VUUWEVURXOCTGG-BYCLXTJYSA-N CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C34H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-38-34(36)28-26-31-25-27-32(35)33(30-31)37-2/h25-28,30,35H,3-24,29H2,1-2H3/b28-26+ tetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 530.43 14238617 CHEMBL4083004 BXGC0024847 n.a C27H26O12 FRCZCWMUKGVPEF-MLEUAPEESA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H26O12/c28-12-21-23(34)24(35)25(39-26(36)15-9-19(31)22(33)20(32)10-15)27(38-21)37-18-8-14(7-17(30)11-18)2-1-13-3-5-16(29)6-4-13/h1-11,21,23-25,27-35H,12H2/b2-1+/t21-,23+,24+,25-,27-/m1/s1 542.14 BXGC0024848 Rehmannioside D C27H42O20 JQEFRKPLHFKTFL-SPEIAMBYSA-N OC[C@H]1O[C@H](O[C@]23C=CO[C@H]([C@@H]3C(=C[C@H]2O)CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20-,21-,22-,23+,24+,25 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxym 686.23 6325884 BXGC0024849 Dehydrobruceantinol C30H36O13 MJOFLSVJDZIFKV-UUTDASJCSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)O)C InChI=1S/C30H36O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,10,17,20-24,32,35-36H,9,11H2,1-7H3/b12-8+/t17-,20-,21-,22-,23-,24+,28+,29-,30+/m1/s1 604.22 54604632 BXGC0024850 acenaphthene C12H10 CWRYPZZKDGJXCA-UHFFFAOYSA-N c1cc2cccc3c2c(c1)CC3 InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2 1,2-dihydroacenaphthylene 154.08 6734 CHEMBL1797271 BXGC0024851 Coniferyl diangelate C20H24O5 XBXXXXXDBUJKFO-VJFCEBIRSA-N C/C=C(\C(=O)OC/C=C/c1ccc(c(c1)OC)OC(=O)/C(=C\C)/C)/C InChI=1S/C20H24O5/c1-6-14(3)19(21)24-12-8-9-16-10-11-17(18(13-16)23-5)25-20(22)15(4)7-2/h6-11,13H,12H2,1-5H3/b9-8+,14-6-,15-7- [(E)-3-[3-methoxy-4-[(Z)-2-methylbut-2-enoyl]oxyphenyl]prop-2-enyl] (Z)-2-methylbut-2-enoate 344.16 5316044 BXGC0024852 3-Methylbutyl Nitrite C5H11NO2 OWFXIOWLTKNBAP-UHFFFAOYSA-N CC(CCON=O)C InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3 3-methylbutyl nitrite 117.08 8053 CHEMBL1535371 BXGC0024853 n.a C27H24O18 MACFXELYCBWKGT-SASJIJFGSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23+,27+/m1/s1 636.1 BXGC0024854 n.a C30H44O4 WUUCZIQANDYQFO-GYSALMHOSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@@]1(OC3=O)[C@H]3O[C@H]3[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C InChI=1S/C30H44O4/c1-16-8-13-29-15-14-28(7)27(6)12-9-18-25(3,4)19(31)10-11-26(18,5)22(27)20-23(33-20)30(28,34-24(29)32)21(29)17(16)2/h16-18,20-23H,8-15H2,1-7H3/t16-,17+,18+,20+,21-,22-,23+,26+,27-,28+,29+,30-/m1/s1 468.32 15240838 BXGC0024855 Odoroside K C36H56O13 LBCSKUSUYQVKDB-PWPRZKDRSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20+,21-,22+,23-,24- 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenan 696.37 101632315 BXGC0024856 (4S)-4-Ethyl-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione C20H16N2O3 PEZXVOHRDBYBFR-ZDUSSCGKSA-N CC[C@@H]1C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O InChI=1S/C20H16N2O3/c1-2-13-14-8-17-18-12(7-11-5-3-4-6-16(11)21-18)9-22(17)19(23)15(14)10-25-20(13)24/h3-8,13H,2,9-10H2,1H3/t13-/m0/s1 332.12 12717957 BXGC0024857 Sculponin D C40H48O12 UKVLVCQUVUORIL-GRBPIKCNSA-N O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@H]5[C@@H]4[C@](CC[C@@H]1OC3=O)(C)CO5)C(=O)[C@@]12CCC2=C(O1)[C@@]13C[C@H]2C[C@H]([C@H]3[C@@]23[C@@H](OC1=O)CC[C@@]1([C@H]3[C@H](OC2)OC1)C)O InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,2 720.31 44557719 CHEMBL1079124 BXGC0024858 Spiraeoside C21H20O12 OIUBYZLTFSLSBY-CHJOGEPZSA-N OCC1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)C(C([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13?,15-,17?,19?,21-/m1/s1 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 464.1 44259230 BXGC0024859 n.a C17H18O3 OFMICPOJOPRGBE-CYBMUJFWSA-N C=C[C@@H](c1cc(OC)c(cc1O)OC)c1ccccc1 InChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-16(19-2)17(20-3)11-15(14)18/h4-11,13,18H,1H2,2-3H3/t13-/m1/s1 4,5-dimethoxy-2-[(1R)-1-phenylprop-2-enyl]phenol 270.13 73345949 CHEMBL2397760 BXGC0024860 Cyclohexene, 3-methyl-6-(1-methylethylidene)-, (S)- C10H16 CIPXOBMYVWRNLL-SECBINFHSA-N C[C@H]1CCC(=C(C)C)C=C1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3/t9-/m1/s1 (3S)-3-methyl-6-propan-2-ylidenecyclohexene 136.13 71385764 BXGC0024861 7-hydroxyalloxanthyletin C14H12O4 BMRPYLPZRMZUOP-UHFFFAOYSA-N O=c1ccc2c(o1)cc(c1c2OC(C)(C)C=C1)O InChI=1S/C14H12O4/c1-14(2)6-5-8-10(15)7-11-9(13(8)18-14)3-4-12(16)17-11/h3-7,15H,1-2H3 5-hydroxy-2,2-dimethylpyrano[2,3-h]chromen-8-one 244.07 11436481 CHEMBL480850 BXGC0024862 2-Ethyl-m-xylene C10H14 CHIKRULMSSADAF-UHFFFAOYSA-N CCc1c(C)cccc1C InChI=1S/C10H14/c1-4-10-8(2)6-5-7-9(10)3/h5-7H,4H2,1-3H3 2-ethyl-1,3-dimethylbenzene 134.11 17877 BXGC0024863 (2R)-5-Amino-2-Azaniumyl-5-Oxopentanoate C5H10N2O3 ZDXPYRJPNDTMRX-GSVOUGTGSA-N OC(=N)CC[C@H](C(=O)O)N InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 (2R)-5-amino-2-azaniumyl-5-oxopentanoate 146.07 145815 DB02174 DGN 181129 CHEMBL1232207 BXGC0024864 Bruceanic Acid E C25H32O12 USQBKJMZGOZWID-AYJGHYFRSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@H]([C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)O)C(=O)C InChI=1S/C25H32O12/c1-10(2)6-15(29)37-17-19-24-9-35-25(19,22(33)34-5)20(31)16(30)18(24)23(4,8-14(27)28)12(11(3)26)7-13(24)36-21(17)32/h6,12-13,16-20,30-31H,7-9H2,1-5H3,(H,27,28)/t12-,13+,16+,17+,18+,19+,20-,23-,24+,25-/m0/s1 524.19 70681802 CHEMBL2037032 BXGC0024865 n.a C62H98O32 LSILYZWAAWNHSX-MNJMQIRGSA-N OC[C@H]([C@@H]([C@H](C(=O)O[C@@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@H]1[C@]3(C)C[C@@H]([C@@H](C1(CO)CO)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H] InChI=1S/C62H98O32/c1-24-47(91-51(82)43(78)37(72)30(70)18-63)42(77)46(81)53(86-24)92-49-48(88-26(3)68)33(87-25(2)67)21-85-55(49)94-56(83)62-14-13-57(4,5)15-28(62)27-9-10-34-58(6)16-29(69)50(61(22-65,23-66)35(58)11-12-59(34,7)60(27,8)17-36(62)71)93-54-45(8 1354.6 BXGC0024866 Methyl ganoderate AP C31H44O9 QIDJKJCRXFDRJP-MKDNETQUSA-N COC(=O)C(CC(=O)CC([C@H]1CC(C2([C@]1(C)[C@H](O)C(=O)C1=C2C(=O)CC2[C@]1(C)CCC(=O)C2(C)C)C)O)(O)C)C InChI=1S/C31H44O9/c1-15(26(38)40-8)11-16(32)14-29(5,39)19-13-21(35)31(7)22-17(33)12-18-27(2,3)20(34)9-10-28(18,4)23(22)24(36)25(37)30(19,31)6/h15,18-19,21,25,35,37,39H,9-14H2,1-8H3/t15?,18?,19-,21?,25-,28+,29?,30+,31?/m1/s1 methyl 6-[(10S,12S,13R,17S)-12,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-4-oxoheptanoate 560.3 5319659 BXGC0024867 Eugeniin C41H30O26 JCGHAEBIBSEQAD-UUUCSUBKSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](O[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9 938.1 442679 50250989 CHEMBL450745 BXGC0024868 Octen-1-ol, acetate C8H16O.C2H4O2 CHJCXPJPJQGTQK-UHFFFAOYSA-M CC(=O)O.CCCCCCC=C[O-] InChI=1S/C8H16O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h7-9H,2-6H2,1H3;1H3,(H,3,4)/p-1 oct-1-en-1-ol;acetate 127.11 53438751 BXGC0024869 n.a C10H16O2 DOSSOWWECQMMRD-DTWKUNHWSA-N O=C[C@@H]1C[C@@H](O)C(=CC1(C)C)C InChI=1S/C10H16O2/c1-7-5-10(2,3)8(6-11)4-9(7)12/h5-6,8-9,12H,4H2,1-3H3/t8-,9+/m0/s1 168.12 131080776 BXGC0024870 n.a C32H36O11 ZSODSWLIDALHEY-YMIPGLTLSA-N C/C=C(\C(=O)O[C@H]1c2cc3OCOc3c3c2[C@@]2(CO3)C(=C(OC)C(=O)C=C2[C@@H]([C@@]([C@H]1C)(C)O)OC(=O)/C(=C\C)/C)OC)/C InChI=1S/C32H36O11/c1-9-15(3)29(34)42-23-17(5)31(6,36)27(43-30(35)16(4)10-2)19-12-20(33)24(37-7)28(38-8)32(19)13-39-26-22(32)18(23)11-21-25(26)41-14-40-21/h9-12,17,23,27,36H,13-14H2,1-8H3/b15-9-,16-10-/t17-,23+,27-,31-,32-/m0/s1 596.23 BXGC0024871 9-(3-Methylbutanoyl)-8,10-Dehydrothymol C15H20O3 IYXKURCVMVQNOD-UHFFFAOYSA-N CC(CC(=O)OCC(=C)c1ccc(cc1O)C)C InChI=1S/C15H20O3/c1-10(2)7-15(17)18-9-12(4)13-6-5-11(3)8-14(13)16/h5-6,8,10,16H,4,7,9H2,1-3H3 2-(2-hydroxy-4-methylphenyl)prop-2-enyl 3-methylbutanoate 248.14 53262899 CHEMBL1795986 BXGC0024872 1-((3-methylbutanoyl)phloroglucinyl)-beta-D-glucopyranoside C17H24O9 SYVLRDXITUYNAK-USACIQFYSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CC(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O9/c1-7(2)3-9(20)13-10(21)4-8(19)5-11(13)25-17-16(24)15(23)14(22)12(6-18)26-17/h4-5,7,12,14-19,21-24H,3,6H2,1-2H3/t12-,14-,15+,16-,17-/m1/s1 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methylbutan-1-one 372.14 11485574 50260072 CHEMBL484029 BXGC0024873 n.a C10H12O4 YMKWNRDVGOVSHY-RBXMUDONSA-N O=C1C=C[C@@H]2[C@H](O1)C=C[C@H](O2)[C@@H](O)C InChI=1S/C10H12O4/c1-6(11)7-2-3-9-8(13-7)4-5-10(12)14-9/h2-9,11H,1H3/t6-,7-,8+,9+/m0/s1 196.07 BXGC0024874 n.a C38H56N4O10 AXMBOTQJXJGDRS-QGBSCAKCSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)CCCCCCC(=N[C@H](C(=O)O)CCCNC(=N)N)O InChI=1S/C38H56N4O10/c1-35-16-13-27-28(38(35,50)19-15-26(35)24-10-11-31(45)51-22-24)14-18-37(49)21-25(12-17-36(27,37)23-43)52-32(46)9-5-3-2-4-8-30(44)42-29(33(47)48)7-6-20-41-34(39)40/h10-11,22-23,25-29,49-50H,2-9,12-21H2,1H3,(H,42,44)(H,47,48)(H4,39,40,4 728.4 BXGC0024875 Elemene C15H24 OPFTUNCRGUEPRZ-RRFJBIMHSA-N C=C[C@]1(C)CC[C@@H](C[C@@H]1C(=C)C)C(=C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15+/m0/s1 (1S,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane 204.19 6431151 CHEMBL479707 BXGC0024876 Rarasaponin III C48H76O17 ZIRMNOUZKRFCMK-MJWHIBESSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)OC(=O)C)O)O)O InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7 924.51 24866792 BXGC0024877 n.a C37H54O6 XMKJZHFUCPILAV-KCIIJXOJSA-N CO[C@@H]1[C@H](O)[C@@H]2[C@@H]3[C@@H](C)C(=CC[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)Oc1ccc(cc1)O)C)C)C(=O)O)C InChI=1S/C37H54O6/c1-21-13-18-37(32(40)41)20-19-35(6)28(27(37)22(21)2)29(39)30(42-8)31-34(5)16-15-26(43-24-11-9-23(38)10-12-24)33(3,4)25(34)14-17-36(31,35)7/h9-13,22,25-31,38-39H,14-20H2,1-8H3,(H,40,41)/t22-,25-,26-,27-,28-,29+,30+,31+,34-,35+,36+,37-/m0/ 594.39 BXGC0024878 Hygrine C8H15NO ADKXZIOQKHHDNQ-UHFFFAOYSA-O CC(=O)CC1CCC[NH+]1C InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1 1-(1-methylpyrrolidin-1-ium-2-yl)propan-2-one 142.12 25200410 BXGC0024879 Biondinin D C19H24O3 QDCGSCBAIQIGDY-RGLYEPCHSA-N O=C(O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)/C=C\c1ccc(cc1)O InChI=1S/C19H24O3/c1-18(2)14-10-11-19(18,3)16(12-14)22-17(21)9-6-13-4-7-15(20)8-5-13/h4-9,14,16,20H,10-12H2,1-3H3/b9-6-/t14-,16+,19+/m0/s1 [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 300.17 71448950 BXGC0024880 (14-Methyl-24-methylene-dihydroman-giferodiol)-14-methyl-24-methylene dihydroman-giferonate C62H98O4 QDATYIQZEJAOPH-LCKYSGLKSA-N CC(C(=C)CCC(C1CCC2([C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)COC(=O)C(C(=C)CCC(C1CCC2([C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CCC(=O)C2(C)C)C)C)C InChI=1S/C62H98O4/c1-38(15-17-40(3)44-23-27-57(13)48-21-19-46-53(7,8)50(63)25-29-59(46)36-61(48,59)33-31-55(44,57)11)42(5)35-66-52(65)43(6)39(2)16-18-41(4)45-24-28-58(14)49-22-20-47-54(9,10)51(64)26-30-60(47)37-62(49,60)34-32-56(45,58)12/h40-50,63H,1-2,15 906.75 5319722 BXGC0024881 1-Oxoferruginol C20H28O2 WKKMTHCZFRDRBV-FXAWDEMLSA-N O=C1CCC([C@H]2[C@@]1(C)c1cc(O)c(cc1CC2)C(C)C)(C)C InChI=1S/C20H28O2/c1-12(2)14-10-13-6-7-17-19(3,4)9-8-18(22)20(17,5)15(13)11-16(14)21/h10-12,17,21H,6-9H2,1-5H3/t17-,20+/m0/s1 (4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthren-4-one 300.21 15241260 BXGC0024882 pentaacetyl geniposide C27H34O15 LKXMXUPYWQQHNY-JPGAYEHLSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2COC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C27H34O15/c1-12(28)35-9-17-7-8-18-19(25(33)34-6)10-37-26(21(17)18)42-27-24(40-16(5)32)23(39-15(4)31)22(38-14(3)30)20(41-27)11-36-13(2)29/h7,10,18,20-24,26-27H,8-9,11H2,1-6H3/t18-,20-,21-,22-,23+,24-,26+,27+/m1/s1 methyl (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 598.19 162083 BXGC0024883 Celereoside C20H24O10 JMWIRXQFQXREAB-BGARTESOSA-N OC[C@H]1O[C@@H](OC(C2Oc3c(C2)c(O)c2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-20(2,30-19-18(26)17(25)16(24)12(7-21)29-19)13-5-9-11(27-13)6-10-8(15(9)23)3-4-14(22)28-10/h3-4,6,12-13,16-19,21,23-26H,5,7H2,1-2H3/t12-,13?,16-,17+,18-,19+/m1/s1 4-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one 424.14 5488592 BXGC0024884 Scutellarioside II C24H28O12 MVTLXFDHKDVAIC-LQQBYVAQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)/C=C/c4ccc(cc4)O)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O12/c25-9-14-18(29)19(30)20(31)23(34-14)35-22-16-13(7-8-32-22)17(28)21-24(16,36-21)10-33-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-31H,9-10H2/b6-3+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 508.16 6443034 BXGC0024885 Cryptocaryanone A C17H14O4 VISHTIMCJNWYLP-CORIIIEPSA-N O=C1O[C@@H]2[C@H](C1)C1=C(C=C2)O[C@H](CC1=O)c1ccccc1 InChI=1S/C17H14O4/c18-12-9-15(10-4-2-1-3-5-10)20-14-7-6-13-11(17(12)14)8-16(19)21-13/h1-7,11,13,15H,8-9H2/t11-,13-,15+/m0/s1 (3aS,7R,9bR)-7-phenyl-3a,7,8,9b-tetrahydro-1H-furo[3,2-f]chromene-2,9-dione 282.09 10356404 CHEMBL1223795 BXGC0024886 1-[2,4,6-Trihydroxy-3-(beta-D-glucopyranosyloxy)phenyl]-3-(4-hydroxyphenyl)-1-propanone C21H24O11 IGIDPVZGPFZHQH-QOUKUZOOSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c(c2O)C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O11/c22-8-14-16(27)18(29)19(30)21(31-14)32-20-13(26)7-12(25)15(17(20)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,16,18-19,21-23,25-30H,3,6,8H2/t14-,16-,18+,19-,21+/m1/s1 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one 452.13 102467789 BXGC0024887 Comptonine C37H49NO10 UIBSPLYLQDXAJU-HHTMEHFJSA-N CC(=O)O[C@H]1CC(OC(=O)[C@@H](C(c2ccccc2)N(C)C)O)C(=C)C2[C@]1(C)C(OC(=O)C)[C@H](OC(=O)C)C1=C(C(=O)CC(C2)C1(C)C)C InChI=1S/C37H49NO10/c1-19-26-16-25-17-27(42)20(2)30(36(25,6)7)33(46-22(4)40)34(47-23(5)41)37(26,8)29(45-21(3)39)18-28(19)48-35(44)32(43)31(38(9)10)24-14-12-11-13-15-24/h11-15,25-26,28-29,31-34,43H,1,16-18H2,2-10H3/t25?,26?,28?,29-,31?,32+,33+,34?,37-/m0/s 667.34 5316030 BXGC0024888 Pseudoneolinderane C15H16O4 NJMLHRWYACXVHJ-IFUGULHKSA-N O=C1O[C@@H]2C=C1CC[C@@H]1O[C@@]1(Cc1c2c(C)co1)C InChI=1S/C15H16O4/c1-8-7-17-11-6-15(2)12(19-15)4-3-9-5-10(13(8)11)18-14(9)16/h5,7,10,12H,3-4,6H2,1-2H3/t10-,12+,15-/m1/s1 260.1 497202 BXGC0024889 2-methyl-3-methoxyanthraquinone C16H12O3 YJILUWQPXMLLTN-UHFFFAOYSA-N COc1cc2c(cc1C)C(=O)c1c(C2=O)cccc1 InChI=1S/C16H12O3/c1-9-7-12-13(8-14(9)19-2)16(18)11-6-4-3-5-10(11)15(12)17/h3-8H,1-2H3 2-methoxy-3-methylanthracene-9,10-dione 252.08 10514946 CHEMBL3912565 BXGC0024890 Salvianolic acid D C20H18O10 KFCMFABBVSIHTB-WUTVXBCWSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1CC(=O)O)O)O InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+/t16-/m1/s1 (2R)-2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 418.09 75412558 BXGC0024891 n.a C40H70O11 PRFYUYVIJXVABS-YJMSTTENSA-N CO[C@H]1C[C@H](CC[C@@H]([C@@H]([C@@H]([C@H]([C@H]([C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]2CC=C[C@H](O2)C[C@H](C/C=C(/C=C/C(=O)OC)\C)O)OC)C)O)O)C)O)C)O)C)O[C@H](C1)C InChI=1S/C40H70O11/c1-24(14-18-38(44)49-9)13-16-30(41)20-31-11-10-12-32(51-31)22-37(48-8)27(4)35(42)23-36(43)28(5)40(46)29(6)39(45)25(2)15-17-33-21-34(47-7)19-26(3)50-33/h10-11,13-14,18,25-37,39-43,45-46H,12,15-17,19-23H2,1-9H3/b18-14+,24-13+/t25-,26-,27- methyl (2E,4E,7S)-7-hydroxy-4-methyl-8-[(2S,6R)-2-[(2S,3S,4S,6R,7S,8S,9S,10S,11S)-4,6,8,10-tetrahydroxy-2-methoxy-13-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-3,7,9,11-tetramethyltridecyl]-3,6-dihydro-2H-pyran-6-yl]octa-2,4-dienoate 726.49 11967032 BXGC0024892 Gossypetin 3,3'-dimethyl ether C17H14O8 PWJLQVDWQPUCIF-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1OC)O InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-17(24-2)14(22)12-9(19)6-10(20)13(21)16(12)25-15/h3-6,18-21H,1-2H3 5,7,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one 346.07 21676153 BXGC0024893 lycorine C16H17NO4 XGVJWXAYKUHDOO-MSQAHXEGSA-N O[C@@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3 InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14+,15-,16-/m1/s1 287.12 12305849 CHEMBL583716 BXGC0024894 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-azaspiro[4.4]nona-3,7-diene-2,6,9-trione C32H20N4O4 VAARBHPRZVWJLJ-UHFFFAOYSA-N OC1=NC2(C(=C1O)c1c[nH]c3c1cccc3)C(=O)C(=C(C2=O)c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2 InChI=1S/C32H20N4O4/c37-28-27(21-15-35-24-12-6-3-9-18(21)24)32(36-31(28)40)29(38)25(19-13-33-22-10-4-1-7-16(19)22)26(30(32)39)20-14-34-23-11-5-2-8-17(20)23/h1-15,33-35,37H,(H,36,40) 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-azaspiro[4.4]nona-3,7-diene-2,6,9-trione 524.15 11283872 BXGC0024895 (1R,2R,3R)-2-carbamoyl-3-(trimethylammoniomethyl)cyclopropane-1-carboxylate C9H16N2O3 CDTNEFRBOKCSEE-QYNIQEEDSA-N OC(=N)[C@@H]1[C@H]([C@@H]1C(=O)[O-])C[N+](C)(C)C InChI=1S/C9H16N2O3/c1-11(2,3)4-5-6(8(10)12)7(5)9(13)14/h5-7H,4H2,1-3H3,(H2-,10,12,13,14)/t5-,6-,7+/m1/s1 (1S,2R,3R)-2-carbamoyl-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate 200.12 10013028 BXGC0024896 elliptone C20H16O6 KPSZGBRARBOMHQ-MSOLQXFVSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1ccoc1cc2 InChI=1S/C20H16O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-18H,9H2,1-2H3/t17-,18+/m1/s1 352.09 160477 CHEMBL451210 BXGC0024897 AKOS032962245 C20H28O2 HVTQZHAAIRBKHO-ABSDTBQOSA-N C=C1CC[C@@H]2[C@]([C@H]1C=CC1=CCOC1=O)(C)CCCC2(C)C InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/t16-,17-,20+/m0/s1 300.21 132587015 BXGC0024898 n.a C15H18O3 KUQPXODYYPYTSX-WCPYMQEGSA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@H]1[C@H](C)C(=O)C=C[C@@]1(C2)C InChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,9-11,13H,1,6-7H2,2-3H3/t9-,10+,11-,13+,15+/m0/s1 246.13 BXGC0024899 n.a C48H72O18 VZLBVKGFRIITIA-TXKKRBBSSA-N CO[C@@H]1C[C@@H](O[C@H]([C@@H]1O[C@@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C)O[C@H]1CC2=CC[C@H]3[C@@H]([C@@]2(CC1=O)C)CC[C@@](C3=O)(C)c1ccoc1C InChI=1S/C48H72O18/c1-22-28(13-15-58-22)47(5)14-12-29-27(45(47)54)11-10-26-16-31(30(50)20-48(26,29)6)62-36-17-32(55-7)42(23(2)59-36)64-37-18-33(56-8)43(24(3)60-37)65-38-19-34(57-9)44(25(4)61-38)66-46-41(53)40(52)39(51)35(21-49)63-46/h10,13,15,23-25,27,29, 936.47 BXGC0024900 Pekinenin C C20H30O2 VPJVJMGXZXEERF-FWLBMXHZSA-N O=C/C/1=C\[C@@H]2[C@H](C2(C)C)CC/C(=C/CC/C(=C/C[C@@H]1O)/C)/C InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12-13,17-19,22H,5,7-8,10-11H2,1-4H3/b14-6+,15-9+,16-12+/t17-,18-,19+/m1/s1 (1R,4E,8E,11S,12Z,14R)-11-hydroxy-4,8,15,15-tetramethylbicyclo[12.1.0]pentadeca-4,8,12-triene-12-carbaldehyde 302.22 72707210 BXGC0024901 (2S,3S,4R)-gamma-hydroxyisoleucine C6H13NO3 OSCCDBFHNMXNME-YUPRTTJUSA-N C[C@@H]([C@@H]([C@@H](C(=O)O)N)C)O InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1 (2S,3R,4S)-2-azaniumyl-4-hydroxy-3-methylpentanoate 147.09 6918732 CHEMBL508094 BXGC0024902 glucosylvitexin C27H30O15 NDSUKTASTPEKBX-LXXMDOISSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O15/c28-7-15-19(34)20(35)23(38)27(41-15)42-24-16(8-29)40-26(22(37)21(24)36)18-12(32)5-11(31)17-13(33)6-14(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-32,34-38H,7-8H2/t15-,16-,19-,20+,21-,22-,23-,24-,26+,27+/m1/s1 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 56776173 BXGC0024903 n.a C75H112O35 QSTBHNPMHXYCII-MAEWDLDLSA-N COc1ccc(cc1)C=CC(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@ InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5) 1572.7 BXGC0024904 n.a C20H32O4 WRCVUQWHXHGCEC-RULSARSZSA-N OC/C(=C/C(=O)O)/CC[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC=C2C)C)O InChI=1S/C20H32O4/c1-13-6-5-7-16-19(3,9-8-15(12-21)11-18(23)24)14(2)10-17(22)20(13,16)4/h6,11,14,16-17,21-22H,5,7-10,12H2,1-4H3,(H,23,24)/b15-11+/t14-,16-,17+,19+,20+/m1/s1 (E)-5-[(1S,2R,4S,4aR,8aR)-4-hydroxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid 336.23 44606240 CHEMBL1079949 BXGC0024905 n.a C25H26N2O9 RFCSEFDMNDMFCO-OUCBCNBBSA-N OC[C@H]1O[C@@H](OC2=C(C)C3=C[C@@H]4N(C(=O)C3=C(O2)O)CCc2c4[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H26N2O9/c1-10-13-8-15-18-12(11-4-2-3-5-14(11)26-18)6-7-27(15)22(32)17(13)23(33)35-24(10)36-25-21(31)20(30)19(29)16(9-28)34-25/h2-5,8,15-16,19-21,25-26,28-31,33H,6-7,9H2,1H3/t15-,16+,19+,20-,21+,25-/m0/s1 498.16 BXGC0024906 glycosylated resveratrol C20H22O8 HSTZMXCBWJGKHG-UABZBGRASA-N OC[C@H]1O[C@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20+/m1/s1 (2R,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 390.13 11968839 7KP BXGC0024907 Cellulose C12H22O11 GUBGYTABKSRVRQ-OMNYSSFVSA-N OCC1O[C@@H](O)C([C@@H]([C@@H]1O[C@@H]1OC(CO)[C@H]([C@H](C1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5-,6-,7+,8?,9?,10-,11-,12+/m1/s1 (3S,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 24802025 BXGC0024908 D-pantothenic acid C9H17NO5 GHOKWGTUZJEAQD-SSDOTTSWSA-N OCC([C@@H](C(=NCCC(=O)O)O)O)(C)C InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m1/s1 3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 219.11 5748353 CHEMBL1741144 BXGC0024909 Gypensapogenin B C30H42O2 NNUMQZNZQGQGCN-AGHUFMIKSA-N CC(=C1CC(=CC1=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CCC2=C1[C@H]1CC[C@H](O1)C2(C)C)C)C InChI=1S/C30H42O2/c1-17(2)20-15-18(16-24(20)31)19-11-13-29(5)21(19)7-8-23-27-22(12-14-30(23,29)6)28(3,4)26-10-9-25(27)32-26/h16,19,21,23,25-26H,7-15H2,1-6H3/t19-,21-,23-,25-,26+,29-,30-/m1/s1 434.32 57400364 50423981 CHEMBL1951708 BXGC0024910 D-malate C4H6O5 BJEPYKJPYRNKOW-UWTATZPHSA-L [O-]C(=O)C[C@H](C(=O)[O-])O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1 (2R)-2-hydroxybutanedioate 132.01 5459794 BXGC0024911 (+)-Epijuvabione C16H26O3 IIWNDLDEVPJIBT-STQMWFEESA-N COC(=O)C1=CC[C@@H](CC1)[C@H](CC(=O)CC(C)C)C InChI=1S/C16H26O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13-/m0/s1 methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylate 266.19 10923485 BXGC0024912 n.a C15H18O4 OOFQAUVGYPFQPZ-ZCRGAIPPSA-N C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1([C@@H]2[C@@](C)(O)C=C1)O InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(16)19-11(10)12-14(3,17)6-7-15(8,12)18/h6-7,10-12,17-18H,1-2,4-5H2,3H3/t10-,11-,12-,14-,15+/m0/s1 262.12 BXGC0024913 3beta-Acetoxy-2alpha,4beta,11alpha,14beta-tetrahydroxy-12-oxo-20,21,22,23-tetradehydro-5alpha-bufanolide C26H34O9 AONGXMHJCBLQLD-FTKYUGHUSA-N CC(=O)O[C@H]1[C@H](O)C[C@]2([C@H]([C@H]1O)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C26H34O9/c1-12(27)35-22-17(28)10-24(2)16(20(22)30)6-5-15-19(24)21(31)23(32)25(3)14(8-9-26(15,25)33)13-4-7-18(29)34-11-13/h4,7,11,14-17,19-22,28,30-31,33H,5-6,8-10H2,1-3H3/t14-,15-,16+,17-,19-,20-,21+,22+,24+,25+,26+/m1/s1 [(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-2,4,11,14-tetrahydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 490.22 21579655 BXGC0024914 apiosylrhododendrin C21H32O11 QJVVGCSWIOLQDG-RXINVPCFSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-20,22-28H,2-3,8-10H2,1H3/t11-,14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol 460.19 101664402 BXGC0024915 Dehydroglaucine C21H23NO4 RZUHGAKUNBFQJS-UHFFFAOYSA-N COc1cc2c(cc1OC)cc1c3c2c(OC)c(OC)cc3CCN1C InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3 353.16 398788 CHEMBL1412163 BXGC0024916 fargesone A C21H24O6 COELSLLVNMRXHB-AMINHBBYSA-N C=CC[C@@H]1C(=O)C=C([C@]2([C@@H]1O[C@H]([C@@H]2C)c1ccc2c(c1)OCO2)OC)OC InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14+,19+,20+,21+/m0/s1 (2R,3S,3aS,7S,7aR)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one 372.16 11068719 BXGC0024917 1-ALLYLNAPHTHALENE C13H12 RJFCFNWLPJRCLR-UHFFFAOYSA-N C=CCc1cccc2c1cccc2 InChI=1S/C13H12/c1-2-6-11-8-5-9-12-7-3-4-10-13(11)12/h2-5,7-10H,1,6H2 1-prop-2-enylnaphthalene 168.09 17217 BXGC0024918 J3.574.853I C17H26O3 RDIMTXDFGHNINN-IXDOHACOSA-N CCCCCCC[C@@H]([C@@H](CC#CC#C[C@@H](C=C)O)O)O InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1 (3R,9R,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol 278.19 95359672 BXGC0024919 chrysanthenyl acetate C12H18O2 UASZOTVHPVEMQR-UHFFFAOYSA-N CC(=O)OC1C2CC=C(C1C2(C)C)C InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3 (4,6,6-trimethyl-7-bicyclo[3.1.1]hept-3-enyl) acetate 194.13 162747 BXGC0024920 STILBOSTEMIN D C16H18O3 LLRJCKLNDNKRTF-UHFFFAOYSA-N COc1ccccc1CCc1cc(O)c(c(c1)O)C InChI=1S/C16H18O3/c1-11-14(17)9-12(10-15(11)18)7-8-13-5-3-4-6-16(13)19-2/h3-6,9-10,17-18H,7-8H2,1-2H3 5-[2-(2-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diol 258.13 15222503 CHEMBL462852 BXGC0024921 Isoamyl senecioate C10H18O2 DBGLRAHCYJTYEH-UHFFFAOYSA-N CC(CCOC(=O)C=C(C)C)C InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h7-8H,5-6H2,1-4H3 3-methylbutyl 3-methylbut-2-enoate 170.13 92570 BXGC0024922 dimethoxy Curcumin C23H24O8 JJATURCWNDKGTJ-UHFFFAOYSA-N COC(Oc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O)OC InChI=1S/C23H24O8/c1-28-21-12-15(6-10-19(21)26)4-8-17(24)14-18(25)9-5-16-7-11-20(27)22(13-16)31-23(29-2)30-3/h4-13,23,26-27H,14H2,1-3H3 1-[3-(dimethoxymethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 428.15 53442582 BXGC0024923 N-Methylhumantenirine C22H28N2O4 ILXSNNTYRNLDCX-WLRTZDKTSA-N CON1c2cc(OC)ccc2C2(C1=O)CC1N(C)C/C(=C\C)/C3CC2OCC13 InChI=1S/C22H28N2O4/c1-5-13-11-23(2)19-10-22(20-9-15(13)16(19)12-28-20)17-7-6-14(26-3)8-18(17)24(27-4)21(22)25/h5-8,15-16,19-20H,9-12H2,1-4H3/b13-5+ 384.2 6442992 BXGC0024924 n.a C12H14N2O4S VANPWLVSXXJWMF-UHFFFAOYSA-N O=[S-](=O)(=O)Oc1ccc2c3c1[N+](C)(C)CCc3c[nH]2 InChI=1S/C12H14N2O4S/c1-14(2)6-5-8-7-13-9-3-4-10(12(14)11(8)9)18-19(15,16)17/h3-4,7,13H,5-6H2,1-2H3 282.07 BXGC0024925 rubiarbonone B C30H48O4 BNCWPGHWXAEYNK-MEKJSECDSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H48O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-22,24-25,31-33H,9-16H2,1-7H3/t19-,20-,21+,22-,24-,25+,27+,28-,29+,30+/m0/s1 (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one 472.36 44566782 CHEMBL511777 BXGC0024926 Scopolamine C17H21NO4 STECJAGHUSJQJN-YXMSTPNBSA-N OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@@H](C1)[C@H]1[C@H]2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1 303.15 5284456 50368127 BXGC0024927 Oxytocin C43H66N12O12S2 XNOPRXBHLZRZKH-MQYCRUOZSA-N CC[C@@H]([C@@H]1N=C(O)[C@H](Cc2ccc(cc2)O)N=C(O)[C@@H](N)CSSC[C@H](N=C([C@@H](N=C([C@@H](N=C1O)CCC(=N)O)O)CC(=N)O)O)C(=O)N1CCCC1C(=N[C@H](C(=NCC(=N)O)O)CC(C)C)O)C InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56 1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-met 1006.44 53477758 BXGC0024928 Isobutyrophenone C10H12O BSMGLVDZZMBWQB-UHFFFAOYSA-N CC(C(=O)c1ccccc1)C InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3 2-methyl-1-phenylpropan-1-one 148.09 69144 CHEMBL3187314 BXGC0024929 Visnagin C13H10O4 NZVQLVGOZRELTG-UHFFFAOYSA-N COc1c2c(=O)cc(oc2cc2c1cco2)C InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3 4-methoxy-7-methylfuro[3,2-g]chromen-5-one 230.06 6716 50051349 CHEMBL45176 BXGC0024930 Aplysiol C C30H51BrO5 GNYKSGURCLGHOD-KMJZPMASSA-N CC(=CCC[C@]([C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@H]2[C@](O1)(C)CC[C@@H](O2)[C@]1(C)CC[C@H](C(O1)(C)C)Br)(O)C)C InChI=1S/C30H51BrO5/c1-20(2)10-9-16-27(5,32)22-14-18-29(7,34-22)25-12-11-23-28(6,35-25)19-15-24(33-23)30(8)17-13-21(31)26(3,4)36-30/h10,21-25,32H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,27-,28+,29+,30+/m1/s1 (2R)-2-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol 570.29 101519535 BXGC0024931 Veprisinium C18H24NO5 JMTFDAITMMIATI-UHFFFAOYSA-N COc1c2ccc(c(c2n(c2=[O+]C(Cc12)C(O)(C)C)C)OC)OC InChI=1S/C18H24NO5/c1-18(2,20)13-9-11-15(22-5)10-7-8-12(21-4)16(23-6)14(10)19(3)17(11)24-13/h7-8,13,20H,9H2,1-6H3/q+1 2-(4,7,8-trimethoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-9-ium-2-yl)propan-2-ol 334.17 4486242 BXGC0024932 7-epi-Neovibsanin D C26H38O7 DIEFFKCJCDUOGU-WLQATPCVSA-N OOC(/C=C/C[C@@]1(C)CC=C2[C@]3([C@@H]1/C=C/OC(=O)C=C(C)C)O[C@](C[C@@H]3OC2)(C)OC)(C)C InChI=1S/C26H38O7/c1-18(2)15-22(27)30-14-10-20-24(5,12-8-11-23(3,4)33-28)13-9-19-17-31-21-16-25(6,29-7)32-26(19,20)21/h8-11,14-15,20-21,28H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t20-,21+,24+,25+,26-/m1/s1 [(E)-2-[(2S,3aS,8S,9R,9aS)-8-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-methoxy-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate 462.26 11385697 BXGC0024933 3,6-Di-O-Galloyl-1,5-Anhydro-D-Glucitol C20H20O13 DMAVXTZPBCNESC-MJSCVDMRSA-N O[C@H]1CO[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C20H20O13/c21-9-1-7(2-10(22)15(9)26)19(29)32-6-14-17(28)18(13(25)5-31-14)33-20(30)8-3-11(23)16(27)12(24)4-8/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17+,18+/m0/s1 [(2R,3R,4R,5S)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 468.09 53233246 CHEMBL1933685 BXGC0024934 Sesaminone C20H18O7 RZIWMSJDPYUACC-PJSUUKDQSA-N OC[C@@H]1[C@H](OC[C@@H]1C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14-,20+/m0/s1 1,3-benzodioxol-5-yl-[(3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]methanone 370.11 10523159 BXGC0024935 julibroside J1 C101H160O49 NXNQBJVYRRDDOL-JHSBMFLSSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CC[C@@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C InChI=1S/C101H160O49/c1-16-96(11,149-89-74(125)65(116)58(109)41(4)134-89)26-18-20-40(3)82(128)143-77-42(5)136-90(75(126)69(77)120)150-97(12,17-2)27-19-21-44(33-102)83(129)141-57-32-101(93(130)148-92-81(68(119)62(113)50(35-104)139-92)147-88-76(127)79(145-8 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R, 2157 6449968 BXGC0024936 (1S,2R)-1-(3,4-Dimethoxyphenyl)-2-(2,6-dimethoxy-4-allylphenoxy)-1-propanol C22H28O6 IQBXVNSNERBTIG-SPLOXXLWSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)OC)O)C InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3/t14-,21-/m1/s1 (1S,2R)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol 388.19 44566598 CHEMBL463097 BXGC0024937 homocapsaicin C19H29NO3 MLJGZARGNROKAC-VQHVLOKHSA-N CCC(/C=C/CCCCC(=NCc1ccc(c(c1)OC)O)O)C InChI=1S/C19H29NO3/c1-4-15(2)9-7-5-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+ (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyldec-6-enamide 319.21 11674147 BXGC0024938 6,8-Diprenylkaempferol C25H26O6 HKKPHUAEOHCSKC-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O)C InChI=1S/C25H26O6/c1-13(2)5-11-17-20(27)18(12-6-14(3)4)25-19(21(17)28)22(29)23(30)24(31-25)15-7-9-16(26)10-8-15/h5-10,26-28,30H,11-12H2,1-4H3 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one 422.17 1849 CHEMBL516427 BXGC0024939 2-O-Ethylkallolide A C22H28O4 UJFMLTLCPYIUEE-KRQVXIAISA-N CCO[C@H]1[C@@H](CCC2=C[C@H]([C@H](c3oc1c(C)c3)C(=C)C)OC2=O)C(=C)C InChI=1S/C22H28O4/c1-7-24-21-16(12(2)3)9-8-15-11-18(26-22(15)23)19(13(4)5)17-10-14(6)20(21)25-17/h10-11,16,18-19,21H,2,4,7-9H2,1,3,5-6H3/t16-,18+,19-,21-/m0/s1 356.2 10665972 BXGC0024940 n.a C15H22O3 YUFPPXLSFYVMFY-GLQYFDAESA-N OC[C@@]([C@H]1CC[C@]2(C(=C(C)C(=O)C=C2)C1)C)(O)C InChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h5,7,11,16,18H,4,6,8-9H2,1-3H3/t11-,14+,15-/m0/s1 (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one 250.16 71524402 BXGC0024941 Itaconic anhydride C5H4O3 OFNISBHGPNMTMS-UHFFFAOYSA-N O=C1OC(=O)C(=C)C1 InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2 3-methylideneoxolane-2,5-dione 112.02 75110 50108508 CHEMBL87967 BXGC0024942 5,3',4'-Trihydroxy-6,7,5'-trimethoxyflavone C18H16O8 JBUFPFWXCGXXLP-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1cc(O)c(c(c1)OC)O InChI=1S/C18H16O8/c1-23-13-5-8(4-10(20)16(13)21)11-6-9(19)15-12(26-11)7-14(24-2)18(25-3)17(15)22/h4-7,20-22H,1-3H3 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one 360.08 14104185 BXGC0024943 [16alpha,28-Dihydroxy-28-oxooleana-12-ene-3beta-yl]2-O-(beta-D-glucopyranosyloxy)-beta-D-glucopyranoside C42H68O15 YMLZQDKTSOSGGN-VVJIWJAZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)OO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H68O15/c1-37(2)14-15-42(36(51)52)21(16-37)20-8-9-25-39(5)12-11-27(38(3,4)24(39)10-13-40(25,6)41(20,7)17-26(42)45)55-35-33(31(49)29(47)23(19-44)54-35)56-57-34-32(50)30(48)28(46)22(18-43)53-34/h8,21-35,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+, (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tet 812.46 101243986 BXGC0024944 n.a C19H23ClO7 ASZQCWYVQBKBBJ-KOAAHNDQSA-N COc1cc(O)c2c(c1Cl)/C=C/C[C@H](O)[C@H](O)[C@@H](/C=C/C[C@@H](OC2=O)C)O InChI=1S/C19H23ClO7/c1-10-5-3-7-12(21)18(24)13(22)8-4-6-11-16(19(25)27-10)14(23)9-15(26-2)17(11)20/h3-4,6-7,9-10,12-13,18,21-24H,5,8H2,1-2H3/b6-4+,7-3+/t10-,12+,13-,18+/m0/s1 398.11 BXGC0024945 n.a C19H22N2O VXTDUGOBAOLMED-JETRVRJXSA-N C/C=C\1/CN2[C@H]3[C@H]([C@@H]1C[C@@H]2c1c(C3)c2c([nH]1)cccc2)CO InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15+,17-,18-/m1/s1 294.17 BXGC0024946 3-O-Methylellagic acid 3'-O-alpha-4''-O-acetylrhamnopyranoside C23H20O13 BQACUXSQZVEJCN-LUCIMJCXSA-N COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)OC(=O)C InChI=1S/C23H20O13/c1-6-16(33-7(2)24)14(27)15(28)23(32-6)36-18-11(26)5-9-13-12-8(22(30)35-20(13)18)4-10(25)17(31-3)19(12)34-21(9)29/h4-6,14-16,23,25-28H,1-3H3/t6-,14-,15+,16+,23-/m0/s1 504.09 6325650 BXGC0024947 n.a C33H50O8 YJJWILCYIMMPAS-LCWWZWNCSA-N CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)O)\CCC=C(C)C)CC[C@H]1[C@]2(C)[C@@H](O)[C@H](OC(=O)C)[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)C InChI=1S/C33H50O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,18,22-25,27-29,36-37H,9,11-16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,23-,24+,25-,27-,28-,29+,31-,32+,33-/m1/s1 574.35 BXGC0024948 1,3,3-Trimethyl-2-(2-methyl-cyclopropyl)-cyclohexene C13H22 BIJUQTKPTMHITN-UHFFFAOYSA-N CC1CC1C1=C(C)CCCC1(C)C InChI=1S/C13H22/c1-9-6-5-7-13(3,4)12(9)11-8-10(11)2/h10-11H,5-8H2,1-4H3 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene 178.17 595941 BXGC0024949 Gomisin K1 C23H30O6 RCPUCQCVTDMJGJ-QWHCGFSZSA-N COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c(c(c3)O)OC InChI=1S/C23H30O6/c1-12-8-14-10-16(24)20(26-4)22(28-6)18(14)19-15(9-13(12)2)11-17(25-3)21(27-5)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1 402.2 5317805 BXGC0024950 CIS-2-PENTENENITRILE C5H7N ISBHMJZRKAFTGE-ARJAWSKDSA-N CC/C=C\C#N InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3- (Z)-pent-2-enenitrile 81.06 6433944 CHEMBL3185899 BXGC0024951 Garcihombronanes C C31H48O4 DSRXFFLSYVPYKU-NVHZQPCMSA-N COC(=O)/C(=C/[C@@H](C[C@H]([C@]1(C)CC=C2[C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)O)/C InChI=1S/C31H48O4/c1-19(27(34)35-8)17-21(32)18-20(2)30(6)15-12-24-22-9-10-25-28(3,4)26(33)13-14-29(25,5)23(22)11-16-31(24,30)7/h12,17,20-21,25-26,32-33H,9-11,13-16,18H2,1-8H3/b19-17+/t20-,21+,25+,26-,29-,30+,31-/m1/s1 methyl (E,4R,6R)-4-hydroxy-6-[(3R,5R,10S,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate 484.36 44593343 CHEMBL511954 BXGC0024952 zhebeinine C27H45NO3 IUKLSMSEHKDIIP-SWOAVMBCSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@H](C)CC[C@H]2[C@@]1(C)O)C InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23-,24+,25+,26-,27+/m1/s1 431.34 21121503 BXGC0024953 Pterosin C C14H18O3 QQPCNRKHGFIVLH-ZANVPECISA-N OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O)C InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13-/m0/s1 (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one 234.13 186209 CHEMBL3526273 BXGC0024954 Nikoenoside C16H24O9 AXVQBEOSDFFBRM-XYFZXANASA-N OC[C@H]1O[C@@H](OCc2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O9/c1-21-9-4-8(5-10(22-2)15(9)23-3)7-24-16-14(20)13(19)12(18)11(6-17)25-16/h4-5,11-14,16-20H,6-7H2,1-3H3/t11-,12-,13+,14-,16-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxane-3,4,5-triol 360.14 11810517 CHEMBL4070101 BXGC0024955 n.a C13H18O4 NQBCCNHGJDEUDS-JTQLQIEISA-N COC1=CC(=O)[C@H](C(=O)C1(C)C)C(=O)C(C)C InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3/t10-/m0/s1 238.12 BXGC0024956 Scutamoenin C16H14O6 SAJHRQBGZMZGMA-UHFFFAOYSA-N COc1cc2OC(CC(=O)c2c(c1)O)c1c(O)cccc1O InChI=1S/C16H14O6/c1-21-8-5-11(19)16-12(20)7-14(22-13(16)6-8)15-9(17)3-2-4-10(15)18/h2-6,14,17-19H,7H2,1H3 2-(2,6-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one 302.08 5321200 BXGC0024957 Oplopanone C15H26O2 WLXJHVQYKOJBBN-UHFFFAOYSA-N CC(C1CCC(C2C1C(CC2)C(=O)C)(C)O)C InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3 1-(4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl)ethanone 238.19 539857 BXGC0024958 Lutein-3-linolenate C58H84O3 QDCQOKGGYSYLJF-HRGDZSMQSA-N CC/C=C\C/C=C\CC=CCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(/C=C\C=C(/C=C/C1C(=CC(CC1(C)C)O)C)\C)\C)/C)/C)C InChI=1S/C58H84O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h13-14,16-17,19-20,27-36,38-42,52-54,59H,12,15,18,21-26, [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] (12Z,15Z)-octadeca-9,12,15-trienoate 828.64 6325551 BXGC0024959 pangamic acid C10H19NO8 ZQTHOIGMSJMBLM-BUJSFMDZSA-N O[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)COC(=O)CN(C)C InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m1/s1 (2R,3S,4R,5R)-6-[2-(dimethylazaniumyl)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate 281.11 45934203 CHEMBL3707449 BXGC0024960 n.a C20H28O5 FFCNNRVCNZPRLJ-QBCBYSJYSA-N CC(CC(=O)O[C@H]1C/C=C(\C)/CC[C@@H]2[C@@H]([C@H]3[C@]1(C)O3)OC(=O)C2=C)C InChI=1S/C20H28O5/c1-11(2)10-16(21)23-15-9-7-12(3)6-8-14-13(4)19(22)24-17(14)18-20(15,5)25-18/h7,11,14-15,17-18H,4,6,8-10H2,1-3,5H3/b12-7+/t14-,15-,17-,18-,20+/m0/s1 348.19 BXGC0024961 Meliatoosenin N C36H48O10 WECTYIXOCLBPDD-YVBGTGFXSA-N CO[C@H]1O[C@H]2C[C@H](C(=C2[C@]2([C@H](C1)[C@@]1(C)[C@@H](OC(=O)C)C[C@H]([C@@]3([C@@H]1[C@H]([C@H]2OC(=O)/C(=C/C)/C)OC3)C)OC(=O)C)C)C)c1ccoc1 InChI=1S/C36H48O10/c1-10-18(2)33(39)46-32-30-31-34(6,17-42-30)26(43-20(4)37)15-27(44-21(5)38)35(31,7)25-14-28(40-9)45-24-13-23(22-11-12-41-16-22)19(3)29(24)36(25,32)8/h10-12,16,23-28,30-32H,13-15,17H2,1-9H3/b18-10+/t23-,24+,25-,26-,27+,28+,30-,31+,32-,34- 640.32 56950632 BXGC0024962 n.a C48H82O19 FBFMBWCLBGQEBU-APLZVBQDSA-N OC[C@H]1O[C@H](O[C@@H]2C[C@@]3(C)[C@H]([C@]4([C@@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)(CCC=C(C)C)C)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11- 962.55 BXGC0024963 Taccalonolide L C36H46O15 PKCWGPIJGQKWGE-HVQRTESASA-N OCC(=O)O[C@H]1[C@H](OC(=O)C)[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)[C@@H](OC(=O)C)[C@H]4O[C@H]4C[C@@H]1C(=O)[C@@H]3O)[C@H]([C@@H]1[C@@H]2[C@H](C)C=C2[C@]1(C)[C@](C)(O)C(=O)O2)OC(=O)C InChI=1S/C36H46O15/c1-12-9-18-35(7,36(8,45)32(44)50-18)24-21(12)34(6)22(28(24)46-13(2)38)20-23(29(51-19(41)11-37)31(34)48-15(4)40)33(5)16(25(42)26(20)43)10-17-27(49-17)30(33)47-14(3)39/h9,12,16-17,20-24,26-31,37,43,45H,10-11H2,1-8H3/t12-,16-,17+,20+,21+,2 718.28 101995300 BXGC0024964 3-methylpentylbenzene C12H18 PVXCNEZDIJHZQB-UHFFFAOYSA-N CCC(CCc1ccccc1)C InChI=1S/C12H18/c1-3-11(2)9-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 3-methylpentylbenzene 162.14 521502 BXGC0024965 Limonene C10H16 XMGQYMWWDOXHJM-SNVBAGLBSA-N CC1=CC[C@H](CC1)C(=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 (4S)-1-methyl-4-prop-1-en-2-ylcyclohexene 136.13 439250 CHEMBL236688 BXGC0024966 (2E,4E,12E)-N-Isobutyl-2,4,12-tetradecatriene-8,10-diynamide C18H23NO GUJXDSIRNUISDE-CTAVSSKASA-N C/C=C/C#CC#CCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C18H23NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-5,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,13-12+,15-14+ (2E,4E,12E)-N-(2-methylpropyl)tetradeca-2,4,12-trien-8,10-diynamide 269.18 14427417 BXGC0024967 n.a C25H28O6 RIWDYFGEQJAMKI-GOSISDBHSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)[C@H](CO2)c1ccc(c(c1O)CC=C(C)C)O)C InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3/t18-/m1/s1 424.19 137637878 CHEMBL4064802 BXGC0024968 n.a C20H34O2 LCYWCTWYVKIBSA-FUPFEQNASA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15-,16+,18-,19+,20-/m1/s1 306.26 12112093 CHEMBL3357414 BXGC0024969 Asparagoside A C33H54O8 ZNEIIZNXGCIAAL-TXUJEBAWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 578.38 440454 BXGC0024970 Dodecaprenol C60H98O BDMCAOBQLHJGBE-GNZYJLLNSA-N OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C)\C InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,3 (2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol 834.76 14380581 BXGC0024971 3beta,23-Dihydroxyurs-12,18-diene-28-oic acid beta-D-glucopyranosyl ester C36H56O9 ZMOGQUZDNDWVKU-KSYMCXMQSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,19,22-25,27-30,37-42H,8-18H2,1-6H3/t19-,22-,23-,24-,25+,27-,28+,29-,30+,32+,33+,34-,35-,3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate 632.39 76308704 CHEMBL2269904 BXGC0024972 benzoylpaeoniflorin C30H32O12 LATYEZNGPQKAIK-HRCYFWENSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@@]12C[C@@H]3[C@@]2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 584.19 21631106 BXGC0024973 Pleiocarpamine C20H22N2O2 NTMOAQDHNZYZMZ-KGVSQERTSA-N COC(=O)C1C2CC3c4n1c1ccccc1c4CCN3C/C/2=C\C InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3+ 322.17 5367881 BXGC0024974 Iridoid C20H24O12 XFIOZCMKPNZOII-RJMCEWFISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@]2(C=C3)C=C(C(=O)O2)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1 methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 456.13 453214 BXGC0024975 Mannoheptulose C7H14O7 HAIWUXASLYEWLM-VEIUFWFVSA-N OC[C@H]1O[C@@](O)(CO)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5+,6+,7+/m1/s1 (2S,3S,4S,5S,6R)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol 210.07 441419 BXGC0024976 n.a C11H24O4S FCPKVEYWUZRDBY-QWRGUYRKSA-N CCC[C@@H](CCC[C@@H](COS(=O)(=O)O)C)C InChI=1S/C11H24O4S/c1-4-6-10(2)7-5-8-11(3)9-15-16(12,13)14/h10-11H,4-9H2,1-3H3,(H,12,13,14)/t10-,11-/m0/s1 252.14 BXGC0024977 n.a C30H50O4 NVFGZORIQJONJS-CGMDABBRSA-N OC/C(=C\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C)/C(=O)O InChI=1S/C30H50O4/c1-19(8-7-9-20(18-31)26(33)34)21-12-16-30(6)23-10-11-24-27(2,3)25(32)14-15-28(24,4)22(23)13-17-29(21,30)5/h9,19,21-25,31-32H,7-8,10-18H2,1-6H3,(H,33,34)/b20-9+/t19-,21-,22+,23-,24+,25-,28-,29-,30+/m1/s1 474.37 BXGC0024978 Neocandenatone C32H26O7 KVROCRIOSIBEDH-HNOWIDAKSA-N COC1=CC(=O)C(=C/C/1=C\1/Oc2cc3OC[C@H](Cc3cc2C(=C1)c1ccccc1)c1ccc(cc1O)OC)O InChI=1S/C32H26O7/c1-36-21-8-9-22(26(33)12-21)20-10-19-11-24-23(18-6-4-3-5-7-18)14-31(39-32(24)16-29(19)38-17-20)25-13-27(34)28(35)15-30(25)37-2/h3-9,11-16,20,33-34H,10,17H2,1-2H3/b31-25-/t20-/m0/s1 (4Z)-2-hydroxy-4-[(7R)-7-(2-hydroxy-4-methoxyphenyl)-4-phenyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-2-ylidene]-5-methoxycyclohexa-2,5-dien-1-one 522.17 641800 BXGC0024979 Chabamide F C32H34N2O6 DEWJJPMPIRTPPW-JZDZDGRVSA-N O=C([C@@H]1[C@H](C=C[C@H]([C@H]1/C=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)C(=O)N1CCCC1)N1CCCC1 InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)24(30(25)32(36)34-15-3-4-16-34)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2/b8-5+/t23-,24+,25-,30-/m0/s1 [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone 542.24 102480093 BXGC0024980 (13S)-Labd-8(20)-ene-15,19-dioic acid dimethyl ester C22H36O4 MMEXTNDBWOEMTB-ZGMMZYFLSA-N COC(=O)C[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)C InChI=1S/C22H36O4/c1-15(14-19(23)25-5)8-10-17-16(2)9-11-18-21(17,3)12-7-13-22(18,4)20(24)26-6/h15,17-18H,2,7-14H2,1,3-6H3/t15-,17-,18+,21+,22-/m0/s1 methyl (1S,4aR,5S,8aR)-5-[(3S)-5-methoxy-3-methyl-5-oxopentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 364.26 101987388 BXGC0024981 1-Hydroxy-7-hydroperoxy-3,7-dimethyl-2,5-octadiene-4-one C10H16O4 XJJPOJYHJBZLMP-HLQBBKRNSA-N OC/C=C(/C(=O)/C=C/C(OO)(C)C)\C InChI=1S/C10H16O4/c1-8(5-7-11)9(12)4-6-10(2,3)14-13/h4-6,11,13H,7H2,1-3H3/b6-4+,8-5+ (2E,5E)-7-hydroperoxy-1-hydroxy-3,7-dimethylocta-2,5-dien-4-one 200.1 13855814 BXGC0024982 6-Isopentenyloxyisobergapten C17H16O5 QYROBYWPUVLPTM-UHFFFAOYSA-N COc1c(OCC=C(C)C)c2occc2c2c1ccc(=O)o2 InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15(19-3)11-4-5-13(18)22-14(11)12-7-9-20-16(12)17/h4-7,9H,8H2,1-3H3 5-methoxy-6-(3-methylbut-2-enoxy)furo[2,3-h]chromen-2-one 300.1 3084412 BXGC0024983 3beta-[(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyl)oxy]-16alpha-hydroxyoleana-12-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C61H98O27 ZCCWQTVZGNRCJQ-MSDRGPICSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([ InChI=1S/C61H98O27/c1-24-36(65)40(69)44(73)51(81-24)86-48-31(23-78-26(3)62)84-50(47(76)43(48)72)80-22-30-39(68)42(71)46(75)53(83-30)88-55(77)61-18-17-56(4,5)19-28(61)27-11-12-33-58(8)15-14-35(57(6,7)32(58)13-16-59(33,9)60(27,10)20-34(61)64)85-54-49(38(67) [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2 1262.63 102271942 BXGC0024984 Hydroxyevodiamine C19H17N3O2 WCLDCQVGZXKRKT-UHFFFAOYSA-N O=C1c2ccccc2N(C2(N1CCc1c2[nH]c2c1cccc2)O)C InChI=1S/C19H17N3O2/c1-21-16-9-5-3-7-14(16)18(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)19(21,22)24/h2-9,20,24H,10-11H2,1H3 319.13 5318211 BXGC0024985 (-)-Demecolcine C21H25NO5 NNJPGOLRFBJNIW-HNNXBMFYSA-N CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1 (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one 371.17 220401 LON 50014872 CHEMBL312862 BXGC0024986 beta-Sitosteryl palmitate C45H80O2 IWTJDVBNIUPPPB-OUCRTXODSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@@H]2C(CCC(C(C)C)CC)C)C)C1)C InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35?,36?,38-,39?,40+,41?,42?,44-,45+/m0/s1 [(3S,10R,13R,17R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate 652.62 9961171 BXGC0024987 3Z,6Z,9Z-Heneicosatriene C21H38 KTTJXXJFKCTVBZ-JTBMWNAQSA-N CCCCCCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C21H38/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-21H2,1-2H3/b7-5-,13-11-,19-17- (3Z,6Z,9Z)-henicosa-3,6,9-triene 290.3 13116578 BXGC0024988 Nifedipine C17H18N2O6 HYIMSNHJOBLJNT-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 346.12 4485 DB01115 C5U 50101817 CHEMBL193 BXGC0024989 n.a C30H46O6 ZVUUAYBFJWOFDU-RSFWHGLKSA-N O=C1C[C@H](O)[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)[C@@H]([C@H]1O)O)C)C)C InChI=1S/C30H46O6/c1-25(2)15-17-16-9-10-18-29(7)19(26(3,4)36-22(33)14-20(29)31)13-21(32)30(18,8)28(16,6)12-11-27(17,5)24(35)23(25)34/h9,17-20,23-24,31,34-35H,10-15H2,1-8H3/t17-,18+,19-,20-,23+,24+,27+,28+,29+,30-/m0/s1 502.33 BXGC0024990 delta-Solamarine C39H63NO12 HQYJBHVOASMCAN-HQTVLBJQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3C(C)C3(O4)CCC(CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C39H63NO12/c1-18-7-12-39(40-15-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(47)34(30(44)27(17-42)50-36)51-35-32(46)31(45)29(43)26(16-41)49-35/h5,18-19,21-36,40-47H,6-17H2,1-4H3/t18?,19?,21-,22?,23?,24?,25? 737.44 24892900 BXGC0024991 (2Z)-5-{[(2E,4E,6E)-7-(2-Thienyl)-2,4,6-Heptatrienoyl]Amino}-2-Pentenyl 3-Methylbutanoate C21H27NO3S UXKHBPOYZOPFIH-MKAYIHSVSA-N CC(CC(=O)OC/C=C\CCN=C(/C=C/C=C/C=C/c1cccs1)O)C InChI=1S/C21H27NO3S/c1-18(2)17-21(24)25-15-9-5-8-14-22-20(23)13-7-4-3-6-11-19-12-10-16-26-19/h3-7,9-13,16,18H,8,14-15,17H2,1-2H3,(H,22,23)/b4-3+,9-5-,11-6+,13-7+ [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate 373.17 72696081 CHEMBL2442639 BXGC0024992 Iristectorin B C23H24O12 XVNKSNSGLVWSFS-ZVIVNLKOSA-N OCC1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-12-5-9(3-4-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15?,18-,20+,21?,23-/m1/s1 5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 44257354 BXGC0024993 6-Methylhepta-3,5-dien-2-one C8H12O KSKXSFZGARKWOW-GQCTYLIASA-N CC(=C/C=C/C(=O)C)C InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4+ (3E)-6-methylhepta-3,5-dien-2-one 124.09 5370101 BXGC0024994 dehydrorotenone C23H20O6 GFERNZCCTZEIET-MRXNPFEDSA-N COc1cc2c(cc1OC)OCc1c2c(=O)c2c(o1)c1C[C@@H](Oc1cc2)C(=C)C InChI=1S/C23H20O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16H,1,8,10H2,2-4H3/t16-/m1/s1 392.13 99190 CHEMBL7940 BXGC0024995 Alatol[Prangos] C17H18O6 UHENVVIVPZCJOA-UHFFFAOYSA-N COC(C(COc1c2ccoc2cc2c1ccc(=O)o2)O)(C)C InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3 4-(2-hydroxy-3-methoxy-3-methylbutoxy)furo[3,2-g]chromen-7-one 318.11 483514 BXGC0024996 n.a C18H18O3 GUFYIKUMMMQMOP-UUWFMWQGSA-N Oc1ccc(cc1)[C@H]1O[C@@H]([C@@H](C1=C)C)c1ccc(cc1)O InChI=1S/C18H18O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-10,12,17-20H,1H2,2H3/t12-,17+,18+/m1/s1 4-[(2S,3R,5S)-5-(4-hydroxyphenyl)-3-methyl-4-methylideneoxolan-2-yl]phenol 282.13 73213070 BXGC0024997 8-Hydroxy-9-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one C15H10N2O3 XMAFRUVCEIFGOT-UHFFFAOYSA-N COc1ccc2c(c1O)n1c(=O)ccc3c1c2ccn3 InChI=1S/C15H10N2O3/c1-20-11-4-2-8-9-6-7-16-10-3-5-12(18)17(13(9)10)14(8)15(11)19/h2-7,19H,1H3 266.07 85654132 BXGC0024998 Neocycasin D C26H46N2O22 DJXXJSHMPIGZTI-MWFWGHAWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]([C@@H]2O)OCN=N(=O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C26H46N2O22/c1-28(42)27-6-43-23-17(39)20(12(34)8(3-30)44-23)49-25-19(41)22(14(36)10(5-32)46-25)50-26-18(40)21(13(35)9(4-31)47-26)48-24-16(38)15(37)11(33)7(2-29)45-24/h7-26,29-41H,2-6H2,1H3/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16-,17-,18-,19-,20+,21+ [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-y 738.25 6325730 BXGC0024999 Blestritin A C37H36O6 XUTNHXAHBYFBOF-UHFFFAOYSA-N COc1cccc(c1)CCc1c(Cc2ccc(cc2)O)c(O)c(c(c1Cc1ccc(cc1)O)OC)Cc1ccc(cc1)O InChI=1S/C37H36O6/c1-42-31-5-3-4-24(20-31)12-19-32-33(21-25-6-13-28(38)14-7-25)36(41)35(23-27-10-17-30(40)18-11-27)37(43-2)34(32)22-26-8-15-29(39)16-9-26/h3-11,13-18,20,38-41H,12,19,21-23H2,1-2H3 2,4,6-tris[(4-hydroxyphenyl)methyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol 576.25 101845671 BXGC0025000 n.a C30H52O3 RQBNSDSKUAGBOI-OXJQSBPRSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,27+,28-,29-,30+/m1/s1 460.39 BXGC0025001 n.a C17H22O2 HEYJULODWUSFKN-JHHJVXLJSA-N C[C@H]1O[C@H]1C#CC#C[C@@H](/C=C\CCCCCC=C)O InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14-17-15(2)19-17/h3,9,12,15-18H,1,4-8H2,2H3/b12-9-/t15-,16-,17+/m1/s1 258.16 BXGC0025002 Threo-3-methylpentan-2-ol C6H14O ZXNBBWHRUSXUFZ-PHDIDXHHSA-N CC[C@H]([C@H](O)C)C InChI=1S/C6H14O/c1-4-5(2)6(3)7/h5-7H,4H2,1-3H3/t5-,6-/m1/s1 (2R,3R)-3-methylpentan-2-ol 102.1 6993004 BXGC0025003 (23S)-1beta-[[2-O-[3-O-(beta-D-Glucopyranosyl)-alpha-L-rhamnopyranosyl]-alpha-L-arabinopyranosyl]oxy]-23-(beta-D-glucopyranosyloxy)spirosta-5,25(27)-diene-3beta-ol C50H78O23 ZUIHTONUBRNOOZ-QXXLDRJZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@@H]3C[C@H](O)CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]3([C@H]5C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)OCC(=C)C[C@@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]( InChI=1S/C50H78O23/c1-18-10-31(70-44-39(61)37(59)35(57)28(14-51)67-44)50(65-16-18)19(2)32-27(73-50)13-25-23-7-6-21-11-22(53)12-30(49(21,5)24(23)8-9-48(25,32)4)69-47-43(34(56)26(54)17-64-47)72-46-41(63)42(33(55)20(3)66-46)71-45-40(62)38(60)36(58)29(15-52)6 1046.49 10581939 BXGC0025004 Microtropioside F C32H54O13 YQAFRMVSHDKVGY-CNMDATFFSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@](O[C@@]2(C)C=C)(C)CC[C@H]2[C@@]3(C)CC[C@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H54O13/c1-7-31(5)20(44-28-26(40)24(38)22(36)16(14-34)42-28)12-18-30(4)10-9-19(29(2,3)17(30)8-11-32(18,6)45-31)43-27-25(39)23(37)21(35)15(13-33)41-27/h7,15-28,33-40H,1,8-14H2,2-6H3/t15-,16-,17-,18+,19-,20-,21-,22-,23+,24+,25-,26-,27+,28+,30-,31 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 646.36 101506970 BXGC0025005 n.a C53H82O3 SGKXLUBSPJXZPA-UKBZFAOXSA-N CC(=CCCC(=CCCC(=CCC/C(=C/CC[C@@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/C)C)C)CCC=C(CC=C[C@](CC/C=C(/CCC=C(C)C)\C)(O)C)C InChI=1S/C53H82O3/c1-40(2)21-13-22-44(6)31-18-35-52(11,55)36-19-32-45(7)29-16-27-42(4)25-14-23-41(3)24-15-26-43(5)28-17-30-46(8)33-20-37-53(12)38-34-49-39-50(54)47(9)48(10)51(49)56-53/h19,21,24-25,28-29,31,33,36,39,54-55H,13-18,20,22-23,26-27,30,32,34-35, 766.63 BXGC0025006 13-Hydroxy-14-oxocacalohastin C16H16O4 OGSLGCUQMDVTNB-VIFPVBQESA-N COc1c2C=CC[C@@H](c2c(c2c1occ2CO)C=O)C InChI=1S/C16H16O4/c1-9-4-3-5-11-13(9)12(7-18)14-10(6-17)8-20-16(14)15(11)19-2/h3,5,7-9,17H,4,6H2,1-2H3/t9-/m0/s1 (5S)-3-(hydroxymethyl)-9-methoxy-5-methyl-5,6-dihydrobenzo[f][1]benzofuran-4-carbaldehyde 272.1 637824 CHEMBL463711 BXGC0025007 Machilin D C20H24O5 WCFYXOLUODJLKB-QONXFYDISA-N C/C=C/c1ccc(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)O)O)C InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+/t13-,20+/m0/s1 4-[(1S,2S)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2-methoxyphenol 344.16 904797 CHEMBL185692 BXGC0025008 (1R,2R)-1-(4-Hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-[(1S,2S)-1,2,3-trihydroxypropyl]phenoxy]-1,3-propanediol C20H26O9 BWUZZVCYDQUXQD-WEFJBSGNSA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)[C@@H]([C@H](CO)O)O InChI=1S/C20H26O9/c1-27-16-7-12(3-5-13(16)23)20(26)18(10-22)29-15-6-4-11(8-17(15)28-2)19(25)14(24)9-21/h3-8,14,18-26H,9-10H2,1-2H3/t14-,18+,19-,20+/m0/s1 (1S,2S)-1-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propane-1,2,3-triol 410.16 101416577 BXGC0025009 vanilloylcalleryanin C21H24O11 AWNIZJLTUVSVCI-GQUPQBGVSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)COC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O11/c1-29-15-7-11(3-4-12(15)23)20(28)30-9-10-2-5-14(13(24)6-10)31-21-19(27)18(26)17(25)16(8-22)32-21/h2-7,16-19,21-27H,8-9H2,1H3/t16-,17-,18+,19-,21-/m1/s1 [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxy-3-methoxybenzoate 452.13 5315170 CHEMBL515507 BXGC0025010 3-(2'-Hydroxytropoyloxy)-tropane C17H23NO4 LNAGCMLWANGVDE-KWOWKCNFSA-N OCC(c1ccccc1)(C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)O InChI=1S/C17H23NO4/c1-18-13-7-8-14(18)10-15(9-13)22-16(20)17(21,11-19)12-5-3-2-4-6-12/h2-6,13-15,19,21H,7-11H2,1H3/t13-,14+,15?,17? [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,3-dihydroxy-2-phenylpropanoate 305.16 91750068 BXGC0025011 n.a C21H32O7 ZQNWZSDLRNNPNH-QXRHVDDYSA-N OC[C@H]1O[C@@H](OC/C=C(/C=C/[C@H]2C(=CC(=O)CC2(C)C)C)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O7/c1-12(5-6-15-13(2)9-14(23)10-21(15,3)4)7-8-27-20-19(26)18(25)17(24)16(11-22)28-20/h5-7,9,15-20,22,24-26H,8,10-11H2,1-4H3/b6-5+,12-7+/t15-,16+,17+,18-,19+,20+/m0/s1 396.21 BXGC0025012 15-Acetoxyorbiculin G C40H42O11 YOWBCRNBOMRTPW-NPIRVHPYSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)c1ccccc1 InChI=1S/C40H42O11/c1-24-21-31(48-35(43)27-15-9-6-10-16-27)34(47-26(3)42)39(23-46-25(2)41)32(49-36(44)28-17-11-7-12-18-28)22-30-33(40(24,39)51-38(30,4)5)50-37(45)29-19-13-8-14-20-29/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1 698.27 24898039 CHEMBL450650 BXGC0025013 (S)-3-hydroxybutanoic acid C4H8O3 WHBMMWSBFZVSSR-VKHMYHEASA-N C[C@@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 (3S)-3-hydroxybutanoic acid 104.05 94318 3HL 50344957 CHEMBL1162497 BXGC0025014 Batilol C21H44O3 OGBUMNBNEWYMNJ-OAQYLSRUSA-N CCCCCCCCCCCCCCCCCCOC[C@@H](CO)O InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m1/s1 (2R)-3-octadecoxypropane-1,2-diol 344.33 10831326 BXGC0025015 Phyllostachysin H C20H30O4 IZMRXAKHHVUZIH-PRFYLKETSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)CC[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C)O InChI=1S/C20H30O4/c1-10-11-9-12(21)15-19(4)13(18(2,3)7-6-14(19)22)5-8-20(15,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,17+,19-,20+/m0/s1 334.21 16081681 CHEMBL563031 BXGC0025016 n.a C16H28O8 GQERUNCJOQHUKZ-WAFOBLPXSA-N OC[C@H]1O[C@@H](OC[C@@]([C@@H]2CC[C@@H](C(=O)C2)C)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3/t8-,9+,11+,12+,13-,14+,15+,16-/m0/s1 348.18 BXGC0025017 Bergamottin C21H22O4 DBMJZOMNXBSRED-OQLLNIDSSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CCC=C(C)C InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one 338.15 5471349 HJJ 50310823 CHEMBL1078442 BXGC0025018 Triglochinin C14H17NO10 LABCALMTQNDOAI-WUROQBQKSA-N OCC1OC(O/C(=C(\CC(=O)O)/C=C\C(=O)O)/C#N)C(C(C1O)O)O InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1-,7-6- (Z,4E)-4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic acid 359.09 54607714 BXGC0025019 (S)-4-Nonanolide C9H16O2 OALYTRUKMRCXNH-MRVPVSSYSA-N CCCCC[C@@H]1CCC(=O)O1 InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m1/s1 (5R)-5-pentyloxolan-2-one 156.12 11094875 BXGC0025020 Methyl (2R)-2-Amino-3-Sulfanylpropanoate C4H9NO2S MCYHPZGUONZRGO-VKHMYHEASA-N COC(=O)[C@H](CS)N InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1 methyl (2R)-2-amino-3-sulfanylpropanoate 135.04 29145 CMT 79407 CHEMBL1231844 BXGC0025021 NERIDIENONE B C21H28O4 NCBLKWGLSQARQJ-BJSXQCTJSA-N OC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)O InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1 (8R,9S,10R,13S,14S,17S)-17-[(1S)-1,2-dihydroxyethyl]-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione 344.2 44418781 CHEMBL219812 BXGC0025022 Staphylin C16H18O9 BYYDEEAJCDGLER-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3/t11-,13-,14+,15-,16-/m1/s1 5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 354.1 5321494 CHEMBL2087913 BXGC0025023 Stachene ketol C20H30O2 ACIODEMNMSESPB-IVPKFJTLSA-N O=C1C[C@@]2(C)[C@@H]3CC[C@@]4(C[C@@]3(CC[C@@H]2C([C@@H]1O)(C)C)C=C4)C InChI=1S/C20H30O2/c1-17(2)14-6-8-20-10-9-18(3,12-20)7-5-15(20)19(14,4)11-13(21)16(17)22/h9-10,14-16,22H,5-8,11-12H2,1-4H3/t14-,15+,16-,18+,19-,20-/m1/s1 302.22 101289551 BXGC0025024 n.a C19H26O5 VNUGGVPJAGNDCW-RRQKJBQESA-N O=C(C(C)C)O[C@H]1/C(=C/CC/C(=C/[C@H]([C@H]2[C@H]1OC(=O)C2=C)O)/C)/C InChI=1S/C19H26O5/c1-10(2)18(21)23-16-12(4)8-6-7-11(3)9-14(20)15-13(5)19(22)24-17(15)16/h8-10,14-17,20H,5-7H2,1-4H3/b11-9+,12-8+/t14-,15+,16+,17-/m1/s1 334.18 BXGC0025025 n.a C10H21AsO9S GTSZMQQESJQGCI-MBXMOIHESA-N O[C@H](COS(=O)O)CO[C@H]1O[C@@H]([C@H]([C@@H]1O)O)C[As](=O)(C)C InChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)18-4-6(12)5-19-21(16)17/h6-10,12-14H,3-5H2,1-2H3,(H,16,17)/t6-,7+,8+,9-,10-/m0/s1 392.01 BXGC0025026 10-Oxotaxol C45H47NO13 CJCYABFPESVRKC-QRTSWCPHSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)C(=O)C1=O)C)C)O InChI=1S/C45H47NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5 809.3 10581238 CHEMBL507766 BXGC0025027 3,4-Dibromo-2-(5-Bromo-2-Hydroxyphenoxy)Phenol C12H7Br3O3 MQTQEJZMDKSDNZ-UHFFFAOYSA-N Brc1ccc(c(c1)Oc1c(O)ccc(c1Br)Br)O InChI=1S/C12H7Br3O3/c13-6-1-3-8(16)10(5-6)18-12-9(17)4-2-7(14)11(12)15/h1-5,16-17H 3,4-dibromo-2-(5-bromo-2-hydroxyphenoxy)phenol 435.79 44396194 50150781 CHEMBL187472 BXGC0025028 Divenylbenzene 3C10H10 FXZBQHAIFASFEA-UHFFFAOYSA-N C=Cc1ccccc1C=C.C=Cc1cccc(c1)C=C.C=Cc1ccc(cc1)C=C InChI=1S/3C10H10/c1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-3-9-7-5-6-8-10(9)4-2/h3*3-8H,1-2H2 1,2-bis(ethenyl)benzene;1,3-bis(ethenyl)benzene;1,4-bis(ethenyl)benzene 130.08 24832064 BXGC0025029 Pseudoconhydrine C8H17NO BQSAUYXITCMAKS-SFYZADRCSA-N CCC[C@@H]1CC[C@@H](CN1)O InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8+/m1/s1 (3S,6R)-6-propylpiperidin-3-ol 143.13 11744749 BXGC0025030 Cyclogeraniol C10H18O QWNGCDQJLXENDZ-UHFFFAOYSA-N OCC1=C(C)CCCC1(C)C InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3 (2,6,6-trimethylcyclohexen-1-yl)methanol 154.14 111664 BXGC0025031 n.a C20H24O5 VORWHBZMWPLUSB-FSQHETAGSA-N C/C(=C\COc1cc(=O)oc2c1c(C)ccc2)/[C@H]1C[C@H](C(O1)(C)C)O InChI=1S/C20H24O5/c1-12(15-10-17(21)20(3,4)25-15)8-9-23-16-11-18(22)24-14-7-5-6-13(2)19(14)16/h5-8,11,15,17,21H,9-10H2,1-4H3/b12-8+/t15-,17-/m1/s1 344.16 BXGC0025032 Teasterone C28H48O4 SBSXXCCMIWEPEE-GZKYLSGOSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 448.36 13475125 BXGC0025033 Kadsuralignan H C22H26O6 HAPHUWWEOOCTDA-SEDUGSJDSA-N COc1c(OC)cc2c(c1O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]([C@@H](C2)C)C InChI=1S/C22H26O6/c1-11-6-13-7-16(25-4)22(26-5)20(23)19(13)18(12(11)2)14-8-15(24-3)21-17(9-14)27-10-28-21/h7-9,11-12,18,23H,6,10H2,1-5H3/t11-,12-,18-/m1/s1 (6R,7R,8R)-2,3-dimethoxy-8-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-1-ol 386.17 24762749 CHEMBL250065 BXGC0025034 15beta-hydroxycalactin C29H40O10 ZABRUXSLNOYHLJ-BEFXFXSTSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,23-,25+,26-,27-,28-,29+/m 548.26 44584285 CHEMBL505598 BXGC0025035 3beta,6beta-dihydroxyolean-12-en-27-oic acid C30H48O4 LUJTWDWEYNWTBP-USPQCQLHSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@]2(CC[C@@]2([C@H]1CC(CC2)(C)C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)12-13-27(5)14-15-30(24(33)34)18(19(27)16-25)8-9-21-28(6)11-10-22(32)26(3,4)23(28)20(31)17-29(21,30)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23-,27+,28+,29+,30+/m0/s1 (4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-8,10-dihydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 472.36 12016586 BXGC0025036 (3S,5R,6S,7E)-5,6-Epoxy-3-hydroxy-7-megastigmen-9-one C13H20O3 VYKLRWGPNUVKNC-IRIVYCKASA-N CC(=O)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12+,13-/m0/s1 (E)-4-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]but-3-en-2-one 224.14 14605580 CHEMBL2392397 BXGC0025037 Crocusatin F C10H14O4 ZMZOWXXWRCOMBJ-QUBYGPBYSA-N O=C1CC(C)(C)[C@H]2[C@](O1)(C)C(=O)OC2 InChI=1S/C10H14O4/c1-9(2)4-7(11)14-10(3)6(9)5-13-8(10)12/h6H,4-5H2,1-3H3/t6-,10+/m0/s1 (4aR,7aR)-4,4,7a-trimethyl-4a,5-dihydro-3H-furo[3,4-b]pyran-2,7-dione 198.09 11095589 BXGC0025038 Variegatine C21H27NO2 XSVCVUWEQFJJRW-UHFFFAOYSA-N O=C1CC2(C)CN(C3C4(C1)C2C(=O)CC12C4CC(CC31)C(=C)C2)C InChI=1S/C21H27NO2/c1-11-6-20-9-15(24)17-19(2)7-13(23)8-21(17)16(20)5-12(11)4-14(20)18(21)22(3)10-19/h12,14,16-18H,1,4-10H2,2-3H3 325.2 73804020 BXGC0025039 1-(Isothiocyanatomethyl)-2-heptyl-3-methyl-4(1H)-quinolone C19H24N2OS XYOBWFUHYBVXKR-UHFFFAOYSA-N CCCCCCCc1c(C)c(=O)c2c(n1CN=C=S)cccc2 InChI=1S/C19H24N2OS/c1-3-4-5-6-7-11-17-15(2)19(22)16-10-8-9-12-18(16)21(17)13-20-14-23/h8-10,12H,3-7,11,13H2,1-2H3 2-heptyl-1-(isothiocyanatomethyl)-3-methylquinolin-4-one 328.16 72206151 BXGC0025040 Dicyclopropylmethanol C7H12O PIXLZMHERIHLJL-UHFFFAOYSA-N OC(C1CC1)C1CC1 InChI=1S/C7H12O/c8-7(5-1-2-5)6-3-4-6/h5-8H,1-4H2 dicyclopropylmethanol 112.09 84336 BXGC0025041 n.a C20H30O4 ANHLKXBWFSLYAB-VXSCMTMISA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC1=C(C(=O)O)[C@H](CC[C@H]21)C)C InChI=1S/C20H30O4/c1-12-6-8-14-13(16(12)17(21)22)7-9-15-19(14,2)10-5-11-20(15,3)18(23)24-4/h12,14-15H,5-11H2,1-4H3,(H,21,22)/t12-,14-,15+,19+,20+/m0/s1 334.21 BXGC0025042 2-Norpinanone, 3,6,6-trimethyl- C10H16O WNGMDDBBDVQVEB-UHFFFAOYSA-N O=C1C(C)CC2CC1C2(C)C InChI=1S/C10H16O/c1-6-4-7-5-8(9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3 3,6,6-trimethylbicyclo[3.1.1]heptan-4-one 152.12 85945 BXGC0025043 Davidiol B C42H34O10 UAFPJINRIKXWOZ-MPVUULSWSA-N Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2[C@H]([C@@H]1c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O)[C@@H](c1ccc(cc1)O)O)O InChI=1S/C42H34O10/c43-24-7-1-20(2-8-24)35-37-31(16-29(48)18-33(37)50)40(41(51)21-3-9-25(44)10-4-21)39(35)32-17-30(49)19-34-38(32)36(23-13-27(46)15-28(47)14-23)42(52-34)22-5-11-26(45)12-6-22/h1-19,35-36,39-51H/t35-,36+,39+,40+,41+,42-/m0/s1 (1S,2R,3S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-1-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol 698.22 101945535 BXGC0025044 4Beta,10Alpha-Dihydroxy-5Betah-Guai-7(11),8-Dien-12,8-Olide C15H20O4 SPLDFKJIFZMZQH-LWWSYDQCSA-N O=C1OC2=C[C@@](C)(O)[C@@H]3[C@H](CC2=C1C)[C@@](C)(O)CC3 InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h7,10-11,17-18H,4-6H2,1-3H3/t10-,11-,14-,15+/m0/s1 (5S,5aS,8S,8aS)-5,8-dihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydro-5aH-azuleno[6,5-b]furan-2-one 264.14 71725778 CHEMBL2386505 BXGC0025045 Capsianoside V C26H42O10 XQQKZIVFXGPJHN-QOAXCOJHSA-N OC[C@H]1O[C@@H](O[C@@](CC/C=C(/CC/C=C(/CC(/C=C(/C(=O)O)\C)O)\C)\CO)(C=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H42O10/c1-5-26(4,36-25-23(32)22(31)21(30)20(15-28)35-25)11-7-10-18(14-27)9-6-8-16(2)12-19(29)13-17(3)24(33)34/h5,8,10,13,19-23,25,27-32H,1,6-7,9,11-12,14-15H2,2-4H3,(H,33,34)/b16-8+,17-13+,18-10-/t19?,20-,21-,22+,23-,25+,26-/m1/s1 (2E,6E,10Z,14S)-4-hydroxy-10-(hydroxymethyl)-2,6,14-trimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid 514.28 14610544 BXGC0025046 n.a C15H26O3 LWSHSEQWAHXOGT-BNOWGMLFSA-N OCC([C@@H]1CC=C2[C@](C1)(C)[C@H](C)CCC2)(CO)O InChI=1S/C15H26O3/c1-11-4-3-5-12-6-7-13(8-14(11,12)2)15(18,9-16)10-17/h6,11,13,16-18H,3-5,7-10H2,1-2H3/t11-,13-,14+/m1/s1 254.19 BXGC0025047 3-[(6-O-Galloyl-beta-D-glucopyranosyl)oxy]-4,5-dihydroxybenzoic acid methyl ester C21H22O14 VIUNGBRQZJFLQR-GUFUGUNKSA-N COC(=O)c1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)O)O InChI=1S/C21H22O14/c1-32-19(30)8-4-11(24)15(26)12(5-8)34-21-18(29)17(28)16(27)13(35-21)6-33-20(31)7-2-9(22)14(25)10(23)3-7/h2-5,13,16-18,21-29H,6H2,1H3/t13-,16-,17+,18-,21-/m1/s1 [(2R,3S,4S,5R,6S)-6-(2,3-dihydroxy-5-methoxycarbonylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 498.1 10097402 CHEMBL485256 BXGC0025048 Cucurbitacin J C30H44O8 FBGLZDYMEULGSX-IDZQOQCMSA-N OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CC(C(O)(C)C)O)(O)C)O)C)C(C1=O)(C)C InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1 (8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione 532.3 441819 BXGC0025049 luteolin 4'-O-glucoside C21H20O11 UHNXUSWGOJMEFO-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 448.1 5319116 CHEMBL459822 BXGC0025050 Diethyl 2,6-Dimethyl-4-Phenylpyridine-3,5-Dicarboxylate C19H21NO4 VQDKSJMDSZZJER-UHFFFAOYSA-N CCOC(=O)c1c(C)nc(c(c1c1ccccc1)C(=O)OCC)C InChI=1S/C19H21NO4/c1-5-23-18(21)15-12(3)20-13(4)16(19(22)24-6-2)17(15)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3 diethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate 327.15 629929 CHEMBL1583690 BXGC0025051 n.a C30H46O7 ANCYFADAQNJBNP-QYOHCCLNSA-N OC/C(=C/[C@H]1O[C@@H]2C[C@@]3([C@]([C@H]2[C@@](C1)(C)O)(C)CC(=O)[C@@]1([C@H]3[C@@H](O)C=C2[C@H]1C[C@@H]([C@@H](C2(C)C)O)O)C)C)/C InChI=1S/C30H46O7/c1-15(14-31)8-16-11-29(6,36)24-21(37-16)12-27(4)23-19(32)9-17-18(10-20(33)25(35)26(17,2)3)30(23,7)22(34)13-28(24,27)5/h8-9,16,18-21,23-25,31-33,35-36H,10-14H2,1-7H3/b15-8+/t16-,18-,19+,20+,21-,23+,24+,25+,27+,28-,29+,30-/m1/s1 518.32 44139483 CHEMBL540694 BXGC0025052 n.a C10H18O9 LGQKSQQRKHFMLI-QUFAECSQSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6-,7-,8-,9+,10+/m1/s1 282.1 BXGC0025053 2-[(2E)-3,7-Dimethyl-2,6-Octadienyl]-6-Methyl-2,5-Cyclohexadine-1,4-One C17H22O2 VDDALGSXMJYSIM-MDWZMJQESA-N C/C(=C\CC1=CC(=O)C=C(C1=O)C)/CCC=C(C)C InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+ 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione 258.16 642530 CHEMBL470129 BXGC0025054 (1S,2S,5R,6S,7R,8S,10R)-6-Acetoxy-2-Methoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide C18H24O6 IVGBVLQEASLHGO-PIALLGAOSA-N CO[C@H]1CC(=O)[C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H]([C@@H]2OC(=O)C)C(=C)C(=O)O1)C InChI=1S/C18H24O6/c1-8-6-11-14(9(2)17(21)24-11)16(23-10(3)19)18(4)13(20)7-12(22-5)15(8)18/h8,11-12,14-16H,2,6-7H2,1,3-5H3/t8-,11+,12+,14-,15-,16+,18-/m1/s1 [(3aS,5R,5aS,6S,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate 336.16 54669755 CHEMBL1911134 BXGC0025055 n.a C26H28O14 NTDLXWMIWOECHG-VLWSZEGQSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25-,26-/m0/s1 564.15 124708071 BXGC0025056 Digitogenin C27H44O5 COVOPPXLDJVUSC-JPYPKGSXSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1 448.32 441886 BXGC0025057 interiotherin A C29H28O8 MBGKPRSARHEFAG-CCHLGUQTSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@@H]([C@H]2OC(=O)c2ccccc2)C)C)cc2c(c1OC)OCO2 InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3/t15-,16-,24+/m0/s1 504.18 21125391 CHEMBL484669 BXGC0025058 n.a C48H82O18 RLDVZILFNVRJTL-GZJDMRJXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H](C([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11, 946.55 BXGC0025059 cryogenine C26H29NO5 WCZWUYYJZVBKDZ-ZQMQQCDVSA-N COc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)/C=C\c3cc2c(O)cc3)C[C@H]2N1CCCC2 InChI=1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/b9-7-/t17-,18-,22-/m0/s1 435.2 6441299 BXGC0025060 (+)-N-Methylisococlaurine C18H21NO3 HTSOYRHMEMWMRT-UHFFFAOYSA-N COc1cc2c(cc1O)CCN(C2Cc1ccc(cc1)O)C InChI=1S/C18H21NO3/c1-19-8-7-13-10-17(21)18(22-2)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3 1-[(4-hydroxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol 299.15 21817819 CHEMBL3828751 BXGC0025061 Echinenone C40H54O QXNWZXMBUKUYMD-BBGROUNOSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C\C1=C(C)CCCC1(C)C)\C InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23-,26-24+,30-16+,31-17+,32-20+,33-21+ 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one 550.42 6436871 BXGC0025062 n.a C13H16O8 QHQANDJGWIVAAC-ZWNOBZJWSA-N COC(=O)[C@]([C@@H](C(=O)OC)O)(Cc1ccc(c(c1)O)O)O InChI=1S/C13H16O8/c1-20-11(17)10(16)13(19,12(18)21-2)6-7-3-4-8(14)9(15)5-7/h3-5,10,14-16,19H,6H2,1-2H3/t10-,13-/m1/s1 300.08 BXGC0025063 1-Acetyl-Beta-Carboline C13H10N2O NXZSUJKPVSDFNF-UHFFFAOYSA-N CC(=O)c1nccc2c1[nH]c1c2cccc1 InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3 1-(9H-pyrido[3,4-b]indol-1-yl)ethanone 210.08 638667 CHEMBL1682931 BXGC0025064 3beta,4beta,11alpha,14beta-Tetrahydroxy-12-oxo-20,21,22,23-tetradehydro-5alpha-bufanolide C24H32O7 RHIQPXHDMPKJGN-SIQGASHQSA-N O[C@H]1CC[C@]2([C@H]([C@H]1O)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O7/c1-22-9-8-16(25)19(27)15(22)5-4-14-18(22)20(28)21(29)23(2)13(7-10-24(14,23)30)12-3-6-17(26)31-11-12/h3,6,11,13-16,18-20,25,27-28,30H,4-5,7-10H2,1-2H3/t13-,14-,15+,16+,18-,19-,20+,22+,23+,24+/m1/s1 5-[(3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-3,4,11,14-tetrahydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 432.21 21579657 BXGC0025065 (5R)-5,6,7,8-Tetrahydro-5beta-(3,4,5-trimethoxyphenyl)-7alpha-(hydroxymethyl)naphtho[2,3-d]-1,3-dioxole-6beta-carboxylic acid methyl ester C23H26O8 MXGHOMGUPJFHLU-DLPLYFIVSA-N OC[C@@H]1Cc2cc3OCOc3cc2[C@H]([C@H]1C(=O)OC)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H26O8/c1-26-18-7-13(8-19(27-2)22(18)28-3)20-15-9-17-16(30-11-31-17)6-12(15)5-14(10-24)21(20)23(25)29-4/h6-9,14,20-21,24H,5,10-11H2,1-4H3/t14-,20+,21-/m0/s1 methyl (5R,6R,7R)-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate 430.16 101618918 BXGC0025066 Benzidine C12H12N2 HFACYLZERDEVSX-UHFFFAOYSA-N Nc1ccc(cc1)c1ccc(cc1)N InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 4-(4-aminophenyl)aniline 184.1 7111 CHEMBL15901 BXGC0025067 n.a C20H42O3 IWWCATWBROCMCW-FQEVSTJZSA-N CCCCCCCCCCCCCCCCCCO[C@@H](CO)O InChI=1S/C20H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19-21/h20-22H,2-19H2,1H3/t20-/m0/s1 330.31 BXGC0025068 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3,6,8-Trimethoxychromen-4-One C18H16O8 KHZSFBNUQVEEQR-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)OC InChI=1S/C18H16O8/c1-23-16-11(20)10-12(21)17(24-2)14(8-4-6-9(19)7-5-8)26-15(10)18(25-3)13(16)22/h4-7,19-20,22H,1-3H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxychromen-4-one 360.08 5386960 CHEMBL1998369 BXGC0025069 Julibrogenin A C41H64O8 ABUHNUYXXJPKKG-MXAYSNPKSA-N OC/C(=C/CCC(C=C)(OC)C)/C(=O)OC1CC2(C(=O)O)C(O)CC3(C(=CCC4C3(C)CCC3C4(C)CCC(C3(C)C)O)C2CC1(C)C)C InChI=1S/C41H64O8/c1-11-37(6,48-10)18-12-13-25(24-42)33(45)49-32-23-41(34(46)47)27(21-35(32,2)3)26-14-15-29-38(7)19-17-30(43)36(4,5)28(38)16-20-39(29,8)40(26,9)22-31(41)44/h11,13-14,27-32,42-44H,1,12,15-24H2,2-10H3,(H,46,47)/b25-13- 5,10-dihydroxy-3-[(2Z)-2-(hydroxymethyl)-6-methoxy-6-methylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 684.46 5318727 BXGC0025070 4,4''-Dimethoxy-9,10,9'',10''-Tetrahydro-[1,3'']Biphenanthrenyl-2,7,2'',7''-Tetraol C30H26O6 SRKMCQJMXFPIDU-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)c1c(O)cc2c(c1OC)c1ccc(cc1CC2)O InChI=1S/C30H26O6/c1-35-25-14-24(34)28(22-8-5-16-12-19(32)7-10-21(16)27(22)25)29-23(33)13-17-4-3-15-11-18(31)6-9-20(15)26(17)30(29)36-2/h6-7,9-14,31-34H,3-5,8H2,1-2H3 3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 482.17 14863073 CHEMBL185178 BXGC0025071 n.a C59H92O29S OIUALFYSAYNCIV-DZSOCACOSA-M OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@]34[C@@]2(C)CC[C@@H]4[C@](OC3=O)(C)CCC(=O)C(=C)C)C)[C@@H]([C@H]([C@@H]1O)O[ InChI=1S/C59H92O29S/c1-24(2)28(62)13-18-58(8)34-14-17-57(7)27-10-11-33-55(4,5)35(15-16-56(33,6)26(27)12-19-59(34,57)54(72)87-58)82-52-47(39(67)32(23-78-52)88-89(73,74)75)86-53-48(85-49-40(68)36(64)29(63)22-77-49)41(69)44(25(3)79-53)83-51-43(71)46(38(66)31 1295.54 BXGC0025072 n.a C42H64O13 WYLTZJOLSYIXGZ-NPCJCHMGSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)c1ccoc1C InChI=1S/C42H64O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28-39,43-44H,11-12,14,16-20H2,1-9H3/t22 776.43 BXGC0025073 Cycloeudesmol C15H26O JUXDFQMZOFALSA-PMOUVXMZSA-N C[C@H]1CCC[C@]2([C@]31C[C@@]3(CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-7-13(4)8-9-14(12(2,3)16)10-15(11,13)14/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1 2-[(1aR,3aR,7S,7aR)-3a,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-cyclopropa[i]inden-1a-yl]propan-2-ol 222.2 442362 BXGC0025074 Tatridin B C15H20O4 KNEQPJSDSYNUHP-YWKGGISCSA-N C/C/1=C\[C@@H](O)[C@H]2[C@H](CC(=C)[C@H](CC1)O)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14-/m0/s1 (3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one 264.14 7605278 CHEMBL430091 BXGC0025075 linderane C15H16O4 KBMSVODXFLAQNJ-TUQKESLYSA-N C/C/1=C/CCC23O[C@H]3[C@H](c3c(C1)occ3C)OC2=O InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4-/t12-,13-,15?/m0/s1 260.1 92131263 BXGC0025076 geranylcitronellol C20H36O ZKWFMIAGZQACFE-UHFFFAOYSA-N OCCC(CCC=C(CCC=C(CCC=C(C)C)C)C)C InChI=1S/C20H36O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,20-21H,6-8,10,12,14-16H2,1-5H3 3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-ol 292.28 193857 BXGC0025077 himachalene C15H24 LCOSCMLXPAQCLQ-AWEZNQCLSA-N CC1=C[C@H]2C(=C(C)CCCC2(C)C)CC1 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3/t14-/m0/s1 (4aR)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene 204.19 11586487 BXGC0025078 10(E)-beta-Santalic acid C15H22O2 PMCPDNGTLRPFQQ-MEPYFGFUSA-N OC(=O)/C(=C/CC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5+/t12-,13+,15+/m1/s1 (E)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-enoic acid 234.16 11673107 BXGC0025079 n.a C15H20O3 XQUFOUZQKNYMIU-QBJJJPFBSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@@H]2C/C=C(/[C@@H](CC1)O)\C InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-8+,10-5+/t12-,13+,14-/m0/s1 248.14 BXGC0025080 n.a C18H20N2O6S2 ICKHXBRXCAORGF-IMRAWGHTSA-N O[C@@H]1CCC(=O)[C@@H]2[C@@H]1N1C(=O)[C@]34SS[C@]1(C2)C(=O)N4[C@H]1[C@H](C3)C(=O)CC[C@@H]1O InChI=1S/C18H20N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-8,11-14,23-24H,1-6H2/t7-,8-,11-,12+,13+,14+,17-,18-/m1/s1 424.08 BXGC0025081 n.a C19H24O5 QLVFBEGPYMTPBV-QHJVRGJGSA-N O=C(C(=C)C)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H]1C(=C)CC[C@H]2O)C InChI=1S/C19H24O5/c1-9(2)17(21)24-16-14-11(4)18(22)23-12(14)8-19(5)13(20)7-6-10(3)15(16)19/h12-16,20H,1,3-4,6-8H2,2,5H3/t12-,13+,14+,15+,16-,19-/m0/s1 332.16 BXGC0025082 dehydroandrographolide C20H28O4 YIIRVUDGRKEWBV-FZOOCBFYSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\C=COC1=O)C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16+,17-,19+,20+/m1/s1 (3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one 332.2 6473762 CHEMBL2436162 BXGC0025083 mayurone C14H20O MPIBOQKDJNGGSK-UHFFFAOYSA-N O=C1C=CC2(C3(C1C3)C(C)(C)CCC2)C InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3 4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one 204.15 538435 BXGC0025084 Anemarsaponin E C46H78O19 FDASUPFDHLZNSK-FCDYBKDVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(OC)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H 934.51 71307556 BXGC0025085 n.a C56H82O19 KQGQJIMRLCTIBU-NTGBQMGUSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C56H82O19/c1-29-48(61)39(65-8)26-46(67-29)73-50-31(3)69-45(25-38(50)59)75-51-32(4)70-47(27-40(51)66-9)74-49-30(2)68-44(24-37(49)58)71-36-18-19-52(6)35(23-36)17-20-55(63)41(52)28-42(72-43(60)16-15-34-13-11-10-12-14-34)53(7)54(62,33(5)57)21-22-56(5 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methylox 1058.55 101841592 BXGC0025086 chebulanin C27H24O19 HPQIRFXIDGVWBA-JYJNVYNPSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@H]1OC(=O)[C@@H](CC(=O)O)[C@@H]1[C@H](O)C(=O)Oc3c1c(C(=O)O2)cc(c3O)O)O InChI=1S/C27H24O19/c28-5-12-20-19(37)22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)21-15(7)14(18(36)26(41)44-21)8(4-13(32)33)25(40)43-20/h1-3,8,12,14,18-20,22,27-31,34-37H,4-5H2,(H,32,33)/t8-,12+,14-,18-,19-,20-,22+,27-/m0/s1 652.09 101260929 BXGC0025087 Xanthalongin C15H20O3 AVFIYMSJDDGDBQ-OWYVNGRQSA-N CC(=O)CCC1=CC[C@H]2[C@@H](C[C@H]1C)OC(=O)C2=C InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13-,14-/m1/s1 (3aR,7R,8aR)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one 248.14 14109627 BXGC0025088 n.a C6H12N2O2 NAIMNAZWFGBUDM-YFKPBYRVSA-N CO[C@H]1CCCN1C(=N)O InChI=1S/C6H12N2O2/c1-10-5-3-2-4-8(5)6(7)9/h5H,2-4H2,1H3,(H2,7,9)/t5-/m0/s1 (2S)-2-methoxypyrrolidine-1-carboxamide 144.09 BXGC0025089 linustatin C16H27NO11 FERSMFQBWVBKQK-CXTTVELOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15+/m1/s1 2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile 409.16 119301 BXGC0025090 Matsukaze lactone C20H14O6 NFNSSVSQSNJVCR-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1c1c(OC)ccc2c1oc(=O)cc2 InChI=1S/C20H14O6/c1-23-14-6-3-11-4-7-18(22)26-20(11)19(14)13-9-12-5-8-17(21)25-15(12)10-16(13)24-2/h3-10H,1-2H3 7-methoxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one 350.08 5319307 CHEMBL1877565 BXGC0025091 n.a C29H40O6 XSRBDRDDYZWSTJ-QWIOHPELSA-N CCO[C@@H]1[C@@H]2[C@@H](C2(C)C)CC[C@@]2([C@@]1(C)C(=O)[C@@]1(O)C[C@@H]([C@@H]([C@@H]1[C@H]2O)OC(=O)c1ccccc1)C)C InChI=1S/C29H40O6/c1-7-34-23-19-18(26(19,3)4)13-14-27(5)22(30)20-21(35-24(31)17-11-9-8-10-12-17)16(2)15-29(20,33)25(32)28(23,27)6/h8-12,16,18-23,30,33H,7,13-15H2,1-6H3/t16-,18-,19-,20+,21-,22+,23+,27-,28+,29+/m0/s1 484.28 73347364 CHEMBL2385643 BXGC0025092 myricanone C21H24O5 ZTSNTUQTNQSIDC-UHFFFAOYSA-N COc1c2cc(c(c1OC)O)CCCCC(=O)CCc1cc2c(O)cc1 InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3 356.16 161748 CHEMBL2152655 BXGC0025093 n.a C30H46O5 NSLGONDVJPFEEN-LMSCMDSGSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C(=O)O InChI=1S/C30H46O5/c1-17(2)18-9-14-30(25(34)35)16-15-27(4)19(23(18)30)7-8-20-26(3)12-11-22(31)29(6,24(32)33)21(26)10-13-28(20,27)5/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19+,20+,21+,22+,23+,26+,27+,28+,29+,30-/m0/s1 486.33 BXGC0025094 n.a C16H24O4 QREHUYSRIVVQLJ-BLLLJJGKSA-N CC[C@@H](C(=O)OC[C@](c1ccc(cc1O)C)(OC)C)C InChI=1S/C16H24O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h7-9,12,17H,6,10H2,1-5H3/t12-,16+/m0/s1 280.17 BXGC0025095 n.a C24H34O4 UXAONLIRDJFJAK-WMFBPPSZSA-N CCCC(=O)OC/C/1=C\CCc2coc(c2)C/C(=C/C[C@@H](CC1)C(=C)CO)/C InChI=1S/C24H34O4/c1-4-6-24(26)28-16-20-7-5-8-21-14-23(27-17-21)13-18(2)9-11-22(12-10-20)19(3)15-25/h7,9,14,17,22,25H,3-6,8,10-13,15-16H2,1-2H3/b18-9+,20-7-/t22-/m0/s1 386.25 BXGC0025096 n.a C15H22O4 NFAIEEHBPOJNKN-IPRJDCTKSA-N O[C@@H]1C[C@@H](C)[C@]2(C(=C1)C(=O)[C@@H]1[C@H]([C@H]2C(O)(C)C)O1)C InChI=1S/C15H22O4/c1-7-5-8(16)6-9-10(17)11-12(19-11)13(14(2,3)18)15(7,9)4/h6-8,11-13,16,18H,5H2,1-4H3/t7-,8-,11-,12-,13+,15+/m1/s1 266.15 BXGC0025097 (Z)-Rhaponticin C21H24O9 GKAJCVFOJGXVIA-JGOUSXGWSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C\c3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2-/t17-,18-,19+,20-,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 420.14 101535997 CHEMBL4206424 BXGC0025098 Aristopyridinone A C14H15NO3 YKMQXAWTGCOPNE-UHFFFAOYSA-N OCc1ccnc(c1CCc1ccc(cc1)O)O InChI=1S/C14H15NO3/c16-9-11-7-8-15-14(18)13(11)6-3-10-1-4-12(17)5-2-10/h1-2,4-5,7-8,16-17H,3,6,9H2,(H,15,18) 4-(hydroxymethyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-pyridin-2-one 245.11 53322330 CHEMBL1684818 BXGC0025099 N-Methyl-1-methyl-corypalline C12H17NO2 QFSVLNAGJRAZFV-QMMMGPOBSA-N COc1cc2CCN([C@H](c2cc1O)C)C InChI=1S/C12H17NO2/c1-8-10-7-11(14)12(15-3)6-9(10)4-5-13(8)2/h6-8,14H,4-5H2,1-3H3/t8-/m0/s1 (1S)-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-ol 207.13 2752120 BXGC0025100 Squamostatin B C37H66O8 HKIHGTSLUYNNHM-JGKRWQKBSA-N CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@H]1CCC(O1)CCCCCCCCCC1=CC(OC1=O)C)O)O)O)O InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27?,29?,30?,31-,32+,33+,34+,35+,36+/m0/s1 4-[9-[(5R)-5-[(1R,4R)-4-[(2R,5R)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one 638.48 10439116 BXGC0025101 Nonan-2R-ol C9H20O NGDNVOAEIVQRFH-SECBINFHSA-N CCCCCCC[C@H](O)C InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3/t9-/m1/s1 (2R)-nonan-2-ol 144.15 11286536 BXGC0025102 n.a C31H42O15 YBUMLRJVGYOZOE-PRRIITRNSA-N OC[C@H]1Cc2cc(OC)c(cc2[C@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O)c1ccc(c(c1)OC)O)O InChI=1S/C31H42O15/c1-41-21-6-14(3-4-19(21)35)24-17-8-20(36)22(42-2)7-15(17)5-16(9-32)18(24)11-43-29-27(26(38)25(37)23(10-33)45-29)46-30-28(39)31(40,12-34)13-44-30/h3-4,6-8,16,18,23-30,32-40H,5,9-13H2,1-2H3/t16-,18-,23-,24-,25-,26+,27-,28+,29-,30+,31-/m1/ 654.25 BXGC0025103 n.a C11H13NO3 PQACPGNUJJIEOZ-HJWRWDBZSA-N CCOc1ccccc1/C=C(\N(=O)=O)/C InChI=1S/C11H13NO3/c1-3-15-11-7-5-4-6-10(11)8-9(2)12(13)14/h4-8H,3H2,1-2H3/b9-8- 1-ethoxy-2-[(Z)-2-nitroprop-1-enyl]benzene 207.09 874430 BXGC0025104 Celerioside B C21H36O8 SVTDNHQQQWBECF-YMBVTFRPSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]34[C@@H](C2)[C@](C)(CC[C@H]4O)OC3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-19(2,29-18-17(26)16(25)15(24)12(9-22)28-18)11-4-7-21-10-27-20(3,13(21)8-11)6-5-14(21)23/h11-18,22-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18+,20+,21+/m1/s1 416.24 11373407 BXGC0025105 DENDROMONILISIDE C C21H32O10 VDOXHFZQCMWZFW-MZUJOSMLSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]([C@@]42OC4)(C)[C@@H](O)[C@@H]2[C@@H]([C@H]3C(=O)O2)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O10/c1-7(2)11-12-8-4-10(30-19-15(25)14(24)13(23)9(5-22)29-19)21(6-28-21)20(8,3)17(26)16(11)31-18(12)27/h7-17,19,22-26H,4-6H2,1-3H3/t8-,9-,10+,11-,12+,13-,14+,15-,16+,17+,19+,20-,21-/m1/s1 444.2 11812311 CHEMBL508228 BXGC0025106 Kushenquinone A C17H22O4 XVWGVTVQZLVSRE-UHFFFAOYSA-N COC1=CC(=O)C(=C(C1=O)O)CC(C(=C)C)CC=C(C)C InChI=1S/C17H22O4/c1-10(2)6-7-12(11(3)4)8-13-14(18)9-15(21-5)17(20)16(13)19/h6,9,12,19H,3,7-8H2,1-2,4-5H3 3-hydroxy-5-methoxy-2-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)cyclohexa-2,5-diene-1,4-dione 290.15 5318903 BXGC0025107 7,3'-dihydroxyl-5'-methoxyisoflavone C16H12O5 CJAXVEMKKDGDQM-UHFFFAOYSA-N COc1cc(O)cc(c1)c1coc2c(c1=O)ccc(c2)O InChI=1S/C16H12O5/c1-20-12-5-9(4-11(18)6-12)14-8-21-15-7-10(17)2-3-13(15)16(14)19/h2-8,17-18H,1H3 7-hydroxy-3-(3-hydroxy-5-methoxyphenyl)chromen-4-one 284.07 66728338 CHEMBL4213230 BXGC0025108 n.a C26H28O16 SMSLFVKERUHQMM-NADTVUILSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C26H28O16/c1-7-16(32)20(36)24(42-25-21(37)18(34)13(31)6-38-25)26(39-7)41-23-19(35)15-10(28)4-9(27)5-14(15)40-22(23)8-2-11(29)17(33)12(30)3-8/h2-5,7,13,16,18,20-21,24-34,36-37H,6H2,1H3/t7-,13+,16-,18-,20+,21+,24+,25-,26+/m0/s1 596.14 BXGC0025109 n.a C13H12O5 FGTVBOPAUILVFM-UHFFFAOYSA-N CC(=O)Cc1cc(=O)c2c(o1)cc(c(c2C)O)O InChI=1S/C13H12O5/c1-6(14)3-8-4-9(15)12-7(2)13(17)10(16)5-11(12)18-8/h4-5,16-17H,3H2,1-2H3 248.07 BXGC0025110 Flaconitine C31H47NO13 OKCMGHNUHIRVEI-DMYOPOESSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)C)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1OC(=O)C)OC InChI=1S/C31H47NO13/c1-9-32-12-27(13-39-5)17(43-14(2)33)10-18(40-6)30-21(27)20(41-7)19(23(30)32)31(45-16(4)35)22-25(44-15(3)34)28(37,11-29(22,30)38)26(42-8)24(31)36/h17-26,36-38H,9-13H2,1-8H3/t17-,18+,19+,20+,21-,22+,23?,24+,25-,26+,27+,28-,29+,30-,31+/m1 641.3 24832651 BXGC0025111 23-epi-26-deoxyactein C37H56O10 GCMGJWLOGKSUGX-DUGOAQORSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@]3(OC1C2)OC[C@]1([C@@H]3O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21?,22+,23+,24+,25-,26+,27+,28-,29+,3 660.39 101182169 BXGC0025112 Isohelenol C15H18O5 HNDYFBSTNFZJEB-UHFFFAOYSA-N OCC1=C2C(OC1=O)CC(C1C(C2O)(C)C(=O)C=C1)C InChI=1S/C15H18O5/c1-7-5-10-12(8(6-16)14(19)20-10)13(18)15(2)9(7)3-4-11(15)17/h3-4,7,9-10,13,16,18H,5-6H2,1-2H3 9-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-4,5,5a,9-tetrahydro-3aH-azuleno[6,7-b]furan-2,8-dione 278.12 3482907 BXGC0025113 Siaresinolic acid beta-D-glucopyranosylester C36H58O9 BPRNBIVVHNFCPZ-SKCKXSBFSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-31(2)14-16-36(30(43)45-29-27(41)26(40)25(39)20(18-37)44-29)17-15-34(6)19(24(36)28(31)42)8-9-22-33(5)12-11-23(38)32(3,4)21(33)10-13-35(22,34)7/h8,20-29,37-42H,9-18H2,1-7H3/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,33+,34-,35-,36+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 634.41 76330022 CHEMBL2253398 BXGC0025114 Bisacumol C15H22O NRBFEAZFHRHFFQ-AFYYWNPRSA-N CC(=CC(C[C@H](c1ccc(cc1)C)C)O)C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13,15-16H,10H2,1-4H3/t13-,15?/m1/s1 (6R)-2-methyl-6-(4-methylphenyl)hept-2-en-4-ol 218.17 11356422 BXGC0025115 4,6-Dimethoxy-5-Prop-2-Enyl-1,3-Benzodioxole C12H14O4 DLXIQKGNIITZEK-UHFFFAOYSA-N C=CCc1c(OC)cc2c(c1OC)OCO2 InChI=1S/C12H14O4/c1-4-5-8-9(13-2)6-10-12(11(8)14-3)16-7-15-10/h4,6H,1,5,7H2,2-3H3 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole 222.09 15699856 50242107 CHEMBL506190 BXGC0025116 n.a C26H36O5 PRLHXGOJZIVTIS-HRLGVSDOSA-N Oc1ccc(c(c1)C[C@H]1[C@@](C)(O)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CCC[C@]1(C)C(=O)OC3)O InChI=1S/C26H36O5/c1-23-11-7-20-24(2)9-4-10-26(20,15-31-22(24)29)19(23)8-12-25(3,30)21(23)14-16-13-17(27)5-6-18(16)28/h5-6,13,19-21,27-28,30H,4,7-12,14-15H2,1-3H3/t19-,20-,21+,23+,24-,25-,26-/m0/s1 428.26 BXGC0025117 linderaspirone A C34H32O10 OASRMBZSJNAYKB-PPNOQCFFSA-N COC1=C[C@@H](c2ccccc2)C2(C(=C[C@H](C31C(=O)C(=C(C3=O)OC)OC)c1ccccc1)OC)C(=O)C(=C(C2=O)OC)OC InChI=1S/C34H32O10/c1-39-23-17-21(19-13-9-7-10-14-19)34(31(37)27(43-5)28(44-6)32(34)38)24(40-2)18-22(20-15-11-8-12-16-20)33(23)29(35)25(41-3)26(42-4)30(33)36/h7-18,21-22H,1-6H3/b23-17+,24-18+/t21-,22-/m0/s1 (6S,7E,14S,15E)-2,3,8,11,12,16-hexamethoxy-6,14-diphenyldispiro[4.3.4^{9}.3^{5}]hexadeca-2,7,11,15-tetraene-1,4,10,13-tetrone 600.2 46867459 BXGC0025118 n.a C20H30O4 IOLAXGYDTVZNNV-UHFFFAOYSA-N OCC1(C)CCC(C2(C1CCC13C2CCC(C3O)C(=C)C1=O)C)O InChI=1S/C20H30O4/c1-11-12-4-5-14-19(3)13(18(2,10-21)8-7-15(19)22)6-9-20(14,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3 334.21 BXGC0025119 ACANTHOSPERMOLIDE C20H26O6 SKCDPGIEMVQDCR-DEUWJHJESA-N COC1/C(=C\CC/C(=C/C2C(C1OC(=O)C(C)C)C(=C)C(=O)O2)/C)/C=O InChI=1S/C20H26O6/c1-11(2)19(22)26-18-16-13(4)20(23)25-15(16)9-12(3)7-6-8-14(10-21)17(18)24-5/h8-11,15-18H,4,6-7H2,1-3,5H3/b12-9+,14-8- [(6E,10E)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate 362.17 5358491 BXGC0025120 5-methoxy-3-methylbenzo[f]chromen-1-one C15H12O3 DOWFWVOHCCEOHO-UHFFFAOYSA-N COc1cc2ccccc2c2c1oc(C)cc2=O InChI=1S/C15H12O3/c1-9-7-12(16)14-11-6-4-3-5-10(11)8-13(17-2)15(14)18-9/h3-8H,1-2H3 5-methoxy-3-methylbenzo[f]chromen-1-one 240.08 617604 BXGC0025121 Apohyoscine C17H19NO3 JJNVDCBKBUSUII-UHFFFAOYSA-N CN1C2CC(CC1C1C2O1)OC(=O)C(=C)c1ccccc1 InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3 285.14 4486617 BXGC0025122 Cucurbitacin A C32H46O9 IHTCCHVMPGDDSL-DIXZUHKISA-N OC[C@]12C(=O)C[C@]3([C@@](C2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H](C3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 [(E,6R)-6-[(2S,9R,10R,13R,14S,16R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate 574.31 25245712 BXGC0025123 N'-[3-(2-formamidophenyl)-3-oxo-propyl]-N-[4-(4-oxoquinazolin-3-yl)butyl]propanediamide C25H27N5O5 AQUCEWIUTRCKGP-UHFFFAOYSA-N OC=Nc1ccccc1C(=O)CCN=C(CC(=NCCCCn1cnc2c(c1=O)cccc2)O)O InChI=1S/C25H27N5O5/c31-17-29-20-9-3-1-7-18(20)22(32)11-13-27-24(34)15-23(33)26-12-5-6-14-30-16-28-21-10-4-2-8-19(21)25(30)35/h1-4,7-10,16-17H,5-6,11-15H2,(H,26,33)(H,27,34)(H,29,31) N'-[3-(2-formamidophenyl)-3-oxopropyl]-N-[4-(4-oxoquinazolin-3-yl)butyl]propanediamide 477.2 10096567 BXGC0025124 indican, plant C14H17NO6 XVARCVCWNFACQC-RQICVUQASA-N OC[C@H]1OC(Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14?/m1/s1 (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol 295.11 92769 BXGC0025125 Rumejaposide F C21H22O10 MTRZNLNUNVGZPP-YHFJPUIQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@]1(O)c2cc(C)cc(c2C(=O)c2c1cc(O)cc2O)O InChI=1S/C21H22O10/c1-7-2-9-14(11(24)3-7)17(27)15-10(4-8(23)5-12(15)25)21(9,30)20-19(29)18(28)16(26)13(6-22)31-20/h2-5,13,16,18-20,22-26,28-30H,6H2,1H3/t13-,16-,18+,19-,20-,21+/m1/s1 (10S)-1,3,8,10-tetrahydroxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one 434.12 73352072 CHEMBL2398009 BXGC0025126 3,3',4,5'-tetrahydroxy-4',5-diprenylbibenzyl C24H30O4 JRPUARBDPKCBGO-UHFFFAOYSA-N CC(=CCc1c(O)cc(cc1O)CCc1cc(O)c(c(c1)CC=C(C)C)O)C InChI=1S/C24H30O4/c1-15(2)5-9-19-11-17(14-23(27)24(19)28)7-8-18-12-21(25)20(22(26)13-18)10-6-16(3)4/h5-6,11-14,25-28H,7-10H2,1-4H3 5-[2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol 382.21 10362492 CHEMBL465164 BXGC0025127 2-hydroxyphenylethanol C8H10O2 ABFCOJLLBHXNOU-UHFFFAOYSA-N OCCc1ccccc1O InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2 2-(2-hydroxyethyl)phenol 138.07 82200 CHEMBL4075005 BXGC0025128 7-O-Ethylrosmanol C22H30O5 HEUIVINVBVPWCU-WEMPKCCASA-N CCO[C@@H]1[C@H]2OC(=O)[C@]3([C@@H]2C(C)(C)CCC3)c2c1cc(C(C)C)c(c2O)O InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3/t17-,18+,19-,22-/m0/s1 374.21 23243693 CHEMBL464584 BXGC0025129 Haginin B C16H14O4 RMENXIMFGIVCHR-UHFFFAOYSA-N COc1cc(O)ccc1C1=Cc2c(OC1)cc(cc2)O InChI=1S/C16H14O4/c1-19-16-8-13(18)4-5-14(16)11-6-10-2-3-12(17)7-15(10)20-9-11/h2-8,17-18H,9H2,1H3 3-(4-hydroxy-2-methoxyphenyl)-2H-chromen-7-ol 270.09 14077816 BXGC0025130 Eucalmaidin B C23H30O12 PEERGVFNQUXNQA-BWGOLPTESA-N O[C@@H]1[C@@H](COC(=O)C2=CC[C@@H](CC2)C(O)(C)C)O[C@H]([C@@H]([C@H]1O)O)Oc1c(O)cc(cc1O)C(=O)O InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-16(26)17(27)18(28)22(34-15)35-19-13(24)7-11(20(29)30)8-14(19)25/h3,7-8,12,15-18,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15+,16+,17-,18+,22-/m0/s1 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid 498.17 44482055 CHEMBL1078643 BXGC0025131 Cumingianoside C C41H68O12 TZKXHZFZNDJTCA-DHCGTJORSA-N COC([C@H]([C@@H](C[C@@H]([C@@H]1CC[C@@]23[C@]1(CC[C@H]1[C@@]3(C)[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3O)O)O)C[C@@H]3[C@]1(C)CC[C@H](C3(C)C)OC(=O)C)C2)C)O)O)(C)C InChI=1S/C41H68O12/c1-21(17-25(44)34(48)37(6,7)49-10)24-11-16-41-20-40(24,41)15-12-27-38(8)14-13-29(51-23(3)43)36(4,5)28(38)18-30(39(27,41)9)53-35-33(47)32(46)31(45)26(52-35)19-50-22(2)42/h21,24-35,44-48H,11-20H2,1-10H3/t21-,24-,25+,26+,27+,28-,29+,30+,31 752.47 9987638 CHEMBL503335 BXGC0025132 n.a C26H38O5 HWYZDQMASKCQDN-HXUWFJFHSA-N CC(CC(=O)C1=C(O)C(C(=O)C2=C1O[C@H](C2)C(O)(C)C)(CC=C(C)C)CC=C(C)C)C InChI=1S/C26H38O5/c1-15(2)9-11-26(12-10-16(3)4)23(28)18-14-20(25(7,8)30)31-22(18)21(24(26)29)19(27)13-17(5)6/h9-10,17,20,29-30H,11-14H2,1-8H3/t20-/m1/s1 430.27 BXGC0025133 n.a C20H32O3 GEZRVCVXNUNJDA-YLQCGQSFSA-N C/C=C(/[C@H]1O[C@]2([C@H]([C@@H]1O)[C@@]1(C)C(=O)CCC([C@@H]1CC2)(C)C)C)\C InChI=1S/C20H32O3/c1-7-12(2)16-15(22)17-19(5,23-16)11-8-13-18(3,4)10-9-14(21)20(13,17)6/h7,13,15-17,22H,8-11H2,1-6H3/b12-7+/t13-,15+,16+,17-,19+,20+/m0/s1 320.24 BXGC0025134 Dihydroconiferyl alcohol C11H16O2 XHUFCXIYFOCUDO-UHFFFAOYSA-N OCCCc1ccc(c(c1)OC)C InChI=1S/C11H16O2/c1-9-5-6-10(4-3-7-12)8-11(9)13-2/h5-6,8,12H,3-4,7H2,1-2H3 3-(3-methoxy-4-methylphenyl)propan-1-ol 180.12 10997638 BXGC0025135 n.a C13H28 URCFDWVAWCRKTQ-CYBMUJFWSA-N CCCC[C@H](CCCC(C)C)CC InChI=1S/C13H28/c1-5-7-10-13(6-2)11-8-9-12(3)4/h12-13H,5-11H2,1-4H3/t13-/m1/s1 184.22 BXGC0025136 3-O-Acetylerythrodiol C32H52O3 HXBWNAVRXULPIK-NEIIXNPVSA-N OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C InChI=1S/C32H52O3/c1-21(34)35-26-12-13-29(6)24(28(26,4)5)11-14-31(8)25(29)10-9-22-23-19-27(2,3)15-17-32(23,20-33)18-16-30(22,31)7/h9,23-26,33H,10-20H2,1-8H3/t23-,24-,25+,26-,29-,30+,31+,32+/m0/s1 [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate 484.39 14010964 CHEMBL480306 BXGC0025137 methyl artemisinate C16H24O2 AOBAHYLCIGMCHX-UNQGMJICSA-N COC(=O)C(=C)[C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C InChI=1S/C16H24O2/c1-10-5-7-13-11(2)6-8-14(15(13)9-10)12(3)16(17)18-4/h9,11,13-15H,3,5-8H2,1-2,4H3/t11-,13+,14+,15+/m1/s1 methyl 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoate 248.18 11139489 BXGC0025138 Harunganol B C30H36O4 BYQNZJZELQIDNF-UHFFFAOYSA-N CC(=CCc1c(C)c(CC=C(C)C)c(c2c1Cc1c(C2=O)c(O)cc(c1CC=C(C)C)O)O)C InChI=1S/C30H36O4/c1-16(2)8-11-20-19(7)21(12-9-17(3)4)29(33)28-23(20)14-24-22(13-10-18(5)6)25(31)15-26(32)27(24)30(28)34/h8-10,15,31-33H,11-14H2,1-7H3 1,6,8-trihydroxy-3-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one 460.26 44349182 CHEMBL126813 BXGC0025139 n.a C41H76O10 GKOXPFKGHQSVDI-YHQHXGDBSA-N CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C41H76O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,34-35,38-42,45-47H,3-15,18-33H2,1-2H3/b17-16-/t34-,35-,38+,39+,40-,41-/m1/s1 728.54 BXGC0025140 3,3'-dimethoxystilbene-4,4'-diol C16H16O4 KQPXJFAYGYIGRU-ONEGZZNKSA-N COc1cc(/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+ 4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methoxyphenol 272.1 5280698 CHEMBL2260731 BXGC0025141 Schizonepetoside B C16H26O7 ZJJQMILJDZZZHQ-OBIQANFMSA-N OC[C@H]1O[C@H]2OC[C@@](O[C@@H]2[C@H]([C@@H]1O)O)(C)[C@H]1CC[C@@H](CC1=O)C InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16-/m0/s1 (2R,5S)-2-[(2R,4aR,6R,7S,8S,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one 330.17 11972461 BXGC0025142 n.a C30H52O3 PYXFVCFISTUSOO-DWMUKSBOSA-N CC(=CCC[C@@]([C@H]1CC[C@]2([C@H]1[C@@H](O)C[C@@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21-,22+,23-,24+,25+,27-,28+,29-,30-/m0/s1 460.39 BXGC0025143 cardanol C21H30O JOLVYUIAMRUBRK-UTOQUPLUSA-N C=CC/C=C\C/C=C\CCCCCCCc1cccc(c1)O InChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4-,8-7- 3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol 298.23 11266523 50292426 CHEMBL470680 BXGC0025144 Prostaglandin A1 C20H32O4 BGKHCLZFGPIKKU-LDDQNKHRSA-N CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid 336.23 5281912 RPG CHEMBL1084644 BXGC0025145 prostaglandin A1 C20H32O4 BGKHCLZFGPIKKU-LDDQNKHRSA-M CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-])O InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoate 335.22 22796709 BXGC0025146 Excisanin F C20H28O6 JNCNFZJCIOPIJA-GFPDKIFBSA-N OC[C@@]12[C@@H](O)CC[C@]([C@H]1C[C@H]([C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)O)(C)C=O InChI=1S/C20H28O6/c1-10-11-3-4-12-19(9-22)13(18(2,8-21)6-5-14(19)23)7-15(24)20(12,16(10)25)17(11)26/h8,11-15,17,22-24,26H,1,3-7,9H2,2H3/t11-,12-,13+,14-,15+,17+,18+,19-,20-/m0/s1 364.19 10594940 BXGC0025147 n.a C22H34O4 HYYRFYLAIKNXSR-GEJBJPHPSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@]2(C)C=O)OC(=O)C)\C InChI=1S/C22H34O4/c1-15(11-13-23)6-8-18-16(2)7-9-19-21(18,4)12-10-20(26-17(3)25)22(19,5)14-24/h11,14,18-20,23H,2,6-10,12-13H2,1,3-5H3/b15-11+/t18-,19+,20-,21+,22+/m0/s1 362.25 BXGC0025148 heliangin C20H26O6 DZTWAOVNNLDWNH-GLKVUGPASA-N C/C=C(/C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)\C InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1 362.17 12310408 BXGC0025149 chlorophyll a C55H73N4O5.Mg ATNHDLDRLWWWCB-UHFFFAOYSA-M COC(=O)C1C(=O)C2=C(C)C3=Cc4[n-]c(c(c4CC)C)C=c4[nH]c(=CC5=NC(=C1C2=N3)C(CCC(=O)OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C)C5C)c(C)c4C=C.[Mg+2] InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-2 893.54 5086910 BXGC0025150 chondrillasterol C29H48O JZVFJDZBLUFKCA-INYURWPISA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5283663 BXGC0025151 Crotylideneacetone C7H10O SWGLACWOVFCDQS-VNKDHWASSA-N C/C=C/C=C/C(=O)C InChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-6H,1-2H3/b4-3+,6-5+ (3E,5E)-hepta-3,5-dien-2-one 110.07 643537 BXGC0025152 1-bromo-3-iodoacetone C3H4BrIO YMHCIXGATYNJNH-UHFFFAOYSA-N BrCC(=O)CI InChI=1S/C3H4BrIO/c4-1-3(6)2-5/h1-2H2 261.85 129681956 BXGC0025153 n.a C31H46O6 GMPQFFRAVQYLDF-SYGGUPNDSA-N C[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]4([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C([C@@H](OC1=O)C)[C@@H](C2)O)C)C[C@@H]4C)O InChI=1S/C31H46O6/c1-16-15-31(16)10-7-9-28(4)20(31)8-11-29(5)21(28)14-23(37-24(34)12-17(2)32)30(6)22(29)13-19(33)25-18(3)36-27(35)26(25)30/h16-23,32-33H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21+,22-,23-,28-,29+,30+,31-/m0/s1 514.33 BXGC0025154 n.a C50H72O21 JSWNYMYOFCTRDA-HJVHPHBZSA-N CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@H]2O[C@@H]2O[C@H](C)C(=O)[C@@H]([C@H]2O)O)O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C InChI=1S/C50H72O21/c1-19-17-62-50(44(35(19)56)70-45-39(60)38(59)36(57)21(3)63-45)20(2)34-32(71-50)16-30-28-11-10-26-14-27(54)15-33(49(26,9)29(28)12-13-48(30,34)8)68-46-41(37(58)31(55)18-61-46)69-47-43(67-25(7)53)42(66-24(6)52)40(22(4)64-47)65-23(5)51/h10, 1008.46 BXGC0025155 cyrtominetin C17H16O6 AESMRHCYHARBLU-UHFFFAOYSA-N Oc1ccc(cc1O)C1CC(=O)c2c(O1)c(C)c(c(c2O)C)O InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13,18-19,21-22H,6H2,1-2H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one 316.09 125309 CHEMBL1224646 BXGC0025156 Melafolone C22H24O7 BICSVVFMOSJUCU-VAWYXSNFSA-N CCC(C(=O)Oc1c(OC)c(C(=O)/C=C/c2ccccc2)c(c(c1O)OC)O)C InChI=1S/C22H24O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h6-13,24-25H,5H2,1-4H3/b12-11+ [2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] 2-methylbutanoate 400.15 5319329 BXGC0025157 Pterosin P C14H18O3 QDZJDGJEGHSXFF-QMMMGPOBSA-N OCCc1c(CO)cc2c(c1C)C(=O)[C@H](C2)C InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3/t8-/m0/s1 (2S)-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one 234.13 151323 BXGC0025158 Tenuifoliose M C50H66O31 WTHDKVHAPKBJOF-QFUVFNSTSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C50H66O31/c1-20(55)69-18-29-33(61)41(76-46-37(65)35(63)31(59)25(14-51)72-46)39(67)48(75-29)77-42-40(71-21(2)56)28(17-54)74-49(43(42)78-47-38(66)36(64)32(60)26(15-52)73-47)81-50(19-70-30(58)13-10-22-8-11-24(57)12-9-22)44(34(62)27(16-53)80-50)79-45 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-5-acetyloxy-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)o 1162.36 11968978 BXGC0025159 tanariflavanone B C30H34O6 URMUEILYNQBSDZ-SUHMBNCMSA-N CC(=CCCC1(C)C=Cc2c(O1)c(O)ccc2[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C InChI=1S/C30H34O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-12,14-15,25,31-32,34H,6,9,13,16H2,1-5H3/t25-,30?/m0/s1 (2S)-5,7-dihydroxy-2-[8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 490.24 11113726 CHEMBL486181 BXGC0025160 Norisocorydine C19H21NO4 OHDQLTAYHMLRBA-LBPRGKRZSA-N COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)NCC3 InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1 (6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-ol 327.15 12313549 CHEMBL465212 BXGC0025161 cis-4-Hydroxy-3-methylundecanoic acid lactone C12H22O2 OGRZZHTVLPTHNR-GHMZBOCLSA-N CCCCCCC[C@H]1OC(=O)C[C@H]1C InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-10(2)9-12(13)14-11/h10-11H,3-9H2,1-2H3/t10-,11-/m1/s1 (4R,5R)-5-heptyl-4-methyloxolan-2-one 198.16 91701100 BXGC0025162 bisnordihydrotoxiferine C38H40N4 XISKMNBBUQQBBE-ANUZYNSFSA-N C/C=C\1/CN2CCC34C2CC1C1=CN2c5ccccc5C56C2C(=CN(C31)c1c4cccc1)C1CC6N(CC5)C/C/1=C/C InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3-,24-4-,27-21-,28-22- 552.33 6440874 BXGC0025163 n.a C24H26O13 UYJTVQRUQFFUCY-FKYCOBHJSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(cc2c2oc3cc(OC)cc(c3c(=O)c2OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O13/c1-32-9-4-12(27)17-15(5-9)35-22(23(34-3)19(17)29)10-6-11(26)14(33-2)7-13(10)36-24-21(31)20(30)18(28)16(8-25)37-24/h4-7,16,18,20-21,24-28,30-31H,8H2,1-3H3/t16-,18-,20+,21-,24-/m1/s1 522.14 BXGC0025164 n.a C22H24O11 ACGWJYPSNRKNPW-RRMCAPJESA-N OC[C@H]1O[C@@H](O[C@@H]2C=C[C@](C=C2)(O)c2cc(=O)c3c(o2)cc(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-30-11-6-12(24)17-13(25)8-16(32-14(17)7-11)22(29)4-2-10(3-5-22)31-21-20(28)19(27)18(26)15(9-23)33-21/h2-8,10,15,18-21,23-24,26-29H,9H2,1H3/t10-,15-,18-,19+,20-,21-,22-/m1/s1 464.13 BXGC0025165 (+)-Catechin-5-O-glucoside C21H24O11 ZESJTWVSXGZYTD-NJOLZHPTSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C[C@@H](O)[C@H](O3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2/t13-,16-,17-,18+,19-,20-,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 452.13 10343835 BXGC0025166 n.a C36H62O11 JFTBERIHMIFXML-AFHVXXMLSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(C/C=C/C(OO)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O11/c1-31(2,47-44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3/b12-9+/t19-,20+,21-,22+,23+,24-,25+,26+,27-,28+,2 670.43 BXGC0025167 n.a C24H26N2O13 IKCBLEDGTPAJDE-KXIYQBGKSA-L OC[C@H]1OC(Oc2cc3c(cc2[O-])C[C@H](N3/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)[O-])C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/p-2/b2-1+/t12-,14-,17+,18+,19-,20+,24?/m0/s1 (2S)-1-[(E)-2-[(2S)-6-carboxy-2-carboxylato-2,3-dihydropyridin-4-yl]ethenyl]-5-hydroxy-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylate 548.13 BXGC0025168 Protoveratrines C41H63NO14 HYTGGNIMZXFORS-KCBKDLQLSA-N CCC(C(=O)O[C@H]1[C@H](O)C2C(C3[C@]1(O)C1[C@H](OC(=O)C)C(OC(=O)C)C4[C@]5([C@]1(C3)O[C@]4(O)C(CC5)OC(=O)C(CC)(O)C)C)CN1C([C@@]2(C)O)CCC(C1)C)C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19?,20?,23?,24?, 793.42 5702278 BXGC0025169 5-Methyl-11-Propan-2-Ylindolo[3,2-B]Quinoline C19H18N2 SJPBNUIPWOHEAC-UHFFFAOYSA-N CC(c1c2ccccc2n(c2c1nc1c2cccc1)C)C InChI=1S/C19H18N2/c1-12(2)17-14-9-5-7-11-16(14)21(3)19-13-8-4-6-10-15(13)20-18(17)19/h4-12H,1-3H3 5-methyl-11-propan-2-ylindolo[3,2-b]quinoline 274.15 10731055 CHEMBL172137 BXGC0025170 Alvaradoin L C25H26O9 XSVRTNDEOWGZRL-WAFPUELGSA-N CC(=CC(=O)O[C@H]1[C@@H](O)O[C@@H]([C@@H]([C@H]1O)O)[C@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21+,22+,23+,24+,25-/m0/s1 [(2S,3R,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate 470.16 44424603 CHEMBL229683 BXGC0025171 Ebracteolatinoside A C18H19NO11 KHMPAZVBLKWNJU-YYZLIPTLSA-N OC[C@H]1O[C@@H](OC(=O)c2ccc([nH]2)OC(=O)c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H19NO11/c20-6-11-13(23)14(24)15(25)18(28-11)30-17(27)10-1-2-12(19-10)29-16(26)7-3-8(21)5-9(22)4-7/h1-5,11,13-15,18-25H,6H2/t11-,13-,14+,15-,18+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(3,5-dihydroxybenzoyl)oxy-1H-pyrrole-2-carboxylate 425.1 11968444 BXGC0025172 Scabioside D C46H74O16 KJWICSFRNHNDIM-DPCDSROHSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H74O16/c1-41(2)14-16-46(40(56)62-38-34(53)30(49)24(48)20-57-38)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-37-35(54)32(51)26(21-58-37)60-39-36(55)33(52)31(50)25(19-47)59-39/h8,23-39,47-55H,9-21H2,1-7H3/t23?, [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydrop 882.5 6325979 BXGC0025173 n.a C28H44O2 PSBXVADAAHBKOP-JXMMDAESSA-N CC(=O)/C=C/C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC[C@]2(C)O)C)C InChI=1S/C28H44O2/c1-19(8-6-9-20(2)29)21-12-15-25(4)22-10-11-23-26(5,30)13-7-14-27(23)18-28(22,27)17-16-24(21,25)3/h6,9,19,21-23,30H,7-8,10-18H2,1-5H3/b9-6+/t19-,21+,22-,23-,24+,25-,26-,27+,28-/m0/s1 412.33 BXGC0025174 Pyroside C14H18O8 XABUTYXAHYMCDK-RKQHYHRCSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O8/c1-7(15)20-6-10-11(17)12(18)13(19)14(22-10)21-9-4-2-8(16)3-5-9/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate 314.1 5315513 BXGC0025175 n.a C44H64BO16 ALZCWBWMDGBRCS-MQHHLPHXSA-N CC(=O)O[C@@H]1C/C=C/[C@@H]2O[C@H]([C@@H](C2)OC(=O)[C@@H]2O[B@-]34O[C@]5(O[C@H](C1(C)C)CC[C@H]5C)[C@@H](O3)C(=O)O[C@@H]1C[C@@H](O[C@H]1C)/C=C/C[C@H](C([C@H]1O[C@]2(O4)[C@H](C)CC1)(C)C)OC(=O)C)C InChI=1S/C44H64BO16/c1-23-17-19-35-41(7,8)33(52-27(5)46)15-11-13-30-22-32(26(4)51-30)55-40(49)38-44-24(2)18-20-36(57-44)42(9,10)34(53-28(6)47)16-12-14-29-21-31(25(3)50-29)54-39(48)37-43(23,56-35)60-45(58-37,59-38)61-44/h11-14,23-26,29-38H,15-22H2,1-10H3/q 859.43 BXGC0025176 Klaivanolide C16H14O6 YQQVJWLMJNRFKQ-UHFFFAOYSA-N O=C1C=CC(=CC(O1)COC(=O)c1ccccc1)OC(=O)C InChI=1S/C16H14O6/c1-11(17)21-13-7-8-15(18)22-14(9-13)10-20-16(19)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3 (4-acetyloxy-7-oxo-2H-oxepin-2-yl)methyl benzoate 302.08 5318817 BXGC0025177 6'-O-beta-D-glucosylgentiopicroside C22H30O14 BERNCPGDRADLCG-KEXDUYRESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C4C(=CCOC4=O)[C@H]3C=C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2-3,6,8,11-18,20-29H,1,4-5,7H2/t8-,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1 (3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one 518.16 10864232 BXGC0025178 Burseran C22H26O6 VJMJISPSGHVBBU-IAGOWNOFSA-N COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1 5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole 386.17 11101102 CHEMBL3582087 BXGC0025179 Petasin C20H28O3 ISTBXSFGFOYLTM-GIFVBJMHSA-N C/C=C(/C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C)\C InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7+/t14-,16-,18+,20+/m0/s1 [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate 316.2 12314124 CHEMBL4213882 BXGC0025180 5,4'-Dihydroxy-3,7,3'-trimethoxy-6,8-dimethylflavone C20H20O7 BTLJJJSGZVZCGB-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(C)c(OC)c(c(c2c(=O)c1OC)O)C InChI=1S/C20H20O7/c1-9-15(22)14-16(23)20(26-5)19(27-18(14)10(2)17(9)25-4)11-6-7-12(21)13(8-11)24-3/h6-8,21-22H,1-5H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6,8-dimethylchromen-4-one 372.12 25059037 BXGC0025181 rhododaurichromanic acid B C23H30O4 VIAZDVYHRVWLBY-WGEXYRNESA-N CC(=CCC[C@]1(C)[C@@H]2CC[C@]3([C@@H]2[C@@H]1c1c(O3)cc(c(c1O)C(=O)O)C)C)C InChI=1S/C23H30O4/c1-12(2)7-6-9-22(4)14-8-10-23(5)18(14)19(22)17-15(27-23)11-13(3)16(20(17)24)21(25)26/h7,11,14,18-19,24H,6,8-10H2,1-5H3,(H,25,26)/t14-,18+,19+,22-,23+/m1/s1 370.21 483510 BXGC0025182 Spicachlorantin B C40H44O14 NASSYBOEZYWDCR-CTCIEULHSA-N CO[C@]12OC(=O)C(=C1C1=C3[C@]([C@H]2O)(C)[C@@H]2C[C@@H]2[C@]3(C[C@@H]2[C@@]31OC(=O)C1=C3C[C@@H]3[C@]2(C)[C@@H]2C[C@@H]2[C@@]3(O)COC(=O)/C(=C/COC(=O)CCC(=O)OC1)/C)O)C InChI=1S/C40H44O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-, 748.27 70698149 CHEMBL3809007 BXGC0025183 3,5,4'-trihydroxy-6,7-dimethoxyflavone C17H14O7 KWMAWXWUGIEVDG-UHFFFAOYSA-N COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2c(c1OC)O)O InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one 330.07 5748611 BXGC0025184 napelline C22H33NO3 AZAZKLKDEOMJBJ-PJQVMQLNSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4C[C@@H]([C@H](C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18?,19-,20+,21+,22+/m1/s1 359.25 6325720 BXGC0025185 silydianin C25H22O10 CYGIJEJDYJOUAN-TZSXPPMOSA-N COc1cc(ccc1O)C1[C@H]2CO[C@@]3([C@H]2C(=C[C@H]1C3=O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O)O InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18?,20+,22+,23-,25-/m1/s1 482.12 20056308 BXGC0025186 malic acid C4H6O5 BJEPYKJPYRNKOW-UHFFFAOYSA-L [O-]C(=O)CC(C(=O)[O-])O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2 2-hydroxybutanedioate 132.01 160434 50159798 BXGC0025187 n.a C32H36O7 JCOLZZJGWFJBHK-RGAWDGMYSA-N OC/C(=C/C[C@]12OC([C@H]3[C@]42Oc2c(C(=O)C4=C[C@@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)O[C@H](C=C1)C)(C)C)/C InChI=1S/C32H36O7/c1-16(2)7-9-21-27-20(10-8-18(4)37-27)25(34)24-26(35)22-13-19-14-23-30(5,6)39-31(29(19)36,12-11-17(3)15-33)32(22,23)38-28(21)24/h7-8,10-11,13,18-19,23,33-34H,9,12,14-15H2,1-6H3/b17-11+/t18-,19+,23-,31-,32+/m0/s1 532.25 BXGC0025188 3-O-[3-(4-Hydroxy-3-methoxyphenyl)propenoyl]-beta-D-fructofuranosyl 6-O-[3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-alpha-D-glucopyranoside C33H40O18 JCMNMSBSJUUDKQ-CHQRVIDVSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-9-25(38)49-31-28(41)22(13-34)50-33(31,15-35)51-32-30(43)29(42)27(40)23(48-32)14-47-24(37)8-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-6+,9-5+/t22-,23-,27-,28-,29+,30 [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 724.22 11968790 BXGC0025189 Vaccaroside E C66H102O33 BRAWHUQNAZTSAF-OTXRANDRSA-N OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@@H]1OC(=O)C)C)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)C=O InChI=1S/C66H102O33/c1-24-47(94-54-43(80)36(73)29(71)22-87-54)42(79)46(83)55(88-24)98-52-51(97-56-44(81)38(75)31(21-68)92-56)48(90-26(3)70)25(2)89-59(52)99-60(86)66-17-16-61(4,5)18-28(66)27-10-11-33-62(6)14-13-35(63(7,23-69)32(62)12-15-64(33,8)65(27,9)19- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2 1422.63 102316455 BXGC0025190 collinin C20H24O4 MJWGWXGEAHRWOV-NTCAYCPXSA-N COc1c(OC/C=C(/CCC=C(C)C)\C)ccc2c1oc(=O)cc2 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h6,8-12H,5,7,13H2,1-4H3/b15-12+ 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one 328.17 5316012 CHEMBL306908 BXGC0025191 n.a C22H33NO2 GNHGBSZVNIWLJP-LJZXKFISSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(CO)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C InChI=1S/C22H33NO2/c1-14(23-3)18-6-7-20-17-5-4-15-12-16(25)8-10-21(15,2)19(17)9-11-22(18,20)13-24/h8,10,12,14,17-20,23-24H,4-7,9,11,13H2,1-3H3/t14-,17+,18+,19-,20-,21-,22-/m0/s1 343.25 BXGC0025192 Holadysamine C22H35NO XGTRFWNUPBJUPH-UHFFFAOYSA-N CNC1CCC2(C(=CCC3C2CCC2(C3CC=C2C(O)C)C)C1)C InChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3 1-[10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol 329.27 5318062 BXGC0025193 Flindercarpin 2 C32H40O13 JBHDNDUBXWNGRJ-LCJPWZFKSA-N COC(=O)[C@H]([C@H]1C(C)(C)O[C@]2([C@]1(C)[C@H]1[C@@H](OC(=O)C)[C@@H]([C@@]3([C@@](O2)(C1=C)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C)C)OC(=O)C InChI=1S/C32H40O13/c1-15-21-22(40-16(2)33)26(42-18(4)35)30(8)25(19-11-12-39-14-19)43-20(36)13-32(15,30)45-31(9)29(21,7)24(28(5,6)44-31)23(27(37)38-10)41-17(3)34/h11-12,14,21-26H,1,13H2,2-10H3/t21-,22-,23+,24+,25+,26+,29-,30-,31-,32+/m1/s1 632.25 102156440 BXGC0025194 Dorsmanin I C25H26O6 MUADCOGGQPLCBH-FQEVSTJZSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1ccc(c(c1)O)O)C InChI=1S/C25H26O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1 (8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 422.17 637828 BXGC0025195 n.a C20H20NO4 XXGZQSYRHXUIMO-UHFFFAOYSA-N COc1cc2c(cc1O)CCN1[C]2C=c2ccc(c(c2=C1)OC)OC InChI=1S/C20H20NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11,22H,6-7H2,1-3H3 339.15 BXGC0025196 n.a C23H26O11 VHXWCNIVKFIXLB-DIIOWLBPSA-N CO[C@H]1O[C@@H](O[C@H]2OC=C([C@H]3[C@@H]2C(=CC3)COC(=O)c2ccccc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O11/c1-30-22-17(25)16(24)18(26)23(34-22)33-21-15-12(7-8-13(15)14(10-32-21)19(27)28)9-31-20(29)11-5-3-2-4-6-11/h2-7,10,13,15-18,21-26H,8-9H2,1H3,(H,27,28)/t13-,15-,16-,17-,18+,21+,22-,23+/m0/s1 478.15 BXGC0025197 n.a C30H48O3 WCGUUGGRBIKTOS-PHONOTOVSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22+,23-,24+,27+,28-,29-,30+/m1/s1 456.36 BXGC0025198 5alpha-Ergostane-3beta,5,6beta-triol C28H50O3 YUKGXGFQDRWBSF-KVLSEEKUSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C InChI=1S/C28H50O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17-25,29-31H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,28-/m0/s1 (3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol 434.38 44558918 CHEMBL485789 BXGC0025199 (S)-Willardiine C7H9N3O4 FACUYWPMDKTVFU-BYPYZUCNSA-N OC(=O)[C@H](Cn1ccc(nc1=O)O)N InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1 (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate 199.06 440053 HWD 17661 CHEMBL122005 BXGC0025200 2-Anilinonaphthalene-1,4-Dione C16H11NO2 OPECBHGHSFBITB-UHFFFAOYSA-N O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1 InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-10,17H 2-anilinonaphthalene-1,4-dione 249.08 81124 49934 CHEMBL84010 BXGC0025201 beta-Terpinyl acetate C12H20O2 URVNHQCLMBMWIW-UHFFFAOYSA-N CC(=O)OC1(C)CCC(CC1)C(=C)C InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3 (1-methyl-4-prop-1-en-2-ylcyclohexyl) acetate 196.15 88693 BXGC0025202 aescuflavoside C38H48O25 PSMWEUGAGOGDBM-GARDDLFLSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H48O25/c1-10-21(44)26(49)30(53)35(57-10)56-9-19-24(47)28(51)34(63-36-29(52)22(45)15(43)8-55-36)38(61-19)62-33-25(48)20-14(42)5-12(40)6-17(20)58-32(33)11-2-3-13(41)16(4-11)59-37-31(54)27(50)23(46)18(7-39)60-37/h2-6,10,15,18-19,21-24,26-31,34-47 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy 904.25 11400338 CHEMBL474659 BXGC0025203 Akebonic Acid C29H44O3 XWVVPZWKCNXREE-VSQYQUPVSA-N C=C1CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23-,26-,27+,28+,29-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 440.33 14036559 CHEMBL1835437 BXGC0025204 Anthraquinone C14H8O2 RZVHIXYEVGDQDX-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1cccc2 InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H anthracene-9,10-dione 208.05 6780 50094892 CHEMBL55659 BXGC0025205 Isorhoeadine C21H21NO6 XRBIHOLQAKITPP-DYXWJJEUSA-N CO[C@H]1O[C@H]2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19+,21+/m1/s1 383.14 12304371 BXGC0025206 Alpha-Lapachone C15H14O3 PJWHOPKRRBUSDH-UHFFFAOYSA-N O=C1C2=C(CCC(O2)(C)C)C(=O)c2c1cccc2 InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione 242.09 72732 24810 CHEMBL441441 BXGC0025207 n.a C32H50O4 RIXNFYQZWDGQAE-OXEUVWLCSA-N CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25+,29+,30-,31-,32+/m1/s1 498.37 BXGC0025208 Colenemol C19H26O2 KIMQCOSUCMGDNS-WUSSVBECSA-N OC/C=C/c1ccc(cc1)OC/C=C(/CCC=C(C)C)\C InChI=1S/C19H26O2/c1-16(2)6-4-7-17(3)13-15-21-19-11-9-18(10-12-19)8-5-14-20/h5-6,8-13,20H,4,7,14-15H2,1-3H3/b8-5+,17-13+ 286.19 10541222 CHEMBL3760102 BXGC0025209 (-)-Holostyligone C21H24O5 LBJCQKYBKIAWHJ-XAAFQQQXSA-N COc1cc2[C@@H](c3ccc(c(c3)OC)O)[C@H](C)[C@@H](C(=O)c2cc1OC)C InChI=1S/C21H24O5/c1-11-12(2)21(23)15-10-19(26-5)18(25-4)9-14(15)20(11)13-6-7-16(22)17(8-13)24-3/h6-12,20,22H,1-5H3/t11-,12+,20-/m1/s1 (2S,3S,4R)-4-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one 356.16 46883472 CHEMBL1081519 BXGC0025210 2,8-Dihydroxy-3-methyl-9-oxoxanthene-1-carboxylic acid methylester C16H12O6 APZXMGSEKPQHCA-UHFFFAOYSA-N COC(=O)c1c(O)c(C)cc2c1c(=O)c1c(o2)cccc1O InChI=1S/C16H12O6/c1-7-6-10-12(13(14(7)18)16(20)21-2)15(19)11-8(17)4-3-5-9(11)22-10/h3-6,17-18H,1-2H3 methyl 2,8-dihydroxy-3-methyl-9-oxoxanthene-1-carboxylate 300.06 44577694 CHEMBL469246 BXGC0025211 bavachin C20H20O4 OAUREGNZECGNQS-UHFFFAOYSA-N CC(=CCc1cc2C(=O)CC(Oc2cc1O)c1ccc(cc1)O)C InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 324.14 5321775 BXGC0025212 Nuphleine C30H42N2O4S DYEOLAMWQVWASS-URLUNONBSA-N C[C@@H]1CCC(N2[C@H]1CC[C@]1([C@H]2O)CS[C@]2(C1)CC[C@@H]1N([C@@H]2O)C(CC[C@H]1C)c1cocc1)c1cocc1 InChI=1S/C30H42N2O4S/c1-19-3-5-25(21-9-13-35-15-21)31-23(19)7-11-29(27(31)33)17-30(37-18-29)12-8-24-20(2)4-6-26(32(24)28(30)34)22-10-14-36-16-22/h9-10,13-16,19-20,23-28,33-34H,3-8,11-12,17-18H2,1-2H3/t19-,20-,23+,24+,25?,26?,27-,28-,29-,30+/m1/s1 526.29 9893099 BXGC0025213 Broussonetine S C18H37NO6 RLBPSCXQOMYGEN-IWGURSETSA-N OCCC[C@H](CCCCCCCC[C@H]([C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO)O)O InChI=1S/C18H37NO6/c20-11-7-9-13(22)8-5-3-1-2-4-6-10-15(23)16-18(25)17(24)14(12-21)19-16/h13-25H,1-12H2/t13-,14+,15+,16+,17+,18+/m0/s1 (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol 363.26 10832551 BXGC0025214 n.a C13H14N2O2 XPQOARAAVQVKOK-CBAPKCEASA-N OC(=O)[C@H]1CN[C@H](c2c1c1ccccc1[nH]2)C InChI=1S/C13H14N2O2/c1-7-12-11(9(6-14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,9,14-15H,6H2,1H3,(H,16,17)/t7-,9-/m0/s1 230.11 BXGC0025215 Lupeol C30H50O MQYXUWHLBZFQQO-QGTGJCAVSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 426.39 259846 50377927 CHEMBL289191 BXGC0025216 n.a C23H34O9 CODOKZBNNDDEFR-GMUZSIPBSA-N C/C=C(\C(=O)O[C@H]1[C@H](OC(=O)C(=C(C)C)C)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)OC(=O)C(=C(C)C)C)/C InChI=1S/C23H34O9/c1-9-12(6)21(27)31-19-16(25)15(24)18(30-22(28)13(7)10(2)3)17(26)20(19)32-23(29)14(8)11(4)5/h9,15-20,24-26H,1-8H3/b12-9-/t15-,16-,17+,18-,19-,20-/m1/s1 454.22 BXGC0025217 n.a C41H62O15 BRAQGYOYQRQKSH-JFYLIYNISA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20+ 794.41 BXGC0025218 n.a C30H22O9 FCUWDVBZVROKAY-QFIPXVFZSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)cc(c(c2O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-10-9-19-23(38-22)13-21(35)26(28(19)36)27-29(37)25-20(34)11-18(33)12-24(25)39-30(27)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-36H,9-10H2/t22-/m0/s1 526.13 BXGC0025219 n.a C20H20O8 JHQVTHDUKGREML-WOJBJXKFSA-N COc1cc(ccc1O)C[C@@]1(O)C(=O)OC[C@]1(O)Cc1ccc2c(c1)OCO2 InChI=1S/C20H20O8/c1-25-16-6-13(2-4-14(16)21)9-20(24)18(22)26-10-19(20,23)8-12-3-5-15-17(7-12)28-11-27-15/h2-7,21,23-24H,8-11H2,1H3/t19-,20-/m1/s1 388.12 BXGC0025220 (2S)-6-(Gamma,Gamma-Dimethylallyl)-5-3'-Dihydroxy-4'-Methoxy-6'',6''dimethylpyran[2'',3''7,8]Flavanone C26H28O6 RGXSRPKLOMKRQU-NRFANRHFSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2O)CC=C(C)C)(C)C InChI=1S/C26H28O6/c1-14(2)6-8-16-23(29)22-19(28)13-21(15-7-9-20(30-5)18(27)12-15)31-25(22)17-10-11-26(3,4)32-24(16)17/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1 (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one 436.19 44559037 50241688 CHEMBL451703 BXGC0025221 5-O-Methyllatifolin C18H20O4 NKFNPUQSPATHPN-GFCCVEGCSA-N C=C[C@H](c1ccccc1O)c1cc(OC)c(cc1OC)OC InChI=1S/C18H20O4/c1-5-12(13-8-6-7-9-15(13)19)14-10-17(21-3)18(22-4)11-16(14)20-2/h5-12,19H,1H2,2-4H3/t12-/m1/s1 2-[(1R)-1-(2,4,5-trimethoxyphenyl)prop-2-enyl]phenol 300.14 340212 CHEMBL2397759 BXGC0025222 albiflorin C23H28O11 QQUHMASGPODSIW-ICECTASOSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)C(=O)O[C@@]2(C)C[C@H]4O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1 480.16 24868421 BXGC0025223 n.a C37H59NO11 JOBMMOBXVRRLOS-WCWYTVJISA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,2 693.41 BXGC0025224 Stigmasta-5,22-dien-3-one C29H46O XWDAKKDQJHVMKG-UWHAWWEFSA-N CCC(C(C)C)/C=C/C(C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,24-27H,7,11-18H2,1-6H3/b9-8+/t20?,21?,24?,25?,26?,27?,28-,29+/m0/s1 (10R,13R)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 410.35 5321507 BXGC0025225 n.a C19H18N2O7 WSUXJSZDSVZUQU-UHFFFAOYSA-N COc1cc2nc3c(nc2c(c1OC)C(=O)OC)ccc(c3C(=O)OC)OC InChI=1S/C19H18N2O7/c1-24-11-7-6-9-15(13(11)18(22)27-4)21-10-8-12(25-2)17(26-3)14(16(10)20-9)19(23)28-5/h6-8H,1-5H3 dimethyl 2,3,7-trimethoxyphenazine-1,6-dicarboxylate 386.11 21856884 BXGC0025226 Verbenalin C17H24O10 HLXRWTJXGMHOFN-RQHBHZFSSA-N OC[C@H]1O[C@@H](OC2OC=C([C@@H]3[C@H]2[C@@H](C)CC3=O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16?,17-/m0/s1 methyl (4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 388.14 17751048 BXGC0025227 5-Hydroxy-3,7,8,2'-tetramethoxyflavone C19H18O7 NDPLDNPWMUMQNB-UHFFFAOYSA-N COc1ccccc1c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O InChI=1S/C19H18O7/c1-22-12-8-6-5-7-10(12)16-19(25-4)15(21)14-11(20)9-13(23-2)17(24-3)18(14)26-16/h5-9,20H,1-4H3 5-hydroxy-3,7,8-trimethoxy-2-(2-methoxyphenyl)chromen-4-one 358.11 14887327 BXGC0025228 Garcivilin C C36H28O10 XYRCPMXSIHHGSO-VDSQSLJXSA-N CC1=C[C@H]([C@](CC1)(C)/C=C/c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O)c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36-/m0/s1 3-[(E)-2-[(1S,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one 620.17 10031809 CHEMBL499445 BXGC0025229 Anemonin C10H8O4 JLUQTCXCAFSSLD-NXEZZACHSA-N O=C1C=C[C@@]2(O1)CC[C@@]12C=CC(=O)O1 InChI=1S/C10H8O4/c11-7-1-3-9(13-7)5-6-10(9)4-2-8(12)14-10/h1-4H,5-6H2/t9-,10-/m1/s1 (5S,6S)-4,7-dioxadispiro[4.0.4^{6}.2^{5}]dodeca-1,9-diene-3,8-dione 192.04 46173847 BXGC0025230 Percicarin C16H12O10S CZFNXFXZXWDYMZ-UHFFFAOYSA-M COc1cc(ccc1O)c1oc2cc([O-])cc(c2c(=O)c1OS(=O)(=O)O)O InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)/p-1 [5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl] sulfate 395.01 91934637 BXGC0025231 Betunolic Acid C30H46O3 SLJTWDNVZKIDAU-SVAFSPIFSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 454.34 122844 50240499 CHEMBL431525 BXGC0025232 Crypton C9H14O AANMVENRNJYEMK-MRVPVSSYSA-N CC([C@H]1CCC(=O)C=C1)C InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3/t8-/m1/s1 (4R)-4-propan-2-ylcyclohex-2-en-1-one 138.1 642520 BXGC0025233 chakasaponin II C62H96O27 PGWPRNGBVSFHFT-QUMPJBATSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)[C@@H](O)[C@H]([C@@]3([C@H]4CC(C)(C)[C@H]([C@@H]3OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)CO)O)C)C)O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C InChI=1S/C62H96O27/c1-12-25(3)51(78)88-48-49(89-52(79)26(4)13-2)62(24-64)28(20-57(48,5)6)27-14-15-33-59(9)18-17-34(58(7,8)32(59)16-19-60(33,10)61(27,11)46(74)47(62)75)83-56-45(87-54-40(72)38(70)37(69)31(21-63)82-54)42(41(73)43(85-56)50(76)77)84-55-44(36(6 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S 1272.61 56661893 CHEMBL1835849 BXGC0025234 Bisnorargemonine C19H21NO4 JLYWCHLTLCGOMW-GJZGRUSLSA-N COc1cc2c(cc1O)C[C@@H]1N([C@H]2Cc2c1cc(c(c2)OC)O)C InChI=1S/C19H21NO4/c1-20-14-4-10-6-16(21)19(24-3)9-13(10)15(20)5-11-7-18(23-2)17(22)8-12(11)14/h6-9,14-15,21-22H,4-5H2,1-3H3/t14-,15-/m0/s1 327.15 12300156 CHEMBL1494954 BXGC0025235 n.a C15H22O3 XBUHBZLIZBPSET-NRWUCQMLSA-N OC[C@H]([C@H]1CC=C([C@H]2[C@@H]1C=C(C)CC2)C(=O)O)C InChI=1S/C15H22O3/c1-9-3-4-12-13(15(17)18)6-5-11(10(2)8-16)14(12)7-9/h6-7,10-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t10-,11-,12+,14-/m1/s1 250.16 BXGC0025236 Chikusetsusaponin-V C48H76O18 WVYNRFBVQSJKDW-ZZLJBADYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C[C@H](O[C@H]2O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O18/c1-43(2)14-16-48(42(60)66-40-36(57)34(55)32(53)27(21-50)63-40)17-15-46(6)22(23(48)19-43)8-9-29-45(5)12-11-30(44(3,4)28(45)10-13-47(29,46)7)64-41-37(24(51)18-25(61-41)38(58)59)65-39-35(56)33(54)31(52)26(20-49)62-39/h8,23-37,39-41,49-57H, (2S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S, 940.5 54587153 CHEMBL1773985 BXGC0025237 koaburaside C14H20O9 SWHCKWOYUSDWOF-RGCYKPLRSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O9/c1-20-7-3-6(4-8(21-2)10(7)16)22-14-13(19)12(18)11(17)9(5-15)23-14/h3-4,9,11-19H,5H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1 (2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 332.11 5318820 CHEMBL513117 BXGC0025238 Macaflavanone F C30H36O6 YDKQMGVESZZFGP-QCDSWUKFSA-N CC(=CCC[C@@]1(C)CCc2c(O1)c(O)ccc2[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C InChI=1S/C30H36O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-11,15,25,31-32,34H,6,9,12-14,16H2,1-5H3/t25-,30-/m0/s1 (2S)-5,7-dihydroxy-2-[(2S)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 492.25 25155066 CHEMBL575216 BXGC0025239 Caudaside A C44H70O17 NUNLNVBZEDMLNN-MQMSLHQRSA-N OC1CC(O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C2(C(=CCC3C2CCC2(C3CC3C2C(C)C2(C3)OC[C@@H]([C@H]([C@H]2O)O)C)C)C1)C InChI=1S/C44H70O17/c1-17-14-57-44(38(54)30(17)48)13-20-10-25-23-7-6-21-11-22(45)12-28(43(21,5)24(23)8-9-42(25,4)29(20)18(44)2)59-41-37(61-40-35(53)33(51)31(49)19(3)58-40)36(27(47)16-56-41)60-39-34(52)32(50)26(46)15-55-39/h6,17-20,22-41,45-54H,7-16H2,1-5H3 870.46 11968341 BXGC0025240 6alpha-hydroxyeurycomalactone C19H24O7 YDFWBQALFJSIRX-LYGXSPTJSA-N O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)[C@@H]2O)C)[C@H]3C InChI=1S/C19H24O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7,9-15,21-23H,1-4H3/t7-,9-,10-,11-,12+,13-,14-,15-,18+,19+/m1/s1 364.15 10067332 CHEMBL1081416 BXGC0025241 n.a C42H58O6 SJWWTRQNNRNTPU-RDGFESMWSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(\C=C=C1C(C)(C)C[C@@H](C[C@]1(C)O)OC(=O)C)/C InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19-,32-21+/t23-,34 658.42 BXGC0025242 n.a C20H23NO4 AOTHHAPNSVUGRR-AWEZNQCLSA-O CC[NH+]1CCc2c3[C@@H]1Cc1cc(O)c(cc1c3c(c(c2)OC)O)OC InChI=1S/C20H23NO4/c1-4-21-6-5-11-9-17(25-3)20(23)19-13-10-16(24-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22-23H,4-7H2,1-3H3/p+1/t14-/m0/s1 342.17 BXGC0025243 Methyl 3,4-Di-O-Caffeoyl Quinate C26H26O12 PKJBSZTYNDRXEQ-VOHNXBSUSA-N COC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1 methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate 530.14 10392218 CHEMBL464371 BXGC0025244 n.a C20H33BrO ZXWHFWJXLBFYEO-QQANFURWSA-N C/C(=C\[C@@H]1CC[C@]2([C@H]1[C@](C)(O)CC[C@@H]2Br)C)/CCC=C(C)C InChI=1S/C20H33BrO/c1-14(2)7-6-8-15(3)13-16-9-11-19(4)17(21)10-12-20(5,22)18(16)19/h7,13,16-18,22H,6,8-12H2,1-5H3/b15-13+/t16-,17-,18-,19+,20+/m0/s1 (3S,3aS,4R,7S,7aS)-7-bromo-3-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ol 368.17 23426422 BXGC0025245 Fucosterol C29H48O OSELKOCHBMDKEJ-QPSGOUHRSA-N C/C=C(/C(C)C)\CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+ 10,13-dimethyl-17-[(E)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5318567 BXGC0025246 triacontyl p-coumarate C39H68O3 DUIIKPOJUKGTSI-LVYIWIAJSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O InChI=1S/C39H68O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36-42-39(41)35-32-37-30-33-38(40)34-31-37/h30-35,40H,2-29,36H2,1H3/b35-32+ triacontyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 584.52 14213589 BXGC0025247 2,5-Octanedione C8H14O2 SPDFSSLYVRCMDZ-UHFFFAOYSA-N CCCC(=O)CCC(=O)C InChI=1S/C8H14O2/c1-3-4-8(10)6-5-7(2)9/h3-6H2,1-2H3 octane-2,5-dione 142.1 6420399 BXGC0025248 Adhatodine C20H21N3O2 UYHHGHQLVKQIQK-UHFFFAOYSA-N COC(=O)c1cc(ccc1NC)C1CCN2C1=Nc1ccccc1C2 InChI=1S/C20H21N3O2/c1-21-18-8-7-13(11-16(18)20(24)25-2)15-9-10-23-12-14-5-3-4-6-17(14)22-19(15)23/h3-8,11,15,21H,9-10,12H2,1-2H3 methyl 2-(methylamino)-5-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)benzoate 335.16 5316460 BXGC0025249 genistin C21H20O10 ZCOLJUOHXJRHDI-VVWFOWEGSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15?,18-,19+,20?,21-/m1/s1 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 44257273 BXGC0025250 Sophoradiol C30H50O2 ZEGUWBQDYDXBNS-BTBLRPBKSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@H]1O)C)C)C InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21?,22+,23-,24+,27+,28-,29+,30+/m0/s1 (3S,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 442.38 10252820 BXGC0025251 baptifoline C15H20N2O2 AOOCSKCGZYCEJX-JACPFSORSA-N O[C@H]1CCN2C(C1)[C@@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11+,12-,14?/m0/s1 260.15 91746689 BXGC0025252 (4E,6E)-1-(4-Hydroxyphenyl)-7-(4-Methoxyphenyl)Hepta-4,6-Dien-3-One C20H20O3 LIAJVWYMSGZMPR-ZUVMSYQZSA-N COc1ccc(cc1)/C=C/C=C/C(=O)CCc1ccc(cc1)O InChI=1S/C20H20O3/c1-23-20-14-9-16(10-15-20)4-2-3-5-18(21)11-6-17-7-12-19(22)13-8-17/h2-5,7-10,12-15,22H,6,11H2,1H3/b4-2+,5-3+ (4E,6E)-1-(4-hydroxyphenyl)-7-(4-methoxyphenyl)hepta-4,6-dien-3-one 308.14 73353552 CHEMBL2398586 BXGC0025253 polyporenic acid C C31H46O4 KPKYWYZPIVAHKU-BKJJJIJSSA-N CC(C(=C)CC[C@@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C InChI=1S/C31H46O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,32H,3,9-10,12,14-17H2,1-2,4-8H3,(H,34,35)/t20-,23+,24?,26-,29+,30+,31-/m0/s1 (2S)-2-[(10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid 482.34 44152250 BXGC0025254 n.a C26H32O11 XOEFANNJIKAWGX-DUKLWWNKSA-N CCCCCC[C@@H]([C@@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@H]1CC=CC(=O)O1)O)[C@@H](OC2=O)O)O InChI=1S/C26H32O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-23,27,29-31H,2-5,7-8,10-11H2,1H3/t12-,15-,16+,20+,21+,22+,23+/m0/s1 520.19 BXGC0025255 n.a C27H26O12 YGKDMUYXJBMRBO-VVGQILBOSA-N Oc1cc(cc(c1)/C=C/c1ccc(cc1)O)O[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H26O12/c28-16-5-3-13(4-6-16)1-2-14-7-17(29)11-18(8-14)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1+/t21-,23-,24-,25+,27+/m1/s1 542.14 BXGC0025256 velutinam C17H13NO4 KUZNZVMKXPBYIB-UHFFFAOYSA-N COc1c(OC)cc2c3c1c1cccc(c1cc3N=C2O)O InChI=1S/C17H13NO4/c1-21-13-7-10-14-11(18-17(10)20)6-9-8(4-3-5-12(9)19)15(14)16(13)22-2/h3-7,19H,1-2H3,(H,18,20) 295.08 9994639 CHEMBL519045 BXGC0025257 16-Deoxygrayanotoxin III C20H34O5 VCBUZCBLVCGZGQ-WKGOYSKOSA-N C[C@H]1CC23[C@H](C1CC[C@H]3[C@@](C)(O)[C@H]1[C@@]([C@@H](C2)O)(O)C(C)(C)[C@H](C1)O)O InChI=1S/C20H34O5/c1-10-8-19-9-15(22)20(25)13(7-14(21)17(20,2)3)18(4,24)12(19)6-5-11(10)16(19)23/h10-16,21-25H,5-9H2,1-4H3/t10-,11?,12-,13-,14-,15+,16-,18+,19?,20-/m0/s1 354.24 3042238 BXGC0025258 Inulotetraose C24H42O21 KVEFAMTVBXAETD-LJMGQZPQSA-N OC[C@H]([C@H]([C@@H](C(=O)CO[C@]1(CO[C@]2(CO[C@]3(CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O)O)O InChI=1S/C24H42O21/c25-1-9(30)14(32)15(33)10(31)5-40-23(20(38)17(35)12(3-27)44-23)7-42-24(21(39)18(36)13(4-28)45-24)8-41-22(6-29)19(37)16(34)11(2-26)43-22/h9,11-21,25-30,32-39H,1-8H2/t9-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-/m1/s1 (3S,4R,5R)-1-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one 666.22 101110145 BXGC0025259 18-Hydroxyferruginol C20H30O2 ZSMYLYMVTJVQIR-SLFFLAALSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,19-,20+/m0/s1 (4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 302.22 21582568 CHEMBL197310 BXGC0025260 Anthriscinol C11H12O4 QSGMKFMIYYKIKX-NSCUHMNNSA-N OC/C=C/c1cc(OC)c2c(c1)OCO2 InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3/b3-2+ (E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-ol 208.07 12594266 BXGC0025261 guaiol C15H26O TWVJWDMOZJXUID-SDDRHHMPSA-N C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(O)(C)C InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol 222.2 227829 CHEMBL226915 BXGC0025262 Hyponine D C46H48N2O18 SPXYJXAWINYHDV-XPJFONMOSA-N O=CO[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]34[C@@]([C@@H]1OC(=O)C)(COC(=O)C)[C@@H](OC(=O)C)[C@H]([C@@H](C4(C)O)OC(=O)[C@H]([C@@H](c1c(C(=O)OC[C@]2(C)O3)cccn1)C)C)OC(=O)c1cccnc1 InChI=1S/C46H48N2O18/c1-23-24(2)39(53)65-36-34(63-41(55)29-15-11-17-47-19-29)38(62-27(5)52)45(21-58-25(3)50)37(61-26(4)51)33(60-22-49)31-35(64-40(54)28-13-9-8-10-14-28)46(45,44(36,7)57)66-43(31,6)20-59-42(56)30-16-12-18-48-32(23)30/h8-19,22-24,31,33-38,57 916.29 477602 BXGC0025263 Hederagenin C30H48O4 PGOYMURMZNDHNS-MGDUMAJVSA-N OC[C@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21?,22-,23+,26+,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 53487826 BXGC0025264 n.a C17H22O5 SYTRJRUSWMMZLV-AHWDLOTJSA-N CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@](C=C2)(C)O)C InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17-/m0/s1 306.15 BXGC0025265 n.a C13H14O4 MSCFRJKAIKPXQQ-WFFHOREQSA-N O[C@H](c1ccccc1)[C@H]1O[C@@H]2C[C@H]1OC(=O)C2 InChI=1S/C13H14O4/c14-11-7-9-6-10(17-11)13(16-9)12(15)8-4-2-1-3-5-8/h1-5,9-10,12-13,15H,6-7H2/t9-,10-,12-,13+/m1/s1 234.09 BXGC0025266 3',4'-(Epoxymethanoxy)-7-(6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy)isoflavone C27H28O14 SVQBRVBLPQENOT-MFYRMPRMSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H28O14/c28-9-27(34)10-37-26(24(27)33)36-8-19-21(30)22(31)23(32)25(41-19)40-13-2-3-14-17(6-13)35-7-15(20(14)29)12-1-4-16-18(5-12)39-11-38-16/h1-7,19,21-26,28,30-34H,8-11H2/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 576.15 102131643 BXGC0025267 n.a C37H60O7 ZAUSQCXSRUIZPC-BKBYAHHRSA-N CC(=O)O[C@@H]1[C@H](C)O[C@H]([C@H]([C@@H]1O)O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2[C@@](C[C@H]([C@@H](C(C)C)C)C)(O)C)C)C1)C InChI=1S/C37H60O7/c1-20(2)22(4)21(3)19-37(9,41)30-13-12-28-27-11-10-25-18-26(14-16-35(25,7)29(27)15-17-36(28,30)8)44-34-32(40)31(39)33(23(5)42-34)43-24(6)38/h10,13,20-23,26-29,31-34,39-41H,11-12,14-19H2,1-9H3/t21-,22-,23+,26+,27+,28+,29+,31+,32+,33-,34+,3 616.43 BXGC0025268 n.a C41H66O13 LOAOAYPHSGSCLJ-UHFFFAOYSA-N OCC1OC(OC2C(O)C(OC(C2O)C)OC2CCC3(C(C2(C)CO)CCC2(C3C=CC34C2CC(C2(C4CC(C)(C)CC2)CO3)O)C)C)C(C(C1O)O)O InChI=1S/C41H66O13/c1-20-28(45)33(54-34-31(48)30(47)29(46)21(17-42)52-34)32(49)35(51-20)53-27-9-11-37(4)22-8-12-41-24(38(22,5)10-7-23(37)39(27,6)18-43)15-26(44)40(19-50-41)14-13-36(2,3)16-25(40)41/h8,12,20-35,42-49H,7,9-11,13-19H2,1-6H3 766.45 BXGC0025269 Cryptophycin 23 C34H40Cl2N2O8 WNKVYYZASJQZMX-YFBMXWBHSA-N CC(C[C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](Cc2cc(Cl)c(c(c2)Cl)O)N=C(/C=C/C[C@H](OC1=O)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C)O)C InChI=1S/C34H40Cl2N2O8/c1-18(2)13-27-34(43)44-26(20(4)30-31(46-30)22-9-6-5-7-10-22)11-8-12-28(39)38-25(32(41)37-17-19(3)33(42)45-27)16-21-14-23(35)29(40)24(36)15-21/h5-10,12,14-15,18-20,25-27,30-31,40H,11,13,16-17H2,1-4H3,(H,37,41)(H,38,39)/b12-8+/t19-,20 (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 674.22 10699692 BXGC0025270 dehydrodiisoeugenol C20H22O4 ITDOFWOJEDZPCF-AATRIKPKSA-N C/C=C/c1cc2c(c(c1)OC)OC(C2C)c1ccc(c(c1)OC)O InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+ 2-methoxy-4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol 326.15 5379033 CHEMBL2442730 BXGC0025271 17-hydroxyjolkinolide B C20H26O5 ORPHDWFMIUUKJM-MCDHERAVSA-N OCC1=C2[C@H]3O[C@@]43CC[C@H]3[C@@]([C@@H]4[C@@H]4[C@@]2(OC1=O)O4)(C)CCCC3(C)C InChI=1S/C20H26O5/c1-17(2)6-4-7-18(3)11(17)5-8-19-13(18)15-20(24-15)12(14(19)23-19)10(9-21)16(22)25-20/h11,13-15,21H,4-9H2,1-3H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1 346.18 6712607 CHEMBL1992827 BXGC0025272 (+)-Methyl selina-4,11-dien-14-oate C16H24O2 NOROUGKWGGCQMD-UHFFFAOYSA-N COC(=O)C1=C2CC(CCC2(CCC1)C)C(=C)C InChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h12H,1,5-10H2,2-4H3 methyl 4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylate 248.18 5319774 BXGC0025273 Dahuribirin D C32H28O10 ZQFRUXRHVIYIEM-JGQYAREWSA-N O=c1ccc2c(o1)cc1c(c2OC[C@H]2O[C@@]3(OC2(C)C)C=Cc2c(O3)cc3c(c2OCC2OC2(C)C)cco3)cco1 InChI=1S/C32H28O10/c1-30(2)25(40-30)15-36-29-18-7-10-32(39-24(18)14-22-20(29)9-12-35-22)41-26(31(3,4)42-32)16-37-28-17-5-6-27(33)38-23(17)13-21-19(28)8-11-34-21/h5-14,25-26H,15-16H2,1-4H3/t25?,26-,32-/m1/s1 4-[[(2S,4R)-4'-[(3,3-dimethyloxiran-2-yl)methoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one 572.17 101117858 BXGC0025274 4-O-[3-O-[3-O-[3-O-(3-O-beta-D-Galactopyranosyl-beta-D-galactopyranosyl)-beta-D-galactopyranosyl]-beta-D-galactopyranosyl]-beta-D-galactopyranosyl]-beta-D-glucopyranose C36H62O31 IXDOLOFGDXLOFD-ZPPGRURGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C36H62O31/c37-1-7-13(43)18(48)21(51)32(58-7)64-27-14(44)9(3-39)60-34(23(27)53)66-29-16(46)11(5-41)62-36(25(29)55)67-30-17(47)10(4-40)61-35(24(30)54)65-28-15(45)8(2-38)59-33(22(28)52)63-26-12(6-42)57-31(56)20(50)19(26)49/h7-56H,1-6H2/t7-,8-,9-,10- (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy- 990.33 101260563 BXGC0025275 n.a C28H46O BTCAEOLDEYPGGE-XLOMHNBOSA-N O[C@H]1CC[C@]2([C@@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21-,22+,24-,25+,26+,27+,28-/m1/s1 398.35 BXGC0025276 Methyl 12-methylmyristate C16H32O2 BJIUDNXPLSJWKE-UHFFFAOYSA-N CCC(CCCCCCCCCCC(=O)OC)C InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3 methyl 12-methyltetradecanoate 256.24 21206 BXGC0025277 n.a C56H42O12 LSNFJDFYAZDWFX-UCYPNASZSA-N Oc1ccc(cc1)[C@@H]1[C@H]2[C@H]([C@H](c3c2c2c(cc3O)O[C@@H]([C@H]2c2cc(O)cc(c2)O)c2ccc(cc2)O)c2ccc(cc2)O)c2cc(O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-48-39(21-37(64)23-42(48)67-56(50)28-7-15-33(60)16-8-28)49-45(26-3-11-31(58)12-4-26)51-41(66)24-43-52(54(51)53(44)49)46(29-17-34(61)19-35(62)18-29)55(68-43)27-5-13-32(59)14-6-27/h1-2 906.27 21669380 BXGC0025278 JATAMANIN F C10H16O4 PEZCHMXCLXLNIE-RZWYQDGFSA-N C[C@H]1COC(=O)[C@H]2[C@@H]1C[C@@H]([C@@]2(C)O)O InChI=1S/C10H16O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h5-8,11,13H,3-4H2,1-2H3/t5-,6+,7-,8+,10+/m0/s1 (4R,4aR,6S,7S,7aS)-6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one 200.1 46211039 CHEMBL1095241 BXGC0025279 bruceoside C C32H42O16 ASOOSZCOBHWYHJ-DGGNSZFLSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H]([C@@H]3OC(=O)C=C(C)C)OC(=O)C5)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-11(2)6-16(35)46-24-18-12(3)23(48-28-21(39)20(38)19(37)14(9-33)45-28)13(34)8-30(18,4)25-22(40)26(41)32(29(42)43-5)15-7-17(36)47-27(24)31(15,25)10-44-32/h6,14-15,18-22,24-28,33,37-41H,7-10H2,1-5H3/t14-,15-,18-,19-,20+,21-,22-,24-,25-,2 682.25 21115217 BXGC0025280 n.a C16H21NO2 NALDMLNGLAARFY-VAWYXSNFSA-N CC#CC#CCCCC(=O)/C=C/C(=NCC(C)C)O InChI=1S/C16H21NO2/c1-4-5-6-7-8-9-10-15(18)11-12-16(19)17-13-14(2)3/h11-12,14H,8-10,13H2,1-3H3,(H,17,19)/b12-11+ (E)-N-(2-methylpropyl)-4-oxododec-2-en-8,10-diynamide 259.16 44603265 BXGC0025281 Labdanolic acid C20H36O3 KHCCSRVJJDOANA-RQOBALISSA-N OC(=O)C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15-,16+,19-,20+/m0/s1 (3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid 324.27 11186394 CHEMBL1172637 BXGC0025282 n.a C30H52O2 NLHQJXWYMZLQJY-YSOPCNKUSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22-,23-,24+,25-,27-,28+,29+,30-/m0/s1 444.4 BXGC0025283 n.a C27H33NO12 AVKFFVQPJDVHHJ-ZYPCPBAXSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(C=Cc2c1c(O)c(cc2)O)C(=O)C)C(=O)OC)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C27H33NO12/c1-4-14-15(9-17-20-13(5-6-18(31)21(20)32)7-8-28(17)12(2)30)16(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)19(10-29)39-27/h4-8,11,14-15,17,19,22-24,26-27,29,31-35H,1,9-10H2,2-3H3/t14-,15+,17-,19+,22-,23-,24-,26+,27+/m1/s1 563.2 BXGC0025284 n.a C13H16N2O ZTTDCYFRTLWVJV-MRVPVSSYSA-N CN1CCc2c([C@H]1C)[nH]c1c2cccc1O InChI=1S/C13H16N2O/c1-8-12-10(6-7-15(8)2)9-4-3-5-11(16)13(9)14-12/h3-5,8,14,16H,6-7H2,1-2H3/t8-/m1/s1 216.13 BXGC0025285 n.a C20H28O3 KJUPGEKTXQYTSU-ZTTFOMCMSA-N O=C1C=C([C@H](O1)O)C=C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H28O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7-8,12,15-16,18,22H,1,5-6,9-11H2,2-4H3/t15-,16-,18-,20+/m0/s1 316.2 BXGC0025286 Soyasaponin IV C41H66O13 LASVNNIDKPXXMG-AOTOZEHFSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)/t21-,22-,23+,24+ (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane 766.45 24721354 BXGC0025287 6-Acetyl-5,8-Dihydroxy-2-Methoxy-7-Methyl-1,4-Naphthoquinone C14H12O6 PHRQNTXVBVJWJE-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c(O)c(c(c2O)C(=O)C)C InChI=1S/C14H12O6/c1-5-9(6(2)15)14(19)10-7(16)4-8(20-3)13(18)11(10)12(5)17/h4,17,19H,1-3H3 6-acetyl-5,8-dihydroxy-2-methoxy-7-methylnaphthalene-1,4-dione 276.06 72737556 CHEMBL3094516 BXGC0025288 beta-selinene C15H24 YOVSPTNQHMDJAG-QLFBSQMISA-N C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 (3R,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene 204.19 442393 CHEMBL2287242 BXGC0025289 Isospeciofoleine C22H26N2O5 ZAGQCSXJMXZCJN-UKBVIRROSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@H]1C=C)CC[C@]12C(=Nc2c1c(O)ccc2)O)/C(=O)OC InChI=1S/C22H26N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h4-7,12-14,18,25H,1,8-11H2,2-3H3,(H,23,27)/b15-12+/t13-,14+,18-,22-/m1/s1 methyl (E)-2-[(3S,6'S,7'S,8'aR)-6'-ethenyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 398.18 102232175 BXGC0025290 prunin protein, Prunus C21H22O10 DLIKSSGEMUFQOK-RSXXEETQSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@H](CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16-,18-,19+,20-,21-/m1/s1 (2R)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 434.12 40473202 BXGC0025291 Sanggenon I C25H26O6 BVVVHQJFODXUQX-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)c(ccc2O)C1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-16-18(27)7-6-17(24(16)31-25)21-13-20(29)23-19(28)11-15(26)12-22(23)30-21/h5-8,10-12,21,26-28H,4,9,13H2,1-3H3 5,7-dihydroxy-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-2,3-dihydrochromen-4-one 422.17 21721851 BXGC0025292 n.a C21H36O8 DXUYVYPTPCNDOR-XOKURLENSA-N OC[C@H]1O[C@@H](OC[C@@]2(C)C[C@H]([C@]34[C@@H]2CC[C@](C4)(C)[C@H](CC3)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-19-5-3-12-20(2,7-14(24)21(12,9-19)6-4-13(19)23)10-28-18-17(27)16(26)15(25)11(8-22)29-18/h11-18,22-27H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,17-,18-,19+,20-,21-/m1/s1 416.24 BXGC0025293 Cucurbitacin L C30H44O7 PIGAXYFCLPQWOD-ILFSFOJUSA-N OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)CCC(O)(C)C)(O)C)O)C)C(C1=O)(C)C InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 (8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione 516.31 441820 BXGC0025294 Methyl 7,15-dihydroxydehydroabietate C21H30O4 MRTXWRPVFGYIEY-DEPWHIHDSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(O)(C)C)C InChI=1S/C21H30O4/c1-19(2,24)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)25-5/h7-8,11,16-17,22,24H,6,9-10,12H2,1-5H3/t16-,17-,20-,21-/m1/s1 methyl (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate 346.21 91895316 BXGC0025295 n.a C15H20O4 KTQLCISPJDVTOS-WBHWTODUSA-N C/C/1=C\[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@](CCC1)(C)O2 InChI=1S/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12-11(10(16)7-8)9(2)14(17)18-12/h7,10-13,16H,2,4-6H2,1,3H3/b8-7+/t10-,11-,12-,13-,15+/m0/s1 264.14 BXGC0025296 Asiaticoside C48H78O19 WYQVAPGDARQUBT-TZXSXNIFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H](C4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CCC3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2, 958.51 16212811 BXGC0025297 n.a C23H30O8 IRQDLEBBCDCFMG-SVBHYKRNSA-N COC(=O)[C@H]1[C@@H]2[C@@H](O)[C@H](OC(=O)C)[C@@]3([C@]([C@H]2Cc2c1cco2)(C)C(=O)CCC3(C)C)O InChI=1S/C23H30O8/c1-11(24)31-19-18(26)17-13(10-14-12(7-9-30-14)16(17)20(27)29-5)22(4)15(25)6-8-21(2,3)23(19,22)28/h7,9,13,16-19,26,28H,6,8,10H2,1-5H3/t13-,16+,17+,18+,19-,22-,23+/m0/s1 methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate 434.19 10622703 CHEMBL3780710 BXGC0025298 6-Methoxyquinoline-4-Carboxylic Acid C11H9NO3 XXLFLUJXWKXUGS-UHFFFAOYSA-N COc1ccc2c(c1)c(ccn2)C(=O)O InChI=1S/C11H9NO3/c1-15-7-2-3-10-9(6-7)8(11(13)14)4-5-12-10/h2-6H,1H3,(H,13,14) 6-methoxyquinoline-4-carboxylic acid 203.06 345824 CHEMBL1396390 BXGC0025299 Bugbanoside D C37H54O11 OCINLUMMCFTHHP-BWMQIKCRSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@@H]([C@@H](CC(=O)[C@@H]1OC1(C)C)C)C(=O)[C@@H]2O)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,9,11-16H2,1-8H3/t17-,20+,21+,23+,24-,25+, 674.37 15894671 BXGC0025300 Heptanal C7H12O LGDCXDZIQOEXJE-UHFFFAOYSA-N [CH2-]CCCCCC#[O+] InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h1-6H2 heptylidyneoxidanium 112.09 53630757 BXGC0025301 Trigonostemine E C21H15N3O2 YDXLVLLGEJJBBH-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(nc1c1ccnc2c1cccc2)O InChI=1S/C21H15N3O2/c1-26-12-6-7-14-16-11-19(25)24-20(21(16)23-18(14)10-12)15-8-9-22-17-5-3-2-4-13(15)17/h2-11,23H,1H3,(H,24,25) 7-methoxy-1-quinolin-4-yl-2,9-dihydropyrido[3,4-b]indol-3-one 341.12 57391301 CHEMBL1957112 BXGC0025302 manool C20H34O CECREIRZLPLYDM-CLPROHDKSA-N C=CC(CC[C@H]1C(=C)CCC2[C@]1(C)CCCC2(C)C)(O)C InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17?,19?,20+/m0/s1 5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol 290.26 6432584 BXGC0025303 n.a C26H34O7 KWAUEUQHUYWWTO-QGQYOTMNSA-N O[C@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C26H34O7/c1-13(27)32-22-21(14-4-5-20(30)31-12-14)25(3)9-7-16-17(26(25)23(22)33-26)11-19(29)18-10-15(28)6-8-24(16,18)2/h4-5,12,15-19,21-23,28-29H,6-11H2,1-3H3/t15-,16+,17+,18-,19-,21-,22+,23+,24+,25+,26+/m0/s1 458.23 BXGC0025304 n.a C30H52O3 CYNMAFQVEXSZRH-CPPRKDLYSA-N OC[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)C[C@H]([C@H]([C@@H]3C)O)O)C)C)(C)C InChI=1S/C30H52O3/c1-19-24(33)20(32)16-22-26(19,4)9-8-21-27(22,5)11-12-29(7)23-17-25(2,3)10-14-30(23,18-31)15-13-28(21,29)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m0/s1 460.39 BXGC0025305 1,8-DIMETHYLTETRALINE C12H16 KVNZVXVZQFTXNA-UHFFFAOYSA-N CC1CCCc2c1c(C)ccc2 InChI=1S/C12H16/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3,5,7,10H,4,6,8H2,1-2H3 1,8-dimethyl-1,2,3,4-tetrahydronaphthalene 160.13 32970 BXGC0025306 Lobetyolinin C26H38O13 GDLSOFWVVAOUJI-FWTOVJONSA-N OCCC/C=C/C(C(C#CC#C/C=C/C)O)OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+ 2-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 558.23 5459227 BXGC0025307 TrojanosideJ C50H80O19 OMSRQZAODQUOIO-RQOMYHKRSA-N CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C)OC(=O)C InChI=1S/C50H80O19/c1-22-32(55)34(57)36(59)42(63-22)68-38-37(65-24(3)52)28(64-23(2)51)20-62-43(38)67-30-12-14-50-21-49(50)16-15-46(8)39(48(10)13-11-31(69-48)45(6,7)60)25(53)18-47(46,9)29(49)17-27(40(50)44(30,4)5)66-41-35(58)33(56)26(54)19-61-41/h22,25-43, 984.53 101129085 BXGC0025308 Xanthinosin C15H20O3 AVFIYMSJDDGDBQ-FZZIBODNSA-N CC(=O)CCC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14-/m0/s1 (3aR,7S,8aS)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one 248.14 44453629 CHEMBL257513 BXGC0025309 Torreyal C15H20O2 IZOQNJDUSBFHLG-AANLELRNSA-N O=C/C(=C/CC/C(=C/CCc1cocc1)/C)/C InChI=1S/C15H20O2/c1-13(5-3-7-14(2)11-16)6-4-8-15-9-10-17-12-15/h6-7,9-12H,3-5,8H2,1-2H3/b13-6+,14-7+ (2E,6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dienal 232.15 12444394 BXGC0025310 zeylanone C22H14O6 XVMQJJJRMHQCGD-UHFFFAOYSA-N Oc1cccc2c1C(=O)C1=C(C2=O)CC2C1(C)C(=O)c1c(C2=O)c(O)ccc1 InChI=1S/C22H14O6/c1-22-12(19(26)16-10(21(22)28)5-3-7-14(16)24)8-11-17(22)20(27)15-9(18(11)25)4-2-6-13(15)23/h2-7,12,23-24H,8H2,1H3 374.08 5276618 CHEMBL470457 BXGC0025311 Shermilamine F C24H22N4O2S FYLUWBJINWEXIB-QLKAYGNNSA-N C/C=C(/C(=NCCc1c2SCC(=Nc2c2c3c1[nH]c1ccccc1c3ccn2)O)O)\C InChI=1S/C24H22N4O2S/c1-3-13(2)24(30)26-11-9-16-20-19-15(14-6-4-5-7-17(14)27-20)8-10-25-21(19)22-23(16)31-12-18(29)28-22/h3-8,10,27H,9,11-12H2,1-2H3,(H,26,30)(H,28,29)/b13-3+ 430.15 73346122 CHEMBL2419313 BXGC0025312 n.a C21H26O8 OBLZEQONZQCOAS-IBGZPJMESA-N OCCCc1ccc(c(c1)OC)O[C@H](C(=O)c1cc(OC)c(c(c1)OC)O)CO InChI=1S/C21H26O8/c1-26-16-9-13(5-4-8-22)6-7-15(16)29-19(12-23)20(24)14-10-17(27-2)21(25)18(11-14)28-3/h6-7,9-11,19,22-23,25H,4-5,8,12H2,1-3H3/t19-/m0/s1 (2S)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-one 406.16 BXGC0025313 Cannogenol-3-O-Alpha-L-Rhamnoside C29H44O9 WPVGSIBYLZQSIK-XUAZSLIYSA-N OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1 3-[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 536.3 21123891 CHEMBL400877 BXGC0025314 Artemisic acid C15H22O2 PLQMEXSCSAIXGB-GOHLOCJQSA-N CC1=CC2C(CC1)[C@H](C)CCC2C(=C)C(=O)O InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12?,13?,14?/m1/s1 2-[(4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid 234.16 124033 BXGC0025315 n.a C21H20O12 OVSQVDMCBVZWGM-DHALZPNHSA-O [OH2+]C[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p+1/t13-,15-,17+,18-,21-/m1/s1 465.1 BXGC0025316 3,4-Dicaffeoyl-5-(3-hydroxy-3-methyl) glutaroyl quinic acid C31H32O16 BEKYZOSRHNMGCR-ALSKWLPDSA-N O=C(OC1C(OC(=O)/C=C/c2ccc(c(c2)O)O)C[C@](CC1OC(=O)CC(CC(=O)O)(O)C)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C31H32O16/c1-30(43,14-24(36)37)15-27(40)46-23-13-31(44,29(41)42)12-22(45-25(38)8-4-16-2-6-18(32)20(34)10-16)28(23)47-26(39)9-5-17-3-7-19(33)21(35)11-17/h2-11,22-23,28,32-35,43-44H,12-15H2,1H3,(H,36,37)(H,41,42)/b8-4+,9-5+/t22?,23?,28?,30?,31-/m1/ (1S)-3-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid 660.17 5316645 BXGC0025317 Akuammicine C20H22N2O2 AGZMFTKKLPHOMT-DUJTVWLASA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1/C(=C\C)/CN2CC4)cccc3 InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1 322.17 10314057 CHEMBL508955 BXGC0025318 n.a C32H56O14 JLTFWPAMFJDXAL-KYEQOSNKSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C(C)C)O)CO)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1OC(=O)C(C)C)O)CO InChI=1S/C32H56O14/c1-6-7-8-9-10-11-12-13-14-15-23(36)42-27-26(43-29(39)19(2)3)24(37)21(16-33)41-31(27)46-32(18-35)28(44-30(40)20(4)5)25(38)22(17-34)45-32/h19-22,24-28,31,33-35,37-38H,6-18H2,1-5H3/t21-,22-,24-,25-,26+,27+,28+,31-,32+/m1/s1 664.37 BXGC0025319 Heptadecatrienal C17H28O NIPNNUONNZABRE-PDBXOOCHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCC=O InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9- (8Z,11Z,14Z)-heptadeca-8,11,14-trienal 248.21 6430107 BXGC0025320 n.a C30H48O3 KXPGLTQQRPXDSS-QEFZUCKTSA-N O=C[C@@]12CCC(C[C@H]2C2=CC[C@@H]3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,18,20-24,32-33H,9-17H2,1-7H3/t20-,21+,22-,23-,24-,27-,28+,29+,30+/m0/s1 456.36 BXGC0025321 n.a C23H29NO6 DOCIQYRCMKIGGP-HMNQYEDISA-N COC(=O)c1cc2oc1C[C@@H](C(=C)C)[C@H](O)/C=C\1/[C@@H]([C@@H]([C@@H]2C(=C)C)OC1=O)N(C)C InChI=1S/C23H29NO6/c1-11(2)13-9-17-14(22(26)28-7)10-18(29-17)19(12(3)4)21-20(24(5)6)15(8-16(13)25)23(27)30-21/h8,10,13,16,19-21,25H,1,3,9H2,2,4-7H3/b15-8-/t13-,16+,19+,20-,21+/m0/s1 415.2 BXGC0025322 n.a C24H32O6 OMCHYMLRSCWZQB-XLNZFTOWSA-N CCCCO[C@@H]1OC[C@@H]([C@H]1Cc1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O InChI=1S/C24H32O6/c1-4-5-10-29-24-19(12-17-7-9-21(26)23(14-17)28-3)18(15-30-24)11-16-6-8-20(25)22(13-16)27-2/h6-9,13-14,18-19,24-26H,4-5,10-12,15H2,1-3H3/t18-,19+,24+/m0/s1 416.22 BXGC0025323 Senecionine C18H25NO5 HKODIGSRFALUTA-JTLQZVBZSA-N C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 335.17 5280906 CHEMBL362153 BXGC0025324 Dihydrodehydrodiconiferyl Alcohol Beta-D-Xylopyranoside C25H32O10 GZLTWCGHVQYMHT-AEWAWPMYSA-N OCCCc1cc2[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@@H](Oc2c(c1)OC)c1ccc(c(c1)OC)O InChI=1S/C25H32O10/c1-31-19-10-14(5-6-17(19)27)23-16(11-33-25-22(30)21(29)18(28)12-34-25)15-8-13(4-3-7-26)9-20(32-2)24(15)35-23/h5-6,8-10,16,18,21-23,25-30H,3-4,7,11-12H2,1-2H3/t16-,18+,21-,22+,23-,25+/m0/s1 (2R,3R,4S,5R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxane-3,4,5-triol 492.2 71458438 CHEMBL2152485 BXGC0025325 Methysticin C15H14O5 GTEXBOVBADJOQH-FWEMWIAWSA-N COC1=CC(=O)O[C@H](C1)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1 (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one 274.08 5281567 CHEMBL579224 BXGC0025326 n.a C22H35NO8 YLPLJXCDPFFWJQ-RNVSZQCMSA-N CCN1C[C@]2(O)C(O)CC(C34C1[C@@](O)(C[C@H]23)C1([C@@]2(C4CC(C2OC)[C@H](C1)OC)O)O)O InChI=1S/C22H35NO8/c1-4-23-9-18(26)13-8-19(27)17(23)21(13,15(25)6-14(18)24)12-5-10-11(30-2)7-20(19,28)22(12,29)16(10)31-3/h10-17,24-29H,4-9H2,1-3H3/t10?,11-,12?,13+,14?,15?,16?,17?,18+,19-,20?,21?,22-/m0/s1 441.24 5321327 BXGC0025327 n.a C54H42O36 MIHLAOGROJGNJL-WLRITZLLSA-N OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@@H]([C@H]2O)O)cc(O)c(c4O)O)O)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O InChI=1S/C54H42O36/c55-8-23-35(68)45-46(88-51(80)14-6-20(60)33(66)39(72)28(14)27-13(50(79)87-45)5-19(59)32(65)38(27)71)54(84-23)89-47(76)10-1-16(56)29(62)22(2-10)83-43-15(7-21(61)34(67)40(43)73)52(81)90-53-42(75)41(74)44-24(85-53)9-82-48(77)11-3-17(57)30( 1266.15 BXGC0025328 Thalicberine C38H42N2O5 QRERZFJPBDZLNU-UHFFFAOYSA-N COc1cc2c3cc1Cc1c4c(CCN(C4Cc4ccc(c(c4)Oc4ccc(CC2N(CC3)C)cc4)O)C)cc(c1OC)OC InChI=1S/C38H42N2O5/c1-39-14-12-25-19-27-20-30-37-26(21-36(43-4)38(30)44-5)13-15-40(2)32(37)17-24-8-11-33(41)35(18-24)45-28-9-6-23(7-10-28)16-31(39)29(25)22-34(27)42-3/h6-11,18-19,21-22,31-32,41H,12-17,20H2,1-5H3 606.31 5321904 BXGC0025329 furospongin 1 C21H30O3 SFDYMPBPKHWFDV-RHKGMESRSA-N C[C@@H](C[C@@H](C/C(=C/CCc1cocc1)/C)O)CCCc1cocc1 InChI=1S/C21H30O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18,21-22H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-,21-/m1/s1 (E,6S,8R)-1,11-bis(furan-3-yl)-4,8-dimethylundec-3-en-6-ol 330.22 12309980 BXGC0025330 curcumenol C15H22O2 ISFMXVMWEWLJGJ-NZBPQXDJSA-N CC(=C1C[C@]23O[C@]1(O)C=C([C@@H]3CC[C@@H]2C)C)C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1 234.16 167812 BXGC0025331 (-)-Desmethylsecoantofine C22H25NO3 JOMCLUGDXHCAGV-QGZVFWFLSA-N COc1cc(ccc1OC)C1=C(CN2[C@@H](C1)CCC2)c1ccc(cc1)O InChI=1S/C22H25NO3/c1-25-21-10-7-16(12-22(21)26-2)19-13-17-4-3-11-23(17)14-20(19)15-5-8-18(24)9-6-15/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m1/s1 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol 351.18 11783104 50187680 CHEMBL483227 BXGC0025332 n.a C21H22O11 ZROGCCBNZBKLEL-RUDATOFNSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18-,19+,20-,21+/m0/s1 450.12 BXGC0025333 Moscatilin C17H20O5 YTRAYUIKLRABOQ-UHFFFAOYSA-N COc1cc(CCc2cc(OC)c(c(c2)OC)O)ccc1O InChI=1S/C17H20O5/c1-20-14-8-11(6-7-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h6-10,18-19H,4-5H2,1-3H3 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol 304.13 176096 CHEMBL374047 BXGC0025334 calystegine B(2) C7H13NO4 FXFBVZOJVHCEDO-NMACYSKISA-N O[C@H]1C2CCC(N2)([C@@H]([C@@H]1O)O)O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7?/m0/s1 (2S,3R,4R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol 175.08 443000 BXGC0025335 2,6-Dimethylnaphthalene C12H12 YGYNBBAUIYTWBF-UHFFFAOYSA-N Cc1ccc2c(c1)ccc(c2)C InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3 2,6-dimethylnaphthalene 156.09 11387 50159257 CHEMBL194983 BXGC0025336 Officinoside D C27H46O11 QMZPCWAILBCLFF-JGVVKRRYSA-N OC[C@H]1O[C@@H](OC[C@@]2(C)[C@H]3[C@@H]2[C@@H]2[C@H](C)CC[C@@H]2[C@](CC3)(C)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H46O11/c1-11-5-6-13-16(11)17-14(7-8-27(13,4)38-25-23(34)20(31)18(29)12(2)36-25)26(17,3)10-35-24-22(33)21(32)19(30)15(9-28)37-24/h11-25,28-34H,5-10H2,1-4H3/t11-,12-,13+,14-,15-,16-,17-,18+,19-,20+,21+,22-,23-,24-,25+,26+,27-/m1/s1 (2S,3R,4S,5R,6R)-2-[[(1S,1aR,4R,4aS,7R,7aS,7bS)-1,4,7-trimethyl-1-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy]-6-methyloxane-3,4,5-triol 546.3 10951715 BXGC0025337 Buxifoliadine F C16H11NO4 BNTZGUBSNBFJJA-UHFFFAOYSA-N COc1cc2occc2c2c1c(=O)c1cccc(c1[nH]2)O InChI=1S/C16H11NO4/c1-20-12-7-11-8(5-6-21-11)15-13(12)16(19)9-3-2-4-10(18)14(9)17-15/h2-7,18H,1H3,(H,17,19) 10-hydroxy-5-methoxy-11H-furo[2,3-c]acridin-6-one 281.07 10564756 BXGC0025338 Fagomine C6H13NO3 YZNNBIPIQWYLDM-SRQIZXRXSA-N OC[C@H]1NCC[C@@H]([C@H]1O)O InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6+/m1/s1 (2R,3S,4S)-2-(hydroxymethyl)piperidine-3,4-diol 147.09 10678391 50379060 CHEMBL505237 BXGC0025339 D-Malic acid dibutyl ester C12H22O5 PDSCSYLDRHAHOX-SNVBAGLBSA-N CCCCOC(=O)C[C@H](C(=O)OCCCC)O InChI=1S/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3/t10-/m1/s1 dibutyl (2R)-2-hydroxybutanedioate 246.15 10467092 BXGC0025340 Cucurbitoside D C25H30O13 WIMAHNFFARKNJF-KXQNOTADSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1ccc(cc1)O InChI=1S/C25H30O13/c26-9-13-1-7-16(8-2-13)36-23-20(19(30)18(29)17(10-27)37-23)38-24-21(31)25(33,12-35-24)11-34-22(32)14-3-5-15(28)6-4-14/h1-8,17-21,23-24,26-31,33H,9-12H2/t17-,18-,19+,20-,21+,23-,24+,25-/m1/s1 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate 538.17 11156927 BXGC0025341 Kusulactone C25H34O9 LTHDJUORLSBEHK-IRENTCTESA-N COC1=CC(C)C2[C@@](C1=O)(C)C1C(O)[C@@H](OC(=O)C)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)OC(=O)C InChI=1S/C25H34O9/c1-11-8-15(31-7)21(30)23(4)14(11)9-17-24(5)16(10-18(28)33-17)25(6,34-13(3)27)22(32-12(2)26)19(29)20(23)24/h8,11,14,16-17,19-20,22,29H,9-10H2,1-7H3/t11?,14?,16-,17-,19?,20?,22-,23+,24-,25+/m1/s1 478.22 5318905 BXGC0025342 Mexicanin I C15H18O4 ZVLOPMNVFLSSAA-UEIZXJDVSA-N C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13-,15+/m1/s1 (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione 262.12 93016 50433458 CHEMBL486996 BXGC0025343 4-Hydroxyphenyl-beta-gentiobioside C18H26O12 OGLZRXDYSXDVNG-NNUBVHJDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H26O12/c19-5-9-11(21)13(23)15(25)17(29-9)27-6-10-12(22)14(24)16(26)18(30-10)28-8-3-1-7(20)2-4-8/h1-4,9-26H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol 434.14 11968602 BXGC0025344 Abieta-8,11,13-triene-14,19-diol C20H30O2 ZGQGBEGMJCXLOB-DFQSSKMNSA-N OC[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1O)C(C)C)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(18(14)22)7-9-17-19(3,12-21)10-5-11-20(16,17)4/h6,8,13,17,21-22H,5,7,9-12H2,1-4H3/t17-,19+,20+/m0/s1 (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-1-ol 302.22 102194912 BXGC0025345 n.a C31H30O10 BVZSIGHKILNIEG-ZQVLYORCSA-N COC(=O)[C@H]1C=CC=C2[C@H]1C(=C[C@H]1[C@@H]2O[C@@H]2[C@]3(C1=COC3)Oc1c2cc(O)c2c1C(C)(C)CC(=O)[C@@H]2C(=O)OC)O InChI=1S/C31H30O10/c1-30(2)10-20(34)23(29(36)38-4)22-19(33)9-16-26(24(22)30)41-31-12-39-11-17(31)15-8-18(32)21-13(25(15)40-27(16)31)6-5-7-14(21)28(35)37-3/h5-9,11,14-15,21,23,25,27,32-33H,10,12H2,1-4H3/t14-,15+,21+,23-,25+,27-,31-/m0/s1 562.18 BXGC0025346 Pluviatilol C20H20O6 VBIRCRCPHNUJAS-FQZPYLGXSA-N COc1cc(ccc1O)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m1/s1 4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol 356.13 70695727 50379793 CHEMBL2011539 BXGC0025347 (Z)-1-(2,6-dihydroxy-4-methoxy-phenyl)oct-5-en-1-one C15H20O4 ZZIKFTFHMPJATM-PLNGDYQASA-N CC/C=C\CCCC(=O)c1c(O)cc(cc1O)OC InChI=1S/C15H20O4/c1-3-4-5-6-7-8-12(16)15-13(17)9-11(19-2)10-14(15)18/h4-5,9-10,17-18H,3,6-8H2,1-2H3/b5-4- (Z)-1-(2,6-dihydroxy-4-methoxyphenyl)oct-5-en-1-one 264.14 11957912 BXGC0025348 alpha-Hydrojuglone 4-glucoside C16H18O8 LASMTIIWUCJLEH-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2ccc(c3c2c(O)ccc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-4-8(18)7-2-1-3-9(19)12(7)10/h1-5,11,13-22H,6H2/t11-,13-,14+,15-,16-/m1/s1 (2S,3R,4S,5S,6R)-2-(4,8-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol 338.1 477404 BXGC0025349 gibberodione C15H24O2 PDXOECHKUSAMHE-FZMZJTMJSA-N CC(=O)CC[C@H]1[C@@H](C)CCC(=CC1=O)C(C)C InChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(15(17)9-13)8-6-12(4)16/h9-11,14H,5-8H2,1-4H3/t11-,14-/m0/s1 (6S,7S)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylcyclohept-2-en-1-one 236.18 11586727 CHEMBL486794 BXGC0025350 Dichrostachine E C36H40O10 IFXOMNGVRBQEDH-SYSMSXLOSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C36H40O10/c1-17-7-8-20-32(42)27(45-5)16-29(41)36(20,30-15-25(40)31-24(39)11-19(37)12-26(31)46-30)21(17)13-22-18(2)23(38)14-28-34(22,3)9-6-10-35(28,4)33(43)44/h7,11-12,15-16,20-23,28,37-39H,2,6,8-10,13-14H2,1,3-5H3,(H,43,44)/t20-,21+,22-,23-,28+,3 (1R,4aR,5R,7S,8aR)-5-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 632.26 44557152 CHEMBL1077608 BXGC0025351 Chaplupyrrolidone A C13H13NO3 PXEVZSYBBRKIJW-LBPRGKRZSA-N O=C(N1[C@@H](O)C=CC1=O)CCc1ccccc1 InChI=1S/C13H13NO3/c15-11(14-12(16)8-9-13(14)17)7-6-10-4-2-1-3-5-10/h1-5,8-9,12,16H,6-7H2/t12-/m0/s1 (2S)-2-hydroxy-1-(3-phenylpropanoyl)-2H-pyrrol-5-one 231.09 102442767 CHEMBL4103076 BXGC0025352 Lucidin omega-methyl ether C16H12O5 OBAYLECORSQIQW-UHFFFAOYSA-N COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C16H12O5/c1-21-7-11-12(17)6-10-13(16(11)20)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,17,20H,7H2,1H3 1,3-dihydroxy-2-(methoxymethyl)anthracene-9,10-dione 284.07 149782 CHEMBL485454 BXGC0025353 (7's,8's)-Bilagrewin C21H22O8 NEVUVMGBMOQVHU-BJUCQYRTSA-N O=C/C=C/c1cc2O[C@H]([C@@H](Oc2c(c1)OC)CO)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H22O8/c1-25-14-9-13(10-15(26-2)19(14)24)20-18(11-23)29-21-16(27-3)7-12(5-4-6-22)8-17(21)28-20/h4-10,18,20,23-24H,11H2,1-3H3/b5-4+/t18-,20-/m0/s1 (E)-3-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enal 402.13 11567569 CHEMBL274512 BXGC0025354 Jasonone C12H20O2 YUNOIGISYJWSIL-QTKMDUPCSA-N O=C1CC[C@]2([C@H]([C@@H](C1)C)CC[C@@H]2O)C InChI=1S/C12H20O2/c1-8-7-9(13)5-6-12(2)10(8)3-4-11(12)14/h8,10-11,14H,3-7H2,1-2H3/t8-,10+,11+,12+/m1/s1 (1S,3aS,4R,8aS)-1-hydroxy-4,8a-dimethyl-1,2,3,3a,4,5,7,8-octahydroazulen-6-one 196.15 10943421 BXGC0025355 n.a C58H111NO16 XEFZGGKQAPXOQL-KUZTYVRNSA-N CCCCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@@H](N=C([C@@H](CCCCCCCCCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C58H111NO16/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(62)47(65)39-46(64)43(59-56(71)45(63)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2)42-72-57-54(70)52(68)55(49(41-61)74-57)75-58-53(69)51(67)50(66)48(40-60)73-58/h31,33,43-5 1077.79 BXGC0025356 6beta,7beta-epoxy-8-epi-splendoside C17H24O12 ZHTGZWDWDCHEOX-HWCJXECGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@](O)(CO)[C@@H]2[C@H]3O2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O12/c1-25-14(23)5-3-26-15(8-7(5)12-13(28-12)17(8,24)4-19)29-16-11(22)10(21)9(20)6(2-18)27-16/h3,6-13,15-16,18-22,24H,2,4H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13+,15+,16+,17-/m1/s1 methyl (1aS,1bS,5S,5aS,6S,6aS)-6-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-2-carboxylate 420.13 11166049 CHEMBL514583 BXGC0025357 22alpha-hydroxy-3-oxoolean-12-en-29-oic acid C30H46O4 RUJQEBHXYLCSKV-TYNJRVMBSA-N O[C@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,23-,26-,27+,28-,29+,30+/m0/s1 (2S,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 470.34 44559661 50242241 CHEMBL457951 BXGC0025358 Abietal C20H30O HOFSYSONRIGEAC-LWYYNNOASA-N O=C[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbaldehyde 286.23 443479 CHEMBL563793 BXGC0025359 hexacosanoic acid C26H52O2 XMHIUKTWLZUKEX-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)/p-1 hexacosanoate 395.39 5461023 BXGC0025360 glybomine B C19H21NO2 IYAPESHZKSLHCA-UHFFFAOYSA-N COc1ccc2c(c1CC=C(C)C)c1cc(C)c(cc1[nH]2)O InChI=1S/C19H21NO2/c1-11(2)5-6-13-18(22-4)8-7-15-19(13)14-9-12(3)17(21)10-16(14)20-15/h5,7-10,20-21H,6H2,1-4H3 6-methoxy-3-methyl-5-(3-methylbut-2-enyl)-9H-carbazol-2-ol 295.16 11208660 CHEMBL459130 BXGC0025361 pentonic acid C5H10O6 QXKAIJAYHKCRRA-UHFFFAOYSA-N OCC(C(C(C(=O)O)O)O)O InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11) 2,3,4,5-tetrahydroxypentanoic acid 166.05 10264 BXGC0025362 Peperomin E C22H20O8 HSEIBOLBSKVJFP-CQSZACIVSA-N COc1cc(cc2c1OCO2)C([C@@H]1COC(=O)C1=C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H20O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,14,19H,1,8-10H2,2-3H3/t14-/m1/s1 (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one 412.12 10476763 CHEMBL521941 BXGC0025363 Maoyecrystal D C20H28O7 VXUVMWLQDKLAFV-YRJJVJJZSA-N OC[C@@H]1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O InChI=1S/C20H28O7/c1-18(2)4-3-12-20(8-26-16(24)14(18)20)13-11(22)5-9-6-19(13,17(25)27-12)15(23)10(9)7-21/h9-14,16,21-22,24H,3-8H2,1-2H3/t9-,10-,11+,12+,13-,14-,16-,19+,20+/m1/s1 380.18 46883375 CHEMBL1079530 BXGC0025364 Neonuezhenide C31H42O18 IQOYABZSYGZAAQ-XHQMDLIKSA-N OC[C@H]1OC(O[C@@H]2OC=C([C@H](/C/2=C/C)CC(=O)OCC2O[C@H](OCCc3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3-/t15-,19+,20?,22+,23- methyl (4S,5Z,6S)-4-[2-[[(3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 702.24 6476723 BXGC0025365 OBACUNOIC ACID C26H32O8 GUIYORVNNIUEBH-SXMAHZFBSA-N OC(=O)/C=C\[C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1ccoc1)C)C)C(O)(C)C InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7-/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 472.21 44144270 CHEMBL1865426 BXGC0025366 ethyl 5-O-caffeoyl-4-O-sinapoylquinate C29H32O13 WTUPZYOQFGPHOS-QIOUUQIKSA-N CCOC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H](C1)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C29H32O13/c1-4-40-28(36)29(37)14-20(32)27(23(15-29)41-24(33)9-6-16-5-8-18(30)19(31)11-16)42-25(34)10-7-17-12-21(38-2)26(35)22(13-17)39-3/h5-13,20,23,27,30-32,35,37H,4,14-15H2,1-3H3/b9-6+,10-7+/t20-,23-,27-,29+/m1/s1 ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate 588.18 11512664 CHEMBL448070 BXGC0025367 Neoliquiritin C21H22O9 HJBUYKZTEBZNSH-BDHDDQLPSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC(CC3=O)c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15?,17-,18-,19-,20-,21-/m1/s1 2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 418.13 22524411 BXGC0025368 2'-hydroxyflavone C15H10O3 ZZLQHXCRRMUGQJ-UHFFFAOYSA-N Oc1ccccc1c1cc(=O)c2c(o1)cccc2 InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H 2-(2-hydroxyphenyl)chromen-4-one 238.06 161860 150758 CHEMBL144278 BXGC0025369 Alnincanone C31H52O2 LHPJBVHIHBSBRD-JQYZYYRZSA-N CC([C@@]1(C)CC[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C31H52O2/c1-20(2)30(8)18-19-31(9,33-30)22-12-16-28(6)21(22)10-11-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24H,10-19H2,1-9H3/t21-,22+,23+,24-,27+,28-,29-,30-,31+/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 456.4 12305742 BXGC0025370 Gypenoside VN5 C47H80O18 MTNSNHZFEXOODW-VMUSXEIBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(O)CC[C@H]([C@@H]2O)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O18/c1-20-30(51)32(53)34(55)39(61-20)65-37-36(64-40-35(56)33(54)31(52)25(18-48)62-40)24(50)19-60-41(37)63-28-12-13-44(6)26(42(28,2)3)11-15-45(7)27(44)17-23(49)29-21(9-14-46(29,45)8)47(59)16-10-22(38(47)57)43(4,5)58/h20-41,48-59H,9-19H2,1-8H (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1S,2S,3R)-1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5- 932.53 46850204 BXGC0025371 n.a C21H25N7O7 MPJKWIXIYCLVCU-KBPBESRZSA-N O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](CC(=O)O)CCC(=O)O)CNc2c1c(O)nc(=N)[nH]2 InChI=1S/C21H25N7O7/c22-21-26-18-17(20(35)27-21)28(10-29)14(9-24-18)8-23-12-3-1-11(2-4-12)19(34)25-13(7-16(32)33)5-6-15(30)31/h1-4,10,13-14,23H,5-9H2,(H,25,34)(H,30,31)(H,32,33)(H4,22,24,26,27,35)/t13-,14-/m0/s1 487.18 BXGC0025372 caseamemebrol B C29H42O9 FVXRSGIAXHNGNZ-DHKDGQATSA-N C=CC(=C)[C@H](C[C@@]1(C)[C@@H](C)C[C@H]([C@]23[C@@H]1C[C@@H](OC(=O)C(CC)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O)O InChI=1S/C29H42O9/c1-9-15(3)22(32)14-28(8)17(5)11-24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)12-20(13-23(28)29)37-25(34)16(4)10-2/h9,12,16-17,20,22-24,26-27,32-33H,1,3,10-11,13-14H2,2,4-8H3/t16?,17-,20-,22-,23+,24+,26+,27-,28-,29-/m0/s1 [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7-[(2S)-2-hydroxy-3-methylidenepent-4-enyl]-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate 534.28 11284033 BXGC0025373 n.a C41H72O11 LNQBFWFTKHLZRK-AGRONUBYSA-N CCOC(=O)/C=C/C(=C/C[C@@H](C[C@@H]1C=CC[C@H](O1)C[C@@H]([C@H]([C@H](C[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@H](CC[C@H]1C[C@H](OC)C[C@@H](O1)C)C)O)C)O)C)O)O)C)OC)O)/C InChI=1S/C41H72O11/c1-10-50-39(45)19-15-25(2)14-17-31(42)21-32-12-11-13-33(52-32)23-38(49-9)28(5)36(43)24-37(44)29(6)41(47)30(7)40(46)26(3)16-18-34-22-35(48-8)20-27(4)51-34/h11-12,14-15,19,26-38,40-44,46-47H,10,13,16-18,20-24H2,1-9H3/b19-15+,25-14+/t26-,2 740.51 BXGC0025374 n.a C17H22O5 RYGKALGARMELFA-KDHUCADRSA-N O=CC1=C[C@@H](OC(=O)/C=C(/COC(=O)C)\C)C(=CC1(C)C)C InChI=1S/C17H22O5/c1-11(10-21-13(3)19)6-16(20)22-15-7-14(9-18)17(4,5)8-12(15)2/h6-9,15H,10H2,1-5H3/b11-6+/t15-/m1/s1 306.15 BXGC0025375 n.a C21H30O5 HSXROUAAHWNUBX-AMKDCIQSSA-N C=CC/C=C\C/C=C\CCCCCCCC(=O)[C@@]1(O)OC(=O)C=C1OC InChI=1S/C21H30O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21(24)19(25-2)17-20(23)26-21/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-/t21-/m1/s1 362.21 BXGC0025376 (15S)-15alpha-(Isovaleryloxy)kaur-16-en-18-oic acid C25H38O4 SEKFYFYIVMYTLS-IWLKZTELSA-N CC(CC(=O)O[C@H]1C(=C)[C@H]2C[C@]31CC[C@H]1[C@@]([C@@H]3CC2)(C)CCC[C@@]1(C)C(=O)O)C InChI=1S/C25H38O4/c1-15(2)13-20(26)29-21-16(3)17-7-8-19-23(4)10-6-11-24(5,22(27)28)18(23)9-12-25(19,21)14-17/h15,17-19,21H,3,6-14H2,1-2,4-5H3,(H,27,28)/t17-,18+,19+,21+,23-,24-,25-/m1/s1 402.28 101618868 BXGC0025377 n.a C19H26O7 JXEGMONJOSAULB-HTFPEHADSA-N CC(=O)O[C@@H]1[C@H]2[C@H](C[C@H]([C@H]3[C@@]1(C)[C@H](O)C[C@@H]3OC(=O)C)C)OC(=O)C2=C InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14-,15-,16-,17-,19-/m1/s1 366.17 BXGC0025378 diplotrin A C19H18O8 SLQULBLJRHRPIS-UHFFFAOYSA-N COc1cc(O)c(cc1O)c1oc2c(OC)c(OC)ccc2c(=O)c1OC InChI=1S/C19H18O8/c1-23-13-6-5-9-15(22)19(26-4)17(27-16(9)18(13)25-3)10-7-12(21)14(24-2)8-11(10)20/h5-8,20-21H,1-4H3 2-(2,5-dihydroxy-4-methoxyphenyl)-3,7,8-trimethoxychromen-4-one 374.1 54672084 CHEMBL1910867 BXGC0025379 (2S)-3',4',5,7-Tetrahydroxy-8-prenylflavanone C20H20O6 XJUDJFVOICLOMY-SFHVURJKSA-N CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)O)O)O)C InChI=1S/C20H20O6/c1-10(2)3-5-12-14(22)8-16(24)19-17(25)9-18(26-20(12)19)11-4-6-13(21)15(23)7-11/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 356.13 13845973 BXGC0025380 adlumidiceine C21H21NO7 ZWRGIDKDYJXLHP-UHFFFAOYSA-N CN(CCc1cc2OCOc2cc1CC(=O)c1ccc2c(c1C(=O)O)OCO2)C InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25) 399.13 12866383 BXGC0025381 n.a C35H60O7 CPVAKQVYNLPUBL-IPTQZSAISA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O7/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-29-26(13-15-35(24,25)6)34(5)14-12-23(16-22(34)17-27(29)37)41-33-32(40)31(39)30(38)28(18-36)42-33/h17,19-21,23-33,36-40H,7-16,18H2,1-6H3/t20-,21-,23+,24-,25+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35-/m1/s 592.43 BXGC0025382 Heptaminol C8H19NO LREQLEBVOXIEOM-UHFFFAOYSA-N CC(CCCC(O)(C)C)N InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3 6-amino-2-methylheptan-2-ol 145.15 3590 50101812 CHEMBL2111076 BXGC0025383 n.a C12H16O3 UQCZHQXVWIAYFM-LBPRGKRZSA-N O[C@H](CC(=O)C)CCc1ccc(cc1)O InChI=1S/C12H16O3/c1-9(13)8-12(15)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,12,14-15H,4,7-8H2,1H3/t12-/m0/s1 208.11 BXGC0025384 1-Hydroxyrutaecarpine C18H13N3O2 IBBYAIMGJMOBLQ-UHFFFAOYSA-N Oc1cccc2c1nc1c3[nH]c4c(c3CCn1c2=O)cccc4 InChI=1S/C18H13N3O2/c22-14-7-3-5-12-15(14)20-17-16-11(8-9-21(17)18(12)23)10-4-1-2-6-13(10)19-16/h1-7,19,22H,8-9H2 303.1 10447696 BXGC0025385 8-Geranyloxy-5-Methoxypsoralen C22H24O5 CTPXXQMJFXTTQZ-XNTDXEJSSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OC/C=C(/CCC=C(C)C)\C InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-26-22-20-17(11-13-25-20)19(24-4)16-8-9-18(23)27-21(16)22/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+ 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxyfuro[3,2-g]chromen-7-one 368.16 6442182 50361391 CHEMBL1934197 BXGC0025386 Gitoxin C41H64O14 LKRDZKPBAOKJBT-CNPIRKNPSA-N O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tet 780.43 91540 CHEMBL109317 BXGC0025387 6-Acetonyldihydrochelerythrine C24H23NO5 VGTQLFWIJIABSU-SFHVURJKSA-N COc1c(OC)ccc2c1[C@H](CC(=O)C)N(C)c1c2ccc2c1cc1OCOc1c2 InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3/t18-/m0/s1 1-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]propan-2-one 405.16 185516 CHEMBL250267 BXGC0025388 6beta-Hydroxy-3-oxolupa-20(29)-ene-28-oic acid C30H46O4 FIADIPXEFYWJQV-ZZZYEPHESA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C(=O)O InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h18-21,23-24,31H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21+,23+,24-,27+,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 470.34 11547321 BXGC0025389 11-Hydroxysaikosaponin f C48H80O18 SDXXOZBRDPPCPQ-QDNMDJFLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4[C@H](O)C=C4[C@@]3(C)C[C@@H]([C@@]3([C@H]4CC(C)(C)CC3)CO)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H80O18/c1-21-30(53)32(55)36(59)41(62-21)66-38-26(19-61-40-35(58)33(56)31(54)25(18-49)63-40)64-42(37(60)34(38)57)65-29-10-11-45(6)27(44(29,4)5)9-12-46(7)39(45)24(51)15-22-23-16-43(2,3)13-14-48(23,20-50)28(52)17-47(22,46)8/h15,21,23-42,49-60H,9- (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4, 944.53 101691098 BXGC0025390 16beta-Hydroxy-3,4-secolupane-20(29)-ene-3-oic acid C30H50O3 XBUQFYUMLKNVRE-YYROTYDYSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)C[C@@H]([C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C)O)C)C(C)C InChI=1S/C30H50O3/c1-18(2)20-11-14-28(6)24(31)17-30(8)22(26(20)28)9-10-23-27(5,15-13-25(32)33)21(19(3)4)12-16-29(23,30)7/h19-24,26,31H,1,9-17H2,2-8H3,(H,32,33)/t20-,21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 3-[(3S,4S,5R,8R,9R,10R,12S,13S,14R,15R)-12-hydroxy-4,9,10,13-tetramethyl-3-propan-2-yl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid 458.38 44179021 BXGC0025391 Licoricesaponin K2 C42H62O16 IPBGQSWRSQPGCF-LIOOBZAHSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC2=C3[C@](CC[C@@]12C)(C)CC[C@](C3)(C)C(=O)O)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H, (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-c 822.4 101589724 BXGC0025392 n.a C19H28O3S UJGGTPOZNYWRBS-SYDGSADOSA-N SC/C=C\C(=O)O[C@@H]1C[C@H](C)[C@@]2([C@H](C1)CC(=O)C(=C(C)C)C2)C InChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-5-7-23/h5-6,13-15,23H,7-11H2,1-4H3/b6-5-/t13-,14+,15+,19+/m0/s1 336.18 BXGC0025393 n.a C15H21BrO NDQADFJKKHDIGT-DMIHGHCOSA-N C#C/C=C\C[C@@H]1CCCC=C[C@@H]([C@@H](O1)CC)Br InChI=1S/C15H21BrO/c1-3-5-7-10-13-11-8-6-9-12-14(16)15(4-2)17-13/h1,5,7,9,12-15H,4,6,8,10-11H2,2H3/b7-5-,12-9?/t13-,14+,15+/m1/s1 296.08 BXGC0025394 Scoulerine C19H21NO4 KNWVMRVOBAFFMH-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 (13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol 327.15 439654 SLX 83974 CHEMBL1235966 BXGC0025395 n.a C60H96O28 MVOFKYCQJKTMLF-BENXLUOASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]( InChI=1S/C60H96O28/c1-23-32(63)35(66)41(72)50(80-23)85-45-27(21-62)82-49(44(75)40(45)71)79-22-28-34(65)37(68)43(74)52(83-28)88-54(78)60-17-15-55(2,3)19-25(60)24-9-10-30-57(6)13-12-31(56(4,5)29(57)11-14-59(30,8)58(24,7)16-18-60)84-53-47(39(70)38(69)46(86-5 1264.61 BXGC0025396 n.a C31H52O2 ONNNLYSDSXGHFE-CUIMAKJMSA-N OC[C@H](C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H52O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-26,32-33H,1,8-19H2,2-7H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 456.4 BXGC0025397 4-Flavanol C15H14O2 YTMFRMLVZQOBDR-UHFFFAOYSA-N OC1CC(Oc2c1cccc2)c1ccccc1 InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2 2-phenyl-3,4-dihydro-2H-chromen-4-ol 226.1 253959 BXGC0025398 (8S,9Z)-8-Hydroxy-1-methoxy-9-heptadecene-4,6-diyne-3-one C18H26O3 FJWBUWYAOLZOKU-GKUQOKNUSA-N CCCCCCC/C=C\[C@@H](C#CC#CC(=O)CCOC)O InChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-12-17(19)13-10-11-14-18(20)15-16-21-2/h9,12,17,19H,3-8,15-16H2,1-2H3/b12-9-/t17-/m0/s1 (Z,8S)-8-hydroxy-1-methoxyheptadec-9-en-4,6-diyn-3-one 290.19 44575261 50259759 CHEMBL479891 BXGC0025399 Clausine Q C14H11NO3 XFUKQXWOHFZSSM-UHFFFAOYSA-N COc1cc(C=O)cc2c1[nH]c1c2ccc(c1)O InChI=1S/C14H11NO3/c1-18-13-5-8(7-16)4-11-10-3-2-9(17)6-12(10)15-14(11)13/h2-7,15,17H,1H3 7-hydroxy-1-methoxy-9H-carbazole-3-carbaldehyde 241.07 15550282 BXGC0025400 Garbanzol C15H12O5 VRTGGIJPIYOHGT-LSDHHAIUSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1 (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 272.07 442410 CHEMBL254051 BXGC0025401 indioside I C45H74O16 KFYOFJUUTSALEH-JLTVVCKYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h19-42,46-53H,7-18H2,1-6H3/t19-,20 870.5 21607803 CHEMBL2036076 BXGC0025402 n.a C20H28O9 LPOJQTWOQFLBSI-JVDXBALSSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]1([C@@H]2[C@@H](O)[C@@H]([C@@]3(C)O)O)C)O)O)C)O InChI=1S/C20H28O9/c1-7-5-9(21)13(23)17(2)8(7)6-10-18(3)12(17)11(22)14(24)19(4,27)20(18,28)15(25)16(26)29-10/h5,8,10-15,22-25,27-28H,6H2,1-4H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20-/m0/s1 412.17 BXGC0025403 n.a C35H30O22 KNGUIYKUPNUFQT-OKYOISAZSA-N CO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C35H30O22/c1-52-35-30(57-34(51)14-8-21(42)27(47)22(43)9-14)29(56-33(50)13-6-19(40)26(46)20(41)7-13)28(55-32(49)12-4-17(38)25(45)18(39)5-12)23(54-35)10-53-31(48)11-2-15(36)24(44)16(37)3-11/h2-9,23,28-30,35-47H,10H2,1H3/t23-,28+,29-,30-,35-/m1/s1 802.12 BXGC0025404 Mephenesin C10H14O3 JWDYCNIAQWPBHD-UHFFFAOYSA-N OCC(COc1ccccc1C)O InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3 3-(2-methylphenoxy)propane-1,2-diol 182.09 4059 CHEMBL229128 BXGC0025405 pergillin C15H16O4 MKXDAWJZYZIEIP-OAHLLOKOSA-N CC(=C1Oc2c(C1=O)ccc1c2CO[C@@](C1)(C)O)C InChI=1S/C15H16O4/c1-8(2)13-12(16)10-5-4-9-6-15(3,17)18-7-11(9)14(10)19-13/h4-5,17H,6-7H2,1-3H3/t15-/m1/s1 (7R)-7-hydroxy-7-methyl-2-propan-2-ylidene-6,9-dihydrofuro[3,2-h]isochromen-3-one 260.1 156523 BXGC0025406 Ethyl 2-Oxo-1H-Quinoline-4-Carboxylate C12H11NO3 WTHATVQLTWYSCI-UHFFFAOYSA-N CCOC(=O)c1cc(O)nc2c1cccc2 InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-11(14)13-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H,13,14) ethyl 2-oxo-1H-quinoline-4-carboxylate 217.07 160782 CHEMBL1561047 BXGC0025407 n.a C10H10O3 CRRZPEMJSQSTDV-JGAIRUGNSA-N CC[C@H](C#CC#C/C=C\C(=O)O)O InChI=1S/C10H10O3/c1-2-9(11)7-5-3-4-6-8-10(12)13/h6,8-9,11H,2H2,1H3,(H,12,13)/b8-6-/t9-/m1/s1 178.06 BXGC0025408 bruceantinol C30H38O13 SREUSBYRKOPNJK-AJPRWBMOSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1 606.23 5281305 BXGC0025409 Corymbulosin B C34H52O8 DLGWDWAHHHQPPW-UHFFFAOYSA-N CCCCCCCCCC(=O)OC1CC(C)C(C2C31C(OC(=O)C)OC(C3=CC(C2)O)OC(=O)C)(C)CCC(=C)C=C InChI=1S/C34H52O8/c1-8-10-11-12-13-14-15-16-30(38)41-29-19-23(4)33(7,18-17-22(3)9-2)28-21-26(37)20-27-31(39-24(5)35)42-32(34(27,28)29)40-25(6)36/h9,20,23,26,28-29,31-32,37H,2-3,8,10-19,21H2,1,4-7H3 [1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] decanoate 588.37 2865 BXGC0025410 n.a C27H46N2O2 ZPTJKUUQUDRHTL-URCRZPMWSA-N N[C@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@]2([C@H]1CC1C2[C@H](C)C2[C@@](O1)(O)C[C@H](CN2)C)C)C InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19?,20?,21+,22?,23?,24?,25+,26+,27-/m1/s1 430.36 9932453 BXGC0025411 Senkyunolide P C24H30O4 YTEUTQUNVHWZOR-WSVATBPTSA-N CCCCC1OC(=O)C2=CC3CCC12C1C3CCC2=C1C(=O)O/C/2=C\CCC InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7,13-15,19,21H,3-6,8-12H2,1-2H3/b18-7- 382.21 91731751 BXGC0025412 n.a C28H27N7O3 SWFJWDDITOQTPJ-OXROKGFYSA-N N=C1N(C)C(=O)[C@]2(N1C)Cc1c3ccccc3[nH]c1[C@@]1([C@H]2c2c[nH]c3c2cccc3)N(C)C(=O)N(C1=O)C InChI=1S/C28H27N7O3/c1-32-23(36)27(34(3)25(32)29)13-17-15-9-6-8-12-20(15)31-22(17)28(24(37)33(2)26(38)35(28)4)21(27)18-14-30-19-11-7-5-10-16(18)19/h5-12,14,21,29-31H,13H2,1-4H3/b29-25+/t21-,27-,28+/m0/s1 509.22 BXGC0025413 Shinjudilactone C20H24O7 XCAPDGKSNAMUQC-XRFSQBOSSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@]3(O)C(=O)OC4)C)O)C InChI=1S/C20H24O7/c1-8-4-12(21)15(23)18(3)10(8)5-13-19-7-26-17(24)20(25,16(18)19)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-16,23,25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,18-,19-,20-/m1/s1 376.15 10317384 CHEMBL164428 BXGC0025414 n.a C16H14O5 CESWUYPTJUTSCP-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)c1c2cc(OC)c(c1)OC InChI=1S/C16H14O5/c1-18-9-4-5-10-11-7-14(19-2)15(20-3)8-12(11)16(17)21-13(10)6-9/h4-8H,1-3H3 286.08 BXGC0025415 Laurycolactone A C18H22O5 WDYBZQLVYRBSPT-ZICNYRAQSA-N CC1=CC(=O)[C@]2([C@H]1CC(=O)[C@@]1([C@@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C InChI=1S/C18H22O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h5,8-9,12-15,21H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,17-,18+/m1/s1 318.15 46878902 CHEMBL1081422 BXGC0025416 Malonganenone B C27H42N4O3 BRGBNADJYSOXIE-FGVXUPOYSA-N O=CN(c1ncn(c1C(=NC)O)C/C=C(/CC/C=C(/CCC/C(=C\C(=O)CC(C)C)/C)\C)\C)C InChI=1S/C27H42N4O3/c1-20(2)16-24(33)17-23(5)13-9-11-21(3)10-8-12-22(4)14-15-31-18-29-26(30(7)19-32)25(31)27(34)28-6/h10,14,17-20H,8-9,11-13,15-16H2,1-7H3,(H,28,34)/b21-10+,22-14+,23-17- 5-[formyl(methyl)amino]-N-methyl-3-[(2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl]imidazole-4-carboxamide 470.33 11554602 BXGC0025417 Rhynchophylline N-oxide C22H28N2O5 UQZWROIYWUBTCH-YGMNELGESA-N CO/C=C(\C1CC2N(=O)(C[C@@H]1CC)CCC12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H28N2O5/c1-4-14-12-24(27)10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-28-2)20(25)29-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15?,19?,22?,24?/m0/s1 methyl (E)-2-[(6'R)-6'-ethyl-4'-oxido-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizin-4-ium]-7'-yl]-3-methoxyprop-2-enoate 400.2 5319410 BXGC0025418 n.a C10H18O9 LGQKSQQRKHFMLI-FAVVPCEOSA-N O[C@H]1CO[C@H]([C@H]([C@@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4+,5+,6+,7+,8-,9+,10-/m0/s1 282.1 BXGC0025419 n.a C8H8N2O3 XJXIUQPPOIKELA-UHFFFAOYSA-N O=C1C=C(N)C(=O)C(=C1N)C(=O)C InChI=1S/C8H8N2O3/c1-3(11)6-7(10)5(12)2-4(9)8(6)13/h2H,9-10H2,1H3 3-acetyl-2,5-diaminocyclohexa-2,5-diene-1,4-dione 180.05 BXGC0025420 Jionoside B1 C37H50O20 FXFHFOSEURHWMO-AQHLZYGVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)OC)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+ [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en 814.29 5281782 BXGC0025421 Cyclo(alanylvalyl) C8H14N2O2 ORLDMMKUTCCBSM-WDSKDSINSA-N C[C@@H]1N=C(O)[C@@H](N=C1O)C(C)C InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)/t5-,6-/m0/s1 (3S,6S)-3-methyl-6-propan-2-ylpiperazine-2,5-dione 170.11 13783106 BXGC0025422 n.a C30H44O4 WHXSEQZSHBSMSL-XENLZXDWSA-N O=CC1=CC([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@H](O)C(C)(C)CC1)C(=O)O)(C)C InChI=1S/C30H44O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)19(22(30)23(25)32)8-9-21-28(27,6)11-10-20-26(3,4)16-18(17-31)29(20,21)7/h8,16-17,20-23,32H,9-15H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27+,28+,29-,30-/m0/s1 (3aS,5aR,5bS,7aR,11S,11aS,13aS,13bS)-1-formyl-11-hydroxy-3,3,5a,5b,10,10,13b-heptamethyl-4,5,6,7,8,9,11,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid 468.32 76321490 50447861 CHEMBL3114759 BXGC0025423 Agrimoniin C82H54O52 BZAFROBDXRJYTQ-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)OC1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC2C2C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O)O)OC1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC2C2C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O) InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124 1870.16 16129732 BXGC0025424 methyl protodioscin C52H86O22 HSSJYSJXBOCKQM-PSAGPQRNSA-N OCC1OC(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)C(O4)(OC)CC[C@H](COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)6 1062.56 6712585 CHEMBL1993106 BXGC0025425 Alpha-Cadinol C15H26O LHYHMMRYTDARSZ-BYNSBNAKSA-N CC1=C[C@@H]2[C@@H](CC1)[C@](C)(O)CC[C@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1 (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 10398656 CHEMBL486795 BXGC0025426 sauriol B C21H28O6 OAHJZEWASFRGKJ-CHWSQXEVSA-N COc1cc(C[C@H]([C@@H](Cc2cc(OC)c(c(c2)OC)O)C)C)cc(c1O)O InChI=1S/C21H28O6/c1-12(6-14-8-16(22)20(23)17(9-14)25-3)13(2)7-15-10-18(26-4)21(24)19(11-15)27-5/h8-13,22-24H,6-7H2,1-5H3/t12-,13-/m1/s1 5-[(2R,3R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dimethylbutyl]-3-methoxybenzene-1,2-diol 376.19 15965508 BXGC0025427 Ziebeimine C27H43NO2 OEJGVNMSFPGDPP-UHFFFAOYSA-N OC1CCC2(C(C1)C(O)CC1C2CC2C1CCC1=C2CN2CC(C)CCC2C1C)C InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-26,29-30H,4-14H2,1-3H3 413.33 494801 BXGC0025428 Taxawallin D C33H42O10 LZZPXCROKNXNLF-USPMZCCWSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](OC(=O)C)C[C@@H](C(=C)[C@H]2C[C@]2(C1=C(C)[C@H](C2)OC(=O)C)C(O)(C)C)O InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-25(40-19(3)34)18(2)27(33)28(42-21(5)36)29(43-30(38)22-12-10-9-11-13-22)32(23,8)26(14-24(17)37)41-20(4)35/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate 598.28 5321657 BXGC0025429 7alpha,21alpha-Dihydroxyfriedelane-3-one C30H50O3 RLQVJLMVGSVKKP-PKYNAJSESA-N O[C@@H]1C[C@]2(C)[C@@H](C)C(=O)CC[C@H]2[C@]2([C@H]1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC([C@@H](C3)O)(C)C)C)C InChI=1S/C30H50O3/c1-18-19(31)9-10-21-27(5)12-14-29(7)22-16-25(2,3)23(33)17-26(22,4)11-13-30(29,8)24(27)20(32)15-28(18,21)6/h18,20-24,32-33H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24-,26-,27-,28+,29-,30+/m0/s1 (4R,4aS,6R,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-6,10-dihydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 458.38 50924227 BXGC0025430 Angenomalin C14H12O3 WLRXMMDATRQQNQ-LBPRGKRZSA-N CC(=C)[C@H]1Oc2c(C1)c1oc(=O)ccc1cc2 InChI=1S/C14H12O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-6,12H,1,7H2,2H3/t12-/m0/s1 (8S)-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one 228.08 51520704 BXGC0025431 n.a C18H20O4 ZECJSBAJIZYAJY-UHFFFAOYSA-N CC(=CC(=O)c1cc(cc2c1oc(c2)C(O)(C)C)C(=O)C)C InChI=1S/C18H20O4/c1-10(2)6-15(20)14-8-12(11(3)19)7-13-9-16(18(4,5)21)22-17(13)14/h6-9,21H,1-5H3 300.14 BXGC0025432 n.a C34H38N2O6 ZUHSRZLUGOUPFT-XTQYNZLPSA-N O=C([C@@H]1[C@H](C=C[C@H]([C@H]1C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)C(=O)N1CCCCC1)N1CCCCC1 InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)26(32(27)34(38)36-17-5-2-6-18-36)10-7-23-8-13-28-30(19-23)41-21-39-28/h7-14,19-20,25-27,32H,1-6,15-18,21-22H2/t25-,26+,27-,32-/m0/s1 570.27 BXGC0025433 n.a C29H26O7 XPDHVQUZVFHQNW-KGKLHAENSA-N CO[C@H]([C@@H]1c2cc(O)cc(c2[C@H]([C@@H]1c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O InChI=1S/C29H26O7/c1-36-29(16-4-8-19(31)9-5-16)28-23-13-22(34)14-24(35)27(23)26(17-10-20(32)12-21(33)11-17)25(28)15-2-6-18(30)7-3-15/h2-14,25-26,28-35H,1H3/t25-,26-,28+,29-/m0/s1 486.17 BXGC0025434 Isoadenolin I C22H28O6 YANOCUIQFVTZFB-QMDSWMCQSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12C3=CC[C@H](C1)C(=C)C2=O)O)(C)C InChI=1S/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h6,13,15-16,18,25-26H,1,5,7-10H2,2-4H3/t13-,15+,16-,18+,20-,21+,22-/m1/s1 388.19 56683363 CHEMBL1802174 BXGC0025435 6-[(R)-2-Hydroxy-3-methyl-3-butenyl]-7-hydroxycoumarin C14H14O4 JEWBSPSVQWSESZ-LLVKDONJSA-N CC(=C)[C@@H](Cc1cc2ccc(=O)oc2cc1O)O InChI=1S/C14H14O4/c1-8(2)11(15)6-10-5-9-3-4-14(17)18-13(9)7-12(10)16/h3-5,7,11,15-16H,1,6H2,2H3/t11-/m1/s1 7-hydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]chromen-2-one 246.09 12050842 50292578 CHEMBL461949 BXGC0025436 Calocedimers B C35H54O PUOUOSYFDPLSOP-TYEQMGJPSA-N CC1=C[C@@H]2[C@@H](CC1)[C@@](C)(CC[C@H]2C(C)C)Oc1cc2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C35H54O/c1-22(2)26-15-18-35(9,29-13-11-24(5)19-28(26)29)36-31-21-30-25(20-27(31)23(3)4)12-14-32-33(6,7)16-10-17-34(30,32)8/h19-23,26,28-29,32H,10-18H2,1-9H3/t26-,28-,29+,32-,34+,35+/m0/s1 (4aS,10aS)-6-[[(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene 490.42 11677578 BXGC0025437 anemodeanin A C47H76O16 VQQGPFFHGWNIGX-UHFFFAOYSA-N OCC1OC(OC2C(OCC(C2O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C47H76O16/c1-22-30(50)33(53)35(55)38(59-22)62-37-34(54)32(52)26(20-48)60-40(37)63-36-31(51)25(49)21-58-39(36)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 896.51 343425 BXGC0025438 N-Methylphoebine C22H26NO5 ILECZDAKLWPWPE-HNNXBMFYSA-N COc1c2c3cc4OCOc4cc3C[C@H]3c2c(c(c1OC)OC)CC[N+]3(C)C InChI=1S/C22H26NO5/c1-23(2)7-6-13-18-15(23)8-12-9-16-17(28-11-27-16)10-14(12)19(18)21(25-4)22(26-5)20(13)24-3/h9-10,15H,6-8,11H2,1-5H3/q+1/t15-/m0/s1 384.18 101731569 BXGC0025439 Evodol C26H28O9 SNGHLUWTFLYPMT-DRIJWIISSA-N O=C1OCC23C(C1)OC(C2=C(O)C(=O)[C@@]1(C3CCC2([C@]31OC3C(=O)OC2c1cocc1)C)C)(C)C InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13?,14?,19?,20?,23?,24-,25?,26+/m0/s1 484.17 5317305 BXGC0025440 n.a C50H82O22 SVCOZYRNFNGOCW-NLQUTMPVSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@](O4)(O)CC[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1 InChI=1S/C50H82O22/c1-20(18-64-44-39(60)37(58)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-40(61)36(57)33(54)22(3)66-46)41(62)42(31(17-52)69-47)70-45-38(59)34(55)28(53)19-65-45/h 1034.53 BXGC0025441 oroselol C14H12O4 KDJVHSVOXOZBDR-UHFFFAOYSA-N O=c1ccc2c(o1)c1cc(oc1cc2)C(O)(C)C InChI=1S/C14H12O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-7,16H,1-2H3 8-(2-hydroxypropan-2-yl)furo[2,3-h]chromen-2-one 244.07 160600 BXGC0025442 n.a C23H26O9 XQWLRAUXZRVNAY-SXGZJXTBSA-N OC[C@H]1C(=O)OC[C@H]1[C@H](c1cc(OC)c2c(c1)OCO2)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H26O9/c1-26-16-5-12(6-17(27-2)21(16)29-4)20(15-10-30-23(25)14(15)9-24)13-7-18(28-3)22-19(8-13)31-11-32-22/h5-8,14-15,20,24H,9-11H2,1-4H3/t14-,15-,20+/m1/s1 446.16 BXGC0025443 Isoamyl isobutyrate C9H18O2 VFTGLSWXJMRZNB-UHFFFAOYSA-N CC(CCOC(=O)C(C)C)C InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3 3-methylbutyl 2-methylpropanoate 158.13 519786 BXGC0025444 n.a C20H31BrO2 NFNFPHXXILVTBW-VMJIZDNZSA-N C=C([C@@H]1CC[C@]([C@@H](C1)Br)(C)O)C[C@H]1[C@@H]2C[C@@](O2)(C[C@@H]1C(=C)C)C InChI=1S/C20H31BrO2/c1-12(2)16-10-19(4)11-17(23-19)15(16)8-13(3)14-6-7-20(5,22)18(21)9-14/h14-18,22H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17+,18-,19+,20+/m1/s1 (1S,2R,4R)-2-bromo-1-methyl-4-[3-[(1S,2R,3S,5S)-5-methyl-3-prop-1-en-2-yl-6-oxabicyclo[3.1.1]heptan-2-yl]prop-1-en-2-yl]cyclohexan-1-ol 382.15 10547984 BXGC0025445 3-(4-Hydroxy-3-methoxyphenyl)propenoic acid (2R)-2,3-dihydroxypropyl ester C13H16O6 QXRAHTFDPBQKIM-RXNUUUNCSA-N OC[C@H](COC(=O)/C=C/c1ccc(c(c1)OC)O)O InChI=1S/C13H16O6/c1-18-12-6-9(2-4-11(12)16)3-5-13(17)19-8-10(15)7-14/h2-6,10,14-16H,7-8H2,1H3/b5-3+/t10-/m1/s1 [(2R)-2,3-dihydroxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 268.09 101608627 BXGC0025446 Copaiferolic acid C20H32O3 YGILXMANNHJYJZ-GQSMEJGBSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC/C(=C/C(=O)O)/C)C InChI=1S/C20H32O3/c1-14(12-18(22)23)6-8-16-15(2)7-9-17-19(3,13-21)10-5-11-20(16,17)4/h12,16-17,21H,2,5-11,13H2,1,3-4H3,(H,22,23)/b14-12+/t16-,17-,19-,20+/m0/s1 (E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid 320.24 15558527 CHEMBL4217347 BXGC0025447 (1'r)-Candenatenin B C15H16O2 MNSSTBQBMIUDKC-NFBGWVBBSA-N O=C1CC[C@@](C=C1)(O)C/C=C/c1ccccc1 InChI=1S/C15H16O2/c16-14-8-11-15(17,12-9-14)10-4-7-13-5-2-1-3-6-13/h1-8,11,17H,9-10,12H2/b7-4+/t15-/m1/s1 (4R)-4-hydroxy-4-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-one 228.12 44254876 CHEMBL1078028 BXGC0025448 n.a C38H44O8 GEZHEQNLKAOMCA-KDFVBPPASA-N CC(=CCc1c2O[C@@]34[C@]5(C/C=C(\C(=O)O)/C)OC([C@H]4C[C@@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36+,37+,38- 628.3 94860750 BXGC0025449 Ethyl vinyl carbinol C5H10O VHVMXWZXFBOANQ-YFKPBYRVSA-N CC[C@H](C=C)O InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3/t5-/m0/s1 (3R)-pent-1-en-3-ol 86.07 6994331 BXGC0025450 (+)-16-Hydroxygalwesine C19H23NO7 GAIZQRCFAUCISE-GBHAUCNQSA-N CO[C@H]1[C@@H]2O[C@]32CCN([C@H]3[C@]2([C@@H]1OC(=O)c1c2cc(c(c1)OC)OC)O)C InChI=1S/C19H23NO7/c1-20-6-5-18-14(27-18)13(25-4)15-19(22,17(18)20)10-8-12(24-3)11(23-2)7-9(10)16(21)26-15/h7-8,13-15,17,22H,5-6H2,1-4H3/t13-,14-,15+,17+,18-,19-/m0/s1 377.15 101927636 BXGC0025451 n.a C30H50 YWQSXCGKJDUYTL-HOWGBSLLSA-N CC(=CCC[C@H]([C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCCC2(C)C)C)C)C InChI=1S/C30H50/c1-20(2)10-8-11-21(3)24-18-22(4)26-23-12-13-25-27(5,6)14-9-15-30(25)19-29(23,30)17-16-28(24,26)7/h10,21-26H,8-9,11-19H2,1-7H3/t21-,22+,23+,24-,25+,26+,28-,29+,30-/m1/s1 410.39 BXGC0025452 dictamdiol C15H18O5 XWGNIHFUPLLNBR-GZCFXPHUSA-N O=C1O[C@@H](c2cocc2)[C@]2(C(=C(C)[C@H](CC2)O)[C@@H]1O)C InChI=1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12-,13-,15+/m0/s1 (1R,4S,6S,8aR)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one 278.12 44448179 CHEMBL403868 BXGC0025453 n.a C86H78O43 HWDQQNXDFGKNPA-QQAYDRLKSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H]([C@@H]([C@H]3c2c(O)cc(c3c2O[C@H](c2cc(O)c(c(c2)O)O)[C@H]([C@H]3c2c(O)cc(c3c2O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H]3c2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)c2cc(O)c( InChI=1S/C86H78O43/c87-22-53-67(111)70(114)72(116)85(123-53)120-30-16-38(95)55-52(17-30)121-76(25-2-5-33(90)36(93)8-25)81(128-83(118)28-12-46(103)65(109)47(104)13-28)62(55)59-41(98)19-39(96)56-61(69(113)75(126-79(56)59)27-10-44(101)64(108)45(102)11-27)57- 1798.39 BXGC0025454 Guangsangon N C35H30O10 MCJGDQGGKNEZHE-VVSMDZRYSA-N Oc1ccc(c(c1)O)[C@H]1CC(=C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1cc(c(cc1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2)O)C InChI=1S/C35H30O10/c1-16-8-24(20-5-2-17(36)10-27(20)39)34(35(44)22-7-4-18(37)11-28(22)40)25(9-16)23-13-26(30(42)14-29(23)41)33-15-31(43)21-6-3-19(38)12-32(21)45-33/h2-7,9-14,24-25,33-34,36-42H,8,15H2,1H3/t24-,25+,33+,34-/m1/s1 (2S)-2-[5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one 610.18 11215632 BXGC0025455 n.a C31H52O3 JUSIDDXFEXDQLL-NFVYEPKASA-N CO[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H]([C@@]3(C)CO)O)C1)C)C InChI=1S/C31H52O3/c1-27(2)22-12-15-28(3)18-20-8-10-24-29(4,16-13-25(33)31(24,6)19-32)21(20)9-11-23(28)30(22,5)17-14-26(27)34-7/h8,21-26,32-33H,9-19H2,1-7H3/t21-,22+,23+,24+,25-,26-,28-,29+,30-,31-/m0/s1 472.39 BXGC0025456 n.a C29H30O13 XNFNPKMIOPRXMH-QHNIOFFGSA-N O=C(O[C@@H]1C[C@](C[C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)(OC(=O)C(C)C)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H30O13/c1-15(2)27(37)42-29(28(38)39)13-22(40-24(34)9-5-16-3-7-18(30)20(32)11-16)26(36)23(14-29)41-25(35)10-6-17-4-8-19(31)21(33)12-17/h3-12,15,22-23,26,30-33,36H,13-14H2,1-2H3,(H,38,39)/b9-5+,10-6+/t22-,23-,26-,29+/m1/s1 586.17 BXGC0025457 5-Isopropyl-6-methyl-hepta-3,5-dien-2-ol C11H20O YMAQXOPPAMCPRY-VOTSOKGWSA-N CC(/C=C/C(=C(C)C)C(C)C)O InChI=1S/C11H20O/c1-8(2)11(9(3)4)7-6-10(5)12/h6-8,10,12H,1-5H3/b7-6+ (3E)-6-methyl-5-propan-2-ylhepta-3,5-dien-2-ol 168.15 5363138 BXGC0025458 6-Ethoxydihydrosanguinarine C22H19NO5 QGCYTEIWJYXCPQ-UHFFFAOYSA-N CCOc1cc2cc3OCOc3cc2c2c1c1ccc3c(c1CN2C)OCO3 InChI=1S/C22H19NO5/c1-3-24-19-7-12-6-17-18(27-10-26-17)8-14(12)21-20(19)13-4-5-16-22(28-11-25-16)15(13)9-23(21)2/h4-8H,3,9-11H2,1-2H3 377.13 100924022 BXGC0025459 n.a C11H13NO2 ICBZGIGZAFEKFH-NSHDSACASA-N CC[C@@]1(OC)C(=Nc2c1cccc2)O InChI=1S/C11H13NO2/c1-3-11(14-2)8-6-4-5-7-9(8)12-10(11)13/h4-7H,3H2,1-2H3,(H,12,13)/t11-/m0/s1 191.09 BXGC0025460 dihydroferulic acid C10H12O4 BOLQJTPHPSDZHR-UHFFFAOYSA-N COc1cc(CCC(=O)O)ccc1O InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) 3-(4-hydroxy-3-methoxyphenyl)propanoic acid 196.07 14340 CHEMBL387842 BXGC0025461 n.a C18H18N2O3 REIOFFRKHKBYPU-CYBMUJFWSA-N COc1c(O)cc2c3c1c1ccccc1C[C@H]3N(CC2)C(=N)O InChI=1S/C18H18N2O3/c1-23-17-14(21)9-11-6-7-20(18(19)22)13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,21H,6-8H2,1H3,(H2,19,22)/t13-/m1/s1 310.13 BXGC0025462 (S)-5-Hydroxy-7-Methoxy-8-Methyl-2-Phenylchroman-4-One C17H16O4 SNHQMOIKQSCRFM-HNNXBMFYSA-N COc1cc(O)c2c(c1C)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C17H16O4/c1-10-14(20-2)8-12(18)16-13(19)9-15(21-17(10)16)11-6-4-3-5-7-11/h3-8,15,18H,9H2,1-2H3/t15-/m0/s1 (2S)-5-hydroxy-7-methoxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one 284.1 51520434 CHEMBL3134115 BXGC0025463 N,N,N',N'-Tetramethyl-holarrhimine C25H44N2O UCNIUVSOJLHWRM-IPPGYAQKSA-N OC[C@@]12CCC3C(C2CC[C@@H]1C(N(C)C)C)CC=C1[C@]3(C)CC[C@@H](C1)N(C)C InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17?,19-,20?,21+,22?,23?,24-,25-/m0/s1 [(3S,10R,13R,17S)-3-(dimethylamino)-17-[1-(dimethylamino)ethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol 388.35 5321891 BXGC0025464 Hirtellin C C82H56O52 OTEFXTOHJNWBLY-QHNYOMBNSA-N Oc1cc2cc(c1Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O[C@H]3[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC3)cc(c(c1O)O)O)O)O)OC(=O)c1cc(c(c(Oc3c(C(=O)O[C@H]4[C@H](OC2=O)O[C@@H]2COC(=O)c5cc(O)c(c(c5c5c(C(=O)O[C@H]2[C@@H]4OC(=O)c2cc(O)c(c(c2 InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)96)71(111)129-67-65-41(15-121-75(115)21-9-32(88)50(99)56(105)43(21)45-23(77(117)127-65)11-34(90)52(101)58(45)107)124-81-69(67)131-79(119)25-13-36(92)54(103)60(109)62(25)123-40-8-20(5-31(87)49(40)98)74(114)134-8 1872.17 16130408 CHEMBL2375775 BXGC0025465 1-Methoxy-2,3,7,8-dimethylenedioxyxanthone C16H10O7 PTJSZWUOJVHUMY-UHFFFAOYSA-N COc1c2OCOc2cc2c1c(=O)c1c(o2)ccc2c1OCO2 InChI=1S/C16H10O7/c1-18-16-12-9(4-10-15(16)22-6-20-10)23-7-2-3-8-14(21-5-19-8)11(7)13(12)17/h2-4H,5-6H2,1H3 314.04 637216 BXGC0025466 Pseudoreserpine 16,17-stereoisomer C32H38N2O9 LWZYHGCPBSKKNE-ZEQDIMPQSA-N COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@H]([C@@H]1OC(=O)C)O)OC(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C32H38N2O9/c1-16(35)42-30-22-14-24-28-21(20-7-6-19(38-2)13-23(20)33-28)8-9-34(24)15-18(22)12-25(29(30)36)43-32(37)17-10-26(39-3)31(41-5)27(11-17)40-4/h6-7,10-11,13,18,22,24-25,29-30,33,36H,8-9,12,14-15H2,1-5H3/t18-,22+,24-,25-,29-,30-/m1/s1 [(1R,15S,17R,18R,19R,20S)-19-acetyloxy-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-yl] 3,4,5-trimethoxybenzoate 594.26 5320759 BXGC0025467 Annofoline C16H25NO2 KYIYXWHVYGBAKF-NVWMEEMDSA-N O[C@@H]1C[C@@H]2C(=O)[C@@H](C[C@]34[C@@H]1CCCN4CCC[C@H]23)C InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-14,18H,2-9H2,1H3/t10-,11+,12-,13-,14-,16-/m1/s1 263.19 5462440 BXGC0025468 Leucocianidol C15H14O7 SBZWTSHAFILOTE-SOUVJXGZSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H]([C@H](c2c(c1)O)O)O InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol 306.07 440833 CHEMBL124022 BXGC0025469 n.a C9H16O2S2 BWCBRBXZARMWOF-PFKOVSBFSA-N C=CC[C@H]1[C@H](C)[C@@H]([C@@H]([S@@]1=O)SO)C InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4,6-10H,1,5H2,2-3H3/t6-,7+,8+,9-,13-/m1/s1 220.06 BXGC0025470 Pentadecane C15H32 YCOZIPAWZNQLMR-BJUDXGSMSA-N [11CH3]CCCCCCCCCCCCCC InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3/i1-1 pentadecane 212.25 450704 BXGC0025471 Nigramide Q C32H36N2O6 ZQTGNEFTUYHAAU-UFHPPTSHSA-N O=C(N1CCCCC1)/C=C/C1[C@@H](c2ccc3c(c2)OCO3)C([C@@H]1c1ccc2c(c1)OCO2)C(=O)N1CCCCC1 InChI=1S/C32H36N2O6/c35-28(33-13-3-1-4-14-33)12-9-23-29(21-7-10-24-26(17-21)39-19-37-24)31(32(36)34-15-5-2-6-16-34)30(23)22-8-11-25-27(18-22)40-20-38-25/h7-12,17-18,23,29-31H,1-6,13-16,19-20H2/b12-9+/t23?,29-,30-,31?/m1/s1 (E)-3-[(2R,4R)-2,4-bis(1,3-benzodioxol-5-yl)-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one 544.26 11432734 BXGC0025472 n.a C30H50O4 DCGUKHULKAAOPB-KOXNPNAYSA-N O[C@@H]([C@@H](C(O)(C)C)O)C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23+,25-,28+,29-,30+/m0/s1 474.37 BXGC0025473 n.a C29H34O16 MUWNEDZCGIZWOS-WPLDFRKMSA-N OC[C@@H]1O[C@](Oc2c(oc3c(c2=O)c(O)c(c(c3)OC)OC)c2ccc(cc2)O)([C@@H]([C@@H]([C@H]1O)O)O)[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H34O16/c1-10-17(32)21(36)23(38)28(42-10)29(27(39)22(37)18(33)15(9-30)44-29)45-26-20(35)16-13(8-14(40-2)25(41-3)19(16)34)43-24(26)11-4-6-12(31)7-5-11/h4-8,10,15,17-18,21-23,27-28,30-34,36-39H,9H2,1-3H3/t10-,15-,17+,18-,21+,22+,23-,27+,28-,29-/m 638.18 BXGC0025474 Ethanolamine C2H7NO HZAXFHJVJLSVMW-UHFFFAOYSA-O OCC[NH3+] InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1 2-aminoethanol;hydron 62.06 444693 BXGC0025475 Bonducellpin G C24H32O7 IHXOABPCUNFFPZ-FRZBIBBKSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1[C@H]([C@@H]2OC(=O)C)O)O)(C)C InChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(27)21(31-14(3)26)24(28)22(4,5)9-7-18(23(16,24)6)30-13(2)25/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3/t16-,18-,19-,20+,21-,23-,24+/m0/s1 [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 432.21 23643018 CHEMBL400084 BXGC0025476 (24S)-3alpha,24,25-Trihydroxytirucalla-8-ene-21-oic acid C30H50O5 TUEMBEZTCGUGMB-AJYJWUHQSA-N OC(=O)[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CC[C@@H](C(O)(C)C)O InChI=1S/C30H50O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22-24,31-32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22-,23+,24-,28+,29-,30+/m0/s1 (2S,5S)-5,6-dihydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid 490.37 102253057 BXGC0025477 Physalin P C28H32O10 BRIWPQBIZXLHCD-KABJPIFPSA-N O=C1O[C@]23C[C@]4([C@H]5CO[C@@H]1[C@@H]1C=C[C@@]6([C@]([C@H]1CC[C@]2(O)C(=O)O[C@@]3(C)[C@@H](C4)OC5=O)(C)C(=O)C=CC6)O)C InChI=1S/C28H32O10/c1-23-11-18-25(3)28(13-23)27(34,22(32)38-25)10-7-15-14(6-9-26(33)8-4-5-17(29)24(15,26)2)19(21(31)37-28)35-12-16(23)20(30)36-18/h4-6,9,14-16,18-19,33-34H,7-8,10-13H2,1-3H3/t14-,15+,16+,18-,19-,23+,24+,25+,26+,27+,28+/m1/s1 528.2 102359988 BXGC0025478 Ligraminol E C20H26O6 UAGBDLXEDIGWJU-MRXNPFEDSA-N OCCCc1ccc(c(c1)OC)O[C@H](Cc1ccc(c(c1)OC)O)CO InChI=1S/C20H26O6/c1-24-19-12-15(5-7-17(19)23)10-16(13-22)26-18-8-6-14(4-3-9-21)11-20(18)25-2/h5-8,11-12,16,21-23H,3-4,9-10,13H2,1-2H3/t16-/m1/s1 4-[(2R)-3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenol 362.17 56600272 CHEMBL1928005 BXGC0025479 talatisamine C24H39NO5 BDCURAWBZJMFIK-CVJSJHTBSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2CC([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15?,16+,17-,18+,19-,20+,21-,22+,23+,24-/m1/s1 421.28 102004486 BXGC0025480 2-phenethyl-7-[[(6R,7S)-6,7,8-trihydroxy-4-oxo-2-phenethyl-5,6,7,8-tetrahydrochromen-5-yl]oxy]-6-[[(6S,8R)-6,7,8-trihydroxy-4-oxo-2-phenethyl-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one C51H46O14 GMADWMNHGFIIFR-KUFGEZAFSA-N O[C@H]1[C@@H](O)C(Oc2cc3oc(CCc4ccccc4)cc(=O)c3cc2OC2[C@@H](O)C(O)[C@H](c3c2c(=O)cc(o3)CCc2ccccc2)O)c2c(C1O)oc(cc2=O)CCc1ccccc1 InChI=1S/C51H46O14/c52-34-22-30(19-16-27-10-4-1-5-11-27)61-37-26-39(65-51-41-36(54)24-32(21-18-29-14-8-3-9-15-29)63-49(41)45(58)43(56)47(51)60)38(25-33(34)37)64-50-40-35(53)23-31(20-17-28-12-6-2-7-13-28)62-48(40)44(57)42(55)46(50)59/h1-15,22-26,42-47,50-5 2-(2-phenylethyl)-7-[[(6R,7S)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]-6-[[(6S,8R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one 882.29 5316895 BXGC0025481 Deoxyandrographolide C20H30O4 DAXSYTVXDSOSIE-HNJRGHQBSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C2CCC1=CCOC1=O)C)C InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,16-17,21-22H,4-8,10-12H2,1-3H3/t16-,17+,19-,20-/m0/s1 4-[2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one 334.21 21679042 BXGC0025482 Dodonolide C20H24O3 YOTWCVLUMOQAFC-CIGQNIJYSA-N O=C1OCC2=C1/C=C\C=C\[C@@]([C@@H](CC2)C)(C)CCc1cocc1 InChI=1S/C20H24O3/c1-15-6-7-17-14-23-19(21)18(17)5-3-4-10-20(15,2)11-8-16-9-12-22-13-16/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3/b5-3-,10-4+/t15-,20+/m1/s1 (6R,7S,8E,10Z)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one 312.17 643656 BXGC0025483 glucoraphenin C12H21NO10S3 ZFLXCZJBYSPSKU-CRHREIPCSA-N OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CC/C=C/S(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate 435.03 15559531 BXGC0025484 Gesneroidin B C22H30O4 FAFVHJKRCNMFQG-JPGCNHDSSA-N CC(=O)O[C@H]1C[C@]23C[C@H](C(=C)C2=O)CC(=O)[C@H]3[C@]2([C@H]1C(C)(C)CCC2)C InChI=1S/C22H30O4/c1-12-14-9-15(24)17-21(5)8-6-7-20(3,4)18(21)16(26-13(2)23)11-22(17,10-14)19(12)25/h14,16-18H,1,6-11H2,2-5H3/t14-,16+,17+,18-,21+,22+/m1/s1 358.21 10247836 BXGC0025485 Transtorine C10H7NO3 HCZHHEIFKROPDY-UHFFFAOYSA-N OC(=O)c1cc(=O)c2c([nH]1)cccc2 InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) 4-oxo-1H-quinoline-2-carboxylic acid 189.04 3845 DB11937 KYA 81975 CHEMBL299155 BXGC0025486 n.a C21H28O4 IEBPFQGGGXTMLS-YLKSICRDSA-N COC(=O)C=Cc1ccc(c(c1)OC)OC/C=C(/CCC=C(C)C)\C InChI=1S/C21H28O4/c1-16(2)7-6-8-17(3)13-14-25-19-11-9-18(15-20(19)23-4)10-12-21(22)24-5/h7,9-13,15H,6,8,14H2,1-5H3/b12-10?,17-13+ 344.2 BXGC0025487 Karakoline C22H35NO4 HKQZUYOVMYOFIT-ZSXQYPCHSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](CC23)[C@@]1(O)C[C@@H]([C@H]2CC4C1[C@H]2O)OC)O InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19-,20+,21+,22-/m1/s1 377.26 23640526 BXGC0025488 Sequoiaflavone C31H20O10 TYUMAYSMJLPFAN-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O InChI=1S/C31H20O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one 552.11 5484010 CHEMBL255493 BXGC0025489 n.a C28H46O OILXMJHPFNGGTO-UZFLOFBUSA-N O[C@@H]1CC[C@@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](/C=C\[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7-/t19-,20+,22+,23-,24+,25+,26-,27+,28+/m0/s1 398.35 BXGC0025490 n.a C24H30O6 CQJVWEYLCIARGX-LZMNWKCESA-N CC(=CC(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)C(=C)C)c1c(C2=O)occ1C)C InChI=1S/C24H30O6/c1-12(2)10-18(25)29-17-9-8-16-20(26)21-19(14(5)11-28-21)22(24(16,7)15(17)6)30-23(27)13(3)4/h10-11,15-17,22H,3,8-9H2,1-2,4-7H3/t15-,16+,17-,22+,24+/m0/s1 414.2 BXGC0025491 Cadina-4,9-diene C15H24 VIJZUYWOPTZBJY-HRDQMINSSA-N CC1CCC2C(=C1)[C@H](CC=C2C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-11,13-14H,5,7-8H2,1-4H3/t11?,13-,14?/m1/s1 (5R)-3,8-dimethyl-5-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene 204.19 91748288 BXGC0025492 Prococene Ii C13H16O3 PTIDGSWTMLSGAH-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2cc1OC InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3 6,7-dimethoxy-2,2-dimethylchromene 220.11 12565 CHEMBL448964 BXGC0025493 Pterosin J C14H17ClO2 QKHXGZXWZRQICQ-ZANVPECISA-N ClCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O)C InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3/t9-,13-/m0/s1 (2S,3S)-6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one 252.09 148419 BXGC0025494 Carabron C15H20O3 AGIQIKMGJVLKMA-NLRWUALESA-N CC(=O)CC[C@H]1[C@H]2[C@]1(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1 InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1 (3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one 248.14 164879 CHEMBL3315226 BXGC0025495 3-alpha-l-rhamnofuranosyloxy-5,7,4'-trihydroxyflavone C21H20O10 FFFIPDPCGREKEW-JMBFVMJTSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H]([C@H]([C@H]1O)O)[C@@H](O)C)O InChI=1S/C21H20O10/c1-8(22)18-16(27)17(28)21(30-18)31-20-15(26)14-12(25)6-11(24)7-13(14)29-19(20)9-2-4-10(23)5-3-9/h2-8,16-18,21-25,27-28H,1H3/t8-,16-,17+,18-,21-/m0/s1 432.11 129881836 BXGC0025496 Trigowiin A C34H50O9 KWBZHXARNUSVGU-SNDKCSAGSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C(=O)C(=C[C@]1([C@H]2C=C(C1=O)C)O)CO InChI=1S/C34H50O9/c1-7-8-9-10-11-12-13-14-15-16-25(37)42-30-21(3)33(41)24-17-20(2)29(39)32(24,40)18-23(19-35)27(38)26(33)28-31(5,6)34(28,30)43-22(4)36/h17-18,21,24,26,28,30,35,40-41H,7-16,19H2,1-6H3/t21-,24-,26+,28-,30-,32-,33+,34-/m1/s1 602.35 71456088 CHEMBL2208234 BXGC0025497 Erivanin C15H22O4 PFDGLXOOSQNAKH-JADMEOHCSA-N O[C@@H]1C[C@H](O)[C@]2([C@H](C1=C)[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12+,13-,15-/m0/s1 (3S,3aS,5aR,6S,8R,9aS,9bS)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one 266.15 14021308 CHEMBL482833 BXGC0025498 Prunin 6''-O-gallate C28H26O14 UNTKZTADYPALEE-RKLFNRSMSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2/t19-,21+,24+,25-,26+,28+/m0/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 586.13 71728355 BXGC0025499 Shanzhiside methyl ester C17H26O11 KKSYAZCUYVRKML-WOWNGSFVSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C(C3C2[C@@](C)(O)C[C@H]3O)C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8+,9?,10?,11+,12-,13+,15+,16-,17+/m1/s1 methyl (1S,5R,7S)-5,7-dihydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 406.15 17751041 BXGC0025500 Pratensein C16H12O6 FPIOBTBNRZPWJW-UHFFFAOYSA-M COc1ccc(cc1O)c1coc2c(c1=O)c(O)cc(c2)[O-] InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-5-olate 299.06 25201808 BXGC0025501 n.a C33H56O14 ZUUWWIILVOPVBP-SUCACYBJSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-20-22(45-33-31(42)29(40)27(38)24(19-35)47-33)21-44-32-30(41)28(39)26(37)23(18-34)46-32/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+, 676.37 BXGC0025502 p-Coumaroylquinic acid C16H18O8 BMRSEYFENKXDIS-LUTKEZBSSA-N O=C(O[C@H]1C[C@](O)(C[C@@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(cc1)O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m0/s1 (1R,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 338.1 14158103 BXGC0025503 n.a C38H54O16 MAUWXIXDBHEPFC-JNKMVSMKSA-N OC[C@@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2[C@@H](O)C[C@@H]3[C@]2(C)[C@@H](OC(=O)C)C[C@H]2[C@H]3[C@@H]3O[C@@H]3[C@@]3([C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H54O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-33,35,39,42-45,47H,7-12H2,1-6H3/t14-,18+,19+,20+,21 766.34 BXGC0025504 n.a C18H16O4 KGHJODCHEIEYBP-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1cc(C=CC=O)cc(c1O)O InChI=1S/C18H16O4/c1-2-4-13-6-8-15(9-7-13)22-17-12-14(5-3-10-19)11-16(20)18(17)21/h2-3,5-12,20-21H,1,4H2 3-[3,4-dihydroxy-5-(4-prop-2-enylphenoxy)phenyl]prop-2-enal 296.1 134367 BXGC0025505 furanogermenone C15H20O2 ZLESWHXADLWJPV-YHYXMXQVSA-N C/C/1=C/CCC(C)C(=O)Cc2c(C1)occ2C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5- (9Z)-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one 232.15 13118283 BXGC0025506 Oplopenone C15H24O YKWVCZPTAAKDIY-JLVJUDLZSA-N CC([C@H]1CCC(=C)C2C1[C@@H](CC2)C(=O)C)C InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h9,12-15H,3,5-8H2,1-2,4H3/t12-,13?,14+,15?/m1/s1 1-[(1R,7R)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone 220.18 6429350 BXGC0025507 Xanthotoxol C11H8O4 PQXZXDMORSYKDE-UHFFFAOYSA-N O=C1CCc2c(O1)c(O)c1c(c2)cco1 InChI=1S/C11H8O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h3-5,13H,1-2H2 9-hydroxy-5,6-dihydrofuro[3,2-g]chromen-7-one 204.04 29920867 BXGC0025508 Pent-4-enamide C5H9NO DVFGVGYKHMQZJC-UHFFFAOYSA-N C=CCCC(=N)O InChI=1S/C5H9NO/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H2,6,7) pent-4-enamide 99.07 11815293 BXGC0025509 2-(beta-D-Glucopyranosyloxy)-5-allylphenol C15H20O7 SUXVWSIPTXXPOZ-UXXRCYHCSA-N C=CCc1ccc(c(c1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H20O7/c1-2-3-8-4-5-10(9(17)6-8)21-15-14(20)13(19)12(18)11(7-16)22-15/h2,4-6,11-20H,1,3,7H2/t11-,12-,13+,14-,15-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol 312.12 5316750 CHEMBL254421 BXGC0025510 n.a C68H114O37 PDOPUWAUAHTOHR-YITGLIIGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[ InChI=1S/C68H114O37/c1-23(20-91-59-49(84)45(80)41(76)33(16-69)96-59)8-13-68(90)24(2)38-32(105-68)15-30-28-7-6-26-14-27(9-11-66(26,4)29(28)10-12-67(30,38)5)95-65-58(104-62-51(86)44(79)39(74)25(3)94-62)53(88)55(36(19-72)99-65)102-64-54(89)57(43(78)35(18-71) 1522.7 BXGC0025511 catalposide C22H26O12 UXSACQOOWZMGSE-RWORTQBESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxybenzoate 482.14 93039 50429458 CHEMBL2332354 BXGC0025512 n.a C21H28O6 ARPWINJFGMKMTO-HFCKHCKESA-N C=CC[C@]12C[C@@H](OC)[C@@H]([C@@]([C@@H]2O)([C@H]([C@@H]1C)c1ccc2c(c1)OCO2)OC)O InChI=1S/C21H28O6/c1-5-8-20-10-16(24-3)18(22)21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9,12,16-19,22-23H,1,8,10-11H2,2-4H3/t12-,16+,17+,18-,19+,20-,21+/m0/s1 376.19 BXGC0025513 Sid73376 C42H64O19 GILGYKHFZXQALF-FBPIOBPTSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H64O19/c1-19-36(61-38-35(51)33(49)31(47)27(60-38)17-56-37-34(50)32(48)30(46)26(15-43)59-37)25(54-3)13-29(57-19)58-21-4-9-40(18-44)23-5-8-39(2)22(20-12-28(45)55-16-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43,46-53H,4-11, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)- 872.4 20055295 CHEMBL538442 BXGC0025514 AS-1 A C44H72O17 ISVVLDBHDVLEOH-ORMIVFPWSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C44H72O17/c1-19-7-12-44(55-17-19)20(2)30-26(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-41-38(35(51)32(48)28(16-46)58-41)60-39-36(52)33(49)29(18-54-39)59-40-37(53)34(50)31(47)27(15-45)57-40/h19-41,45-53H,5-18H2,1-4H3/t19?,20 872.48 5320480 BXGC0025515 tuberostemonine C22H33NO4 GYOGHROCTSEKDY-JJDZUBOLSA-N CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H]([C@@H]2[C@H]1OC(=O)[C@H]2C)C[C@H]3[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1 375.24 100781 CHEMBL517375 BXGC0025516 n.a C15H22O3 RDLBMGQYIXTJNY-NRYKPPIMSA-N C/C/1=C/CC[C@@]2(C)O[C@@H]2[C@H](C(/C=C/C1=O)(C)C)O InChI=1S/C15H22O3/c1-10-6-5-8-15(4)13(18-15)12(17)14(2,3)9-7-11(10)16/h6-7,9,12-13,17H,5,8H2,1-4H3/b9-7+,10-6-/t12-,13-,15-/m1/s1 250.16 BXGC0025517 8,9-Dehydrothymyl tiglate C15H18O2 MHVVYWCDJGNGIX-WUXMJOGZSA-N C/C=C(/C(=O)Oc1cc(C)ccc1C(=C)C)\C InChI=1S/C15H18O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h6-9H,2H2,1,3-5H3/b12-6+ (5-methyl-2-prop-1-en-2-ylphenyl) (E)-2-methylbut-2-enoate 230.13 10977290 BXGC0025518 D-Cymarose C7H14O4 GOYBREOSJSERKM-DSYKOEDSSA-N CO[C@H]([C@@H]([C@H](O)C)O)CC=O InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1 (3S,4R,5R)-4,5-dihydroxy-3-methoxyhexanal 162.09 5461156 BXGC0025519 Broussochalcone A C20H20O5 FEALTYYKRMRXTG-QPJJXVBHSA-N CC(=CCc1cc(C(=O)/C=C/c2ccc(c(c2)O)O)c(cc1O)O)C InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+ (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one 340.13 6438825 50121025 CHEMBL115452 BXGC0025520 n.a C39H48O15 FNACLYUOYPRWGC-AISMXQSVSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@](C[C@]2(OC(=O)C)C(=O)[C@H](/C=C/C([C@@H]([C@@H]1OC(=O)C)OC(=O)C)(C)C)C)(C)OC(=O)c1ccccc1 InChI=1S/C39H48O15/c1-20-17-18-37(9,10)35(52-26(7)44)32(50-24(5)42)31(49-23(4)41)21(2)30(48-22(3)40)29-34(51-25(6)43)38(11,19-39(29,33(20)46)53-27(8)45)54-36(47)28-15-13-12-14-16-28/h12-18,20,29-32,34-35H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,34+,3 [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,3a,9,10,11,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-2-yl] benzoate 756.3 10865555 CHEMBL504131 BXGC0025521 (20S)-3beta-[2-O,3-O-Bis(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]-20-hydroxydammara-24-ene-21-oic acid 2-O-(beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl ester C66H110O31 LGFGRBXESVVZSF-PHESKQODSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@ InChI=1S/C66H110O31/c1-25(2)12-11-18-66(85,61(84)97-59-53(95-58-51(83)46(78)40(72)31(22-67)90-58)47(79)41(73)33(92-59)24-86-55-48(80)43(75)37(69)26(3)87-55)30-15-20-64(9)29(30)13-14-35-63(8)19-17-36(62(6,7)34(63)16-21-65(35,64)10)93-60-54(96-57-50(82)45(7 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy- 1398.7 46845140 BXGC0025522 O-12'-Methyl ergocornine C32H41N5O5 NLMADGWRGZRDLJ-HCAATEEDSA-N COC12O[C@](C(=O)N2C(C(=O)N2[C@H]1CCC2)C(C)C)(N=C([C@@H]1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)O)C(C)C InChI=1S/C32H41N5O5/c1-17(2)27-29(39)36-12-8-11-25(36)32(41-6)37(27)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33H,8,11-12,14,16H2,1-6H3,(H,34,38)/t20-,24?,25-,27?,31+,32?/m0/ 575.31 5319635 BXGC0025523 n.a C20H23N7O6 TXYMIIPGRTXESZ-OTHWHPDBSA-N COc1ccc(cc1)C[C@@H](C(=N[C@@H]1[C@H](O[C@@H]([C@H]1O)n1cnc2c1ncnc2N)C(=O)O)O)N InChI=1S/C20H23N7O6/c1-32-10-4-2-9(3-5-10)6-11(21)18(29)26-12-14(28)19(33-15(12)20(30)31)27-8-25-13-16(22)23-7-24-17(13)27/h2-5,7-8,11-12,14-15,19,28H,6,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)/t11-,12-,14-,15-,19-/m0/s1 457.17 BXGC0025524 3-[2-O-(4-Hydroxy-cis-cinnamoyl)-4-O-(4-hydroxy-trans-cinnamoyl)-alpha-L-rhamnopyranosyloxy]-5,7,4'-trihydroxyflavone C39H32O14 KMOHJUXDKSMQOG-GOUQEISZSA-N Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C\c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6+,17-7-/t20-,34+,35-,38+,39-/m0/s1 [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 724.18 11700461 BXGC0025525 kadsuralignan K C29H30O8 BRYKANSBPAKIAC-DQIAKBPPSA-N COc1c(OC)cc2c(c1OC(=O)c1ccccc1)c1c(cc3c(c1OC)OCO3)[C@@H]([C@@H]([C@@H](C2)C)C)O InChI=1S/C29H30O8/c1-15-11-18-12-20(32-3)25(33-4)28(37-29(31)17-9-7-6-8-10-17)22(18)23-19(24(30)16(15)2)13-21-26(27(23)34-5)36-14-35-21/h6-10,12-13,15-16,24,30H,11,14H2,1-5H3/t15-,16-,24-/m1/s1 506.19 24762751 CHEMBL250234 BXGC0025526 Notoginsenoside St-4 C47H80O17 LLXVPTXOKTYXHU-HUGMCNGHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-41-38(35(55)33(53)26(19-48)60-41)64-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3 916.54 53348538 CHEMBL3594359 BXGC0025527 n.a C13H16 YJFOZRTWRVNHOG-SNVBAGLBSA-N C[C@@H]1CC=Cc2c1c(C)ccc2C InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3/t10-/m1/s1 172.13 137331947 BXGC0025528 azadirachtin B C33H42O14 USRBWQQLHKQWAV-ZGKQVQOISA-N COC(=O)[C@H]1OC[C@]23[C@@H]1[C@@](C)([C@H](O)[C@H]1[C@H]3[C@@]([C@@H](C[C@@H]2O)OC(=O)/C(=C/C)/C)(CO1)C(=O)OC)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1 InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-16(34)30-12-44-20(25(37)40-5)21(30)28(3,23(35)19-22(30)31(17,13-43-19)26(38)41-6)33-18-10-15(29(33,4)47-33)32(39)8-9-42-27(32)46-18/h7-9,15-23,27,34-35,39H,10-13H2,1-6H3/b14-7+/t15-,16+,17-,18+,19-,20+,21+,22-,2 662.26 21725521 CHEMBL451665 BXGC0025529 Norathyriol C13H8O6 ZHTQCPCDXKMMLU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H 1,3,6,7-tetrahydroxyxanthen-9-one 260.03 5281656 NRA 50155447 CHEMBL187265 BXGC0025530 4-Ethyl-3-Methyl-N-[2-[4-[(4-Methylcyclohexyl)Carbamoylsulfamoyl]Phenyl]Ethyl]-5-Oxo-2H-Pyrrole-1-Carboxamide C24H34N4O5S WIGIZIANZCJQQY-UHFFFAOYSA-N CCC1=C(C)CN(C1=O)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(CC1)C)O)O InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30) 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide 490.22 3476 CHEMBL149223 BXGC0025531 Isozaluzanin C C15H18O3 XFVLNEYIZGZDHP-HPCHECBXSA-N O[C@@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12+,13-,14-/m0/s1 (3aS,6aR,8R,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 246.13 470970 CHEMBL461700 BXGC0025532 n.a C20H28O3 HHWOKJDCJVESIF-UDDICAGYSA-N OC(=O)C1=CCC[C@@H]2[C@@]1(C)CC[C@H]([C@]2(C)CCc1ccoc1)C InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17+,19+,20+/m1/s1 316.2 BXGC0025533 n.a C8H12O HNZWNWPTJZTRTK-ZCFIWIBFSA-N C[C@@H]1CC(=C(C1=O)C)C InChI=1S/C8H12O/c1-5-4-6(2)8(9)7(5)3/h6H,4H2,1-3H3/t6-/m1/s1 124.09 135390744 BXGC0025534 podophyllotoxin C22H22O8 MYWQJMRXONAHHB-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1COOc1c2)O InChI=1S/C22H22O8/c1-25-16-5-10(6-17(26-2)21(16)27-3)18-12-4-11-8-29-30-15(11)7-13(12)20(23)14-9-28-22(24)19(14)18/h4-7,14,18-20,23H,8-9H2,1-3H3 9-hydroxy-5-(3,4,5-trimethoxyphenyl)-3,5,5a,8,8a,9-hexahydro-[2]benzofuro[6,5-f][1,2]benzodioxol-6-one 414.13 45358776 BXGC0025535 Foliasalacioside F C24H42O11 DWLFFQXZOCCORJ-ZAQCJQBRSA-N C[C@H](CCC1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13-,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 506.27 101843548 BXGC0025536 n.a C36H46O7 UTIQDNPUHSAVDN-KTVNHNGNSA-N CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(=C/C=C/C=C/C=C/2\OC(=O)C(=C2)/C=C/[C@]23O[C@]3(C)C[C@H](CC2(C)C)O)/C)[C@](C1)(C)O InChI=1S/C36H46O7/c1-24(15-16-30-32(3,4)22-29(41-25(2)37)23-34(30,7)40)13-11-9-10-12-14-28-19-26(31(39)42-28)17-18-36-33(5,6)20-27(38)21-35(36,8)43-36/h9-15,17-19,27,29,38,40H,20-23H2,1-8H3/b11-9+,12-10+,18-17+,24-13+,28-14-/t16-,27-,29-,34+,35+,36-/m0/s1 590.32 BXGC0025537 Piloselloidone C18H24O3 IIPPDPOVKMGPAU-UHFFFAOYSA-N CC(CC(=O)c1cc(cc(c1O)CC=C(C)C)C(=O)C)C InChI=1S/C18H24O3/c1-11(2)6-7-14-9-15(13(5)19)10-16(18(14)21)17(20)8-12(3)4/h6,9-10,12,21H,7-8H2,1-5H3 1-[5-acetyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one 288.17 5320591 BXGC0025538 n.a C6H12O6 CDAISMWEOUEBRE-JMVOWJSSSA-N O[C@@H]1[C@H](O)[C@H](O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+ 180.06 BXGC0025539 n.a C32H50O5 UNLCDDLRZDCHNJ-CQQYDWTJSA-N CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@@H](OC1=O)C)C)(C)CC)O InChI=1S/C32H50O5/c1-8-20(33)17-26(34)37-25-18-24-30(5)15-10-14-29(4,9-2)22(30)13-16-31(24,6)23-12-11-21-19(3)36-28(35)27(21)32(23,25)7/h19-20,22-25,33H,8-18H2,1-7H3/t19-,20-,22-,23-,24+,25-,29-,30-,31-,32+/m0/s1 514.37 BXGC0025540 n.a C60H102O28 LDIAQNKCRRXZCD-UJQRMWHLSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@ InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-53-48(78)43(73)40(70)31(84-53)23-79-51-46(76)41(71)36(66)27(19-61)80-51)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-54-49(44(74)38(68)29(21-63)82-54)87-55-50(45(75)39(69)30(22- 1270.66 BXGC0025541 secaubryenol C30H48O3 JFCYFLMAPFEZKC-RISGNIHZSA-N OCC(=C)[C@@H]1CC[C@@H]2[C@]3([C@]1(CCC(=O)O)C3)CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CCC=C(C)C)C)C InChI=1S/C30H48O3/c1-20(2)8-7-9-21(3)23-12-14-28(6)25-11-10-24(22(4)18-31)29(15-13-26(32)33)19-30(25,29)17-16-27(23,28)5/h8,21,23-25,31H,4,7,9-19H2,1-3,5-6H3,(H,32,33)/t21-,23-,24+,25+,27-,28+,29-,30+/m1/s1 456.36 16099423 CHEMBL552273 BXGC0025542 (3abeta,4R,6abeta,9abeta,9balpha)-3,6,9-Trismethylene-4alpha-(4-hydroxyphenylacetyloxy)-8alpha-(beta-D-glucopyranosyloxy)dodecahydroazuleno[4,5-b]furan-2-one C29H34O11 GJWZSERDLUJEOD-CLPOWKOCSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC3=C)OC(=O)Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H34O11/c1-12-8-19(37-21(32)9-15-4-6-16(31)7-5-15)23-14(3)28(36)40-27(23)22-13(2)18(10-17(12)22)38-29-26(35)25(34)24(33)20(11-30)39-29/h4-7,17-20,22-27,29-31,33-35H,1-3,8-11H2/t17-,18-,19+,20+,22-,23+,24+,25-,26+,27+,29+/m0/s1 [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 558.21 10076444 CHEMBL3622764 BXGC0025543 Bicyclo[7.7.0]hexadec-1(9)-ene C16H28 VDSRGLHRGHJFHU-UHFFFAOYSA-N C1CCCCCC2=C(C1)CCCCCCC2 InChI=1S/C16H28/c1-3-7-11-15-13-9-5-2-6-10-14-16(15)12-8-4-1/h1-14H2 bicyclo[7.7.0]hexadec-1(9)-ene 220.22 534882 BXGC0025544 Ningposide B C18H22O9 BCCVUXNXLHXLEU-GXUBFAJUSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)O[C@H]([C@@H]([C@H]2O)OC(=O)C)C)ccc1O InChI=1S/C18H22O9/c1-9-16(26-10(2)19)15(22)17(18(23)25-9)27-14(21)7-5-11-4-6-12(20)13(8-11)24-3/h4-9,15-18,20,22-23H,1-3H3/b7-5+/t9-,15+,16-,17+,18+/m0/s1 [(2R,3R,4R,5R,6S)-5-acetyloxy-2,4-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 382.13 5320176 BXGC0025545 methyl 5-hydroxy-4-oxopentanoate C6H10O4 RKMQRPYLPSKVNS-UHFFFAOYSA-N OCC(=O)CCC(=O)OC InChI=1S/C6H10O4/c1-10-6(9)3-2-5(8)4-7/h7H,2-4H2,1H3 methyl 5-hydroxy-4-oxopentanoate 146.06 10464455 BXGC0025546 n.a C32H54O4 HPQKOKRQWLFMFP-BWXKCMKGSA-N CC(=O)O[C@@H](C(O)(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C32H54O4/c1-20(9-12-26(28(5,6)35)36-21(2)33)22-13-15-30(8)24-11-10-23-27(3,4)25(34)14-16-31(23)19-32(24,31)18-17-29(22,30)7/h20,22-26,34-35H,9-19H2,1-8H3/t20-,22-,23-,24-,25+,26-,29-,30+,31-,32+/m1/s1 502.4 BXGC0025547 lepenine C22H33NO3 DHFGSUNKOXDUNF-CKBHOQPOSA-N CCN1CC2(C)CC[C@@H](C34[C@H]1[C@@H](C[C@@H]23)C12[C@H]4[C@@H](O)[C@@H](CC1)C(=C)[C@H]2O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15-,16-,17+,18+,19+,20?,21?,22?/m0/s1 359.25 194909 BXGC0025548 1Beta-P-Coumaroyloxypolygodial C24H28O5 OOBNDBQPMFZTTD-TWEQYNAUSA-N O=C[C@H]1C(=CC[C@@H]2[C@]1(C)[C@@H](CCC2(C)C)OC(=O)/C=C/c1ccc(cc1)O)C=O InChI=1S/C24H28O5/c1-23(2)13-12-21(24(3)19(15-26)17(14-25)7-10-20(23)24)29-22(28)11-6-16-4-8-18(27)9-5-16/h4-9,11,14-15,19-21,27H,10,12-13H2,1-3H3/b11-6+/t19-,20-,21+,24+/m0/s1 [(1R,4aS,8R,8aS)-7,8-diformyl-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 396.19 14241022 CHEMBL2333577 BXGC0025549 (5Z)-9,15-Dioxoprosta-5,8(12)-diene-1-oic acid methyl ester C21H32O4 YFFSCAMHLAKPHA-YVMONPNESA-N CCCCCC(=O)CCC1=C(C/C=C\CCCC(=O)OC)C(=O)CC1 InChI=1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8H,3-4,6-7,9-16H2,1-2H3/b8-5- methyl (Z)-7-[5-oxo-2-(3-oxooctyl)cyclopenten-1-yl]hept-5-enoate 348.23 21609756 BXGC0025550 Vierol C20H34O2 XZESVXVYTBMYCR-MCBVBLDDSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(C)O)C InChI=1S/C20H34O2/c1-17(13-21)8-4-9-18(2)15(17)7-10-20-11-14(5-6-16(18)20)19(3,22)12-20/h14-16,21-22H,4-13H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+/m1/s1 306.26 101297703 BXGC0025551 n.a C21H26O5 GTPIPDMTEBZKCI-QTCYRWPVSA-N CO[C@@H]([C@@H]([C@H](Cc1ccc2c(c1)OCO2)C)C)c1ccc(c(c1)OC)O InChI=1S/C21H26O5/c1-13(9-15-5-8-18-20(10-15)26-12-25-18)14(2)21(24-4)16-6-7-17(22)19(11-16)23-3/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14+,21-/m0/s1 358.18 BXGC0025552 Rotundioside G C47H76O16 LOMHITWHYXGWQO-SEUAUALZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H76O16/c1-22-30(51)33(54)36(63-40-37(34(55)32(53)24(19-48)60-40)62-38-35(56)31(52)23(49)20-57-38)39(59-22)61-29-11-12-43(6)25(42(29,4)5)9-13-44(7)26(43)10-14-47-27-17-41(2,3)15-16-46(27,21-58-47)28(50)18-45(44,47)8/h10,14,22-40,48-56H,9,11-13, 896.51 101234088 BXGC0025553 Vismiaquinone C21H20O5 FMUNWYQUOSZHBF-AATRIKPKSA-N COc1cc2c(c(c1/C=C/C(C)C)O)C(=O)c1c(C2=O)cc(cc1O)C InChI=1S/C21H20O5/c1-10(2)5-6-12-16(26-4)9-14-18(20(12)24)21(25)17-13(19(14)23)7-11(3)8-15(17)22/h5-10,22,24H,1-4H3/b6-5+ 1,8-dihydroxy-3-methoxy-6-methyl-2-[(E)-3-methylbut-1-enyl]anthracene-9,10-dione 352.13 5378723 CHEMBL455104 BXGC0025554 Tuberostemonine C22H33NO4 GYOGHROCTSEKDY-XVLXJZKVSA-N CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H]([C@H]2[C@@H]1OC(=O)[C@H]2C)C[C@H]3[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18-,19+,20+/m0/s1 375.24 11552547 BXGC0025555 5-O-p-Methoxy cinnamoyl scandoside methyl ester C27H32O13 VBHBNHXZBKWQNO-INOAYZDOSA-N OC[C@H]1O[C@@H](OC2OC=C(C3C2C(=CC3OC(=O)/C=C/c2ccc(cc2)OC)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O13/c1-35-15-6-3-13(4-7-15)5-8-19(30)38-17-9-14(10-28)20-21(17)16(25(34)36-2)12-37-26(20)40-27-24(33)23(32)22(31)18(11-29)39-27/h3-9,12,17-18,20-24,26-29,31-33H,10-11H2,1-2H3/b8-5+/t17?,18-,20?,21?,22-,23+,24-,26?,27+/m1/s1 methyl 7-(hydroxymethyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 564.18 5319420 BXGC0025556 n.a C48H34O33 MOXIBUYRLMGMJE-NIQONEKESA-N OC(=O)/C=C(\[C@@H]1[C@@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)/C(=O)O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@@H]([C@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67) 1138.1 BXGC0025557 [(3R)-6,4'-Dihydroxy-8-Methoxyhomoisoflavan C17H18O4 MLHPTAKYAJXRHC-GFCCVEGCSA-N COc1cc(O)cc2c1OC[C@@H](C2)Cc1ccc(cc1)O InChI=1S/C17H18O4/c1-20-16-9-15(19)8-13-7-12(10-21-17(13)16)6-11-2-4-14(18)5-3-11/h2-5,8-9,12,18-19H,6-7,10H2,1H3/t12-/m1/s1 (3R)-3-[(4-hydroxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-chromen-6-ol 286.12 44479222 CHEMBL1079193 BXGC0025558 24,24-Dimethyllanosta-9(11),25-dien-3beta-ol C32H54O QGFZRJUQPWGMGR-QJGROCIOSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CCC(C(=C)C)(C)C InChI=1S/C32H54O/c1-21(2)28(4,5)17-13-22(3)23-14-19-32(10)25-11-12-26-29(6,7)27(33)16-18-30(26,8)24(25)15-20-31(23,32)9/h15,22-23,25-27,33H,1,11-14,16-20H2,2-10H3/t22-,23-,25-,26+,27+,30-,31-,32+/m1/s1 (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 454.42 102504569 BXGC0025559 Claulansine H C19H19NO4 MQUWQKZFHAMFOL-UHFFFAOYSA-N O=Cc1cc2c(c(c1O)CC=C(C)C)[nH]c1c2cc(OC)c(c1)O InChI=1S/C19H19NO4/c1-10(2)4-5-12-18-14(6-11(9-21)19(12)23)13-7-17(24-3)16(22)8-15(13)20-18/h4,6-9,20,22-23H,5H2,1-3H3 2,7-dihydroxy-6-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde 325.13 57409552 CHEMBL2036039 BXGC0025560 Deoxycytidine Monophosphate C9H14N3O7P NCMVOABPESMRCP-SHYZEUOFSA-N O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(=N)nc1O InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate 307.06 13945 DB03798 DCM CHEMBL374699 BXGC0025561 5,7,8,4'-Tetrahydroxy-3,6-dimethoxyflavone C17H14O8 HGANUTRTBCXELR-UHFFFAOYSA-N COc1c(O)c(O)c2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)OC InChI=1S/C17H14O8/c1-23-16-10(19)9-11(20)17(24-2)14(7-3-5-8(18)6-4-7)25-15(9)12(21)13(16)22/h3-6,18-19,21-22H,1-2H3 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one 346.07 44260054 BXGC0025562 n.a C17H26O5 JCGMJARSAZGXHM-IOVDIWOASA-N CO[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O InChI=1S/C17H26O5/c1-9-13-14(20-4)16(3)10(2)12(18)7-6-11(16)8-17(13,21-5)22-15(9)19/h10-12,14,18H,6-8H2,1-5H3/t10-,11+,12-,14+,16+,17-/m0/s1 310.18 BXGC0025563 n.a C20H29ClO6 GDXCVSFALPNRCV-DZDBYSCMSA-N O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)[C@]([C@@H](Cl)C)(O)C)C1=C(C)C(=O)O[C@@H]1C2 InChI=1S/C20H29ClO6/c1-9-15-14(26-17(9)23)8-12-6-7-13(22)10(2)19(12,4)16(15)27-18(24)20(5,25)11(3)21/h10-14,16,22,25H,6-8H2,1-5H3/t10-,11-,12+,13-,14+,16+,19+,20-/m0/s1 400.17 BXGC0025564 Oxoanolobine C17H9NO4 ALNCSCLTBCGURW-UHFFFAOYSA-N Oc1ccc2c(c1)C(=O)c1c3c2c2OCOc2cc3ccn1 InChI=1S/C17H9NO4/c19-9-1-2-10-11(6-9)16(20)15-13-8(3-4-18-15)5-12-17(14(10)13)22-7-21-12/h1-6,19H,7H2 291.05 135985965 BXGC0025565 Magnolignan G C36H36O8 CFQAAUZIYSKGIK-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1c(CC(C(c2cc(O)c(c(c2)Oc2cccc(c2)CC=C)O)O)O)c(CC=C)cc(c1O)O InChI=1S/C36H36O8/c1-4-8-22-13-15-26(16-14-22)44-36-28(24(10-6-3)18-30(38)35(36)42)21-31(39)33(40)25-19-29(37)34(41)32(20-25)43-27-12-7-11-23(17-27)9-5-2/h4-7,11-20,31,33,37-42H,1-3,8-10,21H2 4-[3-[3,4-dihydroxy-5-(3-prop-2-enylphenoxy)phenyl]-2,3-dihydroxypropyl]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol 596.24 5319208 BXGC0025566 Galloyloxypaeoniflorin C30H32O16 UXLQQSZFSBGUNY-QHOIGUMUSA-N Oc1ccc(cc1)C(=O)OC[C@@]12[C@H]3O[C@]4([C@@H]1C[C@]2(O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@@](O3)(C4)C)O InChI=1S/C30H32O16/c1-27-10-29(40)18-8-30(27,28(18,26(45-27)46-29)11-42-23(38)12-2-4-14(31)5-3-12)44-25-22(37)21(36)20(35)17(43-25)9-41-24(39)13-6-15(32)19(34)16(33)7-13/h2-7,17-18,20-22,25-26,31-37,40H,8-11H2,1H3/t17-,18-,20-,21+,22-,25+,26-,27+,28+,29-, 648.17 71455849 CHEMBL2205289 BXGC0025567 saikosaponin C42H68O13 KYWSCMDFVARMPN-LCSVLAELSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,2 780.47 107793 CHEMBL3613719 BXGC0025568 Protoanemonin hydrate glucoside C11H16O8 JZQKZQUAXUPXEV-YMBNTVGMSA-N OC[C@H]1O[C@@H](OC2(C)C=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H16O8/c1-11(3-2-6(13)18-11)19-10-9(16)8(15)7(14)5(4-12)17-10/h2-3,5,7-10,12,14-16H,4H2,1H3/t5-,7-,8+,9-,10+,11?/m1/s1 5-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-2-one 276.08 11968858 BXGC0025569 n.a C51H86O23 PPMNSCKMFSOEQQ-QDXJARQQSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@]3([C@H](C2)CC[C@H]2[C@@H]3CC[C@@]3([C@H]2C[C@@H]2[C@H]3[C@@H](C)[C@](O2)(O)CC[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C InChI=1S/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)7 1066.56 BXGC0025570 OBLONGANOSIDE C C41H64O13 SPUDUDKXAYSWJF-YNGDLQNLSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O13/c1-20-9-14-41(36(50)54-35-33(49)31(47)30(46)24(17-42)52-35)16-15-39(5)22(28(41)21(20)2)7-8-26-37(3)12-11-27(53-34-32(48)29(45)23(44)18-51-34)38(4,19-43)25(37)10-13-40(26,39)6/h7,20,23-27,29-35,42-49H,8-19H2,1-6H3/t20-,23-,24-,25-,26-,27 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxy 764.43 16216647 CHEMBL2269906 BXGC0025571 sanggenol M C45H46O10 QPSHIEFJPZIFAL-XDUCGWBJSA-N CC(=CCCC1=C[C@@H](c2c(O)cc3c(c2O)C(=O)CC(O3)c2ccc(cc2O)O)[C@@H]([C@H](C1)c1ccc(cc1O)O)C(=O)c1ccc(c(c1)CC=C(C)C)O)C InChI=1S/C45H46O10/c1-23(2)6-5-7-25-16-32(30-13-11-28(46)19-35(30)49)41(44(53)27-10-15-34(48)26(18-27)9-8-24(3)4)33(17-25)42-37(51)22-40-43(45(42)54)38(52)21-39(55-40)31-14-12-29(47)20-36(31)50/h6,8,10-15,17-20,22,32-33,39,41,46-51,54H,5,7,9,16,21H2,1-4H3 2-(2,4-dihydroxyphenyl)-6-[(1R,5S,6R)-5-(2,4-dihydroxyphenyl)-6-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 746.31 44559956 CHEMBL450127 BXGC0025572 2-(6-Cyclopentylamino-Purin-9-Yl)-5-Methylsulfanylmethyl-Tetrahydro-Furan-3,4-Diol C16H23N5O3S IRSFOARXPSIPGE-XNIJJKJLSA-N CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1 InChI=1S/C16H23N5O3S/c1-25-6-10-12(22)13(23)16(24-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16-/m1/s1 (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol 365.15 10248282 81786 CHEMBL2113468 BXGC0025573 10-O-trans-p-Coumaroylasystasioside E C24H29ClO12 UNCYGAPGGIHSCE-WLBQHSACSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@](O)(COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]3O)Cl)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H29ClO12/c25-21-17(29)13-7-8-34-22(37-23-20(32)19(31)18(30)14(9-26)36-23)16(13)24(21,33)10-35-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,26-27,29-33H,9-10H2/b6-3+/t13-,14-,16-,17+,18-,19+,20-,21-,22+,23+,24-/m1/s1 [(1S,4aR,5S,6R,7S,7aS)-6-chloro-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 544.13 101938002 BXGC0025574 Olibanumol I C29H48O2 RCXANGLYPFOYKX-HMVHIDSYSA-N CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23+,24+,26+,27-,28+,29+/m0/s1 428.37 44233381 CHEMBL3109321 BXGC0025575 ohioensin H C23H16O5 QPKCEEFQPFTYIX-IJIZOXLDSA-N Oc1ccc2c(c1)c1c(O)cc(c3c1[C@H]1[C@H]2Oc2ccccc2[C@H]1CC3=O)O InChI=1S/C23H16O5/c24-10-5-6-12-13(7-10)19-16(26)9-17(27)21-15(25)8-14-11-3-1-2-4-18(11)28-23(12)20(14)22(19)21/h1-7,9,14,20,23-24,26-27H,8H2/t14-,20+,23+/m1/s1 372.1 44233687 CHEMBL562512 BXGC0025576 4-Amorphen-11-ol C15H26O QNNGQKOUWYCKEY-ZOBORPQBSA-N CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(O)(C)C InChI=1S/C15H26O/c1-10-5-7-12-11(2)6-8-14(13(12)9-10)15(3,4)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12+,13+,14-/m1/s1 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propan-2-ol 222.2 11020497 BXGC0025577 n.a C15H24O3 KVTLNGYYQZVFIT-HTUGSXCWSA-N C[C@@H]1CC[C@]([C@@H]2[C@H]1CCC(=C2)C(=O)O)(O)C(C)C InChI=1S/C15H24O3/c1-9(2)15(18)7-6-10(3)12-5-4-11(14(16)17)8-13(12)15/h8-10,12-13,18H,4-7H2,1-3H3,(H,16,17)/t10-,12+,13+,15+/m1/s1 252.17 BXGC0025578 n.a C22H27NO9 NVHVNOCMXAHWMA-JXXVXVCISA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C=C3[C@@H]4[C@@H]2c2cc5OCOc5cc2CN4CC3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H27NO9/c24-7-15-18(26)19(27)20(28)22(31-15)32-21-12(25)3-9-1-2-23-6-10-4-13-14(30-8-29-13)5-11(10)16(21)17(9)23/h3-5,12,15-22,24-28H,1-2,6-8H2/t12-,15+,16-,17+,18+,19-,20+,21+,22-/m0/s1 449.17 BXGC0025579 Isodopharicin C C23H34O5 VAXDNENIVKCKGW-KJGTUTIFSA-N OC[C@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC[C@]13[C@H]2[C@@H](OC(=O)C)C[C@](C1)(C(=C)C3=O)O)C InChI=1S/C23H34O5/c1-13-6-8-20(4)17(21(13,5)12-24)7-9-22-11-23(27,14(2)19(22)26)10-16(18(20)22)28-15(3)25/h13,16-18,24,27H,2,6-12H2,1,3-5H3/t13-,16+,17+,18+,20-,21-,22-,23+/m1/s1 390.24 101617536 BXGC0025580 Sinapyl 9-O-(6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside) C22H32O13 AZWYALFKHJLDEH-AFDHUBDESA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H32O13/c1-30-12-6-11(7-13(31-2)15(12)24)4-3-5-32-20-18(27)17(26)16(25)14(35-20)8-33-21-19(28)22(29,9-23)10-34-21/h3-4,6-7,14,16-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,16-,17+,18-,19+,20-,21-,22-/m1/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol 504.18 11386564 CHEMBL519405 BXGC0025581 TCMDC-138525 C21H23NO5 SQAYCDKOCYEIQZ-AWEZNQCLSA-N COc1c(OC)cc2c(c1OC)C[C@H]1c3c2c2OCOc2cc3CCN1C InChI=1S/C21H23NO5/c1-22-6-5-11-7-16-20(27-10-26-16)18-12-9-15(23-2)21(25-4)19(24-3)13(12)8-14(22)17(11)18/h7,9,14H,5-6,8,10H2,1-4H3/t14-/m0/s1 369.16 1549362 CHEMBL546282 BXGC0025582 7,3',4'-Tri-O-Methylluteolin C18H16O6 HIXDQWDOVZUNNA-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC InChI=1S/C18H16O6/c1-21-11-7-12(19)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)16(6-10)23-3/h4-9,19H,1-3H3 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one 328.09 5272653 84981 CHEMBL468876 BXGC0025583 (Stigmast-5-en-3beta-yl) 6-O-stearoyl-beta-D-glucopyranoside C53H94O7 WHXVFRBDLSVIIH-RUCVJHJTSA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H94O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h27,37-39,41-46,48-51,55-57H,8-26,28-36H2,1-7H3/t3 [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate 842.7 53326868 CHEMBL1643087 BXGC0025584 Taxinine B C37H44O11 SLJNSLIEGINNEE-UWUOQQJISA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C(C(=O)C[C@@H]([C@H]2OC(=O)C)C1(C)C)C InChI=1S/C37H44O11/c1-19-27(42)17-26-33(45-22(4)39)32-20(2)28(48-30(43)16-15-25-13-11-10-12-14-25)18-29(44-21(3)38)37(32,9)35(47-24(6)41)34(46-23(5)40)31(19)36(26,7)8/h10-16,26,28-29,32-35H,2,17-18H2,1,3-9H3/b16-15+/t26-,28-,29-,32-,33+,34+,35-,37+/m0/s1 664.29 10055179 CHEMBL308259 BXGC0025585 n.a C46H72O19 FYZJDJAKMQCQKL-HVBQHTBQSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H72O19/c1-19(17-58-41-37(55)36(54)34(52)30(16-47)62-41)9-12-46(57)20(2)32-29(65-46)15-27-25-8-7-23-13-24(49)14-31(45(23,6)26(25)10-11-44(27,32)5)63-43-40(39(61-22(4)48)28(50)18-59-43)64-42-38(56)35(53)33(51)21(3)60-42/h7,20-21,24-43,47,49-57H, 928.47 BXGC0025586 Brasillixanthone C23H20O6 SVAULSXFOCUPQP-UHFFFAOYSA-N Oc1cc2oc3c4C=CC(Oc4cc(c3c(=O)c2c2c1OC(C)(C)C=C2)O)(C)C InChI=1S/C23H20O6/c1-22(2)7-5-11-15(28-22)9-13(24)18-19(26)17-12-6-8-23(3,4)29-20(12)14(25)10-16(17)27-21(11)18/h5-10,24-25H,1-4H3 392.13 11668301 BXGC0025587 (-)-Citronellal C10H18O NEHNMFOYXAPHSD-JTQLQIEISA-N O=CC[C@H](CCC=C(C)C)C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1 (3S)-3,7-dimethyloct-6-enal 154.14 443157 CHEMBL2426622 BXGC0025588 Chrysoeriol 7-neohesperidoside C28H32O15 LGOQXEQWOCSLEC-CYZBKYQRSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-16(41-18(20)7-12)11-3-4-13(30)17(5-11)38-2/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 608.17 44593486 50250469 CHEMBL447820 BXGC0025589 n.a C21H20O11 JPUKWEQWGBDDQB-QVHTVSSGSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17-,18-,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 12358426 BXGC0025590 dehydroabietylamine C20H31N JVVXZOOGOGPDRZ-UHFFFAOYSA-N NCC1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3 (1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanamine 285.25 106831 CHEMBL1738979 BXGC0025591 trimethyl[?]diol C15H26O2 SFJOMLIUSIKKRA-UHFFFAOYSA-N OC1CCC2(CC1(C)CCC1C2CC1(C)C)O InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3 238.19 495836 BXGC0025592 n.a C6H8S2 NLHCAGKOLUBCBZ-LURJTMIESA-N C=C[C@H]1CC=CSS1 InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-3,5-6H,1,4H2/t6-/m0/s1 144.01 BXGC0025593 phellodendrine C20H23NO4 RBBVPNQTBKHOEQ-BJQOMGFOSA-O COc1cc2C[N+]3(C)CCc4c([C@@H]3Cc2cc1O)cc(c(c4)OC)O InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21?/m0/s1 (13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol 342.17 59819 BXGC0025594 n.a C23H24O3 LJVSFZWRHGCGBU-GYUHOMOYSA-N C#C/C=C\CCC[C@H](/C=C\C#CC#CCCCC#CC#C[C@H](CO)O)O InChI=1S/C23H24O3/c1-2-3-4-12-15-18-22(25)19-16-13-10-8-6-5-7-9-11-14-17-20-23(26)21-24/h1,3-4,16,19,22-26H,5,7,9,12,15,18,21H2/b4-3-,19-16-/t22-,23-/m1/s1 348.17 BXGC0025595 n.a C27H34O14 JCVAJYVLSZBGRV-HNZGGSDQSA-N OC[C@@H]1O[C@H](OCCc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)COC(=O)c1ccc(c(c1)OC)O InChI=1S/C27H34O14/c1-36-18-10-15(4-7-17(18)30)24(34)38-12-27(35)13-39-26(23(27)33)41-22-21(32)20(31)19(11-28)40-25(22)37-9-8-14-2-5-16(29)6-3-14/h2-7,10,19-23,25-26,28-33,35H,8-9,11-13H2,1H3/t19-,20-,21+,22-,23+,25-,26+,27-/m0/s1 582.19 BXGC0025596 (25R)-3beta-[2-O-(alpha-L-Rhamnopyranosyl)-4-O-(beta-D-glucopyranosyl)-beta-D-galactopyranosyloxy]-5alpha-spirostan-2alpha-ol C45H74O18 JAZQCVQBFDSLCR-FOCIPAOBSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-40-35(53)33(51)31(49)20(3)57-40)37(55)38(29(16-47)60-42)61-41-36(54)34(52)32(50)28(15-46)59-41/h18-42,46-55H,6-17H2,1-5H3/t 902.49 71717083 CHEMBL2337722 BXGC0025597 chiisanogenin C30H44O5 BYCBJBLIOKGBPB-YQIBJACNSA-N O=C1O[C@@H]2C[C@@H]3[C@H]4[C@@H](CC[C@@]4(CC[C@]3([C@]3([C@H]2[C@]([C@@H](C1)O)(C)[C@@H](CC3)C(=C)C)C)C)C(=O)O)C(=C)C InChI=1S/C30H44O5/c1-16(2)18-8-11-30(26(33)34)13-12-27(5)20(24(18)30)14-21-25-28(27,6)10-9-19(17(3)4)29(25,7)22(31)15-23(32)35-21/h18-22,24-25,31H,1,3,8-15H2,2,4-7H3,(H,33,34)/t18-,19-,20+,21+,22+,24+,25-,27+,28+,29+,30-/m0/s1 484.32 21636080 BXGC0025598 2,3,9,10-Tetramethoxy-13-methyl-5,6-dihydro-8H-dibenzo[a,g]quinolizine-8-one C22H23NO5 YCRTZNIBHAKZMT-UHFFFAOYSA-N COc1cc2CCn3c(c2cc1OC)c(C)c1c(c3=O)c(OC)c(cc1)OC InChI=1S/C22H23NO5/c1-12-14-6-7-16(25-2)21(28-5)19(14)22(24)23-9-8-13-10-17(26-3)18(27-4)11-15(13)20(12)23/h6-7,10-11H,8-9H2,1-5H3 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one 381.16 10362429 BXGC0025599 n.a C27H42O8 OLZQPRLALKGOBH-JFTXAMKCSA-N CC(=O)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)C)O[C@]([C@H]1CCC(=CC1)C)(CCC=C(C)C)C InChI=1S/C27H42O8/c1-16(2)10-9-15-27(8,22-13-11-17(3)12-14-22)35-26-25(34-21(7)30)24(33-20(6)29)23(18(4)31-26)32-19(5)28/h10-11,18,22-26H,9,12-15H2,1-8H3/t18-,22-,23+,24+,25-,26+,27+/m1/s1 494.29 BXGC0025600 intybin C23H22O7 QCDLLIUTDGNCPO-AEMJNJESSA-N O=C(Cc1ccc(cc1)O)OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)O InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3/t16-,20+,21-,22-/m0/s1 [(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate 410.14 174863 BXGC0025601 Aloeresin D C29H32O11 OUGNWRCWQLUXHX-ACWXGELRSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(OC)cc(c2c1oc(C[C@H](O)C)cc2=O)C InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21-,25-,26+,28+,29-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 556.19 14211225 BXGC0025602 Beta-Amyrin Acetate C32H52O2 UMRPOGLIBDXFNK-ZYGITSNFSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1 [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate 468.4 92156 50260203 CHEMBL489760 BXGC0025603 [(9R,10R)-10-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate C21H22O7 XGPBRZDOJDLKOT-YRCPKEQFSA-N C/C=C(\C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1 [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate 386.14 9821539 CHEMBL1378488 BXGC0025604 n.a C21H18O13 LOJXBHNAFUDMIQ-RQOBALISSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC(=O)[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21(31)19-15(28)14(27)16(29)20(30)34-19/h1-5,14-16,19-20,22-25,27-30H/t14-,15-,16+,19-,20+/m0/s1 478.07 BXGC0025605 Isolaserpitin C19H20O6 KJWFOHVSTFGWGZ-YCDQCDSPSA-N C/C=C(\C(=O)O[C@@H]1[C@H](O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C19H20O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,15,17,21H,1-4H3/b10-5-/t15-,17-/m1/s1 [(9R,10R)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate 344.13 11244847 CHEMBL463449 BXGC0025606 n.a C31H52O3 JNBXFMZRLMUARI-VZKLOPJISA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@]2(C)CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C InChI=1S/C31H52O3/c1-25(2)22-12-19-30(8)27(5)15-10-21(29(7)17-14-24(34-29)26(3,4)33)20(27)11-18-31(30,9)28(22,6)16-13-23(25)32/h20-22,24,33H,10-19H2,1-9H3/t20-,21+,22+,24-,27-,28+,29+,30+,31-/m1/s1 472.39 BXGC0025607 n.a C26H28O4 HIFBEHOCUHYLOD-JYSHFMIGSA-N COc1cc2O[C@@](C)(CCC=C(C)C)C=Cc2c(c1C(=O)/C=C/c1ccccc1)O InChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-22(30-26)17-23(29-4)24(25(20)28)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3/b13-12+/t26-/m0/s1 404.2 BXGC0025608 27-Hydroxymangiferolic acid C30H48O4 YWPLTMNXKKXXII-HJTGRKLOSA-N OC/C(=C\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)/C(=O)O InChI=1S/C30H48O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-24,31-32H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 472.36 45269256 CHEMBL561188 BXGC0025609 n.a C21H32O11 FYLXQAYYBFZLSK-LXSUFIHRSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@@H]1O[C@@H]([C@@H](O1)C)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H32O11/c1-5-11-12(6-15-29-9(2)10(3)30-15)13(19(26)27-4)8-28-20(11)32-21-18(25)17(24)16(23)14(7-22)31-21/h5,8-12,14-18,20-25H,1,6-7H2,2-4H3/t9-,10+,11-,12+,14-,15-,16-,17+,18-,20+,21+/m1/s1 460.19 BXGC0025610 n.a C60H92O24 SMIJXBQYVLCQKR-TZICTXHBSA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]3(O)CC[ InChI=1S/C60H92O24/c1-28-50(81-45-24-38(72-8)52(30(3)76-45)83-44-23-37(64)51(29(2)75-44)82-46-25-39(73-9)53(31(4)77-46)84-55-49(67)48(66)47(65)40(27-61)79-55)36(63)22-43(74-28)78-35-16-17-56(6)34(21-35)15-18-59(70)41(56)26-42(80-54(68)33-13-11-10-12-14-33 [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan- 1196.6 24865556 BXGC0025611 n.a C40H36O28 GYYSTLOTWJJMMH-ACNPYDACSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@@H]([C@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)OC[C@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)c(c3O)O)O)O InChI=1S/C40H36O28/c41-12-1-8(2-13(42)21(12)45)35(57)68-40-32(56)34-26(50)18(66-40)7-62-36(58)9-3-14(43)22(46)27(51)19(9)20-10(38(60)67-34)5-16(24(48)28(20)52)64-33-11(4-15(44)23(47)30(33)54)37(59)63-6-17-25(49)29(53)31(55)39(61)65-17/h1-5,17-18,25-26,29, 964.14 BXGC0025612 (-)-alpha-Thujene C10H16 KQAZVFVOEIRWHN-NXEZZACHSA-N CC1=CC[C@]2([C@@H]1C2)C(C)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1 (5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene 136.13 637518 BXGC0025613 Avermectin B2b C47H72O15 ZPAKHHSWIYDSBJ-YAGODIQJSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C[C@H](O)[C@@H]([C@H](O2)C(C)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C47H72O15/c1-23(2)41-27(6)34(48)21-46(62-41)20-32-17-31(61-46)15-14-25(4)42(24(3)12-11-13-30-22-55-44-39(49)26(5)16-33(45(51)58-32)47(30,44)52)59-38-19-36(54-10)43(29(8)57-38)60-37-18-35(53-9)40(50)28(7)56-37/h11-14,16,23-24,27-29,31-44,48-50,52H 876.49 11953974 BXGC0025614 n.a C40H32O23 KBVKYXGJABWIOL-DXIDKTLJSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](O)[C@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O InChI=1S/C40H32O23/c41-16-2-1-12(3-17(16)42)29(51)27-18(43)10-19(44)28(34(27)56)35-37(63-40(59)15-8-24(49)32(54)25(50)9-15)36(62-39(58)14-6-22(47)31(53)23(48)7-14)33(55)26(61-35)11-60-38(57)13-4-20(45)30(52)21(46)5-13/h1-10,26,33,35-37,41-50,52-56H,11H2/t 880.13 BXGC0025615 Awabukinol C15H24O KOMASUWOXAIAJL-HZSPNIEDSA-N CC1=CC[C@@H]2[C@@H]1C[C@@H](CCC2=C)C(O)(C)C InChI=1S/C15H24O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h6,12-14,16H,1,5,7-9H2,2-4H3/t12-,13+,14-/m1/s1 2-[(3aS,5R,8aR)-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]propan-2-ol 220.18 10656574 BXGC0025616 senkirkine C19H27NO6 HPDHKHMHQGCNPE-QLJRNOHWSA-N C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15-,19-/m1/s1 (1R,4Z,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione 365.18 5281752 CHEMBL470059 BXGC0025617 Aureusidin C15H10O6 WBEFUVAYFSOUEA-PQMHYQBVSA-N Oc1cc2O/C(=C\c3ccc(c(c3)O)O)/C(=O)c2c(c1)O InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one 286.05 5281220 50439491 CHEMBL593229 BXGC0025618 n.a C21H29NO2 DVNLHTZKGDRVIN-BLGXARGNSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1[C@@H](O)C[C@@H]3[C@@H](NC2)C)C InChI=1S/C21H29NO2/c1-12-17-10-18(24)19-15-4-3-13-9-14(23)5-7-20(13,2)16(15)6-8-21(17,19)11-22-12/h5,7,9,12,15-19,22,24H,3-4,6,8,10-11H2,1-2H3/t12-,15+,16-,17+,18-,19+,20-,21-/m0/s1 327.22 BXGC0025619 Pyropheophorbide A C33H34N4O3 IEGUQQKIFBYXLG-CDIXLCFRSA-N CCC1=C(C)C2=N/C/1=C\c1[nH]c3c(c1C)C(=O)C/C/3=C\1/N=C(/C=c/3\[nH]/c(=C\2)/c(C=C)c3C)[C@H]([C@@H]1CCC(=O)O)C InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21- 534.26 CHEMBL520220 BXGC0025620 Dihydrosolidagenone C20H30O3 WXYNTLLTMHKJLZ-PEFDPPPMSA-N O=C1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCc1cocc1 InChI=1S/C20H30O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11,13-14,17,22H,5-6,8-10,12H2,1-4H3/t14-,17+,19+,20-/m1/s1 (3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one 318.22 101717490 BXGC0025621 aureusidin-6-olate C15H10O6 WBEFUVAYFSOUEA-PQMHYQBVSA-M [O-]c1cc2O/C(=C\c3ccc(c(c3)O)O)/C(=O)c2c(c1)O InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1/b13-4- 4-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-2-hydroxyphenolate 285.04 49852315 BXGC0025622 3',5'-Dimethoxybiphenyl-4-ol C14H14O3 XVRLLKKLNLKAHR-UHFFFAOYSA-N COc1cc(OC)cc(c1)c1ccc(cc1)O InChI=1S/C14H14O3/c1-16-13-7-11(8-14(9-13)17-2)10-3-5-12(15)6-4-10/h3-9,15H,1-2H3 230.09 46879743 CHEMBL1080659 BXGC0025623 14-Deoxy-11,12-didehydroandrographiside C26H38O9 MWGVWTQBNFFGTG-XCMZMCRNSA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3/C=C/C2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H38O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h5-6,9,16-22,24,27-31H,1,4,7-8,10-13H2,2-3H3/b6-5+/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 494.25 44575271 CHEMBL482238 BXGC0025624 n.a C27H22O18 JYPJJOONMBTTAR-LUOGNMCTSA-N O[C@@H]([C@@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@@H]1[C@H](O)c3c(O)c(c2O)O)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17+,21-,23+,24-/m1/s1 634.08 BXGC0025625 Gardenoside C17H24O11 XJMPAUZQVRGFRE-PQUWTMGJSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2[C@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7?,9-,10?,11-,12+,13-,15+,16+,17-/m1/s1 methyl (1S,7S)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 404.13 44202881 CHEMBL2133850 BXGC0025626 1-methoxy-1,2-butadiene C5H8O NMVZYNYULBGMRI-UHFFFAOYSA-N COC=C=CC InChI=1S/C5H8O/c1-3-4-5-6-2/h3,5H,1-2H3 1-methoxybuta-1,2-diene 84.06 57109763 BXGC0025627 n.a C53H90O23 WYDXNORWTMCOBI-BSINIAIQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CC[C@@H](C(=C)C)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C53H90O23/c1-22(2)24(56)10-16-53(8,76-47-43(68)39(64)37(62)29(73-47)21-70-45-41(66)34(59)26(58)20-69-45)23-9-14-52(7)33(23)25(57)17-31-50(5)13-12-32(49(3,4)30(50)11-15-51(31,52)6)74-48-44(40(65)36(61)28(19-55)72-48)75-46-42(67)38(63)35(60)27(18-5 1094.59 BXGC0025628 Daechuine S8-1 C34H53N5O6 JNBWNLPBFQTODE-OWBHPGMISA-N COc1ccc2cc1/C=C\N=C(O)C(CC(C)C)N=C(C1C(O2)CCN1C(=O)C(N=C(C(N(C)C)CC(C)C)O)CC(C)C)O InChI=1S/C34H53N5O6/c1-20(2)16-25-31(40)35-14-12-23-19-24(10-11-28(23)44-9)45-29-13-15-39(30(29)33(42)36-25)34(43)26(17-21(3)4)37-32(41)27(38(7)8)18-22(5)6/h10-12,14,19-22,25-27,29-30H,13,15-18H2,1-9H3,(H,35,40)(H,36,42)(H,37,41)/b14-12- 627.4 102155153 BXGC0025629 EPISTEPHANINE C37H38N2O6 ZKHQJCUUEXSGCM-GDLZYMKVSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2C(=NCCc2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C InChI=1S/C37H38N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-23-8-11-30(40-2)32(18-23)44-26-9-6-22(7-10-26)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,29H,12-17H2,1-5H3/t29-/m1/s1 606.27 5317122 CHEMBL2063775 BXGC0025630 n.a C31H38O19 MUCUIHCGTAAHEM-GTVSVCCXSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1OC[C@@]([C@H]1O)(O)CO[C@H]1O[C@@H]([C@H]([C@H]1O)O)CO InChI=1S/C31H38O19/c32-7-19-22(38)24(40)26(50-30-27(42)31(43,10-45-30)9-44-28-25(41)23(39)20(8-33)48-28)29(49-19)46-12-4-15(36)21-16(37)6-17(47-18(21)5-12)11-1-2-13(34)14(35)3-11/h1-5,17,19-20,22-30,32-36,38-43H,6-10H2/t17-,19+,20-,22-,23-,24-,25-,26+,27+ 714.2 BXGC0025631 n.a C27H32O13 USDAEECLIDISNL-IPOZFMEPSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)ccc2c3c(OC)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O13/c1-36-16-8-14(38-27-25(35)23(33)21(31)18(10-29)40-27)7-12-3-2-11-6-13(4-5-15(11)19(12)16)37-26-24(34)22(32)20(30)17(9-28)39-26/h2-8,17-18,20-35H,9-10H2,1H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 564.18 BXGC0025632 Prelunularic acid C15H16O5 DWEBKCDBKMCKDE-LBPRGKRZSA-N O[C@H]1CC(=C(C(=O)C1)C(=O)O)CCc1ccc(cc1)O InChI=1S/C15H16O5/c16-11-5-2-9(3-6-11)1-4-10-7-12(17)8-13(18)14(10)15(19)20/h2-3,5-6,12,16-17H,1,4,7-8H2,(H,19,20)/t12-/m0/s1 (4S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxocyclohexene-1-carboxylic acid 276.1 100988753 BXGC0025633 n.a C23H28N2O7S GSAFLXQFFAEFGE-UHJJRLFFSA-N CO/C=C(\[C@@H]1[C@H](CC)CN2C(=C3N=c4c(=C3CC2)c(OC)ccc4)[C@H]1S(=O)(=O)O)/C(=O)OC InChI=1S/C23H28N2O7S/c1-5-13-11-25-10-9-14-19-16(7-6-8-17(19)31-3)24-20(14)21(25)22(33(27,28)29)18(13)15(12-30-2)23(26)32-4/h6-8,12-13,18,22H,5,9-11H2,1-4H3,(H,27,28,29)/b15-12+/t13-,18+,22+/m1/s1 (1S,2S,3S)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-1-sulfonate 476.16 10552557 BXGC0025634 eriocitrin C27H32O15 OMQADRGFMLGFJF-NWLFJQGFSA-N O[C@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(c(c2)O)O)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 596.17 53486247 BXGC0025635 punicalagin C48H28O30 ZJVUMAFASBFUBG-UYMKNUMKSA-N OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3- 1084.07 44584733 BXGC0025636 Flemichin D C25H26O6 DFVFCZXJTRKRPI-FQEVSTJZSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1ccc(cc1O)O)C InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(17)21)15-8-6-14(26)11-18(15)27/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1 (8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 422.17 124344 CHEMBL550565 BXGC0025637 acetylcorynoline C23H23NO6 PUHCFWFODBLSAP-WWNPGLIZSA-N CC(=O)O[C@H]1Cc2cc3OCOc3cc2[C@@H]2[C@@]1(C)c1ccc3c(c1CN2C)OCO3 InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1 409.15 177015 CHEMBL4129674 BXGC0025638 (2S,3R,4E,8E)-1-(beta-D-Glucopyranosyloxy)-2-[[(2R)-2-hydroxymyristoyl]amino]-4,8-octadecadiene-3-ol C38H71NO9 DSCPFMRUDHIMNW-HPPZJRNTSA-N CCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C38H71NO9/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(41)30(29-47-38-36(45)35(44)34(43)33(28-40)48-38)39-37(46)32(42)27-25-23-21-18-14-12-10-8-6-4-2/h17,19,24,26,30-36,38,40-45H,3-16,18,20-23,25,27-29H2,1-2H3,(H,39,46)/b19-17+,26-24+/t30-,31+,32+ (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]tetradecanamide 685.51 10818374 BXGC0025639 7-Methoxychroman-2-one C10H10O3 JHGVLAHJJNKSAW-UHFFFAOYSA-N COc1ccc2c(c1)OC(=O)CC2 InChI=1S/C10H10O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2,4,6H,3,5H2,1H3 7-methoxy-3,4-dihydrochromen-2-one 178.06 12389837 BXGC0025640 triptogelin C-1 C28H36O9 BGJHHQRHKDDKIR-OKPVOZINSA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)C)C(O2)(C)C InChI=1S/C28H36O9/c1-15-13-21(33-16(2)29)24(35-18(4)31)27(7)22(36-25(32)19-11-9-8-10-12-19)14-20-23(34-17(3)30)28(15,27)37-26(20,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1 516.24 10459206 CHEMBL521803 BXGC0025641 4',5,7-Trihydroxy-6-[2-O-(2-O-acetyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]flavone C29H32O15 LZJPVHFGHOYXRZ-HVEVQSOCSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C29H32O15/c1-10-21(35)24(38)28(41-11(2)31)29(40-10)44-27-25(39)22(36)18(9-30)43-26(27)20-15(34)8-17-19(23(20)37)14(33)7-16(42-17)12-3-5-13(32)6-4-12/h3-8,10,18,21-22,24-30,32,34-39H,9H2,1-2H3/t10-,18+,21-,22+,24+,25-,26-,27+,28+,29-/m0/s1 [(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate 620.17 101103838 BXGC0025642 n.a C32H51NO9 KBTBHGPSEWACMW-UQTBZQPJSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@H]([C@H]3[C@H]1[C@](C)(O)[C@H]1N(C3)C[C@H](CC1)C)C[C@]13[C@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)C InChI=1S/C32H51NO9/c1-6-16(3)27(37)41-24-23-17(14-33-13-15(2)7-8-21(33)29(23,5)38)18-12-30-25(31(18,39)26(24)36)19(34)11-20-28(30,4)10-9-22(35)32(20,40)42-30/h15-26,34-36,38-40H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26-,28-,29+,30+,31- 593.36 BXGC0025643 Diploicin C16H10Cl4O5 AXZCNBVMHHTPKA-UHFFFAOYSA-N COc1c(Cl)c2OC(=O)c3c(Oc2c(c1Cl)C)c(Cl)c(c(c3C)Cl)O InChI=1S/C16H10Cl4O5/c1-4-6-13(9(19)11(21)7(4)17)24-12-5(2)8(18)14(23-3)10(20)15(12)25-16(6)22/h21H,1-3H3 2,4,8,10-tetrachloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one 421.93 68244 CHEMBL1079645 BXGC0025644 Orixanone B C17H19NO4 BMCQLKYNTFQTRN-UHFFFAOYSA-N COc1c(CC(=O)C(=C)C)c(=O)n(c2c1cccc2OC)C InChI=1S/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3 4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)quinolin-2-one 301.13 11243539 BXGC0025645 Cosmosiin 6''-(Z)-P-Coumarate C30H26O12 WPQRDUGBKUNFJW-SVZMWWRJSA-N O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C\c1ccc(cc1)O InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-13,24,27-33,36-38H,14H2/b10-3-/t24-,27-,28+,29-,30-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 578.14 16109837 CHEMBL3597473 BXGC0025646 Bicyclo[4.2.0]oct-1-ene, exo-7-[(1E)-propenyl]- C11H16 SNPMSYLGYWTIEZ-GORDUTHDSA-N C/C=C/C1CC2=CCCCC12 InChI=1S/C11H16/c1-2-5-9-8-10-6-3-4-7-11(9)10/h2,5-6,9,11H,3-4,7-8H2,1H3/b5-2+ 8-[(E)-prop-1-enyl]bicyclo[4.2.0]oct-5-ene 148.13 5368398 BXGC0025647 n.a C28H32O16 LVRWOUXRNRBDNV-VFWQDFNNSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-14(31)6-11(39-2)7-15(17)42-25(26)10-3-4-12(29)13(30)5-10/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m0/s1 624.17 BXGC0025648 Alpha-Terthienyl C12H8S3 KXSFECAJUBPPFE-UHFFFAOYSA-N c1csc(c1)c1ccc(s1)c1cccs1 InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H 2,5-dithiophen-2-ylthiophene 247.98 65067 CHEMBL90017 BXGC0025649 cis-.alpha.-Bergamotene C15H24 YMBFCQPIMVLNIU-ZYOSVBKOSA-N CC(=CCCC1(C)[C@H]2CC=C([C@@H]1C2)C)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m0/s1 (1S,5S)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene 204.19 6428986 BXGC0025650 Linarin isovalerate C33H40O14 XTNBCPZIKSLOPV-OUXAGTHQSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)CC(C)C)O)C[C@@H]([C@H]1O)O InChI=1S/C33H40O14/c1-15(2)9-26(37)47-31-28(38)16(3)43-32(30(31)40)42-14-20-11-23(36)29(39)33(45-20)44-19-10-21(34)27-22(35)13-24(46-25(27)12-19)17-5-7-18(41-4)8-6-17/h5-8,10,12-13,15-16,20,23,28-34,36,38-40H,9,11,14H2,1-4H3/t16-,20-,23-,28-,29+,30+,31+,3 [(2R,3R,4R,5S,6S)-2-[[(2S,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-methylbutanoate 660.24 5319030 BXGC0025651 n.a C38H44O12 CYRMZKDAMYRFBO-JPJVQESOSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C)O InChI=1S/C38H44O12/c1-8-36(6)19-24(49-32(43)22-15-11-9-12-16-22)27-37(7)28(25(41)31(48-21(3)40)38(27,46)34(36)45)35(4,5)29(47-20(2)39)26(42)30(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,36+,37-,38- 692.28 BXGC0025652 n.a C19H26O5 YADOGSYJSKDJQI-IBGZPJMESA-N CC(CC(=O)OCc1ccc(c(c1)OC(=O)C(C)C)[C@@]1(C)OC1)C InChI=1S/C19H26O5/c1-12(2)8-17(20)22-10-14-6-7-15(19(5)11-23-19)16(9-14)24-18(21)13(3)4/h6-7,9,12-13H,8,10-11H2,1-5H3/t19-/m0/s1 334.18 BXGC0025653 Koparin C16H12O6 SMOFGXHPWCTYQD-UHFFFAOYSA-N COc1ccc(c(c1O)O)c1coc2c(c1=O)ccc(c2)O InChI=1S/C16H12O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-7,17,19-20H,1H3 3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one 300.06 5318834 CHEMBL1354502 BXGC0025654 Karanjin C18H12O3S DBUYIOYCBUXFSH-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc1c2ccs1)c1ccccc1 InChI=1S/C18H12O3S/c1-20-18-15(19)13-7-8-14-12(9-10-22-14)17(13)21-16(18)11-5-3-2-4-6-11/h2-10H,1H3 3-methoxy-2-phenylthieno[2,3-h]chromen-4-one 308.05 5274465 BXGC0025655 Arecatannin C1 C45H38O18 MOJZMWJRUKIQGL-LKMJJRCWSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H, (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 866.21 9876038 BXGC0025656 (13E)-15-Hydroxylabda-8(20),13-dien-19-oic acid methyl ester C21H34O3 LPLVHEIZIMARCP-LCYMFIOTSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)\C InChI=1S/C21H34O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h11,17-18,22H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18+,20+,21-/m0/s1 methyl (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 334.25 14060410 BXGC0025657 3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno[4,5-B]Furan-2,7-Dione C15H18O3 BJPSSVHNEGMBDQ-UHFFFAOYSA-N CC1C(=O)OC2C1CCC(=C1C2C(=CC1=O)C)C InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3 3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione 246.13 291264 CHEMBL1322934 BXGC0025658 Vinblastine C46H58N4O9 JXLYSJRDGCGARV-CFWMRBGOSA-N COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9, 810.42 13342 DB00570 VLB 50012278 CHEMBL159 BXGC0025659 3'-O-Methyldiplacone C26H30O6 PMKNILHJZILHLN-AGBQBWRISA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-13,22,27-28,30H,5,7,10,14H2,1-4H3/b16-8+/t22-/m0/s1 (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 438.2 14539951 50380203 CHEMBL253152 BXGC0025660 Dehydroandrographolide C20H28O4 YIIRVUDGRKEWBV-UHFFFAOYSA-N OCC1(C)C(O)CCC2(C1CCC(=C)C2CC=C1C=COC1=O)C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3 3-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one 332.2 53394883 BXGC0025661 Kuwanon Z C34H26O10 HEAKAXOVOXEHND-NSCUHMNNSA-N Oc1ccc(c(c1)O)C12Oc3cc(/C=C/c4ccc(cc4O)O)cc(c3C3C2(O1)C1CC(C3=O)(C)Oc2c1ccc(c2)O)O InChI=1S/C34H26O10/c1-32-15-23(21-8-6-20(37)14-27(21)42-32)33-30(31(32)41)29-26(40)10-16(2-3-17-4-5-18(35)12-24(17)38)11-28(29)43-34(33,44-33)22-9-7-19(36)13-25(22)39/h2-14,23,30,35-40H,15H2,1H3/b3-2+ 594.15 21594954 BXGC0025662 n.a C35H44O21 DTHALOCPATWECM-PVHPJOTLSA-N OC[C@@H]1O[C@H](Oc2c(OC)cc(cc2OC)c2oc3cc(O[C@@H]4O[C@@H](CO[C@H]5O[C@@H](C)[C@@H]([C@H]([C@@H]5O)O)O)[C@@H]([C@@H]([C@@H]4O)O)O)cc(c3c(=O)c2)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C35H44O21/c1-11-23(39)26(42)29(45)33(51-11)50-10-21-25(41)28(44)30(46)34(55-21)52-13-6-14(37)22-15(38)8-16(53-17(22)7-13)12-4-18(48-2)32(19(5-12)49-3)56-35-31(47)27(43)24(40)20(9-36)54-35/h4-8,11,20-21,23-31,33-37,39-47H,9-10H2,1-3H3/t11-,20-,21- 800.24 BXGC0025663 glucobrassicin C16H20N2O9S2 DNDNWOWHUWNBCK-PIAXYHQTSA-N OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate 448.06 6602378 BXGC0025664 7-Deacetylcanadensene C28H40O11 NHCLXSSUPOPGTR-BHSZIRKLSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1O)O)\C)/OC(=O)C)OC(=O)C)C InChI=1S/C28H40O11/c1-13-21(34)11-22(35)19(12-29)9-24(37-16(4)31)20-10-23(36-15(3)30)14(2)25(28(20,7)8)27(39-18(6)33)26(13)38-17(5)32/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-13-/t20-,21-,22-,23-,24-,27+/m0/s1 [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetyloxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate 552.26 6325023 BXGC0025665 n.a C15H26 JGZYEZBCFOHEEC-UHFFFAOYSA-N CC(=C)C1CC(C(=C)C)C(C(C1)(C)C)C InChI=1S/C15H26/c1-10(2)13-8-14(11(3)4)12(5)15(6,7)9-13/h12-14H,1,3,8-9H2,2,4-7H3 1,1,2-trimethyl-3,5-bis(prop-1-en-2-yl)cyclohexane 206.2 535217 BXGC0025666 n.a C14H16O3 IYMJMWNDRCWQPW-LBPRGKRZSA-N COc1cc2O[C@@H](Cc2cc1C(=O)C)C(=C)C InChI=1S/C14H16O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5,7,12H,1,6H2,2-4H3/t12-/m0/s1 232.11 BXGC0025667 n.a C36H56O10 NSIBODJHRJTEFG-UXKHSBLBSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)O InChI=1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42)/t21-,22+,23-,24+,25-,26-,27+,28-,31-,32-,33-,34+, 648.39 BXGC0025668 Agathadiol diacetate C24H38O4 LBHXIQMBWNFUCB-AOYOYUNPSA-N C/C(=C\COC(=O)C)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)C InChI=1S/C24H38O4/c1-17(12-15-27-19(3)25)8-10-21-18(2)9-11-22-23(5,16-28-20(4)26)13-7-14-24(21,22)6/h12,21-22H,2,7-11,13-16H2,1,3-6H3/b17-12+/t21-,22-,23+,24+/m0/s1 [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate 390.28 91884742 BXGC0025669 n.a C26H33NO10 YPGCOIVTFNMDTA-DBXUSRIBSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCN(C2=O)[C@H](C(=O)OC)Cc1ccccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H33NO10/c1-3-15-16-9-10-27(18(24(33)34-2)11-14-7-5-4-6-8-14)23(32)17(16)13-35-25(15)37-26-22(31)21(30)20(29)19(12-28)36-26/h3-8,13,15-16,18-22,25-26,28-31H,1,9-12H2,2H3/t15-,16+,18+,19-,20-,21+,22-,25+,26+/m1/s1 methyl (2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoate 519.21 66552684 BXGC0025670 o-Eugenol C10H12O2 LREHGXOCZVBABG-UHFFFAOYSA-N C=CCc1cccc(c1O)OC InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3 2-methoxy-6-prop-2-enylphenol 164.08 347577 CHEMBL2271215 BXGC0025671 n.a C34H26O23 KZEYIYXACMUTRM-PLKLNDPRSA-N O[C@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@@H]1[C@@H]([C@H](C(=O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c2O)O)O)O InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)/t18-,27-,28-,29+/m0/s1 802.09 BXGC0025672 Gypenoside VN1 C59H100O26 KJYLMJGIKRPKMA-QSTLLTONSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@]([C@H]3CC[C@@]4([C@@H]3CC[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@ InChI=1S/C59H100O26/c1-25(2)10-9-16-59(75,24-78-51-45(72)43(70)39(66)32(82-51)23-77-50-44(71)41(68)37(64)30(20-60)80-50)28-13-18-57(7)27(28)11-12-34-56(6)17-15-35(55(4,5)33(56)14-19-58(34,57)8)83-54-49(85-52-46(73)40(67)36(63)26(3)79-52)48(29(62)22-76-54) (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-5-hydroxy-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10 1224.65 46849691 BXGC0025673 (2S)-2alpha-(1,3-Benzodioxole-5-yl)-2,3,3a,7a-tetrahydro-7aalpha-hydroxy-3beta-methyl-3abeta-(2-propenyl)-7(4H)-benzofuranone C19H20O5 ZWZOJVXHAOTSDM-NVAWSTJUSA-N C=CC[C@]12CC=CC(=O)[C@@]2(O)O[C@@H]([C@H]1C)c1ccc2c(c1)OCO2 InChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3/t12-,17+,18+,19-/m1/s1 (2S,3S,3aS,7aS)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one 328.13 15126690 BXGC0025674 polyphyllin VII C51H84O22 GJHYVTIBXQFLKG-UAOMXDAVSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C51H84O22/c1-21(20-65-45-40(61)38(59)35(56)30(17-52)68-45)9-14-51(64-6)22(2)33-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)67-48-42(63)44(72-46-41(62)37(58)34(55)23(3)66-46)43(32(19-54)70-48)71-47-39(60)36(57)31(18-53)69-4 1048.55 71307572 BXGC0025675 2,3-bis(hydroxymethyl)-7-hydroxy-6-methoxy-1-tetralone C13H16O5 WNTGJRDWTGWZJM-WPRPVWTQSA-N OC[C@@H]1Cc2cc(OC)c(cc2C(=O)[C@H]1CO)O InChI=1S/C13H16O5/c1-18-12-3-7-2-8(5-14)10(6-15)13(17)9(7)4-11(12)16/h3-4,8,10,14-16H,2,5-6H2,1H3/t8-,10-/m0/s1 (2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one 252.1 50993828 CHEMBL1668109 BXGC0025676 n.a C56H38O31 IGVSILAHFPDUTO-LPYSOHAUSA-N O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(c(c2O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O)O InChI=1S/C56H38O31/c57-15-2-1-10(3-16(15)58)48-21(63)4-11-22(83-48)8-17(59)27(35(11)64)32-31-34-30(44(73)47(76)45(31)74)29-33-28(42(71)46(75)43(29)72)26-14(7-20(62)38(67)41(26)70)53(78)84-23-9-82-52(77)12-5-18(60)36(65)39(68)24(12)25-13(6-19(61)37(66)40(2 1206.14 16167199 BXGC0025677 Pabularin C C28H30O13 TVYVCVYVQZGQGT-DLRDQZIBSA-N OC[C@H]1O[C@@H](Oc2c(=O)ccoc2C)[C@@H]([C@H]([C@@H]1O)O)OC(C(COc1c2occc2cc2c1oc(=O)cc2)O)(C)C InChI=1S/C28H30O13/c1-13-22(16(30)7-9-35-13)40-27-25(21(34)20(33)17(11-29)38-27)41-28(2,3)18(31)12-37-26-23-15(6-8-36-23)10-14-4-5-19(32)39-24(14)26/h4-10,17-18,20-21,25,27,29,31,33-34H,11-12H2,1-3H3/t17-,18?,20-,21+,25-,27+/m1/s1 9-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one 574.17 11082393 BXGC0025678 n.a C36H54O4 MGKCAFQXBAFOSW-UHFFFAOYSA-M CCC(C(=O)C12C(=O)C(=C(C(C1=O)(CC=C(C)C)CC(C2(C)CCC=C(C)C)CC=C(C)C)[O-])CC=C(C)C)C InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3/p-1 6-methyl-5-(2-methylbutanoyl)-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-4,9-dioxobicyclo[3.3.1]non-2-en-2-olate 549.39 BXGC0025679 Davisioside C22H28O10 JWZUXOUZLUWWEO-QNAXTHAFSA-N OC[C@H]1O[C@@H](O[C@@H]2OCC[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O10/c23-9-15-17(25)18(26)19(27)22(31-15)32-21-16-12(8-14(24)13(16)6-7-29-21)10-30-20(28)11-4-2-1-3-5-11/h1-5,8,13-19,21-27H,6-7,9-10H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1 [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-7-yl]methyl benzoate 452.17 10928498 BXGC0025680 adhyperforin C36H54O4 MGKCAFQXBAFOSW-UHFFFAOYSA-N CCC(C(=O)C12C(=O)C(=C(C(C1=O)(CC=C(C)C)CC(C2(C)CCC=C(C)C)CC=C(C)C)O)CC=C(C)C)C InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3 2-hydroxy-6-methyl-5-(2-methylbutanoyl)-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]non-2-ene-4,9-dione 550.4 9963735 BXGC0025681 LUPENONE C30H48O GRBHNQFQFHLCHO-UHFFFAOYSA-N CC(=C)C1CCC2(C1C1CCC3C(C1(C)CC2)(C)CCC1C3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 424.37 323075 BXGC0025682 14(17)-Dehydrocaesalpin F C26H34O8 PPFRBUXKYCVYTK-GIPIGPSXSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1CC2)O)(C)C InChI=1S/C26H34O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11,17,19,21-23,30H,1,8,10,12H2,2-7H3/t17-,19-,21-,22+,23-,25-,26+/m0/s1 [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate 474.23 44584000 CHEMBL517030 BXGC0025683 n.a C10H10O4 NNADFONXCWKMRA-RXMQYKEDSA-N C[C@H]1OC(=O)c2c(C1)ccc(c2O)O InChI=1S/C10H10O4/c1-5-4-6-2-3-7(11)9(12)8(6)10(13)14-5/h2-3,5,11-12H,4H2,1H3/t5-/m1/s1 194.06 130779739 BXGC0025684 Pellitorin C14H25NO MAGQQZHFHJDIRE-BNFZFUHLSA-N CCCCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+ (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide 223.19 5318516 CHEMBL271242 BXGC0025685 ginkgolide J C20H24O10 LMEHVEUFNRJAAV-UKWFQYJJSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1 424.14 11154476 BXGC0025686 n.a C31H50O4 OTDUGESKRJHFHR-UEIGOQARSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@H]1[C@]3(C)C[C@@H]([C@@H](C1(C)C)O)O)(C)C InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,28-,29+,30+,31-/m0/s1 486.37 BXGC0025687 Taiwanin E Methyl Ether C21H14O7 BBROIWXMVHRRMJ-UHFFFAOYSA-N COc1c2COC(=O)c2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(19-13(20)7-24-21(19)22)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3 9-(1,3-benzodioxol-5-yl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 378.07 11740369 CHEMBL495475 BXGC0025688 Cyclo(D-Pro-L-Val-) C10H16N2O2 XLUAWXQORJEMBD-SFYZADRCSA-N CC([C@@H]1N=C(O)[C@@H]2N(C1=O)CCC2)C InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8+/m1/s1 (3S,8aR)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 196.12 6992260 CHEMBL454463 BXGC0025689 n.a C15H22O3 LEXBBZCFWJNTGC-FOENDFONSA-N C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2CCC(=C)[C@@H](CC1)O)C InChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,11-14,16H,2,4-7H2,1,3H3/b9-8+/t11-,12-,13+,14+/m0/s1 250.16 BXGC0025690 Jatrorrhizine Chloride C20H19NO4.ClH JKMUUZMCSNHBAX-UHFFFAOYSA-N COC1=CC2=c3cc4ccc(c(c4cn3CCC2=CC1=O)OC)OC.Cl InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-3-one;hydrochloride 337.13 371256 CHEMBL274346 BXGC0025691 KJKNNQHQAHDKSZ-GVEVTVJESA-N C15H24O KJKNNQHQAHDKSZ-GVEVTVJESA-N CC(=C1CC=C2CC[C@H]([C@](CC1)(C2)C)O)C InChI=1S/C15H24O/c1-11(2)13-6-4-12-5-7-14(16)15(3,10-12)9-8-13/h4,14,16H,5-10H2,1-3H3/b12-4-/t14-,15-/m1/s1 (1Z,7R,8R)-7-methyl-4-propan-2-ylidenebicyclo[5.3.1]undec-1-en-8-ol 220.18 21160893 BXGC0025692 jujuboside A C58H94O26 KVKRFLVYJLIZFD-LQRLABOESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)COC([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4C53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H] InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)2 1206.6 171446 BXGC0025693 Audroenececalinol C14H16O2 RRUFTPKJXNXMAE-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2cc1C=C InChI=1S/C14H16O2/c1-5-10-8-11-6-7-14(2,3)16-13(11)9-12(10)15-4/h5-9H,1H2,2-4H3 6-ethenyl-7-methoxy-2,2-dimethylchromene 216.12 188454 BXGC0025694 n.a C47H76O17 FYSVMXWLJSUANI-BZUIRBMJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(O)C[C@H](OC2=O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H76O17/c1-21(2)17-23-18-47(57,42(56)60-23)25-11-15-45(7)24(25)9-10-29-44(6)14-13-30(43(4,5)28(44)12-16-46(29,45)8)62-41-38(64-40-36(55)34(53)31(50)22(3)59-40)37(33(52)27(19-48)61-41)63-39-35(54)32(51)26(49)20-58-39/h17,22-41,48-55,57H,9-16,18- 912.51 BXGC0025695 n.a C48H74O18 CJVPRZQJGYYVBZ-AFCAYDTDSA-N CO[C@H]1C[C@H](O[C@H]([C@H]1O[C@@H]1C[C@@H](OC)[C@@H]([C@@H](O1)C)O[C@@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@H]3[C@@H]([C@@]2(C[C@H]1O)C)CC[C@@](C3=O)(C)c1ccoc1C InChI=1S/C48H74O18/c1-22-28(13-15-58-22)47(5)14-12-29-27(45(47)54)11-10-26-16-31(30(50)20-48(26,29)6)62-36-17-32(55-7)42(23(2)59-36)64-37-18-33(56-8)43(24(3)60-37)65-38-19-34(57-9)44(25(4)61-38)66-46-41(53)40(52)39(51)35(21-49)63-46/h10,13,15,23-25,27,29- 938.49 BXGC0025696 Crassarosterol A C28H46O3 OAICOSKBQLOMBW-SOHCERLJSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)C[C@]2([C@H]3C[C@@H]([C@@H]2[C@@H](CCC(=C)C(C)C)C)O)C)C1)C InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)25-23(30)14-22-21-10-9-19-13-20(29)11-12-27(19,5)26(21)24(31)15-28(22,25)6/h9,16,18,20-26,29-31H,3,7-8,10-15H2,1-2,4-6H3/t18-,20+,21+,22+,23+,24-,25+,26-,27+,28+/m1/s1 (3S,8S,9S,10R,11R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol 430.34 102078084 BXGC0025697 senkirkine C19H27NO6 HPDHKHMHQGCNPE-HKZJLVJOSA-N C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15-,19-/m1/s1 (1R,4E,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione 365.18 6442498 CHEMBL469650 BXGC0025698 rhinacanthone C15H14O3 GAQRLJKQPBBUSK-UHFFFAOYSA-N O=C1C(=O)C2=C(c3c1cccc3)OCC(C2)(C)C InChI=1S/C15H14O3/c1-15(2)7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-8-15/h3-6H,7-8H2,1-2H3 3,3-dimethyl-2,4-dihydrobenzo[h]chromene-5,6-dione 242.09 196964 CHEMBL512946 BXGC0025699 Octacosyl lignocerate C52H104O2 WPLMXUJKYRLYBB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3 octacosyl tetracosanoate 760.8 5320253 BXGC0025700 n.a C12H14O3 KUPCCVYANAHYEX-UHFFFAOYSA-M CCC(=Cc1ccc(cc1)OC)C(=O)[O-] InChI=1S/C12H14O3/c1-3-10(12(13)14)8-9-4-6-11(15-2)7-5-9/h4-8H,3H2,1-2H3,(H,13,14)/p-1 2-[(4-methoxyphenyl)methylidene]butanoate 205.09 BXGC0025701 beta-Ionol C13H22O CNOPDZWOYFOHGN-UHFFFAOYSA-N CC(C=CC1=C(C)CCCC1(C)C)O InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol 194.17 519915 BXGC0025702 n.a C37H42O10 NEIGQRKMHFDLTK-TWXWGSBWSA-N CCC/C=C/C=C/C=C/C(=O)O[C@H]1[C@@H](C)[C@@]23O[C@]4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1 InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+ 646.28 BXGC0025703 n.a C13H22 BCEQUJFGDSSSKU-UHFFFAOYSA-N CCCCCC=CCC=CCC=C InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,7,9,12-13H,1,4-6,8,10-11H2,2H3 178.17 BXGC0025704 Longirabdolide G C22H30O6 NKCGACSGQBTGJP-PTMKQUBYSA-N OC[C@@]12[C@H](CCC([C@H]1COC(=O)C)(C)C)OC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O InChI=1S/C22H30O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)28-17-7-8-20(3,4)16(10-27-13(2)24)22(15,17)11-23/h14-17,23H,1,5-11H2,2-4H3/t14-,15-,16-,17+,21+,22+/m1/s1 390.2 101707491 BXGC0025705 frangulanine C28H44N4O4 ULQXKOIGVXLOOC-CCEZHUSRSA-N CCC(C(C(=NC1C(=NC(CC(C)C)C(=N/C=C/c2ccc(OC1C(C)C)cc2)O)O)O)N(C)C)C InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14+ 2-(dimethylamino)-3-methyl-N-[(2E)-6-(2-methylpropyl)-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]pentanamide 500.34 5370447 BXGC0025706 n.a C28H24O16 AHOPFKRXJRLLGF-BMPNEZRTSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O16/c1-8-19(35)25(43-27(40)10-4-15(33)21(37)16(34)5-10)23(39)28(41-8)44-26-22(38)18-12(30)6-11(29)7-17(18)42-24(26)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,25,28-37,39H,1H3/t8-,19-,23+,25+,28-/m1/s1 [(2R,3S,4S,5R,6R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate 616.11 44583691 CHEMBL450520 BXGC0025707 Rehmaglutoside G C30H46O13 HYKDYQAXQRENTI-NONXEZCCSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)/C=C(/C=C/[C@@]2(O)C(C)(C)C[C@@H](C[C@@]2(C)O)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H46O13/c1-15(6-8-30(39)27(2,3)11-16(32)12-29(30,5)38)10-20(33)41-18-13-28(4,37)21-17(18)7-9-40-25(21)43-26-24(36)23(35)22(34)19(14-31)42-26/h6-10,16-19,21-26,31-32,34-39H,11-14H2,1-5H3/b8-6+,15-10+/t16-,17-,18+,19+,21+,22+,23-,24+,25-,26-,28-, [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (2E,4E)-3-methyl-5-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]penta-2,4-dienoate 614.29 71455338 CHEMBL2177291 BXGC0025708 n.a C30H47NO6 QLCJXHUAXDJDFZ-SNQNHHEWSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1N)C InChI=1S/C30H47NO6/c1-17-27(31)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(32)35-16-18/h13,17,19-24,26-27,33H,5-12,14-16,31H2,1-4H3/t17-,19+,20+,21+,22+,23-,24+,26+,27+,28+,29-,30+/m1/s1 517.34 BXGC0025709 Sophoraisoflavanone A C21H22O6 AALISTBXLBQUEH-UHFFFAOYSA-N COc1c(ccc(c1CC=C(C)C)O)C1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C21H22O6/c1-11(2)4-5-14-16(23)7-6-13(21(14)26-3)15-10-27-18-9-12(22)8-17(24)19(18)20(15)25/h4,6-9,15,22-24H,5,10H2,1-3H3 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 370.14 442822 BXGC0025710 (Z)-Daurichromenic acid C23H30O4 UYLFTJMQPWWDCW-YBEGLDIGSA-N C/C(=C/CCC1(C)C=Cc2c(O1)cc(c(c2O)C(=O)O)C)/CCC=C(C)C InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10- 2-[(3Z)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid 370.21 101759852 BXGC0025711 Cyclohexadecane C16H32 JJWIOXUMXIOXQN-UHFFFAOYSA-N C1CCCCCCCCCCCCCCC1 InChI=1S/C16H32/c1-2-4-6-8-10-12-14-16-15-13-11-9-7-5-3-1/h1-16H2 cyclohexadecane 224.25 67526 BXGC0025712 Ceriopsin B C21H34O4 QUWSFOAAHUTMOI-OGLHHYDLSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@]13C2CC[C@](C3)(C(C1)O)CO)C InChI=1S/C21H34O4/c1-18-7-4-8-19(2,17(24)25-3)14(18)5-9-20-11-16(23)21(12-20,13-22)10-6-15(18)20/h14-16,22-23H,4-13H2,1-3H3/t14-,15?,16?,18+,19-,20-,21-/m1/s1 350.25 5315786 BXGC0025713 Hinokiflavone C30H18O10 WTDHMFBJQJSTMH-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 538.09 5281627 CHEMBL291426 BXGC0025714 Xanthorin C16H12O6 GLLRIXZGBQOFLM-UHFFFAOYSA-N COc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C16H12O6/c1-6-3-7-11(8(17)4-6)16(21)12-9(18)5-10(22-2)15(20)13(12)14(7)19/h3-5,17-18,20H,1-2H3 1,4,5-trihydroxy-2-methoxy-7-methylanthracene-9,10-dione 300.06 12444971 BXGC0025715 n.a C15H26O GGHMUJBZYLPWFD-XXUMUBMXSA-N C[C@H]1CC[C@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15-/m0/s1 222.2 BXGC0025716 Rhinacanthin A C15H14O4 ZWWVIPQQWSJFHS-LLVKDONJSA-N O=C1C2=C(C[C@H](C(O2)(C)C)O)C(=O)c2c1cccc2 InChI=1S/C15H14O4/c1-15(2)11(16)7-10-12(17)8-5-3-4-6-9(8)13(18)14(10)19-15/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1 (3R)-3-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione 258.09 44245542 BXGC0025717 n.a C38H50O5 XORARNCRDSLZCS-JJBABQCSSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1cccc(c1)O)C InChI=1S/C38H50O5/c1-23(2)14-16-28(26(7)8)21-37-22-29(17-15-24(3)4)36(9,10)38(35(37)43,19-18-25(5)6)34(42)31(33(37)41)32(40)27-12-11-13-30(39)20-27/h11-15,18,20,28-29,39,41H,7,16-17,19,21-22H2,1-6,8-10H3/t28-,29+,37+,38-/m0/s1 586.37 BXGC0025718 4-Hydroxy-18-norkaurane-17-oic acid C19H30O3 RLNDAGRLPOJRPI-ANXUHKRASA-N OC(=O)[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(O)CCC1)C InChI=1S/C19H30O3/c1-17-7-3-8-18(2,22)14(17)6-9-19-10-12(4-5-15(17)19)13(11-19)16(20)21/h12-15,22H,3-11H2,1-2H3,(H,20,21)/t12-,13+,14+,15+,17-,18-,19+/m1/s1 306.22 3001698 CHEMBL483432 BXGC0025719 n.a C17H22O5 DSMOADJYFRMMKC-CHFFZTQGSA-N CC(=O)OCC1=C2CC/C(=C/C[C@H](/C(=C/[C@H]2OC1=O)/C)O)/C InChI=1S/C17H22O5/c1-10-4-6-13-14(9-21-12(3)18)17(20)22-16(13)8-11(2)15(19)7-5-10/h5,8,15-16,19H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t15-,16-/m1/s1 306.15 BXGC0025720 Neocurdione C15H24O2 KDPFMRXIVDLQKX-BLJGWETHSA-N C/C/1=C/CC[C@H](C)C(=O)C[C@@H](C(=O)C1)C(C)C InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6-/t12-,13+/m0/s1 (3R,6Z,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione 236.18 24836956 BXGC0025721 Isogemichalcone B C29H26O7 YKTQNXNBVRMYNF-YVMHTMGASA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2+ [(E)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 486.17 42607532 50269606 CHEMBL517334 BXGC0025722 USTUSOL B C15H24O4 MMMVWBXLRFTTSV-UEEZHKSASA-N OC[C@@]1(O)C(=CC(=O)[C@@H]2[C@]1(C)C[C@H](O)CC2(C)C)C InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3/t10-,12+,14+,15-/m1/s1 (4R,4aS,6R,8aS)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one 268.17 44557562 CHEMBL1080768 BXGC0025723 Aknadinine C20H25NO5 XLWYWPDYNLZUJS-VQTJNVASSA-N COC1=C(OC)[C@@]23[C@](CC1=O)(CCN3C)c1c(CC2)ccc(c1O)OC InChI=1S/C20H25NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,23H,7-11H2,1-4H3/t19-,20+/m0/s1 359.17 159966 50316548 CHEMBL1098359 BXGC0025724 1,3-Dioxofriedelan-24-al C30H46O3 AMUPGQDWRLJVQB-OIGBYPLOSA-N O=C[C@@]12CC[C@H]3[C@@]([C@@H]2C(=O)CC(=O)[C@@H]1C)(C)CC[C@@]1([C@]3(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C)C InChI=1S/C30H46O3/c1-19-20(32)16-21(33)24-27(5)13-15-29(7)23-17-25(2,3)10-11-26(23,4)12-14-28(29,6)22(27)8-9-30(19,24)18-31/h18-19,22-24H,8-17H2,1-7H3/t19-,22-,23+,24-,26+,27+,28+,29-,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carbaldehyde 454.34 22217114 BXGC0025725 Butyl 2-ethylhexyl phthalate C20H30O4 AVOLBYOSCILFLL-UHFFFAOYSA-N CCCCOC(=O)c1ccccc1C(=O)OCC(CCCC)CC InChI=1S/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3 1-O-butyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate 334.21 6818 CHEMBL3188746 BXGC0025726 2-hydroxy-3,5,5-trimethyl-4-methylenecyclohex-2-en-1-one C10H14O2 LTFSHRILVMNKDN-UHFFFAOYSA-N O=C1CC(C)(C)C(=C)C(=C1O)C InChI=1S/C10H14O2/c1-6-7(2)10(3,4)5-8(11)9(6)12/h12H,2,5H2,1,3-4H3 2-hydroxy-3,5,5-trimethyl-4-methylidenecyclohex-2-en-1-one 166.1 15715943 BXGC0025727 Aloenin-2'-p-coumaroyl ester C28H28O13 CPGZKTYDQWDELD-MKNNQNITSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)OOC(=O)/C=C/c1ccc(cc1)O InChI=1S/C28H28O13/c1-14-9-17(31)10-19(24(14)20-11-18(36-2)12-23(33)37-20)38-28-27(26(35)25(34)21(13-29)39-28)41-40-22(32)8-5-15-3-6-16(30)7-4-15/h3-12,21,25-31,34-35H,13H2,1-2H3/b8-5+/t21-,25-,26+,27-,28-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxy-6-oxopyran-2-yl)-3-methylphenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-eneperoxoate 572.15 102435797 BXGC0025728 Corynantheidine C22H28N2O3 NMLUOJBSAYAYEM-OCUKFOPLSA-N CO/C=C(/[C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1cccc2)\C(=O)OC InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13-/t14-,17+,20+/m1/s1 methyl (Z)-2-[(2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 368.21 6540753 CHEMBL1668783 BXGC0025729 Dihydroxyrutaecarpine C19H17N3O LMOSUFDFLANUFZ-IBGZPJMESA-N O=C1c2ccccc2N[C@]2(N1CCc1c2[nH]c2c1cccc2)C InChI=1S/C19H17N3O/c1-19-17-13(12-6-2-4-8-15(12)20-17)10-11-22(19)18(23)14-7-3-5-9-16(14)21-19/h2-9,20-21H,10-11H2,1H3/t19-/m0/s1 303.14 5316828 BXGC0025730 n.a C24H32O8 LUXJXSFHXOVGTA-QDIPXSJXSA-N CC(=O)O[C@H]1CCC([C@H](C21COC(=O)C13[C@H]2[C@@H](O)C[C@@H](C1)C(=C)C3=O)COC(=O)C)(C)C InChI=1S/C24H32O8/c1-12-15-8-16(27)19-23(9-15,20(12)28)21(29)31-11-24(19)17(10-30-13(2)25)22(4,5)7-6-18(24)32-14(3)26/h15-19,27H,1,6-11H2,2-5H3/t15-,16-,17+,18-,19+,23?,24?/m0/s1 448.21 163411 BXGC0025731 napelline C22H33NO3 AZAZKLKDEOMJBJ-NHLCJFAYSA-N CCN1C[C@]2(C)CC[C@@H](C34[C@H]1C(C[C@H]23)C12[C@H]4C[C@@H]([C@H](C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13?,14+,15-,16-,17+,18-,19-,20+,21?,22?/m1/s1 359.25 90473812 BXGC0025732 1,2-diphenylpent-4-yn-1-one C12H22O11 AYRXSINWFIIFAE-CABDRJSWSA-N O=C[C@@H]([C@H]([C@H]([C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10-,11+,12+/m0/s1 (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal 342.12 21123015 BXGC0025733 1,3,5,6-Tetrahydroxyxanthen-9-One C13H8O6 CCEBJWKUMKKCDF-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1O)O InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H 1,3,5,6-tetrahydroxyxanthen-9-one 260.03 5479774 50292547 CHEMBL448040 BXGC0025734 stigmasterol glucoside C35H58O6 VWDLOXMZIGUBKM-PLWLBJPKSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC(CO)[C@H](C(C1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29?,30-,31?,32?,33-,34+,35-/m1/ (2R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 574.42 70699355 BXGC0025735 Gynosaponin I C42H72O12 KRPNOGQPDNCBAB-LJLLDEJFSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O12/c1-21(2)11-10-15-42(9,54-37-35(33(49)31(47)25(20-43)52-37)53-36-34(50)32(48)30(46)22(3)51-36)23-12-17-41(8)29(23)24(44)19-27-39(6)16-14-28(45)38(4,5)26(39)13-18-40(27,41)7/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28-,2 (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl 768.5 102165747 BXGC0025736 Sarothralen A C33H44O8 CGZLREDAQUWTBU-CPNJWEJPSA-N C/C(=C\Cc1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)c(c(c1O)C(=O)C(C)C)O)/CCC=C(C)C InChI=1S/C33H44O8/c1-16(2)11-10-12-19(7)13-14-20-27(36)21(29(38)23(28(20)37)25(34)17(3)4)15-22-30(39)24(26(35)18(5)6)32(41)33(8,9)31(22)40/h11,13,17-18,36-40H,10,12,14-15H2,1-9H3/b19-13+ 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 568.3 101708792 BXGC0025737 n.a C28H28O11 QACRJXSXSVUOFZ-NYPJHIEPSA-N OC[C@@H]1O[C@H]([C@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24+,25-,27-,28-/m0/s1 540.16 BXGC0025738 Microcarpin C30H18O8 ZRRZSYXEHVZHQQ-UHFFFAOYSA-N Oc1cc(C)c2c(c1)C(=O)c1c(C2=O)cc(cc1O)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)cccc1O InChI=1S/C30H18O8/c1-11-6-14(31)10-18-22(11)27(35)17-8-13(9-20(33)24(17)28(18)36)21-12(2)7-16-25(29(21)37)30(38)23-15(26(16)34)4-3-5-19(23)32/h3-10,31-33,37H,1-2H3 2-(4,6-dihydroxy-8-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dione 506.1 76321113 CHEMBL3104735 BXGC0025739 3alpha,25-Dihydroxytirucalla-8-ene-21-oic acid methyl ester C31H52O4 ZRXAGZWWRWAQRP-GNUYNUDXSA-N COC(=O)[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CCCC(O)(C)C InChI=1S/C31H52O4/c1-27(2,34)16-9-10-20(26(33)35-8)21-13-18-31(7)23-11-12-24-28(3,4)25(32)15-17-29(24,5)22(23)14-19-30(21,31)6/h20-21,24-25,32,34H,9-19H2,1-8H3/t20-,21-,24-,25+,29+,30-,31+/m0/s1 methyl (2S)-6-hydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoate 488.39 102253058 BXGC0025740 [(1R)-4alpha-Hydroxy-4,8aalpha-dimethyl-6-isopropyl-1,2,3,4,4abeta,7,8,8a-octahydronaphthalene-1alpha-yl]beta-D-glucopyranoside C21H36O7 JZFDSQNXEBILJB-YNHJZOENSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]([C@H]3[C@@]2(C)CCC(=C3)C(C)C)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O7/c1-11(2)12-5-7-20(3)14(9-12)21(4,26)8-6-15(20)28-19-18(25)17(24)16(23)13(10-22)27-19/h9,11,13-19,22-26H,5-8,10H2,1-4H3/t13-,14-,15-,16-,17+,18-,19+,20-,21+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 400.25 102523031 BXGC0025741 S-methylthiocysteine C4H9NO2S2 PYFNLWPQPNXHCS-VKHMYHEASA-N CSSC[C@@H](C(=O)O)N InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 (2R)-2-amino-3-(methyldisulfanyl)propanoic acid 167.01 3080775 DB02361 SCH BXGC0025742 1,2,3,4,4a,5,6,6aalpha,7,11,11abeta,11b-Dodecahydro-4,11balpha-dimethyl-4abeta-hydroxy-7-oxophenanthro[3,2-b]furan-4alpha-carboxylic acid methyl ester C20H26O5 VRPBCRWCOZHGPQ-UMFZPZCISA-N COC(=O)[C@@]1(C)CCC[C@]2([C@@]1(O)CC[C@@H]1[C@@H]2Cc2c(C1=O)cco2)C InChI=1S/C20H26O5/c1-18-7-4-8-19(2,17(22)24-3)20(18,23)9-5-12-14(18)11-15-13(16(12)21)6-10-25-15/h6,10,12,14,23H,4-5,7-9,11H2,1-3H3/t12-,14+,18-,19-,20+/m1/s1 methyl (4S,4aS,6aR,11aS,11bR)-4a-hydroxy-4,11b-dimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate 346.18 102074801 BXGC0025743 n.a C48H28O29 RGPBPCRAEMVBJF-SUOWWFBESA-N O[C@@H]1CC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c4c(c(c4c(C(=O)O[C@H]1[C@@H]1OC(=O)c5cc(O)c(c(c5c5c6C(=O)O[C@H]1[C@H](O)c6c(O)c(c5O)O)O)O)cc(O)c(c4O)O)c(O)c2O)c(=O)o3)O)O InChI=1S/C48H28O29/c49-8-4-12(53)39(43-42-35(64)24-23(48(72)76-42)18(31(60)36(65)34(24)63)15-7(45(69)77-43)3-11(52)27(56)30(15)59)73-44(68)6-2-10(51)26(55)29(58)14(6)17-22-20-19-21(46(70)74-41(20)38(67)33(17)62)16(32(61)37(66)40(19)75-47(22)71)13-5(8)1-9( 1068.07 BXGC0025744 Tashironin A C22H30O6 SGFRFWVBCRSHNZ-JHMPXYSCSA-N CC1=C(CCC1)C(=O)O[C@@]12OCC3(C2(C)C(=O)CC2([C@H]1O)[C@H](C)CC[C@]32O)C InChI=1S/C22H30O6/c1-12-6-5-7-14(12)16(24)28-22-17(25)20-10-15(23)19(22,4)18(3,11-27-22)21(20,26)9-8-13(20)2/h13,17,25-26H,5-11H2,1-4H3/t13-,17-,18?,19?,20?,21+,22+/m1/s1 390.2 16729379 BXGC0025745 Cyclolaudenol (24S) C31H52O IXHACUTUTOCSJE-HWTFXIFRSA-N CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 440.4 101729 CHEMBL376381 BXGC0025746 Hydroxyproline C5H9NO3 PMMYEEVYMWASQN-DMTCNVIQSA-N O[C@H]1CN[C@@H](C1)C(=O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 (2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate 131.06 5810 HYP 50357233 CHEMBL352418 BXGC0025747 n.a C49H76O14 IFVXVTAOFPRCBD-FSGZSHNRSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4OC)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)CC[C@@H]([C@@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C49H76O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,20,26-27,29,31-32,34-46,50, 888.52 BXGC0025748 n.a C20H16O5 AIPGFNUXBCTPNS-WMLDXEAASA-N O[C@H]1C[C@@H](O)C2(c3c1c(O)ccc3)Oc1cccc3c1c(O2)ccc3 InChI=1S/C20H16O5/c21-13-7-3-6-12-19(13)14(22)10-17(23)20(12)24-15-8-1-4-11-5-2-9-16(25-20)18(11)15/h1-9,14,17,21-23H,10H2/t14-,17+/m0/s1 336.1 51354123 BXGC0025749 3,3',5',6-Tetrabromo-2,2'-dihydroxydiphenyl ether C12H6Br4O3 SFRUBLKYXLNPMS-UHFFFAOYSA-N Brc1cc(Br)c(c(c1)Oc1c(Br)ccc(c1O)Br)O InChI=1S/C12H6Br4O3/c13-5-3-8(16)10(17)9(4-5)19-12-7(15)2-1-6(14)11(12)18/h1-4,17-18H 3,6-dibromo-2-(3,5-dibromo-2-hydroxyphenoxy)phenol 513.71 16115952 CHEMBL374039 BXGC0025750 n.a C27H30O14 LYGPBZVKGHHTIE-VCGFSDPLSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23-,25-,26+,27+/m0/s1 578.16 BXGC0025751 Spicatanol methyl ether C21H28O4 ILKIVDALMQTOOO-XYSGFGBLSA-N CO[C@@H]1OC(=O)C=C1/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C21H28O4/c1-13-11-16(22)18-20(2,3)9-6-10-21(18,4)15(13)8-7-14-12-17(23)25-19(14)24-5/h7-8,11-12,15,18-19H,6,9-10H2,1-5H3/b8-7+/t15-,18-,19+,21+/m0/s1 344.2 44574437 CHEMBL467052 BXGC0025752 Umbilicaric acid C25H22O10 RLRCNRNYRSKNOO-UHFFFAOYSA-N COc1cc(O)cc(c1C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O)C InChI=1S/C25H22O10/c1-11-5-14(26)8-19(33-4)22(11)25(32)35-16-7-13(3)21(18(28)10-16)24(31)34-15-6-12(2)20(23(29)30)17(27)9-15/h5-10,26-28H,1-4H3,(H,29,30) 2-hydroxy-4-[2-hydroxy-4-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-6-methylbenzoic acid 482.12 12444590 BXGC0025753 4-((1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-Dihydroxy-10,13-Dimethyl-3-((2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydro-2H-Pyran-2-Yloxy)-Hexadecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)Furan-2(5H)-One C29H44O9 JDRLOGIHAUBLRR-WFIZCESASA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@H](O)C[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-11-16-4-5-20-19(28(16,3)21(30)12-17)6-8-27(2)18(7-9-29(20,27)35)15-10-22(31)36-13-15/h10,14,16-21,23-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17+,18+,19-,20+,21+,23-,24+,25+,26-,27+,28-,29-/m0/s1 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 536.3 44445808 CHEMBL400878 BXGC0025754 (+)-Kuraramine C12H18N2O2 CUHBAHMWNDOHGZ-VHSXEESVSA-N OC[C@@H]1CN(C)C[C@@H](C1)c1cccc(n1)O InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16)/t9-,10+/m0/s1 6-[(3R,5S)-5-(hydroxymethyl)-1-methylpiperidin-3-yl]-1H-pyridin-2-one 222.14 46187187 BXGC0025755 (6Ar)-1,10-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline-2,9-Diol C19H21NO4 LZJRNLRASBVRRX-CYBMUJFWSA-N COc1cc2c(cc1O)C[C@@H]1c3c2c(OC)c(O)cc3CCN1C InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m1/s1 (6aR)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol 327.15 726885 CHEMBL1437753 BXGC0025756 SCORTECHINONE U C26H30O6 UZFQFSWIIKYKFR-CYBMUJFWSA-N CC(=CCc1c2O[C@@H](C(c2c2c(c1O)c(=O)c1c(o2)c(cc(c1)O)C(O)(C)C)(C)C)C)C InChI=1S/C26H30O6/c1-12(2)8-9-15-20(28)18-21(29)16-10-14(27)11-17(26(6,7)30)22(16)32-24(18)19-23(15)31-13(3)25(19,4)5/h8,10-11,13,27-28,30H,9H2,1-7H3/t13-/m1/s1 (2R)-5,8-dihydroxy-10-(2-hydroxypropan-2-yl)-1,1,2-trimethyl-4-(3-methylbut-2-enyl)-2H-furo[2,3-c]xanthen-6-one 438.2 44559274 CHEMBL486992 BXGC0025757 Calcimycin C29H37N3O6 HIYAVKIYRIFSCZ-CYEMHPAKSA-N CNc1ccc2c(c1C(=O)O)nc(o2)C[C@H]1O[C@@]2(CC[C@H]1C)O[C@@H]([C@@H](C[C@H]2C)C)[C@@H](C(=O)c1ccc[nH]1)C InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid 523.27 11957499 44170 CHEMBL1256686 BXGC0025758 ginsenoside Rh1 C36H62O9 RAQNTCRNSXYLAH-YFEBDHGLSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)C([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H](C2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24?,25-,26?,27+,28-,29+,30-,31+,33+,34+,35+,3 (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 638.44 3085260 BXGC0025759 12Beta-Hydroxycoroglaucigenin C23H34O6 HTBPPXIZDUWCFX-HGSYIYTCSA-N OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O InChI=1S/C23H34O6/c1-21-16(13-8-20(27)29-11-13)5-7-23(21,28)17-3-2-14-9-15(25)4-6-22(14,12-24)18(17)10-19(21)26/h8,14-19,24-26,28H,2-7,9-12H2,1H3/t14-,15-,16+,17+,18-,19+,21-,22+,23-/m0/s1 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3,12,14-trihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 406.24 11876182 CHEMBL522203 BXGC0025760 n.a C24H38O2 SZAJWRKZJNIUSA-FXMITRFCSA-N CO[C@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@H]2C(=CC[C@H]3[C@@H]2CC[C@@H](C3)O)C1 InChI=1S/C24H38O2/c1-26-20-7-9-22-18(14-20)5-3-16-12-15-2-4-17-13-19(25)6-8-21(17)23(15)10-11-24(16)22/h2,16-25H,3-14H2,1H3/t16-,17+,18-,19-,20-,21-,22-,23-,24-/m0/s1 358.29 BXGC0025761 n.a C21H21O10 FMGSJXMXTCFPGR-GQUPQBGVSA-N OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(cc3OC2=C2C=C[C](C=C2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H21O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-28H,8H2/t16-,17-,18+,19-,21-/m1/s1 434.12 BXGC0025762 isoborneol C10H18O DTGKSKDOIYIVQL-CCNFQMFXSA-N O[C@@H]1CC2C(C1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m1/s1 (3R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 439569 BXGC0025763 Solamin C35H64O5 RBSBTRALZZSVBA-XVUFANSLSA-N CCCCCCCCCCCC[C@H]([C@H]1CCC(O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34?/m0/s1 (2S)-4-[(13R)-13-hydroxy-13-[(5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 564.48 44461882 50427137 BXGC0025764 Tetrahydronardosinon C15H24O3 DBDGFZLAYDIKSV-JWFUOXDNSA-N O[C@@H]1CC(=O)C2=CCC[C@H]([C@@]2([C@@H]1C(O)(C)C)C)C InChI=1S/C15H24O3/c1-9-6-5-7-10-11(16)8-12(17)13(14(2,3)18)15(9,10)4/h7,9,12-13,17-18H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1 (3R,4S,4aR,5R)-3-hydroxy-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one 252.17 12313520 BXGC0025765 Salvianolic acid A C26H22O10 YMGFTDKNIWPMGF-DXBMJSKRSA-N O=C(O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C\c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5-/t23-/m0/s1 (2S)-3-(3,4-dihydroxyphenyl)-2-[(Z)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid 494.12 9913656 BXGC0025766 Junipegenin C C19H18O8 GNGPPTXVHWEWBQ-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1coc2c(c1=O)c(O)c(c(c2)O)OC InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)19(13)26-4)10-8-27-12-7-11(20)18(25-3)17(22)15(12)16(10)21/h5-8,20,22H,1-4H3 5,7-dihydroxy-6-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one 374.1 44133604 BXGC0025767 23,24-Dihydrocucurbitacin B C32H48O8 QZJJDOYZVRUEDY-NRNCYQGDSA-N CC(=O)OC(CCC(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 [(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate 560.33 267250 CHEMBL553851 BXGC0025768 Feruloylquinic acid C17H20O9 VTMFDSJJVNQXLT-HWKANZROSA-N COc1cc(/C=C/C(=O)OC2C(O)CC(CC2O)(O)C(=O)O)ccc1O InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+ 1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 368.11 6171347 BXGC0025769 Pterostilbene C16H16O3 VLEUZFDZJKSGMX-UHFFFAOYSA-N COc1cc(C=Cc2ccc(cc2)O)cc(c1)OC InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3 4-[2-(3,5-dimethoxyphenyl)ethenyl]phenol 256.11 160517 CHEMBL4303505 BXGC0025770 161659-80-9 C12H15NO2 RLRDUQNUBMAYDS-NSHDSACASA-N OC(=O)[C@H]1CCN(C1)Cc1ccccc1 InChI=1S/C12H15NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)/t11-/m0/s1 (3S)-1-benzylpyrrolidin-1-ium-3-carboxylate 205.11 1514328 BXGC0025771 6-Isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-2,3-diol C15H24O2 ZCUSEYRVOQMOAO-UHFFFAOYSA-N CC(=C)C1CCC2(C(=C(C)C(C(C2)O)O)C1)C InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)8-13(16)14(17)10(3)12(15)7-11/h11,13-14,16-17H,1,5-8H2,2-4H3 4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol 236.18 535221 BXGC0025772 n.a C21H20O14 DYIWTUWURQKJDN-YQMRLJPGSA-N O[C@@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)C[C@@](C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)(O)C(=O)O InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)26)18(29)34-13-5-21(33,20(31)32)6-14(17(13)28)35-19(30)8-3-11(24)16(27)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 496.09 BXGC0025773 n.a C18H32O16 ZPCMFBFQAUNGOG-WWPHUMHMSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@]2(CO)OC[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C18H32O16/c19-1-6-10(24)14(13(27)16(29)32-6)34-17-12(26)11(25)9(23)7(33-17)3-31-18(4-20)15(28)8(22)5(21)2-30-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+,15+,16-,17+,18+/m1/s1 504.17 BXGC0025774 galactaric acid C6H10O8 DSLZVSRJTYRBFB-DUHBMQHGSA-N O[C@H]([C@H](C(=O)O)O)[C@H]([C@@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid 210.04 3037582 GAE 50346168 CHEMBL1232958 BXGC0025775 n.a C15H23Br2Cl ZPXHDWNADVHCRP-CTHBEMJXSA-N CC1=CC[C@@H](C([C@]21CC[C@@]([C@@H](C2)Br)(C)Cl)(C)C)Br InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h5,11-12H,6-9H2,1-4H3/t11-,12+,14+,15+/m0/s1 395.99 BXGC0025776 Piscigenin C17H14O7 IDDMFNIRSJVBHE-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C17H14O7/c1-22-13-3-8(4-14(23-2)17(13)21)10-7-24-12-6-9(18)5-11(19)15(12)16(10)20/h3-7,18-19,21H,1-2H3 5,7-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one 330.07 15689643 BXGC0025777 Tamaulipin A C15H20O3 GDAPCCXIJOBGFV-LZQGXPBISA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC/C(=C/[C@H](C1)O)/C InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6+,10-8+/t12-,13+,14-/m1/s1 (3aS,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 248.14 5281502 CHEMBL505577 BXGC0025778 (+)-Sativene C15H24 VOBBUADSYROGAT-VYDRJRHOSA-N CC([C@@H]1CC[C@]2([C@H]3[C@@H]1[C@H](CC3)C2=C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m0/s1 204.19 11275742 BXGC0025779 n.a C19H20O3 HSGNBZVGNHDAMS-GFOMBABLSA-N Oc1cc(/C=C/c2ccccc2)cc2c1C[C@@H](O)C(O2)(C)C InChI=1S/C19H20O3/c1-19(2)18(21)12-15-16(20)10-14(11-17(15)22-19)9-8-13-6-4-3-5-7-13/h3-11,18,20-21H,12H2,1-2H3/b9-8+/t18-/m1/s1 296.14 BXGC0025780 1beta-Dehydroxybaccatin VI C37H46O13 JHPBZGSKESVROC-FMJMVEGVSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3([C@@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C InChI=1S/C37H46O13/c1-18-26(45-19(2)38)15-25-30(49-34(43)24-13-11-10-12-14-24)32-36(9,27(46-20(3)39)16-28-37(32,17-44-28)50-23(6)42)33(48-22(5)41)31(47-21(4)40)29(18)35(25,7)8/h10-14,25-28,30-33H,15-17H2,1-9H3/t25-,26-,27-,28+,30+,31+,32-,33+,36+,37-/m0/s 698.29 5316470 BXGC0025781 Randainol C18H18O3 OUJJWPMPNAGHRR-HWKANZROSA-N C=CCc1ccc(c(c1)c1cc(/C=C/CO)ccc1O)O InChI=1S/C18H18O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-9,11-12,19-21H,1,4,10H2/b5-3+ 2-[2-hydroxy-5-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-prop-2-enylphenol 282.13 5281866 CHEMBL4168954 BXGC0025782 D-threonine C4H9NO3 AYFVYJQAPQTCCC-STHAYSLISA-N C[C@@H]([C@H](C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 (2R,3S)-2-azaniumyl-3-hydroxybutanoate 119.06 69435 DTH CHEMBL1232386 BXGC0025783 n.a C47H76O19 IKZYXXZKGKOQPZ-HVMFUDRLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H]([C@]5(C)CO)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C47H76O19/c1-20(2)21-9-14-47(16-15-45(5)22(28(21)47)7-8-26-43(3)12-11-27(50)44(4,19-49)25(43)10-13-46(26,45)6)42(60)66-40-34(56)30(52)29(51)24(63-40)18-61-39-36(58)32(54)37(23(17-48)62-39)64-41-35(57)31(53)33(55)38(59)65-41/h21-41,48-59H,1,7-19H2 944.5 BXGC0025784 n.a C15H20BrClO WMHQOEDWBUGVOO-FTOZKCMWSA-N C#C/C=C\C/C=C\C[C@H]([C@@H]1C[C@@H]([C@@H](O1)CC)Cl)Br InChI=1S/C15H20BrClO/c1-3-5-6-7-8-9-10-12(16)15-11-13(17)14(4-2)18-15/h1,5-6,8-9,12-15H,4,7,10-11H2,2H3/b6-5-,9-8-/t12-,13+,14+,15+/m1/s1 330.04 BXGC0025785 (E)-3,4-Dihydroxy-5-methoxycinnamoyl 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside C22H30O15 CSLIRHDNEYVNRR-GRHQDNHFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3cc(O)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H30O15/c1-33-10-5-8(4-9(24)14(10)26)2-3-13(25)37-22-20(32)18(30)16(28)12(36-22)7-34-21-19(31)17(29)15(27)11(6-23)35-21/h2-5,11-12,15-24,26-32H,6-7H2,1H3/b3-2+/t11-,12-,15-,16-,17+,18+,19-,20-,21-,22+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate 534.16 24827938 BXGC0025786 n.a C15H26O ZEQZCZRDJPTCHI-ATGSNQNLSA-N CC1(C)C[C@@]23[C@H]1CC[C@@]3(C)CCC[C@]2(C)O InChI=1S/C15H26O/c1-12(2)10-15-11(12)6-9-13(15,3)7-5-8-14(15,4)16/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15-/m0/s1 222.2 BXGC0025787 Chrysothol C15H26O2 PEWNHOBTYNZGAR-FSKVPOERSA-N CC([C@H]1CC[C@@]2(O[C@H]1[C@@H]1[C@@H]2CC[C@@]1(C)O)C)C InChI=1S/C15H26O2/c1-9(2)10-5-8-15(4)11-6-7-14(3,16)12(11)13(10)17-15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15+/m1/s1 238.19 16085188 BXGC0025788 n.a C21H24NO4 HZWBMEILEPPSBR-KRWDZBQOSA-N COc1c(OC)ccc2c1C[N]1(C)CCc3c([C@@H]1C2)cc1c(c3)OCO1 InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/t17-/m0/s1 354.17 BXGC0025789 n.a C26H28O14 GVNUPGMSEOVBKE-XZXYBYPPSA-N CC[C@H](C(=O)OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C26H28O14/c1-3-9(2)25(36)37-8-15-18(30)21(33)23(35)26(40-15)39-14-7-13-16(19(31)17(14)29)20(32)22(34)24(38-13)10-4-5-11(27)12(28)6-10/h4-7,9,15,18,21,23,26-31,33-35H,3,8H2,1-2H3/t9-,15-,18-,21+,23-,26-/m1/s1 564.15 BXGC0025790 n.a C15H26O4 WMKMOCFUIGOIHI-NIINRLPVSA-N OC/C=C(/C[C@H](/C=C(/CC[C@H](C(=C)C)O)\C)O)\CO InChI=1S/C15H26O4/c1-11(2)15(19)5-4-12(3)8-14(18)9-13(10-17)6-7-16/h6,8,14-19H,1,4-5,7,9-10H2,2-3H3/b12-8+,13-6-/t14-,15+/m0/s1 270.18 BXGC0025791 calyxin J C42H38O9 VIDHFKRYBXNWLN-YYDCKXNUSA-N COc1cc2O[C@@H](c3ccc(cc3)O)C3C(c2c2c1C(=O)CC(O2)c1ccc(cc1)O)C[C@@H](O[C@@H]3c1ccc(cc1)O)CCc1ccc(cc1)O InChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32?,34?,38? 686.25 42608060 BXGC0025792 Delphinidin, 3-fructoside C21H30O12 DKXSXDWVSXACJE-UHFFFAOYSA-N OCC1OC(C(C1O)O)(CO)OC1CC2C(O)CC(CC2OC1c1cc(O)c(c(c1)O)O)O InChI=1S/C21H30O12/c22-6-16-18(29)20(30)21(7-23,33-16)32-15-5-10-11(25)3-9(24)4-14(10)31-19(15)8-1-12(26)17(28)13(27)2-8/h1-2,9-11,14-16,18-20,22-30H,3-7H2 5-[3-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]benzene-1,2,3-triol 474.17 54605857 BXGC0025793 24-hydroxy-beta-amyrin C30H50O2 NTWLPZMPTFQYQI-FLZFTVBESA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 (3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 442.38 14167253 50260251 CHEMBL489551 BXGC0025794 isocitric acid C6H8O7 ODBLHEXUDAPZAU-FONMRSAGSA-N OC(=O)C[C@H]([C@@H](C(=O)O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m1/s1 (1S,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid 192.03 440409 50431013 CHEMBL2338331 BXGC0025795 1-Methoxyerythrabyssin Ii C26H30O5 SHSISVOIQZYVQR-AFMDSPMNSA-N COc1c2c(OC[C@@H]3[C@H]2Oc2c3ccc(c2CC=C(C)C)O)cc(c1CC=C(C)C)O InChI=1S/C26H30O5/c1-14(2)6-8-17-20(27)11-10-16-19-13-30-22-12-21(28)18(9-7-15(3)4)25(29-5)23(22)26(19)31-24(16)17/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s1 (6aR,11aR)-1-methoxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 422.21 24761044 50355214 CHEMBL401566 BXGC0025796 STIGMASTEROL C30H50 GYDIPQRLDOTECG-PYURGGGNSA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@H](C2)C)C InChI=1S/C30H50/c1-8-23(20(2)3)10-9-22(5)26-13-14-27-25-12-11-24-19-21(4)15-17-29(24,6)28(25)16-18-30(26,27)7/h9-11,20-23,25-28H,8,12-19H2,1-7H3/b10-9+/t21-,22-,23+,25-,26-,27-,28-,29-,30-/m1/s1 (3R,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene 410.39 50930798 BXGC0025797 sapinofuranone B C10H14O3 TUUOKFDGTUYGAJ-OXSVTVAYSA-N C/C=C/C=C\[C@H]([C@H]1CCC(=O)O1)O InChI=1S/C10H14O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h2-5,8-9,11H,6-7H2,1H3/b3-2+,5-4-/t8-,9-/m1/s1 (5R)-5-[(1R,2Z,4E)-1-hydroxyhexa-2,4-dienyl]oxolan-2-one 182.09 11665504 CHEMBL453145 BXGC0025798 n.a C28H26O15 UXLMVYYLYKNXBW-ODFMKGCVSA-O COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc3c2c(c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)c(=CO)c(=O)o3 InChI=1S/C28H26O15/c1-10(30)39-9-18-22(33)23(34)24(35)28(42-18)43-26-19-13(8-29)27(36)41-15-7-12(31)6-14(20(15)19)40-25(26)11-4-16(37-2)21(32)17(5-11)38-3/h4-8,18,22-24,28,33-35H,9H2,1-3H3,(H2-,29,31,32,36)/p+1/t18-,22-,23+,24-,28+/m1/s1 604.14 BXGC0025799 n.a C15H20BrClO2 BGXXYVUFQBVGSR-DJOIZQNCSA-N CC(=C)[C@@H]1O[C@@H]2[C@]3(C1)[C@H](O2)[C@](C)(Cl)C=C(C3(C)C)Br InChI=1S/C15H20BrClO2/c1-8(2)9-6-15-11(19-12(15)18-9)14(5,17)7-10(16)13(15,3)4/h7,9,11-12H,1,6H2,2-5H3/t9-,11-,12+,14-,15+/m1/s1 346.03 BXGC0025800 n.a C84H64O18 AVCFYOSRYQACKS-BGEVLYSNSA-N Oc1ccc(cc1)[C@@H]([C@H]1[C@@H](c2ccc(cc2)O)c2c(O)cc(cc2[C@@H]2c3c1cc(O)cc3O[C@H]2c1ccc(cc1)O)O)[C@H]1c2cc(O)cc3c2[C@H]([C@@H](O3)c2ccc(cc2)O)c2c([C@@H]([C@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c1ccc(cc1)O)c(O)cc(c2)O InChI=1S/C84H64O18/c85-45-13-1-38(2-14-45)68-72-58(28-53(93)33-63(72)98)80-75-61(31-56(96)36-66(75)101-83(80)42-9-21-49(89)22-10-42)77(68)70(40-5-17-47(87)18-6-40)79-62-32-57(97)37-67-76(62)81(84(102-67)43-11-23-50(90)24-12-43)59-29-54(94)34-64(99)73(59)6 1360.41 BXGC0025801 callyberyne A C21H20 BZASOWOKZUQCSW-PICUFFSDSA-N C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C InChI=1S/C21H20/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h1-2,5,7,17,19H,9-15H2/b7-5-,19-17- (12Z,18Z)-henicosa-12,18-dien-1,3,8,10,20-pentayne 272.16 10778600 CHEMBL448827 BXGC0025802 Reticulataxanthin C33H44O2 JNRFHJQRIUJTNO-NMHJOPEOSA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)C)\C)\C)/C)/C)C InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11+,16-12+,21-19+,22-20+,25-13+,26-14+,27-17+,28-18+/t31-/m1/s1 (3E,5E,7E,9E,11E,13E,15E,17E,19E)-20-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one 472.33 101306769 BXGC0025803 Sesquicarene C15H24 MZOWOHKNFKJFFD-RRFJBIMHSA-N CC(=CCC[C@@]1(C)[C@H]2[C@@H]1CCC(=C2)C)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)10-14(13)15/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,15+/m0/s1 (1S,6R,7R)-4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-4-ene 204.19 11074502 BXGC0025804 ouabain C29H44O12 LPMXVESGRSUGHW-PCZRPPSHSA-N OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC1OC(C)[C@@H](C([C@@H]1O)O)O InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13?,15-,16+,17+,18+,19+,21+,22-,23?,24-,25?,26+,27-,28 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 584.28 52931492 BXGC0025805 Ceramicines B C26H32O4 AEPJQKVEJDKGIZ-RTBHCFDSSA-N O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C InChI=1S/C26H32O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,8-10,12-13,16,18,20-22,28H,5,7,11,14H2,1-4H3/t16-,18-,20+,21-,22+,23-,24-,25-,26-/m0/s1 408.23 42609928 CHEMBL515208 BXGC0025806 2,3,3-trimethyl-non-4-ene C12H24 PHLRMLKPHZLDKR-MDZDMXLPSA-N CCCC/C=C/C(C(C)C)(C)C InChI=1S/C12H24/c1-6-7-8-9-10-12(4,5)11(2)3/h9-11H,6-8H2,1-5H3/b10-9+ (E)-2,3,3-trimethylnon-4-ene 168.19 5365833 BXGC0025807 PHYSALIND C28H32O11 DUGJJSWZRHBJJK-FTJHYFBUSA-N O=C1O[C@@H]2C[C@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3([C@]2(C)C(=O)C=CC3)O)O1)C InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22-,23-,24-,25-,26+,27+,28-/m0/s1 544.19 90473381 BXGC0025808 1,3-Bis[(14R)-13,14-dihydro-13-methyl[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-14-yl]-2-propanone C43H32N2O9 NIQFOSSBJJDEES-FIRIVFDPSA-N O=C(C[C@@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2)C[C@@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C43H32N2O9/c1-44-30(38-24(7-9-32-42(38)53-19-47-32)26-5-3-21-11-34-36(51-17-49-34)15-28(21)40(26)44)13-23(46)14-31-39-25(8-10-33-43(39)54-20-48-33)27-6-4-22-12-35-37(52-18-50-35)16-29(22)41(27)45(31)2/h3-12,15-16,30-31H,13-14,17-20H2,1-2H3/t30-,3 720.21 101609071 BXGC0025809 Methylangolensate C27H34O7 YNMYHRYTRCKSMI-SQHTYAHXSA-N COC(=O)C[C@@H]1[C@]2(C)[C@H](CC(=O)C1(C)C)O[C@]13C(=C)[C@@H]2CC[C@@]3(C)[C@@H](OC(=O)C1)c1cocc1 InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18-,20-,23-,25-,26+,27-/m0/s1 470.23 21596327 CHEMBL483006 BXGC0025810 [[(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxybenzofuran-3-yl]methyl]beta-D-glucopyranoside C26H34O11 VTKHRLZMWODHJA-QMYUBYRNSA-N OCCCc1cc(OC)c2c(c1)[C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[C@@H](O2)c1ccc(c(c1)OC)O InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24-,26+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 95223221 BXGC0025811 n.a C30H48O8 CINLWRUNZZXUFO-IWOQXUKVSA-N O[C@H]1C[C@@]2(C)[C@@H]([C@@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)C[C@@H]([C@@]1([C@H]2CC(C)(C)[C@H](C1)O)C(=O)O)O)C InChI=1S/C30H48O8/c1-25(2)11-16-15-7-8-18-26(3)12-17(31)22(34)29(6,23(35)36)19(26)9-10-27(18,4)28(15,5)13-21(33)30(16,24(37)38)14-20(25)32/h15-22,31-34H,7-14H2,1-6H3,(H,35,36)(H,37,38)/t15-,16-,17-,18+,19-,20-,21-,22-,26+,27+,28+,29+,30+/m0/s1 536.33 BXGC0025812 5,4'dihydroxy-3,6,7,8,3'-Pentamethoxyflavone C20H20O9 HCAGTMLWEWVIJA-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC InChI=1S/C20H20O9/c1-24-11-8-9(6-7-10(11)21)15-17(25-2)13(22)12-14(23)18(26-3)20(28-5)19(27-4)16(12)29-15/h6-8,21,23H,1-5H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one 404.11 100625 50064898 CHEMBL59220 BXGC0025813 julibroside J31 C92H148O48 DXEIWTJRTBJALX-DTYQGDICSA-N OC[C@H]1O[C@@H](OC(=O)C23C[C@H](OC(=O)/C(=C\CCC(O[C@H]4O[C@@H](C)[C@@H]([C@H]([C@@H]4O)O)O)(C=C)C)/CO)C(CC3C3=CCC4C([C@@]3(C[C@H]2O)C)(C)CCC2C4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)O)O)[C InChI=1S/C92H148O48/c1-13-88(9,140-81-68(118)58(108)50(100)33(2)124-81)20-14-15-36(26-93)75(120)132-49-25-92(85(121)139-84-74(62(112)55(105)42(29-96)130-84)138-80-69(119)71(135-78-66(116)59(109)53(103)40(27-94)127-78)70(35(4)126-80)134-77-65(115)56(106)43 [(2S,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5R,6aS, 2020.91 44411378 CHEMBL219125 BXGC0025814 ent-abyssinone I C20H18O4 MITHUEHYZARDCT-GOSISDBHSA-N Oc1ccc2c(c1)O[C@H](CC2=O)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m1/s1 (2R)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one 322.12 53318464 CHEMBL1688177 BXGC0025815 Sulfurenic acid C31H50O4 XZEKQUYJGSOILA-ULCNFEHNSA-N CC(C(=C)CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)O)C(=O)O)C InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)23-17-26(33)31(8)22-11-12-24-28(4,5)25(32)14-15-29(24,6)21(22)13-16-30(23,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25-,26+,29-,30-,31-/m1/s1 (2R)-2-[(3R,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid 486.37 11294714 BXGC0025816 n.a C27H42O4 QOLRLLFJMZLYQJ-JERVBBMQSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@@H]1CC2=O)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21+,22+,24+,25+,26-,27-/m1/s1 430.31 BXGC0025817 n.a C123H84O78 MUZOXQDDCAUGFL-ZGOVZOTISA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@@H]4[C@H](COC(=O)c5cc(O)c(c(c5)O)O)O[C@@H]([C@H]5[C@@H]4OC(=O)c4cc(O)c(c(c4c4c(C(=O)O5)cc(c(c4O)O)O)O)O)OC(=O)c4cc(O)c(c(c4)O)O)c(c(c3c3c(C(=O)O[C@@H]2[C@@H]2[C@@H]1OC(=O)c1cc(Oc4 InChI=1S/C123H84O78/c124-39-1-24(2-40(125)70(39)142)106(167)182-21-59-98(101-103(121(187-59)199-108(169)26-5-43(128)72(144)44(129)6-26)196-116(177)33-15-53(138)77(149)87(159)64(33)62-30(113(174)194-101)12-50(135)75(147)85(62)157)191-119(180)37-17-55(140)8 2808.26 BXGC0025818 7,10,13-Eicosatrienoic acid C20H34O2 KSDMISMEMOGBFU-SPOHZTNBSA-N CCCCCC/C=C/C/C=C/C/C=C/CCCCCC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8,10-11,13-14H,2-6,9,12,15-19H2,1H3,(H,21,22)/b8-7+,11-10+,14-13+ (7E,10E,13E)-icosa-7,10,13-trienoic acid 306.26 5312532 BXGC0025819 Sarcandrolide B C36H42O11 XSXFCNQBVIDKGF-VRBARMLXSA-N OC/C=C(/C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(CO)C(=O)O[C@@]31[C@H]2CC1=C2[C@@H]3/C(=C(/C(=O)OC)\C)/C(=O)[C@@H]([C@]2([C@H]2[C@@H]1C2)C)O)C)\C InChI=1S/C36H42O11/c1-14(6-7-37)30(41)46-13-35(44)22-10-21(22)33(3)23(35)11-20-18(12-38)32(43)47-36(20)24(33)9-17-16-8-19(16)34(4)26(17)27(36)25(28(39)29(34)40)15(2)31(42)45-5/h6,16,19,21-24,27,29,37-38,40,44H,7-13H2,1-5H3/b14-6+,25-15-/t16-,19-,21-,22+,2 650.27 44627381 CHEMBL1077072 BXGC0025820 Calotropagenin C23H32O6 VRDLGTLMAZPOMK-CSWSNCTRSA-N O=C[C@]12C[C@@H](O)[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O InChI=1S/C23H32O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16-,17+,18+,19+,21+,22+,23-/m0/s1 (2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 404.22 14134976 CHEMBL495033 BXGC0025821 (-)-Dihydroclusin C22H28O7 FDHFWHRGVDRJIK-IRXDYDNUSA-N OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1cc(OC)c(c(c1)OC)OC InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1 (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol 404.18 332806 50259874 CHEMBL469916 BXGC0025822 n.a C59H74O34 JIOTTXFTUDTWTG-QKWBERRVSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)O)OC)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@ InChI=1S/C59H74O34/c1-25(64)81-23-37-49(88-55-46(75)43(72)40(69)33(19-60)83-55)45(74)48(77)57(86-37)89-51-50(87-39(68)16-12-27-9-13-29(65)32(18-27)80-3)36(22-63)85-58(52(51)90-56-47(76)44(73)41(70)34(20-61)84-56)93-59(24-82-38(67)15-11-26-10-14-31(79-2)30 1326.41 BXGC0025823 Cryptojaponol C21H30O3 CZEPBGSMIRTHKN-KKSFZXQISA-N COc1c(O)c2c(cc1C(C)C)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1 (4aS,10aS)-5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 330.22 11724205 CHEMBL243330 BXGC0025824 Methyl platyconate A C58H92O29 LXXMAYBNDHTYHL-NPGIEZDUSA-N OC[C@H]1O[C@@H](OC2C(O)CC3(C(C2(CO)C(=O)OC)CCC2(C3CC=C3C2(C)CC(C2(C3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OCC([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C58H92O29/c1-23-40(83-45-39(72)41(28(64)19-78-45)84-49-43(73)56(76,20-60)22-80-49)36(69)38(71)46(81-23)85-42-33(66)27(63)18-79-48(42)87-51(75)57-13-12-52(2,3)14-25(57)24-8-9-30-53(4)15-26(62)44(86-47-37(70)35(68)34(67)29(17-59)82-47)58(21-61,50(7 8a-O-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 4-O-methyl 2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,1 1252.57 11968767 BXGC0025825 (25s)-5alpha-cholestan-3beta,5,6beta,15alpha,26-pentaol C27H48O5 OVRQFVWSTBRXSY-DMSIPSRZSA-N OC[C@H](CCC[C@H]([C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)O)C)C InChI=1S/C27H48O5/c1-16(15-28)6-5-7-17(2)21-13-22(30)24-19-12-23(31)27(32)14-18(29)8-11-26(27,4)20(19)9-10-25(21,24)3/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22-,23+,24+,25+,26+,27-/m0/s1 (3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol 452.35 14778769 BXGC0025826 phytocassane B C20H30O4 XFRCVLKGZMPUFQ-ILKOOZTQSA-N C=CC1=CC(=O)[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)[C@H](O)[C@H](O)[C@@H](C1(C)C)O InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3/t10-,12-,14-,15+,16+,17-,18+,20-/m0/s1 (1R,4aS,4bS,5S,6R,7R,8aS,10aS)-2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one 334.21 10427023 BXGC0025827 Malabaricone B C21H26O4 KOAPDMKKECXPHX-UHFFFAOYSA-N Oc1ccc(cc1)CCCCCCCCC(=O)c1c(O)cccc1O InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one 342.18 163001 50182486 CHEMBL489354 BXGC0025828 Epipinoresinol 4'-O-glucoside C26H32O11 QLJNETOQFQXTLI-UNUWSXLRSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20+,21+,22-,23+,24+,25-,26+/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 520.19 21607712 BXGC0025829 Bhubaneswin C19H12O6 FPNXOLDQQJUBJG-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1c1c(O)ccc2c1oc(=O)cc2 InChI=1S/C19H12O6/c1-23-15-9-14-11(4-7-16(21)24-14)8-12(15)18-13(20)5-2-10-3-6-17(22)25-19(10)18/h2-9,20H,1H3 7-hydroxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one 336.06 5379164 BXGC0025830 n.a C21H37N3O2 ZSZIXCDEUHZLAH-BRRKZXQSSA-N CC[C@H](C(=NC(=N)N=C([C@@H](C/C(=C/C)/CC)CC)O)O)C/C(=C/C)/CC InChI=1S/C21H37N3O2/c1-7-15(8-2)13-17(11-5)19(25)23-21(22)24-20(26)18(12-6)14-16(9-3)10-4/h7,9,17-18H,8,10-14H2,1-6H3,(H3,22,23,24,25,26)/b15-7+,16-9+/t17-,18+ 363.29 BXGC0025831 n.a C19H24O7 FQVPJGXCVDLDQQ-KUXPDALCSA-N O=C1C=C(C)[C@@]2([C@]([C@H]1O)(C)[C@@H]1[C@H](O)[C@H]3OC(=O)[C@@H]([C@]1(C(=O)C2)C)[C@@H]3C)O InChI=1S/C19H24O7/c1-7-5-9(20)15(23)18(4)14-12(22)13-8(2)11(16(24)26-13)17(14,3)10(21)6-19(7,18)25/h5,8,11-15,22-23,25H,6H2,1-4H3/t8-,11-,12+,13-,14+,15-,17+,18+,19-/m0/s1 364.15 BXGC0025832 Vulgarol C20H36O2 LEOHDQKUMQKLMP-HHQLMWAKSA-N OC/C=C(/CC[C@H]1[C@](C)(O)CC[C@H]2[C@]1(C)CCCC2(C)C)\C InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17-,19+,20-/m1/s1 (1R,2R,4aR,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 308.27 12306731 BXGC0025833 L-Adenosine C10H13N5O4 OIRDTQYFTABQOQ-DEGSGYPDSA-N OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m0/s1 (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 267.1 448374 82533 BXGC0025834 n.a C31H42O11 GLRZOKRBGCLPAP-UGLGPMQLSA-N O=C[C@]12C[C@H]3O[C@@H]4O[C@H](C)C[C@H]([C@@]4(O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)O)O InChI=1S/C31H42O11/c1-15-8-24(34)31(37)27(39-15)41-22-11-29(14-32)18(10-21(22)42-31)4-5-20-19(29)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24-,26+,27+,28-,29- 590.27 BXGC0025835 n.a C9H14S3 KITBDRDWJWSJFE-SECBINFHSA-N C=CCSSC[C@H]1CSC=CC1 InChI=1S/C9H14S3/c1-2-5-11-12-8-9-4-3-6-10-7-9/h2-3,6,9H,1,4-5,7-8H2/t9-/m1/s1 218.03 BXGC0025836 Dichotomoside A C26H32O13 CMWSNZIIKSIMDM-OKOABTSWSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2c2cc(CCC(=O)O)cc(c2O)OC)CCC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O13/c1-36-16-9-12(3-5-19(28)29)7-14(21(16)32)15-8-13(4-6-20(30)31)10-17(37-2)25(15)39-26-24(35)23(34)22(33)18(11-27)38-26/h7-10,18,22-24,26-27,32-35H,3-6,11H2,1-2H3,(H,28,29)(H,30,31)/t18-,22-,23+,24-,26+/m1/s1 3-[3-[5-(2-carboxyethyl)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid 552.18 11203673 BXGC0025837 Litseagermacrane C15H24O2 RJCCYTWCDOEWGM-UCYCBVHCSA-N C[C@@H]1/C=C/[C@H](CCC(=C)C(=O)CC1)C(O)(C)C InChI=1S/C15H24O2/c1-11-5-8-13(15(3,4)17)9-7-12(2)14(16)10-6-11/h5,8,11,13,17H,2,6-7,9-10H2,1,3-4H3/b8-5+/t11-,13-/m1/s1 (4S,5E,7S)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one 236.18 10060039 CHEMBL453713 BXGC0025838 luteolin-7-O-alpha-L-rhamnoside C21H20O10 GRBYFYORPBZEIN-RWKYHZLCSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O InChI=1S/C21H20O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-8,18-24,26-28H,1H3/t8-,18-,19+,20+,21-/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 51358136 CHEMBL1689272 BXGC0025839 4,6,8-Megastigmatriene C13H20 BYDQKMZEOZVIJM-FPONQXLSSA-N C/C=C/C=C\1/C(=CCCC1(C)C)C InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9- (6E)-6-[(E)-but-2-enylidene]-1,5,5-trimethylcyclohexene 176.16 5369742 BXGC0025840 n.a C15H18O JPALUUYQBCVEEL-ZBXVJARNSA-N CCCCC/C=C\CC#CC#C/C=C\C=O InChI=1S/C15H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h6-7,13-15H,2-5,8H2,1H3/b7-6-,14-13- 214.14 BXGC0025841 (4S)-10-NOR-CALAMENEN-10-ONE C14H18O KIZXBPVAPQXAMH-NSHDSACASA-N CC([C@@H]1CCC(=O)c2c1cc(C)cc2)C InChI=1S/C14H18O/c1-9(2)11-6-7-14(15)12-5-4-10(3)8-13(11)12/h4-5,8-9,11H,6-7H2,1-3H3/t11-/m0/s1 (4S)-6-methyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one 202.14 73350586 CHEMBL2398795 BXGC0025842 Aglaiastatin C31H30N2O6 HSVMIKSELPDICN-OTEJJTPWSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)C2=C([C@H]1c1ccccc1)C(=O)N1[C@H](N2)CCC1)c(OC)cc(c3)OC InChI=1S/C31H30N2O6/c1-36-20-13-11-19(12-14-20)31-26(18-8-5-4-6-9-18)25-28(32-24-10-7-15-33(24)29(25)34)30(31,35)27-22(38-3)16-21(37-2)17-23(27)39-31/h4-6,8-9,11-14,16-17,24,26,32,35H,7,10,15H2,1-3H3/t24-,26+,30-,31-/m0/s1 526.21 9871534 CHEMBL513658 BXGC0025843 n.a C32H26O10 WJSPTHUPUYBNNI-FTJBHMTQSA-N COc1c(O)c(O)cc2c1[C@H]([C@H](C(=C2)C(=O)c1ccc(cc1)O)C(=O)c1ccc(cc1)O)c1ccc(c(c1OC)O)O InChI=1S/C32H26O10/c1-41-31-20(11-12-22(35)29(31)39)25-24-17(14-23(36)30(40)32(24)42-2)13-21(27(37)15-3-7-18(33)8-4-15)26(25)28(38)16-5-9-19(34)10-6-16/h3-14,25-26,33-36,39-40H,1-2H3/t25-,26+/m1/s1 570.15 BXGC0025844 n.a C136H96O88 PNHAHVIWBXOTAT-PVJSLWJUSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4[C@H](O)O[C@H]5[C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)c(c(c3c3cc(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]4O[C@@H](O)[C@H]5[C@H]( InChI=1S/C136H96O88/c137-42-1-25(2-43(138)74(42)154)117(181)217-109-105-61(21-201-121(185)30-10-50(145)78(158)90(170)66(30)67-31(125(189)213-105)11-51(146)79(159)91(67)171)209-133(197)113(109)221-129(193)38-13-53(148)81(161)97(177)101(38)205-57-17-33-65(8 3136.3 BXGC0025845 n.a C25H26O6 RZSZTRJSYGLKEM-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)CCc2c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C InChI=1S/C25H26O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8,11-12,26-28H,7,9-10H2,1-4H3 422.17 BXGC0025846 Deacetylnimbin C28H34O8 CTBHKOAPXBDFPX-PQYHCQQJSA-N COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)O InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1 498.23 10505484 CHEMBL1774398 BXGC0025847 n.a C30H50O ZDFUASMRJUVZJP-KCPLOLCQSA-N O[C@H]1CC[C@]2([C@@H](C1(C)C)CC=C1[C@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24+,27-,28-,29-,30+/m1/s1 426.39 BXGC0025848 XK-469 free acid, (R)- C17H13ClN2O4 NUQZXROIVGBRGR-SNVBAGLBSA-N C[C@H](C(=O)O)Oc1ccc(cc1)Oc1cnc2c(n1)cc(cc2)Cl InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1 (2R)-2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoic acid 344.06 3246729 CHEMBL1741037 BXGC0025849 Taxayuntin E C33H42O12 UNOXUAXKYZZGRD-IKNIGBTRSA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2(C2[C@]1(C)[C@@H](OC(=O)C)[C@H](O)C1=C(C)[C@H](C[C@]1([C@H]2OC(=O)c1ccccc1)C(O)(C)C)O)OC(=O)C InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)40)24(16)25(38)27(43-18(3)35)31(7)22(42-17(2)34)13-23-33(15-41-23,45-19(4)36)26(31)28(32)44-29(39)20-11-9-8-10-12-20/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26?,27-,28-,31+,32-,33-/m0/s1 630.27 5321669 BXGC0025850 n.a C9H11N3O2S ARINKVDYBABITQ-UHFFFAOYSA-N COc1ccc(cc1O)C=NNC(=N)S InChI=1S/C9H11N3O2S/c1-14-8-3-2-6(4-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15) [(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea 225.06 704492 50241211 BXGC0025851 Lupeol C30H50O MQYXUWHLBZFQQO-JGGBMTAGSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@](C1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29?,30+/m0/s1 (1R,3aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 426.39 73040 BXGC0025852 n.a C21H26O6 HWEDUYYNFQNDIU-QWHCGFSZSA-N COc1cc(O)c(cc1OC)C[C@@H]([C@@H](Cc1cc2OCOc2cc1O)C)C InChI=1S/C21H26O6/c1-12(5-14-7-18(24-3)19(25-4)9-16(14)22)13(2)6-15-8-20-21(10-17(15)23)27-11-26-20/h7-10,12-13,22-23H,5-6,11H2,1-4H3/t12-,13+/m0/s1 6-[(2R,3S)-4-(2-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol 374.17 76331995 CHEMBL3104946 BXGC0025853 3,4,8,10-Tetrahydroxy-2-(Hydroxymethyl)-9-Methoxy-3,4,4A,10B-Tetrahydro-2H-Pyrano[3,2-C]Isochromen-6-One;Hydrate C14H16O9.H2O QCWSXSAFDSGKAT-UHFFFAOYSA-N OCC1OC2C(C(C1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC.O InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;hydrate 328.08 6419883 CHEMBL1402585 BXGC0025854 Brevipolide G C21H22O7 BJDMHAYLPGRUFH-HIELJHRRSA-N O=C(O[C@H](C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]1CC=CC(=O)O1)O)C)/C=C/c1ccc(cc1)O InChI=1S/C21H22O7/c1-12(27-19(24)10-7-13-5-8-14(22)9-6-13)20(25)15-11-16(15)21(26)17-3-2-4-18(23)28-17/h2,4-10,12,15-17,21-22,26H,3,11H2,1H3/b10-7+/t12-,15-,16-,17+,21-/m0/s1 [(2S)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 386.14 71522010 CHEMBL2337108 BXGC0025855 3-METHYL-1-HEXANOL C7H16O YGZVAQICDGBHMD-UHFFFAOYSA-N CCCC(CCO)C InChI=1S/C7H16O/c1-3-4-7(2)5-6-8/h7-8H,3-6H2,1-2H3 3-methylhexan-1-ol 116.12 25793 BXGC0025856 2,4,4'-Trimethoxy-3',6-dihydroxybenzophenone C16H16O6 IXTAHZCXYKMOGJ-UHFFFAOYSA-N COc1cc(O)c(c(c1)OC)C(=O)c1ccc(c(c1)O)OC InChI=1S/C16H16O6/c1-20-10-7-12(18)15(14(8-10)22-3)16(19)9-4-5-13(21-2)11(17)6-9/h4-8,17-18H,1-3H3 (2-hydroxy-4,6-dimethoxyphenyl)-(3-hydroxy-4-methoxyphenyl)methanone 304.09 101763992 BXGC0025857 ampelopsin C15H12O8 KJXSIXMJHKAJOD-LSDHHAIUSA-N Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one 320.05 161557 CHEMBL3348861 BXGC0025858 8-O-Methylsachaconitine C24H39NO4 PUJPMGBYYYNBII-OGVVJMRYSA-N CO[C@H]1C[C@@]2(OC)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@@H]2C[C@@H]1[C@@](CN4CC)(C)CC[C@@H]3OC)O InChI=1S/C24H39NO4/c1-6-25-12-22(2)8-7-18(28-4)24-14-9-13-16(27-3)11-23(29-5,19(14)20(13)26)15(21(24)25)10-17(22)24/h13-21,26H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22+,23+,24-/m1/s1 405.29 101713176 BXGC0025859 Dehydrocoreximine C19H17NO4 JINZPDPFJUIUQY-UHFFFAOYSA-O COC1=Cc2c[n+]3CCc4c(c3cc2=CC1=O)cc(c(c4)OC)O InChI=1S/C19H17NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h5-10,22H,3-4H2,1-2H3/p+1 2-hydroxy-3,10-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-11-one 324.12 101731565 BXGC0025860 n.a C82H102N14O25 BFGWTGFCCHCPDG-FBBTTXGWSA-N COC(=O)CC[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C([C@H](CCCCN=C(C[C@H](N=C1O)C(=N[C@H](C(=O)O)Cc1ccccc1)O)O)N=C([C@@H](N=C([C@H]([C@H](O)C)N=C([C@@H](N=C([C@@H](N=C(O)C)Cc1ccccc1)O)CO)O)O)Cc1ccc(cc1 InChI=1S/C82H102N14O25/c1-45(99)69(95-78(115)64(44-98)93-72(109)56(84-46(2)100)36-47-16-7-4-8-17-47)80(117)90-58(38-50-24-28-52(101)29-25-50)74(111)85-54-22-13-14-34-83-66(103)41-59(75(112)92-62(82(119)120)40-49-20-11-6-12-21-49)88-71(108)55(32-33-68(106) 1682.71 BXGC0025861 ballodiolic acid C20H34O4 BIRYTQFFNQPJBQ-UXWDVIHESA-N OCCC(CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C)CO InChI=1S/C20H34O4/c1-14-7-10-20(3)16(18(23)24)5-4-6-17(20)19(14,2)11-8-15(13-22)9-12-21/h5,14-15,17,21-22H,4,6-13H2,1-3H3,(H,23,24)/t14-,15?,17-,19+,20+/m1/s1 (4aR,5S,6R,8aR)-5-[5-hydroxy-3-(hydroxymethyl)pentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 338.25 10315101 BXGC0025862 Levothyroxine C15H11I4NO4 XUIIKFGFIJCVMT-LBPRGKRZSA-N OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid 776.69 5819 DB00451 T44 50301375 CHEMBL1624 BXGC0025863 (+)-Ampelopsin C15H12O8 KJXSIXMJHKAJOD-LSDHHAIUSA-M [O-]c1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/p-1/t14-,15+/m0/s1 (2R,3R)-3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-5-olate 319.05 25244375 BXGC0025864 Ethyl 4,5-dicaffeoyl quinate C27H28O12 RGAMPVVUXFUXES-HRPIDZGFSA-N CCOC(=O)[C@]1(O)C[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C27H28O12/c1-2-37-26(35)27(36)13-21(32)25(39-24(34)10-6-16-4-8-18(29)20(31)12-16)22(14-27)38-23(33)9-5-15-3-7-17(28)19(30)11-15/h3-12,21-22,25,28-32,36H,2,13-14H2,1H3/b9-5+,10-6+/t21-,22-,25-,27+/m0/s1 ethyl (1R,3S,4S,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate 544.16 44559079 CHEMBL517458 BXGC0025865 Prostratol C30H36O4 PEALLWJXGZSLMC-NDEPHWFRSA-N CC(=CCc1c2O[C@@H](CC(=O)c2cc(c1O)CC=C(C)C)c1ccc(c(c1)CC=C(C)C)O)C InChI=1S/C30H36O4/c1-18(2)7-10-21-15-22(12-14-26(21)31)28-17-27(32)25-16-23(11-8-19(3)4)29(33)24(30(25)34-28)13-9-20(5)6/h7-9,12,14-16,28,31,33H,10-11,13,17H2,1-6H3/t28-/m0/s1 (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 460.26 45268825 CHEMBL561966 BXGC0025866 n.a C23H27NO11 BSOLHSZWRMTETL-ADDRHUGUSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C=Cc1ccc[n+](c1)CC(=O)O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H27NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-8,11,13-14,16,18-20,22-23,25,28-30H,1,9-10H2,(H-,26,27,31,32)/t13-,14+,16-,18-,19+,20-,22+,23+/m1/s1 493.16 BXGC0025867 n.a C30H42O10 FYZXLNYZJHWILH-PERZTNANSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](C(=C)[C@@H](OC(=O)/C(=C\C)/C)C[C@H](C(=C)C)O)[C@H](O)[C@@H]([C@@](C1=O)(C)O)OC(=O)/C(=C\C)/C)/C InChI=1S/C30H42O10/c1-11-16(6)27(34)38-21(14-20(31)15(4)5)19(9)22-23(32)26(40-29(36)18(8)13-3)30(10,37)25(33)24(22)39-28(35)17(7)12-2/h11-13,20-24,26,31-32,37H,4,9,14H2,1-3,5-8,10H3/b16-11-,17-12-,18-13-/t20-,21+,22+,23+,24-,26+,30+/m1/s1 562.28 BXGC0025868 n.a C40H64O14 TYOQVNKJFHCYPE-YRIYAPKHSA-N C[C@@H]1O[C@H]2C[C@@H]1OC(=O)[C@@H](O)[C@]1(O)O[C@H](CC[C@H]1C)C(C)(C)[C@H](O)C/C=C/[C@@H]1C[C@@H](OC(=O)[C@@H]([C@@]3(O[C@H](C([C@@H](C/C=C/2)O)(C)C)CC[C@H]3C)O)O)[C@@H](O1)C InChI=1S/C40H64O14/c1-21-15-17-31-37(5,6)29(41)13-9-11-26-20-28(24(4)50-26)52-36(46)34(44)40(48)22(2)16-18-32(54-40)38(7,8)30(42)14-10-12-25-19-27(23(3)49-25)51-35(45)33(43)39(21,47)53-31/h9-12,21-34,41-44,47-48H,13-20H2,1-8H3/b11-9+,12-10+/t21-,22-,23+,2 768.43 BXGC0025869 n.a C11H20O4 JHSRSEOMALBHGQ-HOTMZDKISA-N CC([C@H]1[C@@H](C[C@H]([C@H]([C@@H]1O)O)C)C(=O)O)C InChI=1S/C11H20O4/c1-5(2)8-7(11(14)15)4-6(3)9(12)10(8)13/h5-10,12-13H,4H2,1-3H3,(H,14,15)/t6-,7-,8+,9-,10-/m1/s1 216.14 BXGC0025870 n.a C19H21NO3 FQXXSQDCDRQNQE-WRGHYRGKSA-O COC1=CC=C2[C@@]34C1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1OC InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18?,19+/m1/s1 (4R,12bS)-7,9-dimethoxy-3-methyl-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium 312.16 BXGC0025871 3,5,7-Trihydroxy-2-[4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Chromen-4-One C21H20O12 YLWQTYZKYGNKPI-HMGRVEAOSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 3,5,7-trihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 464.1 9934142 226183 CHEMBL1222354 BXGC0025872 11-hydroxy-1,4-androstadiene-3,17-dione C19H24O3 ZHOLUHXKCIXGSR-GBHAUCNQSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1 (8S,9S,10R,11R,13S,14S)-11-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione 300.17 111337 91720 BXGC0025873 n.a C20H18O10 RNVUDWOQYYWXBJ-KRLKJCFRSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 418.09 11625890 CHEMBL477730 BXGC0025874 ALSTONINE C21H20N2O3 WYTGDNHDOZPMIW-RCBQFDQVSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1Cc1n(C2)ccc2c1nc1c2cccc1)C InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1 348.15 441979 CHEMBL1187439 BXGC0025875 n.a C15H24N2O2 JVYKIBAJVKEZSQ-RGDJUOJXSA-N O[C@H]1CCN2[C@@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)CCC2 InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12+,13-,14+/m1/s1 264.18 12310677 BXGC0025876 Acetoside C29H36O15 FBSKJMQYURKNSU-ZLSOWSIRSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 5281800 50241867 CHEMBL444478 BXGC0025877 n.a C19H22O5 NBJKTAQUPAAPLZ-VOJFVSQTSA-N OCCc1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)O InChI=1S/C19H22O5/c1-11-14-8-12(6-7-20)9-17(23-3)19(14)24-18(11)13-4-5-15(21)16(10-13)22-2/h4-5,8-11,18,20-21H,6-7H2,1-3H3/t11-,18-/m0/s1 330.15 BXGC0025878 n.a C30H36O6 CDNAGJNJVFLMRS-SIBVEZHUSA-N CC(=CC[C@H](C(=C)C)Cc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)C InChI=1S/C30H36O6/c1-16(2)7-9-19(18(5)6)13-23-28(34)22(11-8-17(3)4)29(35)27-25(33)15-26(36-30(23)27)21-12-10-20(31)14-24(21)32/h7-8,10,12,14,19,26,31-32,34-35H,5,9,11,13,15H2,1-4,6H3/t19-,26-/m0/s1 492.25 BXGC0025879 7,4'-Dihydroxy-3'-prenylflavan C20H22O3 HORNIGLAKNPZGF-IBGZPJMESA-N CC(=CCc1cc(ccc1O)[C@@H]1CCc2c(O1)cc(cc2)O)C InChI=1S/C20H22O3/c1-13(2)3-4-15-11-16(6-9-18(15)22)19-10-7-14-5-8-17(21)12-20(14)23-19/h3,5-6,8-9,11-12,19,21-22H,4,7,10H2,1-2H3/t19-/m0/s1 (2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol 310.16 10990534 CHEMBL456062 BXGC0025880 kadsuphilol A C22H26O7 CWTKKMAJNZCARV-PJYBLOJUSA-N COc1cc2C[C@@H](C)[C@@H](C)[C@H](c3c(c2c(c1OC)O)c(OC)c1c(c3)OCO1)O InChI=1S/C22H26O7/c1-10-6-12-7-14(25-3)20(26-4)19(24)16(12)17-13(18(23)11(10)2)8-15-21(22(17)27-5)29-9-28-15/h7-8,10-11,18,23-24H,6,9H2,1-5H3/t10-,11-,18-/m1/s1 402.17 14827760 CHEMBL447240 BXGC0025881 n.a C29H34O13 GFQPYMAACFELLT-YQKDTHPVSA-N OC(=O)C[C@@](CC(=O)OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2C)O[C@@H](CC3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O)(O)C InChI=1S/C29H34O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-8,17-18,23-25,28,34-38H,9-12H2,1-3H3,(H,31,32)/t17-,18+,23+,24-,25+,28-,29-/m0/s1 (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-6,8-dimethyl-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid 590.2 BXGC0025882 Ochratoxin-A C20H18ClNO6 RWQKHEORZBHNRI-UHFFFAOYSA-N CC1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=NC(C(=O)O)Cc1ccccc1)O InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26) 2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoic acid 403.08 4580 BXGC0025883 Isopimaradiene C20H32 VCOVNILQQQZROK-QGZVKYPTSA-N C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCCC3(C)C)C1 InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17-,19-,20+/m0/s1 (2S,4aS,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene 272.25 13969536 BXGC0025884 Isoquercitrin C21H20O12 OFVMWMCWOZJOOS-UHFFFAOYSA-N OCC1OC(O)C(C(C1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)20(21(30)32-13)33-19-16(28)14-11(26)4-8(23)5-12(14)31-18(19)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,20-27,29-30H,6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxychromen-4-one 464.1 57339948 BXGC0025885 n.a C28H32O6 GRJWQUZZGDMRDZ-SMKMONIXSA-N OC[C@@H](c1c(C)cc2c(c1C)C(=O)[C@@]1([C@H]2[C@@H]2[C@@]1(C)C(=O)c1c2cc(C)c(c1C)[C@H](CO)O)C)O InChI=1S/C28H32O6/c1-11-7-15-21(13(3)19(11)17(31)9-29)25(33)27(5)23(15)24-16-8-12(2)20(18(32)10-30)14(4)22(16)26(34)28(24,27)6/h7-8,17-18,23-24,29-32H,9-10H2,1-6H3/t17-,18-,23+,24+,27-,28-/m0/s1 464.22 BXGC0025886 14-hydroxy-9-epi-caryophyllene C15H24O MGIQTXDHQJGPEZ-PJWHXWNJSA-N OC/C/1=C\CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6-/t13-,14+/m0/s1 [(1R,4Z,9R)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undec-4-enyl]methanol 220.18 12300118 BXGC0025887 5-Hydroxyflavone C15H10O3 IYBLVRRCNVHZQJ-UHFFFAOYSA-N Oc1cccc2c1c(=O)cc(o2)c1ccccc1 InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H 5-hydroxy-2-phenylchromen-4-one 238.06 68112 50049385 CHEMBL16807 BXGC0025888 n.a C42H72O13 UWUZNWOONZAPGM-IXFCREGPSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,55-37-34(50)32(48)30(46)25(54-37)19-52-36-33(49)31(47)29(45)21(3)53-36)22-12-15-41(8)28(22)23(43)17-27-39(6)18-24(44)35(51)38(4,5)26(39)13-16-40(27,41)7/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24+,25+,26-,27 784.5 BXGC0025889 19Alpha-Acetoxy-7Beta,28-Dihydroxyarbor-1,9(11)-Dien-3-One C32H48O5 UQQISWXMPCJXQY-DMDMSIRMSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)OC(=O)C)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C InChI=1S/C32H48O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9-11,18,21-24,26-27,33,35H,12-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1 [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,13,13b-decahydro-1H-cyclopenta[a]chrysen-1-yl] acetate 512.35 56599867 CHEMBL1835874 BXGC0025890 n.a C11H18O5 PAZKVHTZNPAXBQ-AVPPRXQKSA-N CC[C@@H]1C[C@](OC1=O)(C)[C@@](C(=O)OC)(O)C InChI=1S/C11H18O5/c1-5-7-6-10(2,16-8(7)12)11(3,14)9(13)15-4/h7,14H,5-6H2,1-4H3/t7-,10-,11-/m1/s1 230.12 BXGC0025891 n.a C16H22O2 NWLNPDFDTSFGEU-NJNKKQILSA-N CO[C@H]1C/C(=C/Cc2c(C/C(=C/1)/C)occ2C)/C InChI=1S/C16H22O2/c1-11-5-6-15-13(3)10-18-16(15)9-12(2)8-14(7-11)17-4/h5,8,10,14H,6-7,9H2,1-4H3/b11-5+,12-8+/t14-/m0/s1 246.16 BXGC0025892 n.a C25H43NO2 GHNBRNPKCNRJOJ-FQOZTUROSA-N CCCCC/C=C\CCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C InChI=1S/C25H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,21H,3-6,9-20,23H2,1-2H3/b8-7-,24-21- 389.33 BXGC0025893 n.a C20H21NO4 QZLIBOXIXWAWSR-HOTGVXAUSA-O COc1cc2c(cc1O)C[C@@H]1[N+]([C@H]2Cc2c1cc1c(c2)OCO1)(C)C InChI=1S/C20H21NO4/c1-21(2)15-4-11-6-17(22)18(23-3)8-13(11)16(21)5-12-7-19-20(9-14(12)15)25-10-24-19/h6-9,15-16H,4-5,10H2,1-3H3/p+1/t15-,16-/m0/s1 340.15 BXGC0025894 farnesylacetic acid C17H28O2 ZGIGZINMAOQWLX-NCZFFCEISA-N C/C(=C\CC/C(=C/COC(=O)C)/C)/CCC=C(C)C InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+ [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] acetate 264.21 638500 CHEMBL3184169 BXGC0025895 n.a C20H26O4 BAHLYRYDRNWKKI-GDIVAPDVSA-N C/C=C(\C(=O)O[C@@H]1c2c(C)coc2C[C@]23[C@@]1(C)[C@@H](C)CC[C@@H]3O2)/C InChI=1S/C20H26O4/c1-6-11(2)18(21)23-17-16-12(3)10-22-14(16)9-20-15(24-20)8-7-13(4)19(17,20)5/h6,10,13,15,17H,7-9H2,1-5H3/b11-6-/t13-,15-,17+,19-,20-/m0/s1 330.18 44445652 CHEMBL253986 BXGC0025896 R(+)-Gomisin M1 C22H26O6 OGJPBGDUYKEQLA-UHFFFAOYSA-N COc1cc2CC(C)C(C)Cc3c(c2c(c1OC)O)c(OC)c1c(c3)OCO1 InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3 386.17 5321170 BXGC0025897 2-(2,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one C18H16O9 OYWQHIBOJZVBSB-UHFFFAOYSA-N COc1cc(O)c(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O InChI=1S/C18H16O9/c1-24-12-5-8(19)7(4-9(12)20)11-6-10(21)13-14(22)17(25-2)15(23)18(26-3)16(13)27-11/h4-6,19-20,22-23H,1-3H3 376.08 131836656 BXGC0025898 CampneosideII C29H36O16 XDAXWJHQKZRSEY-XHJPSFMXSA-N OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 10009317 BXGC0025899 (R)-4-Tetradecanol C14H30O HRDGAIGDKJXHIU-CQSZACIVSA-N CCCCCCCCCC[C@@H](CCC)O InChI=1S/C14H30O/c1-3-5-6-7-8-9-10-11-13-14(15)12-4-2/h14-15H,3-13H2,1-2H3/t14-/m1/s1 (4R)-tetradecan-4-ol 214.23 13109011 BXGC0025900 ganomycin A C21H28O5 YMBZMWGZXRRFEN-KPJMVHGFSA-N OC/C(=C/CC/C(=C/CC/C(=C/Cc1cc(O)ccc1O)/C(=O)O)/C)/C InChI=1S/C21H28O5/c1-15(5-3-7-16(2)14-22)6-4-8-17(21(25)26)9-10-18-13-19(23)11-12-20(18)24/h6-7,9,11-13,22-24H,3-5,8,10,14H2,1-2H3,(H,25,26)/b15-6+,16-7+,17-9- (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoic acid 360.19 9841824 CHEMBL496059 BXGC0025901 Rhamnocitrin 3-O-glucoside C22H22O11 ULVBHEFDGPIWAT-LFXZADKFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-11-6-12(25)15-13(7-11)31-20(9-2-4-10(24)5-3-9)21(17(15)27)33-22-19(29)18(28)16(26)14(8-23)32-22/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 462.12 14704550 BXGC0025902 (4betaH)-5alpha-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-2-oxo-1(10),11(13)-guaiadien-12,6alpha-olide C20H24O6 SKWQNPANRJEPQJ-JTOVZCNQSA-N C/C=C(/C(=O)O[C@H]1CC(=C2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@@H](CC2=O)C)C)\C InChI=1S/C20H24O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h6,11,14-15,17,24H,5,7-8H2,1-4H3/b9-6+/t11-,14+,15-,17+,20-/m1/s1 [(3aR,4S,9R,9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 360.16 24814493 BXGC0025903 5,4',1''-Trihydroxy-6,7-(3'',3''-dimethylchroman)flavone C20H18O6 LNOUAWTWAHZUJH-CYBMUJFWSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc1c(c2O)[C@H](O)CC(O1)(C)C InChI=1S/C20H18O6/c1-20(2)9-13(23)18-16(26-20)8-15-17(19(18)24)12(22)7-14(25-15)10-3-5-11(21)6-4-10/h3-8,13,21,23-24H,9H2,1-2H3/t13-/m1/s1 (4R)-4,5-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one 354.11 102154220 BXGC0025904 n.a C14H13N2O4 RSQCLIIDXPICDI-WCQYABFASA-N OC[C@@H]([C@H]1N=C(C=C2[C]1Nc1c2cccc1)C(=O)O)O InChI=1S/C14H13N2O4/c17-6-11(18)13-12-8(5-10(16-13)14(19)20)7-3-1-2-4-9(7)15-12/h1-5,11,13,15,17-18H,6H2,(H,19,20)/t11-,13+/m0/s1 274.1 BXGC0025905 n.a C23H34O15 FYZYXYLPBWLLGI-NUHNKWQASA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22+,23+/m1/s1 methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 550.19 71720357 CHEMBL2311860 BXGC0025906 Perilloside B C16H24O7 CDSQRAACZGXZNE-MMNFBHMQSA-N OC[C@H]1O[C@@H](OC(=O)C2=CC[C@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O7/c1-8(2)9-3-5-10(6-4-9)15(21)23-16-14(20)13(19)12(18)11(7-17)22-16/h5,9,11-14,16-20H,1,3-4,6-7H2,2H3/t9-,11-,12-,13+,14-,16+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate 328.15 21631012 BXGC0025907 Gynosaponin VI C60H102O26 UCSWTRGFNNYKGG-VBTTWUIVSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C InChI=1S/C60H102O26/c1-24(2)12-11-16-60(10,86-55-50(85-52-46(75)42(71)37(66)26(4)78-52)48(40(69)31(23-63)81-55)83-51-45(74)41(70)36(65)25(3)77-51)27-13-18-59(9)35(27)28(64)20-33-57(7)17-15-34(56(5,6)32(57)14-19-58(33,59)8)82-54-49(44(73)39(68)30(22-62)80- (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5 1238.67 102165752 BXGC0025908 n.a C19H32O5 QANNRJPWPQWDMF-GVLSGGHMSA-N OCC([C@@H]1CC[C@@H]2C(=CC[C@H]3[C@H]2CC[C@H]([C@]3(C)CO)O)C1)(CO)O InChI=1S/C19H32O5/c1-18(9-20)16-6-2-12-8-13(19(24,10-21)11-22)3-4-14(12)15(16)5-7-17(18)23/h2,13-17,20-24H,3-11H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1 340.22 BXGC0025909 n.a C22H28O2 FNKDWYBLURKAMD-WLRLJWMZSA-N CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2[C@@H](COC(=O)c1ccccc1)C InChI=1S/C22H28O2/c1-15-9-11-19-16(2)10-12-20(21(19)13-15)17(3)14-24-22(23)18-7-5-4-6-8-18/h4-8,13,17,19-21H,2,9-12,14H2,1,3H3/t17-,19-,20-,21+/m1/s1 324.21 BXGC0025910 13-methylpentadecanoic acid C16H32O2 WWASUAHHCLARMF-UHFFFAOYSA-N CCC(CCCCCCCCCCCC(=O)O)C InChI=1S/C16H32O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18) 13-methylpentadecanoic acid 256.24 146501 BXGC0025911 1beta,11alpha-Bis(4-hydroxyphenyl)-2alpha-[2alpha-(4-hydroxyphenyl)-3beta-(3,5-dihydroxyphenyl)-6-(beta-D-glucopyranosyloxy)-2,3-dihydrobenzofuran-4-yl]-3-hydroxy-5,6beta-[(S)-2-(4-hydroxyphenyl)-1-oxaethane-1,2-diyl]-1,2,11,11abeta-tetrahydro-6H-dibenzo[ C62H52O17 WHWCWNQIRQFICJ-OWYPFLQCSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@H](c3c(c2)[C@H]2[C@H](c3ccc(cc3)O)[C@@H]3c4c2c(O)cc2c4[C@H](c4c([C@@H]3c3ccc(cc3)O)c(O)cc(c4)O)[C@H](O2)c2ccc(cc2)O)c2cc(O)cc(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C62H52O17/c63-25-45-57(73)58(74)59(75)62(79-45)76-38-22-40(50-43(23-38)77-60(28-5-13-33(66)14-6-28)48(50)30-17-35(68)19-36(69)18-30)51-47(27-3-11-32(65)12-4-27)55-46(26-1-9-31(64)10-2-26)49-39(20-37(70)21-41(49)71)52-54-44(24-42(72)53(51)56(54)55 1068.32 21606280 BXGC0025912 gentamicin A C18H36N4O10 LKKVGKXCMYHKSL-KDDNQOJDSA-N OC[C@H]1O[C@H](OC2C(N)CC(C(C2O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)NC)O)N)C([C@H]([C@@H]1O)O)N InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5?,6?,7-,8-,9?,10+,11-,12-,13-,14?,15?,16?,17-,18-/m1/s1 (2R,3S,4R,6S)-5-amino-6-[4,6-diamino-3-[(2R,3R,4S,5S)-3,5-dihydroxy-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol 468.24 91692120 BXGC0025913 Isopenniclavine C16H18N2O2 KCHBNRCSCHMJFD-GDBMZVCRSA-N OC[C@]1(O)CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16-/m1/s1 (6aR,9R)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline-9-ol 270.14 12311156 BXGC0025914 Abruquinone C C19H20O8 JUJPNIDLVJQYEY-UHFFFAOYSA-N COC1=C(OC)C(=O)C(=CC1=O)C1COc2c(C1)cc(c(c2OC)OC)O InChI=1S/C19H20O8/c1-23-16-13(21)7-11(14(22)18(16)25-3)10-5-9-6-12(20)17(24-2)19(26-4)15(9)27-8-10/h6-7,10,20H,5,8H2,1-4H3 5-(6-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione 376.12 44257520 BXGC0025915 2,3,4,5-tetrabromo-6-(3,5-dibromo-2-methoxy-phenoxy)phenol C13H6Br6O3 PIKRCPZZFYHEJP-UHFFFAOYSA-N COc1c(cc(cc1Br)Br)Oc1c(O)c(Br)c(c(c1Br)Br)Br InChI=1S/C13H6Br6O3/c1-21-12-5(15)2-4(14)3-6(12)22-13-10(19)8(17)7(16)9(18)11(13)20/h2-3,20H,1H3 2,3,4,5-tetrabromo-6-(3,5-dibromo-2-methoxyphenoxy)phenol 683.54 11978698 CHEMBL374972 BXGC0025916 n.a C21H24N2O3 RLUORQGMBKDXPO-FTTMIZDQSA-N COC(=O)[C@]12[C@H]3C[C@@]4(C2O)C(C2N3C/C(=C/C)/C1C2)Nc1c4cccc1 InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13?,15?,16-,17?,18?,20+,21+/m1/s1 352.18 21550782 BXGC0025917 Staphylionoside E C19H32O8 YAYNNRVFBBEPHH-OVNIWKDCSA-N OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C(=C([C@H]2O)C)/C=C/[C@@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,9,12-18,20-25H,7-8H2,1-4H3/b6-5+/t9-,12-,13+,14+,15+,16-,17+,18+/m0/s1 (2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 388.21 11211418 BXGC0025918 Epoxyazadiradione C28H34O6 NEYCGDYQBQONFC-GGPFZBFUSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)[C@H]([C@@]3(CC2)C)c1ccoc1)C InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20-,21-,23-,25-,26+,27+,28-/m1/s1 466.24 49863985 92409 CHEMBL1214684 BXGC0025919 oleuropein C25H32O13 RFWGABANNQMHMZ-AGKURNLASA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H](/C/2=C/C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24+,25-/m0/s1 methyl (4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 540.18 53297357 BXGC0025920 n.a C25H28O4 MLXUEMGNSDHQTJ-HSZRJFAPSA-N CC(=CCc1c2O[C@H](CC(=O)c2cc(c1O)CC=C(C)C)c1ccc(cc1)O)C InChI=1S/C25H28O4/c1-15(2)5-7-18-13-21-22(27)14-23(17-8-10-19(26)11-9-17)29-25(21)20(24(18)28)12-6-16(3)4/h5-6,8-11,13,23,26,28H,7,12,14H2,1-4H3/t23-/m1/s1 392.2 BXGC0025921 n.a C15H26O2 KHPLSAWGYMTNML-UZQMHCEWSA-N CC1=CC[C@@H](CC1)[C@](C/C=C/C(O)(C)C)(O)C InChI=1S/C15H26O2/c1-12-6-8-13(9-7-12)15(4,17)11-5-10-14(2,3)16/h5-6,10,13,16-17H,7-9,11H2,1-4H3/b10-5+/t13-,15-/m0/s1 238.19 BXGC0025922 n.a C4H3Br3O KBGOGHOUQFDUTN-UHFFFAOYSA-N BrCC(=O)C=C(Br)Br InChI=1S/C4H3Br3O/c5-2-3(8)1-4(6)7/h1H,2H2 303.77 BXGC0025923 Docosyl caffeate C31H52O4 GUWHMEMJBCLEBP-BZZOAKBMSA-N CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C\c1ccc(c(c1)O)O InChI=1S/C31H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-31(34)25-23-28-22-24-29(32)30(33)27-28/h22-25,27,32-33H,2-21,26H2,1H3/b25-23- docosyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate 488.39 90656859 BXGC0025924 n.a C27H31NO12 RTLOXEMMJLUKBN-FFHVILEJSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@@H]1OC(=O)C[C@@]21C(=Nc1c2cccc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H31NO12/c1-3-12-13(8-18-27(9-19(30)39-18)15-6-4-5-7-16(15)28-26(27)35)14(23(34)36-2)11-37-24(12)40-25-22(33)21(32)20(31)17(10-29)38-25/h3-7,11-13,17-18,20-22,24-25,29,31-33H,1,8-10H2,2H3,(H,28,35)/t12-,13+,17-,18+,20-,21+,22-,24+,25+,27-/m1/s1 561.18 BXGC0025925 n.a C21H24O11 YOVYWMDLYSJYPO-UGUVDVTISA-N OC[C@H]1O[C@@H](O[C@@H]2Cc3c(O)cc(cc3O[C@@H]2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2/t15-,16-,17-,18+,19-,20-,21-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 452.13 21626710 BXGC0025926 n.a C23H42N2 MJGLREGOLPEPID-RGEHTICMSA-N N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](N(C)C)C)C)C InChI=1S/C23H42N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-/m1/s1 346.33 BXGC0025927 (3S-trans)-4-hydroxymellein C10H10O4 STSOHAOGZMLWFR-CDUCUWFYSA-N C[C@@H]1OC(=O)c2c([C@H]1O)cccc2O InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9-/m0/s1 (3S,4R)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one 194.06 119025905 CHEMBL3577240 BXGC0025928 Jioglutoside B C23H34O13 LOPVRRKXBOZTKE-KVQLXEMKSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CCC2=C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H34O13/c1-8-4-5-10-11(20(30)31-3)6-32-21(13(8)10)36-23-19(29)17(27)15(25)12(35-23)7-33-22-18(28)16(26)14(24)9(2)34-22/h6,9-10,12-19,21-29H,1,4-5,7H2,2-3H3/t9-,10+,12+,13+,14+,15+,16+,17-,18+,19+,21-,22+,23-/m0/s1 methyl (1S,4aS,7aS)-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 518.2 11968648 BXGC0025929 Obtusilactone B C21H34O3 RWMHGSZPUZTJHR-CDZXRVQOSA-N CCCCCCCC/C=C/CCCCC/C=C/1\C(=O)OC(=C)[C@H]1O InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,17,20,22H,2-9,12-16H2,1H3/b11-10+,19-17-/t20-/m1/s1 (3Z,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one 334.25 101286261 BXGC0025930 n.a C15H24Br2O DKTCDYQKNAKCBB-UKTARXLSSA-N C=C[C@](CC[C@@H]1C(=C)[C@@H](Br)C[C@@H](C1(C)C)Br)(O)C InChI=1S/C15H24Br2O/c1-6-15(5,18)8-7-11-10(2)12(16)9-13(17)14(11,3)4/h6,11-13,18H,1-2,7-9H2,3-5H3/t11-,12+,13+,15-/m1/s1 378.02 BXGC0025931 n.a C16H14O6 LHUSIUJRMSQNJO-CQSZACIVSA-N COc1cc2C(=O)C[C@@H](Oc2cc1O)c1ccc(c(c1)O)O InChI=1S/C16H14O6/c1-21-16-5-9-11(18)6-14(22-15(9)7-13(16)20)8-2-3-10(17)12(19)4-8/h2-5,7,14,17,19-20H,6H2,1H3/t14-/m1/s1 302.08 BXGC0025932 n.a C25H42 IMXDCJPVYKXJPD-FMOJUEAUSA-N C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C InChI=1S/C25H42/c1-8-22(4)14-10-16-24(6)18-12-20-25(7)19-11-17-23(5)15-9-13-21(2)3/h8,13,16-17,20H,9-12,14-15,18-19H2,1-7H3/b22-8+,23-17+,24-16+,25-20+ (6E,10E,14E,18E)-2,6,10,14,18-pentamethylicosa-2,6,10,14,18-pentaene 342.33 5366013 BXGC0025933 Cabralealactone C27H42O3 NOLGXQBEFHYZHI-QPBHWVAKSA-N O=C1CC[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1 (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one 414.31 44421647 CHEMBL225315 BXGC0025934 Sibiricose A2 C24H34O15 AOLXCIMAVBSZMY-JKCNAQEDSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(27)36-9-15-17(28)19(30)20(31)23(37-15)39-24(10-26)22(32)18(29)14(8-25)38-24/h4-7,14-15,17-20,22-23,25-26,28-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate 562.19 10745487 BXGC0025935 Dendromoniliside B C21H32O11 VGJYMRIOASNQIL-DFKMWCPOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H]3OC(=O)[C@H]([C@H]3C(O)(C)C)[C@@H]3[C@@]2(C)[C@H](CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O11/c1-20(2,29)11-10-7-4-5-8(17(26)27)21(7,3)16(15(11)31-18(10)28)32-19-14(25)13(24)12(23)9(6-22)30-19/h7-16,19,22-25,29H,4-6H2,1-3H3,(H,26,27)/t7-,8-,9-,10+,11-,12-,13+,14-,15+,16+,19+,21+/m1/s1 460.19 11005030 BXGC0025936 tristin C15H16O4 KPFFMALTIRFAHW-UHFFFAOYSA-N COc1cc(CCc2cc(O)cc(c2)O)ccc1O InChI=1S/C15H16O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol 260.1 15736297 246485 CHEMBL471504 BXGC0025937 Scabronine K C20H28O4 XQEPJFHJUOQRQV-GSJUVLCZSA-N OC[C@@H](C1=C2[C@H]3CC=C(CC(=O)[C@]3(C)CC[C@]2(CC1)CO)C=O)C InChI=1S/C20H28O4/c1-13(10-21)15-5-6-20(12-23)8-7-19(2)16(18(15)20)4-3-14(11-22)9-17(19)24/h3,11,13,16,21,23H,4-10,12H2,1-2H3/t13-,16+,19+,20+/m0/s1 (3aS,5aR,10aR)-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde 332.2 56676668 CHEMBL1802070 BXGC0025938 n.a C23H28N2O5 LPPSQLSKPLHWFA-CWMNIPHRSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@H]1C=C)CC[C@]12C(=Nc2c1c(OC)ccc2)O)/C(=O)CO InChI=1S/C23H28N2O5/c1-4-14-11-25-9-8-23(20(25)10-15(14)16(13-29-2)18(27)12-26)21-17(24-22(23)28)6-5-7-19(21)30-3/h4-7,13-15,20,26H,1,8-12H2,2-3H3,(H,24,28)/b16-13+/t14-,15+,20-,23-/m1/s1 412.2 BXGC0025939 lobetyolin C20H28O8 MMMUDYVKKPDZHS-UPPVCQNNSA-N OCCC/C=C/C(C(C#CC#C/C=C/C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14?,15?,16-,17-,18+,19-,20-/m1/s1 (2R,3R,4S,5S,6R)-2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 396.18 53486204 BXGC0025940 8-O-acetyl shanzhiside methyl ester C19H28O12 ARFRZOLTIRQFCI-NGQYDJQZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1 methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 448.16 162823 CHEMBL463751 BXGC0025941 n.a C24H30O6 HGXKRNRXAGDTHR-RQGNXEPMSA-N COc1ccc(cc1)CC(=O)OCC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O InChI=1S/C24H30O6/c1-14-18-10-11-24(2)19(25)9-6-16(21(24)22(18)30-23(14)27)13-29-20(26)12-15-4-7-17(28-3)8-5-15/h4-8,14,18-19,21-22,25H,9-13H2,1-3H3/t14-,18-,19+,21+,22-,24-/m0/s1 414.2 BXGC0025942 n.a C17H28O FQFKCVPCTWTEDI-JWNHTEPXSA-N C=CCCCCC[C@H]1O[C@@H]1C/C=C\C/C=C\CC InChI=1S/C17H28O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4-5,7,11,13,16-17H,2-3,6,8-10,12,14-15H2,1H3/b7-5-,13-11-/t16-,17-/m1/s1 248.21 BXGC0025943 n.a C16H22O3 SNZDGEJBNXDUOT-HNNXBMFYSA-N CCC=CC[C@@H](CCCOC(=O)c1ccccc1)O InChI=1S/C16H22O3/c1-2-3-5-11-15(17)12-8-13-19-16(18)14-9-6-4-7-10-14/h3-7,9-10,15,17H,2,8,11-13H2,1H3/t15-/m0/s1 262.16 BXGC0025944 centratherin C20H22O7 BMVJFNLJSZHNNS-YUDFMKBLSA-N C/C=C(\C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15+,17+,20-/m1/s1 374.14 44409502 CHEMBL382151 BXGC0025945 Isocistanoside C C30H38O15 IHTHCDNHTBDNHZ-PYQKQGIYSA-N COc1cc(CCO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)ccc1O InChI=1S/C30H38O15/c1-14-23(35)25(37)26(38)30(43-14)45-28-24(36)21(13-42-22(34)8-5-15-3-6-17(31)19(33)11-15)44-29(27(28)39)41-10-9-16-4-7-18(32)20(12-16)40-2/h3-8,11-12,14,21,23-33,35-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 638.22 72707180 BXGC0025946 n.a C27H42O4 UPOWRANTVKEQGR-UNUBSBBNSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC(=O)[C@]2([C@@H]1C[C@H](O)[C@@H]1[C@H]2C(=O)O[C@H]1C)C)C)C InChI=1S/C27H42O4/c1-7-24(3)10-8-11-25(4)17(24)9-12-26(5)18(25)14-20(29)27(6)19(26)13-16(28)21-15(2)31-23(30)22(21)27/h15-19,21-22,28H,7-14H2,1-6H3/t15-,16-,17-,18+,19+,21+,22-,24-,25-,26+,27+/m0/s1 430.31 BXGC0025947 (13alpha)-3alpha-(Benzoyloxy)-12beta-hydroxyursane-28-oic acid 28,12-lactone C37H52O4 XBUHCLCBBZQYKL-QVIMXNHNSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@@H]1[C@H](OC3=O)C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C37H52O4/c1-22-13-18-37-20-19-36(7)30(29(37)23(22)2)25(40-32(37)39)21-27-34(5)16-15-28(41-31(38)24-11-9-8-10-12-24)33(3,4)26(34)14-17-35(27,36)6/h8-12,22-23,25-30H,13-21H2,1-7H3/t22-,23+,25-,26+,27-,28-,29+,30+,34+,35-,36-,37+/m1/s1 560.39 100973316 BXGC0025948 12beta,14,19-Trihydroxy-3beta-(6-deoxy-beta-D-allopyranosyloxy)-5alpha-card-20(22)-enolide C29H44O10 XKSBWDXNRFPBGG-KEJJPQHHSA-N OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C29H44O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-7-28(13-30)16(10-17)3-4-19-20(28)11-21(31)27(2)18(6-8-29(19,27)36)15-9-22(32)37-12-15/h9,14,16-21,23-26,30-31,33-36H,3-8,10-13H2,1-2H3/t14-,16+,17+,18-,19-,20+,21-,23-,24-,25-,26+,27+,28-,29+/m1/ 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-12,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 552.29 10099125 BXGC0025949 n.a C20H19NO5 URURFJJXWHZUAJ-YSIASYRMSA-N O[C@H]1Cc2cc3OCOc3cc2[C@H]2[C@]1(C)c1ccc3c(c1CN2)OCO3 InChI=1S/C20H19NO5/c1-20-13-2-3-14-18(26-9-23-14)12(13)7-21-19(20)11-6-16-15(24-8-25-16)4-10(11)5-17(20)22/h2-4,6,17,19,21-22H,5,7-9H2,1H3/t17-,19-,20+/m0/s1 353.13 BXGC0025950 n.a C24H24O6 AYXONBHCJDVMKY-UHFFFAOYSA-N C=CC(c1cc(c(c(c1O)C=C(C)C)O)c1coc2c(c1=O)cc(cc2O)O)(C)C InChI=1S/C24H24O6/c1-6-24(4,5)18-10-14(20(27)15(22(18)29)7-12(2)3)17-11-30-23-16(21(17)28)8-13(25)9-19(23)26/h6-11,25-27,29H,1H2,2-5H3 408.16 BXGC0025951 periplocoside D C70H112O26 FKEFEVSJQJDJAJ-UHFFFAOYSA-N COC1CC2(COC3C(OO2)C(C)OC(C3)OC(C2(O)CCC3C2(C)CCC2C3CC=C3C2(C)CCC(C3)OC2OC(C)C=C(C2=O)OC)C)OC(C1OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C InChI=1S/C70H112O26/c1-33-25-46(75-11)57(72)65(82-33)89-42-19-22-67(9)41(26-42)17-18-43-44(67)20-23-68(10)45(43)21-24-70(68,74)40(8)88-52-30-50-63(38(6)86-52)95-96-69(32-81-50)31-51(79-15)62(39(7)94-69)92-55-28-48(77-13)60(36(4)84-55)90-53-27-47(76-12)59( 6-[[17-[1-[5'-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'- 1368.74 3081654 BXGC0025952 Cniforin A C20H22O7 GUWOWSAGEMNEHI-MSOLQXFVSA-N CC(=O)OC([C@H]1Oc2c([C@H]1OC(=O)C(C)C)c1oc(=O)ccc1cc2)(C)C InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(24-18(17)20(4,5)27-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18+/m1/s1 [(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylpropanoate 374.14 15553295 BXGC0025953 n.a C15H24O5 KPIIQGDEMVORCO-DWIAQZJOSA-N OC[C@@H]([C@@H]1[C@@H]2OC(=O)[C@H]1[C@H]1[C@]([C@@H]2O)(C)[C@@H](CC1)CO)C InChI=1S/C15H24O5/c1-7(5-16)10-11-9-4-3-8(6-17)15(9,2)13(18)12(10)20-14(11)19/h7-13,16-18H,3-6H2,1-2H3/t7-,8-,9-,10-,11-,12-,13+,15-/m0/s1 284.16 24777877 BXGC0025954 3-METHYLHEXANE C7H13 RCZWOYWKKNGSKJ-UHFFFAOYSA-N CC[CH]C(=C)CC InChI=1S/C7H13/c1-4-6-7(3)5-2/h6H,3-5H2,1-2H3 3-methylidenehexane 98.11 11115931 BXGC0025955 Vanicoside F C51H50O21 ZEQORUCQVCNBHD-KUMDLGEHSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)/C=C/c4ccc(cc4)O)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(cc3)O)O)COC(=O)/C=C/c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)OC(=O)C)O)ccc1O InChI=1S/C51H50O21/c1-29(52)68-48-45(61)39(26-65-42(58)23-13-33-9-20-37(56)38(25-33)64-2)69-50(47(48)63)72-51(28-67-43(59)22-11-31-5-16-35(54)17-6-31)49(70-44(60)24-12-32-7-18-36(55)19-8-32)46(62)40(71-51)27-66-41(57)21-10-30-3-14-34(53)15-4-30/h3-25,39-4 [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methy 998.28 10724685 BXGC0025956 29-Hydroxy-3beta-[(2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranuronosyl)oxy]-11-oxo-22beta-hydroxyoleana-12-ene-30-oic acid gamma-lactone C42H60O17 BLLBGEGVACQFPS-XGEKIMHTSA-N OC[C@]12C[C@@H](OC2=O)[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C InChI=1S/C42H60O17/c1-37(2)20-7-10-41(6)31(19(44)13-17-18-14-42(16-43)15-22(56-36(42)54)38(18,3)11-12-40(17,41)5)39(20,4)9-8-21(37)55-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h13,18,20-31,34-35,43,45-49H,7-12,14-16H2,1 836.38 102051867 BXGC0025957 7-[[6-O-(4-Hydroxy-3-methoxycinnamoyl)-beta-D-glucopyranosyl]oxy]-3',4',5-trihydroxyflavone C31H28O14 YUOAFHLRJCYEDE-PDXMVJPDSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C31H28O14/c1-41-23-8-14(2-5-18(23)33)3-7-26(37)42-13-25-28(38)29(39)30(40)31(45-25)43-16-10-20(35)27-21(36)12-22(44-24(27)11-16)15-4-6-17(32)19(34)9-15/h2-12,25,28-35,38-40H,13H2,1H3/b7-3+/t25-,28-,29+,30-,31-/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 624.15 21721978 BXGC0025958 (S)-cis-Verbenol C10H16O WONIGEXYPVIKFS-HACHORDNSA-N CC1=C[C@H](O)C2CC1C2(C)C InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7?,8?,9-/m0/s1 (2S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol 152.12 2734021 BXGC0025959 Javanic Acid A C26H34O13 FZYYYNQHRMDDMP-CBZVXNEVSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@H]([C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)O)[C@@H](C(=O)O)C InChI=1S/C26H34O13/c1-10(2)6-15(29)39-17-19-25-9-37-26(19,23(35)36-5)20(31)16(30)18(25)24(4,8-14(27)28)12(11(3)21(32)33)7-13(25)38-22(17)34/h6,11-13,16-20,30-31H,7-9H2,1-5H3,(H,27,28)(H,32,33)/t11-,12-,13+,16+,17+,18+,19+,20-,24-,25+,26-/m0/s1 554.2 70694422 BXGC0025960 3-Methylbiphenyl C13H12 NPDIDUXTRAITDE-UHFFFAOYSA-N Cc1cccc(c1)c1ccccc1 InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3 1-methyl-3-phenylbenzene 168.09 12564 BXGC0025961 2-(2,4-hexadiynylidene)-2,5-dihydrofuran C10H8O OYXQMMCQXBIEGG-UHFFFAOYSA-N CC#CC#CC=C1OCC=C1 InChI=1S/C10H8O/c1-2-3-4-5-7-10-8-6-9-11-10/h6-8H,9H2,1H3 144.06 129671260 BXGC0025962 Smiglaside D C47H50O22 YWJVWLXJQRVTIF-FYVSXWNASA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O[C@@]2(COC(=O)/C=C/c2ccc(cc2)O)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H](C2OC(=O)C)O)OC(=O)C)COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C47H50O22/c1-25(48)61-23-37-43(64-26(2)49)42(58)44(65-27(3)50)46(66-37)69-47(24-63-39(55)17-10-28-6-13-31(51)14-7-28)45(67-40(56)19-12-30-9-16-33(53)35(21-30)60-5)41(57)36(68-47)22-62-38(54)18-11-29-8-15-32(52)34(20-29)59-4/h6-21,36-37,41-46,51-5 [(2S,3S,4R,5R)-2-[(2R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl 966.28 11972468 BXGC0025963 n.a C15H20O4 GYTISTMGTHKMCE-RMHXPDDSSA-N O=C1C[C@@H](C)[C@]2(C(=C1)C(=O)[C@@H]1[C@H]([C@H]2C(O)(C)C)O1)C InChI=1S/C15H20O4/c1-7-5-8(16)6-9-10(17)11-12(19-11)13(14(2,3)18)15(7,9)4/h6-7,11-13,18H,5H2,1-4H3/t7-,11-,12-,13+,15+/m1/s1 264.14 BXGC0025964 avermectin B2a C48H74O15 CWGATOJEFAKFBK-PDVFGPFMSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C[C@H](O)[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C48H74O15/c1-11-24(2)43-28(6)35(49)22-47(63-43)21-33-18-32(62-47)16-15-26(4)42(25(3)13-12-14-31-23-56-45-40(50)27(5)17-34(46(52)59-33)48(31,45)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)41(51)29(7)57-38/h12-15,17,24-25,28-30,32-45,49-51, 890.5 6441103 BXGC0025965 (3S)-octan-3-ol C8H18O NMRPBPVERJPACX-QMMMGPOBSA-N CCCCC[C@H](CC)O InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1 (3S)-octan-3-ol 130.14 6999002 BXGC0025966 2,4-nonadienal C9H14O ZHHYXNZJDGDGPJ-UHFFFAOYSA-N CCCCC=CC=CC=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3 nona-2,4-dienal 138.1 23203 BXGC0025967 Neoarctin B C42H46O12 TYEFCPJCPSRVMT-UHFFFAOYSA-N COc1cc(ccc1c1ccc(cc1OC)CC1COC(=O)C1Cc1cc(OC)c(c(c1)OC)O)CC1COC(=O)C1Cc1cc(OC)c(c(c1)OC)O InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3 3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one 742.3 46173975 BXGC0025968 securiterpenoside C11H18O8 QJALTHDWQWOLLT-ZBGLXGBJSA-N OC[C@H]1O[C@@H](OCCC(=C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H18O8/c1-5(10(16)17)2-3-18-11-9(15)8(14)7(13)6(4-12)19-11/h6-9,11-15H,1-4H2,(H,16,17)/t6-,7-,8+,9-,11-/m1/s1 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid 278.1 5321222 BXGC0025969 (24S,25R)-3beta-[2-O-alpha-L-Rhamnopyranosyl-3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]spirosta-5-ene-24-ol C51H82O22 OCKBRECFENYRAW-IUSBFZKJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)OC[C@H]([C@H](C3)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]( InChI=1S/C51H82O22/c1-19-18-64-51(15-28(19)54)20(2)32-29(73-51)14-27-25-8-7-23-13-24(9-11-49(23,5)26(25)10-12-50(27,32)6)67-48-44(72-45-39(61)36(58)33(55)21(3)65-45)43(35(57)31(17-53)69-48)71-46-41(63)38(60)42(22(4)66-46)70-47-40(62)37(59)34(56)30(16-52)6 1046.53 101204871 BXGC0025970 n.a C49H78O18 AXBJYHWXSQPRFA-WUTAAGMLSA-N CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(O)C[C@H](OC2=O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C49H78O18/c1-22(2)18-25-19-49(59,44(58)63-25)27-12-16-47(8)26(27)10-11-31-46(7)15-14-32(45(5,6)30(46)13-17-48(31,47)9)65-43-40(67-42-38(57)36(55)33(52)23(3)62-42)39(35(54)29(64-43)21-60-24(4)50)66-41-37(56)34(53)28(51)20-61-41/h18,23,25-43,51-57, 954.52 BXGC0025971 Anhydroberberillic acid C20H17NO8 NBOTTWLKXJZDSZ-UHFFFAOYSA-N COc1c(OC)ccc(c1C(=O)N1CCc2c(C1=O)cc1c(c2)OCO1)C(=O)O InChI=1S/C20H17NO8/c1-26-13-4-3-11(20(24)25)16(17(13)27-2)19(23)21-6-5-10-7-14-15(29-9-28-14)8-12(10)18(21)22/h3-4,7-8H,5-6,9H2,1-2H3,(H,24,25) 3,4-dimethoxy-2-(5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-6-carbonyl)benzoic acid 399.1 101390624 BXGC0025972 l-alpha-Curcumene C15H22 VMYXUZSZMNBRCN-CQSZACIVSA-N CC(=CCC[C@H](c1ccc(cc1)C)C)C InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1 1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene 202.17 442360 CHEMBL469717 BXGC0025973 Dimoracin C38H32O8 GKHRLTCUMXVTAV-YRVPZNQBSA-N Oc1ccc2c(c1)oc(c2)c1cc(O)c(c(c1)O)[C@H]1Oc2cc(cc(c2[C@H]2[C@@H]1C(C)(C)CC(=C2)C)O)c1cc2c(o1)cc(cc2)O InChI=1S/C38H32O8/c1-18-8-25-34-26(41)11-22(30-13-20-5-7-24(40)16-32(20)45-30)14-33(34)46-37(36(25)38(2,3)17-18)35-27(42)9-21(10-28(35)43)29-12-19-4-6-23(39)15-31(19)44-29/h4-16,25,36-37,39-43H,17H2,1-3H3/t25-,36-,37+/m0/s1 2-[(6S,6aR,10aR)-1-hydroxy-3-(6-hydroxy-1-benzofuran-2-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydrobenzo[c]chromen-6-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol 616.21 102150173 BXGC0025974 Kazinol D C30H40O4 ADFDRHICFIZUNK-UHFFFAOYSA-N C=CC(c1cc(CCCc2cc(O)c3c(c2CC=C(C)C)CCC(O3)(C)C)c(cc1O)O)(C)C InChI=1S/C30H40O4/c1-8-29(4,5)24-16-21(25(31)18-26(24)32)11-9-10-20-17-27(33)28-23(14-15-30(6,7)34-28)22(20)13-12-19(2)3/h8,12,16-18,31-33H,1,9-11,13-15H2,2-7H3 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol 464.29 21637680 50241624 CHEMBL454305 BXGC0025975 n.a C24H24O6 AWFULCQUYOKYCM-INIZCTEOSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C[C@H](O2)C(=C)C InChI=1S/C24H24O6/c1-11(2)6-7-13-20-18(9-15(25)24(13)28-5)30-19-10-17-14(8-16(29-17)12(3)4)22(26)21(19)23(20)27/h6,9-10,16,25-26H,3,7-8H2,1-2,4-5H3/t16-/m0/s1 408.16 BXGC0025976 borapetoside B C27H36O12 XUOAZZCHOKUHCF-GEKJPJKESA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=C[C@@H](C3)O)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H36O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3/t13-,14+,16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1 methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate 552.22 21636042 CHEMBL1097580 BXGC0025977 Eriocasin E C22H34O5 LSHXXXQWPVHVRD-XONTYPPSSA-N OCC(=C)[C@@H]1C[C@@H](OC(=O)C)[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]2(C)CCCC1(C)C)O InChI=1S/C22H34O5/c1-12(11-23)14-9-15-17(16(10-14)27-13(2)24)22(5)8-6-7-21(3,4)20(22)19(26)18(15)25/h14-17,19-20,23,26H,1,6-11H2,2-5H3/t14-,15+,16+,17-,19+,20+,22-/m0/s1 [(2S,4R,4aR,4bS,8aR,9S,10aR)-9-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-4-yl] acetate 378.24 50901036 CHEMBL1641890 BXGC0025978 6-[methyl(phenylsulfonyl)amino]hexanoic acid C13H19NO4S ASJPRZHJNRBKTI-UHFFFAOYSA-N CN(S(=O)(=O)c1ccccc1)CCCCCC(=O)O InChI=1S/C13H19NO4S/c1-14(11-7-3-6-10-13(15)16)19(17,18)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,15,16) 6-[benzenesulfonyl(methyl)amino]hexanoic acid 285.1 117892 BXGC0025979 Alisol B C30H48O4 GBJKHDVRXAVITG-VAIYFDFZSA-N O[C@H]1CC2=C(CC[C@@]2([C@@]2(C1[C@@]1(C)CCC(=O)C(C1CC2)(C)C)C)C)[C@@H](C[C@@H]([C@H]1OC1(C)C)O)C InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22?,24?,25-,28+,29+,30+/m1/s1 (8S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one 472.36 44144281 CHEMBL421220 BXGC0025980 chiricanine A C19H20O2 LJFRYKIVTYCTIO-MDZDMXLPSA-N CC(=CCc1c(O)cc(cc1O)/C=C/c1ccccc1)C InChI=1S/C19H20O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-10,12-13,20-21H,11H2,1-2H3/b10-9+ 2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol 280.15 11087176 CHEMBL471087 BXGC0025981 n.a C43H62O10 FKSXGBQOMKYWGH-RNMRQEHISA-N CO[C@H]1C[C@@H](O[C@H]([C@@H]1O)C)O[C@H]1[C@@H](C)C=CC=C(C)c2cc(O)c(cc2C(=O)O[C@H]2C[C@@H](CC=C1C)O[C@]1(C2)C[C@H](O)[C@@H]([C@H](O1)C1CCCCC1)C)C InChI=1S/C43H62O10/c1-24-12-11-13-25(2)40(51-38-21-37(48-7)39(46)29(6)49-38)26(3)16-17-31-19-32(50-42(47)34-18-27(4)35(44)20-33(24)34)22-43(52-31)23-36(45)28(5)41(53-43)30-14-9-8-10-15-30/h11-13,16,18,20,25,28-32,36-41,44-46H,8-10,14-15,17,19,21-23H2,1-7H 738.43 BXGC0025982 n.a C16H14O4S2 RGIIXLVKXLFDLP-ZDUSSCGKSA-N CC(=O)O[C@@H](C#Cc1ccc(s1)c1cccs1)COC(=O)C InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3/t13-/m0/s1 334.03 BXGC0025983 CYCLOPENTADECANONE C15H28O OSOIQJGOYGSIMF-UHFFFAOYSA-N O=C1CCCCCCCCCCCCCC1 InChI=1S/C15H28O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h1-14H2 cyclopentadecanone 224.21 10409 CHEMBL3188770 BXGC0025984 Interiotherin C C30H36O10 HIGLJZHMTBHEQS-HWZXAUMYSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](OC(=O)C)c2c(c3c1cc(OC)c(c3OC)OC)c(OC)c1c(c2)OCO1)/C InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m1/s1 556.23 10099233 CHEMBL488100 BXGC0025985 n.a C31H48O6 DOKJMAPUMWPNMW-BZWRLGBTSA-N COC(=O)[C@]12CCC3=C([C@@H]2CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)C[C@@H]([C@@H]([C@@]2(C)C(=O)OC)O)O InChI=1S/C31H48O6/c1-27(2)14-15-31(26(35)37-7)13-10-19-18(20(31)16-27)8-9-22-28(19,3)12-11-23-29(22,4)17-21(32)24(33)30(23,5)25(34)36-6/h20-24,32-33H,8-17H2,1-7H3/t20-,21-,22-,23+,24-,28-,29+,30-,31+/m0/s1 516.35 BXGC0025986 n.a C10H10O3 WLUIOVBNENBQAH-SLNZTBPZSA-N CC(=O)/C=C\C=C=C/C=C/C(=O)O InChI=1S/C10H10O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h3-8H,1H3,(H,12,13)/b7-5-,8-6+/t2-/m1/s1 178.06 BXGC0025987 swerilactone D C20H20O8 DZCDYYFHKCFANT-BRODWCTASA-N O=CC1=C2CCOC(=O)[C@@]32[C@H](O[C@H]1C)CC=C1[C@H]3O[C@@H](O)C2=C1CCOC2=O InChI=1S/C20H20O8/c1-9-12(8-21)13-5-7-26-19(24)20(13)14(27-9)3-2-11-10-4-6-25-17(22)15(10)18(23)28-16(11)20/h2,8-9,14,16,18,23H,3-7H2,1H3/t9-,14+,16+,18+,20-/m0/s1 388.12 44520142 BXGC0025988 scirpusin C C28H22O10 MXKNWJGLXBWKHE-MEYGYVAISA-N Oc1cc(O)cc(c1)[C@H]1c2c(/C=C/c3cc(O)cc(c3)O)cc(c(c2O[C@@H]1c1cc(O)c(c(c1)O)O)O)O InChI=1S/C28H22O10/c29-16-3-12(4-17(30)10-16)1-2-13-7-22(35)26(37)28-23(13)24(14-5-18(31)11-19(32)6-14)27(38-28)15-8-20(33)25(36)21(34)9-15/h1-11,24,27,29-37H/b2-1+/t24-,27+/m0/s1 5-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6,7-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2,3-triol 518.12 24853972 BXGC0025989 n.a C21H30O5 CCQUMGRREHBGFZ-VDBJYJQWSA-N CO[C@@H]1OC(=O)C=C1CC[C@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(22)26-18(14)25-4/h12,15-16,18H,1,5-11H2,2-4H3,(H,23,24)/t15-,16-,18+,20-,21-/m0/s1 362.21 BXGC0025990 orientalol E C15H26O3 JNTOHIOAISZSEJ-PEZGRIKUSA-N CC([C@@]12CC[C@](O1)(C)[C@H]1[C@H]([C@@H]2O)[C@@](C)(O)CC1)C InChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11-,12+,13+,14-,15-/m1/s1 254.19 637282 BXGC0025991 Folitenol C25H26O4 XERSCIKBWOLVNC-CYFREDJKSA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C)C InChI=1S/C25H26O4/c1-14(2)5-6-15-11-18-22(12-20(15)26)27-13-19-16-7-8-21-17(23(16)28-24(18)19)9-10-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1 390.18 15840592 50311579 CHEMBL551155 BXGC0025992 Rutacridone C19H17NO3 FHAGACMCMQYSNX-OAHLLOKOSA-N CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2 InChI=1S/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3/t15-/m1/s1 (2R)-5-hydroxy-11-methyl-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]acridin-6-one 307.12 11623705 CHEMBL563582 BXGC0025993 n.a C23H30O6 VUUHIXIUHGVFKO-HUYGQZFBSA-N COc1cc(ccc1OC)[C@@H]([C@H]([C@@H](Cc1ccc(c(c1)OC)O)C)C)OC(=O)C InChI=1S/C23H30O6/c1-14(11-17-7-9-19(25)21(12-17)27-5)15(2)23(29-16(3)24)18-8-10-20(26-4)22(13-18)28-6/h7-10,12-15,23,25H,11H2,1-6H3/t14-,15+,23-/m1/s1 402.2 BXGC0025994 n.a C3HBr2IO2 AORLFLUMZXGBEY-OWOJBTEDSA-N Br/C(=C(/C(=O)O)\Br)/I InChI=1S/C3HBr2IO2/c4-1(2(5)6)3(7)8/h(H,7,8)/b2-1+ (E)-2,3-dibromo-3-iodoprop-2-enoic acid 353.74 23424348 BXGC0025995 Vitamin U C6H13NO2S YDBYJHTYSHBBAU-YFKPBYRVSA-N N[C@H](C(=O)[O-])CC[S+](C)C InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/t5-/m0/s1 (2S)-2-amino-4-dimethylsulfoniobutanoate 163.07 10197842 CHEMBL2074824 BXGC0025996 alpha-ocimene C10H16 XJPBRODHZKDRCB-CSKARUKUSA-N C=C/C(=C/CCC(=C)C)/C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,8H,1-2,6-7H2,3-4H3/b10-8+ (3E)-3,7-dimethylocta-1,3,7-triene 136.13 5320249 BXGC0025997 n.a C40H52O25 WOECZRXKNFBVRD-MLKODYMUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(c(c3)O)OC)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C40H52O25/c1-12-25(46)29(50)33(54)37(58-12)57-11-23-28(49)32(53)35(65-40-36(31(52)27(48)22(10-42)62-40)64-38-34(55)30(51)26(47)21(9-41)61-38)39(63-23)59-14-6-16(44)24-17(45)8-19(60-20(24)7-14)13-3-4-18(56-2)15(43)5-13/h3-8,12,21-23,25-44,46-55H,9 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydrox 932.28 71716455 CHEMBL2336745 BXGC0025998 Corynocarpin C15H21N3O15 GYHRQRFMWSVZDC-FYIZZCSQSA-N O=N(=O)CCC(=O)OC[C@H]1O[C@@H](OC(=O)CCN(=O)=O)[C@@H]([C@H]([C@@H]1OC(=O)CCN(=O)=O)O)O InChI=1S/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-14(32-10(20)2-5-17(26)27)12(22)13(23)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2/t8-,12-,13-,14-,15+/m1/s1 [(2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate 483.1 21668952 BXGC0025999 2-(Methylamino)benzoic acid [[(1aR)-9aalpha-(acetyloxy)-1aalpha,1bbeta,4,4aalpha,5,7aalpha,7b,8,9,9a-decahydro-7balpha-hydroxy-1,1,3,6,8alpha-pentamethyl-5-oxo-1H-cyclopropa[3,4]benzo[1,2-e]azulene]-9beta-yl] ester C30H37NO6 RVVIYIWBNNSAIQ-UFOUZLIMSA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)C)C InChI=1S/C30H37NO6/c1-15-12-20-21(14-16(2)24(20)33)29(35)17(3)26(36-27(34)19-10-8-9-11-23(19)31-7)30(37-18(4)32)25(22(29)13-15)28(30,5)6/h8-11,13-14,17,20-22,25-26,31,35H,12H2,1-7H3/t17-,20-,21-,22+,25-,26-,29+,30-/m1/s1 507.26 10907317 CHEMBL503125 BXGC0026000 Vladinol E C20H22O6 KUSXBOZNRPQEON-AABORUILSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@H]([C@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19-/m0/s1 4-[(2R,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 358.14 51666620 BXGC0026001 S-Methyl-L-methionine C6H13NO2S YDBYJHTYSHBBAU-YFKPBYRVSA-O N[C@H](C(=O)O)CC[S+](C)C InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 (2S)-2-azaniumyl-4-dimethylsulfoniobutanoate 164.07 145692 50291713 CHEMBL45024 BXGC0026002 n.a C38H54Cl4N2O8 KQQDTKLGLAIGOF-OGPPRHBJSA-N ClC(CCC[C@@H]1CCCC[C@H](C)[C@@H](OC(=N)O)c2cc(O)c(c(c2)O)[C@@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)OC(=N)O)C)CCCC(Cl)Cl)Cl InChI=1S/C38H54Cl4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)/t21-,22-,23-,24 806.26 BXGC0026003 (-)-Allosedamine C14H21NO GOWRYACIDZSIHI-UONOGXRCSA-N CN1CCCC[C@H]1C[C@H](c1ccccc1)O InChI=1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/t13-,14+/m0/s1 (1R)-2-[(2S)-1-methylpiperidin-2-yl]-1-phenylethanol 219.16 11106868 BXGC0026004 Euscaphic Acid F C30H44O4 BHYFAPCVVRZAQZ-KYHYGKICSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2C=C[C@@]23[C@]1(CC[C@@]1([C@H]3C(=C)[C@H](C)CC1)C(=O)O)C2)C InChI=1S/C30H44O4/c1-17-7-11-28(24(33)34)13-14-30-16-29(30,22(28)18(17)2)12-9-21-26(5)15-19(31)23(32)25(3,4)20(26)8-10-27(21,30)6/h9,12,17,19-23,31-32H,2,7-8,10-11,13-16H2,1,3-6H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28+,29-,30-/m1/s1 468.32 49831596 CHEMBL1270550 BXGC0026005 FUKANEKETOESTER A C12H14O5 OZPJJHQMIOVIKX-UHFFFAOYSA-N CCCCOC(=O)C(=O)c1ccc(cc1O)O InChI=1S/C12H14O5/c1-2-3-6-17-12(16)11(15)9-5-4-8(13)7-10(9)14/h4-5,7,13-14H,2-3,6H2,1H3 238.08 11322356 CHEMBL469921 BXGC0026006 protosappanin B C16H16O6 QRTYTQTVJQUCEP-INIZCTEOSA-N OC[C@]1(O)COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2/t16-/m0/s1 304.09 13846690 BXGC0026007 n.a C15H12O4 XQVRVLVORPSYNU-YACGDJQHSA-N CC#CC#C/C=C/1\C=C[C@@]2(O1)OC=C[C@H]2OC(=O)C InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+/t14-,15+/m1/s1 [(2E,5S,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate 256.07 92269933 BXGC0026008 ziyuglycoside I C41H66O13 WCHBFWOEFOZHMK-MLHVESHNSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,20,22-34,42-48,50H,9-19H2,1-7H3/t20-,22+,23-,24+,25-,26+,2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-ca 766.45 71609288 CHEMBL4060751 BXGC0026009 oryzalide A C19H28O4 JEZFFKVMFCDTRK-CVCQYZMUSA-N O[C@@H]1OC(=O)C([C@@H]2[C@]1(C)[C@@H]1CC[C@@H]3C[C@@]1(CC2)[C@H]1O[C@@]31C)(C)C InChI=1S/C19H28O4/c1-16(2)11-7-8-19-9-10(18(4)13(19)23-18)5-6-12(19)17(11,3)15(21)22-14(16)20/h10-13,15,21H,5-9H2,1-4H3/t10-,11-,12+,13+,15-,17-,18+,19-/m1/s1 320.2 14634291 BXGC0026010 n.a C45H72O19 JSOGLQJHKPIPTN-RBOLEDTDSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@@]3([C@H](C2)C(=O)C[C@H]2[C@@H]3CC[C@]3([C@@H]2C[C@@H]2[C@H]3C(=C(O2)CC[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H72O19/c1-18(17-58-41-38(56)35(53)32(50)28(14-46)61-41)5-6-26-19(2)31-27(60-26)13-23-21-12-25(49)24-11-20(7-9-44(24,3)22(21)8-10-45(23,31)4)59-43-40(37(55)34(52)30(16-48)63-43)64-42-39(57)36(54)33(51)29(15-47)62-42/h18,20-24,27-43,46-48,50-57H 916.47 BXGC0026011 n.a C22H19NO6 RIMFIFVDZPYADK-NYHFZMIOSA-N COC(=O)[C@@H]1Cc2cc3OCOc3cc2C2=NCc3c([C@@]12C)ccc1c3OCO1 InChI=1S/C22H19NO6/c1-22-14-3-4-16-19(29-10-26-16)13(14)8-23-20(22)12-7-18-17(27-9-28-18)6-11(12)5-15(22)21(24)25-2/h3-4,6-7,15H,5,8-10H2,1-2H3/t15-,22-/m0/s1 393.12 BXGC0026012 AKOS000447072 C14H22O XXSDBVUTUNYIIN-UHFFFAOYSA-N CC(COc1cc(C)ccc1C(C)C)C InChI=1S/C14H22O/c1-10(2)9-15-14-8-12(5)6-7-13(14)11(3)4/h6-8,10-11H,9H2,1-5H3 4-methyl-2-(2-methylpropoxy)-1-propan-2-ylbenzene 206.17 24838067 BXGC0026013 n.a C20H22O6 JUGIRGSRKRZVPV-BQBBEXJUSA-N C/C=C(\C(=O)O[C@H]1/C=C(/C)\C2=CC(=O)[C@@](C[C@H]3[C@H]1C(=C)C(=O)O3)(O2)C)/C InChI=1S/C20H22O6/c1-6-10(2)18(22)24-14-7-11(3)13-8-16(21)20(5,26-13)9-15-17(14)12(4)19(23)25-15/h6-8,14-15,17H,4,9H2,1-3,5H3/b10-6-,11-7-/t14-,15-,17-,20+/m0/s1 358.14 BXGC0026014 Quercetin-7-o-rutinoside C27H30O16 IVTMALDHFAHOGL-YKTBBAMGSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-21,23-24,26-32,34-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,23+,24+,26+,27+/m0/s1 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 101764560 BXGC0026015 n.a C29H36O16 XDAXWJHQKZRSEY-UHFFFAOYSA-N OCC1OC(OCC(c2ccc(c(c2)O)O)O)C(C(C1OC(=O)C=Cc1ccc(c(c1)O)O)OC1OC(C)C(C(C1O)O)O)O InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3 [6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 BXGC0026016 n.a C22H28O5 LLUXACMGLPHSNY-FYDCQNTESA-N CC(=O)OC/C/1=C(\C=C/C=C/[C@@]([C@@H](CC1)C)(C)CCc1ccoc1)/C(=O)O InChI=1S/C22H28O5/c1-16-7-8-19(15-27-17(2)23)20(21(24)25)6-4-5-11-22(16,3)12-9-18-10-13-26-14-18/h4-6,10-11,13-14,16H,7-9,12,15H2,1-3H3,(H,24,25)/b6-4-,11-5+,20-19+/t16-,22+/m1/s1 372.19 BXGC0026017 2-(4-Hydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl beta-D-glucopyranosiduronic acid methyl ester C22H20O12 OBCWIMFOZUOMAM-NTKSAMNMSA-N COC(=O)[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H20O12/c1-31-21(30)20-16(28)15(27)17(29)22(34-20)33-18-12(26)6-10(24)14-11(25)7-13(32-19(14)18)8-2-4-9(23)5-3-8/h2-7,15-17,20,22-24,26-29H,1H3/t15-,16-,17+,20-,22+/m0/s1 methyl (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate 476.1 44566911 CHEMBL467412 BXGC0026018 hydrangeic acid C15H12O4 UWXXIBUTKVUHTR-QPJJXVBHSA-N Oc1ccc(cc1)/C=C/c1cccc(c1C(=O)O)O InChI=1S/C15H12O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-9,16-17H,(H,18,19)/b7-4+ 2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid 256.07 5318116 CHEMBL248347 BXGC0026019 Falcarinol C17H24O UGJAEDFOKNAMQD-MQNTZWLQSA-N CCCCCCC/C=C\CC#CC#C[C@H](C=C)O InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1 (3S,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol 244.18 5469789 CHEMBL368712 BXGC0026020 Platambin-1,6-dione C15H22O2 GNOBKKNJWOFLHO-UHFFFAOYSA-N CC(C1CCC2(C(C1=O)C(=C)CCC2=O)C)C InChI=1S/C15H22O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11,13H,3,5-8H2,1-2,4H3 4a-methyl-8-methylidene-2-propan-2-yl-2,3,4,6,7,8a-hexahydronaphthalene-1,5-dione 234.16 579650 BXGC0026021 Galaxolide C18H26O ONKNPOPIGWHAQC-KIYNQFGBSA-N CC1COCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3/t11?,12-/m0/s1 (7R)-4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene 258.2 91753603 BXGC0026022 1alpha-(1,3-Benzodioxole-5-yl)-3aalpha-hydroxy-4alpha-(3-methoxy-4-hydroxyphenyl)-3aalpha,4,6,6aalpha-tetrahydro-1H,3H-furo[3,4-c]furan C20H20O7 WFZIOQOKIOIJHN-KJYZGMDISA-N COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@@]1(O)CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O7/c1-23-16-7-12(2-4-14(16)21)19-20(22)9-25-18(13(20)8-24-19)11-3-5-15-17(6-11)27-10-26-15/h2-7,13,18-19,21-22H,8-10H2,1H3/t13-,18-,19-,20-/m0/s1 (3S,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol 372.12 102501953 BXGC0026023 Methylnissolin C17H16O5 UOVGCLXUTLXAEC-WFASDCNBSA-N COc1ccc2c(c1OC)O[C@@H]1[C@H]2COc2c1ccc(c2)O InChI=1S/C17H16O5/c1-19-13-6-5-10-12-8-21-14-7-9(18)3-4-11(14)15(12)22-16(10)17(13)20-2/h3-7,12,15,18H,8H2,1-2H3/t12-,15-/m0/s1 (6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol 300.1 14077830 BXGC0026024 dihydrophaseic acid 4-O-beta-D-glucoside C21H32O10 UHHVHDDICOEBTQ-WTZDRGJSSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)OC[C@@](C2)([C@@]3(O)/C=C/C(=C\C(=O)O)/C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O10/c1-11(6-14(23)24)4-5-21(28)19(2)7-12(8-20(21,3)29-10-19)30-18-17(27)16(26)15(25)13(9-22)31-18/h4-6,12-13,15-18,22,25-28H,7-10H2,1-3H3,(H,23,24)/b5-4+,11-6-/t12-,13+,15+,16-,17+,18+,19+,20+,21-/m0/s1 (2Z,4E)-5-[(1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid 444.2 11988281 BXGC0026025 Isofurcatain C21H20O9 XKRPUONZPKPBNX-RRZBCFIOSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)O InChI=1S/C21H20O9/c1-8-17(25)19(27)20(28)21(29-8)16-12(24)7-14-15(18(16)26)11(23)6-13(30-14)9-2-4-10(22)5-3-9/h2-8,17,19-22,24-28H,1H3/t8?,17-,19-,20?,21-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one 416.11 44257656 BXGC0026026 pteryxin C21H22O7 LYUZYPKZQDYMEE-YRCPKEQFSA-N C/C=C(\C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)/C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1 [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate 386.14 5281425 CHEMBL1884860 BXGC0026027 Biochanin-7-glucoside C22H24O10 LDIPBJAHMYDBEB-BJPMNQBHSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OCC(C3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,13,16,19-24,26-28H,8-9H2,1H3/t13?,16-,19-,20+,21-,22-/m1/s1 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 448.14 5315461 BXGC0026028 Clinopodic acid A C18H16O7 KIMHJUCTTIEANQ-KZJSRBBCSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O InChI=1S/C18H16O7/c19-13-5-1-11(2-6-13)4-8-17(22)25-16(18(23)24)10-12-3-7-14(20)15(21)9-12/h1-9,16,19-21H,10H2,(H,23,24)/b8-4+/t16-/m1/s1 (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropanoic acid 344.09 25244691 50310831 CHEMBL1079231 BXGC0026029 n.a C20H18O6 PEYUIKBAABKQKQ-GOFCXKROSA-N C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14+,19+,20- 5-[(3R,3aS,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole 354.11 7059611 BXGC0026030 2-(Methylamino)benzoic acid [[(1aR)-9aalpha-(acetyloxy)-1aalpha,1bbeta,4,4abeta,5,7aalpha,7b,8,9,9a-decahydro-7balpha-hydroxy-1,1,6,8alpha-tetramethyl-5-oxo-3-(2-oxoethyl)-1H-cyclopropa[3,4]benzo[1,2-e]azulene]-9beta-yl] ester C31H37NO7 ZOCVOIBPLFDXFZ-HTLHVMMUSA-N O=CCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@H](C1)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C InChI=1S/C31H37NO7/c1-16-13-22-21(25(16)35)14-19(11-12-33)15-23-26-29(4,5)31(26,39-18(3)34)27(17(2)30(22,23)37)38-28(36)20-9-7-8-10-24(20)32-6/h7-10,12-13,15,17,21-23,26-27,32,37H,11,14H2,1-6H3/t17-,21+,22-,23+,26-,27-,30+,31-/m1/s1 535.26 44566765 CHEMBL503416 BXGC0026031 Protolichesterinic Acid C19H32O4 WZYZDHVPSZCEEP-DLBZAZTESA-N CCCCCCCCCCCCC[C@@H]1OC(=O)C(=C)[C@H]1C(=O)O InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17+/m0/s1 (2S,3R)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid 324.23 468953 50250356 CHEMBL490329 BXGC0026032 (3r)-5,7-dihydroxy-6-methyl-8-methoxy-3-(4'-hydroxybenzyl)chroman-4-one C18H18O6 MDFVUCLEMCGDDE-LLVKDONJSA-N COc1c2OC[C@H](C(=O)c2c(c(c1O)C)O)Cc1ccc(cc1)O InChI=1S/C18H18O6/c1-9-14(20)13-16(22)11(7-10-3-5-12(19)6-4-10)8-24-17(13)18(23-2)15(9)21/h3-6,11,19-21H,7-8H2,1-2H3/t11-/m1/s1 (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-8-methoxy-6-methyl-2,3-dihydrochromen-4-one 330.11 46886730 CHEMBL1094921 BXGC0026033 12-Chloroisoplagiochin D C28H23ClO4 ZPHYFJROBBMHQA-UHFFFAOYSA-N Oc1cc2CCc3ccc(c(c3)c3cc(CCc4c(c1cc2)cc(Cl)c(c4)O)ccc3O)O InChI=1S/C28H23ClO4/c29-24-15-21-19(14-28(24)33)7-3-17-6-10-26(31)23(12-17)22-11-16(5-9-25(22)30)1-2-18-4-8-20(21)27(32)13-18/h4-6,8-15,30-33H,1-3,7H2 458.13 11224925 BXGC0026034 Gusanlungionoside A C25H40O11 HNFRYUMXAKNBBJ-AHXVQEEHSA-N OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C25H40O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h6-8,12-13,15-24,26,28-32H,9-10H2,1-5H3/b7-6+/t12-,13+,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1 (4S)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 516.26 53355015 50349817 CHEMBL1813013 BXGC0026035 5-Carboxy-7-glucosyloxy-2-methyl-benzopyran-gamma-one C17H18O10 YXPDWQIPHUQHKB-OQAPJDJNSA-N OC[C@H]1O[C@@H](Oc2cc3oc(C)cc(=O)c3c(c2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H18O10/c1-6-2-9(19)12-8(16(23)24)3-7(4-10(12)25-6)26-17-15(22)14(21)13(20)11(5-18)27-17/h2-4,11,13-15,17-18,20-22H,5H2,1H3,(H,23,24)/t11-,13-,14+,15-,17-/m1/s1 2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-5-carboxylic acid 382.09 5315687 BXGC0026036 Orthosiphol M C31H38O10 GTEFXIUCQAABAV-FYEHOKTBSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(35)22(40-17(3)33)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1 [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3,9-diacetyloxy-7-ethenyl-2,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate 570.25 10030927 CHEMBL450421 BXGC0026037 Fukanefurochromone A C24H28O5 OROKUKZIDYKSRX-FFYZWUAMSA-N C/C(=C\CC[C@]1(C)Oc2c([C@H]1C)c(=O)c1c(o2)cc(cc1)O)/CC(=O)C=C(C)C InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(27)19-9-8-17(25)13-20(19)28-23(21)29-24/h7-9,11,13,16,25H,6,10,12H2,1-5H3/b15-7+/t16-,24+/m1/s1 396.19 11326931 CHEMBL463157 BXGC0026038 interiotherin B C27H30O9 KIOQRWNZGHZFHB-UFZBKZSQSA-N C/C=C(\C(=O)O[C@H]1c2cc3OCOc3c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)/C InChI=1S/C27H30O9/c1-7-13(2)26(28)36-25-16-10-18-22(35-12-33-18)24(31-6)20(16)19-15(8-14(3)27(25,4)29)9-17-21(23(19)30-5)34-11-32-17/h7,9-10,14,25,29H,8,11-12H2,1-6H3/b13-7-/t14-,25-,27-/m0/s1 498.19 20839677 CHEMBL490161 BXGC0026039 Corypalmine C20H23NO4 WWVOQNBJYPKUTR-UHFFFAOYSA-N COC1=C(OC)Cc2c(C1)cn1c(=CCC3C1C=C(OC)C(=C3)O)c2 InChI=1S/C20H23NO4/c1-23-18-10-16-12(7-17(18)22)4-5-15-6-13-8-19(24-2)20(25-3)9-14(13)11-21(15)16/h5-7,10-12,16,22H,4,8-9H2,1-3H3 2,9,10-trimethoxy-5,8,11,13a-tetrahydro-4aH-isoquinolino[2,3-a]quinolin-3-ol 341.16 3083926 BXGC0026040 n.a C15H16O6 OCGYLDMOMJPICI-AOLZUGRHSA-N CC1=C[C@]23O[C@H]1CC[C@@H]1[C@H]([C@H](C3=C(C(=O)O2)C)OC1=O)O InChI=1S/C15H16O6/c1-6-5-15-10(7(2)13(17)21-15)12-11(16)8(14(18)19-12)3-4-9(6)20-15/h5,8-9,11-12,16H,3-4H2,1-2H3/t8-,9+,11-,12+,15+/m1/s1 292.09 BXGC0026041 (?)-3-Oxo-13-epi-ent-manoyl oxide C20H32O2 JICALWDNUXLSSY-OPTDIUSFSA-N C=C[C@@]1(C)CC[C@@H]2[C@](O1)(C)CC[C@H]1[C@@]2(C)CCC(=O)C1(C)C InChI=1S/C20H32O2/c1-7-18(4)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)22-18/h7,14-15H,1,8-13H2,2-6H3/t14-,15+,18+,19-,20+/m1/s1 (3R,4aS,6aS,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one 304.24 15226249 CHEMBL455353 BXGC0026042 dechlorodauricumine C19H25NO6 BUBCJFLNVLBOBA-DSLXNQLJSA-N COC1=CC(=O)[C@]2([C@H]1O)CC[C@@]13[C@@]2(CCN1C)CC(=O)C(=C3OC)OC InChI=1S/C19H25NO6/c1-20-8-7-17-10-11(21)14(25-3)16(26-4)19(17,20)6-5-18(17)13(22)9-12(24-2)15(18)23/h9,15,23H,5-8,10H2,1-4H3/t15-,17-,18-,19+/m0/s1 363.17 101211584 BXGC0026043 (12S,25Z)-3,4:13,14-Diseco-12,14-cyclo-5alpha-lanosta-4(29),9(11),13(18),24-tetraene-3,26-dioic acid C30H44O4 GXLUGCOZQDLXAJ-PALRBIRWSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@H]2C1=C[C@@H]1[C@@]2(C)CC[C@@H](C1=C)[C@@H](CC/C=C(\C(=O)O)/C)C)C(=C)C InChI=1S/C30H44O4/c1-18(2)23-11-12-24-26(29(23,6)16-14-27(31)32)17-25-21(5)22(13-15-30(24,25)7)19(3)9-8-10-20(4)28(33)34/h10,17,19,22-25H,1,5,8-9,11-16H2,2-4,6-7H3,(H,31,32)(H,33,34)/b20-10-/t19-,22-,23+,24-,25+,29+,30+/m1/s1 468.32 122181864 CHEMBL3593378 BXGC0026044 Torvanol A C20H20O10S XKGLTSPFQHSIDD-ZZXKWVIFSA-M COc1cc(/C=C/C(=O)[O-])cc(c1O)C1COc2c(C1OS(=O)(=O)O)cc(cc2)OC InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/p-1/b6-3+ [3-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl] sulfate 451.07 5321986 BXGC0026045 Phaeanthine C38H42N2O6 WVTKBKWTSCPRNU-LOYHVIPDSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1 622.3 73664 CHEMBL445477 BXGC0026046 Ginsenoyne E C17H22O2 WIONCQLWGYLTME-DLBZAZTESA-N CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)C=C InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3/t16-,17+/m0/s1 8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-one 258.16 5317636 BXGC0026047 7-methoxymurrayacine C19H17NO3 ULTYRPCVVWZHPO-UHFFFAOYSA-N O=Cc1cc2c(c3c1OC(C)(C)C=C3)[nH]c1c2ccc(c1)OC InChI=1S/C19H17NO3/c1-19(2)7-6-14-17-15(8-11(10-21)18(14)23-19)13-5-4-12(22-3)9-16(13)20-17/h4-10,20H,1-3H3 307.12 14760665 CHEMBL1689803 BXGC0026048 Orthosiphol Y C24H32O8 HPYXDZBUORPUPP-FBZJSPOMSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C InChI=1S/C24H32O8/c1-8-22(6)10-14(27)18-23(7)11-15(31-12(2)25)19(28)21(4,5)16(23)9-17(32-13(3)26)24(18,30)20(22)29/h8,11,14,16-18,27,30H,1,9-10H2,2-7H3/t14-,16+,17-,18-,22+,23+,24+/m1/s1 [(4aR,4bS,5R,7R,8aR,9R,10aR)-3-acetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-2,8-dioxo-4b,5,6,9,10,10a-hexahydrophenanthren-9-yl] acetate 448.21 11144807 CHEMBL523730 BXGC0026049 Caryoptin C26H36O9 QVORLEZTALRJNW-SHZKAIFQSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CC[C@H]([C@@]12CO1)OC(=O)C)(C)[C@H]1O[C@H]2[C@@H](C1)C=CO2)C InChI=1S/C26H36O9/c1-14-10-22(34-17(4)29)25(12-31-15(2)27)19(6-7-20(33-16(3)28)26(25)13-32-26)24(14,5)21-11-18-8-9-30-23(18)35-21/h8-9,14,18-23H,6-7,10-13H2,1-5H3/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26-/m1/s1 [(3R,4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-3,5-diacetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate 492.24 442010 CHEMBL2269919 BXGC0026050 lepedine C23H35NO3 XXZZJNAAUWXZNM-DIVOBERISA-N CCN1CC2(C)CCC(C34[C@H]1[C@@H](C[C@@H]23)C12[C@H]4[C@@H](O)[C@@H](CC1)C(=C)[C@H]2O)OC InChI=1S/C23H35NO3/c1-5-24-11-21(3)8-7-16(27-4)23-15(21)10-14(19(23)24)22-9-6-13(12(2)20(22)26)17(25)18(22)23/h13-20,25-26H,2,5-11H2,1,3-4H3/t13-,14+,15-,16?,17-,18+,19+,20+,21?,22?,23?/m0/s1 373.26 24884079 BXGC0026051 Daturabietatriene C20H30O2 FKCPLBHSZGVMNG-YSIASYRMSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H30O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h7-8,12,17,21-22H,5-6,9-11,13H2,1-4H3/t17-,19-,20+/m0/s1 302.22 11392488 CHEMBL601734 BXGC0026052 n.a C30H42O10 ZUJSJEBYSRBNKJ-RJKFIZJTSA-N C/C=C(\C(=O)O[C@H](C(=C)[C@H]1[C@H](OC(=O)/C(=C\C)/C)[C@H](O)[C@@](C(=O)[C@@H]1OC(=O)/C(=C\C)/C)(C)O)C[C@H]1OC1(C)C)/C InChI=1S/C30H42O10/c1-11-15(4)26(33)37-19(14-20-29(8,9)40-20)18(7)21-22(38-27(34)16(5)12-2)24(31)30(10,36)25(32)23(21)39-28(35)17(6)13-3/h11-13,19-24,31,36H,7,14H2,1-6,8-10H3/b15-11-,16-12-,17-13-/t19-,20+,21-,22-,23+,24-,30+/m0/s1 562.28 BXGC0026053 ACMC-20moxt C15H10N2O3 VRKHKGIAJQUVOY-UHFFFAOYSA-N CC(=O)c1cccc2c1nc1cccc(c1n2)C(=O)O InChI=1S/C15H10N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-7H,1H3,(H,19,20) 6-acetylphenazine-1-carboxylic acid 266.07 443635 BXGC0026054 Gypenoside LXI C52H88O23 VBLHIZVGSKSIGP-LERPEBKTSA-N OC/C(=C/CCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1CCC(C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)/C InChI=1S/C52H88O23/c1-22(17-53)8-7-13-52(6,75-47-43(67)39(63)37(61)31(72-47)21-69-45-41(65)34(58)28(57)20-68-45)25-12-15-51(5)33(25)27(56)16-26-23-9-10-32(49(2,3)24(23)11-14-50(26,51)4)73-48-44(40(64)36(60)30(19-55)71-48)74-46-42(66)38(62)35(59)29(18-54)7 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[12-hydroxy-17-[(E)-7-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,1 1080.57 11968539 BXGC0026055 Platyphylline C18H27NO5 BTHCJHQOYFUIMG-OGSIMJPISA-N C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2 InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14-,15-,18+/m1/s1 337.19 6347543 BXGC0026056 Neonuezhenide C31H42O18 IQOYABZSYGZAAQ-OEUACMKRSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3+/t15-,19+,20+,22+,23+ methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 702.24 101720830 BXGC0026057 alyssonoside C35H46O19 BVFLJHVBTFJPHJ-VMPITWQZSA-N COc1cc(/C=C/C(=O)OC2C(COC3OCC(C3O)(O)CO)OC(C(C2OC2OC(C)C(C(C2O)O)O)O)OCCc2ccc(c(c2)O)O)ccc1O InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-3-6-19(37)21(39)11-18)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-4-7-20(38)22(12-17)47-2/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3/b8-5+ [2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 770.26 6444250 BXGC0026058 germacrene A C15H24 XMRKUJJDDKYUHV-LBJJKJHXSA-N C/C/1=C/CC/C(=C/CC(CC1)C(=C)C)/C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6-,14-9+ (1Z,5E)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene 204.19 5463084 BXGC0026059 (2,5,6-triacetyloxy-9-oxo-xanthen-3-yl) Acetate C21H16O10 SABQRJRRONNVJZ-UHFFFAOYSA-N CC(=O)Oc1cc2oc3c(OC(=O)C)c(ccc3c(=O)c2cc1OC(=O)C)OC(=O)C InChI=1S/C21H16O10/c1-9(22)27-15-6-5-13-19(26)14-7-17(28-10(2)23)18(29-11(3)24)8-16(14)31-20(13)21(15)30-12(4)25/h5-8H,1-4H3 428.07 10365247 CHEMBL477922 BXGC0026060 n.a C12H14O5 XLOUMOADKBVJFF-SNAWJCMRSA-N COC(=O)/C=C/c1cc(O)c(cc1OC)OC InChI=1S/C12H14O5/c1-15-10-7-11(16-2)9(13)6-8(10)4-5-12(14)17-3/h4-7,13H,1-3H3/b5-4+ 238.08 BXGC0026061 n.a C36H51NO10 LQZYJVWXEFXUJG-OPPBMFSOSA-N COc1cc(ccc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@H]2[C@@]([C@@H]1CC3)(O)[C@@H](O)[C@@H]([C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)C InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20-,21-,24-,25+, 657.35 BXGC0026062 2-butyl-2-octenal C12H22O LYGMPIZYNJGJKP-ZRDIBKRKSA-N CCCCC/C=C(\CCCC)/C=O InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10+ (E)-2-butyloct-2-enal 182.17 5352696 BXGC0026063 3Beta,27-Dihydroxy-12-Oleanen-28-Oic Acid C30H48O4 ADBMMSFXIFGNAX-MDAIVZGXSA-N OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)13-14-29(24(33)34)15-16-30(18-31)19(20(29)17-25)7-8-22-27(5)11-10-23(32)26(3,4)21(27)9-12-28(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,27-,28+,29-,30-/m0/s1 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 12001894 CHEMBL498636 BXGC0026064 n.a C20H28O5 KVPXGWXTEOVUGO-DKWQMDCKSA-N C/C=C(/C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](O)[C@]1(C2)C(=O)OCC1=C)C)C)\C InChI=1S/C20H28O5/c1-6-11(2)17(22)25-14-8-7-12(3)19(5)10-20(16(21)15(14)19)13(4)9-24-18(20)23/h6,12,14-16,21H,4,7-10H2,1-3,5H3/b11-6+/t12-,14-,15+,16+,19+,20+/m0/s1 348.19 BXGC0026065 n.a C56H92O25 FWCWPAUCBWOOGG-TVCXOODZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@H]( InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-75-48-44(70)37(63)27(59)21-74-48)25-11-16-55(7)36(25)26(58)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)38(64)28(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)2 1164.59 BXGC0026066 curcumenone C15H22O2 HUZJLWLCLJEXEL-NFAWXSAZSA-N CC(=O)CC[C@@H]1[C@@H]2[C@@]1(C)CC(=O)C(=C(C)C)C2 InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1 (1R,6S,7R)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylidenebicyclo[4.1.0]heptan-4-one 234.16 153845 BXGC0026067 Transconitine A C33H45NO7 GCTHZQFWZJMCPY-HFOSXEHBSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)OC(=O)c1ccccc1)OC InChI=1S/C33H45NO7/c1-6-34-17-31(18-37-3)13-12-26(39-5)33-22-14-21-24(38-4)16-32(23(29(33)34)15-25(31)33,27(22)28(21)40-19(2)35)41-30(36)20-10-8-7-9-11-20/h7-11,21-29H,6,12-18H2,1-5H3/t21-,22-,23+,24+,25-,26+,27-,28+,29-,31+,32+,33-/m1/s1 567.32 101939154 BXGC0026068 thespone C15H12O3 NOOPZJRIWGLYAJ-UHFFFAOYSA-N O=C1C(=Cc2c(C1=O)c(C)cc1c2c(C)co1)C InChI=1S/C15H12O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-6H,1-3H3 1,5,8-trimethylbenzo[e][1]benzofuran-6,7-dione 240.08 5321935 BXGC0026069 n.a C42H70O13 HXXZFHABSSZFHB-ZYSVINCVSA-N OC[C@H]1O[C@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H]3O[C@@H](C=C(C)C)C[C@]([C@@H]4[C@H]3[C@@]2(C)CC4)(C)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O13/c1-20(2)15-21-17-42(8,55-37-35(50)33(48)31(46)25(19-44)53-37)22-9-13-41(7)29(22)23(51-21)16-27-39(5)12-11-28(38(3,4)26(39)10-14-40(27,41)6)54-36-34(49)32(47)30(45)24(18-43)52-36/h15,21-37,43-50H,9-14,16-19H2,1-8H3/t21-,22-,23+,24+,25+,2 782.48 BXGC0026070 n.a C15H19BrO2 IROWDEUHPAJARI-OICBVUGWSA-N CC(=C)[C@H]1O[C@@H]2[C@]3(C1)C(=C)[C@H](O2)C=C(C3(C)C)Br InChI=1S/C15H19BrO2/c1-8(2)11-7-15-9(3)10(17-13(15)18-11)6-12(16)14(15,4)5/h6,10-11,13H,1,3,7H2,2,4-5H3/t10-,11+,13-,15+/m1/s1 310.06 BXGC0026071 kikkanol D C15H26O3 DXLKOOQBJKRNLJ-AZTPNKIGSA-N OC/C/1=C/CCC(=C)[C@H]([C@@H]([C@@H](CC1)C(C)C)O)O InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1 (1R,2R,3S,6E)-6-(hydroxymethyl)-10-methylidene-3-propan-2-ylcyclodec-6-ene-1,2-diol 254.19 10332558 BXGC0026072 Nauclefoline C19H16N2O3 QAYZAVAIQRMIJH-UHFFFAOYSA-N CC1OC=c2c(=C1O)c(=O)n1c(c2)c2[nH]c3c(c2CC1)cccc3 InChI=1S/C19H16N2O3/c1-10-18(22)16-11(9-24-10)8-15-17-13(6-7-21(15)19(16)23)12-4-2-3-5-14(12)20-17/h2-5,8-10,20,22H,6-7H2,1H3 320.12 54714261 BXGC0026073 Crenatine C14H14N2O LWWRUTVIAQDHRE-UHFFFAOYSA-N CCc1ncc(c2c1[nH]c1c2cccc1)OC InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indole 226.11 5317256 CHEMBL3400668 BXGC0026074 Vitexin C21H20O11 PZKISQRTNNHUGF-OACYRQNASA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-19-12(26)5-10(24)15-11(25)6-13(30-20(15)19)8-1-3-9(23)4-2-8/h1-6,14,16-18,21-24,26-29H,7H2/t14-,16-,17+,18-,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 6420079 BXGC0026075 neoeriocitrin C27H32O15 OBKKEZLIABHSGY-OKDLHEIRSA-N OCC1OC(Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9?,16-,18?,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1 (2S)-7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one 596.17 42607966 BXGC0026076 N-methylbenzamide C8H9NO NCCHARWOCKOHIH-UHFFFAOYSA-N CN=C(c1ccccc1)O InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) N-methylbenzamide 135.07 11954 CHEMBL275261 BXGC0026077 n.a C22H25NO6 STJFYCWYHROASW-VWPQPMDRSA-N CO[C@H]1O[C@@H]2c3cc(OC)c(cc3CCN([C@H]2c2c1c1OCOc1cc2)C)OC InChI=1S/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3/t19-,20+,22-/m0/s1 399.17 BXGC0026078 cyclopropylcarbinol C4H8O GUDMZGLFZNLYEY-UHFFFAOYSA-N OCC1CC1 InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2 cyclopropylmethanol 72.06 75644 09V BXGC0026079 Taiwanin E C20H12O7 YYFMUDJSHVYJGD-UHFFFAOYSA-N Oc1c2COC(=O)c2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 InChI=1S/C20H12O7/c21-19-11-5-16-15(26-8-27-16)4-10(11)17(18-12(19)6-23-20(18)22)9-1-2-13-14(3-9)25-7-24-13/h1-5,21H,6-8H2 9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 364.06 493164 CHEMBL468453 BXGC0026080 4-(rhamnosyloxy)phenylacetonitrile C14H17NO5 OBJREHLZEIEGDU-CNJBRALLSA-N N#CCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1 2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetonitrile 279.11 129556 CHEMBL446981 BXGC0026081 Psoralenol C20H18O5 IPXXMSXJVCGTCG-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)CC(C(O2)(C)C)O InChI=1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3 7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one 338.12 5320772 BXGC0026082 TRIPTOLIDE ANALOG C21H30O5 ABKTWBMMVOBXFC-USNCVGSQSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@]1(C2=CC(=O)[C@@]2([C@H]1O2)C(C)C)O)C InChI=1S/C21H30O5/c1-12(2)21-15(22)11-14-18(3)8-6-9-19(4,17(23)25-5)13(18)7-10-20(14,24)16(21)26-21/h11-13,16,24H,6-10H2,1-5H3/t13-,16+,18+,19-,20+,21-/m1/s1 methyl (1aS,1bS,3aR,4R,7aS,9aS)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate 362.21 333793 CHEMBL4296866 BXGC0026083 7-O-Methylscutellarein C16H12O6 UWARRXZVZDFPQU-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(cc1)O InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 300.06 3084390 CHEMBL3740428 BXGC0026084 dipsacoside B C53H86O22 GFPLPBCJRRNZHM-ICUGHKHQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1 InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-5 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan- 1074.56 21627940 BXGC0026085 hypaconitine C33H45NO10 FIDOCHXHMJHKRW-WNDRHIBVSA-N COC[C@]12CC[C@@H](C34[C@@H]2[C@@H](OC)C(C3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32?,33-/ 615.3 92044463 BXGC0026086 n.a C29H46O4 CLYJOENFDBUFKF-GFDIVDRFSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CCC(=C2)CC[C@@H](C(=O)C)C)C)C InChI=1S/C29H46O4/c1-18(19(2)31)7-8-20-11-13-28(5)21(15-20)9-10-24-26(3)16-22(32)25(33)27(4,17-30)23(26)12-14-29(24,28)6/h9,15,18,22-25,30,32-33H,7-8,10-14,16-17H2,1-6H3/t18-,22+,23+,24+,25-,26-,27-,28+,29+/m0/s1 (3S)-5-[(4aS,4bR,6aR,7R,8R,9R,10aR,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysen-2-yl]-3-methylpentan-2-one 458.34 52952318 BXGC0026087 DIMETHYL SUBERATE C10H18O4 LNLCRJXCNQABMV-UHFFFAOYSA-N COC(=O)CCCCCCC(=O)OC InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 dimethyl octanedioate 202.12 15611 BXGC0026088 n.a C15H23NO5 JZQFWTNEUBVJCY-JDMXSVICSA-N OC1=NC(=O)CC(C1)C[C@H]([C@@H]1C[C@@H](C)[C@H]([C@@H](C1=O)C)O)O InChI=1S/C15H23NO5/c1-7-3-10(15(21)8(2)14(7)20)11(17)4-9-5-12(18)16-13(19)6-9/h7-11,14,17,20H,3-6H2,1-2H3,(H,16,18,19)/t7-,8+,10+,11-,14-/m1/s1 297.16 BXGC0026089 n.a C21H24O5 OTUKBNOOYPDPER-IBGZPJMESA-N C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1C[C@H](OC)O)O)O InChI=1S/C21H24O5/c1-4-6-14-8-10-16(11-9-14)26-18-12-15(7-5-2)17(13-19(22)25-3)20(23)21(18)24/h4-5,8-12,19,22-24H,1-2,6-7,13H2,3H3/t19-/m0/s1 356.16 BXGC0026090 n.a C22H30O5 XXDPOBFOFASYAX-KSFYIVLOSA-N CC(=O)Oc1c(O)c(cc2c1[C@]1(CCCC([C@@H]1CC2)(C)C)C(=O)O)C(C)C InChI=1S/C22H30O5/c1-12(2)15-11-14-7-8-16-21(4,5)9-6-10-22(16,20(25)26)17(14)19(18(15)24)27-13(3)23/h11-12,16,24H,6-10H2,1-5H3,(H,25,26)/t16-,22+/m0/s1 374.21 BXGC0026091 carboxyatractyloside C31H46O18S2 AQFATIOBERWBDY-SRIINCLRSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(C(=O)O)(C(=O)O)C3[C@@](C2)(C)[C@@H]2CC[C@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,4 770.21 102004836 BXGC0026092 Hinokinin C20H18O6 DDWGQGZPYDSYEL-LSDHHAIUSA-N O=C1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1 (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one 354.11 442879 50218812 CHEMBL242011 BXGC0026093 Balanophotannin E C33H26O21 GRJMTVYIYMQLED-WVEVCWRSSA-N O[C@@H]1[C@@H](COC(=O)[C@H]2CC(=O)c3c2c2c(O)c(O)c(cc2c(=O)o3)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C33H26O21/c34-12-1-8(2-13(35)21(12)40)29(46)53-28-24(43)18(51-33(26(28)45)54-30(47)9-3-14(36)22(41)15(37)4-9)7-50-31(48)11-6-17(39)27-20(11)19-10(32(49)52-27)5-16(38)23(42)25(19)44/h1-5,11,18,24,26,28,33-38,40-45H,6-7H2/t11-,18+,24+,26+,28-,33-/m [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate 758.1 24850144 CHEMBL502747 BXGC0026094 acetyldigitoxin C43H66O14 HPMZBILYSWLILX-UHFFFAOYSA-N CC(=O)OC1CC(OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1 [3-hydroxy-6-[4-hydroxy-6-[4-hydroxy-6-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate 806.45 1997 BXGC0026095 Caryophylla-4(14),8(15)-dien-5a-ol C15H26O MRNBNSIHBSPJFJ-AWEZNQCLSA-N C=C1CC[C@H](O)C(=C)CCCC(CC1)(C)C InChI=1S/C15H26O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h14,16H,1-2,5-11H2,3-4H3/t14-/m0/s1 (1S)-6,6-dimethyl-2,9-dimethylidenecycloundecan-1-ol 222.2 6429047 BXGC0026096 Epicorynoxidine C21H25NO5 QYEMUDHNCZHUKC-HTAPYJJXSA-N COc1cc2CCN3(=O)[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC InChI=1S/C21H25NO5/c1-24-18-6-5-13-9-17-15-11-20(26-3)19(25-2)10-14(15)7-8-22(17,23)12-16(13)21(18)27-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-,22+/m0/s1 (7R,13aS)-2,3,9,10-tetramethoxy-7-oxido-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium 371.17 21589011 BXGC0026097 n.a C42H68O13 PPWWANBMWAQXLQ-BLSSAAGGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)C[C@@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/t21-,22-,23- 780.47 BXGC0026098 1,3,8-trihydroxy-6-methoxyanthraquinone C15H10O6 DGZZHABEBFUFSC-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O InChI=1S/C15H10O6/c1-21-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-6(16)3-10(12)17/h2-5,16-18H,1H3 1,3,8-trihydroxy-6-methoxyanthracene-9,10-dione 286.05 636723 CHEMBL459700 BXGC0026099 n.a C41H70O14 JLNGIEMBTZYFMD-LXGTXAORSA-N O[C@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O[C@]([C@@H]1CC[C@@]2([C@H]1[C@H](O)C[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(C/C=C/C(O)(C)C)C InChI=1S/C41H70O14/c1-36(2,51)12-9-13-41(8,55-35-32(49)30(47)29(46)24(54-35)19-53-34-31(48)28(45)23(44)18-52-34)20-10-14-40(7)27(20)21(42)16-26-38(5)17-22(43)33(50)37(3,4)25(38)11-15-39(26,40)6/h9,12,20-35,42-51H,10-11,13-19H2,1-8H3/b12-9+/t20-,21-,22-,23 786.48 BXGC0026100 (24S)-24-Methylcholest-5-Ene-3Beta,25-Diol C28H48O2 VTJZYXUUWSKREG-WEBRBZGQSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(O)(C)C)C)C)C)C1)C InChI=1S/C28H48O2/c1-18(7-8-19(2)26(3,4)30)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,5)25(22)14-16-28(23,24)6/h9,18-19,21-25,29-30H,7-8,10-17H2,1-6H3/t18-,19+,21+,22+,23-,24+,25+,27+,28-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 416.37 14632863 CHEMBL1784243 BXGC0026101 n.a C22H26O9 LVORRJFRGNQTJB-QMCAAQAGSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)CCc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O9/c1-29-13-5-2-12(3-6-13)4-9-16(24)15-8-7-14(10-17(15)25)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-3,5-8,10,18-23,25-28H,4,9,11H2,1H3/t18-,19-,20+,21-,22-/m1/s1 434.16 BXGC0026102 n.a C34H56O4 RREIMUXGMFAMCU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(o1)c(C)c(c(c2O)C)O InChI=1S/C34H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(35)31-33(37)27(2)32(36)28(3)34(31)38-29/h26,36-37H,4-25H2,1-3H3 528.42 135353749 BXGC0026103 alpha-Cuparenol C15H22O AFRLMSOCDMQZOR-ZFWWWQNUSA-N O[C@H]1CC[C@@](C1(C)C)(C)c1ccc(cc1)C InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15-/m0/s1 (1S,3S)-2,2,3-trimethyl-3-(4-methylphenyl)cyclopentan-1-ol 218.17 5318539 BXGC0026104 n.a C30H42O4 LQDXXKMHFSMXHG-AMJXRMCZSA-N OC(=O)[C@]12CC[C@@]3(C(=CC=C4[C@@]3(C)CC[C@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(C(=O)C1)(C)C)C InChI=1S/C30H42O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,19-20H,10-17H2,1-7H3,(H,33,34)/t19-,20+,27-,28+,29+,30+/m0/s1 466.31 BXGC0026105 Sarcaglaboside C C21H30O8 JQVQMIABESRMFA-YYDGTUDOSA-N OC[C@H]1O[C@@H](OCC(=C)[C@@H]2CC3=C(C)C(=O)O[C@H]3C[C@@]2(C)C=C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O8/c1-5-21(4)7-14-12(11(3)19(26)28-14)6-13(21)10(2)9-27-20-18(25)17(24)16(23)15(8-22)29-20/h5,13-18,20,22-25H,1-2,6-9H2,3-4H3/t13-,14-,15+,16+,17-,18+,20+,21+/m0/s1 (5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one 410.19 11596696 CHEMBL520747 BXGC0026106 n.a C52H84O21 KKOYZFANWKYAIZ-HIULEVHXSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@H]1O[C@@H](CO[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C)C)O[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C52H84O21/c1-23-32(56)36(60)39(63)43(69-23)72-41-34(58)27(55)20-67-45(41)71-31-11-12-48(4)29(49(31,5)22-53)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,17-15-50(24,51)6)46(65)73-44-40(64)37(61)35(59)28(70-44)21-68-42-38(62)33(57)26(54)19-66-4 1044.55 BXGC0026107 Desoxo-Narchinol A C12H16O2 YWSIMWUTQXMOSD-FXAINCCUSA-N O=C1C=C[C@H]([C@@]2(C1=CCC[C@H]2C)C)O InChI=1S/C12H16O2/c1-8-4-3-5-9-10(13)6-7-11(14)12(8,9)2/h5-8,11,14H,3-4H2,1-2H3/t8-,11-,12+/m1/s1 (4R,4aS,5R)-4-hydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one 192.12 56835056 CHEMBL1933703 BXGC0026108 thiersindole C C28H39NO OCYNSSRIJRLWML-QGQKXLEHSA-N CC(=CCC[C@]1(C)[C@@H](O)CCC2=C1CC[C@@H]([C@@]2(C)Cc1c[nH]c2c1cccc2)C)C InChI=1S/C28H39NO/c1-19(2)9-8-16-27(4)23-13-12-20(3)28(5,24(23)14-15-26(27)30)17-21-18-29-25-11-7-6-10-22(21)25/h6-7,9-11,18,20,26,29-30H,8,12-17H2,1-5H3/t20-,26-,27-,28+/m0/s1 (1S,2S,5R,6S)-5-(1H-indol-3-ylmethyl)-1,5,6-trimethyl-1-(4-methylpent-3-enyl)-2,3,4,6,7,8-hexahydronaphthalen-2-ol 405.3 11058587 BXGC0026109 Nelumol A C21H30O4 MWNIFFJAKKQUJF-NRHDHWSESA-N OC/C=C/c1cc(OC)c(c(c1)OC)OC/C=C(/CCC=C(C)C)\C InChI=1S/C21H30O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-11,14-15,22H,6,9,12-13H2,1-5H3/b10-7+,17-11+ (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-en-1-ol 346.21 6439446 CHEMBL464449 BXGC0026110 trans-Carane C10H18 BWRHOYDPVJPXMF-XHNCKOQMSA-N C[C@H]1CC[C@H]2[C@@H](C1)C2(C)C InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9+/m0/s1 (1S,4S,6R)-4,7,7-trimethylbicyclo[4.1.0]heptane 138.14 12302439 BXGC0026111 bryonolate C30H48O3 BHVJSLPLFOAMEV-UHIFYLTQSA-M O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)[O-])C)C)C InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/p-1/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1 (2S,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate 455.35 52940232 BXGC0026112 caviunin C19H18O8 SHONUJDWRZAHCQ-UHFFFAOYSA-N COc1cc(OC)c(cc1c1coc2c(c1=O)c(O)c(c(c2)O)OC)OC InChI=1S/C19H18O8/c1-23-12-7-14(25-3)13(24-2)5-9(12)10-8-27-15-6-11(20)19(26-4)18(22)16(15)17(10)21/h5-8,20,22H,1-4H3 5,7-dihydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one 374.1 6708635 CHEMBL1945735 BXGC0026113 Hemiphroside A C31H40O16 VKUXVDUAEAQCSK-MJLPRLLOSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)35)9-10-43-30-27(40)29(47-31-26(39)25(38)24(37)21(13-32)44-31)28(22(14-33)45-30)46-23(36)8-5-15-3-6-17(34)20(12-15)42-2/h3-8,11-12,21-22,24-35,37-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25+,26-,27-,28-,29-,30- [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 668.23 91884993 BXGC0026114 Azadiradione C28H34O5 KWAMDQVQFVBEAU-HMWIRDDCSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24-,26-,27-,28-/m1/s1 [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate 450.24 12308714 92410 CHEMBL1215754 BXGC0026115 Phillyrin C27H34O11 KFFCKOBAHMGTMW-YFIXNWMNSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2COC3c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25?,26+,27+/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 534.21 45358141 BXGC0026116 n.a C19H32O7 BJFKUIUNGGPCAB-VKSRGFPUSA-N OC[C@H]1O[C@H](O[C@@H]2CC(=C(C(C2)(C)C)CCC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h12,14-18,20,22-24H,5-9H2,1-4H3/t12-,14-,15-,16+,17-,18+/m1/s1 372.21 BXGC0026117 Butyl Rosmarinate C22H24O8 QACLUURODSWXLR-AQDCRGGLSA-N CCCCOC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C22H24O8/c1-2-3-10-29-22(28)20(13-15-5-8-17(24)19(26)12-15)30-21(27)9-6-14-4-7-16(23)18(25)11-14/h4-9,11-12,20,23-26H,2-3,10,13H2,1H3/b9-6+/t20-/m1/s1 butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate 416.15 11953776 CHEMBL2335275 BXGC0026118 Benzeneethanol-d5 C8H10O WRMNZCZEMHIOCP-RALIUCGRSA-N OCCc1c([2H])c([2H])c(c(c1[2H])[2H])[2H] InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2/i1D,2D,3D,4D,5D 2-(2,3,4,5,6-pentadeuteriophenyl)ethanol 122.07 11672668 BXGC0026119 Marginatoside B C32H50O11 YCGSCIAVSIGKCJ-BEEHYDAGSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC1CCC2(C(C1(C)C)CCC1=CC(C(CC21)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)C)(C)C=C)C InChI=1S/C32H50O11/c1-7-31(5)13-17-8-9-21-30(3,4)22(42-29-27(38)24(35)19(14-33)41-29)10-11-32(21,6)18(17)12-23(31)43-28-26(37)25(36)20(15-39-28)40-16(2)34/h7,13,18-29,33,35-38H,1,8-12,14-15H2,2-6H3/t18?,19-,20+,21?,22?,23?,24-,25-,26+,27+,28-,29-,31?,32?/ [(3R,4R,5R,6S)-6-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate 610.34 5319281 BXGC0026120 n.a C36H42O11 RGGORDDXSRRICW-NODAQGMESA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](O)[C@H](C([C@@H]3C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)OC(=O)C)(C)C)O InChI=1S/C36H42O11/c1-7-22-26(46-30(40)20-14-10-8-11-15-20)27-34(5)23(18-24(45-19(2)37)36(27,44)32(42)35(22,6)43)33(3,4)28(39)25(38)29(34)47-31(41)21-16-12-9-13-17-21/h7-17,22-29,38-39,43-44H,1,18H2,2-6H3/t22-,23-,24+,25-,26+,27+,28+,29-,34-,35-,36-/m0/s1 650.27 BXGC0026121 n.a C29H50O CSVWWLUMXNHWSU-BJTIGJQCSA-N CC[C@H](C(C)C)/C=C\[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/b9-8-/t20-,21-,22-,23-,24-,25+,26+,27-,28-,29+/m0/s1 414.39 BXGC0026122 16-Oxo-Cleroda-3,13-Dien-15-Oic Acid C20H30O3 LUZARHTWSOXFLP-HEZUFYQYSA-N O=C/C(=C/C(=O)O)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C InChI=1S/C20H30O3/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16(13-21)12-18(22)23/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,22,23)/b16-12+/t15-,17+,19+,20+/m1/s1 (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid 318.22 38355304 CHEMBL1079774 BXGC0026123 Biotin C10H16N2O3S YBJHBAHKTGYVGT-ZKWXMUAHSA-N OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N2)O InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid 244.09 171548 DB00121 BTN 12 CHEMBL857 BXGC0026124 n.a C26H34O5 CQCNPEVRQMVQSM-UTRASCNGSA-N O=C1C=CC(=O)[C@]2(C1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CCC[C@]1(C)C(=O)OC3 InChI=1S/C26H34O5/c1-22-11-7-18-23(2)9-4-10-25(18,15-30-21(23)29)17(22)8-12-24(3)19(22)14-26(31-24)13-16(27)5-6-20(26)28/h5-6,17-19H,4,7-15H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-,26-/m0/s1 426.24 BXGC0026125 Bellidifolin C14H10O6 JDIORNFCMMYMLF-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3 1,5,8-trihydroxy-3-methoxyxanthen-9-one 274.05 5281623 50155420 CHEMBL185776 BXGC0026126 nornuciferidine C18H19NO3 KFMXRGXNQZECTP-IRXDYDNUSA-N COc1c(OC)cc2c3c1c1ccccc1[C@@H]([C@H]3NCC2)O InChI=1S/C18H19NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-6,9,16-17,19-20H,7-8H2,1-2H3/t16-,17-/m0/s1 (6aS,7S)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-7-ol 297.14 183520 CHEMBL4279962 BXGC0026127 [4-(2-O,3-O,4-O-Triacetyl-alpha-L-rhamnopyranosyloxy)benzyl]carbamic acid methyl ester C21H27NO10 LCQPFOZNYVLABG-FXCHBBSNSA-N COC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O InChI=1S/C21H27NO10/c1-11-17(29-12(2)23)18(30-13(3)24)19(31-14(4)25)20(28-11)32-16-8-6-15(7-9-16)10-22-21(26)27-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,26)/t11-,17-,18+,19+,20-/m0/s1 [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(methoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate 453.16 101919834 BXGC0026128 reynoutrin C20H18O11 PZZRDJXEMZMZFD-DUYPVGENSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 434.08 5320863 BXGC0026129 caryocaroside IV-9 C48H76O20 SSBSNRKCVRLAHE-NEEWOHJZSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2[C@@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O20/c1-43(2)12-14-48(42(62)68-40-32(57)30(55)28(53)24(19-50)64-40)15-13-46(6)20(21(48)16-43)8-9-26-45(5)17-22(51)37(44(3,4)25(45)10-11-47(26,46)7)67-41-34(59)35(33(58)36(66-41)38(60)61)65-39-31(56)29(54)27(52)23(18-49)63-39/h8,21-37,39-41,4 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydr 972.49 44583850 CHEMBL450100 BXGC0026130 Alphitolic acid C30H48O4 PFCVZKFJHRCLCC-QYTSDKFSSA-N CC(=C)C1CC[C@]2(C1C1CCC3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18?,19?,20-,21?,22?,23?,24+,27+,28-,29-,30+/m1/s1 (3aS,5aR,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 472.36 51025490 BXGC0026131 Kaempferol 4'-glucoside 7-rhamnoside C27H30O15 FYZRTNFFTKNBKH-XGDOLVRNSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2oc3cc(O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(38-9)40-12-6-13(29)16-14(7-12)41-25(22(35)19(16)32)10-2-4-11(5-3-10)39-27-24(37)21(34)18(31)15(8-28)42-27/h2-7,9,15,17-18,20-21,23-24,26-31,33-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,24+,26-,27+/m0/s1 3,5-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 594.16 101949540 BXGC0026132 1,19-Eicosadiene C20H38 AWJFCAXSGQLCKK-UHFFFAOYSA-N C=CCCCCCCCCCCCCCCCCC=C InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-20H2 icosa-1,19-diene 278.3 519006 BXGC0026133 Frustulosinol C12H12O3 PWAULXVZWSFORA-UHFFFAOYSA-N OCc1c(O)ccc(c1C#CC(=C)C)O InChI=1S/C12H12O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-6,13-15H,1,7H2,2H3 2-(hydroxymethyl)-3-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol 204.08 11521285 BXGC0026134 (20S)-3beta-[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]-20-hydroxydammara-24-ene-21-oic acid 2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C60H100O28 PKLXKQXMNWSGHN-OVRMKCKDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H] InChI=1S/C60H100O28/c1-24(2)10-9-16-60(78,55(77)88-53-48(43(73)38(68)30(22-63)82-53)86-52-46(76)42(72)37(67)29(21-62)81-52)27-13-18-58(7)26(27)11-12-33-57(6)17-15-34(56(4,5)32(57)14-19-59(33,58)8)84-54-49(87-50-44(74)40(70)35(65)25(3)79-50)47(39(69)31(23- [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihy 1268.64 46845141 BXGC0026135 Kudinoside A C47H74O18 MOVNHXBNDSZSGK-OKOGYUTLSA-N OC[C@H]1OC(O[C@H]2[C@@H](O)COC(C2O[C@@H]2O[C@@H](C)C([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)C3=C4C5(CCC23C)CCC([C@@]4(C)O)(OC5=O)C)C)C)C([C@H](C1O)O)O InChI=1S/C47H74O18/c1-20-28(51)30(53)32(55)37(60-20)64-35-34(63-38-33(56)31(54)29(52)23(18-48)61-38)22(50)19-59-39(35)62-26-10-11-42(4)24(41(26,2)3)9-12-43(5)25(42)17-21(49)27-36-46(8,58)45(7)14-16-47(36,40(57)65-45)15-13-44(27,43)6/h20-26,28-35,37-39,48- 926.49 5318856 BXGC0026136 4-Hydroxyhomopterocarpin C17H16O5 YHSXPHNOIMTWTH-LRDDRELGSA-N COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2O)OC InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-17-11(16(12)22-14(10)7-9)5-6-13(20-2)15(17)18/h3-7,12,16,18H,8H2,1-2H3/t12-,16-/m0/s1 (6aR,11aR)-3,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-4-ol 300.1 442792 BXGC0026137 2-(4-Hydroxyphenyl)-5-hydroxy-7-[2-O-[5-O-[(E)-3-methoxy-4-hydroxycinnamoyl]-D-apio-beta-D-furanosyl]-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one C36H36O17 CNNDXKQLSAQYHQ-DQPLZYKKSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H36O17/c1-47-25-10-17(2-8-21(25)39)3-9-28(42)48-15-36(46)16-49-35(33(36)45)53-32-31(44)30(43)27(14-37)52-34(32)50-20-11-22(40)29-23(41)13-24(51-26(29)12-20)18-4-6-19(38)7-5-18/h2-13,27,30-35,37-40,43-46H,14-16H2,1H3/b9-3+/t27-,30-,31+,32-,33+, [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 740.2 44478942 CHEMBL1077549 BXGC0026138 Epimedokoreanoside I C43H54O22 KNAXSPPRLXJPMK-GTEYHNSHSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2OC(C)[C@@H](C([C@@H]2O)O[C@@H]2OC(COC(=O)C)[C@H]([C@@H](C2O)O)O)OC(=O)C)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O InChI=1S/C43H54O22/c1-16(2)7-12-22-24(60-41-33(53)31(51)28(48)25(14-44)61-41)13-23(47)27-30(50)39(37(63-38(22)27)20-8-10-21(56-6)11-9-20)64-43-35(55)40(36(17(3)58-43)59-19(5)46)65-42-34(54)32(52)29(49)26(62-42)15-57-18(4)45/h7-11,13,17,25-26,28-29,31-36,4 [(3S,4S,6S)-6-[(2S,3S,5S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 922.31 44259076 BXGC0026139 n.a C20H26O9 JBDMZGKDLMGOFR-YAUWKQGDSA-N CC1=CC(=O)C([C@]2([C@H]1C[C@H]1OC(=O)C(C3(C41[C@@H]2C(O)[C@@H](C3(OC4)C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11?,12+,13?,14-,15?,17-,18?,19?,20?/m0/s1 410.16 10454212 BXGC0026140 n.a C16H22O9 QNVLNFGKOGGHME-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)CCC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2,4,6,11,13-17,20-22H,3,5,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1 358.13 BXGC0026141 n.a C15H24O TUWGUUUUJAXUPF-AMTOUNBVSA-N OC[C@H]([C@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]1[C@@H]([C@]21C)C3)C)C InChI=1S/C15H24O/c1-8(7-16)9-4-5-14(2)10-6-11-13(12(9)10)15(11,14)3/h8-13,16H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13+,14+,15+/m1/s1 220.18 BXGC0026142 n.a C20H22O4 QYSKIBOKWALCSP-UJPCXNRSSA-N CC(=C[C@@H]1OC/C(=C\COc2cc(=O)oc3c2c(C)ccc3)/C1)C InChI=1S/C20H22O4/c1-13(2)9-16-10-15(12-23-16)7-8-22-18-11-19(21)24-17-6-4-5-14(3)20(17)18/h4-7,9,11,16H,8,10,12H2,1-3H3/b15-7-/t16-/m0/s1 326.15 BXGC0026143 Methyl Piperate C13H12O4 VOZJBFJHMHRLDN-ZUVMSYQZSA-N COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2 InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3/b4-2+,5-3+ methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate 232.07 9921021 50305644 CHEMBL42965 BXGC0026144 n.a C30H46N2O3 AXDCYYBJKVWQML-UWGXVUJWSA-N O[C@@H]1C[C@@]2(C)[C@H]([C@@H]([C@@H]1N=C(c1ccccc1)O)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C InChI=1S/C30H46N2O3/c1-18(32(4)5)21-13-14-22-20-11-12-24-27(34)26(31-28(35)19-9-7-6-8-10-19)25(33)17-30(24,3)23(20)15-16-29(21,22)2/h6-10,18,20-27,33-34H,11-17H2,1-5H3,(H,31,35)/t18-,20-,21+,22-,23-,24-,25+,26+,27-,29+,30+/m0/s1 N-[(2R,3R,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide 482.35 46939247 BXGC0026145 Picrodendrin A C21H28O10 OZKNMGZZFOYTHQ-HHEBLQJKSA-N CO[C@@H]1[C@@H]2OC(=O)[C@@H]([C@]2(O)C(C)C)C2(C1(C)C1(OC(=O)/C(=C(/OC)\CO)/C1)[C@H]1[C@@H]2O1)O InChI=1S/C21H28O10/c1-8(2)20(25)11-17(24)30-14(20)12(28-5)18(3)19(13-15(29-13)21(11,18)26)6-9(16(23)31-19)10(7-22)27-4/h8,11-15,22,25-26H,6-7H2,1-5H3/b10-9+/t11-,12+,13+,14-,15-,18?,19?,20+,21?/m0/s1 440.17 11969880 BXGC0026146 5-Hydroxy-p-mentha-1,4-diene-3,6-dione C10H12O3 XCTGBWRNPBNMNX-UHFFFAOYSA-N CC(C1=C(O)C(=O)C(=CC1=O)C)C InChI=1S/C10H12O3/c1-5(2)8-7(11)4-6(3)9(12)10(8)13/h4-5,13H,1-3H3 3-hydroxy-5-methyl-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione 180.08 543659 BXGC0026147 strychnilactone C17H24O6 DJDKZANFSFUDRP-UILVZOIHSA-N CCOC(=O)/C(=C/1\C(=O)O[C@@]2([C@H]([C@H]1O)[C@@](C)(CO)[C@H]1[C@@H]2C1)C)/C InChI=1S/C17H24O6/c1-5-22-14(20)8(2)11-12(19)13-16(3,7-18)9-6-10(9)17(13,4)23-15(11)21/h9-10,12-13,18-19H,5-7H2,1-4H3/b11-8-/t9-,10+,12+,13-,16+,17+/m1/s1 ethyl (2Z)-2-[(4R,4aS,5S,5aR,6aS,6bS)-4-hydroxy-5-(hydroxymethyl)-5,6b-dimethyl-2-oxo-4a,5a,6,6a-tetrahydro-4H-cyclopropa[2,3]cyclopenta[4,5-d]pyran-3-ylidene]propanoate 324.16 10758312 BXGC0026148 1,5-pentanediol C5H12O2 ALQSHHUCVQOPAS-UHFFFAOYSA-N OCCCCCO InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2 pentane-1,5-diol 104.08 8105 9JE CHEMBL448289 BXGC0026149 2-Methoxy-9H-Carbazol-3-Ol C13H11NO2 KDLDZUFUKYBJCQ-UHFFFAOYSA-N COc1cc2[nH]c3c(c2cc1O)cccc3 InChI=1S/C13H11NO2/c1-16-13-7-11-9(6-12(13)15)8-4-2-3-5-10(8)14-11/h2-7,14-15H,1H3 2-methoxy-9H-carbazol-3-ol 213.08 15182256 CHEMBL2037028 BXGC0026150 Arillatose D C29H42O19 ZRWSOGKUAIUWGQ-YZJLBNPNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H42O19/c1-41-14-5-12(6-15(42-2)21(14)35)3-4-19(34)43-10-18-26(46-28-25(39)24(38)22(36)16(8-30)45-28)13(33)7-20(44-18)48-29(11-32)27(40)23(37)17(9-31)47-29/h3-6,13,16-18,20,22-28,30-33,35-40H,7-11H2,1-2H3/b4-3+/t13-,16-,17-,18-,20+,22-,23-,24+, [(2R,3S,4R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 694.23 6325726 BXGC0026151 (1R,2R,4S)-p-Menthane-1,2,8-triol C10H20O3 KANCZQSRUGHECB-QXFUBDJGSA-N O[C@@H]1C[C@H](CC[C@@]1(C)O)C(O)(C)C InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h7-8,11-13H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 (1R,2R,4S)-4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol 188.14 21593213 BXGC0026152 Bakkenolide IIIa C24H32O5S AHBVTYRWBZHRFL-KTBBFHANSA-N CS/C=C\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](C(=O)/C(=C\C)/C)[C@@]1(C2)C(=O)OCC1=C)C)C InChI=1S/C24H32O5S/c1-7-14(2)21(26)20-19-17(29-18(25)10-11-30-6)9-8-15(3)23(19,5)13-24(20)16(4)12-28-22(24)27/h7,10-11,15,17,19-20H,4,8-9,12-13H2,1-3,5-6H3/b11-10-,14-7-/t15-,17-,19+,20-,23+,24-/m0/s1 [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate 432.2 102164089 BXGC0026153 lubimin C15H24O2 CEVNHRPKRNTGKO-ZSAUSMIDSA-N O=C[C@H]1C[C@@H](O)C[C@H]([C@]21CC[C@H](C2)C(=C)C)C InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1 (3R,5S,6R,8S,10S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde 236.18 442383 CHEMBL2270658 BXGC0026154 3,3',4-tri-O-methylflavellagic acid C17H12O9 BLICLJSLKJVPKA-UHFFFAOYSA-N COc1c(OC)c(O)c2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC InChI=1S/C17H12O9/c1-22-11-6(18)4-5-7-8-9(17(21)26-12(7)11)10(19)14(23-2)15(24-3)13(8)25-16(5)20/h4,18-19H,1-3H3 360.05 14412544 CHEMBL509184 BXGC0026155 1-Butyrylphloroglucinol-Beta-D-Glucopyranoside C16H22O9 WVNHYQZOJMNKPX-YMILTQATSA-N CCCC(=O)c1c(cc(cc1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O9/c1-2-3-8(19)12-9(20)4-7(18)5-10(12)24-16-15(23)14(22)13(21)11(6-17)25-16/h4-5,11,13-18,20-23H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-1-one 358.13 51357548 CHEMBL2152488 BXGC0026156 Reptantrin C34H30O10 DPBXUMRHNZGPCT-UHFFFAOYSA-N COc1c(O)c(c2c(c1OC)c1ccc(cc1c(c2)OC)O)c1c(O)c(OC)c(c2c1cc(OC)c1c2ccc(c1)O)OC InChI=1S/C34H30O10/c1-39-23-13-21-25(17-9-7-15(35)11-19(17)23)31(41-3)33(43-5)29(37)27(21)28-22-14-24(40-2)20-12-16(36)8-10-18(20)26(22)32(42-4)34(44-6)30(28)38/h7-14,35-38H,1-6H3 1-(2,7-dihydroxy-3,4,9-trimethoxyphenanthren-1-yl)-3,4,9-trimethoxyphenanthrene-2,7-diol 598.18 100989756 BXGC0026157 Gluco-Obtusifolin C22H22O10 JMDQOFZFOJHOMU-UJPYTVAASA-N OC[C@H]1O[C@@H](Oc2c(C)cc3c(c2OC)C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1 8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 446.12 442761 50133129 CHEMBL517625 BXGC0026158 n.a C15H20O3 IXMDYOSMFGVWJY-JPRMETQZSA-N CC1=C2C[C@]3(C)[C@@H](C)CCC(=O)[C@@H]3C[C@H]2OC1=O InChI=1S/C15H20O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h8,11,13H,4-7H2,1-3H3/t8-,11-,13+,15+/m0/s1 248.14 BXGC0026159 nervonic acid C24H46O2 GWHCXVQVJPWHRF-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9- (Z)-tetracos-15-enoic acid 366.35 5281120 NER CHEMBL1173379 BXGC0026160 n.a C17H25Cl6N3OS YHEHHHIOCICHNO-FDYHWXHSSA-N O=C(N([C@H](C[C@H](C(Cl)(Cl)Cl)C)CN[C@@H](c1nccs1)C)C)C[C@H](C(Cl)(Cl)Cl)C InChI=1S/C17H25Cl6N3OS/c1-10(16(18,19)20)7-13(9-25-12(3)15-24-5-6-28-15)26(4)14(27)8-11(2)17(21,22)23/h5-6,10-13,25H,7-9H2,1-4H3/t10-,11-,12-,13-/m1/s1 528.98 BXGC0026161 Venenatine C22H28N2O4 MTJHSYDEEYNWIV-PNKZEQOLSA-N COc1cccc2c1c1CCN3[C@@H](c1[nH]2)C[C@H]1[C@@H](C3)CC[C@H]([C@H]1OC(=O)C)O InChI=1S/C22H28N2O4/c1-12(25)28-22-15-10-17-21-14(20-16(23-21)4-3-5-19(20)27-2)8-9-24(17)11-13(15)6-7-18(22)26/h3-5,13,15,17-18,22-23,26H,6-11H2,1-2H3/t13-,15+,17-,18-,22+/m1/s1 [(1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl] acetate 384.2 5315176 BXGC0026162 n.a C54H80O19 RCXBEKAKPNDGDI-CVNGJWRWSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C54H80O19/c1-27-45(58)37(63-8)24-43(65-27)71-47-29(3)67-42(23-36(47)57)73-48-30(4)68-44(25-38(48)64-9)72-46-28(2)66-41(22-35(46)56)69-34-16-17-50(6)33(21-34)15-18-53(61)39(50)26-40(70-49(59)32-13-11-10-12-14-32)51(7)52(60,31(5)55)19-20-54(51,53)6 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methylox 1032.53 101841591 BXGC0026163 Oxyacanthine C37H40N2O6 HGNHIFJNOKGSKI-URLMMPGGSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1OC)OC)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 608.29 5320345 BXGC0026164 n.a C23H30O11 TWCMVXMQHSVIOJ-QPJGVDTHSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)[C@@H](O)C=C2C InChI=1S/C23H30O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10-18,25-28H,6-7H2,1-4H3/t10-,11-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1 482.18 BXGC0026165 Odoroside H C30H46O8 VPUNMTHWNSJUOG-HYDVPRFCSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21+,22-,24+,25-,26+,27+,28+,29-,30+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 205840 CHEMBL504196 BXGC0026166 n.a C21H22O6 WDYQMCNGMVWGAA-XCFSQICESA-N OC/C(=C/Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)C)O)O)/C InChI=1S/C21H22O6/c1-11(10-22)3-5-14-16(24)8-17(25)20-18(26)9-19(27-21(14)20)13-4-6-15(23)12(2)7-13/h3-4,6-8,19,22-25H,5,9-10H2,1-2H3/b11-3+/t19-/m0/s1 370.14 BXGC0026167 chebuloside II C36H58O11 DZVIFFMYEULLBY-ZBNHRINCSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)C[C@@H](O)[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(2)9-11-36(30(45)47-29-26(43)25(42)24(41)22(16-37)46-29)12-10-34(5)18(19(36)13-31)7-8-23-32(3)14-21(40)28(44)33(4,17-38)27(32)20(39)15-35(23,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20+,21+,22+,23+,24+,25-,26+,27+,28-,29-,32+,33-,34+ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 44567150 CHEMBL391767 BXGC0026168 [(1R,3R)-1-(3-Methoxy-4-hydroxyphenethyl)-3-hydroxy-5-(4-hydroxyphenyl)pentyl]beta-D-glucopyranoside C26H36O10 XCZCCUNORLFCBF-DJAAXWDZSA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H36O10/c1-34-21-12-16(6-11-20(21)30)5-10-19(13-18(29)9-4-15-2-7-17(28)8-3-15)35-26-25(33)24(32)23(31)22(14-27)36-26/h2-3,6-8,11-12,18-19,22-33H,4-5,9-10,13-14H2,1H3/t18-,19-,22-,23-,24+,25-,26-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 508.23 10973237 CHEMBL540446 BXGC0026169 domesticine C19H19NO4 ZMNSHBTYBQNBPV-ZDUSSCGKSA-N COc1cc2CCN([C@@H]3c2c(c1O)c1cc2OCOc2cc1C3)C InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 325.13 164611 CHEMBL1808240 BXGC0026170 n.a C30H44O10 ZPPOLNNGEVBQFA-CVVUTLENSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@H]([C@@H]3C(=O)C)O)C)C(C2=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H44O10/c1-13(32)21-16(33)10-28(4)19-8-7-14-15(30(19,6)20(34)11-29(21,28)5)9-17(25(38)27(14,2)3)39-26-24(37)23(36)22(35)18(12-31)40-26/h7,15-19,21-24,26,31,33,35-37H,8-12H2,1-6H3/t15-,16-,17+,18-,19+,21+,22-,23+,24-,26-,28+,29-,30+/m1/s1 (2S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione 564.29 44139738 CHEMBL538690 BXGC0026171 longipinene C15H24 HICYDYJTCDBHMZ-XFMPKHEZSA-N CC1=CC[C@H]2[C@H]3[C@@H]1[C@@]2(C)CCCC3(C)C InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15-/m0/s1 204.19 91753627 BXGC0026172 n.a C48H74O20 GZPAIOJUUWWJCN-IAQBOCKBSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C InChI=1S/C48H74O20/c1-21-42(66-36-15-31(56-7)43(22(2)61-36)67-37-16-32(57-8)44(23(3)62-37)68-46-41(53)40(52)39(51)33(18-49)65-46)30(55-6)14-35(60-21)63-29-13-25-10-11-26-27(47(25,4)17-28(29)50)12-9-24-19-58-48(5)38(24)34(20-59-48)64-45(26)54/h10,19,21-23, 970.48 11158941 BXGC0026173 3beta,16alpha-Dihydroxy-D:A-friedoolean-27-oic acid 27,16-lactone C30H48O3 ZDHGOUIDUSZOET-KGAKYABASA-N O[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]23[C@]1(C)C[C@@H](OC2=O)[C@@]1([C@H]3CC(C)(C)CC1)C InChI=1S/C30H48O3/c1-18-19(31)8-9-20-26(18,4)11-10-21-27(20,5)14-15-30-22-16-25(2,3)12-13-28(22,6)23(33-24(30)32)17-29(21,30)7/h18-23,31H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29+,30-/m0/s1 456.36 11070498 BXGC0026174 Senburiside III C47H52O23 QYVHVDVEGZMKQW-VJUPZRNUSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@@H](C3)OC(=O)c2cccc(c2)OC(=O)c2cccc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C47H52O23/c1-20-28(66-44(60)23-7-4-8-24(14-23)64-43(59)22-6-5-9-25(15-22)65-46-40(56)38(54)36(52)31(17-48)67-46)16-26-27(42(57)58)19-63-45(34(20)26)70-47-41(39(55)37(53)32(18-49)68-47)69-33(50)11-10-21-12-29(61-2)35(51)30(13-21)62-3/h4-15,19-20,2 (1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-methyl-6-[3-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxybenzoyl]oxy-1,4a,5,6, 984.29 11389043 BXGC0026175 n.a C27H44O3 IQDKIMJGXXRZGR-ZKAZKMTLSA-N OC[C@@H](CCC1=C(C)[C@@H]2C(O1)C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC[C@H]1[C@]2(C)CC[C@H](C1)O)C InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18-,19-,20-,21+,22+,24?,25-,26+,27+/m1/s1 416.33 BXGC0026176 n.a C17H24O10 IFQDEJFBZLWXHW-RYWXSTSXSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1[C@H](OC)COC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c1-3-7-11-8(15(22)24-6-10(11)23-2)5-25-16(7)27-17-14(21)13(20)12(19)9(4-18)26-17/h3,5,7,9-14,16-21H,1,4,6H2,2H3/t7-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 388.14 BXGC0026177 (24r)-5alpha-stigmast-7-en-22-yn-3beta-ol C29H46O CERBNCOOEAIBFQ-XCFYOIDPSA-N CC[C@H](C(C)C)C#C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7,10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 410.35 129836519 BXGC0026178 n.a C42H66O16 ZMXKPCHQLHYTHY-BKHAJHIASA-N OC[C@@H]1O[C@H](O[C@H]2CO[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2[C@@H](O)C[C@@]3([C@@H]([C@@]2(C)CO)CC[C@]2([C@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O)C)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,2 826.44 BXGC0026179 n.a C17H22O2 STNWZOBISHHDCD-QXSWTLKVSA-N CCCCCCC/C=C\[C@@H](C#CC#CC(=O)C=C)O InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,17,19H,2-3,5-9H2,1H3/b14-10-/t17-/m0/s1 258.16 BXGC0026180 Glucotricin C23H24O12 JGXFMIJHKASCIZ-NODAHLOSSA-N OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23?/m1/s1 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 13984470 BXGC0026181 catalpol C15H22O10 LHDWRKICQLTVDL-CLLMHHLUSA-N OC[C@H]1OC(O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14?,15-/m1/s1 (3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 362.12 24721256 BXGC0026182 Lythrancine I C27H35NO5 NHAMBFHTELHJSW-UHFFFAOYSA-N COc1ccc2cc1c1cc(CCC(CC3N4C2CC(O)C(C4CCC3)O)O)ccc1OC InChI=1S/C27H35NO5/c1-32-25-10-7-16-6-9-19(29)14-18-4-3-5-22-27(31)24(30)15-23(28(18)22)17-8-11-26(33-2)21(13-17)20(25)12-16/h7-8,10-13,18-19,22-24,27,29-31H,3-6,9,14-15H2,1-2H3 453.25 5319141 BXGC0026183 Sentulic Acid C30H46O4 VUWARXIOXCJWQT-IMQJRXMUSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@]2(CC[C@@]2([C@H]1CC(C)(C)CC2)C)C(=O)O)C)C(=C)C InChI=1S/C30H46O4/c1-19(2)20-10-13-29(7)23(28(20,6)12-11-24(31)32)9-8-21-22-18-26(3,4)14-15-27(22,5)16-17-30(21,29)25(33)34/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,27+,28-,29+,30+/m0/s1 (1S,2S,4aR,4bR,6aR,10aR,12aR)-1-(2-carboxyethyl)-1,4a,6a,9,9-pentamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-4b-carboxylic acid 470.34 70683988 CHEMBL2041872 BXGC0026184 Platycoside J C52H84O23 UUYAIVZLYBYAJU-ZSXZYWSFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@ InChI=1S/C52H84O23/c1-21-39(72-42-36(64)31(59)25(56)18-68-42)35(63)38(66)43(70-21)73-40-32(60)26(57)19-69-45(40)75-46(67)52-13-12-47(2,3)14-23(52)22-8-9-29-48(4)15-24(55)41(74-44-37(65)34(62)33(61)27(17-53)71-44)49(5,20-54)28(48)10-11-50(29,6)51(22,7)16-3 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R 1076.54 11528185 BXGC0026185 Aphylline C15H24N2O YQMWQSMYVPLYDI-DGAVXFQQSA-N O=C1[C@@H]2C[C@H]([C@@H]3N1CCCC3)CN1[C@H]2CCCC1 InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13+,14-/m0/s1 248.19 21769904 BXGC0026186 Vindolinine. 19-epimer, N-oxide C21H24N2O3 JOAAIYRFWUHKSF-IVTYPWQJSA-N COC(=O)[C@H]1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3N(=O)(CC5)CC=C2)cccc1)C InChI=1S/C21H24N2O3/c1-13-19-8-5-10-23(25)11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)26-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15-,18+,19+,20-,21-,23?/m1/s1 352.18 78358538 BXGC0026187 n.a C30H48O MQILTVJSXIHHGW-RBXQBWMISA-N O=C1CC2=C3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)C)C InChI=1S/C30H48O/c1-25(2)14-15-27(5)16-17-29(7)20(21(27)19-25)18-22(31)24-28(6)12-9-11-26(3,4)23(28)10-13-30(24,29)8/h23-24H,9-19H2,1-8H3/t23-,24+,27+,28-,29+,30+/m0/s1 424.37 BXGC0026188 n.a C6H11NO3S JYMHODZXTIGVPA-PIICZHFCSA-N C[C@H]1C[S@@](=O)C[C@H](N1)C(=O)O InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-,11+/m0/s1 177.05 BXGC0026189 Niazimicin C16H23NO6S JOSHUAQJVMGTGS-NBUQLFNLSA-N CCOC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)S InChI=1S/C16H23NO6S/c1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24)/t9-,12-,13+,14+,15-/m0/s1 O-ethyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate 357.12 10247749 BXGC0026190 3'-Senecioyl khellactone C19H20O6 CLVZIESVQOWZKS-UHFFFAOYSA-N CC(=CC(=O)OC1C(O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C InChI=1S/C19H20O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-9,16,18,22H,1-4H3 (10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbut-2-enoate 344.13 511784 BXGC0026191 Sid506300 C28H24N2O2 DOOBXUMQHNVKJS-UHFFFAOYSA-N COc1cc(cc2c1[nH]c1c2cccc1)Cc1c(C)cc(c2c1c1ccccc1[nH]2)OC InChI=1S/C28H24N2O2/c1-16-12-24(31-2)28-26(19-9-5-7-11-23(19)30-28)20(16)13-17-14-21-18-8-4-6-10-22(18)29-27(21)25(15-17)32-3/h4-12,14-15,29-30H,13H2,1-3H3 1-methoxy-4-[(1-methoxy-9H-carbazol-3-yl)methyl]-3-methyl-9H-carbazole 420.18 375159 CHEMBL524067 BXGC0026192 n.a C34H40O18 UVNINYULIZFPEM-CRARGSHASA-N COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(c(c3)OC)O)O)COC(=O)C)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C34H40O18/c1-17(36)47-15-25-29(42)32(50-27(40)11-7-19-5-9-21(38)23(13-19)46-3)34(16-35,51-25)52-33-31(44)30(43)28(41)24(49-33)14-48-26(39)10-6-18-4-8-20(37)22(12-18)45-2/h4-13,24-25,28-33,35,37-38,41-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25+,28+,29 736.22 BXGC0026193 n.a C19H26O8 JSTXDUPGNXVYPZ-DPJSVSISSA-N OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@]([C@H](C2)O)(O)CO InChI=1S/C19H26O8/c1-8-4-12(26-17(23)9(2)6-20)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-21/h10-16,20-22,25H,1-2,4-7H2,3H3/t10-,11-,12-,13-,14+,15-,16-,19+/m0/s1 382.16 BXGC0026194 Rehmapicroside C16H26O8 ITYUWPGZACWPPQ-RXWKWQLRSA-N OC[C@H]1O[C@@H](OC2CCC(C(=C2C)C(=O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O8/c1-7-8(4-5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8?,9-,11-,12+,13-,15-/m1/s1 2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid 346.16 5320914 BXGC0026195 n.a C21H30O3 YJIFAJKCEIRDDQ-YKFDYTLQSA-N CO[C@H]1OC(=O)C=C1/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C21H30O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(22)24-19(15)23-5/h8-9,13,16-17,19H,1,6-7,10-12H2,2-5H3/b9-8+/t16-,17-,19-,21+/m0/s1 330.22 BXGC0026196 n.a C52H76O12 ZYYNEJWFGGVJQZ-WVVFHAMESA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\[C@@H](C(O)(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)\C)\C InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-1 892.53 BXGC0026197 n.a C31H46O23 GEVJBPLGXTYKEL-LQCUJXLSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)OC(=O)c2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C31H46O23/c32-5-11-15(37)19(41)23(45)28(47-11)51-24-20(42)16(38)12(6-33)48-29(24)52-25-21(43)17(39)13(7-34)49-30(25)53-26-22(44)18(40)14(8-35)50-31(26)54-27(46)9-3-1-2-4-10(9)36/h1-4,11-26,28-45H,5-8H2/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+ 786.24 BXGC0026198 6-tridecylresorcylic acid C20H32O4 SGSYRRSNJWAOJZ-UHFFFAOYSA-N CCCCCCCCCCCCCc1cc(O)cc(c1C(=O)O)O InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(21)15-18(22)19(16)20(23)24/h14-15,21-22H,2-13H2,1H3,(H,23,24) 2,4-dihydroxy-6-tridecylbenzoic acid 336.23 162958 BXGC0026199 Ginkgolide C C20H24O11 AMOGMTLMADGEOQ-WYRVYBOWSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2O)[C@H](OC3=O)[C@@H](C(C24[C@H](O1)OC(=O)C2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7?,8?,9?,10-,11+,15+,17?,18?,19-,20-/m1/s1 440.13 6325205 BXGC0026200 Cyanidin 3-O-sophoroside C27H30O16 SXYMMDGPXYVCER-WGNLCONDSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 612.17 11169452 BXGC0026201 n.a C15H18O2 RXFYVUSLXOCLFO-SCDSUCTJSA-N C[C@H]1C(=O)O[C@@H]2[C@H]1CCC(=C1C2=C(C)C=C1)C InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,10,12,14H,4,7H2,1-3H3/t10-,12+,14-/m1/s1 230.13 BXGC0026202 Asperphenamate C32H30N2O4 CVULDJMCSSACEO-UHFFFAOYSA-N O=C(C(N=C(c1ccccc1)O)Cc1ccccc1)OCC(N=C(c1ccccc1)O)Cc1ccccc1 InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36) (2-benzamido-3-phenylpropyl) 2-benzamido-3-phenylpropanoate 506.22 328238 CHEMBL1979730 BXGC0026203 n.a C17H20O VNZGFKQARLEAQK-YJWTVKCOSA-N C=CCCCC/C=C/C=C/C#CC#C/C=C/CO InChI=1S/C17H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2,7-10,15-16,18H,1,3-6,17H2/b8-7+,10-9+,16-15+ (2E,8E,10E)-heptadeca-2,8,10,16-tetraen-4,6-diyn-1-ol 240.15 BXGC0026204 Cholesta-8,24-diene-3beta,5alpha,6alpha-triol C27H44O3 NWTTZHBMXCCOSW-YACPQFPNSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@@H](O)CC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h7,18-19,21-22,24,28-30H,6,8-16H2,1-5H3/t18-,19+,21-,22+,24+,25-,26-,27+/m1/s1 (3S,5R,6S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol 416.33 11582441 BXGC0026205 DEOXAPHOMIN C29H37NO4 GPCJCBIEJCXNKC-TYHYBEHESA-N C[C@@H]1CCC[C@@H](O)/C=C/C(=O)[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1)C InChI=1S/C29H37NO4/c1-18-9-7-13-22(31)15-16-25(32)29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 463.27 76333666 CHEMBL2253152 BXGC0026206 7-O-Acetylsecopenicillide C C22H24O7 BSFKPIFPKWVNTR-UHFFFAOYSA-N CC(=O)OCc1cc(C)cc(c1Oc1ccc(c(c1C(=O)O)O)CC=C(C)C)O InChI=1S/C22H24O7/c1-12(2)5-6-15-7-8-18(19(20(15)25)22(26)27)29-21-16(11-28-14(4)23)9-13(3)10-17(21)24/h5,7-10,24-25H,6,11H2,1-4H3,(H,26,27) 6-[2-(acetyloxymethyl)-6-hydroxy-4-methylphenoxy]-2-hydroxy-3-(3-methylbut-2-enyl)benzoic acid 400.15 71460590 CHEMBL2164946 BXGC0026207 n.a C30H50O4 CDDWAYFUFNQLRZ-ORFYWTAKSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@@H]1CC[C@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC([C@H]([C@H]1O)O)(C)C)C)C)C InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21-,22-,23-,24+,26+,27-,28-,29+,30-/m0/s1 474.37 BXGC0026208 n.a C25H40O6 PHPMYGWKQZJPMD-WMZMENGWSA-N COC(=O)[C@@]1(C)[C@@H](CC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@H](CCOC(=O)C)C)C)OC(=O)C InChI=1S/C25H40O6/c1-16(13-15-30-18(3)26)8-10-20-17(2)9-11-21-24(20,5)14-12-22(31-19(4)27)25(21,6)23(28)29-7/h16,20-22H,2,8-15H2,1,3-7H3/t16-,20-,21+,22+,24+,25+/m0/s1 436.28 BXGC0026209 n.a C21H30O5 HZXIWBLGRBHNQF-HWZCDQJBSA-N CO[C@@H]1O[C@@H]2C[C@H]3[C@@]1([C@@H](O)CCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](CC1)C(=C)C3=O InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,18+,20+,21-/m0/s1 362.21 BXGC0026210 Olibergin A C17H14O7 GQGAUUMVOCWEFW-UHFFFAOYSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)cc(c2)O)OC InChI=1S/C17H14O7/c1-22-13-6-11(19)14(23-2)5-9(13)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)chromen-4-one 330.07 5324507 CHEMBL250269 BXGC0026211 n.a C10H13N5 BEPGTHDUUROBHM-UHFFFAOYSA-N CC(=CCn1cnc(c2c1ncn2)N)C InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3 3-(3-methylbut-2-enyl)purin-6-amine 203.12 DB08074 L21 32651 BXGC0026212 isorhamnetin 3-O-(6"-O-feruloyl)-glucoside C32H30O15 ZMFSDFSWZVXOBB-OPULMQKPSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C32H30O15/c1-42-20-9-14(3-6-17(20)34)4-8-24(37)44-13-23-26(38)28(40)29(41)32(46-23)47-31-27(39)25-19(36)11-16(33)12-22(25)45-30(31)15-5-7-18(35)21(10-15)43-2/h3-12,23,26,28-29,32-36,38,40-41H,13H2,1-2H3/b8-4+/t23-,26-,28+,29-,32+/m1/s1 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 654.16 90657785 BXGC0026213 (4R)-23-Hydroxy-3beta-[2-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyloxy]olean-12-en-28-oic acid 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C53H86O23 MNTMKESYFRNNRE-URDASZRZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1 InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-45-41(67)38(64)35(61)28(73-45)21-70-43-39(65)36(62)33(59)26(18-54)71-43)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-56)29(49)9-12-52(30,51)6)74-46-42(32(58)25(57)20-69-46)75-44-40(66)37(63)34(60)27(1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1090.56 101623723 BXGC0026214 8-Methylheptadecane C18H38 AFKUSTCGONJZHE-UHFFFAOYSA-N CCCCCCCCCC(CCCCCCC)C InChI=1S/C18H38/c1-4-6-8-10-11-13-15-17-18(3)16-14-12-9-7-5-2/h18H,4-17H2,1-3H3 8-methylheptadecane 254.3 292723 BXGC0026215 giraldine G C40H57N3O11 PMEBDXHVOQIYRW-FVIOYSSWSA-N CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[C@@H]([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC(=O)C(C)C)OC)N(C3)CC)OC)COC(=O)c1ccccc1N=C([C@H](CC(=N)O)C)O InChI=1S/C40H57N3O11/c1-8-43-18-37(19-53-35(47)22-11-9-10-12-25(22)42-33(45)21(4)15-28(41)44)14-13-27(51-6)39-24-16-23-26(50-5)17-38(48,29(24)30(23)54-34(46)20(2)3)40(49,36(39)43)32(52-7)31(37)39/h9-12,20-21,23-24,26-27,29-32,36,48-49H,8,13-19H2,1-7H3,(H2 755.4 101341140 BXGC0026216 n.a C44H68O14 QCKCJABEPSOSMR-IHNBVTOOSA-N CC[C@@H]([C@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@]1(O2)CCC(=C)CO1)C)O)C InChI=1S/C44H68O14/c1-8-21(3)33(46)39(51)55-30-19-52-41(38(35(30)48)57-40-37(50)36(49)34(47)23(5)54-40)56-31-16-25(45)15-24-9-10-26-27(43(24,31)7)12-13-42(6)28(26)17-29-32(42)22(4)44(58-29)14-11-20(2)18-53-44/h9,21-23,25-38,40-41,45-50H,2,8,10-19H2,1,3-7H 820.46 BXGC0026217 Solamargine C45H73NO15 VTYQXQQQKWLGBA-JZBNEVFSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-41-37(54)35(52)38(29(18-47)58-41)59-42-39(34(51)32(49)22(4)56-42)60-40-36(53)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H 867.5 24721124 BXGC0026218 Isolinderoxide C15H18O2 HMRQYESDBHCVBM-UXUKBGGZSA-N COCc1coc2c1CC1=C(C)C3C([C@@H]1C2)C3 InChI=1S/C15H18O2/c1-8-10-3-12-9(6-16-2)7-17-15(12)5-14(10)13-4-11(8)13/h7,11,13-14H,3-6H2,1-2H3/t11?,13?,14-/m1/s1 230.13 5318588 BXGC0026219 Tetrahydroalstonine C21H24N2O3 GRTOGORTSDXSFK-DLLGKBFGSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 352.18 72340 50407156 CHEMBL498734 BXGC0026220 n.a C39H54O7 DDZIRZOOWFHUHL-QWBBESJSSA-N O=C(O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)/C=C/c1ccc(cc1)O InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(32(42)34(2,3)28(35)17-18-37(29,36)6)46-30(41)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40,42,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28+,29-,31- 634.39 BXGC0026221 Resveratrol 4'-O-beta-D-(2''-O-galloyl)-glucopyranoside C27H26O12 MKFHDMUYMGGIRI-XMPPFBFMSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H26O12/c28-12-21-23(34)24(35)25(39-26(36)15-9-19(31)22(33)20(32)10-15)27(38-21)37-18-5-3-13(4-6-18)1-2-14-7-16(29)11-17(30)8-14/h1-11,21,23-25,27-35H,12H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1 [(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 542.14 10325054 BXGC0026222 .alpha.-Springene C20H32 KFHRKQVLZRJWNB-OBHWEXPVSA-N C=C/C(=C/C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C InChI=1S/C20H32/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11-12,14-15H,1,8-10,13,16H2,2-6H3/b18-12+,19-15+,20-14+ (3E,6E,10E)-3,7,11,15-tetramethylhexadeca-1,3,6,10,14-pentaene 272.25 5365883 BXGC0026223 n.a C23H23N5O4 CXGRXOLKKUWCFJ-UHFFFAOYSA-N COc1ccc(cc1)Cc1[nH]c(nc1Cc1ccc(cc1)OC)N=C1N=C(N(C1=O)C)O InChI=1S/C23H23N5O4/c1-28-21(29)20(27-23(28)30)26-22-24-18(12-14-4-8-16(31-2)9-5-14)19(25-22)13-15-6-10-17(32-3)11-7-15/h4-11H,12-13H2,1-3H3,(H2,24,25,26,27,30) 5-[[4,5-bis[(4-methoxyphenyl)methyl]-1H-imidazol-2-yl]amino]-3-methylimidazole-2,4-dione 433.18 BXGC0026224 n.a C14H16O5 VXRIEWIAVSRHJN-ZCFIWIBFSA-N C[C@H]1OC(=O)c2c1c(O)c(c1c2CCC(O1)(C)C)O InChI=1S/C14H16O5/c1-6-8-9(13(17)18-6)7-4-5-14(2,3)19-12(7)11(16)10(8)15/h6,15-16H,4-5H2,1-3H3/t6-/m1/s1 264.1 BXGC0026225 n.a C18H31N3O3 LAEWGEHSKCMNRG-IKGGRYGDSA-N O=CN1CCCN2[C@H](C=CC[C@H]2[C@H](CC)O)CC(=NCCCC1)O InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,7,14-17,23H,2-4,6,8-13H2,1H3,(H,19,24)/t15-,16+,17+/m1/s1 337.24 BXGC0026226 n.a C42H46O14 BWQWHYFCGVAVFT-RRXUPAOESA-N COc1ccc(c(c1)OC)[C@H]1[C@H](OC(=O)C)[C@@H](Oc2c1c1O[C@@H]([C@H](Cc1c(c2)OC)OC(=O)C)c1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC InChI=1S/C42H46O14/c1-21(43)53-35-19-27-30(48-6)20-32-37(40(27)56-38(35)23-11-14-28(46-4)31(15-23)49-7)36(26-13-12-25(45-3)18-29(26)47-5)42(54-22(2)44)39(55-32)24-16-33(50-8)41(52-10)34(17-24)51-9/h11-18,20,35-36,38-39,42H,19H2,1-10H3/t35-,36+,38+,39-,42- 774.29 BXGC0026227 (24z)-stigmasta-5,24(28)-diene-3beta,7beta-diol C29H48O2 PCCQJCRNEPTFRN-AEDHZIIISA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h7,17-19,22-27,30-31H,8-16H2,1-6H3/b20-7-/t19-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1 (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 428.37 23659789 BXGC0026228 n.a C30H52O8 QLFRXAKUUDRERJ-KCQRCGAOSA-N OOC(/C=C\C[C@@]([C@H]1CC[C@@](O1)(C)[C@H]1CC[C@@H](O1)[C@]1(C)CC[C@@H](O1)[C@](C/C=C\C(O)(C)C)(O)C)(O)C)(C)C InChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9-,16-10-/t21-,22-,23-,24-,27+,28+,29+,30+/m1/s1 540.37 BXGC0026229 Ideanin C21H20O11.ClH YTMNONATNXDQJF-DJBUQWCWSA-N OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)[O-])O)O)C([C@H]([C@H]1O)O)O.Cl InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16?,17-,18-,19?,21+;/m0./s1 (2S,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride 449.11 46783719 BXGC0026230 n.a C15H24O10 XUWSHXDEJOOIND-OQCVFAGDSA-N OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@]3(C2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12-,13+,14+,15-/m1/s1 (1S,4aS,5R,7S)-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol 364.14 BXGC0026231 Dehydroazukisaponin V C48H76O18 CROUPKILZUPLQA-QTFFJHKXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4 940.5 16752255 BXGC0026232 2-Hexylthiophene C10H16S QZVHYFUVMQIGGM-UHFFFAOYSA-N CCCCCCc1cccs1 InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3 2-hexylthiophene 168.1 87793 BXGC0026233 homopterocarpin C17H16O4 VPGIGLKLCFOWDN-UHFFFAOYSA-N COc1ccc2c(c1)OCC1C2Oc2c1ccc(c2)OC InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3 3,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene 284.1 454892 CHEMBL277682 BXGC0026234 Methyl 16alpha,17-dihydroxy-ent-kauran-19-oate C21H34O4 CZYWWRRSTIZTFL-SJIZYOMUSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@@](C3)(O)CO)C InChI=1S/C21H34O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15+,16+,18-,19-,20+,21+/m1/s1 350.25 46233487 CHEMBL598159 BXGC0026235 Browniine C25H41NO7 MODXUQZMEBLSJD-DIZROUMASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1 467.29 92854545 BXGC0026236 Norephedrine C9H13NO DLNKOYKMWOXYQA-DIQCGLEQSA-N OC([14c]1[14cH][14cH][14cH][14cH][14cH]1)[C@@H](N)C InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9?/m0/s1/i2+2,3+2,4+2,5+2,6+2,8+2 (2S)-2-amino-1-phenylpropan-1-ol 151.1 10080695 BXGC0026237 2,3,5,4'-Tetrahydroxystilbene-2-O-(6''-O-acetyl)-beta-D-glucopyranoside C22H24O10 NDTPPCMMWLHFIY-GJSUQYHZSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(O)cc(cc2/C=C/c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O10/c1-11(23)30-10-17-18(27)19(28)20(29)22(31-17)32-21-13(8-15(25)9-16(21)26)5-2-12-3-6-14(24)7-4-12/h2-9,17-20,22,24-29H,10H2,1H3/b5-2+/t17-,18-,19+,20-,22+/m1/s1 [(2R,3S,4S,5R,6S)-6-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 448.14 11968988 BXGC0026238 chloroacetamide C2H4ClNO VXIVSQZSERGHQP-UHFFFAOYSA-N OC(=N)CCl InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5) 2-chloroacetamide 93 6580 CHEMBL346368 BXGC0026239 RA-XVI C47H58N6O16 WQXPDCSSMUFLBC-WUWYLGKPSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=NC(C3OC(=O)C)C(=NC(C)C(=NC(C)C(=O)N(C(C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)OC)C)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H58N6O16/c1-22-41(59)49-23(2)45(63)52(5)31(18-26-8-13-29(65-7)14-9-26)42(60)50-24(3)46(64)53(6)32-19-27-10-15-30(16-11-27)67-34-20-28(40(66-25(4)55)36(44(62)48-22)51-43(32)61)12-17-33(34)68-47-39(58)38(57)37(56)35(21-54)69-47/h8-17,20,22-24,31 962.39 5320896 BXGC0026240 Cherimolacyclopeptide E C33H42N6O7 AXEBEJWQIWQEHF-FWEHEUNISA-N CC(C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C([C@@H](N=C(CN=C1O)O)Cc1ccccc1)O)Cc1ccc(cc1)O)C InChI=1S/C33H42N6O7/c1-20(2)15-24-30(43)34-18-28(41)37-25(16-21-7-4-3-5-8-21)31(44)38-26(17-22-10-12-23(40)13-11-22)33(46)39-14-6-9-27(39)32(45)35-19-29(42)36-24/h3-5,7-8,10-13,20,24-27,40H,6,9,14-19H2,1-2H3,(H,34,43)(H,35,45)(H,36,42)(H,37,41)(H,38,44)/t (3S,6S,12S,18S)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone 634.31 71608845 BXGC0026241 Baimuxinfuranic acid C15H24O3 FBCQEKXQPBVBAL-FIXIBIHLSA-N OC(=O)[C@H]1CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C InChI=1S/C15H24O3/c1-13(2)10-6-8-14(3)7-4-5-11(12(16)17)15(14,9-10)18-13/h10-11H,4-9H2,1-3H3,(H,16,17)/t10-,11-,14+,15+/m1/s1 252.17 11118558 BXGC0026242 Isopropyl sinapate C14H18O5 VWPAUIHDJJSZAQ-AATRIKPKSA-N COc1cc(/C=C/C(=O)OC(C)C)cc(c1O)OC InChI=1S/C14H18O5/c1-9(2)19-13(15)6-5-10-7-11(17-3)14(16)12(8-10)18-4/h5-9,16H,1-4H3/b6-5+ propan-2-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 266.12 11021820 BXGC0026243 Dahuribirin B C34H34O13 WTXFYLVSVHJEKX-RDIOQJBUSA-N COc1c2C=C[C@]3(Oc2c(c2c1cco2)OC[C@H](C(O)(C)C)O)O[C@@H](C(O3)(C)C)COc1c2occc2c(c2c1oc(=O)cc2)OC InChI=1S/C34H34O13/c1-32(2,37)21(35)15-42-31-27-20(11-14-41-27)25(39-6)18-9-12-34(46-29(18)31)45-22(33(3,4)47-34)16-43-30-26-19(10-13-40-26)24(38-5)17-7-8-23(36)44-28(17)30/h7-14,21-22,35,37H,15-16H2,1-6H3/t21-,22-,34-/m1/s1 9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one 650.2 10886819 BXGC0026244 n.a C23H22O9 QOUBFZQTKRLGGJ-PJVYJYFWSA-N COC(=O)/C(=C\c1ccc2c(c1)OCO2)/[C@@H](C(=O)OC)Cc1cc(OC)c2c(c1)OCO2 InChI=1S/C23H22O9/c1-26-19-9-14(10-20-21(19)32-12-31-20)7-16(23(25)28-3)15(22(24)27-2)6-13-4-5-17-18(8-13)30-11-29-17/h4-6,8-10,16H,7,11-12H2,1-3H3/b15-6-/t16-/m0/s1 442.13 BXGC0026245 n.a C20H32O4 PZEKZRHZHHZLOB-PTDZXJEYSA-N OC/C=C(/[C@H](C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)O)\C InChI=1S/C20H32O4/c1-13-6-7-17-19(3,9-5-10-20(17,4)18(23)24)15(13)12-16(22)14(2)8-11-21/h8,15-17,21-22H,1,5-7,9-12H2,2-4H3,(H,23,24)/b14-8+/t15-,16-,17+,19+,20-/m0/s1 336.23 BXGC0026246 Khrinone E C17H14O6 WDHLJEOPUWGKKG-UHFFFAOYSA-N COc1c(O)c(OC)ccc1c1coc2c(c1=O)ccc(c2)O InChI=1S/C17H14O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-8,18,20H,1-2H3 7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)chromen-4-one 314.08 6710647 CHEMBL1079959 BXGC0026247 Pectenol A C40H54O3 ILEQLDBIUDBYJN-VZBOJHQZSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)[C@@H](O)[C@H](CC1(C)C)O)\C InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,22,24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+, (1S,2R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol 582.41 16061215 BXGC0026248 Anhydrouriolide C40H52O4 ZKTIVYXHMCZVOI-FUZVIZNDSA-N C/C(=C\C=C\C=C(\C=C/1\C=C(C(=O)O1)CC[C@H]1C(=CC=CC1(C)C)C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H52O4/c1-28(16-12-17-29(2)21-23-40-38(7,8)26-33(41)27-39(40,9)44-40)14-10-11-15-30(3)24-34-25-32(36(42)43-34)19-20-35-31(4)18-13-22-37(35,5)6/h10-18,21-25,33,35,41H,19-20,26-27H2,1-9H3/b11-10+,16-12+,23-21+,28-14+,29-17+,30-15+,34-24-/t33-,35- (5Z)-5-[(2E,4E,6E,8E,10E,12E)-13-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]-3-[2-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]furan-2-one 596.39 21773681 BXGC0026249 Naramycin B C15H23NO4 YPHMISFOHDHNIV-GAIPPQHRSA-N C[C@H]1C[C@H](C)C(=O)[C@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11+,12+/m0/s1 4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione 281.16 120760 CHEMBL1078564 BXGC0026250 12-Epinapelline C22H33NO3 AZAZKLKDEOMJBJ-WMLJXHKFSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1C(C[C@H]23)[C@]12[C@H]4C[C@H]([C@H](C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13?,14-,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1 359.25 102004858 BXGC0026251 (S)-2,4-Dimethylpentanal C7H14O GPTMCJMLSOIYGU-ZETCQYMHSA-N O=C[C@H](CC(C)C)C InChI=1S/C7H14O/c1-6(2)4-7(3)5-8/h5-7H,4H2,1-3H3/t7-/m0/s1 (2S)-2,4-dimethylpentanal 114.1 60140939 BXGC0026252 N'-[3-(2-formamidophenyl)-3-oxo-propyl]-N-[4-[[2-(1H-indol-3-yl)acetyl]amino]butyl]propanediamide C27H31N5O5 GVQNUYWHIQZPHH-UHFFFAOYSA-N OC=Nc1ccccc1C(=O)CCN=C(CC(=NCCCCN=C(Cc1c[nH]c2c1cccc2)O)O)O InChI=1S/C27H31N5O5/c33-18-32-23-10-4-2-8-21(23)24(34)11-14-30-27(37)16-26(36)29-13-6-5-12-28-25(35)15-19-17-31-22-9-3-1-7-20(19)22/h1-4,7-10,17-18,31H,5-6,11-16H2,(H,28,35)(H,29,36)(H,30,37)(H,32,33) N'-[3-(2-formamidophenyl)-3-oxopropyl]-N-[4-[[2-(1H-indol-3-yl)acetyl]amino]butyl]propanediamide 505.23 10097676 BXGC0026253 n.a C26H32O9 JEVIQALUZPYYLS-QGZVFWFLSA-N COc1c(Cc2c(O)c(C[C@H](C(=C)C)O)c(c(c2O)C(=O)C(C)C)O)c(O)c(c(c1C)O)C(=O)C InChI=1S/C26H32O9/c1-10(2)17(28)9-15-22(31)14(23(32)19(24(15)33)20(29)11(3)4)8-16-25(34)18(13(6)27)21(30)12(5)26(16)35-7/h11,17,28,30-34H,1,8-9H2,2-7H3/t17-/m1/s1 488.2 BXGC0026254 n.a C27H46O HVYWMOMLDIMFJA-KPCFCYOOSA-N CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22-,23+,24-,25+,26+,27-/m1/s1 386.35 124909224 BXGC0026255 Isolongifolene C15H24 CQUAYTJDLQBXCQ-NHYWBVRUSA-N CC1(C)[C@H]2CC[C@@]3(C1=CCCC3(C)C)C2 InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1 204.19 11127402 CHEMBL3183415 BXGC0026256 Mukurozisaponin X C54H88O22 ZNCICNMLFHKBJO-KMLXFQSHSA-N OC[C@H]1O[C@@H](OC(=O)C23CCC4(C(=CCC5C4(C)CCC4C5(C)CCC(C4(C)CO)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O[C@@H]4O[C@@H](C)[C@H]([C@H]([C@H]4O)O)O)O)O)C3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C54H88O22/c1-23-32(58)36(62)40(66)44(69-23)74-42-38(64)33(59)24(2)70-46(42)73-31-12-13-50(5)29(51(31,6)22-57)11-14-53(8)30(50)10-9-25-26-19-49(3,4)15-17-54(26,18-16-52(25,53)7)48(68)76-47-43(39(65)35(61)28(21-56)72-47)75-45-41(67)37(63)34(60)27(2 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 10-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxym 1088.58 11968781 BXGC0026257 n.a C33H44O10 MATMMZLIQOKUNK-QUOFPCSNSA-N CC(=O)O[C@H]1[C@@H](C)[C@@H]2O[C@]31C[C@@H]([C@@H]([C@@H]3/C=C(\C)/[C@@H](C[C@H](C([C@@H]2O)(C)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)C InChI=1S/C33H44O10/c1-17-14-24-27(42-31(38)23-12-10-9-11-13-23)18(2)16-33(24)30(41-22(6)36)19(3)28(43-33)29(37)32(7,8)26(40-21(5)35)15-25(17)39-20(4)34/h9-14,18-19,24-30,37H,15-16H2,1-8H3/b17-14+/t18-,19-,24-,25+,26+,27-,28-,29+,30-,33+/m0/s1 600.29 24879539 CHEMBL445186 BXGC0026258 Artenimol C15H24O5 BJDCWCLMFKKGEE-FTRRWEDQSA-N O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2(C([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11?,12+,13-,14-,15-/m1/s1 284.16 179336 CHEMBL2103734 BXGC0026259 camphorquinone C10H14O2 VNQXSTWCDUXYEZ-UHFFFAOYSA-N O=C1C(=O)C2(C(C1CC2)(C)C)C InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3 4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione 166.1 25208 CHEMBL301431 BXGC0026260 (R)-2-Methylbutanoic acid hexyl ester C11H22O2 YUECNVSODFDKOQ-SNVBAGLBSA-N CCCCCCOC(=O)[C@@H](CC)C InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3/t10-/m1/s1 hexyl (2R)-2-methylbutanoate 186.16 76960408 BXGC0026261 n.a C54H92O23 CAAOMOFPVWUJTP-DOJWFHQDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H] InChI=1S/C54H92O23/c1-22(2)11-10-14-54(9,77-48-43(69)39(65)36(62)29(74-48)21-70-46-41(67)37(63)33(59)23(3)71-46)24-12-15-53(8)32(24)25(57)17-31-51(6)18-26(58)45(50(4,5)30(51)13-16-52(31,53)7)76-49-44(40(66)35(61)28(20-56)73-49)75-47-42(68)38(64)34(60)27(1 1108.6 BXGC0026262 cynarine C25H24O12 YDDUMTOHNYZQPO-CZWHYVATSA-N O=C(O[C@H]1C[C@@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3-,8-4+/t19-,20-,23+,25-/m0/s1 (1S,3S,4R,5S)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexane-1-carboxylic acid 516.13 24720973 BXGC0026263 Ophiopogonone B C18H16O5 DVZDRBCAEIJEEA-UHFFFAOYSA-N COc1ccc(cc1)Cc1coc2c(c1=O)c(O)c(c(c2)O)C InChI=1S/C18H16O5/c1-10-14(19)8-15-16(17(10)20)18(21)12(9-23-15)7-11-3-5-13(22-2)6-4-11/h3-6,8-9,19-20H,7H2,1-2H3 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6-methylchromen-4-one 312.1 14826840 BXGC0026264 Kaurene C20H32 ONVABDHFQKWOSV-XXTRBZISSA-N C=C1CC23C[C@H]1CCC3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17?,19-,20?/m1/s1 272.25 25203904 BXGC0026265 n.a C41H47NO17 NRZDJFJNSALFAL-BACAMDHGSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)c1ccccc1)[C@H]4O)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)O InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(57-36(49)25-12-9-8-10-13-25)33(55-23(4)45)40(19-52-21(2)43)34(56-24(5)46)30(54-22(3)44)32(58-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20 825.28 57401100 CHEMBL1950976 BXGC0026266 Cyanidin 3-O-(6-O-p-coumaroyl)glucoside-5-O-glucoside C36H36O18 YPXWWSJGANMFFQ-AQAMAIGXSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)C=Cc4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/ [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 758.21 443623 BXGC0026267 n.a C20H32O4 WHAGUQAWPZMLNV-PNWIFFORSA-N C/C=C(/[C@H]1O[C@]2([C@H]([C@@H]1O)[C@@]1(C)C(=O)CCC([C@@]1(CC2)O)(C)C)C)\C InChI=1S/C20H32O4/c1-7-12(2)15-14(22)16-18(5,24-15)10-11-20(23)17(3,4)9-8-13(21)19(16,20)6/h7,14-16,22-23H,8-11H2,1-6H3/b12-7+/t14-,15-,16+,18-,19-,20-/m1/s1 336.23 BXGC0026268 n.a C32H45NO10 DHJXZSFKLJCHLH-CMKIRCLISA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@@H]([C@@H]2O)OC)O)O)[C@@H](C[C@@H]1O)OC InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-,29+,30- 603.3 BXGC0026269 Burrodin C15H20O4 HSNYUOAAQCCKRP-UGKIOTTESA-N C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]2([C@H]1[C@@H](O)CC2=O)C InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1 (3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione 264.14 177140 50269679 CHEMBL509159 BXGC0026270 Polysthicol (24S) C32H54O SCZACXVTRCZQAH-MOLANHOLSA-N CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C32H54O/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25-28(5,6)27(33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h22-27,33H,2,9-20H2,1,3-8H3/t22-,23+,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1 454.42 44423569 CHEMBL225868 BXGC0026271 n.a C37H68O10 RYVPSJUBBPSMMM-QIOFZRNISA-N CCCCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@](OC1=O)(C)O)OC(=O)C)O)O)O)O)O InChI=1S/C37H68O10/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34(42)24-25-35(43)33(41)23-18-17-20-30(39)19-14-13-15-21-31(46-28(2)38)26-29-27-37(3,45)47-36(29)44/h27,30-35,39-43,45H,4-26H2,1-3H3/t30-,31-,32+,33-,34-,35+,37+/m1/s1 672.48 BXGC0026272 Jacareubin C18H14O6 UCLUVPCGXYTYEK-UHFFFAOYSA-N Oc1ccc2c(c1O)oc1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)C InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3 5,9,10-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one 326.08 5281644 CHEMBL1254294 BXGC0026273 hemistepsin C19H22O6 IPZJSGMDGJTDNK-NQLMQOPMSA-N OCC(=C)C(=O)O[C@@H]1[C@H]2C(=C)[C@H](C[C@H]2C(=C)C[C@H]2[C@H]1C(=C)C(=O)O2)O InChI=1S/C19H22O6/c1-8-5-14-16(11(4)19(23)24-14)17(25-18(22)9(2)7-20)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1 [(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate 346.14 10043230 BXGC0026274 Mukurozioside IIa C50H86O28 KSSAIOXCOCOICC-VRSWOPKYSA-N OC[C@H]1O[C@@H](OCC(CCC/C(=C/CC/C(=C/O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H InChI=1S/C50H86O28/c1-18(10-8-12-19(2)16-67-49-43(77-47-39(65)35(61)29(55)23(6)71-47)41(31(57)25(14-51)73-49)75-45-37(63)33(59)27(53)21(4)69-45)11-9-13-20(3)17-68-50-44(78-48-40(66)36(62)30(56)24(7)72-48)42(32(58)26(15-52)74-50)76-46-38(64)34(60)28(54)22( (2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethyl 1134.53 11968778 BXGC0026275 SHYOBUNONE C15H24O GWHRSRIPLDHJHR-GZBFAFLISA-N C=C[C@]1(C)CC[C@H](C(=O)[C@H]1C(=C)C)C(C)C InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12-,13+,15+/m0/s1 (2S,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one 220.18 5321293 CHEMBL1814552 BXGC0026276 n.a C21H34O4 QWSNEPMHCCCNTC-RPOPHHTNSA-N COC/C=C(/[C@@H](C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O)O)\C InChI=1S/C21H34O4/c1-14-7-8-18-20(3,10-6-11-21(18,4)19(23)24)16(14)13-17(22)15(2)9-12-25-5/h9,16-18,22H,1,6-8,10-13H2,2-5H3,(H,23,24)/b15-9+/t16-,17-,18+,20+,21+/m1/s1 350.25 BXGC0026277 Spironippol C15H24O2 LRHYWZRUDOVGNH-NBRWMIFNSA-N C[C@H]1CC=C([C@]23[C@]1(C)O[C@](C)(CC2)[C@@H](C3)O)C InChI=1S/C15H24O2/c1-10-5-6-11(2)15-8-7-13(3,12(16)9-15)17-14(10,15)4/h6,10,12,16H,5,7-9H2,1-4H3/t10-,12+,13+,14+,15-/m0/s1 236.18 23424606 BXGC0026278 8,14-epoxyergosta-4,22-diene-3,6-dione C28H40O3 DJVSRKXHTYPLOV-ZNUAOLICSA-N O=C1CC[C@]2(C(=C1)C(=O)C[C@@]13[C@@H]2CC[C@]2([C@]3(O1)CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-10-14-28-26(21,6)13-11-24-25(5)12-9-20(29)15-22(25)23(30)16-27(24,28)31-28/h7-8,15,17-19,21,24H,9-14,16H2,1-6H3/b8-7+/t18-,19+,21+,24+,25-,26+,27-,28+/m0/s1 424.3 49870999 BXGC0026279 3-Oxo-alpha-ionol glucoside C19H30O7 SZOPSAFLRCYJCX-ITEOXOHJSA-N OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13+,14-,15-,16+,17-,18-/m1/s1 (4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 370.2 9820702 50447852 CHEMBL3114752 BXGC0026280 Scopolamine C17H21NO4 STECJAGHUSJQJN-SFSMXDMGSA-N OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@H]1[C@H]2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15+,16+/m1/s1 303.15 11968014 BXGC0026281 n.a C33H38O8 UCMCNBKFGRBCRY-NKKKXMPXSA-N CC(=O)O[C@@H]1C[C@](C)(O)[C@]23[C@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)C=Cc1ccccc1)C[C@H](C2)C(O3)(C)C InChI=1S/C33H38O8/c1-21(34)38-25-20-31(4,37)33-19-24(30(2,3)41-33)18-26(39-27(35)17-16-22-12-8-6-9-13-22)32(33,5)28(25)40-29(36)23-14-10-7-11-15-23/h6-17,24-26,28,37H,18-20H2,1-5H3/t24-,25-,26+,28+,31+,32-,33+/m1/s1 562.26 BXGC0026282 helichrysoside C30H26O14 NBAZENYUDPJQIH-JUTLVVRMSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26?,27?,30+/m1/s1 [(2R,3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 610.13 44259193 BXGC0026283 Papyramine C18H23NO4 JFWCEOZJEWNPOW-GQOQCBKBSA-N CO[C@@H]1C=C[C@]23C(C1)N(CC2)C(c1c3cc(OC)c(c1)OC)O InChI=1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(16(18)8-11)17(20)12-9-14(22-2)15(23-3)10-13(12)18/h4-5,9-11,16-17,20H,6-8H2,1-3H3/t11-,16?,17?,18+/m1/s1 317.16 443727 BXGC0026284 n.a C29H38O8 ONGYSNZKOXRFQH-VXPHIYRKSA-N COC(=O)CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C InChI=1S/C29H38O8/c1-27-12-10-18(36-23(32)9-8-21(30)34-3)14-17(27)5-6-20-19(27)11-13-28(2)24(16-4-7-22(31)35-15-16)25(33)26-29(20,28)37-26/h4,7,15,17-20,24-26,33H,5-6,8-14H2,1-3H3/t17-,18+,19+,20-,24+,25-,26-,27+,28-,29-/m1/s1 514.26 BXGC0026285 6,7-Dihydrogeraniol C10H20O JNAWJUOCXKIHHG-UHFFFAOYSA-N OCC=C(CCCC(C)C)C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h7,9,11H,4-6,8H2,1-3H3 3,7-dimethyloct-2-en-1-ol 156.15 170398 BXGC0026286 n.a C16H17NO4 KWAOMPWGIIXDPH-HGGPSHQYSA-N O[C@@H]1C=C[C@@]23[C@@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15+,16-/m1/s1 287.12 BXGC0026287 3,4-dihydroxypipecolic acid C6H11NO4 SUCGXPHEYBRFIL-UHFFFAOYSA-N OC1CCNC(C1O)C(=O)O InChI=1S/C6H11NO4/c8-3-1-2-7-4(5(3)9)6(10)11/h3-5,7-9H,1-2H2,(H,10,11) 3,4-dihydroxypiperidine-2-carboxylic acid 161.07 14523449 BXGC0026288 Oxyayanin A C18H16O8 KGJTXYKKHKRNIM-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(O)c(cc1O)OC InChI=1S/C18H16O8/c1-23-8-4-12(21)15-14(5-8)26-17(18(25-3)16(15)22)9-6-11(20)13(24-2)7-10(9)19/h4-7,19-21H,1-3H3 2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one 360.08 5281676 CHEMBL491989 BXGC0026289 Sinugrandisterol D C28H44O4 HKVZMOJMCNBQFH-OUYYDURMSA-N O[C@H]1C[C@H](O)[C@]2([C@]3(C1)O[C@@H]3[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/C(=C)C(C)C)C)C)O)C InChI=1S/C28H44O4/c1-15(2)16(3)7-8-17(4)19-9-10-20-23-21(11-12-26(19,20)5)27(6)22(30)13-18(29)14-28(27)25(32-28)24(23)31/h7-8,15,17-25,29-31H,3,9-14H2,1-2,4-6H3/b8-7+/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-/m1/s1 444.32 16656567 BXGC0026290 delta-Guaiene C15H24 YHAJBLWYOIUHHM-SSDMNJCBSA-N CC(=C)C1CCC(=C2[C@H](C1)C(C)CC2)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12?,13?,15-/m1/s1 (3aR)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene 204.19 11958028 BXGC0026291 (1R,3'r,4R,6S,7R,11Z)-7-Hydroxy-3',6,7,14-Tetramethylspiro[2,9-Dioxa-14-Azabicyclo[9.5.1]Heptadec-11-Ene-4,2'-Oxirane]-3,8,17-Trione C19H27NO7 CZQLULNMKQAIQL-DCEQPIPLSA-N CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14+,18+,19+/m0/s1 (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione 381.18 7566707 CHEMBL1512570 BXGC0026292 n.a C45H74O10 GEQKWOLGALCRRM-PXKYTJQLSA-N CC/C=C/C/C=C/C/C=C\CCCCCCCC(=O)OCC(O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C/C/C=C/CC InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(54-45-44(51)43(50)42(49)39(35-46)55-45)37-53-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5+,8-6+, 774.53 BXGC0026293 n.a C15H22O2 CYDOPCBUSSJNHM-TURKWSHLSA-N C[C@H]1C[C@@H](O)C(=CC2=C(C(=O)C[C@H]12)C)C(C)C InChI=1S/C15H22O2/c1-8(2)11-6-13-10(4)14(16)7-12(13)9(3)5-15(11)17/h6,8-9,12,15,17H,5,7H2,1-4H3/t9-,12+,15+/m0/s1 234.16 BXGC0026294 n.a C23H24O3 MCGQEEDLOVPSRE-MPRGHSKVSA-N C#C/C=C\[C@@H](CCC/C=C\C#CC#CCCCC#CC#C[C@H](CO)O)O InChI=1S/C23H24O3/c1-2-3-18-22(25)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-23(26)21-24/h1,3,10,12,18,22-26H,7,9,11,14,16,19,21H2/b12-10-,18-3-/t22-,23+/m0/s1 348.17 BXGC0026295 n.a C21H22O9 YNWXJFQOCHMPCK-NCLODGLDSA-N OC[C@@H]1O[C@@H](Oc2ccc(cc2)/C=C\C(=O)c2ccc(cc2O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3-/t17-,18+,19+,20-,21+/m0/s1 418.13 BXGC0026296 Divaricatacid C16H16O7 YJHFCJWBLAJYRN-GFCCVEGCSA-N COc1c2C[C@@H](Oc2cc2c1c(=O)cc(o2)C(=O)O)C(O)(C)C InChI=1S/C16H16O7/c1-16(2,20)12-4-7-9(23-12)6-10-13(14(7)21-3)8(17)5-11(22-10)15(18)19/h5-6,12,20H,4H2,1-3H3,(H,18,19)/t12-/m1/s1 (2R)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2,3-dihydrofuro[3,2-g]chromene-7-carboxylic acid 320.09 101866715 BXGC0026297 stemphyperylenol C20H16O6 MCWOXLPZYFOWRX-MPTQWLOMSA-N O[C@@H]1CC(=O)c2c3[C@H]1c1ccc(c4c1[C@@H](c3ccc2O)[C@H](O)CC4=O)O InChI=1S/C20H16O6/c21-9-3-1-7-15-11(23)5-14(26)20-10(22)4-2-8(18(15)20)16-12(24)6-13(25)19(9)17(7)16/h1-4,11-12,15-16,21-24H,5-6H2/t11-,12-,15+,16+/m1/s1 (1R,6bR,7R,12bR)-1,4,7,10-tetrahydroxy-1,2,6b,7,8,12b-hexahydroperylene-3,9-dione 352.09 14213480 CHEMBL1081368 BXGC0026298 Thujopsene C15H24 WXQGPFZDVCRBME-HNFVBEJKSA-N CC1=CC[C@@]2(C3(C1C3)C(C)(C)CCC2)C InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12?,14-,15?/m1/s1 (4aR)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene 204.19 6432451 BXGC0026299 Sakuranetin C16H14O5 DJOJDHGQRNZXQQ-CQSZACIVSA-N COc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccc(cc1)O InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1 (2R)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 286.08 821416 BXGC0026300 (diacetoxy-benzoyloxy-dihydroxy-tetramethyl-[?]yl) benzoate C33H38O11 LMIPYGWHPWHYTN-XJQORQGESA-N CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)C)[C@H](C[C@]3(C)O)O)OC2(C)C InChI=1S/C33H38O11/c1-18(34)40-24-23-26(42-28(37)20-13-9-7-10-14-20)33(44-30(23,3)4)31(5,39)17-22(36)25(41-19(2)35)32(33,6)27(24)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25-,26+,27-,31-,32-,33-/m0/s1 610.24 44598155 CHEMBL1796143 BXGC0026301 (2r,3s)-3,5,7,4'-tetrahydroxy-3',5'-dimethoxyflavanone C17H16O8 OGGVSBOPKJAJQA-IAGOWNOFSA-N COc1cc(cc(c1O)OC)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O)O InChI=1S/C17H16O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,16-20,22H,1-2H3/t16-,17-/m1/s1 (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one 348.08 101034223 BXGC0026302 Longikaurin A C20H28O5 PSVHVXLCVSKJGM-RNYITTTKSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3/t11-,12-,13+,15+,16-,18+,19-,20-/m0/s1 348.19 10472944 BXGC0026303 Alloocimene C10H16 GQVMHMFBVWSSPF-LTFLHPNNSA-N C/C=C(/C=C\C=C(C)C)\C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6-,10-5+ (4Z,6E)-2,6-dimethylocta-2,4,6-triene 136.13 5462627 BXGC0026304 n.a C30H24O12 MSVVDBMAVSBGAQ-OUECKCITSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@H]([C@@H]2c2c(O)cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)O1)c1ccc(c(c1)O)O InChI=1S/C30H24O12/c31-13-7-20(37)24-23(8-13)41-30(12-2-4-16(33)19(36)6-12)29(42-30)26(24)25-21(38)10-17(34)14-9-22(39)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-27,29,31-39H,9H2/t22-,26+,27-,29+,30+/m1/s1 (2R,3R)-8-[(1aR,7S,7aS)-1a-(3,4-dihydroxyphenyl)-4,6-dihydroxy-7,7a-dihydrooxireno[2,3-b]chromen-7-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 576.13 76325280 CHEMBL3120540 BXGC0026305 2',3',4'-Trimethoxyacetophenone C11H14O4 PKNAATJMQOUREZ-UHFFFAOYSA-N COc1ccc(c(c1OC)OC)C(=O)C InChI=1S/C11H14O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6H,1-4H3 1-(2,3,4-trimethoxyphenyl)ethanone 210.09 83810 BXGC0026306 fungitetraose C24H42O21 FLDFNEBHEXLZRX-DLQNOBSRSA-N OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC[C@@]1(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3, 666.22 166775 NYT BXGC0026307 n.a C20H30O2 UTKODYLDECQIFP-NTNYXWSSSA-N C[C@@H]1[C@H]2CC[C@@]3([C@]([C@H]2Cc2c1cco2)(C)CCCC3(C)C)O InChI=1S/C20H30O2/c1-13-14-6-10-20(21)18(2,3)8-5-9-19(20,4)16(14)12-17-15(13)7-11-22-17/h7,11,13-14,16,21H,5-6,8-10,12H2,1-4H3/t13-,14-,16+,19-,20-/m1/s1 302.22 BXGC0026308 pinusolide C21H30O4 WTKBZJAWPZXKJU-NLEAXPPASA-N COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC1=CCOC1=O)C InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1 methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 346.21 161721 CHEMBL425068 BXGC0026309 n.a C15H24O AWGDIGKABLURJO-YUSNIJHYSA-N C=C/C(=C/C=C/[C@@H](CC(=O)CC(C)C)C)/C InChI=1S/C15H24O/c1-6-13(4)8-7-9-14(5)11-15(16)10-12(2)3/h6-9,12,14H,1,10-11H2,2-5H3/b9-7+,13-8+/t14-/m0/s1 220.18 BXGC0026310 4-Methoxymaackiain C17H14O6 UXAJJVDCDOFKCY-UHFFFAOYSA-N COc1c(O)ccc2c1OCC1C2Oc2c1cc1c(c2)OCO1 InChI=1S/C17H14O6/c1-19-17-11(18)3-2-8-15-10(6-20-16(8)17)9-4-13-14(22-7-21-13)5-12(9)23-15/h2-5,10,15,18H,6-7H2,1H3 314.08 5318269 BXGC0026311 n.a C15H26O2 KLQPHHIQARFSDE-XAZLDPBRSA-N C/C/1=C\CC[C@]2(C)O[C@@H]2[C@@H]([C@@H](CC1)C(C)C)O InChI=1S/C15H26O2/c1-10(2)12-8-7-11(3)6-5-9-15(4)14(17-15)13(12)16/h6,10,12-14,16H,5,7-9H2,1-4H3/b11-6+/t12-,13+,14+,15-/m0/s1 (1R,2R,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-ol 238.19 14109689 BXGC0026312 1-(4-methylidenecyclohexyl)ethenol C9H14O GXISSVAFDQXHEJ-UHFFFAOYSA-N C=C1CCC(CC1)C(=C)O InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h9-10H,1-6H2 1-(4-methylidenecyclohexyl)ethenol 138.1 5319362 BXGC0026313 Cularine C20H23NO4 DTMXRZMJFCVJQS-UHFFFAOYSA-N COc1cc2Oc3c(OC)ccc4c3C(Cc2cc1OC)N(C)CC4 InChI=1S/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3 341.16 629876 BXGC0026314 jatrorrhizine C20H19NO4.HI OZWLOJDPSVFYPW-UHFFFAOYSA-N COC1=CC2=c3cc4ccc(c(c4cn3CCC2=CC1=O)OC)OC.I InChI=1S/C20H19NO4.HI/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol;iodide 337.13 5459338 CHEMBL1990190 BXGC0026315 Flavanthridin C16H16O4 SOHTUOALNFQEMJ-UHFFFAOYSA-N COc1c(O)c(OC)cc2c1c1ccc(cc1CC2)O InChI=1S/C16H16O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(20-2)15(13)18/h5-8,17-18H,3-4H2,1-2H3 5,7-dimethoxy-9,10-dihydrophenanthrene-2,6-diol 272.1 14777891 CHEMBL1082453 BXGC0026316 1-Acetyl-1-cyclohexene C8H12O LTYLUDGDHUEBGX-UHFFFAOYSA-N CC(=O)C1=CCCCC1 InChI=1S/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3 1-(cyclohexen-1-yl)ethanone 124.09 13612 BXGC0026317 MICHELIOLIDE C15H20O3 MPLQPJWJKQQZPY-QMPIGLIWSA-N CC1=C2CC[C@H]([C@]2(C)[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)O InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h10,12-13,16H,2,4-7H2,1,3H3/t10-,12+,13-,15+/m0/s1 (3aS,9R,9aR,9bS)-9-hydroxy-6,9a-dimethyl-3-methylidene-4,5,7,8,9,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one 248.14 5319822 BXGC0026318 (25S)-3beta-[3-O-(4-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]spirosta-5-ene C45H72O17 JRSYFSURFOUZDO-REOADKOYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-37(54)39(32(49)29(17-47)59-42)61-40-36(53)34(51)38(21(3)56-40)60-41-35(52)33(50)31(48)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1- 884.48 101204873 BXGC0026319 n.a C29H48O HCXVJBMSMIARIN-ZSFOKEDTSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@]1(C)CC[C@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23-,24+,25-,26-,27+,28-,29-/m1/s1 412.37 BXGC0026320 (R)-Saclenoe C23H24O7 IFQCOXCDQXGBFK-AWEZNQCLSA-N COc1cc(OC)c(cc1[C@@H]1COc2c(C1=O)c(O)c1c(c2)OC(C=C1)(C)C)OC InChI=1S/C23H24O7/c1-23(2)7-6-12-16(30-23)10-19-20(21(12)24)22(25)14(11-29-19)13-8-17(27-4)18(28-5)9-15(13)26-3/h6-10,14,24H,11H2,1-5H3/t14-/m0/s1 (7R)-5-hydroxy-2,2-dimethyl-7-(2,4,5-trimethoxyphenyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 412.15 12971611 CHEMBL4081628 BXGC0026321 n.a C54H66O31 BFKKIBSOJQPWJV-ANYQJTMXSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H] InChI=1S/C54H66O31/c1-18-32(61)35(64)40(69)50(75-18)77-24-13-25(59)31-26(14-24)78-46(21-6-10-23(58)11-7-21)49(34(31)63)85-54-44(73)39(68)48(29(81-54)17-74-30(60)12-5-20-3-8-22(57)9-4-20)84-53-43(72)38(67)47(28(16-56)80-53)83-51-42(71)37(66)45(19(2)76-51)8 1210.36 BXGC0026322 Orbiculin A C33H38O9 KYEKMLQQOXNBSD-HJJCBLRASA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C InChI=1S/C33H38O9/c1-19-17-25(38-20(2)34)28(39-21(3)35)32(6)26(40-29(36)22-13-9-7-10-14-22)18-24-27(33(19,32)42-31(24,4)5)41-30(37)23-15-11-8-12-16-23/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24-,25+,26+,27-,28+,32-,33-/m1/s1 578.25 10627032 CHEMBL500894 BXGC0026323 Variolaric Acid C16H10O7 LPUOVEFMUOQBFV-UHFFFAOYSA-N Oc1cc2Oc3c(OC(=O)c2c(c1)C)cc1c(c3O)C(=O)OC1 InChI=1S/C16H10O7/c1-6-2-8(17)4-9-11(6)16(20)23-10-3-7-5-21-15(19)12(7)13(18)14(10)22-9/h2-4,17-18H,5H2,1H3 314.04 12444681 CHEMBL220486 BXGC0026324 1,1,3,3-tetrachloroacetone C3H2Cl4O DJWVKJAGMVZYFP-UHFFFAOYSA-N ClC(C(=O)C(Cl)Cl)Cl InChI=1S/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3H 1,1,3,3-tetrachloropropan-2-one 193.89 12436 BXGC0026325 n.a C16H17NO UBUAEHWEDNZXNZ-IUYZRXEPSA-N CC(=O)/C(=C/C=C/C=C/C=C/c1cccnc1)/C InChI=1S/C16H17NO/c1-14(15(2)18)9-6-4-3-5-7-10-16-11-8-12-17-13-16/h3-13H,1-2H3/b5-3+,6-4+,10-7+,14-9+ (3E,5E,7E,9E)-3-methyl-10-pyridin-3-yldeca-3,5,7,9-tetraen-2-one 239.13 23425616 BXGC0026326 (R)-3-Hydroxymyristic acid C14H28O3 ATRNZOYKSNPPBF-CYBMUJFWSA-N CCCCCCCCCCC[C@H](CC(=O)O)O InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1 (3R)-3-hydroxytetradecanoic acid 244.2 5288266 DB02767 FTT CHEMBL1232858 BXGC0026327 7-Angelylretronecine C13H19NO3 TYGYPIIOOQNWBU-BTRLNGJCSA-N C/C(=C/C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-/m1/s1 [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate 237.14 6440943 BXGC0026328 AURICULATIN C25H24O6 IEKQCBVQJGWJRO-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1O)O)O)C InChI=1S/C25H24O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-12,26-28H,7H2,1-4H3 7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 420.16 5358847 CHEMBL4217183 BXGC0026329 n.a C38H50O6 QDKLRKZQSOQWJQ-VXLJUKEOSA-N CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(C[C@@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37-,38+/m0/s1 602.36 BXGC0026330 n.a C27H44O6 PJYYBCXMCWDUAZ-PTGFIOQGSA-N CC(CC[C@H]([C@]([C@H]1CC[C@@]2([C@@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20-,21-,22-,23+,24+,25-,26-,27+/m0/s1 464.31 BXGC0026331 (15S)-12,19-Bis(beta-D-glucopyranosyloxy)abieta-8,11,13-triene-11,16-diol C32H50O14 AKJKBBDQAFRAJQ-KKAOFZDASA-N OC[C@H]1O[C@@H](OC[C@@]2(C)CCC[C@]3([C@H]2CCc2c3c(O)c(c(c2)[C@@H](CO)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H50O14/c1-14(10-33)16-9-15-5-6-19-31(2,13-43-29-26(41)24(39)21(36)17(11-34)44-29)7-4-8-32(19,3)20(15)23(38)28(16)46-30-27(42)25(40)22(37)18(12-35)45-30/h9,14,17-19,21-22,24-27,29-30,33-42H,4-8,10-13H2,1-3H3/t14-,17-,18-,19+,21-,22-,24+,25+,26- (2R,3R,4S,5S,6R)-2-[[(1S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 658.32 44577025 CHEMBL442624 BXGC0026332 n.a C20H27ClO7 SLVGRMVYTQSPOA-LEDHEPLTSA-N C/C=C(\C(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)(Cl)[C@@](C[C@@H]3O2)(C)O)/C InChI=1S/C20H27ClO7/c1-6-9(2)15(22)26-11-7-18(5,25)20-12(28-20)8-17(4,24)19(20,21)14-13(11)10(3)16(23)27-14/h6,10-14,24-25H,7-8H2,1-5H3/b9-6-/t10-,11-,12-,13+,14-,17-,18+,19+,20+/m0/s1 414.14 BXGC0026333 Kakkalidone C23H24O11 XKNZYDKRYPYTHS-ZVIVNLKOSA-N OCC1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-11-5-3-10(4-6-11)12-9-32-13-7-14(22(31-2)19(27)16(13)17(12)25)33-23-21(29)20(28)18(26)15(8-24)34-23/h3-7,9,15,18,20-21,23-24,26-29H,8H2,1-2H3/t15?,18-,20+,21?,23-/m1/s1 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 476.13 44257344 BXGC0026334 Rotundioside N C48H78O18 HGHNDJYLDQQDJJ-PFMHQNLJSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@]3(CO)[C@@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)C)C)O InChI=1S/C48H78O18/c1-21-31(54)34(57)37(66-42-38(35(58)33(56)26(18-49)63-42)65-40-36(59)32(55)24(51)19-61-40)41(62-21)64-30-11-12-45(6)27(44(30,4)5)10-13-46(7)39(45)25(60-9)14-22-23-15-43(2,3)28(52)17-48(23,20-50)29(53)16-47(22,46)8/h14,21,23-27,29-42,49- (4aS,5R,6aR,6aS,6bR,8aR,10S,12aS,13R,14bS)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-13-methoxy-2,2 942.52 16097924 BXGC0026335 n.a C32H31NO13 NCMKXUVBVTVSTE-LZQSUPHWSA-N O[C@@H]1[C@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@H]1O)O)O)Oc1cccc2c1c1oc(=O)c3c4c1c(c2=O)c(N)c(=O)c4ccc3C InChI=1S/C32H31NO13/c1-9-7-8-13-17-15(9)30(41)45-28-16-12(23(36)19(18(17)28)20(33)24(13)37)5-4-6-14(16)44-32-29(26(39)22(35)11(3)43-32)46-31-27(40)25(38)21(34)10(2)42-31/h4-8,10-11,21-22,25-27,29,31-32,34-35,38-40H,33H2,1-3H3/t10-,11-,21+,22+,25-,26-,27+, 637.18 BXGC0026336 quianhucoumarin D C18H18O7 YJOWXMGENDGFDH-IAGOWNOFSA-N CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C InChI=1S/C18H18O7/c1-9(19)22-16-14-12(25-18(3,4)17(16)23-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3/t16-,17-/m1/s1 [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate 346.11 10450303 CHEMBL512733 BXGC0026337 Pedunculagin C34H24O22 IYMHVUYNBVWXKH-MMQHQYPESA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34-/m1/s1 784.08 5320441 BXGC0026338 Iraldeine C13H20O UZFLPKAIBPNNCA-UHFFFAOYSA-N CC(=O)C=CC1C(=CCCC1(C)C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3 4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one 192.15 24680 BXGC0026339 2,3-butylene carbonate C5H8O3 LWLOKSXSAUHTJO-UHFFFAOYSA-N CC1OC(=O)OC1C InChI=1S/C5H8O3/c1-3-4(2)8-5(6)7-3/h3-4H,1-2H3 4,5-dimethyl-1,3-dioxolan-2-one 116.05 536113 BXGC0026340 lusianthrin C15H12O3 SNBOOLAIFKFRFC-UHFFFAOYSA-N COc1cc(O)c2c(c1)ccc1c2ccc(c1)O InChI=1S/C15H12O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h2-8,16-17H,1H3 7-methoxyphenanthrene-2,5-diol 240.08 14484686 BXGC0026341 n.a C24H26O6 KZHWRPXYUQAXDT-UHFFFAOYSA-N COc1c(O)cc2c(c1CCC(=C)C)c(=O)c1c(o2)cc2c(c1O)CCC(O2)(C)C InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h10-11,25-26H,1,6-9H2,2-5H3 410.17 BXGC0026342 Liquiritin Apioside C26H30O13 FTVKHUHJWDMWIR-FRFGAYJHSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23+,24+,25+,26-/m0/s1 (2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one 550.17 46232263 CHEMBL600792 BXGC0026343 zederone C15H18O3 CVIVANCKIBYAOP-WSQYCBKMSA-N C/C/1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C1)occ2C InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+/t14-,15-/m0/s1 246.13 71694446 CHEMBL331362 BXGC0026344 Musaroside C30H44O10 TYVPUZUDLFQZOP-LJWUZLJNSA-N COC1C(O)C(O[C@H]2CC[C@]3(C(C2)CCC2C3C(=O)C(O)[C@]3([C@]2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C InChI=1S/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3/t14?,16?,17-,18?,19?,21?,22?,24?,25?,26?,27?,28-,29- 3-[(3S,10S,13S,14S)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-12,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 564.29 56840967 BXGC0026345 n.a C21H36O10 YBPOIRBPAOCVPU-SRGUVOPWSA-N CC1=CC[C@H](CC1)C(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C InChI=1S/C21H36O10/c1-10-4-6-11(7-5-10)21(2,3)31-20-18(27)16(25)15(24)13(30-20)9-29-19-17(26)14(23)12(22)8-28-19/h4,11-20,22-27H,5-9H2,1-3H3/t11-,12+,13-,14+,15-,16+,17-,18-,19+,20+/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 448.23 90671008 CHEMBL3236508 BXGC0026346 Ombuine C17H14O7 BWORNNDZQGOKBY-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OC InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one 330.07 5320287 50240614 CHEMBL75589 BXGC0026347 n.a C24H28O12 WHUAIEAFPHHTPO-DVCOBEPXSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@H]([C@]2([C@H]3[C@@H]([C@@H]1OC(=O)C)OC(=O)C2)C)C(=O)C InChI=1S/C24H28O12/c1-9(25)12-6-13-23-8-32-24(21(30)31-5,18(23)16(20(29)35-13)33-10(2)26)19(34-11(3)27)15-17(23)22(12,4)7-14(28)36-15/h12-13,15-19H,6-8H2,1-5H3/t12-,13+,15-,16+,17+,18+,19-,22-,23+,24-/m0/s1 508.16 BXGC0026348 Polysin C23H29NO NEPLKJAINOWIJL-DHNNRRLOSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2Cc2n1c1c(c2)cccc1)C)C InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19-,22-,23+/m0/s1 335.22 46871703 50320388 CHEMBL1083627 BXGC0026349 Diphenylacetylene C14H10 JRXXLCKWQFKACW-UHFFFAOYSA-N c1ccc(cc1)C#Cc1ccccc1 InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H 2-phenylethynylbenzene 178.08 10390 CHEMBL223309 BXGC0026350 Hyperxanthone E C18H16O6 JXBWMJZDYVJVIV-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c2CCC(Oc2c(c1)O)(C)C InChI=1S/C18H16O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h5-7,19-21H,3-4H2,1-2H3 5,9,11-trihydroxy-3,3-dimethyl-1,2-dihydropyrano[3,2-a]xanthen-12-one 328.09 11151593 CHEMBL521005 BXGC0026351 Combretin A C7H13NO3 MUNWAHDYFVYIKH-PHDIDXHHSA-N O[C@@H]1C[C@@H]([N+](C1)(C)C)C(=O)[O-] InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1 (2R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate 159.09 6560290 BXGC0026352 Abyssinin Ii C21H22O6 UQFQODVSORPELA-KRWDZBQOSA-N COc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C21H22O6/c1-11(2)4-5-12-6-13(7-19(26-3)21(12)25)17-10-16(24)20-15(23)8-14(22)9-18(20)27-17/h4,6-9,17,22-23,25H,5,10H2,1-3H3/t17-/m0/s1 (2S)-5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 370.14 442457 50212397 CHEMBL388722 BXGC0026353 n.a C19H32O7 PCUDAQRRXUJHQH-ZDRBWGSPSA-N OC[C@@H]1O[C@@H](O[C@@H]2CCC(=C(C2(C)C)CCC(=O)C)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C19H32O7/c1-10-5-8-14(19(3,4)12(10)7-6-11(2)21)26-18-17(24)16(23)15(22)13(9-20)25-18/h13-18,20,22-24H,5-9H2,1-4H3/t13-,14+,15+,16+,17-,18-/m0/s1 372.21 BXGC0026354 prosapogenin 2 C48H77NO18 KMDCNBWPSWPBOL-FDVVIYCCSA-N CC(=N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)[C@H](C1)O)C(=O)O)O)C)C)O InChI=1S/C48H77NO18/c1-21(50)49-32-36(58)35(57)26(20-64-41-38(34(56)25(52)19-63-41)67-40-37(59)33(55)24(51)18-62-40)65-39(32)66-31-12-13-45(6)27(44(31,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)29(53)17-48(23,42(60)61)30(54)16-47(22,46)8/h9,23-41,51-59H,10 (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6, 955.51 44593481 CHEMBL510532 BXGC0026355 12-Epi-2-O-deacetyltrichilin B C33H44O12 UILDHUYKTXNKSK-WAGXAHHKSA-N CCC(C(=O)OC1OC[C@@]23[C@H]([C@@]1(C)[C@H](OC(=O)C)[C@@H]([C@@H]2O)O)C[C@H]([C@@]1([C@@H]3C(=O)[C@@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C InChI=1S/C33H44O12/c1-7-14(2)27(40)44-28-29(4)18-11-19(35)31(6)23(32(18,13-42-28)25(39)22(37)26(29)43-15(3)34)21(36)24(38)30(5)17(16-8-9-41-12-16)10-20-33(30,31)45-20/h8-9,12,14,17-20,22-26,28,35,37-39H,7,10-11,13H2,1-6H3/t14?,17-,18-,19+,20+,22+,23-,24+, 632.28 102156448 BXGC0026356 n.a C22H31NO NTCWPIFCJMPRSX-ZOSSLFJCSA-N CC[C@@H]1NC[C@]23[C@@H]1CC[C@H]3[C@H]1[C@H](CC2)[C@@]2(C)C=CC(=O)C=C2CC1 InChI=1S/C22H31NO/c1-3-20-19-7-6-18-16-5-4-14-12-15(24)8-10-21(14,2)17(16)9-11-22(18,19)13-23-20/h8,10,12,16-20,23H,3-7,9,11,13H2,1-2H3/t16-,17+,18+,19-,20+,21+,22-/m1/s1 325.24 BXGC0026357 ophiopogonin B C39H62O12 OWGURJWJHWYCIQ-ZSXWNFODSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+ 722.42 71307569 BXGC0026358 harpagide C15H24O10 XUWSHXDEJOOIND-ZATIHQEFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(C2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13+,14+,15-/m1/s1 (1S,4aS,5R,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol 364.14 10044294 BXGC0026359 5-p-cis-Coumaroylquinic acid C16H18O8 BMRSEYFENKXDIS-JMYXGHFSSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(cc1)O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3-/t11-,12-,14-,16+/m1/s1 (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 338.1 90478782 BXGC0026360 d-Ribalinidine C15H17NO4 FQIQQNIQIRUWGC-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(n2C)OC(C(C1)O)(C)C InChI=1S/C15H17NO4/c1-15(2)12(18)7-10-13(19)9-6-8(17)4-5-11(9)16(3)14(10)20-15/h4-6,12,17-18H,7H2,1-3H3 3,7-dihydroxy-2,2,10-trimethyl-3,4-dihydropyrano[2,3-b]quinolin-5-one 275.12 336322 CHEMBL22738 BXGC0026361 Liquoric acid C30H44O5 NGWKGSCSHDHHAJ-MELPGGPQSA-N O=C1C=C2[C@@H]3C[C@@](C)(C(=O)O)[C@H]4C[C@]3(C)[C@@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O4 InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22+,23+,26-,27-,28+,29+,30+/m0/s1 484.32 101280179 BXGC0026362 n.a C14H8N2O2 KXFAUPPCQVBDBN-UHFFFAOYSA-N Oc1cccc2c1c1ccnc3c1n2c(=O)cc3 InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,17H 236.06 CHEMBL504142 BXGC0026363 Lobelanine C22H25NO2 AHSYGTGCCMEKRI-UHFFFAOYSA-N CN1CC(CCC1CC(=O)c1ccccc1)CC(=O)c1ccccc1 InChI=1S/C22H25NO2/c1-23-16-17(14-21(24)18-8-4-2-5-9-18)12-13-20(23)15-22(25)19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3 2-(1-methyl-6-phenacylpiperidin-3-yl)-1-phenylethanone 335.19 5319058 BXGC0026364 n.a C24H22O10 MNMKDPGRWWQDGI-WFOZPUHHSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc2c(c3=O)c3cc(OC)ccc3cc2)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C24H22O10/c1-31-11-4-2-10-3-5-15-18(13(10)6-11)21(28)19-14(26)7-12(8-16(19)33-15)32-24-23(30)22(29)20(27)17(9-25)34-24/h2-8,17,20,22-27,29-30H,9H2,1H3/t17-,20-,22-,23+,24-/m1/s1 470.12 BXGC0026365 woodorien C14H18O9 PXDASGXIBCEXNH-YGEZULPYSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O9/c1-21-13(20)6-2-3-7(16)8(4-6)22-14-12(19)11(18)10(17)9(5-15)23-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14-/m1/s1 methyl 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 330.1 192694 BXGC0026366 n.a C20H32Br2O2 BJRGCOCQXMDCDB-NKKWLVIOSA-N C=C1CC[C@@H](C([C@@H]1/C=C/[C@]([C@H]1CC[C@@]([C@H](C1)Br)(C)O)(O)C)(C)C)Br InChI=1S/C20H32Br2O2/c1-13-6-7-16(21)18(2,3)15(13)9-11-19(4,23)14-8-10-20(5,24)17(22)12-14/h9,11,14-17,23-24H,1,6-8,10,12H2,2-5H3/b11-9+/t14-,15+,16-,17-,19+,20+/m0/s1 462.08 BXGC0026367 Tellimagrandin I C34H26O22 XUZYVFYOPRXTRB-RFENDNRVSA-N O=C[C@@H]([C@H](C1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-7-20(54-31(49)9-1-13(36)23(43)14(37)2-9)30(56-32(50)10-3-15(38)24(44)16(39)4-10)29-19(42)8-53-33(51)11-5-17(40)25(45)27(47)21(11)22-12(34(52)55-29)6-18(41)26(46)28(22)48/h1-7,19-20,29-30,36-48H,8H2/t19-,20+,29?,30-/m1/s1 786.09 50990002 BXGC0026368 Perilloside A C16H26O6 YUTAFQVKXLDYFG-FWXGHANASA-N OC[C@H]1O[C@H](OCC2=CC[C@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12-,13-,14+,15-,16+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol 314.17 10086989 BXGC0026369 15alpha-(Angeloyloxy)kaura-16-ene-18-oic acid C25H36O4 BJWJSOYJPSJWKC-NCKDHSNXSA-N C/C=C(\C(=O)O[C@H]1C(=C)[C@H]2C[C@]31CC[C@H]1[C@@]([C@@H]3CC2)(C)CCC[C@@]1(C)C(=O)O)/C InChI=1S/C25H36O4/c1-6-15(2)21(26)29-20-16(3)17-8-9-19-23(4)11-7-12-24(5,22(27)28)18(23)10-13-25(19,20)14-17/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6-/t17-,18+,19+,20+,23-,24-,25-/m1/s1 400.26 13969122 BXGC0026370 Echinosophoroside B C52H84O22 RWMVNBVUBWHFEG-DUWBLAIHSA-N OC[C@@]1(C)C[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@]2([C@@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O) InChI=1S/C52H84O22/c1-21-29(56)32(59)36(63)44(69-21)72-38-31(58)25(55)19-68-45(38)73-39-34(61)33(60)37(42(65)66)71-46(39)70-28-12-13-50(6)26(47(28,2)3)11-14-52(8)27(50)10-9-22-23-17-48(4,20-53)40(64)41(49(23,5)15-16-51(22,52)7)74-43-35(62)30(57)24(54)18-6 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S 1060.55 11468851 BXGC0026371 (-)-Epipinoresinol C20H22O6 HGXBRUKMWQGOIE-FQZPYLGXSA-N COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m1/s1 4-[(3R,3aS,6S,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 358.14 12309639 BXGC0026372 3-METHYL-1,2-CYCLOPENTANEDIOL C6H12O2 KANFKJUPLALTDB-UHFFFAOYSA-N OC1C(C)CCC1O InChI=1S/C6H12O2/c1-4-2-3-5(7)6(4)8/h4-8H,2-3H2,1H3 3-methylcyclopentane-1,2-diol 116.08 33945 BXGC0026373 n.a C33H56O10 CIJANMYJPLYQOK-OKDRTZSXSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)C[C@@H]([C@H](C4)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H56O10/c1-16(15-41-30-29(39)28(38)27(37)25(14-34)42-30)7-10-33(40)17(2)26-24(43-33)12-21-19-6-5-18-11-22(35)23(36)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-40H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,3 612.39 BXGC0026374 N-Debenzoyl-N-propanoyl-10-deacetyl paclitaxel C41H49NO13 ZOIZSANARCWOGD-IHSDODFBSA-N CCC(=NC([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O InChI=1S/C41H49NO13/c1-7-28(45)42-30(23-14-10-8-11-15-23)32(47)37(50)53-25-19-41(51)35(54-36(49)24-16-12-9-13-17-24)33-39(6,34(48)31(46)29(21(25)2)38(41,4)5)26(44)18-27-40(33,20-52-27)55-22(3)43/h8-17,25-27,30-33,35,44,46-47,51H,7,18-20H2,1-6H3,(H,42,45)/ 763.32 5316403 BXGC0026375 oleylamide C18H35NO FATBGEAMYMYZAF-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCC(=N)O InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20) octadec-9-enamide 281.27 1930 ELD BXGC0026376 n.a C15H12N2O3 SIUWQFWHIAGMLE-UHFFFAOYSA-N COc1ccc2c(c1)n1C(=O)CCc3c1c2c(O)cn3 InChI=1S/C15H12N2O3/c1-20-8-2-3-9-11(6-8)17-13(19)5-4-10-15(17)14(9)12(18)7-16-10/h2-3,6-7,18H,4-5H2,1H3 268.08 BXGC0026377 luteolin-7-glucuronide C21H18O12 VSUOKLTVXQRUSG-DAZJWRSOSA-N OC(=O)[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1 (2S,3S,4S,5R)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 462.08 5488307 BXGC0026378 n.a C10H15NO3 CGMTUJFWROPELF-KWTLAKOMSA-N CC[C@H]([C@H]1N=C(/C(=C(\O)/C)/C1=O)O)C InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,12H,4H2,1-3H3,(H,11,14)/b7-6-/t5-,8-/m1/s1 197.11 BXGC0026379 Furopelargone A C15H22O2 DVIZGXBTTFXQQC-GDLCADMTSA-N CC(=O)[C@H]1CC[C@@H]([C@@H]1c1occc1C(C)C)C InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3/t10-,13+,14-/m0/s1 1-[(1S,2S,3S)-3-methyl-2-(3-propan-2-ylfuran-2-yl)cyclopentyl]ethanone 234.16 6428388 BXGC0026380 Nervonin B C26H36O9 NOZXMJPFKFLMJK-LYVLPCRDSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](O)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)C(=O)C2=C InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(31)9-17(30)24(5,6)21(25)19(34-13(3)28)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1 492.24 24862639 CHEMBL468383 BXGC0026381 Pseudacyclin A C39H61N7O7 RGAWRDNXJUOZMG-XACDJEMLSA-N CC[C@@H]([C@@H](C(=N[C@H]1CCCN=C(O)[C@@H](N=C(O)[C@@H](N=C([C@H]2N(C(=O)[C@H](N=C1O)Cc1ccccc1)CCC2)O)[C@H](CC)C)[C@H](CC)C)O)N=C(O)C)C InChI=1S/C39H61N7O7/c1-8-23(4)31-36(50)40-20-14-18-28(42-37(51)32(24(5)9-2)41-26(7)47)34(48)43-29(22-27-16-12-11-13-17-27)39(53)46-21-15-19-30(46)35(49)44-33(25(6)10-3)38(52)45-31/h11-13,16-17,23-25,28-33H,8-10,14-15,18-22H2,1-7H3,(H,40,50)(H,41,47)(H,42, (2S,3S)-2-acetamido-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide 739.46 46848855 CHEMBL1163206 BXGC0026382 n.a C13H6O QFNQTMIEUDNHAO-UHFFFAOYSA-N CC#CC#CC#CC#CC#CC(=O)C InChI=1S/C13H6O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h1-2H3 178.04 130026771 BXGC0026383 (3R)-3-Acetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane C21H26O5 FNZIZWQXFYAOOE-LJQANCHMSA-N CC(=O)O[C@@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(cc1)O InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m1/s1 [(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate 358.18 49832001 CHEMBL1270154 BXGC0026384 Justin B C25H30O9 MUMXMGJVVACIFK-PMACEKPBSA-N COc1cc(C[C@H]([C@@H](Cc2ccc3c(c2)OCO3)COC(=O)C)COC(=O)C)cc(c1O)OC InChI=1S/C25H30O9/c1-15(26)31-12-19(7-17-5-6-21-22(9-17)34-14-33-21)20(13-32-16(2)27)8-18-10-23(29-3)25(28)24(11-18)30-4/h5-6,9-11,19-20,28H,7-8,12-14H2,1-4H3/t19-,20-/m0/s1 [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)butyl] acetate 474.19 10672178 BXGC0026385 n.a C12H16NO8 ITPUMOIUKDPCBA-GCHJQGSQSA-N OC[C@H]1O[C@H](Oc2ccc(cc2)[N](=O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H16NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2,(H,18,19)/t8-,9-,10+,11+,12+/m1/s1 301.08 BXGC0026386 n.a C47H78O16 CYXJEXMWMQFFIJ-UMBNZQRFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C/CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C47H78O16/c1-22(2)10-9-11-23(3)24-12-16-47(8)32(24)25(50)18-30-45(6)15-14-31(44(4,5)29(45)13-17-46(30,47)7)61-42-39(36(55)34(53)27(19-48)59-42)63-43-40(37(56)35(54)28(20-49)60-43)62-41-38(57)33(52)26(51)21-58-41/h10-11,24-43,48-57H,9,12-21H2,1-8H 898.53 BXGC0026387 Catalpol C15H22O10 LHDWRKICQLTVDL-ZVYVCEPVSA-N OC[C@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14-,15-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 362.12 11810558 BXGC0026388 (1R,2R,4As,8As)-1-[(E)-5-Hydroxy-3-Methylpent-3-Enyl]-2,5,5,8A-Tetramethyl-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-2-Ol C20H36O2 LEOHDQKUMQKLMP-NUKBDRAPSA-N OC/C=C(/CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)\C InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1 (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 308.27 5471228 CHEMBL1644112 BXGC0026389 Polyphyllin I C44H70O16 HSOMTBUZSIVDQK-IJBLCBGHSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t1 854.47 101377610 BXGC0026390 n.a C13H14O3 AGCTVCFSNYYNGJ-UHFFFAOYSA-N CC(c1cc2c(o1)cc(c(c2)C(=O)C)O)C InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-7,15H,1-3H3 218.09 85826929 BXGC0026391 Naloxone C19H21NO4 UZHSEJADLWPNLE-GRGSLBFTSA-N C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one 327.15 5284596 DB01183 54795 CHEMBL80 BXGC0026392 n.a C28H34O10 YPHAJDCSYYPMSC-JQKCDADCSA-N CC(=O)O[C@@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1([C@H](C2=O)O)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C InChI=1S/C28H34O10/c1-13(29)35-16-11-17(30)37-24(2,3)19-18(31)20(32)27(6)15(26(16,19)5)7-9-25(4)21(14-8-10-34-12-14)36-23(33)22-28(25,27)38-22/h8,10,12,15-16,19-22,32H,7,9,11H2,1-6H3/t15-,16-,19+,20+,21+,22-,25+,26+,27+,28-/m1/s1 530.22 BXGC0026393 n.a C25H26O6 OHZLHANZWCWEIU-IBGZPJMESA-N CC(=CCc1c(O)c2C[C@H](Oc2c2c1occ(c2=O)c1ccc(cc1)O)C(O)(C)C)C InChI=1S/C25H26O6/c1-13(2)5-10-16-21(27)17-11-19(25(3,4)29)31-24(17)20-22(28)18(12-30-23(16)20)14-6-8-15(26)9-7-14/h5-9,12,19,26-27,29H,10-11H2,1-4H3/t19-/m0/s1 422.17 BXGC0026394 n.a C42H62BO15 OIBTYVKUADDSRJ-GGIFTEOOSA-N CC(=O)O[C@@H]1C/C=C/[C@H]2C[C@H]([C@@H](O2)C)OC(=O)[C@@H]2O[B@-]34O[C@]5(O[C@H](C1(C)C)CC[C@H]5C)[C@@H](O3)C(=O)O[C@@H]1C[C@@H](O[C@H]1C)/C=C/C[C@H](C([C@H]1O[C@]2(O4)[C@H](C)CC1)(C)C)O InChI=1S/C42H62BO15/c1-22-16-18-33-39(6,7)31(45)14-10-12-27-20-29(24(3)48-27)51-38(47)36-42-23(2)17-19-34(54-42)40(8,9)32(50-26(5)44)15-11-13-28-21-30(25(4)49-28)52-37(46)35-41(22,53-33)57-43(55-35,56-36)58-42/h10-13,22-25,27-36,45H,14-21H2,1-9H3/q-1/b12- 817.42 BXGC0026395 11-Hydroxy-12-methoxyabietatriene C21H32O2 NCQBQRRNDYBXHO-KKSFZXQISA-N COc1c(O)c2c(cc1C(C)C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C21H32O2/c1-13(2)15-12-14-8-9-16-20(3,4)10-7-11-21(16,5)17(14)18(22)19(15)23-6/h12-13,16,22H,7-11H2,1-6H3/t16-,21-/m0/s1 (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol 316.24 14827262 CHEMBL2252751 BXGC0026396 beta-Epoxysitostanol C29H50O2 ZBNPKSZFWFSSQK-FVKRCMCYSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)CC[C@@H](C3)O)O2)C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29-/m1/s1 430.38 11258970 BXGC0026397 3,5-Hexalobine D C18H21NO2 DGBKCUMWSZGGMZ-QGZVFWFLSA-N CC(=CC(=O)c1ccc2c(c1)c(c[nH]2)C[C@H]1OC1(C)C)C InChI=1S/C18H21NO2/c1-11(2)7-16(20)12-5-6-15-14(8-12)13(10-19-15)9-17-18(3,4)21-17/h5-8,10,17,19H,9H2,1-4H3/t17-/m1/s1 1-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one 283.16 10062382 BXGC0026398 Cubeban-11-ol C15H26O UDKJLEWHLZPFOR-UHFFFAOYSA-N CC1CCC23C1C2C(CCC3C)C(O)(C)C InChI=1S/C15H26O/c1-9-7-8-15-10(2)5-6-11(14(3,4)16)13(15)12(9)15/h9-13,16H,5-8H2,1-4H3 222.2 91704131 BXGC0026399 2-tetradecenoic acid C14H26O2 IBYFOBGPNPINBU-OUKQBFOZSA-N CCCCCCCCCCC/C=C/C(=O)O InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h12-13H,2-11H2,1H3,(H,15,16)/b13-12+ (E)-tetradec-2-enoic acid 226.19 5282738 CHEMBL4277587 BXGC0026400 Quercetin-3-L-arabino-7-D-glucoside C26H28O17 SQCSCAWRXKPACJ-FEYSWINJSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2O[C@@H](O)[C@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O17/c27-6-13-15(31)17(33)20(36)25(41-13)39-8-4-11(30)14-12(5-8)40-22(7-1-2-9(28)10(29)3-7)23(16(14)32)42-26-21(37)18(34)19(35)24(38)43-26/h1-5,13,15,17-21,24-31,33-38H,6H2/t13-,15-,17+,18-,19+,20-,21-,24-,25-,26+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 612.13 5320827 BXGC0026401 n.a C20H18NO4 PGMNLULLZKOMNY-UHFFFAOYSA-N COc1ccc(=[O+]C)c2c1cc1n(c2)CCc2c1cc1OCOc1c2 InChI=1S/C20H18NO4/c1-22-17-3-4-18(23-2)15-10-21-6-5-12-7-19-20(25-11-24-19)9-13(12)16(21)8-14(15)17/h3-4,7-10H,5-6,11H2,1-2H3/q+1 336.12 25051817 BXGC0026402 macarangioside A C26H36O12 YTTZYTOMXNRFMJ-AVSPSPHWSA-N C[C@@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)CC[C@@]1(O)C(=CC(=O)CC1(C)C)C InChI=1S/C26H36O12/c1-12-7-15(27)10-25(3,4)26(12,35)6-5-13(2)37-24-22(33)21(32)20(31)18(38-24)11-36-23(34)14-8-16(28)19(30)17(29)9-14/h7-9,13,18,20-22,24,28-33,35H,5-6,10-11H2,1-4H3/t13-,18-,20-,21+,22-,24-,26-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 540.22 16062725 BXGC0026403 n.a C42H64O15 VTAJIXDZFCRWBR-JZANXTRGSA-N CC1(C)C[C@H](O[C@H]2O[C@H](C(=O)O)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)C[C@]2([C@@H]1CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](CC1)(C)C(=O)O)C)C)C InChI=1S/C42H64O15/c1-37(2)16-19(54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49)17-40(5)22(37)10-11-42(7)23(40)9-8-20-21-18-39(4,36(52)53)13-12-38(21,3)14-15-41(20,42)6/h8,19,21-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50 808.42 BXGC0026404 n.a C48H40O14 VIVONGHCNYVJQJ-KVBJREMISA-N OC[C@@H]1O[C@H](Oc2cc3O[C@H]([C@H]4c3c(c2)[C@@H]2[C@H](Oc3c2c(cc(c3)O)[C@H]2c3c4cc(O)cc3O[C@@H]2c2ccc(cc2)O)c2ccc(cc2)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H40O14/c49-19-35-42(55)43(56)44(57)48(62-35)58-28-17-31-38-34(18-28)61-46(21-3-9-24(51)10-4-21)40(38)29-13-26(53)15-32-36(29)39(45(59-32)20-1-7-23(50)8-2-20)30-14-27(54)16-33-37(30)41(31)47(60-33)22-5-11-25(52)12-6-22/h1-18,35,39-57H,19H2/t35- 840.24 BXGC0026405 n.a C20H28O3 SDHYQVFLSXLIHA-ZVMONYEMSA-N C=C1C[C@]2(C[C@@H]1CCC2=O)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O2 InChI=1S/C20H28O3/c1-13-11-20(12-14(13)5-6-16(20)21)10-7-15-18(2)8-4-9-19(15,3)23-17(18)22/h14-15H,1,4-12H2,2-3H3/t14-,15-,18+,19-,20-/m0/s1 316.2 BXGC0026406 Chaenomic acid A C18H32O6 FJZXLCCATXFBKE-IFHCOBGQSA-N CC[C@@H](/C=C/[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O)O InChI=1S/C18H32O6/c1-2-14(19)10-12-16(21)17(22)13-11-15(20)8-6-4-3-5-7-9-18(23)24/h10-17,19-22H,2-9H2,1H3,(H,23,24)/b12-10+,13-11+/t14-,15-,16-,17-/m0/s1 (9S,10E,12S,13S,14E,16S)-9,12,13,16-tetrahydroxyoctadeca-10,14-dienoic acid 344.22 102339344 BXGC0026407 3,3-Dihydroxyterphenyllin C20H18O7 VXSPWGWNHZICJF-UHFFFAOYSA-N COc1cc(c2ccc(c(c2)O)O)c(c(c1c1ccc(c(c1)O)O)O)OC InChI=1S/C20H18O7/c1-26-17-9-12(10-3-5-13(21)15(23)7-10)20(27-2)19(25)18(17)11-4-6-14(22)16(24)8-11/h3-9,21-25H,1-2H3 4-[4-(3,4-dihydroxyphenyl)-3-hydroxy-2,5-dimethoxyphenyl]benzene-1,2-diol 370.11 10429220 CHEMBL1795467 BXGC0026408 n.a C33H38O11 VCRQYSYGSKXUQD-YJZJOYDFSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C1[C@]14OC(=O)C(=C1C[C@@H]1[C@]([C@@H]4C[C@]3(OO)[C@@H]3[C@H]2C3)(C)[C@@H]2C[C@@H]2[C@H]1COC(=O)C)CO)C)/C InChI=1S/C33H38O11/c1-12(28(38)41-5)23-24-26-31(4,27(37)25(23)36)20-8-21(20)32(26,44-40)9-22-30(3)17-6-14(17)16(11-42-13(2)35)18(30)7-19-15(10-34)29(39)43-33(19,22)24/h14,16-18,20-22,27,34,37,40H,6-11H2,1-5H3/b23-12-/t14-,16-,17-,18+,20-,21+,22+,27+,30+,3 610.24 BXGC0026409 SMILASIDE E C43H46O20 OEURWVSBRKOOJG-OVPSZRCZSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O[C@@]2(COC(=O)/C=C/c2ccc(cc2)O)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C43H46O20/c1-23(44)57-20-32-37(51)39(53)40(54)42(60-32)63-43(22-59-35(49)15-8-24-4-11-27(45)12-5-24)41(61-36(50)17-10-26-7-14-29(47)31(19-26)56-3)38(52)33(62-43)21-58-34(48)16-9-25-6-13-28(46)30(18-25)55-2/h4-19,32-33,37-42,45-47,51-54H,20-22H2,1 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop- 882.26 11722056 CHEMBL507530 BXGC0026410 5-METHYL-2-HEXENE C7H14 GHBKCPRDHLITSE-SNAWJCMRSA-N C/C=C/CC(C)C InChI=1S/C7H14/c1-4-5-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4+ (E)-5-methylhex-2-ene 98.11 5357252 BXGC0026411 n.a C15H14O8 VUZOIYBASLNZBT-OAHLLOKOSA-N CO[C@]1(C)OCc2c(C1)oc1c(c2=O)c(C(=O)O)c(c(c1)O)O InChI=1S/C15H14O8/c1-15(21-2)4-9-6(5-22-15)12(17)10-8(23-9)3-7(16)13(18)11(10)14(19)20/h3,16,18H,4-5H2,1-2H3,(H,19,20)/t15-/m1/s1 322.07 BXGC0026412 Viniferin C28H22O6 FQWLMRXWKZGLFI-PAKBJIOWSA-N Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28-/m0/s1 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 454.14 5315234 BXGC0026413 Dodecanoate C12H24O2 POULHZVOKOAJMA-UHFFFAOYSA-M CCCCCCCCCCCC(=O)[O-] InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1 dodecanoate 199.17 4149208 23434 BXGC0026414 palmitoyl glycerol C19H38O4 QHZLMUACJMDIAE-GOSISDBHSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m1/s1 [(2R)-2,3-dihydroxypropyl] hexadecanoate 330.28 11359451 EKG BXGC0026415 11Z-tetradecenoic acid C14H26O2 FWWOMPFHMRPXIH-ARJAWSKDSA-N CC/C=C\CCCCCCCCCC(=O)O InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4H,2,5-13H2,1H3,(H,15,16)/b4-3- (Z)-tetradec-11-enoic acid 226.19 5362743 BXGC0026416 Artemisitene C15H20O5 IGEBZMMCKFUABB-WCNFYDPUSA-N O=C1OC2O[C@@]3(C)CC[C@@H]4[C@]2([C@H](C1=C)CC[C@H]4C)OO3 InChI=1S/C15H20O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13?,14-,15-/m1/s1 280.13 11254484 BXGC0026417 SNECHSBCFLJKND-YZQNZRMTSA-N C12H19NO3 SNECHSBCFLJKND-PVEZAKGCSA-N C/C=C(/C(=O)OCN1C2CC(C[C@@H]1C2)O)\C InChI=1S/C12H19NO3/c1-3-8(2)12(15)16-7-13-9-4-10(13)6-11(14)5-9/h3,9-11,14H,4-7H2,1-2H3/b8-3+/t9-,10?,11?/m0/s1 [(5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]methyl (E)-2-methylbut-2-enoate 225.14 91750074 BXGC0026418 8,11,14-Octadecatrienoic acid C18H30O2 CTMZJQAVRYEWHS-JSIPCRQOSA-N CCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-8,10-11H,2-3,6,9,12-17H2,1H3,(H,19,20)/b5-4+,8-7+,11-10+ (8E,11E,14E)-octadeca-8,11,14-trienoic acid 278.22 6507258 BXGC0026419 n.a C11H16O6 ZIMQGAMJDWXOIL-DANLAGSESA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H](O)O[C@H]2C)O InChI=1S/C11H16O6/c1-5-9-6(3-8(12)17-5)7(10(13)15-2)4-16-11(9)14/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8+,9+,11+/m0/s1 244.09 BXGC0026420 neochamaejasmin A C30H22O10 RNQBLQALVMHBKH-OIWKEWRZSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29-,30-/m1/s1 (2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 542.12 5320060 CHEMBL452374 BXGC0026421 n.a C2H2BrIO2 PMJXOVYMFHLFDD-PVQJCKRUSA-N OC(=O)[C@@H](I)Br InChI=1S/C2H2BrIO2/c3-1(4)2(5)6/h1H,(H,5,6)/t1-/m1/s1 (2R)-2-bromo-2-iodoacetic acid 263.83 95858522 BXGC0026422 n.a C42H58O3 VQRDXSHBTRAWGW-RLXYHUIHSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C InChI=1S/C42H58O3/c1-30(17-13-19-32(3)21-23-37-26-39-41(8,9)28-36(44)29-42(39,10)45-37)15-11-12-16-31(2)18-14-20-33(4)22-24-38-34(5)25-35(43)27-40(38,6)7/h11-24,26,35-37,43-44H,25,27-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33- 610.44 BXGC0026423 Ligustolide B C16H20O6 MWAIQZYWLADOIR-XNHWPECASA-N CO[C@H]1C[C@]2(C(=CC3=C(C(=O)O[C@@H]3[C@H]2C(=O)C)C)[C@@]1(C)O)O InChI=1S/C16H20O6/c1-7-9-5-10-15(3,19)11(21-4)6-16(10,20)12(8(2)17)13(9)22-14(7)18/h5,11-13,19-20H,6H2,1-4H3/t11-,12+,13-,15+,16+/m0/s1 (5R,6S,7aS,8R,8aR)-8-acetyl-5,7a-dihydroxy-6-methoxy-3,5-dimethyl-6,7,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2-one 308.13 12097067 BXGC0026424 (1R,2R)-1-(3,5-Dimethoxy-4-hydroxyphenyl)-2-[2,6-dimethoxy-4-(3-hydroxy-1-propenyl)phenoxy]-1,3-propanediol C22H28O9 KGKBPBGUUPLXPV-BGEOSOQGSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)CO InChI=1S/C22H28O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h5-6,8-11,19-20,23-26H,7,12H2,1-4H3/b6-5+/t19-,20-/m1/s1 (1R,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propane-1,3-diol 436.17 101456066 BXGC0026425 glutinoside C15H23ClO10 JWOORQMSHBLSDU-KGXKHZHKSA-N OC[C@H]1O[C@@H](O[C@@H]2O[C@H]3OCC4([C@@H]2[C@@H](C3)[C@@H]([C@H]4Cl)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H23ClO10/c16-12-8(18)4-1-6-23-3-15(12,22)7(4)13(25-6)26-14-11(21)10(20)9(19)5(2-17)24-14/h4-14,17-22H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-,13+,14+,15?/m1/s1 398.1 21637654 BXGC0026426 n.a C35H62O8 KGOXHMOIWNXGRZ-RSMRVGMWSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C InChI=1S/C35H62O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-16-28(37)35(41)17-22(12-15-34(35,6)26(23)13-14-33(24,25)5)42-32-31(40)30(39)29(38)27(18-36)43-32/h19-32,36-41H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1 610.44 BXGC0026427 Isococculidine C18H23NO2 FWXCNFQLKQCXQP-ZVZYQTTQSA-N CO[C@H]1C=C[C@@H]2[C@]3(C1)N(CC2)CCc1c3cc(OC)cc1 InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/t14-,16-,18-/m0/s1 (2R,4aR,13bS)-2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline 285.17 442300 BXGC0026428 hyuganoside V C20H28O10 KSRAFVSVWQIUDE-UPPPXSOGSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@H](Cc3cc2CCC(=O)O)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O10/c1-20(2,27)14-6-10-5-9(3-4-15(22)23)11(7-12(10)28-14)29-19-18(26)17(25)16(24)13(8-21)30-19/h5,7,13-14,16-19,21,24-27H,3-4,6,8H2,1-2H3,(H,22,23)/t13-,14-,16-,17+,18-,19-/m1/s1 3-[(2R)-2-(2-hydroxypropan-2-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid 428.17 102207341 BXGC0026429 n.a C36H59NO7 HNNUICHYFDKZGP-XGUXKNSRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=N)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H59NO7/c1-19(2)20-10-15-36(31(37)42)17-16-34(6)21(26(20)36)8-9-24-33(5)13-12-25(32(3,4)23(33)11-14-35(24,34)7)44-30-29(41)28(40)27(39)22(18-38)43-30/h20-30,38-41H,1,8-18H2,2-7H3,(H2,37,42)/t20-,21+,22+,23-,24+,25-,26+,27+,28-,29+,30-,33-,34+,3 617.43 BXGC0026430 9-hydroxy-3-methoxy-6h-pyrido[1,2-a]pyrazin-6-one C9H8N2O3 ATJLTTDKKHOYFB-UHFFFAOYSA-N COc1ncc2n(c1)c(=O)ccc2O InChI=1S/C9H8N2O3/c1-14-8-5-11-6(4-10-8)7(12)2-3-9(11)13/h2-5,12H,1H3 192.05 136987006 CHEMBL3314712 BXGC0026431 n.a C70H116O38 HJGNLNQZLLETFV-FSTPGNPHSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC(=O)[C@@H]([C@@H](CC[C@H]([C@@H]3CC[C@@H]4[C@@]3(C)CC[C@@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C)O[C@H]([C@@H]([C@H]2O)O)CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H] InChI=1S/C70H116O38/c1-24(6-7-25(2)30-10-11-31-29-9-8-27-16-28(12-14-69(27,4)32(29)13-15-70(30,31)5)96-63-51(88)44(81)40(77)33(17-71)97-63)26(3)61(94)108-68-60(47(84)43(80)39(103-68)23-95-62-54(91)48(85)57(36(20-74)100-62)104-64-52(89)45(82)41(78)34(18-72 1564.71 BXGC0026432 n.a C25H38O11 KVVOPGJYRWRIQF-PLBIBJIXSA-N CCCCOC(=O)C[C@@](C(=O)OCc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(CC(C)C)O InChI=1S/C25H38O11/c1-4-5-10-33-19(27)12-25(32,11-15(2)3)24(31)34-14-16-6-8-17(9-7-16)35-23-22(30)21(29)20(28)18(13-26)36-23/h6-9,15,18,20-23,26,28-30,32H,4-5,10-14H2,1-3H3/t18-,20-,21+,22-,23-,25-/m1/s1 514.24 BXGC0026433 n.a C29H30O12 BRMXVUVCULYUAM-XBFOCXFESA-N OC[C@@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C InChI=1S/C29H30O12/c1-13-8-18(33)24(27-23(13)19(34)11-16(39-27)9-14(2)31)28-29(26(37)25(36)21(12-30)40-28)41-22(35)7-5-15-4-6-17(32)20(10-15)38-3/h4-8,10-11,21,25-26,28-30,32-33,36-37H,9,12H2,1-3H3/b7-5+/t21-,25+,26-,28+,29-/m0/s1 570.17 BXGC0026434 BAUHINOXEPIN E C17H18O5 SWPRPBCOZYZAMD-UHFFFAOYSA-N COc1c2Oc3cccc(c3CCc2c(c(c1C)OC)O)O InChI=1S/C17H18O5/c1-9-15(20-2)14(19)11-8-7-10-12(18)5-4-6-13(10)22-17(11)16(9)21-3/h4-6,18-19H,7-8H2,1-3H3 1,3-dimethoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-4,7-diol 302.12 16679964 50211951 CHEMBL227795 BXGC0026435 Methost-8-enol C28H48O SCEZIHJVTBQOLS-YIJYGBTNSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 6452640 CHEMBL489539 BXGC0026436 1,2-Methylenedioxy-4-methoxy-5-allyl-phen-3-yl beta-D-glucopyranoside C17H22O8 JWLMVCZLDCVNAM-HFVZKWEFSA-N C=CCc1cc2OCOc2c(c1OC)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H22O8/c1-3-4-8-5-9-16(24-7-23-9)11(15(8)22-2)17-14(21)13(20)12(19)10(6-18)25-17/h3,5,10,12-14,17-21H,1,4,6-7H2,2H3/t10-,12-,13+,14-,17+/m1/s1 (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-4-yl)oxane-3,4,5-triol 354.13 5319623 BXGC0026437 aloenin C19H22O10 KFJNVVJUICKJEQ-LQDZTQBFSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1 6-[4-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one 410.12 162305 BXGC0026438 Strobochrysin C16H12O4 XRJWLVUOUWIPHW-UHFFFAOYSA-N Oc1cc2oc(cc(=O)c2c(c1C)O)c1ccccc1 InChI=1S/C16H12O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-8,17,19H,1H3 5,7-dihydroxy-6-methyl-2-phenylchromen-4-one 268.07 11536318 50423792 CHEMBL163960 BXGC0026439 n.a C19H30O3 BZUAPRAHWQOIBN-UCPSWNCLSA-N O[C@H]1CC[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1[C@H](C2)O)CCC3=O)C InChI=1S/C19H30O3/c1-18-8-7-14-17(13(18)5-6-16(18)22)15(21)9-11-3-4-12(20)10-19(11,14)2/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1 306.22 BXGC0026440 Besigomsin C23H28O7 ZWRRJEICIPUPHZ-MYODQAERSA-N COc1cc2C[C@](C)(O)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1 416.18 3001662 CHEMBL403578 BXGC0026441 Gypensapogenin D C30H46O3 WZQVAWQCTICAOL-BJLGVFQSSA-N CC(=C[C@@H]1OC(=O)C(=C1)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H46O3/c1-18(2)16-19-17-21(26(32)33-19)20-10-14-29(6)22(20)8-9-24-28(5)13-12-25(31)27(3,4)23(28)11-15-30(24,29)7/h16-17,19-20,22-25,31H,8-15H2,1-7H3/t19-,20+,22+,23-,24+,25-,28-,29+,30+/m0/s1 (2S)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylprop-1-enyl)-2H-furan-5-one 454.34 57403824 50423986 CHEMBL1949694 BXGC0026442 Bauhinoxepin I C16H14O5 ATBQBNKWWGOEFJ-UHFFFAOYSA-N COC1=C(C)C(=O)C2=C(C1=O)CCc1c(O2)ccc(c1)O InChI=1S/C16H14O5/c1-8-13(18)16-11(14(19)15(8)20-2)5-3-9-7-10(17)4-6-12(9)21-16/h4,6-7,17H,3,5H2,1-2H3 8-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione 286.08 16679966 50211952 CHEMBL389398 BXGC0026443 (S)-2-Amino-1-phenylethanol C8H11NO ULSIYEODSMZIPX-MRVPVSSYSA-N NC[C@H](c1ccccc1)O InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1 (1S)-2-amino-1-phenylethanol 137.08 643217 CHEMBL19853 BXGC0026444 grandilodine A C24H30N2O6 ROIFAUMINZFUQR-QKBJRNKPSA-N COC(=O)[C@@H]1C[C@@]23CCCN3CC[C@]3([C@]1(CC2)N(C(=O)OC)c1c3cccc1)C(=O)OC InChI=1S/C24H30N2O6/c1-30-19(27)17-15-22-9-6-13-25(22)14-12-23(20(28)31-2)16-7-4-5-8-18(16)26(21(29)32-3)24(17,23)11-10-22/h4-5,7-8,17H,6,9-15H2,1-3H3/t17-,22+,23+,24+/m0/s1 442.21 53262731 CHEMBL1801885 BXGC0026445 3-Oxopomolic acid C30H46O4 KQTSQSVDAUIWJH-OOPGADJZSA-N C[C@@H]1CC[C@]2([C@@H]([C@]1(C)O)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-21,23,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,23-,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid 470.34 12314450 BXGC0026446 Inokosterone C27H44O7 JQNVCUBPURTQPQ-LWTFCORNSA-N OC[C@H](CC[C@@H]([C@]([C@@H]1CC[C@@]2([C@@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@@]1(C)C[C@H](O)[C@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16-,18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 (2S,3S,5R,9R,10S,13S,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3S,6S)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 91900472 50414646 BXGC0026447 aR-Himachalene C15H22 RIHWULAZACSXEV-UHFFFAOYSA-N Cc1ccc2c(c1)C(C)(C)CCCC2C InChI=1S/C15H22/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7-8,10,12H,5-6,9H2,1-4H3 3,5,5,9-tetramethyl-6,7,8,9-tetrahydrobenzo[7]annulene 202.17 11117119 BXGC0026448 Azalein C22H22O11 FYSMTINDJSASRR-UFGFRKJLSA-N COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-13(30-2)6-10(23)7-14(15)32-20(21)9-3-4-11(24)12(25)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 462.12 5321320 BXGC0026449 n.a C26H36O11 REBVNKVLUNZIRF-PWRPEIFWSA-N OC[C@@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(c(c2)O)O)O)CCc2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H36O11/c1-35-21-11-15(5-9-19(21)30)3-7-17(36-26-25(34)24(33)23(32)22(13-27)37-26)12-16(28)6-2-14-4-8-18(29)20(31)10-14/h4-5,8-11,16-17,22-34H,2-3,6-7,12-13H2,1H3/t16-,17-,22+,23-,24+,25+,26-/m1/s1 524.23 BXGC0026450 Betulone C30H48O2 JYDNKGUBLIKNAM-CNRMHUMKSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 440.37 10411004 CHEMBL469284 BXGC0026451 racemosinine B C35H32N2O6 PWVLBPQSZKHZHU-HHHXNRCGSA-N COc1cc2CCN([C@H]3c2cc1Oc1c(O)c(OC)cc2c1c(ncc2)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C InChI=1S/C35H32N2O6/c1-37-13-11-22-17-30(40-2)31-19-25(22)27(37)15-21-6-9-28(38)29(16-21)42-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(41-3)34(39)35(33)43-31/h4-10,12,16-19,27,38-39H,11,13-15H2,1-3H3/t27-/m1/s1 576.23 46872349 CHEMBL1172571 BXGC0026452 n.a C29H48O3 MNFRCFZQRZZFOY-KNXFMRPFSA-N CC[C@@H](C(C)C)/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-32H,7,10-15,17H2,1-6H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1 444.36 BXGC0026453 n.a C15H22O4 VQGAZALZDFKYPA-LBSLZEFRSA-N O[C@@H]1[C@H]2COC(=O)C2=C[C@@H]([C@@]2([C@H]1CC(C2)(C)C)O)C InChI=1S/C15H22O4/c1-8-4-9-10(6-19-13(9)17)12(16)11-5-14(2,3)7-15(8,11)18/h4,8,10-12,16,18H,5-7H2,1-3H3/t8-,10-,11-,12+,15-/m0/s1 266.15 BXGC0026454 (+)-Citronellyl butyrate C14H26O2 XQPZQXTWYZAXAK-CYBMUJFWSA-N CCCC(=O)OCC[C@@H](CCC=C(C)C)C InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3/t13-/m1/s1 [(3R)-3,7-dimethyloct-6-enyl] butanoate 226.19 23616651 BXGC0026455 n.a C42H64O14 QIUXXAOVQHVQQH-ZPPFTQKESA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@]5([C@@H]3[C@@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C42H64O14/c1-21-37(43)29(45-6)16-34(50-21)55-39-23(3)52-35(18-31(39)47-8)56-38-22(2)51-33(17-30(38)46-7)53-26-13-14-41(4)25(15-26)10-11-27-28(41)12-9-24-19-48-42(5)36(24)32(20-49-42)54-40(27)44/h10,19,21-23,26-39,43H,9,11-18,20H2,1-8H3/t21-,22-,2 792.43 BXGC0026456 Blumenol A C13H20O3 KPQMCAKZRXOZLB-KOIHBYQTSA-N C[C@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)O InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1 (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 224.14 5280462 CHEMBL463088 BXGC0026457 Sclareol C20H36O2 XVULBTBTFGYVRC-CVYSASLGSA-N C=C[C@](CC[C@H]1[C@](C)(O)CC[C@H]2[C@]1(C)CCCC2(C)C)(O)C InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16-,18-,19+,20-/m1/s1 (1R,2R,4aR,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 308.27 6565900 BXGC0026458 n.a C22H22O11 JSUJHPSAVAWXEN-SNRPTINQSA-N OC[C@@H]1O[C@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H22O11/c1-30-14-7-13-16(11(25)6-12(31-13)9-2-4-10(24)5-3-9)18(27)21(14)33-22-20(29)19(28)17(26)15(8-23)32-22/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22+/m0/s1 462.12 BXGC0026459 5-(12-Heptadecenyl)resorcinol C23H38O2 KDUIMXINOLVPCT-AATRIKPKSA-N CCCC/C=C/CCCCCCCCCCCc1cc(O)cc(c1)O InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5+ 5-[(E)-heptadec-12-enyl]benzene-1,3-diol 346.29 5318012 BXGC0026460 Pyrolaside B C39H50O21 RASVJEQOJWZGLV-BFXGSULESA-N OC[C@H]1O[C@@H](Oc2cc(C)c(c(c2)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2O)C)Oc2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H50O21/c1-13-4-16(54-37-33(51)30(48)27(45)22(10-40)58-37)7-19(25(13)43)20-8-17(55-38-34(52)31(49)28(46)23(11-41)59-38)6-15(3)36(20)57-21-9-18(5-14(2)26(21)44)56-39-35(53)32(50)29(47)24(12-42)60-39/h4-9,22-24,27-35,37-53H,10-12H2,1-3H3/t22-,23- (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-5-methylphenoxy]-6-(hydroxymethyl)oxane- 854.28 11182040 BXGC0026461 6'-O-Methylginsenoside Ro C49H78O19 PYRYQDQZMLGNFX-URKSCUOCSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-36(59)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-38(34(57)33(56)37(66-42)39(60)62-8)67-40-35(58)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,5 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5- 970.51 101669622 BXGC0026462 5-[4-Hydroxy-6-(4-Hydroxyphenethyl)Tetrahydro-2H-Pyran-2-Yl]-3-Methoxybenzene-1,2-Diol C20H24O6 PWDBBSBHBDCKBE-RYRKJORJSA-N COc1cc(cc(c1O)O)[C@H]1O[C@@H](CCc2ccc(cc2)O)C[C@H](C1)O InChI=1S/C20H24O6/c1-25-19-9-13(8-17(23)20(19)24)18-11-15(22)10-16(26-18)7-4-12-2-5-14(21)6-3-12/h2-3,5-6,8-9,15-16,18,21-24H,4,7,10-11H2,1H3/t15-,16+,18+/m1/s1 5-[(2S,4R,6S)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol 360.16 24769969 CHEMBL255317 BXGC0026463 goniothalesacetate C17H22O7 LHWIBJDDRHTINZ-MNLARUNXSA-N CO[C@@H]([C@@H]1O[C@@H]([C@H]([C@@H]1OC(=O)C)O)c1ccccc1)CC(=O)OC InChI=1S/C17H22O7/c1-10(18)23-17-14(20)15(11-7-5-4-6-8-11)24-16(17)12(21-2)9-13(19)22-3/h4-8,12,14-17,20H,9H2,1-3H3/t12-,14-,15-,16+,17+/m1/s1 methyl (3R)-3-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-5-phenyloxolan-2-yl]-3-methoxypropanoate 338.14 16079979 BXGC0026464 n.a C25H28O6 SXRPAWKWQUYIOI-QHCPKHFHSA-N CC(=CCc1c(OCC=C(C)C)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O6/c1-14(2)5-7-18-22(30-10-9-15(3)4)12-20(28)24-21(29)13-23(31-25(18)24)17-8-6-16(26)11-19(17)27/h5-6,8-9,11-12,23,26-28H,7,10,13H2,1-4H3/t23-/m0/s1 424.19 BXGC0026465 n.a C15H22O2 ALMYSFNKELLWOO-DGFDXLHMSA-N O=C1C[C@H](C)[C@@]2(C(=C1)[C@@H](O)C[C@H]1[C@@H]2C1(C)C)C InChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3/t8-,11-,12-,13+,15+/m0/s1 234.16 BXGC0026466 CHUSHIZISIN F C19H20O6 XZFXZUSMWRAOOU-MAUKXSAKSA-N OCCC(=O)c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(cc1)O InChI=1S/C19H20O6/c1-24-17-9-12(16(23)6-7-20)8-14-15(10-21)18(25-19(14)17)11-2-4-13(22)5-3-11/h2-5,8-9,15,18,20-22H,6-7,10H2,1H3/t15-,18+/m0/s1 3-hydroxy-1-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-one 344.13 42639501 CHEMBL562583 BXGC0026467 tuberospironine C18H27NO5 UWDIPKSFCOQITE-PDKNDOMISA-N O=C1O[C@@H](C[C@@H]1C)[C@@H]1CC[C@@H]2N1CCCC[C@@]12OC(=O)[C@@H]([C@H]1O)C InChI=1S/C18H27NO5/c1-10-9-13(23-16(10)21)12-5-6-14-18(7-3-4-8-19(12)14)15(20)11(2)17(22)24-18/h10-15,20H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15+,18-/m0/s1 (3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one 337.19 11537361 BXGC0026468 roemerine C18H17NO2 JCTYWRARKVGOBK-AWEZNQCLSA-N CN1CCc2c3[C@@H]1Cc1ccccc1c3c1c(c2)OCO1 InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1 279.13 800239 CHEMBL2365576 BXGC0026469 Benzyl 3-Oxo-23-Hydroxy-Lup-20(29)-En-28-Oic Acid C30H46O4 FRBHXYYJMYBCSK-SECHYRITSA-N OC[C@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C InChI=1S/C30H46O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-22,24,31H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,24+,26-,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 470.34 10672073 CHEMBL3338835 BXGC0026470 Polygalacic acid C30H48O6 KGGGRGBDMBZXKF-NAOQAKNZSA-N OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20?,21?,22+,23-,26-,27-,28+,29+,30+/m0/s1 (4aR,5R,6aS,6bR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 24982182 CHEMBL1722733 BXGC0026471 Coronopilin C15H20O4 GEUJJEYGSRWXPC-JISBIHODSA-N O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 (3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione 264.14 257278 CHEMBL248564 BXGC0026472 Cannabigerol C21H32O2 QXACEHWTBCFNSA-SFQUDFHCSA-N CCCCCc1cc(O)c(c(c1)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+ 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol 316.24 5315659 50318487 CHEMBL497318 BXGC0026473 Toddaculin C16H18O4 KRQHZFHWEAJPNO-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(c1CC=C(C)C)OC InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one 274.12 5321960 50008740 CHEMBL3235996 BXGC0026474 hexacosyl p-coumarate C35H60O3 SZCAUZSZQPVKQY-CCFHIKDMSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O InChI=1S/C35H60O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-38-35(37)31-28-33-26-29-34(36)30-27-33/h26-31,36H,2-25,32H2,1H3/b31-28+ hexacosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 528.45 6479500 BXGC0026475 n.a C13H20O GRCMSFFGWKAZLY-UHFFFAOYSA-N O=C1CCC2(C(=CCCC2)C1(C)C)C InChI=1S/C13H20O/c1-12(2)10-6-4-5-8-13(10,3)9-7-11(12)14/h6H,4-5,7-9H2,1-3H3 1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one 192.15 535380 BXGC0026476 Clausenawalline C C23H23NO2 XXJKHGCPQSVPCM-UHFFFAOYSA-N Cc1cc2c(c3c1OC(C)(C)C=C3)[nH]c1c2c2C=CC(Oc2cc1)(C)C InChI=1S/C23H23NO2/c1-13-12-16-19-14-8-10-22(2,3)25-18(14)7-6-17(19)24-20(16)15-9-11-23(4,5)26-21(13)15/h6-12,24H,1-5H3 345.17 57409124 CHEMBL2036995 BXGC0026477 cis-p-Mentha-1(7),8-dien-2-ol C10H16O PNVTXOFNJFHXOK-VHSXEESVSA-N CC(=C)[C@H]1CCC(=C)[C@@H](C1)O InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10+/m0/s1 (1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol 152.12 6429040 CHEMBL507840 BXGC0026478 camphidonium C17H36N2.2CH4O4S ZOSQTCOGKFRDET-UHFFFAOYSA-L C[N+](CCC[N+]1(C)CC2CCC(C1)(C2(C)C)C)(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-] InChI=1S/C17H36N2.2CH4O4S/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6;2*1-5-6(2,3)4/h15H,8-14H2,1-7H3;2*1H3,(H,2,3,4)/q+2;;/p-2 methyl sulfate;trimethyl-[3-(3,5,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium 268.29 26483 CHEMBL2107688 BXGC0026479 4-hydroxy-5-pentyldihydrofuran-2(3H)-one C9H16O3 NVARDNCEKDHHJR-HTQZYQBOSA-N CCCCC[C@H]1OC(=O)C[C@H]1O InChI=1S/C9H16O3/c1-2-3-4-5-8-7(10)6-9(11)12-8/h7-8,10H,2-6H2,1H3/t7-,8-/m1/s1 (4R,5R)-4-hydroxy-5-pentyloxolan-2-one 172.11 11275287 BXGC0026480 Osajin C25H24O5 DCTLJGWMHPGCOS-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one 404.16 95168 50442397 CHEMBL238188 BXGC0026481 n.a C26H38O7 SGFRXWGRPVRKAX-WUZRRLPESA-N C=CC1=CC[C@H]2[C@H]([C@]1(C)O)[C@@H](OC(=O)C)C[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)COC(=O)C)OC(=O)C InChI=1S/C26H38O7/c1-8-18-9-10-19-23(26(18,7)30)20(32-16(3)28)13-21-24(19,5)12-11-22(33-17(4)29)25(21,6)14-31-15(2)27/h8-9,19-23,30H,1,10-14H2,2-7H3/t19-,20-,21+,22-,23-,24+,25+,26+/m0/s1 [(1S,2S,4aR,4bS,8S,8aS,9S,10aR)-2,9-diacetyloxy-7-ethenyl-8-hydroxy-1,4a,8-trimethyl-3,4,4b,5,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate 462.26 10813923 BXGC0026482 5-epi-Piperalol C15H24O3 MABZIKXHSLOMDZ-RBQFQAMWSA-N O=CC1=C[C@H](C)[C@@H]2[C@H]([C@@H]([C@@H]1CO)O)CC(C2)(C)C InChI=1S/C15H24O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7,9,11-14,17-18H,5-6,8H2,1-3H3/t9-,11+,12+,13+,14-/m0/s1 (3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde 252.17 14412874 BXGC0026483 10-Deacetyl taxinine B C35H42O10 TUEORTUUXYOYDZ-RHTGQQOTSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](O)C1=C(C(=O)CC([C@H]2OC(=O)C)C1(C)C)C InChI=1S/C35H42O10/c1-18-25(39)16-24-32(43-21(4)37)30-19(2)26(45-28(40)15-14-23-12-10-9-11-13-23)17-27(42-20(3)36)35(30,8)33(44-22(5)38)31(41)29(18)34(24,6)7/h9-15,24,26-27,30-33,41H,2,16-17H2,1,3-8H3/b15-14+/t24?,26-,27-,30-,31+,32+,33-,35+/m0/s1 622.28 5316381 BXGC0026484 quadrangularic acid K C30H48O5 FHXLGIIQMAKDCP-CHXITZBTSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C/C=C\C(O)(C)C InChI=1S/C30H48O5/c1-18(8-7-12-25(2,3)35)19-11-13-27(5)20-9-10-21-28(6,24(33)34)22(31)16-23(32)30(21)17-29(20,30)15-14-26(19,27)4/h7,12,18-23,31-32,35H,8-11,13-17H2,1-6H3,(H,33,34)/b12-7-/t18-,19-,20+,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1 488.35 10814872 CHEMBL473038 BXGC0026485 n.a C20H26O3 WFORKFWUKJWGDY-RIFZZMRRSA-N O=C1OCC=C1C=C[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H26O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6-8,12,15,17H,5,9-11H2,1-4H3/t15-,17-,20+/m0/s1 314.19 BXGC0026486 n.a C38H44O11 GEALFMURVHPFRS-WFHOPHNXSA-N CC[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C38H44O11/c1-8-36(6)20-25(41)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(48-32(42)23-15-11-9-12-16-23)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h9-18,26-31,45H,8,19-20H2,1-7H3/t26-,27+,28-,29+,30+,31-,36-,37-,38-/m0/s1 676.29 BXGC0026487 n.a C32H40O6 XZRKREBZFMXPOX-ODVIPSCOSA-N COc1ccc(c(c1O)C/C=C(/CCC=C(C)C)\C)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)OC InChI=1S/C32H40O6/c1-19(2)9-8-10-21(5)12-14-23-22(15-16-26(36-6)31(23)34)28-17-25(33)30-29(38-28)18-27(37-7)24(32(30)35)13-11-20(3)4/h9,11-12,15-16,18,28,34-35H,8,10,13-14,17H2,1-7H3/b21-12+/t28-/m0/s1 (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 520.28 11375844 CHEMBL462919 BXGC0026488 n.a C15H22O2 WXPKUEOZWGDJJE-ZUZCIYMTSA-N O=C1C=C2CCC[C@@H]([C@]2(C=C1C(O)(C)C)C)C InChI=1S/C15H22O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h8-10,17H,5-7H2,1-4H3/t10-,15+/m0/s1 (4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one 234.16 14830797 CHEMBL4281022 BXGC0026489 taraxerone C30H48O DBCAVZSSFGIHQZ-KGSLAXPJSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23-,27-,28-,29-,30+/m0/s1 (4aR,6aR,6aS,8aR,12aS,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one 424.37 392170 CHEMBL1990874 BXGC0026490 Geraniin C41H28O27 JQQBXPCJFAKSPG-SVYIMCMUSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)[C@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30, 952.08 3001497 50242278 CHEMBL506069 BXGC0026491 Tomatidenol C27H43NO2 KWVISVAMQJWJSZ-GSNRBFQPSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1C(C2C)[C@@]2([C@@H](C1)C1CC=C3[C@](C1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17?,19+,20?,21?,22+,23+,24?,25+,26+,27-/m1/s1 413.33 45114619 BXGC0026492 12-Oxocalanolide C22H24O5 HQVBDUZROQMWRN-NWDGAFQWSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2C(=O)[C@H]([C@H](O1)C)C InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12H,6-7H2,1-5H3/t11-,12+/m0/s1 368.16 454258 CHEMBL7378 BXGC0026493 n.a C32H52N2O5 MHORKSFLYUWWKG-LKMNODMBSA-N C/C=C(/C(=N[C@H]1[C@H](OC(=O)C)C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C32H52N2O5/c1-10-18(2)30(37)33-28-27(38-20(4)35)17-32(7)25-15-16-31(6)23(19(3)34(8)9)13-14-24(31)22(25)11-12-26(32)29(28)39-21(5)36/h10,19,22-29H,11-17H2,1-9H3,(H,33,37)/b18-10+/t19-,22-,23+,24-,25-,26-,27+,28-,29+,31+,32+/m0/s1 544.39 BXGC0026494 (2R)-2alpha-(4-Hydroxyphenyl)-3beta,5,6,7-tetrahydroxy-3,4-dihydro-2H-1-benzopyran-4-one C15H12O7 SPLXVVIJECEDFW-LSDHHAIUSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)O InChI=1S/C15H12O7/c16-7-3-1-6(2-4-7)15-14(21)13(20)10-9(22-15)5-8(17)11(18)12(10)19/h1-5,14-19,21H/t14-,15+/m0/s1 (2R,3R)-3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 304.06 101353295 50114966 CHEMBL3609150 BXGC0026495 LLECFUMUXOJJBT-ZXHZLALASA-N C19H30O3 LLECFUMUXOJJBT-ZXHZLALASA-N O=C1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H30O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14-,15+,16-,17-,18+,19-/m0/s1 (5S,6S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 306.22 15838416 BXGC0026496 H-Pyr-OEt C7H11NO3 QYJOOVQLTTVTJY-UHFFFAOYSA-N CCOC(=O)C1CCC(=N1)O InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9) ethyl 5-oxopyrrolidine-2-carboxylate 157.07 98047 BXGC0026497 jesaconitine C35H49NO12 MGTJNQWIXFSPLC-DMCHUPBKSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29- 675.33 76963334 BXGC0026498 2-Hexenyl benzoate C13H16O2 IRWNFSMZBFIURE-XBXARRHUSA-N CCC/C=C/COC(=O)c1ccccc1 InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h4-10H,2-3,11H2,1H3/b8-4+ [(E)-hex-2-enyl] benzoate 204.12 5352456 BXGC0026499 n.a C34H24O22 XUIOJKKOEAFHKT-MMQHQYPESA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(c4c(C(=O)O2)cc(O)c(c4O)O)c(c(c1O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C34H24O22/c35-11-2-7-15(23(43)20(11)40)6-1-10(19(39)26(46)18(6)38)33(50)56-29-28(55-31(7)48)27-14(53-34(29)51)5-52-30(47)8-3-12(36)21(41)24(44)16(8)17-9(32(49)54-27)4-13(37)22(42)25(17)45/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34-/m1/s1 784.08 BXGC0026500 retrorsine C18H25NO6 BCJMNZRQJAVDLD-FXGRWVCYSA-N C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1 351.17 5281756 CHEMBL520570 BXGC0026501 Calcicolin B C24H32O8 VPHPJXZKYUHFDK-AIWHPTMGSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](O)C[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)O)C(=O)C2=C InChI=1S/C24H32O8/c1-10-13-7-14(31-11(2)25)18-23(6)16(28)8-15(27)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,21+,23+,24+/m1/s1 448.21 44577319 CHEMBL511941 BXGC0026502 Phyllofolactone G C27H42O3 ZJHCKXNQASXDJG-NHAOYJMZSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@H]([C@]2([C@H]1CCC1=C2C(=O)O[C@H]1C)C)O)C)C InChI=1S/C27H42O3/c1-7-24(3)12-8-13-25(4)18(24)11-14-26(5)19-10-9-17-16(2)30-23(29)22(17)27(19,6)21(28)15-20(25)26/h16,18-21,28H,7-15H2,1-6H3/t16-,18-,19-,20+,21+,24-,25-,26-,27+/m0/s1 (3S,5aS,5bR,7aS,8S,11aS,11bR,13R,13aS)-8-ethyl-13-hydroxy-3,5b,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one 414.31 21585576 CHEMBL3393520 BXGC0026503 n.a C15H22Cl5NO3 YPWZUTUEUOEWPU-LOKLDPHHSA-N C[C@@H](C(Cl)Cl)CC(=O)N1[C@H](C[C@@H](C(Cl)(Cl)Cl)C)[C@@H](C(C1=O)(C)C)O InChI=1S/C15H22Cl5NO3/c1-7(12(16)17)5-10(22)21-9(6-8(2)15(18,19)20)11(23)14(3,4)13(21)24/h7-9,11-12,23H,5-6H2,1-4H3/t7-,8+,9-,11+/m1/s1 439 BXGC0026504 n.a C3H6O3S2 NGIJTYOKLKCHNE-VKHMYHEASA-N O[C@H]1CSS(=O)(=O)C1 InChI=1S/C3H6O3S2/c4-3-1-7-8(5,6)2-3/h3-4H,1-2H2/t3-/m0/s1 153.98 130736840 BXGC0026505 4'-O-Methylnyasol C18H18O2 MTYGOTBQCBXZQD-IJVDHGTGSA-N C=C[C@@H](c1ccc(cc1)O)/C=C\c1ccc(cc1)OC InChI=1S/C18H18O2/c1-3-15(16-8-10-17(19)11-9-16)7-4-14-5-12-18(20-2)13-6-14/h3-13,15,19H,1H2,2H3/b7-4-/t15-/m1/s1 4-[(1Z,3R)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol 266.13 23626544 CHEMBL1078282 BXGC0026506 Carolinianine C16H24N2O2 YRHGJVCKHYJQQO-UHFFFAOYSA-N CC1=CC2N3C(C1)CC1CCCC(=O)N1C3CCC2O InChI=1S/C16H24N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h8,11-15,19H,2-7,9H2,1H3 276.18 596405 BXGC0026507 1,7-Bis(4-Hydroxyphenyl)-1,4,6-Heptatrien-3-One C19H16O3 PALMCMYYFAHUGA-BPTNNVFMSA-N O=C(/C=C/c1ccc(cc1)O)/C=C/C=C/c1ccc(cc1)O InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H/b3-1+,4-2+,10-7+ (1E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one 292.11 10447050 246499 CHEMBL469419 BXGC0026508 n.a C15H22O4 JUQOFHFHZAKXEM-OAHLLOKOSA-N CO[C@@](c1ccc(cc1O)C)(COC(=O)C(C)C)C InChI=1S/C15H22O4/c1-10(2)14(17)19-9-15(4,18-5)12-7-6-11(3)8-13(12)16/h6-8,10,16H,9H2,1-5H3/t15-/m1/s1 266.15 BXGC0026509 Xanthorhamnin C C35H44O20 BVQPBPDDNCHOSN-WDNGRKCRSA-N COc1cc(ccc1O)c1oc2cc(OC)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C35H44O20/c1-11-21(38)25(42)27(44)34(51-11)54-31-22(39)12(2)50-33(29(31)46)49-10-19-23(40)26(43)28(45)35(53-19)55-32-24(41)20-16(37)8-14(47-3)9-18(20)52-30(32)13-5-6-15(36)17(7-13)48-4/h5-9,11-12,19,21-23,25-29,31,33-40,42-46H,10H2,1-4H3/t11-,12- 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one 784.24 44715479 BXGC0026510 n.a C17H26O5 RSMPVABNCXYPQH-STECZYCISA-N CC(=O)OC[C@@]([C@H]1CC[C@]2(C(=C(C)C(=O)C[C@@H]2O)C1)C)(O)C InChI=1S/C17H26O5/c1-10-13-7-12(17(4,21)9-22-11(2)18)5-6-16(13,3)15(20)8-14(10)19/h12,15,20-21H,5-9H2,1-4H3/t12-,15-,16-,17-/m0/s1 [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate 310.18 71524403 BXGC0026511 Chaparrinone C20H26O7 VLYMLZRDCSQUQF-RZUZYEBMSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)C InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1 378.17 73154 CHEMBL472016 BXGC0026512 SAPELIN A C30H50O4 YHJGJKRPDMVIKU-YXSNRNNOSA-N O[C@@H]1C[C@H](CO[C@H]1C(O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24-,25-,28-,29+,30-/m1/s1 (2R,3R,5S)-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)oxan-3-ol 474.37 441684 BXGC0026513 Isoswertiajaponin C22H22O11 BRYZTZMVXZZLPD-PGPONNFDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 462.12 21721993 BXGC0026514 n.a C19H17NO5 ONEUXHSNVSOILA-IFXJQAMLSA-N CN1[C@H]2Cc3c([C@]1(O)Cc1c2cc2OCOc2c1)cc1c(c3)OCO1 InChI=1S/C19H17NO5/c1-20-14-2-10-3-15-18(25-9-22-15)6-13(10)19(20,21)7-11-4-16-17(5-12(11)14)24-8-23-16/h3-6,14,21H,2,7-9H2,1H3/t14-,19+/m0/s1 339.11 11110561 BXGC0026515 n.a C29H50O KZJWDPNRJALLNS-IGZQAXATSA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@]1(C)CC[C@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23-,24+,25-,26-,27+,28-,29-/m1/s1 414.39 BXGC0026516 Telocinobufagin C24H34O5 PBSOJKPTQWWJJD-KTHRUAIDSA-N O[C@H]1CCC2([C@](C1)(O)CCC1[C@@H]2CCC2(C1(O)CCC2c1ccc(=O)oc1)C)C InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17?,18-,19?,21?,22?,23-,24?/m0/s1 5-[(3S,5S,9S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 402.24 10476229 BXGC0026517 betalamic acid C9H9NO5 YQDKULBMDMPFLH-FSRBREEPSA-N O=C/C=C/1\C[C@H](NC(=C1)C(=O)O)C(=O)O InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1-/t7-/m0/s1 (2S,4E)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid 211.05 5281176 CHEMBL2062984 BXGC0026518 Tenuifoliose L C52H68O32 AOKFVZWXVQTQOP-HQYHVVIXSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(cc1)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)OC(=O)C InChI=1S/C52H68O32/c1-21(56)71-18-30-35(63)43(79-48-39(67)37(65)33(61)27(15-53)75-48)41(69)50(77-30)80-44-42(74-23(3)58)31(19-72-22(2)57)78-51(45(44)81-49-40(68)38(66)34(62)28(16-54)76-49)84-52(20-73-32(60)14-11-24-9-12-26(59)13-10-24)46(36(64)29(17-55)83 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl 1204.37 6326147 BXGC0026519 Masutakeside C30H36O14 JKLGFSBPEZTFTQ-BBYTVRTPSA-N COc1cc(CCCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c1oc(c2)c1ccc2c(c1)OCO2 InChI=1S/C30H36O14/c1-37-21-8-14(7-16-10-19(43-28(16)21)15-4-5-18-20(9-15)42-13-41-18)3-2-6-38-30-27(36)25(34)24(33)22(44-30)12-40-29-26(35)23(32)17(31)11-39-29/h4-5,7-10,17,22-27,29-36H,2-3,6,11-13H2,1H3/t17-,22-,23+,24-,25+,26-,27-,29+,30-/m1/s1 (2R,3R,4S,5S,6R)-2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 620.21 10651516 BXGC0026520 6-dodecen-4-olid C12H20O2 QFXOXDSHNXAFEY-UHFFFAOYSA-N CCCCCC=CCC1CCC(=O)O1 InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3 5-oct-2-enyloxolan-2-one 196.15 62727 BXGC0026521 n.a C29H38O6 ZPRFHHPYSLMQTE-AWZHKKSRSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](O)[C@]1(C)CC[C@H]3[C@H]([C@@]1(C2=O)C)[C@H](C3(C)C)O)O)/C=C/c1ccccc1 InChI=1S/C29H38O6/c1-16-15-29(34)21(22(16)35-19(30)12-11-17-9-7-6-8-10-17)24(32)27(4)14-13-18-20(23(31)26(18,2)3)28(27,5)25(29)33/h6-12,16,18,20-24,31-32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20-,21+,22-,23+,24+,27-,28+,29+/m0/s1 482.27 73350454 CHEMBL2385648 BXGC0026522 n.a C55H82O19 QZUYNWNKCRNRLD-GEIZGMIVSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C55H82O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,5 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methylox 1046.55 101841594 BXGC0026523 Caraphenol B C28H22O7 NNTKNQXSDDQTKC-WEWMWRJBSA-N Oc1ccc(cc1)C(=O)[C@H]1c2cc(O)cc(c2[C@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)O InChI=1S/C28H22O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)27(22-12-21(33)13-23(34)26(22)24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27,29-34H/t24-,25+,27-/m0/s1 [(1R,2R,3R)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone 470.14 484754 CHEMBL1939066 BXGC0026524 Kobophenol A C56H44O13 INNCSLAJOWLWJY-DTHXJHJPSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)c3c(c1)[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(cc(c2)O)[C@H]1[C@@H](O[C@@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C56H44O13/c57-34-9-1-27(2-10-34)52-47(31-17-38(61)23-39(62)18-31)44-21-33(22-45(66)56(44)69-52)48-50-43(25-42(65)26-46(50)67-53(48)28-3-11-35(58)12-4-28)51-49(32-19-40(63)24-41(64)20-32)54(29-5-13-36(59)14-6-29)68-55(51)30-7-15-37(60)16-8-30/h1-2 5-[(2S,3R,4S,5R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol 924.28 44427222 CHEMBL397488 BXGC0026525 scytolone C10H10O4 RTWVXIIKUFSDJB-SSDOTTSWSA-N O[C@H]1CC(=O)c2c(C1)cc(cc2O)O InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m1/s1 (3R)-3,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one 194.06 162567 CHEMBL4081370 BXGC0026526 Sinapaldehyde C11H12O4 CDICDSOGTRCHMG-LKVLSFTLSA-N COc1cc(/C=C/[13CH]=O)cc(c1O)OC InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+/i5+1 (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal 208.07 10987510 BXGC0026527 n.a C14H14O4 JAYZSRBMHBCFRV-VQCYPWCPSA-N OC[C@@H](/C=C/Oc1ccc2c(c1)oc(=O)cc2)C InChI=1S/C14H14O4/c1-10(9-15)6-7-17-12-4-2-11-3-5-14(16)18-13(11)8-12/h2-8,10,15H,9H2,1H3/b7-6+/t10-/m1/s1 246.09 BXGC0026528 Cedrol C15H26O SVURIXNDRWRAFU-RVLYAHEQSA-N CC1CCC2C31CC[C@](C(C3)C2(C)C)(C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10?,11?,12?,14-,15?/m0/s1 222.2 6432709 CHEMBL1592444 BXGC0026529 n.a C21H20O12 LXSRQKADIMPZPQ-GQJWHOGZSA-N C[C@@H]1O[C@H](Oc2c(O)cc(c3c2oc(c2ccc(c(c2)O)O)c(c3=O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O12/c1-6-13(26)15(28)17(30)21(31-6)33-19-11(25)5-10(24)12-14(27)16(29)18(32-20(12)19)7-2-3-8(22)9(23)4-7/h2-6,13,15,17,21-26,28-30H,1H3/t6-,13-,15+,17+,21+/m0/s1 464.1 BXGC0026530 inokosterone C27H44O7 JQNVCUBPURTQPQ-UHFFFAOYSA-N OCC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,7-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 119238 CHEMBL1967672 BXGC0026531 (2S)-2,5,8-Trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol C28H48O2 WGVKWNUPNGFDFJ-VPYPWEPUSA-N C[C@@H](CCC[C@H](CCCC(C)C)C)CCC[C@@]1(C)CCc2c(O1)c(C)cc(c2C)O InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m0/s1 (2S)-2,5,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol 416.37 76959905 BXGC0026532 n.a C20H25NO3 GVZVHYFESLXAML-XFFZJAGNSA-N COc1ccc(cc1)/C=C\c1c(CCN(C)C)ccc(c1O)OC InChI=1S/C20H25NO3/c1-21(2)14-13-16-8-12-19(24-4)20(22)18(16)11-7-15-5-9-17(23-3)10-6-15/h5-12,22H,13-14H2,1-4H3/b11-7- 327.18 BXGC0026533 n.a C30H38O4 RBJDJJGMGHKQMI-NKVIMRNUSA-N C=C1CCC[C@@]2([C@@H]1CC1=C(C)C(=O)O[C@@]1(C2)[C@@]12OC(=O)C(=C2C[C@H]2[C@](C1)(C)CCCC2=C)C)C InChI=1S/C30H38O4/c1-17-9-7-11-27(5)15-29(23(13-21(17)27)19(3)25(31)33-29)30-16-28(6)12-8-10-18(2)22(28)14-24(30)20(4)26(32)34-30/h21-22H,1-2,7-16H2,3-6H3/t21-,22-,27-,28+,29-,30-/m1/s1 462.28 BXGC0026534 n.a C20H26O4 YNNJQADRYQOWDM-LPWIECGZSA-N OC(=O)C1=C[C@H]2OC[C@]31CC[C@@H]([C@@]([C@@H]3C2)(C)CCc1cocc1)C InChI=1S/C20H26O4/c1-13-3-7-20-12-24-15(9-16(20)18(21)22)10-17(20)19(13,2)6-4-14-5-8-23-11-14/h5,8-9,11,13,15,17H,3-4,6-7,10,12H2,1-2H3,(H,21,22)/t13-,15+,17-,19+,20-/m0/s1 330.18 BXGC0026535 n.a C23H24O13 QJJFDGNJOXCQPD-LTGKLFRMSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)OC)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C23H24O13/c1-32-12-6-11-14(16(28)21(12)33-2)17(29)22(20(34-11)8-3-4-9(25)10(26)5-8)36-23-19(31)18(30)15(27)13(7-24)35-23/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/t13-,15+,18+,19-,23+/m1/s1 508.12 BXGC0026536 n.a C52H82O22 SRTSUTLVZINNEZ-ZFOUDYBISA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@H](C3)[C@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)OC(=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O InChI=1S/C52H82O22/c1-22(20-66-47-42(62)41(61)39(59)34(19-53)70-47)12-15-52(64-9)23(2)37-33(74-52)18-32-30-11-10-28-16-29(57)17-36(51(28,8)31(30)13-14-50(32,37)7)72-49-46(73-48-43(63)40(60)38(58)24(3)67-48)45(69-27(6)56)44(68-26(5)55)35(71-49)21-65-25(4)5 1058.53 BXGC0026537 n.a C48H30O30 NELJHVPUFBRAMZ-HSUKUTDESA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc4c5c2c(c1O)oc(=O)c5cc(c4O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)55)42(64)77-40-37-22(8-71-43(65)10-3-17(51)28(56)33(61)23(10)24-11(44(66)74-37)4-18(52)29(57)34(24)62)73-48(70)41(40)78-47(69)14-6-19(53)30(58)35(63)36(14)72-21-7-13-26-25-12(45(67)76-39(26)32(21)60)5-20(54)31(5 1086.08 BXGC0026538 (+)-Isokuraramine C12H18N2O2 CUHBAHMWNDOHGZ-NXEZZACHSA-N OC[C@H]1CN(C)C[C@@H](C1)c1cccc(n1)O InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16)/t9-,10-/m1/s1 6-[(3R,5R)-5-(hydroxymethyl)-1-methylpiperidin-3-yl]-1H-pyridin-2-one 222.14 101665417 BXGC0026539 1-deuteriodecane C10H22 DIOQZVSQGTUSAI-MICDWDOJSA-N CCCCCCCCCC[2H] InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3/i1D 1-deuteriodecane 142.17 10877229 BXGC0026540 Sabadelin C35H62O3 LMDZVARATIVDAM-BEUIWZDMSA-N CCCCCCCCCCCCCC[C@H]1O[C@H]1CC/C=C\CCCCCCCCCCC1=C[C@@H](OC1=O)C InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-13-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-11-10-12-15-18-21-24-27-32-30-31(2)37-35(32)36/h20,23,30-31,33-34H,3-19,21-22,24-29H2,1-2H3/b23-20-/t31-,33+,34-/m0/s1 (2S)-2-methyl-4-[(Z)-14-[(2S,3R)-3-tetradecyloxiran-2-yl]tetradec-11-enyl]-2H-furan-5-one 530.47 101006011 BXGC0026541 Sauchinone B C20H20O6 GMTJIWUFFXGFHH-UEHZMWGCSA-N C[C@@H]1C[C@@H]2C(=O)C=C3[C@]4([C@@H]2[C@@H]([C@H]1C)c1cc2OCOc2cc1O4)OCO3 InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11-,18+,19+,20+/m1/s1 356.13 10021151 CHEMBL446987 BXGC0026542 Sibiricose A5 C22H30O14 ZPEADZHVGOCGKH-ZOGABAODSA-N OC[C@@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14+,16-,17-,18+,19-,20+,21-,22+/m1/s1 [(2S,3S,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 518.16 11972418 BXGC0026543 Erythrophleguine C25H39NO6 DFDLSTQZQLKKOB-KQYSUTHUSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@H]1[C@@H](O)C(=O)[C@@H]1[C@@H]2CC/C(=C\C(=O)OCCN(C)C)/[C@@H]1C)C InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1 methyl (1S,4aR,4bS,7E,8R,8aS,10R,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-10-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate 449.28 5281271 CHEMBL4077738 BXGC0026544 n.a C34H28O22 RATQVALKDAUZBW-QYEBMHKLSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29+,34+/m1/s1 788.11 BXGC0026545 Arillatose F C29H42O19 MKMLKCLGTDUWFA-UDKHIFBCSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(cc1OC)O)(CO)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H42O19/c1-41-15-6-13(34)16(42-2)5-12(15)3-4-20(36)45-27-23(38)18(9-31)47-29(27,11-33)48-21-7-14(35)26(19(10-32)43-21)46-28-25(40)24(39)22(37)17(8-30)44-28/h3-6,14,17-19,21-28,30-35,37-40H,7-11H2,1-2H3/b4-3+/t14-,17-,18-,19-,21+,22-,23-,24+,25- [(2S,3S,4R,5R)-4-hydroxy-2-[(2S,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate 694.23 6325729 BXGC0026546 n.a C68H52O43 QVBGRJFHOYPNGA-NHCBRPIISA-N O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)C[C@H]3O[C@@H](O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c InChI=1S/C68H52O43/c69-24-14-38-54(56(108-62(95)18-5-29(74)44(84)30(75)6-18)58(67(100)104-38)110-64(97)20-9-33(78)46(86)34(79)10-20)107-65(98)22-11-35(80)47(87)50(90)41(22)40-21(24)13-37(49(89)51(40)91)103-53-23(12-36(81)48(88)52(53)92)66(99)111-59-57(109 1556.19 BXGC0026547 n.a C23H24O12 NULDUMWEBSEHPR-FMTPRPSJSA-N OC[C@@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17+,19-,20+,23-/m0/s1 492.13 BXGC0026548 Mulberrofuran O C39H34O9 AHIRDLBHUBNZRI-UHFFFAOYSA-N CC1=CC(c2c(O)cc(cc2O)c2oc3c(c2)ccc(c3)O)C(C(C1)c1ccc(cc1O)O)C(=O)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C39H34O9/c1-19-12-27(24-7-6-22(40)17-29(24)42)35(38(46)26-8-9-32-25(37(26)45)10-11-39(2,3)48-32)28(13-19)36-30(43)14-21(15-31(36)44)33-16-20-4-5-23(41)18-34(20)47-33/h4-11,13-18,27-28,35,40-45H,12H2,1-3H3 [2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(5-hydroxy-2,2-dimethylchromen-6-yl)methanone 646.22 5319931 BXGC0026549 Mcatannin A C48H34O32 NTYCASBDLJLDJF-RCJBYXQDSA-N OC(=O)CC1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5C1C(O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c4O)O)O)O InChI=1S/C48H34O32/c49-15-1-9(2-16(50)27(15)56)42(67)80-48-40-39-37(76-46(71)13(7-22(54)55)25-26-11(44(69)79-40)4-19(53)30(59)38(26)77-47(72)34(25)63)21(75-48)8-73-43(68)10-3-17(51)28(57)32(61)23(10)24-12(45(70)78-39)6-20(31(60)33(24)62)74-36-14(41(65)66) 1122.1 101463263 BXGC0026550 n.a C10H10O4 YWQUGOPHOBRANF-HZGVNTEJSA-N O[C@@H]1OC=C2C(=CCOC2=O)[C@H]1C=C InChI=1S/C10H10O4/c1-2-6-7-3-4-13-10(12)8(7)5-14-9(6)11/h2-3,5-6,9,11H,1,4H2/t6-,9-/m1/s1 194.06 BXGC0026551 5,7,4'-Trihydroxyflavone-3-yl 2-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C37H38O18 GWLRHJMIGLBHRL-DOOHVXTOSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)ccc1O InChI=1S/C37H38O18/c1-15-27(43)30(46)32(48)36(51-15)50-14-24-28(44)31(47)35(54-25(42)10-4-16-3-9-20(40)22(11-16)49-2)37(53-24)55-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-5-7-18(38)8-6-17/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-4+/ [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 770.21 101781231 BXGC0026552 2'-Norlimacine C36H38N2O6 QRSIKBXDEMEDLL-NSOVKSMOSA-N COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2[C@@H](NCCc2cc1OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-22-7-10-29(40-2)31(17-22)43-25-8-5-21(6-9-25)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28-/m0/s1 594.27 10531530 BXGC0026553 2Alpha,3Alpha,23-Trihydroxyursa-12,20(30)-Dien-28-Oic Acid C30H46O5 FFMVHFPLIIYYNC-OKSSEWIBSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)C(=C)CC1)C(=O)O)C)C InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1 (1R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 486.33 70697438 50391060 CHEMBL2088611 BXGC0026554 epi-ligulyl oxide C15H26O GXMJXGUEPXEOGR-IPNSXDPFSA-N C[C@@H]1CC[C@H]2C[C@@]3(C1CC[C@H]3C)OC2(C)C InChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13?,15-/m1/s1 222.2 91748045 BXGC0026555 n.a C9H16O2S2 BWCBRBXZARMWOF-OFVGIVJASA-N C=CC[C@H]1[C@@H](C)[C@@H]([C@@H]([S@]1=O)SO)C InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4,6-10H,1,5H2,2-3H3/t6-,7-,8-,9+,13-/m0/s1 220.06 BXGC0026556 Ganoderol B C30H48O2 AOXXVRDKZLRGTJ-AZIDVCJLSA-N OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 (3S,5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol 440.37 13934286 50356918 CHEMBL240972 BXGC0026557 31-Norcycloartanol C29H50O RXPPOAQPYLFCAS-CCEJGTPTSA-N CC(CCCC(C1CCC2([C@]1(C)CC[C@@]13[C@H]2CCC2[C@]3(C1)CC[C@@H](C2C)O)C)C)C InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20?,21?,22?,23?,24-,25-,26+,27?,28+,29-/m0/s1 414.39 5320201 BXGC0026558 rutaevin C26H30O9 YZMKFMIZNSOPSN-ZIQVUAKTSA-N O=C1OC[C@]23[C@H](C1)OC([C@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17+,18-,19-,20+,23-,24-,25-,26+/m0/s1 486.19 9848259 BXGC0026559 hirsuteine C22H26N2O3 TZUGIFAYWNNSAO-TXYLCVMYSA-N CO/C=C(\[C@H]1C[C@H]2N(CC1C=C)CCc1c2[nH]c2c1cccc2)/C(=O)OC InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14?,17-,20+/m0/s1 methyl (E)-2-[(2S,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 366.19 101827007 BXGC0026560 n.a C24H36O4 ASOPTATVXGFPQP-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C24H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-22(27)24-21(26)16-19(25)17-23(24)28-20/h16-18,25-26H,2-15H2,1H3 5,7-dihydroxy-2-pentadecylchromen-4-one 388.26 5387750 BXGC0026561 Campesteryl glucoside C34H58O6 FWNZEKQVBDXWKA-ZCWREFTMSA-N OCC1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)C)C)C)C2)C)C(C([C@@H]1O)O)O InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28?,29-,30?,31?,32-,33+,34-/m1/s1 (2R,5S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 562.42 70699334 BXGC0026562 Syriacusin A C13H12O4 KCZYFSGCRGWJHZ-UHFFFAOYSA-N COc1c(O)c(C)cc2c1c(C=O)c(cc2)O InChI=1S/C13H12O4/c1-7-5-8-3-4-10(15)9(6-14)11(8)13(17-2)12(7)16/h3-6,15-16H,1-2H3 2,7-dihydroxy-8-methoxy-6-methylnaphthalene-1-carbaldehyde 232.07 9991528 BXGC0026563 6''-O-Acetylononin C24H24O10 HZJBDSMAAFNHHL-PFKOEMKTSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H24O10/c1-12(25)31-11-19-21(27)22(28)23(29)24(34-19)33-15-7-8-16-18(9-15)32-10-17(20(16)26)13-3-5-14(30-2)6-4-13/h3-10,19,21-24,27-29H,11H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate 472.14 102463148 BXGC0026564 betanin C24H26N2O13 CTMLKIKAUFEMLE-FTNGGYTGSA-N OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(c3cc2O)/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1 (2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid 550.14 6540685 BXGC0026565 7,7''-Dimethoxyagathisflavone C32H22O10 QPFBVCAQCZYOIT-UHFFFAOYSA-N COc1cc(O)c2c(c1c1c(OC)cc3c(c1O)c(=O)cc(o3)c1ccc(cc1)O)oc(cc2=O)c1ccc(cc1)O InChI=1S/C32H22O10/c1-39-24-13-20(36)27-19(35)11-23(16-5-9-18(34)10-6-16)42-32(27)30(24)29-25(40-2)14-26-28(31(29)38)21(37)12-22(41-26)15-3-7-17(33)8-4-15/h3-14,33-34,36,38H,1-2H3 5-hydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 566.12 9985405 BXGC0026566 n.a C18H25NO5 HKODIGSRFALUTA-MCILOGKXSA-N C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14+,15-,18+/m0/s1 335.17 BXGC0026567 tanacetene C15H26 SATOEJVASOISEY-RVDMUPIBSA-N C/C(=C\CCC=C(C)C)/CCC=C(C)C InChI=1S/C15H26/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h9-11H,6-8,12H2,1-5H3/b15-11+ (6E)-2,6,11-trimethyldodeca-2,6,10-triene 206.2 5321610 BXGC0026568 n.a C38H42N2O4 AOHHWDAZOJLOGK-ZJSPHFAPSA-N COc1cc2CCN([C@H](c2cc1OC)Cc1cccc(c1)OC1=C[C@]2(C=CC1=O)C[C@H]1c3c2c(C)c(C)cc3CCN1C)C InChI=1S/C38H42N2O4/c1-23-16-27-12-15-40(4)31-21-38(37(24(23)2)36(27)31)13-10-32(41)35(22-38)44-28-9-7-8-25(17-28)18-30-29-20-34(43-6)33(42-5)19-26(29)11-14-39(30)3/h7-10,13,16-17,19-20,22,30-31H,11-12,14-15,18,21H2,1-6H3/t30-,31-,38-/m0/s1 590.31 BXGC0026569 2-acetyl-4,6-dimethoxybenzoic acid methyl ester C12H14O5 FTQDQZPPPLNVDC-UHFFFAOYSA-N COc1cc(OC)c(c(c1)C(=O)C)C(=O)OC InChI=1S/C12H14O5/c1-7(13)9-5-8(15-2)6-10(16-3)11(9)12(14)17-4/h5-6H,1-4H3 methyl 2-acetyl-4,6-dimethoxybenzoate 238.08 44577731 CHEMBL443724 BXGC0026570 Ethyl Ferulate C12H14O4 ATJVZXXHKSYELS-FNORWQNLSA-N CCOC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+ ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 222.09 736681 ZYC 50297424 CHEMBL286796 BXGC0026571 Triptotin C C30H48O4 ICXWWEDNOSYVIP-SJCVZBIZSA-N OC(=O)[C@]1(C)CC[C@]2(C(C1)[C@]1(C)CC[C@@]3(C([C@]1(CC2)C)C[C@H]1[C@@]2(C3CC[C@@H](C2(C)C)O)O1)C)C InChI=1S/C30H48O4/c1-24(2)21(31)9-8-18-27(5)13-15-29(7)20-17-26(4,23(32)33)11-10-25(20,3)12-14-28(29,6)19(27)16-22-30(18,24)34-22/h18-22,31H,8-17H2,1-7H3,(H,32,33)/t18?,19?,20?,21-,22-,25+,26+,27-,28+,29-,30+/m0/s1 472.36 5322144 BXGC0026572 Norcimifugin C15H16O6 FHCHSXPHLRBEBR-LBPRGKRZSA-N OCc1cc(=O)c2c(o1)cc1c(c2O)C[C@H](O1)C(O)(C)C InChI=1S/C15H16O6/c1-15(2,19)12-4-8-10(21-12)5-11-13(14(8)18)9(17)3-7(6-16)20-11/h3,5,12,16,18-19H,4,6H2,1-2H3/t12-/m0/s1 (2S)-4-hydroxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one 292.09 46240156 CHEMBL1077052 BXGC0026573 1alpha-Angeloyloxy-6beta-acetoxy-9-oxo-10alphaH-furanoeremophilane C22H28O6 QJHPTOGFYPFVNS-LOJWWPGCSA-N C/C=C(\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@@H]1C(=O)c1occ(c1[C@H]2OC(=O)C)C)C)C)/C InChI=1S/C22H28O6/c1-7-11(2)21(25)28-15-9-8-13(4)22(6)17(15)18(24)19-16(12(3)10-26-19)20(22)27-14(5)23/h7,10,13,15,17,20H,8-9H2,1-6H3/b11-7-/t13-,15-,17-,20+,22+/m0/s1 [(4S,4aR,5S,8S,8aS)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate 388.19 101596866 BXGC0026574 n.a C29H36O17 IKASMYQBXBUEQS-UIXCCNADSA-N OC[C@H]1O[C@@H](OC[C@@H](c2ccc(c(c2)O)O)O)[C@H]([C@@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20+,22-,23-,24-,25-,26+,27-,28+,29-/m0/s1 656.2 BXGC0026575 Bismurrayafoline B C38H40N2O4 STVAUJYOJBWBNS-UHFFFAOYSA-N COc1ccc2c(c1CC=C(C)C)[nH]c1c2cc(c(c1O)c1c(C)cc2c(c1O)[nH]c1c2ccc(c1CC=C(C)C)OC)C InChI=1S/C38H40N2O4/c1-19(2)9-11-25-29(43-7)15-13-23-27-17-21(5)31(37(41)35(27)39-33(23)25)32-22(6)18-28-24-14-16-30(44-8)26(12-10-20(3)4)34(24)40-36(28)38(32)42/h9-10,13-18,39-42H,11-12H2,1-8H3 588.3 375145 CHEMBL510968 BXGC0026576 1-methoxy-8-naphthol C11H10O2 NMLPABRPTHFKMQ-UHFFFAOYSA-N COc1cccc2c1c(O)ccc2 InChI=1S/C11H10O2/c1-13-10-7-3-5-8-4-2-6-9(12)11(8)10/h2-7,12H,1H3 8-methoxynaphthalen-1-ol 174.07 10866824 BXGC0026577 n.a C21H20O10 HQNOUCSPWAGQND-CHIXQCSCSA-N O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17-,19+,21-/m1/s1 432.11 BXGC0026578 n.a C30H50 NIALLGCBSYYMNQ-VLPBYGPUSA-N CC1(C)CCC[C@]2([C@@H]1CC=C1[C@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C InChI=1S/C30H50/c1-26(2)15-8-17-29(6)22-11-13-25-28(5,20-21(22)10-12-23(26)29)19-14-24-27(3,4)16-9-18-30(24,25)7/h10,22-25H,8-9,11-20H2,1-7H3/t22-,23-,24+,25+,28+,29-,30+/m1/s1 410.39 BXGC0026579 4-Ureido-butyric acid C5H10N2O3 QYTWIMMLQKHPGL-UHFFFAOYSA-N OC(=O)CCCNC(=N)O InChI=1S/C5H10N2O3/c6-5(10)7-3-1-2-4(8)9/h1-3H2,(H,8,9)(H3,6,7,10) 4-(carbamoylamino)butanoic acid 146.07 1571307 CHEMBL310895 BXGC0026580 25-Hydroxylupeol C30H50O2 ZEUODJNSADRKJR-NNENYQEDSA-N OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)(C)C)O InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-28(6)21(25(20)27)8-9-23-29(28,7)14-11-22-26(3,4)24(32)12-15-30(22,23)18-31/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23-,24-,25+,27+,28+,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-3a,5a,5b,8,8-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 442.38 11080732 CHEMBL3581946 BXGC0026581 (3E,4R,5S)-4-hydroxy-5-methyl-3-tetradecylidene-oxolan-2-one C19H34O3 KBHLNNQHHPFDSG-TUEARFBRSA-N CCCCCCCCCCCCC/C=C/1\C(=O)O[C@H]([C@H]1O)C InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-14H2,1-2H3/b17-15-/t16-,18+/m0/s1 (3Z,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one 310.25 11681139 CHEMBL4212504 BXGC0026582 ligstroside C25H32O12 GMQXOLRKJQWPNB-OETWDZMNSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(cc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24+,25-/m0/s1 methyl (4S,5E,6R)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 524.19 75492723 BXGC0026583 n.a C35H60O6 NPJICTMALKLTFW-IBPJKQSTSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34+,35-/m1/s1 576.44 BXGC0026584 n.a C20H24O5 AINNPETUGJFTND-ZNBIGWPYSA-N CC(=C)[C@@H]1CC[C@]23[C@H]4[C@H]1C=C(C)C(=O)C1=C4[C@](OC2)(OO3)[C@@H]([C@H]1O)C InChI=1S/C20H24O5/c1-9(2)12-5-6-19-8-23-20(25-24-19)11(4)18(22)14-16(20)15(19)13(12)7-10(3)17(14)21/h7,11-13,15,18,22H,1,5-6,8H2,2-4H3/t11-,12+,13+,15+,18-,19-,20-/m1/s1 344.16 BXGC0026585 n.a C20H16O6 VTCPKAZOZJPWSB-RTBURBONSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC([C@H]2[C@@H]1O2)(C)C InChI=1S/C20H16O6/c1-20(2)19-18(25-19)15-13(26-20)7-12-14(17(15)23)16(22)11(8-24-12)9-3-5-10(21)6-4-9/h3-8,18-19,21,23H,1-2H3/t18-,19-/m1/s1 352.09 BXGC0026586 n.a C53H86O33S3 KVXZMJLMKFIOSS-PDXWZLQCSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](C)O[C@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3[C@@H](OC[C@H]([C@@H]3O)OS(=O)(=O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC=C3[C@H]4CC[C@]4([C@@]3(C)CC[C@@H]4C(=O)C)C)C)O[C@@H]([C@H]2O InChI=1S/C53H86O33S3/c1-21(54)23-11-15-53(7)25-9-10-30-50(3,4)31(13-14-51(30,5)24(25)12-16-52(23,53)6)81-48-43(35(59)29(18-75-48)86-89(70,71)72)85-49-44(84-45-36(60)32(56)26(55)17-74-45)37(61)40(22(2)78-49)82-47-39(63)42(34(58)28(80-47)20-77-88(67,68)69)8 [(3R,4R,5R,6S)-6-[[(3S,5R,9S,10R,13R,14R,17S)-17-acetyl-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl 1346.42 21672092 BXGC0026587 5,7,2',4'-Tetrahydroxy-6,5'-dimethoxyflavone C17H14O8 BXZSWNFKWJEHAY-UHFFFAOYSA-N COc1cc(c(cc1O)O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O InChI=1S/C17H14O8/c1-23-13-3-7(8(18)4-9(13)19)12-5-10(20)15-14(25-12)6-11(21)17(24-2)16(15)22/h3-6,18-19,21-22H,1-2H3 2-(2,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one 346.07 44258536 BXGC0026588 Glutamic Acid C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-O OC(=O)CC[C@@H](C(=O)O)[NH3+] InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p+1/t3-/m0/s1 [(1S)-1,3-dicarboxypropyl]azanium 148.06 5147171 BXGC0026589 Columbamine C20H19NO4 YYFOFDHQVIODOQ-UHFFFAOYSA-O COc1cc2CC[n+]3c(c2cc1O)cc1c(c3)c(OC)c(cc1)OC InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol 338.14 72310 50226664 CHEMBL400345 BXGC0026590 (2R)-2,3-Dihydro-2-(1-methylethenyl)-5-hydroxynaphtho[2,3-b]furan-4,9-dione C15H12O4 IBEJQTNPERQUOA-LLVKDONJSA-N CC(=C)[C@@H]1OC2=C(C1)C(=O)c1c(C2=O)cccc1O InChI=1S/C15H12O4/c1-7(2)11-6-9-13(17)12-8(4-3-5-10(12)16)14(18)15(9)19-11/h3-5,11,16H,1,6H2,2H3/t11-/m1/s1 (2R)-5-hydroxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione 256.07 101671142 BXGC0026591 1,3-Naphthalenediol C10H8O2 XOOMNEFVDUTJPP-UHFFFAOYSA-N Oc1cc2ccccc2c(c1)O InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H naphthalene-1,3-diol 160.05 8601 23449 CHEMBL381547 BXGC0026592 Bruguiesulfurol C3H6O3S2 NGIJTYOKLKCHNE-GSVOUGTGSA-N O[C@@H]1CSS(=O)(=O)C1 InChI=1S/C3H6O3S2/c4-3-1-7-8(5,6)2-3/h3-4H,1-2H2/t3-/m1/s1 (4R)-1,1-dioxodithiolan-4-ol 153.98 11513780 50439605 CHEMBL2419097 BXGC0026593 (23Z)-Cycloart-23-ene-3beta,25-diol C30H50O2 JSPGKOBNHWTKNT-GGXSAIRCSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C/C=C\C(O)(C)C InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8-/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 442.38 101690746 BXGC0026594 delta-cuprenene C15H24 QPXHUMFBJLASJO-UHFFFAOYSA-N C=C1CCC(C=C1)C1(C)CCCC1(C)C InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8,13H,1,5,7,9-11H2,2-4H3 3-methylidene-6-(1,2,2-trimethylcyclopentyl)cyclohexene 204.19 25202927 BXGC0026595 Glycyrrhizin C42H62O16 LPLVUJXQOOQHMX-QWBHMCJMSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-c 822.4 14982 DB13751 50185127 CHEMBL441687 BXGC0026596 Methyl desoxylithofellate C21H38O3 GOECIRGMYVJNBS-ZUKOONMSSA-N COC(=O)C[C@@H](CC[C@@H]1[C@@](C)(O)CC[C@H]2[C@@]1(C)CCCC2(C)C)C InChI=1S/C21H38O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h15-17,23H,7-14H2,1-6H3/t15-,16-,17+,20-,21+/m1/s1 methyl (3R)-5-[(1S,2S,4aR,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate 338.28 102118407 BXGC0026597 CRASSOCOLIDE D C20H30O4 HZAPTPBMBOIGCM-SFQXUBQZSA-N C/C/1=C\CC/C(=C/CC[C@@]([C@H](C[C@H]2[C@H](C1)OC(=O)C2=C)O)(C)O)/C InChI=1S/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(22)24-17)12-18(21)20(4,23)10-6-9-13/h8-9,16-18,21,23H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17+,18+,20-/m1/s1 (3aR,5S,6R,9E,13E,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one 334.21 11995281 CHEMBL516995 BXGC0026598 (24S)-Ergostane-3Beta,5Alpha,6Beta,25-Tetraol 25-Monoacetate C30H52O5 NTYRSMDNACWFJE-GCYJJEFRSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(OC(=O)C)(C)C)C)C)C)C InChI=1S/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3/t18-,19+,21+,22+,23-,24+,25+,26-,28-,29-,30+/m1/s1 [(3S,6R)-2,3-dimethyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate 492.38 14034721 CHEMBL1762128 BXGC0026599 2,4-dichlorophenoxyacetic acid isooctyl ester C16H22Cl2O3 BBPLSOGERZQYQC-UHFFFAOYSA-N CC(CCCCCOC(=O)COc1ccc(cc1Cl)Cl)C InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3 6-methylheptyl 2-(2,4-dichlorophenoxy)acetate 332.09 24678 BXGC0026600 n.a C28H28O10 CLEHMTXTAFHJOE-UHFFFAOYSA-N COc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)OC)C(=O)Oc1cc(C)c(c(c1)OC)C(=O)OC InChI=1S/C28H28O10/c1-14-8-17(33-4)11-20(29)23(14)27(31)37-18-10-16(3)25(22(13-18)35-6)28(32)38-19-9-15(2)24(26(30)36-7)21(12-19)34-5/h8-13,29H,1-7H3 524.17 BXGC0026601 2-HEPTENOIC ACID C7H12O2 YURNCBVQZBJDAJ-AATRIKPKSA-N CCCC/C=C/C(=O)O InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+ (E)-hept-2-enoic acid 128.08 5282709 BXGC0026602 Epipomolic Acid C30H48O4 ZZTYPLSBNNGEIS-QHANTZTQSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 476601 CHEMBL464567 BXGC0026603 (S)-(+)-2-Nonanol C9H20O NGDNVOAEIVQRFH-VIFPVBQESA-N CCCCCCC[C@@H](O)C InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3/t9-/m0/s1 (2S)-nonan-2-ol 144.15 11094753 BXGC0026604 peonidin C16H12O6.ClH OGBSHLKSHNAPEW-UHFFFAOYSA-N COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1[O-])O.Cl InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;chloride 301.07 164544 CHEMBL589665 BXGC0026605 ginkgolide C C20H24O11 AMOGMTLMADGEOQ-BSJQODTGSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15?,17+,18-,19-,20-/m1/s1 440.13 102004391 BXGC0026606 Vasicolinone C19H19N3O ADHMTMIOMYKZHH-UHFFFAOYSA-N CN(c1ccccc1C1CCn2c1nc1ccccc1c2=O)C InChI=1S/C19H19N3O/c1-21(2)17-10-6-4-7-13(17)14-11-12-22-18(14)20-16-9-5-3-8-15(16)19(22)23/h3-10,14H,11-12H2,1-2H3 3-[2-(dimethylamino)phenyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one 305.15 627712 BXGC0026607 epiberberine C20H18NO4 FPJQGFLUORYYPE-UHFFFAOYSA-N COc1cc2c(cc1OC)CC[n+]1c2cc2ccc3c(c2c1)OCO3 InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 336.12 160876 50986 CHEMBL1197637 BXGC0026608 Picrasinoside D C28H44O11 QHIOXCRKDHYVLE-FPKCDKLGSA-N CO[C@H]1C(C)[C@@H]2CC(O[C@@H]3O[C@H](CO)C([C@@H](C3O)O)O)O[C@H]3[C@@]2(C(C1O)[C@]1(C)C(C3)C(C)C=C(C1=O)OC)C InChI=1S/C28H44O11/c1-11-7-15(35-5)25(34)28(4)13(11)8-17-27(3)14(12(2)23(36-6)22(33)24(27)28)9-18(38-17)39-26-21(32)20(31)19(30)16(10-29)37-26/h7,11-14,16-24,26,29-33H,8-10H2,1-6H3/t11?,12?,13?,14-,16+,17+,18?,19?,20-,21?,22?,23-,24?,26-,27+,28-/m0/s1 556.29 5320576 BXGC0026609 Copaborneol C15H26O OKGYYQFRSOUSFJ-PKCACUDHSA-N CC([C@@H]1CC[C@@]2([C@@H]3[C@H]1[C@@H](O)[C@@]2(C)CC3)C)C InChI=1S/C15H26O/c1-9(2)10-5-7-14(3)11-6-8-15(14,4)13(16)12(10)11/h9-13,16H,5-8H2,1-4H3/t10-,11-,12-,13+,14+,15+/m0/s1 222.2 101289803 BXGC0026610 Rabdocoetsin B C22H30O6 IPFIJWWAKZBETI-GLMHFDSUSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@](C2)([C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O)(C)C InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-21(26,22(14,17(11)24)18(13)25)9-15(20)19(3,4)8-7-16(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21-,22-/m0/s1 390.2 10452999 CHEMBL460653 BXGC0026611 n.a C9H13NO RIYYBTSTPIEMBD-ZETCQYMHSA-N NCc1ccc(cc1)[C@@H](O)C InChI=1S/C9H13NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,6,10H2,1H3/t7-/m0/s1 (1S)-1-[4-(aminomethyl)phenyl]ethanol 151.1 28343937 BXGC0026612 n.a C30H44O7 GYHJUCGZRYCVFH-ZRKNEZIWSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h9,13,17,19-20,22-24,26-27,32-33H,5-8,10-12,14-16H2,1-4H3/t17-,19-,20+,22+,23-,24+,26+,27+,28+,29-,30+/m1/s1 516.31 BXGC0026613 n.a C36H54O8 QIMIRBUPDQBHAU-YWZQQOCASA-N COC(=O)[C@]1(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OC)C)C InChI=1S/C36H54O8/c1-21(37)43-25-20-32(5)26-12-11-23-24-19-31(3,4)15-17-36(24,30(40)42-10)18-16-33(23,6)34(26,7)14-13-27(32)35(8,29(39)41-9)28(25)44-22(2)38/h11,24-28H,12-20H2,1-10H3/t24-,25-,26+,27+,28-,32+,33+,34+,35-,36-/m0/s1 614.38 BXGC0026614 Jolkinoate A C24H34O5 NGGOVTJUPVNNNR-CLHRSZSESA-N CC(=O)O[C@]12C[C@@H]([C@@H]([C@@H]1/C=C(\C)/CC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)OC(=O)C)C InChI=1S/C24H34O5/c1-13-8-9-18-19(23(18,6)7)11-14(2)22(27)24(29-17(5)26)12-15(3)21(20(24)10-13)28-16(4)25/h10-11,15,18-21H,8-9,12H2,1-7H3/b13-10+,14-11+/t15-,18-,19+,20-,21-,24+/m0/s1 402.24 53355694 CHEMBL2315611 BXGC0026615 5-Methoxy-trans-dihydrodehydrodiconiferyl alcohol C21H26O7 FVHJOQIXLMDURD-MGPUTAFESA-N OCCCc1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H26O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h7-10,15,20,22-24H,4-6,11H2,1-3H3/t15-,20+/m0/s1 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol 390.17 56838440 BXGC0026616 n.a C27H42O4 QOLRLLFJMZLYQJ-BIUBDFMCSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@@H]1CC2=O)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21+,22-,24+,25+,26-,27-/m1/s1 430.31 BXGC0026617 Sieboldianoside A C64H104O30 PLQZZVHULIUSEV-IZTHVZRKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]( InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3 1352.66 57393816 CHEMBL1910842 BXGC0026618 CALANPHENANTHRENE A C16H16O4 LCZKDANPQVRFKB-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCc1c2c(OC)c(cc1)O InChI=1S/C16H16O4/c1-19-11-7-10-4-3-9-5-6-12(17)16(20-2)15(9)14(10)13(18)8-11/h5-8,17-18H,3-4H2,1-2H3 272.1 25243459 CHEMBL554588 BXGC0026619 Longitubanine A C10H16N2O4 NWUDALIQMUEQSX-UHFFFAOYSA-N CC1=CCOC1N=C(CCC(C(=O)O)N)O InChI=1S/C10H16N2O4/c1-6-4-5-16-9(6)12-8(13)3-2-7(11)10(14)15/h4,7,9H,2-3,5,11H2,1H3,(H,12,13)(H,14,15) 2-amino-5-[(3-methyl-2,5-dihydrofuran-2-yl)amino]-5-oxopentanoic acid 228.11 102377982 BXGC0026620 curdione C15H24O2 KDPFMRXIVDLQKX-NHFJXKHHSA-N C/C/1=C\CC[C@H](C)C(=O)C[C@H](C(=O)C1)C(C)C InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1 (3S,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione 236.18 6441391 CHEMBL113942 BXGC0026621 n.a C20H24O9 FPUXKXIZEIDQKW-UMQSVVRASA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@@]4(C2)[C@@H](OC3=O)C[C@H]([C@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9+,10+,11+,15+,17+,18-,19-,20-/m1/s1 408.14 BXGC0026622 (3beta,4alpha-Diphenylcyclobutane-1beta,2alpha-diyl)bis[(2,4-dihydroxyphenyl)methanone] C30H24O6 HQEMMMJDJZBZRJ-YVHASNINSA-N Oc1ccc(c(c1)O)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccccc1 InChI=1S/C30H24O6/c31-19-11-13-21(23(33)15-19)29(35)27-25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)28(27)30(36)22-14-12-20(32)16-24(22)34/h1-16,25-28,31-34H/t25-,26-,27+,28+/m0/s1 [(1R,2R,3S,4S)-2-(2,4-dihydroxybenzoyl)-3,4-diphenylcyclobutyl]-(2,4-dihydroxyphenyl)methanone 480.16 102228233 CHEMBL4171325 BXGC0026623 L-malate C4H6O5 BJEPYKJPYRNKOW-REOHCLBHSA-L [O-]C(=O)C[C@@H](C(=O)[O-])O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 (2S)-2-hydroxybutanedioate 132.01 5459792 50257204 BXGC0026624 nomilin glucoside C34H46O15 GIVMXHQLQAIYEX-OJVPXVCRSA-N OC[C@H]1O[C@@H](OC([C@]2(C)CC[C@H]3[C@@](C42O[C@H]4C(=O)O)(C)C(=O)C[C@@H]2[C@]3(C)[C@H](OC(=O)C)CC(=O)OC2(C)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O15/c1-15(36)45-21-12-22(38)48-30(2,3)19-11-20(37)33(6)18(32(19,21)5)7-9-31(4,34(33)27(49-34)28(42)43)26(16-8-10-44-14-16)47-29-25(41)24(40)23(39)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,39-41H,7,9,11-13H2,1-6H3,(H,42,43)/t17-,18-,19+,2 (1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid 694.28 3083017 BXGC0026625 11,19-Dideoxyfistularin-3 C31H30Br6N4O9 SYYVXQOWLOEXDU-TUXGATLDSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCOc1c(Br)cc(cc1Br)CCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O InChI=1S/C31H30Br6N4O9/c1-46-24-17(34)10-30(26(42)21(24)36)12-19(40-49-30)28(44)38-5-3-7-48-23-15(32)8-14(9-16(23)33)4-6-39-29(45)20-13-31(50-41-20)11-18(35)25(47-2)22(37)27(31)43/h8-11,26-27,42-43H,3-7,12-13H2,1-2H3,(H,38,44)(H,39,45)/t26-,27-,30+,31+/m0 (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide 1075.71 44587506 CHEMBL509471 BXGC0026626 Secogorgosterol C30H50O3 HEVOJXUNAUSRIF-BMYIKSCUSA-N OCC[C@]1(C)[C@H](CC[C@H]1[C@@H]1CC=C2[C@](C1=O)(C)CC[C@@H](C2)O)[C@@H]([C@H]1C[C@]1(C)[C@@H](C(C)C)C)C InChI=1S/C30H50O3/c1-18(2)20(4)30(7)17-26(30)19(3)24-10-11-25(29(24,6)14-15-31)23-9-8-21-16-22(32)12-13-28(21,5)27(23)33/h8,18-20,22-26,31-32H,9-17H2,1-7H3/t19-,20+,22-,23-,24+,25-,26+,28-,29+,30+/m0/s1 (2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one 458.38 386853 CHEMBL1984754 BXGC0026627 Gingerol C17H26O4 NLDDIKRKFXEWBK-AWEZNQCLSA-N CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one 294.18 442793 CHEMBL402978 BXGC0026628 3-Furfuryl 2-pyrrolecarboxylate C10H9NO3 CSYQMTPUTVJNPT-UHFFFAOYSA-N O=C(c1[nH]ccc1)OCc1ccoc1 InChI=1S/C10H9NO3/c12-10(9-2-1-4-11-9)14-7-8-3-5-13-6-8/h1-6,11H,7H2 furan-3-ylmethyl 1H-pyrrole-2-carboxylate 191.06 189695 BXGC0026629 Acetylcorynoline C23H23NO6 PUHCFWFODBLSAP-APKLWFBNSA-N CC(=O)OC1Cc2cc3OCOc3cc2[C@H]2C1(C)c1ccc3c(c1CN2C)OCO3 InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20?,22-,23?/m0/s1 409.15 5315913 BXGC0026630 Glycyrol C21H18O6 PVKQULHHWVQXLE-UHFFFAOYSA-N COc1cc2oc(=O)c3c(c2c(c1CC=C(C)C)O)oc1c3ccc(c1)O InChI=1S/C21H18O6/c1-10(2)4-6-13-14(25-3)9-16-18(19(13)23)20-17(21(24)27-16)12-7-5-11(22)8-15(12)26-20/h4-5,7-9,22-23H,6H2,1-3H3 1,9-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one 366.11 5317757 BXGC0026631 1-[(1R,2S,3S,4R)-2,3-Dimethyl-4-(2,4,5-Trimethoxyphenyl)Cyclobutyl]-2,4,5-Trimethoxybenzene C24H32O6 WCERJEZPIONOJU-NHCASCSRSA-N COc1cc(OC)c(cc1[C@@H]1[C@@H](C)[C@@H]([C@H]1c1cc(OC)c(cc1OC)OC)C)OC InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23-,24-/m0/s1 1-[(1R,2S,3S,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene 416.22 10341859 CHEMBL345432 BXGC0026632 cholesteryl butanoate C31H52O2 CKDZWMVGDHGMFR-UHFFFAOYSA-N CCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3 [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate 456.4 525278 BXGC0026633 corynoline C21H21NO5 IQUGPRHKZNCHGC-TYPHKJRUSA-N CN1Cc2c3OCOc3ccc2[C@@]2([C@H]1c1cc3OCOc3cc1C[C@@H]2O)C InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1 367.14 177014 CHEMBL4126384 BXGC0026634 n.a C28H32O6 WNZOVBCBFYFAQY-DPMNOVGYSA-N C=CC(c1c(O)cc(c2c1O[C@]13C[C@@H]4[C@H](C=C1C2=O)[C@@](C3=O)(CC=C(C)C)OC4(C)C)O)(C)C InChI=1S/C28H32O6/c1-8-25(4,5)21-19(30)12-18(29)20-22(31)16-11-15-17-13-28(16,33-23(20)21)24(32)27(15,10-9-14(2)3)34-26(17,6)7/h8-9,11-12,15,17,29-30H,1,10,13H2,2-7H3/t15-,17+,27+,28+/m0/s1 464.22 BXGC0026635 Desoxidodidrovaltrate C22H32O7 NCTAMOJSOIBQHX-RJSBPICXSA-N CC(CC(=O)OCC1=CO[C@H](C2C1CC(C2=C)OC(=O)C)OC(=O)CC(C)C)C InChI=1S/C22H32O7/c1-12(2)7-19(24)26-10-16-11-27-22(29-20(25)8-13(3)4)21-14(5)18(9-17(16)21)28-15(6)23/h11-13,17-18,21-22H,5,7-10H2,1-4,6H3/t17?,18?,21?,22-/m0/s1 [(1S)-6-acetyloxy-1-(3-methylbutanoyloxy)-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate 408.21 44149384 BXGC0026636 Taraxasterone C30H48O ZYOCVAPRXVCQQR-NGVMWHTRSA-N C=C1CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25-,27-,28+,29-,30-/m1/s1 (4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-2,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one 424.37 14485466 BXGC0026637 n.a C20H28O5 FFCNNRVCNZPRLJ-XCLYTLQZSA-N CC(CC(=O)O[C@H]1C/C=C(\C)/CC[C@@H]2[C@@H]([C@@H]3[C@]1(C)O3)OC(=O)C2=C)C InChI=1S/C20H28O5/c1-11(2)10-16(21)23-15-9-7-12(3)6-8-14-13(4)19(22)24-17(14)18-20(15,5)25-18/h7,11,14-15,17-18H,4,6,8-10H2,1-3,5H3/b12-7+/t14-,15-,17-,18+,20+/m0/s1 348.19 BXGC0026638 bruceoside E C31H42O16 QBIRRDDMFSFVGM-GFMYVBQSSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(C)C)(OC4)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H42O16/c1-10(2)5-16(33)47-22-24-30-9-43-31(24,28(41)42)25(39)21(38)23(30)29(4)7-13(17(34)11(3)12(29)6-15(30)46-26(22)40)44-27-20(37)19(36)18(35)14(8-32)45-27/h7,10-12,14-15,18-25,27,32,35-39H,5-6,8-9H2,1-4H3,(H,41,42)/t11-,12-,14+,15+,18+,19-, 670.25 3000803 BXGC0026639 n.a C28H32O16 OIZKUGTZYXEXES-PLFSFLTDSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(33)21(36)22(37)27(40-9)43-25-19(34)16(8-29)42-28(23(25)38)44-26-20(35)17-13(32)6-11(30)7-15(17)41-24(26)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,25,27-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22+,23+,25-,27-,28-/m0/s1 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 624.17 46217100 BXGC0026640 lobetyolin C20H28O8 MMMUDYVKKPDZHS-UHFFFAOYSA-N OCCCC=CC(C(C#CC#CC=CC)O)OC1OC(CO)C(C(C1O)O)O InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3 2-(1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol 396.18 372976 BXGC0026641 n.a C35H39NO8 ADJMLUIEQKXKBO-TWZSNYNYSA-N CC(=O)O[C@H]1C(=C)[C@H](C[C@@H]2C[C@@H]2/C=C(/C[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C)OC(=O)c1cccnc1 InChI=1S/C35H39NO8/c1-20-14-27-15-28(27)16-29(42-34(40)26-12-9-13-36-19-26)22(3)32(41-23(4)37)30-31(43-33(39)25-10-7-6-8-11-25)21(2)18-35(30,17-20)44-24(5)38/h6-14,19,21,27-32H,3,15-18H2,1-2,4-5H3/b20-14+/t21-,27-,28-,29-,30+,31-,32-,35+/m0/s1 601.27 BXGC0026642 21642-98-8 C7H6N2O2 MWGIDWPSRDMIQN-UHFFFAOYSA-N COc1ccnc(c1C#N)O InChI=1S/C7H6N2O2/c1-11-6-2-3-9-7(10)5(6)4-8/h2-3H,1H3,(H,9,10) 4-methoxy-2-oxo-1H-pyridine-3-carbonitrile 150.04 2786702 CHEMBL350154 BXGC0026643 2-(methoxymethyl)aniline C8H11NO ZHERWZMAGGWSIX-UHFFFAOYSA-N COCc1ccccc1N InChI=1S/C8H11NO/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3 2-(methoxymethyl)aniline 137.08 12334306 BXGC0026644 zeinoxanthin C40H56O NBZANZVJRKXVBH-NHWXEJKLSA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=CCCC1(C)C)C)\C)\C)/C)/C)C InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/ (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 552.43 5281234 BXGC0026645 (3S)-sativanone C16H14O4 INYISIYHXQDCPK-CQSZACIVSA-N COc1ccc(cc1)[C@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C16H14O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-8,14,17H,9H2,1H3/t14-/m1/s1 (3S)-7-hydroxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 270.09 46881075 CHEMBL1087010 BXGC0026646 5-INDANOL C9H10O PEHSSTUGJUBZBI-UHFFFAOYSA-N Oc1ccc2c(c1)CCC2 InChI=1S/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2 2,3-dihydro-1H-inden-5-ol 134.07 15118 CHEMBL3218378 BXGC0026647 HETISINE C20H27NO3 PIWJSAMCEMZIDO-UTABCNODSA-N O[C@H]1C[C@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@@H]3C[C@]12[C@H]5[C@H](O)[C@H](C([C@H]41)O)C(=C)C2 InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/t9-,10-,11-,12+,13?,14+,15+,16+,17+,18+,19-,20-/m0/s1 329.2 101930091 BXGC0026648 (1S,2R,4R,8S)-2-(beta-D-Glucopyranosyloxy)-p-menthane-8,9-diol C16H30O8 SNALOKSNSOHGKY-BJMGCPOCSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](CC[C@@H]2C)[C@@](CO)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3/t8-,9+,10+,11+,12+,13-,14+,15+,16+/m0/s1 (2R,3R,4S,5S,6R)-2-[(1R,2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 350.19 11727818 BXGC0026649 Epiruilopeziol C19H30O YTFRXRQSUHJCSH-BPCAWRKVSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(O)CCC1)C InChI=1S/C19H30O/c1-13-11-19-10-7-15-17(2,8-4-9-18(15,3)20)16(19)6-5-14(13)12-19/h14-16,20H,1,4-12H2,2-3H3/t14-,15+,16+,17-,18+,19-/m1/s1 274.23 71528822 BXGC0026650 n.a C22H32O3 PVPNUXOUIRDIRV-XKMWMVSFSA-N CC(=O)O[C@@H]1CC/C(=C/C[C@@H]2[C@](C/C=C/1\C)(C)C(=O)C[C@@H]2C(=C)C)/C InChI=1S/C22H32O3/c1-14(2)18-13-21(24)22(6)12-11-16(4)20(25-17(5)23)10-8-15(3)7-9-19(18)22/h7,11,18-20H,1,8-10,12-13H2,2-6H3/b15-7+,16-11+/t18-,19+,20-,22-/m1/s1 344.24 BXGC0026651 O2-Natafuranamine C35H48N2O6 OMPGPMBHVLLRMF-FGCNPPJOSA-N CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3([C@@]2(C)C[C@H]([C@@H]3[C@@H](N(C)C)C)O)C)C[C@@]23[C@@H]1[C@]1(C)CO[C@H]([C@H]3O2)[C@@H]1N=C(c1ccccc1)O InChI=1S/C35H48N2O6/c1-19(37(6)7)26-24(39)17-34(5)23-15-25(42-20(2)38)28-32(3)18-41-27(29(32)36-31(40)21-11-9-8-10-12-21)30-35(28,43-30)16-22(23)13-14-33(26,34)4/h8-13,19,23-30,39H,14-18H2,1-7H3,(H,36,40)/t19-,23+,24+,25-,26-,27-,28-,29-,30+,32-,33+,34-,3 592.35 53319040 50335584 CHEMBL1651042 BXGC0026652 2-Methoxy-4-(2-propenyl)phenyl 6-O-galloyl-beta-D-glucopyranoside C23H26O11 MXIGGCCKAQLWPD-OXUVVOBNSA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H26O11/c1-3-4-11-5-6-15(16(7-11)31-2)33-23-21(29)20(28)19(27)17(34-23)10-32-22(30)12-8-13(24)18(26)14(25)9-12/h3,5-9,17,19-21,23-29H,1,4,10H2,2H3/t17-,19-,20+,21-,23-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 478.15 44583693 CHEMBL495649 BXGC0026653 n.a C51H90O7 JCLYMCVRBRHEHI-PWRXEZPCSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CC[C@]3([C@@H]4CC[C@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37- 814.67 BXGC0026654 patchouli alcohol C15H26O GGHMUJBZYLPWFD-CUZKYEQNSA-N C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1 222.2 10955174 BXGC0026655 1,2,3-Trihydroxy-Anthraquinone C14H8O5 AHKDJQYHVWSRLT-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H 1,2,3-trihydroxyanthracene-9,10-dione 256.04 11768 50400184 CHEMBL192032 BXGC0026656 Hyoscyamine C17H23NO3 RKUNBYITZUJHSG-LGGPCSOHSA-N OC[C@H](c1ccccc1)C(=O)OC1CC2CCC(C1)N2C InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-3-hydroxy-2-phenylpropanoate 289.17 64692 BXGC0026657 (S)-(+)-3-Methyl-1-pentanol C6H14O IWTBVKIGCDZRPL-LURJTMIESA-N OCC[C@H](CC)C InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3/t6-/m0/s1 (3S)-3-methylpentan-1-ol 102.1 641003 BXGC0026658 (E)-3-Phenyl-N-(2-Phenylethyl)Prop-2-Enamide C17H17NO BOSUEWCVNFFBGV-VAWYXSNFSA-N OC(=NCCc1ccccc1)/C=C/c1ccccc1 InChI=1S/C17H17NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,18,19)/b12-11+ (E)-3-phenyl-N-(2-phenylethyl)prop-2-enamide 251.13 795855 58170 CHEMBL1305393 BXGC0026659 n.a C41H68O13 UUPUEDUABCUXQM-SLYFPBAESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O13/c1-36(2)13-14-41(20-44)22(15-36)21-7-8-26-37(3)11-10-28(38(4,19-43)25(37)9-12-39(26,5)40(21,6)16-27(41)46)53-35-33(29(47)23(45)18-51-35)54-34-32(50)31(49)30(48)24(17-42)52-34/h7,22-35,42-50H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28-,29- 768.47 BXGC0026660 n.a C14H18O8 MSQSKCGHEBBXTE-DIACKHNESA-N OC[C@H]1O[C@@H](OC(=O)c2cc(C)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O8/c1-6-2-3-8(16)7(4-6)13(20)22-14-12(19)11(18)10(17)9(5-15)21-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1 314.1 BXGC0026661 n.a C15H22O2 AAVGOORHZRJMPA-JFCLYLFASA-N OC/C(=C\CC/C(=C/CCc1cocc1)/C)/C InChI=1S/C15H22O2/c1-13(5-3-7-14(2)11-16)6-4-8-15-9-10-17-12-15/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3/b13-6+,14-7- 234.16 BXGC0026662 propionic anhydride C6H10O3 WYVAMUWZEOHJOQ-UHFFFAOYSA-N CCC(=O)OC(=O)CC InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3 propanoyl propanoate 130.06 31263 CHEMBL3186472 BXGC0026663 (2R,2'R,4beta)-3,3',4,4'-Tetrahydro-2alpha,2'alpha-bis(3,4-dihydroxyphenyl)-4'beta-(benzylthio)-4,8'-bi(2H-1-benzopyran)-3alpha,3'alpha,5,5',7,7'-hexol C37H32O12S OKJLVCMLZQNHPB-JYBJKFQYSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2SCc1ccccc1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C37H32O12S/c38-19-12-24(43)28-27(13-19)48-34(17-6-8-20(39)22(41)10-17)32(46)31(28)29-25(44)14-26(45)30-36(29)49-35(18-7-9-21(40)23(42)11-18)33(47)37(30)50-15-16-4-2-1-3-5-16/h1-14,31-35,37-47H,15H2/t31-,32-,33+,34-,35-,37+/m1/s1 (2R,3S,4S)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 700.16 10372558 BXGC0026664 Gnetucleistol D C15H14O4 CFQSTARVCGBYNJ-NSCUHMNNSA-N COc1cc(O)ccc1/C=C/c1cc(O)cc(c1)O InChI=1S/C15H14O4/c1-19-15-9-12(16)5-4-11(15)3-2-10-6-13(17)8-14(18)7-10/h2-9,16-18H,1H3/b3-2+ 5-[(E)-2-(4-hydroxy-2-methoxyphenyl)ethenyl]benzene-1,3-diol 258.09 44419358 50193668 CHEMBL219050 BXGC0026665 Octadecyl 1-(3',4'-Dihydroxyphenyl)Propenate C27H44O4 QYVZEPLDLPYECM-XUTLUUPISA-N CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)21-19-24-18-20-25(28)26(29)23-24/h18-21,23,28-29H,2-17,22H2,1H3/b21-19+ octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 432.32 5320237 CHEMBL471797 BXGC0026666 3,4'-Dihydroxy-3',4,5-Trimethoxybibenzyl C17H20O5 UTXKXSRRVOYQSF-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)O)cc(c1OC)O InChI=1S/C17H20O5/c1-20-15-9-11(6-7-13(15)18)4-5-12-8-14(19)17(22-3)16(10-12)21-2/h6-10,18-19H,4-5H2,1-3H3 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,3-dimethoxyphenol 304.13 86024947 CHEMBL3337992 BXGC0026667 n.a C14H18O HCGLSNXCQRJVMY-RISCZKNCSA-N C[C@]12CC[C@H](CC2=CC(=O)C=C1)C(=C)C InChI=1S/C14H18O/c1-10(2)11-4-6-14(3)7-5-13(15)9-12(14)8-11/h5,7,9,11H,1,4,6,8H2,2-3H3/t11-,14+/m1/s1 (4aS,7R)-4a-methyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-one 202.14 15726782 CHEMBL2271429 BXGC0026668 n.a C30H52Br2O6 HQWJZHVIHPJUEI-WCBNQFHPSA-N Br[C@@H]1CC[C@@]2([C@H](OC1(C)C)CC[C@@]1([C@@H](O2)CC[C@@H](O1)[C@@](CC[C@@H]1OC(C)(C)[C@@H](CC[C@]1(C)O)Br)(O)C)C)C InChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27+,28-,29-,30-/m1/s1 666.21 BXGC0026669 3a,4,7,7a-Tetrahydroinden C9H14 RRXKRASYPHSAPJ-UHFFFAOYSA-N C1CCC2C(C1)C=CC2 InChI=1S/C9H14/c1-2-5-9-7-3-6-8(9)4-1/h3,6,8-9H,1-2,4-5,7H2 3a,4,5,6,7,7a-hexahydro-1H-indene 122.11 556734 BXGC0026670 3-[6-O-(alpha-L-Rhamnopyranosyl)-3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]-4',5,7-trihydroxyflavone C33H40O20 YLXNSBXEVNSFCW-QWOPPWSESA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O20/c1-10-19(38)23(42)25(44)31(48-10)47-9-17-21(40)29(52-32-26(45)24(43)20(39)16(8-34)50-32)27(46)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 756.21 56678971 CHEMBL1835852 BXGC0026671 n.a C28H32O16 FMZXFFXOKZSIMV-AVWYWGRRSA-N COc1ccc(cc1O)c1oc2cc(O[C@H]3O[C@@H](CO[C@H]4O[C@@H](C)[C@@H]([C@H]([C@@H]4O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)cc(c2c(=O)c1O)O InChI=1S/C28H32O16/c1-9-18(31)21(34)24(37)27(41-9)40-8-16-19(32)22(35)25(38)28(44-16)42-11-6-13(30)17-15(7-11)43-26(23(36)20(17)33)10-3-4-14(39-2)12(29)5-10/h3-7,9,16,18-19,21-22,24-25,27-32,34-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,24-,25-,27-,28-/m0/s1 624.17 BXGC0026672 Gomisin F C28H34O9 ZIBVHHLTJKYXEB-NTEUORMPSA-N C/C=C(/C(=O)OC1c2cc3OCOc3c(c2c2c(CC(C1(C)O)C)cc(c(c2OC)OC)OC)OC)\C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-19-23(36-13-35-19)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-18(31-5)22(32-6)24(20)33-7/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+ 514.22 5364583 BXGC0026673 cis-(+)-7,8-dimethoxymyrtopsine C17H21NO6 UFSDNXBDTQSQFM-SWLSCSKDSA-N COc1c2c(O[C@H]([C@H]2O)C(O)(C)C)nc2c1ccc(c2OC)OC InChI=1S/C17H21NO6/c1-17(2,20)15-12(19)10-13(22-4)8-6-7-9(21-3)14(23-5)11(8)18-16(10)24-15/h6-7,12,15,19-20H,1-5H3/t12-,15+/m0/s1 (2R,3S)-2-(2-hydroxypropan-2-yl)-4,7,8-trimethoxy-2,3-dihydrofuro[2,3-b]quinolin-3-ol 335.14 16062333 CHEMBL463651 BXGC0026674 Gelsebamine C14H25NO3 GDLVNWBONOJNFR-IEECTRCBSA-N OC[C@@H]1[C@@H](C)C[C@H]2[C@@H]1[C@H](CN(CC)CC)C(=O)O2 InChI=1S/C14H25NO3/c1-4-15(5-2)7-10-13-11(8-16)9(3)6-12(13)18-14(10)17/h9-13,16H,4-8H2,1-3H3/t9-,10-,11+,12-,13+/m0/s1 (3R,3aS,4R,5S,6aS)-3-(diethylaminomethyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one 255.18 16086588 CHEMBL503405 BXGC0026675 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate C39H44O18 CWJDZOMEXBVUKZ-IPMPBZIISA-N OC[C@H]1O[C@@H](C2Cc3c(C=C2OC)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H44O18/c1-50-24-14-25-20(22(42)13-23(54-25)18-5-7-19(41)8-6-18)12-21(24)37-38(35(48)32(45)28(15-40)55-37)57-39-36(49)34(47)33(46)29(56-39)16-53-30(43)9-4-17-10-26(51-2)31(44)27(11-17)52-3/h4-11,13-14,21,28-29,32-41,44-49H,12,15-16H2,1-3H3/b9-4 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)-7-methoxy-4-oxo-5,6-dihydrochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 800.25 5321319 BXGC0026676 Gibberellin A5 C19H22O5 ZOWHLBOPCIHIHW-LBFPLWDISA-N OC(=O)[C@H]1[C@H]2C3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC=C[C@]2(C)C(=O)O3 InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16+,17+,18+,19?/m1/s1 330.15 5317584 BXGC0026677 4-methylpiperidine C6H13N UZOFELREXGAFOI-UHFFFAOYSA-N CC1CCNCC1 InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3 4-methylpiperidine 99.1 69381 CHEMBL21533 BXGC0026678 1-HEPTENE C7H14 ZGEGCLOFRBLKSE-UHFFFAOYSA-N CCCCCC=C InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3 hept-1-ene 98.11 11610 BXGC0026679 Z-Astringin C20H22O9 PERPNFLGJXUDDW-BUFXCDORSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C\c3ccc(c(c3)O)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 406.13 16040016 CHEMBL469920 BXGC0026680 3,3',4,4'-Tetra-O-methylellagic acid C18H14O8 UPDMQTYYPHMZOD-UHFFFAOYSA-N COc1c(OC)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OC)OC InChI=1S/C18H14O8/c1-21-9-5-7-11-12-8(18(20)25-15(11)13(9)23-3)6-10(22-2)14(24-4)16(12)26-17(7)19/h5-6H,1-4H3 358.07 12313147 BXGC0026681 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One;Hydrate C27H30O16.H2O PGHSKTKIQIBATG-ZAAWVBGYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O InChI=1S/C27H30O16.H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;/m0./s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;hydrate 610.15 45479757 CHEMBL1883743 BXGC0026682 n.a C21H17NO7 FMVWGBPQFBTAOW-UHFFFAOYSA-N COc1cc2c(c(c1OC)OC)C(=O)c1c3c2c2OCOc2c(c3ccn1)OC InChI=1S/C21H17NO7/c1-24-11-7-10-13-12-9(17(25-2)21-20(13)28-8-29-21)5-6-22-15(12)16(23)14(10)19(27-4)18(11)26-3/h5-7H,8H2,1-4H3 395.1 BXGC0026683 (1R,2S,4S,8S)-p-Menthane-1,2,8,9-tetrol C10H20O4 QEFNQQRVZDFDIJ-AXTSPUMRSA-N OC[C@]([C@H]1CC[C@@]([C@H](C1)O)(C)O)(O)C InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9+,10+/m0/s1 (1R,2S,4S)-4-[(2S)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 204.14 92288760 BXGC0026684 anacrotine C18H25NO6 NPYPUYCITBTPSF-TZCAYXSXSA-N C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)[C@H](O)C3 InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1 351.17 5281720 BXGC0026685 (3E,7E)-2alpha,10beta,13alpha,20-Tetraacetoxy-5alpha-hydroxy-3,8-secotaxa-3,7,11-triene-9-one C28H38O10 GENZOPXHIRNHCL-GMRVMXMKSA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](C(=O)/C(=C/C[C@@H]1O)/C)OC(=O)C)C InChI=1S/C28H38O10/c1-14-9-10-22(33)20(13-35-16(3)29)11-24(37-18(5)31)21-12-23(36-17(4)30)15(2)25(28(21,7)8)27(26(14)34)38-19(6)32/h9,11,21-24,27,33H,10,12-13H2,1-8H3/b14-9+,20-11+/t21-,22-,23-,24-,27+/m0/s1 [(1R,2S,3E,5S,7E,10R,13S)-2,10,13-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-9-oxo-4-bicyclo[9.3.1]pentadeca-3,7,11-trienyl]methyl acetate 534.25 100959012 BXGC0026686 Jiofuran C9H12O4 RMJMFPNPBUGUMP-HFHMMWAZSA-N OCC[C@@H]1c2cocc2[C@H]([C@H]1O)O InChI=1S/C9H12O4/c10-2-1-5-6-3-13-4-7(6)9(12)8(5)11/h3-5,8-12H,1-2H2/t5-,8+,9-/m1/s1 (4R,5S,6R)-6-(2-hydroxyethyl)-5,6-dihydro-4H-cyclopenta[c]furan-4,5-diol 184.07 5318702 BXGC0026687 Artocommunol CA C26H24O6 MWXGNEFXTSBFQH-UHFFFAOYSA-N COc1ccc2c(c1)OC(c1c2oc2c3C=CC(Oc3cc(c2c1=O)O)(C)C)C=C(C)C InChI=1S/C26H24O6/c1-13(2)10-20-22-23(28)21-17(27)12-19-16(8-9-26(3,4)32-19)24(21)31-25(22)15-7-6-14(29-5)11-18(15)30-20/h6-12,20,27H,1-5H3 432.16 44258670 BXGC0026688 n.a C15H10O7 ABUIAOWZMATLQK-CABCVRRESA-N Oc1ccc2c(c1)O[C@H]1[C@@]2(O)C(=O)c2c(O1)cc(cc2O)O InChI=1S/C15H10O7/c16-6-1-2-8-10(4-6)21-14-15(8,20)13(19)12-9(18)3-7(17)5-11(12)22-14/h1-5,14,16-18,20H/t14-,15+/m1/s1 302.04 BXGC0026689 7-Fernene C30H50 NYHSEYGDWZMIEZ-NFNBTVLPSA-N CC(C1CC[C@@H]2C1(C)CC[C@]1(C2(C)CCC2C1=CCC1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h11,20-22,24-25H,9-10,12-19H2,1-8H3/t21?,22?,24?,25-,27-,28?,29-,30?/m1/s1 (5aS,11aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene 410.39 5317336 BXGC0026690 n.a C21H22O5 RETRVWFVEFCGOK-TWGQIWQCSA-N COc1c(/C=C\C(=O)c2ccc(c(c2)CC=C(C)C)O)ccc(c1O)O InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3/b9-6- 354.15 BXGC0026691 Euscaphic Acid C C30H46O5 FJBWUBWZSSBDEN-XVNGACRRSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2C=C[C@@]23[C@]1(CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)C2)C InChI=1S/C30H46O5/c1-17-7-11-28(23(33)34)13-14-30-16-29(30,22(28)27(17,6)35)12-9-20-25(4)15-18(31)21(32)24(2,3)19(25)8-10-26(20,30)5/h9,12,17-22,31-32,35H,7-8,10-11,13-16H2,1-6H3,(H,33,34)/t17-,18-,19+,20-,21-,22-,25+,26-,27-,28+,29-,30-/m1/s1 486.33 49831542 CHEMBL1270356 BXGC0026692 Berfussinol C12H16O6 YGUTYWCRKWUWOT-MRVPVSSYSA-N COC(=O)[C@@H](c1cc(OC)c(c(c1)OC)O)CO InChI=1S/C12H16O6/c1-16-9-4-7(5-10(17-2)11(9)14)8(6-13)12(15)18-3/h4-5,8,13-14H,6H2,1-3H3/t8-/m1/s1 methyl (2S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)propanoate 256.09 54586911 CHEMBL1760595 BXGC0026693 n.a C43H72O13 JVUSSFLOGJOFHV-BGYKETSFSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C)O InChI=1S/C43H72O13/c1-21-29(47)34(56-36-32(50)31(49)30(48)25(19-44)54-36)33(51)37(53-21)55-28-11-12-40(6)26(39(28,4)5)10-13-41(7)35(40)24(52-9)16-22-23-17-38(2,3)14-15-43(23,20-45)27(46)18-42(22,41)8/h16,21,23-37,44-51H,10-15,17-20H2,1-9H3/t21-,23+,24-,25 796.5 127053419 CHEMBL3792557 BXGC0026694 tricrozarin A C13H10O8 RKJCLPSFLUKWQY-UHFFFAOYSA-N COC1=C(OC)C(=O)c2c(C1=O)c(O)c1c(c2O)OCO1 InChI=1S/C13H10O8/c1-18-10-6(14)4-5(7(15)11(10)19-2)9(17)13-12(8(4)16)20-3-21-13/h16-17H,3H2,1-2H3 4,9-dihydroxy-6,7-dimethoxybenzo[f][1,3]benzodioxole-5,8-dione 294.04 129974 CHEMBL477887 BXGC0026695 Kanzonol P C22H24O5 ZCGOJWAIXQAUMW-KSFYIVLOSA-N COc1c2c(OC[C@@H]3[C@H]2Oc2c3ccc(c2)O)cc(c1CC=C(C)C)OC InChI=1S/C22H24O5/c1-12(2)5-7-15-17(24-3)10-19-20(21(15)25-4)22-16(11-26-19)14-8-6-13(23)9-18(14)27-22/h5-6,8-10,16,22-23H,7,11H2,1-4H3/t16-,22+/m0/s1 (6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol 368.16 70698146 BXGC0026696 4,5,6,7,8-pentamethoxyfuroquinoline C16H17NO6 ATNODOVGBPPUGB-UHFFFAOYSA-N COc1c(OC)c2nc3occc3c(c2c(c1OC)OC)OC InChI=1S/C16H17NO6/c1-18-11-8-6-7-23-16(8)17-10-9(11)12(19-2)14(21-4)15(22-5)13(10)20-3/h6-7H,1-5H3 319.11 10381260 CHEMBL513443 BXGC0026697 lanatoside A C49H76O19 YFGQJKBUXPKSAW-XBBQASNWSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)OC2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27- [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy- 968.5 5284580 BXGC0026698 2-Hydroxyethyl Prop-2-Enoate C5H8O3 OMIGHNLMNHATMP-UHFFFAOYSA-N OCCOC(=O)C=C InChI=1S/C5H8O3/c1-2-5(7)8-4-3-6/h2,6H,1,3-4H2 2-hydroxyethyl prop-2-enoate 116.05 13165 CHEMBL1330518 BXGC0026699 furohyperforin C35H52O5 SUOQGZCCNGMYHT-WYSBIKLGSA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C(=O)[C@]1(C(=O)C(C)C)C(=O)C(=C3O[C@@H](C2)C(O)(C)C)CC=C(C)C)C InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3/t25-,27-,33+,34-,35-/m0/s1 552.38 11800844 CHEMBL3581588 BXGC0026700 donnaienin C35H64O8 JTTZQARJVXNGRN-PSLIAIELSA-N CCCCCCCCCCCCCC[C@@H]([C@@H]1C[C@H]([C@H](O1)[C@H](CC[C@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-30(38)33-25-32(40)34(43-33)31(39)22-21-28(36)18-15-14-16-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28-,29+,30-,31-,32+,33-,34+/m0/s1 612.46 21600039 CHEMBL443448 BXGC0026701 n.a C52H86O22 AIRVJEHJSLWBFB-KJWUCAOFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H86O22/c1-47(2)13-14-52(22-56)24(15-47)23-7-8-30-48(3)11-10-32(49(4,21-55)29(48)9-12-50(30,5)51(23,6)16-31(52)58)72-45-41(74-44-40(66)37(63)34(60)26(17-53)69-44)36(62)28(20-68-45)71-46-42(38(64)35(61)27(18-54)70-46)73-43-39(65)33(59)25(57)19-6 1062.56 BXGC0026702 Daidzein 4'-O-glucoside C21H20O9 FIENOOOOPYEDMI-SATZSMTESA-N OCC1O[C@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)O)C(C([C@H]1O)O)O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-4-1-10(2-5-12)14-9-28-15-7-11(23)3-6-13(15)17(14)24/h1-7,9,16,18-23,25-27H,8H2/t16?,18-,19?,20?,21-/m0/s1 7-hydroxy-3-[4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 416.11 44257217 BXGC0026703 Curcumadione C15H22O2 JWUVBGKPYDWLJC-NSHDSACASA-N CC(=O)CCC1=CCC(=C(C)C)C(=O)C[C@@H]1C InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h7,11H,5-6,8-9H2,1-4H3/t11-/m0/s1 (6S)-6-methyl-5-(3-oxobutyl)-2-propan-2-ylidenecyclohept-4-en-1-one 234.16 21769417 BXGC0026704 n.a C14H18O3 DVTGOUULAGTLMM-REAQECSSSA-N O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)C(=C2)C(=O)C)C)C InChI=1S/C14H18O3/c1-8-4-5-12(16)11-6-13(17)10(9(2)15)7-14(8,11)3/h6-8,12,16H,4-5H2,1-3H3/t8-,12+,14+/m0/s1 (4aS,5S,8R)-3-acetyl-8-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one 234.13 90683034 CHEMBL3298263 BXGC0026705 n.a C20H32O5 OYUMNEJRJPISJI-ZAPIXYCPSA-N OC(=O)C[C@@H](CC[C@H]1C(=C)[C@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C InChI=1S/C20H32O5/c1-12(10-17(22)23)6-7-14-13(2)15(21)11-16-19(14,3)8-5-9-20(16,4)18(24)25/h12,14-16,21H,2,5-11H2,1,3-4H3,(H,22,23)(H,24,25)/t12-,14+,15-,16-,19-,20-/m1/s1 352.22 BXGC0026706 Tamsulosin C20H28N2O5S.ClH ZZIZZTHXZRDOFM-XFULWGLBSA-N CCOc1ccccc1OCCN[C@@H](Cc1ccc(c(c1)S(=O)(=O)N)OC)C.Cl InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride 408.17 5362376 CHEMBL1200914 BXGC0026707 n.a C37H52O3 QTSNHJFHQLIOGA-DHQJAVBNSA-N OC[C@@]1(C)CC[C@]2([C@H](C1)[C@]1(C)CC=C3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)OC(=O)c3ccccc3)[C@@]1(CC2)C)C InChI=1S/C37H52O3/c1-32(2)28-14-13-27-26(35(28,5)17-16-30(32)40-31(39)25-11-9-8-10-12-25)15-18-37(7)29-23-33(3,24-38)19-20-34(29,4)21-22-36(27,37)6/h8-13,15,28-30,38H,14,16-24H2,1-7H3/t28-,29-,30-,33-,34+,35+,36-,37-/m0/s1 544.39 BXGC0026708 vina-ginsenoside R2 C43H72O15 URPKGNJHPFKECW-MCQXXECASA-N CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C43H72O15/c1-20(44)53-19-25-31(49)32(50)34(57-36-33(51)30(48)23(46)18-54-36)37(56-25)55-24-17-42(8)26(40(6)13-11-27(47)38(2,3)35(24)40)16-22(45)29-21(10-14-41(29,42)7)43(9)15-12-28(58-43)39(4,5)52/h21-37,45-52H,10-19H2,1-9H3/t21-,22+,23+,24-,25+, [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2 828.49 44593678 CHEMBL448234 BXGC0026709 (s)-3-amino-3-phenylpropionic acid C9H11NO2 UJOYFRCOTPUKAK-QMMMGPOBSA-N N[C@H](c1ccccc1)CC(=O)O InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 (3S)-3-azaniumyl-3-phenylpropanoate 165.08 686704 SFE BXGC0026710 Dendrotrifidic acid C18H24O3 HQHIHSWDBHBMOJ-MAVJXHJTSA-N C=C[C@H](C#CC#CC/C=C\CCCCCCCC(=O)O)O InChI=1S/C18H24O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h2-3,5,17,19H,1,4,6-8,10,12,14,16H2,(H,20,21)/b5-3-/t17-/m1/s1 288.17 129695685 BXGC0026711 Obacunone C26H30O7 MAYJEFRPIKEYBL-DKBZVKCESA-N O=C1C=C[C@]2(C(C(O1)(C)C)CC(=O)[C@@]1(C2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15?,16?,19-,20+,23+,24-,25-,26+/m0/s1 454.2 11331977 BXGC0026712 Dihydromyricetin C15H12O8 KJXSIXMJHKAJOD-CABCVRRESA-N Oc1cc2O[C@@H](c3cc(O)c(c(c3)O)O)[C@@H](C(=O)c2c(c1)O)O InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m1/s1 (2S,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one 320.05 12306070 BXGC0026713 Xerophilusin J C22H30O8 WASCTSNYBVCLTC-KJHKCAEZSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31C(O)O[C@@]([C@H]2O)([C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)C2=O)O)(C)C InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-14,16-18,25-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,17-,18?,20-,21-,22-/m0/s1 422.19 11133622 BXGC0026714 LYCERNUIC ACID D C30H50O6 ORVFBSHSHRRDSR-DEIFGSSYSA-N O[C@H]1C[C@@H]2[C@]([C@@H]3[C@]1(O)C[C@]1(C)CC[C@@H]4[C@]([C@H]1CC3)(C)CC[C@@H]([C@]4(C)C(=O)O)O)(C)CC[C@H](C2(C)C)O InChI=1S/C30H50O6/c1-25(2)20-15-23(33)30(36)16-26(3)12-9-18-27(4,14-11-22(32)29(18,6)24(34)35)17(26)7-8-19(30)28(20,5)13-10-21(25)31/h17-23,31-33,36H,7-16H2,1-6H3,(H,34,35)/t17-,18+,19+,20-,21+,22-,23-,26-,27+,28+,29+,30+/m0/s1 506.36 11113905 CHEMBL451997 BXGC0026715 carpesterol C37H54O4 PQWWCRLPWBAFIP-PRQOAQHDSA-N CC[C@@H](C(C)C)C[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC(=O)[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)OC(=O)c1ccccc1)C)O InChI=1S/C37H54O4/c1-8-25(22(2)3)20-31(38)23(4)28-14-15-29-27-21-32(39)34-24(5)33(41-35(40)26-12-10-9-11-13-26)17-19-37(34,7)30(27)16-18-36(28,29)6/h9-13,21-25,28-31,33-34,38H,8,14-20H2,1-7H3/t23-,24+,25+,28+,29-,30-,31+,33-,34+,36+,37+/m0/s1 [(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-4,10,13-trimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate 562.4 21155918 CHEMBL447731 BXGC0026716 Caloxanthone C28H28O6 NOGPWNDHSHIXIK-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c3OC(C)(C)C=Cc3cc1c2=O)O)C InChI=1S/C28H28O6/c1-14(2)7-8-17-24-16(10-12-28(5,6)34-24)20(29)19-21(30)18-13-15-9-11-27(3,4)33-23(15)22(31)26(18)32-25(17)19/h7,9-13,29,31H,8H2,1-6H3 460.19 15292596 BXGC0026717 n.a C42H62O15 NVPPTQRKNPFNKS-JRDXKSPOSA-N O[C@@H]1[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H](O[C@H]2CC(C)(C)[C@H]3[C@@](C2)(C)[C@H]2C=CC4=C5C[C@@](C)(CC[C@]5(CC[C@@]4([C@]2(CC3)C)C)C)C(=O)O)O[C@@H]([C@@H]1O)C(=O)O InChI=1S/C42H62O15/c1-37(2)16-19(54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49)17-40(5)22(37)10-11-42(7)23(40)9-8-20-21-18-39(4,36(52)53)13-12-38(21,3)14-15-41(20,42)6/h8-9,19,22-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H 806.41 BXGC0026718 n.a C41H66O16S JTWVMELOPRBCGZ-YBYNYKSVSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COS(=O)(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CO[C@]1(C3)[C@@H]2[C@@](C)(O)[C@@H](CO1)C=C(C)C)C)C InChI=1S/C41H66O16S/c1-20(2)14-21-16-51-41-18-40(19-52-41)22(33(41)39(21,7)47)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)56-35-31(46)32(29(44)24(55-35)17-53-58(48,49)50)57-34-30(45)28(43)23(15-42)54-34/h14,21-35,42-47H,8-13,15-19H2,1-7H3,(H,48,49, 846.41 BXGC0026719 n.a C21H30O6 QMSZDYMSZDFCPW-BUMIZOCXSA-N C/C=C(\C(=O)O[C@H]1C[C@H](O[C@]1(C)c1ccc(c(c1O)O)C)C(OC)(C)C)/C InChI=1S/C21H30O6/c1-8-12(2)19(24)26-16-11-15(20(4,5)25-7)27-21(16,6)14-10-9-13(3)17(22)18(14)23/h8-10,15-16,22-23H,11H2,1-7H3/b12-8-/t15-,16-,21+/m0/s1 378.2 BXGC0026720 hythiemoside B C28H46O9 POOFTLXTGZSZGA-AUNXJCHXSA-N OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C InChI=1S/C28H46O9/c1-15(31)35-21(14-30)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29-30,32-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20-,21+,22-,23+,24-,25+,27+,28+/m1/s1 [(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate 526.31 11203296 BXGC0026721 Licoricesaponine K2 C42H62O16 IPBGQSWRSQPGCF-PIOCFCGTSA-N OC[C@@]1(C)[C@H](CC[C@]2(C1CC[C@@]1(C2C=CC2=C3[C@](CCC12C)(C)CC[C@](C3)(C)C(=O)O)C)C)O[C@@H]1O[C@H](C(=O)O)C([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H, (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 822.4 11968702 BXGC0026722 Uralsaponin W C42H62O15 BBTZPUQIJXVLFI-HXBRCTIJSA-N O=C[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C InChI=1S/C42H62O15/c1-37(2)22-8-11-42(7)32(21(44)16-19-20-17-38(3,18-43)12-13-39(20,4)14-15-41(19,42)6)40(22,5)10-9-23(37)54-36-31(27(48)26(47)30(56-36)34(52)53)57-35-28(49)24(45)25(46)29(55-35)33(50)51/h16,18,20,22-32,35-36,45-49H,8-15,17H2,1-7H3,(H,50,5 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-ca 806.41 86278365 BXGC0026723 6-endo-Hydroxycineole C10H18O2 YVCUGZBVCHODNB-ZCUBBSJVSA-N O[C@H]1CC2CCC1(C)OC2(C)C InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1 (5S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol 170.13 11953818 BXGC0026724 1-O-Acetylrocaglaol C28H28O7 CGFKKPRGWNMNFP-CEYYOHNYSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H](C[C@H]1c1ccccc1)OC(=O)C)c(OC)cc(c3)OC InChI=1S/C28H28O7/c1-17(29)34-25-16-22(18-8-6-5-7-9-18)28(19-10-12-20(31-2)13-11-19)27(25,30)26-23(33-4)14-21(32-3)15-24(26)35-28/h5-15,22,25,30H,16H2,1-4H3/t22-,25+,27+,28-/m0/s1 [(1R,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate 476.18 11363545 CHEMBL476922 BXGC0026725 n.a C11H12O5 NIQTXYHOBXGIAF-UHFFFAOYSA-N OCCC(=O)c1cc(OC)c2c(c1)OCO2 InChI=1S/C11H12O5/c1-14-9-4-7(8(13)2-3-12)5-10-11(9)16-6-15-10/h4-5,12H,2-3,6H2,1H3 3-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-one 224.07 57409880 BXGC0026726 .beta.-Humulene C15H24 HAVYZKHVTLAPDZ-RCHZWEEESA-N C=C1CCC/C(=C\CC(/C=C/C1)(C)C)/C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10- (1Z,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene 204.19 5879124 BXGC0026727 (2S)-2-ethylhexan-1-ol C8H18O YIWUKEYIRIRTPP-QMMMGPOBSA-N CCCC[C@@H](CO)CC InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m0/s1 (2S)-2-ethylhexan-1-ol 130.14 6991980 2EH BXGC0026728 3beta-Methoxy-9beta,19-cyclolanost-23(E)-en-25,26-diol C31H52O3 ACBZJSPQDSYGEW-OAEJQKEQSA-N COC1CC[C@]23C(C1(C)C)CCC1[C@@]3(C2)CCC2(C1(C)CCC2C(C/C=C/[C@@](CO)(O)C)C)C InChI=1S/C31H52O3/c1-21(9-8-14-27(4,33)20-32)22-12-15-29(6)24-11-10-23-26(2,3)25(34-7)13-16-30(23)19-31(24,30)18-17-28(22,29)5/h8,14,21-25,32-33H,9-13,15-20H2,1-7H3/b14-8+/t21?,22?,23?,24?,25?,27-,28?,29?,30+,31-/m0/s1 472.39 5319421 BXGC0026729 n.a C44H74O16 QCQFLGHHUKFHFC-QWYOFSQTSA-N OC[C@H]1O[C@@H](OC[C@@H]2[C@H](O)C[C@]3([C@@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@@H]3[C@]2(C)C[C@@H]([C@@]2([C@@H]3CC(C)(C)CC2)C(=O)OC)O)C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C44H74O16/c1-39(2)12-13-44(38(55)56-7)22(14-39)21-8-9-28-40(3)15-24(48)23(41(4,20-47)27(40)10-11-42(28,5)43(21,6)16-29(44)49)19-57-36-34(54)32(52)35(26(18-46)59-36)60-37-33(53)31(51)30(50)25(17-45)58-37/h21-37,45-54H,8-20H2,1-7H3/t21-,22+,23+,24+ 858.5 BXGC0026730 euphorbetin C18H10O8 MFAPGDLENWJYSK-UHFFFAOYSA-N O=c1ccc2c(o1)cc(c(c2c1c(O)c(O)cc2c1ccc(=O)o2)O)O InChI=1S/C18H10O8/c19-9-5-11-7(1-3-13(21)25-11)15(17(9)23)16-8-2-4-14(22)26-12(8)6-10(20)18(16)24/h1-6,19-20,23-24H 5-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one 354.04 5317297 BXGC0026731 Linearifolin A C20H24O6 UQFKZAAOUCMTRM-CEGIGBEESA-N C/C=C(/C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)\C InChI=1S/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6+/t10-,12-,14+,15+,16-,17-,20-/m0/s1 [(3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate 360.16 5281486 CHEMBL1982320 BXGC0026732 cornuside C24H30O14 SMTKSCGLXONVGL-ZEIULZLQSA-N C=C[C@@H]1[C@H](OC=C([C@@H]1CCOC(=O)c1cc(O)c(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16+,18+,19-,20+,23+,24-/m0/s1 methyl (2R,3S,4R)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 542.16 131348 BXGC0026733 n.a C30H24O9 IDZWLTFLDHIOQC-MYELJEHHSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c1c(cc2O)O[C@@H]([C@@H]1C(=O)c1c(O)cc(cc1O)O)c1ccc(cc1)O InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-24-26(30(19)38-23)27(29(39-24)15-3-7-17(32)8-4-15)28(37)25-21(35)11-18(33)12-22(25)36/h1-8,11-13,23,27,29,31-36H,9-10H2/t23-,27-,29+/m0/s1 528.14 BXGC0026734 Rediocide F C45H52O13 IXYFWJDPNIHVPG-VLKZJZDLSA-N OC[C@]12O[C@H]1C1[C@H]3O[C@]4(O[C@]51[C@H]1[C@@]([C@@H]2O)(O)[C@H](CC1)OC(=O)/C=C\C=C/[C@@H]([C@@H]1[C@H]([C@@H](C[C@@]([C@]3(O)[C@H]([C@H]5C)O4)(C)O)CC1)C)OC(=O)c1ccccc1)c1ccccc1 InChI=1S/C45H52O13/c1-24-27-18-19-29(24)30(53-38(48)26-12-6-4-7-13-26)16-10-11-17-33(47)54-32-21-20-31-42(32,51)39(49)41(23-46)36(55-41)34-37-44(52,40(3,50)22-27)35-25(2)43(31,34)58-45(56-35,57-37)28-14-8-5-9-15-28/h4-17,24-25,27,29-32,34-37,39,46,49-52H, 800.34 101370371 BXGC0026735 Oxyphyllone G C14H18O2 RIUPACULIWUFQO-JTQLQIEISA-N CC([C@@H]1CCC(=O)c2c1c(O)c(cc2)C)C InChI=1S/C14H18O2/c1-8(2)10-6-7-12(15)11-5-4-9(3)14(16)13(10)11/h4-5,8,10,16H,6-7H2,1-3H3/t10-/m0/s1 (4S)-5-hydroxy-6-methyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one 218.13 51041016 CHEMBL2398794 BXGC0026736 (1S)-1,4-Dimethyl-7-isopropyl-1,2,3,3aalpha,4,5,6,7-octahydroazulene-1beta,4alpha,7beta-triol C15H26O3 AWHFDICMLWAOHN-FAAHXZRKSA-N CC([C@@]1(O)CC[C@@]([C@H]2C(=C1)[C@@](C)(O)CC2)(C)O)C InChI=1S/C15H26O3/c1-10(2)15(18)8-7-14(4,17)11-5-6-13(3,16)12(11)9-15/h9-11,16-18H,5-8H2,1-4H3/t11-,13+,14-,15-/m1/s1 (1S,3aR,4R,7S)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6-tetrahydro-2H-azulene-1,4,7-triol 254.19 57404490 BXGC0026737 Octen-1-ol acetate C10H18O2 BQZSFXARLMHSGX-UHFFFAOYSA-N CCCCCCC=COC(=O)C InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h8-9H,3-7H2,1-2H3 oct-1-enyl acetate 170.13 520583 BXGC0026738 1,2,3,4,5,6,7,8-Octahydro-1alpha,4beta-dimethyl-7-(1-methylethylidene)azulene C15H24 GIBQERSGRNPMEH-NWDGAFQWSA-N CC(=C1CC[C@@H](C2=C(C1)[C@H](C)CC2)C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12+/m0/s1 (1R,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene 204.19 92173696 BXGC0026739 Withalongolide G C28H40O11S COBSTJNYJHEYIM-WQWZRYHASA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(CO)C(=O)C[C@@H]([C@@H]3O)OS(=O)(=O)O)O2)C InChI=1S/C28H40O11S/c1-13-8-20(37-25(33)16(13)11-29)14(2)17-4-5-18-15-9-23-28(38-23)24(32)21(39-40(34,35)36)10-22(31)27(28,12-30)19(15)6-7-26(17,18)3/h14-15,17-21,23-24,29-30,32H,4-12H2,1-3H3,(H,34,35,36)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m 584.23 56926118 CHEMBL1934459 BXGC0026740 7-methyl-2-octanol C9H20O NOEKZKTXHKNMAQ-UHFFFAOYSA-N CC(CCCCC(O)C)C InChI=1S/C9H20O/c1-8(2)6-4-5-7-9(3)10/h8-10H,4-7H2,1-3H3 7-methyloctan-2-ol 144.15 6427125 BXGC0026741 n.a C34H46O11 MCAJYKSSFZPHMZ-OXGNTKDUSA-N CO[C@@H]1O[C@@H](C(=C1)[C@@H]1C[C@@H]2[C@]([C@@]1(C)C=O)(O2)[C@]1(C)[C@H](OC(=O)/C(=C/C)/C)[C@@H]2OC[C@]3([C@H]2[C@]2([C@@H]1[C@H](OC)O[C@@]2(O)C=C3)C)C)OC InChI=1S/C34H46O11/c1-10-17(2)26(36)43-25-22-23-29(3,16-41-22)11-12-33(37)31(23,5)24(28(40-9)45-33)32(25,6)34-20(44-34)14-19(30(34,4)15-35)18-13-21(38-7)42-27(18)39-8/h10-13,15,19-25,27-28,37H,14,16H2,1-9H3/b17-10+/t19-,20+,21+,22+,23-,24-,25+,27-,28+,29- 630.3 71664784 BXGC0026742 Cinchonidine C19H22N2O KMPWYEUPVWOPIM-KODHJQJWSA-N C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol 294.17 101744 CHEMBL533841 BXGC0026743 Sucutinirane D C20H24O OLPVLGPCVTYBMB-AZUAARDMSA-N Cc1c2C=C[C@@H]3[C@](c2cc2c1cco2)(C)CCCC3(C)C InChI=1S/C20H24O/c1-13-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17-15(13)8-11-21-17/h6-8,11-12,18H,5,9-10H2,1-4H3/t18-,20+/m0/s1 (4aS,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a-tetrahydronaphtho[2,1-f][1]benzofuran 280.18 44139494 CHEMBL560025 BXGC0026744 Polygalaxanthone IV C27H32O15 LCUUDEGZJCYIRC-CQUWOCBCSA-N OC[C@H]1O[C@@H](Oc2cc3oc4cc(OC)cc(c4c(=O)c3cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O15/c1-9-19(30)22(33)24(35)26(38-9)42-25-23(34)21(32)17(8-28)41-27(25)40-15-7-13-11(6-14(15)37-3)20(31)18-12(29)4-10(36-2)5-16(18)39-13/h4-7,9,17,19,21-30,32-35H,8H2,1-3H3/t9-,17+,19-,21+,22+,23-,24+,25+,26-,27+/m0/s1 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3,7-dimethoxyxanthen-9-one 596.17 11972435 BXGC0026745 Pseudomorphine C34H36N2O6 FOJYFDFNGPRXDR-HHPYQVSZSA-N CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(OC2[C@H](C=C4)O)c(c(c1)c1cc2C[C@H]3N(C)CC[C@]45c2c(c1O)O[C@H]4[C@@H](O)C=C[C@@H]35)O InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32?,33-,3 (4R,4aR,7S,12bS)-10-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-10-yl]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 568.26 10460627 BXGC0026746 n.a C15H11O5 LYMBHOUDOYKJLM-UHFFFAOYSA-N O[C]1C=CC(=C2CC(=O)c3c(O2)cc(cc3O)O)C=C1 InChI=1S/C15H11O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,16-18H,7H2 272.07 BXGC0026747 N-Nornuciferine C18H19NO2 QQKAHDMMPBQDAC-CQSZACIVSA-N COc1cc2CCN[C@H]3c2c(c1OC)c1ccccc1C3 InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m1/s1 (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 281.14 12313579 CHEMBL1164391 BXGC0026748 (19alpha)-3beta-(beta-D-Glucopyranosyloxy)lupane-20(30)-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C54H88O22 AMSVTLCTZVZTHY-HLWUMSQVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H](C5(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H InChI=1S/C54H88O22/c1-22(2)24-11-16-54(49(68)76-48-42(66)38(62)35(59)28(73-48)21-69-45-43(67)39(63)44(27(20-56)72-45)75-46-40(64)36(60)33(57)23(3)70-46)18-17-52(7)25(32(24)54)9-10-30-51(6)14-13-31(50(4,5)29(51)12-15-53(30,52)8)74-47-41(65)37(61)34(58)26(1 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1 1088.58 102271945 BXGC0026749 2',6'-Dihydroxy-4'-Geranyloxyacetophenone C18H24O4 LBLRLPQWUQITCP-MDWZMJQESA-N C/C(=C\COc1cc(O)c(c(c1)O)C(=O)C)/CCC=C(C)C InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-22-15-10-16(20)18(14(4)19)17(21)11-15/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+ 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone 304.17 10859675 CHEMBL401606 BXGC0026750 Lupulone C26H38O4 WPVSVIXDXMNGGN-UHFFFAOYSA-N CC(=CCC1=C(O)C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)C(=O)CC(C)C)C InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3 414.28 CHEMBL480267 BXGC0026751 (1R)-1-Methyl-4-isopropyl-3-cyclohexene-1beta,2alpha-diol C10H18O2 QQMJLNCENDJRCL-NXEZZACHSA-N CC(C1=C[C@H]([C@](CC1)(C)O)O)C InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h6-7,9,11-12H,4-5H2,1-3H3/t9-,10-/m1/s1 (1R,2R)-1-methyl-4-propan-2-ylcyclohex-3-ene-1,2-diol 170.13 71423340 BXGC0026752 2-(4-allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propan-1-ol C21H26O6 ULZFTGWWPHYLGI-RBZFPXEDSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)C InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20-/m0/s1 4-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol 374.17 21636106 CHEMBL4085435 BXGC0026753 n.a C15H24O PDEQKAVEYSOLJX-AHSSINCXSA-N OC/C(=C/CC[C@@]1(C)[C@@H]2C[C@@H]3[C@@]1(C)[C@@H]3C2)/C InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5+/t11-,12+,13-,14-,15+/m0/s1 220.18 BXGC0026754 n.a C30H48O3 LGSJWAHGGJDXIU-RXGLLHQPSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CCC3=C([C@]1(CC2)C)C(=O)C[C@@H]1[C@@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H48O3/c1-25(2)21-16-20(32)24-19(28(21,5)10-9-23(25)33)8-11-29(6)22-17-26(3,18-31)12-13-27(22,4)14-15-30(24,29)7/h21-23,31,33H,8-18H2,1-7H3/t21-,22+,23+,26+,27+,28-,29-,30+/m0/s1 456.36 BXGC0026755 3,3-dimethylacrylic acid ethyl ester C7H12O2 UTXVCHVLDOLVPC-UHFFFAOYSA-N CCOC(=O)C=C(C)C InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3 ethyl 3-methylbut-2-enoate 128.08 12516 BXGC0026756 n.a C21H26O5 YRLPIFOGCBUSPJ-NPNYKPOCSA-N C/C=C/c1ccc(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)O)OC)C InChI=1S/C21H26O5/c1-6-7-15-8-11-18(20(12-15)24-4)26-14(2)21(25-5)16-9-10-17(22)19(13-16)23-3/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1 358.18 BXGC0026757 n.a C20H28O8 MTMPFCKKJBWSKK-AWZUISHOSA-N OC[C@H]1O[C@H](OCCc2c(CO)cc3c(c2C)C(=O)[C@H](C3)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3/t9-,14+,17+,18+,19-,20-/m0/s1 396.18 BXGC0026758 Santin C18H16O7 DWZAJFZEYZIHPO-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one 344.09 5281695 50240898 CHEMBL161957 BXGC0026759 n.a C52H86O22 XZDNZWXPYVUYFI-HVRWYMDLSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@H]3[C@]2(C)CC[C@H]3[C@@H](O[C@@H]2O[C@H](CO[C@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)CCC=C(C)C)C)C=O)[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H86O22/c1-23(2)8-7-9-27(69-46-42(65)39(62)37(60)30(72-46)21-68-45-41(64)34(57)26(56)20-67-45)24-12-15-50(5)25(24)10-11-32-51(50,6)16-13-31-49(3,4)33(14-17-52(31,32)22-55)73-48-44(40(63)36(59)29(19-54)71-48)74-47-43(66)38(61)35(58)28(18-53)70-4 1062.56 BXGC0026760 1alpha-[[6-O-[3-(4-Hydroxyphenyl)acryloyl]-beta-D-glucopyranosyl]oxy]-7-methyl-1,4a,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4aalpha,5alpha,7alpha-triol 7-acetate C26H32O13 AWAQIKGSHQDRLL-REYJOTDWSA-N CC(=O)O[C@@]1(C)C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C26H32O13/c1-13(27)39-25(2)11-17(29)26(34)9-10-35-24(22(25)26)38-23-21(33)20(32)19(31)16(37-23)12-36-18(30)8-5-14-3-6-15(28)7-4-14/h3-10,16-17,19-24,28-29,31-34H,11-12H2,1-2H3/b8-5+/t16-,17-,19-,20+,21-,22-,23+,24+,25+,26-/m1/s1 [(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 552.18 101887716 BXGC0026761 beta-Cyclocostunolide C15H20O2 XUYAKPXYKQEFPD-SFDCQRBFSA-N C=C1CCC[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1 (3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 232.15 442192 BXGC0026762 SAUCERNEOL C C30H34O8 DMGPHVNMUKHTQE-QWINLJBDSA-N COc1cc(ccc1OC(C(c1ccc2c(c1)OCO2)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C30H34O8/c1-16-17(2)30(38-29(16)20-6-9-22(31)25(13-20)33-4)21-8-11-24(26(14-21)34-5)37-18(3)28(32)19-7-10-23-27(12-19)36-15-35-23/h6-14,16-18,28-32H,15H2,1-5H3/t16-,17-,18?,28?,29+,30+/m1/s1 4-[(2S,3R,4R,5S)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 522.23 49774775 BXGC0026763 Furanether A C15H20O2 ILACEZQKVDMRMW-HTUGSXCWSA-N CC1(C)C[C@@H]2[C@H](C1)[C@]1(O[C@@H]2c2cocc2C1)C InChI=1S/C15H20O2/c1-14(2)5-10-12(6-14)15(3)4-9-7-16-8-11(9)13(10)17-15/h7-8,10,12-13H,4-6H2,1-3H3/t10-,12+,13+,15+/m1/s1 232.15 155911 BXGC0026764 Apuleidin C18H16O8 QXXWSXJTUHATSJ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1O)O)OC InChI=1S/C18H16O8/c1-23-8-6-10(19)13-12(7-8)26-17(18(25-3)16(13)22)9-4-5-11(24-2)15(21)14(9)20/h4-7,19-21H,1-3H3 2-(2,3-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one 360.08 44259519 BXGC0026765 n.a C54H52O21 PUTLTNNNCKZPIS-BAYWTTQQSA-N OC[C@@H]1O[C@H](Oc2c(O)cc3c(c2O)[C@H](c2ccc(cc2)O)[C@@H]2[C@H]3[C@@H](c3ccc(cc3)O)c3c2c2c(c(c3O)O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)O[C@@H]([C@H]2c2cc(O)cc(c2)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C54H52O21/c55-17-30-41(63)45(67)47(69)53(71-30)74-50-29(62)16-28-35-32(19-1-7-23(57)8-2-19)39-38(37(35)33(36(28)43(50)65)20-3-9-24(58)10-4-20)40-34(22-13-26(60)15-27(61)14-22)49(21-5-11-25(59)12-6-21)73-51(40)52(44(39)66)75-54-48(70)46(68)42(64)3 1036.3 BXGC0026766 Kushecarpin B C18H18O7 HBIQAWIIHPPSED-MHORFTMASA-N CO[C@H]1OC2=CC(=O)CC[C@]2([C@H]2[C@@H]1c1cc3OCOc3cc1O2)OC InChI=1S/C18H18O7/c1-20-17-15-10-6-12-13(23-8-22-12)7-11(10)24-16(15)18(21-2)4-3-9(19)5-14(18)25-17/h5-7,15-17H,3-4,8H2,1-2H3/t15-,16+,17-,18-/m0/s1 346.11 10831417 BXGC0026767 5,8-dimethoxy-2-(3',4'-dimethoxyphenyl)-3-propyl-1h-quinolin-4-one C22H25NO5 OSTCLUSJTWXHEU-UHFFFAOYSA-N CCCc1c([nH]c2c(c1=O)c(OC)ccc2OC)c1ccc(c(c1)OC)OC InChI=1S/C22H25NO5/c1-6-7-14-20(13-8-9-15(25-2)18(12-13)28-5)23-21-17(27-4)11-10-16(26-3)19(21)22(14)24/h8-12H,6-7H2,1-5H3,(H,23,24) 2-(3,4-dimethoxyphenyl)-5,8-dimethoxy-3-propyl-1H-quinolin-4-one 383.17 24766569 BXGC0026768 ParvifolixanthoneB C24H26O6 RATPZJKZEAONEQ-UHFFFAOYSA-N COc1cc(O)c2c(c1CC=C(C)C)oc1c(c2=O)cc(c(c1O)O)CC=C(C)C InChI=1S/C24H26O6/c1-12(2)6-8-14-10-16-21(27)19-17(25)11-18(29-5)15(9-7-13(3)4)23(19)30-24(16)22(28)20(14)26/h6-7,10-11,25-26,28H,8-9H2,1-5H3 1,5,6-trihydroxy-3-methoxy-4,7-bis(3-methylbut-2-enyl)xanthen-9-one 410.17 16085281 BXGC0026769 Gentirigeoside A C36H60O12 XPJOLTRXAYBSEB-KMWDMBMQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(C[C@H](O)[C@@H](C(O2)(C)C)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O12/c1-31(2)28(43)20(39)15-36(48-31,30(44)45)19-9-13-34(5)18(19)7-8-23-32(3)12-11-24(33(4,17-38)22(32)10-14-35(23,34)6)47-29-27(42)26(41)25(40)21(16-37)46-29/h18-29,37-43H,7-17H2,1-6H3,(H,44,45)/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27-,28+, (2S,4S,5S)-4,5-dihydroxy-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6,6-dimet 684.41 44422964 CHEMBL373538 BXGC0026770 ginkgolide A C20H24O9 FPUXKXIZEIDQKW-YISFPTPLSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)C[C@H]([C@@]24C(O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15?,17-,18+,19-,20-/m1/s1 408.14 102004392 BXGC0026771 n.a C32H48O5 CWTOUABHZIFLIH-MKGLWHDGSA-N CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC(=O)[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)C)C InChI=1S/C32H48O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-22,24H,9-18H2,1-8H3/t20-,21-,22-,24+,28+,29-,30+,31+,32-/m1/s1 512.35 BXGC0026772 apo-12-lycopenal C15H22O XXDVGEYVTWJVBB-KYPPLYASSA-N O=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C InChI=1S/C15H22O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6-7,9-12H,5,8H2,1-4H3/b10-6+,14-9+,15-11+ (2E,4E,6E)-3,7,11-trimethyldodeca-2,4,6,10-tetraenal 218.17 5365928 BXGC0026773 neodarutoside C32H54O13 NPDAQZUAWDTCIZ-YJCQVRHNSA-N OC[C@H]1O[C@@H](OC(C2(C)CCC3C(=C2)CCC2C3(C)CCC(C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H54O13/c1-30(2)19-6-5-15-11-31(3,21(14-35)45-29-27(41)25(39)23(37)18(13-34)43-29)9-7-16(15)32(19,4)10-8-20(30)44-28-26(40)24(38)22(36)17(12-33)42-28/h11,16-29,33-41H,5-10,12-14H2,1-4H3/t16?,17-,18-,19?,20?,21?,22-,23-,24+,25+,26-,27-,28+,29+,3 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxane-3,4,5-triol 646.36 130539 BXGC0026774 orthosporin C12H12O5 XXDAFMSOQNYLBY-LURJTMIESA-N C[C@@H](Cc1oc(=O)c2c(c1)cc(cc2O)O)O InChI=1S/C12H12O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-6,13-15H,2H2,1H3/t6-/m0/s1 6,8-dihydroxy-3-[(2S)-2-hydroxypropyl]isochromen-1-one 236.07 5281568 BXGC0026775 n.a C58H96O28 PZFQDFBDZAVRFU-SYBKRCNISA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC(=O)[C@@H]([C@@H](CC[C@H]([C@@H]3CC[C@@H]4[C@@]3(C)CC[C@@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C)O[C@H]([C@@H]([C@H]2O)O)CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H] InChI=1S/C58H96O28/c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nChI=1S/C50H82O23/c1-19-7-12-50(65-17-19)20(2)29-41(73-50)34(58)30-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(29,30)4)66-45-39(63)36(60)40(28(16-53)69-45)70-47-43(72-46-38(62)35(59)32(56)26(14-51)67-46)42(33(57)27(15-52)68-47)71-44-37(61)31(55)25(54)18-6 1050.52 16083120 CHEMBL448027 BXGC0026777 3beta-(Formyloxy)urs-12-ene-28-oic acid C31H48O4 OECMCPLQZXRLFK-QHQGJMPNSA-N O=CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C31H48O4/c1-19-10-15-31(26(33)34)17-16-29(6)21(25(31)20(19)2)8-9-23-28(5)13-12-24(35-18-32)27(3,4)22(28)11-14-30(23,29)7/h8,18-20,22-25H,9-17H2,1-7H3,(H,33,34)/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-formyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 484.36 21729656 BXGC0026778 n.a C32H50O5 WKDBZTLJGGVOGW-YIZIATTNSA-N CC(CCC[C@]1(C)OC(=O)[C@@]23[C@@H]1[C@H](OC(=O)C)C[C@]3(C)C1=CC[C@@H]3[C@]([C@@H]1CC2)(C)CC[C@@H](C3(C)C)O)C InChI=1S/C32H50O5/c1-19(2)10-9-15-31(8)26-23(36-20(3)33)18-30(7)22-11-12-24-28(4,5)25(34)14-16-29(24,6)21(22)13-17-32(26,30)27(35)37-31/h11,19,21,23-26,34H,9-10,12-18H2,1-8H3/t21-,23-,24+,25+,26-,29-,30-,31+,32+/m1/s1 514.37 BXGC0026779 n.a C17H24O3 BEZRAMBFCSSHHE-JHHJVXLJSA-N C[C@H]([C@H](C#CC#C[C@@H](/C=C\CCCCCC=C)O)O)O InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9-/t15-,16-,17+/m1/s1 (2R,3S,8R,9Z)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol 276.17 60144702 BXGC0026780 Glaucolide K C23H30O9 SMSAHFFESNPUAJ-SAHIIEOHSA-N CC(=O)OCC1=C2[C@H](C[C@H](C)[C@H](CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)OC(=O)C)OC(=O)C(=C)C InChI=1S/C23H30O9/c1-11(2)21(26)30-17-9-12(3)16(29-14(5)25)7-8-23(6)20(32-23)19-18(17)15(22(27)31-19)10-28-13(4)24/h12,16-17,19-20H,1,7-10H2,2-6H3/t12-,16-,17-,19-,20+,23+/m0/s1 450.19 11719358 CHEMBL516705 BXGC0026781 Hupehemonoside C33H53NO8 DHQFYEJMFMYGCV-WHESZCKWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2)C(=O)C[C@@H]2C3CC3C2CC[C@@H]2[C@H]3CN3C[C@@H](C)CC[C@@H]3[C@@]2(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16-,17-,18?,19?,20-,21-,22+,23?,24?,26+,27+,28+,29-,30+,31+, 591.38 6325353 BXGC0026782 n.a C22H27NO4 LXCVIXTYLPNZMY-UHFFFAOYSA-N COc1c(OC)cc(c2c1c1ccc(c(c1cc2)OC)OC)CCN(C)C InChI=1S/C22H27NO4/c1-23(2)12-11-14-13-19(25-4)22(27-6)20-15(14)7-8-17-16(20)9-10-18(24-3)21(17)26-5/h7-10,13H,11-12H2,1-6H3 369.19 BXGC0026783 Ulmoside C21H34O14 KOLOMSABBRXWTM-PYVLKUSKSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3OC=CC4C3C(CO)CC4O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O14/c22-4-7-3-9(24)8-1-2-31-19(12(7)8)35-21-18(30)16(28)14(26)11(34-21)6-32-20-17(29)15(27)13(25)10(5-23)33-20/h1-2,7-30H,3-6H2/t7?,8?,9?,10-,11-,12?,13-,14-,15+,16+,17-,18-,19?,20+,21+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol 510.19 11968295 BXGC0026784 n.a C24H30O8 FABMONTXKNLDOB-IFGVGINWSA-N C/C=C(/C(=O)O[C@@H]1C/C(=C/[C@H](OC(=O)C)C/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/COC(=O)C)/C)\C InChI=1S/C24H30O8/c1-7-14(3)23(27)31-20-9-13(2)8-19(30-17(6)26)10-18(12-29-16(5)25)11-21-22(20)15(4)24(28)32-21/h7-8,11,19-22H,4,9-10,12H2,1-3,5-6H3/b13-8+,14-7+,18-11+/t19-,20+,21+,22+/m0/s1 446.19 BXGC0026785 zingiberene C15H24 KKOXKGNSUHTUBV-LSDHHAIUSA-N CC(=CCC[C@@H]([C@H]1CC=C(C=C1)C)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1 (5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene 204.19 92776 BXGC0026786 2-(3-methoxyl-4-hydroxyphenyl)ethanol-O-rhamnopyranosyl-(1-3) (glucopyranosyl-(1-6))-glucopyranoside C27H42O17 PSQITMLVTRISAW-DIINDGIOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H42O17/c1-10-16(30)19(33)22(36)27(41-10)44-24-18(32)15(9-40-25-21(35)20(34)17(31)14(8-28)42-25)43-26(23(24)37)39-6-5-11-3-4-12(29)13(7-11)38-2/h3-4,7,10,14-37H,5-6,8-9H2,1-2H3/t10-,14+,15+,16-,17+,18+,19+,20-,21+,22+,23+,24-,25+,26+,27-/m0/s1 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol 638.24 57325811 BXGC0026787 n.a C59H100O27 IWDYQBDCEDNTDP-NGXLQDFCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@@H]1O InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81- 1240.65 BXGC0026788 1-Myrcenol C10H18O KVHJTOFYUOMLLH-UHFFFAOYSA-N OCC(CCC=C(C)C)C=C InChI=1S/C10H18O/c1-4-10(8-11)7-5-6-9(2)3/h4,6,10-11H,1,5,7-8H2,2-3H3 2-ethenyl-6-methylhept-5-en-1-ol 154.14 534957 BXGC0026789 n.a C24H30O6 TYFUTHRVUVOENP-GOTZHSTPSA-N O=C[C@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@H]1CC[C@@]1([C@@]32O[C@H]3C[C@H]1c1ccc(=O)oc1)C)O InChI=1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16+,17+,18-,19-,21-,22+,23-,24-/m0/s1 414.2 BXGC0026790 N2'-Demethylcycleanine C37H40N2O6 ZYKGNXPEWXZKGA-FQLXRVMXSA-N COc1c(OC)cc2c3c1Oc1ccc(cc1)C[C@H]1N(C)CCc4c1c(Oc1ccc(C[C@H]3NCC2)cc1)c(c(c4)OC)OC InChI=1S/C37H40N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-8-12-26(13-9-23)44-36-32-24(20-30(40-2)34(36)42-4)14-16-38-28(32)18-22-6-10-27(45-37)11-7-22/h6-13,20-21,28-29,38H,14-19H2,1-5H3/t28-,29-/m1/s1 608.29 21582963 BXGC0026791 n.a C15H25BrO DFPDSQVEWPQCNC-CUZKYEQNSA-N Br[C@H]1CC[C@@H](CC1(C)C)[C@@]12C[C@H]2C[C@](C1)(C)O InChI=1S/C15H25BrO/c1-13(2)6-10(4-5-12(13)16)15-8-11(15)7-14(3,17)9-15/h10-12,17H,4-9H2,1-3H3/t10-,11+,12-,14-,15+/m0/s1 300.11 BXGC0026792 Odorobioside G monoacetate C38H58O14 YESKODZZFSGQRN-UHFFFAOYSA-N COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(CCC3C2=CC(=O)OC2)OC(=O)C)C)C)OC(C1OC1OC(CO)C(C(C1O)O)O)C InChI=1S/C38H58O14/c1-18-32(51-34-30(44)29(43)28(42)26(16-39)50-34)33(46-5)31(45)35(48-18)49-22-8-11-36(3)21(15-22)6-7-25-24(36)9-12-37(4)23(20-14-27(41)47-17-20)10-13-38(25,37)52-19(2)40/h14,18,21-26,28-35,39,42-45H,6-13,15-17H2,1-5H3 [3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-yl] acetate 738.38 3048010 BXGC0026793 anisatin C15H20O8 GEVWHIDSUOMVRI-UMRKJVLKSA-N O=C1O[C@H]2C[C@@]3([C@H]1O)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8+,9+,12+,13+,14+,15-/m1/s1 328.12 12306850 BXGC0026794 anemoside A3 C41H66O12 ISNDTNDJSXYNKT-DVIRKNLQSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22-,23+,24-,25+,26+, (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hex 750.46 11721847 CHEMBL443387 BXGC0026795 cerevisterol C28H46O3 ARXHRTZAVQOQEU-BRVLHLJYSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1 (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol 430.34 10181133 CHEMBL491546 BXGC0026796 Cryptolepicarboline C27H18N4 FNIFPETVAYSMHI-UHFFFAOYSA-N Cn1c2ccccc2c(c2c1c1ccccc1n2)n1c2ccccc2c2c1cncc2 InChI=1S/C27H18N4/c1-30-22-12-6-4-10-20(22)27(25-26(30)19-9-2-5-11-21(19)29-25)31-23-13-7-3-8-17(23)18-14-15-28-16-24(18)31/h2-16H,1H3 5-methyl-11-pyrido[3,4-b]indol-9-ylindolo[3,2-b]quinoline 398.15 10739636 BXGC0026797 n.a C23H37NO6 FNRMXORIKJLSGX-YOVZJVLUSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](O)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+,18+,19-,20-,21+,22-,23+/m1/s1 423.26 BXGC0026798 Lihsienin A C24H36O7 FIEDHVOXTHQKJW-KDOFYRLFSA-N CCOC[C@@H]1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)[C@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C)OC(=O)C InChI=1S/C24H36O7/c1-5-29-11-15-14-9-16(31-13(2)25)17-22-8-6-7-21(3,4)18(22)20(27)24(28,30-12-22)23(17,10-14)19(15)26/h14-18,20,27-28H,5-12H2,1-4H3/t14-,15-,16-,17+,18-,20+,22-,23+,24-/m1/s1 436.25 100955926 BXGC0026799 6-deoxyglucitol C6H14O5 SKCKOFZKJLZSFA-JGWLITMVSA-N OC[C@@H]([C@H]([C@@H]([C@H](O)C)O)O)O InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5-,6-/m1/s1 (2S,3R,4R,5R)-hexane-1,2,3,4,5-pentol 166.08 151266 BXGC0026800 8alpha-Angeloyl-4alpha,10beta-dihydroxy-2-oxo-6betaH,7alphaH,11betaH-1(5)-guaien-12,6alpha-olide C20H26O7 TVGNHRQZWVBIOL-VGDIOAILSA-N C/C=C(\C(=O)O[C@H]1C[C@](C)(O)C2=C([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](CC2=O)(C)O)/C InChI=1S/C20H26O7/c1-6-9(2)17(22)26-12-8-20(5,25)14-11(21)7-19(4,24)15(14)16-13(12)10(3)18(23)27-16/h6,10,12-13,16,24-25H,7-8H2,1-5H3/b9-6-/t10-,12-,13+,16-,19+,20-/m0/s1 [(3S,3aR,4S,6S,9R,9bS)-6,9-dihydroxy-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate 378.17 101143220 BXGC0026801 n.a C30H51BrO5 PWDGMEJVFFOABR-PUENNWOLSA-N O[C@H]([C@@](CCC=C(C)C)(O)C)C/C=C(\[C@H]1CC[C@@H]2[C@](O1)(C)CC[C@@H](O2)[C@]1(C)CC[C@H](C(O1)(C)C)Br)/C InChI=1S/C30H51BrO5/c1-20(2)10-9-17-28(6,33)24(32)13-11-21(3)22-12-14-25-29(7,35-22)19-16-26(34-25)30(8)18-15-23(31)27(4,5)36-30/h10-11,22-26,32-33H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24+,25-,26-,28-,29+,30+/m1/s1 570.29 BXGC0026802 2,4-Dimethylphenol C8H10O KUFFULVDNCHOFZ-UHFFFAOYSA-N Cc1ccc(c(c1)C)O InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3 2,4-dimethylphenol 122.07 7771 N0D CHEMBL29878 BXGC0026803 (-)-(7S,8S,7'r,8'r)-4-Hydroxy-3,5,3',4',5'-Pentamethoxy-7,7'-Epoxylignan C23H30O7 BJMZZPKIBSAQBA-AHIIRKPMSA-N COc1cc(cc(c1OC)OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3/t12-,13+,21-,22+/m0/s1 4-[(2S,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenol 418.2 76335614 CHEMBL3105541 BXGC0026804 n.a C38H60O11 IUZUUJABDNIYBY-MKLHHMPISA-N COC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C[C@]3([C@@H]([C@@]2(C)CO)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)OC)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H60O11/c1-19-11-14-38(33(45)47-8)16-15-36(5)21(25(38)20(19)2)9-10-24-34(3)17-22(40)30(35(4,18-39)23(34)12-13-37(24,36)6)49-32-28(43)26(41)27(42)29(48-32)31(44)46-7/h9,19-20,22-30,32,39-43H,10-18H2,1-8H3/t19-,20+,22+,23+,24+,25+,26+,27+,28-,29+ 692.41 BXGC0026805 n.a C27H26O18 PBBVWJQPAZYQDB-NSHQGHFVSA-N OC(=O)[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m1/s1 638.11 BXGC0026806 Ajoene C9H14OS3 IXELFRRANAOWSF-FNORWQNLSA-N C=CCSS/C=C/CS(=O)CC=C InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+ (E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene 234.02 5386591 50240785 CHEMBL122890 BXGC0026807 Capauridin C21H25NO5 GSPIMPLJQOCBFY-UHFFFAOYSA-N COc1cc2CCN3C(c2c(c1OC)O)Cc1c(C3)c(OC)c(cc1)OC InChI=1S/C21H25NO5/c1-24-16-6-5-12-9-15-18-13(10-17(25-2)21(27-4)19(18)23)7-8-22(15)11-14(12)20(16)26-3/h5-6,10,15,23H,7-9,11H2,1-4H3 2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol 371.17 10165 BXGC0026808 5,7-dimethoxy-2-methyl-2H-benzopyran C9H8O KYNSBQPICQTCGU-UHFFFAOYSA-N C1=Cc2c(OC1)cccc2 InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2 2H-chromene 132.06 9211 BXGC0026809 Matatabiol C10H16O2 FRJFTZREOBRUSS-UHFFFAOYSA-N OCC12OCC(C2CC=C1C)C InChI=1S/C10H16O2/c1-7-5-12-10(6-11)8(2)3-4-9(7)10/h3,7,9,11H,4-6H2,1-2H3 (3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl)methanol 168.12 5319301 BXGC0026810 buddlejasaponin I C54H88O22 BIGBIRHBEOQTAL-YHUBRDCXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H] InChI=1S/C54H88O22/c1-23-32(59)35(62)38(65)44(69-23)74-41-26(20-56)72-46(40(67)37(41)64)75-42-33(60)24(2)70-47(43(42)76-45-39(66)36(63)34(61)25(19-55)71-45)73-31-11-12-49(5)27(50(31,6)21-57)9-13-51(7)28(49)10-14-54-29-17-48(3,4)15-16-53(29,22-68-54)30(58) 1088.58 54582846 CHEMBL1779148 BXGC0026811 n.a C15H16O4 NIYXMGSLECQTQT-DDTOSNHZSA-N OCC1=CC(=O)C2=C(C)CC[C@H]3[C@H]([C@@H]12)OC(=O)C3=C InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13+,14-/m1/s1 260.1 BXGC0026812 hecogenin C27H42O4 QOLRLLFJMZLYQJ-BMYFWTKCSA-N CC1CCC2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15?,16-,17-,18-,19+,20-,21-,22-,24-,25-,26+,27?/m0/s1 430.31 6419887 BXGC0026813 Morusignin J C23H22O6 UTJUCKQNRWMQHF-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c(o2)c(O)ccc1O)C InChI=1S/C23H22O6/c1-11(2)5-6-12-18(26)17-19(27)16-14(24)7-8-15(25)22(16)28-21(17)13-9-10-23(3,4)29-20(12)13/h5,7-10,24-26H,6H2,1-4H3 6,8,11-trihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-c]xanthen-7-one 394.14 71452951 CHEMBL2147812 BXGC0026814 Terrestrosin D C50H80O23 IXUNZKARBRITGN-WDJYAXNWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-6 1048.51 101995328 BXGC0026815 3-O-[4-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]-D-glucose C18H32O16 FUDJYMOUSAYSQT-KOCZMAFGSA-N O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h2,5-19,21-30H,1,3-4H2/t5-,6+,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18+/m1/s1 (2R,3S,4R,5R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexanal 504.17 101161043 BXGC0026816 Thamnosmonin C15H16O5 PMZIJDMODGMWOR-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1C(C(C(=C)C)O)O InChI=1S/C15H16O5/c1-8(2)14(17)15(18)10-6-9-4-5-13(16)20-11(9)7-12(10)19-3/h4-7,14-15,17-18H,1H2,2-3H3 6-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one 276.1 312089 CHEMBL498094 BXGC0026817 n.a C15H22O GQUGDHVDNITJEZ-GFCCVEGCSA-N C=C[C@H](c1ccc(cc1CC(O)(C)C)C)C InChI=1S/C15H22O/c1-6-12(3)14-8-7-11(2)9-13(14)10-15(4,5)16/h6-9,12,16H,1,10H2,2-5H3/t12-/m1/s1 218.17 BXGC0026818 3,4-Octadiene, 7-methyl- C9H16 GOFRIZQMGVLGIN-UHFFFAOYSA-N CCC=C=CCC(C)C InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h5,7,9H,4,8H2,1-3H3 7-methylocta-3,4-diene 124.13 142131 BXGC0026819 Cusparine C19H17NO3 RIXOVHWIYRZQDC-UHFFFAOYSA-N COc1cc(CCc2ccc3c(c2)OCO3)nc2c1cccc2 InChI=1S/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyquinoline 307.12 442893 CHEMBL456954 BXGC0026820 (4s,8r)-8,9-dihydroxy-p-menth-1(6)-en-2-one C10H16O3 AOKPDATZUBLDMG-WPRPVWTQSA-N OC[C@@]([C@H]1CC=C(C(=O)C1)C)(O)C InChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3/t8-,10-/m0/s1 (5S)-5-[(2R)-1,2-dihydroxypropan-2-yl]-2-methylcyclohex-2-en-1-one 184.11 11830092 BXGC0026821 n.a C47H76O16 WOOPUJXMROOOPP-KSYIBZFCSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O16/c1-21(2)23-11-16-47(42(56)57)18-17-45(7)24(30(23)47)9-10-28-44(6)14-13-29(43(4,5)27(44)12-15-46(28,45)8)62-41-38(63-39-36(54)34(52)31(49)22(3)59-39)33(51)26(20-58-41)61-40-37(55)35(53)32(50)25(19-48)60-40/h22-41,48-55H,1,9-20H2,2-8H3,(H (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1 896.51 11672401 CHEMBL500097 BXGC0026822 (+)-Atractylon C15H20O TYPSVDGIQAOBAD-HIFRSBDPSA-N C=C1CCC[C@@]2([C@@H]1Cc1c(C2)occ1C)C InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m1/s1 (4aR,8aS)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran 216.15 12138536 BXGC0026823 (E)-Ferulic Acid Eicosyl Ester C30H50O4 UBNJQWYYWIBSGN-ZNTNEXAZSA-N CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22+ icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 474.37 6440080 CHEMBL3588938 BXGC0026824 2-[4-methyl-6-(2,6,6-trimethylcyclohex-1-enyl)hexa-1,3,5-trienyl]cyclohex-1-en-1-carboxaldehyde C23H32O LGIKFBYSSJHCQR-ALLKAYEBSA-N O=CC1=C(CCCC1)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C InChI=1S/C23H32O/c1-18(9-7-13-20-11-5-6-12-21(20)17-24)14-15-22-19(2)10-8-16-23(22,3)4/h7,9,13-15,17H,5-6,8,10-12,16H2,1-4H3/b13-7+,15-14+,18-9+ 2-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]cyclohexene-1-carbaldehyde 324.25 5363101 BXGC0026825 pantolactone C6H10O3 SERHXTVXHNVDKA-UHFFFAOYSA-N OC1C(=O)OCC1(C)C InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3 3-hydroxy-4,4-dimethyloxolan-2-one 130.06 989 CHEMBL4066633 BXGC0026826 n.a C20H28O7 XYNUFQXFKOHZQI-IJCDROPMSA-N C/C=C(\C(=O)O[C@H]1C[C@](C)(O)C2=C([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@](C[C@H]2O)(C)O)/C InChI=1S/C20H28O7/c1-6-9(2)17(22)26-12-8-20(5,25)14-11(21)7-19(4,24)15(14)16-13(12)10(3)18(23)27-16/h6,10-13,16,21,24-25H,7-8H2,1-5H3/b9-6-/t10-,11+,12-,13+,16-,19-,20-/m0/s1 380.18 BXGC0026827 Ganoderenic Acid A C30H42O7 OVUOUFPIPZJGME-JQDIJSAQSA-N O=C(CC(C(=O)O)C)/C=C(/[C@H]1C[C@@H]([C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)\C InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,23,32,35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,18-,19+,21+,23+,28+,29-,30+/m1/s1 (E)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid 514.29 14193987 CHEMBL1922171 BXGC0026828 OBLONGANOSIDE H C41H66O13 WCHBFWOEFOZHMK-WRNGJEEHSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,20,22-34,42-48,50H,9-19H2,1-7H3/t20-,22-,23-,24+,25-,26+,2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-ca 766.45 21604043 CHEMBL2253395 BXGC0026829 coccuvine C17H19NO2 JOSCYUYFHFXDCA-RDJZCZTQSA-N CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(O)ccc1CC3 InChI=1S/C17H19NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-5,7,10,15,19H,6,8-9,11H2,1H3/t15-,17-/m0/s1 (2R,13bS)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol 269.14 3085221 BXGC0026830 Cassiaoccidentalin C C28H30O14 CIQAFMGHGPCUFZ-WEMDXCSNSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1OC(C)[C@H](C(=O)C1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O)O InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-16(41-17)11-4-5-15(38-3)12(29)6-11/h4-10,20-21,23,25-29,31-35,37H,1-3H3/t9?,10?,20-,21+,23?,25-,26-,27?,28-/m0/s1 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,5R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one 590.16 44258219 BXGC0026831 Nordavanone C11H18O2 RNEVZQGFNUZDJC-MIMYLULJSA-N C=C[C@@]1(C)CC[C@H](O1)[C@@H](C(=O)C)C InChI=1S/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3/t8-,10+,11+/m1/s1 (3S)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one 182.13 45112410 BXGC0026832 zeylasterone C30H38O7 DXDSZUXZQIKMRQ-GMZGOHOASA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC(=O)c4c3cc(O)c(c4C(=O)O)O)[C@]1(CC2)C)C)C InChI=1S/C30H38O7/c1-26-7-8-27(2,25(36)37-6)15-20(26)30(5)12-10-28(3)16-13-18(32)23(33)22(24(34)35)21(16)17(31)14-19(28)29(30,4)11-9-26/h13-14,20,32-33H,7-12,15H2,1-6H3,(H,34,35)/t20-,26-,27-,28+,29-,30+/m1/s1 (6aS,6bS,8aS,11R,12aR,14aR)-2,3-dihydroxy-11-methoxycarbonyl-6a,6b,8a,11,14a-pentamethyl-5-oxo-7,8,9,10,12,12a,13,14-octahydropicene-4-carboxylic acid 510.26 13945472 CHEMBL518411 BXGC0026833 Yuanhuapin C29H34O10 KXQIRSPCAUQOEP-HEHNRYPFSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H](C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)C)C)c1ccccc1 InChI=1S/C29H34O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-10,14-15,18-19,21-24,30,33-34H,1,11-12H2,2-5H3/t14-,15+,18+,19-,21+,22-,23+,24+,25-,26+,27-,28-,29?/m0/ 542.22 52918477 BXGC0026834 Cytoglobosin B C32H38N2O5 YUFTVRUFJJDEHE-ROQYSJLYSA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)C(=O)/C=C/[C@@H]([C@@H](/C(=C/1)/C)O)O)C InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,19,23,25-26,28-30,33,35,37-38H,4,8,15H2,1-3H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19+,23-,25-,2 530.28 46209793 CHEMBL1097578 BXGC0026835 p-Mentha-1(7),8(10)-dien-9-ol C10H16O SDDQNZKSVASSFO-UHFFFAOYSA-N OCC(=C)C1CCC(=C)CC1 InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h10-11H,1-7H2 2-(4-methylidenecyclohexyl)prop-2-en-1-ol 152.12 34627 BXGC0026836 n.a C32H52O11 JPZLAOSRVYIJDT-XEFHATHESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@H](O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H52O11/c1-15(34)19-6-7-20-18-5-4-16-12-17(8-10-31(16,2)21(18)9-11-32(19,20)3)41-30-28(24(36)22(35)14-40-30)43-29-27(39)26(38)25(37)23(13-33)42-29/h4,15,17-30,33-39H,5-14H2,1-3H3/t15-,17+,18+,19-,20+,21+,22+,23-,24+,25-,26+,27-,28-,29+,30+,31+, 612.35 BXGC0026837 Himachala-2,4-diene C15H24 JMGZKUMTFGHNRS-UHFFFAOYSA-N CC1=CCC2C(=C1)C(C)(C)CCCC2C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7,10,12-13H,5-6,8-9H2,1-4H3 3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulene 204.19 583791 BXGC0026838 n.a C34H42O21 VMJVTNFHNNWHNY-VPFXZQFUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(ccc3O)c3cc(=O)c4c(o3)cc(c(c4O)[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H42O21/c1-49-15-6-16-20(25(42)21(15)32-29(46)26(43)22(39)17(7-35)52-32)12(38)5-13(51-16)10-2-3-11(37)14(4-10)53-34-31(48)28(45)24(41)19(55-34)9-50-33-30(47)27(44)23(40)18(8-36)54-33/h2-6,17-19,22-24,26-37,39-48H,7-9H2,1H3/t17-,18-,19-,22-,23-, 786.22 BXGC0026839 Pasakbumin C C20H26O9 PKICXNXDFYYYGH-QWRBDCSPSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@](O)(OC4)[C@@H]([C@@H]3C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1 410.16 13936707 CHEMBL3120500 BXGC0026840 n.a C25H26O5 IOXLCTZITMJUKD-PKTZIBPZSA-N CC(=CCc1cc(ccc1O)[C@@H]1Oc2c(C(=O)[C@H]1O)ccc1c2C=CC(O1)(C)C)C InChI=1S/C25H26O5/c1-14(2)5-6-15-13-16(7-9-19(15)26)23-22(28)21(27)18-8-10-20-17(24(18)29-23)11-12-25(3,4)30-20/h5,7-13,22-23,26,28H,6H2,1-4H3/t22-,23+/m1/s1 406.18 BXGC0026841 4,11-selinadiene C15H24 MOTCYZHGMCNNRH-UHFFFAOYSA-N CC(=C)C1CCC2(C(=C(C)CCC2)C1)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13H,1,5-10H2,2-4H3 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 204.19 605019 BXGC0026842 (S)-N-Feruloyl Normetanephrine C19H21NO6 UTMBJMONAMBFJU-KZJSRBBCSA-N COc1cc(/C=C/C(=NC[C@H](c2ccc(c(c2)OC)O)O)O)ccc1O InChI=1S/C19H21NO6/c1-25-17-9-12(3-6-14(17)21)4-8-19(24)20-11-16(23)13-5-7-15(22)18(10-13)26-2/h3-10,16,21-23H,11H2,1-2H3,(H,20,24)/b8-4+/t16-/m1/s1 (E)-N-[(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 359.14 102169551 BXGC0026843 n.a C11H14O4 DFUGWNKUOJIKNF-QMMMGPOBSA-N COc1cc(cc(c1O)OC)[C@H](C=C)O InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h4-6,8,12-13H,1H2,2-3H3/t8-/m0/s1 210.09 BXGC0026844 n.a C28H44O8 FOUMYPRKOBFGMC-PANALQQRSA-N CC[C@@H]([C@@H]([C@H]1O[C@]2(O[C@](O)([C@H](c3oc(C)c(c(=O)c3C)C)C)[C@H]([C@H]([C@H]2C)O)C)[C@@H](C(=O)[C@@H]1C)C)C)O InChI=1S/C28H44O8/c1-11-21(29)13(3)25-15(5)23(31)17(7)28(35-25)18(8)24(32)16(6)27(33,36-28)19(9)26-14(4)22(30)12(2)20(10)34-26/h13,15-19,21,24-25,29,32-33H,11H2,1-10H3/t13-,15-,16-,17+,18+,19-,21-,24+,25+,27-,28-/m0/s1 (2S,3S,4R,5R,6R,8R,9R,11R)-2,4-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-2-[(1S)-1-(3,5,6-trimethyl-4-oxopyran-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-10-one 508.3 23247575 BXGC0026845 2,4-Dichlorophenoxyacetic Acid C8H6Cl2O3 OVSKIKFHRZPJSS-UHFFFAOYSA-N OC(=O)COc1ccc(cc1Cl)Cl InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) 2-(2,4-dichlorophenoxy)acetic acid 219.97 1486 CFA CHEMBL367623 BXGC0026846 4-Hydroxy-trans-cinnamic acid (1S)-3beta-isopropyl-4beta-(beta-D-glucopyranosyloxy)-5,8abeta-dimethyl-8beta-hydroxy-1,2,3,4,4aalpha,7,8,8a-octahydronaphthalene-1beta-yl ester C30H42O10 FYIRTYWAWSCPCM-RQDXIEOQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C[C@@H]([C@@]3([C@@H]2C(=CC[C@H]3O)C)C)OC(=O)/C=C/c2ccc(cc2)O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H42O10/c1-15(2)19-13-22(39-23(34)12-8-17-6-9-18(32)10-7-17)30(4)21(33)11-5-16(3)24(30)28(19)40-29-27(37)26(36)25(35)20(14-31)38-29/h5-10,12,15,19-22,24-29,31-33,35-37H,11,13-14H2,1-4H3/b12-8+/t19-,20+,21+,22-,24+,25+,26-,27+,28+,29-,30+/m0/s1 [(1S,3S,4R,4aS,8R,8aR)-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 562.28 57333878 50379291 CHEMBL2011643 BXGC0026847 (Z)-7-[[beta-D-Glucopyranosyl]oxy]-3',4',6-trihydroxyaurone C21H20O11 WDGSPYHJXBEAQC-PHVFLPBLSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc3c2O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-20-11(24)4-2-9-15(26)13(30-19(9)20)6-8-1-3-10(23)12(25)5-8/h1-6,14,16-18,21-25,27-29H,7H2/b13-6-/t14-,16-,17+,18-,21+/m1/s1 (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one 448.1 15071008 BXGC0026848 Mahuangnin B C30H24O9 VKXKFHMENKJIBJ-UHFFFAOYSA-N Oc1ccc(cc1)C1Oc2c(CC1O)ccc1c2C2c3c(O)cc(cc3OC(O1)(C2O)c1ccc(cc1)O)O InChI=1S/C30H24O9/c31-17-6-1-14(2-7-17)27-21(35)11-15-3-10-22-25(28(15)37-27)26-24-20(34)12-19(33)13-23(24)39-30(38-22,29(26)36)16-4-8-18(32)9-5-16/h1-10,12-13,21,26-27,29,31-36H,11H2 528.14 5319216 BXGC0026849 pseudoginsenoside RT5 C36H62O10 PSOUXXNNRFNUAY-JLXGCTMESA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@]4(C)CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]3([C@@H]2C(C)(C)[C@@H](O)CC3)C)O)[C@]2(C)CC[C@@H](O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29-,30+,33+,34+, (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxa 654.43 21633075 BXGC0026850 stigmastane-3,6-dione C29H48O2 HMMVBUVVQLUGQA-KSYQFOCASA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26?,28-,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione 428.37 13992093 BXGC0026851 annonacinone C35H62O7 WVAPCAKZINGVII-DOXWYWRGSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34+/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-8-oxotridecyl]-2-methyl-2H-furan-5-one 594.45 14456327 CHEMBL110183 BXGC0026852 Angeloylisogomisin O C28H34O8 PZUDCPSZWPLXKT-XXDSNBTQSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](C)[C@@H](C)Cc2c(c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)/C InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23+/m0/s1 498.23 91864463 BXGC0026853 Caesalpinin C24H30O8 BYGPNBOCMIOVDR-FBNJSBNQSA-N CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3c([C@@]2(C)O)cco3)[C@@]2([C@]3([C@H]1OC(=O)C)O[C@]3(C)[C@H](CC2=O)C)C InChI=1S/C24H30O8/c1-11-9-17(27)21(4)15-10-16-14(7-8-29-16)22(5,28)18(15)19(30-12(2)25)20(31-13(3)26)24(21)23(11,6)32-24/h7-8,11,15,18-20,28H,9-10H2,1-6H3/t11-,15-,18-,19+,20-,21-,22+,23+,24-/m0/s1 446.19 15329770 BXGC0026854 Cowagarcinone E C31H36O8 UOQPQEKMOLGUPY-PAUOAVIZSA-N COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)c(=O)c1c(o2)cc(c(c1O)C/C=C(\COC(=O)C)/C)O InChI=1S/C31H36O8/c1-17(2)8-7-9-18(3)10-13-22-27-25(15-24(34)31(22)37-6)39-26-14-23(33)21(29(35)28(26)30(27)36)12-11-19(4)16-38-20(5)32/h8,10-11,14-15,33-35H,7,9,12-13,16H2,1-6H3/b18-10+,19-11- [(Z)-4-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-7-methoxy-9-oxoxanthen-2-yl]-2-methylbut-2-enyl] acetate 536.24 11421303 BXGC0026855 Pectolinarin C29H34O15 DUXQKCCELUKXOE-CBBZIXHGSA-N COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 622.19 168849 50046953 CHEMBL445978 BXGC0026856 Picraquassioside C C28H38O14 UAWIBXORCBDCBZ-DVPXTGAWSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)CO InChI=1S/C28H38O14/c1-36-16-8-14(6-5-7-29)9-17(37-2)26(16)40-20(12-30)22(32)15-10-18(38-3)27(19(11-15)39-4)42-28-25(35)24(34)23(33)21(13-31)41-28/h5-6,8-11,20-25,28-35H,7,12-13H2,1-4H3/b6-5+/t20-,21-,22-,23-,24+,25-,28+/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 598.23 10077272 BXGC0026857 endoperoxide hormone G3 C14H20O5 UBYZFUSXTLJWFM-UHFFFAOYSA-N O=C1C2=CC(C)(C)OOC2(O)C(C(=O)C1(C)C)(C)C InChI=1S/C14H20O5/c1-11(2)7-8-9(15)12(3,4)10(16)13(5,6)14(8,17)19-18-11/h7,17H,1-6H3 8a-hydroxy-3,3,6,6,8,8-hexamethyl-1,2-benzodioxine-5,7-dione 268.13 11207902 CHEMBL445267 BXGC0026858 Deoxyfuconojirimycin C6H13NO3 VYOCYWDJTQRZLC-KCDKBNATSA-N O[C@@H]1CN[C@H]([C@H]([C@H]1O)O)C InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m0/s1 (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol 147.09 122618 DFU 50065258 CHEMBL314772 BXGC0026859 n.a C25H41NO7 JVBLTQQBEQQLEV-BGYSATKISA-N COC[C@]12CCC(C34C2C(OC)C(C3N(C1)CC)(O)[C@@]1(C2C4CC(C2OC)[C@H](C1)OC)O)O InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13?,14?,15-,16?,17?,18?,19?,20?,21?,22-,23+,24?,25?/m0/s1 467.29 24883559 BXGC0026860 Taccalonolide F C33H42O13 JCKZPCQDUVAISV-UHFFFAOYSA-N CC(=O)OC1C(O)C2C(C3C1(C)C1C(C)C=C4C(C1C3OC(=O)C)C(C)(O)C(=O)O4)C(O)C(=O)C1C2(C)C(OC(=O)C)C2OC2C1 InChI=1S/C33H42O13/c1-10-8-15-20(33(7,41)30(40)46-15)18-19(10)32(6)22(27(18)42-11(2)34)17-21(25(39)28(32)43-12(3)35)31(5)14(23(37)24(17)38)9-16-26(45-16)29(31)44-13(4)36/h8,10,14,16-22,24-29,38-39,41H,9H2,1-7H3 646.26 5321584 BXGC0026861 Bruceajavanone B C39H54O9 VHSSRYWNDNRRKP-MQMQKFRZSA-N C/C=C(/C(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2([C@H]1[C@@]1(C)C=CC(=O)C([C@@H]1C[C@H]2OC(=O)C)(C)C)C)[C@@H]1C[C@H](O[C@@H]1OC(=O)C)[C@@H]1OC1(C)C)\C InChI=1S/C39H54O9/c1-12-20(2)33(43)46-26-19-38(10)24(23-17-25(32-36(7,8)48-32)47-34(23)45-22(4)41)13-14-27(38)39(11)30(44-21(3)40)18-28-35(5,6)29(42)15-16-37(28,9)31(26)39/h12,14-16,23-26,28,30-32,34H,13,17-19H2,1-11H3/b20-12+/t23-,24-,25-,26+,28-,30+,31+ [(5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate 666.38 44582340 CHEMBL474007 BXGC0026862 (2S)-7-Hydroxy-8-methoxyflavanone C16H14O4 FYIPCBNZSKNQSP-AWEZNQCLSA-N COc1c(O)ccc2c1O[C@@H](CC2=O)c1ccccc1 InChI=1S/C16H14O4/c1-19-16-12(17)8-7-11-13(18)9-14(20-15(11)16)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1 (2S)-7-hydroxy-8-methoxy-2-phenyl-2,3-dihydrochromen-4-one 270.09 15549894 BXGC0026863 guaijaverin C20H18O11 PZZRDJXEMZMZFD-RLDUMJPOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H](C(C1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15?,17?,20-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 434.08 44259215 BXGC0026864 n.a C10H16O2 ORXOHVOZOHQUKA-WPRPVWTQSA-N CC1=C[C@@H]([C@@H](C(=O)C1)C(C)C)O InChI=1S/C10H16O2/c1-6(2)10-8(11)4-7(3)5-9(10)12/h4,6,8,10-11H,5H2,1-3H3/t8-,10-/m0/s1 168.12 131005458 BXGC0026865 n.a C27H30O14 JQBGHPSWCYMYRU-WUSKNVGPSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c1c(=O)c(co2)c1ccc(cc1)O InChI=1S/C27H30O14/c1-36-16-6-13(7-17-19(16)20(30)14(8-37-17)11-2-4-12(28)5-3-11)40-27-25(35)23(33)22(32)18(41-27)10-39-26-24(34)21(31)15(29)9-38-26/h2-8,15,18,21-29,31-35H,9-10H2,1H3/t15-,18-,21+,22-,23+,24-,25-,26+,27-/m1/s1 578.16 BXGC0026866 n.a C23H28O11 YDWODLQEUPYKGJ-FELCYMMKSA-N COC(=O)[C@]12OC[C@]34C2[C@@H](OC(=O)C)C(=O)OC4CC2[C@](C3C([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10?,12?,14?,15-,16?,17?,18+,21+,22-,23-/m1/s1 480.16 10073874 BXGC0026867 n.a C30H26O10 JSHLJKSNROBZCN-NOCJROPBSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)ccc2[C@@H]([C@H]1O)c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)29-27(38)25(17-7-6-16(32)10-24(17)39-29)26-22(36)12-20(34)18-11-23(37)28(40-30(18)26)14-3-8-19(33)21(35)9-14/h1-10,12,23,25,27-29,31-38H,11H2/t23-,25-,27-,28-,29+/m1/s1 (2R,3R)-8-[(2S,3R,4R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 546.15 14353357 50447860 CHEMBL3114757 BXGC0026868 n.a C27H48O6 VMZVTDDPYWDWGH-FPLHPTTLSA-N OCC[C@]1(C)[C@H](CC[C@H]1[C@@H]1C[C@@H](CO)[C@H]2[C@](C1=O)(CO)C[C@@H]([C@H](C2)O)O)[C@@H](CCC(C)C)C InChI=1S/C27H48O6/c1-16(2)5-6-17(3)20-7-8-21(26(20,4)9-10-28)19-11-18(14-29)22-12-23(31)24(32)13-27(22,15-30)25(19)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24+,26-,27-/m1/s1 468.35 BXGC0026869 Rhinacanthin C C25H30O5 HBWJZSWEQJLURT-QIGLBIQCSA-N C/C=C(/CC/C=C(/C(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C)\C)\C InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,28H,9-10,14-15H2,1-5H3/b16-6+,17-11+ 410.21 CHEMBL462962 BXGC0026870 (+)-Leucoxine C20H21NO5 NPNKBZWPJLBZHB-ZDUSSCGKSA-N COc1c(OC)cc2c(c1O)C[C@H]1c3c2c2OCOc2cc3CCN1C InChI=1S/C20H21NO5/c1-21-5-4-10-6-15-19(26-9-25-15)17-11-8-14(23-2)20(24-3)18(22)12(11)7-13(21)16(10)17/h6,8,13,22H,4-5,7,9H2,1-3H3/t13-/m0/s1 355.14 101602196 BXGC0026871 n.a C10H14O5 NZBCOJZIKRIKRS-NRNPDCPVSA-N CO[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]2([C@H]1O2)CO)O InChI=1S/C10H14O5/c1-13-7-5-2-3-14-9(12)6(5)10(4-11)8(7)15-10/h2-3,5-9,11-12H,4H2,1H3/t5-,6-,7+,8+,9-,10-/m1/s1 214.08 BXGC0026872 (R)-3-Hydroxyl-2,9,10-Trimethoxytetrahyrdooxyprotoberberine C20H23NO4 BMCZTYDZHNTKPR-MRXNPFEDSA-N COc1c(OC)ccc2c1CN1CCc3c([C@H]1C2)cc(c(c3)O)OC InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 (13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol 341.16 12304090 50429054 CHEMBL2334886 BXGC0026873 n.a C20H34O FZSRMADKTOBCNT-BTRLNHGYSA-N C[C@]1(O)C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16+,18-,19-,20+/m0/s1 290.26 BXGC0026874 Thujopsadiene C15H22 HIRCZOSUMSSTDU-UHFFFAOYSA-N CC1=CCC2(C3(C1C3)C(C)(C)C=CC2)C InChI=1S/C15H22/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h5-7,12H,8-10H2,1-4H3 2,4a,8,8-tetramethyl-1,1a,4,5-tetrahydrocyclopropa[j]naphthalene 202.17 6428961 BXGC0026875 5-methyltetrathiane C3H6S4 MUHSSCIXCFPQHS-UHFFFAOYSA-N CC1CSSSS1 InChI=1S/C3H6S4/c1-3-2-4-6-7-5-3/h3H,2H2,1H3 5-methyltetrathiane 169.94 5319787 BXGC0026876 (R)-N-trans-Feruloyloctopamine C18H19NO5 VJSCHQMOTSXAKB-CFZDNBDDSA-N COc1cc(/C=C/C(=NC[C@@H](c2ccc(cc2)O)O)O)ccc1O InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+/t16-/m0/s1 (E)-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 329.13 11151622 CHEMBL1802149 BXGC0026877 5,7,3'-Trihydroxy-3,6,8,4'-Tetramethoxyflavone C19H18O9 HUCUBQBJTIMKKN-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C19H18O9/c1-24-10-6-5-8(7-9(10)20)15-18(26-3)13(22)11-12(21)17(25-2)14(23)19(27-4)16(11)28-15/h5-7,20-21,23H,1-4H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,8-trimethoxychromen-4-one 390.1 21599528 CHEMBL1094282 BXGC0026878 (2S)-5,7-Dimethoxy-3',4'-methylenedioxyflavanone C18H16O6 MBVOWARNXXLUSL-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)OC)c1ccc2c(c1)OCO2 InChI=1S/C18H16O6/c1-20-11-6-16(21-2)18-12(19)8-14(24-17(18)7-11)10-3-4-13-15(5-10)23-9-22-13/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1 (2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one 328.09 10336604 BXGC0026879 n.a C34H24O22 UCTUGQCJSNXNNR-FEGNPHFYSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O InChI=1S/C34H24O22/c35-6-16-23(44)28(55-30(46)7-1-11(36)19(40)12(37)2-7)29(34(50)52-16)56-33(49)10-4-13(38)20(41)24(45)25(10)51-15-5-9-18-17-8(31(47)54-27(18)22(15)43)3-14(39)21(42)26(17)53-32(9)48/h1-5,16,23,28-29,34-45,50H,6H2/t16-,23-,28+,29-,34-/m1/s1 784.08 5316073 BXGC0026880 5-O-Methylxanthone V1 C24H24O6 PZHQEWQFKUTZTQ-UHFFFAOYSA-N COc1c(O)ccc2c1oc1c(CC=C(C)C)c3OC(C)(C)C=Cc3c(c1c2=O)O InChI=1S/C24H24O6/c1-12(2)6-7-15-20-14(10-11-24(3,4)30-20)19(27)17-18(26)13-8-9-16(25)23(28-5)22(13)29-21(15)17/h6,8-11,25,27H,7H2,1-5H3 5,9-dihydroxy-10-methoxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 408.16 12178329 CHEMBL2147810 BXGC0026881 (8alpha,9beta,13alpha,14beta,17alpha,18beta)-21,21-Dimethyl-29,30-dinorgammacerane-3beta,22alpha-diol diacetate C34H56O4 CLQNVQHFNHHVRX-IWOPKFDISA-N CC(=O)O[C@@H]1[C@H]2CC[C@]3([C@H]([C@]2(C)CCC1(C)C)CC[C@@H]1[C@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C InChI=1S/C34H56O4/c1-21(35)37-27-15-16-32(8)24(30(27,5)6)14-18-34(10)26(32)12-11-25-31(7)20-19-29(3,4)28(38-22(2)36)23(31)13-17-33(25,34)9/h23-28H,11-20H2,1-10H3/t23-,24+,25+,26+,27+,28-,31-,32+,33+,34+/m1/s1 [(3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-9-acetyloxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate 528.42 21574568 BXGC0026882 Bornyl chloride C10H17Cl XXZAOMJCZBZKPV-UHFFFAOYSA-N ClC1CC2C(C1(C)CC2)(C)C InChI=1S/C10H17Cl/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3 3-chloro-4,7,7-trimethylbicyclo[2.2.1]heptane 172.1 10048 BXGC0026883 15alpha-Hydroxytomatidine C27H45NO3 FBBNBCYJERUAGT-VXGMPZRRSA-N C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1 431.34 102093832 BXGC0026884 2-methyl-5-(8Z,11Z)-8,11,14-pentadecatrienyl-1,3-benzenediol C22H32O2 UKMBKJYRCZVQFL-AFJQJTPPSA-N C=CC/C=C\C/C=C\CCCCCCCc1cc(O)c(c(c1)O)C InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5-,9-8- 2-methyl-5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol 328.24 13732723 CHEMBL470345 BXGC0026885 Artocarpuate A C26H38O3 JEJMDPMXZVPATB-ZPCGSGGZSA-N CC(=O)O[C@H]1CC[C@]23C(=CC[C@@H]4[C@@]3(C2)CC[C@]2([C@@]4(C)CC[C@@H]2C(=O)C)C)C1(C)C InChI=1S/C26H38O3/c1-16(27)18-9-11-24(6)20-8-7-19-22(3,4)21(29-17(2)28)10-12-25(19)15-26(20,25)14-13-23(18,24)5/h7,18,20-21H,8-15H2,1-6H3/t18-,20+,21+,23-,24+,25-,26+/m1/s1 398.28 16112793 BXGC0026886 Taxuspinanane J C40H44O12 PPZXDJGRIUOJEB-ODILUHENSA-N O=C(O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)/C=C/c1ccccc1 InChI=1S/C40H44O12/c1-22-27(50-30(44)18-17-25-13-9-7-10-14-25)20-40(47)35(51-36(46)26-15-11-8-12-16-26)33-38(6,28(43)19-29-39(33,21-48-29)52-24(3)42)34(45)32(49-23(2)41)31(22)37(40,4)5/h7-18,27-29,32-33,35,43,47H,19-21H2,1-6H3/b18-17+/t27-,28-,29+,32+,33- 716.28 5321740 BXGC0026887 n.a C22H22O6 KSXQVRGDUCBPNX-LBPRGKRZSA-N COc1cc(O)c(c2c1C[C@@H](CO2)c1ccc(c2c1OC(C)(C)C=C2)O)C=O InChI=1S/C22H22O6/c1-22(2)7-6-14-17(24)5-4-13(21(14)28-22)12-8-15-19(26-3)9-18(25)16(10-23)20(15)27-11-12/h4-7,9-10,12,24-25H,8,11H2,1-3H3/t12-/m0/s1 382.14 BXGC0026888 n.a C38H50O6 WBBLTYZSPRMLOP-FEAAGDDYSA-N CC(=CC[C@@]12C[C@H](CC=C(C)C)C([C@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)CCC=C(C)C InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)18-19-37-22-28(15-13-24(3)4)36(8,9)38(35(37)44,20-17-25(5)6)34(43)31(33(37)42)32(41)27-14-16-29(39)30(40)21-27/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/t28-,37+,38-/m0/s1 602.36 BXGC0026889 Tomentogenin C21H36O5 VLJHJGYZWGQIKC-VBDNBMKMSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@]2(O)[C@H](O)C)C)C InChI=1S/C21H36O5/c1-12(22)20(25)8-9-21(26)15-5-4-13-10-14(23)6-7-18(13,2)16(15)11-17(24)19(20,21)3/h12-17,22-26H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17-,18+,19-,20-,21+/m1/s1 (3S,5S,8R,9S,10S,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,14,17-tetrol 368.26 101686475 BXGC0026890 Schaftoside C26H28O16 NIABBGMPPWXWOJ-AJHWVGOQSA-N OC[C@H]1O[C@@H](Oc2c(O)c(O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)c3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O16/c27-6-13-16(32)18(34)20(36)26(40-13)41-23-17(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-22(14)24(21(23)37)42-25-19(35)15(31)11(30)7-38-25/h1-5,11,13,15-16,18-20,25-28,30-37H,6-7H2/t11-,13+,15-,16+,18-,19+,20+,25-,26-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 596.14 45268176 CHEMBL532274 BXGC0026891 (+)-norpurpureine C21H25NO5 MXTWKFQBYULPCY-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(c(c3CCN1)OC)OC InChI=1S/C21H25NO5/c1-23-15-9-11-8-14-17-12(6-7-22-14)19(25-3)21(27-5)20(26-4)18(17)13(11)10-16(15)24-2/h9-10,14,22H,6-8H2,1-5H3/t14-/m0/s1 (6aS)-1,2,3,9,10-pentamethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 371.17 15286670 CHEMBL463572 BXGC0026892 arjungenin C30H48O6 IFIQVSCCFRXSJV-NWCCWSSZSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22+,23+,26+,27+,28-,29-,30+/m1/s1 (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 12444386 CHEMBL499598 BXGC0026893 5-O-?-xylopyranosyl-gentisic acid C12H14O8 OGFQCMFLQIYVSQ-KLBPJQLPSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1ccc(c(c1)C(=O)O)O InChI=1S/C12H14O8/c13-7-2-1-5(3-6(7)11(17)18)20-12-10(16)9(15)8(14)4-19-12/h1-3,8-10,12-16H,4H2,(H,17,18)/t8-,9+,10-,12+/m1/s1 2-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoic acid 286.07 91481131 BXGC0026894 5,7-Dihydroxy-3-(4-Hydroxyphenyl)-6,8-Bis(3-Methylbut-2-Enyl)Chromen-4-One C25H26O5 UCHYSPNEUSDFQR-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one 406.18 480783 50442403 CHEMBL494252 BXGC0026895 N-Methylpropandiamin C4H12N2 OMMKTOYORLTRPN-UHFFFAOYSA-N CCC(NC)N InChI=1S/C4H12N2/c1-3-4(5)6-2/h4,6H,3,5H2,1-2H3 1-N'-methylpropane-1,1-diamine 88.1 22182297 BXGC0026896 n.a C32H50O6 VDRUYLBWRJLWEF-YOCMXNDKSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1C[C@@H](O)C(=C2)C(=O)C)C)OC(=O)C[C@@H](OC(=O)C)C)C)C InChI=1S/C32H50O6/c1-9-29(5)12-10-13-30(6)24(29)11-14-31(7)25-16-23(35)22(20(3)33)18-32(25,8)27(17-26(30)31)38-28(36)15-19(2)37-21(4)34/h18-19,23-27,35H,9-17H2,1-8H3/t19-,23+,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1 530.36 BXGC0026897 n.a C30H46O4 FIADIPXEFYWJQV-KRDYVVCUSA-N O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@H]1C(C)(C)C(=O)CC3)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C(=O)O InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h18-21,23-24,31H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20-,21+,23+,24+,27+,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 470.34 BXGC0026898 mesaconitine C33H45NO11 XUHJBXVYNBQQBD-TUWOXVOMSA-N COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31 631.3 441747 CHEMBL3400310 BXGC0026899 Levatin C19H20O5 UNKJMPBJRRFBEL-UJYOZEIHSA-N C=C1CC[C@]23[C@@H]([C@]41C[C@H](OC4=O)c1cocc1)CC[C@H](C2)OC3=O InChI=1S/C19H20O5/c1-11-4-6-18-8-13(23-16(18)20)2-3-15(18)19(11)9-14(24-17(19)21)12-5-7-22-10-12/h5,7,10,13-15H,1-4,6,8-9H2/t13-,14+,15+,18-,19-/m1/s1 328.13 90662094 CHEMBL2374350 BXGC0026900 n.a C34H52O7 GBTJXNUSKMXKNC-JMXKGEPDSA-N CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@H](OC1=O)C)C)(C)[C@@H](OC(=O)C)C)O InChI=1S/C34H52O7/c1-9-22(36)17-28(37)41-27-18-26-32(6)15-10-14-31(5,20(3)40-21(4)35)24(32)13-16-33(26,7)25-12-11-23-19(2)39-30(38)29(23)34(25,27)8/h19-20,22,24-27,36H,9-18H2,1-8H3/t19-,20+,22+,24+,25+,26-,27+,31-,32+,33+,34-/m1/s1 572.37 BXGC0026901 n.a C36H36O17 IJOGCYCDAZWSPD-IPEKXAEOSA-N OC[C@H]1O[C@@H](O[C@H]2Cc3c(O)cc(c(c3O[C@@H]2c2ccc(c(c2)O)O)[C@@H]2c3c(O)cc(cc3O[C@@H]([C@H]2O)c2ccc(c(c2)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H36O17/c37-11-25-29(46)31(48)32(49)36(52-25)51-24-9-15-18(41)10-22(45)27(35(15)53-33(24)12-1-3-16(39)19(42)5-12)28-26-21(44)7-14(38)8-23(26)50-34(30(28)47)13-2-4-17(40)20(43)6-13/h1-8,10,24-25,28-34,36-49H,9,11H2/t24-,25+,28-,29+,30-,31-,32+,3 740.2 BXGC0026902 Chlorogenin C28H48O4 STCGEEFQLSTNRZ-ARXFIZTISA-N CC[C@H]1[C@H](C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O[C@@]1(C)CC[C@H](CO1)C InChI=1S/C28H48O4/c1-6-20-25(32-28(5)12-7-17(2)16-31-28)15-22-19-14-24(30)23-13-18(29)8-10-27(23,4)21(19)9-11-26(20,22)3/h17-25,29-30H,6-16H2,1-5H3/t17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1 (3S,5S,6S,8R,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol 448.36 52931478 BXGC0026903 1-(5-Hydroxy-2,2-Dimethylchromen-6-Yl)-3-(4-Hydroxyphenyl)Propan-1-One C20H20O4 BHFVJSQVKWDKGD-UHFFFAOYSA-N Oc1ccc(cc1)CCC(=O)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-4,6-8,10-12,21,23H,5,9H2,1-2H3 1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)propan-1-one 324.14 9973521 CHEMBL185018 BXGC0026904 quebrachitol C7H14O6 DSCFFEYYQKSRSV-CIXXMWBBSA-N COC1C(O)C(O)C([C@H](C1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4?,5?,6?,7?/m1/s1 (2R)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 6708691 BXGC0026905 robustaflavone-7,4'-dimethyl ether C32H22O10 JPWWBJLDWCIZJM-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)OC InChI=1S/C32H22O10/c1-39-18-10-20(34)30-22(36)12-26(42-27(30)11-18)16-5-8-24(40-2)19(9-16)29-21(35)14-28-31(32(29)38)23(37)13-25(41-28)15-3-6-17(33)7-4-15/h3-14,33-35,38H,1-2H3 5,7-dihydroxy-6-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)chromen-4-one 566.12 10816812 CHEMBL453554 BXGC0026906 4-[(E)-2-[(1R,4As,5R,6R,8Ar)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylidene-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-1-Yl]Ethenyl]-2H-Furan-5-One C20H28O4 XMJAJFVLHDIEHF-CRBRZBHVSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 332.2 5708351 CHEMBL361568 BXGC0026907 1,4,6-tri-O-galloyl-beta-D-glucose C27H24O18 SUAXOYITDJNGFM-BTPAJHBMSA-N O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1 [(2R,3S,4R,5R,6S)-4,5-dihydroxy-3,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.1 10077822 CHEMBL450636 BXGC0026908 7,10-Pentadecadiynoicacid C15H22O2 OCIQDJYHPBDJQX-UHFFFAOYSA-N CCCCC#CCC#CCCCCCC(=O)O InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,7,10-14H2,1H3,(H,16,17) pentadeca-7,10-diynoic acid 234.16 30942 BXGC0026909 10-Dehydrohecogenin C26H38O3 UZZLERCBIMSHIT-SOUZBSRVSA-N C[C@@H]1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CCC3C(=C1C=C2)CC[C@@H](C3)O)C InChI=1S/C26H38O3/c1-15-8-11-26(28-14-15)16(2)24-23(29-26)13-22-21-6-4-17-12-18(27)5-7-19(17)20(21)9-10-25(22,24)3/h9-10,15-18,21-24,27H,4-8,11-14H2,1-3H3/t15-,16?,17?,18+,21?,22?,23?,24?,25+,26?/m1/s1 398.28 5316452 BXGC0026910 pungenin C14H18O8 AOXMCWFZPZRDPE-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O8/c1-6(16)7-2-3-8(17)9(4-7)21-14-13(20)12(19)11(18)10(5-15)22-14/h2-4,10-15,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1 1-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 314.1 12314759 CHEMBL1092512 BXGC0026911 9,9cbeta-Dimethyl-2aalpha,3,4,5,5abeta,6,9bbeta,9c-octahydro-2H-naphtho[1,8-bc:3,2-b']difuran-2-one C15H18O3 KTALFCIOJDCGJF-NRWDQBFYSA-N O=C1O[C@@H]2[C@@]3([C@@H]1CCC[C@@H]3Cc1c2c(C)co1)C InChI=1S/C15H18O3/c1-8-7-17-11-6-9-4-3-5-10-14(16)18-13(12(8)11)15(9,10)2/h7,9-10,13H,3-6H2,1-2H3/t9-,10-,13+,15+/m1/s1 246.13 14307934 CHEMBL2252623 BXGC0026912 tectoridin C22H22O11 CNOURESJATUGPN-UDEBZQQRSA-N OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 462.12 5281810 CHEMBL520214 BXGC0026913 2,6-diprenyl-4-vinylphenol C18H24O KYRCGTTZJGLEPD-UHFFFAOYSA-N C=Cc1cc(CC=C(C)C)c(c(c1)CC=C(C)C)O InChI=1S/C18H24O/c1-6-15-11-16(9-7-13(2)3)18(19)17(12-15)10-8-14(4)5/h6-8,11-12,19H,1,9-10H2,2-5H3 4-ethenyl-2,6-bis(3-methylbut-2-enyl)phenol 256.18 10214641 BXGC0026914 n.a C30H42O15 WIQDKZLWADSPMQ-NIHHXNTQSA-N OC[C@H]1O[C@@H](Oc2c(CC=C(C)C)cc(c(c2O)C/C=C(/CO)\C)[C@H](C(=O)O)OC(=O)C[C@](CC(=O)O)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H42O15/c1-14(2)5-7-16-9-18(27(28(40)41)44-21(35)11-30(4,42)10-20(33)34)17(8-6-15(3)12-31)22(36)26(16)45-29-25(39)24(38)23(37)19(13-32)43-29/h5-6,9,19,23-25,27,29,31-32,36-39,42H,7-8,10-13H2,1-4H3,(H,33,34)(H,40,41)/b15-6+/t19-,23-,24+,25-,27-, 642.25 BXGC0026915 Flavotorresin C17H20O7 ZCBYBXRTTQDNBP-UHFFFAOYSA-N COC1(OC)CCC(CC1)(O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C17H20O7/c1-22-17(23-2)5-3-16(21,4-6-17)14-9-12(20)15-11(19)7-10(18)8-13(15)24-14/h7-9,18-19,21H,3-6H2,1-2H3 5,7-dihydroxy-2-(1-hydroxy-4,4-dimethoxycyclohexyl)chromen-4-one 336.12 16655220 BXGC0026916 alpinetin C16H14O4 QQQCWVDPMPFUGF-ZDUSSCGKSA-N COc1cc(O)cc2c1C(=O)C[C@H](O2)c1ccccc1 InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1 (2S)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one 270.09 154279 CHEMBL254825 BXGC0026917 n.a C16H22Cl5N3O2S HRTWOYRCWPBHAL-DCAQKATOSA-N ClC([C@H](CC(=O)N([C@H](C(=NCc1nccs1)O)C[C@@H](C(Cl)(Cl)Cl)C)C)C)Cl InChI=1S/C16H22Cl5N3O2S/c1-9(14(17)18)6-13(25)24(3)11(7-10(2)16(19,20)21)15(26)23-8-12-22-4-5-27-12/h4-5,9-11,14H,6-8H2,1-3H3,(H,23,26)/t9-,10-,11-/m0/s1 494.99 BXGC0026918 6-hydroxy-7,8-dimethoxycoumarin C11H10O5 ULJXDXSBXDSMLE-UHFFFAOYSA-N COc1c(OC)c(O)cc2c1oc(=O)cc2 InChI=1S/C11H10O5/c1-14-10-7(12)5-6-3-4-8(13)16-9(6)11(10)15-2/h3-5,12H,1-2H3 6-hydroxy-7,8-dimethoxychromen-2-one 222.05 11345068 CHEMBL469432 BXGC0026919 n.a C18H22O4 FJLKGWBSLJSOKF-LBPRGKRZSA-N CC(=CC(=O)c1cc(cc(c1O)C(=O)C=C(C)C)[C@@H](O)C)C InChI=1S/C18H22O4/c1-10(2)6-16(20)14-8-13(12(5)19)9-15(18(14)22)17(21)7-11(3)4/h6-9,12,19,22H,1-5H3/t12-/m0/s1 302.15 BXGC0026920 Pulcharrin G C27H34O5 FWMYDXJJKFZPHW-WVTZLOSNSA-N O=C(c1ccccc1)O[C@@H]1[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@@H]1O)(O)C(C)(C)CCC2)C InChI=1S/C27H34O5/c1-16-18-11-14-31-20(18)15-19-21(16)22(32-24(29)17-9-6-5-7-10-17)23(28)27(30)25(2,3)12-8-13-26(19,27)4/h5-7,9-11,14,16,19,21-23,28,30H,8,12-13,15H2,1-4H3/t16-,19-,21-,22+,23+,26+,27+/m0/s1 [(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] benzoate 438.24 11750983 BXGC0026921 Euperfolide C20H22O7 IPFKLTPOAQBHJC-IWAUUZOWSA-N C/C=C(/C(=O)O[C@@]12CC=C([C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1C(=O)[C@@H]1[C@@]2(C)O1)CO)\C InChI=1S/C20H22O7/c1-5-9(2)17(23)27-20-7-6-11(8-21)13(20)15-12(10(3)18(24)25-15)14(22)16-19(20,4)26-16/h5-6,12-13,15-16,21H,3,7-8H2,1-2,4H3/b9-5+/t12-,13-,15+,16-,19-,20+/m1/s1 374.14 71587228 BXGC0026922 Ardisianoside F C58H96O27 OCLRKHSJKXGXRY-JOONIPAFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C) InChI=1S/C58H96O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)8 1224.61 16109775 CHEMBL413646 BXGC0026923 Enanderianin C C22H30O7 UDOQTYDWKGQXFY-CPTOOYOSSA-N CC(=O)OC[C@]1(C)CC[C@H](C23[C@@H]1[C@@H](O)[C@@](O)(OC2)C12[C@H]3CC[C@H](C1)C(=C)C2=O)O InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15-,16-,18-,19+,20?,21?,22-/m1/s1 406.2 102587877 BXGC0026924 Chaenomic acid B C18H32O6 FJZXLCCATXFBKE-YTWVVPENSA-N CC[C@H](/C=C/[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O)O InChI=1S/C18H32O6/c1-2-14(19)10-12-16(21)17(22)13-11-15(20)8-6-4-3-5-7-9-18(23)24/h10-17,19-22H,2-9H2,1H3,(H,23,24)/b12-10+,13-11+/t14-,15+,16+,17+/m1/s1 (9S,10E,12S,13S,14E,16R)-9,12,13,16-tetrahydroxyoctadeca-10,14-dienoic acid 344.22 102339345 BXGC0026925 Linderanlide C C15H18O4 AISWISKDODQMAG-PRSHDEELSA-N O=C1O[C@@H]2C(=C1C)C[C@@H]1[C@](C2)(C)C=C[C@H]([C@@]21CO2)O InChI=1S/C15H18O4/c1-8-9-5-11-14(2,6-10(9)19-13(8)17)4-3-12(16)15(11)7-18-15/h3-4,10-12,16H,5-7H2,1-2H3/t10-,11+,12+,14+,15-/m0/s1 (4aR,5R,6R,8aS,9aS)-6-hydroxy-3,8a-dimethylspiro[4a,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one 262.12 54763989 CHEMBL3594245 BXGC0026926 Ethyl 4-O-(3-O-methyl-6-deoxy-beta-D-glucopyranosyl)-3-O-methyl-2,6-dideoxy-beta-D-glucopyranoside C16H30O8 LYTHASQZLYCEJZ-WPMSVZFXSA-N CCO[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O InChI=1S/C16H30O8/c1-6-21-11-7-10(19-4)14(9(3)22-11)24-16-13(18)15(20-5)12(17)8(2)23-16/h8-18H,6-7H2,1-5H3/t8-,9-,10-,11-,12-,13-,14-,15+,16+/m1/s1 (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,6R)-6-ethoxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol 350.19 101490301 BXGC0026927 n.a C10H10O4 NNADFONXCWKMRA-YFKPBYRVSA-N C[C@@H]1OC(=O)c2c(C1)ccc(c2O)O InChI=1S/C10H10O4/c1-5-4-6-2-3-7(11)9(12)8(6)10(13)14-5/h2-3,5,11-12H,4H2,1H3/t5-/m0/s1 194.06 130776091 BXGC0026928 Pseudolycorine C16H19NO4 CKAHWDNDUGDSLE-ARLBYUKCSA-N COc1cc2CN3CCC4=C[C@@H]([C@H]([C@@H](c2cc1O)[C@H]34)O)O InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1 289.13 443689 CHEMBL586091 BXGC0026929 Alvaradoin F C22H22O9 ANCSMTDJGPZSRP-MGOVIWOVSA-N CC(=O)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)[C@@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O InChI=1S/C22H22O9/c1-8-6-11-14(21-19(28)18(27)20(29)22(31-21)30-9(2)23)10-4-3-5-12(24)15(10)17(26)16(11)13(25)7-8/h3-7,14,18-22,24-25,27-29H,1-2H3/t14-,18-,19-,20-,21-,22+/m1/s1 [(2R,3R,4R,5R,6R)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate 430.13 44424597 CHEMBL229574 BXGC0026930 ipolamiide C17H26O11 RWMXKBUPLSNIJL-BHBNKKJBSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)CC3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1 methyl (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 406.15 442425 BXGC0026931 Alphaxalone C21H32O3 DUHUCHOQIDJXAT-UHFFFAOYSA-N OC1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2C(=O)C)C)C InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3 17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one 332.24 256278 BXGC0026932 3-Oxo-6alpha-hydroxylupa-20(30)-ene-28-oic acid C30H46O4 FIADIPXEFYWJQV-OWZHSNCSSA-N O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C(=O)O InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h18-21,23-24,31H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20-,21+,23+,24-,27+,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7S,7aR,11aR,11bR,13aR,13bR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 470.34 21636123 BXGC0026933 Plantainoside D C29H36O16 CBZYUWGJNYOKHT-ZKDZFUIGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)O)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1 [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 9986606 50269518 CHEMBL452413 BXGC0026934 E,E-10,12-Hexadecadien-1-ol acetate C18H32O2 CMCBHGAXGCXMIP-ISTTXYCBSA-N CCC/C=C\C=C/CCCCCCCCCOC(=O)C InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h5-8H,3-4,9-17H2,1-2H3/b6-5-,8-7- [(10Z,12Z)-hexadeca-10,12-dienyl] acetate 280.24 5363372 BXGC0026935 Triclosan C12H7Cl3O2 XEFQLINVKFYRCS-UHFFFAOYSA-N Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H 5-chloro-2-(2,4-dichlorophenoxy)phenol 287.95 5564 DB08604 TCL 8726 CHEMBL849 BXGC0026936 syringopicroside C24H30O11 VBXLWOOOZVFVNF-MUNFHUKUSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)C(=O)C3)C(=O)OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O11/c1-11-16(27)8-14-15(22(31)32-7-6-12-2-4-13(26)5-3-12)10-33-23(18(11)14)35-24-21(30)20(29)19(28)17(9-25)34-24/h2-5,10-11,14,17-21,23-26,28-30H,6-9H2,1H3/t11-,14+,17+,18+,19+,20-,21+,23-,24-/m0/s1 2-(4-hydroxyphenyl)ethyl (1S,4aS,7R,7aS)-7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 494.18 161619 BXGC0026937 Guibourtinidol-7-methyl ether C16H16O4 XPHACJZIOXWENC-GOEBONIOSA-N COc1ccc2c(c1)O[C@@H]([C@H](C2)O)c1ccc(cc1)O InChI=1S/C16H16O4/c1-19-13-7-4-11-8-14(18)16(20-15(11)9-13)10-2-5-12(17)6-3-10/h2-7,9,14,16-18H,8H2,1H3/t14-,16+/m0/s1 (2R,3S)-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol 272.1 15549896 BXGC0026938 6-Methoxyisatin C9H7NO3 MOJHIZLOKWRPIS-UHFFFAOYSA-N COc1ccc2c(c1)NC(=O)C2=O InChI=1S/C9H7NO3/c1-13-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12) 6-methoxy-1H-indole-2,3-dione 177.04 10374972 BXGC0026939 Furanovibsanin D C26H38O5 JXTSCYYSAKVTKY-APLSZBHBSA-N O=CC1=C2O[C@](C[C@H]2[C@@H]([C@@]2(C[C@H]1[C@@H](CC2)C(C)C)C)/C=C/OC(=O)C=C(C)C)(C)OC InChI=1S/C26H38O5/c1-16(2)12-23(28)30-11-9-22-20-14-26(6,29-7)31-24(20)21(15-27)19-13-25(22,5)10-8-18(19)17(3)4/h9,11-12,15,17-20,22H,8,10,13-14H2,1-7H3/b11-9+/t18-,19-,20-,22-,25-,26-/m0/s1 430.27 10950055 BXGC0026940 2-(2,4-Dihydroxyphenyl)-6-hydroxybenzofuran C14H10O4 GYHKMDWFVHCCRA-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1oc2c(c1)ccc(c2)O InChI=1S/C14H10O4/c15-9-3-4-11(12(17)6-9)14-5-8-1-2-10(16)7-13(8)18-14/h1-7,15-17H 4-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol 242.06 15480861 BXGC0026941 8-[4-Oxo-5beta-[(Z)-2-pentenyl]-2-cyclopentene-1alpha-yl]octanoic acid C18H28O3 PMTMAFAPLCGXGK-WGTGFREXSA-N CC/C=C\C[C@H]1[C@H](CCCCCCCC(=O)O)C=CC1=O InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m1/s1 8-[(1R,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid 292.2 14037060 BXGC0026942 n.a C30H44O7 DFDVWAJDFYYBAC-CZKZIGILSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@@H]([C@H]1O)C InChI=1S/C30H44O7/c1-17-26(32)22(34-4)15-25(36-17)37-20-6-9-28(2)19(14-20)5-11-30-12-7-21(18-13-24(31)35-16-18)29(3,27(30)33)10-8-23(28)30/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26-,28+,29-,30-/m1/s1 516.31 BXGC0026943 Toxyloxanthone C C18H16O6 UMGNGSNVYJDUQS-UHFFFAOYSA-N CC1Oc2c(C1(C)C)c(O)c1c(c2)oc2c(c1=O)ccc(c2O)O InChI=1S/C18H16O6/c1-7-18(2,3)13-11(23-7)6-10-12(16(13)22)14(20)8-4-5-9(19)15(21)17(8)24-10/h4-7,19,21-22H,1-3H3 4,8,9-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one 328.09 5495919 53425 CHEMBL459022 BXGC0026944 n.a C27H32O6 LZSUTCMOKIJOBI-FMAYLGMYSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1OC)O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C27H32O6/c1-16(2)7-8-19(17(3)4)13-21-23(30)15-25(33-6)26(27(21)31)22(29)12-10-18-9-11-20(28)14-24(18)32-5/h7,9-12,14-15,19,28,30-31H,3,8,13H2,1-2,4-6H3/b12-10+/t19-/m1/s1 452.22 BXGC0026945 1,7,8-trimethoxypyren-2-ol C19H16O4 WDTIUHCVSBKXKZ-UHFFFAOYSA-N COc1c(OC)cc2c3c1ccc1c3c(cc2)cc(c1OC)O InChI=1S/C19H16O4/c1-21-15-9-11-5-4-10-8-14(20)18(22-2)12-6-7-13(19(15)23-3)17(11)16(10)12/h4-9,20H,1-3H3 1,7,8-trimethoxypyren-2-ol 308.1 10757180 BXGC0026946 Gelomulide C C20H26O4 KZEKXJLGTKNXIP-CDDCSLGMSA-N CC1=C2[C@H](OC1=O)C[C@@H]1[C@]3([C@@H]2O3)CC[C@H]2[C@@]1(C)CCC(=O)C2(C)C InChI=1S/C20H26O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h11-13,16H,5-9H2,1-4H3/t11-,12-,13+,16-,19-,20+/m1/s1 330.18 14286066 BXGC0026947 (2R,3R)-2-(2,4-Dihydroxy-Phenyl)-3,7-Dihydroxy-8-(5-Hydroxy-2-Isopropenyl-5-Methyl-Hexyl)-5-Methoxy-Chroman-4-One C26H32O8 YWHHRFNOJTVNBI-SBCNVUAESA-N COc1cc(O)c(c2c1C(=O)[C@H](O)[C@H](O2)c1ccc(cc1O)O)CC(C(=C)C)CCC(O)(C)C InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14?,23-,25+/m0/s1 (2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one 472.21 10254216 50116713 CHEMBL77703 BXGC0026948 Emoroidocarpan C21H18O5 JDLWWTGCAJYSSZ-ZSDSOXJFSA-N CC(=C)[C@H]1Cc2c(O1)cc1c(c2)[C@@H]2Oc3c([C@@H]2CO1)cc1c(c3)OCO1 InChI=1S/C21H18O5/c1-10(2)15-4-11-3-13-17(6-16(11)25-15)22-8-14-12-5-19-20(24-9-23-19)7-18(12)26-21(13)14/h3,5-7,14-15,21H,1,4,8-9H2,2H3/t14-,15+,21-/m0/s1 350.12 46939886 CHEMBL1224761 BXGC0026949 n.a C18H25NO6 BCJMNZRQJAVDLD-FSUHMXNKSA-N C/C=C/1\C[C@@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15?,18+/m1/s1 351.17 23305084 BXGC0026950 n.a C37H28O12 DQRKXIHYAURKFL-IKFVFQBYSA-N Oc1ccc(cc1)[C@@]12Oc3cc(O)cc(c3[C@H]([C@@H]2OC(=O)c2ccc(cc2)O)c2c(O1)cc(O)c1c2O[C@@H]([C@@H](C1)O)c1ccc(cc1)O)O InChI=1S/C37H28O12/c38-20-7-1-17(2-8-20)33-27(44)15-24-25(42)16-29-31(34(24)46-33)32-30-26(43)13-23(41)14-28(30)48-37(49-29,19-5-11-22(40)12-6-19)35(32)47-36(45)18-3-9-21(39)10-4-18/h1-14,16,27,32-33,35,38-44H,15H2/t27-,32+,33-,35+,37-/m1/s1 664.16 10723070 BXGC0026951 n.a C30H37NO7 HGNVJOIZPKHOCX-QGZFUCHHSA-N COC1=CC[C@@]2([C@]([C@@]31CC(=O)[C@@](O3)(O)C(OC(=O)C)(C)C)(O)CC[C@H]1[C@@]2(C)c2[nH]c3c(c2C1)cccc3)C InChI=1S/C30H37NO7/c1-17(32)37-25(2,3)30(35)22(33)16-28(38-30)23(36-6)12-13-26(4)27(5)18(11-14-29(26,28)34)15-20-19-9-7-8-10-21(19)31-24(20)27/h7-10,12,18,31,34-35H,11,13-16H2,1-6H3/t18-,26+,27+,28+,29-,30+/m1/s1 523.26 BXGC0026952 Elemacarmanin C20H28O7 HHUHNVIGEYMOJY-HAJKQMQPSA-N COC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)CO)C[C@@]([C@@H]([C@H]1O)C(=C)CO)(C)C=C InChI=1S/C20H28O7/c1-7-20(5)8-14(27-18(24)12(3)10-22)15(13(4)19(25)26-6)17(23)16(20)11(2)9-21/h7,14-17,21-23H,1-4,8-10H2,5-6H3/t14-,15+,16+,17-,20+/m0/s1 [(1S,2S,3R,4R,5S)-5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 2-(hydroxymethyl)prop-2-enoate 380.18 13891365 BXGC0026953 2,5-dimethyl-1,6-heptadiene C9H16 QDURDEDFGSDOQY-UHFFFAOYSA-N C=CC(CCC(=C)C)C InChI=1S/C9H16/c1-5-9(4)7-6-8(2)3/h5,9H,1-2,6-7H2,3-4H3 2,5-dimethylhepta-1,6-diene 124.13 534896 BXGC0026954 Altissimacoumarin E C21H28O8 BANQKNDBYSHYOO-VTJXTGGHSA-N COc1cc2ccc(=O)oc2c(c1OC[C@H]([C@@](CC[C@H]1OC1(C)C)(O)C)O)OC InChI=1S/C21H28O8/c1-20(2)15(29-20)8-9-21(3,24)14(22)11-27-18-13(25-4)10-12-6-7-16(23)28-17(12)19(18)26-5/h6-7,10,14-15,22,24H,8-9,11H2,1-5H3/t14-,15-,21-/m1/s1 7-[(2R,3R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-2,3-dihydroxy-3-methylpentoxy]-6,8-dimethoxychromen-2-one 408.18 60201875 CHEMBL2071527 BXGC0026955 Robustine C12H9NO3 VGVNNMLKTSWBAR-UHFFFAOYSA-N COc1c2cccc(c2nc2c1cco2)O InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3 4-methoxyfuro[2,3-b]quinolin-8-ol 215.06 164950 CHEMBL402862 BXGC0026956 n.a C21H36O2 LWPPDVAQDDYKML-LNNXQNCSSA-N COC(=O)C[C@@H](CC[C@H]1C(=CC[C@H]2[C@]1(C)CCCC2(C)C)C)C InChI=1S/C21H36O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h9,15,17-18H,7-8,10-14H2,1-6H3/t15-,17+,18-,21-/m1/s1 320.27 BXGC0026957 3Beta-O-Cis-Feruloylbetulinic Acid C40H56O6 UXUVZTGGSMRNDQ-JCJNXWIESA-N COc1cc(/C=C\C(=O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)ccc1O InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10-/t26-,27+,30-,31 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 632.41 21580170 CHEMBL504666 BXGC0026958 3'-Methoxypropiophenone C10H12O2 LPDJHUUWTGXTCU-UHFFFAOYSA-N CCC(=O)c1cccc(c1)OC InChI=1S/C10H12O2/c1-3-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3 1-(3-methoxyphenyl)propan-1-one 164.08 584765 BXGC0026959 n.a C75H124N14O17 ALXLPJFIZHADTG-IPNDZPKLSA-N NCCC[C@@H](C(=N[C@@H](C(=N[C@@H]1[C@@H](C)OC(=O)[C@@H](N=C(O)/C(=C/C)/N=C([C@@H](N=C([C@H](N=C([C@H](N=C1O)[C@H](CC)C)O)C(C)C)O)Cc1ccccc1)O)C(C)C)O)[C@H](CC)C)O)N=C([C@H]1CCCN1C(=O)[C@@H](C(C)C)N=C([C@H](C(C)C)N=C([C@H]([C@H](O)C)N=C([C@@H](C(C)C)N=C(CCCC InChI=1S/C75H124N14O17/c1-20-43(14)58(70(100)88-61-46(17)106-74(104)57(42(12)13)84-62(92)48(22-3)77-64(94)50(37-47-29-24-23-25-30-47)79-66(96)54(39(6)7)81-69(99)59(44(15)21-2)86-72(61)102)85-63(93)49(31-27-35-76)78-65(95)51-32-28-36-89(51)73(103)56(41(10) (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopent 1492.93 44613907 BXGC0026960 Actinidialactone C10H14O2 ORSRMFUEDMCTJU-QXFUBDJGSA-N O=C1O[C@]2([C@@H]([C@@H]1C)CC=C2C)C InChI=1S/C10H14O2/c1-6-4-5-8-7(2)9(11)12-10(6,8)3/h4,7-8H,5H2,1-3H3/t7-,8+,10+/m0/s1 (3S,3aR,6aS)-3,6,6a-trimethyl-3a,4-dihydro-3H-cyclopenta[b]furan-2-one 166.1 101410414 BXGC0026961 Jasmonic acid C12H18O3 ZNJFBWYDHIGLCU-CMIOBCHKSA-N CC/C=C\C[C@H]1[C@@H](CCC1=O)CC(=O)O InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m0/s1 2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid 210.13 7251180 BXGC0026962 Heteropappussaponin 8 C63H102O32 UPBLRKALZSZROZ-SHSKKIMSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O InChI=1S/C63H102O32/c1-24-44(90-50-41(78)35(72)28(69)19-84-50)45(91-55-48(81)62(83,22-67)23-86-55)43(80)52(87-24)92-46-36(73)29(70)20-85-53(46)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71) [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R 1370.64 101660737 BXGC0026963 Saikosaponin BK1 C48H78O17 PYJMYPPFWASOJX-YSNVVKQWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4C=CC4=C5CC(C)(C)CC[C@@]5([C@@H](C[C@@]34C)O)CO)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11- (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxym 926.52 441945 BXGC0026964 3,6-Hexalobine B C18H23NO AIVNYWNNQMORAQ-KRWDZBQOSA-N CC(=CCc1ccc2c(c1)[nH]cc2C[C@@H]1OC1(C)C)C InChI=1S/C18H23NO/c1-12(2)5-6-13-7-8-15-14(11-19-16(15)9-13)10-17-18(3,4)20-17/h5,7-9,11,17,19H,6,10H2,1-4H3/t17-/m0/s1 3-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-6-(3-methylbut-2-enyl)-1H-indole 269.18 9993241 BXGC0026965 CALANHYDROQUINONE C C17H18O5 JWPAULKSCPEREX-UHFFFAOYSA-N COc1c(OC)c(OC)cc2c1c1c(O)ccc(c1CC2)O InChI=1S/C17H18O5/c1-20-13-8-9-4-5-10-11(18)6-7-12(19)15(10)14(9)17(22-3)16(13)21-2/h6-8,18-19H,4-5H2,1-3H3 302.12 25243533 CHEMBL549613 BXGC0026966 antiquol c C30H48O ZBFPGLKEWSMWSG-WZLOIPHISA-N CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,15,21-22,25-26,31H,9,11,13-14,16-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1 (3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol 424.37 489918 CHEMBL517452 BXGC0026967 Lupinisol A C25H26O6 ALEUBOFIDHNMTA-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC(C(=C)C)O)C InChI=1S/C25H26O6/c1-13(2)5-6-16-9-15(7-8-19(16)26)18-12-31-22-11-21(28)17(10-20(27)14(3)4)24(29)23(22)25(18)30/h5,7-9,11-12,20,26-29H,3,6,10H2,1-2,4H3 5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one 422.17 14237668 BXGC0026968 1-(2-Hydroxy-4-Methoxyphenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One C16H14O4 MOESXQFGHNEYAH-RUDMXATFSA-N COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C16H14O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-10,17,19H,1H3/b9-4+ (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 270.09 6537040 CHEMBL2333805 BXGC0026969 PYRETHRIN I C21H28O3 ROVGZAWFACYCSP-PNUXCVTRSA-N C=C/C=C/CC1=C(C)[C@@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+/t16-,18-,19+/m1/s1 [(1R)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate 328.2 11056553 BXGC0026970 isomitraphylline C21H24N2O4 JMIAZDVHNCCPDM-NWQITLLVSA-N COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@]21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21-/m0/s1 methyl (1S,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 11726520 BXGC0026971 n.a C20H30O4 GYVWBONNSNJEBB-WTVWKVFOSA-N C/C/1=C\C[C@H](O)/C(=C/[C@@H]2[C@@H](CC[C@@]3([C@@H](CC1)O3)C)C2(C)C)/C(=O)O InChI=1S/C20H30O4/c1-12-5-7-16(21)13(18(22)23)11-15-14(19(15,2)3)9-10-20(4)17(24-20)8-6-12/h5,11,14-17,21H,6-10H2,1-4H3,(H,22,23)/b12-5+,13-11-/t14-,15-,16+,17-,20-/m1/s1 334.21 72707966 BXGC0026972 (6S)-1,5,5,9-Tetramethyl-4beta,8alpha-dibromo-9beta-chlorospiro[5.5]undeca-1-ene C15H23Br2Cl ZPXHDWNADVHCRP-DHMWGJHJSA-N CC1=CC[C@H](C([C@@]21CC[C@]([C@H](C2)Br)(C)Cl)(C)C)Br InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h5,11-12H,6-9H2,1-4H3/t11-,12+,14+,15+/m1/s1 (4R,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-ene 395.99 14108781 BXGC0026973 3-(3,4-Dimethoxyphenyl)propionic acid C11H14O4 LHHKQWQTBCTDQM-UHFFFAOYSA-N COc1cc(CCC(=O)O)ccc1OC InChI=1S/C11H14O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H,12,13) 3-(3,4-dimethoxyphenyl)propanoic acid 210.09 75019 DB04208 MPP CHEMBL458049 BXGC0026974 Isorottlerin C30H28O8 ZMESDDISZUDKEI-UHFFFAOYSA-N O=C1CC(Oc2c1c1OC(C)(C)C=Cc1c(c2Cc1c(O)c(C)c(c(c1O)C(=O)C)O)O)c1ccccc1 InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-26(35)17-10-11-30(3,4)38-29(17)23-20(32)13-21(37-28(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3 6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5-hydroxy-2,2-dimethyl-8-phenyl-8,9-dihydropyrano[2,3-f]chromen-10-one 516.18 5318656 BXGC0026975 Morellin dimethyl acetal C35H42O8 AJLGRJVSWSANNB-BBLQHHSKSA-N COC(/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c5OC(C)(C)C=Cc5c(c2C(=O)C4=C[C@@H](C1=O)C3)O)(C)C)/C)OC InChI=1S/C35H42O8/c1-18(2)10-11-22-28-21(13-14-32(4,5)41-28)26(36)25-27(37)23-16-20-17-24-33(6,7)43-34(30(20)38,35(23,24)42-29(22)25)15-12-19(3)31(39-8)40-9/h10,12-14,16,20,24,31,36H,11,15,17H2,1-9H3/b19-12-/t20-,24+,34+,35-/m1/s1 590.29 10769730 BXGC0026976 n.a C14H10N2O2 BMSXFAVRACGWDQ-UHFFFAOYSA-N O=n1ccc2c3c1CCC(=O)n3c1c2cccc1 InChI=1S/C14H10N2O2/c17-13-6-5-12-14-10(7-8-15(12)18)9-3-1-2-4-11(9)16(13)14/h1-4,7-8H,5-6H2 238.07 BXGC0026977 Eriocalyxin B C20H24O5 RTIKCEKESDRWAE-UJVKWQRCSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)[C@]1(O)OC[C@@]23C(=O)C=CC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H24O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14,16,23-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,16+,18-,19+,20-/m1/s1 344.16 16202215 CHEMBL2088267 BXGC0026978 ginsenoside Rg5 C42H70O12 NJUXRKMKOFXMRX-FVKFZLIDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)C3[C@@]2(C)CC[C@@H]3/C(=C/CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+/t23-,24-,25-,26-,27+ (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy] 766.49 44416768 BXGC0026979 Calamusin B C15H22O4 MKHDBFQTIUPTFT-DXMNWHDFSA-N O=C1C(=C[C@@]23[C@@H]1[C@H](C)[C@](O2)(O)CC[C@H]3C)C(O)(C)C InChI=1S/C15H22O4/c1-8-5-6-15(18)9(2)11-12(16)10(13(3,4)17)7-14(8,11)19-15/h7-9,11,17-18H,5-6H2,1-4H3/t8-,9+,11-,14-,15+/m1/s1 266.15 60156051 CHEMBL2063010 BXGC0026980 n.a C7H15NO3 OIJZDPGKNVKVBL-UCROKIRRSA-N O[C@H]1O[C@H](C)[C@H]([C@@](C1)(C)N)O InChI=1S/C7H15NO3/c1-4-6(10)7(2,8)3-5(9)11-4/h4-6,9-10H,3,8H2,1-2H3/t4-,5+,6-,7+/m1/s1 161.11 BXGC0026981 n.a C4H7NOS2 AVXPECORDDFRIB-QMMMGPOBSA-N C[S@](=O)CCN=C=S InChI=1S/C4H7NOS2/c1-8(6)3-2-5-4-7/h2-3H2,1H3/t8-/m0/s1 149 BXGC0026982 1,2-Diisopropenylcyclobutane # C10H16 RQGIFUXHHWOXNT-UWVGGRQHSA-N CC(=C)[C@@H]1CC[C@H]1C(=C)C InChI=1S/C10H16/c1-7(2)9-5-6-10(9)8(3)4/h9-10H,1,3,5-6H2,2,4H3/t9-,10-/m0/s1 (1R,2R)-1,2-bis(prop-1-en-2-yl)cyclobutane 136.13 54280161 BXGC0026983 n.a C25H34O8 DUVKCZPWAMKRGI-RGEYCFOTSA-N COC(=O)[C@H]([C@H]([C@]1(C)CC[C@@]2(c3c(C1=O)occ3[C@@H](CC2)OC(=O)C)C)C(C)C)OC(=O)C InChI=1S/C25H34O8/c1-13(2)18(21(23(29)30-7)33-15(4)27)25(6)11-10-24(5)9-8-17(32-14(3)26)16-12-31-20(19(16)24)22(25)28/h12-13,17-18,21H,8-11H2,1-7H3/t17-,18-,21+,24-,25+/m1/s1 462.23 BXGC0026984 sennoside C C42H40O19 ZFWOUNNKSHIAFK-RDAFFBQNSA-N OCc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H, (9R)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid 848.22 46173829 BXGC0026985 (1R,2S,5S)-1-Isopropenyl-2-ethenyl-2,6,6-trimethylbicyclo[3.2.0]heptane- C15H24 UAOBSVDFJSNTLJ-CFVMTHIKSA-N C=C[C@]1(C)CC[C@@H]2[C@]1(CC2(C)C)C(=C)C InChI=1S/C15H24/c1-7-14(6)9-8-12-13(4,5)10-15(12,14)11(2)3/h7,12H,1-2,8-10H2,3-6H3/t12-,14+,15-/m0/s1 (1S,4S,5R)-4-ethenyl-4,7,7-trimethyl-5-prop-1-en-2-ylbicyclo[3.2.0]heptane 204.19 21574487 BXGC0026986 Dotorioside I C36H58O11 CMZFNIMQBCBHEX-SEFOIPAVSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28?,29+,32+,33+,34- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 49768307 BXGC0026987 n.a C20H32O4 VQLSPQNMGDNEMF-WKDRKPDESA-N O[C@@H]1CC(C)(C)[C@H]2[C@@](C1)(C)[C@H]1CC[C@H]3[C@H]([C@]1(C[C@H]2O)[C@@H](O)C3=C)O InChI=1S/C20H32O4/c1-10-12-5-6-14-19(4)8-11(21)7-18(2,3)15(19)13(22)9-20(14,16(10)23)17(12)24/h11-17,21-24H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15+,16+,17-,19-,20+/m1/s1 336.23 BXGC0026988 Irisoquin D C27H46O4 UKZGKCBDUXZRAW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C27H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)24(28)22-25(31-2)27(23)30/h22,29H,3-21H2,1-2H3 2-hydroxy-3-icosyl-5-methoxycyclohexa-2,5-diene-1,4-dione 434.34 5318480 BXGC0026989 Hanburinone C34H42O11 YACUINUOCLLMGT-KODJMDMFSA-N COC1[C@@H]2C[C@@H]3[C@]4(C1C(=O)c1c(O4)c(CC(C(O)(C)C)O)c4c(c1O)C=CC(O4)(C)C)[C@@](C2=O)(C/C=C(\C(=O)O)/C)OC3(C)C InChI=1S/C34H42O11/c1-15(29(39)40)9-12-33-28(38)18-13-19(32(6,7)45-33)34(33)22(27(18)42-8)24(37)21-23(36)16-10-11-30(2,3)43-25(16)17(26(21)44-34)14-20(35)31(4,5)41/h9-11,18-20,22,27,35-36,41H,12-14H2,1-8H3,(H,39,40)/b15-9-/t18-,19-,20?,22?,27?,33-,34-/m0/ 626.27 102351001 BXGC0026990 talatisamine C24H39NO5 BDCURAWBZJMFIK-OGVVJMRYSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22+,23+,24-/m1/s1 421.28 57506227 BXGC0026991 2,4-Dihydroxy-4,6-Dimethoxydihydrochalcone C17H18O5 SGAQUVXWXIVPKX-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)c1c(O)cc(cc1OC)O InChI=1S/C17H18O5/c1-21-13-6-3-11(4-7-13)5-8-14(19)17-15(20)9-12(18)10-16(17)22-2/h3-4,6-7,9-10,18,20H,5,8H2,1-2H3 1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one 302.12 637162 CHEMBL255287 BXGC0026992 secokotomolide A C20H36O4 GRBBECUHXQCEBW-YMIFCHIISA-N CCCCCCCCCCCCC/C=C(\[C@H](C(=O)C)O)/C(=O)OC InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3/b18-16+/t19-/m0/s1 methyl (E)-2-[(1R)-1-hydroxy-2-oxopropyl]hexadec-2-enoate 340.26 11717097 CHEMBL498253 BXGC0026993 guaianediol C15H26O2 IWQURBSTAIRNAE-LJISPDSOSA-N CC(C1=C[C@@H]2[C@@H]([C@@](CC1)(C)O)CC[C@@]2(C)O)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m0/s1 (1R,3aS,4S,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol 238.19 10243299 CHEMBL456292 BXGC0026994 Furanoeremophilane C15H22O LCYZOSVRKHROOX-XUJVJEKNSA-N Cc1coc2c1C[C@@]1(C)[C@H](C)CCC[C@H]1C2 InChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3/t11-,12+,15+/m1/s1 (4aS,5R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran 218.17 11333454 BXGC0026995 beta-Cyperone C15H22O NUIFDRMJKLJEJE-HNNXBMFYSA-N CC(C1=CC2=C(C)C(=O)CC[C@@]2(CC1)C)C InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h9-10H,5-8H2,1-4H3/t15-/m0/s1 (4aS)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6-tetrahydronaphthalen-2-one 218.17 10889388 BXGC0026996 Isoeleutherol glucoside C20H22O9 IOCTZWXQJGMMEX-QWGAHANSSA-N OC[C@H]1O[C@@H](Oc2cccc3c2c(OC)c2c(c3)C(=O)OC2C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c1-8-13-10(19(25)27-8)6-9-4-3-5-11(14(9)18(13)26-2)28-20-17(24)16(23)15(22)12(7-21)29-20/h3-6,8,12,15-17,20-24H,7H2,1-2H3/t8?,12-,15-,16+,17-,20-/m1/s1 4-methoxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one 406.13 11968633 BXGC0026997 2',4'-dihydroxy-3-(p-methoxyphenyl)-propiophenone C16H16O4 WHIXVXRRHPHWRQ-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)c1ccc(cc1O)O InChI=1S/C16H16O4/c1-20-13-6-2-11(3-7-13)4-9-15(18)14-8-5-12(17)10-16(14)19/h2-3,5-8,10,17,19H,4,9H2,1H3 1-(2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)propan-1-one 272.1 578444 BXGC0026998 n.a C21H30O6 ZFTDYLWHQBXSEI-JUBNYVGKSA-N CCCCCCCCC[C@@H]([C@@H]1C(=O)O[C@]2([C@H]1CC1=C(C2=O)C(=O)OC1)C)O InChI=1S/C21H30O6/c1-3-4-5-6-7-8-9-10-15(22)17-14-11-13-12-26-19(24)16(13)18(23)21(14,2)27-20(17)25/h14-15,17,22H,3-12H2,1-2H3/t14-,15-,17+,21-/m0/s1 378.2 BXGC0026999 (4R)-2-Oxo-1,2,3,4-tetrahydroquinoline-4beta-carboxamide C10H10N2O2 DLPOANDLVJHGGA-SSDOTTSWSA-N OC1=Nc2ccccc2[C@@H](C1)C(=N)O InChI=1S/C10H10N2O2/c11-10(14)7-5-9(13)12-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H2,11,14)(H,12,13)/t7-/m1/s1 (4R)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide 190.07 60156055 CHEMBL2063180 BXGC0027000 3,5,16-trihydroxyhalima-13(14)-en-15,16-olide C20H32O5 YAGMCYJJNFHJLU-PGYBWPQXSA-N O=C1O[C@@H](C(=C1)CC[C@@]1(C)[C@H](C)CC[C@]2([C@@H]1CC[C@@H](C2(C)C)O)O)O InChI=1S/C20H32O5/c1-12-7-10-20(24)14(5-6-15(21)18(20,2)3)19(12,4)9-8-13-11-16(22)25-17(13)23/h11-12,14-15,17,21,23-24H,5-10H2,1-4H3/t12-,14-,15+,17+,19+,20-/m1/s1 (2S)-3-[2-[(1S,2R,4aR,6S,8aR)-4a,6-dihydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one 352.22 10784203 CHEMBL520552 BXGC0027001 n.a C28H46O BTCAEOLDEYPGGE-FKBZGCJESA-N O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26-,27+,28-/m1/s1 398.35 BXGC0027002 9-Hydroxy-2-nonanone C9H18O2 HQVHZUJAAKTDQH-UHFFFAOYSA-N OCCCCCCCC(=O)C InChI=1S/C9H18O2/c1-9(11)7-5-3-2-4-6-8-10/h10H,2-8H2,1H3 9-hydroxynonan-2-one 158.13 537408 BXGC0027003 n.a C18H19NO4 POIRVLZGTSWEMG-LLVKDONJSA-N COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@@H](C2)NCC3 InChI=1S/C18H19NO4/c1-22-12-4-3-9-7-11-14-10(5-6-19-11)8-13(23-2)18(21)16(14)15(9)17(12)20/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m1/s1 313.13 BXGC0027004 Oxychelerythrine C21H17NO5 IHTXRYTWDARUKX-UHFFFAOYSA-N COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2 InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one 363.11 147279 BXGC0027005 (1S,2S,4R,8R)-p-Menthane-1,2,9-triol C10H20O3 JHIDFPUXRICDSW-JXUBOQSCSA-N OC[C@@H]([C@@H]1CC[C@]([C@H](C1)O)(C)O)C InChI=1S/C10H20O3/c1-7(6-11)8-3-4-10(2,13)9(12)5-8/h7-9,11-13H,3-6H2,1-2H3/t7-,8+,9-,10-/m0/s1 (1S,2S,4R)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 188.14 21593214 BXGC0027006 Gerambullin C22H31NO4S DBTJBVAPSHUCIT-SQWZYUPQSA-N C/C(=C\COc1ccc(cc1)CCN=C(/C=C/S(=O)(=O)C)O)/CCC=C(C)C InChI=1S/C22H31NO4S/c1-18(2)6-5-7-19(3)13-16-27-21-10-8-20(9-11-21)12-15-23-22(24)14-17-28(4,25)26/h6,8-11,13-14,17H,5,7,12,15-16H2,1-4H3,(H,23,24)/b17-14+,19-13+ (E)-N-[2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide 405.2 11112265 BXGC0027007 cleomiscosin C C21H20O9 GZXPCBAETDEQAX-CRAIPNDOSA-N OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1 InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1 (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 416.11 11464176 CHEMBL465491 BXGC0027008 n.a C15H22O2 SAJFRLDIWQUNCQ-ZNMIVQPWSA-N O=C1C=C(C)[C@H]2[C@](C1)(C)CC[C@@](C2)(O)C(=C)C InChI=1S/C15H22O2/c1-10(2)15(17)6-5-14(4)8-12(16)7-11(3)13(14)9-15/h7,13,17H,1,5-6,8-9H2,2-4H3/t13-,14+,15-/m0/s1 234.16 BXGC0027009 Camelliagenin A C30H50O4 CTNHZEZBBGIUJB-YSRXEMINSA-N OC[C@@]12[C@@H](O)CC(C[C@@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20?,21-,22+,23+,24-,27+,28-,29-,30-/m1/s1 (3S,6aR,6bS,8R,8aS,9S,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol 474.37 6452792 BXGC0027010 Eclalbasaponin XI C50H82O19 ZYKKXODJGWOMGM-YONDNJLISA-N CCOC1CC2(C)C(=CCC3C2(C)CCC2C3(C)CCC(C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C2C1(CCC(C2)(C)C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C50H82O19/c1-9-63-31-19-49(8)23(24-18-45(2,3)16-17-50(24,31)44(62)69-42-39(61)36(58)33(55)26(21-52)65-42)10-11-29-47(6)14-13-30(46(4,5)28(47)12-15-48(29,49)7)67-43-40(37(59)34(56)27(22-53)66-43)68-41-38(60)35(57)32(54)25(20-51)64-41/h10,24-43,51- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a 986.55 6325123 BXGC0027011 Ethyl chlorogenate C18H22O9 LEUHYTKFUDEERH-JKFBRHHXSA-N CCOC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C18H22O9/c1-2-26-17(24)18(25)8-13(21)16(23)14(9-18)27-15(22)6-4-10-3-5-11(19)12(20)7-10/h3-7,13-14,16,19-21,23,25H,2,8-9H2,1H3/b6-4+/t13-,14-,16-,18+/m1/s1 ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate 382.13 11326520 CHEMBL482232 BXGC0027012 Hyrtiosal C25H38O3 PUTJFIQGLGDLIT-RNDOZLNUSA-N O=C[C@@]1(C)C[C@H]2[C@@]([C@@H]1C[C@@H](c1ccoc1)O)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C25H38O3/c1-22(2)9-6-10-24(4)19(22)7-11-25(5)20(23(3,16-26)14-21(24)25)13-18(27)17-8-12-28-15-17/h8,12,15-16,18-21,27H,6-7,9-11,13-14H2,1-5H3/t18-,19-,20+,21+,23+,24-,25-/m0/s1 (2S,3S,3aR,5aS,9aS,9bR)-3-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde 386.28 11361184 CHEMBL1078661 BXGC0027013 ACMC-20mr5i C18H16O5 ZLVHCWPTRLJYOL-UHFFFAOYSA-N C=CC(c1cc(O)c2c(c1O)c(=O)c1c(o2)c(O)ccc1)(C)C InChI=1S/C18H16O5/c1-4-18(2,3)10-8-12(20)17-13(15(10)22)14(21)9-6-5-7-11(19)16(9)23-17/h4-8,19-20,22H,1H2,2-3H3 1,4,5-trihydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one 312.1 364825 CHEMBL4097066 BXGC0027014 [(1R)-3aalpha,4,6,6aalpha-Tetrahydro-1H,3H-furo[3,4-c]furan-1alpha,4alpha-diyl]bis(2-methoxy-4,1-phenylene)bis(beta-D-glucopyranoside) C32H42O16 ZJSJQWDXAYNLNS-PETZUENDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31 (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 682.25 45482330 CHEMBL573785 BXGC0027015 (+)-Calanolide A C22H26O5 NIDRYBLTWYFCFV-FMTVUPSXSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@@H]([C@H](O1)C)C InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1 370.18 64972 DB04886 50002662 CHEMBL267447 BXGC0027016 6-(3-Hydroxy-4-Methoxystyryl)-4-Methoxy-2H-Pyran-2-One C15H14O5 OCZUPEYJZNWTBK-HWKANZROSA-N COc1cc(/C=C/c2ccc(c(c2)O)OC)oc(=O)c1 InChI=1S/C15H14O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-14(19-2)13(16)7-10/h3-9,16H,1-2H3/b5-3+ 6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxypyran-2-one 274.08 11680638 CHEMBL1164430 BXGC0027017 Ro 09-0680 C18H16O2 SLTQYODWMZBDPJ-UHFFFAOYSA-N CC(C1=Cc2ccc3c(c2C(=O)C1=O)cccc3C)C InChI=1S/C18H16O2/c1-10(2)15-9-12-7-8-13-11(3)5-4-6-14(13)16(12)18(20)17(15)19/h4-10H,1-3H3 8-methyl-2-propan-2-ylphenanthrene-3,4-dione 264.12 135872 BXGC0027018 (-)-Methyl selina-3,11-dien-14-oate C16H24O2 IWKUFNFEQJRATO-UHFFFAOYSA-N COC(=O)C1=CCCC2(C1CC(CC2)C(=C)C)C InChI=1S/C16H24O2/c1-11(2)12-7-9-16(3)8-5-6-13(14(16)10-12)15(17)18-4/h6,12,14H,1,5,7-10H2,2-4H3 methyl 4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylate 248.18 5319773 BXGC0027019 Rhizonone C16H14O3 FFYSUPXTAIBNCU-UHFFFAOYSA-N O=C1C=CC(=O)C2=C1C1OCC3=CC=CC(C2)(C13)C InChI=1S/C16H14O3/c1-16-6-2-3-9-8-19-15(14(9)16)13-10(7-16)11(17)4-5-12(13)18/h2-6,14-15H,7-8H2,1H3 254.09 10800930 BXGC0027020 Mandshurin C17H20O10 VVZGWJFMILUWOO-HFVZKWEFSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2OC)ccc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(24-2)16(9)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1 5,7-dimethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 384.11 11740722 BXGC0027021 (22R)-5alpha-Cycloarta-20,25-diene-2alpha,3beta,22alpha-triol C30H48O3 XAVSSAREDQONOR-FBVKAPMPSA-N CC(=C)CC[C@H](C(=C)[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C[C@@H](O)[C@@H](C2(C)C)O)C)O InChI=1S/C30H48O3/c1-18(2)8-9-21(31)19(3)20-12-13-28(7)24-11-10-23-26(4,5)25(33)22(32)16-30(23)17-29(24,30)15-14-27(20,28)6/h20-25,31-33H,1,3,8-17H2,2,4-7H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1 456.36 11282502 BXGC0027022 Derrisisoflavone F C25H26O6 ZQFVIWLMWIBTMY-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1)CC(C(O2)(C)C)O)C InChI=1S/C25H26O6/c1-13(2)5-7-16-18(26)11-20-22(23(16)28)24(29)17(12-30-20)14-6-8-19-15(9-14)10-21(27)25(3,4)31-19/h5-6,8-9,11-12,21,26-28H,7,10H2,1-4H3 5,7-dihydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one 422.17 10502340 BXGC0027023 (4-benzyloxyphenyl)ethyl rhamnopyranosyl-(1-3)-4-O-(3,4-di-O-benzylcaffeoyl)(xylopyranosyl-1-6)glucopyranoside C34H44O19 XPLMUADTACCMDJ-QCKTWRAWSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C34H44O19/c1-14-24(41)26(43)28(45)34(50-14)53-31-29(46)33(47-9-8-16-3-6-18(36)20(38)11-16)51-22(13-49-32-27(44)25(42)21(39)12-48-32)30(31)52-23(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 756.25 44584310 50269666 CHEMBL455827 BXGC0027024 Carotol C15H26O XZYQCFABZDVOPN-ILXRZTDVSA-N CC1=CC[C@@]2([C@@](CC1)(O)[C@H](CC2)C(C)C)C InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1 (3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol 222.2 442347 BXGC0027025 n.a C15H26O CPLGPDHGFNXBOA-JVSQWTDWSA-N CC1(C)C[C@H]2[C@@H]1CC[C@]([C@@H]1[C@]2(C)CC1)(C)O InChI=1S/C15H26O/c1-13(2)9-11-10(13)5-8-15(4,16)12-6-7-14(11,12)3/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14+,15-/m0/s1 222.2 135024049 BXGC0027026 n.a C21H30O7 QFXWNTWJLHHEKX-OMNJKAEPSA-N OC[C@@H]1O[C@H](OCCc2c(C)cc3c(c2C)C(=O)C(C3)(C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O7/c1-10-7-12-8-21(3,4)19(26)15(12)11(2)13(10)5-6-27-20-18(25)17(24)16(23)14(9-22)28-20/h7,14,16-18,20,22-25H,5-6,8-9H2,1-4H3/t14-,16-,17+,18-,20-/m0/s1 394.2 BXGC0027027 Ningpeisinoside C34H57NO7 OAWUSFAEJKJJFY-YAEYACCGSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)C(=O)CC2C3CC3C2CCC(C3C)C(C2CCC(CN2C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H57NO7/c1-17-6-9-27(35(5)15-17)19(3)21-7-8-22-23(18(21)2)13-25-24(22)14-28(37)26-12-20(10-11-34(25,26)4)41-33-32(40)31(39)30(38)29(16-36)42-33/h17-27,29-33,36,38-40H,6-16H2,1-5H3/t17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,29-,30-,31+,32-,33- 9-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,11b-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,6,6a,6b,7,8,9,10,10a,11,11a-tetradecahydro-1H-benzo[a]fluoren-5-one 591.41 11968799 BXGC0027028 Shogasulfonic acid A C21H26O8S MWOFQBPRQXZTQC-UHFFFAOYSA-N COc1cc(CCC(=O)CC(S(=O)(=O)O)CCc2ccc(c(c2)OC)O)ccc1O InChI=1S/C21H26O8S/c1-28-20-11-14(5-9-18(20)23)3-7-16(22)13-17(30(25,26)27)8-4-15-6-10-19(24)21(12-15)29-2/h5-6,9-12,17,23-24H,3-4,7-8,13H2,1-2H3,(H,25,26,27) 1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxoheptane-3-sulfonic acid 438.13 10388428 BXGC0027029 FT-0603399 C30H42O8 MYEJFUXQJGHEQK-HFOPPTGSSA-N O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22-,24-,25+,26+,27-,28-,29+,30-/m0/s1 5-[(3S,8S,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 530.29 73707522 BXGC0027030 Gentiopicrin C40H44O20 SABFJVXXJPRXKP-CFWZQYDDSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1cccc(c1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-1 [(2R,3R,4S,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-benzoyloxyoxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 844.24 159134 BXGC0027031 hydrocyanic acid CHN LELOWRISYMNNSU-ZDOIIHCHSA-N [13CH]#[15N] InChI=1S/CHN/c1-2/h1H/i1+1,2+1 azanylidynemethane 27.01 11343984 BXGC0027032 n.a C30H44O3 BQCSILLZKUEZCI-GAMOQPQDSA-N C[C@@H]([C@H]1CC[C@@]2([C@H](C1=C)C=C1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,21-23,25H,3,8-9,11-16H2,1-2,4-7H3,(H,32,33)/b19-10+/t18-,21-,22-,23+,25+,29+,30-/m1/s1 452.33 BXGC0027033 kusunokinin C21H22O6 LEVKKQBBEVGIKN-JKSUJKDBSA-N COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1 (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 370.14 384876 CHEMBL2228191 BXGC0027034 ergosta-4,6,8(14),22-tetraen-3-one C28H40O OIMXTYUHMBQQJM-HSVWHVBGSA-N CC([C@H](/C=C/[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C)C InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1 (9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 392.31 6441416 CHEMBL3588948 BXGC0027035 Dasycarpamin C17H21NO4 AUSFEFKKBMKUEI-VOTSOKGWSA-N COc1c(/C=C/C(C)C)c(O)nc2c1ccc(c2OC)OC InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6-10H,1-5H3,(H,18,19)/b7-6+ 4,7,8-trimethoxy-3-[(E)-3-methylbut-1-enyl]-1H-quinolin-2-one 303.15 6325017 BXGC0027036 notoamide B C26H29N3O4 RNWRZMCJFWSZOX-OFVWMMNVSA-N OC1=Nc2c([C@@]31C[C@@]14[C@H](C3(C)C)C[C@@]3(C(=N1)O)N(C4=O)CCC3)ccc1c2C=CC(O1)(C)C InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)28-26)9-5-11-29(24)21(26)32/h6-8,10,17H,5,9,11-13H2,1-4H3,(H,27,31)(H,28,30)/t17-,24-,25+,26-/m0/s1 447.22 16127923 CHEMBL2042022 BXGC0027037 n.a C21H24O6 MNRPADZXFBZZNX-VBRXXALCSA-N COC(=O)c1cc2oc1C[C@@H](C[C@@H](C1=C[C@H]([C@H]2C(=C)C)OC1=O)O)C(=C)C InChI=1S/C21H24O6/c1-10(2)12-6-15(22)13-8-18(27-21(13)24)19(11(3)4)17-9-14(20(23)25-5)16(7-12)26-17/h8-9,12,15,18-19,22H,1,3,6-7H2,2,4-5H3/t12-,15+,18-,19+/m1/s1 372.16 46222413 BXGC0027038 n.a C26H32N2O12 YVWGWUVWWCCHKY-FNBSTERNSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)[C@H](C(=O)[O-])CCC(=O)O)C(=N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H32N2O12/c1-2-14-15(6-5-13-4-3-9-28(10-13)17(24(36)37)7-8-19(30)31)16(23(27)35)12-38-25(14)40-26-22(34)21(33)20(32)18(11-29)39-26/h2-6,9-10,12,14-15,17-18,20-22,25-26,29,32-34H,1,7-8,11H2,(H3-,27,30,31,35,36,37)/b6-5+/t14-,15+,17+,18-,20-,21+, (2S)-2-[3-[(E)-2-[(2S,3R,4S)-5-carbamoyl-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-5-hydroxy-5-oxopentanoate 564.2 76328124 CHEMBL3092664 BXGC0027039 Tanshinaldehyde II C19H16O4 DOTMPUPUFKPNGM-UHFFFAOYSA-N O=CC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C19H16O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8-9H,3-4,7H2,1-2H3 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carbaldehyde 308.1 5321618 BXGC0027040 demethylsecologanol C16H24O10 BGVGLUAZMDZKEB-ZASXJUAOSA-N OCC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,6-8,10-13,15-21H,1,3-5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 (2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid 376.14 11617742 BXGC0027041 6,6-Dimethyl-2-methylidenecyclohex-3-ene-1-carbaldehyde C10H14O HIQSWLVZAOEUPK-UHFFFAOYSA-N O=CC1C(=C)C=CCC1(C)C InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7,9H,1,6H2,2-3H3 6,6-dimethyl-2-methylidenecyclohex-3-ene-1-carbaldehyde 150.1 15715941 BXGC0027042 n.a C30H42O4 QTLKLLVRFGYMRM-UAHDJZDYSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@H]1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)Cc1occ(c1)C(=O)O InChI=1S/C30H42O4/c1-18(15-20-16-19(17-34-20)26(32)33)21-9-13-30(6)23-7-8-24-27(2,3)25(31)11-12-28(24,4)22(23)10-14-29(21,30)5/h7,16-18,21-22,24H,8-15H2,1-6H3,(H,32,33)/t18-,21-,22-,24-,28-,29-,30+/m1/s1 466.31 BXGC0027043 Thalirabine C40H46N2O8 QQJYBIOINVHLKO-ACHIHNKUSA-O COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc1OCOc1c2OC)C[C@H]1c2cc(OC)c(c(c2CC[N+]1(C)C)O)OC InChI=1S/C40H46N2O8/c1-41-16-14-28-29(21-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)44-4)19-32-30-22-35(45-5)39(47-7)37(43)27(30)15-17-42(32,2)3/h8-13,20-22,31-32H,14-19,23H2,1-7H3/p+1/t31-,32-/m0/s1 (1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(5S)-9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]phenyl]methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-5-ol 683.33 181902 BXGC0027044 n.a C28H48N2O2 NNCXWVUZKIDBPI-WKHHRFKGSA-N CC(=CC(=N[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](N(C)C)C)C)O)C InChI=1S/C28H48N2O2/c1-17(2)14-26(32)29-24-15-19-8-9-20-22-11-10-21(18(3)30(6)7)27(22,4)13-12-23(20)28(19,5)16-25(24)31/h14,18-25,31H,8-13,15-16H2,1-7H3,(H,29,32)/t18-,19-,20-,21+,22-,23-,24+,25+,27+,28-/m0/s1 N-[(2R,3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide 444.37 46939246 BXGC0027045 n.a C33H44O16 QKJUIIHWGAGPPI-OCRPBTDZSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(C)C)\C)(OC4)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H44O16/c1-11(2)12(3)6-18(35)49-24-26-32-10-45-33(26,30(43)44)27(41)23(40)25(32)31(5)8-15(19(36)13(4)14(31)7-17(32)48-28(24)42)46-29-22(39)21(38)20(37)16(9-34)47-29/h6,8,11,13-14,16-17,20-27,29,34,37-41H,7,9-10H2,1-5H3,(H,43,44)/b12-6+/t13-,14- 696.26 10556620 BXGC0027046 cryptoxanthin-5,6-epoxide C40H56O2 CMOLUFWHADIFGS-VESOQFFVSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+, (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol 568.43 23256985 BXGC0027047 funiculosin (anthraquinone) C15H10O5 FHFHNVHRVKQQHN-UHFFFAOYSA-N Oc1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O InChI=1S/C15H10O5/c1-6-5-9(17)11-12(13(6)18)14(19)7-3-2-4-8(16)10(7)15(11)20/h2-5,16-18H,1H3 1,4,5-trihydroxy-2-methylanthracene-9,10-dione 270.05 10151 CHEMBL477724 BXGC0027048 Gloeosteretriol C15H26O3 MXIZCSZWQVEQQV-MRIXOBAXSA-N O[C@@H]1C[C@@]2([C@@]([C@H]1C)(C)[C@@H]1[C@@](C2)(O)CC(C1)(C)C)O InChI=1S/C15H26O3/c1-9-10(16)5-15(18)8-14(17)7-12(2,3)6-11(14)13(9,15)4/h9-11,16-18H,5-8H2,1-4H3/t9-,10+,11+,13+,14+,15+/m0/s1 (2R,3R,3aR,3bR,6aR,7aR)-3,3a,5,5-tetramethyl-2,3,3b,4,6,7-hexahydro-1H-cyclopenta[a]pentalene-2,6a,7a-triol 254.19 10800959 CHEMBL4126222 BXGC0027049 Lobechinenoid D C29H33NO7 QGCSPPKMXOJFEM-XJGOYTCSSA-N COc1cc(CC[C@H]2NCCc3c2cc(OC)c(c3)O)cc2c1O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C29H33NO7/c1-34-25-13-18(5-7-23(25)32)28-21(15-31)20-10-16(11-27(36-3)29(20)37-28)4-6-22-19-14-26(35-2)24(33)12-17(19)8-9-30-22/h5,7,10-14,21-22,28,30-33H,4,6,8-9,15H2,1-3H3/t21-,22-,28+/m1/s1 (1R)-1-[2-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol 507.23 102113530 BXGC0027050 inulicin C17H24O5 QKUFZFLZBUSEHN-CZLJMHDISA-N CC(=O)OCCC[C@@H](C1=C(C)C[C@@H]2[C@H]([C@@H]1O)C(=C)C(=O)O2)C InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16+/m0/s1 308.16 75528891 CHEMBL3596684 BXGC0027051 Mannoheptulose C7H14O7 HSNZZMHEPUFJNZ-QMTIVRBISA-N OC[C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1 (3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one 210.07 12600 BXGC0027052 n.a C15H26O MNNFKQAYXGEKFA-CWFCOSEVSA-N O[C@@H]1[C@@H]2[C@H]3[C@@]([C@]1(C)CC3)(C)CCCC2(C)C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-6-9-15(14,4)12(16)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15+/m0/s1 222.2 BXGC0027053 Triptonoterpene Methyl Ether C21H30O3 SPNKZMRXBVCONG-KKSFZXQISA-N COc1c2CC[C@@H]3[C@](c2c(cc1C(C)C)O)(C)CCC(=O)C3(C)C InChI=1S/C21H30O3/c1-12(2)14-11-15(22)18-13(19(14)24-6)7-8-16-20(3,4)17(23)9-10-21(16,18)5/h11-12,16,22H,7-10H2,1-6H3/t16-,21-/m0/s1 (4aS,10aR)-5-hydroxy-8-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one 330.22 15011611 CHEMBL3798093 BXGC0027054 (8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one C15H22O CESATEXQMONATC-UHTWSYAYSA-N CC(=C)[C@@H]1CC[C@@H]([C@H]2C(=C(C)C(=O)C2)C1)C InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13-/m0/s1 (5R,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one 218.17 10082128 CHEMBL1096220 BXGC0027055 n.a C31H42O8 RYBYHPJXPIRVFK-ZLICLUPHSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)[C@H](C(=O)O[C@H]1COC(=O)C1)C(=O)[C@@H](CC2(C)C)C)C InChI=1S/C31H42O8/c1-18(10-11-24(36-6)21-8-7-9-22(32)14-21)28-19(2)12-13-31(39-28)26(27(34)20(3)16-30(31,4)5)29(35)38-23-15-25(33)37-17-23/h7-9,12-14,18-20,23-24,26,28,32H,10-11,15-17H2,1-6H3/t18-,19-,20+,23+,24-,26-,28+,31-/m0/s1 [(3R)-5-oxooxolan-3-yl] (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate 542.29 10973579 BXGC0027056 n.a C15H26O2 BWXJQHJHGMZLBT-ZZVJUGKHSA-N O[C@@H]1CC([C@H]2[C@@]31CC[C@@H]([C@@](C3)(C)CC2)O)(C)C InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14-,15+/m0/s1 238.19 BXGC0027057 2-(4-Oxo-1,4-dihydroquinoline-3-ylcarbonylamino)benzoic acid methyl ester C18H14N2O4 UEBSYOMRFIKEQK-UHFFFAOYSA-N COC(=O)c1ccccc1N=C(c1c[nH]c2c(c1=O)cccc2)O InChI=1S/C18H14N2O4/c1-24-18(23)12-7-3-5-9-15(12)20-17(22)13-10-19-14-8-4-2-6-11(14)16(13)21/h2-10H,1H3,(H,19,21)(H,20,22) methyl 2-[(4-oxo-1H-quinoline-3-carbonyl)amino]benzoate 322.1 17715333 CHEMBL2063177 BXGC0027058 Arsanin C15H22O4 YRFWEPYMRLGVBZ-SNNRJATNSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@H](C)C(=O)C[C@H]1O)C InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7-9,11-13,17H,4-6H2,1-3H3/t7-,8+,9-,11+,12+,13-,15-/m0/s1 (3S,3aS,5aR,6R,9S,9aS,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione 266.15 13864723 BXGC0027059 Arundamine C23H28N4O MVAOYGGYTIEJRK-UHFFFAOYSA-N CNCCc1cn(c2c1cccc2)c1c(O)ccc2c1c(CCN(C)C)c[nH]2 InChI=1S/C23H28N4O/c1-24-12-10-17-15-27(20-7-5-4-6-18(17)20)23-21(28)9-8-19-22(23)16(14-25-19)11-13-26(2)3/h4-9,14-15,24-25,28H,10-13H2,1-3H3 3-[2-(dimethylamino)ethyl]-4-[3-[2-(methylamino)ethyl]indol-1-yl]-1H-indol-5-ol 376.23 12043482 BXGC0027060 patchouli alcohol C15H26O GGHMUJBZYLPWFD-UHFFFAOYSA-N CC1CCC2(C3(C1CC(C2(C)C)CC3)C)O InChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3 222.2 521903 BXGC0027061 n.a C60H90O25 WKAHILKZCKROET-XIVQJDOLSA-N CCCC(=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1C[C@H](O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)O[C@H]2[C@@H](Cc3c(C2=O)c(O)c2c(c3)cc(c(c2O)C)O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H]([C@H](O3)C)OC)[C@@H]([C@H](O2)C)OC(=O)C)[C@@H]([C@@H]([C@@H]([C@@H](O)C)O)C)O InChI=1S/C60H90O25/c1-14-15-41(64)84-59-31(9)78-46(23-60(59,11)71)82-39-20-43(74-27(5)52(39)68)81-38-21-45(75-28(6)51(38)67)85-58-35(55(72-12)25(3)49(65)26(4)61)17-33-16-34-18-37(24(2)50(66)47(34)53(69)48(33)54(58)70)80-44-22-40(57(30(8)77-44)79-32(10)62) 1210.58 BXGC0027062 Ariskanin A C18H15NO6 SJFUNPNDPBAPCB-UHFFFAOYSA-N COC(=O)c1cc(OC)c(c2c1c(cc1c2cccc1)N(=O)=O)OC InChI=1S/C18H15NO6/c1-23-14-9-12(18(20)25-3)15-13(19(21)22)8-10-6-4-5-7-11(10)16(15)17(14)24-2/h4-9H,1-3H3 methyl 3,4-dimethoxy-10-nitrophenanthrene-1-carboxylate 341.09 5320068 BXGC0027063 Rocaglamide C29H31NO7 DAPAQENNNINUPW-IDAMAFBJSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N(C)C)O)c(OC)cc(c3)OC InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide 505.21 331783 DB15495 50196926 CHEMBL438139 BXGC0027064 n.a C28H40O12 RTFPYAARTAHRRN-CDGZCQTISA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](O)[C@@H]3[C@@]4(OC4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)O InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)23(34)22-26(8,18(33)9-19(38-14(3)30)27(22)11-36-27)24(40-16(5)32)21(39-15(4)31)20(12)25(28,6)7/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19-,21+,22-,23-,24-,26+,27-,28+/m0/s1 568.25 BXGC0027065 Morusin 4-glucoside C31H34O11 KBQMVEGOZWEEFH-UHFFFAOYSA-N OCC1OC(Oc2ccc(c(c2)O)c2oc3c4C=CC(Oc4cc(c3c(=O)c2CC=C(C)C)O)(C)C)C(C(C1O)O)O InChI=1S/C31H34O11/c1-14(2)5-7-18-24(35)23-20(34)12-21-17(9-10-31(3,4)42-21)29(23)41-28(18)16-8-6-15(11-19(16)33)39-30-27(38)26(37)25(36)22(13-32)40-30/h5-6,8-12,22,25-27,30,32-34,36-38H,7,13H2,1-4H3 5-hydroxy-2-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one 582.21 5467252 BXGC0027066 pseudolaric acid F C22H26O7 UBHOILGODYTXTA-MRFLEFCVSA-N CC(=O)O[C@@]12CC=C(C(=O)C[C@@]32CC[C@H]1[C@@](C)(/C=C/C=C(/C(=O)O)\C)OC3=O)C InChI=1S/C22H26O7/c1-13-7-11-22(28-15(3)23)17-8-10-21(22,12-16(13)24)19(27)29-20(17,4)9-5-6-14(2)18(25)26/h5-7,9,17H,8,10-12H2,1-4H3,(H,25,26)/b9-5+,14-6+/t17-,20+,21-,22-/m0/s1 402.17 636647 CHEMBL374201 BXGC0027067 ubiquinone 8 C49H74O4 ICFIZJQGJAJRSU-SGHXUWJISA-N COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)C InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39- 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-dione 726.56 5283546 UQ8 BXGC0027068 Mucrolidin C15H28O3 SFPWDWLORNWKSK-DEPYFDJDSA-N CC([C@@H]1CC[C@@]2([C@@H]([C@H]1O)[C@@](C)(O)CC[C@H]2O)C)C InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1 (1R,4S,4aS,5S,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol 256.2 14864716 CHEMBL3896842 BXGC0027069 capillarisin C16H12O7 NTKNGUAZSFAKEE-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)cc(o2)Oc1ccc(cc1)O InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxychromen-4-one 316.06 5281342 BXGC0027070 Beta-Sitostenone C29H48O KYOFIJXMVNQYFC-XJZKHKOHSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 412.37 9801811 CHEMBL221543 BXGC0027071 Syringetin 3-O-rutinoside C30H36O17 DESWGQSXRVAVLV-LLXSBGEMSA-N COc1cc(cc(c1O)OC)c1oc2cc(OC)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C30H36O17/c1-10-19(32)23(36)25(38)29(44-10)43-9-17-21(34)24(37)26(39)30(46-17)47-28-22(35)18-13(31)7-12(40-2)8-14(18)45-27(28)11-5-15(41-3)20(33)16(6-11)42-4/h5-8,10,17,19,21,23-26,29-34,36-39H,9H2,1-4H3/t10-,17+,19-,21+,23+,24-,25+,26+,29+,30-/m 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 668.2 101552528 BXGC0027072 8-Epi-5,6,11-trideoxytetrodotoxin C11H17N3O5 XKPWNEDMIHIMHY-RIFQBPJOSA-N N=C1N[C@H](O)[C@@H]2[C@@]3(N1)[C@@H](O)[C@@H]([C@@H](C2)C)OC(=O)[C@H]3O InChI=1S/C11H17N3O5/c1-3-2-4-8(17)13-10(12)14-11(4)6(15)5(3)19-9(18)7(11)16/h3-8,15-17H,2H2,1H3,(H3,12,13,14)/t3-,4-,5-,6+,7-,8-,11-/m1/s1 271.12 101548057 BXGC0027073 methionine sulfoxide C5H11NO3S QEFRNWWLZKMPFJ-ZXPFJRLXSA-N C[S@@](=O)CC[C@@H](C(=O)O)N InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 (2S)-2-azaniumyl-4-[(R)-methylsulfinyl]butanoate 165.05 10062737 DB02235 SME BXGC0027074 (S)-Octan-2-ol C8H18O SJWFXCIHNDVPSH-QMMMGPOBSA-N CCCCCC[C@@H](O)C InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1 (2S)-octan-2-ol 130.14 2723888 BXGC0027075 n.a C40H50N8O12S UTIFRWPUJPPZEZ-ULYYURGISA-N CSCC[C@H](C(=N[C@@H]([C@@H](N(C(=O)[C@H]1N[C@@H](C)c2c(C1)cc(cc2)O)C)C)C(=N/C=C/1\O[C@@H]([C@@H](C1)O)n1ccc(nc1=O)O)O)O)N=C(N[C@H](C(=O)O)Cc1cccc(c1)O)O InChI=1S/C40H50N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-10,12,14,16,19-21,28-31,33,37,42,49-51H, 866.33 BXGC0027076 Oroidin C11H11Br2N5O QKJAXHBFQSBDAR-OWOJBTEDSA-N N=c1[nH]cc([nH]1)/C=C/CNC(=O)c1[nH]c(c(c1)Br)Br InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+ N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide 386.93 6312649 CHEMBL397591 BXGC0027077 Isocryprochine C19H25NO3 SWVBJVFCHJFRAZ-WTANOLMUSA-N COc1c(OC)cc2c3c1[C@@]1(CCC=C[C@@H]1O)C[C@H]3N(CC2)C InChI=1S/C19H25NO3/c1-20-9-7-12-10-14(22-2)18(23-3)17-16(12)13(20)11-19(17)8-5-4-6-15(19)21/h4,6,10,13,15,21H,5,7-9,11H2,1-3H3/t13-,15+,19+/m1/s1 315.18 10914050 BXGC0027078 n.a C30H26O6 JHQHJDNDZVFFDC-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCc1c2cc(O)c(c1)c1c(OC)cc(c2c1CCc1c2ccc(c1)O)O InChI=1S/C30H26O6/c1-35-19-10-17-4-3-16-11-23(24(32)13-22(16)28(17)25(33)12-19)30-21-7-5-15-9-18(31)6-8-20(15)29(21)26(34)14-27(30)36-2/h6,8-14,31-34H,3-5,7H2,1-2H3 482.17 BXGC0027079 n.a C26H32O9 SZSLZBYOLTYIOE-RZUFXSGTSA-N OC(=O)C[C@H]([C@@]12COC([C@H]1CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C)O InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15,12-33-22)17(28)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)34-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28H,5,7,9-10,12H2,1-4H3,(H,29,30)/t14-,15+,17+,19-,20+,23-,24-,25+,26+/m0/s1 488.2 BXGC0027080 Butanoic acid, 3-hydroxy-2-oxo-, (R)- (9CI) C4H6O4 QWZIITCYKKSZGN-UWTATZPHSA-N C[C@H](C(=O)C(=O)O)O InChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)/t2-/m1/s1 (3R)-3-hydroxy-2-oxobutanoic acid 118.03 15284009 BXGC0027081 n.a C15H20O4 DIYDAYLXSSIFKI-OKEXYHNGSA-N C/C/1=C\CCC(=C)[C@@H]([C@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)O)O InChI=1S/C15H20O4/c1-8-5-4-6-9(2)13(16)14(17)12-10(3)15(18)19-11(12)7-8/h5,11-14,16-17H,2-4,6-7H2,1H3/b8-5+/t11-,12+,13+,14+/m1/s1 264.14 BXGC0027082 Taxawallin A C37H46O11 JXEOWCLOUFWNAU-NRHDFMLESA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](C[C@](C2)(O)C1(C)C)OC(=O)C)C InChI=1S/C37H46O11/c1-20-27-18-37(43)19-29(44-22(3)38)21(2)32(35(37,7)8)33(46-24(5)40)34(47-25(6)41)36(27,9)30(45-23(4)39)17-28(20)48-31(42)16-15-26-13-11-10-12-14-26/h10-16,27-30,33-34,43H,1,17-19H2,2-9H3/b16-15+/t27-,28+,29+,30+,33-,34+,36+,37+/m1/s1 666.3 5321656 BXGC0027083 4-(3,4-Dimethoxyphenyl)-5-methoxy-6-hydroxynaphtho[2,3-c]furan-1(3H)-one C21H18O6 HVHABCOASJFMNA-UHFFFAOYSA-N COc1cc(ccc1OC)c1c2COC(=O)c2cc2c1c(OC)c(cc2)O InChI=1S/C21H18O6/c1-24-16-7-5-12(9-17(16)25-2)18-14-10-27-21(23)13(14)8-11-4-6-15(22)20(26-3)19(11)18/h4-9,22H,10H2,1-3H3 4-(3,4-dimethoxyphenyl)-6-hydroxy-5-methoxy-3H-benzo[f][2]benzofuran-1-one 366.11 11079065 CHEMBL478790 BXGC0027084 Matricaria ester C11H10O2 GXPDZHWFJLUFGY-PWGWRZEZSA-N C/C=C\C#CC#C/C=C/C(=O)OC InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9+ methyl (2E,8Z)-deca-2,8-dien-4,6-diynoate 174.07 6443002 BXGC0027085 n.a C28H46O5 WQDDVZXELDXWCR-JXKDDPFGSA-N O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(=O)O)C(C)C)C)C)O)C InChI=1S/C28H46O5/c1-15(2)19(26(32)33)7-6-16(3)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-18(29)12-17(27)13-23(25)30/h6-7,15-25,29-31H,8-14H2,1-5H3,(H,32,33)/b7-6+/t16-,17+,18-,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1 462.33 BXGC0027086 Demethoxycusparine C18H15NO2 ZDRLPWFUZOCXJT-UHFFFAOYSA-N C1Oc2c(O1)cc(cc2)CCc1ccc2c(n1)cccc2 InChI=1S/C18H15NO2/c1-2-4-16-14(3-1)7-9-15(19-16)8-5-13-6-10-17-18(11-13)21-12-20-17/h1-4,6-7,9-11H,5,8,12H2 277.11 10084876 CHEMBL174146 BXGC0027087 (24R)-3alpha,24,25-Trihydroxytirucalla-8-ene-21-oic acid C30H50O5 TUEMBEZTCGUGMB-CRYRWKDCSA-N OC(=O)[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CC[C@H](C(O)(C)C)O InChI=1S/C30H50O5/c1-26(2)22-10-9-21-20(28(22,5)15-14-23(26)31)13-17-29(6)19(12-16-30(21,29)7)18(25(33)34)8-11-24(32)27(3,4)35/h18-19,22-24,31-32,35H,8-17H2,1-7H3,(H,33,34)/t18-,19-,22-,23+,24+,28+,29-,30+/m0/s1 (2S,5R)-5,6-dihydroxy-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptanoic acid 490.37 102253059 BXGC0027088 gigantecin C37H66O8 MJCVLDFXXAHQOH-FWWMILIYSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-12-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32-,33+,34-,35+,36+/m0/s1 (2S)-4-[(2R)-7-[(2R,5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one 638.48 10371925 CHEMBL448180 BXGC0027089 Taxcultin C44H53NO14 SXPIMOCRRJUHJY-MNLIZOKASA-N CCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O InChI=1S/C44H53NO14/c1-8-15-31(49)45-33(26-16-11-9-12-17-26)34(50)40(53)57-28-21-44(54)38(58-39(52)27-18-13-10-14-19-27)36-42(7,29(48)20-30-43(36,22-55-30)59-25(4)47)37(51)35(56-24(3)46)32(23(28)2)41(44,5)6/h9-14,16-19,28-30,33-36,38,48,50,54H,8,15,20-22H 819.35 3081898 CHEMBL77236 BXGC0027090 Clausenidin C19H20O5 RDROOFQFFWIIDK-UHFFFAOYSA-N C=CC(c1c2OC(C)(C)CC(=O)c2c(c2c1oc(=O)cc2)O)(C)C InChI=1S/C19H20O5/c1-6-18(2,3)14-16-10(7-8-12(21)23-16)15(22)13-11(20)9-19(4,5)24-17(13)14/h6-8,22H,1,9H2,2-5H3 328.13 5315947 CHEMBL423237 BXGC0027091 trimethoxy xanthone C16H14O5 CQDQINXEWIRADS-UHFFFAOYSA-N COc1cc2oc3ccccc3c(=O)c2c(c1OC)OC InChI=1S/C16H14O5/c1-18-12-8-11-13(16(20-3)15(12)19-2)14(17)9-6-4-5-7-10(9)21-11/h4-8H,1-3H3 1,2,3-trimethoxyxanthen-9-one 286.08 493303 BXGC0027092 Oresbiusin A C10H12O5 NMAOZVAEJYOPOF-UHFFFAOYSA-N COC(=O)C(Cc1ccc(c(c1)O)O)O InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-13H,5H2,1H3 methyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 212.07 10584634 BXGC0027093 (Z)-3-hexen-2-one C6H10O LPCWMYHBLXLJJQ-PLNGDYQASA-N CC/C=C\C(=O)C InChI=1S/C6H10O/c1-3-4-5-6(2)7/h4-5H,3H2,1-2H3/b5-4- (Z)-hex-3-en-2-one 98.07 6430723 BXGC0027094 Erybraedin C C25H28O4 LDKAMVCGTURXMH-CPJSRVTESA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)C InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1 (6aR,11aR)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 392.2 10408212 50311585 CHEMBL455372 BXGC0027095 (1S)-2alpha-(Benzoyloxy)-4alpha-acetoxy-7beta,9alpha-[[(S)-4-hydroxybenzylidene]bisoxy]-5beta,20-epoxy-1,11-cyclo-11,15-secotaxa-11-ene-10beta,13alpha,15-triol C36H42O11 AVBFIJHUOKVCCJ-MMJDANQTSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@H]1[C@@]3([C@@H]2[C@H](OC(=O)c2ccccc2)[C@@]2(C[C@@H](C(=C2[C@H]([C@@H]3O[C@H](O1)c1ccc(cc1)O)O)C)O)C(O)(C)C)C InChI=1S/C36H42O11/c1-18-23(39)16-35(33(3,4)42)26(18)27(40)29-34(5)24(44-32(46-29)21-11-13-22(38)14-12-21)15-25-36(17-43-25,47-19(2)37)28(34)30(35)45-31(41)20-9-7-6-8-10-20/h6-14,23-25,27-30,32,38-40,42H,15-17H2,1-5H3/t23-,24-,25+,27+,28-,29-,30-,32-,34+, 650.27 44233385 BXGC0027096 linariifolioside C29H32O17 SDLRUUXTNVUGJL-DVFSQAIQSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H32O17/c1-10(31)41-9-20-23(37)24(38)26(40)28(45-20)46-27-25(39)22(36)19(8-30)44-29(27)42-12-5-15(34)21-16(35)7-17(43-18(21)6-12)11-2-3-13(32)14(33)4-11/h2-7,19-20,22-30,32-34,36-40H,8-9H2,1H3/t19-,20-,22-,23-,24+,25+,26-,27-,28+,29-/m1/s1 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 652.16 5492485 BXGC0027097 (4aS,9aR)-4,4a,5,6,7,8,8abeta,9-Octahydro-3,4abeta,5beta-trimethyl-6beta-hydroxynaphtho[2,3-b]furan-2(9aH)-one C15H22O3 CIYRSZQQVYGESH-DPXGPQMFSA-N O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)CC1=C(C)C(=O)O[C@@H]1C2 InChI=1S/C15H22O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h9-10,12-13,16H,4-7H2,1-3H3/t9-,10+,12-,13+,15+/m0/s1 (4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one 250.16 15226439 BXGC0027098 1,3,7-trihydroxy-2-methoxyxanthone C14H10O6 GLXRAYJUKLGHEP-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O InChI=1S/C14H10O6/c1-19-14-8(16)5-10-11(13(14)18)12(17)7-4-6(15)2-3-9(7)20-10/h2-5,15-16,18H,1H3 1,3,7-trihydroxy-2-methoxyxanthen-9-one 274.05 12133315 CHEMBL2436928 BXGC0027099 matrine C15H24N2O ZSBXGIUJOOQZMP-UHFFFAOYSA-N O=C1CCCC2N1CC1CCCN3C1C2CCC3 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2 248.19 285698 CHEMBL1733145 BXGC0027100 n.a C16H20O4 FIZSONPJJYYMRC-WQVCFCJDSA-N O=C1OCC2=CC[C@@H]3[C@](C2=C1)(C)CCC[C@]3(C)C(=O)O InChI=1S/C16H20O4/c1-15-6-3-7-16(2,14(18)19)12(15)5-4-10-9-20-13(17)8-11(10)15/h4,8,12H,3,5-7,9H2,1-2H3,(H,18,19)/t12-,15-,16+/m1/s1 (6aR,7S,10aS)-7,10a-dimethyl-2-oxo-4,6,6a,8,9,10-hexahydrobenzo[f]isochromene-7-carboxylic acid 276.14 9860399 BXGC0027101 Erychroside C34H50O13 GPMRZMZJGUPWPZ-MQDLSUFXSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CCC1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H50O13/c1-17-29(47-30-28(40)27(39)24(37)15-44-30)23(36)12-26(45-17)46-19-3-8-32(16-35)21-4-7-31(2)20(18-11-25(38)43-14-18)6-10-34(31,42)22(21)5-9-33(32,41)13-19/h11,16-17,19-24,26-30,36-37,39-42H,3-10,12-15H2,1-2H3/t17-,19+,20?,21?,22?,23+,24- (3S,5S,10S,13R,14S)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 666.33 6325155 BXGC0027102 Esculin C15H16O9 XHCADAYNFIFUHF-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 340.08 5281417 DB13155 CHEMBL482581 BXGC0027103 24-methylenecholest-5-en-1,3,7-triol C28H46O3 WTDIIMLHUGIIHL-VQYWUDLPSA-N O[C@H]1C[C@H](O)[C@]2(C(=C[C@@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)O)C1)C InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-26-23(11-12-27(21,22)5)28(6)19(14-24(26)30)13-20(29)15-25(28)31/h14,16,18,20-26,29-31H,3,7-13,15H2,1-2,4-6H3/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28+/m1/s1 (1S,3R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,7-triol 430.34 16656568 BXGC0027104 n.a C20H26O4 AJJYJDWULCXJIR-DZIWXPPMSA-N O[C@@H]1OC(=O)C(=C1)C=C[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,16-17,22H,5,8-9H2,1-4H3/t14-,16+,17-,20+/m0/s1 330.18 BXGC0027105 Pisolactone C31H50O3 TWOLTMVJWNRWJQ-DXDFVCSKSA-N CC([C@H]1C[C@H](OC1=O)[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H50O3/c1-18(2)20-17-24(34-27(20)33)19(3)21-11-15-31(8)23-9-10-25-28(4,5)26(32)13-14-29(25,6)22(23)12-16-30(21,31)7/h18-21,24-26,32H,9-17H2,1-8H3/t19-,20+,21+,24-,25-,26-,29+,30+,31-/m0/s1 (3R,5S)-5-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-propan-2-yloxolan-2-one 470.38 14167274 BXGC0027106 fukanefuromarin G C25H28O5 GKKFSJKWTPVFGM-JRLFELCZSA-N COc1ccc2c(c1)oc(=O)c1c2O[C@]([C@@H]1C)(C)CC/C=C(/Cc1occ(c1)C)\C InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)22-23(30-25)20-9-8-18(27-5)13-21(20)29-24(22)26/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25-/m1/s1 (2R,3R)-7-methoxy-2,3-dimethyl-2-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-3H-furo[3,2-c]chromen-4-one 408.19 10409177 BXGC0027107 (4R)-3-[(E)-Undecylidene]-4beta-hydroxy-5-methylenetetrahydrofuran-2-one C16H26O3 YGFBEYXVYDNDKK-ZQHYZAEZSA-N CCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@@H]1O InChI=1S/C16H26O3/c1-3-4-5-6-7-8-9-10-11-12-14-15(17)13(2)19-16(14)18/h12,15,17H,2-11H2,1H3/b14-12+/t15-/m0/s1 (3E,4R)-4-hydroxy-5-methylidene-3-undecylideneoxolan-2-one 266.19 24757906 BXGC0027108 Ailanthone C20H24O7 WBBVXGHSWZIJST-OPQKQZHNSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@]42[C@@H](C1)C(=C)[C@H]([C@]3(OC4)O)O)C)O)C InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19-,20+/m0/s1 376.15 11876326 BXGC0027109 Conferol C24H30O4 MCTDXPDDZLFJHR-HWXYTADMSA-N CC1=CC[C@H]2[C@@]([C@@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@@H](C2(C)C)O InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3/t18-,20-,21+,24+/m1/s1 382.21 11892267 CHEMBL1078139 BXGC0027110 n.a C31H44O10 YHHCTNRVZNNSHN-ZJNKXXPRSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@H](OC(=O)/C=C(\O2)/[C@](CC3(C)C)(C)O)CO)C InChI=1S/C31H44O10/c1-18(10-11-23(37-6)20-8-7-9-21(33)12-20)28-19(2)24-15-31(41-28)29(3,4)17-30(5,36)25(40-31)14-27(35)38-22(16-32)13-26(34)39-24/h7-9,12,14,18-19,22-24,28,32-33,36H,10-11,13,15-17H2,1-6H3/b25-14-/t18-,19-,22-,23-,24-,28+,30+,31+/m0/s1 576.29 BXGC0027111 physalin F C28H30O10 VSLWNSSUMFSGFF-JIVVZTKCSA-N O=C1O[C@@H]2C[C@@]3([C@H]1COC14C(=O)[C@@H]3C3(C2(C)OC(=O)[C@@]3(O)CCC2C4C[C@H]3O[C@]43[C@]2(C)C(=O)C=CC4)O1)C InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12?,13?,14-,16+,17+,18-,22+,23-,24?,25-,26+,27?,28?/m0/s1 526.18 6712226 BXGC0027112 Benzyl (E)-P-Coumarate C16H14O3 RGZZCZQQPNJCPO-DHZHZOJOSA-N O=C(OCc1ccccc1)/C=C/c1ccc(cc1)O InChI=1S/C16H14O3/c17-15-9-6-13(7-10-15)8-11-16(18)19-12-14-4-2-1-3-5-14/h1-11,17H,12H2/b11-8+ benzyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 254.09 10083644 50362850 CHEMBL1095574 BXGC0027113 2-Keto-16-acetyl-kirenol C22H34O5 ODWZPGWMQUVUFL-UHFFFAOYSA-N OCC1(C)CC(=O)CC2(C1CCC1=CC(CCC21)(C)C(COC(=O)C)O)C InChI=1S/C22H34O5/c1-14(24)27-12-19(26)20(2)8-7-17-15(9-20)5-6-18-21(3,13-23)10-16(25)11-22(17,18)4/h9,17-19,23,26H,5-8,10-13H2,1-4H3 [2-hydroxy-2-[8-(hydroxymethyl)-2,4b,8-trimethyl-6-oxo-3,4,4a,5,7,8a,9,10-octahydrophenanthren-2-yl]ethyl] acetate 378.24 5318796 BXGC0027114 scutebarbatine A C32H34N2O7 CFCKNUOZCOKYOO-JUJIBZTHSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)OC(=O)c1cccnc1)C InChI=1S/C32H34N2O7/c1-20-8-5-11-24-30(2,13-12-21-16-25(35)39-19-21)32(4,38)27(41-29(37)23-10-7-15-34-18-23)26(31(20,24)3)40-28(36)22-9-6-14-33-17-22/h6-10,12-18,24,26-27,38H,5,11,19H2,1-4H3/b13-12+/t24-,26+,27+,30-,31+,32+/m1/s1 [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate 558.24 45110781 CHEMBL3577094 BXGC0027115 ACMC-20lxnt C17H32O2 FXCDESKKWMGGON-UHFFFAOYSA-N CCCCCCCCC=CCCCCCC(=O)OC InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h10-11H,3-9,12-16H2,1-2H3 methyl hexadec-7-enoate 268.24 543305 BXGC0027116 n.a C10H14O SKLHKDRZYVWVQX-JTQLQIEISA-N O=CC(=C)[C@@H]1CCC(=CC1)C InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,10H,2,4-6H2,1H3/t10-/m0/s1 2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enal 150.1 92467550 BXGC0027117 3-fluoro-4-hydroxyphenylacetic acid C8H7FO3 YRFBZAHYMOSSGX-UHFFFAOYSA-N OC(=O)Cc1ccc(c(c1)F)O InChI=1S/C8H7FO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12) 2-(3-fluoro-4-hydroxyphenyl)acetic acid 170.04 68014 BXGC0027118 Tamsulosin C20H28N2O5S DRHKJLXJIQTDTD-OAHLLOKOSA-N CCOc1ccccc1OCCN[C@@H](Cc1ccc(c(c1)S(=O)(=O)N)OC)C InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide 408.17 129211 DB00706 50060964 CHEMBL836 BXGC0027119 n.a C20H30O2 SNPQJNDRKOIUIF-APQLOABGSA-N C=C[C@@]12CC[C@H]3[C@@]([C@H]2CCC(=C1)C)(C)CCC[C@@]3(C)C(=O)O InChI=1S/C20H30O2/c1-5-20-12-9-15-18(3,16(20)8-7-14(2)13-20)10-6-11-19(15,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1 302.22 BXGC0027120 n.a C60H90O24 KTANIPJEWSHFSC-YJPATYMKSA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]3(O)CC[ InChI=1S/C60H90O24/c1-28-50(81-45-24-38(72-8)52(30(3)76-45)83-44-23-37(64)51(29(2)75-44)82-46-25-39(73-9)53(31(4)77-46)84-55-49(67)48(66)47(65)40(27-61)79-55)36(63)22-43(74-28)78-35-16-17-56(6)34(21-35)15-18-59(70)41(56)26-42(80-54(68)33-13-11-10-12-14-33 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-meth 1194.58 24865741 BXGC0027121 n.a C34H34N2O4 VQSMHQHVINQAFK-SRYFTIFFSA-N COC1=C[C@H]2[C@@H]3C(=C1)Oc1cc4c(cc1OC)CCN[C@@H]4Cc1cccc(c1)Oc1ccc(CC3=NCC2)cc1 InChI=1S/C34H34N2O4/c1-37-27-17-24-11-13-36-30-15-21-6-8-25(9-7-21)39-26-5-3-4-22(14-26)16-29-28-20-32(40-33(19-27)34(24)30)31(38-2)18-23(28)10-12-35-29/h3-9,14,17-20,24,29,34-35H,10-13,15-16H2,1-2H3/t24-,29+,34-/m0/s1 534.25 BXGC0027122 1-[2-(Hydroxymethyl)-2-propenyl]-3-methoxydibenzofuran-2,7-diol C17H16O5 HAWHWUJMXJUFKL-UHFFFAOYSA-N OCC(=C)Cc1c(O)c(OC)cc2c1c1ccc(cc1o2)O InChI=1S/C17H16O5/c1-9(8-18)5-12-16-11-4-3-10(19)6-13(11)22-14(16)7-15(21-2)17(12)20/h3-4,6-7,18-20H,1,5,8H2,2H3 1-[2-(hydroxymethyl)prop-2-enyl]-3-methoxydibenzofuran-2,7-diol 300.1 49780662 BXGC0027123 7-rutinosyl-3-methoxy-kaempferol C28H32O15 DDCXRGLXWQTCFL-ZREHCGJISA-N COc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(43-16)41-13-7-14(30)17-15(8-13)42-25(26(38-2)20(17)33)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 608.17 53324084 CHEMBL1689264 BXGC0027124 8-Prenylpinostrobin C21H22O4 NISHDQWTPMJBJI-SFHVURJKSA-N COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C21H22O4/c1-13(2)9-10-15-19(24-3)12-17(23)20-16(22)11-18(25-21(15)20)14-7-5-4-6-8-14/h4-9,12,18,23H,10-11H2,1-3H3/t18-/m0/s1 (2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 338.15 14721597 BXGC0027125 Betulin C30H50O2 FVWJYYTZTCVBKE-GLDRGLGUSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23-,24-,25+,27-,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 442.38 11870460 BXGC0027126 dihydrosanguinarine C20H15NO4 CIUHLXZTZWTVFL-UHFFFAOYSA-N CN1Cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2 InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 333.1 124069 SGE CHEMBL465678 BXGC0027127 anomalin C24H26O7 PNTWXEIQXBRCPS-UWOGZXHISA-N C/C=C(\C(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)/C(=C\C)/C)(C)C)/C InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m0/s1 [(9S,10S)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate 426.17 25717254 BXGC0027128 n.a C35H42O16 QGVUYZAEBBWPRU-CHKJGSPCSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-26(42)32(29(49-30(19)23)17-7-9-18(45-5)10-8-17)50-35-33(31(47-16(4)37)24(40)15(3)46-35)51-34-28(44)27(43)25(41)22(13-36)48-34/h6-10,12,15,22,24-25,27-28,31,33-36,38-41,43-44H,11,13H2,1-5H3/t15-,22-,24-, 718.25 BXGC0027129 xanthochymol C38H50O6 TZZQZCIACNYHBG-OLPCVCRBSA-N CC(=CC[C@@]12C(=O)/C(=C(\c3ccc(c(c3)O)O)/O)/C(=O)[C@](C1=O)(C[C@H](C(=C)C)CCC(=C)C)C[C@@H](C2(C)C)CC=C(C)C)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/b32-31+/t27-,28+,37+,38-/m1/s1 (1R,3E,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]bicyclo[3.3.1]nonane-2,4,9-trione 602.36 9938674 BXGC0027130 28-Hydroxy-2,3-secooleana-12-ene 2,3-dioic acid 3-methyl ester C31H50O5 QJNRMJMAICGBMV-KXYGFUHTSA-N COC(=O)C([C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC(=O)O)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)CO)C)(C)C InChI=1S/C31H50O5/c1-26(2)13-15-31(19-32)16-14-29(6)20(21(31)17-26)9-10-23-28(5,18-24(33)34)22(11-12-30(23,29)7)27(3,4)25(35)36-8/h9,21-23,32H,10-19H2,1-8H3,(H,33,34)/t21-,22-,23+,28-,29+,30+,31+/m0/s1 2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid 502.37 44235899 BXGC0027131 o-Isovalerylcolum bianetin C19H22O5 WVSQICLNODAULX-UHFFFAOYSA-N CC(CC(=O)OC(C1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C)C InChI=1S/C19H22O5/c1-11(2)9-17(21)24-19(3,4)15-10-13-14(22-15)7-5-12-6-8-16(20)23-18(12)13/h5-8,11,15H,9-10H2,1-4H3 2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl 3-methylbutanoate 330.15 5318684 BXGC0027132 Citronellyl acetate C12H22O2 JOZKFWLRHCDGJA-LLVKDONJSA-N C[C@H](CCC=C(C)C)CCOC(=O)C InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m1/s1 [(3R)-3,7-dimethyloct-6-enyl] acetate 198.16 6708682 BXGC0027133 Noraucuparin C13H12O3 CDSGSEYGSWGVOJ-UHFFFAOYSA-N COc1cc(cc(c1O)O)c1ccccc1 InChI=1S/C13H12O3/c1-16-12-8-10(7-11(14)13(12)15)9-5-3-2-4-6-9/h2-8,14-15H,1H3 216.08 44605718 CHEMBL1080121 BXGC0027134 Leptophylloside C20H24O10 QZUDEXAHKXCIDG-NUUDRHLNSA-N OC[C@H]1O[C@@H](OC([C@H]2Cc3c(O2)c(O)c2c(c3)ccc(=O)o2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-20(2,30-19-15(25)14(24)13(23)10(7-21)27-19)11-6-9-5-8-3-4-12(22)29-17(8)16(26)18(9)28-11/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11-,13-,14+,15-,19+/m1/s1 (2R)-9-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one 424.14 185756 BXGC0027135 n.a C30H46O5 MVTZJCYINFKILV-IMMOWNMXSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](CC1=O)(C)C(=O)O)C)C)C InChI=1S/C30H46O5/c1-25(24(34)35)15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(33)16-25/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,25-,26+,27-,28+,29+,30+/m0/s1 (2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-4-oxo-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 486.33 14059500 BXGC0027136 Suchilactone C21H20O6 GVNUFBXIXQNOCF-CRNMQVKPSA-N COc1cc(ccc1OC)C[C@H]1COC(=O)/C/1=C\c1ccc2c(c1)OCO2 InChI=1S/C21H20O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8-/t15-/m0/s1 (3Z,4R)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 368.13 101916322 BXGC0027137 beta-carotene C40H54 NHJORFUNKNQBMW-RJNKVUKASA-N C/C(=C\C#CC(CC#C/C=C(/C#C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)C)/C/C=C/1\C(C)CCCC1(C)C InChI=1S/C40H54/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h17,21-22,25,27-28,32,36H,15-16,18,23-24,26,29-30H2,1-10H3/b27-25+,31-17+,33-21+,34-22+,38-28+ 1,3,3-trimethyl-2-[(1E,3E,7E,15E,18E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethylcyclohexylidene)octadeca-1,3,7,15-tetraen-5,9,13-triynyl]cyclohexene 534.42 51035411 BXGC0027138 n.a C48H73NO12 HTORKLPLHJXOOZ-PPWLEYITSA-N OC(=O)CC/C=C/[C@@H]1CC(=C[C@@]2(O1)CC[C@]1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@H]1[C@@H](O2)C[C@]2(O1)NC[C@H](C[C@H]2C)C)O)C InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,21,27-29,31-39,41-43,49,52- 855.51 BXGC0027139 Cirrhopetalanthrin C30H24O6 LCCDZCVHGDFKNQ-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC InChI=1S/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol 480.16 442695 CHEMBL369741 BXGC0027140 6''-Malonylgypenoside V C57H94O25 DBGMBTZQBJWAQO-DYDRFSEASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C57H94O25/c1-24(2)11-10-15-57(9,82-51-47(73)43(69)40(66)30(79-51)23-75-49-45(71)41(67)37(63)25(3)76-49)26-12-17-56(8)36(26)27(59)19-32-54(6)16-14-33(53(4,5)31(54)13-18-55(32,56)7)80-52-48(44(70)38(64)28(21-58)77-52)81-50-46(72)42(68)39(65)29(78-5 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,8R,10R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhe 1178.61 24893634 BXGC0027141 n.a C21H22O5 DCKAGTTYZUDEDQ-UHFFFAOYSA-N COc1cc2OC(C)(C)CCc2c(c1C(=O)C=Cc1ccc(cc1)O)O InChI=1S/C21H22O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24H,10-11H2,1-3H3 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 354.15 73797067 BXGC0027142 n.a C29H36O11 ZFXZLDAKWUSRFA-APQFXLQXSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)[C@@H]4[C@H](C[C@H]3C(O2)(C)C)O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]6[C@](C5=O)(C)O)C InChI=1S/C29H36O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)35)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,39-18)40-27/h11-14,16-20,30,35H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,18+,19+,20-,25-,26-,27-,28+,29-/m0/s1 560.23 BXGC0027143 Dehydro-alpha-curcumene C15H20 YAZBKDRDYPAXAO-UHFFFAOYSA-N CC(=CCCC(=C)c1ccc(cc1)C)C InChI=1S/C15H20/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11H,4-5,7H2,1-3H3 1-methyl-4-(6-methylhepta-1,5-dien-2-yl)benzene 200.16 5316440 BXGC0027144 Furopelargone A C15H22O2 DVIZGXBTTFXQQC-BPNCWPANSA-N CC(=O)[C@@H]1CC[C@@H]([C@@H]1c1occc1C(C)C)C InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3/t10-,13-,14-/m0/s1 1-[(1R,2S,3S)-3-methyl-2-(3-propan-2-ylfuran-2-yl)cyclopentyl]ethanone 234.16 6451194 BXGC0027145 Silyhermin C25H22O9 AQRHXQBZDLTXPO-QOTJCZOLSA-N OCC1c2cc(cc(c2OC1c1ccc(c(c1)OC)O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C25H22O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3/t15?,20-,24?/m0/s1 (2S)-5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one 466.13 10389806 BXGC0027146 Vicenin 2 C27H30O15 FIAAVMJLAGNUKW-PSCXIDSDSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12?,13?,17-,18-,21+,22+,23?,24?,26+,27+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 594.16 44257674 BXGC0027147 Atratoglaucoside A C34H50O12 FVTPLBKGSPXMSB-AVDSRNHPSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CCC4C3CCC3=CO[C@@]5(C3C(OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@H]([C@@H](O1)C)O)C InChI=1S/C34H50O12/c1-16-27(36)23(35)13-25(42-16)46-29-17(2)43-32(28(37)30(29)39-5)44-20-10-11-33(3)19(12-20)7-8-21-22(33)9-6-18-14-40-34(4)26(18)24(15-41-34)45-31(21)38/h7,14,16-17,20-30,32,35-37H,6,8-13,15H2,1-5H3/t16-,17+,20-,21?,22?,23-,24?,25-,26?,27 650.33 101109728 BXGC0027148 Shinjulactone B C19H22O7 SRNFRTSVHROPLE-ZUHTXRHNSA-N OC[C@]12[C@@H]3OC(=O)C[C@H]1[C@@H](C)C(=O)C(=C2[C@@](C3)(C)[C@H]1OC(=O)C=C1C)O InChI=1S/C19H22O7/c1-8-4-12(21)26-17(8)18(3)6-11-19(7-20)10(5-13(22)25-11)9(2)14(23)15(24)16(18)19/h4,9-11,17,20,24H,5-7H2,1-3H3/t9-,10+,11-,17+,18+,19-/m1/s1 362.14 21148461 CHEMBL1723340 BXGC0027149 Isopatrinene C15H24 MEGCVIPJCHWYOK-UHFFFAOYSA-N CC1CCC2C1CC1C=CC2(C1(C)C)C InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h7-8,10-13H,5-6,9H2,1-4H3 204.19 5318620 BXGC0027150 hydroxymethylenetanshinquinone C18H14O4 RUJKJFRMCYQMLH-ZDUSSCGKSA-N O[C@H]1CCc2c(C1=C)ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C18H14O4/c1-8-7-22-18-12-4-3-10-9(2)13(19)6-5-11(10)15(12)17(21)16(20)14(8)18/h3-4,7,13,19H,2,5-6H2,1H3/t13-/m0/s1 (7S)-7-hydroxy-1-methyl-6-methylidene-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 294.09 5318290 BXGC0027151 Saucerneol E C30H34O8 AHFZICPPGBSPAI-BDVHUIKKSA-N COc1cc(ccc1[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc2c(c1)OCO2)O[C@@H]([C@@H](c1ccc(c(c1)O)OC)O)C InChI=1S/C30H34O8/c1-16-17(2)30(38-29(16)20-7-11-25-27(13-20)36-15-35-25)22-9-8-21(14-26(22)34-5)37-18(3)28(32)19-6-10-24(33-4)23(31)12-19/h6-14,16-18,28-32H,15H2,1-5H3/t16-,17-,18-,28+,29+,30+/m1/s1 5-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-3-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol 522.23 101263259 BXGC0027152 Indaconitine C34H47NO10 PHDZNMWTZQPAEW-IOZYTHHVSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33- 629.32 60208143 BXGC0027153 Alvaradoin J C27H28O11 CWTBVTWONZDFAF-DKYHJMRNSA-N CC(=CC(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C)O[C@@H]([C@@H]1O)[C@]1(O)c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C InChI=1S/C27H28O11/c1-11(2)8-18(31)37-24-22(33)25(38-26(23(24)34)36-13(4)28)27(35)14-6-5-7-16(29)19(14)21(32)20-15(27)9-12(3)10-17(20)30/h5-10,22-26,29-30,33-35H,1-4H3/t22-,23-,24-,25+,26+,27+/m1/s1 [(2R,3R,4R,5R,6S)-2-acetyloxy-3,5-dihydroxy-6-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate 528.16 44424601 CHEMBL229629 BXGC0027154 n.a C21H28O9 JNWQHCRSOPJNEB-UJIHWEKASA-N CC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C InChI=1S/C21H28O9/c1-4-20-15(25)12(23)13-18(3)9(8(2)5-10(22)14(18)24)6-11-19(13,7-29-20)21(20,28)16(26)17(27)30-11/h5,9,11-16,23-26,28H,4,6-7H2,1-3H3/t9-,11+,12+,13+,14+,15-,16-,18-,19+,20+,21-/m0/s1 424.17 BXGC0027155 ent-3,6-Hexalobine C C18H23NO2 WUDTVBZELAVDGQ-HZPDHXFCSA-N CC1(C)O[C@@H]1Cc1ccc2c(c1)[nH]cc2C[C@H]1OC1(C)C InChI=1S/C18H23NO2/c1-17(2)15(20-17)8-11-5-6-13-12(10-19-14(13)7-11)9-16-18(3,4)21-16/h5-7,10,15-16,19H,8-9H2,1-4H3/t15-,16-/m1/s1 3,6-bis[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indole 285.17 15765757 BXGC0027156 1-[(2E,4E)-Tetradecadienoyl]Piperidine C19H33NO ARLNCELWGQDJPO-QDTXCPDVSA-N CCCCCCCCC/C=C/C=C/C(=O)N1CCCCC1 InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3/b11-10+,16-13+ (2E,4E)-1-piperidin-1-yltetradeca-2,4-dien-1-one 291.26 11130083 CHEMBL2442642 BXGC0027157 n.a C23H28O11 LBCJEVRJKNFCRZ-MDOOIGBLSA-N OC[C@H]1O[C@@H](Oc2c(cc(c(c2OC)OC)O)[C@@H]2COc3c(C2)ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-30-21-14(26)7-13(11-5-10-3-4-12(25)6-15(10)32-9-11)20(22(21)31-2)34-23-19(29)18(28)17(27)16(8-24)33-23/h3-4,6-7,11,16-19,23-29H,5,8-9H2,1-2H3/t11-,16+,17+,18-,19+,23-/m0/s1 480.16 BXGC0027158 n.a C44H56O5 HBEBCPGUWLUVFW-OQOUCGSFSA-N O=C(c1ccccc1)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@H]1[C@@H]2[C@@H](C)[C@@H](C)C[C@H]1C(=O)OC(=O)c1ccccc1)C)C InChI=1S/C44H56O5/c1-27-26-32(40(47)49-39(46)30-16-12-9-13-17-30)31-20-24-43(6)33(37(31)28(27)2)18-19-35-42(5)23-22-36(48-38(45)29-14-10-8-11-15-29)41(3,4)34(42)21-25-44(35,43)7/h8-18,27-28,31-32,34-37H,19-26H2,1-7H3/t27-,28-,31+,32+,34-,35+,36-,37-,42-,4 664.41 BXGC0027159 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-YKNYVSNTSA-N OC([C@@H]1N(C)C(=O)[C@H]([C@@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16?,17+/m1/s1 (3S,4R,5R)-3-hydroxy-5-[hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 10334796 BXGC0027160 n.a C29H46O2 SSBVUUVGCIMTCL-GHGGGJLUSA-N O[C@H]1CC[C@]2([C@@H](C1=C)[C@H](O)C[C@@]1([C@H]2CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@H]1C(=C)C)C)C InChI=1S/C29H46O2/c1-17(2)19-10-13-26(4)20(19)11-15-28(6)23(26)8-9-24-27(5)14-12-21(30)18(3)25(27)22(31)16-29(24,28)7/h19-25,30-31H,1,3,8-16H2,2,4-7H3/t19-,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+/m0/s1 426.35 BXGC0027161 chlorophorin C24H28O4 OEILZVSHVTYHKL-MZYNZGBKSA-N C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)/CCC=C(C)C InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-12-21-23(27)13-18(14-24(21)28)8-9-19-10-11-20(25)15-22(19)26/h5,7-11,13-15,25-28H,4,6,12H2,1-3H3/b9-8+,17-7+ 5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol 380.2 5281713 CHEMBL2227759 BXGC0027162 Sanggenol D C30H36O7 HCAWJGVYBDDVDC-KGCSWYIWSA-N C/C(=C\Cc1c(O)c(CC=C(C)C)cc(c1O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O)/CCC=C(C)C InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)10-12-21-26(33)19(11-9-17(3)4)13-22(27(21)34)30-29(36)28(35)25-23(32)14-20(31)15-24(25)37-30/h7,9-10,13-15,29-34,36H,6,8,11-12H2,1-5H3/b18-10+/t29-,30+/m0/s1 (2R,3R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 508.25 15233695 BXGC0027163 Hirsuteine C22H26N2O3 TZUGIFAYWNNSAO-NFYKLEGGSA-N CO/C=C(/[C@H]1C[C@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1cccc2)\C(=O)OC InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13-/t14-,17-,20+/m0/s1 methyl (Z)-2-[(2S,3R,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 366.19 5318054 BXGC0027164 Jatamanvaltrate J C22H32O9 OEAZFPVJNXNHSX-KVJIRVJXSA-N CC(CC(=O)OC[C@@]1(O)[C@@H](O)C=C2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C)C InChI=1S/C22H32O9/c1-12(2)6-18(25)30-11-22(27)17(24)8-16-15(9-28-14(5)23)10-29-21(20(16)22)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,24,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6,7-dihydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate 440.2 42638125 CHEMBL560617 BXGC0027165 n.a C26H30O13 HYPCGRMDDRIJHU-YNDRECSBSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O[C@H]1OC[C@]([C@H]1O)(O)CO)O)O InChI=1S/C26H30O13/c27-10-19-22(39-25-23(34)26(35,11-28)12-36-25)20(32)21(33)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21-,22-,23+,24-,25-,26-/m1/s1 550.17 BXGC0027166 Schisanhenol C23H30O6 FYSHYFPJBONYCQ-QWHCGFSZSA-N COc1cc2C[C@H](C)[C@H](C)Cc3c(c2c(c1OC)O)c(OC)c(c(c3)OC)OC InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1 402.2 73057 CHEMBL490125 BXGC0027167 Doederleinic acid C7H8O4 FDFYOUAXVFBEGC-UVCATTPVSA-N OC1C=C(C[C@@H]2[C@H]1O2)C(=O)O InChI=1S/C7H8O4/c8-4-1-3(7(9)10)2-5-6(4)11-5/h1,4-6,8H,2H2,(H,9,10)/t4?,5-,6+/m1/s1 (1R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid 156.04 45358121 BXGC0027168 phyllaemblic acid B C15H24O9 YCATYHRROQAZDN-SFLVWTQSSA-N OC[C@@H]1CO[C@@]2(C[C@@H]1O)O[C@H]1[C@@H]([C@@]2(O)CO)[C@H](O)C[C@@H](C1)C(=O)O InChI=1S/C15H24O9/c16-4-8-5-23-15(3-10(8)19)14(22,6-17)12-9(18)1-7(13(20)21)2-11(12)24-15/h7-12,16-19,22H,1-6H2,(H,20,21)/t7-,8+,9+,10-,11+,12-,14-,15-/m0/s1 (2S,3R,3aS,4R,4'S,5'R,6S,7aR)-3,4,4'-trihydroxy-3,5'-bis(hydroxymethyl)spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid 348.14 11057167 BXGC0027169 Curculigosaponin B C35H58O8 DMOJARJGPBYTOF-UONXQXKBSA-N CC(C(=O)CC[C@H]([C@H]1[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C[C@@]2([C@]1(C)C[C@@H](O)[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C35H58O8/c1-18(2)20(36)9-8-19(3)27-22(43-30-29(41)28(40)21(37)16-42-30)14-32(6)24-11-10-23-31(4,5)25(38)12-13-34(23)17-35(24,34)26(39)15-33(27,32)7/h18-19,21-30,37-41H,8-17H2,1-7H3/t19-,21+,22+,23+,24+,25+,26-,27+,28+,29-,30+,32+,33-,34-,35+/m1/s 606.41 101618895 BXGC0027170 n.a C18H16N2O3 WEYXUOGKMWIBSS-CYBMUJFWSA-N OC(=N)N1CCc2c3[C@H]1Cc1ccccc1c3c1c(c2)OCO1 InChI=1S/C18H16N2O3/c19-18(21)20-6-5-11-8-14-17(23-9-22-14)16-12-4-2-1-3-10(12)7-13(20)15(11)16/h1-4,8,13H,5-7,9H2,(H2,19,21)/t13-/m1/s1 308.12 BXGC0027171 Gesneroidin A C22H32O4 KTQHZIFIXGXWCM-AQBOUSHGSA-N CC(=O)O[C@H]1C[C@]23C[C@H](C(=C)C2=O)C[C@@H]([C@H]3[C@]2([C@H]1C(C)(C)CCC2)C)O InChI=1S/C22H32O4/c1-12-14-9-15(24)17-21(5)8-6-7-20(3,4)18(21)16(26-13(2)23)11-22(17,10-14)19(12)25/h14-18,24H,1,6-11H2,2-5H3/t14-,15+,16+,17+,18-,21+,22+/m1/s1 360.23 15241155 BXGC0027172 Rubricauloside C27H38O15 OZQHZTBOPIIMQG-GHMWBEFTSA-N OCC1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC(C(Cc2c(OC)cc(c3c2oc(=O)cc3)OC)O)(C)C)[C@@H](C(C1)(O)O)O InChI=1S/C27H38O15/c1-25(2,18(29)7-15-17(37-4)8-16(36-3)14-5-6-19(30)41-20(14)15)42-24-22(32)27(34,35)9-13(40-24)10-38-23-21(31)26(33,11-28)12-39-23/h5-6,8,13,18,21-24,28-29,31-35H,7,9-12H2,1-4H3/t13-,18?,21-,22-,23+,24-,26?/m0/s1 8-[3-[(2S,3S,6S)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,4-trihydroxyoxan-2-yl]oxy-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one 602.22 6325929 BXGC0027173 (3aR,6abeta,9abeta,9balpha)-Decahydro-8alpha-hydroxy-6,9-bis(methylene)-4beta-[(3-hydroxy-2-methylenepropanoyl)oxy]-3beta-methylazuleno[4,5-b]furan-2(3H)-one C19H24O6 CCBNOSMFTUQQLZ-OGEQHFGCSA-N OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=C)[C@H](C2)O InChI=1S/C19H24O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h11-17,20-21H,1-3,5-7H2,4H3/t11-,12-,13-,14-,15-,16+,17+/m0/s1 [(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate 348.16 71503391 BXGC0027174 OCHRACEOLIDE D C30H46O5 BCMTVQGVYZXGEF-ADOGLHKLSA-N OC[C@]1(O)C(=O)O[C@H]2[C@@H]1[C@H]1[C@@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@]1(C2)C)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C InChI=1S/C30H46O5/c1-25(2)19-9-12-29(6)20(27(19,4)11-10-21(25)32)8-7-17-22-23-18(35-24(33)30(23,34)16-31)15-26(22,3)13-14-28(17,29)5/h17-20,22-23,31,34H,7-16H2,1-6H3/t17-,18+,19-,20+,22+,23+,26-,27-,28+,29+,30+/m0/s1 486.33 44584468 CHEMBL444249 BXGC0027175 Achyranthoside B C53H82O28S QQIVLKPMINNQMI-ILFUSGJASA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O[C@@H]([C@H](C(=O)O)O)OCC(=O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1OS(=O) InChI=1S/C53H82O28S/c1-48(2)14-16-53(47(69)80-45-34(62)32(60)37(25(20-55)75-45)81-82(70,71)72)17-15-51(6)22(23(53)18-48)8-9-27-50(5)12-11-28(49(3,4)26(50)10-13-52(27,51)7)76-46-40(79-44-33(61)31(59)30(58)24(19-54)74-44)38(35(63)39(78-46)42(67)68)77-43(36( (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2R)-2-ca 1198.47 102193801 BXGC0027176 (+)-Lariciresinol Dimethyl Ether C22H28O6 AYWPHVUFQNWITL-PNLZDCPESA-N OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)OC)Cc1ccc(c(c1)OC)OC InChI=1S/C22H28O6/c1-24-18-7-5-14(10-20(18)26-3)9-16-13-28-22(17(16)12-23)15-6-8-19(25-2)21(11-15)27-4/h5-8,10-11,16-17,22-23H,9,12-13H2,1-4H3/t16-,17-,22+/m0/s1 [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol 388.19 181325 CHEMBL1760590 BXGC0027177 n.a C34H49NO9 CLNODDZVJJQWNZ-UHFFFAOYSA-N COCC12CN(C)C3C4(C2C(OC)C3C2(C3C4CC(C3OC(=O)c3ccccc3)(O)C(CCC2O)OC)C)C(CC1O)OC InChI=1S/C34H49NO9/c1-31-20(36)12-13-22(41-4)33(39)15-19(24(31)29(33)44-30(38)18-10-8-7-9-11-18)34-23(42-5)14-21(37)32(17-40-3)16-35(2)28(34)25(31)26(43-6)27(32)34/h7-11,19-29,36-37,39H,12-17H2,1-6H3 615.34 BXGC0027178 Deacetoxy-3-epi-echinodol C30H48O2 WDLMGZJEGNRESH-FTDVGJJUSA-N CC(=C[C@H]1C[C@@H](C)[C@H]2[C@H](O1)C[C@@]1([C@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)C InChI=1S/C30H48O2/c1-18(2)15-20-16-19(3)26-23(32-20)17-30(8)22-9-10-24-27(4,5)25(31)12-13-28(24,6)21(22)11-14-29(26,30)7/h15,19-20,23-26,31H,9-14,16-17H2,1-8H3/t19-,20+,23-,24+,25-,26+,28-,29-,30+/m1/s1 440.37 101306794 BXGC0027179 Plantalloside C29H36O16 KFEFLPDKISUVNR-GCQIQMCOSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 13962915 BXGC0027180 Racemosidine A C37H38N2O6 CQWDLZVYIHGYLN-VSGBNLITSA-N COc1cc2CCN([C@H]3c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1c1Oc4ccc(C3)cc4COc1c(c2)OC)C InChI=1S/C37H38N2O6/c1-38-11-9-23-17-32(41-3)33-19-26(23)27(38)14-21-6-8-30-25(13-21)20-43-36-34(42-4)18-24-10-12-39(2)28(35(24)37(36)45-30)15-22-5-7-29(40)31(16-22)44-33/h5-8,13,16-19,27-28,40H,9-12,14-15,20H2,1-4H3/t27-,28-/m1/s1 606.27 46872237 CHEMBL1172568 BXGC0027181 (Z)-2-Methyl-2-butenoic acid (S)-[(1S,3S,4R,5R,6R)-3-methoxy-5,6-dimethyl-2-oxabicyclo[2.2.2]oct-5-yl][[(S)-2,5-dihydro-5-hydroxy-4-methyl-2-oxofuran]-3-yl]methyl ester C21H30O7 YEMKZDPASIYASW-QZPCQVCCSA-N CO[C@H]1O[C@H]2CC[C@@H]1[C@]([C@H]2C)(C)[C@@H](C1=C(C)[C@H](OC1=O)O)OC(=O)/C(=C\C)/C InChI=1S/C21H30O7/c1-7-10(2)17(22)27-16(15-11(3)18(23)28-19(15)24)21(5)12(4)14-9-8-13(21)20(25-6)26-14/h7,12-14,16,18,20,23H,8-9H2,1-6H3/b10-7-/t12-,13-,14-,16+,18-,20-,21+/m0/s1 [(S)-[(2S)-2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl]-[(1R,2R,3R,4S,6S)-6-methoxy-2,3-dimethyl-5-oxabicyclo[2.2.2]octan-2-yl]methyl] (Z)-2-methylbut-2-enoate 394.2 101995462 BXGC0027182 5-Methoxy-5-Oxopentanoic Acid C6H10O4 IBMRTYCHDPMBFN-UHFFFAOYSA-N COC(=O)CCCC(=O)O InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) 5-methoxy-5-oxopentanoic acid 146.06 73917 CHEMBL1483438 BXGC0027183 4-Prenylresveratrol C19H20O3 WWFOQQIWOKJBSJ-SNAWJCMRSA-N CC(=CCc1c(O)cc(cc1O)/C=C/c1ccc(cc1)O)C InChI=1S/C19H20O3/c1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h3-9,11-12,20-22H,10H2,1-2H3/b5-4+ 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol 296.14 5281725 CHEMBL2230263 BXGC0027184 N-(p-Hydroxyphenethyl)actinidine C18H21NO CKHCFVWFFIHGMT-ZDUSSCGKSA-O Oc1ccc(cc1)CC[n+]1cc(C)c2c(c1)[C@@H](C)CC2 InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1 4-[2-[(7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-2-yl]ethyl]phenol 268.17 442550 BXGC0027185 n.a C33H36N2O9 NVDXDIYPYKVHGV-KRCBVYEFSA-N COc1ccc(cc1OC)[C@@H]1[C@H](C(=O)N2CCC=CC2=O)[C@H]([C@H]1C(=O)N1CCC=CC1=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C33H36N2O9/c1-40-21-13-12-19(16-22(21)41-2)27-29(32(38)34-14-8-6-10-25(34)36)28(30(27)33(39)35-15-9-7-11-26(35)37)20-17-23(42-3)31(44-5)24(18-20)43-4/h6-7,10-13,16-18,27-30H,8-9,14-15H2,1-5H3/t27-,28-,29-,30-/m0/s1 604.24 BXGC0027186 Cordycepin C10H13N5O3 KQLDDLUWUFBQHP-UHFFFAOYSA-N OCC1COC(C1O)n1cnc2c1ncnc2N InChI=1S/C10H13N5O3/c11-8-6-9(13-3-12-8)15(4-14-6)10-7(17)5(1-16)2-18-10/h3-5,7,10,16-17H,1-2H2,(H2,11,12,13) 2-(6-aminopurin-9-yl)-4-(hydroxymethyl)oxolan-3-ol 251.1 267645 BXGC0027187 Tetratriacontyl heptafluorobutyrate C38H69F7O2 DGGUHEYSIUTPKS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F InChI=1S/C38H69F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-47-35(46)36(39,40)37(41,42)38(43,44)45/h2-34H2,1H3 tetratriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate 690.52 91692919 BXGC0027188 decursin C19H20O5 CUKSFECWKQBVED-INIZCTEOSA-N O=C(C=C(C)C)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1 [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate 328.13 442126 50361396 CHEMBL481658 BXGC0027189 n.a C27H42O3 WQLVFSAGQJTQCK-FWWTVLDCSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 414.31 BXGC0027190 Dammar-24-ene-2alpha,3beta,12beta,20-tetrol C30H52O4 HEPDUIXFAHPBLL-GNTCEATOSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-14-29(7)24(19)20(31)16-23-27(5)17-21(32)25(33)26(3,4)22(27)12-15-28(23,29)6/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 (2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol 476.39 13387879 CHEMBL3099607 BXGC0027191 (4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methanol C15H26O OUHIEGFKRWELJI-UHFFFAOYSA-N OCC1CCC(C(C1(C)C)C(=C)C)(C)C=C InChI=1S/C15H26O/c1-7-15(6)9-8-12(10-16)14(4,5)13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3 (4-ethenyl-2,2,4-trimethyl-3-prop-1-en-2-ylcyclohexyl)methanol 222.2 5317224 BXGC0027192 oxysophocarpine C15H22N2O2 QMGGMESMCJCABO-LHDUFFHYSA-N O=C1C=CC[C@H]2N1C[C@@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3 InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1 262.17 161544 CHEMBL380410 BXGC0027193 24,24-Dimethyl-25,26-didehydrocholesterol C29H48O CGUJNZGCCXPWEZ-OHPSOFBHSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(C(=C)C)(C)C)C)C)C1)C InChI=1S/C29H48O/c1-19(2)27(4,5)15-12-20(3)24-10-11-25-23-9-8-21-18-22(30)13-16-28(21,6)26(23)14-17-29(24,25)7/h8,20,22-26,30H,1,9-18H2,2-7H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 14312353 BXGC0027194 (R)-Zingerol C11H16O3 GTLGHKNKLRZSMO-MRVPVSSYSA-N COc1cc(CC[C@H](O)C)ccc1O InChI=1S/C11H16O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-8,12-13H,3-4H2,1-2H3/t8-/m1/s1 4-[(3R)-3-hydroxybutyl]-2-methoxyphenol 196.11 641651 BXGC0027195 n.a C61H100O35S3 ZQDWPYDEKXUMRD-LCMJRYAVSA-K CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](C)O[C@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O[C@H]3[C@@H](OC[C@H]([C@@H]3O)OS(=O)(=O)[O-])O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]3C4=CC[C@]4([C@@]3(C)CC[C@@H]4[C@]([C@H](OC(=O)C)CC= InChI=1S/C61H100O35S3/c1-26(2)12-15-38(88-28(4)62)61(10,72)36-17-21-59(8)30-13-14-35-57(5,6)37(18-19-58(35,7)29(30)16-20-60(36,59)9)91-55-50(42(67)34(23-84-55)96-99(79,80)81)95-56-51(94-52-43(68)39(64)31(63)22-83-52)44(69)47(27(3)87-56)92-54-46(71)49(41(6 1485.5 BXGC0027196 Claulansine J C14H11NO4 SSKMMRPVAASZHW-UHFFFAOYSA-N COc1cc2c(cc1O)[nH]c1c2cc(C=O)c(c1)O InChI=1S/C14H11NO4/c1-19-14-3-9-8-2-7(6-16)12(17)4-10(8)15-11(9)5-13(14)18/h2-6,15,17-18H,1H3 2,7-dihydroxy-6-methoxy-9H-carbazole-3-carbaldehyde 257.07 57409655 CHEMBL2036041 BXGC0027197 Aguerin B C19H22O5 ZGDWDAMVZDRRQA-NQLMQOPMSA-N O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)C(=C)C InChI=1S/C19H22O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1 [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate 330.15 155102 CHEMBL520721 BXGC0027198 n.a C11H12O2S GXFCENYLTXILIZ-ODYTWBPASA-N C/C=C\c1ccc(s1)/C=C/C(=O)OC InChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h3-8H,1-2H3/b4-3-,8-7+ 208.06 BXGC0027199 crassocolide N C20H26O4 ILCUERQVXPYPHC-VCQFRWONSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@@H]2C[C@H]2O[C@]2(C(=O)CC/C(=C/CC1)/C)C InChI=1S/C20H26O4/c1-12-6-5-7-13(2)10-16-15(14(3)19(22)23-16)11-18-20(4,24-18)17(21)9-8-12/h6,10,15-16,18H,3,5,7-9,11H2,1-2,4H3/b12-6+,13-10+/t15-,16-,18+,20-/m0/s1 330.18 54764414 CHEMBL1923744 BXGC0027200 n.a C27H30O13 FQJPFALCBBNKHM-LDSFXQROSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)c(=O)c(co3)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-10-36-18-7-6-15(8-16(18)20(17)30)38-25-23(22(32)21(31)19(9-28)39-25)40-26-24(33)27(34,11-29)12-37-26/h2-8,10,19,21-26,28-29,31-34H,9,11-12H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1 562.17 BXGC0027201 Acernikol C31H38O11 DGPBJIHDSVVJQC-BCBQXAKASA-N OCCCc1cc2[C@H](CO)[C@@H](Oc2c(c1)OC)c1cc(OC)c(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O)CO InChI=1S/C31H38O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h7-8,10-14,21,27-29,32-36H,5-6,9,15-16H2,1-4H3/t21-,27?,28?,29-/m0/s1 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol 586.24 11146323 BXGC0027202 n.a C20H32O3 LMODNMXJBXUOQF-APQLOABGSA-N C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)(O)C InChI=1S/C20H32O3/c1-6-18(3,23)13-10-15-14(2)8-9-16-19(15,4)11-7-12-20(16,5)17(21)22/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1 (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 320.24 BXGC0027203 n.a C15H23Br2ClO2 IMECRWKPGFVLJE-JIGBKUHMSA-N O[C@@H]1C[C@@]2(CO2)[C@]2(C([C@@H]1Br)(C)C)CC[C@]([C@H](C2)Cl)(C)Br InChI=1S/C15H23Br2ClO2/c1-12(2)11(16)9(19)6-15(8-20-15)14(12)5-4-13(3,17)10(18)7-14/h9-11,19H,4-8H2,1-3H3/t9-,10+,11-,13+,14-,15-/m1/s1 427.98 BXGC0027204 afzelechin C15H14O5 RSYUFYQTACJFML-DZGCQCFKSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1 (2R,3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 274.08 442154 CHEMBL3437595 BXGC0027205 Atlanton C15H22O OJEFBZMKKJTKKK-JLHYYAGUSA-N CC(=CC(=O)/C=C(/C1CCC(=CC1)C)\C)C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10+ (5E)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one 218.17 6365122 BXGC0027206 angeliferulate C21H24O8 IYGJNXKQEYRFJG-UITAMQMPSA-N COC(c1ccc(c(c1)OC)O)C(COC(=O)/C=C\c1ccc(c(c1)OC)O)O InChI=1S/C21H24O8/c1-26-18-10-13(4-7-15(18)22)5-9-20(25)29-12-17(24)21(28-3)14-6-8-16(23)19(11-14)27-2/h4-11,17,21-24H,12H2,1-3H3/b9-5- [2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-methoxypropyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 404.15 102184431 BXGC0027207 11,13-Dihydroparthenolide C15H22O3 GSVWPONNFJXHJL-IOCBBESTSA-N C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)[C@H](C)C(=O)O2 InChI=1S/C15H22O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,10-13H,4,6-8H2,1-3H3/b9-5+/t10-,11-,12-,13+,15+/m0/s1 250.16 13966494 50433436 CHEMBL429762 BXGC0027208 Glycyrrhetol C30H48O3 JCGXIYQLRYPHDG-DQOTWGJISA-N OC[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one 456.36 12310283 BXGC0027209 n.a C61H122O2 WHCAXMVBYYHWGM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C61H122O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-61(62)59-57-55-53-51-49-47-45-43-41-39-37-35-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3 886.94 BXGC0027210 samaderin B C19H22O7 CVLVYBSPYHCGGU-VQXUUFQGSA-N O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@@H]4[C@@]1(C(=O)C2)CO[C@]34C InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1 362.14 11035822 CHEMBL2270647 BXGC0027211 Oblongifoliagarcinine B C22H24O3 XYMYNTXSCZZMEL-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1cc(O)c2c(c1)C=CC(O2)(C)C)C InChI=1S/C22H24O3/c1-14(2)5-6-16-11-15(7-8-19(16)23)18-12-17-9-10-22(3,4)25-21(17)20(24)13-18/h5,7-13,23-24H,6H2,1-4H3 6-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethylchromen-8-ol 336.17 24882170 BXGC0027212 Belamcandol A C23H38O3 GBCXPDPXQWPCTG-BQYQJAHWSA-N CCCC/C=C/CCCCCCCCCc1cc(OC)cc(c1O)OC InChI=1S/C23H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25-2)19-22(26-3)23(20)24/h7-8,18-19,24H,4-6,9-17H2,1-3H3/b8-7+ 2,4-dimethoxy-6-[(E)-pentadec-10-enyl]phenol 362.28 10316609 BXGC0027213 n.a C30H42O7 KYSAZQMUXWZIQI-QDHGOWRDSA-N O=C1C=C[C@@]23[C@H](C(O1)(C)C)CC[C@@H]1[C@](C3)(OO2)CC[C@]2([C@@]1(C)C[C@@H]1[C@@H]2[C@H](C)C[C@@]2(O1)C[C@H](C(=O)O2)C)C InChI=1S/C30H42O7/c1-17-13-30(14-18(2)24(32)35-30)33-19-15-27(6)21-8-7-20-25(3,4)34-22(31)9-10-28(20)16-29(21,37-36-28)12-11-26(27,5)23(17)19/h9-10,17-21,23H,7-8,11-16H2,1-6H3/t17-,18-,19-,20+,21+,23+,26-,27+,28-,29+,30+/m1/s1 514.29 BXGC0027214 Epipterosin L C15H20O4 OOAFRMHKOSBPID-HIFRSBDPSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@@]([C@@H]2O)(C)CO InChI=1S/C15H20O4/c1-8-6-11-12(9(2)10(8)4-5-16)14(19)15(3,7-17)13(11)18/h6,13,16-18H,4-5,7H2,1-3H3/t13-,15+/m1/s1 (2S,3R)-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one 264.14 46848746 BXGC0027215 n.a C59H74O34 WGAQKASXDCDHRR-QKWBERRVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)COC(=O)C)O[C@]2(COC(=O)/C=C/c3ccc(c(c3)O)OC)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C InChI=1S/C59H74O34/c1-25(64)81-23-37-50(87-39(68)16-12-27-9-13-29(65)32(18-27)80-3)51(89-57-48(77)45(74)49(36(22-63)85-57)88-55-46(75)43(72)40(69)33(19-60)83-55)52(90-56-47(76)44(73)41(70)34(20-61)84-56)58(86-37)93-59(24-82-38(67)15-11-26-10-14-31(79-2)30 1326.41 BXGC0027216 Isomartynoside C31H40O15 NFTBVWKAIZBSRS-ZXLVUZSHSA-N COc1ccc(cc1O)CCO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)21(13-16)41-3)45-30(28(29)39)42-11-10-17-5-8-20(40-2)19(33)12-17/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/ [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 652.24 91895373 CHEMBL3359820 BXGC0027217 Erythrophlamine C25H39NO6 VSOOIUBBPUOYRM-WEYFELTASA-N CN(CCOC(=O)/C=C\1/CCC2[C@H]([C@H]1C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)OC(=O)C)O)C InChI=1S/C25H39NO6/c1-15-17(13-22(30)31-12-11-26(5)6)7-8-18-23(15)19(28)14-20-24(18,3)10-9-21(29)25(20,4)32-16(2)27/h13,15,18,20-21,23,29H,7-12,14H2,1-6H3/b17-13-/t15-,18?,20+,21-,23-,24+,25+/m0/s1 2-(dimethylamino)ethyl (2Z)-2-[(1R,4bR,7S,8R,8aR,10aS)-8-acetyloxy-7-hydroxy-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate 449.28 5317211 BXGC0027218 (2R,4R)-(-)-Pentanediol C5H12O2 GTCCGKPBSJZVRZ-RFZPGFLSSA-N C[C@H](C[C@H](O)C)O InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3/t4-,5-/m1/s1 (2R,4R)-pentane-2,4-diol 104.08 2723683 BXGC0027219 n.a C13H22 DTRZHUVXUBAFPR-CQGXHNHQSA-N C/C=C/[C@H]1CCC[C@@H](C[C@H]1C=C)C InChI=1S/C13H22/c1-4-7-13-9-6-8-11(3)10-12(13)5-2/h4-5,7,11-13H,2,6,8-10H2,1,3H3/b7-4+/t11-,12+,13-/m0/s1 178.17 BXGC0027220 6beta-Hydroxyboschnaloside C16H24O9 FXWPDMYNUJVFJZ-BRFHNOGMSA-N O=CC1=CO[C@H]([C@H]2[C@@H]1[C@H](O)C[C@H]2C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O9/c1-6-2-8(19)11-7(3-17)5-23-15(10(6)11)25-16-14(22)13(21)12(20)9(4-18)24-16/h3,5-6,8-16,18-22H,2,4H2,1H3/t6-,8-,9-,10-,11+,12-,13+,14-,15+,16+/m1/s1 (1S,4aS,5R,7R,7aR)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde 360.14 101923515 BXGC0027221 n.a C22H22O10 MVQWQYZBXXKWHD-GAUNOYSLSA-N COc1ccc(c2c1C(=O)c1c(O)c(C)c(cc1C2=O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C22H22O10/c1-7-12(32-22-21(29)20(28)17(25)8(2)31-22)6-9-13(16(7)24)19(27)15-11(30-3)5-4-10(23)14(15)18(9)26/h4-6,8,17,20-25,28-29H,1-3H3/t8-,17-,20+,21-,22+/m0/s1 446.12 BXGC0027222 oxophoebine C20H15NO6 JHBLLXUDHWJZMA-UHFFFAOYSA-N COc1c2c3cc4OCOc4cc3C(=O)c3c2c(c(c1OC)OC)ccn3 InChI=1S/C20H15NO6/c1-23-18-9-4-5-21-16-14(9)15(19(24-2)20(18)25-3)10-6-12-13(27-8-26-12)7-11(10)17(16)22/h4-7H,8H2,1-3H3 365.09 159317 CHEMBL470879 BXGC0027223 n.a C29H46O4 KHABBSONZWLPEN-XIRSUAFNSA-N O[C@H]1CC[C@]2([C@H]([C@@]1(C)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C29H46O4/c1-24-13-14-25(2,23(31)32)17-19(24)18-7-8-20-26(3)11-10-22(30)29(6,33)21(26)9-12-28(20,5)27(18,4)16-15-24/h7,19-22,30,33H,8-17H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24+,25-,26+,27+,28+,29+/m0/s1 458.34 BXGC0027224 8QS6D3ZP66 C16H24O2 OKBAWLHHZWRDBE-YSTUJMKBSA-N C=CC/C=C\C/C=C\C/C=C\CCCCC(=O)O InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2,4-5,7-8,10-11H,1,3,6,9,12-15H2,(H,17,18)/b5-4-,8-7-,11-10- (6Z,9Z,12Z)-hexadeca-6,9,12,15-tetraenoic acid 248.18 11957734 CHEMBL475064 BXGC0027225 hardwickic acid C20H28O3 HHWOKJDCJVESIF-JBCDFXQESA-N OC(=O)C1=CCC[C@H]2[C@@]1(C)CC[C@H]([C@]2(C)CCc1ccoc1)C InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m1/s1 (4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 316.2 15559629 CHEMBL461615 BXGC0027226 n.a C18H21NO3 OROGSEYTTFOCAN-GLAODNLDSA-N COc1ccc2c3c1OC1[C@@]43CCN(C(C2)C4C=C[C@@H]1O)C InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11?,12?,13-,17?,18-/m0/s1 (7S,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 299.15 BXGC0027227 lavandulifolioside C34H44O19 UDHCHDJLZGYDDM-LVDCRSFESA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24 [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 756.25 14034195 BXGC0027228 ginsenoside F5 C41H70O13 KWRQPASKWCJCPI-DOGUGFTJSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-51-35-32(49)29(46)24(18-42)52-35)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)23(44)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr 770.48 46887590 BXGC0027229 Kadsurenin B C20H22O5 ARFBOYDNJXQGTO-RCEPNBATSA-N C=CCC1=CC2(OC)C(C(C1=O)C([C@H]2C)c1ccc2c(c1)OCO2)O InChI=1S/C20H22O5/c1-4-5-13-9-20(23-3)11(2)16(17(18(13)21)19(20)22)12-6-7-14-15(8-12)25-10-24-14/h4,6-9,11,16-17,19,22H,1,5,10H2,2-3H3/t11-,16?,17?,19?,20?/m1/s1 (6R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one 342.15 5318742 BXGC0027230 2-t-Butylthieno[2,3-b]thiophene C10H12S2 JGLLGJAWEFPOHD-UHFFFAOYSA-N CC(c1cc2c(s1)scc2)(C)C InChI=1S/C10H12S2/c1-10(2,3)8-6-7-4-5-11-9(7)12-8/h4-6H,1-3H3 5-tert-butylthieno[2,3-b]thiophene 196.04 602491 BXGC0027231 Abrisapogenol D C30H50O3 FNQMKNAFKUCFHU-UOPKKJJPSA-N OC[C@@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-16-26(3,18-31)17-24(33)27(20,4)14-15-29(19,30)6/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 458.38 14335975 BXGC0027232 methyl palmitoleate C17H32O2 IZFGRAGOVZCUFB-HJWRWDBZSA-N CCCCCC/C=C\CCCCCCCC(=O)OC InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8- methyl (Z)-hexadec-9-enoate 268.24 643801 BXGC0027233 Malkangunin C24H32O7 DTMIMKTZETWDJV-PBBAXLBGSA-N OC[C@@]12[C@H](O)CC[C@@H]([C@@]32C[C@H](C([C@@H]1OC(=O)C)OC(=O)c1ccccc1)C(O3)(C)C)C InChI=1S/C24H32O7/c1-14-10-11-18(27)23(13-25)20(29-15(2)26)19(17-12-24(14,23)31-22(17,3)4)30-21(28)16-8-6-5-7-9-16/h5-9,14,17-20,25,27H,10-13H2,1-4H3/t14-,17+,18+,19?,20-,23+,24+/m0/s1 432.21 6325577 BXGC0027234 Cinnzeylanone C20H30O7 MUEAKMKWVCXRCG-LBLGJGHOSA-N C[C@H]1CC[C@]2([C@@]3(C1=O)O[C@@]1([C@@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)C[C@]4(O)C(C)C)C)O)O InChI=1S/C20H30O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-11,22-26H,6-9H2,1-5H3/t11-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 382.2 101693755 BXGC0027235 luteolin-4'-o-glucoside C21H20O11 UHNXUSWGOJMEFO-HXBJIUPGSA-N OCC1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(cc3O)O)C([C@@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16?,18-,19-,20?,21-/m1/s1 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 448.1 45933933 BXGC0027236 Dichrostachine H C36H40O9 AXSSBKMBBDXDQZ-AOIUAGPTSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)C=O)C)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C36H40O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-17,21-24,29,38-40H,2,6,8-10,13-14H2,1,3-5H3/t21-,22+,23-,24-,29-,34-,35+,36-/m0/ (1R,4aR,5R,7S,8aR)-5-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde 616.27 44557215 CHEMBL1077623 BXGC0027237 n.a C21H22O10 VQUPQWGKORWZII-MUQZLEARSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17-,18-,19-,20+,21+/m0/s1 434.12 BXGC0027238 cis-Hinokiresinol C17H16O2 VEAUNWQYYMXIRB-UTCJRWHESA-N C=CC(c1ccc(cc1)O)/C=C\c1ccc(cc1)O InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3- 4-[(1Z)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol 252.12 6440617 BXGC0027239 n.a C20H32O3 WMHREDSUBDBVMM-UKMGTTNKSA-N OC[C@@H]1[C@@H]2[C@@]1(C)C(=O)C[C@H]1[C@H]2CC[C@@]2([C@]1(C)CCCC2(C)C)O InChI=1S/C20H32O3/c1-17(2)7-5-8-18(3)13-10-15(22)19(4)14(11-21)16(19)12(13)6-9-20(17,18)23/h12-14,16,21,23H,5-11H2,1-4H3/t12-,13+,14-,16-,18-,19-,20-/m1/s1 320.24 BXGC0027240 n.a C30H46O2 AVQRRLINRHUOJJ-GIQIMQPFSA-N CC1=CC[C@]2([C@@H]([C@H]1C)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H46O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h9,17,19,22-25,32H,10-16H2,1-8H3/t19-,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1 438.35 BXGC0027241 Icaride A2 C22H28O9 WKDDUPJDCWIWAP-UHFFFAOYSA-N OCC1C(OC(C1CO)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H28O9/c1-27-15-5-11(6-16(28-2)19(15)25)21-13(9-23)14(10-24)22(31-21)12-7-17(29-3)20(26)18(8-12)30-4/h5-8,13-14,21-26H,9-10H2,1-4H3 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol 436.17 9867660 BXGC0027242 Glabrescin C23H20O7 DEYPZCRLBDIJTO-UHFFFAOYSA-N COc1c(c2ccc3c(c2)OCO3)c(=O)oc2c1c(OC)c1c(c2)OC(C1)C(=C)C InChI=1S/C23H20O7/c1-11(2)15-8-13-16(29-15)9-18-20(21(13)25-3)22(26-4)19(23(24)30-18)12-5-6-14-17(7-12)28-10-27-14/h5-7,9,15H,1,8,10H2,2-4H3 6-(1,3-benzodioxol-5-yl)-4,5-dimethoxy-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one 408.12 44260105 BXGC0027243 n.a C21H32O8 PMGQCIZHFNQTAO-LWJKYDNQSA-N OC[C@H]1O[C@@H](OC/C=C(/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+/t15-,16-,17+,18-,19-,21-/m1/s1 412.21 124708130 BXGC0027244 Yuanhuadine C32H42O10 NHELFTYSELEEFD-QBGXCNOSSA-N CCCCC/C=C/C=C[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)C3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13?/t19-,21-,22?,24-,25+,26-,27-,28+, 586.28 50987887 BXGC0027245 n.a C47H74O20 BNHARCFEGDBUBX-AIBORDMBSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@H]([C@]5(C)C(=O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C47H74O20/c1-19(2)20-9-14-47(16-15-44(4)21(27(20)47)7-8-24-43(3)12-11-26(49)46(6,41(59)60)25(43)10-13-45(24,44)5)42(61)67-39-33(55)29(51)28(50)23(64-39)18-62-38-35(57)31(53)36(22(17-48)63-38)65-40-34(56)30(52)32(54)37(58)66-40/h20-40,48-58H,1,7-1 958.48 BXGC0027246 Phytol C20H40O BOTWFXYSPFMFNR-UHFFFAOYSA-N OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3 3,7,11,15-tetramethylhexadec-2-en-1-ol 296.31 145386 BXGC0027247 Vitamin K C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N CC(CCCC(CCCC(C)C)C)CCCC(=CCC1=C(C)C(=O)c2c(C1=O)cccc2)C InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione 450.35 4812 BXGC0027248 n.a C31H50O4 OTDUGESKRJHFHR-VFGSRWGOSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H](C1(C)C)O)O)(C)C InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21-,22-,23+,24-,28-,29+,30+,31-/m0/s1 486.37 BXGC0027249 Deoxyvasicinone C11H10N2O VARHXCYGZKSOOO-UHFFFAOYSA-N O=c1c2ccccc2nc2n1CCC2 InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2 2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one 186.08 68261 50244216 CHEMBL456881 BXGC0027250 N,N-Dimethylmethanesulfonamide C3H9NO2S WCFDSGHAIGTEKL-UHFFFAOYSA-N CN(S(=O)(=O)C)C InChI=1S/C3H9NO2S/c1-4(2)7(3,5)6/h1-3H3 N,N-dimethylmethanesulfonamide 123.04 70191 BXGC0027251 5,7,10-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one C23H22O6 KHYADOQANYCBIQ-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)ccc(c1c2=O)O)O)C InChI=1S/C23H22O6/c1-11(2)5-6-13-20-12(9-10-23(3,4)29-20)18(26)17-19(27)16-14(24)7-8-15(25)22(16)28-21(13)17/h5,7-10,24-26H,6H2,1-4H3 5,7,10-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 394.14 86276121 BXGC0027252 Rubiarbonol D C32H52O5 VSDLHCOKEDUYJK-XNYSYNOYSA-N CC(=O)O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)C[C@@H]([C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2[C@H](O)C[C@H]1C(C)C)C)C)O)C InChI=1S/C32H52O5/c1-17(2)20-14-22(35)26-29(20,6)12-13-31(8)25-19(10-11-32(26,31)9)30(7)16-23(36)27(37-18(3)33)28(4,5)24(30)15-21(25)34/h10,17,20-27,34-36H,11-16H2,1-9H3/t20-,21-,22+,23+,24-,25-,26-,27-,29-,30+,31-,32+/m0/s1 [(1R,3S,3aS,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bS)-1,6,10-trihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate 516.38 21672546 BXGC0027253 n.a C16H22Cl5N3O2S HRTWOYRCWPBHAL-GARJFASQSA-N ClC([C@H](CC(=O)N([C@@H](C(=NCc1nccs1)O)C[C@@H](C(Cl)(Cl)Cl)C)C)C)Cl InChI=1S/C16H22Cl5N3O2S/c1-9(14(17)18)6-13(25)24(3)11(7-10(2)16(19,20)21)15(26)23-8-12-22-4-5-27-12/h4-5,9-11,14H,6-8H2,1-3H3,(H,23,26)/t9-,10-,11+/m0/s1 (2R,4S)-5,5,5-trichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide 494.99 21601925 BXGC0027254 Agallochin F C20H30O3 IZKLRFJACWWWBZ-WLRKVJHYSA-N O[C@@H]1C[C@@]23CC(=C)[C@@H](C2)CC[C@H]3[C@@]23[C@H]1C(C)(C)[C@@](CC2)(OC3)O InChI=1S/C20H30O3/c1-12-8-18-9-13(12)4-5-15(18)19-6-7-20(22,23-11-19)17(2,3)16(19)14(21)10-18/h13-16,21-22H,1,4-11H2,2-3H3/t13-,14-,15-,16-,18-,19-,20-/m1/s1 318.22 636872 BXGC0027255 3,4,5-triacetoxybenzoic acid C13H12O8 BJCGLAAQSUGMKB-UHFFFAOYSA-N CC(=O)Oc1c(OC(=O)C)cc(cc1OC(=O)C)C(=O)O InChI=1S/C13H12O8/c1-6(14)19-10-4-9(13(17)18)5-11(20-7(2)15)12(10)21-8(3)16/h4-5H,1-3H3,(H,17,18) 3,4,5-triacetyloxybenzoic acid 296.05 95088 CHEMBL505054 BXGC0027256 EUPHOSALICIN C42H48N2O15 VCNSIDRPGQLVOC-XQFXQYKMSA-N CC(=O)O[C@@H]1C[C@@H](OC(=O)c2cccnc2)[C@@](C)(C/C=C/[C@H](C(=O)[C@@]2([C@@H]([C@H](C1=C)OC(=O)C)[C@@H](OC(=O)C)[C@](C2)(C)OC(=O)c1cccnc1)OC(=O)C)C)OC(=O)C InChI=1S/C42H48N2O15/c1-23-13-10-16-40(8,57-28(6)48)33(56-38(51)30-14-11-17-43-20-30)19-32(53-25(3)45)24(2)35(54-26(4)46)34-37(55-27(5)47)41(9,22-42(34,36(23)50)58-29(7)49)59-39(52)31-15-12-18-44-21-31/h10-15,17-18,20-21,23,32-35,37H,2,16,19,22H2,1,3-9H3/ [(1S,2R,4R,6R,7R,9E,11R,13R,15R,16R)-2,4,7,13,16-pentaacetyloxy-7,11,15-trimethyl-3-methylidene-12-oxo-15-(pyridine-3-carbonyloxy)-6-bicyclo[11.3.0]hexadec-9-enyl] pyridine-3-carboxylate 820.31 10259855 CHEMBL1812481 BXGC0027257 Methyl butyl phthalate C13H16O4 XXFSYINDUHLBIL-UHFFFAOYSA-N CCCCOC(=O)c1ccccc1C(=O)OC InChI=1S/C13H16O4/c1-3-4-9-17-13(15)11-8-6-5-7-10(11)12(14)16-2/h5-8H,3-4,9H2,1-2H3 2-O-butyl 1-O-methyl benzene-1,2-dicarboxylate 236.1 36655 BXGC0027258 Dihydro-alpha-ionone C13H22O JHJCHCSUEGPIGE-UHFFFAOYSA-N CC(=O)CCC1C(=CCCC1(C)C)C InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3 4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one 194.17 35821 BXGC0027259 Tryptanthrin C15H8N2O2 VQQVWGVXDIPORV-UHFFFAOYSA-N O=C1c2nc3ccccc3c(=O)n2c2c1cccc2 InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H indolo[2,1-b]quinazoline-6,12-dione 248.06 73549 50240612 CHEMBL306946 BXGC0027260 n.a C10H10N2O3 JLVQWVLVZHOQGB-JTQLQIEISA-N OC(=N)C[C@@]1(O)C(=Nc2c1cccc2)O InChI=1S/C10H10N2O3/c11-8(13)5-10(15)6-3-1-2-4-7(6)12-9(10)14/h1-4,15H,5H2,(H2,11,13)(H,12,14)/t10-/m0/s1 2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetamide 206.07 60156061 CHEMBL2063289 BXGC0027261 Jezonocinol A C29H24O10 BCIBEYSHPVFKBY-KCPWBINCSA-N Oc1cc(O)cc(c1)[C@@H]1c2c(O[C@H]1c1ccc(c(c1)O)O)cc(c1c2O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O)O InChI=1S/C29H24O10/c30-15-5-14(6-16(31)9-15)25-26-24(38-28(25)13-2-4-19(33)22(36)8-13)11-20(34)17-10-23(37)27(39-29(17)26)12-1-3-18(32)21(35)7-12/h1-9,11,23,25,27-28,30-37H,10H2/t23-,25+,27+,28-/m0/s1 (2R,3S,8R,9R)-2,8-bis(3,4-dihydroxyphenyl)-9-(3,5-dihydroxyphenyl)-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromene-3,5-diol 532.14 23634533 CHEMBL403352 BXGC0027262 8-(2-O-Galloyl-beta-D-glucopyranosyl)-5,7-dihydroxy-2-isopropylchromone C25H26O13 JKEOJCMGMCPEDZ-NXXNEFFFSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc(c2c1oc(cc2=O)C(C)C)O InChI=1S/C25H26O13/c1-8(2)15-6-12(29)17-10(27)5-11(28)18(22(17)36-15)23-24(21(34)20(33)16(7-26)37-23)38-25(35)9-3-13(30)19(32)14(31)4-9/h3-6,8,16,20-21,23-24,26-28,30-34H,7H2,1-2H3/t16-,20-,21+,23+,24-/m1/s1 [(2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-8-yl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 534.14 5317462 CHEMBL517770 BXGC0027263 Hamaudol acetate C17H18O6 ZHMBJOBSCRAOAO-AWEZNQCLSA-N CC(=O)O[C@H]1Cc2c(OC1(C)C)cc1c(c2O)c(=O)cc(o1)C InChI=1S/C17H18O6/c1-8-5-11(19)15-13(21-8)7-12-10(16(15)20)6-14(22-9(2)18)17(3,4)23-12/h5,7,14,20H,6H2,1-4H3/t14-/m0/s1 [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate 318.11 5315865 BXGC0027264 5-Methoxypodophyllotoxin C23H24O9 PDQAOYGENRRPQO-UXDKQJBESA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2OC)O InChI=1S/C23H24O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,12,16-17,19,24H,8-9H2,1-4H3/t12-,16+,17-,19+/m0/s1 (5R,5aR,8aR,9R)-5-hydroxy-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 444.14 3035544 CHEMBL292945 BXGC0027265 alpha thujene C10H16 KQAZVFVOEIRWHN-YHMJZVADSA-N CC1=CCC2([C@@H]1C2)C(C)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10?/m1/s1 (5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene 136.13 6451618 BXGC0027266 n.a C32H44O15 GMIZENYCCYNLMU-XDWIEERESA-N OCCCOC(=O)CCc1cc(OC)c(c(c1)c1cc(CCC(=O)OCCCO)cc(c1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H44O15/c1-42-22-15-18(5-7-25(36)44-11-3-9-33)13-20(27(22)38)21-14-19(6-8-26(37)45-12-4-10-34)16-23(43-2)31(21)47-32-30(41)29(40)28(39)24(17-35)46-32/h13-16,24,28-30,32-35,38-41H,3-12,17H2,1-2H3/t24-,28-,29+,30-,32+/m1/s1 668.27 BXGC0027267 Scutellarin C21H18O12 DJSISFGPUUYILV-YRIDSSQKSA-N OC(=O)[C@@H]1O[C@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m1/s1 (2R,3R,4R,5S,6R)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 462.08 59991342 BXGC0027268 (2S)-3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol C18H25NO2 XHXUPHMRPMPQGJ-KRWDZBQOSA-N CC(=CCc1ccc2c(c1)[nH]cc2C[C@@H](C(O)(C)C)O)C InChI=1S/C18H25NO2/c1-12(2)5-6-13-7-8-15-14(11-19-16(15)9-13)10-17(20)18(3,4)21/h5,7-9,11,17,19-21H,6,10H2,1-4H3/t17-/m0/s1 (2S)-3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol 287.19 9994238 BXGC0027269 n.a C26H32O12 BCIBSYKCKPSDSW-GEYDFHQRSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2[C@H](O)O[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O12/c1-33-16-7-11(3-5-14(16)28)23-13-10-35-24(19(13)25(32)38-23)12-4-6-15(17(8-12)34-2)36-26-22(31)21(30)20(29)18(9-27)37-26/h3-8,13,18-32H,9-10H2,1-2H3/t13-,18+,19-,20+,21-,22+,23+,24+,25+,26+/m0/s1 536.19 BXGC0027270 Icariin C33H40O15 TZJALUIVHRYQQB-XGYHSCOOSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(OC3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+ 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 676.24 45358132 BXGC0027271 n.a C15H18O4 FYUKKVDWTSHXKN-VIFPVBQESA-N OCc1c(ccc2c1OC(=C(C)C)C2=O)C[C@@H](O)C InChI=1S/C15H18O4/c1-8(2)14-13(18)11-5-4-10(6-9(3)17)12(7-16)15(11)19-14/h4-5,9,16-17H,6-7H2,1-3H3/t9-/m0/s1 262.12 BXGC0027272 Withalongolide J C34H52O11 JDYYLQIQTRWVFW-ILJUDCBVSA-N OC[C@H]1O[C@@H](OCC2=C(C)C(=O)O[C@H](C2)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC=C3[C@]2(CO)[C@@H](O)C[C@@H](C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H52O11/c1-16-18(14-43-32-30(41)29(40)28(39)26(13-35)45-32)10-25(44-31(16)42)17(2)22-6-7-23-21-5-4-19-11-20(37)12-27(38)34(19,15-36)24(21)8-9-33(22,23)3/h4,17,20-30,32,35-41H,5-15H2,1-3H3/t17-,20+,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+ 636.35 56926206 CHEMBL1934462 BXGC0027273 (+)-Miliusane Vi C21H30O6 YGWPHAWAXUILGD-QZOSWBQSSA-N CO[C@@H]1CC(=O)[C@]2(C[C@@H]1OC(=O)C)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)\C InChI=1S/C21H30O6/c1-13(2)7-6-8-14(3)9-19-21(12-20(24)27-19)11-17(26-15(4)22)16(25-5)10-18(21)23/h7,9,16-17,19H,6,8,10-12H2,1-5H3/b14-9+/t16-,17+,19-,21+/m1/s1 [(1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate 378.2 11559903 CHEMBL201741 BXGC0027274 (4S)-8-(beta-D-Glucopyranosyloxy)-p-mentha-1-ene-7-ol C16H28O7 JLDWWSSQBYGULG-LACSLYJWSA-N OCC1=CC[C@H](CC1)C(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C)C InChI=1S/C16H28O7/c1-16(2,10-5-3-9(7-17)4-6-10)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,10-15,17-21H,4-8H2,1-2H3/t10-,11-,12-,13+,14-,15+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1S)-4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol 332.18 10592670 BXGC0027275 8-heptadecene C17H34 BIQKRILZMDQPHI-BMRADRMJSA-N CCCCCCCC/C=C/CCCCCCC InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h15,17H,3-14,16H2,1-2H3/b17-15+ (E)-heptadec-8-ene 238.27 5364555 BXGC0027276 7alpha-Hydroxy-D:A-friedooleanane-1,3-dione C30H48O3 GHYIARLQCDYHKZ-UQOJQWJISA-N O[C@@H]1C[C@]2(C)[C@@H](C)C(=O)CC(=O)[C@H]2[C@]2([C@H]1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC(CC3)(C)C)C)C InChI=1S/C30H48O3/c1-18-19(31)15-20(32)23-27(5)12-14-29(7)22-17-25(2,3)9-10-26(22,4)11-13-30(29,8)24(27)21(33)16-28(18,23)6/h18,21-24,33H,9-17H2,1-8H3/t18-,21+,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1 (4R,4aR,6R,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-6-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-1,3-dione 456.36 101286914 BXGC0027277 6-Methoxycyclohexane-1,2,3,4,5-Pentol C7H14O6 DSCFFEYYQKSRSV-UHFFFAOYSA-N COC1C(O)C(O)C(C(C1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3 6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 230881 CHEMBL171890 BXGC0027278 Gypenoside XV C52H88O21 ZVWPGRDRBHPVSQ-INXOKTBLSA-N OC[C@H]1O[C@@H](OC(C2CCC3(C2C(O)CC2C3(C)CCC3C2(C)CCC(C3(C)C)O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H88O21/c1-23(2)10-9-14-52(8,73-47-43(39(62)36(59)28(19-53)69-47)72-45-41(64)35(58)27(56)21-67-45)24-11-16-51(7)33(24)25(54)18-31-49(5)15-13-32(48(3,4)30(49)12-17-50(31,51)6)71-46-42(65)38(61)37(60)29(70-46)22-68-44-40(63)34(57)26(55)20-66-44/h (2R,3R,4S,5S,6R)-2-[[17-[2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]p 1048.58 11968565 BXGC0027279 p-Methoxyhydrocinnamic acid C10H12O3 FIUFLISGGHNPSM-QYKNYGDISA-N C([2H])(c1ccc(cc1)OC)CC(=O)O InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)/i4D 3-deuterio-3-(4-methoxyphenyl)propanoic acid 180.08 10702544 BXGC0027280 (3S,6R,10R,13E,16S)-10-[(4-Methoxyphenyl)Methyl]-6-Methyl-3-(2-Methylpropyl)-16-[(1S)-1-[(2R,3R)-3-Phenyloxiran-2-Yl]Ethyl]-1,4-Dioxa-8,11-Diazacyclohexadec-13-Ene-2,5,9,12-Tetrone C35H44N2O8 YFGZFQNBPSCWPN-FOLMERSESA-N COc1ccc(cc1)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C InChI=1S/C35H44N2O8/c1-21(2)18-29-35(41)43-28(23(4)31-32(45-31)25-10-7-6-8-11-25)12-9-13-30(38)37-27(19-24-14-16-26(42-5)17-15-24)33(39)36-20-22(3)34(40)44-29/h6-11,13-17,21-23,27-29,31-32H,12,18-20H2,1-5H3,(H,36,39)(H,37,38)/b13-9+/t22-,23+,27-,28+,29+,3 (3S,6R,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 620.31 5468424 CHEMBL1975251 BXGC0027281 isocitric acid C6H8O7 ODBLHEXUDAPZAU-FBYQHPRSSA-N O[13C](=O)[13CH2][C@@H]([C@H]([13C](=O)O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1/i1+1,3+1,6+1 (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid 192.03 10375400 BXGC0027282 Celerioside C C21H36O8 BYHLWAMJPOIZOR-MASJPSMLSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)C(=C)CC[C@@H]3O)CO)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-11-4-5-15(24)21(10-23)7-6-12(8-13(11)21)20(2,3)29-19-18(27)17(26)16(25)14(9-22)28-19/h12-19,22-27H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16-,17+,18-,19+,21+/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5S,8aS)-5-hydroxy-4a-(hydroxymethyl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 416.24 101265702 BXGC0027283 (17R)-12beta-Hydroxy-16beta,17-epoxypregna-4,6-diene-3,20-dione C21H26O4 UEKBPJOUDFFTMZ-BFOQGOHBSA-N O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1C[C@H]1[C@@]2(O1)C(=O)C)C)C InChI=1S/C21H26O4/c1-11(22)21-18(25-21)10-16-14-5-4-12-8-13(23)6-7-19(12,2)15(14)9-17(24)20(16,21)3/h4-5,8,14-18,24H,6-7,9-10H2,1-3H3/t14-,15+,16+,17-,18+,19+,20-,21+/m1/s1 342.18 16104853 CHEMBL219399 BXGC0027284 BUTYRAXANTHONE B C28H30O6 RSIYYKNXUHFPPG-UHFFFAOYSA-N CC(=CCc1c(O)c(O)c(c2c1oc1cc3OC(C)(C)C=Cc3c(c1c2=O)O)CC=C(C)C)C InChI=1S/C28H30O6/c1-14(2)7-9-17-21-26(32)22-20(13-19-16(23(22)29)11-12-28(5,6)34-19)33-27(21)18(10-8-15(3)4)25(31)24(17)30/h7-8,11-13,29-31H,9-10H2,1-6H3 5,8,9-trihydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 462.2 25073518 CHEMBL563210 BXGC0027285 5,7,3',4'-Tetrahydroxy-3,6,5'-trimethoxyflavone C18H16O9 SPLCCLBYRBKYMR-UHFFFAOYSA-N COc1cc(cc(c1O)O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C18H16O9/c1-24-11-5-7(4-8(19)13(11)21)16-18(26-3)15(23)12-10(27-16)6-9(20)17(25-2)14(12)22/h4-6,19-22H,1-3H3 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one 376.08 44258041 BXGC0027286 ARDISIANOSIDE I C53H86O23 QUPKOBZUSQZXJV-KORAFSQNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(CO)CC2)C(=O)O3)O)C)C)[C@@H]([C@H InChI=1S/C53H86O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57) 1090.56 16109777 CHEMBL412631 BXGC0027287 1,6-OCTADIENE C8H14 RJUCIROUEDJQIB-GQCTYLIASA-N C=CCCC/C=C/C InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4,6H,1,5,7-8H2,2H3/b6-4+ (6E)-octa-1,6-diene 110.11 5362817 BXGC0027288 Schisandrin A C24H32O6 JEJFTTRHGBKKEI-OKILXGFUSA-N COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+ 416.22 155256 CHEMBL253908 BXGC0027289 n.a C23H22O9 XVIAGVPVBYPUQJ-UGKGYDQZSA-N COc1cc2Oc3c(COc2cc1OC)oc1c(c3=O)ccc2c1[C@H](O)[C@@H](C(O2)(C)C)O InChI=1S/C23H22O9/c1-23(2)22(26)19(25)17-11(32-23)6-5-10-18(24)21-16(31-20(10)17)9-29-14-7-12(27-3)13(28-4)8-15(14)30-21/h5-8,19,22,25-26H,9H2,1-4H3/t19-,22-/m0/s1 442.13 BXGC0027290 n.a C58H98O26 KVMXBSSOCCPAOR-KHMVMXOBSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@H]3OC[C@@H]([C@@H]([C@H]3O)O)O[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(81-52)22-76-49-45(72)40(67)31(23-77-49)80-50-44(71)36(63)27(62)21-75-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(43(70)38(65)29(20-60)79-53)83-5 1210.63 BXGC0027291 .gamma.-Vetivenene C15H22 WHNNPKNATREGBK-UHFFFAOYSA-N CC(=C)C1=CC2(C(=CC1)CCCC2C)C InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9-10,12H,1,5-8H2,2-4H3 1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6-tetrahydro-1H-naphthalene 202.17 71436685 BXGC0027292 13-HYDROXYBERBERINE C20H17NO5.ClH SAFQLLBOPKXYLB-UHFFFAOYSA-N COc1c(OC)ccc2c1cn1CCc3c(c1c2=O)cc1c(c3)OCO1.Cl InChI=1S/C20H17NO5.ClH/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22;/h3-4,7-9H,5-6,10H2,1-2H3;1H 351.11 24827073 CHEMBL2270082 BXGC0027293 6-Methoxygossypol C31H32O8 QSEHQWFPCMNMPH-UHFFFAOYSA-N O=Cc1c(O)c(OC)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C InChI=1S/C31H32O8/c1-12(2)20-16-8-14(5)22(28(36)24(16)18(10-32)26(34)30(20)38)23-15(6)9-17-21(13(3)4)31(39-7)27(35)19(11-33)25(17)29(23)37/h8-13,34-38H,1-7H3 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde 532.21 3085061 BXGC0027294 2,3,6,7-tetrahydroxyxanthone C13H8O6 FBMMWMPAZUAGMX-UHFFFAOYSA-N Oc1cc2c(cc1O)oc1c(c2=O)cc(c(c1)O)O InChI=1S/C13H8O6/c14-7-1-5-11(3-9(7)16)19-12-4-10(17)8(15)2-6(12)13(5)18/h1-4,14-17H 260.03 10355231 50292545 CHEMBL12700 BXGC0027295 Taccabulin A C19H22O6 GCROVFAGFAHOEX-UHFFFAOYSA-N COc1cc(OC)c(c(c1)OC)CCC(=O)c1ccc(c(c1)O)OC InChI=1S/C19H22O6/c1-22-13-10-18(24-3)14(19(11-13)25-4)6-7-15(20)12-5-8-17(23-2)16(21)9-12/h5,8-11,21H,6-7H2,1-4H3 1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one 346.14 72702319 CHEMBL3092474 BXGC0027296 Lycernuic acid A C30H48O4 RGIWJHUJDHZDIN-PMVHANJISA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)C(=O)O)O)C InChI=1S/C30H48O4/c1-26(2)20-9-7-18-17-27(3)14-11-22-29(5,16-13-24(32)30(22,6)25(33)34)21(27)10-8-19(18)28(20,4)15-12-23(26)31/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1 472.36 636674 CHEMBL452254 BXGC0027297 porsapogenin 5 C53H84O22 DYJFZMKQOTZRIY-UXVYOMMZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@]24[C@H]3CC(C)(C)[C@H](C2)OC4=O)O)C)C)[C@@H]([C@H]([C@@ InChI=1S/C53H84O22/c1-21-32(57)37(62)41(74-43-39(64)33(58)24(55)19-67-43)45(69-21)68-20-26-35(60)38(63)42(75-44-40(65)36(61)34(59)25(18-54)70-44)46(71-26)72-30-12-13-50(6)27(49(30,4)5)11-14-51(7)28(50)10-9-22-23-15-48(2,3)31-17-53(23,47(66)73-31)29(56)16- 1072.55 44566620 CHEMBL525986 BXGC0027298 2-(4-Hydroxyphenyl)-5,7-dihydroxy-6-[2-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]-4H-1-benzopyran-4-one C26H28O14 ACRIYYKEWCXQOS-XLUFPDOKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C26H28O14/c27-7-16-20(33)22(35)25(40-26-23(36)19(32)13(31)8-37-26)24(39-16)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/t13-,16-,19+,20-,22+,23-,24+,25-,26+/m1/s1 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 564.15 101390322 BXGC0027299 n.a C21H34O9 FALKIRIZGCTQBY-JVSOBWDZSA-N OC[C@@H]1CC[C@H]([C@]2([C@@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O[C@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h9-18,20,22-26H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14-,15+,16+,17+,18-,20+,21-/m0/s1 430.22 BXGC0027300 3-Oxoazukisapogenol C30H46O4 MUKTZSMPWIQTSE-ACVOBBCPSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](CC1)(C)C(=O)O)C)C)C InChI=1S/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,25+,26+,27-,28+,29+,30+/m0/s1 (2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bR)-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 470.34 44253990 BXGC0027301 Picrasinoside H C30H44O13 NLABKWWGROHMBZ-PQOWMCNOSA-N OC[C@H]1O[C@@H](OC2O[C@@H]3CC4C(C)C=C(C(=O)[C@@]4(C4[C@@]3([C@@H](C2)[C@](C)(OC(=O)C)[C@H]2C4OCO2)C)C)OC)C([C@H](C1O)O)O InChI=1S/C30H44O13/c1-12-7-15(37-6)25(36)28(3)14(12)8-18-29(4)17(30(5,43-13(2)32)26-23(24(28)29)38-11-39-26)9-19(41-18)42-27-22(35)21(34)20(33)16(10-31)40-27/h7,12,14,16-24,26-27,31,33-35H,8-11H2,1-6H3/t12?,14?,16-,17-,18-,19?,20?,21+,22?,23?,24?,26-,27+, 612.28 5320579 BXGC0027302 14-(R)-2-Hydroxyl-3,9,10-Trimethoxytetrahyrdooxyprotoberberine C20H23NO4 KDFKJOFJHSVROC-MRXNPFEDSA-N COc1cc2CCN3[C@@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 (13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol 341.16 71261649 50429058 CHEMBL2334892 BXGC0027303 retrorsine C18H25NO6 BCJMNZRQJAVDLD-XRVQXMHSSA-N C/C=C\1/C[C@@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15?,18+/m1/s1 351.17 12311394 BXGC0027304 Telephiose A C36H44O20 DHHYXQWKYIOFAB-FQAJZHTNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)OC(=O)c2ccccc2)COC(=O)C)O[C@]2(COC(=O)C)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H44O20/c1-17(39)48-15-23-29(52-32(46)19-9-5-3-6-10-19)28(45)30(53-34-27(44)26(43)24(41)21(13-37)50-34)35(51-23)56-36(16-49-18(2)40)31(25(42)22(14-38)55-36)54-33(47)20-11-7-4-8-12-20/h3-12,21-31,34-35,37-38,41-45H,13-16H2,1-2H3/t21-,22-,23-,24- [(2R,3S,4S,5R,6R)-2-(acetyloxymethyl)-6-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate 796.24 16720662 BXGC0027305 Astragaloside I C45H72O16 KXHCYYSIAXMSPA-IWDHDKPASA-N OC[C@H]1O[C@@H](OC2CC3C4(C)CC(C(C4(C)CCC43C3(C2C(C)(C)C(CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O)C4)C2(C)CCC(O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23?,2 868.48 11968893 BXGC0027306 KHONKLONGINOL A C26H28O6 ACXXSEDDPWHZAU-XZOQPEGZSA-N COc1ccc(cc1)[C@H]1Oc2c(C(=O)[C@@H]1O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C InChI=1S/C26H28O6/c1-14(2)6-11-18-24-17(12-13-26(3,4)32-24)20(27)19-21(28)22(29)23(31-25(18)19)15-7-9-16(30-5)10-8-15/h6-10,12-13,22-23,27,29H,11H2,1-5H3/t22-,23+/m0/s1 (7R,8R)-5,7-dihydroxy-8-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 436.19 44179863 CHEMBL561919 BXGC0027307 (Z)-11-Tetradecenyl acetate C16H30O2 YJINQJFQLQIYHX-PLNGDYQASA-N CC/C=C\CCCCCCCCCCOC(=O)C InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3/b5-4- [(Z)-tetradec-11-enyl] acetate 254.22 5367692 CHEMBL3181839 BXGC0027308 n.a C20H40O KEVYVLWNCKMXJX-AQNXPRMDSA-N C=C[C@@](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3/t18-,19-,20+/m1/s1 (3R,7R,11R)-3,7,11,15-tetramethylhexadec-1-en-3-ol 296.31 42433479 BXGC0027309 Bastadin 13 C34H28Br4N4O8 XNGIESBQQZJDTL-RIVOPQIESA-N O/N=C/1\Cc2cc(Br)c(c(c2)Oc2c(Br)cc(cc2Br)C/C(=N\O)/C(=NCCc2ccc(Oc3cc(CCN=C1O)ccc3O)c(Br)c2)O)O InChI=1S/C34H28Br4N4O8/c35-21-9-17-2-4-28(21)49-29-15-18(1-3-27(29)43)6-8-40-34(46)26(42-48)14-20-10-22(36)31(44)30(16-20)50-32-23(37)11-19(12-24(32)38)13-25(41-47)33(45)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,45)(H,40,46)/b41-25+,42-26+ 935.86 23426999 CHEMBL445712 BXGC0027310 Ardisinone E C23H30O5 KRAWWRGYJVWEDK-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)C(=O)CCCCCCCCCCc1ccccc1O InChI=1S/C23H30O5/c24-18-15-21(27)23(22(28)16-18)20(26)14-8-6-4-2-1-3-5-7-11-17-12-9-10-13-19(17)25/h9-10,12-13,15-16,24-25,27-28H,1-8,11,14H2 11-(2-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)undecan-1-one 386.21 11234557 BXGC0027311 GRANDILOBATIN E C20H32O2 GHADJBJUJGZEFC-SFUXFWDLSA-N C[C@H]1CC/C(=C\C=C(/C)\CCC/C(=C\C(=O)C1)/C)/C(O)(C)C InChI=1S/C20H32O2/c1-15-7-6-8-16(2)13-19(21)14-17(3)10-12-18(11-9-15)20(4,5)22/h9,11,13,17,22H,6-8,10,12,14H2,1-5H3/b15-9+,16-13-,18-11+/t17-/m0/s1 (2Z,7E,9E,13S)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-2,7,9-trien-1-one 304.24 44585761 CHEMBL483895 BXGC0027312 Norarmepavine C18H21NO3 NKBBUUNAVOMVER-INIZCTEOSA-N COc1cc2[C@@H](NCCc2cc1OC)Cc1ccc(cc1)O InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3/t16-/m0/s1 4-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol 299.15 6999736 50292465 CHEMBL453038 BXGC0027313 Spathulenol C15H24O FRMCCTDTYSRUBE-FTQJZPFOSA-N C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@@]3(C)O)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15-/m1/s1 (1aR,4aS,7R,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 220.18 178323 BXGC0027314 hinesol C15H26O ICWHTQRTTHCUHW-UHFFFAOYSA-N CC1CCC=C(C21CCC(C2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3 2-(6,10-dimethylspiro[4.5]dec-9-en-3-yl)propan-2-ol 222.2 289964 BXGC0027315 Gypenoside GC1 C42H70O14 DZHYECDDAAWKHM-VHFHZVDJSA-N C[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC(=O)C(=C)C InChI=1S/C42H70O14/c1-19(2)22(43)11-15-42(9,56-37-34(51)32(49)30(47)25(55-37)18-53-36-33(50)31(48)29(46)20(3)54-36)21-10-13-41(8)28(21)23(44)16-27-39(6)17-24(45)35(52)38(4,5)26(39)12-14-40(27,41)7/h20-21,23-37,44-52H,1,10-18H2,2-9H3/t20-,21-,23+,24+,25+,2 798.48 101805555 CHEMBL3581712 BXGC0027316 vertilecanin A C13H11NO3 BMTGCDDXYNEVRV-GFCCVEGCSA-N O[C@H](c1ccccc1)c1ccc(nc1)C(=O)O InChI=1S/C13H11NO3/c15-12(9-4-2-1-3-5-9)10-6-7-11(13(16)17)14-8-10/h1-8,12,15H,(H,16,17)/t12-/m1/s1 5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carboxylic acid 229.07 10263201 CHEMBL459095 BXGC0027317 n.a C21H28O10 RYPKRVFTSZNSTR-ZXHYACACSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C(=C(O)C(=O)O[C@H]3c3ccco3)[C@@H]2C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O10/c1-9-10(29-20-17(26)16(25)14(23)12(8-22)30-20)5-6-21(2)13(9)15(24)19(27)31-18(21)11-4-3-7-28-11/h3-4,7,9-10,12,14,16-18,20,22-26H,5-6,8H2,1-2H3/t9-,10+,12-,14-,16+,17-,18+,20-,21-/m1/s1 440.17 BXGC0027318 Serratenediol 3-methyl ether C31H52O2 HADVFQOSVABMHT-HAIMYCBVSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C1)C)C InChI=1S/C31H52O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h9,21-26,32H,10-19H2,1-8H3/t21-,22-,23-,24-,25-,26-,29-,30+,31-/m0/s1 456.4 21672660 BXGC0027319 Proteacin C20H27NO12 RJPLGQRRNXUSQI-UUGBRMIUSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H27NO12/c21-5-10(31-20-18(29)16(27)14(25)12(7-23)33-20)8-1-3-9(4-2-8)30-19-17(28)15(26)13(24)11(6-22)32-19/h1-4,10-20,22-29H,6-7H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 (2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile 473.15 656521 BXGC0027320 N-Methyl Piperolactam A C17H13NO3 SXOOWJJLSWDXTQ-UHFFFAOYSA-N COc1cc2c(=O)n(c3c2c(c1O)c1ccccc1c3)C InChI=1S/C17H13NO3/c1-18-12-7-9-5-3-4-6-10(9)15-14(12)11(17(18)20)8-13(21-2)16(15)19/h3-8,19H,1-2H3 279.09 25264744 CHEMBL505869 BXGC0027321 Mukurozisaponin Y2 C58H94O26 ZEMPQRCIDIKAOC-VDFXADRXSA-N OC[C@H]1O[C@@H](OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2)C)(C)CCC2C4(C)CCC(C2(C)CO)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C58H94O26/c1-24-34(64)44(81-47-41(71)35(65)27(62)21-75-47)43(73)49(77-24)82-45-36(66)28(63)22-76-50(45)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-51-46(40(70)38(68)30(20-60)79-51)8 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-di 1206.6 11968783 BXGC0027322 Bicolosin C C26H30O5 KQOZBCGTGONGDN-UJVMDJEKSA-N COc1cc(O)c(c2c1[C@@H]1Oc3c([C@@H]1CO2)ccc(c3)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C26H30O5/c1-15(2)6-5-7-16(3)8-10-19-21(28)13-23(29-4)24-25(19)30-14-20-18-11-9-17(27)12-22(18)31-26(20)24/h6,8-9,11-13,20,26-28H,5,7,10,14H2,1-4H3/b16-8+/t20-,26+/m0/s1 (6aR,11aR)-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 422.21 56682289 50355212 CHEMBL1835717 BXGC0027323 Saikochromoside A C17H20O10 UIKLIOIWCUSJML-USACIQFYSA-N OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H20O10/c1-24-7-2-9(19)13-10(20)3-8(26-11(13)4-7)6-25-17-16(23)15(22)14(21)12(5-18)27-17/h2-4,12,14-19,21-23H,5-6H2,1H3/t12-,14-,15+,16-,17-/m1/s1 5-hydroxy-7-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]chromen-4-one 384.11 70697379 CHEMBL2087916 BXGC0027324 quercetin C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-M [O-]c1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-olate 301.03 46906036 BXGC0027325 n.a C15H24 UPGLJTCDRBIZKP-UXIGCNINSA-N CC1=C2[C@H]3[C@H](C3(C)C)CC[C@]2(CCC1)C InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,15-/m1/s1 204.19 BXGC0027326 2-Pyrazoline, 1-isopropyl-3,4-dimethyl- C8H16N2 FLFFDGXRTTZWSA-UHFFFAOYSA-N CC1=NN(CC1C)C(C)C InChI=1S/C8H16N2/c1-6(2)10-5-7(3)8(4)9-10/h6-7H,5H2,1-4H3 4,5-dimethyl-2-propan-2-yl-3,4-dihydropyrazole 140.13 580360 BXGC0027327 2-Epitormentic acid C30H48O5 OXVUXGFZHDKYLS-VCFAZYFWSA-N O[C@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1 488.35 490364 CHEMBL1270647 BXGC0027328 n.a C39H64O15 NSNUSRJUPCLYHS-HYBPNVACSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H64O15/c1-17(16-50-35-33(47)31(45)29(43)25(14-40)51-35)7-10-39(49)18(2)28-24(54-39)13-23-21-6-5-19-11-20(42)12-27(38(19,4)22(21)8-9-37(23,28)3)53-36-34(48)32(46)30(44)26(15-41)52-36/h5,17-18,20-36,40-49H,6-16H2,1-4H3/t17-,18-,20+,21+,22-,23-,2 772.42 21630156 BXGC0027329 Methylnkolbisine C19H23NO6 WVKRJHMXOXJMFW-UHFFFAOYSA-N COC(C(COc1cc2c(cc1OC)nc1c(c2OC)cco1)O)(C)C InChI=1S/C19H23NO6/c1-19(2,24-5)16(21)10-26-15-8-12-13(9-14(15)22-3)20-18-11(6-7-25-18)17(12)23-4/h6-9,16,21H,10H2,1-5H3 1-(4,7-dimethoxyfuro[2,3-b]quinolin-6-yl)oxy-3-methoxy-3-methylbutan-2-ol 361.15 11360412 BXGC0027330 pisatin C17H14O6 LZMRDTLRSDRUSU-DLBZAZTESA-N COc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m0/s1 314.08 107880 BXGC0027331 1,1'-bi-2-naphthol C20H14O2 PPTXVXKCQZKFBN-UHFFFAOYSA-N Oc1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2 InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H 1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol 286.1 11762 CHEMBL138718 BXGC0027332 5-(3',3'-Dimethylallyloxy)-6,7-Methylendioxycoumarin C15H14O5 LVDCFTVFEPEBSA-UHFFFAOYSA-N CC(=CCOc1c2OCOc2cc2c1ccc(=O)o2)C InChI=1S/C15H14O5/c1-9(2)5-6-17-14-10-3-4-13(16)20-11(10)7-12-15(14)19-8-18-12/h3-5,7H,6,8H2,1-2H3 9-(3-methylbut-2-enoxy)-[1,3]dioxolo[4,5-g]chromen-6-one 274.08 46226618 CHEMBL595800 BXGC0027333 Vitamin A C20H30O FPIPGXGPPPQFEQ-LYJDTWPQSA-N OC/C=C(/C=C/C=C(/C=C\C1=C(C)CCCC1(C)C)\C)\C InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11-,16-8+,17-13+ (2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol 286.23 11173703 BXGC0027334 n.a C33H40O20 PWFJILMZPHBSAY-CZPRTVHTSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](CO[C@H]2O[C@H](C)[C@@H]([C@@H]([C@@H]2O)O)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C33H40O20/c1-9-19(38)22(41)25(44)32(48-9)52-28-10(2)49-31(27(46)24(28)43)47-8-17-20(39)23(42)26(45)33(51-17)53-30-21(40)18-15(37)6-12(34)7-16(18)50-29(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-20,22-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-, 756.21 BXGC0027335 (3R)-2,7-Dioxo-3alpha,9-dimethyl-4alpha-(tigloyloxy)-2,3,3abeta,4,5,7,9abeta,9balpha-octahydroazuleno[4,5-b]furan-6-carboxylic acid C20H22O7 TZTNBBJNIUDTRA-CWXVXMPOSA-N C/C=C(/C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=CC2=O)C)C(=O)O)\C InChI=1S/C20H22O7/c1-5-8(2)19(24)26-13-7-11(18(22)23)16-12(21)6-9(3)14(16)17-15(13)10(4)20(25)27-17/h5-6,10,13-15,17H,7H2,1-4H3,(H,22,23)/b8-5+/t10-,13-,14+,15-,17-/m1/s1 (3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-carboxylic acid 374.14 53231520 BXGC0027336 (R)-4-Methyl-1-heptanol C8H18O LLUQZGDMUIMPTC-MRVPVSSYSA-N CCC[C@H](CCCO)C InChI=1S/C8H18O/c1-3-5-8(2)6-4-7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1 (4R)-4-methylheptan-1-ol 130.14 13800371 BXGC0027337 Transconitine B C35H49NO12 NGQFJGJYHKQJFM-OOHMBUEHSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H](C2)OC)O)OC(=O)C)[C@H]([C@@H]([C@H]1O)O)OC InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)26-25(45-6)23-27(36)35(26,30(46-7)24(38)28(32)39)20-13-33(41)21(44-5)14-34(23,48-17(2)37)22(20)29(33)47-31(40)18-9-11-19(43-4)12-10-18/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21+,22-,23+,24-,25+,26-,27-,28-,29- 675.33 101939155 BXGC0027338 Sarmentosumin D C50H42O9 ITTFKAGXWJOGGC-DXQCBLCSSA-N Oc1ccc(cc1Cc1c(O)c(Cc2cc(ccc2O)Cc2ccccc2O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)Cc1cc(ccc1O)Cc1ccccc1O InChI=1S/C50H42O9/c51-40-12-6-4-10-33(40)20-29-14-17-42(53)35(22-29)23-31-16-19-43(54)36(25-31)26-38-48(57)39(27-37-24-30(15-18-44(37)55)21-34-11-5-7-13-41(34)52)50-47(49(38)58)45(56)28-46(59-50)32-8-2-1-3-9-32/h1-19,22,24-25,46,51-55,57-58H,20-21,23,26-2 (2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-8-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-phenyl-2,3-dihydrochromen-4-one 786.28 56600677 CHEMBL1835965 BXGC0027339 (-)-1,10-Epoxy-guaia-11-ene C15H24O OQZCYVPJJHEMSP-ZQNQSHIBSA-N CC(=C)[C@@H]1CC[C@@]2([C@]3([C@@H](C1)[C@@H](C)CC3)O2)C InChI=1S/C15H24O/c1-10(2)12-6-7-14(4)15(16-14)8-5-11(3)13(15)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15-/m0/s1 220.18 11117572 BXGC0027340 Ningposide D C18H22O8 CGTSPIFRZLFPQQ-JPTGQVTKSA-N COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@H](O)O[C@H]([C@@H]([C@H]1OC(=O)C)O)C InChI=1S/C18H22O8/c1-10-15(21)16(25-11(2)19)17(18(22)24-10)26-14(20)9-6-12-4-7-13(23-3)8-5-12/h4-10,15-18,21-22H,1-3H3/b9-6+/t10-,15-,16+,17+,18+/m0/s1 [(2R,3R,4R,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate 366.13 11428560 BXGC0027341 n.a C29H26Br6N4O11 CFXBKEVRDPAWHM-STSTUSPDSA-N O[C@@H](COc1c(Br)cc(cc1Br)[C@H](CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=O)[C@@H]([C@@H]2O)Br)O)CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=O)[C@@H]([C@@H]2O)Br InChI=1S/C29H26Br6N4O11/c30-12-1-10(18(41)8-37-27(47)17-6-29(50-39-17)4-15(33)22(43)20(35)25(29)45)2-13(31)23(12)48-9-11(40)7-36-26(46)16-5-28(49-38-16)3-14(32)21(42)19(34)24(28)44/h1-4,11,18-20,24-25,40-41,44-45H,5-9H2,(H,36,46)(H,37,47)/t11-,18+,19+,20+ 1079.67 BXGC0027342 8-O-acetylharpagide C17H26O11 CAFTUQNGDROXEZ-UHFFFAOYSA-N OCC1OC(OC2OC=CC3(C2C(C)(OC(=O)C)CC3O)O)C(C(C1O)O)O InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3 [4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate 406.15 494583 BXGC0027343 tropine C8H15NO CYHOMWAPJJPNMW-UHFFFAOYSA-N OC1CC2CCC(C1)N2C InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3 8-methyl-8-azabicyclo[3.2.1]octan-3-ol 141.12 8424 CHEMBL113555 BXGC0027344 2,3-Dehydroferruginol C20H28O KNFQFMAXIWUYSL-AZUAARDMSA-N CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CC=CC3(C)C)C InChI=1S/C20H28O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h6,9,11-13,18,21H,7-8,10H2,1-5H3/t18-,20+/m0/s1 (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-3-ol 284.21 14038046 BXGC0027345 Claurailas A C15H13NO3 LEYWMXGGVZTHDM-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(cc1OC)C=O InChI=1S/C15H13NO3/c1-18-10-3-4-11-12-5-9(8-17)6-14(19-2)15(12)16-13(11)7-10/h3-8,16H,1-2H3 1,7-dimethoxy-9H-carbazole-3-carbaldehyde 255.09 51039825 CHEMBL1689795 BXGC0027346 n.a C36H60O9 QITFETZTNYARLF-QPLAMJNWSA-N CO[C@@H]1/C=C/C=C(\C)/C[C@H](C)[C@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@]1(OC)C[C@@H](O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)\OC)\C)C InChI=1S/C36H60O9/c1-20(2)33-25(7)28(37)19-36(43-12,45-33)27(9)32(39)26(8)34-29(41-10)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-30(42-11)35(40)44-34/h13-15,17-18,20,23-29,31-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,30-18-/t23-,24+,25-,26+,27-,28+, 636.42 BXGC0027347 4-(2-((1R,4As,8Ar)-3-Hydroxy-2-(Hydroxymethyl)-5,5,8A-Trimethyl-4-Oxo-1,4,4A,5,6,7,8,8A-Octahydronaphthalen-1-Yl)Vinyl)Furan-2(5H)-One C20H26O5 QLKNGDIYYHROCC-CYVWLNIOSA-N OCC1=C(O)C(=O)[C@@H]2[C@]([C@H]1/C=C/C1=CC(=O)OC1)(C)CCCC2(C)C InChI=1S/C20H26O5/c1-19(2)7-4-8-20(3)14(6-5-12-9-15(22)25-11-12)13(10-21)16(23)17(24)18(19)20/h5-6,9,14,18,21,23H,4,7-8,10-11H2,1-3H3/b6-5+/t14-,18-,20+/m0/s1 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 346.18 52943704 CHEMBL1288124 BXGC0027348 NSC148825 C19H21NO4 JLYWCHLTLCGOMW-HUUCEWRRSA-N COc1cc2c(cc1O)C[C@H]1N([C@@H]2Cc2c1cc(c(c2)OC)O)C InChI=1S/C19H21NO4/c1-20-14-4-10-6-16(21)19(24-3)9-13(10)15(20)5-11-7-18(23-2)17(22)8-12(11)14/h6-9,14-15,21-22H,4-5H2,1-3H3/t14-,15-/m1/s1 327.15 11869664 BXGC0027349 Lycoctonine C25H41NO7 YOTUXHIWBVZAJQ-VCDUNCIKSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+/m1/s1 467.29 11972492 CHEMBL517003 BXGC0027350 rotundene C15H24 XAAMMPKFMNZIIC-UHFFFAOYSA-N CC1CCC2C1CC1CCC2(C)C=C1C InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h9-10,12-14H,4-8H2,1-3H3 204.19 25203405 BXGC0027351 n.a C35H58O9 XDHNQDDQEHDUTM-QCKQALAUSA-N CO[C@@H]1/C=C/C=C(\C)/C[C@@H](C)[C@@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@]1(O)C[C@H](O)[C@H]([C@@H](O1)C(C)C)C)C)O)C)\OC)\C)C InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23-,24-,25-,26+,27+, 622.41 BXGC0027352 Berkazaphilone B C21H22O7 JCQWLKQBYHSHOG-NRKPLWJESA-N C/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)O)(C)OC(=O)c1c(C)cc(cc1O)O InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m0/s1 [(7R,8R,8aR)-8-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8,8a-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate 386.14 57379197 CHEMBL2024574 BXGC0027353 2',6'-Dihydroxypinobanksin C15H12O7 NBQYBZYBTNQEQG-LSDHHAIUSA-N Oc1cc2O[C@H](c3c(O)cccc3O)[C@H](C(=O)c2c(c1)O)O InChI=1S/C15H12O7/c16-6-4-9(19)12-10(5-6)22-15(14(21)13(12)20)11-7(17)2-1-3-8(11)18/h1-5,14-19,21H/t14-,15+/m0/s1 (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 157633 CHEMBL465772 BXGC0027354 Cajucarin B C20H26O4 YIQWACJXRWSNLU-XUMLPFHTSA-N COC(=O)[C@]1(CCc2cocc2)[C@H](C)CC[C@H]2[C@@H]1CC(=O)C=C2C InChI=1S/C20H26O4/c1-13-10-16(21)11-18-17(13)5-4-14(2)20(18,19(22)23-3)8-6-15-7-9-24-12-15/h7,9-10,12,14,17-18H,4-6,8,11H2,1-3H3/t14-,17-,18+,20-/m1/s1 methyl (1R,2R,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate 330.18 14588306 BXGC0027355 cyclooroidin C11H11Br2N5O TWKBAJGOPXDKMJ-LURJTMIESA-N O=C1NC[C@@H](n2c1cc(c2Br)Br)Cc1c[nH]c(=N)[nH]1 InChI=1S/C11H11Br2N5O/c12-7-2-8-10(19)15-4-6(18(8)9(7)13)1-5-3-16-11(14)17-5/h2-3,6H,1,4H2,(H,15,19)(H3,14,16,17)/t6-/m0/s1 (4S)-4-[(2-amino-1H-imidazol-5-yl)methyl]-6,7-dibromo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one 386.93 10739060 BXGC0027356 Cinnamyl cinnamate C18H16O2 NQBWNECTZUOWID-UHFFFAOYSA-N O=C(C=Cc1ccccc1)OCC=Cc1ccccc1 InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2 3-phenylprop-2-enyl 3-phenylprop-2-enoate 264.12 31224 CHEMBL3186867 BXGC0027357 beta-D-Apiose C5H10O5 ASNHGEVAWNWCRQ-VPENINKCSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1 (2R,3R,4R)-4-(hydroxymethyl)oxolane-2,3,4-triol 150.05 441474 BXGC0027358 n.a C25H39NO7 GLMFFCVWRKKBJB-RDGACRACSA-N CO[C@H]1C[C@@]23OCOC43[C@@H](O)C3C5([C@@]6(CC1C(C26)OC)O)C4N(CC)C[C@]3(C)CCC5OC InChI=1S/C25H39NO7/c1-6-26-11-21(2)8-7-15(30-4)24-18(21)19(27)25(20(24)26)23(32-12-33-25)10-14(29-3)13-9-22(24,28)17(23)16(13)31-5/h13-20,27-28H,6-12H2,1-5H3/t13?,14-,15?,16?,17?,18?,19-,20?,21-,22-,23+,24?,25?/m0/s1 465.27 5316506 BXGC0027359 Deslanoside C47H74O19 OBATZBGFDSVCJD-LALPQLPRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35- 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methylo 942.48 28620 DB01078 CHEMBL1614 BXGC0027360 3',8-Dihydroxy-4',5',6,7-Tetramethoxyflavone C19H18O8 ATPIHJKFWBNCAS-UHFFFAOYSA-N COc1cc(cc(c1OC)O)c1cc(=O)c2c(o1)c(O)c(c(c2)OC)OC InChI=1S/C19H18O8/c1-23-14-6-9(5-12(21)18(14)25-3)13-8-11(20)10-7-15(24-2)19(26-4)16(22)17(10)27-13/h5-8,21-22H,1-4H3 8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one 374.1 72204300 CHEMBL2409235 BXGC0027361 1,6-dihydroxy-4(14)-eudesmene C15H26O2 WKKJGHCXVKEJNU-QRTUWBSPSA-N C=C1CC[C@H]([C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(C)C)C)O InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1 (1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol 238.19 14137570 CHEMBL461399 BXGC0027362 senkyunolide I C12H16O4 DQNGMIQSXNGHOA-JXQVETIVSA-N CCC/C=C/1\OC(=O)C2=C1CC[C@@H]([C@H]2O)O InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1 (3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one 224.1 11521428 BXGC0027363 3,4-Dihydroxyphenylethyl alcohol glucoside C14H20O8 PQQITYGQJLPDFC-DHGKCCLASA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12-,13-,14-/m1/s1 (2R,3R,4R,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 316.12 6915839 BXGC0027364 N-Methyl-L-Tyr-N-methyl-L-Tyr-L-Leu-L-Ala-OH C29H40N4O7 RMTBEJIJFWZNPI-MGKKLRQFSA-N CN[C@H](C(=O)N([C@H](C(=N[C@H](C(=N[C@H](C(=O)O)C)O)CC(C)C)O)Cc1ccc(cc1)O)C)Cc1ccc(cc1)O InChI=1S/C29H40N4O7/c1-17(2)14-23(26(36)31-18(3)29(39)40)32-27(37)25(16-20-8-12-22(35)13-9-20)33(5)28(38)24(30-4)15-19-6-10-21(34)11-7-19/h6-13,17-18,23-25,30,34-35H,14-16H2,1-5H3,(H,31,36)(H,32,37)(H,39,40)/t18-,23-,24-,25-/m0/s1 (2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid 556.29 10370475 BXGC0027365 (3R,4R)-4-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one C15H20O3 MHUPGVCFEGYWMI-KUIKBXLXSA-N O[C@@H]1CC(=C)C2C(C3C1[C@@H](C)C(=O)O3)C(=C)CC2 InChI=1S/C15H20O3/c1-7-4-5-10-8(2)6-11(16)13-9(3)15(17)18-14(13)12(7)10/h9-14,16H,1-2,4-6H2,3H3/t9-,10?,11-,12?,13?,14?/m1/s1 (3R,4R)-4-hydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one 248.14 5315345 BXGC0027366 Isostrychnine N-oxide C21H22N2O3 JSOOHERMGHRAQI-YSZNPQODSA-N OC/C=C/1\CN2(=O)CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cccc1 InChI=1S/C21H22N2O3/c24-10-7-13-12-23(26)9-8-21-16-3-1-2-4-17(16)22-19(25)6-5-14(20(21)22)15(13)11-18(21)23/h1-5,7,15,18,20,24H,6,8-12H2/b13-7+/t15-,18-,20-,21+,23?/m0/s1 350.16 15631900 BXGC0027367 NSC709380 C39H64O13 KHIZMXXBPIYCQP-CLBBDDOLSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-17-8-11-39(47-16-17)18(2)28-26(52-39)13-23-21-7-6-20-12-25(24(41)14-38(20,5)22(21)9-10-37(23,28)4)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h17-36,40-46H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24-,25-, 740.43 11607358 BXGC0027368 dehydrozaluzanin C C15H16O3 KNQLJJDOGQIMMT-IMIFBBOLSA-N C=C1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C InChI=1S/C15H16O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-11,13-14H,1-6H2/t10-,11-,13-,14-/m0/s1 (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione 244.11 10538257 CHEMBL2270297 BXGC0027369 Dihydromikanolide C15H16O6 UOQXZMNXWXQCJU-XMOWUHPBSA-N O=C1O[C@@H]2[C@@H]([C@H]1C)[C@@H]1OC(=O)C(=C1)[C@@H]1[C@H]([C@H]3[C@@](C2)(C)O3)O1 InChI=1S/C15H16O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,5,7-12H,4H2,1-2H3/t5-,7-,8+,9+,10-,11-,12+,15+/m1/s1 292.09 442200 CHEMBL554278 BXGC0027370 Xysmalogenin C23H32O4 ZICGJBPBLVXOBM-MITUEXOSSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)C1)C InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3/t16-,17+,18-,19+,21-,22+,23-/m0/s1 3-[(3S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 372.23 12302371 BXGC0027371 Blepharocalyxin E C54H54O11 HIWNJCMWCICIHA-SOPVFMOZSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@@H]1C[C@H](CCc2ccc(cc2)O)O[C@@H]([C@H]1[C@@H](c1ccc(cc1)O)/C=C/C[C@H](CCc1ccc(cc1)O)O)c1ccc(cc1)O InChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32, (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 878.37 9988230 CHEMBL502939 BXGC0027372 Glochiflavanoside D C23H28O11 VNXIRTHHORONFY-QDOIWCEOSA-N OC[C@H]1O[C@@H](O[C@H]2Cc3c(OC)cc(cc3O[C@@H]2c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-30-14-6-11(25)7-15-12(14)8-17(22(32-15)10-3-4-13(26)16(5-10)31-2)33-23-21(29)20(28)19(27)18(9-24)34-23/h3-7,17-29H,8-9H2,1-2H3/t17-,18+,19+,20-,21+,22+,23+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 480.16 10917811 BXGC0027373 n.a C18H36 DNHXFQYCCAWEQM-ZGKJDNBHSA-N C/C=C/CC[C@@H](CCC[C@@H](CCCC(C)C)C)C InChI=1S/C18H36/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h6-7,16-18H,8-15H2,1-5H3/b7-6+/t17-,18+/m0/s1 252.28 BXGC0027374 Glyburide C23H28ClN3O5S ZNNLBTZKUZBEKO-UHFFFAOYSA-N COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCCCC1)O)O)Cl InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide 493.14 3488 DB01016 GBM 50012957 CHEMBL472 BXGC0027375 Dihydrofukinolide C22H32O6 RLFYIIYBXGSPOM-OATMBDEBSA-N CC[C@@H](C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)C)[C@]1(C2)C(=O)OCC1=C)C)C)C InChI=1S/C22H32O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h12-13,16-18H,4,7-11H2,1-3,5-6H3/t12-,13-,16-,17+,18+,21+,22+/m0/s1 [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2S)-2-methylbutanoate 392.22 101306810 BXGC0027376 Erysubin E C25H26O5 CMHGFGMNRHHGSN-UKILVPOCSA-N CC(=CCc1cc2c(cc1O)OC[C@@]1([C@H]2Oc2c1ccc1c2C=CC(O1)(C)C)O)C InChI=1S/C25H26O5/c1-14(2)5-6-15-11-17-21(12-19(15)26)28-13-25(27)18-7-8-20-16(22(18)29-23(17)25)9-10-24(3,4)30-20/h5,7-12,23,26-27H,6,13H2,1-4H3/t23-,25+/m0/s1 406.18 637080 50311581 CHEMBL1086764 BXGC0027377 eudesm-4(14)-ene-1,6-diol C15H26O2 WKKJGHCXVKEJNU-GZBLMMOJSA-N C=C1CC[C@@H]([C@@]2([C@@H]1[C@H](O)[C@H](CC2)C(C)C)C)O InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m1/s1 (1R,2R,4aS,5S,8aR)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol 238.19 14137572 BXGC0027378 Cirsilineol C18H16O6 YPSSIDWEZCIQGA-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2cc1OC)c1ccc(c(c1)OC)O InChI=1S/C18H16O6/c1-21-16-6-10(4-5-12(16)19)14-8-13(20)11-7-17(22-2)18(23-3)9-15(11)24-14/h4-9,19H,1-3H3 2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one 328.09 14235159 CHEMBL458269 BXGC0027379 ISOMAMMEIGIN C25H24O5 DJKBNLZZTMVBGL-UHFFFAOYSA-N CC(CC(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)C InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)16-10-11-25(3,4)30-23(16)20-17(13-19(27)29-24(20)21)15-8-6-5-7-9-15/h5-11,13-14,28H,12H2,1-4H3 404.16 52946774 50330758 CHEMBL1277682 BXGC0027380 n.a C14H10N2O2 ABVBXLSDIAVWNK-UHFFFAOYSA-N Oc1ccc2c(c1)n1C(=O)CCc3c1c2ccn3 InChI=1S/C14H10N2O2/c17-8-1-2-9-10-5-6-15-11-3-4-13(18)16(14(10)11)12(9)7-8/h1-2,5-7,17H,3-4H2 238.07 BXGC0027381 Volvaltrate B C27H41ClO11 OEVPPNBQSYOUCV-PXKJKYEHSA-N ClC[C@@]1(O)[C@@H](OC(=O)C)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)[C@@H](C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O InChI=1S/C27H41ClO11/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(37-17(7)29)27(23,34)13-28/h12,14-16,19,22-23,25,33-34H,8-11,13H2,1-7H3/t19-,22+,23-,25-,26-,27+/m0/s1 [(1S,4aR,6S,7S,7aS)-6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate 576.23 49831716 CHEMBL1270648 BXGC0027382 n.a C14H23BrO VQSHKSXULJHOSN-YNEHKIRRSA-N OC[C@H](C[C@@H]1C(=C)CC[C@H](C1(C)C)Br)C=C InChI=1S/C14H23BrO/c1-5-11(9-16)8-12-10(2)6-7-13(15)14(12,3)4/h5,11-13,16H,1-2,6-9H2,3-4H3/t11-,12+,13+/m0/s1 286.09 BXGC0027383 2-METHYLISOBORNEOL C11H20O LFYXNXGVLGKVCJ-LSJOCFKGSA-N C[C@@]12CC[C@H](C2(C)C)C[C@]1(C)O InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m0/s1 (1S,3S,4S)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol 168.15 10942852 BXGC0027384 Isolimonene C10H16 TWCNAXRPQBLSNO-UHFFFAOYSA-N CC1CCC(C=C1)C(=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3 3-methyl-6-prop-1-en-2-ylcyclohexene 136.13 521268 BXGC0027385 Holarosine A C30H47NO6 QLCJXHUAXDJDFZ-FQSMNROSSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC[C@]3([C@]2(O)CCC3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1N)C InChI=1S/C30H47NO6/c1-17-27(31)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(32)35-16-18/h13,17,19-24,26-27,33H,5-12,14-16,31H2,1-4H3/t17-,19?,20-,21?,22?,23?,24+,26-,27-,28-,29+,30-/m0/s1 3-[(3S,10S,13R,14S)-3-[(2R,4R,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 517.34 6325348 BXGC0027386 Cyclooctacosane C28H56 UWXTYOJKSPHFNG-UHFFFAOYSA-N C1CCCCCCCCCCCCCCCCCCCCCCCCCCC1 InChI=1S/C28H56/c1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-27-25-23-21-19-17-15-13-11-9-7-5-3-1/h1-28H2 cyclooctacosane 392.44 520451 BXGC0027387 rubianol-d C32H52O6 JBMKRBYWTDYYDW-AOKBUDSNSA-N CC(=O)OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)C[C@H]([C@@H](C2(C)C)O)O)C InChI=1S/C32H52O6/c1-17(2)20-13-22(35)26-31(8)10-9-19-25(30(31,7)11-12-32(20,26)16-38-18(3)33)21(34)14-24-28(4,5)27(37)23(36)15-29(19,24)6/h9,17,20-27,34-37H,10-16H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,27-,29+,30-,31+,32+/m0/s1 [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,9,10-tetrahydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate 532.38 21629625 CHEMBL499320 BXGC0027388 Angeloyloxaartabsin C19H24O6 UUYOHEAYCPQMKY-PORWQSLVSA-N C/C=C(\C(=O)O[C@H]1C[C@](C)(O)c2c([C@@H]3[C@@H]1[C@H](C)C(=O)O3)c(oc2)C)/C InChI=1S/C19H24O6/c1-6-9(2)17(20)24-13-7-19(5,22)12-8-23-11(4)15(12)16-14(13)10(3)18(21)25-16/h6,8,10,13-14,16,22H,7H2,1-5H3/b9-6-/t10-,13-,14+,16-,19-/m0/s1 348.16 102008484 BXGC0027389 seychellene C15H24 QQWUXXGYAQMTAT-UHFFFAOYSA-N CC1CCC2(C3(C1CC(C2=C)CC3)C)C InChI=1S/C15H24/c1-10-5-7-14(3)11(2)12-6-8-15(14,4)13(10)9-12/h10,12-13H,2,5-9H2,1,3-4H3 204.19 519743 BXGC0027390 (S)-Mandelonitrile C8H7NO NNICRUQPODTGRU-MRVPVSSYSA-N O[C@@H](c1ccccc1)C#N InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1 (2S)-2-hydroxy-2-phenylacetonitrile 133.05 439767 MNN BXGC0027391 Kokusagine C13H9NO4 SDPOFOYJCOPMMV-UHFFFAOYSA-N COc1c2ccc3c(c2nc2c1cco2)OCO3 InChI=1S/C13H9NO4/c1-15-11-7-2-3-9-12(18-6-17-9)10(7)14-13-8(11)4-5-16-13/h2-5H,6H2,1H3 243.05 5318829 CHEMBL491782 BXGC0027392 Momordin Ic C41H64O13 HWYBGIDROCYPOE-WEAQAMGWSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid 764.43 176596 CHEMBL470172 BXGC0027393 Asterinin A C25H33N5O8 WZVDGPHPBNNQBR-ZKGOZZDXSA-N OC[C@@H](C(=NC(c1ccccc1)CC(=N[C@H](C(=O)O)CC)O)O)N=C([C@H]([C@@H](O)C)NC(=O)c1ccc[nH]1)O InChI=1S/C25H33N5O8/c1-3-16(25(37)38)27-20(33)12-18(15-8-5-4-6-9-15)28-23(35)19(13-31)29-24(36)21(14(2)32)30-22(34)17-10-7-11-26-17/h4-11,14,16,18-19,21,26,31-32H,3,12-13H2,1-2H3,(H,27,33)(H,28,35)(H,29,36)(H,30,34)(H,37,38)/t14-,16-,18?,19-,21-/m0/s1 (2S)-2-[[3-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid 531.23 101667551 BXGC0027394 sprengerinin C C44H70O16 HSOMTBUZSIVDQK-QYOOOATOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t1 854.47 44583957 CHEMBL505077 BXGC0027395 (R)-Linaryl beta-D-glucopyranoside C16H28O6 FLXYFXDZJHWWGW-RDGWLKQMSA-N OC[C@H]1O[C@@H](O[C@](CCC=C(C)C)(C=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O6/c1-5-16(4,8-6-7-10(2)3)22-15-14(20)13(19)12(18)11(9-17)21-15/h5,7,11-15,17-20H,1,6,8-9H2,2-4H3/t11-,12-,13+,14-,15+,16+/m1/s1 (2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 316.19 38358979 BXGC0027396 Hedychenone C22H28O4 ZZMOWNDJRNFDCJ-IIIKCKGOSA-N CC(=O)OC1=C(C)[C@H](/C=C/c2cocc2)[C@@]2([C@@H](C1=O)C(C)(C)CCC2)C InChI=1S/C22H28O4/c1-14-17(8-7-16-9-12-25-13-16)22(5)11-6-10-21(3,4)20(22)18(24)19(14)26-15(2)23/h7-9,12-13,17,20H,6,10-11H2,1-5H3/b8-7+/t17-,20-,22+/m0/s1 356.2 44574536 CHEMBL466124 BXGC0027397 n.a C24H30O5 OWBYJSNJVWQEQX-HSZRJFAPSA-N CC(=CCc1c(O)cc2c(c1CCc1ccc(c(c1)O)O)C[C@H](C(O2)(C)C)O)C InChI=1S/C24H30O5/c1-14(2)5-8-17-16(9-6-15-7-10-19(25)21(27)11-15)18-12-23(28)24(3,4)29-22(18)13-20(17)26/h5,7,10-11,13,23,25-28H,6,8-9,12H2,1-4H3/t23-/m1/s1 398.21 BXGC0027398 n.a C29H47NO7 QCBDBBVOICJTEF-TYSFSATASA-N CC[C@H](C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@@](C[C@@H]2OC)(O)[C@@]1([C@@H]2[C@@]43[C@@H](OC)CC[C@@]([C@H]4[C@@H]1OC)(C)CN2CC)O)C InChI=1S/C29H47NO7/c1-8-15(3)24(31)37-21-16-12-17-20(21)27(32,13-18(16)34-5)29(33)23(36-7)22-26(4)11-10-19(35-6)28(17,22)25(29)30(9-2)14-26/h15-23,25,32-33H,8-14H2,1-7H3/t15-,16-,17-,18+,19+,20-,21+,22-,23+,25+,26+,27-,28+,29-/m1/s1 521.34 BXGC0027399 3,2',4',6'-Tetrahydroxy-4,3'-dimethoxy chalcone C17H16O7 GYEZIQDCZWTBTP-HWKANZROSA-N COc1ccc(cc1O)/C=C/C(=O)c1c(O)cc(c(c1O)OC)O InChI=1S/C17H16O7/c1-23-14-6-4-9(7-11(14)19)3-5-10(18)15-12(20)8-13(21)17(24-2)16(15)22/h3-8,19-22H,1-2H3/b5-3+ (E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,4,6-trihydroxy-3-methoxyphenyl)prop-2-en-1-one 332.09 5321858 BXGC0027400 beta-Santonin C15H18O3 XJHDMGJURBVLLE-OMSPQPPYSA-N C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1 (3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione 246.13 237619 BXGC0027401 Erysonine C17H19NO3 OOQFZQDSQKMUFW-GUYCJALGSA-N COc1cc2c(cc1O)CCN1[C@@]32C[C@@H](O)C=CC3=CC1 InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1 (2R,13bS)-12-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-2,11-diol 285.14 442218 BXGC0027402 1,11-Dioxo-3beta-hydroxy-5alpha-ergosta-8,24(28)-diene-4alpha-carboxylic acid C29H42O5 MCQNBADNXHETRN-IIDSXYMRSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)C1=C2CC[C@@H]2[C@]1(C)C(=O)C[C@@H]([C@H]2C(=O)O)O)C InChI=1S/C29H42O5/c1-15(2)16(3)7-8-17(4)19-11-12-20-18-9-10-21-25(27(33)34)22(30)13-24(32)29(21,6)26(18)23(31)14-28(19,20)5/h15,17,19-22,25,30H,3,7-14H2,1-2,4-6H3,(H,33,34)/t17-,19-,20+,21+,22+,25+,28-,29-/m1/s1 (3S,4S,5S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,11-dioxo-3,4,5,6,7,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthrene-4-carboxylic acid 470.3 9982179 BXGC0027403 3-O-beta-D-glucopyranosyl-14,19-dideoxyandrographolide C26H40O8 PSPNWQVUNLLFDJ-UGDXCDMNSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O8/c1-14-5-8-18-25(2,3)19(34-24-22(30)21(29)20(28)17(13-27)33-24)9-11-26(18,4)16(14)7-6-15-10-12-32-23(15)31/h10,16-22,24,27-30H,1,5-9,11-13H2,2-4H3/t16-,17-,18-,19-,20-,21+,22-,24+,26+/m1/s1 4-[2-[(1R,4aS,6R,8aS)-5,5,8a-trimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 480.27 11576609 CHEMBL481055 BXGC0027404 n.a C27H30O15 SHPPXMGVUDNKLV-SHZVCPJDSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18-,20-,21-,22+,23+,24-,25-,26+,27-/m0/s1 594.16 BXGC0027405 n.a C7H6Cl2 BGCICQIKZZQWIX-LURJTMIESA-N C=C1C=C[C@@H](C(=C1)Cl)Cl InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4,6H,1H2/t6-/m0/s1 159.98 BXGC0027406 ginsenoside Rd C48H82O18 RLDVZILFNVRJTL-IWFVLDDISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9, 946.55 11679800 50317539 CHEMBL473659 BXGC0027407 n.a C29H36O15 QMXKOUSEDUDBEY-UKVIZQBQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)OC(=O)/C=C\c2ccc(cc2)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H36O15/c30-10-14-9-17(16-7-8-39-27(21(14)16)44-29-26(38)24(36)22(34)18(11-31)43-29)42-28-25(37)23(35)19(12-40-28)41-20(33)6-3-13-1-4-15(32)5-2-13/h1-9,16-19,21-32,34-38H,10-12H2/b6-3-/t16-,17+,18+,19+,21+,22+,23-,24-,25+,26+,27-,28-,29-/m0/s1 624.21 BXGC0027408 n.a C6H8OS2 IWDPMNNWJRZOQX-IMTBSYHQSA-N C=C[C@H]1CC=C[S@](=O)S1 InChI=1S/C6H8OS2/c1-2-6-4-3-5-9(7)8-6/h2-3,5-6H,1,4H2/t6-,9+/m0/s1 160 BXGC0027409 n.a C19H30O3 XBVMKNINHWDETP-LXHSEZJASA-N O=C1CC[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1C[C@@H]2O)CC[C@@H]3O)C InChI=1S/C19H30O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)9-16(21)15-4-3-11(20)10-19(14,15)2/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14-,15+,16-,17-,18-,19+/m0/s1 306.22 BXGC0027410 n.a C31H50O7 HPKJCCRTIBWLDB-BTDVMUJESA-N COC(=O)[C@@]12CCC(C[C@@H]2C2=CC[C@H]3[C@@]([C@]2(C[C@H]1O)C)(C)CC[C@H]1[C@@]3(C)C[C@@H]([C@H](C1(CO)CO)O)O)(C)C InChI=1S/C31H50O7/c1-26(2)11-12-31(25(37)38-6)19(13-26)18-7-8-21-27(3)14-20(34)24(36)30(16-32,17-33)22(27)9-10-28(21,4)29(18,5)15-23(31)35/h7,19-24,32-36H,8-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,27+,28-,29+,31-/m1/s1 534.36 BXGC0027411 n.a C27H30O17 RDUAJIJVNHKTQC-FFFMXZAGSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27-/m1/s1 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 626.15 42613954 BXGC0027412 KUSHENOL X C25H28O7 ZJRPDIPXWGIHRB-HVVPNVAPSA-N CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2=O)O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,23,25-29,31H,3,6,9H2,1-2,4H3/t14-,23+,25-/m1/s1 440.18 124413655 BXGC0027413 n.a C30H48N2O4 MIWSWGIJPSUPKS-WCHWSOAUSA-N CC(=O)O[C@H]1[C@@H](N=C(C=C(C)C)O)[C@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C InChI=1S/C30H48N2O4/c1-17(2)15-26(35)31-27-25(34)16-30(6)23-13-14-29(5)21(18(3)32(7)8)11-12-22(29)20(23)9-10-24(30)28(27)36-19(4)33/h11,15,18,20,22-25,27-28,34H,9-10,12-14,16H2,1-8H3,(H,31,35)/t18-,20-,22-,23-,24-,25+,27-,28+,29+,30+/m0/s1 500.36 BXGC0027414 n.a C22H34O6 VJXZNMFEQJQUKW-MGJSNGIZSA-N C[C@@]1(CCC=C(C(=O)O1)CC/C=C(\COC(=O)C)/C)[C@@H](CC/C(=C\CO)/C)O InChI=1S/C22H34O6/c1-16(12-14-23)10-11-20(25)22(4)13-6-9-19(21(26)28-22)8-5-7-17(2)15-27-18(3)24/h7,9,12,20,23,25H,5-6,8,10-11,13-15H2,1-4H3/b16-12-,17-7-/t20-,22-/m1/s1 394.24 BXGC0027415 Daurioxoisoporphine A C26H22N2O4 MFZIOXKFMPCZNK-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1NCCc1ccc(cc1)O)C(=O)c1c3ccc(c1)OC InChI=1S/C26H22N2O4/c1-31-18-7-8-19-20(14-18)26(30)23-22-16(10-12-27-24(19)22)13-21(32-2)25(23)28-11-9-15-3-5-17(29)6-4-15/h3-8,10,12-14,28-29H,9,11H2,1-2H3 426.16 10477546 CHEMBL523250 BXGC0027416 Alanopine C6H11NO4 FIOHTMQGSFVHEZ-IMJSIDKUSA-N C[C@@H](C(=O)O)N[C@H](C(=O)O)C InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1 (2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid 161.07 10953819 BXGC0027417 chebulanin C27H24O19 HPQIRFXIDGVWBA-KEDMNDIKSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C(CC(=O)O)C1[C@H](O)C(=O)Oc3c1c(C(=O)O2)cc(c3O)O)O InChI=1S/C27H24O19/c28-5-12-20-19(37)22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)21-15(7)14(18(36)26(41)44-21)8(4-13(32)33)25(40)43-20/h1-3,8,12,14,18-20,22,27-31,34-37H,4-5H2,(H,32,33)/t8?,12-,14?,18+,19+,20-,22-,27+/m1/s1 652.09 102004757 BXGC0027418 Rubiyunnanol A C30H48O2 VGCPCEYHYXKGCA-ZMTMDZEFSA-N O[C@@H]1C[C@H]([C@]2([C@H]1[C@@]1(C)CC=C3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@@]1(CC2)C)C)C(C)C InChI=1S/C30H48O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h9,11,18,21-25,31-32H,10,12-17H2,1-8H3/t21-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 (1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-1,9-diol 440.37 56599863 CHEMBL1835872 BXGC0027419 n.a C15H24O3 SMXUTKWKYLPUHX-KYEXWDHISA-N OO[C@]1(C)C=C[C@H]2[C@H]1C[C@H](CCC2=C)C(O)(C)C InChI=1S/C15H24O3/c1-10-5-6-11(14(2,3)16)9-13-12(10)7-8-15(13,4)18-17/h7-8,11-13,16-17H,1,5-6,9H2,2-4H3/t11-,12+,13+,15+/m0/s1 252.17 BXGC0027420 2,3-Dihydro-3-(4-hydroxybenzylidene)-5,7-dihydroxy-6,8-dimethyl-4H-1-benzopyran-4-one C18H16O5 VNTDHUKVZACZLG-KPKJPENVSA-N Oc1ccc(cc1)/C=C/1\COc2c(C1=O)c(O)c(c(c2C)O)C InChI=1S/C18H16O5/c1-9-15(20)10(2)18-14(16(9)21)17(22)12(8-23-18)7-11-3-5-13(19)6-4-11/h3-7,19-21H,8H2,1-2H3/b12-7+ (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]-6,8-dimethylchromen-4-one 312.1 46211618 CHEMBL1094947 BXGC0027421 Paclitaxel C47H51NO14 RCINICONZNJXQF-MZXODVADSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24 853.33 36314 DB01229 TA1 50001839 CHEMBL428647 BXGC0027422 6''-O-xylosyltectoridin C27H30O15 MCYJIRFKDCXYCX-YUPZTAPUSA-N COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O InChI=1S/C27H30O15/c1-37-25-15(6-14-17(21(25)33)18(30)12(7-38-14)10-2-4-11(28)5-3-10)41-27-24(36)22(34)20(32)16(42-27)9-40-26-23(35)19(31)13(29)8-39-26/h2-7,13,16,19-20,22-24,26-29,31-36H,8-9H2,1H3/t13-,16-,19+,20-,22+,23-,24-,26+,27-/m1/s1 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 100968221 BXGC0027423 Australine C8H15NO4 AIQMLBKBQCVDEY-UOLFYFMNSA-N OC[C@@H]1[C@@H](O)[C@H]([C@@H]2N1CC[C@@H]2O)O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8+/m1/s1 (1S,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 189.1 453575 BXGC0027424 Conkurchine C21H32N2 ALQAUMHHCJMVID-GHGMZPNKSA-N N[C@H]1CCC2(C(=CCC3C2CCC24C3CCC4C(N=C2)C)C1)C InChI=1S/C21H32N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,12-13,15-19H,4-11,22H2,1-2H3/t13?,15-,16?,17?,18?,19?,20?,21?/m0/s1 312.26 5316048 BXGC0027425 n.a C15H21NO6 VZFRNCSOCOPNDB-XWKFNDJMSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C/C=C\[C@@H](C(=O)O)C)/C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4+/t9-,10-,11+,13-/m0/s1 311.14 BXGC0027426 n.a C27H30O14 MVOUGOXRXQDXDC-ONIDZEHXSA-N OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O)c([C@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13-,17-,18-,21+,22-,23-,24+,26-,27-/m1/s1 578.16 BXGC0027427 n.a C25H42N2 AYYIATOVDZJSNR-XCJBNYFDSA-N CN([C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C)C1)C)C InChI=1S/C25H42N2/c1-17-20-7-8-22-24(3)12-9-18-15-19(26(4)5)10-13-23(18,2)21(24)11-14-25(20,22)16-27(17)6/h9,17,19-22H,7-8,10-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24+,25-/m0/s1 370.33 BXGC0027428 n.a C30H34O6 MTISFNYJKNLZEN-UHFFFAOYSA-N C=Cc1c(O)ccc(c1OC(C)C)c1coc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C InChI=1S/C30H34O6/c1-8-19-24(31)14-13-20(29(19)36-18(6)7)23-15-35-30-22(12-10-17(4)5)26(32)21(11-9-16(2)3)27(33)25(30)28(23)34/h8-10,13-15,18,31-33H,1,11-12H2,2-7H3 490.24 BXGC0027429 n.a C27H30O15 HEZMCWYLZASXII-XTKRMKPQSA-N OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)C[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O15/c28-7-18-23(36)24(37)25(38)27(42-18)40-10-4-14(31)19-16(5-10)41-26(9-1-2-12(29)13(30)3-9)11(20(19)33)6-17-22(35)21(34)15(32)8-39-17/h1-5,15,17-18,21-25,27-32,34-38H,6-8H2/t15-,17+,18+,21+,22+,23+,24+,25+,27-/m1/s1 594.16 BXGC0027430 ginsenoside Re C48H82O18 PWAOOJDMFUQOKB-WCZZMFLVSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecah 946.55 441921 50378779 CHEMBL510095 BXGC0027431 methoxy[?]one C19H20O4 OKZFWXLVYRFSKD-UHFFFAOYSA-N COc1ccc2cc1Oc1ccc(cc1)CCC(=O)OCCC2 InChI=1S/C19H20O4/c1-21-17-10-6-15-3-2-12-22-19(20)11-7-14-4-8-16(9-5-14)23-18(17)13-15/h4-6,8-10,13H,2-3,7,11-12H2,1H3 312.14 57331849 CHEMBL2012175 BXGC0027432 n.a C13H16N2O4 JJOCQIWGYDLOEN-QWHCGFSZSA-N OC=N[C@H]([C@@H](c1ccc(cc1)OCCC#N)O)CO InChI=1S/C13H16N2O4/c14-6-1-7-19-11-4-2-10(3-5-11)13(18)12(8-16)15-9-17/h2-5,9,12-13,16,18H,1,7-8H2,(H,15,17)/t12-,13+/m0/s1 264.11 BXGC0027433 Brachynoside C31H40O15 XFXLUFBHZDVJDO-CNMJWYMJSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)21(13-17)41-3)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)19(34)12-16/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/ [(2R,3R,4R,5R,6R)-6-[2-(3,4-dimethoxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 652.24 10032232 BXGC0027434 arachidate C20H40O2 VKOBVWXKNCXXDE-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1 icosanoate 311.3 5461017 BXGC0027435 NIGAKIHEMIACETAL C C21H30O6 RAEJXUXLONPKPC-QAVZFKSSSA-N COC1=CC(C)C2[C@@](C1=O)(C)C1C(O)C(=C([C@H]3[C@@]1([C@@H](C2)O[C@@H](C3)O)C)C)O InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9,11-12,14-15,17-18,22-24H,7-8H2,1-5H3/t9?,11?,12-,14+,15-,17?,18?,20+,21-/m0/s1 378.2 5320142 BXGC0027436 n.a C48H30O30 JMGCAHRKIVCLFW-DCOGWLBNSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O InChI=1S/C48H30O30/c49-11-1-7(2-12(50)26(11)54)43(67)76-40-25-24-22(35(63)38(66)36(25)64)21-23-20(33(61)37(65)34(21)62)19-10(5-15(53)29(57)32(19)60)45(69)74-16-6-73-44(68)8-3-13(51)27(55)30(58)17(8)18-9(4-14(52)28(56)31(18)59)46(70)75-39(16)41(77-47(23)71 1086.08 BXGC0027437 Yononin C32H52O8 KKQQPVXVNRLUKV-PDBRICLWSA-N CC1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CC[C@H]3[C@](C1CC2)(C)C[C@@H](C(C3)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C32H52O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)12-21-19-6-5-18-11-22(33)25(39-29-28(36)27(35)23(34)15-37-29)13-31(18,4)20(19)8-9-30(21,26)3/h16-29,33-36H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22?,23-,24?,25+,26?,27+,28-,29+,30+,31+,32?/m1/s1 564.37 11968320 BXGC0027438 ginsenoside Rb1 C54H92O23 GZYPWOGIYAIIPV-JBDTYSNRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(2 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3, 1108.6 9898279 DB06749 50317541 CHEMBL501515 BXGC0027439 Alvaradoin I C27H28O11 CWTBVTWONZDFAF-IQKWJPHWSA-N CC(=CC(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C)O[C@@H]([C@@H]1O)[C@@]1(O)c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C InChI=1S/C27H28O11/c1-11(2)8-18(31)37-24-22(33)25(38-26(23(24)34)36-13(4)28)27(35)14-6-5-7-16(29)19(14)21(32)20-15(27)9-12(3)10-17(20)30/h5-10,22-26,29-30,33-35H,1-4H3/t22-,23-,24-,25+,26+,27-/m1/s1 [(2R,3R,4R,5R,6S)-2-acetyloxy-3,5-dihydroxy-6-[(9R)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate 528.16 44424600 CHEMBL376398 BXGC0027440 pseudoginsenoside F11 C42H72O14 JBGYSAVRIDZNKA-NKECSCAMSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]- 800.49 21633072 BXGC0027441 (+)-Cubebol C15H26O KONGRWVLXLWGDV-NIBQUVFZSA-N CC([C@H]1CC[C@@H](C23[C@@H]1C2[C@](C)(O)CC3)C)C InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13?,14+,15?/m0/s1 222.2 102003286 BXGC0027442 n.a C28H32O14 VIFHMFGCECKEBO-VHCRMOMMSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2[C@H]2C[C@@H](O)[C@@H]([C@@H](O2)C)O)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O14/c1-10-23(33)14(32)7-17(39-10)22-19(41-28-27(37)26(36)24(34)20(9-29)42-28)8-18-21(25(22)35)13(31)6-16(40-18)11-3-4-15(38-2)12(30)5-11/h3-6,8,10,14,17,20,23-24,26-30,32-37H,7,9H2,1-2H3/t10-,14+,17+,20+,23+,24+,26-,27+,28+/m0/s1 6-[(2R,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 592.18 11039229 CHEMBL453191 BXGC0027443 9-Eicosenoic acid C20H38O2 LQJBNNIYVWPHFW-VAWYXSNFSA-N CCCCCCCCCC/C=C/CCCCCCCC(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11+ (E)-icos-9-enoic acid 310.29 5460988 BXGC0027444 (2R,3S)-Pterosin C 3-O-Beta-(4'-P-Coumaroyl)-Glucopyranoside C29H34O10 XHAHKCFIMDRADG-KDMLICHCSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@@H]([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)C InChI=1S/C29H34O10/c1-14-12-20-23(15(2)19(14)10-11-30)24(34)16(3)27(20)39-29-26(36)25(35)28(21(13-31)37-29)38-22(33)9-6-17-4-7-18(32)8-5-17/h4-9,12,16,21,25-32,35-36H,10-11,13H2,1-3H3/b9-6+/t16-,21+,25+,26+,27-,28+,29-/m0/s1 [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2R)-5-(2-hydroxyethyl)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-1-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 542.22 24800718 CHEMBL257383 BXGC0027445 Brazilein C16H12O5 PGERTGWKXFAEFR-MRXNPFEDSA-N O=C1C=CC2=C3c4cc(O)c(cc4C[C@]3(COC2=C1)O)O InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,18-20H,6-7H2/t16-/m1/s1 (6aS)-6a,9,10-trihydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one 284.07 6710643 BXGC0027446 3-Methylherbacetin C16H12O7 GEZRDCGMQPFDMN-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2O)O)c1ccc(cc1)O InChI=1S/C16H12O7/c1-22-16-13(21)11-9(18)6-10(19)12(20)15(11)23-14(16)7-2-4-8(17)5-3-7/h2-6,17-20H,1H3 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one 316.06 5319442 BXGC0027447 5,5''-[[(1S)-Cyclobutane-1alpha,2beta-diyl]bisethynylene]bis(2,2'-bithiophene) C24H16S4 AJDPUENWMJCJEF-QZTJIDSGSA-N c1csc(c1)c1ccc(s1)C#C[C@H]1CC[C@@H]1C#Cc1ccc(s1)c1cccs1 InChI=1S/C24H16S4/c1-3-21(25-15-1)23-13-11-19(27-23)9-7-17-5-6-18(17)8-10-20-12-14-24(28-20)22-4-2-16-26-22/h1-4,11-18H,5-6H2/t17-,18-/m1/s1 2-thiophen-2-yl-5-[2-[(1S,2S)-2-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]cyclobutyl]ethynyl]thiophene 432.01 14825795 BXGC0027448 n.a C20H28O6 CEFVJFNDUOLSEQ-PGCZEWEDSA-N C/C=C(/C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2[C@@H]([C@@H]2[C@@]1(C)[C@@H](C)[C@@H](O)CC2)O)\C InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-14-10(3)19(24)25-16(14)15(22)12-7-8-13(21)11(4)20(12,17)5/h6,11-13,15-17,21-22H,7-8H2,1-5H3/b9-6+/t11-,12+,13-,15+,16-,17+,20+/m0/s1 364.19 BXGC0027449 (1S,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid C16H18O9 CWVRJTMFETXNAD-JURSRTDWSA-N O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14+,16-/m0/s1 (1S,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 7067333 BXGC0027450 3''-O-Acetylsaikosaponin d C44H70O14 HAUJZZHHHIUYEJ-IWHJBOPKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O InChI=1S/C44H70O14/c1-22-30(49)34(58-37-33(52)35(55-23(2)47)31(50)24(19-45)56-37)32(51)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1 822.48 21637628 BXGC0027451 1-(2-hydroxy-4,5-dimethylphenyl)ethanone C10H12O2 YXVSURZEXVMUAM-UHFFFAOYSA-N CC(=O)c1cc(C)c(cc1O)C InChI=1S/C10H12O2/c1-6-4-9(8(3)11)10(12)5-7(6)2/h4-5,12H,1-3H3 1-(2-hydroxy-4,5-dimethylphenyl)ethanone 164.08 118976 BXGC0027452 n.a C32H26N4O5 ZWQICGUFPUFQSL-HZPDHXFCSA-N COC(=O)c1cc2c(c3c1nc1cccc(c1n3)[C@H](O)C)[C@H](C)c1c3n2c2cccc(c2[nH]c3ccc1)C(=O)OC InChI=1S/C32H26N4O5/c1-15-17-8-5-12-22-30(17)36(23-13-7-10-19(27(23)34-22)31(38)40-3)24-14-20(32(39)41-4)28-29(25(15)24)35-26-18(16(2)37)9-6-11-21(26)33-28/h5-16,34,37H,1-4H3/t15-,16-/m1/s1 546.19 BXGC0027453 n.a C15H14O6 VFXXNAVZODKBIW-RMFGDMNASA-N COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C\C)/[C@H]1O2 InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11-,14-,15+/m1/s1 290.08 BXGC0027454 Caryolane-1,9|A-diol C15H26O2 SFJOMLIUSIKKRA-BIBFLFFFSA-N O[C@@H]1CCC2(CC1(C)CCC1[C@H]2CC1(C)C)O InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10?,11-,12-,14?,15?/m1/s1 238.19 382536 BXGC0027455 Radicamine B C11H15NO4 BRPXIQPSCKPBLH-GWOFURMSSA-N OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)c1ccc(cc1)O InChI=1S/C11H15NO4/c13-5-8-10(15)11(16)9(12-8)6-1-3-7(14)4-2-6/h1-4,8-16H,5H2/t8-,9-,10-,11-/m1/s1 (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidine-3,4-diol 225.1 15953621 CHEMBL466791 BXGC0027456 Acetosyringone C10H12O4 OJOBTAOGJIWAGB-UHFFFAOYSA-N COc1cc(cc(c1O)OC)C(=O)C InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone 196.07 17198 CHEMBL224146 BXGC0027457 5,6-epoxy-24-methylenecholesta-5,22-dien-1,3,7-triol C28H44O3 KDTMNQWFWNQPNO-DAPAWIMNSA-N O[C@H]1C[C@H](O)[C@]2(C(=C[C@@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/C(=C)C(C)C)C)C)O)C1)C InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-26-23(11-12-27(21,22)5)28(6)19(14-24(26)30)13-20(29)15-25(28)31/h7-8,14,16,18,20-26,29-31H,3,9-13,15H2,1-2,4-6H3/b8-7+/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28+/m1/s1 (1S,3R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,7-triol 428.33 16656566 BXGC0027458 tenuifolin C36H56O12 DBJLNNAUDGIUAE-HXZZEOLJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,2 (2S,3R,4R,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 680.38 71307577 BXGC0027459 n.a C39H56O7 HPMISKMGPYJSBC-RYNGZKCHSA-N COc1cc(/C=C/C(=O)OC[C@]2(C)[C@@H](O)[C@H](O)C[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3O)CCC(C2)(C)C)C)C)ccc1O InChI=1S/C39H56O7/c1-34(2)16-18-39(22-34)19-17-37(5)25(32(39)43)10-12-30-35(3)21-27(41)33(44)36(4,29(35)14-15-38(30,37)6)23-46-31(42)13-9-24-8-11-26(40)28(20-24)45-7/h8-11,13,20,27,29-30,32-33,40-41,43-44H,12,14-19,21-23H2,1-7H3/b13-9+/t27-,29-,30-,32-,33 [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 636.4 76313873 CHEMBL3104845 BXGC0027460 lupanine C15H24N2O JYIJIIVLEOETIQ-UHFFFAOYSA-N O=C1CCCC2N1CC1CC2CN2C1CCCC2 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2 248.19 119201 CHEMBL2008918 BXGC0027461 n.a C15H22O3 CCOZSCMQQGPBEO-KKGDDVQDSA-N CC(C1=CC(=O)[C@]2(O[C@]1(O)[C@@H]1[C@H](C)CC[C@H]21)C)C InChI=1S/C15H22O3/c1-8(2)11-7-12(16)14(4)10-6-5-9(3)13(10)15(11,17)18-14/h7-10,13,17H,5-6H2,1-4H3/t9-,10+,13-,14+,15+/m1/s1 250.16 76285513 BXGC0027462 Damnacanthal C16H10O5 IPDMWUNUULAXLU-UHFFFAOYSA-N COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde 282.05 2948 50366492 CHEMBL212948 BXGC0027463 14-Anisoylaconine C33H47NO11 OKZRRYTYGSMPAD-BATLQEFTSA-N COC[C@@]12CN(CC)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3C4CC([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C33H47NO11/c1-7-34-14-30(15-40-2)19(35)12-20(42-4)32-18-13-31(38)27(45-29(37)16-8-10-17(41-3)11-9-16)21(18)33(39,26(36)28(31)44-6)22(25(32)34)23(43-5)24(30)32/h8-11,18-28,35-36,38-39H,7,12-15H2,1-6H3/t18?,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,3 633.31 24832655 BXGC0027464 Xysmalogenin C23H32O4 ZICGJBPBLVXOBM-GPCBFVFRSA-N O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2([C@]3(O)CCC2C2=CC(=O)OC2)C)C1)C InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3/t16-,17?,18?,19?,21-,22+,23-/m0/s1 3-[(3S,10R,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 372.23 10505 BXGC0027465 Rehmaglutoside E C34H40O15 VZIRSMOIFOCIRI-WIYDDCBPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)/C=C/c2cc(O)c3c(c2)[C@@H](CO)[C@@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H40O15/c1-34(43)12-23(17-7-8-45-32(26(17)34)49-33-29(42)28(41)27(40)24(14-36)47-33)46-25(39)6-3-15-9-18-19(13-35)30(48-31(18)21(38)10-15)16-4-5-20(37)22(11-16)44-2/h3-11,17,19,23-24,26-30,32-33,35-38,40-43H,12-14H2,1-2H3/b6-3+/t17-,19+,23+,24+ [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5 688.24 71457115 CHEMBL2177289 BXGC0027466 n.a C15H19Br2ClO3 NDEGXLOZTNFBJT-BEBDJJDISA-N BrC=C=C[C@H]1O[C@@H](C)[C@H](Cl)[C@H]2CC[C@@]3(O[C@@H](C1)[C@H](Br)C3)O2 InChI=1S/C15H19Br2ClO3/c1-9-14(18)12-4-5-15(20-12)8-11(17)13(21-15)7-10(19-9)3-2-6-16/h3,6,9-14H,4-5,7-8H2,1H3/t2-,9+,10-,11-,12-,13+,14+,15+/m1/s1 439.94 BXGC0027467 4-(2-hydroxy-1-methoxyethyl)phenol C9H12O3 UHDDGONMYAQWBV-VIFPVBQESA-N CO[C@H](c1ccc(cc1)O)CO InChI=1S/C9H12O3/c1-12-9(6-10)7-2-4-8(11)5-3-7/h2-5,9-11H,6H2,1H3/t9-/m0/s1 4-[(1R)-2-hydroxy-1-methoxyethyl]phenol 168.08 636818 BXGC0027468 Isoguanine C5H5N5O QOGAIYCCJSTWCO-UHFFFAOYSA-N OC1=NC(=N)C2C(=NC=N2)N1 InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1-2H,(H3,6,7,8,9,10,11) 6-amino-3,5-dihydropurin-2-one 151.05 410436 BXGC0027469 Pentadecan-8-one C15H30O PQYGSSYFJIJDFK-UHFFFAOYSA-N CCCCCCCC(=O)CCCCCCC InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3 pentadecan-8-one 226.23 13162 BXGC0027470 Demethoxycacalohastine C15H16O IQVWMDXKYQHJMP-VIFPVBQESA-N C[C@H]1CC=Cc2c1c(C)c1c(c2)occ1C InChI=1S/C15H16O/c1-9-5-4-6-12-7-13-15(10(2)8-16-13)11(3)14(9)12/h4,6-9H,5H2,1-3H3/t9-/m0/s1 (5S)-3,4,5-trimethyl-5,6-dihydrobenzo[f][1]benzofuran 212.12 638210 BXGC0027471 Sarcocrassocolide D C20H28O4 HNHDPFYELJZTEZ-ADDMBWQFSA-N C/C/1=C\CCC(=C)[C@@H]2CC[C@]([C@H](C[C@H]3[C@H](C1)OC(=O)C3=C)O)(O2)C InChI=1S/C20H28O4/c1-12-6-5-7-13(2)16-8-9-20(4,24-16)18(21)11-15-14(3)19(22)23-17(15)10-12/h6,15-18,21H,2-3,5,7-11H2,1,4H3/b12-6+/t15-,16+,17+,18+,20-/m1/s1 332.2 46233452 CHEMBL599219 BXGC0027472 n.a C49H76O19 YAQCYUUAABHOJI-PWTKTRFXSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@]5(C(=C[C@H]([C@@H]6[C@]5(C)CC[C@@H]5[C@@]6(C)CCC(=O)C5(C)C)OC)[C@H]4CC(C(=O)C3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C49H76O19/c1-21-30(53)32(55)35(58)41(64-21)67-38-25(19-50)65-40(37(60)34(38)57)63-20-26-31(54)33(56)36(59)42(66-26)68-43(61)49-15-14-47(7)22(23(49)17-44(2,3)29(52)18-49)16-24(62-9)39-46(6)12-11-28(51)45(4,5)27(46)10-13-48(39,47)8/h16,21,23-27,30- 968.5 BXGC0027473 Lindestrenolide C15H18O2 JQICWKRTHOPTEO-KCQAQPDRSA-N C=C1CC=C[C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4,6,12-13H,1,5,7-8H2,2-3H3/t12-,13-,15+/m0/s1 (4aS,8aS,9aS)-3,8a-dimethyl-5-methylidene-4a,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one 230.13 12311272 BXGC0027474 rel-(-)-(7S,7'R,8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,7'-epoxylignan C21H26O6 KBIHHHDCLJQNHG-YGGHMXSPSA-N COc1cc(ccc1O)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20-,21+/m0/s1 4-[(2R,3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 374.17 53359707 CHEMBL1812793 BXGC0027475 Inumakilactone C C18H22O9 RMXUHYZZOOHMHZ-IFYXAOAJSA-N OC1C2=C(C(C(=O)OC2C(O)C)O)[C@@]2(C3[C@@H]1OC(=O)[C@@]3(C)[C@H](C1C2O1)O)C InChI=1S/C18H22O9/c1-4(19)9-5-6(8(21)15(23)26-9)17(2)12-10(7(5)20)27-16(24)18(12,3)13(22)11-14(17)25-11/h4,7-14,19-22H,1-3H3/t4?,7?,8?,9?,10-,11?,12?,13+,14?,17-,18-/m1/s1 382.13 5318455 BXGC0027476 n.a C18H24O6 HDBYFDOEEPXHFJ-UHFFFAOYSA-N CCCCOC(=O)c1cc(cc(c1CCCC)C(=O)OC)C(=O)O InChI=1S/C18H24O6/c1-4-6-8-13-14(17(21)23-3)10-12(16(19)20)11-15(13)18(22)24-9-7-5-2/h10-11H,4-9H2,1-3H3,(H,19,20) 336.16 BXGC0027477 Abietic acid dimer C20H30O2 RSWGJHLUYNHPMX-IZBJGVDFSA-N CC(C1=CC2=CC[C@@H]3[C@@]([C@@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17-,19+,20-/m1/s1 (1R,4aS,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 302.22 11870275 BXGC0027478 2,3-anhydromevalonic acid C6H8O2 RPEASMBMVIKUTH-UHFFFAOYSA-N CC1=CC(=O)OCC1 InChI=1S/C6H8O2/c1-5-2-3-8-6(7)4-5/h4H,2-3H2,1H3 4-methyl-2,3-dihydropyran-6-one 112.05 557445 BXGC0027479 alismol C15H24O BUPJOLXWQXEJSQ-RBSFLKMASA-N C=C1CCC(=C[C@@H]2[C@@H]1CC[C@@]2(C)O)C(C)C InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15-/m1/s1 (1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol 220.18 15934381 BXGC0027480 (2E,4E)-Deca-2,4-Dienal C10H16O JZQKTMZYLHNFPL-BLHCBFLLSA-N CCCCC/C=C/C=C/C=O InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+ (2E,4E)-deca-2,4-dienal 152.12 5283349 CHEMBL443949 BXGC0027481 n.a C28H44O4 APAADSBWDKGDLJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCc1cc(=O)c2c(o1)c(C)c(c(c2O)C)O InChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(29)25-27(31)21(2)26(30)22(3)28(25)32-23/h20,30-31H,4-19H2,1-3H3 444.32 135353761 BXGC0027482 n.a C46H69NO13 ZTTACMNCQPVUOH-SMNOLJNPSA-N OC(=O)C[C@H](C=C[C@@H]1C=CC[C@@]2(O1)CC[C@@]1(O2)O[C@@H]2C[C@H](O[C@@H]2C[C@H]1C)[C@H]([C@@]1(O)CC[C@@H]([C@H](O1)C(=C)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@@H]1[C@H](O2)C[C@@]2(O1)NC[C@@H](C[C@@H]2C)C)C)O)O InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)29(5)16-26(2)24-47-44)56-43(21-25,55-35)22-28(4)39-27(3)11-13-45(52,59-39)41(51)36-20-34-33(53-36)18-30(6)46(57-34)15-14-42(60-46)12-7-8-32(54-42)10-9-31(48)19-38(49)50/h7-10,25-27,29-37,39-41,47-48,51-52H 843.48 BXGC0027483 Combretastatin B-3 C17H20O5 SFWXNQDSPCKFAW-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)O)cc(c1OC)OC InChI=1S/C17H20O5/c1-20-15-9-12(10-16(21-2)17(15)22-3)5-4-11-6-7-13(18)14(19)8-11/h6-10,18-19H,4-5H2,1-3H3 4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol 304.13 122775 CHEMBL485822 BXGC0027484 n.a C24H20O7 QSNBHLXYLHVCLT-XUZZJYLKSA-N CC(=O)O[C@H]1C(C)(C)OC(=O)[C@]21COc1c2c2oc(cc(=O)c2cc1)c1ccccc1 InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24+/m0/s1 420.12 BXGC0027485 BICL4337 C13H16O10 XRCRYNCPNYQMOB-JEUROIALSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H16O10/c14-3-7-9(17)10(18)11(19)13(23-7)22-6-2-4(12(20)21)1-5(15)8(6)16/h1-2,7,9-11,13-19H,3H2,(H,20,21)/t7-,9-,10+,11-,13-/m1/s1 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 332.07 101683334 BXGC0027486 dehydroluciferin C11H6N2O3S2 CYCGRDQQIOGCKX-UHFFFAOYSA-N Oc1ccc2c(c1)sc(n2)c1scc(n1)C(=O)O InChI=1S/C11H6N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-4,14H,(H,15,16) 277.98 135767898 BXGC0027487 Homotectoridin C23H24O12 LACQUZXTVNKQKI-QSXUWXSHSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2OC)occ(c3=O)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-13-5-9(3-4-11(13)25)10-8-33-22-16(17(10)27)12(26)6-14(21(22)32-2)34-23-20(30)19(29)18(28)15(7-24)35-23/h3-6,8,15,18-20,23-26,28-30H,7H2,1-2H3/t15?,18-,19+,20?,23-/m1/s1 5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 44257366 BXGC0027488 3,4-dihydroxy-3-methyl-oxolan-2-one C5H8O4 OHTGZAWPVDWARE-WUJLRWPWSA-N C[C@]1(O)[C@H](O)COC1=O InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3/t3-,5+/m1/s1 (3S,4R)-3,4-dihydroxy-3-methyloxolan-2-one 132.04 11116103 BXGC0027489 n.a C26H30O5 DKEYBVYGENRHLN-XDHUDOTRSA-N CC(=CC[C@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)C)C InChI=1S/C26H30O5/c1-14(2)6-7-17(15(3)4)11-20-21(28)10-16(5)25-23(30)13-24(31-26(20)25)19-9-8-18(27)12-22(19)29/h6,8-10,12,17,24,27-29H,3,7,11,13H2,1-2,4-5H3/t17-,24-/m0/s1 422.21 BXGC0027490 14,15beta-dihydroxyklaineanone C20H28O8 NWNMAVFXIRDAPM-RELKVJPISA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]1([C@@H]2[C@@H](O)[C@@H]([C@@H]3C)O)C)O)O)C)O InChI=1S/C20H28O8/c1-7-5-10(21)15(24)18(3)9(7)6-11-19(4)14(18)13(23)12(22)8(2)20(19,27)16(25)17(26)28-11/h5,8-9,11-16,22-25,27H,6H2,1-4H3/t8-,9-,11+,12+,13-,14+,15+,16-,18-,19+,20-/m0/s1 396.18 10883790 CHEMBL1080347 BXGC0027491 n.a C28H36O13 WEKCEGQSIIQPAQ-UVUHDAHQSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20-,22-,23+,24-,25-,26-,28+/m1/s1 580.22 BXGC0027492 Andrographin F C25H28O13 DOOHDGFTLGCFTC-HULAXLKRSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccc(c(c2OC)OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H28O13/c1-32-15-8-14(37-25-20(31)19(30)18(29)16(9-26)38-25)17-12(28)7-13(36-24(17)23(15)35-4)10-5-6-11(27)22(34-3)21(10)33-2/h5-8,16,18-20,25-27,29-31H,9H2,1-4H3/t16-,18-,19+,20-,25-/m1/s1 2-(4-hydroxy-2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 536.15 5318512 BXGC0027493 Precolpuchol C14H16O2 XUVVFAZLBVTNQR-BDWKERMESA-N OC/C=C/c1ccc(c(c1)/C=C/C(=C)C)O InChI=1S/C14H16O2/c1-11(2)5-7-13-10-12(4-3-9-15)6-8-14(13)16/h3-8,10,15-16H,1,9H2,2H3/b4-3+,7-5+ 4-[(E)-3-hydroxyprop-1-enyl]-2-[(1E)-3-methylbuta-1,3-dienyl]phenol 216.12 10242427 BXGC0027494 7-hydroxy-4''-methoxy-3''-(3-hydroxy-3-methyl-trans-but-1-enyl)-5''-(3-methylbut-2-enyl)flavanone C26H30O5 SRFNFECUBWLUHV-YSESTWPTSA-N COc1c(CC=C(C)C)cc(cc1/C=C/C(O)(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2)O InChI=1S/C26H30O5/c1-16(2)6-7-17-12-19(13-18(25(17)30-5)10-11-26(3,4)29)23-15-22(28)21-9-8-20(27)14-24(21)31-23/h6,8-14,23,27,29H,7,15H2,1-5H3/b11-10+/t23-/m0/s1 422.21 11995581 50241805 CHEMBL513212 BXGC0027495 TAXUSABIETANE C C22H24O6 DCGPWGGQZOPSKB-DXIQSLLYSA-N COc1c(OC)c(cc2c1[C@]13C=CC(=O)C([C@@H]3[C@@H](C2=O)OC1=O)(C)C)C(C)C InChI=1S/C22H24O6/c1-10(2)11-9-12-14(17(27-6)16(11)26-5)22-8-7-13(23)21(3,4)19(22)18(15(12)24)28-20(22)25/h7-10,18-19H,1-6H3/t18-,19+,22+/m1/s1 384.16 100952778 BXGC0027496 (3s)2,3-dihydro-l-tryptophan C11H14N2O2 SPHNJDOWMOXSMT-APPZFPTMSA-N OC(=O)[C@H](C[C@@H]1CNc2c1cccc2)N InChI=1S/C11H14N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,7,9,13H,5-6,12H2,(H,14,15)/t7-,9+/m1/s1 (2S)-2-amino-3-[(3S)-2,3-dihydro-1H-indol-3-yl]propanoic acid 206.11 56844224 BXGC0027497 Artanomalide D C32H36O8 VFJMOBCSAQZZGH-UPBIVHIMSA-N CC(=O)O[C@@]1(C)CC[C@@H]2[C@@H]([C@@H]3C41C=C[C@]3(C1(C4)C(=O)O[C@H]3[C@H]1[C@@H](O)CC(=C1[C@@H]3C(=CC1=O)C)C)C)OC(=O)C2=C InChI=1S/C32H36O8/c1-14-12-20(35)23-25(22-15(2)11-19(34)21(14)22)39-28(37)32(23)13-31-10-9-29(32,5)26(31)24-18(16(3)27(36)38-24)7-8-30(31,6)40-17(4)33/h9-11,18,20,22-26,35H,3,7-8,12-13H2,1-2,4-6H3/t18-,20-,22-,23+,24-,25+,26-,29+,30-,31?,32?/m0/s1 548.24 44627812 CHEMBL1076802 BXGC0027498 Leucostine B C24H39NO8 PACJVUADJWQCJC-KSMYUHEWSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4[C@H](O)[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C24H39NO8/c1-5-25-9-21(10-31-2)7-6-12(26)23-15-14-16(27)13(17(15)28)11(32-3)8-22(14,29)24(30,20(23)25)19(33-4)18(21)23/h11-20,26-30H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16-,17+,18+,19-,20-,21-,22+,23+,24+/m0/s1 469.27 101712964 BXGC0027499 n.a C22H28O7 DQECWAUVGYBSJX-PWSWYPTOSA-N C/C=C(/C(=O)O[C@H]1C/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C/C(=C/1)/C)O)/COC(=O)C)\C InChI=1S/C22H28O7/c1-6-13(3)21(25)28-17-7-12(2)8-18(24)20-14(4)22(26)29-19(20)10-16(9-17)11-27-15(5)23/h6-7,10,17-20,24H,4,8-9,11H2,1-3,5H3/b12-7+,13-6+,16-10-/t17-,18-,19-,20-/m1/s1 404.18 BXGC0027500 Gericudranin E C22H18O7 SFDDCVYUBBUSMV-FCHUYYIVSA-N Oc1ccc(cc1)Cc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(cc1)O)O InChI=1S/C22H18O7/c23-13-5-1-11(2-6-13)9-15-16(25)10-17-18(19(15)26)20(27)21(28)22(29-17)12-3-7-14(24)8-4-12/h1-8,10,21-26,28H,9H2/t21-,22+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one 394.11 44559902 CHEMBL454853 BXGC0027501 n.a C46H58O27 STXKVPKSQWBQAP-RGGQCEHWSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O)OC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)OC(=O)C)O InChI=1S/C46H58O27/c1-16-38(64-17(2)49)37(60)41(66-19(4)51)44(63-16)62-15-29-33(56)39(65-18(3)50)42(73-45-40(35(58)32(55)28(14-48)70-45)72-43-36(59)34(57)31(54)27(13-47)69-43)46(71-29)67-22-10-23(52)30-24(53)12-25(68-26(30)11-22)20-6-8-21(61-5)9-7-20/h6-1 1042.32 BXGC0027502 Lucidumoside B C25H34O13 MPELAWXSOZTBPF-ASNPJKIBSA-N CC[C@H]1[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H34O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h4-5,8,11,13-14,18,20-22,24-28,30-32H,3,6-7,9-10H2,1-2H3/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1 methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 542.2 101093178 BXGC0027503 7alpha,18-Diacetoxy-13beta-methoxyabieta-8(14)-ene C25H40O5 AJRWAVGXZFZZSG-YCBFDDBMSA-N CO[C@@]1(CC[C@H]2C(=C1)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)CCC[C@@]1(C)COC(=O)C)C(C)C InChI=1S/C25H40O5/c1-16(2)25(28-7)12-9-20-19(14-25)21(30-18(4)27)13-22-23(5,15-29-17(3)26)10-8-11-24(20,22)6/h14,16,20-22H,8-13,15H2,1-7H3/t20-,21+,22-,23-,24+,25+/m0/s1 [(1R,4aS,4bR,7S,9R,10aR)-9-acetyloxy-7-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate 420.29 23251064 BXGC0027504 n.a C22H32O4 GTVZKXBUEWHMES-XIYNZETQSA-N CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@@]41C[C@@H]1[C@](C4)([C@@H]1C3)C)(C)CCC[C@]2(C)C(=O)O InChI=1S/C22H32O4/c1-12(23)26-17-9-15-19(2,6-5-7-20(15,3)18(24)25)16-8-13-14-10-22(16,17)11-21(13,14)4/h13-17H,5-11H2,1-4H3,(H,24,25)/t13-,14+,15+,16+,17+,19-,20+,21-,22-/m1/s1 360.23 BXGC0027505 Isoobtusilactone C17H26O3 OFUXNQJZVMQBJO-QJPKHSJYSA-N C=CCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@H]1O InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13,16,18H,1-2,4-12H2/b15-13+/t16-/m1/s1 (3E,4S)-3-dodec-11-enylidene-4-hydroxy-5-methylideneoxolan-2-one 278.19 5318618 CHEMBL490166 BXGC0027506 Dysidamide F C10H16Cl3NO2 WXVMITZTZFBSBV-LYFYHCNISA-N C[C@H](C(Cl)(Cl)Cl)C[C@@H]1N=C(C([C@@H]1O)(C)C)O InChI=1S/C10H16Cl3NO2/c1-5(10(11,12)13)4-6-7(15)9(2,3)8(16)14-6/h5-7,15H,4H2,1-3H3,(H,14,16)/t5-,6-,7+/m0/s1 (4S,5S)-4-hydroxy-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidin-2-one 287.02 14825941 BXGC0027507 Phytene-2 C20H40 XZJQZWIDAHFTHV-CNHKJKLMSA-N C/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C InChI=1S/C20H40/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,8-16H2,1-6H3/b18-7+ (E)-3,7,11,15-tetramethylhexadec-2-ene 280.31 5366161 BXGC0027508 Caryophylla-3(15),7(14)-dien-6-ol C15H24O CIIYOYPOMGIECX-RUXDESIVSA-N O[C@H]1CCC(=C)C2C(CCC1=C)C(C2)(C)C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3/t12?,13?,14-/m0/s1 (5S)-11,11-dimethyl-4,8-dimethylidenebicyclo[7.2.0]undecan-5-ol 220.18 6428430 BXGC0027509 (18alpha,19alpha)-5alpha-Urs-20(30)-ene-3beta-ol palmitate C46H80O2 DXQGVZZURAURRK-BAZZTPDPSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)C(=C)CC1)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36-,37+,38-,39+,41-,43-,44+,45-,46-/m1/s1 [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] hexadecanoate 664.62 14055767 BXGC0027510 Curculigosaponin F C48H80O19 DXZISVXHJJAYRW-QXJINWSLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C48H80O19/c1-20(2)22(52)9-8-21(3)31-23(53)14-45(6)28-11-10-27-44(4,5)30(12-13-47(27)19-48(28,47)29(54)15-46(31,45)7)65-42-38(61)39(34(57)26(18-51)63-42)66-43-40(36(59)33(56)25(17-50)64-43)67-41-37(60)35(58)32(55)24(16-49)62-41/h20-21,23-43,49-51, 960.53 101618899 BXGC0027511 n.a C40H68O10 ZITSQIZMRMDQLE-OUZULYBUSA-N CO[C@@H]1C[C@@H](C[C@@H]2CC[C@H]([C@@H](O2)[C@H](C(=O)O)C)C)O[C@]2([C@H]1C)O[C@@](C[C@H]2C)(C)[C@H]1CC[C@@](O1)(C)[C@@H]1O[C@H](C[C@H]1C)[C@H]1O[C@@](C)(O)[C@@H](C[C@@H]1C)C InChI=1S/C40H68O10/c1-21-12-13-28(45-33(21)26(6)36(41)42)18-29-19-30(44-11)27(7)40(47-29)25(5)20-38(9,50-40)32-14-15-37(8,48-32)35-23(3)17-31(46-35)34-22(2)16-24(4)39(10,43)49-34/h21-35,43H,12-20H2,1-11H3,(H,41,42)/t21-,22+,23-,24-,25-,26-,27+,28+,29-,30- 708.48 BXGC0027512 n.a C19H18O6 ATJCRATUAFXRMR-UHFFFAOYSA-N COC(=O)C(=CCc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C19H18O6/c1-25-19(24)14(6-2-12-4-8-15(20)17(22)10-12)7-3-13-5-9-16(21)18(23)11-13/h2,4-11,20-23H,3H2,1H3 342.11 BXGC0027513 Epiwilsonine C20H25NO4 JCKPCZAYDZJZIL-JBBVPLMSSA-N CO[C@@H]1C=CC23C4(C1)N(CCCc1c4cc(OC)c(c1)OC)CC3O2 InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3/t14-,18?,19?,20?/m1/s1 343.18 5315317 BXGC0027514 Clausenawalline A C36H32N2O4 CZPITFOVEOGBRD-UHFFFAOYSA-N Cc1cc2c(c(c1O)c1c(O)c(C)cc3c1[nH]c1c3c3C=CC(Oc3cc1)(C)C)[nH]c1c2c2C=CC(Oc2cc1)(C)C InChI=1S/C36H32N2O4/c1-17-15-21-27-19-11-13-35(3,4)41-25(19)9-7-23(27)37-31(21)29(33(17)39)30-32-22(16-18(2)34(30)40)28-20-12-14-36(5,6)42-26(20)10-8-24(28)38-32/h7-16,37-40H,1-6H3 556.24 53361769 CHEMBL2037030 BXGC0027515 beta-sitosteryl-3-O-beta-D-glucopyranosyl-6'-O-palmitate C51H90O7 JCLYMCVRBRHEHI-TWDDPRSNSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37- [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate 814.67 9832350 BXGC0027516 n.a C29H50O2 CIZGZRCBMJRIFK-QZLGOQTBSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C[C@@]2([C@]1(C)CC[C@@H](C2)O)O)C InChI=1S/C29H50O2/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h13,17,19-26,30-31H,7-12,14-16,18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-/m1/s1 430.38 BXGC0027517 3-METHYL-2-HEPTANOL C8H18O SZERMVMTUUAYML-UHFFFAOYSA-N CCCCC(C(O)C)C InChI=1S/C8H18O/c1-4-5-6-7(2)8(3)9/h7-9H,4-6H2,1-3H3 3-methylheptan-2-ol 130.14 35784 BXGC0027518 Dehydrocorybulbine C21H21NO4 XWCVASCMRTXXRY-UHFFFAOYSA-O COC1=CC2=c3[n+](CCC2=CC1=O)cc1c(c3C)ccc(c1OC)OC InChI=1S/C21H21NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-11H,7-8H2,1-4H3/p+1 2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol 352.15 5316439 50030258 CHEMBL3343658 BXGC0027519 oxysophocarpine C15H22N2O2 QMGGMESMCJCABO-JARXUMMXSA-N O=C1C=CC[C@H]2N1C[C@@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3 InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17+/m0/s1 262.17 24721085 BXGC0027520 (R)-2-Hexadecanol C16H34O FVDRFBGMOWJEOR-MRXNPFEDSA-N CCCCCCCCCCCCCC[C@H](O)C InChI=1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3/t16-/m1/s1 (2R)-hexadecan-2-ol 242.26 25021739 BXGC0027521 Curassavoside B C41H60O13 XSVZBQCVURRNDK-AGWZLEMXSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C41H60O13/c1-22-34(44)29(49-6)20-33(50-22)54-35-23(2)51-32(19-28(35)43)52-27-13-14-37(4)26(18-27)12-15-40(47)30(37)21-31(53-36(45)25-10-8-7-9-11-25)38(5)39(46,24(3)42)16-17-41(38,40)48/h7-12,22-24,27-35,42-44,46-48H,13-21H2,1-6H3/t22-,23-,24-,27+ [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthre 760.4 24865557 BXGC0027522 n.a C15H14N2O3 JLAONHHPFOHTJH-UHFFFAOYSA-N COc1ccc2c(c1)nc1c(n2)cc(c(c1)OC)OC InChI=1S/C15H14N2O3/c1-18-9-4-5-10-11(6-9)17-13-8-15(20-3)14(19-2)7-12(13)16-10/h4-8H,1-3H3 2,3,7-trimethoxyphenazine 270.1 21856873 BXGC0027523 Regelindiol A C31H50O4 PQBJUPQYHXRZJY-LYCPNDABSA-N COC(=O)C1CC(O)[C@]2(C([C@H]1C)C1=CCC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C31H50O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19?,21?,22?,23-,24?,25?,28-,29-,30?,31+/m0/s1 methyl (1R,4aR,6bR,10S,12aR)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylate 486.37 5320901 BXGC0027524 caruilignan C C15H18O6 BYXOLWYJKZALLQ-KWBADKCTSA-N COc1cc(cc(c1OC)OC)[C@@H]1OC[C@H]2[C@@H]1COC2=O InChI=1S/C15H18O6/c1-17-11-4-8(5-12(18-2)14(11)19-3)13-9-6-21-15(16)10(9)7-20-13/h4-5,9-10,13H,6-7H2,1-3H3/t9-,10-,13-/m0/s1 (3R,3aR,6aR)-3-(3,4,5-trimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one 294.11 10685181 CHEMBL508457 BXGC0027525 HALOXYLINE B C27H49NO3 NRAYLTGUCYPLFK-LCOJETABSA-N OCCCCCCCCCCCCCCCCC/C=C\C=C/C(=O)N1CCC[C@H](C1)O InChI=1S/C27H49NO3/c29-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22-27(31)28-23-20-21-26(30)25-28/h14,16,18,22,26,29-30H,1-13,15,17,19-21,23-25H2/b16-14-,22-18-/t26-/m1/s1 (2Z,4Z)-22-hydroxy-1-[(3R)-3-hydroxypiperidin-1-yl]docosa-2,4-dien-1-one 435.37 11453345 CHEMBL1170732 BXGC0027526 bruceantin C28H36O11 IRQXZTBHNKVIRL-BGGBRGOYSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23+,26-,27+,28+/m0/s1 548.23 16727447 BXGC0027527 n.a C48H78O20 NNWMHSNRRWMMBI-PPBUBZDHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)C[C@@H](O)[C@@H]5[C@]6(C)C[C@H]([C@@H]([C@@]5(C)CO)O)O)[C@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-6 974.51 BXGC0027528 salvianolic acid K C27H24O13 AZOCLKLJIKZOLF-ZPOOTWMUSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O[C@H]([C@@H](c1ccc(c(c1)O)O)O)C(=O)O InChI=1S/C27H24O13/c28-16-5-1-14(10-18(16)30)11-22(26(35)36)39-23(33)8-3-13-2-7-21(20(32)9-13)40-25(27(37)38)24(34)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-32,34H,11H2,(H,35,36)(H,37,38)/b8-3+/t22-,24-,25-/m1/s1 (2R,3R)-2-[4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid 556.12 10482829 BXGC0027529 n.a C15H24O3 GVKRUTFARUBHKM-FFNLUWKOSA-N C[C@@H](CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@H]2C)O InChI=1S/C15H24O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-11,13-14,16H,4-5,7-8H2,1-3H3/t9-,10-,11-,13+,14+/m0/s1 252.17 BXGC0027530 Gypenoside XLVI C47H80O18 DOJKKIWEAJRNAT-FJRIWHNBSA-N OC[C@H]1O[C@@H](OC2CCC3C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H80O18/c1-21(2)9-8-14-47(7,65-42-39(59)36(56)33(53)28(19-49)61-42)24-13-16-46(6)31(24)26(51)17-25-22-10-11-30(44(3,4)23(22)12-15-45(25,46)5)63-43-40(37(57)34(54)29(20-50)62-43)64-41-38(58)35(55)32(52)27(18-48)60-41/h9,22-43,48-59H,8,10-20H2,1- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclo 932.53 5317920 BXGC0027531 Vilmorrianone C23H27NO5 MCKIOPXSFPCTTR-NGELOBKFSA-N CC(=O)O[C@H]1C[C@@]2(C)CN([C@H]3[C@@]4(C1)[C@@H]2C(=O)C(=O)[C@]12[C@H]4C[C@H](C(=O)[C@H]31)C(=C)C2)C InChI=1S/C23H27NO5/c1-10-6-22-14-5-13(10)16(26)15(22)19-23(14)8-12(29-11(2)25)7-21(3,9-24(19)4)18(23)17(27)20(22)28/h12-15,18-19H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,19+,21-,22+,23+/m0/s1 397.19 44566629 CHEMBL516691 BXGC0027532 n.a C13H16N2O8S2 FQQFFZPBGYGDSX-IONOHQLYSA-L C[C@@H]([C@@H]1C(=O)N2[C@@H]1CC(=C2C(=O)[O-])SC=CN=C(C)[O-])OS(=O)(=O)O InChI=1S/C13H16N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-2/t6-,8+,10-/m0/s1 390.02 BXGC0027533 Isocaryophyllene C15H24 NPNUFJAVOOONJE-BLOBHPOZSA-N C/C/1=C\CCC(=C)[C@@H]2[C@H](CC1)C(C2)(C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m1/s1 (1S,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene 204.19 6429301 BXGC0027534 S-Butylcysteine C7H15NO2S FFGXHYXBEDRCNM-LURJTMIESA-N CCCCSC[C@@H](C(=O)O)N InChI=1S/C7H15NO2S/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1 (2R)-2-azaniumyl-3-butylsulfanylpropanoate 177.08 13817366 BXGC0027535 (+)-(Z)-Nerolidol C15H26O FQTLCLSUCSAZDY-SZGZABIGSA-N C=C[C@@](CC/C=C(\CCC=C(C)C)/C)(O)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-/t15-/m0/s1 (3R,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol 222.2 12227246 CHEMBL508801 BXGC0027536 Diosmin C28H32O15 GZSOSUNBTXMUFQ-YFAPSIMESA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 608.17 5281613 DB08995 153267 CHEMBL231884 BXGC0027537 melissoidesin G C24H34O7 JSXKRCUMUDUIGE-HZWKRDQHSA-N CC(=O)O[C@@H]1[C@@H]2C(C)(C)[C@H](CC[C@@]2(C)[C@H]2[C@@]3([C@H]1O)C[C@H](C(=C)C3=O)C[C@@H]2O)OC(=O)C InChI=1S/C24H34O7/c1-11-14-9-15(27)18-23(6)8-7-16(30-12(2)25)22(4,5)19(23)17(31-13(3)26)21(29)24(18,10-14)20(11)28/h14-19,21,27,29H,1,7-10H2,2-6H3/t14-,15+,16+,17-,18+,19-,21+,23+,24+/m1/s1 434.23 10342874 CHEMBL514251 BXGC0027538 Tauremisin C15H20O4 NGPDZEACIWDCKX-JRNUYWEUSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@H]2[C@](C)(O)C=CC1=O)C InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12-,14-,15+/m0/s1 (3S,3aS,5aR,9R,9aR,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione 264.14 12443236 BXGC0027539 Dihydroreynosin C15H22O3 JWBPWNWPEVPCMJ-JVFXBBKESA-N C=C1CC[C@@H]([C@@]2([C@@H]1[C@@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11-,12-,13+,15+/m0/s1 (3S,3aS,5aS,6S,9aR,9bR)-6-hydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one 250.16 11528922 CHEMBL464095 BXGC0027540 glaucoside H C47H72O20 PNOYMYGRNNZTRO-OVMCULIESA-N CO[C@@H]1C[C@H](O[C@H]([C@@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C InChI=1S/C47H72O20/c1-20-41(65-36-15-31(56-7)43(22(3)61-36)67-45-40(53)39(52)38(51)32(17-48)64-45)27(49)13-34(59-20)66-42-21(2)60-35(14-30(42)55-6)62-29-12-24-9-10-25-26(46(24,4)16-28(29)50)11-8-23-18-57-47(5)37(23)33(19-58-47)63-44(25)54/h9,18,20-22,25-4 956.46 3086256 BXGC0027541 3-(2-((1R,4As,5R,8Ar)-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-6-Oxo-Decahydronaphthalen-1-Yl)Vinyl)Furan-2(5H)-One C20H26O4 VZUQDSZLBXYRHS-WHCBKWPTSA-N OC[C@]1(C)C(=O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C InChI=1S/C20H26O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-16,21H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,19+,20+/m1/s1 4-[(E)-2-[(1R,4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one 330.18 44577191 CHEMBL466153 BXGC0027542 Cardenolide B-3 C42H64O18 CDDZQSPMZJIHKC-PIIDMWCDSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)C[C@H]2[C@@]4([C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3C3=CC(=O)OC3)C)O2)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H64O18/c1-18-36(59-38-35(50)33(48)31(46)25(58-38)17-54-37-34(49)32(47)30(45)24(15-43)57-37)23(52-4)14-29(55-18)56-21-5-8-39(2)20(12-21)13-27-42(60-27)26(39)7-9-40(3)22(6-10-41(40,42)51)19-11-28(44)53-16-19/h11,18,20-27,29-38,43,45-51H,5-10,12- 856.41 101482497 BXGC0027543 grifolic acid methyl ether C24H34O4 ARZABMWMUVWDJX-OUBUNXTGSA-N COc1cc(C)c(c(c1C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O)C(=O)O InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-21(28-6)15-19(5)22(23(20)25)24(26)27/h9,11,13,15,25H,7-8,10,12,14H2,1-6H3,(H,26,27)/b17-11+,18-13+ 2-hydroxy-4-methoxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid 386.25 11531145 BXGC0027544 Gedunin C28H34O7 YJXDGWUNRYLINJ-BHAPSIHVSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1 482.23 12004512 CHEMBL465226 BXGC0027545 5,7,2',3'-tetrahydroxyflavone C15H10O6 STAGATUVRDVEAT-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1cccc(c1O)O InChI=1S/C15H10O6/c16-7-4-10(18)14-11(19)6-12(21-13(14)5-7)8-2-1-3-9(17)15(8)20/h1-6,16-18,20H 2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 286.05 5321864 BXGC0027546 Butyl D-glucoside C10H20O6 BZANQLIRVMZFOS-ZKZCYXTQSA-N CCCCOC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10?/m1/s1 (3R,4S,5S,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol 236.13 11107340 BXGC0027547 Indigo C16H10N2O2 COHYTHOBJLSHDF-BUHFOSPRSA-N O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2 InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+ (2E)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one 262.07 CHEMBL599552 BXGC0027548 Mohsenone C43H34O12 QWHNAWOUXQQGRB-UHFFFAOYSA-N Oc1ccc(cc1)C(C(C1COc2c(C1=O)c(O)cc(c2)O)C(=O)c1c(O)cc(c(c1O)C(c1ccc(cc1)O)c1ccc(cc1)O)O)c1ccc(cc1)O InChI=1S/C43H34O12/c44-25-9-1-21(2-10-25)35(22-3-11-26(45)12-4-22)37(30-20-55-34-18-29(48)17-31(49)38(34)41(30)52)42(53)40-33(51)19-32(50)39(43(40)54)36(23-5-13-27(46)14-6-23)24-7-15-28(47)16-8-24/h1-19,30,35-37,44-51,54H,20H2 3-[1-[3-[bis(4-hydroxyphenyl)methyl]-2,4,6-trihydroxyphenyl]-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 742.21 5319858 BXGC0027549 Alvaradoin E C22H22O9 ANCSMTDJGPZSRP-ZKQYTOOUSA-N CC(=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)[C@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O InChI=1S/C22H22O9/c1-8-6-11-14(21-19(28)18(27)20(29)22(31-21)30-9(2)23)10-4-3-5-12(24)15(10)17(26)16(11)13(25)7-8/h3-7,14,18-22,24-25,27-29H,1-2H3/t14-,18+,19+,20+,21-,22+/m0/s1 [(2S,3R,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate 430.13 16736655 CHEMBL549820 BXGC0027550 n.a C9H18 DQTVJLHNWPRPPH-BRPSZJMVSA-N C[C@@H]1[C@@H](C)CCC[C@H]1C InChI=1S/C9H18/c1-7-5-4-6-8(2)9(7)3/h7-9H,4-6H2,1-3H3/t7-,8+,9+ 126.14 BXGC0027551 Picropodophyllone C22H20O8 ISCQYPPCSYRZOT-MJXNMMHHSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2C(=O)c2c1cc1OCOc1c2 InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19+/m0/s1 (5aR,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione 412.12 3083574 CHEMBL82303 BXGC0027552 Glabraoside A C30H30O13 OKKMHZTVGJIQAP-FVELTCQYSA-N O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@H](C3)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H30O13/c1-11-25(37)26(38)27(39)30(40-11)42-22-8-15-18(33)10-21-24(29(15)43-28(22)13-3-5-17(32)20(35)7-13)14(9-23(36)41-21)12-2-4-16(31)19(34)6-12/h2-7,10-11,14,22,25-28,30-35,37-39H,8-9H2,1H3/t11-,14+,22-,25-,26+,27+,28+,30-/m0/s1 (2R,3S,10R)-2,10-bis(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one 598.17 102393599 BXGC0027553 (-)-Perillaldehyde C10H14O RUMOYJJNUMEFDD-SNVBAGLBSA-N O=CC1=CC[C@H](CC1)C(=C)C InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1 (4S)-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde 150.1 2724159 CHEMBL442913 BXGC0027554 n.a C27H22O19 ZOEGQXCAXOUFHN-BOUNHRALSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)[C@@]3(C([C@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)(O)O)O)O InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)27(41,46-20)26(15,39)40/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15-,18+,19-,21-,25+,27-/m1/s1 650.08 BXGC0027555 n.a C36H58N4O8 ORNJUOMQOSTPOV-OWCZDTJQSA-N C#CCCC[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]1C)O)C(C)C)C)C(C)C)C(C)C InChI=1S/C36H58N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h1,20-30H,14-19H2,2-12H3,(H,37,41)/t24-,25+,26-,27-,28+,29-,30-/m0/s1 674.43 BXGC0027556 n.a C40H58O5 DGINKEKTCFYJMB-ZSNFPYBCSA-N O=CC/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C(=O)O[C@H]1COC(=O)/C/1=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C40H58O5/c1-26-11-17-33-37(3,4)20-9-22-39(33,7)30(26)15-13-28(19-24-41)35(42)45-32-25-44-36(43)29(32)14-16-31-27(2)12-18-34-38(5,6)21-10-23-40(31,34)8/h13-14,24,30-34H,1-2,9-12,15-23,25H2,3-8H3/b28-13+,29-14+/t30-,31-,32-,33-,34-,39+,40+/m0/s1 618.43 BXGC0027557 VITETRIFOLIN E C22H36O4 HEUKTFJGHNRGIR-VVPBWZQQSA-N C=CC(CC[C@]1(C)[C@H](C)[C@@H](O)[C@H](C2=C1CCCC2(C)C)OC(=O)C)(O)C InChI=1S/C22H36O4/c1-8-21(6,25)12-13-22(7)14(2)18(24)19(26-15(3)23)17-16(22)10-9-11-20(17,4)5/h8,14,18-19,24-25H,1,9-13H2,2-7H3/t14-,18-,19+,21?,22-/m1/s1 [(1S,2R,3S,4R)-2-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-1-yl] acetate 364.26 11143042 CHEMBL2436601 BXGC0027558 oscillaginin A C29H47ClN4O8 QYOGCHNVZHLFTR-RYWAYVEBSA-N ClCCCCCCC[C@H]([C@@H](C(=N[C@H](C(=O)N([C@H](C(=N[C@H](C(=O)O)CCc1ccc(cc1)O)O)C(C)C)C)CO)O)O)N InChI=1S/C29H47ClN4O8/c1-18(2)24(26(38)32-22(29(41)42)15-12-19-10-13-20(36)14-11-19)34(3)28(40)23(17-35)33-27(39)25(37)21(31)9-7-5-4-6-8-16-30/h10-11,13-14,18,21-25,35-37H,4-9,12,15-17,31H2,1-3H3,(H,32,38)(H,33,39)(H,41,42)/t21-,22+,23+,24+,25+/m1/s1 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid 614.31 46902107 CHEMBL3188512 BXGC0027559 3-Methoxy-4-methylbenzoic acid C9H10O3 CEAVPXDEPGAVDA-UHFFFAOYSA-N COc1cc(ccc1C)C(=O)O InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11) 3-methoxy-4-methylbenzoic acid 166.06 81579 BXGC0027560 Methyl 8B-Omethylrocaglate C29H30O8 OAKWLIZTUWAJDM-IDAMAFBJSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(OC)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC)O)c(OC)cc(c3)OC InChI=1S/C29H30O8/c1-32-19-13-11-18(12-14-19)28-24(17-9-7-6-8-10-17)23(27(31)35-4)26(30)29(28,36-5)25-21(34-3)15-20(33-2)16-22(25)37-28/h6-16,23-24,26,30H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 methyl (1R,2R,3S,3aR,8bS)-1-hydroxy-6,8,8b-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 506.19 21670099 CHEMBL2331812 BXGC0027561 p-Vinylphenolglucoside C14H18O6 UBOROQNWLSDLJF-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C=C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O6/c1-2-8-3-5-9(6-4-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h2-6,10-18H,1,7H2/t10-,11-,12+,13-,14-/m1/s1 (2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 282.11 182338 BXGC0027562 Iristectorigenin A C17H14O7 WRZOUWHPDDOJNR-UHFFFAOYSA-N COc1ccc(cc1O)c1coc2c(c1=O)c(O)c(c(c2)O)OC InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one 330.07 5488781 CHEMBL486825 BXGC0027563 Herprtin C30H32O9 QIGPOXXWELYOSW-UHFFFAOYSA-N OCC1C(COC1c1cc(OC)c2c(c1)c(CO)c(o2)c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O InChI=1S/C30H32O9/c1-35-25-9-16(4-6-23(25)33)8-19-15-38-28(21(19)13-31)18-10-20-22(14-32)29(39-30(20)27(12-18)37-3)17-5-7-24(34)26(11-17)36-2/h4-7,9-12,19,21,28,31-34H,8,13-15H2,1-3H3 4-[[5-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1-benzofuran-5-yl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol 536.2 101890595 BXGC0027564 isaridine A C39H53N5O7 WLYWDCKLTCKHAK-AILSMDFESA-N CC(CC1OC(=O)CCN=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccccc1)C)C(C)C)C InChI=1S/C39H53N5O7/c1-25(2)22-32-38(49)44-21-13-18-30(44)36(47)41-29(23-27-14-9-7-10-15-27)37(48)43(6)34(26(3)4)39(50)42(5)31(24-28-16-11-8-12-17-28)35(46)40-20-19-33(45)51-32/h7-12,14-17,25-26,29-32,34H,13,18-24H2,1-6H3,(H,40,46)(H,41,47)/t29-,30-,31-,3 (10S,13S,16S,19S)-10,16-dibenzyl-11,14-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone 703.39 12111222 CHEMBL388055 BXGC0027565 Deoxyadenosine C10H13N5O3 OLXZPDWKRNYJJZ-RRKCRQDMSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 251.1 13730 3D1 50453912 CHEMBL449329 BXGC0027566 Atractyloside G C21H36O8 LDPAVRBHBSJMIE-JBZYYGELSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@]3([C@@H](C2)C(=C)[C@H]([C@@H](C3)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-10-12-7-11(5-6-21(12,4)8-13(23)15(10)24)20(2,3)29-19-18(27)17(26)16(25)14(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15-,16-,17+,18-,19+,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,6R,7R,8aR)-6,7-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 416.24 101831405 BXGC0027567 amurenoside B C43H48O23 XQSMSRSJNXQHLT-ABYIYZCWSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)O)C)ccc1O InChI=1S/C43H48O23/c1-15-29(50)33(54)36(57)41(60-15)66-40-35(56)31(52)26(14-59-42-39(34(55)30(51)16(2)61-42)64-27(49)9-5-17-4-7-21(46)24(10-17)58-3)63-43(40)65-38-32(53)28-23(48)12-19(44)13-25(28)62-37(38)18-6-8-20(45)22(47)11-18/h4-13,15-16,26,29-31,33-3 [(2R,3R,4R,5R,6S)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphe 932.26 11803929 BXGC0027568 regelinol C31H48O5 SRYDLKHOJXZMCJ-FLUPYHDASA-N COC(=O)[C@@H]1C[C@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)[C@@]1(C)CO)C InChI=1S/C31H48O5/c1-18-19(26(35)36-7)16-24(34)28(3)14-15-30(5)20(25(18)28)8-9-22-27(2)12-11-23(33)29(4,17-32)21(27)10-13-31(22,30)6/h8,18-19,21-22,24-25,32,34H,9-17H2,1-7H3/t18-,19+,21+,22+,24-,25-,27-,28-,29-,30+,31+/m0/s1 methyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate 500.35 163809 BXGC0027569 n.a C64H70O22 LCQUTZLKEGFGBU-QELXBVJJSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(OC)c2C[C@H](OC(=O)C)[C@H](Oc2c(c1OC)[C@@H]1c2ccc(cc2O[C@@H]([C@H]1OC(=O)C)c1cc(OC)c(c(c1)OC)OC)OC)c1cc(OC)c(c(c1)OC)OC)OC(=O)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C64H70O22/c1-30(65)81-49-29-40-57(76-12)52(50-38-19-17-36(68-4)27-41(38)84-55(63(50)82-31(2)66)34-23-45(72-8)60(78-14)46(24-34)73-9)62(80-16)53(58(40)86-54(49)33-21-43(70-6)59(77-13)44(22-33)71-7)51-39-20-18-37(69-5)28-42(39)85-56(64(51)83-32(3)6 1190.44 BXGC0027570 Oxytroflavoside A C34H40O19 YZKBUFGSRKWUHK-PEKSDXLZSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(cc1)O InChI=1S/C34H40O19/c1-13-23(40)26(43)28(45)32(49-13)53-31-27(44)24(41)19(12-48-21(39)11-34(2,46)10-20(37)38)51-33(31)52-30-25(42)22-17(36)8-16(47-3)9-18(22)50-29(30)14-4-6-15(35)7-5-14/h4-9,13,19,23-24,26-28,31-33,35-36,40-41,43-46H,10-12H2,1-3H3,(H,37,38 (3S)-5-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 752.22 60200065 CHEMBL2071417 BXGC0027571 n.a C57H96O29 HDBZMAAUSOVHSN-HWZNYMPNSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C57H96O29/c1-20(19-76-50-43(71)39(67)35(63)22(3)77-50)8-11-57(75)21(2)34-29(86-57)13-26-24-7-6-23-12-28(27(62)14-56(23,5)25(24)9-10-55(26,34)4)78-51-46(74)42(70)47(33(18-61)82-51)83-54-49(85-53-45(73)41(69)37(65)31(16-59)80-53)48(38(66)32(17-60)8 1244.6 BXGC0027572 Neomillinol C20H22O4 UGWHNVINPXBBMX-UHFFFAOYSA-N CC(=C)C(c1cc2CC(COc2cc1O)c1ccc(cc1O)O)C InChI=1S/C20H22O4/c1-11(2)12(3)17-7-13-6-14(10-24-20(13)9-19(17)23)16-5-4-15(21)8-18(16)22/h4-5,7-9,12,14,21-23H,1,6,10H2,2-3H3 4-[7-hydroxy-6-(3-methylbut-3-en-2-yl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol 326.15 10336496 BXGC0027573 octadecyl caffeate C27H44O4 QYVZEPLDLPYECM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)21-19-24-18-20-25(28)26(29)23-24/h18-21,23,28-29H,2-17,22H2,1H3 octadecyl 3-(3,4-dihydroxyphenyl)prop-2-enoate 432.32 71374400 BXGC0027574 Gaudichaudic acid C33H38O8 AGLFUQQNMWKHEY-SAHMEHFESA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c(c1O)CC=C(C)C)O)C InChI=1S/C33H38O8/c1-16(2)8-10-20-25(34)21(11-9-17(3)4)28-24(26(20)35)27(36)22-14-19-15-23-31(6,7)41-32(29(19)37,33(22,23)40-28)13-12-18(5)30(38)39/h8-9,12,14,19,23,34-35H,10-11,13,15H2,1-7H3,(H,38,39)/b18-12-/t19-,23+,32+,33-/m1/s1 562.26 101389902 BXGC0027575 3'-O-Methyl-5'-Methoxydiplacone C27H32O7 UPBJEHBYZUPVDF-JUALLIRVSA-N COc1cc(cc(c1O)OC)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-22-25(26(18)30)20(29)14-21(34-22)17-11-23(32-4)27(31)24(12-17)33-5/h7,9,11-13,21,28,30-31H,6,8,10,14H2,1-5H3/b16-9+/t21-/m0/s1 (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one 468.21 24854123 CHEMBL463842 BXGC0027576 Artemidin C13H12O2 DHKBMMCQVXFEJY-XVNBXDOJSA-N CC/C=C/c1cc2ccccc2c(=O)o1 InChI=1S/C13H12O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h3-9H,2H2,1H3/b7-3+ 3-[(E)-but-1-enyl]isochromen-1-one 200.08 5945155 CHEMBL477123 BXGC0027577 5-Phenyltridecane C19H32 MZTIRLOLMGVVEK-UHFFFAOYSA-N CCCCCCCCC(c1ccccc1)CCCC InChI=1S/C19H32/c1-3-5-7-8-9-11-15-18(14-6-4-2)19-16-12-10-13-17-19/h10,12-13,16-18H,3-9,11,14-15H2,1-2H3 tridecan-5-ylbenzene 260.25 20633 BXGC0027578 3beta-Hydroxysandara copimaric acid C20H30O3 ZPZXDIXYWKXDHN-QPETXNMOSA-N C=C[C@@]1(C)CCC2C(=C1)CCC1[C@]2(C)CC[C@@H]([C@@]1(C)C(=O)O)O InChI=1S/C20H30O3/c1-5-18(2)10-8-14-13(12-18)6-7-15-19(14,3)11-9-16(21)20(15,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14?,15?,16-,18-,19+,20-/m0/s1 (1S,2S,4aR,7R)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 318.22 5318337 BXGC0027579 n.a C25H36O5 LMKIKXBJEVOGLH-HDQBBZGBSA-N CC(=CC(=O)O[C@@H]1CC[C@H]2[C@]([C@H]1C)(C)C[C@@H](C(=O)[C@@H]2OC(=O)C=C(C)C)C(=C)C)C InChI=1S/C25H36O5/c1-14(2)11-21(26)29-20-10-9-19-24(30-22(27)12-15(3)4)23(28)18(16(5)6)13-25(19,8)17(20)7/h11-12,17-20,24H,5,9-10,13H2,1-4,6-8H3/t17-,18+,19+,20+,24+,25+/m0/s1 416.26 BXGC0027580 n.a C9H8O3 AXMVYSVVTMKQSL-UPHRSURJSA-N O=C/C=C\c1ccc(c(c1)O)O InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1- 164.05 131468559 BXGC0027581 AKOS026674255 C42H72O13 RWXIFXNRCLMQCD-BDPUQZQKSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@H](O)[C@@H]3[C@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23-,24+,25+,26?,27?,28+ (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3R,8R,10R,12S,13S,14S,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymeth 784.5 118705164 BXGC0027582 Gypenoside XXXVII C53H88O22 UGIKZMWOSDBHLC-STERGLDMSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H88O22/c1-24(2)9-8-15-52(7,75-47-43(67)39(63)37(61)30(72-47)22-69-45-41(65)34(58)27(57)21-68-45)26-12-16-50(5)25(26)10-11-32-51(50,6)17-13-31-49(3,4)33(14-18-53(31,32)23-56)73-48-44(40(64)36(60)29(20-55)71-48)74-46-42(66)38(62)35(59)28(19-54)7 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymeth 1076.58 11968582 BXGC0027583 dihydroartemisinin C15H24O5 BJDCWCLMFKKGEE-UHFFFAOYSA-N OC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3 284.16 540327 CHEMBL600715 BXGC0027584 (6Z,9Z,12Z,15Z)-6,9,12,15-Henicosatetrene C21H36 CVBGPGIEPHKALM-MAZCIEHSSA-N CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C21H36/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21H2,1-2H3/b13-11-,14-12-,19-17-,20-18- (6Z,9Z,12Z,15Z)-henicosa-6,9,12,15-tetraene 288.28 21629433 BXGC0027585 Elaidic acid C18H34O2 ZQPPMHVWECSIRJ-HIOWUFTPSA-N CCCC(C(C(CC/C=C\CC(CCCCC(C(=O)O)[2H])[2H])([2H])[2H])[2H])([2H])[2H] InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i4D2,5D,6D2,12D,17D (Z)-2,7,13,13,14,15,15-heptadeuteriooctadec-9-enoic acid 282.26 10755888 BXGC0027586 Ergosterin C28H44O DNVPQKQSNYMLRS-NBEWGGKZSA-N O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)C1)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22+,24-,25+,26+,27+,28-/m1/s1 (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 396.34 7067893 CHEMBL222608 BXGC0027587 lycoperoside F C58H95NO29 VSQBWNYALURFOT-YIDLYIHNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)NC[C@H](C[C@H]3OC(=O)C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@ InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49( 1269.6 21577181 BXGC0027588 n.a C26H30O7 MAYJEFRPIKEYBL-CLQOJIOFSA-N O=C1C=C[C@@]2([C@@H](C(O1)(C)C)CC(=O)[C@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16-,19+,20-,23+,24+,25-,26-/m1/s1 454.2 BXGC0027589 Bacopaside N1 C42H68O14 SVQXVHMYGCMXPS-MKDZWUQGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C42H68O14/c1-20(2)14-21-15-40(7,50)34-22-8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,6)41(22)18-42(34,56-21)51-19-41)54-36-32(49)33(29(46)24(17-44)53-36)55-35-31(48)30(47)28(45)23(16-43)52-35/h14,21-36,43-50H,8-13,15-19H2,1-7H3/t21-,22+,23+,24+ 796.46 11949626 BXGC0027590 n.a C25H20O6 AIWFCANTYRMORD-MRXNPFEDSA-N C=C[C@@H](c1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O)c1ccc(c(c1)OC)O InChI=1S/C25H20O6/c1-3-16(15-9-10-17(26)22(11-15)30-2)23-18(27)12-19(28)24-20(29)13-21(31-25(23)24)14-7-5-4-6-8-14/h3-13,16,26-28H,1H2,2H3/t16-/m1/s1 5,7-dihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-2-phenylchromen-4-one 416.13 46210885 CHEMBL1096949 BXGC0027591 Mavacurine C20H25N2O HFLUPWJGJPYITM-BDGWCCHCSA-N OC[C@H]1C2CC3c4n1c1ccccc1c4CC[N+]3(C/C/2=C/C)C InChI=1S/C20H25N2O/c1-3-13-11-22(2)9-8-15-14-6-4-5-7-17(14)21-18(12-23)16(13)10-19(22)20(15)21/h3-7,16,18-19,23H,8-12H2,1-2H3/q+1/b13-3-/t16?,18-,19?,22?/m0/s1 309.2 5319313 BXGC0027592 pulchellamine A C19H26N2O7 YEGRITYHHMCDPK-DNTBNWOGSA-N OC(=N)C[C@@H](C(=O)O)NC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O InChI=1S/C19H26N2O7/c1-7-3-13(23)16-10(6-21-11(18(25)26)5-14(20)24)19(27)28-17(16)15-8(2)12(22)4-9(7)15/h9-13,15-17,21-23H,1-6H2,(H2,20,24)(H,25,26)/t9-,10-,11-,12-,13-,15-,16+,17+/m0/s1 (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-4-amino-4-oxobutanoic acid 394.17 24862587 CHEMBL464500 BXGC0027593 Agallochin A C20H33ClO3 WUVFQBDFNUJWIH-RUOLKGTKSA-N ClC[C@H]([C@@]1(C)CC[C@@H]2[C@](O1)(C)CC[C@H]1[C@@]2(C)CCC(=O)C1(C)C)O InChI=1S/C20H33ClO3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)22)7-11-20(5,24-19)16(23)12-21/h13-14,16,23H,6-12H2,1-5H3/t13-,14+,16-,18-,19+,20-/m1/s1 (3R,4aS,6aS,10aR,10bS)-3-[(1S)-2-chloro-1-hydroxyethyl]-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one 356.21 637826 BXGC0027594 10-Deoxygeniposidic acid C16H22O9 HOKQPTUPMSNUAF-OGJQONSISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 (1S,4aS,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 358.13 443353 BXGC0027595 lombricine C6H15N4O6P GSDBGCKBBJVPNC-BYPYZUCNSA-N NC(=N)NCCOP(=O)(OC[C@@H](C(=O)O)N)O InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 (2S)-2-azaniumyl-3-[2-(diaminomethylideneazaniumyl)ethoxy-oxidophosphoryl]oxypropanoate 270.07 159847 BXGC0027596 16beta-Hydroxy-18beta-H-oleanolic acid-28-O-beta-D-glucopyranoside C36H58O9 VUBCDVLKKVVOTB-ORVHFINVSA-N OC[C@H]1O[C@@H](OC(=O)C23CCC(CC3C3=CCC4[C@@](C3(CC2O)C)(C)CCC2[C@]4(C)CCC(C2(C)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-31(2)14-15-36(30(43)45-29-28(42)27(41)26(40)21(18-37)44-29)20(16-31)19-8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-34(23,6)35(19,7)17-25(36)39/h8,20-29,37-42H,9-18H2,1-7H3/t20?,21-,22?,23?,24?,25?,26-,27+,28-,29+,33+,34-,35?,36?/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6bR,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 634.41 6325375 BXGC0027597 Sophonorol F C27H32O7 CXAXZPWQRPXPGL-HHHXNRCGSA-N COc1cc(O)c2c(c1CC=C(C)C)OC[C@@](C2=O)(O)c1ccc(c(c1OC)CC=C(C)C)O InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)12-11-19(24(17)33-6)27(31)14-34-25-18(10-8-16(3)4)22(32-5)13-21(29)23(25)26(27)30/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3/t27-/m1/s1 (3S)-3,5-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-methoxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one 468.21 44233682 CHEMBL558301 BXGC0027598 Chrysoeriol-7-apio-glucoside C27H30O15 GYQQQCVFOLKXGH-VEIPTCAHSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-7,19,21-26,28-31,33-36H,8-10H2,1H3/t19-,21-,22+,23-,24+,25+,26+,27-/m1/s1 7-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 594.16 10031394 BXGC0027599 Clauraila B C18H17NO2 DOPPWRJNMKMWAZ-UHFFFAOYSA-N Cc1cc2c(c3c1OC(C)(C)C=C3)[nH]c1c2cccc1O InChI=1S/C18H17NO2/c1-10-9-13-11-5-4-6-14(20)16(11)19-15(13)12-7-8-18(2,3)21-17(10)12/h4-9,19-20H,1-3H3 279.13 51039826 CHEMBL1689796 BXGC0027600 Atropine C17H23NO3 RKUNBYITZUJHSG-PJPHBNEVSA-N OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16? [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate 289.17 174174 200229 BXGC0027601 n.a C17H14O6 YKKRORBKPQKKQA-UHFFFAOYSA-O COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1C)O InChI=1S/C17H14O6/c1-8-3-11-12(19)6-10(18)7-14(11)23-17(8)9-4-13(20)16(21)15(5-9)22-2/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1 316.09 BXGC0027602 2,6-dimethoxy-4-(3-methoxyphenethyl)phenol C17H20O4 PHWXLXPIQUQYHN-UHFFFAOYSA-N COc1cccc(c1)CCc1cc(OC)c(c(c1)OC)O InChI=1S/C17H20O4/c1-19-14-6-4-5-12(9-14)7-8-13-10-15(20-2)17(18)16(11-13)21-3/h4-6,9-11,18H,7-8H2,1-3H3 288.14 85830339 BXGC0027603 Leptinidine C27H43NO2 RFIYLZGMGGONQR-QFJXAUAASA-N C[C@H]1C[C@H](O)[C@H]2N(C1)[C@H]1C[C@@H]3[C@]([C@H]1[C@@H]2C)(C)CC[C@H]1[C@H]3CC=C2[C@]1(C)CC[C@@H](C2)O InChI=1S/C27H43NO2/c1-15-11-23(30)25-16(2)24-22(28(25)14-15)13-21-19-6-5-17-12-18(29)7-9-26(17,3)20(19)8-10-27(21,24)4/h5,15-16,18-25,29-30H,6-14H2,1-4H3/t15-,16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 413.33 185580 BXGC0027604 LYCERNUIC KETONE B C31H48O6 WWVFRAVFOHSRSP-XGQBDARESA-N COC(=O)[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC(=O)[C@@H]3[C@]2(C)CC[C@H]([C@]3(C)CO)O)C1)C)C InChI=1S/C31H48O6/c1-27-12-9-22-29(3,14-11-24(35)31(22,5)26(36)37-6)21(27)8-7-19-18(16-27)15-20(33)25-28(19,2)13-10-23(34)30(25,4)17-32/h15,19,21-25,32,34-35H,7-14,16-17H2,1-6H3/t19-,21-,22+,23+,24+,25+,27-,28+,29+,30-,31+/m0/s1 516.35 11016742 CHEMBL508470 BXGC0027605 Clethroidoside E C55H90O22 KEJKWEZYXBTIOG-AAALSCGBSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C InChI=1S/C55H90O22/c1-24-34(59)38(63)41(66)45(71-24)77-44-40(65)35(60)26(20-56)72-48(44)74-28-22-69-47(43(37(28)62)76-46-42(67)39(64)36(61)27(73-46)21-68-25(2)57)75-33-12-13-51(7)29(50(33,5)6)10-14-52(8)30(51)11-15-55-31-18-49(3,4)16-17-54(31,23-70-55)32( 1102.59 56598063 CHEMBL1927850 BXGC0027606 n.a C12H20O ZBACDSGBJUIJGT-TUAOUCFPSA-N C=C1CCCC[C@@H]2[C@H]1CC[C@]2(C)O InChI=1S/C12H20O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h10-11,13H,1,3-8H2,2H3/t10-,11+,12-/m0/s1 180.15 BXGC0027607 (6S,10R)-6,10,14-trimethylpentadecan-2-one C18H36O WHWDWIHXSPCOKZ-SJORKVTESA-N C[C@H](CCCC(C)C)CCC[C@@H](CCCC(=O)C)C InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3/t16-,17+/m1/s1 (6S,10R)-6,10,14-trimethylpentadecan-2-one 268.28 1810796 BXGC0027608 Rubiarbonol B C30H50O3 PZBGHZIQCYOWLL-YMHFVTRVSA-N O[C@H]1C[C@@H]2[C@](C3=CC[C@]4([C@@]([C@H]13)(C)CC[C@@]1([C@@H]4[C@H](O)C[C@H]1C(C)C)C)C)(C)CC[C@@H](C2(C)C)O InChI=1S/C30H50O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-25,31-33H,10-16H2,1-8H3/t19-,20-,21+,22-,23-,24-,25-,27+,28-,29-,30+/m0/s1 (1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol 458.38 12019474 CHEMBL484022 BXGC0027609 (R)-2,3-Dihydro-7-(beta-D-glucopyranosyloxy)-2-[4-(beta-D-glucopyranosyloxy)phenyl]-4H-1-benzopyran-4-one C27H32O14 UCUBMAVPVJYHIR-MGAYBOGDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2/t16-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 (2R)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 580.18 101049442 BXGC0027610 Furanofukinol C15H22O3 JWKRZHJQYDUUNQ-GLRJYAJPSA-N O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](O)c1c(C2)occ1C InChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3/t9-,10+,11-,14+,15+/m0/s1 (4S,4aS,5R,6S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol 250.16 21602832 BXGC0027611 1-Hydroxytaxinine C35H42O10 VBLNERPSGWCFQJ-NINUBRFRSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(C(=O)C[C@]1(O)C2(C)C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C35H42O10/c1-19-25(39)18-35(41)31(43-22(4)37)29-20(2)26(45-27(40)15-14-24-12-10-9-11-13-24)16-17-34(29,8)32(44-23(5)38)30(42-21(3)36)28(19)33(35,6)7/h9-15,26,29-32,41H,2,16-18H2,1,3-8H3/b15-14+/t26-,29-,30+,31-,32-,34+,35+/m0/s1 622.28 5315909 CHEMBL128197 BXGC0027612 Decurrenside D C16H18O8 DSTUYTPBURYTNI-GUYIQFIESA-N COC(=O)[C@@]1(O)C[C@H]2O[C@@H]([C@@H](O1)[C@H]2O)COC(=O)c1ccccc1 InChI=1S/C16H18O8/c1-21-15(19)16(20)7-10-12(17)13(24-16)11(23-10)8-22-14(18)9-5-3-2-4-6-9/h2-6,10-13,17,20H,7-8H2,1H3/t10-,11-,12+,13-,16-/m1/s1 methyl (1R,3R,5S,6R,8S)-6-(benzoyloxymethyl)-3,8-dihydroxy-4,7-dioxabicyclo[3.2.1]octane-3-carboxylate 338.1 57333159 BXGC0027613 gamma,3,5-Trimethyl-6-benzofuranbutanal C15H18O2 ITYICJYSWKRJCU-SNVBAGLBSA-N O=CCC[C@H](c1cc2occ(c2cc1C)C)C InChI=1S/C15H18O2/c1-10(5-4-6-16)13-8-15-14(7-11(13)2)12(3)9-17-15/h6-10H,4-5H2,1-3H3/t10-/m1/s1 (4R)-4-(3,5-dimethyl-1-benzofuran-6-yl)pentanal 230.13 44445653 CHEMBL250879 BXGC0027614 4-O-Methyl sappanol C17H18O6 HHDPKXQKOWHDNA-UHFFFAOYSA-N COC1c2ccc(cc2OCC1(O)Cc1ccc(c(c1)O)O)O InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3 3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol 318.11 5319633 BXGC0027615 n.a C25H22O10 BMLIIPOXVWESJG-UQYBRFATSA-N OC[C@H]1c2cc(cc(c2O[C@@H]1c1ccc(c(c1)OC)O)O)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22-,23+,24-/m0/s1 482.12 BXGC0027616 Polygonimitin B C21H22O9 WMAOOSUVFZELAH-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)cc(c(c2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c1-8-3-11-12(4-9(8)2)28-13-5-10(23)6-14(16(13)17(11)24)29-21-20(27)19(26)18(25)15(7-22)30-21/h3-6,15,18-23,25-27H,7H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1 3-hydroxy-6,7-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 418.13 5316774 BXGC0027617 Yuccagenin C27H42O4 ORXKASWXOVPKDV-UBWBUNFISA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1 430.31 3083608 BXGC0027618 Proximadiol C15H28O2 LKKDASYGWYYFIK-GBOPCIDUSA-N CC([C@@H]1CC[C@@]2([C@@H](C1)[C@@](C)(O)CCC2)C)(O)C InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15+/m1/s1 (1S,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 240.21 11184061 BXGC0027619 [1,3,3abeta,4,5,6abeta,7,7aalpha,10,11,11a,11balpha-Dodecahydro-1beta,2alpha,3abeta,4beta,11beta-pentahydroxy-3,8,11abeta-trimethyl-5-oxo-2H-3beta,11cbeta-(epoxymethano)phenanthro[10,1-bc]pyran-10alpha-yl]beta-D-glucopyranoside C26H38O14 GLBAPTKVDVXEGQ-INLJEDTESA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@]5([C@@]2([C@@H](C3)OC(=O)[C@@H]5O)CO4)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H38O14/c1-8-4-10(38-22-15(30)14(29)13(28)11(6-27)39-22)18(32)23(2)9(8)5-12-25-7-37-24(3,19(33)16(31)17(23)25)26(25,36)20(34)21(35)40-12/h4,9-20,22,27-34,36H,5-7H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17+,18+,19-,20-,22+,23-,24+,25+,26+/m0/s1 574.23 101273517 BXGC0027620 Melazolide A C11H16O4 LXPGLWRCFAPCPH-RNSXUZJQSA-N OC[C@]12C=C[C@H](C([C@@H]2CC(=O)O1)(C)C)O InChI=1S/C11H16O4/c1-10(2)7-5-9(14)15-11(7,6-12)4-3-8(10)13/h3-4,7-8,12-13H,5-6H2,1-2H3/t7-,8+,11-/m0/s1 (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one 212.1 5319335 BXGC0027621 (3Beta,24R)-Stigmasta-5,28-Diene-3,24-Diol C29H48O2 OPGVEUGCNGNPSX-MEBFPAKGSA-N C=C[C@](C(C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 428.37 14161396 50041410 CHEMBL524098 BXGC0027622 (2beta)-3beta-Acetoxy-5,7-dihydroxyflavanone C17H14O6 BJYHZSNSMVEQEH-IRXDYDNUSA-N CC(=O)O[C@@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1 InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17-/m0/s1 [(2S,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate 314.08 100914185 BXGC0027623 AndrographidineE C24H26O11 KJWPVIVMWLREST-UKMCQSRUSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccccc2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O11/c1-30-13-7-5-4-6-11(13)14-8-12(26)18-15(9-16(31-2)22(32-3)23(18)33-14)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3/t17-,19-,20+,21-,24-/m1/s1 7,8-dimethoxy-2-(2-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 490.15 5318498 BXGC0027624 Grevillol C20H32O4 ZQEUSILVHHMGIF-UHFFFAOYSA-N CCCCCCCCCCCCCc1c(O)cc(cc1C(=O)O)O InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(20(23)24)14-16(21)15-19(17)22/h14-15,21-22H,2-13H2,1H3,(H,23,24) 3,5-dihydroxy-2-tridecylbenzoic acid 336.23 14462118 CHEMBL520177 BXGC0027625 Lariciresinol C20H24O6 MHXCIKYXNYCMHY-NODKNVJMSA-N OCC1C(CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14?,15?,20-/m1/s1 4-[[(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol 360.16 10406218 BXGC0027626 n.a C45H53NO14 DBXFAPJCZABTDR-MSZINOGESA-N C/C=C(/C(=N[C@@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)\C InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3, 831.35 BXGC0027627 Stearate C18H36O2 QIQXTHQIDYTFRH-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1 octadecanoate 283.26 3033836 BXGC0027628 Hierochin A C20H22O6 VHVQTNBRDOVOOA-GWKPYITFSA-N COC/C=C/c1cc(O)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-24-7-3-4-12-8-14-15(11-21)19(26-20(14)17(23)9-12)13-5-6-16(22)18(10-13)25-2/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-7-ol 358.14 10089764 CHEMBL591727 BXGC0027629 cis-3,6,9,12,15-heneicosapentaene C21H34 WVVMNHZOUMNOLT-LOYOHVQTSA-N CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC InChI=1S/C21H34/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20H,3-4,6,8-10,15-16,21H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18- (3Z,6Z,9Z,12Z,15Z)-henicosa-3,6,9,12,15-pentaene 286.27 91750519 BXGC0027630 Atropine acetate C19H25NO4 FFTQFHULPHYOIS-UHFFFAOYSA-N CC(=O)OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C InChI=1S/C19H25NO4/c1-13(21)23-12-18(14-6-4-3-5-7-14)19(22)24-17-10-15-8-9-16(11-17)20(15)2/h3-7,15-18H,8-12H2,1-2H3 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-acetyloxy-2-phenylpropanoate 331.18 15558241 BXGC0027631 n.a C22H27NO2 IGUCTCVEGLLNKR-OJNWMMNJSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@@]23C1=CC[C@@H]2[C@@H](N(C3=O)C)C)C InChI=1S/C22H27NO2/c1-13-17-6-7-19-16-5-4-14-12-15(24)8-10-21(14,2)18(16)9-11-22(17,19)20(25)23(13)3/h7-8,10,12-13,16-18H,4-6,9,11H2,1-3H3/t13-,16+,17+,18-,21-,22-/m0/s1 337.2 BXGC0027632 5,6-dehydroeurycomalactone C19H22O6 PKCDREAJEQQORV-FMXIYLAGSA-N O=C1C=C(C)C2=CC(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C InChI=1S/C19H22O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5-6,8,12-16,22-23H,1-4H3/t8-,12-,13+,14-,15-,16-,18+,19+/m1/s1 346.14 15173195 CHEMBL1081240 BXGC0027633 Palatinose C12H22O11 PVXPPJIGRGXGCY-WYKPYMSJSA-N OCC1O[C@H](OC[C@H]2O[C@](C([C@H]2O)O)(O)CO)C([C@@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4?,5-,6-,7+,8-,9?,10?,11+,12-/m1/s1 (3S,4R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol 342.12 16218587 BXGC0027634 2,3-Dihydro-2beta-[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]-3beta-(hydroxymethyl)-5-(3-hydroxypropyl)benzofuran-7-ol C25H32O11 FQDMAUIPHMDBJV-JORXNSFBSA-N OCCCc1cc(O)c2c(c1)[C@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H32O11/c1-33-18-9-13(4-5-17(18)34-25-22(32)21(31)20(30)19(11-28)35-25)23-15(10-27)14-7-12(3-2-6-26)8-16(29)24(14)36-23/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3/t15-,19+,20+,21-,22+,23-,25+/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 508.19 101992983 BXGC0027635 damulin A C42H70O13 BMSPHMYCTYOUPF-SNVBIOCGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C/CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O13/c1-20(2)10-9-11-21(3)22-12-14-42(8)29(22)23(45)16-28-40(6)17-24(46)36(39(4,5)27(40)13-15-41(28,42)7)55-38-35(33(50)31(48)26(19-44)53-38)54-37-34(51)32(49)30(47)25(18-43)52-37/h10-11,22-38,43-51H,9,12-19H2,1-8H3/b21-11+/t22-,23-,24-,25-, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hyd 782.48 57393857 CHEMBL1915128 BXGC0027636 triptocallic acid D C30H48O4 JTBGJQZJEYVBJZ-SXKKXCELSA-N O[C@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,23-,26-,27+,28-,29+,30+/m0/s1 (2S,4S,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 472.36 44575705 CHEMBL520845 BXGC0027637 3,5-dicaffeoylquinic acid C25H24O12 KRZBCHWVBQOTNZ-RDJMKVHDSA-N O=C(O[C@@H]1CC(O)(C[C@H](C1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1 (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid 516.13 6474310 CHEMBL4289566 BXGC0027638 triptexanthoside C C21H22O12 MQLIUXPJHVQKKI-UVPJDIOGSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2O)c(=O)c2c(o3)c(OC)c(cc2O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c1-29-10-5-7(23)12-16(26)13-8(31-20(12)19(10)30-2)3-4-9(14(13)24)32-21-18(28)17(27)15(25)11(6-22)33-21/h3-5,11,15,17-18,21-25,27-28H,6H2,1-2H3/t11-,15-,17+,18-,21-/m1/s1 1,8-dihydroxy-5,6-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 466.11 10552156 CHEMBL466536 BXGC0027639 sanggenon A C25H24O7 GPSKVSZZHKDRDQ-UHFFFAOYSA-N CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c1c(c2)OC(C=C1)(C)C)ccc(c3)O)C InChI=1S/C25H24O7/c1-13(2)7-10-24-22(28)20-19(12-17-15(21(20)27)8-9-23(3,4)30-17)32-25(24,29)16-6-5-14(26)11-18(16)31-24/h5-9,11-12,26-27,29H,10H2,1-4H3 436.15 10342974 CHEMBL1517104 BXGC0027640 (4bR,8aR)-4b,5,6,7,8,8a-Hexahydro-4-hydroxy-2-isopropyl-4b,8,8-trimethylphenanthrene-3,9-dione C20H26O3 FNNZMRSRVYUVQT-QUCCMNQESA-N CC(C1=CC2=CC(=O)[C@H]3[C@@](C2=C(C1=O)O)(C)CCCC3(C)C)C InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m1/s1 (4bR,8aR)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione 314.19 667519 BXGC0027641 Piloselloidal C20H22O4 ASBKVAWLDVJWDU-GXDHUFHOSA-N O=Cc1cccc2c1c(O)c(c(=O)o2)C/C=C(/CCC=C(C)C)\C InChI=1S/C20H22O4/c1-13(2)6-4-7-14(3)10-11-16-19(22)18-15(12-21)8-5-9-17(18)24-20(16)23/h5-6,8-10,12,22H,4,7,11H2,1-3H3/b14-10+ 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-oxochromene-5-carbaldehyde 326.15 54714263 BXGC0027642 Kudinoside C C53H84O23 OKFRAIRVSPMCCP-KOBUFGSOSA-N OC[C@H]1OC(O[C@H]2[C@@H](O)COC(C2O[C@@H]2O[C@@H](C)C([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)C3=C4C5(CCC23C)CCC([C@@]4(C)O)(OC5=O)C)C)C)C([C@H](C1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O InChI=1S/C53H84O23/c1-21-30(58)33(61)36(64)42(69-21)75-40-38(73-45-39(35(63)32(60)25(19-55)71-45)74-43-37(65)34(62)31(59)24(18-54)70-43)23(57)20-68-44(40)72-28-10-11-48(4)26(47(28,2)3)9-12-49(5)27(48)17-22(56)29-41-52(8,67)51(7)14-16-53(41,46(66)76-51)15- 1088.54 5318858 BXGC0027643 Angelitriol C15H18O6 PCSZTTAMZGNQNB-KGLIPLIRSA-N COc1cc2oc(=O)ccc2cc1[C@H]([C@@H](C(O)(C)C)O)O InChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14+/m1/s1 7-methoxy-6-[(1R,2S)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one 294.11 10017318 BXGC0027644 2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One C27H30O15 MGYBYJXAXUBTQF-FOBVWLSUSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 10461109 94850 CHEMBL1714943 BXGC0027645 Elatine C38H50N2O10 KOWWOODYPWDWOJ-HKFSVECXSA-N CCN1C[C@@]2(CCC([C@]34C1[C@@]1(OCO[C@@]51C1C4C[C@@H](C1OC)C(C5)OC)C(C23)OC)OC)COC(=O)c1ccccc1N1C(=O)CC(C1=O)C InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23?,25?,2 694.35 42622686 BXGC0027646 6,4'-dihydroxy-7-methoxyflavanone C16H14O5 XQZKTABHCQFBQV-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2cc1O)c1ccc(cc1)O InChI=1S/C16H14O5/c1-20-16-8-15-11(6-13(16)19)12(18)7-14(21-15)9-2-4-10(17)5-3-9/h2-6,8,14,17,19H,7H2,1H3/t14-/m0/s1 (2S)-6-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 286.08 25181514 CHEMBL2397754 BXGC0027647 Swerilactone O C13H12O3 RINHRISDQZMBAU-AATRIKPKSA-N CC(=O)/C=C/c1cccc2c1CCOC2=O InChI=1S/C13H12O3/c1-9(14)5-6-10-3-2-4-12-11(10)7-8-16-13(12)15/h2-6H,7-8H2,1H3/b6-5+ 5-[(E)-3-oxobut-1-enyl]-3,4-dihydroisochromen-1-one 216.08 53494395 CHEMBL1817922 BXGC0027648 capillarin isovalerate C18H18O4 VOVINARUPGPNJR-UHFFFAOYSA-N CC(CC(=O)OCC#CCc1cc2ccccc2c(=O)o1)C InChI=1S/C18H18O4/c1-13(2)11-17(19)21-10-6-5-8-15-12-14-7-3-4-9-16(14)18(20)22-15/h3-4,7,9,12-13H,8,10-11H2,1-2H3 4-(1-oxoisochromen-3-yl)but-2-ynyl 3-methylbutanoate 298.12 11289514 CHEMBL479331 BXGC0027649 2-(4-Hydroxyphenyl)-5,7-dihydroxy-8-[(beta-D-glucopyranuronosyl)oxy]-4H-1-benzopyran-4-one C21H18O12 FBDUYUDFMFZSDJ-ZUGPOPFOSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c(cc2O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)17(18(13)31-12)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-23,25-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 462.08 14332450 CHEMBL462705 BXGC0027650 n.a C59H74O34 RBDGQGODXLAGGU-BOMQZWRRSA-N OC[C@@H]1O[C@@]([C@@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@@H](COC(=O)C)[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)OC(=O InChI=1S/C59H74O34/c1-25(64)81-23-37-50(87-39(68)16-12-27-10-14-30(66)32(18-27)80-3)51(89-57-48(77)45(74)49(36(22-63)85-57)88-55-46(75)43(72)40(69)33(19-60)83-55)52(90-56-47(76)44(73)41(70)34(20-61)84-56)58(86-37)93-59(24-82-38(67)15-11-26-9-13-29(65)31(1 1326.41 BXGC0027651 Methyl 2,4-dimethoxy-6-methylbenzoate C11H14O4 QCEODMDPMRZZDI-UHFFFAOYSA-N COc1cc(C)c(c(c1)OC)C(=O)OC InChI=1S/C11H14O4/c1-7-5-8(13-2)6-9(14-3)10(7)11(12)15-4/h5-6H,1-4H3 methyl 2,4-dimethoxy-6-methylbenzoate 210.09 601782 BXGC0027652 Sweroside aglycone C10H12O4 HBAKFDGYROBYSH-BKPPORCPSA-N O[C@@H]1OC=C2[C@H]([C@H]1C=C)CCOC2=O InChI=1S/C10H12O4/c1-2-6-7-3-4-13-10(12)8(7)5-14-9(6)11/h2,5-7,9,11H,1,3-4H2/t6-,7+,9-/m1/s1 (3R,4R,4aS)-4-ethenyl-3-hydroxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one 196.07 203797 BXGC0027653 n.a C29H42O9 QITDIWRKOXBKAM-OTYZZOGJSA-N O=C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17+,18+,19-,20+,21-,23-,24-,25-,26-,27-,28-,29+/m1/s1 534.28 BXGC0027654 3-O-Acetylhamayne C18H19NO5 NWAYYOQRSAEORM-JUKXBJQTSA-N CC(=O)O[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18-/m0/s1 329.13 443671 BXGC0027655 Arundarine C24H28N4O YWSNCWVMQPGFQY-UHFFFAOYSA-N CN(CCc1cn(c2c1cccc2)c1c(O)ccc2c1c1CCN(Cc1[nH]2)C)C InChI=1S/C24H28N4O/c1-26(2)12-10-16-14-28(21-7-5-4-6-17(16)21)24-22(29)9-8-19-23(24)18-11-13-27(3)15-20(18)25-19/h4-9,14,25,29H,10-13,15H2,1-3H3 5-[3-[2-(dimethylamino)ethyl]indol-1-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol 388.23 12990746 BXGC0027656 Escholtzine C19H17NO4 PGINMPJZCWDQNT-GJZGRUSLSA-N CN1[C@H]2Cc3c([C@@H]1Cc1c2cc2OCOc2c1)cc1c(c3)OCO1 InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1 323.12 12304178 50259677 CHEMBL481839 BXGC0027657 N,N-Dimethyltyramine beta-D-glucoside C16H25NO6 SLOGFBXFUNQVRD-IBEHDNSVSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CCN(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H25NO6/c1-17(2)8-7-10-3-5-11(6-4-10)22-16-15(21)14(20)13(19)12(9-18)23-16/h3-6,12-16,18-21H,7-9H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1 327.17 132572340 BXGC0027658 3-O-(3-Methoxy-4-hydroxycinnamoyl)-beta-D-fructofuranosyl 6-O-(3,4-dihydroxycinnamoyl)-alpha-D-glucopyranoside C31H36O17 BUFMIBZPIZJDBO-USYZRUAHSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C31H36O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(38)46-29-26(40)21(12-32)47-31(29,14-33)48-30-28(42)27(41)25(39)22(45-30)13-44-23(37)8-4-15-2-6-17(34)19(36)10-15/h2-11,21-22,25-30,32-36,39-42H,12-14H2,1H3/b8-4+,9-5+/t21-,22-,25-,26-,27+,28-,29+,30-,3 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 680.2 101414916 BXGC0027659 Congmunoside V C54H88O23 MROYUZKXUGPCPD-WEHHMEJFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1 InChI=1S/C54H88O23/c1-49(2)14-16-54(48(69)77-46-41(68)38(65)34(61)27(21-57)72-46)17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(50(3,4)29(51)10-13-53(30,52)7)74-47-43(76-45-40(67)37(64)33(60)26(20-56)71-45)42(35(62)28(22-58)73-47)75-44-39(66)36(63)32(59)2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-h 1104.57 71307561 CHEMBL2272141 BXGC0027660 bruceantarin C28H30O11 TUKVWIYSWDDKKX-QQHLYMAWSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)c2ccccc2)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C28H30O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,14,16,18-22,30-32H,9-11H2,1-3H3/t14-,16+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1 542.18 3084828 BXGC0027661 4-Hydroxy-3,5-dimethoxyphenyl 6-O-galloyl-beta-D-glucopyranoside C21H24O13 PEDPLRRJVRRGHQ-FKRBRYKNSA-N COc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1O)OC InChI=1S/C21H24O13/c1-30-12-5-9(6-13(31-2)16(12)25)33-21-19(28)18(27)17(26)14(34-21)7-32-20(29)8-3-10(22)15(24)11(23)4-8/h3-6,14,17-19,21-28H,7H2,1-2H3/t14-,17-,18+,19-,21-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 484.12 100916644 BXGC0027662 stilbostemin H 3'-beta-D-glucopyranoside C22H28O8 IELQQKDOYFODON-QMCAAQAGSA-N OC[C@H]1O[C@@H](Oc2cc(CCc3ccc(cc3)OC)cc(c2C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O8/c1-12-16(24)9-14(4-3-13-5-7-15(28-2)8-6-13)10-17(12)29-22-21(27)20(26)19(25)18(11-23)30-22/h5-10,18-27H,3-4,11H2,1-2H3/t18-,19-,20+,21-,22-/m1/s1 420.18 11625932 CHEMBL495844 BXGC0027663 Nordracorhodin C16H12O3 VWNVDXRJGNLURQ-UHFFFAOYSA-N COc1cc(=O)cc2c1ccc(o2)c1ccccc1 InChI=1S/C16H12O3/c1-18-15-9-12(17)10-16-13(15)7-8-14(19-16)11-5-3-2-4-6-11/h2-10H,1H3 5-methoxy-2-phenylchromen-7-one 252.08 610735 CHEMBL486389 BXGC0027664 Miltipolone C19H24O3 QCERTNNJMAPQRG-BXWFABGCSA-N O=c1c(O)cc2c(cc1C)[C@H]1OC[C@]32CCCC([C@@H]3C1)(C)C InChI=1S/C19H24O3/c1-11-7-12-13(8-14(20)17(11)21)19-6-4-5-18(2,3)16(19)9-15(12)22-10-19/h7-8,15-16H,4-6,9-10H2,1-3H3,(H,20,21)/t15-,16-,19-/m0/s1 300.17 10086184 CHEMBL1761193 BXGC0027665 mosin C C35H62O7 QCICHLFBIUXRKT-WOHTVGPXSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32+,33-,34+/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one 594.45 44593341 CHEMBL505178 BXGC0027666 n.a C13H22O3 OOYCGMQJIWHWHA-FZHXTVGLSA-N CC/C=C\C[C@@H]1[C@@H](O)CC[C@H]1CC(=O)OC InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-12,14H,3,6-9H2,1-2H3/b5-4-/t10-,11-,12-/m0/s1 226.16 BXGC0027667 2-Menthene C10H18 WHNGPXQYYRWQAS-UHFFFAOYSA-N CC1CCC(C=C1)C(C)C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3 3-methyl-6-propan-2-ylcyclohexene 138.14 517974 BXGC0027668 n.a C37H46O7 XVOWELIXJGXONF-VBGWXNKUSA-N OCC1=CC[C@@]23[C@@]1(O)[C@@H]1C=C4[C@]3([C@@H](C1)C(O2)(C)C)Oc1c(C4=O)c(O)c(c(c1CC=C(C)C)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C37H46O7/c1-20(2)9-8-10-22(5)12-14-25-30(39)26(13-11-21(3)4)33-29(31(25)40)32(41)27-17-24-18-28-34(6,7)44-35(37(27,28)43-33)16-15-23(19-38)36(24,35)42/h9,11-12,15,17,24,28,38-40,42H,8,10,13-14,16,18-19H2,1-7H3/b22-12+/t24-,28+,35+,36+,37-/m1/s1 602.32 BXGC0027669 n.a C53H90O22 NODILNFGTFIURN-GAAOXUKQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)7 1078.59 BXGC0027670 akagerine C20H24N2O2 LGSDYQBPJKYJCT-UZMQUIQSSA-N C/C=C(\[C@H]1C[C@H](O)n2c3C(C1)N(C)CCc3c1c2cccc1)/C=O InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18?,19+/m1/s1 324.18 11969719 BXGC0027671 deoxyaconitine C34H47NO10 PHASMOUKYDUAOZ-XZDZMDMRSA-N COC[C@]12CC[C@@H](C34[C@@H]2[C@@H](OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@@H]4C[C@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23?,24-,25+,26?,27-,28+,29-,31-,32-,33? 629.32 197019 BXGC0027672 Sphaelactone A C15H22O4 YXXIBSGMPXSYQJ-XHAQVNOJSA-N OC/C/1=C\C[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H](C(=CCC1)C)O InChI=1S/C15H22O4/c1-9-4-3-5-11(8-16)6-7-12-10(2)15(18)19-14(12)13(9)17/h4,6,10,12-14,16-17H,3,5,7-8H2,1-2H3/b9-4?,11-6-/t10-,12+,13+,14+/m0/s1 (3S,3aR,5Z,11R,11aR)-11-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one 266.15 5321427 BXGC0027673 Toonaciliatavarin D C30H50O4 NIFGYDXBCZOSPH-ZXKQILIMSA-N O[C@@H]1C[C@H](COC([C@H]1O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24+,25+,28-,29+,30-/m1/s1 (3S,4R,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethyloxepane-3,4-diol 474.37 70688076 CHEMBL2035084 BXGC0027674 Isomotiol C30H50O LUZUHPHTXSGDDD-PWKXLIGRSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h19-20,23-25,31H,9-18H2,1-8H3/t20-,23+,24-,25+,27-,28-,29-,30+/m1/s1 (3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 426.39 14167345 BXGC0027675 Roxburic acid C30H48O6 OTMKLLGULDKXFS-UHFFFAOYSA-N OC1CC2(C)C(C(C1O)(C)C)CC(C1(C2CC=C2C1(C)CCC1(C2C(C)(O)C(C)CC1)C(=O)O)C)O InChI=1S/C30H48O6/c1-16-10-11-30(24(34)35)13-12-27(5)17(22(30)29(16,7)36)8-9-19-26(4)15-18(31)23(33)25(2,3)20(26)14-21(32)28(19,27)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35) 1,7,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 5321007 BXGC0027676 n.a C46H65N7O10 LJNDDJVXTIZTOA-WYKFPGSISA-N CC(CCCCC[C@@H]1OC(=O)[C@H](Cc2ccc(cc2)O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](N=C([C@H](N=C([C@H]2N(C(=O)[C@H](N=C(C1)O)Cc1ccccc1)CCC2)O)C)O)C(C)C)C InChI=1S/C46H65N7O10/c1-27(2)13-8-6-11-16-33-25-39(56)49-35(23-30-14-9-7-10-15-30)45(61)53-22-12-17-37(53)43(59)48-29(5)41(57)52-40(28(3)4)44(60)50-34(26-38(47)55)42(58)51-36(46(62)63-33)24-31-18-20-32(54)21-19-31/h7,9-10,14-15,18-21,27-29,33-37,40,54H,6, 875.48 BXGC0027677 nardoguaianone K C15H22O2 FTRAYGSWEQETHN-BMIGLBTASA-N C[C@@H]1CC(=O)C2=C1C=C(CC[C@]2(C)O)C(C)C InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4,17)14-12(8-11)10(3)7-13(14)16/h8-10,17H,5-7H2,1-4H3/t10-,15+/m1/s1 (3R,8S)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-2,3,6,7-tetrahydroazulen-1-one 234.16 5320012 BXGC0027678 10-Hydroxyliriodenine C17H9NO4 BCIADXOEPDQMOD-UHFFFAOYSA-N Oc1ccc2c(c1)c1c3OCOc3cc3c1c(C2=O)ncc3 InChI=1S/C17H9NO4/c19-9-1-2-10-11(6-9)14-13-8(3-4-18-15(13)16(10)20)5-12-17(14)22-7-21-12/h1-6,19H,7H2 291.05 11779019 CHEMBL499126 BXGC0027679 4-O-beta-Glucopyranosyl-cis-coumaric acid C15H18O8 LJFYQZQUAULRDF-LSSWKVNRSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C\C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13+,14-,15-/m1/s1 (Z)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 326.1 10604651 CHEMBL3899593 BXGC0027680 physalin L C28H32O10 CUSXWWXXAPEFHY-JCKMOMEFSA-N O[C@@H]1C=C2C=CCC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@@]3(CC2)O)OC(=O)[C@H]1C)C InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19-,23-,24+,25+,26-,27-,28+/m1/s1 528.2 71307570 BXGC0027681 Isomaltulose C12H22O11 PVXPPJIGRGXGCY-GPDQRRLHSA-N OC[C@H]1O[C@H](OC[C@H]2OC([C@H](C2O)O)(O)CO)C([C@H](C1O)O)O InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6?,7?,8+,9?,10+,11+,12?/m1/s1 (2R,4S,6S)-2-(hydroxymethyl)-6-[[(2R,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol 342.12 93971 BXGC0027682 n.a C22H20O10 DKQCCDMPFPKSEP-CRSIVXOJSA-N CC(=O)O[C@H]1C[C@H](C)O[C@@]2([C@H]1O)O[C@H]1CC(=O)O[C@H]1C1=C2C(=O)c2c(C1=O)cccc2O InChI=1S/C22H20O10/c1-8-6-13(29-9(2)23)21(28)22(31-8)17-16(20-12(32-22)7-14(25)30-20)18(26)10-4-3-5-11(24)15(10)19(17)27/h3-5,8,12-13,20-21,24,28H,6-7H2,1-2H3/t8-,12-,13-,20+,21-,22+/m0/s1 444.11 BXGC0027683 15-Isopimaren-3beta,8beta-diol C20H34O2 UIVFXGICZLHPQO-CJEFFJQMSA-N C=C[C@@]1(C)CC[C@H]2[C@@](C1)(O)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C20H34O2/c1-6-18(4)10-7-15-19(5)11-9-16(21)17(2,3)14(19)8-12-20(15,22)13-18/h6,14-16,21-22H,1,7-13H2,2-5H3/t14-,15+,16-,18-,19-,20+/m0/s1 (2S,4aS,4bR,7S,8aR,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-2,8a-diol 306.26 21578007 CHEMBL465546 BXGC0027684 n.a C30H50 HNALRRQWFBFFAO-UGMUEXEISA-N C/C(=C\CC/C=C/CCC=C(CCC=C(C)C)C)/CC/C=C(\CCCC=C(C)C)/C InChI=1S/C30H50/c1-26(2)18-14-15-22-30(7)25-17-24-29(6)21-13-11-9-8-10-12-20-28(5)23-16-19-27(3)4/h8-9,18-21,25H,10-17,22-24H2,1-7H3/b9-8+,28-20?,29-21+,30-25- 410.39 BXGC0027685 3-Amino-2-oxopropyl phosphate C3H8NO5P HIQNVODXENYOFK-UHFFFAOYSA-N NCC(=O)COP(=O)(O)O InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8) (3-amino-2-oxopropyl) dihydrogen phosphate 169.01 5 BXGC0027686 Acacigenin B C40H60O7 IXVNNLCMQASQBL-ZNGROYSQSA-N C/C=C/1\COC(C1)/C=C(/C(=O)O[C@H]1C[C@]2(C(=O)O)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)\C InChI=1S/C40H60O7/c1-10-24-18-25(46-22-24)17-23(2)33(43)47-32-21-40(34(44)45)27(19-35(32,3)4)26-11-12-29-37(7)15-14-30(41)36(5,6)28(37)13-16-38(29,8)39(26,9)20-31(40)42/h10-11,17,25,27-32,41-42H,12-16,18-22H2,1-9H3,(H,44,45)/b23-17+,24-10-/t25?,27-,28-,29 (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(E)-3-[(4Z)-4-ethylideneoxolan-2-yl]-2-methylprop-2-enoyl]oxy-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 652.43 101316870 BXGC0027687 Triptofordin F3 C37H42O14 IGOVYDOKSXDRRG-UUUFCBKJSA-N CC(=O)OCC12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)C[C@](C32OC(C(C([C@H]1OC(=O)c1ccccc1)OC(=O)C)C3OC(=O)C)(C)C)(C)O InChI=1S/C37H42O14/c1-20(38)45-19-36-29(49-32(42)24-14-10-8-11-15-24)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27?,28?,29-,30?,31+,35-,36?,37?/m0/s1 710.26 5322133 BXGC0027688 (-)-Yatein C22H24O7 GMLDZDDTZKXJLU-JKSUJKDBSA-N COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1 (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 400.15 442835 50241524 CHEMBL471067 BXGC0027689 Brasila-5,10-diene C15H24 KUBSAWBFAOYMLQ-SMDDNHRTSA-N C[C@H]1CCC2=C(CC(C[C@H]12)(C)C)C(=C)C InChI=1S/C15H24/c1-10(2)13-8-15(4,5)9-14-11(3)6-7-12(13)14/h11,14H,1,6-9H2,2-5H3/t11-,14+/m0/s1 (3S,3aR)-3,5,5-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,6-hexahydroindene 204.19 15484922 BXGC0027690 (2R)-8-geranylpinostrobin C26H30O4 JNZJOLYHTZUUIO-PZSRYKBRSA-N COc1cc(O)c2c(c1C/C=C(/CCC=C(C)C)\C)O[C@H](CC2=O)c1ccccc1 InChI=1S/C26H30O4/c1-17(2)9-8-10-18(3)13-14-20-24(29-4)16-22(28)25-21(27)15-23(30-26(20)25)19-11-6-5-7-12-19/h5-7,9,11-13,16,23,28H,8,10,14-15H2,1-4H3/b18-13+/t23-/m1/s1 (2R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 406.21 23656470 CHEMBL252728 BXGC0027691 n.a C25H32O12 LOCASNZLOPRAJY-KAIHIYJZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@@H]3OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O12/c1-25(32)10-16(35-18(28)6-4-12-3-5-14(27)15(9-12)33-2)13-7-8-34-23(19(13)25)37-24-22(31)21(30)20(29)17(11-26)36-24/h3-9,13,16-17,19-24,26-27,29-32H,10-11H2,1-2H3/b6-4+/t13-,16-,17+,19+,20+,21-,22+,23-,24-,25-/m0/s1 524.19 BXGC0027692 n.a C46H76O20 UKBAWQJFKRDULK-HUCJYNJCSA-N C=C[C@@](O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)(CC[C@]1(C)[C@@H](C)C[C@@H]([C@]2([C@H]1CCC=C2C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C46H76O20/c1-11-44(8,66-43-37(57)39(29(49)22(5)60-43)65-41-34(54)31(51)28(48)21(4)59-41)15-16-45(9)20(3)17-27(46(10)19(2)13-12-14-26(45)46)63-40-36(56)33(53)38(23(6)61-40)64-42-35(55)32(52)30(50)25(62-42)18-58-24(7)47/h11,13,20-23,25-43,48-57H,1, 948.49 BXGC0027693 n.a C20H36O MRGUZWPTZWRQKP-PHXBYCTMSA-N OCC[C@@H](CC[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H36O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h15,17-18,21H,2,6-14H2,1,3-5H3/t15-,17-,18+,20-/m1/s1 292.28 BXGC0027694 n.a C24H48O8 RRMUKDNDCZQSOQ-QXUFRZHESA-N CCCCCCCCCCCCCC[C@H]([C@@H]([C@H](CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C24H48O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)21(28)19(26)16-31-24-23(30)22(29)20(27)17(2)32-24/h17-30H,3-16H2,1-2H3/t17-,18+,19-,20-,21-,22+,23+,24+/m0/s1 (2S,3R,4R,5R,6R)-2-methyl-6-[(2S,3S,4R)-2,3,4-trihydroxyoctadecoxy]oxane-3,4,5-triol 464.33 16681227 BXGC0027695 n.a C17H24O4 KAMJEJATROMPAT-WUSAYZOBSA-N OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1=O)[C@](C2)(C)COC(=O)C InChI=1S/C17H24O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15-,17+/m1/s1 [(1R,4Z,9S,11R)-4-(hydroxymethyl)-11-methyl-8-methylidene-3-oxo-11-bicyclo[7.2.0]undec-4-enyl]methyl acetate 292.17 15601259 BXGC0027696 Gypenoside IX C47H80O17 ZTQSADJAYQOCDD-OVBCHRDMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3C[C@H](O)C3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8R,9R,10R,12S,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,1 916.54 9962937 BXGC0027697 uncarine E C21H24N2O4 JMIAZDVHNCCPDM-PFDNRQJHSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CC[C@]21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21-/m0/s1 methyl (1S,4aS,5aS,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 9885603 CHEMBL562222 BXGC0027698 Deacetylhectochlorin C25H32Cl2N2O8S2 VZEAHVQDYHOSRG-KKBVYLPWSA-N C[C@H]1[C@H](CCCC(Cl)(Cl)C)OC(=O)c2csc(n2)[C@@H](O)C(OC(=O)c2nc([C@@H](OC1=O)C(O)(C)C)sc2)(C)C InChI=1S/C25H32Cl2N2O8S2/c1-12-15(8-7-9-25(6,26)27)35-21(32)13-10-38-18(28-13)16(30)24(4,5)37-22(33)14-11-39-19(29-14)17(23(2,3)34)36-20(12)31/h10-12,15-17,30,34H,7-9H2,1-6H3/t12-,15-,16+,17+/m0/s1 622.1 11192900 CHEMBL486608 BXGC0027699 Acetylimbricatolic acid C22H36O4 AAPGEKMDLXBUBL-ZGNLYJAISA-N C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)CCOC(=O)C InChI=1S/C22H36O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,18-,19+,21+,22-/m0/s1 (1S,4aR,5S,8aR)-5-[(3S)-5-acetyloxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 364.26 38359540 BXGC0027700 Lysicamine C18H13NO3 DPBMWJXWUINLQT-UHFFFAOYSA-N COc1c(OC)cc2c3c1c1ccccc1C(=O)c3ncc2 InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3 291.09 122691 50292452 CHEMBL510090 BXGC0027701 Tetrahydropalmatine C21H25NO4 AEQDJSLRWYMAQI-KRWDZBQOSA-N COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline 355.18 72301 DB12093 50424077 CHEMBL487182 BXGC0027702 Kaempferol 3-O-arabinoside C20H18O10 RNVUDWOQYYWXBJ-NNEMTEQFSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1OC[C@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20?/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 418.09 22838903 BXGC0027703 (4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-Dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl 3-phenylprop-2-enoate C29H36O5 IGNZARMTFKDIDD-PSGKSZDDSA-N O=C(O[C@@H]1[C@H](O)[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C)/C=C/c1ccccc1 InChI=1S/C29H36O5/c1-18-20-13-16-33-22(20)17-21-24(18)25(31)26(29(32)27(2,3)14-8-15-28(21,29)4)34-23(30)12-11-19-9-6-5-7-10-19/h5-7,9-13,16,18,21,24-26,31-32H,8,14-15,17H2,1-4H3/b12-11+/t18-,21-,24-,25+,26+,28+,29+/m0/s1 [(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate 464.26 6479669 BXGC0027704 Betulafolienetetrol C30H52O4 WXLOZJGXIWMQEC-NNSCBRQTSA-N CC(=CCC[C@@]([C@@]1(O)CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O4/c1-19(2)10-9-13-29(8,33)30(34)17-16-28(7)24(30)20(31)18-22-26(5)14-12-23(32)25(3,4)21(26)11-15-27(22,28)6/h10,20-24,31-34H,9,11-18H2,1-8H3/t20-,21+,22-,23-,24+,26+,27-,28-,29+,30-/m1/s1 (3R,5R,8R,9R,10R,12R,13R,14R,17R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol 476.39 14038545 BXGC0027705 5-Methyl Uridine C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(C)c(nc1=O)O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione 258.09 445408 38T CHEMBL106175 BXGC0027706 n.a C10H18O GMYHXOPIKMGWOM-MGCOHNPYSA-N OC[C@@H]1CC[C@H](CC1)C(=C)C InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3/t9-,10- 154.14 BXGC0027707 Nymphaeol C C30H36O6 SZHDIKOQLFZADP-XBPZWBIKSA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)/CCC=C(C)C InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-20(13-14-23(31)29(21)34)26-16-25(33)28-27(36-26)15-24(32)22(30(28)35)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/m0/s1 (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 492.25 10323393 CHEMBL455860 BXGC0027708 Rosmadial C20H24O5 JBWRHBJFAVSAMJ-VBKZILBWSA-N O=C[C@H]1C(C)(C)CCC[C@]21C(=O)Oc1c2c(C=O)cc(c1O)C(C)C InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3/t14-,20+/m0/s1 (1'S,3R)-7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde 344.16 15801061 CHEMBL494864 BXGC0027709 n.a C46H36O31 KCGMOSICDALEEK-OFCSBPQMSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1C1[C@]6(C(=O)O[C@H]24)C[C@]2(C(O5)(C1(OC6[C@]1(O2)OCC([C@H]1O)O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(60)74-39-32-31-29(19(70-39)7-68-36(61)10-3-15(49)24(54)27(57)20(10)21-11(37(62)71-31)4-16(50)25(55)28(21)58)73-41(64)42-8-43(65)46(67)45(66,76-40(42)44(77-43)34(59)18(52)6-69-44)33(42)22-12(38(63)72-32)5-1 1084.12 BXGC0027710 sinapaldehyde glucoside C17H22O9 OYTCTPHTVUEGCL-GCPOEHJPSA-N O=C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 (E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal 370.13 25791064 CHEMBL251059 BXGC0027711 n.a C21H26O5 GTPIPDMTEBZKCI-ZMOMAAQPSA-N CO[C@H]([C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C)c1ccc(c(c1)OC)O InChI=1S/C21H26O5/c1-13(9-15-5-8-18-20(10-15)26-12-25-18)14(2)21(24-4)16-6-7-17(22)19(11-16)23-3/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14-,21-/m1/s1 358.18 BXGC0027712 n.a C14H19NO6 DMRLVPYGNHGWOO-ZKRDDCEXSA-N OC(=O)C/C=C/C=C(/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)\C InChI=1S/C14H19NO6/c1-8(4-2-3-5-11(16)17)10-7-15-13(14(20)21)9(10)6-12(18)19/h2-4,9-10,13,15H,5-7H2,1H3,(H,16,17)(H,18,19)(H,20,21)/b3-2+,8-4+/t9-,10+,13-/m0/s1 297.12 BXGC0027713 n.a C21H20O4 CIBLSVFGCUIGNX-MRXNPFEDSA-N O=C1C[C@@H](Oc2c1c(O)c1c(c2C)OC(C=C1)(C)C)c1ccccc1 InChI=1S/C21H20O4/c1-12-19-14(9-10-21(2,3)25-19)18(23)17-15(22)11-16(24-20(12)17)13-7-5-4-6-8-13/h4-10,16,23H,11H2,1-3H3/t16-/m1/s1 336.14 BXGC0027714 Cardanol diene C21H32O FAYVLNWNMNHXGA-UTOQUPLUSA-N CCC/C=C\C/C=C\CCCCCCCc1cccc(c1)O InChI=1S/C21H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h4-5,7-8,15,17-19,22H,2-3,6,9-14,16H2,1H3/b5-4-,8-7- 3-[(8Z,11Z)-pentadeca-8,11-dienyl]phenol 300.25 11098630 50292427 CHEMBL470887 BXGC0027715 n.a C59H94O29 FOTAKZAWEUEDFS-KEMKICLNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@@]3([C@H]([C@]2(C)CO)CC[C@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3C[C@@](C)(C[C@@H]2O[C@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)C(=O)O)C)C)C)[C@H]([ InChI=1S/C59H94O29/c1-22-32(64)36(68)41(73)48(80-22)87-45-38(70)35(67)27(19-61)82-51(45)88-46-40(72)39(71)43(47(75)76)85-52(46)83-30-11-12-56(4)28(57(30,5)21-62)10-13-59(7)29(56)9-8-23-24-16-54(2,53(77)78)17-31(55(24,3)14-15-58(23,59)6)84-50-44(33(65)25(6 1266.59 BXGC0027716 Maclekarpine A C26H23NO6 RXLNHGYZHDWPSP-ZJSXRUAMSA-N COc1ccc2c(c1OC)[C@@H]([C@H]1C=C(C(=O)O1)C)N(c1c2ccc2c1cc1c(c2)OCO1)C InChI=1S/C26H23NO6/c1-13-9-21(33-26(13)28)24-22-15(7-8-18(29-3)25(22)30-4)16-6-5-14-10-19-20(32-12-31-19)11-17(14)23(16)27(24)2/h5-11,21,24H,12H2,1-4H3/t21-,24-/m1/s1 (2R)-2-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]-4-methyl-2H-furan-5-one 445.15 46223681 BXGC0027717 10-O-Acetylgeniposidic acid C18H24O11 GJCLXUNGVGZROH-IHSYADGBSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)COC(=O)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H24O11/c1-7(20)26-5-8-2-3-9-10(16(24)25)6-27-17(12(8)9)29-18-15(23)14(22)13(21)11(4-19)28-18/h2,6,9,11-15,17-19,21-23H,3-5H2,1H3,(H,24,25)/t9-,11-,12-,13-,14+,15-,17+,18+/m1/s1 (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 416.13 101996850 BXGC0027718 n.a C21H25NO4 XQINTCORIZHGFD-CQSZACIVSA-O COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1/t14-/m1/s1 (6aR)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-11-ol 356.19 92169951 BXGC0027719 akebia saponin D C47H76O18 CCRXMHCQWYVXTE-VKJQVCSQSA-N OC[C@H]1OC(OC[C@H]2OC(OC(=O)C34CC[C@@]5(C(=CCC6C5(C)CCC5C6(C)CCC([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)C4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1- [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (6aS,9R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-te 928.5 71307450 BXGC0027720 (r)-mandelic acid C8H8O3 IWYDHOAUDWTVEP-SSDOTTSWSA-N O[C@H](c1ccccc1)C(=O)O InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 (2R)-2-hydroxy-2-phenylacetic acid 152.05 11914 DB02280 RMN 16421 CHEMBL292411 BXGC0027721 (+)-Goniofufurone C13H14O5 OGSSCWFZICJOMO-ZGYLKHSLSA-N O=C1C[C@@H]2[C@H](O1)[C@H]([C@H](O2)[C@@H](c1ccccc1)O)O InChI=1S/C13H14O5/c14-9-6-8-12(18-9)11(16)13(17-8)10(15)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10-,11-,12+,13-/m1/s1 (2R,3S,3aR,6aR)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one 250.08 11096987 CHEMBL1171386 BXGC0027722 n.a C19H28O4 FZMONKRUPXQHKO-HDKDJTITSA-N OC(=O)C1=C2CC[C@@H]3[C@]([C@H]2CC[C@@H]1C)(C)CCC[C@@]3(C)C(=O)O InChI=1S/C19H28O4/c1-11-5-7-13-12(15(11)16(20)21)6-8-14-18(13,2)9-4-10-19(14,3)17(22)23/h11,13-14H,4-10H2,1-3H3,(H,20,21)(H,22,23)/t11-,13-,14+,18+,19+/m0/s1 320.2 BXGC0027723 n.a C33H36O9 RTMLGMAUYDDZFR-MAOUQJJJSA-N CC(=CCc1c2O[C@]34[C@H]5C[C@H](C(=O)[C@]3(C/C=C(\C(=O)O)/C)OC5(C)C)[C@H]3[C@]4(C(=O)c2c(c2c1OC(C)(C)C=C2)O)O3)C InChI=1S/C33H36O9/c1-15(2)8-9-18-23-17(11-12-29(4,5)39-23)22(34)21-24(18)40-33-20-14-19(27-32(33,41-27)26(21)36)25(35)31(33,42-30(20,6)7)13-10-16(3)28(37)38/h8,10-12,19-20,27,34H,9,13-14H2,1-7H3,(H,37,38)/b16-10-/t19-,20+,27+,31+,32+,33-/m1/s1 576.24 BXGC0027724 Morellin C33H36O7 COQAPWLZSHQTKA-MNVXDNCLSA-N O=C/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(C(=O)C4=CC(C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19?,23-,32-,33+/m0/s1 544.25 78358492 BXGC0027725 (-)-Citronellol C10H20O QMVPMAAFGQKVCJ-JTQLQIEISA-N OCC[C@H](CCC=C(C)C)C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1 (3S)-3,7-dimethyloct-6-en-1-ol 156.15 7793 CHEMBL1907995 BXGC0027726 pingbeimine C C27H43NO6 GNDFCKYSZIORHG-UPVWELEFSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)[C@H]([C@@H]1[C@@H]2C[C@@H]2C1(O)C[C@@H]([C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)C InChI=1S/C27H43NO6/c1-13-4-5-20-26(3,33)21-15(12-28(20)11-13)16-9-17-22(27(16,34)10-19(21)30)24(32)23(31)18-8-14(29)6-7-25(17,18)2/h13-22,24,29-30,32-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+,27?/m0/s1 477.31 195576 BXGC0027727 Celafolin A-1 C33H38O7 HYPWFAUBYBMXNJ-DMRFDBRWSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)/C=C/c1ccccc1)C(O2)(C)C)C InChI=1S/C33H38O7/c1-21-16-18-26(37-22(2)34)32(5)27(38-30(36)24-14-10-7-11-15-24)20-25-29(33(21,32)40-31(25,3)4)39-28(35)19-17-23-12-8-6-9-13-23/h6-15,17,19,21,25-27,29H,16,18,20H2,1-5H3/b19-17+/t21-,25-,26+,27+,29-,32+,33-/m1/s1 546.26 44593483 CHEMBL493022 BXGC0027728 deltaalpha,beta-dihydropiperine C17H21NO3 MJBOPSKIWRUIBB-NSCUHMNNSA-N O=C(N1CCCCC1)C/C=C/Cc1ccc2c(c1)OCO2 InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,8-9,12H,1,4-7,10-11,13H2/b3-2+ (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-3-en-1-one 287.15 11087425 BXGC0027729 Echinoisoflavanone C22H24O7 VNIXCOZHVDVADB-UHFFFAOYSA-N COc1ccc(c(c1C(=C(C)C)C)OC)C1(O)COc2c(C1=O)c(O)cc(c2)O InChI=1S/C22H24O7/c1-11(2)12(3)18-16(27-4)7-6-14(20(18)28-5)22(26)10-29-17-9-13(23)8-15(24)19(17)21(22)25/h6-9,23-24,26H,10H2,1-5H3 3-[2,4-dimethoxy-3-(3-methylbut-2-en-2-yl)phenyl]-3,5,7-trihydroxy-2H-chromen-4-one 400.15 45270698 CHEMBL565053 BXGC0027730 VERNODALIN C19H20O7 ZSXNBLOPYIJLQV-UHFFFAOYSA-N OCC(=C)C(=O)OC1CC2(C=C)COC(=O)C(=C)C2C2C1C(=C)C(=O)O2 InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2 (5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl) 2-(hydroxymethyl)prop-2-enoate 360.12 276478 BXGC0027731 Polysyphorin C23H30O7 FLBWVIKFCMUTDS-IPHDZNCISA-N C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14,21,24H,1-7H3/b9-8+/t14-,21-/m1/s1 (1S,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol 418.2 44559993 CHEMBL460235 BXGC0027732 Myricetin 3-O-beta-D-galactoside 6''-O-gallate C28H24O17 FOMYLMGOSTVYEE-LEENXRGASA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21+,23+,24-,28+/m1/s1 [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 632.1 5319985 BXGC0027733 5,6-dihydroxyboschnaloside C16H24O10 LANDSIPVLIDHEU-NKFHIRRBSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@H](C)C[C@H]3O)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-6-2-9(19)16(23)7(3-17)5-24-14(10(6)16)26-15-13(22)12(21)11(20)8(4-18)25-15/h3,5-6,8-15,18-23H,2,4H2,1H3/t6-,8-,9-,10+,11-,12+,13-,14+,15+,16-/m1/s1 (1S,4aR,5R,7R,7aR)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde 376.14 21609758 BXGC0027734 n.a C30H46O3 OXZVCLBRMKYHOG-FRNDLIPXSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)C(=O)C[C@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C InChI=1S/C30H46O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(25(19)30)8-9-21-27(5)12-11-23(32)26(3,4)22(27)16-24(33)29(21,28)7/h19-22,25,31H,1,8-17H2,2-7H3/t19-,20+,21+,22+,25+,27+,28+,29-,30+/m0/s1 454.34 BXGC0027735 [(5R,5Ar,8Ar,9R)-8-Oxo-9-(3,4,5-Trimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-5-Yl] Acetate C24H24O9 SASVNKPCTLROPQ-NZYDNVMFSA-N COc1c(OC)cc(cc1OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)OC(=O)C InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22-/m0/s1 [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate 456.14 164791 CHEMBL1409147 BXGC0027736 Epihippuristanol C28H46O5 HPHXKNOXVBFETI-FELJEYOCSA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@H]1[C@@H]2[C@@](C)(O)[C@]2(O1)C[C@@H](C(O2)(C)C)C)C)C InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28-/m0/s1 462.33 330750 CHEMBL458245 BXGC0027737 (+)-Longicyclene C15H24 WCEIQUQVIOGRBF-IZDNIATQSA-N CC1(C)CCCC2(C3C1C1C([C@]21C)C3)C InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9?,10?,11?,12?,14?,15-/m0/s1 204.19 75530194 BXGC0027738 beta-Cuparenol C15H22O SRSPZMSNYAVIMD-ZFWWWQNUSA-N O[C@@H]1C[C@@](C(C1)(C)C)(C)c1ccc(cc1)C InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15-/m0/s1 (1S,4R)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-ol 218.17 11470026 BXGC0027739 (R)-3-Aminobutanoic Acid C4H9NO2 OQEBBZSWEGYTPG-GSVOUGTGSA-N C[C@H](CC(=O)O)N InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 (3R)-3-azaniumylbutanoate 103.06 5706670 BXGC0027740 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan C24H30O7 SITDJJDXDVFCAP-IQMFZBJNSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)OC)OC(=O)C)C InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3/t15-,23-/m1/s1 [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate 430.2 38347541 CHEMBL1909927 BXGC0027741 n.a C24H29NO11 ONSYQRQUUDJRLS-HLCPMEHPSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C=Cc1ccc[n+](c1)CCC(=O)O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H29NO11/c1-2-14-15(6-5-13-4-3-8-25(10-13)9-7-18(27)28)16(22(32)33)12-34-23(14)36-24-21(31)20(30)19(29)17(11-26)35-24/h2-6,8,10,12,14-15,17,19-21,23-24,26,29-31H,1,7,9,11H2,(H-,27,28,32,33)/t14-,15+,17-,19-,20+,21-,23+,24+/m1/s1 507.17 BXGC0027742 Pulcherrin D C22H32O4 HOCAOPOBPZNWHL-AOBXKPQGSA-N CC(=O)O[C@H]1C[C@@]2(O)C(C)(C)CCC[C@@]2([C@@H]2[C@@H]1[C@@H](C)c1ccoc1C2)C InChI=1S/C22H32O4/c1-13-15-7-10-25-17(15)11-16-19(13)18(26-14(2)23)12-22(24)20(3,4)8-6-9-21(16,22)5/h7,10,13,16,18-19,24H,6,8-9,11-12H2,1-5H3/t13-,16-,18-,19-,21+,22+/m0/s1 [(4aR,6S,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] acetate 360.23 54597502 BXGC0027743 Polystachyne C C20H22O6 CYIQXXCGDFOHBI-VAXKZDNYSA-N O=C1OC[C@@]23[C@H]1C[C@H]1O[C@H]1[C@H]3[C@@]13[C@@H]([C@@H](C2)O[C@@H]3O[C@H](C1)c1cocc1)C InChI=1S/C20H22O6/c1-9-13-5-19-8-23-17(21)11(19)4-12-15(24-12)16(19)20(9)6-14(26-18(20)25-13)10-2-3-22-7-10/h2-3,7,9,11-16,18H,4-6,8H2,1H3/t9-,11+,12-,13-,14-,15-,16-,18-,19-,20+/m1/s1 358.14 101022940 BXGC0027744 n.a C22H22O10 MDKUSMNSTBPUEZ-GAUNOYSLSA-N COc1ccc(c2c1C(=O)c1cc(O)c(c(c1C2=O)O)C)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-7-10(23)6-9-13(16(7)24)19(27)15-12(5-4-11(30-3)14(15)18(9)26)32-22-21(29)20(28)17(25)8(2)31-22/h4-6,8,17,20-25,28-29H,1-3H3/t8-,17-,20+,21-,22+/m0/s1 446.12 BXGC0027745 n.a C30H50O3 WLFYAHQFDJKVSZ-KYMXVPGMSA-N CC(=C)[C@@H](CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)O InChI=1S/C30H50O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24,31,33H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 458.38 BXGC0027746 Concinnoside D C48H75NO17 HCPJVMUCDGEUPL-PYRSKJNPSA-N CC(=N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)O)C)C)O InChI=1S/C48H75NO17/c1-21(50)49-32-36(57)35(56)26(20-62-41-38(34(55)25(52)19-61-41)66-40-37(58)33(54)24(51)18-60-40)63-39(32)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)31-17-48(23,42(59)65-31)29(53)16-47(22,46)8/h9,23-41,51-58H,10 937.5 16681643 CHEMBL509569 BXGC0027747 gentianal C10H11NO3 SPQNWNGKRKIZFD-UHFFFAOYSA-N O=Cc1c(O)ncc2c1CCOC2C InChI=1S/C10H11NO3/c1-6-8-4-11-10(13)9(5-12)7(8)2-3-14-6/h4-6H,2-3H2,1H3,(H,11,13) 1-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde 193.07 171304 BXGC0027748 n.a C29H38O9 YOCULAYFPPWLRI-UHFFFAOYSA-N O=CC12CC3OC4(O)C(=O)CC(OC4OC3CC1CCC1C2CCC2(C1(O)CCC2C1=CC(=O)OC1)C)C InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3 530.25 4482834 BXGC0027749 2,3,7,9-tetrahydroxy-1-methyl-6H-benzo[c]chromen-6-one C14H10O6 OLTIPSADRLSQMI-UHFFFAOYSA-N Oc1cc(O)c2c(c1)c1c(oc2=O)cc(c(c1C)O)O InChI=1S/C14H10O6/c1-5-11-7-2-6(15)3-8(16)12(7)14(19)20-10(11)4-9(17)13(5)18/h2-4,15-18H,1H3 2,3,7,9-tetrahydroxy-1-methylbenzo[c]chromen-6-one 274.05 60163211 BXGC0027750 majonoside R2 C41H70O14 UGMDQWNVJMIQKD-ANASGOQFSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,25-,26 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5 786.48 9962384 CHEMBL501610 BXGC0027751 n.a C15H26O VVCHIOKYQRUBED-ILXRZTDVSA-N CC(=CCC[C@H]([C@@H]1CC[C@@](C=C1)(C)O)C)C InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)14-8-10-15(4,16)11-9-14/h6,8,10,13-14,16H,5,7,9,11H2,1-4H3/t13-,14+,15+/m1/s1 (1R,4S)-1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-ol 222.2 71813169 BXGC0027752 n.a C9H16N2O6S MQEBEBZYRKXMDL-JIEPEINISA-N C[S@](=O)C[C@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O InChI=1S/C9H16N2O6S/c1-18(17)4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6+,18-/m0/s1 280.07 BXGC0027753 n.a C15H12N2O3 OCUZCJTWWISTKU-UHFFFAOYSA-N COc1ccc2c(c1O)n1C(=O)CCc3c1c2ccn3 InChI=1S/C15H12N2O3/c1-20-11-4-2-8-9-6-7-16-10-3-5-12(18)17(13(9)10)14(8)15(11)19/h2,4,6-7,19H,3,5H2,1H3 268.08 BXGC0027754 gentiobiose C12H22O11 DLRVVLDZNNYCBX-LFWCVFAXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12-/m1/s1 (2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 342.12 12302012 BXGC0027755 n.a C28H48O SGNBVLSWZMBQTH-XQBXDOQXSA-N O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22+,23-,24+,25-,26-,27-,28+/m0/s1 400.37 BXGC0027756 jujuboside D C58H94O26 KVKRFLVYJLIZFD-NULGCWPKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4C53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@ InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)2 1206.6 177396 BXGC0027757 Mulberrofuran V C24H26O4 KDAQWQOQVSVFQO-UHFFFAOYSA-N CC(=CCc1c(O)cc(c(c1c1cc2c(o1)cc(cc2)O)CC=C(C)C)O)C InChI=1S/C24H26O4/c1-14(2)5-9-18-20(26)13-21(27)19(10-6-15(3)4)24(18)23-11-16-7-8-17(25)12-22(16)28-23/h5-8,11-13,25-27H,9-10H2,1-4H3 5-(6-hydroxy-1-benzofuran-2-yl)-4,6-bis(3-methylbut-2-enyl)benzene-1,3-diol 378.18 15233697 BXGC0027758 (2R)-5,7-Dimethoxyflavanone C17H16O4 IAFBOKYTDSDNHV-CQSZACIVSA-N COc1cc2O[C@H](CC(=O)c2c(c1)OC)c1ccccc1 InChI=1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3/t14-/m1/s1 (2R)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one 284.1 689012 BXGC0027759 alpha-copaene C15H24 VLXDPFLIRFYIME-PLWLXLEKSA-N CC(C1CC[C@@]2([C@@H]3[C@H]1C2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12-,13-,14?,15+/m0/s1 204.19 25245021 BXGC0027760 n.a C30H26O10 UJKDXFKJBFOVMM-WNAGQIMQSA-N Oc1ccc(cc1)c1c2O[C@]3(Oc2c(c2c1O[C@@]1(O2)C=C[C@@H]([C@H](O1)C)O)c1ccc(cc1)O)C=C[C@@H](O3)[C@@H](O)C InChI=1S/C30H26O10/c1-15(31)22-12-14-30(36-22)39-27-23(17-3-7-19(32)8-4-17)25-26(38-29(37-25)13-11-21(34)16(2)35-29)24(28(27)40-30)18-5-9-20(33)10-6-18/h3-16,21-22,31-34H,1-2H3/t15-,16+,21-,22+,29-,30+/m0/s1 546.15 BXGC0027761 n.a C23H30N2O4 LELBFTMXCIIKKX-CYSPOEIOSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16-,19-/m0/s1 methyl (E)-2-[(2S,3R,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 398.22 15560577 BXGC0027762 n.a C42H46O14 BWQWHYFCGVAVFT-YPMKFTJDSA-N COc1ccc(c(c1)OC)[C@H]1[C@H](OC(=O)C)[C@H](Oc2c1c1O[C@@H]([C@H](Cc1c(c2)OC)OC(=O)C)c1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC InChI=1S/C42H46O14/c1-21(43)53-35-19-27-30(48-6)20-32-37(40(27)56-38(35)23-11-14-28(46-4)31(15-23)49-7)36(26-13-12-25(45-3)18-29(26)47-5)42(54-22(2)44)39(55-32)24-16-33(50-8)41(52-10)34(17-24)51-9/h11-18,20,35-36,38-39,42H,19H2,1-10H3/t35-,36+,38+,39+,42- 774.29 BXGC0027763 dodecylbenzene C18H30 KWKXNDCHNDYVRT-UHFFFAOYSA-N CCCCCCCCCCCCc1ccccc1 InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3 dodecylbenzene 246.23 31237 CHEMBL3187866 BXGC0027764 Prionoid E C20H22O4 QRIJFKANMJMVFQ-CMDGGOBGSA-N CC(C1=Cc2ccc(c(c2C(=O)C1=O)C(=O)/C=C/C(O)(C)C)C)C InChI=1S/C20H22O4/c1-11(2)14-10-13-7-6-12(3)16(17(13)19(23)18(14)22)15(21)8-9-20(4,5)24/h6-11,24H,1-5H3/b9-8+ 8-[(E)-4-hydroxy-4-methylpent-2-enoyl]-7-methyl-3-propan-2-ylnaphthalene-1,2-dione 326.15 53483983 BXGC0027765 oxyavicine C20H13NO5 NAFSMPFYCYCHSJ-UHFFFAOYSA-N Cn1c(=O)c2cc3OCOc3cc2c2c1c1cc3OCOc3cc1cc2 InChI=1S/C20H13NO5/c1-21-19-11(3-2-10-4-15-16(5-12(10)19)24-8-23-15)13-6-17-18(26-9-25-17)7-14(13)20(21)22/h2-7H,8-9H2,1H3 347.08 12313849 BXGC0027766 Uncariaside A C41H64O14 HLJFBQPJDDSYQN-DXCOEPAXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC(=O)C3=C2CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O14/c1-18-7-13-41(37(51)55-36-34(50)32(48)30(46)23(17-43)53-36)14-8-20-27(28(41)19(18)2)21(44)15-25-39(20,5)11-9-24-38(3,4)26(10-12-40(24,25)6)54-35-33(49)31(47)29(45)22(16-42)52-35/h18-19,22-26,28-36,42-43,45-50H,7-17H2,1-6H3/t18-,19+,22-, [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-14-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1 780.43 102480386 BXGC0027767 aconine C25H41NO9 SQMGCPHFHQGPIF-UUKFDUHUSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1 499.28 16401653 BXGC0027768 Farrerol C28H34O14 KABGCWRGCBCLOH-YFVJAWDISA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2C)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H34O14/c1-11-19(32)18-15(31)7-16(13-3-5-14(30)6-4-13)40-24(18)12(2)23(11)42-26-22(35)21(34)20(33)17(41-26)8-38-27-25(36)28(37,9-29)10-39-27/h3-6,16-17,20-22,25-27,29-30,32-37H,7-10H2,1-2H3/t16-,17+,20+,21-,22+,25-,26-,27+,28+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one 594.19 11093171 BXGC0027769 4-(4-Hydroxybenzyl)-5-methoxybibenzyl-3,3'-diol C22H22O4 BVFRTQOQLFIUFZ-UHFFFAOYSA-N COc1cc(CCc2cccc(c2)O)cc(c1Cc1ccc(cc1)O)O InChI=1S/C22H22O4/c1-26-22-14-17(6-5-15-3-2-4-19(24)11-15)13-21(25)20(22)12-16-7-9-18(23)10-8-16/h2-4,7-11,13-14,23-25H,5-6,12H2,1H3 5-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-3-methoxyphenol 350.15 102316541 CHEMBL3954953 BXGC0027770 n.a C22H29NO2 VZQGFOJDASWJJL-NRWWAEBYSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@@]23[C@@H]1CC[C@@H]2[C@@H](N(C3=O)C)C)C InChI=1S/C22H29NO2/c1-13-17-6-7-19-16-5-4-14-12-15(24)8-10-21(14,2)18(16)9-11-22(17,19)20(25)23(13)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3/t13-,16+,17+,18-,19+,21-,22-/m0/s1 339.22 BXGC0027771 Flavescenone A C21H20O7 KVXOATYTYZJCLO-ZDUSSCGKSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)[C@@H](CO2)c1cc2OCOc2cc1O)C InChI=1S/C21H20O7/c1-10(2)3-4-11-14(22)7-18-19(20(11)24)21(25)13(8-26-18)12-5-16-17(6-15(12)23)28-9-27-16/h3,5-7,13,22-24H,4,8-9H2,1-2H3/t13-/m0/s1 (3R)-5,7-dihydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 384.12 101238023 BXGC0027772 n.a C19H16N4O3 UPGHTKNUBRMECH-AWEZNQCLSA-N N=C1CC[C@H](N1)c1nc2ccccc2c(=O)n1c1ccccc1C(=O)O InChI=1S/C19H16N4O3/c20-16-10-9-14(21-16)17-22-13-7-3-1-5-11(13)18(24)23(17)15-8-4-2-6-12(15)19(25)26/h1-8,14H,9-10H2,(H2,20,21)(H,25,26)/t14-/m0/s1 348.12 BXGC0027773 n.a C30H45ClO6 CWHJIJJSDGEHNS-ZOXADPNDSA-N ClC[C@H]1C[C@H]2[C@@](C3=C1[C@H]1CC(C)(C)CC[C@@]1(CC3)C(=O)O)(C)CC[C@H]1[C@]2(C)C[C@H](O)[C@@H]([C@@]1(C)C(=O)O)O InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18-,19+,20+,21+,23+,27+,28+,29+,30-/m1/s1 536.29 BXGC0027774 n.a C18H15FN2O3S JUGUKIYABPPZCP-MHWRWJLKSA-N COc1ccccc1NCN1C(=O)S/C(=C/c2cccc(c2)F)/C1=O InChI=1S/C18H15FN2O3S/c1-24-15-8-3-2-7-14(15)20-11-21-17(22)16(25-18(21)23)10-12-5-4-6-13(19)9-12/h2-10,20H,11H2,1H3/b16-10+ (5E)-5-[(3-fluorophenyl)methylidene]-3-[(2-methoxyanilino)methyl]-1,3-thiazolidine-2,4-dione 358.08 5373288 BXGC0027775 1beta-Hydroxy-7-deacetylbaccatin I C30H42O13 FOEBWBJOXJBODA-RRHJOLCQSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@]4(OC4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)O InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,20(36)10-21(40-15(3)32)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29+,30+/m0/s1 610.26 21159039 BXGC0027776 Neolitsine C19H17NO4 GKEOKAJRKHTDOS-ZDUSSCGKSA-N CN1CCc2c3[C@@H]1Cc1cc4OCOc4cc1c3c1c(c2)OCO1 InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1 323.12 10064778 CHEMBL404684 BXGC0027777 Bakkenolide Fb C25H36O6 FEOSJJVOVOZLPO-MIFJXOKWSA-N C/C=C(\C(=O)O[C@@H]1[C@H]2[C@H](CC[C@@H]([C@]2(C[C@]21C(=C)COC2=O)C)C)OC(=O)CC(C)C)/C InChI=1S/C25H36O6/c1-8-15(4)22(27)31-21-20-18(30-19(26)11-14(2)3)10-9-16(5)24(20,7)13-25(21)17(6)12-29-23(25)28/h8,14,16,18,20-21H,6,9-13H2,1-5,7H3/b15-8-/t16-,18-,20+,21+,24+,25+/m0/s1 [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate 432.25 10598852 BXGC0027778 Lablaboside E C66H106O32 SHUUAUOAWODYLP-FUEATBHYSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@]4(C)CO)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@ InChI=1S/C66H106O32/c1-24-34(70)38(74)45(81)54(87-24)93-48-26(3)89-56(47(83)44(48)80)96-51-41(77)37(73)30(22-68)91-58(51)98-60(86)66-18-16-61(4,5)20-28(66)27-10-11-32-62(6)14-13-33(63(7,23-69)31(62)12-15-65(32,9)64(27,8)17-19-66)92-59-52(43(79)42(78)49(94 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-4-(hyd 1410.67 21591283 BXGC0027779 n.a C25H34O5 HHCQPXDZMHHIQI-UHFSRUJHSA-N CC(=CC(=O)O/C=C/[C@H]1c2cc(oc2[C@]2([C@H]3C[C@]1(C)CC[C@H]3C(OC2)(C)C)O)C)C InChI=1S/C25H34O5/c1-15(2)11-21(26)28-10-8-18-17-12-16(3)30-22(17)25(27)14-29-23(4,5)19-7-9-24(18,6)13-20(19)25/h8,10-12,18-20,27H,7,9,13-14H2,1-6H3/b10-8+/t18-,19+,20-,24-,25-/m0/s1 414.24 BXGC0027780 Pulcherrin Q C27H32O5 JUGDFKRNCFZTTL-BDCBLAQWSA-N O=C(c1ccccc1)O[C@H]1CC[C@]2([C@@](C1(C)C)(O)[C@@H]1O[C@@H]1[C@@H]1[C@@H]2Cc2occc2[C@@H]1C)C InChI=1S/C27H32O5/c1-15-17-11-13-30-19(17)14-18-21(15)22-23(32-22)27(29)25(2,3)20(10-12-26(18,27)4)31-24(28)16-8-6-5-7-9-16/h5-9,11,13,15,18,20-23,29H,10,12,14H2,1-4H3/t15-,18-,20-,21-,22+,23+,26+,27+/m0/s1 436.22 53388940 BXGC0027781 n.a C26H38O6 NRPDVSQCYBOWBQ-WHJSOIBDSA-N COC(/C=C/C[C@]1(C)CC=C(C(=O)[C@H]([C@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)(C)C InChI=1S/C26H38O6/c1-18(2)15-23(29)32-14-10-22-21(16-19(3)28)24(30)20(17-27)9-13-26(22,6)12-8-11-25(4,5)31-7/h8-11,14-15,21-22,27H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t21-,22+,26+/m0/s1 446.27 BXGC0027782 asperphenamate C32H30N2O4 CVULDJMCSSACEO-VMPREFPWSA-N O=C([C@@H](N=C(c1ccccc1)O)Cc1ccccc1)OC[C@@H](N=C(c1ccccc1)O)Cc1ccccc1 InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1 [(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate 506.22 173952 CHEMBL496238 BXGC0027783 tabersonine C21H24N2O2 FNGGIPWAZSFKCN-ACRUOGEOSA-O COC(=O)C1=C2[NH+]c3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cccc3 InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 337.19 25201472 BXGC0027784 n.a C27H40O5 MUZWXBZUKVATLJ-UNSSSLRASA-N C[C@@H]1CC[C@@]2(OC1)O[C@@]1([C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@H]1CC=C3[C@]([C@H]1C(=O)C2)(C)CC[C@@H](C3)O)C)O InChI=1S/C27H40O5/c1-15-7-10-27(31-14-15)16(2)23-25(4)13-21(29)22-19(20(25)12-26(23,30)32-27)6-5-17-11-18(28)8-9-24(17,22)3/h5,15-16,18-20,22-23,28,30H,6-14H2,1-4H3/t15-,16+,18+,19-,20-,22-,23-,24+,25+,26+,27-/m1/s1 444.29 BXGC0027785 3''-O-(4-Hydroxycinnamoyl)cosmosiin C30H26O12 JEOJQDYZOZKMAG-GWCBZLGZSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C30H26O12/c31-14-24-27(37)29(42-25(36)10-3-15-1-6-17(32)7-2-15)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-13,24,27-34,37-38H,14H2/b10-3+/t24-,27-,28-,29+,30-/m1/s1 [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 578.14 44429738 CHEMBL234317 BXGC0027786 Myrifralignan C C21H26O6 DIEIEAKVQCTJFH-DTTGGASTSA-N C/C=C/c1ccc(c(c1)OC)O[C@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)C InChI=1S/C21H26O6/c1-6-7-14-8-9-16(17(10-14)24-3)27-13(2)20(22)15-11-18(25-4)21(23)19(12-15)26-5/h6-13,20,22-23H,1-5H3/b7-6+/t13-,20-/m0/s1 4-[(1R,2S)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2,6-dimethoxyphenol 374.17 21770239 BXGC0027787 [[(1S)-1,4aalpha,5,6,7,7aalpha-Hexahydro-7alpha-(hydroxymethyl)-1alpha-(isovaleryloxy)cyclopenta[c]pyran]-4-yl]methyl 2-O-acetyl-beta-D-glucopyranoside C23H36O11 SCXWDHJIINFXNY-VSHZGDBNSA-N OC[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)C)O)O)OC(=O)CC(C)C InChI=1S/C23H36O11/c1-11(2)6-17(27)34-22-18-13(7-24)4-5-15(18)14(9-30-22)10-31-23-21(32-12(3)26)20(29)19(28)16(8-25)33-23/h9,11,13,15-16,18-25,28-29H,4-8,10H2,1-3H3/t13-,15-,16-,18-,19-,20+,21-,22+,23-/m1/s1 [(1S,4aS,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate 488.23 14109593 BXGC0027788 7-tert-Butyl-1-Tetralone C14H18O QRSRSRJESLKZEX-UHFFFAOYSA-N O=C1CCCc2c1cc(cc2)C(C)(C)C InChI=1S/C14H18O/c1-14(2,3)11-8-7-10-5-4-6-13(15)12(10)9-11/h7-9H,4-6H2,1-3H3 7-tert-butyl-3,4-dihydro-2H-naphthalen-1-one 202.14 604562 BXGC0027789 n.a C22H36O5 OVCJZEVZGJBBFY-VLUICMSQSA-N OCC[C@H](CC[C@@]1(C)[C@H](COC(=O)C)C[C@@H]([C@@]2([C@@H]1CCC=C2C=O)C)O)C InChI=1S/C22H36O5/c1-15(9-11-23)8-10-21(3)18(14-27-16(2)25)12-20(26)22(4)17(13-24)6-5-7-19(21)22/h6,13,15,18-20,23,26H,5,7-12,14H2,1-4H3/t15-,18-,19+,20-,21-,22-/m0/s1 380.26 BXGC0027790 31-Norlanostenol C29H50O IXVNEXDHXGHWLS-PMIIOQGLSA-N CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h19-23,26,30H,8-18H2,1-7H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 (3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 414.39 14845298 BXGC0027791 n.a C15H22 DSZALOUXXLZEOV-UXKFGHTFSA-N C=C/C(=C/C=C/[C@H](/C=C/C=C(C)C)C)/C InChI=1S/C15H22/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6-12,15H,1H2,2-5H3/b11-7+,12-8+,14-10+/t15-/m0/s1 202.17 BXGC0027792 Arnidiol C30H50O2 IOPDFSGGBHSXSV-ZPWDLUOLSA-N C=C1CC[C@]2([C@@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1 (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol 442.38 397932 CHEMBL2001382 BXGC0027793 n.a C40H60O9 VUVQHSGDUUVSJD-HEVIKAOCSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](Cc1cc(OC)c(c(c1)OC)OC)COC(=O)C)Cc1ccc2c(c1)OCO2 InChI=1S/C40H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(42)47-28-33(22-31-20-21-35-36(24-31)49-29-48-35)34(27-46-30(2)41)23-32-25-37(43-3)40(45-5)38(26-32)44-4/h20-21,24-26,33-34H,6-19,22-23,27-29H2,1-5H3/t33-,34-/m0/s1 684.42 BXGC0027794 clionastatin B C19H16Cl4O2 ZNBLDVJPJJWYKW-QWJXWIJWSA-N ClC[C@@]12C(=CC(=O)C3=C2CC[C@]2([C@H]3C(=O)C(=C2)Cl)C)C=C[C@@H]([C@H]1Cl)Cl InChI=1S/C19H16Cl4O2/c1-18-5-4-10-14(15(18)16(25)12(22)7-18)13(24)6-9-2-3-11(21)17(23)19(9,10)8-20/h2-3,6-7,11,15,17H,4-5,8H2,1H3/t11-,15+,17+,18+,19-/m0/s1 (1S,2S,10S,13S,14R)-1,2,16-trichloro-10-(chloromethyl)-13-methyl-2,11,12,14-tetrahydro-1H-cyclopenta[a]phenanthrene-7,15-dione 415.99 11165999 BXGC0027795 Julibroside I C108H174O53 IDRKKIVDGBXFBA-HDMINGSQSA-N OCC1OC(OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](OC4OC(C)C(C(C4O)O)OC(=O)/C(=C/CC[C@](OC4OC(C)C(C(C4O)O)O)(C=C)C)/C)(C=C)C)/C)C(CC3C3[C@](C[C@H]2O)(C)[C@]2(C)CCC4[C@](C2CC3)(C)CC[C@@H](C4(C)C)OC2OC(COC3OC(C)C(C(C3OC3OCC(C(C3O)O)O)O)O)C(C(C2OC2OC(CO)C(C(C2O)O InChI=1S/C108H174O53/c1-18-103(13,160-95-79(134)68(123)60(115)43(5)142-95)29-21-23-42(4)89(138)153-82-45(7)145-96(80(135)74(82)129)161-104(14,19-2)28-20-22-41(3)88(137)151-59-34-108(100(139)159-99-87(72(127)65(120)52(37-111)149-99)158-94-81(136)84(155-92- [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6bR,10S,12aR)-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydr 2319.09 5352113 BXGC0027796 viguiepenol C20H32O HPFBDDHVNYWUGF-CIJNOWTPSA-N C=C[C@@]1(C)CC=C2[C@H](C1)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,9,14,16-17,21H,1,7-8,10-13H2,2-5H3/t14-,16+,17+,19-,20-/m0/s1 (2R,4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-ol 288.25 101438014 BXGC0027797 n.a C16H32 PXVDJCUOLUKTHN-AWEZNQCLSA-N CCC(CC[C@H](CCC(C=C)(C)C)C)(C)C InChI=1S/C16H32/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2/h8,14H,1,9-13H2,2-7H3/t14-/m0/s1 224.25 BXGC0027798 Neocaesalpin G C30H38O7 LJLXYFXCWJXAPZ-ZPZROSRQSA-N CO[C@@]12OC(=O)C=C2[C@@H]([C@H]2[C@H](C1)[C@@]1(C)CCCC([C@@]1([C@@H]([C@@H]2O)OC(=O)/C=C/c1ccccc1)O)(C)C)C InChI=1S/C30H38O7/c1-18-20-16-23(32)37-29(20,35-5)17-21-24(18)25(33)26(30(34)27(2,3)14-9-15-28(21,30)4)36-22(31)13-12-19-10-7-6-8-11-19/h6-8,10-13,16,18,21,24-26,33-34H,9,14-15,17H2,1-5H3/b13-12+/t18-,21-,24-,25+,26+,28+,29+,30+/m0/s1 [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate 510.26 11295185 BXGC0027799 pfaffic acid C29H44O3 AXDBORJNOUXIBC-FZVIGMKHSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]1[C@@]3([C@H]2C[C@@]1(C)CC3)C(=O)O)C)C InChI=1S/C29H44O3/c1-24(2)19-9-12-27(5)20(26(19,4)11-10-22(24)30)8-7-17-18-15-25(3)13-14-29(18,23(31)32)21(25)16-28(17,27)6/h7,18-22,30H,8-16H2,1-6H3,(H,31,32)/t18-,19-,20+,21-,22-,25+,26-,27+,28+,29+/m0/s1 440.33 441936 BXGC0027800 n.a C32H44O16 INZHQWZGBAGQGW-PZMXLDFPSA-N OCCCc1cc(OC)c2c(c1)[C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)[C@H](O2)c1ccc(c(c1)OC)O InChI=1S/C32H44O16/c1-42-19-10-15(5-6-18(19)36)28-17(16-8-14(4-3-7-33)9-20(43-2)29(16)47-28)13-44-32-30(26(40)24(38)22(12-35)46-32)48-31-27(41)25(39)23(37)21(11-34)45-31/h5-6,8-10,17,21-28,30-41H,3-4,7,11-13H2,1-2H3/t17-,21+,22+,23+,24+,25-,26-,27+,28+,30 684.26 BXGC0027801 tribulosin C55H90O25 YYCFEJVBMMGRLX-BTLNAVNBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@ InChI=1S/C55H90O25/c1-21-8-13-55(71-18-21)22(2)34-31(80-55)15-28-26-7-6-24-14-25(9-11-53(24,4)27(26)10-12-54(28,34)5)73-51-46(78-50-42(67)39(64)35(60)23(3)72-50)43(68)44(33(17-57)75-51)76-52-47(79-49-41(66)37(62)30(59)20-70-49)45(38(63)32(16-56)74-52)77-4 1150.58 71312536 CHEMBL4104618 BXGC0027802 1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-1-propanone C20H22O5 QLJIAZMTIULFGW-UHFFFAOYSA-N CC(=CCc1c(O)cc(c(c1O)C(=O)CCc1ccc(cc1)O)O)C InChI=1S/C20H22O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-5,7-8,11,21,23-25H,6,9-10H2,1-2H3 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]propan-1-one 342.15 19744872 BXGC0027803 n.a C53H90O23 SDPJKRBUXSIVOP-OMQXQAFLSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@]2([C@@H]3C[C@@H](O)[C@H]3[C@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([ InChI=1S/C53H90O23/c1-22(2)10-9-13-53(8,76-47-42(68)38(64)36(62)29(73-47)21-70-45-40(66)33(59)26(58)20-69-45)23-11-14-52(7)32(23)24(56)16-31-50(5)17-25(57)44(49(3,4)30(50)12-15-51(31,52)6)75-48-43(39(65)35(61)28(19-55)72-48)74-46-41(67)37(63)34(60)27(18-5 1094.59 BXGC0027804 1(10)-Aristolene C15H24 MBIPADCEHSKJDQ-MUYACECFSA-N C[C@H]1CCC=C2[C@]1(C)[C@@H]1[C@@H](C1(C)C)CC2 InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12-,13+,15+/m0/s1 (1aS,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene 204.19 15560279 BXGC0027805 n.a C38H40N4O JOFLKNKETMVXMO-DHYZRVLKSA-N C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@H]1[C@@]12CN5[C@H]6[C@@]72[C@H]2C[C@H]8[C@]6(c6c5cccc6)CCN8CC2=CCO[C@@H]7N([C@H]31)c1c4cccc1 InChI=1S/C38H40N4O/c1-2-22-19-39-14-12-35-25-8-4-6-10-29(25)42-32(35)37(26(22)17-30(35)39)21-41-28-9-5-3-7-24(28)36-13-15-40-20-23-11-16-43-34(42)38(37,33(36)41)27(23)18-31(36)40/h2-11,26-27,30-34H,12-21H2,1H3/b22-2-/t26-,27+,30+,31+,32-,33-,34+,35-,36-,3 568.32 BXGC0027806 n.a C20H24O6 WMJSNQVQXMQXJZ-QTJUQDGQSA-N OC/C(=C\COc1cc(=O)oc2c1c(C)ccc2)/C/C=C/C(OO)(C)C InChI=1S/C20H24O6/c1-14-6-4-8-16-19(14)17(12-18(22)25-16)24-11-9-15(13-21)7-5-10-20(2,3)26-23/h4-6,8-10,12,21,23H,7,11,13H2,1-3H3/b10-5+,15-9- 360.16 BXGC0027807 Taccalonolide M C32H42O12 RJHLDNGQIHCVST-UHFFFAOYSA-N CC(=O)OC1CC2C(C3C1(C)C1C(C)CC4C(C1C3=O)(C)C(C)(O)C(=O)O4)C(=O)C(C1(C2(C)C(OC(=O)C)C2C(C1)O2)O)O InChI=1S/C32H42O12/c1-11-8-17-30(6,31(7,39)27(38)44-17)21-19(11)28(4)16(41-12(2)33)9-14-18(20(28)23(21)36)22(35)25(37)32(40)10-15-24(43-15)26(29(14,32)5)42-13(3)34/h11,14-21,24-26,37,39-40H,8-10H2,1-7H3 618.27 5321591 BXGC0027808 oxysanguinarine C20H13NO5 UFHGABBBZRPRJV-UHFFFAOYSA-N Cn1c(=O)c2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2 InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3 347.08 443716 BXGC0027809 Petalostemumol C30H36O7 DDKWTXSGQOKXGP-MFMCTBQISA-N CC(=CCc1cc(O)c(c(c1[C@H]1Oc2c(CC=C(C)C)c(O)cc(c2C(=O)[C@@H]1O)O)CC=C(C)C)O)C InChI=1S/C30H36O7/c1-15(2)7-10-18-13-23(33)26(34)20(12-9-17(5)6)24(18)30-28(36)27(35)25-22(32)14-21(31)19(29(25)37-30)11-8-16(3)4/h7-9,13-14,28,30-34,36H,10-12H2,1-6H3/t28-,30+/m0/s1 (2R,3R)-2-[3,4-dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 508.25 15232524 CHEMBL515359 BXGC0027810 4-hydroxytigloyldecursinol C19H20O6 XQXMDWBFCPASSF-RFKZRZAASA-N OC/C=C(/C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C)\C InChI=1S/C19H20O6/c1-11(6-7-20)18(22)24-16-9-13-8-12-4-5-17(21)23-14(12)10-15(13)25-19(16,2)3/h4-6,8,10,16,20H,7,9H2,1-3H3/b11-6+/t16-/m0/s1 [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-4-hydroxy-2-methylbut-2-enoate 344.13 5326154 CHEMBL479696 BXGC0027811 4,2',4',6'-Tetramethoxychalcone C19H20O5 JQNMAEHFTQBROH-JXMROGBWSA-N COc1ccc(cc1)/C=C/C(=O)c1c(OC)cc(cc1OC)OC InChI=1S/C19H20O5/c1-21-14-8-5-13(6-9-14)7-10-16(20)19-17(23-3)11-15(22-2)12-18(19)24-4/h5-12H,1-4H3/b10-7+ (E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one 328.13 5378566 CHEMBL32339 BXGC0027812 n.a C18H20O6 IXHCXCCPMCROLR-UGSOOPFHSA-N COc1cc(ccc1O)[C@@H]1OCOC[C@H]1c1ccc(c(c1)OC)O InChI=1S/C18H20O6/c1-21-16-7-11(3-5-14(16)19)13-9-23-10-24-18(13)12-4-6-15(20)17(8-12)22-2/h3-8,13,18-20H,9-10H2,1-2H3/t13-,18-/m0/s1 332.13 BXGC0027813 clionastatin A C19H17Cl3O2 OFMUBMLCGMAWGO-GJQMJKEGSA-N ClC[C@@]12C(=CC(=O)C3=C2CC[C@]2([C@H]3C(=O)C=C2)C)C=C[C@@H]([C@H]1Cl)Cl InChI=1S/C19H17Cl3O2/c1-18-6-4-11-15(16(18)13(23)5-7-18)14(24)8-10-2-3-12(21)17(22)19(10,11)9-20/h2-3,5,7-8,12,16-17H,4,6,9H2,1H3/t12-,16-,17+,18+,19-/m0/s1 (1S,2S,10S,13R,14R)-1,2-dichloro-10-(chloromethyl)-13-methyl-2,11,12,14-tetrahydro-1H-cyclopenta[a]phenanthrene-7,15-dione 382.03 11372525 BXGC0027814 N-Desmethoxyrankinidine C19H22N2O2 YIOBXNAEUXWNQS-BIIKFXOESA-N C/C=C/1\CNC2C3C1CC(OC3)C1(C2)C(=Nc2c1cccc2)O InChI=1S/C19H22N2O2/c1-2-11-9-20-16-8-19(17-7-12(11)13(16)10-23-17)14-5-3-4-6-15(14)21-18(19)22/h2-6,12-13,16-17,20H,7-10H2,1H3,(H,21,22)/b11-2+ 310.17 5316594 BXGC0027815 5,7-dihydroxy-6-((2Z)-4-(beta-D-glucopyranosyl)oxy-3- methylbut-2-enyl)-2-hydroxymethyl-4H-1-benzopyran-4-one C21H26O11 LUZUSWOXTSQZHB-LFHWQXBLSA-N OC[C@H]1O[C@@H](OC/C(=C\Cc2c(O)cc3c(c2O)c(=O)cc(o3)CO)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O11/c1-9(8-30-21-20(29)19(28)18(27)15(7-23)32-21)2-3-11-12(24)5-14-16(17(11)26)13(25)4-10(6-22)31-14/h2,4-5,15,18-24,26-29H,3,6-8H2,1H3/b9-2-/t15-,18-,19+,20-,21-/m1/s1 5,7-dihydroxy-2-(hydroxymethyl)-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one 454.15 70689051 CHEMBL2087921 BXGC0027816 ceanothic acid C30H46O5 WLCHQSHZHFLMJH-VILVJDKQSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@@H](C(=O)O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,27+,28+,29-,30-/m0/s1 486.33 161352 50377959 CHEMBL491069 BXGC0027817 Eupatobenzofuran C15H18O4 QBRJXXZJFOHOGJ-KJUPGIGJSA-N C/C=C(\C(=O)O[C@@H]1Oc2c([C@@]1(C)O)ccc(c2)C)/C InChI=1S/C15H18O4/c1-5-10(3)13(16)19-14-15(4,17)11-7-6-9(2)8-12(11)18-14/h5-8,14,17H,1-4H3/b10-5-/t14-,15+/m0/s1 [(2S,3R)-3-hydroxy-3,6-dimethyl-2H-1-benzofuran-2-yl] (Z)-2-methylbut-2-enoate 262.12 53262898 CHEMBL1795987 BXGC0027818 2-Heptyl-4-phenyl-1,3-dioxolane C16H24O2 RQCDWZAGEAEBOX-UHFFFAOYSA-N CCCCCCCC1OCC(O1)c1ccccc1 InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16-17-13-15(18-16)14-10-7-6-8-11-14/h6-8,10-11,15-16H,2-5,9,12-13H2,1H3 2-heptyl-4-phenyl-1,3-dioxolane 248.18 558638 BXGC0027819 n.a C35H50O9 CCUHDLIIVDDRTB-XGJKIXJPSA-N O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@@]1(C)O[C@H](O[C@@H]1C[C@@](C(C)C)(O)C)c1ccc(cc1)O InChI=1S/C35H50O9/c1-18(2)33(5,41)17-28-34(6,44-30(43-28)19-7-9-20(36)10-8-19)27-11-12-35(42)22-14-23(37)21-13-24(38)25(39)15-31(21,3)29(22)26(40)16-32(27,35)4/h7-10,14,18,21,24-30,36,38-42H,11-13,15-17H2,1-6H3/t21-,24+,25-,26+,27-,28+,29+,30-,31-,32+,33- 614.35 BXGC0027820 8Beta-Hydroxy-Delta9-Tetrahydrocannabinol C21H30O3 INKUWBOHCFHXTJ-BRWVUGGUSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)[C@@H](C1)O)(C)C InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17-/m1/s1 (6aR,8R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol 330.22 169652 84880 CHEMBL3586105 BXGC0027821 4-deoxypyridoxine 5'-phosphate C8H12NO5P RBCOYOYDYNXAFA-UHFFFAOYSA-N Cc1c(COP(=O)(O)O)cnc(c1O)C InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13) (5-hydroxy-4,6-dimethylpyridin-3-yl)methyl dihydrogen phosphate 233.05 95687 PLR CHEMBL1235333 BXGC0027822 n.a C22H36O5 IUFPYOKJDZVLEN-MDELZEAXSA-N C[C@H]1CC[C@@H](OC(=O)C)[C@]2(C)CC[C@@](O2)(/C=C/[C@](CC(=O)C1)(C)O)C(C)C InChI=1S/C22H36O5/c1-15(2)22-11-9-20(5,25)14-18(24)13-16(3)7-8-19(26-17(4)23)21(6,27-22)10-12-22/h9,11,15-16,19,25H,7-8,10,12-14H2,1-6H3/b11-9+/t16-,19+,20-,21-,22-/m0/s1 380.26 BXGC0027823 n.a C19H21NO5 MMMBWFLXCHRYGD-XCLFUZPHSA-N COc1cc2c(cc1O)C[C@@H]1c3c2c(O)c(OC)cc3CCN1(=O)C InChI=1S/C19H21NO5/c1-20(23)5-4-10-8-16(25-3)19(22)18-12-9-15(24-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-,20+/m1/s1 343.14 BXGC0027824 n.a C12H8N2O3 OTVHGXNVYMIHFH-UHFFFAOYSA-N Oc1cccc2c1n(=O)c1c(n2)c(O)ccc1 InChI=1S/C12H8N2O3/c15-9-5-2-4-8-11(9)13-7-3-1-6-10(16)12(7)14(8)17/h1-6,15-16H 228.05 BXGC0027825 n.a C19H21NO3 PJIOBHFHQZPYOX-INMULRNOSA-N CO[C@@H](c1ccc(cc1)OC)CN=C(/C=C/c1ccccc1)O InChI=1S/C19H21NO3/c1-22-17-11-9-16(10-12-17)18(23-2)14-20-19(21)13-8-15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,20,21)/b13-8+/t18-/m1/s1 (E)-N-[(2S)-2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide 311.15 11209134 CHEMBL444650 BXGC0027826 Isosamidin C21H22O7 VPDWBGHNQKUFNN-WOJBJXKFSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1 InChI=1S/C21H22O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1 [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate 386.14 442133 BXGC0027827 Tingenin B C28H36O4 QIRUFAFQGKOTKA-ZRWKYKNNSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C InChI=1S/C28H36O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-15,21,24,31-32H,9-13H2,1-6H3/t15-,21-,24-,25+,26-,27-,28+/m1/s1 (6aS,6bS,8aR,9S,11R,12aS,14aR)-3,9-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione 436.26 73147 CHEMBL402975 BXGC0027828 Rose oxide C10H18O CZCBTSFUTPZVKJ-VHSXEESVSA-N C[C@H]1CCO[C@@H](C1)C=C(C)C InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m0/s1 (2S,4S)-4-methyl-2-(2-methylprop-1-enyl)oxane 154.14 1712086 BXGC0027829 n.a C30H48O3 KOQBBUWNLZFEMV-SXDGTAOVSA-N CC([C@@H]1CC[C@]2([C@H]1C1=CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O)C InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t19-,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 (1S,3aS,5aS,5bR,7aR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid 456.36 13996060 BXGC0027830 3,9-Di-O-methylnissolin C18H18O5 RFFNFQZKHNKOPO-BBRMVZONSA-N COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2OC)OC InChI=1S/C18H18O5/c1-19-10-4-5-12-15(8-10)22-9-13-11-6-7-14(20-2)18(21-3)17(11)23-16(12)13/h4-8,13,16H,9H2,1-3H3/t13-,16-/m0/s1 (6aR,11aR)-3,9,10-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene 314.12 15689655 BXGC0027831 procyanidin B3 C30H26O12 XFZJEEAOWLFHDH-KIBWQBKSSA-N Oc1cc(O)c2c(c1)O[C@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29-/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 12967793 BXGC0027832 2,6,10,14-TETRAMETHYLHEPTADECANE C21H44 CIGFWENQAXVDOM-UHFFFAOYSA-N CCCC(CCCC(CCCC(CCCC(C)C)C)C)C InChI=1S/C21H44/c1-7-11-19(4)14-9-15-21(6)17-10-16-20(5)13-8-12-18(2)3/h18-21H,7-17H2,1-6H3 2,6,10,14-tetramethylheptadecane 296.34 29036 BXGC0027833 n.a C21H22O9 PPYDTOCUFRBPQR-YHFJPUIQSA-N OC[C@H]1O[C@@H](O[C@@H]2c3cccc(c3C(=O)c3c2cc(C)cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c1-8-5-10-15(12(24)6-8)17(26)14-9(3-2-4-11(14)23)20(10)30-21-19(28)18(27)16(25)13(7-22)29-21/h2-6,13,16,18-25,27-28H,7H2,1H3/t13-,16-,18+,19-,20-,21+/m1/s1 418.13 BXGC0027834 Longispinogenin 3-O-beta-D-glucuronopyranoside C36H58O9 IYGXHRZVCNKBPQ-SEFWGABYSA-N OC[C@@]12CCC(CC2C2=CCC3[C@@]([C@@]2(C[C@@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C InChI=1S/C36H58O9/c1-31(2)14-15-36(18-37)20(16-31)19-8-9-22-33(5)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)32(3,4)21(33)10-13-34(22,6)35(19,7)17-23(36)38/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20?,21?,22?,23-,24-,25-,26-,27+,28-,30-,33-,34+,3 (2S,3S,4S,5R,6S)-6-[[(3S,6aR,6bS,8S,8aS,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 634.41 9917314 BXGC0027835 Ginkgolide A C20H24O9 FPUXKXIZEIDQKW-SFAAGJDISA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)CC(C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8?,9-,10+,11+,15+,17-,18?,19-,20-/m1/s1 408.14 24883855 BXGC0027836 n.a C14H20O2 CJYUTPXYHGLSIV-JTNHKYCSSA-N CC(=C)[C@@H]1CC[C@@H]2C(=C(C)C(=O)C[C@H]2O)C1 InChI=1S/C14H20O2/c1-8(2)10-4-5-11-12(6-10)9(3)13(15)7-14(11)16/h10-11,14,16H,1,4-7H2,2-3H3/t10-,11-,14-/m1/s1 220.15 BXGC0027837 Thalicthuberine C21H23NO4 DDCILWXYWBKXKC-UHFFFAOYSA-N COc1cc(CCN(C)C)c2c(c1OC)c1cc3OCOc3cc1cc2 InChI=1S/C21H23NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h5-6,9-11H,7-8,12H2,1-4H3 2-(1,2-dimethoxynaphtho[2,1-f][1,3]benzodioxol-4-yl)-N,N-dimethylethanamine 353.16 11245138 CHEMBL518852 BXGC0027838 Isochromophilone III C19H25ClO4 GJRRBURMULHWIH-XXAKLLPISA-N CC[C@@H](/C=C(/C=C/C1=CC2=C(Cl)C(=O)[C@@]([C@H]([C@@H]2CO1)O)(C)O)\C)C InChI=1S/C19H25ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-9,11,15,17,21,23H,5,10H2,1-4H3/b7-6+,12-8+/t11-,15+,17-,19-/m0/s1 (7S,8S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 352.14 10831872 BXGC0027839 2-(2,4-dihydroxy-5-prenylphenyl)-5,6-methylenedioxybenzofuran C20H18O5 SOYHFIGRYCLZKD-UHFFFAOYSA-N CC(=CCc1cc(c(cc1O)O)c1oc2c(c1)cc1c(c2)OCO1)C InChI=1S/C20H18O5/c1-11(2)3-4-12-5-14(16(22)8-15(12)21)18-6-13-7-19-20(24-10-23-19)9-17(13)25-18/h3,5-9,21-22H,4,10H2,1-2H3 4-furo[2,3-f][1,3]benzodioxol-6-yl-6-(3-methylbut-2-enyl)benzene-1,3-diol 338.12 15953774 CHEMBL524641 BXGC0027840 n.a C16H12O13S2 PGSYMGVPRBHBAV-UHFFFAOYSA-L COc1ccc(cc1[O-])c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)O)[O-])OS(=O)(=O)O InChI=1S/C16H12O13S2/c1-26-11-3-2-7(4-9(11)17)15-16(29-31(23,24)25)14(19)13-10(18)5-8(6-12(13)27-15)28-30(20,21)22/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)/p-2 [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3-sulfonatooxychromen-7-yl] sulfate 473.96 21676171 BXGC0027841 [17-(1-Dimethylamino-Ethyl)-10,13-Dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-Methyl-Amine C24H42N2 ODQOCJVSQCAFKC-GSTPBQSSSA-N CN[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C InChI=1S/C24H42N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h9,16-19,21-22,25H,7-8,10-15H2,1-6H3/t16-,17-,18-,19-,21-,22-,23-,24+/m0/s1 (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine 358.33 11268352 50421634 CHEMBL137721 BXGC0027842 n.a C15H20O FVUXXIFTPFHLIQ-RYUDHWBXSA-N C=C1CC[C@H]2[C@@H](C1)Cc1c(C2(C)C)cco1 InChI=1S/C15H20O/c1-10-4-5-12-11(8-10)9-14-13(6-7-16-14)15(12,2)3/h6-7,11-12H,1,4-5,8-9H2,2-3H3/t11-,12-/m0/s1 216.15 BXGC0027843 2-Methoxy-4-(3-oxobutyl)phenyl beta-D-glucopyranoside C17H24O8 GXSGZLLXMDVQAS-NQNKBUKLSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)CCC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O8/c1-9(19)3-4-10-5-6-11(12(7-10)23-2)24-17-16(22)15(21)14(20)13(8-18)25-17/h5-7,13-18,20-22H,3-4,8H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1 4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one 356.15 90743708 BXGC0027844 n.a C54H50O8 CEXVGDLGKOJDMY-CWKLFTOFSA-N C=CCc1ccc(cc1)Oc1cc(CC=C)cc2c1O[C@H](COc1ccc(cc1c1cc(CC=C)ccc1O)CC=C)[C@H](O2)c1cc(O)c(c(c1)Oc1ccc(cc1)CC=C)O InChI=1S/C54H50O8/c1-6-11-35-16-22-41(23-17-35)59-48-33-40(32-46(56)52(48)57)53-51(34-58-47-27-21-38(14-9-4)29-44(47)43-28-37(13-8-3)20-26-45(43)55)62-54-49(30-39(15-10-5)31-50(54)61-53)60-42-24-18-36(12-7-2)19-25-42/h6-10,16-33,51,53,55-57H,1-5,11-15,34H 826.35 BXGC0027845 morroniside C17H26O11 YTZSBJLNMIQROD-HVOIIHJLSA-N OC[C@H]1O[C@@H](OC2OC=C(C3C2C(C)OC(C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6?,7?,9-,10?,11?,12-,13+,14-,16?,17+/m1/s1 methyl 3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 406.15 56843478 BXGC0027846 actein C37H56O11 NEWMWGLPJQHSSQ-UHFFFAOYSA-N CC(=O)OC1CC23CC43CCC(C(C4CCC2C2(C1(C)C1C(C)CC3(OC1C2)OC(C1(C3O1)C)O)C)(C)C)OC1OCC(C(C1O)O)O InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3 676.38 15558324 BXGC0027847 Plathymenin C15H12O6 ZIKILYZOICUSQT-AWEZNQCLSA-N O=C1C[C@H](Oc2c1cc(O)c(c2)O)c1ccc(c(c1)O)O InChI=1S/C15H12O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-4,6,14,16,18-20H,5H2/t14-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 102196479 BXGC0027848 Thujaplicatin, tri-O-methyl- C23H28O7 QFFURUDOUPSWTF-DLBZAZTESA-N COc1ccc(cc1OC)C[C@H]1COC(=O)[C@@H]1Cc1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O7/c1-25-18-7-6-14(10-19(18)26-2)8-16-13-30-23(24)17(16)9-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,10-12,16-17H,8-9,13H2,1-5H3/t16-,17+/m0/s1 (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 416.18 384878 CHEMBL1990222 BXGC0027849 n.a C16H27NO3 LCDBRGPJMWXDGF-ZIAGYGMSSA-N CC=CCCCCC(=O)[C@H](C(=O)N1CCC[C@@H]1CO)C InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h3-4,13-14,18H,5-12H2,1-2H3/t13-,14-/m1/s1 281.2 BXGC0027850 n.a C15H19Br2ClO2 OHWBWBOWCXAQRI-AQMAUFLZSA-N BrC=C=C[C@@H]1O[C@@H](C)/C=C/C[C@@H]([C@H]2O[C@H](C1)[C@H](Cl)C2)Br InChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2+/t3-,10+,11+,12+,13-,14+,15-/m1/s1 423.94 BXGC0027851 n.a C48H78O21 KXKQTIWNCRMOCJ-JVOLWNJSSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@H]([C@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1OO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H78O21/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)67-41-34(58)32(56)30(54)26(66-41)17-63-40-36(60)33(57)37(25(16-49)65-40)68-69-42-35(59)31(55)29(53)21(3)64-42/h8,19-21,23-4 990.5 BXGC0027852 citflavanone C20H18O5 JTJIFFUHXHGAOQ-INIZCTEOSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2O)(C)C InChI=1S/C20H18O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-8,10,16,21,23H,9H2,1-2H3/t16-/m0/s1 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one 338.12 14187086 BXGC0027853 Licorisoflavan C C26H30O5 NPCBOHBGCANYKG-INIZCTEOSA-N COc1c2C[C@@H](COc2cc(c1CC=C(C)C)O)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C26H30O5/c1-15(2)6-7-18-22(28)13-23-20(24(18)29-5)12-16(14-30-23)17-8-9-21(27)19-10-11-26(3,4)31-25(17)19/h6,8-11,13,16,27-28H,7,12,14H2,1-5H3/t16-/m0/s1 8-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol 422.21 76332672 CHEMBL3125428 BXGC0027854 Ethosuximide C7H11NO2 HAPOVYFOVVWLRS-UHFFFAOYSA-N CC1(CC)CC(=NC1=O)O InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) 3-ethyl-3-methylpyrrolidine-2,5-dione 141.08 3291 DB00593 50240424 CHEMBL696 BXGC0027855 Mezzettiaside 11 C32H54O13 ZHVXITBCDFFAFT-LEJNOGAASA-N CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)CCCCC InChI=1S/C32H54O13/c1-8-10-12-13-14-16-18-38-31-25(37)28(26(19(3)39-31)44-24(36)17-15-11-9-2)45-32-30(43-23(7)35)29(42-22(6)34)27(20(4)40-32)41-21(5)33/h19-20,25-32,37H,8-18H2,1-7H3/t19-,20-,25+,26-,27-,28-,29+,30+,31+,32-/m0/s1 [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate 646.36 10394451 CHEMBL453334 BXGC0027856 Cloven C15H24 MKZIRHIVARSBHI-CFVMTHIKSA-N C[C@@]12CCC[C@]3(C2)[C@@H](CC1)C(C=C3)(C)C InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14+,15-/m0/s1 (3aR,7R,9aS)-1,1,7-trimethyl-5,6,8,9,9a,10-hexahydro-4H-tricyclo[6.3.1.0^{1,5}]dodecane 204.19 11229486 BXGC0027857 Octyl acetate C10H20O2 WOYWLLHHWAMFCB-JTQLQIEISA-N CCCC[C@@H](COC(=O)C)CC InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1 [(2S)-2-ethylhexyl] acetate 172.15 10654786 BXGC0027858 Angoroside C C36H48O19 KLQXMRBGMLHBBQ-RMKNXTFCSA-N COc1ccc(cc1O)CCOC1OC(COC2OCC(C(C2O)O)O)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+ [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.28 14413436 BXGC0027859 4-geranyloxy-5-methyl coumarin C20H24O3 DYCCFDCWPCLBHV-RVDMUPIBSA-N C/C(=C\COc1cc(=O)oc2c1c(C)ccc2)/CCC=C(C)C InChI=1S/C20H24O3/c1-14(2)7-5-8-15(3)11-12-22-18-13-19(21)23-17-10-6-9-16(4)20(17)18/h6-7,9-11,13H,5,8,12H2,1-4H3/b15-11+ 312.17 129866803 BXGC0027860 phantomolin C21H26O6 YNGLXZUKGYZCFL-YUZMFRNZSA-N CCO[C@]12/C=C(/C)\C[C@@H]([C@@H]3[C@@H]([C@@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1 374.17 5281493 CHEMBL1172884 BXGC0027861 Heramandiol C14H14O5 QWQZTILKTKQJTA-ZSOXZCCMSA-N OCC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(O)C InChI=1S/C14H14O5/c1-14(17,7-15)11-6-9-10(18-11)4-2-8-3-5-12(16)19-13(8)9/h2-5,11,15,17H,6-7H2,1H3/t11-,14?/m0/s1 (8S)-8-(1,2-dihydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one 262.08 5318019 BXGC0027862 Genipin C11H14O5 AZKVWQKMDGGDSV-BCMRRPTOSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 226.08 442424 CHEMBL459016 BXGC0027863 Dihydrokaempferide C16H14O6 CKDYDMSDCNQHEB-JKSUJKDBSA-N COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3/t15-,16+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 302.08 21721857 CHEMBL458480 BXGC0027864 Broussonetine R C18H31NO6 IDNFDNMPJCCARF-JVNHZCFISA-N OCCCCC1=C(CC[C@H]([C@H]2N[C@@H]([C@H]([C@@H]2O)O)CO)O)C(=O)CCC1 InChI=1S/C18H31NO6/c20-9-2-1-4-11-5-3-6-14(22)12(11)7-8-15(23)16-18(25)17(24)13(10-21)19-16/h13,15-21,23-25H,1-10H2/t13-,15-,16-,17-,18-/m1/s1 2-[(3R)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one 357.22 10594515 BXGC0027865 cedrene C15H24 IRAQOCYXUMOFCW-JISICJPESA-N CC1=CC[C@]23CC1C(C)(C)[C@H]2CC[C@@H]3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12?,13+,15+/m0/s1 204.19 17750987 BXGC0027866 n.a C24H20O11 KPCZMMVSSKXJSE-XQKZCQIMSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2c2cc4ccc(=O)oc4cc2O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H20O11/c25-9-16-20(29)21(30)22(31)24(34-16)33-14-4-1-10-2-5-18(28)35-23(10)19(14)12-7-11-3-6-17(27)32-15(11)8-13(12)26/h1-8,16,20-22,24-26,29-31H,9H2/t16-,20-,21+,22-,24-/m1/s1 8-(7-hydroxy-2-oxochromen-6-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 484.1 56955041 BXGC0027867 (23E)-3beta-Hydroxy-25-hydroperoxytirucallane-8,23-diene-7-one C30H48O4 GKUSRUNEHWJUSA-XQEGXIPOSA-N OOC(/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)(C)C InChI=1S/C30H48O4/c1-19(10-9-14-26(2,3)34-33)20-11-17-30(8)25-21(12-16-29(20,30)7)28(6)15-13-24(32)27(4,5)23(28)18-22(25)31/h9,14,19-20,23-24,32-33H,10-13,15-18H2,1-8H3/b14-9+/t19-,20-,23-,24-,28+,29-,30+/m0/s1 (3S,5R,10S,13S,14S,17S)-17-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 472.36 44478412 CHEMBL1080614 BXGC0027868 HMS3352H01 C17H26O11 YTZSBJLNMIQROD-UHFFFAOYSA-N OCC1OC(OC2OC=C(C3C2C(C)OC(C3)O)C(=O)OC)C(C(C1O)O)O InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3 methyl 3-hydroxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 406.15 12312977 BXGC0027869 n.a C20H18O7 RZIWMSJDPYUACC-MNVSYLFESA-N OC[C@@H]1[C@@H](OC[C@H]1C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14+,20-/m0/s1 370.11 BXGC0027870 4-methylcholest-7-en-3-ol C28H48O LMYZQUNLYGJIHI-DOQVYVCQSA-N CC(CCC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22?,23+,24+,25+,26+,27-,28+/m1/s1 (3S,4S,5S,9R,10S,13R,14R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 50990062 BXGC0027871 4-Methoxy-2,3,6-trimethylphenol C10H14O2 SJIRRMZHJWPOCJ-UHFFFAOYSA-N COc1cc(C)c(c(c1C)C)O InChI=1S/C10H14O2/c1-6-5-9(12-4)7(2)8(3)10(6)11/h5,11H,1-4H3 4-methoxy-2,3,6-trimethylphenol 166.1 297360 BXGC0027872 n.a C31H30Br6N4O11 TURTULDFIIAPTC-SVWNRAJFSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NC[C@@H](COc1c(Br)cc(cc1Br)[C@H](CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O)O)O InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t13-,20-,26- 1107.7 BXGC0027873 Mukurozioside IIb C50H84O28 JTFUZUKZRPQJLA-KWFHGHCESA-N OC[C@H]1O[C@@H](OC/C(=C\CC/C(=C/CC/C(=C/O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H]( InChI=1S/C50H84O28/c1-18(10-8-12-19(2)16-67-49-43(77-47-39(65)35(61)29(55)23(6)71-47)41(31(57)25(14-51)73-49)75-45-37(63)33(59)27(53)21(4)69-45)11-9-13-20(3)17-68-50-44(78-48-40(66)36(62)30(56)24(7)72-48)42(32(58)26(15-52)74-50)76-46-38(64)34(60)28(54)22( (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2Z,6E,10E)-11-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-2,6,10-trimethylundeca-2,6,10-trienoxy]-6-(hydroxymethyl)-3-[(2S, 1132.51 11968779 BXGC0027874 n.a C34H26O22 QLLMARJXKLXEEY-ICKPPUSESA-N O[C@@H]1C2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-17(40)6-11-20(26(28)46)19-10(5-16(39)23(43)25(19)45)32(50)52-7-18-24(44)29(55-33(11)51)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,24,27,29,34-47H,7H2/t18?,24-,27-,29?,34+/m1/s1 786.09 15958476 BXGC0027875 2-Methoxyfuranodiene C16H22O2 NWLNPDFDTSFGEU-QAZZFAKDSA-N COC1C/C(=C/Cc2c(C/C(=C/1)/C)occ2C)/C InChI=1S/C16H22O2/c1-11-5-6-15-13(3)10-18-16(15)9-12(2)8-14(7-11)17-4/h5,8,10,14H,6-7,9H2,1-4H3/b11-5+,12-8+ (5E,9E)-8-methoxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan 246.16 6325622 BXGC0027876 18,19-dehydrocorynoxinic acid C21H24N2O4 ZGSZUQKKUBVUPV-DPVGDGHMSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1C=C)CC[C@]12C(=Nc2c1cccc2)O)/C(=O)O InChI=1S/C21H24N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-27-2)19(24)25/h3-7,12-14,18H,1,8-11H2,2H3,(H,22,26)(H,24,25)/b15-12+/t13-,14+,18+,21+/m1/s1 (E)-2-[(3S,6'S,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid 368.17 24970642 CHEMBL521425 BXGC0027877 n.a C10H16O TYDDWHVJHGIJCW-UHFFFAOYSA-N C=CC(=CCC(C(=C)C)O)C InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3 2,6-dimethylocta-1,5,7-trien-3-ol 152.12 119847 BXGC0027878 indoxyl C8H7NO PCKPVGOLPKLUHR-UHFFFAOYSA-N Oc1c[nH]c2c1cccc2 InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H 1H-indol-3-ol 133.05 50591 BXGC0027879 Patuletin 7-(6-isovalerylglucoside) C27H30O14 SOEZANHKTWLRIX-BAHLFPRBSA-N COc1c(O[C@@H]2O[C@H](COC(=O)CC(C)C)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O InChI=1S/C27H30O14/c1-10(2)6-17(30)38-9-16-19(31)22(34)24(36)27(41-16)40-15-8-14-18(21(33)26(15)37-3)20(32)23(35)25(39-14)11-4-5-12(28)13(29)7-11/h4-5,7-8,10,16,19,22,24,27-29,31,33-36H,6,9H2,1-3H3/t16-,19-,22+,24-,27-/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate 578.16 10370955 CHEMBL474868 BXGC0027880 Decasilate C12H22O2 AWNIQMQADACLCJ-HJWRWDBZSA-N CCCCC/C=C\CCC(=O)OCC InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8- ethyl (Z)-dec-4-enoate 198.16 5463488 BXGC0027881 n.a C15H12O8 JSEPSLOCPQODTM-ZCFIWIBFSA-N CCOC(=O)[C@@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3/t6-/m1/s1 320.05 BXGC0027882 proanthocyanidin C31H28O12 JPFCOVZKLAXXOE-NFJBMHMQSA-N COc1c(O)cc(cc1O)[C@H]1Oc2c(C[C@H]1O)c(O)cc(c2[C@@H]1[C@@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28-,29-/m1/s1 (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 592.16 9808627 50260060 CHEMBL503797 BXGC0027883 dihydromollugin C17H18O4 AKPYYGWMASCNAF-UHFFFAOYSA-N COC(=O)c1c2CCC(Oc2c2c(c1O)cccc2)(C)C InChI=1S/C17H18O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-7,18H,8-9H2,1-3H3 methyl 6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate 286.12 10779560 CHEMBL459117 BXGC0027884 n.a C22H34O4 VMWOMELLRUSCGH-GASUILBMSA-N CC(=O)O[C@@H]1CC(C)(C)[C@H]2[C@@](C1)(C)[C@@H](CC/C(=C\C(=O)O)/C)C(=C)CC2 InChI=1S/C22H34O4/c1-14(11-20(24)25)7-9-18-15(2)8-10-19-21(4,5)12-17(26-16(3)23)13-22(18,19)6/h11,17-19H,2,7-10,12-13H2,1,3-6H3,(H,24,25)/b14-11-/t17-,18+,19+,22-/m1/s1 362.25 BXGC0027885 n.a C19H28O3 QISMGWFBZFTTPB-IZDXYOOQSA-N O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2 InChI=1S/C19H28O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11,13-15,17,21H,3-10H2,1-2H3/t11-,13+,14+,15+,17-,18-,19+/m1/s1 (5R,8S,9S,10S,13R,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione 304.2 99571971 BXGC0027886 feddeiphenol C C21H26O9 UXILCDJDNKCMJG-PMACEKPBSA-N OCCC(=O)c1cc(O)c(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)OC)O)CO InChI=1S/C21H26O9/c1-27-16-5-4-12(9-17(16)28-2)20(26)19(11-23)30-21-15(25)8-13(10-18(21)29-3)14(24)6-7-22/h4-5,8-10,19-20,22-23,25-26H,6-7,11H2,1-3H3/t19-,20-/m0/s1 1-[4-[(1S,2S)-1-(3,4-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy-3-hydroxy-5-methoxyphenyl]-3-hydroxypropan-1-one 422.16 54753845 BXGC0027887 10-Acetylgenipiside C19H26O11 LOXQKSBAJJTUOX-BZDYRZRUSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)COC(=O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H26O11/c1-8(21)27-6-9-3-4-10-11(17(25)26-2)7-28-18(13(9)10)30-19-16(24)15(23)14(22)12(5-20)29-19/h3,7,10,12-16,18-20,22-24H,4-6H2,1-2H3/t10-,12-,13-,14-,15+,16-,18+,19+/m1/s1 methyl (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 430.15 6324916 CHEMBL1078435 BXGC0027888 lantanone C25H26O12 FHBWUJAADRENKL-SDPBRJMTSA-N COc1c(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC InChI=1S/C25H26O12/c1-11(26)34-10-18-20(28)22(30)23(31)25(37-18)36-17-9-16-19(21(29)24(17)33-3)14(27)8-15(35-16)12-4-6-13(32-2)7-5-12/h4-9,18,20,22-23,25,28-31H,10H2,1-3H3/t18-,20-,22+,23-,25-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate 518.14 10744475 CHEMBL496041 BXGC0027889 n.a C37H61NO14 LOJFCOBMHWVESZ-DKTKLWATSA-N O=CC[C@H]1C[C@H](C)[C@@H](O)/C=C/C=C/C[C@@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@H]([C@](C1)(C)O)OC(=O)C)OC)O)C InChI=1S/C37H61NO14/c1-20-17-25(15-16-39)33(34(46-9)27(42)18-28(43)47-21(2)13-11-10-12-14-26(20)41)52-36-31(44)30(38(7)8)32(22(3)49-36)51-29-19-37(6,45)35(23(4)48-29)50-24(5)40/h10-12,14,16,20-23,25-27,29-36,41-42,44-45H,13,15,17-19H2,1-9H3/b11-10+,14-12+ 743.41 BXGC0027890 n.a C38H46O17 IKCARCQMVRQWIG-SKDYSQMKSA-N COc1cc(ccc1OC(=O)C)[C@H]1OC[C@@H]([C@@H]1CO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)Cc1ccc(c(c1)OC)OC(=O)C InChI=1S/C38H46O17/c1-19(39)47-18-33-35(52-22(4)42)36(53-23(5)43)37(54-24(6)44)38(55-33)49-17-28-27(13-25-9-11-29(50-20(2)40)31(14-25)45-7)16-48-34(28)26-10-12-30(51-21(3)41)32(15-26)46-8/h9-12,14-15,27-28,33-38H,13,16-18H2,1-8H3/t27-,28-,33+,34+,35+,36-, 774.27 BXGC0027891 l-Glaucine C21H25NO4 RUZIUYOSRDWYQF-OAHLLOKOSA-N COc1cc2c(cc1OC)C[C@@H]1c3c2c(OC)c(OC)cc3CCN1C InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m1/s1 (6aR)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 355.18 1078819 BXGC0027892 ((4S,4As,5S,8As)-8A-Hydroxy-3,4A,5-Trimethyl-4,4A,5,6,7,8,8A,9-Octahydronaphtho[2,3-B]Furan-4-Yl)2-Methylbut-2-Enoate C20H28O4 WPNXICJHRZQRMC-HUVTZIOQSA-N C/C=C(\C(=O)O[C@@H]1c2c(C)coc2C[C@@]2([C@@]1(C)[C@@H](C)CCC2)O)/C InChI=1S/C20H28O4/c1-6-12(2)18(21)24-17-16-13(3)11-23-15(16)10-20(22)9-7-8-14(4)19(17,20)5/h6,11,14,17,22H,7-10H2,1-5H3/b12-6-/t14-,17+,19-,20-/m0/s1 [(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 332.2 76319166 CHEMBL2252624 BXGC0027893 4-(3-Oxobutyl)phenyl 2-O-cinnamoyl-6-O-galloyl-beta-D-glucopyranoside C32H32O12 AHHMQRHEIDUWPG-SIHJTGPPSA-N CC(=O)CCc1ccc(cc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccccc1)O)O InChI=1S/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-26(36)14-11-19-5-3-2-4-6-19)29(39)28(38)25(43-32)17-41-31(40)21-15-23(34)27(37)24(35)16-21/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+/t25-,28-,29+,30-,32-/m1/s1 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 608.19 10746265 BXGC0027894 Artemisia acetate C12H20O2 NGIKFWJEQGLTBM-NSHDSACASA-N C=CC([C@H](C=C(C)C)OC(=O)C)(C)C InChI=1S/C12H20O2/c1-7-12(5,6)11(8-9(2)3)14-10(4)13/h7-8,11H,1H2,2-6H3/t11-/m0/s1 [(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] acetate 196.15 14890510 BXGC0027895 n.a C30H50O JFSHUTJDVKUMTJ-FKZBLDDMSA-N O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24-,27+,28-,29+,30+/m0/s1 (3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 426.39 BXGC0027896 n.a C25H28O7 ZJRPDIPXWGIHRB-KBOJRLNKSA-N CC(=CC[C@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2=O)O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,23,25-29,31H,3,6,9H2,1-2,4H3/t14-,23-,25+/m0/s1 440.18 124413654 BXGC0027897 lucyin A C30H46O5 MFGKQCGZFKURGT-JBGSRZDXSA-N O=C[C@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC([C@H](C1)O)(C)C)C(=O)O)C)C InChI=1S/C30H46O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20?,21-,22+,23+,26+,27+,28-,29-,30-/m1/s1 (3S,4aR,6aR,6aS,6bR,9S,10S,12aR,14bR)-9-formyl-3,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 486.33 192614 BXGC0027898 Eupaglehnin C C20H26O5 LQAWDKQOLJURMN-ZYFSSSTKSA-N C/C=C(\C(=O)O[C@@H]1C/C(=C\CC/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)/CO InChI=1S/C20H26O5/c1-5-15(11-21)20(23)25-17-10-13(3)8-6-7-12(2)9-16-18(17)14(4)19(22)24-16/h5,8-9,16-18,21H,4,6-7,10-11H2,1-3H3/b12-9-,13-8-,15-5-/t16-,17-,18+/m1/s1 [(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate 346.18 101190707 BXGC0027899 n.a C41H66O13 RROGHRHLBLVQSG-OGTUGVHCSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](OC[C@@H]([C@H]2O)O)O[C@@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24+,25-,26-,2 766.45 BXGC0027900 Tetuin C21H20O10 WTYYPLMAODUDGW-QOUKUZOOSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31-20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-22,24-28H,8H2/t14-,16-,18+,19-,21+/m1/s1 5,7-dihydroxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 5321896 BXGC0027901 Maesagenin A C30H48O5 JMXXZKJTESCMFN-ZNZQLMRISA-N O=C[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CCC3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,16,18-24,32-35H,9-15H2,1-7H3/t18-,19?,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 (3R,4R,4aR,5R,6aR,6aS,6bR,10S,12aR,14bS)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde 488.35 10719817 BXGC0027902 n.a C30H26O11 HLOYODWMNGTCGH-OFPSWZBWSA-N Oc1cc(O)c(c(c1)O)C[C@@H]1Oc2c([C@@H]1c1ccc(c(c1)O)O)c1O[C@@H]([C@H](Cc1c(c2)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27+,29+/m0/s1 562.15 BXGC0027903 n.a C25H28Br4N4O7 TXXZXTFOPHJWJG-WIHVIGOGSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)CN=C(C2)C(=O)NCCCCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O InChI=1S/C25H28Br4N4O7/c1-38-18-12(26)7-24(20(34)16(18)28)9-14(32-11-24)22(36)30-5-3-4-6-31-23(37)15-10-25(40-33-15)8-13(27)19(39-2)17(29)21(25)35/h7-8,20-21,34-35H,3-6,9-11H2,1-2H3,(H,30,36)(H,31,37)/t20-,21-,24-,25+/m0/s1 811.87 BXGC0027904 (20S)-3beta-[2-O,3-O-Bis(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]-20,29-dihydroxydammara-24-ene-21-oic acid 2-O-(beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl ester C66H110O32 SXTNPYLXWVZZKC-AREBZDSDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H] InChI=1S/C66H110O32/c1-25(2)11-10-17-66(86,61(85)98-59-53(96-58-51(84)46(79)40(73)31(21-67)91-58)47(80)41(74)33(93-59)23-87-55-48(81)43(76)37(70)26(3)88-55)30-14-19-64(8)29(30)12-13-35-62(6)18-16-36(63(7,24-69)34(62)15-20-65(35,64)9)94-60-54(97-57-50(83)4 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (2S)-2-hydroxy-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydro 1414.7 46844883 BXGC0027905 (20R,24S)-3beta-Hydroxy-24-hydroperoxytirucallane-8,25-diene-7-one C30H48O4 DYSGKRAFNMJFSM-GIXIAERCSA-N OO[C@H](C(=C)C)CC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H48O4/c1-18(2)23(34-33)10-9-19(3)20-11-16-30(8)26-21(12-15-29(20,30)7)28(6)14-13-25(32)27(4,5)24(28)17-22(26)31/h19-20,23-25,32-33H,1,9-17H2,2-8H3/t19-,20+,23+,24+,25+,28-,29+,30-/m1/s1 (3S,5R,10S,13S,14S,17S)-17-[(2R,5S)-5-hydroperoxy-6-methylhept-6-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 472.36 44478409 CHEMBL1077646 BXGC0027906 n.a C35H46O20 MGCIVWNKCIWQHX-JBMHQIHKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@@H]([C@@H]2O)OC(=O)C=Cc2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/t14-,21+,22+,24 786.26 BXGC0027907 Arundoin C31H52O MRNPHCMRIQYRFU-KXUMSINMSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]1C2=CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CC[C@@H]1C(C)C)C)C)C InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1 (3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene 440.4 12308619 BXGC0027908 Ginsenoside C C53H90O22 NODILNFGTFIURN-NHMFXPJMSA-N OCC1OC(O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)(CCC=C(C)C)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)7 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydr 1078.59 5458674 BXGC0027909 n.a C46H34O30 ZVFDKYBWZMATCT-VKMYWLHJSA-N O[C@@H]1CO[C@@]([C@H]([C@H]1O)O)(O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O InChI=1S/C46H34O30/c47-9-1-6-14(28(55)24(9)51)15-7(2-10(48)25(52)29(15)56)43(67)74-37-13(5-71-41(6)65)73-42(66)8-3-11(49)26(53)30(57)16(8)17-20-18(32(59)35(62)31(17)58)19-21-22(34(61)36(63)33(19)60)23(38(75-45(21)69)39(37)76-44(20)68)46(70)40(64)27(54)12( 1066.11 BXGC0027910 stigmastanol C29H52O LGJMUZUPVCAVPU-QWANIPNWSA-N CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC[C@@H]2C1(C)CCC(C2)O)C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22-,23?,24?,25?,26?,27?,28?,29?/m0/s1 (5S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 416.4 16219965 BXGC0027911 rhyncophylline C22H28N2O4 DAXYUDFNWXHGBE-QCJVZUPCSA-N CO/C=C(\[C@H]1CC2N(C[C@@H]1CC)CCC12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19?,22?/m0/s1 methyl (E)-2-[(6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 384.2 3033948 BXGC0027912 n.a C14H17NO5 OBJREHLZEIEGDU-LNNRFACYSA-N N#CCc1ccc(cc1)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13-,14-/m1/s1 279.11 BXGC0027913 4'-Omethylbrazilin C17H16O5 JQAUIXHZBLPCQH-DLBZAZTESA-N COc1cc2c(cc1O)C[C@@]1([C@H]2c2ccc(cc2OC1)O)O InChI=1S/C17H16O5/c1-21-15-6-12-9(4-13(15)19)7-17(20)8-22-14-5-10(18)2-3-11(14)16(12)17/h2-6,16,18-20H,7-8H2,1H3/t16-,17+/m0/s1 (6aS,11bR)-10-methoxy-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9-triol 300.1 13846678 CHEMBL2207722 BXGC0027914 galgravin C22H28O5 JLJAVUZBHSLLJL-UPTANEPISA-N COc1cc(ccc1OC)C1O[C@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22?/m1/s1 (2R,3R,4R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane 372.19 102004935 BXGC0027915 alpha-Agarofuran C15H24O ZLQADKTVJQXDIG-NWANDNLSSA-N CC1=CCC[C@]2([C@]31C[C@@H](C(O3)(C)C)CC2)C InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m0/s1 220.18 6428321 BXGC0027916 Threo-dihydroxydehydrodiconiferyl alcohol C20H24O8 APJXMEVQVACVMD-YKXNEBCKSA-N OCC(C(c1cc2c(c(c1)OC)OC([C@H]2CO)c1ccc(c(c1)OC)O)O)O InChI=1S/C20H24O8/c1-26-16-6-10(3-4-14(16)23)19-13(8-21)12-5-11(18(25)15(24)9-22)7-17(27-2)20(12)28-19/h3-7,13,15,18-19,21-25H,8-9H2,1-2H3/t13-,15?,18?,19?/m0/s1 1-[(3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,2,3-triol 392.15 5317204 BXGC0027917 brachyposide A C29H36O15 CWONGSUNXBJOMK-LRWUGFCWSA-N OC/C=C/c1ccc2c(c1)O[C@H]([C@@H](O2)CO)c1ccc(cc1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H36O15/c30-7-1-2-14-3-6-18-19(8-14)43-25(20(10-31)42-18)16-5-4-15(9-17(16)33)41-27-24(36)23(35)22(34)21(44-27)11-39-28-26(37)29(38,12-32)13-40-28/h1-6,8-9,20-28,30-38H,7,10-13H2/b2-1+/t20-,21+,22+,23-,24+,25-,26-,27+,28+,29+/m0/s1 624.21 132494164 BXGC0027918 baohuoside VII C33H40O15 VCWUZNQATFVWGL-ITFJRHMYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-23(38)31(29(46-30(17)21)15-6-8-16(43-4)9-7-15)48-32-27(42)25(40)28(14(3)44-32)47-33-26(41)24(39)22(37)20(12-34)45-33/h5-9,11,14,20,22,24-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22+,24-,25-,26+,27+,28-,32 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 676.24 5492427 BXGC0027919 borapetoside C C27H36O11 RBPCODNTTHTSFN-ZDMQDBCMSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=CCC3)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H36O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16-,17+,18-,19+,20+,21-,22+,25-,26+,27-/m0/s1 methyl (2S,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate 536.23 15934414 CHEMBL1097581 BXGC0027920 5-acetoxyl-2,6,8-trimethylchromone 7-O-beta-D-glucopyranoside C20H24O10 LWUPJUOQFDZAMI-CTXHMNPMSA-N OC[C@H]1O[C@@H](Oc2c(C)c(OC(=O)C)c3c(c2C)oc(cc3=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-7-5-11(23)13-18(27-7)8(2)17(9(3)19(13)28-10(4)22)30-20-16(26)15(25)14(24)12(6-21)29-20/h5,12,14-16,20-21,24-26H,6H2,1-4H3/t12-,14-,15+,16-,20+/m1/s1 [2,6,8-trimethyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl] acetate 424.14 11743072 BXGC0027921 Quinovic acid glycoside 2 C42H66O14 BZXXSUZFEIFGEX-LCSOEGAZSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-35-32(48)33(28(44)21(3)53-35)56-34-31(47)30(46)29(45)23(18-43)54-34/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4 794.45 44593500 CHEMBL443179 BXGC0027922 n.a C14H20O3 QZPGDWIOTPDRKE-BEVHLOIGSA-N CC(=O)/C=C/[C@@]1(C)C(=O)[C@]2(CCC1(C)C)CO2 InChI=1S/C14H20O3/c1-10(15)5-6-13(4)11(16)14(9-17-14)8-7-12(13,2)3/h5-6H,7-9H2,1-4H3/b6-5+/t13-,14-/m0/s1 236.14 BXGC0027923 HEXADECANE C16H33 VHOGADCBMMJONL-UHFFFAOYSA-N CCCCCCCCCCCCCCC[CH2] InChI=1S/C16H33/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1,3-16H2,2H3 hexadecane 226.27 172416 BXGC0027924 ervine C14H8N2O2 FZLISVGXWLVEPB-UHFFFAOYSA-N Oc1ccc2c(c1)c1ccnc3c1n2c(=O)cc3 InChI=1S/C14H8N2O2/c17-8-1-3-12-10(7-8)9-5-6-15-11-2-4-13(18)16(12)14(9)11/h1-7,17H 236.06 158929 CHEMBL454311 BXGC0027925 Cpg C10H14N5O8P RQFCJASXJCIDSX-UUOKFMHZSA-N O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(=N)nc2O)COP(=O)(O)O InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 363.06 135398631 DB01972 5GP 50010318 CHEMBL283807 BXGC0027926 Cleomiscosin D C21H20O9 IXSZNNRKGDOXQI-YJBOKZPZSA-N OC[C@@H]1Oc2c(OC)cc3c(c2O[C@H]1c1cc(OC)c(c(c1)OC)O)oc(=O)cc3 InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-20-14(27-3)6-10-4-5-16(23)29-19(10)21(20)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m0/s1 (2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 416.11 13965876 CHEMBL256915 BXGC0027927 Schisantherin D C29H28O9 PGEJVRVFUGSAJF-AZTSAZJSSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@](C2OC(=O)c2ccccc2)(C)O)C)cc2c(c1OC)OCO2 InChI=1S/C29H28O9/c1-15-10-17-11-19-23(36-13-34-19)25(32-3)21(17)22-18(12-20-24(26(22)33-4)37-14-35-20)27(29(15,2)31)38-28(30)16-8-6-5-7-9-16/h5-9,11-12,15,27,31H,10,13-14H2,1-4H3/t15-,27?,29-/m0/s1 520.17 5480967 BXGC0027928 cis-2,5-Bishydroxymethyl-tetrahydrofuran C6H12O3 YCZZQSFWHFBKMU-OLQVQODUSA-N OC[C@@H]1CC[C@@H](O1)CO InChI=1S/C6H12O3/c7-3-5-1-2-6(4-8)9-5/h5-8H,1-4H2/t5-,6+ [(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methanol 132.08 12886254 BXGC0027929 n.a C16H12O7 JGUZGNYPMHHYRK-UHFFFAOYSA-M COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)[O-] InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3/p-1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-olate 315.05 BXGC0027930 n.a C17H15NO4 QCYNQLVLOBLZFY-YOEHRIQHSA-N O=C1C=C[C@]2([C@H](C1)N(C(=O)C=Cc1ccccc1)C(=O)C2)O InChI=1S/C17H15NO4/c19-13-8-9-17(22)11-16(21)18(14(17)10-13)15(20)7-6-12-4-2-1-3-5-12/h1-9,14,22H,10-11H2/t14-,17-/m0/s1 297.1 BXGC0027931 ginsenoside Rg2 C42H72O13 AGBCLJAHARWNLA-RPNKVCLTSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6 784.5 75412551 CHEMBL3357159 BXGC0027932 3,5-Di-tert-butyl-p-cresol C15H24O SMNGQGWPUVVORF-UHFFFAOYSA-N Oc1cc(c(c(c1)C(C)(C)C)C)C(C)(C)C InChI=1S/C15H24O/c1-10-12(14(2,3)4)8-11(16)9-13(10)15(5,6)7/h8-9,16H,1-7H3 3,5-ditert-butyl-4-methylphenol 220.18 10220096 CHEMBL3093613 BXGC0027933 Tricyclodehydroisohumulone C21H28O5 PWIQQNKUKZZJRP-QZHPCCELSA-N CC(CC(=O)C1=C(O)[C@]23[C@](C1=O)(O)C(=O)C[C@@H]3C([C@H](C2)C(=C)C)(C)C)C InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,24,26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1 (2R,3aR,5aS,8aS)-5a,8-dihydroxy-3,3-dimethyl-7-(3-methylbutanoyl)-2-prop-1-en-2-yl-1,2,3a,4-tetrahydrocyclopenta[c]pentalene-5,6-dione 360.19 442926 BXGC0027934 3beta-Hydroxyfriedelan-16-one C30H50O2 KAKWUJLNKXBCAN-ULROYCQPSA-N O[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19-23,31H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,26+,27-,28-,29-,30+/m0/s1 (4aS,6aS,6aR,6bS,8aS,9R,10S,12aS,14aS,14bS)-10-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-3,4,6,6b,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picen-5-one 442.38 101679786 BXGC0027935 Swertianolin C20H20O11 XMVBNLMKPMPWAX-DIKOWXHZSA-N OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1 1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 436.1 5281662 CHEMBL468396 BXGC0027936 Pacifigorgiol C15H26O QGALFKRHZSPTEG-FTZDKPJWSA-N CC(=C[C@@H]1[C@H](C)CCC2[C@]1(O)CC[C@H]2C)C InChI=1S/C15H26O/c1-10(2)9-14-11(3)5-6-13-12(4)7-8-15(13,14)16/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13?,14-,15-/m1/s1 (1R,3aR,4S,5R)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol 222.2 91747130 BXGC0027937 narcissin flavonol C28H32O16 UIDGLYUNOUKLBM-OPUWVCDQSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23+,24-,27+,28+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 17751019 BXGC0027938 Acrifoline C16H23NO2 NKDOONPOQHRNLY-QFXBDKLHSA-N OC1C[C@H]2C(=O)C(C[C@@]34C1CCCN4CCC=C23)C InChI=1S/C16H23NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h4,10-11,13-14,18H,2-3,5-9H2,1H3/t10?,11-,13?,14?,16+/m1/s1 261.17 6325011 BXGC0027939 Scutehenanine C C33H37NO8 GMMYKYNDSYLONO-GRTFKUIQSA-N O=C1OC[C@@]2(C1)C[C@H](OC(=O)c1cccnc1)[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1CCCC2=C)C)OC(=O)c1ccccc1)C InChI=1S/C33H37NO8/c1-20-10-8-14-23-30(20,2)27(41-28(37)21-11-6-5-7-12-21)26(36)32(4)31(23,3)24(16-33(42-32)17-25(35)39-19-33)40-29(38)22-13-9-15-34-18-22/h5-7,9,11-13,15,18,23-24,26-27,36H,1,8,10,14,16-17,19H2,2-4H3/t23-,24-,26-,27-,30-,31-,32-,33-/m0/s1 [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate 575.25 44556949 CHEMBL1077450 BXGC0027940 n.a C35H36O17 BKNRDXJLKAULSE-DKTWVSDDSA-N C=C[C@@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)c1cccc(c1O)O)OC(=O)C)CC(=O)c1cccc(c1O)O InChI=1S/C35H36O17/c1-4-21-33(48-14-22-32(44)46-12-11-35(21,22)45)52-34-30(51-31(43)19-8-6-10-24(39)28(19)42)29(49-17(3)37)20(26(50-34)15-47-16(2)36)13-25(40)18-7-5-9-23(38)27(18)41/h4-10,14,20-21,26,29-30,33-34,38-39,41-42,45H,1,11-13,15H2,2-3H3/t20-,21- 728.2 BXGC0027941 Isomorellinol C33H38O7 UWZMGTSPGQXAAP-PVKLYBQVSA-N OC/C(=C/C[C@]12OC([C@H]3[C@]42Oc2c(C(=O)C4=C[C@@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+/t19-,23+,32+,33-/m1/s1 546.26 101389908 BXGC0027942 n.a C36H54N2O5 VYBKKMOWMQANMV-RBODEHBJSA-N OC[C@]1(C)[C@H](CC[C@@]2([C@H]1CC[C@@H]1C(=CC[C@]3([C@@]1(C)C[C@H]([C@@H]3[C@@H](N(C)C)C)OC(=O)C)C)C2)O)N(C(=O)c1ccccc1)C InChI=1S/C36H54N2O5/c1-23(37(6)7)31-28(43-24(2)40)21-35(5)27-14-15-29-33(3,22-39)30(38(8)32(41)25-12-10-9-11-13-25)17-19-36(29,42)20-26(27)16-18-34(31,35)4/h9-13,16,23,27-31,39,42H,14-15,17-22H2,1-8H3/t23-,27+,28+,29-,30-,31-,33-,34+,35-,36+/m0/s1 594.4 BXGC0027943 eriocitrin C27H32O15 OMQADRGFMLGFJF-AVTYVREMSA-N O[C@H]1C(O)[C@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(c(c2)O)O)OC([C@H]1O)CO[C@@H]1OC(C)[C@@H]([C@H](C1O)O)O InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9?,16?,18?,20-,21+,22+,23+,24?,25?,26+,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 596.17 24211951 BXGC0027944 n.a C47H72O20 XJFLVHACNKUYQE-RTTGRMBWSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)c1ccoc1C InChI=1S/C47H72O20/c1-20-25(11-13-59-20)46(4)12-10-26-24(43(46)56)9-8-23-14-28(27(50)17-47(23,26)5)62-33-15-29(57-6)40(21(2)60-33)65-34-16-30(58-7)41(22(3)61-34)66-45-39(55)37(53)42(32(19-49)64-45)67-44-38(54)36(52)35(51)31(18-48)63-44/h8,11,13,21-22,24,2 (2R,4aS,4bR,6R,7R,10aR)-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy- 956.46 24775610 BXGC0027945 n.a C40H54O8 YSQMAFQGVXTTLL-RSJCVUCISA-N CCCC(=O)c1c(O)c(CC2=C(O)[C@@](C(=C(C2=O)C(=O)C)O)(C)C/C=C(/CCC=C(C)C)\C)c(c(c1O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C40H54O8/c1-10-13-31(42)33-35(44)28(19-18-25(6)16-11-14-23(2)3)34(43)29(36(33)45)22-30-37(46)32(27(8)41)39(48)40(9,38(30)47)21-20-26(7)17-12-15-24(4)5/h14-15,18,20,43-45,47-48H,10-13,16-17,19,21-22H2,1-9H3/b25-18+,26-20+/t40-/m1/s1 662.38 BXGC0027946 Dracunculifoside B C22H22O12 UHEUVGKZEYAYTJ-ICBACFOWSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2ccc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c23-12-4-1-10(7-13(12)24)2-6-17(26)32-9-16-18(27)19(28)20(29)22(34-16)33-15-5-3-11(21(30)31)8-14(15)25/h1-8,16,18-20,22-25,27-29H,9H2,(H,30,31)/b6-2+/t16-,18-,19+,20-,22-/m1/s1 4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxybenzoic acid 478.11 11005311 BXGC0027947 stigmasta-5,22-dien-3-ol C29H48O HCXVJBMSMIARIN-DJCTUNKVSA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23?,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 91692579 BXGC0027948 n.a C30H24O10 KNAPHRIACIMBNT-STXXVOARSA-N Oc1ccc2c(c1)O[C@@H]([C@@H]1[C@H]2O[C@@H]2[C@H](Oc3c([C@H]2O1)ccc(c3)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C30H24O10/c31-15-3-5-17-23(11-15)37-25(13-1-7-19(33)21(35)9-13)29-27(17)40-30-26(14-2-8-20(34)22(36)10-14)38-24-12-16(32)4-6-18(24)28(30)39-29/h1-12,25-36H/t25-,26-,27-,28+,29-,30-/m1/s1 544.14 BXGC0027949 cinnamacrin-C C34H46O8 GOWXVGUUSAVPQS-OCWPFBGWSA-N CC(=O)O[C@@H]1[C@H]([C@@H]2C3=C(C(=O)OC3)[C@@]3([C@@H]([C@@H]2OC(=O)C)C(C)(C)CCC3)C)C2=C([C@@]3([C@@H]1C(C)(C)CCC3)C)C(=O)OC2 InChI=1S/C34H46O8/c1-17(35)41-25-21(19-15-39-29(37)23(19)33(7)13-9-11-31(3,4)27(25)33)22-20-16-40-30(38)24(20)34(8)14-10-12-32(5,6)28(34)26(22)42-18(2)36/h21-22,25-28H,9-16H2,1-8H3/t21-,22-,25+,26+,27-,28-,33+,34+/m0/s1 [(4R,5R,5aS,9aS)-4-[(4R,5R,5aS,9aS)-5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl]-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate 582.32 16109831 CHEMBL437333 BXGC0027950 1-(2,3-Dimethoxyphenyl)Propan-2-Amine C11H17NO2 DHLWJXGSZDJWKK-UHFFFAOYSA-N COc1c(cccc1OC)CC(N)C InChI=1S/C11H17NO2/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6,8H,7,12H2,1-3H3 1-(2,3-dimethoxyphenyl)propan-2-amine 195.13 91255 50091080 CHEMBL280855 BXGC0027951 ginkgolide J C20H24O10 LMEHVEUFNRJAAV-MHIVRBJNSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)[C@@H]([C@H](C24[C@H](O1)OC(=O)C2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10?,11-,15+,17?,18?,19-,20-/m1/s1 424.14 441296 BXGC0027952 (s)-4-(1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl)benzene-1,3-diol C16H18O5 LJNAUACHFOSZRS-ZDUSSCGKSA-N COc1cc(CC[C@@H](c2ccc(cc2O)O)O)ccc1O InChI=1S/C16H18O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h3-5,7-9,13,17-20H,2,6H2,1H3/t13-/m0/s1 4-[(1S)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]benzene-1,3-diol 290.12 57392813 CHEMBL1909924 BXGC0027953 rhodiocyanoside A C11H17NO6 ZMELGIPFIBWPHX-GMLQCYRESA-N OC[C@H]1O[C@@H](OC/C=C(\C#N)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1 (Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile 259.11 6442274 BXGC0027954 Chlorogenic acid butyl ester C20H26O9 VNLREARKISTOAD-CIWUYKSXSA-N CCCCOC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)C=Cc1ccc(c(c1)O)O)O InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/t15-,16-,18-,20+/m1/s1 butyl (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate 410.16 6481825 BXGC0027955 ent-2-Oxo-15,16,19-trihydroxypimar-8(14)-ene C20H32O4 DMTGVNZTCBSUQP-JZKVUKHVSA-N OCC([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CC(=O)C[C@@]1(C)CO)O InChI=1S/C20H32O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,15-17,21-22,24H,4-7,9-12H2,1-3H3/t15-,16-,17?,18+,19+,20+/m1/s1 (1R,4aS,4bR,7S,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one 336.23 11302132 CHEMBL3315233 BXGC0027956 SHU 508 C6H12O6 WQZGKKKJIJFFOK-PHYPRBDBSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 439357 GLA 50423644 CHEMBL1233058 BXGC0027957 Aloe emodin 1-beta-D-glucopyranoside C21H20O10 SJFGNHVZJUSQBX-JNHRPPPUSA-N OC[C@H]1O[C@@H](Oc2cc(CO)cc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-6-8-4-10-15(18(27)14-9(16(10)25)2-1-3-11(14)24)12(5-8)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1 8-hydroxy-3-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 432.11 44339807 CHEMBL325769 BXGC0027958 n.a C29H24O12 KXIWBEACJPYXIM-VMQCTCBBSA-O OC[C@H]1O[C@@H](OC2=C(Oc3c4c2cc([o+]c4cc(c3)O)c2ccc(cc2)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H24O12/c30-11-22-24(35)25(36)26(37)29(40-22)41-28-16-10-19(12-1-4-14(31)5-2-12)38-20-8-15(32)9-21(23(16)20)39-27(28)13-3-6-17(33)18(34)7-13/h1-10,22,24-26,29-30,35-37H,11H2,(H3-,31,32,33,34)/p+1/t22-,24-,25+,26-,29+/m1/s1 566.14 BXGC0027959 n.a C27H32O6 KCIUHPNLNSGZBY-CKRLVEJWSA-N COc1ccc(c(c1O)C/C=C(/CCC=C(C)C)\C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC InChI=1S/C27H32O6/c1-16(2)7-6-8-17(3)9-10-20-19(11-12-23(32-5)27(20)30)24-15-22(29)26-21(28)13-18(31-4)14-25(26)33-24/h7,9,11-14,24,28,30H,6,8,10,15H2,1-5H3/b17-9+/t24-/m0/s1 (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-4-methoxyphenyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one 452.22 11351463 CHEMBL517472 BXGC0027960 n.a C30H44O4 LAFMWTPWGPBCDE-SVMARLOJSA-N OC(=O)CC[C@@]1(C)[C@@H](CCC2=C1CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H]([C@H]1CC=C(C(=O)O1)C)C)C)C(=C)C InChI=1S/C30H44O4/c1-18(2)21-9-10-24-23(28(21,5)15-14-26(31)32)13-17-29(6)22(12-16-30(24,29)7)20(4)25-11-8-19(3)27(33)34-25/h8,20-22,25H,1,9-17H2,2-7H3,(H,31,32)/t20-,21-,22+,25+,28-,29+,30-/m0/s1 468.32 BXGC0027961 heteratisine C22H33NO5 YPSAOPXJHSESSR-UHFFFAOYSA-N COC1CCC2(C3C41C(N(C2)CC)C(C3O)C1(C2C4CC(CC1)OC2=O)O)C InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3 391.24 431671 CHEMBL2003454 BXGC0027962 indan C9H10 PQNFLJBBNBOBRQ-UHFFFAOYSA-N C1Cc2c(C1)cccc2 InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2 2,3-dihydro-1H-indene 118.08 10326 16N CHEMBL370687 BXGC0027963 n-propylbenzene C9H12 ODLMAHJVESYWTB-UHFFFAOYSA-N CCCc1ccccc1 InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 propylbenzene 120.09 7668 3H0 CHEMBL286062 BXGC0027964 glycocitrine I C20H21NO4 ICOVYJLPIYGGGL-UHFFFAOYSA-N COc1cc(O)c2c(c1CC=C(C)C)n(C)c1c(c2=O)cccc1O InChI=1S/C20H21NO4/c1-11(2)8-9-12-16(25-4)10-15(23)17-19(12)21(3)18-13(20(17)24)6-5-7-14(18)22/h5-8,10,22-23H,9H2,1-4H3 1,5-dihydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)acridin-9-one 339.15 11724762 CHEMBL508186 BXGC0027965 (+)-cis-Khellactone C14H14O5 HKXQUNNSKMWIKJ-DGCLKSJQSA-N O=c1ccc2c(o1)c1c(cc2)OC([C@@H]([C@@H]1O)O)(C)C InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13-/m1/s1 (9R,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one 262.08 455821 50069687 CHEMBL68727 BXGC0027966 n.a C12H12N2 BJRYQXFFBCGJRM-UHFFFAOYSA-N CC1=C2N=c3c(=C2CCN1)cccc3 InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,13H,6-7H2,1H3 1-methyl-3,4-dihydro-2H-pyrido[3,4-b]indole 184.1 BXGC0027967 n.a C15H10N2O3 FYUZBEDDWBAFJW-UHFFFAOYSA-N COc1cnc2c3c1c1c(O)cccc1n3c(=O)cc2 InChI=1S/C15H10N2O3/c1-20-11-7-16-8-5-6-12(19)17-9-3-2-4-10(18)13(9)14(11)15(8)17/h2-7,18H,1H3 266.07 BXGC0027968 n.a C21H22NO4 LCMHWHWFJVHLON-UHFFFAOYSA-N COc1cc2CCN3[C](c2cc1OC)C(=c1c(=C3)c(O)c(cc1)OC)C InChI=1S/C21H22NO4/c1-12-14-5-6-17(24-2)21(23)16(14)11-22-8-7-13-9-18(25-3)19(26-4)10-15(13)20(12)22/h5-6,9-11,23H,7-8H2,1-4H3 353.16 BXGC0027969 Taxiphyllin C14H17NO7 NVLTYOJHPBMILU-GMDXDWKASA-N OC[C@H]1O[C@@H](O[C@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1 (2R)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile 311.1 107721 CHEMBL469825 BXGC0027970 14-Acetyltalatizamine C26H41NO7 ZWGYXEIDNHKIGM-UMDLMHHNSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@]2(O)OC(=O)C)[C@H](C1)OC)O)OC InChI=1S/C26H41NO7/c1-6-27-12-23(13-31-3)8-7-20(33-5)25-16-9-15-18(32-4)11-24(29,17(22(25)27)10-19(23)25)21(16)26(15,30)34-14(2)28/h15-22,29-30H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26-/m1/s1 479.29 101419207 BXGC0027971 n.a C50H74O28 IVSNJPCWTDNKHQ-UOFHYGTESA-N OC[C@@H]1O[C@H](OC[C@H]([C@@H]2C[C@H]([C@@H]([C@H]2COC(=O)C[C@@H]2/C(=C\C)/[C@@H](OC=C2C(=O)OC)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)OC(=O)C[C@H]2/C(=C\C)/[C@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C50H74O28/c1-7-21-24(27(44(65)67-5)17-71-46(21)77-49-42(63)39(60)36(57)31(13-52)75-49)10-33(54)69-16-26-20(4)29(9-23(26)19(3)15-70-48-41(62)38(59)35(56)30(12-51)74-48)73-34(55)11-25-22(8-2)47(72-18-28(25)45(66)68-6)78-50-43(64)40(61)37(58)32(14-5 1122.44 BXGC0027972 Codotubulosine A C14H22NO4 MJLGOTLLEZHECI-AAVRWANBSA-N OC[C@@H]1[C@@H](O)[C@@H]([C@H]([N+]1(C)C)c1ccc(cc1)OC)O InChI=1S/C14H22NO4/c1-15(2)11(8-16)13(17)14(18)12(15)9-4-6-10(19-3)7-5-9/h4-7,11-14,16-18H,8H2,1-3H3/q+1/t11-,12-,13-,14-/m1/s1 (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3,4-diol 268.15 25130789 BXGC0027973 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-NNGCZKEZSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4([C@H]2O)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20-/m1/s1 424.14 6917929 BXGC0027974 2-Methoxypsoromic acid C19H16O9 CUTKOMMVYWFNIB-UHFFFAOYSA-N COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(O2)c(C=O)c(c(c1C)OC)O InChI=1S/C19H16O9/c1-7-11(25-3)5-9(18(22)23)17-15(7)28-19(24)12-8(2)14(26-4)13(21)10(6-20)16(12)27-17/h5-6,21H,1-4H3,(H,22,23) 10-formyl-9-hydroxy-3,8-dimethoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid 388.08 100950194 BXGC0027975 (1R,10S)-10-Hydroxy-1,6,6-Trimethyl-10-(2-Oxopropyl)-1,2,6,7,8,9-Hexahydrophenanthro[1,2-B]Furan-11(10H)-One C22H26O4 KZLPKGGMSDHTRS-YTEVENLXSA-N CC(=O)C[C@@]1(O)C(=O)C2=C(c3c1c1CCCC(c1cc3)(C)C)OC[C@@H]2C InChI=1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1 (1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one 354.18 3083515 CHEMBL2261307 BXGC0027976 Juniper camphor C15H26O STRABSCAWZINIF-FGRDXJNISA-N CC(=C1CC[C@]2(C(C1)[C@@](C)(O)CCC2)C)C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h13,16H,5-10H2,1-4H3/t13?,14-,15-/m0/s1 (1S,4aS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 6432454 BXGC0027977 chiloscypha-2,7-dione C15H20O2 UQEVJIYDECNMHF-PSOPSSQASA-N O=C1C[C@H](C)[C@@]2(C(=C1)CC[C@@H]2C(=O)C(=C)C)C InChI=1S/C15H20O2/c1-9(2)14(17)13-6-5-11-8-12(16)7-10(3)15(11,13)4/h8,10,13H,1,5-7H2,2-4H3/t10-,13+,15+/m0/s1 (1S,7S,7aS)-7,7a-dimethyl-1-(2-methylprop-2-enoyl)-2,3,6,7-tetrahydro-1H-inden-5-one 232.15 10513764 CHEMBL462804 BXGC0027978 Picrasidine Q C15H10N2O3 HJFNTSGIQCFHGP-UHFFFAOYSA-N COc1c(O)c2nccc3c2n(c1=O)c1ccccc31 InChI=1S/C15H10N2O3/c1-20-14-13(18)11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(14)19/h2-7,18H,1H3 266.07 54714262 CHEMBL2229716 BXGC0027979 n.a C33H38O11 LFOKLEOFFIIPPT-VANGTWHMSA-N CC(=O)O[C@@H]1[C@H]2C[C@@H]([C@]3([C@@]1(OC2(C)C)[C@@](C)(O)[C@H]([C@H]([C@@H]3OC(=O)c1ccccc1)O)OC(=O)C)C)OC(=O)c1ccccc1 InChI=1S/C33H38O11/c1-18(34)40-25-22-17-23(42-28(37)20-13-9-7-10-14-20)31(5)26(43-29(38)21-15-11-8-12-16-21)24(36)27(41-19(2)35)32(6,39)33(25,31)44-30(22,3)4/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24+,25-,26+,27+,31-,32+,33-/m1/s1 610.24 101626235 BXGC0027980 Docosyl caffeate C31H52O4 GUWHMEMJBCLEBP-WJTDDFOZSA-N CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C31H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-31(34)25-23-28-22-24-29(32)30(33)27-28/h22-25,27,32-33H,2-21,26H2,1H3/b25-23+ docosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 488.39 5316952 CHEMBL1933863 BXGC0027981 thaligosinine C38H42N2O7 FTJWFYHGYQHIHS-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5O)cc4)N(C)CCc2c(c(c1OC)OC)OC)C InChI=1S/C38H42N2O7/c1-39-15-13-24-20-32(42-3)33-21-27(24)28(39)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(43-4)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 638.3 44584028 CHEMBL503002 BXGC0027982 n.a C60H74O34 VNQMKDAIXQEVQA-YNEOWKKXSA-N OC[C@@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)OC(=O InChI=1S/C60H74O34/c1-26(64)81-23-37-50(89-56-47(76)44(73)41(70)34(20-61)84-56)46(75)49(78)58(86-37)90-52-51(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)45(74)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31 1338.41 BXGC0027983 Lupa-20(30)-ene-3alpha,29-diol C30H50O2 ZNUAKACHFYTNFX-ISZJTHHZSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1 442.38 76328398 CHEMBL3109320 BXGC0027984 n.a C54H88O21 IJWRDCGWZHZENT-DAAMWIHYSA-N CC(=CC(=O)C[C@@]([C@@H]1CC[C@@]2([C@H]1C(=O)C[C@@H]1[C@]2(C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O[C@@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O) InChI=1S/C54H88O21/c1-22(2)18-26(55)20-54(11,67)27-12-16-53(10)33(27)28(56)19-31-51(8)15-14-32(50(6,7)30(51)13-17-52(31,53)9)73-49-45(75-48-43(66)40(63)36(59)25(5)71-48)44(74-47-42(65)39(62)35(58)24(4)70-47)37(60)29(72-49)21-68-46-41(64)38(61)34(57)23(3)6 1072.58 BXGC0027985 Caesalpinin C C24H32O6 MYVHVFGKOZGBLW-RAMHWAOYSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1CC2)O)(C)C InChI=1S/C24H32O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10,16,18,20-21,27H,1,7,9,11-12H2,2-6H3/t16-,18-,20+,21-,23-,24+/m0/s1 [(1S,3R,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate 416.22 11165955 CHEMBL465802 BXGC0027986 Isovaleric acid [(3S,6abeta,10bbeta)-3beta-(hydroxymethyl)-3-[(S)-1,2-dihydroxyethyl]-4aalpha,7,10aalpha-trimethyldodecahydro-1H-naphtho[2,1-b]pyran]-7alpha-ylmethyl ester C25H44O6 ZISAHQWTSFATDH-RGOCWXFISA-N OC[C@@H]([C@@]1(CO)CC[C@@H]2[C@](O1)(C)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)COC(=O)CC(C)C)O InChI=1S/C25H44O6/c1-17(2)13-21(29)30-16-22(3)9-6-10-23(4)18(22)7-11-24(5)19(23)8-12-25(15-27,31-24)20(28)14-26/h17-20,26-28H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+/m1/s1 [(3S,4aS,6aS,7R,10aR,10bS)-3-[(1S)-1,2-dihydroxyethyl]-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl 3-methylbutanoate 440.31 101939148 BXGC0027987 Terreside B C39H62O14 YEKZYRCPUZIPAI-XJKBXDOESA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)CCC2C3CC(=O)C3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17?,18?,19?,20?,21?,2 754.41 11968979 BXGC0027988 Gluco-Aurantioobtusin C23H24O12 LQYQYAJWKXDTHR-PHVGODQESA-N OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(C)c(c(c4C(=O)c3c(c2OC)O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1 1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 492.13 442725 50133039 CHEMBL464229 BXGC0027989 n.a C38H50O6 YQFBXKUXMNHGME-LPEHXNHASA-N CC(=CC[C@@]12C[C@@H](CC=C(C)C)C([C@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)C[C@H](C(=C)C)CCC(=C)C)(C)C)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-38-34(43)31(32(41)26-14-16-29(39)30(40)19-26)33(42)37(35(38)44,18-17-24(5)6)21-28(36(38,9)10)15-12-23(3)4/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28-,37-,38+/m1/s1 602.36 BXGC0027990 n.a C16H21NO3 LBIHNERKYNXGRF-RBOXIYTFSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCNC2)CC[C@@H](C1)O InChI=1S/C16H21NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-3,11,13,17-18H,4-9H2,1H3/t11-,13-,16-/m0/s1 275.15 21826140 BXGC0027991 Garcihombronane E C30H46O4 MSMIBGMKDUWCSX-NKQLARRCSA-N O=C(C[C@H](C1=CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C)C[C@H](C(=O)O)C InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h10-11,18-19,23-25,32H,8-9,12-17H2,1-7H3,(H,33,34)/t18-,19-,23-,24+,25-,28-,29-,30+/m1/s1 (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid 470.34 44559192 CHEMBL469625 BXGC0027992 (.+/-.)-Valachine C25H25NO5 HOZLCJIRVSAQBD-UHFFFAOYSA-N COc1c(OC)ccc2c1C1CC3C2C2(N1CCc1c2cc2c(c1)OCO2)CC(=O)C3 InChI=1S/C25H25NO5/c1-28-19-4-3-16-22(24(19)29-2)18-8-14-7-15(27)11-25(23(14)16)17-10-21-20(30-12-31-21)9-13(17)5-6-26(18)25/h3-4,9-10,14,18,23H,5-8,11-12H2,1-2H3 419.17 630738 BXGC0027993 n.a C28H48O2 AHUTWGJMURDYJF-JIOLCZDTSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(O)CC[C@@H](C2)O)C InChI=1S/C28H48O2/c1-6-20(18(2)3)8-7-19(4)24-11-12-25-23-10-9-21-17-22(29)13-16-28(21,30)26(23)14-15-27(24,25)5/h9,18-20,22-26,29-30H,6-8,10-17H2,1-5H3/t19-,20-,22+,23+,24-,25+,26+,27-,28-/m1/s1 416.37 BXGC0027994 Amaralin C14H20O4 YXFABSNZCFIHIF-ZDYQJHCOSA-N O=C1O[C@@H]2[C@@H](C1)C[C@]1([C@H]([C@@H](C2)C)[C@@H]2[C@H]([C@@H]1O)O2)C InChI=1S/C14H20O4/c1-6-3-8-7(4-9(15)17-8)5-14(2)10(6)11-12(18-11)13(14)16/h6-8,10-13,16H,3-5H2,1-2H3/t6-,7+,8+,10-,11-,12-,13+,14+/m1/s1 252.14 44566392 CHEMBL490323 BXGC0027995 phlomiol C17H26O13 QNOVPOGNFVHQOK-FXFRRNMTSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@H]([C@H]3O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O13/c1-16(25)10-15(30-14-9(21)8(20)7(19)6(3-18)29-14)28-4-5(13(24)27-2)17(10,26)12(23)11(16)22/h4,6-12,14-15,18-23,25-26H,3H2,1-2H3/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16-,17+/m1/s1 methyl (1S,4aR,5R,6S,7R,7aR)-4a,5,6,7-tetrahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 438.14 21582640 CHEMBL2048639 BXGC0027996 Agallochin N C21H32O5 SJYXNXQXSGXBCQ-CMKJHORQSA-N COC(=O)C([C@H]1CC[C@]2([C@@H]3[C@]1(C)CC(=O)O[C@H]3C[C@](O2)(C)C=C)C)(C)C InChI=1S/C21H32O5/c1-8-19(4)11-13-16-20(5,12-15(22)25-13)14(9-10-21(16,6)26-19)18(2,3)17(23)24-7/h8,13-14,16H,1,9-12H2,2-7H3/t13-,14+,16-,19-,20+,21-/m0/s1 364.22 5316684 BXGC0027997 borreriagenin C10H14O5 MOUZVDVFZGJOOS-XGEHTFHBSA-N OCC1=C[C@H]2[C@@H]([C@@H]1CO)[C@@H](C(=O)O2)CO InChI=1S/C10H14O5/c11-2-5-1-8-9(6(5)3-12)7(4-13)10(14)15-8/h1,6-9,11-13H,2-4H2/t6-,7+,8+,9+/m1/s1 (3R,3aS,4S,6aR)-3,4,5-tris(hydroxymethyl)-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one 214.08 44583980 CHEMBL509602 BXGC0027998 Senkyunolide K C12H16O3 BPZGLXVGANTPTC-UHFFFAOYSA-N CCCCC1OC(=O)C2=C1C(O)CC=C2 InChI=1S/C12H16O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-5,9-10,13H,2-3,6-7H2,1H3 3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one 208.11 5321252 BXGC0027999 n.a C25H24O12 ZFFLAEFKTXRRFR-FHBCLOHASA-O OC[C@H]1O[C@@H](OC2=C(Oc3c4c2cc[o+]c4cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,29-31H,9H2,1-2H3,(H-,27,28)/p+1/t17-,20-,21+,22-,25+/m1/s1 518.14 BXGC0028000 n.a C22H26O7 YXGBQKBRCDLZMP-VQFGERMISA-N COC([C@H](Cc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC)O)(C)C InChI=1S/C22H26O7/c1-22(2,29-4)19(26)11-15-17(25)12-18(28-3)20(21(15)27)16(24)10-7-13-5-8-14(23)9-6-13/h5-10,12,19,23,25-27H,11H2,1-4H3/b10-7+/t19-/m0/s1 402.17 BXGC0028001 Beta-Lapachone C15H14O3 QZPQTZZNNJUOLS-UHFFFAOYSA-N O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2 InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione 242.09 3885 DB11948 81348 CHEMBL15192 BXGC0028002 n.a C26H44O4 LZEAIEMZXDHOKL-DEOSSOPVSA-N CCCCCC=CCCCCCCCCCCCCC(=O)C1=C(O)CC[C@@H](C1=O)O InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-21-24(29)26(25)30/h6-7,24,28-29H,2-5,8-21H2,1H3/t24-/m0/s1 420.32 BXGC0028003 Virgaureoside A C26H32O14 JGBPNQSHUMFCHA-RHYMDBNLSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2ccccc2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O14/c27-9-16-18(29)20(31)22(33)25(39-16)37-14-7-3-1-5-12(14)11-36-24(35)13-6-2-4-8-15(13)38-26-23(34)21(32)19(30)17(10-28)40-26/h1-8,16-23,25-34H,9-11H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 568.18 180953 BXGC0028004 Cytosine C4H5N3O OPTASPLRGRRNAP-UHFFFAOYSA-N Oc1nccc(=N)[nH]1 InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) 6-amino-1H-pyrimidin-2-one 111.04 597 CYT CHEMBL15913 BXGC0028005 n.a C15H21BrO3 AZEHQKRQHNFRMW-VEESAYDSSA-N O[C@@H]1C[C@@]23[C@H](C=C1C)O[C@](C3(C)C)(C=C[C@@]2(C)O)Br InChI=1S/C15H21BrO3/c1-9-7-11-14(8-10(9)17)12(2,3)15(16,19-11)6-5-13(14,4)18/h5-7,10-11,17-18H,8H2,1-4H3/t10-,11+,13-,14+,15+/m1/s1 328.07 21637490 BXGC0028006 Bakuchiol C18H24O LFYJSSARVMHQJB-WYMLVPIESA-N C=CC(/C=C/c1ccc(cc1)O)(CCC=C(C)C)C InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+ 4-[(1E)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol 256.18 5321439 BXGC0028007 n.a C19H25NO3 NOMYLKFWQVBRFB-LPMFXHHGSA-N COc1c(OC)cc2c3c1[C@@]1(CC[C@@H](C=C1)O)C[C@H]3N(CC2)C InChI=1S/C19H25NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4,7,10,13-14,21H,5-6,8-9,11H2,1-3H3/t13-,14-,19+/m1/s1 315.18 BXGC0028008 Azecin 1 C43H60O20 QTCQFGHPTGTIBH-CHPFXKROSA-N COC(=O)C[C@@H]1[C@]2(C)[C@H](C[C@@H](C1(C)C)OC(=O)C)O[C@]13C(=C)C2C[C@@H]([C@@]3(C)[C@@H](OC(=O)[C@H]1O[C@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccoc1)OC(=O)C InChI=1S/C43H60O20/c1-17-22-12-27(59-20(4)45)42(8)35(21-10-11-55-15-21)61-37(53)36(43(17,42)63-26-14-25(58-19(3)44)40(5,6)24(41(22,26)7)13-28(46)54-9)62-39-34(52)32(50)30(48)23(60-39)16-56-38-33(51)31(49)29(47)18(2)57-38/h10-11,15,18,22-27,29-36,38-39,47- 896.37 10724397 BXGC0028009 astragaloside A C41H68O14 QMNWISYXSJWHRY-AUJDEUPOSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25+ 784.46 13943299 BXGC0028010 n.a C24H34O11 RFSLPOAJKCLJFP-QCLFWVECSA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)[C@H](O)[C@]1(O)C3([C@H]([C@H]2O)C[C@@H](C1(C)OC3)O)C)OC(=O)C InChI=1S/C24H34O11/c1-10(25)34-14-7-15-23(9-32-15,35-11(2)26)17-16(28)12-6-13(27)22(5)24(31,20(12,3)8-33-22)19(30)18(29)21(14,17)4/h12-17,19,27-28,30-31H,6-9H2,1-5H3/t12-,13-,14-,15+,16+,17-,19-,20?,21+,22?,23-,24-/m0/s1 498.21 6326126 BXGC0028011 2,3,3-trimethylnon-4-ene C12H24 PHLRMLKPHZLDKR-KTKRTIGZSA-N CCCC/C=C\C(C(C)C)(C)C InChI=1S/C12H24/c1-6-7-8-9-10-12(4,5)11(2)3/h9-11H,6-8H2,1-5H3/b10-9- (Z)-2,3,3-trimethylnon-4-ene 168.19 5365834 BXGC0028012 n.a C27H34O7 KDADHLPROOOPIC-WAIKUNEKSA-N COc1cc(O)c(c2c1C(=O)C[C@@H](O2)c1ccc(cc1OC)O)C[C@H](C(=C)C)CCC(O)(C)C InChI=1S/C27H34O7/c1-15(2)16(9-10-27(3,4)31)11-19-20(29)13-24(33-6)25-21(30)14-23(34-26(19)25)18-8-7-17(28)12-22(18)32-5/h7-8,12-13,16,23,28-29,31H,1,9-11,14H2,2-6H3/t16-,23-/m1/s1 470.23 BXGC0028013 Quercetin 3-alloside C21H20O12 OVSQVDMCBVZWGM-IDRAQACASA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17-,18-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 12304327 BXGC0028014 20-Henicosene-6-yneoic acid C21H36O2 FBZHCWZWZBCJJE-UHFFFAOYSA-N C=CCCCCCCCCCCCCC#CCCCCC(=O)O InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2H,1,3-14,17-20H2,(H,22,23) henicos-20-en-6-ynoic acid 320.27 44203444 BXGC0028015 n.a C94H148O42 SPNABJPYMDPVLN-JKTLZYPSSA-N C=C[C@](CC/C=C(/C(=O)O[C@@H]1[C@@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CCC(C[C@H]4C4=CC[C@@H]5[C@]([C@@]4(C[C@@H]3O)C)(C)CC[C@@H]3[C@@]5(C)CC[C@@H](C3(C)C)O[C@H]3O[C@@H](CO[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4OC[C@@H]([C@H]([C@@H]4O)O)O)O)O)[C@@H]([C@H]([C@@H]3O)O InChI=1S/C94H148O42/c1-16-89(11,117)26-18-20-40(3)76(114)130-72-56(100)42(5)125-84(75(72)131-77(115)41(4)21-19-27-90(12,118)17-2)124-39-51-61(105)63(107)74(135-81-68(112)64(108)70(43(6)126-81)132-80-69(113)71(49(98)37-121-80)133-78-65(109)57(101)46(95)34- 1948.94 BXGC0028016 deoxyaconitine C34H47NO10 PHASMOUKYDUAOZ-YNOWHOKFSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+ 629.32 60155415 BXGC0028017 n.a C30H52 VCNKUCWWHVTTBY-YTMGNKDFSA-N CC1(C)CC[C@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23-,24-,27+,28-,29+,30+/m0/s1 412.41 BXGC0028018 Cyclic AMP C10H12N5O6P IVOMOUWHDPKRLL-KQYNXXCUSA-M O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c1ncnc2N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10-/m1/s1 (4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 328.04 7059571 81289 BXGC0028019 myzodendrone C16H22O8 LMPCSMHAJDXHSV-IBEHDNSVSA-N OC[C@H]1O[C@@H](Oc2cc(CCC(=O)C)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1 4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one 342.13 181027 BXGC0028020 methyl (S)-3-hydroxypalmitate C17H34O3 YBTWUESFQWFDMR-INIZCTEOSA-N CCCCCCCCCCCCC[C@@H](CC(=O)OC)O InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3/t16-/m0/s1 methyl (3S)-3-hydroxyhexadecanoate 286.25 12201888 BXGC0028021 Picrasidine U C30H24N4O5 LSOSHBWRTOQOFV-UHFFFAOYSA-N COc1cccc2c1[nH]c1c2c(OC)cnc1CCn1ccc2c3c1c(OC)c(=O)c(=O)n3c1c2cccc1 InChI=1S/C30H24N4O5/c1-37-21-10-6-8-18-23-22(38-2)15-31-19(25(23)32-24(18)21)12-14-33-13-11-17-16-7-4-5-9-20(16)34-26(17)27(33)29(39-3)28(35)30(34)36/h4-11,13,15,32H,12,14H2,1-3H3 520.17 5320564 BXGC0028022 Gypenoside XXXIII C41H68O13 KPWIPFDLQMHSAQ-RVMGFPDHSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(CCC=C(C)C)O)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H68O13/c1-21(2)8-7-9-24(45)22-12-15-39(5)23(22)10-11-28-40(39,6)16-13-27-38(3,4)29(14-17-41(27,28)20-44)53-37-35(33(49)31(47)26(19-43)52-37)54-36-34(50)32(48)30(46)25(18-42)51-36/h8,20,22-37,42-43,45-50H,7,9-19H2,1-6H3/t22?,23?,24?,25-,26-,27? 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(1-hydroxy-5-methylhex-4-enyl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr 768.47 11968578 BXGC0028023 (S)-2-hydroxynaringenin C15H12O6 NFENYLPEYDNIMO-HNNXBMFYSA-N Oc1ccc(cc1)[C@]1(O)CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)7-12(19)14-11(18)5-10(17)6-13(14)21-15/h1-6,16-18,20H,7H2/t15-/m0/s1 (2S)-2,5,7-trihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one 288.06 86311108 BXGC0028024 n.a C15H24O4 WIZKTMMRPBRJKH-GVUJHPQVSA-N OO[C@@H](C(=C)C)CC[C@H]([C@@H]1C[C@H](O)C(=CC1=O)C)C InChI=1S/C15H24O4/c1-9(2)15(19-18)6-5-10(3)12-8-13(16)11(4)7-14(12)17/h7,10,12-13,15-16,18H,1,5-6,8H2,2-4H3/t10-,12+,13+,15-/m1/s1 268.17 BXGC0028025 7-Dehydroporiferasterol peroxide C29H46O3 JCLCRSATHUBFEO-LAWYILJMSA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]32OO[C@]2([C@]1(C)CC[C@@H](C2)O)C=C3)C InChI=1S/C29H46O3/c1-7-21(19(2)3)9-8-20(4)23-10-11-24-26(23,5)14-13-25-27(6)15-12-22(30)18-28(27)16-17-29(24,25)32-31-28/h8-9,16-17,19-25,30H,7,10-15,18H2,1-6H3/b9-8+/t20-,21+,22+,23-,24-,25-,26-,27-,28-,29+/m1/s1 442.34 15454715 CHEMBL428050 BXGC0028026 Methyl maslinate C31H50O4 OTDUGESKRJHFHR-CEFFGXRLSA-N COC(=O)[C@@]12CCC(CC2C2=CCC3[C@@]([C@@]2(CC1)C)(C)CCC1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)(C)C InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20?,21-,22?,23?,24+,28+,29-,30-,31+/m1/s1 methyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 486.37 10028395 BXGC0028027 (1R,8E,10S)-8,12,12,14,14-pentamethyl-4-methylidene-11,13-dioxabicyclo[8.4.0]tetradec-8-en-5-one C18H28O3 CZLXQUDWYLAZQZ-ODRPYRSTSA-N C/C/1=C\[C@H]2OC(C)(C)OC([C@@H]2CCC(=C)C(=O)CC1)(C)C InChI=1S/C18H28O3/c1-12-7-10-15(19)13(2)8-9-14-16(11-12)20-18(5,6)21-17(14,3)4/h11,14,16H,2,7-10H2,1,3-6H3/b12-11+/t14-,16-/m1/s1 (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one 292.2 10732427 BXGC0028028 3-Galloylshikimic acid C14H14O9 CFCRCJAHPCJZLP-FOGDFJRCSA-N O[C@@H]1CC(=C[C@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2-4,9-10,12,15-19H,1H2,(H,20,21)/t9-,10-,12+/m1/s1 (3R,4S,5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid 326.06 10449030 BXGC0028029 phloyoside I C17H26O13 QNOVPOGNFVHQOK-BLLOBDDWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@@H]([C@H]3O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O13/c1-16(25)10-15(30-14-9(21)8(20)7(19)6(3-18)29-14)28-4-5(13(24)27-2)17(10,26)12(23)11(16)22/h4,6-12,14-15,18-23,25-26H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,12-,14+,15+,16-,17+/m1/s1 methyl (1S,4aR,5R,6R,7R,7aR)-4a,5,6,7-tetrahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 438.14 70688398 CHEMBL2048638 BXGC0028030 Methyl (E)-3-(1,3-Benzodioxol-5-Yl)Prop-2-Enoate C11H10O4 WPNYKVVEDMUXTO-HWKANZROSA-N COC(=O)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C11H10O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2-6H,7H2,1H3/b5-3+ methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate 206.06 736823 CHEMBL17322 BXGC0028031 .beta.-Santalol C15H24O OJYKYCDSGQGTRJ-MCKJQBSKSA-N OC/C(=C/CC[C@@]1(C)[C@H]2CC[C@H](C1=C)C2)/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14-,15+/m0/s1 (E)-2-methyl-5-[(1S,3S,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol 220.18 6432708 BXGC0028032 Sabinene hydrate C10H18O KXSDPILWMGFJMM-SMILAEQMSA-N CC([C@]12CCC([C@@H]2C1)(C)O)C InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9?,10-/m0/s1 (1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol 154.14 67159878 BXGC0028033 cimicifugoside C37H54O11 XUJMHSCMPCZWOV-XVGSJRLISA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC3(O[C@H]1C2)OC([C@@]1([C@H]3O1)C)O)C)(C)C)OC1OCC(C(C1O)O)O InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19?,20+,21+,23+,24-,25+,26? 674.37 399179 CHEMBL1966457 BXGC0028034 Lactarorufin A C15H22O4 UUZWMJQAEYBHAO-ZFVXVEAMSA-N O[C@@H]1C2=C(C[C@]([C@@H]3[C@H]1CC(C3)(C)C)(C)O)C(=O)OC2 InChI=1S/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3/t9-,11+,12+,15+/m1/s1 (5S,5aS,8aR,9S)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 266.15 10869217 CHEMBL1224063 BXGC0028035 n.a C60H74O34 ZRADLENFZTYJQQ-LMQTZXAJSA-N OC[C@@H]1O[C@@]([C@@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](COC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O)OC(= InChI=1S/C60H74O34/c1-26(64)81-23-37-50(89-56-47(76)44(73)41(70)34(20-61)84-56)46(75)49(78)58(86-37)90-52-51(88-40(69)18-12-28-9-14-31(66)15-10-28)38(24-82-27(2)65)87-59(53(52)91-57-48(77)45(74)42(71)35(21-62)85-57)94-60(25-83-39(68)17-13-29-11-16-32(67)3 1338.41 BXGC0028036 Esculin hydrate C15H16O9.H2O CQYPGSKIFJFVDQ-QWFKVUSTSA-N OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O.O InChI=1S/C15H16O9.H2O/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17;/h1-4,10,12-17,19-21H,5H2;1H2/t10-,12-,13+,14-,15-;/m1./s1 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate 340.08 16211025 CHEMBL1718108 BXGC0028037 Nuchensin C17H14O7 GCKIPZDMMOATHU-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)OC InChI=1S/C17H14O7/c1-22-11-4-3-8(5-9(11)18)12-6-10(19)15-13(24-12)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one 330.07 373260 CHEMBL77643 BXGC0028038 n.a C16H18O4 CADKOFRWMORBOD-CUBALJKWSA-N O=C1OCC2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)CCC[C@]4(C)C(=O)O3 InChI=1S/C16H18O4/c1-15-4-3-5-16(2)13(15)11(20-14(16)18)6-9-8-19-12(17)7-10(9)15/h6-7,11,13H,3-5,8H2,1-2H3/t11-,13-,15-,16+/m1/s1 274.12 9882005 CHEMBL446029 BXGC0028039 Trihydroxybufosterocholanic acid C28H48O5 KNFSIJCTWSWAOV-PCYUZXTRSA-N OC1CC[C@]2([C@@H](C1)CC(C1C2CC(O)[C@]2(C1CCC2C(CCC(C(C(=O)O)C)C)C)C)O)C InChI=1S/C28H48O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h15-25,29-31H,6-14H2,1-5H3,(H,32,33)/t15?,16?,17?,18-,19?,20?,21?,22?,23?,24?,25?,27-,28+/m0/s1 2,3-dimethyl-6-[(5S,10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid 464.35 5322050 BXGC0028040 elemene C15H24 MXDMETWAEGIFOE-CABCVRRESA-N C=C[C@@]1(C)CCC(=C[C@@H]1C(=C)C)C(C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m1/s1 (3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene 204.19 12309449 BXGC0028041 n.a C26H36O4 WOAGFYGUGHOSMR-SANMLTNESA-N CC(=CCC1=C2OC(C)(C)C=C[C@]2(C(=O)C(=C1O)C(=O)CC(C)C)CC=C(C)C)C InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3/t26-/m0/s1 412.26 BXGC0028042 1,11b-Dihydro-11b-hydroxymedicarpin C16H16O5 XIJBDLYFYFZZDS-APHBMKBZSA-N COc1ccc2c(c1)O[C@@H]1[C@H]2COC2=CC(=O)CC[C@]12O InChI=1S/C16H16O5/c1-19-10-2-3-11-12-8-20-14-6-9(17)4-5-16(14,18)15(12)21-13(11)7-10/h2-3,6-7,12,15,18H,4-5,8H2,1H3/t12-,15+,16+/m0/s1 (6aR,11aR,11bS)-11b-hydroxy-9-methoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one 288.1 44437741 CHEMBL391520 BXGC0028043 Arenastatin A C34H42N2O8 GPUHMLPBKTYERL-DEIZWQRYSA-N COc1ccc(cc1)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)CCN=C1O)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C InChI=1S/C34H42N2O8/c1-21(2)19-28-34(40)43-27(22(3)31-32(44-31)24-9-6-5-7-10-24)11-8-12-29(37)36-26(33(39)35-18-17-30(38)42-28)20-23-13-15-25(41-4)16-14-23/h5-10,12-16,21-22,26-28,31-32H,11,17-20H2,1-4H3,(H,35,39)(H,36,37)/b12-8+/t22-,26+,27-,28-,31+,32+/ (3S,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 606.29 9938734 CHEMBL264224 BXGC0028044 Shikometabolin A C32H28O9 KYQNTUSTJQLIIZ-MRXNPFEDSA-N CC(=CC[C@H](C1=CC(=O)c2c(=C1O)c(O)c1c(=C(c3c1c(O)c1C(=O)C=CC(=O)c1c3O)CC=C(C)C)c2O)O)C InChI=1S/C32H28O9/c1-12(2)5-7-14-20-25(31(40)23-18(35)10-9-17(34)22(23)29(20)38)26-21(14)30(39)24-19(36)11-15(16(33)8-6-13(3)4)28(37)27(24)32(26)41/h5-6,9-11,16,33,37-41H,7-8H2,1-4H3/t16-/m1/s1 556.17 10460360 BXGC0028045 N-acetyl-D-glucosamine C8H15NO5 TXCXTHVUFAXSSL-ULAWRXDQSA-N OC[C@H]1O[C@@H](O)[C@@H](C[C@@H]1O)N=C(O)C InChI=1S/C8H15NO5/c1-4(11)9-5-2-6(12)7(3-10)14-8(5)13/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t5-,6+,7-,8-/m1/s1 N-[(2R,3R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide 205.1 50904881 BXGC0028046 Resacetophenone C8H8O3 KLAKIAVEMQMVBT-UHFFFAOYSA-N OCC(=O)c1ccc(cc1)O InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 2-hydroxy-1-(4-hydroxyphenyl)ethanone 152.05 440082 CHEMBL1908015 BXGC0028047 Heleniamarin C17H22O5 OVNGADDROTVNLA-INKXEPPYSA-N CC1C[C@@H]2OC(=O)C3(C2C([C@]2(C1=CCC2=O)C)O[C@]3(C)O)C InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5,8,10,12-13,20H,6-7H2,1-4H3/t8?,10-,12?,13?,15-,16?,17-/m0/s1 306.15 5317984 BXGC0028048 helicide C13H16O7 OLZAGZCCJJBKNZ-SYLRKERUSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C=O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11-,12-,13-/m1/s1 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde 284.09 12896796 50177404 CHEMBL201358 BXGC0028049 GYMNASTERKOREAYNE C C19H24O3 XLZZUDXEHSVXOR-ZUKORNFRSA-N CC(=O)O[C@H](C#CC#C[C@H](/C=C\CCCCCC=C)O)C=C InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h4-5,11,14,18-19,21H,1-2,6-10H2,3H3/b14-11-/t18-,19-/m0/s1 [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate 300.17 11779567 CHEMBL463830 BXGC0028050 3Beta-Hydroxyetio-17Beta-Dammaranic Acid C23H38O3 PTSOMORPIOAPGG-CSNGNCMSSA-N OC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C23H38O3/c1-20(2)16-9-13-23(5)17(21(16,3)11-10-18(20)24)7-6-15-14(19(25)26)8-12-22(15,23)4/h14-18,24H,6-13H2,1-5H3,(H,25,26)/t14-,15+,16-,17+,18-,21-,22+,23+/m0/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid 362.28 71716739 50423983 CHEMBL2313420 BXGC0028051 cassiferaldehyde C10H10O3 LNYOLAZJJYTRSO-HWKANZROSA-N COc1c(/C=C/C=O)cccc1O InChI=1S/C10H10O3/c1-13-10-8(5-3-7-11)4-2-6-9(10)12/h2-7,12H,1H3/b5-3+ (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enal 178.06 44178761 50310445 CHEMBL1077145 BXGC0028052 Sophodibenzoside A C26H30O15 BHUYSRSLUYYMHB-JEQMPJCPSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)C(=O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O15/c1-37-16-5-2-11(6-15(16)29)18(30)19(31)13-4-3-12(7-14(13)28)40-24-22(34)21(33)20(32)17(41-24)8-38-25-23(35)26(36,9-27)10-39-25/h2-7,17,20-25,27-29,32-36H,8-10H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1 1-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxyphenyl]-2-(3-hydroxy-4-methoxyphenyl)ethane-1,2-dione 582.16 73603983 CHEMBL3092851 BXGC0028053 n.a C31H38O7 JPYYWXPAHJBKJX-ANCIGIEMSA-N CC(=O)O[C@@H]1C(=C)CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@]2([C@@H]1[C@H](OC(=O)c1ccccc1)[C@@H](C2)C)OC(=O)C)\C InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23+,24-,25+,26-,27-,31+/m1/s1 522.26 BXGC0028054 Marginatol C20H32O ISJKCFIDNXQWFE-YXAMPDCWSA-N C=C[C@@]1(C)CCC2C(=C1)CC(C1[C@]2(C)CCCC1(C)C)O InChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)12-16(21)17-18(2,3)9-7-10-20(15,17)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15?,16?,17?,19-,20+/m0/s1 (2R,4bR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-9-ol 288.25 5319279 BXGC0028055 cis-heptadienal C7H10O SATICYYAWWYRAM-ICWBMWKASA-N CC/C=C/C=C\C=O InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5- (2Z,4E)-hepta-2,4-dienal 110.07 6428554 BXGC0028056 n.a C37H39NO9 ICGBGSGMXXVFJP-DNLBTEDLSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]3([C@@]([C@@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)c1ccccc1)OC2(C)C InChI=1S/C37H39NO9/c1-22-18-19-27(44-32(40)24-13-8-6-9-14-24)36(5)31(46-33(41)25-15-10-7-11-16-25)29(43-23(2)39)28-30(37(22,36)47-35(28,3)4)45-34(42)26-17-12-20-38-21-26/h6-17,20-22,27-31H,18-19H2,1-5H3/t22-,27+,28-,29-,30-,31-,36+,37-/m1/s1 641.26 44452031 CHEMBL262587 BXGC0028057 isorhapontin C21H24O9 KLPUXMNQDCUPNO-DXKBKAGUSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)OC)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 420.14 5281716 CHEMBL113339 BXGC0028058 Isoboldine C19H21NO4 LINHZVMHXABQLB-ZDUSSCGKSA-N COc1cc2c(cc1O)C[C@H]1c3c2c(O)c(OC)cc3CCN1C InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol 327.15 133323 CHEMBL462880 BXGC0028059 Syringic Acid Acetate C11H12O6 VEJHIZHVFWVWRQ-UHFFFAOYSA-N COc1cc(cc(c1OC(=O)C)OC)C(=O)O InChI=1S/C11H12O6/c1-6(12)17-10-8(15-2)4-7(11(13)14)5-9(10)16-3/h4-5H,1-3H3,(H,13,14) 4-acetyloxy-3,5-dimethoxybenzoic acid 240.06 225680 BXGC0028060 N-acetylpolyveoline C25H35NO2 OGSHVAKUSGJWTH-FQBMDWTRSA-N CC(=O)N1[C@H]2C[C@@H]3[C@@]([C@H]2c2c1cccc2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O InChI=1S/C25H35NO2/c1-15(27)26-17-9-7-6-8-16(17)22-18(26)14-20-24(4)13-11-21(28)23(2,3)19(24)10-12-25(20,22)5/h6-9,18-22,28H,10-14H2,1-5H3/t18-,19-,20-,21+,22-,24-,25+/m0/s1 381.27 46871720 CHEMBL1082369 BXGC0028061 n.a C26H26O7 FFAHIROHRBNAFE-VVMDDORESA-N O[C@H]([C@@H](c1ccccc1)O[C@H](c1ccccc1)[C@H]([C@H]1CC=CC(=O)O1)O)[C@H]1CC=CC(=O)O1 InChI=1S/C26H26O7/c27-21-15-7-13-19(31-21)23(29)25(17-9-3-1-4-10-17)33-26(18-11-5-2-6-12-18)24(30)20-14-8-16-22(28)32-20/h1-12,15-16,19-20,23-26,29-30H,13-14H2/t19-,20-,23+,24+,25-,26-/m1/s1 450.17 BXGC0028062 Methyl 3-Ethenyl-4-[[6-[4-(4-Hydroxyphenyl)-2-Oxobutyl]-4-Oxooxan-2-Yl]Methyl]-2-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-3,4-Dihydro-2H-Pyran-5-Carboxylate C31H40O13 BAKYVUHOODEWGV-UHFFFAOYSA-N C=CC1C(OC=C(C1CC1CC(=O)CC(O1)CC(=O)CCc1ccc(cc1)O)C(=O)OC)OC1OC(CO)C(C(C1O)O)O InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3 methyl 3-ethenyl-4-[[6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 620.25 434883 CHEMBL1606388 BXGC0028063 n.a C40H58O3 BIBGDGLMCHASQA-CAQOOSNJSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/CC[C@@]12O[C@@]2(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H58O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-22,34-35,41-42H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39+,40 586.44 BXGC0028064 dendrobine C16H25NO2 RYAHJFGVOCZDEI-UKYYTZHKSA-N CC([C@H]1[C@H]2C(=O)O[C@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3CN1C)C)C InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12+,13-,14-,16+/m1/s1 263.19 15558892 BXGC0028065 Hiyodorilactone C C17H22O5 UYVDDCCDZKMLBM-JLJUVDBOSA-N CC(=O)O[C@H]1C/C=C(\C)/C[C@H]([C@@H]2[C@@H](/C=C\1/C)OC(=O)C2=C)O InChI=1S/C17H22O5/c1-9-5-6-14(21-12(4)18)10(2)8-15-16(13(19)7-9)11(3)17(20)22-15/h5,8,13-16,19H,3,6-7H2,1-2,4H3/b9-5+,10-8-/t13-,14+,15-,16-/m1/s1 [(3aR,4R,6E,9S,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate 306.15 14466220 BXGC0028066 Amphibine D C36H49N5O5 VNEXXKFUERBRNG-ZZEZOPTASA-N CCC(C(C(=O)N1CCC2C1C(=NC(C(CC)C)C(=N/C=C\c1ccc(O2)cc1)O)O)N=C(C(N(C)C)Cc1ccccc1)O)C InChI=1S/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/b20-18- 631.37 5318120 BXGC0028067 Enniatin B C33H57N3O9 MIZMDSVSLSIMSC-VYLWARHZSA-N CC([C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 639.41 164754 CHEMBL469036 BXGC0028068 N-Methylsolasodine C28H45NO2 RPNUGHPOPSPHKR-XMSHHSNWSA-N C[C@@H]1CC[C@@]2(N(C1)C)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C28H45NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,30H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1 427.35 21573751 CHEMBL519472 BXGC0028069 hupehenisine C27H41NO3 YQGYDJYDIWCHOB-YPPUOXSUSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)NC[C@H](C1)C)C InChI=1S/C27H41NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h14,16-21,23-24,28-29H,5-13H2,1-4H3/t14-,16+,17-,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 (3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one 427.31 176013 CHEMBL2296486 BXGC0028070 5alpha-Hydroxy-2alpha-(alpha-methylbutyryl)-oxy-7beta,9alpha,10beta-triacetoxy-4(20),11-taxadiene C31H46O9 RIHLIEZPEMBSOA-GADDYCNFSA-N CCC(C(=O)O[C@H]1[C@@H]2C(=C)[C@@H](O)C[C@@H]([C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(CCC1C2(C)C)C)OC(=O)C)OC(=O)C)C InChI=1S/C31H46O9/c1-11-15(2)29(36)40-26-21-13-12-16(3)24(30(21,8)9)27(38-19(6)33)28(39-20(7)34)31(10)23(37-18(5)32)14-22(35)17(4)25(26)31/h15,21-23,25-28,35H,4,11-14H2,1-3,5-10H3/t15?,21?,22-,23-,25-,26+,27+,28-,31+/m0/s1 562.31 5318282 BXGC0028071 Lupa-20(29)-ene-3alpha,11alpha,28-triol C30H50O3 JHLFBTHILYSMRW-HIZNAZLYSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1[C@@H](C2)O)(C)CC[C@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O3/c1-18(2)19-8-13-30(17-31)15-14-28(6)20(24(19)30)16-21(32)25-27(5)11-10-23(33)26(3,4)22(27)9-12-29(25,28)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21+,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1 458.38 11374549 CHEMBL470036 BXGC0028072 n.a C30H36O6 SZHDIKOQLFZADP-SANMLTNESA-N CC(=CCc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)CCC=C(C)C InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-20(13-14-23(31)29(21)34)26-16-25(33)28-27(36-26)15-24(32)22(30(28)35)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/t26-/m0/s1 (2S)-2-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dihydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 492.25 91152580 BXGC0028073 [(2S,3R,4R,5S)-5-(4-Hydroxy-3,5-Dimethoxyphenyl)-4-(Hydroxymethyl)-2-(7-Methoxy-1,3-Benzodioxol-5-Yl)Oxolan-3-Yl]Methyl Acetate C24H28O10 JUEJBEWUMWMVJE-WVZRZZCNSA-N OC[C@H]1[C@H](COC(=O)C)[C@H](O[C@@H]1c1cc(OC)c(c(c1)OC)O)c1cc(OC)c2c(c1)OCO2 InChI=1S/C24H28O10/c1-12(26)31-10-16-15(9-25)22(13-5-17(28-2)21(27)18(6-13)29-3)34-23(16)14-7-19(30-4)24-20(8-14)32-11-33-24/h5-8,15-16,22-23,25,27H,9-11H2,1-4H3/t15-,16-,22+,23+/m0/s1 [(2S,3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate 476.17 44421675 CHEMBL223923 BXGC0028074 n.a C15H20O2 LSFIXRNHHDUYQO-RYUDHWBXSA-N OCC1=C[C@@H]2[C@H](CC1)C(C)(C)c1c(C2)occ1 InChI=1S/C15H20O2/c1-15(2)12-4-3-10(9-16)7-11(12)8-14-13(15)5-6-17-14/h5-7,11-12,16H,3-4,8-9H2,1-2H3/t11-,12-/m0/s1 232.15 BXGC0028075 Macarangin C25H26O6 MBIJQAHZUBUPNM-VIZOYTHASA-N C/C(=C\Cc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O)/CCC=C(C)C InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+ 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one 422.17 10047854 50339155 CHEMBL478764 BXGC0028076 n.a C30H48O4 NEROGVOLOCCOEK-SEJBPODQSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)[C@H](O)C[C@@H](C2(C)C)O)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H48O4/c1-18(9-8-10-19(2)26(33)34)20-13-15-29(6)21-11-12-23-27(3,4)24(31)17-25(32)30(23,7)22(21)14-16-28(20,29)5/h10-11,18,20,22-25,31-32H,8-9,12-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,22+,23-,24-,25+,28-,29+,30+/m0/s1 472.36 BXGC0028077 Goyaprosaponin C42H64O15 GBNOIXDJNQHMIV-CHTALKLSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H64O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,19,21-32,34-35,43,45-49H,8-18H2,1-6H3,(H,50,51)(H (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ox 808.42 10581231 BXGC0028078 CALANHYDROQUINONE B C16H16O5 NLKJYEXGUVVXMN-UHFFFAOYSA-N COc1c2c(CCc3c2c(O)ccc3O)cc(c1OC)O InChI=1S/C16H16O5/c1-20-15-12(19)7-8-3-4-9-10(17)5-6-11(18)14(9)13(8)16(15)21-2/h5-7,17-19H,3-4H2,1-2H3 288.1 25243458 CHEMBL562912 BXGC0028079 Siculine C16H19NO3 TZTBAJFJEZRQCV-UVBJJODRSA-N COc1cc2c(cc1O)CN1[C@@H]3[C@@]2(C=C[C@@H](C3)O)CC1 InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15-,16-/m0/s1 273.14 11208052 BXGC0028080 n.a C10H16O NZDAOKCUPPNUTK-NRPADANISA-N CC([C@@H]1CC(=O)[C@@]2([C@H]1C2)C)C InChI=1S/C10H16O/c1-6(2)7-4-9(11)10(3)5-8(7)10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1 152.12 130914701 BXGC0028081 1beta-Acetoxy-4-eudesmen-11-ol C17H28O3 CILROEPKLJZUBU-FRFSOERESA-N CC(=O)O[C@@H]1CCC(=C2[C@@]1(C)CC[C@H](C2)C(O)(C)C)C InChI=1S/C17H28O3/c1-11-6-7-15(20-12(2)18)17(5)9-8-13(10-14(11)17)16(3,4)19/h13,15,19H,6-10H2,1-5H3/t13-,15-,17-/m1/s1 [(1R,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate 280.2 101928776 BXGC0028082 DAURICHROMENE D C22H30O3 MYAKCCHNPIRCLY-PSMGVCQDSA-N OC/C(=C/CC/C(=C/CC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)/C)/C InChI=1S/C22H30O3/c1-16(7-5-8-17(2)15-23)9-6-11-22(4)12-10-19-20(24)13-18(3)14-21(19)25-22/h8-10,12-14,23-24H,5-7,11,15H2,1-4H3/b16-9+,17-8+/t22-/m1/s1 (2R)-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-2,7-dimethylchromen-5-ol 342.22 10427504 CHEMBL487803 BXGC0028083 sigmoidin K C25H24O5 VKQDWKDFIFTOSW-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2CC=C(C)C)O)C InChI=1S/C25H24O5/c1-13(2)5-7-15-11-18-21(12-20(15)27)29-25(28)22-17-9-10-19(26)16(8-6-14(3)4)23(17)30-24(18)22/h5-6,9-12,26-27H,7-8H2,1-4H3 3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one 404.16 5492092 CHEMBL1095262 BXGC0028084 Ballonigrin C20H24O4 FREUGTILYKJVRL-LFGUQSLTSA-N O=C1C(=C(CCc2cocc2)[C@@]2([C@H]3[C@@H]1OC(=O)[C@@]3(C)CCC2)C)C InChI=1S/C20H24O4/c1-12-14(6-5-13-7-10-23-11-13)19(2)8-4-9-20(3)17(19)16(15(12)21)24-18(20)22/h7,10-11,16-17H,4-6,8-9H2,1-3H3/t16-,17-,19-,20+/m1/s1 328.17 21596483 BXGC0028085 3alpha-Acetoxy-5alpha-pregnan-16-one C23H36O3 WIVPAKVRSDHFJL-SJFQOWQBSA-N CC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C InChI=1S/C23H36O3/c1-5-18-21(25)13-20-17-7-6-15-12-16(26-14(2)24)8-10-22(15,3)19(17)9-11-23(18,20)4/h15-20H,5-13H2,1-4H3/t15-,16+,17+,18-,19-,20-,22-,23+/m0/s1 [(3R,5S,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate 360.27 15767893 BXGC0028086 Smiglabrone A C26H24O10 HIORVPJVCRDAIR-XMRYCRAHSA-N COc1cc(cc(c1O)OC)[C@H]1CC(=O)Oc2c1c1O[C@@H]([C@@H](Cc1c(c2)O)O)c1ccc(c(c1)O)O InChI=1S/C26H24O10/c1-33-20-6-12(7-21(34-2)24(20)32)13-9-22(31)35-19-10-16(28)14-8-18(30)25(36-26(14)23(13)19)11-3-4-15(27)17(29)5-11/h3-7,10,13,18,25,27-30,32H,8-9H2,1-2H3/t13-,18-,25-/m1/s1 (2R,3R,10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one 496.14 102132637 BXGC0028087 (+)-Miliusane Iii C18H26O5 UPYNJRPEKOAWTJ-LDNVJGTESA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)[C@@H](CC2=O)O)/CCC=C(C)C InChI=1S/C18H26O5/c1-11(2)5-4-6-12(3)7-16-18(10-17(22)23-16)9-14(20)13(19)8-15(18)21/h5,7,13-14,16,19-20H,4,6,8-10H2,1-3H3/b12-7+/t13-,14+,16-,18+/m1/s1 (1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8,9-dihydroxy-2-oxaspiro[4.5]decane-3,6-dione 322.18 11666935 CHEMBL381859 BXGC0028088 n.a C10H18O2 UAENXMZBFMXPED-UICFKRDXSA-N O[C@@H]1C[C@@H]2C([C@@]1(C)[C@H](C2)O)(C)C InChI=1S/C10H18O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+ 170.13 BXGC0028089 3-trans-Coumaroylmaslinic acid C39H54O6 KWLOAKAXMOYBRK-DBNVPYPFSA-N O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27-,28+,29-,30+,32-,36-,37+,38+ (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 618.39 14335962 BXGC0028090 Xanthokeismins A C25H28O5 QJCKCZSARZRFFO-OILXWVNISA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/C/C=C/C(O)(C)C InChI=1S/C25H28O5/c1-17(5-4-16-25(2,3)30)6-12-20-23(28)15-13-21(24(20)29)22(27)14-9-18-7-10-19(26)11-8-18/h4,6-11,13-16,26,28-30H,5,12H2,1-3H3/b14-9+,16-4+,17-6+ (E)-1-[2,4-dihydroxy-3-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 408.19 24970763 CHEMBL503569 BXGC0028091 Rubrofusarin-6-O-Gentiobioside C27H32O15 JIBJMBHKGBDCPN-IJTBWITGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3c(O)c3c(c4)oc(cc3=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O15/c1-9-3-12(29)18-13(39-9)5-10-4-11(37-2)6-14(17(10)21(18)32)40-27-25(36)23(34)20(31)16(42-27)8-38-26-24(35)22(33)19(30)15(7-28)41-26/h3-6,15-16,19-20,22-28,30-36H,7-8H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 5-hydroxy-8-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]chromen-4-one 596.17 503733 50133113 CHEMBL3634699 BXGC0028092 (2S)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol C18H25NO2 PEZUIAMULXPZHT-INIZCTEOSA-N OC[C@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)CC=C(C)C InChI=1S/C18H25NO2/c1-12(2)5-6-13-7-8-14-15(10-19-17(14)9-13)16(11-20)18(3,4)21/h5,7-10,16,19-21H,6,11H2,1-4H3/t16-/m0/s1 (2R)-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-1,3-diol 287.19 10085461 BXGC0028093 n.a C20H28O4 ITHGBLBTVGSKLJ-QQHQXAERSA-N C/C=C(\C(=O)O[C@@H]1CCC2=CC(=O)C(=C[C@@]2([C@H]1C)C)C(O)(C)C)/C InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7-/t13-,17+,20+/m0/s1 332.2 BXGC0028094 alpha-Terthienyl methyl acetate C15H12O2S3 CGONEINYOMPEIT-UHFFFAOYSA-N CC(=O)OCc1ccc(s1)c1ccc(s1)c1cccs1 InChI=1S/C15H12O2S3/c1-10(16)17-9-11-4-5-14(19-11)15-7-6-13(20-15)12-3-2-8-18-12/h2-8H,9H2,1H3 [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl acetate 320 5321832 BXGC0028095 Pteroside A C21H30O8 UTBLUTBCAVVCIO-HPCBLLCTSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@](C3)(C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O8/c1-10-6-12-7-21(3,9-23)19(27)15(12)11(2)13(10)4-5-28-20-18(26)17(25)16(24)14(8-22)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21+/m1/s1 (2S)-2-(hydroxymethyl)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one 410.19 169727 BXGC0028096 n.a C26H34O11 VTKHRLZMWODHJA-GLLXQACZSA-N OCCCc1cc(OC)c2c(c1)[C@@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[C@H](O2)c1ccc(c(c1)OC)O InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20-,21-,22+,23-,24-,26-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 72945100 CHEMBL3098860 BXGC0028097 Gaillardin C17H22O5 UTPGJEROJZHISI-DFGCRIRUSA-N CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@H](C2)C(=C)C(=O)O1)C)(C)O InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1 [(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate 306.15 267247 CHEMBL490386 BXGC0028098 Bruceanic Acid E Methyl Ester C26H34O12 RJGMSKOOJDAQCS-RQSDTPCRSA-N COC(=O)C[C@@]1(C)[C@@H](C[C@@H]2[C@@]34[C@@H]1[C@@H](O)[C@H](O)[C@]([C@@H]4[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC3)C(=O)OC)C(=O)C InChI=1S/C26H34O12/c1-11(2)7-15(28)38-18-20-25-10-36-26(20,23(33)35-6)21(31)17(30)19(25)24(4,9-16(29)34-5)13(12(3)27)8-14(25)37-22(18)32/h7,13-14,17-21,30-31H,8-10H2,1-6H3/t13-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 538.21 70688171 CHEMBL2037034 BXGC0028099 n.a C19H26O6 PFEUJUXMHXWDQS-KVTLCBEYSA-N O[C@@H]1C=C(C)[C@@H]2[C@]([C@H]1O)(C)[C@@H]1[C@H](O)[C@H]3OC(=O)[C@@H]([C@]1(C(=O)C2)C)[C@@H]3C InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-10,12-16,20,22-23H,6H2,1-4H3/t8-,9+,10+,12-,13+,14-,15-,16-,18+,19+/m0/s1 350.17 BXGC0028100 kaempferol 3-O-beta-D-xyloside C20H18O10 RNVUDWOQYYWXBJ-BWYUNELBSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 418.09 21310440 BXGC0028101 (-)-Ambroxide C16H28O YPZUZOLGGMJZJO-LUYZLQTOSA-N CC1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@@H]2CCO1)C)C InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13-,15+,16-/m1/s1 (3aR,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran 236.21 11861328 BXGC0028102 n.a C57H92O23 RRVUELQLNXGHFX-XRAVELTNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@@]3(C)CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)C)C)O)O)O)C)C)[C@@H]([C InChI=1S/C57H92O23/c1-25-20-72-46(36(65)26(25)2)77-42-27(3)74-48(41(70)43(42)75-28(4)61)78-44-37(66)30(63)21-73-49(44)80-50(71)57-16-15-51(5,6)22-55(57,10)34-12-11-32-52(7)17-29(62)45(79-47-40(69)39(68)38(67)31(19-58)76-47)56(23-59,24-60)33(52)13-14-53(32 1144.6 BXGC0028103 11Z-Octadecenal C18H34O YSSVMXHKWSNHLH-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCCCC=O InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-8,18H,2-6,9-17H2,1H3/b8-7- (Z)-octadec-11-enal 266.26 14161373 BXGC0028104 Hyoscyamine C17H23NO3 RKUNBYITZUJHSG-FXUDXRNXSA-N OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1 289.17 DB00424 HYO CHEMBL1331216 BXGC0028105 Longirabdolide C C20H26O7 DOCCUZZGOVNQFS-YRJJVJJZSA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C([C@H](C1)O)(C)C)O)O InChI=1S/C20H26O7/c1-8-9-4-10(21)13-19(6-9,15(8)23)17(25)27-12-5-11(22)18(2,3)14-16(24)26-7-20(12,13)14/h9-14,16,21-22,24H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,14-,16-,19+,20+/m1/s1 378.17 101670648 BXGC0028106 solavetivone C15H22O FGCUSSRGQNHZRW-UMVBOHGHSA-N O=C1C[C@@H](C)[C@]2(C(=C1)C)CC[C@H](C2)C(=C)C InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1 (3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one 218.17 442399 CHEMBL465907 BXGC0028107 n.a C33H40O20 HKNBJSRIYRDSLB-PKAUGCTPSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17-,19-,20+, 756.21 BXGC0028108 alpha-L-Arabinose C5H10O5 SRBFZHDQGSBBOR-QMKXCQHVSA-N O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 (2R,3R,4S,5S)-oxane-2,3,4,5-tetrol 150.05 439731 ARA CHEMBL505348 BXGC0028109 Mexoticin C16H20O6 JVCJUTNJQMKKCK-CYBMUJFWSA-N COc1cc(OC)c2c(c1C[C@H](C(O)(C)C)O)oc(=O)cc2 InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1 8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one 308.13 176970 CHEMBL3426679 BXGC0028110 Sophoricoside C21H20O10 ISQRJFLLIDGZEP-YPLWBVOQSA-N OCC1O[C@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O)C(C([C@H]1O)O)O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15?,18-,19?,20?,21-/m0/s1 5,7-dihydroxy-3-[4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 432.11 44257275 BXGC0028111 ginsenoside F5 C41H70O13 KWRQPASKWCJCPI-VWIOGRSLSA-N OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-51-35-32(49)29(46)24(18-42)52-35)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)23(44)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28 (2R,3S,4S,5R,6S)-2-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthr 770.48 46224647 50378778 CHEMBL583152 BXGC0028112 n.a C20H28O5 MNHSQYVNGHDFEY-OWGXCHQZSA-N CC(CC(=O)O[C@@H]1/C=C(\C)/CC/C=C(/[C@@H]([C@H]2[C@H]1C(=C)C(=O)O2)O)\C)C InChI=1S/C20H28O5/c1-11(2)9-16(21)24-15-10-12(3)7-6-8-13(4)18(22)19-17(15)14(5)20(23)25-19/h8,10-11,15,17-19,22H,5-7,9H2,1-4H3/b12-10+,13-8+/t15-,17+,18+,19-/m1/s1 348.19 BXGC0028113 Fraxine C16H18O10 CRSFLLTWRCYNNX-QBNNUVSCSA-N OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1 7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 370.09 5273568 50428429 CHEMBL293864 BXGC0028114 Laudanosine C21H27NO4 KGPAYJZAMGEDIQ-QGZVFWFLSA-N COc1cc(ccc1OC)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m1/s1 (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline 357.19 978314 CHEMBL1613 BXGC0028115 5,7-Dihydroxy-2-(2-Hydroxyphenyl)Chromen-4-One C15H10O5 OFYPDAKTVZXXPC-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1O InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H 5,7-dihydroxy-2-(2-hydroxyphenyl)chromen-4-one 270.05 5322064 50312646 CHEMBL242385 BXGC0028116 n.a C30H50O2 OURRZLJECNEIMI-MQCBTYGISA-N CC(=CC/C=C(\[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)/C)C InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-12-16-30(8)26(21)22(31)18-24-28(6)15-14-25(32)27(4,5)23(28)13-17-29(24,30)7/h10-11,21-26,31-32H,9,12-18H2,1-8H3/b20-11-/t21-,22-,23+,24-,25+,26+,28+,29-,30-/m1/s1 442.38 BXGC0028117 3,5,11(13)-Trieneudesma-12-oic acid C15H20O2 PPPHDQNXPNUKNK-IUODEOHRSA-N OC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C1)C(=CCC2)C)C InChI=1S/C15H20O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,9,12H,2,4,6-8H2,1,3H3,(H,16,17)/t12-,15-/m1/s1 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid 232.15 10353893 CHEMBL452766 BXGC0028118 petalosa C10H18O10 HFTMYDMVCZRBCQ-YJEJVTBQSA-N OC[C@@H]1O[C@]2(O)[C@@H](O)[C@H](O)[C@H](O[C@]2([C@@H]([C@H]1O)O)O)CO InChI=1S/C10H18O10/c11-1-3-5(13)7(15)10(18)9(17,19-3)8(16)6(14)4(2-12)20-10/h3-8,11-18H,1-2H2/t3-,4+,5-,6+,7+,8-,9+,10- (2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol 298.09 11529514 BXGC0028119 n.a C21H36O2 PUXYTTAHRHRAMN-WIKSGOJNSA-N O[C@@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3C[C@@]1(CC2)[C@@H](O)C3(C)C InChI=1S/C21H36O2/c1-18(2)11-14(22)12-20(5)15(18)8-9-21-10-13(6-7-16(20)21)19(3,4)17(21)23/h13-17,22-23H,6-12H2,1-5H3/t13-,14-,15-,16+,17+,20-,21-/m1/s1 320.27 BXGC0028120 Malyngamide N C26H40ClNO4 NTWGVTHKTLNPTB-SERKONDUSA-N CCCCCCC[C@@H](C/C=C/CCC(=O)N(C/C(=C/Cl)/[C@]12O[C@H]1CC=C(C2=O)C)C)OC InChI=1S/C26H40ClNO4/c1-5-6-7-8-10-13-22(31-4)14-11-9-12-15-24(29)28(3)19-21(18-27)26-23(32-26)17-16-20(2)25(26)30/h9,11,16,18,22-23H,5-8,10,12-15,17,19H2,1-4H3/b11-9+,21-18-/t22-,23-,26-/m0/s1 (E,7S)-N-[(Z)-3-chloro-2-[(1S,6S)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-6-yl]prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide 465.26 10528184 CHEMBL485775 BXGC0028121 Humulane-1,6-dien-3-ol C15H26O OLKBYNHEDMHHQA-IOIMVZBSSA-N CC1/C=C/C(C)(C)CCC/C(=C\C(C1)O)/C InChI=1S/C15H26O/c1-12-6-5-8-15(3,4)9-7-13(2)11-14(16)10-12/h7,9-10,13-14,16H,5-6,8,11H2,1-4H3/b9-7+,12-10- (2Z,8E)-3,7,7,10-tetramethylcycloundeca-2,8-dien-1-ol 222.2 5353015 BXGC0028122 n.a C26H26O12 VEBNYMXKXIIGFX-LUHVKKMXSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)C=Cc2ccc(c(c2)O)O)[C@H]([C@@H](C1)OC(=O)C=Cc1ccc(c(c1)O)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/t20-,21-,24-,26+/m1/s1 530.14 BXGC0028123 n.a C35H58O2 YINVYFFDMXJVNR-LWWZZRIQSA-N CC(CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C)C InChI=1S/C35H58O2/c1-22(2)21-29(36)37-28-15-17-33(8)25-14-18-35(10)30-24(4)23(3)13-16-32(30,7)19-20-34(35,9)26(25)11-12-27(33)31(28,5)6/h22-24,27-28,30H,11-21H2,1-10H3/t23-,24+,27-,28+,30-,32-,33-,34-,35+/m1/s1 510.44 BXGC0028124 n.a C22H26O11 GLACGTLACKLUJX-LZYISAHRSA-N OC[C@@H]1O[C@@H](O[C@H]2OC=C[C@H]3[C@@H]2C(=C[C@@H]3O)COC(=O)c2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17-,18-,19+,21-,22+/m1/s1 466.15 BXGC0028125 n.a C30H42O5 JWRJXVVGUKGUAW-ISDJXUMGSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC(=O)c1c3cc(O)c(c1C)O)C)C InChI=1S/C30H42O5/c1-17-23-18(14-20(32)24(17)33)28(4)11-13-30(6)22-16-27(3,25(34)35-7)9-8-26(22,2)10-12-29(30,5)21(28)15-19(23)31/h14,21-22,32-33H,8-13,15-16H2,1-7H3/t21-,22+,26+,27+,28-,29+,30-/m0/s1 482.3 BXGC0028126 paniculatadiol C30H50O2 OYONPFUYHNGECE-TZQRTXEESA-N OC[C@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,26+,27+,28-,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 442.38 101286253 BXGC0028127 n.a C36H42O10 WCKILHACJWNDQD-KXWDHPLKSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](C1(C)C)O InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(38)26(29(35)39)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1 634.28 BXGC0028128 n.a C30H50O2 BNHIQKVOPNHQKO-VXYBHMQESA-N CC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1 442.38 BXGC0028129 3,11-Amorphadiene C15H24 YJEJSDONBOFVNH-CBBWQLFWSA-N CC1=CC[C@@H]2[C@H](C1)[C@@H](CC[C@H]2C)C(=C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,12-15H,1,6-9H2,2-4H3/t12-,13+,14+,15-/m1/s1 (1R,4R,4aS,8aS)-1,6-dimethyl-4-prop-1-en-2-yl-1,2,3,4,4a,5,8,8a-octahydronaphthalene 204.19 10899738 BXGC0028130 n.a C42H66O20 RSYWNRWGWFOOFN-QWBKJVHKSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)OCC[C@@H](CCC[C@@H](COC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O20/c1-18(9-11-55-36(52)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40)6-5-7-19(2)15-56-37(53)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41/h16-22,25-35,38-41,43-51,54H,5-15H2,1-4H 890.41 BXGC0028131 Xerophilusin G C22H30O8 WXIZMFKMNALSKU-GWUMUZJOSA-N CC(=O)OC[C@]1(C)CC[C@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,16(10)25)17(12)26)18(27)15(20)19(3,7-6-14(20)24)8-29-11(2)23/h12-15,17-18,24,26-28H,1,4-9H2,2-3H3/t12-,13-,14+,15+,17+,18-,19-,20+,21-,22-/m0/s1 422.19 11729514 CHEMBL2368526 BXGC0028132 Cryptostrobin C16H14O4 QSRIZZQWNHKERT-AWEZNQCLSA-N Oc1cc(O)c2c(c1C)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C16H14O4/c1-9-11(17)7-12(18)15-13(19)8-14(20-16(9)15)10-5-3-2-4-6-10/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 (2S)-5,7-dihydroxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one 270.09 6453244 CHEMBL1269161 BXGC0028133 abieta-8,11,13-triene-7,15,18-triol C20H30O3 FTCCXIDYXDLLRK-LCLWPZTBSA-N OC[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H30O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,16-17,21-23H,5,8-9,11-12H2,1-4H3/t16-,17+,19+,20-/m1/s1 (1R,4aS,9R,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol 318.22 91895315 BXGC0028134 hainanensine C17H17NO4 JIRBNIFNFVADKU-UHFFFAOYSA-N O=C1C2=C3CCCN3CCc3c2c(C1(C)O)c1OCOc1c3 InChI=1S/C17H17NO4/c1-17(20)14-12-9(7-11-15(14)22-8-21-11)4-6-18-5-2-3-10(18)13(12)16(17)19/h7,20H,2-6,8H2,1H3 299.12 127616 CHEMBL488924 BXGC0028135 n.a C26H34O14 CFGPLTHPNSEGOA-GMSSPJJXSA-N O=c1ccc2c(o1)cc1c(c2)[C@H]([C@H](O1)C(O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C)O InChI=1S/C26H34O14/c1-9-16(28)19(31)21(33)24(36-9)35-8-14-18(30)20(32)22(34)25(39-14)40-26(2,3)23-17(29)11-6-10-4-5-15(27)37-12(10)7-13(11)38-23/h4-7,9,14,16-25,28-34H,8H2,1-3H3/t9-,14+,16-,17+,18+,19+,20-,21+,22+,23-,24-,25-/m0/s1 570.19 BXGC0028136 n.a C21H20O10 KMOUJOKENFFTPU-JBINPLMMSA-N OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21+/m0/s1 432.11 124708112 BXGC0028137 5-O-(2'E,4'E-Decadienoyl)-20-O-acetylingenol C32H44O7 JKTMSYUQFQWQFC-IWKXQLFSSA-N CCCCC/C=C/C=C/C(=O)O[C@@H]1C(=C[C@@H]2C(=O)C3([C@@]1(O)[C@@H](O)C(=C3)C)[C@H](C)C[C@@H]1[C@H]2C1(C)C)COC(=O)C InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-22(18-38-21(4)33)16-23-26-24(30(26,5)6)15-20(3)31(28(23)36)17-19(2)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23+,24-,26+,27+,29-,31?,32-/m1/s1 540.31 102105680 BXGC0028138 n.a C15H24O SNPNUENVUPIHQQ-ABHRYQDASA-N OC[C@@H]1CC[C@@H]2[C@@]31CC=C([C@H](C3)C2(C)C)C InChI=1S/C15H24O/c1-10-6-7-15-8-12(10)14(2,3)13(15)5-4-11(15)9-16/h6,11-13,16H,4-5,7-9H2,1-3H3/t11-,12-,13-,15-/m0/s1 220.18 BXGC0028139 Azralidoside C40H74O12 HYEQMLYEKGTZJK-UFVNGJAUSA-N CCC1CC(CCCCCCCCCCCCCCCCC(C(CC)C)O[C@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)C1 InChI=1S/C40H74O12/c1-5-26(3)30(51-40-38(47)36(45)34(43)31(52-40)25-48-39-37(46)35(44)33(42)27(4)49-39)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-29-23-28(6-2)24-32(41)50-29/h26-31,33-40,42-47H,5-25H2,1-4H3/t26?,27-,28?,29?,30?,31+,33-,34+,35+,36-,37+,3 4-ethyl-6-[18-methyl-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyicosyl]oxan-2-one 746.52 11968940 BXGC0028140 7-Chloroindole-3-acetic acid C10H8ClNO2 IFOAZUXPPBRTBS-UHFFFAOYSA-N OC(=O)Cc1c[nH]c2c1cccc2Cl InChI=1S/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14) 2-(7-chloro-1H-indol-3-yl)acetic acid 209.02 3083739 CHEMBL312128 BXGC0028141 Pogostol methyl ether C16H28O OFGCDEUJOOZBRL-XFIYOXNOSA-N CO[C@]1(C)CC[C@H](C[C@@H]2[C@@H]1CC[C@@H]2C)C(=C)C InChI=1S/C16H28O/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)14(15)10-13/h12-15H,1,6-10H2,2-5H3/t12-,13+,14-,15-,16+/m0/s1 (3S,3aS,5R,8R,8aS)-8-methoxy-3,8-dimethyl-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene 236.21 10633596 BXGC0028142 punicanolic acid C30H50O4 WJCIWKNYROGCFD-FKYBFWJDSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)[C@](C)(O)CC1)C(=O)O)C)C InChI=1S/C30H50O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29+,30+/m0/s1 (1S,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid 474.37 25132490 BXGC0028143 Rengyol C8H16O3 TWORTZAXDSRCIT-UHFFFAOYSA-N OCCC1(O)CCC(CC1)O InChI=1S/C8H16O3/c9-6-5-8(11)3-1-7(10)2-4-8/h7,9-11H,1-6H2 1-(2-hydroxyethyl)cyclohexane-1,4-diol 160.11 363707 BXGC0028144 2-methyl-4-heptanone C8H16O AKRJXOYALOGLHQ-UHFFFAOYSA-N CCCC(=O)CC(C)C InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3 2-methylheptan-4-one 128.12 69378 BXGC0028145 n.a C22H28O14 DVSKLQXWNBGVPV-UCLVLXTNSA-N OC[C@H]1O[C@H](Oc2cc(C=CC(=O)O[C@@H]3[C@H](O)C[C@@](C[C@H]3O)(O)C(=O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O14/c23-8-14-16(28)17(29)18(30)20(35-14)34-13-5-9(1-3-10(13)24)2-4-15(27)36-19-11(25)6-22(33,21(31)32)7-12(19)26/h1-5,11-12,14,16-20,23-26,28-30,33H,6-8H2,(H,31,32)/t11-,12-,14-,16-,17+,18-,19-,20+,22+/m1/s1 516.15 BXGC0028146 n.a C28H44O7 XOURWYNWSRJWSE-FIWHZJMHSA-N CC([C@H]([C@H]1O[C@H]1[C@@]([C@H]1CC[C@@]2([C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)C)C InChI=1S/C28H44O7/c1-13(2)14(3)23-24(35-23)27(6,33)21-7-8-28(34)16-10-17(29)15-9-18(30)19(31)11-25(15,4)22(16)20(32)12-26(21,28)5/h10,13-15,18-24,30-34H,7-9,11-12H2,1-6H3/t14-,15+,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-/m1/s1 492.31 BXGC0028147 Punigluconin C34H26O23 KZEYIYXACMUTRM-UHFFFAOYSA-N OC1COC(=O)c2cc(O)c(c(c2c2c(C(=O)OC1C(C(C(=O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c2O)O)O)O InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49) 802.09 44631480 BXGC0028148 vitrofolal D C21H16O6 QVEOPFCOJVKSRP-UHFFFAOYSA-N COc1cc2c(cc1OC)C(=O)c1c2c2c(cc1C=O)ccc(c2OC)O InChI=1S/C21H16O6/c1-25-15-7-12-13(8-16(15)26-2)20(24)17-11(9-22)6-10-4-5-14(23)21(27-3)18(10)19(12)17/h4-9,23H,1-3H3 2-hydroxy-1,9,10-trimethoxy-7-oxobenzo[c]fluorene-6-carbaldehyde 364.09 10384147 CHEMBL478086 BXGC0028149 (R)-3-Methylhexane C7H16 VLJXXKKOSFGPHI-SSDOTTSWSA-N CCC[C@@H](CC)C InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1 (3R)-3-methylhexane 100.13 13800357 BXGC0028150 alpha,alpha,4-Trimethyl-3alpha-(1-methylethenyl)-4alpha-ethenylcyclohexane-1alpha-methanol C15H26O GFJIQNADMLPFOW-GZBFAFLISA-N C=C[C@]1(C)CC[C@@H](C[C@@H]1C(=C)C)C(O)(C)C InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15+/m0/s1 2-[(1S,3R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol 222.2 69648000 BXGC0028151 Soyasapogenol E C30H48O3 FNRBOAGVUNHDIL-LMZUXBMISA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1=O)(C)C)C)C)C InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,26+,27-,28+,29+,30+/m0/s1 (4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one 456.36 13632872 CHEMBL490989 BXGC0028152 n.a C32H52O2 YRPZEELVGGPGGI-NCVCLENPSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2[C@@H](CC1)C(C)C)C)C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-21(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(22)29/h10,20,22-23,25-27H,11-19H2,1-9H3/t22-,23-,25-,26-,27+,29+,30+,31+,32-/m0/s1 468.4 BXGC0028153 Nauclefidine C16H12N2O2 BXGBDTXJOUEMMI-UHFFFAOYSA-N O=Cc1ccc(=O)n2c1c1[nH]c3c(c1CC2)cccc3 InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20)18-8-7-12-11-3-1-2-4-13(11)17-15(12)16(10)18/h1-6,9,17H,7-8H2 4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1-carbaldehyde 264.09 5320028 BXGC0028154 7-Epiloganin C17H26O10 AMBQHHVBBHTQBF-SFBCHFHNSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1 methyl (1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 390.15 71676045 BXGC0028155 cryptoquindoline C31H20N4 AAUYVWYMLDVLOW-UHFFFAOYSA-N Cn1c2ccccc2c(c2c1c1ccccc1n2)n1c2ccccc2c2c1cc1ccccc1n2 InChI=1S/C31H20N4/c1-34-25-16-8-5-13-22(25)31(29-30(34)20-11-3-7-15-24(20)33-29)35-26-17-9-4-12-21(26)28-27(35)18-19-10-2-6-14-23(19)32-28/h2-18H,1H3 11-indolo[3,2-b]quinolin-10-yl-5-methylindolo[3,2-b]quinoline 448.17 9981100 BXGC0028156 kurarinone C26H30O6 LTTQKYMNTNISSZ-UHFFFAOYSA-N COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1O)O)CC(C(=C)C)CC=C(C)C InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3 2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 438.2 5318882 CHEMBL492827 BXGC0028157 Tsangin C C24H30O9 IGPMFSHAEMUEMC-LRTDBIEQSA-N COc1c(OC)cc(cc1OC)C(=O)O[C@H]([C@@H](C(=O)C)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H30O9/c1-13(14(2)25)21(15-9-17(27-3)22(31-7)18(10-15)28-4)33-24(26)16-11-19(29-5)23(32-8)20(12-16)30-6/h9-13,21H,1-8H3/t13-,21-/m1/s1 [(1R,2S)-2-methyl-3-oxo-1-(3,4,5-trimethoxyphenyl)butyl] 3,4,5-trimethoxybenzoate 462.19 56661913 50353029 CHEMBL1821992 BXGC0028158 Psorachalcone A C20H20O5 INVPDHNCDPICSJ-WEVVVXLNSA-N CC(=C)C(Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C20H20O5/c1-12(2)19(24)11-16-18(23)10-8-15(20(16)25)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,19,21,23-25H,1,11H2,2H3/b9-5+ (E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 340.13 6476085 CHEMBL428420 BXGC0028159 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8R,10R,12R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol C36H62O8 COZUZLCKOUNNJQ-BABYYJQJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)C3C2(C)CCC3C2(C)CCCC(O2)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O8/c1-31(2)13-9-14-36(8,44-31)20-10-16-35(7)26(20)21(38)18-24-33(5)15-12-25(32(3,4)23(33)11-17-34(24,35)6)43-30-29(41)28(40)27(39)22(19-37)42-30/h20-30,37-41H,9-19H2,1-8H3/t20?,21-,22-,23?,24?,25+,26?,27-,28+,29-,30+,33+,34-,35?,36?/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8R,10R,12R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol 622.44 6325774 BXGC0028160 Longilene peroxide C28H48O5 JKCKDVJGGOMNHE-WBMRNAERSA-N C[C@H]([C@H]1CC[C@H](O1)[C@H]1CC[C@@H](O1)[C@@H]1CC[C@@H](O1)[C@H](C/C=C/C(O)(C)C)C)C/C=C/C(O)(C)C InChI=1S/C28H48O5/c1-19(9-7-17-27(3,4)29)21-11-13-23(31-21)25-15-16-26(33-25)24-14-12-22(32-24)20(2)10-8-18-28(5,6)30/h7-8,17-26,29-30H,9-16H2,1-6H3/b17-7+,18-8+/t19-,20-,21+,22+,23-,24-,25+,26+/m0/s1 (E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-methylhept-3-en-2-ol 464.35 101129808 BXGC0028161 Xanthohumol H C21H24O6 HGZMVLUPBGGJMI-RMKNXTFCSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CCC(O)(C)C InChI=1S/C21H24O6/c1-21(2,26)11-10-15-17(24)12-18(27-3)19(20(15)25)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24-26H,10-11H2,1-3H3/b9-6+ (E)-1-[2,4-dihydroxy-3-(3-hydroxy-3-methylbutyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 372.16 23250007 CHEMBL470927 BXGC0028162 3-Hexenyl 2-methylbutanoate C11H20O2 JKKGTSUICJWEKB-VOTSOKGWSA-N CC/C=C/CCOC(=O)C(CC)C InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+ [(E)-hex-3-enyl] 2-methylbutanoate 184.15 6165108 BXGC0028163 undecyl formate C12H24O2 OASFNORBKVGDRW-UHFFFAOYSA-N CCCCCCCCCCCOC=O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13/h12H,2-11H2,1H3 undecyl formate 200.18 229382 BXGC0028164 Methyl benzoylformate C9H8O3 YLHXLHGIAMFFBU-UHFFFAOYSA-N COC(=O)C(=O)c1ccccc1 InChI=1S/C9H8O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6H,1H3 methyl 2-oxo-2-phenylacetate 164.05 84835 BXGC0028165 n.a C18H16O3 INTLXODHWXUPBA-UHFFFAOYSA-N O=CC=Cc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O InChI=1S/C18H16O3/c1-2-4-15-12-14(7-9-17(15)20)16-11-13(5-3-10-19)6-8-18(16)21/h2-3,5-12,20-21H,1,4H2 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal 280.11 BXGC0028166 10-hydroxycascaroside C C27H32O14 BHCKOSBGQAWGRY-SNLPYFHTSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(O)cc(cc2[C@@]3(O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O14/c1-9-5-11-16(12(30)6-9)20(33)17-10(27(11,38)25-23(36)21(34)18(31)14(7-28)39-25)3-2-4-13(17)40-26-24(37)22(35)19(32)15(8-29)41-26/h2-6,14-15,18-19,21-26,28-32,34-38H,7-8H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,25-,26-,27-/m1/s1 (10R)-1,10-dihydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one 580.18 21577053 BXGC0028167 Trigonostemine F C21H15N3O2 PPXQLIICQQDSIF-UHFFFAOYSA-N COc1ccc2c(c1)nccc2c1nc(O)cc2c1[nH]c1c2cccc1 InChI=1S/C21H15N3O2/c1-26-12-6-7-14-15(8-9-22-18(14)10-12)20-21-16(11-19(25)24-20)13-4-2-3-5-17(13)23-21/h2-11,23H,1H3,(H,24,25) 341.12 57396566 CHEMBL1957103 BXGC0028168 Solanesol C45H74O AFPLNGZPBSKHHQ-MEGGAXOGSA-N OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29 (2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol 630.57 5477212 CHEMBL1567436 BXGC0028169 Ginsenoside Rd C48H82O19 FBFMBWCLBGQEBU-UHFFFAOYSA-N OCC1OC(OC2CC3(C)C(C4(C2C(C)(C)C(O)CC4)C)CC(C2C3(C)CCC2C(OC2OC(CO)C(C(C2O)O)O)(CCC=C(C)C)C)O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11- 2-[2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hy 962.55 12855925 BXGC0028170 n.a C31H40O16 NUAXNMVGZRUGJX-NBINZNFNSA-N CO[C@@H]1[C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O InChI=1S/C31H40O16/c1-41-20-12-15(4-7-18(20)34)5-8-23(36)44-14-22-28(42-2)29(47-31-26(39)25(38)24(37)21(13-32)45-31)27(40)30(46-22)43-10-9-16-3-6-17(33)19(35)11-16/h3-8,11-12,21-22,24-35,37-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22+,24+,25-,26+,27-,28+,29-,30+ 668.23 BXGC0028171 1,5-Dimethylnaphthalene C12H12 SDDBCEWUYXVGCQ-UHFFFAOYSA-N Cc1cccc2c1cccc2C InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3 1,5-dimethylnaphthalene 156.09 11306 50159247 CHEMBL435106 BXGC0028172 n.a C48H76O20 BUWCHLVSSFQLPN-WJJGQUSRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H76O20/c1-19-10-13-48(15-14-45(5)22(28(48)20(19)2)8-9-26-44(4)16-23(50)38(59)47(7,42(60)61)27(44)11-12-46(26,45)6)43(62)68-41-35(57)32(54)30(52)25(66-41)18-63-39-36(58)33(55)37(24(17-49)65-39)67-40-34(56)31(53)29(51)21(3)64-40/h8,19-21,23-41,4 972.49 BXGC0028173 Esculentoside D C37H58O12 OHDFISPWADYJIW-KVVJGARYSA-N OC[C@H]1O[C@@H](OC2C(O)CC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(CC2)C(=O)OC)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H58O12/c1-32(31(46)47-6)11-13-37(30(44)45)14-12-35(4)19(20(37)15-32)7-8-24-33(2)16-21(40)28(34(3,18-39)23(33)9-10-36(24,35)5)49-29-27(43)26(42)25(41)22(17-38)48-29/h7,20-29,38-43H,8-18H2,1-6H3,(H,44,45)/t20?,21?,22-,23?,24?,25-,26+,27-,28?,29+ 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 694.39 5317216 BXGC0028174 Chinensiolide A C15H18O4 ZFIYHRXIURBIFJ-KVUDVHCYSA-N C=C1C(=O)C[C@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,12-13,18H,1-2,4-6H2,3H3/t9-,10-,12-,13-,15+/m0/s1 (3aS,6R,6aS,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione 262.12 639162 BXGC0028175 8-Carboxymethyl-1,6-dihydroxy-3,5-dimethoxyxanthone C17H14O8 YOKTYPRIGTVGHQ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(cc(c1OC)O)C(=O)OC InChI=1S/C17H14O8/c1-22-7-4-9(18)13-11(5-7)25-16-12(14(13)20)8(17(21)24-3)6-10(19)15(16)23-2/h4-6,18-19H,1-3H3 methyl 3,8-dihydroxy-4,6-dimethoxy-9-oxoxanthene-1-carboxylate 346.07 5324260 BXGC0028176 Angolensin C16H16O4 CCOJFDRSZSSKOG-UHFFFAOYSA-N COc1ccc(cc1)C(C(=O)c1ccc(cc1O)O)C InChI=1S/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one 272.1 3584988 50102652 CHEMBL1373918 BXGC0028177 Ampelopsin A C28H22O7 LHUHHURKGTUZHU-QWMXJGQVSA-N Oc1ccc(cc1)[C@H]1Oc2c3[C@@H]1c1cc(O)cc(c1[C@@H]([C@H](c3cc(c2)O)O)c1ccc(cc1)O)O InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28+/m0/s1 470.14 182999 CHEMBL103046 BXGC0028178 Erycrystagallin C25H26O4 VNTSSLCFFUCTNP-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)OCc1c2oc2c1ccc(c2CC=C(C)C)O)C InChI=1S/C25H26O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,26-27H,7-8,13H2,1-4H3 2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 390.18 10362969 50292388 CHEMBL462699 BXGC0028179 Heneicosanal C21H42O FJZCFGKQFDPNHS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC=O InChI=1S/C21H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h21H,2-20H2,1H3 henicosanal 310.32 12052911 BXGC0028180 n.a C19H23ClO8 KCCZVNWVTKPUHZ-IKYBHFBFSA-N ClC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)[C@H](C(=O)O)C InChI=1S/C19H23ClO8/c1-7-4-11(27-18(25)9(3)16(22)23)13-8(2)17(24)28-15(13)14-10(7)5-12(21)19(14,26)6-20/h9-15,21,26H,1-2,4-6H2,3H3,(H,22,23)/t9-,10-,11-,12-,13+,14-,15-,19+/m0/s1 414.11 BXGC0028181 segetalin A C31H43N7O6 YVUZOKYOUUCVBV-WJTDBPPMSA-N OC1=N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=NC1)O)C)O)Cc1c[nH]c2c1cccc2)O)C(C)C)O InChI=1S/C31H43N7O6/c1-16(2)25-30(43)35-22(13-19-14-32-21-10-7-6-9-20(19)21)28(41)34-18(5)27(40)33-15-24(39)36-26(17(3)4)31(44)38-12-8-11-23(38)29(42)37-25/h6-7,9-10,14,16-18,22-23,25-26,32H,8,11-13,15H2,1-5H3,(H,33,40)(H,34,41)(H,35,43)(H,36,39)(H,37,42) (3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone 609.33 10483858 CHEMBL378333 BXGC0028182 n.a C25H44N2O UCNIUVSOJLHWRM-LVEVNIPOSA-N OC[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@H]1[C@@H](N(C)C)C)CC=C1[C@]3(C)CC[C@@H](C1)N(C)C InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19-,20+,21-,22-,23-,24-,25-/m0/s1 388.35 BXGC0028183 Daphnodorin H C30H22O11 SJKVDYNUXFTAEE-RAVJEGGQSA-N Oc1ccc(cc1)[C@@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@@]2(O)C(=O)c3c(O)cc(cc3O[C@@]2(O1)c1ccc(cc1)O)O InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)29(38)28(37)24-20(35)9-17(33)10-22(24)40-30(29,41-23)14-3-7-16(32)8-4-14/h1-10,12,21,26,31-36,38H,11H2/t21-,26+,29-,30-/m1/s1 558.12 15984107 BXGC0028184 papuaforin C C27H38O4 CIMLTJLAJZUYBN-DAYBPDHMSA-N CCC(C(=O)[C@@]12C(=O)C3=C([C@](C1=O)(C)C[C@H](C2(C)C)CC=C(C)C)OC(C=C3)(C)C)C InChI=1S/C27H38O4/c1-10-17(4)20(28)27-21(29)19-13-14-24(5,6)31-22(19)26(9,23(27)30)15-18(25(27,7)8)12-11-16(2)3/h11,13-14,17-18H,10,12,15H2,1-9H3/t17?,18-,26+,27-/m1/s1 426.28 10993623 CHEMBL509789 BXGC0028185 n.a C30H46O5 LZRAEABBGSAANR-OLWGDLAQSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@@H]3[C@@]([C@@H]1[C@H](C2)C)(C)CC[C@H]1[C@]3(C)CC[C@H]([C@@]1(C)C(=O)O)O)C(=O)O InChI=1S/C30H46O5/c1-16(2)18-9-14-30(26(34)35)15-17(3)23-19(24(18)30)7-8-20-27(4)13-11-22(31)29(6,25(32)33)21(27)10-12-28(20,23)5/h17-24,31H,1,7-15H2,2-6H3,(H,32,33)(H,34,35)/t17-,18-,19-,20-,21-,22+,23+,24+,27+,28+,29-,30-/m0/s1 486.33 BXGC0028186 n.a C42H72O14 VJVAKCNCJNSFPD-YHHMHEGPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(CO)CC[C@@H](C4(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O14/c1-21(2)9-8-13-41(7,56-37-35(52)33(50)31(48)25(55-37)19-53-36-34(51)32(49)30(47)24(18-43)54-36)22-10-14-40(6)29(22)23(45)17-27-39(40,5)15-11-26-38(3,4)28(46)12-16-42(26,27)20-44/h9,22-37,43-52H,8,10-20H2,1-7H3/t22-,23+,24+,25+,26-,27-,2 800.49 BXGC0028187 Homofukinolide C25H34O6 SRBBDMVRDLLMJD-TUWXXBSTSA-N C/C=C(\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)/C(=C\C)/C)[C@@]1(C2)C(=C)COC1=O)C)C)/C InChI=1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8-,15-9-/t16-,18-,19+,20+,24+,25+/m0/s1 [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate 430.24 101297666 BXGC0028188 n.a C11H10O3 DOCWUDHOAPAYAN-LHLIQPBNSA-N O[C@H](C=C=CC#CC#C)CCC(=O)O InChI=1S/C11H10O3/c1-2-3-4-5-6-7-10(12)8-9-11(13)14/h1,5,7,10,12H,8-9H2,(H,13,14)/t6-,10-/m1/s1 190.06 BXGC0028189 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-5H-chromen-5-yl C16H13O7 BLBZAMLPGFAHFX-UHFFFAOYSA-N COc1cc(cc(c1O)O)C1=C(O)C=C2C(=CC(=C[C]2O)O)O1 InChI=1S/C16H13O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6,17-21H,1H3 317.07 131834464 BXGC0028190 nephelioside II C47H78O16 ZNXFYOPHFLYZEY-XXUZLFQDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H78O16/c1-42(2)14-16-47(22-50)17-15-45(6)23(24(47)18-42)8-9-29-44(5)12-11-30(43(3,4)28(44)10-13-46(29,45)7)61-41-38(63-40-36(57)34(55)32(53)26(19-48)59-40)37(33(54)27(20-49)60-41)62-39-35(56)31(52)25(51)21-58-39/h8,24-41,48-57H,9-22H2,1-7H3/t2 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy 898.53 21575016 CHEMBL510267 BXGC0028191 n.a C28H30O16 YIADNKPSPOPEJL-YTSBCNQGSA-N COc1cc(cc2c1OCO2)c1coc2c(c1=O)cc(c(c2)O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H30O16/c1-37-17-2-10(3-18-26(17)42-9-41-18)12-6-38-15-5-13(29)16(4-11(15)20(12)31)43-28-25(36)23(34)22(33)19(44-28)8-40-27-24(35)21(32)14(30)7-39-27/h2-6,14,19,21-25,27-30,32-36H,7-9H2,1H3/t14-,19-,21+,22-,23+,24-,25-,27+,28-/m1/s1 7-hydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 622.15 10908298 BXGC0028192 calliterpenone C20H32O3 MPDUJZZNNBJFAB-JHSPYMOQSA-N OC[C@@]1(O)C[C@@]23C[C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19-,20-/m0/s1 320.24 12016376 CHEMBL2374014 BXGC0028193 methyl (2Z)-2-(trihydroxy-trimethyl-pentaoxo-[?]ylidene)propanoate C40H44O14 ZVKZZRBORSKZLF-SOGHIHTMSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C1[C@]14OC(=O)C5=C1C[C@@H]1[C@]([C@@H]4C[C@]3(O)[C@@H]3[C@H]2C3)(C)[C@@H]2C[C@@H]2[C@@]1(O)COC(=O)/C(=C/COC(=O)CCC(=O)OC5)/C)C)/C InChI=1S/C40H44O14/c1-16-8-9-51-26(41)6-7-27(42)52-14-18-19-12-24-36(3,20-10-23(20)39(24,49)15-53-33(16)45)25-13-38(48)22-11-21(22)37(4)31(38)29(40(19,25)54-35(18)47)28(30(43)32(37)44)17(2)34(46)50-5/h8,20-25,32,44,48-49H,6-7,9-15H2,1-5H3/b16-8+,28-17-/t2 748.27 86279731 CHEMBL4078134 BXGC0028194 (-)-Dihydrocubebin C20H22O6 JKCVMTYNARDGET-HZPDHXFCSA-N OC[C@H]([C@H](Cc1ccc2c(c1)OCO2)CO)Cc1ccc2c(c1)OCO2 InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m1/s1 (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol 358.14 11428306 CHEMBL1641904 BXGC0028195 Agrimol F C34H40O12 CIVCQBPNDDPMAT-UHFFFAOYSA-N CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)C)OC)O InChI=1S/C34H40O12/c1-8-10-21(36)24-30(42)19(12-17-26(38)14(3)33(45-6)23(16(5)35)29(17)41)28(40)20(31(24)43)13-18-27(39)15(4)34(46-7)25(32(18)44)22(37)11-9-2/h38-44H,8-13H2,1-7H3 1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one 640.25 5316827 BXGC0028196 Paeonolide C20H28O12 IDZZECHGWAZTIB-NYBIBFQCSA-N COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1 1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone 460.16 442923 50310721 CHEMBL1080061 BXGC0028197 Lugrandoside C29H36O16 YKBRODKARMTLPL-NTBOYMNJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H36O16/c30-11-19-22(36)23(37)25(39)29(43-19)42-12-20-27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)24(38)26(40)28(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1 [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 10054909 BXGC0028198 LS-74332 C19H24O3 GIJBVGHAAVSQGB-RTBURBONSA-N O[C@@H](C[C@@H](CCc1ccccc1)O)CCc1ccc(cc1)O InChI=1S/C19H24O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,18-22H,8-9,12-14H2/t18-,19-/m1/s1 (3R,5R)-1-(4-hydroxyphenyl)-7-phenylheptane-3,5-diol 300.17 13888136 CHEMBL489757 BXGC0028199 n.a C28H22Cl2O4 PPARFJUOIKBTCZ-HSZRJFAPSA-N Cl[C@@H]1Cc2ccc(c(c2)O)c2cc(Cl)c(cc2CCc2cc(c3cc1ccc3O)c(O)cc2)O InChI=1S/C28H22Cl2O4/c29-23-10-16-2-6-19(27(33)11-16)20-14-24(30)28(34)13-17(20)4-1-15-3-7-25(31)21(9-15)22-12-18(23)5-8-26(22)32/h2-3,5-9,11-14,23,31-34H,1,4,10H2/t23-/m1/s1 492.09 BXGC0028200 rossicasin B C20H28O11 YCTDNVHNLSTJIK-PSARBORFSA-N O[C@H]1[C@H](OC/C=C/c2ccc(cc2)O)O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H28O11/c21-11-5-3-10(4-6-11)2-1-7-28-20-18(27)16(25)15(24)13(31-20)9-30-19-17(26)14(23)12(22)8-29-19/h1-6,12-27H,7-9H2/b2-1+/t12-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1 (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 444.16 11697972 BXGC0028201 planchol E C14H12O7 OLEZSRAOQOUXOE-HVEUFLKGSA-N O=C1C[C@H]2[C@](O1)(C)O[C@H]1[C@@H]2Oc2cc(O)cc(c2C1=O)O InChI=1S/C14H12O7/c1-14-6(4-9(17)20-14)12-13(21-14)11(18)10-7(16)2-5(15)3-8(10)19-12/h2-3,6,12-13,15-16H,4H2,1H3/t6-,12-,13-,14+/m1/s1 292.06 53350155 BXGC0028202 Bilobalid C15H18O8 MOLPUWBMSBJXER-DXPZGIEZSA-N O=C1O[C@@H]2[C@]3(C1)C(=O)O[C@H]1C3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13+,14+,15?/m0/s1 326.1 16219059 BXGC0028203 n.a C18H17NO4 JIFBCUOVFPCZEW-LLVKDONJSA-N COc1ccc2c(c1O)c1c3[C@@H](C2)NCCc3cc2c1OCO2 InChI=1S/C18H17NO4/c1-21-12-3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17(12)20/h2-3,7,11,19-20H,4-6,8H2,1H3/t11-/m1/s1 311.12 BXGC0028204 Cinobufotalin C26H34O7 KBKUJJFDSHBPPA-ZNCGZLKOSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1 458.23 259776 CHEMBL517341 BXGC0028205 Crocusatin D C10H16O3 GXQVJCFTHJAGRK-QMMMGPOBSA-N OCC1=C(C)C(=O)[C@H](CC1(C)C)O InChI=1S/C10H16O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h8,11-12H,4-5H2,1-3H3/t8-/m0/s1 (6S)-6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethylcyclohex-2-en-1-one 184.11 11063077 BXGC0028206 hexamethylene glycol C6H14O2 XXMIOPMDWAUFGU-UHFFFAOYSA-N OCCCCCCO InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2 hexane-1,6-diol 118.1 12374 DB02210 HEZ CHEMBL458616 BXGC0028207 24-Hydroxyglycyrrhetic acid C30H46O5 GSEPOEIKWTXTHS-PORDJBLXSA-N OCC1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1(C2C(=O)C=C2C1(C)CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)O)C)C)C InChI=1S/C30H46O5/c1-25-11-12-26(2,24(34)35)16-19(25)18-15-20(32)23-27(3)9-8-22(33)28(4,17-31)21(27)7-10-30(23,6)29(18,5)14-13-25/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21?,22-,23?,25+,26-,27-,28?,29?,30+/m0/s1 (2S,4aS,6bR,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 486.33 5318220 BXGC0028208 Pallidine C19H21NO4 FBCNBECEGOCMPI-LIRRHRJNSA-N COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3cc(OC)c(c1)O)C InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)8-13(19)14(20)6-11-7-15(21)17(23-2)9-12(11)19/h7-10,14,21H,4-6H2,1-3H3/t14-,19-/m0/s1 327.15 12313923 BXGC0028209 n.a C47H80O17 ZTQSADJAYQOCDD-BKVVYTJYSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H 916.54 BXGC0028210 2beta,3beta-Dihydroxy-5alpha-pregnan-16-one C21H34O3 RFTIRMPAYWBDKJ-GSTFJIRZSA-N CC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O InChI=1S/C21H34O3/c1-4-14-17(22)10-16-13-6-5-12-9-18(23)19(24)11-21(12,3)15(13)7-8-20(14,16)2/h12-16,18-19,23-24H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,18+,19-,20+,21-/m0/s1 (2S,3R,5S,8R,9S,10S,13S,14S,17R)-17-ethyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one 334.25 101712286 BXGC0028211 5-Feruloylquinic acid C17H20O9 RAGZUCNPTLULOL-LWOZFZEPSA-N COc1cc(/C=C/C(=O)O[C@H]2C[C@](O)(C[C@@H]([C@@H]2O)O)C(=O)O)ccc1O InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m0/s1 (1R,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 368.11 15901362 BXGC0028212 Triptofordin F2 C35H40O13 ZIWDLLSIYLUZFI-MAGTXEEZSA-N CC(=O)OCC12[C@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C3C(C2(OC3(C)C)[C@@](C[C@@H]([C@@H]1OC(=O)C)OC(=O)C)(C)O)O InChI=1S/C35H40O13/c1-19(36)43-18-34-28(45-21(3)38)24(44-20(2)37)17-33(6,42)35(34)27(39)25(32(4,5)48-35)26(46-30(40)22-13-9-7-10-14-22)29(34)47-31(41)23-15-11-8-12-16-23/h7-16,24-29,39,42H,17-18H2,1-6H3/t24-,25?,26?,27?,28-,29+,33-,34?,35?/m0/s1 668.25 5322132 BXGC0028213 3-hydroxylup-20(29)en-23,28-dioic acid C30H46O5 NSLGONDVJPFEEN-JOPFMIIHSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)C(=O)O)O)C(=O)O InChI=1S/C30H46O5/c1-17(2)18-9-14-30(25(34)35)16-15-27(4)19(23(18)30)7-8-20-26(3)12-11-22(31)29(6,24(32)33)21(26)10-13-28(20,27)5/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19+,20+,21+,22+,23+,26+,27+,28+,29-,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid 486.33 14466871 CHEMBL1271534 BXGC0028214 methyl indoline-6-carboxylate C10H11NO2 IVFIWGSRKYSLLR-UHFFFAOYSA-N COC(=O)c1ccc2c(c1)NCC2 InChI=1S/C10H11NO2/c1-13-10(12)8-3-2-7-4-5-11-9(7)6-8/h2-3,6,11H,4-5H2,1H3 methyl 2,3-dihydro-1H-indole-6-carboxylate 177.08 16244446 BXGC0028215 Kuromatsuen C15H24 PDSNLYSELAIEBU-VSUHMYSYSA-N C=C1[C@H]2CC[C@@H]3[C@@]1(C)CCCC(C23)(C)C InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12+,13?,15+/m1/s1 204.19 17751022 BXGC0028216 n.a C15H22O10 GLWQPCVQIMBHJQ-RKRIMTJGSA-N OCC1=CO[C@H]([C@@H]2[C@H]1[C@H](O)[C@H]1[C@@H]2O1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H22O10/c16-1-4-3-22-14(7-6(4)9(19)13-12(7)24-13)25-15-11(21)10(20)8(18)5(2-17)23-15/h3,5-21H,1-2H2/t5-,6+,7-,8-,9+,10+,11-,12-,13+,14+,15+/m1/s1 362.12 BXGC0028217 Picrasin F C22H30O8 PTNGNIZYEVURDF-FCESQLEQSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)(C)O InChI=1S/C22H30O8/c1-10-6-12(27-5)17(24)19(2)11(10)7-13-20(3)16(19)15-18(29-9-28-15)21(4,25)22(20,26)8-14(23)30-13/h6,10-11,13,15-16,18,25-26H,7-9H2,1-5H3/t10-,11+,13-,15+,16-,18-,19+,20-,21-,22+/m1/s1 422.19 46173861 BXGC0028218 Yadanzioside O C37H50O18 INEPMPYUXFBNMS-HRXLEDENSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(OC(=O)C)(C)C)\CC)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H50O18/c1-8-16(34(4,5)55-15(3)39)9-21(40)54-27-29-36-13-50-37(29,33(48)49-7)30(46)26(45)28(36)35(6)11-18(22(41)14(2)17(35)10-20(36)53-31(27)47)51-32-25(44)24(43)23(42)19(12-38)52-32/h9,11,14,17,19-20,23-30,32,38,42-46H,8,10,12-13H2,1-7H3/b16-9 782.3 10417797 BXGC0028219 echinoynethiophene A C13H10O2S WFTNGUFZSYFSLQ-UHFFFAOYSA-N CC#Cc1ccc(s1)C#CC#CC(CO)O InChI=1S/C13H10O2S/c1-2-5-12-8-9-13(16-12)7-4-3-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3 6-(5-prop-1-ynylthiophen-2-yl)hexa-3,5-diyne-1,2-diol 230.04 10263246 BXGC0028220 Paniculidine A C15H20O4 TVGBYMMWMJGHSY-GZCFXPHUSA-N CC(=CCCC1=C2[C@@H](OC1=O)C[C@@]1([C@H]([C@H]2O)O1)C)C InChI=1S/C15H20O4/c1-8(2)5-4-6-9-11-10(18-14(9)17)7-15(3)13(19-15)12(11)16/h5,10,12-13,16H,4,6-7H2,1-3H3/t10-,12-,13-,15+/m0/s1 (1aR,2aS,6S,6aS)-6-hydroxy-1a-methyl-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one 264.14 11821485 BXGC0028221 n.a C29H42O GATMSTNVKBBVAI-DVXWSMRCSA-N C/C=C(/C(C)C)\CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C InChI=1S/C29H42O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,18-20,25,27H,8-9,12-17H2,1-6H3/b21-7+/t20-,25-,27+,28+,29-/m1/s1 406.32 BXGC0028222 muricin G C35H62O7 CYINDKRPEUGVGU-PMSOOGMSSA-N CCCCCCCC/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h10-11,25,27,29-34,36-39H,3-9,12-24,26H2,1-2H3/b11-10-/t27-,29?,30+,31-,32+,33-,34-/m0/s1 (2S)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2S,5S)-5-[(Z,1S)-1-hydroxytridec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 594.45 11082541 CHEMBL501930 BXGC0028223 Lophanthoidin E C22H30O7 NHVNNHGOOVAQDU-BGPWKCDQSA-N CC(=O)OCC(C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC([C@@H]1[C@@H]([C@H]2O)O)(C)C)C InChI=1S/C22H30O7/c1-10(9-29-11(2)23)12-15(24)13-14(18(27)16(12)25)22(5)8-6-7-21(3,4)20(22)19(28)17(13)26/h10,17,19-20,24,26,28H,6-9H2,1-5H3/t10?,17-,19+,20-,22+/m0/s1 2-[(4bS,8aS,9S,10S)-1,9,10-trihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate 406.2 14193978 BXGC0028224 Nymphaeol A C25H28O6 XCYSQFHYFNWYFP-CEMXSPGASA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)/CCC=C(C)C InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 424.19 639465 50380205 CHEMBL223256 BXGC0028225 n.a C34H46O19 MWLKXILGJPSPKZ-VXHNMNAMSA-N OC[C@H]1O[C@H](O[C@H]2OC=C([C@@H]([C@@H]2C=C)C/C=C(\[C@@H]2[C@@H](C=C)[C@H](OC=C2C(=O)OC)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)/C=O)C(=O)OC)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7-/t15-,16+ 758.26 BXGC0028226 n.a C48H82O18 PWAOOJDMFUQOKB-SNTPLEIBSA-N OC[C@@H]1O[C@H](O[C@@H]2C[C@@]3(C)[C@H]([C@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@@H]([C@@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20 946.55 BXGC0028227 saccharose C12H22O11 CZMRCDWAGMRECN-MPZPMKCMSA-N OC[C@H]1O[C@@](C([C@H]1O)O)(CO)O[C@H]1OC(CO)[C@H]([C@@H](C1O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4?,5-,6-,7+,8+,9?,10?,11-,12+/m1/s1 (2R,4S,5S)-2-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 342.12 46782954 BXGC0028228 Boswellic acid C30H48O3 NBGQZFQREPIKMG-AAANUSPWSA-N C[C@@H]1CC[C@]2(C([C@H]1C)C1=CCC3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22?,23-,24?,26-,27-,28-,29-,30-/m1/s1 (3R,4R,6aR,6bS,8aR,11R,12S,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid 456.36 6918112 BXGC0028229 14beta,15beta-Epoxy-19-norbufa-20,22-dienolide-3beta,5beta,10beta,16beta-tetraol C23H30O7 YZSMQRNPAVFZGJ-KDZSNZLNSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)O InChI=1S/C23H30O7/c1-20-7-5-14-15(6-8-21(27)10-13(24)4-9-22(14,21)28)23(20)19(30-23)18(26)17(20)12-2-3-16(25)29-11-12/h2-3,11,13-15,17-19,24,26-28H,4-10H2,1H3/t13-,14-,15+,17-,18+,19+,20+,21-,22-,23+/m0/s1 418.2 46939053 BXGC0028230 n.a C13H20O DUPDJVDPPBFBPL-WCQYABFASA-N C[C@H]1CC[C@@]2(O1)C(=C)C=CCC2(C)C InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3/t11-,13+/m0/s1 (2S,5S)-2,6,6-trimethyl-10-methylidene-1-oxaspiro[4.5]dec-8-ene 192.15 15624541 BXGC0028231 n.a C15H10N2O3 MKOHWARXSAUSPK-UHFFFAOYSA-N COc1c2[nH]ccc3c2n(c(=O)c1=O)c1c3cccc1 InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,16H,1H3 266.07 BXGC0028232 2,4-dihydroxy-6-(4-hydroxy-2-oxopentyl)-3-methylbenzaldehyde C13H16O5 XLOIAYVHYLKCIY-SSDOTTSWSA-N O=Cc1c(CC(=O)C[C@H](O)C)cc(c(c1O)C)O InChI=1S/C13H16O5/c1-7(15)3-10(16)4-9-5-12(17)8(2)13(18)11(9)6-14/h5-7,15,17-18H,3-4H2,1-2H3/t7-/m1/s1 2,4-dihydroxy-6-[(4R)-4-hydroxy-2-oxopentyl]-3-methylbenzaldehyde 252.1 57384019 CHEMBL2024578 BXGC0028233 Episyringaresinol C22H26O8 KOWMJRJXZMEZLD-GKHNXXNSSA-N COc1cc(cc(c1O)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22+/m0/s1 4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol 418.16 12309694 CHEMBL4088700 BXGC0028234 n.a C20H30O3 ACQYLNJYSCYZAF-FQMCYKEASA-N O=C/C/1=C/C[C@](C)(CC[C@H](C(=C)C)O)/C=C/C[C@@]2([C@H](CC1)O2)C InChI=1S/C20H30O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,14,17-18,22H,1,6-7,9,11-13H2,2-4H3/b10-5+,16-8+/t17-,18+,19-,20-/m1/s1 318.22 BXGC0028235 Allomatatabiol C10H16O2 ARNWFAZETRLOCG-UHFFFAOYSA-N CC1COCC2=C(C(CC12)O)C InChI=1S/C10H16O2/c1-6-4-12-5-9-7(2)10(11)3-8(6)9/h6,8,10-11H,3-5H2,1-2H3 4,7-dimethyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol 168.12 5317459 BXGC0028236 n.a C20H17NO4 QISXPYZVZJBNDM-UHFFFAOYSA-N COc1c(OC)ccc2c1Cn1ccc3c(c1=C2)cc1c(c3)OCO1 InChI=1S/C20H17NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-9H,10-11H2,1-2H3 335.12 BXGC0028237 n.a C34H40N4O4 NAMLDTWANUOXLT-PLYASPIUSA-N CC(C[C@@H](C(=N[C@H]1C(=N[C@H](Cc2ccccc2)C(=N/C=C\c2ccc(O[C@@H]1c1ccccc1)cc2)O)O)O)N(C)C)C InChI=1S/C34H40N4O4/c1-23(2)21-29(38(3)4)33(40)37-30-31(26-13-9-6-10-14-26)42-27-17-15-24(16-18-27)19-20-35-32(39)28(36-34(30)41)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19-/t28-,29+,30-,31-/m1/s1 568.3 BXGC0028238 Isopatriscabrol C10H16O4 RPOWAISXPHIEJS-QOSZEMKLSA-N O=C1OC[C@H]2[C@@H]([C@@H]1C)C[C@@H]([C@@]2(C)O)O InChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6+,7-,8-,10-/m0/s1 (4S,4aS,6S,7S,7aR)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one 200.1 11019883 CHEMBL2152451 BXGC0028239 Mallotus A C20H18O5 FABXIJPMRMBJEW-CMDGGOBGSA-N O=C(c1c(O)c(O)c2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1 InChI=1S/C20H18O5/c1-20(2)11-10-13-16(22)15(17(23)18(24)19(13)25-20)14(21)9-8-12-6-4-3-5-7-12/h3-11,22-24H,1-2H3/b9-8+ (E)-3-phenyl-1-(5,7,8-trihydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one 338.12 14188384 BXGC0028240 hexacosan-10-ol C26H54O SQPREXYCBSQGDO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(CCCCCCCCC)O InChI=1S/C26H54O/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-25-26(27)24-22-20-18-10-8-6-4-2/h26-27H,3-25H2,1-2H3 hexacosan-10-ol 382.42 44135582 BXGC0028241 n.a C20H26N2O ZYZIAUTYRXFEJC-VSLCCPORSA-N OC1=Nc2c([C@@]31C[C@@H]1[C@@H]4[C@@]3(C)CC[C@@H](C4)C(N1)(C)C)cccc2 InChI=1S/C20H26N2O/c1-18(2)12-8-9-19(3)14(10-12)16(22-18)11-20(19)13-6-4-5-7-15(13)21-17(20)23/h4-7,12,14,16,22H,8-11H2,1-3H3,(H,21,23)/t12-,14+,16+,19+,20+/m0/s1 310.2 10957881 BXGC0028242 longiborneol C15H26O MNNFKQAYXGEKFA-MJBFILCRSA-N O[C@H]1C2C3C(C1(C)CC3)(C)CCCC2(C)C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-6-9-15(14,4)12(16)11(10)13/h10-12,16H,5-9H2,1-4H3/t10?,11?,12-,14?,15?/m0/s1 222.2 6432447 BXGC0028243 n.a C32H48O5 VTWDFCFLADSFES-ARNMTXKSSA-N CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]4([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@@H](OC1=O)C)C)C[C@@H]4C)O InChI=1S/C32H48O5/c1-7-20(33)15-26(34)37-25-16-24-29(4)12-8-13-32(17-18(32)2)23(29)11-14-30(24,5)22-10-9-21-19(3)36-28(35)27(21)31(22,25)6/h18-20,22-25,33H,7-17H2,1-6H3/t18-,19-,20-,22-,23+,24+,25-,29-,30-,31+,32-/m0/s1 512.35 BXGC0028244 Furandiol C15H22O3 CJMRDWKLOVHYSM-HTUGSXCWSA-N O[C@H]1[C@@H]2CC(C[C@@H]2[C@@](Cc2c1coc2)(C)O)(C)C InChI=1S/C15H22O3/c1-14(2)5-10-12(6-14)15(3,17)4-9-7-18-8-11(9)13(10)16/h7-8,10,12-13,16-17H,4-6H2,1-3H3/t10-,12+,13+,15+/m1/s1 (5S,5aS,8aR,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol 250.16 181229 CHEMBL1223950 BXGC0028245 caryocaroside III-1 C42H68O15 NJMLUNVBNUKPNX-FBMFNCNSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)32(28(48)24(18-44)55-35)56-34-30(50)29(49)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+, (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10 812.46 44593480 CHEMBL502709 BXGC0028246 bruceolline E C13H11NO2 ARBFRFGYYIWHSN-UHFFFAOYSA-N O=C1C(=O)c2c(C1(C)C)[nH]c1c2cccc1 InChI=1S/C13H11NO2/c1-13(2)11-9(10(15)12(13)16)7-5-3-4-6-8(7)14-11/h3-6,14H,1-2H3 213.08 56945466 CHEMBL1922996 BXGC0028247 magnosalicin C24H32O7 XCWBENSTFQIQNV-NHCASCSRSA-N COc1cc(OC)c(cc1[C@H]1O[C@H]([C@H]([C@@H]1C)c1cc(OC)c(cc1OC)OC)C)OC InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23-,24-/m0/s1 (2S,3R,4S,5S)-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)oxolane 432.21 442895 BXGC0028248 Guatterine C19H19NO4 IMMQQBXZSPYGID-HOTGVXAUSA-N COc1c2OCOc2c2c3c1CCN([C@@H]3[C@H](c1c2cccc1)O)C InChI=1S/C19H19NO4/c1-20-8-7-12-13-14(18-19(17(12)22-2)24-9-23-18)10-5-3-4-6-11(10)16(21)15(13)20/h3-6,15-16,21H,7-9H2,1-2H3/t15-,16-/m0/s1 325.13 10358947 CHEMBL464733 BXGC0028249 N-methylcytisine C12H16N2O CULUKMPMGVXCEI-VHSXEESVSA-N CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1 InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1 204.13 670971 CHEMBL1085045 BXGC0028250 n.a C51H86O17 XCYYAAAJROIVTP-IUIVTKLLSA-N CCCCO[C@@H]1O[C@@H](C[C@]1(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)C=C(C)C InChI=1S/C51H86O17/c1-10-11-20-61-46-51(60,22-27(64-46)21-25(2)3)29-14-18-49(8)28(29)12-13-33-48(7)17-16-34(47(5,6)32(48)15-19-50(33,49)9)66-45-42(68-44-40(59)38(57)35(54)26(4)63-44)41(37(56)31(23-52)65-45)67-43-39(58)36(55)30(53)24-62-43/h21,26-46,52-60H 970.59 BXGC0028251 phi-Taraxasteryl acetate C32H52O2 RIDJSNUZLSTKKB-DWTGHIQGSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)[C@H](C)C=C1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h12,15,20-21,23-27H,10-11,13-14,16-19H2,1-9H3/t20-,21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1 [(3S,4aR,6aR,6aR,6bR,8aS,11R,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate 468.4 101553159 BXGC0028252 2-(3,4-Dihydroxyphenyl)-5,6,7-Trihydroxy-3-Methoxychromen-4-One C16H12O8 QZAXKZRZMAXPSF-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)O)O)c1ccc(c(c1)O)O InChI=1S/C16H12O8/c1-23-16-14(22)11-10(5-9(19)12(20)13(11)21)24-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxychromen-4-one 332.05 5320475 50412299 CHEMBL478439 BXGC0028253 n.a C30H50O3 UFJPCTSKTPSJTK-RODFDTAPSA-N OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)(CCC=C(C)C)O InChI=1S/C30H50O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-24,31,33H,8,10-19H2,1-7H3/t21-,22+,23-,24-,27+,28-,29-,30-/m1/s1 458.38 BXGC0028254 benzoic acid C9H8ClNO4 UDXGKLGUAJLLCJ-UHFFFAOYSA-N OC(=O)CNc1cc(Cl)ccc1C(=O)O InChI=1S/C9H8ClNO4/c10-5-1-2-6(9(14)15)7(3-5)11-4-8(12)13/h1-3,11H,4H2,(H,12,13)(H,14,15) 2-(carboxymethylamino)-4-chlorobenzoic acid 229.01 11107141 BXGC0028255 n.a C48H82O17 OYQJMHPQZBESFW-ATLYUUGRSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@]3([C@@H](C2(C)C)CC[C@]2([C@@H]3CC[C@H]3[C@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/h11,23-43,49-59H,10,12-21H2, 930.56 BXGC0028256 n.a C30H20O8 BYPYDHLERFKKKV-DHIUTWEWSA-N Cc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C30H20O8/c1-12-8-16-22(14-4-2-6-18(31)24(14)28(35)26(16)20(33)9-12)23-15-5-3-7-19(32)25(15)29(36)27-17(23)10-13(30(37)38)11-21(27)34/h2-11,22-23,31-34H,1H3,(H,37,38)/t22-,23-/m1/s1 508.12 BXGC0028257 Burttinone C26H30O6 BOBWTYODGOYWRC-UVIRAJKCSA-N COc1c(CC=C(C)C)cc(cc1/C=C/C(O)(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C26H30O6/c1-15(2)6-7-16-10-18(11-17(25(16)31-5)8-9-26(3,4)30)22-14-21(29)24-20(28)12-19(27)13-23(24)32-22/h6,8-13,22,27-28,30H,7,14H2,1-5H3/b9-8+/t22-/m0/s1 (2S)-5,7-dihydroxy-2-[3-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 438.2 42607959 50274992 CHEMBL515837 BXGC0028258 Volkenin C12H17NO7 JRCWYCAEAZEYNW-WTMYBKBASA-N OC[C@H]1O[C@@H](O[C@@]2(C#N)C=C[C@@H](C2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2/t6-,7+,8+,9-,10+,11-,12-/m0/s1 (1R,4R)-4-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile 287.1 181811 BXGC0028259 Styracit C6H12O5 MPCAJMNYNOGXPB-ARQDHWQXSA-N OC[C@H]1OC[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5+,6-/m1/s1 (2R,3S,4S,5R)-2-(hydroxymethyl)oxane-3,4,5-triol 164.07 12905135 BXGC0028260 Heptadecenoic acid C17H32O2 GEHPRJRWZDWFBJ-FOCLMDBBSA-N CCCCCCCCCCCCCC/C=C/C(=O)O InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)/b16-15+ (E)-heptadec-2-enoic acid 268.24 5282747 BXGC0028261 3-o-hexadecyl-sn-glycerol C19H40O3 OOWQBDFWEXAXPB-LJQANCHMSA-N CCCCCCCCCCCCCCCCOC[C@@H](CO)O InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m1/s1 (2R)-3-hexadecoxypropane-1,2-diol 316.3 11758911 BXGC0028262 N-methylephedrine C11H17NO FMCGSUUBYTWNDP-ONGXEEELSA-N O[C@@H]([C@@H](N(C)C)C)c1ccccc1 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1 (1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol 179.13 64782 DB11278 CHEMBL445001 BXGC0028263 (-)-N-Methylephedrine C11H17NO FMCGSUUBYTWNDP-ONGXEEELSA-O O[C@@H]([C@@H]([NH+](C)C)C)c1ccccc1 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11-/m0/s1 [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium 180.14 6918907 BXGC0028264 acteoside C29H36O15 FBSKJMQYURKNSU-ATNHWWIESA-N OC[C@@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H](C1OC(=O)/C=C/c1ccc(c(c1)O)O)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20-,22-,23+,24+,25+,26?,27+,28+,29?/m0/s1 [(2S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 90474101 BXGC0028265 n.a C17H26O2 WDZQEROINMBCOK-GVDBMIGSSA-N CCCCCCC[C@H]1O[C@@H]1CC#CC#C[C@H](CC)O InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15-,16+,17+/m0/s1 262.19 BXGC0028266 estriol C18H24O3 PROQIPRRNZUXQM-KXGAMWBWSA-N Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CC(C2O)O)C InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16?,17?,18-/m0/s1 (13S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol 288.17 16757678 BXGC0028267 n.a C20H26O5 UYSLZZGPQSCREY-OZZRQTCFSA-N O=C1OCC(=C1)CC[C@@]1(C)[C@H](C)[C@H](O)C[C@]23[C@@H]1CCC=C3C(=O)OC2 InChI=1S/C20H26O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,8,12,15-16,21H,3,5-7,9-11H2,1-2H3/t12-,15-,16-,19+,20+/m1/s1 346.18 BXGC0028268 Isolaxifolin C25H24O5 WPIGCIDOOFISOE-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(cc2=O)c1ccc(cc1)O)O)C InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-13,26,28H,10H2,1-4H3 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 404.16 15677602 CHEMBL2227763 BXGC0028269 verticine C27H43NO3 IQDIERHFZVCNRZ-DVFBZCKRSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2C1(C)O)C InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27?/m0/s1 429.32 102063129 BXGC0028270 n.a C16H28O10 NCTFEZKGEUHTLJ-UQSUZELCSA-N CC(=C)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H28O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h8-22H,1,3-6H2,2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1 (2R,3R,4S,5S,6R)-2-(3-methylbut-3-enoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 380.17 53494099 BXGC0028271 (2R,3R,4E)-2-(4-Hydroxyphenyl)-4-[(4-Hydroxyphenyl)Methylidene]-5-Oxooxolane-3-Carboxylic Acid C18H14O6 VCGDDWQSRJLRHG-MMJTVPDGSA-N Oc1ccc(cc1)/C=C\1/C(=O)O[C@H]([C@@H]1C(=O)O)c1ccc(cc1)O InChI=1S/C18H14O6/c19-12-5-1-10(2-6-12)9-14-15(17(21)22)16(24-18(14)23)11-3-7-13(20)8-4-11/h1-9,15-16,19-20H,(H,21,22)/b14-9+/t15-,16+/m1/s1 (2R,3R,4E)-2-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid 326.08 11381796 CHEMBL458256 BXGC0028272 Eudeshonokiol B C33H44O3 NGAOCYWZXSGXOS-GMWCSNPESA-N C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C33H44O3/c1-7-10-23-12-15-29(27(20-23)24-13-14-28(34)25(21-24)11-8-2)36-33(6)18-9-17-32(5)19-16-26(22-30(32)33)31(3,4)35/h7-8,12-15,20-21,26,30,34-35H,1-2,9-11,16-19,22H2,3-6H3/t26-,30-,32-,33-/m1/s1 4-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-2-prop-2-enylphenol 488.33 21726646 BXGC0028273 Makisterone A C28H46O7 IJRBORPEVKCEQD-JMQWOFAPSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@H](C(O)(C)C)C)O)(O)C)C InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 494.32 12312690 50226672 CHEMBL255034 BXGC0028274 Amiteol C15H26O DPQYOKVMVCQHMY-LXTVHRRPSA-N CC(=C)[C@@H]1CC[C@@]2([C@H](C1)[C@](C)(O)CCC2)C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,14-,15-/m1/s1 (1R,4aR,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 222.2 15560338 BXGC0028275 Leptinine II C45H73NO16 JLFJEGBBEGUZBB-XCSYOWQYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](C[C@@H]3O)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO16/c1-18-12-27(49)31-19(2)30-26(46(31)15-18)14-25-23-7-6-21-13-22(8-10-44(21,4)24(23)9-11-45(25,30)5)58-43-40(62-41-37(55)35(53)32(50)20(3)57-41)39(34(52)29(17-48)60-43)61-42-38(56)36(54)33(51)28(16-47)59-42/h6,18-20,22-43,47-56H,7-17H2,1 883.49 101699425 BXGC0028276 n.a C8H15NO CYHOMWAPJJPNMW-JIGDXULJSA-N O[C@@H]1C[C@@H]2CC[C@H](C1)N2C InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+ 141.12 BXGC0028277 Eckol C18H12O9 PCZZRBGISTUIOA-UHFFFAOYSA-N Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O)cc(cc1O2)O)O InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H 4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol 372.05 145937 50259982 CHEMBL471187 BXGC0028278 Rutaecarpine C18H13N3O ACVGWSKVRYFWRP-UHFFFAOYSA-N O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2 InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 287.11 65752 50131046 CHEMBL85139 BXGC0028279 prehispanolone C20H30O3 MFAYXOLUJJXHCN-YEJLTRTHSA-N O=C1CC2C(C)(C)CCC[C@@]2([C@]2([C@@H]1C)CC[C@@]1(O2)C=COC1)C InChI=1S/C20H30O3/c1-14-15(21)12-16-17(2,3)6-5-7-18(16,4)20(14)9-8-19(23-20)10-11-22-13-19/h10-11,14,16H,5-9,12-13H2,1-4H3/t14-,16?,18+,19-,20-/m1/s1 318.22 6711881 CHEMBL1982919 BXGC0028280 n.a C22H30O4 GZLIPAFSJXROEC-UGKGYDQZSA-N CC(=CCC[C@@]([C@H]1Oc2c(C1)cc(cc2CC=C(C)C)C(=O)O)(O)C)C InChI=1S/C22H30O4/c1-14(2)7-6-10-22(5,25)19-13-17-12-18(21(23)24)11-16(20(17)26-19)9-8-15(3)4/h7-8,11-12,19,25H,6,9-10,13H2,1-5H3,(H,23,24)/t19-,22-/m0/s1 (2S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid 358.21 26183465 BXGC0028281 Garcinol C38H50O6 DTTONLKLWRTCAB-LHLSIRLOSA-N CC(=CC[C@@]12C(=O)/C(=C(\c3ccc(c(c3)O)O)/O)/C(=O)[C@](C1=O)(CC(C(=C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31+/t27?,28-,37-,38+/m0/s1 (1R,3E,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione 602.36 10031531 BXGC0028282 isochaihulactone C22H22O7 CJLVKDPRUXBTJQ-PLWLOYALSA-N COc1cc(/C=C\2/C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7+/t15-/m0/s1 (3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one 398.14 11165431 BXGC0028283 N-Methylplatydesmin C16H20NO3 HXSFUGOHWOKESA-CYBMUJFWSA-N COc1c2ccccc2n(c2=[O+][C@H](Cc12)C(O)(C)C)C InChI=1S/C16H20NO3/c1-16(2,18)13-9-11-14(19-4)10-7-5-6-8-12(10)17(3)15(11)20-13/h5-8,13,18H,9H2,1-4H3/q+1/t13-/m1/s1 2-[(2R)-4-methoxy-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-9-ium-2-yl]propan-2-ol 274.14 11281047 BXGC0028284 23-Hydroxygermanicone C30H48O2 BMSGEXIJEMREGC-WWNDGBGSSA-N OC[C@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(CC1)(C)C)C)C)C InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h18,20,22-23,31H,8-17,19H2,1-7H3/t20-,22-,23-,26-,27+,28+,29-,30-/m1/s1 (4R,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one 440.37 101665855 BXGC0028285 Piloside B C28H36O17 RIIDEYHXBGMTRL-BJWPXCCUSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(OC)cc(c(c2OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O17/c1-39-14-7-12(31)24(45-28-23(37)21(35)19(33)16(9-30)44-28)25(40-2)17(14)26(38)41-10-11-5-3-4-6-13(11)42-27-22(36)20(34)18(32)15(8-29)43-27/h3-7,15-16,18-23,27-37H,8-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,27-,28+/m1/s1 [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxy-2,6-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 644.2 10746751 BXGC0028286 Vogeloside C17H24O10 RAYZRCGMIDUTKS-CMVXZMDTSA-N C=CC1C(OC=C2C1CC(OC)OC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7?,8?,10-,11?,12-,13+,14-,16?,17+/m1/s1 5-ethenyl-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one 388.14 101939796 BXGC0028287 Stigmasta-4,22-dien-3beta-ol C29H48O QZEVHCZWWYKVHL-PHZDYDNGSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,23-27,30H,7,10-17H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 20831089 BXGC0028288 n.a C24H26O5 QTDMGAWIBXJNRR-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CC=C(C)C)O)C)C InChI=1S/C24H26O5/c1-12(2)6-8-15-17(25)11-19-21(23(15)27)24(28)20-16(9-7-13(3)4)22(26)14(5)10-18(20)29-19/h6-7,10-11,25-27H,8-9H2,1-5H3 394.18 BXGC0028289 miyabenol C C42H32O9 RKFYYCKIHVEWHX-YOBICRQBSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(/C=C/c1ccc(cc1)O)cc(c2)O InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+/t38-,40+,41+,42-/m1/s1 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 680.2 6475924 BXGC0028290 Citronellylacetate C12H22O2 SEKHAGCBKYMSBO-UHFFFAOYSA-M CC(CCC=C(C)C)CCCC(=O)[O-] InChI=1S/C12H22O2/c1-10(2)6-4-7-11(3)8-5-9-12(13)14/h6,11H,4-5,7-9H2,1-3H3,(H,13,14)/p-1 5,9-dimethyldec-8-enoate 197.15 21612892 BXGC0028291 Pitucamycin C20H18N4O7 NURWOUVTSOIROK-QXAKKESOSA-N OCc1ccc2c(c1)nc1c(o2)cc(=O)c(c1)N[C@@H]1[C@@H](O)[C@H](O)C(=C(C1=O)C(=N)O)N InChI=1S/C20H18N4O7/c21-15-14(20(22)30)17(27)16(19(29)18(15)28)24-8-4-10-13(5-11(8)26)31-12-2-1-7(6-25)3-9(12)23-10/h1-5,16,18-19,24-25,28-29H,6,21H2,(H2,22,30)/t16-,18+,19+/m0/s1 (3R,4R,5R)-2-amino-3,4-dihydroxy-5-[[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino]-6-oxocyclohexene-1-carboxamide 426.12 CHEMBL1224596 BXGC0028292 n.a C17H21ClO2 DNMKGIIERXLHEW-QGZVFWFLSA-N CC(=CCC[C@]1(C)C=Cc2c(O1)c(Cl)c(cc2O)C)C InChI=1S/C17H21ClO2/c1-11(2)6-5-8-17(4)9-7-13-14(19)10-12(3)15(18)16(13)20-17/h6-7,9-10,19H,5,8H2,1-4H3/t17-/m1/s1 292.12 BXGC0028293 5-[5-Hydroxy-7-[(E)-3-methyl-1-butenyl]benzofuran-2-yl]resorcinol C19H18O4 ZKOVLDBHCOYIEA-ONEGZZNKSA-N CC(/C=C/c1cc(O)cc2c1oc(c2)c1cc(O)cc(c1)O)C InChI=1S/C19H18O4/c1-11(2)3-4-12-5-15(20)8-14-9-18(23-19(12)14)13-6-16(21)10-17(22)7-13/h3-11,20-22H,1-2H3/b4-3+ 5-[5-hydroxy-7-[(E)-3-methylbut-1-enyl]-1-benzofuran-2-yl]benzene-1,3-diol 310.12 11130690 BXGC0028294 n.a C28H34O5 PAAIVDWVROTCOU-SREVYHEPSA-N CCCCC/C=C\CCCCCCOc1c(oc2c(c1=O)c(O)ccc2)c1ccccc1O InChI=1S/C28H34O5/c1-2-3-4-5-6-7-8-9-10-11-14-20-32-28-26(31)25-23(30)18-15-19-24(25)33-27(28)21-16-12-13-17-22(21)29/h6-7,12-13,15-19,29-30H,2-5,8-11,14,20H2,1H3/b7-6- 450.24 BXGC0028295 Aconitine C34H47NO11 XFSBVAOIAHNAPC-HLBYDYOGSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26-,27+,28-,29+,3 645.31 24014401 BXGC0028296 Taraxastane-3beta,20alpha-diol C30H52O2 FDNWHCZIHBJRLP-CDSGKDOQSA-N C[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CC[C@@]1(C)O)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O InChI=1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,26-,27-,28+,29+,30+/m0/s1 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,10-diol 444.4 10478653 BXGC0028297 5-(2-Methylpropanoyl)-phloroglucinol-glucopyranoside C16H22O9 QOMOPCDUWZTNOZ-LMXXTMHSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O9/c1-6(2)12(20)11-8(18)3-7(4-9(11)19)24-16-15(23)14(22)13(21)10(5-17)25-16/h3-4,6,10,13-19,21-23H,5H2,1-2H3/t10-,13-,14+,15-,16-/m1/s1 1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one 358.13 11610142 50269667 CHEMBL463351 BXGC0028298 4-hydroxy-5-methylcoumarin C10H8O3 SGMVRLBDQDWGRZ-UHFFFAOYSA-N O=c1cc(O)c2c(o1)cccc2C InChI=1S/C10H8O3/c1-6-3-2-4-8-10(6)7(11)5-9(12)13-8/h2-5,11H,1H3 4-hydroxy-5-methylchromen-2-one 176.05 54688203 BXGC0028299 Ciwujianoside D1 C55H88O22 WOXXEPMRJZSMBS-ZUTGWDQJSA-N COC(=O)C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC(=O)C34CC[C@@]5(C(=CCC6C5(C)CCC5C6(C)CCC(C5(C)C)O[C@@H]5O[C@H]([C@@H]([C@H]5O)O)CO)C4CC(CC3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H](C1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C55H88O22/c1-24-34(58)37(61)41(65)46(71-24)76-44-27(20-33(57)69-9)72-45(43(67)39(44)63)70-23-29-36(60)38(62)42(66)48(74-29)77-49(68)55-18-16-50(2,3)21-26(55)25-10-11-31-52(6)14-13-32(75-47-40(64)35(59)28(22-56)73-47)51(4,5)30(52)12-15-54(31,8)53( [(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,6S)-3,4-dihydroxy-6-(2-methoxy-2-oxoethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (6aS)-10-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,2 1100.58 11968365 BXGC0028300 n.a C28H39ClO10 ZMYVYDWXOMECLO-GMTONMIZSA-N CCCC(=O)O[C@H]1C[C@@H](O)[C@@H]([C@H]2[C@@]1(C)[C@@H](/C=C/C(=C)[C@@H]([C@H]1[C@@]([C@@H]2OC(=O)C)(O)[C@@H](C)C(=O)O1)Cl)OC(=O)C)C InChI=1S/C28H39ClO10/c1-8-9-21(33)38-20-12-18(32)14(3)22-24(37-17(6)31)28(35)15(4)26(34)39-25(28)23(29)13(2)10-11-19(27(20,22)7)36-16(5)30/h10-11,14-15,18-20,22-25,32,35H,2,8-9,12H2,1,3-7H3/b11-10+/t14-,15-,18+,19+,20-,22+,23-,24+,25-,27-,28+/m0/s1 570.22 BXGC0028301 Chikusetsusaponin-Iva Methyl Ester C43H68O14 XPORLJWHBRUXGD-HWIUFREPSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)OC)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H68O14/c1-38(2)15-17-43(37(52)57-35-31(49)28(46)27(45)23(20-44)54-35)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-32(50)29(47)30(48)33(56-36)34(51)53-8/h9,22-33,35-36,44-50H,10-20H2,1-8H3/t22-,23+,24-,25+ methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy 808.46 637855 CHEMBL1773984 BXGC0028302 Deacetylsalannin C32H42O8 MJNRBOGIPLCVIM-LJEOTECVSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)O InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8+/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1 554.29 14458886 CHEMBL2270444 BXGC0028303 8-(beta-D-Glucopyranosyloxy)-4',5,7-trihydroxy-3'-methoxyflavone C22H22O12 RTRPDMVGOFRVOY-LNBCOLIQSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-14-4-8(2-3-9(14)24)13-6-11(26)16-10(25)5-12(27)20(21(16)32-13)34-22-19(30)18(29)17(28)15(7-23)33-22/h2-6,15,17-19,22-25,27-30H,7H2,1H3/t15-,17-,18+,19-,22+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 101288288 BXGC0028304 Cornstarch C27H48O20 YJISHJVIRFPGGN-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3C(CO)OC(C(C3O)O)C)C(C(C2OC2OC(CO)C(C(C2O)O)OC)O)O)C(C(C1OC)O)O InChI=1S/C27H48O20/c1-8-13(31)14(32)23(11(6-30)42-8)46-27-20(38)17(35)24(47-26-19(37)16(34)22(40-3)10(5-29)44-26)12(45-27)7-41-25-18(36)15(33)21(39-2)9(4-28)43-25/h8-38H,4-7H2,1-3H3 5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol 692.27 24836924 BXGC0028305 n.a C19H22O10 KFJNVVJUICKJEQ-AUSUGGJXSA-N OC[C@H]1OC(Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19?/m1/s1 6-[4-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one 410.12 BXGC0028306 Nardol C15H26O PFCPFINCEOMQFY-UHFFFAOYSA-N CC(C1CCC(=C)C2C(C1)C(C)(O)CC2)C InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h10,12-14,16H,3,5-9H2,1-2,4H3 1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-ol 222.2 5320013 BXGC0028307 cyclo(prolyl-valyl) C10H16N2O2 XLUAWXQORJEMBD-YUMQZZPRSA-N CC([C@@H]1N=C(O)[C@H]2N(C1=O)CCC2)C InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m0/s1 (3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 196.12 6992261 163711 CHEMBL499570 BXGC0028308 n.a C19H30O3 VFPMCLQMAUVEHD-MJDURXGESA-N O[C@@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O)C InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,17+,18+,19+/m1/s1 (3R,5R,7S,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one 306.22 57386710 BXGC0028309 FT-0674255 C21H18O13 DUBCCGAQYVUYEU-GGTBVAQXSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21-/m0/s1 (2S,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 478.07 91460329 BXGC0028310 2-Hexanoylfuran C10H14O2 YUAYWSBSIJVIBS-UHFFFAOYSA-N CCCCCC(=O)c1ccco1 InChI=1S/C10H14O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-8H,2-4,6H2,1H3 1-(furan-2-yl)hexan-1-one 166.1 61738 BXGC0028311 Upunaphenol E C35H26O8 DHTHKPNODOWMKF-YBNQVUPSSA-N O=Cc1ccc2c(c1)[C@@H](c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)[C@@H](O2)c1ccc(cc1)O InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H/t31-,32+,34+,35+/m1/s1 (2R,3R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde 574.16 11444541 BXGC0028312 n.a C13H24O6 KBTQMAFDKPKMEJ-BZNQNGANSA-N OC(=O)CCCC[C@H](O[C@@H]1O[C@H](C)[C@H](C[C@H]1O)O)C InChI=1S/C13H24O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h8-11,13-15H,3-7H2,1-2H3,(H,16,17)/t8-,9-,10+,11-,13-/m1/s1 276.16 BXGC0028313 5-hydroxy-2-hydroxymethyl-4h-chromen-4-one C10H8O4 ITSDTMBVFOEMOC-UHFFFAOYSA-N OCc1cc(=O)c2c(o1)cccc2O InChI=1S/C10H8O4/c11-5-6-4-8(13)10-7(12)2-1-3-9(10)14-6/h1-4,11-12H,5H2 5-hydroxy-2-(hydroxymethyl)chromen-4-one 192.04 42604935 BXGC0028314 alpha-terpineol C10H18O WUOACPNHFRMFPN-SECBINFHSA-N CC1=CC[C@H](CC1)C(O)(C)C InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol 154.14 443162 CHEMBL447597 BXGC0028315 n.a C27H30O15 TVSBSLGTNMNUBC-UWMRIABNSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C27H30O15/c1-8-19(34)21(36)23(38)27(39-8)42-26-22(37)20(35)16(7-28)41-25(26)18-13(32)5-12(31)17-14(33)6-15(40-24(17)18)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-23,25-32,34-38H,7H2,1H3/t8-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 594.16 BXGC0028316 dodecyl palmitate C28H56O2 GULIJHQUYGTWSO-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3 dodecyl hexadecanoate 424.43 110202 BXGC0028317 (9Z,13Z)-Lutein-5,6-epoxide C40H56O3 DYUUPIKEWLHQGQ-WWQKPULBSA-N C/C(=C\C=C\C=C(/C=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)\C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16-,31-19+,32-20-/t34-,35- (1R,3S,6S)-6-[(1E,3Z,5E,7Z,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 584.42 23250910 BXGC0028318 Fraxinellonone C14H14O4 CGHVUSLIWOGTID-GXTWGEPZSA-N O=C1O[C@H]([C@]2(C1=C(C)C(=O)CC2)C)c1cocc1 InChI=1S/C14H14O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,12H,3,5H2,1-2H3/t12-,14+/m0/s1 (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-4,5-dihydro-3H-2-benzofuran-1,6-dione 246.09 6712624 CHEMBL403869 BXGC0028319 n.a C27H34O9 FGRMZTOWXXCZRL-DEZBPPNSSA-N COC(=O)C[C@H]1[C@@]2(C)C[C@]3([C@]1(C)[C@H]1CC[C@@]4([C@@H]([C@@]1(O3)CC(=O)[C@H]2O)CC(=O)O[C@H]4c1cocc1)C)O InChI=1S/C27H34O9/c1-23-7-5-16-25(3)17(9-19(29)33-4)24(2)13-27(25,32)36-26(16,11-15(28)21(24)31)18(23)10-20(30)35-22(23)14-6-8-34-12-14/h6,8,12,16-18,21-22,31-32H,5,7,9-11,13H2,1-4H3/t16-,17+,18+,21-,22+,23-,24-,25-,26-,27+/m1/s1 502.22 71720628 CHEMBL2332204 BXGC0028320 nonanedioate C9H16O4 BDJRBEYXGGNYIS-UHFFFAOYSA-L [O-]C(=O)CCCCCCCC(=O)[O-] InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/p-2 nonanedioate 186.09 3801344 BXGC0028321 chrysanthenone C10H14O IECBDTGWSQNQID-UHFFFAOYSA-N CC1=CCC2C(=O)C1C2(C)C InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-7-one 150.1 442463 BXGC0028322 n.a C17H22O5 UFLVRHJRHVNOQO-ZUNXVODXSA-N CC(=O)O[C@H]1C/C=C(\C)/CC[C@@H]2[C@@H]([C@@H]3[C@]1(C)O3)OC(=O)C2=C InChI=1S/C17H22O5/c1-9-5-7-12-10(2)16(19)21-14(12)15-17(4,22-15)13(8-6-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14-,15+,17+/m0/s1 306.15 BXGC0028323 Glycocitridine C13H13NO5 VWYALKKHDZGUAU-UHFFFAOYSA-N O=Cc1c(O)nc2c(c1OC)ccc(c2OC)OC InChI=1S/C13H13NO5/c1-17-9-5-4-7-10(12(9)19-3)14-13(16)8(6-15)11(7)18-2/h4-6H,1-3H3,(H,14,16) 4,7,8-trimethoxy-2-oxo-1H-quinoline-3-carbaldehyde 263.08 928053 BXGC0028324 Kaempferol-3-O-(6''-Caffeoglucoside) C30H26O14 GZORMMCZSCNNCI-QPFSIERHSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C30H26O14/c31-15-5-3-14(4-6-15)28-29(25(38)23-19(35)10-16(32)11-20(23)42-28)44-30-27(40)26(39)24(37)21(43-30)12-41-22(36)8-2-13-1-7-17(33)18(34)9-13/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-2+/t21-,24-,26+,27-,30+/m1/s1 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 610.13 15516397 CHEMBL2071308 BXGC0028325 Codeinone C18H19NO3 XYYVYLMBEZUESM-CMKMFDCUSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=CC1=O)C InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one 297.14 5459910 CHEMBL257627 BXGC0028326 chlorophyll a C55H73N4O5.Mg ATNHDLDRLWWWCB-WJQLOWBJSA-M COC(=O)[C@H]1C(=O)C2=C(C)C3=Cc4[n-]c(c(c4CC)C)C=c4[nH]c(=CC5=NC(=C1C2=N3)[C@@H](CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)[C@@H]5C)c(C)c4C=C.[Mg+2] InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-2 893.54 6433192 BXGC0028327 n.a C30H50O2 NYMKWDLAKRAMQT-UCXRFXEFSA-N CC(=C)CC[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O InChI=1S/C30H50O2/c1-19(2)8-9-22(31)20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1 442.38 BXGC0028328 (5alpha,8beta,10beta,14alpha)-Cassa-13(15)-ene-12beta,16-diol C20H34O2 OFMUTCQENVXLBA-HPHNHNPLSA-N OC/C=C/1\[C@H](O)C[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C20H34O2/c1-13-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17(22)15(13)8-11-21/h8,13-14,16-18,21-22H,5-7,9-12H2,1-4H3/b15-8-/t13-,14+,16+,17-,18+,20-/m1/s1 (1R,2Z,3R,4aS,4bR,8aS,10aS)-2-(2-hydroxyethylidene)-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-3-ol 306.26 49780445 BXGC0028329 n.a C30H50O3 XSQYWMLMQVUWSF-OESBECDWSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@@H](O1)C(O)(C)C)C)C InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22+,24-,27+,28-,29-,30-/m1/s1 458.38 BXGC0028330 5,7,3',4'-Tetrahydroxyflavone-3-yl 2-O-[4-O-(3,5-dimethoxy-4-hydroxy-trans-cinnamoyl)-alpha-L-rhamnopyranosyl]-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C44H50O24 NKJIEBHDRXRRLP-BLCLRIJOSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)cc(c1O)OC InChI=1S/C44H50O24/c1-15-29(50)33(54)36(57)42(62-15)61-14-26-31(52)34(55)41(44(65-26)67-40-32(53)28-22(48)12-19(45)13-23(28)64-39(40)18-6-7-20(46)21(47)11-18)68-43-37(58)35(56)38(16(2)63-43)66-27(49)8-5-17-9-24(59-3)30(51)25(10-17)60-4/h5-13,15-16,26,29,3 [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxy-3,5-dimeth 962.27 101781227 BXGC0028331 Isopulo'upone C21H27NO NOQCDTWBLXKMJU-RMKJFREFSA-N CC(=O)[C@@H]1[C@H](CCC/C=C/c2ccccn2)C=C[C@H]2[C@H]1CCC2 InChI=1S/C21H27NO/c1-16(23)21-18(14-13-17-9-7-12-20(17)21)8-3-2-4-10-19-11-5-6-15-22-19/h4-6,10-11,13-15,17-18,20-21H,2-3,7-9,12H2,1H3/b10-4+/t17-,18+,20+,21+/m0/s1 1-[(3aR,4R,5R,7aS)-5-[(E)-5-pyridin-2-ylpent-4-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]ethanone 309.21 10403093 BXGC0028332 alpha-bergamotene C15H24 YMBFCQPIMVLNIU-KKUMJFAQSA-N CC(=CCC[C@@]1(C)[C@H]2CC=C([C@@H]1C2)C)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1 (1S,5S,6S)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene 204.19 6429303 BXGC0028333 (+)-Miliusane X/Xi C18H24O5 GCVCABITQZXKTC-UWCXWJFBSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)C=CC2=O)/CC[C@H]1OC1(C)C InChI=1S/C18H24O5/c1-11(4-7-14-17(2,3)23-14)8-15-18(10-16(21)22-15)9-12(19)5-6-13(18)20/h5-6,8,12,14-15,19H,4,7,9-10H2,1-3H3/b11-8+/t12-,14-,15-,18+/m1/s1 (1R,5R,9S)-1-[(E)-4-[(2R)-3,3-dimethyloxiran-2-yl]-2-methylbut-1-enyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione 320.16 44406805 CHEMBL383534 BXGC0028334 n.a C34H46O16 ASHBUMOFZXVPPC-IATOJABCSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C(C)C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/t14-,15-,17+,18+,21+, 710.28 BXGC0028335 n.a C43H32O20 ZEASWHWETFMWCV-ZUDQKBNHSA-N Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(=O)c2c(c1)c(cc(c2O)O)[C@H]1Oc2cc(O)cc(c2C[C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,5 868.15 BXGC0028336 Ambrosin C15H18O3 IFXGCKRDLITNAU-JHSUYXJUSA-N C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1 (3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione 246.13 92119 CHEMBL115843 BXGC0028337 2,4-DIMETHYLHEXANE C8H18 HDGQICNBXPAKLR-UHFFFAOYSA-N CCC(CC(C)C)C InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3 2,4-dimethylhexane 114.14 11511 BXGC0028338 n.a C22H28O8 CWWRPXCOCWBKLA-YEBFWQNLSA-N OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C(=C)[C@@H](COC(=O)C)O InChI=1S/C22H28O8/c1-12-6-5-7-16(10-23)9-19-20(14(3)22(27)30-19)18(8-12)29-21(26)13(2)17(25)11-28-15(4)24/h6,9,17-20,23,25H,2-3,5,7-8,10-11H2,1,4H3/b12-6+,16-9-/t17-,18+,19-,20-/m1/s1 [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate 420.18 22829100 BXGC0028339 Nigakihemiacetal F C21H32O6 XUBQJRDNLZNZRC-ACVIVMLVSA-N COC1=CC(C)C2[C@@](C1=O)(C)C1C(O)[C@@H](O)[C@@H]([C@H]3[C@@]1([C@@H](C2)OC(C3)O)C)C InChI=1S/C21H32O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-18,22-24H,7-8H2,1-5H3/t9?,10-,11?,12+,14-,15?,16+,17?,18?,20-,21+/m1/s1 380.22 5320144 BXGC0028340 n.a C10H10N2O3S MJWAGSZZOQMRNY-JTQLQIEISA-N OC(=O)[C@]1(C)CSC(=N1)c1ncccc1O InChI=1S/C10H10N2O3S/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7/h2-4,13H,5H2,1H3,(H,14,15)/t10-/m0/s1 238.04 136332946 BXGC0028341 Cryptophycin 31 C35H42Cl2N2O8 JZEHVSOMRIGJDV-GBGDOJRGSA-N COc1c(Cl)cc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C InChI=1S/C35H42Cl2N2O8/c1-19(2)14-28-35(43)45-27(21(4)30-31(47-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(33(41)38-18-20(3)34(42)46-28)17-22-15-24(36)32(44-5)25(37)16-22/h6-11,13,15-16,19-21,26-28,30-31H,12,14,17-18H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t20-,21 (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 688.23 10556556 BXGC0028342 Americanin A C18H16O6 NTXXGPYGMQQSML-QLJMBOKNSA-N O=C/C=C/c1ccc2c(c1)O[C@H]([C@@H](O2)c1ccc(c(c1)O)O)CO InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+/t17-,18-/m0/s1 (E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal 328.09 44575382 CHEMBL482240 BXGC0028343 n.a C50H82O22 BJNQXJIQCPPOHN-XPPVMPMOSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O[C@H]1OC[C@@H]([C@@H]([C@@H] InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-4 1034.53 BXGC0028344 n.a C17H23Cl6N3O2S BFVRAKVNXYQMID-DDHJBXDOSA-N OC(=N[C@@H](c1nccs1)C)[C@H](N(C(=O)C[C@H](C(Cl)(Cl)Cl)C)C)C[C@H](C(Cl)(Cl)Cl)C InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m1/s1 542.96 BXGC0028345 n.a C22H24O5 GCEYXEPIXWDBIE-SBHAEUEKSA-N CO[C@@H]1[C@H](O)[C@H](Oc2c1c(OC)c1c(c2)OC(C=C1)(C)C)c1ccccc1 InChI=1S/C22H24O5/c1-22(2)11-10-14-15(27-22)12-16-17(20(14)24-3)21(25-4)18(23)19(26-16)13-8-6-5-7-9-13/h5-12,18-19,21,23H,1-4H3/t18-,19-,21+/m1/s1 (6S,7S,8R)-5,6-dimethoxy-2,2-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-7-ol 368.16 11014062 BXGC0028346 Cycloartenone C30H48O NAJCQAAOHKVCES-ZZOQNIIDSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C InChI=1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-24H,8,10-19H2,1-7H3/t21-,22-,23+,24+,27-,28+,29-,30+/m1/s1 424.37 12305360 CHEMBL226084 BXGC0028347 eriosemaone A C25H26O6 WUVGXZKCQBMDDK-FQEVSTJZSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1O)O)C InChI=1S/C25H26O6/c1-13(2)5-7-16-22(29)21-19(28)12-20(15-8-6-14(26)11-18(15)27)30-24(21)17-9-10-25(3,4)31-23(16)17/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one 422.17 11742973 CHEMBL550385 BXGC0028348 Anisaldehyde C8H8O2 ZRSNZINYAWTAHE-RAMDWTOOSA-N COc1ccc(cc1)C(=O)[2H] InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3/i6D deuterio-(4-methoxyphenyl)methanone 136.05 11252044 BXGC0028349 Integerrine C35H39N5O4 BDHCXPWIDHVEQN-HNENSFHCSA-N CC(C(C(=NC1C(=NC(Cc2c[nH]c3c2cccc3)C(=N/C=C\c2ccc(OC1c1ccccc1)cc2)O)O)O)N(C)C)C InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18- 2-(dimethylamino)-N-[(2Z)-6-(1H-indol-3-ylmethyl)-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methylbutanamide 593.3 5856134 BXGC0028350 lantanose B C36H62O31 QOFRQWRQGKHJOD-JVUSUTMOSA-N O=C[C@@H]([C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H62O31/c37-1-8-15(43)20(48)25(53)32(59-8)58-7-14(65-34-27(55)22(50)17(45)10(3-39)61-34)31(67-36-29(57)24(52)19(47)12(5-41)63-36)30(66-35-28(56)23(51)18(46)11(4-40)62-35)13(6-42)64-33-26(54)21(49)16(44)9(2-38)60-33/h6,8-41,43-57H,1-5,7H2/t8-,9- (2R,3S,4R,5R)-2,3,4,5,6-pentakis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanal 990.33 3083407 BXGC0028351 15-Chlorodeoxypseudopterolide C21H23ClO5 FUFZHVAAHGBANZ-OMWUSAIZSA-N COC(=O)c1cc2oc1C[C@@H](CCC1=C[C@H]([C@H]2C(=C)C)OC1=O)C(=C)CCl InChI=1S/C21H23ClO5/c1-11(2)19-17-8-14(20(23)27-17)6-5-13(12(3)10-22)7-16-15(21(24)25-4)9-18(19)26-16/h8-9,13,17,19H,1,3,5-7,10H2,2,4H3/t13-,17-,19-/m1/s1 390.12 46222412 BXGC0028352 (+)-13alpha-Hydroxyaphyllidine C15H22N2O2 GTLPZQLKNUWCPB-OWTLIXCDSA-N O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@H](C2)C2=CCCCN2C1=O InChI=1S/C15H22N2O2/c18-11-4-6-16-9-10-7-12(14(16)8-11)15(19)17-5-2-1-3-13(10)17/h3,10-12,14,18H,1-2,4-9H2/t10-,11+,12+,14-/m1/s1 262.17 101936030 BXGC0028353 Pteropodine C21H24N2O4 JMIAZDVHNCCPDM-AXNKXFHKSA-N COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1C[C@H]1N(C2)CC[C@@]21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14+,18-,21-/m1/s1 methyl (1R,4aS,5aR,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 11943653 BXGC0028354 n.a C61H76O35 WFTPLBNFVSTVQL-HSMVKCCNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)COC(=O)C)O[C@]2(COC(=O)/C=C/c3ccc(c(c3)O)OC)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@ InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-10-14-31(67)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-11-15-3 1368.42 BXGC0028355 2-(Methylamino)benzoic acid [[(1aR)-9aalpha-(acetyloxy)-1aalpha,1bbeta,4,4abeta,5,7aalpha,7b,8,9,9a-decahydro-7balpha-hydroxy-1,1,3,6,8alpha-pentamethyl-5-oxo-1H-cyclopropa[3,4]benzo[1,2-e]azulene]-9beta-yl] ester C30H37NO6 RVVIYIWBNNSAIQ-KRLXVYJHSA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)C)C InChI=1S/C30H37NO6/c1-15-12-20-21(14-16(2)24(20)33)29(35)17(3)26(36-27(34)19-10-8-9-11-23(19)31-7)30(37-18(4)32)25(22(29)13-15)28(30,5)6/h8-11,13-14,17,20-22,25-26,31,35H,12H2,1-7H3/t17-,20+,21-,22+,25-,26-,29+,30-/m1/s1 507.26 10391516 CHEMBL502401 BXGC0028356 ACMC-20ms85 C26H46O2 HDBBJFCAMCORCA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)OC InChI=1S/C26H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23-26(22-24)28-2/h21-23,27H,3-20H2,1-2H3 3-methoxy-5-nonadecylphenol 390.35 15071190 BXGC0028357 Meliatoosenin L C37H50O9 VBSIEOAPTGVBMH-OKSSFGDHSA-N CO[C@@H]1O[C@H]2C[C@H](C(=C2[C@]2([C@H](C1)[C@@]1(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]1[C@H]([C@H]2OC(=O)/C(=C/C)/C)OC3)C)O)C)C)c1ccoc1 InChI=1S/C37H50O9/c1-10-19(3)33(39)45-27-16-26(38)35(6)18-43-30-31(35)36(27,7)25-15-28(41-9)44-24-14-23(22-12-13-42-17-22)21(5)29(24)37(25,8)32(30)46-34(40)20(4)11-2/h10-13,17,23-28,30-32,38H,14-16,18H2,1-9H3/b19-10+,20-11+/t23-,24+,25-,26-,27+,28-,30-,31 638.35 56950494 BXGC0028358 Phlegmariurine C C32H44N2O4 NKORDQHTEAGHPH-UHFFFAOYSA-N CC1CC(=O)N2CCCC3C(=C(C1C1C(C)CC(=O)N4CCCC5C(=C1CC5=O)CCC4)CC3=O)CCC2 InChI=1S/C32H44N2O4/c1-19-15-29(37)33-11-3-7-21-23(9-5-13-33)27(35)17-25(21)31(19)32-20(2)16-30(38)34-12-4-8-22-24(10-6-14-34)28(36)18-26(22)32/h19-20,23-24,31-32H,3-18H2,1-2H3 520.33 5320531 BXGC0028359 Marlignan L C22H28O7 MJFWZSINVRYQFD-SAHAZLINSA-N COc1c(O)cc2c(c1OC)c1c(cc(c(c1OC)OC)O)C[C@@H]([C@@](C2)(C)O)C InChI=1S/C22H28O7/c1-11-7-12-8-14(23)18(26-3)20(28-5)16(12)17-13(10-22(11,2)25)9-15(24)19(27-4)21(17)29-6/h8-9,11,23-25H,7,10H2,1-6H3/t11-,22-/m0/s1 404.18 46832527 CHEMBL1095496 BXGC0028360 n.a C15H18O4 NGAVJIMZMAIVPV-CGJOSRRZSA-N CC(=O)C=C[C@]12O[C@@H]2C[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C InChI=1S/C15H18O4/c1-8-6-12-11(10(3)14(17)18-12)7-13-15(8,19-13)5-4-9(2)16/h4-5,8,11-13H,3,6-7H2,1-2H3/t8-,11+,12+,13+,15-/m0/s1 262.12 50433452 BXGC0028361 Isosalviamine A C19H13NO2 ZBXNXVRDRXYXHY-UHFFFAOYSA-N Cc1cccc2c1ccc1c2c2ncoc2c2c1occ2C InChI=1S/C19H13NO2/c1-10-4-3-5-13-12(10)6-7-14-16(13)17-19(22-9-20-17)15-11(2)8-21-18(14)15/h3-9H,1-2H3 287.09 86226793 BXGC0028362 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2-propenamide C19H21NO5 GRXBVKANHNUZNL-VMPITWQZSA-N COc1cc(CCN=C(/C=C/c2ccc(c(c2)OC)O)O)ccc1O InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+ (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide 343.14 5352115 50349821 CHEMBL226588 BXGC0028363 Japoangelol A C34H40O8 DUYUEYQXMSACGP-LGMDPLHJSA-N CCCCCCC/C=C\C(OC(C(COc1c2occc2c(c2c1oc(=O)cc2)OC)O)(C)C)C#CC#CC(C=C)O InChI=1S/C34H40O8/c1-6-8-9-10-11-12-13-17-25(18-15-14-16-24(35)7-2)42-34(3,4)28(36)23-40-33-31-27(21-22-39-31)30(38-5)26-19-20-29(37)41-32(26)33/h7,13,17,19-22,24-25,28,35-36H,2,6,8-12,23H2,1,3-5H3/b17-13- 9-[2-hydroxy-3-[(9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one 576.27 10393369 BXGC0028364 methyl helicterilate C40H56O6 ZPQZGHAQCJAOQE-YHMSRXDCSA-N COC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)OC(=O)C)[C@@H]2CC(CC1)(C)C)COC(=O)c1ccccc1 InChI=1S/C40H56O6/c1-26(41)46-32-17-18-37(6)30(36(32,4)5)16-19-38(7)31(37)15-14-28-29-24-35(2,3)20-21-39(29,34(43)44-8)22-23-40(28,38)25-45-33(42)27-12-10-9-11-13-27/h9-14,29-32H,15-25H2,1-8H3/t29-,30-,31+,32-,37-,38+,39-,40-/m0/s1 methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-6a-(benzoyloxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 632.41 128136 BXGC0028365 (2R,4S)-5,5,5-Trichloro-4-methyl-2-[methyl[(S)-4,4,4-trichloro-3-methyl-1-oxobutyl]amino]-N-[(2-thiazolyl)methyl]pentanamide C16H21Cl6N3O2S KDAYUPCSRRZKKN-GARJFASQSA-N OC(=NCc1nccs1)[C@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C16H21Cl6N3O2S/c1-9(15(17,18)19)6-11(14(27)24-8-12-23-4-5-28-12)25(3)13(26)7-10(2)16(20,21)22/h4-5,9-11H,6-8H2,1-3H3,(H,24,27)/t9-,10-,11+/m0/s1 (2R,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide 528.95 21601924 BXGC0028366 TETRAHYDROPYRAN-2-METHANOL C6H12O2 ROTONRWJLXYJBD-UHFFFAOYSA-N OCC1CCCCO1 InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2 oxan-2-ylmethanol 116.08 7524 BXGC0028367 Platycoside K C42H68O17 OGWPDZNUKDWXIN-XSFIBOHJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C42H68O17/c1-37(2)10-11-42(36(54)55)20(12-37)19-6-7-24-38(3)13-21(47)33(41(17-45,18-46)25(38)8-9-39(24,4)40(19,5)14-26(42)48)59-35-31(53)32(28(50)23(16-44)57-35)58-34-30(52)29(51)27(49)22(15-43)56-34/h6,20-35,43-53H,7-18H2,1-5H3,(H,54,55)/t20-,21 (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7 844.45 102004765 BXGC0028368 n.a C17H23BrO3 BUFQJMZKMZGEFE-HKAVDVLHSA-N CC/C=C/C[C@H]([C@@H]1O[C@@H]([C@@H](C1)OC(=O)C)C/C=C\C#C)Br InChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3/b8-6+,9-7-/t14-,15-,16-,17-/m1/s1 354.08 BXGC0028369 8-(4-Coumaroyl)harpagide C24H30O12 AZKQDXZMKREFDY-IHYXQNPASA-N OC[C@H]1O[C@@H](OC2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C/c2ccc(cc2)O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O12/c1-23(36-16(28)7-4-12-2-5-13(26)6-3-12)10-15(27)24(32)8-9-33-22(20(23)24)35-21-19(31)18(30)17(29)14(11-25)34-21/h2-9,14-15,17-22,25-27,29-32H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20-,21+,22?,23+,24-/m1/s1 [(4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 510.17 101416538 BXGC0028370 germacrene D C15H24 GAIBLDCXCZKKJE-OYXBEGFWSA-N CC1=CCCC(=C)/C=C/[C@@H](CC1)C(C)C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7?/t15-/m0/s1 (6E,8S)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene 204.19 49796490 BXGC0028371 3,5-Bis(beta-D-glucopyranosyloxy)-4'-hydroxystilbene C26H32O13 LKWXYXPBNAKWNA-VUNDNAJOSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O13/c27-10-17-19(30)21(32)23(34)25(38-17)36-15-7-13(2-1-12-3-5-14(29)6-4-12)8-16(9-15)37-26-24(35)22(33)20(31)18(11-28)39-26/h1-9,17-35H,10-11H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol 552.18 16038898 CHEMBL1812995 BXGC0028372 n.a C34H42O17 XTDOKCBBQODVJW-ORNJYFECSA-N OC[C@@H]1O[C@@H](O[C@H]2OC=C[C@H]3[C@@H]2[C@]2(CO)O[C@@H]2[C@@H]3O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)/C=C\c2ccccc2)OC(=O)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H42O17/c1-15-26(45-16(2)37)28(48-21(39)10-9-18-7-5-4-6-8-18)29(46-17(3)38)33(44-15)49-27-19-11-12-43-31(22(19)34(14-36)30(27)51-34)50-32-25(42)24(41)23(40)20(13-35)47-32/h4-12,15,19-20,22-33,35-36,40-42H,13-14H2,1-3H3/b10-9-/t15-,19-,20-,22-,2 722.24 BXGC0028373 n.a C123H84O78 MUZOXQDDCAUGFL-OCYWMNPBSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@@H]4[C@@H](COC(=O)c5cc(O)c(c(c5)O)O)O[C@H]([C@H]5[C@H]4OC(=O)c4cc(O)c(c(c4c4c(C(=O)O5)cc(c(c4O)O)O)O)O)OC(=O)c4cc(O)c(c(c4)O)O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(Oc4c(c InChI=1S/C123H84O78/c124-39-1-24(2-40(125)70(39)142)106(167)182-21-59-98(101-103(121(187-59)199-108(169)26-5-43(128)72(144)44(129)6-26)196-116(177)33-15-53(138)77(149)87(159)64(33)62-30(113(174)194-101)12-50(135)75(147)85(62)157)191-119(180)37-17-55(140)8 2808.26 BXGC0028374 Sargaquinone C27H38O2 YDMWRMAVZBIYIS-MLAGYPMBSA-N C/C(=C\CC/C(=C/CC1=CC(=O)C=C(C1=O)C)/C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C27H38O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ 2-methyl-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione 394.29 5374398 BXGC0028375 Isodomedin C22H32O6 DHKJGTMHEVCMKJ-NWWLGSBGSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H](C1(C)C)C[C@H]([C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)O)C InChI=1S/C22H32O6/c1-10-12-6-7-13-21(5)14(8-16(25)22(13,18(10)26)19(12)27)20(3,4)17(9-15(21)24)28-11(2)23/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14+,15-,16+,17-,19+,21-,22-/m0/s1 392.22 442045 CHEMBL564759 BXGC0028376 (Z)-Gingerenone A C21H24O5 FWDXZNKYDTXGOT-XQRVVYSFSA-N COc1cc(CC/C=C\C(=O)CCc2ccc(c(c2)OC)O)ccc1O InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4- (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one 356.16 91715816 BXGC0028377 (4S,8S)-8-Hydroxy-9-(beta-D-glucopyranosyloxy)-p-mentha-1(6)-ene-2-one C16H26O8 VHKVJYPHKNZCFD-PATYQYIZSA-N OC[C@H]1O[C@@H](OC[C@]([C@H]2CC=C(C(=O)C2)C)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h3,9,11-15,17,19-22H,4-7H2,1-2H3/t9-,11+,12+,13-,14+,15+,16+/m0/s1 (5S)-5-[(2S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohex-2-en-1-one 346.16 11024434 BXGC0028378 [4-(2-O,3-O,4-O-Triacetyl-alpha-L-rhamnopyranosyloxy)benzyl]carbamic acid ethyl ester C22H29NO10 GTQXJGMYZPFFKR-CDEOHPBMSA-N CCOC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O InChI=1S/C22H29NO10/c1-6-28-22(27)23-11-16-7-9-17(10-8-16)33-21-20(32-15(5)26)19(31-14(4)25)18(12(2)29-21)30-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,27)/t12-,18-,19+,20+,21-/m0/s1 [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(ethoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate 467.18 10434741 BXGC0028379 segetalin H C29H38N8O7 MFTFAHIWRYRALU-MLCQCVOFSA-N OC[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](CCCNC(=N)N)N=C([C@@H](N=C(CN=C1O)O)Cc1ccc(cc1)O)O InChI=1S/C29H38N8O7/c30-29(31)32-12-4-7-20-26(42)36-22(13-17-5-2-1-3-6-17)28(44)37-23(16-38)25(41)33-15-24(40)34-21(27(43)35-20)14-18-8-10-19(39)11-9-18/h1-3,5-6,8-11,20-23,38-39H,4,7,12-16H2,(H,33,41)(H,34,40)(H,35,43)(H,36,42)(H,37,44)(H4,30,31,32)/t20- 2-[3-[(2S,5S,8S,14S)-5-benzyl-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine 610.29 10054463 CHEMBL384334 BXGC0028380 n.a C19H36O WTZLZVOURGYQPV-KCITZHQASA-N CC(CC[C@@H]1[C@](C)(O)CC[C@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C19H36O/c1-14(2)8-9-16-18(5)12-7-11-17(3,4)15(18)10-13-19(16,6)20/h14-16,20H,7-13H2,1-6H3/t15-,16+,18+,19-/m1/s1 280.28 BXGC0028381 n.a C20H28O3 DNAMQWAMMWRLBC-YSIASYRMSA-N OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H28O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,17,21,23H,5,8-9,11-12H2,1-4H3/t17-,19-,20+/m0/s1 (1R,4aS,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 316.2 3009631 BXGC0028382 3beta,22alpha,28-Trihydroxy-25-norlupa-1(10),20(29)-dien-2-one C29H44O4 XGIBCWOSTMRYAN-QYMCXRCUSA-N OC[C@]12CC[C@@]3([C@@H]([C@H]2[C@@H](C[C@@H]1O)C(=C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2C1=CC(=O)[C@@H](C2(C)C)O)C InChI=1S/C29H44O4/c1-16(2)17-14-23(32)29(15-30)12-11-28(6)21(24(17)29)8-7-20-18-13-22(31)25(33)26(3,4)19(18)9-10-27(20,28)5/h13,17,19-21,23-25,30,32-33H,1,7-12,14-15H2,2-6H3/t17-,19+,20+,21+,23-,24+,25-,27+,28+,29+/m0/s1 (1R,3S,3aR,5aR,5bR,7aR,9R,11bR,13aR,13bR)-3,9-dihydroxy-3a-(hydroxymethyl)-5a,5b,8,8-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-10-one 456.32 102063062 BXGC0028383 n.a C15H21BrO XZRLMXNBJHJEMX-FYPHCDFOSA-N Br[C@H]1C(=O)[C@@H](C)[C@]23[C@@]([C@@H]1C)(C)C[C@@H](C3=C)CC2 InChI=1S/C15H21BrO/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12H,1,5-7H2,2-4H3/t9-,10-,11+,12-,14+,15+/m1/s1 296.08 BXGC0028384 n.a C30H46O4 WAIUSALIJFJZFF-WWECKUTKSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)[C@@H](O)CC1=C2CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)20-13-16-29(6)21-11-12-23-27(3,4)24(31)14-15-28(23,5)22(21)17-25(32)30(20,29)7/h10,18,20,23,25,32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,23-,25+,28-,29+,30+/m1/s1 470.34 BXGC0028385 Anigopreissin A-4a-O-beta-D-glucopyranoside C34H30O11 BTVDGMUSPORWED-MMNRRLNTSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2oc3c(c2c2cc(O)cc(c2)O)c(O)cc(c3)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H30O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-24-9-5-19(6-10-24)33-28(20-13-22(37)15-23(38)14-20)29-25(39)11-18(12-26(29)44-33)2-1-17-3-7-21(36)8-4-17/h1-15,27,30-32,34-42H,16H2/b2-1+/t27-,30-,31+,32-,34-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 614.18 21575645 BXGC0028386 Taxoline C45H55NO14 OKEKLOJNCOIPIT-DYMXBOOHSA-N CCC(C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)C InChI=1S/C45H55NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h10-19,23,29-31,33-36,38,49-50,55H,9,20-22H2, 833.36 10509711 BXGC0028387 Methyl ent-16beta,17-dihydroxy-9(11)-kauren-19-oate C21H32O4 UBEILRHMVIGONT-CAZMEZRKSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13C2=CC[C@H](C1)[C@@](C3)(O)CO)C InChI=1S/C21H32O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h6,14-15,22,24H,4-5,7-13H2,1-3H3/t14-,15+,18-,19-,20+,21+/m1/s1 348.23 46233508 CHEMBL597155 BXGC0028388 (11S)-10Alpha-Hydroxy-3-Oxo-4Betah-Guaiano-12,6Alpha-Lactone C15H22O4 HWMHVPGJPQEKFZ-IGRWEYARSA-N C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC[C@@]2(C)O)C InChI=1S/C15H22O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h7-10,12-13,18H,4-6H2,1-3H3/t7-,8+,9-,10+,12-,13-,15+/m0/s1 (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione 266.15 11311642 CHEMBL465422 BXGC0028389 n.a C19H20O5 MUXMFCFRUVLKED-PKOBYXMFSA-N Oc1ccc(cc1)C[C@]12COc3c([C@@H]2OC(O1)(C)C)ccc(c3)O InChI=1S/C19H20O5/c1-18(2)23-17-15-8-7-14(21)9-16(15)22-11-19(17,24-18)10-12-3-5-13(20)6-4-12/h3-9,17,20-21H,10-11H2,1-2H3/t17-,19+/m0/s1 (3aR,9bS)-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-7-ol 328.13 13846647 CHEMBL2207724 BXGC0028390 jasminodiol C10H16O3 JPFJQHYDGYXING-SECBINFHSA-N OCC1=CC(=O)CC([C@@H]1CO)(C)C InChI=1S/C10H16O3/c1-10(2)4-8(13)3-7(5-11)9(10)6-12/h3,9,11-12H,4-6H2,1-2H3/t9-/m1/s1 (4S)-3,4-bis(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one 184.11 24896698 CHEMBL444130 BXGC0028391 n.a C23H22O11 UJLRZDBKWWVFKU-LDBVRRDLSA-N O=C(Cc1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H22O11/c24-13-4-1-11(2-5-13)7-19(27)31-10-17-20(28)21(29)22(30)23(34-17)33-16-9-15-12(8-14(16)25)3-6-18(26)32-15/h1-6,8-9,17,20-25,28-30H,7,10H2/t17-,20-,21+,22-,23-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate 474.12 11784767 BXGC0028392 DecurrensideE C19H24O8 BGDMQEYSPNKXHV-RUEZSYAVSA-N CCCCOC(=O)[C@@]1(O)C[C@H]2O[C@@H]([C@@H](O1)[C@H]2O)COC(=O)c1ccccc1 InChI=1S/C19H24O8/c1-2-3-9-24-18(22)19(23)10-13-15(20)16(27-19)14(26-13)11-25-17(21)12-7-5-4-6-8-12/h4-8,13-16,20,23H,2-3,9-11H2,1H3/t13-,14-,15+,16-,19-/m1/s1 butyl (1R,3R,5S,6R,8S)-6-(benzoyloxymethyl)-3,8-dihydroxy-4,7-dioxabicyclo[3.2.1]octane-3-carboxylate 380.15 57333160 BXGC0028393 n.a C26H28O13 UFNILYRCPSTPHP-BPCUWKSQSA-N OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)ccc1c2oc(=O)cc1 InChI=1S/C26H28O13/c1-33-14-7-12(8-15(34-2)24(14)39-26-21(32)20(31)19(30)16(9-27)37-26)22-17(10-28)36-25-13(35-22)5-3-11-4-6-18(29)38-23(11)25/h3-8,16-17,19-22,26-28,30-32H,9-10H2,1-2H3/t16-,17-,19-,20+,21-,22-,26+/m1/s1 (2R,3R)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 548.15 45482326 CHEMBL575616 BXGC0028394 n.a C15H26O BMYYECWIIFVCQD-UHFFFAOYSA-N CC(=CCCC1(C)C2CCC(C1(C)O)C2)C InChI=1S/C15H26O/c1-11(2)6-5-9-14(3)12-7-8-13(10-12)15(14,4)16/h6,12-13,16H,5,7-10H2,1-4H3 2,3-dimethyl-2-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol 222.2 6429259 BXGC0028395 n.a C21H30O11 DVSAVJDBCDKNLG-URAWFQMKSA-N C/C=C\c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3-7,11,14-27H,8-9H2,1-2H3/b4-3-/t11-,14+,15-,16+,17-,18+,19+,20-,21+/m0/s1 458.18 BXGC0028396 n.a C15H18O3 LMSPQIDVRZANSJ-CABCVRRESA-N Cc1coc(c1)C[C@]1(C)CC[C@@H](O1)c1cocc1 InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3/t14-,15+/m1/s1 246.13 BXGC0028397 Murrayatin C20H26O6 XAKVHDMPRFGESG-INIZCTEOSA-N COc1ccc2c(c1C[C@@H](C(O)(C)C)OC(=O)CC(C)C)oc(=O)cc2 InChI=1S/C20H26O6/c1-12(2)10-18(22)25-16(20(3,4)23)11-14-15(24-5)8-6-13-7-9-17(21)26-19(13)14/h6-9,12,16,23H,10-11H2,1-5H3/t16-/m0/s1 [(2S)-3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate 362.17 13917412 BXGC0028398 Forsythoside B C34H44O19 JMBINOWGIHWPJI-UHGJWLQISA-N OCC1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24+ [(2R,3R,4R,5R,6R)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 756.25 11972351 BXGC0028399 SMILASIDE F C44H46O20 QHZJEIGSGZHOHS-ZSXKYDPFSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(cc2)O)(COC(=O)/C=C/c2ccc(cc2)O)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)ccc1O InChI=1S/C44H46O20/c1-24(45)57-21-33-38(53)40(55)41(60-25(2)46)43(61-33)64-44(23-59-36(51)17-9-26-4-12-29(47)13-5-26)42(62-37(52)19-10-27-6-14-30(48)15-7-27)39(54)34(63-44)22-58-35(50)18-11-28-8-16-31(49)32(20-28)56-3/h4-20,33-34,38-43,47-49,53-55H,21-23H [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2 894.26 11658000 CHEMBL500983 BXGC0028400 (3R)-6,7-Dimethoxy-3-[(5S)-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-3H-2-Benzofuran-1-One C21H21NO6 JZUTXVTYJDCMDU-RBUKOAKNSA-N COc1c(OC)ccc2c1C(=O)O[C@H]2[C@H]1N(C)CCc2c1cc1OCOc1c2 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1 (3R)-6,7-dimethoxy-3-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one 383.14 656743 CHEMBL1441048 BXGC0028401 Meliatoosenin K C33H44O8 MPHDVQVMWMVZJO-USEYHYNESA-N C/C=C(/C(=O)O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]1(C)[C@H]1C[C@H](OC(=O)C)[C@@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)O)C)C)\C InChI=1S/C33H44O8/c1-8-17(2)29(37)41-25-14-23(35)30(4)16-39-26-27(30)33(25,7)22-13-24(40-18(3)34)31(5)20(19-11-12-38-15-19)9-10-21(31)32(22,6)28(26)36/h8,10-12,15,20,22-28,35-36H,9,13-14,16H2,1-7H3/b17-8+/t20-,22-,23+,24-,25-,26+,27-,28+,30+,31-,32-,33-/m 568.3 56950493 BXGC0028402 Yadanzioside A C32H44O16 QDQJWSSPAMZRIA-ZTROGVEHSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)C(C(C2=O)C)C[C@@H]2[C@@]45C3[C@@H](O)C(O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h8,11-13,15-16,19-26,28,33,36-40H,6-7,9-10H2,1-5H3/t12?,13?,15-,16-,19-,20+,21-,22 684.26 6324806 BXGC0028403 (+)-Isomenthone C10H18O NFLGAXVYCFJBMK-RKDXNWHRSA-N C[C@@H]1CC[C@@H](C(=O)C1)C(C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1 (2R,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one 154.14 70962 CHEMBL2272092 BXGC0028404 6-O-Demethyl menisporphine C18H13NO4 DKIZAXAMEQMBAF-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c3c2nccc3cc(c1O)OC InChI=1S/C18H13NO4/c1-22-10-3-4-11-12(8-10)17(20)15-14-9(5-6-19-16(11)14)7-13(23-2)18(15)21/h3-8,21H,1-2H3 307.08 86022376 BXGC0028405 n.a C21H26O6 WWNYZTBMVRRLJM-PACMGQIYSA-N COC(=O)[C@@]1(O)C=CC[C@@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)C[C@H](OC1=O)c1cocc1 InChI=1S/C21H26O6/c1-19-11-15(13-7-10-26-12-13)27-17(22)14(19)6-9-20(2)16(19)5-4-8-21(20,24)18(23)25-3/h4,7-8,10,12,14-16,24H,5-6,9,11H2,1-3H3/t14-,15+,16+,19-,20-,21+/m1/s1 374.17 BXGC0028406 fangchinoline C37H40N2O6 IIQSJHUEZBTSAT-WDYNHAJCSA-N COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 608.29 5458555 BXGC0028407 Fritillebic acid C22H34O4 KKBIKHQVYAXMFD-RMGCFARWSA-N CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]13[C@H]2CC[C@H](C3)[C@@H](C1)C(=O)O)C InChI=1S/C22H34O4/c1-13(23)26-18-8-9-21(4)16(20(18,2)3)7-10-22-11-14(5-6-17(21)22)15(12-22)19(24)25/h14-18H,5-12H2,1-4H3,(H,24,25)/t14-,15-,16-,17+,18-,21-,22+/m1/s1 362.25 101682665 BXGC0028408 Thymol isobutyrate C14H20O2 HTPVUEJWIFHSCK-UHFFFAOYSA-N Cc1ccc(c(c1)OC(=O)C(C)C)C(C)C InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3 (5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate 220.15 228738 BXGC0028409 9,12-Dihydroxy-15-nonadecenoic acid C19H36O4 RQJUILPBCUMSNT-GQCTYLIASA-N CCC/C=C/CCC(CCC(CCCCCCCC(=O)O)O)O InChI=1S/C19H36O4/c1-2-3-4-6-9-12-17(20)15-16-18(21)13-10-7-5-8-11-14-19(22)23/h4,6,17-18,20-21H,2-3,5,7-16H2,1H3,(H,22,23)/b6-4+ (E)-9,12-dihydroxynonadec-15-enoic acid 328.26 5316811 BXGC0028410 11-Oxotriacontanoic acid C30H58O3 HZSPEMFCEKPTSF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCC(=O)O InChI=1S/C30H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30(32)33/h2-28H2,1H3,(H,32,33) 11-oxotriacontanoic acid 466.44 5320340 BXGC0028411 4',7'-O-Methylamentoflavone C32H22O10 OVCFMRWVQJAWDY-UHFFFAOYSA-N COc1ccc(cc1c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C32H22O10/c1-39-24-8-5-16(26-12-21(36)30-20(35)10-18(34)11-28(30)41-26)9-19(24)29-27(40-2)14-23(38)31-22(37)13-25(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-35,38H,1-2H3 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 566.12 5494869 CHEMBL208988 BXGC0028412 n.a C45H70O14 YKLGELMBDBKQNV-WNGNJHFXSA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1COC[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)COC[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@H]1CC2=CC[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C)CC[C@@](C3=O)(O)c1ccoc1C InChI=1S/C45H70O14/c1-24-32(22-54-21-30-17-40(52-8)42(47)27(4)57-30)37(50-6)16-29(56-24)20-53-23-33-25(2)58-41(18-38(33)51-7)59-39-15-28-9-10-31-35(44(28,5)19-36(39)46)11-13-45(49,43(31)48)34-12-14-55-26(34)3/h9,12,14,24-25,27,29-33,35-42,46-47,49H,10-11, 834.48 BXGC0028413 n.a C20H30O6 MXSMLDVUIRKKID-LVRIPYRNSA-N O[C@@H]1/C(=C/[C@]23O[C@@]3(C[C@@H]([C@@H]2O)C)C(=O)[C@@H]([C@@H]([C@@H]2[C@@H]([C@@H]1O)C2(C)C)O)C)/C InChI=1S/C20H30O6/c1-8-6-19-16(24)9(2)7-20(19,26-19)17(25)10(3)14(22)11-12(18(11,4)5)15(23)13(8)21/h6,9-16,21-24H,7H2,1-5H3/b8-6+/t9-,10+,11-,12-,13+,14-,15-,16-,19-,20-/m0/s1 366.2 BXGC0028414 Curcumenol C15H22O2 ISFMXVMWEWLJGJ-JURCDPSOSA-N CC(=C1C[C@]23O[C@@]1(O)C=C([C@@H]3CC[C@@H]2C)C)C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15-/m0/s1 234.16 12304275 CHEMBL2367910 BXGC0028415 5beta-Hydroxycostic acid C15H22O3 UEQIFFFWXPAQCB-YUELXQCFSA-N OC(=O)C(=C)[C@@H]1CC[C@@]2([C@@](C1)(O)C(=C)CCC2)C InChI=1S/C15H22O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14-,15+/m1/s1 2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid 250.16 637286 BXGC0028416 Baptitoxine C11H14N2O ANJTVLIZGCUXLD-GKAPJAKFSA-N O=c1cccc2n1CC1CNC[C@@H]2C1 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8?,9-/m0/s1 190.11 6713952 BXGC0028417 1alpha,3beta,4beta-p-menthane-3,8-diol C10H20O2 LMXFTMYMHGYJEI-XHNCKOQMSA-N C[C@H]1CC[C@@H]([C@@H](C1)O)C(O)(C)C InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m0/s1 (1R,2S,5S)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol 172.15 22214620 BXGC0028418 Uvarigranol G C21H20O7 AWCUZBLYCWUTRL-DCXXXQMHSA-N O=C(c1ccccc1)OC[C@@]1(O)[C@H](O)C=C[C@H]([C@@H]1O)OC(=O)c1ccccc1 InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17-,18+,21-/m1/s1 [(1R,2R,5R,6S)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate 384.12 10883503 BXGC0028419 n.a C20H30O6 INCMDIJYMIPCKW-CQPSFOOVSA-N OC[C@@]1(C)[C@H](O)CC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C20H30O6/c1-9-15-10(22)6-12-18(2)5-4-13(23)19(3,8-21)11(18)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15+,17+,18+,19+,20-/m0/s1 366.2 90670211 CHEMBL3233969 BXGC0028420 CussosaponinD C47H76O17 XAHAMCWHNGNRCT-KOTCQDFQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H76O17/c1-21-10-15-47(42(58)64-40-37(57)35(55)33(53)26(19-49)61-40)17-16-45(6)23(30(47)22(21)2)8-9-28-44(5)13-12-29(43(3,4)27(44)11-14-46(28,45)7)62-41-38(31(51)24(50)20-59-41)63-39-36(56)34(54)32(52)25(18-48)60-39/h8,21-22,24-41,48-57H,9-20H2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5 912.51 101190561 BXGC0028421 n.a C32H45NO9 YUGVPMDSXOGQHN-NRBKXCDDSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@@H]2[C@H](O)[C@@H]1[C@@]([C@@H](N4CC)OC)(C)CC[C@@H]3O)OC(=O)c1ccc(c(c1)OC)OC InChI=1S/C32H45NO9/c1-7-33-27-23-24(35)26-30(2,29(33)41-6)11-10-21(34)32(26,27)17-13-16-20(40-5)14-31(23,37)22(17)25(16)42-28(36)15-8-9-18(38-3)19(12-15)39-4/h8-9,12,16-17,20-27,29,34-35,37H,7,10-11,13-14H2,1-6H3/t16-,17-,20+,21+,22-,23+,24+,25+,26-,27-,2 587.31 BXGC0028422 ent-Epifisetinidol-4beta-ol C15H14O6 OFZBQQUVMQGHDJ-KKUMJFAQSA-N Oc1ccc2c(c1)O[C@H]([C@H]([C@H]2O)O)c1ccc(c(c1)O)O InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14-,15-/m0/s1 (2S,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7-triol 290.08 44257142 BXGC0028423 Saikosaponin R C49H80O19 IMTGLMLLKOOUQM-YOSAWNMDSA-N OCC[C@]1(C)CCC2(C(=C3C=CC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C1)CO InChI=1S/C49H80O19/c1-23-32(56)39(67-43-40(36(60)34(58)27(20-52)65-43)68-41-37(61)35(59)33(57)26(19-51)64-41)38(62)42(63-23)66-31-10-11-45(3)28(46(31,4)21-53)9-12-47(5)29(45)8-7-24-25-17-44(2,15-16-50)13-14-49(25,22-54)30(55)18-48(24,47)6/h7-8,23,26-43,50 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4- 972.53 6325953 BXGC0028424 4,7-dimethoxyphenanthren-2-ol C16H14O3 BLEJCVUXRRNLMA-UHFFFAOYSA-N COc1cc(O)cc2c1c1ccc(cc1cc2)OC InChI=1S/C16H14O3/c1-18-13-5-6-14-10(8-13)3-4-11-7-12(17)9-15(19-2)16(11)14/h3-9,17H,1-2H3 4,7-dimethoxyphenanthren-2-ol 254.09 11557896 CHEMBL497447 BXGC0028425 Neobavaisoflavone C20H18O4 OBGPEBYHGIUFBN-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)C InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one 322.12 5320053 246522 CHEMBL512693 BXGC0028426 n.a C20H30O5 XVMRFXLOVBJZJH-ZRRGBTDESA-N CC[C@H](C(=O)O[C@H]1C/C=C(\C)/[C@@H](O)C[C@@H]2[C@@H](/C=C/1\C)OC(=O)[C@@H]2C)C InChI=1S/C20H30O5/c1-6-11(2)19(22)24-17-8-7-12(3)16(21)10-15-14(5)20(23)25-18(15)9-13(17)4/h7,9,11,14-18,21H,6,8,10H2,1-5H3/b12-7+,13-9+/t11-,14-,15+,16+,17+,18-/m1/s1 350.21 BXGC0028427 3-Ethyl-3-methylheptane C10H22 HSOMNBKXPGCNBH-UHFFFAOYSA-N CCCCC(CC)(CC)C InChI=1S/C10H22/c1-5-8-9-10(4,6-2)7-3/h5-9H2,1-4H3 3-ethyl-3-methylheptane 142.17 140213 BXGC0028428 (R)-2-METHYLPENTANOL C6H14O PFNHSEQQEPMLNI-ZCFIWIBFSA-N CCC[C@H](CO)C InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1 (2R)-2-methylpentan-1-ol 102.1 637757 BXGC0028429 Globuxanthone E C37H30O9 SXUKJQYYMVBYFN-UHFFFAOYSA-N COc1c(c2ccc(c3c2c(=O)c2c(o3)cc3c(c2)OC(C=C3)(C)C)CC=C(C)C)c2oc3cccc(c3c(=O)c2c(c1O)O)O InChI=1S/C37H30O9/c1-17(2)9-10-18-11-12-20(26-30(39)21-16-24-19(13-14-37(3,4)46-24)15-25(21)45-34(18)26)27-35-29(32(41)33(42)36(27)43-5)31(40)28-22(38)7-6-8-23(28)44-35/h6-9,11-16,38,41-42H,10H2,1-5H3 2,2-dimethyl-7-(3-methylbut-2-enyl)-10-(1,2,8-trihydroxy-3-methoxy-9-oxoxanthen-4-yl)pyrano[2,3-b]xanthen-11-one 618.19 5317659 BXGC0028430 n.a C15H22O3 TXSIFZZILWRCIY-UNQRXGODSA-N C/C/1=C\[C@H]2OC(=O)[C@@H]([C@H]2[C@H](CC(=CCC1)C)O)C InChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5?,10-8+/t11-,12+,13-,14+/m1/s1 250.16 BXGC0028431 (2R)-N-[(1S,2S,3R,7E)-1-(Hydroxymethyl)-2,3-dihydroxy-7-nonadecenyl]-2-hydroxytetracosaneamide C44H87NO5 UATBZUNZVILTAU-QZHBDNGUSA-N CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCCCC)O)O)CO)O)O InChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h29,31,40-43,46-49H,3-28,30,32-39H2,1-2H3,(H,45,50)/b31-29+/t40-,41+,42+,43-/m0/s1 (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyicos-8-en-2-yl]tetracosanamide 709.66 102279958 BXGC0028432 n.a C15H26O2 FPSDOHYYKFXKFR-FAAHXZRKSA-N CC(=CCC[C@H]([C@@H]1C[C@@H](O)C(=C[C@H]1O)C)C)C InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11-,13+,14-,15-/m1/s1 238.19 BXGC0028433 1-Ketoisocyptotanshinone C19H18O4 FUWBBIWGILZPAC-UHFFFAOYSA-N CC1COC2=C1C(=O)C(=O)c1c2ccc2c1C(=O)CCC2(C)C InChI=1S/C19H18O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9H,6-8H2,1-3H3 1,6,6-trimethyl-1,2,7,8-tetrahydronaphtho[1,2-g][1]benzofuran-9,10,11-trione 310.12 85086900 BXGC0028434 (R)-2-Amino-1-phenylethanol C8H11NO ULSIYEODSMZIPX-QMMMGPOBSA-N NC[C@@H](c1ccccc1)O InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m0/s1 (1R)-2-amino-1-phenylethanol 137.08 6951165 CHEMBL19363 BXGC0028435 4alpha-Hydroperoxy-5-enovatodiolide C20H24O6 WSXLFQQZQWNCIS-OPOAMCISSA-N OO[C@]1(C)/C=C/CC2=C[C@H](OC2=O)C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C InChI=1S/C20H24O6/c1-12-9-15-11-14(19(22)24-15)5-4-7-20(3,26-23)8-6-16-13(2)18(21)25-17(16)10-12/h4,7,10-11,15-17,23H,2,5-6,8-9H2,1,3H3/b7-4+,12-10+/t15-,16-,17+,20-/m1/s1 360.16 24970923 CHEMBL512307 BXGC0028436 Polyphyllin F C51H82O20 PLDYAXVZGBUCAG-JAPCNKQPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5C[C@H]5[C@@H]4[C@H](C)[C@]4(O5)CC[C@H](CO4)C)C)C3)C)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-47-41(61)38(58)35(55)31(18-52)67-47)43(69-46-40(60)37(57)34(54)23(4)64-46)42(24(5)65-48)68-45-39(59)36(56)33(53)22(3)63-45/h 1014.54 102594502 BXGC0028437 Cuneatin C17H12O6 BHIIMRBCELSOFD-UHFFFAOYSA-N COc1cc2OCOc2cc1c1coc2c(c1=O)ccc(c2)O InChI=1S/C17H12O6/c1-20-13-6-16-15(22-8-23-16)5-11(13)12-7-21-14-4-9(18)2-3-10(14)17(12)19/h2-7,18H,8H2,1H3 7-hydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one 312.06 5385091 CHEMBL519221 BXGC0028438 5-(methoxymethyl)furan-2-carbaldehyde C7H8O3 ASHVULSQMDWKFO-UHFFFAOYSA-N COCc1ccc(o1)C=O InChI=1S/C7H8O3/c1-9-5-7-3-2-6(4-8)10-7/h2-4H,5H2,1H3 5-(methoxymethyl)furan-2-carbaldehyde 140.05 74711 BXGC0028439 2,4,6-Trihydroxy-3-(3,3-Dimethylallyl)Acetophenone C13H16O4 VSODLHSFRVYYBZ-UHFFFAOYSA-N CC(=CCc1c(O)cc(c(c1O)C(=O)C)O)C InChI=1S/C13H16O4/c1-7(2)4-5-9-10(15)6-11(16)12(8(3)14)13(9)17/h4,6,15-17H,5H2,1-3H3 1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone 236.1 11687311 CHEMBL1241050 BXGC0028440 n.a C4H3Br3O ARCXGYKRXLSYCC-IWQZZHSRSA-N BrCC(=O)/C(=C/Br)/Br InChI=1S/C4H3Br3O/c5-1-3(7)4(8)2-6/h1H,2H2/b3-1- (Z)-1,3,4-tribromobut-3-en-2-one 303.77 23426736 BXGC0028441 Goshonoside F5 C32H54O13 QIOMMMCQFIBVKA-PPQBIMEKSA-N OC[C@H]1O[C@@H](OC/C=C(/CC[C@@H]2C(=C)CC[C@H]3[C@@]2(C)CC[C@H]([C@]3(C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H54O13/c1-16(10-12-42-29-27(40)25(38)23(36)19(13-33)44-29)5-7-18-17(2)6-8-21-31(18,3)11-9-22(35)32(21,4)15-43-30-28(41)26(39)24(37)20(14-34)45-30/h10,18-30,33-41H,2,5-9,11-15H2,1,3-4H3/b16-10+/t18-,19-,20-,21+,22-,23-,24-,25+,26+,27-,28-,29-,3 (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-t 646.36 13855771 BXGC0028442 (8alpha,9beta,13alpha,14beta,17alpha,18beta)-21,21-Dimethyl-29,30-dinorgammacerane-2alpha,3beta,22alpha-triol C30H52O3 UDYWSIQCDWKDPW-LWQWOSQPSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC([C@@H]1O)(C)C)C InChI=1S/C30H52O3/c1-25(2)15-16-27(5)18(23(25)32)11-13-29(7)21(27)9-10-22-28(6)17-19(31)24(33)26(3,4)20(28)12-14-30(22,29)8/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20+,21+,22+,23-,24+,27-,28+,29+,30+/m1/s1 (2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-2,3,9-triol 460.39 21574577 BXGC0028443 Randianin C42H68O13 KZIQZLSHACGNHX-VTJHUYENSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC=C3[C@@]2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)[C@@H](C([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-32(49)33(29(46)24(20-44)53-35)55-34-31(48)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22?,23-,24-,25?,26 (6aS)-10-[(2R,3R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 780.47 10417791 BXGC0028444 Triptobenzene N C20H26O3 AILBGNUDAQUSML-MISYRCLQSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(C)C)C InChI=1S/C20H26O3/c1-12(2)13-5-6-15-14(9-13)16(22)10-17-19(15,3)8-7-18(23)20(17,4)11-21/h5-6,9,12,17,21H,7-8,10-11H2,1-4H3/t17-,19-,20-/m1/s1 (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione 314.19 21672229 CHEMBL444235 BXGC0028445 Parinaric acid C18H28O2 IJTNSXPMYKJZPR-OAUSVTMXSA-N CC/C=C\C=C\C=C\C=C/CCCCCCC[14C](=O)O InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-/i18+2 (9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid 276.21 10378843 BXGC0028446 Quercetin 3-rutinoside-7-glucoside C33H40O21 SPUFXPFDJYNCFD-YQJBXTIASA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,2 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 772.21 10190763 BXGC0028447 Abrisapogenol J C30H48O3 JWLMOLHANODCQP-XJNUBZBUSA-N O=C1CC2=C3CC(C)(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O InChI=1S/C30H48O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)23(33)17-25/h21-24,32-33H,9-17H2,1-8H3/t21-,22-,23+,24+,27+,28-,29+,30+/m0/s1 (4R,4aR,6aR,6aS,6bR,8aR,10S,12aS)-4,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14-dodecahydro-1H-picen-13-one 456.36 21594179 BXGC0028448 O-Phenylhydroxylamine C6H7NO UOKZUTXLHRTLFH-UHFFFAOYSA-N NOc1ccccc1 InChI=1S/C6H7NO/c7-8-6-4-2-1-3-5-6/h1-5H,7H2 O-phenylhydroxylamine 109.05 2794249 CHEMBL1213940 BXGC0028449 (+)-Ventiloquinone L Methyl Ether C17H18O5 ZFNNECVFPZCUIB-DTWKUNHWSA-N COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C1)C InChI=1S/C17H18O5/c1-8-5-11-14(9(2)22-8)17(19)15-12(16(11)18)6-10(20-3)7-13(15)21-4/h6-9H,5H2,1-4H3/t8-,9+/m0/s1 (1R,3S)-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione 302.12 11822781 CHEMBL594259 BXGC0028450 pelargonidin-3-glucoside C21H20O10 ABVCUBUIXWJYSE-LYSKGYAKSA-O OCC1O[C@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)C(C([C@@H]1O)O)O InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16?,17-,18?,19?,21+/m1/s1 (2R,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 434.12 44256621 BXGC0028451 N-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-(Dimethylamino)-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Ethyl]-N-Methylacetamide C26H44N2O DNVZSDMHLPWULM-YPWXQOIPSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)N(C)C)C)C(=O)C InChI=1S/C26H44N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24H,9-16H2,1-7H3/t17-,20-,21-,22+,23-,24-,25-,26+/m0/s1 N-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide 400.35 44357881 50421631 CHEMBL136765 BXGC0028452 Rugosachromenone A C17H14O8 WEMFCNJAKPAGGS-GUYCJALGSA-N COC(=O)[C@]1(O)[C@@H](O)C=COc2c1c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C17H14O8/c1-23-16(21)17(22)13(20)6-7-24-15-14(17)11(19)8-12(25-15)9-2-4-10(18)5-3-9/h2-8,13,18,20,22H,1H3/t13-,17-/m0/s1 methyl (5R,6S)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6H-pyrano[2,3-b]oxepine-5-carboxylate 346.07 72701620 CHEMBL2431350 BXGC0028453 Tenuifoliose A C62H76O35 RJPARMWPLSCFEP-GHYLLPHPSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(cc1)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)OC(=O) InChI=1S/C62H76O35/c1-27(66)83-24-39-51(86-29(3)68)53(92-58-48(78)46(76)43(73)36(21-63)87-58)50(80)60(89-39)93-54-52(91-42(72)19-14-31-12-17-34(70)35(20-31)82-4)40(25-84-28(2)67)90-61(55(54)94-59-49(79)47(77)44(74)37(22-64)88-59)97-62(26-85-41(71)18-13-30 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[( 1380.42 6326139 BXGC0028454 lactucaside C26H32O13 PVLQCQIILHIDGG-XRPFRUPTSA-N OC[C@H]1O[C@@H](O[C@@H]2O[C@@H](C3C2[C@H](O[C@H]3O)c2ccc(c(c2)OC)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O13/c1-34-14-7-10(3-5-12(14)28)22-17-18(23(37-24(17)33)11-4-6-13(29)15(8-11)35-2)25(38-22)39-26-21(32)20(31)19(30)16(9-27)36-26/h3-8,16-33H,9H2,1-2H3/t16-,17?,18?,19-,20+,21-,22-,23-,24-,25+,26+/m1/s1 (2S,3R,4S,5S,6R)-2-[[(1S,3R,4S,6S)-3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 552.18 11103620 BXGC0028455 cyclohexenol C6H10O QHDHNVFIKWGRJR-UHFFFAOYSA-N OC1=CCCCC1 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h4,7H,1-3,5H2 cyclohexen-1-ol 98.07 637939 BXGC0028456 n.a C30H50O TWHJFXMQVDTKEL-ARAIPBQVSA-N CC([C@H]1CC[C@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@@H]2CCC(=O)[C@@H]1C)C)C)C)C InChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19-21,23-25H,9-18H2,1-8H3/t20-,21+,23-,24-,25-,26+,27+,28-,29-,30+/m0/s1 426.39 BXGC0028457 maistemonine C23H29NO6 SKYPPFSYUDCEQR-IGDIMQITSA-N COC1=C(C)C(=O)O[C@@]21C(=O)C(=C1[C@@]32CC[C@H](N3CCCC1)[C@@H]1C[C@@H](C(=O)O1)C)C InChI=1S/C23H29NO6/c1-12-11-17(29-20(12)26)16-8-9-22-15(7-5-6-10-24(16)22)13(2)18(25)23(22)19(28-4)14(3)21(27)30-23/h12,16-17H,5-11H2,1-4H3/t12-,16-,17-,22+,23+/m0/s1 415.2 6426911 CHEMBL1394235 BXGC0028458 taiwaniaquinone D C20H24O4 RQYVSWXPOCVYOG-HXUWFJFHSA-N O=CC1=C2C(C)(C)CCC[C@@]2(C2=C1C(=C(C(C)C)C(=O)C2=O)O)C InChI=1S/C20H24O4/c1-10(2)12-15(22)13-11(9-21)18-19(3,4)7-6-8-20(18,5)14(13)17(24)16(12)23/h9-10,22H,6-8H2,1-5H3/t20-/m1/s1 (4aS)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-3,4-dihydro-2H-fluorene-9-carbaldehyde 328.17 11962188 BXGC0028459 adicardin C20H24O12 SXPBJYHKMRWZNA-ZITSYKRSSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one 456.13 14236613 CHEMBL1719219 BXGC0028460 (4S,7R,7aS,8aS)-4-[(1R)-1,5-Dimethyl-4-hexenyl]-7-methyl-1,4,5,6,7,7a,8,8a-octahydro-3H-cyclopropa[3,4]cycloocta[1,2-c]furan-3-one C20H30O2 GWENPRUHSSRYLN-NRKLIOEPSA-N CC(=CCC[C@H]([C@@H]1CC[C@@H](C)[C@H]2[C@@H](C3=C1C(=O)OC3)C2)C)C InChI=1S/C20H30O2/c1-12(2)6-5-7-13(3)15-9-8-14(4)16-10-17(16)18-11-22-20(21)19(15)18/h6,13-17H,5,7-11H2,1-4H3/t13-,14-,15+,16+,17+/m1/s1 302.22 23426901 BXGC0028461 5,7,4'-Trihydroxy-3,3'-dimethoxy-6,8-dimethylflavone C19H18O7 UTOJBBXYXTWQDE-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(C)c(O)c(c(c2c(=O)c1OC)O)C InChI=1S/C19H18O7/c1-8-14(21)9(2)17-13(15(8)22)16(23)19(25-4)18(26-17)10-5-6-11(20)12(7-10)24-3/h5-7,20-22H,1-4H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,8-dimethylchromen-4-one 358.11 25059076 BXGC0028462 sativene C15H24 VOBBUADSYROGAT-FQKPHLNHSA-N CC([C@H]1CC[C@@]2([C@@H]3[C@H]1[C@@H](CC3)C2=C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m1/s1 204.19 11830550 BXGC0028463 Acutuminine C19H24ClNO5 PXTPGGRVOOOTDS-NOENWEJRSA-N COC1=CC(=O)[C@@]2(C1)[C@@H](Cl)C[C@@]13[C@@]2(CCN1C)CC(=O)C(=C3OC)OC InChI=1S/C19H24ClNO5/c1-21-6-5-17-9-12(22)15(25-3)16(26-4)19(17,21)10-13(20)18(17)8-11(24-2)7-14(18)23/h7,13H,5-6,8-10H2,1-4H3/t13-,17-,18+,19+/m0/s1 381.13 9977155 BXGC0028464 n.a C14H20O3 LKMLLBCTPPDIRT-ZDUSSCGKSA-N COc1ccc(cc1[C@H](CC(C)C)O)C(=O)C InChI=1S/C14H20O3/c1-9(2)7-13(16)12-8-11(10(3)15)5-6-14(12)17-4/h5-6,8-9,13,16H,7H2,1-4H3/t13-/m0/s1 236.14 BXGC0028465 n.a C10H18O2 IZVTYOJWVVOBBO-OPRDCNLKSA-N CC([C@H]1CC=C([C@H]([C@@H]1O)O)C)C InChI=1S/C10H18O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4,6,8-12H,5H2,1-3H3/t8-,9-,10-/m1/s1 170.13 BXGC0028466 Crispioside B C26H42O9 XKXZHTWOHXJEOL-HMQRFDIMSA-N OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@]24[C@H]3CC[C@H](C2)[C@@](C4)(O)CO)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H42O9/c1-23-7-3-8-24(2,22(32)35-21-20(31)19(30)18(29)15(11-27)34-21)16(23)6-9-25-10-14(4-5-17(23)25)26(33,12-25)13-28/h14-21,27-31,33H,3-13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20-,21+,23-,24-,25+,26+/m1/s1 498.28 23635315 CHEMBL3357412 BXGC0028467 Cistanoside G C20H30O11 PUNXDBIVFUQAAC-FYQUPJIJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OCCc3ccc(cc3)O)O[C@H]([C@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H30O11/c1-9-13(23)18(31-20-16(26)15(25)14(24)12(8-21)30-20)17(27)19(29-9)28-7-6-10-2-4-11(22)5-3-10/h2-5,9,12-27H,6-8H2,1H3/t9-,12+,13+,14+,15-,16+,17+,18+,19+,20-/m0/s1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-2-[2-(4-hydroxyphenyl)ethoxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 446.18 11972316 BXGC0028468 n.a C21H30O7 XUPDHFIEIOXDJS-WRAZKPBKSA-N CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1CC[C@@]2(C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H30O7/c1-9-7-15-13(10(2)19(25)27-15)8-14-12(9)5-6-21(14,4)28-20-18(24)17(23)16(22)11(3)26-20/h7,11-18,20,22-24H,2,5-6,8H2,1,3-4H3/t11-,12-,13+,14+,15+,16-,17+,18+,20-,21+/m0/s1 394.2 BXGC0028469 Oxoishwarane C15H22O RFMRPDNVGQZVJI-NNKNWFAJSA-N C[C@@H]1CCC[C@@]23[C@@]1(C)C(=O)[C@H]1[C@@H](C2)[C@]1(C3)C InChI=1S/C15H22O/c1-9-5-4-6-15-7-10-11(13(10,2)8-15)12(16)14(9,15)3/h9-11H,4-8H2,1-3H3/t9-,10-,11-,13-,14-,15-/m1/s1 218.17 101603270 BXGC0028470 2-(4-Hydroxybenzyl)-5-methoxybibenzyl-3,3'-diol C22H22O4 YDUHMWDSDQEXHH-UHFFFAOYSA-N COc1cc(CCc2cccc(c2)O)c(c(c1)O)Cc1ccc(cc1)O InChI=1S/C22H22O4/c1-26-20-13-17(8-5-15-3-2-4-19(24)11-15)21(22(25)14-20)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3 3-[2-(3-hydroxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]-5-methoxyphenol 350.15 91542987 CHEMBL3966117 BXGC0028471 Monoolein C21H40O4 RZRNAYUHWVFMIP-GDCKJWNLSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1 [(2R)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate 356.29 11451146 OLC BXGC0028472 n.a C40H62O12 JJWSROGFOAZFRD-XJHXQDJXSA-N CO[C@@H]1/C=C/C=C(\C)/C[C@H](C)[C@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@]1(OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)\OC)\C)C InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-1 734.42 BXGC0028473 n.a C48H78O20 BNMGUJRJUUDLHW-BOCZEOJVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 974.51 BXGC0028474 n.a C36H40O8 NELSZIWJYBGDFE-IZMRYEIWSA-N CC(=O)O[C@@H]1C(=C)[C@@H](OC(=O)c2ccccc2)C[C@@H]2[C@@H](C2(C)C)/C=C(/C(=O)[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)[C@@H](C2)C)O)\C InChI=1S/C36H40O8/c1-20-17-26-27(35(26,5)6)18-28(43-33(39)24-13-9-7-10-14-24)22(3)31(42-23(4)37)29-30(21(2)19-36(29,41)32(20)38)44-34(40)25-15-11-8-12-16-25/h7-17,21,26-31,41H,3,18-19H2,1-2,4-6H3/b20-17+/t21-,26+,27-,28+,29+,30-,31-,36+/m1/s1 600.27 BXGC0028475 dehydrodieugenol C20H22O4 KETPSFSOGFKJJY-UHFFFAOYSA-N C=CCc1cc(OC)c(c(c1)c1cc(CC=C)cc(c1O)OC)O InChI=1S/C20H22O4/c1-5-7-13-9-15(19(21)17(11-13)23-3)16-10-14(8-6-2)12-18(24-4)20(16)22/h5-6,9-12,21-22H,1-2,7-8H2,3-4H3 2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)-6-methoxy-4-prop-2-enylphenol 326.15 165225 CHEMBL182629 BXGC0028476 n.a C42H68O7 HDMGBAIPRPMHLP-WUHTUYPVSA-N CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(COC(=O)CCCCCCCCC)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C42H68O7/c1-7-9-11-13-15-16-18-20-22-24-36(44)49-41-27-31(4)42(47)33(37(41)39(41,5)6)26-32(28-40(46)34(42)25-30(3)38(40)45)29-48-35(43)23-21-19-17-14-12-10-8-2/h25-26,31,33-34,37,46-47H,7-24,27-29H2,1-6H3/t31-,33+,34-,37-,40-,41+,42-/m1/s1 684.5 24813261 CHEMBL453004 BXGC0028477 cicutol C17H22O OGSBOMXZSBQDPF-SUTYWZMXSA-N CCCC/C=C/C=C/C=C/C#CC#CCCCO InChI=1S/C17H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h5-10,18H,2-4,15-17H2,1H3/b6-5+,8-7+,10-9+ (8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyn-1-ol 242.17 5315864 BXGC0028478 n.a C21H22O12 CZOXIGOPZRIBJM-CSMLZNMNSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)[C@H]2Oc3cc(O)cc(c3C(=O)[C@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18-,19-,20-,21-/m1/s1 466.11 BXGC0028479 n.a C31H48O7 QXLOOBQIYRMRDB-XRNAGEJKSA-N CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)O)\CCC=C(C)C)CC[C@@H]1[C@]2(C)[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)C InChI=1S/C31H48O7/c1-16(2)9-8-10-19(28(36)37)24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(34)27(35)31(23,7)30(20,6)15-22(24)38-18(4)32/h9,17,20-23,25-27,33-35H,8,10-15H2,1-7H3,(H,36,37)/b24-19-/t17-,20+,21-,22+,23+,25-,26-,27+,29-,30+,31-/m1/s1 532.34 BXGC0028480 Trachelanthamine C15H27NO4 BWQSLRZZOVFVHJ-OSFYFWSMSA-N CC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@H](O)C)O)C InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13+,15+/m1/s1 [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 285.19 11869576 BXGC0028481 Ethyl caprylate C10H20O2 YYZUSRORWSJGET-QOWOAITPSA-N CCCCCCC(C(=O)OCC)[2H] InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3/i9D ethyl 2-deuteriooctanoate 172.15 11052132 BXGC0028482 n.a C53H90O22 HSNRSZNBBFPVOH-WSDBZKCFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C53H90O22/c1-23(2)10-9-15-52(7,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(56)21-68-45)31-13-17-51(6)24-11-12-30-49(3,4)33(14-16-50(30,5)25(24)18-32(57)53(31,51)8)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)7 1078.59 BXGC0028483 3,6-Caryolanediol C15H26O2 SFJOMLIUSIKKRA-FUQNVFFISA-N O[C@H]1CC[C@]2(C[C@]1(C)CC[C@@H]1[C@@H]2CC1(C)C)O InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12+,14+,15-/m1/s1 238.19 21726648 CHEMBL3315225 BXGC0028484 n.a C14H22O7 LOSPKFCLBIRZGS-DZLLMUEISA-N CO[C@@H]([C@@]1(C[C@H](C)[C@@](C(=O)O1)(C)OC(=O)C)C(=O)OC)C InChI=1S/C14H22O7/c1-8-7-14(9(2)18-5,12(17)19-6)21-11(16)13(8,4)20-10(3)15/h8-9H,7H2,1-6H3/t8-,9+,13+,14-/m0/s1 302.14 BXGC0028485 n.a C35H58O5 JXDQIFYLLJWKEV-ZXAFJEAXSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C InChI=1S/C35H58O5/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(40-33-32(38)31(37)30(36)22(5)39-33)15-17-34(24,6)29(26)16-18-35(27,28)7/h9-10,19-23,25-33,36-38H,8,11-18H2,1-7H3/b10-9+/t21-,22+,23-,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-/m1/s1 (2R,3R,4R,5R,6S)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol 558.43 49797880 CHEMBL1170701 BXGC0028486 n.a C24H32O5 BHQDYXCKCJLWFC-RTTACRDPSA-N O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15,17-19,21,26,28H,4-5,7-12H2,1-2H3/t15-,17-,18-,19-,21-,22+,23-,24-/m1/s1 400.22 BXGC0028487 ampelopsin C C42H32O9 QDEHKEFWCRAFDN-WTEBWGKASA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@@H]2c3c4[C@@H]1[C@H](c1cc(O)cc(c1)O)[C@H](c4c(cc3O[C@H]2c1ccc(cc1)O)O)c1ccc(cc1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/m1/s1 680.2 59409135 BXGC0028488 Abieta-8,11,13-trien-15-ol C20H30O KNTUAMCNFGTJCE-FXAWDEMLSA-N CC1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H30O/c1-18(2)11-6-12-20(5)16-9-8-15(19(3,4)21)13-14(16)7-10-17(18)20/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1 2-[(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-ol 286.23 101586702 BXGC0028489 4',5,7-Trihydroxy-3-(6-O-beta-D-rhamnopyranosyl-beta-D-glucopyranosyloxy)flavone C27H30O15 RTATXGUCZHCSNG-WJJLTQTOSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,23-,26-,27+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 44445551 CHEMBL255020 BXGC0028490 (5E)-7-Oxozeaenol C19H22O7 NEQZWEXWOFPKOT-ULSULSEOSA-N COc1cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/C[C@@H](OC(=O)c2c(c1)O)C InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15-,18+/m0/s1 (2E,5S,6S,8E,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,8,14,16-pentaene-7,13-dione 362.14 9799061 50129126 CHEMBL1801950 BXGC0028491 n.a C40H46N2O17 JJUYPOGZDJZMIW-UAPHFTDVSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3cccnc3)[C@@H](O)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C40H46N2O17/c1-18-19(2)34(48)57-31-28(47)32(58-35(49)24-11-9-13-41-15-24)39(17-52-20(3)43)33(56-23(6)46)29(54-21(4)44)26-30(55-22(5)45)40(39,38(31,8)51)59-37(26,7)16-53-36(50)25-12-10-14-42-27(18)25/h9-15,18-19,26,28-33,47,51H,16-17H2,1-8H3/t18-, 826.28 BXGC0028492 Caesaldekarin K C23H34O5 ZHQLIGJFVLXIBU-HPXPNKTOSA-N CCO[C@]1(C)c2ccoc2C[C@H]2[C@H]1CC[C@@]1([C@]2(C)CCC[C@]1(C)C(=O)OC)O InChI=1S/C23H34O5/c1-6-28-22(4)15-8-12-23(25)20(2,10-7-11-21(23,3)19(24)26-5)17(15)14-18-16(22)9-13-27-18/h9,13,15,17,25H,6-8,10-12,14H2,1-5H3/t15-,17+,20-,21-,22+,23+/m1/s1 methyl (4S,4aS,6aR,7S,11aS,11bR)-7-ethoxy-4a-hydroxy-4,7,11b-trimethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate 390.24 11794759 BXGC0028493 Isogosferol C16H14O5 RTUPRHIHXSAWDP-UHFFFAOYSA-N O=c1ccc2c(o1)c(OCC(C(=C)C)O)c1c(c2)cco1 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,12,17H,1,8H2,2H3 9-(2-hydroxy-3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one 286.08 148619 BXGC0028494 Kachirachiranine C18H17NO3 ZHLISMCEGCAYID-CQSZACIVSA-N O=CN1CCc2c3[C@H]1Cc1ccccc1c3c(c(c2)O)OC InChI=1S/C18H17NO3/c1-22-18-15(21)9-12-6-7-19(10-20)14-8-11-4-2-3-5-13(11)17(18)16(12)14/h2-5,9-10,14,21H,6-8H2,1H3/t14-/m1/s1 (6aR)-2-hydroxy-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carbaldehyde 295.12 46895105 BXGC0028495 Cycloisolongifolene, 8,9-dehydro-9-formyl- C16H22O HXODQHBECCCMFP-UHFFFAOYSA-N O=CC1=CC23C4(C(C1)(C)C)C2CC(C3(C)C)C4 InChI=1S/C16H22O/c1-13(2)6-10(9-17)7-16-12-5-11(14(16,3)4)8-15(12,13)16/h7,9,11-12H,5-6,8H2,1-4H3 230.17 615367 BXGC0028496 goniothalactam C17H13NO4 UDPCZNQWXHKYPJ-UHFFFAOYSA-N COc1c(OC)cc2c3c1c1cc(O)ccc1cc3N=C2O InChI=1S/C17H13NO4/c1-21-13-7-11-14-12(18-17(11)20)5-8-3-4-9(19)6-10(8)15(14)16(13)22-2/h3-7,19H,1-2H3,(H,18,20) 295.08 10447198 CHEMBL228081 BXGC0028497 n.a C15H16O4 WOOBYFNNENQCSI-UHFFFAOYSA-N COc1c(O)cc(cc1O)CCc1cccc(c1)O InChI=1S/C15H16O4/c1-19-15-13(17)8-11(9-14(15)18)6-5-10-3-2-4-12(16)7-10/h2-4,7-9,16-18H,5-6H2,1H3 260.1 BXGC0028498 n.a C30H52O3 UFWDOQZJZKOECC-WJMGXSAOSA-N O[C@H]1C[C@@H](O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]1C(O)(C)C)C)C InChI=1S/C30H52O3/c1-25(2)20-13-16-29(7)22(30(20,8)24(32)17-23(25)31)10-9-21-27(5)14-11-18(26(3,4)33)19(27)12-15-28(21,29)6/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21+,22-,23-,24+,27-,28+,29+,30-/m0/s1 460.39 BXGC0028499 Myrtenate C10H14O2 XPHVDOXZJRTIMV-UHFFFAOYSA-M [O-]C(=O)C1=CCC2CC1C2(C)C InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/p-1 6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carboxylate 165.09 9543048 BXGC0028500 n.a C13H28 YFHGNGNLIWGTTR-CHWSQXEVSA-N CCCCCC[C@H]([C@@H](C(C)C)C)C InChI=1S/C13H28/c1-6-7-8-9-10-12(4)13(5)11(2)3/h11-13H,6-10H2,1-5H3/t12-,13-/m1/s1 184.22 BXGC0028501 beta-Sitosteryl stearate C47H84O2 ZXGIHLGVUYXAEI-QXKOIZLYSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C InChI=1S/C47H84O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h27,36-38,40-44H,8-26,28-35H2,1-7H3/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate 680.65 13828710 BXGC0028502 n.a C26H32O11 QYGUDVYIVKBTOX-IPGIRMFOSA-N OC[C@H]1O[C@@H](O[C@@]23[C@H](COC2=O)C[C@@H]2[C@@]3(C)CC=C3[C@@]2(C)C[C@H](OC3=O)c2ccco2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-24-9-15(14-4-3-7-33-14)35-21(31)13(24)5-6-25(2)17(24)8-12-11-34-23(32)26(12,25)37-22-20(30)19(29)18(28)16(10-27)36-22/h3-5,7,12,15-20,22,27-30H,6,8-11H2,1-2H3/t12-,15-,16+,17-,18+,19-,20+,22-,24+,25+,26-/m0/s1 520.19 BXGC0028503 Cissamine C20H23NO4 LKLWVKCEYSPQHL-HRAATJIYSA-O COc1cc2CC[N@+]3([C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC)C InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21+/m0/s1 (7R,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol 342.17 5316230 BXGC0028504 ADYNERIN C30H44O7 BYZQVAOKDQTHHP-NKSULPHASA-N CO[C@@H]1C[C@H](OC2CCC3(C(C2)CCC24C3CCC3(C4(O2)CCC3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19?,20?,21?,22-,23?,25+,26+,27?,28?,29?,30?/m1/s1 516.31 5316573 BXGC0028505 3',4',5,7-Tetrahydroxy-8-beta-D-glucopyranosylisoflavone C21H20O11 FONGWVNORDOJFQ-FFYOZGDPSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(c(c1)O)O)O InChI=1S/C21H20O11/c22-5-13-17(28)18(29)19(30)21(32-13)15-12(26)4-11(25)14-16(27)8(6-31-20(14)15)7-1-2-9(23)10(24)3-7/h1-4,6,13,17-19,21-26,28-30H,5H2/t13-,17-,18+,19-,21+/m1/s1 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 448.1 21676216 BXGC0028506 vittatine C16H17NO3 RPAORVSEYNOMBR-LYRGGWFBSA-N O[C@@H]1C=C[C@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15-,16+/m1/s1 271.12 398938 CHEMBL1971343 BXGC0028507 3-Oxoeudesma-1,11(13)-Dieno-12,6Alpha-Lactone C15H18O3 FMWJLZZXAZJJIY-OLNSGIQNSA-N O=C1C=C[C@]2([C@H]([C@@H]1C)[C@H]1OC(=O)C(=C)[C@@H]1CC2)C InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,9-10,12-13H,1,4,6H2,2-3H3/t9-,10+,12-,13+,15+/m1/s1 (3aS,5aS,9S,9aS,9bS)-5a,9-dimethyl-3-methylidene-3a,4,5,9,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione 246.13 325139 CHEMBL1940084 BXGC0028508 Dihydrosyringin C17H26O9 NBCWSGSBMHILQP-GAGVYUBLSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H26O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h6-7,12-15,17-22H,3-5,8H2,1-2H3/t12-,13-,14+,15-,17+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 374.16 71720642 CHEMBL2332681 BXGC0028509 n.a C15H22O2 IAEFGPNTEIJHNJ-DJUMBGJCSA-N CC/C=C\C/C=C\C[C@H]([C@@H](C/C=C\C#C)O)O InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5-,10-6-,11-9-/t14-,15-/m1/s1 234.16 BXGC0028510 n.a C30H16O8 YWRCOVRJJXHFBO-UHFFFAOYSA-N Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(O)cc(c3C(=O)c2c1c4c(C)cc2O)O)O InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)17-11(33)5-13(35)21-25(17)28-24-16(8(2)4-10(32)20(24)30(21)38)18-12(34)6-14(36)22(29(19)37)26(18)27(23)28/h3-6,31-36H,1-2H3 504.08 BXGC0028511 Dipterocarpol C30H50O2 NJICGAVMYWKCMW-GWJXCKMPSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)C InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 442.38 441676 CHEMBL224816 BXGC0028512 n.a C25H26O6 UWMYFCSRNMSQCQ-SQJMNOBHSA-N CC(=CCC[C@]1(C)C=Cc2c(O1)c(O)ccc2[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-16(6-7-18(27)24(17)31-25)21-13-20(29)23-19(28)11-15(26)12-22(23)30-21/h5-8,10-12,21,26-28H,4,9,13H2,1-3H3/t21-,25+/m0/s1 422.17 BXGC0028513 Ribonic acid C5H10O6 QXKAIJAYHKCRRA-BXXZVTAOSA-N OC[C@H]([C@H]([C@H](C(=O)O)O)O)O InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1 (2R,3R,4R)-2,3,4,5-tetrahydroxypentanoic acid 166.05 5460677 BXGC0028514 n.a C20H32O GUBJHRKIQYMLSM-UYYDSBOISA-N OC/C/1=C\C[C@H]2[C@H](CC[C@]2(C)C/C=C(/CCC1)\C)C(=C)C InChI=1S/C20H32O/c1-15(2)18-11-13-20(4)12-10-16(3)6-5-7-17(14-21)8-9-19(18)20/h8,10,18-19,21H,1,5-7,9,11-14H2,2-4H3/b16-10+,17-8-/t18-,19+,20+/m1/s1 288.25 BXGC0028515 mallotojaponin C24H28O8 GEWBQPFQVFANET-UHFFFAOYSA-N COc1c(Cc2c(O)c(CC=C(C)C)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C InChI=1S/C24H28O8/c1-10(2)7-8-14-20(28)15(22(30)18(13(5)26)21(14)29)9-16-23(31)17(12(4)25)19(27)11(3)24(16)32-6/h7,27-31H,8-9H2,1-6H3 1-[3-[[3-acetyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone 444.18 122659 CHEMBL487405 BXGC0028516 n.a C20H28O6 ROXAJHABJATWNH-GFGZCECFSA-N CC(CC(=O)O[C@@H]1/C(=C/CC[C@]2([C@H]([C@H]3[C@@H]([C@H]1O)C(=C)C(=O)O3)O2)C)/C)C InChI=1S/C20H28O6/c1-10(2)9-13(21)24-16-11(3)7-6-8-20(5)18(26-20)17-14(15(16)22)12(4)19(23)25-17/h7,10,14-18,22H,4,6,8-9H2,1-3,5H3/b11-7+/t14-,15-,16-,17-,18+,20+/m1/s1 364.19 BXGC0028517 7-Epi 10-Desacetyl Paclitaxel C45H49NO13 TYLVGQKNNUHXIP-DIYBZAJCSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3, 811.32 14355298 CHEMBL500852 BXGC0028518 17-hydroxy-ent-kaur-15-en-19-oic acid C20H30O3 XEQHVCXFKPCQNM-PMHNSBFUSA-N OCC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15+,16+,18-,19-,20+/m1/s1 318.22 71722009 CHEMBL3358080 BXGC0028519 Coriandrol acetate C12H20O2 UWKAYLJWKGQEPM-GFCCVEGCSA-N C=C[C@@](OC(=O)C)(CCC=C(C)C)C InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m1/s1 [(3S)-3,7-dimethylocta-1,6-dien-3-yl] acetate 196.15 6999980 BXGC0028520 (2aS)-4-[[(Methylthio)carbonyloxy]methyl]-5alpha-[6-O-[[[(1S)-1alpha-(beta-D-glucopyranosyloxy)-5beta-hydroxy-7-[[(methylthio)carbonyloxy]methyl]-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran]-4-yl]carbonyl]-beta-D-glucopyranosyloxy]-2aalpha,4aalpha,5, C36H44O22S2 ZYXYLRAAHSMUQG-OPHJVDMYSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)SC)C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C4[C@@H]5[C@H]3C(=C[C@@H]5OC4=O)COC(=O)SC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H44O22S2/c1-59-35(47)52-6-11-3-15(38)21-13(8-50-31(19(11)21)57-33-27(43)25(41)23(39)17(5-37)55-33)29(45)49-10-18-24(40)26(42)28(44)34(56-18)58-32-20-12(7-53-36(48)60-2)4-16-22(20)14(9-51-32)30(46)54-16/h3-4,8-9,15-28,31-34,37-44H,5-7,10H2,1-2H 892.18 6325098 BXGC0028521 n.a C15H22O3 HWHKIRDCABPGBQ-GFCCVEGCSA-N COC(=O)CC[C@@H](c1cc(C)ccc1O)C(C)C InChI=1S/C15H22O3/c1-10(2)12(6-8-15(17)18-4)13-9-11(3)5-7-14(13)16/h5,7,9-10,12,16H,6,8H2,1-4H3/t12-/m1/s1 250.16 BXGC0028522 2-Nonen-4-yne, (E)- C9H14 VSLJPTWFNWRVBG-HWKANZROSA-N CCCCC#C/C=C/C InChI=1S/C9H14/c1-3-5-7-9-8-6-4-2/h3,5H,4,6,8H2,1-2H3/b5-3+ (E)-non-2-en-4-yne 122.11 5367387 BXGC0028523 3beta-[2-O-(alpha-L-Rhamnopyranosyl)-alpha-L-arabinopyranosyloxy]-20,23-dihydroxylupane-28-oic acid 6-O-[4-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl ester C59H98O27 JJDRKUGCWIAGCT-NNXAVZJTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)C(O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([ InChI=1S/C59H98O27/c1-23-34(63)38(67)42(71)49(79-23)84-46-28(19-60)81-48(45(74)41(46)70)78-21-29-37(66)40(69)44(73)51(82-29)86-53(75)59-16-11-25(54(3,4)76)33(59)26-9-10-31-55(5)14-13-32(56(6,22-61)30(55)12-15-58(31,8)57(26,7)17-18-59)83-52-47(36(65)27(62) [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bS)-9-[(2S,3R,4S,5S)-4,5-dihydroxy- 1238.63 11829266 CHEMBL448809 BXGC0028524 Kushenol H C26H32O8 YWHHRFNOJTVNBI-HVVPNVAPSA-N COc1cc(O)c(c2c1C(=O)[C@H](O)[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14-,23+,25-/m1/s1 (2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one 472.21 44584091 CHEMBL516688 BXGC0028525 Kaempferol 7-O-rutinoside C27H30O15 SOVOSNMYOLGARG-QETNVOEASA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(39-9)38-8-15-18(31)21(34)24(37)27(42-15)40-12-6-13(29)16-14(7-12)41-25(22(35)19(16)32)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-21,23-24,26-31,33-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,24+,26+,27+/m0/s1 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 102225228 BXGC0028526 asiaticoside C48H78O19 WYQVAPGDARQUBT-LTLCQFKNSA-N OCC1O[C@@H](OCC2O[C@@H](OC(=O)C34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CCC3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)C([C@@H]([C@@H]2O)O)O)C([C@@H]([C@@H]1O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 [(2S,4R,5S)-6-[[(2R,4S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,6aR,6aS,6bR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexam 958.51 6713990 BXGC0028527 Beesioside K C37H58O11 QSNYUAFLCYWOJS-OBFRHMHYSA-N CC(=O)O[C@@H]1[C@H]2[C@@]3([C@]([C@@H]1O)(C)[C@@H]1CC[C@@H]4[C@@]5([C@@]1(CC3)C5)CC[C@@H](C4(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CO[C@@]1(O[C@@]2(C)CC1)C(O)(C)C InChI=1S/C37H58O11/c1-19(38)46-26-27-32(6)12-15-37(48-32,31(4,5)43)45-18-36(27)14-13-35-17-34(35)11-10-23(47-29-25(41)24(40)20(39)16-44-29)30(2,3)21(34)8-9-22(35)33(36,7)28(26)42/h20-29,39-43H,8-18H2,1-7H3/t20-,21+,22+,23+,24+,25-,26-,27-,28-,29+,32+,33-, 678.4 15908519 BXGC0028528 (8S)-3-Hydroxy-alpha-calacorene C15H20O YZHICMXANUYYLB-LBPRGKRZSA-N CC([C@@H]1CC=C(c2c1cc(C)c(c2)O)C)C InChI=1S/C15H20O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,7-9,12,16H,6H2,1-4H3/t12-/m0/s1 (5S)-3,8-dimethyl-5-propan-2-yl-5,6-dihydronaphthalen-2-ol 216.15 10220037 CHEMBL452210 BXGC0028529 (5S)-5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-One C20H24O5 IBRDIJPPEHZDQH-KRWDZBQOSA-N COc1cc(CCC(=O)C[C@H](CCc2ccc(cc2)O)O)ccc1O InChI=1S/C20H24O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,17,21-22,24H,4-5,9-10,13H2,1H3/t17-/m0/s1 (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one 344.16 54577337 CHEMBL1824572 BXGC0028530 Myricanol gentiobioside C33H46O15 MWHPGFTUVBRCFT-RXJPCBHTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c4CCCC[C@H](O)CCc5cc(c(c4)c(c3OC)OC)c(O)cc5)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H46O15/c1-43-30-19-12-16(5-3-4-6-17(35)9-7-15-8-10-20(36)18(19)11-15)29(31(30)44-2)48-33-28(42)26(40)24(38)22(47-33)14-45-32-27(41)25(39)23(37)21(13-34)46-32/h8,10-12,17,21-28,32-42H,3-7,9,13-14H2,1-2H3/t17-,21+,22+,23+,24+,25-,26-,27+,28+,32+ 682.28 11968787 BXGC0028531 hyaluronate C14H23NO11 WCDDVEOXEIYWFB-VXORFPGASA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(=O)O)O)[C@@H](C[C@@H]1O)N=C(O)C InChI=1S/C14H23NO11/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22)/t5-,6+,7-,8-,9-,10+,11+,13-,14+/m1/s1 (2S,3S,4R,5R,6R)-3-[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid 381.13 6852395 CHEMBL2110674 BXGC0028532 4-(Butan-2-yl)phenol C10H14O ZUTYZAFDFLLILI-MRVPVSSYSA-N CC[C@H](c1ccc(cc1)O)C InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3/t8-/m1/s1 4-[(2R)-butan-2-yl]phenol 150.1 38989049 H4Q BXGC0028533 1,2-benzenedicarboxylic acid C8H6O4 XNGIFLGASWRNHJ-ZNJHHHDMSA-N [18OH]C(=[18O])c1ccccc1C(=[18O])[18OH] InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i9+2,10+2,11+2,12+2 phthalic acid 166.03 10678810 BXGC0028534 4-ethoxybicyclo[3.2.0]hept-2-ene C9H14O VIFJCKJDUKYPNS-UHFFFAOYSA-N CCOC1C=CC2C1CC2 InChI=1S/C9H14O/c1-2-10-9-6-4-7-3-5-8(7)9/h4,6-9H,2-3,5H2,1H3 4-ethoxybicyclo[3.2.0]hept-2-ene 138.1 557661 BXGC0028535 TACCALONOLIDE R C36H46O14 ZRWWYVUAXZPRPW-OVBWWQGESA-N CC(=O)O[C@@H]1[C@H]2[C@@H]3[C@@H](OC(=O)C)[C@H]4[C@@H]([C@@]3(C)[C@H](C[C@@H]2[C@@]2(C(C1=O)(O)C[C@H]1[C@@H]([C@@H]2OC(=O)C)O1)C)OC(=O)C)[C@H](C)C=C1[C@]4(C)[C@](C)(O)C(=O)O1 InChI=1S/C36H46O14/c1-13-10-21-34(8,35(9,43)31(42)50-21)25-23(13)32(6)20(45-14(2)37)11-18-22(24(32)28(25)47-16(4)39)27(46-15(3)38)29(41)36(44)12-19-26(49-19)30(33(18,36)7)48-17(5)40/h10,13,18-20,22-28,30,43-44H,11-12H2,1-9H3/t13-,18+,19+,20+,22-,23+,24-,2 702.29 101259327 BXGC0028536 (2R)-2beta,5alpha-Bis(3,5-dimethoxy-4-hydroxyphenyl)-3alpha,4beta-dimethyltetrahydrofuran C22H28O7 CAUANPLJFMVCHO-LGYONYEGSA-N COc1cc(cc(c1O)OC)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3/t11-,12-,21-,22-/m1/s1 4-[(2R,3R,4R,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 404.18 102520996 BXGC0028537 n.a C17H25NO4 AETACSMBICRTEP-SYYWLGBQSA-N C/C/1=C\CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H](CC1)[C@H](CN=C(O)C)C(=O)O2 InChI=1S/C17H25NO4/c1-10-5-4-8-17(3)15(22-17)14-12(7-6-10)13(16(20)21-14)9-18-11(2)19/h5,12-15H,4,6-9H2,1-3H3,(H,18,19)/b10-5+/t12-,13-,14-,15-,17+/m0/s1 307.18 CHEMBL519906 BXGC0028538 n.a C70H103NO25 RIGMOJZGBOJERZ-JZLFYNROSA-N CO[C@@H]1C[C@H](O[C@@H]2CC[C@@]3([C@H](C2)CC[C@@]2([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@@]2(O)CC[C@]3(O)[C@@H](OC(=O)c2cccnc2)C)C)O)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@ InChI=1S/C70H103NO25/c1-36-60(93-54-30-46(82-9)61(37(2)86-54)94-55-31-47(83-10)62(38(3)87-55)95-56-32-48(84-11)63(39(4)88-56)96-65-59(76)58(75)57(74)49(35-72)91-65)45(81-8)29-53(85-36)90-44-22-23-66(6)43(28-44)21-24-69(79)50(66)33-51(92-52(73)20-19-41-16- 1357.68 BXGC0028539 gambogic acid C38H44O8 GEZHEQNLKAOMCA-WUSASQBISA-N CC(=CCc1c2OC34[C@@]5(C/C=C(\C(=O)O)/C)OC([C@H]4C[C@@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36+,37-,38? 628.3 6444190 BXGC0028540 n.a C30H48O7 APTNOIWSCDBIAS-HZLIGNSESA-N OCC1(CO)[C@@H](O)[C@@H](O)C[C@@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(C)C[C@@H](O)[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19+,20-,21-,22-,23+,26+,27-,28+,30-/m1/s1 520.34 BXGC0028541 J3.661.924D C10H14O5 AFGLVJBHCHBOML-KHFPWOERSA-N O[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@H](O)OC=C2C(=O)O InChI=1S/C10H14O5/c1-4-7(11)2-5-6(9(12)13)3-15-10(14)8(4)5/h3-5,7-8,10-11,14H,2H2,1H3,(H,12,13)/t4-,5+,7-,8+,10+/m0/s1 (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 214.08 25026155 BXGC0028542 hecogenin C27H42O4 QOLRLLFJMZLYQJ-AOHUWMDTSA-N C[C@@H]1CC[C@]2(OC1)O[C@@H]1[C@H]([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20+,21+,22+,24+,25+,26-,27+/m1/s1 430.31 44630317 BXGC0028543 KUSHENOL X C25H28O7 ZJRPDIPXWGIHRB-SBCNVUAESA-N CC(=CCC(C(=C)C)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2=O)O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,23,25-29,31H,3,6,9H2,1-2,4H3/t14?,23-,25+/m0/s1 (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 440.18 10599228 CHEMBL517073 BXGC0028544 n.a C27H38O11 UBVAFNHLMOOUAJ-YEMRPPDESA-N CC[C@@H]([C@H](C(=O)O[C@@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C(C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O)C InChI=1S/C27H38O11/c1-6-10(2)20(29)26(34)35-16-7-11(3)14-8-15(12(4)18(14)24-19(16)13(5)25(33)38-24)36-27-23(32)22(31)21(30)17(9-28)37-27/h10,14,16-24,27-32H,3,5-9H2,1-2,4H3/t10-,14-,16+,17+,18-,19+,20+,21+,22-,23+,24+,27+/m0/s1 538.24 BXGC0028545 Kudinoside D C48H78O15 YTOSVXMLPLNLRF-GDLTYAHRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C=CC3=C4C(CC[C@@]23C)[C@H](C)[C@@H]([C@H]([C@@]4(C)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O15/c1-21-22(2)25-13-17-46(8)26(32(25)48(10,57)23(21)3)11-12-30-45(7)16-15-31(44(5,6)29(45)14-18-47(30,46)9)61-43-40(63-41-37(55)35(53)33(51)24(4)59-41)39(27(50)20-58-43)62-42-38(56)36(54)34(52)28(19-49)60-42/h11-12,21-25,27-31,33-43,49-57H (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12-hydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,14a-dodecahydro-1H-picen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyox 894.53 11968677 BXGC0028546 ibogamine C19H24N2 LRLCVRYKAFDXKU-DYIBVVGTSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cccc2 InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13-,16-,19-/m0/s1 280.19 442109 CHEMBL467828 BXGC0028547 Asiaticoside D C48H78O18 SDRICUDLBWDVDW-QUVRKVDJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H](C3(C)C)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O18/c1-20-11-14-48(16-15-46(7)23(29(48)21(20)2)9-10-28-45(6)17-24(50)39(59)44(4,5)27(45)12-13-47(28,46)8)43(60)66-42-36(57)33(54)31(52)26(64-42)19-61-40-37(58)34(55)38(25(18-49)63-40)65-41-35(56)32(53)30(51)22(3)62-41/h9,20-22,24-42,49-59H, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12 942.52 102212084 BXGC0028548 Liatin C22H26O8 IYDOUDKESZDAFQ-SMIPTKNASA-N O=C(O[C@@H]1C[C@@]2(C)C=C[C@](O2)(/C(=C\C2[C@@H]1C(=C)C(=O)O2)/C)O)C/C=C/COC(=O)C InChI=1S/C22H26O8/c1-13-11-16-19(14(2)20(25)29-16)17(12-21(4)8-9-22(13,26)30-21)28-18(24)7-5-6-10-27-15(3)23/h5-6,8-9,11,16-17,19,26H,2,7,10,12H2,1,3-4H3/b6-5+,13-11-/t16?,17-,19+,21-,22+/m1/s1 418.16 5318986 BXGC0028549 n.a C38H62O16 YRTFCRUOMBADLE-FSYVICKASA-N OC[C@H]1O[C@@H](O[C@@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC=C3[C@]2(C)CC[C@@H](C3)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C38H62O16/c1-16(50-36-33(30(46)28(44)25(14-40)53-36)54-35-32(48)29(45)27(43)24(13-39)52-35)20-6-7-21-19-5-4-17-12-18(51-34-31(47)26(42)23(41)15-49-34)8-10-37(17,2)22(19)9-11-38(20,21)3/h4,16,18-36,39-48H,5-15H2,1-3H3/t16-,18+,19+,20-,21+,22+,23+, 774.4 BXGC0028550 n.a C15H20O4 IGBFMWSWMPOYEU-FDRIWYBQSA-N O=C1C[C@@H]2C(=O)O[C@H]3C[C@]2(C(C1)(C)C)C=C[C@]3(C)O InChI=1S/C15H20O4/c1-13(2)7-9(16)6-10-12(17)19-11-8-15(10,13)5-4-14(11,3)18/h4-5,10-11,18H,6-8H2,1-3H3/t10-,11+,14+,15-/m1/s1 264.14 21589283 BXGC0028551 n.a C70H113NO36 OZGFMVKUPIWDJL-GYCCRRPMSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3([C@H]([C@H]2O)O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)[C@H]([C@@H]([C@H]2N=C(O)C)O)O[C@@H]2O[C@H](CO)[C@H] InChI=1S/C70H113NO36/c1-27(75)71-38-42(81)49(105-58-46(85)43(82)40(79)32(18-72)100-58)34(22-96-56-47(86)48(31(77)21-94-56)104-57-45(84)39(78)30(76)20-95-57)102-55(38)103-37-12-13-65(6)35(64(37,4)5)11-14-66(7)36(65)10-9-28-29-17-63(2,3)15-16-70(29,52(88)51 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S, 1543.7 72737016 BXGC0028552 n.a C19H30O3 RPSMMZVJXWXNQX-DJNVUGKQSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2)O)C)C InChI=1S/C19H30O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h11-16,20-21H,3-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,18+,19+/m0/s1 (3S,5S,8S,9S,10R,13R,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 306.22 99571962 BXGC0028553 n.a C30H50O LPZCCMIISIBREI-VMZJTLAQSA-N C/C=C(\C(C)C)/CC[C@H](C1CCC2[C@]1(C)CCC1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24?,25+,26?,27?,28+,29-,30+/m1/s1 (3S,4S,5S,10S,13R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 BXGC0028554 (6S,8S,9E,11aR)-3,6,10-Trimethyl-8-methoxy-11aalpha-hydroxy-6,7,8,11-tetrahydrocyclodeca[b]furan-2,4(5H,11aH)-dione C16H22O5 HUMMQJKQFLFFLC-ZSLZYIOXSA-N CO[C@H]1C[C@H](C)CC(=O)C2=C(C(=O)O[C@@]2(C/C(=C/1)/C)O)C InChI=1S/C16H22O5/c1-9-5-12(20-4)6-10(2)8-16(19)14(13(17)7-9)11(3)15(18)21-16/h6,9,12,19H,5,7-8H2,1-4H3/b10-6+/t9-,12-,16+/m0/s1 (6S,8S,9E,11aR)-11a-hydroxy-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-2,4-dione 294.15 101574643 BXGC0028555 n.a C20H14O7 YUIZSECWBFMDCQ-UHFFFAOYSA-N CC(=O)Oc1cc2c(cc1OC(=O)C)oc1c2c(=O)oc2c1c(C)ccc2 InChI=1S/C20H14O7/c1-9-5-4-6-13-17(9)19-18(20(23)27-13)12-7-15(24-10(2)21)16(25-11(3)22)8-14(12)26-19/h4-8H,1-3H3 366.07 BXGC0028556 4,4'-(3alpha-Methyl-4-methylenetetrahydrofuran-2alpha,5beta-diyl)bis(2-methoxyphenol) C20H22O5 RHXVDBNZZTVOBN-CFGAKRJMSA-N COc1cc(ccc1O)[C@H]1O[C@@H]([C@@H](C1=C)C)c1ccc(c(c1)OC)O InChI=1S/C20H22O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-10,12,19-22H,1H2,2-4H3/t12-,19+,20+/m1/s1 4-[(2S,3R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-methyl-4-methylideneoxolan-2-yl]-2-methoxyphenol 342.15 73213151 BXGC0028557 n.a C21H20O11 VUGRLRAUZWGZJP-LHBNDYAWSA-N OC[C@H]1O[C@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17+,19+,20-,21+/m1/s1 448.1 BXGC0028558 n.a C36H44O4 TVOAGJMMOUCDTK-GGDJWZNVSA-N COc1cc(O)c(c2c1C=C[C@](O2)(C)CCC=C(C)C)C(=O)[C@@H]1[C@@H](CC=C(C)C)C(=CC[C@@H]1c1ccccc1)C InChI=1S/C36H44O4/c1-23(2)12-11-20-36(6)21-19-29-31(39-7)22-30(37)33(35(29)40-36)34(38)32-27(17-15-24(3)4)25(5)16-18-28(32)26-13-9-8-10-14-26/h8-10,12-16,19,21-22,27-28,32,37H,11,17-18,20H2,1-7H3/t27-,28+,32+,36-/m0/s1 540.32 BXGC0028559 Pseurata C C22H30O6 VXFWYBMANDCLHW-KKLUHXGFSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]13[C@H]2CC(=O)[C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C22H30O6/c1-10-17-12(24)8-14-21(5)7-6-16(28-11(2)23)20(3,4)13(21)9-15(25)22(14,18(10)26)19(17)27/h13-17,19,25,27H,1,6-9H2,2-5H3/t13-,14+,15-,16+,17-,19-,21-,22+/m1/s1 390.2 14756333 CHEMBL483119 BXGC0028560 Nigakilactone M C21H30O7 JTUXCVKEZIPSKW-WMJZPHELSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)C InChI=1S/C21H30O7/c1-9-6-12(27-5)18(25)19(3)11(9)7-13-20(4)17(19)16(24)15(23)10(2)21(20,26)8-14(22)28-13/h6,9-11,13,15-17,23-24,26H,7-8H2,1-5H3/t9-,10+,11+,13-,15+,16-,17-,19+,20-,21-/m1/s1 394.2 46173855 BXGC0028561 1-O-[3-O-(3-Methoxy-4-hydroxycinnamoyl)-beta-D-fructofuranosyl]-beta-D-fructofuranosyl 6-O-(4-hydroxycinnamoyl)-alpha-D-glucopyranoside C37H46O21 JBXOUDAZUBZWQI-RGCWGETQSA-N OC[C@@]1(OC[C@@]2(O[C@H]3O[C@H](COC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]3O)O)O)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)CO InChI=1S/C37H46O21/c1-51-22-12-19(4-9-21(22)42)6-11-27(44)55-34-30(47)24(14-39)56-36(34,16-40)53-17-37(33(50)29(46)23(13-38)57-37)58-35-32(49)31(48)28(45)25(54-35)15-52-26(43)10-5-18-2-7-20(41)8-3-18/h2-12,23-25,28-35,38-42,45-50H,13-17H2,1H3/b10-5+,11-6+ [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydro 826.25 101414918 BXGC0028562 Methyl Undec-10-Enoate C12H22O2 KISVAASFGZJBCY-UHFFFAOYSA-N C=CCCCCCCCCC(=O)OC InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3 methyl undec-10-enoate 198.16 8138 CHEMBL1591973 BXGC0028563 Myrtenol C10H16O RXBQNMWIQKOSCS-BDAKNGLRSA-N OCC1=CC[C@@H]2C[C@@H]1C2(C)C InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3/t8-,9+/m1/s1 [(1R,5R)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol 152.12 6973635 BXGC0028564 (9R,10R)-8,8-Dimethyl-9,10-dihydro-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9,10-diol 9-(2-methyl-2-butenoate) C19H20O6 KJWFOHVSTFGWGZ-OWTDREKGSA-N C/C=C(/C(=O)O[C@@H]1[C@H](O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C InChI=1S/C19H20O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,15,17,21H,1-4H3/b10-5+/t15-,17-/m1/s1 [(9R,10R)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate 344.13 102373118 BXGC0028565 2-ethylbenzimidazole C9H10N2 QHCCOYAKYCWDOJ-UHFFFAOYSA-N CCc1nc2c([nH]1)cccc2 InChI=1S/C9H10N2/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3,(H,10,11) 2-ethyl-1H-benzimidazole 146.08 15807 50404858 CHEMBL351569 BXGC0028566 2-Ethylhexanal C8H16O LGYNIFWIKSEESD-QMMMGPOBSA-N CCCC[C@@H](C=O)CC InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3/t8-/m0/s1 (2S)-2-ethylhexanal 128.12 1550855 BXGC0028567 physciosporin C19H15ClO8 JFEGOSMNEXLZRW-UHFFFAOYSA-N COC(=O)c1c(C)c2Oc3c(C(=O)Oc2c(c1O)C)c(C)c(c(c3C=O)O)Cl InChI=1S/C19H15ClO8/c1-6-11-17(9(5-21)14(23)12(6)20)27-15-7(2)10(18(24)26-4)13(22)8(3)16(15)28-19(11)25/h5,22-23H,1-4H3 methyl 8-chloro-10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate 406.05 71439318 BXGC0028568 n.a C20H34O3 QMPZNDBIBKPBLS-VFCLNGDNSA-N OC[C@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)[C@H](O)CCC1(C)C)O InChI=1S/C20H34O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17-,19+,20+/m1/s1 (1S)-1-[(2S,4aR,4bR,5R,8aR)-5-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol 322.25 11602232 BXGC0028569 alloxanthin C40H52O2 DVICWXUADSCSLL-DDEWRDOISA-N O[C@@H]1CC(=C(C(C1)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C)C InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 (1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-ol 564.4 6443740 BXGC0028570 cyclosativene C15H24 XBWACJDEQIZTPR-UHFFFAOYSA-N CC(C1CCC2(C3C1C1C(C21C)C3)C)C InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3 204.19 519960 BXGC0028571 Magnaldehyde E C16H14O3 GTEXHGPQCNGASJ-UHFFFAOYSA-N C=CCc1cc(ccc1O)c1cc(C=O)ccc1O InChI=1S/C16H14O3/c1-2-3-13-9-12(5-7-15(13)18)14-8-11(10-17)4-6-16(14)19/h2,4-10,18-19H,1,3H2 4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)benzaldehyde 254.09 5319190 CHEMBL251060 BXGC0028572 n.a C13H16O6 QXRAHTFDPBQKIM-SNVBAGLBSA-N OC[C@H](COC(=O)C=Cc1ccc(c(c1)OC)O)O InChI=1S/C13H16O6/c1-18-12-6-9(2-4-11(12)16)3-5-13(17)19-8-10(15)7-14/h2-6,10,14-16H,7-8H2,1H3/t10-/m1/s1 268.09 BXGC0028573 n.a C29H26O7 XPDHVQUZVFHQNW-HFEYRCFBSA-N CO[C@@H]([C@@H]1c2cc(O)cc(c2[C@H]([C@@H]1c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O InChI=1S/C29H26O7/c1-36-29(16-4-8-19(31)9-5-16)28-23-13-22(34)14-24(35)27(23)26(17-10-20(32)12-21(33)11-17)25(28)15-2-6-18(30)7-3-15/h2-14,25-26,28-35H,1H3/t25-,26-,28+,29+/m0/s1 486.17 BXGC0028574 n.a C23H20N4OS XXJNWQJWTGMXFZ-QLKAYGNNSA-N C/C=C(/C(=NCCc1c2scnc2c2c3c1[nH]c1ccccc1c3ccn2)O)\C InChI=1S/C23H20N4OS/c1-3-13(2)23(28)25-11-9-16-19-18-15(14-6-4-5-7-17(14)27-19)8-10-24-20(18)21-22(16)29-12-26-21/h3-8,10,12,27H,9,11H2,1-2H3,(H,25,28)/b13-3+ 400.14 73355237 CHEMBL2419312 BXGC0028575 Makisterone B C28H46O7 ZJISPMMPECVLMY-WVHOCYTBSA-N OCC(C(CC(C([C@H]1CC[C@@]2([C@]1(C)CCC1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C)C InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15?,16?,17?,19-,21+,22-,23-,24?,25+,26+,27?,28+/m0/s1 (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,7-trihydroxy-5,6-dimethylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 494.32 5319225 BXGC0028576 n.a C20H30O3 JHXMMAKVDKZILM-HRPFZTSVSA-N O=C1C[C@@]2(C)[C@@H]3C[C@@H]4C=C[C@@]3(CC[C@@H]2C([C@@H]1O)(C)C)C[C@]4(C)O InChI=1S/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3/t12-,14+,15-,16+,18+,19-,20+/m0/s1 318.22 BXGC0028577 Cardenolide B2 C30H44O8 CMISJAQHJNVINO-SEEOILKFSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)C[C@H]2[C@@]4([C@@H]3CC[C@]3([C@]4(O)CC[C@@H]3C3=CC(=O)OC3)C)O2)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O8/c1-16-26(32)21(34-4)14-25(36-16)37-19-5-8-27(2)18(12-19)13-23-30(38-23)22(27)7-9-28(3)20(6-10-29(28,30)33)17-11-24(31)35-15-17/h11,16,18-23,25-26,32-33H,5-10,12-15H2,1-4H3/t16-,18+,19+,20-,21-,22-,23+,25+,26+,27+,28-,29-,30-/m1/s1 532.3 46872930 BXGC0028578 n.a C19H32O8 IZRMHEYYBIXPBM-VFSRWQJDSA-N OC[C@H]1O[C@@H](O[C@@H](C=C=C2C(C)(C)C[C@@H](C[C@@]2(C)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10(26-17-16(24)15(23)14(22)12(9-20)27-17)5-6-13-18(2,3)7-11(21)8-19(13,4)25/h5,10-12,14-17,20-25H,7-9H2,1-4H3/t6-,10+,11-,12+,14+,15-,16+,17+,19+/m0/s1 388.21 BXGC0028579 Notoginsenoside C C54H92O25 GDMBPUARLSVEAE-ASFYBPFHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC(C(=C)C)OO)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C InChI=1S/C54H92O25/c1-22(2)25(79-70)10-16-54(8,78-48-44(69)40(65)37(62)29(75-48)21-71-46-42(67)38(63)34(59)26(18-55)72-46)23-9-14-53(7)33(23)24(58)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(66)36(61)28(20-57)74-49)77-47-43(68)39(64)35(6 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3, 1140.59 101704408 BXGC0028580 curarine C38H42N2O6 PXXYOLIWFSWZNP-XZWHSSHBSA-P COc1cc2CC[N+]([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)(C)C InChI=1S/C38H42N2O6/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30+/m0/s1 624.32 3246130 BXGC0028581 n.a C50H80O23 JWGLJRXUTIFBHW-KXCSKDMBSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@]2(O)O[C@@H]3[C@@H]([C@@H]2C)[C@]2([C@@H](C3)[C@@H]3CC=C4[C@@]([C@@H]3CC2)(C)[C@H](C[C@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O[C@H]2O[C@@H](CO)[C@H]([C@H]([C@H]2O)O)O)O)O)O)C)[C@@H]([C@H]([ InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)68-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(53)13-31(49(22,5)25(24)9-10-48(26,32)4)70-47-43(34(56)27(54)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)69-4 1048.51 BXGC0028582 5alpha-Androstan-3beta,17beta-diol-7-one C19H30O3 JVEWXTLFKFWQPU-MJSJFWEFSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12+,13+,14+,16+,17+,18+,19+/m1/s1 (3S,5R,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one 306.22 11868973 BXGC0028583 n.a C30H40O17 HCCYPMCFIHZEAY-OYVGYWQLSA-N OC[C@@H]1O[C@H](O[C@H]2CO[C@@H]([C@H]([C@@H]2O)O)OCc2cc(C(=O)C)c(c3c2cccc3O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H40O17/c1-10(32)14-6-12(13-4-3-5-15(18(13)20(14)34)45-29-26(40)23(37)19(33)11(2)44-29)8-42-28-25(39)22(36)17(9-43-28)47-30-27(41)24(38)21(35)16(7-31)46-30/h3-6,11,16-17,19,21-31,33-41H,7-9H2,1-2H3/t11-,16-,17-,19-,21-,22+,23+,24+,25-,26+,27-,2 672.23 BXGC0028584 Taxifolin 3-O-acetate C17H14O8 NPWRSXJQDKRXOR-SJORKVTESA-N CC(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m1/s1 [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate 346.07 442540 BXGC0028585 Regiolone C10H10O3 ZXYYTDCENDYKBR-SSDOTTSWSA-N O[C@@H]1CCC(=O)c2c1cccc2O InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m1/s1 (4R)-4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one 178.06 44576009 CHEMBL482610 BXGC0028586 10-O-trans-p-Methoxycinnamoylasystasioside E C25H31ClO12 RCOKYHKVZAHTJQ-LVHSPZSESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@](O)(COC(=O)/C=C/c2ccc(cc2)OC)[C@@H]([C@H]3O)Cl)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H31ClO12/c1-34-13-5-2-12(3-6-13)4-7-16(28)36-11-25(33)17-14(18(29)22(25)26)8-9-35-23(17)38-24-21(32)20(31)19(30)15(10-27)37-24/h2-9,14-15,17-24,27,29-33H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1 [(1S,4aR,5S,6R,7S,7aS)-6-chloro-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate 558.15 101938000 BXGC0028587 Acetylalkannin C18H18O6 WNFXUXZJJKTDOZ-HNNXBMFYSA-N CC(=O)O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m0/s1 [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate 330.11 9967285 CHEMBL112415 BXGC0028588 Sid503295 C19H18O6 LMCHYXAZXISBOS-UHFFFAOYSA-N COc1ccc2c(c1)occ(c2=O)c1cc(OC)c(cc1OC)OC InChI=1S/C19H18O6/c1-21-11-5-6-12-16(7-11)25-10-14(19(12)20)13-8-17(23-3)18(24-4)9-15(13)22-2/h5-10H,1-4H3 7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one 342.11 165203 CHEMBL478578 BXGC0028589 5,6,7,8-Tetrahydroxy-2-(4-Hydroxyphenyl)Chromen-4-One C15H10O7 SPZXXUUDYMHBSG-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(c(c2O)O)O InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one 302.04 96506 61867 CHEMBL234338 BXGC0028590 1,4-di-O-caffeoylquinic acid C25H24O12 IYXQRCXQQWUFQV-RDJMKVHDSA-N O=C(OC1[C@H](O)CC(C[C@H]1O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1 (3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid 516.13 12358846 BXGC0028591 n.a C28H48N2O2 PIHWQTBANFYTES-ZWLBNUCHSA-N C/C=C(/C(=N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C28H48N2O2/c1-8-17(2)26(32)29-20-13-14-27(4)19(15-20)9-10-21-23-12-11-22(18(3)30(6)7)28(23,5)16-24(31)25(21)27/h8,18-25,31H,9-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20-,21-,22+,23-,24-,25+,27-,28+/m0/s1 444.37 BXGC0028592 n.a C19H26O3 LVIHYCABNCYGPA-BNIPCRSQSA-N O=C1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=O)C2)C)C InChI=1S/C19H26O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h13-16H,3-10H2,1-2H3/t13-,14+,15+,16-,18-,19-/m1/s1 302.19 BXGC0028593 Cassigarol G C28H20O8 DWARHOLOHNYUGA-DPBCGFEQSA-N Oc1cc(/C=C/c2ccc3c(c2)O[C@H]2[C@H](O3)c3cc(O)cc(c3c3c2cc(O)c(c3)O)O)cc(c1)O InChI=1S/C28H20O8/c29-15-5-14(6-16(30)8-15)2-1-13-3-4-24-25(7-13)36-27-19-12-22(33)21(32)11-18(19)26-20(28(27)35-24)9-17(31)10-23(26)34/h1-12,27-34H/b2-1+/t27-,28-/m1/s1 (8bR,14aR)-11-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-8b,14a-dihydrophenanthro[10,9-b][1,4]benzodioxine-2,4,6,7-tetrol 484.12 10005549 BXGC0028594 Scolymoside C27H30O14 YYKZZPUWJLNPMU-POFBTZLFSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)19(9-28)40-27(25)38-12-3-4-13-15(30)8-17(39-18(13)7-12)11-2-5-14(29)16(31)6-11/h2-8,10,19-29,31-36H,9H2,1H3/t10-,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)chromen-4-one 578.16 16724248 BXGC0028595 n.a C44H72O18 HWYCRLFVQVFKPD-FWSUTEMSSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3 888.47 BXGC0028596 2alpha-Acetoxy-2'beta-deacetyl-1-hydrolaustrospicatine C41H55NO14 KPOWRRDYXUYBJR-JNOHHKPRSA-N CC(=O)O[C@H]1C[C@H](OC(=O)[C@@H](C(c2ccccc2)N(C)C)O)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)C)(C1(C)C)O)OC(=O)C InChI=1S/C41H55NO14/c1-20-28(56-38(49)34(48)33(42(11)12)27-16-14-13-15-17-27)18-30(52-23(4)44)40(10)32(20)36(54-25(6)46)41(50)19-29(51-22(3)43)21(2)31(39(41,8)9)35(53-24(5)45)37(40)55-26(7)47/h13-17,28-30,32-37,48,50H,1,18-19H2,2-12H3/t28-,29-,30-,32-,33? 785.36 5320255 BXGC0028597 n.a C11H10O2S GJXJWPODZNWWJL-VIFPVBQESA-N CC#Cc1ccc(s1)C#C[C@@H](CO)O InChI=1S/C11H10O2S/c1-2-3-10-6-7-11(14-10)5-4-9(13)8-12/h6-7,9,12-13H,8H2,1H3/t9-/m0/s1 206.04 BXGC0028598 Bufotenidine C13H18N2O HIYGARYIJIZXGW-UHFFFAOYSA-N [O-]c1ccc2c(c1)c(CC[N+](C)(C)C)c[nH]2 InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 3-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olate 218.14 3083591 BXGC0028599 lithospermate B C36H30O16.Mg ANUBYMNVOPVATP-LKYMKJHQSA-L O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)[O-])/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)[O-])[C@H](O2)c1ccc(c(c1)O)O)O.[Mg+2] InChI=1S/C36H30O16.Mg/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17;/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48);/q;+2/p-2/b10- magnesium;4-[(2R)-2-carboxy-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3-hydroxy-4-oxidophenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxyethyl]-2-hydroxyphenolate 716.14 6918234 CHEMBL39993 BXGC0028600 beta-Acoradiene C15H24 DVBSKQAFCDJNSL-ILXRZTDVSA-N CC1=CC[C@]2(CC1)[C@H](C)CC[C@H]2C(=C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m1/s1 (1R,4S,5R)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene 204.19 20055537 BXGC0028601 lapachol C15H14O3 CWPGNVFCJOPXFB-UHFFFAOYSA-N CC(=CCC1=C(O)c2c(C(=O)C1=O)cccc2)C InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3 4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione 242.09 3884 BXGC0028602 Ergost-24(28)-Ene-3-Beta,5-Alpha,6-Beta,7-Beta-Tetrol C28H48O4 CSEIKYIGVBFUKD-MISHLHQHSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)O)C InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28+/m1/s1 (3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol 448.36 11037703 50241893 CHEMBL520370 BXGC0028603 n.a C15H26 WTRAORJBWZMQIV-CCEZHUSRSA-N CC(CCC/C(=C\1/CCC(=CC1)C)/C)C InChI=1S/C15H26/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h8,12H,5-7,9-11H2,1-4H3/b15-14+ 206.2 BXGC0028604 Scutebarbatine C C33H35NO8 XOXFENMJJYQPJP-VPHYOZAUSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CC=C[C@]([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1cccnc1)(C)O InChI=1S/C33H35NO8/c1-30(16-14-21-18-25(35)40-20-21)24-13-8-15-31(2,38)32(24,3)26(41-29(37)23-12-9-17-34-19-23)27(33(30,4)39)42-28(36)22-10-6-5-7-11-22/h5-12,14-19,24,26-27,38-39H,13,20H2,1-4H3/b16-14+/t24-,26+,27+,30-,31+,32+,33+/m1/s1 [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate 573.24 11527067 CHEMBL595528 BXGC0028605 Coniferin C16H22O8 SFLMUHDGSQZDOW-IBEHDNSVSA-N OCC=Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2-methoxyphenoxy]oxane-3,4,5-triol 342.13 73171 BXGC0028606 n.a C13H10O ZJMXHGIVVFPAJY-NQYVGZPUSA-N CC#CC#CC#C/C=C/[C@@H]1O[C@@H]1C=C InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10+/t12-,13+/m1/s1 182.07 BXGC0028607 2-METHYLTRIDECANE C14H30 CJBFZKZYIPBBTO-UHFFFAOYSA-N CCCCCCCCCCCC(C)C InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3 2-methyltridecane 198.23 15269 BXGC0028608 14-hydroxygelsedine C19H24N2O4 VUCHHGHARFHJBQ-UHFFFAOYSA-N CCC1NC2C3C1C(O)C(C1(C2)c2ccccc2N(C1=O)OC)OC3 InChI=1S/C19H24N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,12-13,15-17,20,22H,3,8-9H2,1-2H3 344.17 126023 BXGC0028609 n.a C55H74N4O5 DQVGVYRSVYCJRR-HTLTWAQSSA-N COC(=O)C1C(=O)C2=C(C)C3=Cc4[nH]c(c(c4CC)C)C=c4[nH]c(=CC5=NC(=C1C2=N3)C(CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)C5C)c(C)c4C=C InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14 870.57 BXGC0028610 iminodiacetic acid C4H7NO4 NBZBKCUXIYYUSX-UHFFFAOYSA-N OC(=O)CNCC(=O)O InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) 2-(carboxymethylamino)acetic acid 133.04 8897 CHEMBL461164 BXGC0028611 From Gnidia C53H74O11 RVYDSMXGZPSDMF-ZKMIAEEZSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1(C1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)/C=C/C=C/CCCCC InChI=1S/C53H74O11/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-41(54)59-35-49-45(61-49)42-46-52(36(3)4)44(60-47(56)39-30-26-25-27-31-39)38(6)53(42,40-34-37(5)43(55)51(40,58)48(49)57)64-50(62-46,63-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,38,40,42, 886.52 5358536 BXGC0028612 Canadine C20H21NO4 VZTUIEROBZXUFA-INIZCTEOSA-N COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc1c(c3)OCO1 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 339.15 21171 50429047 CHEMBL490533 BXGC0028613 abietyl alcohol C20H32O GQRUHVMVWNKUFW-LWYYNNOASA-N OC[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 [(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanol 288.25 443474 CHEMBL304954 BXGC0028614 (3R)-1,7-Bis(4-Hydroxyphenyl)-(6E)-6-Hepten-3-Ol C19H22O3 HLWUXTFOZZSNLD-XKKXFUJGSA-N O[C@@H](CCc1ccc(cc1)O)CC/C=C/c1ccc(cc1)O InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+/t17-/m1/s1 4-[(E,3R)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol 298.16 38362130 CHEMBL1269827 BXGC0028615 Sivasinolide C15H20O4 BICYHGOZXYLJIO-XFKURJONSA-N CC1=CC[C@H]([C@]2([C@H]1[C@@H](O)[C@H]1[C@H](C2)OC(=O)C1=C)C)O InChI=1S/C15H20O4/c1-7-4-5-10(16)15(3)6-9-11(13(17)12(7)15)8(2)14(18)19-9/h4,9-13,16-17H,2,5-6H2,1,3H3/t9-,10+,11+,12+,13-,15-/m0/s1 264.14 10333024 CHEMBL512455 BXGC0028616 (1S)-3alpha-Vinyl-3-methyl-2beta-(1-methylvinyl)-6beta-isopropylcyclohexane-1alpha-ol C15H26O WOULTTPZJDSDEI-LJISPDSOSA-N C=C[C@]1(C)CC[C@H]([C@@H]([C@H]1C(=C)C)O)C(C)C InChI=1S/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3/t12-,13+,14-,15+/m0/s1 (1S,2S,3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-ol 222.2 102012174 BXGC0028617 Rabdokaurin C C24H34O8 APQLBUMPCVAYSP-JSIWZPPOSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2OC(=O)C)([C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)[C@H]2O)O)(C)C InChI=1S/C24H34O8/c1-11-14-6-7-15-22-10-30-24(29,23(15,18(11)27)19(14)28)20(32-13(3)26)17(22)21(4,5)9-8-16(22)31-12(2)25/h14-20,27-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,18+,19+,20-,22+,23-,24+/m0/s1 450.23 100998514 BXGC0028618 kaempferol-3-O-(2-O-acetyl-alpha-L-rhamnopyranoside) C23H22O11 QGPZJURATJCKHO-KNRSITRYSA-N CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C23H22O11/c1-9-17(28)19(30)22(32-10(2)24)23(31-9)34-21-18(29)16-14(27)7-13(26)8-15(16)33-20(21)11-3-5-12(25)6-4-11/h3-9,17,19,22-23,25-28,30H,1-2H3/t9-,17-,19+,22+,23-/m0/s1 [(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate 474.12 14861225 CHEMBL469431 BXGC0028619 Regaloside A C18H24O10 PADHSFRQMFRWLS-ZZXKWVIFSA-N OCC1OC(OCC(COC(=O)/C=C/c2ccc(cc2)O)O)C(C(C1O)O)O InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+ [2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 400.14 5387740 BXGC0028620 n.a C27H44O3 GMBQZIIUCVWOCD-UNOCWSEYSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-,23-,24+,25+,26+,27-/m1/s1 416.33 BXGC0028621 3-(1-Methyl-2-propenyl)-1,5-cyclooctadiene C12H18 XDAVQTXWOCTEPO-RRMOSLQNSA-N C=CC(C1C=CCCC=CC1)C InChI=1S/C12H18/c1-3-11(2)12-9-7-5-4-6-8-10-12/h3,5,7-8,10-12H,1,4,6,9H2,2H3/b7-5-,10-8- (1Z,5Z)-3-but-3-en-2-ylcycloocta-1,5-diene 162.14 5367436 BXGC0028622 hinokiresinol C17H16O2 VEAUNWQYYMXIRB-ZRFDWSJLSA-N C=C[C@H](c1ccc(cc1)O)/C=C/c1ccc(cc1)O InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+/t14-/m0/s1 4-[(1E,3S)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol 252.12 12310493 CHEMBL371547 BXGC0028623 n.a C15H16O6 PIMZUZSSNYHVCU-SOVKMYTFSA-N CC(=C)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@]1([C@]3([C@@H]2OC(=O)[C@]23[C@H](C1)O2)C)O InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7-,8-,9-,10+,13+,14+,15-/m0/s1 292.09 BXGC0028624 Cinobufaginol C26H34O7 KDRVIPFIZZDLGB-CDIOGTMDSA-N OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)O InChI=1S/C26H34O7/c1-14(28)32-22-21(15-3-6-20(30)31-12-15)24(2)9-8-18-19(26(24)23(22)33-26)5-4-16-11-17(29)7-10-25(16,18)13-27/h3,6,12,16-19,21-23,27,29H,4-5,7-11,13H2,1-2H3/t16-,17+,18+,19-,21+,22-,23-,24-,25-,26-/m1/s1 458.23 12303266 BXGC0028625 Sophoflavescenol C21H20O6 VMLJAWUWVVHRNG-UHFFFAOYSA-N COc1cc(O)c(c2c1c(=O)c(O)c(o2)c1ccc(cc1)O)CC=C(C)C InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one 368.13 9929189 50116711 CHEMBL77651 BXGC0028626 kutkoside C23H28O13 JANLDILJJLTVDB-UHFFFAOYSA-N OCC1OC(OC2OC=CC3C2C2(COC(=O)c4ccc(c(c4)OC)O)OC2C3O)C(C(C1O)O)O InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)25)20(30)33-8-23-14-10(15(26)19(23)36-23)4-5-32-21(14)35-22-18(29)17(28)16(27)13(7-24)34-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3 [6-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl 4-hydroxy-3-methoxybenzoate 512.15 182265 BXGC0028627 Glucuronic Acid C6H10O7 IAJILQKETJEXLJ-QTBDOELSSA-N O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4-,5-/m0/s1 (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid 194.04 65041 REL BXGC0028628 Aescigenin C30H48O5 LNFFTNDQZFXWHS-BMTSQQSWSA-N OC[C@]12[C@@H]3O[C@H]([C@@H]1O)C(C[C@H]2C1=CCC2[C@@]([C@@]1(C3)C)(C)CCC1[C@]2(C)CC[C@@H]([C@]1(C)CO)O)(C)C InChI=1S/C30H48O5/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22-30(18,16-32)23(34)24(25)35-22/h7,18-24,31-34H,8-16H2,1-6H3/t18-,19?,20?,21-,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1 488.35 44144285 BXGC0028629 Eriodictyol 7,3',4'-trimethyl ether C18H18O6 MRFOCZPULZWYTJ-UHFFFAOYSA-N COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)OC)OC InChI=1S/C18H18O6/c1-21-11-7-12(19)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)16(6-10)23-3/h4-8,15,19H,9H2,1-3H3 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one 330.11 14078481 BXGC0028630 Crocinervolide C12H18O3 IQMZMJNVLZXNPZ-VMPITWQZSA-N C=CC(C/C=C/C1(C)CCC(=O)O1)(O)C InChI=1S/C12H18O3/c1-4-11(2,14)7-5-8-12(3)9-6-10(13)15-12/h4-5,8,14H,1,6-7,9H2,2-3H3/b8-5+ 5-[(1E)-4-hydroxy-4-methylhexa-1,5-dienyl]-5-methyloxolan-2-one 210.13 14413477 BXGC0028631 n.a C22H26O7 MFBOHXMPIBDLKA-NMDLUNGESA-N CO[C@@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C InChI=1S/C22H26O7/c1-10(2)12-7-15-13(21(24)27-6)8-16(28-15)18(11(3)4)17-9-14(22(25)29-17)20(26-5)19(12)23/h8-9,12,17-20,23H,1,3,7H2,2,4-6H3/t12-,17-,18+,19-,20+/m1/s1 402.17 BXGC0028632 henricioside H2 C35H58O10 YWXXKOHUAPFMIJ-LDKXCRAYSA-N OC[C@H]([C@@H](/C=C/[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@H](C2=C[C@H](CC[C@]12C)O[C@@H]1OC[C@H]([C@@H]([C@H]1OC)OC)O)O)O)C)C)C InChI=1S/C35H58O10/c1-18(20(3)16-36)8-9-19(2)26-27(39)28(40)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)41)45-32-30(43-7)29(42-6)24(38)17-44-32/h8-9,14,18-21,23-32,36-41H,10-13,15-17H2,1-7H3/b9-8+/t18-,19-,20-,21+,23-,24-,25-,26+,27-,28+, (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(E,2R,5R,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol 638.4 12135205 CHEMBL501760 BXGC0028633 Amygdalin C20H27NO11 XUCIJNAGGSZNQT-VEXRWARGSA-N OCC1OC(OCC2OC(O[C@H](c3ccccc3)C#N)C(C(C2O)O)O)C(C(C1O)O)O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?/m0/s1 (2R)-2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile 457.16 656495 CHEMBL2007233 BXGC0028634 n.a C15H24 YHBUQBJHSRGZNF-HNNXBMFYSA-N CC(=CCC=C([C@@H]1CCC(=CC1)C)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/t15-/m0/s1 204.19 BXGC0028635 1,4,7-Trihydroxy-5-Methoxyfluoren-9-One C14H10O5 QYZVZXXDXPZMHM-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)ccc(c1C2=O)O InChI=1S/C14H10O5/c1-19-10-5-6(15)4-7-11(10)12-8(16)2-3-9(17)13(12)14(7)18/h2-5,15-17H,1H3 1,4,7-trihydroxy-5-methoxyfluoren-9-one 258.05 44418788 CHEMBL216941 BXGC0028636 n.a C35H54O9 DTEPMSNVPQVQDW-UNRATHGWSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@H]1[C@@H]2[C@H](C)C[C@@]2(O1)OC[C@]1([C@@H]2O1)C)C InChI=1S/C35H54O9/c1-17-13-35(28-31(5,44-28)16-41-35)43-25-22(17)30(4)11-12-34-15-33(34)10-9-21(42-27-24(38)23(37)18(36)14-40-27)29(2,3)19(33)7-8-20(34)32(30,6)26(25)39/h17-28,36-39H,7-16H2,1-6H3/t17-,18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,30-,31+,32 618.38 BXGC0028637 n.a C25H44N2O UCNIUVSOJLHWRM-AVYAGCKQSA-N OC[C@@]12CC[C@@H]3[C@@H]([C@H]2CC[C@@H]1[C@@H](N(C)C)C)CC=C1[C@]3(C)CC[C@@H](C1)N(C)C InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19-,20-,21+,22+,23+,24-,25-/m0/s1 388.35 BXGC0028638 n.a C34H27Br5N4O8 UXXAEQAYQWEARL-UHFFFAOYSA-N ON=C1Cc2cc(Br)c(c(c2)Br)Oc2cc(CC(=NO)C(=O)NCCc3ccc(Oc4cc(CCNC1=O)cc(Br)c4O)c(Br)c3)cc(c2O)Br InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-33(46)25(42-48)12-18-10-23(38)32(24(39)11-18)51-29-15-19(9-22(37)31(29)45)13-26(43-49)34(47)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,47)(H,41,46) 1013.77 BXGC0028639 centaurein C24H26O13 GGMCFLXPZMBJMV-NPVWYNPDSA-N OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)OC)c(c(=O)c3c(c2OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 522.14 5489090 CHEMBL484037 BXGC0028640 Norcaesalpinin MC C25H32O9 CVNRGMCZFLKLMH-JRCSGKFVSA-N CC(=O)O[C@@H]1[C@H]2C(=O)c3ccoc3C[C@@H]2[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CC[C@@H]2OC(=O)C)C InChI=1S/C25H32O9/c1-12(26)32-18-7-9-23(4,5)25(30)22(34-14(3)28)21(33-13(2)27)19-16(24(18,25)6)11-17-15(20(19)29)8-10-31-17/h8,10,16,18-19,21-22,30H,7,9,11H2,1-6H3/t16-,18-,19+,21+,22-,24-,25+/m0/s1 [(1S,4aR,5S,6R,6aS,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 476.2 11431483 BXGC0028641 n.a C16H14O5 OKBWVJGQTFYYQA-GFCCVEGCSA-N COc1ccc(cc1)[C@H]1CC(=O)Oc2c1c(O)cc(c2)O InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-15(19)21-14-7-10(17)6-13(18)16(12)14/h2-7,12,17-18H,8H2,1H3/t12-/m1/s1 (4R)-5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one 286.08 25768654 BXGC0028642 n.a C15H21Br2ClO HFEBOTPUYODHCO-WCUVEOEZSA-N O[C@@H]1C=C(Br)C([C@@]2(C1=C)CC[C@]([C@H](C2)Br)(C)Cl)(C)C InChI=1S/C15H21Br2ClO/c1-9-10(19)7-11(16)13(2,3)15(9)6-5-14(4,18)12(17)8-15/h7,10,12,19H,1,5-6,8H2,2-4H3/t10-,12+,14+,15+/m1/s1 (2R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-ol 409.96 23426577 BXGC0028643 n.a C30H47NO6 QLCJXHUAXDJDFZ-PSPBIHCJSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@H]1N)C InChI=1S/C30H47NO6/c1-17-27(31)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(32)35-16-18/h13,17,19-24,26-27,33H,5-12,14-16,31H2,1-4H3/t17-,19-,20-,21-,22-,23+,24+,26-,27+,28-,29+,30-/m0/s1 517.34 BXGC0028644 p-Hydroxybenzaldehyde C7H6O2 RGHHSNMVTDWUBI-RALIUCGRSA-N C(=O)([2H])c1c([2H])c([2H])c(c(c1[2H])[2H])O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H/i1D,2D,3D,4D,5D deuterio-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)methanone 122.04 10701848 BXGC0028645 Abscisic Acid C15H20O4 JLIDBLDQVAYHNE-KDSIFHRYSA-N OC(=O)C=C(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7?/t15-/m1/s1 264.14 131954763 BXGC0028646 (R)-Decane-3-ol C10H22O ICEQLCZWZXUUIJ-SNVBAGLBSA-N CCCCCCC[C@@H](CC)O InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3/t10-/m1/s1 (3R)-decan-3-ol 158.17 12400812 BXGC0028647 n.a C30H22O10 KVPJDVHJFGPPAB-KBTGMKBMSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c1c(cc2O)O[C@]2([C@]1(O)C(=O)c1c(O)cc(cc1O2)O)c1ccc(cc1)O InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)38-22)29(37)28(36)25-21(35)11-18(33)12-23(25)39-30(29,40-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-35,37H,9-10H2/t22-,29+,30-/m0/s1 542.12 BXGC0028648 diayangambin C24H30O8 HRLFUIXSXUASEX-QDGJQWLKSA-N COc1cc(cc(c1OC)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21-,22-/m0/s1 (3R,3aR,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 446.19 167452 BXGC0028649 hypaconitine C33H45NO10 FIDOCHXHMJHKRW-ILSCITHTSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/ 615.3 102004422 BXGC0028650 salviaflaside C24H26O13 DSMWJDJWYGMEBO-IWDMAWHXSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)O[C@H](C(=O)O)Cc3ccc(c(c3)O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18+,20+,21-,22+,24+/m0/s1 522.14 134715190 BXGC0028651 Musizin-8-O-beta-D-glucoside C19H22O8 FZUPKYUANHOYBD-JZXZQAMYSA-N OC[C@H]1O[C@@H](Oc2cccc3c2c(O)c(c(c3)C)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H22O8/c1-8-6-10-4-3-5-11(14(10)16(23)13(8)9(2)21)26-19-18(25)17(24)15(22)12(7-20)27-19/h3-6,12,15,17-20,22-25H,7H2,1-2H3/t12-,15-,17+,18-,19-/m1/s1 1-[1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone 378.13 5319972 CHEMBL2204399 BXGC0028652 7-O-Methyltectorigenin C17H14O6 JDKYUORVNMYEIK-UHFFFAOYSA-N COc1c(OC)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O InChI=1S/C17H14O6/c1-21-13-7-12-14(16(20)17(13)22-2)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 5-hydroxy-3-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one 314.08 5487785 CHEMBL1689286 BXGC0028653 Borassoside F C51H82O20 OZIHYFWYFUSXIS-IRWCZYOXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h 1014.54 16204183 BXGC0028654 4-O-Acetyl-3-O-angeloylplucheinol C22H32O6 SCABSDJTZPTGMT-OYYQNHAWSA-N C/C=C(\C(=O)O[C@@H]1CC[C@]2([C@H]([C@]1(C)OC(=O)C)C=C(C(=O)C2)C(O)(C)C)C)/C InChI=1S/C22H32O6/c1-8-13(2)19(25)27-18-9-10-21(6)12-16(24)15(20(4,5)26)11-17(21)22(18,7)28-14(3)23/h8,11,17-18,26H,9-10,12H2,1-7H3/b13-8-/t17-,18-,21-,22+/m1/s1 [(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate 392.22 10340483 BXGC0028655 Lucyoside Q C36H58O9 CEMJRABGGWOEJQ-WHCXSEIWSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CCC4(C(=CCC5[C@@]4(C)CCC4[C@]5(C)CC[C@@H](C4(C)C)O)C3CC([C@H](C2)O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,7)34(19,6)14-15-36(20,17-25(31)39)30(43)45-29-28(42)27(41)26(40)21(18-37)44-29/h8,20-29,37-42H,9-18H2,1-7H3/t20?,21-,22?,23?,24+,25+,26-,27+,28-,29+,33+,34?,35-,36-/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6bR,10S,12aR)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 634.41 6325548 BXGC0028656 Isopinocampheol C10H18O REPVLJRCJUVQFA-MAUMQABQSA-N O[C@H]1C[C@@H]2C[C@H]([C@@H]1C)C2(C)C InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7-,8+,9-/m0/s1 (1S,3S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-ol 154.14 88295 BXGC0028657 Picrasinoside C C28H42O11 OXASTUFERDOEDO-SVICYYIXSA-N OC[C@H]1O[C@@H](OC2OC3C[C@H]4[C@H](C)C=C(C(=O)C4([C@@H]4C3(C(C2)[C@@H](C)[C@H]2[C@H]4OCO2)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H42O11/c1-11-6-15(34-5)25(33)28(4)13(11)7-17-27(3)14(12(2)22-23(24(27)28)36-10-35-22)8-18(38-17)39-26-21(32)20(31)19(30)16(9-29)37-26/h6,11-14,16-24,26,29-32H,7-10H2,1-5H3/t11-,12-,13+,14?,16-,17?,18?,19-,20+,21-,22+,23-,24+,26+,27?,28?/m1/s1 554.27 10076348 BXGC0028658 Oxepahyperforin C35H52O5 SUFKQAGGNFAGTD-UXLXDXPVSA-N CC(=CC[C@@]12C[C@H](CC=C(C)C)[C@@]3([C@](C2=O)(C(=C(C1=O)CC=C(C)C)O[C@@H](CC3)C(O)(C)C)C(=O)C(C)C)C)C InChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3/t25-,27-,33+,34+,35-/m0/s1 552.38 10650360 CHEMBL3581587 BXGC0028659 linderalactone C15H16O3 LWCKQMHMTSRRAA-QGQQYVBWSA-N C/C/1=C\CCC2=C[C@H](c3c(C1)occ3C)OC2=O InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4+/t13-/m1/s1 244.11 6450191 CHEMBL1080239 BXGC0028660 O-Methylpsychotrine C29H38N2O4 FBRKYRSUSJWLHH-HMHJJOSWSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/t18-,21-,25-/m0/s1 (2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine 478.28 65033 CHEMBL471812 BXGC0028661 SMILASIDE B C34H40O18 XLHWVVGQWRFHPR-LCYVLNELSA-N OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C34H40O18/c1-17(37)48-31-30(44)28(42)24(14-35)49-33(31)52-34(16-36)32(50-27(41)11-7-19-5-9-21(39)23(13-19)46-3)29(43)25(51-34)15-47-26(40)10-6-18-4-8-20(38)22(12-18)45-2/h4-13,24-25,28-33,35-36,38-39,42-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25-,28- [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 736.22 11629132 CHEMBL475478 BXGC0028662 n.a C10H12O NUGFZCHRZRZHLK-MRVPVSSYSA-N Cc1ccc2c(c1)OC[C@H]2C InChI=1S/C10H12O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h3-5,8H,6H2,1-2H3/t8-/m1/s1 148.09 134943605 BXGC0028663 (1S)-1alpha-(beta-D-Glucopyranosyloxy)-6beta-methoxy-8beta-methyl-4aalpha,5,8,8aalpha-tetrahydro-1H,6H-pyrano[3,4-c]pyran-4-carboxylic acid methyl ester C18H28O11 IZODPOCIKVLNIL-BJTCBHOJSA-N CO[C@H]1O[C@@H](C)[C@@H]2[C@H](C1)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8+,10+,11-,12+,13+,14-,15+,17-,18-/m0/s1 methyl (1S,3S,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 420.16 71451245 CHEMBL2152454 BXGC0028664 gibberellic acid C19H22O6 IXORZMNAPKEEDV-AFTJMJRQSA-N OC(=O)[C@@H]1C2[C@]3([C@@H]4[C@]51CC(=C)C(C5)(O)CC4)C=C[C@H]([C@]2(C)C(=O)O3)O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13?,16-,17-,18?,19+/m0/s1 346.14 44630304 BXGC0028665 n.a C21H29NO8 RNNVXCSFOWGBQP-PIDPJBNOSA-N CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20+,21-/m1/s1 [(1R,3'R,4R,6R,7S,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxospiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-7-yl] acetate 423.19 20839444 BXGC0028666 rankinidine C20H24N2O3 ZXRGGMATGWCUBP-KGVSQERTSA-N CON1c2ccccc2C2(C1=O)CC1NC/C(=C\C)/C3CC2OCC13 InChI=1S/C20H24N2O3/c1-3-12-10-21-16-9-20(18-8-13(12)14(16)11-25-18)15-6-4-5-7-17(15)22(24-2)19(20)23/h3-7,13-14,16,18,21H,8-11H2,1-2H3/b12-3+ 340.18 6439112 BXGC0028667 Candidusin A C20H16O6 LMJVXQOOTLMXHB-UHFFFAOYSA-N COc1c(cc(c2c1oc1c2cc(c(c1)O)O)OC)c1ccc(cc1)O InChI=1S/C20H16O6/c1-24-17-8-12(10-3-5-11(21)6-4-10)19(25-2)20-18(17)13-7-14(22)15(23)9-16(13)26-20/h3-9,21-23H,1-2H3 7-(4-hydroxyphenyl)-6,9-dimethoxydibenzofuran-2,3-diol 352.09 24011606 CHEMBL1795468 BXGC0028668 n.a C20H22O9 IOCTZWXQJGMMEX-SCWYKQODSA-N OC[C@H]1O[C@@H](Oc2cccc3c2c(OC)c2c(c3)C(=O)O[C@@H]2C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c1-8-13-10(19(25)27-8)6-9-4-3-5-11(14(9)18(13)26-2)28-20-17(24)16(23)15(22)12(7-21)29-20/h3-6,8,12,15-17,20-24H,7H2,1-2H3/t8-,12-,15-,16+,17-,20-/m1/s1 406.13 BXGC0028669 n.a C82H50O51 QTCMAUFCWPWEDU-FCJFRCCWSA-N Oc1c(O)c2c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC(=O)c2c(c1O)[C@H]1[C@@H]2OC(=O)c4c1c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H]2OC(=O)c5cc(O)c(c(c5c5c(C(=O)OC[C@H]2OC(=O)c2c(c4c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c5O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@@H]3[C@H]3 InChI=1S/C82H50O51/c83-13-1-8-20(46(93)41(13)88)21-9(2-14(84)42(89)47(21)94)76(117)128-67-18(6-124-73(8)114)126-74(115)10-3-15(85)43(90)48(95)22(10)26-36-28(54(101)62(109)52(26)99)29-38-33(59(106)65(112)55(29)102)34(69(130-79(38)120)71(67)132-80(36)121)32 1850.13 BXGC0028670 hexahydrofarnesol C15H32O HDPUXESLSOZSIB-UHFFFAOYSA-N OCCC(CCCC(CCCC(C)C)C)C InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3 3,7,11-trimethyldodecan-1-ol 228.25 138824 BXGC0028671 G(8-O-4)Scopoletin C20H20O8 FVMVDYHTVNKQIF-UHFFFAOYSA-N OCC(C(c1ccc(c(c1)OC)O)O)Oc1cc2oc(=O)ccc2cc1OC InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3 7-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-6-methoxychromen-2-one 388.12 121232652 BXGC0028672 astragaloside A C41H68O14 QMNWISYXSJWHRY-WGRBOJCUSA-N OC[C@H]1O[C@@H](O[C@H]2CC3C4([C@@]5(C2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23?,24-,25- 784.46 71463944 BXGC0028673 4-Hexadecanol C16H34O JIMMILCKVYOFET-UHFFFAOYSA-N CCCCCCCCCCCCC(CCC)O InChI=1S/C16H34O/c1-3-5-6-7-8-9-10-11-12-13-15-16(17)14-4-2/h16-17H,3-15H2,1-2H3 hexadecan-4-ol 242.26 34541 BXGC0028674 Reiniose J C61H76O35 KEOOBLDQSOGREN-USFQDYLLSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/ InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-11-15-32(68)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-10-14-3 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S 1368.42 6325999 BXGC0028675 n.a C48H32O31 WGJXEOWVZFMOMC-UDOARKTFSA-N O=C(c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]2[C@@H]2[C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C48H32O31/c49-15-1-9(42(66)67)2-21(27(15)55)74-38-14(7-20(54)32(60)37(38)65)47(72)79-48-41-40(77-45(70)12-5-18(52)30(58)35(63)25(12)26-13(46(71)78-41)6-19(53)31(59)36(26)64)39-22(75-48)8-73-43(68)10-3-16(50)28(56)33(61)23(10)24-11(44(69)76-39)4-1 1104.09 BXGC0028676 kansuiphorin A C54H90O9 ILEDHBXLZDJQHK-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC1=CC2C(=O)C3(C(C1O)(O)C(OC(=O)C(C(C)C)C)C(=C3)C)C(CC1(C2C1(C)C)OC(=O)CCCCCCCCCCC)C InChI=1S/C54H90O9/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-44(55)61-37-42-34-43-46-51(8,9)53(46,63-45(56)33-31-29-27-24-19-17-15-13-11-2)36-40(6)52(48(43)58)35-39(5)49(54(52,60)47(42)57)62-50(59)41(7)38(3)4/h34-35,38,40-41,43,46-47,49,57,60H,10-33,36- 882.66 131919 BXGC0028677 (alphaR,2R)-alpha,5alpha-Dimethyl-6alpha-[(1E,3E,5E,7E,9S)-1,9-diethyl-14-oxo-14-(1H-pyrrole-2-yl)-1,3,5,7-tetradecatetraenyl]tetrahydro-2H-pyran-2beta-acetic acid C31H45NO4 IQVDATHRLIPXMF-JQEUNMIKSA-N CC[C@H](/C=C/C=C/C=C/C=C(/[C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)O)C)\CC)CCCCC(=O)c1[nH]ccc1 InChI=1S/C31H45NO4/c1-5-25(16-12-13-19-28(33)27-18-14-22-32-27)15-10-8-7-9-11-17-26(6-2)30-23(3)20-21-29(36-30)24(4)31(34)35/h7-11,14-15,17-18,22-25,29-30,32H,5-6,12-13,16,19-21H2,1-4H3,(H,34,35)/b8-7+,11-9+,15-10+,26-17+/t23-,24+,25+,29+,30+/m0/s1 (2R)-2-[(2R,5S,6R)-6-[(3E,5E,7E,9E,11S)-11-ethyl-16-oxo-16-(1H-pyrrol-2-yl)hexadeca-3,5,7,9-tetraen-3-yl]-5-methyloxan-2-yl]propanoic acid 495.33 101789368 BXGC0028678 Valeriotriate B C27H42O12 LUDMVJVLHCEECS-KZYULCMASA-N CC(=O)OC[C@@]1(O)[C@@H](O)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O InChI=1S/C27H42O12/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(29)27(23,34)13-37-17(7)28/h12,14-16,19,22-23,25,29,33-34H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27+/m0/s1 [(1S,4aR,6S,7R,7aS)-7-(acetyloxymethyl)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate 558.27 45267116 CHEMBL560445 BXGC0028679 alpha,3-Dimethylstyrene C10H12 XXTQHVKTTBLFRI-UHFFFAOYSA-N Cc1cccc(c1)C(=C)C InChI=1S/C10H12/c1-8(2)10-6-4-5-9(3)7-10/h4-7H,1H2,2-3H3 1-methyl-3-prop-1-en-2-ylbenzene 132.09 70759 BXGC0028680 Zerumbone C15H22O GIHNTRQPEMKFKO-SKTNYSRSSA-N C/C/1=C\CC(C)(C)/C=C/C(=O)/C(=C/CC1)/C InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one 218.17 5470187 50241296 CHEMBL245412 BXGC0028681 Di-O-Methyltetrahydrofuriguaiacin B C22H28O5 JLJAVUZBHSLLJL-ZYKUOIRYSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21+,22- (2S,3R,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane 372.19 21722900 CHEMBL3104952 BXGC0028682 (2S)-1-Linoleoyl-2-Palmitoyl-3-O-Beta-D-Galactopyranosylglycerol C43H78O10 QOCWWAJCODFCIV-OSTDEYQUSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-,37 [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate 754.56 44593355 CHEMBL448268 BXGC0028683 3-O-(2'E ,4'Z-decadienoyl)-20-O-acetylingenol C32H44O7 SYXKKJDQNXPUSI-VNTMLSECSA-N CCCCC/C=C\C=C\C(=O)O[C@H]1C(=CC23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)C)C InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11-,14-13+/t20-,23+,24-,26+,27-,29+,31?,32+/m1/s1 540.31 102004599 BXGC0028684 AKOS032962034 C29H36O15 FBSKJMQYURKNSU-QJDQKFITSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 624.21 73592 BXGC0028685 Kanzonol F C26H28O5 SVHCNENPWOPFOI-AVRWGWEMSA-N COc1c2c(OC[C@@H]3[C@H]2Oc2c3cc3c(c2)OC(C=C3)(C)C)cc(c1CC=C(C)C)O InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)11-22-23(24(16)28-5)25-18(13-29-22)17-10-15-8-9-26(3,4)31-20(15)12-21(17)30-25/h6,8-12,18,25,27H,7,13H2,1-5H3/t18-,25+/m0/s1 420.19 101666840 BXGC0028686 cis-3-Methylcyclohexanol C7H14O HTSABYAWKQAHBT-RQJHMYQMSA-N C[C@@H]1CCC[C@@H](C1)O InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7+/m1/s1 (1S,3R)-3-methylcyclohexan-1-ol 114.1 229503 BXGC0028687 5,7,4'-Trihydroxy-8,3'-Diprenylflavone C25H26O5 NZIDLHYOWGCCCH-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O)C InChI=1S/C25H26O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)23-13-22(29)24-21(28)12-20(27)18(25(24)30-23)9-6-15(3)4/h5-6,8,10-13,26-28H,7,9H2,1-4H3 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one 406.18 91825842 CHEMBL3314708 BXGC0028688 D-Glyceric acid C3H6O4 RBNPOMFGQQGHHO-UWTATZPHSA-N OC[C@H](C(=O)O)O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 (2R)-2,3-dihydroxypropanoic acid 106.03 439194 DGY BXGC0028689 n.a C19H24O7 YDFWBQALFJSIRX-CRNJJDOWSA-N O=C1C=C(C)[C@@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)[C@@H]2O)C)[C@H]3C InChI=1S/C19H24O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7,9-15,21-23H,1-4H3/t7-,9+,10-,11-,12+,13-,14-,15-,18+,19+/m1/s1 364.15 BXGC0028690 Anhydrolycodoline C16H23NO XZMYQBCMWCZCML-KLZCAUPSSA-N C[C@H]1C[C@@H]2CC(=O)[C@@H]3[C@@]4(C1)C2=CCCN4CCC3 InChI=1S/C16H23NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h4,11-12,14H,2-3,5-10H2,1H3/t11-,12+,14+,16+/m0/s1 245.18 102442792 BXGC0028691 Uralsaponin B C42H66O14 AJQIRMNRIITJJA-UCUUBXCKSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C(=O)C=C3C2(C)CC[C@@]2(C3C[C@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C42H66O14/c1-37(2)25-8-11-42(7)33(22(45)16-20-21-17-39(4,36(51)52)13-12-38(21,3)14-15-41(20,42)6)40(25,5)10-9-26(37)55-35-31(50)32(28(47)24(19-44)54-35)56-34-30(49)29(48)27(46)23(18-43)53-34/h16,21,23-35,43-44,46-50H,8-15,17-19H2,1-7H3,(H,51,52)/ (2S,4aS,6bR,12aS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic 794.45 11968299 BXGC0028692 cis-4-thujanol C10H18O KXSDPILWMGFJMM-AGROOBSYSA-N CC([C@]12CC[C@](C2C1)(C)O)C InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10-/m0/s1 (1S,4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol 154.14 12315152 BXGC0028693 n.a C15H22O3 NPVKVOUUKIDUTL-ZKZSOYRCSA-N CC(=C)[C@H]1CC=C([C@H](C1)O)CC/C=C(/C(=O)O)\C InChI=1S/C15H22O3/c1-10(2)13-8-7-12(14(16)9-13)6-4-5-11(3)15(17)18/h5,7,13-14,16H,1,4,6,8-9H2,2-3H3,(H,17,18)/b11-5+/t13-,14-/m0/s1 250.16 BXGC0028694 n.a C21H30O9 BGIPVDXBBKWRAU-HRFPHZEFSA-N CC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)[C@@H](O)C=C2C InChI=1S/C21H30O9/c1-4-20-15(25)12(23)13-18(3)9(8(2)5-10(22)14(18)24)6-11-19(13,7-29-20)21(20,28)16(26)17(27)30-11/h5,9-16,22-26,28H,4,6-7H2,1-3H3/t9-,10-,11+,12+,13+,14+,15-,16-,18-,19+,20+,21-/m0/s1 426.19 BXGC0028695 n.a C15H20O3 DEOVNZHBRSTGRV-WZRBSPASSA-N C=C1CC2=C([C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)COC2=O InChI=1S/C15H20O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h10-11,13,16H,1,4-7H2,2-3H3/t10-,11-,13+/m1/s1 248.14 BXGC0028696 Cichoric Acid C22H18O12 YDDGKXBLOXEEMN-IABMMNSOSA-N O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1 (2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid 474.08 5281764 GKP CHEMBL282731 BXGC0028697 2-Butoxyethyl oleate C24H46O3 LBUOSVPOVIEPLJ-SEYXRHQNSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCCC InChI=1S/C24H46O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h12-13H,3-11,14-23H2,1-2H3/b13-12- 2-butoxyethyl (Z)-octadec-9-enoate 382.34 6436064 BXGC0028698 taxacin C44H48O15 QSCIDKJZGZYKSP-KCCIQLONSA-N O=C(O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@]1(C)CO3)O)C)COC(=O)c1ccccc1)/C=C/c1ccccc1 InChI=1S/C44H48O15/c1-24-32(59-35(50)19-18-29-14-10-8-11-15-29)21-34(55-25(2)45)43(23-53-40(51)30-16-12-9-13-17-30)36(24)37(56-26(3)46)31-20-33(49)42(7)44(52,41(31,6)22-54-42)39(58-28(5)48)38(43)57-27(4)47/h8-19,31-32,34,36-39,52H,1,20-23H2,2-7H3/b19-18+/ 816.3 15226199 CHEMBL419801 BXGC0028699 Gynuramide II C42H83NO5 BIVGPKIBTGZJJH-BMAQVQEHSA-N CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)CO)O)O InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,38-41,44-47H,3-26,28,30-37H2,1-2H3,(H,43,48)/b29-27+/t38-,39+,40+,41-/m0/s1 (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracosanamide 681.63 76312320 CHEMBL2268778 BXGC0028700 Piloside A C28H36O16 JWHWZZKHHKKLBO-ABSLVDNQSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(OC)ccc(c2OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O16/c1-38-14-7-8-15(42-28-24(36)22(34)20(32)17(10-30)44-28)25(39-2)18(14)26(37)40-11-12-5-3-4-6-13(12)41-27-23(35)21(33)19(31)16(9-29)43-27/h3-8,16-17,19-24,27-36H,9-11H2,1-2H3/t16-,17-,19-,20-,21+,22+,23-,24-,27-,28-/m1/s1 [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 628.2 10627770 BXGC0028701 n.a C16H14O4 IGVIENJRELUFRJ-ZZXKWVIFSA-N Cc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H14O4/c1-10-2-5-12(15(19)8-10)13(17)6-3-11-4-7-14(18)16(20)9-11/h2-9,18-20H,1H3/b6-3+ 270.09 BXGC0028702 n.a C31H48O6 NHXPEHGCODITSU-VOHOLNRBSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC(=O)[C@H]3[C@@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H]([C@@]1(C)CO)O)O)C)C InChI=1S/C31H48O6/c1-17-8-11-31(26(36)37-7)13-12-29(5)19(23(31)18(17)2)14-20(33)24-27(3)15-21(34)25(35)28(4,16-32)22(27)9-10-30(24,29)6/h14,17-18,21-25,32,34-35H,8-13,15-16H2,1-7H3/t17-,18+,21-,22-,23+,24-,25+,27+,28+,29+,30-,31+/m1/s1 516.35 BXGC0028703 Lythramine C29H37NO5 YODZWLPSGSZPHZ-FLDHPHKDSA-N COc1ccc2cc1c1cc(CC[C@@H]3OCN4C(CC(CC2)OC(=O)C)CCC[C@@H]4C3)ccc1O InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/t22-,23?,24+,25?/m1/s1 479.27 5319137 BXGC0028704 friedelinol C30H52O XCDQFROEGGNAER-UHFFFAOYSA-N OC1CCC2C(C1C)(C)CCC1C2(C)CCC2(C1(C)CCC1(C2CC(C)(C)CC1)C)C InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3 4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol 428.4 348029 BXGC0028705 N3-Methylholarrhimine C22H38N2O IWPHKBURLTUNJI-QLPKIABKSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N)C)CO)C1)C InChI=1S/C22H38N2O/c1-14(23)18-6-7-20-17-5-4-15-12-16(24-3)8-10-21(15,2)19(17)9-11-22(18,20)13-25/h4,14,16-20,24-25H,5-13,23H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1 [(3S,8R,9S,10R,13R,14S,17S)-17-[(1S)-1-aminoethyl]-10-methyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol 346.3 22214001 BXGC0028706 Kushenol I C26H30O7 QKEDJCCCNZWOBS-LMFRUQSNSA-N COc1cc(O)c(c2c1C(=O)[C@@H](O)[C@H](O2)c1ccc(cc1O)O)CC(C(=C)C)CC=C(C)C InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3/t15?,24-,26-/m1/s1 (2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 454.2 10253436 CHEMBL243147 BXGC0028707 n.a C40H52O8 WAEVEOPNYWHGKG-QBMCOUHOSA-N CC(c1cc2CC[C@@H]3[C@@](c2c(c1O)O)(CCCC3(C)C)C(=O)O[C@H]1c2cc(C(C)C)c(c(c2[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3)O)O)C InChI=1S/C40H52O8/c1-19(2)22-17-21-11-12-25-37(5,6)13-9-15-39(25,26(21)30(43)28(22)41)35(45)47-32-24-18-23(20(3)4)29(42)31(44)27(24)40-16-10-14-38(7,8)34(40)33(32)48-36(40)46/h17-20,25,32-34,41-44H,9-16H2,1-8H3/t25-,32-,33+,34-,39+,40-/m0/s1 660.37 BXGC0028708 n.a C15H22O3 LREVDAHUNCYPDP-TXFQPVFDSA-N C[C@@H](CCC1=C[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@H]1C)O InChI=1S/C15H22O3/c1-9-4-7-13-11(3)15(17)18-14(13)8-12(9)6-5-10(2)16/h8-10,13-14,16H,3-7H2,1-2H3/t9-,10-,13-,14+/m0/s1 250.16 BXGC0028709 Pawhuskin A C29H36O4 LZRXMBPDNILKDO-ZVBRSKEYSA-N C/C(=C\Cc1c(/C=C/c2ccc(c(c2CC=C(C)C)O)O)cc(cc1O)O)/CCC=C(C)C InChI=1S/C29H36O4/c1-19(2)7-6-8-21(5)10-15-25-23(17-24(30)18-28(25)32)12-11-22-13-16-27(31)29(33)26(22)14-9-20(3)4/h7,9-13,16-18,30-33H,6,8,14-15H2,1-5H3/b12-11+,21-10+ 4-[(E)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol 448.26 10366422 CHEMBL513748 BXGC0028710 Kokusaginine C14H13NO4 JBRXRVFXQIKPEA-UHFFFAOYSA-N COc1cc2c(cc1OC)nc1c(c2OC)cco1 InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3 4,6,7-trimethoxyfuro[2,3-b]quinoline 259.08 10227 50098783 CHEMBL278779 BXGC0028711 n.a C43H51N11O7 RGZSNQSMWRPTNL-XYPUQJIVSA-N CC(C[C@@H]1N=C(O)CN=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(CN=C([C@@H](N=C1O)Cc1[nH]cnc1)O)O)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)C InChI=1S/C43H51N11O7/c1-24(2)14-32-41(59)52-34(17-27-20-44-23-49-27)40(58)48-22-38(56)51-35(16-26-19-46-31-11-6-4-9-29(26)31)43(61)54-13-7-12-36(54)42(60)53-33(39(57)47-21-37(55)50-32)15-25-18-45-30-10-5-3-8-28(25)30/h3-6,8-11,18-20,23-24,32-36,45-46H,7,1 (3S,9S,12S,18S,21S)-9-(1H-imidazol-5-ylmethyl)-3,18-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone 833.4 10724186 BXGC0028712 Cholesta-8-ene-3beta,5alpha,6alpha,25-tetraol C27H46O4 OKHIHQSRFVSUFP-YGKCLOMRSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@@H](O)CC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)C InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3/t17-,18+,20-,21+,23+,25-,26-,27+/m1/s1 (3S,5R,6S,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol 434.34 11546567 BXGC0028713 Ajugasterone C C27H44O7 LQGNCUXDDPRDJH-UKTRSHMFSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 441826 CHEMBL3793486 BXGC0028714 Timosaponin Bii C45H76O19 SORUXVRKWOHYEO-UJDJZYEZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t 920.5 44191234 CHEMBL1958309 BXGC0028715 n.a C28H46O OILXMJHPFNGGTO-HMDLNFLYSA-N O[C@H]1CC[C@]2(C(=CC[C@H]3[C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20-,22-,23+,24+,25+,26-,27-,28+/m0/s1 398.35 BXGC0028716 (S)-Butyrolactone C4H6O2 GSCLMSFRWBPUSK-VKHMYHEASA-N C[C@H]1CC(=O)O1 InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3/t3-/m0/s1 (4S)-4-methyloxetan-2-one 86.04 6998969 CHEMBL452927 BXGC0028717 7-Demethoxylegonol Acetate C20H18O5 IYUKVCGRCMQIPB-UHFFFAOYSA-N CC(=O)OCCCc1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2 InChI=1S/C20H18O5/c1-13(21)22-8-2-3-14-4-6-17-16(9-14)11-19(25-17)15-5-7-18-20(10-15)24-12-23-18/h4-7,9-11H,2-3,8,12H2,1H3 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl acetate 338.12 44237572 CHEMBL1834812 BXGC0028718 Diethoxydimethylsilane C6H16O2Si YYLGKUPAFFKGRQ-UHFFFAOYSA-N CCO[Si](OCC)(C)C InChI=1S/C6H16O2Si/c1-5-7-9(3,4)8-6-2/h5-6H2,1-4H3 diethoxy(dimethyl)silane 148.09 62322 CHEMBL3561087 BXGC0028719 (R)-Ibuprofen C13H18O2 HEFNNWSXXWATRW-PCXQMPHHSA-N CC(Cc1ccc(cc1)[C@H](C([2H])([2H])[2H])C(=O)O)C InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/i3D3 (2S)-3,3,3-trideuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid 206.13 59014963 BXGC0028720 n.a C29H45NO5 ZVKJYCIUIADOCW-DWYIQYGPSA-N C[C@H]1CN[C@@]2([C@H](C1)OC(=O)C)O[C@@H]1[C@@H]([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C InChI=1S/C29H45NO5/c1-15-10-25(34-17(3)31)29(30-14-15)16(2)26-23(35-29)12-22-20-7-6-18-11-19(32)8-9-27(18,4)21(20)13-24(33)28(22,26)5/h6,15-16,19-26,30,32-33H,7-14H2,1-5H3/t15-,16-,19+,20-,21+,22+,23+,24-,25+,26-,27+,28-,29-/m1/s1 487.33 BXGC0028721 Santolina epoxide C10H16O HJAZNDMKYXLLQQ-UHFFFAOYSA-N C=CC(C1(C)CO1)C=C(C)C InChI=1S/C10H16O/c1-5-9(6-8(2)3)10(4)7-11-10/h5-6,9H,1,7H2,2-4H3 2-methyl-2-(5-methylhexa-1,4-dien-3-yl)oxirane 152.12 565371 BXGC0028722 n.a C19H23NO3 OCSPAHZJLGPXRF-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(O)c(cc1CCN(CC2)C)OC InChI=1S/C19H23NO3/c1-20-8-6-13-4-5-15(22-2)11-16(13)17-12-18(21)19(23-3)10-14(17)7-9-20/h4-5,10-12,21H,6-9H2,1-3H3 313.17 21768993 BXGC0028723 n.a C15H30O2 QSRPPMDQXUXZAD-MELADBBJSA-N CC[C@@H](CCC[C@@H](CCC[C@H](C(=O)O)C)C)C InChI=1S/C15H30O2/c1-5-12(2)8-6-9-13(3)10-7-11-14(4)15(16)17/h12-14H,5-11H2,1-4H3,(H,16,17)/t12-,13-,14+/m0/s1 242.22 BXGC0028724 n.a C20H22O11 HRYLWBLBVPVIJG-XIKSMUEASA-N COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)O)O InChI=1S/C20H22O11/c1-9(21)27-8-15-17(24)18(25)19(28-10(2)22)20(31-15)30-14-7-12-11(6-13(14)26-3)4-5-16(23)29-12/h4-7,15,17-20,24-25H,8H2,1-3H3/t15-,17-,18+,19-,20-/m1/s1 [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate 438.12 21636119 BXGC0028725 4,5-Dioxodehydrocrebanine C20H15NO6 TVMABCBARSLKAA-UHFFFAOYSA-N COc1c(OC)ccc2c1cc1c3c2c2OCOc2cc3c(=O)c(=O)n1C InChI=1S/C20H15NO6/c1-21-12-6-10-9(4-5-13(24-2)18(10)25-3)16-15(12)11(17(22)20(21)23)7-14-19(16)27-8-26-14/h4-7H,8H2,1-3H3 365.09 149599 BXGC0028726 (2-methoxyphenyl)methyl 2,6-dimethoxybenzoate C17H18O5 DEEMMGPYISQBGI-UHFFFAOYSA-N COc1ccccc1COC(=O)c1c(OC)cccc1OC InChI=1S/C17H18O5/c1-19-13-8-5-4-7-12(13)11-22-17(18)16-14(20-2)9-6-10-15(16)21-3/h4-10H,11H2,1-3H3 (2-methoxyphenyl)methyl 2,6-dimethoxybenzoate 302.12 5319408 BXGC0028727 noscapine C22H23NO7 AKNNEGZIBPJZJG-UHFFFAOYSA-N COc1ccc2c(c1OC)C(=O)OC2C1N(C)CCc2c1c(OC)c1c(c2)OCO1 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one 413.15 4544 CHEMBL402487 BXGC0028728 cannabidiol C21H30O2 QHMBSVQNZZTUGM-QNSVNVJESA-N CCCCCc1cc(O)c(c(c1)O)C1C=C(C)CC[C@@H]1C(=C)C InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m1/s1 2-[(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 314.22 9966641 BXGC0028729 Cowagarcinone D C28H30O6 QAHKVGNDCXMIJR-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)c(O)cc1c2c(=O)c2c(o1)cc(c(c2O)CC=C(C)C)O)C InChI=1S/C28H30O6/c1-15(2)7-6-11-28(5)12-10-18-23-21(14-20(30)27(18)34-28)33-22-13-19(29)17(9-8-16(3)4)25(31)24(22)26(23)32/h7-8,10,12-14,29-31H,6,9,11H2,1-5H3 5,9,11-trihydroxy-3-methyl-10-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)pyrano[3,2-a]xanthen-12-one 462.2 101741108 BXGC0028730 Cyclomethyltryptophan C12H12N2O2 FSNCEEGOMTYXKY-JTQLQIEISA-N OC(=O)[C@H]1NCc2c(C1)c1ccccc1[nH]2 InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid 216.09 449440 TCR CHEMBL155546 BXGC0028731 n.a C28H30O9 HVTFEHJSUSPQBK-QVMKZIAJSA-N O=C1O[C@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@]3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@@H]2[C@@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16+,18+,19+,23-,24+,25+,26+,27-,28-/m1/s1 510.19 BXGC0028732 n.a C31H54O2 JLKJOCQPKYTXIN-OPGMDCAGSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(C(C)C)(C)C)C)C)C InChI=1S/C31H54O2/c1-20(2)29(5,6)16-13-21(3)26-11-12-27-25-10-9-23-19-24(33-22(4)32)14-17-30(23,7)28(25)15-18-31(26,27)8/h20-21,23-28H,9-19H2,1-8H3/t21-,23+,24+,25+,26-,27+,28+,30+,31-/m1/s1 458.41 BXGC0028733 Gallomyricitrin C28H24O16 IXDHJNNHLVGCLC-MXXRNXGISA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8-,19-,23+,26+,28-/m0/s1 [(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate 616.11 5316590 CHEMBL2152656 BXGC0028734 Coronarin D C20H30O3 DYYYQLXAGIXUGM-FKKKBMQXSA-N OC1OC(=O)/C(=C\C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7-/t15-,16-,17?,20+/m0/s1 (3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one 318.22 52947373 CHEMBL1288153 BXGC0028735 n.a C13H16O3 LQSHAKTVKPSCBH-YTRLOHGQSA-N C[C@@H](CC#CC#C/C=C/[C@@H]([C@H](C=C)O)O)O InChI=1S/C13H16O3/c1-3-12(15)13(16)10-8-6-4-5-7-9-11(2)14/h3,8,10-16H,1,9H2,2H3/b10-8+/t11-,12-,13-/m0/s1 220.11 BXGC0028736 Ecdysterone C27H44O7 NKDFYOWSKOHCCO-KCJGERRASA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1C2CC[C@]2([C@@]1(O)CC[C@@H]2C([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21-,22+,24+,25+,26?,27+/m0/s1 (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 439770 BXGC0028737 Ethyl 2-methoxybenzoate C10H12O3 FNODWEPAWIJGPM-UHFFFAOYSA-N CCOC(=O)c1ccccc1OC InChI=1S/C10H12O3/c1-3-13-10(11)8-6-4-5-7-9(8)12-2/h4-7H,3H2,1-2H3 ethyl 2-methoxybenzoate 180.08 81784 CHEMBL3183817 BXGC0028738 n.a C27H34O18 VATAEGUJSMJIQD-ZHCBYBAQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](Oc3c([C@@H]2O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C27H34O18/c28-5-13-17(35)19(37)21(39)26(42-13)44-24-14(6-29)43-27(22(40)20(24)38)45-25-18(36)15-9(31)3-8(30)4-12(15)41-23(25)7-1-10(32)16(34)11(33)2-7/h1-4,13-14,17-40H,5-6H2/t13-,14-,17+,18+,19+,20-,21-,22-,23-,24-,25+,26+,27+/m1/s1 646.17 BXGC0028739 bufarenogin C24H32O6 SOGONHOGEFLVPE-BHZHDSHXSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21+,22+,23+,24+/m1/s1 5-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 416.22 204810 BXGC0028740 Massonianoside C C26H34O10 FYWCDZKQBWSMDD-JNOGGQTRSA-N OCCCc1cc2C(CO)C(Oc2c(c1)OC)c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17?,21-,22+,23+,24?,26-/m0/s1 (2S,3R,4R,5R,6S)-2-[4-[3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol 506.22 5319297 BXGC0028741 8-Hydroxycannabinolic Acid A C22H26O5 DMVDJDMFQCOKJW-UHFFFAOYSA-N CCCCCc1cc2OC(C)(C)c3c(c2c(c1C(=O)O)O)cc(c(c3)O)C InChI=1S/C22H26O5/c1-5-6-7-8-13-10-17-19(20(24)18(13)21(25)26)14-9-12(2)16(23)11-15(14)22(3,4)27-17/h9-11,23-24H,5-8H2,1-4H3,(H,25,26) 1,8-dihydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid 370.18 44139742 CHEMBL560418 BXGC0028742 2,12-Dichloroisoplagiochin D C28H22Cl2O4 LJSXPWWNJOGXBB-UHFFFAOYSA-N Clc1cc2CCc3cc(O)c(cc3c3ccc(CCc4cc(c(c1O)c2)c(O)cc4)cc3O)Cl InChI=1S/C28H22Cl2O4/c29-23-14-20-18(13-27(23)33)6-3-17-10-22(28(34)24(30)11-17)21-9-15(5-8-25(21)31)1-2-16-4-7-19(20)26(32)12-16/h4-5,7-14,31-34H,1-3,6H2 492.09 21631693 BXGC0028743 (6S)-4beta-[2-[5-(Butoxycarbonyl)-3-pyridyl]ethenyl]-5beta-ethenyl-6alpha-(beta-D-glucopyranosyloxy)-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester C27H35NO11 FDMBPQGENUCKDT-AWVYWMHPSA-N CCCCOC(=O)c1cncc(c1)/C=C/[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H35NO11/c1-4-6-9-36-24(33)16-10-15(11-28-12-16)7-8-18-17(5-2)26(37-14-19(18)25(34)35-3)39-27-23(32)22(31)21(30)20(13-29)38-27/h5,7-8,10-12,14,17-18,20-23,26-27,29-32H,2,4,6,9,13H2,1,3H3/b8-7+/t17-,18+,20-,21-,22+,23-,26+,27+/m1/s1 butyl 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridine-3-carboxylate 549.22 102193289 BXGC0028744 n.a C49H76O20 GKTXWZIFMHNHSM-KMEHSFQVSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C[C@H]1OC(=O)C)(C)C(=O)O)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C49H76O20/c1-21-30(53)32(55)35(58)40(64-21)68-37-31(54)25(52)19-63-41(37)69-38-34(57)33(56)36(39(59)60)67-42(38)66-28-12-13-46(5)26(47(28,6)20-50)11-14-49(8)27(46)10-9-23-24-17-44(3,43(61)62)18-29(65-22(2)51)45(24,4)15-16-48(23,49)7/h9,21,24-38,4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3 984.49 100916138 BXGC0028745 n.a C47H32O30 VXVQHKNGDGHVCA-JBNQOJBWSA-N O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(Oc3c(cc(c(c3O)O)O)C(=O)O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)[C@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C47H32O30/c48-15-1-9(2-16(49)27(15)54)42(66)77-47-36(63)40-39(75-45(69)12-5-20(53)38-26(12)25-11(44(68)74-38)4-18(51)29(56)33(25)60)22(73-47)8-71-43(67)10-3-17(50)28(55)32(59)23(10)24-13(46(70)76-40)7-21(31(58)34(24)61)72-37-14(41(64)65)6-19(52)3 1076.1 BXGC0028746 retrorsine C18H25NO6 BCJMNZRQJAVDLD-OQIMHWJESA-N C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m0/s1 351.17 1549037 BXGC0028747 Uncarine E C21H24N2O4 JMIAZDVHNCCPDM-GKELRCLMSA-N COC(=O)C1=CO[C@@H]([C@H]2[C@H]1C[C@H]1N(C2)CC[C@]21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m1/s1 methyl (1R,4aR,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 12304287 CHEMBL2307077 BXGC0028748 isorhamnetin 3-O-(6"-O-p-coumaroyl)-glucoside C31H28O14 TVMGLJJYKIHJNJ-SETHOQODSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)34)29-30(26(38)24-19(35)11-17(33)12-21(24)43-29)45-31-28(40)27(39)25(37)22(44-31)13-42-23(36)9-4-14-2-6-16(32)7-3-14/h2-12,22,25,27-28,31-35,37,39-40H,13H2,1H3/b9-4+/t22-,25-,27+,28-,31+/m1/s1 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 624.15 44429737 CHEMBL233903 BXGC0028749 n.a C22H22O12 RCCHIJJQDUZNBN-VWUVKWPCSA-N OC[C@@H]1O[C@H](Oc2c(O)cc3c(c2O)c(=O)c(c(o3)c2ccc(cc2)O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-21-16(28)13-11(32-19(21)8-2-4-9(24)5-3-8)6-10(25)20(15(13)27)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14-,17+,18-,22+/m0/s1 478.11 BXGC0028750 20,29,30-Trinorlupa-18-ene-3beta-ol C27H44O HKKMGGKMNHKQMC-PMEZWALUSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CCC1)C)C)C InChI=1S/C27H44O/c1-23(2)20-11-15-27(6)21(25(20,4)14-12-22(23)28)10-9-19-18-8-7-13-24(18,3)16-17-26(19,27)5/h8,19-22,28H,7,9-17H2,1-6H3/t19-,20+,21-,22+,24-,25+,26-,27-/m1/s1 (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-ol 384.34 90976117 BXGC0028751 Torreyayunnin C20H26O4 WDKBIUNFLNEEEH-XOBRGWDASA-N O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2c(O)c(c(c1)C(C)C)O)C InChI=1S/C20H26O4/c1-10(2)11-8-12-13(21)9-14-19(3,4)15(22)6-7-20(14,5)16(12)18(24)17(11)23/h8,10,14,23-24H,6-7,9H2,1-5H3/t14-,20-/m0/s1 (4aS,10aR)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione 330.18 11045771 BXGC0028752 scuteamoenoside C22H24O11 KOBUGDLTCAJTND-DOARKGTESA-N OC[C@H]1O[C@@H](Oc2cccc(c2[C@@H]2CC(=O)c3c(O2)cc(cc3O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-30-9-5-11(25)17-12(26)7-15(31-14(17)6-9)18-10(24)3-2-4-13(18)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-6,15-16,19-25,27-29H,7-8H2,1H3/t15-,16+,19+,20-,21+,22+/m0/s1 (2S)-5-hydroxy-2-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-2,3-dihydrochromen-4-one 464.13 130116 BXGC0028753 chebulinic acid C41H32O27 YGVHOSGNOYKRIH-UHFFFAOYSA-N OC(=O)CC1C(=O)OC2C(COC(=O)c3cc(O)c(c(c3)O)O)OC(C(C2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3C1C(O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31 956.11 250396 BXGC0028754 (E)-3-(1,3-Benzodioxol-5-Yl)-1-Pyrrolidin-1-Ylprop-2-En-1-One C14H15NO3 SXFYVDPKNPGHKJ-GQCTYLIASA-N O=C(N1CCCC1)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2/b6-4+ (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one 245.11 694735 50401983 CHEMBL2203920 BXGC0028755 n.a C49H78O18 PLZRSHBDUZLMPJ-YTQILGASSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C49H78O18/c1-44(2)16-18-49(43(59)61-9)19-17-47(6)23(24(49)20-44)10-11-28-46(5)14-13-29(45(3,4)27(46)12-15-48(28,47)7)64-42-37(66-41-34(56)32(54)30(52)25(21-50)62-41)35(57)36(38(67-42)39(58)60-8)65-40-33(55)31(53)26(22-51)63-40/h10,24-38,40-42,50- 954.52 BXGC0028756 AKOS032962704 C44H48O15 QSCIDKJZGZYKSP-PAOGRBNRSA-N O=C(O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@]1(C)CO3)O)C)COC(=O)c1ccccc1)C=Cc1ccccc1 InChI=1S/C44H48O15/c1-24-32(59-35(50)19-18-29-14-10-8-11-15-29)21-34(55-25(2)45)43(23-53-40(51)30-16-12-9-13-17-30)36(24)37(56-26(3)46)31-20-33(49)42(7)44(52,41(31,6)22-54-42)39(58-28(5)48)38(43)57-27(4)47/h8-19,31-32,34,36-39,52H,1,20-23H2,2-7H3/t31-,32- 816.3 132587092 BXGC0028757 n.a C15H12O6 UTPWFCOYBGZAFI-HNNXBMFYSA-N Oc1ccc(cc1)[C@]1(O)Oc2cc(O)cc(c2CC1=O)O InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)14(19)7-11-12(18)5-10(17)6-13(11)21-15/h1-6,16-18,20H,7H2/t15-/m0/s1 288.06 BXGC0028758 n.a C41H70O11 UOOQQKZWCQQKRN-ZSIRGDCPSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C41H70O11/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-40(24,5)29(26)15-17-41(27,28)6)50-39-37(48)35(46)33(44)31(52-39)20-49-38-36(47)34(45)32(43)30(19-42)51-38/h10,21-23,25-39,42-48H,7-9,11-20H2,1-6H3/t22-,23-,25+,26+,27-,28+,29+, 738.49 BXGC0028759 10,17-dioxosparteine C15H22N2O2 BUJFCCGYEMOGKQ-LPWJVIDDSA-N O=C1[C@@H]2C[C@H]([C@@H]3N1CCCC3)C(=O)N1[C@H]2CCCC1 InChI=1S/C15H22N2O2/c18-14-10-9-11(13-6-2-4-8-17(13)14)15(19)16-7-3-1-5-12(10)16/h10-13H,1-9H2/t10-,11-,12-,13+/m1/s1 262.17 12313822 BXGC0028760 (S)-5-Hydroxy-2-(1-Hydroxyethyl)Naphtho[2,3-B]Furan-4,9-Dione C14H10O5 XJGFVZBTNKODFQ-LURJTMIESA-N C[C@@H](c1oc2c(c1)C(=O)c1c(C2=O)cccc1O)O InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione 258.05 14159819 CHEMBL392591 BXGC0028761 Pyrrolemarumine 4''-O-alpha-L-rhamnopyranoside C19H23NO7 ZUKPRTWSPHBCOQ-RNTHYAPCSA-N OCc1ccc(n1Cc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C=O InChI=1S/C19H23NO7/c1-11-16(23)17(24)18(25)19(26-11)27-15-6-2-12(3-7-15)8-20-13(9-21)4-5-14(20)10-22/h2-7,9,11,16-19,22-25H,8,10H2,1H3/t11-,16-,17+,18+,19-/m0/s1 5-(hydroxymethyl)-1-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]pyrrole-2-carbaldehyde 377.15 101794622 BXGC0028762 n.a C13H16N2O6S KALLOBHOSBSWGD-AFDCIIKGSA-O C[C@@H]([C@@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)[S+](/C=C/N=C(O)C)O)O InChI=1S/C13H16N2O6S/c1-6(16)10-8-5-9(22(21)4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16,21H,5H2,1-2H3,(H-,14,17,19,20)/p+1/b4-3+/t6-,8+,10-,22?/m0/s1 329.08 BXGC0028763 Bornylmagnolol C28H34O2 WDJOGJXRIXJSCD-LDCMCGJDSA-N C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O[C@@H]1CC2C(C1(C)CC2)(C)C InChI=1S/C28H34O2/c1-6-8-19-10-12-24(29)22(16-19)23-17-20(9-7-2)11-13-25(23)30-26-18-21-14-15-28(26,5)27(21,3)4/h6-7,10-13,16-17,21,26,29H,1-2,8-9,14-15,18H2,3-5H3/t21?,26-,28?/m1/s1 4-prop-2-enyl-2-[5-prop-2-enyl-2-[[(3R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]oxy]phenyl]phenol 402.26 13337239 BXGC0028764 Urolignoside C26H34O11 NYAPVWGUAUDHRY-KUCLMONLSA-N OCCCc1cc(OC)c2c(c1)[C@H](CO)[C@H](O2)c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20+,21+,22-,23+,24+,26+/m0/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol 522.21 10602086 CHEMBL2336751 BXGC0028765 Cyanidin-3-rutinoside-5-glucoside C34H42O19 WJQQGRWQTYYVSM-BDGHTWANSA-O OC[C@H]1C[C@@H]([O+]=c2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C34H42O19/c1-11-23(39)27(43)30(46)33(49-11)48-10-22-26(42)29(45)31(47)34(53-22)52-21-8-15-18(50-20-5-13(9-35)24(40)28(44)25(20)41)6-14(36)7-19(15)51-32(21)12-2-3-16(37)17(38)4-12/h2-4,6-8,11,13,20,22-31,33-35,39-47H,5,9-10H2,1H3,(H2-,36,37,38)/p+ (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 755.24 5316222 BXGC0028766 13,16-docosadienoic acid C22H40O2 HVGRZDASOHMCSK-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCCCCCC(=O)O InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24) docosa-13,16-dienoic acid 336.3 193435 BXGC0028767 n.a C15H22O9 PESNXVJICRFESF-PPHWHCQRSA-N OC[C@H]([C@@H](c1ccc(cc1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C15H22O9/c16-5-9(19)14(7-1-3-8(18)4-2-7)24-15-13(22)12(21)11(20)10(6-17)23-15/h1-4,9-22H,5-6H2/t9-,10-,11-,12+,13-,14-,15+/m1/s1 346.13 BXGC0028768 n.a C24H28O11 SCIGYBYAZUFDLA-YRWPAIAPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)C=Cc4ccccc4)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O11/c25-10-14-18(28)19(29)20(30)23(33-14)34-22-16-13(8-9-31-22)17(27)21-24(16,35-21)11-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 492.16 BXGC0028769 n.a C26H36O8 BWFBYMWNGMAUMC-UELGWNLWSA-N COc1c(C)c(oc(=O)c1C)[C@]([C@H](/C(=C/C(=C/[C@]1(C)O[C@@H]([C@@]2([C@H]1O2)C)C)/C)/C)OC(=O)C)(O)C InChI=1S/C26H36O8/c1-13(12-24(7)23-26(9,34-23)17(5)33-24)11-14(2)20(31-18(6)27)25(8,29)21-15(3)19(30-10)16(4)22(28)32-21/h11-12,17,20,23,29H,1-10H3/b13-12+,14-11+/t17-,20+,23+,24+,25+,26-/m1/s1 476.24 BXGC0028770 yukovanol C20H18O6 CXIZZLWYTVCYIE-ZWKOTPCHSA-N Oc1ccc(cc1)[C@H]1Oc2c(C(=O)[C@@H]1O)c(O)cc1c2C=CC(O1)(C)C InChI=1S/C20H18O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-9,17-18,21-22,24H,1-2H3/t17-,18+/m0/s1 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one 354.11 44584009 CHEMBL463745 BXGC0028771 Tigloylgomisin P C28H34O9 BKGUPIVDQHHVMV-TWJXSMCESA-N C/C=C(/C(=O)O[C@@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)\C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26+,28+/m0/s1 514.22 5318785 CHEMBL253907 BXGC0028772 Lotoside I C48H80O19 YTOUOWGIWWJGTJ-MQDYDPNJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)[C@@H](O)[C@]2([C@@H]3[C@@](C)(O)[C@H](O2)CC=C(C)C)O)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H80O19/c1-20(2)10-13-28-47(9,59)38-22-11-12-26-44(6)16-15-27(43(4,5)25(44)14-17-45(26,7)46(22,8)42(58)48(38,60)67-28)64-41-37(66-39-34(56)32(54)29(51)21(3)61-39)36(31(53)24(19-50)63-41)65-40-35(57)33(55)30(52)23(18-49)62-40/h10,21-42,49-60H,11 960.53 102066551 BXGC0028773 3,4-dimethylbenzaldehyde C9H10O SMUVABOERCFKRW-UHFFFAOYSA-N O=Cc1cc(C)ccc1C InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3 2,5-dimethylbenzaldehyde 134.07 22015 BXGC0028774 n.a C20H28O2 RHCBUXSXDFNUAG-LVILPIHRSA-N C=C1[C@@H](O)C[C@@H]2[C@]([C@H]1/C=C\c1cocc1)(C)CCCC2(C)C InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6-/t16-,17-,18-,20+/m0/s1 300.21 BXGC0028775 (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-N,N,10,13-Tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Amine C25H44N2 YTNIUPZRMQLHNV-XSIUSZODSA-N CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C)C InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1 (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine 372.35 442979 50421628 CHEMBL344384 BXGC0028776 notoginsenoside Fc C58H98O26 XBGLCVZQMWKHFC-NMQALWILSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)41(69)40(68)31(80-51)23-77-49-44(72)36(64)27(62)21-75-49)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-52-47(42(70)38(66)29(19-59)78-52)83-53-48(43(71)39(67)30(20-60)79-5 (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8 1210.63 75412556 BXGC0028777 n.a C45H76O18 FQMSOJMRNXFKPU-FUHXBHLESA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C45H76O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h19-42,46-56H,6-18H2,1-5H3/t19- 904.5 BXGC0028778 Fangchinoline C37H40N2O6 IIQSJHUEZBTSAT-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 608.29 73481 50241651 CHEMBL504256 BXGC0028779 n.a C32H42O15 HOEJZUNTMYNYNO-XUJNCSPOSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1OC(=O)CC=Cc1ccc(c(c1)OC)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C32H42O15/c1-16-25(37)26(38)27(39)31(44-16)47-30-28(40)29(46-24(36)6-4-5-17-7-9-19(34)21(13-17)41-2)23(15-33)45-32(30)43-12-11-18-8-10-20(35)22(14-18)42-3/h4-5,7-10,13-14,16,23,25-35,37-40H,6,11-12,15H2,1-3H3/t16-,23+,25-,26+,27+,28-,29+,30+,31-, 666.25 BXGC0028780 Lespeflorin G12 C21H20O5 VWRAKYMXGMVCQG-YJBOKZPZSA-N COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc(c1c2C=CC(O1)(C)C)O InChI=1S/C21H20O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,15,18,22H,10H2,1-3H3/t15-,18-/m0/s1 352.13 25243328 CHEMBL562225 BXGC0028781 n.a C19H30O3 LLECFUMUXOJJBT-FCKBKEJFSA-N O=C1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C InChI=1S/C19H30O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14-,15+,16-,17+,18+,19-/m0/s1 306.22 BXGC0028782 n.a C22H18O7 OHAIRVQDXRWIFM-QJAIXKHESA-N O=C(c1cccc2c1C[C@H]1Oc3cccc(c3[C@@H]([C@@H]1O2)O)O)O[C@@H]1[C@H]2C=C[C@@H]1O2 InChI=1S/C22H18O7/c23-12-4-2-6-14-18(12)19(24)21-17(26-14)9-11-10(3-1-5-13(11)28-21)22(25)29-20-15-7-8-16(20)27-15/h1-8,15-17,19-21,23-24H,9H2/t15-,16+,17-,19+,20-,21-/m1/s1 394.11 BXGC0028783 3-OCTEN-2-ONE C8H14O ZCFOBLITZWHNNC-UHFFFAOYSA-N CCCCC=CC(=O)C InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3 oct-3-en-2-one 126.1 15475 BXGC0028784 Casuarinin C41H28O26 MMQXBTULXAEKQE-LVFBLPLOSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42- 936.09 13834145 50250998 CHEMBL507387 BXGC0028785 Pterosin L 3-glucoside C21H30O9 BAJYZVANUBPHAA-XPBFNSCUSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@]([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C)CO InChI=1S/C21H30O9/c1-9-6-12-14(10(2)11(9)4-5-22)18(28)21(3,8-24)19(12)30-20-17(27)16(26)15(25)13(7-23)29-20/h6,13,15-17,19-20,22-27H,4-5,7-8H2,1-3H3/t13-,15-,16+,17-,19-,20+,21+/m1/s1 (2R,3R)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one 426.19 102412700 BXGC0028786 n.a C14H10O5 VWDTYJAGGMBIAN-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c2ccc(c1O)O InChI=1S/C14H10O5/c1-19-6-4-8-11(10(16)5-6)7-2-3-9(15)14(18)12(7)13(8)17/h2-5,15-16,18H,1H3 1,2,5-trihydroxy-7-methoxyfluoren-9-one 258.05 BXGC0028787 n.a C21H28O4 XVJVYYOTHOAHCB-LGLBSWAJSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@](OC2)(C)O)C InChI=1S/C21H28O4/c1-19-8-7-13(22)9-12(19)3-4-14-15-5-6-17-20(2,24)25-11-21(15,17)10-16(23)18(14)19/h7-9,14-18,23-24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17+,18+,19-,20+,21+/m0/s1 344.2 BXGC0028788 d-Limonen-10-ol C10H16O UIMAEYMKYMNCGW-JTQLQIEISA-N OCC(=C)[C@@H]1CCC(=CC1)C InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,10-11H,2,4-7H2,1H3/t10-/m0/s1 2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-en-1-ol 152.12 11019061 BXGC0028789 n.a C20H32O3 KNDKWZIZEPJABD-BPBWPEBBSA-N C[C@@H]1CC/C(=C\[C@H](C)C(=O)CC/C=C(/CC(=O)C1)\C)/C(O)(C)C InChI=1S/C20H32O3/c1-14-7-6-8-19(22)16(3)13-17(20(4,5)23)10-9-15(2)12-18(21)11-14/h7,13,15-16,23H,6,8-12H2,1-5H3/b14-7+,17-13+/t15-,16+/m1/s1 320.24 BXGC0028790 isosilybin C25H22O10 FDQAOULAVFHKBX-DBMPWETRSA-N OCC1Oc2cc(ccc2OC1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 21723007 BXGC0028791 Buxoxybenzamine C35H50N2O5 JMNDJFQMPPGUNI-NSEPDUHCSA-N CC(=O)O[C@H]1C[C@@H]2[C@@]3(CC4=C[C@H]([C@@H](C([C@H]14)(C)C)N=C(c1ccccc1)O)O)O[C@H]3C[C@]1([C@@]2(C)CC[C@@H]1[C@@H](N(C)C)C)C InChI=1S/C35H50N2O5/c1-20(37(7)8)24-14-15-33(5)27-17-26(41-21(2)38)29-23(18-35(27)28(42-35)19-34(24,33)6)16-25(39)30(32(29,3)4)36-31(40)22-12-10-9-11-13-22/h9-13,16,20,24-30,39H,14-15,17-19H2,1-8H3,(H,36,40)/t20-,24+,25+,26-,27-,28-,29-,30-,33-,34+,35+/m0 578.37 44566297 CHEMBL444296 BXGC0028792 Isocrotonic acid C4H6O2 LDHQCZJRKDOVOX-IHWYPQMZSA-N C/C=C\C(=O)O InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2- (Z)-but-2-enoic acid 86.04 643792 BXGC0028793 N-Methypachysamine A C25H46N2 IHGKQRLXUYWOQB-SYILLIHQSA-N CN([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)C InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1 (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine 374.37 44587246 50272518 CHEMBL496255 BXGC0028794 Ethyl cis-4-octenoate C10H18O2 WRUZCQAJIHSQPL-SREVYHEPSA-N CCC/C=C\CCC(=O)OCC InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6- ethyl (Z)-oct-4-enoate 170.13 5352770 BXGC0028795 n.a C25H36O5 PRPHOIJGTAGZKE-OQJKTMFXSA-N C/C=C(/C(=O)O[C@@H]1CC[C@H]2[C@]([C@H]1C)(C)C[C@@H](C(=O)[C@@H]2OC(=O)C=C(C)C)C(=C)C)\C InChI=1S/C25H36O5/c1-9-16(6)24(28)29-20-11-10-19-23(30-21(26)12-14(2)3)22(27)18(15(4)5)13-25(19,8)17(20)7/h9,12,17-20,23H,4,10-11,13H2,1-3,5-8H3/b16-9+/t17-,18+,19+,20+,23+,25+/m0/s1 416.26 BXGC0028796 Kaempferol 3-O-Alpha-L-(2''-E-P-Coumaroyl-3''-Z-P-Coumaroyl)Rhamnoside C39H32O14 HKZIBACORRUGAC-DJVSQZLHSA-N Oc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6-,17-7+/t20-,33-,36+,38+,39-/m0/s1 [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 724.18 44612901 CHEMBL1075911 BXGC0028797 n.a C60H85N15O14 VMYFCWSHTOSIJD-FXNALBBYSA-N OC(=O)CC[C@@H]1N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@@H]2C[C@@]3([C@H](N2C(=O)[C@@H](N=C(CN=C([C@@H](N=C(CN=C([C@@H](N=C1O)CCCNC(=N)N)O)O)Cc1ccc(cc1)O)O)O)CC(C)C)Nc1c3cccc1)CC=C(C)C)C(C)C InChI=1S/C60H85N15O14/c1-31(2)21-22-60-28-44-55(87)73-49(33(5)6)57(89)74-24-10-14-43(74)54(86)71-41(27-45(61)77)53(85)70-39(19-20-48(80)81)52(84)69-38(13-9-23-64-59(62)63)50(82)65-29-46(78)67-40(26-34-15-17-35(76)18-16-34)51(83)66-30-47(79)68-42(25-32(3)4 1239.64 BXGC0028798 n.a C57H94O28 HCGUTWLGNXVZGT-FUSDYRLPSA-N OC[C@H]1O[C@H](O[C@@]2(CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@@H]2[C@H]3C(=C(O2)CC[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2O[C@H](CO)[C@H]( InChI=1S/C57H94O28/c1-21(20-76-51-44(72)40(68)35(63)29(15-58)79-51)5-8-27-22(2)34-28(77-27)13-26-24-7-6-23-14-57(12-11-55(23,3)25(24)9-10-56(26,34)4,85-54-47(75)43(71)38(66)32(18-61)82-54)50-49(84-53-46(74)42(70)37(65)31(17-60)81-53)48(39(67)33(19-62)78-5 1226.59 BXGC0028799 (+)-4'-Hydroxy-4-methoxydalbergione C16H14O4 DLCVFIMWFKVRTM-GFCCVEGCSA-N COC1=CC(=O)C(=CC1=O)[C@@H](c1ccc(cc1)O)C=C InChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3/t12-/m1/s1 2-[(1R)-1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione 270.09 51394747 BXGC0028800 Secologanoside C16H22O11 RGTONEMDTVVDMY-GRTPNEQMSA-N C=C[C@H]1[C@@H](OC=C([C@H]1CC(=O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/t6-,7+,9-,11-,12+,13-,15+,16+/m1/s1 (2S,3R,4S)-4-(carboxymethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid 390.12 14136854 BXGC0028801 16-Methyloxacyclohexadeca-3,5-dien-2-one C16H26O2 ILDVFHYYKVRVKW-ZNUXKPFCSA-N CC1CCCCCCCCC/C=C\C=C/C(=O)O1 InChI=1S/C16H26O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16(17)18-15/h8,10,12,14-15H,2-7,9,11,13H2,1H3/b10-8-,14-12- (3Z,5Z)-16-methyl-1-oxacyclohexadeca-3,5-dien-2-one 250.19 5377233 BXGC0028802 4-Nonyne C9H16 RAYTXPDVKZFUEI-UHFFFAOYSA-N CCCCC#CCCC InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3 non-4-yne 124.13 140650 BXGC0028803 n.a C15H26O YTLMZAPWDFQBAI-MXAVVETBSA-N C[C@]1(O)CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)8-9-14(4,16)11-10-15(11,12)13/h11,16H,5-10H2,1-4H3/t11-,13-,14-,15-/m0/s1 (1aR,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol 222.2 15241194 BXGC0028804 Simplexin C30H44O8 JAQJQYMDHBSCKO-JDVVNZBPSA-N CCCCCCCCC[C@@]12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1 532.3 119045 CHEMBL444290 BXGC0028805 Epitaondiol diacetate C31H44O5 GSOQDUALHDCWOK-SPBJIBABSA-N CC(=O)Oc1cc2C[C@H]3[C@](Oc2c(c1)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C InChI=1S/C31H44O5/c1-18-15-22(34-19(2)32)16-21-17-25-30(7)12-9-23-28(4,5)26(35-20(3)33)11-13-29(23,6)24(30)10-14-31(25,8)36-27(18)21/h15-16,23-26H,9-14,17H2,1-8H3/t23-,24+,25+,26-,29-,30+,31-/m0/s1 496.32 101630579 BXGC0028806 n.a C30H45NO8 WVVVWNOGEISFFR-HERZNAPNSA-N CCOC(=O)N1C[C@@H](C)C[C@@H]2[C@@H]1[C@@H](C)[C@]1(O2)C[C@H](O)[C@H]2C(=C1C)C(=O)[C@@H]1[C@H]2CC[C@H]2[C@]1(C)[C@@H](O)[C@@H]([C@H](C2)O)O InChI=1S/C30H45NO8/c1-6-38-28(37)31-12-13(2)9-20-24(31)15(4)30(39-20)11-19(33)22-17-8-7-16-10-18(32)25(34)27(36)29(16,5)23(17)26(35)21(22)14(30)3/h13,15-20,22-25,27,32-34,36H,6-12H2,1-5H3/t13-,15+,16+,17-,18-,19-,20+,22-,23-,24-,25+,27-,29-,30-/m0/s1 547.31 BXGC0028807 ustusorane B C15H14O3 OOSHVFPYQURYMZ-UHFFFAOYSA-N CC1=Cc2c(CO1)c1OC(=C(C)C)C(=O)c1cc2 InChI=1S/C15H14O3/c1-8(2)14-13(16)11-5-4-10-6-9(3)17-7-12(10)15(11)18-14/h4-6H,7H2,1-3H3 7-methyl-2-propan-2-ylidene-9H-furo[3,2-h]isochromen-3-one 242.09 44557645 CHEMBL1078203 BXGC0028808 Taxuspinanane D C31H38O11 GERGUKHEZFJMEB-NGHSAJJSSA-N CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)C(=O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,20-21,23-26,35-36,38H,12-14H2,1-6H3/t20-,21+,23+,24-,25-,26-,29+,30-,31+/m0/s1 586.24 5321736 CHEMBL265977 BXGC0028809 (S)-3-Ethyl-4-methylpentanol C8H18O RWIFVESHBHTZEM-QMMMGPOBSA-N OCC[C@@H](C(C)C)CC InChI=1S/C8H18O/c1-4-8(5-6-9)7(2)3/h7-9H,4-6H2,1-3H3/t8-/m0/s1 (3S)-3-ethyl-4-methylpentan-1-ol 130.14 59911029 BXGC0028810 Mussaenosidic acid C16H24O10 VLCHQFXSBHIBRV-NJPMDSMTSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-16(23)3-2-6-7(13(21)22)5-24-14(9(6)16)26-15-12(20)11(19)10(18)8(4-17)25-15/h5-6,8-12,14-15,17-20,23H,2-4H2,1H3,(H,21,22)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1 (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 376.14 21633105 CHEMBL3426657 BXGC0028811 3-Decen-2-one C10H18O JRPDANVNRUIUAB-CMDGGOBGSA-N CCCCCC/C=C/C(=O)C InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h8-9H,3-7H2,1-2H3/b9-8+ (E)-dec-3-en-2-one 154.14 5363233 CHEMBL206566 BXGC0028812 Curculigoside D C22H26O11 FUMJMMSKXPMVAE-DRASZATQSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(OC)ccc(c2OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c1-29-14-8-7-12(24)20(30-2)16(14)21(28)31-10-11-5-3-4-6-13(11)32-22-19(27)18(26)17(25)15(9-23)33-22/h3-8,15,17-19,22-27H,9-10H2,1-2H3/t15-,17-,18+,19-,22-/m1/s1 [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2,6-dimethoxybenzoate 466.15 21580518 CHEMBL258047 BXGC0028813 1-Pyrrolizino-3-(2,4,5-trimethoxyphenyl)-2-propene-1-one C16H21NO4 CUIVKXVMMSFHFP-VOTSOKGWSA-N COc1cc(OC)c(cc1/C=C/C(=O)N1CCCC1)OC InChI=1S/C16H21NO4/c1-19-13-11-15(21-3)14(20-2)10-12(13)6-7-16(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6+ (E)-1-pyrrolidin-1-yl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one 291.15 11514809 BXGC0028814 n.a C32H42O15 SGQQCSHVXAXBTJ-ZVQKGNERSA-N COc1cc(O)c(c2c1[C@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@H](O)[C@H](O2)c1ccc(cc1)O)CC=C(C)C InChI=1S/C32H42O15/c1-13(2)4-9-16-17(34)10-19(42-3)21-29(16)46-28(14-5-7-15(33)8-6-14)27(41)30(21)47-32-26(40)24(38)23(37)20(45-32)12-44-31-25(39)22(36)18(35)11-43-31/h4-8,10,18,20,22-28,30-41H,9,11-12H2,1-3H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-,30+,31+, 666.25 BXGC0028815 n.a C21H30O5 VZMXLSLKOHIKTQ-OAQYLSRUSA-N CC(=CCC1=C(O)C(=C([C@@](C1=O)(O)CC=C(C)C)O)C(=O)CC(C)C)C InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23,25-26H,8,10-11H2,1-6H3/t21-/m1/s1 362.21 BXGC0028816 tenuecyclamide C C20H22N6O4S3 DMFUPHMBLSJHNR-ONGXEEELSA-N CSCC[C@@H]1N=C(O)c2csc(n2)CN=C(O)c2nc([C@@H](N=C(c3nc1sc3)O)C)oc2C InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/t9-,11-/m0/s1 506.09 10720367 CHEMBL518880 BXGC0028817 Deacetylasperulosidic acid C16H22O11 ZVXWFPTVHBWJOU-YYFGDFGFSA-N OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1 (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 390.12 12315350 BXGC0028818 n.a C32H52O13S CYWPBNBKYYGNFF-ORSQRULCSA-N CC([C@@H](OS(=O)(=O)O)/C=C/[C@H]([C@H]1[C@@H](O)[C@@H]([C@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@H](C2=C[C@H](CC[C@]12C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C InChI=1S/C32H52O13S/c1-15(2)21(45-46(40,41)42)7-6-16(3)23-25(36)26(37)28-31(23,5)11-9-22-30(4)10-8-17(12-18(30)19(33)13-32(22,28)39)44-29-27(38)24(35)20(34)14-43-29/h6-7,12,15-17,19-29,33-39H,8-11,13-14H2,1-5H3,(H,40,41,42)/b7-6+/t16-,17+,19-,20-,21+,22-, 676.31 BXGC0028819 Baicalein-3-O-glucoside C21H20O11 SJXSFDSZZXJLFJ-CZTZGLBASA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-11-14(25)17(28)18(29)21(31-11)32-20-16(27)12-10(6-9(23)13(24)15(12)26)30-19(20)8-4-2-1-3-5-8/h1-6,11,14,17-18,21-26,28-29H,7H2/t11-,14-,17+,18-,21+/m1/s1 5,6,7-trihydroxy-2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 101876630 BXGC0028820 n.a C29H38O10 VSWMQODHRZHSIR-VGOUWXHISA-N CCC(=O)O[C@@H]1C[C@@]2(O)CC[C@@H]3[C@@H]([C@]2(C[C@@H]1OC(=O)C)C)[C@@H](O)C(=O)[C@]1([C@]3(O)CC[C@@H]1c1ccc(=O)oc1)C InChI=1S/C29H38O10/c1-5-21(31)39-20-13-28(35)10-8-18-23(26(28,3)12-19(20)38-15(2)30)24(33)25(34)27(4)17(9-11-29(18,27)36)16-6-7-22(32)37-14-16/h6-7,14,17-20,23-24,33,35-36H,5,8-13H2,1-4H3/t17-,18-,19+,20-,23-,24-,26-,27+,28+,29+/m1/s1 546.25 BXGC0028821 n.a C17H19NO4 YGPRSGKVLATIHT-QYHDQYMBSA-N CO[C@H]1C=C[C@]23[C@@H](C1)N(C[C@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17-/m0/s1 301.13 BXGC0028822 Lansine C14H11NO3 INFFNJXOAJWVCS-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(C=O)c(cc1[nH]2)O InChI=1S/C14H11NO3/c1-18-9-2-3-12-11(5-9)10-4-8(7-16)14(17)6-13(10)15-12/h2-7,15,17H,1H3 2-hydroxy-6-methoxy-9H-carbazole-3-carbaldehyde 241.07 5278451 BXGC0028823 (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-Hydroxy-1-(4-Hydroxy-3,5-Dimethoxyphenyl)-3-(Hydroxymethyl)-6,8-Dimethoxy-1,2,3,4-Tetrahydronaphthalen-2-Yl]Methoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol C28H38O13 PQQRNPDHSJDAGV-HQSXISOASA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,25-,26+,28+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 582.23 10483388 94838 CHEMBL464198 BXGC0028824 6-exo-hydroxycineole C10H18O2 YVCUGZBVCHODNB-QXFUBDJGSA-N O[C@@H]1C[C@@H]2CC[C@@]1(C)OC2(C)C InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 (1S,4R,5R)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-ol 170.13 6857470 BXGC0028825 4-O-Methylepisappanol C17H18O6 HHDPKXQKOWHDNA-IAGOWNOFSA-N CO[C@@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(c(c1)O)O)O InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17-/m1/s1 (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol 318.11 13888974 BXGC0028826 1.beta.-polygamain C20H16O6 SCTKDFCQZSBHEE-NXXSPTCGSA-N O=C1OC[C@H]2[C@H]1[C@@H](c1ccc3c(c1)OCO3)c1c(C2)cc2c(c1)OCO2 InChI=1S/C20H16O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-2,4-6,12,18-19H,3,7-9H2/t12-,18-,19-/m0/s1 352.09 386603 CHEMBL1976899 BXGC0028827 n.a C20H33NO7 COXZBOZLTKZNDP-UXYNSRGZSA-N O=C(CC(O)(C)C)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O InChI=1S/C20H33NO7/c1-12(2)20(26,13(3)22)18(24)27-11-14-6-8-21-9-7-15(17(14)21)28-16(23)10-19(4,5)25/h6,12-13,15,17,22,25-26H,7-11H2,1-5H3/t13-,15-,17+,20-/m0/s1 399.23 BXGC0028828 trans-ABA alcohol C15H22O3 GRJFTUSJGMRSSJ-SQGBXOFWSA-N OC/C=C(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)\C InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1 (4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one 250.16 44584347 CHEMBL458255 BXGC0028829 garcihombronane B C31H50O5 CIVHEWNEBOOQEN-DIBHTQSVSA-N COC(=O)/C(=C/[C@@H](C[C@H]([C@]1(C)CC=C2[C@@]1(C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)O)C)O)/C InChI=1S/C31H50O5/c1-19(26(34)36-8)17-21(32)18-20(2)28(5)13-11-22-23-9-10-24-27(3,4)25(33)12-14-30(24,7)31(23,35)16-15-29(22,28)6/h11,17,20-21,23-25,32-33,35H,9-10,12-16,18H2,1-8H3/b19-17+/t20-,21+,23+,24+,25-,28+,29-,30+,31-/m1/s1 methyl (E,4R,6R)-6-[(3R,5S,8S,9R,10S,13S,17S)-3,9-dihydroxy-4,4,10,13,17-pentamethyl-1,2,3,5,6,7,8,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoate 502.37 44559190 CHEMBL512141 BXGC0028830 Muricellasteroid B C38H58O11 PKKIHAJRAOQRNK-UIYLOFINSA-N C[C@H](CO[C@@H]1OC[C@H]([C@H]([C@@H]1OC(=O)C)O)OC(=O)C)CC[C@H]([C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)(O)C)OC(=O)C InChI=1S/C38H58O11/c1-21(19-45-35-34(49-24(4)41)33(43)30(20-46-35)47-22(2)39)8-13-32(48-23(3)40)38(7,44)31-12-11-28-27-10-9-25-18-26(42)14-16-36(25,5)29(27)15-17-37(28,31)6/h18,21,27-35,43-44H,8-17,19-20H2,1-7H3/t21-,27-,28-,29-,30+,31-,32+,33+,34-,35+,36 [(3R,4R,5S,6R)-5-acetyloxy-6-[(2S,5R,6R)-5-acetyloxy-6-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methylheptoxy]-4-hydroxyoxan-3-yl] acetate 690.4 53483750 BXGC0028831 A809400 C27H30O16 ZMDOPLQSOGZPJN-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1cccc(c1O)O InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-14-18(33)21(36)23(38)27(42-14)43-25-19(34)15-12(30)5-9(28)6-13(15)41-24(25)10-3-2-4-11(29)17(10)32/h2-6,8,14,16,18,20-23,26-33,35-38H,7H2,1H3 2-(2,3-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 53399169 BXGC0028832 Ikarisoside A C26H28O10 RPLMLWBOUPDPQF-YXGZRXAKSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O)C InChI=1S/C26H28O10/c1-11(2)4-9-15-16(28)10-17(29)18-20(31)25(36-26-22(33)21(32)19(30)12(3)34-26)23(35-24(15)18)13-5-7-14(27)8-6-13/h4-8,10,12,19,21-22,26-30,32-33H,9H2,1-3H3/t12?,19-,21?,22-,26-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 500.17 44258782 BXGC0028833 Astragaloside V C47H78O19 MZILQGNQYYOFEZ-CYMQOIIDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O19/c1-41(2)26(63-40-35(28(53)22(52)18-60-40)64-38-33(58)31(56)29(54)23(16-48)61-38)9-11-47-19-46(47)13-12-43(5)37(21(51)15-44(43,6)25(46)14-20(50)36(41)47)45(7)10-8-27(65-45)42(3,4)66-39-34(59)32(57)30(55)24(17-49)62-39/h20-40,48-59H,8-19H 946.51 71448939 BXGC0028834 n.a C22H32O6 RMMOXMPERYSBTK-ZNOXZNBMSA-N CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2([C@H]2[C@@]31[C@H](O)[C@H](C(=C)C3=O)[C@H]([C@@H]2O)O)C InChI=1S/C22H32O6/c1-10-14-15(24)16(25)17-21(5)8-6-7-20(3,4)12(21)9-13(28-11(2)23)22(17,18(10)26)19(14)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,17+,19-,21-,22-/m1/s1 392.22 25208914 CHEMBL3233979 BXGC0028835 3,4-dimethoxyphenanthrene-2,5-diol C16H14O4 CXPHYDHTAOQSNC-UHFFFAOYSA-N COc1c(OC)c(O)cc2c1c1c(O)cccc1cc2 InChI=1S/C16H14O4/c1-19-15-12(18)8-10-7-6-9-4-3-5-11(17)13(9)14(10)16(15)20-2/h3-8,17-18H,1-2H3 3,4-dimethoxyphenanthrene-2,5-diol 270.09 640646 CHEMBL414129 BXGC0028836 n.a C30H52O4 SHCBCKBYTHZQGZ-CYERZZMISA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27+,28+,29+,30-/m0/s1 (3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 476.39 50269425 BXGC0028837 Terpecurcumin W C31H34O7 ZFYMKPNQPGHLAR-GJMRBZRTSA-N COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1OC1C=C(C)CCC21OC2(C)C InChI=1S/C31H34O7/c1-20-14-15-31(30(2,3)38-31)29(16-20)37-26-13-9-22(18-28(26)36-5)7-11-24(33)19-23(32)10-6-21-8-12-25(34)27(17-21)35-4/h6-13,16-19,29,33-34H,14-15H2,1-5H3/b10-6+,11-7+,24-19- (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-[(2,2,6-trimethyl-1-oxaspiro[2.5]oct-5-en-4-yl)oxy]phenyl]hepta-1,4,6-trien-3-one 518.23 102230698 BXGC0028838 Licofuranocoumarin C21H20O7 GAUFLNQQCSXBPK-SFHVURJKSA-N COc1c2C[C@H](Oc2cc2c1cc(c(=O)o2)c1ccc(cc1O)O)C(O)(C)C InChI=1S/C21H20O7/c1-21(2,25)18-8-14-16(27-18)9-17-13(19(14)26-3)7-12(20(24)28-17)11-5-4-10(22)6-15(11)23/h4-7,9,18,22-23,25H,8H2,1-3H3/t18-/m0/s1 (2S)-6-(2,4-dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one 384.12 637112 BXGC0028839 Paraherquamide H C28H33N3O5 SQFAENHNCOYHRZ-QPSLRDMESA-N O=C1C[C@@H]([C@]23N1C[C@@]1(C[C@]4(C([C@@H]1C2)(C)C)C(=Nc1c4ccc2c1OC=CC(O2)(C)C)O)N(C3=O)C)C InChI=1S/C28H33N3O5/c1-15-11-19(32)31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)16-7-8-17-21(20(16)29-22(27)33)35-10-9-24(2,3)36-17/h7-10,15,18H,11-14H2,1-6H3,(H,29,33)/t15-,18-,26+,27+,28+/m0/s1 491.24 102183346 BXGC0028840 Kaempferol-3-O-(2'',6''-Di-E-P-Coumaroyl)-Beta-Glucopyranoside C39H32O15 YXXQUJGFZPLXJV-AIBWQOBZSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2/b15-5+,16-6+/t29-,33-,35+,38-,3 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 740.17 10439991 50129556 CHEMBL3628129 BXGC0028841 beta-Dictyopterol C15H24O CORHHSPHLRPKPM-LXTVHRRPSA-N C=C1CC[C@H]([C@]2([C@H]1C[C@@H](CC2)C(=C)C)C)O InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13+,14-,15-/m1/s1 (1R,4aS,6R,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol 220.18 10059334 BXGC0028842 Ovalifolin C22H18O4 VZSKLDHXYLNZMO-UHFFFAOYSA-N CC(=CCOc1cc2c(=O)cc(oc2c2c1occ2)c1ccccc1)C InChI=1S/C22H18O4/c1-14(2)8-10-24-20-12-17-18(23)13-19(15-6-4-3-5-7-15)26-21(17)16-9-11-25-22(16)20/h3-9,11-13H,10H2,1-2H3 6-(3-methylbut-2-enoxy)-2-phenylfuro[2,3-h]chromen-4-one 346.12 15160715 BXGC0028843 n.a C46H74O17 IOUDVHAWESHSCT-POSCVKOBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C46H74O17/c1-40(2)13-14-45-21-59-46(27(45)15-40)12-8-26-41(3)10-9-29(42(4,20-48)25(41)7-11-43(26,5)44(46,6)16-28(45)51)61-38-35(31(53)23(50)19-58-38)63-39-36(33(55)32(54)24(17-47)60-39)62-37-34(56)30(52)22(49)18-57-37/h22-27,29-39,47-50,52-56H,7- 898.49 BXGC0028844 3beta-Hydroxy-2alpha-methoxyurs-12-en-28-oic acid C31H50O4 WIWWMHZKGABCLO-OKUTUCSLSA-N CO[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C InChI=1S/C31H50O4/c1-18-11-14-31(26(33)34)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(35-8)25(32)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32H,10-17H2,1-8H3,(H,33,34)/t18-,19+,21-,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-hydroxy-11-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 486.37 101615129 BXGC0028845 n.a C28H45NO5 WBFUKUDNJLPCFA-LLFLQVHQSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC[C@]34[C@@]52CC[C@@H]4[C@@](O5)(OC3)C)C)O[C@H]([C@@H]1N)C InChI=1S/C28H45NO5/c1-16-24(29)21(30-4)14-23(32-16)33-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-31-26(3)22(27)9-12-28(20,27)34-26/h16-24H,5-15,29H2,1-4H3/t16-,17?,18-,19?,20?,21+,22+,23-,24-,25-,26+,27-,28-/m0/s1 475.33 BXGC0028846 Gypenoside LIX C40H68O13 OYAIGUDDJQAZSC-AHSKFEOESA-N OC/C(=C/CCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1CCC(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)/C InChI=1S/C40H68O13/c1-20(17-41)8-7-13-40(6,53-36-34(49)32(47)31(46)27(52-36)19-51-35-33(48)30(45)26(43)18-50-35)23-12-15-39(5)29(23)25(42)16-24-21-9-10-28(44)37(2,3)22(21)11-14-38(24,39)4/h8,21-36,41-49H,7,9-19H2,1-6H3/b20-8+/t21?,22?,23?,24?,25?,26-,27-, (2S,3R,4S,5S,6R)-2-[(E)-2-(3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-7-hydroxy-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 756.47 11968535 BXGC0028847 2,6-Dimethoxy-4-[(1R,2S)-1-hydroxy-2-(2,6-dimethoxy-4-allylphenoxy)propyl]phenol C22H28O7 JJVOBQHHQSQIMW-RBZFPXEDSA-N COc1cc(CC=C)cc(c1O[C@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)C)OC InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3/t13-,20-/m0/s1 4-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2,6-dimethoxyphenol 404.18 21770235 BXGC0028848 DIOSGENIN,DEHYDRO C27H40O2 YEQBGJNMHDZXRG-ASBKZRTJSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CCC=C3)C InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 396.3 337494 BXGC0028849 n.a C15H22O OJEFBZMKKJTKKK-UELRPHRMSA-N CC(=CC(=O)/C=C(/[C@@H]1CCC(=CC1)C)\C)C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10+/t14-/m0/s1 (5E)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one 218.17 BXGC0028850 (+)-Longicamphenylone C14H22O SXPTWBDKLVMRLI-UHFFFAOYSA-N O=C1C2CCC3C1(C)CCCC(C23)(C)C InChI=1S/C14H22O/c1-13(2)7-4-8-14(3)10-6-5-9(11(10)13)12(14)15/h9-11H,4-8H2,1-3H3 206.17 289152 BXGC0028851 Clavorubin C16H10O8 REDGYIBZSZFWKD-UHFFFAOYSA-N OC(=O)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1O)O InChI=1S/C16H10O8/c1-4-2-5-9(14(21)8(4)16(23)24)15(22)10-6(17)3-7(18)13(20)11(10)12(5)19/h2-3,17-18,20-21H,1H3,(H,23,24) 1,5,6,8-tetrahydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid 330.04 5315956 BXGC0028852 n.a C22H28N2O3 FMZMLKGLGADCPQ-FXZLKIDQSA-N CN1CC[C@]23C(=O)C[C@H]4[C@@H](C1)[C@@H](C)OC[C@H]4[C@@H]3N(c1c2cccc1)C(=O)C InChI=1S/C22H28N2O3/c1-13-16-11-23(3)9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)17(12-27-13)15(16)10-20(22)26/h4-7,13,15-17,21H,8-12H2,1-3H3/t13-,15+,16+,17-,21+,22-/m1/s1 368.21 BXGC0028853 quinazolin-2-ol C8H6N2O AVRPFRMDMNDIDH-UHFFFAOYSA-N Oc1ncc2c(n1)cccc2 InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11) 1H-quinazolin-2-one 146.05 344381 BXGC0028854 afzelin C21H20O10 SOSLMHZOJATCCP-MKMJNHTISA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21+/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 15558501 BXGC0028855 Ergothioneine C9H15N3O2S SSISHJJTAXXQAX-ZETCQYMHSA-N OC(=O)[C@@H]([N+](C)(C)C)Cc1cnc([nH]1)[S-] InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazole-2-thiolate 229.09 5351619 BXGC0028856 n.a C35H40O12 ZOLLKHLBPKLQTN-HXKXUWKBSA-N CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23[C@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H]([C@H]3OC(=O)C)C(O2)(C)C)OC(=O)C InChI=1S/C35H40O12/c1-19(36)42-24-18-33(6,41)35-28(44-21(3)38)25(32(4,5)47-35)26(43-20(2)37)29(46-31(40)23-16-12-9-13-17-23)34(35,7)27(24)45-30(39)22-14-10-8-11-15-22/h8-17,24-29,41H,18H2,1-7H3/t24-,25-,26+,27+,28-,29+,33+,34+,35+/m1/s1 652.25 BXGC0028857 progoitrin C11H19NO10S2 MYHSVHWQEVDFQT-QSKOKFRPSA-N C=C[C@H](C/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate 389.05 9576649 BXGC0028858 n.a C27H33NO13 UVMYLENKGIUJAG-XSUAZMNCSA-N C=C[C@H]1[C@@H](OC=C(C1=CCc1c[n+](CCCC(=O)O)cc(c1)C(=O)[O-])C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H33NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,7,9-11,13,16,19,21-23,26-27,29,32-34H,1,4-6,8,12H2,2H3,(H-,30,31,35,36)/t16-,19-,21-,22+,23-,26+,27+/m1/s1 579.2 BXGC0028859 (+)-3-O-(3-O-beta-D-Galactopyranosyl-beta-D-galactopyranosyl)-D-galactose C18H32O16 UAMQRLTXHIUDST-OQTRKXEQSA-N O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)16(11(27)8(4-22)32-18)34-17-13(29)12(28)10(26)7(3-21)31-17/h2,5-19,21-30H,1,3-4H2/t5-,6+,7-,8-,9+,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1 (2R,3S,4S,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexanal 504.17 101316459 BXGC0028860 allithiamine C15H22N4O2S2 WNCAVNGLACHSRZ-KAMYIIQDSA-N C/C(=C(/SSCC=C)\CCO)/N(C=O)Cc1cnc([nH]c1=N)C InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11- N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide 354.12 3037212 BXGC0028861 Inophyllum C C25H22O5 YRHQANFINIANSK-ZIAGYGMSSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@@H]1C)oc(=O)cc3c1ccccc1)(C)C InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14-/m1/s1 402.15 455252 CHEMBL334946 BXGC0028862 isodomoic acid A C15H21NO6 DDAJBUQQWFXHDM-UUYKTWPLSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C/C=C(/C(=O)O)\C)/C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13-/m0/s1 (2S,3S,4S)-4-[(2Z,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 311.14 6442601 BXGC0028863 Atolaphyllidine C18H15NO4 QMIBOFBCPAGGAC-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c([nH]2)c(O)ccc1 InChI=1S/C18H15NO4/c1-18(2)7-6-9-13(23-18)8-12(21)14-16(9)19-15-10(17(14)22)4-3-5-11(15)20/h3-8,20-21H,1-2H3,(H,19,22) 6,11-dihydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one 309.1 5479542 50021613 CHEMBL452220 BXGC0028864 6-methyloctanoate C9H18O2 GPOPHQSTNHUENT-UHFFFAOYSA-M CCC(CCCCC(=O)[O-])C InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1 6-methyloctanoate 157.12 53437058 BXGC0028865 (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one C13H18O5 RLGZZHKMYXHQLV-LCHGKGQCSA-N C[C@@H](CC1=CC2=C(CO1)C(=O)[C@]([C@H](C2)O)(C)O)O InChI=1S/C13H18O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4,7,11,14-15,17H,3,5-6H2,1-2H3/t7-,11-,13+/m0/s1 (6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one 254.12 6483307 BXGC0028866 n.a C15H26O OOIXTEVTMBULHQ-QLFBSQMISA-N CC(=CCC[C@]1(C)C[C@]2(C)CC[C@H]1OC2)C InChI=1S/C15H26O/c1-12(2)6-5-8-15(4)10-14(3)9-7-13(15)16-11-14/h6,13H,5,7-11H2,1-4H3/t13-,14+,15-/m1/s1 222.2 BXGC0028867 Ailanthamide C19H21NO3 FELKBIBTBNGNOU-KPKJPENVSA-N COc1ccc(cc1)CCN(C(=O)/C=C/c1ccc(cc1)O)C InChI=1S/C19H21NO3/c1-20(14-13-16-5-10-18(23-2)11-6-16)19(22)12-7-15-3-8-17(21)9-4-15/h3-12,21H,13-14H2,1-2H3/b12-7+ (E)-3-(4-hydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide 311.15 25195168 CHEMBL556469 BXGC0028868 Linustatin C16H27NO11 FERSMFQBWVBKQK-UHFFFAOYSA-N OCC1OC(OCC2OC(OC(C#N)(C)C)C(C(C2O)O)O)C(C(C1O)O)O InChI=1S/C16H27NO11/c1-16(2,5-17)28-15-13(24)11(22)9(20)7(27-15)4-25-14-12(23)10(21)8(19)6(3-18)26-14/h6-15,18-24H,3-4H2,1-2H3 2-methyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanenitrile 409.16 4479451 BXGC0028869 (+)-3,3',5',5,7-Pentahydroflavanone C15H12O7 SRHDEHLQIMAWNV-LSDHHAIUSA-N Oc1cc(O)cc(c1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C15H12O7/c16-7-1-6(2-8(17)3-7)15-14(21)13(20)12-10(19)4-9(18)5-11(12)22-15/h1-5,14-19,21H/t14-,15+/m0/s1 (2R,3R)-2-(3,5-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 5320468 CHEMBL3634574 BXGC0028870 2-Ethylhexanal C8H16O LGYNIFWIKSEESD-UHFFFAOYSA-N CCCCC(C=O)CC InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 2-ethylhexanal 128.12 31241 CHEMBL1558074 BXGC0028871 phyllocladanol C20H34O FZSRMADKTOBCNT-LZHQGQFHSA-N C[C@@]1(O)C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20+/m1/s1 290.26 101306763 BXGC0028872 sibiricose A5 C22H30O14 ZPEADZHVGOCGKH-YQTDNFGYSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1 [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 518.16 6326020 BXGC0028873 Trillenogenin C26H36O8 BIKUIZPELKRTDU-RUFILWAYSA-N OC[C@H]1[C@@H]2C3=C(C(=O)[C@@H]2O[C@]21OC[C@@H](C(C2O)O)C)[C@H]1[C@H](CC3)[C@@]2(C)[C@H](O)C[C@@H](CC2=CC1)O InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17-,18+,20-,21?,23+,24?,25-,26-/m0/s1 476.24 52931447 BXGC0028874 khusinol C15H24O WFHKESPONQXPGD-KBUPBQIOSA-N CC1=C[C@H]2[C@H]([C@@H](C1)O)C(=C)CC[C@@H]2C(C)C InChI=1S/C15H24O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7,9,12-16H,4-6,8H2,1-3H3/t12-,13-,14-,15-/m1/s1 (1R,4aS,5R,8aS)-3-methyl-8-methylidene-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-ol 220.18 13874489 BXGC0028875 n.a C20H34O4 JEJKMYCLMRJPPT-HCKUEKJXSA-N C/C(=C/COC(=O)CC(C)C)/CC/C=C(/COC(=O)CC(C)C)\C InChI=1S/C20H34O4/c1-15(2)12-19(21)23-11-10-17(5)8-7-9-18(6)14-24-20(22)13-16(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3/b17-10-,18-9+ 338.25 BXGC0028876 n.a C26H26O12 PKJBSZTYNDRXEQ-LUHVKKMXSA-N COC(=O)[C@@]1(O)C[C@@H](OC(=O)C=Cc2ccc(c(c2)O)O)[C@@H]([C@@H](C1)O)OC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/t20-,21-,24-,26+/m1/s1 530.14 BXGC0028877 n.a C19H30O3 REVXZRCVOUBLKK-LJGAJAKRSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2)O)C)C InChI=1S/C19H30O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,17-,18-,19+/m1/s1 (3S,5R,8S,9S,10S,13R,14S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one 306.22 99573267 BXGC0028878 n.a C21H30O2 RJKFOVLPORLFTN-VELUJEBJSA-N O=C1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@@H]2C(=O)C)C)C InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18?,19?,20-,21+/m0/s1 (8S,10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 314.22 16401562 BXGC0028879 Paniculatonoid B C63H72O33 KFFACXIEJNBDHX-LHUUNZBVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2[C@@H](COC(=O)/C=C/c3ccc(cc3)O)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](COC(=O)/C=C/c3ccc(cc3)O)O[C@H]([C@@H]([C@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc InChI=1S/C63H72O33/c1-24-41(71)44(74)49(79)59(86-24)88-32-19-33(68)40-34(20-32)89-55(28-9-15-31(67)16-10-28)58(43(40)73)96-63-53(83)48(78)57(37(92-63)23-85-39(70)18-8-27-5-13-30(66)14-6-27)95-62-52(82)47(77)56(36(91-62)22-84-38(69)17-7-26-3-11-29(65)12-4- [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-d 1356.4 11968823 BXGC0028880 n.a C31H36O15 VHXFEDDJLWZWIC-ILAUHLGSSA-N COc1cc(ccc1O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO)C(=O)OC[C@H]1O[C@@H](Oc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H36O15/c1-40-21-10-15(4-7-18(21)33)26(35)24(13-32)45-20-9-5-16(11-23(20)42-3)30(39)43-14-25-27(36)28(37)29(38)31(46-25)44-17-6-8-19(34)22(12-17)41-2/h4-12,24-29,31-38H,13-14H2,1-3H3/t24-,25-,26+,27-,28+,29-,31-/m1/s1 648.21 BXGC0028881 Guangsangon G C35H28O10 YLHYTPGAAHLCBQ-BIWUZHOCSA-N Oc1ccc(c(c1)O)[C@H]1CC(=C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1cc(ccc1O)c1oc2cc(O)ccc2c(=O)c1O)C InChI=1S/C35H28O10/c1-16-10-25(21-6-3-18(36)13-28(21)40)31(32(42)22-7-4-19(37)14-29(22)41)26(11-16)24-12-17(2-9-27(24)39)35-34(44)33(43)23-8-5-20(38)15-30(23)45-35/h2-9,11-15,25-26,31,36-41,44H,10H2,1H3/t25-,26+,31-/m1/s1 2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3,7-dihydroxychromen-4-one 608.17 12137389 BXGC0028882 (4S)-4beta-[2-[3-Methoxy-4-(beta-D-glucopyranosyloxy)benzoyloxy]ethyl]-5beta-vinyl-6alpha-(beta-D-glucopyranosyloxy)-5,6-dihydro-4H-pyran-3-carboxylic acid C30H40O18 VHFHOBRIZGOORR-GSIFQPCXSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)CCOC(=O)c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H40O18/c1-3-13-14(15(26(39)40)11-44-28(13)48-30-25(38)23(36)21(34)19(10-32)47-30)6-7-43-27(41)12-4-5-16(17(8-12)42-2)45-29-24(37)22(35)20(33)18(9-31)46-29/h3-5,8,11,13-14,18-25,28-38H,1,6-7,9-10H2,2H3,(H,39,40)/t13-,14+,18-,19-,20-,21-,22+,23+ (2S,3R,4S)-3-ethenyl-4-[2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid 688.22 11039732 BXGC0028883 n.a C28H32O6 TXVDCJDARNKNDE-PYQJDXARSA-N CC(=CC[C@@]12OC([C@@H]3[C@@]42Oc2c(C(=O)C4=C[C@H](C1=O)C3)c(O)cc1c2C(C)(C)[C@H](O1)C)(C)C)C InChI=1S/C28H32O6/c1-13(2)8-9-27-24(31)15-10-16-22(30)20-17(29)12-18-21(25(4,5)14(3)32-18)23(20)33-28(16,27)19(11-15)26(6,7)34-27/h8,10,12,14-15,19,29H,9,11H2,1-7H3/t14-,15+,19-,27-,28+/m1/s1 464.22 BXGC0028884 Isognaphaliin C17H14O6 FIERIMLAOJMXIK-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2O)OC)c1ccccc1 InChI=1S/C17H14O6/c1-21-11-8-10(18)12-14(20)17(22-2)15(23-16(12)13(11)19)9-6-4-3-5-7-9/h3-8,18-19H,1-2H3 5,8-dihydroxy-3,7-dimethoxy-2-phenylchromen-4-one 314.08 44259913 BXGC0028885 Secobarbital C12H18N2O3 KQPKPCNLIDLUMF-UHFFFAOYSA-N CCCC(C1(CC=C)C(=NC(=O)N=C1O)O)C InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17) 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione 238.13 5193 DB00418 CHEMBL447 BXGC0028886 ISORUTARIN C20H24O10 QZUDEXAHKXCIDG-RINUOYIASA-N OC[C@H]1O[C@@H](OC(C2Cc3c(O2)c(O)c2c(c3)ccc(=O)o2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-20(2,30-19-15(25)14(24)13(23)10(7-21)27-19)11-6-9-5-8-3-4-12(22)29-17(8)16(26)18(9)28-11/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11?,13-,14+,15-,19+/m1/s1 9-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one 424.14 102597253 BXGC0028887 beta-Maaliene C15H24 UPGLJTCDRBIZKP-KYOSRNDESA-N CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m1/s1 (1aR,3aS,7bS)-1,1,3a,7-tetramethyl-2,3,4,5,6,7b-hexahydro-1aH-cyclopropa[a]naphthalene 204.19 101596917 BXGC0028888 Isoorientin 6''-glucoside C27H30O16 WJLJMQTUQORVBM-KETMJRJWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)c2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-6-15-19(33)23(37)25(39)27(43-15)40-7-16-20(34)22(36)24(38)26(42-16)18-12(32)5-14-17(21(18)35)11(31)4-13(41-14)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one 610.15 180730 CHEMBL498858 BXGC0028889 3-methyldodec-1-yn-3-ol C13H24O INASARODRJUTTN-UHFFFAOYSA-N CCCCCCCCCC(C#C)(O)C InChI=1S/C13H24O/c1-4-6-7-8-9-10-11-12-13(3,14)5-2/h2,14H,4,6-12H2,1,3H3 3-methyldodec-1-yn-3-ol 196.18 21908640 BXGC0028890 Rubschisantherin C25H30O8 GRHNKVUUWRVFMM-OYMPBJRDSA-N COc1cc2[C@H](OC(=O)C)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21+/m0/s1 458.19 73353444 CHEMBL2386335 BXGC0028891 Ethyl 4-methylvalerate C8H16O2 OFQRUTMGVBMTFQ-UHFFFAOYSA-N CCOC(=O)CCC(C)C InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3 ethyl 4-methylpentanoate 144.12 117477 BXGC0028892 widdrol C15H26O BXGVVQADPFXGHD-LSDHHAIUSA-N C[C@@]1(O)CC=C2[C@@](CC1)(C)CCCC2(C)C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1 (7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol 222.2 94334 CHEMBL2253133 BXGC0028893 Lespeflorin I1 C20H16O6 QQFZXERRGYMNKV-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1cc(c(c2)O)O)C InChI=1S/C20H16O6/c1-9(2)3-4-10-5-12-17(7-13(10)21)26-20(24)18-11-6-14(22)15(23)8-16(11)25-19(12)18/h3,5-8,21-23H,4H2,1-2H3 3,8,9-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one 352.09 25243000 CHEMBL557283 BXGC0028894 methylgymnaconitine C35H49NO8 WLRWZOWXGYYWOQ-PKNBQFBNSA-N COCC12CCC(C34C2CC(C3N(C1)CC)C1(C2C4CC(C2OC(=O)/C=C/c2ccc(c(c2)OC)OC)C(C1)OC)O)OC InChI=1S/C35H49NO8/c1-7-36-18-33(19-39-2)13-12-28(43-6)35-22-15-21-26(42-5)17-34(38,23(32(35)36)16-27(33)35)30(22)31(21)44-29(37)11-9-20-8-10-24(40-3)25(14-20)41-4/h8-11,14,21-23,26-28,30-32,38H,7,12-13,15-19H2,1-6H3/b11-9+ 611.35 6442092 BXGC0028895 n.a C59H96O27 VUEGHZSQVJADCO-XFGSGEHTSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CCC(C[C@@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@H]3OC[C@@H]([C@H]([C@@H]3O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)O)O)O)(C)C)[C@H] InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-5 1236.61 BXGC0028896 Palustrine C17H31N3O2 YBZUGUWOQLUNKD-UHFFFAOYSA-N CCC(C1CC=CC2N1CCCNCCCCN=C(C2)O)O InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22) 17-(1-hydroxypropyl)-1,5,10-triazabicyclo[11.4.0]heptadec-14-en-11-one 309.24 4485538 BXGC0028897 Stigmasta-4,22-dien-3-one C29H46O MKGZDUKUQPPHFM-PHEXLZNCSA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21+,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 410.35 12611207 BXGC0028898 n.a C41H60O20 FNHVGYIBWNXULI-SWVLGZDKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3C[C@@H](C)O[C@@H]4[C@@]3(O)O[C@@H]3C[C@@]5(C=O)[C@H](C[C@H]3O4)CC[C@@H]3[C@@H]5CC[C@]4([C@]3(O)C[C@H]([C@@H]4C3=CC(=O)OC3)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H60O20/c1-16-7-26(60-36-34(51)32(49)30(47)25(58-36)14-55-35-33(50)31(48)29(46)24(12-42)57-35)41(53)37(56-16)59-22-9-18-3-4-20-19(39(18,15-43)11-23(22)61-41)5-6-38(2)28(17-8-27(45)54-13-17)21(44)10-40(20,38)52/h8,15-16,18-26,28-37,42,44,46-53H, 872.37 10463349 BXGC0028899 Ciryneol C C17H25ClO2 STCGGZQKYSWART-UHFFFAOYSA-N CCCC#CC#CC(C(C(CCCCCC=C)Cl)O)O InChI=1S/C17H25ClO2/c1-3-5-7-9-11-13-15(18)17(20)16(19)14-12-10-8-6-4-2/h3,15-17,19-20H,1,4-7,9,11,13H2,2H3 10-chloroheptadec-16-en-4,6-diyne-8,9-diol 296.15 15730331 BXGC0028900 n.a C38H66O5 IBQSCTMGSFRWCO-OWWNRXNESA-N OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C38H66O5/c1-42-37-34-35(28-30-36(37)40)29-31-38(41)43-33-27-25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-26-32-39/h28-31,34,39-40H,2-27,32-33H2,1H3/b31-29+ 602.49 BXGC0028901 Cholestanol C27H48O QYIXCDOBOSTCEI-NWKZBHTNSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 (3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 388.37 221122 QNJ CHEMBL2048325 BXGC0028902 aschantin C22H24O7 ONDWGDNAFRAXCN-VUEDXXQZSA-N COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1 5-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole 400.15 122643 BXGC0028903 7-O-Methylmangiferin C20H20O11 INBSFHNHCNZEOY-PQSJUMPYSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)OC)O InChI=1S/C20H20O11/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)13(17(26)14(11)15(6)24)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m1/s1 1,3,6-trihydroxy-7-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one 436.1 101916326 BXGC0028904 cassaine C24H39NO4.H2O4S IVYNQROYSGOIQF-FSBQAMRBSA-N OS(=O)(=O)O.CN(CCOC(=O)/C=C/1\CC[C@H]2[C@H]([C@H]1C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C24H39NO4.H2O4S/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4;1-5(2,3)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3;(H2,1,2,3,4)/b16-13+;/t15-,17-,19-,20-,22-,24+;/m0./s1 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate;sulfuric acid 405.29 54603654 CHEMBL1988792 BXGC0028905 7-Chloroquinoline-2,4-dicarboxylic acid C13H10 AJWRNFIZKHPOHC-STRRHFTISA-N CC#CC#CC#C/C=C\C=C\C=C InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9- (3E,5Z)-trideca-1,3,5-trien-7,9,11-triyne 166.08 5352700 BXGC0028906 tazettine C18H21NO5 YLWAQARRNQVEHD-PBZHRCKQSA-N CO[C@@H]1C=C[C@@]23[C@H](C1)N(C)C[C@@]3(O)OCc1c2cc2OCOc2c1 InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1 331.14 5321780 CHEMBL457605 BXGC0028907 (23E)-Dammara-20,23-Dien-3Beta,25-Diol C30H50O2 HSBKLMIYIQJQRR-IHSJTJJSSA-N C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-13-18-29(7)22(21)11-12-24-28(6)17-15-25(31)27(4,5)23(28)14-19-30(24,29)8/h9,16,21-25,31-32H,1,10-15,17-19H2,2-8H3/b16-9+/t21-,22-,23+,24-,25+,28+,29-,30-/m1/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 442.38 44285137 CHEMBL39909 BXGC0028908 Taiwaniaquinol D C21H28O4 JILXWJZSXVLMCM-OAQYLSRUSA-N O=CC1=C2C(C)(C)CCC[C@@]2(c2c1c(O)c(C(C)C)c(c2O)OC)C InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-11,23-24H,7-9H2,1-6H3/t21-/m1/s1 (4aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluorene-9-carbaldehyde 344.2 12088767 CHEMBL1088042 BXGC0028909 Vitetrifolin A C20H32O3 RYCDLMHEPZTQFT-XVOOCUMKSA-N CC(C12C[C@@H]3CCC4[C@](C53C(C2O1)O5)(C)CC[C@@H](C4(C)C)O)C InChI=1S/C20H32O3/c1-11(2)19-10-12-6-7-13-17(3,4)14(21)8-9-18(13,5)20(12)16(23-20)15(19)22-19/h11-16,21H,6-10H2,1-5H3/t12-,13?,14-,15?,16?,18-,19?,20?/m0/s1 320.24 5315259 BXGC0028910 Isoarcapillin C18H16O8 HPDHWLHTEDKQKQ-UHFFFAOYSA-N COc1cc(O)c(cc1c1cc(=O)c2c(o1)cc(c(c2O)O)OC)OC InChI=1S/C18H16O8/c1-23-11-5-9(19)13(24-2)4-8(11)12-6-10(20)16-14(26-12)7-15(25-3)17(21)18(16)22/h4-7,19,21-22H,1-3H3 5,6-dihydroxy-2-(4-hydroxy-2,5-dimethoxyphenyl)-7-methoxychromen-4-one 360.08 5318508 BXGC0028911 Wikstroemin C28H32O15 WIGKZVISOMPZRU-WGFIQVRRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H](Oc3cc(OC)cc4c3c(=O)cc(o4)c3ccc(cc3)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-38-13-6-16-20(14(31)8-15(40-16)11-2-4-12(30)5-3-11)17(7-13)41-28-26(37)24(35)22(33)19(43-28)10-39-27-25(36)23(34)21(32)18(9-29)42-27/h2-8,18-19,21-30,32-37H,9-10H2,1H3/t18-,19-,21+,22+,23+,24+,25-,26-,27-,28+/m1/s1 2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 608.17 11972298 BXGC0028912 n.a C15H18O3 DBMLKNYVORYESN-TWGQIWQCSA-N COC(=O)/C=C\c1ccc(cc1)OCC=C(C)C InChI=1S/C15H18O3/c1-12(2)10-11-18-14-7-4-13(5-8-14)6-9-15(16)17-3/h4-10H,11H2,1-3H3/b9-6- 246.13 BXGC0028913 Pronuciferine C19H21NO3 WUYQEGNOQLRQAQ-AWEZNQCLSA-N COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@@H]3N(CC2)C InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m0/s1 311.15 793841 BXGC0028914 nectandrin A C21H26O5 YPQNDHHCUQGPFN-WVGOSAFVSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13+,20-,21+/m0/s1 4-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 358.18 13939326 CHEMBL444025 BXGC0028915 Treleaseside A C50H78O20 SIYVPJJUUSDPML-PIUWNFEOSA-N CC(=O)OC[C@]1(C)C[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@]2(C[C@@H]1O)C(=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C50H78O20/c1-21-30(53)32(55)36(59)41(65-21)69-39-35(58)34(57)38(40(61)62)68-43(39)67-29-13-14-47(7)26(45(29,4)5)12-15-49(9)27(47)11-10-24-25-18-46(6,20-64-23(3)51)28(52)19-50(25,17-16-48(24,49)8)44(63)70-42-37(60)33(56)31(54)22(2)66-42/h10,21-22, (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,11S,12aS,14aR,14bR)-11-(acetyloxymethyl)-10-hydroxy-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]o 998.51 101572210 BXGC0028916 Paeonoside C15H20O8 AVIUTYMRHHBXPB-UXXRCYHCSA-N OC[C@H]1O[C@@H](Oc2cc(OC)ccc2C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1 1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 328.12 442924 50310719 CHEMBL1079881 BXGC0028917 1,3,5-Trihydroxy-2-prenyl-9H-xanthene-9-one C18H16O5 XEHWUYVZHDBZHK-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1)C InChI=1S/C18H16O5/c1-9(2)6-7-10-13(20)8-14-15(16(10)21)17(22)11-4-3-5-12(19)18(11)23-14/h3-6,8,19-21H,7H2,1-2H3 1,3,5-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one 312.1 9995643 CHEMBL4203085 BXGC0028918 Mead acid methyl ester C21H36O2 AESHPAQQBZWZMS-WFDWJBHXSA-N CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3/b11-10+,14-13+,17-16+ methyl (5E,8E,11E)-icosa-5,8,11-trienoate 320.27 5365637 BXGC0028919 n.a C18H26O6 KDBDGPBVVUIYNX-UBEDBUPSSA-N CCc1oc([C@@H](C(=O)[C@H]([C@H]([C@H](C(=O)O)C)O)C)C)c(c(=O)c1C)C InChI=1S/C18H26O6/c1-7-13-8(2)14(19)10(4)17(24-13)11(5)15(20)9(3)16(21)12(6)18(22)23/h9,11-12,16,21H,7H2,1-6H3,(H,22,23)/t9-,11-,12-,16-/m1/s1 (2R,3R,4S,6S)-6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoic acid 338.17 10980666 BXGC0028920 Neobetanin C24H24N2O13 JGRJFJIJVQCUMW-HQSRNOONSA-N OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(c3cc2O)/C=C/c2cc(nc(c2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t14-,17+,18+,19-,20+,24+/m0/s1 4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]pyridine-2,6-dicarboxylic acid 548.13 102401026 BXGC0028921 n.a C15H20O3 PPFMQQOEBRCEBH-BXALCTJWSA-N C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2/C(=C\C(=C\CC1)\C)/O)C InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,7-8,11,13-14,16H,4,6H2,1-3H3/b9-5+,10-8+,12-7+/t11-,13+,14+/m0/s1 248.14 BXGC0028922 n.a C24H28O9 XBXKUYYCBXJGEN-OAHLLOKOSA-N COc1c(Cc2c3OC(C)(C)[C@@H](Cc3c(c(c2O)C(=O)C)O)O)c(O)c(c(c1C)O)C(=O)C InChI=1S/C24H28O9/c1-9-18(28)16(10(2)25)19(29)12(22(9)32-6)7-13-20(30)17(11(3)26)21(31)14-8-15(27)24(4,5)33-23(13)14/h15,27-31H,7-8H2,1-6H3/t15-/m1/s1 460.17 BXGC0028923 Isodomesticine C19H19NO4 OGJUMNZGTZWIBO-ZDUSSCGKSA-N COc1c(O)cc2c3c1c1cc4OCOc4cc1C[C@@H]3N(CC2)C InChI=1S/C19H19NO4/c1-20-4-3-10-6-14(21)19(22-2)18-12-8-16-15(23-9-24-16)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 325.13 15690954 BXGC0028924 Cannabichromene C21H30O2 UVOLYTDXHDXWJU-UHFFFAOYSA-N CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1)O InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol 314.22 30219 50318486 CHEMBL422704 BXGC0028925 Banyaside A C40H64N8O19S UQTGAESHECRZID-ICNKCJGYSA-N CCCCCC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@H]3N(C(=O)[C@H](N=C([C@H](COS(=O)(=O)O)OC)O)CC(C)C)[C@H]([C@H]4[C@@](C2)([C@H]3O)OC(=N4)O)C(=NCCC2=CCN(C2)C(=N)N)O)O[C@@H]([C@H]([C@@H]1OC(=N)O)O)CO InChI=1S/C40H64N8O19S/c1-5-6-7-8-26(50)65-30-29(66-38(43)56)28(51)24(17-49)64-36(30)63-21-14-23-32(52)40(15-21)31(46-39(57)67-40)27(34(54)44-11-9-20-10-12-47(16-20)37(41)42)48(23)35(55)22(13-19(2)3)45-33(53)25(61-4)18-62-68(58,59)60/h10,19,21-25,27-32,36, 992.4 102411750 BXGC0028926 n.a C41H68O13 LZRSXNSZMFQNOA-JMMMEHHASA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1CC[C@]23[C@@H](C1(C)C)[C@H](O)C[C@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C InChI=1S/C41H68O13/c1-19-26(45)28(47)29(48)33(51-19)53-30-27(46)22(44)17-50-34(30)52-24-10-12-41-18-40(41)14-13-37(6)32(39(8)11-9-25(54-39)36(4,5)49)21(43)16-38(37,7)23(40)15-20(42)31(41)35(24,2)3/h19-34,42-49H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24+,25-,26 768.47 BXGC0028927 n.a C22H34O2 FURHYCBPWRCHKE-RRASFTJPSA-N C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)C[C@H](OC(=O)C)CC2(C)C)/C InChI=1S/C22H34O2/c1-8-15(2)9-11-19-16(3)10-12-20-21(5,6)13-18(24-17(4)23)14-22(19,20)7/h8-9,18-20H,1,3,10-14H2,2,4-7H3/b15-9+/t18-,19+,20+,22-/m1/s1 330.26 BXGC0028928 cyclohexene C6H10 HGCIXCUEYOPUTN-UHFFFAOYSA-N C1CCC=CC1 InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2 cyclohexene 82.08 8079 CHEMBL16396 BXGC0028929 n.a C35H58O6 VWDLOXMZIGUBKM-CQJGLIEWSA-N CC[C@H](C(C)C)/C=C/[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,35+/m0/ 574.42 BXGC0028930 rosavin C20H28O10 RINHYCZCUGCZAJ-IPXOVKFZSA-N O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@@H]([C@H]1O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1 (2R,3R,4S,5S,6R)-2-[(E)-3-phenylprop-2-enoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 428.17 9823887 BXGC0028931 Vaticanol C C56H42O12 DTAYOOZOCCYGJM-UTFSVEQESA-N Oc1ccc(cc1)[C@@H]1[C@H]2[C@H](c3ccc(cc3)O)c3c([C@@H]1c1c2c2c(cc1O)O[C@H]([C@@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)c1c(cc3O)O[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)51(43)54-48(52)40(66)24-42-50(54)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-2 906.27 49866362 50362646 CHEMBL1224887 BXGC0028932 gentamicin A C18H36N4O10 LKKVGKXCMYHKSL-LLZRLKDCSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@H]([C@@H]2O)NC)O)N)[C@@H]([C@H]([C@@H]1O)O)N InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10+,11+,12+,13-,14-,15+,16-,17+,18-/m0/s1 (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4R,5R)-3,5-dihydroxy-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol 468.24 439602 BXGC0028933 n.a C33H42O19 DGMFTMYFKFVGRL-XMDANHEKSA-N Oc1ccc(cc1)C1Oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2C(=O)C1O[C@@H]1O[C@H](COC2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C33H42O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 742.23 BXGC0028934 Peperomin A C22H22O8 UYKJDDXZIMXQNB-SMDDNHRTSA-N COc1cc(cc2c1OCO2)C([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H22O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,11,14,19H,8-10H2,1-3H3/t11-,14+/m0/s1 (3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one 414.13 11486787 CHEMBL225191 BXGC0028935 n.a C24H26O10 KERKFCAENSLKLT-ZOCZFRKYSA-N COc1cc(cc(c1O)OC)[C@H]([C@@H]1COC(=O)[C@@H]1COC(=O)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C24H26O10/c1-12(25)31-10-16-15(9-32-24(16)27)21(13-5-17(28-2)22(26)18(6-13)29-3)14-7-19(30-4)23-20(8-14)33-11-34-23/h5-8,15-16,21,26H,9-11H2,1-4H3/t15-,16-,21+/m1/s1 474.15 BXGC0028936 n.a C55H92O23 ZCVPBYMQBJPBCT-QBRBYJSOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)COC(=O)C)O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@@H]( InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)38(62)31(74-49)23-72-47-43(67)36(60)28(59)21-71-47)26-12-17-54(8)35(26)27(58)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)39(63)30(75-50)22-70-25(3)57)77-48-44(68)40(64)37(61)2 1120.6 BXGC0028937 polysyphorin C23H30O7 FLBWVIKFCMUTDS-UGZSOSCUSA-N C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)C InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14,21,24H,1-7H3/b9-8+/t14-,21+/m1/s1 (1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol 418.2 6439400 CHEMBL1928007 BXGC0028938 Icariside D1 C19H28O10 GZSQKOFXMZDKPV-OTCFHACESA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H28O10/c20-9-19(25)10-28-18(16(19)24)27-8-12-13(21)14(22)15(23)17(29-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol 416.17 13893575 BXGC0028939 Alismorientol A C15H28O4 MAZFBCJNIUKTID-MNQBEEPXSA-N CC([C@]1(O)CC[C@]([C@H]2[C@@H]([C@@H]1O)[C@](C)(O)CC2)(C)O)C InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m1/s1 (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol 272.2 16742799 BXGC0028940 Aloin B C21H22O9 AFHJQYHRLPMKHU-WEZNYRQKSA-N OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1 (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 418.13 14989 50120492 CHEMBL3617994 BXGC0028941 cis-5-Tetradecene C14H28 SNIFAVVHRQZYGO-LUAWRHEFSA-N CCCCCCCC/C=C\CCCC InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h9,11H,3-8,10,12-14H2,1-2H3/b11-9- (Z)-tetradec-5-ene 196.22 5353012 BXGC0028942 2-butyl-5-propyl-resorcinol C13H20O2 AIEOKRDVEYLFHJ-UHFFFAOYSA-N CCCCc1c(O)cc(cc1O)CCC InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 2-butyl-5-propylbenzene-1,3-diol 208.15 11528577 CHEMBL500715 BXGC0028943 1-(3-Methoxyphenyl)Propan-2-Amine C10H15NO VEJWNIYARKAHFI-UHFFFAOYSA-N COc1cccc(c1)CC(N)C InChI=1S/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3 1-(3-methoxyphenyl)propan-2-amine 165.12 152234 50024211 CHEMBL16247 BXGC0028944 n.a C35H70O5 AZXRXSHFWUBVTK-AXLHTJFBSA-N C[C@H](CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O)C)O InChI=1S/C35H70O5/c1-30(36)27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-31(2)39-35-34(38)29-33(37)32(3)40-35/h30-38H,4-29H2,1-3H3/t30-,31-,32+,33-,34-,35-/m1/s1 570.52 BXGC0028945 (+)-germacrene D C15H24 GAIBLDCXCZKKJE-RGZOGPIRSA-N C/C/1=C\CCC(=C)/C=C/[C@H](CC1)C(C)C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1 (1E,6E,8R)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene 204.19 24771782 CHEMBL1836650 BXGC0028946 inulicin C17H24O5 QKUFZFLZBUSEHN-CIGJXOAISA-N CC(=O)OCCC[C@@H](C1=C(C)C[C@@H]2[C@H]([C@H]1O)C(=C)C(=O)O2)C InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16-/m0/s1 [(4S)-4-[(3aS,4R,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate 308.16 10063871 CHEMBL274543 BXGC0028947 n.a C23H24O7 ANEGWFDHDHYTBO-CYBMUJFWSA-N C=CC(c1c(O)c2C[C@@H](O)C(Oc2c2c1oc1c(O)c(O)ccc1c2=O)(C)C)(C)C InChI=1S/C23H24O7/c1-6-22(2,3)15-17(27)11-9-13(25)23(4,5)30-19(11)14-16(26)10-7-8-12(24)18(28)20(10)29-21(14)15/h6-8,13,24-25,27-28H,1,9H2,2-5H3/t13-/m1/s1 412.15 BXGC0028948 Liquiritin C21H22O9 DEMKZLAVQYISIA-KKPFLKIHSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17-,18-,19+,20-,21-/m0/s1 (2S)-7-hydroxy-2-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 418.13 1753612 BXGC0028949 agnuside C22H26O11 GLACGTLACKLUJX-XVQDYPIXSA-N OC[C@H]1OC(O[C@@H]2OC=CC3C2C(=C[C@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13?,14-,15-,16?,17-,18+,19-,21+,22?/m1/s1 [(1S,5S)-5-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate 466.15 92131257 BXGC0028950 2-Methoxy-4-[(1R,2S)-1,3-dihydroxy-2-[2-methoxy-4-(3-hydroxypropyl)phenoxy]propyl]phenol C20H26O7 DBIKJXXBCAHHMC-VQTJNVASSA-N OCCCc1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20+/m0/s1 (1R,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol 378.17 13893597 BXGC0028951 Monomethyl lithospermate C28H24O12 NFOCYHUCMXEHDG-XDJNLQQGSA-N COC(=O)C1[C@@H](Oc2c1c(/C=C/C(=O)OC(C(=O)O)Cc1ccc(c(c1)O)O)ccc2O)c1ccc(c(c1)O)O InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+/t21?,24?,25-/m0/s1 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid 552.13 5319877 BXGC0028952 Wistariasaponin C C47H76O17 IBZLICPLPYSFNZ-JCGKQQEISA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydro 912.51 21634074 BXGC0028953 n.a C29H44O7 DSUCAAVPQVDURP-GDWZJECPSA-N CC(CC[C@@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)C2=C[C@@H]([C@H](C[C@]12C)OC(=O)C)O)O)(O)C)O)C InChI=1S/C29H44O7/c1-16(2)7-8-25(33)28(6,34)24-10-12-29(35)19-13-21(31)20-14-22(32)23(36-17(3)30)15-26(20,4)18(19)9-11-27(24,29)5/h13-14,16,18,22-25,32-35H,7-12,15H2,1-6H3/t18-,22-,23-,24-,25-,26+,27+,28+,29+/m0/s1 504.31 BXGC0028954 CIHKAJDGNMDFOT-WAYWQWQTSA-N C13H16O4 CIHKAJDGNMDFOT-WAYWQWQTSA-N CC(=O)/C=C\C12OC1(C)C1OC1C(=O)C2(C)C InChI=1S/C13H16O4/c1-7(14)5-6-13-11(2,3)9(15)8-10(16-8)12(13,4)17-13/h5-6,8,10H,1-4H3/b6-5- 236.1 5371272 BXGC0028955 Maoecrystal C C20H26O5 AYICIQWCTWRIFH-QQSVSSDMSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)[C@]1(O)OC[C@@]23C(=O)C=CC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H26O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14-16,22-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,15-,16+,18-,19+,20-/m1/s1 346.18 14109075 CHEMBL2088266 BXGC0028956 n.a C21H32O4 PEHMNBMSMKSSAA-DXWVLXIHSA-N COC(=O)[C@]1(C)CCC[C@]2([C@@H]1C[C@@H](O)C1=C[C@@]([C@@H](C[C@H]21)O)(C)C=C)C InChI=1S/C21H32O4/c1-6-19(2)12-13-14(10-17(19)23)20(3)8-7-9-21(4,18(24)25-5)16(20)11-15(13)22/h6,12,14-17,22-23H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19+,20+,21+/m0/s1 348.23 BXGC0028957 Eudesobovatol B C33H44O4 AGBYBGPUAJZWDY-CLRSYFRZSA-N C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)O)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-28-21-24(11-8-2)20-27(34)30(28)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1 2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enyl-3-(4-prop-2-enylphenoxy)phenol 504.32 10346031 BXGC0028958 n.a C15H20O3 TYBMHGBQRJQXQU-KZKSEWEJSA-N OC/C(=C/1\C(=O)C[C@@H]([C@@H]2[C@H]1C=C(C)C(=O)C2)C)/C InChI=1S/C15H20O3/c1-8-5-14(18)15(10(3)7-16)12-4-9(2)13(17)6-11(8)12/h4,8,11-12,16H,5-7H2,1-3H3/b15-10-/t8-,11+,12+/m0/s1 248.14 BXGC0028959 n.a C21H21NO6 SOBPDDCRKOMPSD-ZDUSSCGKSA-N COc1c2OCOc2c2c3c1CCN([C@H]3Cc1c2cc(OC)c2c1OCO2)C InChI=1S/C21H21NO6/c1-22-5-4-10-15-13(22)6-12-11(7-14(23-2)19-18(12)25-8-26-19)16(15)20-21(17(10)24-3)28-9-27-20/h7,13H,4-6,8-9H2,1-3H3/t13-/m0/s1 383.14 BXGC0028960 n.a C15H23ClO9 YIAVDJDCASKRQD-YVQMGUGPSA-N OC[C@@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](O)[C@@H]([C@H]3O)Cl)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H23ClO9/c1-4-3-23-14(7-6(4)10(19)8(16)11(7)20)25-15-13(22)12(21)9(18)5(2-17)24-15/h3,5-15,17-22H,2H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-/m0/s1 382.1 BXGC0028961 Carabrone C16H22O3 UUCCDEBLQHHCHQ-XYTFPVCRSA-N CC(=O)CC[C@@H]1[C@@]2([C@@]1(C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C InChI=1S/C16H22O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h11-13H,2,5-8H2,1,3-4H3/t11-,12-,13+,15+,16-/m1/s1 (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one 262.16 53319263 50433451 CHEMBL1644102 BXGC0028962 Geranyl isovalerate C15H26O2 SOUKTGNMIRUIQN-NTEUORMPSA-N CC(CC(=O)OC/C=C(/CCC=C(C)C)\C)C InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9+ [(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate 238.19 5362830 BXGC0028963 capsidiol C15H24O2 BXXSHQYDJWZXPB-OKNSCYNVSA-N CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](C[C@H]2O)O InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1 (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol 236.18 161937 BXGC0028964 epsilon-Caesalpin C24H34O7 SUJKNDTZWVVCQL-HMZQDCCASA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@]([C@@H]1CC2)(C)O)O)(C)C InChI=1S/C24H34O7/c1-13(25)30-19-12-21(3,4)24(28)9-7-15-17(22(24,5)20(19)31-14(2)26)11-18-16(8-10-29-18)23(15,6)27/h8,10,15,17,19-20,27-28H,7,9,11-12H2,1-6H3/t15-,17+,19+,20+,22+,23+,24-/m1/s1 [(1R,2S,4aR,6aR,7S,11aS,11bS)-1-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate 434.23 21679153 BXGC0028965 Timosaponin-A3 C39H64O13 MMTWXUQMLQGAPC-VRVDGGONSA-N OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2)CCC2C3CC[C@]3([C@@H]2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19?,20-,21?,22?,23?,24+,25?,26+, 740.43 71571453 BXGC0028966 Isopropyl apioglucoside C14H26O10 ADFAUEYXQCOXBX-LYYOMZSZSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H26O10/c1-6(2)23-12-10(18)9(17)8(16)7(24-12)3-21-13-11(19)14(20,4-15)5-22-13/h6-13,15-20H,3-5H2,1-2H3/t7-,8-,9+,10-,11+,12-,13-,14-/m1/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-propan-2-yloxyoxane-3,4,5-triol 354.15 10316099 CHEMBL256538 BXGC0028967 3-[(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)oxy]-3'-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxy-flavone C32H38O21 PNRUTIKOCMXSIP-JYVKGLRRSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H38O21/c33-6-16-20(40)23(43)26(46)31(50-16)49-14-3-9(1-2-11(14)36)27-28(22(42)18-12(37)4-10(35)5-15(18)48-27)52-32-29(24(44)21(41)17(7-34)51-32)53-30-25(45)19(39)13(38)8-47-30/h1-5,13,16-17,19-21,23-26,29-41,43-46H,6-8H2/t13-,16-,17-,19+,20-,2 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 758.19 44566719 CHEMBL474596 BXGC0028968 Sagittasine C C33H40O16 DZDNHADXTGSXAK-HWTWMBQHSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O16/c1-12(2)5-7-15-19(46-33-28(43)26(41)23(38)20(11-34)47-33)10-17(36)21-24(39)31(49-32-27(42)25(40)22(37)13(3)45-32)29(48-30(15)21)14-6-8-18(44-4)16(35)9-14/h5-6,8-10,13,20,22-23,25-28,32-38,40-43H,7,11H2,1-4H3/t13-,20+,22-,23+,25+,26-,27+ 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 692.23 101437362 BXGC0028969 n.a C35H48O17 BZHBPAJGRSEIHP-URVBGQALSA-N OC[C@@H]1O[C@H](OC2=C[C@]3(C)[C@H]([C@@H](C2=O)C)C[C@H]2[C@@]45[C@H]3[C@H](O)[C@H](O)[C@]([C@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(O)(C)C)\CC)(OC4)C(=O)OC)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C35H48O17/c1-7-14(32(3,4)46)8-19(37)52-25-27-34-12-48-35(27,31(45)47-6)28(43)24(42)26(34)33(5)10-16(20(38)13(2)15(33)9-18(34)51-29(25)44)49-30-23(41)22(40)21(39)17(11-36)50-30/h8,10,13,15,17-18,21-28,30,36,39-43,46H,7,9,11-12H2,1-6H3/b14-8+/t13-, 740.29 BXGC0028970 xylitol C7H16O5 TVXBFESIOXBWNM-UHFFFAOYSA-N OCCC(C(C(CCO)O)O)O InChI=1S/C7H16O5/c8-3-1-5(10)7(12)6(11)2-4-9/h5-12H,1-4H2 heptane-1,3,4,5,7-pentol 180.1 5315346 BXGC0028971 desglucoanagalloside B C52H86O22 YBYIAPOSRNODNJ-CSYCFBBXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O) InChI=1S/C52H86O22/c1-46(2)13-14-51-22-68-52(29(51)15-46)12-8-28-47(3)10-9-31(48(4,21-55)27(47)7-11-49(28,5)50(52,6)16-30(51)57)72-44-40(74-43-39(65)36(62)33(59)24(17-53)69-43)35(61)26(20-67-44)71-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)1 1062.56 21681168 BXGC0028972 3-O-Beta-D-Xylopyranosylstrophanthidin C28H40O10 XMNREHIXCIWCGI-OIAVFDJJSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H40O10/c1-25-6-3-18-19(28(25,35)9-5-17(25)15-10-21(31)36-12-15)4-8-27(34)11-16(2-7-26(18,27)14-29)38-24-23(33)22(32)20(30)13-37-24/h10,14,16-20,22-24,30,32-35H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,27-,28-/m0/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 536.26 44445806 CHEMBL249081 BXGC0028973 Esculentoic acid B C30H46O3 DYZLVARYBQRDCC-HPYPRGRRSA-N OC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@H]3[C@@](C1=CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H46O3/c1-25(2)19-9-13-29(6)20-8-12-26(3)16-17-27(4,24(32)33)18-22(26)30(20,7)14-10-21(29)28(19,5)15-11-23(25)31/h8,19,21-22H,9-18H2,1-7H3,(H,32,33)/t19-,21+,22+,26-,27+,28-,29-,30+/m0/s1 (2R,4aR,6aR,6bR,8aR,12aR,14aS,14bR)-2,4a,6b,9,9,12a,14a-heptamethyl-10-oxo-3,4,5,6a,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid 454.34 102134163 BXGC0028974 1-O,2-O,4-O-Trigalloyl-beta-D-glucopyranose C27H24O18 QIMAAFXJNKMZMG-PGIFLFFBSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-7-17-22(43-24(39)8-1-11(29)18(35)12(30)2-8)21(38)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21+,22-,23-,27+/m1/s1 [(2R,3S,4S,5R,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate 636.1 88204715 BXGC0028975 (3R)-3alpha,6,8,8-Tetramethyl-2,3,4,7,8,8abeta-hexahydro-3aalpha,7alpha-methanoazulene-2(1H)-one C15H22O QGZLQHVSALKXDZ-UHXUCMFUSA-N O=C1C[C@@H]2[C@@]3([C@H]1C)CC=C([C@@H](C2(C)C)C3)C InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h5,10-11,13H,6-8H2,1-4H3/t10-,11-,13-,15-/m0/s1 218.17 21576982 BXGC0028976 Sanguisorbin E C43H68O13 SWZMTTVYUGMJST-REBHWVKHSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O InChI=1S/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3/t21-,22+,25+,26- [(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a 792.47 71587115 BXGC0028977 Adlumidine C20H17NO6 IYGYMKDQCDOMRE-ROUUACIJSA-N CN1CCc2c([C@H]1[C@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m0/s1 (6S)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one 367.11 120734 CHEMBL4165513 BXGC0028978 isoline C20H29NO7 IYLGZMTXKJYONK-ACLXAEORSA-N CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20-/m1/s1 395.19 185716 BXGC0028979 isodomoic acid B C15H21NO6 DDAJBUQQWFXHDM-HKHGPXCKSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C/C/C=C(/C(=O)O)\C)/C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4+,9-5+/t10-,11+,13-/m0/s1 (2S,3S,4S)-4-[(2E,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 311.14 6442550 BXGC0028980 glucoraphanin C12H23NO10S3 GMMLNKINDDUDCF-RFOBZYEESA-N OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate 437.05 9548634 BXGC0028981 Serine C3H7NO3 MTCFGRXMJLQNBG-REOHCLBHSA-N OC[C@@H](C(=O)O)N InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 (2S)-2-azaniumyl-3-hydroxypropanoate 105.04 5951 DB00133 SER 50357212 CHEMBL11298 BXGC0028982 Scabroside C40H44O20 SABFJVXXJPRXKP-BMAMPQLPSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1cccc(c1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-1 [(2S,3R,4R,5S,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-benzoyloxyoxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 844.24 6325983 BXGC0028983 Oldhamactam C18H15NO5 XPAJKJNXGTXSLZ-UHFFFAOYSA-N COc1c(OC)c(OC)c2c3c1c1cccc(c1cc3N=C2O)O InChI=1S/C18H15NO5/c1-22-15-12-8-5-4-6-11(20)9(8)7-10-13(12)14(18(21)19-10)16(23-2)17(15)24-3/h4-7,20H,1-3H3,(H,19,21) 325.1 44422603 CHEMBL412823 BXGC0028984 kuwanon Q C40H38O9 WDCSNUYKXLXPBM-NQPIAKRTSA-N CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C InChI=1S/C40H38O9/c1-21(2)4-12-27-33(44)16-14-29(38(27)47)40(49)36-30(23-5-9-25(41)10-6-23)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-8-24-7-11-26(42)20-35(24)46/h4-11,13-17,19-20,30-31,36,41-42,44-48H,12,18H2,1-3H3/b15-8+/t30-,31+,36-/m0/s1 (E)-1-[3-[(1R,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 662.25 21637737 BXGC0028985 Massonianoside A C25H32O10 DKOVFEOUMNYYQW-LOKQEUGTSA-N OCCCc1cc2C(CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)C(Oc2c(c1)O)c1ccc(c(c1)OC)O InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(34-12)33-11-16-15-8-13(4-3-7-26)9-18(28)24(15)35-23(16)14-5-6-17(27)19(10-14)32-2/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16?,20-,21+,22+,23?,25+/m0/s1 (2R,3R,4R,5R,6S)-2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-methyloxane-3,4,5-triol 492.2 5319295 BXGC0028986 hypoloside B C32H40O11 DVWGIWHUFAGTJO-CZMOEYDCSA-N OC[C@H]1O[C@@H](OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C\c1ccc(cc1)O)O)OC(=O)C InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8-/t21-,23+,24-,25-,26?,28+,30?,32?/m1/s1 [(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 600.26 6440015 BXGC0028987 3-Methylbutyl 6-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranoside C16H30O10 IJPILWLAYQFNOD-UQSUZELCSA-N CC(CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C16H30O10/c1-7(2)3-4-23-16-14(22)12(20)11(19)9(26-16)6-25-15-13(21)10(18)8(17)5-24-15/h7-22H,3-6H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+/m0/s1 (2R,3R,4S,5S,6R)-2-(3-methylbutoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 382.18 53494100 BXGC0028988 n.a C29H36O15 HCPRGPVRLFRENV-BPWMNCTFSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C=Cc1ccc(c(c1)O)O)O InChI=1S/C29H36O15/c1-13-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)24(38)29(41-13)44-27-22(36)20(12-30)42-28(25(27)39)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/t13-,20+,22-,23-,24+,25+,26-,27-,28+,29-/m0/s1 624.21 BXGC0028989 lasiocarpine C21H33NO7 QHOZSLCIKHUPSU-GTZNJGJUSA-N CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21+/m1/s1 [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate 411.23 6325507 BXGC0028990 16-O-Acetyldarutoside C28H46O9 ITRHSIFUIWDEGO-BGLVIBQWSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C(C2(C)C)CCC2=C[C@@](CCC32)(C)[C@H](COC(=O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H46O9/c1-15(30)35-14-20(31)27(4)10-8-17-16(12-27)6-7-19-26(2,3)21(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3/t17?,18-,19?,20+,21-,22-,23+,24-,25+,27+,28+/m1/s1 [(2R)-2-[(2S,4bS,7R)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate 526.31 102080494 BXGC0028991 (-)-Higenamine C16H17NO3 WZRCQWQRFZITDX-AWEZNQCLSA-N Oc1ccc(cc1)C[C@@H]1NCCc2c1cc(O)c(c2)O InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1 (1S)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol 271.12 440927 CHEMBL470491 BXGC0028992 n.a C6H7NO3 SKPUMUJWZJBTJG-BYPYZUCNSA-N OC(=O)[C@@H]1CC(=C)C(=N1)O InChI=1S/C6H7NO3/c1-3-2-4(6(9)10)7-5(3)8/h4H,1-2H2,(H,7,8)(H,9,10)/t4-/m0/s1 (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylic acid 141.04 23588662 BXGC0028993 (2R)-2alpha-(2-Pentene-4-ynyl)-5alpha-[(S)-1-bromo-3-hexenyl]tetrahydrofuran-3alpha-ol acetate C17H23BrO3 BUFQJMZKMZGEFE-GIGMYMNUSA-N CC/C=C/C[C@@H]([C@@H]1O[C@@H]([C@@H](C1)OC(=O)C)C/C=C/C#C)Br InChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3/b8-6+,9-7+/t14-,15+,16+,17+/m0/s1 [(2R,3R,5R)-5-[(E,1S)-1-bromohex-3-enyl]-2-[(E)-pent-2-en-4-ynyl]oxolan-3-yl] acetate 354.08 11772642 BXGC0028994 5'-O-Methyladenosine C11H15N5O4 MLFJPVLRZZMIIP-IOSLPCCCSA-N COC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N InChI=1S/C11H15N5O4/c1-19-2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol 281.11 6480505 CHEMBL2113536 BXGC0028995 n.a C24H26O11 FEMVJPZZQYHCSX-UHESSQHTSA-N COc1cc(/C=C/C(=O)O)cc(c1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)OC InChI=1S/C24H26O11/c1-31-15-10-13(8-9-18(25)26)11-16(32-2)22(15)35-24-21(29)20(28)19(27)17(34-24)12-33-23(30)14-6-4-3-5-7-14/h3-11,17,19-21,24,27-29H,12H2,1-2H3,(H,25,26)/b9-8+/t17-,19-,20+,21-,24+/m1/s1 490.15 BXGC0028996 3,5,7-Trihydroxy-3',4',5'-Trimethoxyflavone C18H16O8 LHNLHJJGLDWGFS-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O)O InChI=1S/C18H16O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-20,22H,1-3H3 3,5,7-trihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 360.08 5481248 50420206 CHEMBL75258 BXGC0028997 Euphorbia factor Ti2 C32H42O7 HZIPPZZEKIZPCY-LHCUQXKQSA-N CCC/C=C/C=C/C=C\C(=O)O[C@@]12[C@H](OC(=O)C)C(C)[C@@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@H]1[C@H]3C=C(C1=O)C)O InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20?,23-,24+,25-,28+,29+,31+,32+/m0/s1 538.29 6325171 BXGC0028998 Sapimukoside H C55H90O20 DFPAGEXHKVXDKM-BQPLNCDTSA-N CCO[C@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C)C=C InChI=1S/C55H90O20/c1-11-66-47-28(21-27(70-47)20-24(2)3)29-14-18-55(10)31-12-13-34-52(6,7)35(16-17-53(34,8)30(31)15-19-54(29,55)9)72-51-46(45(39(61)33(22-56)71-51)74-49-42(64)40(62)36(58)25(4)68-49)75-50-43(65)44(37(59)26(5)69-50)73-48-41(63)38(60)32(57)2 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl 1070.6 101412376 BXGC0028999 n.a C10H10O5 FBRQIYYFGILMJA-JTQLQIEISA-N Oc1cc2C[C@@](C)(O)OC(=O)c2c(c1)O InChI=1S/C10H10O5/c1-10(14)4-5-2-6(11)3-7(12)8(5)9(13)15-10/h2-3,11-12,14H,4H2,1H3/t10-/m0/s1 (3S)-3,6,8-trihydroxy-3-methyl-4H-isochromen-1-one 210.05 121491857 BXGC0029000 Eriocasin D C22H32O6 HYXIZWTUHCHPMV-HQNQHPRXSA-N O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]2(C)[C@@H](O)CC[C@@]1(C)COC(=O)C)O InChI=1S/C22H32O6/c1-12(10-23)14-5-6-16-15(9-14)18(26)19(27)20-21(3,11-28-13(2)24)8-7-17(25)22(16,20)4/h10,14-17,19-20,25,27H,1,5-9,11H2,2-4H3/t14-,15-,16-,17+,19-,20-,21+,22-/m1/s1 [(1R,4S,4aS,4bR,7R,8aR,10S,10aR)-4,10-dihydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate 392.22 50901033 CHEMBL1641875 BXGC0029001 Arnicolide C C19H26O5 WKUOPGZYLRFCHJ-APDQSUQKSA-N O=C(C(C)C)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C InChI=1S/C19H26O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-13,15-16H,8H2,1-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1 [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylpropanoate 334.18 14656910 BXGC0029002 Delphinidin C15H10O7 GXJDGHPXUVXIBO-UHFFFAOYSA-M O=c1cc2oc(c3cc(O)c(c(c3)O)O)c(cc2c(c1)[O-])O InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5,17-21H/p-1 4-(3,5-dihydroxy-7-oxochromen-2-yl)-2,6-dihydroxyphenolate 301.03 25203213 BXGC0029003 n.a C68H112O37 XICMIEMSNDPOLK-BANYCZSESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@ InChI=1S/C68H112O37/c1-23(20-91-59-49(84)45(80)41(76)33(16-69)96-59)8-13-68(90)24(2)38-32(105-68)15-30-28-7-6-26-14-27(9-11-66(26,4)29(28)10-12-67(30,38)5)95-65-58(104-62-51(86)44(79)39(74)25(3)94-62)53(88)55(36(19-72)99-65)102-64-54(89)57(43(78)35(18-71) 1520.69 BXGC0029004 n.a C33H44O7 SHOVZLDBGGWSPT-QSMJSWNASA-N CC[C@@H]([C@H]1O[C@@]2(C[C@@H]3C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/c2c(C(=O)O3)cc(C)c(c2)O)CC(=O)[C@@H]1C)C InChI=1S/C33H44O7/c1-7-19(2)31-23(6)29(35)18-33(40-31)17-26-16-25(39-33)13-12-21(4)30(36)20(3)10-8-9-11-24-15-28(34)22(5)14-27(24)32(37)38-26/h8-12,14-15,19-20,23,25-26,30-31,34,36H,7,13,16-18H2,1-6H3/b10-8+,11-9+,21-12+/t19-,20-,23-,25+,26-,30-,31+,33-/m 552.31 BXGC0029005 20beta,21-Dihydroxypregna-4,6-diene-3-one C21H30O3 JBBQODJWAVJGOY-UJPCIWJBSA-N OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)O InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3-4,11,15-19,22,24H,5-10,12H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1 (8S,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 330.22 11645629 BXGC0029006 Rugosic acid D C15H22O5 USJPIXZLBJXWSX-JVSQWTDWSA-N CC([C@@H]1CC[C@]2([C@@]3(O1)O[C@@H](C2)C(=C[C@@H]3O)C(=O)O)C)C InChI=1S/C15H22O5/c1-8(2)10-4-5-14(3)7-11-9(13(17)18)6-12(16)15(14,19-10)20-11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t10-,11-,12-,14+,15-/m0/s1 282.15 101607239 BXGC0029007 n.a C11H10N2O3 OYAAGDGYYVYWQP-NSHDSACASA-N N#CC[C@@]1(O)C(=Nc2c1c(OC)ccc2)O InChI=1S/C11H10N2O3/c1-16-8-4-2-3-7-9(8)11(15,5-6-12)10(14)13-7/h2-4,15H,5H2,1H3,(H,13,14)/t11-/m0/s1 2-[(3S)-3-hydroxy-4-methoxy-2-oxo-1H-indol-3-yl]acetonitrile 218.07 60156060 CHEMBL2063288 BXGC0029008 n.a C21H30O8 XNKSZCMCQDNEJE-GDFCBHTLSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C2=C)[C@@H]([C@H]([C@H]2[C@@]1(C)[C@H](O)C[C@@H]2OC(=O)C(C)C)C)O InChI=1S/C21H30O8/c1-8(2)19(25)28-12-7-13(23)21(6)15(12)10(4)16(24)17-14(9(3)20(26)29-17)18(21)27-11(5)22/h8,10,12-18,23-24H,3,7H2,1-2,4-6H3/t10-,12-,13+,14+,15+,16+,17+,18+,21+/m0/s1 410.19 BXGC0029009 Notoamide K C26H31N3O5 YDQXTEHATGRQDU-RRGUOAIQSA-N C=CC([C@]12Nc3c([C@]2(O)C[C@]2(N1C(=O)[C@@H]1CCCN1C2=O)O)ccc1c3C=CC(O1)(C)C)(C)C InChI=1S/C26H31N3O5/c1-6-22(2,3)26-24(32,14-25(33)21(31)28-13-7-8-17(28)20(30)29(25)26)16-9-10-18-15(19(16)27-26)11-12-23(4,5)34-18/h6,9-12,17,27,32-33H,1,7-8,13-14H2,2-5H3/t17-,24+,25-,26-/m0/s1 465.23 25180896 CHEMBL460140 BXGC0029010 6,12,15-Trihydroxyabieta-5,8,11,13-tetrene-7-one C20H26O4 RBIJNXWWDBHDQS-HXUWFJFHSA-N OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(c(c2)O)C(O)(C)C)C InChI=1S/C20H26O4/c1-18(2)7-6-8-20(5)12-10-14(21)13(19(3,4)24)9-11(12)15(22)16(23)17(18)20/h9-10,21,23-24H,6-8H2,1-5H3/t20-/m1/s1 (4aR)-6,10-dihydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one 330.18 15480773 BXGC0029011 isoborneol C10H18O DTGKSKDOIYIVQL-VWHDNNRLSA-N O[C@@H]1CC2C([C@@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10+/m1/s1 (3R,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 512289 BXGC0029012 Cryptophycin-16 C34H41ClN2O8 JPWBUGOVDPESSU-RNGXCZKDSA-N CC(C[C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](Cc2ccc(c(c2)Cl)O)N=C(/C=C/C[C@H](OC1=O)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C)O)C InChI=1S/C34H41ClN2O8/c1-19(2)15-28-34(42)43-27(21(4)30-31(45-30)23-9-6-5-7-10-23)11-8-12-29(39)37-25(17-22-13-14-26(38)24(35)16-22)32(40)36-18-20(3)33(41)44-28/h5-10,12-14,16,19-21,25,27-28,30-31,38H,11,15,17-18H2,1-4H3,(H,36,40)(H,37,39)/b12-8+/t20-,21+ (3S,6R,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 640.26 10604177 BXGC0029013 Paraaspidin C25H32O8 RHHXCNHESMAVTJ-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C(=O)CCC)c(c(c1OC)C)O InChI=1S/C25H32O8/c1-7-9-15(26)17-19(28)12(3)22(33-6)13(20(17)29)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-31H,7-11H2,1-6H3 2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one 460.21 13808 BXGC0029014 n.a C16H18O9 GYFFKZTYYAFCTR-QHEBTOHLSA-N O=C(O[C@@H]1[C@H](O)C[C@](C[C@H]1O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16-/m1/s1 354.1 CHEMBL3092676 BXGC0029015 n.a C30H50O ONQRKEUAIJMULO-ULQMBRTRSA-N CC(=CCC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22+,23+,24+,25-,27+,28-,29+,30-/m0/s1 426.39 BXGC0029016 sarcophytonolides E C20H32O3 ZHOQSUGYUQVEER-MXPJZEDJSA-N C[C@H]1CC/C=C(\C)/CC[C@H]([C@H]2C=C(C[C@H](C1)O)C(=O)O2)C(C)C InChI=1S/C20H32O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,12-13,15,17-19,21H,5,7-11H2,1-4H3/b14-6+/t15-,17-,18-,19+/m0/s1 (1S,2S,5E,9S,11S)-11-hydroxy-5,9-dimethyl-2-propan-2-yl-15-oxabicyclo[11.2.1]hexadeca-5,13(16)-dien-14-one 320.24 11652681 CHEMBL523069 BXGC0029017 n.a C20H30O CUFRQYVSJJHEKT-POAQFYNOSA-N C=C1CC[C@H]2[C@@]([C@@H]1Cc1occc1C)(C)CCCC2(C)C InChI=1S/C20H30O/c1-14-7-8-18-19(3,4)10-6-11-20(18,5)16(14)13-17-15(2)9-12-21-17/h9,12,16,18H,1,6-8,10-11,13H2,2-5H3/t16-,18-,20+/m1/s1 286.23 BXGC0029018 Canthoside D C18H26O12 WRMWKBAFARUWLX-NBEFOMRZSA-N COc1cc(O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OCC([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O12/c1-26-10-4-8(20)2-3-9(10)29-16-14(23)13(22)12(21)11(30-16)5-27-17-15(24)18(25,6-19)7-28-17/h2-4,11-17,19-25H,5-7H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18?/m1/s1 (2R,3S,4S,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-2-methoxyphenoxy)oxane-3,4,5-triol 434.14 6324883 BXGC0029019 3,5-Diethyltoluene C11H16 HILAULICMJUOLK-UHFFFAOYSA-N CCc1cc(CC)cc(c1)C InChI=1S/C11H16/c1-4-10-6-9(3)7-11(5-2)8-10/h6-8H,4-5H2,1-3H3 1,3-diethyl-5-methylbenzene 148.13 16302 BXGC0029020 (+)-Guatteboline C35H34N2O6 MQXGGMRXWGLPJV-AREMUKBSSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2C(=NCCc2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1 InChI=1S/C35H34N2O6/c1-39-30-17-22-10-12-36-26-15-21-6-9-28(38)29(16-21)42-24-7-4-20(5-8-24)14-27-33-23(11-13-37-27)18-32(40-2)34(41-3)35(33)43-31(30)19-25(22)26/h4-9,16-19,26,36,38H,10-15H2,1-3H3/t26-/m1/s1 578.24 10053935 BXGC0029021 6-O-alpha-D-Galactopyranosylharpagoside C30H40O16 WPZQAEXTOYWVAN-IJJWWXFBSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C/c2ccccc2)C[C@H]3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H40O16/c1-29(46-18(33)8-7-14-5-3-2-4-6-14)11-17(44-26-23(38)21(36)19(34)15(12-31)42-26)30(40)9-10-41-28(25(29)30)45-27-24(39)22(37)20(35)16(13-32)43-27/h2-10,15-17,19-28,31-32,34-40H,11-13H2,1H3/b8-7+/t15-,16-,17-,19-,20-,21+,22+,23-,24-,25-,2 [(1S,4aS,5R,7S,7aS)-4a-hydroxy-7-methyl-1,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate 656.23 101402539 BXGC0029022 crotonate C4H6O2 LDHQCZJRKDOVOX-NSCUHMNNSA-M [O-]C(=O)/C=C/C InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+ (E)-but-2-enoate 85.03 6971246 BXGC0029023 Kaempferol-3-rutinoside C27H30O15 RTATXGUCZHCSNG-RVCYDTIBSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 122173234 BXGC0029024 Colchicoside C27H33NO11 UXAFRQPVHYZDED-HMZBFJTNSA-N OC[C@H]1O[C@@H](Oc2cc3CCC(c4c(c3c(c2OC)OC)ccc(c(=O)c4)OC)N=C(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16?,20-,22-,23+,24-,27-/m1/s1 N-[1,2,10-trimethoxy-9-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 547.21 10030376 BXGC0029025 n.a C22H36O3 BXFIQIHHUYQVJG-RBESUQPCSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@H](CC(=O)C)C)C InChI=1S/C22H36O3/c1-15(14-17(3)23)8-10-18-16(2)9-11-19-21(18,4)12-7-13-22(19,5)20(24)25-6/h15,18-19H,2,7-14H2,1,3-6H3/t15-,18-,19+,21+,22+/m0/s1 348.27 BXGC0029026 11-Hexadecenoic acid C16H30O2 JGMYDQCXGIMHLL-UHFFFAOYSA-N CCCCC=CCCCCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-6H,2-4,7-15H2,1H3,(H,17,18) hexadec-11-enoic acid 254.22 543388 BXGC0029027 n.a C30H50O3 YOQAQNKGFOLRGT-HLEQDENYSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28-,29+,30+/m0/s1 (3S,4R,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 458.38 21119301 BXGC0029028 Torosaflavone A C21H20O8 NORMTIXLPBZOKX-FYNQTZHUSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@H]1C[C@@H](O)[C@H](C(O1)C)O)O InChI=1S/C21H20O8/c1-9-20(26)14(25)8-16(28-9)18-13(24)7-17-19(21(18)27)12(23)6-15(29-17)10-2-4-11(22)5-3-10/h2-7,9,14,16,20,22,24-27H,8H2,1H3/t9?,14-,16-,20+/m1/s1 6-[(2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 400.12 44257658 BXGC0029029 9-Oxoannoreticuin C35H62O7 QCICHLFBIUXRKT-DOXWYWRGSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34+/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one 594.45 10054216 CHEMBL503350 BXGC0029030 3,3,6,6-Tetramethylcyclohexa-1,4-diene C10H16 IDFBAZYYEXBGJO-UHFFFAOYSA-N CC1(C)C=CC(C=C1)(C)C InChI=1S/C10H16/c1-9(2)5-7-10(3,4)8-6-9/h5-8H,1-4H3 3,3,6,6-tetramethylcyclohexa-1,4-diene 136.13 137508 BXGC0029031 Acrylamide, (Z)- C7H13NOS UTURRRPPLDSNSU-SNAWJCMRSA-N OC(=N)/C=C/SC(C)(C)C InChI=1S/C7H13NOS/c1-7(2,3)10-5-4-6(8)9/h4-5H,1-3H3,(H2,8,9)/b5-4+ (E)-3-tert-butylsulfanylprop-2-enamide 159.07 6063118 BXGC0029032 sebacic acid dimethyl ester C12H22O4 ALOUNLDAKADEEB-UHFFFAOYSA-N COC(=O)CCCCCCCCC(=O)OC InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 dimethyl decanedioate 230.15 7829 CHEMBL3186083 BXGC0029033 Ecdysterone C27H44O7 NKDFYOWSKOHCCO-ZPEWUMIJSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22-,24+,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 10767085 BXGC0029034 anemoside B4 C59H96O26 OUHBKBTZUPLIIA-QEEGUAPESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bS)-9-[(2S,3R,4S,5S)-4,5-dihydroxy- 1220.62 71307558 BXGC0029035 17-Oxokaur-15-en-19-oic acid C20H28O3 DIURMAFIAYOVGU-BVMRNNIPSA-N O=CC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C InChI=1S/C20H28O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/t13-,15+,16+,18-,19+,20+/m1/s1 316.2 102425915 BXGC0029036 n.a C18H30O2 PHNCACYNYORRNS-UHFFFAOYSA-N CC12CCC3C(O2)(CO1)CCC1C3(C)CCCC1(C)C InChI=1S/C18H30O2/c1-15(2)8-5-9-16(3)13(15)7-11-18-12-19-17(4,20-18)10-6-14(16)18/h13-14H,5-12H2,1-4H3 278.22 93639 BXGC0029037 n.a C17H26O4 AXXJTACQKRRZET-WCEBEWAISA-N C=C[C@](C[C@@H](/C=C(/CC(=O)C=C(C)C)\C)OC(=O)C)(O)C InChI=1S/C17H26O4/c1-7-17(6,20)11-16(21-14(5)18)10-13(4)9-15(19)8-12(2)3/h7-8,10,16,20H,1,9,11H2,2-6H3/b13-10+/t16-,17-/m1/s1 294.18 BXGC0029038 cholest-5-ene-3,7-diol C27H46O2 OYXZMSRRJOYLLO-LOKCBIGLSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(O)C=C2[C@]1(C)CCC(C2)O)C)C InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20?,21-,22+,23+,24?,25+,26+,27-/m1/s1 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 402.35 22826216 BXGC0029039 Ustusorane C C16H18O4 LJIFRPHOUJGTPG-ABKXIKBNSA-N CO[C@H]1O[C@H](C)Cc2c1c1OC(=C(C)C)C(=O)c1cc2 InChI=1S/C16H18O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,9,16H,7H2,1-4H3/t9-,16+/m1/s1 (7R,9S)-9-methoxy-7-methyl-2-propan-2-ylidene-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one 274.12 44557646 CHEMBL1078204 BXGC0029040 Apiosylepirhododendrin C21H32O11 QJVVGCSWIOLQDG-ZXHCJXQPSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-20,22-28H,2-3,8-10H2,1H3/t11-,14+,15+,16-,17+,18-,19+,20+,21+/m0/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol 460.19 101287073 BXGC0029041 7-Dehyroabietanone C20H28O ISHVJVXYPLFKAL-AZUAARDMSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(cc2)C(C)C)C InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+/m0/s1 (4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 284.21 11289118 CHEMBL428568 BXGC0029042 sesaminol triglucoside C38H48O22 IJZGFTCXUSMUHI-CMBLSTHZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Oc2cc3OCOc3cc2[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5,15-16,22-48H,6-12H2/t15-,16-,22+ (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methox 856.26 101394490 BXGC0029043 n.a C27H44O4 FWCXELAAYFYCSR-OBSGGRPJSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@H]1CC[C@H]3[C@]([C@@H]1CC2)(C)C[C@@H]([C@H](C3)O)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 432.32 BXGC0029044 (2R)-5,7-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dihydrochromen-4-One C16H14O6 AIONOLUJZLIMTK-CQSZACIVSA-N COc1ccc(cc1O)[C@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m1/s1 (2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 302.08 676152 CHEMBL1589200 BXGC0029045 Methyl 4-fluoro-3-phenoxybenzoate C14H11FO3 JYKULQBXNKHHEF-UHFFFAOYSA-N COC(=O)c1ccc(c(c1)Oc1ccccc1)F InChI=1S/C14H11FO3/c1-17-14(16)10-7-8-12(15)13(9-10)18-11-5-3-2-4-6-11/h2-9H,1H3 methyl 4-fluoro-3-phenoxybenzoate 246.07 618834 BXGC0029046 Stigmastadienone C29H46O RLLXSYQFCBPAMA-SQONKTMISA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC=CC(=O)[C@]12C)C InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)24-15-16-25-23-14-13-22-9-8-10-27(30)29(22,6)26(23)17-18-28(24,25)5/h8-10,19-21,23-26H,7,11-18H2,1-6H3/t20-,21-,23+,24-,25+,26+,28-,29+/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one 410.35 45109823 BXGC0029047 9H-Fluoren-9-Ol C13H10O AFMVESZOYKHDBJ-UHFFFAOYSA-N OC1c2ccccc2c2c1cccc2 InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H 9H-fluoren-9-ol 182.07 74318 50303916 CHEMBL571548 BXGC0029048 Cryogenine C26H29NO5 UBSAECZDGDZVCX-CZRXUGQMSA-N COc1cc2c(cc1OC)[C@H]1CN3CCCC[C@@H]3[C@@H](C1)OC(=O)/C=C\c1cc2c(O)cc1 InChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/b9-7-/t17-,21-,23-/m1/s1 435.2 11953946 BXGC0029049 Brachystamide E C27H41NO3 FEZQSZONRKTTRN-BPTOFFOOSA-N CC(CN=C(/C=C/C=CCCCCCCCCCCCc1ccc2c(c1)OCO2)O)C InChI=1S/C27H41NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13,15,17-20,23H,3-10,12,14,16,21-22H2,1-2H3,(H,28,29)/b13-11?,17-15+ (2E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4-dienamide 427.31 6324844 BXGC0029050 4-(alpha-rhamnopyranosyl)ellagic acid C20H16O12 NLOYJHDXNPMFKW-RGYXEVLJSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O InChI=1S/C20H16O12/c1-4-11(22)14(25)15(26)20(29-4)30-8-3-6-10-9-5(18(27)32-17(10)13(8)24)2-7(21)12(23)16(9)31-19(6)28/h2-4,11,14-15,20-26H,1H3/t4-,11-,14+,15+,20-/m0/s1 448.06 10026656 CHEMBL516559 BXGC0029051 crinosterol C28H46O OILXMJHPFNGGTO-SDMVIZLASA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 398.35 5283660 BXGC0029052 4''-O-Acetylsaikosaponin d C44H70O14 PAEBOQPQAZCVKP-ZLIAHRQJSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)O)O InChI=1S/C44H70O14/c1-22-30(49)35(58-36-32(51)31(50)34(55-23(2)47)24(19-45)56-36)33(52)37(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1 822.48 101690816 BXGC0029053 (2R,3R)-2,3-Dihydro-2-(4-hydroxyphenyl)-5-methoxy-3-methyl-7-propenylbenzofuran C19H20O3 UWKCQFHGYRGMCM-GKOGFXNCSA-N C=CCc1cc(OC)cc2c1OC([C@@H]2C)c1ccc(cc1)O InChI=1S/C19H20O3/c1-4-5-14-10-16(21-3)11-17-12(2)18(22-19(14)17)13-6-8-15(20)9-7-13/h4,6-12,18,20H,1,5H2,2-3H3/t12-,18?/m1/s1 4-[(3R)-5-methoxy-3-methyl-7-prop-2-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol 296.14 5316721 BXGC0029054 n.a C17H18O7 FICRKDWVMQNZMX-JGAAPJFWSA-N Oc1ccc(cc1)C(=O)OC[C@@]12[C@H]3O[C@]4([C@@H]1C[C@]2(O)[C@@](O3)(C4)C)O InChI=1S/C17H18O7/c1-14-7-16(20)11-6-17(14,21)15(11,13(23-14)24-16)8-22-12(19)9-2-4-10(18)5-3-9/h2-5,11,13,18,20-21H,6-8H2,1H3/t11-,13-,14+,15+,16-,17+/m1/s1 334.11 BXGC0029055 atomaric acid C28H42O4 OZFVNSYPXRUABC-ABYCQCASSA-N COc1cc(C[C@@]2(C)[C@@H](C)CC[C@@]3([C@@H]2CCC(=C(C)C)[C@H]3CCC(=O)O)C)c(c(c1)C)O InChI=1S/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(29)30)13-12-19(4)28(24,6)16-20-15-21(32-7)14-18(3)26(20)31/h14-15,19,23-24,31H,8-13,16H2,1-7H3,(H,29,30)/t19-,23+,24-,27-,28-/m0/s1 3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid 442.31 186689 BXGC0029056 8-Hydroxy-6-methoxycoumarin C10H8O4 FWYIBGHGBOVPNL-UHFFFAOYSA-N COc1cc(O)c2c(c1)ccc(=O)o2 InChI=1S/C10H8O4/c1-13-7-4-6-2-3-9(12)14-10(6)8(11)5-7/h2-5,11H,1H3 8-hydroxy-6-methoxychromen-2-one 192.04 102395048 BXGC0029057 Atractylodinol C13H10O2 JPWHLNBWBPJJJN-PDTNFJSOSA-N OC/C=C/C#CC#C/C=C/c1ccco1 InChI=1S/C13H10O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h5-10,12,14H,11H2/b7-5+,9-6+ (2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol 198.07 10012964 BXGC0029058 Rehmaglutoside F C30H46O12 CTOKILLOAVOZDX-OMBFFZQPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)/C=C(/C=C/[C@@]2(O)C(C)(C)CCC[C@@]2(C)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H46O12/c1-16(7-11-30(38)27(2,3)9-6-10-29(30,5)37)13-20(32)40-18-14-28(4,36)21-17(18)8-12-39-25(21)42-26-24(35)23(34)22(33)19(15-31)41-26/h7-8,11-13,17-19,21-26,31,33-38H,6,9-10,14-15H2,1-5H3/b11-7+,16-13+/t17-,18+,19+,21+,22+,23-,24+,25-,26-,2 [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (2E,4E)-5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate 598.3 71458987 CHEMBL2177290 BXGC0029059 n.a C48H76O21 MUWPBWRABGOPKR-XIOIIYPLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(C(=O)O)[C@H]([C@H]2O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O21/c1-19-26(51)28(53)32(57)39(64-19)68-34-29(54)27(52)22(17-49)65-40(34)69-35-31(56)30(55)33(38(60)61)67-41(35)66-25-11-12-44(3)23(46(25,5)18-50)10-13-48(7)24(44)9-8-20-21-16-45(4,42(62)63)37(59)36(58)43(21,2)14-15-47(20,48)6/h8,19,21-37,3 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11S,12aS,14aR,14bR)-11-carboxy-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxym 988.49 101998410 BXGC0029060 (S)-(?)-7,8-Dimethoxyplatydesmine C17H21NO5 KEQCVKMHHPQLBP-LBPRGKRZSA-N COc1c2C[C@H](Oc2nc2c1ccc(c2OC)OC)C(O)(C)C InChI=1S/C17H21NO5/c1-17(2,19)12-8-10-14(21-4)9-6-7-11(20-3)15(22-5)13(9)18-16(10)23-12/h6-7,12,19H,8H2,1-5H3/t12-/m0/s1 2-[(2S)-4,7,8-trimethoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl]propan-2-ol 319.14 10426085 CHEMBL463650 BXGC0029061 Baohuoside V C38H48O19 VCIVWTFJVYXKMA-RBHIFOBTSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-38-30(49)27(46)24(43)21(12-39)54-38)11-19(41)22-25(44)35(33(55-34(18)22)16-6-8-17(40)9-7-16)57-37-31(50)28(47)32(15(4)52-37)56-36-29(48)26(45)23(42)14(3)51-36/h5-9,11,14-15,21,23-24,26-32,36-43,45-50H,10,12H2,1-4H3 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 808.28 6326122 BXGC0029062 n.a C20H22O5 SDXLCXZRXWWAGW-UVARLRKDSA-N C[C@H]([C@@H](c1ccc2c(c1)OCO2)O)[C@@H](Cc1ccc2c(c1)OCO2)C InChI=1S/C20H22O5/c1-12(7-14-3-5-16-18(8-14)24-10-22-16)13(2)20(21)15-4-6-17-19(9-15)25-11-23-17/h3-6,8-9,12-13,20-21H,7,10-11H2,1-2H3/t12-,13+,20+/m1/s1 (1S,2S,3R)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-ol 342.15 44450607 CHEMBL409859 BXGC0029063 6-O-Caffeoyl-Beta-D-Fructofuranosyl-(2->1)-Alpha-D-Glucopyranoside C21H28O14 UZUDNVXQOKQTDO-WXOUDWAJSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H28O14/c22-6-12-16(28)19(31)21(8-23,34-12)35-20-18(30)17(29)15(27)13(33-20)7-32-14(26)4-2-9-1-3-10(24)11(25)5-9/h1-5,12-13,15-20,22-25,27-31H,6-8H2/b4-2+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 504.15 10346004 CHEMBL455088 BXGC0029064 n.a C30H50O XVXPXUMUGATHPD-AEMPZZHTSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@@]1([C@]2(C)CC[C@]2([C@H]1CC=C1[C@H]2CC[C@@H](C1(C)C)O)C)C)C InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24-,25+,27-,28-,29-,30+/m1/s1 426.39 BXGC0029065 decamethylcyclopentasiloxane C10H30O5Si5 XMSXQFUHVRWGNA-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O1)(C)C)(C)C InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3 2,2,4,4,6,6,8,8,10,10-decamethyl-1,3,5,7,9,2,4,6,8,10-pentaoxapentasilecane 370.09 10913 CHEMBL1885178 BXGC0029066 ingenol C20H28O5 VEBVPUXQAPLADL-IXWLUIHUSA-N OCC1=CC2C3C(C3(C)C)C[C@H](C3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13?,14?,15+,16-,19?,20-/m1/s1 348.19 92043390 BXGC0029067 n.a C16H14N2O3 SCHOYWGAHIPCLR-VIFPVBQESA-N COc1ccc2c(c1)n1C(=O)[C@H](CO)Cc3c1c2ccn3 InChI=1S/C16H14N2O3/c1-21-10-2-3-11-12-4-5-17-13-6-9(8-19)16(20)18(15(12)13)14(11)7-10/h2-5,7,9,19H,6,8H2,1H3/t9-/m0/s1 282.1 BXGC0029068 Akeboside stj C65H106O30 LDBFEQSWSWZVDB-CODIRHGOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CCC5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@H]([C@@H]([C@H]5O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H]([C@H]([C@H]6O)O)O)[C@H]([C@@H]([C@H]5O)O)O)O)O)C4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@ InChI=1S/C65H106O30/c1-25-36(68)41(73)46(78)53(87-25)85-23-31-39(71)43(75)48(80)56(90-31)94-52-38(70)29(67)22-84-58(52)92-35-13-14-62(7)33(61(35,5)6)12-15-64(9)34(62)11-10-27-28-20-60(3,4)16-18-65(28,19-17-63(27,64)8)59(83)95-57-49(81)44(76)40(72)32(91-57 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-t 1366.68 6325133 BXGC0029069 4,8-DIMETHYLTRIDECANE C15H32 IRMGDQSAWLAMIV-UHFFFAOYSA-N CCCCCC(CCCC(CCC)C)C InChI=1S/C15H32/c1-5-7-8-11-15(4)13-9-12-14(3)10-6-2/h14-15H,5-13H2,1-4H3 4,8-dimethyltridecane 212.25 41306 BXGC0029070 5,7,2',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone C19H18O10 BRNBFKHZIKZGBL-UHFFFAOYSA-N COc1cc(O)c(cc1O)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C19H18O10/c1-25-10-6-8(20)7(5-9(10)21)15-18(27-3)13(23)11-12(22)17(26-2)14(24)19(28-4)16(11)29-15/h5-6,20-22,24H,1-4H3 2-(2,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one 406.09 44260085 BXGC0029071 n.a C27H32O9 YLUASVAAVJZBBG-YFEQDDLBSA-N COC(=O)C[C@@H]1OC(C2=C(O)C(=O)[C@@]3([C@@H]([C@@]12C)CC[C@@]1([C@@]23O[C@H]2C(=O)O[C@H]1c1cocc1)C)C)(C)C InChI=1S/C27H32O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,20-21,29H,7,9,11H2,1-6H3/t14-,15+,20+,21+,24+,25+,26+,27+/m1/s1 500.2 BXGC0029072 anagyrine C15H20N2O FQEQMASDZFXSJI-FRRDWIJNSA-N O=c1cccc2n1C[C@@H]1C[C@@H]2CN2[C@@H]1CCCC2 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13-/m1/s1 244.16 1807519 BXGC0029073 petasitene C15H24 ZGKPBXWQOYDEMA-CTHBEMJXSA-N CC(C1=CC[C@]2([C@]1(C)[C@@H]1CC[C@H]2C1)C)C InChI=1S/C15H24/c1-10(2)13-7-8-14(3)11-5-6-12(9-11)15(13,14)4/h7,10-12H,5-6,8-9H2,1-4H3/t11-,12+,14+,15+/m0/s1 204.19 636697 BXGC0029074 n.a C32H44O16 QDQJWSSPAMZRIA-JSPFHYFPSA-N OC[C@H]1O[C@H](OC2=C[C@]3(C)[C@H]([C@@H](C2=O)C)C[C@H]2[C@]45[C@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@@H](C(=O)O2)OC(=O)CC(C)C)(OC4)C(=O)OC)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h8,11-13,15-16,19-26,28,33,36-40H,6-7,9-10H2,1-5H3/t12-,13-,15+,16-,19-,20+,21+,22 684.26 BXGC0029075 Momorcharaside A C42H72O15 WBYJYPOPDKQBQJ-DKZHGXJWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CCC4C(=CCC5C4(C)CCC4(C5(C)CCC4[C@@H]([C@@H]([C@H]([C@H](C(O)(C)C)O)O)O)C)C)C3(C)C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3/t19-,20?,22?,23+,24 (3R,4R,5S,6S)-2-methyl-6-[4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2 816.49 6325702 BXGC0029076 (9R,10R)-9,10-Dihydroxy-9,10-dihydro-5-methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one C15H16O6 RRUHFAXVNXSPNG-TZMCWYRMSA-N COc1cc2OC(C)(C)[C@@H]([C@@H](c2c2c1ccc(=O)o2)O)O InChI=1S/C15H16O6/c1-15(2)14(18)12(17)11-9(21-15)6-8(19-3)7-4-5-10(16)20-13(7)11/h4-6,12,14,17-18H,1-3H3/t12-,14-/m1/s1 (9R,10R)-9,10-dihydroxy-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one 292.09 14213971 BXGC0029077 n.a C28H47NO6 XPLAXRSHXHPUNS-FDPNTUDESA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@H]2[C@H]3CC[C@]34[C@]2(O)CC[C@@H]4[C@@](OC3)(C)O)C)O[C@H]([C@@H]1N)C InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16-,17-,18-,19+,20-,21-,22+,23-,24-,25-,26-,27-,28-/m0/s1 493.34 BXGC0029078 Sesamoside C17H24O12 XZVXEPPPQBLGMQ-DMOZADJFSA-N OC[C@H]1O[C@@H](OC2OC=C([C@@]3(C2[C@@]2(C)OC2[C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O12/c1-16-10-15(28-14-9(21)8(20)7(19)6(3-18)27-14)26-4-5(13(23)25-2)17(10,24)11(22)12(16)29-16/h4,6-12,14-15,18-22,24H,3H2,1-2H3/t6-,7-,8+,9-,10?,11-,12?,14+,15?,16-,17+/m1/s1 methyl (1aR,5aR,6R)-5a,6-dihydroxy-1a-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-c]pyran-5-carboxylate 420.13 24893420 BXGC0029079 chebulinic acid C41H32O27 YGVHOSGNOYKRIH-FJPMMHPYSA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31 956.11 72284 BXGC0029080 sugikurojin B C41H58O3 OPWBFTHPRICVFB-OKDLLEDBSA-N CO[C@H]1c2cc(C(C)C)c(cc2[C@@]2([C@@H]([C@H]1Oc1cc3c(cc1C(C)C)C=C[C@@H]1[C@]3(C)CCCC1(C)C)C(C)(C)CCC2)C)O InChI=1S/C41H58O3/c1-24(2)27-21-29-31(22-32(27)42)41(10)19-13-17-39(7,8)37(41)36(35(29)43-11)44-33-23-30-26(20-28(33)25(3)4)14-15-34-38(5,6)16-12-18-40(30,34)9/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36-,37-,40+,41+/m0/s1 (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 598.44 23250764 BXGC0029081 Taxayuntin F C33H42O12 CBTLXSBFAWEYRW-YWGIOFSDSA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)C1=C(C)[C@H](C[C@]1([C@H]2OC(=O)C)C(O)(C)C)O)OC(=O)C InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)40)24(16)25(38)27(44-29(39)20-11-9-8-10-12-20)31(7)22(42-17(2)34)13-23-33(15-41-23,45-19(4)36)26(31)28(32)43-18(3)35/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33-/m0/s1 630.27 10794065 BXGC0029082 Rehmaglutoside I C36H56O17 OEVHHOBYWIPRBU-DGUBVJKLSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)/C=C(/C=C/[C@@]2(O)C(C)(C)CCC[C@@]2(C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O17/c1-17(7-11-36(47)33(2,3)9-6-10-35(36,5)53-32-29(45)27(43)25(41)21(16-38)51-32)13-22(39)49-19-14-34(4,46)23-18(19)8-12-48-30(23)52-31-28(44)26(42)24(40)20(15-37)50-31/h7-8,11-13,18-21,23-32,37-38,40-47H,6,9-10,14-16H2,1-5H3/b11-7+,17-13+ [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (2E,4E)-5-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) 760.35 71449969 CHEMBL2177293 BXGC0029083 9,13-Epoxy-16-Norlabda-13E-En-15-Al C19H30O2 NUOORXQOTIGTCT-ZREGWRRISA-N O=C/C=C/1\CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C19H30O2/c1-14-6-7-16-17(2,3)10-5-11-18(16,4)19(14)12-8-15(21-19)9-13-20/h9,13-14,16H,5-8,10-12H2,1-4H3/b15-9+/t14-,16+,18+,19-/m1/s1 (2E)-2-[(4aS,7R,8R,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetaldehyde 290.22 11208535 CHEMBL2436605 BXGC0029084 n.a C30H42N2O2 ZMAOKPMWBVUQPK-DGIAMFLGSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC=C(C2=O)N=C(c1ccccc1)O)C)C InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25+,29+,30+/m0/s1 462.32 BXGC0029085 Oxynarcotine C22H25NO8 GLKPKUBRBLNOSC-UHFFFAOYSA-N CNCCc1cc2OCOc2c(c1CC(=O)c1ccc(c(c1C(=O)O)OC)OC)OC InChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26) 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid 431.16 5320347 BXGC0029086 n.a C14H17NO6 ZKSZEJFBGODIJW-TVQXOTEMSA-N OC[C@H]1O[C@H](O[C@@H](c2ccccc2)C#N)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13+,14+/m1/s1 295.11 BXGC0029087 Junipeionoloside C19H30O8 YWZWGUSLEFAOTA-GJEHNFSOSA-N OC[C@H]1O[C@@H](OCC2(C)CC(=O)C=C(C2/C=C/C(O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10-6-12(22)7-19(3,13(10)5-4-11(2)21)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,11,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t11?,13?,14-,15-,16+,17-,18-,19?/m1/s1 4-[(E)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 386.19 11968660 BXGC0029088 n.a C46H80O3 MZCWZFGMZBBWMX-PTDNXPPXSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2[C@H](O)C=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(48)49-38-25-26-44(7)37(42(38,4)5)24-27-46(9)40(44)36(47)32-34-35-33-41(2,3)28-29-43(35,6)30-31-45(34,46)8/h32,35-38,40,47H,10-31,33H2,1-9H3/t35-,36+,37-,38-,40+,43+,44-,45+,46+/m0/s1 680.61 BXGC0029089 Phenazine-1-Carboxylic Acid C13H8N2O2 JGCSKOVQDXEQHI-UHFFFAOYSA-N OC(=O)c1cccc2c1nc1ccccc1n2 InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17) phenazine-1-carboxylic acid 224.06 95069 50390007 CHEMBL463686 BXGC0029090 n.a C29H44O NNNKVIHXBGJMHK-CYHUDVKQSA-N CC[C@@H](C(C)C)C=CC(=C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-19,21,24-27H,4,7,10-17H2,1-3,5-6H3/t21-,24+,25-,26+,27+,28+,29-/m1/s1 408.34 BXGC0029091 6alpha-[4-O-[(E)-3-(4-Hydroxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-4,4a,5,6-tetrahydro-4aalpha-hydroxy-5beta-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one C25H28O12 HDCDXJNXZKWABL-KHQKZOISSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O InChI=1S/C25H28O12/c1-2-15-23(34-12-16-22(31)33-10-9-25(15,16)32)37-24-20(30)19(29)21(17(11-26)35-24)36-18(28)8-5-13-3-6-14(27)7-4-13/h2-8,12,15,17,19-21,23-24,26-27,29-30,32H,1,9-11H2/b8-5+/t15-,17+,19+,20+,21+,23-,24-,25+/m0/s1 [(2R,3S,4R,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 520.16 101394761 BXGC0029092 4-Hydroxy-6-(4-Hydroxyphenyl)-2-(2-Hydroxypropan-2-Yl)-9-(3-Methylbut-2-Enyl)Furo[3,2-G]Chromen-5-One C25H24O6 ZJPXKVGTXCAVOR-UHFFFAOYSA-N CC(=CCc1c2occ(c(=O)c2c(c2c1oc(c2)C(O)(C)C)O)c1ccc(cc1)O)C InChI=1S/C25H24O6/c1-13(2)5-10-16-23-17(11-19(31-23)25(3,4)29)21(27)20-22(28)18(12-30-24(16)20)14-6-8-15(26)9-7-14/h5-9,11-12,26-27,29H,10H2,1-4H3 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-5-one 420.16 25209719 CHEMBL559517 BXGC0029093 Nardoeudesmol B C15H24O2 BUOBNMBIUOBBCC-FAAHXZRKSA-N CC(=C)[C@@H]1CC[C@@]2(C(=C(C)C[C@@H]([C@H]2O)O)C1)C InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h11,13-14,16-17H,1,5-8H2,2-4H3/t11-,13+,14-,15-/m1/s1 (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol 236.18 102496245 BXGC0029094 3beta-Hydroxy-27-norolean-13-en-28-oic acid ethyl ester C31H50O3 GKQZXBSVYRXUOV-MMOXWZNWSA-N CCOC(=O)[C@]12CCC3=C([C@@H]2CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C31H50O3/c1-8-34-26(33)31-16-11-21-20(22(31)19-27(2,3)17-18-31)9-10-24-29(21,6)14-12-23-28(4,5)25(32)13-15-30(23,24)7/h22-25,32H,8-19H2,1-7H3/t22-,23-,24-,25-,29-,30-,31+/m0/s1 ethyl (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate 470.38 101682287 BXGC0029095 Isocudraniaxanthone B C19H18O6 PELOBHLTYBBGDO-UHFFFAOYSA-N COc1cc(O)c2c(c1C(C=C)(C)C)oc1c(c2=O)ccc(c1O)O InChI=1S/C19H18O6/c1-5-19(2,3)14-12(24-4)8-11(21)13-15(22)9-6-7-10(20)16(23)17(9)25-18(13)14/h5-8,20-21,23H,1H2,2-4H3 1,5,6-trihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one 342.11 10831150 50175014 CHEMBL199304 BXGC0029096 N-Formyl-4-hydroxybenzamide C8H7NO3 YFJMDGACSCLRLN-UHFFFAOYSA-N OC=NC(=O)c1ccc(cc1)O InChI=1S/C8H7NO3/c10-5-9-8(12)6-1-3-7(11)4-2-6/h1-5,11H,(H,9,10,12) N-formyl-4-hydroxybenzamide 165.04 71370414 BXGC0029097 CCRIS 3820 C20H21NO4 NZCXSMMAVUXISH-UHFFFAOYSA-N COc1ccc2c(c1)c1c(OC)c(OC)cc3c1C(C2=O)N(C)CC3 InChI=1S/C20H21NO4/c1-21-8-7-11-9-15(24-3)20(25-4)17-14-10-12(23-2)5-6-13(14)19(22)18(21)16(11)17/h5-6,9-10,18H,7-8H2,1-4H3 1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-7-one 339.15 155431 BXGC0029098 n.a C55H66O30 BGQQTHMLLDFEBR-GLPBEYGHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)COC(=O)C)O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C55H66O30/c1-25(58)74-22-36-41(65)44(68)46(70)53(78-36)81-48-47(80-39(63)17-13-28-11-15-31(61)33(19-28)73-4)37(23-75-26(2)59)79-54(49(48)82-52-45(69)43(67)40(64)34(20-56)77-52)85-55(24-76-38(62)16-12-27-10-14-30(60)32(18-27)72-3)50(42(66)35(21-57 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 1206.36 10351366 BXGC0029099 STILBOSTEMIN E C16H18O4 RSTDNUBRTQLVBF-UHFFFAOYSA-N COc1cc(CCc2cccc(c2OC)O)cc(c1)O InChI=1S/C16H18O4/c1-19-14-9-11(8-13(17)10-14)6-7-12-4-3-5-15(18)16(12)20-2/h3-5,8-10,17-18H,6-7H2,1-2H3 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol 274.12 642896 CHEMBL464236 BXGC0029100 Neoandrographolide C26H40O8 YGCYRQKJYWQXHG-GQBKZCKISA-N OC[C@H]1OC(OC[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24?,25+,26+/m1/s1 4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 480.27 45358137 CHEMBL1951640 BXGC0029101 n.a C22H22O11 OCCFBKKDYQITFW-UFGFRKJLSA-N COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-13(30-2)11(24)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 462.12 76317498 CHEMBL3109437 BXGC0029102 dihydrocudraflavone B C25H26O6 QLIUUAVXEZLWRV-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)c1c(c2)OC(CC1)(C)C)c1ccc(cc1O)O)C InChI=1S/C25H26O6/c1-13(2)5-7-17-23(29)21-20(30-24(17)15-8-6-14(26)11-18(15)27)12-19-16(22(21)28)9-10-25(3,4)31-19/h5-6,8,11-12,26-28H,7,9-10H2,1-4H3 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-g]chromen-6-one 422.17 392451 CHEMBL485977 BXGC0029103 Macaflavanone E C30H34O6 FNYVZBJCIHYCGC-SBJKVECMSA-N CC(=C/C=C/[C@]1(C)CCc2c(O1)c(O)ccc2[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C InChI=1S/C30H34O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h6-8,10-11,13,15,25,31-32,34H,9,12,14,16H2,1-5H3/b13-6+/t25-,30+/m0/s1 (2S)-5,7-dihydroxy-2-[(2S)-8-hydroxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 490.24 25155334 CHEMBL574992 BXGC0029104 NERVONIN H C24H36O7 IGTOQFPPVHITJK-KNGCFTRFSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](O)C[C@@H](C([C@H]1C[C@@H]3OC(=O)C)(C)C)O)[C@@H](C2=C)O InChI=1S/C24H36O7/c1-11-14-7-15(30-12(2)25)20-23(6)16(22(4,5)17(27)9-18(23)28)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m1/s1 436.25 24861906 CHEMBL466556 BXGC0029105 retene C18H18 NXLOLUFNDSBYTP-UHFFFAOYSA-N CC(c1ccc2c(c1)ccc1c2cccc1C)C InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3 1-methyl-7-propan-2-ylphenanthrene 234.14 10222 BXGC0029106 Akebiasaponin D C47H76O18 CCRXMHCQWYVXTE-WJUHSGQWSA-N OC[C@H]1OC(OC[C@H]2O[C@@H](OC(=O)C34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)OC5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a 928.5 118705380 BXGC0029107 Pinowiltin C20H28O5 XJXDJAQAAAVDCT-RHOFUAETSA-N C=C[C@@]1(C)CC[C@]2(C(=C1)[C@@H](O)[C@@]1([C@@H]3[C@@]2(CCCC3(C)C)C(=O)O1)O)O InChI=1S/C20H28O5/c1-5-17(4)9-10-19(23)12(11-17)13(21)20(24)14-16(2,3)7-6-8-18(14,19)15(22)25-20/h5,11,13-14,21,23-24H,1,6-10H2,2-4H3/t13-,14+,17+,18+,19-,20-/m1/s1 348.19 57396736 CHEMBL1934131 BXGC0029108 LETHEDOSIDE A C24H26O11 VCKHKFVWKVWGMH-HSQINTTRSA-N OCC1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2ccc(c(c2)OC)OC)C([C@H]([C@@H]1O)O)O InChI=1S/C24H26O11/c1-30-12-7-17-20(18(8-12)34-24-23(29)22(28)21(27)19(10-25)35-24)13(26)9-15(33-17)11-4-5-14(31-2)16(6-11)32-3/h4-9,19,21-25,27-29H,10H2,1-3H3/t19?,21-,22+,23?,24-/m1/s1 2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 490.15 44258392 BXGC0029109 (+)-Miliusane Xviii C19H28O5 LRHXPNHCPURRDF-OROLVADBSA-N COC(=O)C[C@]1(C[C@H](O)C=CC1=O)[C@@H](/C=C(/CCC=C(C)C)\C)O InChI=1S/C19H28O5/c1-13(2)6-5-7-14(3)10-17(22)19(12-18(23)24-4)11-15(20)8-9-16(19)21/h6,8-10,15,17,20,22H,5,7,11-12H2,1-4H3/b14-10+/t15-,17-,19+/m1/s1 methyl 2-[(1R,5S)-5-hydroxy-1-[(1R,2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]acetate 336.19 44406789 CHEMBL2448545 BXGC0029110 silydianin C25H22O10 CYGIJEJDYJOUAN-OYJDPCAXSA-N COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@]3([C@@H]2C(=C[C@@H]1C3=O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O)O InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13+,18-,20+,22-,23+,25-/m0/s1 482.12 24721272 BXGC0029111 alliin C6H11NO3S XUHLIQGRKRUKPH-DYEAUMGKSA-N N[C@H](C(=O)O)C[S@@](=O)CC=C InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 (2R)-2-azaniumyl-3-[(S)-prop-2-enylsulfinyl]propanoate 177.05 9576089 CHEMBL2048655 BXGC0029112 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-UCTPIWQVSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@]13[C@]4([C@@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9-,10+,11+,15+,17+,18+,19-,20+/m1/s1 424.14 101599976 BXGC0029113 (E)-3-IODOACRYLIC ACID C3H3IO2 IBFDLVHJHUMSAC-OWOJBTEDSA-N OC(=O)/C=C/I InChI=1S/C3H3IO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+ (E)-3-iodoprop-2-enoic acid 197.92 638126 BXGC0029114 n.a C37H60O11 ZRFXBWYDLDSWMT-ONZOMLGJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC)O)C)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C37H60O11/c1-32(2)12-13-37(31(45)46-7)20(14-32)19-8-9-24-33(3)15-21(40)29(48-30-28(44)27(43)26(42)22(17-38)47-30)34(4,18-39)23(33)10-11-35(24,5)36(19,6)16-25(37)41/h8,20-30,38-44H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,27+,28+,29-,30-,33-,34+, 680.41 BXGC0029115 3beta-[4-O-(beta-D-Glucopyranosyl)-3-O-methyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyloxy]-8,14-epoxy-5beta,14beta-carda-20(22)-enolide C36H54O12 CIZSXZUKRRWNOP-NCCHFIKYSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H54O12/c1-18-31(47-32-30(41)29(40)28(39)24(16-37)46-32)23(42-4)15-27(44-18)45-21-6-9-33(2)20(14-21)5-11-35-25(33)8-10-34(3)22(7-12-36(34,35)48-35)19-13-26(38)43-17-19/h13,18,20-25,27-32,37,39-41H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23-,24-,25- 678.36 102484064 BXGC0029116 Cixiophiopogon A C44H70O18 XEMVQWDHRXAQNR-YVEJFGEMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@@]4(O)C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C44H70O18/c1-19-8-13-43(56-17-19)21(3)44(54)28(62-43)15-42(53)25-7-6-22-14-23(9-11-40(22,4)24(25)10-12-41(42,44)5)58-39-36(61-38-34(52)32(50)29(47)20(2)57-38)35(31(49)27(16-45)59-39)60-37-33(51)30(48)26(46)18-55-37/h6,19-21,23-39,45-54H,7-18H2,1- 886.46 102004869 BXGC0029117 L-Phenylalaninosecologanin C26H35NO11 IEDHINQMIRRVDA-DBXUSRIBSA-N C=C[C@H]1[C@@H](OC=C([C@H]1CCN[C@H](C(=O)O)Cc1ccccc1)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H35NO11/c1-3-15-16(9-10-27-18(23(32)33)11-14-7-5-4-6-8-14)17(24(34)35-2)13-36-25(15)38-26-22(31)21(30)20(29)19(12-28)37-26/h3-8,13,15-16,18-22,25-31H,1,9-12H2,2H3,(H,32,33)/t15-,16+,18+,19-,20-,21+,22-,25+,26+/m1/s1 (2S)-2-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethylamino]-3-phenylpropanoic acid 537.22 101189142 BXGC0029118 n.a C15H27NO5 DLNWZIVYKQXLTN-PLPKTUSISA-N CC([C@@](C(=O)OC[C@@H]1CCN2(=O)[C@@H]1CCC2)([C@@H](O)C)O)C InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12-,13+,15-,16+/m0/s1 301.19 BXGC0029119 Cedrusin C19H22O6 PKORXOLYTWDULG-KBXCAEBGSA-N OCCCc1cc2c(c(c1)O)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C19H22O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18+/m0/s1 (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol 346.14 11210164 CHEMBL3358859 BXGC0029120 n.a C15H19ClO RYCMNZMJYZRUAM-MAWAYBCLSA-N CC=C[C@H]1CC=CC[C@H]([C@H](O1)C/C=C\C#C)Cl InChI=1S/C15H19ClO/c1-3-5-6-12-15-14(16)11-8-7-10-13(17-15)9-4-2/h1,4-9,13-15H,10-12H2,2H3/b6-5-,8-7?,9-4?/t13-,14+,15+/m0/s1 250.11 BXGC0029121 ACMC-20mp2i C25H37NO PNTAWDRGJFZGEL-UHFFFAOYSA-N CCCCC=CCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C25H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h6-7,16-17,19-21H,3-5,8-15,18H2,1-2H3 1-methyl-2-pentadec-10-enylquinolin-4-one 367.29 6325680 BXGC0029122 n.a C15H23Br2ClO XHGHPMZGEBNXLW-JIGBKUHMSA-N Br[C@H]1C[C@]2(CC[C@]1(C)Cl)C(C)(C)[C@H](Br)C[C@@H]1[C@@]2(C)O1 InChI=1S/C15H23Br2ClO/c1-12(2)9(16)7-11-14(4,19-11)15(12)6-5-13(3,18)10(17)8-15/h9-11H,5-8H2,1-4H3/t9-,10+,11-,13+,14-,15-/m1/s1 (1R,1'S,2'S,3R,5R,6S)-2',3-dibromo-1'-chloro-1',4,4,6-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-5,4'-cyclohexane] 411.98 21634305 BXGC0029123 8-Prenylapigenin C20H18O5 MEHHCBRCXIDGKZ-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)C InChI=1S/C20H18O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 338.12 10246505 50240972 CHEMBL371562 BXGC0029124 2-Isopropylidene-3-methylhexa-3,5-dienal C10H14O NIEPGDUXTWPJLS-RMKNXTFCSA-N C=C/C=C(/C(=C(C)C)C=O)\C InChI=1S/C10H14O/c1-5-6-9(4)10(7-11)8(2)3/h5-7H,1H2,2-4H3/b9-6+ (3E)-3-methyl-2-propan-2-ylidenehexa-3,5-dienal 150.1 5368460 BXGC0029125 Sanggenol O C25H24O6 NJVSYIMNJLJFLD-IBGZPJMESA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc2C=CC(Oc2c2c1OC(C)(C)C=C2)(C)C InChI=1S/C25H24O6/c1-24(2)7-5-13-9-16(23-15(22(13)30-24)6-8-25(3,4)31-23)19-12-18(28)21-17(27)10-14(26)11-20(21)29-19/h5-11,19,26-27H,12H2,1-4H3/t19-/m0/s1 (2S)-5,7-dihydroxy-2-(2,2,8,8-tetramethylpyrano[2,3-f]chromen-6-yl)-2,3-dihydrochromen-4-one 420.16 42608050 BXGC0029126 LAPPAOL B C31H34O9 KNSPNZVXPUCWMJ-WHNHDLKRSA-N COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc2c1O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1 (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one 550.22 46173977 BXGC0029127 dauricine C38H44N2O6 AQASRZOCERRGBL-IADGFXSZSA-N COc1cc2c(cc1OC)CCN(C2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)C InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31?,32-/m1/s1 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenol 624.32 45358120 BXGC0029128 Korseveramine C27H45NO3 NQGYOUYEGZOZBN-RJWKBHNSSA-N O[C@@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@@]1(O)CC[C@H]1[C@H]2CN2C[C@H](C)CC[C@H]2C1C)C InChI=1S/C27H45NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-25,29-31H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20+,21+,22-,23-,24+,25+,26-,27+/m1/s1 431.34 101316984 BXGC0029129 Cuneataside B C14H18O8 CTVFMNLFBWRHJH-QQOHENMQSA-N OC[C@H]1O[C@H]2OC[C@H](O[C@@H]2[C@H]([C@@H]1O)O)c1ccc(c(c1)O)O InChI=1S/C14H18O8/c15-4-9-11(18)12(19)13-14(22-9)20-5-10(21-13)6-1-2-7(16)8(17)3-6/h1-3,9-19H,4-5H2/t9-,10+,11-,12+,13-,14-/m1/s1 (2R,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol 314.1 11688229 BXGC0029130 Imperialine C27H43NO3 IQDIERHFZVCNRZ-LRCDAWNTSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1 429.32 442977 CHEMBL1623724 BXGC0029131 beta-Pinene oxide C10H16O OUXAABAEPHHZPC-UHFFFAOYSA-N CC1(C)C2CCC3(C1C2)CO3 InChI=1S/C10H16O/c1-9(2)7-3-4-10(6-11-10)8(9)5-7/h7-8H,3-6H2,1-2H3 6,6-dimethylspiro[bicyclo[3.1.1]heptane-4,2'-oxirane] 152.12 93046 BXGC0029132 torilin C22H32O5 IQWVFAXBJQKUDH-TXCQZRSTSA-N C/C=C(\C(=O)O[C@@H]1C[C@H](C)[C@@H]2C(=C(C(=O)C2)C)C[C@@H]1C(OC(=O)C)(C)C)/C InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1 [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate 376.22 6450226 BXGC0029133 2-(4-Hydroxyphenyl)-5-hydroxy-3-(6-O-acetyl-2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyloxy)-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one C35H42O22 DQCLINUMJUZKAR-KTFYOARCSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)COC(=O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3/t1 [(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate 814.22 101158756 BXGC0029134 2alpha,3beta,11alpha,19alpha-Tetrahydroxyurs-12-en-28-oic acid C30H48O6 CTDCUSBLTVYJJM-MRJNRIDWSA-N O[C@@H]1C=C2[C@@H]3[C@](C)(O)[C@H](C)CC[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)C[C@@H](O)[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O InChI=1S/C30H48O6/c1-16-8-11-30(24(34)35)13-12-27(5)17(21(30)29(16,7)36)14-18(31)22-26(4)15-19(32)23(33)25(2,3)20(26)9-10-28(22,27)6/h14,16,18-23,31-33,36H,8-13,15H2,1-7H3,(H,34,35)/t16-,18-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aS,13R,14bS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 101615130 BXGC0029135 n.a C34H46O16 ASHBUMOFZXVPPC-MEYHOQSLSA-N OC[C@@H]1O[C@H](OC2=C[C@]3(C)[C@H]([C@@H](C2=O)C)C[C@H]2[C@@]45[C@H]3[C@@H](O)[C@H](O)[C@]([C@H]5[C@@H](C(=O)O2)OC(=O)/C=C(/C(C)C)\C)(OC4)C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/b13-7+/t14-,15-,17-,1 710.28 BXGC0029136 Hordatine A C28H38N8O4 KVYNYRIOAYQBFK-ODMAYWLASA-N NC(=N)NCCCCN=C(/C=C/c1ccc2c(c1)[C@@H](C(=NCCCCNC(=N)N)O)[C@@H](O2)c1ccc(cc1)O)O InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m1/s1 (2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide 550.3 5281113 CHEMBL566278 BXGC0029137 Isovallesiachotamine C21H22N2O3 NTVLUSJWJRSPSM-AHHXMMTISA-N COC(=O)C1=CN2CCc3c([C@@H]2C[C@H]1/C(=C/C)/C=O)[nH]c1c3cccc1 InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3+/t16-,19-/m0/s1 methyl (2S,12bS)-2-[(Z)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate 350.16 6442678 CHEMBL449796 BXGC0029138 withalongolide F C27H36O4 IBYXDWNHLOGYIN-OSVRZWSTSA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=C2)C InChI=1S/C27H36O4/c1-15-13-23(31-25(30)19(15)14-28)16(2)20-8-9-21-18-7-5-17-6-10-24(29)27(17,4)22(18)11-12-26(20,21)3/h5-6,10,16,18,20-23,28H,7-9,11-14H2,1-4H3/t16-,18-,20+,21-,22-,23+,26+,27-/m0/s1 424.26 56926117 CHEMBL1934458 BXGC0029139 Berneuxia saponin A C59H94O26 BSTIFOMKFZNLER-XLNDVSOUSA-N OCC1O[C@@H](OC2C(O[C@@H](C([C@@H]2OC2O[C@H](CO)[C@@H]([C@@H](C2O)OC2OC(C)[C@@H](C(C2O)O)O)O)O)C(=O)O)OC2CCC3([C@H](C2(C)C)CCC2([C@@H]3CC=C3[C@@]2(C)C[C@H](C2(C3CC(C)(C)C([C@@H]2O)OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H](C([C@@H]1O)O)O InChI=1S/C59H94O26/c1-11-23(2)49(76)85-47-46(73)59(22-62)26(18-54(47,4)5)25-12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,9)58(25,10)19-31(59)63)80-53-45(84-51-39(70)37(68)34(65)27(20-60)78-51)43(40(71)44(83-53)48(74)75)82-52-41(72)42(35(66)28(21-61)79- (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(5R)-3,4,5 1218.6 5315171 BXGC0029140 Gypenoside XXI C41H70O13 IXEOEFBIJPVHES-RXBMYJGVSA-N OC/C(=C/CCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CCC(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)/C InChI=1S/C41H70O13/c1-21(18-42)9-8-13-41(7,54-36-34(50)32(48)31(47)25(53-36)20-52-35-33(49)30(46)24(44)19-51-35)22-10-15-40(6)29(22)23(43)17-27-38(4)14-12-28(45)37(2,3)26(38)11-16-39(27,40)5/h9,22-36,42-50H,8,10-20H2,1-7H3/b21-9+/t22?,23?,24-,25-,26?,27?, (2S,3R,4S,5S,6R)-2-[(E)-2-(3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-7-hydroxy-6-methylhept-5-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 770.48 11968570 BXGC0029141 n.a C24H24O11 PHHUKAWWGOZQSD-XJUGCWAMSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O InChI=1S/C24H24O11/c1-11(26)32-23-21(29)19(10-25)35-24(22(23)30)33-14-7-15(27)20-16(28)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-25,27,29-30H,10H2,1-2H3/t19-,21-,22-,23+,24-/m1/s1 488.13 BXGC0029142 n.a C42H40O8 RPVZMUGANNMZGT-OZVLZUDLSA-N O=C(c1c(O)c(C)c2c3c1OC(C)(C)C[C@H]3[C@H]1[C@@H](O2)c2c(O)c(C)c(c(c2OC1(C)C)C(=O)/C=C/c1ccccc1)O)/C=C/c1ccccc1 InChI=1S/C42H40O8/c1-22-34(45)30(27(43)19-17-24-13-9-7-10-14-24)39-32(35(22)46)40-33(42(5,6)50-39)26-21-41(3,4)49-38-29(26)37(48-40)23(2)36(47)31(38)28(44)20-18-25-15-11-8-12-16-25/h7-20,26,33,40,45-47H,21H2,1-6H3/b19-17+,20-18+/t26-,33+,40+/m1/s1 672.27 BXGC0029143 (Z)-Methyl jasmonate C12H18O3 LQBORWCRYHAYHJ-OOMSKYPHSA-N CC/C=C\C[C@H]1C(=O)CC[C@@H]1C(=O)OC InChI=1S/C12H18O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h4-5,9-10H,3,6-8H2,1-2H3/b5-4-/t9-,10+/m1/s1 methyl (1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate 210.13 6430765 BXGC0029144 (5alpha,9alpha,10beta,16S)-16,17-Dihydroxykaurane-3-one C20H32O3 MPDUJZZNNBJFAB-UZPSGNAWSA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14+,15-,18+,19+,20-/m1/s1 320.24 101244149 BXGC0029145 Taraxerone C30H48O DBCAVZSSFGIHQZ-YLAYQGCQSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1 (4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one 424.37 92785 50275506 CHEMBL519077 BXGC0029146 Betonyoside B C30H38O16 VGOZKGCKBLEHMS-OBJIMVFSSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@@H](c3ccc(c(c3)O)O)O)[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)ccc1O InChI=1S/C30H38O16/c1-13-23(36)25(38)26(39)30(44-13)46-28-24(37)21(12-42-22(35)8-4-14-3-6-17(32)20(9-14)41-2)45-29(27(28)40)43-11-19(34)15-5-7-16(31)18(33)10-15/h3-10,13,19,21,23-34,36-40H,11-12H2,1-2H3/b8-4+/t13-,19-,21+,23-,24+,25+,26+,27+,28-,29+,30-/m [(2R,3R,4S,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 654.22 102000761 BXGC0029147 10-desacetyltaxuyunnanin C C26H38O7 RAKDXBHPGCOTQG-SFPMZPPXSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)O)C1(C)C)C)C InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 462.26 5460449 CHEMBL245979 BXGC0029148 Gitoxigenin C23H34O5 PVAMXWLZJKTXFW-VQMOFDJESA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 390.24 348482 225705 CHEMBL464658 BXGC0029149 (1alpha,2beta,5alpha,8alpha,10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide C15H18O4 QKIQAUSGMKJYFS-CWFCOSEVSA-N CC1=C2C[C@H]3C(=C[C@H]([C@]43[C@@](C[C@@H]2OC1=O)(O4)C)O)C InChI=1S/C15H18O4/c1-7-4-12(16)15-10(7)5-9-8(2)13(17)18-11(9)6-14(15,3)19-15/h4,10-12,16H,5-6H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1 262.12 11299991 50259851 CHEMBL501119 BXGC0029150 Lobechinenoid A C29H33NO7 QGCSPPKMXOJFEM-RXYILKCJSA-N COc1cc(CC[C@@H]2NCCc3c2cc(OC)c(c3)O)cc2c1O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C29H33NO7/c1-34-25-13-18(5-7-23(25)32)28-21(15-31)20-10-16(11-27(36-3)29(20)37-28)4-6-22-19-14-26(35-2)24(33)12-17(19)8-9-30-22/h5,7,10-14,21-22,28,30-33H,4,6,8-9,15H2,1-3H3/t21-,22-,28+/m0/s1 (1S)-1-[2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol 507.23 102113527 BXGC0029151 n.a C15H9ClO5 SYRXHMXKMCEVOP-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)Cl InChI=1S/C15H9ClO5/c16-13-10(18)5-11-12(15(13)20)14(19)9(6-21-11)7-1-3-8(17)4-2-7/h1-6,17-18,20H 6-chloro-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one 304.01 117846410 BXGC0029152 7,11-Dehydromatrine C15H22N2O CDDHEMJXKBELBO-UHFFFAOYSA-N O=C1CCCC2=C3C4C(CN12)CCCN4CCC3 InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11,15H,1-10H2 246.17 5316459 BXGC0029153 n.a C15H24O3 VYIREGMADMJLEN-QXGOTDITSA-N C=C[C@](CC/C=C(/C(=O)/C=C/C(O)(C)C)\C)(O)C InChI=1S/C15H24O3/c1-6-15(5,18)10-7-8-12(2)13(16)9-11-14(3,4)17/h6,8-9,11,17-18H,1,7,10H2,2-5H3/b11-9+,12-8+/t15-/m1/s1 252.17 BXGC0029154 Thalfinine C39H42N2O8 VVTMSPVWECSHQM-VMPREFPWSA-N COc1cc2[C@@H]3Cc4ccc(c(c4)Oc4cc(C[C@H]5c6c(Oc(c1OC)c2CCN3C)c1OCOc1c(c6CCN5C)OC)ccc4)OC InChI=1S/C39H42N2O8/c1-40-14-12-25-27-20-32(43-4)36(45-6)35(25)49-37-33-26(34(44-5)38-39(37)47-21-46-38)13-15-41(2)29(33)18-22-8-7-9-24(16-22)48-31-19-23(17-28(27)40)10-11-30(31)42-3/h7-11,16,19-20,28-29H,12-15,17-18,21H2,1-6H3/t28-,29-/m0/s1 666.29 5321901 BXGC0029155 schisandrol A C24H32O7 YEFOAORQXAOVJQ-RKNYENMMSA-N COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)C[C@@H]([C@](C2)(C)O)C InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24+/m0/s1 432.21 11102092 CHEMBL1669433 BXGC0029156 linderalactone C15H16O3 LWCKQMHMTSRRAA-VVOKDJNJSA-N C/C/1=C/CCC2=C[C@H](c3c(C1)occ3C)OC2=O InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/b9-4-/t13-/m1/s1 244.11 12311262 BXGC0029157 ACHYRODIMER E C40H44O18 QSUGKMAXQFCARZ-SCOSRVKCSA-N COc1cc(=O)oc(c1)[C@@H]1[C@@H](c2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]2[C@@]1(/C=C/c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C=C2OC InChI=1S/C40H44O18/c1-51-22-13-24(55-27(43)14-22)31-29(19-5-9-21(10-6-19)54-39-37(50)35(48)33(46)26(17-42)57-39)30-23(52-2)15-28(44)58-40(30,31)12-11-18-3-7-20(8-4-18)53-38-36(49)34(47)32(45)25(16-41)56-38/h3-15,25-26,29-39,41-42,45-50H,16-17H2,1-2H3/b12- (1S,6R,7S,8S)-2-methoxy-7-(4-methoxy-6-oxopyran-2-yl)-8-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(E)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]-5-oxabicyclo[4.2.0]oct-2-en-4- 812.25 11400179 CHEMBL526382 BXGC0029158 Japonicone H C32H42O8 ONCYQXIOISDYLX-KJLKIAKKSA-N OCCC[C@@H](C1=C[C@H]2[C@@H](C[C@]1(C)O)OC(=O)[C@]12C[C@]23C([C@@H]1C(=C3C[C@H]1[C@H](C[C@@H]2C)OC(=O)C1=C)C)OC(=O)C)C InChI=1S/C32H42O8/c1-15(8-7-9-33)21-12-23-25(13-30(21,6)37)40-29(36)32(23)14-31-16(2)10-24-20(17(3)28(35)39-24)11-22(31)18(4)26(32)27(31)38-19(5)34/h12,15-16,20,23-27,33,37H,3,7-11,13-14H2,1-2,4-6H3/t15-,16-,20+,23-,24-,25+,26-,27?,30-,31-,32-/m0/s1 554.29 102106319 BXGC0029159 Isoacolamone C15H24O OUIUORSUNABXEN-RMTCENKZSA-N CC1=CCC[C@]2(C1C(=O)[C@@H](CC2)C(C)C)C InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13?,15+/m0/s1 (2S,4aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one 220.18 5318492 BXGC0029160 Cudraxanthone C C24H26O6 ZTYHIXDBHBLOBX-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)c(c(cc1O)O)C(C=C)(C)C InChI=1S/C24H26O6/c1-7-24(4,5)20-15(26)10-14(25)19-21(28)18-13(9-8-12(2)3)22(29-6)16(27)11-17(18)30-23(19)20/h7-8,10-11,25-27H,1,9H2,2-6H3 3,6,8-trihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one 410.17 44405862 50175017 CHEMBL200429 BXGC0029161 (S)-(-)-2-Methylbutylamine C5H13N VJROPLWGFCORRM-YFKPBYRVSA-N CC[C@@H](CN)C InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3/t5-/m0/s1 (2S)-2-methylbutan-1-amine 87.1 2724272 BXGC0029162 n.a C15H20O6 QMZMARJPDZSGFF-UHFFFAOYSA-N O=C1CC23C(O1)(C)CCC3(O)C1(C(C2O)(C)C(=O)OC1)C InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3 296.13 BXGC0029163 n.a C17H23NO BILULZPLQWTTIT-PDPRDVLJSA-N CC[C@@H](CN=C(/C=C/C=C\CCC#CC#CC)O)C InChI=1S/C17H23NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)/b12-11-,14-13+/t16-/m0/s1 257.18 BXGC0029164 n.a C26H36O5 BGVIOMRWMNDQCQ-LZLNYOMDSA-N CCCC(=O)OC/C/1=C\CCc2coc(c2)C/C(=C/C[C@@H](CC1)C(=C)COC(=O)C)/C InChI=1S/C26H36O5/c1-5-7-26(28)31-17-22-8-6-9-23-15-25(30-18-23)14-19(2)10-12-24(13-11-22)20(3)16-29-21(4)27/h8,10,15,18,24H,3,5-7,9,11-14,16-17H2,1-2,4H3/b19-10+,22-8-/t24-/m0/s1 428.26 BXGC0029165 5-O-Methylmarcanine D C15H11NO4 AMXHYKPAYOGDPO-UHFFFAOYSA-N COc1cccc2c1C(=O)c1c(C2=O)nc(cc1C)O InChI=1S/C15H11NO4/c1-7-6-10(17)16-13-11(7)15(19)12-8(14(13)18)4-3-5-9(12)20-2/h3-6H,1-2H3,(H,16,17) 6-methoxy-4-methyl-1H-benzo[g]quinoline-2,5,10-trione 269.07 49831442 50328695 CHEMBL1269160 BXGC0029166 Tenuifoliose I C59H72O33 WMPYSYJGLDWELZ-BMZTZIJHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)C)OC(=O)/C=C/c2ccc(cc2)O)COC(=O)C)O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]( InChI=1S/C59H72O33/c1-26(64)79-24-37-49(86-39(69)19-13-29-10-16-32(67)17-11-29)51(88-57-47(77)50(48(81-27(2)65)36(23-63)84-57)87-55-45(75)43(73)40(70)33(20-60)82-55)52(89-56-46(76)44(74)41(71)34(21-61)83-56)58(85-37)92-59(25-80-38(68)18-12-28-8-14-31(66)1 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5R,6R)-5-acetyloxy-3-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S, 1308.4 6326144 BXGC0029167 2-Hydroxy-3-methoxystrychnine C22H24N2O4 COPZUYPRDIGNPJ-UUILKARUSA-N OC/C=C/1\CN2CCC32CC1C1=CCC(=O)N2C1C3c1c2cc(c(c1)O)OC InChI=1S/C22H24N2O4/c1-28-18-9-16-14(8-17(18)26)20-21-13(2-3-19(27)24(16)21)15-10-22(20)5-6-23(22)11-12(15)4-7-25/h2,4,8-9,15,20-21,25-26H,3,5-7,10-11H2,1H3/b12-4+ 380.17 5318279 BXGC0029168 1,5,7-Trimethoxyphenanthrene-2,6-Diol C17H16O5 LLRLPRUFUGWYOL-UHFFFAOYSA-N COc1cc2ccc3c(c2c(c1O)OC)ccc(c3OC)O InChI=1S/C17H16O5/c1-20-13-8-9-4-5-11-10(6-7-12(18)16(11)21-2)14(9)17(22-3)15(13)19/h4-8,18-19H,1-3H3 1,5,7-trimethoxyphenanthrene-2,6-diol 300.1 11779542 CHEMBL469491 BXGC0029169 8-methyldecanoic acid C11H22O2 WGKCPRZDCLXOIQ-UHFFFAOYSA-N CCC(CCCCCCC(=O)O)C InChI=1S/C11H22O2/c1-3-10(2)8-6-4-5-7-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13) 8-methyldecanoic acid 186.16 21813 BXGC0029170 n.a C38H52O16 USPJZXFXCUYTIH-GISQXIDMSA-N OC[C@@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2C(=O)C[C@@H]3[C@]2(C)[C@@H](OC(=O)C)C[C@H]2[C@H]3[C@@H]3O[C@@H]3[C@@]3([C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H52O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-19,21-33,35,39,43-45,47H,7-12H2,1-6H3/t14-,18+,19+, 764.33 BXGC0029171 Puqienine E C28H43NO3 IBEOCWMHXLQQTF-WQRLSCOYSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C=C1[C@@H]2CC2=C1CC[C@@H]([C@@H]2C)[C@H]([C@H]1N(C)C[C@@H](C[C@H]1O)C)C)C InChI=1S/C28H43NO3/c1-15-10-26(32)27(29(5)14-15)17(3)19-6-7-20-21(16(19)2)12-23-22(20)13-25(31)24-11-18(30)8-9-28(23,24)4/h13,15-19,23-24,26-27,30,32H,6-12,14H2,1-5H3/t15-,16+,17-,18+,19+,23+,24-,26-,27-,28-/m1/s1 (3S,4aS,9S,10S,11aR,11bR)-3-hydroxy-9-[(1R)-1-[(2R,3R,5R)-3-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,11b-dimethyl-2,3,4,4a,7,8,9,10,11,11a-decahydro-1H-benzo[a]fluoren-5-one 441.32 101400592 BXGC0029172 ZOOANEMONIN C7H10N2O2 CTFKNZVGQKKLAP-UHFFFAOYSA-N [O-]C(=O)Cc1c[n+](cn1C)C InChI=1S/C7H10N2O2/c1-8-4-6(3-7(10)11)9(2)5-8/h4-5H,3H2,1-2H3 2-(1,3-dimethylimidazol-1-ium-4-yl)acetate 154.07 12184487 BXGC0029173 Irisoquin B C24H40O4 STQOAAWJAVRLBL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C24H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)21(25)19-22(28-2)24(20)27/h19,26H,3-18H2,1-2H3 3-heptadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione 392.29 5318478 BXGC0029174 ginsenoside Rc C53H90O22 JDCPEKQWFDWQLI-LUQKBWBOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H]([C@@H]([C@H]3O)O)CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)7 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pe 1078.59 12855889 CHEMBL451702 BXGC0029175 n.a C30H50O2 AVYOVEVSADSTFE-IZOCJWHRSA-N C=C([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CCCC(O)(C)C InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h21-24,31-32H,1,8-19H2,2-7H3/t21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 442.38 BXGC0029176 n.a C15H24O4 KIKKXDGMUYGHQT-CSIFZYERSA-N OC[C@]1(/C=C/[C@@H](C(C)C)CCC(=O)C)CCC(=O)O1 InChI=1S/C15H24O4/c1-11(2)13(5-4-12(3)17)6-8-15(10-16)9-7-14(18)19-15/h6,8,11,13,16H,4-5,7,9-10H2,1-3H3/b8-6+/t13-,15-/m0/s1 268.17 BXGC0029177 n.a C40H50O12 FNVZLPATTUHFSQ-XMTGFYARSA-N O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@H]5[C@@H]4[C@](CC[C@@H]1OC3=O)(C)CO5)C1=C2CC[C@]2(O1)[C@@H]1CC[C@@H]3[C@](C2=O)(C1)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C([C@H](C1)O)(C)C)O InChI=1S/C40H50O12/c1-34(2)22(42)11-24-38(15-47-29(43)26(34)38)21-5-4-18-13-36(21,32(45)51-24)31(44)40(18)9-6-19-17-10-20(41)25-37(12-17,28(19)52-40)33(46)50-23-7-8-35(3)14-48-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-43H,4-16H2,1-3H3/t17-,18-,20-, 722.33 44557720 BXGC0029178 Z,Z,Z-4,6,9-Nonadecatriene C19H34 NGBDUKKBGSGZKF-FVRZMWRVSA-N CCCCCCCCC/C=C\C/C=C\C=C/CCC InChI=1S/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h7,9,11,13,17,19H,3-6,8,10,12,14-16,18H2,1-2H3/b9-7-,13-11-,19-17- (4Z,6Z,9Z)-nonadeca-4,6,9-triene 262.27 5362863 BXGC0029179 1,11b-Dihydro-11b-hydroxymaackiain C16H14O6 IFWVGNKYQITBOH-AMKSKSKJSA-N O=C1CC[C@]2(C(=C1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1)O InChI=1S/C16H14O6/c17-8-1-2-16(18)14(3-8)19-6-10-9-4-12-13(21-7-20-12)5-11(9)22-15(10)16/h3-5,10,15,18H,1-2,6-7H2/t10-,15+,16+/m0/s1 302.08 44437742 CHEMBL240715 BXGC0029180 Benzoylisogomisin O C30H32O8 DKIOHPQGBJCENG-XOWTYJCDSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@@H]([C@H]2OC(=O)c2ccccc2)C)C)cc(c(c1OC)OC)OC InChI=1S/C30H32O8/c1-16-12-19-13-21(32-3)26(33-4)28(34-5)23(19)24-20(14-22-27(29(24)35-6)37-15-36-22)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25+/m0/s1 520.21 91864464 BXGC0029181 3,6-DIMETHYLPHENANTHRENE C16H14 OMIBPZBOAJFEJS-UHFFFAOYSA-N Cc1ccc2c(c1)c1cc(C)ccc1cc2 InChI=1S/C16H14/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11/h3-10H,1-2H3 3,6-dimethylphenanthrene 206.11 15304 BXGC0029182 n.a C15H24 OZQAPQSEYFAMCY-ILXRZTDVSA-N CC1=CCC[C@@]2([C@H]1C[C@@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15+/m1/s1 204.19 BXGC0029183 n.a C29H30O11 KREPPVUFKQQVNS-RGQYOZCYSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C\c1ccccc1 InChI=1S/C29H30O11/c30-16-21-24(33)25(34)26(40-23(32)14-13-18-8-2-1-3-9-18)27(39-21)38-20-11-5-4-10-19(20)17-37-28(35)29(36)15-7-6-12-22(29)31/h1-5,7-11,13-15,21,24-27,30,33-34,36H,6,12,16-17H2/b14-13-/t21-,24-,25+,26-,27-,29+/m1/s1 554.18 BXGC0029184 (S)-alpha-Methylbutyryl alkannin C21H24O6 ODQATBANLZCROD-SJCJKPOMSA-N CC[C@@H](C(=O)O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12-,17-/m0/s1 [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (2S)-2-methylbutanoate 372.16 637472 CHEMBL463440 BXGC0029185 Alphitolic Acid C30H48O4 PFCVZKFJHRCLCC-PGOIBATFSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 472.36 12305768 50249188 CHEMBL511805 BXGC0029186 n.a C35H56O8 ZKOTUWJMGBWBEO-YCTMYULKSA-N CO[C@@H]1/C=C/C=C(\C)/C[C@@H](C)[C@@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@H]1[C@@H]([C@@H]([C@H](C(=O)/C=C/[C@@H]([C@@H](C(C)C)O)C)C)O)C)\OC)\C)C InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/b14-12+,16-15+,21-13+,22-18+,30-19-/t23-,24+,25+,26-,27+,29+,31+,3 604.4 BXGC0029187 casuarinin C41H28O26 MMQXBTULXAEKQE-FEMRLJFXSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1C1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42- 936.09 101601178 BXGC0029188 (R)-3-Hydroxycitronellic acid C10H18O3 BGEHAKLYDDCRJH-SNVBAGLBSA-N OC(=O)C[C@@](CCC=C(C)C)(O)C InChI=1S/C10H18O3/c1-8(2)5-4-6-10(3,13)7-9(11)12/h5,13H,4,6-7H2,1-3H3,(H,11,12)/t10-/m1/s1 (3R)-3-hydroxy-3,7-dimethyloct-6-enoic acid 186.13 92466151 BXGC0029189 n.a C20H24O4 APSKLIXBMOHBGY-WAGPENCCSA-N C/C=C(\C(=O)O[C@H]1CC(=C2C(=C(C=C2)C)[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C)/C InChI=1S/C20H24O4/c1-6-10(2)19(21)23-15-9-12(4)14-8-7-11(3)16(14)18-17(15)13(5)20(22)24-18/h6-8,13,15,17-18H,9H2,1-5H3/b10-6-/t13-,15-,17+,18+/m0/s1 328.17 BXGC0029190 Gesneroidin C C28H38O10 VFIFMJYWVUYCHB-OHXXAWQDSA-N CC(=O)O[C@@H]1[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@@]2(C)[C@H]2[C@@]3([C@H]1OC(=O)C)C[C@H](C(=C)C3=O)C[C@@H]2OC(=O)C)O InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)22-27(8)19(33)10-20(36-14(3)30)26(6,7)23(27)21(37-15(4)31)25(38-16(5)32)28(22,11-17)24(12)34/h17-23,25,33H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,25+,27+,28+/m1/s1 534.25 10602392 BXGC0029191 5-hydroxy-2-hydroxymethylpyridine C6H7NO2 NESFDGDRYVANBC-UHFFFAOYSA-N OCc1ccc(cn1)O InChI=1S/C6H7NO2/c8-4-5-1-2-6(9)3-7-5/h1-3,8-9H,4H2 6-(hydroxymethyl)pyridin-3-ol 125.05 419490 50357396 CHEMBL1917284 BXGC0029192 3-Tigloyloxy-6-acetoxypropane C13H21NO3 AABSYOQYJYBHOJ-XBXARRHUSA-N C/C=C(/C(=O)OC1CC2CC(C(C1)N2C)O)\C InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h4,9-12,15H,5-7H2,1-3H3/b8-4+ (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate 239.15 91746695 BXGC0029193 trans-Cadina-1,4-diene C15H24 JUQGWBAOQUBVFP-NEJHNUGDSA-N CC1=CC2C(=CC1)[C@H](C)CC[C@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15?/m1/s1 (1R,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene 204.19 6430869 BXGC0029194 Schinicoumarin C12H12O5 JPCDNRZQWAURND-UHFFFAOYSA-N COc1cc2ccc(c(c2oc1=O)OC)OC InChI=1S/C12H12O5/c1-14-8-5-4-7-6-9(15-2)12(13)17-10(7)11(8)16-3/h4-6H,1-3H3 3,7,8-trimethoxychromen-2-one 236.07 5321163 BXGC0029195 Ergocalciferols C28H44O MECHNRXZTMCUDQ-ANGGWTPUSA-N O[C@H]1CCC(=C)/C(=C\C=C/2\CCC[C@@]3(C2CC[C@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12-,24-13-/t20-,22+,25-,26-,27?,28-/m0/s1 (1S,3Z)-3-[(2Z)-2-[(1S,7aS)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 91746237 BXGC0029196 n.a C17H26O3 VNLATJUGAZKQEH-DLBZAZTESA-N CCCCCCC[C@@H]([C@@H](CC#CC#CC(=O)CC)O)O InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3/t16-,17+/m0/s1 278.19 BXGC0029197 Fast Blue BB C17H20N2O3 CNXZLZNEIYFZGU-UHFFFAOYSA-N CCOc1cc(N)c(cc1N=C(c1ccccc1)O)OCC InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20) N-(4-amino-2,5-diethoxyphenyl)benzamide 300.15 67108 BXGC0029198 Pomiferin A C20H30O WSKGRAGZAQRSED-SLFFLAALSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1 [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol 286.23 15586718 CHEMBL12799 BXGC0029199 n.a C11H16O6 GIZSHQYTTBQKOQ-OIBJUYFYSA-N OC[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)O InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10+/m0/s1 (1R,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol 244.09 14237631 CHEMBL3400305 BXGC0029200 4'-Hydroxy-3,6-dimethoxy-6'',6''-dimethylpyrano[2,3:7,8]flavone C22H20O6 LBQMBIWFYFFSFY-UHFFFAOYSA-N COc1c(oc2c(c1=O)cc(c1c2C=CC(O1)(C)C)OC)c1ccc(cc1)O InChI=1S/C22H20O6/c1-22(2)10-9-14-19-15(11-16(25-3)20(14)28-22)17(24)21(26-4)18(27-19)12-5-7-13(23)8-6-12/h5-11,23H,1-4H3 2-(4-hydroxyphenyl)-3,6-dimethoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one 380.13 44258693 BXGC0029201 Corynoline C21H21NO5 IQUGPRHKZNCHGC-JERSZQQKSA-N C1([2H])c2cc3OCOc3cc2C2C(C1O)(C)c1ccc3c(c1C(N2C)([2H])[2H])OCO3 InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/i6D,8D2 367.14 6913599 BXGC0029202 aristeromycin C11H15N5O3 UGRNVLGKAGREKS-MTSNSDSCSA-N OC[C@H]1C[C@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8+,9-/m1/s1 (1S,2R,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol 265.12 11254104 BXGC0029203 Crocin-4 C27H36O9 ATQIQIBBBWQWOT-OMNKTTJZSA-N OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)OC)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11+,19-14+,20-15+/t21-,22-,23+,24-,27+/m1/s1 1-O-methyl 16-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 504.24 101606290 BXGC0029204 Ergocalciferols C28H44O MECHNRXZTMCUDQ-MIQZZRNQSA-N O[C@H]1CCC(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20?,22?,25-,26?,27?,28?/m0/s1 (1S,3E)-3-[(2E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 6432478 BXGC0029205 Sphaeropsidin A C20H26O5 FEKFUWWVNCCROX-SQWSIXGCSA-N C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)[C@@]1([C@@H]3[C@@]2(CCCC3(C)C)C(=O)O1)O)O InChI=1S/C20H26O5/c1-5-17(4)9-10-19(23)12(11-17)13(21)20(24)14-16(2,3)7-6-8-18(14,19)15(22)25-20/h5,11,14,23-24H,1,6-10H2,2-4H3/t14-,17-,18-,19+,20+/m0/s1 346.18 51361447 CHEMBL1834675 BXGC0029206 sikkimotoxin C23H26O8 JQNGRAVMNACCCG-MGNXDGSBSA-N COc1cc2[C@H](O)[C@H]3COC(=O)[C@@H]3[C@@H](c2cc1OC)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H26O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,14,19-21,24H,10H2,1-5H3/t14-,19+,20-,21-/m0/s1 (3aR,4R,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one 430.16 3010626 CHEMBL2288931 BXGC0029207 L-Mannitol C6H14O6 FBPFZTCFMRRESA-BXKVDMCESA-N OC[C@@H]([C@@H]([C@H]([C@H](CO)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1 (2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol 182.08 136460 BXGC0029208 n.a C30H44O7 GYHJUCGZRYCVFH-MAXNVKHYSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h9,13,17,19-20,22-24,26-27,32-33H,5-8,10-12,14-16H2,1-4H3/t17-,19-,20+,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1 516.31 CHEMBL4284834 BXGC0029209 n.a C16H10N2O2 COHYTHOBJLSHDF-YPKPFQOOSA-N O=C1c2ccccc2N/C/1=C/1\Nc2c(C1=O)cccc2 InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13- (2Z)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one 262.07 BXGC0029210 Tenuiphenone C C36H62O4 ZZAYAFZFYJHIKV-SREVYHEPSA-N CCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)c1c(O)cc(cc1O)O InChI=1S/C36H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33(38)36-34(39)30-32(37)31-35(36)40/h6-7,30-31,37,39-40H,2-5,8-29H2,1H3/b7-6- (Z)-1-(2,4,6-trihydroxyphenyl)triacont-24-en-1-one 558.46 11664067 BXGC0029211 sartol acetate B C22H36O5 MOTBGHLVUHHVFC-DCURBPOESA-N CC(=O)OC[C@@]1(C)CC[C@H](/C=C/[C@](C/C=C/[C@](CC1=O)(C)O)(C)O)C(C)C InChI=1S/C22H36O5/c1-16(2)18-8-12-20(4,15-27-17(3)23)19(24)14-22(6,26)11-7-10-21(5,25)13-9-18/h7,9,11,13,16,18,25-26H,8,10,12,14-15H2,1-6H3/b11-7+,13-9+/t18-,20-,21-,22+/m1/s1 [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate 380.26 11794189 CHEMBL492173 BXGC0029212 Shizukaol C C36H42O10 KDKIOCIPCJDWMT-ADSFGAOYSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@@]1(O)COC(=O)/C(=C/C)/C)CO)[C@@H]1[C@H]2C1)C)/C InChI=1S/C36H42O10/c1-7-14(2)30(40)45-13-35(43)22-10-21(22)33(4)23(35)11-20-18(12-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(38)29(34)39)15(3)31(41)44-6/h7,16,19,21-24,27,29,37,39,43H,8-13H2,1-6H3/b14-7+,25-15-/t16-,19-,21-,22+,23-,24+ 634.28 71591590 CHEMBL3809357 BXGC0029213 n.a C20H32O2 DMNRMQZQSQMOKH-HUTLCRKWSA-N OC[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C InChI=1S/C20H32O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h15-16,21-22H,1,4-13H2,2-3H3/t15-,16+,17-,18+,19+,20-/m0/s1 304.24 BXGC0029214 Re.: Scifinder C10H14 NJLNIOKPXKKALD-UHFFFAOYSA-N CC1=CCC(C=C1)C(=C)C InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-6,10H,1,7H2,2-3H3 2-methyl-5-prop-1-en-2-ylcyclohexa-1,3-diene 134.11 527424 BXGC0029215 Acetoxyestrone C20H24O3 KDPQTPZDVJHMET-SOAMZJECSA-N CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2([C@@H]1CCC2=O)C InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3/t16-,17-,18-,20-/m1/s1 [(8R,9S,13R,14R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate 312.17 636639 BXGC0029216 3beta-Acetyl-20,25-epoxydammarane-24alpha-ol C32H54O4 TVDGNOQUKHVJSM-VTMWLNOISA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CCC2[C@]1(C)CC[C@@H](C(O1)(C)C)O)C)C InChI=1S/C32H54O4/c1-20(33)35-26-15-16-29(6)23(27(26,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-14-25(34)28(4,5)36-32/h21-26,34H,10-19H2,1-9H3/t21-,22?,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1 [(3S,5R,8R,9R,10R,13R,14R)-17-[(2S,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 502.4 11799642 BXGC0029217 (2S)-3alpha-(3,4-Dihydroxyphenyl)-7-[(E)-3-methoxy-1-propenyl]-2,3-dihydro-1,4-benzodioxin-2beta-methanol C19H20O6 NISIPBVHOHIEJR-XVXNLHAJSA-N COC/C=C/c1ccc2c(c1)O[C@H]([C@@H](O2)c1ccc(c(c1)O)O)CO InChI=1S/C19H20O6/c1-23-8-2-3-12-4-7-16-17(9-12)24-18(11-20)19(25-16)13-5-6-14(21)15(22)10-13/h2-7,9-10,18-22H,8,11H2,1H3/b3-2+/t18-,19-/m0/s1 4-[(2S,3S)-3-(hydroxymethyl)-6-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol 344.13 11152106 BXGC0029218 n.a C25H34O7 ZMBCGUSHOFUDQY-CJAYBFIESA-N CC(CC(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@@H](OC(=O)[C@@]32O[C@H]3CCC(C1=O)(C)C)c1cocc1)C InChI=1S/C25H34O7/c1-14(2)10-21(26)30-19-11-15(3)17-12-18(16-7-9-29-13-16)31-23(28)25(17)20(32-25)6-8-24(4,5)22(19)27/h7,9,13-15,17-20H,6,8,10-12H2,1-5H3/t15-,17+,18-,19+,20+,25+/m1/s1 446.23 BXGC0029219 17-Pentatriacontene C35H70 BLCUZCCTSBVFSV-LAPDZXRHSA-N CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCC InChI=1S/C35H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32,34H2,1-2H3/b35-33+ (E)-pentatriacont-17-ene 490.55 5365022 BXGC0029220 Isostrychnine C21H22N2O2 PNYOGGAOQVIZDM-NTUHNPAUSA-N OC/C=C/1\CN2CCC34C2CC1C1=CCC(=O)N(C31)c1c4cccc1 InChI=1S/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,7,15,18,20,24H,6,8-12H2/b13-7+ 334.17 5318675 CHEMBL2000320 BXGC0029221 n.a C21H36O4 WABDDVFNZRATDQ-FCVRUJCXSA-N CCCC/C=C/C=C\C=C\CCCCCCCC(=O)OC[C@@H](CO)O InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h5-10,20,22-23H,2-4,11-19H2,1H3/b6-5+,8-7-,10-9+/t20-/m1/s1 352.26 BXGC0029222 prosapogenin 12 C92H148O46 ICCPDEZOBBDJJC-MEVDHXLSSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@@H]([C@@H]([C@H]5O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O)O)O)[C@H]([C@@H]([C@H]4OC4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@@H]3CC([C InChI=1S/C92H148O46/c1-14-88(10,138-81-68(116)58(106)50(98)35(3)122-81)21-15-16-34(2)75(118)130-49-27-92(85(119)137-84-74(62(110)55(103)43(30-95)128-84)136-80-69(117)71(133-78-66(114)59(107)53(101)41(28-93)125-78)70(37(5)124-80)132-77-65(113)56(104)44(31- [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR 1988.92 44566625 CHEMBL505884 BXGC0029223 Asterinin C C26H35N5O8 GEDZVPMDXNXPMP-XITXLXHCSA-N OC[C@@H](C(=NC(c1ccccc1)CC(=N[C@H](C(=O)OC)[C@@H](O)C)O)O)N=C([C@@H](NC(=O)c1ccc[nH]1)CC)O InChI=1S/C26H35N5O8/c1-4-17(28-24(36)18-11-8-12-27-18)23(35)30-20(14-32)25(37)29-19(16-9-6-5-7-10-16)13-21(34)31-22(15(2)33)26(38)39-3/h5-12,15,17,19-20,22,27,32-33H,4,13-14H2,1-3H3,(H,28,36)(H,29,37)(H,30,35)(H,31,34)/t15-,17-,19?,20-,22-/m0/s1 methyl (2S,3S)-3-hydroxy-2-[[3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate 545.25 101667553 BXGC0029224 sanggenone C C40H36O12 XETHJOZXBVWLLM-BQXUNMGUSA-N CC(=CCC12Oc3cc(O)c(c(c3C(=O)C2(O)Oc2c1ccc(c2)O)O)[C@H]1C=C(C)CC([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25?,26-,33+,39?,40 2-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 708.22 118701383 BXGC0029225 Markogenin3-O-beta-D-glucopyranosyl-(1-->2)-beta-D-galactopyranoside C39H64O14 ZGVRGXGXZKITGK-MSJQASMFSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18+,19-,20-,21+,22+,23+,24-,2 756.43 10605143 BXGC0029226 orisuaveoline A C18H13N3O2 HZSWRGHOTULQJO-UHFFFAOYSA-N Oc1ccc2c(c1)nc1n(c2=O)CCc2c1[nH]c1c2cccc1 InChI=1S/C18H13N3O2/c22-10-5-6-13-15(9-10)20-17-16-12(7-8-21(17)18(13)23)11-3-1-2-4-14(11)19-16/h1-6,9,19,22H,7-8H2 303.1 135953334 CHEMBL575438 BXGC0029227 isocoreximine C19H21NO4 ZZYJKSMFUQNPFO-HNNXBMFYSA-N COc1cc2CN3CCc4c([C@@H]3Cc2cc1O)cc(c(c4)O)OC InChI=1S/C19H21NO4/c1-23-18-8-13-10-20-4-3-11-6-16(21)19(24-2)9-14(11)15(20)5-12(13)7-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1 (13aS)-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-3,11-diol 327.15 10616178 CHEMBL1164088 BXGC0029228 alpha-Muurolene C15H24 QMAYBMKBYCGXDH-QLFBSQMISA-N CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m1/s1 (1R,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene 204.19 12306049 BXGC0029229 n.a C30H52O3 PYXFVCFISTUSOO-KQSXEGFZSA-N CC(=CCC[C@@]([C@@H]1CC[C@@]2([C@H]1[C@@H](O)C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23-,24-,25-,27+,28-,29-,30+/m1/s1 460.39 BXGC0029230 Kaempferol 7-O-rhamnoside C21H20O10 HQNOUCSPWAGQND-UIXBWGQISA-N O[C@@H]1C(O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21?/m1/s1 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 53891100 BXGC0029231 Benzyl isovalerate C12H16O2 HVJKZICIMIWFCP-UHFFFAOYSA-N CC(CC(=O)OCc1ccccc1)C InChI=1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 benzyl 3-methylbutanoate 192.12 7651 CHEMBL3184059 BXGC0029232 homomangiferin C20H20O11 HDPSXKXQSOVYLL-PQSJUMPYSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O InChI=1S/C20H20O11/c1-29-10-4-11-13(15(24)6-2-7(22)8(23)3-9(6)30-11)17(26)14(10)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m1/s1 1,6,7-trihydroxy-3-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one 436.1 5491388 CHEMBL3233510 BXGC0029233 n.a C9H10O3 UKONNDAGJKZVAC-SECBINFHSA-N OC[C@@H](C#CC#CC(=O)CC)O InChI=1S/C9H10O3/c1-2-8(11)5-3-4-6-9(12)7-10/h9-10,12H,2,7H2,1H3/t9-/m1/s1 166.06 130612579 BXGC0029234 Gluconolactone C6H10O6 PHOQVHQSTUBQQK-SQOUGZDYSA-N OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one 178.05 7027 DB04564 LGC 50366565 CHEMBL1200829 BXGC0029235 Piperchabamide C C25H33NO3 AVGVCMDFODSDCK-ODWZBEOQSA-N O=C(N1CCCCC1)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2 InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2/b8-6+,14-10+,15-11+ (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-piperidin-1-yltrideca-2,4,12-trien-1-one 395.25 44454018 CHEMBL270620 BXGC0029236 Horminone C20H28O4 YVSUCPNWDPTGKM-JGRMJRGVSA-N O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21,23H,6-9H2,1-5H3/t11-,12+,20+/m1/s1 332.2 CHEMBL517846 BXGC0029237 E565 C24H36O4 SUAPARZKDSPGMY-NQLNTKRDSA-N C=CC/C=C\C/C=C\CCCCCCCc1c(O)c(OC)cc(c1O)OCC InChI=1S/C24H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21(27-3)19-22(24(20)26)28-5-2/h4,7-8,10-11,19,25-26H,1,5-6,9,12-18H2,2-3H3/b8-7-,11-10- 4-ethoxy-6-methoxy-2-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol 388.26 44559488 CHEMBL456854 BXGC0029238 6-O-Z-pcoumaroyl scandoside methyl ester C26H30O13 ABYPZHZWILXERF-HVZPATBJSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@H]3OC(=O)/C=C\c2ccc(cc2)O)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4-/t16-,17-,19-,20+,21-,22+,23-,25+,26+/m1/s1 methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 550.17 44584783 50305816 CHEMBL499411 BXGC0029239 Kurcholessine C25H44N2O2 OXOKQBJXPMVNLS-QTGGLPCTSA-N O[C@H]1C[C@@]2(O)[C@H](C)[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]3[C@]1(CC2)CN([C@H]3C)C)C)N(C)C InChI=1S/C25H44N2O2/c1-15-20(26(4)5)10-11-23(3)18-9-12-24-14-27(6)16(2)17(24)7-8-19(24)22(18)21(28)13-25(15,23)29/h15-22,28-29H,7-14H2,1-6H3/t15-,16+,17-,18+,19+,20+,21+,22-,23-,24+,25-/m1/s1 404.34 20054951 BXGC0029240 n.a C22H24O3 BZIABAGZDXUZMF-UHFFFAOYSA-N C=CCOc1cc2CCc3c(c2c(c1)OC)cc(c(c3)OCC=C)C InChI=1S/C22H24O3/c1-5-9-24-18-12-17-8-7-16-13-20(25-10-6-2)15(3)11-19(16)22(17)21(14-18)23-4/h5-6,11-14H,1-2,7-10H2,3-4H3 336.17 BXGC0029241 Epoxyguaine C15H24O RGRYQUWGSJPMMK-XDYZINJXSA-N CC(=C)[C@@H]1CC[C@@H](C23C(C1)(O2)[C@@H](C)CC3)C InChI=1S/C15H24O/c1-10(2)13-6-5-11(3)14-8-7-12(4)15(14,9-13)16-14/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,14?,15?/m0/s1 220.18 5317144 BXGC0029242 n.a C32H44O7 FILHRDIXAYLUHH-XTURJDPMSA-N CC(=O)O[C@@H]1CC[C@]2([C@H]([C@]1(C)C(=O)O)CC=C1[C@@H]2CC[C@@]2([C@]1(C)C[C@H]1[C@H]2[C@@H](CC(=O)C=C(C)C)C(=O)O1)C)C InChI=1S/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37)/t20-,21+,23+,24-,25-,26-,29-,30+,31-,32+/m1/s1 540.31 10674014 50269526 CHEMBL503000 BXGC0029243 2alpha,3beta,23-Trihydroxy-28-(beta-D-glucopyranosyloxy)urs-12,19-dien-28-one C36H56O10 WRHBBCHPHUPWJL-JCMUWHDHSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,21-30,37-43H,8-17H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate 648.39 10508433 CHEMBL501604 BXGC0029244 Methyl 11-octadecynoate C19H34O2 YWSZCHUCDKFPMV-UHFFFAOYSA-N CCCCCCC#CCCCCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-7,10-18H2,1-2H3 methyl octadec-11-ynoate 294.26 534851 BXGC0029245 n.a C35H32O16 HRMZEERRXIUHKQ-CZNDPXEESA-N COc1cc(ccc1OC(=O)C)C(=O)O[C@@H]1Cc2c(OC(=O)C)cc(cc2O[C@@H]1c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C35H32O16/c1-16(36)44-24-13-27(46-18(3)38)25-15-32(51-35(42)22-8-9-26(45-17(2)37)29(10-22)43-7)33(50-28(25)14-24)23-11-30(47-19(4)39)34(49-21(6)41)31(12-23)48-20(5)40/h8-14,32-33H,15H2,1-7H3/t32-,33-/m1/s1 708.17 BXGC0029246 Mundulea flavanone B C21H22O5 OWTSKJPRWFIYHU-SFHVURJKSA-N COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc(cc1)O InChI=1S/C21H22O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,18,22,24H,9-10H2,1-3H3/t18-/m0/s1 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 354.15 42608071 CHEMBL521792 BXGC0029247 1-Monolinolein C21H38O4 WECGLUPZRHILCT-KKFOGOCZSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)O InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m1/s1 [(2R)-2,3-dihydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate 354.28 40489139 CHEMBL188186 BXGC0029248 n.a C32H52O9 GZMNAJUVLAIUAJ-JGIYSUEZSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@H]2C)[C@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@@H]1CC2)(C)[C@H](O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)[C@@H]([C@@H](C3)O)O)C InChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,25-,26-,27-,28-,29+,30-,31+,32-/m 580.36 BXGC0029249 n.a C19H28O8 FIHJKUPKCHIPAT-XDXBCFSMSA-N OC(=O)CCC(=O)O[C@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12-,13+,16+,17+,18-,19-/m1/s1 384.18 BXGC0029250 hexyldecanol C16H34O XULHFMYCBKQGEE-UHFFFAOYSA-N CCCCCCCCC(CCCCCC)CO InChI=1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3 2-hexyldecan-1-ol 242.26 95337 CHEMBL3560208 BXGC0029251 Peucedanone C14H14O5 HCVVJUMQCNQCCT-UHFFFAOYSA-N O=C(C(O)(C)C)Cc1cc2ccc(=O)oc2cc1O InChI=1S/C14H14O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,15,18H,6H2,1-2H3 7-hydroxy-6-(3-hydroxy-3-methyl-2-oxobutyl)chromen-2-one 262.08 5324562 50292579 CHEMBL459826 BXGC0029252 3-Methoxy-4-hydroxyphenylethanol C9H12O3 XHUBSJRBOQIZNI-UHFFFAOYSA-N OCCc1ccc(c(c1)OC)O InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3 4-(2-hydroxyethyl)-2-methoxyphenol 168.08 16928 CHEMBL3747068 BXGC0029253 Desmosterol C27H44O AVSXSVCZWQODGV-DPAQBDIFSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C1)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 384.34 439577 CHEMBL455876 BXGC0029254 25-methylxestosterol C31H52O ZJKCEWNYXFSSJJ-ANSWHRQLSA-N CCC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)(CC)C InChI=1S/C31H52O/c1-8-29(5,9-2)22(4)11-10-21(3)26-14-15-27-25-13-12-23-20-24(32)16-18-30(23,6)28(25)17-19-31(26,27)7/h12,21,24-28,32H,4,8-11,13-20H2,1-3,5-7H3/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-6-methyl-5-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 440.4 52931356 BXGC0029255 n.a C15H16O5 JQYIMVNLVAAGIC-AWEZNQCLSA-N CC(=O)OCC(=C)[C@H]1Oc2c(C1)cc(c(c2)C(=O)C)O InChI=1S/C15H16O5/c1-8(7-19-10(3)17)14-5-11-4-13(18)12(9(2)16)6-15(11)20-14/h4,6,14,18H,1,5,7H2,2-3H3/t14-/m0/s1 276.1 BXGC0029256 Ambreinolide C17H28O2 OXLWUQRYCMJFSG-UWWPHRKUSA-N O=C1CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C17H28O2/c1-15(2)9-5-10-16(3)12(15)8-11-17(4)13(16)6-7-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16-,17+/m0/s1 (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one 264.21 11807560 BXGC0029257 chlorophyll b C55H72N4O6.Mg MSLKMRUEVOYOOZ-ZQZGTYILSA-L COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)C)C=c3[n-]c(=CC4=NC(=C(CC)C4=C[O-])C=C4N=C2C(=C4C)C1=O)c(c3C)C=C.[Mg+2] InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,1 906.51 135484750 BXGC0029258 5-(3-Methoxyphenethyl)-3-Methoxybenzene-1,2-Diol C16H18O4 DEMRUANQYFMYPI-UHFFFAOYSA-N COc1cccc(c1)CCc1cc(O)c(c(c1)OC)O InChI=1S/C16H18O4/c1-19-13-5-3-4-11(8-13)6-7-12-9-14(17)16(18)15(10-12)20-2/h3-5,8-10,17-18H,6-7H2,1-2H3 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diol 274.12 44418770 CHEMBL216090 BXGC0029259 n.a C38H58O7 CUKDXKLGQVRPBL-WIKZRCHHSA-N CCCCCCCCCCCCCC1=C(O)/C(=C/2\C(=O)Oc3c2cc(O)c(c3CCCCCCCCCCCCC)O)/OC1=O InChI=1S/C38H58O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-33(40)31(39)27-30-32(38(43)44-35(28)30)36-34(41)29(37(42)45-36)26-24-22-20-18-16-14-12-10-8-6-4-2/h27,39-41H,3-26H2,1-2H3/b36-32+ (3E)-5,6-dihydroxy-3-(3-hydroxy-5-oxo-4-tridecylfuran-2-ylidene)-7-tridecyl-1-benzofuran-2-one 626.42 CHEMBL447721 BXGC0029260 Andrographidine D C25H28O12 PPQXLPYIRAWACL-PKPXASJOSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2cccc(c2OC)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H28O12/c1-31-13-7-5-6-11(22(13)33-3)14-8-12(27)18-15(9-16(32-2)23(34-4)24(18)35-14)36-25-21(30)20(29)19(28)17(10-26)37-25/h5-9,17,19-21,25-26,28-30H,10H2,1-4H3/t17-,19-,20+,21-,25-/m1/s1 2-(2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 520.16 11972378 BXGC0029261 tachioside C13H18O8 KWVHACHAQJFTLZ-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O8/c1-19-8-4-6(2-3-7(8)15)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 (2S,3R,4S,5S,6R)-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 302.1 11962143 CHEMBL1077078 BXGC0029262 Isotenuifolide C32H58O3 RXXMEENDMWGIGU-SZXJBNFZSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@H]1O InChI=1S/C32H58O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31(33)29(2)35-32(30)34/h28,31,33H,2-27H2,1H3/b30-28+/t31-/m1/s1 (3E,4S)-3-heptacosylidene-4-hydroxy-5-methylideneoxolan-2-one 490.44 44557420 CHEMBL1077858 BXGC0029263 ponicidin C20H26O6 WHRDRHNMTIXZNY-GFGOZNKDSA-N C=C1[C@@H]2CC[C@@H]3C4(C1=O)[C@@H]2OC1C23C(O)CCC([C@H]2[C@@H]([C@]4(O)O1)O)(C)C InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11?,12+,14-,15+,16?,18?,19?,20-/m0/s1 362.17 50918905 BXGC0029264 serpentine (alkaloid) C21H20N2O3 WYTGDNHDOZPMIW-UHFFFAOYSA-O COC(=O)C1=COC(C2C1Cc1n(C2)ccc2=c3c(=[NH+]c12)cccc3)C InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1 349.16 3324650 CHEMBL1994588 BXGC0029265 demethylwedelolactone C15H8O7 LUTYTNLPIUCKBJ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H 1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one 300.03 5489605 CHEMBL2089002 BXGC0029266 5-Carboxymellein C11H10O5 QRLBIKRXEQOMSF-YFKPBYRVSA-N C[C@@H]1OC(=O)c2c(C1)c(ccc2O)C(=O)O InChI=1S/C11H10O5/c1-5-4-7-6(10(13)14)2-3-8(12)9(7)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/t5-/m0/s1 (3S)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylic acid 222.05 486250 CHEMBL61673 BXGC0029267 Saikosaponin A C42H68O13 KYWSCMDFVARMPN-MSSMMRRTSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,2 780.47 167928 CHEMBL3542194 BXGC0029268 Helioscopinolide A C20H28O3 KZIADLALQLRZIQ-RXFYRGCNSA-N O=C1O[C@H]2C(=C1C)C=C1[C@@H](C2)[C@]2(C)CC[C@H](C([C@H]2CC1)(C)C)O InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17-,20+/m1/s1 (3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one 316.2 10245246 CHEMBL469645 BXGC0029269 (R)-3-Methyl-2-[6-(3-methyl-2-butenyl)-1H-indol-3-yl]butane-1,3-diol 1-palmitate C34H55NO3 WJKJRPLMXNXGSG-HKBQPEDESA-N CCCCCCCCCCCCCCCC(=O)OC[C@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)CC=C(C)C InChI=1S/C34H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(36)38-26-31(34(4,5)37)30-25-35-32-24-28(21-20-27(2)3)22-23-29(30)32/h20,22-25,31,35,37H,6-19,21,26H2,1-5H3/t31-/m0/s1 [(2R)-3-hydroxy-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] hexadecanoate 525.42 9984346 BXGC0029270 clovanemagnolol C33H42O3 YVMBMEXRHOXCPM-IKQHHCORSA-N C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O[C@H]1CC([C@H]2[C@]31CC[C@H]([C@](C3)(C)CC2)O)(C)C InChI=1S/C33H42O3/c1-6-8-22-10-12-26(34)24(18-22)25-19-23(9-7-2)11-13-27(25)36-30-20-31(3,4)28-14-16-32(5)21-33(28,30)17-15-29(32)35/h6-7,10-13,18-19,28-30,34-35H,1-2,8-9,14-17,20-21H2,3-5H3/t28-,29+,30-,32+,33-/m0/s1 (3S,3aS,6R,7R,9aS)-3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-1,1,7-trimethyl-3,4,5,6,8,9,9a,10-octahydro-2H-tricyclo[6.3.1.0^{1,5}]dodecan-6-ol 486.31 10323149 CHEMBL1818475 BXGC0029271 Cucurbitacin E C32H44O8 NDYMQXYDSVBNLL-MUYMLXPFSA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C=C(O)C(=O)C2(C)C)C)C)(O)C)(C)C InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 [(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate 556.3 5281319 CHEMBL455056 BXGC0029272 Hookerianamide D C31H52N2O2 CPJRFNTWCNFXBZ-ZYCIYFSJSA-N O=CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C(=O)/C=C(/C(C)C)\C)C)C)C InChI=1S/C31H52N2O2/c1-20(2)21(3)17-29(35)33(8)24-13-15-30(5)23(18-24)9-10-25-27-12-11-26(22(4)32(7)19-34)31(27,6)16-14-28(25)30/h17,19-20,22-28H,9-16,18H2,1-8H3/b21-17+/t22-,23-,24-,25-,26+,27-,28-,30-,31+/m0/s1 (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-[formyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide 484.4 11213879 BXGC0029273 Dayecrystal A C20H32O3 HGSLTWCHZKTSMQ-OFCXZWIOSA-N O=C[C@]12CCCC([C@H]2CC[C@@]23[C@H]1CC[C@H]([C@H]3O)[C@@](C2)(C)O)(C)C InChI=1S/C20H32O3/c1-17(2)8-4-9-20(12-21)14(17)7-10-19-11-18(3,23)13(16(19)22)5-6-15(19)20/h12-16,22-23H,4-11H2,1-3H3/t13-,14-,15-,16-,18+,19+,20+/m1/s1 320.24 102004538 BXGC0029274 (1S,5R,7S)-7-(1H-Indol-3-ylmethyl)-8-methylene-6-isopropyl-6-azabicyclo[3.2.1]oct-3-ene C20H24N2 SMPYGFGFKJAEJW-DBVUQKKJSA-N C=C1[C@H]2C=CC[C@@H]1[C@@H](N2C(C)C)Cc1c[nH]c2c1cccc2 InChI=1S/C20H24N2/c1-13(2)22-19-10-6-8-16(14(19)3)20(22)11-15-12-21-18-9-5-4-7-17(15)18/h4-7,9-10,12-13,16,19-21H,3,8,11H2,1-2H3/t16-,19+,20-/m0/s1 3-[[(1S,5R,7S)-8-methylidene-6-propan-2-yl-6-azabicyclo[3.2.1]oct-3-en-7-yl]methyl]-1H-indole 292.19 21587469 BXGC0029275 n.a C16H14O4 QJKMIJNRNRLQSS-UITAMQMPSA-N COc1cc(O)ccc1/C=C\C(=O)c1ccc(cc1)O InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5- (Z)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one 270.09 92449653 BXGC0029276 Kalopanax saponin G C53H84O23 CAVHSWOJPOOWEG-QGXNLPQGSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-41(75-43-35(62)30(57)24(56)21-69-43)39(38(65)40(74-46)42(66)67)73-44-36(63)33(60)31(58)25(1 (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6 1088.54 10843789 BXGC0029277 n.a C46H74O18 HJZANVITQIWUMZ-GSLNRWTCSA-N OC/C(=C/[C@H]1O[C@@H]([C@@](C1)(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C=O)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)O)/C InChI=1S/C46H74O18/c1-21(17-47)15-23-16-46(57,41(56)61-23)25-9-12-43(5)24(25)7-8-29-44(43,6)13-10-28-42(3,4)30(11-14-45(28,29)20-48)62-40-37(64-39-35(55)33(53)31(51)22(2)60-39)36(27(50)19-59-40)63-38-34(54)32(52)26(49)18-58-38/h15,20,22-41,47,49-57H,7-14, 914.49 BXGC0029278 n.a C23H18O7 NWWVDLRRSGQBKO-UHFFFAOYSA-N COc1cc2c(cc1OC)oc(=O)c1c2c(=O)c2c(o1)c1C=CC(Oc1cc2)(C)C InChI=1S/C23H18O7/c1-23(2)8-7-11-14(30-23)6-5-12-19(24)18-13-9-16(26-3)17(27-4)10-15(13)28-22(25)21(18)29-20(11)12/h5-10H,1-4H3 406.11 135019234 BXGC0029279 cytochalasin H C30H39NO5 NAEWXXDGBKTIMN-LWYXIPTFSA-N CC(=O)O[C@@H]1/C=C\[C@](C)(O)C[C@H](C/C=C\[C@@H]2[C@]31C(=N[C@H]([C@@H]3[C@H](C)C(=C)[C@H]2O)Cc1ccccc1)O)C InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9-,15-14-/t18-,19+,23-,24-,25+,26-,27+,29-,30+/m0/s1 493.28 101706637 BXGC0029280 6-O-galloyl arbutin C19H20O11 KPFBMNKCSZQESS-WIMVFMHDSA-N Oc1ccc(cc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H20O11/c20-9-1-3-10(4-2-9)29-19-17(26)16(25)15(24)13(30-19)7-28-18(27)8-5-11(21)14(23)12(22)6-8/h1-6,13,15-17,19-26H,7H2/t13-,15-,16+,17-,19-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 424.1 3083924 BXGC0029281 n.a C21H26O6 GRJSIUBKDJRQIL-LCVOMWBQSA-N COC(=O)[C@H]1[C@H]2CC[C@H]3[C@]41CC[C@H]([C@]13[C@H](O[C@@H]4O2)O[C@@H](C1)c1cocc1)C InChI=1S/C21H26O6/c1-11-5-7-20-15-4-3-13(16(20)17(22)23-2)25-18(20)27-19-21(11,15)9-14(26-19)12-6-8-24-10-12/h6,8,10-11,13-16,18-19H,3-5,7,9H2,1-2H3/t11-,13-,14+,15+,16-,18+,19+,20+,21-/m1/s1 374.17 BXGC0029282 Sarcrassin E C21H28O5 SSRWHVBVQPAITB-WYLCAHHTSA-N COC(=O)/C/1=C/C=C(\CCC2=CCC[C@](C(=O)CC1)(C)OC2=O)/C(C)C InChI=1S/C21H28O5/c1-14(2)15-7-9-16-6-5-13-21(3,26-20(16)24)18(22)12-11-17(10-8-15)19(23)25-4/h6,8,10,14H,5,7,9,11-13H2,1-4H3/b15-8+,17-10+/t21-/m0/s1 methyl (4E,6E,11S)-11-methyl-10,15-dioxo-4-propan-2-yl-16-oxabicyclo[9.3.2]hexadeca-1(14),4,6-triene-7-carboxylate 360.19 16091635 CHEMBL470654 BXGC0029283 3,9-Diethyl-6-tridecanol C17H36O NWDHHLKROQOLMQ-UHFFFAOYSA-N CCCCC(CCC(CCC(CC)CC)O)CC InChI=1S/C17H36O/c1-5-9-10-16(8-4)12-14-17(18)13-11-15(6-2)7-3/h15-18H,5-14H2,1-4H3 3,9-diethyltridecan-6-ol 256.28 225882 BXGC0029284 n.a C20H34O3 DEOCJWKXSUALFJ-HPUSYDDDSA-N OC[C@@H]([C@]1(C)CCC2=C(C1)CC[C@H]1[C@]2(C)[C@H](O)CCC1(C)C)O InChI=1S/C20H34O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h15-17,21-23H,5-12H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 322.25 BXGC0029285 3,4-Dimethyl-3-cyclohexenylmethanal C9H14O NOJNKSAQZMVMFF-UHFFFAOYSA-N O=CC1CCC(=C(C1)C)C InChI=1S/C9H14O/c1-7-3-4-9(6-10)5-8(7)2/h6,9H,3-5H2,1-2H3 3,4-dimethylcyclohex-3-ene-1-carbaldehyde 138.1 537551 BXGC0029286 cycloartenol C30H50O ONQRKEUAIJMULO-WDDGIKRVSA-N CC(=CCCC([C@H]1CC[C@@]2([C@]1(C)CCC13C2CCC2C3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22-,23?,24?,25+,27-,28+,29?,30?/m1/s1 426.39 3010871 BXGC0029287 ABIESADINE N C21H30O3 QBAITYMIZWFOLG-DUXKGJEZSA-N COC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)(C)C InChI=1S/C21H30O3/c1-19(2,24-5)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)23/h8-9,13,17H,6-7,10-12H2,1-5H3,(H,22,23)/t17-,20-,21-/m1/s1 330.22 46230129 CHEMBL603823 BXGC0029288 5alpha-Hydroxy-3,5beta,8abeta-trimethyl-2,4,4aalpha,5,6,7,8,8a,9,9abeta-decahydronaphtho[2,3-b]furan-2-one C15H22O3 MRZXHHLSYHIZNO-CTHBEMJXSA-N O=C1O[C@@H]2C(=C1C)C[C@@H]1[C@](C2)(C)CCC[C@@]1(C)O InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h11-12,17H,4-8H2,1-3H3/t11-,12+,14+,15+/m0/s1 (4aR,5R,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one 250.16 101505289 BXGC0029289 2,4-Di-O-(E-p-coumaroyl)afzelin C39H32O14 KMOHJUXDKSMQOG-NCLAQALISA-N Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6+,17-7+/t20-,34+,35-,38+,39-/m0/s1 [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 724.18 11765457 CHEMBL1642586 BXGC0029290 Desulphosinigrin C10H17NO6S NMXWTQFCMCVSFH-IZZDOVSWSA-N C=CC/C(=N\O)/SC1OC(CO)C(C(C1O)O)O InChI=1S/C10H17NO6S/c1-2-3-6(11-16)18-10-9(15)8(14)7(13)5(4-12)17-10/h2,5,7-10,12-16H,1,3-4H2/b11-6+ [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxybut-3-enimidothioate 279.08 9601716 BXGC0029291 Diphyllin C21H16O7 VMEJANRODATDOF-UHFFFAOYSA-N COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)O InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one 380.09 100492 64979 CHEMBL221190 BXGC0029292 2',6-Dimethoxy BDE-68 C14H10Br4O3 RUJCIUYVRUQTQY-UHFFFAOYSA-N COc1cc(Br)cc(c1Oc1cc(Br)cc(c1OC)Br)Br InChI=1S/C14H10Br4O3/c1-19-11-5-7(15)4-10(18)14(11)21-12-6-8(16)3-9(17)13(12)20-2/h3-6H,1-2H3 1,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)-3-methoxybenzene 541.74 11978812 CHEMBL221215 BXGC0029293 n.a C32H38O20 UPVDFUGORYNXMW-WOVBISJISA-N OC[C@]1(O)CO[C@@H]([C@H]1O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)CO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C32H38O20/c1-10-19(38)22(41)24(43)29(48-10)46-7-17-20(39)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3/t10-,17-,19-,20-,2 742.2 BXGC0029294 3beta-Hydroxy-27-norcycloarta-23-ene-25-one C29H46O2 WNTCMDLOMSFFPE-GXBJFGSMSA-N CC(=O)/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1 426.35 21626061 CHEMBL523455 BXGC0029295 camelliaside B C32H38O19 LLPRITPJQPQXIR-BVDHFOMSSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-,21+ 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 726.2 25115190 CHEMBL501769 BXGC0029296 4-Methylhexyl isobutyrate C11H22O2 XSGWKQYSBYNOGB-UHFFFAOYSA-N CCC(CCCOC(=O)C(C)C)C InChI=1S/C11H22O2/c1-5-10(4)7-6-8-13-11(12)9(2)3/h9-10H,5-8H2,1-4H3 4-methylhexyl 2-methylpropanoate 186.16 91691581 BXGC0029297 (7R,8S)-7,8-Epoxy-6alpha-hydroxyabieta-9(11),13-dien-12-one C20H28O3 VNEORENRGFLDMN-DSJDWBEOSA-N O[C@H]1[C@H]2O[C@@]32C=C(C(C)C)C(=O)C=C3[C@@]2([C@@H]1C(C)(C)CCC2)C InChI=1S/C20H28O3/c1-11(2)12-10-20-14(9-13(12)21)19(5)8-6-7-18(3,4)16(19)15(22)17(20)23-20/h9-11,15-17,22H,6-8H2,1-5H3/t15-,16+,17-,19-,20+/m1/s1 316.2 101664164 BXGC0029298 chamaejasmin B C32H26O10 BTCICADMSGBCKA-KOUWNTBJSA-N COc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28-,31-,32-/m0/s1 (2R,3R)-3-[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 570.15 71307003 CHEMBL2375492 BXGC0029299 Cimicifugic Acid B C21H20O11 YVHLLZXSGPDXOA-ZHBFVYIWSA-N COc1ccc(cc1O)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1 (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid 448.1 6449880 CHEMBL500586 BXGC0029300 3,5,3',4'-Tetrahydroxy-6,7,8-trimethoxyflavone C18H16O9 OFGHNZOBBMHLFF-UHFFFAOYSA-N COc1c(OC)c(OC)c(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O InChI=1S/C18H16O9/c1-24-16-12(22)10-11(21)13(23)14(7-4-5-8(19)9(20)6-7)27-15(10)17(25-2)18(16)26-3/h4-6,19-20,22-23H,1-3H3 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7,8-trimethoxychromen-4-one 376.08 44260067 BXGC0029301 Genipinic acid C11H14O6 GEWMGBJPZDGMSS-DLSRMIIKSA-N CC(=O)OC(C(=O)O)[C@@H]1CCC2=C1[C@@H](O)OC2 InChI=1S/C11H14O6/c1-5(12)17-9(10(13)14)7-3-2-6-4-16-11(15)8(6)7/h7,9,11,15H,2-4H2,1H3,(H,13,14)/t7-,9?,11+/m1/s1 2-acetyloxy-2-[(3S,4R)-3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetic acid 242.08 5317551 BXGC0029302 Glucoclionasterol C35H60O6 NPJICTMALKLTFW-VPFCYKORSA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 576.44 12309067 CHEMBL448133 BXGC0029303 Hosenkol D C30H52O4 ZJTHRROCYWSECP-IOKKDDRBSA-N OC[C@]1(CCC=C(C)C)CC[C@@]2([C@@H]([C@H]1O)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO)O)C InChI=1S/C30H52O4/c1-20(2)8-7-13-30(19-32)17-16-28(5)21(25(30)34)9-10-23-26(3)14-12-24(33)27(4,18-31)22(26)11-15-29(23,28)6/h8,21-25,31-34H,7,9-19H2,1-6H3/t21-,22-,23-,24+,25-,26+,27+,28-,29-,30+/m1/s1 (1R,2S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-2,7-bis(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-(4-methylpent-3-enyl)-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-1,8-diol 476.39 101677511 BXGC0029304 Schiarisanrin E C27H30O8 CGWKMZYZZCWGCK-QJVABPDRSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](C)[C@@H](C)CC2=CC(=C(C(=O)C32c2c1cc1OCOc1c2OC3)OC)OC)/C InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21+,27?/m0/s1 482.19 101756584 BXGC0029305 Nuatigenin C27H42O4 SJROPARLIKUIGX-SGKAZYAESA-N OC[C@@]1(C)CO[C@]2(C1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-16-23-22(31-27(16)13-24(2,14-28)15-30-27)12-21-19-6-5-17-11-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1 430.31 9547212 BXGC0029306 7,2'-Dihydroxy-3',4'-dimethoxyisoflavone C17H14O6 NBYYPWKEQRNADF-UHFFFAOYSA-N COc1c(OC)ccc(c1O)c1coc2c(c1=O)ccc(c2)O InChI=1S/C17H14O6/c1-21-13-6-5-10(16(20)17(13)22-2)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-8,18,20H,1-2H3 7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)chromen-4-one 314.08 5359024 BXGC0029307 n.a C116H80O74 WUDHYERIAGRCQK-ZJGWBQHCSA-N O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@H]4[C@@H]([C@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1c1c(C InChI=1S/C116H80O74/c117-36-1-22(2-37(118)65(36)133)100(157)172-19-54-91(94-97(114(171)177-54)186-109(166)30-13-48(129)71(139)81(149)59(30)57-27(106(163)183-94)10-45(126)69(137)79(57)147)181-112(169)34-15-50(131)75(143)87(155)89(34)175-52-17-32-63(85(153) 2656.25 BXGC0029308 n.a C30H50O3 FCAUUNRKGRZMEJ-GRTLOISGSA-N OC[C@@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)[C@@H](O)C[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C InChI=1S/C30H50O3/c1-18(17-31)19-10-12-27(4)14-15-29(6)20(25(19)27)8-9-21-28(5)13-11-23(32)26(2,3)22(28)16-24(33)30(21,29)7/h18-22,24-25,31,33H,8-17H2,1-7H3/t18-,19-,20+,21+,22-,24-,25+,27+,28+,29+,30-/m0/s1 458.38 76313952 CHEMBL3109388 BXGC0029309 OCHRACEOLIDE E C30H44O4 FOKMPXXMXCCMNO-FDZGXQMLSA-N OC[C@]12CC[C@@]3([C@H]([C@@H]2[C@H]2[C@@H](C1)OC(=O)C2=C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H44O4/c1-17-23-19(34-25(17)33)15-30(16-31)14-13-28(5)18(24(23)30)7-8-21-27(4)11-10-22(32)26(2,3)20(27)9-12-29(21,28)6/h18-21,23-24,31H,1,7-16H2,2-6H3/t18-,19+,20-,21+,23+,24+,27-,28+,29+,30-/m0/s1 468.32 44584469 CHEMBL462966 BXGC0029310 Abyssinone Ii C20H20O4 NLTOTZSPOYWSSP-IBGZPJMESA-N CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2)O)C InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1 (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 324.14 7330517 CHEMBL558103 BXGC0029311 n.a C15H25BrO DDROGZIGNULDJY-VNHYZAJKSA-N C=C[C@](CC[C@@H]1C(=C)CC[C@@H](C1(C)C)Br)(O)C InChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,12-13,17H,1-2,7-10H2,3-5H3/t12-,13+,15-/m1/s1 300.11 BXGC0029312 n.a C32H52O6 KGOFXTUWAUPMBJ-HKYQCHJOSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)C[C@@H](O)[C@@H]1[C@]3(C)C[C@H]([C@@H]([C@@]1(C)CO)OC)O)C)C InChI=1S/C32H52O6/c1-18-11-12-32(27(36)38-8)14-13-30(5)20(24(32)19(18)2)9-10-23-28(3)15-22(35)26(37-7)29(4,17-33)25(28)21(34)16-31(23,30)6/h9,18-19,21-26,33-35H,10-17H2,1-8H3/t18-,19+,21-,22-,23-,24+,25-,26+,28-,29+,30-,31-,32+/m1/s1 532.38 BXGC0029313 n.a C32H52O6 WSRCYAVUDSOXNB-BCDMKDIBSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@@H]1C(=O)C)C=O)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CCC[C@]2(C)CC)O InChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20-,21-,22+,23+,24+,25-,26+,28-,29-,30-,31+,32+/m0/s1 532.38 BXGC0029314 n.a C41H68O14 FVFSMBDVZVUETN-CMBWPBKQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25- 784.46 23304591 BXGC0029315 n.a C15H15NO2 JZUOCQXDQFRPAF-CQSZACIVSA-N O[C@@H](c1ccccc1)CN=C(c1ccccc1)O InChI=1S/C15H15NO2/c17-14(12-7-3-1-4-8-12)11-16-15(18)13-9-5-2-6-10-13/h1-10,14,17H,11H2,(H,16,18)/t14-/m1/s1 N-[(2S)-2-hydroxy-2-phenylethyl]benzamide 241.11 6542363 BXGC0029316 LITSEACUBEBIC ACID C9H14O3 DIGXYNABEMPJKO-YDFGWWAZSA-N OC(=O)/C(=C/C=C/C(O)(C)C)/C InChI=1S/C9H14O3/c1-7(8(10)11)5-4-6-9(2,3)12/h4-6,12H,1-3H3,(H,10,11)/b6-4+,7-5+ (2E,4E)-6-hydroxy-2,6-dimethylhepta-2,4-dienoic acid 170.09 76312534 CHEMBL2271746 BXGC0029317 (13R)-1alpha-(Benzoyloxy)-2alpha,8-dihydroxy-3alpha,7alpha-diacetoxypimara-15-ene-11,14-dione C31H38O10 XLRIHDFQQHCYGO-FYEHOKTBSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(35)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22-,23+,24+,25-,29-,30-,31-/m0/s1 [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-2,9-diacetyloxy-7-ethenyl-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-4-yl] benzoate 570.25 101228590 BXGC0029318 n.a C47H80O18 GELOPBLVWSJPGZ-PVSLXOKLSA-N OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C[C@]3([C@@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-42-38(59)35(56)33(54)27(63-42)20-61-40-36(57)31(52)25(51)19-60-40)22-11-14-46(7)30(22)23(49)16-29-44(5)17-24(50)39(43(3,4)28(44)12-15-45(29,46)6)64-41-37(58)34(55)32(53)26(18-48)62-41/h10,22-42,48-59H,9,11-20H2,1 932.53 BXGC0029319 (+)-alpha-Longipinene C15H24 HICYDYJTCDBHMZ-UKTARXLSSA-N CC1=CC[C@@H]2[C@H]3[C@H]1[C@]2(C)CCCC3(C)C InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13+,15-/m1/s1 204.19 16217635 BXGC0029320 geniposide C17H24O10 IBFYXTRXDNAPMM-QZTNVZDFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2C(=CC3)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8?,10-,11?,12-,13+,14-,16+,17+/m1/s1 methyl (1S)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 388.14 16760120 CHEMBL1718933 BXGC0029321 15-Phenylpentadecanoic acid C21H34O2 BKXIGVQZLPZYLM-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCCCc1ccccc1 InChI=1S/C21H34O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,1-10,12,15-16,19H2,(H,22,23) 15-phenylpentadecanoic acid 318.26 2737151 BXGC0029322 Pinoresinol-4-O-Beta-Monoglycoside C26H32O11 QLJNETOQFQXTLI-WMYFGKAISA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 520.19 486614 CHEMBL1083218 BXGC0029323 n.a C22H24O9 JFLVGRGATGWONA-LNBCOLIQSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2OC)c2ccc(cc2cc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O9/c1-28-14-8-11-4-3-10-7-12(24)5-6-13(10)16(11)21(29-2)20(14)31-22-19(27)18(26)17(25)15(9-23)30-22/h3-8,15,17-19,22-27H,9H2,1-2H3/t15-,17-,18+,19-,22+/m1/s1 432.14 BXGC0029324 cycloastragenol C30H50O5 WENNXORDXYGDTP-IZEKEORKSA-N O[C@H]1C[C@@]2([C@]([C@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)(C)CCC13[C@H]2C[C@H](O)[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28-,29?,30+/m0/s1 490.37 53486374 BXGC0029325 n.a C34H52O7 MQRITWSHKHGVDI-IKIZNFIJSA-N CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)CCC)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C34H52O7/c1-7-9-10-11-12-13-14-16-27(35)40-21-24-18-25-29-31(5,6)33(29,41-28(36)15-8-2)19-23(4)34(25,39)26-17-22(3)30(37)32(26,38)20-24/h17-18,23,25-26,29,38-39H,7-16,19-21H2,1-6H3/t23-,25+,26-,29-,32-,33+,34-/m1/s1 572.37 24813123 CHEMBL464917 BXGC0029326 n.a C48H32O32 YDNXDUZWBXBHAR-INFLCGPYSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@H]1C(=CC(=O)C([C@@]1(O5)O)(O)O)C(=O)O[C@H]24)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)47(70,71)48(72)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63) 1120.09 BXGC0029327 n.a C16H14O5 XAKUGDJGEOYRCM-MRXNPFEDSA-N COc1ccc(cc1O)[C@H]1CC(=O)c2c(O1)ccc(c2)O InChI=1S/C16H14O5/c1-20-15-4-2-9(6-13(15)19)16-8-12(18)11-7-10(17)3-5-14(11)21-16/h2-7,16-17,19H,8H2,1H3/t16-/m1/s1 286.08 BXGC0029328 18alpha-Hydroglycyrrhetic acid C29H44O6 DQJMQSQDWCQFBD-LJYRQACQSA-N O=C1C=C2C([C@]3(C1[C@@]1(C)CCC(C(C1CC3)(C)C)O)C)(C)CC[C@@]1(C2(O)C[C@](O)(CC1)C(=O)O)C InChI=1S/C29H44O6/c1-23(2)18-7-10-27(6)21(25(18,4)9-8-20(23)31)17(30)15-19-26(27,5)13-11-24(3)12-14-28(34,22(32)33)16-29(19,24)35/h15,18,20-21,31,34-35H,7-14,16H2,1-6H3,(H,32,33)/t18?,20?,21?,24-,25-,26?,27+,28+,29?/m0/s1 (2R,4aS,6bR,12aS)-2,10,14b-trihydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid 488.31 5318119 BXGC0029329 monotropein C16H22O11 HPWWQPXTUDMRBI-NJPMDSMTSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](O)(CO)C=C3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1 (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid 390.12 73466 BXGC0029330 n.a C13H16O10 GDVRUDXLQBVIKP-YUGVXFKWSA-N OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m0/s1 332.07 124708172 BXGC0029331 solasodine C27H43NO2 KWVISVAMQJWJSZ-TUFZIJDDSA-N CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17?,19-,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1 413.33 6432036 BXGC0029332 n.a C26H28N2O9 MYJKHRHLAAMOED-NSPHAYDTSA-N C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2[C@@H]([C@H]1Cc1n2ccc2c1nc1c2cccc1)C(=O)O InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(18(14)24(33)34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-8,11,14,17-18,20-23,25-26,29-32H,1,9-10H2,(H,33,34)/t11-,14+,17-,18-,20-,21+,22-,23-,25+,26+/m1/s1 512.18 10459072 BXGC0029333 3-Methylbutyl beta-D-glucopyranoside C11H22O6 PPOCTRFLRHRTTR-KAMPLNKDSA-N OC[C@H]1O[C@@H](OCCC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H22O6/c1-6(2)3-4-16-11-10(15)9(14)8(13)7(5-12)17-11/h6-15H,3-5H2,1-2H3/t7-,8-,9+,10-,11-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol 250.14 10848285 BXGC0029334 Pterosterone C27H44O7 UMMBJCYNGLCGEF-RUXDBFLZSA-N OC(C(C)C)C[C@H]([C@@](C1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18?,20+,21-,22?,23+,24+,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 11317614 BXGC0029335 6-(4-Hydroxyphenyl)-1,3-benzodioxole-5-carbaldehyde C14H10O4 CJLFWRBPNXIPHA-UHFFFAOYSA-N O=Cc1cc2OCOc2cc1c1ccc(cc1)O InChI=1S/C14H10O4/c15-7-10-5-13-14(18-8-17-13)6-12(10)9-1-3-11(16)4-2-9/h1-7,16H,8H2 6-(4-hydroxyphenyl)-1,3-benzodioxole-5-carbaldehyde 242.06 15549895 BXGC0029336 Safflomin C C30H30O14 UCXUCVMTWJPTSS-BSUGEMKNSA-N OCC1OC(C(C(C1O)O)O)C1(O)C(=O)/C(=C(\C=C\c2ccc(cc2)O)/O)/C(=C(C1=O)C(c1ccc(cc1)O)CC(=O)O)O InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36)/b10-3+,22-18+ 3-[(3E)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]-3-(4-hydroxyphenyl)propanoic acid 614.16 42607658 BXGC0029337 Paxillosterone C28H46O8 FWHGDMDGGPTQCK-RADOCEPBSA-N O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](C[C@](C(C)C)(O)C)O)(O)C InChI=1S/C28H46O8/c1-14(2)26(5,34)13-22(33)27(6,35)21-7-8-28(36)16-10-17(29)15-9-18(30)19(31)11-24(15,3)23(16)20(32)12-25(21,28)4/h10,14-15,18-23,30-36H,7-9,11-13H2,1-6H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 510.32 15839567 BXGC0029338 n.a C35H60O6 NPJICTMALKLTFW-DOMDMHQBSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1 576.44 BXGC0029339 Isopinocampheol C10H18O REPVLJRCJUVQFA-UHFFFAOYSA-N OC1CC2CC(C1C)C2(C)C InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3 4,6,6-trimethylbicyclo[3.1.1]heptan-3-ol 154.14 99038 BXGC0029340 8,14-Cedranoxide C15H24O WHMSWWROVUQISG-UHFFFAOYSA-N CC1CCC2C31CCC1(C(C3)C2(C)CO1)C InChI=1S/C15H24O/c1-10-4-5-11-13(2)9-16-14(3)6-7-15(10,11)8-12(13)14/h10-12H,4-9H2,1-3H3 220.18 566139 BXGC0029341 n.a C25H38O5 ISSYTMWXBGIZDF-MSLVPRIHSA-N OC/C/1=C/C[C@@](C)(C/C=C/C(O)(C)C)/C=C/[C@@H]([C@@]2([C@@H](CC1)O2)C)OC(=O)C=C(C)C InChI=1S/C25H38O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-16,20-21,26,28H,8-9,13-14,17H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m0/s1 418.27 BXGC0029342 dimethoxy[?] C20H21NO4 BKWGMBUSNLTNQE-HNNXBMFYSA-N COc1cc2CC[C@@H]3N(c2cc1OC)CCc1c3cc2OCOc2c1 InChI=1S/C20H21NO4/c1-22-17-8-13-3-4-15-14-9-20-19(24-11-25-20)7-12(14)5-6-21(15)16(13)10-18(17)23-2/h7-10,15H,3-6,11H2,1-2H3/t15-/m0/s1 339.15 6482977 BXGC0029343 n.a C35H60O7 WDZXYNFQDMBPPE-MSDMTHFISA-N CCCCCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCC(=O)C[C@@H]1CC[C@H](O1)CC1=C[C@H](OC1=O)C)O)O InChI=1S/C35H60O7/c1-3-4-5-6-7-8-9-10-11-14-17-31(37)33-21-22-34(42-33)32(38)18-15-12-13-16-28(36)25-30-20-19-29(41-30)24-27-23-26(2)40-35(27)39/h23,26,29-34,37-38H,3-22,24-25H2,1-2H3/t26-,29+,30+,31-,32+,33+,34+/m1/s1 592.43 BXGC0029344 n.a C36H38O10 GBTLVSSBBNBMQD-CZMQKNOHSA-N CC(=O)O[C@H]1CC[C@]2([C@@]([C@@]1(C)C(=O)O)(O)[C@H](OC(=O)c1ccccc1)[C@@H]([C@@H]1[C@@H]2Cc2occc2[C@@H]1C)OC(=O)c1ccccc1)C InChI=1S/C36H38O10/c1-20-24-16-18-43-26(24)19-25-28(20)29(45-31(38)22-11-7-5-8-12-22)30(46-32(39)23-13-9-6-10-14-23)36(42)34(25,3)17-15-27(44-21(2)37)35(36,4)33(40)41/h5-14,16,18,20,25,27-30,42H,15,17,19H2,1-4H3,(H,40,41)/t20-,25-,27-,28-,29+,30+,34+,35+, (3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-3-acetyloxy-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 630.25 10627788 BXGC0029345 Violanone C17H16O6 ILOKNKKFXJKHMB-UHFFFAOYSA-N COc1c(ccc(c1O)OC)C1COc2c(C1=O)ccc(c2)O InChI=1S/C17H16O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-7,12,18,20H,8H2,1-2H3 7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one 316.09 24772948 BXGC0029346 Neocurcumenol C15H22O2 JWRBAZYQWTVQSD-TUKIKUTGSA-N CC(=C1C[C@]23O[C@]1(O)CC(=C3CC[C@@H]2C)C)C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11,16H,5-8H2,1-4H3/t11-,14-,15+/m0/s1 234.16 10933423 BXGC0029347 n.a C22H36O7 ZVVJVAKXIGRPRA-YKJMWPBOSA-N CO[C@H]1O[C@@H]([C@H]([C@]1(O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O)O)OC InChI=1S/C22H36O7/c1-13-7-8-15-20(2,10-6-11-21(15,3)18(24)25)14(13)9-12-22(26)16(23)17(27-4)29-19(22)28-5/h14-17,19,23,26H,1,6-12H2,2-5H3,(H,24,25)/t14-,15+,16-,17+,19+,20+,21+,22-/m1/s1 412.25 BXGC0029348 n.a C13H16O4 PKROQYBIPGTTND-UHFFFAOYSA-N COc1cc(O)c(c(c1C=O)O)CC=C(C)C InChI=1S/C13H16O4/c1-8(2)4-5-9-11(15)6-12(17-3)10(7-14)13(9)16/h4,6-7,15-16H,5H2,1-3H3 236.1 BXGC0029349 Glucotropaeolin C14H19NO9S2.K UYCWNAZWHVREMO-XLUSCXMISA-M OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O.[K+] InChI=1S/C14H19NO9S2.K/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8;/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22);/q;+1/p-1/b15-10+;/t9-,11-,12+,13-,14+;/m1./s1 potassium;[(E)-[2-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate 408.04 23698846 BXGC0029350 n.a C13H14O5 HYZRWYQBGNTGTK-YGOYTEALSA-N COc1cc(ccc1O)[C@H]1OC[C@@H]2[C@@H]1COC2=O InChI=1S/C13H14O5/c1-16-11-4-7(2-3-10(11)14)12-8-5-18-13(15)9(8)6-17-12/h2-4,8-9,12,14H,5-6H2,1H3/t8-,9+,12+/m0/s1 250.08 BXGC0029351 Discorhabdine A C18H14BrN3O2S IMRWMDAHKYBDMQ-DDBGAENHSA-N O=C1C[C@H]2S[C@H]3C[C@]2(C=C1Br)C1=C(N3)C(=O)c2c3C1=NCCc3c[nH]2 InChI=1S/C18H14BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h4,6,10-11,21-22H,1-3,5H2/t10-,11+,18+/m1/s1 415 CHEMBL488771 BXGC0029352 n.a C20H34O4 QPLXPTUEQLEOGR-KMTFSWQUSA-N OC[C@@H]([C@@]1(C)CC[C@]2([C@H](C1)CC=C1[C@@H]2C[C@@H](O)[C@H](C1(C)C)O)C)O InChI=1S/C20H34O4/c1-18(2)13-6-5-12-10-19(3,16(23)11-21)7-8-20(12,4)14(13)9-15(22)17(18)24/h6,12,14-17,21-24H,5,7-11H2,1-4H3/t12-,14-,15+,16-,17+,19-,20-/m0/s1 338.25 BXGC0029353 4-(3-methyl-2-butenoxy)phenol C11H14O2 QAHFPRYLZONICJ-UHFFFAOYSA-N CC(=CCOc1ccc(cc1)O)C InChI=1S/C11H14O2/c1-9(2)7-8-13-11-5-3-10(12)4-6-11/h3-7,12H,8H2,1-2H3 4-(3-methylbut-2-enoxy)phenol 178.1 11435274 BXGC0029354 Phellatin C26H30O12 BQLZQPGWNVTIHR-AWGWVDLJSA-N OCC1O[C@@H](Oc2cc3oc(c4ccc(cc4)O)c(c(=O)c3c(c2CCC(O)(C)C)O)O)C([C@H]([C@@H]1O)O)O InChI=1S/C26H30O12/c1-26(2,35)8-7-13-14(37-25-23(34)21(32)19(30)16(10-27)38-25)9-15-17(18(13)29)20(31)22(33)24(36-15)11-3-5-12(28)6-4-11/h3-6,9,16,19,21,23,25,27-30,32-35H,7-8,10H2,1-2H3/t16?,19-,21+,23?,25-/m1/s1 3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 534.17 44258781 BXGC0029355 Pregnenolone C21H32O2 ORNBQBCIOKFOEO-QGVNFLHTSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 316.24 8955 DB02789 PLO 50375319 CHEMBL253363 BXGC0029356 Maplexin D C20H20O13 MAAFPSYEXHLRIU-LTCOOKNTSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C20H20O13/c21-5-13-18(33-20(30)8-3-11(24)16(27)12(25)4-8)17(28)14(6-31-13)32-19(29)7-1-9(22)15(26)10(23)2-7/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1 [(3S,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate 468.09 56835120 CHEMBL1933683 BXGC0029357 teucladiol C15H26O2 ZNMYSAIHYWXIRW-AHDPXTMNSA-N CC([C@@H]1CCC(=C)[C@H]2[C@H]([C@@H]1O)[C@@](C)(O)CC2)C InChI=1S/C15H26O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)13(12)14(11)16/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14+,15-/m0/s1 (1S,3aR,7S,8R,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,8-diol 238.19 16046185 BXGC0029358 Glycyrdione A C25H28O5 VDOHBGQSFOWYTB-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C(=O)CC(=O)c1cc(CC=C(C)C)c(cc1O)O)C InChI=1S/C25H28O5/c1-15(2)5-7-17-11-18(9-10-21(17)26)22(27)13-24(29)20-12-19(8-6-16(3)4)23(28)14-25(20)30/h5-6,9-12,14,26,28,30H,7-8,13H2,1-4H3 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propane-1,3-dione 408.19 15742118 50441630 CHEMBL2437373 BXGC0029359 n.a C15H20Br2O2 WHFAQDLZVFPXLA-ONAWRNRTSA-N CC(=C)[C@@H]1O[C@@H]2[C@]3(C1)[C@@](O2)(C)[C@@H](Br)C=C(C3(C)C)Br InChI=1S/C15H20Br2O2/c1-8(2)9-7-15-12(18-9)19-14(15,5)11(17)6-10(16)13(15,3)4/h6,9,11-12H,1,7H2,2-5H3/t9-,11+,12+,14-,15+/m1/s1 389.98 23426794 BXGC0029360 Ochrolifuanine A C29H36N4 WPRCHZNIQPXBQO-IWOKYBKVSA-N CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cccc1)Nc1c3cccc1 InChI=1S/C29H36N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,23,26-27,29-32H,2,11-17H2,1H3/t18-,19-,23?,26+,27-,29?/m0/s1 (2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine 440.29 44559929 CHEMBL459625 BXGC0029361 Usimine A C24H25NO10 SCYWZWOOQQSOPH-KMGGXTPGSA-N COC(=O)CC[C@@H](C(=O)O)/N=C(/C1=C(O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O)\C InChI=1S/C24H25NO10/c1-9-19(29)17(11(3)26)21-18(20(9)30)24(4)14(35-21)8-13(27)16(22(24)31)10(2)25-12(23(32)33)6-7-15(28)34-5/h8,12,27,29-30H,6-7H2,1-5H3,(H,32,33)/b25-10+/t12-,24-/m0/s1 487.15 CHEMBL514108 BXGC0029362 Taxezopidine F C28H40O10 FUBMOVYEQAHKMA-WDKHEYHYSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](O)C[C@@H]([C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)O)C)OC(=O)C)OC(=O)C InChI=1S/C28H40O10/c1-12-19(33)10-18-24(36-15(4)30)23-13(2)20(34)11-21(35-14(3)29)28(23,9)26(38-17(6)32)25(37-16(5)31)22(12)27(18,7)8/h18-21,23-26,33-34H,2,10-11H2,1,3-9H3/t18-,19-,20-,21-,23-,24+,25+,26-,28+/m0/s1 536.26 10744913 CHEMBL290599 BXGC0029363 n.a C35H26O8 DHTHKPNODOWMKF-LSHZFYPFSA-N O=Cc1ccc2c(c1)[C@H](c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)[C@@H](O2)c1ccc(cc1)O InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H/t31-,32+,34+,35-/m0/s1 574.16 BXGC0029364 Rutaevine acetate C28H32O10 YBJGIQUVRQCMSY-HOVZVZJHSA-N CC(=O)O[C@H]1C(=O)C2C(C)(C)OC3C2(C2[C@]1(C)[C@@]14O[C@@H]1C(=O)OC(C4(CC2)C)c1cocc1)COC(=O)C3 InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15?,16?,19?,20?,21-,22+,25?,26-,27?,28+/m0/s1 528.2 5321030 BXGC0029365 beta-Homocyclocitral C11H18O VHTFHZGAMYUZEP-UHFFFAOYSA-N O=CCC1=C(C)CCCC1(C)C InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3 2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde 166.14 61124 CHEMBL3184950 BXGC0029366 n.a C20H18O5 OAUHNCIOZPVXOD-FQEVSTJZSA-N Cc1cc2c(o1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CC(=O)C(=C2C)C InChI=1S/C20H18O5/c1-8-5-11-17(23)15-13(21)6-12-9(2)10(3)14(22)7-20(12,4)16(15)18(24)19(11)25-8/h5-6,23-24H,7H2,1-4H3/t20-/m0/s1 (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1H-naphtho[2,1-f][1]benzofuran-2,6-dione 338.12 44577119 CHEMBL513673 BXGC0029367 2',4'-Dihydroxy-6'-methoxy-5'-methylchalkon C17H16O4 PVTAUQXAGOXGNJ-UHFFFAOYSA-N COc1c(C(=O)C=Cc2ccccc2)c(O)cc(c1C)O InChI=1S/C17H16O4/c1-11-14(19)10-15(20)16(17(11)21-2)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3 1-(4,6-dihydroxy-2-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one 284.1 85126781 BXGC0029368 METHYL DEHYDROABIETATE C21H30O2 PGZCJOPTDHWYES-HMXCVIKNSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1 methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate 314.22 14697 CHEMBL12798 BXGC0029369 2,3-Dihydro-2alpha-guaiacyl-3beta-methyl-7-methoxybenzofuran-5-carbaldehyde C18H18O5 CGGSDUVYXCMYHX-BTDLBPIBSA-N O=Cc1cc(OC)c2c(c1)[C@H](C)[C@H](O2)c1ccc(c(c1)OC)O InChI=1S/C18H18O5/c1-10-13-6-11(9-19)7-16(22-3)18(13)23-17(10)12-4-5-14(20)15(8-12)21-2/h4-10,17,20H,1-3H3/t10-,17-/m0/s1 (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde 314.12 101663167 BXGC0029370 Leoheteronone D C20H32O4 GJCMFIRSMWNKEA-LBXNTXCASA-N O[C@@H]1OC[C@@]2(C1)CC[C@]1(O2)[C@H](C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H32O4/c1-13-14(21)10-15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)11-16(22)23-12-19/h13,15-16,22H,5-12H2,1-4H3/t13-,15+,16-,18+,19+,20+/m1/s1 336.23 101774200 BXGC0029371 Isomaltulose C12H22O11 PVXPPJIGRGXGCY-IPFGBZKGSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@]([C@H]([C@@H]2O)O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol 342.12 10125936 BXGC0029372 Eucomic acid C11H12O6 XLGKDRSWPCQYAB-LLVKDONJSA-N OC(=O)C[C@@](C(=O)O)(Cc1ccc(cc1)O)O InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)/t11-/m1/s1 (2R)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid 240.06 23757219 CHEMBL1801775 BXGC0029373 beta-Carboline-1,3,4(2H)-trione C11H6N2O3 VRGUANBRNRLJRB-UHFFFAOYSA-N O=C1N=C(O)c2c(C1=O)c1ccccc1[nH]2 InChI=1S/C11H6N2O3/c14-9-7-5-3-1-2-4-6(5)12-8(7)10(15)13-11(9)16/h1-4,12H,(H,13,15,16) 9H-pyrido[3,4-b]indole-1,3,4-trione 214.04 10856837 CHEMBL2229717 BXGC0029374 Taxayuntin C35H44O13 IKDVXNASCSGIHM-UHFFFAOYSA-N CC(=O)OC1CC2OCC2(C2C1(C)C(OC(=O)C)C(OC(=O)c1ccccc1)C1=C(C)C(CC1(C2OC(=O)C)C(O)(C)C)O)OC(=O)C InChI=1S/C35H44O13/c1-17-23(40)15-34(32(6,7)42)26(17)27(47-31(41)22-12-10-9-11-13-22)29(45-19(3)37)33(8)24(44-18(2)36)14-25-35(16-43-25,48-21(5)39)28(33)30(34)46-20(4)38/h9-13,23-25,27-30,40,42H,14-16H2,1-8H3 672.28 5321662 BXGC0029375 n.a C40H56O4 JZYNFCPCWFSNOL-JFKYIWBLSA-N CC(c1cc2[C@H]3O[C@H]4[C@H](O[C@@H]3[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)c1cc(C(C)C)c(cc1[C@@]1([C@H]4C(C)(C)CCC1)C)O)C InChI=1S/C40H56O4/c1-21(2)23-17-25-27(19-29(23)41)39(9)15-11-13-37(5,6)35(39)33-31(25)43-34-32(44-33)26-18-24(22(3)4)30(42)20-28(26)40(10)16-12-14-38(7,8)36(34)40/h17-22,31-36,41-42H,11-16H2,1-10H3/t31-,32-,33+,34+,35-,36+,39-,40-/m1/s1 600.42 BXGC0029376 Nauclefincine C20H14N2O2 JLSINLYSAIUQQH-UHFFFAOYSA-N O=Cc1cccc2c1cc1c3[nH]c4c(c3CCn1c2=O)cccc4 InChI=1S/C20H14N2O2/c23-11-12-4-3-6-15-16(12)10-18-19-14(8-9-22(18)20(15)24)13-5-1-2-7-17(13)21-19/h1-7,10-11,21H,8-9H2 14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde 314.11 5320030 BXGC0029377 n.a C54H92O22 XQNOWZRKEGUVAA-NETOZLIZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]3([C@H]2CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C54H92O22/c1-24(2)10-9-16-53(8,76-48-44(68)40(64)37(61)28(73-48)22-69-46-42(66)38(62)34(58)25(3)70-46)31-12-11-30-51(31,6)18-14-32-52(30,7)17-13-29-50(4,5)33(15-19-54(29,32)23-57)74-49-45(41(65)36(60)27(21-56)72-49)75-47-43(67)39(63)35(59)26(20-5 1092.61 BXGC0029378 n.a C20H18O6 LNFFPTUYVDSHPV-LLVKDONJSA-N COc1cc2c(cc1OC)OCC[C@H]2C(=O)c1ccc2c(c1O)cco2 InChI=1S/C20H18O6/c1-23-17-9-14-11(5-7-26-16(14)10-18(17)24-2)19(21)13-3-4-15-12(20(13)22)6-8-25-15/h3-4,6,8-11,22H,5,7H2,1-2H3/t11-/m1/s1 354.11 BXGC0029379 Swertianolin C20H20O11 XMVBNLMKPMPWAX-DZUHBENNSA-N OC[C@@H]1O[C@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m0/s1 1,5-dihydroxy-3-methoxy-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 436.1 44144324 CHEMBL1901330 BXGC0029380 Humulone C21H30O5 VMSLCPKYRPDHLN-OAQYLSRUSA-M CC(=CCC1=C(O)[C@](C(=O)C(=C1[O-])C(=O)CC(C)C)(O)CC=C(C)C)C InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/p-1/t21-/m1/s1 (4R)-4,5-dihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate 361.2 25203320 BXGC0029381 darutoside C26H44O8 QWWPCQGHWWNGET-LCVVDEIYSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CCC2=C[C@@](CC[C@@H]32)(C)[C@H](CO)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 484.3 44715524 CHEMBL4105670 BXGC0029382 Raumitorine C22H26N2O4 DTDADHMBRZKXSC-BWYUNELBSA-N COc1ccc2c(c1)c1CCN3[C@H](c1[nH]2)C[C@H]1[C@H](C3)[C@@H](C)OC=C1C(=O)OC InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15+,17-,20+/m1/s1 382.19 12305207 BXGC0029383 przewaquinone A C19H18O4 CEHVTERMWMYLCP-UHFFFAOYSA-N OCc1coc2c1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C InChI=1S/C19H18O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,9,20H,3-4,7-8H2,1-2H3 1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 310.12 619402 CHEMBL578036 BXGC0029384 Negundoin D C23H36O6 GCQMZZDJVNUQJV-WDYVTMJNSA-N CO[C@H]1OC(=O)C[C@]21CC[C@@]1(O2)[C@H](C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C InChI=1S/C23H36O6/c1-14-7-8-16-20(3,4)17(27-15(2)24)9-10-21(16,5)23(14)12-11-22(29-23)13-18(25)28-19(22)26-6/h14,16-17,19H,7-13H2,1-6H3/t14-,16+,17+,19+,21+,22+,23-/m1/s1 408.25 46229720 CHEMBL602329 BXGC0029385 Surinamensin C22H28O6 LNEPYGTUEWFPKT-XSPAYHLVSA-N C/C=C/c1ccc(c(c1)OC)O[C@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C InChI=1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m0/s1 (1S,2S)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol 388.19 10691693 CHEMBL464934 BXGC0029386 cis-2-(2-Pentenyl)furan C9H12O KQMWMXVDLIDHGY-ARJAWSKDSA-N CC/C=C\Cc1ccco1 InChI=1S/C9H12O/c1-2-3-4-6-9-7-5-8-10-9/h3-5,7-8H,2,6H2,1H3/b4-3- 2-[(Z)-pent-2-enyl]furan 136.09 5370006 BXGC0029387 n.a C40H46O10 QKGOWVZVLXIPIY-AVUGDQANSA-N O=C(O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)C[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)OC(=O)c1ccccc1)C)O)C(O)(C)C)C)C=Cc1ccccc1 InChI=1S/C40H46O10/c1-23-29-21-40(38(5,6)46)22-30(43)24(2)34(40)35(50-37(45)28-16-12-9-13-17-28)36(48-26(4)42)39(29,7)32(47-25(3)41)20-31(23)49-33(44)19-18-27-14-10-8-11-15-27/h8-19,29-32,35-36,43,46H,1,20-22H2,2-7H3/t29-,30+,31+,32+,35-,36+,39+,40+/m1/s1 686.31 BXGC0029388 Gypenoside XI C48H82O17 OUGUAJZGGCBKHO-FOBFGKDDSA-N OC[C@H]1OC(O[C@](C2CC[C@@]3(C2C(O)CC2C3(C)CCC3C2(C)CCC(C3(C)C)OC2O[C@H](COC3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O17/c1-22(2)11-10-15-48(9,65-43-40(59)36(55)33(52)26(20-49)62-43)24-12-17-47(8)31(24)25(50)19-29-45(6)16-14-30(44(4,5)28(45)13-18-46(29,47)7)64-42-39(58)37(56)34(53)27(63-42)21-60-41-38(57)35(54)32(51)23(3)61-41/h11,23-43,49-59H,10,12-21H2, (2S,3R,4R,5R)-2-methyl-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[(14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopent 930.56 11535296 BXGC0029389 n.a C20H24O4 XIQXQZGEDPETFJ-HFQYIWAZSA-N CC(=CC[C@H](/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/C)O)C InChI=1S/C20H24O4/c1-13(2)8-9-16(21)14(3)10-11-23-18-12-19(22)24-17-7-5-6-15(4)20(17)18/h5-8,10,12,16,21H,9,11H2,1-4H3/b14-10+/t16-/m1/s1 328.17 BXGC0029390 Nodakenetin Tiglate C19H20O5 HHNCJFKRMZDTHW-QHQPLOKBSA-N C/C=C(/C(=O)OC([C@@H]1Oc2c(C1)cc1c(c2)oc(=O)cc1)(C)C)\C InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m1/s1 2-[(2R)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate 328.13 906523 CHEMBL1578874 BXGC0029391 hyoscyamide C36H36N2O8 FGAVHWSCPSBSMG-NAZWXXJZSA-N COc1cc(ccc1O)/C=C(/C(=C/c1ccc(c(c1)OC)O)/C(=NCCc1ccc(cc1)O)O)\C(=NCCc1ccc(cc1)O)O InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19-,30-20- (2Z,3Z)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methylidene]-N,N'-bis[2-(4-hydroxyphenyl)ethyl]butanediamide 624.25 5323554 CHEMBL448491 BXGC0029392 3,5,6-Trihydroxy-2-(3,4-dihydroxyphenyl)-7-(6-O-isovaleryl-beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one C26H28O14 JJDVTBGHKGLZLP-HMHWFSEDSA-N CC(CC(=O)OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C26H28O14/c1-9(2)5-16(29)37-8-15-19(31)22(34)24(36)26(40-15)39-14-7-13-17(20(32)18(14)30)21(33)23(35)25(38-13)10-3-4-11(27)12(28)6-10/h3-4,6-7,9,15,19,22,24,26-28,30-32,34-36H,5,8H2,1-2H3/t15-,19-,22+,24-,26-/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-methylbutanoate 564.15 100982655 BXGC0029393 quillaic acid C30H46O5 MQUFAARYGOUYEV-UAWZMHPWSA-N O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 486.33 101810 CHEMBL260060 BXGC0029394 2''-O-Rhamnosylicariside II C33H40O14 TVBJKPLTBPGHDJ-ZJTKNEERSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C33H40O14/c1-13(2)6-11-18-19(34)12-20(35)21-24(38)30(28(45-29(18)21)16-7-9-17(42-5)10-8-16)46-33-31(26(40)23(37)15(4)44-33)47-32-27(41)25(39)22(36)14(3)43-32/h6-10,12,14-15,22-23,25-27,31-37,39-41H,11H2,1-5H3/t14-,15-,22-,23-,25+,26+,27+,31+,32-, 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 660.24 5318987 BXGC0029395 Genameside D C23H34O15 BNXFBCBJALNHOV-AUOPOVQUSA-N OC[C@H]1O[C@@H](OCC2=CC[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H34O15/c1-33-20(32)10-7-35-21(38-23-19(31)17(29)15(27)12(5-25)37-23)13-8(2-3-9(10)13)6-34-22-18(30)16(28)14(26)11(4-24)36-22/h2,7,9,11-19,21-31H,3-6H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1 methyl (1S,4aS,7aS)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 550.19 11570273 CHEMBL2311861 BXGC0029396 n.a C27H44O AVSXSVCZWQODGV-OSLSSMLUSA-N O[C@@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC[C@H]2[C@H](CCC=C(C)C)C)C)C1)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27+/m0/s1 384.34 BXGC0029397 n.a C18H18O7 VLRYBJQMQSJMHB-CXZWRMMZSA-N C=CC1OC(=O)C=C2C31OC3[C@H]1OC(=O)[C@@]3(C1[C@]2(C)C1OC1[C@@H]3O)C InChI=1S/C18H18O7/c1-4-7-18-6(5-8(19)22-7)16(2)11-9(14(18)25-18)24-15(21)17(11,3)12(20)10-13(16)23-10/h4-5,7,9-14,20H,1H2,2-3H3/t7?,9-,10?,11?,12-,13?,14?,16+,17+,18?/m0/s1 346.11 5318454 BXGC0029398 n.a C17H24O3 WDXBWIUZRQRAPT-LLVKDONJSA-N COC(CC[C@H](c1cc2occ(c2cc1C)C)C)OC InChI=1S/C17H24O3/c1-11(6-7-17(18-4)19-5)14-9-16-15(8-12(14)2)13(3)10-20-16/h8-11,17H,6-7H2,1-5H3/t11-/m1/s1 276.17 BXGC0029399 3-(2-Ethylhexoxy)Propan-1-Amine C11H25NO DVFGEIYOLIFSRX-UHFFFAOYSA-N CCCCC(COCCCN)CC InChI=1S/C11H25NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-10,12H2,1-2H3 3-(2-ethylhexoxy)propan-1-amine 187.19 21499 CHEMBL1331832 BXGC0029400 .gamma.-HIMACHALENE C15H24 PUWNTRHCKNHSAT-KBPBESRZSA-N CC1=C[C@H]2[C@@H](CC1)C(=CCCC2(C)C)C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14-/m0/s1 (4aR,9aS)-2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene 204.19 6428535 BXGC0029401 Mulberrofuran T C44H44O9 XMXZFZDVDCIFKB-PZZKLQKOSA-N CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1O)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2CC=C(C)C)O)C InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3/t32-,33+,40-/m0/s1 [(1S,2R,6R)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone 716.3 102375662 BXGC0029402 4-O-methylpaeoniflorin C24H30O11 HBUSZOJOEGAJCJ-PHWFTUJASA-N OC[C@H]1O[C@@H](O[C@]23C[C@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O11/c1-21-10-23(30-2)14-8-24(21,33-19-17(28)16(27)15(26)13(9-25)32-19)22(14,20(34-21)35-23)11-31-18(29)12-6-4-3-5-7-12/h3-7,13-17,19-20,25-28H,8-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,20-,21+,22+,23-,24-/m1/s1 494.18 46882921 CHEMBL1079202 BXGC0029403 Vexibinol C25H28O6 SUPRHWQIFJRUCQ-QRQCRPRQSA-N CC(=CC[C@@H](C(=C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1O)O)C InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-23-24(25(18)30)21(29)12-22(31-23)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,22,26-28,30H,3,6,9,12H2,1-2,4H3/t15-,22+/m1/s1 (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 424.19 182214 BXGC0029404 3-OCTADECENE C18H36 OCKCCFAPMYQFLZ-UHFFFAOYSA-N CCCCCCCCCCCCCCC=CCC InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-18H2,1-2H3 octadec-3-ene 252.28 522442 BXGC0029405 magnolin C23H28O7 MFIHSKBTNZNJIK-ZPGKAZOCSA-N COc1cc(ccc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22-/m1/s1 (3R,3aS,6S,6aS)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 416.18 21722943 CHEMBL453302 BXGC0029406 n.a C20H36O2 JVLOQPOJKYSOJJ-HHUCQEJWSA-N OCC[C@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C20H36O2/c1-17(2)9-6-10-19(4)15(17)8-12-20(5)16(19)7-11-18(3,22-20)13-14-21/h15-16,21H,6-14H2,1-5H3/t15-,16+,18-,19-,20+/m0/s1 308.27 BXGC0029407 13,16alpha,17-Trihydroxy-ent-9(11)-kauren-19-oic acid C20H30O5 KSUJTHWJHKZHAD-PJKJDQBBSA-N OC[C@@]1(O)C[C@@]23C[C@@]1(O)CC=C3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O5/c1-16-6-3-7-17(2,15(22)23)13(16)4-8-18-10-19(24,9-5-14(16)18)20(25,11-18)12-21/h5,13,21,24-25H,3-4,6-12H2,1-2H3,(H,22,23)/t13-,16+,17+,18-,19-,20-/m0/s1 350.21 11428064 BXGC0029408 n.a C45H40ClNO18 ZHVZVSORYBCHGB-KZYPWKQKSA-N CC(=O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(=O)oc2c(c1O)ccc(c2Cl)O)c1ccc2c(c1O)[C@H](O)[C@@]13[C@@](C2=O)(O1)[C@@]1(O)C(=O)C=CC[C@]1(C[C@@H]3O)O InChI=1S/C45H40ClNO18/c1-20-37(62-21(2)48)27(63-31(53)12-8-6-4-3-5-7-11-30(52)47-34-36(55)24-15-16-25(49)33(46)38(24)64-41(34)58)18-26(61-20)22-13-14-23-32(35(22)54)40(57)43-29(51)19-42(59)17-9-10-28(50)44(42,60)45(43,65-43)39(23)56/h3-16,20,26-27,29,37,4 917.19 BXGC0029409 Bruguierin C C48H86O6 PNIOLRUIMUJAKL-MZOLOXAHSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@](C/C=C/C(OO)(C)C)(O)C)C)C InChI=1S/C48H86O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-42(50)53-41-35-40(49)48(9)38(44(41,4)5)30-34-46(7)39(48)28-27-36-37(29-33-45(36,46)6)47(8,51)32-25-31-43(2,3)54-52/h25,31,36-41,49,51-52H,10-24,26-30,32-35H2,1-9H3/b31-25+/t36-,37+,38+,3 [(1R,3S,5S,8R,9S,10R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-1-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate 758.64 11629176 CHEMBL503931 BXGC0029410 n.a C21H19NO7 UQLUWLSKDCRQLU-UHFFFAOYSA-N COC(=O)N1CCc2c3c1cc1C(=O)C=C(C(=O)c1c3c(c(c2)OC)OC)OC InChI=1S/C21H19NO7/c1-26-14-9-13(23)11-8-12-16-10(5-6-22(12)21(25)29-4)7-15(27-2)20(28-3)18(16)17(11)19(14)24/h7-9H,5-6H2,1-4H3 397.12 BXGC0029411 Reineckiagenin C27H44O5 ZRIGWQMDPBPSHA-XYPZPTALSA-N O[C@H]1C[C@@H](O)C2(C(C1)CCC1C2CCC2(C1CC1C2C(C)C2(O1)CCC(CO2)(C)O)C)C InChI=1S/C27H44O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15?,16?,17-,18?,19?,20?,21?,22-,23?,24?,25?,26?,27?/m1/s1 448.32 5318638 BXGC0029412 (+)-Phthalic acid hydrogen 1-[(R)-2-ethylhexyl] ester C16H22O4 DJDSLBVSSOQSLW-GFCCVEGCSA-N CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m1/s1 2-[(2R)-2-ethylhexoxy]carbonylbenzoic acid 278.15 86308132 BXGC0029413 Bauhiniasin C16H18O4 WKEPVRNLHWQPGA-UHFFFAOYSA-N COc1cc(CCCc2ccc(cc2O)O)ccc1O InChI=1S/C16H18O4/c1-20-16-9-11(5-8-14(16)18)3-2-4-12-6-7-13(17)10-15(12)19/h5-10,17-19H,2-4H2,1H3 4-[3-(4-hydroxy-3-methoxyphenyl)propyl]benzene-1,3-diol 274.12 44130318 BXGC0029414 24-dehydrolophenol C28H46O MUPKQZRBZSOULX-SPONXPENSA-N CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,19-20,22-26,29H,7,9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 398.35 101280252 BXGC0029415 1-Methyl-2-propylcyclohexane C10H20 BVYJEKBXVYKYRA-UHFFFAOYSA-N CCCC1CCCCC1C InChI=1S/C10H20/c1-3-6-10-8-5-4-7-9(10)2/h9-10H,3-8H2,1-2H3 1-methyl-2-propylcyclohexane 140.16 107252 BXGC0029416 n.a C34H26O23 AJIFASHLGBHDDS-XONMFTSASA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@@H]([C@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27+,29+,3 802.09 BXGC0029417 Meliatoosenin I C35H46O12 BJKNIWWFUYSEEL-QIPDSGCVSA-N CCC(C(=O)O[C@@H]1OC[C@@]23[C@H]([C@]1(C)[C@H](OC(=O)C)[C@@H]([C@@H]2O)OC(=O)C)C[C@@H]1[C@@]2([C@@H]3C(=O)C[C@@]3([C@@]2(O1)[C@H](O)C[C@H]3c1ccoc1)C)C)C InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-32(6)22-12-24-33(7)26(34(22,15-43-30)27(40)25(44-17(3)36)28(32)45-18(4)37)21(38)13-31(5)20(19-9-10-42-14-19)11-23(39)35(31,33)47-24/h9-10,14,16,20,22-28,30,39-40H,8,11-13,15H2,1-7H3/t16?,20-,22-,23+,24+,25+,26-,27- 658.3 101562404 BXGC0029418 (2R,3R)-5,7-Diacetoxy-2-(3,4,5-Triacetoxyphenyl)-3,4-Dihydro-2H-Chromen-3-Yl 3,4,5-Triacetoxybenzoate C38H34O19 SVHJCTSSYQPWEV-VSJLXWSYSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C InChI=1S/C38H34O19/c1-16(39)48-26-13-28(49-17(2)40)27-15-34(57-38(47)25-11-32(52-20(5)43)37(55-23(8)46)33(12-25)53-21(6)44)35(56-29(27)14-26)24-9-30(50-18(3)41)36(54-22(7)45)31(10-24)51-19(4)42/h9-14,34-35H,15H2,1-8H3/t34-,35-/m1/s1 [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate 794.17 11787645 50091244 CHEMBL235389 BXGC0029419 ruixianglangdusu B C33H28O10 RCENZFSDCKZBLJ-UHFFFAOYSA-N COc1ccc(cc1)C1Oc2cc(O)cc(c2C(=O)C1C1C(Oc2c(C1=O)c(O)cc(c2)OC)c1ccc(cc1)OC)O InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3 5,7-dihydroxy-3-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 584.17 496376 BXGC0029420 16-Heptadecynoic acid C17H30O2 RNSFDLGSPZXGGP-UHFFFAOYSA-N C#CCCCCCCCCCCCCCCC(=O)O InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h1H,3-16H2,(H,18,19) heptadec-16-ynoic acid 266.22 5312626 BXGC0029421 n.a C43H48O15 AREZJEIKPHZPCV-PWRWTEFMSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(OC)cc2c(c1OC)C[C@@H]([C@H](O2)c1cc(OC)c(c(c1)OC)OC)OC(=O)C)OC(=O)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C43H48O15/c1-21(44)55-35-19-27-29(57-38(35)23-14-31(48-5)41(53-10)32(15-23)49-6)20-30(47-4)37(40(27)52-9)36-26-13-12-25(46-3)18-28(26)58-39(43(36)56-22(2)45)24-16-33(50-7)42(54-11)34(17-24)51-8/h12-18,20,35-36,38-39,43H,19H2,1-11H3/t35-,36-,38+,3 804.3 BXGC0029422 formosanin C C51H82O20 OZIHYFWYFUSXIS-HDDFSWBLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h 1014.54 21603986 CHEMBL503436 BXGC0029423 Gajutsulactone A C15H22O2 ZZEKLJSJUUZCFB-WHOFXGATSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1CC(=C(C)C)C(=O)O2)C InChI=1S/C15H22O2/c1-9(2)11-6-7-15(5)13(11)8-12(10(3)4)14(16)17-15/h11,13H,1,6-8H2,2-5H3/t11-,13-,15-/m0/s1 (4aS,5R,7aS)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one 234.16 10263441 CHEMBL2332425 BXGC0029424 (2E,8E,10E)-2,8,10-Tetradecatriene-4,6-diyn-14-ol acetate C16H18O2 BSPUEFFDQHCPTB-VIGTXSPVSA-N C/C=C/C#CC#C/C=C/C=C/CCCOC(=O)C InChI=1S/C16H18O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,9-12H,13-15H2,1-2H3/b4-3+,10-9+,12-11+ [(4E,6E,12E)-tetradeca-4,6,12-trien-8,10-diynyl] acetate 242.13 14412220 BXGC0029425 5-O-Methyl-11-Deoxyalkannin C17H18O4 DOQSBOUHOPLRMV-UHFFFAOYSA-N COc1ccc(c2c1C(=O)C=C(C2=O)CCC=C(C)C)O InChI=1S/C17H18O4/c1-10(2)5-4-6-11-9-13(19)15-14(21-3)8-7-12(18)16(15)17(11)20/h5,7-9,18H,4,6H2,1-3H3 8-hydroxy-5-methoxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione 286.12 46833119 CHEMBL1099068 BXGC0029426 7-O-Methylglabranin C17H16O5 VPGMCCIECGDASG-ZDUSSCGKSA-N COc1c(OC)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O InChI=1S/C17H16O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-7,9,13,19H,8H2,1-2H3/t13-/m0/s1 (2S)-5-hydroxy-7,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one 300.1 13963771 CHEMBL1253998 BXGC0029427 n.a C30H48O6 PRAUVHZJPXOEIF-AEORIXNGSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@@H]1[C@@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19+,20-,21-,22-,23+,24+,26-,27+,28-,29-,30+/m1/s1 504.35 BXGC0029428 macranthoidin B C65H106O32 BGTCFSJRFQXBHW-UHFFFAOYSA-N OCC1OC(OC2C(COC(C2OC2OC(C)C(C(C2O)O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OC(COC3OC(CO)C(C(C3O)O)O)C(C(C2O)O)O)C)C)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O InChI=1S/C65H106O32/c1-25-36(70)41(75)47(81)54(88-25)96-52-51(95-56-49(83)44(78)39(73)30(21-68)91-56)32(93-55-48(82)43(77)38(72)29(20-67)90-55)23-87-58(52)94-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6) [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4, 1398.67 74933950 BXGC0029429 beta-L-Arabinose C5H10O5 SRBFZHDQGSBBOR-KLVWXMOXSA-N O[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 (2S,3R,4S,5S)-oxane-2,3,4,5-tetrol 150.05 439764 ARB BXGC0029430 n.a C36H36O19 SWJWADJRDWMJQJ-INZIAJHOSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(O)cc(c4c3oc(cc4=O)c3ccc(c(c3)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)ccc1O InChI=1S/C36H36O19/c1-49-24-8-14(2-5-17(24)38)3-7-26(44)50-13-25-29(46)30(47)34(55-35-31(48)28(45)22(43)12-51-35)36(53-25)54-32-21(42)10-19(40)27-20(41)11-23(52-33(27)32)15-4-6-16(37)18(39)9-15/h2-11,22,25,28-31,34-40,42-43,45-48H,12-13H2,1H3/b7-3+/t22-,2 772.19 BXGC0029431 n.a C17H22O2S QILZMRWUNGHNKA-HUUCEWRRSA-N CC(=O)SCC1=C[C@H]2[C@@H](CC1)C(C)(C)c1c(C2)cco1 InChI=1S/C17H22O2S/c1-11(18)20-10-12-4-5-15-14(8-12)9-13-6-7-19-16(13)17(15,2)3/h6-8,14-15H,4-5,9-10H2,1-3H3/t14-,15-/m1/s1 S-[[(4aS,8aR)-9,9-dimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-6-yl]methyl] ethanethioate 290.13 15624568 BXGC0029432 Pyrrhoxanthinol C37H46O5 JPHOIGCQEIPBBI-RHYXJIAFSA-N C/C(=C\C=C\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C=C/1\OC(=O)C(=C1)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37+/m1/ 570.33 134741793 BXGC0029433 Allopregnane-3,7,11,20-tetraone C21H28O4 NNKBGWUDXNMXEC-YERAMUOESA-N O=C1CC[C@]2(C(C1)CC(=O)[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C InChI=1S/C21H28O4/c1-11(22)14-4-5-15-18-16(24)9-12-8-13(23)6-7-20(12,2)19(18)17(25)10-21(14,15)3/h12,14-15,18-19H,4-10H2,1-3H3/t12?,14-,15+,18-,19+,20+,21-/m1/s1 (8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,11-trione 344.2 91692086 BXGC0029434 ERYCIBENIN B C20H20O7 ZPPVCMASJXQQMG-INIZCTEOSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2C[C@@H](C(O)(C)C)O)O InChI=1S/C20H20O7/c1-20(2,26)16(24)7-12-14(22)8-15(23)17-18(25)13(9-27-19(12)17)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-24,26H,7H2,1-2H3/t16-/m0/s1 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one 372.12 44437738 CHEMBL427693 BXGC0029435 peurtitol A C15H24BrClO RFSBZWKXXBPLGT-TYJHLQBPSA-N CC(=C[C@@H](C/C(=C/1\CC[C@]([C@H](C1)Br)(C)Cl)/C)O)C InChI=1S/C15H24BrClO/c1-10(2)7-13(18)8-11(3)12-5-6-15(4,17)14(16)9-12/h7,13-14,18H,5-6,8-9H2,1-4H3/b12-11+/t13-,14-,15-/m0/s1 (4R,6E)-6-[(3S,4S)-3-bromo-4-chloro-4-methylcyclohexylidene]-2-methylhept-2-en-4-ol 334.07 3035892 BXGC0029436 Fischerosides A C28H40O11 JMDGBSYRPFFZBO-WHDWRCRCSA-N OC[C@H]1O[C@@H](OCC2=C[C@H]3[C@H]4[C@@](C4(C)C)(OC(=O)C)C[C@H]([C@@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H40O11/c1-12-6-18-26(35,23(12)34)9-15(11-37-24-21(33)20(32)19(31)17(10-29)38-24)7-16-22-25(4,5)27(22,39-14(3)30)8-13(2)28(16,18)36/h6-7,13,16-22,24,29,31-33,35-36H,8-11H2,1-5H3/t13-,16+,17-,18-,19-,20+,21-,22-,24-,26-,27+,28-/m1/s1 552.26 53360347 CHEMBL1813581 BXGC0029437 (1R,2S)-2-[(S)-Amino(Carboxy)Methyl]Cyclopropane-1-Carboxylic Acid C6H9NO4 GZOVEPYOCJWRFC-NUNKFHFFSA-N N[C@@H]([C@H]1C[C@H]1C(=O)O)C(=O)O InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4-/m0/s1 (1R,2S)-2-[(S)-amino(carboxy)methyl]cyclopropane-1-carboxylic acid 159.05 5310957 50004899 CHEMBL285369 BXGC0029438 2-(1,1-dimethylallyl)-1,4,5,6-tetrahydroxyxanthone C18H16O6 DUEPHQIDRAQTIM-UHFFFAOYSA-N C=CC(c1cc(O)c2c(c1O)c(=O)c1c(o2)c(O)c(cc1)O)(C)C InChI=1S/C18H16O6/c1-4-18(2,3)9-7-11(20)17-12(14(9)22)13(21)8-5-6-10(19)15(23)16(8)24-17/h4-7,19-20,22-23H,1H2,2-3H3 1,4,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one 328.09 10426622 CHEMBL4104006 BXGC0029439 n.a C11H8O3 LULCPJWUGUVEFU-UHFFFAOYSA-N CC1=C(O)C(=O)c2c(C1=O)cccc2 InChI=1S/C11H8O3/c1-6-9(12)7-4-2-3-5-8(7)11(14)10(6)13/h2-5,13H,1H3 188.05 CHEMBL158364 BXGC0029440 Urs-9(11),12-diene-3beta-ol C30H48O CPSHPTCUXNWYJT-JHYJMQNKSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9-10,19-20,22,24-25,31H,11-18H2,1-8H3/t19-,20+,22+,24+,25+,27-,28+,29-,30-/m1/s1 (3S,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picen-3-ol 424.37 13996053 BXGC0029441 Isocaespitol C15H25Br2ClO2 OVZBIWJSECOXAT-RWBGOSSDSA-N O[C@@H]1C[C@@H](Br)C(O[C@]1(C)[C@H]1CC[C@@]([C@@H](C1)Cl)(C)Br)(C)C InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,17)11(18)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15+/m0/s1 (2R,3R,5R)-5-bromo-2-[(1S,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol 429.99 14314415 BXGC0029442 crenatoside C29H34O15 FPOYEEKZOOLVJA-WLLRULDYSA-N OC[C@H]1O[C@H]2OC[C@@H](O[C@@H]2[C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27+,28-,29+/m0/s1 [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 622.19 44593361 CHEMBL451273 BXGC0029443 Platanin 3-methyl ether C17H14O6 IFIXOQWXDOUKGO-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2O)O)C)c1ccccc1 InChI=1S/C17H14O6/c1-8-11(18)10-13(20)17(22-2)15(9-6-4-3-5-7-9)23-16(10)14(21)12(8)19/h3-7,18-19,21H,1-2H3 5,7,8-trihydroxy-3-methoxy-6-methyl-2-phenylchromen-4-one 314.08 44259908 BXGC0029444 Xanthopupurin 3-O-beta-D-glucoside C20H18O9 MVYMTRGKWWWUAR-DBTZYBQZSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)C(=O)c2c(C3=O)cccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H18O9/c21-7-13-17(25)18(26)19(27)20(29-13)28-8-5-11-14(12(22)6-8)16(24)10-4-2-1-3-9(10)15(11)23/h1-6,13,17-22,25-27H,7H2/t13-,17-,18+,19-,20-/m1/s1 1-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 402.1 44575697 CHEMBL483826 BXGC0029445 n.a C30H46O3 JBKCBWILFZMLOC-LIZPSCPVSA-N CC(=C[C@@H]1O[C@@H]2C[C@@]3([C@]([C@H]2[C@@H]([C@H]1O)C)(C)CCC1=C3CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C30H46O3/c1-17(2)15-21-26(32)18(3)25-22(33-21)16-30(8)20-9-10-23-27(4,5)24(31)12-13-28(23,6)19(20)11-14-29(25,30)7/h15,18,21-23,25-26,32H,9-14,16H2,1-8H3/t18-,21-,22+,23+,25-,26+,28+,29+,30-/m0/s1 454.34 BXGC0029446 ent-sandaracopimaradiene C20H32 XDSYKASBVOZOAG-LFGUQSLTSA-N C=C[C@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCCC1(C)C InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1 (4aR,4bR,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene 272.25 12314278 BXGC0029447 n.a C13H16O7 OLAJHZSASFEBCD-OKHUPGTBSA-N OC[C@H]([C@@H]1O[C@H](C(=O)/C/1=C\c1ccc(o1)CO)OC)O InChI=1S/C13H16O7/c1-18-13-11(17)9(12(20-13)10(16)6-15)4-7-2-3-8(5-14)19-7/h2-4,10,12-16H,5-6H2,1H3/b9-4+/t10-,12-,13-/m1/s1 284.09 BXGC0029448 Nagilactone D C18H20O6 UEZYUDAMQBJVJP-VQCKCGROSA-N CCc1oc(=O)cc2c1C[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)C1O[C@H]1[C@@H]3O)C InChI=1S/C18H20O6/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)22-9)15-12(24-15)14(20)18(13,3)16(21)23-10/h6,10,12-15,20H,4-5H2,1-3H3/t10-,12+,13-,14+,15?,17-,18-/m1/s1 332.13 5319996 BXGC0029449 3'-methoxypuerarin C22H22O10 HQQUZVFMUSCUJS-PGPONNFDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)OC)O InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 446.12 5319485 CHEMBL3902210 BXGC0029450 n.a C48H78O19 NQUMPFSQDYUTGM-TVQPCHKXSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)O)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-43(2)14-15-48(42(61)67-41-36(59)33(56)31(54)24(19-50)63-41)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)65-39-37(60)34(57)38(25(20-51)64-39)66-40-35(58)32(55)30(53)23(18-49)62-40/h8,22-41,49-60H,9-2 958.51 BXGC0029451 n.a C38H57NO10 ALECKIMNHVMLRG-JSFBRAPDSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C=C3[C@H]4[C@@H]2c2cc5OCOc5cc2CN4CC3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H57NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(41)45-22-30-34(42)35(43)36(44)38(48-30)49-37-27(40)18-24-16-17-39-21-25-19-28-29(47-23-46-28)20-26(25)32(37)33(24)39/h18-20,27,30,32-38,40,42-44H,2-17,21-23H2,1H3/t27-,30+,32-,33-,34+,35-,36+,37+ 687.4 BXGC0029452 n.a C18H18O3 NWDOIMZCKBRADD-LLVKDONJSA-N C[C@H](Cc1ccc2c(c1)c(C)c(o2)c1ccc(cc1)O)O InChI=1S/C18H18O3/c1-11(19)9-13-3-8-17-16(10-13)12(2)18(21-17)14-4-6-15(20)7-5-14/h3-8,10-11,19-20H,9H2,1-2H3/t11-/m1/s1 282.13 BXGC0029453 5-(8Z-Heptadecenyl)-1,3-Benzenediol C23H38O2 DQSWQRFGZIJUCI-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCc1cc(O)cc(c1)O InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9- 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol 346.29 14235910 CHEMBL462807 BXGC0029454 (-)-8-Oxotetrahydroplamatine C21H23NO5 DMFHLLHXYQJPJS-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3=O)c(OC)c(cc1)OC InChI=1S/C21H23NO5/c1-24-16-6-5-13-9-15-14-11-18(26-3)17(25-2)10-12(14)7-8-22(15)21(23)19(13)20(16)27-4/h5-6,10-11,15H,7-9H2,1-4H3/t15-/m0/s1 (13aS)-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one 369.16 157076 CHEMBL468804 BXGC0029455 n.a C22H46 PUTSHCSOTBWQAI-YPAWHYETSA-N CCCC[C@H](CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C InChI=1S/C22H46/c1-7-8-13-20(4)15-10-17-22(6)18-11-16-21(5)14-9-12-19(2)3/h19-22H,7-18H2,1-6H3/t20-,21-,22-/m1/s1 310.36 BXGC0029456 beta-Peltatinglucoside C28H32O13 PAIASCMUTMHGHU-WELBBKRVSA-N OC[C@H]1O[C@@H](Oc2c3C[C@H]4COC(=O)[C@@H]4[C@@H](c3cc3c2OCO3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3/t12-,18+,19+,20-,21+,22-,23+,28-/m0/s1 (5aR,8aR,9R)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 576.18 6325789 CHEMBL401601 BXGC0029457 3-METHYL-3-HEXANOL C7H16O KYWJZCSJMOILIZ-UHFFFAOYSA-N CCCC(CC)(O)C InChI=1S/C7H16O/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3 3-methylhexan-3-ol 116.12 11708 BXGC0029458 (E)-3-(2,6-dihydroxy-4-methoxy-phenyl)-1-phenyl-prop-2-en-1-one C16H14O4 OZYYOEPXLCPMGL-BQYQJAHWSA-N COc1cc(O)c(c(c1)O)/C=C/C(=O)c1ccccc1 InChI=1S/C16H14O4/c1-20-12-9-15(18)13(16(19)10-12)7-8-14(17)11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+ (E)-3-(2,6-dihydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one 270.09 10468341 BXGC0029459 (2R)-1,2,12,12aalpha-Tetrahydro-6aalpha-methoxy-2alpha-isopropenyl-8,9-dimethoxy-[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one C24H24O7 KHDBBFYQRTYKSB-NYQDVAGCSA-N CO[C@@]12[C@@H](COc3c1cc(OC)c(c3)OC)Oc1c(C2=O)ccc2c1C[C@@H](O2)C(=C)C InChI=1S/C24H24O7/c1-12(2)17-8-14-16(30-17)7-6-13-22(14)31-21-11-29-18-10-20(27-4)19(26-3)9-15(18)24(21,28-5)23(13)25/h6-7,9-10,17,21H,1,8,11H2,2-5H3/t17-,21-,24-/m1/s1 424.15 100970024 BXGC0029460 Norcepharadione C18H13NO4 BAGGDUOPTSQTHD-UHFFFAOYSA-N COc1cc2c3c(c1OC)c1ccccc1cc3[nH]c(=O)c2=O InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21) 307.08 189168 CHEMBL227414 BXGC0029461 4-O-methylsappanol C17H18O5 NRDMATSOBGRQDO-DLBZAZTESA-N CO[C@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(cc1)O)O InChI=1S/C17H18O5/c1-21-16-14-7-6-13(19)8-15(14)22-10-17(16,20)9-11-2-4-12(18)5-3-11/h2-8,16,18-20H,9-10H2,1H3/t16-,17+/m0/s1 (3R,4S)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol 302.12 13846680 CHEMBL518739 BXGC0029462 2-butyl-2-octenal C12H22O LYGMPIZYNJGJKP-UHFFFAOYSA-N CCCCCC=C(CCCC)C=O InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3 2-butyloct-2-enal 182.17 25610 BXGC0029463 alpha-ethylacrolein C5H8O GMLDCZYTIPCVMO-UHFFFAOYSA-N CCC(=C)C=O InChI=1S/C5H8O/c1-3-5(2)4-6/h4H,2-3H2,1H3 2-methylidenebutanal 84.06 70203 CHEMBL4085512 BXGC0029464 n.a C16H27NO3 XEJNHBMJNYJKBH-VNQPRFMTSA-N CC=CCCCC[C@@]1(O)[C@H](C)C(=O)N2[C@]1(CO)CCC2 InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-16(20)13(2)14(19)17-11-8-9-15(16,17)12-18/h3-4,13,18,20H,5-12H2,1-2H3/t13-,15+,16-/m1/s1 281.2 BXGC0029465 n.a C31H28O15 WSOXPMMZVRFANO-WHBNQFAESA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)C=Cc2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C31H28O15/c1-42-20-9-14(4-6-17(20)34)29-30(26(39)24-19(36)10-15(32)11-21(24)44-29)46-31-28(41)27(40)25(38)22(45-31)12-43-23(37)7-3-13-2-5-16(33)18(35)8-13/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/t22-,25+,27+,28-,31+/m1/s1 640.14 BXGC0029466 Ancistrobertsonine C C27H33NO4 GFQFSIXPKFVWIW-DLBZAZTESA-N COc1cc(OC)c2c(c1c1ccc(c3c1cc(C)cc3OC)OC)C[C@@H](N([C@@H]2C)C)C InChI=1S/C27H33NO4/c1-15-11-19-18(9-10-21(29-5)27(19)22(12-15)30-6)26-20-13-16(2)28(4)17(3)25(20)23(31-7)14-24(26)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1 (1R,3S)-5-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline 435.24 10410728 BXGC0029467 n.a C42H63NO7 OAUJUGKOYSWZJH-DFJNZADVSA-N C[C@H]1CN=C2[C@]3(CC1)CCC(=C([C@@H]3/C=C(\C)/[C@H](O)C[C@H]1O[C@]3(C[C@@H]1C)O[C@@]1(O[C@H](CC(=C)CCC2)CC[C@]1(C)O)CC3)C)[C@@H]1C[C@H](C(=O)O1)C InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20,26,28-29,31,33-36,44,46H,1,8-19,21-24H2,2-7H3/b27-20+/t26-,28-,29+,31 693.46 BXGC0029468 benzoylhypaconine C31H43NO9 MDFCJNFOINXVSU-LUOWNJJZSA-N COC[C@]12CC[C@@H](C34[C@@H]2[C@@H](OC)C(C3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)O)OC InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20?,21+,22-,23?,24+,25-,26+,28+,29-,30?,31-/m1/s1 573.29 78358526 BXGC0029469 Atractylenolide III C15H20O3 FBMORZZOJSDNRQ-BYCMXARLSA-N C=C1CCC[C@@]2([C@@H]1CC1=C(C)C(=O)O[C@@]1(C2)O)C InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m1/s1 (4aR,8aS,9aR)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one 248.14 11311230 CHEMBL4205310 BXGC0029470 Digitoxigenin C23H34O4 XZTUSOXSLKTKJQ-BBSRAQKVSA-N OC1CC[C@]2(C(C1)CCC1C2CC[C@]2([C@]1(O)CCC2C1=CC(=O)OC1)C)C InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15?,16?,17?,18?,19?,21-,22+,23-/m0/s1 3-[(10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 374.25 44135534 BXGC0029471 beta-Biotol C15H24O XXEZIFFYVUWPSP-MCZMQQNQSA-N C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2[C@H](C[C@H]3C)O InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m1/s1 220.18 11009509 BXGC0029472 n.a C17H21NO2 DXOACOXGKVCXHF-KMFMINBZSA-N CO[C@H]1C=C[C@H]2[C@]3(C1)N(CC2)CCc1c3cc(O)cc1 InChI=1S/C17H21NO2/c1-20-15-5-3-13-7-9-18-8-6-12-2-4-14(19)10-16(12)17(13,18)11-15/h2-5,10,13,15,19H,6-9,11H2,1H3/t13-,15+,17+/m1/s1 271.16 BXGC0029473 acetic acid 3,6a,9-triacetoxy-6,6a,7, 11b-tetrahydro-indeno (2,1-c) chromen-10-yl ester C24H22O9 QTWIUPRYNALMAA-BJKOFHAPSA-N CC(=O)Oc1ccc2c(c1)OC[C@]1([C@@H]2c2cc(OC(=O)C)c(cc2C1)OC(=O)C)OC(=O)C InChI=1S/C24H22O9/c1-12(25)30-17-5-6-18-20(8-17)29-11-24(33-15(4)28)10-16-7-21(31-13(2)26)22(32-14(3)27)9-19(16)23(18)24/h5-9,23H,10-11H2,1-4H3/t23-,24+/m0/s1 [(6aS,11bR)-6a,9,10-triacetyloxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-3-yl] acetate 454.13 6918855 BXGC0029474 1-Deoxyeucommiol C9H16O3 MLYCOEWFWUPHFZ-SSDOTTSWSA-N OCC[C@H]1CCC(=C1CO)CO InChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h7,10-12H,1-6H2/t7-/m1/s1 2-[(1R)-2,3-bis(hydroxymethyl)cyclopent-2-en-1-yl]ethanol 172.11 5316559 BXGC0029475 Obamegin C36H38N2O6 XGEAUXVPBXUBKN-IZLXSDGUSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1O)OC)C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1 594.27 275968 CHEMBL492604 BXGC0029476 5'''-Episilvestrol C34H38O13 GVKXFVCXBFGBCD-GTDORJALSA-N OC[C@H]([C@H]1CO[C@@H]([C@@H](O1)Oc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H]([C@@H]([C@H]3c1ccccc1)C(=O)OC)O)c1ccc(cc1)OC)OC)O InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31+,32-,33+,34+/ methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 654.23 11679084 50335578 CHEMBL1651030 BXGC0029477 n.a C57H92O28 CYBWUNOAQPMRBA-TYZWVTTDSA-N OCC1(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@ InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-6 1224.58 BXGC0029478 theograndin I C21H18O15S RUJCBFMBNQPWBK-DLSLMLROSA-N OC(=O)[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)O)O InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-15(27)18(36-37(30,31)32)14(26)19(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15+,18-,19-,21+/m0/s1 (2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]oxy-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid 542.04 11156985 CHEMBL460972 BXGC0029479 Sengosterone C29H44O9 YQCOGGGDJXBMBU-JIVHLSMOSA-N O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)O)(O)C)C InChI=1S/C29H44O9/c1-14-16(15(2)38-24(14)34)10-22(32)27(5,35)21-7-9-28(36)18-11-23(33)29(37)13-20(31)19(30)12-26(29,4)17(18)6-8-25(21,28)3/h11,14-17,19-22,30-32,35-37H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,20+,21-,22+,25+,26+,27+,28+,29+/m0/s1 (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one 536.3 12442769 CHEMBL494049 BXGC0029480 Isogemichalcone C C30H28O9 OFKHJNZDWNKYOY-MNYVGDBSSA-N COc1cc(/C=C/C(=O)OC/C(=C/Cc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(cc2O)O)/C)ccc1O InChI=1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3+ [(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 532.17 10143276 50250978 CHEMBL463638 BXGC0029481 n.a C21H22O11 ZROGCCBNZBKLEL-ZLKJOFSXSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21+/m0/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 BXGC0029482 Foliosidine C16H21NO6 COMTYGQAMQKQCJ-UHFFFAOYSA-N COc1cc(=O)n(c2c1cccc2OCC(C(OC)(O)C)O)C InChI=1S/C16H21NO6/c1-16(20,22-4)13(18)9-23-11-7-5-6-10-12(21-3)8-14(19)17(2)15(10)11/h5-8,13,18,20H,9H2,1-4H3 8-(2,3-dihydroxy-3-methoxybutoxy)-4-methoxy-1-methylquinolin-2-one 323.14 16219364 CHEMBL1257061 BXGC0029483 Eleutheroside D C34H46O18 FFDULTAFAQRACT-FQWBPGEQSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21+,22+,23+,24+,25-,26-, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6R,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 742.27 101249250 BXGC0029484 Cupressuflavone C30H18O10 LADPNODMUXOPRG-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 538.09 5281609 50323213 CHEMBL1208973 BXGC0029485 n.a C29H60O2 BCSKSPASEHRYJF-LJAQVGFWSA-N CCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCCCCO)O InChI=1S/C29H60O2/c1-2-3-4-5-6-14-17-20-23-26-29(31)27-24-21-18-15-12-10-8-7-9-11-13-16-19-22-25-28-30/h29-31H,2-28H2,1H3/t29-/m0/s1 440.46 BXGC0029486 dioscoreside E C53H88O23 MBEWFQBRZYAFPE-YLHQKFOPSA-N OCC1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3CC)OC(=C)[C@H](C[C@H](CO[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)C)OC)C)C2)C)C([C@H]([C@@H]1O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O InChI=1S/C53H88O23/c1-8-28-32(69-23(3)31(67-7)15-22(2)21-68-48-43(64)41(62)37(58)33(18-54)72-48)17-30-27-10-9-25-16-26(11-13-52(25,5)29(27)12-14-53(28,30)6)71-51-47(76-49-44(65)40(61)36(57)24(4)70-49)46(39(60)35(20-56)74-51)75-50-45(66)42(63)38(59)34(19-5 (2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(3S,5R)-3-methoxy-5-methyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phe 1092.57 52931423 BXGC0029487 3,4-Dimethylheptane, (D) C9H20 MAKRYGRRIKSDES-RKDXNWHRSA-N CCC[C@H]([C@@H](CC)C)C InChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1 (3R,4R)-3,4-dimethylheptane 128.16 59954486 BXGC0029488 (-)-maalioxide C15H26O PZKNYJWHOZUWDF-YPRXJGMQSA-N C[C@]12CCC[C@H]3C2[C@](CCC1)(C)OC3(C)C InChI=1S/C15H26O/c1-13(2)11-7-5-8-14(3)9-6-10-15(4,16-13)12(11)14/h11-12H,5-10H2,1-4H3/t11-,12?,14-,15+/m0/s1 222.2 6452862 BXGC0029489 Hordatine B C29H40N8O5 LRLXAXGCQUOKIO-ATYLQFJESA-N COc1cc(/C=C/C(=NCCCCNC(=N)N)O)cc2c1O[C@H]([C@@H]2C(=NCCCCNC(=N)N)O)c1ccc(cc1)O InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m1/s1 (2R,3R)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide 580.31 5281114 BXGC0029490 acetyldigitoxin C43H66O14 HPMZBILYSWLILX-OOOILEGVSA-N CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1 [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan 806.45 6324906 BXGC0029491 n.a C15H20O4 BXFARSQJYWGLAG-UZGCMYEVSA-N O=C1C(=C([C@@]2([C@H]1C[C@@H]1[C@H]2C[C@@](C1)(C)C(=O)O)C)C)O InChI=1S/C15H20O4/c1-7-11(16)12(17)9-4-8-5-14(2,13(18)19)6-10(8)15(7,9)3/h8-10,16H,4-6H2,1-3H3,(H,18,19)/t8-,9-,10+,14-,15+/m0/s1 (3aS,3bR,5S,6aS,7aR)-2-hydroxy-3,3a,5-trimethyl-1-oxo-3b,4,6,6a,7,7a-hexahydrocyclopenta[a]pentalene-5-carboxylic acid 264.14 102227584 BXGC0029492 5,7,2'-Trihydroxy-3,6,4',5'-tetramethoxyflavone C19H18O9 YEALILHFFIHIQL-UHFFFAOYSA-N COc1cc(c(cc1OC)O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C19H18O9/c1-24-11-5-8(9(20)6-12(11)25-2)17-19(27-4)16(23)14-13(28-17)7-10(21)18(26-3)15(14)22/h5-7,20-22H,1-4H3 5,7-dihydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6-dimethoxychromen-4-one 390.1 44259895 BXGC0029493 n.a C25H30O8 GHOJZPMHDHAHHX-JWCXRFKLSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](OC(=O)/C(=C\C)/C)/C(=C\CC/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C=O)/C InChI=1S/C25H30O8/c1-6-14(3)23(28)32-21-18(13-27)10-8-9-17(12-26)11-19-20(16(5)25(30)31-19)22(21)33-24(29)15(4)7-2/h6-7,10-11,13,19-22,26H,5,8-9,12H2,1-4H3/b14-6-,15-7-,17-11+,18-10-/t19-,20+,21+,22+/m1/s1 458.19 BXGC0029494 sanggenol L C25H26O6 MCDFUBPTGYOGCC-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)cc(c1c2OC(CC1=O)c1ccc(cc1O)O)O)C InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-22(31-25)13-20(29)23-19(28)12-21(30-24(17)23)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,21,26-27,29H,4,9,12H2,1-3H3 2-(2,4-dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one 422.17 11796489 BXGC0029495 5-hydroxy-6-methoxy-7-(3-methyl-but-2-enyloxy)-2H-1-benzopyran-2-one C15H16O5 GMMBRTQVBAGPHK-UHFFFAOYSA-N COc1c(OCC=C(C)C)cc2c(c1O)ccc(=O)o2 InChI=1S/C15H16O5/c1-9(2)6-7-19-12-8-11-10(4-5-13(16)20-11)14(17)15(12)18-3/h4-6,8,17H,7H2,1-3H3 5-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one 276.1 5482812 BXGC0029496 n.a C22H26O11 ZXTUVTYSUZIVCU-OUUKCGNVSA-N COc1cc(cc(c1)CO)O[C@@H]1O[C@H](COC(=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H26O11/c1-29-13-5-11(9-23)6-14(8-13)32-22-20(27)19(26)18(25)17(33-22)10-31-21(28)12-3-4-15(24)16(7-12)30-2/h3-8,17-20,22-27H,9-10H2,1-2H3/t17-,18-,19+,20-,22-/m1/s1 466.15 BXGC0029497 Cremastranone C18H18O7 DSTDMPAJBBOFCE-UHFFFAOYSA-N COc1ccc(cc1O)CC1COc2c(C1=O)c(O)c(c(c2)O)OC InChI=1S/C18H18O7/c1-23-13-4-3-9(6-11(13)19)5-10-8-25-14-7-12(20)18(24-2)17(22)15(14)16(10)21/h3-4,6-7,10,19-20,22H,5,8H2,1-2H3 5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one 346.11 21676260 CHEMBL3581076 BXGC0029498 Artenimol C15H24O5 BJDCWCLMFKKGEE-KWWHLYHASA-N O[C@H]1O[C@@H]2OC3(C)CC[C@@H]4[C@]2(C([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11?,12+,13-,14?,15-/m1/s1 284.16 107770 BXGC0029499 Scutevulin C16H12O6 XCBMYKIKEHGYAR-UHFFFAOYSA-N COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1O)O InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-4-2-3-5-9(8)17/h2-7,17-18,20H,1H3 5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxychromen-4-one 300.06 5321205 CHEMBL2235250 BXGC0029500 n.a C17H20O6 VCIBPFWQFKTGGR-AGZKKFAISA-N CO[C@H]1OC(=O)C=C2[C@]31O[C@@H]3[C@H]1OC(=O)[C@@]3([C@H]1[C@]2(C)CCC3)C InChI=1S/C17H20O6/c1-15-5-4-6-16(2)11(15)10(22-13(16)19)12-17(23-12)8(15)7-9(18)21-14(17)20-3/h7,10-12,14H,4-6H2,1-3H3/t10-,11+,12+,14-,15+,16-,17-/m0/s1 320.13 9948974 CHEMBL519268 BXGC0029501 (1R)-1beta,2alpha,7aalpha-Trihydroxy-9,10-dimethoxy-3,3-dimethyl-1,2,13,13aalpha-tetrahydro-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one C23H24O9 XMGJLGOKKNELQY-ANNUPHGVSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1c(cc2)OC([C@H]([C@@H]1O)O)(C)C InChI=1S/C23H24O9/c1-22(2)21(26)18(24)17-12(32-22)6-5-10-19(17)31-16-9-30-13-8-15(29-4)14(28-3)7-11(13)23(16,27)20(10)25/h5-8,16,18,21,24,26-27H,9H2,1-4H3/t16-,18-,21+,23-/m1/s1 444.14 11797541 BXGC0029502 n.a C41H62O14 UTQDRWSHVALSEO-ZCNLUBTOSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21-,22 778.41 BXGC0029503 n.a C47H78O17 KXLFZYOSEJTPHM-ICYFZLGDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]3([C@H]2CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H78O17/c1-23(2)9-8-15-46(7,64-41-38(58)35(55)33(53)25(19-48)60-41)29-11-10-28-44(29,5)17-13-30-45(28,6)16-12-27-43(3,4)31(14-18-47(27,30)22-50)62-42-39(36(56)34(54)26(20-49)61-42)63-40-37(57)32(52)24(51)21-59-40/h9,22,24-42,48-49,51-58H,8,10-2 914.52 BXGC0029504 ANNOTININE C16H21NO3 MVITYUVPZPGMRM-LZPZFNHJSA-N O=C1O[C@@H]2C[C@H]1[C@@]13[C@H](C)C[C@@]43[C@@H]2CCCN4C[C@@H]2[C@H]1O2 InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8-,9-,10-,11-,12-,13-,15+,16+/m1/s1 (3S,4R,6S,9R,10S,12R,16R,17S)-12-methyl3,12-dioxa-6-azahexacyclo[8.4.3.1^{11,14}.0^{1,17}.0^{2,4}.0^{6,17}]octadecane-7-one 275.15 5319205 BXGC0029505 Coroglaucigenin C23H34O5 CDMVQQAHEQVSMF-AULARHRYSA-N OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 390.24 12302399 CHEMBL495179 BXGC0029506 hesperidin C28H32O15 FVWCQCCVDNGNPX-YFAPSIMESA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 608.17 86573698 BXGC0029507 (3abeta,6abeta)-3beta,6beta-Di(3,4-dihydroxyphenyl)tetrahydro-1H,4H-furo[3,4-c]furan-1-one C18H16O7 DFZNKMAEHVZMHR-XLUQRUARSA-N O=C1O[C@H]([C@H]2[C@@H]1[C@@H](OC2)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C18H16O7/c19-11-3-1-8(5-13(11)21)16-10-7-24-17(15(10)18(23)25-16)9-2-4-12(20)14(22)6-9/h1-6,10,15-17,19-22H,7H2/t10-,15-,16+,17+/m1/s1 (3R,3aR,6R,6aS)-3,6-bis(3,4-dihydroxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one 344.09 76328066 CHEMBL3088132 BXGC0029508 Avenacoside B C57H92O28 NXNJFHQJPJYRTG-JDFHGILKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3CC[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5C[C@H]5[C@@H]4[C@H](C)[C@]4(O5)CC[C@@](O4)(C)CO[C@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)C)C3)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-75-50-44(71)40(67)35(62)29(16-58)78-50)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)77-53-48(42(69)37(64)32(81-53)19-74-49-43(70)39(66)34(61)22(2)76-49)83-52-46(73)47(38(65)31(18-60)8 1224.58 11972464 BXGC0029509 n.a C30H48O6 LEMIZUSBKJGJDW-OQYXBDBKSA-N O[C@@H]1[C@@H](O)[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](O)C(C)(C)CC1)C(=O)O)C InChI=1S/C30H48O6/c1-25(2)12-14-30(24(35)36)15-13-27(5)16(19(30)21(25)32)8-9-18-28(27,6)11-10-17-26(3,4)22(33)20(31)23(34)29(17,18)7/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19+,20-,21+,22-,23+,27+,28+,29-,30-/m0/s1 (1R,4aR,6aS,6aS,6bR,8aS,10R,11S,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 72714832 BXGC0029510 n.a C51H84O22 DLUTTXMPJCVUFR-CDTLPVIRSA-N OC[C@H]1O[C@H](OC2[C@@H](O[C@H]3CC[C@]4(C(C3)CCC3C4CC[C@]4(C3CC3C4[C@H](C)[C@]4(O3)CCC(CO4)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H84O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)6 1048.55 10486267 BXGC0029511 fucosterol C29H48O OSELKOCHBMDKEJ-JIILJYHASA-N C/C=C(/C(C)C)\CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24?,25-,26+,27+,28+,29-/m1/s1 (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 16061350 BXGC0029512 Butyrylmallotojaponin C26H32O8 VHWVAUMYWMFFFU-UHFFFAOYSA-N CCCC(=O)c1c(O)c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(c(c1O)CC=C(C)C)O InChI=1S/C26H32O8/c1-7-8-18(28)20-23(31)15(10-9-12(2)3)22(30)16(24(20)32)11-17-25(33)19(14(5)27)21(29)13(4)26(17)34-6/h9,29-33H,7-8,10-11H2,1-6H3 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]butan-1-one 472.21 5315573 BXGC0029513 5-glucosyltricin C23H24O12 FLSOTPIEFVBPBU-LDBVRRDLSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 49800176 CHEMBL1224897 BXGC0029514 Julibroside I C108H172O53 YREDOTFKGSGUIY-KEKMGKKGSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)(C=C)C)/C)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C InChI=1S/C108H172O53/c1-18-103(13,160-95-79(134)68(123)60(115)43(5)142-95)29-21-23-42(4)89(138)153-82-45(7)145-96(80(135)74(82)129)161-104(14,19-2)28-20-22-41(3)88(137)151-59-34-108(100(139)159-99-87(72(127)65(120)52(37-111)149-99)158-94-81(136)84(155-92- [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R, 2317.08 20056071 CHEMBL501800 BXGC0029515 camphor C10H16O DSSYKIVIOFKYAU-XVKPBYJWSA-N O=C1C[C@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1 (1S,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one 152.12 230921 BXGC0029516 (r)-2-ethylhexanol C8H18O YIWUKEYIRIRTPP-MRVPVSSYSA-N CCCC[C@H](CO)CC InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1 (2R)-2-ethylhexan-1-ol 130.14 6991979 BXGC0029517 Secologanoside 7-methyl C17H24O11 UVIHEQDHSJMULB-PEYNGXJCSA-N COC(=O)C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O11/c1-3-7-8(4-11(19)25-2)9(15(23)24)6-26-16(7)28-17-14(22)13(21)12(20)10(5-18)27-17/h3,6-8,10,12-14,16-18,20-22H,1,4-5H2,2H3,(H,23,24)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1 (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid 404.13 11729149 BXGC0029518 Neocryptotanshinone C19H22O4 PKEGICXVZMKJPR-SNVBAGLBSA-N OC[C@H](C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20,22H,4-5,8-9H2,1-3H3/t10-/m1/s1 314.15 CHEMBL227130 BXGC0029519 Catechin 3-rhamnoside C21H24O10 KYLFHITXPCWYAL-HLBABLIESA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-6,8,16-28H,7H2,1H3/t8-,16-,17-,18+,19+,20+,21-/m0/s1 (2S,3R,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol 436.14 21626704 BXGC0029520 Anwulignan C20H24O4 QDDILOVMGWUNGD-KGLIPLIRSA-N COc1cc(ccc1O)C[C@H]([C@H](Cc1ccc2c(c1)OCO2)C)C InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m1/s1 4-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol 328.17 10381847 BXGC0029521 n.a C23H28O6 VNHUSIPNEGYFJQ-FPXAMBPJSA-N CC(=O)O[C@H]1[C@@H]2CC(=O)[C@H]3[C@H]2[C@@H]([C@@]2([C@]1(O)C(C)(C)CCC2=O)C)Cc1c3cco1 InChI=1S/C23H28O6/c1-11(24)29-20-13-9-15(25)19-12-6-8-28-16(12)10-14(18(13)19)22(4)17(26)5-7-21(2,3)23(20,22)27/h6,8,13-14,18-20,27H,5,7,9-10H2,1-4H3/t13-,14+,18-,19+,20+,22+,23-/m1/s1 400.19 BXGC0029522 n.a C30H48O7 TXDLUABFKYITFO-HTQDSHBFSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@H]1O)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CC(=C)C(C)C)O)(O)C)C InChI=1S/C30H48O7/c1-16(2)17(3)12-26(34)29(7,35)25-9-11-30(36)20-13-22(32)21-14-23(33)24(37-18(4)31)15-27(21,5)19(20)8-10-28(25,30)6/h16,19-21,23-26,33-36H,3,8-15H2,1-2,4-7H3/t19-,20+,21+,23+,24-,25-,26+,27+,28+,29+,30+/m0/s1 520.34 BXGC0029523 angoroside C C36H48O19 KLQXMRBGMLHBBQ-UHFFFAOYSA-N COc1ccc(cc1O)CCOC1OC(COC2OCC(C(C2O)O)O)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC(=O)C=Cc1ccc(c(c1)OC)O InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3 [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.28 71433809 BXGC0029524 n.a C28H24O12 YQEVPWOGQQZUKO-YKMFFSNCSA-N COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c2c1[C@H](C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C28H24O12/c1-38-28(37)21(11-13-2-6-16(29)19(32)10-13)39-22(34)9-5-14-3-8-18(31)26-23(14)24(27(35)36)25(40-26)15-4-7-17(30)20(33)12-15/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+/t21-,24+,25-/m1/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 552.13 25256838 CHEMBL516065 BXGC0029525 Isoneorautenol C20H18O4 WTKJOOHYNMPGLE-KXBFYZLASA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OC(C=C1)(C)C InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 322.12 821442 50317433 CHEMBL1098729 BXGC0029526 Q27138290 C22H34O2 AJUISUYGDAPGKA-KMXMIPMLSA-N CC(=O)O[C@H]1C[C@@H]([C@H]2[C@@]1(C)C/C=C(\C)/CC/C=C(/CC2)\C)C(=C)C InChI=1S/C22H34O2/c1-15(2)19-14-21(24-18(5)23)22(6)13-12-17(4)9-7-8-16(3)10-11-20(19)22/h8,12,19-21H,1,7,9-11,13-14H2,2-6H3/b16-8+,17-12+/t19-,20+,21+,22-/m1/s1 [(1S,3S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-yl] acetate 330.26 51040051 CHEMBL1689076 BXGC0029527 m-menthane C10H20 QRDCBPPMQOPHOU-UHFFFAOYSA-N CC1CCCC(C1)C(C)C InChI=1S/C10H20/c1-8(2)10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3 1-methyl-3-propan-2-ylcyclohexane 140.16 27938 BXGC0029528 n.a C30H26O10 UHPSEROMLRSQIE-RRDZNQRYSA-N O=C(Oc1c(c2ccc(cc2)O)c(O)c(c(c1OC(=O)/C=C\[C@@H]1O[C@H]1C)c1ccc(cc1)O)O)/C=C\[C@@H]1O[C@H]1C InChI=1S/C30H26O10/c1-15-21(37-15)11-13-23(33)39-29-25(17-3-7-19(31)8-4-17)27(35)28(36)26(18-5-9-20(32)10-6-18)30(29)40-24(34)14-12-22-16(2)38-22/h3-16,21-22,31-32,35-36H,1-2H3/b13-11-,14-12-/t15-,16-,21-,22-/m0/s1 [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxyphenyl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate 546.15 10437437 BXGC0029529 16beta-Hydroxy-19S-vindolinine N-oxide C21H24N2O4 SZURHNIKTSQFGG-DKZPXPCGSA-N COC(=O)[C@@]1(O)CC23C(C41Nc1c(C54C3N(=O)(CC5)CC=C2)cccc1)C InChI=1S/C21H24N2O4/c1-13-18-8-5-10-23(26)11-9-19(16(18)23)14-6-3-4-7-15(14)22-21(13,19)20(25,12-18)17(24)27-2/h3-8,13,16,22,25H,9-12H2,1-2H3/t13?,16?,18?,19?,20-,21?,23?/m0/s1 368.17 24893872 BXGC0029530 n.a C18H21NO2 IHGAFCLLUGHOCJ-WMZOPIPTSA-N CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OC)ccc1CC3 InChI=1S/C18H21NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,8,11,16H,7,9-10,12H2,1-2H3/t16-,18-/m0/s1 283.16 BXGC0029531 Vanillyl glycol C10H14O4 QGFJORGLNPWXMK-QMMMGPOBSA-N OC[C@H](Cc1ccc(c(c1)OC)O)O InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3/t8-/m0/s1 (2S)-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 198.09 10750461 BXGC0029532 n.a C25H26Br4N4O9 ALSZLMBGOWGELL-IKMSSBETSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)CN=C(C2)C(=O)NC[C@H](C(=O)CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O)O InChI=1S/C25H26Br4N4O9/c1-40-18-10(26)3-24(20(36)16(18)28)5-12(32-9-24)22(38)30-7-14(34)15(35)8-31-23(39)13-6-25(42-33-13)4-11(27)19(41-2)17(29)21(25)37/h3-4,14,20-21,34,36-37H,5-9H2,1-2H3,(H,30,38)(H,31,39)/t14-,20+,21+,24+,25-/m1/s1 841.84 BXGC0029533 n.a C48H73NO12 FWMJPUBOGPIFOU-CKEFMZHRSA-N OC(=O)CCC=C[C@@H]1C=C(C)C[C@@]2(O1)CC[C@@]1(O2)O[C@@H]2C[C@H](O[C@@H]2C[C@H]1C)[C@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@]12C[C@@H](C)C[C@H](O1)[C@@H]1[C@H](O2)C[C@@]2(O1)NC[C@@H](C[C@@H]2C)C)O InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52- 855.51 BXGC0029534 3beta-Hydroxyisopimaric acid C20H30O3 YBMBNIGMAOBBDE-AEVHBADWSA-N C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H]([C@@]3(C)C(=O)O)O)C1 InChI=1S/C20H30O3/c1-5-18(2)10-8-14-13(12-18)6-7-15-19(14,3)11-9-16(21)20(15,4)17(22)23/h5-6,14-16,21H,1,7-12H2,2-4H3,(H,22,23)/t14-,15+,16-,18-,19+,20-/m0/s1 (1S,2S,4aR,4bS,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 318.22 102193489 BXGC0029535 oleuropein C25H32O13 RFWGABANNQMHMZ-JUVTZQQOSA-N OC[C@H]1O[C@@H](OC2OC=C(C(/C/2=C/C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14?,18-,20-,21+,22-,24?,25+/m1/s1 methyl (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 540.18 24721401 BXGC0029536 n.a C30H42O5 VTKZTYHDRBULDU-SXWTUJBASA-N OC[C@]1(C)C[C@@H]2[C@H]1CC(=O)C(=C)[C@@H](CCC2=C)OC(=O)[C@H]1CC/C=C(/C(=O)C[C@@H]2[C@H]1CC2(C)C)\C InChI=1S/C30H42O5/c1-17-10-11-27(19(3)26(33)13-24-21(17)15-30(24,6)16-31)35-28(34)20-9-7-8-18(2)25(32)12-23-22(20)14-29(23,4)5/h8,20-24,27,31H,1,3,7,9-16H2,2,4-6H3/b18-8+/t20-,21-,22-,23+,24+,27+,30-/m0/s1 482.3 BXGC0029537 n.a C15H21NO7 QAPZTOGRKYULRD-QCCPTGMXSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\[C@@H]1OC(=O)[C@@H]([C@@H]1O)C)/C InChI=1S/C15H21NO7/c1-6(3-10-13(19)7(2)15(22)23-10)9-5-16-12(14(20)21)8(9)4-11(17)18/h3,7-10,12-13,16,19H,4-5H2,1-2H3,(H,17,18)(H,20,21)/b6-3-/t7-,8+,9-,10+,12+,13+/m1/s1 327.13 BXGC0029538 n.a C30H52O4 SHCBCKBYTHZQGZ-AELBPGHMSA-N CC(=CCC[C@@]([C@@H]1CC[C@@]2([C@H]1[C@H](O)C[C@@H]1[C@]2(C)C[C@@H]([C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20-,21+,22+,23+,24-,25-,27-,28-,29+,30+/m1/s1 476.39 BXGC0029539 Dambullin C17H23NO4S QRQGRICUEXEWHL-JLHYYAGUSA-N CC(=CCOc1ccc(cc1)CCN=C(/C=C/S(=O)(=O)C)O)C InChI=1S/C17H23NO4S/c1-14(2)9-12-22-16-6-4-15(5-7-16)8-11-18-17(19)10-13-23(3,20)21/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,18,19)/b13-10+ (E)-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide 337.13 11099800 BXGC0029540 korupensamine E C24H27NO4 AFHOBLZGERHVHS-ZIAGYGMSSA-N COc1cc(O)c(c2c1[C@@H](C)N[C@@H](C2)C)c1ccc(c2c1cc(C)cc2O)OC InChI=1S/C24H27NO4/c1-12-8-16-15(6-7-20(28-4)24(16)18(26)9-12)23-17-10-13(2)25-14(3)22(17)21(29-5)11-19(23)27/h6-9,11,13-14,25-27H,10H2,1-5H3/t13-,14-/m1/s1 (1R,3R)-5-(5-hydroxy-4-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol 393.19 392425 CHEMBL463502 BXGC0029541 anhydrosafflor yellow B C48H52O26 NOXZTJVQKYBYAV-SOPRAFLBSA-N OC[C@H]([C@H]([C@@H]([C@H]1OC2=C(C1C1=C(O)C(=C(/C=C/c3ccc(cc3)O)O)C(=O)C(C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=C(C(=O)C2(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)/C=C/c1ccc(cc1)O)O)O)O)O InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h 4-[(2S)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl) 1044.27 102240413 BXGC0029542 carboxyatractyloside C31H46O18S2 AQFATIOBERWBDY-LNQSNDDKSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(C(=O)O)(C(=O)O)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,4 770.21 20055804 CXT BXGC0029543 6-epi-Karpoxanthin C40H58O4 DJOWTWWHMWQATC-OYQUVCAXSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+ (1S,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol 602.43 23258402 BXGC0029544 n.a C20H24O4 BBWDATRBMFZKCL-UHFFFAOYSA-N COc1c(O)cc(cc1O)CCC(=O)CCCCc1ccccc1 InChI=1S/C20H24O4/c1-24-20-18(22)13-16(14-19(20)23)11-12-17(21)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,13-14,22-23H,5-6,9-12H2,1H3 1-(3,5-dihydroxy-4-methoxyphenyl)-7-phenylheptan-3-one 328.17 72708395 BXGC0029545 n.a C16H29NO2 LWXKAVPXEDNHLL-BKTFRGKASA-N CCCC[C@@H](/C=C/1\CN2CCC[C@H]2[C@@]([C@@H]1O)(C)O)C InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/b13-10+/t12-,14-,15+,16+/m0/s1 267.22 BXGC0029546 Neostemonine C18H25NO4 QOGDMMIESMJKJI-HCBUYMGTSA-N COC1=C(C)C(=O)O/C/1=C\1/O[C@H]2[C@H]([C@@H]1C)[C@@H]1CCCN1CCC2 InChI=1S/C18H25NO4/c1-10-14-12-6-4-8-19(12)9-5-7-13(14)22-16(10)17-15(21-3)11(2)18(20)23-17/h10,12-14H,4-9H2,1-3H3/b17-16+/t10-,12-,13+,14+/m0/s1 319.18 101675311 BXGC0029547 Lycobetaine C16H11NO3 DFQOXFIPAAMFAU-UHFFFAOYSA-O [O+]=c1cc2CCn3c2c(c1)c1cc2OCOc2cc1c3 InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1 266.08 159646 CHEMBL253553 BXGC0029548 Ungeremine C16H11NO3 DFQOXFIPAAMFAU-UHFFFAOYSA-N O=c1cc2CCn3c2c(c1)c1cc2OCOc2cc1c3 InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2 265.07 3738100 50358566 CHEMBL479291 BXGC0029549 n.a C21H24O4 PSPGMFKSYHIFDO-INIZCTEOSA-N COc1c(O)c2C=C3C=CC(=O)C([C@H]3CC(=O)c2cc1C(C)C)(C)C InChI=1S/C21H24O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-9,11,16,24H,10H2,1-5H3/t16-/m0/s1 340.17 BXGC0029550 n.a C16H18O9 GWTUHAXUUFROTF-JUHZACGLSA-N O=C(O[C@@]1(C[C@@H](O)[C@@H]([C@@H](C1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14-,16+/m1/s1 354.1 BXGC0029551 Pilosanol A C29H32O10 AXODAJZSINDBPB-WAUBUFGSSA-N CCC(C(=O)c1c(O)c(Cc2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)c(c(c1OC)C)O)C InChI=1S/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3/t12?,22-,28+/m0/s1 1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]-2-methylbutan-1-one 540.2 44257096 CHEMBL3959830 BXGC0029552 Verbeofflin I C11H12O6 GEWJFDSWHDYAPS-UHFFFAOYSA-N CC(c1cc(coc1=O)C(=O)OC)CC(=O)O InChI=1S/C11H12O6/c1-6(3-9(12)13)8-4-7(10(14)16-2)5-17-11(8)15/h4-6H,3H2,1-2H3,(H,12,13) 3-(5-methoxycarbonyl-2-oxopyran-3-yl)butanoic acid 240.06 101875571 BXGC0029553 n.a C27H24O19 RYMZYVZCMNCUDN-IVLCIQBHSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O)O InChI=1S/C27H24O19/c28-6-15-19(36)22(45-25(40)7-1-10(29)16(33)11(30)2-7)23(27(42)44-15)46-26(41)8-3-12(31)17(34)14(4-8)43-21-9(24(38)39)5-13(32)18(35)20(21)37/h1-5,15,19,22-23,27-37,42H,6H2,(H,38,39)/t15-,19-,22+,23-,27-/m1/s1 652.09 BXGC0029554 Berkeleyone A C26H38O6 NNHHTFDBMMPBSL-JFPRQHOTSA-N COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@](C1=C)(C)C[C@@H]1[C@]2(C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1 446.27 57391090 8TC 50355789 CHEMBL1911627 BXGC0029555 Marchantin E C29H26O6 FMXHHHCREWAZNN-UHFFFAOYSA-N COC1Cc2cccc(c2)Oc2c(cccc2O)CCc2ccc(Oc3cc1cc(c3O)O)cc2 InChI=1S/C29H26O6/c1-33-26-15-19-4-2-6-23(14-19)35-29-20(5-3-7-24(29)30)11-8-18-9-12-22(13-10-18)34-27-17-21(26)16-25(31)28(27)32/h2-7,9-10,12-14,16-17,26,30-32H,8,11,15H2,1H3 470.17 5319274 CHEMBL2040590 BXGC0029556 Jionoside D C30H38O15 WKQLGHCWJNLUKK-ABJDFZNASA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-20(40-2)19(34)12-16)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)18(33)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23+,24+,25+,26+,27+,28+,29+,30-/m0/s [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 638.22 11972386 BXGC0029557 4-ketopinoresinol C20H20O7 JOVBAVJQHJYOID-MDVLYUJXSA-N COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1C(=O)O[C@@H]2c1ccc(c(c1)OC)O InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1 (3S,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one 372.12 44578390 CHEMBL479035 BXGC0029558 n.a C29H50O4 LGXBJXQQHGNJEP-NWNSINFZSA-N CC(CCC[C@H]([C@H]1CC[C@]2([C@]1(C)CC[C@@H]1[C@H]2C[C@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)OC(=O)C)O)C)C InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)22-12-15-29(32)24-17-26(33-20(4)30)25-16-21(31)10-13-27(25,5)23(24)11-14-28(22,29)6/h18-19,21-26,31-32H,7-17H2,1-6H3/t19-,21+,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 462.37 BXGC0029559 n.a C27H41NO5 GPTPCRUWEMJUEE-WQRRYOOFSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2([C@@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CN2)C(=O)O)C)C1)C InChI=1S/C27H41NO5/c1-14-23-21(33-27(14)9-6-15(13-28-27)24(31)32)11-20-18-5-4-16-10-17(29)7-8-25(16,2)19(18)12-22(30)26(20,23)3/h4,14-15,17-23,28-30H,5-13H2,1-3H3,(H,31,32)/t14-,15+,17-,18+,19-,20+,21-,22+,23-,25-,26+,27+/m0/s1 459.3 BXGC0029560 n.a C24H28O9 TZBMJQDKFVLNJT-LIBAHTEVSA-N COc1c(OC)c(OC)c2c(c1C(=O)O)C[C@@H](C)[C@@H]([C@H](c1c2c(OC)c2c(c1)OCO2)O)C InChI=1S/C24H28O9/c1-10-7-12-15(21(29-4)23(31-6)22(30-5)17(12)24(26)27)16-13(18(25)11(10)2)8-14-19(20(16)28-3)33-9-32-14/h8,10-11,18,25H,7,9H2,1-6H3,(H,26,27)/t10-,11+,18-/m1/s1 460.17 BXGC0029561 Gypenoside-IX C47H80O17 ZTQSADJAYQOCDD-HFKNMIEBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)C3[C@@]2(C)CCC3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15 916.54 44202890 BXGC0029562 Teinemine C27H45NO2 IRRHFODGOMSPEE-IXCDTRSDSA-N C[C@H]1CC[C@H](NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23-,24+,25-,26-,27-/m0/s1 (3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol 415.35 53477542 BXGC0029563 3-Octanol, acetate C10H20O2 STZUZYMKSMSTOU-JTQLQIEISA-N CCCCC[C@@H](OC(=O)C)CC InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1 [(3S)-octan-3-yl] acetate 172.15 11819488 BXGC0029564 Mirificin C26H28O13 ZBXWGKPUSLRPHX-QOIVFALESA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1 8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one 548.15 21676217 BXGC0029565 Michellamine F C47H48N2O8 VSDWMCJBOALEDE-WXFUMESZSA-N COc1cc(O)c(c2c1C(=N[C@@H](C2)C)C)c1cc(c(c2c1cc(C)cc2OC)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C InChI=1S/C47H48N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-35(42)51)16-30(46(53)44(26)37(12-20)55-7)31-17-29(27-11-21(2)13-38(56-8)45(27)47(31)54)43-33-15-23(4)49-25(6)41(33)39(57-9)19-36(43)52/h10-13,16-19,22-24,48,50-54H,14-15H2,1-9H3/t22-, 768.34 392428 CHEMBL501944 BXGC0029566 alpha-Allylbenzylallyl ether C13H16O VQJJJPBNIXFEFB-UHFFFAOYSA-N C=CCC(c1ccccc1)OCC=C InChI=1S/C13H16O/c1-3-8-13(14-11-4-2)12-9-6-5-7-10-12/h3-7,9-10,13H,1-2,8,11H2 1-prop-2-enoxybut-3-enylbenzene 188.12 535320 BXGC0029567 n.a C23H37NO6 FNRMXORIKJLSGX-PNTPPXCHSA-N COC[C@]12CCC(C34C2[C@@H](O)C(C3N(C1)CC)[C@@]1(C2C4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12?,13+,14?,15?,16?,17+,18+,19?,20?,21+,22-,23?/m1/s1 423.26 24883913 BXGC0029568 (?)-Caryachine-N-oxide C19H19NO5 NXKGXYXKEYAJTA-AUSJPIAWSA-N COc1cc2C[C@H]3c4cc5OCOc5cc4C[C@@H](c2cc1O)N3(=O)C InChI=1S/C19H19NO5/c1-20(22)14-4-11-6-18-19(25-9-24-18)8-13(11)15(20)3-10-5-17(23-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-,20+/m0/s1 341.13 102304443 BXGC0029569 Musclide A1 C8H18O5S RPESHUOYYLJEQJ-UHFFFAOYSA-N CC(CCC(C(C)C)OS(=O)(=O)O)O InChI=1S/C8H18O5S/c1-6(2)8(5-4-7(3)9)13-14(10,11)12/h6-9H,4-5H2,1-3H3,(H,10,11,12) (6-hydroxy-2-methylheptan-3-yl) hydrogen sulfate 226.09 5319969 BXGC0029570 Undec-5-en-2-one C11H20O GAZJVINYNDPROS-BQYQJAHWSA-N CCCCC/C=C/CCC(=O)C InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-10-11(2)12/h7-8H,3-6,9-10H2,1-2H3/b8-7+ (E)-undec-5-en-2-one 168.15 6365436 BXGC0029571 6-Deoxotyphasterol C28H50O3 WPHVOXMMNSLJSF-DAWJDVIISA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 (2S,3R,4R,5S)-2-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptane-3,4-diol 434.38 16061346 BXGC0029572 Tarasaponin III methyl ester C49H78O19 FBNHNCMZFHURCE-IGKQOAJFSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-34(57)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-36(59)37(35(58)38(67-42)39(60)62-8)66-40-33(56)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,5 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4- 970.51 44566501 CHEMBL449026 BXGC0029573 Taxchinin H C40H46O10 QKGOWVZVLXIPIY-RIRXJFKJSA-N O=C(O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)C[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)OC(=O)c1ccccc1)C)O)C(O)(C)C)C)/C=C/c1ccccc1 InChI=1S/C40H46O10/c1-23-29-21-40(38(5,6)46)22-30(43)24(2)34(40)35(50-37(45)28-16-12-9-13-17-28)36(48-26(4)42)39(29,7)32(47-25(3)41)20-31(23)49-33(44)19-18-27-14-10-8-11-15-27/h8-19,29-32,35-36,43,46H,1,20-22H2,2-7H3/b19-18+/t29-,30+,31+,32+,35-,36+,39+,4 [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate 686.31 5321681 BXGC0029574 n.a C31H52O7 JVAZEHXCTTXFOW-NSHASWTQSA-N COC(=O)[C@@]12CCC(C[C@H]2[C@H]2[C@@](C[C@@H]1O)(C)[C@]1(C)CC[C@H]3[C@]([C@@H]1CC2)(C)C[C@@H]([C@@H](C3(CO)CO)O)O)(C)C InChI=1S/C31H52O7/c1-26(2)11-12-31(25(37)38-6)19(13-26)18-7-8-21-27(3)14-20(34)24(36)30(16-32,17-33)22(27)9-10-28(21,4)29(18,5)15-23(31)35/h18-24,32-36H,7-17H2,1-6H3/t18-,19-,20-,21-,22-,23-,24-,27+,28+,29-,31+/m0/s1 536.37 BXGC0029575 1-hydroxy-6,7-dimethoxyxanthone C15H12O5 YRCPSEQLYMRLGA-UHFFFAOYSA-N COc1cc2c(cc1OC)oc1c(c2=O)c(O)ccc1 InChI=1S/C15H12O5/c1-18-12-6-8-11(7-13(12)19-2)20-10-5-3-4-9(16)14(10)15(8)17/h3-7,16H,1-2H3 1-hydroxy-6,7-dimethoxyxanthen-9-one 272.07 14189054 BXGC0029576 Bupleuroside IX C43H72O13 JVUSSFLOGJOFHV-UGBULOSSSA-N COC1C=C2C3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2(C1[C@@]1(C)CC[C@@H](C(C1CC2)(C)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C)O InChI=1S/C43H72O13/c1-21-29(47)34(56-36-32(50)31(49)30(48)25(19-44)54-36)33(51)37(53-21)55-28-11-12-40(6)26(39(28,4)5)10-13-41(7)35(40)24(52-9)16-22-23-17-38(2,3)14-15-43(23,20-45)27(46)18-42(22,41)8/h16,21,23-37,44-51H,10-15,17-20H2,1-9H3/t21-,23?,24?,25 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,6aR,6bS,8S,8aS,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethy 796.5 10417870 BXGC0029577 2-heptylcyclopentanone C12H22O PJXHBTZLHITWFX-UHFFFAOYSA-N CCCCCCCC1CCCC1=O InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3 2-heptylcyclopentan-1-one 182.17 8710 CHEMBL3185887 BXGC0029578 Nigrolineaxanthone E C24H26O6 QFBAAHOFCQDCQH-UHFFFAOYSA-N C=CC(c1c(OC)c(CC=C(C)C)c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C InChI=1S/C24H26O6/c1-7-24(4,5)17-21(29-6)13(9-8-12(2)3)18(26)16-19(27)14-10-11-15(25)20(28)22(14)30-23(16)17/h7-8,10-11,25-26,28H,1,9H2,2-6H3 1,5,6-trihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one 410.17 21576570 CHEMBL1254295 BXGC0029579 dihydroreynosin C15H22O3 JWBPWNWPEVPCMJ-DMLGPZFASA-N C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,15-/m0/s1 (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one 250.16 189086 CHEMBL272177 BXGC0029580 4-Methylpentyl isobutyrate C10H20O2 AJCVRKAWPQPCAA-UHFFFAOYSA-N CC(CCCOC(=O)C(C)C)C InChI=1S/C10H20O2/c1-8(2)6-5-7-12-10(11)9(3)4/h8-9H,5-7H2,1-4H3 4-methylpentyl 2-methylpropanoate 172.15 3084616 BXGC0029581 Shomaside C C27H30O15 UEFRIVIHMWFPPY-NKQMXYLVSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(cc2)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-39-17-10-13(4-8-16(17)40-25-22(33)21(32)20(31)18(12-28)41-25)5-9-19(30)42-23(24(34)35)27(38,26(36)37)11-14-2-6-15(29)7-3-14/h2-10,18,20-23,25,28-29,31-33,38H,11-12H2,1H3,(H,34,35)(H,36,37)/b9-5+/t18-,20-,21+,22-,23-,25-,27-/m1/s1 (2R,3S)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid 594.16 46209907 CHEMBL1096591 BXGC0029582 1,2-Dimethoxyanthracene-9,10-Dione C16H12O4 AMKRBKSZCGCEJK-UHFFFAOYSA-N COc1c(OC)ccc2c1C(=O)c1ccccc1C2=O InChI=1S/C16H12O4/c1-19-12-8-7-11-13(16(12)20-2)15(18)10-6-4-3-5-9(10)14(11)17/h3-8H,1-2H3 1,2-dimethoxyanthracene-9,10-dione 268.07 4217712 CHEMBL52884 BXGC0029583 Anhydrocinnzeylanone C20H28O6 UKRWFVKYGNPCSU-IEVHPPSWSA-N O=C1O[C@@]23C(=O)C(C)CC[C@@]3([C@@](C1)(C)[C@]1([C@]2(O)C(=C(C1)C(C)C)C)O)O InChI=1S/C20H28O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,23-25H,6-9H2,1-5H3/t11?,16-,17-,18+,19+,20+/m0/s1 364.19 10808762 BXGC0029584 Swerilactone N C13H14O4 JUHKDTASENLCRJ-LBPRGKRZSA-N CC(=O)C[C@@H](c1cccc2c1CCOC2=O)O InChI=1S/C13H14O4/c1-8(14)7-12(15)10-3-2-4-11-9(10)5-6-17-13(11)16/h2-4,12,15H,5-7H2,1H3/t12-/m0/s1 5-[(1S)-1-hydroxy-3-oxobutyl]-3,4-dihydroisochromen-1-one 234.09 53494394 CHEMBL1817921 BXGC0029585 Biochanin A, Dimethyl Ether C18H16O5 PVVORTURQPBPEQ-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(OC)cc(c2)OC InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-16-9-13(21-2)8-15(22-3)17(16)18(14)19/h4-10H,1-3H3 5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one 312.1 136420 CHEMBL13097 BXGC0029586 Isoyuanhuadine C32H42O10 NHELFTYSELEEFD-COIZZEIWSA-N CCCCC/C=C\C=C\C12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11-,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+, 586.28 73345818 CHEMBL2376818 BXGC0029587 16,17-Didehydroadynerigenin C23H30O4 QAPFXHNAUGFNJO-MAPCZTJPSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@]13[C@@H]2CC[C@]2([C@]3(O1)CC=C2C1=CC(=O)OC1)C)C InChI=1S/C23H30O4/c1-20-7-4-16(24)12-15(20)3-9-22-18(20)6-8-21(2)17(5-10-23(21,22)27-22)14-11-19(25)26-13-14/h5,11,15-16,18,24H,3-4,6-10,12-13H2,1-2H3/t15-,16+,18-,20+,21-,22+,23-/m1/s1 370.21 101713198 BXGC0029588 n.a C43H76O10 IWJCRGZJKBTJLY-FNDMRJAYSA-N CCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,36-37,40-44,47-49H,3-10,12,15,19-35H2,1-2H3/b13-11-,16-14+,18-17-/ 752.54 BXGC0029589 2,4-DIMETHYLSTYRENE C10H12 OEVVKKAVYQFQNV-UHFFFAOYSA-N C=Cc1ccc(cc1C)C InChI=1S/C10H12/c1-4-10-6-5-8(2)7-9(10)3/h4-7H,1H2,2-3H3 1-ethenyl-2,4-dimethylbenzene 132.09 16694 BXGC0029590 n.a C27H26O10 KELYKXIEBFGAKA-BNIKKZEQSA-N COc1cc2C[C@H]3C(=O)c4c([C@@H](c2cc1OC(=O)C)[C@H]3COC(=O)C)cc(c(c4)OC(=O)C)OC(=O)C InChI=1S/C27H26O10/c1-12(28)34-11-21-19-6-16-7-22(33-5)23(35-13(2)29)8-17(16)26(21)18-9-24(36-14(3)30)25(37-15(4)31)10-20(18)27(19)32/h7-10,19,21,26H,6,11H2,1-5H3/t19-,21+,26-/m1/s1 510.15 BXGC0029591 n.a C7H15NO5 CLVUFWXGNIFGNC-BNWJMWRWSA-N OC[C@H]1N[C@H](CO)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1 193.1 50403720 CHEMBL2111688 BXGC0029592 n.a C24H32O6 CHWHQKGWMYXOKD-RSRVBPOASA-N CC(=O)C[C@H]1OCC2=CC[C@@]3([C@@H]([C@]12O[C@@H](CC(=O)C)C3)/C=C/OC(=O)C=C(C)C)C InChI=1S/C24H32O6/c1-15(2)10-22(27)28-9-7-20-23(5)8-6-18-14-29-21(12-17(4)26)24(18,20)30-19(13-23)11-16(3)25/h6-7,9-10,19-21H,8,11-14H2,1-5H3/b9-7+/t19-,20-,21+,23-,24-/m0/s1 416.22 BXGC0029593 Stilbene-3,3',4,4'-tetrol C14H12O4 DZYRGJKHEGXOCR-OWOJBTEDSA-N Oc1ccc(cc1O)/C=C/c1ccc(c(c1)O)O InChI=1S/C14H12O4/c15-11-5-3-9(7-13(11)17)1-2-10-4-6-12(16)14(18)8-10/h1-8,15-18H/b2-1+ 4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-diol 244.07 5468835 50045929 CHEMBL99801 BXGC0029594 1,3-dichloro-1-propene C3H4Cl2 UOORRWUZONOOLO-OWOJBTEDSA-N ClC/C=C/Cl InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+ (E)-1,3-dichloroprop-1-ene 109.97 24726 CHEMBL155926 BXGC0029595 Isomorellinol C33H38O7 UWZMGTSPGQXAAP-VHRVKJKHSA-N OC/C(=C/C[C@@]12OC(C3[C@@]42Oc2c(C(=O)C4=C[C@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+/t19-,23?,32+,33-/m0/s1 546.26 16078250 CHEMBL3809642 BXGC0029596 teucvin C19H20O5 XJRMFKRYVTYFPN-UISQBHBMSA-N O=C1O[C@@H]2C3=C1CCC[C@@H]3[C@]1([C@@H](C2)C)C[C@H](OC1=O)c1cocc1 InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13+,14+,15+,19-/m1/s1 328.13 179592 CHEMBL521585 BXGC0029597 n.a C30H50O2 CISYXFSTZZQVIH-NIYAVATFSA-N CC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)O InChI=1S/C30H50O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h14,20-21,23-26,31-32H,1,9-13,15-18H2,2-8H3/t20-,21-,23-,24-,25+,26+,28-,29-,30+/m1/s1 442.38 BXGC0029598 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxychromen-4-One;Hydrate C21H20O11.H2O UGZLJOKGLBVBHF-IKGPWECESA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O InChI=1S/C21H20O11.H2O/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8;/h2-7,15,17-18,21-26,28-29H,1H3;1H2/t7-,15-,17+,18+,21-;/m0./s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;hydrate 448.1 16219923 CHEMBL1707283 BXGC0029599 helichrysoside C30H26O14 NBAZENYUDPJQIH-DVQXAVRRSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26+,27-,30+/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 610.13 5317991 CHEMBL437553 BXGC0029600 Daibucarboline A C19H16N2O3 JKRLKWREOILLPH-UHFFFAOYSA-N COc1nc(Cc2ccc(cc2)O)c2c(c1)c1cc(O)ccc1[nH]2 InChI=1S/C19H16N2O3/c1-24-18-10-15-14-9-13(23)6-7-16(14)21-19(15)17(20-18)8-11-2-4-12(22)5-3-11/h2-7,9-10,21-23H,8H2,1H3 1-[(4-hydroxyphenyl)methyl]-3-methoxy-9H-pyrido[3,4-b]indol-6-ol 320.12 56649389 50359988 CHEMBL1927942 BXGC0029601 EUPAROTIN ACETATE C22H26O8 RGPNOZYPJYBPCP-UPVVJIFBSA-N C/C=C(\C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)C(=C[C@H]2OC(=O)C)C)/C InChI=1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 [(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-9a-hydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate 418.16 5281456 CHEMBL404627 BXGC0029602 3-(2,3-Dihydroxy-3-Methylbutyl)Resveratrol C19H22O5 BPJJUNOJJPFGCB-OAJJDEHYSA-N Oc1cc(/C=C/c2ccc(c(c2)C[C@H](C(O)(C)C)O)O)cc(c1)O InChI=1S/C19H22O5/c1-19(2,24)18(23)10-14-7-12(5-6-17(14)22)3-4-13-8-15(20)11-16(21)9-13/h3-9,11,18,20-24H,10H2,1-2H3/b4-3+/t18-/m1/s1 5-[(E)-2-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]ethenyl]benzene-1,3-diol 330.15 10991144 50269597 CHEMBL446319 BXGC0029603 n.a C29H36O15 FBSKJMQYURKNSU-YYDYDPMDSA-N OC[C@H]1O[C@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28-,29-/m0/s1 624.21 BXGC0029604 n.a C19H28O3 ZCKXZEHILIXDGE-VHOWLIBISA-N O[C@H]1CC[C@]2(C(=C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2)O)C)C InChI=1S/C19H28O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h7,11-15,20-21H,3-6,8-10H2,1-2H3/t11-,12+,13+,14-,15-,18+,19+/m0/s1 304.2 BXGC0029605 n.a C19H24O6 DUQSSEQKLJQACA-SMPAOXSRSA-N O=C(C(C)C)O[C@@H]1C[C@@](C)(O)/C=C\C(=O)/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C InChI=1S/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6-,11-8+/t14-,15-,16+,19+/m1/s1 [(3aR,4R,6R,7Z,10E,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate 348.16 BXGC0029606 bursehernin C21H22O6 IYBDDRJHJMFFBB-JKSUJKDBSA-N COc1cc(ccc1OC)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1 (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 370.14 94504 BXGC0029607 3-Decyn-2-ol C10H18O PGIQIBRWODQISW-UHFFFAOYSA-N CCCCCCC#CC(O)C InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-7H2,1-2H3 dec-3-yn-2-ol 154.14 536504 BXGC0029608 isolinderanolide B C19H32O3 FCLYKYQBTSMTJB-SOBQPUOHSA-N CCCCCCCCCCCCC/C=C/1\C(=O)OC(=C)[C@@H]1O InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-/t18-/m0/s1 (3Z,4R)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one 308.24 53308122 BXGC0029609 hydroxyphaseolin C20H18O5 LPBAKOAUSJMTEN-UHFFFAOYSA-N Oc1ccc2c(c1)OCC1(C2Oc2c1ccc1c2C=CC(O1)(C)C)O InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-5-14-17(12)24-18-13-4-3-11(21)9-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3 338.12 3084583 BXGC0029610 Myrciacitrin V C30H30O13 UNSZUCUHDNOPMN-FJPKCJJDSA-N Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2C)O[C@@H](CC3=O)c2cc(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H30O13/c1-12-23(35)22-19(34)10-20(17-9-16(32)7-8-18(17)33)41-28(22)13(2)27(12)43-30-26(38)25(37)24(36)21(42-30)11-40-29(39)14-3-5-15(31)6-4-14/h3-9,20-21,24-26,30-33,35-38H,10-11H2,1-2H3/t20-,21+,24+,25-,26+,30-/m0/s1 [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate 598.17 10371340 BXGC0029611 cariphenone A C19H18O4 PCBXFMMSIAZNOI-UHFFFAOYSA-N Oc1c(C)c2OC(C)(C)C=Cc2c(c1C(=O)c1ccccc1)O InChI=1S/C19H18O4/c1-11-15(20)14(16(21)12-7-5-4-6-8-12)17(22)13-9-10-19(2,3)23-18(11)13/h4-10,20,22H,1-3H3 (5,7-dihydroxy-2,2,8-trimethylchromen-6-yl)-phenylmethanone 310.12 11381331 CHEMBL456079 BXGC0029612 Cudraflavanone B C20H20O6 QMYILUYFNCCEPY-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)CC(O2)c1ccc(cc1O)O)C InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-18-19(20(13)25)16(24)9-17(26-18)12-6-4-11(21)7-14(12)22/h3-4,6-8,17,21-23,25H,5,9H2,1-2H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 356.13 509244 CHEMBL460437 BXGC0029613 10-Hydroxyaloin A C21H22O10 WRQPROLXESIJKE-CRZBQJGTSA-N OCc1cc(O)c2c(c1)[C@@](O)([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2/t13-,16-,18+,19-,20-,21-/m1/s1 (10R)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one 434.12 14889736 BXGC0029614 n.a C21H20O10 SKKXALUAXPQBOM-URPFMPCTSA-N O[C@@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)C)Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(cc1)O InChI=1S/C21H20O10/c1-8-16(24)19(27)20(28)21(29-8)31-14-7-13-15(18(26)17(14)25)11(23)6-12(30-13)9-2-4-10(22)5-3-9/h2-8,16,19-22,24-28H,1H3/t8-,16-,19-,20-,21-/m0/s1 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 69753795 BXGC0029615 caffeoyl-tyrosine C18H17NO6 JRXLVUMFJASLDR-PXYYCUNGSA-N OC(=N[C@H](C(=O)O)Cc1ccc(cc1)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)9-14(18(24)25)19-17(23)8-4-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+/t14-/m0/s1 (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid 343.11 10308838 CHEMBL4126715 BXGC0029616 1,5-Dicaffeoyl quinic acid C25H24O12 YDDUMTOHNYZQPO-ZSGFIFMUSA-N O=C(O[C@H]1C[C@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m0/s1 (1R,3S,4S,5S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid 516.13 13520496 CHEMBL4246398 BXGC0029617 Bicyclo[3.1.0]hexene,6-isopropylo C10H16 CSIZHOMQBOGEAV-PSASIEDQSA-N CC(=C1[C@@H]2[C@@]1(C)CCC2)C InChI=1S/C10H16/c1-7(2)9-8-5-4-6-10(8,9)3/h8H,4-6H2,1-3H3/t8-,10-/m1/s1 (1R,5S)-1-methyl-6-propan-2-ylidenebicyclo[3.1.0]hexane 136.13 97546416 BXGC0029618 curcumol C15H24O2 QRMPRVXWPCLVNI-GBUDGIQGSA-N CC([C@@H]1C[C@]23OC1(O)CC(=C)[C@@H]3CC[C@@H]2C)C InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15?/m0/s1 236.18 21598795 BXGC0029619 Galdosol C20H24O5 SWVDNEGGBBYXGS-UWVAXJGDSA-N O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c(C2=O)cc(c(c1O)O)C(C)C InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17,21,23H,5-7H2,1-4H3/t16-,17+,20+/m1/s1 344.16 13966127 CHEMBL4098794 BXGC0029620 Longicamphenylone C15H24O VMYWIJUHQAMXNC-UHFFFAOYSA-N O=C1C2CCC3C1(C)CCCC(C23C)(C)C InChI=1S/C15H24O/c1-13(2)8-5-9-14(3)11-7-6-10(12(14)16)15(11,13)4/h10-11H,5-9H2,1-4H3 220.18 91747202 BXGC0029621 n.a C50H82O19 ZYKKXODJGWOMGM-KDBVGFATSA-N CCO[C@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]2(C)CC[C@H]2[C@]3(C)CC[C@H](C2(C)C)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)O)O)[C@@H]2[C@@]1(CCC(C2)(C)C)C(=O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C50H82O19/c1-9-63-31-19-49(8)23(24-18-45(2,3)16-17-50(24,31)44(62)69-42-39(61)36(58)33(55)26(21-52)65-42)10-11-29-47(6)14-13-30(46(4,5)28(47)12-15-48(29,49)7)67-43-40(37(59)34(56)27(22-53)66-43)68-41-38(60)35(57)32(54)25(20-51)64-41/h10,24-43,51- 986.55 BXGC0029622 Pilloin C17H14O6 UDBHJDTXPDRDNS-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)OC InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-8,18-19H,1-2H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one 314.08 5320496 CHEMBL483424 BXGC0029623 1-hydroxybaccatin I C32H44O14 LUTPIRPNUNHFEV-ZKBWLWPRSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31-,32+/m0/s1 652.27 5318150 BXGC0029624 Protosappanin A C15H12O5 MUKYVRVYBBYJSI-UHFFFAOYSA-N O=C1COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O InChI=1S/C15H12O5/c16-9-1-2-11-12-6-14(19)13(18)4-8(12)3-10(17)7-20-15(11)5-9/h1-2,4-6,16,18-19H,3,7H2 272.07 128001 CHEMBL447427 BXGC0029625 n.a C30H48O6 BMPKVVLYKVNDQD-QMSNONQISA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@@]1(O)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21+,22-,23+,25-,26-,27-,28-,29+,30+/m1/s1 504.35 BXGC0029626 n.a C36H43NO14 AVWLFUPXDFPXOR-NQDJLKGZSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)OC)C(=O)/C=C/c1ccc(c(c1)OC)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H43NO14/c1-5-20-22(23(34(45)48-4)17-49-35(20)51-36-33(44)32(43)31(42)29(16-38)50-36)14-24-21-15-26(40)28(47-3)13-19(21)10-11-37(24)30(41)9-7-18-6-8-25(39)27(12-18)46-2/h5-9,12-13,15,17,20,22,24,29,31-33,35-36,38-40,42-44H,1,10-11,14,16H2,2-4H3 713.27 BXGC0029627 4',6-Dihydroxy-4-Methoxyisoaurone C16H12O5 RVZXSEMJMMVLJJ-WUXMJOGZSA-N COc1cc(O)cc2c1/C(=C\c1ccc(cc1)O)/C(=O)O2 InChI=1S/C16H12O5/c1-20-13-7-11(18)8-14-15(13)12(16(19)21-14)6-9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/b12-6+ (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one 284.07 46848332 CHEMBL1164845 BXGC0029628 Cembrene C20H32 DMHADBQKVWXPPM-VWWJBHNLSA-N C/C/1=C\CC/C(=C/C/C=C(\C=C/[C@@H](CC1)C(C)C)/C)/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8+,18-10-,19-11+/t20-/m0/s1 (1Z,3Z,6E,10E,14S)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 272.25 23281217 BXGC0029629 n.a C3H2Br3I VRGQVTFBMFQTIH-UHFFFAOYSA-N BrC(C=C(I)Br)Br InChI=1S/C3H2Br3I/c4-2(5)1-3(6)7/h1-2H 401.68 BXGC0029630 rosmarinic acid methyl ester C19H18O8 XHALVRQBZGZHFE-QGZVFWFLSA-N COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/t17-/m1/s1 methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate 374.1 3012090 CHEMBL1765650 BXGC0029631 n.a C14H27NO3 GKAGMQMUZOEEEM-TYDXBBDOSA-N CCCCC[C@@H]([C@H](/C=C/C(=NCC(C)C)O)O)O InChI=1S/C14H27NO3/c1-4-5-6-7-12(16)13(17)8-9-14(18)15-10-11(2)3/h8-9,11-13,16-17H,4-7,10H2,1-3H3,(H,15,18)/b9-8+/t12-,13-/m0/s1 257.2 BXGC0029632 n.a C28H22O6 FQWLMRXWKZGLFI-WUFINQPMSA-N Oc1ccc(cc1)C=Cc1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/t27-,28+/m0/s1 5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 454.14 91060526 BXGC0029633 Kadsurenin C C21H26O5 YYEUHNBQISBESB-OFUJBLJQSA-N C=CCC1=C[C@@]2(OC)[C@@H]([C@@H](C1=O)[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC)O InChI=1S/C21H26O5/c1-6-7-14-11-21(26-5)12(2)17(18(19(14)22)20(21)23)13-8-9-15(24-3)16(10-13)25-4/h6,8-12,17-18,20,23H,1,7H2,2-5H3/t12-,17+,18-,20-,21+/m1/s1 (1S,5R,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one 358.18 11439770 BXGC0029634 4-methoxystyrene C9H10O UAJRSHJHFRVGMG-UHFFFAOYSA-N COc1ccc(cc1)C=C InChI=1S/C9H10O/c1-3-8-4-6-9(10-2)7-5-8/h3-7H,1H2,2H3 1-ethenyl-4-methoxybenzene 134.07 12507 BXGC0029635 dodecyl methacrylate C16H30O2 GMSCBRSQMRDRCD-UHFFFAOYSA-N CCCCCCCCCCCCOC(=O)C(=C)C InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3 dodecyl 2-methylprop-2-enoate 254.22 8906 CHEMBL1903701 BXGC0029636 1-butyl oleate C22H42O2 WIBFFTLQMKKBLZ-SEYXRHQNSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12- butyl (Z)-octadec-9-enoate 338.32 5354342 CHEMBL3183174 BXGC0029637 tribulusamide B C36H34N2O9 XVJJOSGFWYDEBL-HLCHFAOESA-N COc1cc(/C=C/C(=NCCc2ccc(cc2)O)O)cc2c1O[C@H]([C@H]2C(=NCC(=O)c1ccc(cc1)O)O)c1ccc(c(c1)OC)O InChI=1S/C36H34N2O9/c1-45-30-19-24(8-13-28(30)41)34-33(36(44)38-20-29(42)23-6-11-26(40)12-7-23)27-17-22(18-31(46-2)35(27)47-34)5-14-32(43)37-16-15-21-3-9-25(39)10-4-21/h3-14,17-19,33-34,39-41H,15-16,20H2,1-2H3,(H,37,43)(H,38,44)/b14-5+/t33-,34-/m0/s1 (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide 638.23 10394345 BXGC0029638 Racemosidine B C37H40N2O6 DGAIZFTYTKDOEN-WDYNHAJCSA-N COc1c(OC)cc2c3c1Oc1ccc(cc1)C[C@H]1N(C)CCc4c1cc(Oc1cc(C[C@@H]3N(CC2)C)ccc1O)c(c4)OC InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(42-4)36(37)43-5)13-15-39(2)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 608.29 46872238 CHEMBL1172569 BXGC0029639 linoleic acid C18H32O2 OYHQOLUKZRVURQ-AVQMFFATSA-M CCCCC/C=C/C/C=C/CCCCCCCC(=O)[O-] InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6+,10-9+ (9E,12E)-octadeca-9,12-dienoate 279.23 5867807 BXGC0029640 (1R,7aalpha)-3beta,7beta-Epoxy-4-methylene-6alpha-acetoxy-7-(chloromethyl)octahydrocyclopenta[c]pyran-1alpha,4aalpha-diol C12H15ClO6 ZTKRNEHDDSFTES-ANNWIZPPSA-N ClC[C@@]12O[C@@H]3O[C@H]([C@H]2[C@](C[C@@H]1OC(=O)C)(C3=C)O)O InChI=1S/C12H15ClO6/c1-5-10-18-9(15)8-11(5,16)3-7(17-6(2)14)12(8,4-13)19-10/h7-10,15-16H,1,3-4H2,2H3/t7-,8-,9+,10-,11-,12+/m0/s1 290.06 49831711 CHEMBL1270452 BXGC0029641 n.a C21H32O3 LZXFMXAQLYNMRU-KJPJJYFNSA-N COC(=O)[C@@]1(C)C[C@H](O)C[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C(\C=C)/C)C InChI=1S/C21H32O3/c1-7-14(2)8-10-17-15(3)9-11-18-20(17,4)12-16(22)13-21(18,5)19(23)24-6/h7-8,16-18,22H,1,3,9-13H2,2,4-6H3/b14-8-/t16-,17-,18+,20+,21+/m1/s1 332.24 BXGC0029642 n.a C15H20Br2O2 DPWYAIMGBFGBCG-KZZJSKRPSA-N C#C/C=C/C[C@@H]1O[C@H]2C[C@@H]1O[C@H](CC)[C@H](C[C@@H]2Br)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-15-9-14(19-13)11(17)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13-,14-,15-/m0/s1 389.98 BXGC0029643 Isobutanal C4H8O AMIMRNSIRUDHCM-HOSYLAQJSA-N [17O]=CC(C)C InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3/i5+1 2-methylpropanal 72.06 11686898 BXGC0029644 4-(2,4,4-Trimethyl-cyclohexa-1,5-dienyl)-but-3-en-2-one C13H18O HYYFMTHLPBTTPM-AATRIKPKSA-N CC(=O)/C=C/C1=C(C)CC(C=C1)(C)C InChI=1S/C13H18O/c1-10-9-13(3,4)8-7-12(10)6-5-11(2)14/h5-8H,9H2,1-4H3/b6-5+ (E)-4-(2,4,4-trimethylcyclohexa-1,5-dien-1-yl)but-3-en-2-one 190.14 5363898 BXGC0029645 Jugnaphthalenoside B C29H30O16 DCGNSAHTLCWSJS-RBKVSZQXSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc2c(c3c1c(O)ccc3)oc(=O)c1c2c(O)c(O)c(c1)O InChI=1S/C29H30O16/c1-8-18(32)22(36)24(38)28(42-8)41-7-15-20(34)23(37)25(39)29(44-15)43-14-6-10-16-11(5-13(31)19(33)21(16)35)27(40)45-26(10)9-3-2-4-12(30)17(9)14/h2-6,8,15,18,20,22-25,28-39H,7H2,1H3/t8-,15+,18-,20+,22+,23-,24+,25+,28+,29+/m0/s1 1,8,9,10-tetrahydroxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxynaphtho[1,2-c]isochromen-6-one 634.15 60149220 BXGC0029646 galactonolactone C6H10O6 WTXGYGWMPUGBAL-MGCNEYSASA-N O[C@@H]1COC(=O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C6H10O6/c7-2-1-12-6(11)5(10)4(9)3(2)8/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1 (3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxepan-2-one 178.05 151006 BXGC0029647 1-O,4-O-Digalloyl-alpha-D-glucopyranose C20H20O14 SHIFRHHJGRQKNK-HKFFBFELSA-N OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C20H20O14/c21-5-12-17(33-18(30)6-1-8(22)13(26)9(23)2-6)15(28)16(29)20(32-12)34-19(31)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16-,17-,20-/m1/s1 [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate 484.09 14605152 BXGC0029648 n.a C10H10O4 GUCDQYRLEPKXBP-RGOKHQFPSA-N Oc1cccc2c1[C@H](O)[C@@H]1O[C@@H]1[C@@H]2O InChI=1S/C10H10O4/c11-5-3-1-2-4-6(5)8(13)10-9(14-10)7(4)12/h1-3,7-13H/t7-,8+,9-,10+/m1/s1 194.06 130985823 BXGC0029649 Navenone C C16H16O2 ONNZAZQZGRSKKD-VTXBTNDESA-N CC(=O)/C=C/C=C/C=C/C=C/c1ccc(cc1)O InChI=1S/C16H16O2/c1-14(17)8-6-4-2-3-5-7-9-15-10-12-16(18)13-11-15/h2-13,18H,1H3/b4-2+,5-3+,8-6+,9-7+ (3E,5E,7E,9E)-10-(4-hydroxyphenyl)deca-3,5,7,9-tetraen-2-one 240.12 15380316 BXGC0029650 ICFXJOAKQGDRCT-NYNSWMPPSA-N C29H48O2 ICFXJOAKQGDRCT-NYNSWMPPSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24?,25?,27?,28+,29-/m1/s1 (3S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one 428.37 91753723 BXGC0029651 Isorhamnetin 3-O-Rhamnoside C22H22O11 UXXAEVMOIUAYQT-UFGFRKJLSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-11(24)13(5-9)30-2/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 462.12 23634491 CHEMBL485261 BXGC0029652 Bruceine G C20H26O8 BTMQZYLHKCMAJQ-FMSQRDJMSA-N O=C1C=C(C)[C@H]2[C@@](C1)(C)[C@H]1[C@@H](O)[C@H](O)[C@@]3([C@H]4[C@@]1([C@@H]([C@@H]2O)OC(=O)[C@@H]4O)CO3)C InChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14+,15+,16-,18+,19+,20-/m1/s1 394.16 102059835 BXGC0029653 Powellin C17H19NO4 VXTCKUJRGBGTEH-UHFFFAOYSA-N COc1c2CN3CCC4(c2cc2c1OCO2)C3CC(C=C4)O InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3 301.13 627287 BXGC0029654 mulberrofuran G C34H26O8 MJJWBJFYYRAYKU-UHFFFAOYSA-N CC1=CC2c3c(O)cc(cc3OC3(C2C(C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3 562.16 196583 BXGC0029655 KushenolV C21H22O7 NNBXZDZKDHWELJ-KRWDZBQOSA-N COc1cc([C@@H]2CC(=O)c3c(O2)cc(c(c3O)CC=C(C)C)O)c(cc1O)O InChI=1S/C21H22O7/c1-10(2)4-5-11-14(23)8-19-20(21(11)26)16(25)9-17(28-19)12-6-18(27-3)15(24)7-13(12)22/h4,6-8,17,22-24,26H,5,9H2,1-3H3/t17-/m0/s1 (2S)-2-(2,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 386.14 10572194 CHEMBL480869 BXGC0029656 n.a C32H44O14 YUGIEMWECOIFRK-MMRPERJDSA-N CC(=O)O[C@H]1C[C@]2(OC(=O)C)[C@@H](OC(=O)C)[C@@H]3[C@]4(OC4)[C@@H](O)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32-/m0/s1 652.27 BXGC0029657 7-Hydroxycostal C15H22O2 VRDBEJGMTYROKE-ZNMIVQPWSA-N O=CC(=C)[C@]1(O)CC[C@@]2([C@@H](C1)C(=C)CCC2)C InChI=1S/C15H22O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h10,13,17H,1-2,4-9H2,3H3/t13-,14+,15-/m0/s1 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enal 234.16 14165821 BXGC0029658 (2E,5R)-2-Hexa-2,4-Diynylidene-1,6-Dioxaspiro[4.4]Non-3-Ene C13H12O2 WTRXKCNFPMTAJV-BWODNOAJSA-N CC#CC#C/C=C/1\C=C[C@]2(O1)CCCO2 InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+/t13-/m1/s1 (2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene 200.08 44575220 CHEMBL445872 BXGC0029659 dimethylmatairesinol C22H26O6 SNAOLIMFHAAIER-DLBZAZTESA-N COc1ccc(cc1OC)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)OC InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3/t16-,17+/m0/s1 (3R,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 386.17 384877 CHEMBL476709 BXGC0029660 1,3-Dimethoxy-10-methylacridone C16H15NO3 WNNQYTLUXXDDQL-UHFFFAOYSA-N COc1cc(OC)cc2c1c(=O)c1c(n2C)cccc1 InChI=1S/C16H15NO3/c1-17-12-7-5-4-6-11(12)16(18)15-13(17)8-10(19-2)9-14(15)20-3/h4-9H,1-3H3 1,3-dimethoxy-10-methylacridin-9-one 269.11 83122 BXGC0029661 n.a C19H24O6 ZKQWDJFVKBUBDS-XKGWBLHKSA-N OO[C@H]1CC/C(=C/[C@H]([C@H]2[C@H](CC1=C)OC(=O)C2=C)OC(=O)C(=C)C)/C InChI=1S/C19H24O6/c1-10(2)18(20)23-15-8-11(3)6-7-14(25-22)12(4)9-16-17(15)13(5)19(21)24-16/h8,14-17,22H,1,4-7,9H2,2-3H3/b11-8+/t14-,15+,16-,17-/m0/s1 348.16 BXGC0029662 Sophoraflavanone G C25H28O6 XRYVAQQLDYTHCL-CMJOXMDJSA-N CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1 (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 424.19 72936 50208611 CHEMBL243148 BXGC0029663 n.a C13H16N2O9S2 OIUMWDNCAIKVGD-NXIZNRFWSA-L C[C@@H]([C@@H]1C(=O)N2[C@@H]1CC(=C2C(=O)[O-])[S@](=O)C=CN=C(C)[O-])OS(=O)(=O)O InChI=1S/C13H16N2O9S2/c1-6(24-26(21,22)23)10-8-5-9(25(20)4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,21,22,23)/p-2/t6-,8+,10-,25+/m0/s1 406.01 BXGC0029664 Heptenoic acid C7H12O2 YURNCBVQZBJDAJ-UHFFFAOYSA-N CCCCC=CC(=O)O InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9) hept-2-enoic acid 128.08 29373 BXGC0029665 Lysopine C9H18N2O4 ZZYYVZYAZCMNPG-UHFFFAOYSA-N CC(C(=O)O)NC(C(=O)O)CCCCN InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) 6-amino-2-(1-carboxyethylamino)hexanoic acid 218.13 3325403 BXGC0029666 Brevipsidone B C24H24O6 DECGFFQPKRPMKY-UHFFFAOYSA-N COc1c(O)ccc2c1Oc1c(C(=O)O2)cc(c2c1C=CC(O2)(C)C)CC=C(C)C InChI=1S/C24H24O6/c1-13(2)6-7-14-12-16-20(15-10-11-24(3,4)30-19(14)15)29-22-18(28-23(16)26)9-8-17(25)21(22)27-5/h6,8-12,25H,7H2,1-5H3 11-hydroxy-12-methoxy-3,3-dimethyl-5-(3-methylbut-2-enyl)chromeno[6,5-c][1,5]benzodioxepin-7-one 408.16 25112477 BXGC0029667 icariside B5 C19H32O8 CZYPGTRKJFYXLT-SUHXYMONSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h7,11,13-17,20,22-25H,5-6,8-9H2,1-4H3/t11-,13-,14-,15+,16-,17-,19-/m1/s1 (4S)-4-hydroxy-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 388.21 14135399 CHEMBL3326713 BXGC0029668 Dehydroxylinalool oxide A C10H18O NETOHYFTCONTDT-JTQLQIEISA-N C=C[C@@]1(C)CCCC(O1)(C)C InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3/t10-/m0/s1 (2R)-2-ethenyl-2,6,6-trimethyloxane 154.14 6430803 BXGC0029669 (+)-thujopsene C15H24 WXQGPFZDVCRBME-BPLDGKMQSA-N CC1=CC[C@@]2([C@]3([C@@H]1C3)C(C)(C)CCC2)C InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1 (1aR,4aR,8aR)-2,4a,8,8-tetramethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene 204.19 11401461 BXGC0029670 Malonganenone A C26H38N4O2 YFUQCEYIDJYEII-HLMZKVHVSA-N CC(CC(=O)/C=C(\CCC/C(=C/CC/C(=C/Cn1cnc2c1c(=O)ncn2C)/C)/C)/C)C InChI=1S/C26H38N4O2/c1-19(2)15-23(31)16-22(5)12-8-10-20(3)9-7-11-21(4)13-14-30-18-27-25-24(30)26(32)28-17-29(25)6/h9,13,16-19H,7-8,10-12,14-15H2,1-6H3/b20-9+,21-13+,22-16- 3-methyl-7-[(2E,6E,11Z)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,11-trienyl]purin-6-one 438.3 11647836 BXGC0029671 BAILEYIN C15H20O4 PRFWDFBVAWMKOR-YWEYNIOJSA-N C/C/1=C/C(O)CC2(C)OC2CC2C(C1)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4- 264.14 5950530 BXGC0029672 cytochalasin Z4 C29H37NO6 MCTQEULMNSKBJK-YKQYRMHISA-N C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1O)C InChI=1S/C29H37NO6/c1-17-8-6-11-21(31)14-15-25(33)36-29-22(12-7-9-17)27(34)19(3)18(2)26(29)23(30-28(29)35)16-20-10-4-5-13-24(20)32/h4-5,7,10,12-15,17-18,21-23,26-27,31-32,34H,3,6,8-9,11,16H2,1-2H3,(H,30,35)/b12-7+,15-14+/t17-,18-,21-,22+,23+,26+,27-,29-/m 495.26 21574191 CHEMBL467209 BXGC0029673 Paniculatonoid A C54H66O31 BFKKIBSOJQPWJV-DAXHLPGNSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)/C=C/c3ccc(cc3)O)O[C@H]([C@@H]([C@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H InChI=1S/C54H66O31/c1-18-32(61)35(64)40(69)50(75-18)77-24-13-25(59)31-26(14-24)78-46(21-6-10-23(58)11-7-21)49(34(31)63)85-54-44(73)39(68)48(29(81-54)17-74-30(60)12-5-20-3-8-22(57)9-4-20)84-53-43(72)38(67)47(28(16-56)80-53)83-51-42(71)37(66)45(19(2)76-51)8 [(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4 1210.36 11968822 BXGC0029674 Annoreticuin C35H64O7 KMWNDWVUJGIBII-CQRJXZMLSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCC(CCCCC(CC1=CC(OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27?,29?,30?,31-,32-,33-,34-/m0/s1 2-methyl-4-[(13S)-2,7,13-trihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 596.47 44584476 CHEMBL508217 BXGC0029675 14-Formyldihydrorutaecarpine C19H15N3O2 JUVKOVVIBPSXTO-GOSISDBHSA-N O=CN1c2ccccc2C(=O)N2[C@H]1c1[nH]c3c(c1CC2)cccc3 InChI=1S/C19H15N3O2/c23-11-22-16-8-4-2-6-14(16)19(24)21-10-9-13-12-5-1-3-7-15(12)20-17(13)18(21)22/h1-8,11,18,20H,9-10H2/t18-/m1/s1 317.12 5317369 BXGC0029676 n.a C34H26O22 XUZYVFYOPRXTRB-YWZBFRKASA-N O=C[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-7-20(54-31(49)9-1-13(36)23(43)14(37)2-9)30(56-32(50)10-3-15(38)24(44)16(39)4-10)29-19(42)8-53-33(51)11-5-17(40)25(45)27(47)21(11)22-12(34(52)55-29)6-18(41)26(46)28(22)48/h1-7,19-20,29-30,36-48H,8H2/t19-,20-,29+,30+/m0/s1 786.09 BXGC0029677 n.a C29H36O15 QLZWUGOYBODRLF-AWTXBCCRSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H36O15/c1-13-22(36)24(38)25(39)28(41-13)44-27-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26-,27-,28+,29+/m0/s1 624.21 BXGC0029678 2-Hydroxy-3',4',5'-trimethoxybiphenyl C15H16O4 FKOIGOIMEKSAON-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1ccccc1O InChI=1S/C15H16O4/c1-17-13-8-10(9-14(18-2)15(13)19-3)11-6-4-5-7-12(11)16/h4-9,16H,1-3H3 260.1 44605717 CHEMBL1076279 BXGC0029679 dehydroglyasperin C C21H22O5 UACNRZUVCUEUPY-UHFFFAOYSA-N COc1c2C=C(COc2cc(c1CC=C(C)C)O)c1ccc(cc1O)O InChI=1S/C21H22O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7-10,22-24H,6,11H2,1-3H3 4-[7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol 354.15 480775 BXGC0029680 cherimolacyclopeptide D C29H48N8O9 CWZRZUFYUGJERT-WRCKMSFESA-N CC(C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C1O)CC(=N)O)O)C)O)C(C)C)O)[C@H](O)C)C InChI=1S/C29H48N8O9/c1-13(2)10-17-26(43)34-18(11-20(30)39)25(42)32-15(5)24(41)35-22(14(3)4)28(45)36-23(16(6)38)29(46)37-9-7-8-19(37)27(44)31-12-21(40)33-17/h13-19,22-23,38H,7-12H2,1-6H3,(H2,30,39)(H,31,44)(H,32,42)(H,33,40)(H,34,43)(H,35,41)(H,36,45)/t15- 2-[(3S,6S,9S,12S,15S,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide 652.35 11599937 BXGC0029681 morroniside C17H26O11 YTZSBJLNMIQROD-KKXWVXHZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)OC(C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7-,9-,10?,11-,12-,13+,14-,16+,17+/m1/s1 methyl (1R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 406.15 102004523 BXGC0029682 Sepaconitine C30H42N2O8 PNLAQTMECJMZSF-JIYNQQBUSA-N CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@]4([C@]1(O)[C@H]2OC)O)OC)OC)OC(=O)c1ccccc1N InChI=1S/C30H42N2O8/c1-5-32-15-26(40-25(33)16-8-6-7-9-19(16)31)11-10-22(38-3)29-21(26)12-18(23(29)32)27(34)14-20(37-2)17-13-28(29,35)30(27,36)24(17)39-4/h6-9,17-18,20-24,34-36H,5,10-15,31H2,1-4H3/t17-,18+,20+,21-,22+,23-,24+,26-,27+,28-,29+,30+/m1/s1 558.29 101826495 BXGC0029683 quercetagetin 3,4'-dimethyl ether C17H14O8 LIIZTGPIKLYGNT-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)O InChI=1S/C17H14O8/c1-23-10-4-3-7(5-8(10)18)16-17(24-2)15(22)12-11(25-16)6-9(19)13(20)14(12)21/h3-6,18-21H,1-2H3 5,6,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one 346.07 5320823 BXGC0029684 Cochinchinone A C28H32O5 ZHJQVNDLFGICFY-VCHYOVAHSA-N C/C(=C\Cc1c(O)c(CC=C(C)C)c(c2c1oc1ccc(cc1c2=O)O)O)/CCC=C(C)C InChI=1S/C28H32O5/c1-16(2)7-6-8-18(5)10-13-21-25(30)20(12-9-17(3)4)26(31)24-27(32)22-15-19(29)11-14-23(22)33-28(21)24/h7,9-11,14-15,29-31H,6,8,12-13H2,1-5H3/b18-10+ 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one 448.22 11633740 50346335 CHEMBL1782241 BXGC0029685 Ardisianoside E C47H78O18 QMDCUVOUEVYVPH-CDLHYRBUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(CO)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O18/c1-41(2)25-7-11-44(5)26(8-12-47-27-15-42(3,20-50)13-14-46(27,21-60-47)28(51)16-45(44,47)6)43(25,4)10-9-29(41)64-40-37(65-39-36(58)34(56)31(53)23(18-49)62-39)32(54)24(19-59-40)63-38-35(57)33(55)30(52)22(17-48)61-38/h22-40,48-58H,7-21H2,1 930.52 16109781 CHEMBL436518 BXGC0029686 n.a C8H16O3 TWORTZAXDSRCIT-ZKCHVHJHSA-N OCC[C@]1(O)CC[C@@H](CC1)O InChI=1S/C8H16O3/c9-6-5-8(11)3-1-7(10)2-4-8/h7,9-11H,1-6H2/t7-,8- 160.11 BXGC0029687 Norstephalagine C18H17NO3 TYZKUSBTFHNPMV-UHFFFAOYSA-N COc1c2OCOc2c2c3c1CCNC3Cc1c2cccc1 InChI=1S/C18H17NO3/c1-20-16-12-6-7-19-13-8-10-4-2-3-5-11(10)15(14(12)13)17-18(16)22-9-21-17/h2-5,13,19H,6-9H2,1H3 295.12 10085866 BXGC0029688 3'-Methoxypongapin C20H14O7 VKSKFMRCZHZMHZ-UHFFFAOYSA-N COc1cc(cc2c1OCO2)c1oc2c(c(=O)c1OC)ccc1c2cco1 InChI=1S/C20H14O7/c1-22-14-7-10(8-15-19(14)26-9-25-15)17-20(23-2)16(21)12-3-4-13-11(5-6-24-13)18(12)27-17/h3-8H,9H2,1-2H3 3-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one 366.07 15838767 BXGC0029689 EINECS 226-974-9 C10H20O4 QEFNQQRVZDFDIJ-KATARQTJSA-N OC[C@@]([C@@H]1CC[C@]([C@H](C1)O)(C)O)(O)C InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1 (1S,2S,4R)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 204.14 11106463 BXGC0029690 leiocarpaquinone C17H12O6 VPHNLICITYBTRH-UHFFFAOYSA-N COC(=O)c1c(O)ccc2c1C(=O)c1c(C2=O)c(O)c(cc1)C InChI=1S/C17H12O6/c1-7-3-4-9-12(14(7)19)16(21)8-5-6-10(18)13(17(22)23-2)11(8)15(9)20/h3-6,18-19H,1-2H3 methyl 2,5-dihydroxy-6-methyl-9,10-dioxoanthracene-1-carboxylate 312.06 195147 BXGC0029691 n.a C30H30O7 STCQKVIMCUPRKK-AHKZPQOWSA-N OC[C@@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(cc1c2cc2C=CC(=O)C(c2cc1=O)(C)C)C(C)C InChI=1S/C30H30O7/c1-15(2)18-12-19-20(10-16-7-9-26(34)30(3,4)21(16)13-23(19)33)29-28(18)37-27(25(14-31)36-29)17-6-8-22(32)24(11-17)35-5/h6-13,15,25,27,31-32H,14H2,1-5H3/t25-,27+/m0/s1 502.2 BXGC0029692 .beta.-Cuprenene C15H24 QPXHUMFBJLASJO-WUJWULDRSA-N C=C1CCC(C=C1)[C@]1(C)CCCC1(C)C InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8,13H,1,5,7,9-11H2,2-4H3/t13?,15-/m0/s1 3-methylidene-6-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexene 204.19 91748715 BXGC0029693 n.a C45H72O16 KXHCYYSIAXMSPA-RRNPXHQQSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O)C4)[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,2 868.48 BXGC0029694 Sollasin B C20H32N2O2 AETOKBXKVBFSTR-VBRACAIISA-N C/C(=C\C(=N[C@@H]1CCCN=C1O)O)/CC[C@@]1(C)[C@H](C)CCC=C1C InChI=1S/C20H32N2O2/c1-14(10-11-20(4)15(2)7-5-8-16(20)3)13-18(23)22-17-9-6-12-21-19(17)24/h7,13,16-17H,5-6,8-12H2,1-4H3,(H,21,24)(H,22,23)/b14-13+/t16-,17-,20-/m1/s1 (E)-3-methyl-N-[(3R)-2-oxopiperidin-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide 332.25 44575909 CHEMBL483421 BXGC0029695 Tocladesine C10H11ClN5O6P CLLFEJLEDNXZNR-UUOKFMHZSA-N O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1c(Cl)nc2c1ncnc2N InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 (4aR,6R,7R,7aS)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 363.01 100299 CHEMBL2107085 BXGC0029696 n.a C30H38O14 QQHJORZMYQUNAT-CXSCPFMZSA-N OC/C=C/c1cc2O[C@H]([C@H](Oc2c(c1)C)C)c1ccc(cc1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H38O14/c1-14-8-16(4-3-7-31)9-20-25(14)41-15(2)26(43-20)18-6-5-17(10-19(18)33)42-28-24(36)23(35)22(34)21(44-28)11-39-29-27(37)30(38,12-32)13-40-29/h3-6,8-10,15,21-24,26-29,31-38H,7,11-13H2,1-2H3/b4-3+/t15-,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1 622.23 BXGC0029697 Methyl tricosanoate C24H48O2 VORKGRIRMPBCCZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(=O)OC InChI=1S/C24H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-2/h3-23H2,1-2H3 methyl tricosanoate 368.37 75519 BXGC0029698 sansevistatin 2 C44H70O16 HSOMTBUZSIVDQK-IPKCVOQPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t1 854.47 11158752 CHEMBL448194 BXGC0029699 ubiquinone 9 C54H82O4 UUGXJSBPSRROMU-WJNLUYJISA-N COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)C InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione 794.62 5280473 CHEMBL2252965 BXGC0029700 ValeriotriateB C27H42O12 LUDMVJVLHCEECS-XPVIXRIASA-N CC(=O)OC[C@]1(O)[C@@H](O)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O InChI=1S/C27H42O12/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(29)27(23,34)13-37-17(7)28/h12,14-16,19,22-23,25,29,33-34H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27-/m0/s1 [(1S,4aR,6S,7S,7aS)-7-(acetyloxymethyl)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate 558.27 101721054 BXGC0029701 dehydroglyasperin D C22H24O5 QHJJASRUTXHRAL-UHFFFAOYSA-N COc1c2C=C(COc2cc(c1CC=C(C)C)OC)c1ccc(cc1O)O InChI=1S/C22H24O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8-11,23-24H,7,12H2,1-4H3 4-[5,7-dimethoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol 368.16 10109594 BXGC0029702 n.a C34H55BrO8 YNDZQZOHHGRSLG-IUARYOLWSA-N Br[C@@H]1CC[C@@](OC1(C)C)(C)[C@H]1CC[C@]2([C@H](O1)CC[C@@H](O2)/C(=C\C[C@@H]([C@@]1(C)CC[C@@H](O1)C(OC(=O)C)(C)C)OC(=O)C)/C)C InChI=1S/C34H55BrO8/c1-21(11-13-27(38-22(2)36)33(9)19-16-26(42-33)31(6,7)40-23(3)37)24-12-14-28-32(8,41-24)20-17-29(39-28)34(10)18-15-25(35)30(4,5)43-34/h11,24-29H,12-20H2,1-10H3/b21-11-/t24-,25-,26-,27+,28-,29-,32+,33-,34+/m1/s1 670.31 BXGC0029703 O-Acetyloleanolic aldehyde C32H50O3 UPACPHKOSSOYIY-NEIIXNPVSA-N O=C[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C InChI=1S/C32H50O3/c1-21(34)35-26-12-13-29(6)24(28(26,4)5)11-14-31(8)25(29)10-9-22-23-19-27(2,3)15-17-32(23,20-33)18-16-30(22,31)7/h9,20,23-26H,10-19H2,1-8H3/t23-,24-,25+,26-,29-,30+,31+,32+/m0/s1 [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate 482.38 14829106 CHEMBL487609 BXGC0029704 Canusesnol J C15H22O3 FAZOKTVSMLHHMC-TYNCELHUSA-N OCC(=C)[C@H]1CC[C@@]2(C1)[C@H](C)CC(=O)C=C2CO InChI=1S/C15H22O3/c1-10(8-16)12-3-4-15(7-12)11(2)5-14(18)6-13(15)9-17/h6,11-12,16-17H,1,3-5,7-9H2,2H3/t11-,12+,15-/m1/s1 (3S,5R,6R)-10-(hydroxymethyl)-3-(3-hydroxyprop-1-en-2-yl)-6-methylspiro[4.5]dec-9-en-8-one 250.16 11425225 BXGC0029705 3-[(R)-1-(2,4,5-Trimethoxyphenyl)-2-propenyl]phenol C18H20O4 JLUJZVADYBGFMC-CQSZACIVSA-N C=C[C@@H](c1cc(OC)c(cc1OC)OC)c1cccc(c1)O InChI=1S/C18H20O4/c1-5-14(12-7-6-8-13(19)9-12)15-10-17(21-3)18(22-4)11-16(15)20-2/h5-11,14,19H,1H2,2-4H3/t14-/m1/s1 3-[(1R)-1-(2,4,5-trimethoxyphenyl)prop-2-enyl]phenol 300.14 72734733 CHEMBL2397758 BXGC0029706 n.a C24H44O4 HLICNYYAPSKSMY-DRNNZNGVSA-N CCCCCCCCCCCCCCCCC/C=C(/[C@H](C(=O)C)O)\C(=O)OC InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3/b22-20-/t23-/m0/s1 396.32 BXGC0029707 Byakangelicin C17H18O7 PKRPFNXROFUNDE-LLVKDONJSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H](C(O)(C)C)O InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one 334.11 10211 50361390 CHEMBL508648 BXGC0029708 bianfugedine C18H11NO4 BZLSBGPHEXHPAQ-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c3c2nccc3cc2c1OCO2 InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)15-14-9(4-5-19-16(11)14)6-13-18(15)23-8-22-13/h2-7H,8H2,1H3 305.07 126022 BXGC0029709 Metetoin C12H14N2O2 NEGMMKYAVYNLCG-UHFFFAOYSA-N CCC1(C(=NC(=O)N1C)O)c1ccccc1 InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)13-11(16)14(12)2/h4-8H,3H2,1-2H3,(H,13,15,16) 5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione 218.11 21908 CHEMBL94127 BXGC0029710 leiocarpin C21H18O5 PAAJONLTKBLVPE-JLTOFOAXSA-N CC1(C)C=Cc2c(O1)ccc1c2OC[C@H]2[C@@H]1Oc1c2cc2c(c1)OCO2 InChI=1S/C21H18O5/c1-21(2)6-5-11-15(26-21)4-3-12-19(11)22-9-14-13-7-17-18(24-10-23-17)8-16(13)25-20(12)14/h3-8,14,20H,9-10H2,1-2H3/t14-,20-/m1/s1 350.12 21763357 BXGC0029711 n.a C13H20O2 UPRXEFYRIACHQZ-PORFMDCZSA-N C/C=C/C(=O)C1=C(C)C[C@@H](CC1(C)C)O InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+/t10-/m0/s1 (E)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one 208.15 92254819 BXGC0029712 Dihydroisotanshinone I C18H14O3 KXNYCALHDXGJSF-SNVBAGLBSA-N C[C@@H]1COC2=C1C(=O)c1c(C2=O)c2cccc(c2cc1)C InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)18-14(16(13)19)10(2)8-21-18/h3-7,10H,8H2,1-2H3/t10-/m1/s1 (8S)-4,8-dimethyl-8,9-dihydronaphtho[2,1-f][1]benzofuran-7,11-dione 278.09 11778300 BXGC0029713 5-Methylheptanoic acid C8H16O2 OJTHHBCWUMTZEY-UHFFFAOYSA-N CCC(CCCC(=O)O)C InChI=1S/C8H16O2/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10) 5-methylheptanoic acid 144.12 112481 BXGC0029714 Z-4,9-Diene-2,3,7-trithiadeca-7-oxide C7H12OS3 AHJWMSQZOWKKJQ-PLNGDYQASA-N CSS/C=C\CS(=O)CC=C InChI=1S/C7H12OS3/c1-3-6-11(8)7-4-5-10-9-2/h3-5H,1,6-7H2,2H3/b5-4- (Z)-1-(methyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene 208.01 5316672 BXGC0029715 n.a C20H32O4 PQJNKPQZAXZXLP-PMDVJSMPSA-N O[C@H]1C[C@@H]2[C@]([C@H](C1=C)C/C=C\1/COC[C@@H]1O)(C)CC[C@@H](C2(C)C)O InChI=1S/C20H32O4/c1-12-14(6-5-13-10-24-11-16(13)22)20(4)8-7-18(23)19(2,3)17(20)9-15(12)21/h5,14-18,21-23H,1,6-11H2,2-4H3/b13-5-/t14-,15-,16-,17-,18-,20+/m0/s1 336.23 BXGC0029716 Sodium Linolate C18H32O2.Na WYPBVHPKMJYUEO-NBTZWHCOSA-M CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+] InChI=1S/C18H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b7-6-,10-9-; sodium;(9Z,12Z)-octadeca-9,12-dienoate 279.23 23676150 CHEMBL571449 BXGC0029717 Angeloylartabsin C20H26O5 ASGYUBOOEJENCP-AURNDOKASA-N C/C=C(\C(=O)O[C@H]1C[C@](C)(O)C2=CCC(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C)/C InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6,8,12,14,16-17,23H,7,9H2,1-5H3/b10-6-/t12-,14-,16+,17+,20-/m0/s1 [(3S,3aR,4S,6S,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate 346.18 101078309 BXGC0029718 n.a C30H44O8 WWHDTNBUKVCZRA-SNNYAWMNSA-N O=C1C[C@H]2OO[C@@]34C[C@]2([C@H](C(O1)(C)C)CC[C@H]4[C@]1([C@@](CC3)(C)[C@@H]2[C@@H](C1)O[C@]1(C[C@H]2C)C[C@H](C(=O)O1)C)C)O InChI=1S/C30H44O8/c1-16-12-29(13-17(2)24(32)36-29)34-18-14-27(6)20-8-7-19-25(3,4)35-22(31)11-21-30(19,33)15-28(20,38-37-21)10-9-26(27,5)23(16)18/h16-21,23,33H,7-15H2,1-6H3/t16-,17-,18-,19+,20+,21-,23+,26-,27+,28-,29+,30-/m1/s1 532.3 21595102 BXGC0029719 Aristolone C15H22O UGVIZCBJCSXBCJ-RQIDDHSMSA-N O=C1C=C2CCC[C@H]([C@@]2(C2C1C2(C)C)C)C InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12?,13?,15+/m1/s1 (7R,7aR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one 218.17 6432651 BXGC0029720 8-Feruloylharpagide C25H32O13 XEAHABRMMIVTAK-KUTSOOHMSA-N OC[C@H]1O[C@@H](OC2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C/c2ccc(c(c2)OC)O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O13/c1-24(38-17(29)6-4-12-3-5-13(27)14(9-12)34-2)10-16(28)25(33)7-8-35-23(21(24)25)37-22-20(32)19(31)18(30)15(11-26)36-22/h3-9,15-16,18-23,26-28,30-33H,10-11H2,1-2H3/b6-4+/t15-,16-,18-,19+,20-,21-,22+,23?,24+,25-/m1/s1 [(4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 540.18 101416539 BXGC0029721 Sclerotiorin C21H23ClO5 SWJLTKXURNHVHE-UPWXJBBJSA-N CC[C@@H](/C=C(/C=C/C1=CC2=C(Cl)C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)\C)C InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1 [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate 390.12 6436015 CHEMBL1095515 BXGC0029722 2,2',4'-Trihydroxychalcone C15H12O4 MACMAADVRVVHBD-VMPITWQZSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1O InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ (E)-1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one 256.07 5811533 50027475 CHEMBL148472 BXGC0029723 n.a C35H54O14 CTUMEDNKKYORKA-LTJPRPGNSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1CC[C@@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@@]2([C@@]1(O)CC[C@H]2C1=CCOC1=O)C)CO)O)O InChI=1S/C35H54O14/c1-16-28(24(38)26(40)31(43)46-16)49-32-27(41)25(39)29(23(14-36)48-32)47-18-5-10-34(15-37)17(13-18)3-4-22-21(34)6-9-33(2)20(7-11-35(22,33)44)19-8-12-45-30(19)42/h8,16-18,20-29,31-32,36-41,43-44H,3-7,9-15H2,1-2H3/t16-,17+,18+,20+,21+,22-, 698.35 BXGC0029724 n.a C29H36O16 XDAXWJHQKZRSEY-UBIAAJTOSA-N OC[C@H]1O[C@@H](OC[C@@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/t12-,19-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 640.2 BXGC0029725 (2E,4Z)-Deca-2,4-dienyl isovalerate C15H26O2 BFONWEJKMSLMCY-QNRZBPGKSA-N CCCCC/C=C\C=C\COC(=O)CC(C)C InChI=1S/C15H26O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h8-11,14H,4-7,12-13H2,1-3H3/b9-8-,11-10+ [(2E,4Z)-deca-2,4-dienyl] 3-methylbutanoate 238.19 6436644 BXGC0029726 Cepharanone D C18H13NO5 VQQFBJIXIQOSBS-UHFFFAOYSA-N COc1c(OC)ccc2c1cc1N=C(c3c1c2c1OCOc1c3)O InChI=1S/C18H13NO5/c1-21-12-4-3-8-9(16(12)22-2)5-11-14-10(18(20)19-11)6-13-17(15(8)14)24-7-23-13/h3-6H,7H2,1-2H3,(H,19,20) 323.08 14887322 50306870 CHEMBL605632 BXGC0029727 n.a C22H22O12 NXMWCLZKPANHLL-LFXZADKFSA-N COC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-7-14-16(27)18(29)19(30)22(33-14)34-21-17(28)15-12(26)5-9(23)6-13(15)32-20(21)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 478.11 BXGC0029728 Flemichapparin C16H14O4 HHKHXCOFQIAPMB-BQYQJAHWSA-N COc1cc(C(=O)/C=C/c2ccccc2)c(cc1O)O InChI=1S/C16H14O4/c1-20-16-9-12(14(18)10-15(16)19)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+ (E)-1-(2,4-dihydroxy-5-methoxyphenyl)-3-phenylprop-2-en-1-one 270.09 5374076 BXGC0029729 parissaponin Pb C56H90O24 ZRZMOBLWGKKJEB-ABLYCYBBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O) InChI=1S/C56H90O24/c1-21-10-15-56(70-19-21)22(2)34-32(80-56)17-30-28-9-8-26-16-27(11-13-54(26,6)29(28)12-14-55(30,34)7)74-53-48(79-51-41(65)38(62)36(60)24(4)72-51)43(67)47(33(18-57)75-53)78-49-44(68)46(31(58)20-69-49)77-52-42(66)39(63)45(25(5)73-52)76-50- 1146.58 44575744 CHEMBL503722 BXGC0029730 Bezerramycin C C16H11N3O4 AFOCUKZGFVPLEE-UHFFFAOYSA-N N#Cc1c2nc3cc(CO)ccc3oc2cc(=O)c1N=C(O)C InChI=1S/C16H11N3O4/c1-8(21)18-15-10(6-17)16-14(5-12(15)22)23-13-3-2-9(7-20)4-11(13)19-16/h2-5,20H,7H2,1H3,(H,18,21) N-[1-cyano-8-(hydroxymethyl)-3-oxophenoxazin-2-yl]acetamide 309.07 46183340 BXGC0029731 1,1-Diethoxy-n-tetradecane C18H38O2 IEBFKMCVLFMDFP-UHFFFAOYSA-N CCCCCCCCCCCCCC(COC)OCC InChI=1S/C18H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(17-19-3)20-5-2/h18H,4-17H2,1-3H3 2-ethoxy-1-methoxypentadecane 286.29 5316676 BXGC0029732 xylose C5H10O5 SRBFZHDQGSBBOR-LECHCGJUSA-N O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol 150.05 6027 DB03389 XYS BXGC0029733 Sigmoidin B C20H20O6 SFQIGPZCFNTPOD-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)C1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 356.13 11725803 BXGC0029734 (3S,5R)-5-(3,3-dimethyloxiran-2-yl)-3-[(3S,10R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol C30H48O4 DABHSVCBZNIZDT-MHUFAPGVSA-N OC1O[C@H](C[C@H]1[C@@H]1CC[C@]2(C1(C)CCC1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C1OC1(C)C InChI=1S/C30H48O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-25,31-32H,9-16H2,1-7H3/t17-,18-,19?,21+,22?,23-,24?,25?,28+,29?,30+/m0/s1 (3S,5R)-5-(3,3-dimethyloxiran-2-yl)-3-[(3S,10R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol 472.36 5319341 BXGC0029735 n.a C21H20O12 BBFYUPYFXSSMNV-YGXKTJSJSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m0/s1 464.1 BXGC0029736 cyperotundone C15H22O GIGKXOAUYMWORB-SDBXAJCQSA-N O=C1C[C@@]23C(=C1C)C[C@H](C3(C)C)CCC2C InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9?,11-,15+/m1/s1 218.17 91752785 BXGC0029737 Gleditsioside H C74H120O37 BWRRQLLLUYJSQV-ZFJJZTJOSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H InChI=1S/C74H120O37/c1-27-40(79)46(85)52(91)60(102-27)100-25-36-45(84)48(87)59(110-64-54(93)49(88)56(28(2)103-64)107-63-55(94)57(34(78)24-98-63)108-61-50(89)41(80)31(75)21-96-61)67(105-36)111-68(95)74-18-16-69(3,4)20-30(74)29-10-11-38-71(7)14-13-39(70(5,6 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 1600.75 100945173 CHEMBL3357153 BXGC0029738 zaluzanin C C15H18O3 XFVLNEYIZGZDHP-PEDHHIEDSA-N O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h10-14,16H,1-6H2/t10-,11-,12-,13-,14-/m0/s1 (3aS,6aR,8S,9aR,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 246.13 72646 CHEMBL462318 BXGC0029739 n.a C21H22O11 KTDWFYOXQQWERW-ITSUVCJSSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-14-3-8(1-2-10(14)24)13-6-12(26)17-11(25)4-9(23)5-15(17)30-13/h1-5,13,16,18-25,27-29H,6-7H2/t13-,16+,18+,19-,20+,21+/m0/s1 450.12 BXGC0029740 17-Hydroxyazadiradione C28H34O6 QXKHBVSTPRHRQV-CWUDDJIGSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@@]([C@@]1(CC3)C)(O)c1ccoc1)(C)C=CC(=O)C2(C)C InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28+/m1/s1 [(5R,7R,8R,9R,10R,13R,17S)-17-(furan-3-yl)-17-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-5,6,7,9,11,12-hexahydrocyclopenta[a]phenanthren-7-yl] acetate 466.24 52951892 CHEMBL1774390 BXGC0029741 Esculentoside F C41H64O16 IZWDXDONQAMEHX-TVERUFFESA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC2C(O)CC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O16/c1-36(34(50)51)10-12-41(35(52)53)13-11-39(4)19(20(41)14-36)6-7-25-37(2)15-21(44)31(38(3,18-43)24(37)8-9-40(25,39)5)57-32-29(48)27(46)23(17-54-32)56-33-30(49)28(47)26(45)22(16-42)55-33/h6,20-33,42-49H,7-18H2,1-5H3,(H,50,51)(H,52,53)/t20? 10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid 812.42 11968458 BXGC0029742 Nimbolidin B C38H50O12 HXZMVLQJZGBXOD-CXXUXPJRSA-N C/C=C(/C(=O)OC1C2OC[C@]3(C2[C@]([C@H]([C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C)c1ccoc1)COC(=O)C)(C)C(CC3OC(=O)C)OC(=O)C)C)\C InChI=1S/C38H50O12/c1-11-19(2)35(43)50-34-32-33-36(8,18-46-32)29(48-23(6)41)15-30(49-24(7)42)37(33,9)28(17-45-21(4)39)38(34,10)31-20(3)26(25-12-13-44-16-25)14-27(31)47-22(5)40/h11-13,16,26-30,32-34H,14-15,17-18H2,1-10H3/b19-11+/t26-,27+,28-,29?,30?,32?,33 698.33 5320166 BXGC0029743 3,7,11,15-Tetramethylhexadecyl acetate C22H44O2 QSEOJZDSLREMLU-UHFFFAOYSA-N CC(CCCC(CCOC(=O)C)C)CCCC(CCCC(C)C)C InChI=1S/C22H44O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h18-21H,7-17H2,1-6H3 3,7,11,15-tetramethylhexadecyl acetate 340.33 545558 BXGC0029744 Iridin C24H26O13 LNQCUTNLHUQZLR-OZJWLQQPSA-N OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(O)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 522.14 5281777 CHEMBL487014 BXGC0029745 levodione C9H14O2 HVHHZSFNAYSPSA-ZCFIWIBFSA-N O=C1C[C@@H](C)C(=O)C(C1)(C)C InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m1/s1 (6R)-2,2,6-trimethylcyclohexane-1,4-dione 154.1 10176229 BXGC0029746 Gomisin F C28H34O9 LCQKYZXWCLBYHK-WIKKSFEZSA-N COc1c2OCOc2cc2c1c1c(cc(c(c1OC)OC)OC)C[C@@H]([C@]([C@H]2OC(=O)C=C(C)C)(C)O)C InChI=1S/C28H34O9/c1-14(2)9-20(29)37-27-17-12-19-24(36-13-35-19)26(34-8)22(17)21-16(10-15(3)28(27,4)30)11-18(31-5)23(32-6)25(21)33-7/h9,11-12,15,27,30H,10,13H2,1-8H3/t15-,27-,28-/m0/s1 514.22 6325287 CHEMBL1081698 BXGC0029747 6-(2,3-Dihydroxy-3-Methylbutyl)-5,7-Dimethoxychromen-2-One C16H20O6 GLWPLQBQHWYKRK-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(c1CC(C(O)(C)C)O)OC InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one 308.13 5321961 CHEMBL1504832 BXGC0029748 n.a C16H24O5 VZVFUXBMPZFNOZ-MKRTWGBSSA-N COC(=O)C(=C)[C@H]1CC[C@@]2([C@@H]([C@H]1O)C(=C)[C@H](C[C@H]2O)O)C InChI=1S/C16H24O5/c1-8(15(20)21-4)10-5-6-16(3)12(18)7-11(17)9(2)13(16)14(10)19/h10-14,17-19H,1-2,5-7H2,3-4H3/t10-,11+,12-,13-,14+,16+/m1/s1 296.16 BXGC0029749 n.a C41H62O19 FVGAIDYBUPPONG-FTXQMAQFSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C41H62O19/c1-17-34(59-38-33(52)30(49)35(25(14-43)58-38)60-37-31(50)28(47)27(46)24(13-42)57-37)29(48)32(51)36(55-17)56-20-5-9-40(16-44)19(12-20)3-4-23-22(40)6-8-39(2)21(7-10-41(23,39)53)18-11-26(45)54-15-18/h11,16-17,19-25,27-38,42-43,46-53H,3-10, 858.39 BXGC0029750 5,7,8,3',4'-Pentahydroxy-3,6-dimethoxyflavone C17H14O9 UDKMHQFJYPBQRT-UHFFFAOYSA-N COc1c(O)c(O)c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC InChI=1S/C17H14O9/c1-24-16-10(20)9-11(21)17(25-2)14(26-15(9)12(22)13(16)23)6-3-4-7(18)8(19)5-6/h3-5,18-20,22-23H,1-2H3 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3,6-dimethoxychromen-4-one 362.06 21676156 BXGC0029751 n.a C34H36O7 KFCDYFIEEUOHGO-BIBCMZCLSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C InChI=1S/C34H36O7/c1-22-12-11-17-26-32(2,19-18-23-20-27(35)39-21-23)34(4,38)29(41-31(37)25-15-9-6-10-16-25)28(33(22,26)3)40-30(36)24-13-7-5-8-14-24/h5-10,12-16,18-20,26,28-29,38H,11,17,21H2,1-4H3/b19-18+/t26-,28+,29+,32-,33+,34+/m1/s1 556.25 122177454 CHEMBL3577079 BXGC0029752 n.a C15H26O2 LGKGTMWCBFNQHP-YYFQZIEXSA-N CC(=C)[C@H]1CC[C@]2([C@H](C1)[C@](C)(O)CC[C@@H]2O)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15+/m0/s1 238.19 BXGC0029753 n.a C26H30O7 VSLDMVSILHVDSR-OASIGRBWSA-N O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccco1)C)C)C InChI=1S/C26H30O7/c1-22(2)16-13-17(27)25(5)15(23(16,3)10-9-18(28)32-22)8-11-24(4)19(14-7-6-12-30-14)31-21(29)20-26(24,25)33-20/h6-7,9-10,12,15-16,19-20H,8,11,13H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 454.2 BXGC0029754 (S)-2,3-Dihydro-5,7-dihydroxy-2-phenyl-6,8-diprenyl-4H-1-benzopyran-4-one C25H28O4 UXCSTUMJYCXTOV-NRFANRHFSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccccc1)C InChI=1S/C25H28O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,21,27-28H,12-14H2,1-4H3/t21-/m0/s1 (2S)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 392.2 25775471 BXGC0029755 n.a C26H34O8 KNEYBBCOMDUTJV-UHFFFAOYSA-N CCCC(=O)c1c(O)c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(c(c1O)CCC(C)C)O InChI=1S/C26H34O8/c1-7-8-18(28)20-23(31)15(10-9-12(2)3)22(30)16(24(20)32)11-17-25(33)19(14(5)27)21(29)13(4)26(17)34-6/h12,29-33H,7-11H2,1-6H3 474.23 BXGC0029756 (3S,3'S,5R,5'R,6R,8'R)-5,5',6,8'-Tetrahydro-6,7-didehydro-5',8'-epoxy-beta,beta-carotene-3,3',5-triol C40H56O4 ZVKXPPXCNUMUOR-VXUVUQTASA-N C/C(=C\C=C\C=C(\C=C\C=C(\[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,34+ (1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol 600.42 14034169 BXGC0029757 Pteryxin C21H22O7 LYUZYPKZQDYMEE-KNXUDURGSA-N C/C=C(/C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C)(C)C)\C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19+/m1/s1 [(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate 386.14 1032882 BXGC0029758 n.a C21H22O4 DRIPWQOGMJYOPU-OAHLLOKOSA-N COc1ccc(c(c1)O)[C@H]1COc2c(C1)cc1c(c2)OC(C=C1)(C)C InChI=1S/C21H22O4/c1-21(2)7-6-13-8-14-9-15(12-24-19(14)11-20(13)25-21)17-5-4-16(23-3)10-18(17)22/h4-8,10-11,15,22H,9,12H2,1-3H3/t15-/m1/s1 338.15 BXGC0029759 ponicidin C20H26O6 WHRDRHNMTIXZNY-ISUYKJBHSA-N C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@H]2O[C@@H]1[C@@]23[C@@H](O)CCC([C@H]2[C@@H]([C@@]4(O)O1)O)(C)C InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15-,16-,18-,19-,20+/m0/s1 362.17 92484182 BXGC0029760 (?)-Munitagine C19H21NO4 PLGXEPHZCXBYLP-KBPBESRZSA-N COc1cc2C[C@@H]3N([C@H](c2cc1O)Cc1c3c(O)c(cc1)OC)C InChI=1S/C19H21NO4/c1-20-13-6-10-4-5-16(23-2)19(22)18(10)14(20)7-11-8-17(24-3)15(21)9-12(11)13/h4-5,8-9,13-14,21-22H,6-7H2,1-3H3/t13-,14-/m0/s1 327.15 92856799 BXGC0029761 Vaticanol B C56H42O12 VOANMQWFRWOKSM-ATGKYDEGSA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(O)cc3c2[C@@H](c2cc(O)cc(c2)O)[C@@H](O3)c2ccc(cc2)O)c2c3[C@H]1[C@H](c1ccc(cc1)O)c1c(O)cc(cc1[C@@H]1c3c(cc2O)O[C@H]1c1ccc(cc1)O)O InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-2 906.27 10010985 CHEMBL2368899 BXGC0029762 2''-Acetylastragalin C23H22O12 MWEQHAGXLGTSKL-OPCQMSRDSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C23H22O12/c1-9(25)32-22-19(31)17(29)15(8-24)34-23(22)35-21-18(30)16-13(28)6-12(27)7-14(16)33-20(21)10-2-4-11(26)5-3-10/h2-7,15,17,19,22-24,26-29,31H,8H2,1H3/t15-,17-,19+,22-,23+/m1/s1 [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate 490.11 52952531 CHEMBL1774167 BXGC0029763 1,6-dihydroxy-2-methoxyanthraquinone C15H10O5 HULRBUQQNBFVIW-UHFFFAOYSA-N COc1ccc2c(c1O)C(=O)c1c(C2=O)cc(cc1)O InChI=1S/C15H10O5/c1-20-11-5-4-9-12(15(11)19)14(18)8-3-2-7(16)6-10(8)13(9)17/h2-6,16,19H,1H3 1,6-dihydroxy-2-methoxyanthracene-9,10-dione 270.05 132521 BXGC0029764 (+)-Lomatin C14H14O4 UJSHBYQGQRPVNO-LLVKDONJSA-N O=c1ccc2c(o1)c1C[C@@H](O)C(Oc1cc2)(C)C InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3/t11-/m1/s1 (9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one 246.09 759302 50361398 CHEMBL503137 BXGC0029765 2-phenylpropanol-1 C9H12O RNDNSYIPLPAXAZ-UHFFFAOYSA-N OCC(c1ccccc1)C InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 2-phenylpropan-1-ol 136.09 14295 CHEMBL2323841 BXGC0029766 Ophiopogonanone C C19H16O7 AQUXTCZWTTUERG-UHFFFAOYSA-N O=Cc1c2OCC(C(=O)c2c(c(c1O)C)O)Cc1ccc2c(c1)OCO2 InChI=1S/C19H16O7/c1-9-16(21)12(6-20)19-15(17(9)22)18(23)11(7-24-19)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-6,11,21-22H,4,7-8H2,1H3 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde 356.09 10871974 BXGC0029767 n.a C36H52N4O10 ZHIFTHYTXVBJCZ-FJRGKVFBSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C36H52N4O10/c1-20(41)49-27-18-36(47)25-8-7-22-17-23(50-30(44)11-9-28(42)40-26(32(45)46)5-4-16-39-33(37)38)12-14-34(22,2)24(25)13-15-35(36,3)31(27)21-6-10-29(43)48-19-21/h6,10,19,22-27,31,47H,4-5,7-9,11-18H2,1-3H3,(H,40,42)(H,45,46)(H4,37,38,39)/t 700.37 BXGC0029768 2-Methyl-4-pentenoic acid C6H10O2 HVRZYSHVZOELOH-UHFFFAOYSA-N CC(C(=O)O)CC=C InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8) 2-methylpent-4-enoic acid 114.07 549519 BXGC0029769 (3S)-3-Dichloromethyl-N-methyl-N-[(1S,3S)-1-(2-thiazolyl)-3-(trichloromethyl)butyl]butanamide C14H19Cl5N2OS PVPMFKJSAWTERQ-GUBZILKMSA-N C[C@H](C(Cl)Cl)CC(=O)N([C@H](c1nccs1)C[C@@H](C(Cl)(Cl)Cl)C)C InChI=1S/C14H19Cl5N2OS/c1-8(12(15)16)6-11(22)21(3)10(13-20-4-5-23-13)7-9(2)14(17,18)19/h4-5,8-10,12H,6-7H2,1-3H3/t8-,9-,10-/m0/s1 (3S)-4,4-dichloro-N,3-dimethyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide 437.97 101657551 BXGC0029770 n.a C15H21BrO5 WEYUOQDCRJYVTR-KQIFQQIXSA-N BrC=C=C[C@@H]1/C=C/[C@H](O)C[C@@H]([C@H]2O[C@H]([C@@H](O1)C)[C@H](O)C2)O InChI=1S/C15H21BrO5/c1-9-15-13(19)8-14(21-15)12(18)7-10(17)4-5-11(20-9)3-2-6-16/h3-6,9-15,17-19H,7-8H2,1H3/b5-4+/t2-,9+,10+,11-,12+,13-,14+,15-/m1/s1 360.06 BXGC0029771 n.a C13H21NO4 YZFJTFVPCWEPND-BDYNUDSHSA-N C/C=C(/C(=O)O[C@@H]1C[C@@H]2[C@H]([C@H]([C@H](C1)N2C)O)O)\C InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8-,9-,10+,11-,12+ 255.15 BXGC0029772 n.a C25H24O13 ZHXRWFOBROFZAC-NLLRQEPRSA-N OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/t13-,18+,21+,22-,23-,24-,25+/m0/s1 532.12 BXGC0029773 (5alpha,8beta,10beta,13R,14R,15R)-12beta,16-Diacetoxy-13-methyl-17-nor-14,15-cyclocassane C24H38O4 DUQGTHMKPLWCMC-XWINOTSYSA-N CC(=O)O[C@@H]1C[C@H]2[C@H]([C@H]3[C@]1(C)[C@@H]3COC(=O)C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C24H38O4/c1-14(25)27-13-18-21-16-8-9-19-22(3,4)10-7-11-23(19,5)17(16)12-20(24(18,21)6)28-15(2)26/h16-21H,7-13H2,1-6H3/t16-,17+,18-,19+,20-,21-,23-,24-/m1/s1 [(1R,1aR,1bR,3aS,7aR,7bS,9R,9aR)-9-acetyloxy-4,4,7a,9a-tetramethyl-1,1a,1b,2,3,3a,5,6,7,7b,8,9-dodecahydrocyclopropa[a]phenanthren-1-yl]methyl acetate 390.28 49780446 BXGC0029774 n.a C59H94O29 YIFBBIYAJJCXDP-DRUPKKIWSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)C)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)CO)(C)CC[C@@H]2[C@]4(C)C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O[C@@H]2O[C@H](CO)[C InChI=1S/C59H94O29/c1-22-32(64)38(70)45(86-48-43(75)39(71)44(23(2)81-48)85-47-40(72)35(67)29(20-79-47)84-49-41(73)36(68)33(65)27(18-60)82-49)51(80-22)88-53(78)58-13-12-54(3,4)16-25(58)24-8-9-30-55(5)17-26(63)46(87-50-42(74)37(69)34(66)28(19-61)83-50)57(7, 1266.59 BXGC0029775 n.a C30H44O3 VBYGVAYPZKNUEG-QRPVHPBESA-N CC1=CC[C@@H](OC1=O)[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C30H44O3/c1-18-7-8-21(33-25(18)32)19(2)20-11-13-28(6)23-10-9-22-26(3,4)24(31)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-23H,8-17H2,1-6H3/t19-,20+,21+,22+,23-,27+,28-,29+,30-/m0/s1 452.33 BXGC0029776 Ethyl p-methoxy-cis-cinnamate C12H14O3 ULQOIGCAIFTTRT-ARJAWSKDSA-N COC(=O)C/C=C\c1ccc(cc1)OC InChI=1S/C12H14O3/c1-14-11-8-6-10(7-9-11)4-3-5-12(13)15-2/h3-4,6-9H,5H2,1-2H3/b4-3- methyl (Z)-4-(4-methoxyphenyl)but-3-enoate 206.09 5317257 BXGC0029777 arnebinone C18H22O4 OXNJGMNJOVOFOW-UHFFFAOYSA-N COC1=C(OC)C(=O)C2=C(C1=O)C(CCC2(C)C=C)C(=C)C InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3 8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione 302.15 135906 BXGC0029778 Aconitine C34H47NO11 XFSBVAOIAHNAPC-CLHVJBGZSA-N COC[C@@]12CN(CC)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,3 645.31 92044462 BXGC0029779 Ginkgolide J C20H24O10 LMEHVEUFNRJAAV-YYVUTVALSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)[C@H]([C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8+,9+,10+,11-,15?,17-,18?,19-,20-/m1/s1 424.14 71312370 BXGC0029780 (3R,4S)-3,4-dihydroxypiperidin-2-one C5H9NO3 HVIVBJVEAQHMTG-IUYQGCFVSA-N O[C@@H]1[C@@H](O)CCN=C1O InChI=1S/C5H9NO3/c7-3-1-2-6-5(9)4(3)8/h3-4,7-8H,1-2H2,(H,6,9)/t3-,4+/m0/s1 (3R,4S)-3,4-dihydroxypiperidin-2-one 131.06 71720812 CHEMBL2347642 BXGC0029781 n.a C57H94O26 NTYAVUNEPXGZQJ-JPOZCNCBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(7 1194.6 BXGC0029782 Cetone alpha C14H22O JRJBVWJSTHECJK-LUAWRHEFSA-N CC1=CCCC(C1/C=C(\C(=O)C)/C)(C)C InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9- (Z)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one 206.17 5356787 BXGC0029783 Benzoylenurea C8H6N2O2 SDQJTWBNWQABLE-UHFFFAOYSA-N Oc1nc2ccccc2c(n1)O InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) 1H-quinazoline-2,4-dione 162.04 64048 50106196 CHEMBL421646 BXGC0029784 Fumaric Acid C4H4O4 VZCYOOQTPOCHFL-OWOJBTEDSA-N OC(=O)/C=C/C(=O)O InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ (E)-but-2-enedioic acid 116.01 444972 DB01677 FUM 26122 CHEMBL503160 BXGC0029785 Ludartin C15H18O3 QXJYIGSXUBOSID-JZEMPJKHSA-N CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(O3)C InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9,11-13H,2,4-6H2,1,3H3/t9-,11+,12-,13-,15+/m0/s1 246.13 14355826 50318394 CHEMBL1097764 BXGC0029786 n.a C63H100O33 XCAQUOMNSTZRRN-AOJJTYRZSA-N OC[C@@]1(C)[C@H](O[C@H]2O[C@@H](O[C@@H]3O[C@H](O)[C@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H](O)C[C@]2([C@H]1CC[C@]1([C@H]2CC=C2[C@@]1(C)C[C@H](O)[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1 InChI=1S/C63H100O33/c1-23-42(89-49-41(79)43(29(69)19-84-49)90-55-46(80)62(83,21-65)22-86-55)40(78)45(88-24(2)66)54(87-23)91-44-33(71)28(68)18-85-53(44)96-56(82)63-14-13-57(3,4)15-26(63)25-9-10-31-58(5)16-27(67)47(59(6,20-64)30(58)11-12-60(31,7)61(25,8)17- 1384.61 BXGC0029787 n.a C24H30O4 OLRXRLGFFNYRIM-QOAKVELXSA-N C/C(=C\CC[C@@]1(C)Oc2c([C@@H]1C)c(=O)oc1c2ccc(c1)O)/CCC=C(C)C InChI=1S/C24H30O4/c1-15(2)8-6-9-16(3)10-7-13-24(5)17(4)21-22(28-24)19-12-11-18(25)14-20(19)27-23(21)26/h8,10-12,14,17,25H,6-7,9,13H2,1-5H3/b16-10+/t17-,24+/m0/s1 (2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one 382.21 11036345 CHEMBL517432 BXGC0029788 (2S)-5,7-Dimethoxy-8-formylflavanone C18H16O5 FHKQMPVRIQJSEJ-AWEZNQCLSA-N COc1cc(OC)c2c(c1C=O)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C18H16O5/c1-21-15-9-16(22-2)17-13(20)8-14(11-6-4-3-5-7-11)23-18(17)12(15)10-19/h3-7,9-10,14H,8H2,1-2H3/t14-/m0/s1 (2S)-5,7-dimethoxy-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde 312.1 10335676 CHEMBL454070 BXGC0029789 n.a C20H25NO3 HWFNEQJAINFFPD-XLIONFOSSA-N CC([C@@H](CC[C@]1(C)C=Cc2c(O1)c1ccccc1n(c2=O)C)O)C InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13,17,22H,10,12H2,1-4H3/t17-,20+/m1/s1 327.18 BXGC0029790 (7S,8S)-Dihydrodehydrodiconiferyl Alcohol 9'-O-Beta-D-Glucopyranoside C26H34O11 DVWKMCPPEMUHBE-GLLXQACZSA-N OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)[C@@H](CO)[C@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(11-27)15-8-13(9-19(34-2)25(15)37-24)4-3-7-35-26-23(32)22(31)21(30)20(12-28)36-26/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20-,21-,22+,23-,24-,26-/m1/s1 (2R,3R,4S,5S,6R)-2-[3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 72947872 CHEMBL3098859 BXGC0029791 Cloven C15H24 MKZIRHIVARSBHI-UHFFFAOYSA-N CC12CCCC3(C2)C(CC1)C(C=C3)(C)C InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3 1,1,7-trimethyl-5,6,8,9,9a,10-hexahydro-4H-tricyclo[6.3.1.0^{1,5}]dodecane 204.19 521210 BXGC0029792 vitetrifolin B C22H34O4 QKHCQFQIJKXMOE-WGMIIJIISA-N CC(=O)O[C@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCc1cocc1 InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18+,19+,21+,22-/m1/s1 [(1S,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate 362.25 15543011 BXGC0029793 n.a C20H26O5 DTOFRQNTRKNUMY-MLDCIYQYSA-N C/C=C(\C(=O)O[C@@H]1/C=C(\C)/CC[C@@H]2[C@](C[C@H]3[C@H]1C(=C)C(=O)O3)(C)O2)/C InChI=1S/C20H26O5/c1-6-12(3)18(21)23-14-9-11(2)7-8-16-20(5,25-16)10-15-17(14)13(4)19(22)24-15/h6,9,14-17H,4,7-8,10H2,1-3,5H3/b11-9+,12-6-/t14-,15+,16-,17+,20-/m1/s1 346.18 BXGC0029794 n.a C28H48O KMZZTLKNPDAWBH-AJKJBRKTSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=C)CC[C@H](C(C)C)C)C)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-19,21-26,29H,4,7-17H2,1-3,5-6H3/t19-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1 400.37 BXGC0029795 3-Methyl-2(5H)-furanone C5H6O2 VGHBEMPMIVEGJP-UHFFFAOYSA-N O=C1OCC=C1C InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h2H,3H2,1H3 4-methyl-2H-furan-5-one 98.04 30945 BXGC0029796 Yinyanghuo B C25H26O6 FIZBURLMLRCZTA-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)CC(C(=C)C)O)c1cc(=O)c2c(o1)cc(cc2O)O)C InChI=1S/C25H26O6/c1-13(2)5-6-15-7-16(8-17(25(15)30)9-19(27)14(3)4)22-12-21(29)24-20(28)10-18(26)11-23(24)31-22/h5,7-8,10-12,19,26-28,30H,3,6,9H2,1-2,4H3 5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]chromen-4-one 422.17 5315394 CHEMBL457168 BXGC0029797 aristomanoside C31H41NO15 OLETUPJEQJHKIN-XYMOGAPJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)CCN=C(/C=C/c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H41NO15/c1-42-19-11-15(3-6-17(19)44-30-28(40)26(38)24(36)21(13-33)46-30)5-8-23(35)32-10-9-16-4-7-18(20(12-16)43-2)45-31-29(41)27(39)25(37)22(14-34)47-31/h3-8,11-12,21-22,24-31,33-34,36-41H,9-10,13-14H2,1-2H3,(H,32,35)/b8-5+/t21-,22-,24-,25-,26 (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]prop-2-enamide 667.25 11028762 CHEMBL502608 BXGC0029798 5,3',4'-trihydroxy-3,6,7,8-tetramethoxyflavone C19H18O9 WQDGAXUSPJAKPY-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2OC)OC)OC)c1ccc(c(c1)O)O InChI=1S/C19H18O9/c1-24-16-12(22)11-13(23)17(25-2)19(27-4)18(26-3)15(11)28-14(16)8-5-6-9(20)10(21)7-8/h5-7,20-21,23H,1-4H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7,8-tetramethoxychromen-4-one 390.1 54799 CHEMBL471084 BXGC0029799 (1E,7S)-4beta,5alpha-Epoxygermacr-1(10)-en-2beta,6beta-diol C15H26O3 SIRCULICGXIYIW-KHPGWKENSA-N C/C/1=C\[C@H](O)C[C@]2([C@@H]([C@@H]([C@@H](CC1)C(C)C)O)O2)C InChI=1S/C15H26O3/c1-9(2)12-6-5-10(3)7-11(16)8-15(4)14(18-15)13(12)17/h7,9,11-14,16-17H,5-6,8H2,1-4H3/b10-7+/t11-,12-,13+,14+,15-/m0/s1 (1R,2R,3S,6E,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,8-diol 254.19 101014201 BXGC0029800 butyl caprylate C12H24O2 PSXNDMJWRZYVTM-UHFFFAOYSA-N CCCCCCCC(=O)OCCCC InChI=1S/C12H24O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h3-11H2,1-2H3 butyl octanoate 200.18 11517 BXGC0029801 n.a C14H20O4 SMSUDEVOFTXETG-QMTHXVAHSA-N CC(=O)CC[C@@H]1C(=O)C[C@]2(C1(C)C)CCOC2=O InChI=1S/C14H20O4/c1-9(15)4-5-10-11(16)8-14(13(10,2)3)6-7-18-12(14)17/h10H,4-8H2,1-3H3/t10-,14-/m1/s1 252.14 BXGC0029802 papyriogenin C C30H44O4 AWCDPINIVCMMLX-NINJPWCBSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3CC(C)(C)C(=O)C[C@@]3(CC[C@@]12C)C(=O)O)C)C InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-22,31H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22+,27-,28+,29+,30+/m0/s1 (4aR,6aR,6aS,6bR,8aR,10R,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-4a-carboxylic acid 468.32 3081568 BXGC0029803 n.a C20H23N3O4 TWTABUNQCLSHNP-MRCUWXFGSA-N COc1ccc(cc1)Cn1cc(n(c1=N)C)Cc1cc(O)c(c(c1)O)OC InChI=1S/C20H23N3O4/c1-22-15(8-14-9-17(24)19(27-3)18(25)10-14)12-23(20(22)21)11-13-4-6-16(26-2)7-5-13/h4-7,9-10,12,21,24-25H,8,11H2,1-3H3/b21-20- 369.17 BXGC0029804 Potassium;1H-Indol-3-Yl Sulfate C8H7NO4S.K MDAWATNFDJIBBD-UHFFFAOYSA-M [O-]S(=O)(=O)Oc1c[nH]c2c1cccc2.[K+] InChI=1S/C8H7NO4S.K/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;/h1-5,9H,(H,10,11,12);/q;+1/p-1 potassium;1H-indol-3-yl sulfate 212 5177095 CHEMBL1452061 BXGC0029805 alloin C21H22O9 AFHJQYHRLPMKHU-GCLVLASRSA-N OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17+,19+,20+,21+/m1/s1 (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 418.13 12305763 BXGC0029806 6-Hydroxy-5-methoxy-N-methylphthalimide C10H9NO4 STQUCJZSEVAMPY-UHFFFAOYSA-N COc1cc2C(=O)N(C(=O)c2cc1O)C InChI=1S/C10H9NO4/c1-11-9(13)5-3-7(12)8(15-2)4-6(5)10(11)14/h3-4,12H,1-2H3 5-hydroxy-6-methoxy-2-methylisoindole-1,3-dione 207.05 641801 BXGC0029807 Anisocoumarin H C19H22O4 VNADFOGBKXRWGC-RIYZIHGNSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC(C=C(C)C)O InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8+ 7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one 314.15 14376449 50375220 CHEMBL408980 BXGC0029808 n.a C18H10O6 KOYAYPCNAZWGCZ-UHFFFAOYSA-N O=c1ccc2c(o1)cc(cc2)Oc1ccc2c(c1O)oc(=O)cc2 InChI=1S/C18H10O6/c19-15-7-3-10-1-5-12(9-14(10)23-15)22-13-6-2-11-4-8-16(20)24-18(11)17(13)21/h1-9,21H 322.05 BXGC0029809 Pseudolaric acid A glucoside C28H38O11 IVYWRYGMQNKDQB-VHJBJYHKSA-N OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/[C@@]2(C)OC(=O)[C@]34[C@@]([C@H]2CC3)(CCC(=CC4)C)OC(=O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H38O11/c1-15-7-11-27-12-9-19(28(27,13-8-15)38-17(3)30)26(4,39-25(27)35)10-5-6-16(2)23(34)37-24-22(33)21(32)20(31)18(14-29)36-24/h5-7,10,18-22,24,29,31-33H,8-9,11-14H2,1-4H3/b10-5+,16-6+/t18-,19+,20-,21+,22-,24+,26-,27-,28+/m1/s1 550.24 44566375 CHEMBL523006 BXGC0029810 1,5-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4-Pentadien-3-One C19H18O5 ISIMGBQRFXXNON-FCXRPNKRSA-N COc1cc(/C=C/C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+ (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one 326.12 6474893 50067028 CHEMBL128729 BXGC0029811 n.a C14H14O4 TXAQUMCUNALGRP-XNWCZRBMSA-N OC/C(=C/Cc1c(O)ccc2c1oc(=O)cc2)/C InChI=1S/C14H14O4/c1-9(8-15)2-5-11-12(16)6-3-10-4-7-13(17)18-14(10)11/h2-4,6-7,15-16H,5,8H2,1H3/b9-2+ 7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-2-one 246.09 14102503 BXGC0029812 .gamma.-Muurolene C15H24 WRHGORWNJGOVQY-QLFBSQMISA-N CC1=C[C@H]2[C@@H](CC1)C(=C)CC[C@@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m1/s1 (1R,4aR,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene 204.19 6432308 BXGC0029813 Annosquamosin G C19H32O4 BPTFMXPYKVCKDB-GJWDPZFISA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(OO)CCC1)C InChI=1S/C19H32O4/c1-16-7-3-8-17(2,23-22)14(16)6-9-18-10-13(4-5-15(16)18)19(21,11-18)12-20/h13-15,20-22H,3-12H2,1-2H3/t13-,14+,15+,16-,17+,18+,19-/m1/s1 324.23 11034695 BXGC0029814 GB 2a C30H22O11 IMIXFUXOSFSXPC-DETITRACSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)O)O)O)O InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2/t22-,27-,29+/m0/s1 (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one 558.12 176988 CHEMBL445452 BXGC0029815 2-methoxy-4-prop-1-enylphenyl acetate C12H14O3 IUSBVFZKQJGVEP-UHFFFAOYSA-N CC=Cc1ccc(c(c1)OC)OC(=O)C InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3 (2-methoxy-4-prop-1-enylphenyl) acetate 206.09 7137 BXGC0029816 n.a C15H22O10 LHDWRKICQLTVDL-TXUNDRDYSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14-,15+/m0/s1 362.12 BXGC0029817 3-Methyl-2,4-hexadiene C7H12 KOXWOWPVSGRFCZ-YDFGWWAZSA-N C/C=C/C(=C/C)/C InChI=1S/C7H12/c1-4-6-7(3)5-2/h4-6H,1-3H3/b6-4+,7-5+ (2E,4E)-3-methylhexa-2,4-diene 96.09 5367612 BXGC0029818 Nocomtal C20H20O7 PNWVFJGJKJOSBG-YQHFQFMOSA-N O=C/C=C/c1cc2O[C@H]([C@@H](Oc2c(c1)OC)CO)c1ccc(c(c1)OC)O InChI=1S/C20H20O7/c1-24-15-10-13(5-6-14(15)23)19-18(11-22)27-20-16(25-2)8-12(4-3-7-21)9-17(20)26-19/h3-10,18-19,22-23H,11H2,1-2H3/b4-3+/t18-,19-/m0/s1 (E)-3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enal 372.12 24799854 CHEMBL256536 BXGC0029819 Isoamyl isobutyrate C9H18O2 DUAXUBMIVRZGCO-QMMMGPOBSA-N CC[C@@H](COC(=O)C(C)C)C InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1 [(2S)-2-methylbutyl] 2-methylpropanoate 158.13 13346174 BXGC0029820 n.a C21H28O6 DEWFEGAYVMERFF-XERREHJYSA-N COC(=O)[C@@]12CCCC([C@@H]2C(=O)[C@H](c2c1c(O)c(c(c2)C(C)C)O)O)(C)C InChI=1S/C21H28O6/c1-10(2)11-9-12-13(16(24)14(11)22)21(19(26)27-5)8-6-7-20(3,4)18(21)17(25)15(12)23/h9-10,15,18,22-24H,6-8H2,1-5H3/t15-,18-,21-/m0/s1 376.19 BXGC0029821 n.a C34H24O22 CHBITXAMNKHJCR-FUKHYTGTSA-N O[C@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26+,28+,29+,30+/m0/s1 784.08 BXGC0029822 n.a C23H26O6 KZQAGRHRFKIERV-AWEZNQCLSA-N COc1ccc(c(c1CC=C(C)C)O)[C@@H]1COc2c(C1)c(OC)cc(c2C=O)O InChI=1S/C23H26O6/c1-13(2)5-6-16-20(27-3)8-7-15(22(16)26)14-9-17-21(28-4)10-19(25)18(11-24)23(17)29-12-14/h5,7-8,10-11,14,25-26H,6,9,12H2,1-4H3/t14-/m0/s1 398.17 BXGC0029823 n.a C28H28O12 AVKZBTISTJWNNL-OLJBQHBASA-N OC[C@@H]1O[C@H](Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O InChI=1S/C28H28O12/c1-14-9-17(31)10-19(24(14)20-11-18(36-2)12-23(33)37-20)38-28-27(26(35)25(34)21(13-29)39-28)40-22(32)8-5-15-3-6-16(30)7-4-15/h3-12,21,25-31,34-35H,13H2,1-2H3/b8-5+/t21-,25-,26+,27-,28-/m0/s1 556.16 BXGC0029824 1,2-Dihydroxyrutaecarpine C18H13N3O3 PRSXYIFCRMRNRJ-UHFFFAOYSA-N Oc1c(O)ccc2c1nc1c3[nH]c4c(c3CCn1c2=O)cccc4 InChI=1S/C18H13N3O3/c22-13-6-5-11-14(16(13)23)20-17-15-10(7-8-21(17)18(11)24)9-3-1-2-4-12(9)19-15/h1-6,19,22-23H,7-8H2 319.1 23250595 BXGC0029825 n.a C22H23NO5 CJRMPZZNTAQKQN-PXROXKMBSA-N CO[C@H]1[C@H]2C(=C(OC)C=C[C@@H]2c2c(N1C)c1cc3OCOc3cc1cc2)OC InChI=1S/C22H23NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,13,19,22H,11H2,1-4H3/t13-,19-,22+/m1/s1 381.16 BXGC0029826 (-)-Hopeaphenol C56H42O12 YQQUILZPDYJDQJ-KGDQSQJYSA-N Oc1ccc(cc1)[C@H]1[C@H]([C@H]2[C@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@@H]3c4c2cc(O)cc4O[C@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@@H](c2c1c(O)cc(c2)O)[C@@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-2 906.27 44334030 50362641 CHEMBL384120 BXGC0029827 n.a C20H25NO5 PFRVZQKEOAYKSC-DXJCSPRDSA-N C[C@@H](CC(=O)O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)CN(CC2)C)O InChI=1S/C20H25NO5/c1-12(22)9-17(24)25-14-5-6-20-7-8-21(2)11-13-3-4-15(23)19(18(13)20)26-16(20)10-14/h3-6,12,14,16,22-23H,7-11H2,1-2H3/t12-,14-,16-,20-/m0/s1 359.17 BXGC0029828 n.a C20H22N6O5S3 ILKYNUWKOMIMLZ-GHDBYSEPSA-N C[S@@](=O)CC[C@@H]1N=C(O)c2csc(n2)CN=C(O)c2nc([C@@H](N=C(c3nc1sc3)O)C)oc2C InChI=1S/C20H22N6O5S3/c1-9-19-26-15(10(2)31-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-34(3)30)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/t9-,11-,34+/m0/s1 522.08 BXGC0029829 Epicatechin Pentaacetate C25H24O11 BKYWAYNSDFXIPL-JWQCQUIFSA-N CC(=O)Oc1cc2O[C@H](c3ccc(c(c3)OC(=O)C)OC(=O)C)[C@@H](Cc2c(c1)OC(=O)C)OC(=O)C InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25-/m1/s1 [(2R,3R)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate 500.13 5317058 50437696 CHEMBL2408677 BXGC0029830 2-oxabicyclo[2.2.2]octane C7H12O CONVAEXWACQJSA-UHFFFAOYSA-N C1CC2CCC1OC2 InChI=1S/C7H12O/c1-3-7-4-2-6(1)5-8-7/h6-7H,1-5H2 3-oxabicyclo[2.2.2]octane 112.09 22508510 BXGC0029831 parishin C44H54O24 MROXWCWDENUYBT-PEBQGDLBSA-N OC[C@H]1O[C@H](Oc2ccc(cc2)OC(=O)C(CC(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H54O24/c1-20-31(49)34(52)37(55)40(62-20)63-23-6-2-21(3-7-23)18-60-29(47)14-44(59,43(58)66-26-12-10-25(11-13-26)65-42-39(57)36(54)33(51)28(17-46)68-42)15-30(48)61-19-22-4-8-24(9-5-22)64-41-38(56)35(53)32(50)27(16-45)67-41/h2-13,20,27-28,31-42,4 2-O-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl] 2-hydrox 966.3 44421666 CHEMBL224664 BXGC0029832 (23S,25R)-23-[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyloxy]spirosta-5-ene-3beta-ol C39H62O14 JYTYNJVUYVTCNM-FFUOIZFWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3C[C@@H](C)CO[C@]43O[C@@H]3[C@H]([C@@H]4C)[C@@]4([C@@H](C3)[C@@H]3CC=C5[C@]([C@H]3CC4)(C)CC[C@@H](C5)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H62O14/c1-17-11-27(52-36-34(47)32(45)30(43)26(51-36)16-48-35-33(46)31(44)29(42)25(14-40)50-35)39(49-15-17)18(2)28-24(53-39)13-23-21-6-5-19-12-20(41)7-9-37(19,3)22(21)8-10-38(23,28)4/h5,17-18,20-36,40-47H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,2 754.41 100982641 BXGC0029833 NORDRACORUBIN C31H22O5 ZKOTWKIEVACBFM-QHCPKHFHSA-N COc1cc2oc3cc(=O)cc4c3c(c2c2c1CC[C@H](O2)c1ccccc1)cc(o4)c1ccccc1 InChI=1S/C31H22O5/c1-33-25-17-28-30(31-21(25)12-13-23(36-31)18-8-4-2-5-9-18)22-16-24(19-10-6-3-7-11-19)34-26-14-20(32)15-27(35-28)29(22)26/h2-11,14-17,23H,12-13H2,1H3/t23-/m0/s1 474.15 6713100 CHEMBL520374 BXGC0029834 Leopersin G C20H30O4 WQXSVWJEQLFYJT-UNGRWJMUSA-N O=C1OCC(=C1)CC[C@@]1(O)[C@H](C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O4/c1-13-15(21)11-16-18(2,3)7-5-8-19(16,4)20(13,23)9-6-14-10-17(22)24-12-14/h10,13,16,23H,5-9,11-12H2,1-4H3/t13-,16+,19+,20-/m1/s1 3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-2,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one 334.21 10854201 BXGC0029835 [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl] (E)-3-phenylprop-2-enoate C15H18O6 DQIXENSCQIXIKS-ZKCHJGMBSA-N O=C(O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)/C=C/c1ccccc1 InChI=1S/C15H18O6/c1-9-12(17)13(18)14(19)15(20-9)21-11(16)8-7-10-5-3-2-4-6-10/h2-9,12-15,17-19H,1H3/b8-7+/t9-,12-,13+,14+,15+/m1/s1 [(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (E)-3-phenylprop-2-enoate 294.11 11551069 BXGC0029836 n.a C21H28O6 DEWFEGAYVMERFF-YWMUFLPLSA-N COC(=O)[C@@]12CCCC([C@@H]2C(=O)[C@@H](c2c1c(O)c(c(c2)C(C)C)O)O)(C)C InChI=1S/C21H28O6/c1-10(2)11-9-12-13(16(24)14(11)22)21(19(26)27-5)8-6-7-20(3,4)18(21)17(25)15(12)23/h9-10,15,18,22-24H,6-8H2,1-5H3/t15-,18+,21+/m1/s1 376.19 BXGC0029837 Ginnalin B C13H16O9 NUVIRDWXIBOJTE-LUTQBAROSA-N O[C@H]1CO[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C13H16O9/c14-6-1-5(2-7(15)10(6)17)13(20)22-4-9-12(19)11(18)8(16)3-21-9/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1 [(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 316.08 44512370 CHEMBL1933678 BXGC0029838 Lespecyrtin G1 C20H16O6 HGNIAVOXTWPXCX-UHFFFAOYSA-N CC(=CCc1c(O)c(O)cc2c1oc1c2c(=O)oc2c1ccc(c2)O)C InChI=1S/C20H16O6/c1-9(2)3-5-12-17(23)14(22)8-13-16-19(26-18(12)13)11-6-4-10(21)7-15(11)25-20(16)24/h3-4,6-8,21-23H,5H2,1-2H3 3,8,9-trihydroxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one 352.09 25208599 CHEMBL564378 BXGC0029839 Panepophenanthrine C22H28O8 WQBRQZUREPTGLI-ODDMXWQNSA-N O[C@H]1[C@@H]2O[C@@H]2[C@]2([C@]3([C@@H]1[C@@H]1[C@@H](O)[C@@H]4O[C@@H]4C(=O)C1=C[C@@H]3C(O2)(C)C)/C=C/C(O)(C)C)O InChI=1S/C22H28O8/c1-19(2,26)5-6-21-9-7-8-10(13(24)16-15(28-16)12(8)23)11(21)14(25)17-18(29-17)22(21,27)30-20(9,3)4/h5-7,9-11,13-18,24-27H,1-4H3/b6-5+/t9-,10-,11-,13-,14-,15-,16+,17+,18+,21-,22+/m1/s1 420.18 10432257 50387036 CHEMBL2046774 BXGC0029840 cholesterylene C27H44 RLHIRZFWJBOHHD-HKQCOZBKSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC=C2)C)C InChI=1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6,11-12,19-20,22-25H,7-10,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene 368.34 92835 BXGC0029841 Shikonofuran A C18H20O5 IMZVJDUASUPZQK-UHFFFAOYSA-N CC(=O)OC(c1coc(c1)c1cc(O)ccc1O)CC=C(C)C InChI=1S/C18H20O5/c1-11(2)4-7-17(23-12(3)19)13-8-18(22-10-13)15-9-14(20)5-6-16(15)21/h4-6,8-10,17,20-21H,7H2,1-3H3 [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] acetate 316.13 5321286 BXGC0029842 n.a C21H26O5 RQSVDMLEQSPRMK-LJQANCHMSA-N CC(CC(=O)O[C@@H](c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C InChI=1S/C21H26O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,10-12,14,19,22-23H,8-9H2,1-4H3/t19-/m1/s1 358.18 BXGC0029843 Taxuspinanane F C31H40O11 MWFNZFYGIXGOPB-WZSFEZERSA-N CC(=O)O[C@H]1[C@H](O)C2=C(C)[C@H](C[C@]2([C@H](C2[C@@]1(C)[C@@H](O)C[C@@H]1[C@]2(CO1)OC(=O)C)OC(=O)c1ccccc1)C(O)(C)C)O InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(36)25(40-16(2)32)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)41-27(37)18-10-8-7-9-11-18/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25-,26-,29+,30-,31-/m0/s1 588.26 5321737 BXGC0029844 n.a C17H15BrN4O2S PVJITVCVJCHHIP-UHFFFAOYSA-N Brc1cncc(c1)c1oc2c(n1)cc(cc2)N=C(N=C(C(C)C)O)S InChI=1S/C17H15BrN4O2S/c1-9(2)15(23)22-17(25)20-12-3-4-14-13(6-12)21-16(24-14)10-5-11(18)8-19-7-10/h3-9H,1-2H3,(H2,20,22,23,25) N-[[2-(5-bromopyridin-3-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide 418.01 3776655 BXGC0029845 farnesylacetone C18H30O LTUMRKDLVGQMJU-VHSABMJYSA-N C/C(=C/CC/C(=C\CCC(=O)C)/C)/CCC=C(C)C InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13- (5Z,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one 262.23 1711942 BXGC0029846 2-Myristynoyl-glycinamide C16H28N2O2 MIXDKMVCTSNZFY-UHFFFAOYSA-N CCCCCCCCCCCC#CC(=NCC(=N)O)O InChI=1S/C16H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)18-14-15(17)19/h2-11,14H2,1H3,(H2,17,19)(H,18,20) N-(2-amino-2-oxoethyl)tetradec-2-ynamide 280.22 610025 BXGC0029847 taxinine NN-7 C33H40O8 SPZFWGXRAFVTPQ-ZQXBODBKSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)C(=O)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)OC(=O)/C=C/c1ccccc1)O InChI=1S/C33H40O8/c1-18-24(36)17-23-29(38)27-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(27,7)31(40-21(4)35)30(39-20(3)34)28(18)32(23,5)6/h8-14,23,25,27,29-31,38H,2,15-17H2,1,3-7H3/b14-13+/t23-,25-,27-,29+,30+,31-,33+/m0/s1 564.27 10698187 CHEMBL454520 BXGC0029848 n.a C14H18O5 FIDBMXMVNZTDHE-UHFFFAOYSA-N CC(=O)Oc1cc(C)c(c(c1C(C)C)OC(=O)C)O InChI=1S/C14H18O5/c1-7(2)12-11(18-9(4)15)6-8(3)13(17)14(12)19-10(5)16/h6-7,17H,1-5H3 266.12 BXGC0029849 khellactone C14H14O5 HKXQUNNSKMWIKJ-UHFFFAOYSA-N O=c1ccc2c(o1)c1c(cc2)OC(C(C1O)O)(C)C InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3 9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one 262.08 253856 CHEMBL129702 BXGC0029850 7-epi-4-Eudesmene-1beta,11-diol C15H26O2 ODLSRDICGYLIRN-NJZAAPMLSA-N CC1=C2C[C@H](CC[C@]2([C@@H](CC1)O)C)C(O)(C)C InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h11,13,16-17H,5-9H2,1-4H3/t11-,13+,15+/m0/s1 (1R,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-ol 238.19 15767776 BXGC0029851 oleanoic acid C30H48O3 MIJYXULNPSFWEK-LGSDIRQTSA-N O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,27+,28-,29-,30+/m1/s1 (4aS,6aS,6bR,10R,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.36 485707 BXGC0029852 Camaldulenside C26H32O11 FYWRZNVUSMYKCQ-PLZYDYQLSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CCC(CC2)C(O)(C)C)O[C@H]([C@@H]1O)Oc1cc(O)c2c(c1)occ(c2=O)C InChI=1S/C26H32O11/c1-12-10-34-17-9-15(8-16(27)19(17)20(12)28)36-25-23(31)22(30)21(29)18(37-25)11-35-24(32)13-4-6-14(7-5-13)26(2,3)33/h4,8-10,14,18,21-23,25,27,29-31,33H,5-7,11H2,1-3H3/t14?,18-,21-,22+,23-,25-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate 520.19 5315626 BXGC0029853 5-O-Methylnaringenin C16H14O5 CWZLMWSCLBFCBY-ZDUSSCGKSA-N COc1cc(O)cc2c1C(=O)C[C@H](O2)c1ccc(cc1)O InChI=1S/C16H14O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one 286.08 182315 CHEMBL255035 BXGC0029854 Eleganin C22H26O9 RPCAPUZHOOCZMO-ALPYKIIRSA-N OC/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)/C(=C\COC(=O)C)/C)C[C@@]2([C@@H]([C@@H]3[C@H]1O3)O2)C InChI=1S/C22H26O9/c1-10(5-6-27-12(3)24)20(25)29-15-8-22(4)19(31-22)18-17(30-18)13(9-23)7-14-16(15)11(2)21(26)28-14/h5,7,14-19,23H,2,6,8-9H2,1,3-4H3/b10-5-,13-7-/t14-,15-,16+,17+,18+,19-,22-/m1/s1 434.16 5281440 BXGC0029855 n.a C14H10OS HDLFDRNEHPOIHC-MRXNPFEDSA-N C=CC#CC#CC=C([S@](=O)C)C#CC#CC InChI=1S/C14H10OS/c1-4-6-8-9-11-13-14(16(3)15)12-10-7-5-2/h4,13H,1H2,2-3H3/t16-/m1/s1 226.05 BXGC0029856 Aromoline C36H38N2O6 ZVVVPJJQRQNTAT-URLMMPGGSA-N COc1cc2CCN([C@@H]3c2cc1Oc1cc2[C@@H](Cc4ccc(Oc5cc(C3)ccc5O)cc4)N(C)CCc2c(c1O)OC)C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(44-33)35(40)36(42-4)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/t28-,29+/m0/s1 594.27 46173762 BXGC0029857 n.a C32H48O9 JLPDBLFIVFSOCC-ALRCKBGNSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@H]1O)C InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20-,21+,22-,23+,24+,25+,27+,28+,29-,30+,31-,32+/m1/s1 576.33 BXGC0029858 Berbekorin A C24H26O8 LXYLAIPUYRMIPU-VGOFRKELSA-N OC[C@H]([C@@H](c1cc(OC)c(c(c1)OC)Oc1cc(cc(c1O)OC)c1ccccc1)O)O InChI=1S/C24H26O8/c1-29-18-9-15(14-7-5-4-6-8-14)10-19(23(18)28)32-24-20(30-2)11-16(12-21(24)31-3)22(27)17(26)13-25/h4-12,17,22,25-28H,13H2,1-3H3/t17-,22-/m1/s1 (1R,2R)-1-[4-(2-hydroxy-3-methoxy-5-phenylphenoxy)-3,5-dimethoxyphenyl]propane-1,2,3-triol 442.16 44605533 CHEMBL1081743 BXGC0029859 2-Carboxy-3-Methoxy-5-Hydroxy-4-Prenylbibenzyl C21H24O4 LWTSBJAZSUSNIF-UHFFFAOYSA-N COc1c(C(=O)O)c(CCc2ccccc2)cc(c1CC=C(C)C)O InChI=1S/C21H24O4/c1-14(2)9-12-17-18(22)13-16(19(21(23)24)20(17)25-3)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24) 4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid 340.17 25135578 CHEMBL491821 BXGC0029860 n.a C25H24O7 YQAJGTHXSBVKOO-QKVFXAPYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1[C@@H](O)C1=C(O2)c2c(O)cc(c(c2[C@@H](C1)C(=C)C)O)O InChI=1S/C25H24O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,21,26-30H,1,7H2,2-4H3/t12-,21-/m0/s1 436.15 BXGC0029861 strychnocarpine C12H12N2O HBJBUERIDCPCHJ-UHFFFAOYSA-N CN1CCc2c(C1=O)[nH]c1c2cccc1 InChI=1S/C12H12N2O/c1-14-7-6-9-8-4-2-3-5-10(8)13-11(9)12(14)15/h2-5,13H,6-7H2,1H3 2-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one 200.09 162871 BXGC0029862 14-cis-Cinnamoylnudicaulidine C33H45NO7 SJZWBVMZCIGKBJ-PNVGCUJTSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(C)CC[C@@H]3OC)OC(=O)/C=C\c1ccccc1 InChI=1S/C33H45NO7/c1-6-34-18-30(2)15-14-23(39-4)32-21-16-20-22(38-3)17-31(36,33(37,29(32)34)28(40-5)27(30)32)25(21)26(20)41-24(35)13-12-19-10-8-7-9-11-19/h7-13,20-23,25-29,36-37H,6,14-18H2,1-5H3/b13-12-/t20-,21-,22+,23+,25-,26+,27-,28+,29+,30+,31-,32+,33 567.32 101713174 BXGC0029863 6-Hydroxy-5,7-Dimethoxy-2-(4-Methoxyphenyl)Chromen-4-One C18H16O6 XYHIVQHSXGOAQP-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2OC)O)OC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-9,20H,1-3H3 6-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one 328.09 243760 CHEMBL77695 BXGC0029864 2-pentenenitrile C5H7N ISBHMJZRKAFTGE-ONEGZZNKSA-N CC/C=C/C#N InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+ (E)-pent-2-enenitrile 81.06 5364360 CHEMBL2138413 BXGC0029865 Aconine C25H41NO9 SQMGCPHFHQGPIF-RCXDTZIBSA-N COCC12CN(CC)[C@H]3C4([C@@H]2C(OC)C3[C@@]2([C@@H]3[C@H]4C[C@@](C3O)(C(C2O)OC)O)O)C(CC1O)OC InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12?,13?,14-,15?,16?,17-,18-,19?,20?,21?,22?,23-,24?,25-/m1/s1 499.28 10511 BXGC0029866 n.a C24H32O8 JCLSIIMGJPBTMP-DTUHXLQHSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC(=O)C)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)OC(=O)C)/C InChI=1S/C24H32O8/c1-8-12(2)21(27)30-20-19-13(3)22(28)32-24(19,31-16(6)26)11-17-9-10-18(29-15(5)25)14(4)23(17,20)7/h8,14,17-18,20H,9-11H2,1-7H3/b12-8-/t14-,17+,18-,20+,23+,24+/m0/s1 448.21 BXGC0029867 n.a C17H24O5 JZUWSHQOQZGYIT-SECBINFHSA-N C=C[C@H](c1c(CC(OC(=O)C)(C)C)c(O)c(c(c1O)O)C)C InChI=1S/C17H24O5/c1-7-9(2)13-12(8-17(5,6)22-11(4)18)14(19)10(3)15(20)16(13)21/h7,9,19-21H,1,8H2,2-6H3/t9-/m1/s1 308.16 BXGC0029868 Geranylgeraniol C20H34O OJISWRZIEWCUBN-KGODAQDXSA-N OC/C=C(/CC/C=C(/CC/C=C(\CCC=C(C)C)/C)\C)\C InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11-,19-13+,20-15+ (2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol 290.26 11551033 BXGC0029869 2-hydroxyemodin C15H10O6 OWKHJRBCPBBUGG-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O InChI=1S/C15H10O6/c1-5-2-6-10(8(16)3-5)14(20)11-7(12(6)18)4-9(17)13(19)15(11)21/h2-4,16-17,19,21H,1H3 1,2,3,8-tetrahydroxy-6-methylanthracene-9,10-dione 286.05 12548 BXGC0029870 (6aR,11aR)-6a,11a-Dihydro-8-[5-hydroxy-2-(2,4-dihydroxy-5-prenylphenyl)-7,7-dimethyl-7H-furo[2,3-f][1]benzopyran-3-ylcarbonyl]-2,10-diprenyl-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol C50H50O10 IDGPGLVHZYTLFC-CLDQVZFJSA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C(=O)c1c(oc2c1cc(O)c1c2C=CC(O1)(C)C)c1cc(CC=C(C)C)c(cc1O)O)COc1c3cc(CC=C(C)C)c(c1)O)C InChI=1S/C50H50O10/c1-24(2)9-12-27-17-32(39(53)21-37(27)51)49-42(34-20-40(54)48-30(46(34)59-49)15-16-50(7,8)60-48)44(56)35-19-31-36-23-57-41-22-38(52)28(13-10-25(3)4)18-33(41)47(36)58-45(31)29(43(35)55)14-11-26(5)6/h9-11,15-22,36,47,51-55H,12-14,23H2,1-8H [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-7,7-dimethylfuro[2,3-f]chromen-3-yl]methanone 810.34 25208601 BXGC0029871 Uvaol C30H50O2 XUARCIYIVXVTAE-AZUMOFOVSA-N OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CCC3[C@@]([C@@]2(CC1)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22?,23?,24+,25+,27+,28-,29-,30-/m1/s1 (3S,6aR,6bS,8aS,11R,12S,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 442.38 6708704 BXGC0029872 dihydroxydianthrone C30H18O10 JPMRHWLJLNKRTJ-UHFFFAOYSA-N Oc1cccc2c1C(=O)c1c(C2C2c3cccc(c3C(=O)c3c2cc(cc3O)C(=O)O)O)cc(cc1O)C(=O)O InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40) 9-(2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid 538.09 122839 CHEMBL227796 BXGC0029873 1-(3,4-Dimethoxyphenyl)Propan-1-One C11H14O3 SBMSBQOMJGZBRY-UHFFFAOYSA-N CCC(=O)c1ccc(c(c1)OC)OC InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3 1-(3,4-dimethoxyphenyl)propan-1-one 194.09 15781 CHEMBL479685 BXGC0029874 n.a C20H24O5 RZTKNBYICUYZPC-UJPCXNRSSA-N OC/C(=C\COc1cc(=O)oc2c1c(C)ccc2)/C[C@H](C=C(C)C)O InChI=1S/C20H24O5/c1-13(2)9-16(22)10-15(12-21)7-8-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-7,9,11,16,21-22H,8,10,12H2,1-3H3/b15-7-/t16-/m0/s1 344.16 BXGC0029875 fucose C6H12O5 SHZGCJCMOBCMKK-DLABPRKASA-N O[C@@H]1C(C)OC(C([C@H]1O)O)O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2?,3-,4+,5?,6?/m1/s1 (4S,5S)-6-methyloxane-2,3,4,5-tetrol 164.07 71315513 BXGC0029876 Bezerramycin B C16H12N2O6 PVALJFNMUZXLJQ-UHFFFAOYSA-N OCc1ccc2c(c1)nc1c(o2)cc(=O)c(c1C(=O)O)N=C(O)C InChI=1S/C16H12N2O6/c1-7(20)17-14-10(21)5-12-15(13(14)16(22)23)18-9-4-8(6-19)2-3-11(9)24-12/h2-5,19H,6H2,1H3,(H,17,20)(H,22,23) 2-acetamido-8-(hydroxymethyl)-3-oxophenoxazine-1-carboxylic acid 328.07 46183339 BXGC0029877 Gypenoside LVIII C52H88O21 DMWNOMDRYALDDY-LYRQQVSHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)OC2CC[C@]3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H88O21/c1-23(2)10-9-14-52(8,73-46-42(65)39(62)37(60)29(70-46)22-68-44-40(63)34(57)26(55)20-66-44)24-11-16-51(7)33(24)25(54)18-31-49(5)15-13-32(48(3,4)30(49)12-17-50(31,51)6)71-47-43(35(58)27(56)21-67-47)72-45-41(64)38(61)36(59)28(19-53)69-45/h (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(10R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17 1048.58 11968537 BXGC0029878 ekeberginine C19H19NO2 KMKDRUSOTGFBJU-UHFFFAOYSA-N O=Cc1cc(OC)c2c(c1CC=C(C)C)c1ccccc1[nH]2 InChI=1S/C19H19NO2/c1-12(2)8-9-14-13(11-21)10-17(22-3)19-18(14)15-6-4-5-7-16(15)20-19/h4-8,10-11,20H,9H2,1-3H3 293.14 10379640 CHEMBL517075 BXGC0029879 n.a C27H32O6 WGYZIUPQEBQQND-OSPHWJPCSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)OC)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-22(29)13-25(32-6)26-23(30)14-24(33-27(20)26)19-10-9-18(31-5)12-21(19)28/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1 452.22 BXGC0029880 8Alpha-Hydroxyhirsutinolide C15H20O6 HGVUPZFNJFDVQM-HEQUYQGPSA-N OCC1=C2[C@@H](O)C[C@@H](C)[C@]3(O[C@](/C=C\2/OC1=O)(C)CC3)O InChI=1S/C15H20O6/c1-8-5-10(17)12-9(7-16)13(18)20-11(12)6-14(2)3-4-15(8,19)21-14/h6,8,10,16-17,19H,3-5,7H2,1-2H3/b11-6+/t8-,10+,14-,15+/m1/s1 296.13 70690654 CHEMBL2062863 BXGC0029881 sandaracopimarinol C20H32O JEOZUAHPKAVXSF-VYJAJWGXSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13,16-17,21H,1,6-12,14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 [(1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol 288.25 12314286 BXGC0029882 n.a C35H49NO11 LLEMSCWAKNQHHA-AQBOTSJPSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24-,25-,26+,27-,28-,29-,30-,32+,3 659.33 BXGC0029883 n.a C26H42O6 YFIOFUXOTTZTHS-CYFIPZLNSA-N C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C26H42O6/c1-14(27)18-6-7-19-17-5-4-15-12-16(32-24-23(30)22(29)21(28)13-31-24)8-10-25(15,2)20(17)9-11-26(18,19)3/h4,14,16-24,27-30H,5-13H2,1-3H3/t14-,16+,17+,18-,19+,20+,21+,22+,23-,24+,25+,26-/m1/s1 (2S,3R,4S,5S)-2-[[(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol 450.3 101916318 BXGC0029884 2-Deacetyldecinnamoyltaxinine E C26H38O8 JTBBGPIYDSKLLQ-IDZPVUNLSA-N CC(=O)O[C@H]1CC2[C@@H](O)[C@@H]3C(=C)[C@@H](O)CC[C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C InChI=1S/C26H38O8/c1-12-18(30)9-10-26(8)20(12)22(31)17-11-19(32-14(3)27)13(2)21(25(17,6)7)23(33-15(4)28)24(26)34-16(5)29/h17-20,22-24,30-31H,1,9-11H2,2-8H3/t17?,18-,19-,20-,22+,23+,24-,26+/m0/s1 478.26 5316361 BXGC0029885 Pterosin D C15H20O3 FITSCHPIOGIYJY-CYBMUJFWSA-N OCCc1c(C)cc2c(c1C)C(=O)C([C@@H]2O)(C)C InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3/t13-/m1/s1 (3R)-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one 248.14 147559 CHEMBL4070473 BXGC0029886 XANTHEVODINE C16H13NO5 XKWQECWFQVTROA-UHFFFAOYSA-N COc1c2OCOc2c(c2c1[nH]c1ccccc1c2=O)OC InChI=1S/C16H13NO5/c1-19-13-10-11(14(20-2)16-15(13)21-7-22-16)17-9-6-4-3-5-8(9)12(10)18/h3-6H,7H2,1-2H3,(H,17,18) 4,11-dimethoxy-5H-[1,3]dioxolo[4,5-b]acridin-10-one 299.08 68064 BXGC0029887 n.a C13H13NO QZLGVPXIVRIGBA-DHZHZOJOSA-N CC(=C/C=C\1/C(=Nc2c1cccc2)O)C InChI=1S/C13H13NO/c1-9(2)7-8-11-10-5-3-4-6-12(10)14-13(11)15/h3-8H,1-2H3,(H,14,15)/b11-8+ (3E)-3-(3-methylbut-2-enylidene)-1H-indol-2-one 199.1 5319526 CHEMBL4060303 BXGC0029888 9-heptadecanone C17H34O WTJKUFMLQFLJOT-UHFFFAOYSA-N CCCCCCCCC(=O)CCCCCCCC InChI=1S/C17H34O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3 heptadecan-9-one 254.26 10887 50436157 CHEMBL2398215 BXGC0029889 n.a C40H75NO9 ITTYRZOACFBARC-HOZZUTDPSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](C/C=C/CCCCC/C=C/CCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,24,26,32-38,40,42-47H,3-10,12,14-23,25,27-31H2,1-2H3,(H,41,48)/b13-11+,26-24+/t32-,3 713.54 BXGC0029890 n.a C15H24O OSSWBZXPRYZGRO-YKHJJTLOSA-N C=C1/C=C/[C@@H](CCC(=C)[C@@H](CC1)O)C(C)C InChI=1S/C15H24O/c1-11(2)14-8-5-12(3)6-10-15(16)13(4)7-9-14/h5,8,11,14-16H,3-4,6-7,9-10H2,1-2H3/b8-5+/t14-,15+/m0/s1 (1R,5E,7S)-4,10-dimethylidene-7-propan-2-ylcyclodec-5-en-1-ol 220.18 643709 CHEMBL3262201 BXGC0029891 n.a C32H42O13 MXZVBPOYCKIXHN-FNBRAXOMSA-N OC[C@H]1O[C@@H](O[C@H]([C@]2(C)CC[C@H]3[C@@]([C@@]42O[C@H]4C(=O)O)(C)C(=O)C[C@@H]2[C@]3(C)C=CC(=O)OC2(C)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40)/t16-,17-,18+,21-,22+,23-,2 (2'R,5aR,7aR,8R,9S,11aR,11bR)-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[6,10,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine-8,3'-oxirane]-2'-carboxylic acid 634.26 53363753 BXGC0029892 6-O-galloylglucose C13H16O10 SMZJCCHIPATQCN-LUTQBAROSA-N O=C[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c1cc(O)c(c(c1)O)O)O)O)O)O InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2/t8-,9+,11+,12+/m0/s1 [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate 332.07 128839 CHEMBL1221848 BXGC0029893 RADIATIN C19H24O6 UAGDSHSRQZJWSQ-HYJBFAGTSA-N O=C1O[C@H]2[C@@H]([C@@H]1C)[C@H](OC(=O)C(=C)C)[C@]1([C@H]([C@@H]([C@H]2O)C)C=CC1=O)C InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1 [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate 348.16 312134 CHEMBL1998462 BXGC0029894 Benzyl 6-O-(2-O-(4-hydroxy-trans-cinnamoyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C28H34O12 ZAROMCHBMXTZEN-VLFLJFMNSA-N O=C(O[C@H]1[C@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)C)/C=C/c1ccc(cc1)O InChI=1S/C28H34O12/c1-15-21(31)24(34)26(40-20(30)12-9-16-7-10-18(29)11-8-16)28(38-15)37-14-19-22(32)23(33)25(35)27(39-19)36-13-17-5-3-2-4-6-17/h2-12,15,19,21-29,31-35H,13-14H2,1H3/b12-9+/t15-,19+,21-,22+,23-,24+,25+,26+,27+,28+/m0/s1 [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 562.21 71578497 CHEMBL2336746 BXGC0029895 tricine C6H13NO5 SEQKRHFRPICQDD-UHFFFAOYSA-N OCC(NCC(=O)O)(CO)CO InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12) 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]azaniumyl]acetate 179.08 79784 BXGC0029896 Serratenediol dimethyl ether C32H54O2 IQZGFOPYNPSWQZ-HOZQILAUSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC)C InChI=1S/C32H54O2/c1-28(2)23-12-10-21-20-30(5)17-14-24-29(3,4)27(34-9)16-19-32(24,7)25(30)13-11-22(21)31(23,6)18-15-26(28)33-8/h10,22-27H,11-20H2,1-9H3/t22-,23-,24-,25-,26-,27-,30-,31+,32-/m0/s1 470.41 101280202 BXGC0029897 n.a C21H20O12 GARAAXLBWYDJAX-RRCKXKFFSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@H]([C@H]1O)O)[C@@H](O)C)c1cc(O)c(c(c1)O)O InChI=1S/C21H20O12/c1-6(22)18-16(29)17(30)21(32-18)33-20-15(28)13-9(24)4-8(23)5-12(13)31-19(20)7-2-10(25)14(27)11(26)3-7/h2-6,16-18,21-27,29-30H,1H3/t6-,16-,17+,18-,21-/m0/s1 464.1 BXGC0029898 Achilleol A C30H50O ANKPMKKGZZQDIC-HJSIMFEZSA-N C/C(=C\CC/C=C(/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O)\C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,28-29,31H,6,9-12,16-17,19-22H2,1-5,7-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 (1S,3R)-2,2-dimethyl-4-methylidene-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexan-1-ol 426.39 5471312 CHEMBL1977780 BXGC0029899 n.a C29H36O11 ODNBCUGTIYPOAI-FRVODWAFSA-N CC1=C/C(=C/[C@@H](C(=O)[C@@]2(C)CC[C@]34O[C@](C2)(O)[C@@]2([C@@H]4C[C@H](O2)[C@@H]2[C@@]4(C3)OC(=O)[C@@H]([C@H]4OC2(C)C)O)O)C)/OC1=O InChI=1S/C29H36O11/c1-13(8-15-9-14(2)22(32)36-15)20(31)25(5)6-7-26-12-27-19(24(3,4)38-21(27)18(30)23(33)39-27)16-10-17(26)29(35,37-16)28(34,11-25)40-26/h8-9,13,16-19,21,30,34-35H,6-7,10-12H2,1-5H3/b15-8-/t13-,16-,17+,18+,19-,21+,25-,26-,27+,28-,29-/m0/s1 560.23 72714923 BXGC0029900 Caesaldekarin H C22H32O4 KMEXOYVGFCBAQV-XVBHLLIISA-N CC(=O)OC[C@@]1(C)CCC[C@]2([C@@]1(O)CC[C@@H]1[C@@H]2Cc2c([C@@H]1C)cco2)C InChI=1S/C22H32O4/c1-14-16-6-10-22(24)20(3,13-26-15(2)23)8-5-9-21(22,4)18(16)12-19-17(14)7-11-25-19/h7,11,14,16,18,24H,5-6,8-10,12-13H2,1-4H3/t14-,16+,18+,20-,21-,22-/m1/s1 [(4R,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl acetate 360.23 10498753 BXGC0029901 Suaveolic acid C20H32O3 SXGCIBIVJREBBY-UVESLDCBSA-N CC([C@@H]1CCC2=C(C1O)CCC1[C@]2(C)CCC[C@@]1(C)C(=O)O)C InChI=1S/C20H32O3/c1-12(2)13-6-8-15-14(17(13)21)7-9-16-19(15,3)10-5-11-20(16,4)18(22)23/h12-13,16-17,21H,5-11H2,1-4H3,(H,22,23)/t13-,16?,17?,19+,20+/m0/s1 (1R,4aS,7S)-8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid 320.24 5321535 BXGC0029902 Dammara-13(17),24-diene C30H50 HZYQNRMCZVXKJI-UMTOSBRSSA-N CC(=CCC[C@H](C1=C2CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C)C InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,22,25-26H,9-10,12-20H2,1-8H3/t22-,25+,26-,28+,29-,30-/m1/s1 (5S,8R,9R,10S,14S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene 410.39 14465969 BXGC0029903 aconitine C34H47NO11 XFSBVAOIAHNAPC-FZYWAKRPSA-N COCC12CN(CC)[C@H]3[C@]4(C2C(OC)C3[C@@]2(C3C4C[C@@]([C@@H]3OC(=O)c3ccccc3)(C([C@@H]2O)OC)O)OC(=O)C)C(CC1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27+,28-,29?,3 645.31 11969475 BXGC0029904 longipinene C15H24 HICYDYJTCDBHMZ-UHFFFAOYSA-N CC1=CCC2C3C1C2(C)CCCC3(C)C InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3 204.19 520957 BXGC0029905 4-(2-Phenylpropan-2-Yl)Phenol C15H16O QBDSZLJBMIMQRS-UHFFFAOYSA-N Oc1ccc(cc1)C(c1ccccc1)(C)C InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3 4-(2-phenylpropan-2-yl)phenol 212.12 11742 DB06902 1OH 29609 CHEMBL194805 BXGC0029906 1-Friedelen-3-one C30H48O MBWGRAHRCWMYAX-SVRPQWSVSA-N O=C1C=C[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H48O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h9-10,20,22-24H,11-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picen-3-one 424.37 11384730 CHEMBL464648 BXGC0029907 Yadanzioside D C29H40O16 IPVONKABOQLBGH-WOELHRESSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18+,19+,20+,21+,22+,23-,25+,2 644.23 9986672 BXGC0029908 hederacolchiside E C65H106O30 DXLORNSIGDEVQK-ORHSKWSZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@ InChI=1S/C65H106O30/c1-25-36(68)41(73)46(78)54(86-25)93-51-30(22-67)89-53(50(82)45(51)77)84-23-31-39(71)44(76)49(81)57(90-31)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)92-58-52(94-55-47(79)42(74 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5 1366.68 101358459 CHEMBL4165893 BXGC0029909 4-(2-Methylbut-3-En-2-Yl)-2-(3-Methylbut-2-Enyl)Phenol C16H22O VOZHPGWGKPWOGA-UHFFFAOYSA-N C=CC(c1ccc(c(c1)CC=C(C)C)O)(C)C InChI=1S/C16H22O/c1-6-16(4,5)14-9-10-15(17)13(11-14)8-7-12(2)3/h6-7,9-11,17H,1,8H2,2-5H3 4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)phenol 230.17 333664 CHEMBL251493 BXGC0029910 n.a C19H30O3 AECDEEAQXMHYHE-QHTZCDKYSA-N O[C@H]1C[C@@H]2[C@](C1)(C)C[C@@H]([C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)O InChI=1S/C19H30O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16-,17+,18-,19-/m0/s1 306.22 BXGC0029911 n.a C20H26O3 UAZRHHCHUYOJQV-RBZFPXEDSA-N O=C1C(=C(C(C)C)C(=O)C2=C1[C@@]1(C)CCCC([C@@H]1C=C2)(C)C)O InChI=1S/C20H26O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h7-8,11,13,22H,6,9-10H2,1-5H3/t13-,20-/m0/s1 314.19 CHEMBL242491 BXGC0029912 n.a C19H26O5 KLOJCXCHQBUABA-RTBURBONSA-N OC(=O)c1cc(C(C)C)c(c2c1[C@@]1(C)CCCC([C@]1(O2)O)(C)C)O InChI=1S/C19H26O5/c1-10(2)11-9-12(16(21)22)13-15(14(11)20)24-19(23)17(3,4)7-6-8-18(13,19)5/h9-10,20,23H,6-8H2,1-5H3,(H,21,22)/t18-,19-/m1/s1 334.18 BXGC0029913 n.a C26H38O11 KZAGLSLWTPIHTC-BUXSJRPJSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(OC4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)O)O)C)O InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22(37-14(4)29)20-24(7,21(32)19(31)18(11)23(26,5)6)16(30)8-17(36-13(3)28)25(20)10-34-25/h15-17,19-22,30-33H,8-10H2,1-7H3/t15-,16-,17-,19+,20-,21-,22-,24+,25-,26+/m0/s1 526.24 BXGC0029914 n.a C38H50O6 ZBGSHNRYAXRAMN-DDFNXOHMSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@H]1CCC(C=C1C)(C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)10-12-27-21-37(20-26-15-16-35(6,7)19-24(26)5)32(42)30(31(41)25-11-13-28(39)29(40)18-25)33(43)38(34(37)44,36(27,8)9)17-14-23(3)4/h10-11,13-14,18-19,26-27,39-40,42H,12,15-17,20-21H2,1-9H3/t26-,27-,37-,38+/m1/s1 602.36 BXGC0029915 Sutherlandin trans-p-coumarate C20H23NO9 JDEJUHBDYJVLND-DZXWJMGDSA-N OC[C@H]1O[C@@H](OC/C(=C\C#N)/COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H23NO9/c21-8-7-13(10-28-16(24)6-3-12-1-4-14(23)5-2-12)11-29-20-19(27)18(26)17(25)15(9-22)30-20/h1-7,15,17-20,22-23,25-27H,9-11H2/b6-3+,13-7-/t15-,17-,18+,19-,20-/m1/s1 [(E)-3-cyano-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 421.14 10526195 BXGC0029916 n.a C25H40O6 BNAFRNFURNCJFK-IFDAFCJZSA-N C/C=C(/C(=O)O[C@@H]1C/C(=C/CC[C@@]2([C@@H]([C@H]([C@H]1C(C)C)OC(=O)[C@@H]([C@@H](O)C)C)O2)C)/C)\C InChI=1S/C25H40O6/c1-9-16(5)23(27)29-19-13-15(4)11-10-12-25(8)22(31-25)21(20(19)14(2)3)30-24(28)17(6)18(7)26/h9,11,14,17-22,26H,10,12-13H2,1-8H3/b15-11+,16-9+/t17-,18+,19-,20+,21+,22-,25-/m1/s1 436.28 BXGC0029917 Linderene acetate C17H20O3 ICLTVELXFUIGLS-GYRMQKGHSA-N CC(=O)O[C@@H]1c2c(occ2C)C[C@]2([C@H]1C(=C)[C@@H]1[C@H]2C1)C InChI=1S/C17H20O3/c1-8-7-19-13-6-17(4)12-5-11(12)9(2)15(17)16(14(8)13)20-10(3)18/h7,11-12,15-16H,2,5-6H2,1,3-4H3/t11-,12-,15+,16-,17-/m1/s1 272.14 5325703 BXGC0029918 Anhydroalkannin C22H24O4 SDAYTYODDHCCHB-ALCCZGGFSA-N CC(=CCC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)/C=C\C=C(C)C)C InChI=1S/C22H24O4/c1-13(2)6-5-7-15(9-8-14(3)4)16-12-19(25)20-17(23)10-11-18(24)21(20)22(16)26/h5-8,10-12,15,23-24H,9H2,1-4H3/b7-5- 2-[(6Z)-2,9-dimethyldeca-2,6,8-trien-5-yl]-5,8-dihydroxynaphthalene-1,4-dione 352.17 5318957 BXGC0029919 Villoside C16H26O8 PLSSBWGEYMENGJ-JDFPGYRSSA-N OC[C@H]1O[C@H](OCC2COC(=O)C3C2CCC3C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O8/c1-7-2-3-9-8(5-22-15(21)11(7)9)6-23-16-14(20)13(19)12(18)10(4-17)24-16/h7-14,16-20H,2-6H2,1H3/t7?,8?,9?,10-,11?,12-,13+,14-,16+/m1/s1 7-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one 346.16 11968303 BXGC0029920 FT-0603431 C30H48O4 YKOPWPOFWMYZJZ-QQJPSCSVSA-N O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]2(C)CC[C@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@@H]2[C@@]1(CCC(C2)(C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,23-,27+,28-,29-,30-/m1/s1 472.36 131705735 BXGC0029921 n.a C14H10O6 VGVSRIHLEXTDBG-UHFFFAOYSA-N OC(=O)c1ccc(c(c1)c1cc(ccc1O)C(=O)O)O InChI=1S/C14H10O6/c15-11-3-1-7(13(17)18)5-9(11)10-6-8(14(19)20)2-4-12(10)16/h1-6,15-16H,(H,17,18)(H,19,20) 3-(5-carboxy-2-hydroxyphenyl)-4-hydroxybenzoic acid 274.05 76328834 CHEMBL3120497 BXGC0029922 n.a C36H58O8 JCVIOCMCCZXZNF-WRDKOCKXSA-N CC(=O)O[C@@H]1[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](O)C[C@]3([C@H]4C[C@@H]([C@@H]3[C@@H](CCC(=C)C(C)C)C)O)C)C2)C)O[C@H]([C@H]([C@H]1O)O)C InChI=1S/C36H58O8/c1-18(2)19(3)9-10-20(4)29-27(38)16-26-25-12-11-23-15-24(13-14-35(23,7)30(25)28(39)17-36(26,29)8)44-34-33(43-22(6)37)32(41)31(40)21(5)42-34/h11,18,20-21,24-34,38-41H,3,9-10,12-17H2,1-2,4-8H3/t20-,21+,24+,25+,26+,27+,28-,29+,30-,31-,32-,33 618.41 BXGC0029923 African-5-ene C15H24 FCQGZOYPTSMOOM-OGOZRWHJSA-N CC1CCC2C1=CC(C)(C)C[C@@H]1[C@@]2(C)C1 InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h9-11,13H,5-8H2,1-4H3/t10?,11-,13?,15+/m0/s1 (1aR,7bR)-3,3,5,7b-tetramethyl-1a,2,5,6,7,7a-hexahydro-1H-cyclopropa[e]azulene 204.19 91750055 BXGC0029924 24-Hydroxyursolic Acid C30H48O4 NZCULBURCGAPSF-OQCQIIONSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27-,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 472.36 44568920 50253075 CHEMBL522373 BXGC0029925 (+)-6-hydroxycrinamine C17H19NO5 ZSTPNQLNQBRLQF-KTZSIVBYSA-N CO[C@H]1C=C[C@@]23[C@H](C1)N(C[C@H]2O)C(c1c3cc2OCOc2c1)O InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14-,15+,16?,17+/m0/s1 317.13 44559503 CHEMBL512669 BXGC0029926 1,3-dihydroxy-5,6-dimethoxy-9H-xanthen-9-one C15H12O6 PNEJNKFUCFUNMX-UHFFFAOYSA-N COc1ccc2c(c1OC)oc1c(c2=O)c(O)cc(c1)O InChI=1S/C15H12O6/c1-19-10-4-3-8-13(18)12-9(17)5-7(16)6-11(12)21-14(8)15(10)20-2/h3-6,16-17H,1-2H3 288.06 14077269 BXGC0029927 16beta-Hydroxypseudobufarenogin C24H32O7 DRFYRPZKEHUQPM-FNKUDFEBSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C InChI=1S/C24H32O7/c1-22-8-7-14(25)9-13(22)4-5-15-19(22)20(28)21(29)23(2)18(16(26)10-24(15,23)30)12-3-6-17(27)31-11-12/h3,6,11,13-16,18-19,21,25-26,29-30H,4-5,7-10H2,1-2H3/t13-,14+,15-,16+,18+,19-,21+,22+,23+,24+/m1/s1 5-[(3S,5R,8R,9S,10S,12R,13S,14S,16S,17R)-3,12,14,16-tetrahydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 432.21 46938952 BXGC0029928 n.a C21H18O6 WEELWZNBAZIZRK-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)cco2 InChI=1S/C21H18O6/c1-10(2)4-5-12-17-15(8-13(22)21(12)25-3)27-16-9-14-11(6-7-26-14)19(23)18(16)20(17)24/h4,6-9,22-23H,5H2,1-3H3 366.11 BXGC0029929 n.a C21H20O10 SOSLMHZOJATCCP-XMKCHVMOSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17-,18+,21-/m0/s1 432.11 BXGC0029930 n.a C32H34O8 XNIZIBPYBUCVEU-NNCUJPMWSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(/C(=O)O)\C)C5=O)(C)C)C(=O)c2c(c2c1O[C@H](C)C=C2)O)C InChI=1S/C32H34O8/c1-15(2)7-9-20-26-19(10-8-17(4)38-26)24(33)23-25(34)21-13-18-14-22-30(5,6)40-31(28(18)35,12-11-16(3)29(36)37)32(21,22)39-27(20)23/h7-8,10-11,13,17-18,22,33H,9,12,14H2,1-6H3,(H,36,37)/b16-11+/t17-,18-,22+,31+,32-/m1/s1 546.23 BXGC0029931 rutoside C27H30O16 IKGXIBQEEMLURG-BKUODXTLSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 46936193 BXGC0029932 n.a C20H26O10 WYMLQUXVTATHIE-AGLSRPHKSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@H](O)[C@@H]([C@]3(O[C@@H]4O)C)O)O)O)C)O InChI=1S/C20H26O10/c1-6-4-8(21)12(23)17(2)7(6)5-9-19-11(17)10(22)13(24)18(3,30-16(19)27)20(19,28)14(25)15(26)29-9/h4,7,9-14,16,22-25,27-28H,5H2,1-3H3/t7-,9+,10+,11+,12+,13-,14-,16-,17-,18+,19+,20+/m0/s1 426.15 11304852 BXGC0029933 n.a C31H41N5O4 JQYYNHYNXWPSEG-JTKYEKAPSA-N CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=N[C@@]1(O[C@@]2(N(C1=O)[C@H](CN1[C@H]2CCC1)C(C)C)O)C(C)C)O InChI=1S/C31H41N5O4/c1-17(2)25-16-35-11-7-10-26(35)31(39)36(25)29(38)30(40-31,18(3)4)33-28(37)20-12-22-21-8-6-9-23-27(21)19(14-32-23)13-24(22)34(5)15-20/h6,8-9,12,14,17-18,20,24-26,32,39H,7,10-11,13,15-16H2,1-5H3,(H,33,37)/t20-,24-,25-,26+,30-,31+/m1/s1 547.32 16219301 BXGC0029934 Atractylenolide I C15H18O2 ZTVSGQPHMUYCRS-DOMZBBRYSA-N C=C1CCC[C@@]2([C@@H]1CC1=C(C)C(=O)OC1=C2)C InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m1/s1 (4aR,8aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one 230.13 11368212 BXGC0029935 kurarinone C26H30O6 LTTQKYMNTNISSZ-MWTRTKDXSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1 (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 438.2 11982640 BXGC0029936 1alpha,2alpha-[Isopropylidenebis(oxy)]-5alpha-cycloarta-24-ene-3beta-ol C33H54O3 DYIJRGIOLKMBCR-WHHLIWQDSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@H]1OC(O[C@H]1[C@@H](C2(C)C)O)(C)C)C)C)C InChI=1S/C33H54O3/c1-20(2)11-10-12-21(3)22-15-16-31(9)24-14-13-23-28(4,5)26(34)25-27(36-29(6,7)35-25)33(23)19-32(24,33)18-17-30(22,31)8/h11,21-27,34H,10,12-19H2,1-9H3/t21-,22-,23+,24+,25+,26+,27+,30-,31+,32+,33-/m1/s1 498.41 101574638 BXGC0029937 Taxuspine U C28H40O11 NWGSLLPHAJKKFO-YOPKOQAISA-N OCC1=C[C@H](O)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1OC(=O)C)O)\C)/OC(=O)C)OC(=O)C)C InChI=1S/C28H40O11/c1-13-21(34)11-24(37-16(4)31)19(12-29)9-22(35)20-10-23(36-15(3)30)14(2)25(28(20,7)8)27(39-18(6)33)26(13)38-17(5)32/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9?,26-13-/t20-,21-,22-,23-,24-,27+/m0/s1 [(1R,2S,5S,7S,8Z,10R,13S)-5,9,10-triacetyloxy-2,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate 552.26 6326133 BXGC0029938 (+)-Abscisic Acid C15H20O4 JLIDBLDQVAYHNE-YKALOCIXSA-N OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid 264.14 5280896 A8S CHEMBL288040 BXGC0029939 Gleditsioside G C94H148O42 WVBXWJCUZCNMLV-XHMKULGMSA-N OC/C(=C\CCC(C=C)(O)C)/C(=O)O[C@H]1[C@@H](OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([ InChI=1S/C94H148O42/c1-15-89(10,117)25-17-19-41(3)76(114)131-75-72(130-77(115)44(34-95)20-18-26-90(11,118)16-2)56(100)42(4)125-84(75)124-40-52-61(105)63(107)74(135-81-68(112)64(108)70(43(5)126-81)132-80-69(113)71(50(99)38-121-80)133-78-65(109)57(101)47(96 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-die 1948.94 10558536 BXGC0029940 4-Hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexene-1-carbaldehyde C10H14O3 PNYLZZYIHSNTOD-UHFFFAOYSA-N O=CC1=C(C)C(=O)C(CC1(C)C)O InChI=1S/C10H14O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h5,8,12H,4H2,1-3H3 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexene-1-carbaldehyde 182.09 15715949 BXGC0029941 alpha,beta-Dihydro-3,5,4'-trihydroxy-5'-isopentenylstilbene C19H22O3 MOQQOXAPDNATKL-UHFFFAOYSA-N CC(=CCc1cc(CCc2cc(O)cc(c2)O)ccc1O)C InChI=1S/C19H22O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3,6,8-12,20-22H,4-5,7H2,1-2H3 5-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethyl]benzene-1,3-diol 298.16 10990178 CHEMBL465165 BXGC0029942 n.a C23H24O12 PVZIBZZGLSJVOB-MQEWLLHDSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-12-4-3-9(5-13(12)32-2)22-20(29)18(27)16-11(25)6-10(7-14(16)34-22)33-23-21(30)19(28)17(26)15(8-24)35-23/h3-7,15,17,19,21,23-26,28-30H,8H2,1-2H3/t15-,17-,19+,21-,23-/m1/s1 492.13 BXGC0029943 Phaseolin C20H18O4 LWTDZKXXJRRKDG-KXBFYZLASA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 322.12 91572 50317438 CHEMBL448350 BXGC0029944 Populnin 3-O-rhamnopyranoside C27H30O15 MBLYALXOUBKFNE-SOABXMLTSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)42-25-19(33)16-13(30)6-12(39-27-23(37)21(35)18(32)15(8-28)41-27)7-14(16)40-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 594.16 90795788 BXGC0029945 threitol C4H10O4 UNXHWFMMPAWVPI-QWWZWVQMSA-N OC[C@H]([C@@H](CO)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 (2R,3R)-butane-1,2,3,4-tetrol 122.06 169019 3VB BXGC0029946 n.a C37H46O8 HCPYBGDUUHWAPM-SKMAVYCASA-N CC/C=C\C/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C37H46O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h7-8,10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6,9,15,18,21-22H2,1-5H3/b8-7-,11-10-/t24-,27+,2 618.32 71712508 CHEMBL2375487 BXGC0029947 n.a C19H21NO4 WGBOKYJTQKZKKN-OAHLLOKOSA-N COc1cc2CCN([C@@H](c2cc1O)Cc1ccc2c(c1)OCO2)C InChI=1S/C19H21NO4/c1-20-6-5-13-9-18(22-2)16(21)10-14(13)15(20)7-12-3-4-17-19(8-12)24-11-23-17/h3-4,8-10,15,21H,5-7,11H2,1-2H3/t15-/m1/s1 327.15 BXGC0029948 n.a C26H28O17 MMKMIFKDPPAMLJ-YYVMKJOASA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O17/c27-5-14-18(35)20(37)24(43-25-21(38)17(34)12(32)6-39-25)26(41-14)42-23-19(36)15-9(29)3-8(28)4-13(15)40-22(23)7-1-10(30)16(33)11(31)2-7/h1-4,12,14,17-18,20-21,24-35,37-38H,5-6H2/t12-,14-,17+,18-,20+,21-,24-,25-,26+/m1/s1 612.13 BXGC0029949 Atisine C22H33NO2 KWVIBDAKHDJCNY-LHCLZMBSSA-N C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@@H](C2)[C@@]12CCC[C@]([C@H]2CC3)(CN2C1OCC2)C InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1 343.25 441709 BXGC0029950 Marchantin K C30H28O6 SXTGHJPQOPMJBE-UHFFFAOYSA-N CCOC1Cc2cccc(c2)Oc2c(cccc2O)CCc2ccc(Oc3cc1cc(c3O)O)cc2 InChI=1S/C30H28O6/c1-2-34-27-16-20-5-3-7-24(15-20)36-30-21(6-4-8-25(30)31)12-9-19-10-13-23(14-11-19)35-28-18-22(27)17-26(32)29(28)33/h3-8,10-11,13-15,17-18,27,31-33H,2,9,12,16H2,1H3 484.19 5319276 BXGC0029951 Bebeerine C36H38N2O6 NGZXDRGWBULKFA-UHFFFAOYSA-N COc1cc2CCN(C3c2cc1Oc1cc(ccc1O)CC1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3 594.27 626931 BXGC0029952 Mezzettiaside 2 C40H66O18 SXBDWFAPSSAIPL-QBWWOGMWSA-N CCCCCC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)OC(=O)C)OC(=O)C)O)OCCCCCCCC InChI=1S/C40H66O18/c1-10-12-14-15-16-18-20-48-38-30(47)34(32(22(4)49-38)56-28(45)19-17-13-11-2)57-40-37(55-27(9)44)36(33(23(5)51-40)53-25(7)42)58-39-35(54-26(8)43)29(46)31(21(3)50-39)52-24(6)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22-,23-,29+,30+,31-,32 [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate 834.42 10102009 CHEMBL452206 BXGC0029953 n.a C11H19NO6 WEWBWVMTOYUPHH-UDWHLRJGSA-N OC[C@H]1OC(O[C@@](C#N)(CC)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10?,11-/m1/s1 (2R)-2-methyl-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile 261.12 BXGC0029954 n.a C25H34O6 GNUFDZISEWLEOG-WNLUJWOHSA-N C/C=C(\C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)/C(=C\C)/C)C1=C(C)C(=O)O[C@@H]1C2)/C InChI=1S/C25H34O6/c1-8-13(3)22(26)29-18-11-10-17-12-19-20(15(5)24(28)30-19)21(25(17,7)16(18)6)31-23(27)14(4)9-2/h8-9,16-19,21H,10-12H2,1-7H3/b13-8-,14-9-/t16-,17+,18-,19+,21+,25+/m0/s1 [(4S,4aS,5R,6S,8aR,9aR)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate 430.24 10455374 BXGC0029955 stephanine C19H19NO3 UEAPAHNNFSZHMW-CQSZACIVSA-N COc1cccc2c1C[C@H]1N(C)CCc3c1c2c1OCOc1c3 InChI=1S/C19H19NO3/c1-20-7-6-11-8-16-19(23-10-22-16)18-12-4-3-5-15(21-2)13(12)9-14(20)17(11)18/h3-5,8,14H,6-7,9-10H2,1-2H3/t14-/m1/s1 309.14 160501 50306887 CHEMBL601020 BXGC0029956 n.a C30H50O2 VKFYBVXBUHHZMW-HXWWIQRWSA-N OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)CC(CC3)(C)C)C InChI=1S/C30H50O2/c1-25(2)14-15-27(5)16-17-30(19-31)20(21(27)18-25)8-9-23-28(6)12-11-24(32)26(3,4)22(28)10-13-29(23,30)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24+,27+,28-,29+,30-/m0/s1 442.38 BXGC0029957 n.a C19H29NO4 IAIIJNHQMKXPHL-HYXRZFGTSA-N COC(=O)C[C@H]1N(C)[C@H]2[C@]3([C@@H]1CC[C@H]3[C@@H]1[C@@H]([C@H]2OC1=O)C(C)C)C InChI=1S/C19H29NO4/c1-9(2)14-15-11-7-6-10-12(8-13(21)23-5)20(4)17(19(10,11)3)16(14)24-18(15)22/h9-12,14-17H,6-8H2,1-5H3/t10-,11+,12-,14+,15-,16-,17-,19+/m1/s1 335.21 BXGC0029958 1,3-Dielaidin C39H72O5 DRAWQKGUORNASA-XPWSMXQVSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)O InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17+,20-18+ [2-hydroxy-3-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate 620.54 5316908 BXGC0029959 Licoagrodin C45H44O9 IUNNUKJWKPJUCQ-CTZJLRLMSA-N CC(=CCc1cc(ccc1O)[C@@]12Oc3cc(O)c(cc3C(=O)[C@H]2[C@@H]2[C@]3(O1)C(Oc1c2ccc(c1)O)Oc1c3ccc(c1CC=C(C)C)O)CC=C(C)C)C InChI=1S/C45H44O9/c1-23(2)7-10-26-19-28(12-17-34(26)47)45-40(41(50)32-20-27(11-8-24(3)4)36(49)22-38(32)53-45)39-31-15-13-29(46)21-37(31)51-43-44(39,54-45)33-16-18-35(48)30(42(33)52-43)14-9-25(5)6/h7-9,12-13,15-22,39-40,43,46-49H,10-11,14H2,1-6H3/t39-,40-, 728.3 5318992 BXGC0029960 beta-fenchene C12H20 CJJCDFKNRQRNMW-UHFFFAOYSA-N C=C1C2CC(C1(C)C)C(C2)(C)C InChI=1S/C12H20/c1-8-9-6-10(12(8,4)5)11(2,3)7-9/h9-10H,1,6-7H2,2-5H3 3,3,5,5-tetramethyl-2-methylidenebicyclo[2.2.1]heptane 164.16 46173196 BXGC0029961 17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol C28H48O PRKPDIRLXGMLSU-BQYQJAHWSA-N OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(/C=C/C(C(C)C)C)C)C)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-26,29H,9-17H2,1-6H3/b8-7+ 17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 5364671 BXGC0029962 (-)-9'-O-(Alpha-L-Rhamnopyranosyl)Lyoniresinol C28H38O12 MVVPJSSIOPWZBQ-ONDOEPAXSA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C28H38O12/c1-12-22(30)25(33)26(34)28(40-12)39-11-16-15(10-29)6-13-7-19(37-4)24(32)27(38-5)21(13)20(16)14-8-17(35-2)23(31)18(9-14)36-3/h7-9,12,15-16,20,22,25-26,28-34H,6,10-11H2,1-5H3/t12-,15-,16-,20+,22-,25+,26+,28+/m0/s1 (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol 566.24 71477642 CHEMBL3581702 BXGC0029963 4-Isopropyldicyclohexylmethane C16H30 LHWJKUKEUOFSME-UHFFFAOYSA-N CC(C1CCC(CC1)CC1CCCCC1)C InChI=1S/C16H30/c1-13(2)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h13-16H,3-12H2,1-2H3 1-(cyclohexylmethyl)-4-propan-2-ylcyclohexane 222.23 41262 BXGC0029964 (3R)-3-Isobutyl-3-(beta-D-glucopyranosyloxy)butanedioic acid 1-[4-(beta-D-glucopyranosyloxy)benzyl] ester C27H40O16 IUPYGWJEIVSSTJ-JOOANJHQSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@](C(=O)O)(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H40O16/c1-12(2)7-27(26(37)38,43-25-23(36)21(34)19(32)16(10-29)42-25)8-17(30)39-11-13-3-5-14(6-4-13)40-24-22(35)20(33)18(31)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,31-36H,7-11H2,1-2H3,(H,37,38)/t15-,16-,18-,19-,20+,21+,22-,23-,24-,25+,27-/m1/s1 (2R)-4-methyl-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid 620.23 24879012 CHEMBL459494 BXGC0029965 Scabioside F C57H92O24 AWUAYTOCDMTLDA-YJEPHYKHSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@H](C([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C57H92O24/c1-24-34(60)45(80-47-40(66)35(61)27(59)21-72-47)44(70)50(75-24)78-30-23-74-48(42(68)38(30)64)81-51(71)57-17-15-52(2,3)19-26(57)25-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-56(32,8)55(25,7)16-18-57)79-46-41(67)37(63)29(22-73-46)77-49-43(6 [(2R,3R,4R,5R)-5-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]o 1160.6 6325981 BXGC0029966 2-Methoxy-4-[(S)-2-(2,6-dimethoxy-4-allylphenoxy)propyl]phenol C21H26O5 ASBSHOMCYZRGRD-AWEZNQCLSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@H](Cc1ccc(c(c1)OC)O)C InChI=1S/C21H26O5/c1-6-7-15-12-19(24-4)21(20(13-15)25-5)26-14(2)10-16-8-9-17(22)18(11-16)23-3/h6,8-9,11-14,22H,1,7,10H2,2-5H3/t14-/m0/s1 4-[(2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl]-2-methoxyphenol 358.18 101682250 BXGC0029967 sinigrin C10H17NO9S2.K QKFAFSGJTMHRRY-AVHZNCSWSA-M C=CC/C(=N/OS(=O)(=O)[O-])/SC1OC(CO)C(C(C1O)O)O.[K+] InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6-; potassium;[(Z)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate 358.03 23712637 BXGC0029968 isoliquiritin apioside C26H30O13 VMMVZVPAYFZNBM-KVFWHIKKSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1 (E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one 550.17 6442433 BXGC0029969 n.a C21H20O12 GXPTVXHTZZVLMQ-GCGJSEPQSA-N O=c1cc(O)c2c(c1)oc(c(c2)CO[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C21H20O12/c22-9-4-11(23)10-1-8(6-31-21-18(29)16(27)17(28)20(30)33-21)19(32-14(10)5-9)7-2-12(24)15(26)13(25)3-7/h1-5,16-18,20-21,23-30H,6H2/t16-,17-,18+,20-,21+/m0/s1 464.1 BXGC0029970 Shermilamine E C21H20N4O2S CPRFPOYNQSHGTH-UHFFFAOYSA-N OC1=Nc2c(SC1)c(CCN(=O)(C)C)c1c3c2nccc3c2c([nH]1)cccc2 InChI=1S/C21H20N4O2S/c1-25(2,27)10-8-14-18-17-13(12-5-3-4-6-15(12)23-18)7-9-22-19(17)20-21(14)28-11-16(26)24-20/h3-7,9,23H,8,10-11H2,1-2H3,(H,24,26) 392.13 10691915 BXGC0029971 Tsangane D C15H24O XZULADJUPYURTL-IUODEOHRSA-N CC1=C[C@@H]2C(C)(C)CCC[C@]2(C(=O)CC1)C InChI=1S/C15H24O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12H,5-9H2,1-4H3/t12-,15-/m1/s1 (4aR,9aR)-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one 220.18 10536930 BXGC0029972 n.a C24H38O6 GVDOCINBIYBYHQ-NBBNFIKASA-N CO[C@@H]1OC[C@@H](C1)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2COC(=O)CC(=O)O)C InChI=1S/C24H38O6/c1-16-8-10-24(3)18(15-29-21(27)13-20(25)26)6-5-7-19(24)23(16,2)11-9-17-12-22(28-4)30-14-17/h6,16-17,19,22H,5,7-15H2,1-4H3,(H,25,26)/t16-,17-,19-,22-,23+,24+/m1/s1 422.27 BXGC0029973 (20S)-20,21-Dihydroxy-3beta-(2-O-alpha-L-rhamnopyranosyl-3-O-beta-D-xylopyranosyl-alpha-L-arabinopyranosyloxy)-25-hydroperoxydammara-23-ene-19-al C46H76O18 QBJFMCUJPDPEHH-WUHWWLDCSA-N OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C=O)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)(C/C=C/C(OO)(C)C)O InChI=1S/C46H76O18/c1-23-31(51)33(53)35(55)39(60-23)63-37-36(62-38-34(54)32(52)26(49)19-58-38)27(50)20-59-40(37)61-30-13-18-45(21-47)28(42(30,4)5)12-17-44(7)29(45)10-9-24-25(11-16-43(24,44)6)46(56,22-48)15-8-14-41(2,3)64-57/h8,14,21,23-40,48-57H,9-13,15-2 (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-1,2-dihydroxy-6-methylhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetrame 916.5 101358351 BXGC0029974 n.a C16H22O11 RGTONEMDTVVDMY-CVJRUUBTSA-N C=C[C@H]1[C@@H](OC=C([C@H]1CC(=O)O)C(=O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5-7,9,11-13,15-17,20-22H,1,3-4H2,(H,18,19)(H,23,24)/t6-,7+,9+,11+,12-,13+,15+,16-/m1/s1 390.12 BXGC0029975 Cadala-1(10),3,8-triene C15H22 GHOAKWKHPKLCNK-UHFFFAOYSA-N CC1C=CC2=C(C)C=CC(C2C1)C(C)C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-8,10-11,13,15H,9H2,1-4H3 2,5-dimethyl-8-propan-2-yl-1,2,8,8a-tetrahydronaphthalene 202.17 593889 BXGC0029976 2-(2,4-Dihydroxyphenyl)-5-(E)-Propenylbenzofuran C17H14O3 SDWZWUUOXFFJSA-NSCUHMNNSA-N C/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1O)O InChI=1S/C17H14O3/c1-2-3-11-4-7-16-12(8-11)9-17(20-16)14-6-5-13(18)10-15(14)19/h2-10,18-19H,1H3/b3-2+ 4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]benzene-1,3-diol 266.09 10355545 50391890 CHEMBL2147420 BXGC0029977 6,12-Dihydroxy-11-methoxyabieta-5,8,11,13-tetren-7-one C21H28O4 BHSMLHMTPPELTD-OAQYLSRUSA-N COc1c(O)c(cc2c1[C@@]1(C)CCCC(C1=C(C2=O)O)(C)C)C(C)C InChI=1S/C21H28O4/c1-11(2)12-10-13-14(18(25-6)16(12)23)21(5)9-7-8-20(3,4)19(21)17(24)15(13)22/h10-11,23-24H,7-9H2,1-6H3/t21-/m1/s1 (4aS)-6,10-dihydroxy-5-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one 344.2 101687163 BXGC0029978 n.a C30H48O6 IDQVFXZQPGAVAM-BGATZNTFSA-N OC[C@]1(C)[C@H](O)[C@@H](O)C[C@@]2([C@H]1[C@@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21+,22+,23+,26-,27-,28+,29+,30-/m0/s1 504.35 BXGC0029979 n.a C20H25NO4 PPFOELFAZNRRHY-YWZLYKJASA-N CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCc1c3cc(C(=O)OC)c(c1)OC InChI=1S/C20H25NO4/c1-23-15-5-4-14-7-9-21-8-6-13-10-18(24-2)16(19(22)25-3)11-17(13)20(14,21)12-15/h4,10-11,15H,5-9,12H2,1-3H3/t15-,20-/m0/s1 343.18 BXGC0029980 n.a C20H30O6 ZLLAGKLGRJPYCI-AAQFGDSSSA-N O[C@H]1[C@H](O)[C@@H]2C(C)(C)CCC[C@]2([C@]2([C@@H]1[C@@](C)(O)c1ccoc1[C@@H]2O)C)O InChI=1S/C20H30O6/c1-17(2)7-5-8-20(25)14(17)11(21)12(22)15-18(20,3)16(23)13-10(6-9-26-13)19(15,4)24/h6,9,11-12,14-16,21-25H,5,7-8H2,1-4H3/t11-,12-,14+,15+,16-,18-,19-,20-/m0/s1 366.2 BXGC0029981 Quercetin 3-vicianoside C26H28O16 YNMFDPCLPIMRFD-QDINOSLNSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1ccc(c(c1)O)O InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15?,17-,18+,20?,21?,22?,25-,26-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 596.14 44259139 BXGC0029982 1-Octadecyne C18H34 IYDNQWWOZQLMRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC#C InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1H,4-18H2,2H3 octadec-1-yne 250.27 69425 BXGC0029983 Platycoside F C47H76O20 QIMBOUOMXGXUQK-HQQCROKPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O20/c1-20-29(54)32(57)34(59)38(63-20)65-36-30(55)24(52)17-62-40(36)67-41(61)47-12-11-42(2,3)13-22(47)21-7-8-26-43(4)14-23(51)37(66-39-35(60)33(58)31(56)25(16-48)64-39)46(18-49,19-50)27(43)9-10-44(26,5)45(21,6)15-28(47)53/h7,20,22-40,48-60H, [(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyme 960.49 101048500 BXGC0029984 Viniferol D C42H32O9 QDEHKEFWCRAFDN-MOTQTELBSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@@H]2c3c4[C@@H]1[C@H](c1cc(O)cc(c1)O)[C@H](c4c(cc3O[C@@H]2c1ccc(cc1)O)O)c1ccc(cc1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42-/m1/s1 680.2 71307315 BXGC0029985 n.a C41H26O26 UDYKDZHZAKSYCO-RBOXVMQTSA-N O=C1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 934.07 BXGC0029986 ligustroflavone C33H40O18 NULBHTHMVOCGOE-ZBCCAYPVSA-N Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)cc(c2c(=O)c1)O InChI=1S/C33H40O18/c1-11-22(37)25(40)28(43)31(46-11)45-10-20-24(39)27(42)30(51-32-29(44)26(41)23(38)12(2)47-32)33(50-20)48-15-7-16(35)21-17(36)9-18(49-19(21)8-15)13-3-5-14(34)6-4-13/h3-9,11-12,20,22-35,37-44H,10H2,1-2H3/t11-,12-,20+,22-,23-,24+,25+,26+,27 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 724.22 10417462 BXGC0029987 Arillatose B C22H30O14 XMBZZLUIFFOAHR-WVUOLQOHSA-N OCC1OC(C(C1O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)25)3-5-15(26)33-8-14-16(27)18(29)19(30)21(34-14)36-22(9-24)20(31)17(28)13(7-23)35-22/h2-6,13-14,16-21,23-25,27-31H,7-9H2,1H3/b5-3+/t13?,14-,16-,17?,18+,19-,20?,21-,22?/m1/s1 [(2R,3S,4S,5R,6R)-6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 518.16 44202132 CHEMBL1727773 BXGC0029988 n.a C20H26O6 KJJWPGMBKPQMMD-ZQWFNILGSA-N OC/C=C(/C(=O)OC/C/1=C\[C@@H](O)[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)\C InChI=1S/C20H26O6/c1-12-5-4-6-15(11-25-19(23)13(2)7-8-21)10-16(22)18-14(3)20(24)26-17(18)9-12/h5,7,10,16-18,21-22H,3-4,6,8-9,11H2,1-2H3/b12-5+,13-7+,15-10-/t16-,17+,18+/m1/s1 362.17 BXGC0029989 cinnamyl isovalerate C14H18O2 FOCMOGKCPPTERB-RMKNXTFCSA-N CC(CC(=O)OC/C=C/c1ccccc1)C InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6+ [(E)-3-phenylprop-2-enyl] 3-methylbutanoate 218.13 5355855 CHEMBL4162391 BXGC0029990 Erinoside C16H20O11 KBSHFBMEJDATRW-UJWGOUDUSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2=C(CC3)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h4-5,8,10-12,15-20H,1-3H2,(H,21,22)(H,23,24)/t5?,8-,10-,11+,12-,15+,16+/m1/s1 (1S)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid 388.1 101743543 BXGC0029991 n.a C24H29ClO9 STNIKXNUVOXCEH-JUACDXSSSA-N CC(=O)O[C@H]1[C@@H]2[C@](C)(C=CC(=O)[C@@]2(C)O)[C@H](/C=C\C(=C)[C@@H]([C@H]2[C@@]1(O)[C@@H](C)C(=O)O2)Cl)OC(=O)C InChI=1S/C24H29ClO9/c1-11-7-8-16(32-13(3)26)22(5)10-9-15(28)23(6,30)18(22)20(33-14(4)27)24(31)12(2)21(29)34-19(24)17(11)25/h7-10,12,16-20,30-31H,1H2,2-6H3/b8-7-/t12-,16-,17-,18+,19-,20-,22+,23+,24-/m0/s1 496.15 BXGC0029992 6-Geranyl-5,7-Dihydroxy-3',4'-Dimethoxyflavanone C27H32O6 XMWZSFFOJPSCLZ-VAPFXODJSA-N COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C27H32O6/c1-16(2)7-6-8-17(3)9-11-19-20(28)14-25-26(27(19)30)21(29)15-23(33-25)18-10-12-22(31-4)24(13-18)32-5/h7,9-10,12-14,23,28,30H,6,8,11,15H2,1-5H3/b17-9+/t23-/m0/s1 (2S)-2-(3,4-dimethoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 452.22 24854121 CHEMBL3581355 BXGC0029993 (1S,2S)-1-Methyl-2-isopropenyl-6-isopropyl-1,2,3,4-tetrahydronaphthalene-1-propanoic acid methyl ester C21H30O2 UWAOFNCBECRACO-RXVVDRJESA-N COC(=O)CC[C@@]1(C)[C@@H](CCc2c1ccc(c2)C(C)C)C(=C)C InChI=1S/C21H30O2/c1-14(2)16-7-10-19-17(13-16)8-9-18(15(3)4)21(19,5)12-11-20(22)23-6/h7,10,13-14,18H,3,8-9,11-12H2,1-2,4-6H3/t18-,21-/m0/s1 methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate 314.22 25243666 CHEMBL559511 BXGC0029994 2,3,4-trimethyl-5-phenyl-oxazolidine C12H17NO HHPJDYZRNRHFBT-UMNHJUIQSA-N CN1[C@@H](C)O[C@@H]([C@@H]1C)c1ccccc1 InChI=1S/C12H17NO/c1-9-12(14-10(2)13(9)3)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t9-,10+,12-/m0/s1 191.13 131883139 BXGC0029995 Retinyl Acetate C22H32O2 QGNJRVVDBSJHIZ-QHLGVNSISA-N CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+ [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate 328.24 638034 50442911 CHEMBL486193 BXGC0029996 2,4,6-Trimethyl-1,3,6-heptatriene C10H16 ZHGQAJFRWAXWEK-UHFFFAOYSA-N CC(=C)CC(=CC(=C)C)C InChI=1S/C10H16/c1-8(2)6-10(5)7-9(3)4/h6H,1,3,7H2,2,4-5H3 2,4,6-trimethylhepta-1,3,6-triene 136.13 291990 BXGC0029997 2E,4E-Octadienyl acetate C10H16O2 YAXSGIATFVJGNN-BSWSSELBSA-N CCC/C=C/C=C/COC(=O)C InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h5-8H,3-4,9H2,1-2H3/b6-5+,8-7+ [(2E,4E)-octa-2,4-dienyl] acetate 168.12 5363495 BXGC0029998 n.a C17H30O QKWIFEQLRBYFGJ-DLBZAZTESA-N CCCCCC=CC[C@H]1O[C@H]1CCCCCC=C InChI=1S/C17H30O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4,11,13,16-17H,2-3,5-10,12,14-15H2,1H3/t16-,17+/m0/s1 250.23 BXGC0029999 Isorhamnetin-3-O-rutinoside C28H32O16 UIDGLYUNOUKLBM-ZJNQJRHWSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@H](C2O)O)O)[C@H]([C@H](C1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21+,22+,23?,24?,27+,28-/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 45933931 BXGC0030000 n.a C20H34BrClO2 ZHHBAIGVXXOKRJ-XDKCKUNGSA-N ClC[C@@H]1O[C@@]2(C)CC[C@H]3[C@@]([C@@H]2CC[C@]1(C)O)(C)CC[C@H](C3(C)C)Br InChI=1S/C20H34BrClO2/c1-17(2)13-7-11-20(5)14(18(13,3)9-8-15(17)21)6-10-19(4,23)16(12-22)24-20/h13-16,23H,6-12H2,1-5H3/t13-,14+,15-,16+,18-,19+,20+/m1/s1 420.14 BXGC0030001 Phenylpropanolamine C9H13NO DLNKOYKMWOXYQA-VXNVDRBHSA-N O[C@@H](c1ccccc1)[C@H](N)C InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1 (1S,2R)-2-amino-1-phenylpropan-1-ol 151.1 26934 50405613 CHEMBL2092846 BXGC0030002 n.a C20H26O4 YCQMGTFAKICNOS-HDVUXBQQSA-N O=C1O[C@H]2C(=C1C)C(=O)[C@]1([C@@H](C2)[C@]2(C)CC[C@H]3[C@]([C@H]2CC1)(C)C3)O InChI=1S/C20H26O4/c1-10-15-12(24-17(10)22)8-14-18(2)6-4-11-9-19(11,3)13(18)5-7-20(14,23)16(15)21/h11-14,23H,4-9H2,1-3H3/t11-,12-,13+,14+,18-,19+,20+/m1/s1 330.18 44233196 BXGC0030003 Glucoiberverin C11H21NO9S3 ZCZCVJVUJGULMO-IIPHORNXSA-M CSCCC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 [(Z)-[4-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate 406.03 20843347 BXGC0030004 Glucoiberverin C11H21NO9S3 ZCZCVJVUJGULMO-IIPHORNXSA-N CSCCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-4-methylsulfanyl-N-sulfooxybutanimidothioate 407.04 5748606 BXGC0030005 Cinnamolide C15H22O2 UMUMRNRVJNFLPT-SLEUVZQESA-N O=C1OC[C@H]2C1=CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5,11-12H,4,6-9H2,1-3H3/t11-,12-,15+/m0/s1 (5aS,9aS,9bR)-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one 234.16 12303261 CHEMBL218666 BXGC0030006 n.a C33H45NO6 WLZGQXZRYWLRFN-PFZZMRPGSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)/C=C/c2ccccc2)[C@H](C1)OC)O)OC InChI=1S/C33H45NO6/c1-5-34-18-31(19-37-2)14-13-26(39-4)33-22-15-21-24(38-3)17-32(36,23(30(33)34)16-25(31)33)28(22)29(21)40-27(35)12-11-20-9-7-6-8-10-20/h6-12,21-26,28-30,36H,5,13-19H2,1-4H3/b12-11+/t21-,22-,23+,24+,25-,26+,28-,29+,30-,31+,32+,33-/m1/s1 551.32 BXGC0030007 faurinone C15H26O SSCVGFQOFLDIGI-ZQDZILKHSA-N CC(=O)[C@H]1[C@@H](CC[C@@]2([C@H]1CCC2)C)C(C)C InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-13(15)14(12)11(3)16/h10,12-14H,5-9H2,1-4H3/t12-,13-,14-,15+/m0/s1 1-[(3aS,4S,5S,7aR)-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone 222.2 102577163 BXGC0030008 n.a C38H55Cl3N2O8 PXEFELGJKKNAPC-ZFMUTVERSA-N ClCCCC[C@@H]1CCCC[C@H](C)[C@@H](OC(=N)O)c2cc(O)c(c(c2)O)[C@@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)OC(=N)O)C)CCCC(Cl)Cl InChI=1S/C38H55Cl3N2O8/c1-22-10-3-5-12-24(14-7-8-17-39)33-28(44)18-26(19-29(33)45)35(50-37(42)48)23(2)11-4-6-13-25(15-9-16-32(40)41)34-30(46)20-27(21-31(34)47)36(22)51-38(43)49/h18-25,32,35-36,44-47H,3-17H2,1-2H3,(H2,42,48)(H2,43,49)/t22-,23-,24-,25-,35+, 772.3 BXGC0030009 Centelloside D C42H68O16 ZYWQVWWCWIVAEF-WZLWCHHLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)C[C@@H](O)[C@@H]5[C@]6(C)C[C@H]([C@@H]([C@@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O16/c1-37(2)9-11-42(36(54)58-35-31(52)29(50)27(48)24(57-35)17-55-34-30(51)28(49)26(47)23(16-43)56-34)12-10-40(5)19(20(42)13-37)7-8-25-38(3)14-22(46)33(53)39(4,18-44)32(38)21(45)15-41(25,40)6/h7,20-35,43-53H,8-18H2,1-6H3/t20-,21+,22+,23+,24+ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,1 828.45 56964357 BXGC0030010 Michler's Ketone C17H20N2O VVBLNCFGVYUYGU-UHFFFAOYSA-N CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 bis[4-(dimethylamino)phenyl]methanone 268.16 7031 CHEMBL15137 BXGC0030011 Glabredelphinine C22H33NO6 DTGBDZOZFYXFTM-YALHGABZSA-N CCN1C[C@]2(C)C=CC(C34C1C(O)([C@H]([C@H]23)O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C22H33NO6/c1-4-23-9-19(2)6-5-13(24)21-11-7-10-12(29-3)8-20(27,14(11)15(10)25)22(28,18(21)23)17(26)16(19)21/h5-6,10-18,24-28H,4,7-9H2,1-3H3/t10-,11-,12+,13?,14-,15+,16-,17+,18?,19+,20-,21?,22?/m1/s1 407.23 24883831 BXGC0030012 3''-O-Demethylmanassantin B C40H46O11 XERBFZDXUVVXOL-NPIUFYBCSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)O)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C InChI=1S/C40H46O11/c1-21-22(2)40(28-11-15-33(35(19-28)46-7)50-24(4)38(43)26-9-13-31-36(17-26)48-20-47-31)51-39(21)27-10-14-32(34(18-27)45-6)49-23(3)37(42)25-8-12-30(44-5)29(41)16-25/h8-19,21-24,37-43H,20H2,1-7H3/t21-,22-,23-,24-,37+,38+,39+,40+/m1/s1 5-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol 702.3 73890953 CHEMBL3105549 BXGC0030013 n.a C15H23BrO2 WYSLNCUJDAJWAT-ZIRXLCMSSA-N C=C[C@](C/C=C/1\[C@H](C)C(=O)C[C@@H](C1(C)C)Br)(O)C InChI=1S/C15H23BrO2/c1-6-15(5,18)8-7-11-10(2)12(17)9-13(16)14(11,3)4/h6-7,10,13,18H,1,8-9H2,2-5H3/b11-7+/t10-,13-,15+/m0/s1 314.09 BXGC0030014 Camphenone, 6- C10H14O UUCKREHWRIGQNG-UHFFFAOYSA-N O=C1CC2CC1C(=C)C2(C)C InChI=1S/C10H14O/c1-6-8-4-7(5-9(8)11)10(6,2)3/h7-8H,1,4-5H2,2-3H3 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptan-5-one 150.1 185753 BXGC0030015 n.a C19H30O3 IXECWNGCZFMRBF-KJORRYHKSA-N O[C@@H]1CCC[C@]2([C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H30O3/c1-18-9-3-4-14(20)13(18)6-5-11-12-7-8-16(22)19(12,2)10-15(21)17(11)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12-,13-,14+,16-,17+,18-,19-/m0/s1 306.22 BXGC0030016 Flemichapparin A C20H18O4 HZEJNIAQUFJSBF-CMDGGOBGSA-N O=C(c1cc(O)c2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1 InChI=1S/C20H18O4/c1-20(2)11-10-14-18(23)15(12-17(22)19(14)24-20)16(21)9-8-13-6-4-3-5-7-13/h3-12,22-23H,1-2H3/b9-8+ (E)-1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one 322.12 11110066 BXGC0030017 (3R)-1-Oxo-3-methyl-8-hydroxy-3,4-dihydro-1H-2-benzopyran-5-carboxylic acid C11H10O5 QRLBIKRXEQOMSF-RXMQYKEDSA-N C[C@H]1OC(=O)c2c(C1)c(ccc2O)C(=O)O InChI=1S/C11H10O5/c1-5-4-7-6(10(13)14)2-3-8(12)9(7)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/t5-/m1/s1 (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylic acid 222.05 25769005 BXGC0030018 n.a C17H20O VNZGFKQARLEAQK-ZVHWMEOJSA-N C=CCCCC/C=C/C=C/C#CC#C/C=C\CO InChI=1S/C17H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2,7-10,15-16,18H,1,3-6,17H2/b8-7+,10-9+,16-15- 240.15 BXGC0030019 Inulopentaose C30H52O26 ILMMPLBDVIYZLX-HHBKBXNDSA-N OC[C@H]([C@H]([C@@H](C(=O)CO[C@]1(CO[C@]2(CO[C@]3(CO[C@]4(CO)O[C@@H]([C@H]([C@@H]4O)O)CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O)O)O InChI=1S/C30H52O26/c31-1-11(37)17(39)18(40)12(38)6-49-28(24(46)20(42)14(3-33)54-28)8-51-30(26(48)22(44)16(5-35)56-30)10-52-29(25(47)21(43)15(4-34)55-29)9-50-27(7-36)23(45)19(41)13(2-32)53-27/h11,13-26,31-37,39-48H,1-10H2/t11-,13-,14-,15-,16-,17-,18-,19-,2 (3S,4R,5R)-1-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-di 828.27 101110146 BXGC0030020 cadina-4,10(15)-dien-3-one C15H22O QUTSKAAVYUOEQA-MGPQQGTHSA-N C=C1CC[C@@H]([C@@H]2[C@@H]1CC(=O)C(=C2)C)C(C)C InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12-14H,3,5-6,8H2,1-2,4H3/t12-,13-,14-/m1/s1 (4aS,5R,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one 218.17 56842265 BXGC0030021 n.a C30H52O5 LICDBSWLYVFNPL-JQXQNXPBSA-N CC(=CCC[C@@]([C@@H]1CC[C@](O1)(C)[C@@H]1CC[C@@H](O1)[C@]1(C)CC[C@@H](O1)[C@](CCC=C(C)C)(O)C)(O)C)C InChI=1S/C30H52O5/c1-21(2)11-9-17-27(5,31)23-15-19-29(7,34-23)25-13-14-26(33-25)30(8)20-16-24(35-30)28(6,32)18-10-12-22(3)4/h11-12,23-26,31-32H,9-10,13-20H2,1-8H3/t23-,24+,25-,26+,27-,28-,29+,30-/m0/s1 492.38 BXGC0030022 (2E,7S,10E,12R,13R,15S)-12,15-Dihydroxy-7-Methyl-8-Oxabicyclo[11.3.0]Hexadeca-2,10-Dien-9-One C16H24O4 KQNZDYYTLMIZCT-KFKPYADVSA-N O[C@@H]1C[C@@H]2C(C1)/C=C/CCC[C@@H](OC(=O)/C=C/[C@H]2O)C InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12?,13-,14+,15+/m0/s1 (2E,7S,10E,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one 280.17 6436187 CHEMBL1572153 BXGC0030023 betulafolientriol C30H52O3 PYXFVCFISTUSOO-ZEUDUZSSSA-N CC(=CCC[C@@]([C@H]1CC[C@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CCC2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22?,23+,24+,25-,27-,28+,29-,30-/m0/s1 (3R,8R,9R,10R,12R,13R,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 460.39 3080633 BXGC0030024 Dolabellane analog-7 C20H30O2 GUSAEAVUMKCIQK-KCAVMMMUSA-N C/C/1=C\CC[C@]2(C)O[C@H]2C[C@@]2([C@@H](CC1)[C@H](CC2=O)C(=C)C)C InChI=1S/C20H30O2/c1-13(2)15-11-17(21)19(4)12-18-20(5,22-18)10-6-7-14(3)8-9-16(15)19/h7,15-16,18H,1,6,8-12H2,2-5H3/b14-7+/t15-,16+,18+,19-,20+/m1/s1 302.22 51040052 CHEMBL1689077 BXGC0030025 ginsenoside Rh1 C36H62O9 RAQNTCRNSXYLAH-SWEUUKRWSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)C([C@@]4(C2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24?,25-,26-,27+,28-,29+,30?,31+,33+,34-,35+,3 (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14S,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 638.44 91885311 BXGC0030026 Methylcaffeate C10H10O4 OCNYGKNIVPVPPX-HWKANZROSA-N COC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 194.06 689075 50029209 CHEMBL17001 BXGC0030027 n.a C12H20O12 YOOPHLDCWPOWDX-XZZVKZRASA-N O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3-,4+,5+,6+,7-,8-,9+,11-,12-/m1/s1 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid 356.1 21599608 BXGC0030028 (D)-Serine C3H7NO3 MTCFGRXMJLQNBG-UWTATZPHSA-N OC[C@H](C(=O)O)N InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 (2R)-2-amino-3-hydroxypropanoic acid 105.04 71077 DB03929 DSN 23167 CHEMBL285123 BXGC0030029 diphenyl sulfide C12H10S LTYMSROWYAPPGB-UHFFFAOYSA-N c1ccc(cc1)Sc1ccccc1 InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H phenylsulfanylbenzene 186.05 8766 CHEMBL219876 BXGC0030030 n.a C20H34O ZVWXZFYWLABNOW-UHFFFAOYSA-N CC1=CCC(O)(CCC(=CCCC(=CCC1)C)C)C(C)C InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3 4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol 290.26 BXGC0030031 n.a C18H22O11 IBIPGYWNOBGEMH-ZQVCFQTRSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12+,13+,14-,15+,17-,18-/m0/s1 414.12 BXGC0030032 zulen-9a-yl ester C37H58O8 HNUDFMQYCDPTHE-QPUDZDCCSA-N CCCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)C(CC)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C37H58O8/c1-8-10-11-12-13-14-15-16-17-18-29(39)45-37-30(34(37,6)7)27-20-26(22-38)21-35(42)28(19-24(4)31(35)40)36(27,43)25(5)32(37)44-33(41)23(3)9-2/h19-20,23,25,27-28,30,32,38,42-43H,8-18,21-22H2,1-7H3/t23?,25-,27+,28-,30-,32-,35-,36-,37-/m1/s1 630.41 476549 CHEMBL2375781 BXGC0030033 n.a C15H24N2O2 XVPBINOPNYFXID-PGRBJRSLSA-N O=C1CCC[C@H]2N1C[C@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3 InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+,17-/m1/s1 264.18 21586634 BXGC0030034 Cinatratoside B C41H62O14 UTQDRWSHVALSEO-MXHUJVEWSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21+,22 778.41 21632982 BXGC0030035 5,7-Dihydroxy-2-(4-Hydroxy-3,5-Dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One C23H24O13 JMFWYRWPJVEZPV-AVGVHVDKSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 508.12 5321577 CHEMBL1600723 BXGC0030036 n.a C50H44O22 QWIMQWJUSBZQGZ-FNVSIXSASA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56) 996.23 BXGC0030037 Biformene C20H32 VJVMMXUPZGOBSN-DIUMXTPXSA-N C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18-,20+/m0/s1 (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene 272.25 23252995 BXGC0030038 Cyanidin Chloride C15H10O6.ClH COAWNPJQKJEHPG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)[o+]c(c(c2)[O-])c1ccc(c(c1)O)O.Cl InChI=1S/C15H10O6.ClH/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-6H,(H4-,16,17,18,19,20);1H 2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol;chloride 287.06 68247 CHEMBL511367 BXGC0030039 n.a C22H24O11 KZQCCKUDYVSOLC-KXESONALSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@H](CC(=O)c3c(c2)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17-,19-,20+,21-,22-/m1/s1 464.13 BXGC0030040 n.a C30H48O4 RNETYSXHFSDFMM-DBMUQLDKSA-N O[C@@H]1C[C@H](CO[C@H]1C(O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H48O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-23,25,31,33H,9-17H2,1-7H3/t18-,19+,20+,22-,23-,25-,28-,29+,30-/m1/s1 472.36 BXGC0030041 Fouquierone C30H50O3 WLFYAHQFDJKVSZ-FXBANHKASA-N CC(=C)C(CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)O InChI=1S/C30H50O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-24,31,33H,1,9-18H2,2-8H3/t20-,21+,22?,23+,24-,27+,28-,29-,30+/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 458.38 101109524 BXGC0030042 7-[(2-O-beta-D-Glucopyranuronosyl-beta-D-glucopyranuronosyl)oxy]-4',5,6-trihydroxyflavone C27H26O18 IBLZNWWZRXJQAK-DBFWEQBMSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H26O18/c28-8-3-1-7(2-4-8)10-5-9(29)13-11(41-10)6-12(14(30)15(13)31)42-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-28,30-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-2-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 638.11 102158504 BXGC0030043 n.a C15H22O2 UJQGVDNQDFTTLZ-UMVBOHGHSA-N C=C1CCC[C@]2([C@@H]1C[C@@H](CC2)C(=C)C(=O)O)C InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)/t12-,13-,15-/m1/s1 234.16 BXGC0030044 n.a C34H52O7 FGNQJOICDXUFFV-NLCFHVSJSA-N CCC(=O)O[C@@H]([C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CCC1=C2C(=O)O[C@@H]1C)C)OC(=O)C[C@@H](O)C)C)C)C InChI=1S/C34H52O7/c1-9-27(36)40-21(4)31(5)14-10-15-32(6)23(31)13-16-33(7)24-12-11-22-20(3)39-30(38)29(22)34(24,8)26(18-25(32)33)41-28(37)17-19(2)35/h19-21,23-26,35H,9-18H2,1-8H3/t19-,20+,21+,23-,24-,25+,26-,31+,32-,33-,34+/m0/s1 572.37 BXGC0030045 MONTANIN D C20H26O6 BWDPEGUHIBSSSY-NZMLQMEOSA-N OC[C@]12CCC[C@H]3[C@@]2(CO1)[C@H](O)C[C@H]([C@@]13C[C@H](OC1=O)c1cocc1)C InChI=1S/C20H26O6/c1-12-7-16(22)20-11-25-18(20,10-21)5-2-3-15(20)19(12)8-14(26-17(19)23)13-4-6-24-9-13/h4,6,9,12,14-16,21-22H,2-3,5,7-8,10-11H2,1H3/t12-,14+,15-,16-,18+,19-,20+/m1/s1 (2aR,5'S,5aS,6R,7R,9R,9aR)-5'-(furan-3-yl)-9-hydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one 362.17 21634412 CHEMBL2269671 BXGC0030046 4-Hydroxyphenethyl 6-O-[5-O-(4-methoxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranoside C27H34O13 USMNLFDFNCAKRV-AFBUJPPUSA-N COc1ccc(cc1)C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O13/c1-35-18-8-4-16(5-9-18)24(33)38-13-27(34)14-39-26(23(27)32)37-12-19-20(29)21(30)22(31)25(40-19)36-11-10-15-2-6-17(28)7-3-15/h2-9,19-23,25-26,28-32,34H,10-14H2,1H3/t19-,20-,21+,22-,23+,25-,26-,27-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate 566.2 21579201 BXGC0030047 (3R)-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-Ol C19H24O4 SENGGJLGUFGNIH-MRXNPFEDSA-N O[C@@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(cc1)O InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m1/s1 4-[(3R)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol 316.17 49831806 CHEMBL1269941 BXGC0030048 (2S)-2alpha-(3,5-Dimethoxy-4-hydroxyphenyl)-3beta-[6-O-[(E)-3-(4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyloxymethyl]-4beta-(3,5-dimethoxy-4-hydroxybenzyl)tetrahydrofuran C37H44O15 KKCYUJUITAANCB-WWCCTYCASA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C37H44O15/c1-45-25-12-20(13-26(46-2)31(25)40)11-22-16-50-36(21-14-27(47-3)32(41)28(15-21)48-4)24(22)17-51-37-35(44)34(43)33(42)29(52-37)18-49-30(39)10-7-19-5-8-23(38)9-6-19/h5-10,12-15,22,24,29,33-38,40-44H,11,16-18H2,1-4H3/b10-7+/t22-,24-,29+,33 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 728.27 102408531 BXGC0030049 7beta-Acetoxywithanolide D C30H40O8 SHUUIGOWNXWQBK-RYJNYAFDSA-N CC(=O)O[C@@H]1[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@]3([C@@H]1O3)[C@@H](O)C=CC2=O)C)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C InChI=1S/C30H40O8/c1-14-13-22(37-26(34)15(14)2)29(6,35)19-8-7-17-23-18(11-12-27(17,19)4)28(5)20(32)9-10-21(33)30(28)25(38-30)24(23)36-16(3)31/h9-10,17-19,21-25,33,35H,7-8,11-13H2,1-6H3/t17-,18-,19-,21-,22+,23-,24+,25+,27-,28-,29+,30+/m0/s1 528.27 5315458 BXGC0030050 n.a C19H36O4 TXHILKJMFPGERM-GOSISDBHSA-N CCCCCCCCC[C@H](C(=O)OCCCC(=O)CCCC)O InChI=1S/C19H36O4/c1-3-5-7-8-9-10-11-15-18(21)19(22)23-16-12-14-17(20)13-6-4-2/h18,21H,3-16H2,1-2H3/t18-/m1/s1 328.26 BXGC0030051 n.a C20H30O6 VECYAIQTJJYURG-IHEJIDKXSA-N O=C1C[C@@]2(C)CC[C@H]([C@@]([C@@H]2C=C1C(O)(C)C)(C)O)OC(=O)[C@@]1(C)O[C@@H]1C InChI=1S/C20H30O6/c1-11-20(6,26-11)16(22)25-15-7-8-18(4)10-13(21)12(17(2,3)23)9-14(18)19(15,5)24/h9,11,14-15,23-24H,7-8,10H2,1-6H3/t11-,14-,15-,18-,19+,20+/m1/s1 366.2 BXGC0030052 flavinantine C19H21NO4 GSNZKNRMDZYEAI-AUUYWEPGSA-N COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3cc(O)c(c1)OC)C InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)9-13(19)14(20)6-11-7-17(23-2)15(21)8-12(11)19/h7-10,14,21H,4-6H2,1-3H3/t14-,19-/m1/s1 327.15 5491380 CHEMBL463084 BXGC0030053 Danshenol C C21H20O4 WQYKPUPMMFGHQW-LAJNKCICSA-N CC(=O)C[C@]1(O)C(=O)C2=C(c3c1c1cccc(c1cc3)C)OC[C@@H]2C InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21+/m0/s1 (1R,10R)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one 336.14 11688609 BXGC0030054 Epicalyxin I C42H38O9 UJEBJUQQVRWYAG-VACWHKBWSA-N COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(cc1)O)O[C@@H]([C@H]1[C@H]2C[C@H](CCc2ccc(cc2)O)O[C@@H]1c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-, (E)-1-[(2S,4S,4aS,5S,10bR)-10-hydroxy-4,5-bis(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 686.25 11765182 CHEMBL503028 BXGC0030055 deoxyaconitine C34H47NO10 PHASMOUKYDUAOZ-OVCOTZNZSA-N COC[C@]12CC[C@@H]([C@@]34C2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1(C2C4CC(C2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20?,21-,22?,23-,24-,25?,26?,27-,28?,29-,31-,32?,33- 629.32 6426870 BXGC0030056 Lycaconitine C36H48N2O10 KFXVNXQXPRPLQA-IYDWVGTFSA-N COC1C2[C@]3(CC[C@@H]([C@@]42C([C@]1(O)[C@@]1(O)C[C@@H]([C@H]2CC4C1C2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N1C(=O)CCC1=O InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21?,23+,24+,27?,28? 668.33 24883642 BXGC0030057 3',4',5',7-Tetrahydroxy-3-[[6-O-[3-(3,4-dihydroxyphenyl)acryloyl]-beta-D-glucopyranosyl]oxy]-5-[[6-O-(1,3-dioxo-3-hydroxypropyl)-beta-D-glucopyranosyl]oxy]flavylium C39H38O23 BRCDVDQOVIAQRF-AWJFVBHYSA-O O=C(C=Cc1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H38O23/c40-16-8-22-17(23(9-16)59-38-35(54)33(52)32(51)26(61-38)13-57-29(48)11-27(45)46)10-24(37(58-22)15-6-20(43)30(49)21(44)7-15)60-39-36(55)34(53)31(50)25(62-39)12-56-28(47)4-2-14-1-3-18(41)19(42)5-14/h1-10,25-26,31-36,38-39,50-55H,11-13H2,( 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 876.2 101633888 BXGC0030058 n.a C15H14O6 YFMFSKHARZNAFM-BSPAPZMXSA-N COc1ccc2c(c1C(=O)C)C[C@H](OC2=O)/C=C/C(=O)O InChI=1S/C15H14O6/c1-8(16)14-11-7-9(3-6-13(17)18)21-15(19)10(11)4-5-12(14)20-2/h3-6,9H,7H2,1-2H3,(H,17,18)/b6-3+/t9-/m1/s1 290.08 BXGC0030059 n.a C35H62O10 DVOOCPYMQGXJEK-YDANFDAGSA-N CO[C@H]1[C@@H](OC[C@H]([C@@H]1OC)OC)O[C@H]1CC[C@]2([C@H]([C@H]1O)[C@H](O)C[C@@]1([C@@H]2CC[C@]2([C@H]1[C@H](O)C[C@@H]2[C@@H](CC[C@@H](C(C)C)O)C)C)O)C InChI=1S/C35H62O10/c1-18(2)21(36)10-9-19(3)20-15-22(37)31-33(20,4)14-12-26-34(5)13-11-24(28(39)27(34)23(38)16-35(26,31)40)45-32-30(43-8)29(42-7)25(41-6)17-44-32/h18-32,36-40H,9-17H2,1-8H3/t19-,20-,21+,22-,23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33-,34-,35 642.43 BXGC0030060 Notoginsenoside D C64H108O31 UIFSQNKEIFIEJO-SQQCDOLMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-51(83)45(77)43(75)33(91-57)24-87-55-50(82)44(76)42(74)32(90-55)23-86-54-48(80)38(70)28(68)21-84-54)26-11-16-63(7)37(26)27(67)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)92-58-52(46(78)40(72)30(19-65)88- (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl 1372.69 101704409 BXGC0030061 15,16-Dihydrotanshinol B C18H18O4 GFCJOBNNCXNJBA-AHMWTOSDSA-N CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCC[C@]2(C)O InChI=1S/C18H18O4/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17/h5-6,9,21H,3-4,7-8H2,1-2H3/t9?,18-/m0/s1 (6S)-6-hydroxy-1,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 298.12 101493016 BXGC0030062 n.a C19H26O6 ROIUBSDBUACGGP-WTNIAGCPSA-N O[C@@H]1C[C@H](C)C2=CC(=O)[C@]3([C@H]([C@@]2([C@H]1O)C)[C@H](O)[C@H]1OC(=O)[C@@H]3[C@@H]1C)C InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h6-8,10,12-16,20,22-23H,5H2,1-4H3/t7-,8-,10+,12-,13+,14-,15-,16-,18+,19+/m0/s1 350.17 BXGC0030063 (E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-10,13-Dimethyl-4-Oxo-1,2,3,7,8,9,11,12,16,17-Decahydrocyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide C28H42N2O2 GCHGDPVSONOHQE-PNUJEHDGSA-N C/C=C(/C(=N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3=CC[C@@H]2[C@@H](N(C)C)C)C)C1=O)C)O)\C InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,22-,24-,27+,28+/m0/s1 (E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 438.32 44358110 50135146 CHEMBL137039 BXGC0030064 1,2-Epoxy-5,9-cyclododecadiene C12H18O OWUVDWLTQIPNLN-GGWOSOGESA-N C1C/C=C/CCC2C(CC/C=C/1)O2 InChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3-6,11-12H,1-2,7-10H2/b5-3+,6-4+ (4E,8E)-13-oxabicyclo[10.1.0]trideca-4,8-diene 178.14 5357430 BXGC0030065 Ethyl geranate C12H20O2 ZPKNTCZTABQJPS-PKNBQFBNSA-N CCOC(=O)/C=C(/CCC=C(C)C)\C InChI=1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9+ ethyl (2E)-3,7-dimethylocta-2,6-dienoate 196.15 5317247 BXGC0030066 n.a C22H30O7 MPQMGJDSJYROKQ-RMSBWNOXSA-N OO[C@@H]1/C=C(\C)/CC/C=C(\C)/[C@@H]([C@H]2[C@H](C[C@H]3[C@@](C1)(C)O3)C(=C)C(=O)O2)OC(=O)C InChI=1S/C22H30O7/c1-12-7-6-8-13(2)19(26-15(4)23)20-17(14(3)21(24)27-20)10-18-22(5,28-18)11-16(9-12)29-25/h8-9,16-20,25H,3,6-7,10-11H2,1-2,4-5H3/b12-9+,13-8+/t16-,17-,18+,19+,20-,22+/m1/s1 406.2 BXGC0030067 n.a C30H26O14 YWFKRPGNXQGHPZ-NTYSQWBRSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C30H26O14/c31-12-24-29(44-25(38)6-2-13-1-4-16(32)18(34)7-13)27(39)28(40)30(43-24)41-15-9-20(36)26-21(37)11-22(42-23(26)10-15)14-3-5-17(33)19(35)8-14/h1-11,24,27-36,39-40H,12H2/b6-2+/t24-,27-,28-,29-,30-/m0/s1 610.13 BXGC0030068 Ethoxyclusin C24H30O8 PPKABVGOUVBEEX-HSQXHLSASA-N CCOc1cc(C[C@H]2COC([C@@H]2Cc2cc(OC)c(c(c2)OC)OC)O)cc2c1OCO2 InChI=1S/C24H30O8/c1-5-29-20-10-14(11-21-23(20)32-13-31-21)6-16-12-30-24(25)17(16)7-15-8-18(26-2)22(28-4)19(9-15)27-3/h8-11,16-17,24-25H,5-7,12-13H2,1-4H3/t16-,17+,24?/m0/s1 (3R,4R)-4-[(7-ethoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol 446.19 44575400 50259872 CHEMBL480295 BXGC0030069 (3R,3'R,5R,6S,6'R)-5,6-Epoxy-beta,epsilon-carotene-3,3'-diol C40H56O3 DYUUPIKEWLHQGQ-KWRMDMRXSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-25,34-36,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+ (1R,3R,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 584.42 14016513 BXGC0030070 Methyl 15-methylhexadecanoate C18H36O2 BNHKXOIJKIMOJH-UHFFFAOYSA-N COC(=O)CCCCCCCCCCCCCC(C)C InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-4-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3 methyl 15-methylhexadecanoate 284.27 522345 BXGC0030071 12alpha-Acetoxy-7alpha-hydroxykaura-16-ene-18-oic acid C22H32O5 AHVWHMRWTAXJKA-QNOXAFRZSA-N CC(=O)O[C@H]1C[C@@H]2[C@]3(C[C@@H]1C(=C)C3)[C@H](O)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C22H32O5/c1-12-10-22-11-14(12)15(27-13(2)23)8-17(22)20(3)6-5-7-21(4,19(25)26)16(20)9-18(22)24/h14-18,24H,1,5-11H2,2-4H3,(H,25,26)/t14-,15+,16+,17+,18-,20-,21-,22+/m1/s1 376.22 11176346 CHEMBL450897 BXGC0030072 1,2-disinapoylgentiobiose C34H42O19 MBGNTECDWBKCKH-HXDPBKTRSA-N OC[C@H]1O[C@@H](OC[C@H]2OC(OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+/t21-,22-,27-,28-,29+,30 [(3R,4S,5S,6R)-4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 754.23 102050113 BXGC0030073 n.a C32H44O7 QNBHVXPSPWGVSA-RVNQKWQXSA-N OC(=O)CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C32H44O7/c1-30-15-13-22(38-29(36)8-6-4-3-5-7-27(33)34)17-21(30)10-11-24-23(30)14-16-31(2)25(18-26-32(24,31)39-26)20-9-12-28(35)37-19-20/h9,12,19,21-26H,3-8,10-11,13-18H2,1-2H3,(H,33,34)/t21-,22+,23-,24-,25-,26-,30+,31-,32-/m1/s1 540.31 BXGC0030074 2-Acetyl-5-Hydroxy-Naphtho[2,3-B]Furan-4,9-Dione C14H8O5 RABXYJBFTPBKKL-UHFFFAOYSA-N CC(=O)c1oc2c(c1)C(=O)c1c(C2=O)cccc1O InChI=1S/C14H8O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-5,16H,1H3 2-acetyl-5-hydroxybenzo[f][1]benzofuran-4,9-dione 256.04 10015259 CHEMBL611361 BXGC0030075 Evodol C26H28O9 SNGHLUWTFLYPMT-AIPDAZJDSA-N O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@H]3CC[C@]2([C@@]31O[C@H]3C(=O)O[C@@H]2c1cocc1)C)C)(C)C InChI=1S/C26H28O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,19-20,28H,5,7,9,11H2,1-4H3/t13-,14+,19-,20+,23-,24+,25+,26+/m1/s1 484.17 101289728 BXGC0030076 n.a C47H70O15 KJWMGLBVDNMNQW-YHTUSLCCSA-N OC[C@@]12CC[C@]3(O2)O[C@H](C1)[C@@H]1O[C@](CC1=O)(C)[C@H](O)[C@H]1CC[C@]2(O1)CCC[C@@H](O2)[C@H](C)C(=O)O[C@@H]1[C@H](/C=C/C(=C/[C@H](C[C@]2(O[C@@H]3CC2)C)C)/C)O[C@@H](C1)[C@]1(O)OCC[C@@H]([C@@H]1O)C InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,5 874.47 BXGC0030077 n.a C50H82O22 XNNWUTZRPBLFOK-RDBJDUEISA-N OC[C@@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@@H]3[C@@H]2C[C@H]2[C@@]3(C)[C@@H](C)[C@@]3(O2)CC[C@@H](CO3)C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@H]1OC[C@H]([C@H]([C@H]1O)O InChI=1S/C50H82O22/c1-20-9-12-50(64-18-20)21(2)49(4)27-8-7-26-24(25(27)14-32(49)72-50)6-5-22-13-23(10-11-48(22,26)3)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)28(54)19-63-4 1034.53 BXGC0030078 n.a C20H30O4 KNSVBXYIPSLXCS-XJIZNWFWSA-N C/C=C(\C(=O)O[C@@H]1CC[C@@]2([C@H]([C@@]1(C)O)CC(=C(C)C)C(=O)C2)C)/C InChI=1S/C20H30O4/c1-7-13(4)18(22)24-17-8-9-19(5)11-15(21)14(12(2)3)10-16(19)20(17,6)23/h7,16-17,23H,8-11H2,1-6H3/b13-7-/t16-,17-,19+,20-/m1/s1 334.21 BXGC0030079 n.a C19H17NO2 OSJFEQKUWOUWHV-UHFFFAOYSA-N O=c1c2c(OC(c3c2cccc3)(C)C)c2c(n1C)cccc2 InChI=1S/C19H17NO2/c1-19(2)14-10-6-4-8-12(14)16-17(22-19)13-9-5-7-11-15(13)20(3)18(16)21/h4-11H,1-3H3 6,6,12-trimethylisochromeno[4,3-c]quinolin-11-one 291.13 10017165 BXGC0030080 feigrisolide C C21H36O7 HQBGZNNKSCTNKH-JWFKEXIPSA-N CC[C@H](C[C@@H]1CC[C@@H](O)[C@@H](C)C(=O)O[C@H](C[C@@H]2O[C@H]([C@@H](C(=O)O1)C)CC2)C)O InChI=1S/C21H36O7/c1-5-15(22)11-17-6-8-18(23)13(3)20(24)26-12(2)10-16-7-9-19(27-16)14(4)21(25)28-17/h12-19,22-23H,5-11H2,1-4H3/t12-,13+,14-,15+,16+,17-,18+,19-/m0/s1 (1R,3S,6R,7R,10S,13S,14S)-7-hydroxy-10-[(2R)-2-hydroxybutyl]-3,6,13-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-5,12-dione 400.25 10668706 BXGC0030081 3,4,5'-Trihydroxy-3'-Methoxy-Trans-Stilbene C15H14O4 AOMAYOSPRMTXRK-NSCUHMNNSA-N COc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O InChI=1S/C15H14O4/c1-19-13-7-11(6-12(16)9-13)3-2-10-4-5-14(17)15(18)8-10/h2-9,16-18H,1H3/b3-2+ 4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]benzene-1,2-diol 258.09 20735621 CHEMBL3094515 BXGC0030082 Canthoside B C19H28O13 BPSJMBKZSUTYNF-YFDGBNAXSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OCC([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1O)OC InChI=1S/C19H28O13/c1-27-9-3-8(4-10(28-2)12(9)21)31-17-15(24)14(23)13(22)11(32-17)5-29-18-16(25)19(26,6-20)7-30-18/h3-4,11,13-18,20-26H,5-7H2,1-2H3/t11-,13-,14+,15-,16+,17-,18-,19?/m1/s1 (2R,3S,4S,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol 464.15 6324881 BXGC0030083 (4s,5s)-4,5-dihydroxy-2-methylcyclohex-2-enone C7H10O3 LOFGUEYYNOZLJL-BQBZGAKWSA-N O[C@H]1C=C(C)C(=O)C[C@@H]1O InChI=1S/C7H10O3/c1-4-2-6(9)7(10)3-5(4)8/h2,6-7,9-10H,3H2,1H3/t6-,7-/m0/s1 (4S,5S)-4,5-dihydroxy-2-methylcyclohex-2-en-1-one 142.06 70677551 BXGC0030084 14beta-Hydroxytaxusin C28H40O9 CKKORGVWCAXDRR-HRPSBVSCSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1[C@@H](O)[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C28H40O9/c1-13-19-12-20-23(33)24(35-16(4)30)14(2)22(27(20,7)8)25(36-17(5)31)26(37-18(6)32)28(19,9)11-10-21(13)34-15(3)29/h19-21,23-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,23-,24-,25-,26+,28-/m1/s1 520.27 5318353 BXGC0030085 Bicuculline C20H17NO6 IYGYMKDQCDOMRE-ZWKOTPCHSA-N CN1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one 367.11 10237 H0Z 50000693 CHEMBL417990 BXGC0030086 Knipholone C24H18O8 DUENHQWYLVQDQK-UHFFFAOYSA-N COc1cc(O)c(c(c1C(=O)C)O)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O InChI=1S/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione 434.1 442753 CHEMBL514883 BXGC0030087 Peganole C11H12N2O RDWJAMWCGSWTQS-UHFFFAOYSA-N OC1N2CCCC2=Nc2c1cccc2 InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-ol 188.09 3756584 50396003 CHEMBL2165578 BXGC0030088 Tomentosin C15H20O3 AVFIYMSJDDGDBQ-UHFFFAOYSA-N CC(=O)CCC1=CCC2C(CC1C)OC(=O)C2=C InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3 7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one 248.14 540288 CHEMBL483219 BXGC0030089 n.a C20H24O3 YOTWCVLUMOQAFC-IUCJUJGWSA-N O=C1OCC2=C1/C=C\C=C\[C@]([C@H](CC2)C)(C)CCc1cocc1 InChI=1S/C20H24O3/c1-15-6-7-17-14-23-19(21)18(17)5-3-4-10-20(15,2)11-8-16-9-12-22-13-16/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3/b5-3-,10-4+/t15-,20+/m0/s1 312.17 BXGC0030090 Icariside E6 C26H36O11 ILSHLZKMDXCARJ-FPECPKGXSA-N OCC(C(c1cc(OC)c(c(c1)OC)O)O)Oc1ccc(cc1)CCCO[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C26H36O11/c1-14-21(28)24(31)25(32)26(36-14)35-10-4-5-15-6-8-17(9-7-15)37-20(13-27)22(29)16-11-18(33-2)23(30)19(12-16)34-3/h6-9,11-12,14,20-22,24-32H,4-5,10,13H2,1-3H3/t14-,20?,21+,22?,24+,25+,26+/m0/s1 (2R,3R,4R,5S,6S)-2-[3-[4-[1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol 524.23 5318404 BXGC0030091 4-[5-(Hydroxymethyl)-2-furanyl]-6-hydroxy-1,2-dihydroquinoline-2-one C14H11NO4 KSGGHUSLBXMWMY-UHFFFAOYSA-N OCc1ccc(o1)c1cc(O)nc2c1cc(O)cc2 InChI=1S/C14H11NO4/c16-7-9-2-4-13(19-9)11-6-14(18)15-12-3-1-8(17)5-10(11)12/h1-6,16-17H,7H2,(H,15,18) 6-hydroxy-4-[5-(hydroxymethyl)furan-2-yl]-1H-quinolin-2-one 257.07 60155952 CHEMBL2063178 BXGC0030092 ACMC-20auy3 C14H20 LPONMLCILIVSGA-UHFFFAOYSA-N CC1=C2C(CCC1)C1C2=C(C)CCC1 InChI=1S/C14H20/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)13(9)11/h11-12H,3-8H2,1-2H3 4,5-dimethyl-1,2,3,6,7,8,8a,8b-octahydrobiphenylene 188.16 583087 BXGC0030093 3beta-[2-O-[3-O-(beta-D-Glucopyranosyl)-alpha-L-rhamnopyranosyl]-beta-D-glucopyranosyloxy]-12alpha,16beta-dihydroxy-5alpha-cycloartane-24-one C48H80O18 RKZZFTPCMJSYPQ-XVVSNGLTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)C[C@H](O)[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C48H80O18/c1-20(2)23(51)10-9-21(3)31-24(52)15-45(7)28-12-11-27-44(5,6)30(13-14-47(27)19-48(28,47)16-29(53)46(31,45)8)64-43-40(36(58)34(56)26(18-50)63-43)66-42-38(60)39(32(54)22(4)61-42)65-41-37(59)35(57)33(55)25(17-49)62-41/h20-22,24-43,49-50,52- 944.53 46848858 CHEMBL1165835 BXGC0030094 Paroxypropione C9H10O2 RARSHUDCJQSEFJ-UHFFFAOYSA-N CCC(=O)c1ccc(cc1)O InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 1-(4-hydroxyphenyl)propan-1-one 150.07 6271 50177402 CHEMBL312311 BXGC0030095 jujuboside D C58H94O26 KVKRFLVYJLIZFD-OVWWPYJDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H] InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)2 1206.6 102004531 BXGC0030096 Epi-Coryximine C20H19NO6 MVXPONFJJHYSIL-AWEZNQCLSA-N CN1CCc2c([C@@H]1Cc1ccc3c(c1C(=O)O)OCO3)cc1c(c2)OCO1 InChI=1S/C20H19NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(21)6-12-2-3-15-19(27-10-24-15)18(12)20(22)23/h2-3,7-8,14H,4-6,9-10H2,1H3,(H,22,23)/t14-/m0/s1 5-[[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid 369.12 49862477 CHEMBL1209456 BXGC0030097 1,7-di-epi-.beta.-Cedrene C15H24 DYLPEFGBWGEFBB-QVHKTLOISA-N C=C1CC[C@]23C[C@@H]1C(C)(C)[C@H]2CC[C@H]3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15-/m1/s1 204.19 6431123 BXGC0030098 n.a C15H8O11S JNGMKNATQGRSDF-UHFFFAOYSA-M COc1cc(=O)c2c3c1c(oc1c3c(c(o2)O)c(cc1=O)[O-])OS(=O)(=O)O InChI=1S/C15H8O11S/c1-23-7-3-6(18)12-11-9(7)15(26-27(20,21)22)25-13-5(17)2-4(16)8(10(11)13)14(19)24-12/h2-3,16,19H,1H3,(H,20,21,22)/p-1 394.97 BXGC0030099 Salicin C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol 286.11 439503 SA0 CHEMBL462997 BXGC0030100 Isomagnolol C18H18O2 SNYVPSXUTGEODU-UHFFFAOYSA-N C=CCc1cccc(c1)Oc1cc(CC=C)ccc1O InChI=1S/C18H18O2/c1-3-6-14-8-5-9-16(12-14)20-18-13-15(7-4-2)10-11-17(18)19/h3-5,8-13,19H,1-2,6-7H2 4-prop-2-enyl-2-(3-prop-2-enylphenoxy)phenol 266.13 5318595 BXGC0030101 n.a C44H70O18 UTUUGJHVOHOOKS-VMBATOMMSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@H](O)C[C@@H](C4)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H70O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)60-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(13-29(47)43(21,5)24(23)9-10-42(25,30)4)59-41-38(32(49)26(46)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,19-20,22-41,45-55H,1,7-17H2,2-5 886.46 BXGC0030102 Ginnalin A C20H20O13 IGKWMHUOBKCUQU-LTCOOKNTSA-N O[C@@H]1[C@H](OC[C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C20H20O13/c21-9-1-7(2-10(22)15(9)25)19(29)32-5-13-17(27)18(28)14(6-31-13)33-20(30)8-3-11(23)16(26)12(24)4-8/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1 [(2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 468.09 5318457 CHEMBL1933684 BXGC0030103 n.a C12H12N2O CRQDWQWZCNKKAC-UHFFFAOYSA-N O=C1C=Cc2c(=C1)[nH]c1=C(C)NCCc21 InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3 1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one 200.09 BXGC0030104 2,6-Dimethoxytoluene C9H12O2 FPEUDBGJAVKAEE-UHFFFAOYSA-N COc1cccc(c1C)OC InChI=1S/C9H12O2/c1-7-8(10-2)5-4-6-9(7)11-3/h4-6H,1-3H3 1,3-dimethoxy-2-methylbenzene 152.08 79755 BXGC0030105 caryachine C19H19NO4 TZJNFQHUSMXCIT-HUUCEWRRSA-N COc1cc2C[C@H]3N([C@@H](c2cc1O)Cc1c3cc2OCOc2c1)C InChI=1S/C19H19NO4/c1-20-14-4-11-6-18-19(24-9-23-18)8-13(11)15(20)3-10-5-17(22-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m1/s1 325.13 3082467 BXGC0030106 Phlomisethanoside C27H34O14 JCVAJYVLSZBGRV-DVKXAIPJSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1ccc(c(c1)OC)O InChI=1S/C27H34O14/c1-36-18-10-15(4-7-17(18)30)24(34)38-12-27(35)13-39-26(23(27)33)41-22-21(32)20(31)19(11-28)40-25(22)37-9-8-14-2-5-16(29)6-3-14/h2-7,10,19-23,25-26,28-33,35H,8-9,11-13H2,1H3/t19-,20-,21+,22-,23+,25-,26+,27-/m1/s1 [(3S,4R,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate 582.19 100978506 CHEMBL4207523 BXGC0030107 Piperitenone oxide C10H14O2 PGNRDRLKFUESIU-UHFFFAOYSA-N CC(=C)C1CCC2(C(C1=O)O2)C InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h7,9H,1,4-5H2,2-3H3 6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one 166.1 525915 BXGC0030108 Phytol C20H40O BOTWFXYSPFMFNR-IHKHCKEISA-N OC/C=C(/CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)\C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19+/m1/s1 (E,7S,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol 296.31 6474938 BXGC0030109 Ephedrine C10H15NO KWGRBVOPPLSCSI-WPRPVWTQSA-N CN[C@H]([C@@H](c1ccccc1)O)C InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1 (1R,2S)-2-(methylamino)-1-phenylpropan-1-ol 165.12 9294 DB01364 CHEMBL211456 BXGC0030110 (-)-ephedrinium C10H15NO KWGRBVOPPLSCSI-WPRPVWTQSA-O O[C@@H]([C@@H]([NH2+]C)C)c1ccccc1 InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium 166.12 6922965 36014 BXGC0030111 isofuranodiene C15H20O VMDXHYHOJPKFEK-IAVOFVOCSA-N C/C/1=C\Cc2c(C/C(=C/CC1)/C)occ2C InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6+ (5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan 216.15 636458 CHEMBL324514 BXGC0030112 (7S,8S)-Polysphorin C23H30O7 FLBWVIKFCMUTDS-MCAMPUSWSA-N C/C=C/c1cc(OC)c(c(c1)OC)O[C@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14,21,24H,1-7H3/b9-8+/t14-,21+/m0/s1 (1S,2S)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol 418.2 11166010 CHEMBL2086453 BXGC0030113 n.a C20H19NO4 CJJAHMHXACHEGV-MRXNPFEDSA-N COc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1C(=O)C InChI=1S/C20H19NO4/c1-11(22)21-6-5-12-9-17-20(25-10-24-17)19-15-4-3-14(23-2)7-13(15)8-16(21)18(12)19/h3-4,7,9,16H,5-6,8,10H2,1-2H3/t16-/m1/s1 337.13 10246449 BXGC0030114 Methyl syramuraldehydate C11H14O6 JFWVMXPACNWBCB-UHFFFAOYSA-N O=CC1C(C)OC=C(C1CC(=O)OC)C(=O)O InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)16-2)9(5-17-6)11(14)15/h4-8H,3H2,1-2H3,(H,14,15) 3-formyl-4-(2-methoxy-2-oxoethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylic acid 242.08 5319775 BXGC0030115 n.a C19H28O4 GYTQVGSRQSVLQM-VFGFEDTLSA-N C=C/C(=C/C=C/[C@H]([C@@H](OC(=O)C)/C=C/C(OC(=O)C)(C)C)C)/C InChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+/t15-,18+/m1/s1 320.2 BXGC0030116 n.a C21H29NO7 ZOIAVVNLMDKOIV-UQKKEYCLSA-N CC=C1C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6?,16-7-/t13-,17-,21+/m1/s1 407.19 BXGC0030117 n.a C23H36O4 MKWGBCMCATZNPA-OIYOKTSVSA-N COC(=O)/C=C(/C[C@@H]([C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)\C InChI=1S/C23H36O4/c1-15(14-20(25)26-7)13-18(27-17(3)24)21-16(2)9-10-19-22(4,5)11-8-12-23(19,21)6/h14,18-19,21H,2,8-13H2,1,3-7H3/b15-14+/t18-,19-,21+,23-/m0/s1 376.26 BXGC0030118 3-Methoxyicajine C23H26N2O4 LQPYDIAIUWQRDY-DPSHFBCJSA-N COc1ccc2c(c1)N1C(=O)CC3C4[C@H]1C12CCN(C)CC(=CCO3)C4CC1=O InChI=1S/C23H26N2O4/c1-24-7-6-23-16-4-3-14(28-2)9-17(16)25-20(27)11-18-21(22(23)25)15(10-19(23)26)13(12-24)5-8-29-18/h3-5,9,15,18,21-22H,6-8,10-12H2,1-2H3/t15?,18?,21?,22-,23?/m0/s1 394.19 5319456 BXGC0030119 Jujubasaponin V C48H78O18 WBZFXTIEMCPGMN-KMOSRHTISA-N OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)[C@@H](O2)CC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10- 942.52 101635353 BXGC0030120 trans-Crocetin beta-D-gentiobioside C34H48O11 CRDWYCSWUMQZMG-AFEHOZQFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H48O11/c1-20(13-9-15-22(3)17-35)11-7-8-12-21(2)14-10-16-23(4)32(41)45-34-28(37)25(6)24(5)27(44-34)19-42-33-31(40)30(39)29(38)26(18-36)43-33/h7-17,24-31,33-34,36-40H,18-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15+,23-16+/t24-,25-,26+,27+, [(2S,3R,4S,5S,6S)-3-hydroxy-4,5-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoate 632.32 102112543 BXGC0030121 n.a C25H41NO3 JRMQHVWVFCDIOA-SDZORPQXSA-N CC(=N[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)O InChI=1S/C25H41NO3/c1-15(26-16(2)27)21-8-9-22-20-7-6-18-14-19(29-17(3)28)10-12-24(18,4)23(20)11-13-25(21,22)5/h15,18-23H,6-14H2,1-5H3,(H,26,27)/t15-,18-,19-,20-,21-,22-,23-,24-,25+/m0/s1 403.31 BXGC0030122 n.a C53H84O25 JOJCIJBZQDILRP-CURORLJWSA-N OCC1(CO)[C@H](O[C@H]2O[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H](O)C[C@]2([C@H]1CCC1([C@H]2CC=C2[C@@]1(C)C[C@H](O)[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)C)O)O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O) InChI=1S/C53H84O25/c1-21-38(74-43-35(65)31(61)26(58)17-70-43)37(67)40(73-22(2)56)46(72-21)75-39-32(62)27(59)18-71-45(39)78-47(69)53-13-12-48(3,4)14-24(53)23-8-9-28-49(5)15-25(57)41(76-44-36(66)33(63)34(64)42(68)77-44)52(19-54,20-55)29(49)10-11-50(28,6)51( 1120.53 BXGC0030123 Ethyl 3,4-Dihydroxybenzoate C9H10O4 KBPUBCVJHFXPOC-UHFFFAOYSA-N CCOC(=O)c1ccc(c(c1)O)O InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3 ethyl 3,4-dihydroxybenzoate 182.06 77547 50428394 CHEMBL486216 BXGC0030124 n.a C15H12N2O2 HDYNDVCZJZFFHK-UHFFFAOYSA-N COc1ccc2c(c1)n1C(=O)CCc3c1c2ccn3 InChI=1S/C15H12N2O2/c1-19-9-2-3-10-11-6-7-16-12-4-5-14(18)17(15(11)12)13(10)8-9/h2-3,6-8H,4-5H2,1H3 252.09 BXGC0030125 hypopurin D C20H26O4 CKFAKQNJAVDAAI-AFJOWOCMSA-N O=C1OCC=C1CC[C@H]1C(=C[C@@H]2[C@@H]3[C@]1(C)CCC[C@]3(C)C(=O)O2)C InChI=1S/C20H26O4/c1-12-11-15-16-19(2,8-4-9-20(16,3)18(22)24-15)14(12)6-5-13-7-10-23-17(13)21/h7,11,14-16H,4-6,8-10H2,1-3H3/t14-,15+,16+,19+,20-/m0/s1 330.18 11186553 CHEMBL521482 BXGC0030126 lupulon C26H38O4 LSDULPZJLTZEFD-UHFFFAOYSA-N CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)CC(C)C)(CC=C(C)C)CC=C(C)C)C InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3 3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one 414.28 68051 BXGC0030127 2,6,8,10,14-Hexadecapentaene, 2,6,11,15-tetramethyl-, (E,E,E)- C20H32 ZUXCVSSOFQSXFF-UHFFFAOYSA-N CC(=CC=CC=C(CCC=C(C)C)C)CCC=C(C)C InChI=1S/C20H32/c1-17(2)11-9-15-19(5)13-7-8-14-20(6)16-10-12-18(3)4/h7-8,11-14H,9-10,15-16H2,1-6H3 2,6,11,15-tetramethylhexadeca-2,6,8,10,14-pentaene 272.25 549768 BXGC0030128 Lindenene C15H18O LSDFTLVXLBHDLA-CDKPOMLUSA-N C=C1C2CC2[C@]2(C1Cc1c(C2)occ1C)C InChI=1S/C15H18O/c1-8-7-16-14-6-15(3)12(4-10(8)14)9(2)11-5-13(11)15/h7,11-13H,2,4-6H2,1,3H3/t11?,12?,13?,15-/m1/s1 214.14 5319032 BXGC0030129 n.a C16H20O7 XAQTWAZJCCMJSF-UHFFFAOYSA-N COc1cc(ccc1OC(=O)C)C(COC(=O)C)COC(=O)C InChI=1S/C16H20O7/c1-10(17)21-8-14(9-22-11(2)18)13-5-6-15(23-12(3)19)16(7-13)20-4/h5-7,14H,8-9H2,1-4H3 324.12 BXGC0030130 Hupehenidine C27H45NO3 XZPRQKJVCMRJRU-ZYMYBQQJSA-N O[C@H]1CC[C@]2([C@H](C1)[C@H](O)CC(C2C)[C@H]1CC[C@@H]2C(C1)C(=O)N1[C@H]([C@H]2C)CC[C@H](C1)C)C InChI=1S/C27H45NO3/c1-15-5-8-24-16(2)20-7-6-18(11-22(20)26(31)28(24)14-15)21-13-25(30)23-12-19(29)9-10-27(23,4)17(21)3/h15-25,29-30H,5-14H2,1-4H3/t15-,16+,17?,18+,19+,20+,21?,22?,23-,24+,25-,27-/m1/s1 (3R,8S,10aS,11S,11aS)-8-[(4R,4aS,6S,8aR)-4,6-dihydroxy-1,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl]-3,11-dimethyl-1,2,3,4,6a,7,8,9,10,10a,11,11a-dodecahydrobenzo[b]quinolizin-6-one 431.34 6325354 BXGC0030131 n.a C30H40O10 GCPAYLXTQVTZAG-SQRRABEQSA-N CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@@H](O)C(=O)[C@]4([C@]([C@@H]3CC[C@@]2(C[C@H]1OC(=O)C(C)C)O)(O)CC[C@@H]4c1ccc(=O)oc1)C InChI=1S/C30H40O10/c1-15(2)26(35)40-21-13-29(36)10-8-19-23(27(29,4)12-20(21)39-16(3)31)24(33)25(34)28(5)18(9-11-30(19,28)37)17-6-7-22(32)38-14-17/h6-7,14-15,18-21,23-24,33,36-37H,8-13H2,1-5H3/t18-,19-,20+,21-,23-,24-,27-,28+,29+,30+/m1/s1 560.26 BXGC0030132 Pseudostrychnine C21H22N2O3 HCCFPODVEOBUMM-YOQTYQRRSA-N O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@]1(C4)O)C3 InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2/t13-,16-,18-,19-,20-,21+/m0/s1 350.16 21723446 CHEMBL2164943 BXGC0030133 rhododaurichromanic acid A C23H30O4 VIAZDVYHRVWLBY-YKXVBRIPSA-N CC(=CCC[C@@]1(C)[C@@H]2CC[C@]3([C@@H]2[C@@H]1c1c(O3)cc(c(c1O)C(=O)O)C)C)C InChI=1S/C23H30O4/c1-12(2)7-6-9-22(4)14-8-10-23(5)18(14)19(22)17-15(27-23)11-13(3)16(20(17)24)21(25)26/h7,11,14,18-19,24H,6,8-10H2,1-5H3,(H,25,26)/t14-,18+,19+,22+,23+/m1/s1 370.21 483509 BXGC0030134 n.a C10H12O6 DEZBPOJFSPMPHL-PYHGXSLLSA-N OCC1=C[C@@H]([C@H]2[C@@H]1[C@H](O)OC=C2C(=O)O)O InChI=1S/C10H12O6/c11-2-4-1-6(12)8-5(9(13)14)3-16-10(15)7(4)8/h1,3,6-8,10-12,15H,2H2,(H,13,14)/t6-,7+,8-,10+/m0/s1 228.06 BXGC0030135 n.a C20H22O9 OLCVEOSSVCAFGR-FSONJKCJSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2O)/C=C/c2cc(O)cc(c2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m0/s1 406.13 BXGC0030136 n.a C63H68O21 FVLYVIMHFSYGDR-ZHKFPOPGSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(OC)c2C[C@H](OC(=O)C)[C@H](Oc2c(c1OC)[C@@H]1c2ccc(cc2O[C@@H]([C@H]1OC(=O)C)c1cc(OC)c(c(c1)OC)OC)OC)c1ccc(c(c1)OC)OC)OC(=O)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C63H68O21/c1-30(64)79-49-29-40-57(75-12)52(50-38-19-17-36(67-4)27-42(38)82-55(62(50)80-31(2)65)34-23-45(71-8)59(76-13)46(24-34)72-9)61(78-15)53(58(40)84-54(49)33-16-21-41(69-6)44(22-33)70-7)51-39-20-18-37(68-5)28-43(39)83-56(63(51)81-32(3)66)35-2 1160.43 BXGC0030137 n.a C29H26O14 MDMKDLMRKIRJIM-YEPCOHCJSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc2c3[C@@H](C)c3c(O2)cc(c(c3)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H26O14/c1-9-11-5-14(33)15(34)6-17(11)40-18-7-16(35)21-23(37)28(43-29-25(39)24(38)22(36)19(8-30)41-29)26(42-27(21)20(9)18)10-2-3-12(31)13(32)4-10/h2-7,9,19,22,24-25,29-36,38-39H,8H2,1H3/t9-,19+,22+,24-,25+,29-/m0/s1 598.13 BXGC0030138 Colchicine C22H25NO6 IAKHMKGGTNLKSZ-INIZCTEOSA-N COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)N=C(O)C)OC InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 399.17 6167 LOC 50014846 CHEMBL107 BXGC0030139 3,4-Pyrrolidinediol,2- -5- -, - C11H15NO4 BRPXIQPSCKPBLH-NAKRPEOUSA-N OC[C@@H]1N[C@H]([C@@H]([C@H]1O)O)c1ccc(cc1)O InChI=1S/C11H15NO4/c13-5-8-10(15)11(16)9(12-8)6-1-3-7(14)4-2-6/h1-4,8-16H,5H2/t8-,9-,10-,11-/m0/s1 (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidine-3,4-diol 225.1 10036605 BXGC0030140 n.a C25H38O7 IGZHPMRMPWASLT-VUAVJRAYSA-N CC=C(C(=O)OC[C@]1(O)C[C@@]23C[C@H]1[C@H](O)C[C@@]3(O)[C@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C)C InChI=1S/C25H38O7/c1-5-15(2)19(27)32-14-24(30)13-23-10-7-18-21(3,20(28)29)8-6-9-22(18,4)25(23,31)12-17(26)16(24)11-23/h5,16-18,26,30-31H,6-14H2,1-4H3,(H,28,29)/t16-,17+,18+,21-,22+,23-,24+,25+/m0/s1 450.26 BXGC0030141 silydianin C25H22O10 CYGIJEJDYJOUAN-UHFFFAOYSA-N COc1cc(ccc1O)C1C2COC3(C2C(=CC1C3=O)C1Oc2cc(O)cc(c2C(=O)C1O)O)O InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3 482.12 12442788 BXGC0030142 Lathyrol C20H30O4 SDBITTRHSROXCY-ZVOALYMASA-N C=C1CC[C@H]2[C@H](C2(C)C)/C=C(\C(=O)[C@@]2([C@@H]([C@H]1O)[C@@H](O)[C@H](C2)C)O)/C InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8-/t12-,13-,14+,15-,16-,17-,20+/m0/s1 334.21 6443057 BXGC0030143 7-Hydroxy-4-methoxy-5-methylcoumarin C11H10O4 UMLNUFLSRYJZFA-UHFFFAOYSA-N COc1cc(=O)oc2c1c(C)cc(c2)O InChI=1S/C11H10O4/c1-6-3-7(12)4-9-11(6)8(14-2)5-10(13)15-9/h3-5,12H,1-2H3 7-hydroxy-4-methoxy-5-methylchromen-2-one 206.06 5318268 BXGC0030144 n.a C34H52N2O5 FGQGXSGBJIIKEX-VVWPUUCRSA-N C/C(=C(/[C@H]1C[C@H]2N(C[C@@H]1C(C(C)(C)C)(C)C)CC[C@]12C(=Nc2c1c(O)ccc2)O)\C(=O)OC(C)(C)C)/OC(C)(C)C InChI=1S/C34H52N2O5/c1-20(40-31(5,6)7)26(28(38)41-32(8,9)10)21-18-25-34(27-23(35-29(34)39)14-13-15-24(27)37)16-17-36(25)19-22(21)33(11,12)30(2,3)4/h13-15,21-22,25,37H,16-19H2,1-12H3,(H,35,39)/b26-20+/t21-,22-,25+,34+/m0/s1 568.39 BXGC0030145 (4S)-Kaur-16-ene-7beta,19-diol 7-acetate 19-palmitate C38H64O4 ARZVCSLAOOTNER-QCBCFOTHSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@H](OC(=O)C)[C@]13[C@H]2CC[C@H](C1)C(=C)C3)C InChI=1S/C38H64O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-35(40)41-28-36(4)23-19-24-37(5)32-22-21-31-27-38(32,26-29(31)2)34(25-33(36)37)42-30(3)39/h31-34H,2,6-28H2,1,3-5H3/t31-,32+,33-,34+,36-,37+,38+/m1/s1 584.48 101526599 BXGC0030146 n.a C27H48O QYIXCDOBOSTCEI-ILFYRDGGSA-N CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23+,24+,25+,26+,27-/m1/s1 388.37 BXGC0030147 Pisonin A C11H10O5 YZBKMZJFKYGNON-UHFFFAOYSA-N COc1cc2occc(=O)c2c(c1OC)O InChI=1S/C11H10O5/c1-14-8-5-7-9(6(12)3-4-16-7)10(13)11(8)15-2/h3-5,13H,1-2H3 5-hydroxy-6,7-dimethoxychromen-4-one 222.05 53356511 CHEMBL1802140 BXGC0030148 Isoalantolactone C15H20O2 CVUANYCQTOGILD-QVHKTLOISA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCCC1=C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1 (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 232.15 73285 50433448 CHEMBL137803 BXGC0030149 (+)-copalol C20H34O NERNKRPBSOBEHC-ATPOGHATSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)\C InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m0/s1 (E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol 290.26 10401988 CHEMBL439956 BXGC0030150 (+)-Isootobaphenol C20H22O4 ZTNZPWXCSNAVLW-JGRMJRGVSA-N COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)Cc2c1cc1OCOc1c2 InChI=1S/C20H22O4/c1-11-6-14-8-18-19(24-10-23-18)9-15(14)20(12(11)2)13-4-5-16(21)17(7-13)22-3/h4-5,7-9,11-12,20-21H,6,10H2,1-3H3/t11-,12+,20+/m1/s1 4-[(5S,6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-2-methoxyphenol 326.15 44447181 CHEMBL428239 BXGC0030151 n.a C27H30O16 XFFQVRFGLSBFON-BZARIISDSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m0/s1 610.15 BXGC0030152 n.a C26H50O4 HLPZZZJXJPXFIM-RUZDIDTESA-N CCCCCCCCCCCCCCCC=CC(=O)OC[C@@H](COCCC(C)C)O InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(28)30-23-25(27)22-29-21-20-24(2)3/h18-19,24-25,27H,4-17,20-23H2,1-3H3/t25-/m1/s1 426.37 BXGC0030153 ligustilide C12H14O2 IQVQXVFMNOFTMU-UHFFFAOYSA-N CCCC=C1OC(=O)C2=C1CCC=C2 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3 3-butylidene-4,5-dihydro-2-benzofuran-1-one 190.1 529865 BXGC0030154 [(2R)-oxan-2-yl]methanol C6H12O2 ROTONRWJLXYJBD-ZCFIWIBFSA-N OC[C@H]1CCCCO1 InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2/t6-/m1/s1 [(2R)-oxan-2-yl]methanol 116.08 7057982 BXGC0030155 n.a C25H38O7 GFAQUYIQNBAVAL-DQNQFKTASA-N OC/C/1=C/C[C@@](C)(CC[C@@H](C(O)(C)C)O)/C=C/[C@@H]([C@@](/C=C/C1=O)(C)O)OC(=O)C=C(C)C InChI=1S/C25H38O7/c1-17(2)15-22(29)32-21-10-13-24(5,12-9-20(28)23(3,4)30)11-7-18(16-26)19(27)8-14-25(21,6)31/h7-8,10,13-15,20-21,26,28,30-31H,9,11-12,16H2,1-6H3/b13-10+,14-8+,18-7-/t20-,21-,24-,25-/m0/s1 450.26 BXGC0030156 Bicyclogermacrene C15H24 VPDZRSSKICPUEY-BFPRWLMKSA-N C/C/1=C\CC/C(=C/C2C(CC1)C2(C)C)/C InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+ (4E,8E)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene 204.19 5315347 BXGC0030157 falcarinol C17H24O UGJAEDFOKNAMQD-UHFFFAOYSA-N CCCCCCCC=CCC#CC#CC(C=C)O InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3 heptadeca-1,9-dien-4,6-diyn-3-ol 244.18 3322 BXGC0030158 Thalidasine C39H44N2O7 SVQMVSCWYACSCP-KYJUHHDHSA-N COc1cc2CCN([C@@H]3c2c(c1OC)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 652.31 159795 CHEMBL506593 BXGC0030159 Pinicolic acid C30H46O3 XLPAINGDLCDYQV-GHRFVABYSA-N CC(=CCCC(C1CC[C@]2([C@@]1(C)CCC1=C2CCC2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20?,21?,24?,28-,29+,30-/m1/s1 6-methyl-2-[(10S,13S,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid 454.34 11854305 BXGC0030160 Ardisianoside H C70H114O37 WCJAQHZDGNSJBM-BNJUBNBQSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)C(=O)O3)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1 InChI=1S/C70H114O37/c1-64(2)14-15-69-34(16-64)70(107-63(69)92)13-9-33-66(5)11-10-36(65(3,4)32(66)8-12-67(33,6)68(70,7)17-35(69)77)101-61-54(105-59-49(90)45(86)40(81)28(20-73)97-59)42(83)31(24-94-61)100-62-55(106-56-46(87)37(78)25(76)23-93-56)52(41(82)29(2 1546.7 16109782 CHEMBL374043 BXGC0030161 Hexyl isononanoate C15H30O2 LVSHDMOMAPXAMA-UHFFFAOYSA-N CCCCCCOC(=O)CCCCCC(C)C InChI=1S/C15H30O2/c1-4-5-6-10-13-17-15(16)12-9-7-8-11-14(2)3/h14H,4-13H2,1-3H3 hexyl 7-methyloctanoate 242.22 57354351 BXGC0030162 alpha-Santalal C15H22O SHEUEEZGXLCROM-YHYXMXQVSA-N O=C/C(=C\CCC1(C)C2CC3C1(C)C3C2)/C InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5- (Z)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methylpent-2-enal 218.17 5321103 BXGC0030163 NIGAKILACTONE A C21H30O6 ZIVURVYGGHVTQO-CUCOLZSJSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14,16-18,23-24H,7-8H2,1-5H3/t9-,10-,11+,12+,14-,16+,17-,18+,20-,21+/m1/s1 378.2 10452259 BXGC0030164 cudraxanthone H C23H24O5 VGCAJFOJSSFOSL-UHFFFAOYSA-N CC(=CCc1c(O)ccc2c1c(=O)c1c(o2)c(CC=C(C)C)c(cc1O)O)C InChI=1S/C23H24O5/c1-12(2)5-7-14-16(24)9-10-19-20(14)22(27)21-18(26)11-17(25)15(23(21)28-19)8-6-13(3)4/h5-6,9-11,24-26H,7-8H2,1-4H3 2,6,8-trihydroxy-1,5-bis(3-methylbut-2-enyl)xanthen-9-one 380.16 11211194 69606 CHEMBL514057 BXGC0030165 n.a C18H18O5 TYFJTEPDESMEHE-OAHLLOKOSA-N COc1ccc(cc1)CC[C@H]1OC(=O)c2c(C1)cc(cc2O)O InChI=1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m1/s1 314.12 BXGC0030166 vincosamide C26H30N2O8 LBRPLJCNRZUXLS-AZVRXDBZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)C[C@H]2N(C3=O)CCc3c2[nH]c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1 498.2 10163855 BXGC0030167 n.a C30H48O2 IXBAWFNSWVWXAS-UUKUQQAMSA-N O=CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H48O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22-,23+,24+,25-,27-,28-,29+,30+/m0/s1 440.37 BXGC0030168 8-O-Methyl-7-hydroxyaloin A C22H24O10 HDIOAZQFHQKMAI-XEFJUWELSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@H]1c2cc(CO)cc(c2C(=O)c2c1ccc(c2OC)O)O InChI=1S/C22H24O10/c1-31-21-11(25)3-2-9-14(22-20(30)19(29)17(27)13(7-24)32-22)10-4-8(6-23)5-12(26)15(10)18(28)16(9)21/h2-5,13-14,17,19-20,22-27,29-30H,6-7H2,1H3/t13-,14+,17-,19+,20-,22+/m1/s1 (10S)-2,8-dihydroxy-6-(hydroxymethyl)-1-methoxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 448.14 101713462 BXGC0030169 n.a C30H48O2 KYMOMWTYLQPYDQ-RIEYLWBASA-N O=C1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H48O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19,21-23H,9-18H2,1-8H3/t19-,21-,22+,23+,26+,27+,28+,29+,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicene-2,3-dione 440.37 15081673 BXGC0030170 fargesin C21H22O6 AWOGQCSIVCQXBT-LATRNWQMSA-N COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m0/s1 5-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole 370.14 10926754 CHEMBL2442732 BXGC0030171 Arctiin C27H34O11 XOJVHLIYNSOZOO-UHFFFAOYSA-N OCC1OC(Oc2ccc(cc2OC)CC2C(=O)OCC2Cc2ccc(c(c2)OC)OC)C(C(C1O)O)O InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3 4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 534.21 3660596 BXGC0030172 3,5,4'-Trihydroxy-6,7,3'-Trimethoxyflavone C18H16O8 RQJFJWHHIIPKGW-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)OC)O)c(c(=O)c2c(c1OC)O)O InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-16(22)14(20)13-11(26-17)7-12(24-2)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one 360.08 6453535 CHEMBL3325484 BXGC0030173 3-Methyl-2-pentanone C6H12O UIHCLUNTQKBZGK-UHFFFAOYSA-N CCC(C(=O)C)C InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3 3-methylpentan-2-one 100.09 11262 CHEMBL3182903 BXGC0030174 n.a C20H28O4 OQLCWZJEAYGVQE-PYMHPSGOSA-N O=C1O[C@H]2[C@@H]3[C@]1(C)CCC[C@]3(C)[C@]1([C@@H](C2)C)CC[C@@]2(O1)COC=C2 InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15-,17+,18+,19+,20-/m1/s1 332.2 BXGC0030175 Arillatose A C34H40O19 OCVFJQNGAYADOC-RFMXYTLQSA-N OC[C@H]1O[C@@]2([C@H]([C@@H]1O)OC(=O)C1=Cc3cc(OC)c(c(c3[C@@H]([C@H]1C(=O)OC[C@H]1O[C@H](O2)[C@H](O)[C@H]([C@@H]1O)O)c1cc(OC)c(c(c1)OC)O)OC)O)CO InChI=1S/C34H40O19/c1-45-15-7-13(8-16(46-2)23(15)37)20-21-12(6-17(47-3)25(39)29(21)48-4)5-14-22(20)32(44)49-10-19-24(38)27(41)28(42)33(50-19)53-34(11-36)30(51-31(14)43)26(40)18(9-35)52-34/h5-8,18-20,22,24,26-28,30,33,35-42H,9-11H2,1-4H3/t18-,19-,20+,22+,2 752.22 21606606 BXGC0030176 Vanillate C8H8O4 WKOLLVMJNQIZCI-UHFFFAOYSA-M COc1cc(ccc1[O-])C(=O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 4-carboxy-2-methoxyphenolate 167.03 54675858 DB02130 VNL BXGC0030177 4-[(2S,3R)-4-(3,4-Dimethoxyphenyl)-2,3-Dimethylbutyl]-2-Methoxyphenol C21H28O4 NNYAKQAKXHZMKI-LSDHHAIUSA-N COc1cc(ccc1OC)C[C@H]([C@H](Cc1ccc(c(c1)OC)O)C)C InChI=1S/C21H28O4/c1-14(10-16-6-8-18(22)20(12-16)24-4)15(2)11-17-7-9-19(23-3)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m0/s1 4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol 344.2 476859 CHEMBL323350 BXGC0030178 n.a C59H94O29S HKJLUUSICJIWJZ-IZFZGTEHSA-M OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@]34[C@@]2(C)CC[C@@H]4[C@](OC3=O)(C)C/C=C/C(O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O InChI=1S/C59H94O29S/c1-25-43(83-50-42(70)45(37(65)30(22-61)81-50)84-49-41(69)44(76-9)36(64)29(21-60)80-49)40(68)47(85-48-39(67)35(63)28(62)23-77-48)52(79-25)86-46-38(66)31(88-89(73,74)75)24-78-51(46)82-34-15-18-56(6)26-13-20-59-33(58(8,87-53(59)71)17-10-1 1297.55 BXGC0030179 n.a C15H24O2 POFBBUXEVOLQSV-VHDGCEQUSA-N CC([C@H]1CCC(=C)[C@H]2O[C@](CC1=O)(C)CC2)C InChI=1S/C15H24O2/c1-10(2)12-6-5-11(3)14-7-8-15(4,17-14)9-13(12)16/h10,12,14H,3,5-9H2,1-2,4H3/t12-,14+,15-/m1/s1 236.18 BXGC0030180 hexanoylcarnitine C13H25NO4 VVPRQWTYSNDTEA-UHFFFAOYSA-N CCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)[O-] InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3 3-hexanoyloxy-4-(trimethylazaniumyl)butanoate 259.18 6426853 BXGC0030181 n.a C15H16O6 GDNDWFIQOXRVDM-HWJBBNHMSA-N O[C@@H]1CC[C@@](CC1)(O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C15H16O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h5-8,16-18,20H,1-4H2/t8-,15+ 292.09 BXGC0030182 seneciphyllinine C20H25NO6 CTCKXBIRQMSUIU-BYVYPXNKSA-N C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-/m1/s1 375.17 15120074 BXGC0030183 gitogenin C27H44O4 FWCXELAAYFYCSR-RYKNUXCGSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1 432.32 441887 CHEMBL1770687 BXGC0030184 tetrahydrofurfuryl alcohol C5H10O2 BSYVTEYKTMYBMK-UHFFFAOYSA-N OCC1CCCO1 InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2 oxolan-2-ylmethanol 102.07 7360 CHEMBL2287521 BXGC0030185 Scortechinone I C35H44O10 WLNGEHPSYXBRGK-QBKFYMRTSA-N CO[C@H]1[C@@H]2C(=O)c3c(O[C@@]42[C@@H]2C[C@@]1(OC)C(=O)[C@@]4(C/C=C(\C(=O)O)/C)OC2(C)C)c1c(c(c3O)CC=C(C)C)O[C@@H](C1(C)C)C InChI=1S/C35H44O10/c1-16(2)11-12-19-24(36)21-25(37)22-28(41-9)33(42-10)15-20-32(7,8)45-34(30(33)40,14-13-17(3)29(38)39)35(20,22)44-27(21)23-26(19)43-18(4)31(23,5)6/h11,13,18,20,22,28,36H,12,14-15H2,1-10H3,(H,38,39)/b17-13-/t18-,20-,22+,28+,33+,34-,35-/m1/ 624.29 44559181 CHEMBL500571 BXGC0030186 Methyl triacontanate C31H62O2 BIRUBGLRQLAEFF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3 methyl triacontanoate 466.47 12400 BXGC0030187 n.a C32H52O4 QHMLMONETUGTOY-LOWDKUBKSA-N CO[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)OC)C InChI=1S/C32H52O4/c1-19-12-15-32(27(34)36-9)17-16-30(6)21(25(32)20(19)2)10-11-24-29(5)18-22(35-8)26(33)28(3,4)23(29)13-14-31(24,30)7/h10,19-20,22-26,33H,11-18H2,1-9H3/t19-,20+,22-,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1 500.39 BXGC0030188 QUININONE C20H22N2O2 SRFCUPVBYYAMIL-IQUTYRLHSA-N C=C[C@H]1CN2CC[C@@H]1C[C@@H]2C(=O)c1ccnc2c1cc(OC)cc2 InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14+,19+/m0/s1 [(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanone 322.17 11869438 BXGC0030189 15-Hydroxy-8alpha,12alpha-epidioxyabieta-13-ene-19-oic acid methyl ester C21H32O5 IOWHRFKVRZOMCP-DETUAXERSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CC[C@]13[C@@H]2C[C@H](OO1)C(=C3)C(O)(C)C)C InChI=1S/C21H32O5/c1-18(2,23)13-12-21-10-7-15-19(3,16(21)11-14(13)25-26-21)8-6-9-20(15,4)17(22)24-5/h12,14-16,23H,6-11H2,1-5H3/t14-,15+,16+,19-,20-,21-/m0/s1 364.22 12149369 BXGC0030190 n.a C14H21NO4 UARHSYWEZRAIGU-DGJRKYIQSA-N COc1cc(ccc1OC)[C@H]1[C@@H](O)[C@H]([C@H](N1C)O)C InChI=1S/C14H21NO4/c1-8-13(16)12(15(2)14(8)17)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12+,13+,14-/m1/s1 267.15 BXGC0030191 n.a C31H46O10 GKTXURNRIDXUNG-QLZZVTGESA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)CO)C InChI=1S/C31H46O10/c1-18(10-11-24(37-6)21-8-7-9-22(33)12-21)28-20(3)25-15-31(40-28)29(4,5)14-19(2)30(36,41-31)16-27(35)38-23(17-32)13-26(34)39-25/h7-9,12,18-20,23-25,28,32-33,36H,10-11,13-17H2,1-6H3/t18-,19+,20-,23+,24-,25-,28+,30-,31-/m0/s1 578.31 23247200 BXGC0030192 n.a C60H80O8 IPICJMATVGQMIL-IYHBLLMHSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@H]([C@]1(CC2)C)C=Cc1c3cc2O[C@]3(O)C(=O)C=C4C(=CC=C5[C@@]4(C)CC[C@@]4([C@]5(C)CC[C@@]5([C@H]4C[C@@](C)(CC5)C(=O)OC)C)C)[C@@]3(Oc2c1C)C)C)C InChI=1S/C60H80O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-18,3 928.59 BXGC0030193 Aristoloterpenate-I C32H31NO8 CNCKKGCRDGSHDH-PTDIUHGLSA-N O=C/C/1=C\[C@@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)N(=O)=O InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14-/t22-/m1/s1 [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate 557.2 10347702 CHEMBL505464 BXGC0030194 euscaphic acid C30H48O5 OXVUXGFZHDKYLS-SPQMEPECSA-N O[C@@H]1C[C@@]2(C)C(C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20?,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,10S,11R,12aR,14bR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 73645 BXGC0030195 n.a C17H25NO4 WKNQKPAPFFKRBJ-DPMUJHKHSA-N CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@]13[C@@]4([C@@]2(O)CC[C@@H]4CN3CCO1)C)C InChI=1S/C17H25NO4/c1-9(2)11-12-14(19)22-13(11)17-15(3)10(4-5-16(12,15)20)8-18(17)6-7-21-17/h9-13,20H,4-8H2,1-3H3/t10-,11+,12-,13-,15+,16-,17+/m1/s1 307.18 BXGC0030196 pichtosin C12H20O2 KGEKLUUHTZCSIP-YZRBJQDESA-N CC(=O)O[C@H]1CC2C(C1(C)CC2)(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1 [(3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 196.15 443131 BXGC0030197 Prostaglandin B1 C20H32O4 YBHMPNRDOVPQIN-VSOYFRJCSA-N CCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1)O InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoic acid 336.23 5280388 CHEMBL1561148 BXGC0030198 n.a C30H50O2 AJBZENLMTKDAEK-IQABTIBQSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30+/m0/s1 442.38 BXGC0030199 isatisine A C22H18N2O6 GESJIKYYEGPJJU-PYDYAWQMSA-N OC[C@@H]1O[C@H]2[C@]([C@H]1O)(O)C(=O)N1[C@]2(C(=O)c2c1cccc2)c1c[nH]c2c1cccc2 InChI=1S/C22H18N2O6/c25-10-16-18(27)22(29)19(30-16)21(13-9-23-14-7-3-1-5-11(13)14)17(26)12-6-2-4-8-15(12)24(21)20(22)28/h1-9,16,18-19,23,25,27,29H,10H2/t16-,18-,19+,21-,22-/m0/s1 406.12 45112299 BXGC0030200 n.a C25H34O10 PQPQHRILMGMCBX-PMEUIPBUSA-N OC[C@@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(c(c2)O)O)O)CCc2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-18(9-4-14-1-6-16(27)7-2-14)12-17(28)8-3-15-5-10-19(29)20(30)11-15/h1-2,5-7,10-11,17-18,21-33H,3-4,8-9,12-13H2/t17-,18-,21+,22-,23+,24+,25-/m1/s1 494.22 BXGC0030201 7-hexadecenal C16H30O BLJFSPZWKBTYHR-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCC=O InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,16H,2-8,11-15H2,1H3/b10-9+ (E)-hexadec-7-enal 238.23 5283374 BXGC0030202 Yadanzioside G C36H48O18 YNYBTCKMNHXXGZ-CYIYFLOKSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h8,10,14,16,18-19,22-29,31,37,41-45H,9,11-12H2,1-7H3/b13-8+/t14- 768.28 101659161 BXGC0030203 Germacrone4,5-epoxide C15H22O2 DWGVRYKQVZGSIB-ZRDDCUNGSA-N C/C/1=C/CC[C@]2(C)O[C@H]2CC(=C(C)C)C(=O)C1 InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/b11-6-/t14-,15-/m0/s1 (1S,6Z,10S)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one 234.16 13922653 BXGC0030204 anisodamine C17H23NO4 WTQYWNWRJNXDEG-JFHNLXQASA-N OC[C@H](c1ccccc1)C(=O)OC1C[C@H]2CC(C(C1)N2C)O InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13?,14+,15?,16?/m0/s1 [(1R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate 305.16 5701991 BXGC0030205 2-Hexyl-5-methylresorcinol C13H20O2 XPKLONXIXRADCG-UHFFFAOYSA-N CCCCCCc1c(O)cc(cc1O)C InChI=1S/C13H20O2/c1-3-4-5-6-7-11-12(14)8-10(2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3 2-hexyl-5-methylbenzene-1,3-diol 208.15 11535811 CHEMBL496836 BXGC0030206 triptotriterpenic acid A C30H48O4 JTBGJQZJEYVBJZ-YLXTXNMFSA-N O[C@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1 (2S,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 472.36 21594203 50242240 CHEMBL458310 BXGC0030207 obtusenyne C15H20BrClO XNLVYZURWKMAIT-XPEVOSFMSA-N CC[C@@H]1O[C@@H](C/C=C\C#C)[C@@H](Cl)C/C=C\C[C@@H]1Br InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)10-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7-/t12-,13-,14-,15-/m0/s1 (2S,3S,5Z,8S,9S)-3-bromo-8-chloro-2-ethyl-9-[(Z)-pent-2-en-4-ynyl]-2,3,4,7,8,9-hexahydrooxonine 330.04 11002075 BXGC0030208 3-beta-D-Glucopyranosyl-2,3',4,4',6-pentahydroxybenzophenone C19H20O11 VYGJDASIWDWDAM-ZJKJAXBQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O InChI=1S/C19H20O11/c20-5-11-15(26)17(28)18(29)19(30-11)13-10(24)4-9(23)12(16(13)27)14(25)6-1-2-7(21)8(22)3-6/h1-4,11,15,17-24,26-29H,5H2/t11-,15-,17+,18-,19+/m1/s1 (3,4-dihydroxyphenyl)-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone 424.1 101538363 CHEMBL3358631 BXGC0030209 Dibromphakellin C11H11Br2N5O MKCFBJDWCJAOTN-KOLCDFICSA-N N=C1N[C@H]2[C@]3(N1)CCCN3C(=O)c1n2c(Br)c(c1)Br InChI=1S/C11H11Br2N5O/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13/h4,9H,1-3H2,(H3,14,15,16)/t9-,11+/m1/s1 386.93 54076536 CHEMBL609329 BXGC0030210 N-Coumaroyl-L-aspartic acid C13H13NO6 FKBRNPNAUOXZMQ-YVGDHZEHSA-N OC(=O)C[C@@H](C(=O)O)N=C(/C=C/c1ccc(cc1)O)O InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+/t10-/m0/s1 (2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanedioic acid 279.07 68537088 CHEMBL4237812 BXGC0030211 n.a C20H28O5 BBTJIIHQEYXNCL-OAAASAAISA-N OC[C@@H]1C(C)(C)[C@@H](O)CC[C@@]21COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O InChI=1S/C20H28O5/c1-11-12-4-5-13-19(7-6-15(22)18(2,3)14(19)9-21)10-25-17(24)20(13,8-12)16(11)23/h12-15,21-22H,1,4-10H2,2-3H3/t12-,13+,14-,15+,19-,20+/m1/s1 348.19 BXGC0030212 2,5,9-Trimethyldecane C13H28 YKAQOUURBLPHIN-UHFFFAOYSA-N CC(CCC(C)C)CCCC(C)C InChI=1S/C13H28/c1-11(2)7-6-8-13(5)10-9-12(3)4/h11-13H,6-10H2,1-5H3 2,5,9-trimethyldecane 184.22 522020 BXGC0030213 Jezonocinol B C29H24O10 BCIBEYSHPVFKBY-FRRISVFZSA-N Oc1cc(O)cc(c1)[C@H]1c2c(O[C@@H]1c1ccc(c(c1)O)O)cc(c1c2O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O)O InChI=1S/C29H24O10/c30-15-5-14(6-16(31)9-15)25-26-24(38-28(25)13-2-4-19(33)22(36)8-13)11-20(34)17-10-23(37)27(39-29(17)26)12-1-3-18(32)21(35)7-12/h1-9,11,23,25,27-28,30-37H,10H2/t23-,25-,27+,28+/m0/s1 (2R,3S,8S,9S)-2,8-bis(3,4-dihydroxyphenyl)-9-(3,5-dihydroxyphenyl)-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromene-3,5-diol 532.14 23634534 CHEMBL253154 BXGC0030214 n.a C17H24O10 CSKKDSFETGLMSB-MXIAYOPSSA-N O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11+,12+,13-,14+,16+,17-/m1/s1 388.14 BXGC0030215 Cneorin-NP36 C30H46O3 AQUMMBMETGRMAU-LQJOTZTKSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H]1O[C@@H]1[C@@H]1OC1(C)C InChI=1S/C30H46O3/c1-17(23-24(32-23)25-27(4,5)33-25)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24+,25+,28-,29+,30-/m1/s1 (5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(2S,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 454.34 14136871 CHEMBL1835429 BXGC0030216 fern-9(11)-ene C30H50 ZHDRLFGZQZCZKX-BQOUFORSSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24+,25-,27-,28-,29-,30+/m1/s1 (3R,3aR,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene 410.39 441679 BXGC0030217 Burttinonedehydrate C26H28O5 NCRSCUAICIRLHP-DRGXBFSJSA-N COc1c(CC=C(C)C)cc(cc1/C=C/C(=C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C26H28O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-8,10-13,23,27-28H,1,9,14H2,2-5H3/b8-6+/t23-/m0/s1 (2S)-5,7-dihydroxy-2-[4-methoxy-3-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 420.19 12098451 50274993 CHEMBL513969 BXGC0030218 n.a C47H70O16 JVLMYWWTHPAGCY-BKHOONJOSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C47H70O16/c1-24-39(51)33(56-7)22-38(57-24)63-41-26(3)59-37(21-32(41)50)62-40-25(2)58-36(20-31(40)49)60-30-14-15-43(5)29(19-30)13-16-46(54)34(43)23-35(61-42(52)28-11-9-8-10-12-28)44(6)45(53,27(4)48)17-18-47(44,46)55/h8-13,24-27,30-41,48-51,53-55H, [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4 890.47 101841584 BXGC0030219 n.a C36H52O13 NXJOCELNFPGKIV-UPRAZBGDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21-,22-,23+ 692.34 BXGC0030220 4-[2abeta,7aalpha-Dimethyl-5beta-isopropenyl-1abeta,2,2a,3,4,5,5aalpha,6,7,7a-decahydro-1H-cyclopropa[f]azulene-1alpha-yl]-2-butanone C20H32O IYGSYYKRAFVBEL-XGXHKTLJSA-N CC(=O)CC[C@@H]1[C@H]2[C@@]1(C)CC[C@H]1[C@@](C2)(C)CC[C@H]1C(=C)C InChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-18-17(7-6-14(3)21)20(18,5)11-9-16(15)19/h15-18H,1,6-12H2,2-5H3/t15-,16+,17+,18-,19-,20-/m0/s1 4-[(1R,1aS,2aS,5R,5aR,7aS)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one 288.25 101805159 BXGC0030221 (+)-beta-Pinene C10H16 WTARULDDTDQWMU-RKDXNWHRSA-N C=C1CC[C@@H]2C[C@H]1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 (1R,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptane 136.13 10290825 CHEMBL2269085 BXGC0030222 (6aR,12aalpha)-2,3-Dimethoxy-6a,12a-dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran C18H16O6 HPRCMYHWQYUZKB-VOJFVSQTSA-N COc1cc2OC[C@@H]3[C@H](c2cc1OC)Oc1c3cc2c(c1)OCO2 InChI=1S/C18H16O6/c1-19-14-4-10-12(5-15(14)20-2)21-7-11-9-3-16-17(23-8-22-16)6-13(9)24-18(10)11/h3-6,11,18H,7-8H2,1-2H3/t11-,18-/m0/s1 328.09 44584106 CHEMBL465809 BXGC0030223 HGOLJZZEGFBRMR-WEVVVXLNSA-N C16H25NO5 HGOLJZZEGFBRMR-WEVVVXLNSA-N CCC(=O)OC1C2CC(CC(C1O)N2C)OC(=O)/C(=C/C)/C InChI=1S/C16H25NO5/c1-5-9(3)16(20)21-10-7-11-14(19)15(22-13(18)6-2)12(8-10)17(11)4/h5,10-12,14-15,19H,6-8H2,1-4H3/b9-5+ (7-hydroxy-8-methyl-6-propanoyloxy-8-azabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate 311.17 91700480 BXGC0030224 dinosterol C30H52O LPFIPZJIWTZLEY-DAABMGJCSA-N CC([C@H](/C(=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)/C)C)C InChI=1S/C30H52O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-18,20-28,31H,9-16H2,1-8H3/b19-17+/t20-,21-,22+,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 428.4 6441076 BXGC0030225 Guan-fu base A C24H31NO6 OGNUSOJAYIHLNS-FODRTREWSA-N CC(=O)O[C@H]1C[C@@]2(C)CN3C4[C@@]5(C1)[C@@H]2[C@@H]3C[C@@]12[C@H]5[C@H](O)[C@H]([C@H]([C@]41O)OC(=O)C)C(=C)C2 InChI=1S/C24H31NO6/c1-10-5-22-8-14-17-21(4)6-13(30-11(2)26)7-23(17)18(22)16(28)15(10)19(31-12(3)27)24(22,29)20(23)25(14)9-21/h13-20,28-29H,1,5-9H2,2-4H3/t13-,14-,15+,16+,17+,18+,19+,20?,21-,22-,23-,24-/m0/s1 429.22 6917802 BXGC0030226 n.a C11H12O4 KZXFFWHBUZGTRE-LURJTMIESA-N COc1cc(OC)c2c(c1)[C@H](C)OC2=O InChI=1S/C11H12O4/c1-6-8-4-7(13-2)5-9(14-3)10(8)11(12)15-6/h4-6H,1-3H3/t6-/m0/s1 208.07 BXGC0030227 Taspine C20H19NO6 MTAWKURMWOXCEO-UHFFFAOYSA-N COc1cc(CCN(C)C)c2c3c1oc(=O)c1c3c(oc2=O)c(cc1)OC InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3 369.12 215159 50241808 CHEMBL470867 BXGC0030228 n.a C30H48O3 QGJZLNKBHJESQX-SILQXMKOSA-N CC(=C)[C@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 456.36 BXGC0030229 n.a C29H60O2 DOWKETVLGQEPMI-WDYNHAJCSA-N CCCCCCCCCCCCCCCCCCC[C@@H](CCCC[C@@H](CCCC)O)O InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(31)27-23-22-26-28(30)24-6-4-2/h28-31H,3-27H2,1-2H3/t28-,29+/m1/s1 440.46 BXGC0030230 Neohecogenin C28H44O4 PSLDGUSFVAQHTC-NKLIXHLWSA-N C[C@H]1CC[C@@]2(OC1)O[C@@]1([C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C)C InChI=1S/C28H44O4/c1-16-8-11-28(31-15-16)17(2)24-26(4,32-28)14-22-20-7-6-18-12-19(29)9-10-25(18,3)21(20)13-23(30)27(22,24)5/h16-22,24,29H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22-,24-,25-,26-,27+,28+/m0/s1 444.32 90473944 BXGC0030231 Z-senegasaponin a C74H110O35 MHKVFEQHYBEOHA-OMUNMRBTSA-N COc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC InChI=1S/C74H110O35/c1-31-54(104-43(80)16-11-33-9-12-34(96-8)13-10-33)52(89)57(107-63-53(90)56(106-65-58(91)74(95,29-78)30-98-65)55(32(2)99-63)105-60-49(86)46(83)40(27-97-60)103-61-50(87)47(84)44(81)38(25-75)101-61)64(100-31)109-67(94)72-20-19-68(3,4)23-3 (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy 1558.68 86289100 BXGC0030232 n.a C23H37NO KZDQCMANBVVZQK-PRHZQJPMSA-N CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@H](OC2)C)C1)C)C InChI=1S/C23H37NO/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25-15/h5,15,17-21H,6-14H2,1-4H3/t15-,17+,18-,19-,20+,21+,22+,23+/m1/s1 343.29 BXGC0030233 Iguestol C21H32O3 NYUISWIGTHHXEG-PAXLWEDBSA-N COc1c(O)c2c(cc1C(C)C)C[C@@H]([C@@H]1[C@]2(C)CCCC1(C)C)O InChI=1S/C21H32O3/c1-12(2)14-10-13-11-15(22)19-20(3,4)8-7-9-21(19,5)16(13)17(23)18(14)24-6/h10,12,15,19,22-23H,7-9,11H2,1-6H3/t15-,19-,21+/m0/s1 (4bS,8aS,9S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol 332.24 56666273 CHEMBL1813344 BXGC0030234 Valerenic acid C15H22O2 FEBNTWHYQKGEIQ-WOZCTFBPSA-N C[C@H]1CC[C@@H](C2=C(CCC12)C)/C=C(/C(=O)O)\C InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13?/m0/s1 (E)-3-[(4R,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid 234.16 42608162 BXGC0030235 Cucurbitine C5H10N2O2 DWAKXSZUASEUHH-YFKPBYRVSA-N OC(=O)[C@@]1(N)CNCC1 InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m0/s1 (3S)-3-aminopyrrolidin-1-ium-3-carboxylate 130.07 11029875 BXGC0030236 Deoxymannojirimycin C6H13NO4 LXBIFEVIBLOUGU-KVTDHHQDSA-N OC[C@H]1NC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 (2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol 163.08 72258 DB03955 DMJ 50065259 CHEMBL84844 BXGC0030237 n.a C30H50O4 IACGAAXNDKIGSX-ZVAMACQUSA-N OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)(C)C InChI=1S/C30H50O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24+,26-,27-,28+,29+,30+/m0/s1 (3S,4R,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol 474.37 21594139 BXGC0030238 8,11-Dihydro-15-hydroxylaurene C15H22O FFSGCOHFSZTTRC-SWLSCSKDSA-N C[C@]1(CCC(=C)[C@@H]1C)C1=CCC(=CC1)CO InChI=1S/C15H22O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4,7,12,16H,1,5-6,8-10H2,2-3H3/t12-,15+/m0/s1 [4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]cyclohexa-1,4-dien-1-yl]methanol 218.17 23426953 BXGC0030239 Denthyrsinone C31H22O8 YJAVEJWPLMWCCZ-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)ccc1c2c(cc(c1)O)c1c(OC)cc(c2c1ccc1c2ccc(c1OC)O)O InChI=1S/C31H22O8/c1-37-24-12-22(34)27-16-8-9-21(33)31(39-3)17(16)6-7-18(27)28(24)20-11-15(32)10-14-4-5-19-29(26(14)20)23(35)13-25(38-2)30(19)36/h4-13,32-34H,1-3H3 5-(4,7-dihydroxy-2,8-dimethoxyphenanthren-1-yl)-7-hydroxy-2-methoxyphenanthrene-1,4-dione 522.13 11352948 BXGC0030240 n.a C46H52O24 HNDNHPSSGZMZCA-KYHTUJAGSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(C)c(OC(=O)C)c(c(c2[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C46H52O24/c1-19-36(60-22(4)49)33(35(57)30-15-13-12-14-16-30)40(63-25(7)52)34(41-44(66-28(10)55)42(64-26(8)53)38(61-23(5)50)31(68-41)17-58-20(2)47)37(19)70-46-45(67-29(11)56)43(65-27(9)54)39(62-24(6)51)32(69-46)18-59-21(3)48/h12-16,31-32,38-39,41- 988.28 BXGC0030241 NSC59932 C17H22O3 DWHTYLMRWXUGJL-DJIMGWMZSA-N Oc1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h5-6,10,14,18H,3-4,7-9H2,1-2H3,(H,19,20)/t14-,16-,17-/m1/s1 (1R,4aS,10aR)-7-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 274.16 11558144 BXGC0030242 7-Hydroxyemodin 1-O -beta-D-glucopyranoside C21H20O11 YWSCBJNWSOBUMF-LWWDZUOHSA-N OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)c2c(C3=O)cc(c(c2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c1-6-2-7-12(17(27)13-8(14(7)24)4-9(23)15(25)18(13)28)10(3-6)31-21-20(30)19(29)16(26)11(5-22)32-21/h2-4,11,16,19-23,25-26,28-30H,5H2,1H3/t11-,16-,19+,20-,21-/m1/s1 1,2,3-trihydroxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 448.1 101789907 BXGC0030243 Cryptophycin 176 C33H39ClN2O8 ZOBPQYRFOOKIQZ-JZZSZVNESA-N CC(C[C@@H]1OC(=O)CCN=C(O)[C@@H](Cc2ccc(c(c2)Cl)O)N=C(/C=C/C[C@H](OC1=O)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C)O)C InChI=1S/C33H39ClN2O8/c1-19(2)16-27-33(41)43-26(20(3)30-31(44-30)22-8-5-4-6-9-22)10-7-11-28(38)36-24(32(40)35-15-14-29(39)42-27)18-21-12-13-25(37)23(34)17-21/h4-9,11-13,17,19-20,24,26-27,30-31,37H,10,14-16,18H2,1-3H3,(H,35,40)(H,36,38)/b11-7+/t20-,24+,26- (3S,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 626.24 21591965 CHEMBL452431 BXGC0030244 Methylprotodioscin C52H86O22 HSSJYSJXBOCKQM-GVTGEURHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H] InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)6 1062.56 11263254 CHEMBL453625 BXGC0030245 opercurin A C38H56O13 PQOVWWZVVIGRPP-VAQRSBOCSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@]4(C)C(=O)C[C@]5([C@@]([C@@H]4CC=C3C(C2=O)(C)C)(C)C[C@H]([C@@H]5[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,2 [(E,6R)-6-hydroxy-6-[(2R,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en 720.37 11456833 BXGC0030246 (2R,3S,5R)-2,3-epoxy-6,9-humuladien-5-ol-8-one C15H22O3 RTKZIRJGSBHFAV-VLROITNISA-N O[C@H]1/C=C(\C)/C(=O)/C=C/C(C[C@@H]2[C@](C1)(C)O2)(C)C InChI=1S/C15H22O3/c1-10-7-11(16)8-15(4)13(18-15)9-14(2,3)6-5-12(10)17/h5-7,11,13,16H,8-9H2,1-4H3/b6-5+,10-7+/t11-,13+,15+/m0/s1 (1R,4E,7E,9R,11R)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one 250.16 11218910 50242098 CHEMBL503727 BXGC0030247 Schisandrol B C23H28O7 YVMJUSKDPJGDHW-ZYYDUNOVSA-N COc1cc2CC(C)C(C)[C@H](c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1)O InChI=1S/C23H28O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12,19,24H,7,10H2,1-6H3/t11?,12?,19-/m1/s1 416.18 45356879 BXGC0030248 2-(4-Hydroxyphenyl)Chromen-4-One C15H10O3 SHGLJXBLXNNCTE-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cccc2 InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H 2-(4-hydroxyphenyl)chromen-4-one 238.06 229016 50011446 CHEMBL327209 BXGC0030249 n.a C30H16O8 BTXNYTINYBABQR-UHFFFAOYSA-L [O-]c1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)[O-])O InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3/p-2 502.07 BXGC0030250 hirsutic acid C C15H20O4 IZLOHISHEUGGDJ-BLYYJXBTSA-N O[C@H]1[C@H]2O[C@]32[C@](C1=C)(C)[C@H]1[C@@H](C3)C[C@](C1)(C)C(=O)O InChI=1S/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8-,9-,10-,11-,13+,14+,15-/m1/s1 264.14 442376 BXGC0030251 Deoxytrillenoside C47H72O21 PQDMEOZQLCZMOM-PMCXVWKSSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=C4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)OC[C@@H]([C@H]([C@@H]3O)O)C)C2)C)O[C@H]([C@@H]1O)C InChI=1S/C47H72O21/c1-18-13-62-47(39(56)31(18)51)19(2)30-24-7-8-26-23(25(24)12-29(30)68-47)6-5-21-11-22(9-10-45(21,26)4)64-43-38(36(28(50)15-60-43)65-41-34(54)33(53)27(49)14-59-41)67-42-35(55)37(32(52)20(3)63-42)66-44-40(57)46(58,16-48)17-61-44/h5,18-20,2 972.46 102403271 BXGC0030252 3,4-dimethoxycinnamyl alcohol C11H14O3 OYICGYUCCHVYRR-ONEGZZNKSA-N OC/C=C/c1ccc(c(c1)OC)OC InChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+ (E)-3-(3,4-dimethoxyphenyl)prop-2-en-1-ol 194.09 5387770 CHEMBL1995346 BXGC0030253 3beta-[[2,6-Dideoxy-3-O-methyl-4-O-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)-beta-D-galactopyranosyl]oxy]-14-hydroxy-5alpha,14beta-card-20(22)-enolide C42H66O17 ITKDSJDYFJAVTJ-QBIOZAJRSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H66O17/c1-19-37(59-39-36(50)34(48)32(46)28(58-39)18-54-38-35(49)33(47)31(45)27(16-43)57-38)26(52-4)15-30(55-19)56-22-7-10-40(2)21(14-22)5-6-25-24(40)8-11-41(3)23(9-12-42(25,41)51)20-13-29(44)53-17-20/h13,19,21-28,30-39,43,45-51H,5-12,14-18H2,1 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11, 842.43 101632323 BXGC0030254 (4'-Hydroxy-2',3',6',3''-Tetramethoxy-1,3-Diphenylpropane)-4''-O-Beta-D-Glucopyranoside C25H34O11 ISROVTKXFHMBAY-YPHVFAKOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)CCCc2c(OC)cc(c(c2OC)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O11/c1-31-17-11-15(27)24(34-4)23(33-3)14(17)7-5-6-13-8-9-16(18(10-13)32-2)35-25-22(30)21(29)20(28)19(12-26)36-25/h8-11,19-22,25-30H,5-7,12H2,1-4H3/t19-,20-,21+,22-,25-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[3-(4-hydroxy-2,3,6-trimethoxyphenyl)propyl]-2-methoxyphenoxy]oxane-3,4,5-triol 510.21 46184808 CHEMBL1094045 BXGC0030255 6-cyano-5-methoxy-12-methylindolo(2,3-a)carbazole C21H15N3O RZBCCAZHJQZKLL-UHFFFAOYSA-N N#Cc1c2c3ccccc3[nH]c2c2c(c1OC)c1ccccc1n2C InChI=1S/C21H15N3O/c1-24-16-10-6-4-8-13(16)18-20(24)19-17(14(11-22)21(18)25-2)12-7-3-5-9-15(12)23-19/h3-10,23H,1-2H3 325.12 131447 CHEMBL596317 BXGC0030256 4'-O-Arabinofuranosylellagic acid C19H14O12 UZDCOTMGNTTWIV-KPJJWNKPSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O InChI=1S/C19H14O12/c20-3-8-12(23)14(25)19(29-8)28-7-2-5-10-9-4(17(26)31-16(10)13(7)24)1-6(21)11(22)15(9)30-18(5)27/h1-2,8,12,14,19-25H,3H2/t8-,12-,14+,19+/m0/s1 434.05 101129362 BXGC0030257 macrocalyxoformin B C20H24O5 QRZAIOQXVJRCBS-OSKYZRHQSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]3[C@@H]2[C@](CC1)(C)CO3 InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)25-13-5-6-18(2)8-23-16-14(18)20(12,13)9-24-16/h11-14,16H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19+,20-/m1/s1 344.16 15922654 BXGC0030258 Alatoside C14H22O9 QEFZHWXDJWRKGB-GEFBKXBWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@H](O)C[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H22O9/c15-4-8-10(18)11(19)12(20)14(22-8)23-13-9-5(1-2-21-13)6(16)3-7(9)17/h1-2,5-20H,3-4H2/t5-,6+,7-,8+,9-,10+,11-,12+,13-,14-/m0/s1 (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 334.13 101664501 BXGC0030259 (8Ar)-8A-Hydroxy-3,3,6,6,8,8-Hexamethyl-1,2-Benzodioxine-5,7-Dione C14H20O5 UBYZFUSXTLJWFM-AWEZNQCLSA-N O=C1C2=CC(C)(C)OO[C@]2(O)C(C(=O)C1(C)C)(C)C InChI=1S/C14H20O5/c1-11(2)7-8-9(15)12(3,4)10(16)13(5,6)14(8,17)19-18-11/h7,17H,1-6H3/t14-/m0/s1 (8aR)-8a-hydroxy-3,3,6,6,8,8-hexamethyl-1,2-benzodioxine-5,7-dione 268.13 44281346 CHEMBL34459 BXGC0030260 n.a C24H42O3 TVFKGQZWJHZMNC-XQOKXTRKSA-N CCCCOCCOC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C24H42O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h5,7,9-10,12-13H,3-4,6,8,11,14-23H2,1-2H3/b7-5-,10-9-,13-12- 2-butoxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 378.31 87552578 BXGC0030261 3-Acetyl-iso-seco-tanapartholide C17H20O6 PZAALKURFIAXND-NOLJZWGESA-N CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)C1=C(C)[C@H](CC1=O)OC(=O)C InChI=1S/C17H20O6/c1-8(18)5-6-12-9(2)17(21)23-16(12)15-10(3)14(7-13(15)20)22-11(4)19/h12,14,16H,2,5-7H2,1,3-4H3/t12-,14-,16-/m0/s1 [(1S)-2-methyl-3-[(2S,3S)-4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]-4-oxocyclopent-2-en-1-yl] acetate 320.13 101609004 BXGC0030262 1-(1,5-Dimethyl-4-hexenyl)-4-methyl benzene C15H28 PLGPPVNYZMVRCY-UHFFFAOYSA-N CC1CCC(CC1)C(CCC=C(C)C)C InChI=1S/C15H28/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,13-15H,5,7-11H2,1-4H3 1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexane 208.22 5316889 BXGC0030263 n.a C28H30O12 IRYOOASWRCIZCK-GDRGPWMWSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@@H](O)[C@@]34[C@]2(C)C(=O)[C@@H](OO3)C=C4)O1)C InChI=1S/C28H30O12/c1-22-9-16-24(3)28-17(22)19(31)27(39-28,35-10-13(22)20(32)36-16)12-8-15(29)26-7-5-14(38-40-26)18(30)23(26,2)11(12)4-6-25(28,34)21(33)37-24/h5,7,11-17,29,34H,4,6,8-10H2,1-3H3/t11-,12+,13-,14-,15+,16+,17-,22+,23-,24-,25+,26-,27+,28-/m0/s1 558.17 21633629 BXGC0030264 n.a C23H24O12 NVZCGVLCUJLTSA-BOCAMIPNSA-O COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)[OH2+])O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/p+1/t8-,15-,18+,19+,23-/m0/s1 493.13 BXGC0030265 KAYADIOL C20H34O2 MJHWZTRFACWHTA-CHDXTAOESA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)\C InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10+/t17-,18-,19-,20+/m0/s1 (E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol 306.26 101297733 BXGC0030266 dictyosterol C29H50O CSVWWLUMXNHWSU-OYQPQXIVSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 5283650 BXGC0030267 S-ethylcysteine C5H11NO2S ULXKXLZEOGLCRJ-BYPYZUCNSA-N CCSC[C@@H](C(=O)O)N InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 (2R)-2-azaniumyl-3-ethylsulfanylpropanoate 149.05 92185 ECX CHEMBL60475 BXGC0030268 Mitragynaline C21H20N2O5 REAILSCOPNKOKV-UHFFFAOYSA-N COC(=O)c1c(C=O)c2n(c(=O)c1CC)CCc1c2[nH]c2c1c(OC)ccc2 InChI=1S/C21H20N2O5/c1-4-11-16(21(26)28-3)13(10-24)19-18-12(8-9-23(19)20(11)25)17-14(22-18)6-5-7-15(17)27-2/h5-7,10,22H,4,8-9H2,1-3H3 methyl 3-ethyl-1-formyl-8-methoxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-2-carboxylate 380.14 636690 BXGC0030269 3,3'-methylenebis(tyrosine) C19H22N2O6 UKOVOWTWLIIOLN-GJZGRUSLSA-N N[C@H](C(=O)O)Cc1ccc(c(c1)Cc1cc(C[C@@H](C(=O)O)N)ccc1O)O InChI=1S/C19H22N2O6/c20-14(18(24)25)7-10-1-3-16(22)12(5-10)9-13-6-11(2-4-17(13)23)8-15(21)19(26)27/h1-6,14-15,22-23H,7-9,20-21H2,(H,24,25)(H,26,27)/t14-,15-/m0/s1 (2S)-2-amino-3-[3-[[5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxyphenyl]methyl]-4-hydroxyphenyl]propanoic acid 374.15 3082144 BXGC0030270 narceine imide C23H26N2O6 FNVOXTXQQPJYRS-WJDWOHSUSA-N COc1c(/C=C/2\N=C(c3c2ccc(c3OC)OC)O)c(CCN(C)C)cc2c1OCO2 InChI=1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/b16-11- (3Z)-3-[[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxyisoindol-1-one 426.18 5459241 CHEMBL1979699 BXGC0030271 Isomaltose C12H22O11 DLRVVLDZNNYCBX-UHFFFAOYSA-N OCC1OC(OCC2OC(O)C(C(C2O)O)O)C(C(C1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2 6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 342.12 872 BXGC0030272 (20S)-3beta-(6-O-Acetyl-2-O-alpha-L-rhamnopyranosyl-3-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-21-(beta-D-glucopyranosyloxy)dammara-24-ene-20-ol C55H92O22 COEHGCNHDOMMQQ-FMOXJPEISA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O InChI=1S/C55H92O22/c1-25(2)11-10-17-55(68,24-71-48-43(66)41(64)38(61)31(21-56)73-48)29-14-19-53(8)28(29)12-13-34-52(7)18-16-35(51(5,6)33(52)15-20-54(34,53)9)75-50-46(77-49-44(67)40(63)36(59)26(3)72-49)45(39(62)32(74-50)23-69-27(4)57)76-47-42(65)37(60)30(5 [(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a] 1104.61 21579916 BXGC0030273 (23R,24S)-16,23-16,24-diepoxy-9,19-cyclolanostan-3beta,15alpha,25-triol C30H48O5 CNBHUROFMYCHGI-ZOJSNPSCSA-N C[C@@H]1C[C@@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O)O[C@@H]2C(O)(C)C InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17+,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1 488.35 20054872 CHEMBL1651287 BXGC0030274 quinoline-4-carboxylic acid C10H7NO2 VQMSRUREDGBWKT-UHFFFAOYSA-N OC(=O)c1ccnc2c1cccc2 InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) quinoline-4-carboxylic acid 173.05 10243 BXGC0030275 7,9-Deacetylbaccatin IV C28H40O12 LIFLKOJGJVAOKK-FMBUYYEBSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3([C@@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)O)C)O)OC(=O)C InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)24(39-15(4)31)22-26(8,18(33)9-19-27(22,11-36-19)40-16(5)32)23(34)21(38-14(3)30)20(12)25(28,6)7/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22-,23+,24-,26+,27-,28+/m0/s1 568.25 5316344 BXGC0030276 luteolin-7-o-glucuronide C21H18O12 VSUOKLTVXQRUSG-DAZJWRSOSA-M OC(=O)[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)[O-])[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21?/m0/s1 461.07 25245094 BXGC0030277 n.a C28H42O6 CBRNIVWTBUBBKT-MLXLQXNWSA-N COC1=CC(=C2[C@](C1=O)(OO)C[C@]1(O2)[C@@H](C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C28H42O6/c1-16-14-18(32-7)22(30)27(34-31)15-28(33-23(16)27)17(2)8-9-20-25(5)12-11-21(29)24(3,4)19(25)10-13-26(20,28)6/h14,17,19-21,29,31H,8-13,15H2,1-7H3/t17-,19-,20+,21-,25-,26+,27-,28-/m0/s1 474.3 BXGC0030278 Pisumflavonoside I C42H46O24 FMSINIOOEFEVRZ-JKKSTGMBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H46O24/c43-12-23-29(52)34(57)39(41(61-23)64-37-31(54)27-21(49)10-18(46)11-22(27)60-36(37)16-4-7-19(47)20(48)9-16)66-42-38(33(56)28(51)24(13-44)62-42)65-40-35(58)32(55)30(53)25(63-40)14-59-26(50)8-3-15-1-5-17(45)6-2-15/h1-11,23-25,28-30,32-35,3 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hy 934.24 11040293 BXGC0030279 petasitene C15H24 ZGKPBXWQOYDEMA-QHSBEEBCSA-N CC(C1=CC[C@]2([C@]1(C)[C@@H]1CC[C@@H]2C1)C)C InChI=1S/C15H24/c1-10(2)13-7-8-14(3)11-5-6-12(9-11)15(13,14)4/h7,10-12H,5-6,8-9H2,1-4H3/t11-,12-,14-,15-/m1/s1 204.19 102587995 BXGC0030280 7,8-didehydro-27-deoxyactein C37H54O10 PBKJAWKRZRAQQO-YTGDHQJGSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)OC[C@@]1([C@H]3O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H54O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3/t18-,20-,21+,22+,24+,25-,26+,27+,28 658.37 72941763 BXGC0030281 (2R)-2-[3,5-Dimethoxy-4-[(1S,2R)-1-(hydroxymethyl)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]phenyl]-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydrobenzofuran-3beta-methanol C31H38O11 DGPBJIHDSVVJQC-AOLGVVFKSA-N OCCCc1cc2[C@H](CO)[C@@H](Oc2c(c1)OC)c1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C31H38O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h7-8,10-14,21,27-29,32-36H,5-6,9,15-16H2,1-4H3/t21-,27-,28+,29-/m0/s1 (1R,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol 586.24 102341605 BXGC0030282 n.a C17H10O6S BFMZXOYJTJSNAG-UHFFFAOYSA-N O=c1ccc2c(o1)c(OS(=O)(=O)c1ccccc1)c1c(c2)cco1 InChI=1S/C17H10O6S/c18-14-7-6-11-10-12-8-9-21-15(12)17(16(11)22-14)23-24(19,20)13-4-2-1-3-5-13/h1-10H 342.02 BXGC0030283 n.a C61H100O29S DLCUPPRPPJTSGR-LCMJRYAVSA-M OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@H]2C3=CC[C@]3([C@@]2(C)CC[C@@H]3[C@]([C@H](OC(=O)C)CC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@ InChI=1S/C61H100O29S/c1-26(2)12-15-38(82-28(4)64)61(10,74)36-17-21-59(8)30-13-14-35-57(5,6)37(18-19-58(35,7)29(30)16-20-60(36,59)9)85-55-50(42(69)34(25-80-55)90-91(75,76)77)89-56-51(88-52-43(70)39(66)31(65)24-79-52)44(71)47(27(3)81-56)86-54-46(73)49(41(68 1327.6 BXGC0030284 Microtropin B C17H29NO9 ZPCZUCCAEZBWFU-MCMGLPBTSA-N N#C[C@H]([C@H](O[C@@H]1O[C@H](COC(=O)[C@@]([C@H](O)C)(CC)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C17H29NO9/c1-5-17(24,10(4)19)16(23)25-7-11-12(20)13(21)14(22)15(27-11)26-9(3)8(2)6-18/h8-15,19-22,24H,5,7H2,1-4H3/t8-,9-,10-,11-,12-,13+,14-,15-,17+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2R,3R)-3-cyanobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate 391.18 102448005 BXGC0030285 Sesaminol diglucoside C32H38O17 TUTPGZDOPYRLSX-GBPWBKNYSA-N OC[C@H]1O[C@@H](Oc2cc3OCOc3cc2[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2/t14-,15-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+ (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 694.21 101243279 BXGC0030286 GENTIRIGEOSIDE C C42H70O17 AQYVSJSIOILIQJ-CUWSSRGUSA-N OC[C@H]1O[C@@H](OC[C@@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(C[C@H](O)[C@@H](C(O2)(C)C)O)C(=O)O)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H70O17/c1-37(2)33(52)21(45)15-42(59-37,36(53)54)20-9-13-40(5)19(20)7-8-25-38(3)12-11-26(58-35-32(51)30(49)28(47)23(17-44)57-35)39(4,24(38)10-14-41(25,40)6)18-55-34-31(50)29(48)27(46)22(16-43)56-34/h19-35,43-52H,7-18H2,1-6H3,(H,53,54)/t19-,20+, (2S,4S,5S)-4,5-dihydroxy-6,6-dimethyl-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,5,6,7,9,11, 846.46 44422966 CHEMBL373539 BXGC0030287 n.a C28H26BrN7O3 READFBICLDTTAW-PFQWSOAWSA-N Brc1ccc2c(c1)[nH]cc2[C@H]1[C@]2(Cc3c([C@@]41N(C)C(=N)N(C4=O)C)[nH]c1c3cccc1)N(C)C(=O)N(C2=O)C InChI=1S/C28H26BrN7O3/c1-33-24(38)28(35(3)25(33)30)21(18-13-31-20-11-14(29)9-10-16(18)20)27(23(37)34(2)26(39)36(27)4)12-17-15-7-5-6-8-19(15)32-22(17)28/h5-11,13,21,30-32H,12H2,1-4H3/b30-25+/t21-,27-,28+/m0/s1 587.13 BXGC0030288 Orthosiphol L C38H44O12 DACRLLRYBIUMQB-YACFWHGXSA-N C=C[C@@]1(C)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O InChI=1S/C38H44O12/c1-8-36(6)30(42)26(49-32(43)22-15-11-9-12-16-22)28-37(7)24(19-25(47-20(2)39)38(28,46)34(36)45)35(4,5)29(41)27(48-21(3)40)31(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26-,27-,28+,29+,30-,31-,36-,37-,38- [(2S,3R,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-3,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 10101176 CHEMBL503133 BXGC0030289 n.a C14H22O2 YAQFZWZUAZKHAL-ICUOPCATSA-N C[C@H](C1=C[C@]2(C)[C@@H](C)CCC[C@@H]2CC1=O)O InChI=1S/C14H22O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-11,15H,4-7H2,1-3H3/t9-,10+,11+,14+/m0/s1 222.16 BXGC0030290 n.a C30H48O6 YCOKATFNRPZIIU-CMTXLTMXSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20+,21-,22-,23-,25+,26+,27-,28-,29-,30+/m1/s1 504.35 BXGC0030291 3-caffeoylshikimic acid C16H16O8 MRDAXWGGWWDUKL-VKJPNVGWSA-N O=C(O[C@@H]1C=C(C[C@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-5,7,12-13,15,17-19,21H,6H2,(H,22,23)/b4-2+/t12-,13-,15+/m1/s1 (3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxycyclohexene-1-carboxylic acid 336.08 10131826 BXGC0030292 tinyatoxin C36H38O8 WWZMXEIBZCEIFB-UHFFFAOYSA-N O=C(Cc1ccc(cc1)O)OCC1=CC2C3OC4(OC2(C2C(C1)(O)C(=O)C(=C2)C)C(CC3(O4)C(=C)C)C)Cc1ccccc1 InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3 598.26 5481 BXGC0030293 Mildiomycin D C19H30N8O8 GVLLATLXQPLOAJ-LGSFDMRSSA-N OC[C@@H](C(=N[C@H]1C=C[C@@H](O[C@@H]1[C@@](C(=O)O)(CCCNC(=N)N)O)n1cc(CO)c(=N)nc1O)O)N InChI=1S/C19H30N8O8/c20-10(8-29)15(30)25-11-2-3-12(27-6-9(7-28)14(21)26-18(27)33)35-13(11)19(34,16(31)32)4-1-5-24-17(22)23/h2-3,6,10-13,28-29,34H,1,4-5,7-8,20H2,(H,25,30)(H,31,32)(H2,21,26,33)(H4,22,23,24)/t10-,11-,12+,13-,19+/m0/s1 (2R)-2-[(2S,3S,6R)-6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,6-dihydro-2H-pyran-2-yl]-5-(diaminomethylideneamino)-2-hydroxypentanoic acid 498.22 3070418 BXGC0030294 Clausenawalline G C19H19NO4 XYOGEVAARAVQHR-UHFFFAOYSA-N COC(=O)c1cc(O)c2c(c1)c1c([nH]2)ccc(c1CC=C(C)C)O InChI=1S/C19H19NO4/c1-10(2)4-5-12-15(21)7-6-14-17(12)13-8-11(19(23)24-3)9-16(22)18(13)20-14/h4,6-9,20-22H,5H2,1-3H3 methyl 1,6-dihydroxy-5-(3-methylbut-2-enyl)-9H-carbazole-3-carboxylate 325.13 71623800 BXGC0030295 n.a C38H52N4O12 DDJDJUKVEYFKHB-OQZPXGHPSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]32O[C@@H]3[C@@H]([C@@H]1c1ccc(=O)oc1)OC(=O)C)C)OC(=O)CCCCC(=N[C@H](C(=O)O)CCCNC(=N)N)O InChI=1S/C38H52N4O12/c1-21(44)52-31-30(22-9-10-28(46)51-19-22)35(2)14-12-24-25(38(35)32(31)54-38)13-16-37(50)18-23(11-15-36(24,37)20-43)53-29(47)8-4-3-7-27(45)42-26(33(48)49)6-5-17-41-34(39)40/h9-10,19-20,23-26,30-32,50H,3-8,11-18H2,1-2H3,(H,42,45)(H,48,4 756.36 53253803 BXGC0030296 16-Heptadecenal C17H32O JDOJVMJYUULLEN-UHFFFAOYSA-N C=CCCCCCCCCCCCCCCC=O InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2,17H,1,3-16H2 heptadec-16-enal 252.25 557527 BXGC0030297 n.a C15H11O5 YTEIXAXHDMHUGP-UHFFFAOYSA-N OC1=CC(=C2[C](C1)OC(=CC2=O)c1ccc(cc1)O)O InChI=1S/C15H11O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-5,7,16-18H,6H2 272.07 BXGC0030298 n.a C30H38O15 SUPLIRADYZEBCV-MBIIODOYSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)/C=C/c2ccc(cc2)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H38O15/c1-13-22(35)27(44-20(34)7-4-14-2-5-16(33)6-3-14)26(39)30(41-13)42-18-10-15(11-31)21-17(18)8-9-40-28(21)45-29-25(38)24(37)23(36)19(12-32)43-29/h2-10,13,17-19,21-33,35-39H,11-12H2,1H3/b7-4+/t13-,17-,18+,19+,21+,22-,23+,24-,25+,26+,27+,28- 638.22 BXGC0030299 Eridictiol C22H22O11 WKUHPOMCLBLCOV-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 462.12 11016019 CHEMBL488001 BXGC0030300 (1S)-1alpha-[6-O-[(3R)-1-Oxo-5beta-vinyl-6alpha-(beta-D-glucopyranosyloxy)-4,4aalpha,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-3beta-yl]-beta-D-glucopyranosyloxy]-6alpha-hydroxy-7alpha-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4-carboxylic C33H46O19 MMDKMJKYTLBHIS-KBCOMESHSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H](OC[C@H]1O[C@@H](O[C@@H]3OC=C([C@@H]4[C@H]3[C@@H](C)[C@H](C4)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O)OC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H46O19/c1-4-12-13-6-20(50-29(43)15(13)8-46-30(12)51-32-26(40)24(38)22(36)18(7-34)48-32)45-10-19-23(37)25(39)27(41)33(49-19)52-31-21-11(2)17(35)5-14(21)16(9-47-31)28(42)44-3/h4,8-9,11-14,17-27,30-41H,1,5-7,10H2,2-3H3/t11-,12+,13-,14+,17-,18+,19 methyl (1S,4aS,6S,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-7-methyl 746.26 11093859 BXGC0030301 6-O-(2-Carbonyl-3-Methylbutanoyl)Scutehenanine A C31H37NO8 HIVFEOLTCPRWLR-QIDHMWRMSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)OC(=O)C(=O)C(C)C)C InChI=1S/C31H37NO8/c1-18(2)24(34)28(36)39-25-26(40-27(35)21-10-8-14-32-16-21)31(6,37)29(4,13-12-20-15-23(33)38-17-20)22-11-7-9-19(3)30(22,25)5/h8-10,12-16,18,22,25-26,37H,7,11,17H2,1-6H3/b13-12+/t22-,25+,26+,29-,30+,31+/m1/s1 [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-1-(3-methyl-2-oxobutanoyl)oxy-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate 551.25 44557017 CHEMBL1078660 BXGC0030302 Muricellasteroid C C34H54O9 PXKRFTADVDFUAR-DQOOJKMJSA-N C[C@H](CO[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)CC[C@H]([C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)(O)C)OC(=O)C InChI=1S/C34H54O9/c1-19(17-41-31-30(39)29(38)26(37)18-42-31)6-11-28(43-20(2)35)34(5,40)27-10-9-24-23-8-7-21-16-22(36)12-14-32(21,3)25(23)13-15-33(24,27)4/h16,19,23-31,37-40H,6-15,17-18H2,1-5H3/t19-,23-,24-,25-,26+,27-,28+,29+,30-,31+,32-,33-,34+/m0/s1 [(2R,3R,6S)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methyl-7-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-yl] acetate 606.38 53483751 BXGC0030303 3beta-Hydroxylupanine C15H24N2O2 FROKOSJUHZENQC-YHQUGGNUSA-N O[C@H]1CC[C@H]2N(C1=O)C[C@@H]1C[C@H]2CN2[C@H]1CCCC2 InChI=1S/C15H24N2O2/c18-14-5-4-13-10-7-11(9-17(13)15(14)19)12-3-1-2-6-16(12)8-10/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1 264.18 14589042 BXGC0030304 4,4'-((1S,3Ar,4S,6Ar)-Hexahydrofuro[3,4-C]Furan-1,4-Diyl)Bis(2-Methoxyphenol) C20H22O6 HGXBRUKMWQGOIE-AFHBHXEDSA-N COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 358.14 73399 CHEMBL260183 BXGC0030305 (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one C15H22O2 XYLPDPPGAMCDQW-CMPYXILNSA-N CC(=CCC/C(=C/1\C[C@H](O)C(=CC1=O)C)/C)C InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,14,16H,5,7,9H2,1-4H3/b13-11+/t14-/m0/s1 (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one 234.16 10059937 BXGC0030306 Woorenoside V C31H38O13 BCLYFWVPMVZSTR-DYDLCFMWSA-N OCCC(=C)C(=O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H38O13/c1-16(8-9-32)30(38)42-15-24-25(35)26(36)27(37)31(43-24)41-10-4-5-17-11-19-20(14-33)28(44-29(19)23(12-17)40-3)18-6-7-21(34)22(13-18)39-2/h4-7,11-13,20,24-28,31-37H,1,8-10,14-15H2,2-3H3/b5-4+/t20-,24-,25-,26+,27-,28+,31-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate 618.23 10031791 CHEMBL453226 BXGC0030307 (23E)-3beta-Hydroxy-25-hydroperoxytirucallane-8,23-diene-7,11-dione C30H46O5 AAWUBULPPJPQDA-HRHJAXJRSA-N OOC(/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)(C)C InChI=1S/C30H46O5/c1-18(10-9-13-26(2,3)35-34)19-11-15-29(7)25-20(31)16-22-27(4,5)23(33)12-14-28(22,6)24(25)21(32)17-30(19,29)8/h9,13,18-19,22-23,33-34H,10-12,14-17H2,1-8H3/b13-9+/t18-,19-,22-,23-,28-,29+,30-/m0/s1 (3S,5R,10S,13S,14S,17S)-17-[(E,2S)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione 486.33 44478677 CHEMBL1077778 BXGC0030308 Carthamine C43H42O22 UZPQVEVQJJKELH-HDOBETQRSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@]1(O)C(=O)C(=C(/C(=C(\C=C\c2ccc(cc2)O)/O)/C1=O)O)/C=C\1/C(=C(C(=O)/C=C/c2ccc(cc2)O)C(=O)[C@@](C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-48,5 (2R,6Z)-6-[[(3Z,5S)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(2R,3R, 910.22 11968069 BXGC0030309 wilforine C43H49NO18 ZOCKGJZEUVPPPI-QSNSFFMXSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)O InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8 867.29 3002219 CHEMBL502742 BXGC0030310 3alpha-Hinokiol C20H30O2 ODFCWXVQZAQDSO-NLWGTHIKSA-N CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CC[C@H](C3(C)C)O)C InChI=1S/C20H30O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17-18,21-22H,6-9H2,1-5H3/t17-,18+,20+/m0/s1 (2R,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol 302.22 10913694 BXGC0030311 Phosphatidylserine C13H24NO10P UNJJBGNPUUVVFQ-NXEZZACHSA-N CCCC(=O)O[C@@H](COP(=O)(OC[C@H](C(=O)O)N)O)COC(=O)CC InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10-/m1/s1 (2R)-2-amino-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid 385.11 44147587 BXGC0030312 n.a C47H72O18 UDXYGRVMRBJWDC-QJJKFYEMSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@@H](C3=O)c1ccoc1C InChI=1S/C47H72O18/c1-21-26(13-14-57-21)27-11-12-29-28(39(27)50)10-9-25-15-31(30(49)19-47(25,29)5)61-36-16-32(54-6)43(22(2)58-36)63-37-17-33(55-7)44(23(3)59-37)64-38-18-34(56-8)45(24(4)60-38)65-46-42(53)41(52)40(51)35(20-48)62-46/h9,13-14,22-24,27-38,40-4 (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b-met 924.47 11498916 BXGC0030313 Schinifoline C16H23N3O2 KECDDIBOVKGAEU-UHFFFAOYSA-N OC(C(C)(C)C)C(n1cncn1)CCOc1ccccc1 InChI=1S/C16H23N3O2/c1-16(2,3)15(20)14(19-12-17-11-18-19)9-10-21-13-7-5-4-6-8-13/h4-8,11-12,14-15,20H,9-10H2,1-3H3 2,2-dimethyl-6-phenoxy-4-(1,2,4-triazol-1-yl)hexan-3-ol 289.18 157664 BXGC0030314 Methylephedrine C11H17NO FMCGSUUBYTWNDP-UMJHXOGRSA-N O[C@@H](C(N(C)C)C)c1ccccc1 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9?,11-/m0/s1 (1R)-2-(dimethylamino)-1-phenylpropan-1-ol 179.13 9851505 CHEMBL1589978 BXGC0030315 Isolaureatin C15H20Br2O2 FVHHRUHDUJVLNL-UKHVYIHUSA-N C#C/C=C\C[C@@H]1O[C@H](C[C@@H]2O[C@H]1C[C@@H]2Br)[C@H](CC)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12-,13+,14-,15-/m0/s1 (1S,2S,4R,6S,7S)-7-bromo-4-[(1S)-1-bromopropyl]-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[4.2.1]nonane 389.98 16062462 BXGC0030316 Laherradurin C37H68O7 FTTBSOBXDJECAA-SLOXALGKSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1C(=O)O[C@H]([C@@H]1O)C)O)O InChI=1S/C37H68O7/c1-3-4-5-6-7-13-16-19-22-30(38)32-24-26-34(43-32)35-27-25-33(44-35)31(39)23-20-17-14-11-9-8-10-12-15-18-21-29-36(40)28(2)42-37(29)41/h28-36,38-40H,3-27H2,1-2H3/t28-,29?,30-,31+,32+,33+,34+,35+,36-/m0/s1 (4R,5S)-4-hydroxy-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one 624.5 44374350 50403903 CHEMBL160640 BXGC0030317 Meliatoosenin S C34H46O10 VFGQIMKCOVNXOE-UZMFJTJZSA-N CO[C@@H]1O[C@H]2C[C@H](C(=C2[C@]2([C@H](C1)[C@@]1(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]([C@@H]1[C@H]([C@H]2O)OC(=O)C)(C)C=O)O)C)C)c1ccoc1 InChI=1S/C34H46O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30(38)34(7)23(33(25,29)6)13-26(40-8)43-22-12-21(18(3)27(22)34)20-10-11-41-15-20/h9-11,15-16,21-26,28-30,37-38H,12-14H2,1-8H3/b17-9+/t21-,22+,23-,24-,25+,26-,28-,29+,30-,32-,33+, 614.31 56950765 BXGC0030318 Pterosterone C27H44O7 UMMBJCYNGLCGEF-GCOWLVGZSA-N O[C@@H](C(C)C)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18+,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 11027254 BXGC0030319 Negundoin F C20H32O2 MJTUPLOMIYNKBY-YJLNNSPDSA-N C[C@H]1CC[C@@H](C([C@@H]1CCc1cc(ccc1O)C(C)C)(C)C)O InChI=1S/C20H32O2/c1-13(2)15-8-10-18(21)16(12-15)7-9-17-14(3)6-11-19(22)20(17,4)5/h8,10,12-14,17,19,21-22H,6-7,9,11H2,1-5H3/t14-,17+,19-/m0/s1 2-[2-[(1R,3S,6S)-3-hydroxy-2,2,6-trimethylcyclohexyl]ethyl]-4-propan-2-ylphenol 304.24 46229722 CHEMBL592483 BXGC0030320 n.a C19H30O4 NTOBPMDDIHKXFP-WZJVMIHXSA-N O[C@@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H30O4/c1-18-6-5-10(20)7-13(18)14(21)8-11-12-3-4-16(23)19(12,2)9-15(22)17(11)18/h10-13,15-17,20,22-23H,3-9H2,1-2H3/t10-,11+,12+,13-,15-,16+,17-,18+,19+/m1/s1 322.21 BXGC0030321 Isophthalic Acid C8H6O4 QQVIHTHCMHWDBS-UHFFFAOYSA-N OC(=O)c1cccc(c1)C(=O)O InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12) benzene-1,3-dicarboxylate;hydron 166.03 8496 8G0 CHEMBL1871181 BXGC0030322 n.a C33H40O22 MSUZWPXKWROYDK-GUHZGBIUSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16-,17-,19-,20- 788.2 BXGC0030323 heliangin C20H26O6 DZTWAOVNNLDWNH-KNJKHLQXSA-N C/C=C(/C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@@H](/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/C)O)\C InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7-/t13-,14-,15+,16+,17-,20-/m0/s1 362.17 12310409 CHEMBL463123 BXGC0030324 n.a C17H23ClO2 MORPELUWUARUFU-ULQDDVLXSA-N C=CCCCCC[C@@H]([C@H](CC#CC#C[C@H](C=C)O)O)Cl InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2/t15-,16-,17-/m0/s1 294.14 BXGC0030325 2-methylanthracene C15H12 GYMFBYTZOGMSQJ-UHFFFAOYSA-N Cc1ccc2c(c1)cc1c(c2)cccc1 InChI=1S/C15H12/c1-11-6-7-14-9-12-4-2-3-5-13(12)10-15(14)8-11/h2-10H,1H3 2-methylanthracene 192.09 11936 CHEMBL1797266 BXGC0030326 Protostrychnine C21H26N2O3 SBHBRKPHBFFIFF-WDJNYBRMSA-N OCCC1CN2CCC34C2CC1C1C(O)CC(=O)N([C@H]31)c1c4cccc1 InChI=1S/C21H26N2O3/c24-8-5-12-11-22-7-6-21-14-3-1-2-4-15(14)23-18(26)10-16(25)19(20(21)23)13(12)9-17(21)22/h1-4,12-13,16-17,19-20,24-25H,5-11H2/t12?,13?,16?,17?,19?,20-,21?/m0/s1 354.19 5320746 BXGC0030327 n.a C13H22O2 WFSOPDPEWLYCRX-KSPBENGTSA-N O=C1C[C@H](C)[C@@H](C(C1)(C)C)/C=C/[C@H](O)C InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9-10,12,14H,7-8H2,1-4H3/b6-5+/t9-,10+,12-/m0/s1 210.16 BXGC0030328 coelonin C15H14O3 OPPGAHUCKDKQJR-UHFFFAOYSA-N COc1cc(O)cc2c1c1ccc(cc1CC2)O InChI=1S/C15H14O3/c1-18-14-8-12(17)7-10-3-2-9-6-11(16)4-5-13(9)15(10)14/h4-8,16-17H,2-3H2,1H3 4-methoxy-9,10-dihydrophenanthrene-2,7-diol 242.09 11390848 CHEMBL560627 BXGC0030329 Stigmasterin C29H48O HCXVJBMSMIARIN-HJWRWDBZSA-N CCC(C(C)C)/C=C\C(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8- 17-[(Z)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5354369 BXGC0030330 n.a C15H11O7 BICQNTHTPOXVIU-UHFFFAOYSA-N OC1=C[C](C2=CC(=C(OC2=C1)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C15H11O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5,16-21H 303.05 BXGC0030331 2-Myristoylresorcinol C20H32O3 UGWAIUADKLHWOS-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)c1c(O)cccc1O InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(22)15-13-16-19(20)23/h13,15-16,22-23H,2-12,14H2,1H3 1-(2,6-dihydroxyphenyl)tetradecan-1-one 320.24 586401 CHEMBL4126837 BXGC0030332 (R)-ar-Himachalene C15H22 RIHWULAZACSXEV-GFCCVEGCSA-N Cc1ccc2c(c1)C(C)(C)CCC[C@H]2C InChI=1S/C15H22/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m1/s1 (9R)-3,5,5,9-tetramethyl-6,7,8,9-tetrahydrobenzo[7]annulene 202.17 11469749 BXGC0030333 n.a C11H16O3 UIFXVMBLXKQBOK-NSHDSACASA-N CO[C@](c1ccc(cc1O)C)(CO)C InChI=1S/C11H16O3/c1-8-4-5-9(10(13)6-8)11(2,7-12)14-3/h4-6,12-13H,7H2,1-3H3/t11-/m0/s1 196.11 BXGC0030334 n.a C32H52O2 ODSSDTBFHAYYMD-PSIWJSBFSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1 468.4 BXGC0030335 [(2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-yl] Acetate C16H16O3 VMRYKZFDDDKPHZ-XLMABTLZSA-N CC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1OC(=O)C InChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-11-15-16(19-14(2)17)12-10-13-18-15/h9,11,15-16H,10,12-13H2,1-2H3/b11-9+/t15-,16+/m0/s1 [(2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-yl] acetate 256.11 11242289 BXGC0030336 n.a C20H23NO4 BEIZGBSEZACCGQ-OAHLLOKOSA-N COc1c(OC)ccc2c1CN1CCc3c([C@H]1C2)c(O)c(cc3)OC InChI=1S/C20H23NO4/c1-23-16-6-4-12-8-9-21-11-14-13(10-15(21)18(12)19(16)22)5-7-17(24-2)20(14)25-3/h4-7,15,22H,8-11H2,1-3H3/t15-/m1/s1 341.16 BXGC0030337 n.a C15H24O BVQAARKEKMVAKI-KYEXWDHISA-N OC[C@H]1CC[C@H]2[C@]31C[C@@H](C3(C)C)CCC2=C InChI=1S/C15H24O/c1-10-4-5-11-8-15(14(11,2)3)12(9-16)6-7-13(10)15/h11-13,16H,1,4-9H2,2-3H3/t11-,12+,13+,15+/m0/s1 220.18 BXGC0030338 Ganomycin B C21H28O4 HVLZHPCKWVKAQH-IRQOBONWSA-N C/C(=C\CC/C(=C/Cc1cc(O)ccc1O)/C(=O)O)/CCC=C(C)C InChI=1S/C21H28O4/c1-15(2)6-4-7-16(3)8-5-9-17(21(24)25)10-11-18-14-19(22)12-13-20(18)23/h6,8,10,12-14,22-23H,4-5,7,9,11H2,1-3H3,(H,24,25)/b16-8+,17-10- (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoic acid 344.2 10246918 CHEMBL496060 BXGC0030339 SOLANIGROSIDE C C51H82O26 CEOFBCAKZKYATO-CXLACSAPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2[C@@H](O)[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)OC(=O)[C@@H](C[C@@H]3O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO InChI=1S/C51H82O26/c1-17-11-27(56)51(77-44(17)67)18(2)28-41(76-51)33(60)29-21-6-5-19-12-20(7-9-49(19,3)22(21)8-10-50(28,29)4)68-45-39(66)36(63)40(26(16-55)72-45)73-48-43(75-47-38(65)35(62)31(58)24(14-53)70-47)42(32(59)25(15-54)71-48)74-46-37(64)34(61)30(5 1110.51 16083118 CHEMBL509104 BXGC0030340 Kadsuranin C23H26Br2O6 IGOUNRUQTNLRJA-WDEREUQCSA-N COc1c(Br)c2C[C@H](C)[C@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3Br)OCO1 InChI=1S/C23H26Br2O6/c1-10-7-12-14(18(26-3)22(29-6)20(28-5)16(12)24)15-13(8-11(10)2)17(25)21-23(19(15)27-4)31-9-30-21/h10-11H,7-9H2,1-6H3/t10-,11+/m0/s1 556.01 3001659 BXGC0030341 (8alpha)-9,16-Dihydroxylabda-13-ene-15-oic acid gamma-lactone C20H32O3 NKNBWLXFSRLYGQ-MWHZBGGUSA-N O=C1OCC(=C1)CC[C@@]1(O)[C@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H32O3/c1-14-6-7-16-18(2,3)9-5-10-19(16,4)20(14,22)11-8-15-12-17(21)23-13-15/h12,14,16,22H,5-11,13H2,1-4H3/t14-,16+,19+,20-/m1/s1 3-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one 320.24 102105798 BXGC0030342 Dammara-20,24-dien-3beta-ol C30H50O WZAMDSBJONFHAO-XYXBCSEMSA-N CC(=CCCC(=C)C1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,22-26,31H,3,9,11-19H2,1-2,4-8H3/t22?,23-,24+,25-,26+,28+,29-,30-/m1/s1 (3S,5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 52940171 BXGC0030343 mudanpioside C C30H32O13 HMSMTLNPCAHHGP-HRCYFWENSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccc(cc1)O)O[C@@]12C[C@@H]3[C@@]2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)15-5-3-2-4-6-15)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)16-7-9-17(31)10-8-16/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 600.18 21631098 BXGC0030344 n.a C20H34O5 GURCFOSKFBVVCE-RRWCZSPKSA-N C[C@@H](CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCCC1=CC[C@@H](CC1)C(=C)C InChI=1S/C20H34O5/c1-13(2)16-9-7-15(8-10-16)6-4-5-14(3)11-24-20-19(23)18(22)17(21)12-25-20/h7,14,16-23H,1,4-6,8-12H2,2-3H3/t14-,16+,17-,18+,19-,20-/m1/s1 354.24 BXGC0030345 n.a C17H22O3 BSDJVZWJXREWPD-IRXDYDNUSA-N CC(=O)O[C@H](C#CC#C[C@H](C=C)O)C=CCCCCC InChI=1S/C17H22O3/c1-4-6-7-8-9-13-17(20-15(3)18)14-11-10-12-16(19)5-2/h5,9,13,16-17,19H,2,4,6-8H2,1,3H3/t16-,17-/m0/s1 274.16 BXGC0030346 Mesuein C28H34O15 FQJQEELCDQKRAJ-UHFFFAOYSA-N OCC1OC(OC2C(C)OC(C(C2O)O)Oc2cc(cc(c2O)C)C2CC(=O)c3c(O2)cc(cc3O)O)C(C(C1O)O)O InChI=1S/C28H34O15/c1-9-3-11(15-7-14(32)19-13(31)5-12(30)6-16(19)40-15)4-17(20(9)33)41-27-25(38)23(36)26(10(2)39-27)43-28-24(37)22(35)21(34)18(8-29)42-28/h3-6,10,15,18,21-31,33-38H,7-8H2,1-2H3 2-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-methylphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 610.19 42607965 BXGC0030347 Neryl phenylacetate C18H24O2 PCXFODQCJDGIDX-WJDWOHSUSA-N O=C(Oc1ccccc1)CC/C=C(\CCC=C(C)C)/C InChI=1S/C18H24O2/c1-15(2)9-7-10-16(3)11-8-14-18(19)20-17-12-5-4-6-13-17/h4-6,9,11-13H,7-8,10,14H2,1-3H3/b16-11- phenyl (4Z)-5,9-dimethyldeca-4,8-dienoate 272.18 91694682 BXGC0030348 ginkgolide C C20H24O11 AMOGMTLMADGEOQ-UKYCWZGTSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@]13[C@]4([C@@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17+,18-,19-,20+/m1/s1 440.13 98050365 BXGC0030349 Ochraceolide B C30H42O5 IUHZXPYTKHFUND-JWAQLJLISA-N O=C1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC[C@@H]1[C@@]2(C)CC[C@@]2([C@H]1[C@H]1[C@@H](C2)OC(=O)[C@]21CO2)C InChI=1S/C30H42O5/c1-25(2)20(32)9-10-27(4)19-8-7-16-21-22-18(35-24(33)30(22)15-34-30)14-26(21,3)11-12-28(16,5)29(19,6)13-17(31)23(25)27/h16,18-19,21-23H,7-15H2,1-6H3/t16-,18+,19+,21+,22+,23-,26-,27+,28+,29+,30+/m0/s1 482.3 44576097 CHEMBL506155 BXGC0030350 n.a C16H24O2 FPMOKOLGTNWUOB-GUTXKFCHSA-N CO[C@H]1CCC(=C)[C@H]2[C@@H](CC(=O)C1=C)C(C2)(C)C InChI=1S/C16H24O2/c1-10-6-7-15(18-5)11(2)14(17)8-13-12(10)9-16(13,3)4/h12-13,15H,1-2,6-9H2,3-5H3/t12-,13+,15-/m0/s1 248.18 BXGC0030351 eburnamonine C19H22N2O WYJAPUKIYAZSEM-RTBURBONSA-N CC[C@@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1 InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19-/m1/s1 294.17 6973664 BXGC0030352 n.a C20H32O4 AKIZWPMAFYNALQ-NLPMXTIOSA-N OC[C@H](C(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC(=O)[C@]2(C)CO)O InChI=1S/C20H32O4/c1-13-6-8-17-19(3,10-9-18(24)20(17,4)12-22)15(13)7-5-14(2)16(23)11-21/h15-17,21-23H,1-2,5-12H2,3-4H3/t15-,16-,17+,19+,20-/m1/s1 336.23 BXGC0030353 Litseachromolaevane A C15H22O2 UFWXDPOVAJYDEP-ZDUSSCGKSA-N CC(=O)CC[C@H](c1cc(C)ccc1O)C(C)C InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)14-9-11(3)5-8-15(14)17/h5,8-10,13,17H,6-7H2,1-4H3/t13-/m0/s1 (5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one 234.16 14889909 CHEMBL462703 BXGC0030354 Swerilactone M C13H14O4 DGTOBGOQSPGHCS-QMMMGPOBSA-N CC(=O)c1cc([C@@H](O)C)c2c(c1)C(=O)OCC2 InChI=1S/C13H14O4/c1-7(14)9-5-11(8(2)15)10-3-4-17-13(16)12(10)6-9/h5-6,8,15H,3-4H2,1-2H3/t8-/m0/s1 7-acetyl-5-[(1S)-1-hydroxyethyl]-3,4-dihydroisochromen-1-one 234.09 53483971 CHEMBL1817920 BXGC0030355 (?)-Laurencenone C C15H22O SNJATGMAHZJTNR-OAHLLOKOSA-N CC1=CC[C@@]2(CC1)C(=CC(=O)CC2(C)C)C InChI=1S/C15H22O/c1-11-5-7-15(8-6-11)12(2)9-13(16)10-14(15,3)4/h5,9H,6-8,10H2,1-4H3/t15-/m1/s1 (6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-one 218.17 14108777 BXGC0030356 vernomenin C15H16O5 OLUMHNYQQSDTDB-MVIRXUPPSA-N C=C[C@]12COC(=O)C(=C)[C@@H]2[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 (3aS,4R,4aR,8aR,9aS)-8a-ethenyl-4-hydroxy-3,5-dimethylidene-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione 276.1 442324 CHEMBL398954 BXGC0030357 Combretastatin A-2 C17H16O5 YTVCXBVFGQEBAL-ARJAWSKDSA-N COc1ccc(cc1O)/C=C\c1cc(OC)c2c(c1)OCO2 InChI=1S/C17H16O5/c1-19-14-6-5-11(7-13(14)18)3-4-12-8-15(20-2)17-16(9-12)21-10-22-17/h3-9,18H,10H2,1-2H3/b4-3- 2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenol 300.1 11779540 CHEMBL47037 BXGC0030358 3,5,6-Trihydroxy-2-(3,4-dihydroxyphenyl)-7-(6-O-isobutyryl-beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one C25H26O14 BOULZLPJBSIUKG-QYBYEJDKSA-N O=C(C(C)C)OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H26O14/c1-8(2)24(35)36-7-14-17(29)20(32)22(34)25(39-14)38-13-6-12-15(18(30)16(13)28)19(31)21(33)23(37-12)9-3-4-10(26)11(27)5-9/h3-6,8,14,17,20,22,25-30,32-34H,7H2,1-2H3/t14-,17-,20+,22-,25-/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate 550.13 100982656 BXGC0030359 2,6-di-tert-butyl-4-benzoquinone C14H20O2 RDQSIADLBQFVMY-UHFFFAOYSA-N O=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione 220.15 12867 CHEMBL3185121 BXGC0030360 Mallotus B C30H30O8 NMVQTCAUGXWCNZ-QFIPXVFZSA-N CC(=CCc1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)C InChI=1S/C30H30O8/c1-14(2)10-11-18-27(35)20(12-19-25(33)15(3)26(34)23(16(4)31)29(19)37)30-24(28(18)36)21(32)13-22(38-30)17-8-6-5-7-9-17/h5-10,22,33-37H,11-13H2,1-4H3/t22-/m0/s1 (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 518.19 73352327 CHEMBL2426500 BXGC0030361 n.a C30H26O13 JXONCIVNSCDGQY-OIFRRMEBSA-N COc1cc(C=CC(=O)OC[C@@]2(O)CO[C@H]([C@@H]2O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)ccc1O InChI=1S/C30H26O13/c1-39-21-10-15(2-8-19(21)33)3-9-23(35)40-13-30(38)14-41-29(28(30)37)43-27-25(36)24-20(34)11-18(32)12-22(24)42-26(27)16-4-6-17(31)7-5-16/h2-12,28-29,31-34,37-38H,13-14H2,1H3/t28-,29-,30+/m0/s1 594.14 BXGC0030362 licarin B C20H20O4 DMMQXURQRMNSBM-SNAWJCMRSA-N C/C=C/c1cc2c(c(c1)OC)OC(C2C)c1ccc2c(c1)OCO2 InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+ 5-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole 324.14 5814730 BXGC0030363 n.a C38H42O18 VDROCAXFBDYXRD-PPVSANIASA-N CO[C@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)C)Oc3cccc4c3c3oc(=O)c5c6c3c(c4O)c(=O)oc6ccc5C)O[C@H]([C@@H]([C@@H]2O)O)C)O[C@H]([C@@H]1O)C InChI=1S/C38H42O18/c1-11-9-10-17-20-18(11)34(46)54-30-19-15(26(42)22(21(20)30)35(47)52-17)7-6-8-16(19)53-37-32(27(43)23(39)12(2)50-37)56-38-33(28(44)24(40)13(3)51-38)55-36-29(45)31(48-5)25(41)14(4)49-36/h6-10,12-14,23-25,27-29,31-33,36-45H,1-5H3/t12-,13+, 786.24 BXGC0030364 N-Desmethyl-8beta-ethoxypretazettine C19H23NO5 DWXXGLPEQMCHLG-HVEWUWHJSA-N CCO[C@@H]1O[C@H]2CN[C@@H]3[C@@]2(c2c1cc1OCOc1c2)C=C[C@H](C3)OC InChI=1S/C19H23NO5/c1-3-22-18-12-7-14-15(24-10-23-14)8-13(12)19-5-4-11(21-2)6-16(19)20-9-17(19)25-18/h4-5,7-8,11,16-18,20H,3,6,9-10H2,1-2H3/t11-,16+,17+,18-,19+/m1/s1 345.16 15483836 BXGC0030365 3-Phenyl-2-propyn-1-ol C9H8O NITUNGCLDSFVDL-UHFFFAOYSA-N OCC#Cc1ccccc1 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2 3-phenylprop-2-yn-1-ol 132.06 123115 BXGC0030366 luteolin 5-O-glucopyranoside C21H20O11 KBGKQZVCLWKUDQ-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 5317471 BXGC0030367 Caesaldekarin C C21H30O4 BDKARMILWOSVNF-ISBFPKGDSA-N CC(=O)O[C@@]1(C)CCC[C@]2([C@@]1(O)CC[C@@H]1[C@@H]2Cc2c([C@@H]1C)cco2)C InChI=1S/C21H30O4/c1-13-15-6-10-21(23)19(3,8-5-9-20(21,4)25-14(2)22)17(15)12-18-16(13)7-11-24-18/h7,11,13,15,17,23H,5-6,8-10,12H2,1-4H3/t13-,15+,17+,19-,20+,21+/m1/s1 [(4S,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl] acetate 346.21 73356480 CHEMBL2381690 BXGC0030368 Besperuloside C23H24O11 MTZCRZNGVPRZJE-TYYNVYBRSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c24-7-14-17(25)18(26)19(27)23(33-14)34-22-15-11(8-30-20(28)10-4-2-1-3-5-10)6-13-16(15)12(9-31-22)21(29)32-13/h1-6,9,13-19,22-27H,7-8H2/t13-,14+,15+,16-,17+,18-,19+,22-,23-/m0/s1 476.13 101390414 BXGC0030369 cis-3-Hexenyl isovalerate C11H20O2 AIQLNKITFBJPFO-WAYWQWQTSA-N CC/C=C\CCOC(=O)CC(C)C InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5- [(Z)-hex-3-enyl] 3-methylbutanoate 184.15 5367681 BXGC0030370 (2R,3S)-2,3-Dimethyl-6-methoxy-7-hydroxytetralin-1-one C13H16O3 QRXKBYPNTKDXIG-JGVFFNPUSA-N COc1cc2C[C@H](C)[C@H](C(=O)c2cc1O)C InChI=1S/C13H16O3/c1-7-4-9-5-12(16-3)11(14)6-10(9)13(15)8(7)2/h5-8,14H,4H2,1-3H3/t7-,8+/m0/s1 (2R,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one 220.11 53359574 CHEMBL1812649 BXGC0030371 n.a C46H76O19 OINSHPJVHHIBME-ANGPDHEJSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]([C@@]23C)CC[C@]2([C@@H]4C[C@H]3[C@@H]2[C@H](C)[C@@](O3)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C46H76O19/c1-19(18-59-41-38(56)36(54)33(51)28(16-47)61-41)9-12-46(58-6)20(2)31-27(65-46)15-26-24-8-7-22-13-23(49)14-30(45(22,5)25(24)10-11-44(26,31)4)63-43-40(37(55)34(52)29(17-48)62-43)64-42-39(57)35(53)32(50)21(3)60-42/h7,19-21,23-43,47-57H,8-1 932.5 BXGC0030372 6-Methylpyridin-3-ol C6H7NO DHLUJPLHLZJUBW-UHFFFAOYSA-N Cc1ccc(cn1)O InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3 6-methylpyridin-3-ol 109.05 14275 CHEMBL134979 BXGC0030373 n.a C16H20O4 OOXIYCFKVAWYJC-OELKAKTESA-N CO[C@H]1O[C@H](C)Cc2c1c1O[C@H](C(=O)c1cc2)C(C)C InChI=1S/C16H20O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,8-9,14,16H,7H2,1-4H3/t9-,14+,16+/m1/s1 (2S,7R,9S)-9-methoxy-7-methyl-2-propan-2-yl-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one 276.14 73356791 CHEMBL2419843 BXGC0030374 n.a C28H22O10 JGQBYBXYRUCBQY-NXEZZACHSA-N C[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c(O)cc(c1c1c(O)cc(c2c1cc1O[C@H](C)CC(=O)c1c2O)O)O InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3/t9-,10-/m1/s1 (2R)-5,6,8-trihydroxy-2-methyl-9-[(2R)-5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl]-2,3-dihydrobenzo[g]chromen-4-one 518.12 40525734 BXGC0030375 n.a C48H28O30 IIUPGTTUHKSCLM-XZBAWFTESA-N O[C@H]1COC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c(c(c(c5c(C(=O)O[C@H]1[C@@H]1OC(=O)c6cc(c7c8C(=O)O[C@@H]1[C@H](O)c8c(O)c(c7O)O)c(c(c6O)O)O)cc(O)c(c5O)O)c(c(=O)o3)c42)O)O)O)O InChI=1S/C48H28O30/c49-9-2-6-13(27(56)25(9)54)15-20-17-18-21(48(72)76-39(17)36(65)30(15)59)16(31(60)37(66)40(18)75-47(20)71)14-7(3-10(50)26(55)28(14)57)44(68)74-38(11(51)4-73-43(6)67)42-41-33(62)22-19(46(70)77-41)12(29(58)35(64)32(22)61)5-1-8(45(69)78-42) 1084.07 BXGC0030376 4-Methoxy-3,3',5-Trihydroxybibenzyl C15H16O4 XYWLGCOVGGWHHO-UHFFFAOYSA-N COc1ccc(cc1O)CCc1cc(O)cc(c1)O InChI=1S/C15H16O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3 5-[2-(3-hydroxy-4-methoxyphenyl)ethyl]benzene-1,3-diol 260.1 11459623 CHEMBL110154 BXGC0030377 (Z)-Docosenoic acid C22H42O2 ATNNLHXCRAAGJS-MRCUWXFGSA-N CCCCCCCCCCCCCCCCCCC/C=C\C(=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/b21-20- (Z)-docos-2-enoic acid 338.32 46234794 BXGC0030378 Shimobashiric Acid C C36H32O16 SUYLTDFWHNXGDX-DFPPRZEMSA-N OC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)[C@H]1[C@H](C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)O)[C@@H]([C@H]1c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29-,30-,31-, (2R)-2-[(1R,2R,3R,4R)-2-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 720.17 76335838 50446664 CHEMBL3113338 BXGC0030379 norfluorocurarine C19H20N2O VFUITWPFKLGEQA-UQZDHWHBSA-N C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13-,17-,19+/m0/s1 292.16 5581319 BXGC0030380 14-hydroxy-.beta.-caryophyllene C15H24O DFMBJBXEHZSTJQ-VZUCSPMQSA-N OCC1(C)CC2C1CC/C(=C/CCC2=C)/C InChI=1S/C15H24O/c1-11-5-4-6-12(2)13-9-15(3,10-16)14(13)8-7-11/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+ [(4E)-4,11-dimethyl-8-methylidene-11-bicyclo[7.2.0]undec-4-enyl]methanol 220.18 91747526 BXGC0030381 n.a C27H26O10 KAQZQIDWGNABJT-UHFFFAOYSA-N COc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)OC)C(=O)Oc1cc(C)c(c(c1)O)C(=O)OC InChI=1S/C27H26O10/c1-13-7-16(33-4)10-19(28)23(13)26(31)37-18-9-15(3)24(21(12-18)34-5)27(32)36-17-8-14(2)22(20(29)11-17)25(30)35-6/h7-12,28-29H,1-6H3 510.15 BXGC0030382 Obovatol C18H18O3 RVIUPPNYFNZVFG-UHFFFAOYSA-N C=CCc1cccc(c1)Oc1cc(CC=C)cc(c1O)O InChI=1S/C18H18O3/c1-3-6-13-8-5-9-15(10-13)21-17-12-14(7-4-2)11-16(19)18(17)20/h3-5,8-12,19-20H,1-2,6-7H2 5-prop-2-enyl-3-(3-prop-2-enylphenoxy)benzene-1,2-diol 282.13 45270574 CHEMBL551850 BXGC0030383 n.a C28H36O6 FANQOGXJPSTBOB-PJRLNDEMSA-N C[C@@H](CC(=O)O)CC[C@@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@H]2[C@@]3([C@@H]1CCC=C3C(=O)O2)C InChI=1S/C28H36O6/c1-18(14-24(29)30)12-13-27(2)20(17-33-25(31)15-19-8-5-4-6-9-19)16-23-28(3)21(26(32)34-23)10-7-11-22(27)28/h4-6,8-10,18,20,22-23H,7,11-17H2,1-3H3,(H,29,30)/t18-,20+,22-,23+,27+,28+/m1/s1 468.25 BXGC0030384 Vitamin A Palmitate C36H60O2 VYGQUTWHTHXGQB-FFHKNEKCSA-N CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate 524.46 5280531 CHEMBL1675 BXGC0030385 Sparteine C15H26N2 SLRCCWJSBJZJBV-ZQDZILKHSA-N C1CC[C@@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 234.21 644020 CHEMBL1908847 BXGC0030386 Magnaldehyde B C18H16O3 INTLXODHWXUPBA-HWKANZROSA-N O=C/C=C/c1ccc(c(c1)c1ccc(c(c1)CC=C)O)O InChI=1S/C18H16O3/c1-2-4-15-12-14(7-9-17(15)20)16-11-13(5-3-10-19)6-8-18(16)21/h2-3,5-12,20-21H,1,4H2/b5-3+ (E)-3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]prop-2-enal 280.11 5319187 CHEMBL250885 BXGC0030387 n.a C18H32O16 DBTMGCOVALSLOR-AXAHEAMVSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)O[C@H]([C@@H]2O)CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1 504.17 BXGC0030388 Cholestan-3Beta,5Alpha,6Beta-Triol C27H48O3 YMMFNKXZULYSOQ-RUXQDQFYSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol 420.36 91498 50045539 CHEMBL1278089 BXGC0030389 tetramethylpyrazine C8H12N2.ClH RQKFOGXUTRDQPB-UHFFFAOYSA-N Cc1nc(C)c(nc1C)C.Cl InChI=1S/C8H12N2.ClH/c1-5-6(2)10-8(4)7(3)9-5;/h1-4H3;1H hydron;2,3,5,6-tetramethylpyrazine;chloride 136.1 156709 CHEMBL1939729 BXGC0030390 IQX4U3PABG C16H16O2 BIYGTLDPTJMNET-HJWRWDBZSA-N COc1cc(/C=C\c2ccccc2)cc(c1)OC InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8- 1,3-dimethoxy-5-[(Z)-2-phenylethenyl]benzene 240.12 13556468 CHEMBL2165238 BXGC0030391 n.a C15H28O3 JQHTXZNYHSCIFE-MUGBGTHKSA-N O[C@@H]1CC[C@]([C@@H]2[C@@]1(C)CC[C@@H]2CC(O)(C)C)(C)O InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12+,14+,15+/m1/s1 256.2 BXGC0030392 (3E,7E)-2alpha,5alpha,10beta,13alpha-Tetraacetoxy-20-hydroxy-3,8-secotaxa-3,7,11-trien-9-one C28H38O10 BLAPWNMEZAESHV-GMRVMXMKSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](C(=O)/C(=C/C[C@@H]1OC(=O)C)/C)OC(=O)C)C InChI=1S/C28H38O10/c1-14-9-10-22(35-16(3)30)20(13-29)11-24(37-18(5)32)21-12-23(36-17(4)31)15(2)25(28(21,7)8)27(26(14)34)38-19(6)33/h9,11,21-24,27,29H,10,12-13H2,1-8H3/b14-9+,20-11+/t21-,22-,23-,24-,27+/m0/s1 [(1R,2S,3E,5S,7E,10R,13S)-2,10,13-triacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-5-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate 534.25 100959013 BXGC0030393 n.a C16H18O9 SGTCGCCQZOUMJJ-JZYAIQKZSA-N OC[C@H]1O[C@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16+/m1/s1 354.1 BXGC0030394 n.a C25H48O11S PVPLOFLVMFDWJG-RWVWRCSYSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C25H48O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(27)34-16-19(26)17-35-25-24(30)23(29)22(28)20(36-25)18-37(31,32)33/h19-20,22-26,28-30H,2-18H2,1H3,(H,31,32,33)/t19-,20+,22+,23-,24+,25-/m0/s1 [(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid 556.29 102201401 BXGC0030395 Morellin C33H36O7 COQAPWLZSHQTKA-BUZUJXMISA-N O=C/C(=C\CC12OC(C3[C@]42Oc2c(C(=O)C4=C[C@@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23?,32?,33-/m1/s1 544.25 5319894 BXGC0030396 Gamma-Thujaplicin C10H12O2 WKEWHSLZDDZONF-UHFFFAOYSA-N CC(c1ccc(=O)c(cc1)O)C InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12) 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one 164.08 12649 50330795 CHEMBL1275999 BXGC0030397 Ammiol C14H12O6 XSKZZVYURGCOGM-UHFFFAOYSA-N COc1c2oc(CO)cc(=O)c2c(c2c1occ2)OC InChI=1S/C14H12O6/c1-17-11-8-3-4-19-12(8)14(18-2)13-10(11)9(16)5-7(6-15)20-13/h3-5,15H,6H2,1-2H3 7-(hydroxymethyl)-4,9-dimethoxyfuro[3,2-g]chromen-5-one 276.06 621572 BXGC0030398 n.a C28H44O2 LESGHGUKCRHTCP-NBEWGGKZSA-N OO[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)C1)C InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(30-29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22+,24-,25+,26+,27+,28-/m1/s1 412.33 BXGC0030399 Ziyu glycoside II C35H56O8 MFIXLWYJTVEVGO-MDRUUOAKSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2C1(C)CC[C@@]1([C@H]2[C@](C)(O)C(C)CC1)C(=O)O)C)C InChI=1S/C35H56O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(36)18-42-28/h8,19,21-28,36-38,41H,9-18H2,1-7H3,(H,39,40)/t19?,21-,22?,23?,24+,25+,26-,27-,28+,31+,32?,33-,34-, (1R,4aS,6bR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 604.4 6324832 BXGC0030400 n.a C9H13NO3 GBTIOVXDLJPTEH-RQJHMYQMSA-N CC([C@@H]1N=C([C@@H](C1=O)C(=O)C)O)C InChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-7H,1-3H3,(H,10,13)/t6-,7+/m1/s1 183.09 BXGC0030401 n.a C17H16O3 BTMSZSUTMKSUKV-CMDGGOBGSA-N O=C(C1=C(O)C(C=CC1=O)(C)C)/C=C/c1ccccc1 InChI=1S/C17H16O3/c1-17(2)11-10-14(19)15(16(17)20)13(18)9-8-12-6-4-3-5-7-12/h3-11,20H,1-2H3/b9-8+ 268.11 BXGC0030402 Benzoylhypaconine C31H43NO9 MDFCJNFOINXVSU-DKWGSKJJSA-N COC[C@]12CCC(C34[C@@H]2[C@@H](OC)C(C3N(C1)C)[C@@]1([C@@H]2[C@@H]4C[C@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)O)OC InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18?,19+,20?,21-,22+,23?,24-,25+,26-,28-,29-,30?,31+/m0/s1 573.29 24883813 BXGC0030403 n.a C16H18O5 LSRWIDNPKXLEGE-UHFFFAOYSA-N O=CC(Cc1c(OC)cc(c2c1oc(=O)cc2)OC)(C)C InChI=1S/C16H18O5/c1-16(2,9-17)8-11-13(20-4)7-12(19-3)10-5-6-14(18)21-15(10)11/h5-7,9H,8H2,1-4H3 290.12 15609902 CHEMBL3426660 BXGC0030404 Ophiopogonin A C41H64O13 KSIVGTKSVYIZEB-GDUJLLAZSA-N O[C@H]1C[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25 764.43 46173858 BXGC0030405 n.a C41H74N10O11 ZQMLIVBQFXSJNR-OMWJTVCHSA-N O[C@@H](CC(=N[C@H]1C(=N[C@H](C(C)C)C(=N[C@@H](C(C)C)C(=N[C@@H](C(=N[C@@H](C(=N[C@@H](C(=O)O[C@@H]1C)C)O)CC(=N)O)O)[C@H](O)C)O)O)O)O)CCCCCCCCCCCCNC(=N)N InChI=1S/C41H74N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)51-33(25(6)52)38(59)47-28(21-29(42)54)35(56)46-24(5)40(61)62-26(7)34(39(60)50-31)48-30(55)20-27(53)18-16-14-12-10-8-9-11-13-15-17-19-45-41(43)44/h22-28,31-34,52-53H,8-21H2,1-7H3,(H2,42,54)(H,46,56) 882.55 BXGC0030406 n.a C24H41NO ZTNBSFMIFOLVCM-QAKNPMBRSA-N CO[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18+,19-,20+,21-,22-,23-,24+/m0/s1 359.32 BXGC0030407 Broussonin A C16H18O3 MSNVBURPCQDLEP-UHFFFAOYSA-N COc1ccc(c(c1)O)CCCc1ccc(cc1)O InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3 2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol 258.13 5315502 50251012 CHEMBL465879 BXGC0030408 Cassythicine C19H19NO4 MPWZJVCAMFAIGV-ZDUSSCGKSA-N COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2cc3CCN1C InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 325.13 442194 CHEMBL464528 BXGC0030409 Usambarine C30H34N4 JICXOAIUPFUZPK-DXBSEXLMSA-N C=C[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@H]1N(C)CCc2c1[nH]c1c2cccc1)[nH]c1c3cccc1 InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1 (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine 450.28 442121 CHEMBL1214432 BXGC0030410 Borapetoside F C27H34O11 UQBSOXXWYBLSSJ-XVSQQVGKSA-N OC[C@H]1O[C@@H](O[C@H]2C=C3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=CCC3)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-9,12,16-22,25,28-31H,4,6,10-11H2,1-3H3/t16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1 methyl (2S,6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,9,10,10a-hexahydrobenzo[f]isochromene-7-carboxylate 534.21 21625636 BXGC0030411 (2R,3S,4R,5R,6S)-2-[[(1As,1Bs,2S,5Ar,6S,6As)-1A-(Hydroxymethyl)-6-Methoxy-2,5A,6,6A-Tetrahydro-1Bh-Oxireno[5,6]Cyclopenta[1,3-C]Pyran-2-Yl]Oxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol C16H24O10 CQHVYUDLQLYNAI-ZVQRBJDRSA-N CO[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]2([C@H]1O2)CO)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-22-12-6-2-3-23-14(8(6)16(5-18)13(12)26-16)25-15-11(21)10(20)9(19)7(4-17)24-15/h2-3,6-15,17-21H,4-5H2,1H3/t6-,7+,8-,9+,10-,11+,12+,13+,14+,15-,16-/m1/s1 (2R,3S,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-methoxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 376.14 44144291 CHEMBL1608702 BXGC0030412 3'-Deoxysappanone B C16H14O5 PLLFWTNDXCAINR-MRXNPFEDSA-N Oc1ccc(cc1)C[C@@]1(O)COc2c(C1=O)ccc(c2)O InChI=1S/C16H14O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,17-18,20H,8-9H2/t16-/m1/s1 (3R)-3,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2H-chromen-4-one 286.08 57391100 CHEMBL1916188 BXGC0030413 Neokurarinol C27H32O7 ZAIBANKMNGFRNX-UHFFFAOYSA-N COc1cc(O)c(c2c1c(=O)cc(o2)c1ccc(cc1OC)O)CC(C(=C)C)CCC(O)(C)C InChI=1S/C27H32O7/c1-15(2)16(9-10-27(3,4)31)11-19-20(29)13-24(33-6)25-21(30)14-23(34-26(19)25)18-8-7-17(28)12-22(18)32-5/h7-8,12-14,16,28-29,31H,1,9-11H2,2-6H3 7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxychromen-4-one 468.21 5320098 BXGC0030414 Periplocin C36H56O13 KWBPKUMWVXUSCA-GPVLGVKUSA-N CO[C@@H]1C[C@@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3(C2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,24+,25+ 3-[(3S,5S,8R,9S,10R,13R,17R)-5,14-dihydroxy-3-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H- 696.37 9874859 BXGC0030415 n.a C11H20O JGJFZOVBBGQGOM-UHFFFAOYSA-N OCCC1=C(C)CCCC1(C)C InChI=1S/C11H20O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h12H,4-8H2,1-3H3 2-(2,6,6-trimethylcyclohexen-1-yl)ethanol 168.15 592706 BXGC0030416 PicrasinB C21H28O6 GESOKLRVLMVNMO-UHFFFAOYSA-N COC1=C(C)C2CC(=O)OC3C2(C(C1=O)C1(C)C(C3)C(C)CC(C1=O)O)C InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3 376.19 324546 BXGC0030417 3-vinylpyridine C7H7N DPZYLEIWHTWHCU-UHFFFAOYSA-N C=Cc1cccnc1 InChI=1S/C7H7N/c1-2-7-4-3-5-8-6-7/h2-6H,1H2 3-ethenylpyridine 105.06 14272 BXGC0030418 n.a C22H28O7 TXNQBTAOAOTBBK-AJAKECSLSA-N CCO[C@H]([C@@H]1COC[C@H]1[C@@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)OC)O InChI=1S/C22H28O7/c1-4-29-22(14-6-8-18(24)20(10-14)27-3)16-12-28-11-15(16)21(25)13-5-7-17(23)19(9-13)26-2/h5-10,15-16,21-25H,4,11-12H2,1-3H3/t15-,16-,21-,22+/m1/s1 404.18 BXGC0030419 Holarrhimine C21H36N2O ZCBATDUBXUJVRC-LQOGWUMHSA-N OC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H](N)C)CC=C1[C@]3(C)CC[C@@H](C1)N InChI=1S/C21H36N2O/c1-13(22)17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-24/h3,13,15-19,24H,4-12,22-23H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1 [(3S,8R,9S,10R,13R,14S,17S)-3-amino-17-[(1S)-1-aminoethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol 332.28 15559632 BXGC0030420 n.a C3H6O2S2 MVXFWIGJTYCCIF-CLTAVNFZSA-N O[C@@H]1C[S@](=O)SC1 InChI=1S/C3H6O2S2/c4-3-1-6-7(5)2-3/h3-4H,1-2H2/t3-,7+/m0/s1 137.98 BXGC0030421 n.a C20H34O3 YKCJDRTVRFPAMH-YDIYEOSVSA-N C=C[C@@]1(C)CC[C@H]2[C@@](O1)(C)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C20H34O3/c1-7-18(4)10-8-13-19(5)11-9-15(21)17(2,3)14(19)12-16(22)20(13,6)23-18/h7,13-16,21-22H,1,8-12H2,2-6H3/t13-,14+,15+,16+,18+,19-,20+/m1/s1 322.25 BXGC0030422 Schisandrone C21H24O5 DRKPZVVNEGETTG-XAAFQQQXSA-N COc1cc(ccc1OC)[C@H]1[C@H](C)[C@H](C)C(=O)c2c1cc(OC)c(c2)O InChI=1S/C21H24O5/c1-11-12(2)21(23)15-9-16(22)18(25-4)10-14(15)20(11)13-6-7-17(24-3)19(8-13)26-5/h6-12,20,22H,1-5H3/t11-,12+,20-/m1/s1 (2S,3S,4R)-4-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one 356.16 14078177 CHEMBL1080420 BXGC0030423 rotundone C15H22O NUWMTBMCSQWPDG-SDDRHHMPSA-N CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2=O)C InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1 (3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one 218.17 5321003 BXGC0030424 cis-isohumulone C21H30O5 QARXXMMQVDCYGZ-VFNWGFHPSA-N CC(CC(=O)C1=C(O)[C@@]([C@@H](C1=O)CC=C(C)C)(O)C(=O)CC=C(C)C)C InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m1/s1 (4R,5S)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one 362.21 21594782 BXGC0030425 n.a C78H124O36 ORMLQCLBYVIXAG-IZXCFIPDSA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)OC[C@H]1O[C@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@]([C@]3(CC2)C)(C)CC[C@H]2[C@@]4(C)CC[C@@H](C2(C)C)O[C@H]2O[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@H]( InChI=1S/C78H124O36/c1-11-74(7,99)18-12-13-34(26-79)63(97)100-31-41-50(88)52(90)62(113-67-57(95)53(91)59(33(2)106-67)110-66-58(96)60(40(83)30-103-66)111-64-54(92)46(84)37(80)27-101-64)70(108-41)114-71(98)78-23-21-72(3,4)25-36(78)35-14-15-44-75(8)19-17-45( 1636.79 BXGC0030426 Neociwujiaphenol C22H26O7 CSFGJEASQIWXHD-UHFFFAOYSA-N COc1cc2CC3COCC3C(c2c(c1O)OC)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H26O7/c1-25-15-7-12(8-16(26-2)20(15)23)18-14-10-29-9-13(14)5-11-6-17(27-3)21(24)22(28-4)19(11)18/h6-8,13-14,18,23-24H,5,9-10H2,1-4H3 4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-6-ol 402.17 5320062 BXGC0030427 Bauhiniastatin 4 C16H14O4 IAKYVWSFYNMJDD-UHFFFAOYSA-N COc1c2Oc3cccc(c3C=Cc2cc(c1C)O)O InChI=1S/C16H14O4/c1-9-13(18)8-10-6-7-11-12(17)4-3-5-14(11)20-16(10)15(9)19-2/h3-8,17-18H,1-2H3 1-methoxy-2-methylbenzo[b][1]benzoxepine-3,7-diol 270.09 11666202 CHEMBL480649 BXGC0030428 Deoxycytidine C9H13N3O4 CKTSBUTUHBMZGZ-SHYZEUOFSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=N)nc1O InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 227.09 13711 DB02594 DCZ CHEMBL66115 BXGC0030429 TETRACOSANE-D50 C24H50 POOSGDOYLQNASK-KNUOVWDMSA-N C([2H])(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15D2,16D2,17D2,18D2,19D2,20D2,21D2,22D2,23D2,24D2 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-pentacontadeuteriotetracosane 338.39 27870 BXGC0030430 dihydroabietyl alcohol C20H34O FLMIYUXOBAUKJM-ONSCTEFMSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCC1=C[C@H](CC[C@H]21)C(C)C)C InChI=1S/C20H34O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14-15,17-18,21H,5-11,13H2,1-4H3/t15-,17-,18-,19-,20+/m0/s1 [(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol 290.26 76964020 BXGC0030431 2-Ethyl-p-xylene C10H14 AXIUBBVSOWPLDA-UHFFFAOYSA-N CCc1cc(C)ccc1C InChI=1S/C10H14/c1-4-10-7-8(2)5-6-9(10)3/h5-7H,4H2,1-3H3 2-ethyl-1,4-dimethylbenzene 134.11 15653 BXGC0030432 Cimicifugic acid H C18H16O10 GLMCNOVFVQRZNZ-RDTXWAMCSA-N Oc1ccc(cc1)C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O InChI=1S/C18H16O10/c19-11-4-2-10(3-5-11)16(24)28-14(15(22)23)18(27,17(25)26)8-9-1-6-12(20)13(21)7-9/h1-7,14,19-21,27H,8H2,(H,22,23)(H,25,26)/t14-,18-/m1/s1 (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-(4-hydroxybenzoyl)oxybutanedioic acid 392.07 46209909 CHEMBL1096593 BXGC0030433 Aristolactam F Ii C17H13NO4 UQUSUGQKCAHMQJ-UHFFFAOYSA-N COc1c(O)c(OC)c2c3c1c1ccccc1cc3N=C2O InChI=1S/C17H13NO4/c1-21-15-11-9-6-4-3-5-8(9)7-10-12(11)13(17(20)18-10)16(22-2)14(15)19/h3-7,19H,1-2H3,(H,18,20) 295.08 183523 CHEMBL226655 BXGC0030434 Spathodic Acid C30H48O5 TUOYZAJHBIXONX-CGSJAQJOSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)13-15-30(24(34)35)16-14-28(5)18(22(30)23(25)33)7-8-20-26(3)11-10-21(32)27(4,17-31)19(26)9-12-29(20,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23+,26+,27-,28-,29-,30+/m1/s1 (1S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 21594148 50253200 CHEMBL493893 BXGC0030435 Dictyoxide C20H32O ZVISKBJODPRNQM-BGTOTAHLSA-N CC(=CCC[C@H]([C@@H]1CC[C@@]2(O[C@H]1[C@@H]1C(=CC[C@@H]21)C)C)C)C InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)16-11-12-20(5)17-10-9-15(4)18(17)19(16)21-20/h7,9,14,16-19H,6,8,10-12H2,1-5H3/t14-,16+,17-,18-,19-,20+/m1/s1 288.25 21726361 BXGC0030436 n.a C15H22O4 FCBNTAJEZHMKMS-RJZRQDKASA-N OC(=O)C(=C)[C@@H]1CC[C@@]2([C@](C1)(O)C(=C)[C@@H](CC2)O)C InChI=1S/C15H22O4/c1-9(13(17)18)11-4-6-14(3)7-5-12(16)10(2)15(14,19)8-11/h11-12,16,19H,1-2,4-8H2,3H3,(H,17,18)/t11-,12-,14+,15-/m1/s1 266.15 BXGC0030437 Cuparene C15H22 SLKPBCXNFNIJSV-UHFFFAOYSA-N Cc1ccc(cc1)C1(C)CCCC1(C)C InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3 1-methyl-4-(1,2,2-trimethylcyclopentyl)benzene 202.17 519346 BXGC0030438 N-Debenzoyl-N-cinnamoyltaxol C49H53NO14 SESDEFPIFUOEIX-UFWAFWIVSA-N OC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)/C=C/c1ccccc1 InChI=1S/C49H53NO14/c1-27-33(62-45(58)39(55)38(31-18-12-8-13-19-31)50-36(54)23-22-30-16-10-7-11-17-30)25-49(59)43(63-44(57)32-20-14-9-15-21-32)41-47(6,34(53)24-35-48(41,26-60-35)64-29(3)52)42(56)40(61-28(2)51)37(27)46(49,4)5/h7-23,33-35,38-41,43,53,55,59H 879.35 10373467 CHEMBL500509 BXGC0030439 uridine C9H12N2O6 DRTQHJPVMGBUCF-AYZDMWBASA-N OC[C@H]1O[C@H](C(C1O)O)n1ccc(nc1=O)O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6?,7?,8-/m1/s1 1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 244.07 45356795 BXGC0030440 Pulchellamine F C26H30N2O6 RSGXFKJWMJPECM-XQQBHHJWSA-N O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](CN[C@H](C(=O)O)Cc1c[nH]c4c1cccc4)C(=O)O3)C(=C)[C@H](C2)O InChI=1S/C26H30N2O6/c1-12-7-21(30)23-17(26(33)34-24(23)22-13(2)20(29)9-16(12)22)11-28-19(25(31)32)8-14-10-27-18-6-4-3-5-15(14)18/h3-6,10,16-17,19-24,27-30H,1-2,7-9,11H2,(H,31,32)/t16-,17-,19-,20-,21-,22-,23+,24+/m0/s1 (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid 466.21 24862016 CHEMBL516867 BXGC0030441 3'-O-forosaminyl-griseusin A C30H35NO11 GBCIKOFDQWOMIP-YVYZCLHYSA-N CC(=O)O[C@H]1C[C@H](C)O[C@]2([C@H]1O[C@@H]1CC[C@@H]([C@H](O1)C)N(C)C)O[C@H]1CC(=O)O[C@H]1C1=C2C(=O)c2c(C1=O)cccc2O InChI=1S/C30H35NO11/c1-13-11-20(38-15(3)32)29(40-22-10-9-17(31(4)5)14(2)37-22)30(41-13)25-24(28-19(42-30)12-21(34)39-28)26(35)16-7-6-8-18(33)23(16)27(25)36/h6-8,13-14,17,19-20,22,28-29,33H,9-12H2,1-5H3/t13-,14+,17-,19-,20-,22+,28+,29-,30-/m0/s1 585.22 3074466 BXGC0030442 9-Hydroxyglabratolide C19H24O6 YAVQKFOMLWQFEM-JWCOLNTHSA-N O=C/C/1=C/CC/C(=C/C2C(C(C1O)OC(=O)C(C)C)C(=C)C(=O)O2)/C InChI=1S/C19H24O6/c1-10(2)18(22)25-17-15-12(4)19(23)24-14(15)8-11(3)6-5-7-13(9-20)16(17)21/h7-10,14-17,21H,4-6H2,1-3H3/b11-8+,13-7- [(6E,10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate 348.16 5991494 BXGC0030443 Thalrugosidine C38H42N2O7 NVIHKJYGMWNYEP-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2c(c1O)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 638.3 5321920 CHEMBL507858 BXGC0030444 4-[(4S,5S)-4-(4-hydroxy-3-methoxy-phenyl)-1,3-dioxan-5-yl]-2-methoxy-phenol C18H20O6 IXHCXCCPMCROLR-FZKQIMNGSA-N COc1cc(ccc1O)[C@H]1OCOC[C@@H]1c1ccc(c(c1)OC)O InChI=1S/C18H20O6/c1-21-16-7-11(3-5-14(16)19)13-9-23-10-24-18(13)12-4-6-15(20)17(8-12)22-2/h3-8,13,18-20H,9-10H2,1-2H3/t13-,18-/m1/s1 4-[(4S,5S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenol 332.13 10871293 BXGC0030445 Hopenone I C30H48O QIPITLICOVJMDG-KCFNGDSUSA-N CC(C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h19,22-24H,9-18H2,1-8H3/t22-,23+,24+,27-,28-,29+,30+/m0/s1 (5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-2,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-9-one 424.37 21603525 BXGC0030446 fragransin C1 C21H26O6 KBIHHHDCLJQNHG-DGWQTREISA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20-,21+/m1/s1 4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 374.17 13870579 BXGC0030447 n.a C16H20O4 KBPAOKSMUDDOIN-BMIGLBTASA-N CC(=O)OCCc1c(C)cc2c(c1C)C(=O)[C@@H]([C@@H]2O)C InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3/t10-,15+/m1/s1 276.14 BXGC0030448 n.a C17H16O5 WNIMXUIAAZPDPV-OAHLLOKOSA-N COc1cc(ccc1O)[C@H]1CC(=O)c2c(O1)c(OC)ccc2 InChI=1S/C17H16O5/c1-20-14-5-3-4-11-13(19)9-15(22-17(11)14)10-6-7-12(18)16(8-10)21-2/h3-8,15,18H,9H2,1-2H3/t15-/m1/s1 300.1 BXGC0030449 n.a C46H76O18 DREADZZMWCBWPA-NGGLJIRASA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H76O18/c1-19(18-58-41-38(54)37(53)34(50)29(17-47)62-41)10-13-46(57-7)20(2)31-28(64-46)16-27-25-9-8-23-14-24(61-42-39(55)35(51)32(48)21(3)59-42)15-30(45(23,6)26(25)11-12-44(27,31)5)63-43-40(56)36(52)33(49)22(4)60-43/h8,19-22,24-43,47-56H,9-18H2 916.5 21630159 BXGC0030450 sinapyl alcohol C11H14O4 LZFOPEXOUVTGJS-ONEGZZNKSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ 4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol 210.09 5280507 55B CHEMBL1800816 BXGC0030451 longifolene C15H24 PDSNLYSELAIEBU-GUIRCDHDSA-N C=C1[C@H]2CC[C@H]3[C@]1(C)CCCC([C@@H]23)(C)C InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1 204.19 1796220 CHEMBL519092 BXGC0030452 eichlerianic acid C30H50O4 ZKBGKWZSOPPDSD-ZFQFSHTNSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C(=C)C InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24-,27-,28+,29+,30-/m0/s1 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid 474.37 12315516 CHEMBL479140 BXGC0030453 (+)-4alpha-Benzylthiocatechin C22H20O6S YYEFTOIQHQHUQZ-YPAWHYETSA-N O[C@@H]1[C@H](Oc2c([C@H]1SCc1ccccc1)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C22H20O6S/c23-14-9-17(26)19-18(10-14)28-21(13-6-7-15(24)16(25)8-13)20(27)22(19)29-11-12-4-2-1-3-5-12/h1-10,20-27H,11H2/t20-,21-,22-/m1/s1 (2R,3R,4R)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 412.1 13990900 BXGC0030454 actinge C25H35N5O6 QVPGTVRJQRWWFX-KNJMJIDISA-N OC[C@@H]1N=C(O)[C@H](CC)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(C[C@@H](N=C1O)c1ccccc1)O)CC InChI=1S/C25H35N5O6/c1-3-16-22(33)29-19(14-31)23(34)28-18(15-9-6-5-7-10-15)13-21(32)26-17(4-2)25(36)30-12-8-11-20(30)24(35)27-16/h5-7,9-10,16-20,31H,3-4,8,11-14H2,1-2H3,(H,26,32)(H,27,35)(H,28,34)(H,29,33)/t16-,17-,18+,19-,20-/m0/s1 (3S,7R,10S,13S,16S)-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone 501.26 11762842 BXGC0030455 Lespeflorin E1 C18H18O6 KQIIEUWMLQSINE-UHFFFAOYSA-N COc1c(ccc(c1OC)O)C1=Cc2c(OC1)c(OC)c(cc2)O InChI=1S/C18H18O6/c1-21-16-12(5-7-14(20)18(16)23-3)11-8-10-4-6-13(19)17(22-2)15(10)24-9-11/h4-8,19-20H,9H2,1-3H3 3-(4-hydroxy-2,3-dimethoxyphenyl)-8-methoxy-2H-chromen-7-ol 330.11 25243078 CHEMBL560441 BXGC0030456 n.a C59H92O29S XVHKKALGZZJNPJ-IBYKXQJFSA-M OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@H]4[C@](OC3=O)(C)CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O[ InChI=1S/C59H92O29S/c1-24(2)11-10-16-58(8)48-28(62)19-57(7)27-12-13-33-55(4,5)34(15-17-56(33,6)26(27)14-18-59(48,57)54(72)87-58)82-52-46(38(67)32(23-78-52)88-89(73,74)75)86-53-47(85-49-39(68)35(64)29(63)22-77-49)40(69)43(25(3)79-53)83-51-42(71)45(37(66)31 1295.54 BXGC0030457 cis-Neoabienol C20H34O FUOYNUQYIXMTMU-VIZKELAOSA-N C/C=C(/C=C\C1[C@](C)(O)CCC2[C@]1(C)CCCC2(C)C)\C InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9-10,16-17,21H,8,11-14H2,1-6H3/b10-9-,15-7+/t16?,17?,19-,20+/m0/s1 (2R,8aS)-2,5,5,8a-tetramethyl-1-[(1Z,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 290.26 5320045 BXGC0030458 Aloenin B C34H38O17 IZBGWXJOIXZDBF-WLFSTHIVSA-N OC[C@H]1O[C@@H](Oc2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O InChI=1S/C34H38O17/c1-15-9-19(46-33-31(44)29(42)27(40)22(13-35)49-33)11-21(26(15)20-10-18(45-2)12-25(39)47-20)48-34-32(30(43)28(41)23(14-36)50-34)51-24(38)8-5-16-3-6-17(37)7-4-16/h3-12,22-23,27-37,40-44H,13-14H2,1-2H3/b8-5+/t22-,23-,27-,28-,29+,30+,31-,32 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methoxy-6-oxopyran-2-yl)-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 718.21 6442939 BXGC0030459 n.a C38H56O9 OGYGNDBOJQVAPL-XNXABBSNSA-N CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](OC(=O)C(=CC)C)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](O)CC(=O)C2(C)C)[C@@H]1OC1(C)C InChI=1S/C38H56O9/c1-12-19(2)32(42)45-24-18-36(8)22(21-15-23(46-33(21)43-11)31-35(6,7)47-31)13-14-25(36)38(10)29(44-20(3)39)16-26-34(4,5)27(40)17-28(41)37(26,9)30(24)38/h12,14,21-24,26,28-31,33,41H,13,15-18H2,1-11H3/t21-,22-,23-,24+,26-,28-,29+,30+,31-,33 656.39 BXGC0030460 Miraxanthin I C14H18N2O7S KRWNKOCPQBHMPM-FKEZDPINSA-N CS(=O)CCC(C(=O)O)/N=C/C=C/1\CC(NC(=C1)C(=O)O)C(=O)O InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b8-2-,15-4+ 2-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]azaniumyl-4-methylsulfinylbutanoate 358.08 22524382 BXGC0030461 yakuchinone-A C20H24O3 TXELARZTKDBEKS-UHFFFAOYSA-N COc1cc(CCC(=O)CCCCc2ccccc2)ccc1O InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3 1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptan-3-one 312.17 133145 BXGC0030462 (+)-Norjusiphine C17H19NO3 BXWMZVREXWPYKF-AWEZNQCLSA-N COc1ccc2c(c1O)[C@@H](NCC2)Cc1ccc(cc1)O InChI=1S/C17H19NO3/c1-21-15-7-4-12-8-9-18-14(16(12)17(15)20)10-11-2-5-13(19)6-3-11/h2-7,14,18-20H,8-10H2,1H3/t14-/m0/s1 (1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-8-ol 285.14 15690956 CHEMBL462757 BXGC0030463 n.a C20H34O2 NWSQVRODJPEYDX-RTBCOKGWSA-N OCC[C@H](CC[C@@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C)C InChI=1S/C20H34O2/c1-14(9-12-21)7-8-16-15(2)13-17(22)18-19(3,4)10-6-11-20(16,18)5/h13-14,16,18,21H,6-12H2,1-5H3/t14-,16+,18-,20+/m0/s1 306.26 BXGC0030464 Salvigreside D C28H42O8 YJFUPLDNQJPTTQ-FBZHHMNTSA-N CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H](C)[C@]([C@@H]3[C@]2(C)C(=CCC3)C)(C)CCc2cocc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H42O8/c1-16-7-6-8-21-27(4,11-9-19-10-12-33-14-19)17(2)13-22(28(16,21)5)36-26-25(32)24(31)23(30)20(35-26)15-34-18(3)29/h7,10,12,14,17,20-26,30-32H,6,8-9,11,13,15H2,1-5H3/t17-,20-,21-,22+,23-,24+,25-,26+,27+,28+/m1/s1 [(2R,3S,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[2-(furan-3-yl)ethyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 506.29 11214324 BXGC0030465 ballotetroside C39H52O23 NPVUMVVTBDKDDD-TXEQUVPISA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8 [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dih 888.29 44584314 50269677 CHEMBL449150 BXGC0030466 n.a C13H16O4 WSYJFMHOBOFVCJ-JCMPJRQWSA-N C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@H](C2)O)(C)O InChI=1S/C13H16O4/c1-3-4-9-5-8-6-11(14)13(2,16)12(15)10(8)7-17-9/h3-5,11,14,16H,6-7H2,1-2H3/b4-3+/t11-,13+/m0/s1 236.1 BXGC0030467 6-O-Caffeoylarbutin C21H22O10 OONDLKCAZJZRCW-CTPWMPFQSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 434.12 15689808 BXGC0030468 laurenquinone A C22H20O7 VHXGADCMKFUNJN-UHFFFAOYSA-N COC(=O)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1O)CC=C(C)C)O InChI=1S/C22H20O7/c1-9(2)5-6-11-14(23)8-13-16(19(11)25)21(27)17-12(18(13)24)7-10(3)15(20(17)26)22(28)29-4/h5,7-8,23,25-26H,6H2,1-4H3 methyl 1,6,8-trihydroxy-3-methyl-7-(3-methylbut-2-enyl)-9,10-dioxoanthracene-2-carboxylate 396.12 23661635 BXGC0030469 10-Deacetylbaccatin III C29H36O10 YWLXLRUDGLRYDR-UHFFFAOYSA-N CC(=O)OC12COC1CC(C1(C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(=C(C2(C)C)C(C1=O)O)C)C)O InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3 544.23 125001 CHEMBL1713307 BXGC0030470 Picroside III C25H30O13 RMSKZOXJAHOIER-GGKKSNITSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 538.17 24121289 CHEMBL2332349 BXGC0030471 n.a C30H42O9 ZBAPFMPUNXTWQQ-WUBSRZGMSA-N O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C InChI=1S/C30H42O9/c1-15-24(33)25(34)26(35)27(38-15)39-18-8-10-28(2)17(12-18)5-6-20-21(28)13-22(31)29(3)19(9-11-30(20,29)36)16-4-7-23(32)37-14-16/h4,7,12,14-15,18-22,24-27,31,33-36H,5-6,8-11,13H2,1-3H3/t15-,18-,19+,20-,21-,22+,24-,25+,26+,27-,28-,29-,30-/m 546.28 BXGC0030472 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-ZMVGXLHTSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1 424.14 11973122 BXGC0030473 Calendulagycoside B C48H76O19 YDZWHGJRWMQCDP-NKILCQAGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4 956.5 44566499 CHEMBL500221 BXGC0030474 (1-Propyldecyl)cyclohexane C19H38 IUKSHHIAVABBGM-UHFFFAOYSA-N CCCCCCCCCC(C1CCCCC1)CCC InChI=1S/C19H38/c1-3-5-6-7-8-9-11-15-18(14-4-2)19-16-12-10-13-17-19/h18-19H,3-17H2,1-2H3 tridecan-4-ylcyclohexane 266.3 524438 BXGC0030475 1,7-dihydroxy-2,3-dimethoxyxanthone C15H12O6 BLXIZCDWQXDWQF-UHFFFAOYSA-N COc1c(OC)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O InChI=1S/C15H12O6/c1-19-11-6-10-12(14(18)15(11)20-2)13(17)8-5-7(16)3-4-9(8)21-10/h3-6,16,18H,1-2H3 1,7-dihydroxy-2,3-dimethoxyxanthen-9-one 288.06 10039726 BXGC0030476 Visartiside E C27H32O11 MHNSACWVEAXCGK-JVYJMAPHSA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1)O InChI=1S/C27H32O11/c28-13-19-21(30)23(22(31)25(37-19)34-14-18-9-5-2-6-10-18)38-26-24(32)27(33,16-36-26)15-35-20(29)12-11-17-7-3-1-4-8-17/h1-12,19,21-26,28,30-33H,13-16H2/b12-11+/t19-,21-,22-,23+,24+,25-,26+,27-/m1/s1 [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate 532.19 46184806 CHEMBL1082561 BXGC0030477 GALBACIN C20H20O5 QFUXQRHAJWXPGP-UHFFFAOYSA-N CC1C(OC(C1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3 5-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 340.13 234441 BXGC0030478 delphinidin-3,5-diglucoside C27H30O17 ZQMDJECDLYTUCE-LCENJUANSA-N OC[C@H]1O[C@@H](Oc2cc(=O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(o3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,31-39H,6-7H2/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-(3,4,5-trihydroxyphenyl)chromen-7-one 626.15 25201902 BXGC0030479 5-hydroxy-2-methylchromone C10H8O3 WELXSIFHTDZTJK-UHFFFAOYSA-N Cc1cc(=O)c2c(o1)cccc2O InChI=1S/C10H8O3/c1-6-5-8(12)10-7(11)3-2-4-9(10)13-6/h2-5,11H,1H3 5-hydroxy-2-methylchromen-4-one 176.05 821390 BXGC0030480 n.a C19H28O3 ONVVZSHYQMOXLN-TVAXZMIWSA-N O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17+,18+,19+/m1/s1 (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione 304.2 57386713 BXGC0030481 1,11-Tridecadiene-3,5,7,9-tetrayne C13H8 KBEMPFYJJCTZIG-GQCTYLIASA-N C/C=C/C#CC#CC#CC#CC=C InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4,6H,1H2,2H3/b6-4+ (11E)-trideca-1,11-dien-3,5,7,9-tetrayne 164.06 5322026 BXGC0030482 retrorsine C18H25NO6 BCJMNZRQJAVDLD-XKLVTHTNSA-N CC=C1C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/t11-,14-,15-,18-/m1/s1 351.17 10191 BXGC0030483 6-O-Methylmangostanin C25H26O6 XMZHFNRJGBRHGV-UHFFFAOYSA-N COc1cc2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2c(c1OC)CC=C(C)C)O InChI=1S/C25H26O6/c1-13(2)7-8-15-20-17(12-19(28-5)24(15)29-6)30-18-11-16-14(9-10-25(3,4)31-16)22(26)21(18)23(20)27/h7,9-12,26H,8H2,1-6H3 422.17 102187620 CHEMBL3421660 BXGC0030484 Encecalin C14H16O3 WXVLCNREBFDEKS-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2cc1C(=O)C InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3 1-(7-methoxy-2,2-dimethylchromen-6-yl)ethanone 232.11 114703 CHEMBL451983 BXGC0030485 Methylene-Bis-Methylphlorobutyrophenone C23H28O8 JBOIEATWPCRELN-UHFFFAOYSA-N CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)O)c(c(c1O)C)O InChI=1S/C23H28O8/c1-5-7-14(24)16-20(28)10(3)18(26)12(22(16)30)9-13-19(27)11(4)21(29)17(23(13)31)15(25)8-6-2/h26-31H,5-9H2,1-4H3 1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one 432.18 16046225 50191686 CHEMBL213124 BXGC0030486 (2S,3R,4S,5S,6R)-2-[(3S,6E)-8-Hydroxy-3,7-Dimethylocta-1,6-Dien-3-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol C16H28O7 NEZCMGYOACDFPH-ZQMBXQQMSA-N OC/C(=C/CC[C@](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C=C)C)/C InChI=1S/C16H28O7/c1-4-16(3,7-5-6-10(2)8-17)23-15-14(21)13(20)12(19)11(9-18)22-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15+,16-/m1/s1 (2S,3R,4S,5S,6R)-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 332.18 44559174 CHEMBL469619 BXGC0030487 11alpha-Methoxyurs-12-ene-3beta,16beta-diol C31H52O3 WPHQDYMFNVAWGH-OUCQISFISA-N CO[C@@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)O InChI=1S/C31H52O3/c1-18-10-13-29(6)24(33)17-31(8)20(25(29)19(18)2)16-21(34-9)26-28(5)14-12-23(32)27(3,4)22(28)11-15-30(26,31)7/h16,18-19,21-26,32-33H,10-15,17H2,1-9H3/t18-,19+,21-,22+,23+,24+,25+,26-,28+,29-,30-,31-/m1/s1 (3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol 472.39 44235666 BXGC0030488 PHYTONE C18H36O WHWDWIHXSPCOKZ-IRXDYDNUSA-N C[C@@H](CCCC(C)C)CCC[C@@H](CCCC(=O)C)C InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3/t16-,17-/m0/s1 (6S,10S)-6,10,14-trimethylpentadecan-2-one 268.28 1810797 BXGC0030489 Aucubigenin C9H12O4 BACWCXKATFIVFS-YRXIUSAGSA-N OCC1=CC([C@H]2[C@@H]1C(O)OC=C2)O InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7?,8+,9?/m0/s1 (4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol 184.07 10058196 BXGC0030490 Sophodibenzoside B C26H30O15 UMKKAPDEEXWINW-ZHVPDQJESA-N COc1ccc(cc1O)C(=O)C(=O)c1ccc(cc1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H30O15/c1-37-16-5-2-10(6-14(16)28)18(30)19(31)12-4-3-11(7-13(12)27)40-26-24(36)22(34)21(33)17(41-26)9-39-25-23(35)20(32)15(29)8-38-25/h2-7,15,17,20-29,32-36H,8-9H2,1H3/t15-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 1-(3-hydroxy-4-methoxyphenyl)-2-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethane-1,2-dione 582.16 73603972 CHEMBL3092850 BXGC0030491 n.a C12H14O8 AXXGOYGLECXHIE-MVWJERBFSA-N O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1ccc(c(c1)O)O InChI=1S/C12H14O8/c13-7-2-1-6(3-8(7)14)10(16)19-4-12(18)5-20-11(17)9(12)15/h1-3,9,11,13-15,17-18H,4-5H2/t9-,11+,12+/m0/s1 [(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 3,4-dihydroxybenzoate 286.07 71539188 BXGC0030492 trans-3-Nonene C9H18 YCBSHDKATAPNIA-FNORWQNLSA-N CCCCC/C=C/CC InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h5,7H,3-4,6,8-9H2,1-2H3/b7-5+ (E)-non-3-ene 126.14 5364445 BXGC0030493 Clausine P C15H15NO2 BOWHMVWINBRMRI-UHFFFAOYSA-N COc1cc2[nH]c3c(c2cc1C)cccc3OC InChI=1S/C15H15NO2/c1-9-7-11-10-5-4-6-13(17-2)15(10)16-12(11)8-14(9)18-3/h4-8,16H,1-3H3 1,7-dimethoxy-6-methyl-9H-carbazole 241.11 15550281 BXGC0030494 n.a C29H36O11 ODNBCUGTIYPOAI-GJISFQDQSA-N CC1=C/C(=C\[C@@H](C(=O)[C@@]2(C)CC[C@]34O[C@](C2)(O)[C@@]2([C@@H]4C[C@H](O2)[C@@H]2[C@@]4(C3)OC(=O)[C@@H]([C@H]4OC2(C)C)O)O)C)/OC1=O InChI=1S/C29H36O11/c1-13(8-15-9-14(2)22(32)36-15)20(31)25(5)6-7-26-12-27-19(24(3,4)38-21(27)18(30)23(33)39-27)16-10-17(26)29(35,37-16)28(34,11-25)40-26/h8-9,13,16-19,21,30,34-35H,6-7,10-12H2,1-5H3/b15-8+/t13-,16-,17+,18+,19-,21+,25-,26-,27+,28-,29-/m0/s1 560.23 72714924 BXGC0030495 Neotriptophenolide C21H26O4 YQHBJMHUMJXFDN-UHFFFAOYSA-N COc1c2CCC3C(c2c(cc1C(C)C)O)(C)CCC1=C3COC1=O InChI=1S/C21H26O4/c1-11(2)14-9-17(22)18-13(19(14)24-4)5-6-16-15-10-25-20(23)12(15)7-8-21(16,18)3/h9,11,16,22H,5-8,10H2,1-4H3 9-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one 342.18 5320117 BXGC0030496 n.a C23H24O9 TYDRPFWXPHBCDP-ZXGBLKHXSA-N CC(=O)O[C@H]1O[C@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@H]([C@H]([C@@H]1C)O)O InChI=1S/C23H24O9/c1-11-20(27)21(28)23(32-22(11)29-12(2)24)30-15-6-3-13(4-7-15)18-10-17(26)16-8-5-14(25)9-19(16)31-18/h3-9,11,18,20-23,25,27-28H,10H2,1-2H3/t11-,18-,20-,21-,22-,23-/m0/s1 444.14 BXGC0030497 calycosin-7-O-beta-D-glucoside C22H22O10 WACBUPFEGWUGPB-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 5318267 50021397 CHEMBL3289608 BXGC0030498 Dimethyl 3,5-dimethoxyphthalate C12H14O6 JUKQMQKLYKDEFP-UHFFFAOYSA-N COc1cc(OC)c(c(c1)C(=O)OC)C(=O)OC InChI=1S/C12H14O6/c1-15-7-5-8(11(13)17-3)10(12(14)18-4)9(6-7)16-2/h5-6H,1-4H3 dimethyl 3,5-dimethoxybenzene-1,2-dicarboxylate 254.08 3447295 BXGC0030499 4-Methylenemiltirone C18H18O2 LZQLPNKJTUROMD-UHFFFAOYSA-N CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3=C)C InChI=1S/C18H18O2/c1-10(2)15-9-12-7-8-13-11(3)5-4-6-14(13)16(12)18(20)17(15)19/h7-10H,3-6H2,1-2H3 8-methylidene-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione 266.13 14609851 BXGC0030500 Bileucofisetinidin C30H26O11 CLPJKIKSHFLLGR-RTJSNJMCSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1cc2c(cc1O)O[C@@H]([C@H]([C@@H]2O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-3-4-15-23(9-14)40-29(12-1-5-18(32)21(35)7-12)27(38)25(15)16-10-17-24(11-20(16)34)41-30(28(39)26(17)37)13-2-6-19(33)22(36)8-13/h1-11,25-39H/t25-,26-,27+,28+,29-,30-/m1/s1 (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,4,7-triol 562.15 101297694 BXGC0030501 Regelindiol B C31H50O4 DNAMZLPKKDEZFD-IOENJBPQSA-N COC(=O)[C@]1(C)CC(O)[C@]2(C(C1)C1=CCC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C31H50O4/c1-26(2)21-11-14-31(7)22(29(21,5)13-12-23(26)32)10-9-19-20-17-27(3,25(34)35-8)18-24(33)28(20,4)15-16-30(19,31)6/h9,20-24,32-33H,10-18H2,1-8H3/t20?,21?,22?,23-,24?,27-,28+,29-,30?,31+/m0/s1 methyl (2S,4aR,6bR,10S,12aR)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate 486.37 5320902 BXGC0030502 n.a C39H62O13 UKYWGTXQBHFTLO-VBILTHLYSA-N COOC(=O)[C@]1(C)[C@@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H](OC)C[C@@]2([C@H]1CC[C@]1([C@H]2CC=C2[C@@]1(C)C[C@H](O)[C@]1([C@H]2CC(CC1)(C)C)C(=O)OC)C)C InChI=1S/C39H62O13/c1-34(2)14-15-39(33(46)48-8)21(16-34)20-10-11-24-35(3)17-22(47-7)30(51-31-29(44)28(43)27(42)23(19-40)50-31)38(6,32(45)52-49-9)25(35)12-13-36(24,4)37(20,5)18-26(39)41/h10,21-31,40-44H,11-19H2,1-9H3/t21-,22+,23+,24-,25+,26-,27+,28-,29+,30 738.42 BXGC0030503 isoadenolin B C22H28O7 OWZOEAKQPTYTKK-KKKROVPOSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31[C@H]1O[C@@H]4[C@@]5([C@H]3CC[C@H]4C(=C)C5=O)[C@](O1)([C@H]2O)O)(C)C InChI=1S/C22H28O7/c1-9-11-5-6-12-20-13(27-10(2)23)7-8-19(3,4)14(20)16(25)22(26)21(12,15(9)24)17(11)28-18(20)29-22/h11-14,16-18,25-26H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16-,17-,18-,20-,21-,22+/m0/s1 404.18 56669880 CHEMBL1802167 BXGC0030504 n.a C17H20O HLHBDMWPPKHNDQ-ZHACJKMWSA-N C=CCCCCC/C=C/CC#CC#CC(=O)C=C InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10+ 240.15 BXGC0030505 Vitamin E C29H50O2 GVJHHUAWPYXKBD-QLVXXPONSA-N C[C@@H](CCC[C@@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29+/m1/s1 (2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol 430.38 1548900 BXGC0030506 (-)-Isopiperitenone C10H14O SEZLYIWMVRUIKT-SECBINFHSA-N CC1=CC(=O)[C@H](CC1)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1 (6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one 150.1 439733 IT9 BXGC0030507 Albopetasin C20H28O3 IDKJGEXZZAIZPB-ZBVMZCLZSA-N C/C=C(\C(=O)O[C@@H]1c2c(C)coc2C[C@@H]2[C@@]1(C)[C@@H](C)CCC2)/C InChI=1S/C20H28O3/c1-6-12(2)19(21)23-18-17-13(3)11-22-16(17)10-15-9-7-8-14(4)20(15,18)5/h6,11,14-15,18H,7-10H2,1-5H3/b12-6-/t14-,15+,18+,20+/m0/s1 [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 316.2 5317196 BXGC0030508 1-Heptadecanol C17H36O GOQYKNQRPGWPLP-GZXVCZRGSA-N CCCCCCCCCCCCCCCC[14CH2]O InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3/i17+2 heptadecan-1-ol 256.28 10015395 BXGC0030509 n.a C15H18O7 ILVQHXXGELZSSA-BOSGJCBOSA-N CC[C@H]([C@@H]1O[C@@H]2[C@@H]3[C@@]1(O)C=C[C@@H]3C(=CO2)C(=O)OC)C(=O)O InChI=1S/C15H18O7/c1-3-7(12(16)17)11-15(19)5-4-8-9(13(18)20-2)6-21-14(22-11)10(8)15/h4-8,10-11,14,19H,3H2,1-2H3,(H,16,17)/t7-,8-,10-,11+,14-,15+/m1/s1 310.11 BXGC0030510 Majonoside-R1 C42H72O15 TVWNWTCNFUZDDJ-OKTAXTKLSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]- 816.49 21637587 CHEMBL1773988 BXGC0030511 Ethyl pidolate C7H11NO3 QYJOOVQLTTVTJY-YFKPBYRVSA-N CCOC(=O)[C@@H]1CCC(=N1)O InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 ethyl (2S)-5-oxopyrrolidine-2-carboxylate 157.07 2724446 CHEMBL4229168 BXGC0030512 n.a C20H24O6 FEBSXNBVWFAZRC-AGSPZYBDSA-N CO[C@H]1O[C@H]2C=C1C[C@H](OC(=O)C(=C)C)[C@@H]1[C@@H](/C=C(/C2)\C)OC(=O)C1=C InChI=1S/C20H24O6/c1-10(2)18(21)25-16-9-13-8-14(24-20(13)23-5)6-11(3)7-15-17(16)12(4)19(22)26-15/h7-8,14-17,20H,1,4,6,9H2,2-3,5H3/b11-7+/t14-,15-,16+,17+,20+/m1/s1 360.16 BXGC0030513 n.a C47H74O18 LEMZAMJTVJRKGV-QOYXFHDGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-35(64-39-32(54)30(52)28(50)23(19-48)60-39)33(55)34(36(65-40)37(56)57)63-38-31(53)29(51)24(20-49)61-38/h8,22-36,38-40,48-55H,9-2 926.49 BXGC0030514 n.a C21H26O8 FVQGWCSFUSNRTN-YEKVIWIJSA-N CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@@H]([C@](C[C@@H]2OC(=O)C(=C)C)(C)O)O3)/OC1=O InChI=1S/C21H26O8/c1-11(2)18(23)27-15-9-21(5,25)16-6-7-20(4,29-16)8-14-17(15)13(19(24)28-14)10-26-12(3)22/h8,15-16,25H,1,6-7,9-10H2,2-5H3/b14-8+/t15-,16-,20+,21+/m0/s1 406.16 BXGC0030515 n.a C29H34O17 KLRXONYCJFOSBN-OUBZPLHOSA-N OCC(=O)[C@H]([C@@H]([C@@H](CO/C=C(/[C@H]([C@@H]([C@@H](COc1cc(O)c2c(c1)oc(cc2=O)c1cc(OC)c(c(c1)OC)O)O)O)O)\O)O)O)O InChI=1S/C29H34O17/c1-42-22-3-12(4-23(43-2)29(22)41)20-7-15(32)24-14(31)5-13(6-21(24)46-20)45-11-19(36)28(40)27(39)18(35)10-44-9-17(34)26(38)25(37)16(33)8-30/h3-7,10,17,19,25-28,30-31,34-41H,8-9,11H2,1-2H3/b18-10-/t17-,19-,25-,26-,27-,28-/m1/s1 654.18 BXGC0030516 (3R)-3,6,8-Trihydroxy-7-chlorotetralin-1-one C10H9ClO4 KJOZIJYDPJBYLK-RXMQYKEDSA-N O[C@H]1CC(=O)c2c(C1)cc(c(c2O)Cl)O InChI=1S/C10H9ClO4/c11-9-7(14)2-4-1-5(12)3-6(13)8(4)10(9)15/h2,5,12,14-15H,1,3H2/t5-/m1/s1 (3R)-7-chloro-3,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one 228.02 102258990 BXGC0030517 Meliatoosenin M C34H46O9 XCDNZCAJSVCMDQ-ZNNDDTJDSA-N CO[C@@H]1O[C@H]2C[C@H](C(=C2[C@]2([C@H](C1)[C@@]1(C)[C@@H](O)C[C@H]([C@@]3([C@@H]1[C@H]([C@H]2OC(=O)/C(=C/C)/C)OC3)C)OC(=O)C)C)C)c1ccoc1 InChI=1S/C34H46O9/c1-9-17(2)31(37)43-30-28-29-32(5,16-40-28)25(41-19(4)35)14-24(36)33(29,6)23-13-26(38-8)42-22-12-21(20-10-11-39-15-20)18(3)27(22)34(23,30)7/h9-11,15,21-26,28-30,36H,12-14,16H2,1-8H3/b17-9+/t21-,22+,23-,24+,25-,26-,28-,29+,30-,32-,33+,34-/ 598.31 56950631 BXGC0030518 n.a C33H40O15 COHHGQPQHHUMDG-QAJALCMSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-24(39)30(28(46-29(17)21)15-6-8-16(43-4)9-7-15)47-33-31(26(41)22(37)14(3)44-33)48-32-27(42)25(40)23(38)20(12-34)45-32/h5-9,11,14,20,22-23,25-27,31-38,40-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,31+ 676.24 BXGC0030519 Kaempferol 3-sophorotrioside C33H40O21 MGAFCXOXRHSKIA-MEBVLIOMSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/t15-,16-,17-,19-,20-,2 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 772.21 5282156 BXGC0030520 25-Anhydroalisol A C30H48O4 WLNDANGOFVYODW-XCXJHVMUSA-N CC(=C)[C@@H]([C@H](C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)O)O InChI=1S/C30H48O4/c1-17(2)25(34)21(31)15-18(3)19-9-13-29(7)20(19)16-22(32)26-28(6)12-11-24(33)27(4,5)23(28)10-14-30(26,29)8/h18,21-23,25-26,31-32,34H,1,9-16H2,2-8H3/t18-,21+,22+,23+,25+,26+,28+,29+,30+/m1/s1 (5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one 472.36 76314443 CHEMBL3121588 BXGC0030521 Ingol C20H30O6 MXSMLDVUIRKKID-NZODWMOFSA-N O[C@@H]1/C(=C/[C@]23O[C@@]3(C[C@@H]([C@@H]2O)C)C(=O)[C@@H]([C@@H](C2C([C@@H]1O)C2(C)C)O)C)/C InChI=1S/C20H30O6/c1-8-6-19-16(24)9(2)7-20(19,26-19)17(25)10(3)14(22)11-12(18(11,4)5)15(23)13(8)21/h6,9-16,21-24H,7H2,1-5H3/b8-6+/t9-,10+,11?,12?,13+,14-,15-,16-,19-,20-/m0/s1 366.2 42608245 BXGC0030522 annoglabayin C38H62 MBCJFPLQIQHPRM-XQEMYRGFSA-N CC1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@@H](C3)[C@@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C)C InChI=1S/C38H62/c1-33(2)15-7-17-35(5)29(33)13-19-37-21-25(9-11-31(35)37)27(23-37)28-24-38-20-14-30-34(3,4)16-8-18-36(30,6)32(38)12-10-26(28)22-38/h25-32H,7-24H2,1-6H3/t25-,26-,27-,28-,29-,30-,31+,32+,35-,36-,37+,38+/m1/s1 518.49 101366195 BXGC0030523 Taccalonolide H C36H44O14 QREUCQIXJGQKSM-UHFFFAOYSA-N CC(=O)OC1C2C(=C(O)C(=O)C3C2(C)C(OC(=O)C)C2OC2C3)C2C(C1OC(=O)C)(C)C1C(C)C=C3C(C1C2OC(=O)C)(C)C(C)(O)C(=O)O3 InChI=1S/C36H44O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,21-24,27-31,42,44H,11H2,1-9H3 700.27 5321586 BXGC0030524 1-(1H-Indole-3-Carbonyl)-9H-Pyrido[3,4-B]Indole-3-Carboxylic Acid C21H13N3O3 XAJFCGSSMHQTIO-UHFFFAOYSA-N OC(=O)c1nc(C(=O)c2c[nH]c3c2cccc3)c2c(c1)c1ccccc1[nH]2 InChI=1S/C21H13N3O3/c25-20(14-10-22-15-7-3-1-6-12(14)15)19-18-13(9-17(24-19)21(26)27)11-5-2-4-8-16(11)23-18/h1-10,22-23H,(H,26,27) 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid 355.1 56649543 CHEMBL1910719 BXGC0030525 6'-O-acetylgeniposide C19H26O11 RANJFIZSJJZWRL-BZDYRZRUSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O11/c1-8(21)27-7-12-14(22)15(23)16(24)19(29-12)30-18-13-9(5-20)3-4-10(13)11(6-28-18)17(25)26-2/h3,6,10,12-16,18-20,22-24H,4-5,7H2,1-2H3/t10-,12-,13-,14-,15+,16-,18+,19+/m1/s1 methyl (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 430.15 44253991 CHEMBL1079151 BXGC0030526 Pseudojervine C33H49NO8 HYDDDNUKNMMWBD-VPLHBGEQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C(=O)C3=C(C)[C@]5(CC[C@@H]43)O[C@H]3[C@H]([C@H]5C)NC[C@H](C3)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29- (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one 587.35 16398499 CHEMBL2296489 BXGC0030527 Chammissonin diacetate C19H24O6 DEBBYPCBXVYUCZ-ZUYWJZQFSA-N CC(=O)OC1/C=C(/C)\C(C/C=C(\CC2C1C(=C)C(=O)O2)/C)OC(=O)C InChI=1S/C19H24O6/c1-10-6-7-15(23-13(4)20)11(2)9-17(24-14(5)21)18-12(3)19(22)25-16(18)8-10/h6,9,15-18H,3,7-8H2,1-2,4-5H3/b10-6-,11-9- [(5Z,9Z)-4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] acetate 348.16 6436585 BXGC0030528 Sagittine G C20H32O3 MXGSLCNVYMDELJ-MRLXWHFUSA-N C=C[C@@]1(C)CC[C@]2([C@H](C1)CC[C@@]1([C@@H]2CCC[C@]1(C)C(=O)O)O)C InChI=1S/C20H32O3/c1-5-17(2)11-12-18(3)14(13-17)8-10-20(23)15(18)7-6-9-19(20,4)16(21)22/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15+,17-,18-,19+,20-/m0/s1 (1S,4aR,4bS,7S,8aS,10aS)-7-ethenyl-10a-hydroxy-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid 320.24 11616743 CHEMBL479284 BXGC0030529 Murranganone C15H16O5 QPXQLCIYAJVXPH-UHFFFAOYSA-N COc1ccc2c(c1C(C(=O)C(C)C)O)oc(=O)cc2 InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-8,14,18H,1-3H3 8-(1-hydroxy-3-methyl-2-oxobutyl)-7-methoxychromen-2-one 276.1 5319956 CHEMBL3426684 BXGC0030530 n.a C24H34O5 PBSOJKPTQWWJJD-XECVOWJVSA-N O[C@H]1CC[C@@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21-,22+,23-,24-/m0/s1 402.24 BXGC0030531 (-)-Bontlferulate C20H26O4 PKAIECBWQZFYRP-FFNNORLSSA-N COc1cc(/C=C/C(=O)O[C@@H]2CC3C([C@@]2(C)CC3)(C)C)ccc1O InChI=1S/C20H26O4/c1-19(2)14-9-10-20(19,3)17(12-14)24-18(22)8-6-13-5-7-15(21)16(11-13)23-4/h5-8,11,14,17,21H,9-10,12H2,1-4H3/b8-6+/t14?,17-,20+/m1/s1 [(3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 330.18 11724190 BXGC0030532 (+)-Sandvicene C15H24 XFFSZJFAUMNTMB-UKRRQHHQSA-N C=C[C@@]1(C)CC[C@@H]2C(=CC1)CCC2(C)C InChI=1S/C15H24/c1-5-15(4)10-7-12-6-9-14(2,3)13(12)8-11-15/h5,7,13H,1,6,8-11H2,2-4H3/t13-,15-/m1/s1 (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene 204.19 5321095 BXGC0030533 n.a C15H24O ARZRZIVMAWEEFY-FIRSIQCYSA-N O[C@H]1C[C@H]2[C@@H]([C@]3(C1=CCC[C@@H]3C)C)C2(C)C InChI=1S/C15H24O/c1-9-6-5-7-10-12(16)8-11-13(14(11,2)3)15(9,10)4/h7,9,11-13,16H,5-6,8H2,1-4H3/t9-,11-,12-,13+,15+/m0/s1 220.18 BXGC0030534 2-Ethoxymethylknoxiavaledin C18H16O7 XTXAOKFDPSACFJ-UHFFFAOYSA-N CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)OC InChI=1S/C18H16O7/c1-3-25-7-10-11(19)6-9-14(17(10)22)15(20)8-4-5-12(24-2)18(23)13(8)16(9)21/h4-6,19,22-23H,3,7H2,1-2H3 2-(ethoxymethyl)-1,3,5-trihydroxy-6-methoxyanthracene-9,10-dione 344.09 91156689 BXGC0030535 n.a C10H14O3 XQHOYOKXFNTNQZ-RNFRBKRXSA-N C[C@@H]1C[C@H]2CCCC(=C2C(=O)O1)O InChI=1S/C10H14O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-7,11H,2-5H2,1H3/t6-,7-/m1/s1 (3R,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one 182.09 98512254 BXGC0030536 Plumbazeylanone C34H24O9 ZNOZTOWEEVMYMJ-OEKPZDJWSA-N O=C1c2cccc(c2C(=O)C2([C@H]1C[C@@]1([C@@]2(C)C(=O)c2c(C1=O)c(O)ccc2)C)C1=C(C)C(=O)c2c(C1=O)c(O)ccc2)O InChI=1S/C34H24O9/c1-14-25(28(40)22-15(26(14)38)7-4-10-19(22)35)34-18(27(39)16-8-5-11-20(36)23(16)31(34)43)13-32(2)30(42)24-17(9-6-12-21(24)37)29(41)33(32,34)3/h4-12,18,35-37H,13H2,1-3H3/t18-,32-,33+,34?/m0/s1 576.14 100947539 BXGC0030537 Hexadecadienoic acid C16H28O2 OOJGMLFHAQOYIL-SQIWNDBBSA-N CCCCCCCCCCC/C=C/C=C/C(=O)O InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h12-15H,2-11H2,1H3,(H,17,18)/b13-12+,15-14+ (2E,4E)-hexadeca-2,4-dienoic acid 252.21 5312421 BXGC0030538 Gypensapogenin A C30H42O2 PYGRZYXAMLFMOS-IBMFSSKUSA-N CC(=C1CC=C(C1=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CCC2=C1[C@H]1CC[C@H](O1)C2(C)C)C)C InChI=1S/C30H42O2/c1-17(2)18-7-8-20(27(18)31)19-13-15-29(5)21(19)9-10-23-26-22(14-16-30(23,29)6)28(3,4)25-12-11-24(26)32-25/h8,19,21,23-25H,7,9-16H2,1-6H3/t19-,21-,23-,24-,25+,29-,30-/m1/s1 434.32 57403926 50423982 CHEMBL1951707 BXGC0030539 4-[(2-O,3-O,4-O,6-O-Tetraacetyl-beta-D-glucopyranosyl)oxy]-2,6-dihydroxybenzoic acid C21H24O14 KLJIMBOVPMSFMM-PEVLUNPASA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C21H24O14/c1-8(22)30-7-15-17(31-9(2)23)18(32-10(3)24)19(33-11(4)25)21(35-15)34-12-5-13(26)16(20(28)29)14(27)6-12/h5-6,15,17-19,21,26-27H,7H2,1-4H3,(H,28,29)/t15-,17-,18+,19-,21-/m1/s1 2,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid 500.12 100998032 BXGC0030540 OXAZOL-4-AMINE C3H4N2O NXWFZLSDGBWCMN-UHFFFAOYSA-N Nc1cocn1 InChI=1S/C3H4N2O/c4-3-1-6-2-5-3/h1-2H,4H2 1,3-oxazol-4-amine 84.03 21655019 BXGC0030541 Romucosine H C21H23NO6 JWSAYTXQWHOMHU-CYBMUJFWSA-N COC(=O)N1CCc2c3[C@H]1Cc1ccc(c(c1c3c(c(c2)OC)OC)O)OC InChI=1S/C21H23NO6/c1-25-14-6-5-11-9-13-16-12(7-8-22(13)21(24)28-4)10-15(26-2)20(27-3)18(16)17(11)19(14)23/h5-6,10,13,23H,7-9H2,1-4H3/t13-/m1/s1 methyl (6aR)-11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate 385.15 5320994 BXGC0030542 Scopine C8H13NO2 FIMXSEMBHGTNKT-UPGAHCIJSA-N OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)N2C)O3 InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4?,5-,6+,7-,8+ 155.09 1274465 CHEMBL4303435 BXGC0030543 n.a C20H20O14 NKUMECHNWXWONJ-DACLVMHWSA-N O=C[C@H]([C@@H]([C@H]([C@H](COC(=O)c1cc(O)c(c(c1)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C20H20O14/c21-5-14(34-20(32)8-3-11(24)16(28)12(25)4-8)18(30)17(29)13(26)6-33-19(31)7-1-9(22)15(27)10(23)2-7/h1-5,13-14,17-18,22-30H,6H2/t13-,14+,17-,18-/m0/s1 484.09 BXGC0030544 Indole-3-Carbonitrile C9H6N2 CHIFTAQVXHNVRW-UHFFFAOYSA-N N#Cc1c[nH]c2c1cccc2 InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H 1H-indole-3-carbonitrile 142.05 230282 50127708 CHEMBL46724 BXGC0030545 2,5-dimethyl-5,6,7,8-tetrahydroquinoline C11H15N CJDDOHPPRKLEKF-MRVPVSSYSA-N Cc1ccc2c(n1)CCC[C@H]2C InChI=1S/C11H15N/c1-8-4-3-5-11-10(8)7-6-9(2)12-11/h6-8H,3-5H2,1-2H3/t8-/m1/s1 (5R)-2,5-dimethyl-5,6,7,8-tetrahydroquinoline 161.12 13308943 BXGC0030546 n.a C15H16O5 XADIBULSXQTZTI-GIEZYDSUSA-N O=C1O[C@@H]2[C@H]3[C@]1(CC[C@H]1O[C@]1(Cc1c2c(C)co1)C)O3 InChI=1S/C15H16O5/c1-7-6-17-8-5-14(2)9(19-14)3-4-15-12(20-15)11(10(7)8)18-13(15)16/h6,9,11-12H,3-5H2,1-2H3/t9-,11+,12+,14+,15+/m1/s1 276.1 BXGC0030547 2,4-Dibromo-6-(2,4,5-tribromo-6-methoxyphenoxy)phenol C13H7Br5O3 DXFJHCHPUKLLGC-UHFFFAOYSA-N COc1c(Oc2cc(Br)cc(c2O)Br)c(Br)cc(c1Br)Br InChI=1S/C13H7Br5O3/c1-20-13-10(18)6(15)4-8(17)12(13)21-9-3-5(14)2-7(16)11(9)19/h2-4,19H,1H3 2,4-dibromo-6-(3,4,6-tribromo-2-methoxyphenoxy)phenol 605.63 21637536 CHEMBL374480 BXGC0030548 Xanthone V2A C24H26O7 AKDVTCRYUOWSCO-UHFFFAOYSA-N COc1cc2c(=O)c3c(O)c(CC=C(C)C)c(c(c3oc2c(c1O)O)CC=C(C)C)O InChI=1S/C24H26O7/c1-11(2)6-8-13-18(25)14(9-7-12(3)4)23-17(19(13)26)20(27)15-10-16(30-5)21(28)22(29)24(15)31-23/h6-7,10,25-26,28-29H,8-9H2,1-5H3 1,3,5,6-tetrahydroxy-7-methoxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one 426.17 70695342 CHEMBL2087610 BXGC0030549 Loniceroside A C52H84O21 AWVAONKHWVCQKJ-PVOVGVROSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H84O21/c1-23-32(56)36(60)40(64)44(69-23)72-41-37(61)35(59)28(21-68-42-38(62)33(57)26(54)19-66-42)70-45(41)73-46(65)52-16-14-47(2,3)18-25(52)24-8-9-30-48(4)12-11-31(71-43-39(63)34(58)27(55)20-67-43)49(5,22-53)29(48)10-13-51(30,7)50(24,6)15-17-5 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5 1044.55 10102583 BXGC0030550 n.a C30H48O3 UILQHUKSFUOOLH-FKDKWGOOSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22+,24-,25+,28+,29-,30+/m0/s1 456.36 BXGC0030551 (4aalpha)-2-Hydroxy-2beta,5,5,8abeta-tetramethyldecalin-1beta-((R)-3-methylvaleric acid) C20H36O3 KHCCSRVJJDOANA-VQEGESQYSA-N OC(=O)C[C@@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H36O3/c1-14(13-17(21)22)7-8-16-19(4)11-6-10-18(2,3)15(19)9-12-20(16,5)23/h14-16,23H,6-13H2,1-5H3,(H,21,22)/t14-,15+,16-,19+,20-/m1/s1 (3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid 324.27 11868539 CHEMBL3233988 BXGC0030552 (E)-4''-Methoxyglobularinin C25H32O13 UHDGRSJULUZYEF-MJHTUCLSSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](O)(COC(=O)/C=C/c2ccc(cc2)OC)[C@H]([C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O13/c1-34-13-5-2-12(3-6-13)4-7-16(27)36-11-25(33)17-14(18(28)22(25)32)8-9-35-23(17)38-24-21(31)20(30)19(29)15(10-26)37-24/h2-9,14-15,17-24,26,28-33H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25+/m1/s1 [(1S,4aR,5S,6S,7R,7aS)-5,6,7-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate 540.18 100913912 BXGC0030553 3-(4-Tert-Butylphenyl)-2-Methylpropanal C14H20O SDQFDHOLCGWZPU-UHFFFAOYSA-N O=CC(Cc1ccc(cc1)C(C)(C)C)C InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3 3-(4-tert-butylphenyl)-2-methylpropanal 204.15 228987 CHEMBL1496715 BXGC0030554 pichtosin C12H20O2 KGEKLUUHTZCSIP-FOGDFJRCSA-N CC(=O)O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m1/s1 [(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 196.15 637531 CHEMBL3183823 BXGC0030555 Matrine C15H24N2O ZSBXGIUJOOQZMP-YOOVYSLHSA-N O=C1CCCC2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13?,15-/m0/s1 248.19 86573029 BXGC0030556 Daturametelin G-AC C41H54O14 FDCVKYZRDPKZGJ-KBJRVHNNSA-N CC(=O)O[C@H]1O[C@@H](OCC2C(=O)OC3CC2(C)OCC3C2CCC3C2(C)CCC2C3CC=C3C2(C)C(=O)C=CC3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C41H54O14/c1-20(42)50-33-34(51-21(2)43)37(55-38(53-23(4)45)35(33)52-22(3)44)48-19-30-36(47)54-31-17-40(30,6)49-18-26(31)28-14-13-27-25-12-11-24-9-8-10-32(46)41(24,7)29(25)15-16-39(27,28)5/h8,10-11,25-31,33-35,37-38H,9,12-19H2,1-7H3/t25?,26?,27?,2 [(2R,3S,4R,5R,6R)-2,3,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-4-yl] acetate 770.35 11968399 BXGC0030557 2,4-diaminopyrimidine C4H6N4 YAAWASYJIRZXSZ-UHFFFAOYSA-N N=c1cc[nH]c(=N)[nH]1 InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8) pyrimidine-2,4-diamine 110.06 67431 LG3 CHEMBL1233987 BXGC0030558 Isoepitaondiol diacetate C31H44O5 GSOQDUALHDCWOK-SCILHZHBSA-N CC(=O)Oc1cc2C[C@@H]3[C@@](Oc2c(c1)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C InChI=1S/C31H44O5/c1-18-15-22(34-19(2)32)16-21-17-25-30(7)12-9-23-28(4,5)26(35-20(3)33)11-13-29(23,6)24(30)10-14-31(25,8)36-27(18)21/h15-16,23-26H,9-14,17H2,1-8H3/t23-,24+,25-,26-,29-,30+,31+/m0/s1 496.32 101501885 BXGC0030559 5,8-Dimethoxycoumarin C11H10O4 YITSCFOPPAUZLM-UHFFFAOYSA-N COc1ccc(c2c1ccc(=O)o2)OC InChI=1S/C11H10O4/c1-13-8-4-5-9(14-2)11-7(8)3-6-10(12)15-11/h3-6H,1-2H3 5,8-dimethoxychromen-2-one 206.06 609839 BXGC0030560 n.a C20H32O4 NZMHIKFTAXRIDL-IHCSERIDSA-N OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C[C@@H]([C@]2(O)CCc1cocc1)C)C InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16+,17-,18+,19-,20+/m0/s1 336.23 BXGC0030561 n.a C32H47NO5 ISEQNYHFMBKSNB-HOXVFRLBSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 InChI=1S/C32H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(35)38-32-26(34)18-23-16-17-33-21-24-19-27-28(37-22-36-27)20-25(24)30(32)31(23)33/h18-20,26,30-32,34H,2-17,21-22H2,1H3/t26-,30-,31+,32+/m0/s1 525.35 54764247 CHEMBL1922157 BXGC0030562 3-Cyclopentene-1-acetaldehyde C7H10O KMTDBJYJLPMQIB-UHFFFAOYSA-N O=CCC1CC=CC1 InChI=1S/C7H10O/c8-6-5-7-3-1-2-4-7/h1-2,6-7H,3-5H2 2-cyclopent-3-en-1-ylacetaldehyde 110.07 11804701 BXGC0030563 (+)-Dioxosarcoguaiacol C15H22O3 WXNXTCLYINNSQL-FCHSOHFDSA-N C[C@@H]1C[C@]2(O)OOC(C2=CC2=C1CC[C@H]2C)(C)C InChI=1S/C15H22O3/c1-9-5-6-11-10(2)8-15(16)13(7-12(9)11)14(3,4)17-18-15/h7,9-10,16H,5-6,8H2,1-4H3/t9-,10-,15+/m1/s1 (3aS,5R,8R)-1,1,5,8-tetramethyl-5,6,7,8-tetrahydro-4H-azuleno[6,5-c]dioxol-3a-ol 250.16 53344582 CHEMBL1814551 BXGC0030564 (+)-Lyoniresinol C22H28O8 ZDVZKBOFCHOPLM-SUNYJGFJSA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1 (6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol 420.18 11711453 50242208 CHEMBL455365 BXGC0030565 n.a C43H72N2O31 OSKXBONZAJPQOS-ZZBZBTPLSA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H]([C@H]([C@@H]2O[C@H]2OC[C@@H]([C@H](C2)O)N([C@@H](C(=O)C)CO)C(=O)C)O)O[C@H]2[C@H](CO)O[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C43H72N2O31/c1-12(52)15(5-46)45(14(3)54)16-11-66-23(4-17(16)55)72-37-33(64)42(73-34-21(9-50)67-39(65)31(62)30(34)61)71-22(10-51)35(37)74-40-24(44-13(2)53)36(27(58)20(8-49)68-40)75-43-38(29(60)26(57)19(7-48)70-43)76-41-32(63)28(59)25(56)18(6-47)69 1112.41 BXGC0030566 n.a C25H36O5 AVOJMEPPTDIWFH-AVRWGWEMSA-N CC(=CCC1=C2O[C@@H](C[C@@]2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C(O)(C)C)C InChI=1S/C25H36O5/c1-14(2)9-10-17-21(27)19(20(26)16(5)6)22(28)25(12-11-15(3)4)13-18(24(7,8)29)30-23(17)25/h9,11,16,18,27,29H,10,12-13H2,1-8H3/t18-,25+/m0/s1 416.26 BXGC0030567 Gypentonoside A C54H88O21 IJWRDCGWZHZENT-PXMMARCWSA-N CC(=CC(=O)CC(C1CCC2(C1C(=O)CC1C2(C)CCC2C1(C)CCC(C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)C)(O)C)C InChI=1S/C54H88O21/c1-22(2)18-26(55)20-54(11,67)27-12-16-53(10)33(27)28(56)19-31-51(8)15-14-32(50(6,7)30(51)13-17-52(31,53)9)73-49-45(75-48-43(66)40(63)36(59)25(5)71-48)44(74-47-42(65)39(62)35(58)24(4)70-47)37(60)29(72-49)21-68-46-41(64)38(61)34(57)23(3)6 3-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-bis[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-17-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,3,5,6,7 1072.58 6325321 BXGC0030568 3-Beta-Acetoxy-2-Alpha-Hydroxyurs-12-En-28-Oic Acid C32H50O5 PCEBPJUHBOJBAJ-FXZBVTQXSA-N CC(=O)O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C32H50O5/c1-18-11-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)9-10-24-29(6)17-22(34)26(37-20(3)33)28(4,5)23(29)12-13-31(24,30)8/h9,18-19,22-26,34H,10-17H2,1-8H3,(H,35,36)/t18-,19+,22-,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-acetyloxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 514.37 21578960 50242129 CHEMBL518143 BXGC0030569 n.a C13H18N2O8S2 HZYSJDYRQDXUAB-IONOHQLYSA-L C[C@@H]([C@@H]1C(=O)N2[C@@H]1CC(=C2C(=O)[O-])SCCN=C(C)[O-])OS(=O)(=O)O InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-2/t6-,8+,10-/m0/s1 (5R,6R)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-sulfonatooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 392.03 21772250 BXGC0030570 Annosquamosin E C22H34O5 CGCFVZINVXIAQC-FSCQIMEVSA-N O=CO[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(O)COC(=O)C)C InChI=1S/C22H34O5/c1-15(24)26-13-22(25)12-21-10-7-17-19(2,18(21)6-5-16(22)11-21)8-4-9-20(17,3)27-14-23/h14,16-18,25H,4-13H2,1-3H3/t16-,17+,18+,19-,20-,21+,22-/m1/s1 378.24 10981748 BXGC0030571 n.a C69H105N23O19 JPQHVZBQABOBNX-VXWBOCOASA-N NCCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=NCC(=N[C@H](C(=N)O)Cc1ccccc1)O)O)Cc1[nH]cnc1)O)C)O)[C@H](CC)C)O)CCCNC(=N)N)O)CC(=N)O)O)CO)O)C(C)C)O)CC(=N)O)O)CC(=O)O)O)N=C([C@H](Cc1ccccc1)N=C(CN)O)O InChI=1S/C69H105N23O19/c1-6-36(4)56(68(111)81-37(5)58(101)86-45(26-40-31-77-34-80-40)59(102)79-32-53(97)82-43(57(74)100)24-38-16-9-7-10-17-38)92-61(104)42(21-15-23-78-69(75)76)85-63(106)46(27-50(72)94)88-66(109)49(33-93)90-67(110)55(35(2)3)91-65(108)47(28 1559.8 BXGC0030572 Tuberostemonine N C22H33NO4 GYOGHROCTSEKDY-ISVJHBHWSA-N CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H]([C@@H]2[C@H]1OC(=O)[C@@H]2C)C[C@H]3[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12+,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1 375.24 5461840 BXGC0030573 n.a C21H38O4 WECGLUPZRHILCT-RISUCRHXSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](CO)O InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6+,10-9+/t20-/m1/s1 [(2R)-2,3-dihydroxypropyl] (9E,12E)-octadeca-9,12-dienoate 354.28 40565473 BXGC0030574 Graveolinine C18H17NO3 JJXRDJDKEQLZBC-UHFFFAOYSA-N COC1C=C(c2ccc3c(c2)OCO3)N(c2c1cccc2)C InChI=1S/C18H17NO3/c1-19-14-6-4-3-5-13(14)17(20-2)10-15(19)12-7-8-16-18(9-12)22-11-21-16/h3-10,17H,11H2,1-2H3 2-(1,3-benzodioxol-5-yl)-4-methoxy-1-methyl-4H-quinoline 295.12 5317841 BXGC0030575 Gleditsioside C C84H134O42 AFLKYKNVPJFJBF-CYNZVBCFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)COC(=O)/C(=C/CC[C@@](C=C)(O)C)/CO)OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C InChI=1S/C84H134O42/c1-11-80(7,109)18-12-13-34(25-85)68(107)110-31-42-53(97)56(100)66(125-75-67(124-73-60(104)54(98)51(95)41(26-86)117-73)61(105)63(33(2)116-75)121-71-62(106)64(40(90)30-113-71)122-69-57(101)48(92)37(87)27-111-69)76(119-42)126-77(108)84-22 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)- 1814.83 21604045 CHEMBL3357150 BXGC0030576 Cyrtophylin C24H26O12 UOMGQSMGUAHMST-LSVBLFBYSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2oc3ccc(c(c3c(=O)c2OC)O)OC)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C24H26O12/c1-31-13-7-6-12-16(17(13)26)19(28)23(33-3)22(34-12)10-4-5-11(14(8-10)32-2)35-24-21(30)20(29)18(27)15(9-25)36-24/h4-8,15,18,20-21,24-27,29-30H,9H2,1-3H3/t15-,18+,20+,21-,24-/m1/s1 5-hydroxy-3,6-dimethoxy-2-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 506.14 5316287 BXGC0030577 c-.beta.-Elemenone C15H22O ABLPGPHZENVRRH-ZFWWWQNUSA-N C=C[C@@]1(C)CC(=O)C(=C(C)C)C[C@H]1C(=C)C InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15-/m0/s1 (4S,5R)-5-ethenyl-5-methyl-2-propan-2-ylidene-4-prop-1-en-2-ylcyclohexan-1-one 218.17 12314814 BXGC0030578 n.a C22H36O4 JSICEBOYDITIFX-KJHRULRCSA-N COC([C@@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C)OC InChI=1S/C22H36O4/c1-20-9-5-10-21(2,19(23)24)16(20)8-11-22-12-14(6-7-17(20)22)15(13-22)18(25-3)26-4/h14-18H,5-13H2,1-4H3,(H,23,24)/t14-,15-,16+,17+,20-,21-,22+/m1/s1 364.26 46210308 BXGC0030579 n-hexanoyl C6H10O LTMHFFNOXFSDQV-UHFFFAOYSA-N [CH2-]CCCCC#[O+] InChI=1S/C6H10O/c1-2-3-4-5-6-7/h1-5H2 hexylidyneoxidanium 98.07 53628050 BXGC0030580 Protoveratrines C41H63NO14 HYTGGNIMZXFORS-GBTQECRCSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H](C3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@@]4(O)[C@H](CC5)OC(=O)C(CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24?, 793.42 6419990 BXGC0030581 n.a C28H46O OILXMJHPFNGGTO-VFZJMRPLSA-N O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23?,24?,25?,26?,27-,28+/m0/s1 (3S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 398.35 BXGC0030582 kushecarpin A C17H18O6 JZXNRGRYFYPZDM-VVLHAWIVSA-N CO[C@H]1OC2=CC(=O)CC[C@@]2([C@H]2[C@@H]1c1ccc(cc1O2)OC)O InChI=1S/C17H18O6/c1-20-10-3-4-11-12(8-10)22-15-14(11)16(21-2)23-13-7-9(18)5-6-17(13,15)19/h3-4,7-8,14-16,19H,5-6H2,1-2H3/t14-,15+,16-,17+/m0/s1 (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one 318.11 10495761 BXGC0030583 Michellamine E C47H50N2O8 BWDHNUUYBZPQFQ-ZFFYZDHPSA-N COc1cc(C)cc2c1c(O)c(cc2c1c(O)cc(c2c1C[C@H](C)N([C@@H]2C)C)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C InChI=1S/C47H50N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-36(42)52)16-30(46(54)44(26)38(12-20)56-8)31-17-29(27-11-21(2)13-39(57-9)45(27)47(31)55)43-33-15-23(4)49(7)25(6)41(33)35(51)19-37(43)53/h10-13,16-19,22-25,48,50-55H,14-15H2,1-9H3/t22-, (1R,3S)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol 770.36 10350236 CHEMBL454272 BXGC0030584 7-hydroxy-3,5-dimethoxyflavone C17H14O5 BUNIGAWIPPRWMH-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(OC)cc(c2)O)c1ccccc1 InChI=1S/C17H14O5/c1-20-12-8-11(18)9-13-14(12)15(19)17(21-2)16(22-13)10-6-4-3-5-7-10/h3-9,18H,1-2H3 7-hydroxy-3,5-dimethoxy-2-phenylchromen-4-one 298.08 44392177 CHEMBL183723 BXGC0030585 soyasapogenol B C30H50O3 YOQAQNKGFOLRGT-JJPHUMPJSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21?,22?,23-,24+,26+,27-,28+,29+,30+/m0/s1 (3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 458.38 44246636 CHEMBL153969 BXGC0030586 n.a C12H20N2O VJPWOMXGGORUOZ-QMMMGPOBSA-N CC1=C2NC(C[C@@H]2NC(C1=O)(C)C)(C)C InChI=1S/C12H20N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h8,13-14H,6H2,1-5H3/t8-/m0/s1 208.16 BXGC0030587 n.a C15H24 VPDZRSSKICPUEY-MEWZDJOHSA-N CC1=CCC/C(=C/[C@@H]2[C@@H](CC1)C2(C)C)/C InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6?,12-10+/t13-,14-/m1/s1 204.19 BXGC0030588 humantenirine C21H26N2O4 ZORKKCARNQAZRJ-WQMYVFALSA-N CON1c2cc(OC)ccc2[C@@]2(C1=O)C[C@@H]1NC/C(=C\C)/[C@@H]3C[C@H]2OC[C@H]13 InChI=1S/C21H26N2O4/c1-4-12-10-22-17-9-21(19-8-14(12)15(17)11-27-19)16-6-5-13(25-2)7-18(16)23(26-3)20(21)24/h4-7,14-15,17,19,22H,8-11H2,1-3H3/b12-4+/t14-,15-,17-,19+,21-/m0/s1 370.19 11132403 CHEMBL3597665 BXGC0030589 chantriolide A C38H52O16 USPJZXFXCUYTIH-OILQBTDASA-N OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2C(=O)C[C@@H]3[C@]2(C)[C@@H](OC(=O)C)C[C@H]2[C@H]3[C@@H]3O[C@@H]3[C@@]3([C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H52O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-19,21-33,35,39,43-45,47H,7-12H2,1-6H3/t14-,18+,19+, 764.33 11061677 BXGC0030590 Robustaflavone-7''-methyl ether C31H20O10 JOXJXCNVYDRXDT-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)O InChI=1S/C31H20O10/c1-39-17-9-20(34)29-22(36)11-25(41-26(29)10-17)15-4-7-19(33)18(8-15)28-21(35)13-27-30(31(28)38)23(37)12-24(40-27)14-2-5-16(32)6-3-14/h2-13,32-35,38H,1H3 5,7-dihydroxy-6-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one 552.11 5320989 BXGC0030591 6-Isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydro-naphthalen-2-ol C15H24O NFZWWJWNBXICBW-UHFFFAOYSA-N OC1CC(=C2C(C1)(C)CCC(C2)C(=C)C)C InChI=1S/C15H24O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h12-13,16H,1,5-9H2,2-4H3 4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-ol 220.18 594234 BXGC0030592 Kanshone B C15H22O4 QLASPINFLLNESN-UVBAXCRRSA-N O[C@@H]1C[C@@H](C)[C@]2(C(=C1)C(=O)C[C@@H]1[C@H]2C(C)(C)OO1)C InChI=1S/C15H22O4/c1-8-5-9(16)6-10-11(17)7-12-13(15(8,10)4)14(2,3)19-18-12/h6,8-9,12-13,16H,5,7H2,1-4H3/t8-,9-,12-,13+,15+/m1/s1 (3aR,7R,9R,9aR,9bS)-7-hydroxy-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one 266.15 14021478 CHEMBL1933704 BXGC0030593 1,3,5-Tributyl-1,3,5-triazinane C15H33N3 OIQDTXAPPNRLAS-UHFFFAOYSA-N CCCCN1CN(CCCC)CN(C1)CCCC InChI=1S/C15H33N3/c1-4-7-10-16-13-17(11-8-5-2)15-18(14-16)12-9-6-3/h4-15H2,1-3H3 1,3,5-tributyl-1,3,5-triazinane 255.27 83069 BXGC0030594 Hederasaponin C C59H105O26 IFJAJFCNDQNDIM-UHFFFAOYSA-N OCC1(C)C(OCC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(CC(CC(CC(O)C)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)[O-])O)O)CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C59H105O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32 1-[[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-henicosahydroxynonacosan-5-olate 1229.69 3037108 BXGC0030595 SAGITTINE E C29H44O7 OCJCDEIWDLGIQG-PIKHAZSCSA-N C=C[C@@]1(C)CC[C@]2([C@H](C1)CC=C1[C@@H]2CCC[C@]1(C)CO[C@@H]1O[C@H]([C@@H]([C@H]1OC(=O)C)O)COC(=O)C)C InChI=1S/C29H44O7/c1-7-27(4)13-14-29(6)20(15-27)10-11-21-22(29)9-8-12-28(21,5)17-34-26-25(35-19(3)31)24(32)23(36-26)16-33-18(2)30/h7,11,20,22-26,32H,1,8-10,12-17H2,2-6H3/t20-,22-,23-,24-,25+,26+,27-,28+,29-/m0/s1 [(2S,3S,4R,5R)-5-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-4-acetyloxy-3-hydroxyoxolan-2-yl]methyl acetate 504.31 11598594 CHEMBL520577 BXGC0030596 4-decenoic acid C10H18O2 XKZKQTCECFWKBN-VOTSOKGWSA-N CCCCC/C=C/CCC(=O)O InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6+ (E)-dec-4-enoic acid 170.13 5282726 BXGC0030597 Phloroglucinaldehyde C7H6O4 BTQAJGSMXCDDAJ-UHFFFAOYSA-N O=Cc1c(O)cc(cc1O)O InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H 2,4,6-trihydroxybenzaldehyde 154.03 68099 CHEMBL2403487 BXGC0030598 n.a C34H40N2O6 HPGNAHGDMRDODT-YTDIYFJVSA-N O=C([C@H]1[C@H](CCc2ccc3c(c2)OCO3)[C@H]([C@@H]1c1ccc2c(c1)OCO2)/C=C\C(=O)N1CCCCC1)N1CCCCC1 InChI=1S/C34H40N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h8-9,11-14,19-20,25-26,32-33H,1-7,10,15-18,21-22H2/b14-11-/t25-,26-,32+,33+/m1/s1 572.29 BXGC0030599 DECENTAPICRIN A C23H26O11 JHCLMPIGKNWZOZ-WFFJNAPESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cccc(c1)O)O InChI=1S/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)10-31-22(13)34-23-18(27)19(17(26)16(9-24)32-23)33-20(28)11-4-3-5-12(25)8-11/h2-5,8,10,13-14,16-19,22-27H,1,6-7,9H2/t13-,14+,16-,17-,18-,19+,22+,23+/m1/s1 [(2S,3R,4S,5R,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate 478.15 157079 BXGC0030600 Triptocalline A C28H42O4 UUGCGHAFZPEHIC-OIOGIDCRSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CCC1=C(C(=O)[C@H](C[C@@H]21)O)C)C)C InChI=1S/C28H42O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h15,18-21,24,29,32H,7-14H2,1-6H3/t15-,18-,19+,20+,21-,24-,25+,26-,27-,28+/m1/s1 (2R,4S,4aR,6aS,6aR,6bS,11S,12aS,14aS,14bS)-4,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione 442.31 44559634 CHEMBL452498 BXGC0030601 Dihydromethysticin C15H16O5 RSIWXFIBHXYNFM-LLVKDONJSA-N COC1=CC(=O)O[C@@H](C1)CCc1ccc2c(c1)OCO2 InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m1/s1 (2R)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one 276.1 10107480 BXGC0030602 n.a C22H32O7 XNEVKRBXUHLYDL-UHFFFAOYSA-N CC(=O)OC1CC(O)C2(C(C1(C)C)CC(C13C2CC(=O)C(C1O)C(=C)C3O)O)C InChI=1S/C22H32O7/c1-9-17-11(24)6-13-21(5)12(7-15(26)22(13,18(9)27)19(17)28)20(3,4)16(8-14(21)25)29-10(2)23/h12-19,25-28H,1,6-8H2,2-5H3 408.21 BXGC0030603 Pyrene-d10 C16H10 BBEAQIROQSPTKN-LHNTUAQVSA-N c1([2H])c2c([2H])c([2H])c(c3c2c2c(c1[2H])c([2H])c(c(c2c(c3[2H])[2H])[2H])[2H])[2H] InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene 202.08 6912026 BXGC0030604 Mucronatone C15H26O2 VQLQYAMTNKORFK-UHFFFAOYSA-N C=CC(CCCC(CC(=O)C=C(C)C)C)(O)C InChI=1S/C15H26O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,10,13,17H,1,7-9,11H2,2-5H3 10-hydroxy-2,6,10-trimethyldodeca-2,11-dien-4-one 238.19 11368417 BXGC0030605 Damascenone C13H18O POIARNZEYGURDG-UHFFFAOYSA-N CC=CC(=O)C1=C(C)C=CCC1(C)C InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one 190.14 62775 BXGC0030606 pendulone C17H16O6 SHZOHJDZQPQBSW-UHFFFAOYSA-N COC1=C(OC)C(=O)C=C(C1=O)C1COc2c(C1)ccc(c2)O InChI=1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3 5-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione 316.09 5320464 BXGC0030607 Ethyl malonate C5H8O4 HGINADPHJQTSKN-UHFFFAOYSA-M [O-]C(=O)CC(=O)OCC InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/p-1 3-ethoxy-3-oxopropanoate 131.03 3595298 BXGC0030608 VERNOLIDE C19H22O7 ZGXVZQZFVYSUDU-PUIMILAUSA-N CC(=C)C(=O)O[C@H]1C[C@]23O[C@@H]3CC/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO[C@@H]2O InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6+/t12-,13+,14-,15+,18+,19-/m1/s1 362.14 23305151 BXGC0030609 n.a C24H34O6 VSTVRLSZDFNMTF-NAXWKDLMSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@](C)(CCC[C@@]2([C@@H]2[C@@H]1[C@@H](C)c1ccoc1C2)C)COC(=O)C InChI=1S/C24H34O6/c1-14-17-7-10-28-19(17)11-18-21(14)20(30-16(3)26)12-24(27)22(4,13-29-15(2)25)8-6-9-23(18,24)5/h7,10,14,18,20-21,27H,6,8-9,11-13H2,1-5H3/t14-,18-,20-,21-,22+,23+,24+/m0/s1 [(4R,4aS,6S,6aS,7R,11aS,11bR)-6-acetyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl acetate 418.24 10788169 BXGC0030610 n.a C32H52O5 IMIFPTNQMZAQRL-BJWNLROQSA-N CCO[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@H](C(O)(C)C)O InChI=1S/C32H52O5/c1-9-36-27-19(18-23(37-27)26(34)29(4,5)35)20-12-16-32(8)22-10-11-24-28(2,3)25(33)14-15-30(24,6)21(22)13-17-31(20,32)7/h10,19-21,23-24,26-27,34-35H,9,11-18H2,1-8H3/t19-,20-,21-,23+,24+,26+,27+,30+,31-,32+/m0/s1 516.38 BXGC0030611 4-Hydroxy-4-methyl-2-pentenoic acid C6H10O3 PDFAAQLHHBQRPO-ONEGZZNKSA-N OC(=O)/C=C/C(O)(C)C InChI=1S/C6H10O3/c1-6(2,9)4-3-5(7)8/h3-4,9H,1-2H3,(H,7,8)/b4-3+ (E)-4-hydroxy-4-methylpent-2-enoic acid 130.06 12734618 BXGC0030612 tetraethylene glycol C8H18O5 UWHCKJMYHZGTIT-UHFFFAOYSA-N OCCOCCOCCOCCO InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol 194.12 8200 PG4 CHEMBL1235254 BXGC0030613 Germacranolide C17H22O4 ORJVLIMAQARNOU-VTTRTIMMSA-N CC(=O)OC1/C=C(\C)/CC/C=C(/CC2C1C(=C)C(=O)O2)\C InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+ [(5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate 290.15 5383546 BXGC0030614 USTUSOLATE D C23H32O7 IHLICQZFMFYTOA-ODJYOQRJSA-N COC(/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O)OC InChI=1S/C23H32O7/c1-21(2)11-8-12-22(3)19(21)16(13-15-14-29-20(25)23(15,22)26)30-17(24)9-6-7-10-18(27-4)28-5/h6-7,9-10,13,16,18-19,26H,8,11-12,14H2,1-5H3/b9-6+,10-7+/t16-,19+,22+,23+/m1/s1 [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,6-dimethoxyhexa-2,4-dienoate 420.21 44557643 CHEMBL1080953 BXGC0030615 n.a C30H46O4 YVFUWFRLVWFNLF-APCIVXMWSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1C1=CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,18,20-24,31-32H,1,9-16H2,2-7H3,(H,33,34)/t18-,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 470.34 BXGC0030616 n.a C30H48O3 QGJZLNKBHJESQX-PINRCZRGSA-N CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]1CC[C@@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22-,23-,24-,27-,28+,29+,30-/m0/s1 456.36 BXGC0030617 4-heptanone C7H14O HCFAJYNVAYBARA-UHFFFAOYSA-N CCCC(=O)CCC InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3 heptan-4-one 114.1 31246 BXGC0030618 sec-butyl-ethyl-disulfane C6H14S2 SIPRKBRYMAVFTI-UHFFFAOYSA-N CCSSC(CC)C InChI=1S/C6H14S2/c1-4-6(3)8-7-5-2/h6H,4-5H2,1-3H3 2-(ethyldisulfanyl)butane 150.05 521490 BXGC0030619 vestitol C16H16O4 XRVFNNUXNVWYTI-LLVKDONJSA-N COc1ccc(c(c1)O)[C@H]1COc2c(C1)ccc(c2)O InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1 (3S)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 272.1 177149 CHEMBL252913 BXGC0030620 n.a C15H18O7 RYEFFICCPKWYML-IQXTXZJXSA-N O=C1O[C@H]2[C@H]([C@@H]1[C@]1(O)C[C@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6-,7-,8-,9+,13+,14+,15-/m0/s1 310.11 BXGC0030621 Curcumene C15H22 VMYXUZSZMNBRCN-AWEZNQCLSA-N CC(=CCC[C@@H](c1ccc(cc1)C)C)C InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m0/s1 1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene 202.17 3083834 BXGC0030622 Progenin II C39H62O12 ZUMDKMTZYHACBK-HCTICQNOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+ 722.42 44429638 CHEMBL395647 BXGC0030623 n.a C28H40O7 YXNFYOIERQXPKC-UXAIKDGVSA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@]3([C@]1(C)C(=O)C[C@@H](O2)[C@@H]3O)O)C InChI=1S/C28H40O7/c1-13-9-20(35-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(33)24(31)21(34-23)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31,33H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,21+,23-,24-,26+,27-,28-/m0/s1 488.28 11038270 CHEMBL1934586 BXGC0030624 2-(4-Hydroxyphenyl)-5-hydroxy-6-(beta-D-glucopyranosyl)-7-(3,5-dimethoxy-4-hydroxycinnamoyloxy)-4H-1-benzopyran-4-one C32H30O14 GKDNXBQBKUXXDE-PCKHUVAXSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C32H30O14/c1-42-21-9-14(10-22(43-2)27(21)37)3-8-24(36)45-20-12-19-25(17(35)11-18(44-19)15-4-6-16(34)7-5-15)29(39)26(20)32-31(41)30(40)28(38)23(13-33)46-32/h3-12,23,28,30-34,37-41H,13H2,1-2H3/b8-3+/t23-,28-,30+,31-,32+/m1/s1 [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 638.16 11239109 BXGC0030625 Calamusin F C15H22O3 JGPJOBKNJPPDNO-PUPMMZHASA-N CC([C@H]1C(=O)C[C@@H]([C@@]21CC(=O)C(=C[C@H]2O)C)C)C InChI=1S/C15H22O3/c1-8(2)14-11(16)6-10(4)15(14)7-12(17)9(3)5-13(15)18/h5,8,10,13-14,18H,6-7H2,1-4H3/t10-,13+,14-,15-/m0/s1 (1S,4R,5R,10R)-10-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene-3,7-dione 250.16 60156148 CHEMBL2063014 BXGC0030626 n.a C30H50O3 YNOXBPVGMIKVGB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(cc1)O InChI=1S/C30H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-33-30(32)26-23-28-21-24-29(31)25-22-28/h21-26,31H,2-20,27H2,1H3 458.38 BXGC0030627 longipedumin A C31H32O8 MWCNCFCBBXKOCI-CMTGZUNTSA-N COc1c2OCOc2cc2c1c1c(C[C@H]([C@H]([C@H]2OC(=O)/C=C/c2ccccc2)C)C)cc(c(c1O)OC)OC InChI=1S/C31H32O8/c1-17-13-20-14-22(34-3)29(35-4)27(33)25(20)26-21(15-23-30(31(26)36-5)38-16-37-23)28(18(17)2)39-24(32)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,28,33H,13,16H2,1-5H3/b12-11+/t17-,18-,28-/m1/s1 532.21 11635141 CHEMBL526170 BXGC0030628 Gomisin O C23H28O7 GWDFJIBHVSYXQL-SYTFOFBDSA-N COc1cc2[C@H](O)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m0/s1 416.18 5317808 CHEMBL522973 BXGC0030629 Limonene oxide C10H16O CCEFMUBVSUDRLG-AEJSXWLSSA-N CC(=C)[C@H]1CC[C@]2([C@@H](C1)O2)C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1 (1R,3S,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane 152.12 6452061 BXGC0030630 Eurycolactone E C19H26O6 PFEUJUXMHXWDQS-MHSWQEBQSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)C2)C)[C@H]3C InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-10,12-16,20,22-23H,6H2,1-4H3/t8-,9+,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1 350.17 636592 CHEMBL1079673 BXGC0030631 Neoschaftoside C26H28O14 MMDUKUSNQNWVET-CYKGWVDRSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@H]2OC[C@@H]([C@H](C2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17+,18+,21-,22?,23?,25+,26-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 564.15 44257700 BXGC0030632 macrostemonoside F C45H74O18 ROHLIYKWVMBBFX-SBLTYFQLSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2C[C@H]2[C@@H]3C(=C(O2)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1 902.49 192523 BXGC0030633 11,19-dideoxyfistularin 3 C31H30Br6N4O9 SYYVXQOWLOEXDU-WFFVHEBKSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCOc1c(Br)cc(cc1Br)CCNC(=O)C1=NO[C@]2(C1)C=C(Br)C(=C([C@H]2O)Br)OC)O InChI=1S/C31H30Br6N4O9/c1-46-24-17(34)10-30(26(42)21(24)36)12-19(40-49-30)28(44)38-5-3-7-48-23-15(32)8-14(9-16(23)33)4-6-39-29(45)20-13-31(50-41-20)11-18(35)25(47-2)22(37)27(31)43/h8-11,26-27,42-43H,3-7,12-13H2,1-2H3,(H,38,44)(H,39,45)/t26-,27+,30+,31-/m0 (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide 1075.71 11506296 CHEMBL459735 BXGC0030634 Phlorin C12H16O8 WXTPOHDTGNYFSB-RMPHRYRLSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1 (2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 288.08 476785 BXGC0030635 Neocycasin F C20H36N2O17 PDMCNAGYGAZPFO-IHXIIAGUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCN=N(=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C20H36N2O17/c1-22(33)21-5-35-18-14(30)13(29)10(26)8(38-18)4-34-19-16(32)17(11(27)7(3-24)36-19)39-20-15(31)12(28)9(25)6(2-23)37-20/h6-20,23-32H,2-5H2,1H3/t6-,7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethylimino-methyl-oxidoazanium 576.2 5320073 BXGC0030636 n.a C17H28O3 HQYCGRFKNPIXFB-BIVLZKPYSA-N CC(=O)O[C@H]1[C@@H](CC[C@@]2([C@@H]1C(=C)CC[C@H]2O)C)C(C)C InChI=1S/C17H28O3/c1-10(2)13-8-9-17(5)14(19)7-6-11(3)15(17)16(13)20-12(4)18/h10,13-16,19H,3,6-9H2,1-2,4-5H3/t13-,14+,15+,16-,17-/m0/s1 280.2 BXGC0030637 2-t-Butyl-5-methyl-[1,3]dioxolane-4-carboxylic acid C9H16O4 RHLFXMKUIJIHOY-UHFFFAOYSA-N OC(=O)C1OC(OC1C)C(C)(C)C InChI=1S/C9H16O4/c1-5-6(7(10)11)13-8(12-5)9(2,3)4/h5-6,8H,1-4H3,(H,10,11) 2-tert-butyl-5-methyl-1,3-dioxolane-4-carboxylic acid 188.1 582907 BXGC0030638 n.a C15H24O4 IYJNAERMIXQHEJ-NJGDNLJASA-N CC(=C[C@H]1C(=O)[C@@H](C)C[C@H]([C@@H]2[C@@]1(C)C[C@@H](O2)O)O)C InChI=1S/C15H24O4/c1-8(2)5-10-13(18)9(3)6-11(16)14-15(10,4)7-12(17)19-14/h5,9-12,14,16-17H,6-7H2,1-4H3/t9-,10-,11+,12+,14+,15-/m0/s1 268.17 BXGC0030639 [(5R,8R,9S,10R,13S)-13-Hydroxycleroda-3,14-diene-6alpha-yl]4-O-(beta-D-glucopyranosyl)-alpha-L-rhamnopyranoside C32H54O11 ATKULCOXZIMOHG-JDQLJWBPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2C[C@@H](C)[C@]([C@@H]3[C@]2(C)C(=CCC3)C)(C)CC[C@@](C=C)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H54O11/c1-8-30(5,39)12-13-31(6)17(3)14-21(32(7)16(2)10-9-11-20(31)32)42-28-26(38)24(36)27(18(4)40-28)43-29-25(37)23(35)22(34)19(15-33)41-29/h8,10,17-29,33-39H,1,9,11-15H2,2-7H3/t17-,18+,19-,20-,21+,22-,23+,24+,25-,26-,27+,28+,29+,30-,31+,32+/m (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 614.37 24882166 BXGC0030640 n.a C21H26O7 ZPRAJLPWRSLALC-LBTNJELSSA-N OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)OC)O InChI=1S/C21H26O7/c1-26-16-7-11(4-5-15(16)24)18-14(10-23)13(9-22)6-12-8-17(27-2)20(25)21(28-3)19(12)18/h4-5,7-8,13-14,18,22-25H,6,9-10H2,1-3H3/t13-,14-,18+/m1/s1 390.17 BXGC0030641 Antiquorin C20H28O3 UQKJSKXVMBIKGF-PMULERQXSA-N C=C1C[C@@]23CCC4[C@](C3C[C@@H]1C(C2=O)O)(C)CCC(=O)C4(C)C InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13?,14?,16?,19-,20+/m0/s1 316.2 21239466 BXGC0030642 Cadina-1,4-dien-3-ol C15H24O PDDMWQFBZZFOQR-UHFFFAOYSA-N CC(C1CCC(C2=CC(C(=CC12)C)O)C)C InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,14-16H,5-6H2,1-4H3 3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydronaphthalen-2-ol 220.18 6431196 BXGC0030643 drummondol C13H20O4 KENVUEOHDFOVNA-HQZIRTJDSA-N CC(/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)CC(=O)C2)O InChI=1S/C13H20O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9,14,16H,6-8H2,1-3H3/b5-4+/t9?,11-,12-,13-/m0/s1 (1S,5S,8S)-8-hydroxy-8-[(E)-3-hydroxybut-1-enyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-3-one 240.14 44559359 CHEMBL454176 BXGC0030644 astragaloside III C41H68O14 FVFSMBDVZVUETN-PTCJJXKDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25- 784.46 71306916 BXGC0030645 7-Hydroxydihydromatatabiether C10H18O2 FGKHFTMVWRRKQK-UHFFFAOYSA-N OCC1C2CCC1(C)OCC2C InChI=1S/C10H18O2/c1-7-6-12-10(2)4-3-8(7)9(10)5-11/h7-9,11H,3-6H2,1-2H3 (2,5-dimethyl-4-oxabicyclo[3.2.1]octan-8-yl)methanol 170.13 5318195 BXGC0030646 Isosetoclavine C16H18N2O BGVUWLLRNRBDAY-GDBMZVCRSA-N CN1C[C@](C)(O)C=C2[C@H]1Cc1c[nH]c3c1c2ccc3 InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16-/m1/s1 (6aR,9R)-7,9-dimethyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline-9-ol 254.14 11644551 BXGC0030647 Epipachysamine-E-5-En-4-One C27H42N2O2 CLUQFEVBBPGSGA-FXLGMTMQSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2=O)N=C(C=C(C)C)O)C InChI=1S/C27H42N2O2/c1-16(2)15-24(30)29-23-12-14-27(5)21-11-13-26(4)19(17(3)28-6)9-10-20(26)18(21)7-8-22(27)25(23)31/h8,15,17-21,23,28H,7,9-14H2,1-6H3,(H,29,30)/t17-,18-,19+,20-,21-,23-,26+,27+/m0/s1 N-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide 426.32 44587247 50272519 CHEMBL496259 BXGC0030648 Salvianen C21H21NO2 RJEFBXFKZLHMNG-UHFFFAOYSA-N Cc1oc2c(n1)c1c(c3c2c(C)co3)ccc2c1CCCC2(C)C InChI=1S/C21H21NO2/c1-11-10-23-19-14-7-8-15-13(6-5-9-21(15,3)4)17(14)18-20(16(11)19)24-12(2)22-18/h7-8,10H,5-6,9H2,1-4H3 319.16 11186248 CHEMBL450365 BXGC0030649 n.a C20H26O6 WDPAWIPMFRGQCE-NQYLQCIDSA-N O=C1[C@@H](O)c2cc(C(C)C)c(c(c2[C@@]2([C@H]1C(C)(C)CCC2)C(=O)O)O)O InChI=1S/C20H26O6/c1-9(2)10-8-11-12(15(23)13(10)21)20(18(25)26)7-5-6-19(3,4)17(20)16(24)14(11)22/h8-9,14,17,21-23H,5-7H2,1-4H3,(H,25,26)/t14-,17+,20-/m0/s1 362.17 BXGC0030650 N-Methyl tyramine-O-alpha-L-rhamnopyranoside C15H23NO5 GSFPZJQNMMHOQO-BGJHODNPSA-N CNCCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C15H23NO5/c1-9-12(17)13(18)14(19)15(20-9)21-11-5-3-10(4-6-11)7-8-16-2/h3-6,9,12-19H,7-8H2,1-2H3/t9-,12+,13+,14+,15-/m0/s1 (2S,3S,4R,5R,6S)-2-methyl-6-[4-[2-(methylamino)ethyl]phenoxy]oxane-3,4,5-triol 297.16 11972414 BXGC0030651 n.a C10H14O4 SJSGYYGIRSKXTM-BZNPZCIMSA-N C[C@H]([C@H]1O[C@H](C=C1)[C@H]1CCC(=O)O1)O InChI=1S/C10H14O4/c1-6(11)7-2-3-8(13-7)9-4-5-10(12)14-9/h2-3,6-9,11H,4-5H2,1H3/t6-,7+,8-,9-/m1/s1 198.09 BXGC0030652 alpha-eleostearate C18H30O2 CUXYLFPMQMFGPL-WPOADVJFSA-M CCCC/C=C/C=C/C=C\CCCCCCCC(=O)[O-] InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5+,8-7+,10-9- (9Z,11E,13E)-octadeca-9,11,13-trienoate 277.22 25244346 BXGC0030653 Perviridisinol C C30H50O2 UIAGZIIGWMBFBA-RODLHURISA-N OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)CCC(=C)C(C)C InChI=1S/C30H50O2/c1-19(2)20(3)7-8-22(17-31)24-11-13-28(6)26-10-9-23-21(4)25(32)12-14-29(23)18-30(26,29)16-15-27(24,28)5/h19,21-26,31-32H,3,7-18H2,1-2,4-6H3/t21-,22-,23-,24+,25-,26-,27+,28-,29+,30-/m0/s1 442.38 71658236 CHEMBL2331817 BXGC0030654 alpha-Eleostearic acid C18H30O2 CUXYLFPMQMFGPL-WPOADVJFSA-N CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9- (9Z,11E,13E)-octadeca-9,11,13-trienoic acid 278.22 5281115 BXGC0030655 3-(Gamma,Gamma-Dimethylpropenyl)Moracinm C19H18O4 PMSZSXKBGUQXFG-UHFFFAOYSA-N CC(=CCc1c(O)ccc2c1oc(c2)c1cc(O)cc(c1)O)C InChI=1S/C19H18O4/c1-11(2)3-5-16-17(22)6-4-12-9-18(23-19(12)16)13-7-14(20)10-15(21)8-13/h3-4,6-10,20-22H,5H2,1-2H3 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol 310.12 42605184 50269598 CHEMBL463125 BXGC0030656 n.a C11H16O3 UIFXVMBLXKQBOK-LLVKDONJSA-N CO[C@@](c1ccc(cc1O)C)(CO)C InChI=1S/C11H16O3/c1-8-4-5-9(10(13)6-8)11(2,7-12)14-3/h4-6,12-13H,7H2,1-3H3/t11-/m1/s1 196.11 BXGC0030657 n.a C15H24 MXDMETWAEGIFOE-LSDHHAIUSA-N C=C[C@]1(C)CCC(=C[C@H]1C(=C)C)C(C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m0/s1 204.19 BXGC0030658 (3R,4S)-3,7-dihydroxy-3-(3'-methoxy-4'-hydroxyphenyl)-4-methoxychroman C18H20O6 YKESZSLDFNFOLO-ZWKOTPCHSA-N CO[C@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(c(c1)OC)O)O InChI=1S/C18H20O6/c1-22-16-7-11(3-6-14(16)20)9-18(21)10-24-15-8-12(19)4-5-13(15)17(18)23-2/h3-8,17,19-21H,9-10H2,1-2H3/t17-,18+/m0/s1 (3R,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol 332.13 14522836 CHEMBL2207720 BXGC0030659 n.a C15H20Br2O2 ZFUYDSOHVJVQNB-SJRAYNLZSA-N CC[C@@H]([C@H]1CC=CC[C@@H]2[C@@H](O1)C[C@H](O2)C=C=CBr)Br InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5-,11-,12+,13-,14-,15+/m1/s1 389.98 BXGC0030660 n.a C30H46O5 PUONAUMPSYDKKY-WJNNBKDVSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@@H]1CC[C@@]1([C@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@@H](CC1)C)C(=O)O2)C)C InChI=1S/C30H46O5/c1-17-7-11-29-14-13-28(6)27(5)10-8-20-25(3,15-19(32)23(33)26(20,4)16-31)21(27)9-12-30(28,35-24(29)34)22(29)18(17)2/h9,12,17-23,31-33H,7-8,10-11,13-16H2,1-6H3/t17-,18+,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+/m1/s1 486.33 BXGC0030661 Dracunculifoside D C26H30O11 OKLGSQGMEBBJAW-VSAAJHCVSA-N COC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H30O11/c1-33-11-3-4-15-6-9-19(20(13-15)34-2)36-26-25(32)24(31)23(30)21(37-26)14-35-22(29)10-7-16-5-8-17(27)18(28)12-16/h3-10,12-13,21,23-28,30-32H,11,14H2,1-2H3/b4-3+,10-7+/t21-,23-,24+,25-,26-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 518.18 10896592 BXGC0030662 (24z)-stigmasta-5,24(28)-diene-3beta,7alpha-diol C29H48O2 PCCQJCRNEPTFRN-VUOJHTHYSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h7,17-19,22-27,30-31H,8-16H2,1-6H3/b20-7-/t19-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1 (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 428.37 23659790 BXGC0030663 Metformin C4H11N5 XZWYZXLIPXDOLR-UHFFFAOYSA-N CN(C(=N)NC(=N)N)C InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) 3-(diaminomethylidene)-1,1-dimethylguanidine 129.1 4091 DB00331 MF8 57047 CHEMBL1431 BXGC0030664 n.a C27H32O7 BEAROWPOUPFNRD-HEZIXOHUSA-N O=C1OC[C@]23[C@@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)C[C@H]2c1ccco1)C)C)(C)C InChI=1S/C27H32O7/c1-23(2)18-11-19(29)25(4)17(26(18)13-32-21(30)12-20(26)33-23)7-8-24(3)14(16-6-5-9-31-16)10-15(28)22-27(24,25)34-22/h5-6,9,14,17-18,20,22H,7-8,10-13H2,1-4H3/t14-,17-,18-,20+,22+,24-,25-,26+,27+/m0/s1 468.21 50418089 BXGC0030665 eriodictyol 7-glucuronide C21H20O12 YSORAXGDTRAEMV-ZJIWIORTSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3O[C@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16+,17+,18-,19+,21-/m1/s1 (2S,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 464.1 124258 BXGC0030666 methylfructoside C7H14O6 JPHVNZOOBXUCDJ-MVIOUDGNSA-N OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC)CO InChI=1S/C7H14O6/c1-12-7(3-9)6(11)5(10)4(2-8)13-7/h4-6,8-11H,2-3H2,1H3/t4-,5-,6+,7-/m1/s1 (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diol 194.08 128889 CHEMBL500884 BXGC0030667 6-acetonyldihydrochelerythrine C24H23NO5 VGTQLFWIJIABSU-UHFFFAOYSA-N COc1c(OC)ccc2c1C(CC(=O)C)N(C)c1c2ccc2c1cc1OCOc1c2 InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3 1-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one 405.16 443700 CHEMBL3810342 BXGC0030668 n.a C18H14O8 RCEVHSPPJOUMKY-UHFFFAOYSA-N COc1c(O)c(O)ccc1c1coc2c(c1=O)c(OC)c1c(c2)OCO1 InChI=1S/C18H14O8/c1-22-16-8(3-4-10(19)15(16)21)9-6-24-11-5-12-17(26-7-25-12)18(23-2)13(11)14(9)20/h3-6,19,21H,7H2,1-2H3 7-(3,4-dihydroxy-2-methoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one 358.07 91421826 BXGC0030669 14-Deoxycoleon U C20H26O4 QDFALZMZLBCVCD-HXUWFJFHSA-N OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(C(C)C)c(c2O)O)C InChI=1S/C20H26O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,21,23-24H,6-8H2,1-5H3/t20-/m1/s1 (4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one 330.18 10735190 CHEMBL488040 BXGC0030670 2,6-dihydroxy-3-methyl-4-methoxyacetophenone C10H12O4 LWIPTFGZKUVFKC-UHFFFAOYSA-N COc1cc(O)c(c(c1C)O)C(=O)C InChI=1S/C10H12O4/c1-5-8(14-3)4-7(12)9(6(2)11)10(5)13/h4,12-13H,1-3H3 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)ethanone 196.07 14602300 50294529 CHEMBL505640 BXGC0030671 Helicianeoide B C32H38O20 GBLIGVGNDPHVIN-LOPYEWRSSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C32H38O20/c1-9-19(38)24(43)29(52-31-26(45)23(42)21(40)17(50-31)8-47-30-25(44)20(39)15(37)7-46-30)32(48-9)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+ 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 742.2 91758417 BXGC0030672 Laudanidine C20H25NO4 MPYHGNAJOKCMAQ-MRXNPFEDSA-N COc1ccc(cc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m1/s1 5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenol 343.18 442304 BXGC0030673 4-O-beta-D-Glucopyranosyl-2-O-methylphloroacetophenone C15H20O9 DNMNFEFVHVMPES-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)OC)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O9/c1-6(17)11-8(18)3-7(4-9(11)22-2)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1 1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 344.11 15929152 CHEMBL3402766 BXGC0030674 n.a C10H14O JNULPQQVLJEQMV-VIFPVBQESA-N CC#CC[C@H]1CCCCC1=O InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h9H,4-8H2,1H3/t9-/m0/s1 150.1 BXGC0030675 n.a C22H31NO5 QAAYWVNRGVTWRB-PMVIMNEFSA-N C[C@H]1[C@H]2[C@H](O[C@@H]1[C@H]1C=C(C(=O)O1)C)CCCN1[C@H]2CC[C@H]1[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H31NO5/c1-11-9-17(27-21(11)24)14-6-7-15-19-13(3)20(18-10-12(2)22(25)28-18)26-16(19)5-4-8-23(14)15/h10-11,13-20H,4-9H2,1-3H3/t11-,13-,14-,15-,16+,17-,18+,19+,20-/m0/s1 389.22 24769901 CHEMBL256145 BXGC0030676 Nicotiflorin C27H30O15 RTATXGUCZHCSNG-SRZXWKELSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20-,21?,22?,23?,26+,27-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 44258806 BXGC0030677 Ethyl 3-hydroxy-3-methylbutanoate C7H14O3 HKEDUIGHSRRIKD-UHFFFAOYSA-N CCOC(=O)CC(O)(C)C InChI=1S/C7H14O3/c1-4-10-6(8)5-7(2,3)9/h9H,4-5H2,1-3H3 ethyl 3-hydroxy-3-methylbutanoate 146.09 87537 BXGC0030678 ginsenoside C-Y C41H70O12 YNBYFOIDLBTOMW-QHNUHGIDSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,3 (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymet 754.49 21672570 BXGC0030679 Ravidin B C20H24O5 UFHYOYGCHODDKI-RFDBMKLPSA-N C[C@H]1CC(=O)[C@@]2([C@H]([C@@]31C[C@@H](OC3=O)c1cocc1)CC[C@H]1[C@]2(C)O1)C InChI=1S/C20H24O5/c1-11-8-15(21)18(2)14(4-5-16-19(18,3)25-16)20(11)9-13(24-17(20)22)12-6-7-23-10-12/h6-7,10-11,13-14,16H,4-5,8-9H2,1-3H3/t11-,13+,14+,16-,18-,19-,20-/m0/s1 (1aS,3aR,4S,5S,5'R,7aR,7bR)-5'-(furan-3-yl)-5,7a,7b-trimethylspiro[1a,2,3,3a,5,6-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-2',7-dione 344.16 101356864 BXGC0030680 nudol C16H14O4 JZIYNZGPIKGKQC-UHFFFAOYSA-N COc1c(O)cc2c(c1OC)c1ccc(cc1cc2)O InChI=1S/C16H14O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h3-8,17-18H,1-2H3 3,4-dimethoxyphenanthrene-2,7-diol 270.09 158975 CHEMBL253983 BXGC0030681 n.a C41H26O26 UDYKDZHZAKSYCO-WETOHNLWSA-N O=C1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]2[C@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 934.07 BXGC0030682 n.a C31H37NO7 GGEGLRHQJXGBSH-SHXLBUERSA-N CC[C@@H]1CCC(=O)/C=C/2\Oc3c(C=C2C)cc(cc3N=C(C/C=C(/C(=O)O[C@H]([C@H](/C=C/1)O)C=C(C)C)\C)O)O InChI=1S/C31H37NO7/c1-6-21-8-10-23(33)17-27-20(5)14-22-15-24(34)16-25(30(22)38-27)32-29(36)12-7-19(4)31(37)39-28(13-18(2)3)26(35)11-9-21/h7,9,11,13-17,21,26,28,34-35H,6,8,10,12H2,1-5H3,(H,32,36)/b11-9+,19-7+,27-17-/t21-,26+,28+/m1/s1 535.26 53235716 BXGC0030683 16beta-Hydroxybetulinic acid C30H48O4 INZNDYMBKAHLKV-SWRHGBPDSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17(2)18-10-15-30(25(33)34)23(32)16-29(7)19(24(18)30)8-9-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20-,21+,22-,23-,24+,27-,28+,29+,30-/m0/s1 (1R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-4,9-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 472.36 21604188 BXGC0030684 cis-3-hexene-2,5-diol C6H12O2 AQSWYJHDAKIVIM-ARJAWSKDSA-N CC(/C=C\C(O)C)O InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h3-8H,1-2H3/b4-3- (Z)-hex-3-ene-2,5-diol 116.08 5356549 BXGC0030685 Physostigmine C15H21N3O2 PIJVFDBKTWXHHD-HIFRSBDPSA-N CN=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C)O InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate 275.16 5983 DB00981 11023 CHEMBL94 BXGC0030686 Mimengoside F C47H76O17 JIHQJAJJWXKVPN-BBTOJCRJSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3=CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C47H76O17/c1-22-31(53)38(64-40-35(57)33(55)37(26(18-48)61-40)63-39-34(56)32(54)25(51)19-59-39)36(58)41(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,24-27,29-41,48-58H,1 (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-d 912.51 21602032 CHEMBL499514 BXGC0030687 Methyl 2-Acetyloxybenzoate C10H10O4 ONWPLBKWMAUFGZ-UHFFFAOYSA-N COC(=O)c1ccccc1OC(=O)C InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3 methyl 2-acetyloxybenzoate 194.06 68484 CHEMBL163148 BXGC0030688 5-hydroxyisophthalic acid C8H6O5 QNVNLUSHGRBCLO-UHFFFAOYSA-N Oc1cc(cc(c1)C(=O)O)C(=O)O InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13) 5-hydroxybenzene-1,3-dicarboxylic acid 182.02 69257 BXGC0030689 (25R)-3beta-[[4-O-[2-O,3-O-Bis(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyl]oxy]-5alpha-spirostan-2alpha-ol C51H84O24 OJXYLGQQFXELNY-BBRNPSSPSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(1 1080.54 101932450 BXGC0030690 Savinin C20H16O6 CMJGAYUQSLJSCR-ULIPXBITSA-N O=C1OC[C@@H](/C/1=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1 (3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one 352.09 5281867 CHEMBL395263 BXGC0030691 yuehchukene C26H26N2 CZJCZWZKBWLSQX-GLYQVZKVSA-N CC1=C[C@H]2c3c4ccccc4[nH]c3[C@@H]([C@H]2C(C1)(C)C)c1c[nH]c2c1cccc2 InChI=1S/C26H26N2/c1-15-12-18-22-17-9-5-7-11-21(17)28-25(22)23(24(18)26(2,3)13-15)19-14-27-20-10-6-4-8-16(19)20/h4-12,14,18,23-24,27-28H,13H2,1-3H3/t18-,23+,24-/m0/s1 (6S,6aS,10aR)-6-(1H-indol-3-yl)-7,7,9-trimethyl-6,6a,8,10a-tetrahydro-5H-indeno[2,1-b]indole 366.21 126009 BXGC0030692 (R)-2-Hydroxybutyric acid C4H8O3 AFENDNXGAFYKQO-GSVOUGTGSA-N CC[C@H](C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 (2R)-2-hydroxybutanoic acid 104.05 449265 BXGC0030693 Gongrine C6H12N4O3 JWHFOLCKXAISQP-UHFFFAOYSA-N NC(=N)NC(=NCCCC(=O)O)O InChI=1S/C6H12N4O3/c7-5(8)10-6(13)9-3-1-2-4(11)12/h1-3H2,(H,11,12)(H5,7,8,9,10,13) 4-(diaminomethylidenecarbamoylamino)butanoic acid 188.09 12310321 BXGC0030694 6-ETHYL-2-METHYLDECANE C13H28 URCFDWVAWCRKTQ-UHFFFAOYSA-N CCCCC(CCCC(C)C)CC InChI=1S/C13H28/c1-5-7-10-13(6-2)11-8-9-12(3)4/h12-13H,5-11H2,1-4H3 6-ethyl-2-methyldecane 184.22 43923 BXGC0030695 Annonacin C35H64O7 XNODZYPOIPVPRF-YHLSWKNRSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=CC(OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27?,29-,30-,31-,32-,33-,34-/m1/s1 2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 596.47 44575507 CHEMBL476498 BXGC0030696 2,3-Dimethoxyxanthen-9-One C15H12O4 FWCWUPRCWDSQEN-UHFFFAOYSA-N COc1cc2c(cc1OC)oc1c(c2=O)cccc1 InChI=1S/C15H12O4/c1-17-13-7-10-12(8-14(13)18-2)19-11-6-4-3-5-9(11)15(10)16/h3-8H,1-2H3 2,3-dimethoxyxanthen-9-one 256.07 253955 CHEMBL1434162 BXGC0030697 Torilolone C15H24O3 ZLDODTPRRLQGHP-LGYCOIBBSA-N C[C@H]1C[C@@H](O)[C@H](CC2=C(C(=O)C[C@H]12)C)C(O)(C)C InChI=1S/C15H24O3/c1-8-5-14(17)12(15(3,4)18)6-11-9(2)13(16)7-10(8)11/h8,10,12,14,17-18H,5-7H2,1-4H3/t8-,10+,12-,14+/m0/s1 (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one 252.17 10444938 BXGC0030698 n.a C82H56O53 AAXUBHICRABASB-DGCOCCLXSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc4C(=O)OC[C@H]5O[C@@H](OC(=O)c6cc(O)c(c(c6)O)O)[C@H]6[C@H]([C@@H]5OC(=O)C5=CC(=O)C([C@]7([C@@H]5c5c(C(=O)O6)cc(c(c5O7)O)O)O)(O)O)OC(=O)c5c(c4c(c1O)O)c(O InChI=1S/C82H56O53/c83-26-1-16(2-27(84)47(26)95)69(109)127-62-38-14-122-72(112)19-7-32(89)50(98)56(104)41(19)42-20(8-33(90)51(99)57(42)105)74(114)129-65(62)68(80(125-38)134-71(111)18-5-30(87)49(97)31(88)6-18)132-78(118)25-11-35(92)53(101)60(108)61(25)124- 1888.17 BXGC0030699 Zeinoxanthin C40H56O NBZANZVJRKXVBH-SZVYCNKZSA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C)\C)/C)/C)C InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37?/m1/ (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 552.43 10311902 BXGC0030700 Sibiricose A3 C19H26O13 CDTIMEVVBBGLIF-OVUASUNJSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COC(=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O13/c20-5-10-13(24)16(27)19(7-21,31-10)32-18-15(26)14(25)12(23)11(30-18)6-29-17(28)8-1-3-9(22)4-2-8/h1-4,10-16,18,20-27H,5-7H2/t10-,11-,12-,13-,14+,15-,16+,18-,19+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate 462.14 10813903 BXGC0030701 Miroestrol C20H22O6 RJKLDOLOCIQYFS-NZSIPYHHSA-N Oc1ccc2c(c1)OC=C1[C@@H]2C(C)(C)C2[C@@H]3[C@@]1(O)C(=O)CC(C2)([C@@H]3O)O InChI=1S/C20H22O6/c1-18(2)11-6-19(24)7-14(22)20(25,16(11)17(19)23)12-8-26-13-5-9(21)3-4-10(13)15(12)18/h3-5,8,11,15-17,21,23-25H,6-7H2,1-2H3/t11?,15-,16+,17-,19?,20+/m1/s1 358.14 46173777 BXGC0030702 Ergocorninine C31H41N5O5 XVONYJCXGKLAJK-LLNLXBAJSA-N CN1C[C@H](C=C2C1CC1CNc3c1c2ccc3)C(=NC1(OC2(N(C1=O)C(C(C)C)C(=O)N1C2CCC1)O)C(C)C)O InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,16-19,23-24,26,32,40H,7,10-11,13-15H2,1-5H3,(H,33,37)/t18?,19-,23?,24?,26?,30?,31?/m0/s1 563.31 5317163 BXGC0030703 rabdokunmin D C20H30O5 UOGAFMSJRSBOIJ-YHWIGYDFSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2[C@@H](O)C[C@H]([C@H]3O)C(=C)C1=O)C InChI=1S/C20H30O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15-,17+,18+,19+,20+/m0/s1 350.21 45267139 CHEMBL562046 BXGC0030704 Arjunolic Acid C30H48O5 RWNHLTKFBKYDOJ-DDHMHSPCSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 73641 50250899 CHEMBL464466 BXGC0030705 Arteamisinine I C13H18O2 VXAMURHMZFPMIP-UHFFFAOYSA-N CC1CCC2C3C1CC=C(C3OC2=O)C InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h4,7,9-12H,3,5-6H2,1-2H3 206.13 5320312 BXGC0030706 muricin D C33H60O7 WYLPUBYVBIPLKH-SWOVDYHRSA-N CCCCCCCC(C(CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C33H60O7/c1-3-4-5-10-15-18-29(35)30(36)20-21-31(37)32-22-19-28(40-32)17-14-12-9-7-6-8-11-13-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3/t25-,27+,28+,29?,30?,31-,32-/m0/s1 (2S)-4-[(2R)-2-hydroxy-12-[(2R,5S)-5-[(1S)-1,4,5-trihydroxydodecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one 568.43 10897073 CHEMBL458590 BXGC0030707 3-Hexenyl hexanoate C12H22O2 RGACQXBDYBCJCY-FNORWQNLSA-N CCCCCC(=O)OCC/C=C/CC InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5+ [(E)-hex-3-enyl] hexanoate 198.16 5352975 BXGC0030708 (4R)-4-[(3R)-3-(6-O-Galloyl-beta-D-glucopyranosyloxy)-1-butenyl]3,5,5-trimethyl-2-cyclohexene-1-one C26H34O11 USMQLSYNCFOLAA-NYENGJLOSA-N C[C@@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/[C@H]1C(=CC(=O)CC1(C)C)C InChI=1S/C26H34O11/c1-12-7-15(27)10-26(3,4)16(12)6-5-13(2)36-25-23(33)22(32)21(31)19(37-25)11-35-24(34)14-8-17(28)20(30)18(29)9-14/h5-9,13,16,19,21-23,25,28-33H,10-11H2,1-4H3/b6-5+/t13-,16+,19-,21-,22+,23-,25-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 522.21 44184344 BXGC0030709 capparin A C12H12N2O2S2 MPOBLWXATHXOCN-GFCCVEGCSA-N CSC1=NC[C@]2(S1)C(=Nc1c2ccc(c1)OC)O InChI=1S/C12H12N2O2S2/c1-16-7-3-4-8-9(5-7)14-10(15)12(8)6-13-11(17-2)18-12/h3-5H,6H2,1-2H3,(H,14,15)/t12-/m1/s1 (3S)-6-methoxy-2'-methylsulfanylspiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one 280.03 101457836 BXGC0030710 1-Hexanol, 3-methyl- C7H16O YGZVAQICDGBHMD-ZETCQYMHSA-N CCC[C@@H](CCO)C InChI=1S/C7H16O/c1-3-4-7(2)5-6-8/h7-8H,3-6H2,1-2H3/t7-/m0/s1 (3S)-3-methylhexan-1-ol 116.12 11228780 BXGC0030711 Methoxymatteucin C18H18O6 LQXKAIKFJZYCKC-AWEZNQCLSA-N COc1ccc(c(c1)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O)O InChI=1S/C18H18O6/c1-8-16(21)9(2)18-15(17(8)22)13(20)7-14(24-18)11-6-10(23-3)4-5-12(11)19/h4-6,14,19,21-22H,7H2,1-3H3/t14-/m0/s1 (2S)-5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one 330.11 158031 CHEMBL4161011 BXGC0030712 Melibiose C12H22O11 DLRVVLDZNNYCBX-ABXHMFFYSA-N OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 (3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 342.12 440658 BXGC0030713 isosalipurposide C21H22O10 WQCWELFQKXIPCN-ZZXKWVIFSA-N OCC1OC(Oc2cc(O)cc(c2C(=O)/C=C/c2ccc(cc2)O)O)C(C(C1O)O)O InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+ (E)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 434.12 6526201 BXGC0030714 Daphnoretin C19H12O7 JRHMMVBOTXEHGJ-UHFFFAOYSA-N COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1O InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one 352.06 5281406 50241949 CHEMBL508494 BXGC0030715 n.a C22H35NO4 UIVVIYORXDFKKO-KKQBTEIRSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@@H]4C[C@H](CC1)[C@@]([C@H]2O)(O)CO)O InChI=1S/C22H35NO4/c1-3-23-10-19(2)6-5-16(25)22-14(19)9-13(17(22)23)20-7-4-12(8-15(20)22)21(27,11-24)18(20)26/h12-18,24-27H,3-11H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19-,20-,21-,22-/m0/s1 377.26 BXGC0030716 10-Hydroxytalatizamine C24H39NO6 PIXPSTFNJMJUPJ-RZPXKZDFSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@@]4(O)C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C24H39NO6/c1-5-25-11-21(12-29-2)7-6-17(31-4)24-16(21)8-14(20(24)25)22(27)10-15(30-3)13-9-23(24,28)19(22)18(13)26/h13-20,26-28H,5-12H2,1-4H3/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24+/m1/s1 437.28 101636479 BXGC0030717 alpha-isomethylionone C14H22O JRJBVWJSTHECJK-PKNBQFBNSA-N CC1=CCCC(C1/C=C(/C(=O)C)\C)(C)C InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+ (E)-3-methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one 206.17 5372174 CHEMBL3183353 BXGC0030718 n.a C17H22O4 NZQYJWRRXAUWML-XEVNVYFWSA-N C/C=C(/C(=O)Oc1cc(C)ccc1[C@@H](COC(=O)C)C)\C InChI=1S/C17H22O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9,13H,10H2,1-5H3/b12-6+/t13-/m1/s1 290.15 BXGC0030719 3'-Methoxy-4'-hydroxy-7-(6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy)isoflavone C27H30O14 FSVSZUSRBSSHLQ-FGXGINFVSA-N COc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O14/c1-36-18-6-11(2-5-15(18)28)14-8-37-17-7-12(3-4-13(17)20(14)30)40-27-25(35)23(33)22(32)19(41-27)10-39-26-24(34)21(31)16(29)9-38-26/h2-8,16,19,21-29,31-35H,9-10H2,1H3/t16-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 3-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 578.16 73603979 CHEMBL3092853 BXGC0030720 n.a C21H30O9 TZXUUTQEICXCOH-GZKCVXLASA-N OC[C@H]1O[C@@H](O[C@@H]2C/C=C(/C=O)\CC[C@@H]3[C@@H](/C=C/2\C)OC(=O)[C@H]3C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7-8,11,13-19,21,23-26H,3,5-6,9H2,1-2H3/b10-7+,12-4+/t11-,13-,14+,15+,16+,17+,18-,19+,21+/m0/s1 426.19 BXGC0030721 n.a C15H26O MNNFKQAYXGEKFA-JQPXUNLUSA-N O[C@H]1[C@@H]2[C@H]3[C@@]([C@]1(C)CC3)(C)CCCC2(C)C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-6-9-15(14,4)12(16)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m0/s1 222.2 BXGC0030722 Sitoindoside Ix C34H48O11 WKCJIGSUKSPCKI-WNXUODGFSA-N OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H]3[C@]4([C@]2(C)C(=O)C=C[C@@H]4O)O3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26 632.32 189586 CHEMBL1934467 BXGC0030723 3-Epi-Betulin C30H50O2 FVWJYYTZTCVBKE-PGROKZIJSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 442.38 473112 CHEMBL140040 BXGC0030724 n.a C28H37NO12 QMUJECLRVRSIQX-HHAOCRBPSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1c(O)c(cc2)OC)C(=O)C)C(=O)OC)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H37NO12/c1-5-15-16(10-18-21-14(8-9-29(18)13(2)31)6-7-19(37-3)22(21)32)17(26(36)38-4)12-39-27(15)41-28-25(35)24(34)23(33)20(11-30)40-28/h5-7,12,15-16,18,20,23-25,27-28,30,32-35H,1,8-11H2,2-4H3/t15-,16+,18-,20+,23-,24-,25+,27+,28+/m1/s1 579.23 BXGC0030725 Paramorphine C19H21NO3 FQXXSQDCDRQNQE-UHFFFAOYSA-N COC1=CC=C2C34C1Oc1c4c(CC2N(CC3)C)ccc1OC InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3 7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 311.15 408120 86803 BXGC0030726 n.a C9H14OS3 IXELFRRANAOWSF-VUDGCMKMSA-N C=CCSS/C=C/C[S@](=O)CC=C InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+/t13-/m1/s1 (E)-1-(prop-2-enyldisulfanyl)-3-[(R)-prop-2-enylsulfinyl]prop-1-ene 234.02 76962524 BXGC0030727 Rabdokunmin A C22H32O6 LRAPSEMSDUSGKJ-ZNOXZNBMSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](O)[C@@H]([C@@H]3[C@]1([C@H](O)C[C@H]1[C@@]3(C)CCCC1(C)C)C(=O)C2=C)O InChI=1S/C22H32O6/c1-10-14-15(25)16(26)17-21(5)8-6-7-20(3,4)12(21)9-13(24)22(17,18(10)27)19(14)28-11(2)23/h12-17,19,24-26H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,17+,19-,21-,22-/m1/s1 392.22 14563758 CHEMBL564723 BXGC0030728 11-Hydroxy-14,15alpha-epoxytabersonine C21H24N2O4 HILHZMSRHLWRBI-IRNNGHPXSA-N COC(=O)C1=C2Nc3c([C@@]42C2C(C1)(CC)C1OC1CN2CC4)ccc(c3)O InChI=1S/C21H24N2O4/c1-3-20-9-12(18(25)26-2)16-21(13-5-4-11(24)8-14(13)22-16)6-7-23(19(20)21)10-15-17(20)27-15/h4-5,8,15,17,19,22,24H,3,6-7,9-10H2,1-2H3/t15?,17?,19?,20?,21-/m0/s1 368.17 5318208 BXGC0030729 13-O-Deacetyltaxumairol Z C31H40O12 IZPGQOGNFFVNFT-LPRGFTSCSA-N CC(=O)OC[C@]12[C@@H](O)C[C@@H]3[C@]([C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(C(=C(C)[C@H](C2)O)[C@H]([C@@H]1O)O)C(O)(C)C)(CO3)OC(=O)C InChI=1S/C31H40O12/c1-15-19(34)12-30(28(4,5)39)22(15)23(36)25(37)29(13-40-16(2)32)20(35)11-21-31(14-41-21,43-17(3)33)24(29)26(30)42-27(38)18-9-7-6-8-10-18/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31-/m0/s1 604.25 10864961 BXGC0030730 Rubinaphthin B C22H28O12 JZCXWLYHHFCGQT-OALZDZJCSA-N OC[C@H]1O[C@@H](Oc2ccc(c3c2cccc3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O12/c23-7-13-15(25)17(27)19(29)21(33-13)31-11-5-6-12(10-4-2-1-3-9(10)11)32-22-20(30)18(28)16(26)14(8-24)34-22/h1-6,13-30H,7-8H2/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol 484.16 11134650 BXGC0030731 pegamine C11H12N2O2 PVVTWNMXEHROIA-UHFFFAOYSA-N OCCCc1nc(O)c2c(n1)cccc2 InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15) 2-(3-hydroxypropyl)-1H-quinazolin-4-one 204.09 135438111 CHEMBL4210192 BXGC0030732 Nomate PBW C18H32O2 BXJHOKLLMOYSRQ-JFEAUALZSA-N CCCC/C=C\CC/C=C/CCCCCCOC(=O)C InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3/b7-6-,11-10+ [(7E,11Z)-hexadeca-7,11-dienyl] acetate 280.24 5363282 BXGC0030733 Homodolichosterone C29H48O5 DXUFRIYNOOTWEO-HPPPSGJZSA-N C/C=C(/[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)\C(C)C InChI=1S/C29H48O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-22,24-27,31-34H,8-14H2,1-6H3/b17-7+/t16-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1 (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(E,2S,3R,4R)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 476.35 14607933 BXGC0030734 glucoraphenin C12H21NO10S3 ZFLXCZJBYSPSKU-MUXZQFKVSA-N OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/CC/C=C/S(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8-/t7-,9-,10+,11-,12+,25?/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1Z)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate 435.03 20843335 BXGC0030735 Chinensin C21H16O6 PJLRAQVYTOCNHT-UHFFFAOYSA-N COc1cc(ccc1OC)c1c2C(=O)OCc2cc2c1cc1OCOc1c2 InChI=1S/C21H16O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-8H,9-10H2,1-2H3 5-(3,4-dimethoxyphenyl)-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 364.09 5315827 BXGC0030736 galanal A C20H30O3 UDKRLAJJSYRYRU-VYMYIBDJSA-N O=CC1=CC[C@H]2[C@@]([C@H](C1)O)(C=O)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17-,19-,20-/m0/s1 (4aS,6aS,7S,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde 318.22 3050416 BXGC0030737 n.a C20H26O6 WKMBTXJFBQEZHO-PTCPTGMSSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@H]2[C@@]1(C)[C@@H](C)C(=O)CC2)/C InChI=1S/C20H26O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-13,16,24H,7-9H2,1-5H3/b10-6-/t12-,13+,16+,19+,20-/m0/s1 [(4S,4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2,6-dioxo-4,5,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 362.17 10428722 BXGC0030738 Helminthosporin C15H10O5 YOOXNSPYGCZLAX-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1O InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3 1,5,8-trihydroxy-3-methylanthracene-9,10-dione 270.05 97560 BXGC0030739 ISOPROPYL BETA-D-GLUCOPYRANOSIDE C9H18O6 UOEFDXYUEPHESS-SYHAXYEDSA-N OC[C@H]1O[C@@H](OC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5-,6-,7+,8-,9-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol 222.11 21572943 CHEMBL3326714 BXGC0030740 panajaponol C42H72O15 AWKIKXPYYLORMJ-LFBJWFFQSA-N OC/C(=C\CC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)(O)C)/C InChI=1S/C42H72O15/c1-20(17-43)9-8-12-42(7,53)21-10-14-40(5)28(21)22(46)15-26-39(4)13-11-27(47)38(2,3)35(39)23(16-41(26,40)6)54-37-34(32(51)30(49)25(19-45)56-37)57-36-33(52)31(50)29(48)24(18-44)55-36/h9,21-37,43-53H,8,10-19H2,1-7H3/b20-9-/t21-,22+,23-,24+ (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(Z,2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihyd 816.49 52951889 CHEMBL1773979 BXGC0030741 2-(2-methylpropyl)-5-phenyl-1H-imidazole C13H16N2 DWQGVMAZXFPKFB-UHFFFAOYSA-N CC(Cc1ncc([nH]1)c1ccccc1)C InChI=1S/C13H16N2/c1-10(2)8-13-14-9-12(15-13)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,14,15) 2-(2-methylpropyl)-5-phenyl-1H-imidazole 200.13 9920666 BXGC0030742 undulatine C18H21NO5 XHXKHSUJQVCHTA-NWVCDLTISA-N CO[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c(C3)c(OC)c2c(c1)OCO2 InChI=1S/C18H21NO5/c1-20-11-6-13-18(17-16(11)24-17)3-4-19(13)7-9-10(18)5-12-15(14(9)21-2)23-8-22-12/h5,11,13,16-17H,3-4,6-8H2,1-2H3/t11-,13-,16+,17+,18+/m1/s1 331.14 3083985 BXGC0030743 pueraria glycoside C21H20O10 GARZMRVWLORUSR-VPRICQMDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(c(c1)O)O InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1 3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 432.11 5748205 BXGC0030744 6-O-Cumaroylaucubin C24H28O11 BOFGOTTWYNJAAC-WXUDOLSOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3OC(=O)/C=C/c2ccc(cc2)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O11/c25-10-13-9-16(33-18(28)6-3-12-1-4-14(27)5-2-12)15-7-8-32-23(19(13)15)35-24-22(31)21(30)20(29)17(11-26)34-24/h1-9,15-17,19-27,29-31H,10-11H2/b6-3+/t15-,16+,17+,19+,20+,21-,22+,23-,24-/m0/s1 [(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 492.16 101667549 BXGC0030745 n.a C48H82O18 RLDVZILFNVRJTL-DSOGRZNASA-N OC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H 946.55 BXGC0030746 N-Methylflindersine C15H15NO2 RJZFGBNKPOVCHQ-UHFFFAOYSA-N Cn1c(=O)c2C=CC(Oc2c2c1cccc2)(C)C InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3 2,2,6-trimethylpyrano[3,2-c]quinolin-5-one 241.11 72819 CHEMBL400130 BXGC0030747 24-hydroxyecdysone C27H44O7 ITNNTRGXSFEUIE-AQWZIJQYSA-N O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)C[C@@H](C(O)(C)C)O InChI=1S/C27H44O7/c1-14(19(28)12-23(32)24(2,3)33)15-7-9-27(34)17-10-20(29)18-11-21(30)22(31)13-25(18,4)16(17)6-8-26(15,27)5/h10,14-16,18-19,21-23,28,30-34H,6-9,11-13H2,1-5H3/t14-,15+,16-,18-,19+,21+,22-,23-,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 102004056 BXGC0030748 ophiocarpine C20H21NO5 FLSSXYPKPLFNLK-RTBURBONSA-N COc1c(OC)ccc2c1CN1CCc3c([C@@H]1[C@@H]2O)cc1c(c3)OCO1 InChI=1S/C20H21NO5/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3/t18-,19-/m1/s1 355.14 12313750 94121 CHEMBL1556795 BXGC0030749 Nor-orixine C16H19NO6 FDPMWTPQUHILQG-UHFFFAOYSA-N COc1c(CC(C(O)(C)C)O)c(O)nc2c1ccc1c2OCO1 InChI=1S/C16H19NO6/c1-16(2,20)11(18)6-9-13(21-3)8-4-5-10-14(23-7-22-10)12(8)17-15(9)19/h4-5,11,18,20H,6-7H2,1-3H3,(H,17,19) 7-(2,3-dihydroxy-3-methylbutyl)-6-methoxy-9H-[1,3]dioxolo[4,5-h]quinolin-8-one 321.12 6325747 BXGC0030750 5,7-Dimethoxyflavonone C17H16O4 IAFBOKYTDSDNHV-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)OC)c1ccccc1 InChI=1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3/t14-/m0/s1 (2S)-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one 284.1 689011 CHEMBL1253912 BXGC0030751 n.a C10H14O ZMGHTPVRMQMFQG-UHFFFAOYSA-N O=CC1=C(C)CCC1C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,9H,1,4-5H2,2-3H3 2-methyl-5-prop-1-en-2-ylcyclopentene-1-carbaldehyde 150.1 572089 BXGC0030752 sulfocostunolide A C15H20O5S IDSMFDGIKYVJPL-PEDHHIEDSA-N O=C1O[C@H]2[C@H]([C@@H]1CS(=O)(=O)O)CCC(=C)[C@H]1[C@@H]2C(=C)CC1 InChI=1S/C15H20O5S/c1-8-3-6-11-12(7-21(17,18)19)15(16)20-14(11)13-9(2)4-5-10(8)13/h10-14H,1-7H2,(H,17,18,19)/t10-,11-,12-,13-,14-/m0/s1 [(3S,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methanesulfonic acid 312.1 71355856 BXGC0030753 aromadendrene C15H24 ITYNGVSTWVVPIC-XVIXHAIJSA-N C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1 (1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 11095734 CHEMBL2269083 BXGC0030754 Cussosaponin C C59H96O25 RLVCFPDMEANTCJ-BGVVGBMBSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H](C5(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C InChI=1S/C59H96O25/c1-23(2)26-12-17-59(54(74)84-52-45(72)41(68)38(65)30(80-52)22-76-49-46(73)42(69)47(29(20-60)79-49)82-50-43(70)39(66)35(62)24(3)77-50)19-18-57(8)27(34(26)59)10-11-32-56(7)15-14-33(55(5,6)31(56)13-16-58(32,57)9)81-53-48(37(64)28(61)21-75- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[ 1204.62 10975293 CHEMBL446867 BXGC0030755 Chamaemeloside C27H28O14 WWGLAVUKYJELNJ-KJTOLNCNSA-N OC(=O)CC(CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)(O)C InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)/t19-,23-,24+,25-,26-,27?/m1/s1 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid 576.15 101688668 BXGC0030756 Desmodilactone C8H13NO3 ZPMSJPDTFABBSV-UHFFFAOYSA-N O=C1OC(C(C1N=C(O)C)C)C InChI=1S/C8H13NO3/c1-4-5(2)12-8(11)7(4)9-6(3)10/h4-5,7H,1-3H3,(H,9,10) N-(4,5-dimethyl-2-oxooxolan-3-yl)acetamide 171.09 5316598 BXGC0030757 Mussaendoside R C42H68O14 COHPLOFYJSBXAX-IZXWATGGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@](C)(O)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O14/c1-20-10-15-42(36(51)56-35-32(50)30(48)28(46)23(19-44)54-35)17-16-39(5)21(33(42)41(20,7)52)8-9-25-38(4)13-12-26(37(2,3)24(38)11-14-40(25,39)6)55-34-31(49)29(47)27(45)22(18-43)53-34/h8,20,22-35,43-50,52H,9-19H2,1-7H3/t20-,22-,23-,24+,25- [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetra 796.46 101921682 BXGC0030758 n.a C20H33BrO2 VTZMWPJTIZYVCP-QWLKJYMTSA-N Br[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC[C@]2(C)O[C@@H]2CO1)C)C InChI=1S/C20H33BrO2/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)21)7-11-20(5)16(23-20)12-22-19/h13-16H,6-12H2,1-5H3/t13-,14+,15-,16-,18-,19+,20+/m1/s1 384.17 BXGC0030759 2-(6-Benzoyl-Beta-Dglucopyranosyloxy)-7-(1Alpha,2Alpha,6Alpha-Trihydroxy-3-Oxocyclohex-4-Enoyl)-5-Hydroxybenzyl Alcohol C27H28O14 IWFAUYRWNZUFAQ-MUZBHQQFSA-N Oc1ccc(c(c1)COC(=O)[C@@]1(O)[C@H](O)C=CC(=O)[C@@H]1O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H28O14/c28-15-6-8-17(14(10-15)11-39-26(36)27(37)19(30)9-7-16(29)23(27)34)40-25-22(33)21(32)20(31)18(41-25)12-38-24(35)13-4-2-1-3-5-13/h1-10,18-23,25,28,30-34,37H,11-12H2/t18-,19-,20-,21+,22-,23+,25-,27-/m1/s1 [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate 576.15 71717399 CHEMBL2316618 BXGC0030760 Coccinone C C38H52O7 LYZRYIYFZLDGTN-PDNWVDACSA-N CC(=CC[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)CCC(O)(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H52O7/c1-22(2)11-13-25-20-37-21-26(16-17-34(5,6)44)36(9,10)45-32(37)29(30(41)24-12-14-27(39)28(40)19-24)31(42)38(33(37)43,35(25,7)8)18-15-23(3)4/h11-12,14-15,19,25-26,39-40,44H,13,16-18,20-21H2,1-10H3/t25-,26+,37+,38+/m1/s1 620.37 25242832 BXGC0030761 n.a C20H28O3 HHWOKJDCJVESIF-FPWFTKFVSA-N OC(=O)C1=CCC[C@@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CCc1ccoc1)C InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17+,19-,20+/m1/s1 316.2 BXGC0030762 n.a C24H36O2 NLDIZAGVYXETLE-NRFANRHFSA-N C[C@H]1C=C(C(=O)O1)CCCCCCCCCCCCCc1ccccc1 InChI=1S/C24H36O2/c1-21-20-23(24(25)26-21)19-15-10-8-6-4-2-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,20-21H,2-10,12,15-16,19H2,1H3/t21-/m0/s1 356.27 BXGC0030763 digitalin C36H56O14 CKNOLMVLQUPVMU-YMMLYESFSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,2 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta 712.37 441856 CHEMBL505674 BXGC0030764 Rubiarbonone A C32H50O5 JWTMREQPCQEZLA-DMDMSIRMSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)OC(=O)C)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C32H50O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-24,26-27,33,35H,10-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1 [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-1-yl] acetate 514.37 10391774 CHEMBL520367 BXGC0030765 4,6-Decadiynyl 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C22H34O10 DHBXLELJLORFNB-CVFSANSJSA-N CCCC#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H34O10/c1-3-4-5-6-7-8-9-10-11-29-21-20(28)18(26)16(24)14(32-21)12-30-22-19(27)17(25)15(23)13(2)31-22/h13-28H,3-4,9-12H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-deca-4,6-diynoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 458.22 46830374 BXGC0030766 EUPALINILIDE F C20H26O8 BWFIEPPPOFKOKO-NPUYJLKLSA-N OC/C=C(/C(=O)O[C@@H]1C[C@](O)(CO)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C[C@H]2O)C)\C InChI=1S/C20H26O8/c1-9(4-5-21)18(24)27-13-7-20(26,8-22)16-12(23)6-10(2)14(16)17-15(13)11(3)19(25)28-17/h4,6,12-17,21-23,26H,3,5,7-8H2,1-2H3/b9-4+/t12-,13-,14+,15-,16-,17-,20+/m1/s1 [(3aR,4R,6R,6aS,7R,9aR,9bR)-6,7-dihydroxy-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate 394.16 11429323 CHEMBL463971 BXGC0030767 Oxocrebanine C19H13NO5 MRMACEXMVLHBJQ-UHFFFAOYSA-N COc1c(OC)ccc2c1C(=O)c1nccc3c1c2c1OCOc1c3 InChI=1S/C19H13NO5/c1-22-11-4-3-10-14-13-9(7-12-19(14)25-8-24-12)5-6-20-16(13)17(21)15(10)18(11)23-2/h3-7H,8H2,1-2H3 335.08 3084713 BXGC0030768 (E)-5-(4-hydroxy-3-methoxy-phenyl)-1-(1-piperidyl)pent-2-en-1-one C17H23NO3 VHTQQWCWSZHGTL-XBXARRHUSA-N COc1cc(CC/C=C/C(=O)N2CCCCC2)ccc1O InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h4,8-10,13,19H,2-3,5-7,11-12H2,1H3/b8-4+ (E)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpent-2-en-1-one 289.17 11630663 CHEMBL2347637 BXGC0030769 n.a C42H66O20 JIUZSBAXPZBGBT-ZSRQLXGZSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@@H](C3)O)C(=O)OC[C@H](CCC[C@H](CCOC(=O)C2=CO[C@@H]([C@H]3[C@@H]2CC[C@@]3(C)O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H66O20/c1-18(9-11-55-36(52)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41)6-5-7-19(2)15-56-37(53)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40/h16-22,25-35,38-41,43-51,54H,5-15H2,1-4H 890.41 BXGC0030770 9-Geranyl-terpineol C20H34O YGPABMQZQTXEOE-LICLKQGHSA-N C/C(=C\CCC(C1CCC(=CC1)C)(O)C)/CCC=C(C)C InChI=1S/C20H34O/c1-16(2)8-6-9-17(3)10-7-15-20(5,21)19-13-11-18(4)12-14-19/h8,10-11,19,21H,6-7,9,12-15H2,1-5H3/b17-10+ (5E)-6,10-dimethyl-2-(4-methylcyclohex-3-en-1-yl)undeca-5,9-dien-2-ol 290.26 5317565 BXGC0030771 Nigricanside C19H18O11 LSYIVIDUPFBVAP-GQUFLPFZSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1O InChI=1S/C19H18O11/c20-4-9-13(24)16(27)17(28)19(30-9)11-7(23)3-8-12(15(11)26)14(25)10-5(21)1-2-6(22)18(10)29-8/h1-3,9,13,16-17,19-24,26-28H,4H2/t9-,13-,16+,17-,19+/m1/s1 1,3,5,8-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one 422.08 92029589 BXGC0030772 n.a C28H45NO5 WWFKELYBJISZRC-FTDLEJDISA-N COC1CC(O[C@H]2CC[C@]3(C(C2)CCC2C3CC3COC4(O[C@@]52C3C4CC5)C)C)O[C@@H](C1N)C InChI=1S/C28H45NO5/c1-15-25(29)22(30-4)13-23(32-15)33-18-7-9-26(2)17(12-18)5-6-19-21(26)11-16-14-31-27(3)20-8-10-28(19,34-27)24(16)20/h15-25H,5-14,29H2,1-4H3/t15-,16?,17?,18+,19?,20?,21?,22?,23?,24?,25?,26+,27?,28+/m1/s1 475.33 6325345 BXGC0030773 1-Desmethylobtusin C17H14O7 DQLZLEGJAFDFLO-UHFFFAOYSA-N COc1c(OC)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1O)O)C InChI=1S/C17H14O7/c1-6-4-7-10(15(21)12(6)18)14(20)11-8(13(7)19)5-9(23-2)17(24-3)16(11)22/h4-5,18,21-22H,1-3H3 1,2,8-trihydroxy-6,7-dimethoxy-3-methylanthracene-9,10-dione 330.07 13675113 BXGC0030774 (3R,5R)-3,5-Dihydroxy-1,7-Bis(3,4-Dihydroxyphenyl)Heptane3-O-Beta-D-Glucopyranoside C25H34O11 RMPZSLTVINHQDZ-NWKFWMDCSA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(c(c2)O)O)O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O11/c26-12-21-22(32)23(33)24(34)25(36-21)35-16(6-2-14-4-8-18(29)20(31)10-14)11-15(27)5-1-13-3-7-17(28)19(30)9-13/h3-4,7-10,15-16,21-34H,1-2,5-6,11-12H2/t15-,16-,21-,22-,23+,24-,25-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R,5R)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 510.21 10896495 50394341 CHEMBL465800 BXGC0030775 Fujikonaic acid C16H8O9 QSMYTWSLEGVVIS-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C(=O)O)C(=O)O InChI=1S/C16H8O9/c17-4-1-5-9(8(18)2-4)13(20)10-6(12(5)19)3-7(15(22)23)11(14(10)21)16(24)25/h1-3,17-18,21H,(H,22,23)(H,24,25) 1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid 344.02 101789905 BXGC0030776 n.a C20H26O9 CROARAMJLBWSDA-WDONTMOLSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C(=C2C)C(=O)O[C@H]3c2ccco2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H26O9/c1-9-10(27-19-16(24)15(23)14(22)12(8-21)28-19)5-6-20(2)13(9)18(25)29-17(20)11-4-3-7-26-11/h3-4,7,10,12,14-17,19,21-24H,5-6,8H2,1-2H3/t10-,12-,14-,15+,16-,17+,19-,20-/m1/s1 410.16 BXGC0030777 n.a C10H16O SQRIUUSIOSHZFA-SNVBAGLBSA-N C=CC(=C)CC[C@H](C(=C)C)O InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5,10-11H,1-2,4,6-7H2,3H3/t10-/m1/s1 152.12 BXGC0030778 (1S,2R,4R,8S)-p-Menthane-2,8,9-triol C10H20O3 QOYJDVFOAJUXAR-SGIHWFKDSA-N OC[C@]([C@@H]1CC[C@@H]([C@@H](C1)O)C)(O)C InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8+,9+,10+/m0/s1 (2S)-2-[(1R,3R,4S)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol 188.14 21593207 BXGC0030779 n.a C15H26 MVZZUMCHPFHUOS-HYFYGGESSA-N C[C@@H]1CC[C@]23[C@H]1C[C@@H](C3(C)C)CC[C@@H]2C InChI=1S/C15H26/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+,15-/m1/s1 206.2 BXGC0030780 3-[(2-O-alpha-L-Rhamnopyranosyl-alpha-L-rhamnopyranosyl)oxy]-3',4',5,5',7-pentahydroxyflavone C27H30O16 UMLQYKKIQCBBDM-XYSSDXFWSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C27H30O16/c1-7-16(32)20(36)22(38)26(39-7)43-25-21(37)17(33)8(2)40-27(25)42-24-19(35)15-11(29)5-10(28)6-14(15)41-23(24)9-3-12(30)18(34)13(31)4-9/h3-8,16-17,20-22,25-34,36-38H,1-2H3/t7-,8-,16-,17-,20+,21+,22+,25+,26-,27-/m0/s1 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 610.15 101036025 BXGC0030781 n.a C42H64O20 ACZFDOMPWNLLHA-CIBBSCMUSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@H](C3)O)C(=O)OC[C@H](CCC[C@H](CCOC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H64O20/c1-18(9-11-55-36(52)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41)6-5-7-19(2)15-56-37(53)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40/h16-19,21-22,25-35,38-41,43-51,54H,3,5-1 888.4 BXGC0030782 Pomiferin B C22H32O3 XWVGMPJQSWKTJV-FDFHNCONSA-N CC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C InChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-25-15(3)23)9-6-10-22(20,5)18(16)12-19(17)24/h11-12,14,20,24H,6-10,13H2,1-5H3/t20-,21-,22+/m0/s1 [(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate 344.24 21632842 BXGC0030783 4-Butylphenol C10H14O CYYZDBDROVLTJU-UHFFFAOYSA-N CCCCc1ccc(cc1)O InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3 4-butylphenol 150.1 15420 CHEMBL152295 BXGC0030784 Epidihydropyriculol C14H18O4 QCNHRELJZMEYCW-BUJAFJOKSA-N C/C=C/[C@@H]([C@H](/C=C/c1cccc(c1CO)O)O)O InChI=1S/C14H18O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-8,13-18H,9H2,1H3/b4-2+,8-7+/t13-,14-/m0/s1 (1E,3S,4S,5E)-1-[3-hydroxy-2-(hydroxymethyl)phenyl]hepta-1,5-diene-3,4-diol 250.12 101614934 BXGC0030785 n.a C17H28O4 BYWWEUKBVIKXDE-VJDWVQAOSA-N COC[C@H]1[C@@H](OC)CCC(=C)[C@@H]2[C@@H](CC1=O)[C@](C2)(C)CO InChI=1S/C17H28O4/c1-11-5-6-16(21-4)13(9-20-3)15(19)7-14-12(11)8-17(14,2)10-18/h12-14,16,18H,1,5-10H2,2-4H3/t12-,13-,14-,16+,17+/m1/s1 296.2 BXGC0030786 Cabraleadiol C30H52O3 RQBNSDSKUAGBOI-ZNYSIYOKSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1 460.39 21625899 CHEMBL3109461 BXGC0030787 casuarinin C41H28O26 MMQXBTULXAEKQE-VSLJGAQWSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42- 936.09 442673 CHEMBL4168974 BXGC0030788 kitasamycin C40H67NO14 IEMDOFXTVAPVLX-ADNGMUMBSA-N O=CC[C@H]1C[C@@H](C)[C@@H](O)C=CC=CC[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC(C)C)OC)O)C InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/t23-,24-,2 785.46 158800 BXGC0030789 n.a C31H52O3 WVVSOLQNKKCUJM-HKBQPEDESA-N CCCCCCCCCCCCCCCCOCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO InChI=1S/C31H52O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-34-21-19-28-25(2)22-27-23-31(4,24-32)30(33)29(27)26(28)3/h22,32H,5-21,23-24H2,1-4H3/t31-/m0/s1 472.39 BXGC0030790 22alpha-Hydroxyerythrodiol C30H50O3 YXTURDGNXCWFHX-NEPODAOMSA-N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(C[C@@H]1O)(C)C)C InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(20,18-31)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 (3S,4aR,6aR,6bS,8aR,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 458.38 21594154 BXGC0030791 (7Alpha-Hydroxy)-Morroniside C17H26O11 YTZSBJLNMIQROD-VYDXWPHLSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)O[C@@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10-,11+,12+,13-,14+,16-,17-/m0/s1 methyl (1S,3S,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 406.15 21593530 CHEMBL2152455 BXGC0030792 tanariflavanone A C30H36O7 BTDKFPKJPIGYFD-NBNDFHJKSA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CC(C(O1)(C)C)O)/CCC=C(C)C InChI=1S/C30H36O7/c1-16(2)7-6-8-17(3)9-10-19-18(11-12-21(31)28(19)34)23-14-22(32)27-25(36-23)15-24-20(29(27)35)13-26(33)30(4,5)37-24/h7,9,11-12,15,23,26,31,33-35H,6,8,10,13-14H2,1-5H3/b17-9+/t23-,26?/m0/s1 (8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-3,5-dihydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one 508.25 11730903 BXGC0030793 4'-Hydroxy-2'-methylacetophenone C9H10O2 IAMNVCJECQWBLZ-UHFFFAOYSA-N Oc1ccc(c(c1)C)C(=O)C InChI=1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3 1-(4-hydroxy-2-methylphenyl)ethanone 150.07 70133 50220613 CHEMBL47807 BXGC0030794 Tsangibeilin A C24H26O4 SSXKICOQNGDABW-UILCEBSMSA-N OC(=O)[C@@H]1C=C[C@H]2[C@@H]3[C@H]1C=C[C@H]1[C@@H]3[C@@H](C2)[C@@H]1CCCc1ccc2c(c1)OCO2 InChI=1S/C24H26O4/c25-24(26)18-6-5-14-11-19-15(16-7-8-17(18)22(14)23(16)19)3-1-2-13-4-9-20-21(10-13)28-12-27-20/h4-10,14-19,22-23H,1-3,11-12H2,(H,25,26)/t14-,15-,16-,17+,18-,19+,22-,23-/m1/s1 378.18 54671628 50353023 CHEMBL1821985 BXGC0030795 galactarate C6H10O8 DSLZVSRJTYRBFB-DUHBMQHGSA-L O[C@H]([C@H](C(=O)[O-])O)[C@H]([C@@H](C(=O)[O-])O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4- (2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate 208.02 5459845 BXGC0030796 14-Hydroxymodhephene C15H24O PKIVAOLKVPUUIW-KREAIGTHSA-N OC[C@@]1(C)C=C([C@@]23C1(CCC2)CC[C@H]3C)C InChI=1S/C15H24O/c1-11-5-8-14-6-4-7-15(11,14)12(2)9-13(14,3)10-16/h9,11,16H,4-8,10H2,1-3H3/t11-,13-,14?,15-/m1/s1 220.18 100966793 BXGC0030797 n.a C20H32O2 JMDLYACWFYZOQW-NGIBWZRKSA-N CC([C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@]32CCC[C@]1(C(=O)O3)C)C)C InChI=1S/C20H32O2/c1-13(2)14-8-11-19(4)15(12-14)6-7-16-18(3)9-5-10-20(16,19)22-17(18)21/h13-16H,5-12H2,1-4H3/t14-,15-,16-,18-,19-,20+/m1/s1 304.24 BXGC0030798 n.a C27H42N4O3 BRGBNADJYSOXIE-UHFFFAOYSA-N O=CN(c1ncn(c1C(=NC)O)CC=C(CCC=C(CCCC(=CC(=O)CC(C)C)C)C)C)C InChI=1S/C27H42N4O3/c1-20(2)16-24(33)17-23(5)13-9-11-21(3)10-8-12-22(4)14-15-31-18-29-26(30(7)19-32)25(31)27(34)28-6/h10,14,17-20H,8-9,11-13,15-16H2,1-7H3,(H,28,34) 470.33 BXGC0030799 caryophyllene C15H24 NPNUFJAVOOONJE-IZZDOVSWSA-N C/C/1=C\CCC(=C)C2C(CC1)C(C2)(C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+ (4E)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene 204.19 5354499 BXGC0030800 Disulfuretin C30H18O10 MZVYXDUSVXNKLC-IDDWGTJGSA-N Oc1ccc2c(c1)O/C(=C(\C(=C\1/Oc3c(C1=O)ccc(c3)O)\c1ccc(c(c1)O)O)/c1ccc(c(c1)O)O)/C2=O InChI=1S/C30H18O10/c31-15-3-5-17-23(11-15)39-29(27(17)37)25(13-1-7-19(33)21(35)9-13)26(14-2-8-20(34)22(36)10-14)30-28(38)18-6-4-16(32)12-24(18)40-30/h1-12,31-36H/b29-25-,30-26- (2Z)-2-[(2Z)-1,2-bis(3,4-dihydroxyphenyl)-2-(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)ethylidene]-6-hydroxy-1-benzofuran-3-one 538.09 10007411 CHEMBL523383 BXGC0030801 licoisoflavone B C20H16O6 KIZPADOTOCPASX-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-9,21-23H,1-2H3 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one 352.09 5481234 CHEMBL463741 BXGC0030802 N,N-Dimethyl-2-cyclohexyloxyethylamine C10H21NO JPCREBCOVRVMEQ-UHFFFAOYSA-N CN(CCOC1CCCCC1)C InChI=1S/C10H21NO/c1-11(2)8-9-12-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3 2-cyclohexyloxy-N,N-dimethylethanamine 171.16 546952 BXGC0030803 carpinontriol B C19H20O6 HXRHVUWGMADGQP-FHWLQOOXSA-N O=C1CCc2ccc(c(c2)c2cc(C[C@@H]([C@@H]([C@H]1O)O)O)ccc2O)O InChI=1S/C19H20O6/c20-14-4-1-10-2-6-16(22)18(24)19(25)17(23)9-11-3-5-15(21)13(8-11)12(14)7-10/h1,3-5,7-8,17-21,23-25H,2,6,9H2/t17-,18-,19-/m0/s1 344.13 11035325 CHEMBL520000 BXGC0030804 acacetin C16H12O5 DANYIYRPLHHOCZ-UHFFFAOYSA-M COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)[O-] InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3/p-1 7-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-5-olate 283.06 25202697 BXGC0030805 n.a C15H14O4 XOFJIZXNAOYRAW-UHFFFAOYSA-N CC(=CCC1=C(O)C(=O)c2c(C1=O)c(O)ccc2)C InChI=1S/C15H14O4/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,16,19H,7H2,1-2H3 258.09 CHEMBL1089642 BXGC0030806 Praeroside II C20H24O10 QAUDHOGPLBDVAX-GZFODPQLSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)c3c(OC2(C)C)ccc2c3oc(=O)cc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-20(2)18(29-19-16(26)15(25)13(23)10(7-21)27-19)14(24)12-9(30-20)5-3-8-4-6-11(22)28-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18-,19+/m1/s1 (9R,10R)-10-hydroxy-8,8-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-f]chromen-2-one 424.14 24066895 BXGC0030807 n.a C9H10O7S OAENUJPXEOXSNX-UHFFFAOYSA-M COc1cc(OS(=O)(=O)O)c(c(c1)[O-])C(=O)C InChI=1S/C9H10O7S/c1-5(10)9-7(11)3-6(15-2)4-8(9)16-17(12,13)14/h3-4,11H,1-2H3,(H,12,13,14)/p-1 261.01 BXGC0030808 n.a C30H50O3 SKDTUOHRQLAMBO-YTIJNJLDSA-N OC[C@@]12[C@@H](O)C[C@@]3([C@H]([C@]2(C)CC[C@@]2([C@H]1CC[C@]1([C@@H]2CCC(=O)[C@@H]1C)C)C)CC(CC3)(C)C)C InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)14-15-29(7)23-16-25(2,3)12-13-26(23,4)17-24(33)30(22,29)18-31/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21-,22+,23+,24-,26+,27+,28-,29-,30-/m0/s1 458.38 BXGC0030809 matteuorien C17H14O4 IHCSYRDYLHMMRU-UHFFFAOYSA-N Oc1c(C)c(O)c2c(c1C)oc(cc2=O)c1ccccc1 InChI=1S/C17H14O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-8,19-20H,1-2H3 5,7-dihydroxy-6,8-dimethyl-2-phenylchromen-4-one 282.09 10401497 BXGC0030810 3beta,5-Dihydroxy-5alpha-ergosta-7-ene-6-one C28H46O3 BOBBZFTUXXNHKK-GYTXUWGBSA-N O[C@H]1CC[C@]2([C@@](C1)(O)C(=O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h15,17-20,22-24,29,31H,7-14,16H2,1-6H3/t18-,19+,20-,22+,23-,24-,26+,27+,28-/m0/s1 (3S,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 430.34 10982888 BXGC0030811 brassinolide C28H48O6 IXVMHGVQKLDRKH-KNBKMWSGSA-N O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@H](C(C)C)C)O InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 480.35 115196 BLD BXGC0030812 n.a C23H26O9 CYOQLUBFWYSAMW-GPHJXTMHSA-N COc1c2c(cc3c1OCO3)[C@H](O)[C@@H](C)[C@@H](Cc1c2c(OC)c(c(c1C(=O)O)O)OC)C InChI=1S/C23H26O9/c1-9-6-11-14(21(29-4)22(30-5)18(25)16(11)23(26)27)15-12(17(24)10(9)2)7-13-19(20(15)28-3)32-8-31-13/h7,9-10,17,24-25H,6,8H2,1-5H3,(H,26,27)/t9-,10+,17-/m1/s1 446.16 BXGC0030813 n.a C15H20O4 CWAJEURPJYKGRL-PRSHDEELSA-N O=C1O[C@@H]2C(=C1C)C[C@H]1O[C@]1(C)CC[C@@H]1[C@@](C2)(C)O1 InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h10-12H,4-7H2,1-3H3/t10-,11+,12+,14+,15-/m0/s1 264.14 44559540 CHEMBL511442 BXGC0030814 taraxasteryl acetate C32H52O2 SFEUTIOWNUGQMZ-IMVDQKSJSA-N CC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2C(C)C(=C)CC1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21?,23-,24?,25-,26?,27-,29-,30+,31-,32-/m1/s1 [(6aR,6aR,6bR,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate 468.4 67496301 BXGC0030815 (S)-Verapamil C27H38N2O4 SGTNSNPWRIOYBX-MHZLTWQESA-N COc1ccc(cc1OC)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1 (2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile 454.28 92305 4YH 50005628 CHEMBL36148 BXGC0030816 13-acetoxysarcocrassolide C22H30O5 YMKLZOPPOGQOLH-FJSKMCBKSA-N CC(=O)O[C@H]1/C(=C/CC/C(=C/CC[C@]2([C@H](C[C@@H]3[C@@H]1OC(=O)C3=C)O2)C)/C)/C InChI=1S/C22H30O5/c1-13-8-6-10-14(2)19(25-16(4)23)20-17(15(3)21(24)26-20)12-18-22(5,27-18)11-7-9-13/h9-10,17-20H,3,6-8,11-12H2,1-2,4-5H3/b13-9+,14-10+/t17-,18-,19-,20-,22-/m0/s1 374.21 21775908 CHEMBL485787 BXGC0030817 Deguelin C23H22O6 ORDAZKGHSNRHTD-PMACEKPBSA-N COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20-/m0/s1 394.14 92211494 BXGC0030818 Clausine S C18H17NO3 GEKIEZSVUGDIBH-UHFFFAOYSA-N O=Cc1cc2c(c(c1O)CC(C(=C)C)O)[nH]c1c2cccc1 InChI=1S/C18H17NO3/c1-10(2)16(21)8-14-17-13(7-11(9-20)18(14)22)12-5-3-4-6-15(12)19-17/h3-7,9,16,19,21-22H,1,8H2,2H3 2-hydroxy-1-(2-hydroxy-3-methylbut-3-enyl)-9H-carbazole-3-carbaldehyde 295.12 15550284 BXGC0030819 n.a C34H25Br5N4O8 YCBNAUHIFJRIQW-UHFFFAOYSA-N ON=C1Cc2cc(Br)c(c(c2)Br)Oc2cc(CC(=NO)C(=O)NC=Cc3ccc(Oc4cc(CCNC1=O)cc(Br)c4O)c(Br)c3)cc(c2O)Br InChI=1S/C34H25Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-33(46)25(42-48)12-18-10-23(38)32(24(39)11-18)51-29-15-19(9-22(37)31(29)45)13-26(43-49)34(47)40-5-3-16/h1-3,5,7-11,14-15,44-45,48-49H,4,6,12-13H2,(H,40,47)(H,41,46) 1011.76 6850241 BXGC0030820 3-O-(2'E,4'Z-decadienoyl)ingenol C30H42O6 XMXZQPNIMGCMHC-VYAMCPDVSA-N CCCCC/C=C\C=C\C(=O)O[C@H]1C(=CC23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,21+,22-,24+,25-,27+,29?,30+/m1/s1 498.3 102004600 BXGC0030821 n.a C28H22O6 LJHNYAXAPRDORG-NQPYUKKHSA-N Oc1ccc(cc1)[C@@H]1[C@H]2c3cc(O)cc(c3[C@@H]([C@@H]1c1c2c(O)cc(c1)O)c1ccc(cc1)O)O InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24-,27-,28+/m0/s1 454.14 BXGC0030822 n.a C17H20O6 KKGUKMACTMZKOX-VTGFLYEISA-N C/C=C(\C(=O)Oc1cc(C)c(cc1[C@@]1(COC(=O)C)OC1)O)/C InChI=1S/C17H20O6/c1-5-10(2)16(20)23-15-6-11(3)14(19)7-13(15)17(9-22-17)8-21-12(4)18/h5-7,19H,8-9H2,1-4H3/b10-5-/t17-/m0/s1 320.13 BXGC0030823 INULIN C66H112O56 GJJZLLGOZQMFSQ-ZDNJPGIUSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO[C@]2(CO[C@]3(CO[C@]4(CO[C@]5(CO)O[C@@H]([C@H]([C@@H]5O)O)CO)O[C@@H]([C@H]([C@@H]4O)O)CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)OC[C@@]1(OC[C@@]2(OC[C@@]3(OCC4(O[C@H]5 InChI=1S/C66H112O56/c67-1-22-33(79)44(90)45(91)56(111-22)122-66(55(101)43(89)32(11-77)121-66)21-110-65(54(100)42(88)31(10-76)120-65)20-109-64(53(99)41(87)30(9-75)119-64)19-108-63(52(98)40(86)29(8-74)118-63)18-107-62(51(97)39(85)28(7-73)117-62)17-106-61(50 (2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4 1800.59 44630352 BXGC0030824 6-prenylnaringenin C20H20O5 YHWNASRGLKJRJJ-KRWDZBQOSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)C InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 340.13 155094 BXGC0030825 n.a C33H24O10 YWUZLQMOKBNEQW-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC)O InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-29(42-26)15-22(35)30(33(32)38)20-10-17(6-9-25(20)41-3)27-13-23(36)31-21(34)11-19(40-2)12-28(31)43-27/h4-15,34-35,38H,1-3H3 580.14 BXGC0030826 n.a C20H20O6 KBEFFXBSHFUQLT-QGZVFWFLSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](O2)c1ccc(c(c1)O)O)C InChI=1S/C20H20O6/c1-10(2)3-5-12-14(22)8-18-19(20(12)25)16(24)9-17(26-18)11-4-6-13(21)15(23)7-11/h3-4,6-8,17,21-23,25H,5,9H2,1-2H3/t17-/m1/s1 356.13 BXGC0030827 n.a C19H19NO3 ZWKNRTYDZIWZBH-INIZCTEOSA-N CN(C[C@@H](c1cc2OCOc2c2c1ccc1c2cccc1)O)C InChI=1S/C19H19NO3/c1-20(2)10-16(21)15-9-17-19(23-11-22-17)18-13-6-4-3-5-12(13)7-8-14(15)18/h3-9,16,21H,10-11H2,1-2H3/t16-/m0/s1 309.14 BXGC0030828 n.a C18H34N4O12 NLEHZOMZLCBMKF-GOYIYKMHSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)CO[C@]([C@H]2O)(O)CN[C@@H](C(=O)O)CCCNC(=N)N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)13(8(24)5-32-18)34-16-12(27)11(26)10(25)9(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)/t7-,8-,9-,10-,11+,12-,13-,14+,16+,18-/m1/s1 498.22 BXGC0030829 2-Formyl-5-(hydroxymethyl)-1H-pyrrole-1-butyric acid C10H13NO4 WNNGLHOQCHCQFK-UHFFFAOYSA-N OCc1ccc(n1CCCC(=O)O)C=O InChI=1S/C10H13NO4/c12-6-8-3-4-9(7-13)11(8)5-1-2-10(14)15/h3-4,6,13H,1-2,5,7H2,(H,14,15) 4-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]butanoic acid 211.08 10198218 CHEMBL167388 BXGC0030830 (1S,4S,7-syn)-1,7-Dimethyl-7-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptan-2alpha-ol C15H26O SGAYOTORECIFCJ-GBJTYRQASA-N CC(=CCC[C@]1(C)[C@H]2CC[C@]1(C)[C@@H](C2)O)C InChI=1S/C15H26O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,14+,15+/m0/s1 (1S,3R,4S,7R)-4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol 222.2 92448132 BXGC0030831 isoplagiochin C C28H22O4 AANIEYOTXCALEB-UPHRSURJSA-N Oc1ccc2c(c1)CCc1ccc(c(c1)c1cc(/C=C\c3ccc2c(O)c3)ccc1O)O InChI=1S/C28H22O4/c29-21-8-10-22-20(16-21)7-3-18-6-12-27(31)25(14-18)24-13-17(5-11-26(24)30)1-2-19-4-9-23(22)28(32)15-19/h1-2,4-6,8-16,29-32H,3,7H2/b2-1- 422.15 10982741 BXGC0030832 Panduratin A C26H30O4 LYDZCXVWCFJAKQ-AWRGLXIESA-N COc1cc(O)c(c(c1)O)C(=O)[C@@H]1[C@@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21-,24+/m0/s1 (2,6-dihydroxy-4-methoxyphenyl)-[(1R,2R,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 406.21 10894788 CHEMBL465442 BXGC0030833 dunniana acid B C20H32O3 OACSWPFHEOKUGW-JNSXJZLISA-N O=CC1=C(C)[C@]2([C@H](C1)[C@@](C)(CCC(CC(=O)O)C)[C@@H](CC2)C)C InChI=1S/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)16(12-21)11-17(19)20/h12-14,17H,6-11H2,1-5H3,(H,22,23)/t13?,14-,17-,19+,20+/m1/s1 5-[(3aR,4S,5R,7aR)-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpentanoic acid 320.24 11067173 BXGC0030834 n.a C20H24O5 WHDZAIUNUWQDAP-AVMXOUIHSA-N O[C@@H]1C=C2C(=O)OC[C@]32[C@H](C1)[C@@](C)(CCc1cocc1)[C@@H](C(=O)C3)C InChI=1S/C20H24O5/c1-12-16(22)9-20-11-25-18(23)15(20)7-14(21)8-17(20)19(12,2)5-3-13-4-6-24-10-13/h4,6-7,10,12,14,17,21H,3,5,8-9,11H2,1-2H3/t12-,14-,17-,19+,20-/m1/s1 344.16 BXGC0030835 n.a C13H16O7 AEXIZLUORLROGU-CYZMBNFOSA-N COc1ccc(cc1)C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)O InChI=1S/C13H16O7/c1-18-9-4-2-8(3-5-9)11(15)19-6-13(17)7-20-12(16)10(13)14/h2-5,10,12,14,16-17H,6-7H2,1H3/t10-,12+,13+/m0/s1 [(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 4-methoxybenzoate 284.09 71539186 BXGC0030836 aromadendrane C15H26 UIDUJXXQMGYOIN-UHFFFAOYSA-N CC1CCC2C1C1C(C1(C)C)CCC2C InChI=1S/C15H26/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-14H,5-8H2,1-4H3 1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene 206.2 520381 BXGC0030837 n.a C72H133NO22 BTUZNIQVZBANAX-MNWSTTBTSA-N NCCCCCC[C@H]([C@H]1OC(=O)CCCCC[C@H](O)[C@H](C)[C@@H](O)CC/C=C/[C@@H](C)[C@@H](O)/C(=C/[C@@H](C)[C@@H](O)/C(=C/[C@@H](O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H](C[C@@H](/C=C/[C@H]([C@@H]([C@@H](CC[C@H](C[C@H]([C@H]([C@H]([C@@H]([C@@H](C InChI=1S/C72H133NO22/c1-39-22-19-20-25-55(79)46(8)54(78)24-17-15-18-26-62(84)95-71(42(4)23-16-13-14-21-31-73)50(12)59(83)37-53(77)36-58(82)48(10)66(88)47(9)56(80)34-51(75)29-27-40(2)63(85)41(3)28-30-52(76)35-57(81)49(11)67(89)60(33-45(7)65(87)44(6)32-43(5 1363.93 BXGC0030838 (25R)-3beta-[4-O-[2-O-(3-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-3-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl]-beta-D-galactopyranosyloxy]-5alpha-spirostane C55H90O26 ODSMITPDIJBXCT-YIQUGDJXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@ InChI=1S/C55H90O26/c1-21-7-12-55(72-18-21)22(2)34-30(81-55)14-27-25-6-5-23-13-24(8-10-53(23,3)26(25)9-11-54(27,34)4)73-50-42(68)39(65)44(33(17-58)76-50)77-52-47(46(38(64)32(16-57)75-52)79-49-41(67)36(62)29(60)20-71-49)80-51-43(69)45(37(63)31(15-56)74-51)7 1166.57 21625854 CHEMBL499720 BXGC0030839 Galanal B C20H30O3 UDKRLAJJSYRYRU-XQFXJUAJSA-N O=CC1=CC[C@H]2[C@@]([C@@H](C1)O)(C=O)CCC1[C@]2(C)CCCC1(C)C InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15?,16-,17-,19+,20+/m1/s1 (6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde 318.22 5317451 BXGC0030840 coreajaponins B C51H84O22 OGDZMTXQECKLNF-YDCIINMYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1 InChI=1S/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-4 1048.55 54582391 CHEMBL1761957 BXGC0030841 n.a C23H32O4 YGABECOLNBBTLH-CLOKKNPNSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)CC=C2C1=CC(=O)OC1)C)C InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h7,11,15-16,18-19,24,26H,3-6,8-10,12-13H2,1-2H3/t15-,16+,18-,19-,21+,22-,23+/m1/s1 372.23 BXGC0030842 petunidin-3-glucoside C22H22O12.ClH HBKZHMZCXXQMOX-YATQZQGFSA-N OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)OC)[O-])O)[C@@H]([C@H]([C@@H]1O)O)O.Cl InChI=1S/C22H22O12.ClH/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22;/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27);1H/t16-,18-,19+,20-,22-;/m1./s1 (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride 479.12 176449 BXGC0030843 n.a C39H38O21 HCZDGTUAMVKZNE-JPBGGQQDSA-O O=C(C=Cc1ccc(cc1)O)OC[C@@H]1O[C@H](Oc2cc3c(cc(cc3[o+]c2c2ccc(c(c2)O)O)O)O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40 844.21 BXGC0030844 thermospine C15H20N2O FQEQMASDZFXSJI-UHFFFAOYSA-N O=c1cccc2n1CC1CC2CN2C1CCCC2 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2 244.16 92768 BXGC0030845 4'-Chlorostypotriol triacetate C33H45ClO7 OHSXYLUZFINYQX-LLCFKABPSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@H]([C@@]21Oc1c(C2)c(OC(=O)C)c(c(c1C)Cl)OC(=O)C)C)C)C InChI=1S/C33H45ClO7/c1-17-10-11-24-31(8)14-13-25(38-19(3)35)30(6,7)23(31)12-15-32(24,9)33(17)16-22-27(41-33)18(2)26(34)29(40-21(5)37)28(22)39-20(4)36/h17,23-25H,10-16H2,1-9H3/t17-,23-,24+,25-,31-,32+,33-/m0/s1 [(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-6'-chloro-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate 588.29 102481770 BXGC0030846 n.a C30H50O ONQRKEUAIJMULO-QYLJYADPSA-N CC(=CCC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]13[C@@H]2CC[C@H]2[C@@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22+,23+,24+,25-,27+,28-,29-,30+/m0/s1 426.39 BXGC0030847 Norlobelanine C21H23NO2 OMAMGHBETNHQJC-KDURUIRLSA-N O=C(c1ccccc1)C[C@@H]1CCC[C@@H](N1)CC(=O)c1ccccc1 InChI=1S/C21H23NO2/c23-20(16-8-3-1-4-9-16)14-18-12-7-13-19(22-18)15-21(24)17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2/t18-,19+ 2-[(2R,6S)-6-phenacylpiperidin-2-yl]-1-phenylethanone 321.17 12311086 BXGC0030848 Maoesin A C22H28O8 DESAYGPOWNGKKW-BYVPKLCVSA-N OC[C@@]12[C@H]3CC[C@@]([C@H]1[C@@H](O)O[C@H]1[C@@H]2[C@@]2(C(=O)O3)C[C@@H](C1)C(=C)C2=O)(C)COC(=O)C InChI=1S/C22H28O8/c1-10-12-6-13-15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,9-28-11(2)24)16(18(26)29-13)22(14,15)8-23/h12-16,18,23,26H,1,4-9H2,2-3H3/t12-,13-,14-,15-,16-,18+,20+,21+,22+/m1/s1 420.18 50901147 CHEMBL1641891 BXGC0030849 n.a C37H46O9 FNRYFCMDOFJSOR-HIFSTXKISA-N CCCCCC=CC=C[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OCc1ccccc1 InChI=1S/C37H46O9/c1-6-7-8-9-10-11-15-18-34-44-31-27-30-33(21-38,43-30)32(40)35(41)26(19-23(4)28(35)39)37(27,46-34)24(5)29(36(31,45-34)22(2)3)42-20-25-16-13-12-14-17-25/h10-19,24,26-27,29-32,38,40-41H,2,6-9,20-21H2,1,3-5H3/t24-,26-,27+,29-,30+,31-,32-,33+ 634.31 BXGC0030850 (1S,2S,4R)-2-(beta-D-Glucopyranosyloxy)-p-menthane-1,8-diol C16H30O8 SBRBBUQGGHWOFB-IWLBLEFSSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](CC[C@]2(C)O)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O8/c1-15(2,21)8-4-5-16(3,22)10(6-8)24-14-13(20)12(19)11(18)9(7-17)23-14/h8-14,17-22H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,13-,14+,16+/m1/s1 (2S,3R,4S,5S,6R)-2-[(1S,2S,5R)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 350.19 11810246 BXGC0030851 Isoquassin C22H28O6 IOSXSVZRTUWBHC-NYWUXZQNSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)OC InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13-,15-,19+,21-,22+/m1/s1 388.19 23624185 BXGC0030852 Cerasodine C19H17NO5 UCWPLDKBESNIMB-UHFFFAOYSA-N COc1cc2CCn3c(c2cc1O)cc1c(c3=O)cc(c(c1)OC)O InChI=1S/C19H17NO5/c1-24-17-6-10-3-4-20-14(12(10)8-15(17)21)5-11-7-18(25-2)16(22)9-13(11)19(20)23/h5-9,21-22H,3-4H2,1-2H3 2,10-dihydroxy-3,11-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one 339.11 10640813 BXGC0030853 3-cyanoalanine C4H6N2O2 BXRLWGXPSRYJDZ-VKHMYHEASA-N N[C@H](C(=O)O)CC#N InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 (2S)-2-azaniumyl-3-cyanopropanoate 114.04 439742 CHEMBL4172293 BXGC0030854 n.a C19H32O3 IZBZUBCXSHLOAF-KGIRTQAWSA-N CCCCC/C=C\C=C\[C@@H](CCCC/C=C/CC(=O)OC)O InChI=1S/C19H32O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,11-12,14-15,18,20H,3-6,8,10,13,16-17H2,1-2H3/b9-7-,14-11+,15-12+/t18-/m0/s1 308.24 BXGC0030855 n.a C13H16O5 XXSIFLZTMKFILP-ZWNUICILSA-N O[C@H]1OC[C@@H]2[C@H](C1)C=C[C@]12OC(=O)C(=C1)[C@@H](O)C InChI=1S/C13H16O5/c1-7(14)9-5-13(18-12(9)16)3-2-8-4-11(15)17-6-10(8)13/h2-3,5,7-8,10-11,14-15H,4,6H2,1H3/t7-,8-,10+,11-,13-/m0/s1 252.1 BXGC0030856 27-hydroxymangiferonic acid C30H46O4 VEPCBVRKVVOSDM-KCHVJCDVSA-N OC/C(=C\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)/C(=O)O InChI=1S/C30H46O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-23,31H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1 470.34 45270932 CHEMBL563535 BXGC0030857 DIETHYL OXALATE C6H10O4 WYACBZDAHNBPPB-UHFFFAOYSA-N CCOC(=O)C(=O)OCC InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3 diethyl oxalate 146.06 7268 CHEMBL3183226 BXGC0030858 Spinasaponin B C42H66O15 JDGKHHCYVKBIIT-DACSRTGGSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-30(49)31(29(48)32(57-35)33(50)51)56-34-28(47)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53 (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,8aS,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2- 810.44 11968949 BXGC0030859 n.a C20H18O6 RHGFGSKOIZWVQW-UHFFFAOYSA-N CC(=CCOc1cc(O)c2c(c1)oc(cc2=O)Oc1ccc(cc1)O)C InChI=1S/C20H18O6/c1-12(2)7-8-24-15-9-16(22)20-17(23)11-19(26-18(20)10-15)25-14-5-3-13(21)4-6-14/h3-7,9-11,21-22H,8H2,1-2H3 354.11 BXGC0030860 Physcion-8-O-beta-D-gentiobioside C28H32O15 LHWONDXFTUKXDH-BFTLVBKUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(C)cc4c3C(=O)c3c(C4=O)cc(cc3O)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O15/c1-9-3-11-18(22(34)17-12(19(11)31)5-10(39-2)6-13(17)30)14(4-9)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1 1-hydroxy-3-methoxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione 608.17 5320543 BXGC0030861 Desmorostratine C20H21NO5 CUYKKCDYAVFQQG-CYBMUJFWSA-N COc1c(OC)ccc2c1C[C@H]1NCCc3c1c2c1OCOc1c3OC InChI=1S/C20H21NO5/c1-22-14-5-4-10-12(17(14)23-2)8-13-15-11(6-7-21-13)18(24-3)20-19(16(10)15)25-9-26-20/h4-5,13,21H,6-9H2,1-3H3/t13-/m1/s1 355.14 25147609 CHEMBL456407 BXGC0030862 vinyl decanoate C12H22O2 CMDXMIHZUJPRHG-UHFFFAOYSA-N CCCCCCCCCC(=O)OC=C InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h4H,2-3,5-11H2,1H3 ethenyl decanoate 198.16 62140 BXGC0030863 rubralide A C10H8O6 OUYBFPKTBLSVBF-SNVBAGLBSA-N CO[C@@H]1OC(=O)c2c1c(O)c(c(c2)O)C=O InChI=1S/C10H8O6/c1-15-10-7-4(9(14)16-10)2-6(12)5(3-11)8(7)13/h2-3,10,12-13H,1H3/t10-/m1/s1 (3R)-4,6-dihydroxy-3-methoxy-1-oxo-3H-2-benzofuran-5-carbaldehyde 224.03 102516029 BXGC0030864 Trimethylvinylaminium C5H12N PPJWCUOWPVSSSW-UHFFFAOYSA-N C=C[N+](C)(C)C InChI=1S/C5H12N/c1-5-6(2,3)4/h5H,1H2,2-4H3/q+1 ethenyl(trimethyl)azanium 86.1 10043 BXGC0030865 zederone C15H18O3 CVIVANCKIBYAOP-HBXAWUERSA-N C/C/1=C/CC[C@@]2(C)O[C@H]2C(=O)c2c(C1)occ2C InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15+/m0/s1 246.13 101286196 BXGC0030866 n.a C21H22O12 CZOXIGOPZRIBJM-YIOPKEDYSA-N OC[C@H]1O[C@H](Oc2cc(ccc2O)[C@@H]2Oc3cc(O)cc(c3C(=O)[C@@H]2O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17-26,28-30H,6H2/t13-,15+,17-,18+,19+,20+,21+/m1/s1 466.11 BXGC0030867 ALOINOSIDE B C27H32O13 BUPDVJFRVYWYEV-UHFFFAOYSA-N OCC1OC(C(C(C1O)O)O)C1c2cc(COC3OC(C)C(C(C3O)O)O)cc(c2C(=O)c2c1cccc2O)O InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3 1,8-dihydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-10H-anthracen-9-one 564.18 313324 BXGC0030868 albiziasaponin A C46H72O17 PVLIPPHITNPLBJ-XSLOFZTCSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)O)C)C InChI=1S/C46H72O17/c1-41(2)14-21-20-8-9-26-43(5)12-11-28(42(3,4)25(43)10-13-44(26,6)45(20,7)15-27(49)46(21)16-29(41)62-40(46)56)61-38-35(55)33(53)32(52)24(60-38)19-59-39-36(31(51)23(48)18-58-39)63-37-34(54)30(50)22(47)17-57-37/h8,21-39,47-55H,9-19H2,1-7H3 896.48 21604181 CHEMBL491529 BXGC0030869 trans-Methylkhellactone C15H16O5 MDDPVXHWOABQJQ-UONOGXRCSA-N CO[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C InChI=1S/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14+/m0/s1 276.1 21679806 CHEMBL463635 BXGC0030870 Withalongolide M C33H48O10 CLUVBNATYXEVRS-UJQMTUMNSA-N OC[C@H]1O[C@@H](OCC2=C(C)C(=O)O[C@H](C2)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCC3=C2C(=O)C[C@@H](C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H48O10/c1-15-18(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)22-6-7-23-20-5-4-17-10-19(35)12-24(36)27(17)21(20)8-9-33(22,23)3/h16,19-23,25-26,28-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,19+,20+,21-,22+,23-,25+,26+,28+,29-,30+,3 604.32 56926294 CHEMBL1934465 BXGC0030871 n.a C29H44O5 USGUPWQQAXUJCO-FFJQDTEJSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@]13[C@@H]2CC=C2[C@@]3(C1)CC[C@@]1([C@@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C InChI=1S/C29H44O5/c1-16-7-9-27(24(33)34)11-12-28-14-29(28)10-8-20-25(3,13-19(31)23(32)26(20,4)15-30)21(29)6-5-18(28)22(27)17(16)2/h5,16-17,19-23,30-32H,6-15H2,1-4H3,(H,33,34)/t16-,17+,19-,20-,21-,22-,23+,25+,26+,27+,28+,29-/m1/s1 472.32 BXGC0030872 n.a C33H42O5 ZMDQKBXRAVFXOB-QWZYZMRVSA-N CC(=CC[C@@]12C[C@@H](CC=C(C)C)[C@]3(O[C@@]2(O)[C@@](C(=O)/C(=C(/c2ccccc2)\O)/C1=O)(CC=C(C)C)C3)C)C InChI=1S/C33H42O5/c1-21(2)13-14-25-19-31(17-15-22(3)4)28(35)26(27(34)24-11-9-8-10-12-24)29(36)32(18-16-23(5)6)20-30(25,7)38-33(31,32)37/h8-13,15-16,25,34,37H,14,17-20H2,1-7H3/b27-26-/t25-,30+,31-,32+,33-/m1/s1 518.3 BXGC0030873 6-Tridecyne C13H24 DFZSEVCTTZHGAS-UHFFFAOYSA-N CCCCCCC#CCCCCC InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-11H2,1-2H3 tridec-6-yne 180.19 142600 BXGC0030874 4-[(2S,3S)-4-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dimethylbutyl]-6-Methoxybenzene-1,3-Diol C20H26O5 ZOOFDRPDTGLOSE-STQMWFEESA-N COc1ccc(cc1O)C[C@@H]([C@H](Cc1cc(OC)c(cc1O)O)C)C InChI=1S/C20H26O5/c1-12(7-14-5-6-19(24-3)17(22)9-14)13(2)8-15-10-20(25-4)18(23)11-16(15)21/h5-6,9-13,21-23H,7-8H2,1-4H3/t12-,13-/m0/s1 4-[(2S,3S)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-6-methoxybenzene-1,3-diol 346.18 11290949 CHEMBL363230 BXGC0030875 Isophorol C9H16O LDRWAWZXDDBHTG-MRVPVSSYSA-N CC1=C[C@@H](O)CC(C1)(C)C InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3/t8-/m1/s1 (1S)-3,5,5-trimethylcyclohex-2-en-1-ol 140.12 6999727 BXGC0030876 Sophoraflavone B C21H20O9 GSZUGBAEBARHAW-UCYAAXKESA-N OCC1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3)O)C(C([C@@H]1O)O)O InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-8,17-23,25-27H,9H2/t17?,18-,19?,20?,21-/m1/s1 7-hydroxy-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 416.11 44257572 BXGC0030877 n.a C28H46O INDVLXYUCBVVKW-BWIHKXGPSA-N O[C@H]1CC[C@]2(C(=CC[C@H]3[C@@H]2CC[C@]2([C@@H]3CC[C@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24+,25-,26+,27+,28-/m1/s1 398.35 BXGC0030878 Stigmasta-5-ene-3beta-ol myristate C43H76O2 PIVUWTLAYBXIIY-KPJYKWHRSA-N CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C InChI=1S/C43H76O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-41(44)45-36-27-29-42(6)35(31-36)23-24-37-39-26-25-38(43(39,7)30-28-40(37)42)33(5)21-22-34(9-2)32(3)4/h23,32-34,36-40H,8-22,24-31H2,1-7H3/t33-,34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate 624.58 13828705 BXGC0030879 Mesodihydroguaiaretic Acid C20H26O4 ADFOLUXMYYCTRR-OKILXGFUSA-N COc1cc(ccc1O)C[C@H]([C@H](Cc1ccc(c(c1)OC)O)C)C InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+ 4-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol 330.18 476856 CHEMBL430464 BXGC0030880 6-Methylquinizarin C15H10O4 JKVKLDWULQJCIS-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)c1c(C2=O)c(O)ccc1O InChI=1S/C15H10O4/c1-7-2-3-8-9(6-7)15(19)13-11(17)5-4-10(16)12(13)14(8)18/h2-6,16-17H,1H3 1,4-dihydroxy-6-methylanthracene-9,10-dione 254.06 11230545 BXGC0030881 selenocystine C6H12N2O4Se2 JULROCUWKLNBSN-UHFFFAOYSA-N NC(C(=O)O)C[Se][Se]CC(C(=O)O)N InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)diselanyl]propanoate 335.91 15104 BXGC0030882 Henrilabdane C C20H30O4 COZNAXBZFKROPK-OEAZPXKUSA-N OC/C=C(/C(=O)C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)\C InChI=1S/C20H30O4/c1-13-6-7-17-19(3,9-5-10-20(17,4)18(23)24)15(13)12-16(22)14(2)8-11-21/h8,15,17,21H,1,5-7,9-12H2,2-4H3,(H,23,24)/b14-8+/t15-,17+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methyl-2-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 334.21 101840063 CHEMBL4085764 BXGC0030883 n.a C28H42O10 AWJFBPORZBIYSD-KZJYFYHDSA-N OC[C@]12CC[C@@H](C[C@@H]1CC[C@H]1[C@H]2[C@@H](O)C[C@@H]2[C@]1(O)CC[C@@H]2C1=CCOC1=O)O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H42O10/c1-13-22(31)23(32)24(33)26(37-13)38-15-4-7-27(12-29)14(10-15)2-3-18-21(27)20(30)11-19-16(5-8-28(18,19)35)17-6-9-36-25(17)34/h6,13-16,18-24,26,29-33,35H,2-5,7-12H2,1H3/t13-,14-,15-,16+,18-,19-,20-,21-,22+,23+,24-,26+,27+,28-/m0/s1 538.28 BXGC0030884 Kurchiphyllamine C22H35NO2 BKSZWYDLWWBRIR-UOONMZRISA-N CCC1C(=O)CC2[C@]1(C)CCC1C2CC=C2C1(C)CC(O)C(C2)NC InChI=1S/C22H35NO2/c1-5-15-19(24)11-17-14-7-6-13-10-18(23-4)20(25)12-22(13,3)16(14)8-9-21(15,17)2/h6,14-18,20,23,25H,5,7-12H2,1-4H3/t14?,15?,16?,17?,18?,20?,21-,22?/m1/s1 (13S)-17-ethyl-2-hydroxy-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one 345.27 5318887 BXGC0030885 Cyclohexene, 4-methyl-1-(1-methylethenyl)-, (S)- C10H16 AJSJXSBFZDIRIS-SECBINFHSA-N C[C@H]1CCC(=CC1)C(=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,9H,1,4-5,7H2,2-3H3/t9-/m1/s1 (4S)-4-methyl-1-prop-1-en-2-ylcyclohexene 136.13 71386448 BXGC0030886 n.a C75H52O49 CTXDBFGLXYJPHA-MCIBRZOLSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c4C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]5O[C@@H]([C@H](OC(=O)c6c(Oc(c4)c(c3O)O)c(O)c(c(c6)O)O)[C@H]([C@@H]5OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O) InChI=1S/C75H52O49/c76-23-1-14(2-24(77)40(23)84)66(102)121-61-59-34-12-112-68(104)17-10-32(47(91)50(94)37(17)36-16(70(106)119-59)5-27(80)42(86)49(36)93)115-57-21(7-29(82)44(88)54(57)98)72(108)124-64-62(122-67(103)15-3-25(78)41(85)26(79)4-15)60-35(118-75(6 1736.16 BXGC0030887 n.a C29H48O MCWVPSBQQXUCTB-YMXWHZCSSA-N C/C=C(/C(C)C)\CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7+/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1 412.37 BXGC0030888 12-Oxoarundoin C31H50O2 BMSSSZNCSVGIIS-DWEITNOUSA-N CO[C@H]1CC[C@]2(C(C1(C)C)CCC1C2=CC(=O)C2([C@]1(C)CCC1([C@H]2CCC1C(C)C)C)C)C InChI=1S/C31H50O2/c1-19(2)20-10-13-24-29(20,6)16-17-30(7)21-11-12-23-27(3,4)26(33-9)14-15-28(23,5)22(21)18-25(32)31(24,30)8/h18-21,23-24,26H,10-17H2,1-9H3/t20?,21?,23?,24-,26+,28-,29?,30-,31?/m1/s1 (5aR,9S,11aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-13-one 454.38 5320321 BXGC0030889 Fluoranthene-d10 C16H10 GVEPBJHOBDJJJI-LHNTUAQVSA-N c1([2H])c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c(c3c1c2c([2H])c(c3[2H])[2H])[2H] InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D 1,2,3,4,5,6,7,8,9,10-decadeuteriofluoranthene 202.08 185309 BXGC0030890 Galangin 5,7-dimethyl ether C17H14O5 CPYJUQBXJXCLAY-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)O)c1ccccc1 InChI=1S/C17H14O5/c1-20-11-8-12(21-2)14-13(9-11)22-17(16(19)15(14)18)10-6-4-3-5-7-10/h3-9,19H,1-2H3 3-hydroxy-5,7-dimethoxy-2-phenylchromen-4-one 298.08 14606540 BXGC0030891 aceroside VIII C30H42O12 JLMGCBFIPZDHLZ-RMVWXMGCSA-N OC[C@]1(O)CO[C@H]([C@H]1O)OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23-,24-,25+,26-,27-,28-,29-,30+/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 594.27 46889081 CHEMBL1087449 BXGC0030892 antiquol c C30H48O ZBFPGLKEWSMWSG-ZMBNEQANSA-N CC(=CCC[C@H](C1CC[C@]2([C@@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,15,21-22,25-26,31H,9,11,13-14,16-19H2,1-8H3/t21-,22?,25+,26+,28-,29+,30-/m1/s1 (3S,5R,10S,13S,14S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol 424.37 50990065 BXGC0030893 n.a C24H32O8 HPYXDZBUORPUPP-BFXOZWNASA-N C=C[C@]1(C)C[C@H](O)[C@@H]2[C@](C1=O)(O)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)C=C(OC(=O)C)C(=O)C1(C)C InChI=1S/C24H32O8/c1-8-22(6)10-14(27)18-23(7)11-15(31-12(2)25)19(28)21(4,5)16(23)9-17(32-13(3)26)24(18,30)20(22)29/h8,11,14,16-18,27,30H,1,9-10H2,2-7H3/t14-,16+,17-,18-,22+,23+,24+/m0/s1 448.21 BXGC0030894 Epoxylathyrol C20H30O5 VEFQDSXSELSHMX-HMZDNQSVSA-N C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](O)[C@@]1(CC[C@H]3[C@@H](/C=C(\C2=O)/C)C3(C)C)CO1)O InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7-/t11-,12-,13+,14+,15-,17-,19+,20+/m0/s1 350.21 56841080 BXGC0030895 n.a C30H48O3 VJTZKDXTRQJBLI-FPXHUTALSA-N CC(=C[C@@H]1O[C@@H]2C[C@@]3([C@]([C@H]2[C@@H]([C@H]1O)C)(C)CCC1=C3CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C InChI=1S/C30H48O3/c1-17(2)15-21-26(32)18(3)25-22(33-21)16-30(8)20-9-10-23-27(4,5)24(31)12-13-28(23,6)19(20)11-14-29(25,30)7/h15,18,21-26,31-32H,9-14,16H2,1-8H3/t18-,21-,22+,23+,24+,25-,26+,28+,29+,30-/m0/s1 456.36 BXGC0030896 2,3,9,10-Tetramethoxy-11-hydroxy-5,6,8,13aalpha-tetrahydro-13H-dibenzo[a,g]quinolizine-8-one C21H23NO6 DIVIAERXGKYILW-AWEZNQCLSA-N COc1cc2c(cc1OC)CCN1[C@H]2Cc2cc(O)c(c(c2C1=O)OC)OC InChI=1S/C21H23NO6/c1-25-16-9-11-5-6-22-14(13(11)10-17(16)26-2)7-12-8-15(23)19(27-3)20(28-4)18(12)21(22)24/h8-10,14,23H,5-7H2,1-4H3/t14-/m0/s1 (13aS)-11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one 385.15 46879820 CHEMBL1080838 BXGC0030897 Cheilanthifoline C19H19NO4 FVXCQULKSPVRPK-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1O)Cc1c(C3)c2OCOc2cc1 InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3 325.13 5117621 CHEMBL1209678 BXGC0030898 Schizonol C10H16O2 SNBPZAIQWQXUCR-SSDOTTSWSA-N C[C@@H]1CC=C(C(=O)C1)C(O)(C)C InChI=1S/C10H16O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h5,7,12H,4,6H2,1-3H3/t7-/m1/s1 (5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one 168.12 11062797 BXGC0030899 1-O-Acetylbulbisine C19H23NO6 UTIPPRKETJBQNW-UAFONNFLSA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3CC[C@@H]([C@@H]4OC(=O)C)O InChI=1S/C19H23NO6/c1-10(21)26-18-13(22)3-4-15-19(18)5-6-20(15)8-11-12(19)7-14-17(16(11)23-2)25-9-24-14/h7,13,15,18,22H,3-6,8-9H2,1-2H3/t13-,15+,18-,19-/m0/s1 361.15 70698017 BXGC0030900 Paeonoside C20H28O12 IRLNKOAURQPXIQ-LTRJMQNCSA-N COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C InChI=1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1 1-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone 460.16 46883331 50310720 CHEMBL1079882 BXGC0030901 Morphine C17H19NO3 BQJCRHHNABKAKU-KBQPJGBKSA-N O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 285.14 5288826 DB00295 MOI 50000092 CHEMBL70 BXGC0030902 Pteryxin C21H22O7 LYUZYPKZQDYMEE-JZWAJAMXSA-N C/C=C(\C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C)(C)C)/C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1 [(9S,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate 386.14 5434471 BXGC0030903 n.a C29H36O16 PZTVNHKDWVHORF-HDKCILJWSA-N OC[C@H]1O[C@@H](OC[C@@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)28(42-12)45-27-25(40)26(44-21(36)7-3-13-2-5-15(31)17(33)8-13)20(10-30)43-29(27)41-11-19(35)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/t12-,19-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1 640.2 BXGC0030904 Goniothalamicin C35H64O7 NBVJDUCRUAUMAA-SWXNGZDQSA-N CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-14-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33-,34+/m0/s1 (2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5S)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one 596.47 10722235 CHEMBL448532 BXGC0030905 n.a C16H18O6 XSFAYPJLJAJJPJ-VIFPVBQESA-N CCC[C@@H](Cc1cc(=O)c2c(o1)cc(cc2C(=O)O)OC)O InChI=1S/C16H18O6/c1-3-4-9(17)5-11-7-13(18)15-12(16(19)20)6-10(21-2)8-14(15)22-11/h6-9,17H,3-5H2,1-2H3,(H,19,20)/t9-/m0/s1 306.11 BXGC0030906 (Z)-1-ethoxy-4-methylpent-2-ene C8H16O XLTXOKDODGBUDF-WAYWQWQTSA-N CCOC/C=C\C(C)C InChI=1S/C8H16O/c1-4-9-7-5-6-8(2)3/h5-6,8H,4,7H2,1-3H3/b6-5- (Z)-1-ethoxy-4-methylpent-2-ene 128.12 5365079 BXGC0030907 n.a C48H74O18 CJVPRZQJGYYVBZ-QCPZOFJOSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)c1ccoc1C InChI=1S/C48H74O18/c1-22-28(13-15-58-22)47(5)14-12-29-27(45(47)54)11-10-26-16-31(30(50)20-48(26,29)6)62-36-17-32(55-7)42(23(2)59-36)64-37-18-33(56-8)43(24(3)60-37)65-38-19-34(57-9)44(25(4)61-38)66-46-41(53)40(52)39(51)35(21-49)63-46/h10,13,15,23-25,27,29- 938.49 BXGC0030908 20R,21-Epoxyresibufogenin C24H32O5 JZDMFDWKCWMAMI-LXXIVLROSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2[C@@]12C=CC(=O)O[C@H]2O1)C)C InChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3/t13-,14+,15+,16-,17+,18-,20+,21+,22-,23-,24-/m1/s1 400.22 10092398 CHEMBL521034 BXGC0030909 2,2-Dimethyl-5-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-7-hydroxy-8-acetyl-2H-1-benzopyran C23H30O4 DPMHJMPSIKBEBR-LFIBNONCSA-N C/C(=C\COc1cc(O)c(c2c1C=CC(O2)(C)C)C(=O)C)/CCC=C(C)C InChI=1S/C23H30O4/c1-15(2)8-7-9-16(3)11-13-26-20-14-19(25)21(17(4)24)22-18(20)10-12-23(5,6)27-22/h8,10-12,14,25H,7,9,13H2,1-6H3/b16-11+ 1-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-2,2-dimethylchromen-8-yl]ethanone 370.21 44448140 CHEMBL256129 BXGC0030910 FT-0689304 C45H73NO15 MBWUSSKCCUMJHO-KBNWSYQKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H 867.5 131708232 BXGC0030911 n.a C31H20O10 DXLYPCUOSGSZGY-UHFFFAOYSA-N COc1cc(ccc1Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C31H20O10/c1-38-27-8-16(26-14-23(37)31-21(35)10-18(33)12-29(31)41-26)4-7-24(27)39-19-5-2-15(3-6-19)25-13-22(36)30-20(34)9-17(32)11-28(30)40-25/h2-14,32-35H,1H3 2-[4-[4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one 552.11 21574502 BXGC0030912 Pabularin B C28H30O13 BDLJCFOGDWQORY-CLASKDJUSA-N OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@@H]([C@H]([C@@H]1O)O)OC(C(COc1c2ccoc2cc2c1ccc(=O)o2)O)(C)C InChI=1S/C28H30O13/c1-13-24(16(30)7-9-35-13)40-27-26(23(34)22(33)19(11-29)39-27)41-28(2,3)20(31)12-37-25-14-4-5-21(32)38-18(14)10-17-15(25)6-8-36-17/h4-10,19-20,22-23,26-27,29,31,33-34H,11-12H2,1-3H3/t19-,20?,22-,23+,26-,27+/m1/s1 4-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methyl-4-oxopyran-3-yl)oxyoxan-3-yl]oxy-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one 574.17 10886325 BXGC0030913 kansuinin B C38H42O14 JFOILMZFESGPDU-GXRLDEOZSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](O)C(=O)C([C@H]3[C@H]([C@@H](C(=O)[C@]2([C@H]([C@@]1(C)O)O)OC(=O)C)C)O3)(C)C InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+, 722.26 442050 CHEMBL3813747 BXGC0030914 Guangsangon K C35H30O11 XFBBWTUEALDZHM-IZJPYPARSA-N Oc1ccc(c(c1)O)[C@H]1CC(=C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1c(O)ccc(c1O)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O)C InChI=1S/C35H30O11/c1-15-10-23(19-5-2-16(36)12-26(19)40)29(31(42)20-6-3-17(37)13-27(20)41)24(11-15)30-25(39)9-8-22(32(30)43)35-34(45)33(44)21-7-4-18(38)14-28(21)46-35/h2-9,11-14,23-24,29,34-41,43,45H,10H2,1H3/t23-,24-,29-,34+,35-/m1/s1 (2R,3R)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one 626.18 11365616 BXGC0030915 Chelilutine C22H20NO5 MFHSASJJLSOHPD-UHFFFAOYSA-N COc1cc2cc3OCOc3cc2c2c1c1ccc(c(c1c[n+]2C)OC)OC InChI=1S/C22H20NO5/c1-23-10-15-13(5-6-16(24-2)22(15)26-4)20-19(25-3)8-12-7-17-18(28-11-27-17)9-14(12)21(20)23/h5-10H,11H2,1-4H3/q+1 1,2,5-trimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium 378.13 5315816 BXGC0030916 15beta-Hydroxysoladulcidine C27H45NO3 FBBNBCYJERUAGT-VCUHZSQTSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,27-/m1/s1 431.34 102093831 BXGC0030917 n.a C40H54O25 UMOXPJPZSZQMQB-ZLYNHCMQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C=Cc3ccc(c(c3)O)O)[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@H]([C@@H]2O[C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H54O25/c41-11-22-27(50)29(52)32(55)37(60-22)59-14-24-34(63-25(48)6-3-15-1-4-17(43)19(45)9-15)35(64-39-33(56)30(53)28(51)23(12-42)61-39)36(65-38-31(54)26(49)21(47)13-58-38)40(62-24)57-8-7-16-2-5-18(44)20(46)10-16/h1-6,9-10,21-24,26-47,49-56H,7- 934.3 BXGC0030918 n.a C34H26O22 OBPRCJGQRWSUMY-RBQLCBAQSA-N O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)40)30(48)53-17-4-9(3-14(37)22(17)41)31(49)56-34-28(47)29-25(44)18(54-34)7-52-32(50)10-5-15(38)23(42)26(45)19(10)20-11(33(51)55-29)6-16(39)24(43)27(20)46/h1-6,18,25,28-29,34-47H,7H2/t18-,25-,28-,29+,34+/m1/s1 786.09 BXGC0030919 n.a C19H16O7 WBICYHCOBLVBMM-UGZDLDLSSA-N O[C@H]1Cc2cc3C(=O)c4cc(O)cc(c4C(=O)c3c(c2[C@@](C1)(C)O)O)O InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3/t9-,19-/m0/s1 356.09 BXGC0030920 n.a C30H26O10 BSYSLLOYYVSZSS-WMWJFWTLSA-N C[C@@H]([C@H]1C=C[C@@]2(O1)Oc1c(O2)c(c2ccc(cc2)O)c2c(c1c1ccc(cc1)O)O[C@]1(O2)C=C[C@@H](O1)[C@@H](O)C)O InChI=1S/C30H26O10/c1-15(31)21-11-13-29(35-21)37-25-23(17-3-7-19(33)8-4-17)27-28(40-30(39-27)14-12-22(36-30)16(2)32)24(26(25)38-29)18-5-9-20(34)10-6-18/h3-16,21-22,31-34H,1-2H3/t15-,16-,21+,22+,29-,30+/m0/s1 546.15 BXGC0030921 2',4'-dihydroxy-3'-methoxychalcone C16H14O4 RMVZCGQXCSTLFG-UHFFFAOYSA-N COc1c(O)ccc(c1O)C(=O)C=Cc1ccccc1 InChI=1S/C16H14O4/c1-20-16-14(18)10-8-12(15(16)19)13(17)9-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3 1-(2,4-dihydroxy-3-methoxyphenyl)-3-phenylprop-2-en-1-one 270.09 71407261 BXGC0030922 Antiarol C9H12O4 VTCDZPUMZAZMSB-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)O InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3 3,4,5-trimethoxyphenol 184.07 69505 CHEMBL1319047 BXGC0030923 Aristolene epoxide C15H24O WDIRTEJWYGLLSB-UHFFFAOYSA-N CC1CCCC23C1(C)C1C(C1(C)C)CC3O2 InChI=1S/C15H24O/c1-9-6-5-7-15-11(16-15)8-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3 220.18 535269 BXGC0030924 Oxyresveratrol 3-O-glucoside C20H22O9 GGQVPULXXVQLRT-CUYWLFDKSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3O)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-14-6-10(5-13(23)7-14)1-2-11-3-4-12(22)8-15(11)24/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 406.13 6475174 BXGC0030925 Sinapic acid O-glucoside C17H22O10 KKLWTTVTWMTNBP-KYXYLJOWSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1 (E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 386.12 5280550 CHEMBL3916405 BXGC0030926 2'-Hydroxymollugin C17H16O5 MCOTTYOKTYHERV-UHFFFAOYSA-N COC(=O)c1c2C=C(O)C(Oc2c2c(c1O)cccc2)(C)C InChI=1S/C17H16O5/c1-17(2)12(18)8-11-13(16(20)21-3)14(19)9-6-4-5-7-10(9)15(11)22-17/h4-8,18-19H,1-3H3 methyl 3,6-dihydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate 300.1 46187192 BXGC0030927 Gleditsia saponin C C94H148O43 SPFLAGMYUISNQO-MGBRJGJPSA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)O[C@H]1[C@@H](OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@H](OC[C@H]2O[C@@H](OC(=O)C34CCC(CC4C4=CCC5[C@@]([C@@]4(C[C@H]3O)C)(C)CCC3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)132-75-72(131-77(116)43(33-95)20-18-26-90(11,119)16-2)56(101)41(4)126-84(75)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-die 1964.94 6475388 BXGC0030928 Avicennol C20H22O5 AXYRILDCSATJFU-CSKARUKUSA-N COc1c2C=CC(Oc2c2c(c1/C=C/C(O)(C)C)oc(=O)cc2)(C)C InChI=1S/C20H22O5/c1-19(2,22)10-8-13-16(23-5)14-9-11-20(3,4)25-18(14)12-6-7-15(21)24-17(12)13/h6-11,22H,1-5H3/b10-8+ 6-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one 342.15 15118768 50379307 CHEMBL258230 BXGC0030929 n.a C21H20O5 CVMUWVCGBFJJFI-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2c(c1C(=O)C=Cc1ccc(cc1)O)O InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3 1-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 352.13 25201682 BXGC0030930 n.a C14H10O5 GVZIWSSFZNAGTN-CQSZACIVSA-N O=Cc1ccc2c(c1)O[C@@H](O2)c1ccc(c(c1)O)O InChI=1S/C14H10O5/c15-7-8-1-4-12-13(5-8)19-14(18-12)9-2-3-10(16)11(17)6-9/h1-7,14,16-17H/t14-/m1/s1 258.05 BXGC0030931 n.a C35H55NO8 HVBLJFJOQGJVJC-DYVGYVMXSA-N OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]([C@@H]3[C@@H](C3=NC[C@H](CC3)C)C)OC(=O)C)C)C2)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H55NO8/c1-18-6-9-26(36-16-18)19(2)29-27(42-20(3)38)15-25-23-8-7-21-14-22(10-12-34(21,4)24(23)11-13-35(25,29)5)43-33-32(41)31(40)30(39)28(17-37)44-33/h7,18-19,22-25,27-33,37,39-41H,6,8-17H2,1-5H3/t18-,19+,22-,23+,24-,25-,27+,28+,29-,30+,31-,32- 617.39 BXGC0030932 n.a C18H18O7 QSPXRVDTGKRUHN-JVFFANRSSA-N O=Cc1c2[C@@H](C)[C@@H]3O[C@@H]3[C@@H](c2c(c2c1c(COC(=O)C)co2)OC)O InChI=1S/C18H18O7/c1-7-11-10(4-19)12-9(5-23-8(2)20)6-24-17(12)16(22-3)13(11)14(21)18-15(7)25-18/h4,6-7,14-15,18,21H,5H2,1-3H3/t7-,14-,15+,18-/m1/s1 346.11 16099566 BXGC0030933 (S)-3-cyclohexene-1-methanol C7H12O VEIYJWQZNGASMA-SSDOTTSWSA-N OC[C@H]1CCC=CC1 InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2/t7-/m1/s1 [(1S)-cyclohex-3-en-1-yl]methanol 112.09 12299191 BXGC0030934 buddlejasaponin Ia C55H92O23 MFQPZHHPPZZFRD-OZOLABOMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3[C@H](OC)C=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@ InChI=1S/C55H92O23/c1-23-33(61)36(64)39(67)46(71-23)76-42-29(20-57)74-48(41(69)38(42)66)77-43-34(62)24(2)72-49(44(43)78-47-40(68)37(65)35(63)28(19-56)73-47)75-32-11-12-51(5)30(52(32,6)21-58)10-13-53(7)45(51)27(70-9)16-25-26-17-50(3,4)14-15-55(26,22-59)31( (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydrox 1120.6 54585758 CHEMBL1779149 BXGC0030935 oxalyldiaminopropionic acid C5H8N2O5 NEEQFPMRODQIKX-REOHCLBHSA-N N[C@H](C(=O)O)CNC(=O)C(=O)O InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 (2S)-2-amino-3-(oxaloamino)propanoic acid 176.04 440259 BXGC0030936 5-METHYL-2-HEPTANOL C8H18O FYMBAYNKBWGEIK-UHFFFAOYSA-N CCC(CCC(O)C)C InChI=1S/C8H18O/c1-4-7(2)5-6-8(3)9/h7-9H,4-6H2,1-3H3 5-methylheptan-2-ol 130.14 41143 BXGC0030937 linderoxide C16H20O2 KZNQSIGXNNTADH-UZMCECQYSA-N COCc1coc2c1C[C@H]1C(=C)[C@@H]3[C@H]([C@@]1(C2)C)C3 InChI=1S/C16H20O2/c1-9-11-4-14(11)16(2)6-15-12(5-13(9)16)10(7-17-3)8-18-15/h8,11,13-14H,1,4-7H2,2-3H3/t11-,13+,14-,16-/m1/s1 244.15 12311268 BXGC0030938 4-Oxo-beta-ionone C13H18O2 OBHGOXFSRVNKBS-AATRIKPKSA-N CC(=O)/C=C/C1=C(C)C(=O)CCC1(C)C InChI=1S/C13H18O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6H,7-8H2,1-4H3/b6-5+ 2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one 206.13 5363876 BXGC0030939 Sibiricinone C C21H32O6 UEHATVMLPFUSJH-GSWHXBPJSA-N COC1OC(=O)C(=C1)CC[C@@]1(O)[C@H](C)C(=O)[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)O InChI=1S/C21H32O6/c1-12-15(22)16(23)17-19(2,3)8-6-9-20(17,4)21(12,25)10-7-13-11-14(26-5)27-18(13)24/h11-12,14,16-17,23,25H,6-10H2,1-5H3/t12-,14?,16-,17+,20+,21-/m1/s1 4-[2-[(1R,2S,4S,4aS,8aS)-1,4-dihydroxy-2,5,5,8a-tetramethyl-3-oxo-2,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one 380.22 21578058 BXGC0030940 3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside C36H58O9 OZXWCKDLDCHGLN-ZNUSNMFFSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O)[C@@H]3[C@H]([C@@H](C[C@@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-18-16-25(39)36(31(43)45-30-29(42)28(41)27(40)21(17-37)44-30)15-14-34(6)20(26(36)19(18)2)8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,34)7/h8,18-19,21-30,37-42H,9-17H2,1-7H3/t18-,19+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30+,33+,34-, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 634.41 52950912 BXGC0030941 n.a C15H23BrO APALGGYWOOAWLG-KCQAQPDRSA-N CC1=CC[C@@]2(CC1)C(=C)C[C@@H]([C@@H](C2(C)C)Br)O InChI=1S/C15H23BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5,12-13,17H,2,6-9H2,1,3-4H3/t12-,13-,15+/m0/s1 (3S,4R,6S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol 298.09 23426376 BXGC0030942 menthylbenzoat C17H24O2 TTYVYRHNIVBWCB-UHFFFAOYSA-N CC1CCC(C(C1)OC(=O)c1ccccc1)C(C)C InChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3 (5-methyl-2-propan-2-ylcyclohexyl) benzoate 260.18 93868 BXGC0030943 Daphylloside C19H26O12 YSOBQIMODQOGKQ-HOZAMIDDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H26O12/c1-7(21)28-5-8-3-10(22)13-9(17(26)27-2)6-29-18(12(8)13)31-19-16(25)15(24)14(23)11(4-20)30-19/h3,6,10-16,18-20,22-25H,4-5H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,18-,19-/m0/s1 methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 446.14 21602024 CHEMBL3937733 BXGC0030944 (-)-Illicinone A C15H18O3 TYDFLFGNHKORKL-OAHLLOKOSA-N C=CCC1=C[C@]2(OCOC2=CC1=O)CC=C(C)C InChI=1S/C15H18O3/c1-4-5-12-9-15(7-6-11(2)3)14(8-13(12)16)17-10-18-15/h4,6,8-9H,1,5,7,10H2,2-3H3/t15-/m1/s1 (7aR)-7a-(3-methylbut-2-enyl)-6-prop-2-enyl-1,3-benzodioxol-5-one 246.13 16721104 BXGC0030945 Nonadiene C9H16 CLNYHERYALISIR-UHFFFAOYSA-N CCCCCC=CC=C InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3,5,7H,1,4,6,8-9H2,2H3 nona-1,3-diene 124.13 41971 BXGC0030946 Abruquinone B C20H22O8 TZOHVRDKXUMVIU-LLVKDONJSA-N COC1=C(OC)C(=O)C=C(C1=O)[C@H]1COc2c(C1)cc(c(c2OC)OC)OC InChI=1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3/t11-/m1/s1 2,3-dimethoxy-5-[(3S)-6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl]cyclohexa-2,5-diene-1,4-dione 390.13 3009614 CHEMBL1172215 BXGC0030947 Phyllofenone D C26H38O2 YYYDEEUGLXOKML-ZWSLWUGUSA-N O=C1C=C[C@H]2C1=CC[C@@H]1[C@]2(C)[C@@H](O)C[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C26H38O2/c1-23(2)12-6-13-24(3)19(23)11-14-25(4)20-10-7-16-17(8-9-18(16)27)26(20,5)22(28)15-21(24)25/h7-9,17,19-22,28H,6,10-15H2,1-5H3/t17-,19-,20-,21+,22-,24-,25-,26+/m0/s1 (5aS,5bR,7aS,11aS,11bR,13S,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydrocyclopenta[a]chrysen-3-one 382.29 42632550 BXGC0030948 pyriculol C14H16O4 YUQDGJSYYKKISE-COOXUBAGSA-N C/C=C/[C@@H]([C@@H](/C=C/c1cccc(c1C=O)O)O)O InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1 2-[(1E,3R,4S,5E)-3,4-dihydroxyhepta-1,5-dienyl]-6-hydroxybenzaldehyde 248.1 13873378 BXGC0030949 15beta-O-benzoyl-5alpha-hydroxyisolathyrol C27H34O5 LIXVTMWBYCIOIH-MMJPDQHMSA-N C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](O)/C(=C\C[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)/C)OC(=O)c1ccccc1 InChI=1S/C27H34O5/c1-15-11-12-19-20(26(19,4)5)13-16(2)24(30)27(14-17(3)23(29)21(27)22(15)28)32-25(31)18-9-7-6-8-10-18/h6-11,13,17,19-23,28-29H,12,14H2,1-5H3/b15-11-,16-13+/t17-,19-,20+,21-,22+,23-,27+/m0/s1 438.24 56662948 CHEMBL1801787 BXGC0030950 VELATUMIN C15H20O5 LVMASFUXMANZSS-HTJAIIGDSA-N OCc1coc2c1[C@@H](O)[C@]1([C@H](C2=O)C[C@@H](C[C@@H]1C)O)C InChI=1S/C15H20O5/c1-7-3-9(17)4-10-12(18)13-11(8(5-16)6-20-13)14(19)15(7,10)2/h6-7,9-10,14,16-17,19H,3-5H2,1-2H3/t7-,9+,10-,14+,15+/m0/s1 (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one 280.13 53466549 CHEMBL1813463 BXGC0030951 n.a C37H44O9 IRAKBSCHVXSNBS-HIFSTXKISA-N CCCC=CC=CC=C[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OCc1ccccc1 InChI=1S/C37H44O9/c1-6-7-8-9-10-11-15-18-34-44-31-27-30-33(21-38,43-30)32(40)35(41)26(19-23(4)28(35)39)37(27,46-34)24(5)29(36(31,45-34)22(2)3)42-20-25-16-13-12-14-17-25/h8-19,24,26-27,29-32,38,40-41H,2,6-7,20-21H2,1,3-5H3/t24-,26-,27+,29-,30+,31-,32-,33+, 632.3 BXGC0030952 Subspicatin K C20H28O4 FKNIRWOLOYSZSG-LBUBGVBDSA-N C/C=C(\C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@H]1C[C@H]1OC(=O)C(=C1C2)C)C)C)/C InChI=1S/C20H28O4/c1-6-11(2)18(21)23-16-8-7-12(3)20(5)10-14-13(4)19(22)24-17(14)9-15(16)20/h6,12,15-17H,7-10H2,1-5H3/b11-6-/t12-,15-,16+,17+,20+/m0/s1 [(4aR,5S,8R,8aR,9aR)-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate 332.2 101548940 BXGC0030953 4-Methoxy-1,2-benzodioxole C8H8O3 SMUNJBNGTHEKIO-UHFFFAOYSA-N COc1cccc2c1COO2 InChI=1S/C8H8O3/c1-9-7-3-2-4-8-6(7)5-10-11-8/h2-4H,5H2,1H3 4-methoxy-3H-1,2-benzodioxole 152.05 5319407 BXGC0030954 roemerine C18H17NO2 JCTYWRARKVGOBK-CQSZACIVSA-N CN1CCc2c3[C@H]1Cc1ccccc1c3c1c(c2)OCO1 InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1 279.13 119204 50306886 CHEMBL483825 BXGC0030955 HEPTANOIC ACID, C10H16O3 AWQSAIIDOMEEOD-UHFFFAOYSA-N CC(=O)CCC1CC(=O)OC1(C)C InChI=1S/C10H16O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h8H,4-6H2,1-3H3 5,5-dimethyl-4-(3-oxobutyl)oxolan-2-one 184.11 138243 BXGC0030956 1,8-Octanediol C8H18O2 OEIJHBUUFURJLI-UHFFFAOYSA-N OCCCCCCCCO InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2 octane-1,8-diol 146.13 69420 ODI BXGC0030957 secoxyloganin C17H24O11 MQLSOVRLZHTATK-PEYNGXJCSA-N C=C[C@H]1[C@@H](OC=C([C@H]1CC(=O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7-,8+,10-,12-,13+,14-,16+,17+/m1/s1 2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid 404.13 162868 BXGC0030958 Selina-4,11-dien-14-al C15H22O VNYQZKHAWVXJCR-IUODEOHRSA-N O=CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(=C)C InChI=1S/C15H22O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h10,12H,1,4-9H2,2-3H3/t12-,15-/m1/s1 (4aR,7R)-4a-methyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde 218.17 6431309 BXGC0030959 Salvilenone C20H20O2 WDBJFWOOWQREKA-UHFFFAOYSA-N CC(C1=C2OC(c3c2c2c(C1=O)ccc(c2cc3)C)(C)C)C InChI=1S/C20H20O2/c1-10(2)15-18(21)13-7-6-11(3)12-8-9-14-17(16(12)13)19(15)22-20(14,4)5/h6-10H,1-5H3 292.15 389885 CHEMBL1997332 BXGC0030960 n.a C22H32O4 ALHFWFVPZTXDOE-DCBGGEIISA-N CC(=O)O[C@@H]1C[C@H]2[C@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C InChI=1S/C22H32O4/c1-13-15-7-10-25-18(15)12-17-16(13)11-19(26-14(2)23)22(24)20(3,4)8-6-9-21(17,22)5/h7,10,13,16-17,19,24H,6,8-9,11-12H2,1-5H3/t13-,16+,17+,19-,21-,22-/m1/s1 360.23 BXGC0030961 N-ethylglycine C4H9NO2 YPIGGYHFMKJNKV-UHFFFAOYSA-N CCNCC(=O)O InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) 2-(ethylazaniumyl)acetate 103.06 316542 2JC CHEMBL4228385 BXGC0030962 3''-O-methylcrenatoside C30H36O15 UJSFZPXZSSCWGS-BRLAKEAASA-N OC[C@H]1O[C@H]2OC[C@@H](O[C@@H]2[C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H36O15/c1-13-23(36)24(37)25(38)29(41-13)45-27-26(44-22(35)8-4-14-3-6-17(33)19(9-14)39-2)20(11-31)43-30-28(27)42-21(12-40-30)15-5-7-16(32)18(34)10-15/h3-10,13,20-21,23-34,36-38H,11-12H2,1-2H3/b8-4+/t13-,20+,21+,23-,24+,25+,26+,27-,28+,29-,30+/m [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 636.21 10326741 CHEMBL502701 BXGC0030963 Oxalic acid, isohexyl 2-phenylethyl ester C16H22O4 HARNZMAPUBTFBD-UHFFFAOYSA-N CC(CCCOC(=O)C(=O)OCCc1ccccc1)C InChI=1S/C16H22O4/c1-13(2)7-6-11-19-15(17)16(18)20-12-10-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) oxalate 278.15 6421909 BXGC0030964 8-methoxydehydroiso-alpha-lapachone C16H14O4 NEIDBWCPHCENLG-GFCCVEGCSA-N COc1cccc2c1C(=O)C1=C(C2=O)C[C@@H](O1)C(=C)C InChI=1S/C16H14O4/c1-8(2)12-7-10-14(17)9-5-4-6-11(19-3)13(9)15(18)16(10)20-12/h4-6,12H,1,7H2,2-3H3/t12-/m1/s1 (2R)-8-methoxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione 270.09 10516173 CHEMBL476503 BXGC0030965 Physalin C C28H30O9 OZDVKLAQLVYYJW-YVAYJOCUSA-N O=C1O[C@@H]2C[C@@](C1=C)(C)[C@H]1C34C2(C)OC(=O)C4(O)CCC2[C@H]([C@@](C1=O)(O3)O)CC=C1[C@]2(C)C(=O)C=CC1 InChI=1S/C28H30O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3/t15?,16-,18-,19+,23-,24+,25?,26?,27+,28?/m1/s1 510.19 5320540 BXGC0030966 Butylcyclobutane C8H16 RFLJRIWHBUSIOM-UHFFFAOYSA-N CCCCC1CCC1 InChI=1S/C8H16/c1-2-3-5-8-6-4-7-8/h8H,2-7H2,1H3 butylcyclobutane 112.13 544591 BXGC0030967 Altissimacoumarin D C21H26O5 GEBSUJHFARTCMC-RVDMUPIBSA-N COc1cc2ccc(=O)oc2c(c1OC/C=C(/CCC=C(C)C)\C)OC InChI=1S/C21H26O5/c1-14(2)7-6-8-15(3)11-12-25-20-17(23-4)13-16-9-10-18(22)26-19(16)21(20)24-5/h7,9-11,13H,6,8,12H2,1-5H3/b15-11+ 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6,8-dimethoxychromen-2-one 358.18 60201874 CHEMBL2071526 BXGC0030968 Salvianolic acid C C26H20O10 GCJWPRRNLSHTRY-XBXARRHUSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+ 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid 492.11 5321087 BXGC0030969 Dihydrosolidagenone C20H30O3 WXYNTLLTMHKJLZ-PAFZSHDZSA-N O=C1CC(C)C([C@@]2(C1C(C)(C)CCC2)C)(O)CCc1cocc1 InChI=1S/C20H30O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11,13-14,17,22H,5-6,8-10,12H2,1-4H3/t14?,17?,19-,20?/m0/s1 (4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one 318.22 5316740 BXGC0030970 agrimol B C37H46O12 BVLHMPZMQVWDGX-INIZCTEOSA-N CCCC(=O)c1c(O)c(Cc2c(O)c(Cc3c(O)c(C)c(c(c3O)C(=O)CCC)OC)c(c(c2O)C(=O)[C@H](CC)C)O)c(c(c1OC)C)O InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m0/s1 (2S)-1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one 682.3 194000 BXGC0030971 californine C19H17NO4 PGINMPJZCWDQNT-UHFFFAOYSA-N CN1C2Cc3c(C1Cc1c2cc2OCOc2c1)cc1c(c3)OCO1 InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3 323.12 421259 CHEMBL165903 BXGC0030972 arbutin C12H16O7 BJRNKVDFDLYUGJ-SVNGYHJRSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m0/s1 (2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol 272.09 667463 BXGC0030973 Methylophiopogonone B C19H18O5 BUTFXZVBLOLETI-UHFFFAOYSA-N COc1ccc(cc1)Cc1coc2c(c1=O)c(O)c(c(c2C)O)C InChI=1S/C19H18O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,9,20-21H,8H2,1-3H3 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylchromen-4-one 326.12 23259413 BXGC0030974 n.a C36H42O19 RLSIGPOXWGCRQQ-CKUJNYOCSA-N COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(c(c3)OC)O)OC(=O)C)COC(=O)C)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)36(17-37,54-27)55-35-32(46)31(45)30(44)26(52-35)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,2 778.23 BXGC0030975 Aknadicine C19H23NO5 KTRLYLXLXTXHPM-RBUKOAKNSA-N COC1=C(OC)[C@]23[C@](CC1=O)(CCN2)c1c(CC3)ccc(c1O)OC InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/t18-,19+/m0/s1 345.16 442156 BXGC0030976 Schisanlignone A C24H30O7 MXMZPEXVCSNTFK-CHWSQXEVSA-N COc1cc2C[C@@H](C)[C@@H](C)C(=O)c3c(c2c(c1OC)OC)c(OC)c(c(c3)OC)OC InChI=1S/C24H30O7/c1-12-9-14-10-16(26-3)21(28-5)23(30-7)18(14)19-15(20(25)13(12)2)11-17(27-4)22(29-6)24(19)31-8/h10-13H,9H2,1-8H3/t12-,13-/m1/s1 430.2 14827754 BXGC0030977 Chamaejasmenin C C33H28O10 RCENZFSDCKZBLJ-HDFRUCAHSA-N COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)OC)c1ccc(cc1)OC)O InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32-,33-/m1/s1 (2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 584.17 102351387 BXGC0030978 Cremastrine C14H25NO3 AVBKRVFZNFJQBK-FVCCEPFGSA-N CC[C@H]([C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)C InChI=1S/C14H25NO3/c1-3-10(2)13(16)14(17)18-9-11-6-8-15-7-4-5-12(11)15/h10-13,16H,3-9H2,1-2H3/t10-,11-,12+,13-/m1/s1 [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methylpentanoate 255.18 656392 50259847 CHEMBL480464 BXGC0030979 5,7,2',6'-Tetrahydroxyflavone C15H10O6 WJXXUIYFPVIHDH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1c(O)cccc1O InChI=1S/C15H10O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-6,16-19H 2-(2,6-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 286.05 5321865 BXGC0030980 (-)-beta-thujone C10H16O USMNOWBWPHYOEA-KHQFGBGNSA-N O=C1C[C@@]2([C@H]([C@H]1C)C2)C(C)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1 (1R,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one 152.12 6553876 BXGC0030981 n.a C30H48O3 MIJYXULNPSFWEK-IBSLXNBYSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23-,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.36 7061300 50041407 BXGC0030982 Trigoneoside IIIa C45H76O18 FQMSOJMRNXFKPU-GIKNKOQSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H76O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h19-42,46-56H,6-18H2,1-5H3/t19- 904.5 10533758 BXGC0030983 n.a C22H31NO5 KCSUEQGOSJTUAZ-PCLKYAQSSA-N OC(=O)/C=C/C=C/[C@H]([C@@H](C[C@@H]([C@@H](CC(=O)c1ccc(cc1)N)O)C)C)[C@@H](O)C InChI=1S/C22H31NO5/c1-14(19(16(3)24)6-4-5-7-22(27)28)12-15(2)20(25)13-21(26)17-8-10-18(23)11-9-17/h4-11,14-16,19-20,24-25H,12-13,23H2,1-3H3,(H,27,28)/b6-4+,7-5+/t14-,15+,16+,19-,20-/m1/s1 389.22 BXGC0030984 Glucoliquiritin C27H32O14 UCUBMAVPVJYHIR-OVGRPOLTSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2/t16-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 580.18 46869260 BXGC0030985 tellimagrandin I C34H26O22 XUZYVFYOPRXTRB-GBJTXXJHSA-N O=C[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-7-20(54-31(49)9-1-13(36)23(43)14(37)2-9)30(56-32(50)10-3-15(38)24(44)16(39)4-10)29-19(42)8-53-33(51)11-5-17(40)25(45)27(47)21(11)22-12(34(52)55-29)6-18(41)26(46)28(22)48/h1-7,19-20,29-30,36-48H,8H2/t19-,20+,29-,30-/m1/s1 786.09 73179 BXGC0030986 neohesperidin C28H34O15 ARGKVCXINMKCAZ-RBOYFXBKSA-N OCC1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)C([C@@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10?,17?,19?,21-,22+,23-,24+,25?,26?,27-,28+/m0/s1 7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 610.19 24211957 BXGC0030987 n.a C14H22O5 QBYSXXFQLGDNCX-DDQFFZQOSA-N C[C@H]1OC(=O)[C@H]([C@@H]1CO[C@H]1OC[C@H]([C@@H]1C)C(=O)C)C InChI=1S/C14H22O5/c1-7-12(10(4)19-13(7)16)6-18-14-8(2)11(5-17-14)9(3)15/h7-8,10-12,14H,5-6H2,1-4H3/t7-,8-,10+,11+,12-,14+/m0/s1 (3S,4R,5R)-4-[[(2S,3S,4S)-4-acetyl-3-methyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one 270.15 44605080 BXGC0030988 n.a C45H80O2 IWTJDVBNIUPPPB-UTPFDTKLSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@H]3[C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)CC)C)C)C1)C InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36+,38+,39-,40-,41-,42+,44+,45-/m1/s1 652.62 BXGC0030989 n.a C75H52O48 OJQJRQGNRYKLPV-DFKPXBEKSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]2[C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@@H]5O[C@@H]([C@H](OC(=O)c6c(Oc(c4)c(c3O)O)c(O)c(c(c6)O)O)[C@@H]([C@@H]5OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)111-14-37-60-62(120-67(103)17-5-28(80)44(88)29(81)6-17)64-75(116-37)123-71(107)21-12-35(50(94)54(98)41(21)39-19(69(105)122-64)8-31(83)46(90)52(39)96)114-58-23(10-33(85)48(92)56(58)100)73(109)121-63-61 1720.16 BXGC0030990 n.a C53H90O24 BXYLFYMKNYMCSK-WVEHWYQXSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(C/C=C/C(OO)(C)C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@ InChI=1S/C53H90O24/c1-48(2,77-68)13-9-14-53(8,76-46-42(67)38(63)36(61)28(73-46)22-70-44-40(65)33(58)25(57)21-69-44)23-10-16-52(7)32(23)24(56)18-30-50(5)15-12-31(49(3,4)29(50)11-17-51(30,52)6)74-47-43(39(64)35(60)27(20-55)72-47)75-45-41(66)37(62)34(59)26(1 1110.58 BXGC0030991 2,2-Dimethyl-6-[(R)-1-hydroxyethyl]-7,8-dimethoxy-2H-1-benzopyran C15H20O4 WLLPYKPZYOAPQI-SECBINFHSA-N COc1c(OC)c(cc2c1OC(C)(C)C=C2)[C@H](O)C InChI=1S/C15H20O4/c1-9(16)11-8-10-6-7-15(2,3)19-12(10)14(18-5)13(11)17-4/h6-9,16H,1-5H3/t9-/m1/s1 (1R)-1-(7,8-dimethoxy-2,2-dimethylchromen-6-yl)ethanol 264.14 100945948 BXGC0030992 15beta-Hydroxyklaineanone C20H28O7 KPBPYAXWPVFXQB-YREBFMARSA-N O[C@@H]1[C@H](C)[C@@H]2[C@@H](O)C(=O)O[C@H]3[C@@]2([C@H]([C@H]1O)[C@]1(C)[C@@H](C3)C(=CC(=O)[C@H]1O)C)C InChI=1S/C20H28O7/c1-7-5-10(21)17(25)19(3)9(7)6-11-20(4)12(14(23)18(26)27-11)8(2)13(22)15(24)16(19)20/h5,8-9,11-17,22-25H,6H2,1-4H3/t8-,9+,11-,12-,13-,14-,15+,16-,17-,19+,20+/m1/s1 380.18 21677660 BXGC0030993 n.a C63H102O2 CTDWCSXKZOYMNH-UHFFFAOYSA-N CCC=CCC=CCC=CCCCCCCCC(=O)OCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C)C InChI=1S/C63H102O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-51-63(64)65-53-52-62(11)50-34-49-61(10)48-33-47-60(9)46-32-45-59(8)44-31-43-58(7)42-30-41-57(6)40-29-39-56(5)38-28-37-55(4)36-27-35-54(2)3/h13-14,16-17,19-20,35,37,39,41,43,45,47,49,52H,12 890.79 BXGC0030994 n.a C29H34O7 LGLWXLYULSHSAA-YKJAXCMHSA-N CC(=O)O[C@@H](C1=C[C@@H](CC1=O)C)C(=C)[C@H](C[C@@H]1[C@@H](C1(C)C)/C=C(/C(=O)O)\C)OC(=O)c1ccccc1 InChI=1S/C29H34O7/c1-16-12-21(24(31)13-16)26(35-19(4)30)18(3)25(36-28(34)20-10-8-7-9-11-20)15-23-22(29(23,5)6)14-17(2)27(32)33/h7-12,14,16,22-23,25-26H,3,13,15H2,1-2,4-6H3,(H,32,33)/b17-14+/t16-,22-,23+,25-,26+/m0/s1 494.23 BXGC0030995 n.a C29H50O4 LGXBJXQQHGNJEP-ZAGYEJMNSA-N CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@H]1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)OC(=O)C)O)C)C InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)22-12-15-29(32)24-17-26(33-20(4)30)25-16-21(31)10-13-27(25,5)23(24)11-14-28(22,29)6/h18-19,21-26,31-32H,7-17H2,1-6H3/t19-,21+,22-,23-,24-,25-,26+,27-,28-,29-/m1/s1 462.37 BXGC0030996 2'-Hydroxy-4'-methoxy-5,6-methylenedioxy-2-phenylbenzofuran C16H12O5 ZSGMWCFFXCOFPM-UHFFFAOYSA-N COc1ccc(c(c1)O)c1oc2c(c1)cc1c(c2)OCO1 InChI=1S/C16H12O5/c1-18-10-2-3-11(12(17)6-10)14-4-9-5-15-16(20-8-19-15)7-13(9)21-14/h2-7,17H,8H2,1H3 2-furo[2,3-f][1,3]benzodioxol-6-yl-5-methoxyphenol 284.07 44260109 BXGC0030997 21-O-[2E-Hydroxymethyl-6S-Methyl-6-O-Beta-D-Quinovopyranosyl-2,7-Octadienoyl]-3-O-Beta-D-Xylopyranosyl-(Lf2)-Beta-D-Fucopyranosyl-(1F6)-Beta-D-Glucopyranosylacacic Acid 28-O-Alpha-L-Arabinofuranosyl-(Lf4)-[Beta-D-Glucopyranosyl-(Lf3)]-Alpha-L-Rhamnopyrano C86H138O43 XSYZYNNFQKBTTB-BTXWTGEUSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@ InChI=1S/C86H138O43/c1-13-82(9,129-76-64(109)55(100)48(93)32(2)115-76)20-14-15-35(26-87)70(111)122-47-25-86(79(112)128-78-69(59(104)52(97)40(28-89)120-78)127-75-65(110)67(125-74-63(108)56(101)51(96)39(27-88)118-74)66(34(4)117-75)124-73-61(106)53(98)41(29- [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R, 1858.86 44448242 CHEMBL402762 BXGC0030998 5-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-Yl)-3,4-Dimethyloxolan-2-Yl]-1,3-Benzodioxole C20H20O5 QFUXQRHAJWXPGP-BINDOVRGSA-N C[C@@H]1[C@@H](O[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12+,19-,20-/m1/s1 5-[(2R,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 340.13 338287 50392854 CHEMBL1980140 BXGC0030999 n.a C38H60O18 UEDUENGHJMELGK-LCLQLVMNSA-N OC[C@H]1O[C@H](O[C@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,2 804.38 BXGC0031000 Paravallarine C22H33NO2 RSFPISDAJMWREU-CDFICMNGSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](OC2=O)C)C1)C InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1 343.25 442980 CHEMBL1801972 BXGC0031001 n.a C21H29ClO7 JYCHXTVTDKYQOM-VIJDHDKPSA-N ClCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H29ClO7/c1-10-6-12-7-21(3,19(27)15(12)11(2)13(10)4-5-22)9-28-20-18(26)17(25)16(24)14(8-23)29-20/h6,14,16-18,20,23-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21-/m0/s1 428.16 BXGC0031002 Diffractaic Acid C20H22O7 MIJKZXWOOXIEEU-UHFFFAOYSA-N COc1cc(C)c(c(c1C)OC)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23) 4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid 374.14 94870 CHEMBL367741 BXGC0031003 5,3'-dihydroxy-6,7,4'-trimethoxyflavanone C18H18O7 PSQNZFFDWLQECV-UHFFFAOYSA-N COc1cc2OC(CC(=O)c2c(c1OC)O)c1ccc(c(c1)O)OC InChI=1S/C18H18O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-6,8,13,19,21H,7H2,1-3H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one 346.11 13871373 BXGC0031004 neotuberostemonine C22H33NO4 GYOGHROCTSEKDY-UEIGSNQUSA-N CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H]([C@H]2[C@@H]1OC(=O)[C@H]2C)C[C@H]3[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m0/s1 375.24 11667940 CHEMBL479493 BXGC0031005 Gomisin-J C22H28O6 PICOUNAPKDEPCA-RYUDHWBXSA-N COc1c2c(C[C@H](C)[C@H](Cc3c2c(OC)c(c(c3)O)OC)C)cc(c1OC)O InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12-/m0/s1 388.19 3001657 BXGC0031006 2-chloroacrylic acid C3H3ClO2 SZTBMYHIYNGYIA-UHFFFAOYSA-N ClC(=C)C(=O)O InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6) 2-chloroprop-2-enoic acid 105.98 11735 BXGC0031007 4'-Methoxypropiophenone C10H12O2 ZJVAWPKTWVFKHG-UHFFFAOYSA-N CCC(=O)c1ccc(cc1)OC InChI=1S/C10H12O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3 1-(4-methoxyphenyl)propan-1-one 164.08 67144 CHEMBL444556 BXGC0031008 guavanoic acid C32H50O6 MJTXEUZBYBMCSL-CYHUXCCFSA-N CC(=O)O[C@@]1(C)CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C32H50O6/c1-18-24-20-9-10-23-28(5)17-21(34)25(35)27(3,4)22(28)11-12-30(23,7)29(20,6)13-15-32(24,26(36)37)16-14-31(18,8)38-19(2)33/h9,18,21-25,34-35H,10-17H2,1-8H3,(H,36,37)/t18-,21-,22+,23-,24+,25+,28+,29-,30-,31+,32-/m1/s1 (1R,2S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2-acetyloxy-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 530.36 101211343 BXGC0031009 liridine C19H15NO4 WXGQWNXTPSGPIX-UHFFFAOYSA-N COc1c(OC)c(OC)c2c3c1c1ccccc1C(=O)c3ncc2 InChI=1S/C19H15NO4/c1-22-17-12-8-9-20-15-13(12)14(18(23-2)19(17)24-3)10-6-4-5-7-11(10)16(15)21/h4-9H,1-3H3 321.1 145779 CHEMBL227533 BXGC0031010 Pennogenin C27H42O4 VTMXTUBZCBSORC-WJOMMTHPSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2([C@@H](C1)[C@@H]1CCC3=C[C@H](CC[C@@]3([C@H]1CC2)C)O)C InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h13,16-17,19-23,28-29H,5-12,14-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 430.31 46879593 CHEMBL1079607 BXGC0031011 douglanin C15H20O3 PLSSEPIRACGCBO-AIUMHDJVSA-N CC1=CC[C@@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11-,12+,13-,15-/m0/s1 (3aS,5aR,6S,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 248.14 12309334 50433443 CHEMBL366059 BXGC0031012 Dihydrodehydrodiconiferyl alcohol triacetate C26H30O9 GZYBRZKGRORIHQ-SQJMNOBHSA-N COc1cc(CCCOC(=O)C)cc2c1O[C@@H]([C@H]2COC(=O)C)c1ccc(c(c1)OC)OC(=O)C InChI=1S/C26H30O9/c1-15(27)32-10-6-7-18-11-20-21(14-33-16(2)28)25(35-26(20)24(12-18)31-5)19-8-9-22(34-17(3)29)23(13-19)30-4/h8-9,11-13,21,25H,6-7,10,14H2,1-5H3/t21-,25+/m0/s1 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate 486.19 14542812 BXGC0031013 PachysamineM C28H44N2O2 FPBGDMGTAHIUMI-ULXDPTIJSA-N CC(=CC(=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)C InChI=1S/C28H44N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h13,16,18-23H,8-12,14-15H2,1-7H3,(H,29,31)/t18-,19-,20+,21-,22-,23-,27+,28+/m0/s1 N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide 440.34 46939340 BXGC0031014 Aldisin C8H8N2O2 AAPGLCCSVSGLFH-UHFFFAOYSA-N O=C1CCNC(=O)c2c1cc[nH]2 InChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12) 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione 164.06 3085877 50108777 CHEMBL357047 BXGC0031015 tinyatoxin C36H38O8 WWZMXEIBZCEIFB-BNTGGEEQSA-N O=C(Cc1ccc(cc1)O)OCC1=C[C@H]2[C@H]3OC4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1 InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35?,36-/m1/s1 598.26 442098 20459 BXGC0031016 Vitisifuran A C56H40O12 OTYIKSOKCAQFIS-LZAMBNIJSA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(ccc2O)/C=C/c2cc(O)cc3c2c(c2cc(O)cc(c2)O)c(o3)c2ccc(cc2)O)c2cc(O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C56H40O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,4 904.25 100952761 BXGC0031017 1-Caffeoylquinic acid C16H18O9 GWTUHAXUUFROTF-AVXJPILUSA-N O=C(OC1(C[C@@H](O)C([C@@H](C1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1 (3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 10155076 BXGC0031018 n.a C31H50O3 BTXWOKJOAGWCSN-APCAOBHESA-N COC(=O)[C@]12CCC(C[C@H]2C2=CC[C@@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23-,24-,28-,29+,30+,31+/m0/s1 470.38 BXGC0031019 (E,3S,5R)-1-(4-hydroxyphenyl)-5-methoxy-7-phenyl-hept-6-en-3-ol C20H24O3 NIRQKBHHMBICRP-GUERIMHUSA-N CO[C@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccccc1 InChI=1S/C20H24O3/c1-23-20(14-10-16-5-3-2-4-6-16)15-19(22)13-9-17-7-11-18(21)12-8-17/h2-8,10-12,14,19-22H,9,13,15H2,1H3/b14-10+/t19-,20-/m0/s1 4-[(E,3S,5R)-3-hydroxy-5-methoxy-7-phenylhept-6-enyl]phenol 312.17 10686571 CHEMBL478096 BXGC0031020 n.a C39H64O14 OTZUXOLUVOWNBX-BGENCMGISA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H64O14/c1-17(16-49-35-33(46)32(45)30(43)26(15-40)51-35)8-11-39(48)18(2)28-25(53-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)52-36-34(47)31(44)29(42)19(3)50-36/h6,17-19,21-36,40-48H,7-16H2,1-5H3/t17-,18-,19+,21+,22+,23-,24-, 756.43 21630155 BXGC0031021 n.a C19H26O6 FKAXTWSRTCKBKT-BCNFQBDJSA-N O=C(C(C)C)O[C@H]1/C(=C/CC[C@]2([C@@H]([C@H]([C@H]3[C@H]1OC(=O)C3=C)O)O2)C)/C InChI=1S/C19H26O6/c1-9(2)17(21)23-14-10(3)7-6-8-19(5)16(25-19)13(20)12-11(4)18(22)24-15(12)14/h7,9,12-16,20H,4,6,8H2,1-3,5H3/b10-7+/t12-,13-,14-,15+,16+,19-/m0/s1 350.17 BXGC0031022 n.a C15H20O2 HYMOLJMMZNNOBO-UBHSHLNASA-N C=C[C@H]1CCC(=C)[C@H]2[C@H]1C=C(CC2)C(=O)OC InChI=1S/C15H20O2/c1-4-11-6-5-10(2)13-8-7-12(9-14(11)13)15(16)17-3/h4,9,11,13-14H,1-2,5-8H2,3H3/t11-,13-,14-/m0/s1 232.15 BXGC0031023 Chloromaloside A C50H80O23 IXUNZKARBRITGN-WVTRVWQVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O) InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-6 1048.51 10260521 CHEMBL505219 BXGC0031024 (+)-Miliusane Vii C21H30O6 YGWPHAWAXUILGD-SEAGZFCKSA-N CO[C@H]1CC(=O)[C@]2(C[C@@H]1OC(=O)C)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)\C InChI=1S/C21H30O6/c1-13(2)7-6-8-14(3)9-19-21(12-20(24)27-19)11-17(26-15(4)22)16(25-5)10-18(21)23/h7,9,16-17,19H,6,8,10-12H2,1-5H3/b14-9+/t16-,17-,19+,21-/m0/s1 [(1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate 378.2 11675276 CHEMBL201123 BXGC0031025 TAXIFOLIN C15H12O7 CXQWRCVTCMQVQX-MLCCFXAWSA-N Oc1cc2OC(c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15?/m0/s1 (3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 12309272 BXGC0031026 3'-Methoxydaidzin C22H22O10 RSHRXECKTMWGSX-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-29-16-6-10(2-5-14(16)24)13-9-30-15-7-11(3-4-12(15)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 3-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 10527347 CHEMBL3426717 BXGC0031027 Epsilon-Viniferin Glucoside C34H32O11 NHYFNLFVNSLRES-YNVKLIFMSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)c3c(c2)O[C@@H]([C@H]3c2cc(O)cc(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 616.19 46890010 23Y CHEMBL1082598 BXGC0031028 pseudomorphine C34H36N2O6 FOJYFDFNGPRXDR-SQILNHJXSA-N CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(c(c1)c1cc2C[C@H]3N(C)CC[C@]45c2c(c1O)O[C@H]4[C@@H](O)C=C[C@@H]35)O InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(33)15(13-21(19)35)11-17(27(29)39)18-12-16-14-22-20-4-6-24(38)32-34(20,8-10-36(22)2)26(16)30(42-32)28(18)40/h3-6,11-12,19-24,31-32,37-40H,7-10,13-14H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,3 (4R,4aR,7S,7aR,12bS)-10-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-10-yl]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 568.26 5488907 BXGC0031029 .alpha.-Muurolol C15H26O LHYHMMRYTDARSZ-CBBWQLFWSA-N CC1=C[C@@H]2[C@H](CC1)[C@](C)(O)CC[C@@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1 (1R,4R,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 91753440 BXGC0031030 n.a C23H30O7 SIWAGBFUKGZCAU-FYFPTDIFSA-N O[C@H]1CC[C@H]2[C@](C1)(O)CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C InChI=1S/C23H30O7/c1-21-14(12-2-5-17(25)30-11-12)7-9-23(21,29)16-6-8-22(28)10-13(24)3-4-15(22)18(16)19(26)20(21)27/h2,5,11,13-16,18,20,24,27-29H,3-4,6-10H2,1H3/t13-,14+,15+,16+,18+,20-,21-,22-,23-/m0/s1 418.2 BXGC0031031 17-chloro-13,16beta-dihydroxy-ent-kauran-19-al C20H31ClO3 DTMIPKXLCMUODX-KOGWCRERSA-N O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@](C1)([C@](C3)(O)CCl)O)C InChI=1S/C20H31ClO3/c1-16(13-22)6-3-7-17(2)14(16)4-8-18-10-19(23,9-5-15(17)18)20(24,11-18)12-21/h13-15,23-24H,3-12H2,1-2H3/t14-,15+,16+,17-,18+,19+,20-/m1/s1 354.2 21589750 BXGC0031032 2-Ethylcrotonaldehyde C6H10O IQGZCSXWIRBTRW-ZZXKWVIFSA-N CC/C(=C\C)/C=O InChI=1S/C6H10O/c1-3-6(4-2)5-7/h3,5H,4H2,1-2H3/b6-3+ (E)-2-ethylbut-2-enal 98.07 5362897 BXGC0031033 Kurchiline C23H37NO2 ARNLHXDQNOMBKB-DLTIEYRGSA-N CN(C1CC2=CCC3C([C@]2(CC1O)C)CC[C@]1(C3CCC1C(=O)C)C)C InChI=1S/C23H37NO2/c1-14(25)17-8-9-18-16-7-6-15-12-20(24(4)5)21(26)13-23(15,3)19(16)10-11-22(17,18)2/h6,16-21,26H,7-13H2,1-5H3/t16?,17?,18?,19?,20?,21?,22-,23+/m1/s1 1-[(10R,13S)-3-(dimethylamino)-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 359.28 5318886 BXGC0031034 Rehmaglutoside H C30H46O13 XAFIIDRISREJRR-JBWCCNGXSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)/C=C(/C=C/[C@@]2(O)C(C)(C)CC[C@H]([C@@]2(C)O)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H46O13/c1-15(6-10-30(39)27(2,3)9-7-19(32)29(30,5)38)12-20(33)41-17-13-28(4,37)21-16(17)8-11-40-25(21)43-26-24(36)23(35)22(34)18(14-31)42-26/h6,8,10-12,16-19,21-26,31-32,34-39H,7,9,13-14H2,1-5H3/b10-6+,15-12+/t16-,17+,18+,19+,21+,22+,23-,24+,25 [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (2E,4E)-3-methyl-5-[(1R,2R,3R)-1,2,3-trihydroxy-2,6,6-trimethylcyclohexyl]penta-2,4-dienoate 614.29 71460782 CHEMBL2177292 BXGC0031035 n.a C30H46O2 PHJBQRYRTHXDED-YRRWOUHLSA-N CC(=O)O[C@H]1CC[C@]2(C(=CCC3=C2CC[C@]2([C@H]3CC[C@H]2[C@H](/C=C\[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-10,19-21,24,26-27H,11-18H2,1-7H3/b9-8-/t20-,21-,24-,26-,27-,29-,30+/m0/s1 438.35 BXGC0031036 4-[2-(3,4,5-Trimethoxyphenyl)Ethyl]Phenol C17H20O4 WYMYMRJMKNLHSF-UHFFFAOYSA-N COc1cc(CCc2ccc(cc2)O)cc(c1OC)OC InChI=1S/C17H20O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h6-11,18H,4-5H2,1-3H3 4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol 288.14 3084744 CHEMBL313688 BXGC0031037 n.a C21H26O5 YYEUHNBQISBESB-VMTAUAMDSA-N C=CCC1=C[C@@]2(OC)[C@H]([C@@H](C1=O)[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC)O InChI=1S/C21H26O5/c1-6-7-14-11-21(26-5)12(2)17(18(19(14)22)20(21)23)13-8-9-15(24-3)16(10-13)25-4/h6,8-12,17-18,20,23H,1,7H2,2-5H3/t12-,17+,18-,20+,21+/m1/s1 (1S,5R,6R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one 358.18 44470608 BXGC0031038 PAEONOL C9H10O3 UILPJVPSNHJFIK-FIBGUPNXSA-N COc1ccc(c(c1)O)C(=O)C([2H])([2H])[2H] InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3/i1D3 2,2,2-trideuterio-1-(2-hydroxy-4-methoxyphenyl)ethanone 166.06 11816097 BXGC0031039 isocitronellene C10H18 FYZHLRMYDRUDES-SNVBAGLBSA-N C=CCC[C@H](C=C(C)C)C InChI=1S/C10H18/c1-5-6-7-10(4)8-9(2)3/h5,8,10H,1,6-7H2,2-4H3/t10-/m1/s1 (5R)-5,7-dimethylocta-1,6-diene 138.14 10964588 BXGC0031040 Atrazine C8H14ClN5 MXWJVTOOROXGIU-UHFFFAOYSA-N CCN=c1nc(Cl)[nH]c(=NC(C)C)[nH]1 InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine 215.09 2256 DB07392 ATZ CHEMBL15063 BXGC0031041 n.a C23H29NO2 JQTRPSHLFTZYHC-UIJCFEMGSA-N O=C1CC[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@@]2(C)c2[nH]c3c(c2C1)cccc3)C InChI=1S/C23H29NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,24,26H,9-13H2,1-4H3/t14-,21+,22-,23+/m0/s1 351.22 BXGC0031042 Lathodoratin C11H10O4 SCZKCXUGDWJJGV-UHFFFAOYSA-N CCc1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C11H10O4/c1-2-6-5-15-9-4-7(12)3-8(13)10(9)11(6)14/h3-5,12-13H,2H2,1H3 3-ethyl-5,7-dihydroxychromen-4-one 206.06 5281344 BXGC0031043 n.a C35H46O10 JEJIRRUCWWRJQY-PUZDGFOXSA-N CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H](OO)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O InChI=1S/C35H46O10/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(45-42)23(19-36)18-33(40)24(17-20(2)29(33)38)34(26,41)21(3)30(35)43-31(39)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,40-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-, 626.31 71712661 CHEMBL2375490 BXGC0031044 Petasitin C20H28O4 ITHGBLBTVGSKLJ-RGZXBJDZSA-N C/C=C(\C(=O)OC1CCC2=CC(=O)C(=C[C@@]2([C@H]1C)C)C(O)(C)C)/C InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7-/t13-,17?,20+/m0/s1 [(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate 332.2 5320505 BXGC0031045 n.a C16H25BrO2 AGXPZYPVDGCMPE-RBSFLKMASA-N C=C[C@H](C[C@@H]1C(=C)CC[C@H](C1(C)C)Br)COC(=O)C InChI=1S/C16H25BrO2/c1-6-13(10-19-12(3)18)9-14-11(2)7-8-15(17)16(14,4)5/h6,13-15H,1-2,7-10H2,3-5H3/t13-,14-,15-/m1/s1 328.1 BXGC0031046 (2R)-2-(3,4-Dimethoxyphenyl)-7-[6-O-(1-oxo-3,11-dimethyl-7-methylene-3,10-dodecadienyl)-beta-D-glucopyranosyloxy]-2,3-dihydro-4H-1-benzopyran-4-one C38H48O11 KFXHIWLRQIBCID-ZKFQXLBASA-N COc1cc(ccc1OC)[C@H]1CC(=O)c2c(O1)cc(cc2)O[C@@H]1O[C@H](COC(=O)C/C(=C/CCC(=C)CCC=C(C)C)/C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C38H48O11/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-34(40)46-21-33-35(41)36(42)37(43)38(49-33)47-26-14-15-27-28(39)20-30(48-31(27)19-26)25-13-16-29(44-5)32(18-25)45-6/h9,12-16,18-19,30,33,35-38,41-43H,3,7-8,10-11,17,20-21H2,1-2,4-6H3/b24-12+/t30-,33-,3 [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3E)-3,11-dimethyl-7-methylidenedodeca-3,10-dienoate 680.32 42639328 CHEMBL540224 BXGC0031047 (6S)-4beta-[2-[5-(Methoxycarbonyl)-3-pyridyl]ethenyl]-5beta-ethenyl-6alpha-(beta-D-glucopyranosyloxy)-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester C24H29NO11 DLONNWAREBRMAX-DFEUVTCYSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1cncc(c1)C(=O)OC)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H29NO11/c1-4-14-15(6-5-12-7-13(9-25-8-12)21(30)32-2)16(22(31)33-3)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h4-9,11,14-15,17-20,23-24,26-29H,1,10H2,2-3H3/b6-5+/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1 methyl 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridine-3-carboxylate 507.17 101792584 BXGC0031048 Tylophorinine C23H25NO4 LAWAARLALKUFQQ-CVDCTZTESA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2[C@@H](O)[C@@H]2CCCN2C1)OC InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m0/s1 (13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol 379.18 264751 50213934 CHEMBL398325 BXGC0031049 n-butyl fructopyranoside C10H20O6 NAJPAGUETSZHOG-DOLQZWNJSA-N CCCCO[C@]1(CO)OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C10H20O6/c1-2-3-4-15-10(6-11)9(14)8(13)7(12)5-16-10/h7-9,11-14H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1 (2R,3S,4R,5R)-2-butoxy-2-(hydroxymethyl)oxane-3,4,5-triol 236.13 50914217 BXGC0031050 n.a C18H26O10 WOGBNISMMIOPAZ-WRXCUOICSA-N O[C@H]1[C@H](O)[C@@H](CO[C@@H]2OC[C@H]([C@H]([C@@H]2O)O)O)O[C@H]([C@@H]1O)OCc1ccccc1 InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17+,18-/m1/s1 402.15 BXGC0031051 Thalisopine C38H42N2O7 QAFGBLDGRLFICB-UHFFFAOYSA-N COc1cc2CCN(C3c2cc1Oc1c2C(Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)O)C InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3 638.3 3696942 BXGC0031052 Acoragermacrone C15H24O RESNWHKKMVJDFA-WAAHFECUSA-N C/C/1=C\CC/C(=C/C(=O)C(CC1)C(C)C)/C InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14H,5,7-9H2,1-4H3/b12-6+,13-10+ (2E,6E)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-one 220.18 10900151 BXGC0031053 4-(2-O,3-O,4-O-Triacetyl-alpha-L-rhamnopyranosyloxy)benzeneacetonitrile C20H23NO8 CRZLVGUYFBECND-FXCHBBSNSA-N N#CCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C20H23NO8/c1-11-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(25-11)29-16-7-5-15(6-8-16)9-10-21/h5-8,11,17-20H,9H2,1-4H3/t11-,17-,18+,19+,20-/m0/s1 [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-(cyanomethyl)phenoxy]-2-methyloxan-3-yl] acetate 405.14 101919835 BXGC0031054 (1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1-(Benzoyloxy)-2,5,8,8,12-pentamethyl-4-acetoxy-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-3a,9,11-triol C29H40O7 ZUNZFMCDLSCUGC-AJKKUMOQSA-N CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](O)C[C@H](/C(=C/[C@@H]2[C@]1(O)C[C@@H]([C@@H]2OC(=O)c1ccccc1)C)/C)O InChI=1S/C29H40O7/c1-17-12-13-28(5,6)24(32)15-23(31)18(2)14-22-25(36-27(33)21-10-8-7-9-11-21)19(3)16-29(22,34)26(17)35-20(4)30/h7-14,17,19,22-26,31-32,34H,15-16H2,1-6H3/b13-12+,18-14+/t17-,19-,22-,23+,24+,25-,26-,29+/m0/s1 500.28 24879540 CHEMBL465867 BXGC0031055 1-oxo-9-desoxycacalol C15H16O2 VPKOSNJRJUMSBQ-QMMMGPOBSA-N C[C@H]1CCC(=O)c2c1c(C)c1c(c2)occ1C InChI=1S/C15H16O2/c1-8-4-5-12(16)11-6-13-15(9(2)7-17-13)10(3)14(8)11/h6-8H,4-5H2,1-3H3/t8-/m0/s1 (5S)-3,4,5-trimethyl-6,7-dihydro-5H-benzo[f][1]benzofuran-8-one 228.12 14190077 CHEMBL250878 BXGC0031056 n.a C31H42O10 OFMBEWPBKLRQES-GELLKQSCSA-N O=C[C@]12CC[C@H](C[C@@H]1CC[C@H]1[C@@H]2C[C@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@H]1O[C@H](C)C[C@H](C1=O)OC(=O)C InChI=1S/C31H42O10/c1-16-10-24(40-17(2)33)27(36)28(39-16)41-20-6-8-30(15-32)19(12-20)4-5-22-23(30)13-25(34)29(3)21(7-9-31(22,29)37)18-11-26(35)38-14-18/h11,15-16,19-25,28,34,37H,4-10,12-14H2,1-3H3/t16-,19+,20-,21-,22+,23+,24-,25+,28-,29+,30-,31+/m1/s1 574.28 BXGC0031057 Butyl beta-D-glucopyranoside C10H20O6 BZANQLIRVMZFOS-HOTMZDKISA-N CCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C10H20O6/c1-2-3-4-15-10-9(14)8(13)7(12)6(5-11)16-10/h6-14H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1 (2R,3R,4S,5S,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol 236.13 111068 CHEMBL3326716 BXGC0031058 KANSUININ D C41H47NO15 SAPRIFGFGXNNHU-DJLDFQDYSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@H](C[C@]2(OC(=O)C)[C@@]2(O[C@H](C([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1cccnc1)(C)C)C(=O)[C@H]2C)O)C InChI=1S/C41H47NO15/c1-20-18-40(56-26(7)46)29(31(20)51-23(4)43)32(52-24(5)44)21(2)33(53-25(6)45)34(54-37(48)27-14-11-10-12-15-27)36(55-38(49)28-16-13-17-42-19-28)39(8,9)35-30(47)22(3)41(40,50)57-35/h10-17,19-20,22,29,31-36,50H,2,18H2,1,3-9H3/t20-,22+,29+, 793.29 12070586 CHEMBL500170 BXGC0031059 Isogambogenin C38H46O7 KYPSMUUXSFJTAR-TWXGZCRQSA-N O=C/C(=C/C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c(O)c(c(c2C(=O)C4=C[C@@H](C1=O)C3)O)C/C=C(/CCC=C(C)C)\C)(C)C)/C InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3/b23-13+,24-16+/t25-,29+,37+,38-/m1/s1 614.32 10603834 BXGC0031060 n.a C19H20O6 CLVZIESVQOWZKS-SJLPKXTDSA-N CC(=CC(=O)O[C@@H]1[C@H](O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C InChI=1S/C19H20O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-9,16,18,22H,1-4H3/t16-,18-/m1/s1 344.13 BXGC0031061 n.a C17H16O5 CKEXCBVNKRHAMX-OAHLLOKOSA-N COc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(cc2O)OC InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3/t15-/m1/s1 (2R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 300.1 14057197 BXGC0031062 2,4-Dimethoxy-6-acetylbenzoic acid C11H12O5 SBBRFMZBVACQCF-UHFFFAOYSA-N COc1cc(OC)c(c(c1)C(=O)C)C(=O)O InChI=1S/C11H12O5/c1-6(12)8-4-7(15-2)5-9(16-3)10(8)11(13)14/h4-5H,1-3H3,(H,13,14) 2-acetyl-4,6-dimethoxybenzoic acid 224.07 44577695 CHEMBL509806 BXGC0031063 n.a C24H35NO3 CXZMPFWKQFDYFJ-PHEQNACWSA-N CC(CN=C(/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2)O)C InChI=1S/C24H35NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h11-17,20H,3-10,18-19H2,1-2H3,(H,25,26)/b13-11+,14-12+ 385.26 BXGC0031064 Nortaepeenin A C20H26O4 YSMSCOUXKWVCGA-HRPNNTJESA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@H]1[C@@H]2Cc2c(C1=O)cco2)C InChI=1S/C20H26O4/c1-19-8-4-9-20(2,18(22)23-3)16(19)6-5-12-14(19)11-15-13(17(12)21)7-10-24-15/h7,10,12,14,16H,4-6,8-9,11H2,1-3H3/t12-,14+,16-,19-,20-/m1/s1 methyl (4R,4aR,6aR,11aS,11bR)-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate 330.18 11587964 CHEMBL3358072 BXGC0031065 2,2,7,9-Tetramethyl-3-oxatricyclo[6.3.1.0(4,9)]dodecane C15H26O NVADVJRRZSUKPI-UHFFFAOYSA-N CC1CCC2C3(C1CC(CC3)C(O2)(C)C)C InChI=1S/C15H26O/c1-10-5-6-13-15(4)8-7-11(9-12(10)15)14(2,3)16-13/h10-13H,5-9H2,1-4H3 222.2 536617 BXGC0031066 millettocalyxin C C19H14O5 DLYWGMBSOSDGOR-UHFFFAOYSA-N COc1ccc(c(c1)c1cc(=O)c2c(o1)c1ccoc1cc2)OC InChI=1S/C19H14O5/c1-21-11-3-5-16(22-2)14(9-11)18-10-15(20)12-4-6-17-13(7-8-23-17)19(12)24-18/h3-10H,1-2H3 2-(2,5-dimethoxyphenyl)furo[2,3-h]chromen-4-one 322.08 11045499 CHEMBL3581064 BXGC0031067 6,7-Dimethoxy-3H-2-Benzofuran-1-One C10H10O4 ORFFGRQMMWVHIB-UHFFFAOYSA-N COc1c(OC)ccc2c1C(=O)OC2 InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3 6,7-dimethoxy-3H-2-benzofuran-1-one 194.06 68437 CHEMBL1333869 BXGC0031068 2,5-Dimethylfuran C6H8O GSNUFIFRDBKVIE-UHFFFAOYSA-N Cc1ccc(o1)C InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 2,5-dimethylfuran 96.06 12266 CHEMBL1416448 BXGC0031069 n.a C12H22O3 WKBJUXWGTKOEAQ-SDDRHHMPSA-N CCC[C@H]1OCC[C@@]2(O1)CC[C@@H](CC2)O InChI=1S/C12H22O3/c1-2-3-11-14-9-8-12(15-11)6-4-10(13)5-7-12/h10-11,13H,2-9H2,1H3/t10-,11-,12+/m0/s1 214.16 BXGC0031070 n.a C31H40O10 FWBPFDCAMIAUCV-ZKPDOPQJSA-N CCOC(=O)C([C@@H]1C[C@@H](OC(=O)C)[C@@]2([C@@H]([C@@]1(C)CC(=O)O)[C@H](OC(=O)c1ccccc1)C[C@](C2=O)(C)C=C)O)(C)C InChI=1S/C31H40O10/c1-8-29(6)16-20(41-25(35)19-13-11-10-12-14-19)24-30(7,17-23(33)34)21(28(4,5)27(37)39-9-2)15-22(40-18(3)32)31(24,38)26(29)36/h8,10-14,20-22,24,38H,1,9,15-17H2,2-7H3,(H,33,34)/t20-,21+,22-,24-,29+,30+,31+/m1/s1 572.26 BXGC0031071 n.a C23H22O10 WETKRGXKOGWXQE-DODNOZFWSA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)31-13-7-14(25)19-15(26)9-16(32-17(19)8-13)12-5-3-2-4-6-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl acetate 458.12 21580050 BXGC0031072 Naphthalene-1,4-Diol C10H8O2 PCILLCXFKWDRMK-UHFFFAOYSA-N Oc1ccc(c2c1cccc2)O InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H naphthalene-1,4-diol 160.05 11305 50303901 CHEMBL206816 BXGC0031073 n.a C46H69NO13 OVUUSRBSEMRJGT-GTOYTIEVSA-N OC(=O)C[C@H](/C=C/[C@@H]1CC=C[C@@]2(O1)CC[C@]1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@@]1(O)CC[C@@H]([C@H](O1)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@H]1[C@@H](O2)C[C@]2(O1)NC[C@H](C[C@H]2C)C)C)O)O InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)29(5)16-26(2)24-47-44)56-43(21-25,55-35)22-28(4)39-27(3)11-13-45(52,59-39)41(51)36-20-34-33(53-36)18-30(6)46(57-34)15-14-42(60-46)12-7-8-32(54-42)10-9-31(48)19-38(49)50/h7,9-10,12,25-27,29-37,39-41,47-48,5 843.48 BXGC0031074 Cynanauriculoside A C55H88O21 MNURTRJXIWQLLV-BSKXHWTLSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4(C3C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]3([C@]4(O)CC[C@@H]3O)CC(=O)C)O)C2)C)O[C@@H]([C@@H]1O[C@H]1C[C@@H](OC)[C@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C55H88O21/c1-26(2)27(3)18-41(59)73-40-23-38-52(8)15-13-33(19-32(52)12-16-54(38,63)55(64)17-14-39(58)53(40,55)24-28(4)57)71-42-20-34(65-9)48(29(5)68-42)74-43-21-35(66-10)49(30(6)69-43)75-44-22-36(67-11)50(31(7)70-44)76-51-47(62)46(61)45(60)37(25-5 [(3S,8S,10R,12R,13S,14R,17S)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2 1084.58 6325012 BXGC0031075 Euphornin C33H44O9 BRVXVMOWTHQKHC-LKCWGRRXSA-N CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](OC(=O)C)C[C@H](/C(=C/[C@@H]2[C@]1(O)C[C@@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)C InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14+,20-16+/t19-,21-,26-,27+,28+,29-,30-,33+/m0/s1 [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate 584.3 14489120 CHEMBL499921 BXGC0031076 Zapoterin C26H30O8 OZGKITZRRFNYRV-CHALWBKJSA-N O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2[C@@H](O)C[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15-,18+,19-,20+,23-,24-,25+,26+/m0/s1 470.19 441812 CHEMBL3235617 BXGC0031077 Hookerianamine A C24H42N2 MYTBMURTERFGRG-LRBBLMIVSA-N CN[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C InChI=1S/C24H42N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h10,16-20,22,25H,7-9,11-15H2,1-6H3/t16-,17-,18-,19-,20+,22-,23-,24+/m0/s1 (3S,5S,8R,9S,10S,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine 358.33 12095947 BXGC0031078 Hemsleyanol D C56H42O12 PXUKGIXMZKRNMI-VCEXAHOOSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc3c4c2[C@@H]([C@H]1c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O)[C@@H](c1ccc(cc1)O)c1c([C@@H]4[C@H](O3)c2ccc(cc2)O)cc(cc1O)O InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-45(26-3-11-31(58)12-4-26)49(53(44)54(51)52)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-2 906.27 21606288 50362643 CHEMBL1939277 BXGC0031079 n.a C30H48O2 VLFUANNVMXKBPF-QUMVNEPESA-N O=C[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H48O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3/t19-,20+,22-,23-,24+,25+,27+,28-,29-,30-/m1/s1 440.37 BXGC0031080 Scopolamine C17H21NO4 STECJAGHUSJQJN-UHFFFAOYSA-N OCC(c1ccccc1)C(=O)OC1CC2N(C(C1)C1C2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 303.15 5184 50015720 CHEMBL13030 BXGC0031081 n.a C35H56O8 ZKOTUWJMGBWBEO-SANZQHQGSA-N CO[C@@H]1/C=C/C=C(\C)/C[C@@H](C)[C@@H](O)[C@@H](/C=C(/C=C(\C(=O)O[C@H]1[C@@H]([C@@H]([C@H](C(=O)/C=C/[C@@H]([C@@H](C(C)C)O)C)C)O)C)/OC)\C)C InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/b14-12+,16-15+,21-13+,22-18+,30-19+/t23-,24+,25+,26-,27+,29+,31+,3 604.4 BXGC0031082 n.a C29H37ClN2O8 LMWKOYOHPNYYLI-WXPDOMMMSA-N COc1ccc(cc1Cl)C[C@@H](C(=NC[C@H](C(=O)O)C)O)N=C(/C=C/C[C@@H]([C@@H]([C@H]([C@H](c1ccccc1)O)O)C)O)O InChI=1S/C29H37ClN2O8/c1-17(29(38)39)16-31-28(37)22(15-19-12-13-24(40-3)21(30)14-19)32-25(34)11-7-10-23(33)18(2)26(35)27(36)20-8-5-4-6-9-20/h4-9,11-14,17-18,22-23,26-27,33,35-36H,10,15-16H2,1-3H3,(H,31,37)(H,32,34)(H,38,39)/b11-7+/t17-,18+,22+,23+,26-,27+ (2R)-3-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6S,7R,8S)-5,7,8-trihydroxy-6-methyl-8-phenyloct-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid 576.22 10348169 BXGC0031083 Stemotinine C18H25NO5 GRCVOPKGGZCLPF-HMVZOGCKSA-N O=C1O[C@@H](C[C@@H]1C)[C@@H]1CC[C@]23N1C[C@H](O2)CC[C@]13OC(=O)[C@@H](C1)C InChI=1S/C18H25NO5/c1-10-7-14(22-15(10)20)13-4-6-18-17(8-11(2)16(21)24-17)5-3-12(23-18)9-19(13)18/h10-14H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,17-,18-/m0/s1 335.17 101160220 BXGC0031084 n.a C16H14O5 BEYIWVKWKJROGZ-UHFFFAOYSA-N CC(=CCOc1c2ccoc2c(c2c1ccc(=O)o2)O)C InChI=1S/C16H14O5/c1-9(2)5-7-19-14-10-3-4-12(17)21-16(10)13(18)15-11(14)6-8-20-15/h3-6,8,18H,7H2,1-2H3 9-hydroxy-4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one 286.08 21826766 50361384 CHEMBL1934070 BXGC0031085 n.a C32H40O9 NBYQMPZGRGKCBO-GOIWDZECSA-N CO[C@H]1[C@H](OC(=O)c2ccccc2)/C(=C/[C@]23O[C@]3(C(=O)[C@H]([C@H]([C@@H]3[C@H]1C3(C)C)OC(=O)C)C)C[C@@H]([C@@H]2OC(=O)C)C)/C InChI=1S/C32H40O9/c1-16-14-32-28(39-20(5)34)17(2)15-31(32,41-32)27(35)18(3)25(38-19(4)33)22-23(30(22,6)7)26(37-8)24(16)40-29(36)21-12-10-9-11-13-21/h9-14,17-18,22-26,28H,15H2,1-8H3/b16-14+/t17-,18-,22-,23+,24+,25+,26+,28-,31-,32-/m0/s1 568.27 BXGC0031086 myrrhanone A C30H50O3 DRLJOZRXEKMJSC-LLCOEGNBSA-N OC/C(=C/CC/C(=C/CC/C(=C/CC[C@H]1[C@](C)(O)CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)/C)/C)/C InChI=1S/C30H50O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-26,31,33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26-,29+,30-/m1/s1 (4aS,5R,6R,8aS)-6-hydroxy-5-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydronaphthalen-2-one 458.38 102242791 BXGC0031087 inokosterone C27H44O7 JQNVCUBPURTQPQ-GYVHUXHASA-N OC[C@@H](CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 441828 BXGC0031088 oridonin C20H28O6 SDHTXBWLVGWJFT-SYUZVRHUSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@H]2O)C1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15-,16-,18+,19-,20?/m0/s1 364.19 102004437 BXGC0031089 Scortechinone B C34H40O9 POTOKMBTWJNFNG-QDASAQQYSA-N CO[C@]12C=C3C(=O)c4c(O[C@@]53[C@H](C1)C(O[C@@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c1c(c(c4O)CC=C(C)C)O[C@H](C1(C)C)C InChI=1S/C34H40O9/c1-16(2)10-11-19-24(35)22-25(36)20-14-32(40-9)15-21-31(7,8)43-33(29(32)39,13-12-17(3)28(37)38)34(20,21)42-27(22)23-26(19)41-18(4)30(23,5)6/h10,12,14,18,21,35H,11,13,15H2,1-9H3,(H,37,38)/b17-12-/t18-,21+,32+,33+,34-/m0/s1 592.27 44559180 CHEMBL506527 BXGC0031090 Kazinol B C25H28O4 QSCBHDIGHKHWKC-NRFANRHFSA-N CC(=CCc1c(cc2c(c1O)OC(C=C2)(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C InChI=1S/C25H28O4/c1-15(2)5-9-19-20(13-17-11-12-25(3,4)29-24(17)23(19)27)21-10-7-16-6-8-18(26)14-22(16)28-21/h5-6,8,11-14,21,26-27H,7,9-10H2,1-4H3/t21-/m0/s1 6-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-8-ol 392.2 480869 50250657 CHEMBL465371 BXGC0031091 aegelinol C14H14O4 BGXFQDFSVDZUIW-GFCCVEGCSA-N O=c1ccc2c(o1)cc1c(c2)C[C@H](C(O1)(C)C)O InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m1/s1 (3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one 246.09 1150962 BXGC0031092 Patuletin 7-(6-isobutyrylglucoside) C26H28O14 AIDVHFDSVRUDAJ-BUEDXGQVSA-N COc1c(O[C@@H]2O[C@H](COC(=O)C(C)C)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O InChI=1S/C26H28O14/c1-9(2)25(35)37-8-15-17(29)20(32)22(34)26(40-15)39-14-7-13-16(19(31)24(14)36-3)18(30)21(33)23(38-13)10-4-5-11(27)12(28)6-10/h4-7,9,15,17,20,22,26-29,31-34H,8H2,1-3H3/t15-,17-,20+,22-,26-/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate 564.15 10076594 CHEMBL474462 BXGC0031093 (3S)-Methoxy-1,7-Bis(4-Hydroxyphenyl)-6E-Hepten-5-One C20H22O4 ZTJBEIASUZSOPG-YLZBSDIZSA-N CO[C@H](CC(=O)/C=C/c1ccc(cc1)O)CCc1ccc(cc1)O InChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/b12-6+/t20-/m0/s1 (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one 326.15 11723901 CHEMBL502589 BXGC0031094 Javanicoside G C31H40O15 KNKDBFWJWQKQFM-CLRQDENPSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)C=C(O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)[C@H]2C InChI=1S/C31H40O15/c1-11(2)6-17(33)46-22-24-30-10-43-31(24,28(40)41-5)25(38)21(37)23(30)29(4)8-15(44-27-20(36)19(35)14(32)9-42-27)18(34)12(3)13(29)7-16(30)45-26(22)39/h6,8,12-14,16,19-25,27,32,35-38H,7,9-10H2,1-5H3/t12-,13-,14+,16+,19-,20+,21+,22+,23+,24+ 652.24 12086835 BXGC0031095 n.a C47H76O17 ORIMHMILXLTJPC-DKIDLRRVSA-N OC[C@@H]1O[C@H](OC[C@@]2(C)[C@@H](O)CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(CC2)(C)C)C(=O)O)C)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C47H76O17/c1-22-30(51)33(54)37(64-38-34(55)31(52)25(49)20-59-38)40(61-22)63-36-32(53)26(19-48)62-39(35(36)56)60-21-44(5)27-10-13-46(7)28(43(27,4)12-11-29(44)50)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1- 912.51 BXGC0031096 Toonaciliatavarin C C32H48O7 ODLHWFCGPYVKIR-QXTNUUNFSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)C[C@H]3O)[C@H]1COC([C@H]([C@@H](C1)O)O)(C)C)(C)C=CC(=O)C2(C)C InChI=1S/C32H48O7/c1-17(33)39-25-14-23-28(2,3)24(36)11-12-30(23,6)26-21(35)15-31(7)19(9-10-22(31)32(25,26)8)18-13-20(34)27(37)29(4,5)38-16-18/h10-12,18-21,23,25-27,34-35,37H,9,13-16H2,1-8H3/t18-,19+,20-,21-,23+,25-,26-,27+,30+,31+,32-/m1/s1 [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 544.34 57409759 CHEMBL2035083 BXGC0031097 2',4-dihydroxy-4'-methoxychalcone C16H14O4 MOESXQFGHNEYAH-UHFFFAOYSA-N COc1ccc(c(c1)O)C(=O)C=Cc1ccc(cc1)O InChI=1S/C16H14O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-10,17,19H,1H3 1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one 270.09 592216 BXGC0031098 n.a C15H19Br3O3 OJPOYDBSPUFWBS-PFFLWCSESA-N CC[C@@H]1O[C@@H]([C@H](C[C@H]1Br)Br)[C@@H]([C@H]1O[C@H]2C[C@@H]1O[C@H]2C#C)Br InChI=1S/C15H19Br3O3/c1-3-9-7(16)5-8(17)14(20-9)13(18)15-12-6-11(21-15)10(4-2)19-12/h2,7-15H,3,5-6H2,1H3/t7-,8+,9+,10+,11+,12+,13+,14+,15+/m1/s1 483.89 BXGC0031099 Rubiyunnanin D C41H48N6O11 ATLDLNZCKIPECG-XMPIZRASSA-N OC(=O)CC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2Cc3ccc(c(c3)Oc3ccc(C[C@@H](C(=O)N2C)N(C(=O)[C@@H](N=C([C@@H](N(C1=O)C)Cc1ccc(cc1)O)O)C)C)cc3)O InChI=1S/C41H48N6O11/c1-22-36(52)44-29(15-17-35(50)51)40(56)45(3)30(18-24-6-11-27(48)12-7-24)38(54)43-23(2)39(55)47(5)32-19-25-8-13-28(14-9-25)58-34-21-26(10-16-33(34)49)20-31(37(53)42-22)46(4)41(32)57/h6-14,16,21-23,29-32,48-49H,15,17-20H2,1-5H3,(H,42,53 800.34 52944620 CHEMBL1288983 BXGC0031100 n.a C15H22O3 SVJCSSAWCKGHMZ-HQFVTIHYSA-N OC/C(=C/1\C[C@@H]2O[C@@]2(C)CC/C=C(/CC1=O)\C)/C InChI=1S/C15H22O3/c1-10-5-4-6-15(3)14(18-15)8-12(11(2)9-16)13(17)7-10/h5,14,16H,4,6-9H2,1-3H3/b10-5+,12-11+/t14-,15-/m0/s1 250.16 BXGC0031101 serpentine (alkaloid) C21H20N2O3 WYTGDNHDOZPMIW-VBNZEHGJSA-O COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1Cc1n(C2)ccc2=c3c(=[NH+]c12)cccc3)C InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1 349.16 73391 CHEMBL3559488 BXGC0031102 muricin E C33H60O7 ZJOXRHQHOYSIEO-SWOVDYHRSA-N CCCCCCCC(C(CCCCC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C33H60O7/c1-3-4-5-7-13-18-29(35)30(36)19-14-10-15-20-31(37)32-22-21-28(40-32)17-12-9-6-8-11-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3/t25-,27+,28+,29?,30?,31-,32-/m0/s1 (2S)-4-[(2R)-2-hydroxy-9-[(2R,5S)-5-[(1S)-1,7,8-trihydroxypentadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one 568.43 11092987 CHEMBL447464 BXGC0031103 4,6-Dimethylpyran-2-One C7H8O2 IXYLIUKQQQXXON-UHFFFAOYSA-N Cc1cc(C)oc(=O)c1 InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3 4,6-dimethylpyran-2-one 124.05 12662 50167999 CHEMBL372284 BXGC0031104 Serpentine C21H20N2O3 WYTGDNHDOZPMIW-VBNZEHGJSA-P COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1Cc1[n+](C2)ccc2=c3c(=[NH+]c12)cccc3)C InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+2/t12-,15-,16+/m0/s1 350.16 44269807 50047003 BXGC0031105 Docosanoic acid, pentyl ester C27H54O2 UPGXFTXMGCZBRA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCC InChI=1S/C27H54O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(28)29-26-24-6-4-2/h3-26H2,1-2H3 pentyl docosanoate 410.41 22608915 BXGC0031106 n.a C13H28 CABCROIGBFQLHZ-CYBMUJFWSA-N CCCC[C@H](CCC(C)C)CCC InChI=1S/C13H28/c1-5-7-9-13(8-6-2)11-10-12(3)4/h12-13H,5-11H2,1-4H3/t13-/m1/s1 184.22 BXGC0031107 n.a C34H50O11 TYIVYKUKAGDZDP-YLTPYHKWSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@H](OC(=O)C)C)C InChI=1S/C34H50O11/c1-19(12-13-26(40-8)24-10-9-11-25(36)14-24)31-21(3)28-17-34(44-31)32(6,7)16-20(2)33(39,45-34)18-30(38)42-27(15-29(37)43-28)22(4)41-23(5)35/h9-11,14,19-22,26-28,31,36,39H,12-13,15-18H2,1-8H3/t19-,20+,21-,22+,26-,27+,28-,31+,33-,34-/m0/s1 634.34 21672112 BXGC0031108 7alpha,21S,25-Trihydroxy-3beta-acetoxy-21S,23R-epoxy-9(11)-en-dammarane C32H52O6 QUARCAYGECBTQS-UTNYUIOZSA-N CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC([C@@]1(C2=CCC2C1(C)CCC2C1C[C@@H](O[C@@H]1O)CC(O)(C)C)C)O)C InChI=1S/C32H52O6/c1-18(33)37-26-12-13-30(6)23-10-9-22-20(21-15-19(38-27(21)35)17-28(2,3)36)11-14-31(22,7)32(23,8)25(34)16-24(30)29(26,4)5/h10,19-22,24-27,34-36H,9,11-17H2,1-8H3/t19-,20?,21?,22?,24?,25?,26+,27+,30-,31?,32+/m1/s1 [(3S,8S,10S)-7-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-hydroxy-2-methylpropyl)oxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 532.38 5322043 BXGC0031109 2-Prop-1-En-2-Yl-2,3-Dihydrofuro[3,2-G]Chromen-7-One C14H12O3 VMWUHWZFDITAOL-UHFFFAOYSA-N CC(=C)C1Cc2c(O1)cc1c(c2)ccc(=O)o1 InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3 2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one 228.08 611672 CHEMBL1467672 BXGC0031110 Ethyl amyl ketone C8H16O PSBKJPTZCVYXSD-ZETCQYMHSA-N CC[C@@H](CC(=O)CC)C InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 (5S)-5-methylheptan-3-one 128.12 1715061 BXGC0031111 Ochotensine C21H21NO4 MDAWGFZRYVVBAS-NRFANRHFSA-N COc1cc2c(cc1O)CCN([C@@]12Cc2c(C1=C)ccc1c2OCO1)C InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1 (1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol 351.15 442332 BXGC0031112 catalpol C15H22O10 LHDWRKICQLTVDL-ROGNWKECSA-N OC[C@@H]1O[C@H](O[C@H]2OC=C[C@H]3[C@@H]2[C@]2(CO)O[C@@H]2[C@@H]3O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m0/s1 (2R,3S,4R,5R,6S)-2-[[(1aR,1bR,2R,5aS,6R,6aR)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 362.12 53297354 BXGC0031113 gingerglycolipid B C33H58O14 UHISGSDYAIIBMO-UMLSMIIMSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,3 [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate 678.38 10009754 BXGC0031114 2',4'-dihydroxy-6'-methoxy-3,4-methylenedioxydihydrochalcone C17H16O6 IHHOUZQOMVPTMQ-UHFFFAOYSA-N COc1cc(O)cc(c1C(=O)CCc1ccc2c(c1)OCO2)O InChI=1S/C17H16O6/c1-21-16-8-11(18)7-13(20)17(16)12(19)4-2-10-3-5-14-15(6-10)23-9-22-14/h3,5-8,18,20H,2,4,9H2,1H3 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one 316.09 14261270 CHEMBL403150 BXGC0031115 caffeoylquinic acid C34H30O15 OAFXTKGAKYAFSI-JFPZSYFPSA-N O=C(OC1[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)CC(C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1 (3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid 678.16 6440783 BXGC0031116 4,7-DIMETHYLBENZOFURAN C10H10O PFXVPEGRXODMIQ-UHFFFAOYSA-N Cc1ccc(c2c1occ2)C InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3 4,7-dimethyl-1-benzofuran 146.07 33109 BXGC0031117 7beta-hydroxystigmasterol C29H48O2 DPNNWDOFSGOYEK-IWIJBSIZSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1 (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 428.37 6442694 CHEMBL455107 BXGC0031118 N-methylpyrrolidone C5H9NO SECXISVLQFMRJM-UHFFFAOYSA-N O=C1CCCN1C InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3 1-methylpyrrolidin-2-one 99.07 13387 MB3 50353587 CHEMBL12543 BXGC0031119 Trisphaeridine C14H9NO2 RFILRSDHWIIIMN-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)cnc2c1cccc2 InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2 [1,3]dioxolo[4,5-j]phenanthridine 223.06 443684 CHEMBL511443 BXGC0031120 n.a C27H30O14 MVOUGOXRXQDXDC-XQJHPQIESA-O [OH2+]C[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/p+1/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27+/m0/s1 579.17 BXGC0031121 ginkgolide J C20H24O10 LMEHVEUFNRJAAV-GKDYGBOSSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)[C@@H]([C@H]([C@@]24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15?,17-,18+,19-,20-/m1/s1 424.14 102004438 BXGC0031122 Cistanoside A C36H48O20 DOMLDCIUTCSJSP-FLMYJFQHSA-N CO[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)OC)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O20/c1-15-24(41)25(42)29(46)36(52-15)55-32-30(47)35(50-11-10-17-5-8-19(38)21(13-17)48-2)53-22(14-51-34-28(45)26(43)27(44)33(49-3)56-34)31(32)54-23(40)9-6-16-4-7-18(37)20(39)12-16/h4-9,12-13,15,22,24-39,41-47H,10-11,14H2,1-3H3/b9-6+/t15-,22+ [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 800.27 24838371 BXGC0031123 n.a C35H32O16 SFVJFSIQKBXNPZ-NFKSWTJCSA-N Oc1cc(O)c2c(c1)O[C@]1([C@H]([C@@H]2c2c(O1)cc(c1c2O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2/t22-,23-,28-,29-,30+,31+,33 708.17 BXGC0031124 Bulbocapnine, (+) C20H21NO4 GDVPELGSXTWKDA-UHFFFAOYSA-N COc1c(OC)ccc2c1c1c3OCOc3cc3c1C(C2)N(C)CC3 InChI=1S/C20H21NO4/c1-21-7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(22-2)19(23-3)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3 339.15 273033 BXGC0031125 hinesol C15H26O ICWHTQRTTHCUHW-IKCIUXDWSA-N C[C@H]1CCC=C(C21CC[C@H](C2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15?/m0/s1 2-[(3R,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol 222.2 161437 BXGC0031126 n.a C42H64O18 FYOFDZMSTAIRGC-SUNDMDSVSA-N CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@H]([C@@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C42H64O18/c1-18-34(60-37-32(50)30(48)28(46)24(59-37)17-55-36-31(49)29(47)27(45)23(15-43)58-36)35(53-4)33(51)38(56-18)57-21-6-9-40(2)20(14-21)5-11-42-12-7-22(19-13-26(44)54-16-19)41(3,39(42)52)10-8-25(40)42/h13,18,20-25,27-38,43,45-51H,5-12,14-17H 856.41 BXGC0031127 n.a C41H44O7 CSMFGPHUQWSIGM-RDFLCCBXSA-N CC(=O)C[C@@]1(O)c2c(ccc3c2cccc3C)C2=C(C1=O)[C@@]1(C)Oc3c(cc4c(c3O[C@H]1O2)C[C@@]12O[C@H]4C[C@H]2C(CCC1)(C)C)C(C)C InChI=1S/C41H44O7/c1-20(2)26-16-27-28(19-40-15-9-14-38(5,6)30(40)17-29(27)47-40)34-35(26)48-39(7)32-33(45-37(39)46-34)25-13-12-23-21(3)10-8-11-24(23)31(25)41(44,36(32)43)18-22(4)42/h8,10-13,16,20,29-30,37,44H,9,14-15,17-19H2,1-7H3/t29-,30-,37+,39+,40-,41+ 648.31 57404390 BXGC0031128 3-Methoxy-4-Hydroxylonchocarpin C21H20O5 WNUBZQVPFKTBOZ-QPJJXVBHSA-N COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)ccc1O InChI=1S/C21H20O5/c1-21(2)11-10-15-18(26-21)9-6-14(20(15)24)16(22)7-4-13-5-8-17(23)19(12-13)25-3/h4-12,23-24H,1-3H3/b7-4+ (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one 352.13 10712965 50241694 CHEMBL463206 BXGC0031129 (Z)-beta-santalol C15H24O OJYKYCDSGQGTRJ-UGJHJVKRSA-N OC/C(=C\CC[C@]1(C)[C@@H]2CC[C@H](C1=C)C2)/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15-/m0/s1 (Z)-2-methyl-5-[(1S,3R,4R)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol 220.18 11031396 CHEMBL459110 BXGC0031130 ginsenoside Rk2 C36H60O7 WMGBQZAELMGYNO-YMWSGFAJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(=C)CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10,22-32,37-41H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol 604.43 90472238 CHEMBL3594354 BXGC0031131 Nonadiene C9H16 CLNYHERYALISIR-FNORWQNLSA-N CCCCC/C=C/C=C InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3,5,7H,1,4,6,8-9H2,2H3/b7-5+ (3E)-nona-1,3-diene 124.13 5352755 BXGC0031132 Genameside C C23H34O15 JRYVBZDSFXDJAN-NWTASXAMSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C23H34O15/c1-33-20(32)10-7-34-21(13-8(4-24)2-3-9(10)13)38-23-18(31)16(29)19(12(6-26)36-23)37-22-17(30)15(28)14(27)11(5-25)35-22/h2,7,9,11-19,21-31H,3-6H2,1H3/t9-,11-,12-,13-,14-,15+,16-,17-,18-,19-,21+,22+,23+/m1/s1 methyl (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 550.19 11692460 CHEMBL2311862 BXGC0031133 CISSAMPAREINE C37H38N2O6 CXLYPEWFHWCEFN-GDLZYMKVSA-N COc1cc2CCN=C3c2c(c1OCc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(OC)c(c2)OC)O InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,40H,13-18,21H2,1-4H3/t29-/m1/s1 606.27 254905 CHEMBL2063771 BXGC0031134 4'-O-Me-Ent-Gallocatechin C16H16O7 ITDYPNOEEHONAH-HIFRSBDPSA-N COc1c(O)cc(cc1O)[C@@H]1Oc2cc(O)cc(c2C[C@H]1O)O InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15+/m1/s1 (2S,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 320.09 10087345 50269641 CHEMBL465620 BXGC0031135 7beta-hydroxydehydroabietic acid C20H28O3 GPFVBJYXFRIOFB-ONCXSQPRSA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17+,19+,20+/m0/s1 (1R,4aS,9S,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 316.2 13370052 CHEMBL604787 BXGC0031136 n.a C39H64O13 ZJCKMLSMXPLTKX-KXRDPUHNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(46)34(30(43)27(16-41)50-36)51-35-32(45)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-, 740.43 44254973 CHEMBL1078618 BXGC0031137 Glycyrrhizic Acid C42H62O16 LPLVUJXQOOQHMX-RQJCKTROSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbo 822.4 16213698 23194 CHEMBL2220802 BXGC0031138 Scopolamine C17H21NO4 STECJAGHUSJQJN-YXPYLGEYSA-N OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13+,14+,15-,16+/m1/s1 303.15 452977 BXGC0031139 stylopine C19H17NO4 UXYJCYXWJGAKQY-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)CCN2C1Cc1ccc3c(c1C2)OCO3 InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2 323.12 6770 CHEMBL3343660 BXGC0031140 Discorhabdin C C18H13Br2N3O2 IWHQWCUADMOONN-UHFFFAOYSA-N O=C1C(=CC2(C=C1Br)CCNC1=C2C2=NCCc3c2c(C1=O)[nH]c3)Br InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,22-23H,1-4H2 460.94 CHEMBL509849 BXGC0031141 n.a C17H20O5 XRTYDFQPBORLIK-QJXUFPCYSA-N C/C=C(/C(=O)Oc1cc(C)ccc1[C@]1(COC(=O)C)CO1)\C InChI=1S/C17H20O5/c1-5-12(3)16(19)22-15-8-11(2)6-7-14(15)17(10-21-17)9-20-13(4)18/h5-8H,9-10H2,1-4H3/b12-5+/t17-/m0/s1 304.13 BXGC0031142 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methylenecyclopentanecarboxylate C17H26O2 SWUDFTFZJZYYDY-UHFFFAOYSA-N C=C1CCC(C1)C(=O)OC1CC2C(C1(C)CC2)(C)C InChI=1S/C17H26O2/c1-11-5-6-12(9-11)15(18)19-14-10-13-7-8-17(14,4)16(13,2)3/h12-14H,1,5-10H2,2-4H3 (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) 3-methylidenecyclopentane-1-carboxylate 262.19 557320 BXGC0031143 n.a C12H20O2S4 ZAZVWEDJVOFUSP-WBZPVAQQSA-N C=CCSS[C@H]1[C@@H](C)[C@@H]([C@@H]([S@@]1=O)[S@@](=O)C=CC)C InChI=1S/C12H20O2S4/c1-5-7-15-16-11-9(3)10(4)12(18(11)14)17(13)8-6-2/h5-6,8-12H,1,7H2,2-4H3/t9-,10-,11+,12+,17-,18+/m0/s1 324.03 BXGC0031144 Tokoronin C32H52O9 GZMNAJUVLAIUAJ-WHDQNLILSA-N CC1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CC[C@H]3[C@](C1CC2)(C)[C@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)[C@@H](C(C3)O)O)C InChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15?,16?,17-,18?,19?,20?,21?,22-,23?,24?,25+,26-,27-,28-,29+,30+,31+,32?/m 580.36 11968998 BXGC0031145 n.a C14H16O4 ZCEUBPHEBYXFLM-QKCSRTOESA-N O=C1O[C@@H]([C@@]2(C1=C(C)[C@H](O)CC2)C)c1cocc1 InChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12-,14+/m1/s1 248.1 BXGC0031146 Pachycarin C C21H18O7 OACYQSXLLVSYPQ-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1oc2c(c(=O)c1OC)ccc1c2cco1 InChI=1S/C21H18O7/c1-23-15-9-11(10-16(24-2)20(15)25-3)18-21(26-4)17(22)13-5-6-14-12(7-8-27-14)19(13)28-18/h5-10H,1-4H3 3-methoxy-2-(3,4,5-trimethoxyphenyl)furo[2,3-h]chromen-4-one 382.11 5320357 BXGC0031147 Coclobine C37H38N2O6 VKYYZOPCSAFKST-LJAQVGFWSA-N COc1cc2CCN=C3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC InChI=1S/C37H38N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,29H,12-17H2,1-5H3/t29-/m0/s1 606.27 5315989 BXGC0031148 n.a C21H20O11 YPWHZCPMOQGCDQ-WNZLTNKYSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21+/m1/s1 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 25203835 BXGC0031149 Bussealin D C19H24O6 JUBOCNOOUXAKKN-UHFFFAOYSA-N COc1cc(OC)c(cc1CCCc1ccc(c(c1O)O)OC)OC InChI=1S/C19H24O6/c1-22-14-9-8-12(18(20)19(14)21)6-5-7-13-10-16(24-3)17(25-4)11-15(13)23-2/h8-11,20-21H,5-7H2,1-4H3 3-methoxy-6-[3-(2,4,5-trimethoxyphenyl)propyl]benzene-1,2-diol 348.16 50900322 CHEMBL1631158 BXGC0031150 cis-Resveratrol-3,4'-O-beta-diglucoside C26H32O13 YGQPMDDXSJHKJT-GSNCJTLYSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C\c2cc(O)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O13/c27-10-17-19(30)21(32)23(34)25(38-17)36-15-5-3-12(4-6-15)1-2-13-7-14(29)9-16(8-13)37-26-24(35)22(33)20(31)18(11-28)39-26/h1-9,17-35H,10-11H2/b2-1-/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(Z)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]oxane-3,4,5-triol 552.18 16040018 BXGC0031151 n.a C27H43NO2 YRLBRLSLZIRTGX-JAQCZTPOSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H]2[C@H]3CC[C@H]3[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]3(C)O)C1)C InChI=1S/C27H43NO2/c1-16-4-9-25-27(3,30)23-8-7-19-20-6-5-17-12-18(29)10-11-26(17,2)24(20)13-21(19)22(23)15-28(25)14-16/h5,16,18-25,29-30H,4,6-15H2,1-3H3/t16-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-/m0/s1 413.33 BXGC0031152 ethyl homogentisate C10H12O4 QTMILHTUDCGNJF-UHFFFAOYSA-N CCOC(=O)Cc1cc(O)ccc1O InChI=1S/C10H12O4/c1-2-14-10(13)6-7-5-8(11)3-4-9(7)12/h3-5,11-12H,2,6H2,1H3 ethyl 2-(2,5-dihydroxyphenyl)acetate 196.07 297396 BXGC0031153 n.a C12H18O KLTKQWRPJDRMTL-JOYOIKCWSA-N O=C1CC[C@@]2(C(=C1)[C@@H](C)CCC2)C InChI=1S/C12H18O/c1-9-4-3-6-12(2)7-5-10(13)8-11(9)12/h8-9H,3-7H2,1-2H3/t9-,12+/m0/s1 (4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one 178.14 54001224 BXGC0031154 gamma-Vetivenene C15H22 WHNNPKNATREGBK-DOMZBBRYSA-N CC(=C)C1=C[C@@]2(C(=CC1)CCC[C@H]2C)C InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9-10,12H,1,5-8H2,2-4H3/t12-,15+/m1/s1 (1R,8aR)-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6-tetrahydro-1H-naphthalene 202.17 90470826 BXGC0031155 n.a C17H24O4 KAMJEJATROMPAT-HPASMECYSA-N OC/C/1=C\CCC(=C)[C@H]2[C@@H](CC1=O)[C@](C2)(C)COC(=O)C InChI=1S/C17H24O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6+/t14-,15+,17-/m0/s1 292.17 BXGC0031156 n.a C15H26O2 FUCSWNUANQRDFQ-TVQMTGCFSA-N OC/C(=C\CC[C@@]1(C)[C@H]2CC[C@]1(C)[C@@H](C2)O)/C InChI=1S/C15H26O2/c1-11(10-16)5-4-7-14(2)12-6-8-15(14,3)13(17)9-12/h5,12-13,16-17H,4,6-10H2,1-3H3/b11-5-/t12-,13+,14-,15+/m0/s1 (1S,3R,4S,7S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-4,7-dimethylbicyclo[2.2.1]heptan-3-ol 238.19 15976818 CHEMBL424159 BXGC0031157 dihydrokavain C14H16O3 VOOYTQRREPYRIW-LBPRGKRZSA-N COC1=CC(=O)O[C@H](C1)CCc1ccccc1 InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1 (2S)-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one 232.11 10220256 CHEMBL569329 BXGC0031158 2-Heptene-4,6-diyn-1-ol, 7-phenyl-, (E)- C13H10O ZCVJXGJSBVZTMM-UHFFFAOYSA-N OCC=CC#CC#Cc1ccccc1 InChI=1S/C13H10O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h3-4,6-8,10-11,14H,12H2 7-phenylhept-2-en-4,6-diyn-1-ol 182.07 114662 BXGC0031159 3Beta-O-Cis-Coumaroylbetulinic Acid C39H54O5 QYUWZMVAARIGMO-IOVUFMFVSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)/C=C\c1ccc(cc1)O InChI=1S/C39H54O5/c1-24(2)27-16-21-39(34(42)43)23-22-37(6)28(33(27)39)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-12,15,27-31,33,40H,1,13-14,16-23H2,2-7H3,(H,42,43)/b15-10-/t27-,28+,29-,30+,31-,33+,36-,37+, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 602.4 21580172 CHEMBL500605 BXGC0031160 Kazinol K C30H38O4 WDJNJKJPBQVUPY-UHFFFAOYSA-N C=CC(c1cc(CCCc2cc(O)c3c(c2CC=C(C)C)C=CC(O3)(C)C)c(cc1O)O)(C)C InChI=1S/C30H38O4/c1-8-29(4,5)24-16-21(25(31)18-26(24)32)11-9-10-20-17-27(33)28-23(14-15-30(6,7)34-28)22(20)13-12-19(2)3/h8,12,14-18,31-33H,1,9-11,13H2,2-7H3 4-[3-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol 462.28 21637682 CHEMBL454306 BXGC0031161 n.a C20H22O8 WJSCGBABGHEHFT-IZXOFTTASA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-14-7-2-11(3-8-14)1-4-12-5-6-13(22)9-15(12)23/h1-9,16-26H,10H2/b4-1+/t16-,17-,18+,19-,20-/m1/s1 390.13 BXGC0031162 n.a C17H19NO3 HATSAIPBKRRCME-VUCTXSBTSA-N CO[C@H]1C=C[C@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1 InChI=1S/C17H19NO3/c1-19-12-2-3-17-4-5-18(16(17)7-12)9-11-6-14-15(8-13(11)17)21-10-20-14/h2-3,6,8,12,16H,4-5,7,9-10H2,1H3/t12-,16+,17-/m0/s1 285.14 BXGC0031163 Thamnolic acid C19H16O11 RNCJCRJLNVRWJX-UHFFFAOYSA-N COc1cc(C)c(c(c1C(=O)O)O)C(=O)Oc1c(O)c(C=O)c(c(c1C)C(=O)O)O InChI=1S/C19H16O11/c1-6-4-9(29-3)12(18(26)27)15(23)10(6)19(28)30-16-7(2)11(17(24)25)13(21)8(5-20)14(16)22/h4-5,21-23H,1-3H3,(H,24,25)(H,26,27) 5-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-3-formyl-2,4-dihydroxy-6-methylbenzoic acid 420.07 4316933 BXGC0031164 3-Hydroxy-11-ursen-28,13-olide C30H46O3 UVBLDLGZDSGCSN-RUOWOPRNSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC3=O InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1 454.34 21606663 CHEMBL3138627 BXGC0031165 n.a C25H26O6 BDZATRLHDPPBDP-UHFFFAOYSA-N COc1c(C(=O)C(=O)c2ccc(cc2)O)c(O)c2c(c1CC=C(C)C)OC(C=C2)(C)C InChI=1S/C25H26O6/c1-14(2)6-11-18-23-17(12-13-25(3,4)31-23)21(28)19(24(18)30-5)22(29)20(27)15-7-9-16(26)10-8-15/h6-10,12-13,26,28H,11H2,1-5H3 1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2-(4-hydroxyphenyl)ethane-1,2-dione 422.17 76315983 CHEMBL2270943 BXGC0031166 4-Methoxyphenylacetic Acid C9H10O3 NRPFNQUDKRYCNX-UHFFFAOYSA-N COc1ccc(cc1)CC(=O)O InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) 2-(4-methoxyphenyl)acetic acid 166.06 7690 CHEMBL1760597 BXGC0031167 Gerontoxanthone B C23H22O6 LGFMLQQVQWNWFN-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)c2c(c1)C=CC(O2)(C)C)(C)C InChI=1S/C23H22O6/c1-6-22(2,3)16-13(24)10-14-15(18(16)26)17(25)12-9-11-7-8-23(4,5)29-20(11)19(27)21(12)28-14/h6-10,24,26-27H,1H2,2-5H3 7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one 394.14 14259057 50067590 CHEMBL478938 BXGC0031168 n.a C53H71N13O12S NKKZGSHAJGPJFB-SDWZIDCHSA-N CSCC[C@@H](C(=N)O)N=C([C@@H](N=C([C@H](Cc1cnc[nH]1)N=C(CN=C([C@H](C(C)C)N=C([C@@H](N=C([C@H](Cc1c[nH]c2c1cccc2)N=C([C@@H](N=C([C@@H]1CCC(=N1)O)O)CCC(=O)OCC)O)O)C)O)O)O)O)Cc1ccccc1)O InChI=1S/C53H71N13O12S/c1-6-78-44(69)19-17-38(63-48(72)37-16-18-42(67)60-37)49(73)65-40(23-32-25-56-35-15-11-10-14-34(32)35)50(74)59-30(4)47(71)66-45(29(2)3)53(77)57-27-43(68)61-41(24-33-26-55-28-58-33)52(76)64-39(22-31-12-8-7-9-13-31)51(75)62-36(46(54)70 1113.51 BXGC0031169 n.a C42H44O13 AWRTYFLMWLJYSO-LTAVTJKKSA-N CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(COC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)C[C@H]([C@]32[C@@H]([C@@H]1C(C)(C)O3)OC(=O)C)C InChI=1S/C42H44O13/c1-24-22-31(53-38(47)29-18-12-8-13-19-29)34(51-26(3)44)41(23-49-37(46)28-16-10-7-11-17-28)36(54-39(48)30-20-14-9-15-21-30)33(50-25(2)43)32-35(52-27(4)45)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33+,34+,35-,36+,41 756.28 BXGC0031170 rel-2alpha,3alpha,19alpha,23-tetrahydroxyolean-12-en-28-oic acid C30H48O6 IFIQVSCCFRXSJV-OUKLVGNVSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22-,23+,26+,27+,28-,29-,30+/m1/s1 (1S,4aR,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 52952430 BXGC0031171 Salmoxanthin C40H56O4 SVQBXFMDOMCWNO-ANLGSCMUSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]1(O)C(=C[C@H](CC1(C)C)O)C)\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-, (1R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol 600.42 10507805 BXGC0031172 6 beta-galactinol C12H22O11 VCWMRQDBPZKXKG-SPBUTQSFSA-N OC[C@H]1O[C@H](OC2[C@H](O)[C@H](O)C([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8-,9-,10-,11?,12-/m1/s1 (1R,2R,4S,5R)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol 342.12 439451 BXGC0031173 Piceid C20H22O8 HSTZMXCBWJGKHG-LPUGQURCSA-N OC[C@@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17+,18-,19-,20+/m0/s1 (2S,3S,4S,5S,6S)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 390.13 25579167 BXGC0031174 GRGJUFRHWAERLG-XKTYQPJFSA-N C30H50O GRGJUFRHWAERLG-XKTYQPJFSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C(C)C)C(C)C)C)C)C1)C InChI=1S/C30H50O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h9,19,21,23,25-28,31H,8,10-18H2,1-7H3/t21-,23+,25+,26-,27+,28+,29+,30-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 23258264 BXGC0031175 1-phenyl-2,4-pentadiene C11H12 XIKDQDXWYVAHNF-HWKANZROSA-N C=C/C=C/Cc1ccccc1 InChI=1S/C11H12/c1-2-3-5-8-11-9-6-4-7-10-11/h2-7,9-10H,1,8H2/b5-3+ [(2E)-penta-2,4-dienyl]benzene 144.09 11018996 BXGC0031176 Taxumain B C32H46O14 DCSZTWVHEGOKTN-YKVHYYHUSA-N CC(=O)OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](OC(=O)C)[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)O)C)OC(=O)C)C(O)(C)C)C)OC(=O)C InChI=1S/C32H46O14/c1-14-23(43-17(4)35)12-32(30(8,9)40)25(14)27(39)29(46-20(7)38)31(10)24(44-18(5)36)11-22(42-16(3)34)21(13-41-15(2)33)26(31)28(32)45-19(6)37/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27-,28+,29+,31-,32+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate 654.29 5321724 BXGC0031177 Esculentic acid C30H46O6 CLXOLTFMHAXJST-GOYMLYASSA-N OC[C@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@](CC1)(C)C(=O)O)C(=O)O)C)C InChI=1S/C30H46O6/c1-25(23(33)34)12-14-30(24(35)36)15-13-28(4)18(19(30)16-25)6-7-21-26(2)10-9-22(32)27(3,17-31)20(26)8-11-29(21,28)5/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36)/t19-,20?,21-,22+,25-,26+,27+,28-,29-,30+/m1/s1 (2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid 502.33 187898 BXGC0031178 n.a C15H19Br3O3 ZDAHHEMGBUAIGE-AUBMDOSISA-N CC[C@H]([C@@H]1C[C@@H]([C@]2(O1)C[C@@H]1[C@H](O2)C[C@@H](O1)[C@H](C#C)Br)Br)Br InChI=1S/C15H19Br3O3/c1-3-8(16)10-5-12-13(19-10)7-15(21-12)14(18)6-11(20-15)9(17)4-2/h1,8-14H,4-7H2,2H3/t8-,9+,10+,11-,12+,13+,14-,15-/m0/s1 483.89 135022729 BXGC0031179 deoxydehydropodophyllotoxin C22H18O7 SSVGOUAYPDYOAE-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1c2C(=O)OCc2cc2c1cc1OCOc1c2 InChI=1S/C22H18O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h4-8H,9-10H2,1-3H3 394.11 10500814 CHEMBL518677 BXGC0031180 (2R)-Phellodensin F C26H30O10 BMYUIXRQCPBGKG-WNRSDRNQSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)O[C@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O10/c1-12(2)3-8-15-19(35-26-24(33)23(32)22(31)20(11-27)36-26)10-17(30)21-16(29)9-18(34-25(15)21)13-4-6-14(28)7-5-13/h3-7,10,18,20,22-24,26-28,30-33H,8-9,11H2,1-2H3/t18-,20-,22-,23+,24-,26-/m1/s1 (2R)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 502.18 11641873 BXGC0031181 n.a C8H14O5 UDLOAJGWSDUKME-ZCFIWIBFSA-N CCCCO[C@@H](C(=O)O)CC(=O)O InChI=1S/C8H14O5/c1-2-3-4-13-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/t6-/m1/s1 190.08 129384935 BXGC0031182 Hypaconitine C33H45NO10 FIDOCHXHMJHKRW-GKVQVCCJSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)C)[C@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28-,30+,31-,32+,33+/ 615.3 71749430 BXGC0031183 (S)-Zingerol C11H16O3 GTLGHKNKLRZSMO-QMMMGPOBSA-N COc1cc(CC[C@@H](O)C)ccc1O InChI=1S/C11H16O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-8,12-13H,3-4H2,1-2H3/t8-/m0/s1 4-[(3S)-3-hydroxybutyl]-2-methoxyphenol 196.11 71764450 BXGC0031184 Ferulenol C24H30O3 NJJDBBUWWOAOLD-UHFFFAOYSA-N CC(=CCc1c(=O)oc2c(c1O)cccc2)CCC=C(CCC=C(C)C)C InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3 4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one 366.22 54683686 BXGC0031185 ACMC-209rrm C12H18O OWUVDWLTQIPNLN-UHFFFAOYSA-N C1CC=CCCC2C(CCC=C1)O2 InChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3-6,11-12H,1-2,7-10H2 13-oxabicyclo[10.1.0]trideca-4,8-diene 178.14 79135 BXGC0031186 Noroxoagarofuran C14H22O2 GZGANJGCMJYOEK-SWHYSGLUSA-N O=C1CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C InChI=1S/C14H22O2/c1-12(2)10-6-8-13(3)7-4-5-11(15)14(13,9-10)16-12/h10H,4-9H2,1-3H3/t10-,13+,14+/m1/s1 222.16 12431535 BXGC0031187 (E)-2-Tridecyl-2-heptadecenal C30H58O WPASVKPMONFFCM-SJCQXOIGSA-N CCCCCCCCCCCCCC/C=C(\CCCCCCCCCCCCC)/C=O InChI=1S/C30H58O/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-30(29-31)27-25-23-21-19-17-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3/b30-28+ (E)-2-tridecylheptadec-2-enal 434.45 11122959 CHEMBL489549 BXGC0031188 Dihydropulegon C10H18O NFLGAXVYCFJBMK-VEDVMXKPSA-N C[C@@H]1CCC(C(=O)C1)C(C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9?/m1/s1 (5R)-5-methyl-2-propan-2-ylcyclohexan-1-one 154.14 10855697 BXGC0031189 n.a C34H42O19 FXDQDMASXJUNNI-IPXPKDGDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)27(40)21(13-35)50-34(32)49-14-22-28(41)29(42)31(44)33(51-22)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12,21-22,27-35,38-44H,13-14H2,1-4H3/b7-5+,8-6+/t21-,22-,27-,28-,29+,30 754.23 BXGC0031190 4alpha-deoxyphorbol 12-tiglate-13-isobutyrate (4a-dPE A) / isolated from Euphorbia amygdaloides ssp semiperfoliata C29H40O7 LIKKXXHSQQGZKK-YKRWSJRRSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C InChI=1S/C29H40O7/c1-9-15(4)26(33)35-24-17(6)28(34)20-10-16(5)22(31)19(20)11-18(13-30)12-21(28)23-27(7,8)29(23,24)36-25(32)14(2)3/h9-10,12,14,17,19-21,23-24,30,34H,11,13H2,1-8H3/b15-9+/t17-,19-,20-,21+,23-,24-,28+,29-/m1/s1 500.28 73351892 CHEMBL2375779 BXGC0031191 (15S,16R)-15-(Hydroxymethyl)-16-hydroxy-17-methylkauran-17-one C22H36O3 ZHQBBLCLYQVUIP-FXQCRCGESA-N OC[C@@H]1[C@]23CC[C@H]4[C@@]([C@@H]3CC[C@@H]([C@]1(O)C(=O)C)C2)(C)CCCC4(C)C InChI=1S/C22H36O3/c1-14(24)22(25)15-6-7-17-20(4)10-5-9-19(2,3)16(20)8-11-21(17,12-15)18(22)13-23/h15-18,23,25H,5-13H2,1-4H3/t15-,16-,17+,18-,20-,21-,22-/m1/s1 348.27 101664167 BXGC0031192 Methyldalbergin C17H14O4 BUZZVHCRHOIKOC-UHFFFAOYSA-N COc1cc2c(cc1OC)oc(=O)cc2c1ccccc1 InChI=1S/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3 6,7-dimethoxy-4-phenylchromen-2-one 282.09 1235191 CHEMBL3289675 BXGC0031193 n.a C14H14O5 XECOSGWOLIQEEO-AWEZNQCLSA-N OCc1ccc(o1)[C@H]1OCCc2c1cc(O)c(c2)O InChI=1S/C14H14O5/c15-7-9-1-2-13(19-9)14-10-6-12(17)11(16)5-8(10)3-4-18-14/h1-2,5-6,14-17H,3-4,7H2/t14-/m0/s1 262.08 BXGC0031194 n.a C15H24 UWEJZLPARNBCBM-UHFFFAOYSA-N C=CC1(C)CCCC(=C)CC1C=C(C)C InChI=1S/C15H24/c1-6-15(5)9-7-8-13(4)11-14(15)10-12(2)3/h6,10,14H,1,4,7-9,11H2,2-3,5H3 1-ethenyl-1-methyl-4-methylidene-2-(2-methylprop-1-enyl)cycloheptane 204.19 572161 BXGC0031195 1-iodohexadecane C16H33I KMWHQYDMBYABKL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCI InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3 1-iodohexadecane 352.16 11007 IHD CHEMBL1233571 BXGC0031196 isoshinanolone C11H12O3 YUPNHTWYVBHLMG-KSBSHMNSSA-N C[C@@H]1CC(=O)c2c([C@@H]1O)cccc2O InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1 (3R,4R)-4,8-dihydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one 192.08 443777 CHEMBL2023569 BXGC0031197 kaurenoic acid C20H30O2 NIKHGUQULKYIGE-SLBIIXIFSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16+,18-,19-,20-/m1/s1 302.22 92529179 BXGC0031198 1,6,7,11balpha-Tetrahydro-1alpha,7alpha-bis(4-hydroxyphenyl)benzo[6,7]cyclohepta[1,2,3-cd]benzofuran-4,6beta,8,10-tetrol C28H22O7 LHUHHURKGTUZHU-MUUFRUSVSA-N Oc1ccc(cc1)[C@@H]1Oc2c3[C@H]1c1cc(O)cc(c1[C@H]([C@@H](c3cc(c2)O)O)c1ccc(cc1)O)O InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28+/m1/s1 470.14 60065970 BXGC0031199 n.a C15H23Br2ClO JPQFUHCOKXIWBB-FMKNKJFCSA-N O[C@@H]1CC(=C)[C@@]2(C([C@@H]1Br)(C)C)CC[C@]([C@H](C2)Cl)(C)Br InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15-/m1/s1 411.98 BXGC0031200 trans-2-dodecene C12H24 ADOQBZAVKYCFOI-HWKANZROSA-N CCCCCCCCC/C=C/C InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5H,4,6-12H2,1-2H3/b5-3+ (E)-dodec-2-ene 168.19 5352911 BXGC0031201 (R)-1-[(4-Hydroxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinolin-7-ol C18H21NO4 JYAJBQJHKMFRHI-OAHLLOKOSA-N COc1c2CCN[C@@H](c2cc(c1OC)O)Cc1ccc(cc1)O InChI=1S/C18H21NO4/c1-22-17-13-7-8-19-15(9-11-3-5-12(20)6-4-11)14(13)10-16(21)18(17)23-2/h3-6,10,15,19-21H,7-9H2,1-2H3/t15-/m1/s1 (1R)-1-[(4-hydroxyphenyl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinolin-7-ol 315.15 101687011 BXGC0031202 n.a C10H21AsO7 GPGHDFGTUWSQOQ-VFCFLDTKSA-N OC[C@H](CO[C@H]1O[C@@H]([C@H]([C@@H]1O)O)C[As](=O)(C)C)O InChI=1S/C10H21AsO7/c1-11(2,16)3-7-8(14)9(15)10(18-7)17-5-6(13)4-12/h6-10,12-15H,3-5H2,1-2H3/t6-,7-,8-,9+,10+/m1/s1 328.05 BXGC0031203 Acronine C20H19NO3 SMPZPKRDRQOOHT-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)cccc1 InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3 6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one 321.14 345512 CHEMBL285852 BXGC0031204 N-Deacetylfinaconitine C30H42N2O9 RWSQAGKPXAUFSH-PPVHBNEVSA-N CCN1C[C@@]2(CCC(C34C1[C@@](O)(C[C@H]23)[C@@]1([C@@]2([C@@]4(O)C[C@@H](C2OC)[C@H](C1)OC)O)O)OC)OC(=O)c1ccccc1N InChI=1S/C30H42N2O9/c1-5-32-15-25(41-23(33)16-8-6-7-9-18(16)31)11-10-21(39-3)29-20(25)14-26(34,24(29)32)27(35)13-19(38-2)17-12-28(29,36)30(27,37)22(17)40-4/h6-9,17,19-22,24,34-37H,5,10-15,31H2,1-4H3/t17-,19+,20-,21?,22?,24?,25-,26+,27+,28-,29?,30+/m1/s1 574.29 5316363 BXGC0031205 Kazinol U C20H22O4 MVHAAGZZSATGDD-GOSISDBHSA-N CC(=CCc1c(ccc(c1O)O)[C@H]1CCc2c(O1)cc(cc2)O)C InChI=1S/C20H22O4/c1-12(2)3-7-16-15(8-9-17(22)20(16)23)18-10-5-13-4-6-14(21)11-19(13)24-18/h3-4,6,8-9,11,18,21-23H,5,7,10H2,1-2H3/t18-/m1/s1 4-[(2R)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol 326.15 46871902 50320308 CHEMBL1084746 BXGC0031206 Ajuforrestin B C20H22O4 YOJNWDYXALZJGT-SBKAZYGRSA-N CC1=C(C)C2=CC(=O)c3c([C@]2(CC1)C)c(O)c1c(c3O)[C@@H](CO1)C InChI=1S/C20H22O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7,10,22-23H,5-6,8H2,1-4H3/t10-,20+/m1/s1 (8S,11bS)-7,11-dihydroxy-3,4,8,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one 326.15 11174780 BXGC0031207 8-Benzyloxy-3,7-dimethyl-2-octenol C17H26O2 NGXLYCWBLKFWHS-UHFFFAOYSA-N OCC=C(CCCC(COCc1ccccc1)C)C InChI=1S/C17H26O2/c1-15(11-12-18)7-6-8-16(2)13-19-14-17-9-4-3-5-10-17/h3-5,9-11,16,18H,6-8,12-14H2,1-2H3 3,7-dimethyl-8-phenylmethoxyoct-2-en-1-ol 262.19 54110740 BXGC0031208 ginkgolide A C20H24O9 FPUXKXIZEIDQKW-XUYRAXNCSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18?,19-,20-/m1/s1 408.14 10431574 BXGC0031209 n.a C47H76O18 LJFZCZUFUTUNFN-FQHLSQRGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@H](C5(C)C)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C47H76O18/c1-20(2)21-10-15-47(17-16-45(6)22(28(21)47)8-9-26-44(5)13-12-27(49)43(3,4)25(44)11-14-46(26,45)7)42(59)65-40-34(55)30(51)29(50)24(62-40)19-60-39-36(57)32(53)37(23(18-48)61-39)63-41-35(56)31(52)33(54)38(58)64-41/h21-41,48-58H,1,8-19H2,2- 928.5 BXGC0031210 17-o-methylakagerine C21H26N2O2 SILDJCOKNNOTCC-RLWVPSLYSA-N C/C=C(\[C@H]1C[C@H](OC)n2c3[C@H](C1)N(C)CCc3c1c2cccc1)/C=O InChI=1S/C21H26N2O2/c1-4-14(13-24)15-11-19-21-17(9-10-22(19)2)16-7-5-6-8-18(16)23(21)20(12-15)25-3/h4-8,13,15,19-20H,9-12H2,1-3H3/b14-4-/t15-,19+,20+/m1/s1 338.2 10980672 CHEMBL462936 BXGC0031211 3-Phenylpiperidine C11H15N NZYBILDYPCVNMU-UHFFFAOYSA-N C1CCC(CN1)c1ccccc1 InChI=1S/C11H15N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-3,5-6,11-12H,4,7-9H2 3-phenylpiperidine 161.12 107207 50212380 CHEMBL1196278 BXGC0031212 7R-Hydroxy-14-Deoxyandrographolide C20H30O5 KNCLIXUHDVRNQB-UQZPWQSVSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1C[C@@H](O)C(=C)[C@H]2CCC1=CCOC1=O)C InChI=1S/C20H30O5/c1-12-14(5-4-13-7-9-25-18(13)24)19(2)8-6-17(23)20(3,11-21)16(19)10-15(12)22/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15-,16+,17-,19+,20+/m1/s1 4-[2-[(1S,3R,4aS,5R,6R,8aS)-3,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 350.21 24879275 CHEMBL466745 BXGC0031213 Artesunate C19H28O8 FIHJKUPKCHIPAT-XIIQFBLFSA-N OC(=O)CCC(=O)O[C@@H]1OC2O[C@@]3(C)CCC4[C@]2(C([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12?,13?,16-,17?,18-,19-/m1/s1 384.18 91746179 BXGC0031214 alstilobanine A C19H24N2O4 VDOQDOXJVIKQNH-KLRFSYFPSA-N COC(=O)[C@]1(CO)c2[nH]c3c(c2[C@H]([C@]2([C@@H]1CCNC2)O)C)cccc3 InChI=1S/C19H24N2O4/c1-11-15-12-5-3-4-6-13(12)21-16(15)18(10-22,17(23)25-2)14-7-8-20-9-19(11,14)24/h3-6,11,14,20-22,24H,7-10H2,1-2H3/t11-,14-,18+,19-/m1/s1 methyl (4aR,5S,11R,11aR)-11a-hydroxy-5-(hydroxymethyl)-11-methyl-2,3,4,4a,6,11-hexahydro-1H-pyrido[4,3-b]carbazole-5-carboxylate 344.17 24882591 CHEMBL457054 BXGC0031215 Cudratricusxanthone A C23H24O6 FUEJTEBWTNXAPG-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc1cc(O)c(c(c1c2=O)CC=C(C)C)O)O)(C)C InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3 2,3,6,8-tetrahydroxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one 396.16 11153672 50175016 CHEMBL200640 BXGC0031216 Eupteleasaponin IX C43H68O15 DVNCCXRTQIKJIN-OWSXKCRPSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@@]2(C)[C@@H](O)CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](CC2)(C)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C43H68O15/c1-21-29(46)30(47)32(49)36(56-21)58-34-25(19-54-22(2)44)57-35(33(50)31(34)48)55-20-40(5)26-10-13-42(7)27(39(26,4)12-11-28(40)45)9-8-23-24-18-38(3,53)14-16-43(24,37(51)52)17-15-41(23,42)6/h8,21,24-36,45-50,53H,9-20H2,1-7H3,(H,51,52)/t21- (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-te 824.46 101720865 BXGC0031217 n.a C29H46O2 OBQGEVWZIBSVFW-LAEWEXQZSA-N CC(=CCC[C@@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8,10,20,23-27H,7,9,11-18H2,1-6H3/t20-,23-,24-,25-,26-,27+,28-,29-/m0/s1 426.35 BXGC0031218 n.a C36H54O13 LCMWIUMVTSLZKP-RRBPSQHESA-N CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C36H54O13/c1-17-29(49-31-27(41)26(40)25(39)22(15-37)48-31)30(44-4)28(42)32(46-17)47-20-6-9-34(2)19(14-20)5-11-36-12-7-21(18-13-24(38)45-16-18)35(3,33(36)43)10-8-23(34)36/h13,17,19-23,25-32,37,39-42H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,25- 694.36 BXGC0031219 n.a C30H46O2 SZUDMWXOZWGGEJ-NQMCKSDRSA-N CC(=C[C@H]1C[C@@H](C)[C@H]2[C@H](O1)C[C@@]1([C@]2(C)CCC2=C1CC[C@H]1[C@]2(C)CCC(=O)C1(C)C)C)C InChI=1S/C30H46O2/c1-18(2)15-20-16-19(3)26-23(32-20)17-30(8)22-9-10-24-27(4,5)25(31)12-13-28(24,6)21(22)11-14-29(26,30)7/h15,19-20,23-24,26H,9-14,16-17H2,1-8H3/t19-,20+,23-,24-,26+,28-,29-,30+/m1/s1 438.35 BXGC0031220 2-amino-4-methoxyphenol C7H9NO2 TUADYTFWZPZZTP-UHFFFAOYSA-N COc1ccc(c(c1)N)O InChI=1S/C7H9NO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3 2-amino-4-methoxyphenol 139.06 1419108 50488 CHEMBL1622271 BXGC0031221 Patrinioside C21H36O10 HRAKXIGVAPGHEW-XHHYMNQSSA-N OC[C@H]1O[C@@H](OC[C@H]2[C@H](C[C@@H]([C@@]2(C)O)OC(=O)CC(C)C)C(=C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O10/c1-10(2)5-16(24)31-15-6-12(11(3)7-22)13(21(15,4)28)9-29-20-19(27)18(26)17(25)14(8-23)30-20/h10,12-15,17-20,22-23,25-28H,3,5-9H2,1-2,4H3/t12-,13+,14-,15+,17-,18+,19-,20-,21+/m1/s1 [(1S,2S,3R,4S)-2-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopentyl] 3-methylbutanoate 448.23 71461980 CHEMBL2152449 BXGC0031222 Hyptasienic Acid C30H46O4 YFLYOZWZPSYMPX-DCLYBNOZSA-N OCC1=CC([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)(C)C InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1 (3aS,5aR,5bS,7aS,10R,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid 470.34 14605533 CHEMBL1164447 BXGC0031223 Serratumin A C16H22O8 DLYSHNRKPFPELT-KPZGIQGDSA-N OC[C@@H]1OC2OCC(C2(C(=O)C1O)O)C(=C)CC/C=C(/C(=O)O)\C InChI=1S/C16H22O8/c1-8(4-3-5-9(2)14(20)21)10-7-23-15-16(10,22)13(19)12(18)11(6-17)24-15/h5,10-12,15,17-18,22H,1,3-4,6-7H2,2H3,(H,20,21)/b9-5+/t10?,11-,12?,15?,16?/m0/s1 (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid 342.13 5321272 BXGC0031224 chelerythrine C20H15NO4 JGUNQXPMULKFNY-UHFFFAOYSA-N COc1c(OC)ccc2c1cnc1c2ccc2c1cc1OCOc1c2 InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3 1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridine 333.1 443719 CHEMBL1182694 BXGC0031225 n.a C22H27N3O2 ANBXQOWFSKIIGC-HKUYNNGSSA-N C=CC(Cc1[nH]c2c(c1C[C@@H]1N=C(O)[C@H]3N(C1=O)CCC3)cccc2)(C)C InChI=1S/C22H27N3O2/c1-4-22(2,3)13-18-15(14-8-5-6-9-16(14)23-18)12-17-21(27)25-11-7-10-19(25)20(26)24-17/h4-6,8-9,17,19,23H,1,7,10-13H2,2-3H3,(H,24,26)/t17-,19-/m0/s1 365.21 BXGC0031226 n.a C31H50O3 IQZXDTWCPZRBPX-DWZJQIMFSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)C(=O)CC1)C)C)C InChI=1S/C31H50O3/c1-19-22(33)11-14-28(5)17-18-30(7)21(26(19)28)9-10-24-29(6)15-13-25(34-20(2)32)27(3,4)23(29)12-16-31(24,30)8/h19,21,23-26H,9-18H2,1-8H3/t19-,21-,23+,24-,25+,26-,28-,29+,30-,31-/m1/s1 470.38 BXGC0031227 3beta,6beta,13beta-Trihydroxy-11alpha,12alpha-epoxy-5alpha-oleanane-28-oic acid 28,13-lactone C30H46O5 JKOAMUFXXOUTGI-IVOHIXCDSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H](CC3)O)C)[C@@H]1O[C@@H]1[C@]13[C@@]2(C)CC[C@@]2([C@H]3CC(CC2)(C)C)C(=O)O1 InChI=1S/C30H46O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-22,31-32H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,26+,27-,28+,29+,30-/m1/s1 486.33 11691620 CHEMBL526687 BXGC0031228 (+)-6-hydroxymellein C10H10O4 DHLPMLVSBRRUGA-YFKPBYRVSA-N C[C@@H]1OC(=O)c2c(C1)cc(cc2O)O InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m0/s1 (3S)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one 194.06 14353462 CHEMBL446047 BXGC0031229 pinostrobin C16H14O4 ORJDDOBAOGKRJV-UHFFFAOYSA-N COc1cc2OC(CC(=O)c2c(c1)O)c1ccccc1 InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3 5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 270.09 4101463 CHEMBL210800 BXGC0031230 yamogenin C27H42O3 WQLVFSAGQJTQCK-CAKNJAFZSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 414.31 441900 CHEMBL400807 BXGC0031231 n.a C23H28O5 ORJQJZWWJUNMQV-ODTNPMSZSA-N CCCCCCCC(=O)[C@H]1C(=O)O[C@@]2([C@@H]1C=C1C=C(/C=C/C)OC=C1C2=O)C InChI=1S/C23H28O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14,18,20H,4,6-9,11H2,1-3H3/b10-5+/t18-,20+,23-/m1/s1 384.19 BXGC0031232 n.a C29H40O7 OVQKIGINDINJJT-DUYJRRQZSA-N O=C1OCC(=C1)C1=CC[C@]23[C@]1(C)CC[C@H]1[C@@]3(O2)CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@@H](O)[C@H]([C@H](O1)C)O InChI=1S/C29H40O7/c1-16-25(32)21(30)14-24(34-16)35-19-5-8-26(2)18(13-19)4-10-28-22(26)7-9-27(3)20(6-11-29(27,28)36-28)17-12-23(31)33-15-17/h6,12,16,18-19,21-22,24-25,30,32H,4-5,7-11,13-15H2,1-3H3/t16-,18-,19+,21-,22-,24+,25+,26+,27-,28+,29-/m1/s1 500.28 BXGC0031233 Umbelliprenin C24H30O3 GNMUGVNEWCZUAA-WOWYBKFKSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ 7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one 366.22 1781413 50143435 CHEMBL156127 BXGC0031234 Sitostanyl ferulate C39H60O4 RAKOKKNCCBUUMP-HNBUMGCJSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)/C=C/c1ccc(c(c1)OC)O)C InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31+,32-,33+,34+,3 [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 592.45 11227138 CHEMBL3799886 BXGC0031235 n.a C30H48O3 VNOKAWVKCFUZGK-PUFFNIGPSA-N O=C1C=C2C[C@]3(C)CC[C@H]4[C@]([C@@H]3CC[C@@H]2[C@@]2([C@@H]1C(C)(C)[C@H](CC2)O)C)(C)CC[C@@H](C4(C)C)O InChI=1S/C30H48O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-25,32-33H,8-15,17H2,1-7H3/t19-,21+,22+,23-,24-,25-,28-,29+,30-/m0/s1 456.36 BXGC0031236 18-Norabieta-8,11,13-triene-4,15-diol C19H28O2 NYEXXEJYGVAGEE-BHIYHBOVSA-N C[C@@]1(O)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C InChI=1S/C19H28O2/c1-17(2,20)14-7-8-15-13(12-14)6-9-16-18(15,3)10-5-11-19(16,4)21/h7-8,12,16,20-21H,5-6,9-11H2,1-4H3/t16-,18-,19-/m1/s1 (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol 288.21 11709045 BXGC0031237 n.a C17H18O4 BGAUUWVYUBCVGR-MJWVCXPYSA-N O[C@H]1C=C[C@]23[C@H](C1)[C@H](C[C@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C17H18O4/c18-11-1-2-17-12(6-11)10(5-16(17)19)3-9-4-14-15(7-13(9)17)21-8-20-14/h1-2,4,7,10-12,16,18-19H,3,5-6,8H2/t10-,11-,12+,16+,17+/m0/s1 286.12 BXGC0031238 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside C27H30O14 UMBHTGLJTANWCB-ICXAYODDSA-N OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(c2C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O14/c1-8-14(6-13-16(17(8)30)20(33)11-4-3-10(29)5-12(11)19(13)32)39-27-25(23(36)21(34)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,21-31,34-37H,7H2,1-2H3/t9-,15+,18-,21+,22+,23-,24+,25+,26-,27+/m0/s1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2-methylanthracene-9,10-dione 578.16 57335470 BXGC0031239 digicitrin C21H22O10 GIEYELPGDHOPHM-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC InChI=1S/C21H22O10/c1-25-11-8-9(7-10(22)16(11)26-2)15-18(27-3)13(23)12-14(24)19(28-4)21(30-6)20(29-5)17(12)31-15/h7-8,22,24H,1-6H3 5-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one 434.12 10071564 CHEMBL470677 BXGC0031240 (2S)-2'-Methoxykurarinone C27H32O6 KTAQQSUPNZAWEY-OSPHWJPCSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1OC)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1 (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 452.22 11982641 50377944 CHEMBL496451 BXGC0031241 3-Oxofabiaimbricatan C15H24O2 CRCZCBACTUVJBA-LPTSXCQYSA-N C[C@@H]1CC[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(O)(C)C InChI=1S/C15H24O2/c1-9-5-6-13(15(3,4)17)12-7-10(2)14(16)8-11(9)12/h7,9,11-13,17H,5-6,8H2,1-4H3/t9-,11+,12+,13-/m1/s1 (4aR,5R,8R,8aS)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one 236.18 101672521 BXGC0031242 Italicene C15H24 BWAXOYJGXIEEOE-UHFFFAOYSA-N CC1=CC2C3(CC1)C(C)CCC3C2(C)C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3 204.19 15690922 BXGC0031243 n.a C39H62O12 ZUMDKMTZYHACBK-UJVHZNLISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26- 722.42 BXGC0031244 Kanzonol B C20H18O4 TUHJQMZJOMZXJO-XVNBXDOJSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3/b7-3+ (E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one 322.12 10881804 50441631 CHEMBL561840 BXGC0031245 n.a C55H94O6 SUQGTOITBSWTMP-YYPGOVJKSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C=C\C=C/CCCC InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8,11,13,16-17,19-20,22,25-28,52H,4-7,9-10,12,14-15,18,21,23-2 850.71 BXGC0031246 Gibberellin A4 C19H24O5 RSQSQJNRHICNNH-OZGZIUBOSA-N C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)O)[C@@](C)([C@H](CC1)O)C(=O)O3 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13+,14+,17+,18-,19+/m0/s1 332.16 3034393 BXGC0031247 Delamide C13H16N2O4 VISDUEJJQYPGIZ-UHFFFAOYSA-N COC(=O)c1ccccc1N=C(C(CC(=N)O)C)O InChI=1S/C13H16N2O4/c1-8(7-11(14)16)12(17)15-10-6-4-3-5-9(10)13(18)19-2/h3-6,8H,7H2,1-2H3,(H2,14,16)(H,15,17) methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate 264.11 5316476 BXGC0031248 1'-Hydroxychavicol acetate C11H12O3 GKYVDAMMLMMJGZ-NSHDSACASA-N C=C[C@@H](c1ccc(cc1)OC(=O)C)O InChI=1S/C11H12O3/c1-3-11(13)9-4-6-10(7-5-9)14-8(2)12/h3-7,11,13H,1H2,2H3/t11-/m0/s1 [4-[(1S)-1-hydroxyprop-2-enyl]phenyl] acetate 192.08 21119823 CHEMBL322787 BXGC0031249 Thevetin A C42H64O19 WPNLWBRKPZXVGD-GYIAGQOQSA-N CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CCC3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11, (3S,5R,10R,13R,14S)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1 872.4 11968994 BXGC0031250 benzoylmesaconine C31H43NO10 PULWZCUZNRVAHT-JQGYJHISSA-N COC[C@@]12CN(C)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20?,21+,22-,23?,24+,25-,26+,28+,29-,30?, 589.29 78358527 BXGC0031251 Quercetin Glucuronide C21H18O13 DUBCCGAQYVUYEU-ZUGPOPFOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 478.07 5274585 CHEMBL520546 BXGC0031252 n.a C21H18O13 DUBCCGAQYVUYEU-ZUGPOPFOSA-O OC(=O)[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[OH2+])c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/p+1/t14-,15-,16+,19-,21+/m0/s1 479.08 BXGC0031253 Niazicinin A C17H23NO8 RHLFBIFJRZNCRZ-QOYUQHOESA-N COC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)O InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)/t9-,13-,14+,15-,16-/m0/s1 [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-[(methoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate 369.14 101920262 BXGC0031254 Cyclopropane, propyl- C6H12 MWVPQZRIWVPJCA-UHFFFAOYSA-N CCCC1CC1 InChI=1S/C6H12/c1-2-3-6-4-5-6/h6H,2-5H2,1H3 propylcyclopropane 84.09 17014 BXGC0031255 n.a C15H26O ITCKYIKWIXYNIJ-MIARRUSLSA-N C=C/C(=C\[C@H]1C[C@H](C)CC[C@H]1C(O)(C)C)/C InChI=1S/C15H26O/c1-6-11(2)9-13-10-12(3)7-8-14(13)15(4,5)16/h6,9,12-14,16H,1,7-8,10H2,2-5H3/b11-9-/t12-,13+,14-/m1/s1 222.2 BXGC0031256 Quercetin 3-O-malonylglucoside C24H22O15 NBQPHANHNTWDML-UJKBSQBPSA-N OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 550.1 5282159 BXGC0031257 n.a C19H28O3 DUWWNIVFAFUPOW-GCORZJBRSA-N O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2 InChI=1S/C19H28O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h12-16,21H,3-10H2,1-2H3/t12-,13+,14-,15-,16+,18+,19+/m0/s1 304.2 BXGC0031258 osmanthuside B6 C29H36O13 NACKALNITXFLJE-KWZXHGFLSA-N O=C(OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C29H36O13/c1-15-22(33)24(35)25(36)29(40-15)42-27-23(34)20(14-39-21(32)11-6-16-2-7-18(30)8-3-16)41-28(26(27)37)38-13-12-17-4-9-19(31)10-5-17/h2-11,15,20,22-31,33-37H,12-14H2,1H3/b11-6+/t15-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1 [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 592.22 10054173 CHEMBL449440 BXGC0031259 n.a C19H32O3 CFANLWSFFYHZDD-XHBYKKGQSA-N CCCCC[C@H](/C=C/C=C\CCCC/C=C/CC(=O)OC)O InChI=1S/C19H32O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10-11,13-14,16,18,20H,3-7,9,12,15,17H2,1-2H3/b10-8-,14-11+,16-13+/t18-/m1/s1 308.24 BXGC0031260 30-Oxopseudotaraxasterol C30H48O2 PJTLWGFAJYTCDB-WWXACCNBSA-N O=CC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O2/c1-19-20(18-31)10-13-27(4)16-17-29(6)21(25(19)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h10,18-19,21-25,32H,8-9,11-17H2,1-7H3/t19-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 440.37 131849190 BXGC0031261 Cathafuran B C24H26O4 RIKHTPZRKHGXPO-UHFFFAOYSA-N CC(=CCc1c(O)cc(cc1c1oc2c(c1)ccc(c2CC=C(C)C)O)O)C InChI=1S/C24H26O4/c1-14(2)5-8-18-20(12-17(25)13-22(18)27)23-11-16-7-10-21(26)19(24(16)28-23)9-6-15(3)4/h5-7,10-13,25-27H,8-9H2,1-4H3 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol 378.18 44139000 CHEMBL561161 BXGC0031262 n.a C31H47NO10 GZSSPNHSNCDCBT-OEWWCOPMSA-N CC[C@@H](CC(=O)O[C@H]1[C@H](O)C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@H]1[C@H](O)C[C@@H]2/C(=C/CC(=N)O)/C)C)C)O InChI=1S/C31H47NO10/c1-6-16(34)11-23(38)42-28-21(36)13-30(4)18(27(28)41-15(3)33)9-8-17-24-20(35)12-19(14(2)7-10-22(32)37)31(24,5)29(40)26(39)25(17)30/h7,16-21,24-28,34-36,39H,6,8-13H2,1-5H3,(H2,32,37)/b14-7+/t16-,17-,18-,19+,20+,21+,24+,25+,26-,27+,28-,30 593.32 BXGC0031263 Ursolaldehyde C30H48O2 STHRNDDZYFUIDO-OSQDELBUSA-N O=C[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde 440.37 10321055 CHEMBL487413 BXGC0031264 Barbatine D C34H38N2O9 HYHZABLEZGMFII-CCZGNDFLSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(=CC[C@H]([C@@H]2[C@@]2([C@@]1(C)O[C@@]1(COC(=O)C1)CC2)C)OC(=O)c1cccnc1)C InChI=1S/C34H38N2O9/c1-20-10-11-24(43-29(39)22-8-6-14-35-17-22)26-31(3)12-13-34(16-25(38)41-19-34)45-33(31,5)28(42-21(2)37)27(32(20,26)4)44-30(40)23-9-7-15-36-18-23/h6-10,14-15,17-18,24,26-28H,11-13,16,19H2,1-5H3/t24-,26-,27+,28+,31-,32+,33+,34+/m1/s1 [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate 618.26 44604898 CHEMBL3577083 BXGC0031265 euphoheliosnoid D C29H36O8 LRHZYZQQBGOKEN-YZQLQQNVSA-N CC(=O)O[C@]12C[C@@H]([C@@H]([C@@H]1/C=C(\C)/[C@H](O)CC(=O)C([C@H](/C=C(/C2=O)\C)O)(C)C)OC(=O)c1ccccc1)C InChI=1S/C29H36O8/c1-16-12-21-25(36-27(35)20-10-8-7-9-11-20)18(3)15-29(21,37-19(4)30)26(34)17(2)13-23(32)28(5,6)24(33)14-22(16)31/h7-13,18,21-23,25,31-32H,14-15H2,1-6H3/b16-12+,17-13+/t18-,21-,22+,23-,25-,29+/m0/s1 [(1S,2S,3aR,5E,7S,11R,12E,13aS)-3a-acetyloxy-7,11-dihydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate 512.24 16079976 BXGC0031266 Lucidioline C16H25NO2 PGFDCVXTDHLBKG-UHFFFAOYSA-N CC1CC2C(O)C(C3C4(C1)C2=CCCN4CCC3)O InChI=1S/C16H25NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h4,10-11,13-15,18-19H,2-3,5-9H2,1H3 263.19 609119 BXGC0031267 n.a C20H30O2 VPJVJMGXZXEERF-GKUAIFFXSA-N O=C/C/1=C/[C@@H]2[C@H](C2(C)C)CC/C(=C/CC/C(=C/C[C@H]1O)/C)/C InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12-13,17-19,22H,5,7-8,10-11H2,1-4H3/b14-6+,15-9+,16-12-/t17-,18-,19-/m1/s1 (1R,4E,8E,11R,12E,14R)-11-hydroxy-4,8,15,15-tetramethylbicyclo[12.1.0]pentadeca-4,8,12-triene-12-carbaldehyde 302.22 42623960 BXGC0031268 retrorsine C18H25NO6 BCJMNZRQJAVDLD-UHFFFAOYSA-N CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3 351.17 267891 BXGC0031269 Chikusetsusaponin-Ib C53H84O23 ZGUGZUGPYPBJAQ-CGGDTZFRSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-38(65)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-39(66)35(62)40(73-43-36(63)32(59)26(21-56)69-43)41(74-46)42(67)75-44-37(64)33(60)30(57)24(1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,1 1088.54 54587154 CHEMBL1773986 BXGC0031270 bufogargarizin B C25H30O8 WWKOGBJRFKUZLX-CXIUOPKFSA-N O[C@H]1C[C@@H]2[C@@](C1)(O)CC[C@@H]1[C@@H](C2=O)CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C InChI=1S/C25H30O8/c1-12(26)32-21-19(13-3-4-18(28)31-11-13)23(2)7-5-15-16(25(23)22(21)33-25)6-8-24(30)10-14(27)9-17(24)20(15)29/h3-4,11,14-17,19,21-22,27,30H,5-10H2,1-2H3/t14-,15-,16+,17-,19-,21+,22+,23+,24+,25+/m0/s1 458.19 49818153 BXGC0031271 WURCS=2.0/2,3,2/[a1122h-1a_1-5][a1122h-1b_1-5]/1-2-2/a4-b1_b4-c1 C18H32O16 FYGDTMLNYKFZSV-FMROQHSXSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11+,12+,13+,14-,15-,16+,17+,18+/m1/s1 (2S,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 91854746 BXGC0031272 2-oxo-3-(methylthio)propanal oxime C4H7NO2S UJQBJDWFMFBDLF-GORDUTHDSA-N CSCC(=O)/C=N/O InChI=1S/C4H7NO2S/c1-8-3-4(6)2-5-7/h2,7H,3H2,1H3/b5-2+ (1E)-1-hydroxyimino-3-methylsulfanylpropan-2-one 133.02 44377758 CHEMBL167567 BXGC0031273 Taibaienoside I C51H82O18 KHJOAMACTMVVSI-INNZOIJBSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O InChI=1S/C51H82O18/c1-9-10-21-63-41(61)40-39(67-42-36(58)33(55)28(24-53)64-42)35(57)38(60)44(68-40)66-31-14-15-48(6)29(47(31,4)5)13-16-50(8)30(48)12-11-25-26-22-46(2,3)17-19-51(26,20-18-49(25,50)7)45(62)69-43-37(59)34(56)32(54)27(23-52)65-43/h11,26-40,42- butyl (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)- 982.55 54584223 CHEMBL1773981 BXGC0031274 alvaxanthone C23H24O6 IXUNODGMZUQIQP-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)c(cc1CC=C(C)C)O)(C)C InChI=1S/C23H24O6/c1-6-23(4,5)18-13(24)10-15-17(21(18)28)20(27)16-12(8-7-11(2)3)9-14(25)19(26)22(16)29-15/h6-7,9-10,24-26,28H,1,8H2,2-5H3 1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)xanthen-9-one 396.16 12305823 CHEMBL478937 BXGC0031275 (+)-buxapapillinine C37H52N2O6 QRARTDSIPPBUHA-LAQXXDHZSA-N CC(=O)O[C@H]1C[C@@H]2[C@@]3(CC4=C[C@H]([C@@H](C([C@H]14)(C)C)N=C(c1ccccc1)O)OC(=O)C)O[C@H]3C[C@]1([C@@]2(C)CC[C@@H]1[C@@H](N(C)C)C)C InChI=1S/C37H52N2O6/c1-21(39(8)9)26-15-16-35(6)29-18-27(43-22(2)40)31-25(19-37(29)30(45-37)20-36(26,35)7)17-28(44-23(3)41)32(34(31,4)5)38-33(42)24-13-11-10-12-14-24/h10-14,17,21,26-32H,15-16,18-20H2,1-9H3,(H,38,42)/t21-,26+,27-,28+,29-,30-,31-,32-,35-,36+ 620.38 21591143 CHEMBL508669 BXGC0031276 (+)-4,4'-Dimethoxydalbergione C17H16O4 FSNITHOUQGJHTR-CYBMUJFWSA-N COc1ccc(cc1)[C@H](C1=CC(=O)C(=CC1=O)OC)C=C InChI=1S/C17H16O4/c1-4-13(11-5-7-12(20-2)8-6-11)14-9-16(19)17(21-3)10-15(14)18/h4-10,13H,1H2,2-3H3/t13-/m1/s1 2-methoxy-5-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]cyclohexa-2,5-diene-1,4-dione 284.1 51432402 BXGC0031277 (4R)-Epicatechin benzylthioether C22H20O6S YYEFTOIQHQHUQZ-BHDDXSALSA-N O[C@H]1[C@H](Oc2c([C@H]1SCc1ccccc1)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C22H20O6S/c23-14-9-17(26)19-18(10-14)28-21(13-6-7-15(24)16(25)8-13)20(27)22(19)29-11-12-4-2-1-3-5-12/h1-10,20-27H,11H2/t20-,21+,22+/m0/s1 (2R,3S,4R)-4-benzylsulfanyl-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 412.1 13990901 BXGC0031278 Rhazine C21H26N2O3 OFQWNEQERHWDMW-MHZKAKLGSA-N C/C=C/1\CN2[C@H]3C[C@@H]1C([C@@H]2CC1C3Nc2c1cccc2)(CO)C(=O)OC InChI=1S/C21H26N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,14-15,17-19,22,24H,8-11H2,1-2H3/b12-3+/t14?,15-,17-,18-,19?,21?/m0/s1 354.19 6398565 BXGC0031279 Meliatoosenin Q C35H48O9 OEJABDKKODLSEA-ICVOCXGGSA-N COC(C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)C[C@@H]([C@H]1O2)c1ccoc1)OC3)C)OC(=O)C)OC InChI=1S/C35H48O9/c1-10-18(2)32(37)43-25-15-24(42-20(4)36)33(5)17-41-29-30(33)34(25,6)23(14-26(38-8)39-9)35(7)27-19(3)13-22(21-11-12-40-16-21)28(27)44-31(29)35/h10-12,16,22-26,28-31H,13-15,17H2,1-9H3/b18-10+/t22-,23-,24-,25+,28-,29-,30+,31-,33-,34+,35-/m1 612.33 56950763 BXGC0031280 Sulfoorientalol A C15H26O4S PQQXTQLPHMIWHX-BARDWOONSA-N CC(C1=C[C@H]2[C@H]([C@](CC1)(C)O)CC[C@]2(C)S(=O)(=O)O)C InChI=1S/C15H26O4S/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,13(12)9-11)20(17,18)19/h9-10,12-13,16H,5-8H2,1-4H3,(H,17,18,19)/t12-,13+,14-,15+/m1/s1 (1S,3aR,4R,8aS)-4-hydroxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1-sulfonic acid 302.16 10017818 BXGC0031281 Humulene diepoxide A C15H24O2 UFBUQKAQYQDEOE-BADLRYISSA-N CC1(C)/C=C/CC2(C)O[C@H]2CCC2([C@@H](C1)O2)C InChI=1S/C15H24O2/c1-13(2)7-5-8-14(3)11(16-14)6-9-15(4)12(10-13)17-15/h5,7,11-12H,6,8-10H2,1-4H3/b7-5+/t11-,12+,14?,15?/m0/s1 236.18 91750742 BXGC0031282 Z,Z,Z-1,4,6,9-Nonadecatetraene C19H32 RUMHNRJFLJGRNU-FVRZMWRVSA-N CCCCCCCCC/C=C\C/C=C\C=C/CC=C InChI=1S/C19H32/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,7,9,11,13,17,19H,1,4-6,8,10,12,14-16,18H2,2H3/b9-7-,13-11-,19-17- (4Z,6Z,9Z)-nonadeca-1,4,6,9-tetraene 260.25 5362676 BXGC0031283 Longifolicin C35H64O6 NQASYAKOVOEALH-MDLOPQGCSA-N CCCCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(37)33-25-26-34(41-33)32(38)24-23-30(36)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30?,31?,32?,33?,34?/m0/s1 (2S)-4-[8,11-dihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one 580.47 9985679 BXGC0031284 (2Alpha,3Beta,17R*,18Beta)-23-O-(Trans-Caffeoyl)-19(18->17)-Abeo-28-Norolean-12-Ene-2,3,18-Triol C38H54O7 QSFNJGZYMRKGFE-ACCOSBQHSA-N O=C(OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2O)CCC(C1)(C)C)C)C)/C=C/c1ccc(c(c1)O)O InChI=1S/C38H54O7/c1-33(2)15-17-38(21-33)18-16-36(5)24(31(38)43)9-11-29-34(3)20-27(41)32(44)35(4,28(34)13-14-37(29,36)6)22-45-30(42)12-8-23-7-10-25(39)26(40)19-23/h7-10,12,19,27-29,31-32,39-41,43-44H,11,13-18,20-22H2,1-6H3/b12-8+/t27-,28-,29-,31-,32+,34+, [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 622.39 76324770 CHEMBL3104849 BXGC0031285 malvidin 3-rutinoside C29H34O16 YCDMGCUGMVVWAB-PBTGETTJSA-O COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)O InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1/t10?,19?,20-,22+,23-,24?,25?, (2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 640.2 44256981 BXGC0031286 Turgorin C13H16O13S PCNPDUJUHNLVNS-YANYRWCTSA-M O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COS(=O)(=O)O)Oc1c([O-])cc(cc1O)C(=O)O InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-1/t7-,8-,9+,10-,13+/m1/s1 5-carboxy-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyphenolate 411.02 442990 BXGC0031287 6-o-(4-methoxybenzoyl)ajugol C23H30O11 TYZRNRJFBKBHEC-ANWGMTKTSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H30O11/c1-23(29)9-14(32-20(28)11-3-5-12(30-2)6-4-11)13-7-8-31-21(16(13)23)34-22-19(27)18(26)17(25)15(10-24)33-22/h3-8,13-19,21-22,24-27,29H,9-10H2,1-2H3/t13-,14+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1 [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-methoxybenzoate 482.18 11477204 BXGC0031288 3'-Hydroxy-4'-methoxy-7-(6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy)isoflavone C27H30O14 YMFHPDSLZLTSMC-MFYRMPRMSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O14/c1-36-17-5-2-12(6-16(17)29)15-8-37-18-7-13(3-4-14(18)20(15)30)40-25-23(33)22(32)21(31)19(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one 578.16 73603978 CHEMBL3092852 BXGC0031289 Costic acid C15H22O2 UJQGVDNQDFTTLZ-VNHYZAJKSA-N C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12-13H,1-2,4-9H2,3H3,(H,16,17)/t12-,13+,15-/m1/s1 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid 234.16 6451579 CHEMBL486398 BXGC0031290 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene C12H6S QVLQCDBLHFENOC-UHFFFAOYSA-N C=CC#Cc1ccc(s1)C#CC#C InChI=1S/C12H6S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h1,4,9-10H,2H2 2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene 182.02 5315560 BXGC0031291 Tanshinone Iia Sulfonate C19H18O6S.Na AZEZEAABTDXEHR-UHFFFAOYSA-M O=C1c2c(ccc3c2CCCC3(C)C)c2c(C1=O)c(C)c(o2)S(=O)(=O)[O-].[Na+] InChI=1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24);/q;+1/p-1 sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonate 373.07 23669322 CHEMBL1473252 BXGC0031292 22,23-dihydroergosterol C28H46O ZKQRGSXITBHHPC-VVQHAZRASA-N O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 (3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 398.35 5326970 BXGC0031293 n.a C21H36O9 WJJHEMITTPIKAP-RHBYGOJHSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](C[C@H]([C@@]3([C@@H]2C(=CC[C@H]3O)C)C)O)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O9/c1-9-5-6-12(23)21(4)13(24)7-10(20(2,3)28)18(14(9)21)30-19-17(27)16(26)15(25)11(8-22)29-19/h5,10-19,22-28H,6-8H2,1-4H3/t10-,11+,12+,13+,14+,15+,16-,17+,18+,19-,21+/m0/s1 432.24 BXGC0031294 Epimedokoreanin B C25H26O6 QLZMBCVLWOJASJ-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O)C InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-12,26-27,29-30H,7-8H2,1-4H3 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one 422.17 21147600 BXGC0031295 Rosmarinine C18H27NO6 YEXVXKIMPBHRQR-WCIBSUBMSA-N C/C=C\1/CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2O InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4- 353.18 12315046 CHEMBL1985054 BXGC0031296 (Z)-3-(4-Hydroxy-3,5-Dimethoxybenzylidene)Indolin-2-One C17H15NO4 YSERLISPSDGHNH-GHXNOFRVSA-N COc1cc(/C=C/2\C(=Nc3c2cccc3)O)cc(c1O)OC InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)/b12-7- (3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one 297.1 2437106 50156385 CHEMBL2163553 BXGC0031297 orientaloside C25H32O13 PFGAJVHSRWCMOQ-PKCJLHEISA-N OC[C@H]1O[C@@H](Oc2cccc3c2c(O)c(c(c3)C)C(=O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C25H32O13/c1-9-6-11-4-3-5-12(16(11)19(31)15(9)10(2)28)35-25-22(34)23(18(30)14(8-27)37-25)38-24-21(33)20(32)17(29)13(7-26)36-24/h3-6,13-14,17-18,20-27,29-34H,7-8H2,1-2H3/t13-,14-,17-,18-,20+,21-,22-,23+,24+,25-/m1/s1 1-[8-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3-methylnaphthalen-2-yl]ethanone 540.18 101093582 BXGC0031298 3alpha-[(E)-3-(3-Methoxy-4-hydroxyphenyl)acryloyloxy]-14,15-didehydrotaraxerane C40H58O4 HKZGZNSIWGBZTM-HYKDSIGMSA-N COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@]3(C2=CC[C@@]2([C@H]3CC(C)(C)CC2)C)C)C)C)ccc1O InChI=1S/C40H58O4/c1-35(2)22-23-37(5)18-14-30-39(7)19-15-29-36(3,4)33(44-34(42)13-11-26-10-12-27(41)28(24-26)43-9)17-21-38(29,6)31(39)16-20-40(30,8)32(37)25-35/h10-14,24,29,31-33,41H,15-23,25H2,1-9H3/b13-11+/t29-,31+,32+,33+,37-,38-,39-,40+/m0/s1 [(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 602.43 11192718 CHEMBL502953 BXGC0031299 Chalepin C19H22O4 JCDLLLXYAICSQV-MRXNPFEDSA-N C=CC(c1cc2cc3C[C@@H](Oc3cc2oc1=O)C(O)(C)C)(C)C InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m1/s1 (2R)-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one 314.15 17753871 50240591 CHEMBL67815 BXGC0031300 Boc-D-Trp-OH C16H20N2O4 NFVNYBJCJGKVQK-CYBMUJFWSA-N OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N=C(OC(C)(C)C)O InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1 (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid 304.14 111050 50043815 CHEMBL65670 BXGC0031301 Trigonostemine A C21H15N3O2 PGGWEUVCQQRYQR-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1C(=O)c1c[nH]c2c1cccc2 InChI=1S/C21H15N3O2/c1-26-12-6-7-14-15-8-9-22-20(19(15)24-18(14)10-12)21(25)16-11-23-17-5-3-2-4-13(16)17/h2-11,23-24H,1H3 1H-indol-3-yl-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone 341.12 57345601 CHEMBL1957108 BXGC0031302 n.a C18H24O5 DCFSJMWNJKXQCQ-UCMVZMLTSA-N CO[C@@H]1C=C(C)Cc2occ(c2C(=O)[C@@H]([C@H](C1)C)OC(=O)C)C InChI=1S/C18H24O5/c1-10-6-14(21-5)8-11(2)18(23-13(4)19)17(20)16-12(3)9-22-15(16)7-10/h6,9,11,14,18H,7-8H2,1-5H3/t11-,14+,18+/m0/s1 320.16 BXGC0031303 Citrusin I C34H53N7O9 LZVXYGLCVNPQDY-ITUDXDSCSA-N CC[C@@H]([C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C(CN=C([C@@H](N=C([C@@H](N=C1O)C)O)[C@H](O)C)O)O)[C@H](O)C)C InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,3 (3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(2S)-butan-2-yl]-3,18-bis[(1R)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone 703.39 15232519 BXGC0031304 (2E,4E,12E)-13-(1,3-Benzodioxole-5-yl)-2,4,12-tridecatrienoic acid isobutyl ester C24H32O4 GGTOOCSBWYVXHC-AUVZEZIHSA-N CC(COC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)C InChI=1S/C24H32O4/c1-20(2)18-26-24(25)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3/b10-8+,13-11+,14-12+ 2-methylpropyl (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,4,12-trienoate 384.23 101066120 BXGC0031305 Liguhodgsonal C14H16O2 DOXGAJNACWJRHA-SNVBAGLBSA-N O=Cc1cc(O)cc2c1C[C@@H](CC2)C(=C)C InChI=1S/C14H16O2/c1-9(2)10-3-4-11-5-13(16)6-12(8-15)14(11)7-10/h5-6,8,10,16H,1,3-4,7H2,2H3/t10-/m1/s1 (7R)-3-hydroxy-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalene-1-carbaldehyde 216.12 14681764 BXGC0031306 Myricitrin C21H20O12 DCYOADKBABEMIQ-JKLLYOAQSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6?,14-,17?,18-,21-/m0/s1 5,7-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 464.1 44259441 BXGC0031307 n.a C15H26O YNNJFMVUKVSHRB-GVGGZLBUSA-N CC1=CCC(C)(C)[C@H]2[C@@](CC1)(O)[C@H](C)CC2 InChI=1S/C15H26O/c1-11-7-9-14(3,4)13-6-5-12(2)15(13,16)10-8-11/h7,12-13,16H,5-6,8-10H2,1-4H3/b11-7-/t12-,13+,15+/m1/s1 222.2 BXGC0031308 bruceine C C28H36O12 KCVFVYXSNLKEHU-GCYJJSSNSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(\C(O)(C)C)/C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C28H36O12/c1-11(25(3,4)36)7-16(30)40-19-21-27-10-38-28(21,24(35)37-6)22(33)18(32)20(27)26(5)9-14(29)17(31)12(2)13(26)8-15(27)39-23(19)34/h7,13,15,18-22,31-33,36H,8-10H2,1-6H3/b11-7-/t13-,15+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1 564.22 54601803 BXGC0031309 3'-Hydroxy-4'-methoxy-4'-dehydroxynyasol C18H18O3 QGQNWQZNFRNVLW-QPJJXVBHSA-N C=CC(c1ccc(c(c1)O)OC)/C=C/c1ccc(cc1)O InChI=1S/C18H18O3/c1-3-14(7-4-13-5-9-16(19)10-6-13)15-8-11-18(21-2)17(20)12-15/h3-12,14,19-20H,1H2,2H3/b7-4+ 5-[(1E)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]-2-methoxyphenol 282.13 11312084 BXGC0031310 1-[3-(beta-D-Glucopyranosyloxy)-4,5-dihydroxyphenyl]ethanone C14H18O9 QLFNMRWROGMDLF-RGCYKPLRSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O9/c1-5(16)6-2-7(17)10(18)8(3-6)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3/t9-,11-,12+,13-,14-/m1/s1 1-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 330.1 71593490 BXGC0031311 prednisolone acetate C23H30O6 LRJOMUJRLNCICJ-PBSBYMMBSA-N CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18?,20+,21-,22-,23-/m0/s1 [2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate 402.2 13018150 BXGC0031312 Codeine C18H21NO3 OROGSEYTTFOCAN-KEMUOJQUSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@H]1O)C InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1 (4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 299.15 5324288 BXGC0031313 AXVHXJQWKAFHQW-UHFFFAOYSA-N C10H14O AXVHXJQWKAFHQW-UHFFFAOYSA-N O=CC1=C(C)CC=CC1(C)C InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4,6-7H,5H2,1-3H3 2,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde 150.1 11819211 BXGC0031314 Picrasin D C22H30O6 GNPWDPZTRHBTJY-ZXXQBWPGSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C InChI=1S/C22H30O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15,17-19H,7-9H2,1-5H3/t10-,11?,12+,13+,15-,17+,18-,19+,21-,22+/m1/s1 390.2 46173860 BXGC0031315 Atemoyin C35H62O6 QAVQPBYIAQGAIO-CGWDHHCXSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 (2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one 578.45 10257607 CHEMBL2228643 BXGC0031316 Sugikurojin H C35H54O3 FOWUQUQIDYYMAT-TUGUJQRKSA-N CC([C@@H]1CC[C@]([C@]2([C@H]1C=C(CC2)C[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C)O)(C)O)C InChI=1S/C35H54O3/c1-21(2)25-11-14-34(8,37)35(38)15-10-23(17-29(25)35)16-24-18-31-32(5,6)12-9-13-33(31,7)28-20-30(36)26(22(3)4)19-27(24)28/h17,19-22,24-25,29,31,36-38H,9-16,18H2,1-8H3/t24-,25+,29+,31+,33-,34+,35+/m1/s1 (1S,4S,4aR,8aS)-6-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]methyl]-1-methyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,8a-diol 522.41 11584453 BXGC0031317 (Z)-8-Octadecenoic acid methyl ester C19H36O2 KXOOHHMDCDXCBV-QXMHVHEDSA-N CCCCCCCCC/C=C\CCCCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h11-12H,3-10,13-18H2,1-2H3/b12-11- methyl (Z)-octadec-8-enoate 296.27 12541032 BXGC0031318 7-Propylidene-bicyclo[4.1.0]heptane C10H16 HZSPRZGGVIADMF-UHFFFAOYSA-N CCC=C1C2C1CCCC2 InChI=1S/C10H16/c1-2-5-8-9-6-3-4-7-10(8)9/h5,9-10H,2-4,6-7H2,1H3 7-propylidenebicyclo[4.1.0]heptane 136.13 556456 BXGC0031319 n.a C14H20Cl4N2OS JRFXZSKOZMIYDX-LPEHRKFASA-N C[C@H](C(Cl)Cl)C[C@@H](N(C(=O)C[C@@H](C(Cl)Cl)C)C)c1nccs1 InChI=1S/C14H20Cl4N2OS/c1-8(12(15)16)6-10(14-19-4-5-22-14)20(3)11(21)7-9(2)13(17)18/h4-5,8-10,12-13H,6-7H2,1-3H3/t8-,9-,10+/m0/s1 404.01 BXGC0031320 Beyerene C20H32 GXMKKDDGINQVBE-LHDHZVESSA-N C[C@@]12CC[C@@H]3[C@](C2)(C=C1)CC[C@H]1[C@@]3(C)CCCC1(C)C InChI=1S/C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h12-13,15-16H,5-11,14H2,1-4H3/t15-,16+,18-,19-,20+/m1/s1 272.25 107412 BXGC0031321 Scutolide A C26H36O7 FSXJYOHRZPZKFQ-GKHVAPFLSA-N CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@](C)(O)[C@]([C@@H]2[C@]1(C)C(=CCC2)C)(C)/C=C/C1=CC(=O)OC1 InChI=1S/C26H36O7/c1-15(2)23(29)33-22-21(32-17(4)27)25(6)16(3)9-8-10-19(25)24(5,26(22,7)30)12-11-18-13-20(28)31-14-18/h9,11-13,15,19,21-22,30H,8,10,14H2,1-7H3/b12-11+/t19-,21+,22+,24-,25+,26+/m1/s1 [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate 460.25 122177456 CHEMBL3577085 BXGC0031322 3beta-(beta-D-Fucopyranosyloxy)urs-12-ene-27,28-dioic acid 28-beta-D-glucopyranosyl ester C42H66O14 AQLCKWUMMOZIEY-JSQXFSAFSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C(=O)O)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O14/c1-19-10-15-41(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)16-17-42(36(50)51)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,2 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro 794.45 44593501 CHEMBL506296 BXGC0031323 3beta-[(3-O-Methyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyl)oxy]-14,16beta-dihydroxy-5beta-carda-20(22)-enolide C30H46O8 ROKXRURUBUVHBD-GYSSGZLQSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-20(28)8-10-29(3)26(17-11-24(32)36-15-17)22(31)14-30(21,29)34/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26+,27+,28+,29-,30+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 101633451 BXGC0031324 4-cyanopyridine C6H4N2 GPHQHTOMRSGBNZ-UHFFFAOYSA-N N#Cc1ccncc1 InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H pyridine-4-carbonitrile 104.04 7506 CHEMBL504918 BXGC0031325 2beta-hydroxyursolic acid C30H48O4 HFGSQOYIOKBQOW-XOYVNYDSSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 472.36 24721200 50346707 CHEMBL391534 BXGC0031326 Paxilline C27H33NO4 ACNHBCIZLNNLRS-UBGQALKQSA-N O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@@]2(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1 435.24 105008 50854 CHEMBL410063 BXGC0031327 safrole C10H10O2 ZMQAAUBTXCXRIC-LUBZLUIDSA-N C=CC[14c]1[14cH][14cH][14c]2[14c]([14cH]1)OCO2 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2/i4+2,5+2,6+2,8+2,9+2,10+2 5-prop-2-enyl-1,3-benzodioxole 162.07 10487440 BXGC0031328 Methyl (1R,2R,3S,3Ar,8Bs)-3A-(1,3-Benzodioxol-5-Yl)-1,8B-Dihydroxy-6,8-Dimethoxy-3-Phenyl-2,3-Dihydro-1H-Cyclopenta[B][1]Benzofuran-2-Carboxylate C28H26O9 SAGBWAVFZFVBBQ-GWNOIRNCSA-N COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1O)(O)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2 InChI=1S/C28H26O9/c1-32-17-12-20(33-2)24-21(13-17)37-28(16-9-10-18-19(11-16)36-14-35-18)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(24,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3/t22-,23-,25-,27+,28+/m1/s1 methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 506.16 390507 CHEMBL1986494 BXGC0031329 n.a C26H30O7 MMKLLSLNPNTOCI-CMJOXMDJSA-N COc1cc([C@@H]2CC(=O)c3c(O2)c(C[C@H](C(=C)C)CC=C(C)C)c(cc3O)O)c(cc1O)O InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)8-17-19(28)11-21(30)25-22(31)12-23(33-26(17)25)16-9-24(32-5)20(29)10-18(16)27/h6,9-11,15,23,27-30H,3,7-8,12H2,1-2,4-5H3/t15-,23+/m1/s1 454.2 BXGC0031330 rubilactone C15H10O5 DYHKKGMKQBRCCG-UHFFFAOYSA-N COC(=O)c1c(O)c2ccccc2c2c1ccc(=O)o2 InChI=1S/C15H10O5/c1-19-15(18)12-10-6-7-11(16)20-14(10)9-5-3-2-4-8(9)13(12)17/h2-7,17H,1H3 methyl 6-hydroxy-2-oxobenzo[h]chromene-5-carboxylate 270.05 132415 CHEMBL502634 BXGC0031331 n.a C27H34O8 PIMHETLTQXNYHC-NQYXSTDPSA-N COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1cocc1)C)(C)C InChI=1S/C27H34O8/c1-23(2)16-11-17(28)26(5)15(25(16,4)18(34-23)12-19(29)31-6)7-9-24(3)20(14-8-10-32-13-14)33-22(30)21-27(24,26)35-21/h8,10,13,15-16,18,20-21H,7,9,11-12H2,1-6H3/t15-,16+,18-,20+,21-,24+,25-,26+,27-/m1/s1 486.23 21576498 BXGC0031332 Quinquenoside IV C54H90O24 SKOMPTIDEDWVJD-GVYXYICBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@@H]([C@@]4([C@@H]3C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H]3[C@@](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(CCC=C(C)C)C)C)O)C2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([ InChI=1S/C54H90O24/c1-22(2)10-9-13-53(7,78-48-44(70)40(66)37(63)28(75-48)21-71-46-42(68)38(64)34(60)25(18-55)72-46)23-11-15-52(6)33(23)24(58)16-30-51(5)14-12-32(50(3,4)29(51)17-31(59)54(30,52)8)76-49-45(41(67)36(62)27(20-57)74-49)77-47-43(69)39(65)35(61)2 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,12-dihydroxy-4,4,8,10,14-pentamethyl- 1122.58 10748754 BXGC0031333 moluccensin I C30H36O10 DXAWUJPEJQPCGT-IQXSIFHKSA-N COC(=O)C[C@H]1[C@]2(C)C[C@]3([C@]1(C)[C@H]1CC[C@@]4(C(=C1C(=O)[C@]3([C@H]2OC(=O)C)OC)CC(=O)O[C@H]4c1ccoc1)C)O InChI=1S/C30H36O10/c1-15(31)39-25-27(3)14-29(35)28(4,19(27)12-20(32)36-5)17-7-9-26(2)18(22(17)23(34)30(25,29)37-6)11-21(33)40-24(26)16-8-10-38-13-16/h8,10,13,17,19,24-25,35H,7,9,11-12,14H2,1-6H3/t17-,19-,24-,25-,26+,27-,28+,29+,30+/m0/s1 556.23 46184328 CHEMBL1076925 BXGC0031334 Orientanol B C21H22O4 FZFGGNNUYSILSL-UWJYYQICSA-N COc1cc2OC[C@@H]3[C@H](c2cc1CC=C(C)C)Oc1c3ccc(c1)O InChI=1S/C21H22O4/c1-12(2)4-5-13-8-16-19(10-18(13)23-3)24-11-17-15-7-6-14(22)9-20(15)25-21(16)17/h4,6-10,17,21-22H,5,11H2,1-3H3/t17-,21-/m0/s1 (6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol 338.15 467497 CHEMBL465985 BXGC0031335 2'-deoxyadenosine C10H13N5O3 OLXZPDWKRNYJJZ-GFCOJPQKSA-N OC[C@H]1OC(C[C@@H]1O)n1cnc2c1ncnc2N InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7?/m0/s1 (2R,3S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 251.1 6708685 BXGC0031336 Sugetriol C15H24O3 VHGXIMBEBNQFKD-FVBIHALLSA-N O[C@H]1CC23C(=C1C)[C@H]([C@H](C3(C)C)C[C@@H]([C@H]2C)O)O InChI=1S/C15H24O3/c1-7-11(17)6-15-8(2)10(16)5-9(14(15,3)4)13(18)12(7)15/h8-11,13,16-18H,5-6H2,1-4H3/t8-,9-,10+,11+,13+,15?/m1/s1 252.17 46173922 BXGC0031337 Diepicedrene-1-oxide C15H24O HETWPUJFGKDFMN-UHFFFAOYSA-N CC1C2OC2C23CC1C(C)(C)C2CCC3C InChI=1S/C15H24O/c1-8-5-6-11-14(3,4)10-7-15(8,11)13-12(16-13)9(10)2/h8-13H,5-7H2,1-4H3 220.18 534683 BXGC0031338 n.a C24H24O12 FOVBAKMOOZZENK-SQNZOIJRSA-N OC[C@@H]1O[C@H](O[C@@H](C(=O)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H24O12/c1-10(33-24-22(31)21(30)20(29)18(9-25)36-24)23(32)34-13-6-14(27)19-15(28)8-16(35-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,10,18,20-22,24-27,29-31H,9H2,1H3/t10-,18+,20+,21-,22+,24+/m1/s1 504.13 BXGC0031339 Clovandiol C15H26O2 BWXJQHJHGMZLBT-SLPXSTGGSA-N O[C@H]1CC(C2[C@]31CC[C@H]([C@](C3)(C)CC2)O)(C)C InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10?,11-,12+,14-,15+/m1/s1 (3S,3aS,6R,7R)-1,1,7-trimethyl-3,4,5,6,8,9,9a,10-octahydro-2H-tricyclo[6.3.1.0^{1,5}]dodecane-3,6-diol 238.19 76319362 CHEMBL2261556 BXGC0031340 n.a C26H30O8 OZGKITZRRFNYRV-XIWYAQNRSA-N O=C1C=C[C@]2([C@@H](C(O1)(C)C)CC(=O)[C@@]1([C@H]2[C@@H](O)C[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15+,18-,19-,20+,23-,24-,25+,26+/m0/s1 470.19 BXGC0031341 agnuside C22H26O11 GLACGTLACKLUJX-PPYGTHKISA-N OC[C@H]1OC(O[C@@H]2OC=C[C@H]3[C@@H]2C(=C[C@@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15-,16+,17-,18+,19-,21+,22?/m1/s1 [(1S,4aS,5R,7aR)-5-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate 466.15 17750979 BXGC0031342 Fruticoside A C29H48O3 OJCFPYLTKWNLCE-CBUQHMQYSA-N OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H]([C@H]2C)O)CCC(=C)C(C)C InChI=1S/C29H48O3/c1-17(2)18(3)7-8-20(16-30)23-11-12-24-21-9-10-22-19(4)27(32)26(31)15-29(22,6)25(21)13-14-28(23,24)5/h9,17,19-20,22-27,30-32H,3,7-8,10-16H2,1-2,4-6H3/t19-,20-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1 (2R,3R,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol 444.36 53355688 CHEMBL1782590 BXGC0031343 12-Octadecenoic acid C18H34O2 OXEDXHIBHVMDST-UHFFFAOYSA-N CCCCCC=CCCCCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,8-17H2,1H3,(H,19,20) octadec-12-enoic acid 282.26 151512 BXGC0031344 [(5aalpha,8abeta)-5beta-(3,4-Dihydroxy-5-methoxyphenyl)-5,5a,6,8,8a,9-hexahydro-6-oxofuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxole-9beta-yl]beta-D-glucopyranoside C26H28O13 APMHKJVIAHKYMZ-BEFYGXHQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(O)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O13/c1-34-16-3-9(2-13(28)20(16)29)18-10-4-14-15(37-8-36-14)5-11(10)24(12-7-35-25(33)19(12)18)39-26-23(32)22(31)21(30)17(6-27)38-26/h2-5,12,17-19,21-24,26-32H,6-8H2,1H3/t12-,17+,18+,19-,21+,22-,23+,24-,26-/m0/s1 (5R,5aR,8aR,9R)-9-(3,4-dihydroxy-5-methoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 548.15 101242502 BXGC0031345 7-O-methylgarcinone C29H34O6 CYZRCBIQIBAFCQ-UHFFFAOYSA-N COc1c(O)c(CC=C(C)C)c2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O InChI=1S/C29H34O6/c1-15(2)8-11-18-21(30)14-22-24(25(18)31)27(33)23-19(12-9-16(3)4)29(34-7)26(32)20(28(23)35-22)13-10-17(5)6/h8-10,14,30-32H,11-13H2,1-7H3 3,6,8-trihydroxy-2-methoxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one 478.24 10435205 CHEMBL463410 BXGC0031346 Leoheteronin D C20H36O2 LEOHDQKUMQKLMP-FECRCKMQSA-N OC/C=C(/CC[C@H]1[C@@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)\C InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20-/m0/s1 (1R,2S,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 308.27 1747800 BXGC0031347 Stigmasterin C29H48O HCXVJBMSMIARIN-JIABODFNSA-N CC[C@H](C(C)C)/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23-,24-,25+,26-,27-,28-,29+/m0/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 12132805 BXGC0031348 chelerythrine C21H18NO4.H2O YZYNINHQZLUUAW-UHFFFAOYSA-M COc1c(OC)ccc2c1c[n+](C)c1c2ccc2c1cc1OCOc1c2.[OH-] InChI=1S/C21H18NO4.H2O/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22;/h4-10H,11H2,1-3H3;1H2/q+1;/p-1 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;hydroxide 348.12 5351594 CHEMBL1971693 BXGC0031349 n.a C26H34O12 VMRPNFCTVIPPGP-MHCHAHLESA-N OC/C=C/c1ccc(c(c1)OC)O[C@H]([C@H](c1cc(OC)cc(c1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)CO InChI=1S/C26H34O12/c1-34-16-9-15(10-17(11-16)36-26-25(33)24(32)23(31)21(13-29)38-26)22(30)20(12-28)37-18-6-5-14(4-3-7-27)8-19(18)35-2/h3-6,8-11,20-33H,7,12-13H2,1-2H3/b4-3+/t20-,21+,22-,23+,24-,25+,26+/m0/s1 538.21 BXGC0031350 Artemisia alcohol C10H18O WPPVSYVQAKQNJK-UHFFFAOYSA-N C=CC(C(C=C(C)C)O)(C)C InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3 3,3,6-trimethylhepta-1,5-dien-4-ol 154.14 100197 BXGC0031351 n.a C21H22O5 WLLXREGVPXTHGH-LBPRGKRZSA-N COc1cc(O)cc2c1C[C@@H](CO2)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C21H22O5/c1-21(2)7-6-15-17(23)5-4-14(20(15)26-21)12-8-16-18(24-3)9-13(22)10-19(16)25-11-12/h4-7,9-10,12,22-23H,8,11H2,1-3H3/t12-/m0/s1 354.15 BXGC0031352 9-Isovaleroxy Balanophonin C25H28O7 OUNVTMYSIGQAQF-UXHIBOPISA-N O=C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2COC(=O)CC(C)C)c1ccc(c(c1)OC)O InChI=1S/C25H28O7/c1-15(2)10-23(28)31-14-19-18-11-16(6-5-9-26)12-22(30-4)25(18)32-24(19)17-7-8-20(27)21(13-17)29-3/h5-9,11-13,15,19,24,27H,10,14H2,1-4H3/b6-5+/t19-,24+/m1/s1 [(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl 3-methylbutanoate 440.18 72696082 CHEMBL2442645 BXGC0031353 n.a C22H36O5 QQACSPRYRQAXGF-DNUTWTKLSA-N OC[C@@]1(COC(O1)(C)C)[C@@H]1CC[C@@H]2C(=CC[C@H]3[C@H]2CC[C@H]([C@]3(C)CO)O)C1 InChI=1S/C22H36O5/c1-20(2)26-13-22(12-24,27-20)15-5-6-16-14(10-15)4-8-18-17(16)7-9-19(25)21(18,3)11-23/h4,15-19,23-25H,5-13H2,1-3H3/t15-,16-,17+,18+,19-,21-,22-/m1/s1 380.26 BXGC0031354 Ovalicin C16H24O5 NESRXFGQJARQNM-OWYFMNJBSA-N CO[C@@H]1C(=O)CC[C@@]2([C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2 InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1 (3S,4R,5S)-4-hydroxy-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one 296.16 10957430 50295172 CHEMBL562231 BXGC0031355 n.a C15H22O3 RLHPCSSGTQNSJN-VLUUFLOMSA-N C/C/1=C\C[C@@H](O)/C(=C/[C@@H]2[C@@H](CC1)[C@H](C)C(=O)O2)/C InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12-,13+,14+/m0/s1 250.16 BXGC0031356 Octyl isobutyrate C12H24O2 PQCYCHFQWMNQRJ-UHFFFAOYSA-N CCCCCCCCOC(=O)C(C)C InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-14-12(13)11(2)3/h11H,4-10H2,1-3H3 octyl 2-methylpropanoate 200.18 61024 BXGC0031357 1-hydroxy-2-naphthoic acid C11H8O3 SJJCQDRGABAVBB-UHFFFAOYSA-N OC(=O)c1ccc2c(c1O)cccc2 InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) 1-hydroxynaphthalene-2-carboxylic acid 188.05 6844 1HN 50219487 CHEMBL229299 BXGC0031358 n.a C54H71N4O5 RFUVATZKNOFKMD-MHEBHAROSA-M CCCCCCCCCCCCCCCC/C(=C/COC(=O)CC[C@H]1[C@H](C)C2=NC1=C1C3=NC(=Cc4[n-]c(C=c5[nH]c(=C2)cc5C=C)c(c4CC)C)C(=C3C(=O)[C@@H]1C(=O)OC)C)/C InChI=1S/C54H71N4O5/c1-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(4)28-29-63-47(59)27-26-41-36(6)42-31-39-30-38(10-2)45(55-39)32-43-35(5)40(11-3)46(56-43)33-44-37(7)48-52(58-44)49(51(41)57-42)50(53(48)60)54(61)62-8/h10,28,30-33,36,41,50H,2,9,11-27,29H 855.54 BXGC0031359 Gentiabavaroside C26H30O15 UKMQUWHBRDHCSO-PVSYHSAYSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O InChI=1S/C26H30O15/c1-35-9-5-13-16(20(31)17-12(39-13)4-3-10(27)24(17)36-2)14(6-9)40-26-23(34)21(32)19(30)15(41-26)8-38-25-22(33)18(29)11(28)7-37-25/h3-6,11,15,18-19,21-23,25-30,32-34H,7-8H2,1-2H3/t11-,15-,18+,19-,21+,22-,23-,25+,26-/m1/s1 582.16 44577325 CHEMBL501591 BXGC0031360 alpha-Helmiscapene C15H24 OZQAPQSEYFAMCY-RRFJBIMHSA-N CC1=CCC[C@]2([C@@H]1C[C@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15+/m0/s1 (3S,4aS,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene 204.19 12309809 BXGC0031361 bergaptol-O-glucopyranoside C17H16O9 CVAHFYWRHVOEBA-AQFIFQLPSA-N OC[C@H]1O[C@@H](Oc2c3ccoc3cc3c2ccc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H16O9/c18-6-11-13(20)14(21)15(22)17(25-11)26-16-7-1-2-12(19)24-10(7)5-9-8(16)3-4-23-9/h1-5,11,13-15,17-18,20-22H,6H2/t11-,13-,14+,15-,17+/m1/s1 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one 364.08 125494 BXGC0031362 Trigoneoside Xb C45H76O19 WROHFEWGWYQNPP-QURHSSNOSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H](C(O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t 920.5 10677252 BXGC0031363 prostaglandin B2 C20H30O4 PRFXRIUZNKLRHM-HKVRTXJWSA-N CCCCC[C@@H](/C=C/C1=C(C/C=C\CCCC(=O)O)C(=O)CC1)O InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 (Z)-7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid 334.21 5280881 CHEMBL1901620 BXGC0031364 Acetyl-alpha-boswellic acid C32H50O4 IAWGZKRQDHPFCZ-OBHGTAHRSA-N CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(5)23-10-9-21-22-19-27(2,3)15-16-28(22,4)17-18-30(21,6)31(23,7)14-11-24(29)32(25,8)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23+,24+,25+,28+,29+,30+,31+,32+/m0/s1 (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 498.37 15181201 CHEMBL1802044 BXGC0031365 (+)-Neomatatabiol C10H18O2 DUQRVHURUWMFMN-CHHOWFRJSA-N C[C@@H]1CO[C@@H]([C@H]2[C@@H]1CC[C@@H]2C)O InChI=1S/C10H18O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-11H,3-5H2,1-2H3/t6-,7+,8+,9+,10-/m0/s1 (1S,4S,4aR,7S,7aR)-4,7-dimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1-ol 170.13 442429 BXGC0031366 cis-Sabinene hydrate acetate C12H20O2 MYCFGFMJUUNKBN-TUAOUCFPSA-N CC(=O)O[C@]1(C)CC[C@@]2([C@H]1C2)C(C)C InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10-,11+,12-/m0/s1 [(1S,4R,5R)-4-methyl-1-propan-2-yl-4-bicyclo[3.1.0]hexanyl] acetate 196.15 20837672 BXGC0031367 n.a C53H86O21 NGKYAUZANWQMED-AHHRNOELSA-N OC[C@@H]1O[C@@H](OC[C@H]2O[C@H](OC(=O)[C@]34CC[C@]5(C(=CC[C@@H]6[C@]5(C)CC[C@H]5[C@]6(C)CC[C@H](C5(C)C)O[C@H]5OC[C@@H]([C@@H]([C@H]5O[C@H]5O[C@H](C)[C@H]([C@H]([C@H]5O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H86O21/c1-23-32(56)36(60)40(64)44(69-23)73-42-33(57)26(55)21-67-46(42)72-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,18-16-51(24,52)7)47(66)74-45-41(65)38(62)35(59)28(71-45)22-68-43-39(63)37(61)34(58)27(20-54)7 1058.57 BXGC0031368 bisabolangelone C15H20O3 GNWNPLBSEQDDQV-FRPWFYLFSA-N CC(=C/C=C/1\O[C@H]2[C@@H]([C@]1(C)O)C(=O)C=C(C2)C)C InChI=1S/C15H20O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h5-7,12,14,17H,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1 (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one 248.14 12300142 CHEMBL2016934 BXGC0031369 n.a C15H23Br2Cl REKADLCYCOKRRC-DHMWGJHJSA-N C=C1CC[C@H](C([C@@]21CC[C@]([C@H](C2)Br)(C)Cl)(C)C)Br InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m1/s1 (4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane 395.99 23424643 BXGC0031370 n.a C30H38O16 OWIYIDLFNMCIFO-WZLFKBFYSA-N OC[C@H]1O[C@@H](OC[C@H](c2ccc(c(c2)O)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-21(41-2)15-5-7-17(33)19(35)10-15)44-20(11-31)27(28)45-22(36)8-4-14-3-6-16(32)18(34)9-14/h3-10,13,20-21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,20+,21+,23-,24+,25+,26+,27+,28+,29+,30-/m 654.22 BXGC0031371 20(S)-Protopanaxatriol C30H52O4 SHCBCKBYTHZQGZ-CJPZEJHVSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 476.39 11468733 CHEMBL255683 BXGC0031372 dictyophlebine C24H44N2 NLOJUKSOUNWUSW-NLGFINLOSA-N CN[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+/m0/s1 (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine 360.35 11417103 BXGC0031373 n.a C21H18O13 DUBCCGAQYVUYEU-XMAZWFNRSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15+,16+,19+,21+/m1/s1 478.07 BXGC0031374 bornesitol C7H14O6 DSCFFEYYQKSRSV-DQUUFWEPSA-N COC1[C@H](O)[C@H](O)C([C@@H]([C@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m1/s1 (1R,2S,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 440078 BXGC0031375 13alpha-Ethenyl-13-methyl-19-hydroxy-podocarpa-8(14)-ene-7-one C20H30O2 XMIVPSDPPJDOHP-AEEMCCEDSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@]1(C)CO InChI=1S/C20H30O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,12,15,17,21H,1,6-11,13H2,2-4H3/t15-,17-,18-,19+,20+/m0/s1 (1S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one 302.22 100952776 BXGC0031376 Isosericenin C16H20O3 CBYBNMGGKHNBFX-UHFFFAOYSA-N COC(=O)C(=C)C1Cc2c(C)coc2CC1(C)C=C InChI=1S/C16H20O3/c1-6-16(4)8-14-12(10(2)9-19-14)7-13(16)11(3)15(17)18-5/h6,9,13H,1,3,7-8H2,2,4-5H3 methyl 2-(6-ethenyl-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-5-yl)prop-2-enoate 260.14 572601 BXGC0031377 7-[(E,6R)-7-Chloro-6-Hydroxy-3,7-Dimethyloct-2-Enoxy]Chromen-2-One C19H23ClO4 LJKOFXGMGDOURN-JIIJFUIFSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(Cl)(C)C)O InChI=1S/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1 7-[(E,6R)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one 350.13 71717738 CHEMBL2346912 BXGC0031378 n.a C21H30O8 QSICJOYMTYAQST-OGRQLBBYSA-N OC[C@@H]1O[C@H](O[C@@H]2CCC(=C)[C@H]3[C@@]2(C)CC[C@@H]2[C@@H]3OC(=O)C2=C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O8/c1-9-4-5-13(28-20-17(25)16(24)15(23)12(8-22)27-20)21(3)7-6-11-10(2)19(26)29-18(11)14(9)21/h11-18,20,22-25H,1-2,4-8H2,3H3/t11-,12-,13+,14+,15-,16+,17-,18-,20+,21-/m0/s1 410.19 BXGC0031379 n.a C23H37NO5 BLRBGSXHZIXFDR-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)NCCCC(=O)O InChI=1S/C23H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-22(28)19(17-20(25)23(18)29)24-16-13-15-21(26)27/h17,24,29H,2-16H2,1H3,(H,26,27) 407.27 CHEMBL464197 BXGC0031380 2-(5-Hydroxy-1,3-benzodioxole-6-yl)-6-methoxybenzofuran-3-carbaldehyde C17H12O6 LCDQUVGVHYDBBS-UHFFFAOYSA-N O=Cc1c(oc2c1ccc(c2)OC)c1cc2OCOc2cc1O InChI=1S/C17H12O6/c1-20-9-2-3-10-12(7-18)17(23-14(10)4-9)11-5-15-16(6-13(11)19)22-8-21-15/h2-7,19H,8H2,1H3 2-(6-hydroxy-1,3-benzodioxol-5-yl)-6-methoxy-1-benzofuran-3-carbaldehyde 312.06 11587670 CHEMBL491481 BXGC0031381 Geranyl tiglate C15H24O2 OGHBUHJLMHQMHS-KRDNBFTESA-N C/C=C(/C(=O)OC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+ [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-2-methylbut-2-enoate 236.18 5367785 CHEMBL3186926 BXGC0031382 Coumingidine C28H45NO6 IKKLVQWYZKTIQO-JRWIOLARSA-N CNCCC(=O)O/C=C\1/CCC2C(C1C)C(=O)CC1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)CC(O)(C)C InChI=1S/C28H45NO6/c1-17-18(16-34-23(31)11-13-29-7)8-9-19-25(17)20(30)14-21-27(4,5)22(10-12-28(19,21)6)35-24(32)15-26(2,3)33/h16-17,19,21-22,25,29,33H,8-15H2,1-7H3/b18-16-/t17?,19?,21?,22-,25?,28+/m0/s1 [(2S,4aR,7Z)-1,1,4a,8-tetramethyl-7-[3-(methylamino)propanoyloxymethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate 491.32 5316123 BXGC0031383 Bezerramycin A C14H11N3O4 HNZCCGYVANEENU-UHFFFAOYSA-N OCc1ccc2c(c1)nc1c(o2)cc(=O)c(c1C(=N)O)N InChI=1S/C14H11N3O4/c15-12-8(19)4-10-13(11(12)14(16)20)17-7-3-6(5-18)1-2-9(7)21-10/h1-4,18H,5,15H2,(H2,16,20) 2-amino-8-(hydroxymethyl)-3-oxophenoxazine-1-carboxamide 285.07 46183338 BXGC0031384 Epinephrine C9H13NO3 UCTWMZQNUQWSLP-VIFPVBQESA-N CNC[C@@H](c1ccc(c(c1)O)O)O InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol 183.09 5816 DB00668 ALE 44818 CHEMBL679 BXGC0031385 n.a C18H32O16 FYGDTMLNYKFZSV-FNMODJPRSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17+,18-/m0/s1 504.17 BXGC0031386 Icariside B1 C19H30O8 OSUSRWMGHUUXBY-ZBBPMGHLSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)C(=C=CC(=O)C)[C@](C2)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12-,14-,15+,16-,17-,19-/m1/s1 4-[(2R,4R)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]but-3-en-2-one 386.19 11101100 BXGC0031387 (-)-Pulegone C10H16O NZGWDASTMWDZIW-QMMMGPOBSA-N C[C@H]1CCC(=C(C)C)C(=O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1 (5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one 152.12 638012 CHEMBL366136 BXGC0031388 Cucurbitacine (C) C32H48O8 DGIGXLXLGBAJJN-IHGCRQHVSA-N OCC12C(=O)CC3(C(C2CC=C2[C@H]1CC[C@@H](C2(C)C)O)(C)C[C@H](C3C(C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22?,23+,26?,29?,30?,31?,32?/m1/s1 [(E)-6-[(3S,10R,16R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate 560.33 6433457 BXGC0031389 Gymnoside VIII C44H60O24 NPHDSQQCLBMKFW-SRWUKJQZSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)OC(=O)C)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H60O24/c1-20(2)13-44(68-42-38(57)39(62-22(4)48)33(52)29(67-42)19-59-21(3)47,43(58)61-18-24-7-11-26(12-8-24)64-41-37(56)35(54)32(51)28(16-46)66-41)14-30(49)60-17-23-5-9-25(10-6-23)63-40-36(55)34(53)31(50)27(15-45)65-40/h5-12,20,27-29,31-42,45-4 bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate 972.35 11593237 BXGC0031390 alpha-L-Sorbopyranose C6H12O6 LKDRXBCSQODPBY-BGPJRJDNSA-N OC[C@@]1(O)OC[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 441484 SOE BXGC0031391 n.a C32H42O19 GNZMAPXPPORUIU-YGMSYUBSSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)COC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC=C3CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O19/c33-5-11-1-3-14-16(10-47-29(19(11)14)50-31-25(40)23(38)21(36)17(6-34)48-31)28(44)45-8-12-2-4-13-15(27(42)43)9-46-30(20(12)13)51-32-26(41)24(39)22(37)18(7-35)49-32/h1-2,9-10,13-14,17-26,29-41H,3-8H2,(H,42,43)/t13-,14-,17-,18-,19-,20-,21- 730.23 BXGC0031392 n.a C17H22O5 UGRVKQYFUFXPGL-SOXILONMSA-N OCC(=C)[C@@H]1[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@@]1(C)C=C)OC(=O)C InChI=1S/C17H22O5/c1-6-17(5)7-12(21-11(4)19)13-10(3)16(20)22-15(13)14(17)9(2)8-18/h6,12-15,18H,1-3,7-8H2,4-5H3/t12-,13+,14+,15-,17+/m0/s1 306.15 BXGC0031393 4,6-Octadiyn-3-one, 8-[(2R,3S)-3-heptyloxiranyl]-1-methoxy- C18H26O3 ZBDTYWHJRWZCPN-ZWKOTPCHSA-N CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)CCOC InChI=1S/C18H26O3/c1-3-4-5-6-9-12-17-18(21-17)13-10-7-8-11-16(19)14-15-20-2/h17-18H,3-6,9,12-15H2,1-2H3/t17-,18+/m0/s1 8-[(2R,3S)-3-heptyloxiran-2-yl]-1-methoxyocta-4,6-diyn-3-one 290.19 71367524 BXGC0031394 Humulenol I C15H24O ZHCPVYWHSOILQL-YCXLUOKISA-N C/C/1=C\CC(C)(C)/C=C/CC(=C)[C@@H](CC1)O InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,14,16H,2,6-8,11H2,1,3-4H3/b10-5+,12-9+/t14-/m1/s1 (1R,4E,8E)-6,6,9-trimethyl-2-methylidenecycloundeca-4,8-dien-1-ol 220.18 91748576 BXGC0031395 n.a C32H56O2 DEQAVSIRSXMHPJ-FMSLPZACSA-N CC([C@@]1(C)CC[C@](O1)(C)[C@@]1(C)CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C InChI=1S/C32H56O2/c1-21(2)31(9)19-20-32(10,34-31)30(8)18-17-29(7)24(30)12-11-23-27(5)15-14-25(33)26(3,4)22(27)13-16-28(23,29)6/h21-25,33H,11-20H2,1-10H3/t22-,23+,24-,25+,27-,28+,29+,30-,31+,32+/m0/s1 472.43 BXGC0031396 n.a C15H22O3 YFJGKPLRMWQNGT-UUEOHABQSA-N OC/C/1=C/CCC(=C)[C@H]2[C@@H](CC1=O)[C@@](C2)(C)CO InChI=1S/C15H22O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h5,12-13,16-17H,1,3-4,6-9H2,2H3/b11-5-/t12-,13+,15+/m0/s1 250.16 BXGC0031397 n.a C15H12O4 XLBAEJKIEVPOMT-KBPBESRZSA-N CC(=C)[C@@H]1OC2=C([C@@H]1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H12O4/c1-7(2)14-13(18)10-11(16)8-5-3-4-6-9(8)12(17)15(10)19-14/h3-6,13-14,18H,1H2,2H3/t13-,14-/m0/s1 (2S,3S)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione 256.07 10244113 CHEMBL469923 BXGC0031398 2-(3-methoxy-4-hydroxyphenyl)ethanol-O-arabinopyranosyl-(1-2)-rhamnopyranosyl-(1-3)-glucopyranoside C26H40O16 IAANPVYFEGUURA-LNQUZLCYSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C26H40O16/c1-10-16(30)19(33)23(42-24-20(34)17(31)13(29)9-38-24)26(39-10)41-22-18(32)15(8-27)40-25(21(22)35)37-6-5-11-3-4-12(28)14(7-11)36-2/h3-4,7,10,13,15-35H,5-6,8-9H2,1-2H3/t10-,13-,15+,16-,17-,18+,19+,20+,21+,22-,23+,24-,25+,26-/m0/s1 (2S,3R,4S,5S)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxyoxane-3,4,5-triol 608.23 57325810 BXGC0031399 Norbraylin C14H12O4 OYPWMLRFDXSKJG-UHFFFAOYSA-N CC1(C)C=Cc2c(O1)c(O)cc1c2oc(=O)cc1 InChI=1S/C14H12O4/c1-14(2)6-5-9-12-8(3-4-11(16)17-12)7-10(15)13(9)18-14/h3-7,15H,1-2H3 6-hydroxy-8,8-dimethylpyrano[2,3-f]chromen-2-one 244.07 10105863 50008739 CHEMBL3235995 BXGC0031400 Sphenanlignan C21H26O5 ZGHOATLFXGBJGZ-UONOGXRCSA-N COc1c(O)cc(cc1OC)C[C@H]([C@H](Cc1ccc2c(c1)OCO2)C)C InChI=1S/C21H26O5/c1-13(7-15-5-6-18-19(10-15)26-12-25-18)14(2)8-16-9-17(22)21(24-4)20(11-16)23-3/h5-6,9-11,13-14,22H,7-8,12H2,1-4H3/t13-,14+/m0/s1 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol 358.18 102322866 BXGC0031401 1,3,5-trihydroxy-8-(3-methylbut-2-enyl)xanthen-9-one C18H16O5 SZMSRIIZCHESKM-UHFFFAOYSA-N CC(=CCc1ccc(c2c1c(=O)c1c(o2)cc(cc1O)O)O)C InChI=1S/C18H16O5/c1-9(2)3-4-10-5-6-12(20)18-15(10)17(22)16-13(21)7-11(19)8-14(16)23-18/h3,5-8,19-21H,4H2,1-2H3 1,3,5-trihydroxy-8-(3-methylbut-2-enyl)xanthen-9-one 312.1 5493671 BXGC0031402 Isocephalotaxinone C18H19NO4 WFWGZFCOGHDGAJ-SFHVURJKSA-N COC1=C2c3cc4OCOc4cc3CCN3[C@]2(CC1=O)CCC3 InChI=1S/C18H19NO4/c1-21-17-13(20)9-18-4-2-5-19(18)6-3-11-7-14-15(23-10-22-14)8-12(11)16(17)18/h7-8H,2-6,9-10H2,1H3/t18-/m0/s1 313.13 10403286 BXGC0031403 n.a C11H16O5 IMVVRJZYFJNFBX-QMMMGPOBSA-N OC[C@H](Cc1cc(OC)c(c(c1)OC)O)O InChI=1S/C11H16O5/c1-15-9-4-7(3-8(13)6-12)5-10(16-2)11(9)14/h4-5,8,12-14H,3,6H2,1-2H3/t8-/m0/s1 (2S)-3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol 228.1 86330909 BXGC0031404 Dipsanoside B C66H90O37 JGFCDHIJCNLFPY-GDYGTIKQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C/C=C(/C2[C@@H](C=C)[C@@H](OC=C2C(=O)O[C@@H]2C[C@H]3[C@@H]([C@@H]2C)[C@@H](OC=C3C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C=O)C(=O)O[C@H]2C[C@H]3[C@@H]([C@H] InChI=1S/C66H90O37/c1-7-25-27(30(18-90-59(25)100-63-51(80)47(76)43(72)36(14-68)96-63)57(86)94-34-11-28-31(55(84)88-5)19-92-61(40(28)22(34)3)102-65-53(82)49(78)45(74)38(16-70)98-65)10-9-24(13-67)42-26(8-2)60(101-64-52(81)48(77)44(73)37(15-69)97-64)91-21-33 methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-[(Z)-3-[(2S,3R)-5-[[(1S,4aS,6R,7S,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R 1474.52 102004837 BXGC0031405 n.a C17H20O OLWYWTSKMZVTTL-METAOBECSA-N C=CCCC[C@H](/C=C/C=C/C#CC#C/C=C/C)O InChI=1S/C17H20O/c1-3-5-7-8-9-10-11-12-14-16-17(18)15-13-6-4-2/h3-5,11-12,14,16-18H,2,6,13,15H2,1H3/b5-3+,12-11+,16-14+/t17-/m1/s1 240.15 BXGC0031406 n.a C21H20O12 BPYKBJYZLASLKL-CFPPRVJZSA-N CO[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c1-30-20-16(28)15(27)17(29)21(33-20)32-19-14(26)13-11(25)5-8(22)6-12(13)31-18(19)7-2-3-9(23)10(24)4-7/h2-6,15-17,20-25,27-29H,1H3/t15-,16-,17+,20-,21+/m0/s1 464.1 BXGC0031407 Acetylamarolide C22H30O7 HTUPNZUADSZJNJ-WGRRCHGUSA-N CC(=O)O[C@@H]1C(=O)[C@H](C)[C@H]2[C@]3([C@H]1[C@]1(C)[C@@H](C[C@H]3OC(=O)C2)[C@H](C)C[C@@H](C1=O)O)C InChI=1S/C22H30O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)17(26)18(19(21)22)28-11(3)23/h9-10,12-15,18-19,24H,6-8H2,1-5H3/t9-,10-,12+,13+,14+,15-,18-,19+,21-,22+/m1/s1 406.2 460540 CHEMBL2314660 BXGC0031408 n.a C19H20O9S ICIIHDQGIKEFTE-MVBJNABHSA-N COC(=O)[C@@]([C@@H]1Sc2c(C1)c(=O)c1c(o2)cc(cc1O)C)(C[C@H](C(=O)OC)O)O InChI=1S/C19H20O9S/c1-8-4-10(20)14-12(5-8)28-17-9(15(14)22)6-13(29-17)19(25,18(24)27-3)7-11(21)16(23)26-2/h4-5,11,13,20-21,25H,6-7H2,1-3H3/t11-,13-,19+/m1/s1 424.08 BXGC0031409 beta-Hydroxylauric acid C12H24O3 MUCMKTPAZLSKTL-NSHDSACASA-N CCCCCCCCC[C@@H](CC(=O)O)O InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1 (3S)-3-hydroxydodecanoic acid 216.17 5312805 BXGC0031410 Coniferyl aldehyde C10H10O3 DKZBBWMURDFHNE-GPIBYUKOSA-N O=[13CH]/C=C/c1ccc(c(c1)OC)O InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+/i6+1 (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal 178.06 10866923 BXGC0031411 (-)-Cubebinin C24H32O8 PIYHDSUVUSVLGU-HSQXHLSASA-N COc1c(OC)cc(cc1OC)C[C@H]1C(O)OC[C@@H]1Cc1cc(OC)c(c(c1)OC)OC InChI=1S/C24H32O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17,24-25H,7-8,13H2,1-6H3/t16-,17+,24?/m0/s1 (3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol 448.21 44575401 50259873 CHEMBL480296 BXGC0031412 sanshool C16H25NO SBXYHCVXUCYYJT-UEOYEZOQSA-N C/C=C/C=C/C=C\CC/C=C/C(=NCC(C)C)O InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+ (2E,6Z,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide 247.19 6440935 BXGC0031413 Odontoside C20H22O11 MFOVLHFTNQGRLH-JNIAIEOXSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2O)COC(=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H22O11/c21-7-15-16(25)17(26)18(27)20(31-15)30-14-4-1-9(5-13(14)24)8-29-19(28)10-2-3-11(22)12(23)6-10/h1-6,15-18,20-27H,7-8H2/t15-,16-,17+,18-,20-/m0/s1 [3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate 438.12 11495846 BXGC0031414 Bidensyneoside C C16H22O8 TZGLJFHSHFYCQU-OHIHAZEWSA-N OC/C=C/C#CC#C[C@@H](CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C16H22O8/c17-8-5-3-1-2-4-6-11(19)7-9-23-16-15(22)14(21)13(20)12(10-18)24-16/h3,5,11-22H,7-10H2/b5-3+/t11-,12+,13+,14-,15+,16+/m0/s1 (2R,3R,4S,5S,6R)-2-[(E,3R)-3,10-dihydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 342.13 10936789 BXGC0031415 Guaiol acetate C17H28O2 DRFSOBZVMGLICQ-SGMGOOAPSA-N CC(=O)OC([C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C)(C)C InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+/m0/s1 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl acetate 264.21 240122 BXGC0031416 HEPTACOSANOIC ACID C27H54O2 VXZBFBRLRNDJCS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29) heptacosanoate;hydron 410.41 23524 BXGC0031417 Gymnoside V C49H62O23 KEGAFEYNHDLHCA-IKJIXKLRSA-N OC[C@H]1O[C@@H](O[C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(C)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccccc1)O)O InChI=1S/C49H62O23/c1-25(2)18-49(48(63)65-24-28-10-15-30(16-11-28)67-46-42(61)39(58)37(56)32(21-51)69-46,72-47-43(62)40(59)44(33(22-52)70-47)71-34(53)17-12-26-6-4-3-5-7-26)19-35(54)64-23-27-8-13-29(14-9-27)66-45-41(60)38(57)36(55)31(20-50)68-45/h3-17,25,3 bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate 1018.37 11693717 BXGC0031418 19-hydroxy-1alpha,6-diacetoxy-6,7-seco-ent-kaur-16-en-15-one-7,20-olide C24H32O8 WUJRTWPLVYPKCG-QITKAHHGSA-N OC[C@]1(C)CC[C@@H]([C@@]2([C@@H]1COC(=O)C)COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)OC(=O)C InChI=1S/C24H32O8/c1-13-16-5-6-17-23(9-16,20(13)28)21(29)31-12-24(17)18(10-30-14(2)26)22(4,11-25)8-7-19(24)32-15(3)27/h16-19,25H,1,5-12H2,2-4H3/t16-,17-,18-,19+,22+,23+,24+/m1/s1 448.21 24899919 CHEMBL483515 BXGC0031419 n.a C20H34O4 TYJFOJHXLQVEJU-HFLPQVKUSA-N C[C@H]1CC[C@@H](O)[C@]2(C)CC[C@@](O2)(/C=C/[C@@](CC(=O)C1)(C)O)C(C)C InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,23)13-16(21)12-15(3)6-7-17(22)19(5,24-20)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3/b10-8+/t15-,17+,18+,19-,20-/m0/s1 338.25 BXGC0031420 n.a C31H30O7 FVXVVKKHHUEJKR-ZHANGXNJSA-N COc1cccc2c1c(O)c1c(c2c2ccc3c(c2O)c(O)c2c(c3)C[C@@](CC2=O)(C)O)C[C@H](O[C@@H]1C)C InChI=1S/C31H30O7/c1-14-10-20-23(15(2)38-14)29(34)27-18(6-5-7-22(27)37-4)26(20)19-9-8-16-11-17-12-31(3,36)13-21(32)24(17)30(35)25(16)28(19)33/h5-9,11,14-15,33-36H,10,12-13H2,1-4H3/t14-,15-,31-/m1/s1 514.2 BXGC0031421 n.a C34H40O8 JTEQWNATEJGXHW-ZBKZHLKWSA-N COC(=O)/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c5OC(C)(C)C=Cc5c(c2C(=O)[C@H]4C[C@@H](C1=O)C3)O)(C)C)/C InChI=1S/C34H40O8/c1-17(2)9-10-21-27-20(12-13-31(4,5)40-27)25(35)24-26(36)22-15-19-16-23-32(6,7)42-33(29(19)37,34(22,23)41-28(21)24)14-11-18(3)30(38)39-8/h9,11-13,19,22-23,35H,10,14-16H2,1-8H3/b18-11-/t19-,22-,23+,33+,34-/m1/s1 576.27 BXGC0031422 Rubrofusarin C15H16N4O2 LMFOYEUWVQZEAW-UHFFFAOYSA-N OC(=N)Nc1ccc(cc1)Cc1ccc(cc1)NC(=N)O InChI=1S/C15H16N4O2/c16-14(20)18-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)19-15(17)21/h1-8H,9H2,(H3,16,18,20)(H3,17,19,21) [4-[[4-(carbamoylamino)phenyl]methyl]phenyl]urea 284.13 318591 CHEMBL94468 BXGC0031423 n.a C31H50O4 IUVSSTAUCDMBMO-HKBQPEDESA-N CCCCCCCCCCCCCCCC(=O)OCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO InChI=1S/C31H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)35-20-19-27-24(2)21-26-22-31(4,23-32)30(34)29(26)25(27)3/h21,32H,5-20,22-23H2,1-4H3/t31-/m0/s1 486.37 BXGC0031424 Neoharringtonine C30H31NO8 WAHNMIKDNXYEDN-UHFFFAOYSA-N COC(=O)CC(C(=O)OC1=C2c3cc4OCOc4cc3CCN3C2(C=C1OC)CCC3)(Cc1ccccc1)O InChI=1S/C30H31NO8/c1-35-24-16-29-10-6-11-31(29)12-9-20-13-22-23(38-18-37-22)14-21(20)26(29)27(24)39-28(33)30(34,17-25(32)36-2)15-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,34H,6,9-12,15,17-18H2,1-2H3 533.2 5320085 BXGC0031425 Homoeriodictyol C16H14O6 FTODBIPDTXRIGS-ZDUSSCGKSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 302.08 73635 50325672 CHEMBL490170 BXGC0031426 HUZHANGOSIDE B C64H104O29 GROQHEZXWUJYNW-SBYZPOCPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@H]([C@H]5O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H] InChI=1S/C64H104O29/c1-25-36(68)41(73)45(77)54(85-25)90-49-31(21-65)87-52(47(79)43(49)75)84-24-32-40(72)42(74)46(78)55(88-32)93-58(81)64-18-16-59(3,4)20-28(64)27-10-11-34-61(7)14-13-35(60(5,6)33(61)12-15-63(34,9)62(27,8)17-19-64)89-57-51(39(71)30(67)23-83 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5- 1336.67 49799269 50322748 CHEMBL1171450 BXGC0031427 FUKANEDONE B C24H32O5 PUFZTKZBPIVBQR-UAQDBESWSA-N C/C(=C\CC[C@]1(C)OC(=O)[C@@H]([C@H]1C)C(=O)c1ccc(cc1O)O)/CCC=C(C)C InChI=1S/C24H32O5/c1-15(2)8-6-9-16(3)10-7-13-24(5)17(4)21(23(28)29-24)22(27)19-12-11-18(25)14-20(19)26/h8,10-12,14,17,21,25-26H,6-7,9,13H2,1-5H3/b16-10+/t17-,21+,24+/m1/s1 (3S,4R,5S)-3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5-dimethyloxolan-2-one 400.22 11188791 CHEMBL480297 BXGC0031428 pulchellamine B C19H27NO6 YEJKKCAGDPUPJK-OUQBJTOZSA-N OC(=O)CCCNC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O InChI=1S/C19H27NO6/c1-9-6-14(22)17-12(8-20-5-3-4-15(23)24)19(25)26-18(17)16-10(2)13(21)7-11(9)16/h11-14,16-18,20-22H,1-8H2,(H,23,24)/t11-,12-,13-,14-,16-,17+,18+/m0/s1 4-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]butanoic acid 365.18 24862637 CHEMBL516879 BXGC0031429 18:3-18:3-MGDG C45H74O10 QUZHZFAQJATMCA-QAZQWDDOSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-, [(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 774.53 21582567 CHEMBL504351 BXGC0031430 n.a C14H12O3S2 PNRXZPUOVXRYEX-LLVKDONJSA-N CC(=O)OC[C@@H](C#Cc1ccc(s1)c1cccs1)O InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3/t11-/m1/s1 292.02 BXGC0031431 soyasaponin I C48H78O18 PTDAHAWQAGSZDD-IOVCITQVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R, 942.52 122097 CHEMBL511016 BXGC0031432 Soyasaponin I C48H78O18 PTDAHAWQAGSZDD-IOVCITQVSA-M OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R, 941.51 53477584 BXGC0031433 n.a C10H6N2O2 WKYAZJHBXADAKJ-GQCTYLIASA-N N#C/C=C\1/C(=Nc2c1c(O)ccc2)O InChI=1S/C10H6N2O2/c11-5-4-6-9-7(12-10(6)14)2-1-3-8(9)13/h1-4,13H,(H,12,14)/b6-4+ (2E)-2-(4-hydroxy-2-oxo-1H-indol-3-ylidene)acetonitrile 186.04 60156059 CHEMBL2063287 BXGC0031434 n.a C20H22O6 TVGJRQSGUWVHFC-DNFJUZHQSA-N O=C1O[C@@H](C[C@@]2(C1=CC[C@@]1([C@H]2C[C@@H]2[C@]1(O)C(=O)OC2)C)C)c1ccco1 InChI=1S/C20H22O6/c1-18-9-14(13-4-3-7-24-13)26-16(21)12(18)5-6-19(2)15(18)8-11-10-25-17(22)20(11,19)23/h3-5,7,11,14-15,23H,6,8-10H2,1-2H3/t11-,14-,15-,18+,19+,20-/m0/s1 358.14 BXGC0031435 Guttiferone I C43H58O6 XIKKSUTXFFVDEF-VOWDTJCUSA-N CC(=CCC[C@]1(C)[C@@H](C/C=C(/CCC=C(C)C)\C)C[C@@]2(C(=O)[C@@]1(CC=C(C)C)C(=O)C(=C2O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)C InChI=1S/C43H58O6/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)38(47)36(37(46)32-17-19-34(44)35(45)25-32)39(48)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-45,47H,11-12,15,18,22-24,26H2,1-10H3/b31-16+/t33-,41+,42-,43+ 670.42 CHEMBL445689 BXGC0031436 n.a C29H24O5 XRWPIFOOLJOTOK-SANMLTNESA-N Oc1ccccc1Cc1cc(Cc2ccccc2O)c(c2c1O[C@@H](CC2=O)c1ccccc1)O InChI=1S/C29H24O5/c30-23-12-6-4-10-19(23)14-21-16-22(15-20-11-5-7-13-24(20)31)29-27(28(21)33)25(32)17-26(34-29)18-8-2-1-3-9-18/h1-13,16,26,30-31,33H,14-15,17H2/t26-/m0/s1 452.16 BXGC0031437 Demethylmoracin I C19H18O4 KDDIWXQFRQYXCG-UHFFFAOYSA-N CC(=CCc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)C InChI=1S/C19H18O4/c1-11(2)3-6-15-16(8-14(21)9-17(15)22)19-7-12-4-5-13(20)10-18(12)23-19/h3-5,7-10,20-22H,6H2,1-2H3 5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol 310.12 641375 50250980 CHEMBL458188 BXGC0031438 Gynocardin C12H17NO8 HASDUOHKNMHNJA-YJHGLXFCSA-N OCC1OC(O[C@]2(C#N)C=C[C@@H]([C@H]2O)O)C(C(C1O)O)O InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6?,7?,8?,9?,10+,11?,12-/m0/s1 (1S,4S,5R)-4,5-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile 303.1 5458881 BXGC0031439 n.a C31H46O11 UPGPLBUZKRKXSR-DRKUCTKZSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](C(=C)[C@@H](C[C@H](C(OC)(C)C)O)OC(=O)/C(=C\C)/C)[C@H](O)[C@@H]([C@@](C1=O)(C)O)OC(=O)/C(=C\C)/C)/C InChI=1S/C31H46O11/c1-12-16(4)27(35)40-20(15-21(32)30(8,9)39-11)19(7)22-23(33)26(42-29(37)18(6)14-3)31(10,38)25(34)24(22)41-28(36)17(5)13-2/h12-14,20-24,26,32-33,38H,7,15H2,1-6,8-11H3/b16-12-,17-13-,18-14-/t20-,21-,22+,23+,24-,26+,31+/m1/s1 594.3 BXGC0031440 (+)-alpha-thujene C10H16 KQAZVFVOEIRWHN-UWVGGRQHSA-N CC1=CC[C@@]2([C@H]1C2)C(C)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1 (5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene 136.13 12444324 BXGC0031441 n.a C24H34O3 XHGATLCYJAUBJV-AGRJPVHOSA-N CCCC/C=C\C/C=C\C/C=C\CCCCCc1cccc(c1C(=O)O)O InChI=1S/C24H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h5-6,8-9,11-12,17,19-20,25H,2-4,7,10,13-16,18H2,1H3,(H,26,27)/b6-5-,9-8-,12-11- 2-[(6Z,9Z,12Z)-heptadeca-6,9,12-trienyl]-6-hydroxybenzoic acid 370.25 44133541 BXGC0031442 ponicidin C20H26O6 WHRDRHNMTIXZNY-CJZVHFPTSA-N C=C1C2CC[C@@H]3[C@]4(C1=O)[C@H]2O[C@@H]1[C@@]23[C@@H](O)CCC([C@H]2[C@@H]([C@@]4(O)O1)O)(C)C InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9?,10-,11-,12+,14-,15-,16-,18-,19-,20+/m0/s1 362.17 92043456 BXGC0031443 Langduin C C40H50O10 NASNJZWUJHPRGA-CAKXUEFHSA-N O=C1O[C@@H]2[C@H](/C/1=C\C=C\1/C(=O)O[C@@H]3[C@H]1C1(O)C(=O)OC43C1C1(C)CCCC(C1CC4)(C)C)C1(C3C2(CCC2C3(C)CCCC2(C)C)OC1=O)O InChI=1S/C40H50O10/c1-33(2)13-7-15-35(5)21(33)11-17-37-25-23(39(45,29(35)37)31(43)49-37)19(27(41)47-25)9-10-20-24-26(48-28(20)42)38-18-12-22-34(3,4)14-8-16-36(22,6)30(38)40(24,46)32(44)50-38/h9-10,21-26,29-30,45-46H,7-8,11-18H2,1-6H3/b19-9-,20-10+/t21?,22 690.34 101221496 BXGC0031444 Protosappanin E1 C32H26O11 PTEHIEUVVCAMMF-SEVDZJIVSA-N Oc1ccc2c(c1)OC[C@@]13[C@]2(O[C@@H](O3)[C@]2(O)COc3cc(O)ccc3c3c(C2)cc(O)c(c3)O)c2cc(O)c(cc2C1)O InChI=1S/C32H26O11/c33-17-1-3-19-20-9-25(37)23(35)5-15(20)11-30(39,13-40-27(19)7-17)29-42-31-12-16-6-24(36)26(38)10-22(16)32(31,43-29)21-4-2-18(34)8-28(21)41-14-31/h1-10,29,33-39H,11-14H2/t29-,30-,31-,32-/m1/s1 586.15 14608471 BXGC0031445 neohesperidin C28H34O15 ARGKVCXINMKCAZ-QJBIFVCTSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 610.19 457806 BXGC0031446 Triptexanthoside B C25H28O16 FTYIJAUGPNLPPB-SAWSEMFESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)ccc4c3c(=O)c3c(o4)cc(cc3O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H28O16/c26-5-12-16(30)19(33)21(35)24(39-12)37-6-13-17(31)20(34)22(36)25(40-13)41-23-8(28)1-2-10-15(23)18(32)14-9(29)3-7(27)4-11(14)38-10/h1-4,12-13,16-17,19-22,24-31,33-36H,5-6H2/t12-,13-,16-,17-,19+,20+,21-,22-,24-,25+/m1/s1 2,6,8-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one 584.14 11801423 BXGC0031447 GENTIRIGEOSIDE E C42H70O16 VRJXPIOFTJEYMJ-BQFHCAHQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(C[C@H](O)[C@@H](C(O2)(C)C)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O16/c1-37(2)24-11-15-41(7)25(9-8-19-20(10-14-40(19,41)6)42(36(52)53)16-21(45)33(51)38(3,4)58-42)39(24,5)13-12-26(37)56-35-32(30(49)28(47)23(18-44)55-35)57-34-31(50)29(48)27(46)22(17-43)54-34/h19-35,43-51H,8-18H2,1-7H3,(H,52,53)/t19-,20+,21+ (2S,4S,5S)-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopent 830.47 44422968 CHEMBL267683 BXGC0031448 n.a C28H44O5 YTAGCJWXVWWMHC-GDEAAFEVSA-N CC(=O)O[C@H]1C[C@@H]2[C@]3(C)CC[C@H]4[C@]([C@@H]3CC(=O)[C@@]2([C@@H]2[C@@H]1[C@](C)(O)OC2)C)(C)CCCC4(C)C InChI=1S/C28H44O5/c1-16(29)33-18-13-21-26(5)12-9-19-24(2,3)10-8-11-25(19,4)20(26)14-22(30)27(21,6)17-15-32-28(7,31)23(17)18/h17-21,23,31H,8-15H2,1-7H3/t17-,18-,19+,20-,21+,23-,25-,26+,27+,28+/m0/s1 460.32 BXGC0031449 1,3-propanediol C3H8O2 YPFDHNVEDLHUCE-UHFFFAOYSA-N OCCCO InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2 propane-1,3-diol 76.05 10442 DB02774 PDO CHEMBL379652 BXGC0031450 Sophoranone C30H36O4 IORSRBKNYXPSDO-NDEPHWFRSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1 (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 460.26 441767 CHEMBL3314594 BXGC0031451 Eicosyl ferulate C30H50O4 UBNJQWYYWIBSGN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(c(c1)OC)O InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3 icosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 474.37 149045 BXGC0031452 n.a C25H34O12 BGHJPAAKWMIBKL-RRNJGUTDSA-N OCCCc1ccc(c(c1)O)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C25H34O12/c1-34-18-10-14(5-6-15(18)29)24(37-25-23(33)22(32)21(31)19(11-27)36-25)20(12-28)35-17-7-4-13(3-2-8-26)9-16(17)30/h4-7,9-10,19-33H,2-3,8,11-12H2,1H3/t19-,20+,21-,22+,23-,24-,25+/m1/s1 526.21 BXGC0031453 n.a C51H82O21 DSIMBHGLGKGFRL-WVDLCQPCSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@@]3([C@@H]4C[C@@H]4[C@H]3[C@@H](C)[C@@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([ InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-39(60)36(57)33(54)22(3)64-45)43(35(56)31(18-53)68-48)70-46-41(62)38(59)42(23(4)65-46)69-47-40(61)37(58)34(55)30(17-52)67-4 1030.53 BXGC0031454 (1S)-1,2,3,4,4a,5,6,7,8,8abeta-Decahydro-1alpha,4abeta-dimethyl-6-methylene-5beta-[(3S)-3-methyl-5-oxohexyl]-1beta-naphthalenecarboxylic acid methyl ester C22H36O3 BXFIQIHHUYQVJG-GKYSZPLNSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@@H]1CCC(=C)[C@@H]2CC[C@@H](CC(=O)C)C)C InChI=1S/C22H36O3/c1-15(14-17(3)23)8-10-18-16(2)9-11-19-21(18,4)12-7-13-22(19,5)20(24)25-6/h15,18-19H,2,7-14H2,1,3-6H3/t15-,18-,19-,21+,22-/m0/s1 methyl (1S,4aR,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxohexyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 348.27 102239830 BXGC0031455 4,4'-diapolycopenoic acid C30H38O2 FUIUCBAOBOEADA-ZPZIOZIESA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C InChI=1S/C30H38O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-23H,1-7H3,(H,31,32)/b9-8+,17-10+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid 430.29 71533522 BXGC0031456 Combretastatin B-1 C18H22O6 ZSNYQENLWQYSRK-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2O)O)OC)cc(c1OC)OC InChI=1S/C18H22O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h7-10,19-20H,5-6H2,1-4H3 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol 334.14 135716 CHEMBL285152 BXGC0031457 ACTIPHENOL C15H17NO4 YTLMIHBTPWTPEV-UHFFFAOYSA-N OC1=NC(=O)CC(C1)CC(=O)c1cc(C)cc(c1O)C InChI=1S/C15H17NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h3-4,10,20H,5-7H2,1-2H3,(H,16,18,19) 4-[2-(2-hydroxy-3,5-dimethylphenyl)-2-oxoethyl]piperidine-2,6-dione 275.12 245940 100273 CHEMBL3186963 BXGC0031458 norcowanin C28H32O6 YACCKSNWKYYRID-LICLKQGHSA-N C/C(=C\Cc1c(O)c(O)cc2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)/CCC=C(C)C InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-24-22(14-21(30)26(19)31)34-23-13-20(29)18(11-9-16(3)4)27(32)25(23)28(24)33/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+ 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one 464.22 11518330 CHEMBL463409 BXGC0031459 n.a C12H20O5 BFIDNRPVSXOGQW-XGYGXWHZSA-N CCC[C@@H]1OC(=O)CC[C@@H](/C=C/[C@H]([C@H]1O)O)O InChI=1S/C12H20O5/c1-2-3-10-12(16)9(14)6-4-8(13)5-7-11(15)17-10/h4,6,8-10,12-14,16H,2-3,5,7H2,1H3/b6-4+/t8-,9-,10+,12-/m1/s1 (2S,3R,4R,5E,7S)-3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one 244.13 118260271 BXGC0031460 communic acid C20H30O2 YGBZFOQXPOGACY-HXCMUKNZSA-N C=C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C(=O)O)/C InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8-/t16-,17+,19+,20?/m0/s1 (4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 302.22 92043382 BXGC0031461 n.a C20H26O11 XEEBIXBFIAEQFZ-AJAJDKFCSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H26O11/c21-8-11-14(23)17(26)19(29-11)28-9-12-15(24)16(25)18(27)20(30-12)31-13(22)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-21,23-27H,8-9H2/b7-6+/t11-,12-,14+,15-,16+,17-,18-,19+,20+/m1/s1 [(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-phenylprop-2-enoate 442.15 11525027 BXGC0031462 quercetin 3-O-(3',6"-O-di-p-coumaroyl)-glucoside C39H32O16 RMWPNUYFHAPTBJ-NRDVXICOSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O InChI=1S/C39H32O16/c40-22-8-1-19(2-9-22)5-13-30(46)51-18-29-33(48)37(54-31(47)14-6-20-3-10-23(41)11-4-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-7-12-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b13-5+,14-6+/t29-,33-,35- [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 756.17 23265223 BXGC0031463 n.a C40H60O14 OCEXOAWTZQOMCE-MLWUSFRBSA-N CO[C@@H]1C[C@H](O[C@H]([C@@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(O)c1ccoc1C InChI=1S/C40H60O14/c1-19-25(11-13-48-19)40(45)12-10-26-24(38(40)44)9-8-23-14-29(28(42)18-39(23,26)5)52-33-17-31(47-7)37(22(4)51-33)54-32-15-27(41)36(21(3)50-32)53-34-16-30(46-6)35(43)20(2)49-34/h8,11,13,20-22,24,26-37,41-43,45H,9-10,12,14-18H2,1-7H3/t20-, 764.4 BXGC0031464 Hannokinol C19H24O4 GZVIQGVWSNEONZ-UHFFFAOYSA-N OC(CC(CCc1ccc(cc1)O)O)CCc1ccc(cc1)O InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol 316.17 14427394 BXGC0031465 Pseudobrucine C23H26N2O5 JNNROFOMHXIAMQ-GPVNIRROSA-N COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2C4(O)CC4C3C(CC1=O)OCC=C4C2 InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13?,18?,20?,21-,22-,23?/m0/s1 (8aS,13aS)-5a-hydroxy-10,11-dimethoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 410.18 5320756 BXGC0031466 Phenethyl sophoroside C20H30O11 BSSIFJHEGYUPRJ-HNCKFYPBSA-N OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H30O11/c21-8-11-13(23)15(25)17(27)19(29-11)31-18-16(26)14(24)12(9-22)30-20(18)28-7-6-10-4-2-1-3-5-10/h1-5,11-27H,6-9H2/t11-,12-,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 446.18 51136362 BXGC0031467 Glycoside A C54H86O24 YSCJAYPKBYRXEZ-HZPINHDXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([ InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(77-45-37(65)34(62)31(59)25(20-56)72-45)40(39(67)41(76-47)43(68)69)75-44-36(64)33(61)30(5 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S, 1118.55 44566498 CHEMBL505495 BXGC0031468 D-Trehalose, 7TMS derivative C33H78O11Si7 UKHUTQREQAFREY-UHFFFAOYSA-N OCC1OC(OC2OC(CO[Si](C)(C)C)C(C(C2O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C(C(C1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C InChI=1S/C33H78O11Si7/c1-45(2,3)35-23-25-27(40-47(7,8)9)29(42-49(13,14)15)31(44-51(19,20)21)33(37-25)38-32-30(43-50(16,17)18)28(41-48(10,11)12)26(24(22-34)36-32)39-46(4,5)6/h24-34H,22-23H2,1-21H3 [3,4,5-tris(trimethylsilyloxy)-6-[3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methanol 846.39 553904 BXGC0031469 Molephantinin C20H24O6 VUURQISRHJCAJY-QDJZJPPGSA-N C/C=C(/C(=O)O[C@H]1C/C(=C/C(=O)/C=C(\[C@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)O)/C)/C)\C InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17+,18-/m0/s1 [(3aR,4S,6E,9Z,11R,11aS)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate 360.16 5319860 BXGC0031470 n.a C15H22O9 UNSACEOBUSYVIQ-KJWHEZOQSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1Oc1cc(OC)c(c(c1)OC)CO)O)O InChI=1S/C15H22O9/c1-21-9-3-7(4-10(22-2)8(9)5-16)23-14-11(6-17)24-15(20)13(19)12(14)18/h3-4,11-20H,5-6H2,1-2H3/t11-,12-,13-,14-,15-/m1/s1 346.13 BXGC0031471 3,7,3',5'-tetramethylmyricetin C19H18O8 PXABCNYYUFHVMN-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(OC)c(c(c1)OC)O InChI=1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(19(26-4)17(15)22)9-5-13(24-2)16(21)14(6-9)25-3/h5-8,20-21H,1-4H3 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,7-dimethoxychromen-4-one 374.1 44259713 BXGC0031472 Gambriin A1 C30H28O12 AAOPKIFUFWCDQZ-VIUUMSQESA-N Oc1cc(O)c(c(c1)O)C[C@@H]([C@H](c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2/t24-,26-,27+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(1S,2S)-1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-chromene-3,5,7-triol 580.16 101406540 BXGC0031473 Oblongifoliagarcinine D C27H30O3 ALXVGKQZPCQVFB-UHFFFAOYSA-N CC(=CCc1cc(cc2c1OC(C)(C)C=C2)c1cc(O)c2c(c1)C=CC(O2)(C)C)C InChI=1S/C27H30O3/c1-17(2)7-8-18-13-21(14-19-9-11-26(3,4)29-24(18)19)22-15-20-10-12-27(5,6)30-25(20)23(28)16-22/h7,9-16,28H,8H2,1-6H3 6-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,2-dimethylchromen-8-ol 402.22 24882247 BXGC0031474 (3R,4R)-DMI C16H16O5 YZBBUYKPTHDZHF-BBRMVZONSA-N COc1ccc(c(c1)O)[C@@H]1COc2c([C@@H]1O)ccc(c2)O InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16-/m0/s1 (3R,4R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-4,7-diol 288.1 25202196 BXGC0031475 Homoeriodictyol 7-O-Beta-D-Glucopyranoside C22H24O11 KZQCCKUDYVSOLC-YMTXFHFDSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 (2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 464.13 21629877 CHEMBL1086150 BXGC0031476 Kuwanon G C23H28O9 BWAZUXQZSXFTJK-FXCGHDBCSA-N C[C@@H]1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)[C@H]([C@](C(=O)[C@@H]2[C@H]1O2)(C)O)OC(=O)C(=C)C InChI=1S/C23H28O9/c1-9(2)20(25)31-16-14-12(6)22(27)29-13(14)8-11(5)15-17(30-15)18(24)23(7,28)19(16)32-21(26)10(3)4/h11,13-17,19,28H,1,3,6,8H2,2,4-5,7H3/t11-,13-,14+,15+,16+,17+,19-,23-/m1/s1 448.17 10182259 BXGC0031477 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic Acid C15H20O3 RDGFGQJFNSCICW-ABAIWWIYSA-N OC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)C1)C InChI=1S/C15H20O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h11H,1,4-8H2,2-3H3,(H,17,18)/t11-,15+/m1/s1 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid 248.14 11054003 CHEMBL4067217 BXGC0031478 Myrcenyl acetate C12H18O2 YGUUXLXMTKARJN-DHZHZOJOSA-N C=CC(=C)CC/C=C(/COC(=O)C)\C InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,8H,1-2,6-7,9H2,3-4H3/b11-8+ [(2E)-2-methyl-6-methylideneocta-2,7-dienyl] acetate 194.13 5319724 BXGC0031479 n.a C34H34O8 NYVQPWPDHCBILK-PXIOCEODSA-N O=C(c1ccccc1)O[C@@H]1[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@@H]1OC(=O)c1ccccc1)(O)[C@](C)(C=CC2)C(=O)O)C InChI=1S/C34H34O8/c1-20-23-15-18-40-25(23)19-24-26(20)27(41-29(35)21-11-6-4-7-12-21)28(42-30(36)22-13-8-5-9-14-22)34(39)32(24,2)16-10-17-33(34,3)31(37)38/h4-15,17-18,20,24,26-28,39H,16,19H2,1-3H3,(H,37,38)/t20-,24-,26-,27+,28+,32+,33+,34-/m0/s1 (4S,4aS,5R,6R,6aS,7R,11aS,11bR)-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-5,6,6a,7,11,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 570.23 10531102 BXGC0031480 Lappaol D C31H36O10 HDTODGZKAUQBPM-UHFFFAOYSA-N COc1cc(CC2C(=O)OCC2Cc2ccc(c(c2)OC)OC)cc(c1O)C(C(c1ccc(c(c1)OC)O)O)CO InChI=1S/C31H36O10/c1-37-25-8-5-17(12-27(25)39-3)9-20-16-41-31(36)21(20)10-18-11-22(30(35)28(13-18)40-4)23(15-32)29(34)19-6-7-24(33)26(14-19)38-2/h5-8,11-14,20-21,23,29,32-35H,9-10,15-16H2,1-4H3 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 568.23 46174000 BXGC0031481 10,13-Octadecadienoicacidmethylester C19H34O2 TYEPJNKESLRTEJ-AVQMFFATSA-N CCCC/C=C/C/C=C/CCCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7,9-10H,3-5,8,11-18H2,1-2H3/b7-6+,10-9+ methyl (10E,13E)-octadeca-10,13-dienoate 294.26 5365678 BXGC0031482 n.a C16H22O11 CBXLCEGPMWRVQS-NBAQJLOJSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](CC3)C(=O)O)C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C16H22O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h4-6,8-12,15-20H,1-3H2,(H,21,22)(H,23,24)/t5-,6+,8-,9+,10-,11-,12-,15+,16+/m1/s1 390.12 BXGC0031483 5-(3,7-Dimethyl-2,6-octadienyloxy)-2-(2-methylpropanoyl)-1,3-benzenediol C20H28O4 TUADKQOMMLPDOK-OQLLNIDSSA-N C/C(=C\COc1cc(O)c(c(c1)O)C(=O)C(C)C)/CCC=C(C)C InChI=1S/C20H28O4/c1-13(2)7-6-8-15(5)9-10-24-16-11-17(21)19(18(22)12-16)20(23)14(3)4/h7,9,11-12,14,21-22H,6,8,10H2,1-5H3/b15-9+ 332.2 14282611 CHEMBL470259 BXGC0031484 Indicumolide C C15H24O4 COAQKOGOEILNMA-WLCDGYCFSA-N OC(=O)C([C@@H]1CC[C@@]([C@H]2[C@H]1C=C(C)[C@H](C2)O)(C)O)C InChI=1S/C15H24O4/c1-8-6-11-10(9(2)14(17)18)4-5-15(3,19)12(11)7-13(8)16/h6,9-13,16,19H,4-5,7H2,1-3H3,(H,17,18)/t9?,10-,11-,12+,13-,15+/m0/s1 2-[(1R,4R,4aR,6S,8aR)-4,6-dihydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid 268.17 44477823 BXGC0031485 digoxigenin-bis(digitoxoside) C35H54O11 NTSBMKIZRSBFTA-AIDOXSFESA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-fur 650.37 92999 231663 CHEMBL1151 BXGC0031486 n.a C34H32O11 FICNVOULKMUCLH-PYHGYAPTSA-N OC[C@@H]1O[C@@H](Oc2cc(/C=C/c3ccc4c(c3)[C@H](c3cc(O)cc(c3)O)[C@H](O4)c3ccc(cc3)O)cc(c2)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-10-18(9-22(37)15-25)2-1-17-3-8-27-26(11-17)29(20-12-23(38)14-24(39)13-20)33(44-27)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29-,30+,31-,32-,33+,34+/m0/s1 616.19 BXGC0031487 Mancinellin C36H52O8 NEZVVESVXBEHTR-YYHKZOSKSA-N CCCCCCCCC/C=C/C=C/C=C/C(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O InChI=1S/C36H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(38)43-34-21-24(3)35(41)25-20-23(2)29(39)36(25,42)31(40)33(22-37)30(44-33)27(35)28(34)32(34,4)5/h14-20,24-25,27-28,30-31,37,40-42H,6-13,21-22H2,1-5H3/b15-14+,17-16+,19-18+/t24-,25+,27-,28-,30+,3 612.37 5281378 CHEMBL502052 BXGC0031488 Wogonoside C22H20O11 OBVZFHXNNMIIRJ-HBCLNWRISA-N O=C[C@@](c1cc(O)c2c(c1OC)oc(cc2=O)c1ccccc1)([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O InChI=1S/C22H20O11/c1-32-18-11(22(31,9-23)20(28)16(26)17(27)21(29)30)7-12(24)15-13(25)8-14(33-19(15)18)10-5-3-2-4-6-10/h2-9,16-17,20,24,26-28,31H,1H3,(H,29,30)/t16-,17+,20+,22-/m1/s1 (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-5-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)-6-oxohexanoic acid 460.1 29927693 BXGC0031489 Dehydroxy-isocalamendiol C15H24O LZJKACCRRXUWAR-UHFFFAOYSA-N C=C1CCC2C(C1)(O)C(=CCC2C)C(C)C InChI=1S/C15H24O/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13,14)16/h8,10,12,14,16H,3,5-7,9H2,1-2,4H3 8-methyl-3-methylidene-5-propan-2-yl-1,2,4,7,8,8a-hexahydronaphthalen-4a-ol 220.18 535379 BXGC0031490 n.a C17H31N3O2 YMALJVLSPODBKM-PMPSAXMXSA-N CC[C@@H]([C@@H]1C=CC[C@H]2N1CCCNCCCCN=C(C2)O)O InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,8,14-16,18,21H,2-4,6-7,9-13H2,1H3,(H,19,22)/t14-,15+,16+/m1/s1 309.24 BXGC0031491 1-acetyllycorine C18H19NO5 BIGUPJIJZYZJMV-VIBAHUMZSA-N CC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1 329.13 443672 50221063 CHEMBL251077 BXGC0031492 n.a C24H38O12 VDAZRFVAXOLDPQ-SXSPBNHBSA-N OC[C@@H]1O[C@](O[C@H]2[C@H](O)CC(C(=C2C)/C=C/C(=O)C)(C)C)([C@H]([C@@H]([C@H]1O)O)O)[C@H]1OC[C@@]([C@@H]1O)(O)CO InChI=1S/C24H38O12/c1-11(27)5-6-13-12(2)18(14(28)7-22(13,3)4)36-24(21-20(32)23(33,9-26)10-34-21)19(31)17(30)16(29)15(8-25)35-24/h5-6,14-21,25-26,28-33H,7-10H2,1-4H3/b6-5+/t14-,15+,16+,17-,18-,19+,20-,21+,23+,24+/m1/s1 518.24 BXGC0031493 11-Hexadecen-1-ol C16H32O RHVMNRHQWXIJIS-UHFFFAOYSA-N CCCCC=CCCCCCCCCCCO InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3 hexadec-11-en-1-ol 240.25 41965 BXGC0031494 (R)-(+)-Citronellic acid C10H18O2 GJWSUKYXUMVMGX-SECBINFHSA-N C[C@@H](CC(=O)O)CCC=C(C)C InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m1/s1 (3R)-3,7-dimethyloct-6-enoic acid 170.13 6999957 BXGC0031495 12-O-Cinnamoyl-20-O-tigloyl sarcostin C35H46O8 RIRVOPAJVIIDPB-GZTWAVAHSA-N C/C=C(/C(=O)OC([C@]1(O)CC[C@]2([C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)CC1[C@@]2(O)CC=C2[C@]1(C)CC[C@@H](C2)O)O)C)\C InChI=1S/C35H46O8/c1-6-22(2)30(38)42-23(3)33(39)18-19-35(41)32(33,5)28(43-29(37)13-12-24-10-8-7-9-11-24)21-27-31(4)16-15-26(36)20-25(31)14-17-34(27,35)40/h6-14,23,26-28,36,39-41H,15-21H2,1-5H3/b13-12+,22-6+/t23?,26-,27?,28+,31-,32+,33+,34-,35+/m0/s1 1-[(3S,8S,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate 594.32 5315910 BXGC0031496 n.a C44H70O15 LGMWFKONNQTKMT-RFCMOCHSSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H70O15/c1-21(47)55-35-33(52)31(50)25(20-46)57-37(35)58-29-12-13-41(6)26(40(29,4)5)11-14-42(7)27(41)10-9-22-23-17-39(2,3)15-16-44(23,28(48)18-43(22,42)8)38(54)59-36-34(53)32(51)30(49)24(19-45)56-36/h9,23-37,45-46,48-53H,10-20H2,1-8H3/t23-,24+,2 838.47 BXGC0031497 n.a C36H56O14 FEVOMNKPGSCTSZ-BRIONVFCSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@H]3C2=CCOC2=O)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H56O14/c1-16-29(50-32-27(41)26(40)25(39)23(15-37)49-32)30(45-4)28(42)33(47-16)48-18-7-10-34(2)17(13-18)5-6-21-20(34)8-11-35(3)24(19-9-12-46-31(19)43)22(38)14-36(21,35)44/h9,16-18,20-30,32-33,37-42,44H,5-8,10-15H2,1-4H3/t16-,17-,18+,20+,21-,22+ 712.37 BXGC0031498 Vina-Ginsenoside R1 C44H74O15 VTZDPCBUMTUOMY-SQJVAXJPSA-N CC([C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O)C)(O)C InChI=1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3/t20-,22+,23-,2 [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2 842.5 44584744 CHEMBL509866 BXGC0031499 n.a C20H26O4 LTLZWHMFKURVPA-KUVZFAPJSA-N COC(=O)/C=C\c1ccc(cc1)OC/C=C(/C[C@H](C=C(C)C)O)\C InChI=1S/C20H26O4/c1-15(2)13-18(21)14-16(3)11-12-24-19-8-5-17(6-9-19)7-10-20(22)23-4/h5-11,13,18,21H,12,14H2,1-4H3/b10-7-,16-11+/t18-/m0/s1 330.18 BXGC0031500 n.a C44H64O23 PEVWIGNKOSRYCF-KABYCWAOSA-N OC[C@H]([C@@H]1C[C@@H]([C@@H]([C@H]1COC(=O)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)OC(=O)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C44H64O23/c1-7-20-23(26(39(56)58-5)16-61-41(20)66-43-37(54)35(52)33(50)29(13-46)64-43)10-31(48)60-15-25-19(4)28(9-22(25)18(3)12-45)63-32(49)11-24-21(8-2)42(62-17-27(24)40(57)59-6)67-44-38(55)36(53)34(51)30(14-47)65-44/h7-8,16-19,22-25,28-30,33-38 960.38 BXGC0031501 SILYMARIN C25H22O10 FDQAOULAVFHKBX-AVXBPMQLSA-N OCC1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24-,25-/m1/s1 (2R,3S)-3,5,7-trihydroxy-2-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 45358153 BXGC0031502 Yunnancoronarin E C20H28O3 SYQKBFKTJJPSSR-ISTGMHRISA-N C=C1C(O)C(O)C2[C@]([C@H]1/C=C\c1cocc1)(C)CCCC2(C)C InChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h6-8,11-12,15-18,21-22H,1,5,9-10H2,2-4H3/b7-6-/t15-,16?,17?,18?,20+/m0/s1 (4R,4aR)-4-[(Z)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol 316.2 5315416 BXGC0031503 Gamma-undecalactone C11H20O2 PHXATPHONSXBIL-JTQLQIEISA-N CCCCCCC[C@H]1CCC(=O)O1 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1 (5S)-5-heptyloxolan-2-one 184.15 441644 BXGC0031504 (1S)-alpha-Methylene-1beta,3beta,6alpha-trihydroxy-3,8alpha-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-5alpha-acetic acid 5,6-lactone C15H20O4 GJZRCZNNCFCMSY-CEGJCCPISA-N C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC2=C1[C@@H](O)C[C@@]2(C)O InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h7,9,11-12,16,18H,2,4-6H2,1,3H3/t7-,9+,11-,12+,15+/m0/s1 (3aR,5S,6S,8R,9aR)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-4,5,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one 264.14 102408121 BXGC0031505 nomilin C28H34O9 KPDOJFFZKAUIOE-MFPNAYRGSA-N CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@@H]3c1ccoc1)C)(C)C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21-,22-,25+,26-,27+,28-/m1/s1 514.22 12313416 CHEMBL500167 BXGC0031506 5,7-Dihydroxy-3,4',8-trimethoxyflavone C18H16O7 RXQVMRRNRHSOTC-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(OC)c(O)cc(c2c(=O)c1OC)O InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)15-18(24-3)14(21)13-11(19)8-12(20)16(23-2)17(13)25-15/h4-8,19-20H,1-3H3 5,7-dihydroxy-3,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one 344.09 13916278 CHEMBL349895 BXGC0031507 ulexin C C25H22O6 ZCPMFYOKWFXSAI-UHFFFAOYSA-N O=c1c(coc2c1c(O)c1c(c2)oc(c1)C(O)(C)C)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C25H22O6/c1-24(2)8-7-14-9-13(5-6-17(14)31-24)16-12-29-19-11-18-15(22(26)21(19)23(16)27)10-20(30-18)25(3,4)28/h5-12,26,28H,1-4H3 6-(2,2-dimethylchromen-6-yl)-4-hydroxy-2-(2-hydroxypropan-2-yl)furo[3,2-g]chromen-5-one 418.14 5323553 CHEMBL517608 BXGC0031508 Acronycidine C15H15NO5 XTCGYRFLVLFRGW-UHFFFAOYSA-N COc1cc(OC)c2c(c1OC)nc1c(c2OC)cco1 InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3 4,5,7,8-tetramethoxyfuro[2,3-b]quinoline 289.1 95708 BXGC0031509 11,14-Octadecadienoic acid, methyl ester C19H34O2 KXQNNBUXFKDSAX-HHWLVVFRSA-N CCC/C=C/C/C=C/CCCCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h5-6,8-9H,3-4,7,10-18H2,1-2H3/b6-5+,9-8+ methyl (11E,14E)-octadeca-11,14-dienoate 294.26 5365677 BXGC0031510 2beta,4beta-Bis(2,4,5-trimethoxyphenyl)-3beta,5alpha-dimethyltetrahydrofuran C24H32O7 XCWBENSTFQIQNV-IRJBIBJCSA-N COc1cc(OC)c(cc1[C@@H]1O[C@H]([C@@H]([C@@H]1C)c1cc(OC)c(cc1OC)OC)C)OC InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m0/s1 (2S,3S,4S,5R)-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)oxolane 432.21 122187716 CHEMBL3609607 BXGC0031511 Symphoxanthone C18H16O6 ZBJZNRJIJCYESW-UHFFFAOYSA-N C=CC(c1cc(O)c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C InChI=1S/C18H16O6/c1-4-18(2,3)9-7-11(20)14(22)12-13(21)8-5-6-10(19)15(23)16(8)24-17(9)12/h4-7,19-20,22-23H,1H2,2-3H3 1,2,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one 328.09 15292820 CHEMBL4093732 BXGC0031512 Dictamnoside N C18H30O8 WBBGHNOGIHYRBE-IYPLLWOFSA-N OC[C@H]1O[C@@H](O[C@@]2(C)C[C@H](O)C=C[C@@H]3[C@@H]2CC[C@@]3(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H30O8/c1-17(24)6-5-11-10(17)4-3-9(20)7-18(11,2)26-16-15(23)14(22)13(21)12(8-19)25-16/h3-4,9-16,19-24H,5-8H2,1-2H3/t9-,10-,11+,12-,13-,14+,15-,16+,17-,18+/m1/s1 (2S,3R,4S,5S,6R)-2-[[(1R,3aS,4S,6S,8aR)-1,6-dihydroxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulen-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 374.19 11003271 BXGC0031513 Rutarin C20H24O10 JWWFVRMFYKPZNE-RINUOYIASA-N OC[C@H]1O[C@@H](Oc2c3OC(Cc3cc3c2oc(=O)cc3)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11?,13-,14+,15-,19+/m1/s1 2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one 424.14 12315119 BXGC0031514 Sampangine C15H8N2O BWQKHOMAOVUASZ-UHFFFAOYSA-N O=C1c2ccccc2c2c3c1nccc3ccn2 InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H 232.06 387195 CHEMBL435201 BXGC0031515 (2Z,4Z)-N-Isobutyl-2,4-undecadiene-8,10-diynamide C15H19NO PSAKYIJFKFCZFO-BASFJDSNSA-N C#CC#CCC/C=C\C=C/C(=NCC(C)C)O InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17)/b10-9-,12-11- (2Z,4Z)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide 229.15 101227583 BXGC0031516 Floralquinquenoside D C42H72O15 YQUSSKADRHYVPT-QTYVTQAZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC(C(=C)C)OO)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O15/c1-20(2)23(57-52)10-16-42(8,56-37-35(51)33(49)31(47)25(19-44)54-37)21-9-14-41(7)29(21)22(45)17-27-39(5)13-12-28(38(3,4)26(39)11-15-40(27,41)6)55-36-34(50)32(48)30(46)24(18-43)53-36/h21-37,43-52H,1,9-19H2,2-8H3/t21-,22+,23?,24+,25+,26-,2 (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclo 816.49 23652174 BXGC0031517 ISOCARDOPATINE C24H16S4 AJDPUENWMJCJEF-HDICACEKSA-N c1csc(c1)c1ccc(s1)C#C[C@@H]1CC[C@@H]1C#Cc1ccc(s1)c1cccs1 InChI=1S/C24H16S4/c1-3-21(25-15-1)23-13-11-19(27-23)9-7-17-5-6-18(17)8-10-20-12-14-24(28-20)22-4-2-16-26-22/h1-4,11-18H,5-6H2/t17-,18+ 2-thiophen-2-yl-5-[2-[(1S,2R)-2-[2-(5-thiophen-2-ylthiophen-2-yl)ethynyl]cyclobutyl]ethynyl]thiophene 432.01 76330007 CHEMBL2252903 BXGC0031518 Punicalagin C48H28O30 ZJVUMAFASBFUBG-RILGRMFESA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3- 1084.07 16148440 50377922 CHEMBL506814 BXGC0031519 Griffithinam C17H13NO4 QKAHURDEAZTVNH-UHFFFAOYSA-N COc1cc2C(=Nc3c2c(c1O)c1cccc(c1c3)OC)O InChI=1S/C17H13NO4/c1-21-12-5-3-4-8-9(12)6-11-14-10(17(20)18-11)7-13(22-2)16(19)15(8)14/h3-7,19H,1-2H3,(H,18,20) 295.08 5317823 BXGC0031520 n.a C19H32O2 YWNVUSYLDSLXLI-QFHJOOASSA-N CC(CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C InChI=1S/C19H32O2/c1-13(2)7-9-15-14(3)8-10-16-18(15,4)11-6-12-19(16,5)17(20)21/h13,15-16H,3,6-12H2,1-2,4-5H3,(H,20,21)/t15-,16+,18+,19+/m0/s1 292.24 BXGC0031521 perlatolinic acid C25H32O7 UTAQXQVSEKIWBB-UHFFFAOYSA-N CCCCCc1cc(OC)cc(c1C(=O)Oc1cc(O)c(c(c1)CCCCC)C(=O)O)O InChI=1S/C25H32O7/c1-4-6-8-10-16-13-19(15-20(26)22(16)24(28)29)32-25(30)23-17(11-9-7-5-2)12-18(31-3)14-21(23)27/h12-15,26-27H,4-11H2,1-3H3,(H,28,29) 2-hydroxy-4-(2-hydroxy-4-methoxy-6-pentylbenzoyl)oxy-6-pentylbenzoic acid 444.21 174857 CHEMBL2006643 BXGC0031522 Microgrewiapine A C17H29NO ZBJGGLXQNXXXRO-VCZRHBNQSA-N CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@@H](N1C)C)O InChI=1S/C17H29NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17+/m0/s1 (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-ol 263.22 71576920 CHEMBL2334868 BXGC0031523 casuarinin C41H28O26 MMQXBTULXAEKQE-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)OC1COC(=O)c2cc(O)c(c(c2c2c(C(=O)OC1C1OC(=O)c3cc(O)c(c(c3c3c4C(=O)OC1C(O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42- 936.09 157395 BXGC0031524 3-O-methyl droserone C12H10O4 WIQMWNKYSYJIQG-UHFFFAOYSA-N COC1=C(C)C(=O)c2c(C1=O)c(O)ccc2 InChI=1S/C12H10O4/c1-6-10(14)7-4-3-5-8(13)9(7)11(15)12(6)16-2/h3-5,13H,1-2H3 5-hydroxy-3-methoxy-2-methylnaphthalene-1,4-dione 218.06 12322315 CHEMBL1094241 BXGC0031525 naamine A C19H21N3O2 UKDSUTMIUKSRCH-UHFFFAOYSA-N COc1ccc(cc1)Cc1[nH]c(=N)n(c1Cc1ccc(cc1)O)C InChI=1S/C19H21N3O2/c1-22-18(12-14-3-7-15(23)8-4-14)17(21-19(22)20)11-13-5-9-16(24-2)10-6-13/h3-10,23H,11-12H2,1-2H3,(H2,20,21) 4-[[2-amino-5-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]phenol 323.16 10019087 CHEMBL246083 BXGC0031526 2beta-(3-Methoxy-4-hydroxyphenyl)-3alpha-methyl-5-allyl-7-methoxy-2,3-dihydrobenzofuran C20H22O4 CPRYHVRGHCAOEE-CWTRNNRKSA-N C=CCc1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc(c(c1)OC)O InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5,7-12,19,21H,1,6H2,2-4H3/t12-,19-/m1/s1 2-methoxy-4-[(2R,3R)-7-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol 326.15 101434748 BXGC0031527 Yucalexin B9 C20H28O3 KVDLINJXYLXARR-NIVYOZJYSA-N O=C1C[C@@]2(C)[C@@H]3CC(=O)[C@]4(C[C@]3(CC[C@@H]2C([C@@H]1O)(C)C)C=C4)C InChI=1S/C20H28O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-14,16,23H,5-6,9-11H2,1-4H3/t13-,14+,16-,18-,19-,20+/m1/s1 316.2 5352023 BXGC0031528 1,3-diacetylvilasinin C30H40O7 WGBLBVXSYGYVPN-DBWCOQHTSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@H]3OC2)O)C)C InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24-,25-,26+,27-,28+,29-,30-/m0/s1 512.28 44566526 CHEMBL463701 BXGC0031529 armepavine C19H23NO3 ZBKFZIUKXTWQTP-QGZVFWFLSA-N COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)O)C InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol 313.17 442169 CHEMBL1186510 BXGC0031530 2-heptanethiol C7H16S DAZNOIJJVKASGS-UHFFFAOYSA-N CCCCCC(S)C InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3 heptane-2-thiol 132.1 522071 BXGC0031531 n.a C30H46O4 ZWXPNDUTGNVQEU-XJAUXZBBSA-N O[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H]1OC1(C)C InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3/t17-,18-,19+,21+,22-,24-,25+,28+,29-,30+/m0/s1 470.34 BXGC0031532 n.a C30H26O6 ZTEUZOLDIGBRHR-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCc1c2cc(O)c(c1)c1cc(OC)c2c(c1O)CCc1c2ccc(c1)O InChI=1S/C30H26O6/c1-35-19-10-17-4-3-16-11-23(25(32)13-22(16)28(17)26(33)12-19)24-14-27(36-2)29-20-8-6-18(31)9-15(20)5-7-21(29)30(24)34/h6,8-14,31-34H,3-5,7H2,1-2H3 482.17 BXGC0031533 abyssinone I C20H18O4 MITHUEHYZARDCT-SFHVURJKSA-N Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1 (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one 322.12 442152 CHEMBL455626 BXGC0031534 n.a C10H16O TYDDWHVJHGIJCW-OLKPEBQYSA-N C=C/C(=C/C[C@H](C(=C)C)O)/C InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3/b9-6+/t10-/m1/s1 (3R,5E)-2,6-dimethylocta-1,5,7-trien-3-ol 152.12 92256191 BXGC0031535 (2R)-2beta-(4-Hydroxyphenyl)-3alpha-methyl-5-(1-propenyl)-7-methoxy-2,3-dihydrobenzofuran C19H20O3 CWFOGDITMOXAQC-PNENFHPVSA-N C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc(cc1)O InChI=1S/C19H20O3/c1-4-5-13-10-16-12(2)18(14-6-8-15(20)9-7-14)22-19(16)17(11-13)21-3/h4-12,18,20H,1-3H3/b5-4+/t12-,18-/m1/s1 4-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol 296.14 101612558 BXGC0031536 n.a C40H30O26 VYMPQKQFDWSZLR-JHPRHBEUSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@H](O2)Oc1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)Oc1cc(O)c(c(c1C(=O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C40H30O26/c41-13-1-9(2-20(26(13)48)63-19-7-18(46)29(51)33(55)24(19)36(56)57)37(58)66-35-34-30(52)21(64-40(35)62-10-3-14(42)25(47)15(43)4-10)8-61-38(59)11-5-16(44)27(49)31(53)22(11)23-12(39(60)65-34)6-17(45)28(50)32(23)54/h1-7,21,30,34-35,40-55H,8 926.1 BXGC0031537 HMS1607E15 C14H12O3 VMWUHWZFDITAOL-NSHDSACASA-N CC(=C)[C@@H]1Cc2c(O1)cc1c(c2)ccc(=O)o1 InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3/t11-/m0/s1 (2S)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one 228.08 759293 BXGC0031538 Taxinine C35H42O9 BAYHEZUZRPMUDM-MUTILUPASA-N CC(=O)O[C@H]1C2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C35H42O9/c1-19-26(39)18-25-31(41-21(3)36)30-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-35(30,8)33(43-23(5)38)32(42-22(4)37)29(19)34(25,6)7/h9-15,25,27,30-33H,2,16-18H2,1,3-8H3/b15-14+/t25-,27-,30?,31+,32+,33-,35+/m0/s1 606.28 11061084 BXGC0031539 ANWUWEIZIC ACID C30H48O3 KGELVXQPIUKGCO-KEBDBYFISA-N CC(C1CCC2(C1(C)CCC1=C2CCC2C1(C)CCC(C2(C)C)O)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+ (E)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid 456.36 5478015 BXGC0031540 3,4-di-O-caffeoylquinic acid C26H26O12 VEBNYMXKXIIGFX-IYVYCCGLSA-N COC(=O)C1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)C([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24?,26?/m1/s1 methyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate 530.14 10075681 BXGC0031541 methyl-5-pentadecylresorcinol C22H38O2 BKJGZUZQKDSBSN-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1cc(O)c(c(c1)O)C InChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h17-18,23-24H,3-16H2,1-2H3 2-methyl-5-pentadecylbenzene-1,3-diol 334.29 177782 CHEMBL470557 BXGC0031542 Ebeiedinone C27H43NO2 MWBJDDYEYGDWCZ-PZCFKJIRSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2C1C)C InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16?,17-,18+,19+,20+,21-,22+,23-,24+,25-,27+/m0/s1 413.33 102062796 BXGC0031543 formic acid CH2O3 CVTVRXGPXQVJAU-UHFFFAOYSA-N OC1OO1 InChI=1S/CH2O3/c2-1-3-4-1/h1-2H dioxiran-3-ol 62 18953726 BXGC0031544 R1-Barrigenol C30H50O6 DZVVEETZRZUXLI-RVWOYFKVSA-N OC[C@@]12[C@@H](O)[C@H](O)C(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2([C@H]([C@H]1O)O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3/t17-,18-,19+,20-,21-,22-,23-,24+,27-,28+,29-,30+/m0/s1 (3R,4R,4aS,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol 506.36 21574243 CHEMBL520888 BXGC0031545 Diiodoacetic acid C2H2I2O2 BQAMFNQVNXPFFH-UHFFFAOYSA-N IC(C(=O)O)I InChI=1S/C2H2I2O2/c3-1(4)2(5)6/h1H,(H,5,6) 2,2-diiodoacetic acid 311.81 14795000 BXGC0031546 Exoticin C23H26O10 XOMNGQLSQXRGSF-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)OC)OC InChI=1S/C23H26O10/c1-25-12-9-11(10-13(26-2)17(12)27-3)16-20(29-5)15(24)14-18(28-4)21(30-6)23(32-8)22(31-7)19(14)33-16/h9-10H,1-8H3 3,5,6,7,8-pentamethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 462.15 389000 BXGC0031547 n.a C21H20O11 OXGUCUVFOIWWQJ-XNVUPXLYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17-,18+,21-/m0/s1 448.1 BXGC0031548 3-Hydroxy-3H-2-Benzofuran-1-One C8H6O3 JKNKNWJNCOJPLI-UHFFFAOYSA-N O=C1OC(c2c1cccc2)O InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H 3-hydroxy-3H-2-benzofuran-1-one 150.03 3804259 CHEMBL234051 BXGC0031549 mallorepine C7H6N2O VVNHMAOQCMDJHT-UHFFFAOYSA-N Cn1cc(C#N)c(=O)cc1 InChI=1S/C7H6N2O/c1-9-3-2-7(10)6(4-8)5-9/h2-3,5H,1H3 1-methyl-4-oxopyridine-3-carbonitrile 134.05 13027 BXGC0031550 6-Dimethylamino-2'-deoxyguanosine C15H20BrClO BWALZYVILRSXNY-MVHNAPEUSA-N CC[C@H]([C@@H]1CC=CC[C@@H]([C@@H](O1)C/C=C/C#C)Cl)Br InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13+,14+,15+/m1/s1 (2S,3S,5Z,8S)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine 330.04 11131368 BXGC0031551 lappaconitine C32H44N2O8 NWBWCXBPKTTZNQ-MUVXNFNYSA-N CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20-,22+,23-,24+,25+,26?,27+,29-,30+,31+, 584.31 5281279 CHEMBL2296176 BXGC0031552 n.a C26H28O14 OVMFOVNOXASTPA-UNAXTQTDSA-O [OH2+]C[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c([C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/p+1/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m1/s1 565.16 BXGC0031553 n.a C48H76O18 CROUPKILZUPLQA-HNHYORPCSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@]2([C@@H]3CC=C3[C@]2(C)CC[C@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-4 940.5 BXGC0031554 (6aS)-1,2,9,10-Tetramethoxy-4,5,6,6aalpha-tetrahydro-7H-dibenzo[de,g]quinoline-6-carboxylic acid methyl ester C22H25NO6 DUJXEXZHKSKPIY-HNNXBMFYSA-N COC(=O)N1CCc2c3[C@@H]1Cc1cc(OC)c(cc1c3c(c(c2)OC)OC)OC InChI=1S/C22H25NO6/c1-25-16-10-13-8-15-19-12(6-7-23(15)22(24)29-5)9-18(27-3)21(28-4)20(19)14(13)11-17(16)26-2/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1 methyl (6aS)-1,2,9,10-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate 399.17 44207164 BXGC0031555 dorsmanin C C30H32O7 HHAZEOQNUWGOLG-RQZCQDPDSA-N C/C(=C\Cc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)/CCC=C(C)C InChI=1S/C30H32O7/c1-16(2)7-6-8-17(3)9-11-19-24(33)23-25(34)26(35)27(18-10-12-21(31)22(32)15-18)36-29(23)20-13-14-30(4,5)37-28(19)20/h7,9-10,12-15,31-33,35H,6,8,11H2,1-5H3/b17-9+ 2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one 504.21 5472481 CHEMBL1994725 BXGC0031556 n.a C27H38O5 STBAMMXQHOOUEO-VIRYAVFASA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C(=O)C=C3[C@]([C@H]1C(=O)C2)(C)CC[C@H](C3)O)C InChI=1S/C27H38O5/c1-14-5-8-27(31-13-14)15(2)23-21(32-27)11-18-22-19(29)10-16-9-17(28)6-7-25(16,3)24(22)20(30)12-26(18,23)4/h10,14-15,17-18,21-24,28H,5-9,11-13H2,1-4H3/t14-,15+,17-,18+,21-,22-,23+,24+,25+,26+,27-/m1/s1 442.27 BXGC0031557 Caragasinin A C29H26O7 XPDHVQUZVFHQNW-DZXSPZCNSA-N CO[C@H]([C@H]1c2cc(O)cc(c2[C@H]([C@@H]1c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O InChI=1S/C29H26O7/c1-36-29(16-4-8-19(31)9-5-16)28-23-13-22(34)14-24(35)27(23)26(17-10-20(32)12-21(33)11-17)25(28)15-2-6-18(30)7-3-15/h2-14,25-26,28-35H,1H3/t25-,26-,28-,29-/m0/s1 (1R,2S,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(R)-(4-hydroxyphenyl)-methoxymethyl]-2,3-dihydro-1H-indene-4,6-diol 486.17 56950653 CHEMBL1939064 BXGC0031558 Baicalin C21H18O11 IKIIZLYTISPENI-ZFORQUDYSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 446.08 64982 0XE 50242173 CHEMBL485818 BXGC0031559 Dammaradienol C30H50O WZAMDSBJONFHAO-WJQSYXMBSA-N CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,22-26,31H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24+,25-,26+,28+,29-,30-/m1/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 13893946 CHEMBL516097 BXGC0031560 (16R)-16,17-Epoxy-9beta-hydroxy-12beta-[(Z)-2-methyl-2-butenoyloxy]kauran-19-oic acid C25H36O6 VSHVDZGVXXVKRY-CIUPQIFXSA-N C/C=C(\C(=O)O[C@@H]1C[C@]2(O)[C@]3(C[C@@H]1[C@]1(OC1)C3)CC[C@H]1[C@@]2(C)CCC[C@]1(C)C(=O)O)/C InChI=1S/C25H36O6/c1-5-15(2)19(26)31-17-12-25(29)22(4)9-6-8-21(3,20(27)28)18(22)7-10-23(25)11-16(17)24(13-23)14-30-24/h5,16-18,29H,6-14H2,1-4H3,(H,27,28)/b15-5-/t16-,17+,18+,21-,22+,23-,24-,25+/m0/s1 432.25 102056177 BXGC0031561 n.a C14H22O IIYKJSHTLBARGR-MGPQQGTHSA-N C=C[C@@H]1C[C@](O)(CC[C@@]1(C)C=C)C(=C)C InChI=1S/C14H22O/c1-6-12-10-14(15,11(3)4)9-8-13(12,5)7-2/h6-7,12,15H,1-3,8-10H2,4-5H3/t12-,13-,14-/m1/s1 206.17 BXGC0031562 NudiflosideB C43H60O22 MTAJKOPZPBBTGY-GKGRVPSRSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H](/C/2=C\C)CC(=O)OC[C@H]2[C@H]([C@H](COC3=O)C)[C@H](C[C@@H]2C)OC(=O)C[C@@H]2C(=CO[C@H](/C/2=C/C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H60O22/c1-6-19-21-9-29(46)57-14-23-17(3)8-26(31(23)18(4)13-58-39(55)25(21)16-60-40(19)64-42-36(52)34(50)32(48)27(11-44)62-42)61-30(47)10-22-20(7-2)41(59-15-24(22)38(54)56-5)65-43-37(53)35(51)33(49)28(12-45)63-43/h6-7,15-18,21-23,26-28,31-37,40 928.36 11803920 BXGC0031563 Hederagenin 28-O-Beta-D-Glucopyranosyl Ester C36H58O9 WJMMBVSOQPALFO-DLQTVUGOSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 634.41 21120798 CHEMBL1910843 BXGC0031564 Chicoric Acid C22H18O12 YDDGKXBLOXEEMN-QFZCZCNSSA-N O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1 (2S,3S)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid 474.08 5470299 50076267 CHEMBL29660 BXGC0031565 Cylindrocyclophane A2 C36H54Cl2O6 LERNCFONJSWYRR-CCNIBDGSSA-N CCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Cl)Cl InChI=1S/C36H54Cl2O6/c1-4-5-13-24-14-8-6-11-22(2)36(44)27-20-30(41)34(31(42)21-27)25(16-10-17-32(37)38)15-9-7-12-23(3)35(43)26-18-28(39)33(24)29(40)19-26/h18-25,32,35-36,39-44H,4-17H2,1-3H3/t22-,23-,24-,25+,35+,36+/m0/s1 652.33 46939339 CHEMBL1224860 BXGC0031566 Quinic Acid C7H12O6 AAWZDTNXLSGCEK-LNVDRNJUSA-N OC1[C@H](O)CC(C[C@H]1O)(O)C(=O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid 192.06 6508 BXGC0031567 Polypodoside A C45H72O17 OFFJUHSISSNBNT-WCFITKPISA-N OC[C@H]1OC(O[C@H]2CC[C@]3(C(C2)C(=O)C=C2C3CC[C@]3(C2CC[C@@H]3[C@@H](C2CC[C@@H]([C@H](O2)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C45H72O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h16,18-22,24-27,29-43,46,48-55H,7- (3S,10R,13R,17R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5S,6R)-5-methyl-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1 884.48 11411926 BXGC0031568 Orthosiphol B C38H44O11 BXKNTIMTKVZYDP-OFUWLHILSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 676.29 15385859 CHEMBL509129 BXGC0031569 3beta-(6-Oxo-beta-D-glucopyranosyloxy)lupa-20(29)-ene-28-oic acid C36H56O9 SQYXYJWZICEBBS-XMCZRVDCSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C InChI=1S/C36H56O9/c1-18(2)19-10-15-36(31(42)43)17-16-34(6)20(24(19)36)8-9-22-33(5)13-12-23(32(3,4)21(33)11-14-35(22,34)7)44-30-27(39)25(37)26(38)28(45-30)29(40)41/h19-28,30,37-39H,1,8-17H2,2-7H3,(H,40,41)(H,42,43)/t19-,20+,21-,22+,23-,24+,25-,26-,27+,28-, (2S,3S,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 632.39 49871419 BXGC0031570 n.a C30H50 HHXYJYBYNZMZKX-BNQXFYECSA-N CC(=C)[C@H]1CC[C@]2([C@@H]1CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22-,23+,24+,25-,27+,28+,29-,30-/m1/s1 410.39 BXGC0031571 Ventiloquinone K C17H18O7 CYVPNPKVZHZTRD-UHFFFAOYSA-N COC1=C(O)c2c(C(=O)C1=O)c(O)c1c(c2OC)CC(OC1C)C InChI=1S/C17H18O7/c1-6-5-8-9(7(2)24-6)12(18)10-11(16(8)22-3)14(20)17(23-4)15(21)13(10)19/h6-7,18,20H,5H2,1-4H3 6,10-dihydroxy-5,7-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione 334.11 44584756 BXGC0031572 n.a C21H18NO4 YMUMDOUMYIGVNQ-UHFFFAOYSA-N COc1c(OC)ccc2=C3[C](N(C=c12)C)c1cc2OCOc2cc1C=C3 InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3 349.13 BXGC0031573 communic acid C20H30O2 YGBZFOQXPOGACY-VWVSFFKRSA-N C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 302.22 637125 CHEMBL498097 BXGC0031574 n.a C20H32O2 SVRJISCYOWOJGJ-UUFNTYCSSA-N C/C/1=C\C=C(/CC[C@]2([C@H](C[C@@H](/C(=C/CC1)/C)O)O2)C)\C(C)C InChI=1S/C20H32O2/c1-14(2)17-10-9-15(3)7-6-8-16(4)18(21)13-19-20(5,22-19)12-11-17/h8-10,14,18-19,21H,6-7,11-13H2,1-5H3/b15-9+,16-8+,17-10+/t18-,19-,20-/m0/s1 304.24 BXGC0031575 Erythro-(7S,8R)-Guaiacylglycerol-B-Coniferyl Aldehyde Ether C20H22O7 LWLOALZBDOVWAE-WGLWSTOQSA-N O=C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/b4-3+/t19-,20+/m1/s1 (E)-3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enal 374.14 73350868 CHEMBL2430312 BXGC0031576 3',4'-Dihydroxy-7-methoxyflavan C16H16O4 RFPAIRSYRWTZLD-HNNXBMFYSA-N COc1ccc2c(c1)O[C@@H](CC2)c1ccc(c(c1)O)O InChI=1S/C16H16O4/c1-19-12-5-2-10-4-7-15(20-16(10)9-12)11-3-6-13(17)14(18)8-11/h2-3,5-6,8-9,15,17-18H,4,7H2,1H3/t15-/m0/s1 4-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2-diol 272.1 14157886 BXGC0031577 beta-Isobiotol C15H24O BNZDSKXXGFTBJE-JIEOLVFBSA-N O[C@@H]1CC2C3([C@@H]1C)CCC(=C)C(C2(C)C)C3 InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h10-13,16H,1,5-8H2,2-4H3/t10-,11?,12-,13?,15?/m1/s1 220.18 5318513 BXGC0031578 Erysothiopine C19H21NO7S FESQVDOEHMLQJE-LIRRHRJNSA-N CO[C@H]1C=CC2=CCN3[C@]2(C1)c1cc(OS(=O)(=O)CC(=O)O)c(cc1CC3)O InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-16(21)17(9-15(12)19(13,20)10-14)27-28(24,25)11-18(22)23/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)/t14-,19-/m0/s1 2-[[(2R,13bS)-11-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxysulfonyl]acetic acid 407.1 5317202 BXGC0031579 n.a C15H18O8 IFMJBDUHDALUJG-XARUKTKKSA-N OC[C@@H]([C@](C(=O)OC)(O)C)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C15H18O8/c1-15(21,14(20)22-2)12(8-16)23-13(19)6-4-9-3-5-10(17)11(18)7-9/h3-7,12,16-18,21H,8H2,1-2H3/b6-4+/t12-,15+/m0/s1 326.1 BXGC0031580 Septemloside II C74H120O38 MOSCYXNIVWAITA-UDMLWZNYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@ InChI=1S/C74H120O38/c1-27-40(80)47(87)53(93)64(102-27)108-56-34(20-75)104-61(54(94)49(56)89)100-24-35-45(85)48(88)59(110-62-51(91)43(83)32(78)22-98-62)67(106-35)112-68(96)74-17-15-69(3,4)19-30(74)29-9-10-38-70(5)13-12-39(71(6,26-76)37(70)11-14-73(38,8)72( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,1 1616.75 102222063 BXGC0031581 Methyl octadeca-8,11-dienoate C19H34O2 IQTMIKSIMGHIIR-MVKOLZDDSA-N CCCCCC/C=C/C/C=C/CCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9,11-12H,3-7,10,13-18H2,1-2H3/b9-8+,12-11+ methyl (8E,11E)-octadeca-8,11-dienoate 294.26 5319737 BXGC0031582 Microtropin E C15H28O9 IEBUCRGBNOQXDE-JPJORWPYSA-N CC[C@@](C(=O)OC[C@H]1O[C@@H](OC(C)C)[C@@H]([C@H]([C@@H]1O)O)O)([C@H](O)C)O InChI=1S/C15H28O9/c1-5-15(21,8(4)16)14(20)22-6-9-10(17)11(18)12(19)13(24-9)23-7(2)3/h7-13,16-19,21H,5-6H2,1-4H3/t8-,9-,10-,11+,12-,13-,15+/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate 352.17 102448008 BXGC0031583 Taccalonolide B C34H44O13 FFQOXBQSZPYHSA-UHFFFAOYSA-N CC(=O)OC1C(OC(=O)C)C2C(C3C1(C)C1C(C)C=C4C(C1C3O)(C)C(C)(O)C(=O)O4)C(O)C(=O)C1C2(C)C(OC(=O)C)C2OC2C1 InChI=1S/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)20(25(22)40)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(38)24(18)39)10-16-26(46-16)28(31)44-13(3)36/h9,11,15-16,18-22,24-29,39-40,42H,10H2,1-8H3 660.28 494569 BXGC0031584 Warangalone C25H24O5 HGHOPAZIUPORIN-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)C InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 404.16 5379679 CHEMBL458134 BXGC0031585 n.a C15H24O3 WLHCFOUGUVMPPJ-ZFNYCVFOSA-N C/C/1=C\[C@@H](O)C[C@H](C)C(=O)C[C@H](C(=O)C1)C(C)C InChI=1S/C15H24O3/c1-9(2)13-8-14(17)11(4)7-12(16)5-10(3)6-15(13)18/h5,9,11-13,16H,6-8H2,1-4H3/b10-5+/t11-,12+,13-/m0/s1 252.17 BXGC0031586 n.a C34H24O23 DOSGOFPXAZRTGO-XCBQHMCESA-N O[C@H]1[C@@H]2OC(=O)C3=CC(=O)[C@]4(C([C@@H]3c3c(C(=O)O[C@H]1[C@H]1O[C@@H]2COC(=O)c2cc(O)c(c(c2c2c(C(=O)O1)cc(O)c(c2O)O)O)O)cc(O)c(c3O4)O)(O)O)O InChI=1S/C34H24O23/c35-10-1-6-15(22(42)19(10)39)16-7(2-11(36)20(40)23(16)43)30(47)56-32-27-24(44)25(13(53-32)5-52-28(6)45)54-31(48)9-4-14(38)34(51)33(49,50)18(9)17-8(29(46)55-27)3-12(37)21(41)26(17)57-34/h1-4,13,18,24-25,27,32,35-37,39-44,49-51H,5H2/t13-, 800.07 BXGC0031587 n.a C16H10N2O2 CRDNMYFJWFXOCH-UHFFFAOYSA-N O=C1C(=C2C(=Nc3c2cccc3)O)Nc2c1cccc2 InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20) 262.07 CHEMBL3185783 BXGC0031588 n.a C19H30O3 DAQGWKMOJQCPRA-YRXSUQAFSA-N O[C@H]1CC[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1[C@@H](C2)O)CC(=O)C3)C InChI=1S/C19H30O3/c1-18-6-5-14-17(15(18)8-13(21)9-18)16(22)7-11-3-4-12(20)10-19(11,14)2/h11-12,14-17,20,22H,3-10H2,1-2H3/t11-,12+,14+,15+,16-,17-,18-,19+/m1/s1 306.22 BXGC0031589 Kazinol F C25H32O4 PNQQDEFGJPUAGZ-UHFFFAOYSA-N CC(=CCc1c(CCCc2ccc(cc2O)O)cc(c(c1CC=C(C)C)O)O)C InChI=1S/C25H32O4/c1-16(2)8-12-21-19(7-5-6-18-10-11-20(26)15-23(18)27)14-24(28)25(29)22(21)13-9-17(3)4/h8-11,14-15,26-29H,5-7,12-13H2,1-4H3 5-[3-(2,4-dihydroxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol 396.23 184311 50251001 CHEMBL457677 BXGC0031590 n.a C40H60O13 MUUBBCBSCRKBGH-JDNUBVPQSA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@@H](C3=O)c1ccoc1C InChI=1S/C40H60O13/c1-19-24(12-13-47-19)25-10-11-27-26(37(25)44)9-8-23-14-30(29(42)18-40(23,27)5)51-34-17-32(46-7)39(22(4)50-34)53-33-15-28(41)38(21(3)49-33)52-35-16-31(45-6)36(43)20(2)48-35/h8,12-13,20-22,25-36,38-39,41-43H,9-11,14-18H2,1-7H3/t20-,21+,22 748.4 BXGC0031591 n.a C14H16N2O7S KSTHTLRRLTVOQR-BXKDBHETSA-N OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCCC(=O)C(=O)O InChI=1S/C14H16N2O7S/c1-6-5-24-12-9(11(19)16(12)10(6)14(22)23)15-8(18)4-2-3-7(17)13(20)21/h9,12H,2-5H2,1H3,(H,15,18)(H,20,21)(H,22,23)/t9-,12-/m1/s1 356.07 BXGC0031592 WILFORNINE B C43H49NO19 VMWSZLNWXFHOTG-UDTLMCMUSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4O)(C)COC(=O)c1cccnc1CC[C@@](C(=O)O3)(C)OC(=O)c1ccccc1)(C)O InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(50)43(42)41(8,54)33(31(58-23(3)47)35(42)60-25(5)49)61-38(53)39(6,62-36(51)26-13-10-9-11-14-26)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29-35,50,54H,16-17,19-20H2, 883.29 44584748 CHEMBL525210 BXGC0031593 SANTALOL 2C15H24O MDCTURIGCBTRQI-OZWIVDMCSA-N OCC(=CCC[C@]1(C)C2C[C@H]3C1(C)C3C2)C.OCC(=CCC[C@@]1(C)[C@@H]2CC[C@H](C1=C)C2)C InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/t11?,12-,13?,14-,15?;13-,14+,15+/m10/s1 5-[(3R,6R)-2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl]-2-methylpent-2-en-1-ol;2-methyl-5-[(1S,3S,4R)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol 220.18 53488169 BXGC0031594 n.a C48H93NO10 HUHVDCYMYIXOIN-VOTJRPDESA-N CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@@H](CCCCC/C=C\CCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h16,25,39-46,48,50-56H,3-15,17-24,26-38H2,1-2H3,(H,49,57)/b25-1 843.68 BXGC0031595 n.a C39H50O25 GTUPIAZMULBSIN-IPCMTAOJSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H50O25/c1-11-21(44)26(49)30(53)36(57-11)56-10-19-24(47)28(51)32(55)38(62-19)63-34-25(48)20-15(43)6-14(7-16(20)59-33(34)12-2-4-13(42)5-3-12)58-39-35(29(52)23(46)18(9-41)61-39)64-37-31(54)27(50)22(45)17(8-40)60-37/h2-7,11,17-19,21-24,26-32,35-47 918.26 BXGC0031596 n.a C45H87O13P FQZQXPXKJFOAGE-KQKURGKFSA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C45H87O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t37-,40-,41-,42+,43-,44 866.59 BXGC0031597 digitolutein C16H12O4 WCRMDMYSQWZTSF-UHFFFAOYSA-N COc1c2C(=O)c3ccccc3C(=O)c2cc(c1O)C InChI=1S/C16H12O4/c1-8-7-11-12(16(20-2)13(8)17)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3 2-hydroxy-1-methoxy-3-methylanthracene-9,10-dione 268.07 160475 BXGC0031598 leucophleol C20H34O3 QMPZNDBIBKPBLS-QTGPRJIVSA-N OC[C@@H]([C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)[C@H](O)CCC1(C)C)O InChI=1S/C20H34O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16+,17-,19+,20+/m0/s1 (1R)-1-[(2R,4aS,4bS,5R,8aS)-5-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol 322.25 15488960 BXGC0031599 n.a C20H24O6 OBHRYPZHQYYDFI-HXUWFJFHSA-N COc1ccc2c(c1[C@H](C(=O)C(C)C)OC(=O)CC(C)C)oc(=O)cc2 InChI=1S/C20H24O6/c1-11(2)10-16(22)26-20(18(23)12(3)4)17-14(24-5)8-6-13-7-9-15(21)25-19(13)17/h6-9,11-12,20H,10H2,1-5H3/t20-/m1/s1 360.16 BXGC0031600 n.a C21H36O8 HUQZKJPWNKJYME-LZBMYFDBSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](C[C@H]([C@@]3([C@@H]2C(=CC[C@H]3O)C)C)O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-9(2)11-7-14(24)21(4)13(23)6-5-10(3)15(21)19(11)29-20-18(27)17(26)16(25)12(8-22)28-20/h5,9,11-20,22-27H,6-8H2,1-4H3/t11-,12-,13-,14-,15-,16-,17+,18-,19-,20+,21-/m1/s1 416.24 BXGC0031601 taiwaniaquinone G C20H28O3 AVTKDJHUFWOONG-RBZFPXEDSA-N COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC([C@@H]1C2)(C)C InChI=1S/C20H28O3/c1-11(2)14-16(21)12-10-13-19(3,4)8-7-9-20(13,5)15(12)17(22)18(14)23-6/h11,13H,7-10H2,1-6H3/t13-,20-/m0/s1 (4bS,8aS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-1,4-dione 316.2 25199270 CHEMBL1088628 BXGC0031602 n.a C30H52O3 PVLHOJXLNBFHDX-IIQGVEQKSA-N O[C@@H]1C[C@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@@]1(C)CCCC(O1)(C)C)C)C)(C)C)O InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22-,23-,24-,27-,28+,29+,30+/m0/s1 460.39 BXGC0031603 n.a C29H48O JWANJDUXWSJWER-MNUVZDMBSA-N CC[C@H](C(C)C)CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3/t20-,21-,22-,25+,26-,27-,28-,29+/m0/s1 412.37 BXGC0031604 n.a C48H78O19 QOSXVWDNTXBQDI-RGWFWEJKSA-N OC[C@H]1[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@]([C@H]([C@H]1O)C)(C)CO)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C48H78O19/c1-20-39(59)46(5)14-15-47(6)24(25(46)16-44(20,3)19-51)8-9-28-45(4)12-11-26(22(17-49)23(45)10-13-48(28,47)7)63-42-38(34(57)33(56)36(65-42)40(60)61)67-43-37(32(55)30(53)27(18-50)64-43)66-41-35(58)31(54)29(52)21(2)62-41/h8,20-23,25-39,41-4 958.51 BXGC0031605 saikogenin A C30H48O4 QGNVMEXLLPGQEV-IULQVHCXSA-N OC[C@@]12CCC(CC2=C2[C@](C[C@H]1O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H]([C@@]3(C)CO)O)(C)C InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24-,26+,27+,28-,29-,30-/m1/s1 (3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol 472.36 9890994 CHEMBL3792565 BXGC0031606 n.a C21H32O9 JSOWYWSOJSNXRV-UCJPNEHZSA-N OC[C@H]1O[C@H](O[C@@H]2C/C=C(\C)/C[C@@H]([C@@H]3[C@@H](/C=C/2\C)OC(=O)[C@H]3C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+/t11-,12-,13+,14+,15+,16+,17+,18-,19+,21-/m0/s1 428.2 BXGC0031607 n.a C27H42O3 DWCSNWXARWMZTG-ZXZJUUDWSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@H]1CCC3=C[C@H](CC[C@@]3([C@H]1CC2)C)O)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,19-24,28H,5-12,14-15H2,1-4H3/t16-,17+,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 414.31 BXGC0031608 Histidine C6H9N3O2 HNDVDQJCIGZPNO-YFKPBYRVSA-N N[C@H](C(=O)O)Cc1cnc[nH]1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid 155.07 6274 DB00117 7953 CHEMBL17962 BXGC0031609 Oleic Acid C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20) octadec-9-enoic acid 282.26 965 BXGC0031610 n.a C15H30O2 VBYQXYSSKALZIL-QEJZJMRPSA-N CC[C@@H](CCCC(=C)C[C@@H](C[C@@H](CO)C)O)C InChI=1S/C15H30O2/c1-5-12(2)7-6-8-13(3)9-15(17)10-14(4)11-16/h12,14-17H,3,5-11H2,1-2,4H3/t12-,14-,15-/m0/s1 242.22 BXGC0031611 2-Ethylacrylonitrile C5H7N TVONJMOVBKMLOM-UHFFFAOYSA-N CCC(=C)C#N InChI=1S/C5H7N/c1-3-5(2)4-6/h2-3H2,1H3 2-methylidenebutanenitrile 81.06 519271 BXGC0031612 Artocommunol CC C30H32O7 DNQGMSASTSNOOR-YJJLJQPASA-N CC(=CCCC1(C)C=Cc2c(O1)cc(c1c2oc2c3ccc(cc3O[C@@H](Cc2c1=O)C(O)(C)C)O)O)C InChI=1S/C30H32O7/c1-16(2)7-6-11-30(5)12-10-19-23(37-30)15-21(32)25-26(33)20-14-24(29(3,4)34)35-22-13-17(31)8-9-18(22)27(20)36-28(19)25/h7-10,12-13,15,24,31-32,34H,6,11,14H2,1-5H3/t24-,30?/m0/s1 504.21 44258668 BXGC0031613 6-acetyl-2,2-dimethylchroman-4-one C13H14O3 CKWLEUNYCBGFGC-UHFFFAOYSA-N O=C1CC(C)(C)Oc2c1cc(cc2)C(=O)C InChI=1S/C13H14O3/c1-8(14)9-4-5-12-10(6-9)11(15)7-13(2,3)16-12/h4-6H,7H2,1-3H3 6-acetyl-2,2-dimethyl-3H-chromen-4-one 218.09 10398468 CHEMBL465000 BXGC0031614 abscisic acid-beta-D-glucopyranosyl ester C21H30O9 HLVPIMVSSMJFPS-VTEUUMMASA-N OC[C@H]1O[C@@H](OC(=O)/C=C(\C=C\[C@@]2(O)C(=CC(=O)CC2(C)C)C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate 426.19 46173811 BXGC0031615 Aceroside III C30H40O12 DEIACGRTXLHUPJ-YFTUDJCUSA-N OCC1(O)COC(C1O)OCC1OC(O[C@@H]2CCCCc3ccc(c(c3)Oc3ccc(CC2)cc3)O)C(C(C1O)O)O InChI=1S/C30H40O12/c31-15-30(37)16-39-29(27(30)36)38-14-23-24(33)25(34)26(35)28(42-23)41-19-4-2-1-3-18-8-12-21(32)22(13-18)40-20-10-6-17(5-9-19)7-11-20/h6-8,10-13,19,23-29,31-37H,1-5,9,14-16H2/t19-,23?,24?,25?,26?,27?,28?,29?,30?/m1/s1 592.25 24204205 BXGC0031616 2-Hydroxy-3-methoxy-7,8-methylenedioxy-4,9-dioxapyrene-5,10-dione C16H8O8 MKSFEZKHACTMCV-UHFFFAOYSA-N COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c2c(c1)OCO2 InChI=1S/C16H8O8/c1-20-11-7(17)2-5-9-10-6(16(19)23-13(9)11)3-8-12(22-4-21-8)14(10)24-15(5)18/h2-3,17H,4H2,1H3 328.02 10336592 CHEMBL4247374 BXGC0031617 songorine C22H31NO3 CBOSLVQFGANWTL-SQQOAYDSSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@@H](C1)C(=C)[C@H]2O)O InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1 357.23 6915738 BXGC0031618 Vinblastine C46H58N4O9 JXLYSJRDGCGARV-XQKSVPLYSA-N COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9, 810.42 241903 227643 CHEMBL22969 BXGC0031619 Borapetol B C21H26O7 WMFCEJSQHFTWJN-WLLNXKAUSA-N COC(=O)C1=C[C@H](O)C[C@@H]2[C@@]1(C)[C@@H](O)C[C@H]1[C@@]2(C)C[C@H](OC1=O)c1ccoc1 InChI=1S/C21H26O7/c1-20-9-15(11-4-5-27-10-11)28-19(25)13(20)8-17(23)21(2)14(18(24)26-3)6-12(22)7-16(20)21/h4-6,10,12-13,15-17,22-23H,7-9H2,1-3H3/t12-,13+,15-,16-,17-,20+,21-/m0/s1 methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-6,9-dihydroxy-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate 390.17 21636044 BXGC0031620 caseamembrol A C29H42O8 FGGPIWICAGRSLN-WZBIUJGPSA-N C=C/C(=C/C[C@@]1(C)[C@@H](C)C[C@H]([C@]23[C@@H]1C[C@@H](OC(=O)C(CC)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O)/C InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1 [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate 518.29 70680266 BXGC0031621 (4aalpha,6aalpha,10balpha)-2alpha-Acetyl-7beta-ethyl-4bbeta,7,10abeta,12abeta-tetramethyloctadecahydrochrysene-3beta,12alpha-diol 12-acetate C28H46O4 QYCIWRABWJCETB-NTWAHVCQSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1C[C@H](O)[C@H](C2)C(=O)C)C)OC(=O)C)C)C InChI=1S/C28H46O4/c1-8-25(4)11-9-12-26(5)21(25)10-13-27(6)22-14-20(31)19(17(2)29)16-28(22,7)24(15-23(26)27)32-18(3)30/h19-24,31H,8-16H2,1-7H3/t19-,20+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1 [(1S,4aS,4bR,6S,6aR,8S,9S,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate 446.34 21574600 CHEMBL465072 BXGC0031622 Podofilox C22H22O8 YJGVMLPVUAXIQN-XVVDYKMHSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 414.13 10607 DB01179 POD 50035218 CHEMBL61 BXGC0031623 4,25-dehydrominiolutelide B C26H30O10 DNXKJVUHCLCPTL-DFOHKYHISA-N COC(=O)[C@@]12[C@@]3(C)[C@@H]4O[C@]1(O)[C@H](C)O[C@H]1[C@]2(O)[C@](C[C@H]3C(=C)C2=CC(=O)OC(C2=C4)(C)C)(C)C(=O)O1 InChI=1S/C26H30O10/c1-11-13-8-17(27)36-21(3,4)14(13)9-16-23(6)15(11)10-22(5)18(28)34-20-25(22,30)24(23,19(29)32-7)26(31,35-16)12(2)33-20/h8-9,12,15-16,20,30-31H,1,10H2,2-7H3/t12-,15-,16+,20+,22-,23+,24-,25-,26+/m0/s1 502.18 71608260 BXGC0031624 1,6-Octadien-3-ol C8H14O OSLCPZYIPCXBMS-UHFFFAOYSA-N CC=CCCC(C=C)O InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h3-5,8-9H,2,6-7H2,1H3 octa-1,6-dien-3-ol 126.1 54167134 BXGC0031625 (E)-3-Octadecene C18H36 OCKCCFAPMYQFLZ-FNORWQNLSA-N CCCCCCCCCCCCCC/C=C/CC InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-18H2,1-2H3/b7-5+ (E)-octadec-3-ene 252.28 5365984 BXGC0031626 carbitol C6H14O3 XXJWXESWEXIICW-UHFFFAOYSA-N OCCOCCOCC InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3 2-(2-ethoxyethoxy)ethanol 134.09 8146 AE3 CHEMBL1230841 BXGC0031627 n.a C15H11O7 NVUXMRHWDAVQKI-UHFFFAOYSA-N OC1=CC(=C2[C](C1)OC(=C(C2=O)O)c1ccc(c(c1)O)O)O InChI=1S/C15H11O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-4,16-19,21H,5H2 304.06 BXGC0031628 (E)-1-[2,4-Dihydroxy-3-(3-Methylbut-2-Enyl)Phenyl]-3-(8-Hydroxy-2,2-Dimethylchromen-6-Yl)Prop-2-En-1-One C25H26O5 DYPJOHFWCNIBKZ-RMKNXTFCSA-N CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1cc(O)c2c(c1)C=CC(O2)(C)C)C InChI=1S/C25H26O5/c1-15(2)5-7-18-21(27)10-8-19(23(18)29)20(26)9-6-16-13-17-11-12-25(3,4)30-24(17)22(28)14-16/h5-6,8-14,27-29H,7H2,1-4H3/b9-6+ (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(8-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one 406.18 5316801 CHEMBL2204386 BXGC0031629 n.a C24H36O8 XEMHTBDOSSDMLI-JJLGVLHRSA-N CC(=O)O[C@@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O2)([C@H](C[C@H]2CC[C@@]1(C)OC(=O)C2=C)OC(=O)C)C InChI=1S/C24H36O8/c1-14-17-7-11-23(5,32-21(14)27)19(29-15(2)25)8-10-22(4,28)18-9-12-24(6,31-18)20(13-17)30-16(3)26/h17-20,28H,1,7-13H2,2-6H3/t17-,18-,19-,20+,22-,23-,24-/m1/s1 452.24 BXGC0031630 2,4-DIMETHYLPENTANAL C7H14O GPTMCJMLSOIYGU-UHFFFAOYSA-N O=CC(CC(C)C)C InChI=1S/C7H14O/c1-6(2)4-7(3)5-8/h5-7H,4H2,1-3H3 2,4-dimethylpentanal 114.1 34072 BXGC0031631 1-hydroxy-9-methoxycanthin-6-one C15H10N2O3 KFHGYFDVGYKREV-UHFFFAOYSA-N COc1ccc2c(c1)n1c(=O)ccc3c1c2c(O)cn3 InChI=1S/C15H10N2O3/c1-20-8-2-3-9-11(6-8)17-13(19)5-4-10-15(17)14(9)12(18)7-16-10/h2-7,18H,1H3 266.07 11448499 BXGC0031632 zanthocadinanine A C37H45NO5 RDACIPRKFVDYFL-XXZQSUMOSA-N CO[C@@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C[C@@H]1c2c(OC)c(OC)ccc2c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30+,37-/m0/s1 (13R)-13-[[(4aR,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 583.33 44567550 CHEMBL507355 BXGC0031633 18alpha-glycyrrhetinic acid C30H46O4 MPDGHEJMBKOTSU-WWCMNKNLSA-N O=C1C=C2[C@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2(C1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23?,26-,27+,28+,29-,30-/m1/s1 (2S,4aS,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 470.34 16219451 BXGC0031634 pinocamphone C10H16O MQPHVIPKLRXGDJ-UHFFFAOYSA-N O=C1CC2CC(C1C)C2(C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3 4,6,6-trimethylbicyclo[3.1.1]heptan-3-one 152.12 11038 BXGC0031635 (1S,2E,4S,8R)-1-methyl-7-methylidene-4-propan-2-yl-cyclodec-2-ene-1,8-diol C15H26O2 NSIOXFVMCTYIOU-DKZXYHOFSA-N CC([C@@H]1CCC(=C)[C@H](O)CC[C@](/C=C/1)(C)O)C InChI=1S/C15H26O2/c1-11(2)13-6-5-12(3)14(16)8-10-15(4,17)9-7-13/h7,9,11,13-14,16-17H,3,5-6,8,10H2,1-2,4H3/b9-7+/t13-,14-,15-/m1/s1 (1R,4S,5E,7S)-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-ene-1,4-diol 238.19 9991811 BXGC0031636 Plathymenin C15H12O6 ZIKILYZOICUSQT-UHFFFAOYSA-N O=C1CC(Oc2c1cc(O)c(c2)O)c1ccc(c(c1)O)O InChI=1S/C15H12O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-4,6,14,16,18-20H,5H2 2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 12314367 BXGC0031637 cylindrocyclophane F C36H56O4 AAGAYZNADYXWIQ-ATACATFBSA-N CCCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(c2)O)[C@H](CCCC[C@@H](Cc2cc(c1c(O)c2)O)C)CCCC InChI=1S/C36H56O4/c1-5-7-15-29-17-11-9-13-25(3)20-28-23-33(39)36(34(40)24-28)30(16-8-6-2)18-12-10-14-26(4)19-27-21-31(37)35(29)32(38)22-27/h21-26,29-30,37-40H,5-20H2,1-4H3/t25-,26-,29-,30-/m0/s1 552.42 11757351 CHEMBL1224868 BXGC0031638 6-Hydroxy-junipeionoloside C19H30O9 UUUMPMJOJKTIFJ-JXPYDTCBSA-N OC[C@H]1O[C@@H](OCC2(C)CC(=O)C=C(C2(O)/C=C/C(O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O9/c1-10-6-12(22)7-18(3,19(10,26)5-4-11(2)21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,11,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t11?,13-,14-,15+,16-,17-,18?,19?/m1/s1 4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 402.19 11968600 BXGC0031639 n.a C15H22O9 GSXXDXIJOSPEQP-OFUODPKLSA-N OCC1=CO[C@H]([C@H]2[C@@H]1[C@H](O)C=C2)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c16-3-6-4-22-15(7-1-2-8(17)10(6)7)23-5-9-11(18)12(19)13(20)14(21)24-9/h1-2,4,7-21H,3,5H2/t7-,8-,9-,10-,11-,12+,13-,14-,15+/m1/s1 346.13 BXGC0031640 blandachromene II C18H22O3 HTJFTUURCKWZOG-SFHVURJKSA-N O=Cc1c(C)cc2c(c1O)C=C[C@](O2)(C)CCC=C(C)C InChI=1S/C18H22O3/c1-12(2)6-5-8-18(4)9-7-14-16(21-18)10-13(3)15(11-19)17(14)20/h6-7,9-11,20H,5,8H2,1-4H3/t18-/m0/s1 (2S)-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde 286.16 101396972 BXGC0031641 Angustone B C25H24O6 QQUXNFZAFOMGTQ-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1O)C=CC(O2)(C)C)C InChI=1S/C25H24O6/c1-13(2)5-6-15-18(26)11-20-21(23(15)28)24(29)17(12-30-20)14-7-8-19-16(22(14)27)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one 420.16 5481235 CHEMBL4064421 BXGC0031642 alpha-Tocopherol C31H52O3 ZAKOWWREFLAJOT-CEFNRUSXSA-N C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCC[C@@H](CCCC(C)C)C InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1 [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate 472.39 86472 DB14002 CHEMBL1047 BXGC0031643 7,9,10-Trideacetyl-abeo-baccatin VI C31H40O11 AZZJYXIFCQZQFW-WZSFEZERSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1(C([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1O)OC(=O)C)C)O)C(O)(C)C InChI=1S/C31H40O11/c1-15-19(40-16(2)32)13-30(28(4,5)38)22(15)23(35)25(36)29(6)20(34)12-21-31(14-39-21,42-17(3)33)24(29)26(30)41-27(37)18-10-8-7-9-11-18/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25-,26-,29+,30-,31-/m0/s1 588.26 5322025 BXGC0031644 Dichotomin C57H94O26 YHKROSUJLZTZDS-BZISHKIGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H InChI=1S/C57H94O26/c1-21(20-73-50-42(67)40(65)37(62)32(18-58)78-50)10-15-57(72)22(2)34-31(83-57)17-30-28-9-8-26-16-27(11-13-55(26,6)29(28)12-14-56(30,34)7)77-54-49(82-52-44(69)39(64)36(61)24(4)75-52)46(71)48(33(19-59)79-54)81-53-45(70)41(66)47(25(5)76-53) 1194.6 56924627 CHEMBL2071190 BXGC0031645 Tataroside C21H32O10 JDSFNHPEWCEHFB-GLEOMNHJSA-N OC[C@H]1O[C@@H](O[C@H]2C/C=C(/CO)\CC[C@@H]3[C@@H](/C=C/2\C)OC(=O)[C@]3(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O10/c1-10-7-14-12(21(2,28)20(27)31-14)5-3-11(8-22)4-6-13(10)29-19-18(26)17(25)16(24)15(9-23)30-19/h4,7,12-19,22-26,28H,3,5-6,8-9H2,1-2H3/b10-7+,11-4+/t12-,13+,14-,15-,16-,17+,18-,19-,21-/m1/s1 (3R,3aR,6E,9S,10E,11aR)-3-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 444.2 102317241 BXGC0031646 n.a C20H26O4 OYQREFBZDOJEAT-WKSFTGSUSA-N C=C[C@@]1(C)C(=O)C=C2[C@]3([C@@H]1O3)CC[C@H]1[C@@]2(C)CC(=O)[C@H](C1(C)C)O InChI=1S/C20H26O4/c1-6-18(4)14(22)9-13-19(5)10-11(21)15(23)17(2,3)12(19)7-8-20(13)16(18)24-20/h6,9,12,15-16,23H,1,7-8,10H2,2-5H3/t12-,15-,16-,18+,19-,20+/m1/s1 330.18 BXGC0031647 n.a C59H94O28S ZRFVWCPIPKBIHS-ZCLAEKJVSA-M OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@]34[C@@]2(C)CC[C@@H]4[C@](OC3=O)(C)CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@ InChI=1S/C59H94O28S/c1-25(2)11-10-17-58(8)34-15-19-57(7)28-12-13-33-55(4,5)35(16-18-56(33,6)27(28)14-20-59(34,57)54(71)86-58)81-52-47(39(66)32(24-77-52)87-88(72,73)74)85-53-48(84-49-40(67)36(63)29(62)23-76-49)41(68)44(26(3)78-53)82-51-43(70)46(38(65)31(22 1281.56 BXGC0031648 n.a C27H28O9 OGIHSYGRYIKGNT-DCMIEBIUSA-N COc1cc2C[C@@H]3Cc4c([C@H](c2cc1OC(=O)C)[C@H]3COC(=O)C)cc(c(c4)OC(=O)C)OC(=O)C InChI=1S/C27H28O9/c1-13(28)33-12-22-17-6-18-8-23(32-5)25(35-15(3)30)10-20(18)27(22)21-11-26(36-16(4)31)24(34-14(2)29)9-19(21)7-17/h8-11,17,22,27H,6-7,12H2,1-5H3/t17-,22+,27+/m1/s1 496.17 BXGC0031649 entadamide B C7H15NO2S2 YACJUWJRBSAQIG-UHFFFAOYSA-N OCCN=C(CC(SC)SC)O InChI=1S/C7H15NO2S2/c1-11-7(12-2)5-6(10)8-3-4-9/h7,9H,3-5H2,1-2H3,(H,8,10) N-(2-hydroxyethyl)-3,3-bis(methylsulfanyl)propanamide 209.05 3035981 BXGC0031650 Anisotine C20H19N3O3 FZKRWTVMKFSFSG-UHFFFAOYSA-N COC(=O)c1cc(ccc1NC)C1CCn2c1nc1ccccc1c2=O InChI=1S/C20H19N3O3/c1-21-16-8-7-12(11-15(16)20(25)26-2)13-9-10-23-18(13)22-17-6-4-3-5-14(17)19(23)24/h3-8,11,13,21H,9-10H2,1-2H3 methyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)benzoate 349.14 442884 BXGC0031651 n.a C21H30O8 VUKOJLFEXSZBDR-XHAOHDDOSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2CO)C(=O)[C@H]([C@@H]3C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O8/c1-9-6-13-10(2)11(3)17(24)16(13)14(7-22)12(9)4-5-28-21-20(27)19(26)18(25)15(8-23)29-21/h6,10-11,15,18-23,25-27H,4-5,7-8H2,1-3H3/t10-,11-,15+,18+,19-,20+,21+/m0/s1 410.19 BXGC0031652 butyl carbitol C8H18O3 OAYXUHPQHDHDDZ-UHFFFAOYSA-N CCCCOCCOCCO InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3 2-(2-butoxyethoxy)ethanol 162.13 8177 CHEMBL1904721 BXGC0031653 n.a C26H30O5 RRFGKCDCTGILDM-HXUWFJFHSA-N CC(=CCc1c(O)ccc(c1C)[C@H]1COc2c(C1=O)c(O)c(c(c2)O)CC=C(C)C)C InChI=1S/C26H30O5/c1-14(2)6-8-18-16(5)17(10-11-21(18)27)20-13-31-23-12-22(28)19(9-7-15(3)4)25(29)24(23)26(20)30/h6-7,10-12,20,27-29H,8-9,13H2,1-5H3/t20-/m1/s1 422.21 BXGC0031654 trifolirhizin C22H22O10 VGSYCWGXBYZLLE-QEEQPWONSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1 446.12 442827 CHEMBL454878 BXGC0031655 (s)-2,3-dimethyl-pentane C7H16 WGECXQBGLLYSFP-ZETCQYMHSA-N CC[C@@H](C(C)C)C InChI=1S/C7H16/c1-5-7(4)6(2)3/h6-7H,5H2,1-4H3/t7-/m0/s1 (3S)-2,3-dimethylpentane 100.13 22810194 BXGC0031656 beta-Rotunol C15H22O2 WDFLKCAWQQMJCA-SNPRPXQTSA-N O=C1C=C(C)[C@@]2([C@@](C1)(C)CC[C@H](C2)C(=C)C)O InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3/t12-,14+,15+/m1/s1 (4aR,6R,8aS)-4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one 234.16 5321005 BXGC0031657 Caragasinin B C29H26O7 XPDHVQUZVFHQNW-ZSLRCHCDSA-N CO[C@@H]([C@H]1c2cc(O)cc(c2[C@H]([C@@H]1c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O InChI=1S/C29H26O7/c1-36-29(16-4-8-19(31)9-5-16)28-23-13-22(34)14-24(35)27(23)26(17-10-20(32)12-21(33)11-17)25(28)15-2-6-18(30)7-3-15/h2-14,25-26,28-35H,1H3/t25-,26-,28-,29+/m0/s1 (1R,2S,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-2,3-dihydro-1H-indene-4,6-diol 486.17 56950654 CHEMBL1939067 BXGC0031658 n.a C26H30O9 HNRQFWQDRYQVNP-BAOGALEJSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2CC=C(C)C)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O9/c1-14(2)3-9-18-20(34-26-25(33)24(32)23(31)21(13-27)35-26)12-10-17(22(18)30)19(29)11-6-15-4-7-16(28)8-5-15/h3-8,10-12,21,23-28,30-33H,9,13H2,1-2H3/b11-6+/t21-,23-,24+,25-,26-/m1/s1 (E)-1-[2-hydroxy-3-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 486.19 10096911 CHEMBL453027 BXGC0031659 delta-Tocopherol C27H46O2 GZIFEOYASATJEH-BERHBOFZSA-N C[C@H](CCC[C@@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@H](CCCC(C)C)C InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m0/s1 (2S)-2,8-dimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol 402.35 12444418 CHEMBL1734310 BXGC0031660 5,6-dihydroxy-3,8,4'-trimethoxyflavone C18H16O7 KWMZJLJVRODPGP-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(cc2OC)O)c1ccc(cc1)OC InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-14(20)11(19)8-12(23-2)17(13)25-16/h4-8,19-20H,1-3H3 344.09 129834752 BXGC0031661 n.a C27H30O15 FIAAVMJLAGNUKW-IGIFRGNCSA-O OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@H]2O[C@H](C[OH2+])[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/p+1/t12-,13-,17-,18-,21+,22+,23-,24-,26-,27-/m1/s1 595.17 BXGC0031662 n.a C27H30O15 FIAAVMJLAGNUKW-IGIFRGNCSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26-,27-/m1/s1 594.16 BXGC0031663 n.a C19H26O6 IUCVWQKXCCLBGN-HWPRLVPFSA-N CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC(=O)C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2 InChI=1S/C19H26O6/c1-10-7-6-8-14-9-19(24-13(4)21)15(11(2)17(22)25-19)16(18(10,14)5)23-12(3)20/h10,14,16H,6-9H2,1-5H3/t10-,14+,16+,18+,19+/m0/s1 350.17 BXGC0031664 4-hydroxy-3-(3-methyl-2-butenyl)phenyl beta-D-glucopyranoside C17H24O7 CAHCESMRCVPALB-NQNKBUKLSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)CC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O7/c1-9(2)3-4-10-7-11(5-6-12(10)19)23-17-16(22)15(21)14(20)13(8-18)24-17/h3,5-7,13-22H,4,8H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol 340.15 57391548 CHEMBL1933862 BXGC0031665 n.a C13H10O5 MMMHCJBWWHOBSS-UHFFFAOYSA-N CC1=Cc2c(CO1)c(=O)c1c(o2)cc(c(c1)O)O InChI=1S/C13H10O5/c1-6-2-11-8(5-17-6)13(16)7-3-9(14)10(15)4-12(7)18-11/h2-4,14-15H,5H2,1H3 246.05 BXGC0031666 Glepidotin D C24H30O3 PXJDPPLCQZVKRC-UHFFFAOYSA-N CC(=CCOc1cc(CCc2cccc(c2)O)cc(c1CC=C(C)C)O)C InChI=1S/C24H30O3/c1-17(2)8-11-22-23(26)15-20(16-24(22)27-13-12-18(3)4)10-9-19-6-5-7-21(25)14-19/h5-8,12,14-16,25-26H,9-11,13H2,1-4H3 5-[2-(3-hydroxyphenyl)ethyl]-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenol 366.22 486505 BXGC0031667 Z-Leu-OH C14H19NO4 USPFMEKVPDBMCG-LBPRGKRZSA-N CC(C[C@@H](C(=O)O)N=C(OCc1ccccc1)O)C InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1 (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid 265.13 74840 BXGC0031668 n.a C45H74O10 NRQPXJFWQFOPFG-YLMGSDPVSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1[C@@H](O)[C@H](O)O[C@@H]([C@@H]1O)CO InChI=1S/C45H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-44-42(49)39(35-46)55-45(51)43(44)50)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39,42-46,49-51H,3-4,9-10,15-16,21-37H2,1-2H3/b7-5-,8-6-, 774.53 BXGC0031669 ecliptasaponin D C36H58O9 WYDPEADEZMZKNM-USLJWFFESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,33-,34+,35+, (4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 634.41 102004874 BXGC0031670 (2R)-2alpha-[(3E)-4,8-Dimethyl-3,7-nonadienyl]-2,3alpha-dimethyl-7-hydroxy-2,3-dihydro-4H-furo[3,2-c][1]benzopyran-4-one C24H30O4 OLRXRLGFFNYRIM-AIVCJUMWSA-N C/C(=C\CC[C@@]1(C)Oc2c([C@H]1C)c(=O)oc1c2ccc(c1)O)/CCC=C(C)C InChI=1S/C24H30O4/c1-15(2)8-6-9-16(3)10-7-13-24(5)17(4)21-22(28-24)19-12-11-18(25)14-20(19)27-23(21)26/h8,10-12,14,17,25H,6-7,9,13H2,1-5H3/b16-10+/t17-,24-/m1/s1 (2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one 382.21 10970990 CHEMBL516781 BXGC0031671 (+)-catechin C16H16O5 WTOWZADSSKQQQE-PWJLMRLQSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)C InChI=1S/C16H16O5/c1-8-4-11-13(19)6-10(17)7-15(11)21-16(8)9-2-3-12(18)14(20)5-9/h2-3,5-8,16-20H,4H2,1H3/t8-,16-/m0/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-3-methyl-3,4-dihydro-2H-chromene-5,7-diol 288.1 44445800 BXGC0031672 Prevezol B C20H33BrO3 MKFNGLHIEAHRCD-PHJNVHRLSA-N C=C([C@@H]1CC[C@]([C@@H](C1)Br)(C)O)C[C@@H]1[C@H](CC[C@]([C@H]1O)(C)O)C(=C)C InChI=1S/C20H33BrO3/c1-12(2)15-7-9-20(5,24)18(22)16(15)10-13(3)14-6-8-19(4,23)17(21)11-14/h14-18,22-24H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17-,18+,19+,20+/m1/s1 (1S,2S,3R,4S)-3-[2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-enyl]-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol 400.16 10949410 BXGC0031673 Glycyrrhisoflavone C20H18O6 JOQWUUJQWPZLAT-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1coc2c(c1=O)c(O)cc(c2)O)C InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(23)19(11)24)14-9-26-17-8-13(21)7-15(22)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one 354.11 5317764 50325940 CHEMBL491515 BXGC0031674 Agallochin D C20H30O2 FRQWGBOUKABOHN-XCVIRLNASA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C InChI=1S/C20H30O2/c1-6-19(4)11-13-7-8-15-18(2,3)16(22)9-10-20(15,5)17(13)14(21)12-19/h6,11,14-15,17,21H,1,7-10,12H2,2-5H3/t14-,15+,17-,19-,20+/m1/s1 (4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one 302.22 101717757 BXGC0031675 n.a C26H34O9 LWQBCHRQFIHRQT-GESDAACTSA-N CC(=O)O[C@@H]1C[C@@]2(O)CC[C@@H]3[C@@H]([C@]2(C[C@@H]1O)C)[C@@H](O)C(=O)[C@]1([C@]3(O)CC[C@@H]1c1ccc(=O)oc1)C InChI=1S/C26H34O9/c1-13(27)35-18-11-25(32)8-6-16-20(23(25,2)10-17(18)28)21(30)22(31)24(3)15(7-9-26(16,24)33)14-4-5-19(29)34-12-14/h4-5,12,15-18,20-21,28,30,32-33H,6-11H2,1-3H3/t15-,16-,17+,18-,20-,21-,23-,24+,25+,26+/m1/s1 490.22 BXGC0031676 Totarol C20H30O ZRVDANDJSTYELM-UUSAFJCLSA-N CC(c1c(O)ccc2c1CCC1[C@]2(C)CCCC1(C)C)C InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17?,20-/m1/s1 (4bS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol 286.23 460178 BXGC0031677 Salazinic acid C18H12O10 QQTKVXCQLZIJPP-SFHVURJKSA-N OCc1c2OC(=O)c3c(Oc2c2c(c1O)C(=O)O[C@@H]2O)c(C=O)c(cc3C)O InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3/t18-/m0/s1 388.04 5565648 BXGC0031678 n.a C15H18O4 OHHXIVFDCOMBOF-QMMMGPOBSA-N O=C1OCc2c([C@@H]1C)c1CCC(Oc1cc2O)(C)C InChI=1S/C15H18O4/c1-8-13-9-4-5-15(2,3)19-12(9)6-11(16)10(13)7-18-14(8)17/h6,8,16H,4-5,7H2,1-3H3/t8-/m0/s1 262.12 BXGC0031679 songorine C22H31NO3 CBOSLVQFGANWTL-DVPYZRQCSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@H](C1)C(=C)[C@H]2O)O InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1 357.23 71456946 CHEMBL2165580 BXGC0031680 2-ETHYL-1,3-DIOXOLANE C5H10O2 WEBRDDDJKLAXTO-UHFFFAOYSA-N CCC1OCCO1 InChI=1S/C5H10O2/c1-2-5-6-3-4-7-5/h5H,2-4H2,1H3 2-ethyl-1,3-dioxolane 102.07 17381 BXGC0031681 6-O-Vanilloylajugol C23H30O12 PJAISAAYEQAVGA-HIHSLLMFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(C)(O)CC3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H30O12/c1-23(30)8-14(33-20(29)10-3-4-12(25)13(7-10)31-2)11-5-6-32-21(16(11)23)35-22-19(28)18(27)17(26)15(9-24)34-22/h3-7,11,14-19,21-22,24-28,30H,8-9H2,1-2H3/t11-,14?,15+,16+,17+,18-,19+,21-,22-,23?/m0/s1 [(1S,4aR,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate 498.17 11972295 BXGC0031682 Q27138289 C20H32O YUHFWLZIGAFAIH-VFIQHPSTSA-N C/C/1=C\C[C@@]2(C)[C@@H](O)C[C@@H]([C@@H]2CC/C(=C/CC1)/C)C(=C)C InChI=1S/C20H32O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-19,21H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11+/t17-,18+,19+,20-/m1/s1 (1S,3S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol 288.25 51040050 CHEMBL1689075 BXGC0031683 n.a C15H22O3 QQWXKXHRKQXWMC-QMTHXVAHSA-N O=CC1=C(C[C@H](C2=CCC(C2)(C)C)C)[C@@H](OC1)O InChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,8,10,14,17H,5-7,9H2,1-3H3/t10-,14-/m1/s1 250.16 BXGC0031684 quercetin 7-rhamnoside C21H20O11 QPHXPNUXTNHJOF-XNFUJFQVSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 448.1 5748601 BXGC0031685 fucosterol C29H48O OSELKOCHBMDKEJ-UHFFFAOYSA-N CC=C(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3 10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 86747 BXGC0031686 12-hydroxytremetone-12-O-beta-D-glucopyranoside C19H24O8 TTWVIHLNMJFBMC-SWAOIJHYSA-N OC[C@H]1O[C@@H](OCC(=C)[C@@H]2Cc3c(O2)ccc(c3)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H24O8/c1-9(8-25-19-18(24)17(23)16(22)15(7-20)27-19)14-6-12-5-11(10(2)21)3-4-13(12)26-14/h3-5,14-20,22-24H,1,6-8H2,2H3/t14-,15+,16+,17-,18+,19+/m0/s1 1-[(2S)-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone 380.15 11079427 CHEMBL483639 BXGC0031687 chlorophyll a C55H73N4O5.Mg ATNHDLDRLWWWCB-ZPPYAHEGSA-M COC(=O)C1C(=O)C2=C(C)C3=Cc4[n-]c(c(c4CC)C)C=c4[nH]c(=CC5=NC(=C1C2=N3)[C@@H](CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)[C@@H]5C)c(C)c4C=C.[Mg+2] InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-2 893.54 5280772 BXGC0031688 senkirkine C19H27NO6 HPDHKHMHQGCNPE-AAROHKILSA-N C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6+/t12-,15-,19-/m1/s1 (1R,4E,6R,7R,11E)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione 365.18 101286192 BXGC0031689 Caseamembrin B C28H42O7 RGZKHYXCYJSLDP-YSUIGKFQSA-N CCC(C(=O)O[C@@H]1C=C2[C@H](OC)O[C@@H]([C@@]32[C@H](C1)[C@@](C)(CCC(=C)C=C)[C@H](C[C@H]3O)C)OC(=O)C)C InChI=1S/C28H42O7/c1-9-16(3)11-12-27(7)18(5)13-23(30)28-21(25(32-8)35-26(28)33-19(6)29)14-20(15-22(27)28)34-24(31)17(4)10-2/h9,14,17-18,20,22-23,25-26,30H,1,3,10-13,15H2,2,4-8H3/t17?,18-,20+,22+,23+,25+,26-,27-,28-/m0/s1 [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate 490.29 11237186 CHEMBL470761 BXGC0031690 n.a C28H24O17 GFPWCCUARXUGBP-NXKBSPTISA-N COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC2=O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O17/c1-41-21-15(34)6-10-17(20(21)37)23-25(45-28(10)40)24(44-27(39)9-4-13(32)19(36)14(33)5-9)22(16(7-29)42-23)43-26(38)8-2-11(30)18(35)12(31)3-8/h2-6,16,22-25,29-37H,7H2,1H3/t16-,22-,23+,24+,25+/m1/s1 [(2R,3R,4R,4aS,10bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate 632.1 71571588 BXGC0031691 Meliternin C20H18O8 OHFDXRKYUVNEDD-UHFFFAOYSA-N COc1cc(OC)c2c(c1OC)oc(c(c2=O)OC)c1ccc2c(c1)OCO2 InChI=1S/C20H18O8/c1-22-13-8-14(23-2)18(24-3)19-15(13)16(21)20(25-4)17(28-19)10-5-6-11-12(7-10)27-9-26-11/h5-8H,9H2,1-4H3 2-(1,3-benzodioxol-5-yl)-3,5,7,8-tetramethoxychromen-4-one 386.1 386319 CHEMBL1974356 BXGC0031692 allolactose C14H17NO7 KCVXNPDAHDGXFD-GMDXDWKASA-N OC[C@H]1O[C@@H](O[C@H](c2cccc(c2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H17NO7/c15-5-9(7-2-1-3-8(17)4-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1 (2R)-2-(3-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile 311.1 92323 BXGC0031693 n.a C33H52O9 XLSPALJOEXIOMZ-KXFWOILNSA-N OC[C@H]1O[C@H](O)[C@@H]([C@@H]([C@@H]1O)O[C@@H]1C[C@@H](O)[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C)O InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-29-27(36)24(14-34)41-30(38)28(29)37)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h5,16-17,19-30,34-38H,6-15H2,1-4H3/t16-,17+,19+,20-,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31+,32 592.36 BXGC0031694 1,3,4,6-Tetra-O-Galloyl-Beta-D-Glucopyranoside C34H28O22 NRQJFEDEWHTAPZ-UGUGPVJNSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)27(47)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28-,29-,34+/m1/s1 [(2R,3R,4R,5R,6S)-5-hydroxy-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 788.11 471531 50004197 CHEMBL3236509 BXGC0031695 Pulcherrin O C30H36O9 VIMNAWNGSPQUIP-LXAZFUCGSA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@@H](OC(=O)C)[C@@]1([C@]2(C)CC[C@@H](C1(C)C)OC(=O)c1ccccc1)O InChI=1S/C30H36O9/c1-16(31)38-25-24(32)23-19(15-20-18(12-14-37-20)22(23)27(34)36-5)29(4)13-11-21(28(2,3)30(25,29)35)39-26(33)17-9-7-6-8-10-17/h6-10,12,14,19,21-25,32,35H,11,13,15H2,1-5H3/t19-,21-,22+,23+,24+,25+,29+,30+/m0/s1 methyl (3S,4aS,5R,6R,6aR,7S,11aS,11bR)-5-acetyloxy-3-benzoyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate 540.24 53388938 BXGC0031696 n.a C21H22O3 CSWMHQNMZCCFDG-CQSZACIVSA-N O=C(c1ccccc1)OCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C InChI=1S/C21H22O3/c1-13-11-17-12-14(2)20(22)19(17)15(3)18(13)9-10-24-21(23)16-7-5-4-6-8-16/h4-8,11,14H,9-10,12H2,1-3H3/t14-/m1/s1 322.16 BXGC0031697 forsythoside B C34H44O19 JMBINOWGIHWPJI-UNSOMVRXSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24- [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 756.25 23928102 BXGC0031698 Alstonine hydrochloride C21H20N2O3.ClH HKPNHORYVYLABA-VMESOOAKSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1Cc1n(C2)ccc2c1nc1c2cccc1)C.Cl InChI=1S/C21H20N2O3.ClH/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;/h3-8,11-12,15-16H,9-10H2,1-2H3;1H/t12-,15-,16-;/m0./s1 348.15 5351597 CHEMBL502838 BXGC0031699 6-Demethoxycleomiscosin A C19H16O7 SPQBUENVXULSQS-NVXWUHKLSA-N OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)ccc1c2oc(=O)cc1 InChI=1S/C19H16O7/c1-23-14-8-11(2-5-12(14)21)17-15(9-20)25-19-13(24-17)6-3-10-4-7-16(22)26-18(10)19/h2-8,15,17,20-21H,9H2,1H3/t15-,17-/m1/s1 356.09 134715065 BXGC0031700 Pinocarvone C10H14O TZDMGBLPGZXHJI-SFYZADRCSA-N C=C1C(=O)C[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m1/s1 (1R,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-one 150.1 10012081 BXGC0031701 J3.574.988H C10H17N7O8S ARSXTTJGWGCRRR-XXKOCQOQSA-M N=C1N[C@@H]2[C@]3(N1)N(C[C@H](C3(O)O)OS(=O)(=O)O)C(=N)N[C@H]2COC(=N)[O-] InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/p-1/t3-,4+,5-,9-/m0/s1 394.08 132583445 BXGC0031702 3-Methylcanthin-2,6-dion C15H10N2O2 OSQVNYBFJBIHGZ-UHFFFAOYSA-N O=c1cc2c3c(n1C)ccc(=O)n3c1c2cccc1 InChI=1S/C15H10N2O2/c1-16-12-6-7-13(18)17-11-5-3-2-4-9(11)10(15(12)17)8-14(16)19/h2-8H,1H3 250.07 606442 CHEMBL3401853 BXGC0031703 baimuxinal C15H24O2 OKBGEROEGQDLFK-UHFFFAOYSA-N O=CC1=CCCC(C21CCC(C2)C(O)(C)C)C InChI=1S/C15H24O2/c1-11-5-4-6-13(10-16)15(11)8-7-12(9-15)14(2,3)17/h6,10-12,17H,4-5,7-9H2,1-3H3 3-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-9-ene-10-carbaldehyde 236.18 135215 BXGC0031704 Desacyl jegosaponin C54H88O25 RYALPQKRBGXULF-HQNDSBKBSA-N OC[C@H]1OC(OC2C(O[C@@H](C([C@@H]2OC2O[C@H](CO)[C@@H]([C@@H](C2O[C@@H]2O[C@@H](C)C([C@H]([C@H]2O)O)O)O)O)O)C(=O)O)OC2CCC3([C@H](C2(C)C)CCC2([C@@H]3CC=C3[C@@]2(C)C[C@H](C2(C3CC(C)(C)C([C@@H]2O)O)CO)O)C)C)C([C@H](C1O)O)O InChI=1S/C54H88O25/c1-20-29(59)32(62)35(65)45(72-20)78-40-34(64)31(61)24(18-56)74-47(40)76-38-37(67)39(44(70)71)77-48(41(38)79-46-36(66)33(63)30(60)23(17-55)73-46)75-28-12-13-51(6)25(50(28,4)5)11-14-52(7)26(51)10-9-21-22-15-49(2,3)42(68)43(69)54(22,19-57) (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methy 1136.56 6325062 BXGC0031705 L-Fructose C6H12O6 BJHIKXHVCXFQLS-FUTKDDECSA-N OC[C@@H]([C@@H]([C@H](C(=O)CO)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1 (3R,4S,5S)-1,3,4,5,6-pentahydroxyhexan-2-one 180.06 5460024 BXGC0031706 n.a C15H20Br2O2 ZFUYDSOHVJVQNB-GHAGSWLPSA-N CC[C@H]([C@H]1CC=CC[C@@H]2[C@@H](O1)C[C@H](O2)C=C=CBr)Br InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5-,11-,12-,13-,14-,15+/m1/s1 389.98 BXGC0031707 Nandinine C19H19NO4 PQECCKIOFCWGRJ-HNNXBMFYSA-N COc1ccc2c(c1O)CN1[C@@H](C2)c2cc3OCOc3cc2CC1 InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 325.13 12313091 50424073 CHEMBL2314732 BXGC0031708 Ruscoside C50H80O23 JWGLJRXUTIFBHW-MTRMYNQZSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)[C@@H]([C@H InChI=1S/C50H80O23/c1-19(17-65-44-39(61)37(59)35(57)29(15-51)68-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(53)13-31(49(22,5)25(24)9-10-48(26,32)4)70-47-43(34(56)27(54)18-66-47)72-46-41(63)42(33(55)21(3)67-46)71-45-40(62)38(60)36(58)30(16-52)69-4 1048.51 91936850 BXGC0031709 Epitulipinolide diepoxide C17H22O6 WVJZWGBZQIZLSZ-KXHVJFHMSA-N CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC[C@@]2([C@H](C3[C@@H]1C(=C)C(=O)O3)O2)C InChI=1S/C17H22O6/c1-8-12-10(20-9(2)18)7-17(4)11(22-17)5-6-16(3)14(23-16)13(12)21-15(8)19/h10-14H,1,5-7H2,2-4H3/t10-,11-,12-,13?,14+,16-,17-/m1/s1 322.14 6325143 BXGC0031710 Isofloridoside C9H18O8 NHJUPBDCSOGIKX-XEFZRCJWSA-N OC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5+,6-,7-,8+,9+/m0/s1 (2R,3R,4S,5R,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 254.1 11807209 BXGC0031711 n.a C21H38O3 CKMWUCWNXKEVER-VLWQACTDSA-N CC[C@@H](CC[C@H]1[C@](C)(OC)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C InChI=1S/C21H38O3/c1-7-15(2)9-10-17-19(3)12-8-13-20(4,18(22)23)16(19)11-14-21(17,5)24-6/h15-17H,7-14H2,1-6H3,(H,22,23)/t15-,16+,17+,19-,20+,21+/m0/s1 338.28 BXGC0031712 Benzenepropanal C9H10O YGCZTXZTJXYWCO-WHRKIXHSSA-N C([2H])(c1ccccc1)CC=O InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2/i7D 3-deuterio-3-phenylpropanal 134.07 10582834 BXGC0031713 Ergolide C17H22O5 JCDZXDWMCKMXFF-MMLVVLEOSA-N CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)CC2)C InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1 [(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate 306.15 185786 CHEMBL515974 BXGC0031714 n.a C60H95N13O20 FVVYOVMLZOFBJN-HSFHNRNYSA-N CC(CCCCCCCC/C=C\CC(=N[C@H](C(=N[C@H]1[C@@H](C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](N=C(O)CN=C([C@@H](N=C(CN=C([C@@H](N=C([C@@H](N=C([C@@H]2N(C1=O)CCCC2)O)[C@@H](C(=O)O)C)O)CC(=O)O)O)O)CC(=O)O)O)[C@H](N)C)C(C)C)O)CC(=O)O)O)C InChI=1S/C60H95N13O20/c1-31(2)20-15-13-11-9-8-10-12-14-16-23-41(74)65-38(28-46(81)82)53(85)71-50-35(7)64-54(86)40-22-19-25-73(40)58(90)47(32(3)4)69-57(89)49(34(6)61)68-43(76)30-63-51(83)36(26-44(77)78)66-42(75)29-62-52(84)37(27-45(79)80)67-56(88)48(33(5)6 1317.68 BXGC0031715 13beta,28-Epoxy-3beta-hydroxy-12-oxoursane-23-al C30H46O4 MOYDVGLXQLCTIR-YIZGAZDMSA-N O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC(=O)[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@@H](CC1)C)CO2)C)C InChI=1S/C30H46O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h16,18-22,24,32H,7-15,17H2,1-6H3/t18-,19+,20-,21-,22+,24-,25+,26+,27-,28+,29-,30+/m1/s1 470.34 101485479 BXGC0031716 n.a C20H18O6 XJHLCYLKOIHOTJ-OAHLLOKOSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)C[C@H](C(=C)C)O)O InChI=1S/C20H18O6/c1-10(2)15(23)6-12-5-11(3-4-14(12)22)18-9-17(25)20-16(24)7-13(21)8-19(20)26-18/h3-5,7-9,15,21-24H,1,6H2,2H3/t15-/m1/s1 354.11 BXGC0031717 Purpurin C14H8O5 BBNQQADTFFCFGB-UHFFFAOYSA-N Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H 1,2,4-trihydroxyanthracene-9,10-dione 256.04 6683 9TF 67454 CHEMBL294264 BXGC0031718 propionate C3H6O2 XBDQKXXYIPTUBI-UHFFFAOYSA-M [O-]C(=O)CC InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 propanoate 73.03 104745 50257201 BXGC0031719 3-(3-hydroxypropyl)benzene-1,2-diol C9H12O3 SZGDLYGGRGFSLD-UHFFFAOYSA-N OCCCc1cccc(c1O)O InChI=1S/C9H12O3/c10-6-2-4-7-3-1-5-8(11)9(7)12/h1,3,5,10-12H,2,4,6H2 3-(3-hydroxypropyl)benzene-1,2-diol 168.08 18982198 BXGC0031720 rel-(7S,8S,7'R,8'R)-3,3',4,4',5,5'-hexamethoxy-7.O.7',8.8'-lignan C24H32O7 ZPINJJOPURFFNV-DQEHQXCCSA-N COc1cc(cc(c1OC)OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14+,21-,22+ (2R,3R,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane 432.21 21827796 BXGC0031721 3beta-[(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyl)oxy]-23-hydroxyoleana-12-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester C65H106O31 UCOKWZRYDSCDAB-ZAAWYZORSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H InChI=1S/C65H106O31/c1-25-36(70)41(75)46(80)54(87-25)93-50-31(21-67)90-53(49(83)45(50)79)86-23-32-40(74)44(78)52(95-56-48(82)43(77)39(73)30(20-66)89-56)58(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(2 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS, 1382.67 102271940 BXGC0031722 Bergenin monohydrate C14H16O9.H2O QCWSXSAFDSGKAT-YPZDJOPISA-N OCC1O[C@@H]2[C@@H](C(C1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC.O InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2/t6?,8?,10?,12-,13+;/m0./s1 (4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;hydrate 328.08 16219036 CHEMBL1872321 BXGC0031723 picroside II C23H28O13 AKNILCMFRRDTEY-KAPZOGEHSA-N OCC1OC(OC2OC=C[C@H]3[C@@H]2[C@@]2(CO)OC2C3OC(=O)c2ccc(c(c2)OC)O)C(C(C1O)O)O InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13?,14-,15?,16?,17?,18?,19?,21?,22?,23+/m0/s1 [(1aS,1bR,5aS)-1a-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxy-3-methoxybenzoate 512.15 74787566 BXGC0031724 2-Methylnaphthalen-1-Ol C11H10O SRJCJJKWVSSELL-UHFFFAOYSA-N Cc1ccc2c(c1O)cccc2 InChI=1S/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7,12H,1H3 2-methylnaphthalen-1-ol 158.07 24055 50012679 CHEMBL122451 BXGC0031725 n.a C20H32O MTRVTLFGEXPTKZ-SCDLFQHWSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@]1([C@H](C2)[C@]2(O[C@@H]1CC2)C)C)C InChI=1S/C20H32O/c1-13(2)14-6-9-18(3)12-16-19(4,10-7-15(14)18)17-8-11-20(16,5)21-17/h14-17H,1,6-12H2,2-5H3/t14-,15+,16+,17-,18-,19+,20+/m1/s1 288.25 BXGC0031726 Licoagrochacone A C21H22O4 KAZSKMJFUPEHHW-DHZHZOJOSA-N C=CC(c1cc(/C=C/C(=O)c2ccc(cc2)O)c(cc1O)OC)(C)C InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+ (E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one 338.15 5318998 50068270 CHEMBL139702 BXGC0031727 n.a C21H22O6 QTHZKQQTHZVUHQ-SFHVURJKSA-N COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc(c(c1)O)O InChI=1S/C21H22O6/c1-11(2)4-6-13-19(26-3)10-17(25)20-16(24)9-18(27-21(13)20)12-5-7-14(22)15(23)8-12/h4-5,7-8,10,18,22-23,25H,6,9H2,1-3H3/t18-/m0/s1 370.14 BXGC0031728 n.a C21H25NO4 LOOVNAROGQVITO-UHFFFAOYSA-N CNCCc1cc(OC)c(c2c1ccc1c2ccc(c1OC)OC)OC InChI=1S/C21H25NO4/c1-22-11-10-13-12-18(24-3)21(26-5)19-14(13)6-7-16-15(19)8-9-17(23-2)20(16)25-4/h6-9,12,22H,10-11H2,1-5H3 355.18 BXGC0031729 2beta-(4-Hydroxy-3-methoxyphenyl)-3alpha-methyl-4alpha-(4-hydroxy-3-methoxybenzyl)tetrahydrofuran C20H24O5 QLZQNPQQNASFSL-ASNKJTAVSA-N COc1cc(ccc1O)C[C@@H]1CO[C@H]([C@@H]1C)c1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-12-15(8-13-4-6-16(21)18(9-13)23-2)11-25-20(12)14-5-7-17(22)19(10-14)24-3/h4-7,9-10,12,15,20-22H,8,11H2,1-3H3/t12-,15-,20-/m1/s1 4-[[(3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-methyloxolan-3-yl]methyl]-2-methoxyphenol 344.16 101108945 BXGC0031730 cypera-2,4(15)-diene C15H22 KZABVHBACHSSNR-UHFFFAOYSA-N C=C1C=CC23C1CC(C3(C)C)CCC2C InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-13H,1,5-6,9H2,2-4H3 202.17 91710045 BXGC0031731 2-Deacetoxytaxinine B C35H42O9 OBBKIKZFVSBXJQ-QJKHZRRKSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C(C(=O)C[C@@H](C2)C1(C)C)C InChI=1S/C35H42O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-26,28-29,32-33H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28+,29+,32-,33+,35+/m1/s1 606.28 6442229 BXGC0031732 n.a C30H48O6 PRAUVHZJPXOEIF-IEDIOHKFSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@H]2[C@H](C)[C@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20+,21+,22-,23+,24-,26+,27-,28+,29+,30+/m0/s1 504.35 BXGC0031733 (24S)-6alpha-(2-O-alpha-L-Rhamnopyranosyl-6-O-acetyl-beta-D-glucopyranosyloxy)-20,24-epoxydammarane-3beta,12beta,25-triol C44H74O15 VTZDPCBUMTUOMY-VCILSQANSA-N CC([C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)(O)C InChI=1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3/t20-,22-,23+,2 842.5 44592856 CHEMBL505707 BXGC0031734 hexacosyl acetate C28H56O2 TXJQEFZXBSKQGU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C InChI=1S/C28H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-28(2)29/h3-27H2,1-2H3 hexacosyl acetate 424.43 3083648 BXGC0031735 25-Methylpisolactone C32H52O3 LQUKLMKTWJIZTL-RAPLVLAISA-N O=C1O[C@@H](C[C@@H]1C(C)(C)C)[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C32H52O3/c1-19(24-18-23(27(34)35-24)28(2,3)4)20-12-16-32(9)22-10-11-25-29(5,6)26(33)14-15-30(25,7)21(22)13-17-31(20,32)8/h19-20,23-26,33H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,30+,31+,32-/m0/s1 (3R,5S)-3-tert-butyl-5-[(1S)-1-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]oxolan-2-one 484.39 101705403 BXGC0031736 n.a C48H78O20 BNMGUJRJUUDLHW-XTRQGBNZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 974.51 BXGC0031737 n.a C20H32O3 DOYKMKZYLAAOGH-UGUQBNQJSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)\C InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17-,19+,20-/m0/s1 320.24 BXGC0031738 peimisine C27H41NO3 KYELXPJVGNZIGC-GKFGJCLESA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)NC[C@H](C1)C)C InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1 (3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one 427.31 161294 BXGC0031739 17-Epiazadiradione C28H34O5 KWAMDQVQFVBEAU-ZRCRZKIJSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24+,26-,27-,28-/m1/s1 [(5R,7R,8R,9R,10R,13S,17S)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate 450.24 12308716 CHEMBL1774392 BXGC0031740 n.a C13H14O3 HZIQVOBBWHKQIJ-SJWGIUBASA-N O[C@@H](C/C=C\C(=O)O)/C=C/c1ccccc1 InChI=1S/C13H14O3/c14-12(7-4-8-13(15)16)10-9-11-5-2-1-3-6-11/h1-6,8-10,12,14H,7H2,(H,15,16)/b8-4-,10-9+/t12-/m0/s1 218.09 BXGC0031741 n.a C31H50O4 BPOCTWJJJPPYFY-XMTDCWMFSA-N OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)[C@@H]([C@H](C(=C)C(=C)C)O)O InChI=1S/C31H50O4/c1-18(2)19(3)25(34)26(35)20(16-32)21-10-12-29(7)23-9-8-22-27(4,5)24(33)11-13-30(22)17-31(23,30)15-14-28(21,29)6/h20-26,32-35H,1,3,8-17H2,2,4-7H3/t20-,21+,22-,23-,24-,25-,26-,28+,29-,30+,31-/m0/s1 486.37 BXGC0031742 n.a C20H28O7 DMCKVYCFRJNFGZ-MLBSSZIMSA-N CC(CC(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@](OO2)(C=C3)C)C InChI=1S/C20H28O7/c1-10(2)8-13(21)24-12-9-19(5,23)20-7-6-18(4,26-27-20)16(20)15-14(12)11(3)17(22)25-15/h6-7,10-12,14-16,23H,8-9H2,1-5H3/t11-,12-,14+,15-,16-,18+,19+,20-/m0/s1 380.18 BXGC0031743 Rutaevin 7-acetate C28H32O10 YBJGIQUVRQCMSY-PXJXPABCSA-N CC(=O)O[C@H]1C(=O)[C@H]2C(C)(C)O[C@@H]3[C@@]2([C@@H]2[C@]1(C)[C@@]14O[C@@H]1C(=O)O[C@H]([C@@]4(CC2)C)c1cocc1)COC(=O)C3 InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15-,16-,19-,20-,21-,22+,25-,26-,27-,28+/m0/s1 528.2 100968399 BXGC0031744 agatharesinol C17H18O4 DVUXXXYVVWRAIA-UDEVJOAWSA-N OC[C@H]([C@H](c1ccc(cc1)O)/C=C/c1ccc(cc1)O)O InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3+/t16-,17+/m0/s1 (E,2S,3S)-3,5-bis(4-hydroxyphenyl)pent-4-ene-1,2-diol 286.12 15558522 BXGC0031745 Thebacon C20H23NO4 RRJQTGHQFYTZOW-UHFFFAOYSA-N COc1ccc2c3c1OC1C43CCN(C(C2)C4CC=C1OC(=O)C)C InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3 (9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl) acetate 341.16 10075 BXGC0031746 n.a C18H23NO3 TUTRXAPJZDEZAM-RDTXWAMCSA-N CO[C@@H]1CCC2=CCN3[C@@]2(C1)c1cc(OC)c(cc1CC3)O InChI=1S/C18H23NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h6,9-10,14,20H,3-5,7-8,11H2,1-2H3/t14-,18-/m1/s1 301.17 BXGC0031747 Aristoteline C20H26N2 QYBCOSRUKXCALD-GHHTXBMSSA-N CC1(C)N[C@@H]2Cc3c4ccccc4[nH]c3[C@]3([C@@H]2C[C@@H]1CC3)C InChI=1S/C20H26N2/c1-19(2)12-8-9-20(3)15(10-12)17(22-19)11-14-13-6-4-5-7-16(13)21-18(14)20/h4-7,12,15,17,21-22H,8-11H2,1-3H3/t12-,15+,17+,20+/m0/s1 294.21 11098414 BXGC0031748 5,7,4'-Trihydroxyflavone-3-yl 2-O-(3,5-dimethoxy-4-hydroxy-trans-cinnamoyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C38H40O19 ZQDOJGMOEVMUEY-MXAFTYQDSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)cc(c1O)OC InChI=1S/C38H40O19/c1-15-27(43)31(47)33(49)37(53-15)52-14-24-29(45)32(48)36(56-25(42)9-4-16-10-22(50-2)28(44)23(11-16)51-3)38(55-24)57-35-30(46)26-20(41)12-19(40)13-21(26)54-34(35)17-5-7-18(39)8-6-17/h4-13,15,24,27,29,31-33,36-41,43-45,47-49H,14H2,1-3H3/b [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 800.22 101781233 BXGC0031749 n.a C15H24 KWFJIXPIFLVMPM-AIEDFZFUSA-N CC(=CCC[C@@]1(C)[C@@H]2C[C@@H]3[C@@]1(C)[C@@H]3C2)C InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,14-,15+/m0/s1 204.19 BXGC0031750 n.a C35H58O2 ZYZHOJHOPCBGMY-YJRFALJNSA-N CC(CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C35H58O2/c1-23(2)21-29(36)37-28-14-15-33(8)26(31(28,5)6)13-16-35(10)27(33)12-11-24-25-22-30(3,4)17-18-32(25,7)19-20-34(24,35)9/h11,23,25-28H,12-22H2,1-10H3/t25-,26-,27+,28-,32+,33-,34+,35+/m0/s1 510.44 BXGC0031751 Awaine C14H17NO2 IGRJBTVEXGGCBK-UHFFFAOYSA-N OC1CCN(C=C1)C(=O)CCc1ccccc1 InChI=1S/C14H17NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-5,8,10,13,16H,6-7,9,11H2 1-(4-hydroxy-3,4-dihydro-2H-pyridin-1-yl)-3-phenylpropan-1-one 231.13 10922366 BXGC0031752 Uriginoside A C40H42O16 JVUSROPMPWEDQI-HBUKWEMCSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@H]([C@@H]2c1cc(O)c(c(c1)O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O)/C=C/c1ccc(cc1)O InChI=1S/C40H42O16/c41-14-25-31(48)33(50)35(52)39(54-25)29-22(45)12-19(13-23(29)46)28-27-18(4-1-16-2-7-20(43)8-3-16)11-24(47)30(40-36(53)34(51)32(49)26(15-42)55-40)38(27)56-37(28)17-5-9-21(44)10-6-17/h1-13,25-26,28,31-37,39-53H,14-15H2/b4-1+/t25-,26-,28-, (2S,3R,4R,5S,6R)-2-[2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol 778.25 101011050 BXGC0031753 Lactucasterol C29H46O2 CYEIJRKSMYAHGE-UHFFFAOYSA-N CC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2=O)O)CC1C(C1C)C(C)C InChI=1S/C29H46O2/c1-16(2)26-18(4)20(26)15-17(3)21-9-10-22-19-7-8-24-27(31)25(30)12-14-29(24,6)23(19)11-13-28(21,22)5/h8,16-23,25-26,30H,7,9-15H2,1-6H3 3-hydroxy-10,13-dimethyl-17-[1-(2-methyl-3-propan-2-ylcyclopropyl)propan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-one 426.35 5318918 BXGC0031754 A1-Barrigenol C30H50O5 MBKUYULYIBPFSF-OJSXYETASA-N OC[C@@]12[C@@H](O)CC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2([C@H]([C@H]1O)O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)23(34)24(35)30(18,16-31)22(33)15-25/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22-,23-,24+,27-,28+,29-,30+/m0/s1 (3S,4aR,6aR,6bS,7R,8S,8aS,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7,8,9-tetrol 490.37 12299984 CHEMBL518227 BXGC0031755 lichesterol C28H44O VILFZDAFELACSG-CMNOFMQQSA-N O[C@H]1CC[C@]2(C(=CCC3=C2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1 (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 396.34 5281329 BXGC0031756 Epsilon-Cotonefuran C15H14O6 BWNWAKZIGLEKRI-UHFFFAOYSA-N COc1c(OC)c(O)cc2c1oc1c2ccc(c1O)OC InChI=1S/C15H14O6/c1-18-10-5-4-7-8-6-9(16)14(19-2)15(20-3)13(8)21-12(7)11(10)17/h4-6,16-17H,1-3H3 3,4,7-trimethoxydibenzofuran-2,6-diol 290.08 10334385 CHEMBL1080658 BXGC0031757 kuraridin C26H30O6 PIAPWPAWQGDOMN-PKNBQFBNSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1O)O)O)CC(C(=C)C)CC=C(C)C InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+ (E)-1-[2,4-dihydroxy-6-methoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 438.2 9954815 BXGC0031758 n.a C46H80O2 DXQGVZZURAURRK-TYIZYVPESA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)C(=C)CC1)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36+,37+,38-,39+,41-,43-,44+,45-,46-/m1/s1 664.62 BXGC0031759 n.a C16H14O5 USCBPBYCKSVQTN-JKSUJKDBSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)c(cc2C(=O)[C@@H]1O)C InChI=1S/C16H14O5/c1-8-6-11-13(7-12(8)18)21-16(15(20)14(11)19)9-2-4-10(17)5-3-9/h2-7,15-18,20H,1H3/t15-,16+/m0/s1 286.08 BXGC0031760 n.a C24H30O8 CURRQPYLUHXKAK-NTKDMRAZSA-N CCO[C@@]([C@@H](c1ccc(c(c1)OC)OC(=O)C)COC(=O)C)(c1ccc(c(c1)OC)O)C InChI=1S/C24H30O8/c1-7-31-24(4,18-9-10-20(27)22(13-18)28-5)19(14-30-15(2)25)17-8-11-21(32-16(3)26)23(12-17)29-6/h8-13,19,27H,7,14H2,1-6H3/t19-,24-/m1/s1 446.19 BXGC0031761 Dysobinin C30H38O6 VFSQXYZMHUBVJU-RJNNDOBXSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C InChI=1S/C30H38O6/c1-17(31)35-24-25-27(3,4)23(33)11-14-29(25,6)22-10-13-28(5)20(19-12-15-34-16-19)8-9-21(28)30(22,7)26(24)36-18(2)32/h9,11-12,14-16,20,22,24-26H,8,10,13H2,1-7H3/t20-,22+,24+,25-,26+,28-,29+,30-/m0/s1 [(5R,6R,7S,8R,9R,10R,13S,17R)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate 494.27 11167838 BXGC0031762 n.a C30H46O2 FRJNLOYQCMSRFK-TZAAHGFTSA-N O=C[C@@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@H]3[C@@](C1=CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H46O2/c1-25(2)20-9-13-29(6)21-8-12-27(4)17-16-26(3,19-31)18-23(27)30(21,7)14-10-22(29)28(20,5)15-11-24(25)32/h8,19-20,22-23H,9-18H2,1-7H3/t20-,22+,23+,26-,27-,28-,29-,30+/m0/s1 438.35 BXGC0031763 Furanoeremophilane-1-one C15H20O2 MHEQQQWHNMVBFL-ITDIGPHOSA-N O=C1CC[C@@H]([C@@]2([C@H]1Cc1occ(c1C2)C)C)C InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3/t10-,12-,15+/m0/s1 (4aR,5S,8aR)-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-8-one 232.15 101898833 BXGC0031764 4815-29-6 C10H13NO2S BOJXCJDYZJSPMZ-UHFFFAOYSA-N CCOC(=O)c1c(N)sc2c1CCC2 InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3 ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate 211.07 264105 CHEMBL341097 BXGC0031765 Inocalophyllin B C32H46O6 BGZGGCFNSXHMDD-LUSGHDGPSA-N CCCC(C1=C(O)C2=C(C(C1=O)(CC=C(C)C)CC(C(=C)C)CC=C(C)C)O[C@@H]([C@H](C2=O)C)C)CC(=O)O InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29(36)27-28(35)21(8)22(9)38-31(27)32(30(26)37,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h12,14,21-24,36H,6,10-11,13,15-17H2,1-5,7-9H3,(H,33,34)/t21-,22-,23?,24?,32?/m1/s1 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]hexanoic acid 526.33 11135173 BXGC0031766 carissone C15H24O2 ZWSWPQHKDLDIDL-ABAIWWIYSA-N O=C1CC[C@]2(C(=C1C)C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11,17H,5-9H2,1-4H3/t11-,15+/m1/s1 (4aS,7R)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one 236.18 11770473 BXGC0031767 22,23-dihydronimocinol C28H38O5 DQHRAIFEHNKZSV-XMLHTYRRSA-N CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)C1=COCC1)(C)C=CC(=O)C2(C)C InChI=1S/C28H38O5/c1-16(29)33-24-22(31)23-25(2,3)21(30)10-13-27(23,5)20-9-12-26(4)18(17-11-14-32-15-17)7-8-19(26)28(20,24)6/h8,10,13,15,18,20,22-24,31H,7,9,11-12,14H2,1-6H3/t18-,20+,22+,23-,24+,26-,27+,28-/m0/s1 454.27 636837 CHEMBL491379 BXGC0031768 isocupressic acid C20H32O3 DOYKMKZYLAAOGH-DOEMEAPXSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)\C InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 320.24 6438138 CHEMBL511193 BXGC0031769 Viscumneoside I C27H32O15 HGMGIRJXPKZTBP-YVQLQRJJSA-N OCC1OC(Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)OC)OC2OCC(C2O)(O)CO)C(C(C1O)O)O InChI=1S/C27H32O15/c1-37-17-4-11(2-3-15(17)41-26-24(35)27(36,9-29)10-38-26)16-7-14(31)20-13(30)5-12(6-18(20)40-16)39-25-23(34)22(33)21(32)19(8-28)42-25/h2-6,16,19,21-26,28-30,32-36H,7-10H2,1H3/t16-,19?,21?,22?,23?,24?,25?,26?,27?/m0/s1 (2S)-2-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 596.17 42608078 BXGC0031770 Justicidin A C22H18O7 ANFSXHKDCKWWDB-UHFFFAOYSA-N COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)OC InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one 394.11 159982 CHEMBL508532 BXGC0031771 Luteolin-7-O-beta-D-glucuronic acid 6''-methyl ester C22H20O12 VQDVPEBDINWLHZ-SXFAUFNYSA-N COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)32-9-5-12(25)16-13(26)7-14(33-15(16)6-9)8-2-3-10(23)11(24)4-8/h2-7,17-20,22-25,27-29H,1H3/t17-,18-,19+,20-,22+/m0/s1 methyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate 476.1 91129494 BXGC0031772 n.a C22H36N2 YDHWVBOTXSGPIM-QMOJQREWSA-N CN[C@@H]1CC[C@@]2([C@H](C1)CC[C@H]1[C@H]2CC[C@]23[C@@H]1CCC3=C(NC2)C)C InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h15-17,19-20,23-24H,4-13H2,1-3H3/t15-,16+,17-,19+,20+,21+,22-/m0/s1 328.29 BXGC0031773 Mosloflavone C17H14O5 SIVAITYPYQQYAP-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccccc1 InChI=1S/C17H14O5/c1-20-14-9-13-15(16(19)17(14)21-2)11(18)8-12(22-13)10-6-4-3-5-7-10/h3-9,19H,1-2H3 5-hydroxy-6,7-dimethoxy-2-phenylchromen-4-one 298.08 471722 CHEMBL52676 BXGC0031774 n.a C15H26O ISYMMRJPYSWIPM-QPSCCSFWSA-N OC[C@H]1CC[C@H]([C@H]2[C@H]1CC=C(C2)C)C(C)C InChI=1S/C15H26O/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h4,10,12-16H,5-9H2,1-3H3/t12-,13+,14+,15+/m1/s1 222.2 BXGC0031775 5,6-Didehydro-O-Methylsugiol C21H28O2 UOTMTFHWVAHDHO-OAQYLSRUSA-N COc1cc2c(cc1C(C)C)C(=O)C=C1[C@]2(C)CCCC1(C)C InChI=1S/C21H28O2/c1-13(2)14-10-15-16(11-18(14)23-6)21(5)9-7-8-20(3,4)19(21)12-17(15)22/h10-13H,7-9H2,1-6H3/t21-/m1/s1 (4aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one 312.21 11312990 CHEMBL494660 BXGC0031776 Asphodeline C30H18O8 BXWGUDGILDGCGB-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O InChI=1S/C30H18O8/c1-11-8-16-22(18(32)9-11)29(37)23-15(26(16)34)7-6-14(27(23)35)20-12(2)10-19(33)24-25(20)28(36)13-4-3-5-17(31)21(13)30(24)38/h3-10,31-33,35H,1-2H3 1-(1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)-4,5-dihydroxy-2-methylanthracene-9,10-dione 506.1 182665 CHEMBL3104734 BXGC0031777 24-O-Acetylacerionol C32H48O6 OIEMVDHLEKUVRF-OBBIKUBESA-N CC(=O)OC(C(O)(C)C)C1C[C@@H](C)[C@H]2[C@@H](O1)C(=O)[C@@]1([C@]2(C)CCC2=C1CC[C@@H]1[C@@]3(C2)CC[C@@H](C1(C)C)O3)C InChI=1S/C32H48O6/c1-17-15-21(27(29(5,6)35)36-18(2)33)37-25-24(17)30(7)13-11-19-16-32-14-12-23(38-32)28(3,4)22(32)10-9-20(19)31(30,8)26(25)34/h17,21-25,27,35H,9-16H2,1-8H3/t17-,21?,22+,23+,24+,25-,27?,30-,31-,32+/m1/s1 528.35 101596791 BXGC0031778 n.a C9H14O2 PZFBSLPRWMFLJM-VUHVRTRXSA-N C[C@@](C=C)(C/C=C/C(=O)C)O InChI=1S/C9H14O2/c1-4-9(3,11)7-5-6-8(2)10/h4-6,11H,1,7H2,2-3H3/b6-5+/t9-/m1/s1 154.1 BXGC0031779 gamma-cadinene C15H24 WRHGORWNJGOVQY-RBSFLKMASA-N CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 (1R,4aS,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene 204.19 92313 BXGC0031780 FT-0686625 C42H72O13 SWIROVJVGRGSPO-HOBAFKAPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28- 784.5 131705287 BXGC0031781 n.a C54H44O36 MPSINJQUDCSRDC-UFQJYCQKSA-N OC[C@H]1O[C@@H]2OC(=O)c3cc(O)c(c(c3Oc3cc(cc(c3O)O)C(=O)O[C@H]3[C@@H](OC(=O)c4c(Oc5cc(C(=O)O[C@@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c5O)c(O)c(c(c4)O)O)O[C@@H]([C@H]([C@@H]3OC(=O)c1cc(O)c(c(c1)O)O)O)CO)O)O InChI=1S/C54H44O36/c55-11-29-37(71)43(85-47(75)13-1-19(57)31(65)20(58)2-13)45-53(83-29)89-51(79)17-9-25(63)35(69)39(73)41(17)82-28-8-16(6-24(62)34(28)68)50(78)88-46-44(86-48(76)14-3-21(59)32(66)22(60)4-14)38(72)30(12-56)84-54(46)90-52(80)18-10-26(64)36(70 1268.16 BXGC0031782 n.a C6H8OS2 VHYOPYJAYFACJC-RCOVLWMOSA-N C=C[C@H]1SC=CC[S@@]1=O InChI=1S/C6H8OS2/c1-2-6-8-4-3-5-9(6)7/h2-4,6H,1,5H2/t6-,9-/m0/s1 160 BXGC0031783 n.a C23H25N5O3 UGXLTDJSORIITQ-QTGUNEKASA-N CON1c2ccccc2[C@]2([C@@H]1N1[C@@H](C2)C(=NC(=Cc2c[nH]cn2)C1=O)O)C(C=C)(C)C InChI=1S/C23H25N5O3/c1-5-22(2,3)23-11-18-19(29)26-16(10-14-12-24-13-25-14)20(30)27(18)21(23)28(31-4)17-9-7-6-8-15(17)23/h5-10,12-13,18,21H,1,11H2,2-4H3,(H,24,25)(H,26,29)/t18-,21+,23+/m0/s1 419.2 BXGC0031784 2-Methoxycinnamaldehyde C10H10O2 KKVZAVRSVHUSPL-XQRVVYSFSA-N O=C/C=C\c1ccccc1OC InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4- (Z)-3-(2-methoxyphenyl)prop-2-enal 162.07 25021887 BXGC0031785 (+)-corynoline C21H21NO5 IQUGPRHKZNCHGC-SESVDKBCSA-N CN1Cc2c3OCOc3ccc2[C@]2([C@@H]1c1cc3OCOc3cc1C[C@@H]2O)C InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20-,21+/m0/s1 367.14 21768981 BXGC0031786 n.a C15H12O2S2 PJWPKIHCASFGQU-UHFFFAOYSA-N C=CC#Cc1ccc(s1)c1ccc(s1)CC(=O)OC InChI=1S/C15H12O2S2/c1-3-4-5-11-6-8-13(18-11)14-9-7-12(19-14)10-15(16)17-2/h3,6-9H,1,10H2,2H3 288.03 BXGC0031787 Cucurbitacin A C32H46O9 IHTCCHVMPGDDSL-IVNGUWCNSA-N OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 [(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate 574.31 5281315 CHEMBL455518 BXGC0031788 S-3'-hydroxy-4,4'-dimethoxydalbergione C17H16O5 BJJFYNLYABNPSS-NSHDSACASA-N COC1=CC(=O)C(=CC1=O)[C@H](c1ccc(c(c1)O)OC)C=C InChI=1S/C17H16O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,19H,1H2,2-3H3/t11-/m0/s1 2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione 300.1 44257559 CHEMBL1801609 BXGC0031789 4-(1-Propenyl)phenol 3-methylbutanoate C14H18O2 VFYYCKCUAQBKLA-SNAWJCMRSA-N C/C=C/c1ccc(cc1)OC(=O)CC(C)C InChI=1S/C14H18O2/c1-4-5-12-6-8-13(9-7-12)16-14(15)10-11(2)3/h4-9,11H,10H2,1-3H3/b5-4+ [4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate 218.13 101417132 BXGC0031790 6-Deoxyhexose C6H12O5 PNNNRSAQSRJVSB-UHFFFAOYSA-N O=CC(C(C(C(O)C)O)O)O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3 2,3,4,5-tetrahydroxyhexanal 164.07 220001 BXGC0031791 Taxodine C19H25NO3 JKBKYSIMIARAEZ-UHFFFAOYSA-N COC1CC=C2C3(C1)N(CCCc1c3cc(O)c(c1)OC)CC2 InChI=1S/C19H25NO3/c1-22-15-6-5-14-7-9-20-8-3-4-13-10-18(23-2)17(21)11-16(13)19(14,20)12-15/h5,10-11,15,21H,3-4,6-9,12H2,1-2H3 315.18 5321711 BXGC0031792 (23E)-5alpha-Cycloarta-23-ene-1alpha,3alpha,25-triol C30H50O3 JRZVIXPQDXVQMN-RQYGRELFSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@H](C2(C)C)O)C)C/C=C/C(O)(C)C InChI=1S/C30H50O3/c1-19(9-8-13-25(2,3)33)20-12-14-28(7)22-11-10-21-26(4,5)23(31)17-24(32)30(21)18-29(22,30)16-15-27(20,28)6/h8,13,19-24,31-33H,9-12,14-18H2,1-7H3/b13-8+/t19-,20-,21+,22+,23-,24+,27-,28+,29+,30-/m1/s1 458.38 101574637 BXGC0031793 14-Acetylkarakoline C24H37NO4 GBLDYXIECOTUGI-GYNNSDGGSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2C(=O)C)OC)O InChI=1S/C24H37NO4/c1-5-25-11-22(3)7-6-18(27)24-14-8-13-16(29-4)10-23(28,20(14)19(13)12(2)26)15(21(24)25)9-17(22)24/h13-21,27-28H,5-11H2,1-4H3/t13-,14-,15+,16+,17-,18+,19+,20-,21-,22+,23+,24-/m1/s1 403.27 101465270 BXGC0031794 n.a C21H20O11 YKOWBKFKXBRZQS-UBTUTIANSA-N COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C21H20O11/c1-29-13-3-2-8(4-10(13)23)19-20(32-21-18(28)16(26)12(25)7-30-21)17(27)15-11(24)5-9(22)6-14(15)31-19/h2-6,12,16,18,21-26,28H,7H2,1H3/t12-,16+,18-,21+/m0/s1 448.1 BXGC0031795 euphornin B C31H42O8 STETZDTWJFKIHV-OWVGVDTNSA-N CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](O)C[C@H](/C(=C/[C@@H]2[C@]1(O)C[C@@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)C InChI=1S/C31H42O8/c1-18-13-14-30(6,7)26(34)16-25(37-21(4)32)19(2)15-24-27(39-29(35)23-11-9-8-10-12-23)20(3)17-31(24,36)28(18)38-22(5)33/h8-15,18,20,24-28,34,36H,16-17H2,1-7H3/b14-13+,19-15+/t18-,20-,24-,25+,26+,27-,28-,31+/m0/s1 [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,11-diacetyloxy-3a,9-dihydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate 542.29 21771753 CHEMBL463643 BXGC0031796 n.a C19H22O7 LIVZHGSTYIVZNV-BPCAWRKVSA-N OC[C@H](O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)CCC#CC#CC#CC#CC InChI=1S/C19H22O7/c1-2-3-4-5-6-7-8-9-10-11-14(12-20)25-19-18(24)17(23)16(22)15(13-21)26-19/h14-24H,10-13H2,1H3/t14-,15+,16+,17-,18+,19-/m1/s1 362.14 BXGC0031797 3-O-[2'-(Tetracosyloxy)acetyl]lupeol C56H100O3 GGQLAYOWNGCRKN-JMJIYHCFSA-N CCCCCCCCCCCCCCCCCCCCCCCCOCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C InChI=1S/C56H100O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42-58-43-50(57)59-49-36-38-54(7)47(52(49,4)5)35-39-56(9)48(54)33-32-46-51-45(44(2)3)34-37-53(51,6)40-41-55(46,56)8/h45-49,51H,2,10-43H2,1,3-9H3/t45-,46+,47-,48+,49-,51 [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-tetracosoxyacetate 820.77 11958184 CHEMBL452786 BXGC0031798 7-demethylrobustigenin C18H16O7 JLYUMUHNYLUAKZ-UHFFFAOYSA-N COc1cc(OC)c(cc1c1coc2c(c1=O)c(O)cc(c2)O)OC InChI=1S/C18H16O7/c1-22-13-7-15(24-3)14(23-2)6-10(13)11-8-25-16-5-9(19)4-12(20)17(16)18(11)21/h4-8,19-20H,1-3H3 5,7-dihydroxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one 344.09 7330538 CHEMBL1087519 BXGC0031799 2,6-DIMETHYLNONANE C11H24 MGNGOEWESNDQAN-UHFFFAOYSA-N CCCC(CCCC(C)C)C InChI=1S/C11H24/c1-5-7-11(4)9-6-8-10(2)3/h10-11H,5-9H2,1-4H3 2,6-dimethylnonane 156.19 28457 BXGC0031800 n.a C41H52O21 YPFSXWUDSOVOGG-IDEKMRSFSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O)O InChI=1S/C41H52O21/c1-15(2)6-11-20-22(57-39-32(52)30(50)27(47)23(13-42)58-39)12-21(45)25-29(49)37(34(60-35(20)25)18-7-9-19(54-5)10-8-18)61-41-38(36(56-17(4)44)26(46)16(3)55-41)62-40-33(53)31(51)28(48)24(14-43)59-40/h6-10,12,16,23-24,26-28,30-33,36,38-43,4 880.3 BXGC0031801 n.a C17H24Br2O4 AHJKPRCXDUDCBX-IQQRUZATSA-N CC(=O)O[C@H]([C@H](C/C=C/CC)Br)C[C@H]1O[C@H](C[C@H]1O)[C@@H](C#C)Br InChI=1S/C17H24Br2O4/c1-4-6-7-8-13(19)16(22-11(3)20)10-17-14(21)9-15(23-17)12(18)5-2/h2,6-7,12-17,21H,4,8-10H2,1,3H3/b7-6+/t12-,13+,14-,15-,16+,17-/m1/s1 450 BXGC0031802 n.a C42H62O20 UPBUMUQEFOPAAY-YFUZSNKGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@H](C3)O)C(=O)OCC[C@@H](CCC[C@@H](COC(=O)C2=CO[C@H]([C@H]3[C@@H]2C[C@@H](C3=C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H62O20/c1-17(8-9-55-37(53)23-15-57-39(29-19(3)25(45)10-21(23)29)61-41-35(51)33(49)31(47)27(12-43)59-41)6-5-7-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)11-22(24)30)62-42-36(52)34(50)32(48)28(13-44)60-42/h15-18,21-22,25-36,39-52H,3-14H2,1-2H3/t 886.38 BXGC0031803 kansuinin C C38H42O14 GGNRKDBHYWEODY-AOFCAHJOSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](O)C(=O)C([C@@H]3[C@@H]([C@@H](C(=O)[C@]2([C@H]([C@@]1(C)O)OC(=O)C)O)C)O3)(C)C InChI=1S/C38H42O14/c1-18-26(51-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,46)35(49-21(4)40)38(24,47)29(42)19(2)28-32(50-28)36(5,6)30(43)25(41)27(18)52-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28+,31+, 722.26 44575956 CHEMBL504227 BXGC0031804 n.a C30H26O12 FJGOEBQRHWKKJH-FJQIPPPNSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C30H26O12/c31-13-22-26(38)27(39)30(42-23(37)10-3-14-1-6-16(32)7-2-14)29(41-22)25-19(35)11-18(34)24-20(36)12-21(40-28(24)25)15-4-8-17(33)9-5-15/h1-12,22,26-27,29-35,38-39H,13H2/b10-3+/t22-,26-,27+,29-,30-/m1/s1 578.14 BXGC0031805 5-O-(2'E,4'Z-Decadienoyl)-20-O-acetylingenol C32H44O7 JKTMSYUQFQWQFC-NWYIGGJXSA-N CCCCC/C=C\C=C\C(=O)O[C@@H]1C(=C[C@@H]2C(=O)C3([C@@]1(O)[C@@H](O)C(=C3)C)[C@H](C)C[C@@H]1[C@H]2C1(C)C)COC(=O)C InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-22(18-38-21(4)33)16-23-26-24(30(26,5)6)15-20(3)31(28(23)36)17-19(2)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11-,14-13+/t20-,23+,24-,26+,27+,29-,31?,32-/m1/s1 540.31 102074883 BXGC0031806 Delphatine C26H43NO7 FYNCELMSVIDJLX-FQCWPTJPSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25/h14-22,28-29H,7-13H2,1-6H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 481.3 97960151 BXGC0031807 n.a C21H22O3 VQBWFYNSXWMURP-FQEVSTJZSA-N COc1ccc2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C21H22O3/c1-14(2)9-10-17-19(23-3)12-11-16-18(22)13-20(24-21(16)17)15-7-5-4-6-8-15/h4-9,11-12,20H,10,13H2,1-3H3/t20-/m0/s1 322.16 BXGC0031808 chlorophyll b C55H71N4O6.Mg NSMUHPMZFPKNMZ-RRRHHNKUSA-O COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=C(CC)C(=CO)C(=[NH+]4)C=c4[n-]c(=CC5=[NH+]C(=C1C2=N3)[C@@H](CCC(=O)OC/C=C(/CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]5C)c(C)c4C=C.[Mg+2] InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,1 909.54 6857708 BXGC0031809 n.a C55H84O19 SQJXSGAFKJUKQM-VSNKXGDXSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C55H84O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,5 1048.56 BXGC0031810 Cistanbuloside A C35H46O19 KMBRVOQNVGKLEX-VSCMRGHWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O19/c1-15-24(41)26(43)29(46)35(50-15)54-32-30(47)34(48-11-10-16-2-6-18(37)7-3-16)52-22(14-49-33-28(45)27(44)25(42)21(13-36)51-33)31(32)53-23(40)9-5-17-4-8-19(38)20(39)12-17/h2-9,12,15,21-22,24-39,41-47H,10-11,13-14H2,1H3/b9-5+/t15-,21+,22+, [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 770.26 102384936 BXGC0031811 n-Hexyl-beta-D-glucopyranoside C12H24O6 JVAZJLFFSJARQM-SEIUWDOFSA-N CCCCCCO[C@@H]1OC(CO)[C@H]([C@H](C1O)O)O InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8?,9-,10-,11?,12-/m1/s1 (2R,4R,5S)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol 264.16 24802191 BXGC0031812 n.a C15H24O2 HMLUAIQJVMUHKN-OOLBJWLVSA-N C/C/1=C\[C@@H](O)[C@H](O)/C(=C/[C@@H]2[C@H](CC1)C2(C)C)/C InChI=1S/C15H24O2/c1-9-5-6-11-12(15(11,3)4)8-10(2)14(17)13(16)7-9/h7-8,11-14,16-17H,5-6H2,1-4H3/b9-7+,10-8+/t11-,12+,13+,14+/m0/s1 236.18 BXGC0031813 methylazoxymethanol C2H6N2O2 BJNBRIBHKLJMAG-ARJAWSKDSA-N C/N(=N/CO)/O InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3- (Z)-hydroxymethylimino-methyl-oxidoazanium 90.04 6433205 BXGC0031814 n.a C15H22O6 PXWNPQIYWRFPGW-ILQXODQXSA-N OC[C@@H]1O[C@@H](Cc2ccc(cc2)[C@@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O6/c1-8(17)10-4-2-9(3-5-10)6-11-13(18)15(20)14(19)12(7-16)21-11/h2-5,8,11-20H,6-7H2,1H3/t8-,11-,12-,13-,14+,15+/m0/s1 298.14 BXGC0031815 n.a C46H34O30 ZVFDKYBWZMATCT-NTLNWCRZSA-N O[C@@H]1CO[C@@]([C@@H]([C@H]1O)O)(O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O InChI=1S/C46H34O30/c47-9-1-6-14(28(55)24(9)51)15-7(2-10(48)25(52)29(15)56)43(67)74-37-13(5-71-41(6)65)73-42(66)8-3-11(49)26(53)30(57)16(8)17-20-18(32(59)35(62)31(17)58)19-21-22(34(61)36(63)33(19)60)23(38(75-45(21)69)39(37)76-44(20)68)46(70)40(64)27(54)12( 1066.11 BXGC0031816 (13S)-1alpha,11alpha-Bis(benzoyloxy)-3alpha,7alpha-diacetoxy-2alpha,8beta,12alpha-trihydroxypimara-15-ene-14-one C38H44O12 UVLMOXBOUWFDIG-VKNBAUMWSA-N C=C[C@@]1(C)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C InChI=1S/C38H44O12/c1-8-36(6)29(42)27(49-32(43)22-15-11-9-12-16-22)28-37(7)24(19-25(47-20(2)39)38(28,46)34(36)45)35(4,5)30(48-21(3)40)26(41)31(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26-,27-,28+,29-,30+,31-,36-,37-,38- [(2S,3R,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-3,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 10032595 BXGC0031817 Isolugrandoside C29H36O16 JOIWQICOBJLMOP-HPIISDRLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)28(43-19)42-12-20-23(37)27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)26(40)29(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29-/m1/s1 [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 5318592 BXGC0031818 Fissisaine C20H19NO5 XREHKJMMHNBWDC-UHFFFAOYSA-O COc1cc2c3cc4ccc(c(c4c[n+]3CCc2c(c1OC)O)OC)O InChI=1S/C20H19NO5/c1-24-17-9-13-12(18(23)20(17)26-3)6-7-21-10-14-11(8-15(13)21)4-5-16(22)19(14)25-2/h4-5,8-10H,6-7H2,1-3H3,(H-,22,23)/p+1 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-4,10-diol 354.13 15377960 BXGC0031819 n.a C24H40O3 SMEROWZSTRWXGI-IAHJDQBVSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)O)C)C)C InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18-,19+,20-,21-,23-,24+/m0/s1 (4S)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid 376.3 92849605 BXGC0031820 n.a C19H18O5 ZRJLBKWDYKDOMW-UHFFFAOYSA-N COc1cc2oc3cccc(c3c(=O)c2c(c1CC=C(C)C)O)O InChI=1S/C19H18O5/c1-10(2)7-8-11-14(23-3)9-15-17(18(11)21)19(22)16-12(20)5-4-6-13(16)24-15/h4-7,9,20-21H,8H2,1-3H3 326.12 BXGC0031821 n.a C37H32O14 XHHVSNWCTBSKEN-BCRBLDSWSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1CC=C(C)C)O)O[C@@]1(O)C(=O)c2c(O)cc(cc2O[C@@]1(O)c1ccc(c(c1)O)C)O InChI=1S/C37H32O14/c1-16(2)5-8-21-22(33-34(48-4)32(44)29-24(41)12-19(38)14-27(29)49-33)9-10-26(31(21)43)50-37(47)35(45)30-25(42)13-20(39)15-28(30)51-36(37,46)18-7-6-17(3)23(40)11-18/h5-7,9-15,38-43,46-47H,8H2,1-4H3/t36-,37-/m0/s1 700.18 BXGC0031822 n.a C29H48O RSMKYRDCCSNYFM-XPUCBGRUSA-N C=C(C(C)C)CC[C@H](C1CCC2[C@]1(C)CCC1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23?,24+,25?,26?,27+,28-,29+/m1/s1 (3S,4S,5S,10S,13R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 BXGC0031823 [(1R,8aalpha,10abeta)-7alpha-Ethenyltetradecahydro-1,4aalpha,7-trimethyl-4balpha-hydroxyphenanthrene]-1alpha-methanol alpha-[3-[[[(1R)-7beta-ethenyl-1,2,3,4,4a,6,7,8,8aalpha,9,10,10abeta-dodecahydro-1,4aalpha,7-trimethylphenanthren]-1alpha-yl]methoxy]-3-o C43H66O5 MOFFFAZTRYKRGI-VGCZQGIHSA-N C=C[C@@]1(C)CC[C@]2([C@@H](C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)COC(=O)CC(=O)OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@H]1C2=CC[C@@](C1)(C)C=C)C)O InChI=1S/C43H66O5/c1-9-37(3)22-17-32-30(26-37)13-15-33-39(5,18-11-20-41(32,33)7)28-47-35(44)25-36(45)48-29-40(6)19-12-21-42(8)34(40)16-14-31-27-38(4,10-2)23-24-43(31,42)46/h9-10,17,30-31,33-34,46H,1-2,11-16,18-29H2,3-8H3/t30-,31-,33-,34-,37-,38+,39+,40+,4 1-O-[[(1R,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] 3-O-[[(1R,4aR,4bR,7S,8aR,10aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl] propanedioate 662.49 102061524 BXGC0031824 3,4-Dimethoxy-5-hydroxybenzaldehyde C9H10O4 NVLTWXMZECWWPC-UHFFFAOYSA-N COc1cc(C=O)cc(c1OC)O InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3 3-hydroxy-4,5-dimethoxybenzaldehyde 182.06 141513 BXGC0031825 3-Methyl-2-butenoic acid 2-[(1S)-2alpha-methyl-2-(4-hydroperoxy-4-methyl-2-pentenyl)-5-(methoxymethyl)-6-oxo-7alpha-(2-oxopropyl)-4-cycloheptene-1alpha-yl]ethenyl ester C26H38O7 FLCCFFRXIUCVFQ-KAQDVGGXSA-N COCC1=CC[C@]([C@H]([C@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)C/C=C/C(OO)(C)C InChI=1S/C26H38O7/c1-18(2)15-23(28)32-14-10-22-21(16-19(3)27)24(29)20(17-31-7)9-13-26(22,6)12-8-11-25(4,5)33-30/h8-11,14-15,21-22,30H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t21-,22+,26+/m1/s1 [(E)-2-[(1S,2S,7R)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(methoxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 462.26 11026956 BXGC0031826 Macrostemonoside L C45H74O19 QEJIXVVELVKWFA-IDSKHDLQSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2C(=C(O3)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O19/c1-18(17-58-41-38(56)35(53)32(50)28(14-46)61-41)5-8-25-19(2)31-27(59-25)12-23-21-7-6-20-11-26(24(49)13-45(20,4)22(21)9-10-44(23,31)3)60-43-40(37(55)34(52)30(16-48)63-43)64-42-39(57)36(54)33(51)29(15-47)62-42/h18,20-24,26-43,46-57H,5-17H 918.48 101669620 BXGC0031827 3',4',5,6-Tetramethoxy Flavone C19H18O6 KFMFKHCKPGKKNV-UHFFFAOYSA-N COc1ccc(cc1OC)c1cc(=O)c2c(o1)ccc(c2OC)OC InChI=1S/C19H18O6/c1-21-13-6-5-11(9-17(13)23-3)16-10-12(20)18-14(25-16)7-8-15(22-2)19(18)24-4/h5-10H,1-4H3 2-(3,4-dimethoxyphenyl)-5,6-dimethoxychromen-4-one 342.11 14055876 CHEMBL252339 BXGC0031828 Rugosinone C19H15NO6 MMPVUYPJIFYAEK-UHFFFAOYSA-N COc1c(OC)ccc(c1O)C(=O)c1nccc2c1cc1OCOc1c2 InChI=1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3 [1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxyphenyl)methanone 353.09 442350 BXGC0031829 nomilin C28H34O9 KPDOJFFZKAUIOE-BIYZDVJRSA-N CC(=O)OC1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19?,21+,22-,25+,26-,27+,28-/m1/s1 514.22 46783795 BXGC0031830 cinnamic acid C9H8O2 WBYWAXJHAXSJNI-VOTSOKGWSA-M [O-]C(=O)/C=C/c1ccccc1 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+ (E)-3-phenylprop-2-enoate 147.04 5957728 BXGC0031831 daphnetin-8-glucoside C15H16O9 MMPBHSBVPREJQC-GCJOFGIHSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10-,11+,12-,15+/m1/s1 7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 340.08 5316301 BXGC0031832 35214-68-7 C19H24O6 NYLKJADFYRJQOI-DMQYUYNFSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)C[C@@H]4O)CC[C@@H]([C@@]2(C)C(=O)O3)O InChI=1S/C19H24O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,14-,17-,18-,19-/m1/s1 348.16 21596345 BXGC0031833 Trilobine C35H34N2O5 XZAXGQMTBGFTFE-SVBPBHIXSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)OC InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1 562.25 169007 CHEMBL500324 BXGC0031834 (-)-Evofolin B C17H18O6 QMYGRGKKZBRZKH-GFCCVEGCSA-N OC[C@@H](C(=O)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C17H18O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,18-20H,9H2,1-2H3/t12-/m1/s1 (2S)-3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one 318.11 46229015 CHEMBL602133 BXGC0031835 cimicifugamide C25H31NO10 UYSRWDYTMGBBHP-IWAVKSQDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=NCCc2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C25H31NO10/c1-33-18-11-15(3-6-16(18)28)9-10-26-21(29)8-5-14-4-7-17(19(12-14)34-2)35-25-24(32)23(31)22(30)20(13-27)36-25/h3-8,11-12,20,22-25,27-28,30-32H,9-10,13H2,1-2H3,(H,26,29)/b8-5+/t20-,22+,23+,24-,25-/m1/s1 (E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide 505.19 5318530 BXGC0031836 jacobine C18H25NO6 IAPHXJRHXBQDQJ-YLFNNMARSA-N O=C1OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]2(C[C@H]([C@@]1(C)O)C)O[C@@H]2C InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 351.17 6712947 CHEMBL1969622 BXGC0031837 Delphinidin-3-arabinoside C20H18O11 XZUBZVMZVWFBNE-WGGKBWNUSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C20H18O11/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26)/p+1/t13-,17+,18-,20-/m1/s1 (2R,3R,4S,5R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol 436.1 5316494 BXGC0031838 Mangiferin C19H18O11 AEDDIBAIWPIIBD-XQOGOWKJSA-N OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m0/s1 422.08 124461561 BXGC0031839 1,5-anhydro-mannitol C6H12O5 MPCAJMNYNOGXPB-SXEFJBAOSA-N OCC1OCC([C@H]([C@@H]1O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3?,4?,5-,6-/m1/s1 (3S,4R)-2-(hydroxymethyl)oxane-3,4,5-triol 164.07 46780406 BXGC0031840 n.a C32H50O5 UNLCDDLRZDCHNJ-ULIQWWFMSA-N CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@H](OC1=O)C)C)(C)CC)O InChI=1S/C32H50O5/c1-8-20(33)17-26(34)37-25-18-24-30(5)15-10-14-29(4,9-2)22(30)13-16-31(24,6)23-12-11-21-19(3)36-28(35)27(21)32(23,25)7/h19-20,22-25,33H,8-18H2,1-7H3/t19-,20+,22+,23+,24-,25+,29+,30+,31+,32-/m1/s1 514.37 BXGC0031841 betulafolientriol C30H52O3 PYXFVCFISTUSOO-WMQFBVARSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,27-,28+,29+,30-/m0/s1 (3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 460.39 11048822 BXGC0031842 9R-hydroxycallicarpic acid A C20H30O3 WXVLVZIOXFNYTO-YSIASYRMSA-N OC(=O)CC[C@@]1(C)[C@@H](CC=C2[C@]1(O)CCC(=C2)C(C)C)C(=C)C InChI=1S/C20H30O3/c1-13(2)15-8-11-20(23)16(12-15)6-7-17(14(3)4)19(20,5)10-9-18(21)22/h6,12-13,17,23H,3,7-11H2,1-2,4-5H3,(H,21,22)/t17-,19-,20+/m0/s1 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid 318.22 25243665 CHEMBL549819 BXGC0031843 4-hydroxyethylbenzoate C9H10O3 FUWHCTSQIAULAK-UHFFFAOYSA-M OCCc1ccc(cc1)C(=O)[O-] InChI=1S/C9H10O3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1 4-(2-hydroxyethyl)benzoate 165.06 22257526 BXGC0031844 Paradol C17H26O3 IKCUWBHTOKPRNS-UHFFFAOYSA-N CCCCCC(=O)CCCCc1ccc(c(c1)OC)O InChI=1S/C17H26O3/c1-3-4-5-9-15(18)10-7-6-8-14-11-12-16(19)17(13-14)20-2/h11-13,19H,3-10H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)decan-5-one 278.19 21117016 BXGC0031845 Chamaejasmenin A C32H26O10 BTCICADMSGBCKA-COWFKMKXSA-N COc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28+,31+,32- (2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 570.15 71728343 BXGC0031846 Toonaciliatavarin A C30H44O6 OVKILCOBTQTDJC-IPDYAFNSSA-N O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2([C@H]1[C@@]1(C)C=CC(=O)C([C@@H]1CC2=O)(C)C)C)[C@H]1CO[C@H]([C@@H](C1)O)C(O)(C)C InChI=1S/C30H44O6/c1-26(2)21-13-23(34)30(7)20-9-8-17(16-12-18(31)25(36-15-16)27(3,4)35)29(20,6)14-19(32)24(30)28(21,5)11-10-22(26)33/h9-11,16-19,21,24-25,31-32,35H,8,12-15H2,1-7H3/t16-,17+,18-,19-,21+,24-,25-,28+,29+,30-/m1/s1 (5R,8R,9R,10S,11R,13S,17S)-11-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione 500.31 57409757 CHEMBL2035081 BXGC0031847 Riboprine C15H21N5O4 USVMJSALORZVDV-SDBHATRESA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC=C(C)C InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol 335.16 24405 ZIR CHEMBL452867 BXGC0031848 4-Phenyltridecane C19H32 RZGVZPAWCGDMCK-UHFFFAOYSA-N CCCCCCCCCC(c1ccccc1)CCC InChI=1S/C19H32/c1-3-5-6-7-8-9-11-15-18(14-4-2)19-16-12-10-13-17-19/h10,12-13,16-18H,3-9,11,14-15H2,1-2H3 tridecan-4-ylbenzene 260.25 20634 BXGC0031849 n.a C15H24 PAYPBTPGBHRBLY-APIJFGDWSA-N CC1=C[C@H]2[C@@H](C=C1)[C@H](C)CC[C@@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-15H,6,8H2,1-4H3/t12-,13-,14+,15-/m1/s1 204.19 BXGC0031850 Cowaxanthone D C24H24O6 SDRFUMALSDZIDC-UHFFFAOYSA-N COc1cc2oc3cc(O)c4c(c3c(=O)c2c(c1CC=C(C)C)O)C=CC(O4)(C)C InChI=1S/C24H24O6/c1-12(2)6-7-13-16(28-5)11-18-20(21(13)26)22(27)19-14-8-9-24(3,4)30-23(14)15(25)10-17(19)29-18/h6,8-11,25-26H,7H2,1-5H3 5,11-dihydroxy-9-methoxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one 408.16 11704200 CHEMBL3421822 BXGC0031851 Calamusin G C15H22O3 VHUWMVDDOUSDKF-VWFLFCASSA-N C[C@H]1CC[C@]2([C@@H](C1=O)C(=C(C)C)C(=O)C[C@H]2C)O InChI=1S/C15H22O3/c1-8(2)12-11(16)7-10(4)15(18)6-5-9(3)14(17)13(12)15/h9-10,13,18H,5-7H2,1-4H3/t9-,10+,13+,15-/m0/s1 (2S,4aS,5R,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-ylidene-2,3,4,5,6,8a-hexahydronaphthalene-1,7-dione 250.16 60156149 CHEMBL2063123 BXGC0031852 Cytochalasin D C30H37NO6 SDZRWUKZFQQKKV-JHADDHBZSA-N CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@H](C/C=C/[C@@H]2[C@]31C(=N[C@H]([C@@H]3[C@H](C)C(=C)[C@H]2O)Cc1ccccc1)O)C InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1 507.26 5458428 CY9 CHEMBL260287 BXGC0031853 Trigoneoside IB C44H74O19 TVNGRDSDHVARNR-SYQAKRSCSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)C[C@H]([C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18- 906.48 91864538 BXGC0031854 (E)-2-Isopropyl-5-methylphenyl 2-methylbut-2-enoate C15H20O2 UUEIVUJSJLKAAM-WUXMJOGZSA-N C/C=C(/C(=O)Oc1cc(C)ccc1C(C)C)\C InChI=1S/C15H20O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h6-10H,1-5H3/b12-6+ (5-methyl-2-propan-2-ylphenyl) (E)-2-methylbut-2-enoate 232.15 91698167 BXGC0031855 n.a C20H28O4 HVJGVUTXXJGUKC-BXEUMSGJSA-N C/C/1=C\CC[C@@]2(C)O[C@@H]2C[C@H]2[C@H]([C@H](/C(=C/CC1)/C)O)OC(=O)C2=C InChI=1S/C20H28O4/c1-12-7-5-9-13(2)17(21)18-15(14(3)19(22)23-18)11-16-20(4,24-16)10-6-8-12/h8-9,15-18,21H,3,5-7,10-11H2,1-2,4H3/b12-8+,13-9+/t15-,16-,17+,18-,20-/m1/s1 332.2 21574172 BXGC0031856 Racemosidine C C37H40N2O6 DQFIZQYILFTDPW-WDYNHAJCSA-N COc1ccc2cc1Oc1cc3c(cc1OC)CCN([C@@H]3Cc1ccc(Oc3c4[C@H](C2)N(C)CCc4cc(c3OC)O)cc1)C InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(19-30(40)36(37)43-5)13-15-39(2)29(35)17-23-8-11-31(41-3)33(18-23)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 608.29 46872239 CHEMBL1172570 BXGC0031857 Orthosiphol S C34H36O9 WYFRRYWIUVEOAM-HKEZYMHFSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)C(=O)[C@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C34H36O9/c1-6-32(4)18-21(35)25-33(5)22(17-23(36)34(25,41)30(32)40)31(2,3)26(42-28(38)19-13-9-7-10-14-19)24(37)27(33)43-29(39)20-15-11-8-12-16-20/h6-16,22-23,25-27,36,41H,1,17-18H2,2-5H3/t22-,23+,25+,26+,27-,32-,33-,34-/m0/s1 [(2S,4R,4aS,4bR,7R,8aR,9R,10aS)-4-benzoyloxy-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-3,5,8-trioxo-4,4b,6,9,10,10a-hexahydro-2H-phenanthren-2-yl] benzoate 588.24 10099906 BXGC0031858 Baenzigeroside A C26H32O11 BGYRHGJBLWSBEE-HFTYGKCJSA-N OC[C@H]1O[C@@H](O[C@@]23[C@H](COC2=O)C[C@@H]2[C@@]3(C)CC=C3[C@@]2(C)C[C@H](OC3=O)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-24-8-15(12-4-6-33-10-12)35-21(31)14(24)3-5-25(2)17(24)7-13-11-34-23(32)26(13,25)37-22-20(30)19(29)18(28)16(9-27)36-22/h3-4,6,10,13,15-20,22,27-30H,5,7-9,11H2,1-2H3/t13-,15-,16+,17-,18+,19-,20+,22-,24+,25+,26-/m0/s1 520.19 101009665 BXGC0031859 isorhamnetin 3-O-beta-L-glucopyranoside C22H22O12 CQLRUIIRRZYHHS-CQDSFZKYSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 72551443 BXGC0031860 n.a C26H30O5 POHNDGZXXXCXFF-HNNXBMFYSA-N COc1c2C[C@@H](COc2cc2c1CCC(O2)(C)C)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C26H30O5/c1-25(2)11-9-18-22(30-25)13-21-19(23(18)28-5)12-15(14-29-21)16-6-7-20(27)17-8-10-26(3,4)31-24(16)17/h6-8,10,13,15,27H,9,11-12,14H2,1-5H3/t15-/m0/s1 422.21 BXGC0031861 6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline C17H17N BZKUYNBAFQJRDM-MRXNPFEDSA-N CN1CCc2c3[C@H]1Cc1ccccc1c3ccc2 InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3/t16-/m1/s1 (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 235.14 10421583 50052865 CHEMBL281357 BXGC0031862 methyl 3,4-dihydroxy-5-(3'-methyl-2'-butenyl)benzoate C13H16O4 ZVMALUVLYJRPEZ-UHFFFAOYSA-N COC(=O)c1cc(CC=C(C)C)c(c(c1)O)O InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(16)17-3)7-11(14)12(9)15/h4,6-7,14-15H,5H2,1-3H3 methyl 3,4-dihydroxy-5-(3-methylbut-2-enyl)benzoate 236.1 25058114 CHEMBL499225 BXGC0031863 Strospeside C30H46O9 CPFNIKYEDJFRAT-SWTABQFUSA-N COC1C(O)[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CC([C@@H]3C2=CC(=O)OC2)O)C)C)OC([C@@H]1O)C InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15?,17-,18-,19?,20?,21?,23+,24+,25?,26?,27+,28+,29-,30+/m1/s1 3-[(3R,5R,10S,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 550.31 11967808 BXGC0031864 n.a C35H64O7 PSEVENSSBONHMB-PSSGGVRLSA-N CCCCCCCC(C(CC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-12-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-14-11-9-7-6-8-10-13-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31?,32?,33+,34+/m0/s1 (2S)-4-[(2R)-2-hydroxy-14-[(2S,5R)-5-[(1R)-1,4,5-trihydroxydodecyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one 596.47 BXGC0031865 albiflorin C23H28O11 QQUHMASGPODSIW-RPLHGOISSA-N OC[C@H]1O[C@@H](OC23CC4C3(COC(=O)c3ccccc3)C(=O)OC2(C)CC4O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13?,14-,15-,16+,17-,19+,21?,22?,23?/m1/s1 480.16 162355 BXGC0031866 (23R,24S)-16,23-16,24-diepoxy-9,19-cyclolanostan-3beta,15alpha,25-triol C30H48O5 CNBHUROFMYCHGI-IEUUZZHOSA-N C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O)O[C@@H]2C(O)(C)C InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1 488.35 16020000 BXGC0031867 n.a C15H28O10 DANFNCOJRRFMIO-VKDVRHQTSA-N CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C15H28O10/c1-3-7(2)24-13-11(19)10(18)9(17)8(25-13)4-22-14-12(20)15(21,5-16)6-23-14/h7-14,16-21H,3-6H2,1-2H3/t7-,8+,9+,10-,11+,12-,13+,14+,15+/m0/s1 368.17 BXGC0031868 NERVILIFORDIN B C28H32O16 PMCXCXACEVINQS-QTWJRNDXSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C28H32O16/c1-39-12-6-13(32)17-14(7-12)40-24(10-2-4-11(31)5-3-10)26(19(17)34)44-28-23(38)21(36)25(16(9-30)42-28)43-27-22(37)20(35)18(33)15(8-29)41-27/h2-7,15-16,18,20-23,25,27-33,35-38H,8-9H2,1H3/t15-,16-,18-,20+,21-,22-,23-,25-,27+,28+/m1/s1 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 624.17 44179423 CHEMBL554178 BXGC0031869 Isopicropodophyllone C22H20O8 ISCQYPPCSYRZOT-ZNOIYHFQSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@H]2C(=O)c2c1cc1OCOc1c2 InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18-,19+/m1/s1 (5aS,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione 412.12 11189106 CHEMBL1778160 BXGC0031870 arenobufagin C24H32O6 JGDCRWYOMWSTFC-AZGSIFHYSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1 5-[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 416.22 12305198 CHEMBL4086974 BXGC0031871 2-Methoxy-4-[(2S)-tetrahydro-3beta-(acetoxymethyl)-4beta-(4-acetoxy-3-methoxybenzyl)furan-2alpha-yl]phenyl 2-O,3-O,4-O,6-O-tetraacetyl-beta-D-glucopyranoside C38H46O17 XIPFDPVFJRXXEM-SKDYSQMKSA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)[C@H]1OC[C@@H]([C@@H]1COC(=O)C)Cc1ccc(c(c1)OC)OC(=O)C InChI=1S/C38H46O17/c1-19(39)47-17-28-27(13-25-9-11-29(50-21(3)41)31(14-25)45-7)16-49-34(28)26-10-12-30(32(15-26)46-8)54-38-37(53-24(6)44)36(52-23(5)43)35(51-22(4)42)33(55-38)18-48-20(2)40/h9-12,14-15,27-28,33-38H,13,16-18H2,1-8H3/t27-,28-,33+,34+,35+,36-, [(2S,3R,4R)-4-[(4-acetyloxy-3-methoxyphenyl)methyl]-2-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl acetate 774.27 101089029 BXGC0031872 Butyrospermol C30H50O DICCPNLDOZNSML-DNHVLNGWSA-N CC(=CCC[C@H](C1CC[C@]2([C@@]1(C)CCC1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22?,23?,25+,26+,28-,29+,30-/m1/s1 (3S,5R,10R,13S,14S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 472759 BXGC0031873 Lililancifoloside A C44H70O16 HSOMTBUZSIVDQK-PGDLNZRLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3C(C)C3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t1 854.47 24893696 BXGC0031874 n.a C26H30O6 HRJWHNUFVIACBL-KMDXXIMOSA-N CC(CCC[C@@H]([C@H]1C(=O)CO[C@H]1COC(=O)c1ccccc1)OC(=O)c1ccccc1)C InChI=1S/C26H30O6/c1-18(2)10-9-15-22(32-26(29)20-13-7-4-8-14-20)24-21(27)16-30-23(24)17-31-25(28)19-11-5-3-6-12-19/h3-8,11-14,18,22-24H,9-10,15-17H2,1-2H3/t22-,23-,24+/m0/s1 438.2 BXGC0031875 Vladinol F C20H24O6 SBLZVJIHPWRSQQ-KXBFYZLASA-N OCCCc1cc2c(c(c1)OC)O[C@H]([C@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19-/m0/s1 4-[(2R,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 360.16 71599997 BXGC0031876 methyl hydroxylinolenate C19H32O3 DYFXKQIZAHPOSD-YSTUJMKBSA-N CC/C=C\C/C=C\C/C=C\CCCCCCC(C(=O)OC)O InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h4-5,7-8,10-11,18,20H,3,6,9,12-17H2,1-2H3/b5-4-,8-7-,11-10- methyl (9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoate 308.24 91697556 BXGC0031877 n.a C20H34O4 GFYNKSLVMQVEBT-WYWDUSSCSA-N OC/C=C(/CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)\C InChI=1S/C20H34O4/c1-14(9-13-21)6-7-16-18(2)10-5-11-19(3,17(22)23)15(18)8-12-20(16,4)24/h9,15-16,21,24H,5-8,10-13H2,1-4H3,(H,22,23)/b14-9+/t15-,16-,18+,19+,20-/m1/s1 338.25 BXGC0031878 3-O-Galloylshikimic Acid C14H14O9 NTNQTAISNHFKRA-CKYFFXLPSA-N O[C@@H]1C=C(C[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-3,9-10,12,15-19H,4H2,(H,20,21)/t9-,10-,12-/m1/s1 (3R,4R,5R)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid 326.06 460897 CHEMBL289369 BXGC0031879 Sanguiin H-4 C27H22O18 MBPYHNAWMKVREM-NONVESTASA-N OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23-,27-/m1/s1 634.08 13917514 BXGC0031880 n.a C36H58O14S XBNZAVUJFGQQSI-JVJIQXRHSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)COS(=O)(=O)O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O14S/c1-18-9-12-36(30(43)50-29-26(41)25(40)24(39)21(16-37)49-29)14-13-33(4)19(27(36)35(18,6)44)7-8-23-31(2)15-20(38)28(42)32(3,17-48-51(45,46)47)22(31)10-11-34(23,33)5/h7,18,20-29,37-42,44H,8-17H2,1-6H3,(H,45,46,47)/t18-,20-,21-,22-,23-,24- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 746.35 44254605 CHEMBL1078217 BXGC0031881 4-methoxy-5-hydroxycanthin-6-one C15H10N2O3 PGFKZUOYIFDMQJ-UHFFFAOYSA-N COc1c(O)c(=O)n2c3c1nccc3c1c2cccc1 InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,18H,1H3 266.07 5320161 CHEMBL1594741 BXGC0031882 Sarcagrlaboside D C26H38O12 NYVXYMLUZXJHAU-LVVJISPMSA-N C=C[C@]1(C)C[C@@H]2OC(=O)C(=C2C[C@H]1C(=C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C26H38O12/c1-5-25(4)7-16-14(13(3)22(32)37-16)6-15(25)12(2)8-34-23-20(30)19(29)18(28)17(38-23)9-35-24-21(31)26(33,10-27)11-36-24/h5,15-21,23-24,27-31,33H,1-2,6-11H2,3-4H3/t15-,16-,17+,18+,19-,20+,21-,23+,24+,25+,26+/m0/s1 (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one 542.24 11497571 CHEMBL514349 BXGC0031883 ericifolin C23H26O12 LFQREKVEOMIWQF-JTLUYSSBSA-N C=CCc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)O InChI=1S/C23H26O12/c1-3-4-10-5-14(32-2)18(27)15(6-10)34-23-21(30)20(29)19(28)16(35-23)9-33-22(31)11-7-12(24)17(26)13(25)8-11/h3,5-8,16,19-21,23-30H,1,4,9H2,2H3/t16-,19-,20+,21-,23-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 494.14 9917512 CHEMBL498040 BXGC0031884 n.a C21H26O8 YKIDGUZXBGGNBZ-IZJVFAPGSA-N CC(=O)OCC1=C2[C@H](OC(=O)C(=C)C)C[C@H](C)[C@@]3(O[C@@](/C=C\2/OC1=O)(C)CC3)O InChI=1S/C21H26O8/c1-11(2)18(23)27-15-8-12(3)21(25)7-6-20(5,29-21)9-16-17(15)14(19(24)28-16)10-26-13(4)22/h9,12,15,25H,1,6-8,10H2,2-5H3/b16-9+/t12-,15+,20-,21+/m0/s1 406.16 BXGC0031885 Confusarin C17H16O5 JHNVCKNCEVZGGC-UHFFFAOYSA-N COc1c(O)cc2c(c1OC)c1ccc(c(c1cc2)OC)O InChI=1S/C17H16O5/c1-20-15-11-5-4-9-8-13(19)16(21-2)17(22-3)14(9)10(11)6-7-12(15)18/h4-8,18-19H,1-3H3 1,5,6-trimethoxyphenanthrene-2,7-diol 300.1 11983285 CHEMBL3634642 BXGC0031886 n.a C27H46O6 MSFNGOWODGGQNW-PVLLQRFESA-N O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@H]1[C@H]2CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C InChI=1S/C27H46O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h15-20,22-23,28,30-33H,6-14H2,1-5H3/t15-,16+,17+,18+,19-,20+,22+,23-,25+,26+,27+/m0/s1 466.33 BXGC0031887 n.a C30H42O12 HTILKAOQIFDEET-KBNNHJHNSA-N OC/C/1=C\[C@H](O)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(\[C@H](C[C@@H]1OC(=O)C)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C InChI=1S/C30H42O12/c1-14-24(38-16(3)32)11-22-23(37)10-21(13-31)26(40-18(5)34)12-25(39-17(4)33)15(2)28(41-19(6)35)29(42-20(7)36)27(14)30(22,8)9/h10,22-26,29,31,37H,11-13H2,1-9H3/b21-10+,28-15+/t22-,23-,24-,25-,26-,29+/m0/s1 594.27 BXGC0031888 n.a C57H69N11O8 GFHJBYMOXXILNJ-QZXOGLPTSA-N CC(C[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H]2N(C(=O)[C@@H](N=C([C@@H](N=C([C@H]3N(C1=O)CCC3)O)Cc1c[nH]c3c1cccc3)O)C)CCC2)Cc1c[nH]c2c1cccc2)C(C)C)Cc1c[nH]c2c1cccc2)C InChI=1S/C57H69N11O8/c1-31(2)24-46-57(76)68-23-13-21-48(68)54(73)62-43(25-34-28-58-40-17-9-6-14-37(34)40)50(69)61-33(5)56(75)67-22-12-20-47(67)53(72)63-45(27-36-30-60-42-19-11-8-16-39(36)42)52(71)66-49(32(3)4)55(74)64-44(51(70)65-46)26-35-29-59-41-18-10-7 1035.53 10629892 BXGC0031889 Germacrene D-4-ol C15H26O RHCTXHCNRLCYBN-WSLVBCCMSA-N C/C/1=C/CCC(C)(O)/C=C\C(CC1)C(C)C InChI=1S/C15H26O/c1-12(2)14-8-7-13(3)6-5-10-15(4,16)11-9-14/h6,9,11-12,14,16H,5,7-8,10H2,1-4H3/b11-9-,13-6- (2Z,7Z)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol 222.2 5367550 BXGC0031890 Moronone C33H42O4 QPBLBUILWVFSSO-XUWUHCBVSA-N C/C(=C\CC1(C/C=C(/CCC=C(C)C)\C)C(=CC(=O)C(=C1O)C(=O)c1ccccc1)O)/CCC=C(C)C InChI=1S/C33H42O4/c1-23(2)12-10-14-25(5)18-20-33(21-19-26(6)15-11-13-24(3)4)29(35)22-28(34)30(32(33)37)31(36)27-16-8-7-9-17-27/h7-9,12-13,16-19,22,35,37H,10-11,14-15,20-21H2,1-6H3/b25-18+,26-19+ 502.31 CHEMBL2208395 BXGC0031891 n.a C29H50O HKYYLANUJNZBFK-ALKTZWCPSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1C/C=C/[C@H]2/C(=C\C[C@@H]1C)/[C@@]1(C)CC[C@H](C[C@@H]1CC2)O)C InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,16,20-27,30H,7,10-15,17-19H2,1-6H3/b9-8+,28-16+/t21-,22+,23-,24-,25+,26-,27-,29+/m1/s1 414.39 BXGC0031892 glycyrrhizin C42H62O16 LPLVUJXQOOQHMX-WWAAVQTDSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-c 822.4 46783814 BXGC0031893 n.a C20H26O7 WRPBKNUCLLLHGA-VCLXPVPQSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)C(=O)O[C@@H]1[C@]23C(=O)O[C@H]([C@@H]2C([C@H](C1)O)(C)C)O InChI=1S/C20H26O7/c1-8-9-4-5-10-19(7-9,14(8)22)16(24)26-12-6-11(21)18(2,3)13-15(23)27-17(25)20(10,12)13/h9-15,21-23H,1,4-7H2,2-3H3/t9-,10-,11+,12+,13-,14-,15-,19+,20+/m1/s1 378.17 BXGC0031894 Phenethyl Cinnamate C17H16O2 MJQVZIANGRDJBT-VAWYXSNFSA-N O=C(/C=C/c1ccccc1)OCCc1ccccc1 InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+ 2-phenylethyl (E)-3-phenylprop-2-enoate 252.12 5369459 50362834 CHEMBL493921 BXGC0031895 Quadranoside II C36H58O11 YCWVOSKURXIKHC-LMAUHAKTSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]3[C@@H]3[C@](CC2)(C)[C@]2(C)C[C@@H](O)[C@@H]4[C@]([C@H]2CC3)(C)C[C@H]([C@@H]([C@@]4(C)CO)O)O)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-17(2)18-9-10-36(31(45)47-30-27(43)26(42)25(41)22(15-37)46-30)12-11-34(5)19(24(18)36)7-8-23-32(3)13-21(40)29(44)33(4,16-38)28(32)20(39)14-35(23,34)6/h18-30,37-44H,1,7-16H2,2-6H3/t18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28+,29-,30-,32+ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7R,7aR,8R,9R,10R,11aR,11bR,13aR,13bR)-7,9,10-trihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclo 666.4 10394671 CHEMBL502086 BXGC0031896 2,3-DICHLOROANILINE C6H5Cl2N BRPSAOUFIJSKOT-UHFFFAOYSA-N Clc1c(N)cccc1Cl InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2 2,3-dichloroaniline 160.98 11844 CHEMBL1889723 BXGC0031897 Kaurane deriv. C20H32O3 ACIODAKBJVREKJ-KSLKBLKXSA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(C=O)CCC1)C InChI=1S/C20H32O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h12,14-16,22-23H,3-11,13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20-/m1/s1 320.24 3001696 CHEMBL522636 BXGC0031898 4-(Hydroxyacetyl)-5-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]benzene-1,3-diol C18H24O5 WZBHGSCBQIAXHJ-NTUHNPAUSA-N OCC(=O)c1c(OC/C=C(/CCC=C(C)C)\C)cc(cc1O)O InChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-17-10-14(20)9-15(21)18(17)16(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3/b13-7+ 1-[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,6-dihydroxyphenyl]-2-hydroxyethanone 320.16 24761036 CHEMBL255248 BXGC0031899 2',5'-DIHYDROXYACETOPHENONE C8H8O3 WLDWSGZHNBANIO-UHFFFAOYSA-N Oc1ccc(c(c1)C(=O)C)O InChI=1S/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H3 1-(2,5-dihydroxyphenyl)ethanone 152.05 10279 CHEMBL2348532 BXGC0031900 n.a C24H34O8 CINGAFSERHAIKI-BNTICVSBSA-N CC(=O)O[C@H]1C(=O)[C@@]2(C)C/C(=C/[C@@H]([C@H]3C(C1=C(C)[C@@H](O)C3)(C)C)O)/[C@H](C[C@@H]2OC(=O)C)O InChI=1S/C24H34O8/c1-11-16(27)8-15-18(29)7-14-10-24(6,19(9-17(14)28)31-12(2)25)22(30)21(32-13(3)26)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7-/t15-,16-,17-,18-,19-,21+,24-/m0/s1 450.23 BXGC0031901 Hirtellin B C82H56O52 UOUAIWRZGXIRCC-QHNYOMBNSA-N O=C1O[C@H]2[C@@H](O[C@H]3[C@H]([C@@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(Oc3c1cc(Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O[C@H]4[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC4)cc(c(c1O)O)O InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)95)71(111)129-67-65-41(15-121-75(115)21-9-34(90)51(99)57(105)43(21)45-23(77(117)127-65)11-36(92)53(101)59(45)107)125-81(133-73(113)19-5-31(87)49(97)32(88)6-19)69(67)131-79(119)25-13-38(94)55(103)61(109)63(25)12 1872.17 16133926 CHEMBL1077254 BXGC0031902 n.a C19H26O2 WCOGCXNOODOZBU-HNKCEKSGSA-N O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@H]2CC[C@H]2[C@@H]3CC=C2C(=O)C)C1 InChI=1S/C19H26O2/c1-11(20)14-6-7-19-16(14)8-9-17-15-5-3-13(21)10-12(15)2-4-18(17)19/h2,6,13,15-19,21H,3-5,7-10H2,1H3/t13-,15+,16+,17-,18-,19-/m0/s1 286.19 BXGC0031903 (1R,3aR,5aR,5bR,7aR,9R,11aS,11bR,12R,13aR,13bR)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,12-diol C30H50O2 CTSXUIWIOTUWDC-CGRFPGENSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1 442.38 122179224 CHEMBL3581952 BXGC0031904 Capsianoside III C50H84O26 AKJRMUURRHAKDT-VYLSVUCZSA-N OC[C@H]1O[C@@H](OC/C(=C\CC/C(=C/CC/C(=C/CC[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)(C=C)C)/C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C50H84O26/c1-7-50(6,76-49-44(39(63)33(57)28(19-53)72-49)75-46-41(65)36(60)31(55)26(17-51)70-46)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)20-67-48-43(38(62)32(56)27(18-52)71-48)74-47-42(66)37(61)34(58)29(73-47)21-68-45-40(64)35(59)30(54)25(5)69-45/h (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[(2Z,6E,10E,14S)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetr 1100.53 14610548 BXGC0031905 Chrysanthemoyl chloride C10H15ClO VNTCVNLNEOVBEE-UHFFFAOYSA-N CC(=CC1C(C1(C)C)C(=O)Cl)C InChI=1S/C10H15ClO/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carbonyl chloride 186.08 26620 BXGC0031906 13-Hydroxygermacrone C15H22O2 OYONKNQJEXRUQZ-AMEYMCPOSA-N OC/C(=C\1/C/C=C(\C)/CC/C=C(/CC1=O)\C)/C InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6+,14-13- (3E,7E,10Z)-10-(1-hydroxypropan-2-ylidene)-3,7-dimethylcyclodeca-3,7-dien-1-one 234.16 46173921 BXGC0031907 Gomisin T-ol C23H30O7 LZUYISWUVHJQPR-MYODQAERSA-N COc1cc2C[C@](C)(O)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c(c(c3)O)OC InChI=1S/C23H30O7/c1-12-8-13-9-15(24)19(27-4)21(29-6)17(13)18-14(11-23(12,2)25)10-16(26-3)20(28-5)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23-/m0/s1 418.2 5317812 CHEMBL2386336 BXGC0031908 Lypressin C46H65N13O12S2 BJFIDCADFRDPIO-ZCCHBGLBSA-N NCCCCC(C(=NCC(=N)O)O)N=C([C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=N[C@@H](Cc2ccc(cc2)O)C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N1)O)CC(=N)O)O)CCC(=N)O)O)Cc1ccccc1)O)O)O InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8 (2S)-N-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-c 1055.43 53477739 BXGC0031909 n.a C29H48O GWOJEBBIUBQRCS-QWKNFYBPSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@]13[C@@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C InChI=1S/C29H48O/c1-18(2)19(3)7-8-20(4)22-9-11-24-25-12-10-23-21(5)26(30)13-14-28(23)17-29(25,28)16-15-27(22,24)6/h18,20-26,30H,3,7-17H2,1-2,4-6H3/t20-,21+,22-,23+,24-,25-,26+,27-,28-,29+/m1/s1 412.37 BXGC0031910 Allylmercapturic Acid C8H13NO3S LKRAEHUDIUJBSF-SSDOTTSWSA-N CC(=N[C@@H](C(=O)O)CSCC=C)O InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m1/s1 (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid 203.06 10465488 BXGC0031911 Isobutyrylmallotochromene C26H30O8 BYAZINICHUCWIL-UHFFFAOYSA-N COc1c(Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)C(C)C)(C)C)c(O)c(c(c1C)O)C(=O)C InChI=1S/C26H30O8/c1-11(2)19(28)18-22(31)15(21(30)14-8-9-26(5,6)34-25(14)18)10-16-23(32)17(13(4)27)20(29)12(3)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3 1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-2-methylpropan-1-one 470.19 189453 CHEMBL470674 BXGC0031912 Oxytroflavoside F C28H32O15 BLZNTUOAYPULPN-XGQCAVDUSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-10-18(32)21(35)23(37)27(39-10)43-26-22(36)19(33)16(9-29)41-28(26)42-25-20(34)17-14(31)7-13(38-2)8-15(17)40-24(25)11-3-5-12(30)6-4-11/h3-8,10,16,18-19,21-23,26-33,35-37H,9H2,1-2H3/t10-,16+,18-,19-,21+,22-,23+,26+,27-,28-/m0/s1 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 608.17 60200223 CHEMBL2071422 BXGC0031913 3,4,5-Trimethoxycinnamyl alcohol C12H16O4 HZDDMDAKGIRCPP-SNAWJCMRSA-N OC/C=C/c1cc(OC)c(c(c1)OC)OC InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4+ (E)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol 224.1 6436306 BXGC0031914 Blestritin B C30H30O6 ROSXPHYAKOCSLI-UHFFFAOYSA-N COc1cc(O)c(c(c1Cc1ccc(cc1)O)CCc1ccc(c(c1)OC)O)Cc1ccc(cc1)O InChI=1S/C30H30O6/c1-35-29-18-28(34)25(15-19-3-9-22(31)10-4-19)24(26(29)16-20-5-11-23(32)12-6-20)13-7-21-8-14-27(33)30(17-21)36-2/h3-6,8-12,14,17-18,31-34H,7,13,15-16H2,1-2H3 3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol 486.2 101845672 BXGC0031915 7-Methoxydeoxymorellin C34H40O7 USLTUZOWPRBQKK-CKBKNJJASA-N CO[C@@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)CC=C(C)C)(C)C)c(CC=C(C)C)c1c(c4O)C=CC(O1)(C)C InChI=1S/C34H40O7/c1-18(2)10-11-21-27-20(13-14-30(5,6)39-27)25(35)24-26(36)22-16-32(38-9)17-23-31(7,8)41-33(29(32)37,15-12-19(3)4)34(22,23)40-28(21)24/h10,12-14,16,23,35H,11,15,17H2,1-9H3/t23-,32-,33-,34+/m0/s1 560.28 70697915 BXGC0031916 Fetidine C40H46N2O8 IBHSRCBKJMEBQB-VMPREFPWSA-N COc1cc2c(cc1Oc1c(ccc(c1OC)OC)C[C@@H]1N(C)CCc3c1cc(OC)c(c3)OC)C[C@H]1c3c2c(O)c(OC)cc3CCN1C InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/t28-,29-/m0/s1 (6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol 682.33 442233 BXGC0031917 Salprionin C20H24O3 WIXCPTLCMKUWBG-KBXCAEBGSA-N Cc1ccc2c3c1[C@@H]1OC(C[C@@H]1Oc3c(c(c2)C(C)C)O)(C)C InChI=1S/C20H24O3/c1-10(2)13-8-12-7-6-11(3)15-16(12)19(17(13)21)22-14-9-20(4,5)23-18(14)15/h6-8,10,14,18,21H,9H2,1-5H3/t14-,18+/m0/s1 312.17 10757494 BXGC0031918 Arillanin C C23H32O15 DJBWDHVUJCXYBH-TYZHDAFVSA-N OC[C@@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)27)3-4-15(26)35-8-14-17(28)19(30)20(31)22(36-14)38-23(9-25)21(32)18(29)13(7-24)37-23/h3-6,13-14,17-22,24-25,27-32H,7-9H2,1-2H3/b4-3+/t13-,14+,17+,18+,19-,20+,21-,22+,23-/m0/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 548.17 11972419 BXGC0031919 [(1S)-1,4aalpha,5,6,7,7aalpha-Hexahydro-6alpha-hydroxy-7alpha-(hydroxymethyl)-1-(isovaleryloxy)cyclopenta[c]pyran-4-yl]methyl 2-O-acetyl-beta-D-glucopyranoside C23H36O12 VQANSJBWIGQANR-XQHAHDGLSA-N OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)C)O)O)OC(=O)CC(C)C InChI=1S/C23H36O12/c1-10(2)4-17(28)35-22-18-13(5-15(27)14(18)6-24)12(8-31-22)9-32-23-21(33-11(3)26)20(30)19(29)16(7-25)34-23/h8,10,13-16,18-25,27,29-30H,4-7,9H2,1-3H3/t13-,14+,15+,16-,18+,19-,20+,21-,22+,23-/m1/s1 [(1S,4aS,6S,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate 504.22 14109595 BXGC0031920 sinulariolide C20H30O4 FONRUOAYELOHDC-LBBLXOBRSA-N C/C/1=C\CC[C@]2(C)O[C@H]2C[C@H]2CC[C@@]([C@@H](CC1)O)(C)OC(=O)C2=C InChI=1S/C20H30O4/c1-13-6-5-10-20(4)17(23-20)12-15-9-11-19(3,16(21)8-7-13)24-18(22)14(15)2/h6,15-17,21H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16-,17+,19-,20+/m1/s1 334.21 6440916 BXGC0031921 Rubiawallin A C16H12O5 BPNMEZKFWZNCLT-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)OC InChI=1S/C16H12O5/c1-20-8-3-4-9-11(7-8)14(17)10-5-6-12(21-2)16(19)13(10)15(9)18/h3-7,19H,1-2H3 1-hydroxy-2,6-dimethoxyanthracene-9,10-dione 284.07 85951330 BXGC0031922 n.a C15H13ClO2 HMOUISDJRBMADQ-QOWGNGAJSA-N C/C=C/C#CC#CC#C/C=C/[C@@H](COC(=O)C)Cl InChI=1S/C15H13ClO2/c1-3-4-5-6-7-8-9-10-11-12-15(16)13-18-14(2)17/h3-4,11-12,15H,13H2,1-2H3/b4-3+,12-11+/t15-/m0/s1 260.06 BXGC0031923 n.a C82H52O52 BMTRLZLCNOUQLK-RAMHXACQSA-N Oc1cc(C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@H]3[C@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)cc(O)c(c4O)O)O)O)c(c(c1O)O)Oc1cc2C(=O)O[C@H]3[C@H](COC(=O)c4c(c2c(c1O)O)c(O)c(c(c4)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@H]3[C@H]3OC(= InChI=1S/C82H52O52/c83-19-1-11-29(50(98)42(19)90)31-13(3-21(85)44(92)52(31)100)75(116)129-67-28(10-124-73(11)114)127-82(71-70(67)131-76(117)14-4-22(86)45(93)53(101)32(14)33-15(77(118)133-71)5-23(87)46(94)54(33)102)134-79(120)18-7-25(89)48(96)64(112)65(18) 1868.14 BXGC0031924 n.a C57H92O27 KTJKWYUFGLRKCN-DCTHAXGPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@](C)(O)/C(=C/C[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)/O4)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C InChI=1S/C57H92O27/c1-21(20-74-50-42(69)39(66)35(62)30(17-58)79-50)7-10-33-57(6,73)49-29(78-33)16-28-26-9-8-24-15-25(11-13-55(24,4)27(26)12-14-56(28,49)5)77-54-48(84-51-43(70)38(65)34(61)22(2)75-51)47(37(64)32(19-60)81-54)83-52-45(72)41(68)46(23(3)76-52)8 1208.58 BXGC0031925 n.a C17H16O4S RYITUELVDVMRLK-ZRIVGHHVSA-N OCC/C=C/C=C/[C@@H]1OC(=O)C(=C2C1=c1sc(cc1=C2)C)O InChI=1S/C17H16O4S/c1-10-8-11-9-12-14(16(11)22-10)13(21-17(20)15(12)19)6-4-2-3-5-7-18/h2-4,6,8-9,13,18-19H,5,7H2,1H3/b3-2+,6-4+/t13-/m0/s1 316.08 BXGC0031926 7-Epi-Isogarcinol C38H50O6 KXTNVBQRLRYVCO-PFACJMQPSA-N CC(=CC[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m0/s1 602.36 25242772 CHEMBL2087611 BXGC0031927 (2S,3S)-3,3',4',5,7-Pentahydroxy Flavanonol C15H12O7 CXQWRCVTCMQVQX-CABCVRRESA-N Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](C(=O)c2c(c1)O)O InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 712316 DH2 CHEMBL209462 BXGC0031928 Q63391926 C10H16O2 ATQPZCOAQSYTPR-JTQLQIEISA-N C=C[C@@]1(C)CCC(=O)C(O1)(C)C InChI=1S/C10H16O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5H,1,6-7H2,2-4H3/t10-/m0/s1 (6R)-6-ethenyl-2,2,6-trimethyloxan-3-one 168.12 101607907 BXGC0031929 n.a C29H32O10 NWMHBMQWRKWPLK-MCKRWCFXSA-N COC(=O)[C@@]12OC[C@]34[C@@H]2[C@@H](OC(=O)c2ccccc2)C(=O)C[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C29H32O10/c1-13-16-9-15-10-17(30)21(39-25(35)14-7-5-4-6-8-14)23-28(15)12-38-29(23,26(36)37-3)24(34)20(33)22(28)27(16,2)11-18(31)19(13)32/h4-8,15-16,20-24,32-34H,9-12H2,1-3H3/t15-,16-,20+,21-,22+,23-,24-,27-,28+,29-/m0/s1 540.2 BXGC0031930 Menthadienyl acetate C12H18O2 BCTDJPZNMXPMIA-LBPRGKRZSA-N CC(=O)OCC(=C)[C@@H]1CCC(=CC1)C InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,12H,2,5-8H2,1,3H3/t12-/m0/s1 2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate 194.13 11333027 BXGC0031931 n.a C15H26O2 BWQLMOGBKVQMOL-QDPHKQGLSA-N OC/C(=C\CCC(=C)[C@@H]1CC[C@](CC1)(C)O)/C InChI=1S/C15H26O2/c1-12(11-16)5-4-6-13(2)14-7-9-15(3,17)10-8-14/h5,14,16-17H,2,4,6-11H2,1,3H3/b12-5-/t14-,15+ 238.19 CHEMBL456730 BXGC0031932 5alpha-Hydroxytriptonide C20H22O7 SVWZPKRMGJFEFO-COQXYOOISA-N O=C1OCC2=C1CC[C@]1([C@@]2(O)C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1(C3=O)C(C)C)O2)C InChI=1S/C20H22O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,23H,4-7H2,1-3H3/t11-,12-,13-,16-,17+,18-,19+,20+/m0/s1 374.14 10384773 85129 CHEMBL3358843 BXGC0031933 (2S)-1-isothiocyanato-2-methylbutane C6H11NS MKWQGOSIKKPMLW-LURJTMIESA-N C[C@@H](CC)CN=C=S InChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3/t6-/m0/s1 (2S)-1-isothiocyanato-2-methylbutane 129.06 7005082 BXGC0031934 (2'R)-4'-hydroxyemoroidocarpan C21H18O6 KSESTLPJESZHFG-ZSDSOXJFSA-N OCC(=C)[C@H]1Cc2c(O1)cc1c(c2)[C@@H]2Oc3c([C@@H]2CO1)cc1c(c3)OCO1 InChI=1S/C21H18O6/c1-10(7-22)15-3-11-2-13-17(5-16(11)26-15)23-8-14-12-4-19-20(25-9-24-19)6-18(12)27-21(13)14/h2,4-6,14-15,21-22H,1,3,7-9H2/t14-,15+,21-/m0/s1 366.11 46939793 CHEMBL1224756 BXGC0031935 n.a C30H46O5 WLCHQSHZHFLMJH-GAVPBTRYSA-N CC(=C)[C@@H]1CC[C@]2(C1C1CCC3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)[C@@H](C(=O)O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18?,19?,20?,21?,22+,23-,27+,28+,29-,30-/m0/s1 486.33 10096940 BXGC0031936 n.a C45H72O16 LEXYZULQYUZKOY-KOCGNUEFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5C[C@H]5[C@@H]4[C@H](C)[C@]4(O5)CC[C@H](CO4)C)C)C3)C)O[C@H]([C@@H]([C@H]2O)O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(34(50)32(48)22(4)56-42)60-41-37(53)35(51)38(29(17-46)58-41)59-40-36(52)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 BXGC0031937 n.a C24H26O5 PMWJAQJSCCRVAO-UHFFFAOYSA-N CC(=CCc1c(C)c(CC=C(C)C)c(c2c1oc1c(O)ccc(c1c2=O)O)O)C InChI=1S/C24H26O5/c1-12(2)6-8-15-14(5)16(9-7-13(3)4)23-20(21(15)27)22(28)19-17(25)10-11-18(26)24(19)29-23/h6-7,10-11,25-27H,8-9H2,1-5H3 394.18 BXGC0031938 n.a C21H32O8 PMGQCIZHFNQTAO-RIGSANDYSA-N OC[C@H]1O[C@@H](OC/C=C(/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)\C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+/t15-,16-,17-,18+,19-,21-/m1/s1 412.21 BXGC0031939 Kaempferol-7-O-neohesperidoside C27H30O15 ZEJXENDZTYVXDP-PFSRXUBLSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)C([C@@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20-,21+,23?,25?,26-,27+/m0/s1 7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 24211972 BXGC0031940 2,6,11-TRIMETHYLDODECANE C15H32 FONXOARHSFUBAN-UHFFFAOYSA-N CC(CCCC(C)C)CCCCC(C)C InChI=1S/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3 2,6,11-trimethyldodecane 212.25 35768 BXGC0031941 Daturametelin C C29H40O5 IJXBMSZEDRDWOR-FHTCHLKZSA-N COCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)CO InChI=1S/C29H40O5/c1-17-14-25(34-27(32)21(17)16-33-4)20(15-30)23-11-10-22-19-9-8-18-6-5-7-26(31)29(18,3)24(19)12-13-28(22,23)2/h5,7-8,19-20,22-25,30H,6,9-16H2,1-4H3/t19-,20-,22-,23+,24-,25+,28-,29-/m0/s1 (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(methoxymethyl)-4-methyl-2,3-dihydropyran-6-one 468.29 11762427 BXGC0031942 Cordoin C20H20O3 DGUGLZYULGVSIZ-DHZHZOJOSA-N CC(=CCOc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1)C InChI=1S/C20H20O3/c1-15(2)12-13-23-17-9-10-18(20(22)14-17)19(21)11-8-16-6-4-3-5-7-16/h3-12,14,22H,13H2,1-2H3/b11-8+ (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one 308.14 5961410 29137 CHEMBL450771 BXGC0031943 n.a C11H12O2 VMCZMVDAZBWPGJ-IGLBNKAOSA-N CC#C/C=C/1\C=C[C@]2(O1)CCCO2 InChI=1S/C11H12O2/c1-2-3-5-10-6-8-11(13-10)7-4-9-12-11/h5-6,8H,4,7,9H2,1H3/b10-5+/t11-/m1/s1 176.08 BXGC0031944 ANTIQUOL B C31H52O GGZKGYNMLKSNIH-VHOPJRGESA-N CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C)C InChI=1S/C31H52O/c1-21(2)11-10-12-22(3)23-15-17-30(8)25-14-13-24-27(4,5)26(32)16-18-29(24,7)31(25,9)20-19-28(23,30)6/h11,13,22-23,25-26,32H,10,12,14-20H2,1-9H3/t22-,23+,25-,26+,28+,29+,30-,31-/m1/s1 (3S,8R,9R,10R,13S,14R,17S)-4,4,9,10,13,14-hexamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,7,8,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol 440.4 44584150 CHEMBL464989 BXGC0031945 n.a C30H46O5 VWJSNOPYPVUARG-BPNNXIAFSA-N COC(=O)[C@@]12CC[C@H]([C@@]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)C[C@@H](O)[C@@H]1[C@]3(C)CC[C@@H](C1=C)O)(C)O)C InChI=1S/C30H46O5/c1-17-10-13-30(25(33)35-7)15-14-27(4)19(24(30)29(17,6)34)8-9-22-26(3)12-11-20(31)18(2)23(26)21(32)16-28(22,27)5/h8,17,20-24,31-32,34H,2,9-16H2,1,3-7H3/t17-,20+,21-,22-,23-,24-,26-,27-,28-,29-,30+/m1/s1 methyl (1R,2R,4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 486.33 14355560 BXGC0031946 6-O-Feruloylglucose C16H20O9 LVNFIOGAAUPIPC-BJGSYIFTSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)17)3-5-12(18)24-7-11-13(19)14(20)15(21)16(22)25-11/h2-6,11,13-17,19-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 356.11 101345697 BXGC0031947 laurenquinone B C22H18O7 YELMGJGNPKYOJB-UHFFFAOYSA-N COC(=O)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)cc2c(c1O)C=CC(O2)(C)C InChI=1S/C22H18O7/c1-9-7-11-16(19(25)14(9)21(27)28-4)20(26)15-12(17(11)23)8-13-10(18(15)24)5-6-22(2,3)29-13/h5-8,24-25H,1-4H3 methyl 5,7-dihydroxy-2,2,9-trimethyl-6,11-dioxonaphtho[3,2-g]chromene-8-carboxylate 394.11 24750385 BXGC0031948 Quercetin 3-rutinoside-4'-glucoside C33H40O21 VLWGTVNAOQPEJO-XVKXQEIQSA-N OCC1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2OC(CO[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)[C@H](C(C2O)O)O)O)C(C([C@@H]1O)O)O InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-11(35)6-15(18)50-29(30)10-2-3-14(12(36)4-10)51-32-27(46)24(43)20(39)16(7-34)52-32/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9?,16?,17?,19-,2 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 772.21 44259179 BXGC0031949 3-methoxybenzoic acid C8H8O3 XHQZJYCNDZAGLW-UHFFFAOYSA-N COc1cccc(c1)C(=O)O InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) 3-methoxybenzoic acid 152.05 11461 OVM 50405321 CHEMBL22425 BXGC0031950 n.a C29H48O IPSNECHFUWFORB-AWFZETLFSA-N O=CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@H](C)C(=C)CC2)C)C)C(C)C InChI=1S/C29H48O/c1-19(2)22-12-14-29(8)24(27(22,6)17-18-30)10-9-23-25-21(4)20(3)11-13-26(25,5)15-16-28(23,29)7/h18-19,21-25H,3,9-17H2,1-2,4-8H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1 412.37 BXGC0031951 Aristolochic D C17H11NO8 PADIFGYTAXNCRK-UHFFFAOYSA-N COc1cc(O)cc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21) 10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 357.05 161218 50306860 CHEMBL604748 BXGC0031952 n.a C22H36O5 QQACSPRYRQAXGF-HTKHZWTPSA-N OC[C@]1(COC(O1)(C)C)[C@@H]1CC[C@@H]2C(=CC[C@H]3[C@H]2CC[C@H]([C@]3(C)CO)O)C1 InChI=1S/C22H36O5/c1-20(2)26-13-22(12-24,27-20)15-5-6-16-14(10-15)4-8-18-17(16)7-9-19(25)21(18,3)11-23/h4,15-19,23-25H,5-13H2,1-3H3/t15-,16-,17+,18+,19-,21-,22+/m1/s1 380.26 BXGC0031953 Javoricin C35H64O7 DRFBUADSYRWIKE-CGWDHHCXSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(36)18-15-12-11-13-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 (2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 596.47 10326193 CHEMBL451359 BXGC0031954 SAKURANIN C22H24O10 NEPMMBQHELYZIW-YMTXFHFDSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)C[C@H](O3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 (2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 448.14 73607 CHEMBL495847 BXGC0031955 Sabinyl acetate C12H18O2 PBWRFXQNNGSAQG-GLXQMMQGSA-N CC(=O)O[C@H]1C[C@@]2(C(C1=C)C2)C(C)C InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10?,11-,12+/m0/s1 [(1R,3S)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] acetate 194.13 6430313 BXGC0031956 7-O-galloyl-D-sedoheptulose C14H18O11 FECIIGWIXFGAPK-JHEVNIALSA-N OCC(=O)[C@H]([C@@H]([C@@H]([C@@H](COC(=O)c1cc(O)c(c(c1)O)O)O)O)O)O InChI=1S/C14H18O11/c15-3-8(18)11(21)13(23)12(22)9(19)4-25-14(24)5-1-6(16)10(20)7(17)2-5/h1-2,9,11-13,15-17,19-23H,3-4H2/t9-,11-,12-,13+/m1/s1 [(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] 3,4,5-trihydroxybenzoate 362.08 42636959 BXGC0031957 Lithospermidin A C21H24O7 TUMGOWVNVIUJQW-CMDGGOBGSA-N CCC(C(=O)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)/C=C/C(O)(C)C)C InChI=1S/C21H24O7/c1-5-11(2)20(26)28-16(8-9-21(3,4)27)12-10-15(24)17-13(22)6-7-14(23)18(17)19(12)25/h6-11,16,22-23,27H,5H2,1-4H3/b9-8+ [(E)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-hydroxy-4-methylpent-2-enyl] 2-methylbutanoate 388.15 5319056 BXGC0031958 n.a C42H62O16 IPBGQSWRSQPGCF-VVWHIGAQSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@]1([C@@H]2C=CC2=C3[C@](CC[C@@]12C)(C)CC[C@@](C3)(C)C(=O)O)C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H, 822.4 BXGC0031959 n.a C20H26O9 CYSMUZXOFOZYHN-SYZJHQASSA-N CO[C@@H]1[C@@H]2OC(=O)[C@@H]([C@]2(O)C(=C)C)[C@]2([C@]1(C)[C@@]1(C[C@@H](C(=O)O1)[C@H](O)C)[C@H]1[C@@H]2O1)O InChI=1S/C20H26O9/c1-7(2)19(24)10-16(23)28-13(19)11(26-5)17(4)18(12-14(27-12)20(10,17)25)6-9(8(3)21)15(22)29-18/h8-14,21,24-25H,1,6H2,2-5H3/t8-,9-,10+,11-,12-,13+,14+,17+,18-,19-,20+/m1/s1 410.16 BXGC0031960 PulsatillasaponinD C47H76O17 XFCSYQCYIKSNBB-WZGBEVHGSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-21(2)23-10-15-47(42(57)58)17-16-45(6)24(30(23)47)8-9-28-43(4)13-12-29(44(5,20-49)27(43)11-14-46(28,45)7)63-41-38(64-39-36(55)34(53)31(50)22(3)60-39)33(52)26(19-59-41)62-40-37(56)35(54)32(51)25(18-48)61-40/h22-41,48-56H,1,8-20H2,2-7H3 (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-9-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,11a-tetramethyl 912.51 11535283 CHEMBL504309 BXGC0031961 acetylicariin C35H42O15 XJZJMIAIABVNFV-OBTUXVMGSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(ccc2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)C)O)O InChI=1S/C35H42O15/c1-15(2)6-11-20-22(47-35-33(46-17(4)37)28(42)26(40)23(14-36)48-35)13-12-21-25(39)32(50-34-29(43)27(41)24(38)16(3)45-34)30(49-31(20)21)18-7-9-19(44-5)10-8-18/h6-10,12-13,16,23-24,26-29,33-36,38,40-43H,11,14H2,1-5H3/t16-,23+,24-,26+,27+,2 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-3-yl] acetate 702.25 101396841 BXGC0031962 n.a C23H28O7 QEOWRXLNUTZUNG-OALUTQOASA-N OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)OC)COC(=O)C)Cc1ccc2c(c1)OCO2 InChI=1S/C23H28O7/c1-15(25)28-13-19(9-17-4-6-20(26-2)22(10-17)27-3)18(12-24)8-16-5-7-21-23(11-16)30-14-29-21/h4-7,10-11,18-19,24H,8-9,12-14H2,1-3H3/t18-,19-/m0/s1 416.18 BXGC0031963 n.a C20H29NO11S BWBSZZRVNVHIOF-RESSWMSFSA-N OC[C@H]1O[C@H](OC(=NCc2ccc(cc2)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)S)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H29NO11S/c1-8-12(23)14(25)16(27)18(29-8)30-10-4-2-9(3-5-10)6-21-20(33)32-19-17(28)15(26)13(24)11(7-22)31-19/h2-5,8,11-19,22-28H,6-7H2,1H3,(H,21,33)/t8-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1 O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate 491.15 11431835 BXGC0031964 Costuslactone C15H24O2 IICZMVCRWGAHJB-UHFFFAOYSA-N CC1C(=O)OC2C1CCC(C1C2C(C)CC1)C InChI=1S/C15H24O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h8-14H,4-7H2,1-3H3 3,6,9-trimethyl-3a,4,5,6,6a,7,8,9,9a,9b-decahydro-3H-azuleno[4,5-b]furan-2-one 236.18 5316109 BXGC0031965 n.a C27H30O11 IYCPMVXIUPYNHI-NVOSNEJBSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27+/m1/s1 530.18 BXGC0031966 n.a C20H30O DGMLBUFPHHHQTA-PFSLXQJOSA-N CC([C@H]1CC[C@H]2C(=CC=C3[C@]2(C)C=C[C@@H](C3(C)C)O)C1)C InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,9-11,13-14,16,18,21H,6,8,12H2,1-5H3/t14-,16-,18-,20+/m0/s1 (2S,4aR,4bS,7S)-1,1,4a-trimethyl-7-propan-2-yl-2,4b,5,6,7,8-hexahydrophenanthren-2-ol 286.23 21142297 BXGC0031967 hydroxyhomoarginine C7H16N4O3 UFBPWFODSIJGPL-UHNVWZDZSA-N O[C@@H](C[C@@H](C(=O)O)N)CCNC(=N)N InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1 (2S,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid 204.12 441450 BXGC0031968 Bisabolenol D C15H26O ANUDPTAIJBXSOG-UHFFFAOYSA-N CC(C(CCC(C1C=CC(C=C1)C)C)O)C InChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11-16H,7,10H2,1-4H3 2-methyl-6-(4-methylcyclohexa-2,5-dien-1-yl)heptan-3-ol 222.2 101614240 BXGC0031969 Cellotriose C18H32O16 FYGDTMLNYKFZSV-PMNVVCTGSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17+,18+/m1/s1 (2S,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 5287808 BXGC0031970 n.a C59H98O26 JJQXHJWMIOTRTI-DSUGAXISSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)C[C@H]2O[C@H]2OC[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O[C InChI=1S/C59H98O26/c1-24-35(65)40(70)44(74)49(77-24)84-48-43(73)39(69)30(21-62)80-53(48)85-47-42(72)38(68)29(20-61)79-52(47)81-33-12-13-56(5)31(57(33,6)23-63)11-14-59(8)32(56)10-9-25-26-17-54(2,3)18-34(55(26,4)15-16-58(25,59)7)82-51-46(36(66)27(64)22-76-5 1222.63 BXGC0031971 n.a C15H21BrO MHWOCCKVFMTBKE-DDTOSNHZSA-N C[C@@H]1C[C@@H](C([C@H]1c1ccc(cc1O)C)(C)C)Br InChI=1S/C15H21BrO/c1-9-5-6-11(12(17)7-9)14-10(2)8-13(16)15(14,3)4/h5-7,10,13-14,17H,8H2,1-4H3/t10-,13+,14-/m1/s1 296.08 BXGC0031972 alpha-curcumene C15H22 VMYXUZSZMNBRCN-UHFFFAOYSA-N CC(=CCCC(c1ccc(cc1)C)C)C InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3 1-methyl-4-(6-methylhept-5-en-2-yl)benzene 202.17 92139 CHEMBL4210821 BXGC0031973 Azadirachtin F C33H44O14 JBYMKLQRMUTCTE-KPIKNLNOSA-N COC(=O)[C@H]([C@H]1[C@@](C)([C@H](O)[C@H]2[C@@H]3[C@]1(C)[C@@H](O)C[C@H]([C@]3(CO2)C(=O)OC)OC(=O)/C(=C/C)/C)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@@H]1[C@]2(O)C=CO1)O InChI=1S/C33H44O14/c1-8-14(2)24(37)45-17-12-16(34)28(3)21(19(35)25(38)41-6)29(4,23(36)20-22(28)31(17,13-44-20)26(39)42-7)33-18-11-15(30(33,5)47-33)32(40)9-10-43-27(32)46-18/h8-10,15-23,27,34-36,40H,11-13H2,1-7H3/b14-8+/t15-,16+,17-,18+,19+,20-,21-,22-,23- 664.27 101607410 BXGC0031974 dimethylcrocetin C22H28O4 OXNHRKGZZFWUQZ-QORFUXSJSA-N COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)OC)\C)\C)/C)/C InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+ dimethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 356.2 5316132 BXGC0031975 3-Hydroxy-1,2-dimethoxydibenz[cd,f]indol-4(5H)-one C17H13NO4 LYAWRCUCLSFMNJ-UHFFFAOYSA-N COc1c(OC)c(O)c2c3c1c1ccccc1cc3N=C2O InChI=1S/C17H13NO4/c1-21-15-11-9-6-4-3-5-8(9)7-10-12(11)13(17(20)18-10)14(19)16(15)22-2/h3-7,19H,1-2H3,(H,18,20) 295.08 10447197 BXGC0031976 n.a C14H10S UXKZYARBTQKFQT-BUHFOSPRSA-N C=CC#CC#C/C=C(\C#CC#CC)/SC InChI=1S/C14H10S/c1-4-6-8-9-11-13-14(15-3)12-10-7-5-2/h4,13H,1H2,2-3H3/b14-13+ 210.05 BXGC0031977 n.a C32H54O5 DRZSQPSTLHMSBY-ZPTXCDMBSA-N CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@]1(O)C[C@H](CC2)OC(=O)C)C)[C@@H](CC[C@@H](C(C)C)C)C InChI=1S/C32H54O5/c1-19(2)20(3)9-10-21(4)26-11-12-27-25-17-29(37-23(6)34)32(35)18-24(36-22(5)33)13-16-31(32,8)28(25)14-15-30(26,27)7/h19-21,24-29,35H,9-18H2,1-8H3/t20-,21+,24-,25-,26+,27-,28-,29+,30+,31+,32-/m0/s1 518.4 BXGC0031978 (3R,9R)-3,9-Diamino-1,7-diazacyclododecane-2,8-dione C10H20N4O2 NWDFWCXKIDTJBA-HTQZYQBOSA-N OC1=NCCC[C@@H](N)C(=NCCC[C@H]1N)O InChI=1S/C10H20N4O2/c11-7-3-1-5-13-10(16)8(12)4-2-6-14-9(7)15/h7-8H,1-6,11-12H2,(H,13,16)(H,14,15)/t7-,8-/m1/s1 (3R,9R)-3,9-diamino-1,7-diazacyclododecane-2,8-dione 228.16 101477400 BXGC0031979 gentamicin A C18H36N4O10 LKKVGKXCMYHKSL-OWLCRXJJSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)NC)O)N)[C@@H]([C@H]([C@@H]1O)O)N InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7-,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol 468.24 12810390 BXGC0031980 6-Deoxycatalpol C15H22O9 DHSHYQJABUIJDG-HXHBHVAVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2C3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c16-4-7-10(18)11(19)12(20)14(22-7)23-13-9-6(1-2-21-13)3-8-15(9,5-17)24-8/h1-2,6-14,16-20H,3-5H2/t6-,7+,8-,9+,10+,11-,12+,13-,14-,15-/m0/s1 (2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6aS)-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[4,5]cyclopenta[2,4-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 346.13 14729927 BXGC0031981 5-Methoxy-6,7-Methylenedioxycoumarin C11H8O5 JMFRFNCBVYLQJY-UHFFFAOYSA-N COc1c2OCOc2cc2c1ccc(=O)o2 InChI=1S/C11H8O5/c1-13-10-6-2-3-9(12)16-7(6)4-8-11(10)15-5-14-8/h2-4H,5H2,1H3 9-methoxy-[1,3]dioxolo[4,5-g]chromen-6-one 220.04 11310556 CHEMBL596222 BXGC0031982 n.a C22H28O9 FPVYXQIHBCMREG-OVASFXTKSA-N O=C(O[C@@H]1C[C@H](C)C(=O)CC[C@]2([C@@H]([C@H]3C1=C(COC(=O)C)C(=O)O3)O2)C)CC=C(O)C InChI=1S/C22H28O9/c1-11-9-16(29-17(26)6-5-12(2)23)18-14(10-28-13(3)24)21(27)30-19(18)20-22(4,31-20)8-7-15(11)25/h5,11,16,19-20,23H,6-10H2,1-4H3/t11-,16+,19+,20+,22-/m0/s1 436.17 BXGC0031983 14-epi-15-O-Methylneovibsanin F C26H38O5 GTMBXTBPXJSKGF-XJJIBYQESA-N COC([C@H]1CC[C@]2(C[C@@H]1C1=C([C@@H]2/C=C/OC(=O)C=C(C)C)[C@@H](OC1)CC(=O)C)C)(C)C InChI=1S/C26H38O5/c1-16(2)12-23(28)30-11-9-21-24-19(15-31-22(24)13-17(3)27)18-14-26(21,6)10-8-20(18)25(4,5)29-7/h9,11-12,18,20-22H,8,10,13-15H2,1-7H3/b11-9+/t18-,20+,21+,22+,26+/m1/s1 430.27 11166314 BXGC0031984 Macaflavanone C C30H34O6 URMUEILYNQBSDZ-QCDSWUKFSA-N CC(=CCC[C@@]1(C)C=Cc2c(O1)c(O)ccc2[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C InChI=1S/C30H34O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-12,14-15,25,31-32,34H,6,9,13,16H2,1-5H3/t25-,30-/m0/s1 (2S)-5,7-dihydroxy-2-[(2S)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 490.24 25155069 CHEMBL572684 BXGC0031985 Gentiopicroside C16H20O9 DUAGQYUORDTXOR-WHBIUUCDSA-N C=C[C@@H]1[C@H](OC=C2C1=CCOC2=O)OC1OC(CO)C(C(C1O)O)O InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10?,11?,12?,13?,15+,16?/m0/s1 (3R,4S)-4-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one 356.11 11969636 BXGC0031986 Specnuezhenide C31H42O17 STKUCSFEBXPTAY-MDWVBTDVSA-N OC[C@H]1O[C@@H](OC2OC=C(C(/C/2=C\C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+, methyl (5E)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 686.24 11505759 BXGC0031987 coreopsin C21H22O10 QMVODIKHHIRSGI-RWGOFXMDSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/b5-1+/t17-,18-,19+,20-,21-/m1/s1 (E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 434.12 12303943 BXGC0031988 3beta-(alpha-L-Arabinopyranosyloxy)-23-hydroxyoleana-12-ene-28-oic acid 2-O-alpha-L-rhamnopyranosyl-6-O-(3-O-acetyl-beta-D-xylopyranosyl)-beta-D-glucopyranosyl ester C54H86O22 LUWOFQAXJZOSCK-FALDPJCHSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)OC(=O)C)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C54H86O22/c1-24-34(59)37(62)40(65)46(71-24)75-43-38(63)36(61)30(22-70-44-41(66)42(72-25(2)56)29(58)21-68-44)73-47(43)76-48(67)54-17-15-49(3,4)19-27(54)26-9-10-32-50(5)13-12-33(74-45-39(64)35(60)28(57)20-69-45)51(6,23-55)31(50)11-14-53(32,8)52(26, [(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2 1086.56 72945299 BXGC0031989 Ambrinol C13H22O GPVOTKFXWGURGP-WCQYABFASA-N C[C@@]1(O)CC[C@H]2C(=CCCC2(C)C)C1 InChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h5,11,14H,4,6-9H2,1-3H3/t11-,13+/m0/s1 (2R,4aR)-2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol 194.17 11593597 BXGC0031990 n.a C8H16O3 TWORTZAXDSRCIT-OCAPTIKFSA-N OCC[C@]1(O)CC[C@H](CC1)O InChI=1S/C8H16O3/c9-6-5-8(11)3-1-7(10)2-4-8/h7,9-11H,1-6H2/t7-,8+ 160.11 CHEMBL2003988 BXGC0031991 3-trimethylsilyloxypropyl hexadecanoate C22H46O3Si BJPLAFKYEWJJLS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCCCO[Si](C)(C)C InChI=1S/C22H46O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(23)24-20-18-21-25-26(2,3)4/h5-21H2,1-4H3 3-trimethylsilyloxypropyl hexadecanoate 386.32 545687 BXGC0031992 n.a C20H34O3 RCJNRKCNSIKNEE-PYPXVGBCSA-N C=C[C@](CC/C=C(/CCC[C@@H](C(=O)/C=C/C(O)(C)C)C)\C)(O)C InChI=1S/C20H34O3/c1-7-20(6,23)14-9-11-16(2)10-8-12-17(3)18(21)13-15-19(4,5)22/h7,11,13,15,17,22-23H,1,8-10,12,14H2,2-6H3/b15-13+,16-11+/t17-,20+/m0/s1 322.25 BXGC0031993 alstonamic acid C19H20N2O3 YWAOVZZOCSQMHP-KXBFYZLASA-N OC(=O)[C@@]12COCC=C3[C@@H]1CCN(C3)Cc1c2[nH]c2c1cccc2 InChI=1S/C19H20N2O3/c22-18(23)19-11-24-8-6-12-9-21(7-5-15(12)19)10-14-13-3-1-2-4-16(13)20-17(14)19/h1-4,6,15,20H,5,7-11H2,(H,22,23)/t15-,19-/m0/s1 324.15 14706144 CHEMBL470947 BXGC0031994 pyrrolezanthine C14H15NO3 KPSZYAMCIRWUTK-UHFFFAOYSA-N OCc1ccc(n1CCc1ccc(cc1)O)C=O InChI=1S/C14H15NO3/c16-9-12-3-4-13(10-17)15(12)8-7-11-1-5-14(18)6-2-11/h1-6,9,17-18H,7-8,10H2 5-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2-carbaldehyde 245.11 636825 CHEMBL3357678 BXGC0031995 Carbonylimidazole, polymer-bound C18H16N2O3 ITSBGWYKZOHJDB-UHFFFAOYSA-N O=C(n1ccnc1)OCc1ccc(cc1)OCc1ccccc1 InChI=1S/C18H16N2O3/c21-18(20-11-10-19-14-20)23-13-16-6-8-17(9-7-16)22-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2 (4-phenylmethoxyphenyl)methyl imidazole-1-carboxylate 308.12 3549392 BXGC0031996 isoobacunoic acid C26H32O8 HEKGWBIGPAUHQK-UGVRIGBXSA-N OC(=O)C[C@@H]1OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C InChI=1S/C26H32O8/c1-22(2)15-10-16(27)25(5)14(24(15,4)17(33-22)11-18(28)29)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-15,17,19-20H,6,8,10-11H2,1-5H3,(H,28,29)/t14-,15+,17+,19+,20-,23+,24-,25+,26-/m1/s1 472.21 20055680 BXGC0031997 NERVONIN G C26H38O9 DRJJWTMAGJAYQX-LBFLOJCHSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]23C[C@H](C(=C)[C@H]2O)C[C@@H]([C@H]3[C@]2([C@H]1C(C)(C)[C@H](C[C@@H]2OC(=O)C)O)C)O InChI=1S/C26H38O9/c1-11-15-8-16(30)20-25(7)18(33-12(2)27)9-17(31)24(5,6)21(25)19(34-13(3)28)23(35-14(4)29)26(20,10-15)22(11)32/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,22-,23+,25+,26+/m1/s1 494.25 24862641 CHEMBL468977 BXGC0031998 3-Methoxy-5-acetyl-31-tritriacontene C36H70O2 LBUYJOMOPXYOKL-FNORWQNLSA-N C/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)C)CC(OC)CC InChI=1S/C36H70O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35(34(3)37)33-36(6-2)38-4/h5,7,35-36H,6,8-33H2,1-4H3/b7-5+ (E)-3-(2-methoxybutyl)hentriacont-29-en-2-one 534.54 5319397 BXGC0031999 (2S)-5,6,7-Trimethoxyflavanone C18H18O5 HRIKTKFXIKHIRJ-ZDUSSCGKSA-N COc1cc2O[C@@H](CC(=O)c2c(c1OC)OC)c1ccccc1 InChI=1S/C18H18O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3/t13-/m0/s1 (2S)-5,6,7-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one 314.12 12405138 BXGC0032000 N-acetylanonaine C19H17NO3 XVIHBNVDAPQBRH-OAHLLOKOSA-N CC(=O)N1CCc2c3[C@H]1Cc1ccccc1c3c1c(c2)OCO1 InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3/t15-/m1/s1 307.12 6453733 CHEMBL454847 BXGC0032001 n.a C30H36O13 BBTWTPYIAYLACY-KPIYHRJOSA-N OC[C@H]1O[C@@H](OCC=Cc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1)O InChI=1S/C30H36O13/c1-38-21-11-9-19(14-20(21)32)8-5-13-39-28-25(35)26(24(34)22(15-31)42-28)43-29-27(36)30(37,17-41-29)16-40-23(33)12-10-18-6-3-2-4-7-18/h2-12,14,22,24-29,31-32,34-37H,13,15-17H2,1H3/b8-5?,12-10+/t22-,24-,25-,26+,27+,28-,29+,30-/m1/s1 604.22 BXGC0032002 rockogenin C27H44O4 BQNMOLSYHYSCMS-TUUYSWIFSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1 432.32 167555 82R BXGC0032003 serpendione C21H26O4 IKRSVGORANVKEE-GFJBOOSXSA-N COC(=O)C1=CC[C@@H]2C(=CC(=O)[C@@]2(CC2=C(C(=O)C[C@H]12)C)C)C(C)C InChI=1S/C21H26O4/c1-11(2)14-9-19(23)21(4)10-16-12(3)18(22)8-15(16)13(20(24)25-5)6-7-17(14)21/h6,9,11,15,17H,7-8,10H2,1-5H3/b13-6+/t15-,17-,21-/m1/s1 342.18 10450072 BXGC0032004 AWYDNKRGSOPYQB-CVUQRQPLSA-N C28H48O AWYDNKRGSOPYQB-CVUQRQPLSA-N O[C@H]1CC[C@]2(C(C1)CCC1=C3[C@@](CC[C@H]21)(C)[C@H](CC3)[C@@H](CC[C@H](C(C)C)C)C)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3/t19-,20-,21?,22+,24-,26+,27+,28-/m1/s1 (3S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 91744760 BXGC0032005 9alpha-Hydroxysophoramine C15H20N2O2 ZOODLPNNEYPMNC-UHFFFAOYSA-N OC1CN2CCCC3C2C(C1)c1cccc(=O)n1C3 InChI=1S/C15H20N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h1,4-5,10-12,15,18H,2-3,6-9H2 260.15 5318343 BXGC0032006 5alpha-Androstane-3beta,11alpha,16beta-triol C19H32O3 OFQPAMJJKUDBSN-SWBZIKIXSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1C[C@@H](C2)O)C)C InChI=1S/C19H32O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16+,17+,18-,19-/m0/s1 (3S,5S,8S,9S,10S,11R,13S,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol 308.24 100922640 BXGC0032007 (24R)-Cycloartanetriol C30H52O3 BKRIPHYESIGPJC-LEDYUWLESA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC[C@H](C(O)(C)C)O InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28+,29-,30+/m1/s1 460.39 5270670 CHEMBL225922 BXGC0032008 methyl 2-undecenoate C12H22O2 FDNCPIRKQFHDBX-ZHACJKMWSA-N CCCCCCCC/C=C/C(=O)OC InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h10-11H,3-9H2,1-2H3/b11-10+ methyl (E)-undec-2-enoate 198.16 6429220 BXGC0032009 6-p-Methoxycinnamoyl catalpol C25H30O12 SYHPDMZDZYFZLU-JFIRTFCKSA-N OC[C@H]1O[C@@H](OC2OC=CC3C2[C@]2(CO)OC2[C@H]3OC(=O)/C=C/c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O12/c1-32-13-5-2-12(3-6-13)4-7-16(28)35-21-14-8-9-33-23(17(14)25(11-27)22(21)37-25)36-24-20(31)19(30)18(29)15(10-26)34-24/h2-9,14-15,17-24,26-27,29-31H,10-11H2,1H3/b7-4+/t14?,15-,17?,18-,19+,20-,21+,22?,23?,24+,25+/m1/s1 [(1aR,6S)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate 522.17 6325621 BXGC0032010 Campherenol C15H26O SGAYOTORECIFCJ-MXTXEEQBSA-N CC(=CCCC1(C)C2CCC1(C)[C@@H](C2)O)C InChI=1S/C15H26O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13-,14?,15?/m1/s1 (3R)-4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol 222.2 91747494 BXGC0032011 (1S,4aalpha)-1beta-(Hydroxymethyl)-2,5,5,8abeta-tetramethyldecahydronaphthalene-2beta,3alpha-diol C15H28O3 BLJQFAPBVZSBOZ-SIJPQNPESA-N OC[C@@H]1[C@@]2(C)CCCC([C@@H]2C[C@H]([C@]1(C)O)O)(C)C InChI=1S/C15H28O3/c1-13(2)6-5-7-14(3)10(13)8-12(17)15(4,18)11(14)9-16/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12+,14-,15+/m0/s1 (2R,3R,4S,4aS,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol 256.2 11032509 BXGC0032012 Junipene C15H24 PDSNLYSELAIEBU-RGCMKSIDSA-N C=C1[C@H]2CC[C@H]3[C@]1(C)CCCC([C@H]23)(C)C InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1 204.19 5489258 BXGC0032013 n.a C15H23NO5 JZQFWTNEUBVJCY-IBVXQHDCSA-N OC1=NC(=O)CC(C1)C[C@H]([C@@H]1C[C@@H](C)[C@@H]([C@H](C1=O)C)O)O InChI=1S/C15H23NO5/c1-7-3-10(15(21)8(2)14(7)20)11(17)4-9-5-12(18)16-13(19)6-9/h7-11,14,17,20H,3-6H2,1-2H3,(H,16,18,19)/t7-,8-,10+,11-,14+/m1/s1 297.16 BXGC0032014 Cantleyoside C33H46O19 GXXXVFMBJGIYPK-WZNKJWLISA-N O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O[C@H]1C[C@@H]2[C@H]([C@H]1C)[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H46O19/c1-4-13-14(5-6-34)16(10-46-30(13)51-32-26(41)24(39)22(37)19(8-35)49-32)29(44)48-18-7-15-17(28(43)45-3)11-47-31(21(15)12(18)2)52-33-27(42)25(40)23(38)20(9-36)50-33/h4,6,10-15,18-27,30-33,35-42H,1,5,7-9H2,2-3H3/t12-,13+,14-,15-,18-,19+,20 methyl (1S,4aR,6S,7R,7aR)-6-[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6, 746.26 101614437 BXGC0032015 n.a C29H48O WPBKHQNOGAVHPB-QAFOMDTLSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@H]1CC3)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-23,25,27,30H,7,10-18H2,1-6H3/b9-8+/t20-,21-,22-,23+,25-,27+,28+,29-/m1/s1 412.37 BXGC0032016 Clionasterol acetate C31H52O2 PBWOIPCULUXTNY-YPNRPRSBSA-N CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CC[C@@H](C2)OC(=O)C)C InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21?,23?,25-,26?,27?,28?,29?,30?,31?/m0/s1 [(3S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 456.4 6432446 BXGC0032017 n.a C22H24O6 RQLDIROHMXEAOI-DLBZAZTESA-N COc1cc(ccc1OC)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCCO2 InChI=1S/C22H24O6/c1-24-18-5-3-15(11-20(18)25-2)10-17-16(13-28-22(17)23)9-14-4-6-19-21(12-14)27-8-7-26-19/h3-6,11-12,16-17H,7-10,13H2,1-2H3/t16-,17+/m0/s1 384.16 BXGC0032018 10-Acetoxymajoroside C19H26O12 ORQJUPOBILPJRX-UJZMKJDOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3C2=C(COC(=O)C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H26O12/c1-7(21)28-6-10-11(22)3-8-9(17(26)27-2)5-29-18(13(8)10)31-19-16(25)15(24)14(23)12(4-20)30-19/h5,8,11-12,14-16,18-20,22-25H,3-4,6H2,1-2H3/t8-,11+,12-,14-,15+,16-,18+,19+/m1/s1 methyl (1S,4aS,6S)-7-(acetyloxymethyl)-6-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate 446.14 101006028 BXGC0032019 n.a C27H22O16 DMQBEJUBPKVXEH-NHRWBWOCSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C27H22O16/c28-10-5-11(29)18-17(6-10)41-23(8-1-12(30)19(35)13(31)2-8)24(22(18)38)43-27-25(21(37)16(34)7-40-27)42-26(39)9-3-14(32)20(36)15(33)4-9/h1-6,16,21,25,27-37H,7H2/t16-,21-,25+,27+/m1/s1 602.09 BXGC0032020 PRENYLAGARAMIDE A C54H68N10O14 LXDPLRBOMKUKGF-DEOTVAGQSA-N OC(=N)C[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](CCC(=O)O)N=C(O)CN=C([C@@H](N=C(CN=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccc(cc1)OCC=C(C)C)O)O)[C@H](O)C)O InChI=1S/C54H68N10O14/c1-31(2)22-24-78-36-18-16-35(17-19-36)27-38-48(71)56-30-45(68)63-47(32(3)65)53(76)57-29-44(67)58-37(20-21-46(69)70)49(72)59-39(25-33-11-6-4-7-12-33)50(73)60-40(26-34-13-8-5-9-14-34)51(74)62-41(28-43(55)66)54(77)64-23-10-15-42(64)52(7 3-[(3S,6S,9S,12S,18S,24S,27S)-3-(2-amino-2-oxoethyl)-6,9-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-12-yl]propanoic acid 1080.49 10748669 CHEMBL507696 BXGC0032021 (+)-Calanolide B C22H26O5 NIDRYBLTWYFCFV-SEDUGSJDSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@H](O)[C@@H]([C@H](O1)C)C InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m1/s1 370.18 65008 50428437 CHEMBL7121 BXGC0032022 .beta.-(Z)-Elemenone C15H22O ABLPGPHZENVRRH-UKRRQHHQSA-N C=C[C@]1(C)CC(=O)C(=C(C)C)C[C@@H]1C(=C)C InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15-/m1/s1 (4R,5S)-5-ethenyl-5-methyl-2-propan-2-ylidene-4-prop-1-en-2-ylcyclohexan-1-one 218.17 22211636 BXGC0032023 Bruceajavanone A C38H56O8 ADVVFLFTCIFYMN-AZTKUONXSA-N CCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2([C@H]1[C@@]1(C)C=CC(=O)C([C@@H]1C[C@H]2O)(C)C)C)[C@@H]1C[C@H](O[C@@H]1OC(=O)C)[C@@H]1OC1(C)C InChI=1S/C38H56O8/c1-10-11-12-13-30(42)44-25-20-37(8)23(22-18-24(32-35(5,6)46-32)45-33(22)43-21(2)39)14-15-26(37)38(9)29(41)19-27-34(3,4)28(40)16-17-36(27,7)31(25)38/h15-17,22-25,27,29,31-33,41H,10-14,18-20H2,1-9H3/t22-,23-,24-,25+,27-,29+,31+,32-,33-,36- [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate 640.4 44582338 CHEMBL502076 BXGC0032024 viscumneoside V C32H40O19 HUBUCUOTSSVULF-UZTVYBTHSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C32H40O19/c1-44-19-4-13(2-3-15(19)35)18-7-17(37)22-16(36)5-14(6-20(22)49-18)48-28-25(24(39)23(38)21(8-33)50-28)51-30-27(41)32(43,12-47-30)11-46-29-26(40)31(42,9-34)10-45-29/h2-6,18,21,23-30,33-36,38-43H,7-12H2,1H3/t18-,21+,23+,24-,25+,26-,27-,28+ (2S)-7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 728.22 71718795 CHEMBL2332108 BXGC0032025 n.a C44H68O17 LBBBWHJWPKKHAK-KPRGTJEXSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](OC[C@@H]([C@H]3O)O)O[C@H]3C[C@H](O)[C@]4(C(=CC[C@H]5[C@@H]4CC[C@@]4([C@H]5C[C@@H]5[C@H]4[C@@H](C)[C@]4(O5)CCC(=C)CO4)C)C3)C)O[C@H]([C@@H]2O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C44H68O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(13-29(47)43(21,5)24(23)9-10-42(25,30)4)57-41-38(32(49)26(46)17-54-41)60-40-36(53)37(31(48)20(3)56-40)59-39-35(52)34(51)33(50)28(15-45)58-39/h6,19-20,22-41,45-53H,1,7-17H2,2-5 868.45 BXGC0032026 n.a C33H55NO7 JDRMNHOIHYWSFN-HOUNLMPLSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@@H](C)[C@]3(O2)CC[C@H](CN3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H55NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h17-30,34-38H,5-16H2,1-4H3/t17-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s 577.4 BXGC0032027 Pulcherrin J C29H36O4 ZFCIOXYSWHSPQY-QOTQMZJBSA-N O=C(O[C@@H]1C[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C)/C=C/c1ccccc1 InChI=1S/C29H36O4/c1-19-21-13-16-32-24(21)18-23-22(19)17-25(29(31)27(2,3)14-8-15-28(23,29)4)33-26(30)12-11-20-9-6-5-7-10-20/h5-7,9-13,16,19,22-23,25,31H,8,14-15,17-18H2,1-4H3/b12-11+/t19-,22-,23-,25+,28+,29+/m0/s1 [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] (E)-3-phenylprop-2-enoate 448.26 54597568 BXGC0032028 n.a C20H22O7 DONJVJVFKRSFIY-LQIYUZBPSA-N O=C1O[C@H](C[C@@]2([C@@H]1C[C@H](O)[C@@]1([C@H]2[C@H]2C=C[C@]1(O)C(=O)O2)C)C)c1cocc1 InChI=1S/C20H22O7/c1-18-8-13(10-4-6-25-9-10)26-16(22)11(18)7-14(21)19(2)15(18)12-3-5-20(19,24)17(23)27-12/h3-6,9,11-15,21,24H,7-8H2,1-2H3/t11-,12-,13-,14+,15+,18-,19-,20+/m1/s1 374.14 BXGC0032029 ixoroside C16H24O10 UCBVASFDLSVHRZ-DAIZHLOMSA-N O=CC1=CO[C@H]([C@H]2[C@@H]1[C@@H](O)C[C@]2(C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O10/c1-16(23)2-7(19)9-6(3-17)5-24-14(10(9)16)26-15-13(22)12(21)11(20)8(4-18)25-15/h3,5,7-15,18-23H,2,4H2,1H3/t7-,8+,9-,10+,11+,12-,13+,14-,15-,16-/m0/s1 (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde 376.14 44566558 CHEMBL464121 BXGC0032030 n.a C32H42O9 LMGHRECUIYGKCS-GYSSXEKCSA-N CO[C@@H]1O[C@@]2([C@@]3([C@H]1[C@@](C)([C@H](OC(=O)[C@@H](CC)C)[C@H]1[C@H]3[C@](C=C2)(C)CO1)[C@@]12O[C@@H]1C[C@H]([C@]2(C)C=O)c1ccoc1)C)O InChI=1S/C32H42O9/c1-8-17(2)25(34)39-24-21-22-27(3,16-38-21)10-11-31(35)29(22,5)23(26(36-7)41-31)30(24,6)32-20(40-32)13-19(28(32,4)15-33)18-9-12-37-14-18/h9-12,14-15,17,19-24,26,35H,8,13,16H2,1-7H3/t17-,19+,20-,21-,22+,23+,24-,26-,27+,28+,29+,30+,31+,32-/ 570.28 BXGC0032031 oridonin C20H28O6 SDHTXBWLVGWJFT-IDPZPFPJSA-N C=C1[C@@H]2CC[C@H]3[C@@](C1=O)([C@@H]2O)[C@]1(O)OC[C@]23[C@@H](O)CCC([C@@H]2[C@@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11+,12-,13-,15+,16-,18-,19+,20+/m0/s1 364.19 86280097 BXGC0032032 9,10-Dimethoxy-pterocarpane-3-O-beta-D-glucoside C23H28O10 JYAYJYYVTAWRDV-TXOKKQFOSA-N COC1C=C2C(=CC1OC)OC1C2COc2c1ccc(c2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H28O10/c1-28-16-6-12-13-9-30-14-5-10(31-23-21(27)20(26)19(25)18(8-24)33-23)3-4-11(14)22(13)32-15(12)7-17(16)29-2/h3-7,13,16-27H,8-9H2,1-2H3/t13?,16?,17?,18-,19-,20+,21-,22?,23-/m1/s1 (2S,3R,4S,5S,6R)-2-[(8,9-dimethoxy-6a,8,9,11a-tetrahydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 464.17 11968435 BXGC0032033 absynthin C30H40O6 PZHWYURJZAPXAN-ILOFNVQHSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@]2(C(=C1)C)[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]3(C)O)C)(C)O InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1 496.28 442138 BXGC0032034 Gastrodin C13H18O7 PUQSUZTXKPLAPR-UHFFFAOYSA-N OCC1OC(Oc2ccc(cc2)CO)C(C(C1O)O)O InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2 2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol 286.11 3645183 BXGC0032035 N-desmethylacronycine C19H17NO3 NEYQKEUFRBPEJP-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c([nH]2)cccc1 InChI=1S/C19H17NO3/c1-19(2)9-8-12-14(23-19)10-15(22-3)16-17(12)20-13-7-5-4-6-11(13)18(16)21/h4-10H,1-3H3,(H,20,21) 6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one 307.12 6325047 CHEMBL454827 BXGC0032036 n.a C20H19NO4 UKIOTQZYKUPESG-WLRWDXFRSA-N C[C@@H]1[C@@H]2N(CCc3c2cc2OCOc2c3)Cc2c1ccc1c2OCO1 InChI=1S/C20H19NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-7,11,19H,4-5,8-10H2,1H3/t11-,19-/m0/s1 337.13 BXGC0032037 2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose 1-octanoate C20H36O12 PKTOHQWFHRKNMN-SYVJZRHHSA-N CCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C20H36O12/c1-2-3-4-5-6-7-12(23)31-20-18(16(27)14(25)11(9-22)30-20)32-19-17(28)15(26)13(24)10(8-21)29-19/h10-11,13-22,24-28H,2-9H2,1H3/t10-,11-,13-,14-,15+,16+,17-,18-,19+,20+/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] octanoate 468.22 16680920 CHEMBL227838 BXGC0032038 n.a C38H44O12 XYELSYGEQPFQMP-XIYZTERKSA-N OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C([C@@H]1C[C@H]([C@@]1([C@H]2[C@H](OC(=O)c2ccccc2)C[C@](C1=O)(C)C=C)O)O)(C)C)OC(=O)C InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(42)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(47-21(2)40)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3/t25-,26+,27-,28+,29+,30-,31+,36+,37+,38+/ 692.28 BXGC0032039 Hexadecanoic Acid Propylamide C19H39NO HBMSIPLIFIVUKZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=NCCC)O InChI=1S/C19H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)20-18-4-2/h3-18H2,1-2H3,(H,20,21) N-propylhexadecanamide 297.3 10379895 CHEMBL35286 BXGC0032040 (3Beta,24S)-Stigmasta-5,28-Diene-3,24-Diol C29H48O2 OPGVEUGCNGNPSX-BDCPAJACSA-N C=C[C@@](C(C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29+/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 428.37 14161397 50041409 CHEMBL489548 BXGC0032041 (+)-Stepholidine C19H21NO4 JKPISQIIWUONPB-OAHLLOKOSA-N COc1cc2CCN3[C@@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)O InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m1/s1 (13aR)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol 327.15 12442999 50429055 CHEMBL2334890 BXGC0032042 cis-3-Hexenyl phenylacetate C14H18O2 FJKFIIYSBXHBCT-ARJAWSKDSA-N CC/C=C\CCOC(=O)Cc1ccccc1 InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3/b4-3- [(Z)-hex-3-enyl] 2-phenylacetate 218.13 5367698 BXGC0032043 7-(beta-Xylosyl)taxol C C51H65NO18 PRSNJXPAQBUJBL-JRIRFPIESA-N CCCCCC(=NC([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](OC1OC[C@@H]([C@H]([C@@H]1O)O)O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O InChI=1S/C51H65NO18/c1-8-9-12-21-35(56)52-37(29-17-13-10-14-18-29)39(58)46(62)67-32-23-51(63)44(69-45(61)30-19-15-11-16-20-30)42-49(7,43(60)41(66-27(3)53)36(26(32)2)48(51,5)6)33(22-34-50(42,25-65-34)70-28(4)54)68-47-40(59)38(57)31(55)24-64-47/h10-11,13-20 979.42 5315362 BXGC0032044 5,6,7,8-Tetramethoxyflavone C19H18O6 HLBQIAYRCJIRCQ-UHFFFAOYSA-N COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccccc1 InChI=1S/C19H18O6/c1-21-15-14-12(20)10-13(11-8-6-5-7-9-11)25-16(14)18(23-3)19(24-4)17(15)22-2/h5-10H,1-4H3 5,6,7,8-tetramethoxy-2-phenylchromen-4-one 342.11 122876 BXGC0032045 13-Decinnamoyl-9-deacetyltaxchinin B C33H42O12 XBZIGSVALWFOMW-YWGIOFSDSA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)[C@@H](O)[C@H](OC(=O)c1ccccc1)C1=C(C)[C@H](C[C@]1([C@H]2OC(=O)C)C(O)(C)C)O)OC(=O)C InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)40)24(16)25(44-29(39)20-11-9-8-10-12-20)27(38)31(7)22(42-17(2)34)13-23-33(15-41-23,45-19(4)36)26(31)28(32)43-18(3)35/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33-/m0/s1 630.27 10555990 BXGC0032046 n.a C15H24O4 LBKYKMRIFPZXPI-XNBKRRRXSA-N COC(=O)CC[C@H](C(C)C)/C=C/1\C(=O)CC[C@]1(C)O InChI=1S/C15H24O4/c1-10(2)11(5-6-14(17)19-4)9-12-13(16)7-8-15(12,3)18/h9-11,18H,5-8H2,1-4H3/b12-9+/t11-,15-/m0/s1 268.17 BXGC0032047 7-[(2E)-3,7-Dimethylocta-2,6-Dienoxy]-6-Methoxychromen-2-One C20H24O4 NLNMITFNBJXRRP-XNTDXEJSSA-N COc1cc2ccc(=O)oc2cc1OC/C=C(/CCC=C(C)C)\C InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+ 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one 328.17 5319406 CHEMBL2346913 BXGC0032048 Walsurol C27H40O3 PEGSMXNXCHMFEB-QGMBQPNBSA-N C/C(=C\CCC1(C)CCc2c(O1)c(C)cc(c2)O)/CCC1C(=C)CCC(C1(C)C)O InChI=1S/C27H40O3/c1-18(9-11-23-19(2)10-12-24(29)26(23,4)5)8-7-14-27(6)15-13-21-17-22(28)16-20(3)25(21)30-27/h8,16-17,23-24,28-29H,2,7,9-15H2,1,3-6H3/b18-8+ 2-[(E)-6-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol 412.3 5315283 BXGC0032049 Isobutylshikonin C20H22O6 BVRYLTBIGIAADD-MRXNPFEDSA-N CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate 358.14 479500 CHEMBL9416 BXGC0032050 Corniculatolide A C18H18O4 GTGFVTOGSQUFFF-UHFFFAOYSA-N O=C1OCCCc2ccc(Oc3cc(CC1)ccc3O)cc2 InChI=1S/C18H18O4/c19-16-9-5-14-6-10-18(20)21-11-1-2-13-3-7-15(8-4-13)22-17(16)12-14/h3-5,7-9,12,19H,1-2,6,10-11H2 298.12 11770972 CHEMBL562363 BXGC0032051 (2S)-5,7,3',5'-Tetrahydroxy-8-[3'',8''-Dimethylocta-2''(E),7''-Dienyl]Flavonone C25H28O6 CUAHQWHCZQIDAM-KETROQBRSA-N C/C(=C\Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1cc(O)cc(c1)O)O)/CCC=C(C)C InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1 (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 424.19 51041756 50339153 CHEMBL1689342 BXGC0032052 4-deoxygigantecin C37H66O7 AUIKUKHBIJHVLQ-QMSPDADRSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-11-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32-,33+,34-,35+,36+/m0/s1 (2S)-4-[7-[(2R,5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one 622.48 393463 CHEMBL442598 BXGC0032053 Yadanzioside N C34H46O16 YSFALLIAQRJCQF-JTCMMNOTSA-N OC[C@H]1O[C@@H](OC2=C[C@@H](C)[C@H]3[C@@](C2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)8-19(36)50-24-26-33-11-46-34(26,31(44)45-6)28(42)23(40)25(33)32(5)15(9-18(33)49-29(24)43)14(4)7-16(27(32)41)47-30-22(39)21(38)20(37)17(10-35)48-30/h7-8,12,14-15,17-18,20-26,28,30,35,37-40,42H,9-11H2,1-6H3/b13-8+/t14-,15+,17 710.28 101659164 BXGC0032054 suregadolide C C20H28O5 OGQHKGNLUBCRDN-AXZPYZERSA-N CC1=C2[C@H](OC1=O)C[C@@H]1[C@]([C@H]2O)(O)[C@H](O)C[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)C1 InChI=1S/C20H28O5/c1-9-15-11(25-17(9)23)6-13-18(2)5-4-10-8-19(10,3)12(18)7-14(21)20(13,24)16(15)22/h10-14,16,21-22,24H,4-8H2,1-3H3/t10-,11-,12+,13+,14-,16+,18-,19+,20+/m1/s1 348.19 11314049 BXGC0032055 Malonyl ginsenoside Rd C51H84O21 OSXWNRAKZUNVDR-QHEGXUBCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24- 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6, 1032.55 14162967 CHEMBL4209166 BXGC0032056 Dicerandrol B C36H36O15 WRLHYRADHSNDLJ-NKSNWBLISA-N OC[C@@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1OC(=O)C)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)COC(=O)C)OC(=O)C)C InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1 708.21 CHEMBL498888 BXGC0032057 Yunngnin B C11H8O5 QFBNQPHBEVEYDK-UHFFFAOYSA-N COc1cc(O)c(c2c1ccc(=O)o2)C=O InChI=1S/C11H8O5/c1-15-9-4-8(13)7(5-12)11-6(9)2-3-10(14)16-11/h2-5,13H,1H3 7-hydroxy-5-methoxy-2-oxochromene-8-carbaldehyde 220.04 11447323 BXGC0032058 n.a C16H27NO3 BRUJBMDCDISUKF-XUHWPQSRSA-N CC(CN=C(/C=C/C=C/CC/C=C\[C@@H]([C@@H](O)C)O)O)C InChI=1S/C16H27NO3/c1-13(2)12-17-16(20)11-9-7-5-4-6-8-10-15(19)14(3)18/h5,7-11,13-15,18-19H,4,6,12H2,1-3H3,(H,17,20)/b7-5+,10-8-,11-9+/t14-,15-/m0/s1 281.2 BXGC0032059 2-Bromoaldisin C8H7BrN2O2 INYSELGLAAADNH-UHFFFAOYSA-N Brc1[nH]c2c(c1)C(=O)CCNC2=O InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13) 2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione 241.97 11064594 50108774 CHEMBL440356 BXGC0032060 n.a C61H98O29 CYSOAALDPDAJLO-SWIUNZOZSA-N CCOC(=O)CC[C@@]1(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]( InChI=1S/C61H98O29/c1-8-80-36(69)12-14-59(23-63)34-11-13-57(6)33(56(34,5)18-29(65)48(59)89-51-41(74)39(72)38(71)32(20-62)85-51)10-9-27-28-17-55(3,4)15-16-61(28,35(68)19-58(27,57)7)54(78)90-52-46(37(70)30(66)21-82-52)88-50-42(75)40(73)44(26(2)84-50)86-49-4 1294.62 BXGC0032061 Methylmalonic Acid C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) 2-methylpropanedioic acid 118.03 487 DB04183 DXX 50038341 CHEMBL1232416 BXGC0032062 Valtrate C22H30O8 BDIAUFOIMFAIPU-KVJIRVJXSA-N CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate 422.19 442436 CHEMBL402061 BXGC0032063 Dehydroabietate C20H28O2 NFWKVWVWBFBAOV-IPNZSQQUSA-M [O-]C(=O)[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17?,19-,20-/m1/s1 (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate 299.2 25203731 BXGC0032064 Salasol B C33H38O10 NCRKYBJLAZLWCK-UWEFVGCASA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1O)OC(=O)c1ccccc1)C)OC(=O)C InChI=1S/C33H38O10/c1-19-16-25(41-29(37)22-12-8-6-9-13-22)27(36)32(18-39-20(2)34)26(42-30(38)23-14-10-7-11-15-23)17-24-28(40-21(3)35)33(19,32)43-31(24,4)5/h6-15,19,24-28,36H,16-18H2,1-5H3/t19-,24-,25+,26+,27+,28-,32-,33-/m1/s1 594.25 11061019 BXGC0032065 n.a C21H30O6 BMPRGPGLZWJNOP-CNIMQSSCSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(OC)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O)/C InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7-/t13-,14+,15-,17+,20+,21-/m0/s1 [(4S,4aS,5R,6S,8aR,9aS)-6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 378.2 101942892 BXGC0032066 Thelypterene C17H26O4 UCGWXCHOMWPIBD-ZAPJKBGESA-N CC(=O)O[C@@H]1CCC([C@H]2[C@@]1(C)[C@H]1[C@H](O)OCC1=CC2)(C)C InChI=1S/C17H26O4/c1-10(18)21-13-7-8-16(2,3)12-6-5-11-9-20-15(19)14(11)17(12,13)4/h5,12-15,19H,6-9H2,1-4H3/t12-,13+,14+,15+,17+/m0/s1 [(1R,5aS,9R,9aS,9bS)-1-hydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] acetate 294.18 101262517 BXGC0032067 1-ethenyl-2-methylbenzene C9H10 NVZWEEGUWXZOKI-UHFFFAOYSA-N C=Cc1ccccc1C InChI=1S/C9H10/c1-3-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3 1-ethenyl-2-methylbenzene 118.08 11904 CHEMBL3427716 BXGC0032068 3,5-Dicaffeoylquinic acid C25H24O12 KRZBCHWVBQOTNZ-FCXRPNKRSA-N O=C(OC1CC(O)(CC(C1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+ 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid 516.13 13604687 BXGC0032069 n.a C20H23NO3 QEKDXAXUTISDJG-OEMHODTASA-N Cn1c(=O)c2C=C[C@](Oc2c2c1cccc2)(C)C/C=C/C(O)(C)C InChI=1S/C20H23NO3/c1-19(2,23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+/t20-/m0/s1 325.17 BXGC0032070 Sophojaponicin C22H22O10 VGSYCWGXBYZLLE-IIIJXXBKSA-N OCC1O[C@@H](Oc2ccc3c(c2)OC[C@H]2[C@@H]3Oc3c2cc2c(c3)OCO2)C([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18-,19+,20?,21-,22-/m1/s1 446.12 44257440 BXGC0032071 n.a C20H23NO4 YLRXAIKMLINXQY-CYBMUJFWSA-N COc1cc2CC[N+]([C@H]3c2c(c1[O-])c1c(C3)ccc(c1O)OC)(C)C InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/t13-/m1/s1 341.16 BXGC0032072 n.a C15H24 IXAVJDDIJCBVRQ-YDHLFZDLSA-N CC1=C2C[C@@H]3[C@]([C@H]2CCCC1)(C3(C)C)C InChI=1S/C15H24/c1-10-7-5-6-8-12-11(10)9-13-14(2,3)15(12,13)4/h12-13H,5-9H2,1-4H3/t12-,13-,15-/m0/s1 204.19 BXGC0032073 S-3',4'-anhydroadenosylmethionine C15H20N6O4S MHBGWOSNAWVXRM-LVQBUPBMSA-O C[S+](CC1=C[C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)CC[C@@H](C(=O)O)N InChI=1S/C15H20N6O4S/c1-26(3-2-9(16)15(23)24)5-8-4-10(22)14(25-8)21-7-20-11-12(17)18-6-19-13(11)21/h4,6-7,9-10,14,22H,2-3,5,16H2,1H3,(H2-,17,18,19,23,24)/p+1/t9-,10+,14+,26?/m0/s1 [(3S)-3-amino-3-carboxypropyl]-[[(2R,3R)-2-(6-aminopurin-9-yl)-3-hydroxy-2,3-dihydrofuran-5-yl]methyl]-methylsulfanium 381.13 100991253 BXGC0032074 n.a C20H22O7 BMVJFNLJSZHNNS-CXAVZOKFSA-N C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15+,17-,20+/m0/s1 374.14 BXGC0032075 n.a C19H24O6 OGHYZHNTIINXEO-GPIGHAGKSA-N O=C1C=C(C)[C@@H]2[C@]([C@H]1O)(C)[C@@H]1[C@H](O)[C@H]3OC(=O)[C@@H]([C@]1(C(=O)C2)C)[C@@H]3C InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m0/s1 348.16 BXGC0032076 anisatin C15H20O8 GEVWHIDSUOMVRI-UHFFFAOYSA-N O=C1OC2CC3(C1O)C(C)CC(C3(C1(C2(C)O)COC1=O)O)O InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3 328.12 171029 BXGC0032077 n.a C17H27NO4 JDAOAPPGBLJFBL-ACPOGQMXSA-N OCCN/C=C\1/C(=C(OC)C(=O)[C@@](C1=O)(C)CC)[C@@H](CC)C InChI=1S/C17H27NO4/c1-6-11(3)13-12(10-18-8-9-19)15(20)17(4,7-2)16(21)14(13)22-5/h10-11,18-19H,6-9H2,1-5H3/b12-10-/t11-,17+/m1/s1 309.19 BXGC0032078 n.a C6H9NO2 QFOLRXLMTRGIOM-UHFFFAOYSA-N Cc1ocnc1CCO InChI=1S/C6H9NO2/c1-5-6(2-3-8)7-4-9-5/h4,8H,2-3H2,1H3 2-(5-methyl-1,3-oxazol-4-yl)ethanol 127.06 22926318 BXGC0032079 n.a C28H32O14 MLWDGPFGTFOLRJ-LAHZNUIXSA-N OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23-,24-,25-,26+,27+,28-/m1/s1 592.18 BXGC0032080 2alpha-(4-Hydroxy-3-methoxyphenyl)-4beta-(4-hydroxy-3-methoxybenzyl)tetrahydrofuran-3alpha-methanol C20H24O6 MHXCIKYXNYCMHY-BXTJHSDWSA-N OC[C@@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15+,20+/m0/s1 4-[[(3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol 360.16 15560085 CHEMBL2252861 BXGC0032081 Peperomin F C24H26O10 BEFHUUYVJNIVJO-JRLRZGBRSA-N COc1cc(cc2c1OCO2)C([C@@H]1CO[C@H]([C@H]1COC(=O)C)O)c1cc(OC)c2c(c1)OCO2 InChI=1S/C24H26O10/c1-12(25)29-9-16-15(8-30-24(16)26)21(13-4-17(27-2)22-19(6-13)31-10-33-22)14-5-18(28-3)23-20(7-14)32-11-34-23/h4-7,15-16,21,24,26H,8-11H2,1-3H3/t15-,16+,24-/m1/s1 [(2R,3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-hydroxyoxolan-3-yl]methyl acetate 474.15 100953204 BXGC0032082 n.a C42H72O14 UZIOUZHBUYLDHW-KPJOOWSXSA-N OC[C@H]1O[C@H](O[C@@H]2C[C@]3(C)[C@@H]([C@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23+,24+,25+,26+, 800.49 BXGC0032083 Asperphenamate C32H30N2O4 CVULDJMCSSACEO-XIJSCUBXSA-N O=C([C@@H](N=C(c1ccccc1)O)Cc1ccccc1)OCC(N=C(c1ccccc1)O)Cc1ccccc1 InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28?,29-/m0/s1 (2-benzamido-3-phenylpropyl) (2S)-2-benzamido-3-phenylpropanoate 506.22 90474294 BXGC0032084 Kobusone C14H22O2 UETZJEZFLKASPR-HEQLZXTPSA-N O=C1CC[C@@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10+,12-,14+/m0/s1 222.16 14543515 BXGC0032085 petasiphenol C18H16O7 VMNHBRAHVFOYGK-ZZXKWVIFSA-N O=C(/C=C/c1ccc(c(c1)O)O)OCC(=O)Cc1ccc(c(c1)O)O InChI=1S/C18H16O7/c19-13(7-12-2-5-15(21)17(23)9-12)10-25-18(24)6-3-11-1-4-14(20)16(22)8-11/h1-6,8-9,20-23H,7,10H2/b6-3+ [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 344.09 6438779 BXGC0032086 dihydroreynosin C15H22O3 JWBPWNWPEVPCMJ-XBDPKTDKSA-N C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@@H]([C@@H]1CC2)C)C)O InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-13,16H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13+,15+/m1/s1 250.16 13895720 BXGC0032087 Neoclovene C15H24 ZCJQJJWNFDNQGZ-BLZCZZARSA-N CC1=CCC[C@@]2(C31CCC2C(C3)(C)C)C InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12?,14-,15?/m0/s1 204.19 6432441 BXGC0032088 Gomisin F C28H34O9 ZIBVHHLTJKYXEB-RZGKOBFOSA-N C/C=C(\C(=O)O[C@H]1c2cc3OCOc3c(c2c2c(C[C@@H]([C@]1(C)O)C)cc(c(c2OC)OC)OC)OC)/C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-19-23(36-13-35-19)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-18(31-5)22(32-6)24(20)33-7/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1 514.22 51003489 BXGC0032089 Woorenoside Iv C35H44O15 NKHJLZUONNNHMW-OWLKOJIMSA-N OCCC(=C)C(=O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](COC(=O)C)[C@@H](O3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H44O15/c1-18(9-10-36)34(41)48-17-27-28(38)29(39)30(40)35(49-27)46-11-7-8-20-12-22-23(16-47-19(2)37)31(50-32(22)24(13-20)42-3)21-14-25(43-4)33(45-6)26(15-21)44-5/h7-8,12-15,23,27-31,35-36,38-40H,1,9-11,16-17H2,2-6H3/b8-7+/t23-,27-,28-,29+,30-,3 [(2R,3S,4S,5R,6R)-6-[(E)-3-[(2R,3S)-3-(acetyloxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate 704.27 10101270 CHEMBL454818 BXGC0032090 n.a C21H20O10 KIZBWUUJNJEYCM-POLDBNSMSA-N OC[C@@H]1O[C@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17+,19-,20+,21-/m0/s1 432.11 BXGC0032091 garcimangosone D C19H20O9 CCXXIROIENJKKR-LQDZTQBFSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H20O9/c20-8-13-16(24)17(25)18(26)19(28-13)27-12-7-10(21)6-11(22)14(12)15(23)9-4-2-1-3-5-9/h1-7,13,16-22,24-26H,8H2/t13-,16-,17+,18-,19-/m1/s1 [2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone 392.11 11003703 BXGC0032092 Falcarindione C17H20O2 WFXDNWZWONCJFS-UVTDQMKNSA-N CCCCCCC/C=C\C(=O)C#CC#CC(=O)C=C InChI=1S/C17H20O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14H,2-3,5-9H2,1H3/b14-10- (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-dione 256.15 15559227 BXGC0032093 Manoyl oxide C20H34O IGGWKHQYMAJOHK-NKBYQBPKSA-N C=C[C@@]1(C)CCC2[C@@](O1)(C)CCC1[C@]2(C)CCCC1(C)C InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19-,20+/m0/s1 (3R,4aR,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene 290.26 10085645 BXGC0032094 Actinidiolide C11H14O2 VGQSMHFBCKKQHB-UHFFFAOYSA-N O=C1C=C2C(O1)(C)C=CCC2(C)C InChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3 4,4,7a-trimethyl-5H-1-benzofuran-2-one 178.1 15558330 BXGC0032095 3beta-(beta-D-Glucopyranosyloxy)-23-hydroxyoleana-18-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C54H88O23 DGTOFUGYBUVCMP-RDRONDBKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5([C@@H](C4=CC(CC3)(C)C)CC[C@H]3[C@@]5(C)CC[C@@H]4[C@]3(C)CC[C@@H]([C@@]4(C)CO)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@ InChI=1S/C54H88O23/c1-23-32(58)35(61)39(65)45(71-23)76-43-27(20-56)73-44(42(68)38(43)64)70-21-28-34(60)37(63)41(67)47(74-28)77-48(69)54-16-14-49(2,3)18-25(54)24-8-9-30-50(4)12-11-31(75-46-40(66)36(62)33(59)26(19-55)72-46)51(5,22-57)29(50)10-13-53(30,7)52( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14aS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexam 1104.57 102271944 BXGC0032096 n.a C30H44O3 GULGGXKWQQNQHZ-PFSAQRTNSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3CC(C)(C)[C@@H]4C[C@@]3(CC[C@@]12C)C(=O)O4)C)C InChI=1S/C30H44O3/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19)17-23(25)33-24(30)32/h8-9,20-23,31H,10-17H2,1-7H3/t20-,21+,22+,23-,27-,28+,29+,30+/m0/s1 452.33 BXGC0032097 n.a C20H34O4 ASUQJVFQUSIITP-FMPVVUMJSA-N C=C[C@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)(O)C InChI=1S/C20H34O4/c1-6-17(2,23)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)24/h6,14-15,23-24H,1,7-13H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19+,20-/m1/s1 338.25 BXGC0032098 Kingiside C17H24O11 CZNFJYHDUOEVJW-YJTTYYMVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(C)OC(=O)C3)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-6-12-8(3-11(20)25-6)10(26-7(2)19)5-24-16(12)28-17-15(23)14(22)13(21)9(4-18)27-17/h5-6,8-9,12-18,21-23H,3-4H2,1-2H3/t6?,8-,9-,12-,13-,14+,15-,16+,17+/m1/s1 [(4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-yl] acetate 404.13 6325484 BXGC0032099 n.a C18H27NO HXUDRRKZZBAXQR-CCEZHUSRSA-N CC#CC#CCCCCCC/C=C/C(=NCC(C)C)O InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h14-15,17H,8-13,16H2,1-3H3,(H,19,20)/b15-14+ 273.21 BXGC0032100 Glaucogenin C C21H28O5 ZCEYOMXMDDYIQP-ZYQXTWTMSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CCC2=CO[C@@]4([C@H]2C(OC3=O)CO4)C)C1)C InChI=1S/C21H28O5/c1-20-8-7-14(22)9-13(20)4-5-15-16(20)6-3-12-10-24-21(2)18(12)17(11-25-21)26-19(15)23/h4,10,14-18,22H,3,5-9,11H2,1-2H3/t14-,15+,16-,17?,18+,20-,21-/m0/s1 360.19 44584797 CHEMBL477935 BXGC0032101 Ruscogenin C27H42O4 QMQIQBOGXYYATH-PSAJDHTOSA-N C[C@H]1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CC=C3[C@](C1CC2)(C)C(O)CC(C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27?/m0/s1 430.31 24893327 BXGC0032102 deoxyisocalyciphylline B C22H31NO2 NGQSEZXJVMCXSC-BPGMYFSDSA-N O=C1CC[C@@]23[C@](O1)(C)[C@H]1CC[C@@H]4C(=CCC4)[C@@H]1N1[C@H]3[C@H](CC2)[C@@H](C1)C InChI=1S/C22H31NO2/c1-13-12-23-19-16-5-3-4-14(16)6-7-17(19)21(2)22(11-9-18(24)25-21)10-8-15(13)20(22)23/h5,13-15,17,19-20H,3-4,6-12H2,1-2H3/t13-,14-,15-,17+,19+,20+,21+,22+/m1/s1 341.24 10871574 BXGC0032103 n.a C33H48O7 XATBFDGDKYADCS-ZSVIXRDGSA-N CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@H](C(=C)C)O InChI=1S/C33H48O7/c1-17(2)27(37)22-14-19(29(38-9)40-22)20-10-11-23-32(20,7)16-21(35)28-31(6)13-12-25(36)30(4,5)24(31)15-26(33(23,28)8)39-18(3)34/h11-13,19-22,24,26-29,35,37H,1,10,14-16H2,2-9H3/t19-,20-,21+,22-,24-,26+,27-,28+,29+,31-,32-,33+/m0/s1 556.34 BXGC0032104 cryogenine C26H29NO5 WCZWUYYJZVBKDZ-VMSBZHFZSA-N COc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)/C=C\c3cc2c(O)cc3)C[C@@H]2N1CCCC2 InChI=1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/b9-7-/t17-,18+,22+/m1/s1 435.2 5315204 CHEMBL1173218 BXGC0032105 alyssonoside C35H46O19 BVFLJHVBTFJPHJ-WDMJVSCCSA-N COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](COC3OCC(C3O)(O)CO)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OCCc2ccc(c(c2)O)O)ccc1O InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-3-6-19(37)21(39)11-18)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-4-7-20(38)22(12-17)47-2/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3/b8-5+/t16-,2 [(2R,3R,4R,5R,6R)-2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 770.26 45027864 BXGC0032106 Alisol E 23-acetate C32H52O6 KRZLECBBHPYBFK-GLHMJAHESA-N CC(=O)O[C@H]([C@@H](C(O)(C)C)O)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C32H52O6/c1-18(16-23(38-19(2)33)27(36)29(5,6)37)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34,36-37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27+,30+,31+,32+/m1/s1 [(3S,4S,6R)-2,3-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-4-yl] acetate 532.38 101661272 BXGC0032107 n.a C20H34O SUOAJIGEPHEMQV-ATCHWDNASA-N OCC=C1CC[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C20H34O/c1-14-15(10-13-21)6-8-17-16(14)7-9-18-19(2,3)11-5-12-20(17,18)4/h10,14,16-18,21H,5-9,11-13H2,1-4H3/t14-,16-,17-,18-,20+/m0/s1 290.26 BXGC0032108 n.a C51H82O20 KDVVCACOGMCGDI-SHOHEELASA-N CC[C@@H]([C@@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@](O2)(OC)CCC(=C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O)C InChI=1S/C51H82O20/c1-9-23(3)36(54)45(62)67-33-21-65-48(44(39(33)57)70-47-43(61)40(58)37(55)25(5)66-47)69-34-17-27(53)16-26-10-11-28-29(50(26,34)7)13-14-49(6)30(28)18-31-35(49)24(4)51(63-8,71-31)15-12-22(2)20-64-46-42(60)41(59)38(56)32(19-52)68-46/h10,23- 1014.54 BXGC0032109 4-ethoxymethylphenol C9H12O2 UWQZVUQKBWZNLN-UHFFFAOYSA-N CCOCc1ccc(cc1)O InChI=1S/C9H12O2/c1-2-11-7-8-3-5-9(10)6-4-8/h3-6,10H,2,7H2,1H3 4-(ethoxymethyl)phenol 152.08 93781 CHEMBL3911844 BXGC0032110 dehydrodigallic acid C14H10O10 UFTJIVPLVDDULX-UHFFFAOYSA-N Oc1cc(cc(c1O)Oc1c(cc(c(c1O)O)O)C(=O)O)C(=O)O InChI=1S/C14H10O10/c15-6-1-4(13(20)21)2-8(9(6)17)24-12-5(14(22)23)3-7(16)10(18)11(12)19/h1-3,15-19H,(H,20,21)(H,22,23) 2-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid 338.03 14057208 BXGC0032111 3',5-Di(butyryloxy)-3,4',6,7-tetramethoxyflavone C27H30O10 WEPRDNVSYAUHGJ-UHFFFAOYSA-N CCCC(=O)Oc1cc(ccc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC(=O)CCC)OC InChI=1S/C27H30O10/c1-7-9-20(28)35-17-13-15(11-12-16(17)31-3)24-27(34-6)23(30)22-18(36-24)14-19(32-4)25(33-5)26(22)37-21(29)10-8-2/h11-14H,7-10H2,1-6H3 [5-(5-butanoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] butanoate 514.18 10885755 CHEMBL514284 BXGC0032112 mimengoside B C55H92O22 FOSCLSOVGLTOKV-BLXPMSAXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3[C@H](OC)C=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)C)C)[C@@H]([C@H InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17- (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14R,14aR,14bS)-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3- 1104.61 54586748 CHEMBL1779151 BXGC0032113 Salprzelactone C18H16O4 GSNKNWJVXKWHRK-FSBGKCOPSA-N C[C@H]1COC(=O)[C@@H]1[C@H]1OC(=O)c2c1ccc1c2cccc1C InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-16(13)14-10(2)8-21-17(14)19/h3-7,10,14,16H,8H2,1-2H3/t10-,14-,16-/m0/s1 (3R)-6-methyl-3-[(3S,4R)-4-methyl-2-oxooxolan-3-yl]-3H-benzo[g][2]benzofuran-1-one 296.1 71816414 BXGC0032114 15alpha-Hydroxytomatidine C27H45NO3 FBBNBCYJERUAGT-NFEABTDXSA-N CC1CCC2(NC1)OC1C(C2C)[C@@]2(C(C1O)C1CCC3[C@](C1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15?,16?,17?,18-,19?,20?,21?,22?,23?,24?,25-,26+,27?/m0/s1 431.34 5318361 BXGC0032115 (-)-alpha-Pinene C10H16 GRWFGVWFFZKLTI-IUCAKERBSA-N CC1=CC[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1 (1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene 136.13 440968 CHEMBL3109297 BXGC0032116 elsholtzidiol C10H16O3 GVWLWKOBGSTYTA-UHFFFAOYSA-N OC(C(O)(C)C)Cc1occc1C InChI=1S/C10H16O3/c1-7-4-5-13-8(7)6-9(11)10(2,3)12/h4-5,9,11-12H,6H2,1-3H3 3-methyl-1-(3-methylfuran-2-yl)butane-2,3-diol 184.11 3084495 BXGC0032117 8,17-epoxy-14-deoxyandrographolide C20H30O5 YQZCSRAURNLCEK-WZLKLWACSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CC[C@]1([C@H]2CCC2=CCOC2=O)OC1)C InChI=1S/C20H30O5/c1-18-8-6-16(22)19(2,11-21)14(18)5-9-20(12-25-20)15(18)4-3-13-7-10-24-17(13)23/h7,14-16,21-22H,3-6,8-12H2,1-2H3/t14-,15-,16+,18+,19-,20-/m0/s1 4-[2-[(1S,2R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethyl]-2H-furan-5-one 350.21 44575263 CHEMBL503352 BXGC0032118 28-Noroleana-11,13(18),17(22)-triene-3,21-dione C29H40O2 OZXHGDBEMSKSQT-JFJSVVLASA-N O=C1C=C2CC[C@@]3(C(=C2CC1(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C29H40O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-22H,10-15,17H2,1-7H3/t21-,22+,27-,28+,29+/m0/s1 (4aR,6aR,6bS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,12,14a-octahydro-1H-picene-3,10-dione 420.3 102588576 BXGC0032119 n.a C19H21NO2 XAZRWJYBHVVNMC-UHFFFAOYSA-N C=CC(c1cc2cc3C=CC(Oc3cc2nc1O)(C)C)(C)C InChI=1S/C19H21NO2/c1-6-18(2,3)14-10-13-9-12-7-8-19(4,5)22-16(12)11-15(13)20-17(14)21/h6-11H,1H2,2-5H3,(H,20,21) 295.16 134830748 BXGC0032120 n.a C17H10O6 JSFYLRKWLFOVED-UHFFFAOYSA-N Oc1cc(ccc1O)c1oc2c(c(=O)c1O)ccc1c2cco1 InChI=1S/C17H10O6/c18-11-3-1-8(7-12(11)19)16-15(21)14(20)10-2-4-13-9(5-6-22-13)17(10)23-16/h1-7,18-19,21H 2-(3,4-dihydroxyphenyl)-3-hydroxyfuro[2,3-h]chromen-4-one 310.05 44537939 CHEMBL572458 BXGC0032121 galgravin C22H28O5 JLJAVUZBHSLLJL-UHFFFAOYSA-N COc1cc(ccc1OC)C1OC(C(C1C)C)c1ccc(c(c1)OC)OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3 2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane 372.19 609882 BXGC0032122 manassantin B C41H48O11 GSWZMFDCPMPHDL-BNOKCTPTSA-N COc1cc(ccc1OC(C(c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)OC(C(c1ccc2c(c1)OCO2)O)C InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24?,25?,38?,39?,40+,41+/m1/s1 1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol 716.32 44336028 50147177 CHEMBL321124 BXGC0032123 Chartreusin C32H32O14 PONPPNYZKHNPKZ-RYBWXQSLSA-N CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3O)c(=O)oc5ccc4C)O[C@@H]([C@@H]1O)C InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1 640.18 5281394 CHEMBL1554674 BXGC0032124 2,3-pentanediol C5H12O2 XLMFDCKSFJWJTP-UHFFFAOYSA-N CCC(C(O)C)O InChI=1S/C5H12O2/c1-3-5(7)4(2)6/h4-7H,3H2,1-2H3 pentane-2,3-diol 104.08 123505 BXGC0032125 (-)-Acanthoic Acid C20H30O2 TVHDZSRRHQKNEZ-MGFONVBGSA-N C=C[C@@]1(C)CC=C2[C@H](C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,9,14,16H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14-,16-,18-,19-,20+/m0/s1 (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 302.22 9817887 50241876 CHEMBL512490 BXGC0032126 Alisol A C30H50O5 HNOSJVWYGXOFRP-UNPOXIGHSA-N O[C@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one 490.37 15558616 50130907 CHEMBL467814 BXGC0032127 n.a C30H48O VBJZKTOFAFJBGM-MPQISDEYSA-N CC([C@@H]1CC[C@]2([C@@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C(=O)C=CC1(C)C)C)C InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)17-18-28(6)21(25(20)27)9-10-23-29(28,7)16-12-22-26(3,4)14-13-24(31)30(22,23)8/h13-14,19-23,25H,9-12,15-18H2,1-8H3/t20-,21-,22-,23-,25-,27+,28+,29+,30-/m0/s1 424.37 BXGC0032128 Cyclonataminol C28H48N2O2 KQPMIGNYSJUHRD-VQKBPVDWSA-N CN([C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@@H]2[C@]3(C1)C[C@@H](O)[C@@H](C2(C)C)N(C)C)C)C)C InChI=1S/C28H48N2O2/c1-17(29(6)7)22-18(31)14-26(5)21-11-10-20-24(2,3)23(30(8)9)19(32)15-28(20)16-27(21,28)13-12-25(22,26)4/h10-11,17-23,31-32H,12-16H2,1-9H3/t17-,18+,19+,20-,21-,22-,23-,25+,26-,27-,28+/m0/s1 444.37 53316925 50335586 CHEMBL1651044 BXGC0032129 1,3-Benzenediol, 5-(10-phenyldecyl)- C22H30O2 DOAKROJPUDWPEL-UHFFFAOYSA-N Oc1cc(CCCCCCCCCCc2ccccc2)cc(c1)O InChI=1S/C22H30O2/c23-21-16-20(17-22(24)18-21)15-9-6-4-2-1-3-5-8-12-19-13-10-7-11-14-19/h7,10-11,13-14,16-18,23-24H,1-6,8-9,12,15H2 5-(10-phenyldecyl)benzene-1,3-diol 326.22 44575634 CHEMBL479019 BXGC0032130 Diethyl Carbonate C5H10O3 OIFBSDVPJOWBCH-UHFFFAOYSA-N CCOC(=O)OCC InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 diethyl carbonate 118.06 7766 CHEMBL1533495 BXGC0032131 Cauloside D C53H86O22 UEHILKCNLIKLEV-LXABABOZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O) InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)1 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexam 1074.56 21630094 50322750 CHEMBL538919 BXGC0032132 geniposidic acid C16H22O10 ZJDOESGVOWAULF-OGJQONSISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 374.12 443354 CHEMBL460031 BXGC0032133 n.a C21H22O6 QEQFJQHKUGWUJK-SFHVURJKSA-N COc1cc(O)c2c(c1C(=O)C=Cc1ccc(cc1)O)OC([C@H](C2)O)(C)C InChI=1S/C21H22O6/c1-21(2)18(25)10-14-16(24)11-17(26-3)19(20(14)27-21)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/t18-/m0/s1 370.14 BXGC0032134 n.a C32H50O5 CIUCHIGIQYHQCU-BAEOHRLUSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)C(=O)OC)O)(C)C InChI=1S/C32H50O5/c1-27(2)15-17-32(26(35)37-8)18-16-29(4)20(21(32)19-27)9-10-22-28(3)13-12-24(33)31(6,25(34)36-7)23(28)11-14-30(22,29)5/h9,21-24,33H,10-19H2,1-8H3/t21-,22+,23+,24-,28+,29+,30+,31+,32-/m0/s1 514.37 BXGC0032135 Justicidin-E C20H12O6 VSMWRDYVLPCABE-UHFFFAOYSA-N O=C1OCc2c1cc1cc3OCOc3cc1c2c1ccc2c(c1)OCO2 InChI=1S/C20H12O6/c21-20-13-3-11-5-17-18(26-9-25-17)6-12(11)19(14(13)7-22-20)10-1-2-15-16(4-10)24-8-23-15/h1-6H,7-9H2 5-(1,3-benzodioxol-5-yl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 348.06 363128 50280961 CHEMBL304236 BXGC0032136 9-Deacetyl-9-benzoyl-10-debenzoyltaxchinin A C31H40O10 ZJRNRUMUBVLZKF-SRXXEXFGSA-N CC(=O)O[C@H]1C[C@H](O)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)C1=C(C)[C@H](C[C@]1([C@H]2OC(=O)C)C(O)(C)C)O InChI=1S/C31H40O10/c1-15-20(34)13-22(39-17(3)32)30(7)24(15)26(40-18(4)33)31(29(5,6)38)14-21(35)16(2)23(31)25(36)27(30)41-28(37)19-11-9-8-10-12-19/h8-12,20-22,24-27,34-36,38H,1,13-14H2,2-7H3/t20-,21-,22-,24-,25+,26-,27-,30+,31-/m0/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate 572.26 5316351 BXGC0032137 Shizukaol F C40H44O13 XOCHXEVAPBOSPH-RCNNXFIWSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C=C(\C)/COC(=O)CCC(=O)OC1)[C@@H]1[C@H]2C1)C)/C InChI=1S/C40H44O13/c1-16-8-29(43)52-15-39(48)24-11-23(24)37(3)25(39)12-22-20(14-51-28(42)7-6-27(41)50-13-16)36(47)53-40(22)26(37)10-19-18-9-21(18)38(4)31(19)32(40)30(33(44)34(38)45)17(2)35(46)49-5/h8,18,21,23-26,32,34,45,48H,6-7,9-15H2,1-5H3/b16-8+,30-17- 732.28 56681897 CHEMBL1813268 BXGC0032138 Epijuvabiol C16H28O3 KVQQCXYORPHUQU-YDHLFZDLSA-N COC(=O)C1=CC[C@@H](CC1)[C@H](C[C@H](CC(C)C)O)C InChI=1S/C16H28O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,11-13,15,17H,5-6,8-10H2,1-4H3/t12-,13-,15-/m0/s1 methyl (4R)-4-[(2S,4S)-4-hydroxy-6-methylheptan-2-yl]cyclohexene-1-carboxylate 268.2 14396628 BXGC0032139 Salasone A C30H48O3 SFQIROXRVOZPDS-AOTSYCJBSA-N OC[C@@]12C(=O)C[C@@]3([C@H]([C@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@H]2CCC(=O)[C@@H]1C)C)C)CC(CC3)(C)C)C InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)14-15-29(7)23-16-25(2,3)12-13-26(23,4)17-24(33)30(22,29)18-31/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23+,26+,27+,28-,29-,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-6b-(hydroxymethyl)-4,4a,6a,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,7-dione 456.36 21589703 BXGC0032140 n.a C20H24O4 AVDQDLSGSIPLPN-OAHLLOKOSA-N COc1cc2CCCC[C@H](CCc3cc(c(c1O)c2)c(O)cc3)O InChI=1S/C20H24O4/c1-24-19-12-14-4-2-3-5-15(21)8-6-13-7-9-18(22)16(10-13)17(11-14)20(19)23/h7,9-12,15,21-23H,2-6,8H2,1H3/t15-/m1/s1 328.17 BXGC0032141 cannabichromenate C22H30O4 HRHJHXJQMNWQTF-UHFFFAOYSA-M CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1C(=O)O)[O-] InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)/p-1 6-carboxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-olate 357.21 54740355 BXGC0032142 Cannabichromenic acid C22H30O4 HRHJHXJQMNWQTF-UHFFFAOYSA-N CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1C(=O)O)O InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25) 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-6-carboxylic acid 358.21 3084339 BXGC0032143 Callitrin C15H22O2 HHMGIPSZHRMYCD-HVNMYJMUSA-N C=C[C@@]1(C)C[C@H]2OC(=O)[C@@H]([C@H]2C[C@@H]1C(=C)C)C InChI=1S/C15H22O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,10-13H,1-2,7-8H2,3-5H3/t10-,11-,12-,13-,15+/m1/s1 (3R,3aR,5R,6R,7aR)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one 234.16 14038380 BXGC0032144 Huajiaosimuline C20H25NO3 JEYMMXXYHADRSB-UHFFFAOYSA-N O=C(C(C)C)CCC1(C)CCc2c(O1)c1ccccc1n(c2=O)C InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-8,13H,9-12H2,1-4H3 2,6-dimethyl-2-(4-methyl-3-oxopentyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one 327.18 44559731 CHEMBL513567 BXGC0032145 Pelargoniin D C27H24O19 YLWUMIWVHGNITI-OEOSBFPNSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C(c1c(C=O)oc(=O)c2c1c(O)c(O)c(c2)O)CC(=O)O InChI=1S/C27H24O19/c28-5-13-16(17-8(25(41)43-13)3-12(32)19(36)21(17)38)9(4-15(33)34)26(42)45-23-22(39)20(37)14(6-29)44-27(23)46-24(40)7-1-10(30)18(35)11(31)2-7/h1-3,5,9,14,20,22-23,27,29-32,35-39H,4,6H2,(H,33,34)/t9?,14-,20-,22+,23-,27+/m1/s1 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid 652.09 102509861 BXGC0032146 (2S,3S)-2,3-Dihydro-2alpha-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuran-1-propanol triacetate C26H30O9 GZYBRZKGRORIHQ-PXDATVDWSA-N COc1cc(CCCOC(=O)C)cc2c1O[C@@H]([C@@H]2COC(=O)C)c1ccc(c(c1)OC)OC(=O)C InChI=1S/C26H30O9/c1-15(27)32-10-6-7-18-11-20-21(14-33-16(2)28)25(35-26(20)24(12-18)31-5)19-8-9-22(34-17(3)29)23(13-19)30-4/h8-9,11-13,21,25H,6-7,10,14H2,1-5H3/t21-,25-/m1/s1 3-[(2S,3S)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl acetate 486.19 101932602 BXGC0032147 Licorice saponin H2 C42H62O16 LPLVUJXQOOQHMX-ZKXOMTPPSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-c 822.4 12889143 BXGC0032148 grayanotoxin II C20H32O5 KEOQZUCOGXIEQR-LXFHFZRZSA-N C=C1[C@@H]2CC[C@@H]3[C@H]([C@@]2(C[C@H]([C@]2([C@H]1C[C@@H](C2(C)C)O)O)O)C[C@@]3(C)O)O InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1 352.22 14060930 CHEMBL453542 BXGC0032149 n.a C20H20O8 NRFPVHCAFULBFH-JHCBRJMXSA-N O=C1O[C@H](C[C@@]2(C1=C[C@H](O)[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 InChI=1S/C20H20O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-5,7,10-15,21,24H,6H2,1-2H3/t10-,11+,12-,13+,14+,15+,18-,19-,20+/m1/s1 388.12 BXGC0032150 (E)-Astringin C20H22O9 PERPNFLGJXUDDW-CUYWLFDKSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 406.13 5281712 CHEMBL358769 BXGC0032151 Lanatoside B C49H76O20 XVAPNQFQPDAROQ-SFGUTKSQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)OC2CC[C@]3(C(C2)CC[C@@H]2[C@@H]3CC[C@]3(C2(O)CC([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23, [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(8R,9S,10S,13R,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2- 984.49 5284581 BXGC0032152 n.a C15H24O DWUYGFWOANEJRE-BTCPNLIFSA-N C=C1CC[C@H](O)/C(=C/C[C@@H]2[C@H]1CC2(C)C)/C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5+/t12-,13+,14-/m0/s1 220.18 BXGC0032153 hypolaetin-8-glucoside C21H20O12 LQSNPVIQIPKOGP-OACYRQNASA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-14-16(28)17(29)18(30)21(32-14)33-19-12(27)4-10(25)15-11(26)5-13(31-20(15)19)7-1-2-8(23)9(24)3-7/h1-5,14,16-18,21-25,27-30H,6H2/t14-,16-,17+,18-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 5318255 CHEMBL4097078 BXGC0032154 n.a C34H44O19 XPLMUADTACCMDJ-UJIDNEIWSA-N O=C(O[C@H]1[C@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C34H44O19/c1-14-24(41)26(43)28(45)34(50-14)53-31-29(46)33(47-9-8-16-3-6-18(36)20(38)11-16)51-22(13-49-32-27(44)25(42)21(39)12-48-32)30(31)52-23(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24 756.25 BXGC0032155 Spicatanol C20H26O4 KJASBNIUXGTDRP-GDJISRORSA-N O=C1O[C@H](C(=C1)/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C)O InChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,17-18,23H,5,8-9H2,1-4H3/b7-6+/t14-,17-,18+,20+/m0/s1 (2R)-3-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one 330.18 42630816 CHEMBL467675 BXGC0032156 Isocampneoside I C30H38O16 DEEKDIJUYMOYHW-FAPGXYGISA-N COC(c1ccc(c(c1)O)O)CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O16/c1-13-23(36)25(38)26(39)30(44-13)46-28-24(37)21(12-42-22(35)8-4-14-3-6-16(31)18(33)9-14)45-29(27(28)40)43-11-20(41-2)15-5-7-17(32)19(34)10-15/h3-10,13,20-21,23-34,36-40H,11-12H2,1-2H3/b8-4+/t13-,20?,21+,23-,24+,25+,26+,27+,28-,29+,30-/m [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 654.22 101849132 BXGC0032157 Trehalose dihydrate C12H22O11.2H2O DPVHGFAJLZWDOC-PVXXTIHASA-N OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O.O.O InChI=1S/C12H22O11.2H2O/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12;;/h3-20H,1-2H2;2*1H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-;;/m1../s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate 342.12 181978 CHEMBL3188936 BXGC0032158 Bisflavanol C C30H26O14 JIKBRFADDZWEEO-UHFFFAOYSA-N Oc1ccc2c(c1)OC(C(C2)O)c1c(cc(c(c1O)O)O)c1cc(O)c(c(c1C1Oc2c(O)c(O)cc(c2CC1O)O)O)O InChI=1S/C30H26O14/c31-10-2-1-9-3-18(36)29(43-20(9)4-10)21-11(5-15(33)23(38)26(21)41)12-6-16(34)24(39)27(42)22(12)30-19(37)7-13-14(32)8-17(35)25(40)28(13)44-30/h1-2,4-6,8,18-19,29-42H,3,7H2 2-[6-[2-(3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl)-3,4,5-trihydroxyphenyl]-2,3,4-trihydroxyphenyl]-3,4-dihydro-2H-chromene-3,5,7,8-tetrol 610.13 101942668 BXGC0032159 n.a C7H14O6 DSCFFEYYQKSRSV-GESKJZQWSA-N CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1 194.08 BXGC0032160 niga-ichigoside F1 C36H58O11 WKKBYJLXSKPKSC-KWWNYLJESA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@@H]([C@H]([C@@]2(C)CO)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29-,31-,3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aR,6aS,6bR,8aR,9R,10S,11S,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 44566341 BXGC0032161 E-7-Tetradecenol C14H28O QXYAJPQXTGQWRU-BQYQJAHWSA-N CCCCCC/C=C/CCCCCCO InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,15H,2-6,9-14H2,1H3/b8-7+ (E)-tetradec-7-en-1-ol 212.21 5362726 BXGC0032162 r-2-Viniferin C56H42O12 XAXVWWYPKOGXSY-PVFNKAEGSA-N Oc1ccc(cc1)[C@@H]1[C@H](c2cc(ccc2O)/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2cc(O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,4 906.27 44251742 BXGC0032163 heptemerone G C22H30O4 ARPMJUSHFPKJRY-YPVJZLTNSA-N O=CC1=C2C=C3C(=O)C[C@@H]([C@]3(CC[C@@]2(CC[C@@H]1OC(=O)C)C)C)C(C)C InChI=1S/C22H30O4/c1-13(2)16-11-19(25)18-10-17-15(12-23)20(26-14(3)24)6-7-21(17,4)8-9-22(16,18)5/h10,12-13,16,20H,6-9,11H2,1-5H3/t16-,20+,21+,22-/m1/s1 [(3R,3aR,5aR,8S)-9-formyl-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulen-8-yl] acetate 358.21 11222082 BXGC0032164 n.a C55H92O23 MAAMQCRKQCCEPR-HUCWWLOSSA-N OC[C@H]1O[C@@H](O[C@@H](C(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)C)CC[C@H]([C@H]2[C@@H](OC(=O)C)C[C@@]3([C@]2(C)CC[C@@]24[C@H]3C[C@@H]([C@@H]3[C@]4(C2)CC[C@@H](C3(C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C InChI=1S/C55H92O23/c1-22(11-12-32(77-49-44(69)40(65)37(62)29(19-56)75-49)51(7,8)78-46-41(66)36(61)26(58)20-70-46)33-28(73-25(4)57)18-53(10)30-17-27(74-47-42(67)38(63)34(59)23(2)71-47)45-50(5,6)31(76-48-43(68)39(64)35(60)24(3)72-48)13-14-55(45)21-54(30,55) 1120.6 BXGC0032165 Icariside B9 C19H32O7 PCUDAQRRXUJHQH-OBRKIGFESA-N OC[C@H]1O[C@@H](O[C@@H]2CCC(=C(C2(C)C)CCC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O7/c1-10-5-8-14(19(3,4)12(10)7-6-11(2)21)26-18-17(24)16(23)15(22)13(9-20)25-18/h13-18,20,22-24H,5-9H2,1-4H3/t13-,14-,15-,16+,17-,18+/m1/s1 4-[(5R)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one 372.21 11968607 BXGC0032166 Cyclo-L-Pro-L-Tyr C14H16N2O3 LSGOTAXPWMCUCK-RYUDHWBXSA-N Oc1ccc(cc1)C[C@@H]1N=C(O)[C@H]2N(C1=O)CCC2 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1 (3S,8aS)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 260.12 119404 DB04520 TYP CHEMBL359788 BXGC0032167 n.a C10H14O2 SCOUWBAKHRYTBW-SECBINFHSA-N O=CC1=CC=C([C@H](C1(C)C)O)C InChI=1S/C10H14O2/c1-7-4-5-8(6-11)10(2,3)9(7)12/h4-6,9,12H,1-3H3/t9-/m1/s1 166.1 BXGC0032168 n.a C15H22O2 VJTLYZMVAHGVGD-NNOXNVAKSA-N C=C[C@](C/C=C/C(=C/C(=O)C=C(C)C)/C)(O)C InChI=1S/C15H22O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6-8,10-11,17H,1,9H2,2-5H3/b8-7+,13-11+/t15-/m1/s1 234.16 BXGC0032169 Sedoheptulose C7H14O7 HSNZZMHEPUFJNZ-UHFFFAOYSA-N OCC(C(C(C(C(=O)CO)O)O)O)O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2 1,3,4,5,6,7-hexahydroxyheptan-2-one 210.07 102926 BXGC0032170 AVSOQCFDBGCSRU-UHFFFAOYSA-N C19H30O4Si AVSOQCFDBGCSRU-UHFFFAOYSA-N CCCCC(COC(=O)c1ccccc1C(=O)O[Si](C)(C)C)CC InChI=1S/C19H30O4Si/c1-6-8-11-15(7-2)14-22-18(20)16-12-9-10-13-17(16)19(21)23-24(3,4)5/h9-10,12-13,15H,6-8,11,14H2,1-5H3 1-O-(2-ethylhexyl) 2-O-trimethylsilyl benzene-1,2-dicarboxylate 350.19 91735738 BXGC0032171 n.a C14H18O KIZXBPVAPQXAMH-LLVKDONJSA-N CC([C@H]1CCC(=O)c2c1cc(C)cc2)C InChI=1S/C14H18O/c1-9(2)11-6-7-14(15)12-5-4-10(3)8-13(11)12/h4-5,8-9,11H,6-7H2,1-3H3/t11-/m1/s1 202.14 BXGC0032172 (3-(2',4'-dihydroxy-benzyl)-5,7-dihydroxy-chroman-4-one) C16H14O6 GAAPRCAFLGLOJU-UHFFFAOYSA-N Oc1ccc(c(c1)O)CC1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C16H14O6/c17-10-2-1-8(12(19)4-10)3-9-7-22-14-6-11(18)5-13(20)15(14)16(9)21/h1-2,4-6,9,17-20H,3,7H2 3-[(2,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 302.08 16091947 BXGC0032173 Veratroylzygadenine C36H51NO10 LQZYJVWXEFXUJG-DWUCXNBESA-N COc1cc(ccc1OC)C(=O)O[C@H]1CC[C@]2(C3[C@@]1(O)O[C@]12C[C@@H]2[C@@](C1CC3)(O)[C@@H](O)[C@@H]([C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)C InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20-,21-,24?,25?, 657.35 6419927 BXGC0032174 2-Hydroxyadipic acid C6H10O5 OTTXIFWBPRRYOG-SCSAIBSYSA-N OC(=O)CCC[C@H](C(=O)O)O InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/t4-/m1/s1 (2R)-2-hydroxyhexanedioic acid 162.05 9855559 BXGC0032175 4-pentylphenol C11H16O ZNPSUQQXTRRSBM-UHFFFAOYSA-N CCCCCc1ccc(cc1)O InChI=1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3 4-pentylphenol 164.12 26975 CHEMBL153388 BXGC0032176 grasshopper ketone C13H20O3 QMXLZUOHZGYGDY-JBGXHEPSSA-N CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6?,10-,13+/m0/s1 4-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]but-3-en-2-one 224.14 13922639 CHEMBL4215207 BXGC0032177 n.a C23H32O9 DYLLAMCKQXNEAV-DJIPIYEQSA-N CC(=O)OC[C@H]1O[C@@H](O[C@]2(C)CC[C@@H]3[C@H]2C[C@H]2[C@@H](C=C3C)OC(=O)C2=C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H32O9/c1-10-7-16-14(11(2)21(28)30-16)8-15-13(10)5-6-23(15,4)32-22-20(27)19(26)18(25)17(31-22)9-29-12(3)24/h7,13-20,22,25-27H,2,5-6,8-9H2,1,3-4H3/t13-,14+,15+,16+,17+,18+,19-,20+,22-,23+/m0/s1 452.2 BXGC0032178 n.a C41H70O13 NTAGUZJPWDAQFP-ROSRTFAZSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C41H70O13/c1-20(2)10-9-14-40(7,54-36-33(49)31(47)30(46)25(53-36)19-52-35-32(48)29(45)24(43)18-51-35)27-13-15-39(6)21-11-12-26-37(3,4)34(50)23(42)17-38(26,5)22(21)16-28(44)41(27,39)8/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,26+,27-,28 770.48 BXGC0032179 Onjixanthone II C15H12O7 MEDZADGBRDMLGM-UHFFFAOYSA-N COc1cc2c(cc1O)oc1c(c2=O)c(O)c(c(c1)O)OC InChI=1S/C15H12O7/c1-20-10-3-6-9(4-7(10)16)22-11-5-8(17)15(21-2)14(19)12(11)13(6)18/h3-5,16-17,19H,1-2H3 1,3,6-trihydroxy-2,7-dimethoxyxanthen-9-one 304.06 5320291 CHEMBL4071340 BXGC0032180 Orthosiphol O C38H44O11 MTXOFPKHBDQARM-OFUWLHILSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C38H44O11/c1-8-36(6)20-25(41)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(48-32(42)23-15-11-9-12-16-23)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 [(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3,9-diacetyloxy-4-benzoyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] benzoate 676.29 10032464 CHEMBL500763 BXGC0032181 Sibiricose A4 C34H42O19 HDKAQDYJCHFCIH-KEVYWWLWSA-N OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)O)O InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)40)5-7-24(38)50-31-23(14-36)49-33(30(44)29(31)43)53-34(15-37)32(28(42)22(13-35)52-34)51-25(39)8-6-17-11-20(47-3)27(41)21(12-17)48-4/h5-12,22-23,28-33,35-37,40-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-, [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 754.23 10533120 BXGC0032182 Oxaloterpin C C22H33NO4 CXFLMGBDJGYAAS-OIRDONMBSA-N ONC(=O)C(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@H]1C2=CC[C@](C1)(C)C=C)C InChI=1S/C22H33NO4/c1-6-21(4)11-9-15-14(13-21)7-8-16-20(2,3)17(10-12-22(15,16)5)27-19(25)18(24)23-26/h6,9,14,16-17,26H,1,7-8,10-13H2,2-5H3,(H,23,24)/t14-,16+,17+,21-,22-/m0/s1 [(2R,4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl] 2-(hydroxyamino)-2-oxoacetate 375.24 24178994 BXGC0032183 8-oxotetrahydrothalifendine C19H17NO5 XSILRSUKELEZIF-UHFFFAOYSA-N COc1c(O)ccc2c1C(=O)N1C(C2)c2cc3OCOc3cc2CC1 InChI=1S/C19H17NO5/c1-23-18-14(21)3-2-11-6-13-12-8-16-15(24-9-25-16)7-10(12)4-5-20(13)19(22)17(11)18/h2-3,7-8,13,21H,4-6,9H2,1H3 339.11 470416 CHEMBL463527 BXGC0032184 3-Ethylbenzaldehyde C9H10O LLYXUFQXCNIGDG-UHFFFAOYSA-N CCc1cccc(c1)C=O InChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3 3-ethylbenzaldehyde 134.07 118623 BXGC0032185 Protopanaxatriol C30H52O4 SHCBCKBYTHZQGZ-XUIOTSDSSA-N CC(=CCC[C@](C1CC[C@@]2([C@H]1[C@H](O)C[C@@H]1[C@]2(C)C[C@@H]([C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21+,22+,23+,24-,25-,27-,28-,29+,30-/m1/s1 (3S,5S,6S,8S,9S,10R,12R,13S,14R)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 476.39 51066493 BXGC0032186 Dihydro Isoferulic Acid 3-O-Sulfate C10H12O7S QZIYZVFIROFZCV-UHFFFAOYSA-N COc1ccc(cc1OS(=O)(=O)O)CCC(=O)O InChI=1S/C10H12O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13,14)15/h2,4,6H,3,5H2,1H3,(H,11,12)(H,13,14,15) 3-(4-methoxy-3-sulfooxyphenyl)propanoic acid 276.03 49844179 BXGC0032187 Hosenkoside F C47H80O19 XSQFDXNJFMCRGJ-MIFLXDTDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H80O19/c1-22(18-60-40-37(58)34(55)32(53)26(16-48)63-40)25-8-13-47(21-62-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(44(3,20-50)28(43)9-12-46(29,45)5)65-42-38(35(56)33(54)27(17-49)64-42)66-41-36(57)31(52)24(51)19-61-41/h22-42,48-59H,6-21H2,1 (2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8, 948.53 102004892 BXGC0032188 Japoangelol B C34H40O8 NSWJSXKALYPPSU-SSZFMOIBSA-N CCCCCCC/C=C\C(C#CC#CC(OC(C(COc1c2occc2c(c2c1oc(=O)cc2)OC)O)(C)C)C=C)O InChI=1S/C34H40O8/c1-6-8-9-10-11-12-13-16-24(35)17-14-15-18-25(7-2)42-34(3,4)28(36)23-40-33-31-27(21-22-39-31)30(38-5)26-19-20-29(37)41-32(26)33/h7,13,16,19-22,24-25,28,35-36H,2,6,8-12,23H2,1,3-5H3/b16-13- 9-[2-hydroxy-3-[(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one 576.27 10483256 BXGC0032189 neotanshinlactone C17H12O3 LGZUUBFLEYOEEX-UHFFFAOYSA-N Cc1cccc2c1ccc1c2oc(=O)c2c1occ2C InChI=1S/C17H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)20-17(18)14-10(2)8-19-16(13)14/h3-8H,1-2H3 264.08 10264769 CHEMBL364132 BXGC0032190 knoxiadin C16H12O6 MLKLZFRZXUMLOU-UHFFFAOYSA-N COc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(c(c1)O)C InChI=1S/C16H12O6/c1-6-9(17)5-8-12(13(6)18)14(19)7-3-4-10(22-2)16(21)11(7)15(8)20/h3-5,17-18,21H,1-2H3 1,3,5-trihydroxy-6-methoxy-2-methylanthracene-9,10-dione 300.06 127173 BXGC0032191 6-Methyloctan-1-ol C9H20O WWRGKAMABZHMCN-UHFFFAOYSA-N OCCCCCC(CC)C InChI=1S/C9H20O/c1-3-9(2)7-5-4-6-8-10/h9-10H,3-8H2,1-2H3 6-methyloctan-1-ol 144.15 520908 BXGC0032192 (S)-Laudanine C20H25NO4 MPYHGNAJOKCMAQ-INIZCTEOSA-N COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1 5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenol 343.18 821396 CHEMBL251625 BXGC0032193 Yadanzioside A C32H44O16 QDQJWSSPAMZRIA-TUHDNREHSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h8,11-13,15-16,19-26,28,33,36-40H,6-7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22 684.26 101659157 BXGC0032194 toosendanin C30H38O11 NAHTXVIXCMUDLF-RFNFAWMESA-N CC(=O)O[C@H]1C(=O)[C@@H]2[C@@]34CO[C@H]([C@]([C@@H]4C[C@H]([C@]2([C@@]24[C@]1(C)[C@@H](C[C@H]4O2)c1ccoc1)C)O)([C@@H](C[C@@H]3O)OC(=O)C)C)O InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,3 574.24 9851101 CHEMBL503044 BXGC0032195 Rel-1Alpha,3Beta-Dihydroxy-Olean-18-Ene C30H50O2 KDVPRLJVCKYSQH-VTNDHLKMSA-N O[C@H]1C[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1(C3=CC(C)(C)CC1)C)(C)C InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h18-19,21-24,31-32H,9-17H2,1-8H3/t19-,21+,22+,23+,24+,27-,28-,29-,30+/m1/s1 (1S,3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene-1,3-diol 442.38 57391286 CHEMBL1956940 BXGC0032196 (1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-1,11-Bis(benzoyloxy)-2,5,8,8-tetramethyl-3a,4-diacetoxy-12-(hydroxymethyl)-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-9-one C38H44O10 ADONXPDCJFWYAQ-KMXGTDMESA-N OC/C/1=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C[C@]2(OC(=O)C)[C@H](OC(=O)C)[C@H](C)/C=C/C(C(=O)C[C@H]1OC(=O)c1ccccc1)(C)C)C InChI=1S/C38H44O10/c1-23-17-18-37(5,6)32(42)20-31(46-35(43)27-13-9-7-10-14-27)29(22-39)19-30-33(47-36(44)28-15-11-8-12-16-28)24(2)21-38(30,48-26(4)41)34(23)45-25(3)40/h7-19,23-24,30-31,33-34,39H,20-22H2,1-6H3/b18-17+,29-19+/t23-,24-,30+,31-,33+,34-,38-/m1 660.29 24879541 CHEMBL454692 BXGC0032197 shikonin C16H16O5 NEZONWMXZKDMKF-UHFFFAOYSA-N CC(=CCC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3 5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione 288.1 5208 178090 CHEMBL29285 BXGC0032198 n.a C46H78O19 IWCHFVSWODZHFO-MOYLEXKYSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C46H78O19/c1-19(18-59-41-38(56)36(54)33(51)29(16-47)62-41)9-12-46(58-6)20(2)31-28(65-46)14-25-23-8-7-22-13-27(26(49)15-45(22,5)24(23)10-11-44(25,31)4)61-43-40(37(55)34(52)30(17-48)63-43)64-42-39(57)35(53)32(50)21(3)60-42/h19-43,47-57H,7-18H2,1-6H 934.51 BXGC0032199 Bullatacin C36H64O7 PJQMINRIJUCTIZ-FKONRUPGSA-N CCCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@@H]1CC[C@H](O1)[C@@H](CCCCCCCCCC(CC1=CC(OC1=O)C)O)O)O InChI=1S/C36H64O7/c1-3-4-5-6-7-10-13-16-19-30(38)32-21-23-34(42-32)35-24-22-33(43-35)31(39)20-17-14-11-8-9-12-15-18-29(37)26-28-25-27(2)41-36(28)40/h25,27,29-35,37-39H,3-24,26H2,1-2H3/t27?,29?,30-,31-,32+,33+,34+,35+/m1/s1 4-[(12R)-2,12-dihydroxy-12-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one 608.47 46905041 50366820 CHEMBL1159657 BXGC0032200 nectandrin A C21H26O5 YPQNDHHCUQGPFN-QVEMZERUSA-N COc1cc(ccc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13+,20-,21+/m1/s1 4-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 358.18 156516 BXGC0032201 Nudicaulidine C24H39NO6 HJKCJRMDRQXXHH-FCXNFKKQSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(C)CC[C@@H]3OC)O InChI=1S/C24H39NO6/c1-6-25-11-21(2)8-7-15(30-4)23-13-9-12-14(29-3)10-22(27,16(13)17(12)26)24(28,20(23)25)19(31-5)18(21)23/h12-20,26-28H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1 437.28 101625137 BXGC0032202 peiminine C27H43NO3 IQDIERHFZVCNRZ-YUYPDVIUSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 429.32 167691 BXGC0032203 1',2'-dihydro-2',6-dihydroxyrotenone C23H24O8 NSFCLBVWJYYZMR-DNVFCKCGSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(O)(C)C InChI=1S/C23H24O8/c1-22(2,25)18-7-12-14(30-18)6-5-11-20(12)31-19-10-29-15-9-17(28-4)16(27-3)8-13(15)23(19,26)21(11)24/h5-6,8-9,18-19,25-26H,7,10H2,1-4H3/t18-,19-,23-/m1/s1 428.15 134875 CHEMBL515078 BXGC0032204 Foresaconitine C35H49NO9 LYUPEIXJYAJCHL-RMQZIYKOSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccc(cc2)OC)[C@H](C1)OC)OC(=O)C)OC InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31?,33+,34-,35+/m1/s1 627.34 20055981 BXGC0032205 Nigrolineaxanthone V C24H24O6 OCYZJBDJUYIHMM-UHFFFAOYSA-N COc1cc(O)c2c(c1CC=C(C)C)oc1c(c2=O)cc2c(c1O)OC(C=C2)(C)C InChI=1S/C24H24O6/c1-12(2)6-7-14-17(28-5)11-16(25)18-19(26)15-10-13-8-9-24(3,4)30-21(13)20(27)23(15)29-22(14)18/h6,8-11,25,27H,7H2,1-5H3 7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 408.16 11553272 BXGC0032206 cinerubine B C42H51NO16 ZBDDFHXUDIPRSM-DQCCILMQSA-N COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]2[C@H](C1)O[C@@H]1[C@H](O2)O[C@H](C(=O)C1)C)O)C(=O)c1c(C3=O)c(O)ccc1O InChI=1S/C42H51NO16/c1-8-42(51)15-27(30-19(34(42)40(50)52-7)11-20-31(36(30)48)37(49)33-23(45)10-9-22(44)32(33)35(20)47)57-28-12-21(43(5)6)38(17(3)53-28)58-29-14-25-39(18(4)54-29)59-41-26(56-25)13-24(46)16(2)55-41/h9-11,16-18,21,25-29,34,38-39,41,44-45,48, methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-5-[[(2S,4aS,5aS,7S,9S,9aR,10aR)-2,9-dimethyl-3-oxo-4,4a,5a,6,7,9,9a,10a-octahydrodipyrano[4,2-a:4',3'-e][1,4]dioxin-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1 825.32 73593 BXGC0032207 Disogenin C27H42O3 WQLVFSAGQJTQCK-VKROHFNGSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 414.31 99474 CHEMBL412437 BXGC0032208 Isodomoic acid F C15H21NO6 VZFRNCSOCOPNDB-LNVQSPMDSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C/C=C\[C@H](C(=O)O)C)/C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4+/t9-,10+,11-,13+/m1/s1 (2S,3S,4S)-4-[(2E,4Z,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 311.14 101790920 BXGC0032209 Aldohypaconitine C33H43NO11 ZPCBLJIREWOBMS-HYWQDQHISA-N COC[C@]12CCC(C34[C@@H]2C(OC)C(C3N(C1)C=O)[C@@]1(C2C4C[C@@](C2OC(=O)c2ccccc2)([C@H](C1O)OC)O)OC(=O)C)OC InChI=1S/C33H43NO11/c1-17(36)45-33-21-19(13-31(39,28(43-5)26(33)37)27(21)44-29(38)18-9-7-6-8-10-18)32-20(41-3)11-12-30(15-40-2)14-34(16-35)25(32)22(33)23(42-4)24(30)32/h6-10,16,19-28,37,39H,11-15H2,1-5H3/t19?,20?,21?,22?,23?,24-,25?,26?,27?,28+,30+,31-,32 629.28 5317220 BXGC0032210 n.a C18H38 LBWPYRZGHYVSEL-ROUUACIJSA-N CCCCC[C@@H](CCC[C@H](CCCC(C)C)C)C InChI=1S/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3/t17-,18-/m0/s1 (6S,10S)-2,6,10-trimethylpentadecane 254.3 97300755 BXGC0032211 n.a C29H48O2 HMMVBUVVQLUGQA-CFLIYZTGSA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20+,22+,23-,24-,25+,26-,28-,29-/m1/s1 428.37 BXGC0032212 Sarcandrolide D C37H42O12 FYTGVSJFROTUKO-FFTXOPGASA-N C/C=C(/C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(COC(=O)C)C(=O)O[C@@]31[C@H]2C[C@]1(C2=C3C3=C(C)C(=O)O[C@]3(O)[C@@H]([C@]2([C@H]2[C@@H]1C2)C)O)O)C)\C InChI=1S/C37H42O12/c1-7-14(2)28(39)47-13-35(44)22-8-19(22)32(5)23(35)10-18-17(12-46-16(4)38)30(41)48-36(18)24(32)11-34(43)21-9-20(21)33(6)27(34)26(36)25-15(3)29(40)49-37(25,45)31(33)42/h7,19-24,31,42-45H,8-13H2,1-6H3/b14-7+/t19-,20-,21+,22+,23-,24+,31-,32 678.27 44627383 CHEMBL1077074 BXGC0032213 Epikatonic acid C30H48O3 JZFSMVXQUWRSIW-IHSKASNOSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@@](C)(CC1)C(=O)O)C)C)C InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23+,26-,27-,28+,29-,30-/m1/s1 (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 456.36 636467 CHEMBL482798 BXGC0032214 6-C-Methylmyricetin 3,4'-dimethyl ether C18H16O8 PDQBGPYEIJEFRK-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)C InChI=1S/C18H16O8/c1-7-9(19)6-12-13(14(7)22)15(23)18(25-3)16(26-12)8-4-10(20)17(24-2)11(21)5-8/h4-6,19-22H,1-3H3 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6-methylchromen-4-one 360.08 44259716 BXGC0032215 n.a C60H98O28 BJVYIZFKHTVRIM-JUSHIPIASA-N OC[C@@H]1O[C@H](OC[C@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@]2([C@@H](C3)[C@@H]3CC=C4[C@@]([C@H]3CC2)(C)CC[C@H](C4)O[C@H]2O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C InChI=1S/C60H98O28/c1-23(21-78-53-46(72)43(69)39(65)34(19-61)82-53)11-16-60(76-8)24(2)37-33(88-60)18-32-30-10-9-28-17-29(12-14-58(28,6)31(30)13-15-59(32,37)7)81-57-52(87-54-47(73)42(68)38(64)25(3)79-54)51(41(67)36(84-57)22-77-27(5)63)86-55-49(75)45(71)50( 1266.62 BXGC0032216 isochlorogenic acid C16H18O9 CWVRJTMFETXNAD-BMNNCGMMSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16+/m1/s1 (1S,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 6436237 BXGC0032217 PHYSALIN Z C28H30O10 JMNMXSXLYDOMTI-INTHQURXSA-N O[C@@H]1CC(=O)[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3([C@@]42O[C@@]21OC[C@@H]1[C@@]([C@@H]4C2=O)(C)C[C@H]3OC1=O)C)C InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-16(23)21(32)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)22(33)37-25/h4-5,8,13-16,18-19,29,34H,6-7,9-11H2,1-3H3/t13-,14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1 526.18 44577484 CHEMBL504052 BXGC0032218 ent-16,18-Dihydroxy-8(14)-pimaren-15-one C20H32O3 UZMHSOXTTHVKPU-UELVWTOYSA-N OCC(=O)[C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1C2(C)CCC[C@]1(C)CO InChI=1S/C20H32O3/c1-18(17(23)12-21)10-7-15-14(11-18)5-6-16-19(2,13-22)8-4-9-20(15,16)3/h11,15-16,21-22H,4-10,12-13H2,1-3H3/t15-,16-,18+,19-,20?/m1/s1 1-[(2S,4aR,8S,8aS)-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone 320.24 5316823 BXGC0032219 (2S,3R,4E,8Z)-1-(beta-D-Glucopyranosyloxy)-2-(palmitoylamino)octadeca-4,8-diene-3-ol C40H75NO8 VCLOTRNDBUPTQD-BASWENMZSA-N CCCCCCCCCCCCCCCC(=N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,33-35,37-40,42-43,45-47H,3-18,20,22-26,28,30-32H2,1-2H3,(H,41,44)/b21-19-,29-27+/ N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide 697.55 11802827 CHEMBL501809 BXGC0032220 n.a C24H34O7 LAMMZPFXVZNLLB-KQWJERSKSA-N CC1=CCC[C@@](C)(O)[C@@H](OC(=O)C)C[C@H]2[C@H]([C@H](C(=CCC1)C)OC(=O)C)OC(=O)C2=C InChI=1S/C24H34O7/c1-14-9-7-11-15(2)21(30-18(5)26)22-19(16(3)23(27)31-22)13-20(29-17(4)25)24(6,28)12-8-10-14/h10-11,19-22,28H,3,7-9,12-13H2,1-2,4-6H3/t19-,20+,21+,22-,24-/m1/s1 434.23 BXGC0032221 (-)-Savinin C20H16O6 CMJGAYUQSLJSCR-GIDUJCDVSA-N O=C1OCC(/C/1=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+ (3E)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one 352.09 5321147 BXGC0032222 Neostenine C17H27NO2 ROIHYOJMCBKEER-FGBMJVKNSA-N CC[C@H]1[C@H]2OC(=O)[C@H]([C@H]2[C@H]2[C@H]3[C@@H]1CCCCN3CC2)C InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,15+,16+/m0/s1 277.2 11536426 BXGC0032223 n.a C42H46O14 NNQCXLXUSLNIPI-KBEQUYCDSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(OC)cc2c(c1OC)C[C@@H]([C@H](O2)c1ccc(c(c1)OC)OC)OC(=O)C)OC(=O)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C42H46O14/c1-21(43)53-35-19-27-30(55-38(35)23-11-14-28(46-4)31(15-23)47-5)20-32(48-6)37(40(27)51-9)36-26-13-12-25(45-3)18-29(26)56-39(42(36)54-22(2)44)24-16-33(49-7)41(52-10)34(17-24)50-8/h11-18,20,35-36,38-39,42H,19H2,1-10H3/t35-,36-,38+,39+,42- 774.29 BXGC0032224 formyl 7E-hexadecenoate C17H32O2 FXCDESKKWMGGON-ZHACJKMWSA-N CCCCCCCC/C=C/CCCCCC(=O)OC InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h10-11H,3-9,12-16H2,1-2H3/b11-10+ methyl (E)-hexadec-7-enoate 268.24 5364431 BXGC0032225 n.a C53H88O23 UGCOEFDGNBCGAH-VDCKUFDZSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2C(=O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)(CC=CC(O)(C)C)O)[C@@H]([C@H]([C@@H] InChI=1S/C53H88O23/c1-23-33(58)36(61)40(65)45(71-23)76-43-42(75-46-41(66)38(63)35(60)28(20-55)73-46)26(57)21-69-47(43)74-31-12-15-50(6)29(49(31,4)5)11-17-51(7)30(50)18-25(56)32-24(10-16-52(32,51)8)53(68,14-9-13-48(2,3)67)22-70-44-39(64)37(62)34(59)27(19-5 1092.57 BXGC0032226 n.a C21H26NO4 LEYPLRBUVJSAAI-AWEZNQCLSA-N COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)[N](C)(C)CC3 InChI=1S/C21H26NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14,23H,8-10H2,1-5H3/t14-/m0/s1 356.19 BXGC0032227 n.a C31H46O4 INXJIILGAQGOED-ACQPDGJHSA-N COC(=O)[C@]12CC[C@@]3(C(=C2CC(C(=O)C1)(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C31H46O4/c1-26(2)17-20-19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-30(22,7)29(19,6)15-16-31(20,18-24(26)33)25(34)35-8/h9-10,21-23,32H,11-18H2,1-8H3/t21-,22+,23-,28-,29+,30+,31+/m0/s1 482.34 BXGC0032228 n.a C24H28O9 MGCSHBHAUBVWRG-MQNSEHHWSA-N OC[C@H]1C[C@@H](Oc2cc(OC)c(c3c2C(=O)C[C@@H](O3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O9/c1-30-18-10-16(32-17-8-13(11-25)20(27)22(29)21(17)28)19-14(26)9-15(12-6-4-3-5-7-12)33-24(19)23(18)31-2/h3-7,10,13,15,17,20-22,25,27-29H,8-9,11H2,1-2H3/t13-,15-,17-,20-,21+,22+/m1/s1 460.17 BXGC0032229 n.a C21H22O7 JTXRNQSIUILDTQ-MPBGBICISA-N COc1cc(ccc1OC)[C@@H]([C@@H](C(=O)C)C)OC(=O)c1ccc2c(c1)OCO2 InChI=1S/C21H22O7/c1-12(13(2)22)20(14-5-7-16(24-3)18(9-14)25-4)28-21(23)15-6-8-17-19(10-15)27-11-26-17/h5-10,12,20H,11H2,1-4H3/t12-,20-/m1/s1 386.14 90682208 CHEMBL3290505 BXGC0032230 claulansine C C19H19NO5 MSZXXYXWADUEOP-RDJZCZTQSA-N COc1c2[nH]c3c(c2cc2c1[C@H](O)[C@H](OC2=O)C(O)(C)C)cccc3 InChI=1S/C19H19NO5/c1-19(2,23)17-15(21)13-11(18(22)25-17)8-10-9-6-4-5-7-12(9)20-14(10)16(13)24-3/h4-8,15,17,20-21,23H,1-3H3/t15-,17-/m0/s1 (3S,4S)-4-hydroxy-3-(2-hydroxypropan-2-yl)-5-methoxy-4,6-dihydro-3H-pyrano[4,3-b]carbazol-1-one 341.13 57409547 CHEMBL2035832 BXGC0032231 Eudesmagnolol C33H44O3 BGHDGRAJSUCRAP-XYORVBSASA-N C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C33H44O3/c1-7-10-23-12-14-28(34)26(20-23)27-21-24(11-8-2)13-15-29(27)36-33(6)18-9-17-32(5)19-16-25(22-30(32)33)31(3,4)35/h7-8,12-15,20-21,25,30,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,30-,32-,33-/m1/s1 2-[2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-5-prop-2-enylphenyl]-4-prop-2-enylphenol 488.33 14587417 BXGC0032232 nonyltetralin C19H30 QMOFHSNOIHJCKA-UHFFFAOYSA-N CCCCCCCCCC1CCCc2c1cccc2 InChI=1S/C19H30/c1-2-3-4-5-6-7-8-12-17-14-11-15-18-13-9-10-16-19(17)18/h9-10,13,16-17H,2-8,11-12,14-15H2,1H3 1-nonyl-1,2,3,4-tetrahydronaphthalene 258.23 583060 BXGC0032233 sarcaglaboside H C21H32O9 IYNKLNZIARHEHE-TTXPBZQJSA-N OC[C@H]1O[C@@H](OC[C@@]2(O)CCC[C@]3([C@H]2CC2=C(C)C(=O)O[C@H]2C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O9/c1-10-11-6-14-20(2,7-12(11)29-18(10)26)4-3-5-21(14,27)9-28-19-17(25)16(24)15(23)13(8-22)30-19/h12-17,19,22-25,27H,3-9H2,1-2H3/t12-,13+,14+,15+,16-,17+,19+,20+,21-/m0/s1 (4aR,5R,8aR,9aS)-5-hydroxy-3,8a-dimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one 428.2 42604490 BXGC0032234 (+)-Cyclosativene C15H24 XBWACJDEQIZTPR-YIZGKYRPSA-N CC([C@@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]1[C@@H]([C@]21C)C3)C)C InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3/t9-,10+,11-,12+,13-,14-,15-/m0/s1 204.19 16212927 BXGC0032235 Cepharanoline C36H36N2O6 VQAWRQZAAIQXHM-IZLXSDGUSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc2c1OCO2)C InChI=1S/C36H36N2O6/c1-37-12-10-23-17-31(40-3)32-19-26(23)27(37)15-22-6-9-29(39)30(16-22)43-25-7-4-21(5-8-25)14-28-34-24(11-13-38(28)2)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,39H,10-15,20H2,1-3H3/t27-,28+/m1/s1 592.26 5315779 CHEMBL496044 BXGC0032236 (2,5-Dioxo-4-imidazolidinyl)carbamic acid C4H5N3O4 ZVPZUQFSFYTXRC-UHFFFAOYSA-N OC(=O)NC1N=C(N=C1O)O InChI=1S/C4H5N3O4/c8-2-1(6-4(10)11)5-3(9)7-2/h1,6H,(H,10,11)(H2,5,7,8,9) (2,5-dioxoimidazolidin-4-yl)carbamic acid 159.03 5316927 BXGC0032237 3-O-alpha-L-Arabinopyranosylechinocystic acid C35H56O8 SZXCDOOFLYYOCZ-HDYQOPGWSA-N O[C@H]1[C@@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C)C InChI=1S/C35H56O8/c1-30(2)14-15-35(29(40)41)20(16-30)19-8-9-23-32(5)12-11-25(43-28-27(39)26(38)21(36)18-42-28)31(3,4)22(32)10-13-33(23,6)34(19,7)17-24(35)37/h8,20-28,36-39H,9-18H2,1-7H3,(H,40,41)/t20-,21-,22-,23+,24+,25-,26-,27+,28-,32-,33+,34+,35+/m0/s1 (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 604.4 15379012 CHEMBL538942 BXGC0032238 Rubinaphthin D C28H36O17 WZGSXPQLFKLLAL-WTBURIRSSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(CC(C(C(=O)O)C)O)c(C(=O)O)c(c4c3cccc4)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O17/c1-9(25(38)39)13(30)6-12-16(26(40)41)17(31)10-4-2-3-5-11(10)24(12)45-28-23(37)21(35)19(33)15(44-28)8-42-27-22(36)20(34)18(32)14(7-29)43-27/h2-5,9,13-15,18-23,27-37H,6-8H2,1H3,(H,38,39)(H,40,41)/t9?,13?,14-,15-,18-,19-,20+,21+,22-,23-,27 3-(3-carboxy-2-hydroxybutyl)-1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxynaphthalene-2-carboxylic acid 644.2 11114923 BXGC0032239 n.a C18H26O2 HMHFCIOLAIQIJJ-WGDLNXRISA-N CC(/C=C/c1c(C)ccc(c1/C=C/C(O)(C)C)C)(O)C InChI=1S/C18H26O2/c1-13-7-8-14(2)16(10-12-18(5,6)20)15(13)9-11-17(3,4)19/h7-12,19-20H,1-6H3/b11-9+,12-10+ (E)-4-[2-[(E)-3-hydroxy-3-methylbut-1-enyl]-3,6-dimethylphenyl]-2-methylbut-3-en-2-ol 274.19 71600584 CHEMBL2376609 BXGC0032240 quinovic acid C30H46O5 OJUYFGQEMPENCE-DPKHZRJYSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,22+,23+,27+,28-,29+,30-/m1/s1 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid 486.33 120678 BXGC0032241 crebanine C20H21NO4 UVDQDNQWGQFIAO-CQSZACIVSA-N COc1c(OC)ccc2c1C[C@H]1N(C)CCc3c1c2c1OCOc1c3 InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3/t14-/m1/s1 339.15 333544 CHEMBL1989287 BXGC0032242 Carvestrene C10H16 UXZIDIYMFIBDKT-UHFFFAOYSA-N CC1=CC(CCC1)C(=C)C InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h7,10H,1,4-6H2,2-3H3 1-methyl-3-prop-1-en-2-ylcyclohexene 136.13 10354 BXGC0032243 Cudraxanthone R C23H24O7 YWCIWVYWWAGGTH-UHFFFAOYSA-N C=CC(c1c2OC(Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)C(O)(C)C)(C)C InChI=1S/C23H24O7/c1-6-22(2,3)15-19-11(9-13(29-19)23(4,5)28)17(26)14-16(25)10-7-8-12(24)18(27)20(10)30-21(14)15/h6-8,13,24,26-28H,1,9H2,2-5H3 4,8,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-b]xanthen-5-one 412.15 10716607 BXGC0032244 10-deacetyltaxol C45H49NO13 TYLVGQKNNUHXIP-MHHARFCSSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3, 811.32 155831 BKR CHEMBL302324 BXGC0032245 Vernodalin C19H20O7 ZSXNBLOPYIJLQV-WSVVRNJXSA-N OCC(=C)C(=O)O[C@H]1C[C@]2(C=C)COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2 InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1 [(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate 360.12 179375 CHEMBL251225 BXGC0032246 Gypenoside XXXVI C54H90O22 OIICKOUPTAFGTH-QVKNDMTOSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C54H90O22/c1-24(2)10-9-16-53(8,76-48-44(68)40(64)37(61)30(73-48)22-69-46-42(66)38(62)34(58)25(3)70-46)27-13-17-51(6)26(27)11-12-32-52(51,7)18-14-31-50(4,5)33(15-19-54(31,32)23-57)74-49-45(41(65)36(60)29(21-56)72-49)75-47-43(67)39(63)35(59)28(20-5 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan- 1090.59 5317944 BXGC0032247 2-Cyclobutene-1-methanol C5H8O DIKTXMYNZIOFEM-UHFFFAOYSA-N OCC1CC=C1 InChI=1S/C5H8O/c6-4-5-2-1-3-5/h1-2,5-6H,3-4H2 cyclobut-2-en-1-ylmethanol 84.06 13815416 BXGC0032248 n.a C27H42O3 ZJHCKXNQASXDJG-JQKONRONSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CCC1=C2C(=O)O[C@@H]1C)C)O)C)C InChI=1S/C27H42O3/c1-7-24(3)12-8-13-25(4)18(24)11-14-26(5)19-10-9-17-16(2)30-23(29)22(17)27(19,6)21(28)15-20(25)26/h16,18-21,28H,7-15H2,1-6H3/t16-,18+,19+,20-,21+,24+,25+,26+,27-/m1/s1 414.31 BXGC0032249 [(2S,3S,4R,5R,8R,9S,10R,13R,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-2-Hydroxy-10,13-Dimethyl-3-[[(E)-2-Methylbut-2-Enoyl]Amino]-2,3,4,5,6,7,8,9,11,12,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-4-Yl] Acetate C30H48N2O4 MRIVWKAJWKKYCM-WSURCRKTSA-N C/C=C(/C(=N[C@H]1[C@@H](O)C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C30H48N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,13,18,20-21,23-27,34H,10-12,14-16H2,1-8H3,(H,31,35)/b17-9+/t18-,20-,21+,23-,24-,25-,26-,27+,29+,30+/m0/s1 [(2S,3S,4R,5R,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 500.36 11113852 50135156 CHEMBL343054 BXGC0032250 Isorhamnetin 3-robinobioside C28H32O16 UIDGLYUNOUKLBM-YTFRHVLBSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@@H](C(C1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19-,21-,22?,23?,24?,27+,28-/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 44259336 BXGC0032251 n.a C35H42O9 RDKGWOCOLMOGRF-XKWVCOJPSA-N O=C(O[C@H]1CC[C@@]2([C@]3(C1=C)[C@H](OC(=O)C)[C@H]1C(C3([C@H](C)C(=O)C1)[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)C)C)/C=C/c1ccccc1 InChI=1S/C35H42O9/c1-19-26(39)18-25-29(41-21(3)36)35-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-33(35,8)30(42-22(4)37)31(43-23(5)38)34(19,35)32(25,6)7/h9-15,19,25,27,29-31H,2,16-18H2,1,3-8H3/b15-14+/t19-,25+,27+,29-,30+,31+,33+,34?,35+/m1/s1 606.28 9916844 BXGC0032252 cis-3-Octen-1-ol C8H16O YDXQPTHHAPCTPP-UHFFFAOYSA-N CCCCC=CCCO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3 oct-3-en-1-ol 128.12 28937 BXGC0032253 n.a C41H59NO13 RXRWJDKUGSHUHO-UAOFJTJBSA-N CC[C@H](C(=O)O[C@@H]1[C@@H](O)[C@H]2[C@@H]([C@@H]3[C@@]1(O)[C@H]1[C@@H](O)[C@@H](O)[C@@H]4[C@@]5([C@@]1(C3)O[C@]4(O)[C@@H](CC5)OC(=O)c1ccc(c(c1)OC)OC)C)CN1[C@H]([C@]2(C)O)CC[C@H](C1)C)C InChI=1S/C41H59NO13/c1-8-20(3)35(46)54-34-29(43)28-22(18-42-17-19(2)9-12-26(42)38(28,5)48)23-16-39-33(40(23,34)49)31(45)30(44)32-37(39,4)14-13-27(41(32,50)55-39)53-36(47)21-10-11-24(51-6)25(15-21)52-7/h10-11,15,19-20,22-23,26-34,43-45,48-50H,8-9,12-14,16- 773.4 BXGC0032254 Selina-6-en-4-ol C15H26O PBGYWCDUYHJYFV-UHFFFAOYSA-N CC(C1=CC2C(CC1)(C)CCCC2(C)O)C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h10-11,13,16H,5-9H2,1-4H3 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-ol 222.2 527220 BXGC0032255 n.a C35H58O9 XDHNQDDQEHDUTM-CIHMWKSZSA-N CO[C@@H]1/C=C/C=C(\C)/C[C@@H](C)[C@@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@]1(O)C[C@@H](O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)\OC)\C)C InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23-,24+,25-,26+,27-, 622.41 BXGC0032256 n.a C17H24Br2O5 PJTUGLDFGXRFKM-JGIIIBNUSA-N CC(=O)O[C@H]([C@H](C/C=C/CC)Br)C[C@H]1O[C@H](C[C@H]1O)O[C@@H](C#C)Br InChI=1S/C17H24Br2O5/c1-4-6-7-8-12(18)14(22-11(3)20)10-15-13(21)9-17(23-15)24-16(19)5-2/h2,6-7,12-17,21H,4,8-10H2,1,3H3/b7-6+/t12-,13+,14-,15+,16-,17-/m0/s1 [(E,2S,3S)-3-bromo-1-[(2R,3R,5S)-5-[(1R)-1-bromoprop-2-ynoxy]-3-hydroxyoxolan-2-yl]oct-5-en-2-yl] acetate 466 23426371 BXGC0032257 isotsaokoin C10H14O2 CBXWAUXGOHHAIT-OPRDCNLKSA-N O=CC1=CC[C@H]([C@H]2[C@@H]1CCC2)O InChI=1S/C10H14O2/c11-6-7-4-5-10(12)9-3-1-2-8(7)9/h4,6,8-10,12H,1-3,5H2/t8-,9-,10-/m1/s1 (3aS,7R,7aR)-7-hydroxy-2,3,3a,6,7,7a-hexahydro-1H-indene-4-carbaldehyde 166.1 10397152 CHEMBL470663 BXGC0032258 n.a C33H40O19 WQRYALSJYYLFRY-ACTLIJJSSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@H]([C@@H]2O[C@H]2O[C@@H](C)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11+,17+,19+,20+, 740.22 BXGC0032259 Rubiyunnanin F C48H61N7O15 YPYSDFAVFSDUFJ-VUYAFSJYSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H](C3)C(=N[C@H](C)C(=N[C@@H](CCC(=N)O)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)OC)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H61N7O15/c1-24-42(61)52-31(16-18-38(49)57)46(65)53(3)32(19-26-7-12-29(67-6)13-8-26)44(63)51-25(2)45(64)55(5)34-20-27-9-14-30(15-10-27)68-36-22-28(21-33(43(62)50-24)54(4)47(34)66)11-17-35(36)69-48-41(60)40(59)39(58)37(23-56)70-48/h7-15,17,22,24 975.42 52948965 CHEMBL1288985 BXGC0032260 Salasone D C30H50O3 SKDTUOHRQLAMBO-ZHGVIFCFSA-N OC[C@@]12[C@@H](O)C[C@@]3([C@H]([C@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@H]2CCC(=O)[C@@H]1C)C)C)CC(CC3)(C)C)C InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)14-15-29(7)23-16-25(2,3)12-13-26(23,4)17-24(33)30(22,29)18-31/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24-,26+,27+,28-,29-,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,7S,8aR,12aR,14aS,14bS)-7-hydroxy-6b-(hydroxymethyl)-4,4a,6a,8a,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 458.38 12068725 BXGC0032261 n.a C21H26O5 PEZOMNLHRUVLDV-AUUYWEPGSA-N CC[C@H](C(=O)O[C@@H](c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C InChI=1S/C21H26O5/c1-5-14(4)21(24)26-19(9-6-13(2)3)15-10-20(25-12-15)17-11-16(22)7-8-18(17)23/h6-8,10-12,14,19,22-23H,5,9H2,1-4H3/t14-,19-/m1/s1 358.18 BXGC0032262 Genipic acid C9H12O4 KWBASGHXHPTPGU-CDUCUWFYSA-N OC(=O)C[C@@H]1CCC2=C1[C@@H](O)OC2 InChI=1S/C9H12O4/c10-7(11)3-5-1-2-6-4-13-9(12)8(5)6/h5,9,12H,1-4H2,(H,10,11)/t5-,9-/m0/s1 2-[(3S,4S)-3-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-4-yl]acetic acid 184.07 5317549 BXGC0032263 Cinnacasolide A C19H26O12 WKYIZIWATBNICO-XLBSEFGXSA-N COC(=O)c1cccc(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O12/c1-27-16(25)9-3-2-4-10(5-9)30-17-14(23)13(22)12(21)11(31-17)6-28-18-15(24)19(26,7-20)8-29-18/h2-5,11-15,17-18,20-24,26H,6-8H2,1H3/t11-,12-,13+,14-,15+,17-,18-,19-/m1/s1 methyl 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybenzoate 446.14 70692598 CHEMBL2048804 BXGC0032264 6,7-Dimethyl-1,2,3,5,8,8a-hexahydronaphthalene C12H18 JYPYONFSJRKPQY-UHFFFAOYSA-N CC1=C(C)CC2C(=CCCC2)C1 InChI=1S/C12H18/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h5,12H,3-4,6-8H2,1-2H3 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene 162.14 570683 BXGC0032265 12-O-Acetylphysacoztomatin C22H36O3 XXKXYCZWYIZXHT-VWVWAGKGSA-N OC/C=C(/[C@@H](C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)OC(=O)C)\C InChI=1S/C22H36O3/c1-15-8-9-20-21(4,5)11-7-12-22(20,6)18(15)14-19(25-17(3)24)16(2)10-13-23/h8,10,18-20,23H,7,9,11-14H2,1-6H3/b16-10+/t18-,19+,20-,22+/m0/s1 [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate 348.27 46873593 CHEMBL1172819 BXGC0032266 rubiarbonol A C30H50O4 JTXWJQOIXGIONJ-MXBKMJCMSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-25,31-34H,9-16H2,1-7H3/t19-,20-,21+,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1 (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol 474.37 12019473 CHEMBL467405 BXGC0032267 SOLANIGROSIDE G C50H82O23 HVSIYDVSJUTGKS-FBSOTZSBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2[C@@H](O)[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H] InChI=1S/C50H82O23/c1-19-7-12-50(65-17-19)20(2)29-41(73-50)34(58)30-23-6-5-21-13-22(8-10-48(21,3)24(23)9-11-49(29,30)4)66-45-39(63)36(60)40(28(16-53)69-45)70-47-43(72-46-38(62)35(59)32(56)26(14-51)67-46)42(33(57)27(15-52)68-47)71-44-37(61)31(55)25(54)18-6 1050.52 101408121 BXGC0032268 Desmethylxanthohumol C20H20O5 FUSADYLVRMROPL-UXBLZVDNSA-M CC(=CCc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)[O-])O)C InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/p-1/b10-6+ 3,5-dihydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-(3-methylbut-2-enyl)phenolate 339.12 25244549 BXGC0032269 Papyrioside LF C50H78O19 RGERHEQGVLQHSS-WSLKYWRLSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@H](C5(C)C)O)[C@@H]4CC(C(=O)C3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C50H78O19/c1-22-32(54)34(56)37(59)42(65-22)68-40-27(21-63-23(2)51)67-41(39(61)36(40)58)64-20-26-33(55)35(57)38(60)43(66-26)69-44(62)50-17-16-48(8)24(25(50)18-45(3,4)31(53)19-50)10-11-29-47(7)14-13-30(52)46(5,6)28(47)12-15-49(29,48)9/h10,22,25-30, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl 982.51 10819773 BXGC0032270 Eduesmine C20H24O7 NYDZRKZVFLLTLO-UYVJDWJCSA-N OC[C@H]1[C@H](O[C@@H]([C@@H]1CO)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)23)19-13(9-21)14(10-22)20(27-19)12-4-6-16(24)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19-,20-/m1/s1 4-[(2S,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol 376.15 45482329 CHEMBL577783 BXGC0032271 6'-hydroxycinchonidine C19H22N2O2 VJFMSYZSFUWQPZ-BPBOJLQBSA-N C=C[C@H]1CN2CCC1C[C@H]2[C@@H](c1ccnc2c1cc(O)cc2)O InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12-,13?,18-,19+/m0/s1 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol 310.17 441075 BXGC0032272 n.a C29H46O3 YBRJHZPWOMJYKQ-VHNCRUBHSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C1)(C)C)C(=O)O)C)C InChI=1S/C29H46O3/c1-24(2)16-19-18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-28(21,7)27(18,6)14-15-29(19,17-24)23(31)32/h8,19-22,30H,9-17H2,1-7H3,(H,31,32)/t19-,20-,21+,22-,26-,27+,28+,29+/m0/s1 442.34 BXGC0032273 n.a C19H22O5 NBNQTBIRANPTTL-PWENJLEFSA-N O=C1C[C@@H](C[C@@H]2C(=C1)C(=O)[C@H]1[C@H]3[C@@H]2C(=O)O[C@H]3C[C@@]1(C)O)C(=C)C InChI=1S/C19H22O5/c1-8(2)9-4-10(20)6-12-11(5-9)14-15-13(24-18(14)22)7-19(3,23)16(15)17(12)21/h6,9,11,13-16,23H,1,4-5,7H2,2-3H3/t9-,11+,13-,14+,15+,16+,19+/m0/s1 330.15 101222669 BXGC0032274 6-Methoxy-luteolin-7-O-glucuronide C22H20O13 UWBKEKWTUMGDCN-QSUZLTIMSA-N COc1c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C22H20O13/c1-32-19-13(34-22-18(29)16(27)17(28)20(35-22)21(30)31)6-12-14(15(19)26)10(25)5-11(33-12)7-2-3-8(23)9(24)4-7/h2-6,16-18,20,22-24,26-29H,1H3,(H,30,31)/t16-,17-,18+,20-,22+/m0/s1 (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 492.09 158227 BXGC0032275 n.a C16H18N2O DAVNRFCJMIONPO-UHFFFAOYSA-O CN1CC(=CC2C1CC1=C[NH+]c3c1c2ccc3)CO InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/p+1 (7-methyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline-7-ium-9-yl)methanol 255.15 BXGC0032276 Gypsogenin 3-O-Beta-D-Glucuronopyranosyl-28-O-Beta-D-Glucopyranoside C42H64O15 KFNNEUAROQLUQS-ZJDNFKTFSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)C=O)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H64O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,19,21-32,34-35,43,45-50H,8-18H2,1-6H3,(H,51,52)/t (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydro 808.42 70692466 CHEMBL2043373 BXGC0032277 14-deoxy-12-hydroxyandrographolide C20H30O5 KHQNSSJNIXVKMK-UQZPWQSVSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C[C@H](C1=CCOC1=O)O)C InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15-,16+,17-,19+,20+/m1/s1 4-[(1R)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one 350.21 38350563 CHEMBL479309 BXGC0032278 n.a C21H18O12 FNTJVYCFNVUBOL-OZMBBBSWSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15+,16-,19-,21+/m0/s1 462.08 BXGC0032279 Vernolide-B C23H30O8 CIBBPLMBWXKCDP-RRPNGBMBSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](/C=C/3\C1=C(COC(=O)C)C(=O)O3)(O2)C)\C InChI=1S/C23H30O8/c1-7-13(2)20(25)29-17-10-14(3)23(27-6)9-8-22(5,31-23)11-18-19(17)16(21(26)30-18)12-28-15(4)24/h7,11,14,17H,8-10,12H2,1-6H3/b13-7+,18-11+/t14-,17+,22-,23+/m1/s1 434.19 70692803 50127004 CHEMBL2062868 BXGC0032280 n.a C17H24O4 QAJQSFVKZGNURU-HPASMECYSA-N OC[C@]1(C)C[C@@H]2[C@H]1CC(=O)/C(=C/CCC2=C)/COC(=O)C InChI=1S/C17H24O4/c1-11-5-4-6-13(9-21-12(2)19)16(20)7-15-14(11)8-17(15,3)10-18/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6+/t14-,15+,17-/m0/s1 292.17 BXGC0032281 n.a C26H30O8 KBDSLGBFQAGHBE-OTGINHOUSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15+,17+,19+,20-,23+,24+,25-,26-/m1/s1 470.19 BXGC0032282 (-)-Dihydroguaiareticacid C20H26O4 ADFOLUXMYYCTRR-ZIAGYGMSSA-N COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)C)C InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m1/s1 4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol 330.18 11602375 PWK 50216276 CHEMBL375927 BXGC0032283 3-(3,4-Dihydroxyphenyl)-7-Hydroxychromen-4-One C15H10O5 DDKGKOOLFLYZDL-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)O)O InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H 3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one 270.05 5284648 47X 50095997 CHEMBL13486 BXGC0032284 2,3-Dihydro-2beta-[4-(alpha-L-rhamnopyranosyloxy)-3-methoxyphenyl]-3beta-(hydroxymethyl)-5-(3-hydroxypropyl)benzofuran-7-ol C25H32O10 PHHIEOZUONPPQY-QDCFJCCASA-N OCCCc1cc2[C@H](CO)[C@@H](Oc2c(c1)O)c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16-,20-,21+,22+,23-,25-/m0/s1 (2S,3R,4R,5R,6S)-2-[4-[(2R,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol 492.2 101992984 BXGC0032285 Machicolide B C24H44O4 IYVZSZAMCRNRDJ-RDVMKNLYSA-N CCCCCCCCCCCCCCCCC/C=C\1/C(=O)O[C@@]([C@@H]1O)(C)OC InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24(2,27-3)28-23(21)26/h20,22,25H,4-19H2,1-3H3/b21-20+/t22-,24-/m1/s1 (3E,4R,5R)-4-hydroxy-5-methoxy-5-methyl-3-octadecylideneoxolan-2-one 396.32 10069345 BXGC0032286 (S)-Ginsenoside Rh2 C36H62O8 CKUVNOCSBYYHIS-MHRQTNKUSA-N OC[C@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31+,33-,34+,35+,36-/m0/s (2S,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 622.44 91668381 BXGC0032287 goniodiol C13H14O4 RTNQVKQMVIXUPZ-RTXFEEFZSA-N O=C1C=CC[C@@H](O1)[C@@H]([C@@H](c1ccccc1)O)O InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13+/m1/s1 (2R)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-2,3-dihydropyran-6-one 234.09 180702 CHEMBL490371 BXGC0032288 5-[1-(4-Hydroxy-Benzyl)-4-(4-Methoxy-Benzyl)-1H-Imidazol-2-Ylamino]-3-Methyl-Imidazole-2,4-Dione C22H21N5O4 ZKILOUUCRGDELO-UHFFFAOYSA-N COc1ccc(cc1)Cc1cn(c(n1)N=C1N=C(N(C1=O)C)O)Cc1ccc(cc1)O InChI=1S/C22H21N5O4/c1-26-20(29)19(25-22(26)30)24-21-23-16(11-14-5-9-18(31-2)10-6-14)13-27(21)12-15-3-7-17(28)8-4-15/h3-10,13,28H,11-12H2,1-2H3,(H,23,24,25,30) 5-[[1-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]imidazol-2-yl]amino]-3-methylimidazole-2,4-dione 419.16 135508883 50066983 CHEMBL339550 BXGC0032289 Murrayafoline A C14H13NO HDETUOZJFUNSKG-UHFFFAOYSA-N COc1cc(C)cc2c1[nH]c1c2cccc1 InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-14(11)13(8-9)16-2/h3-8,15H,1-2H3 1-methoxy-3-methyl-9H-carbazole 211.1 375150 CHEMBL490667 BXGC0032290 Anandamide C22H37NO2 LGEQQWMQCRIYKG-DOFZRALJSA-N CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=NCCO)O InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide 347.28 5281969 E7Y 22988 CHEMBL15848 BXGC0032291 2,7-Dimethyl-2,6-octadiene C10H18 PSOPUECGKNQIPH-UHFFFAOYSA-N CC(=CCCC=C(C)C)C InChI=1S/C10H18/c1-9(2)7-5-6-8-10(3)4/h7-8H,5-6H2,1-4H3 2,7-dimethylocta-2,6-diene 138.14 519299 BXGC0032292 Isoledene C15H24 NUQDPKOFUKFKFD-BGOOENEXSA-N C[C@@H]1CC[C@@H]2[C@H](C3=C1CC[C@H]3C)C2(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3/t9-,10-,12-,14-/m1/s1 (1aR,4R,7R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene 204.19 15431199 BXGC0032293 n.a C21H28O5 GBCUXCIKPZPERP-PZQWHJIPSA-N COC(=O)C1=CCC[C@H]2[C@](C1)(O)CC[C@H]([C@]2(C)CC(=O)c1cocc1)C InChI=1S/C21H28O5/c1-14-7-9-21(24)11-15(19(23)25-3)5-4-6-18(21)20(14,2)12-17(22)16-8-10-26-13-16/h5,8,10,13-14,18,24H,4,6-7,9,11-12H2,1-3H3/t14-,18-,20+,21+/m1/s1 360.19 BXGC0032294 Agroastragaloside IV C49H80O20 FAAGMERMCVQDJE-ISGBEJLTSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)O)C4)[C@@]2(C)CC[C@H](O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H80O20/c1-21(52)63-37-30(55)23(54)19-62-42(37)67-28-10-12-49-20-48(49)14-13-45(6)38(47(8)11-9-29(68-47)44(4,5)69-41-36(61)34(59)32(57)26(18-51)66-41)22(53)16-46(45,7)27(48)15-24(39(49)43(28,2)3)64-40-35(60)33(58)31(56)25(17-50)65-40/h22-42,50- 988.52 101919089 BXGC0032295 n.a C41H58O3 OPWBFTHPRICVFB-VALDFVCOSA-N CO[C@H]1c2cc(C(C)C)c(cc2[C@@]2([C@@H]([C@@H]1Oc1cc3c(cc1C(C)C)C=C[C@@H]1[C@@]3(C)CCCC1(C)C)C(C)(C)CCC2)C)O InChI=1S/C41H58O3/c1-24(2)27-21-29-31(22-32(27)42)41(10)19-13-17-39(7,8)37(41)36(35(29)43-11)44-33-23-30-26(20-28(33)25(3)4)14-15-34-38(5,6)16-12-18-40(30,34)9/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36+,37-,40-,41+/m0/s1 598.44 BXGC0032296 magnosprengerine C11H17NO2 SQKKYSLRUHVTFX-UHFFFAOYSA-N COc1cc(CCN(C)C)ccc1O InChI=1S/C11H17NO2/c1-12(2)7-6-9-4-5-10(13)11(8-9)14-3/h4-5,8,13H,6-7H2,1-3H3 4-[2-(dimethylamino)ethyl]-2-methoxyphenol 195.13 161861 BXGC0032297 Populin C20H22O8 HHSKNLJWHGXWPK-UHFFFAOYSA-N OCc1ccccc1OC1OC(COC(=O)c2ccccc2)C(C(C1O)O)O InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2 [3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate 390.13 278591 BXGC0032298 n.a C30H44O4 RRSQKAFYPICCAZ-BDJJLNNZSA-N OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@@H]1C(=C)C)(C)CC[C@@H]2[C@@H]([C@H]1CC=C(C(=O)O1)C)C)C InChI=1S/C30H44O4/c1-18(2)21-8-10-24-28(6)13-11-22(20(4)23-9-7-19(3)26(33)34-23)27(28,5)15-16-30(24)17-29(21,30)14-12-25(31)32/h7,20-24H,1,8-17H2,2-6H3,(H,31,32)/t20-,21+,22+,23+,24-,27+,28-,29+,30-/m0/s1 468.32 BXGC0032299 neovibsanin A C26H38O5 YNJGXQUTVLYUEZ-QUJJFIQJSA-N CO[C@]1(C)C[C@H]2[C@@]3(O1)C(=CC[C@]([C@H]3/C=C/OC(=O)C=C(C)C)(C)CCC=C(C)C)CO2 InChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-22-16-25(6,28-7)31-26(20,22)21(24)11-14-29-23(27)15-19(3)4/h9-11,14-15,21-22H,8,12-13,16-17H2,1-7H3/b14-11+/t21-,22+,24+,25+,26-/m1/s1 [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate 430.27 25259221 BXGC0032300 (-)-(5R,6R,7S,9R,10S)-Cadinan-3-Ene-6,7-Diol C15H26O2 ZGSRWTHKVMRAML-CAEXGNQWSA-N CC1=C[C@H]2[C@@H](CC1)[C@H](C)C[C@@H]([C@@]2(O)C(C)C)O InChI=1S/C15H26O2/c1-9(2)15(17)13-7-10(3)5-6-12(13)11(4)8-14(15)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15-/m1/s1 (1R,2S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalene-1,2-diol 238.19 25016670 CHEMBL476112 BXGC0032301 Stipuleanoside R2 C53H84O23 ZVGISQJHCGILNM-CGGDTZFRSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O) InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-38(65)39(73-44-36(63)33(60)30(57)24(19-54)69-44)40(41(75-46)42(66)67)74-43-35(62)32(59)26(2 (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-di 1088.54 70698007 BXGC0032302 n.a C50H74O28 IVSNJPCWTDNKHQ-AVWPGCPLSA-N OC[C@H]1O[C@@H](OC[C@H]([C@@H]2C[C@@H]([C@@H]([C@H]2COC(=O)C[C@H]2/C(=C\C)/[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)OC(=O)C[C@H]2/C(=C\C)/[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C50H74O28/c1-7-21-24(27(44(65)67-5)17-71-46(21)77-49-42(63)39(60)36(57)31(13-52)75-49)10-33(54)69-16-26-20(4)29(9-23(26)19(3)15-70-48-41(62)38(59)35(56)30(12-51)74-48)73-34(55)11-25-22(8-2)47(72-18-28(25)45(66)68-6)78-50-43(64)40(61)37(58)32(14-5 1122.44 BXGC0032303 Cycloseychellene C15H24 XPWRIXBORAHMCD-GALFJALPSA-N C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@@H]1[C@]2([C@@H]1C3)C)C)C InChI=1S/C15H24/c1-9-5-6-14(3)13(2)8-12-11(7-10(9)13)15(12,14)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12+,13-,14+,15-/m0/s1 204.19 102090480 BXGC0032304 Physalin G C28H30O10 CGVBSJOSWAZUIF-IOMVKLDJSA-N O[C@H]1C[C@@H]2[C@@H]([C@@]3(C1=CC=CC3=O)C)CC[C@@]1([C@]34O[C@@]52OC[C@@H]2[C@@]([C@@H]3C5=O)(C)C[C@H]([C@]4(C)OC1=O)OC2=O)O InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3/t12-,14+,15-,16-,18+,19-,23+,24+,25-,26+,27+,28-/m0/s1 526.18 56683730 CHEMBL1835434 BXGC0032305 2,10-Dihydroxy-3,9,11-trimethoxy-5,6,8,13aalpha-tetrahydro-13H-dibenzo[a,g]quinolizine-8-one C20H21NO6 VJKLBWMPXONGIG-ZDUSSCGKSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3=O)c(OC)c(c(c1)OC)O InChI=1S/C20H21NO6/c1-25-15-7-10-4-5-21-13(12(10)9-14(15)22)6-11-8-16(26-2)18(23)19(27-3)17(11)20(21)24/h7-9,13,22-23H,4-6H2,1-3H3/t13-/m0/s1 (13aS)-2,10-dihydroxy-3,9,11-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one 371.14 46879821 CHEMBL1080839 BXGC0032306 lycoranine B C18H13NO4 VNGXAACSTLPKAN-UHFFFAOYSA-N COc1cc2cc(n3c2c(c1)c1cc2OCOc2cc1c3=O)C InChI=1S/C18H13NO4/c1-9-3-10-4-11(21-2)5-13-12-6-15-16(23-8-22-15)7-14(12)18(20)19(9)17(10)13/h3-7H,8H2,1-2H3 307.08 44130138 BXGC0032307 Guaia-1(10),11-dien-9-one C15H22O UYGROYIOOPLGAS-UHFFFAOYSA-N CC(C1CCC(=C)C2C(=C(C)CC2)C1=O)C InChI=1S/C15H22O/c1-9(2)12-7-5-10(3)13-8-6-11(4)14(13)15(12)16/h9,12-13H,3,5-8H2,1-2,4H3 3-methyl-8-methylidene-5-propan-2-yl-1,2,5,6,7,8a-hexahydroazulen-4-one 218.17 529455 BXGC0032308 Rhein C16H10O6 ZOUBDBLFNYDFPG-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O InChI=1S/C16H10O6/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16(21)22)5-11(13)18/h2-5,17-18H,1H3,(H,21,22) 4,5-dihydroxy-7-methyl-9,10-dioxoanthracene-2-carboxylic acid 298.05 3009664 BXGC0032309 3beta-Acetoxy-13beta,16alpha-dihydroxyoleanane-28-oic acid gamma-lactone C32H50O5 VQUQGXFXBDKZMS-JVBGLBIZSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)C[C@H]([C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)O)C)C InChI=1S/C32H50O5/c1-19(33)36-24-11-12-28(6)20(27(24,4)5)9-13-29(7)21(28)10-14-32-22-17-26(2,3)15-16-31(22,25(35)37-32)23(34)18-30(29,32)8/h20-24,34H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,28-,29+,30-,31+,32-/m0/s1 514.37 101426129 BXGC0032310 Pinocembrin C15H12O4 URFCJEUYXNAHFI-ZDUSSCGKSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 (2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one 256.07 68071 26667 CHEMBL399910 BXGC0032311 Epitodomatuic acid C15H24O3 XPXCWUPURKUWHC-RYUDHWBXSA-N CC(CC(=O)C[C@@H]([C@@H]1CCC(=CC1)C(=O)O)C)C InChI=1S/C15H24O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h6,10-12H,4-5,7-9H2,1-3H3,(H,17,18)/t11-,12-/m0/s1 (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohexene-1-carboxylic acid 252.17 12444430 BXGC0032312 lindleyin C23H26O11 BJYRNIFAMMOVGW-OXUVVOBNSA-N CC(=O)CCc1ccc(cc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 478.15 42994 CHEMBL4205713 BXGC0032313 n.a C21H28O5 ZHYSGQLQAZCSGC-IBBSRSMOSA-N CCC(=CC(=O)O[C@@H]1c2c(C)coc2[C@@H]([C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)O)C InChI=1S/C21H28O5/c1-6-11(2)9-15(23)26-20-16-12(3)10-25-19(16)18(24)17-14(22)8-7-13(4)21(17,20)5/h9-10,13,17-18,20,24H,6-8H2,1-5H3/t13-,17+,18+,20+,21+/m0/s1 360.19 BXGC0032314 Obtusin C15H19Br3O3 ZDAHHEMGBUAIGE-OTLHJRDOSA-N CC[C@H]([C@@H]1C[C@@H]([C@]2(O1)C[C@@H]1[C@H](O2)C[C@@H](O1)[C@@H](C#C)Br)Br)Br InChI=1S/C15H19Br3O3/c1-3-8(16)10-5-12-13(19-10)7-15(21-12)14(18)6-11(20-15)9(17)4-2/h1,8-14H,4-7H2,2H3/t8-,9-,10-,11+,12-,13-,14+,15+/m1/s1 (2R,3'S,3aR,5R,5'S,6aR)-3'-bromo-5'-[(1R)-1-bromopropyl]-2-[(1R)-1-bromoprop-2-ynyl]spiro[3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5,2'-oxolane] 483.89 101277262 BXGC0032315 n.a C15H14O4S AQPVAMWERQZQQS-ZDUSSCGKSA-N CC#Cc1ccc(s1)C#C[C@H](OC(=O)C)COC(=O)C InChI=1S/C15H14O4S/c1-4-5-14-8-9-15(20-14)7-6-13(19-12(3)17)10-18-11(2)16/h8-9,13H,10H2,1-3H3/t13-/m0/s1 290.06 BXGC0032316 O-Methyldeoxopunjabine C35H34N2O5 BHOSIUALPXEMTH-MHZLTWQESA-N COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1c1Oc3cc4c(cc3Oc1cc2)CCN(C4=O)C)C InChI=1S/C35H34N2O5/c1-21-5-11-28(39-4)30(17-21)40-25-9-6-22(7-10-25)18-27-33-23(13-15-36(27)2)8-12-29-34(33)42-32-20-26-24(19-31(32)41-29)14-16-37(3)35(26)38/h5-12,17,19-20,27H,13-16,18H2,1-4H3/t27-/m0/s1 562.25 5319577 BXGC0032317 3-Hydroxyglabrol C25H28O5 LAQLCZKPJGMFRM-BJKOFHAPSA-N CC(=CCc1cc(ccc1O)[C@H]1Oc2c(C(=O)[C@@H]1O)ccc(c2CC=C(C)C)O)C InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3/t23-,24+/m0/s1 (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 408.19 480854 CHEMBL463947 BXGC0032318 n.a C30H48O5 RWNHLTKFBKYDOJ-XSBWQDDTSA-N OC[C@@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1 (4aS,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 93492873 BXGC0032319 L-Ido-1-Deoxynojirimycin C6H13NO4 LXBIFEVIBLOUGU-UNTFVMJOSA-N OC[C@@H]1NC[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1 (2S,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol 163.08 10888248 50312525 CHEMBL175901 BXGC0032320 n.a C24H33NO4 HSZMQRORNAEJTB-LPAJSYIRSA-N CC(=O)O[C@@H]1C2OC3C4([C@H]1[C@](C)(CCC4)C1N3CCO1)[C@H]1C32CCC(C(=C)C3)C1 InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15?,16-,17+,18-,19?,20?,21?,22+,23?,24?/m1/s1 399.24 22524505 BXGC0032321 Procyanidin B2 C30H26O12 XFZJEEAOWLFHDH-PWWSGAPCSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27+,28-,29-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 9959902 BXGC0032322 Licorice glycoside D1 C35H36O15 KDXWZGOCBQGWEB-ISCAJFQMSA-N OCC1O[C@@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3)O)C([C@H]([C@@H]1O)O)O[C@@H]1OCC([C@@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27?,29-,30+,31?,32-,33-,3 [(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 696.21 42607807 BXGC0032323 Octyl phenylacetate C16H24O2 VGYPAVUJUMQTGE-UHFFFAOYSA-N CCCCCCCCOC(=O)Cc1ccccc1 InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3 octyl 2-phenylacetate 248.18 61050 BXGC0032324 maleamic acid C4H5NO3 FSQQTNAZHBEJLS-UPHRSURJSA-N OC(=N)/C=C\C(=O)O InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- (Z)-4-amino-4-oxobut-2-enoic acid 115.03 5280451 BXGC0032325 n.a C25H30O8 BFYDTEUVGMCOJP-IZHWHUGBSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)OC(=O)C)OC(=O)C)C InChI=1S/C25H30O8/c1-8-9-18-12-22(29-6)25(23(13-18)30-7)31-15(2)24(33-17(4)27)19-10-11-20(32-16(3)26)21(14-19)28-5/h8,10-15,24H,1,9H2,2-7H3/t15-,24+/m0/s1 458.19 BXGC0032326 Strictic acid C20H26O3 PHJADXZUQNOLEH-VEUUUYJLSA-N C=C1CC[C@@H](C)[C@@](C)(C/C=C\C=C/1\C(=O)O)CCc1cocc1 InChI=1S/C20H26O3/c1-15-7-8-16(2)20(3,12-9-17-10-13-23-14-17)11-5-4-6-18(15)19(21)22/h4-6,10,13-14,16H,1,7-9,11-12H2,2-3H3,(H,21,22)/b5-4-,18-6+/t16-,20+/m1/s1 (1E,3Z,6R,7R)-6-[2-(furan-3-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid 314.19 5469447 CHEMBL1973570 BXGC0032327 5-O-Methylembelin C18H28O4 KHBJLRRAMCJZLZ-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione 308.2 171489 50078845 CHEMBL471270 BXGC0032328 Cinnamyl cinnamate C18H16O2 NQBWNECTZUOWID-MZXMXVKLSA-N O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1 InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7+,14-13+ [(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate 264.12 1550890 CHEMBL1095954 BXGC0032329 (+)-trans-Myrtanol C10H18O LDWAIHWGMRVEFR-DJLDLDEBSA-N OC[C@@H]1CC[C@@H]2C[C@H]1C2(C)C InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+/m0/s1 [(1R,4R,5R)-6,6-dimethyl-4-bicyclo[3.1.1]heptanyl]methanol 154.14 84880 BXGC0032330 n.a C52H84O21 AWVAONKHWVCQKJ-ZZEWXITRSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H84O21/c1-23-32(56)36(60)40(64)44(69-23)72-41-37(61)35(59)28(21-68-42-38(62)33(57)26(54)19-66-42)70-45(41)73-46(65)52-16-14-47(2,3)18-25(52)24-8-9-30-48(4)12-11-31(71-43-39(63)34(58)27(55)20-67-43)49(5,22-53)29(48)10-13-51(30,7)50(24,6)15-17-5 1044.55 BXGC0032331 Dihydrocelastrol C29H40O4 WZAUFGYINZYCKH-JJWQIEBTSA-N Oc1cc2c(c(c1O)C)CC=C1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C InChI=1S/C29H40O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h8,15,22,30-31H,7,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid 452.29 10411574 CHEMBL1092797 BXGC0032332 fustin C15H12O6 FNUPUYFWZXZMIE-HUUCEWRRSA-N Oc1ccc2c(c1)O[C@@H]([C@@H](C2=O)O)c1ccc(c(c1)O)O InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15-/m1/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 439493 BXGC0032333 Euscaphic acid C30H48O5 XORTUBPMOSRQOH-LJKZOJALSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@](C)(O)CC1)C(=O)O)C InChI=1S/C30H48O5/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22,24(33)34)15-13-29(17,7)35/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22+,23+,26+,27-,28-,29+,30-/m1/s1 (1R,2S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 401423 BXGC0032334 n.a C27H44O UBEHHDQAQBJTAE-QKQGVUIASA-N CC[C@@H](/C=C/[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-9,18-19,21-25,28H,6,10-17H2,1-5H3/b8-7+/t18-,19+,21-,22+,23+,24+,25+,26-,27+/m0/s1 384.34 BXGC0032335 madecassoside C48H78O20 BNMGUJRJUUDLHW-RSQPUIDYSA-N OCC1OC(OCC2OC(OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CCC5[C@@]([C@@]4(CC3)C)(C)CC(O)C3[C@]5(C)CC(C(C3(C)CO)O)O)C)C)C(C(C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aS,6bR,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b 974.51 91885295 BXGC0032336 1beta-hydroxylilicic acid C15H24O4 PZBDZGWRGBSTOL-URFZWBKFSA-N C=C([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CC[C@H]2O)C)C(=O)O InChI=1S/C15H24O4/c1-9(13(17)18)10-4-6-14(2)11(8-10)15(3,19)7-5-12(14)16/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/t10-,11-,12-,14-,15-/m1/s1 2-[(2R,4aR,5R,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid 268.17 10038685 CHEMBL502973 BXGC0032337 1,3,5-Undecatriene C11H18 JQQDKNVOSLONRS-JEGFTUTRSA-N CCCCC/C=C/C=C/C=C InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5+,11-9+ (3E,5E)-undeca-1,3,5-triene 150.14 5367412 BXGC0032338 n.a C30H46O2 QGPIUZIWMRUUCS-FXTFSDNBSA-N O=C[C@]12CC[C@@]3(C(=CC[C@@H]4[C@@]3(C)CC[C@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(CC1)(C)C)C InChI=1S/C30H46O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-23H,9-18H2,1-7H3/t21-,22+,23-,27-,28+,29+,30+/m0/s1 438.35 BXGC0032339 bornyl acetate C12H20O2 KGEKLUUHTZCSIP-UPCOPKIUSA-N CC(=O)OC1C[C@@H]2C([C@]1(C)CC2)(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10?,12-/m1/s1 [(1R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 196.15 57505377 BXGC0032340 isoadenolin J C22H28O7 GSKRIVQTOXDITI-WNRVNUESSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2O)([C@@]12C3=CC[C@H]([C@H]2O)C(=C)C1=O)O)(C)C InChI=1S/C22H28O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h6,12,14-15,17-18,25-27H,1,5,7-9H2,2-4H3/t12-,14-,15+,17+,18-,20+,21-,22+/m0/s1 404.18 56673380 CHEMBL1802165 BXGC0032341 n.a C16H22O4 QKESIZAEBRXOLV-JCSUNJAGSA-N C/C=C(/C(=O)Oc1cc(C)ccc1[C@@](OC)(CO)C)\C InChI=1S/C16H22O4/c1-6-12(3)15(18)20-14-9-11(2)7-8-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3/b12-6+/t16-/m0/s1 278.15 BXGC0032342 null C9H14O MMTBDIDPDFBJIC-UHFFFAOYSA-N CC(=C1CCCCC1=O)C InChI=1S/C9H14O/c1-7(2)8-5-3-4-6-9(8)10/h3-6H2,1-2H3 2-propan-2-ylidenecyclohexan-1-one 138.1 26252 BXGC0032343 n.a C8H16O MOISVRZIQDQVPF-JIGDXULJSA-N C[C@@H]1CCC[C@@H]([C@H]1O)C InChI=1S/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3/t6-,7+,8+ 128.12 BXGC0032344 selligueain A C45H36O15 PMDYNLFGCCRGRX-HMQYECKYSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]([C@H]1O)c1c(O)cc(c3c1O[C@@H]([C@H](C3)O)c1ccc(cc1)O)O)c(O)cc1c2[C@H]2c3c(O)cc(cc3O[C@@](O1)([C@@H]2O)c1ccc(cc1)O)O InChI=1S/C45H36O15/c46-21-7-1-18(2-8-21)40-30(54)15-25-26(50)16-28(52)34(42(25)57-40)37-35-29(53)17-32-36(43(35)58-41(39(37)55)19-3-9-22(47)10-4-19)38-33-27(51)13-24(49)14-31(33)59-45(60-32,44(38)56)20-5-11-23(48)12-6-20/h1-14,16-17,30,37-41,44,46-56H,15H 816.21 10463123 CHEMBL452122 BXGC0032345 Saikosaponin K C47H76O17 XRNWDZJBEMYAFL-LLIBEDNJSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3C=CC3=C4CC(C)(C)CCC4([C@@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H76O17/c1-22-31(53)37(63-41-38(34(56)33(55)26(18-48)61-41)64-39-35(57)32(54)25(51)19-59-39)36(58)40(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,25-41,48-58H,10-21H2 (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(h 912.51 11968311 BXGC0032346 Norisotetrandrine C37H40N2O6 BIQLCSCFEQRHME-WDYNHAJCSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3NCC2)ccc4OC)cc1)C InChI=1S/C37H40N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29+/m1/s1 608.29 9960485 CHEMBL450175 BXGC0032347 kauran-16,17-diol C20H34O2 LCYWCTWYVKIBSA-URTLRTLISA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15-,16+,18-,19+,20+/m1/s1 306.26 13816761 CHEMBL3357413 BXGC0032348 (E)-Senkyunolide E C12H12O3 RAGLCXMIVOLFJJ-YRNVUSSQSA-N CCC(/C=C\1/OC(=O)c2c1cccc2)O InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3/b11-7+ (3E)-3-(2-hydroxybutylidene)-2-benzofuran-1-one 204.08 101621396 BXGC0032349 mesembrenone C17H21NO3 HDNHBCSWFYFPAN-IRXDYDNUSA-N COc1cc(ccc1OC)[C@@]12CCN([C@H]2CC(=O)C=C1)C InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1 (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one 287.15 216272 BXGC0032350 sophoraflavoside II C48H76O20 SJVKMVMKJONZFJ-UHFFFAOYSA-N OCC1OC(OC2C(O)OC(C(C2O)O)C)C(C(C1O)O)OC1C(OC(C(C1O)O)C(=O)O)OC1CCC2(C(C1(C)CO)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(CC1O)C(=O)O)C)C)C InChI=1S/C48H76O20/c1-20-28(52)30(54)35(39(60)63-20)68-40-36(31(55)29(53)23(18-49)64-40)66-37-33(57)32(56)34(38(58)59)67-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-37,39-4 6-[[11-carboxy-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carbox 972.49 197561 BXGC0032351 Nalorphine C19H21NO3 UIQMVEYFGZJHCZ-SSTWWWIQSA-N C=CCN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1 (4R,4aR,7S,7aR,12bS)-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 311.15 5284595 50367061 CHEMBL415284 BXGC0032352 n.a C50H50O10 IYUZDUFYWMTORD-RLFKZRTMSA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C(=O)c1c(oc2c1cc(O)c(c2CC=C(C)C)O)c1cc2C=CC(Oc2cc1O)(C)C)COc1c3cc(CC=C(C)C)c(c1)O)C InChI=1S/C50H50O10/c1-24(2)9-12-27-17-33-41(21-37(27)51)57-23-36-31-19-35(43(54)29(13-10-25(3)4)46(31)58-48(33)36)45(56)42-34-20-39(53)44(55)30(14-11-26(5)6)47(34)59-49(42)32-18-28-15-16-50(7,8)60-40(28)22-38(32)52/h9-11,15-22,36,48,51-55H,12-14,23H2,1-8H [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[5,6-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone 810.34 25208908 BXGC0032353 (5R)-5beta-(3,4,5-Trimethoxyphenyl)-7alpha-(hydroxymethyl)-8alpha-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-5,6,7,8-tetrahydronaphtho[2,3-d]-1,3-dioxole-6beta-carboxylic acid methyl ester C35H46O19 NIVNNGDLABRQBL-RMEFFHMBSA-N OC[C@@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2cc3OCOc3cc2[C@H]([C@H]1C(=O)OC)c1cc(OC)c(c(c1)OC)OC InChI=1S/C35H46O19/c1-45-19-5-13(6-20(46-2)32(19)47-3)23-14-7-17-18(51-12-50-17)8-15(14)31(16(9-36)24(23)33(44)48-4)54-35-30(43)28(41)26(39)22(53-35)11-49-34-29(42)27(40)25(38)21(10-37)52-34/h5-8,16,21-31,34-43H,9-12H2,1-4H3/t16-,21+,22+,23+,24-,25+,26+,2 methyl (5R,6R,7R,8S)-7-(hydroxymethyl)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate 770.26 10887221 BXGC0032354 (6S)-6beta-(4-Bromo-1H-pyrrole-2-ylcarbonyloxymethyl)-6-methyl-1,4,5,6-tetrahydropyrimidine-4alpha-carboxylic acid C12H14BrN3O4 GIJXHAABQHRBTG-CABZTGNLSA-N C[C@@]1(COC(=O)c2cc(c[nH]2)Br)C[C@H](N=CN1)C(=O)O InChI=1S/C12H14BrN3O4/c1-12(3-9(10(17)18)15-6-16-12)5-20-11(19)8-2-7(13)4-14-8/h2,4,6,9,14H,3,5H2,1H3,(H,15,16)(H,17,18)/t9-,12-/m0/s1 (4S,6S)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid 343.02 11739421 BXGC0032355 Taxacustin C28H40O12 JJAWOGHJFADXHB-LRXFYOHXSA-N CC(=O)O[C@H]1CC2OCC2(C2C1(C)C(OC(=O)C)[C@@H](O)C1=C(C)C(CC1(C2OC(=O)C)C(O)(C)C)O)OC(=O)C InChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(34)23(38-14(3)30)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17?,18-,19?,21-,22?,23?,24?,26?,27?,28?/m0/s1 568.25 5321643 BXGC0032356 dodeca-2E,4E,8Z-trienoic acid isobutylamide C16H27NO BIALAUUMSWBKIU-AYDIKMHNSA-N CCC/C=C\CC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18)/b7-6-,11-10+,13-12+ (2E,4E,8Z)-N-(2-methylpropyl)dodeca-2,4,8-trienamide 249.21 15609890 CHEMBL459132 BXGC0032357 cyclocumarol C20H18O4 ZGFASEKBKWVCGP-UHFFFAOYSA-N COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3 2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one 322.12 10606 CHEMBL2104144 BXGC0032358 n.a C22H22O12 CLYDDTSYSNAITP-IBYIZXSESA-N OC[C@@H]1O[C@H](Oc2cc(OC)cc3c2c(=O)c(c(o3)c2ccc(c(c2)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-9-5-12-15(13(6-9)33-22-20(30)18(28)16(26)14(7-23)34-22)17(27)19(29)21(32-12)8-2-3-10(24)11(25)4-8/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m0/s1 478.11 BXGC0032359 Leoheterin C20H30O4 PVHCSUICRAIGCK-YJLWDSPXSA-N O=C1[C@H](O)[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCc1cocc1 InChI=1S/C20H30O4/c1-13-15(21)16(22)17-18(2,3)8-5-9-19(17,4)20(13,23)10-6-14-7-11-24-12-14/h7,11-13,15,17,21,23H,5-6,8-10H2,1-4H3/t13-,15-,17+,19+,20-/m1/s1 (2R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-2,4-dihydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one 334.21 15726751 CHEMBL3234610 BXGC0032360 6-methyl-2-heptanone C8H16O DPLGXGDPPMLJHN-UHFFFAOYSA-N CC(CCCC(=O)C)C InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3 6-methylheptan-2-one 128.12 13572 BXGC0032361 BZCDBFSKNLHOIM-WIVQCPOBSA- C31H50O6 BZCDBFSKNLHOIM-WIVQCPOBSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)CO)O)O)(C)C InChI=1S/C31H50O6/c1-26(2)12-13-31(25(36)37-7)19(14-26)18-8-9-22-27(3)15-20(33)24(35)28(4,17-32)21(27)10-11-29(22,5)30(18,6)16-23(31)34/h8,19-24,32-35H,9-17H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28-,29+,30+,31+/m0/s1 methyl (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 518.36 14543229 BXGC0032362 isopimaral C20H30O NLLZQKHFTCHPED-VYJAJWGXSA-N C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C=O)C1 InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde 286.23 12311183 BXGC0032363 n.a C36H40O8 NELSZIWJYBGDFE-HKTHSEFVSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)c2ccccc2)C[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)O)\C InChI=1S/C36H40O8/c1-20-17-26-27(35(26,5)6)18-28(43-33(39)24-13-9-7-10-14-24)22(3)31(42-23(4)37)29-30(21(2)19-36(29,41)32(20)38)44-34(40)25-15-11-8-12-16-25/h7-17,21,26-31,41H,3,18-19H2,1-2,4-6H3/b20-17+/t21-,26+,27-,28+,29+,30-,31-,36+/m0/s1 600.27 BXGC0032364 Abieta-8,11,13-trien-7alpha-ol C20H30O JMYBTVXXLMTVKS-WSTZPKSXSA-N O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(cc2)C(C)C)C InChI=1S/C20H30O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,17-18,21H,6,9-10,12H2,1-5H3/t17-,18+,20-/m1/s1 (4aS,9R,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol 286.23 21764434 CHEMBL3799137 BXGC0032365 Tetradecanoylphorbol Acetate C36H56O8 PHEDXBVPIONUQT-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)C)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3 616.4 4792 BXGC0032366 Gelsemicine C20H26N2O4 RIHQHYIWKHVLRH-XKTBTPLDSA-N CC[C@H]1N[C@@H]2[C@@H]3[C@H]1C[C@H]([C@]1(C2)c2ccc(cc2N(C1=O)OC)OC)OC3 InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1 358.19 5462428 CHEMBL523430 BXGC0032367 6-[(9Z,12Z)-9,12-Heptadecadienyl]salicylic acid C24H36O3 YUWIWHLZEVCYFN-HHWLVVFRSA-N CCCC/C=C/C/C=C/CCCCCCCCc1cccc(c1C(=O)O)O InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h5-6,8-9,17,19-20,25H,2-4,7,10-16,18H2,1H3,(H,26,27)/b6-5+,9-8+ 2-[(9E,12E)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid 372.27 101688430 BXGC0032368 Sparteine C15H26N2 SLRCCWJSBJZJBV-TUVASFSCSA-N C1CC[C@@H]2N(C1)C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1 234.21 7014 CHEMBL412873 BXGC0032369 Vicenin 1 C26H28O14 OVMFOVNOXASTPA-ISRRCNJUSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17+,18-,21+,22?,23?,25+,26+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 564.15 44257662 BXGC0032370 Desapidinol C11H14O4 SIAXRISTUAUQAK-UHFFFAOYSA-N CCCC(=O)c1c(O)cc(cc1O)OC InChI=1S/C11H14O4/c1-3-4-8(12)11-9(13)5-7(15-2)6-10(11)14/h5-6,13-14H,3-4H2,1-2H3 1-(2,6-dihydroxy-4-methoxyphenyl)butan-1-one 210.09 597630 BXGC0032371 n.a C30H50O LPZCCMIISIBREI-WJGZXGSFSA-N C/C=C(/C(C)C)\CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8+/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1 426.39 BXGC0032372 n.a C42H64O14 CWDHKGKLSUVPHS-RSPVUSMQSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)C1=CC(=O)O[C@H]1C InChI=1S/C42H64O14/c1-20-27(15-33(44)50-20)41(5)13-12-26-25(40(41)46)11-10-24-14-29(28(43)19-42(24,26)6)54-34-17-31(48-8)38(22(3)52-34)56-36-18-32(49-9)39(23(4)53-36)55-35-16-30(47-7)37(45)21(2)51-35/h10,15,20-23,25-26,28-32,34-39,43,45H,11-14,16-19H2,1-9 (2S)-3-[(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phe 792.43 25232020 CHEMBL4202774 BXGC0032373 (-)-Neoclovene-(I), dihydro- C15H26 MGUPDCNFBFALJD-UHFFFAOYSA-N CC1CCCC2(C3C1CC2C(C3)(C)C)C InChI=1S/C15H26/c1-10-6-5-7-15(4)12-9-14(2,3)13(15)8-11(10)12/h10-13H,5-9H2,1-4H3 206.2 557156 BXGC0032374 Isocorynoxeine C22H26N2O4 MUVGVMUWMAGNSY-VKCGGMIFSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1C=C)CC[C@]12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1 methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 382.19 3037448 CHEMBL481359 BXGC0032375 Artepillin C19H24O3 KABCFARPAMSXCC-JXMROGBWSA-N CC(=CCc1cc(/C=C/C(=O)O)cc(c1O)CC=C(C)C)C InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+ (E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid 300.17 5472440 50362836 CHEMBL456309 BXGC0032376 Ostruthin C19H22O3 INBMTJJPUABOQJ-VGOFMYFVSA-N C/C(=C\Cc1cc2ccc(=O)oc2cc1O)/CCC=C(C)C InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+ 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one 298.16 5281420 CHEMBL1812645 BXGC0032377 4-Hydroxycinnamic acid C9H8O3 NGSWKAQJJWESNS-UHFFFAOYSA-N OC(=O)C=Cc1ccc(cc1)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) 3-(4-hydroxyphenyl)prop-2-enoic acid 164.05 322 BXGC0032378 Chrysanthenyl acetate C12H18O2 UASZOTVHPVEMQR-HBNTYKKESA-N CC(=O)O[C@@H]1[C@@H]2CC=C([C@H]1C2(C)C)C InChI=1S/C12H18O2/c1-7-5-6-9-11(14-8(2)13)10(7)12(9,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1 [(1R,5S,7R)-4,6,6-trimethyl-7-bicyclo[3.1.1]hept-3-enyl] acetate 194.13 10899521 BXGC0032379 n.a C46H76O17 LKOPAIREOLJBAY-ISYCRMESSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C46H76O17/c1-41(2)13-14-46(21-49)23(15-41)22-7-8-28-42(3)11-10-30(43(4,20-48)27(42)9-12-44(28,5)45(22,6)16-29(46)52)61-39-36(32(54)25(51)19-59-39)63-40-37(34(56)33(55)26(17-47)60-40)62-38-35(57)31(53)24(50)18-58-38/h7,23-40,47-57H,8-21H2,1-6H3/t2 900.51 BXGC0032380 2,6-Octadien-1-ol C8H14O ONYJRUXYOCZIAW-BLWKUPHCSA-N C/C=C/CC/C=C/CO InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2-3,6-7,9H,4-5,8H2,1H3/b3-2+,7-6+ (2E,6E)-octa-2,6-dien-1-ol 126.1 6366591 BXGC0032381 Daucosterol C35H60O6 NPJICTMALKLTFW-OFUAXYCQSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 576.44 5742590 50257635 CHEMBL506678 BXGC0032382 Isomaltopaeoniflorin C29H38O16 XDSDFGIAGIOVGG-FZXMSPJCSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@]34C[C@@H]5[C@@]4(COC(=O)c4ccccc4)[C@@H]4O[C@@]3(C)C[C@]5(O4)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O16/c1-26-10-28(38)15-7-29(26,27(15,25(44-26)45-28)11-40-22(37)12-5-3-2-4-6-12)43-24-21(36)19(34)17(32)14(42-24)9-39-23-20(35)18(33)16(31)13(8-30)41-23/h2-6,13-21,23-25,30-36,38H,7-11H2,1H3/t13-,14-,15-,16-,17-,18+,19+,20-,21-,23+,24+,25-,2 642.22 101001429 BXGC0032383 PALMATRUBINE C20H19NO4 QBUIDYLGKMWNEA-UHFFFAOYSA-O COC1=CC=c2c(C1=O)c[n+]1c(c2)c2cc(OC)c(cc2CC1)OC InChI=1S/C20H19NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,8-11H,6-7H2,1-3H3/p+1 2,3,10-trimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9-one 338.14 10547386 CHEMBL3139798 BXGC0032384 (?)-Raphidecursinol B C23H30O7 KKEKLEUWEJUCRA-SZNDQCEHSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)C InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3/t14-,21+/m1/s1 (1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-ol 418.2 25751148 BXGC0032385 bulbophyllanthrin C16H14O4 ZRZLQDVGZXYWJD-UHFFFAOYSA-N COc1c(O)c(OC)cc2c1c1c(O)cccc1cc2 InChI=1S/C16H14O4/c1-19-12-8-10-7-6-9-4-3-5-11(17)13(9)14(10)16(20-2)15(12)18/h3-8,17-18H,1-2H3 2,4-dimethoxyphenanthrene-3,5-diol 270.09 44445443 CHEMBL253981 BXGC0032386 scorzoneric acid C29H36O12 HZXRJYJZHWLQDS-HPTKVVQYSA-N CCCCCC(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc(CC(=O)CCc2ccc(cc2)O)c(c(c1)C(=O)O)O InChI=1S/C29H36O12/c1-2-3-4-5-23(33)41-27-26(36)25(35)22(15-30)40-29(27)39-20-13-17(24(34)21(14-20)28(37)38)12-19(32)11-8-16-6-9-18(31)10-7-16/h6-7,9-10,13-14,22,25-27,29-31,34-36H,2-5,8,11-12,15H2,1H3,(H,37,38)/t22-,25-,26+,27-,29-/m1/s1 5-[(2S,3R,4S,5S,6R)-3-hexanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-3-[4-(4-hydroxyphenyl)-2-oxobutyl]benzoic acid 576.22 16736246 CHEMBL390166 BXGC0032387 Allyl isopropyl sulfide C6H12S OJBPXSILEFOOQD-UHFFFAOYSA-N C=CCSC(C)C InChI=1S/C6H12S/c1-4-5-7-6(2)3/h4,6H,1,5H2,2-3H3 2-prop-2-enylsulfanylpropane 116.07 521309 BXGC0032388 7,6'-Dihydroxy-3'-methoxyisoflavone C16H12O5 RKJOOKNTHXOANR-UHFFFAOYSA-N COc1ccc(c(c1)c1coc2c(c1=O)ccc(c2)O)O InChI=1S/C16H12O5/c1-20-10-3-5-14(18)12(7-10)13-8-21-15-6-9(17)2-4-11(15)16(13)19/h2-8,17-18H,1H3 7-hydroxy-3-(2-hydroxy-5-methoxyphenyl)chromen-4-one 284.07 5316794 BXGC0032389 Debneyol C15H26O2 XJXXJYGANFEEDD-INTODGSJSA-N OCC([C@@H]1CC=C2[C@@](C1)(C)C(C)CCC2)(O)C InChI=1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11?,13-,14-,15?/m1/s1 2-[(2R,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol 238.19 5316408 BXGC0032390 n.a C68H50O44 CGTQPVKZNROYFH-SKEITSDKSA-N O=C[C@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@@H]1O)cc(c(c2O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]([C@H]([C@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C=O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C68H50O44/c69-12-37(107-61(96)16-1-24(71)43(83)25(72)2-16)59(111-62(97)17-3-26(73)44(84)27(74)4-17)57-35(82)15-105-65(100)22-11-36(50(90)54(94)42(22)41-21(67(102)109-57)9-32(79)48(88)53(41)93)106-56-23(10-33(80)49(89)55(56)95)68(103)108-38(13-70) 1570.17 BXGC0032391 Sid506287 C19H21NO2 XFLPKTCBCLWABD-UHFFFAOYSA-N COc1ccc2c(c1CC=C(C)C)[nH]c1c2cc(c(c1)O)C InChI=1S/C19H21NO2/c1-11(2)5-6-14-18(22-4)8-7-13-15-9-12(3)17(21)10-16(15)20-19(13)14/h5,7-10,20-21H,6H2,1-4H3 7-methoxy-3-methyl-8-(3-methylbut-2-enyl)-9H-carbazol-2-ol 295.16 375146 CHEMBL507794 BXGC0032392 phaitanthrin E C17H12N2O3 SJEKGIWFCNGPHF-UHFFFAOYSA-N COC(=O)c1c2[nH]c3ccccc3c(=O)n2c2c1cccc2 InChI=1S/C17H12N2O3/c1-22-17(21)14-11-7-3-5-9-13(11)19-15(14)18-12-8-4-2-6-10(12)16(19)20/h2-9,18H,1H3 292.08 24970645 CHEMBL461718 BXGC0032393 n.a C62H102O32 QKXJVGUKXZMXGY-MLGIBEGGSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(CC2=O)C)CC[C@]2([C@@H]4C[C@@H]3[C@@H]2[C@@H]([C@@](O3)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C InChI=1S/C62H102O32/c1-22(19-82-54-48(79)45(76)41(72)34(16-63)87-54)9-12-62(81-6)23(2)37-33(94-62)14-28-26-8-7-25-13-32(29(66)15-61(25,5)27(26)10-11-60(28,37)4)86-58-52(93-57-49(80)44(75)38(69)24(3)85-57)51(43(74)35(17-64)88-58)91-59-53(92-56-47(78)40(71) 1358.64 BXGC0032394 n.a C19H28O3 IIWOLNJDGXELID-IEVBVKOFSA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC(=O)C2)C)C InChI=1S/C19H28O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11-12,14-15,17,20H,3-10H2,1-2H3/t11-,12+,14-,15-,17+,18-,19-/m0/s1 304.2 BXGC0032395 marianine C31H50O3 UVPFSDRHWXKUSF-FRIHGVDDSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CCC(=C)C(O)(C)C InChI=1S/C31H50O3/c1-19(10-11-20(2)28(5,6)34)21-12-17-31(9)26-22(13-16-30(21,31)8)29(7)15-14-25(33)27(3,4)24(29)18-23(26)32/h19,21,24-25,33-34H,2,10-18H2,1,3-9H3/t19-,21-,24+,25+,29-,30-,31+/m1/s1 (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 470.38 11569021 BXGC0032396 5-methoxyxanthocercin A C28H26O11 PDFRGLKIUUWXHS-RCZVLFRGSA-N COc1cc2c(c3c1O[C@H](c1cc(OC)c(c(c1)OC)O)[C@H](O3)CO)occ(c2=O)c1ccc(c(c1)O)OC InChI=1S/C28H26O11/c1-33-18-6-5-13(7-17(18)30)16-12-37-26-15(23(16)31)10-21(36-4)27-28(26)38-22(11-29)25(39-27)14-8-19(34-2)24(32)20(9-14)35-3/h5-10,12,22,25,29-30,32H,11H2,1-4H3/t22-,25-/m1/s1 (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-hydroxy-4-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one 538.15 10886024 CHEMBL466784 BXGC0032397 agastenol C27H26O8 NYOJCGUMMQIVQV-HPMYTTEASA-N COc1cc(ccc1O)[C@@H]1OC/C(=C/c2ccc(c(c2)OC)O)/[C@H]1COC(=O)c1ccc(cc1)O InChI=1S/C27H26O8/c1-32-24-12-16(3-9-22(24)29)11-19-14-34-26(18-6-10-23(30)25(13-18)33-2)21(19)15-35-27(31)17-4-7-20(28)8-5-17/h3-13,21,26,28-30H,14-15H2,1-2H3/b19-11-/t21-,26+/m1/s1 [(2R,3S,4E)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-3-yl]methyl 4-hydroxybenzoate 478.16 10073783 CHEMBL464349 BXGC0032398 Takanechromone A C16H18O9 BILSMWHIUSWVKI-LMXXTMHSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O9/c1-6-5-23-9-3-7(2-8(18)11(9)12(6)19)24-16-15(22)14(21)13(20)10(4-17)25-16/h2-3,5,10,13-18,20-22H,4H2,1H3/t10-,13-,14+,15-,16-/m1/s1 5-hydroxy-3-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 354.1 25243496 BXGC0032399 n.a C28H34O9 KPDOJFFZKAUIOE-OFTYJYPWSA-N CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@@]4([C@@]1(C(=O)C2)C)O[C@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22+,25+,26-,27+,28+/m1/s1 514.22 BXGC0032400 n.a C23H24O11 URUMYDGZBWVMMP-DODNOZFWSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-14-4-3-10(5-16(14)31-2)15-8-13(26)19-12(25)6-11(7-17(19)33-15)32-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 476.13 118710991 CHEMBL3325486 BXGC0032401 Conarrhimine C21H34N2 WXUYRHRCXDRFJK-LQOGWUMHSA-N N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](NC2)C)C1)C InChI=1S/C21H34N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,13,15-19,23H,4-12,22H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1 314.27 12303820 BXGC0032402 Licochalcone E C21H22O4 SWPKMTGYQGHLJS-RNVIBTMRSA-N COc1cc(O)c(cc1/C=C/C(=O)c1ccc(cc1)O)[C@H](C(=C)C)C InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3/b10-7+/t14-/m0/s1 (E)-3-[4-hydroxy-2-methoxy-5-[(2S)-3-methylbut-3-en-2-yl]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one 338.15 46209991 50344622 CHEMBL1779057 BXGC0032403 (2aS)-2a,4,5,5abeta,6,6abeta,9bbeta,9c-Octahydro-9,9cbeta-dimethyl-2H-naphtho[1,8-bc:3,2-b']difuran-2,8(3H)-dione C15H18O4 XTSBENNQJJYWQF-HGBDMZGYSA-N CC1=C2[C@@H](OC1=O)C[C@@H]1[C@@]3([C@H]2OC(=O)[C@H]3CCC1)C InChI=1S/C15H18O4/c1-7-11-10(18-13(7)16)6-8-4-3-5-9-14(17)19-12(11)15(8,9)2/h8-10,12H,3-6H2,1-2H3/t8-,9-,10+,12+,15+/m1/s1 262.12 12095918 CHEMBL2252625 BXGC0032404 n.a C15H24 ZCJQJJWNFDNQGZ-NWANDNLSSA-N CC1=CCC[C@]2([C@]31CC[C@H]2C(C3)(C)C)C InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m0/s1 204.19 BXGC0032405 naringin C27H32O14 DFPMSGMNTNDNHN-VVEPWVCASA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16+,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 (2R)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 580.18 3000627 BXGC0032406 isololiolide C11H16O3 XEVQXKKKAVVSMW-CPCISQLKSA-N O[C@@H]1C[C@]2(C)OC(=O)C=C2C(C1)(C)C InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11-/m0/s1 (6S,7aS)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one 196.11 11019783 BXGC0032407 n.a C16H12O6 WADODAMIIIIYNZ-OAHLLOKOSA-N COc1cc2O[C@@H](O)c3c4c2c(c1)ccc4c(=O)oc3OC InChI=1S/C16H12O6/c1-19-8-5-7-3-4-9-12-11(7)10(6-8)21-15(18)13(12)16(20-2)22-14(9)17/h3-6,15,18H,1-2H3/t15-/m1/s1 300.06 BXGC0032408 n.a C39H60O12 WUDBXVQNMOTFEE-PMWGGTGCSA-N CO[C@@H]1/C=C/C=C(\C)/C[C@@H](C)[C@@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)\OC)\C)C InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-1 720.41 BXGC0032409 Bruceajavanone A 7-acetate C40H58O9 GTRFQPHJLLOEKM-XRSRLCKASA-N CCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2([C@H]1[C@@]1(C)C=CC(=O)C([C@@H]1C[C@H]2OC(=O)C)(C)C)C)[C@@H]1C[C@H](O[C@@H]1OC(=O)C)[C@@H]1OC1(C)C InChI=1S/C40H58O9/c1-11-12-13-14-32(44)47-27-21-39(9)25(24-19-26(34-37(6,7)49-34)48-35(24)46-23(3)42)15-16-28(39)40(10)31(45-22(2)41)20-29-36(4,5)30(43)17-18-38(29,8)33(27)40/h16-18,24-27,29,31,33-35H,11-15,19-21H2,1-10H3/t24-,25-,26-,27+,29-,31+,33+,34-, [(5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate 682.41 44582339 CHEMBL504211 BXGC0032410 n.a C15H28O3 HZQODNRPUJAVLV-VYDRJRHOSA-N CC([C@@]1(O)CC[C@@]2([C@H](C1)[C@@](C)(O)CC[C@H]2O)C)C InChI=1S/C15H28O3/c1-10(2)15(18)8-7-13(3)11(9-15)14(4,17)6-5-12(13)16/h10-12,16-18H,5-9H2,1-4H3/t11-,12+,13+,14-,15+/m0/s1 256.2 BXGC0032411 2,4,7-Trimethoxyphenanthren-3-Ol C17H16O4 PPSSKXJCNJHWMI-UHFFFAOYSA-N COc1ccc2c(c1)ccc1c2c(OC)c(c(c1)OC)O InChI=1S/C17H16O4/c1-19-12-6-7-13-10(8-12)4-5-11-9-14(20-2)16(18)17(21-3)15(11)13/h4-9,18H,1-3H3 2,4,7-trimethoxyphenanthren-3-ol 284.1 44445442 CHEMBL252356 BXGC0032412 EUPAROTIN C20H24O7 ADBOAFOIAMBXJT-CZNBXQLSSA-N C/C=C(/C(=O)O[C@@H]1C[C@]2(CO2)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)C(=C[C@H]2O)C)\C InChI=1S/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5+/t12-,13-,14-,15+,16+,19+,20-/m1/s1 [(3aR,4R,6R,6aR,7R,9aS,9bS)-7,9a-dihydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-2-methylbut-2-enoate 376.15 10384889 CHEMBL518194 BXGC0032413 cohumulone C20H28O5 DRSITEVYZGOOQG-UHFFFAOYSA-N CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)C(C)C)(O)CC=C(C)C)C InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 348.19 196915 BXGC0032414 Acetic Acid 1-(5-{4-[6-(5-Bromo-2,6,6-Trimethyl-Tetrahydro-Pyran-2-Yl)-8A-Methyl-Octahydro-Pyrano[3,2-B]Pyran-2-Yl]-1,4-Dihydroxy-Pentyl}-5-Methyl-Tetrahydro-Furan-2-Yl)-1-Methyl-Ethyl Ester C32H55BrO8 CFIPFJIKZAGWFH-WMYXADBDSA-N O[C@H]([C@@]1(C)CC[C@@H](O1)C(OC(=O)C)(C)C)CC[C@@]([C@H]1CC[C@@H]2[C@](O1)(C)CC[C@@H](O2)[C@]1(C)CC[C@H](C(O1)(C)C)Br)(O)C InChI=1S/C32H55BrO8/c1-20(34)38-28(4,5)23-14-18-30(7,39-23)22(35)13-16-29(6,36)24-10-11-25-31(8,40-24)19-15-26(37-25)32(9)17-12-21(33)27(2,3)41-32/h21-26,35-36H,10-19H2,1-9H3/t21-,22+,23-,24-,25-,26-,29+,30-,31+,32+/m1/s1 2-[(2R,5R)-5-[(1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate 646.31 125904 CHEMBL17664 BXGC0032415 Acetophenone-d5 C8H8O KWOLFJPFCHCOCG-VIQYUKPQSA-N c1([2H])c([2H])c([2H])c(c(c1C(=O)C)[2H])[2H] InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3/i2D,3D,4D,5D,6D 1-(2,3,4,5,6-pentadeuteriophenyl)ethanone 120.06 11457690 BXGC0032416 (2R)-2beta-[3-Methoxy-4-(beta-D-glucopyranosyloxy)phenyl]-5-(3-hydroxypropyl)-7-hydroxy-2,3-dihydrobenzofuran-3alpha-methanol C25H32O11 FQDMAUIPHMDBJV-SCXLGCMQSA-N OCCCc1cc(O)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H32O11/c1-33-18-9-13(4-5-17(18)34-25-22(32)21(31)20(30)19(11-28)35-25)23-15(10-27)14-7-12(3-2-6-26)8-16(29)24(14)36-23/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3/t15-,19-,20-,21+,22-,23+,25-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 508.19 101165148 BXGC0032417 [(5alpha,9alpha,8beta,10beta,13beta)-15alpha-Hydroxykaura-16-ene-2beta-yl]beta-D-glucopyranoside C26H42O7 VCAJWPCMGGZDIY-VWHHIUFVSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@H]3[C@@](C2)(C)[C@H]2CC[C@H]4C[C@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H42O7/c1-13-14-5-6-18-25(4)11-15(32-23-21(30)20(29)19(28)16(12-27)33-23)10-24(2,3)17(25)7-8-26(18,9-14)22(13)31/h14-23,27-31H,1,5-12H2,2-4H3/t14-,15+,16+,17-,18+,19+,20-,21+,22-,23+,25-,26-/m0/s1 466.29 102478827 BXGC0032418 Decumbic acid C9H12O4 GMDXRLRSQUTZAT-ZCFIWIBFSA-N CCC[C@H]1OC(=O)C(=C1C(=O)O)C InChI=1S/C9H12O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h6H,3-4H2,1-2H3,(H,10,11)/t6-/m1/s1 (2R)-4-methyl-5-oxo-2-propyl-2H-furan-3-carboxylic acid 184.07 71360444 BXGC0032419 Lanceol C15H24O HBVOEGGRCJCMLG-DTHCKZEYSA-N OC/C(=C/CCC(=C)[C@H]1CCC(=CC1)C)/C InChI=1S/C15H24O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,15-16H,3-4,6,8-11H2,1-2H3/b13-5+/t15-/m1/s1 (2E)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dien-1-ol 220.18 15560069 CHEMBL443875 BXGC0032420 Mangol II C23H38O2 KDUIMXINOLVPCT-WAYWQWQTSA-N CCCC/C=C\CCCCCCCCCCCc1cc(O)cc(c1)O InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5- 5-[(Z)-heptadec-12-enyl]benzene-1,3-diol 346.29 5281859 CHEMBL1795548 BXGC0032421 3,4-methylenedioxy-5-methoxycinnamyl alcohol C11H12O4 QSGMKFMIYYKIKX-UHFFFAOYSA-N OCC=Cc1cc(OC)c2c(c1)OCO2 InChI=1S/C11H12O4/c1-13-9-5-8(3-2-4-12)6-10-11(9)15-7-14-10/h2-3,5-6,12H,4,7H2,1H3 3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-ol 208.07 85441832 BXGC0032422 Isosalicifolin C20H20O6 RJVKWKAOIHNOQD-GFKDLEGOSA-N COc1cc(ccc1O)C[C@H]1COC(=O)/C/1=C/c1ccc(c(c1)OC)O InChI=1S/C20H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,8-10,14,21-22H,7,11H2,1-2H3/b15-8+/t14-/m0/s1 (3E,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one 356.13 638390 BXGC0032423 cyanidin 3-O-glucoside C21H20O11.ClH YTMNONATNXDQJF-NAQCLLOPSA-N OC[C@H]1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)[O-])O)O)[C@@H]([C@H]([C@@H]1O)O)O.Cl InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21?;/m1./s1 (3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride 449.11 12303221 BXGC0032424 3,3,4,5-tetramethylcyclohexan-1-one C10H18O RIAQBNSPOHNARJ-UHFFFAOYSA-N O=C1CC(C)C(C(C1)(C)C)C InChI=1S/C10H18O/c1-7-5-9(11)6-10(3,4)8(7)2/h7-8H,5-6H2,1-4H3 3,3,4,5-tetramethylcyclohexan-1-one 154.14 89211994 BXGC0032425 beta-Obscurine C17H24N2O SIQKNJDHWYZFFT-IPJQOSJUSA-N C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4C)ccc(n3)O InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1 272.19 5460546 BXGC0032426 3,5-Di-O-methyl-8-prenylafzelechin-4beta-ol C22H26O6 AKUNVGUOSVISDJ-VWPQPMDRSA-N CO[C@@H]1[C@H](Oc2c([C@@H]1O)c(OC)cc(c2CC=C(C)C)O)c1ccc(cc1)O InChI=1S/C22H26O6/c1-12(2)5-10-15-16(24)11-17(26-3)18-19(25)22(27-4)20(28-21(15)18)13-6-8-14(23)9-7-13/h5-9,11,19-20,22-25H,10H2,1-4H3/t19-,20+,22-/m0/s1 (2R,3S,4S)-2-(4-hydroxyphenyl)-3,5-dimethoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-4,7-diol 386.17 44257167 BXGC0032427 deacetylpseudolaric acid A C20H26O5 MQOMHFMKUJFDBH-SWRVIOJRSA-N CC1=CC[C@@]23[C@@](CC1)(O)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C InChI=1S/C20H26O5/c1-13-6-10-19-11-8-15(20(19,24)12-7-13)18(3,25-17(19)23)9-4-5-14(2)16(21)22/h4-6,9,15,24H,7-8,10-12H2,1-3H3,(H,21,22)/b9-4+,14-5+/t15-,18+,19+,20-/m0/s1 346.18 11977243 CHEMBL222903 BXGC0032428 protoneodioscin C51H84O22 LVTJOONKWUXEFR-ZKTFDPTGSA-N OCC1OC(O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-4 1048.55 6712584 CHEMBL1981285 BXGC0032429 n.a C20H30O4 GPLHUXZBDZJHPV-CTXRAQLPSA-N O[C@@H]1C[C@@]2(O)[C@]([C@@H]3[C@H]1[C@@H](C)c1ccoc1C3)(C)CC[C@@H](C2(C)C)O InChI=1S/C20H30O4/c1-11-12-6-8-24-15(12)9-13-17(11)14(21)10-20(23)18(2,3)16(22)5-7-19(13,20)4/h6,8,11,13-14,16-17,21-23H,5,7,9-10H2,1-4H3/t11-,13-,14+,16-,17+,19+,20-/m0/s1 334.21 BXGC0032430 Flavaspidinin C23H30O8 LEWPQJOJVZPYHV-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(C)C(=C(C1O)Cc1c(OC)cc(c(c1O)C(=O)CCC)O)O InChI=1S/C23H30O8/c1-5-7-14(24)18-16(26)10-17(31-4)12(22(18)29)9-13-20(27)11(3)21(28)19(23(13)30)15(25)8-6-2/h10-11,23,26-30H,5-9H2,1-4H3 1-[5-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,4,6-trihydroxy-3-methylcyclohexa-1,4-dien-1-yl]butan-1-one 434.19 5317355 BXGC0032431 n.a C60H102O26 GUHIVRGDCPDENT-USHZGVBOSA-N OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@ InChI=1S/C60H102O26/c1-24(2)12-11-16-60(10,86-54-49(76)44(71)39(66)30(82-54)22-77-51-46(73)41(68)36(63)25(3)79-51)27-13-18-59(9)35(27)28(62)20-33-57(7)17-15-34(56(5,6)32(57)14-19-58(33,59)8)84-55-50(85-53-48(75)43(70)38(65)29(21-61)81-53)45(72)40(67)31(83 1238.67 BXGC0032432 n.a C29H36O2 CTHDLZOITPXSJS-XPBQOANCSA-N C[C@H](C(=C)C[C@H]1O[C@@H]1c1ccc(cc1)C)C[C@H](C(=C)C[C@H]1O[C@@H]1c1ccc(cc1)C)C InChI=1S/C29H36O2/c1-18-7-11-24(12-8-18)28-26(30-28)16-22(5)20(3)15-21(4)23(6)17-27-29(31-27)25-13-9-19(2)10-14-25/h7-14,20-21,26-29H,5-6,15-17H2,1-4H3/t20-,21+,26-,27-,28-,29-/m1/s1 416.27 BXGC0032433 (+)-(S)-13Abeta-Isotylocrebrine C24H27NO4 ZRGRTHUWZSWRSQ-AWEZNQCLSA-N COc1cc2c(cc1OC)c1CN3CCC[C@H]3Cc1c1c2c(OC)c(OC)cc1 InChI=1S/C24H27NO4/c1-26-20-8-7-15-16-10-14-6-5-9-25(14)13-19(16)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1 (13aS)-3,4,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine 393.19 12304631 CHEMBL520783 BXGC0032434 Fruticoside F C37H58O8S ULGWPYHCJGMHRG-HAXSJUCQSA-N CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@]4([C@H](C3=CC[C@H]2[C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)C)CC[C@@H]4[C@H](C(=O)S)CCC(=C)C(C)C)C InChI=1S/C37H58O8S/c1-18(2)19(3)9-10-24(34(42)46)27-14-13-26-23-11-12-25-20(4)33(45-35-32(41)31(40)30(39)21(5)43-35)29(44-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,46)/t20-,21-,24+,25-,26-,27+,28 (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-acetyloxy-4,10,13-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanethioic S-acid 662.39 53355795 CHEMBL1782595 BXGC0032435 n.a C23H28O7 RKSBJQZDPAGEQW-WGOZBUGNSA-N COc1cc(cc(c1OC)OC)[C@H]1O[C@H]([C@@H]([C@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20+,21-/m1/s1 416.18 BXGC0032436 GENTIRIGENIC ACID C30H50O7 UVHCBPZJADNRKK-FQPCDPSRSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C[C@H](O)[C@@H](C(O1)(C)C)O)C(=O)O)C)C InChI=1S/C30H50O7/c1-25(2)23(34)19(32)15-30(37-25,24(35)36)18-9-13-28(5)17(18)7-8-21-26(3)12-11-22(33)27(4,16-31)20(26)10-14-29(21,28)6/h17-23,31-34H,7-16H2,1-6H3,(H,35,36)/t17-,18+,19+,20-,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1 (2S,4S,5S)-4,5-dihydroxy-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6,6-dimethyloxane-2-carboxylic acid 522.36 44423055 CHEMBL387932 BXGC0032437 n.a C12H10O4 IAOGCOUDTZVSLT-UHFFFAOYSA-N CCc1ccc2c(c1O)C(=O)C=C(C2=O)O InChI=1S/C12H10O4/c1-2-6-3-4-7-10(11(6)15)8(13)5-9(14)12(7)16/h3-5,14-15H,2H2,1H3 218.06 BXGC0032438 Peperphilippinin VI C20H24O6 DHCLUBMQECJTCD-HOTGVXAUSA-N OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc2c(c1)OCO2 InChI=1S/C20H24O6/c1-24-19-8-13(2-4-17(19)23)6-15(10-21)16(11-22)7-14-3-5-18-20(9-14)26-12-25-18/h2-5,8-9,15-16,21-23H,6-7,10-12H2,1H3/t15-,16-/m0/s1 (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol 360.16 17754956 BXGC0032439 2-METHYLOCTADECANE C19H40 KVQVGSDBGJXNGV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(C)C InChI=1S/C19H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h19H,4-18H2,1-3H3 2-methyloctadecane 268.31 15264 BXGC0032440 n.a C34H24O22 QKUFNJYSKJOKDC-GRNDSOFHSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2oc(=O)c3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O InChI=1S/C34H24O22/c35-6-16-24(44)28(55-30(46)7-1-10(36)20(40)11(37)2-7)29(34(50)53-16)56-32(48)9-4-13(39)22(42)25(45)26(9)51-15-5-14-18-17-8(31(47)54-27(18)23(15)43)3-12(38)21(41)19(17)33(49)52-14/h1-5,16,24,28-29,34-45,50H,6H2/t16-,24-,28+,29-,34-/m1/s1 784.08 BXGC0032441 Salonitenolide C15H20O4 BLDTUWFMPJJRPR-PNQYDXICSA-N OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)O InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m0/s1 (3aR,4S,6E,10Z,11aR)-4-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 264.14 5281498 CHEMBL270061 BXGC0032442 n.a C26H34O12 DJRNHAFROSMVLC-OYTVRPKJSA-N OC[C@H]1[C@@H](O[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H34O12/c1-34-18-7-12(3-5-16(18)30)24-14(9-27)15(10-28)25(38-24)13-4-6-17(19(8-13)35-2)36-26-23(33)22(32)21(31)20(11-29)37-26/h3-8,14-15,20-33H,9-11H2,1-2H3/t14-,15+,20+,21+,22-,23+,24+,25-,26+/m0/s1 538.21 BXGC0032443 5-(Phenylethynyl)thiophene-2-methanol C13H10OS CHABLRKWLJTUAQ-UHFFFAOYSA-N OCc1ccc(s1)C#Cc1ccccc1 InChI=1S/C13H10OS/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-9,14H,10H2 [5-(2-phenylethynyl)thiophen-2-yl]methanol 214.05 2822242 BXGC0032444 2,2'-disinomenine C38H44N2O8 HPPAEVBARLOWJB-QULPKBGFSA-N COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(c(c4)c1cc2C[C@@H]3N(C)CC[C@]4(c2c(c1OC)O)[C@@H]3C=C(C(=O)C4)OC)OC InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)13-19-11-21(35(47-5)33(43)31(19)37)22-12-20-14-26-24-16-30(46-4)28(42)18-38(24,8-10-40(26)2)32(20)34(44)36(22)48-6/h11-12,15-16,23-26,43-44H,7-10,13-14,17-18H2,1-6H3/t23-,24-,25+,26+,37-,38- 656.31 24770039 CHEMBL256341 BXGC0032445 n.a C30H28O9 RMXQMINHLCTDHP-JXMROGBWSA-N Oc1ccc(cc1)/C=C/C(=O)c1c(O)c(Oc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1CC(C)(C)C=C2)O InChI=1S/C30H28O9/c1-14-23(34)21(15(2)31)26(37)28(24(14)35)39-29-25(36)18-11-12-30(3,4)13-19(18)22(27(29)38)20(33)10-7-16-5-8-17(32)9-6-16/h5-12,32,34-38H,13H2,1-4H3/b10-7+ 532.17 BXGC0032446 Kudinoside G C51H82O21 NEWQZVNZNCPVEN-HVHJITHLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC2CC[C@]3(C(C2(C)C)CCC2C3CC=C3[C@@]2(C)CC[C@@]2(C3[C@@H](C)CCC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H82O21/c1-21-8-7-14-51(47(64)72-45-40(63)37(60)34(57)28(19-53)68-45)17-16-49(5)23-11-12-29-48(3,4)30(13-15-50(29,6)24(23)9-10-25(49)31(21)51)69-46-42(71-43-38(61)35(58)32(55)22(2)66-43)41(26(54)20-65-46)70-44-39(62)36(59)33(56)27(18-52)67-44/h [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,6aS,12aR)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6a,9 1030.53 11968680 BXGC0032447 Goniodiol 8-acetate C15H16O5 VWWLVBSOTCIVHI-VHDGCEQUSA-N CC(=O)O[C@@H]([C@H]([C@H]1CC=CC(=O)O1)O)c1ccccc1 InChI=1S/C15H16O5/c1-10(16)19-15(11-6-3-2-4-7-11)14(18)12-8-5-9-13(17)20-12/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14+,15-/m1/s1 [(1R,2S)-2-hydroxy-2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethyl] acetate 276.1 10945698 BXGC0032448 Scutebata D C31H38O9 XYYMUFSAXSAILU-BJNXZLPGSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@]2(C)O[C@]3(COC(=O)C3)CC[C@]2([C@@H]2[C@]1(C)C(=CC[C@H]2OC(=O)c1ccccc1)C)C InChI=1S/C31H38O9/c1-18-12-13-22(39-27(35)21-10-8-7-9-11-21)24-28(4)14-15-31(16-23(34)36-17-31)40-30(28,6)26(38-20(3)33)25(29(18,24)5)37-19(2)32/h7-12,22,24-26H,13-17H2,1-6H3/t22-,24-,25+,26+,28+,29+,30-,31-/m1/s1 [(3R,4aS,5S,6R,6aR,10R,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate 554.25 101505802 BXGC0032449 Anthemolide B C15H20O7 RRWOWEMZIKUSIK-SOGLIRPHSA-N OOC1(C)C=C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H]([C@H]([C@@]2(C)O)O)O InChI=1S/C15H20O7/c1-6-8-10(16)12(17)15(3,19)7-4-5-14(2,22-20)9(7)11(8)21-13(6)18/h4-5,7-12,16-17,19-20H,1H2,2-3H3/t7-,8-,9+,10-,11+,12-,14?,15+/m1/s1 (3aR,4R,5R,6S,6aR,9aS,9bS)-9-hydroperoxy-4,5,6-trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-2-one 312.12 100987444 BXGC0032450 (10R,11S)-10,11-Dihydro-1,3,6,8,10-pentahydroxy-11-(4-hydroxyphenyl)-5H-dibenzo[a,d]cycloheptene-5-one C21H16O7 QLUPKRIWOVDUPU-PXNSSMCTSA-N Oc1ccc(cc1)[C@@H]1[C@@H](O)c2cc(O)cc(c2C(=O)c2c1c(O)cc(c2)O)O InChI=1S/C21H16O7/c22-10-3-1-9(2-4-10)17-18-13(5-11(23)7-15(18)25)21(28)19-14(20(17)27)6-12(24)8-16(19)26/h1-8,17,20,22-27H/t17-,20-/m0/s1 (5R,6S)-1,3,5,7,9-pentahydroxy-6-(4-hydroxyphenyl)-5,6-dihydrodibenzo[2,1-[7]annulen-11-one 380.09 21606292 BXGC0032451 n.a C20H27NO10 CKIYKMQZQIRHJO-CNTWJFQTSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]([C@H]2O)C)Oc2ccc(cc2)CC#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H27NO10/c1-9-13(23)18(31-19-16(26)15(25)14(24)12(8-22)30-19)17(27)20(28-9)29-11-4-2-10(3-5-11)6-7-21/h2-5,9,12-20,22-27H,6,8H2,1H3/t9-,12-,13-,14-,15+,16-,17-,18+,19+,20-/m1/s1 2-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetonitrile 441.16 11419325 BXGC0032452 n.a C18H16O7 IFGSAERKBCGIJK-WMZOPIPTSA-N COc1c(O)cc2c(c1O)C(=O)[C@@H]([C@@H](O2)c1ccccc1)OC(=O)C InChI=1S/C18H16O7/c1-9(19)24-18-15(22)13-12(8-11(20)17(23-2)14(13)21)25-16(18)10-6-4-3-5-7-10/h3-8,16,18,20-21H,1-2H3/t16-,18-/m0/s1 344.09 BXGC0032453 b,b-Dimethylacrylalkannin C21H22O6 PKTWFAFZWVRLPK-HXUWFJFHSA-N C=CC(=O)O[C@@H](C(C=C(C)C)(C)C)C1=CC(=O)c2c(C1=O)c(O)ccc2O InChI=1S/C21H22O6/c1-6-16(25)27-20(21(4,5)10-11(2)3)12-9-15(24)17-13(22)7-8-14(23)18(17)19(12)26/h6-10,20,22-23H,1H2,2-5H3/t20-/m1/s1 [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-2,2,4-trimethylpent-3-enyl] prop-2-enoate 370.14 91668469 BXGC0032454 (2R,3R)-2-(4-Hydroxyphenyl)-3,5,7-trihydroxy-8-(4-hydroxybenzyl)-2,3-dihydro-4H-1-benzopyran-4-one C22H18O7 HELLEJINRNHBKU-LEWJYISDSA-N Oc1ccc(cc1)Cc1c(O)cc(c2c1O[C@H](c1ccc(cc1)O)[C@H](C2=O)O)O InChI=1S/C22H18O7/c23-13-5-1-11(2-6-13)9-15-16(25)10-17(26)18-19(27)20(28)21(29-22(15)18)12-3-7-14(24)8-4-12/h1-8,10,20-21,23-26,28H,9H2/t20-,21+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one 394.11 25209720 CHEMBL563192 BXGC0032455 N-Formylcytisine C12H14N2O2 PCYQRXYBKKZUSR-UHFFFAOYSA-N O=CN1CC2CC(C1)c1n(C2)c(=O)ccc1 InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2 218.11 589870 CHEMBL1433686 BXGC0032456 oubatchensine C19H17NO6 GBKKJLPONCVHHE-UHFFFAOYSA-N COc1cc2CCN(C)c3c(C(=O)C(=O)c2cc1O)cc1c(c3)OCO1 InChI=1S/C19H17NO6/c1-20-4-3-10-5-15(24-2)14(21)6-11(10)18(22)19(23)12-7-16-17(8-13(12)20)26-9-25-16/h5-8,21H,3-4,9H2,1-2H3 355.11 16081672 BXGC0032457 (2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one C15H26O3 IQKFJIADNDSMNL-IUODEOHRSA-N CC(=O)CCC[C@]1(C)CC[C@H](CC1=O)C(O)(C)C InChI=1S/C15H26O3/c1-11(16)6-5-8-15(4)9-7-12(10-13(15)17)14(2,3)18/h12,18H,5-10H2,1-4H3/t12-,15-/m1/s1 (2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyl-2-(4-oxopentyl)cyclohexan-1-one 254.19 11172838 BXGC0032458 n.a C19H22O7 LIVZHGSTYIVZNV-WVXCVLBUSA-N OC[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CCC#CC#CC#CC#CC InChI=1S/C19H22O7/c1-2-3-4-5-6-7-8-9-10-11-14(12-20)25-19-18(24)17(23)16(22)15(13-21)26-19/h14-24H,10-13H2,1H3/t14-,15-,16-,17+,18-,19-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-1-hydroxytrideca-5,7,9,11-tetrayn-2-yl]oxyoxane-3,4,5-triol 362.14 54671425 BXGC0032459 Sumiki's Acid C6H6O4 PCSKKIUURRTAEM-UHFFFAOYSA-N OCc1ccc(o1)C(=O)O InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) 5-(hydroxymethyl)furan-2-carboxylic acid 142.03 80642 CHEMBL468037 BXGC0032460 Bunkankasaponin A C57H88O24 KKSVHDHHMVUZCB-AMINRDCGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)OC(=O)/C(=C\C)/C)OC(=O)C)CO)O)C)C)[C@@H]([ InChI=1S/C57H88O24/c1-12-24(2)48(72)78-42-40(69)50(73-25(3)41(42)74-26(4)61)81-45-46(75-27(5)62)57(23-60)29(19-52(45,6)7)28-13-14-32-53(8)17-16-34(54(9,22-59)31(53)15-18-55(32,10)56(28,11)20-33(57)63)77-51-44(38(67)37(66)43(79-51)47(70)71)80-49-39(68)36(6 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7 1156.57 70692695 CHEMBL2058434 BXGC0032461 Albiflorin C24H30O11 KZBNOBUJMFEGEB-UTBYKYIUSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4C3(COC(=O)c3ccccc3)C(=O)O[C@@]2(C)C[C@@]4(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O11/c1-21(31)10-22(2)24(34-19-17(28)16(27)15(26)13(9-25)33-19)8-14(21)23(24,20(30)35-22)11-32-18(29)12-6-4-3-5-7-12/h3-7,13-17,19,25-28,31H,8-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,21-,22+,23?,24+/m1/s1 494.18 11968455 BXGC0032462 Gnoscopine C24H27NO6 YHIGEHDHOQLBHS-QWAKEFERSA-N COc1ccc2c(c1OC)C(=C)O[C@@H]2C1N(C)CCc2c1c(OC)c1c(c2C)OCO1 InChI=1S/C24H27NO6/c1-12-14-9-10-25(3)19(18(14)23(28-6)24-20(12)29-11-30-24)21-15-7-8-16(26-4)22(27-5)17(15)13(2)31-21/h7-8,19,21H,2,9-11H2,1,3-6H3/t19?,21-/m0/s1 5-[(1S)-4,5-dimethoxy-3-methylidene-1H-2-benzofuran-1-yl]-4-methoxy-6,9-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline 425.18 5317792 BXGC0032463 Vertilecanin B methy ester C16H16N2O4 XXQAXZOFXMDOAM-OAHLLOKOSA-N COC(=O)CNC(=O)c1ccc(cn1)[C@@H](c1ccccc1)O InChI=1S/C16H16N2O4/c1-22-14(19)10-18-16(21)13-8-7-12(9-17-13)15(20)11-5-3-2-4-6-11/h2-9,15,20H,10H2,1H3,(H,18,21)/t15-/m1/s1 methyl 2-[[5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetate 300.11 10709335 CHEMBL459409 BXGC0032464 Longirabdolide D C24H32O8 JYONRQNNTNTMMV-QFXFNNJKSA-N CC(=O)O[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@]12[C@H]3[C@H](O)C[C@H](C1)C(=C)[C@H]2OC(=O)C InChI=1S/C24H32O8/c1-11-14-8-15(27)17-23(9-14,19(11)30-12(2)25)21(28)32-16-6-7-22(4,5)18-20(31-13(3)26)29-10-24(16,17)18/h14-20,27H,1,6-10H2,2-5H3/t14-,15-,16+,17-,18-,19-,20+,23+,24+/m1/s1 448.21 101925308 BXGC0032465 ethyl glucoside C8H16O6 WYUFTYLVLQZQNH-JAJWTYFOSA-N CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1 (2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol 208.09 121667 BXGC0032466 2,10,12-Tridecatriene-4,6,8-triyne-1-ol C13H10O OHERCADPJNOCBH-NEVCXRMESA-N OC/C=C/C#CC#CC#C/C=C/C=C InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-4,11-12,14H,1,13H2/b4-3+,12-11+ (2E,10E)-trideca-2,10,12-trien-4,6,8-triyn-1-ol 182.07 14729088 BXGC0032467 Nostocyclopeptide A2 C40H54N8O9 OYHPNVXZUBWKJE-ZYAMHZMNSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CCC(=N)O)N=C(O)CN=C(O)[C@@H](/N=C/[C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C1O)CO)C[C@H](C2)C)O)Cc1ccccc1)Cc1ccc(cc1)O)C InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2, 790.4 CHEMBL506743 BXGC0032468 Artemisinic acid C15H22O2 PLQMEXSCSAIXGB-UHFFFAOYSA-N CC1=CC2C(CC1)C(C)CCC2C(=C)C(=O)O InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17) 2-(4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl)prop-2-enoic acid 234.16 578305 BXGC0032469 2-hydroxy-6-(12-phenyldodecyl)benzoic acid C25H34O3 IYAGAWGPLSSYQI-UHFFFAOYSA-N OC(=O)c1c(CCCCCCCCCCCCc2ccccc2)cccc1O InChI=1S/C25H34O3/c26-23-20-14-19-22(24(23)25(27)28)18-13-8-6-4-2-1-3-5-7-10-15-21-16-11-9-12-17-21/h9,11-12,14,16-17,19-20,26H,1-8,10,13,15,18H2,(H,27,28) 2-hydroxy-6-(12-phenyldodecyl)benzoic acid 382.25 14655079 CHEMBL479327 BXGC0032470 3,4,5-Trimethoxy-6'',6''-Dimethylpyran[2'',3'':3',4']Stilbene C22H24O4 WPVCFJCNTJKNBK-VOTSOKGWSA-N COc1cc(/C=C/c2ccc3c(c2)OC(C=C3)(C)C)cc(c1OC)OC InChI=1S/C22H24O4/c1-22(2)11-10-17-9-8-15(12-18(17)26-22)6-7-16-13-19(23-3)21(25-5)20(14-16)24-4/h6-14H,1-5H3/b7-6+ 2,2-dimethyl-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromene 352.17 10689330 50241698 CHEMBL463011 BXGC0032471 Tetradecenal C14H26O WHOZNOZYMBRCBL-UHFFFAOYSA-N CCCCCCCCCCCC=CC=O InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h12-14H,2-11H2,1H3 tetradec-2-enal 210.2 116625 BXGC0032472 n.a C30H52O3 BBEUDPAEKGPXDG-GDOFUNGGSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)C)C InChI=1S/C30H52O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10,19-26,31-33H,9,11-17H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1 460.39 118721998 CHEMBL3357164 BXGC0032473 n.a C48H78O20 NNWMHSNRRWMMBI-HXPVAAFCSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)C[C@H](O)[C@@H]5[C@@]6(C)C[C@@H]([C@H]([C@@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-6 974.51 BXGC0032474 KHONKLONGINOL F C26H26O6 GHEBWBVTFSMHIJ-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c3OC(C)(C)C=Cc3c(c2c(=O)c1O)O InChI=1S/C26H26O6/c1-14(2)6-11-18-24-17(12-13-26(3,4)32-24)20(27)19-21(28)22(29)23(31-25(18)19)15-7-9-16(30-5)10-8-15/h6-10,12-13,27,29H,11H2,1-5H3 5,7-dihydroxy-8-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 434.17 44178659 CHEMBL562377 BXGC0032475 Deacetylpseudolaric acid C2 C20H24O7 QPFFEVMIQIJTGZ-XYWPTNBISA-N C/C(=C\C=C\[C@@]1(C)OC(=O)[C@]23[C@]([C@H]1CC2)(O)CCC(=CC3)C(=O)O)/C(=O)O InChI=1S/C20H24O7/c1-12(15(21)22)4-3-8-18(2)14-7-10-19(17(25)27-18)9-5-13(16(23)24)6-11-20(14,19)26/h3-5,8,14,26H,6-7,9-11H2,1-2H3,(H,21,22)(H,23,24)/b8-3+,12-4+/t14-,18+,19+,20-/m0/s1 376.15 6475946 CHEMBL491689 BXGC0032476 n.a C14H12O3 HXRBQSOSCSKMTM-UHFFFAOYSA-N CC(=CC1=C(O)C(=O)c2c(C1=O)cccc2)C InChI=1S/C14H12O3/c1-8(2)7-11-12(15)9-5-3-4-6-10(9)13(16)14(11)17/h3-7,17H,1-2H3 228.08 CHEMBL374724 BXGC0032477 Malabaricone C C21H26O5 HCOZRFYGIFMIEX-UHFFFAOYSA-N Oc1cc(CCCCCCCCC(=O)c2c(O)cccc2O)ccc1O InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one 358.18 100313 50182491 CHEMBL524100 BXGC0032478 (+)-Catechin 3-glucoside C21H24O11 YOVYWMDLYSJYPO-ABFXUVFHSA-N OC[C@H]1O[C@@H](O[C@H]2Cc3c(O)cc(cc3O[C@@H]2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2/t15-,16+,17+,18-,19+,20+,21+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 452.13 14104302 BXGC0032479 n.a C22H34O3 LABJRCCKHONGEZ-BNERQISMSA-N O=C1CC(C)(C)[C@@H]2[C@](C1)(C)[C@H](CC/C(=C/COC(=O)C)/C)C(=CC2)C InChI=1S/C22H34O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h8,11,19-20H,7,9-10,12-14H2,1-6H3/b15-11+/t19-,20-,22+/m1/s1 346.25 BXGC0032480 Papaverrubine E C20H19NO6 XXNNKVDBGXCFHP-UHFFFAOYSA-N COC1OC2c3cc4OCOc4cc3CCNC2c2c1c1OCOc1cc2 InChI=1S/C20H19NO6/c1-22-20-16-11(2-3-13-19(16)26-9-23-13)17-18(27-20)12-7-15-14(24-8-25-15)6-10(12)4-5-21-17/h2-3,6-7,17-18,20-21H,4-5,8-9H2,1H3 369.12 601058 BXGC0032481 18-Norabieta-8,11,13-triene-4,7beta-diol C19H28O2 PIJPSWNOKIPSCP-WJFTUGDTSA-N O[C@H]1C[C@H]2[C@](C)(O)CCC[C@@]2(c2c1cc(cc2)C(C)C)C InChI=1S/C19H28O2/c1-12(2)13-6-7-15-14(10-13)16(20)11-17-18(15,3)8-5-9-19(17,4)21/h6-7,10,12,16-17,20-21H,5,8-9,11H2,1-4H3/t16-,17+,18+,19+/m0/s1 (1R,4aS,9S,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,9-diol 288.21 100982592 BXGC0032482 2-Methyldocosane C23H48 AISQJRLSHDWVGU-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C23H48/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(2)3/h23H,4-22H2,1-3H3 2-methyldocosane 324.38 519145 BXGC0032483 glyuranolide C31H44O6 MKDSBDQLSLPNOQ-YDJDNKAXSA-N COC(=O)[C@@]12CC[C@@]3([C@H](C1=CC(=O)[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C[C@@]1(C[C@H]3OC1=O)C)C InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,27+,28+,29-,30+,31+/m0/s1 512.31 195396 BXGC0032484 Tasumatrol X C24H34O8 UKGACUYMCUJTGU-VCEFLQQNSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](O)/C=C/3\C[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)O)(C)[C@H](C[C@@H]3O)OC(=O)C InChI=1S/C24H34O8/c1-11-18(31-12(2)25)8-15-17(28)7-14-10-24(6,19(9-16(14)27)32-13(3)26)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7+/t15-,16-,17-,18-,19-,21+,24-/m0/s1 450.23 24862000 BXGC0032485 n.a C54H90O22 MHIVISHVCQJOKS-NETOZLIZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]3([C@H]2CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1 InChI=1S/C54H90O22/c1-24(2)10-9-16-53(8,76-48-44(68)40(64)37(61)28(73-48)22-69-46-42(66)38(62)34(58)25(3)70-46)31-12-11-30-51(31,6)18-14-32-52(30,7)17-13-29-50(4,5)33(15-19-54(29,32)23-57)74-49-45(41(65)36(60)27(21-56)72-49)75-47-43(67)39(63)35(59)26(20-5 1090.59 BXGC0032486 Sophorabioside C27H30O14 SNJVNAXLTOIYQN-XQCQZFFBSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(38-10)41-25-23(35)21(33)17(8-28)40-27(25)39-13-4-2-11(3-5-13)14-9-37-16-7-12(29)6-15(30)18(16)20(14)32/h2-7,9-10,17,19,21-31,33-36H,8H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26-,27+/m0/s1 3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one 578.16 11968944 BXGC0032487 n.a C32H47NO8 IYZYKWQSJTULSG-AZPQCOQPSA-N C/C=C(\C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@@H]([C@H]3[C@H]1[C@](C)(O)[C@H]1N(C3)C[C@H](CC1)C)C[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@]2(C(=O)O1)O)/C InChI=1S/C32H47NO8/c1-6-17(3)26(35)40-24-23-18(15-33-14-16(2)7-10-22(33)29(23,5)37)19-13-31-21(32(19,39)25(24)34)9-8-20-28(31,4)11-12-30(20,38)27(36)41-31/h6,16,18-25,34,37-39H,7-15H2,1-5H3/b17-6-/t16-,18-,19+,20-,21+,22-,23+,24+,25-,28-,29+,30-,31+,32-/m 573.33 BXGC0032488 Sparsifol C7H14O6 DSCFFEYYQKSRSV-QQTVYWKESA-N COC1[C@H](O)[C@H](O)C([C@@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6+,7? (1R,2R,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 6551016 BXGC0032489 n.a C32H40O19 HUBUCUOTSSVULF-FHKLWPKUSA-N OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C32H40O19/c1-44-19-4-13(2-3-15(19)35)18-7-17(37)22-16(36)5-14(6-20(22)49-18)48-28-25(24(39)23(38)21(8-33)50-28)51-30-27(41)32(43,12-47-30)11-46-29-26(40)31(42,9-34)10-45-29/h2-6,18,21,23-30,33-36,38-43H,7-12H2,1H3/t18-,21+,23-,24+,25+,26+,27+,28- 728.22 BXGC0032490 Nostocyclopeptide A1 C37H56N8O9 TZHROWIOAVYSMP-DOPKCXIESA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CCC(=N)O)N=C(O)CN=C(O)[C@@H](/N=C/[C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C1O)CO)C[C@H](C2)C)O)CC(C)C)Cc1ccc(cc1)O)C InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40, 756.42 CHEMBL451336 BXGC0032491 2-n-hexyl-5-n-propylresorcinol C15H24O2 VERGPVBZPMTZDY-UHFFFAOYSA-N CCCCCCc1c(O)cc(cc1O)CCC InChI=1S/C15H24O2/c1-3-5-6-7-9-13-14(16)10-12(8-4-2)11-15(13)17/h10-11,16-17H,3-9H2,1-2H3 2-hexyl-5-propylbenzene-1,3-diol 236.18 197183 CHEMBL496837 BXGC0032492 n.a C34H38O9 QLNUKHGTFPPKSK-DNQRGZSMSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)[C@]2(C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O InChI=1S/C34H38O9/c1-31(2)24(16-25(35)40-5)33(4)22-11-13-32(3)23(15-26(36)42-27(32)20-12-14-41-18-20)21(22)17-34(39,29(33)38)30(31)43-28(37)19-9-7-6-8-10-19/h6-10,12,14,18,22,24,27,30,39H,11,13,15-17H2,1-5H3/t22-,24-,27-,30-,32+,33+,34-/m0/s1 590.25 44613429 CHEMBL1075770 BXGC0032493 n.a C40H38Cl2O3 QJBLVNQTUATOGV-FWQLXOFSSA-N Clc1ccc(cc1)/C(=C/1\C=C(C)C(=O)C(=C1)C(C)(C)C)/c1ccc(o1)/C(=C\1/C=C(C)C(=O)C(=C1)C(C)(C)C)/c1ccc(cc1)Cl InChI=1S/C40H38Cl2O3/c1-23-19-27(21-31(37(23)43)39(3,4)5)35(25-9-13-29(41)14-10-25)33-17-18-34(45-33)36(26-11-15-30(42)16-12-26)28-20-24(2)38(44)32(22-28)40(6,7)8/h9-22H,1-8H3/b35-27-,36-28- (4Z)-2-tert-butyl-4-[[5-[(Z)-(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-chlorophenyl)methyl]furan-2-yl]-(4-chlorophenyl)methylidene]-6-methylcyclohexa-2,5-dien-1-one 636.22 60024406 BXGC0032494 n.a C36H62N4O8 VJYQPLSJYQMFHT-OWCZDTJQSA-N CCCCC[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]1C)O)C(C)C)C)C(C)C)C(C)C InChI=1S/C36H62N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h20-30H,13-19H2,1-12H3,(H,37,41)/t24-,25+,26-,27-,28+,29-,30-/m0/s1 678.46 BXGC0032495 n.a C35H32N2O6 RRLSZRJXBFELBU-DEOSSOPVSA-N COc1c2C3=NCCc2cc2c1Oc1c4[C@@H](NCCc4cc(c1O2)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1 InChI=1S/C35H32N2O6/c1-38-26-9-6-20-15-25-30-22(11-13-37-25)18-29-33(34(30)40-3)43-35-31-21(17-28(39-2)32(35)42-29)10-12-36-24(31)14-19-4-7-23(8-5-19)41-27(26)16-20/h4-9,16-18,24,36H,10-15H2,1-3H3/t24-/m0/s1 576.23 BXGC0032496 isocaproaldehyde C6H12O JGEGJYXHCFUMJF-UHFFFAOYSA-N O=CCCC(C)C InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 4-methylpentanal 100.09 129 MOP BXGC0032497 n.a C17H31NO OFOZQDMSBJOEHH-XGDVQJBJSA-N CCCCCCC/C=C/C=C/C(=NC[C@@H](CC)C)O InChI=1S/C17H31NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h11-14,16H,4-10,15H2,1-3H3,(H,18,19)/b12-11+,14-13+/t16-/m1/s1 265.24 BXGC0032498 notoamide I C26H27N3O4 CDJZXTFDGOKTOT-MEMLUFBQSA-N O=C1N2CCC[C@]32C[C@@H]2[C@@]1(N=C3O)C(=O)c1c3ccc4c(c3[nH]c1C2(C)C)C=CC(O4)(C)C InChI=1S/C26H27N3O4/c1-23(2)10-8-13-15(33-23)7-6-14-17-19(27-18(13)14)24(3,4)16-12-25-9-5-11-29(25)22(32)26(16,20(17)30)28-21(25)31/h6-8,10,16,27H,5,9,11-12H2,1-4H3,(H,28,31)/t16-,25-,26+/m0/s1 445.2 25180708 CHEMBL518633 BXGC0032499 Ambelline C18H21NO5 QAHZAHIPKNLGAS-KZRPXEQKSA-N CO[C@H]1C=C[C@@]23[C@@H](C1)N(Cc1c3cc3OCOc3c1OC)C[C@@H]2O InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14+,15-,18+/m0/s1 331.14 25092366 CHEMBL1173110 BXGC0032500 n.a C30H48O3 CYHOTEDWAOHQLA-UUIKRQOJSA-N C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21+,22+,23+,24+,27+,28-,29+,30-/m0/s1 456.36 BXGC0032501 Dehydro-beta-ionone C13H18O UWWCASOGCPOGJP-BQYQJAHWSA-N CC(=O)/C=C/C1=C(C)C=CCC1(C)C InChI=1S/C13H18O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8H,9H2,1-4H3/b8-7+ (E)-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one 190.14 5352711 BXGC0032502 Rhynchophine C36H38N2O11 RKWFJAHMIPBSAR-KBOBHBDSSA-N C=C[C@H]1C(OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1[nH]c1c2cccc1)OC1O[C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C36H38N2O11/c1-3-19-22-15-25-30-21(20-6-4-5-7-24(20)37-30)12-13-38(25)34(44)23(22)16-47-35(19)49-36-33(43)32(42)31(41)28(48-36)17-46-29(40)11-9-18-8-10-26(39)27(14-18)45-2/h3-11,14,16,19,22,25,28,31-33,35-37,39,41-43H,1,12-13,15,17H2,2H3/b11-9+/t 674.25 11972452 BXGC0032503 Acetylcatalpol C18H26O10 HDMCWFHTAHTHFU-STJQFJSVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)C)CC2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H26O10/c1-7(20)26-6-18-4-9(18)12(21)8-2-3-25-16(11(8)18)28-17-15(24)14(23)13(22)10(5-19)27-17/h2-3,8-17,19,21-24H,4-6H2,1H3/t8-,9?,10-,11-,12+,13-,14+,15-,16+,17+,18-/m1/s1 [(1S,4aR,5S,6aR,6bS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,5a,6,6b-hexahydrocyclopropa[5,6]cyclopenta[1,3-c]pyran-6a-yl]methyl acetate 402.15 6324866 BXGC0032504 Irehdiamine B C22H38N2 MTTRNPRLWQGKCB-KUJPYBTHSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N)C)C)C1)C InChI=1S/C22H38N2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,24H,6-13,23H2,1-4H3/t14-,16-,17-,18+,19-,20-,21-,22+/m0/s1 (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine 330.3 15560372 BXGC0032505 alpha-Alaskene C15H24 HMKLOOMRRZKSNM-CFMCSPIPSA-N CC1=CCC2(CC1)[C@@H](C)CCC2=C(C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13H,5-6,8-10H2,1-4H3/t13-,15?/m0/s1 (1S)-1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-8-ene 204.19 6428487 BXGC0032506 2-cyclohexenyl C6H9 FHEPZBIUHGLJMP-UHFFFAOYSA-N C1CCC=C[CH]1 InChI=1S/C6H9/c1-2-4-6-5-3-1/h1-3H,4-6H2 cyclohexene 82.08 10873974 BXGC0032507 8-O-Feruloylharpagide C25H32O13 XEAHABRMMIVTAK-VJHFJEQXSA-N OC[C@@H]1O[C@H](OC2OC=C[C@@]3(C2[C@@](C)(OC(=O)/C=C/c2ccc(c(c2)OC)O)C[C@H]3O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H32O13/c1-24(38-17(29)6-4-12-3-5-13(27)14(9-12)34-2)10-16(28)25(33)7-8-35-23(21(24)25)37-22-20(32)19(31)18(30)15(11-26)36-22/h3-9,15-16,18-23,26-28,30-33H,10-11H2,1-2H3/b6-4+/t15-,16+,18-,19+,20-,21?,22+,23?,24-,25+/m0/s1 [(4aS,5R,7S)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 540.18 24893235 BXGC0032508 BIDEBILINE C C36H28N2O6 OJNKDUUHVWZPHM-UHFFFAOYSA-N COc1cccc2c1c(c1c3NCCc4c3c(c3c1c(OC)ccc3)c1c(c4)OCO1)c1NCCc3c1c2c1OCOc1c3 InChI=1S/C36H28N2O6/c1-39-21-7-3-5-19-27(21)31(33-25-17(9-11-37-33)13-23-35(29(19)25)43-15-41-23)32-28-20(6-4-8-22(28)40-2)30-26-18(10-12-38-34(26)32)14-24-36(30)44-16-42-24/h3-8,13-14,37-38H,9-12,15-16H2,1-2H3 584.19 10031219 CHEMBL503550 BXGC0032509 n.a C21H30O3 CZEPBGSMIRTHKN-IERDGZPVSA-N COc1c(O)c2c(cc1C(C)C)C(=O)C[C@H]1[C@]2(C)CCCC1(C)C InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21+/m1/s1 330.22 BXGC0032510 n.a C15H20O2 PHOOTLGNMYEPGZ-JOYOIKCWSA-N C[C@H]1CC(=O)C(=CC2=C(C(=O)C[C@H]12)C)C(C)C InChI=1S/C15H20O2/c1-8(2)11-6-13-10(4)14(16)7-12(13)9(3)5-15(11)17/h6,8-9,12H,5,7H2,1-4H3/t9-,12+/m0/s1 232.15 BXGC0032511 n.a C18H23NO2 FWXCNFQLKQCXQP-HFTRVMKXSA-N CO[C@H]1C=C[C@H]2[C@]3(C1)N(CC2)CCc1c3cc(OC)cc1 InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/t14-,16+,18+/m1/s1 285.17 BXGC0032512 n.a C53H80O19 JUXLMNHLMQXZTC-ZACOZXHZSA-N CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C53H80O19/c1-26-44(58)37(63-8)24-43(64-26)72-47-29(4)67-42(23-36(47)57)71-46-28(3)66-41(22-35(46)56)70-45-27(2)65-40(21-34(45)55)68-33-15-16-49(6)32(20-33)14-17-52(61)38(49)25-39(69-48(59)31-12-10-9-11-13-31)50(7)51(60,30(5)54)18-19-53(50,52)62/h [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl 1020.53 101841587 BXGC0032513 trans-Cadinol C15H26O LHYHMMRYTDARSZ-KBXIAJHMSA-N CC1=C[C@H]2[C@H](CC1)[C@@](C)(O)CC[C@@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m1/s1 (1S,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 12302223 BXGC0032514 macrocarpal A C28H40O6 IBLPTYJTKWQCDX-MOTAWSDJSA-N O=Cc1c(O)c(c(c(c1O)C=O)O)[C@@H]([C@@]1(C)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O)CC(C)C InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19+,21-,22-,27-,28-/m1/s1 5-[(1R)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde 472.28 454457 CHEMBL396609 BXGC0032515 n.a C22H22N2O5 SHHCSRDWKLBJFU-KVCGMVBWSA-N COC(=O)[C@@]12CC[C@]34[C@H]5[C@@]2([C@H](CN5CC=C3)C(=O)C4)c2c(N1)c1OCOc1cc2 InChI=1S/C22H22N2O5/c1-27-19(26)21-7-6-20-5-2-8-24-10-13(14(25)9-20)22(21,18(20)24)12-3-4-15-17(16(12)23-21)29-11-28-15/h2-5,13,18,23H,6-11H2,1H3/t13-,18+,20-,21-,22+/m1/s1 394.15 BXGC0032516 (-)-tetrahydrostephabine C21H25NO5 ONWMFADVKAKDCA-HNNXBMFYSA-N COc1cc2CN3CCc4c([C@@H]3Cc2cc1OC)c(O)c(c(c4)OC)OC InChI=1S/C21H25NO5/c1-24-16-9-13-7-15-19-12(8-18(26-3)21(27-4)20(19)23)5-6-22(15)11-14(13)10-17(16)25-2/h8-10,15,23H,5-7,11H2,1-4H3/t15-/m0/s1 (13aS)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-1-ol 371.17 44584402 CHEMBL516695 BXGC0032517 n.a C15H22O2 ROSDDZANWHTUAA-RNJOBUHISA-N CC([C@H]1CC(=O)C(=C[C@@H]2[C@H]1CC(=O)[C@H]2C)C)C InChI=1S/C15H22O2/c1-8(2)11-6-14(16)9(3)5-12-10(4)15(17)7-13(11)12/h5,8,10-13H,6-7H2,1-4H3/t10-,11+,12-,13-/m0/s1 (1S,3aS,4R,8aS)-1,7-dimethyl-4-propan-2-yl-1,3,3a,4,5,8a-hexahydroazulene-2,6-dione 234.16 21632420 BXGC0032518 n.a C20H24O5 ZSAXQVPCWVATOG-PPOOEBMNSA-N O=C1C[C@]23COC(=O)[C@]3(O)C=CC[C@@H]2[C@@]([C@@H]1C)(C)CCc1cocc1 InChI=1S/C20H24O5/c1-13-15(21)10-19-12-25-17(22)20(19,23)7-3-4-16(19)18(13,2)8-5-14-6-9-24-11-14/h3,6-7,9,11,13,16,23H,4-5,8,10,12H2,1-2H3/t13-,16-,18+,19+,20-/m1/s1 344.16 BXGC0032519 (2S)-5alpha-(Acetyloxy)-5-methyl-2alpha-isopropylcyclohexanone C12H20O3 HSDAHIORJOTSNZ-JQWIXIFHSA-N CC(=O)O[C@@]1(C)CC[C@H](C(=O)C1)C(C)C InChI=1S/C12H20O3/c1-8(2)10-5-6-12(4,7-11(10)14)15-9(3)13/h8,10H,5-7H2,1-4H3/t10-,12-/m0/s1 [(1S,4S)-1-methyl-3-oxo-4-propan-2-ylcyclohexyl] acetate 212.14 101644387 BXGC0032520 (Z)-12-Octadecene-8,10-diynoic acid C18H26O2 RJGPWUHEMVYSDA-SREVYHEPSA-N CCCCC/C=C\C#CC#CCCCCCCC(=O)O InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,12-17H2,1H3,(H,19,20)/b7-6- (Z)-octadec-12-en-8,10-diynoic acid 274.19 10355991 BXGC0032521 Acanthostral C19H22O5 DOLGCPLAINMHSM-KTCZLOIDSA-N O=C/C/1=C/[C@@H](OC(=O)C(C)C)[C@@H]2[C@@H](/C=C(\C/C=C1)/C)OC(=O)C2=C InChI=1S/C19H22O5/c1-11(2)18(21)23-16-9-14(10-20)7-5-6-12(3)8-15-17(16)13(4)19(22)24-15/h5,7-11,15-17H,4,6H2,1-3H3/b7-5-,12-8-,14-9+/t15-,16-,17+/m1/s1 [(3aR,4R,5E,7Z,10Z,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,9,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate 330.15 10336745 BXGC0032522 Maritinone C22H14O6 XCRMWTKECYDCOD-UHFFFAOYSA-N CC1=CC(=O)c2c(C1=O)c(ccc2O)c1ccc(c2c1C(=O)C(=CC2=O)C)O InChI=1S/C22H14O6/c1-9-7-15(25)19-13(23)5-3-11(17(19)21(9)27)12-4-6-14(24)20-16(26)8-10(2)22(28)18(12)20/h3-8,23-24H,1-2H3 5-hydroxy-8-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione 374.08 633024 CHEMBL512154 BXGC0032523 n.a C26H50O2 DCIYSHFFYKILKN-FPLPWBNLSA-N CCCCC/C=C\CCCCCCCCCCCCCCCCCC(=O)OC InChI=1S/C26H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-2/h7-8H,3-6,9-25H2,1-2H3/b8-7- 394.38 BXGC0032524 n.a C34H40O9 YWPUDSYPVZVGNW-NEXBJTNSSA-N CO[C@@H]1[C@@H]2C[C@@H]3[C@]4([C@H]1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=CC(O4)(C)C)[C@@](C2=O)(C/C=C(/C(=O)O)\C)OC3(C)C InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/b17-11+/t20-,21-,23-,28+,33-,34-/m0/s1 592.27 BXGC0032525 (2R,3R)-3,4'-Dihydroxy-5,7-dimethoxyflavone C17H16O6 COAPWVZMQPXXGQ-DLBZAZTESA-N COc1cc2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2c(c1)OC)O InChI=1S/C17H16O6/c1-21-11-7-12(22-2)14-13(8-11)23-17(16(20)15(14)19)9-3-5-10(18)6-4-9/h3-8,16-18,20H,1-2H3/t16-,17+/m0/s1 (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one 316.09 10403456 BXGC0032526 n.a C32H48O8 ATVXGVZCKMFEFI-YSIKHNLRSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)C[C@H]3O)[C@@H]1C[C@H](O[C@H]1O)[C@@H](C(O)(C)C)O)(C)C=CC(=O)C2(C)C InChI=1S/C32H48O8/c1-16(33)39-24-14-22-28(2,3)23(35)11-12-30(22,6)25-19(34)15-31(7)18(9-10-21(31)32(24,25)8)17-13-20(40-27(17)37)26(36)29(4,5)38/h10-12,17-20,22,24-27,34,36-38H,9,13-15H2,1-8H3/t17-,18-,19+,20-,22-,24+,25+,26-,27+,30-,31-,32+/m0/s1 560.33 BXGC0032527 argyrophilic acid C20H30O2 NIKHGUQULKYIGE-JSQCUCEHSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19+,20-/m1/s1 302.22 11722476 CHEMBL1076299 BXGC0032528 n.a C29H48O2 MZWGMLRFWCUWKY-QPAYIDFASA-N O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H]([C@@H]2C[C@H]2C)C)C)C)O)C1)C InChI=1S/C29H48O2/c1-17(22-14-19(22)3)6-7-18(2)23-8-9-24-27-25(11-13-29(23,24)5)28(4)12-10-21(30)15-20(28)16-26(27)31/h16-19,21-27,30-31H,6-15H2,1-5H3/t17-,18+,19+,21-,22-,23+,24-,25-,26+,27-,28-,29+/m0/s1 428.37 BXGC0032529 Methylisogerambullone C23H31NO5S KPVAJIDSYFXVKV-YKTCQIRHSA-N C/C(=C\C(=O)C=C(C)C)/CCOc1ccc(cc1)CCN(C(=O)/C=C/S(=O)(=O)C)C InChI=1S/C23H31NO5S/c1-18(2)16-21(25)17-19(3)11-14-29-22-8-6-20(7-9-22)10-13-24(4)23(26)12-15-30(5,27)28/h6-9,12,15-17H,10-11,13-14H2,1-5H3/b15-12+,19-17+ (E)-N-[2-[4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienoxy]phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide 433.19 11669218 BXGC0032530 Dumoside C40H62O16 DITLNCLWUCYKIJ-UFBWWRLXSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3C(C)C(=O)O4)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C40H62O16/c1-15-25-23(53-35(15)49)13-22-20-7-6-18-12-19(8-10-39(18,4)21(20)9-11-40(22,25)5)52-38-34(56-37-31(47)29(45)27(43)17(3)51-37)32(48)33(24(14-41)54-38)55-36-30(46)28(44)26(42)16(2)50-36/h6,15-17,19-34,36-38,41-48H,7-14H2,1-5H3/t15?,16-,17 798.4 24893536 BXGC0032531 Vogelin J C20H16O5 GHUQHFLVTXMEHU-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c1c2OC(C)(C)C=C1)O InChI=1S/C20H16O5/c1-20(2)8-7-13-14(22)9-17-18(19(13)25-20)15(23)10-16(24-17)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[2,3-f]chromen-10-one 336.1 101396889 BXGC0032532 SALVIIFOSIDE A C20H22O9 YUNCBDYJPOGCSA-BFMVXSJESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)COC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-11(8-13(14)22)10-27-19(26)12-4-2-1-3-5-12/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate 406.13 45273489 CHEMBL557923 BXGC0032533 6-Gingerdiol C17H28O4 QYXKQNMJTHPKBP-GJZGRUSLSA-N CCCCC[C@@H](C[C@H](CCc1ccc(c(c1)OC)O)O)O InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15-/m0/s1 (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol 296.2 15839040 CHEMBL2071441 BXGC0032534 dichotomine B C14H12N2O4 PKSXEHHRROSXPR-NSHDSACASA-N OC[C@@H](c1nc(cc2c1[nH]c1c2cccc1)C(=O)O)O InChI=1S/C14H12N2O4/c17-6-11(18)13-12-8(5-10(16-13)14(19)20)7-3-1-2-4-9(7)15-12/h1-5,11,15,17-18H,6H2,(H,19,20)/t11-/m0/s1 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid 272.08 11173314 CHEMBL457820 BXGC0032535 rubiarbonone D C30H48O3 GJCFGYOIXLZELH-LHASHULKSA-N O[C@H]1C[C@@H]2[C@](C3=CC[C@]4([C@@]([C@H]13)(C)CC[C@@]1([C@@H]4[C@H](O)C[C@H]1C(C)C)C)C)(C)CCC(=O)C2(C)C InChI=1S/C30H48O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-22,24-25,31-32H,10-16H2,1-8H3/t19-,20-,21+,22-,24-,25-,27+,28-,29-,30+/m0/s1 (1R,3S,3aS,5aS,5bS,6S,7aR,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one 456.36 11826588 BXGC0032536 rhyncophylline C22H28N2O4 DAXYUDFNWXHGBE-LSWCLGNZSA-N CO/C=C(\[C@H]1C[C@@H]2N(CC1CC)CC[C@]12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14?,15-,19-,22-/m0/s1 methyl (E)-2-[(3S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 384.2 71571454 BXGC0032537 n.a C7H7NO5 KACPVQQHDVBVFC-UHFFFAOYSA-N O=CC=CC(=C(C(=O)O)N)C(=O)O InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13) 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid 185.03 23 BXGC0032538 n.a C23H29NO6 DOCIQYRCMKIGGP-GJOYPMKTSA-N COC(=O)c1cc2oc1C[C@H](C(=C)C)[C@@H](O)/C=C\1/[C@H]([C@H]([C@H]2C(=C)C)OC1=O)N(C)C InChI=1S/C23H29NO6/c1-11(2)13-9-17-14(22(26)28-7)10-18(29-17)19(12(3)4)21-20(24(5)6)15(8-16(13)25)23(27)30-21/h8,10,13,16,19-21,25H,1,3,9H2,2,4-7H3/b15-8-/t13-,16+,19+,20-,21+/m1/s1 415.2 21637217 BXGC0032539 Quercetin-3-O-glucose-6''-acetate C23H22O13 IGLUNMMNDNWZOA-LNNZMUSMSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20-,23+/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 506.11 10006384 CHEMBL250695 BXGC0032540 oxyphyllol C C15H26O2 SYQOXUZXBKCNIB-NIFZNCRKSA-N CC(=C)[C@@H]1CC[C@@]2([C@](C1)(C)[C@H](C)CC[C@@H]2O)O InChI=1S/C15H26O2/c1-10(2)12-7-8-15(17)13(16)6-5-11(3)14(15,4)9-12/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15-/m1/s1 (1S,4R,4aS,6R,8aS)-4,4a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,8a-diol 238.19 10857540 CHEMBL447862 BXGC0032541 n.a C63H68O21 YQVJIPXYGWQUDR-DTDGUWCASA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c2O[C@@H]([C@H](Cc2c2c(c1OC)[C@H](c1ccc(cc1OC)OC)[C@@H]([C@H](O2)c1cc(OC)c(c(c1)OC)OC)OC(=O)C)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C63H68O21/c1-30(64)79-49-29-40-57(83-54(49)33-16-21-41(69-6)44(22-33)71-8)53(51-39-20-18-37(68-5)28-43(39)82-55(62(51)80-31(2)65)34-23-45(72-9)59(76-13)46(24-34)73-10)61(78-15)52-50(38-19-17-36(67-4)27-42(38)70-7)63(81-32(3)66)56(84-58(40)52)35-2 1160.43 BXGC0032542 Fraxidin Methyl Ether C12H12O5 RAYQKHLZHPFYEJ-UHFFFAOYSA-N COc1c(OC)c(OC)cc2c1oc(=O)cc2 InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3 6,7,8-trimethoxychromen-2-one 236.07 3083928 50428439 CHEMBL253551 BXGC0032543 Cnidimol B C15H16O6 PSGAVROSGDHSNP-UHFFFAOYSA-N OCC(C1Oc2c(C1)c(O)c1c(c2)oc(cc1=O)C)(O)C InChI=1S/C15H16O6/c1-7-3-9(17)13-11(20-7)5-10-8(14(13)18)4-12(21-10)15(2,19)6-16/h3,5,12,16,18-19H,4,6H2,1-2H3 2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one 292.09 21603473 BXGC0032544 3,5-Dimethoxybiphenyl-2'-Ol C14H14O3 ZAXBKWQBFNMTQC-UHFFFAOYSA-N COc1cc(OC)cc(c1)c1ccccc1O InChI=1S/C14H14O3/c1-16-11-7-10(8-12(9-11)17-2)13-5-3-4-6-14(13)15/h3-9,15H,1-2H3 2-(3,5-dimethoxyphenyl)phenol 230.09 11172259 CHEMBL1079776 BXGC0032545 n.a C30H24O6 DJNFAHJFPHYWHE-UHFFFAOYSA-N COc1c(O)ccc2c1CCc1c2ccc(c1)Oc1c(O)cc(c2c1ccc1c2ccc(c1)O)OC InChI=1S/C30H24O6/c1-34-27-15-26(33)30(24-8-4-16-13-18(31)5-9-21(16)28(24)27)36-19-6-10-20-17(14-19)3-7-23-22(20)11-12-25(32)29(23)35-2/h4-6,8-15,31-33H,3,7H2,1-2H3 480.16 BXGC0032546 Ampelopsin F C28H22O6 LJHNYAXAPRDORG-CDORBJOZSA-N Oc1ccc(cc1)[C@H]1[C@@H]2c3cc(O)cc(c3[C@H]([C@H]1c1c2c(O)cc(c1)O)c1ccc(cc1)O)O InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24-,27-,28+/m1/s1 454.14 102004746 BXGC0032547 WILFORNINE A C45H51NO20 YJDNHPICMWQYIV-VTPOCOLISA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@](C(=O)O3)(C)OC(=O)c1ccccc1)(C)O InChI=1S/C45H51NO20/c1-22(47)57-21-44-36(62-26(5)51)32(59-23(2)48)31-34(61-25(4)50)45(44)43(9,56)35(33(60-24(3)49)37(44)63-27(6)52)64-40(55)41(7,65-38(53)28-14-11-10-12-15-28)18-17-30-29(16-13-19-46-30)39(54)58-20-42(31,8)66-45/h10-16,19,31-37,56H,17-18,2 925.3 44584747 CHEMBL502989 BXGC0032548 7-O-Nicotinoylscutebarbatine H C32H34N2O8 SWHUWIGLVRXJBW-IVZGSMFXSA-N O=C(c1cccnc1)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)[C@@H]1OC2=C(C1)COC2=O)C InChI=1S/C32H34N2O8/c1-18-8-5-11-22-30(18,2)25(41-27(35)19-9-6-12-33-15-19)26(42-28(36)20-10-7-13-34-16-20)32(4,38)31(22,3)23-14-21-17-39-29(37)24(21)40-23/h6-10,12-13,15-16,22-23,25-26,38H,5,11,14,17H2,1-4H3/t22-,23+,25-,26-,30-,31-,32-/m0/s1 [(1R,2S,3R,4S,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate 574.23 23583635 BXGC0032549 n.a C21H21NO6 TXNTUVMTISSRLP-PMXSJFBMSA-N O[C@@H]1c2cc3OCOc3cc2[C@H]2[C@]([C@@H]1O)(C)c1ccc3c(c1CN2C)OCO3 InChI=1S/C21H21NO6/c1-21-13-3-4-14-18(28-9-25-14)12(13)7-22(2)19(21)11-6-16-15(26-8-27-16)5-10(11)17(23)20(21)24/h3-6,17,19-20,23-24H,7-9H2,1-2H3/t17-,19+,20-,21+/m1/s1 383.14 BXGC0032550 trans-Muurola-4(14),5-diene C15H24 RNDFUOKDULDZPR-WLDKUNSKSA-N C=C1CCC2C(=C1)[C@H](CC[C@@H]2C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14?/m0/s1 (1R,4S)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene 204.19 91747125 BXGC0032551 Methyl-6-Gingerol C18H28O4 CTGAPJBPSCUFRO-HNNXBMFYSA-N CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)OC)O InChI=1S/C18H28O4/c1-4-5-6-7-15(19)13-16(20)10-8-14-9-11-17(21-2)18(12-14)22-3/h9,11-12,15,19H,4-8,10,13H2,1-3H3/t15-/m0/s1 (5S)-1-(3,4-dimethoxyphenyl)-5-hydroxydecan-3-one 308.2 70697235 CHEMBL2069329 BXGC0032552 Jatamanvaltrate K C22H32O9 BKKCPVJHKOCEPK-KVJIRVJXSA-N OC[C@@]1(O)[C@@H](OC(=O)CC(C)C)C=C2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C InChI=1S/C22H32O9/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,23,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate 440.2 42640471 CHEMBL551356 BXGC0032553 (24R)-4alpha-Methyl-24-ethylcholesta-7,25-dien-3beta-yl acetate C33H54O2 YXSNMSCMEXMDCO-HBHZWYRRSA-N CCC(C(=C)C)CCC([C@H]1CCC2([C@]1(C)CCC1C2=CCC2[C@]1(C)CC[C@@H](C2C)OC(=O)C)C)C InChI=1S/C33H54O2/c1-10-25(21(2)3)12-11-22(4)26-15-19-33(9)29-14-13-27-23(5)30(35-24(6)34)17-18-31(27,7)28(29)16-20-32(26,33)8/h14,22-23,25-28,30H,2,10-13,15-20H2,1,3-9H3/t22?,23?,25?,26-,27?,28?,30+,31+,32-,33?/m1/s1 [(3S,10S,13R,17R)-17-(5-ethyl-6-methylhept-6-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate 482.41 5319653 BXGC0032554 (2R,3S)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-[[4-[3-(alpha-L-rhamnopyranosyloxy)propyl]-2-methoxyphenyl]oxy]propane-1,3-diol C27H38O12 RDQCMSSPFVKWMK-NITGBKALSA-N OC[C@H]([C@H](c1cc(OC)c(c(c1)OC)O)O)Oc1ccc(cc1OC)CCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H38O12/c1-14-22(29)25(32)26(33)27(38-14)37-9-5-6-15-7-8-17(18(10-15)34-2)39-21(13-28)23(30)16-11-19(35-3)24(31)20(12-16)36-4/h7-8,10-12,14,21-23,25-33H,5-6,9,13H2,1-4H3/t14-,21+,22-,23-,25+,26+,27+/m0/s1 (2R,3R,4R,5R,6S)-2-[3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol 554.24 101606109 BXGC0032555 Hispaglabridin A C25H28O4 HZHXMXSXYQCAIG-KRWDZBQOSA-N CC(=CCc1c(O)ccc(c1O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C)C InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol 392.2 442774 CHEMBL464581 BXGC0032556 De-4'-Methylyangabin C23H28O8 AJMQKDTUOKAQNT-ZYNNUQKQSA-N COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m0/s1 4-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol 432.18 44555396 CHEMBL1761716 BXGC0032557 silydianin C25H22O10 CYGIJEJDYJOUAN-JSGXPVSSSA-N COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@@]3([C@H]2C(=C[C@H]1C3=O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O)O InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1 482.12 11982272 CHEMBL2397733 BXGC0032558 n.a C15H23ClO2 KPYHTUZITCDCFL-DWZYQQQCSA-N ClC[C@@]([C@@H]1CCC2=CC(=O)C[C@H]([C@@]2(C1)C)C)(O)C InChI=1S/C15H23ClO2/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,18H,4-6,8-9H2,1-3H3/t10-,12-,14+,15+/m1/s1 270.14 BXGC0032559 Scheffursoside C C53H86O22 FDSRWPZECMMOFD-LURBLWJMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([ InChI=1S/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)37(61)35(59)28(72-47)20-69-44-42(66)38(62)43(27(18-54)71-44)74-46-40(64)36(60)33(57)24(3)70-46)17-16-51(6)25(32(53)23(22)2)8-9-30-49(4)13-12-31(73-45-39(63)34(58)26(56)19-68-45)50(5,21-55)29(49)11-14-52( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a 1074.56 101675597 BXGC0032560 n.a C17H26O YPYVZLYWWKSNJA-QRXIACRHSA-N O=C/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C17H26O/c1-13-8-9-15-16(2,3)10-6-11-17(15,4)14(13)7-5-12-18/h5,7,12,14-15H,1,6,8-11H2,2-4H3/b7-5+/t14-,15-,17+/m0/s1 246.2 BXGC0032561 n.a C12H18O5 IRUXDHBVSOQBPN-RKDXNWHRSA-N COC(=O)[C@@H](C=C([C@H]1CC(=O)OC1(C)C)C)O InChI=1S/C12H18O5/c1-7(5-9(13)11(15)16-4)8-6-10(14)17-12(8,2)3/h5,8-9,13H,6H2,1-4H3/t8-,9-/m1/s1 242.12 BXGC0032562 L-Valine-L-valine anhydride C10H20N2O3 MCHDHQQFGQWMRG-UHFFFAOYSA-N NC(C(=O)OC(=O)C(C(C)C)N)C(C)C InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)15-10(14)8(12)6(3)4/h5-8H,11-12H2,1-4H3 (2-amino-3-methylbutanoyl) 2-amino-3-methylbutanoate 216.15 5315167 BXGC0032563 n.a C28H42O5 OPMIANAFVKJUGQ-FRQAVIOTSA-N COc1cc(C/C=C(/C[C@H](/C=C(/CCC[C@@H]([C@H](C(=O)C=C(C)C)O)C)\C)O)\C)c(c(c1)C)O InChI=1S/C28H42O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,24,28-29,31-32H,8-10,12,15H2,1-7H3/b19-14+,20-11+/t21-,24-,28+/m0/s1 458.3 BXGC0032564 n.a C16H12O11S ORORUIBIFGBBGD-UHFFFAOYSA-M COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)[O-])OS(=O)(=O)O InChI=1S/C16H12O11S/c1-25-15-9(19)5-10-11(12(15)20)13(21)16(27-28(22,23)24)14(26-10)6-2-3-7(17)8(18)4-6/h2-5,17-20H,1H3,(H,22,23,24)/p-1 [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl] sulfate 411 21676165 BXGC0032565 2-Allyl-5-ethoxy-4-methoxyphenol C12H16O3 ZGDJSXKWCOVQEY-UHFFFAOYSA-N CCOc1cc(O)c(cc1OC)CC=C InChI=1S/C12H16O3/c1-4-6-9-7-11(14-3)12(15-5-2)8-10(9)13/h4,7-8,13H,1,5-6H2,2-3H3 5-ethoxy-4-methoxy-2-prop-2-enylphenol 208.11 596924 BXGC0032566 Isocorydine C16H25NO2 TVYLLZQTGLZFBW-GOEBONIOSA-O COc1cccc(c1)[C@]1(O)CCCC[C@H]1C[NH+](C)C InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m0/s1 [(1S,2S)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl-dimethylazanium 264.2 6919029 BXGC0032567 n.a C109H76O70 XDZNUAALMQWYLV-UNAHEVRUSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4[C@@H](O)O[C@H]5[C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)c(c(c3c3c4C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]5O[C@@H]([C@H](OC(=O)c6c InChI=1S/C109H76O70/c110-34-1-21(2-35(111)60(34)124)94(146)173-88-85-51(18-161-98(150)25-9-42(118)64(128)73(137)54(25)55-26(101(153)170-85)10-43(119)65(129)74(55)138)167-107(159)91(88)176-104(156)32-13-46(122)68(132)80(144)83(32)165-49-16-29-58(77(141)71( 2504.24 BXGC0032568 huazhongilexin C22H28O9 WKDDUPJDCWIWAP-HCIHMXRSSA-N OC[C@@H]1[C@H](O[C@@H]([C@H]1CO)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H28O9/c1-27-15-5-11(6-16(28-2)19(15)25)21-13(9-23)14(10-24)22(31-21)12-7-17(29-3)20(26)18(8-12)30-4/h5-8,13-14,21-26H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1 4-[(2S,3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol 436.17 15690604 50115818 CHEMBL466534 BXGC0032569 Vitexifolin F C22H36O4 XKQBKQUOQCQQBX-RRLXMNTOSA-N C=CC(CC[C@]1(C)[C@H](C)[C@@H](OC(=O)C)[C@H](C2=C1CCCC2(C)C)O)(O)C InChI=1S/C22H36O4/c1-8-21(6,25)12-13-22(7)14(2)19(26-15(3)23)18(24)17-16(22)10-9-11-20(17,4)5/h8,14,18-19,24-25H,1,9-13H2,2-7H3/t14-,18+,19-,21?,22-/m1/s1 [(1S,2R,3S,4R)-1-hydroxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate 364.26 11222285 CHEMBL2436602 BXGC0032570 (Z,E)-Matricaria ester C11H10O2 GXPDZHWFJLUFGY-YKNGABIKSA-N C/C=C/C#CC#C/C=C\C(=O)OC InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3+,10-9- methyl (2Z,8E)-deca-2,8-dien-4,6-diynoate 174.07 91753646 BXGC0032571 Quercetagitrin C21H20O13 IDTDRZPBDLMCLB-HSOQPIRZSA-N OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 480.09 5320826 CHEMBL496680 BXGC0032572 n.a C18H28O7 QQUOWXXVHNHTIM-CRVFKTDLSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@@H](C(=C)C)/C=C/C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H28O7/c1-10(2)6-7-13(11(3)4)8-24-18-17(22)16(21)15(20)14(25-18)9-23-12(5)19/h6-7,13-18,20-22H,1,3,8-9H2,2,4-5H3/b7-6+/t13-,14+,15+,16-,17+,18+/m0/s1 356.18 BXGC0032573 n.a C26H32O11 AAGCATAPYOEULE-XJMCYTIUSA-N OC[C@@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16-,21+,22-,23-,24-,26-/m1/s1 520.19 BXGC0032574 Toonacilin C31H38O9 RRBQYKQIAKFGIS-JKQJKAGTSA-N COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@H](OC(=O)C)C(OC(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2c1cocc1)C InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21-,23+,25+,26-,27?,29-,30+,31+/m0/s1 methyl 2-[(1R,2S)-2-[(1aR,3S,3aR,5S,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate 554.25 6326189 BXGC0032575 Leucine C6H13NO2 ROHFNLRQFUQHCH-YFKPBYRVSA-N N[C@H](C(=O)O)CC(C)C InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 (2S)-2-amino-4-methylpentanoic acid 131.09 6106 DB00149 LEU 50219348 CHEMBL291962 BXGC0032576 cabraleone C30H50O3 XSQYWMLMQVUWSF-FXFLHSNUSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24+,27+,28-,29-,30+/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 458.38 21625900 CHEMBL224481 BXGC0032577 Anemarsaponin B C45H74O18 ROHLIYKWVMBBFX-HQWVLBPASA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(=C(O2)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1 902.49 11968718 BXGC0032578 n.a C26H32O9 KHHZZNSGDVLSMZ-MYYSRTQBSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC(=O)C)OC)OC(=O)C)C InChI=1S/C26H32O9/c1-9-10-18-11-20(29-5)26(21(12-18)30-6)33-15(2)24(35-17(4)28)19-13-22(31-7)25(32-8)23(14-19)34-16(3)27/h9,11-15,24H,1,10H2,2-8H3/t15-,24+/m1/s1 488.2 BXGC0032579 Desrhamnosylverbascosaponin C48H78O17 GIJQICBKLQJFPY-CSBHDFSNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)CC[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O17/c1-23-30(52)37(64-39-35(57)33(55)31(53)24(19-49)61-39)38(65-40-36(58)34(56)32(54)25(20-50)62-40)41(60-23)63-29-10-11-43(4)26(44(29,5)21-51)8-12-45(6)27(43)9-13-48-28-18-42(2,3)14-16-47(28,22-59-48)17-15-46(45,48)7/h9,13,23-41,49-58H,8,1 926.52 102445401 BXGC0032580 4-hydroxytiglic acid C5H8O3 NCQCQZXQBYAHBZ-DUXPYHPUSA-N OC/C=C(/C(=O)O)\C InChI=1S/C5H8O3/c1-4(2-3-6)5(7)8/h2,6H,3H2,1H3,(H,7,8)/b4-2+ (E)-4-hydroxy-2-methylbut-2-enoic acid 116.05 13855819 BXGC0032581 anthrasesamone C C20H17ClO4 OMNIOLUJTUKRAH-UHFFFAOYSA-N CC(=CCCc1c(O)c2C(=O)c3ccccc3C(=O)c2c(c1Cl)O)C InChI=1S/C20H17ClO4/c1-10(2)6-5-9-13-16(21)20(25)15-14(19(13)24)17(22)11-7-3-4-8-12(11)18(15)23/h3-4,6-8,24-25H,5,9H2,1-2H3 2-chloro-1,4-dihydroxy-3-(4-methylpent-3-enyl)anthracene-9,10-dione 356.08 641293 BXGC0032582 n.a C23H38O5 QAPANHSCLYNNHY-RULDJZFHSA-N CC/C=C(/C=C(/[C@@H]([C@@H]([C@@]12O[C@H]3[C@H]([C@](O1)(CC)O[C@@]([C@@H]2C)([C@@H]3C)O)C)C)O)\C)\C InChI=1S/C23H38O5/c1-9-11-13(3)12-14(4)19(24)15(5)23-18(8)22(25)17(7)20(26-23)16(6)21(10-2,27-22)28-23/h11-12,15-20,24-25H,9-10H2,1-8H3/b13-11+,14-12+/t15-,16+,17+,18-,19-,20-,21+,22+,23+/m0/s1 394.27 BXGC0032583 Dinoxin B C34H48O11 LZMUHRZRHBVVTP-MHEOYVQJSA-N OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)[C@H]1CC(=C(C(=O)O1)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C34H48O11/c1-16-11-24(44-31(42)20(16)15-43-32-30(41)29(40)28(39)25(14-36)45-32)19(13-35)22-10-9-21-18-8-7-17-5-4-6-26(37)33(17,2)23(18)12-27(38)34(21,22)3/h4,6-7,18-19,21-25,27-30,32,35-36,38-41H,5,8-15H2,1-3H3/t18-,19-,21-,22+,23-,24+,25+,27+,28 (2R)-2-[(1R)-2-hydroxy-1-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydro 632.32 51041991 CHEMBL1689424 BXGC0032584 n.a C30H50O2 NLUYLGZZDKVAJG-IYTYBMSVSA-N O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2CCC/C=C/C(O)(C)C)C InChI=1S/C30H50O2/c1-25(2,32)15-9-7-8-10-21-13-16-28(6)23-12-11-22-26(3,4)24(31)14-17-29(22)20-30(23,29)19-18-27(21,28)5/h9,15,21-24,31-32H,7-8,10-14,16-20H2,1-6H3/b15-9+/t21-,22-,23-,24-,27+,28-,29+,30-/m0/s1 442.38 BXGC0032585 n.a C45H70O16 ZFGHOZUWNKDBHB-KWHBESICSA-N OC[C@]1(C)[C@H](CC[C@]2(C1CC[C@@]1(C2C=CC23[C@@]1(C)C[C@@H](O)C1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C45H70O16/c1-22-31(51)36(61-37-34(54)33(53)32(52)23(59-37)19-56-30(50)16-29(48)49)35(55)38(58-22)60-28-10-11-40(4)24(41(28,5)20-46)8-12-42(6)25(40)9-13-45-26-17-39(2,3)14-15-44(26,21-57-45)27(47)18-43(42,45)7/h9,13,22-28,31-38,46-47,51-55H,8,10-1 866.47 6325586 BXGC0032586 J3.539.685C C15H19ClO5 LSJACVRYYGZXIP-LXXZKTJXSA-N O=C1O[C@H]2[C@H](C1=C)CC[C@@]([C@@]13[C@@H]2[C@](C)(O)[C@H]([C@H]3O1)Cl)(C)O InChI=1S/C15H19ClO5/c1-6-7-4-5-13(2,18)15-9(8(7)20-12(6)17)14(3,19)10(16)11(15)21-15/h7-11,18-19H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14-,15-/m0/s1 314.09 132513624 BXGC0032587 n.a C17H24O4 CXZIQFLLAXJLDS-AFSBEHQUSA-N CC(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)[C@@H](CC2)O InChI=1S/C17H24O4/c1-9-8-20-14-7-12-5-6-13(19)10(2)17(12,4)16(15(9)14)21-11(3)18/h8,10,12-13,16,19H,5-7H2,1-4H3/t10-,12+,13+,16+,17+/m0/s1 292.17 BXGC0032588 2-oxazolidinethione C3H5NOS UMURLIQHQSKULR-UHFFFAOYSA-N SC1=NCCO1 InChI=1S/C3H5NOS/c6-3-4-1-2-5-3/h1-2H2,(H,4,6) 1,3-oxazolidine-2-thione 103.01 2733223 BXGC0032589 n.a C15H16O2 ZAUXXSQCVPKKPE-HNNXBMFYSA-N CC1=C2C(=O)c3c(C[C@@]2(C=CC1)C)occ3C InChI=1S/C15H16O2/c1-9-5-4-6-15(3)7-11-12(10(2)8-17-11)14(16)13(9)15/h4,6,8H,5,7H2,1-3H3/t15-/m0/s1 228.12 BXGC0032590 n.a C17H17NO6 WRQKGGQCQJIVGY-CQSZACIVSA-N O[C@@H](C(O)(C)C)COc1c2ccoc2nc2c1cc1OCOc1c2 InChI=1S/C17H17NO6/c1-17(2,20)14(19)7-22-15-9-3-4-21-16(9)18-11-6-13-12(5-10(11)15)23-8-24-13/h3-6,14,19-20H,7-8H2,1-2H3/t14-/m1/s1 331.11 BXGC0032591 28-Isofucostanol C29H50O CQSRUKJFZKVYCY-USNXKTHJSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22-27,30H,8-18H2,1-6H3/b21-7-/t20-,22+,23+,24?,25-,26+,27+,28+,29-/m1/s1 (3S,5S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 52931386 BXGC0032592 N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Acetamide C25H44N2O AIEKUSBFLBFTIU-MENSBAHOSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N=C(O)C)C)C InChI=1S/C25H44N2O/c1-16(27(5)6)21-9-10-22-20-8-7-18-15-19(26-17(2)28)11-13-24(18,3)23(20)12-14-25(21,22)4/h16,18-23H,7-15H2,1-6H3,(H,26,28)/t16-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1 N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide 388.35 44358179 50135152 CHEMBL422098 BXGC0032593 Myrtenyl acetate C12H18O2 BKATZVAUANSCKN-GHMZBOCLSA-N CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3/t10-,11-/m1/s1 [(1R,5S)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl acetate 194.13 11435490 BXGC0032594 2,6-Dimethyl-octa-2,6-dien-1-ol C10H18O YBMZLRMHVXVHJG-SXFWLWNESA-N OC/C(=C/CC/C(=C/C)/C)/C InChI=1S/C10H18O/c1-4-9(2)6-5-7-10(3)8-11/h4,7,11H,5-6,8H2,1-3H3/b9-4+,10-7+ (2E,6E)-2,6-dimethylocta-2,6-dien-1-ol 154.14 5363122 BXGC0032595 montroumarin C15H12O4 OXRQIQYOXIHFBQ-ZDUSSCGKSA-N Oc1cc2C[C@H](OC(=O)c2c(c1)O)c1ccccc1 InChI=1S/C15H12O4/c16-11-6-10-7-13(9-4-2-1-3-5-9)19-15(18)14(10)12(17)8-11/h1-6,8,13,16-17H,7H2/t13-/m0/s1 (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one 256.07 10400162 CHEMBL4094049 BXGC0032596 n.a C34H52O15 MGKLQTUWTKDPKQ-RUHYQSEISA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2[C@@H](O)C[C@@H]2[C@]1(O)CC[C@@H]2C1=CCOC1=O)CO)O)O InChI=1S/C34H52O15/c1-14-28(24(38)26(40)31(43)46-14)49-32-27(41)25(39)29(22(12-35)48-32)47-16-4-7-33(13-36)15(10-16)2-3-19-23(33)21(37)11-20-17(5-8-34(19,20)44)18-6-9-45-30(18)42/h6,14-17,19-29,31-32,35-41,43-44H,2-5,7-13H2,1H3/t14-,15-,16-,17+,19-,20-,21 700.33 BXGC0032597 3-[(2R)-Piperidin-2-Yl]Pyridine C10H14N2 MTXSIJUGVMTTMU-SNVBAGLBSA-N C1CC[C@@H](NC1)c1cccnc1 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m1/s1 3-[(2R)-piperidin-2-yl]pyridine 162.12 641266 CHEMBL1496898 BXGC0032598 Secocrispiolide C15H18O2 KXYKHKYNFWGGQW-CYBMUJFWSA-N C=C1[C@H](CCOC1=O)Cc1c(C)cccc1C InChI=1S/C15H18O2/c1-10-5-4-6-11(2)14(10)9-13-7-8-17-15(16)12(13)3/h4-6,13H,3,7-9H2,1-2H3/t13-/m1/s1 (4S)-4-[(2,6-dimethylphenyl)methyl]-3-methylideneoxan-2-one 230.13 90475612 BXGC0032599 epiaustraline C8H15NO4 AIQMLBKBQCVDEY-TVNFTVLESA-N OC[C@H]1[C@@H](O)[C@@H]([C@@H]2N1CC[C@@H]2O)O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 (1R,2R,3S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 189.1 189605 BXGC0032600 7-Oxo-12alpha,13beta-dihydroxyabietane-8(14)-ene-18-oic acid C20H30O5 WUQPRORIWOLFIJ-LDAFWVPBSA-N O=C1C[C@@H]2[C@]([C@@H]3C1=C[C@@](O)(C(C)C)[C@H](C3)O)(C)CCC[C@@]2(C)C(=O)O InChI=1S/C20H30O5/c1-11(2)20(25)10-12-13(8-16(20)22)18(3)6-5-7-19(4,17(23)24)15(18)9-14(12)21/h10-11,13,15-16,22,25H,5-9H2,1-4H3,(H,23,24)/t13-,15+,16-,18+,19+,20+/m0/s1 (1R,4aR,4bR,6S,7S,10aR)-6,7-dihydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 350.21 101521440 BXGC0032601 isoneorautenol C20H18O4 WTKJOOHYNMPGLE-UHFFFAOYSA-N Oc1ccc2c(c1)OCC1C2Oc2c1cc1c(c2)OC(C=C1)(C)C InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3 322.12 73649 BXGC0032602 n.a C32H50O6 QMZHSZIENGWRLW-RXAQRUHPSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@@H]4[C@]([C@H]3CC(=O)[C@@]2([C@H]([C@@H]1C(=O)C)C=O)C)(C)CCC[C@]4(C)CC)O InChI=1S/C32H50O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-25,28,35H,8-17H2,1-7H3/t20-,21-,22+,23-,24+,25-,28-,29-,30-,31+,32+/m0/s1 530.36 BXGC0032603 ginsenoside Rf C42H72O14 UZIOUZHBUYLDHW-XUBRWZAZSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6 800.49 441922 CHEMBL1773987 BXGC0032604 Costol C15H24O FKWGZOFNSIESOX-GRKKQISMSA-N OCC(=C)[C@@H]1CCC2([C@H](C1)C(=C)CCC2)C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3/t13-,14-,15?/m1/s1 2-[(2R,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol 220.18 5316107 BXGC0032605 n.a C20H28O5 BZZWFLKOMFMSRX-UOSTWEDSSA-N CC[C@H](C(=O)O[C@H]1/C(=C/CC/C(=C/[C@H]([C@H]2[C@H]1OC(=O)C2=C)O)/C)/C)C InChI=1S/C20H28O5/c1-6-12(3)19(22)24-17-13(4)9-7-8-11(2)10-15(21)16-14(5)20(23)25-18(16)17/h9-10,12,15-18,21H,5-8H2,1-4H3/b11-10+,13-9+/t12-,15-,16+,17+,18-/m1/s1 348.19 BXGC0032606 hirsuteine C22H26N2O3 TZUGIFAYWNNSAO-CPHCKLLXSA-N CO/C=C(/[C@H]1C[C@@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1cccc2)\C(=O)OC InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13-/t14-,17-,20-/m0/s1 methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 366.19 3000320 BXGC0032607 Epigallocatechin gallate C22H18O11 ZJONSYFOVDKINV-UHFFFAOYSA-N Oc1cc(O)c2c(c1)OC(C(C2)OC(=O)c1ccc(c(c1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C22H18O11/c23-9-5-13(25)11-7-17(33-22(31)10-1-2-12(24)20(30)18(10)28)21(32-16(11)6-9)8-3-14(26)19(29)15(27)4-8/h1-6,17,21,23-30H,7H2 [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate 458.08 44134699 84980 BXGC0032608 n.a C15H22O5 RTTCYUITIWZDGT-SIIFUYSNSA-N O=C1O[C@H]2[C@@H]([C@@H]1C)CC[C@](C1=C[C@H]([C@@]([C@H]21)(C)O)O)(C)O InChI=1S/C15H22O5/c1-7-8-4-5-14(2,18)9-6-10(16)15(3,19)11(9)12(8)20-13(7)17/h6-8,10-12,16,18-19H,4-5H2,1-3H3/t7-,8+,10+,11-,12-,14-,15+/m0/s1 282.15 BXGC0032609 n.a C15H24O3 GJFLKNRHCVYMLQ-BBZRCZKMSA-N C=C1C[C@H](O)[C@H]([C@]2([C@H]1[C@H](O)[C@@H](CC2)C(=C)C)C)O InChI=1S/C15H24O3/c1-8(2)10-5-6-15(4)12(13(10)17)9(3)7-11(16)14(15)18/h10-14,16-18H,1,3,5-7H2,2,4H3/t10-,11-,12+,13+,14+,15+/m0/s1 252.17 BXGC0032610 n.a C27H30O8 HVCTXCDEFSHFMW-IGKIAQTJSA-N OC[C@@H]1OO[C@H]1c1cc(OC)c(c(c1)OC)c1c(O)cc(cc1OC)CCc1cccc(c1)OC InChI=1S/C27H30O8/c1-30-19-7-5-6-16(10-19)8-9-17-11-20(29)25(21(12-17)31-2)26-22(32-3)13-18(14-23(26)33-4)27-24(15-28)34-35-27/h5-7,10-14,24,27-29H,8-9,15H2,1-4H3/t24-,27-/m0/s1 482.19 BXGC0032611 irilin D C16H12O7 VYCWOMOGAIPFPW-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O InChI=1S/C16H12O7/c1-22-16-11(19)5-12-13(15(16)21)14(20)8(6-23-12)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one 316.06 10495590 CHEMBL469927 BXGC0032612 Crotaverrine C19H27NO6 HPDHKHMHQGCNPE-AGYIUGPWSA-N C/C=C/1\C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15-,19+/m1/s1 (1R,4E,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione 365.18 6442572 BXGC0032613 4'-methoxymagnaldehyde E C17H16O3 UNUXJXJQNIRFQB-UHFFFAOYSA-N C=CCc1cc(ccc1OC)c1cc(C=O)ccc1O InChI=1S/C17H16O3/c1-3-4-14-10-13(6-8-17(14)20-2)15-9-12(11-18)5-7-16(15)19/h3,5-11,19H,1,4H2,2H3 4-hydroxy-3-(4-methoxy-3-prop-2-enylphenyl)benzaldehyde 268.11 23657447 CHEMBL253759 BXGC0032614 z-3-pentenal C5H8O WUCQRXWCJPCWTQ-IHWYPQMZSA-N O=CC/C=C\C InChI=1S/C5H8O/c1-2-3-4-5-6/h2-3,5H,4H2,1H3/b3-2- (Z)-pent-3-enal 84.06 12585767 BXGC0032615 n.a C8H16O6 SQYIWHJCOMWKNU-CBQIKETKSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OC)OC InChI=1S/C8H16O6/c1-12-6-5(10)4(3-9)14-8(11)7(6)13-2/h4-11H,3H2,1-2H3/t4-,5-,6+,7-,8+/m1/s1 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4-dimethoxyoxane-2,5-diol 208.09 14211992 BXGC0032616 n.a C10H18N2O5S RQNSKRXMANOPQY-NKWVEPMBSA-N CSCC[C@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7+/m0/s1 (2S)-2-amino-5-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid 278.09 87315837 BXGC0032617 n.a C10H16 CIPXOBMYVWRNLL-VIFPVBQESA-N C[C@@H]1CCC(=C(C)C)C=C1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3/t9-/m0/s1 (3R)-3-methyl-6-propan-2-ylidenecyclohexene 136.13 15564402 BXGC0032618 n.a C26H36O11 DRLPXFRWJUZTMG-VZDPZUTLSA-N OC[C@H]([C@H](Cc1ccc(c(c1)OC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17-,22-,23-,24+,25-,26-/m1/s1 524.23 BXGC0032619 deoxyartemisinin C15H22O4 ZQGMLVQZBIKKMP-UHFFFAOYSA-N CC1CCC2C34C1CCC(O3)(OC4OC(=O)C2C)C InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3 266.15 540009 BXGC0032620 sapinmusaponin Q C43H70O13 SPDAIFHPZCHBGZ-FZFQDVCZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@@]3([C@]2(C)CC[C@@H]3[C@@H]2C[C@H](O[C@H]2OC)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C43H70O13/c1-21(2)17-22-18-23(37(51-8)52-22)24-11-15-43(7)26-9-10-29-40(3,4)30(13-14-41(29,5)25(26)12-16-42(24,43)6)55-39-36(34(49)32(47)28(20-45)54-39)56-38-35(50)33(48)31(46)27(19-44)53-38/h9,17,22-25,27-39,44-50H,10-16,18-20H2,1-8H3/t22-,23+,2 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17R)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]o 794.48 70697764 BXGC0032621 Quercetin 3-O-(3-O-Methyl-Alpha-L-Rhamnopyranosyl-(1->5)-O-Beta-D-Apiofuranoside) C27H30O15 LMDMJKAWOYEAEK-RNXNSVIDSA-N CO[C@H]1[C@@H](O)[C@H](OC[C@@]2(O)CO[C@H]([C@@H]2O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)O[C@H]([C@@H]1O)C InChI=1S/C27H30O15/c1-10-18(32)22(37-2)20(34)25(40-10)38-8-27(36)9-39-26(24(27)35)42-23-19(33)17-15(31)6-12(28)7-16(17)41-21(23)11-3-4-13(29)14(30)5-11/h3-7,10,18,20,22,24-26,28-32,34-36H,8-9H2,1-2H3/t10-,18-,20+,22+,24-,25+,26-,27+/m0/s1 3-[(2S,3R,4R)-4-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 594.16 53317404 CHEMBL1642199 BXGC0032622 n.a C37H40N2O6 PFIMEUNCLKXGLH-URLMMPGGSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2cccc(c2)Oc2cc(C3)ccc2O)C)cc(c1OC)OC)C InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-23-9-10-30(40)31(18-23)44-26-8-6-7-22(15-26)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3/t28-,29+/m0/s1 608.29 BXGC0032623 Machicolide A C24H44O4 IYVZSZAMCRNRDJ-WWFDOERJSA-N CCCCCCCCCCCCCCCCC/C=C/1\C(=O)O[C@@]([C@@H]1O)(C)OC InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24(2,27-3)28-23(21)26/h20,22,25H,4-19H2,1-3H3/b21-20-/t22-,24-/m1/s1 (3Z,4R,5R)-4-hydroxy-5-methoxy-5-methyl-3-octadecylideneoxolan-2-one 396.32 10023683 BXGC0032624 4-Sulfooxyimino-1-butene-4-thiol C4H7NO4S2 KUCLLOHRTWVXPV-UHFFFAOYSA-N C=CCC(=NOS(=O)(=O)O)S InChI=1S/C4H7NO4S2/c1-2-3-4(10)5-9-11(6,7)8/h2H,1,3H2,(H,5,10)(H,6,7,8) (but-3-enethioylamino) hydrogen sulfate 196.98 45479598 BXGC0032625 Lespeflorin C3 C21H24O5 XTDORSAGLFPXGX-IBGZPJMESA-N COc1cc(O)c(cc1C(=O)[C@H](Cc1ccc(cc1)O)O)CC=C(C)C InChI=1S/C21H24O5/c1-13(2)4-7-15-11-17(20(26-3)12-18(15)23)21(25)19(24)10-14-5-8-16(22)9-6-14/h4-6,8-9,11-12,19,22-24H,7,10H2,1-3H3/t19-/m0/s1 (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one 356.16 25243322 CHEMBL560625 BXGC0032626 n.a C18H14O9 BGFDVZNUNOIZNF-WXUKJITCSA-N Oc1ccc(cc1)/C(=C(/C(=C(/c1ccc(c(c1)O)O)\C(=O)O)/O)\O)/C(=O)O InChI=1S/C18H14O9/c19-10-4-1-8(2-5-10)13(17(24)25)15(22)16(23)14(18(26)27)9-3-6-11(20)12(21)7-9/h1-7,19-23H,(H,24,25)(H,26,27)/b15-13+,16-14+ 374.06 BXGC0032627 n.a C13H16O5 ZAWONMSUGXUADN-NSHDSACASA-N COc1cc(O)c(c(c1C=O)O)C[C@@H]1OC1(C)C InChI=1S/C13H16O5/c1-13(2)11(18-13)4-7-9(15)5-10(17-3)8(6-14)12(7)16/h5-6,11,15-16H,4H2,1-3H3/t11-/m0/s1 252.1 BXGC0032628 n.a C20H26O6 XYEXFSWBSVHZOV-GFGZCECFSA-N CC(=CC(=O)O[C@@H]1/C(=C/CC[C@]2([C@H]([C@H]3[C@@H]([C@H]1O)C(=C)C(=O)O3)O2)C)/C)C InChI=1S/C20H26O6/c1-10(2)9-13(21)24-16-11(3)7-6-8-20(5)18(26-20)17-14(15(16)22)12(4)19(23)25-17/h7,9,14-18,22H,4,6,8H2,1-3,5H3/b11-7+/t14-,15-,16-,17-,18+,20+/m1/s1 362.17 BXGC0032629 kadsuralignan F C29H32O11 LXUHSPACKMGZQS-HOIDTGBZSA-N C/C=C(\C(=O)O[C@H]1C2=CC(=O)C(=C([C@]32COc2c3c([C@@H]([C@@H]([C@]1(C)O)C)OC(=O)C)cc1c2OCO1)OC)OC)/C InChI=1S/C29H32O11/c1-8-13(2)27(32)40-25-17-10-18(31)22(34-6)26(35-7)29(17)11-36-24-20(29)16(9-19-23(24)38-12-37-19)21(39-15(4)30)14(3)28(25,5)33/h8-10,14,21,25,33H,11-12H2,1-7H3/b13-8-/t14-,21+,25-,28-,29-/m0/s1 556.19 44445504 CHEMBL401316 BXGC0032630 Lactiflorin C23H26O10 AGRYIZUKIKYUFX-DNITZUGTSA-N OC[C@H]1O[C@H]2O[C@@]34C[C@@H]5[C@@]4(COC(=O)c4ccccc4)[C@H](O[C@@]3(O[C@@H]2[C@H]([C@@H]1O)O)C)CC5=O InChI=1S/C23H26O10/c1-21-23(33-20-18(32-21)17(27)16(26)14(9-24)30-20)8-12-13(25)7-15(31-21)22(12,23)10-29-19(28)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-27H,7-10H2,1H3/t12-,14+,15+,16+,17-,18+,20-,21+,22-,23-/m0/s1 462.15 14605198 BXGC0032631 5S-Hydoroxylasiodiplodin C17H24O5 SMFDUNDNVFMERG-AAEUAGOBSA-N COc1cc(O)cc2c1C(=O)O[C@@H](C)C[C@@H](O)CCCCC2 InChI=1S/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13-/m0/s1 (7S,9S)-7,15-dihydroxy-13-methoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 308.16 10733600 BXGC0032632 n.a C46H66O7 MUCOHWBULSBLLZ-SPWDEXBKSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)\C)\C InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28- 730.48 BXGC0032633 senkyunolide H C12H16O4 DQNGMIQSXNGHOA-RCBCECLLSA-N CCC/C=C/1\OC(=O)C2=C1CC[C@@H]([C@@H]2O)O InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11-/m0/s1 (3Z,6S,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one 224.1 5321251 BXGC0032634 Chlorothalonil C8Cl4N2 CRQQGFGUEAVUIL-UHFFFAOYSA-N N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile 263.88 15910 CHEMBL468167 BXGC0032635 [2-Methoxy-4-[(E)-Prop-1-Enyl]Phenyl] Acetate C12H14O3 IUSBVFZKQJGVEP-SNAWJCMRSA-N C/C=C/c1ccc(c(c1)OC)OC(=O)C InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+ [2-methoxy-4-[(E)-prop-1-enyl]phenyl] acetate 206.09 876160 CHEMBL1609480 BXGC0032636 Trigoneoside XIIb C45H74O18 LWXZBNGSFONONO-DYMFOSIASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15- 902.49 10533754 BXGC0032637 Tigogenone C27H42O3 CIBAPVLFORANSS-AIEOQHCFSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 414.31 101692 CHEMBL1770684 BXGC0032638 n.a C15H14O3 WKRNHBCXIBQLQB-OVECZWCDSA-N C/C=C/C#CC#CC#C/C=C/[C@@H](OC(=O)C)CO InChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h3-4,11-12,15-16H,13H2,1-2H3/b4-3+,12-11+/t15-/m1/s1 242.09 BXGC0032639 questin C16H12O5 UUNPIWCQMVNINR-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)c1c(C2=O)cc(cc1O)C InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3 1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione 284.07 160717 CHEMBL453315 BXGC0032640 Questin C16H12O5 UUNPIWCQMVNINR-UHFFFAOYSA-M COc1cc([O-])cc2c1C(=O)c1c(C2=O)cc(cc1O)C InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3/p-1 6-hydroxy-8-methoxy-3-methyl-9,10-dioxoanthracen-1-olate 283.06 25203706 BXGC0032641 n.a C41H68O14 QMNWISYXSJWHRY-DIDCDVCNSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4([C@@]5([C@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24-,25+ 784.46 BXGC0032642 STYRAXLIGNOLIDE C C26H32O11 QUUIVLXTYGZTRK-ZQJJHTFWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@H]2COC(=O)[C@H]2Cc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-33-18-5-3-14(9-17(18)28)8-16-15(12-35-25(16)32)7-13-4-6-19(20(10-13)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21-,22-,23+,24-,26-/m1/s1 (3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 520.19 11398272 CHEMBL486465 BXGC0032643 n.a C21H21NO5 UORJSDWCVYZJLA-UHFFFAOYSA-O COC1=C(OC)c2c(=CC1=O)cc1[n+](c2)CCc2c1cc(OC)c(c2)OC InChI=1S/C21H21NO5/c1-24-18-9-12-5-6-22-11-15-13(7-16(22)14(12)10-19(18)25-2)8-17(23)21(27-4)20(15)26-3/h7-11H,5-6H2,1-4H3/p+1 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol 368.15 46216998 CHEMBL3758667 BXGC0032644 (2E,4E)-N-Isobutyl-6-oxo-2,4-heptadieneamide C11H17NO2 WOZPVGYGEASHHK-YDFGWWAZSA-N CC(CN=C(/C=C/C=C/C(=O)C)O)C InChI=1S/C11H17NO2/c1-9(2)8-12-11(14)7-5-4-6-10(3)13/h4-7,9H,8H2,1-3H3,(H,12,14)/b6-4+,7-5+ (2E,4E)-N-(2-methylpropyl)-6-oxohepta-2,4-dienamide 195.13 25195169 CHEMBL556470 BXGC0032645 (3As,6Ar,9R,9As,9Bs)-9-Hydroxy-9-Methyl-3,6-Dimethylenedecahydroazuleno[4,5-B]Furan-2(9Bh)-One C15H20O3 QRVGCXGOIPXKQE-MJDBTJCESA-N C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC[C@@]3(C)O)OC(=O)C2=C InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13-,15+/m0/s1 (3aS,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 248.14 14466196 CHEMBL2206435 BXGC0032646 n.a C18H27NO7 FMWJEBGSMAOQNN-BQWLWACMSA-N C[C@@H]([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3)O InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11+,13-,14+,17-,18+/m1/s1 369.18 BXGC0032647 n.a C20H30O5 FPDDUPUDFYVZHW-YAVHWGEVSA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC1=C[C@@]3(CC[C@]21OO3)C(O)(C)C)C InChI=1S/C20H30O5/c1-16(2,23)19-10-11-20(25-24-19)13(12-19)6-7-14-17(3,15(21)22)8-5-9-18(14,20)4/h12,14,23H,5-11H2,1-4H3,(H,21,22)/t14-,17+,18-,19-,20+/m0/s1 350.21 BXGC0032648 Hyperxanthone C18H14O5 GQAYMLKLFVVQQH-UHFFFAOYSA-N Oc1ccc2c(c1)oc1c(c2=O)c2C=CC(Oc2c(c1)O)(C)C InChI=1S/C18H14O5/c1-18(2)6-5-11-15-14(8-12(20)17(11)23-18)22-13-7-9(19)3-4-10(13)16(15)21/h3-8,19-20H,1-2H3 5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one 310.08 14757909 BXGC0032649 n.a C17H21NO6 UFSDNXBDTQSQFM-WFASDCNBSA-N COc1c2c(O[C@@H]([C@H]2O)C(O)(C)C)nc2c1ccc(c2OC)OC InChI=1S/C17H21NO6/c1-17(2,20)15-12(19)10-13(22-4)8-6-7-9(21-3)14(23-5)11(8)18-16(10)24-15/h6-7,12,15,19-20H,1-5H3/t12-,15-/m0/s1 335.14 BXGC0032650 methylheptanoate C15H22O3 WXFXWKOGMWSKOV-UHFFFAOYSA-N CCCCCCC(=O)OCc1ccc(cc1)OC InChI=1S/C15H22O3/c1-3-4-5-6-7-15(16)18-12-13-8-10-14(17-2)11-9-13/h8-11H,3-7,12H2,1-2H3 (4-methoxyphenyl)methyl heptanoate 250.16 3018185 BXGC0032651 n.a C49H78O18 PLZRSHBDUZLMPJ-SMLOQMDPSA-N COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@]2([C@H]3CC=C3[C@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC)C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)CO)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C49H78O18/c1-44(2)16-18-49(43(59)61-9)19-17-47(6)23(24(49)20-44)10-11-28-46(5)14-13-29(45(3,4)27(46)12-15-48(28,47)7)64-42-37(66-41-34(56)32(54)30(52)25(21-50)62-41)35(57)36(38(67-42)39(58)60-8)65-40-33(55)31(53)26(22-51)63-40/h10,24-38,40-42,50- 954.52 BXGC0032652 20-Epi-19,20-dihydro-decarbomethoxy vobasine C20H26N2O MPSCNETWEOFXDJ-DHRDCHLVSA-N CC[C@@]1(C)CN(C)C2CC1CC(=O)c1c(C2)c2c([nH]1)cccc2 InChI=1S/C20H26N2O/c1-4-20(2)12-22(3)14-9-13(20)10-18(23)19-16(11-14)15-7-5-6-8-17(15)21-19/h5-8,13-14,21H,4,9-12H2,1-3H3/t13?,14?,20-/m0/s1 310.2 5317070 BXGC0032653 1-hydroxy-2,3,4,5-tetramethoxyxanthone C17H16O7 ZHOIDKZROFMQSS-UHFFFAOYSA-N COc1c(OC)c2oc3c(OC)cccc3c(=O)c2c(c1OC)O InChI=1S/C17H16O7/c1-20-9-7-5-6-8-11(18)10-12(19)15(21-2)17(23-4)16(22-3)14(10)24-13(8)9/h5-7,19H,1-4H3 1-hydroxy-2,3,4,5-tetramethoxyxanthen-9-one 332.09 5318357 BXGC0032654 (Z)-2-Decenal C10H18O MMFCJPPRCYDLLZ-HJWRWDBZSA-N CCCCCCC/C=C\C=O InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8- (Z)-dec-2-enal 154.14 5354834 BXGC0032655 14,15-dihydroxygelsenicine C19H22N2O5 HVRXIIBZQVCBAF-UGHGSSRZSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@]3([C@H]([C@H]2OC[C@H]13)O)O)CC InChI=1S/C19H22N2O5/c1-3-14-19(24)11-9-26-16(15(19)22)18(8-12(11)20-14)10-6-4-5-7-13(10)21(25-2)17(18)23/h4-7,11-12,15-16,22,24H,3,8-9H2,1-2H3/t11-,12+,15+,16-,18+,19+/m1/s1 358.15 44583829 CHEMBL527011 BXGC0032656 (3R)-3beta-(4-Hydroxybenzyl)-5,6-dihydroxy-7-methoxy-2,3-dihydrochromone C17H16O6 WYOZGBMNTWCNDD-SNVBAGLBSA-N COc1cc2OC[C@H](C(=O)c2c(c1O)O)Cc1ccc(cc1)O InChI=1S/C17H16O6/c1-22-13-7-12-14(17(21)16(13)20)15(19)10(8-23-12)6-9-2-4-11(18)5-3-9/h2-5,7,10,18,20-21H,6,8H2,1H3/t10-/m1/s1 316.09 122182392 CHEMBL3594088 BXGC0032657 Xanthochymol C38H50O6 ZLMZRAYSIVLUPA-AKAMJVKKSA-N CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(C[C@H](C(=C)C)CCC(=C)C)C[C@@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28+,37+,38-/m1/s1 602.36 CHEMBL510949 BXGC0032658 n.a C31H50O5 VNHVTWVLDHDAFU-QHRWCEPGSA-N OC[C@]1(C)[C@H](O)[C@@H](O)C[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)[C@H](C)C[C@@H]1[C@@H]2[C@@H](C)[C@H](C[C@H]1C(=O)O)C)C)C InChI=1S/C31H50O5/c1-16-12-20(27(35)36)19-13-17(2)31(7)21(25(19)18(16)3)8-9-24-28(4)14-22(33)26(34)29(5,15-32)23(28)10-11-30(24,31)6/h8,16-20,22-26,32-34H,9-15H2,1-7H3,(H,35,36)/t16-,17+,18-,19-,20+,22-,23-,24+,25-,26+,28+,29-,30+,31+/m0/s1 502.37 BXGC0032659 ETHYL TRICOSANOATE C25H50O2 URGDXLFVAIKCMI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-4-2/h3-24H2,1-2H3 ethyl tricosanoate 382.38 29010 BXGC0032660 polyethyleneglycol palmitate C18H36O3 BXCRLBBIZJSWNS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCCO InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h19H,2-17H2,1H3 2-hydroxyethyl hexadecanoate 300.27 20201 BXGC0032661 n.a C39H41NO12 BRFDWBSAUKGYTR-NEHWFWQVSA-N CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@](C)(O)[C@]23[C@]([C@H]1OC(=O)c1cccnc1)(C)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H](C2)C(O3)(C)C)OC(=O)C InChI=1S/C39H41NO12/c1-22(41)47-28-27-20-39(52-36(27,3)4)37(5,30(28)49-33(43)24-14-9-7-10-15-24)31(50-35(45)26-18-13-19-40-21-26)29(48-23(2)42)32(38(39,6)46)51-34(44)25-16-11-8-12-17-25/h7-19,21,27-32,46H,20H2,1-6H3/t27-,28-,29-,30-,31-,32-,37+,38-,39+/m0 715.26 10963611 BXGC0032662 Cyanidin-3-(6'-malonylglucoside) C24H22O14 ROQLTZUOXIQBDO-JZWLZXDTSA-O OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 536.12 443915 BXGC0032663 Rel-Oxyphyllanene E C15H24O2 HMYKTCAHZPOVHL-BYNSBNAKSA-N C=C1[C@@H](O)CC[C@]2([C@H]1C[C@](O)(CC2)C(=C)C)C InChI=1S/C15H24O2/c1-10(2)15(17)8-7-14(4)6-5-13(16)11(3)12(14)9-15/h12-13,16-17H,1,3,5-9H2,2,4H3/t12-,13-,14+,15+/m0/s1 (2R,4aR,7S,8aR)-4a-methyl-8-methylidene-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-2,7-diol 236.18 57400339 CHEMBL1949798 BXGC0032664 n.a C17H22O5 UHQYOQKHQDMJGU-OWKGIWLUSA-N CC(=O)OC/C/1=C\CC/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/C InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-15-16(14(19)7-10)11(2)17(20)22-15/h6-7,14-16,19H,2,4-5,8-9H2,1,3H3/b10-7+,13-6-/t14-,15+,16+/m1/s1 306.15 BXGC0032665 glucogallin C13H16O10 KGHSLXLLBHRMML-PHSPRSPYSA-N CO[C@H]1OC(OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13?/m0/s1 [(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl] 3,4,5-trihydroxybenzoate 332.07 124375 BXGC0032666 n.a C38H42O9 AFRGWGGHJYMSDU-JLEMNMIWSA-N CC(=O)O[C@@H]1C(=C)[C@@H](OC(=O)c2ccccc2)C[C@@H]2[C@@H](C2(C)C)/C=C(/C(=O)[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)[C@@H](C2)C)OC(=O)C)\C InChI=1S/C38H42O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-18,22,28-33H,3,19-20H2,1-2,4-7H3/b21-18+/t22-,28+,29-,30+,31+,32-,33-,38+/m1/s1 642.28 BXGC0032667 n.a C40H58O5 WWUKNXCHIOGECP-JUINZOCDSA-N C/C(=C\C=C\C=C(\C=C\C=C(\[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C InChI=1S/C40H58O5/c1-28(17-13-18-30(3)21-22-40(44)37(7,8)25-33(42)27-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)45-34/h11-23,32-34,41-44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-, 618.43 BXGC0032668 1-ethyl-8-methoxy-9H-pyrido[3,4-b]indole C14H14N2O XOBFACUQMALBEU-UHFFFAOYSA-N COc1cccc2c1[nH]c1c2ccnc1CC InChI=1S/C14H14N2O/c1-3-11-13-10(7-8-15-11)9-5-4-6-12(17-2)14(9)16-13/h4-8,16H,3H2,1-2H3 1-ethyl-8-methoxy-9H-pyrido[3,4-b]indole 226.11 45267155 CHEMBL558541 BXGC0032669 dodecan-6-ylbenzene C18H30 ZYHJQFMTTFCBKH-UHFFFAOYSA-N CCCCCCC(c1ccccc1)CCCCC InChI=1S/C18H30/c1-3-5-7-10-14-17(13-9-6-4-2)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3 dodecan-6-ylbenzene 246.23 17629 BXGC0032670 n.a C21H26O6 JVJOETZYMWSWLO-GJYPPUQNSA-N COc1cc(CC[C@H]2C[C@@H](O)C[C@H](O2)c2ccc(c(c2)OC)O)ccc1O InChI=1S/C21H26O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h4-5,7-10,15-16,19,22-24H,3,6,11-12H2,1-2H3/t15-,16+,19+/m1/s1 (2S,4R,6S)-2-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol 374.17 71680769 CHEMBL2398580 BXGC0032671 n.a C20H34O3 RJIUVLMJYKDXIC-KLBVCGFUSA-N OC[C@H](C(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H](C2(C)C)O)O InChI=1S/C20H34O3/c1-13-7-9-17-19(3,4)18(23)10-11-20(17,5)15(13)8-6-14(2)16(22)12-21/h15-18,21-23H,1-2,6-12H2,3-5H3/t15-,16-,17-,18+,20+/m1/s1 322.25 BXGC0032672 Lythrancepine I C27H35NO4 VGYYIDCLTXFNGW-UHFFFAOYSA-N COc1ccc2cc1c1cc(CCC(CC3N4C2CC(O)CC4CCC3)O)ccc1OC InChI=1S/C27H35NO4/c1-31-26-10-7-17-6-9-21(29)14-19-4-3-5-20-15-22(30)16-25(28(19)20)18-8-11-27(32-2)24(13-18)23(26)12-17/h7-8,10-13,19-22,25,29-30H,3-6,9,14-16H2,1-2H3 437.26 5319138 BXGC0032673 n.a C17H21NO4 STECJAGHUSJQJN-VJQRDGCPSA-N OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1 303.15 CHEMBL3084722 BXGC0032674 n.a C15H22O6 ABPCODKOWLJTGL-BSWOEIIGSA-N OC[C@]1(C)C[C@@H]2[C@H](C1)[C@@](C)(O)CC1=C([C@H]2O)[C@@H](O)OC1=O InChI=1S/C15H22O6/c1-14(6-16)3-7-9(5-14)15(2,20)4-8-10(11(7)17)13(19)21-12(8)18/h7,9,11,13,16-17,19-20H,3-6H2,1-2H3/t7-,9+,11+,13+,14-,15+/m1/s1 298.14 BXGC0032675 n.a C23H34O10 HYVRDAVINPRPHX-QDGROAIRSA-N OC[C@H]1O[C@@H](O[C@@H]2C(=O)OC[C@]2(C)CC)[C@H]([C@H]([C@@H]1OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)O InChI=1S/C23H34O10/c1-7-12(4)19(26)31-16-14(10-24)30-22(15(25)17(16)32-20(27)13(5)8-2)33-18-21(28)29-11-23(18,6)9-3/h7-8,14-18,22,24-25H,9-11H2,1-6H3/b12-7-,13-8-/t14-,15+,16-,17-,18-,22+,23+/m1/s1 470.22 BXGC0032676 n.a C30H48O3 WPBGCPZWNLNRGV-OCDFXFSWSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@@H]1[C@H](OC3=O)C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O InChI=1S/C30H48O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-24,31H,8-16H2,1-7H3/t17-,18+,19-,20+,21-,22-,23+,24+,27+,28-,29-,30+/m1/s1 456.36 BXGC0032677 4-O-beta-D-glucosyl-4-coumaric acid C15H18O8 LJFYQZQUAULRDF-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C=CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 326.1 54036359 BXGC0032678 .beta.-Copaene C15H24 UPVZPMJSRSWJHQ-HTXSYXIBSA-N CC([C@@H]1CC[C@@]2(C3C1[C@H]2C(=C)CC3)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14+,15+/m0/s1 204.19 87529 BXGC0032679 n.a C26H38N4O2 YFUQCEYIDJYEII-UHFFFAOYSA-N CC(CC(=O)C=C(CCCC(=CCCC(=CCn1cnc2c1c(=O)ncn2C)C)C)C)C InChI=1S/C26H38N4O2/c1-19(2)15-23(31)16-22(5)12-8-10-20(3)9-7-11-21(4)13-14-30-18-27-25-24(30)26(32)28-17-29(25)6/h9,13,16-19H,7-8,10-12,14-15H2,1-6H3 438.3 BXGC0032680 lippiolic acid C30H48O3 CMBZCUVUDFRKAG-HIHFUEEJSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@H](C(=C)C)[C@H](C2)O)C)C)C(=C)C InChI=1S/C30H48O3/c1-18(2)20-11-14-30(8)23(28(20,6)13-12-24(32)33)10-9-21-26-25(19(3)4)22(31)17-27(26,5)15-16-29(21,30)7/h20-23,25-26,31H,1,3,9-17H2,2,4-8H3,(H,32,33)/t20-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m0/s1 3-[(3S,4S,5R,8R,9R,10R,13S,14S,15R,16S)-16-hydroxy-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid 456.36 50900055 CHEMBL1641871 BXGC0032681 Yadanzioside N C34H46O16 YSFALLIAQRJCQF-IMMXKFRFSA-N OC[C@H]1O[C@@H](OC2=C[C@@H](C)[C@H]3[C@@](C2=O)(C)[C@H]2[C@@H](O)C(O)C4([C@H]5[C@@]2([C@@H](C3)OC(=O)C5OC(=O)/C=C(/C(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)8-19(36)50-24-26-33-11-46-34(26,31(44)45-6)28(42)23(40)25(33)32(5)15(9-18(33)49-29(24)43)14(4)7-16(27(32)41)47-30-22(39)21(38)20(37)17(10-35)48-30/h7-8,12,14-15,17-18,20-26,28,30,35,37-40,42H,9-11H2,1-6H3/b13-8+/t14-,15+,17 710.28 6451089 BXGC0032682 2',4'-dihydroxy-3,4-dimethoxychalcone C17H16O5 ZMMIEHPFMMRMMN-UHFFFAOYSA-N COc1cc(C=CC(=O)c2ccc(cc2O)O)ccc1OC InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3 1-(2,4-dihydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one 300.1 165210 BXGC0032683 calanquinone B C17H14O6 NLLWAXZZCLBWDL-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c1c(cc2)cc(c(c1OC)O)OC InChI=1S/C17H14O6/c1-21-11-6-8-4-5-9-10(18)7-12(22-2)15(19)14(9)13(8)17(23-3)16(11)20/h4-7,20H,1-3H3 314.08 25243457 CHEMBL562748 BXGC0032684 Pyrene C16H10 BBEAQIROQSPTKN-UHFFFAOYSA-N c1cc2ccc3c4c2c(c1)ccc4ccc3 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H pyrene 202.08 31423 8P0 50214608 CHEMBL279564 BXGC0032685 Aduncin C15H18O6 KWIWYCTXLKBXIO-ZPPXAVMMSA-N O=C1O[C@H]2[C@@]([C@H]1[C@@H]1C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)(O)C(C)C InChI=1S/C15H18O6/c1-5(2)14(18)8-6-4-7-15(21-7)12(17)20-9(13(6,15)3)10(14)19-11(8)16/h5-10,18H,4H2,1-3H3/t6-,7+,8-,9+,10+,13-,14+,15-/m0/s1 294.11 101316879 BXGC0032686 eupenoxide C14H22O4 CBWMFTMZESYHBT-KWUVHTBZSA-N CCCCC/C=C/C1=C(CO)[C@@H]([C@@H]2[C@H]([C@@H]1O)O2)O InChI=1S/C14H22O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h6-7,11-17H,2-5,8H2,1H3/b7-6+/t11-,12+,13+,14-/m1/s1 (1R,2S,5R,6S)-4-[(E)-hept-1-enyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol 254.15 11242243 CHEMBL3286755 BXGC0032687 n.a C23H26O12 PKWLAZVOBOLTFU-ZQJMOEEOSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC[C@@H](C3=O)c2ccc(c(c2OC)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O12/c1-31-21-10(3-4-12(25)22(21)32-2)11-8-33-14-6-9(5-13(26)16(14)17(11)27)34-23-20(30)19(29)18(28)15(7-24)35-23/h3-6,11,15,18-20,23-26,28-30H,7-8H2,1-2H3/t11-,15-,18-,19+,20-,23-/m1/s1 494.14 BXGC0032688 (3S)-4,5,6,6aalpha,7,7a-Hexahydro-3beta,5,5,7aalpha-tetramethylcyclopropa[3,4]cyclohepta[1,2-c]furan-1(3H)-one C14H20O2 JYVVXGYNFYHSER-UINNMSKDSA-N C[C@@H]1OC(=O)C2=C1CC(C)(C)C[C@@H]1[C@@]2(C)C1 InChI=1S/C14H20O2/c1-8-10-7-13(2,3)5-9-6-14(9,4)11(10)12(15)16-8/h8-9H,5-7H2,1-4H3/t8-,9-,14+/m0/s1 (3S,6aS,7aR)-3,5,5,7a-tetramethyl-4,6,6a,7-tetrahydro-3H-cyclopropa[3,4]cyclohepta[6,7-c]furan-1-one 220.15 11310570 CHEMBL479722 BXGC0032689 galaxolide C18H26O ONKNPOPIGWHAQC-UHFFFAOYSA-N CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3 4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene 258.2 91497 CHEMBL1883305 BXGC0032690 (R)-nantenine C22H21NO4 QBCMSGDOKGQABG-QGZVFWFLSA-N CN1CCc2c3[C@H]1Cc1cc4OCOc4cc1c3c(c(c2)C(=O)C)C(=O)C InChI=1S/C22H21NO4/c1-11(24)15-6-13-4-5-23(3)17-7-14-8-18-19(27-10-26-18)9-16(14)22(21(13)17)20(15)12(2)25/h6,8-9,17H,4-5,7,10H2,1-3H3/t17-/m1/s1 363.15 46225255 CHEMBL605626 BXGC0032691 (9S,10E,12Z)-9-Hydroxyoctadeca-10,12-Dienoic Acid C18H32O3 NPDSHTNEKLQQIJ-UINYOVNOSA-N CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1 (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid 296.24 5312830 DB07302 9HO CHEMBL1230670 BXGC0032692 (5R,6R,7R,8R)-8-Hydroxy-7-(Hydroxymethyl)-5-(3,4,5-Trimethoxyphenyl)-5,6,7,8-Tetrahydrobenzo[F][1,3]Benzodioxole-6-Carboxylic Acid C22H24O9 XRBSKUSTLXISAB-XVVDYKMHSA-N OC[C@@H]1[C@@H](O)c2cc3OCOc3cc2[C@H]([C@H]1C(=O)O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C22H24O9/c1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26/h4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26)/t13-,18+,19-,20-/m0/s1 (5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid 432.14 134632 CHEMBL32955 BXGC0032693 n.a C30H46O4 WFSVWMKYCNCEAW-IJSFCNNZSA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@@]23CC[C@](OC2)(C1(C)C)O)C(=O)O InChI=1S/C30H46O4/c1-18-9-12-28(24(31)32)14-13-26(5)20(23(28)19(18)2)7-8-22-27(26,6)11-10-21-25(3,4)30(33)16-15-29(21,22)17-34-30/h7,18-19,21-23,33H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1 470.34 BXGC0032694 1-Phenylprop-2-En-1-One C9H8O KUIZKZHDMPERHR-UHFFFAOYSA-N C=CC(=O)c1ccccc1 InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2 1-phenylprop-2-en-1-one 132.06 13028 50444877 CHEMBL3099615 BXGC0032695 Saracocine C26H44N2O DNVZSDMHLPWULM-AHMRFOPESA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)N(C)C)C)C(=O)C InChI=1S/C26H44N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24H,9-16H2,1-7H3/t17-,20+,21-,22+,23-,24-,25-,26+/m0/s1 N-[(1S)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide 400.35 15558625 BXGC0032696 scutianine D C34H40N4O5 YCOHIMQJGPGODE-PAHPTCONSA-N CC([C@H]1Oc2ccc(cc2)/C=C\N=C([C@@H](N=C([C@H]1N=C([C@@H](N(C)C)Cc1ccccc1)O)O)[C@@H](c1ccccc1)O)O)C InChI=1S/C34H40N4O5/c1-22(2)31-29(37-32(40)27(38(3)4)21-24-11-7-5-8-12-24)34(42)36-28(30(39)25-13-9-6-10-14-25)33(41)35-20-19-23-15-17-26(43-31)18-16-23/h5-20,22,27-31,39H,21H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/b20-19-/t27-,28-,29-,30+,31+/m0/s1 (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-[(R)-hydroxy(phenyl)methyl]-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-phenylpropanamide 584.3 45267179 CHEMBL553388 BXGC0032697 n.a C20H34O4 DOZZYPQKQILXDE-HORRVJISSA-N C[C@H]1CC[C@@H]2O[C@@](/C=C/[C@@](CC(=O)C1)(C)O)(CC[C@@]2(C)O)C(C)C InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,22)13-16(21)12-15(3)6-7-17(24-20)19(5,23)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3/b10-8+/t15-,17-,18+,19+,20-/m0/s1 338.25 BXGC0032698 monolinolein C21H38O4 WECGLUPZRHILCT-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3 2,3-dihydroxypropyl octadeca-9,12-dienoate 354.28 117319 BXGC0032699 Valerine C8H15NO2 QWVUOVZJBNQSNS-VGRMVHKJSA-N O[C@H]1C[C@@H]2C[C@H]([C@H](C1)N2C)O InChI=1S/C8H15NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5-8,10-11H,2-4H2,1H3/t5-,6+,7+,8-/m1/s1 (1R,3S,5S,6R)-8-methyl-8-azabicyclo[3.2.1]octane-3,6-diol 157.11 10920768 BXGC0032700 enniatin B2 C32H55N3O9 NUFASKQIWTXKBR-LZNKSJHBSA-N CC([C@@H]1N=C(O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC1=O)C(C)C)C)C(C)C)C(C)C)C(C)C)C InChI=1S/C32H55N3O9/c1-15(2)21-30(39)43-25(19(9)10)28(37)35(14)23(17(5)6)32(41)44-26(20(11)12)29(38)34(13)22(16(3)4)31(40)42-24(18(7)8)27(36)33-21/h15-26H,1-14H3,(H,33,36)/t21-,22-,23-,24+,25+,26+/m0/s1 (3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 625.39 44559513 CHEMBL504435 BXGC0032701 n.a C24H26O6 LZBDHOIXMLDLSD-GOSISDBHSA-N CC(=CCc1c(C)cc2c(c1O)c(=O)c1c(o2)c(O)cc2c1C[C@@H](O)C(O2)(C)C)C InChI=1S/C24H26O6/c1-11(2)6-7-13-12(3)8-17-20(21(13)27)22(28)19-14-9-18(26)24(4,5)30-16(14)10-15(25)23(19)29-17/h6,8,10,18,25-27H,7,9H2,1-5H3/t18-/m1/s1 410.17 BXGC0032702 n.a C25H26O6 WJEIZADSLGSKHN-HNNXBMFYSA-N OC[C@H](CC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)c(cc(=O)o2)c1ccccc1)C InChI=1S/C25H26O6/c1-14(2)9-10-17-23(29)22(19(27)11-15(3)13-26)24(30)21-18(12-20(28)31-25(17)21)16-7-5-4-6-8-16/h4-9,12,15,26,29-30H,10-11,13H2,1-3H3/t15-/m0/s1 422.17 BXGC0032703 Senegose A C61H76O35 KEOOBLDQSOGREN-HSMVKCCNSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O) InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-11-15-32(68)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-10-14-3 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S 1368.42 44566678 CHEMBL504200 BXGC0032704 Chlorophyll A C55H73N4O5.Mg ATNHDLDRLWWWCB-AENOIHSZSA-M COC(=O)[C@H]1C(=O)C2=C(C)C3=Cc4[n-]c(c(c4CC)C)C=c4[nH]c(=CC5=NC(=C1C2=N3)[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]5C)c(C)c4C=C.[Mg+2] InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-2 893.54 12085802 DB02133 BXGC0032705 Nerolidyl acetate C17H28O2 PRNJXUQTUSFYLV-MLRPBERTSA-N C=C[C@@](OC(=O)C)(CC/C=C(\CCC=C(C)C)/C)C InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12-/t17-/m1/s1 [(3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate 264.21 6434513 BXGC0032706 Jatrophone C20H24O3 MJNNONLDVCCGCA-ROOIIZFKSA-N C[C@H]1C=C2C3(C1)OC(=C(C3=O)C)CC(/C=C\C(=O)/C(=C\2)/C)(C)C InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6-,13-9-/t12-,20?/m0/s1 312.17 23351213 BXGC0032707 epirobinetinidol-(4beta,8)-catechin C30H26O12 XTVOPCAOTUZWHN-FNIOIVQNSA-N Oc1ccc2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O12/c31-13-2-3-14-23(8-13)41-29(12-6-20(36)26(39)21(37)7-12)27(40)24(14)25-19(35)10-17(33)15-9-22(38)28(42-30(15)25)11-1-4-16(32)18(34)5-11/h1-8,10,22,24,27-29,31-40H,9H2/t22-,24+,27+,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 51042196 BXGC0032708 Obtusadione C20H30O2 SXAMVLLELNWDFC-VDGAXYAQSA-N CC(C1=C[C@]2(CC1=O)C(=O)CC[C@@H]1[C@]2(C)CCCC1(C)C)C InChI=1S/C20H30O2/c1-13(2)14-11-20(12-15(14)21)17(22)8-7-16-18(3,4)9-6-10-19(16,20)5/h11,13,16H,6-10,12H2,1-5H3/t16-,19-,20-/m0/s1 (1S,4aS,8aS)-5,5,8a-trimethyl-2'-propan-2-ylspiro[3,4,4a,6,7,8-hexahydronaphthalene-1,4'-cyclopent-2-ene]-1',2-dione 302.22 21577111 BXGC0032709 Bisnorstriatol C26H38O4 QUXULJDSRDXUCR-UHFFFAOYSA-N Oc1cc(CCCCCCCCCCCCCCc2cc(O)cc(c2)O)cc(c1)O InChI=1S/C26H38O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h15-20,27-30H,1-14H2 5-[14-(3,5-dihydroxyphenyl)tetradecyl]benzene-1,3-diol 414.28 10431955 50203241 CHEMBL426392 BXGC0032710 n.a C57H84O19 NYJIMZRTBXHQKC-WPMYHSBJSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C57H84O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-5 1072.56 BXGC0032711 Zaluzanin D C17H20O4 GKMFOEIZCLMZDE-QXKUPLGCSA-N CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1 [(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate 288.14 12445012 CHEMBL371402 BXGC0032712 Dihydrokoumine C20H24N2O CNWSBBUAKGYFRY-UHFFFAOYSA-N C=CC12CN(C)C3C4C1CC(C1C2(C3)c2ccccc2N1)OC4 InChI=1S/C20H24N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-18,21H,1,8-11H2,2H3 308.19 5316727 BXGC0032713 n.a C28H48O AWYDNKRGSOPYQB-AZMRAJNMSA-N O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@](CC[C@H]21)(C)[C@@H](CC3)[C@H](CC[C@@H](C(C)C)C)C)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,24-,26-,27-,28-/m0/s1 400.37 BXGC0032714 4'-O-Methyl-6-methyl-8-prenylnaringenin C22H24O5 LLJWVWIUMYXGDE-SFHVURJKSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(c(c2O)C)O InChI=1S/C22H24O5/c1-12(2)5-10-16-20(24)13(3)21(25)19-17(23)11-18(27-22(16)19)14-6-8-15(26-4)9-7-14/h5-9,18,24-25H,10-11H2,1-4H3/t18-/m0/s1 (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 368.16 16099396 BXGC0032715 Onjixanthone I C16H14O6 PLTRADDVONOEAX-UHFFFAOYSA-N COc1c(OC)c(OC)cc2c1c(=O)c1c(o2)ccc(c1)O InChI=1S/C16H14O6/c1-19-12-7-11-13(16(21-3)15(12)20-2)14(18)9-6-8(17)4-5-10(9)22-11/h4-7,17H,1-3H3 7-hydroxy-1,2,3-trimethoxyxanthen-9-one 302.08 5320290 BXGC0032716 5-methyl-3H-dithiole C4H6S2 ZCSKFDIEYBVILK-UHFFFAOYSA-N CC1=CCSS1 InChI=1S/C4H6S2/c1-4-2-3-5-6-4/h2H,3H2,1H3 5-methyl-3H-dithiole 117.99 5319596 BXGC0032717 n.a C20H35BrO2 RZGHGVYSEQLDBS-ZWDFGCBGSA-N C=C[C@@](CC[C@@]1(O)[C@@H](C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)Br)(O)C InChI=1S/C20H35BrO2/c1-7-18(5,22)12-13-20(23)14(2)8-9-15-17(3,4)16(21)10-11-19(15,20)6/h7,14-16,22-23H,1,8-13H2,2-6H3/t14-,15+,16+,18-,19+,20+/m0/s1 386.18 BXGC0032718 pentadec-8-en-2-one C15H28O ZKFXKERVFKDOLF-UHFFFAOYSA-N CCCCCCC=CCCCCCC(=O)C InChI=1S/C15H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h8-9H,3-7,10-14H2,1-2H3 pentadec-8-en-2-one 224.21 54551543 BXGC0032719 altronic acid C6H12O7 RGHNJXZEOKUKBD-AIHAYLRMSA-N OC[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4-,5+/m1/s1 (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid 196.06 439315 BXGC0032720 n.a C53H90O23 SDPJKRBUXSIVOP-FMNOVIRCSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C53H90O23/c1-22(2)10-9-13-53(8,76-47-42(68)38(64)36(62)29(73-47)21-70-45-40(66)33(59)26(58)20-69-45)23-11-14-52(7)32(23)24(56)16-31-50(5)17-25(57)44(49(3,4)30(50)12-15-51(31,52)6)75-48-43(39(65)35(61)28(19-55)72-48)74-46-41(67)37(63)34(60)27(18-5 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]- 1094.59 76324667 CHEMBL3099572 BXGC0032721 n.a C54H88O24 YWTWKBDDKZZCIH-YDMQETMZSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@@H] InChI=1S/C54H88O24/c1-22(20-70-48-42(64)40(62)36(58)24(3)71-48)10-15-54(68-7)23(2)35-31(78-54)17-30-28-9-8-26-16-27(11-13-52(26,5)29(28)12-14-53(30,35)6)72-50-44(66)46(38(60)33(19-56)74-50)77-51-45(67)47(39(61)34(75-51)21-69-25(4)57)76-49-43(65)41(63)37(5 1120.57 BXGC0032722 Murrayatin C20H26O6 XAKVHDMPRFGESG-UHFFFAOYSA-N COc1ccc2c(c1CC(C(O)(C)C)OC(=O)CC(C)C)oc(=O)cc2 InChI=1S/C20H26O6/c1-12(2)10-18(22)25-16(20(3,4)23)11-14-15(24-5)8-6-13-7-9-17(21)26-19(13)14/h6-9,12,16,23H,10-11H2,1-5H3 [3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate 362.17 621354 BXGC0032723 7-acetyl-16,17-dehydro-16-hydroxyneotrichilenone C28H34O6 PZGKVFBYHBRVQU-XUODMKIHSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)[C@@H]1C(=O)C(=C([C@@]1(CC3)C)c1ccoc1)O)(C)C=CC(=O)C2(C)C InChI=1S/C28H34O6/c1-15(29)34-20-13-18-25(2,3)19(30)8-11-26(18,4)17-7-10-27(5)21(16-9-12-33-14-16)22(31)23(32)24(27)28(17,20)6/h8-9,11-12,14,17-18,20,24,31H,7,10,13H2,1-6H3/t17-,18+,20-,24-,26-,27+,28+/m1/s1 466.24 52951895 CHEMBL1774403 BXGC0032724 Jasminoside C26H30O13 JGHUOJAZXGSFRI-HOWDAYCMSA-N COC(=O)C[C@H]1/C(=C/COC(=O)/C=C/c2ccccc2)/[C@@H](OC=C1C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H30O13/c1-35-20(29)11-16-15(9-10-36-19(28)8-7-14-5-3-2-4-6-14)25(37-13-17(16)24(33)34)39-26-23(32)22(31)21(30)18(12-27)38-26/h2-9,13,16,18,21-23,25-27,30-32H,10-12H2,1H3,(H,33,34)/b8-7+,15-9-/t16-,18+,21+,22-,23+,25-,26-/m0/s1 (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid 550.17 23786444 BXGC0032725 NOMILINIC ACID C28H36O10 ZIKZPLSIAVHITA-BIYZDVJRSA-N OC(=O)CC([C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1ccoc1)C)C)C(O)(C)C)OC(=O)C InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17+,19?,21+,22-,25+,26-,27+,28-/m1/s1 532.23 101593055 BXGC0032726 laurencin C17H23BrO3 ZFYWONYUPVGTQJ-GDHVPRBFSA-N CC(=O)O[C@@H]([C@H]1CC=CC[C@@H]([C@H](O1)CC)Br)C/C=C/C#C InChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-14(18)15(5-2)21-17/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6+,9-8-/t14-,15+,16+,17+/m0/s1 [(E,1R)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate 354.08 6436276 BXGC0032727 JATAMANIN A C10H14O4 LDGOKVOMVZXPJV-IBCQBUCCSA-N C=C1COC(=O)[C@H]2[C@@H]1C[C@@H]([C@@]2(C)O)O InChI=1S/C10H14O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h6-8,11,13H,1,3-4H2,2H3/t6-,7+,8-,10-/m1/s1 (4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one 198.09 46211034 CHEMBL1094288 BXGC0032728 (2R,3S)-2-[(3E)-4,8-Dimethyl-6-Oxonona-3,7-Dienyl]-7-Hydroxy-2,3-Dimethyl-3H-Furo[3,2-C]Chromen-4-One C24H28O5 VFFCJVAKVAWFMA-TVBPSSQPSA-N C/C(=C\CC[C@@]1(C)Oc2c([C@@H]1C)c(=O)oc1c2ccc(c1)O)/CC(=O)C=C(C)C InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h7-9,11,13,16,25H,6,10,12H2,1-5H3/b15-7+/t16-,24+/m0/s1 (2R,3S)-2-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one 396.19 10992937 CHEMBL459918 BXGC0032729 2-Acetyl-3,5-dihydroxy-1-geranoxy-6-methyl-4-(2-methyl)butyryl-benzene C24H34O5 SLMXSSJVARUOAM-NTCAYCPXSA-N CCC(C(=O)c1c(O)c(C)c(c(c1O)C(=O)C)OC/C=C(/CCC=C(C)C)\C)C InChI=1S/C24H34O5/c1-8-16(5)21(26)20-22(27)17(6)24(19(18(7)25)23(20)28)29-13-12-15(4)11-9-10-14(2)3/h10,12,16,27-28H,8-9,11,13H2,1-7H3/b15-12+ 1-[3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one 402.24 5315778 BXGC0032730 Canusesnol D C15H26O3 ZUGMWWYPPKHNEU-FWZIUSJTSA-N O[C@@H]1C=C[C@]([C@H]2[C@@]1(C)CC[C@H](C2)C(O)(C)C)(C)O InChI=1S/C15H26O3/c1-13(2,17)10-5-7-14(3)11(9-10)15(4,18)8-6-12(14)16/h6,8,10-12,16-18H,5,7,9H2,1-4H3/t10-,11-,12-,14-,15+/m1/s1 (1R,4S,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalene-1,4-diol 254.19 11482218 BXGC0032731 (2R,2'R)-2alpha,2'alpha-Bis(3,4,5-triacetoxyphenyl)-4beta,8'-bichroman-3alpha,3'alpha,5,5',7,7'-hexol hexaacetate C54H50O26 YCVWONKOPSUBJP-NWPHWBJNSA-N CC(=O)Oc1cc2O[C@H](c3cc(OC(=O)C)c(c(c3)OC(=O)C)OC(=O)C)[C@@H]([C@H](c2c(c1)OC(=O)C)c1c(OC(=O)C)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C54H50O26/c1-21(55)67-35-17-38(69-23(3)57)46-39(18-35)79-50(34-15-43(73-27(7)61)53(77-31(11)65)44(16-34)74-28(8)62)54(78-32(12)66)48(46)47-40(70-24(4)58)20-37(68-22(2)56)36-19-45(75-29(9)63)49(80-51(36)47)33-13-41(71-25(5)59)52(76-30(10)64)42(14- [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-8-[(2R,3R,4R)-3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate 1114.26 16175826 BXGC0032732 Chrysosplenol E C19H18O8 GNJVUACZJGJODM-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(OC)c(cc1O)OC InChI=1S/C19H18O8/c1-23-9-5-12(21)16-15(6-9)27-18(19(26-4)17(16)22)10-7-13(24-2)14(25-3)8-11(10)20/h5-8,20-21H,1-4H3 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxychromen-4-one 374.1 5315857 CHEMBL483843 BXGC0032733 n.a C21H20O12 QCMDBALWJYMZBK-YFFFRIPXSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O[C@@H]2OC[C@H]([C@H]([C@@H]2O)O)O)c(c(c1)O)O InChI=1S/C21H20O12/c1-30-20-17(28)14-9(23)4-8(22)5-12(14)32-19(20)7-2-10(24)15(26)13(3-7)33-21-18(29)16(27)11(25)6-31-21/h2-5,11,16,18,21-27,29H,6H2,1H3/t11-,16-,18+,21+/m1/s1 464.1 BXGC0032734 dibenzofuran C12H8O TXCDCPKCNAJMEE-UHFFFAOYSA-N c1ccc2c(c1)oc1c2cccc1 InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H dibenzofuran 168.06 568 1IT 50408362 CHEMBL277497 BXGC0032735 n.a C20H30O3 NMJUQUGTCLZQRB-AHCCWFRPSA-N C=C1C[C@@H](O)[C@H]2[C@]([C@H]1C/C=C/1\CCOC1=O)(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15-,16+,17+,20+/m0/s1 318.22 BXGC0032736 7-methoxyrosmanol C21H28O5 XNPVHIQPSAZTLC-NYUBLWNDSA-N CO[C@@H]1[C@H]2OC(=O)[C@]3([C@@H]2C(C)(C)CCC3)c2c1cc(C(C)C)c(c2O)O InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1 360.19 23243692 CHEMBL464376 BXGC0032737 cucurbitacin D C30H44O7 SRPHMISUTWFFKJ-NDIGCUPJSA-N O[C@@H]1CC2C(=CCC3[C@]2(C)C(=O)C[C@@]2([C@]3(C)C[C@@H](C2[C@@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17?,18-,19+,20?,23?,27-,28+,29-,30-/m1/s1 (2R,9S,13S,14R,16S)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione 516.31 17750993 BXGC0032738 Veronicoside C22H26O11 GOHHRVCULPSXEU-RWORTQBESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c23-8-12-14(25)15(26)16(27)21(30-12)32-20-13-11(6-7-29-20)17(18-22(13,9-24)33-18)31-19(28)10-4-2-1-3-5-10/h1-7,11-18,20-21,23-27H,8-9H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] benzoate 466.15 13848081 BXGC0032739 n.a C41H78O8 DCSNHDPBKWCHTF-LSHAJIDKSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H78O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35(40(46)47-2)48-41-39(45)38(44)37(43)36(34-42)49-41/h28-29,35-39,41-45H,3-27,30-34H2,1-2H3/b29-28+/t35-,36-,37+,38+,39-,41-/m1/s1 methyl (E,2R)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetratriacont-7-enoate 698.57 21575963 BXGC0032740 n.a C16H18O9 SGTCGCCQZOUMJJ-ZIRHEVKLSA-N OC[C@H]1O[C@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14-,15-,16+/m1/s1 354.1 BXGC0032741 (R)-mandelonitrile C8H7NO NNICRUQPODTGRU-QMMMGPOBSA-N O[C@H](c1ccccc1)C#N InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1 (2R)-2-hydroxy-2-phenylacetonitrile 133.05 9548674 MXN BXGC0032742 phillyrin C27H34O11 KFFCKOBAHMGTMW-LGQRSHAYSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 534.21 101712 BXGC0032743 11-O-Galloylbergenin C21H20O13 CDRRULDABVKKHU-YQBPHPIXSA-N COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]1OC2=O)O)O InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3/t11-,14-,16+,18+,19-/m1/s1 [(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trihydroxybenzoate 480.09 56680102 50349520 CHEMBL1808739 BXGC0032744 4-Hydroxybenzoic acid (1S,4aalpha,7aalpha)-1beta,3beta-dimethoxy-7alpha-hydroxy-7-methyloctahydrocyclopenta[c]pyran-5alpha-yl ester C18H24O7 GXUQZHWWGWBNPT-VPYMBIKWSA-N CO[C@@H]1O[C@H](OC)[C@H]2[C@@H](C1)[C@H](OC(=O)c1ccc(cc1)O)C[C@]2(C)O InChI=1S/C18H24O7/c1-18(21)9-13(24-16(20)10-4-6-11(19)7-5-10)12-8-14(22-2)25-17(23-3)15(12)18/h4-7,12-15,17,19,21H,8-9H2,1-3H3/t12-,13+,14+,15+,17-,18-/m0/s1 [(1S,3R,4aR,5R,7S,7aS)-7-hydroxy-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate 352.15 11405465 BXGC0032745 n.a C35H64O8 XMQFCBWDPMJOOL-YKITZAAKSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@](OC1=O)(C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-21-30(38)32-23-24-33(42-32)31(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-27-26-35(2,41)43-34(27)40/h26,28-33,36-39,41H,3-25H2,1-2H3/t28-,29-,30+,31-,32+,33-,35-/m1/s1 612.46 BXGC0032746 lacto-N-neotetraose C26H45NO21 AXQLFFDZXPOFPO-FSGZUBPKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N=C(O)C)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19 N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 707.25 440993 BXGC0032747 pyrido(2,3-d)pyrimidine C7H5N3 UDJFFSGCRRMVFH-UHFFFAOYSA-N c1cnc2c(c1)cncn2 InChI=1S/C7H5N3/c1-2-6-4-8-5-10-7(6)9-3-1/h1-5H pyrido[2,3-d]pyrimidine 131.05 582898 BXGC0032748 n.a C15H19NO PSAKYIJFKFCZFO-HULFFUFUSA-N C#CC#CCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17)/b10-9+,12-11+ (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide 229.15 5373537 BXGC0032749 Z-11-Pentadecenol C15H30O ANWGEPOASAJNOG-PLNGDYQASA-N OCCCCCCCCCC/C=C\CCC InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h4-5,16H,2-3,6-15H2,1H3/b5-4- (Z)-pentadec-11-en-1-ol 226.23 5364635 BXGC0032750 Pentadecyl acrylate C18H34O2 GOZDOXXUTWHSKU-UHFFFAOYSA-N CCCCCCCCCCCCCCCOC(=O)C=C InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)4-2/h4H,2-3,5-17H2,1H3 pentadecyl prop-2-enoate 282.26 543579 BXGC0032751 n.a C18H23NO3 FAVQBNOCBRPIRV-KSSFIOAISA-N CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCc1c3cc(O)c(c1)OC InChI=1S/C18H23NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-17(22-2)16(20)10-15(12)18(13,19)11-14/h3,9-10,14,20H,4-8,11H2,1-2H3/t14-,18-/m0/s1 301.17 BXGC0032752 fustin C15H12O6 FNUPUYFWZXZMIE-UHFFFAOYSA-N Oc1ccc2c(c1)OC(C(C2=O)O)c1ccc(c(c1)O)O InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 246330 CHEMBL508731 BXGC0032753 Selaginellin D C36H28O5 OTBCTHSGTKXCDG-UHFFFAOYSA-N CCOc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1c(ccc(c1C#Cc1ccc(cc1)O)CO)c1ccc(cc1)O InChI=1S/C36H28O5/c1-2-41-32-19-10-27(11-20-32)35(26-8-17-31(40)18-9-26)36-33(25-6-15-30(39)16-7-25)22-12-28(23-37)34(36)21-5-24-3-13-29(38)14-4-24/h3-4,6-20,22,37-39H,2,23H2,1H3 4-[(4-ethoxyphenyl)-[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]methylidene]cyclohexa-2,5-dien-1-one 540.19 46885678 CHEMBL1090671 BXGC0032754 Ginsenoside Re C48H82O18 PWAOOJDMFUQOKB-ACACRENUSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecah 946.55 44592919 BXGC0032755 N(delta)-acetylornithine C7H14N2O3 SRXKAYJJGAAOBP-LURJTMIESA-N CC(=NCCC[C@@H](C(=O)O)N)O InChI=1S/C7H14N2O3/c1-5(10)9-4-2-3-6(8)7(11)12/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 (2S)-5-acetamido-2-azaniumylpentanoate 174.1 193343 BXGC0032756 5-hydroxy-6-methoxyonychine C14H11NO3 ZHJQMWOBQVMZLS-UHFFFAOYSA-N COc1ccc2c(c1O)c1nccc(c1C2=O)C InChI=1S/C14H11NO3/c1-7-5-6-15-12-10(7)13(16)8-3-4-9(18-2)14(17)11(8)12/h3-6,17H,1-2H3 241.07 183441 CHEMBL487389 BXGC0032757 7-hydroxy hedychenone C20H26O3 JPMIIVCZMUYZRA-MMZWZMGNSA-N CC1=C(O)C(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C InChI=1S/C20H26O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h6-8,11-12,15,18,21H,5,9-10H2,1-4H3/b7-6+/t15-,18-,20+/m0/s1 (4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-2-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one 314.19 12189408 CHEMBL466121 BXGC0032758 alpha-Cyclocostunolide C15H20O2 UHODXTMZSDNATP-CDKPOMLUSA-N CC1=CCC[C@]2(C1C1OC(=O)C(=C)C1CC2)C InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,11-13H,2,4,6-8H2,1,3H3/t11?,12?,13?,15-/m1/s1 (5aR)-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 232.15 5316245 BXGC0032759 Ziyu glycoside I C41H66O13 WCHBFWOEFOZHMK-HEZWHGFSSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@@]([C@H]3C3=CCC4[C@@](C3(CC2)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,20,22-34,42-48,50H,9-19H2,1-7H3/t20?,22-,23-,24?,25?,26+,2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,6bR,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 766.45 6324831 BXGC0032760 n.a C20H22O8 VRXCSRLJRVQFIM-IZXOFTTASA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-14-8-5-12(15(23)9-14)4-1-11-2-6-13(22)7-3-11/h1-9,16-26H,10H2/b4-1+/t16-,17-,18+,19-,20-/m1/s1 390.13 BXGC0032761 n.a C19H26O3 ZAPRMARLSZLHMW-HNAYVOBHSA-N CCC1=C(C)C(=O)[C@@]2(C(=O)O1)CCC=C([C@@H]2CC=C(C)C)C InChI=1S/C19H26O3/c1-6-16-14(5)17(20)19(18(21)22-16)11-7-8-13(4)15(19)10-9-12(2)3/h8-9,15H,6-7,10-11H2,1-5H3/t15-,19+/m0/s1 302.19 BXGC0032762 Crocusatin H C12H20O4 FSOYBCXXCQPHMB-IUCAKERBSA-N O[C@H]1CC(=C(C(C1)(C)C)[C@H](CC(=O)O)O)C InChI=1S/C12H20O4/c1-7-4-8(13)6-12(2,3)11(7)9(14)5-10(15)16/h8-9,13-14H,4-6H2,1-3H3,(H,15,16)/t8-,9-/m0/s1 (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid 228.14 637013 50260194 CHEMBL451014 BXGC0032763 Plumerubroside C24H30O12 IBKHAIJVZGYPDV-MTGIANMYSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C[C@H](O)[C@H](O3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O12/c1-31-11-6-14-12(15(7-11)35-24-22(30)21(29)20(28)18(9-25)36-24)8-13(26)23(34-14)10-4-16(32-2)19(27)17(5-10)33-3/h4-7,13,18,20-30H,8-9H2,1-3H3/t13-,18+,20+,21-,22+,23+,24+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 510.17 14757896 BXGC0032764 n.a C15H10N2O3 SBLVOIXJMMAFJZ-UHFFFAOYSA-N COc1cc2n3c(=O)ccc4c3c(c2cc1O)ccn4 InChI=1S/C15H10N2O3/c1-20-13-7-11-9(6-12(13)18)8-4-5-16-10-2-3-14(19)17(11)15(8)10/h2-7,18H,1H3 266.07 70649326 BXGC0032765 naringin C27H32O14 DFPMSGMNTNDNHN-NPDMSNFISA-N OCC1OC(Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10?,16-,18?,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1 (2S)-7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 580.18 5351463 CHEMBL1970019 BXGC0032766 1246926-08-8 C27H30O7 OAZONEZZBRWOEP-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1cc(CC=C(C)C)c(c(c1)CC=C(C)C)O)OC InChI=1S/C27H30O7/c1-14(2)7-9-16-11-18(12-17(22(16)29)10-8-15(3)4)25-27(33-6)24(31)21-20(34-25)13-19(28)26(32-5)23(21)30/h7-8,11-13,28-30H,9-10H2,1-6H3 5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3,6-dimethoxychromen-4-one 466.2 52936206 CHEMBL2037156 BXGC0032767 1alpha-Acetoxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran C38H40O9 QTPHDTVGYOCDOQ-IYCMWTAVSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C InChI=1S/C38H40O9/c1-24-20-21-30(44-25(2)39)37(23-43-33(40)26-14-8-5-9-15-26)31(45-34(41)27-16-10-6-11-17-27)22-29-32(38(24,37)47-36(29,3)4)46-35(42)28-18-12-7-13-19-28/h5-19,24,29-32H,20-23H2,1-4H3/t24-,29-,30+,31+,32-,37+,38-/m1/s1 640.27 16109786 CHEMBL221787 BXGC0032768 n.a C10H15NO3 CEIZFXOZIQNICU-XRGYYRRGSA-N CC[C@H]([C@@H]1N=C(C(=C1O)C(=O)C)O)C InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8+/m1/s1 (2S)-4-acetyl-2-[(2R)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one 197.11 54711000 CHEMBL2009015 BXGC0032769 Dehydrobrusatol C26H30O11 FVPJJJBZBYEPPP-IRPUDBTHSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)O)C InChI=1S/C26H30O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,8,14,17-21,27,30-31H,7,9H2,1-5H3/t14-,17-,18-,19-,20-,21+,24+,25-,26+/m1/s1 518.18 59087297 CHEMBL2037040 BXGC0032770 n.a C21H22O6 CTUJEHJOZXGIIE-WOJBJXKFSA-N COc1cc(O)c(c2c1C(=O)[C@@H](O)[C@H](O2)c1ccc(cc1)O)CC=C(C)C InChI=1S/C21H22O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,19-20,22-23,25H,9H2,1-3H3/t19-,20-/m1/s1 370.14 BXGC0032771 n.a C18H29NO2 HSFPMLIZJAVYHM-GTDPEVRFSA-N CC/C=C\C/C=C\CC/C=C/C=C/C(=NCC(O)(C)C)O InChI=1S/C18H29NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h5-6,8-9,12-15,21H,4,7,10-11,16H2,1-3H3,(H,19,20)/b6-5-,9-8-,13-12+,15-14+ (2E,4E,8Z,11Z)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,11-tetraenamide 291.22 14135319 CHEMBL469922 BXGC0032772 n.a C30H48O4 MDZKJHQSJHYOHJ-ZLHFCYBISA-N O[C@H]1C[C@@]2(C)[C@@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,23-,27-,28+,29+,30-/m0/s1 472.36 BXGC0032773 Songoramine C22H29NO3 YSSPOBAEOOLGAT-PBOKDDPUSA-N CCN1C2C3CC4C2(C2OC1[C@]4(C)CC2)C1C23CC(C(=C)[C@H]2O)C(=O)C1 InChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11?,12?,14?,15?,16?,17?,18-,19?,20-,21?,22?/m1/s1 355.21 5321389 BXGC0032774 n.a C21H32O5 CKQLGVTXGIJASM-YYSPPHIWSA-N C/C=C/CCCCC/C=C/C=C\C(=O)OC[C@@H](OC(=O)C=C(C)C)CO InChI=1S/C21H32O5/c1-4-5-6-7-8-9-10-11-12-13-14-20(23)25-17-19(16-22)26-21(24)15-18(2)3/h4-5,11-15,19,22H,6-10,16-17H2,1-3H3/b5-4+,12-11+,14-13-/t19-/m0/s1 [(2S)-3-hydroxy-2-(3-methylbut-2-enoyloxy)propyl] (2Z,4E,11E)-trideca-2,4,11-trienoate 364.22 14131980 BXGC0032775 Hydroxyhopane C30H52O PNJBOAVCVAVRGR-KSSFRSRDSA-N C[C@]12CCC([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C(O)(C)C InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20?,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1 2-[(3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-ol 428.4 397488 BXGC0032776 .alpha.-Selinene C15H24 OZQAPQSEYFAMCY-LWEDLAQUSA-N CC1=CCC[C@@]2(C1C[C@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14?,15-/m0/s1 (3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene 204.19 6432455 BXGC0032777 Viridiflorene C15H24 WGTRJVCFDUCKCM-FMKGYKFTSA-N C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 (1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene 204.19 10910653 BXGC0032778 Maltose C12H22O11 GUBGYTABKSRVRQ-QUYVBRFLSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 6255 N9S CHEMBL1908365 BXGC0032779 cholic acid C24H38O5 ZAAHGDDRPFMNOB-FJUHTNLGSA-N O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2/C(=C/CC(=O)O)/C)C)O)C InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h4,14-20,22,25-27H,5-12H2,1-3H3,(H,28,29)/b13-4+/t14-,15+,16+,17-,18-,19+,20-,22-,23-,24+/m0/s1 (E)-4-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-3-enoic acid 406.27 56587937 BXGC0032780 Lophanic acid C20H32O3 BUPPRASFVFZARE-DBVUQKKJSA-N CC([C@@]1(O)CCC2=C(C1)CC[C@@H]1[C@@]2(CCCC1(C)C)C(=O)O)C InChI=1S/C20H32O3/c1-13(2)19(23)11-8-15-14(12-19)6-7-16-18(3,4)9-5-10-20(15,16)17(21)22/h13,16,23H,5-12H2,1-4H3,(H,21,22)/t16-,19+,20-/m0/s1 (4aR,7R,10aS)-7-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-4a-carboxylic acid 320.24 101787485 BXGC0032781 Cimicifugic acid I C22H22O12 OGOVVRHSMHRFIK-MYEWIJLCSA-N COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(c(c2)O)O)O)C(=O)O)cc(c1O)OC InChI=1S/C22H22O12/c1-32-15-8-11(9-16(33-2)18(15)26)4-6-17(25)34-19(20(27)28)22(31,21(29)30)10-12-3-5-13(23)14(24)7-12/h3-9,19,23-24,26,31H,10H2,1-2H3,(H,27,28)(H,29,30)/b6-4+/t19-,22-/m1/s1 (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid 478.11 46209910 CHEMBL1094269 BXGC0032782 n.a C18H32O16 HQFMTRMPFIZQJF-ZTLPJMBZSA-N OC[C@@H]1O[C@]([C@@H]([C@H]1O)O)(CO)OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7+,8+,9+,10-,11+,12-,13+,14+,15-,16+,17-,18-/m0/s1 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 504.17 101691507 BXGC0032783 n.a C12H20 TZNXGARVNMCICB-VHSXEESVSA-N C=C1[C@@H]2CC[C@H](C1(C)C)C2(C)C InChI=1S/C12H20/c1-8-9-6-7-10(11(8,2)3)12(9,4)5/h9-10H,1,6-7H2,2-5H3/t9-,10+/m0/s1 164.16 BXGC0032784 Codamine C20H25NO4 OKORHWXYDBSYNO-INIZCTEOSA-N COc1cc2CCN([C@H](c2cc1O)Cc1ccc(c(c1)OC)OC)C InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1 (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 343.18 20056510 CHEMBL251624 BXGC0032785 1,2-dihydrostilbene C14H14 QWUWMCYKGHVNAV-UHFFFAOYSA-N c1ccc(cc1)CCc1ccccc1 InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2 2-phenylethylbenzene 182.11 7647 CHEMBL440895 BXGC0032786 Isobungeanool C18H29NO2 HSFPMLIZJAVYHM-OQNBVUPXSA-N CC/C=C/C/C=C/CC/C=C/C=C/C(=NCC(O)(C)C)O InChI=1S/C18H29NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h5-6,8-9,12-15,21H,4,7,10-11,16H2,1-3H3,(H,19,20)/b6-5+,9-8+,13-12+,15-14+ (2E,4E,8E,11E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,11-tetraenamide 291.22 14135318 BXGC0032787 2-METHYLBENZOFURAN C9H8O GBGPVUAOTCNZPT-UHFFFAOYSA-N Cc1cc2c(o1)cccc2 InChI=1S/C9H8O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3 2-methyl-1-benzofuran 132.06 20263 BXGC0032788 2,3'-di-hydroxy-4',5'-dimethoxybibenzyl C16H18O4 UKTGWJQYLXXLOG-UHFFFAOYSA-N COc1c(O)cc(cc1OC)CCc1ccccc1O InChI=1S/C16H18O4/c1-19-15-10-11(9-14(18)16(15)20-2)7-8-12-5-3-4-6-13(12)17/h3-6,9-10,17-18H,7-8H2,1-2H3 5-[2-(2-hydroxyphenyl)ethyl]-2,3-dimethoxyphenol 274.12 10754781 246491 CHEMBL3745964 BXGC0032789 1,2-epoxy-4-vinylcyclohexane C8H12O SLJFKNONPLNAPF-UHFFFAOYSA-N C=CC1CCC2C(C1)O2 InChI=1S/C8H12O/c1-2-6-3-4-7-8(5-6)9-7/h2,6-8H,1,3-5H2 4-ethenyl-7-oxabicyclo[4.1.0]heptane 124.09 7832 BXGC0032790 n.a C20H34O2 MJHWZTRFACWHTA-DMWSDFQYSA-N OC/C=C(\CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)CO)/C InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10-/t17-,18+,19-,20+/m0/s1 306.26 BXGC0032791 tetracenomycin D3 C19H12O6 RZKZJERAFMFNMF-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(cc2C)O InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3 336.06 443788 CHEMBL2289227 BXGC0032792 (2S)-2alpha-(4-Hydroxyphenyl)-7-hydroxy-8-prenyl-3,4-dihydro-2H-1-benzopyran C20H22O3 LMDXLPTZCSMMDJ-IBGZPJMESA-N CC(=CCc1c(O)ccc2c1O[C@@H](CC2)c1ccc(cc1)O)C InChI=1S/C20H22O3/c1-13(2)3-10-17-18(22)11-6-15-7-12-19(23-20(15)17)14-4-8-16(21)9-5-14/h3-6,8-9,11,19,21-22H,7,10,12H2,1-2H3/t19-/m0/s1 (2S)-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol 310.16 57402293 CHEMBL1951405 BXGC0032793 n.a C19H17NO4 RSIOHXJKTPYYMI-UHFFFAOYSA-N COC(=O)c1cc(O)c2c(c1)c1c([nH]2)ccc2c1C=CC(O2)(C)C InChI=1S/C19H17NO4/c1-19(2)7-6-11-15(24-19)5-4-13-16(11)12-8-10(18(22)23-3)9-14(21)17(12)20-13/h4-9,20-21H,1-3H3 methyl 8-hydroxy-3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carboxylate 323.12 71623859 BXGC0032794 rhodomyrtone C26H34O6 TYDBFNAOFZIICW-CQSZACIVSA-N CC(C[C@@H]1c2c(cc(c(c2O)C(=O)CC(C)C)O)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C)C InChI=1S/C26H34O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3/t14-/m1/s1 (9R)-6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione 442.24 12050020 CHEMBL4101406 BXGC0032795 n.a C33H50O8 CPDZEWXZPRHIGS-ZGXZVTMDSA-N CO[C@H]1O[C@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@@H](C(O)(C)C)O InChI=1S/C33H50O8/c1-17(34)40-25-15-23-29(2,3)24(36)12-13-31(23,6)26-20(35)16-32(7)19(10-11-22(32)33(25,26)8)18-14-21(41-28(18)39-9)27(37)30(4,5)38/h11-13,18-21,23,25-28,35,37-38H,10,14-16H2,1-9H3/t18-,19-,20+,21+,23-,25+,26+,27-,28-,31-,32-,33+/m0/s1 [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 574.35 71544782 BXGC0032796 Lamprolobine C15H24N2O2 IFGFYNRAHYENJQ-CHWSQXEVSA-N O=C1CCCC(=O)N1C[C@H]1CCCN2[C@@H]1CCCC2 InChI=1S/C15H24N2O2/c18-14-7-3-8-15(19)17(14)11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/t12-,13-/m1/s1 1-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]piperidine-2,6-dione 264.18 87752 BXGC0032797 n.a C13H12O7 QVPHNABUSKBIMG-QLCVYAKKSA-N OC(=O)C[C@H](C(=O)O)OC(=O)/C=C/c1ccc(cc1)O InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6,10,14H,7H2,(H,15,16)(H,18,19)/b6-3+/t10-/m1/s1 (2R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid 280.06 BXGC0032798 Shikonin C16H16O5 NEZONWMXZKDMKF-SNVBAGLBSA-N CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione 288.1 479503 CHEMBL9470 BXGC0032799 8-geranylumbelliferone C19H22O3 QPMKRRUDQIKGNH-VGOFMYFVSA-N C/C(=C\Cc1c(O)ccc2c1oc(=O)cc2)/CCC=C(C)C InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-10-16-17(20)11-8-15-9-12-18(21)22-19(15)16/h5,7-9,11-12,20H,4,6,10H2,1-3H3/b14-7+ 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one 298.16 71694409 BXGC0032800 Eustifoline C C23H27NO MFGOZKCFDYMVEK-LZYBPNLTSA-N C/C(=C\Cc1c(O)ccc2c1c1cc(C)ccc1[nH]2)/CCC=C(C)C InChI=1S/C23H27NO/c1-15(2)6-5-7-16(3)8-10-18-22(25)13-12-21-23(18)19-14-17(4)9-11-20(19)24-21/h6,8-9,11-14,24-25H,5,7,10H2,1-4H3/b16-8+ 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methyl-9H-carbazol-3-ol 333.21 14635307 CHEMBL2323765 BXGC0032801 (E)-(E)-3-(4-Hydroxy-3-Methoxyphenyl)Allyl 3-(4-Hydroxy-3-Methoxyphenyl)Acrylate C20H20O6 PGLIMMMHQDNVRS-YZQQHVNFSA-N COc1cc(/C=C/COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+ [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 356.13 6441913 50185689 CHEMBL3823769 BXGC0032802 Methyl Oleanolate C31H50O3 BTXWOKJOAGWCSN-JBYJGCOVSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1 methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 470.38 92900 50242287 CHEMBL487412 BXGC0032803 Methyl 10-Formyl-3,9-Dihydroxy-1,4,7-Trimethyl-6-Oxobenzo[B][1,4]Benzodioxepine-2-Carboxylate C19H16O8 HTAATVDZOHXHBE-UHFFFAOYSA-N COC(=O)c1c(C)c2Oc3c(C(=O)Oc2c(c1O)C)c(C)cc(c3C=O)O InChI=1S/C19H16O8/c1-7-5-11(21)10(6-20)17-12(7)19(24)27-16-9(3)14(22)13(18(23)25-4)8(2)15(16)26-17/h5-6,21-22H,1-4H3 methyl 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate 372.08 5379546 CHEMBL177021 BXGC0032804 8,9-Dehydrothymol isobutyrate C14H18O2 BSAPRZRKFYAPEB-UHFFFAOYSA-N O=C(C(C)C)Oc1cc(C)ccc1C(=C)C InChI=1S/C14H18O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-8,10H,1H2,2-5H3 (5-methyl-2-prop-1-en-2-ylphenyl) 2-methylpropanoate 218.13 11356419 BXGC0032805 Derrone C20H16O5 ZSYPWSSGRVZENH-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one 336.1 14704457 CHEMBL393223 BXGC0032806 2-hexenyl-beta-glucopyranoside C12H22O6 GZDNGWOBFHUEOM-BLYUPUKHSA-N CCC/C=C/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h4-5,8-16H,2-3,6-7H2,1H3/b5-4+/t8-,9-,10+,11-,12-/m1/s1 (2R,3R,4S,5S,6R)-2-[(E)-hex-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 262.14 6450053 BXGC0032807 n.a C22H32O6 SXYHKZWKVKKTTI-UNZHOANCSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1OC(=O)C)C(=C)C3=O)O)C InChI=1S/C22H32O6/c1-11-17-13(25)8-15-21(4)7-5-6-20(3,10-23)14(21)9-16(26)22(15,18(11)27)19(17)28-12(2)24/h13-17,19,23,25-26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,19+,20+,21+,22-/m0/s1 392.22 90670208 CHEMBL3233964 BXGC0032808 cathinone C9H11NO PUAQLLVFLMYYJJ-ZETCQYMHSA-N C[C@@H](C(=O)c1ccccc1)N InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1 (2S)-2-amino-1-phenylpropan-1-one 149.08 62258 CHEMBL2104047 BXGC0032809 (13R)-1alpha,11alpha-Bis(benzoyloxy)-2alpha,6beta,8-trihydroxy-3alpha,7alpha-diacetoxypimara-15-ene-14-one C38H44O12 CYRMZKDAMYRFBO-UAQNBVKUSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C)O InChI=1S/C38H44O12/c1-8-36(6)19-24(49-32(43)22-15-11-9-12-16-22)27-37(7)28(25(41)31(48-21(3)40)38(27,46)34(36)45)35(4,5)29(47-20(2)39)26(42)30(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26+,27-,28+,29-,30+,31-,36+,37-,38- [(2R,4R,4aS,4bS,5R,6S,7S,8aS,9S,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,9,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 10930480 BXGC0032810 n.a C21H30O5 OREKSZUASHFFQA-DNJKFYBTSA-N CO[C@H]1OC(=O)C(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24)/t15-,16+,17-,20+,21-/m0/s1 (1S,4aR,5S,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 362.21 93476678 BXGC0032811 oscillaginin B C29H48N4O8 FAFNVISAZDFOJC-RYWAYVEBSA-N CCCCCCC[C@H]([C@@H](C(=N[C@H](C(=O)N([C@H](C(=N[C@H](C(=O)O)CCc1ccc(cc1)O)O)C(C)C)C)CO)O)O)N InChI=1S/C29H48N4O8/c1-5-6-7-8-9-10-21(30)25(36)27(38)32-23(17-34)28(39)33(4)24(18(2)3)26(37)31-22(29(40)41)16-13-19-11-14-20(35)15-12-19/h11-12,14-15,18,21-25,34-36H,5-10,13,16-17,30H2,1-4H3,(H,31,37)(H,32,38)(H,40,41)/t21-,22+,23+,24+,25+/m1/s1 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-methylbutanoyl]amino]-4-(4-hydroxyphenyl)butanoic acid 580.35 44825956 BXGC0032812 Neoclovene C15H24 ZCJQJJWNFDNQGZ-UHFFFAOYSA-N CC1=CCCC2(C31CCC2C(C3)(C)C)C InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3 204.19 605073 BXGC0032813 2,4-Dimethylimidazole C5H8N2 LLPKQRMDOFYSGZ-UHFFFAOYSA-N Cc1ncc([nH]1)C InChI=1S/C5H8N2/c1-4-3-6-5(2)7-4/h3H,1-2H3,(H,6,7) 2,5-dimethyl-1H-imidazole 96.07 70259 BXGC0032814 miliacin C31H54O DJAQOVIJPZOTCG-LWFXAFMDSA-N CO[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C)C)C InChI=1S/C31H54O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h21-25H,10-20H2,1-9H3/t21-,22?,23?,24-,25+,28-,29+,30-,31-/m1/s1 (3S,6aR,6aR,6bR,8aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene 442.42 165380 BXGC0032815 Pratioside A C45H72O19 HXYJUHLEFBPRHW-ZKXDQRRYSA-N OC[C@H]1O[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C2CC[C@]3(C(=CCC4C3CC[C@]3(C4C[C@H]4C3(O)[C@H](C)C3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H72O19/c1-19-7-12-43(58-18-19)20(2)44(57)29(63-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,44)4)45(64-40-37(56)34(53)31(50)27(16-47)60-40)38(35(54)32(51)28(17-48)62-45)61-39-36(55)33(52)30(49)26(15-46)59-39/h5,19-20,22-40,46-57H,6-1 916.47 44152530 BXGC0032816 n.a C27H44O3 ANPHLQXCHVRCDX-RWWNDWOOSA-N OC[C@H](CCC(=O)[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3/t17-,18+,20-,21-,22+,23-,24-,26-,27+/m0/s1 416.33 BXGC0032817 Orbiculin H C29H34O11 MSYVANBPYSRLJX-QFRBWOKISA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccco3)[C@]3([C@@]([C@H]1OC(=O)c1ccco1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C InChI=1S/C29H34O11/c1-15-11-12-20(36-16(2)30)28(6)24(39-26(33)19-10-8-14-35-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-7-13-34-18/h7-10,13-15,20-24H,11-12H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1 558.21 10984540 CHEMBL509844 BXGC0032818 Benzyl 6-O-(2-O-(4-hydroxy-cis-cinnamoyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C28H34O12 ZAROMCHBMXTZEN-MHKFSQCBSA-N O=C(O[C@H]1[C@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)C)/C=C\c1ccc(cc1)O InChI=1S/C28H34O12/c1-15-21(31)24(34)26(40-20(30)12-9-16-7-10-18(29)11-8-16)28(38-15)37-14-19-22(32)23(33)25(35)27(39-19)36-13-17-5-3-2-4-6-17/h2-12,15,19,21-29,31-35H,13-14H2,1H3/b12-9-/t15-,19+,21-,22+,23-,24+,25+,26+,27+,28+/m0/s1 [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 562.21 71578498 CHEMBL2336747 BXGC0032819 n.a C31H50O4 BRZWXKGDPAZBLF-BENDGNJFSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)C)C InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22-,23+,24+,25+,28+,29-,30-,31+/m1/s1 486.37 BXGC0032820 n.a C52H78N10O14 UEVIIAJOLZZKQH-PFARYBADSA-M CCCC(=N[C@H](C(=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)[O-])N=C(O)[C@H](CC(=N)O)N=C(O)CN=C([C@@H](N=C(CC(=O)[C@@H](N=C([C@H]2N(C1=O)C[C@H](C2)C)O)CC(C)C)O)CC(C)C)O)O)C(C)C)O InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h 1065.56 BXGC0032821 Saligcinnamide C33H50N2O QRUDUXILSDZJOY-URJXLLGMSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C(=O)/C=C/c1ccccc1)C)C)C InChI=1S/C33H50N2O/c1-23(34(4)5)28-15-16-29-27-14-13-25-22-26(18-20-32(25,2)30(27)19-21-33(28,29)3)35(6)31(36)17-12-24-10-8-7-9-11-24/h7-12,17,23,25-30H,13-16,18-22H2,1-6H3/b17-12+/t23-,25-,26-,27-,28+,29-,30-,32-,33+/m0/s1 (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylprop-2-enamide 490.39 10255032 50135159 CHEMBL409854 BXGC0032822 ixorapeptide I C30H32N2O5 MOTXJERIRYLGLC-SVBPBHIXSA-N COC(=O)[C@@H](N=C([C@H](C(C)C)N=C(OCC1c2ccccc2c2c1cccc2)O)O)Cc1ccccc1 InChI=1S/C30H32N2O5/c1-19(2)27(28(33)31-26(29(34)36-3)17-20-11-5-4-6-12-20)32-30(35)37-18-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,19,25-27H,17-18H2,1-3H3,(H,31,33)(H,32,35)/t26-,27-/m0/s1 methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate 500.23 15484640 CHEMBL1288061 BXGC0032823 Periplocoside L C28H46O7 YYZQPDQBCGZPBO-NFFIUYLKSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@]3(O)[C@@H](O)C)C)C2)C)O[C@@H]([C@@H]1O)C InChI=1S/C28H46O7/c1-15-22(30)24(33-5)23(31)25(34-15)35-18-8-11-26(3)17(14-18)6-7-19-20(26)9-12-27(4)21(19)10-13-28(27,32)16(2)29/h6,15-16,18-25,29-32H,7-14H2,1-5H3/t15-,16+,18+,19-,20+,21+,22+,23-,24+,25+,26+,27+,28+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol 494.32 15608621 BXGC0032824 Kampferol 3-glucoside 7-rhamnoside C27H30O15 JYXSWDCPHRTYGU-RVCYDTIBSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 594.16 21606527 50359314 CHEMBL1929193 BXGC0032825 Phillyrin C27H34O11 KFFCKOBAHMGTMW-GBRPDIMTSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25+,26-,27+/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6R,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 534.21 44584288 CHEMBL462767 BXGC0032826 Cajaflavanone C25H26O5 TXWYWZHIUMRYOS-FQEVSTJZSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)C InChI=1S/C25H26O5/c1-14(2)5-10-17-22(28)21-19(27)13-20(15-6-8-16(26)9-7-15)29-24(21)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,20,26,28H,10,13H2,1-4H3/t20-/m0/s1 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one 406.18 15224381 CHEMBL557692 BXGC0032827 3-Hydroxylup-20(29)-En-28-Amide C30H49NO2 MUWODHNJOGREGP-FZFNOLFKSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=N)O InChI=1S/C30H49NO2/c1-18(2)19-10-15-30(25(31)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,28)7/h19-24,32H,1,8-17H2,2-7H3,(H2,31,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide 455.38 10161414 50303470 CHEMBL583224 BXGC0032828 n.a C60H74O34 VNQMKDAIXQEVQA-ZXYMQOCZSA-N OC[C@@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C\c1ccc(cc1)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)OC(=O InChI=1S/C60H74O34/c1-26(64)81-23-37-50(89-56-47(76)44(73)41(70)34(20-61)84-56)46(75)49(78)58(86-37)90-52-51(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)45(74)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31 1338.41 BXGC0032829 Pipercallosidine C18H25NO3 PWLZXPUSJOUTMB-SOFGYWHQSA-N CC(CN=C(/C=C/CCCCc1ccc2c(c1)OCO2)O)C InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20)/b8-6+ (E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide 303.18 5372065 CHEMBL226637 BXGC0032830 n-hexyl beta-D-glucopyranoside C12H24O6 JVAZJLFFSJARQM-RMPHRYRLSA-N CCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1 (2R,3R,4S,5S,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol 264.16 181215 JZR BXGC0032831 n.a C54H82O19 VUVPXXMCGKWUBI-KCPOYJOOSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C54H82O19/c1-27-45(58)37(63-8)24-43(65-27)71-47-29(3)67-42(23-36(47)57)73-48-30(4)68-44(25-38(48)64-9)72-46-28(2)66-41(22-35(46)56)69-34-16-17-50(6)33(21-34)15-18-53(61)39(50)26-40(70-49(59)32-13-11-10-12-14-32)51(7)52(60,31(5)55)19-20-54(51,53)6 [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl 1034.55 101841590 BXGC0032832 n.a C19H30O5 SFBRLVAQWINOPI-MPWNVZICSA-N C/C(=C\[C@@H](C/C(=C/COC(=O)C)/COC(=O)C)O)/CCC=C(C)C InChI=1S/C19H30O5/c1-14(2)7-6-8-15(3)11-19(22)12-18(13-24-17(5)21)9-10-23-16(4)20/h7,9,11,19,22H,6,8,10,12-13H2,1-5H3/b15-11+,18-9-/t19-/m0/s1 338.21 BXGC0032833 Neolinustatin C17H29NO11 WOSYVGNDRYBQCQ-NYELFRQYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)(CC)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17?/m1/s1 2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile 423.17 5320101 BXGC0032834 2-[4-[(2R)-2-Hydroxy-3-(Propan-2-Ylamino)Propoxy]Phenyl]Acetamide C14H22N2O3 METKIMKYRPQLGS-GFCCVEGCSA-N O[C@@H](COc1ccc(cc1)CC(=N)O)CNC(C)C InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 2-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide 266.16 180559 DB06987 2TN CHEMBL1230004 BXGC0032835 Glomeratose A C24H34O15 PQHNJDATPYXLIX-JKCNAQEDSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(28)37-22-18(30)15(9-26)38-24(22,10-27)39-23-20(32)19(31)17(29)14(8-25)36-23/h4-7,14-15,17-20,22-23,25-27,29-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24+/m1/s1 [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate 562.19 11972358 BXGC0032836 2-isobutylidene cyclohexanone C10H16O WVANVZNUDWLCTQ-UHFFFAOYSA-N CC(C=C1CCCCC1=O)C InChI=1S/C10H16O/c1-8(2)7-9-5-3-4-6-10(9)11/h7-8H,3-6H2,1-2H3 2-(2-methylpropylidene)cyclohexan-1-one 152.12 548881 BXGC0032837 Parisaponin I C50H82O22 FAFUWLJMHOPRJO-WASAKHJBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3[C@H](C)C(O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@@H](C1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C50H82O22/c1-20(19-64-44-39(60)37(58)34(55)29(16-51)67-44)8-13-50(63)21(2)32-28(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(71-45-40(61)36(57)33(54)22(3)65-45)41(62)42(31(18-53)69-47)70-46-38(59)35(56)30(17-52)68-46/h 1034.53 46877361 CHEMBL611117 BXGC0032838 alpha-bulnesene C15H24 YHAJBLWYOIUHHM-GUTXKFCHSA-N CC(=C)[C@@H]1CCC(=C2[C@@H](C1)[C@@H](C)CC2)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1 (3S,3aS,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene 204.19 94275 BXGC0032839 n.a C21H34O4 NHJGQJUKSFZOKQ-ZPMRJRROSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@@H]1CCC(=C)[C@@H]2CC[C@@]1(C)O[C@@H]1CO)C InChI=1S/C21H34O4/c1-14-7-8-16-19(2,10-6-11-20(16,3)18(23)24-5)15(14)9-12-21(4)17(13-22)25-21/h15-17,22H,1,6-13H2,2-5H3/t15-,16-,17+,19+,20-,21+/m0/s1 350.25 BXGC0032840 quadrangularic acid L C30H50O6 WWIHQMXKPHUIKR-HYVKQYARSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)CC[C@H](C(O)(C)C)O InChI=1S/C30H50O6/c1-17(7-10-21(31)25(2,3)36)18-11-12-27(5)19-8-9-20-28(6,24(34)35)22(32)15-23(33)30(20)16-29(19,30)14-13-26(18,27)4/h17-23,31-33,36H,7-16H2,1-6H3,(H,34,35)/t17-,18-,19+,20+,21-,22+,23+,26-,27+,28+,29+,30-/m1/s1 506.36 10673183 CHEMBL473039 BXGC0032841 1N-[14-[1-Dimethylamino-(1S)-Ethyl]-4-Hydroxy-2,15-Dimethyl-(1S,2R,4R,5R,10S,11S,15S)-Tetracyclo[8.7.0.02,7.011,15]Heptadeca-6,13-Dien-5-Yl]-2-Methyl-(E)-2-Butenamide C28H44N2O2 SFKQLDFGZQMCLQ-QBHBXPQWSA-N C/C=C(/C(=N[C@@H]1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@]1([C@H]3CC=C1[C@@H](N(C)C)C)C)O)\C InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,11,15,18,20,22-25,31H,9-10,12-14,16H2,1-7H3,(H,29,32)/b17-8+/t18-,20-,22-,23-,24+,25+,27+,28-/m0/s1 (E)-N-[(2R,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 440.34 10906319 CHEMBL146080 BXGC0032842 dehydrosoyasaponin I C48H76O18 CROUPKILZUPLQA-MVVLPMKLSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-4 (2S,3S,4S,5R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5- 940.5 164030 BXGC0032843 n.a C15H26O LHYHMMRYTDARSZ-FGDMXMHKSA-N CC1=C[C@@H]2[C@@H](CC1)[C@](C)(O)CCC2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12?,13-,14+,15+/m0/s1 (1R,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 BXGC0032844 dihydrodaidzein C15H12O4 JHYXBPPMXZIHKG-UHFFFAOYSA-N Oc1ccc(cc1)C1COc2c(C1=O)ccc(c2)O InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 256.07 176907 BXGC0032845 n.a C20H32O4 SORDASWZVRTIAH-OPCPZBQGSA-N C/C=C(/[C@H]1O[C@]2([C@H]([C@@H]1O)[C@@]1(C)C(=O)CCC([C@@H]1[C@@H](C2)O)(C)C)C)\C InChI=1S/C20H32O4/c1-7-11(2)15-14(23)17-19(5,24-15)10-12(21)16-18(3,4)9-8-13(22)20(16,17)6/h7,12,14-17,21,23H,8-10H2,1-6H3/b11-7+/t12-,14-,15-,16+,17+,19-,20+/m1/s1 336.23 BXGC0032846 Ginsenoside Rg3 C42H72O13 RWXIFXNRCLMQCD-OICVKCCISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26?,27?,28- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,8R,10R,12R,13S,14S,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymeth 784.5 91884711 BXGC0032847 n.a C15H20O FVUXXIFTPFHLIQ-VXGBXAGGSA-N C=C1CC[C@@H]2[C@H](C1)Cc1c(C2(C)C)cco1 InChI=1S/C15H20O/c1-10-4-5-12-11(8-10)9-14-13(6-7-16-14)15(12,2)3/h6-7,11-12H,1,4-5,8-9H2,2-3H3/t11-,12-/m1/s1 (4aR,8aR)-4,4-dimethyl-7-methylidene-4a,5,6,8,8a,9-hexahydrobenzo[f][1]benzofuran 216.15 23424937 BXGC0032848 Fuscoporine C20H14O9 GVOVUUGMYUOPJR-ONEGZZNKSA-N Oc1cc2c(O)ccc(c2cc1/C=C/OC(=O)c1cc(C(=O)O)c(cc1O)O)O InChI=1S/C20H14O9/c21-14-1-2-15(22)11-7-16(23)9(5-10(11)14)3-4-29-20(28)13-6-12(19(26)27)17(24)8-18(13)25/h1-8,21-25H,(H,26,27)/b4-3+ 2,4-dihydroxy-5-[(E)-2-(3,5,8-trihydroxynaphthalen-2-yl)ethenoxy]carbonylbenzoic acid 398.06 5317433 BXGC0032849 Bisnordihydrotoxiferine C38H40N4 XISKMNBBUQQBBE-GAXMUYHVSA-N C/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6N(CC5)C/C/1=C\C InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3+,24-4+,27-21-,28-22-/t25-,26-,33-,34-,35- 552.33 10257057 BXGC0032850 Bussealin E C18H18O6 FMAUKBYYDCNROF-UHFFFAOYSA-N COc1c(OC)c(O)c2c3c1oc1c3c(CCC2)cc(c1OC)O InChI=1S/C18H18O6/c1-21-14-10(19)7-8-5-4-6-9-12-11(8)15(14)24-16(12)18(23-3)17(22-2)13(9)20/h7,19-20H,4-6H2,1-3H3 330.11 50900323 CHEMBL1631159 BXGC0032851 23-hydroxytormentic acid C30H48O6 YCOKATFNRPZIIU-NIZSJLHKSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 490367 CHEMBL515920 BXGC0032852 Cinnacasolide C C26H34O15 BRGMLXAIQVVQOP-PCIRLDFKSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)OC)Oc2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O15/c1-35-15-8-12(38-25-23(33)21(31)19(29)17(9-27)40-25)4-5-13(15)37-11-3-6-14(16(7-11)36-2)39-26-24(34)22(32)20(30)18(10-28)41-26/h3-8,17-34H,9-10H2,1-2H3/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-methoxy-4-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]phenoxy]oxane-3,4,5-triol 586.19 70694646 CHEMBL2048806 BXGC0032853 n.a C29H50O KZJWDPNRJALLNS-HEEOYUHISA-N CC[C@@H](C(C)C)CC[C@@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23-,24-,25-,26+,27+,28-,29+/m0/s1 414.39 BXGC0032854 n.a C51H82O23 QXTFMXMAVOJSTQ-USIOQQDFSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@@H]4C[C@@H]4[C@@H]3[C@@H](C)[C@]3(O4)CC[C@](O3)(C)CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-39(62)37(60)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-46-41(64)42(35(58)30(18-54)69-46)71-47-43(38(61)34(57)29(17-53)70-47)72-45-40(63)36(59)32(55)21( 1062.52 BXGC0032855 n.a C26H34O8 XXSLQZSNYAXLDC-WMWMWVBXSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C(=O)[C@]1([C@]2(O)CC[C@@H]1C1=COCC=C1)C)OC(=O)C InChI=1S/C26H34O8/c1-15(28)34-17-5-8-24(14-27)20-19(6-9-25(24,31)12-17)26(32)10-7-18(16-4-3-11-33-13-16)23(26,2)22(30)21(20)29/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3/t17-,18+,19+,20+,21-,23-,24-,25-,26-/m0/s1 474.23 BXGC0032856 3Beta-[(O-Beta-D-Glucopyranosyl-(1->3)-4,6-Dideoxy-2-O-Methyl-Beta-D-Gulopyranosyl)]-5Beta,14Beta-Dihydroxy-19-Oxocard-20(22)Enolide C36H54O14 VTQWFYXLYNJGCR-OJSOPAHASA-N CO[C@H]1[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H](C[C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H54O14/c1-18-12-24(49-31-29(42)28(41)27(40)25(15-37)50-31)30(45-3)32(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-13-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h13,17-18,20-25,27-32,37,40-44H,4-12,14-16H2,1-3H3/t18-,20+,21-,22+,23-,2 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3R,4R,6R)-3-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]p 710.35 44139361 CHEMBL553660 BXGC0032857 n.a C61H96O31 WSRYXAYCDIPZHY-PWQXMOBWSA-N OC[C@H]([C@@H]([C@H](C(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@H]1[C@]3(C)C[C@@H]([C@@H](C1(CO)CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O InChI=1S/C61H96O31/c1-25-43(88-49(79)42(77)44(31(70)18-62)89-53-47(78)60(81,23-66)24-83-53)39(74)41(76)50(84-25)90-46-45(86-27(3)68)33(85-26(2)67)20-82-52(46)92-54(80)61-14-13-55(4,5)15-29(61)28-9-10-34-56(6)16-30(69)48(91-51-40(75)38(73)37(72)32(19-63)87 1324.59 BXGC0032858 n.a C28H46O3 DPKBLLFCUGWECD-GTYQNAEWSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@](C)(O)CC1)O)C InChI=1S/C28H46O3/c1-18-19(29)7-8-20-24(18,3)10-9-21-25(20,4)12-13-27(6)22-17-23(2,30)11-15-28(22,31)16-14-26(21,27)5/h18,20-22,30-31H,7-17H2,1-6H3/t18-,20+,21-,22-,23+,24+,25-,26+,27-,28-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,11R,12aS,14aS,14bS)-8a,11-dihydroxy-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 430.34 44566785 CHEMBL467834 BXGC0032859 n.a C35H46O6 GRVQPMQMSRMJNS-KGHUUUROSA-N C[C@H]1C=C[C@@]2(O[C@@H]1C1CCCCC1)C[C@@H]1C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/c2c(C(=O)O1)cc(C)c(c2)O InChI=1S/C35H46O6/c1-22-10-8-9-13-27-19-31(36)25(4)18-30(27)34(38)39-29-20-28(15-14-23(2)32(22)37)40-35(21-29)17-16-24(3)33(41-35)26-11-6-5-7-12-26/h8-10,13-14,16-19,22,24,26,28-29,32-33,36-37H,5-7,11-12,15,20-21H2,1-4H3/b10-8+,13-9+,23-14+/t22-,24-,28+,2 562.33 45276503 CHEMBL2227747 BXGC0032860 Laxiracemosin H C26H35NO3 MBOKEBRRTSUMOO-CVRFEKSNSA-N OC1=NC(=O)C(=C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C26H35NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,24+,25-,26+/m0/s1 3-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrole-2,5-dione 409.26 46918651 CHEMBL1835389 BXGC0032861 deoxynivalenol C15H20O6 LINOMUASTDIRTM-LZTLOYDTSA-N OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@@]3([C@]2(C)C[C@H]1O)CO3 InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15-/m1/s1 296.13 442408 BXGC0032862 2-(beta-D-Glucopyranosyloxy)-6-methoxybenzoic acid 2-(beta-D-glucopyranosyloxy)benzyl ester C27H34O15 ROYMJDOQYSKHIB-LCENJUANSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(OC)cccc2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O15/c1-37-14-7-4-8-15(40-27-24(35)22(33)20(31)17(10-29)42-27)18(14)25(36)38-11-12-5-2-3-6-13(12)39-26-23(34)21(32)19(30)16(9-28)41-26/h2-8,16-17,19-24,26-35H,9-11H2,1H3/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 598.19 101621527 BXGC0032863 Platycoside H C58H94O28 DKIGZSBNJWHJEA-KYROKKOYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)C[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H]([C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O)C)C) InChI=1S/C58H94O28/c1-22-44(83-48-40(72)33(65)26(62)18-77-48)39(71)43(75)49(80-22)84-45-34(66)27(63)19-78-51(45)86-52(76)58-13-12-53(2,3)14-24(58)23-8-9-31-54(4)15-25(61)46(55(5,21-60)30(54)10-11-56(31,6)57(23,7)16-32(58)64)85-50-42(74)38(70)36(68)29(82-5 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R 1238.59 11665339 BXGC0032864 RRR-ALPHA-TOCOPHERYLQUINONE C29H50O3 LTVDFSLWFKLJDQ-IHMCZWCLSA-N C[C@@H](CCC[C@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29+/m0/s1 2-[(3R,7S,11S)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione 446.38 46183941 BXGC0032865 naamine G C21H25N3O4 DMFFDOWRZFDQGT-UHFFFAOYSA-N COc1ccc(cc1)Cc1[nH]c(=N)n(c1Cc1cc(OC)c(c(c1)OC)O)C InChI=1S/C21H25N3O4/c1-24-17(10-14-11-18(27-3)20(25)19(12-14)28-4)16(23-21(24)22)9-13-5-7-15(26-2)8-6-13/h5-8,11-12,25H,9-10H2,1-4H3,(H2,22,23) 4-[[2-amino-5-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]-2,6-dimethoxyphenol 383.18 11153300 CHEMBL488195 BXGC0032866 Polygalaxanthone V C26H30O15 YYTOQVPOKBYUID-SZBJCMRMSA-N OC[C@H]1O[C@@H](Oc2cc3oc4cc(O)cc(c4c(=O)c3cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C26H30O15/c1-8-18(30)21(33)23(35)25(37-8)41-24-22(34)20(32)16(7-27)40-26(24)39-14-6-12-10(5-13(14)36-2)19(31)17-11(29)3-9(28)4-15(17)38-12/h3-6,8,16,18,20-30,32-35H,7H2,1-2H3/t8-,16+,18-,20+,21+,22-,23+,24+,25-,26+/m0/s1 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,3-dihydroxy-7-methoxyxanthen-9-one 582.16 11968846 BXGC0032867 n.a C20H26O4 LTLZWHMFKURVPA-PKHGQIKDSA-N COC(=O)/C=C/c1ccc(cc1)OC/C=C(/C[C@H](C=C(C)C)O)\C InChI=1S/C20H26O4/c1-15(2)13-18(21)14-16(3)11-12-24-19-8-5-17(6-9-19)7-10-20(22)23-4/h5-11,13,18,21H,12,14H2,1-4H3/b10-7+,16-11+/t18-/m0/s1 330.18 BXGC0032868 n.a C30H26O10 ZSWKCSFBENJTNB-KBQRGENLSA-N O[C@H]1C=C[C@]2(O[C@@H]1C)Oc1c(O2)c(c2ccc(cc2)O)c2c(c1c1ccc(cc1)O)O[C@]1(O2)C=C[C@@H]([C@H](O1)C)O InChI=1S/C30H26O10/c1-15-21(33)11-13-29(35-15)37-25-23(17-3-7-19(31)8-4-17)27-28(40-30(39-27)14-12-22(34)16(2)36-30)24(26(25)38-29)18-5-9-20(32)10-6-18/h3-16,21-22,31-34H,1-2H3/t15-,16-,21+,22+,29-,30-/m1/s1 546.15 BXGC0032869 pellotine C13H19NO3 NKHMWHLJHODBEP-MRVPVSSYSA-N COc1c(OC)cc2c(c1O)[C@@H](C)N(CC2)C InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/t8-/m1/s1 (1R)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol 237.14 442336 BXGC0032870 beta-Humulene C15H24 HAVYZKHVTLAPDZ-PPGMXFKZSA-N C=C1CCC/C(=C/CC(/C=C/C1)(C)C)/C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6+,14-10+ (1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene 204.19 5318102 BXGC0032871 n.a C30H48O6 BMPKVVLYKVNDQD-XATXDTAZSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@@]1(O)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,25-,26-,27-,28+,29+,30+/m1/s1 504.35 BXGC0032872 n.a C19H24O7 ZQZRMATWXNZXDA-RDTXWAMCSA-N OCCCc1cc(c(c(c1)O)O)[C@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C19H24O7/c1-26-17-9-12(4-5-15(17)22)18(24)14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25/h4-5,7-9,14,18,20-25H,2-3,6,10H2,1H3/t14-,18-/m1/s1 364.15 BXGC0032873 brandisianin F C18H18O7 UNGFLSFPWQKVTG-QFYYESIMSA-N COc1cc2OC[C@@H]3[C@H](c2cc1O)Oc1c3cc(c(c1O)OC)OC InChI=1S/C18H18O7/c1-21-13-6-12-9(4-11(13)19)16-10(7-24-12)8-5-14(22-2)18(23-3)15(20)17(8)25-16/h4-6,10,16,19-20H,7H2,1-3H3/t10-,16-/m0/s1 (6aR,11aR)-3,8,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-2,10-diol 346.11 24763561 CHEMBL250890 BXGC0032874 dispegatrine C40H46N4O4 ZYQNRMXWHKJVLH-FDWQPRGYSA-P OCC1C2CC3[N+](C1Cc1c3[nH]c3c1c(c(cc3)O)c1c(O)ccc3c1c1CC4C(CO)C5CC(c1[nH]3)[N+]4(C)C/C/5=C/C)(C/C/2=C/C)C InChI=1S/C40H46N4O4/c1-5-19-15-43(3)29-13-23-35-27(41-39(23)31(43)11-21(19)25(29)17-45)7-9-33(47)37(35)38-34(48)10-8-28-36(38)24-14-30-26(18-46)22-12-32(40(24)42-28)44(30,4)16-20(22)6-2/h5-10,21-22,25-26,29-32,41-42,45-46H,11-18H2,1-4H3/p+2/b19-5-,20-6- 648.37 6438930 BXGC0032875 1-sulfoquinovosylglycerol C9H18O10S JTXHNMDHGMNPEG-NZJLWHDDSA-M OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/p-1/t4-,5-,6-,7+,8-,9+/m1/s1 [(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate 317.05 100920818 BXGC0032876 n.a C24H22O7 VWSZNYHUCXFZPZ-QHCPKHFHSA-N CO[C@H]1Oc2cc(OC)c(cc2c2c1oc1c3C=CC(Oc3ccc1c2=O)(C)C)OC InChI=1S/C24H22O7/c1-24(2)9-8-12-15(31-24)7-6-13-20(25)19-14-10-17(26-3)18(27-4)11-16(14)29-23(28-5)22(19)30-21(12)13/h6-11,23H,1-5H3/t23-/m0/s1 422.14 BXGC0032877 otobain C20H20O4 HTUIKPYRGODLDO-VNBZBWLYSA-N C[C@H]1Cc2ccc3c(c2[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)OCO3 InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1 (7S,8R,9R)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole 324.14 442928 BXGC0032878 Betulinic Acid Sulfate C30H48O6S YFXBKUYUDSKMET-FZFNOLFKSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OS(=O)(=O)O)C(=O)O InChI=1S/C30H48O6S/c1-18(2)19-10-15-30(25(31)32)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7/h19-24H,1,8-17H2,2-7H3,(H,31,32)(H,33,34,35)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 536.32 11756976 CHEMBL397684 BXGC0032879 Licoricesaponin A3 C48H72O21 HJFOOTRGDAPZMV-SMVKYPPISA-N OC[C@H]1O[C@@H](OC(=O)[C@@]2(C)CC[C@]3([C@@H](C2)C2=CC(=O)[C@H]4[C@@]([C@@]2(CC3)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36, (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]o 984.46 14187172 CHEMBL594996 BXGC0032880 kaempferol-3,7-di-o-glucoside C27H30O16 XFFQVRFGLSBFON-XXDGXDFCSA-N OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)OC2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15+,17-,18+,20+,21-,22-,23+,26?,27?/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 610.15 91872956 BXGC0032881 Lawsaritol C29H50O BBTIMXAYZRWPNG-VJSFXXLFSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,23-27,30H,7-17H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 14890646 50176472 CHEMBL202496 BXGC0032882 Conessidine C22H34N2 CHMBCKMSXBNZSX-QLPKIABKSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N=C2)C)C1)C InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,13-14,16-20,23H,5-12H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1 326.27 22214027 CHEMBL2262847 BXGC0032883 1,3-Pentadiene, 2,4-di-t-butyl- C13H24 RTSPCUSBLOXPSI-PKNBQFBNSA-N C/C(=C\C(=C)C(C)(C)C)/C(C)(C)C InChI=1S/C13H24/c1-10(12(3,4)5)9-11(2)13(6,7)8/h9H,1H2,2-8H3/b11-9+ (E)-2,2,3,6,6-pentamethyl-5-methylidenehept-3-ene 180.19 5370147 BXGC0032884 (Z)-2-Methyl-2-butenoic acid (S)-(3beta-hydroxy-1beta,2beta-dimethyl-6-oxocyclohexyl)[[(R)-2,5-dihydro-5-hydroxy-4-methyl-2-oxofuran]-3-yl]methyl ester C19H26O7 JNKNAUQBPPWDQQ-HBAXVLCVSA-N C/C=C(\C(=O)O[C@@H]([C@@]1(C)C(=O)CC[C@@H]([C@@H]1C)O)C1=C(C)[C@@H](OC1=O)O)/C InChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3/b9-6-/t11-,12-,15+,17+,19+/m0/s1 [(S)-[(1S,2R,3S)-3-hydroxy-1,2-dimethyl-6-oxocyclohexyl]-[(2R)-2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl]methyl] (Z)-2-methylbut-2-enoate 366.17 101993910 BXGC0032885 Kushenol L C25H28O7 GKENRJIRKFSNED-LFQPHHBNSA-N CC(=CCc1c2OC(c3ccc(cc3O)O)[C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)C InChI=1S/C25H28O7/c1-12(2)5-8-16-20(28)17(9-6-13(3)4)24-19(21(16)29)22(30)23(31)25(32-24)15-10-7-14(26)11-18(15)27/h5-7,10-11,23,25-29,31H,8-9H2,1-4H3/t23-,25?/m0/s1 (3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 440.18 5318899 BXGC0032886 (3,3',5-Trihydroxy-4'-Methoxystilbene) C15H14O4 PHMHDRYYFAYWEG-NSCUHMNNSA-N COc1ccc(cc1O)/C=C/c1cc(O)cc(c1)O InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ 5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol 258.09 5320954 CHEMBL113029 BXGC0032887 n.a C40H62O6 JKKONJYUNBXSEY-JKIYNLNHSA-N CC(=O)OC[C@H]1O[C@H](C=C[C@@H]1OC(=O)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](CC1)C(C)C)C)C)C InChI=1S/C40H62O6/c1-24(2)27-15-18-37(7)21-22-39(9)28(35(27)37)11-13-32-38(8)19-17-33(36(5,6)31(38)16-20-40(32,39)10)46-34-14-12-29(44-26(4)42)30(45-34)23-43-25(3)41/h11-12,14,24,27,29-35H,13,15-23H2,1-10H3/t27-,29+,30-,31+,32-,33+,34+,35+,37-,38+,39-,40- 638.45 BXGC0032888 n.a C47H74O18 SVZYIOROKNINRX-VGUNGORESA-N OC[C@@H]1O[C@H](OC(=O)[C@]23CC[C@]4(C(=CC[C@H]5[C@]4(C)CC[C@H]4[C@@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@@H]([C@H]([C@H]4O)O)O[C@@H]4OC[C@@H]([C@H]([C@H]4O)O)O)[C@H]3CC(CC2)(C)C)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-2 926.49 BXGC0032889 O-Methylbulbocapnine C20H21NO4 GDVPELGSXTWKDA-ZDUSSCGKSA-N COc1c(OC)ccc2c1c1c3OCOc3cc3c1[C@H](C2)N(C)CC3 InChI=1S/C20H21NO4/c1-21-7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(22-2)19(23-3)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3/t13-/m0/s1 339.15 10246564 CHEMBL464955 BXGC0032890 Dihydropyrocurzerenone C15H18O GWQCNWWIXOLIAV-SECBINFHSA-N C[C@@H]1CCc2c(C1)c1c(C)coc1cc2C InChI=1S/C15H18O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h7-9H,4-6H2,1-3H3/t9-/m1/s1 (8R)-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran 214.14 91734838 BXGC0032891 n.a C10H8O5 BKFBBKNNGTZBPF-UHFFFAOYSA-N OCc1cc2cc(O)cc(c2c(=O)o1)O InChI=1S/C10H8O5/c11-4-7-2-5-1-6(12)3-8(13)9(5)10(14)15-7/h1-3,11-13H,4H2 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one 208.04 9990614 CHEMBL539432 BXGC0032892 n.a C12H12O6 GRXZRSFMMJBTSZ-XBXARRHUSA-N COC(=O)C/C(=C\c1ccc(c(c1)O)O)/C(=O)O InChI=1S/C12H12O6/c1-18-11(15)6-8(12(16)17)4-7-2-3-9(13)10(14)5-7/h2-5,13-14H,6H2,1H3,(H,16,17)/b8-4+ (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid 252.06 57390741 CHEMBL1945881 BXGC0032893 malvin C29H34O17 CILLXFBAACIQNS-BTXJZROQSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,2 (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 656.2 441765 BXGC0032894 2-PHENYLNAPHTHALENE C16H12 TURIHPLQSRVWHU-UHFFFAOYSA-N c1ccc(cc1)c1ccc2c(c1)cccc2 InChI=1S/C16H12/c1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16/h1-12H 2-phenylnaphthalene 204.09 11934 BXGC0032895 n.a C20H23N7O7 WGEMODLYPVOIIW-QWHCGFSZSA-N O=CN1C[C@H](CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)O)Nc2c1c(O)nc(=N)[nH]2 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)8-12(23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1 473.17 BXGC0032896 physalin O C28H32O10 QFAOFAWTSOFSQA-AWZDPXLZSA-N O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)[C@H]1C)C InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27+,28+/m1/s1 528.2 101637228 BXGC0032897 n.a C21H20O5 NGTAEKGIFRILMV-QFIXIFRTSA-N O[C@@H]1Cc2cc3OCOc3cc2[C@@H]2[C@@]1(C)c1ccc3c(c1CC2)OCO3 InChI=1S/C21H20O5/c1-21-14-4-5-16-20(26-10-23-16)12(14)2-3-15(21)13-8-18-17(24-9-25-18)6-11(13)7-19(21)22/h4-6,8,15,19,22H,2-3,7,9-10H2,1H3/t15-,19-,21-/m1/s1 352.13 BXGC0032898 curzerene C15H20O HICAMHOOTMOHPA-DZGCQCFKSA-N C=C[C@]1(C)Cc2occ(c2C[C@H]1C(=C)C)C InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3/t13-,15+/m0/s1 (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran 216.15 12305300 BXGC0032899 n.a C26H30O6 PIAPWPAWQGDOMN-GOSISDBHSA-N COc1cc(O)c(c(c1C(=O)C=Cc1ccc(cc1O)O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/t18-/m1/s1 438.2 BXGC0032900 n.a C24H32O9 CEZTVURETQIZJF-FNITYULESA-N CC=CC(=O)O[C@H]1[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)C(=CC)C)[C@]2(O[C@@H](C[C@@]1(C)O)C[C@@H]2C)O InChI=1S/C24H32O9/c1-7-9-16(25)30-20-18-17(14(5)22(27)31-18)19(32-21(26)12(3)8-2)24(29)13(4)10-15(33-24)11-23(20,6)28/h7-9,13,15,17-20,28-29H,5,10-11H2,1-4,6H3/t13-,15+,17+,18+,19-,20-,23+,24-/m0/s1 464.2 123438394 BXGC0032901 eleutheroside E C34H46O18 FFDULTAFAQRACT-RGFZIUCCSA-N OC[C@@H]1O[C@H](Oc2c(OC)cc(cc2OC)C2OCC3C2COC3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22+,23-,24+,25+,26-, (2R,3S,4R,5R,6S)-2-[4-[6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 742.27 3084742 BXGC0032902 Mulberrofuran G C34H26O8 MJJWBJFYYRAYKU-OPKNDJPNSA-N CC1=C[C@H]2c3c(O)cc(cc3O[C@@]3([C@H]2[C@@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1 562.16 9959532 CHEMBL445265 BXGC0032903 Abrisapogenol B C30H50O4 VEDTYRJAYMXHSG-LQEQLURPSA-N OC[C@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H]([C@]1(C)CO)O)C InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21?,22+,23-,24+,25-,26+,27-,28+,29+,30+/m0/s1 (3S,4S,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 474.37 10435049 BXGC0032904 Petroside C16H26O8 QKTWROSLSKQSBD-YOPUQRQPSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@]3(O[C@@]2(CC3)C(=C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O8/c1-7(2)16-5-4-15(3,24-16)12(21)13(16)23-14-11(20)10(19)9(18)8(6-17)22-14/h8-14,17-21H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,3R,4S)-2-hydroxy-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[2.2.1]heptan-3-yl]oxy]oxane-3,4,5-triol 346.16 10569581 BXGC0032905 tartaric acid C4H6O6 FEWJPZIEWOKRBE-UHFFFAOYSA-N OC(C(C(=O)O)O)C(=O)O InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10) 2,3-dihydroxybutanedioate;hydron 150.02 875 CHEMBL333714 BXGC0032906 loureirin B C18H20O5 ZPFRAPVRYLGYEC-UHFFFAOYSA-N COc1cc(OC)cc(c1CCC(=O)c1ccc(cc1)O)OC InChI=1S/C18H20O5/c1-21-14-10-17(22-2)15(18(11-14)23-3)8-9-16(20)12-4-6-13(19)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3 1-(4-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one 316.13 189670 BXGC0032907 3,5-Dihydroxy-4',7-dimethoxyflavone C17H14O6 KZBAXKKOXPLOBX-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1O)O InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3 3,5-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 314.08 5378823 CHEMBL3527009 BXGC0032908 Flavobion C25H22O10 SEBFKMXJBCUCAI-HHXGKTILSA-N OCC1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24+,25?/m0/s1 (3R)-3,5,7-trihydroxy-2-[(3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 24832061 BXGC0032909 5-Methoxysesamin C21H20O7 FHVJDYZMZCJFRZ-NSMLZSOPSA-N COc1cc(cc2c1OCO2)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19+,20+/m1/s1 6-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole 384.12 179572 BXGC0032910 crassirhizomoside B C31H34O16 IPGJIFQOAOSONQ-VSSJMEPGSA-N CC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1OC(=O)C)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(cc1)O InChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-25(40)29(44-14(4)33)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3/t11-,12-,21-,23+,24+,25+,26-,29-,30-,31-/m0/s1 [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate 662.18 11764949 BXGC0032911 1,3,4,5,6-Pentahydroxyhexan-2-One C6H12O6 BJHIKXHVCXFQLS-UHFFFAOYSA-N OCC(C(C(C(=O)CO)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 1,3,4,5,6-pentahydroxyhexan-2-one 180.06 1101 CHEMBL23894 BXGC0032912 Neogermitrine C36H55NO11 ZRZLKBPAQMKVJY-XVLBHNOVSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3C1(O)[C@@H]1[C@H](OC(=O)C)CC4[C@]5(C1(C3)O[C@]4(O)[C@H](CC5)OC(=O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C36H55NO11/c1-8-18(3)31(41)47-30-28(40)27-21(16-37-15-17(2)9-10-25(37)33(27,7)42)22-14-34-29(35(22,30)43)23(45-19(4)38)13-24-32(34,6)12-11-26(46-20(5)39)36(24,44)48-34/h17-18,21-30,40,42-44H,8-16H2,1-7H3/t17-,18+,21-,22-,23+,24?,25-,26-,27+,28+,2 677.38 197727 BXGC0032913 n.a C41H28O27 RBCBWTZJWLFGTN-GLQCQTQHSA-N OC(=O)[C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@H]1OC(=O)c3cc(O)c(c(c3c3c(C(=O)OC[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)cc(c(c3O)O)O)O)O)cc(c(c2O)O)O)O)O InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)37(59)65-19-7-64-38(60)9-3-15(44)25(49)29(53)20(9)21-10(4-16(45)26(50)30(21)54)39(61)66-33(19)34-35(36(57)58)68-41(63)12-6-18(47)28(52)32(56)23(12)22-11(40(62)67-34)5-17(46)27(51)31(22)55/h1-6,19,33-35,42-56H 952.08 BXGC0032914 n.a C38H46O17 MQYUPFADGZFBJL-SKDYSQMKSA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C[C@H]1CO[C@@H]([C@H]1COC(=O)C)c1ccc(c(c1)OC)OC(=O)C InChI=1S/C38H46O17/c1-19(39)47-17-28-27(16-49-34(28)26-10-12-29(50-21(3)41)32(15-26)46-8)13-25-9-11-30(31(14-25)45-7)54-38-37(53-24(6)44)36(52-23(5)43)35(51-22(4)42)33(55-38)18-48-20(2)40/h9-12,14-15,27-28,33-38H,13,16-18H2,1-8H3/t27-,28-,33+,34+,35+,36-, [(2S,3R,4R)-2-(4-acetyloxy-3-methoxyphenyl)-4-[[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-3-yl]methyl acetate 774.27 15719883 BXGC0032915 Teuhetenone A C12H18O2 NGTFVDVHOJMAJY-RYUDHWBXSA-N O=C1CC[C@]2(C(=C1)[C@@](C)(O)CCC2)C InChI=1S/C12H18O2/c1-11-5-3-6-12(2,14)10(11)8-9(13)4-7-11/h8,14H,3-7H2,1-2H3/t11-,12-/m0/s1 (4aS,8S)-8-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one 194.13 15153216 CHEMBL1949795 BXGC0032916 furomollugin C14H10O4 AFMYCYWCHKTNNE-UHFFFAOYSA-N COC(=O)c1c(O)c2ccccc2c2c1cco2 InChI=1S/C14H10O4/c1-17-14(16)11-10-6-7-18-13(10)9-5-3-2-4-8(9)12(11)15/h2-7,15H,1H3 methyl 5-hydroxybenzo[g][1]benzofuran-4-carboxylate 242.06 10354359 CHEMBL464791 BXGC0032917 20-Isoveratramine C27H39NO2 MALFODICFSIXPO-KOUXDDQNSA-N C[C@@H]1CN[C@H]([C@@H](C1)O)[C@@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17+,19-,22-,24-,25+,26-,27-/m0/s1 (2S,3R,5S)-2-[(1R)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol 409.3 10573587 BXGC0032918 n.a C17H24O5 XJXFAXABLHFWSI-PRNVEUERSA-N O=C1C2=C(OC([C@H]3[C@H](C2)[C@](C)(O)CC3)(C)C)[C@@H]2C[C@@]1(O)CO2 InChI=1S/C17H24O5/c1-15(2)10-4-5-16(3,19)11(10)6-9-13(22-15)12-7-17(20,8-21-12)14(9)18/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1 308.16 BXGC0032919 Tetragalloylglucose C34H28O22 RJINLRBSXMOGAQ-KMNHUKDVSA-N OC1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27-,28+,29-,34?/m1/s1 [(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 788.11 13888122 CHEMBL1076707 BXGC0032920 (1S,2S,5R,6S,7R,8R)-1,3-Dimethoxy-6-methyl-7-(1,3-benzodioxole-5-yl)-5-(2-propenyl)bicyclo[3.2.1]octa-3-ene-2,8-diol C21H26O6 UIDBVRIGTICCQN-ADKAJIRNSA-N C=CC[C@]12C=C(OC)[C@@H]([C@@]([C@@H]2O)([C@H]([C@@H]1C)c1ccc2c(c1)OCO2)OC)O InChI=1S/C21H26O6/c1-5-8-20-10-16(24-3)18(22)21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9-10,12,17-19,22-23H,1,8,11H2,2-4H3/t12-,17+,18-,19+,20-,21+/m0/s1 (1R,4S,5S,6R,7S,8R)-6-(1,3-benzodioxol-5-yl)-3,5-dimethoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]oct-2-ene-4,8-diol 374.17 102354180 BXGC0032921 Tuberostemonone C22H31NO6 CHQGOWAOLJKTQX-NNCXNHCTSA-N CC[C@@H]1[C@@H]2CCCCN(C2=O)[C@@H](CC(=O)[C@H]2[C@H]1OC(=O)[C@H]2C)[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H31NO6/c1-4-13-14-7-5-6-8-23(20(14)25)15(17-9-11(2)21(26)28-17)10-16(24)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,17-,18-,19-/m0/s1 405.22 6426912 BXGC0032922 Cytoglobosin F C32H38N2O5 VFYGRCPWSYWISD-BEDMREBISA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)C(=O)CCC(=O)[C@@H](/C(=C/1)/C)O)C InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28-30,33,37-38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,2 530.28 46209921 BXGC0032923 Ebenfuran Iii C21H20O6 PXSWSGDFRGTMGP-UHFFFAOYSA-N O=Cc1c(oc2c1c(O)c(c(c2)OC)CC=C(C)C)c1ccc(cc1O)O InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)25)15(10-22)21(27-18)13-7-5-12(23)8-16(13)24/h4-5,7-10,23-25H,6H2,1-3H3 2-(2,4-dihydroxyphenyl)-4-hydroxy-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde 368.13 10090417 CHEMBL579049 BXGC0032924 n.a C34H44O19 HZUURLOSYMEMET-DSQQMEGBSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H44O19/c1-14-24(42)26(44)28(46)33(49-14)52-30-29(51-23(41)7-4-15-2-5-17(36)19(38)10-15)22(12-35)50-34(47-9-8-16-3-6-18(37)20(39)11-16)31(30)53-32-27(45)25(43)21(40)13-48-32/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/t14-,21+,22+,24-,25+, 756.25 BXGC0032925 Rhoeadine C21H21NO6 XRBIHOLQAKITPP-DRPMKMPGSA-N CO[C@H]1OC2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19?,21+/m1/s1 383.14 5318652 BXGC0032926 X 14547-A C31H43NO4 BAIPOTOKPGDCHA-MWBHXQFBSA-N CC/C(=C\C=C\[C@@H]1C=C[C@H]2[C@H]([C@@H]1C(=O)c1[nH]ccc1)CC[C@@H]2CC)/[C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)O)C InChI=1S/C31H43NO4/c1-5-21-13-16-25-24(21)15-14-23(28(25)29(33)26-11-8-18-32-26)10-7-9-22(6-2)30-19(3)12-17-27(36-30)20(4)31(34)35/h7-11,14-15,18-21,23-25,27-28,30,32H,5-6,12-13,16-17H2,1-4H3,(H,34,35)/b10-7+,22-9+/t19-,20+,21-,23+,24+,25+,27+,28+,30+/m0/ (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(1S,3aR,4S,5S,7aS)-1-ethyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid 493.32 10345604 BXGC0032927 Veratroylzygadenine C36H51NO10 LQZYJVWXEFXUJG-QVMLKMJVSA-N COc1cc(ccc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O)O[C@]12C[C@@H]2[C@@]([C@@H]1CC3)(O)[C@@H](O)[C@@H]([C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)C InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20-,21-,24-,25+, 657.35 23620249 BXGC0032928 Gold cation (1+) C11H14N2O GHUNMFJGWZLOFB-UHFFFAOYSA-N CN(=O)(Cc1c[nH]c2c1cccc2)C InChI=1S/C11H14N2O/c1-13(2,14)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 1-(1H-indol-3-yl)-N,N-dimethylmethanamine oxide 190.11 230284 BXGC0032929 dehydrobruceine A C26H32O11 RHISAUJYNIABND-IRPUDBTHSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)O)C InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h8,10,14,17-21,27,30-31H,6-7,9H2,1-5H3/t14-,17-,18-,19-,20-,21+,24+,25-,26+/m1/s1 520.19 21125878 BXGC0032930 n.a C15H24N2O3 NXUSOOFNXQATTQ-NUEVAWMNSA-N O[C@H]1CC[C@H]2N(C1=O)C[C@H]1[C@H]3[C@@H]2CCCN3(=O)CCC1 InChI=1S/C15H24N2O3/c18-13-6-5-12-11-4-2-8-17(20)7-1-3-10(14(11)17)9-16(12)15(13)19/h10-14,18H,1-9H2/t10-,11+,12+,13-,14-,17?/m0/s1 280.18 12000482 CHEMBL3590543 BXGC0032931 Zizyberanalic acid C30H46O4 SLWJVQQNDGLXTK-KAVLTQCNSA-N O=C[C@@H]1[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24-,27+,28+,29-,30-/m0/s1 470.34 54582219 CHEMBL1782597 BXGC0032932 Malassezione C19H16N2O OULRFLUQRMGBEN-UHFFFAOYSA-N O=C(Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2 InChI=1S/C19H16N2O/c22-15(9-13-11-20-18-7-3-1-5-16(13)18)10-14-12-21-19-8-4-2-6-17(14)19/h1-8,11-12,20-21H,9-10H2 1,3-bis(1H-indol-3-yl)propan-2-one 288.13 11483104 BXGC0032933 Lythrancepine III C31H39NO6 JEJLGHMYBHWNKG-UHFFFAOYSA-N COc1ccc2cc1c1cc(ccc1OC)C1CC(OC(=O)C)CC3N1C(CC(CC2)OC(=O)C)CCC3 InChI=1S/C31H39NO6/c1-19(33)37-25-11-8-21-9-12-30(35-3)27(14-21)28-15-22(10-13-31(28)36-4)29-18-26(38-20(2)34)17-24-7-5-6-23(16-25)32(24)29/h9-10,12-15,23-26,29H,5-8,11,16-18H2,1-4H3 521.28 5319140 BXGC0032934 10(14)-Aromadendrene-4beta,15-diol C15H24O2 MVEDSOVUKKEZAJ-KMCWBVRRSA-N OC[C@]1(O)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C InChI=1S/C15H24O2/c1-9-4-5-11-13(14(11,2)3)12-10(9)6-7-15(12,17)8-16/h10-13,16-17H,1,4-8H2,2-3H3/t10-,11+,12+,13+,15+/m0/s1 (1aR,4aR,7S,7aR,7bR)-7-(hydroxymethyl)-1,1-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 236.18 11402121 CHEMBL465979 BXGC0032935 Diphenazithionin C30H18N4O9S UHLDAFHHLLDMRD-UHFFFAOYSA-N COC(=O)c1cc(cc2c1nc1cccc(c1n2)C(=O)O)Sc1cc(C(=O)OC)c2c(c1O)nc1c(n2)cccc1C(=O)O InChI=1S/C30H18N4O9S/c1-42-29(40)15-9-12(10-19-23(15)31-17-7-3-5-13(27(36)37)21(17)33-19)44-20-11-16(30(41)43-2)24-25(26(20)35)34-22-14(28(38)39)6-4-8-18(22)32-24/h3-11,35H,1-2H3,(H,36,37)(H,38,39) 610.08 135546290 BXGC0032936 Echinatin C16H14O4 QJKMIJNRNRLQSS-WEVVVXLNSA-N COc1cc(O)ccc1/C=C/C(=O)c1ccc(cc1)O InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+ (E)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one 270.09 6442675 50068267 CHEMBL141530 BXGC0032937 (+)-Fenchone C10H16O LHXDLQBQYFFVNW-MHPPCMCBSA-N O=C1[C@@]2(C)CCC(C1(C)C)C2 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7?,10-/m0/s1 (4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one 152.12 12049113 CHEMBL2269328 BXGC0032938 bruceantinoside A C34H46O16 ASHBUMOFZXVPPC-OSEXXACASA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(C)C)\C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/b13-7+/t14-,15-,17+,1 710.28 21606956 BXGC0032939 Furosardonin A C15H20O2 VFKMKXFLOYASKK-IUPBHXKESA-N C[C@@H]1Cc2cocc2[C@H]([C@H]2C1=CC(C2)(C)C)O InChI=1S/C15H20O2/c1-9-4-10-7-17-8-13(10)14(16)12-6-15(2,3)5-11(9)12/h5,7-9,12,14,16H,4,6H2,1-3H3/t9-,12-,14+/m1/s1 (5R,8aR,9S)-5,7,7-trimethyl-5,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-ol 232.15 44222875 BXGC0032940 Justalakonin C26H24O12 JOXKXRDADBEAPC-WQECCOASSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)c2c3C(=O)OCc3c(c3c2cc2OCOc2c3)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H24O12/c1-33-24-12-6-17-16(35-9-36-17)5-11(12)19(20-13(24)8-34-25(20)32)10-2-3-14(28)15(4-10)37-26-23(31)22(30)21(29)18(7-27)38-26/h2-6,18,21-23,26-31H,7-9H2,1H3/t18-,21-,22+,23-,26-/m1/s1 9-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 528.13 10984243 BXGC0032941 2-Hydroxy-3-Formyl-7-Methoxycarbazole C14H11NO3 JLWFCPLXNANORV-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(c(c1)O)C=O InChI=1S/C14H11NO3/c1-18-9-2-3-10-11-4-8(7-16)14(17)6-13(11)15-12(10)5-9/h2-7,15,17H,1H3 2-hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde 241.07 189687 CHEMBL463264 BXGC0032942 (+)-Pterocarpol C15H26O2 XZXBGGYJQALVAW-OSFYFWSMSA-N O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(O)(C)C InChI=1S/C15H26O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m1/s1 (2S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol 238.19 12314741 BXGC0032943 olean-18-en-3-one C30H48O LIIFBMGUDSHTOU-GCNWHLNUSA-N O=C1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22?,23-,27-,28+,29-,30-/m1/s1 (6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 424.37 6454747 BXGC0032944 Delavaconitine C29H39NO6 HPXCSFGRIIAHER-QJAANGICSA-N CO[C@H]1C[C@@]2(O)[C@H]3C([C@]1(O)C[C@H]3C13C4C2C[C@@H]1C(CN4CC)CCC3OC)OC(=O)c1ccccc1 InChI=1S/C29H39NO6/c1-4-30-15-17-10-11-21(34-2)29-18(17)12-19(24(29)30)27(32)14-22(35-3)28(33)13-20(29)23(27)25(28)36-26(31)16-8-6-5-7-9-16/h5-9,17-25,32-33H,4,10-15H2,1-3H3/t17?,18-,19?,20-,21?,22+,23-,24?,25?,27+,28+,29?/m1/s1 497.28 5316477 BXGC0032945 hydroxysitosterol C29H50O2 SXJVFYZNUGGHRG-GDDJFQTCSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1 (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 430.38 161816 BXGC0032946 n.a C17H16O6 LMLDNMHDNFCNCW-GFCCVEGCSA-N COc1ccc(c(c1)OC)[C@H]1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C17H16O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-7,12,18-19H,8H2,1-2H3/t12-/m1/s1 (3S)-3-(2,4-dimethoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one 316.09 92143157 BXGC0032947 palmitoleic acid C16H30O2 SECPZKHBENQXJG-UHFFFAOYSA-N CCCCCCC=CCCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18) hexadec-9-enoic acid 254.22 4668 BXGC0032948 METHYL 14-METHYLHEPTADECANOATE C19H38O2 IAHAMDDIZJPOGW-UHFFFAOYSA-N CCCC(CCCCCCCCCCCCC(=O)OC)C InChI=1S/C19H38O2/c1-4-15-18(2)16-13-11-9-7-5-6-8-10-12-14-17-19(20)21-3/h18H,4-17H2,1-3H3 methyl 14-methylheptadecanoate 298.29 17219 BXGC0032949 n.a C27H34O9 QZEZEIDFGQZYKE-SYIIKYOPSA-N COC(=O)C[C@@H]1OC([C@@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1([C@H](C2=O)O)C)O[C@@H]4C(=O)O[C@H]3c1cocc1)C)(C)C InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3/t14-,15+,18-,19+,20+,21-,24+,25+,26+,27-/m1/s1 502.22 BXGC0032950 n.a C39H58N4O10 KMRRYJGABZCSGL-DFBJEOCLSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C39H58N4O10/c1-23(44)52-30-21-39(50)28-13-12-25-20-26(15-17-37(25,2)27(28)16-18-38(39,3)34(30)24-11-14-32(46)51-22-24)53-33(47)10-6-4-5-9-31(45)43-29(35(48)49)8-7-19-42-36(40)41/h11,14,22,25-30,34,50H,4-10,12-13,15-21H2,1-3H3,(H,43,45)(H,48,49)(H (2S)-2-[[7-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid 742.42 46930230 BXGC0032951 Prooxocryptochine C17H15NO4 LMAOXCUNCMIBNG-NPMYUJNRSA-N COc1cc2ccnc3c2c(c1O)[C@@]1(CCC(C=C1)O)C3=O InChI=1S/C17H15NO4/c1-22-11-8-9-4-7-18-14-12(9)13(15(11)20)17(16(14)21)5-2-10(19)3-6-17/h2,4-5,7-8,10,19-20H,3,6H2,1H3/t10?,17-/m1/s1 297.1 10968491 BXGC0032952 n.a C20H26O5 VKLNEZVZWPYGAE-HOXNYJDOSA-N CC(=CC(=O)O[C@@H]1/C=C(\C)/CC[C@@H]2[C@](C[C@H]3[C@H]1C(=C)C(=O)O3)(C)O2)C InChI=1S/C20H26O5/c1-11(2)8-17(21)23-14-9-12(3)6-7-16-20(5,25-16)10-15-18(14)13(4)19(22)24-15/h8-9,14-16,18H,4,6-7,10H2,1-3,5H3/b12-9+/t14-,15+,16-,18+,20-/m1/s1 346.18 BXGC0032953 laxiflorolide B C22H30O7 LEZIAYCXBOCYGM-LZZJPEJGSA-N C[C@H]1OC(=O)[C@@](C1)(O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]32CO[C@H](CC3=O)C1(C)C)O InChI=1S/C22H30O7/c1-10-8-22(27,19(26)29-10)11-4-5-13-12(6-11)16(24)17(25)18-20(2,3)15-7-14(23)21(13,18)9-28-15/h10-13,15,17-18,25,27H,4-9H2,1-3H3/t10-,11-,12-,13-,15-,17-,18-,21-,22+/m1/s1 406.2 60154783 CHEMBL2088262 BXGC0032954 n.a C20H24O7 UOZUIVKIXLXTEP-IHVFERRUSA-N O[C@@H]1C[C@H]2C(=O)OC[C@]32[C@H](C1)[C@@]1(C[C@H](OC1=O)c1ccoc1)[C@@H](C[C@H]3O)C InChI=1S/C20H24O7/c1-10-4-16(22)20-9-26-17(23)13(20)5-12(21)6-15(20)19(10)7-14(27-18(19)24)11-2-3-25-8-11/h2-3,8,10,12-16,21-22H,4-7,9H2,1H3/t10-,12-,13+,14+,15-,16-,19-,20+/m1/s1 376.15 BXGC0032955 cyperolone C15H24O2 YALFFHSIVPCNLF-QPSCCSFWSA-N CC(=C)[C@@H]1CC[C@@]2([C@@](C1)(C(=O)C)[C@@H](O)CC2)C InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(17)15(14,9-12)11(3)16/h12-13,17H,1,5-9H2,2-4H3/t12-,13+,14+,15+/m1/s1 1-[(3S,3aR,5R,7aS)-3-hydroxy-7a-methyl-5-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-inden-3a-yl]ethanone 236.18 5316283 BXGC0032956 Epicorazine A C18H16N2O6S2 RCODXLGTKJXDNC-UORGKRBOSA-N O[C@H]1C=CC(=O)[C@@H]2[C@@H]1N1C(=O)[C@]34SS[C@]1(C2)C(=O)N4[C@H]1[C@H](C3)C(=O)C=C[C@@H]1O InChI=1S/C18H16N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-8,11-14,23-24H,5-6H2/t7-,8-,11+,12+,13+,14+,17-,18-/m1/s1 420.04 57383998 CHEMBL2024572 BXGC0032957 Ethyl isostearate C20H40O2 DMMXZLMYEUEJFT-UHFFFAOYSA-N CCOC(=O)CCCCCCCCCCCCCCC(C)C InChI=1S/C20H40O2/c1-4-22-20(21)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19(2)3/h19H,4-18H2,1-3H3 ethyl 16-methylheptadecanoate 312.3 5317251 BXGC0032958 Licorice glycoside C1 C36H38O16 GSIREHLZHMQJNR-VIJFNTAESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28-,30-,31+,32- [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 726.22 101938905 BXGC0032959 n.a C17H20O9 RAGZUCNPTLULOL-USZFAQNQSA-N COc1cc(/C=C/C(=O)O[C@H]2C[C@](O)(C[C@H]([C@@H]2O)O)C(=O)O)ccc1O InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13+,15+,17-/m1/s1 368.11 BXGC0032960 alpha-solamargine C45H73NO16 QCTMYNGDIBTNSK-AQZQQWEISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)CC[C@@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1 883.49 70680623 BXGC0032961 3,3'-dihydroxy-4,5dimethoxybibenzyl C16H18O4 SXTIQENJRJOCLX-UHFFFAOYSA-N COc1c(O)cc(cc1OC)CCc1cccc(c1)O InChI=1S/C16H18O4/c1-19-15-10-12(9-14(18)16(15)20-2)7-6-11-4-3-5-13(17)8-11/h3-5,8-10,17-18H,6-7H2,1-2H3 274.12 86251456 BXGC0032962 n.a C22H28O6 FYSABPSXOXYZFC-WEMPKCCASA-N CCO[C@H]1C2=C(C(=O)C(=C(C2=O)C(C)C)O)[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3 InChI=1S/C22H28O6/c1-6-27-17-12-13(16(25)15(24)11(10(2)3)14(12)23)22-9-7-8-21(4,5)19(22)18(17)28-20(22)26/h10,17-19,24H,6-9H2,1-5H3/t17-,18+,19-,22-/m0/s1 388.19 BXGC0032963 Curcumadione C15H22O2 JWUVBGKPYDWLJC-UHFFFAOYSA-N CC(=O)CCC1=CCC(=C(C)C)C(=O)CC1C InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h7,11H,5-6,8-9H2,1-4H3 6-methyl-5-(3-oxobutyl)-2-propan-2-ylidenecyclohept-4-en-1-one 234.16 14543212 BXGC0032964 n.a C20H30O3 WCYYIFXENZTEHA-OGNFBWPZSA-N C=C1CC[C@@H]2[C@]([C@H]1CC=C1[C@@H](O)COC1=O)(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/t15-,16-,17-,20+/m0/s1 318.22 BXGC0032965 n.a C25H36O6 VSHVDZGVXXVKRY-RKZCBQPWSA-N C/C=C(\C(=O)O[C@@H]1C[C@]2(O)[C@]3(C[C@@H]1[C@]1(OC1)C3)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O)/C InChI=1S/C25H36O6/c1-5-15(2)19(26)31-17-12-25(29)22(4)9-6-8-21(3,20(27)28)18(22)7-10-23(25)11-16(17)24(13-23)14-30-24/h5,16-18,29H,6-14H2,1-4H3,(H,27,28)/b15-5-/t16-,17+,18+,21+,22+,23-,24-,25+/m0/s1 432.25 BXGC0032966 3,5,9-Trihydroxyergosta-7,22-dien-6-one C28H44O4 GUERPVMWCQXYEU-IHEPTZRRSA-N O[C@H]1CC[C@]2([C@@](C1)(O)C(=O)C=C1[C@]2(O)CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1 (3S,5R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one 444.32 21772319 CHEMBL2012312 BXGC0032967 chlorophyll a C55H73N4O5.Mg ATNHDLDRLWWWCB-DEFWCSOQSA-O COC(=O)[C@H]1C(=O)C2=C(C)C3=Cc4[n-]c(c(c4CC)C)C=C4[NH+]C(=CC5=[NH+]C(=C1C2=N3)[C@@H](CCC(=O)OC/C=C(/CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]5C)C(=C4C=C)C.[Mg+2] InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-2 895.56 6398441 BXGC0032968 n.a C43H56O26 NLNIGBKVUAAEMC-JAXDHQAFSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C43H56O26/c1-60-24-12-21(4-9-23(24)49)6-11-30(51)65-39-34(55)27(15-46)66-41(39,17-47)62-18-42(37(58)32(53)25(13-44)67-42)63-19-43(38(59)33(54)26(14-45)68-43)69-40-36(57)35(56)31(52)28(64-40)16-61-29(50)10-5-20-2-7-22(48)8-3-20/h2-12,25-28,31-40,4 988.31 BXGC0032969 Lespeflorin F2 C21H22O6 CKVPUAIEQLSMGP-UHFFFAOYSA-N COc1cc2c(CO)c(oc2c(c1O)CC=C(C)C)c1ccc(cc1O)O InChI=1S/C21H22O6/c1-11(2)4-6-14-19(25)18(26-3)9-15-16(10-22)20(27-21(14)15)13-7-5-12(23)8-17(13)24/h4-5,7-9,22-25H,6,10H2,1-3H3 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol 370.14 25243079 CHEMBL560442 BXGC0032970 4-Hydroxysaprothoquinone C20H26O3 QJYXXTULLNTAEX-UHFFFAOYSA-N CC(C1=Cc2ccc(c(c2C(=O)C1=O)CCCC(O)(C)C)C)C InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione 314.19 5325817 50242319 CHEMBL453303 BXGC0032971 n.a C18H24O5 DCFSJMWNJKXQCQ-CAOPSYQBSA-N CO[C@@H]1/C=C(/C)\Cc2occ(c2C(=O)[C@H]([C@@H](C1)C)OC(=O)C)C InChI=1S/C18H24O5/c1-10-6-14(21-5)8-11(2)18(23-13(4)19)17(20)16-12(3)9-22-15(16)7-10/h6,9,11,14,18H,7-8H2,1-5H3/b10-6-/t11-,14-,18+/m1/s1 320.16 BXGC0032972 1,3,5-Tri-tert-butylbenzene C18H30 GUFMBISUSZUUCB-UHFFFAOYSA-N CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C)C InChI=1S/C18H30/c1-16(2,3)13-10-14(17(4,5)6)12-15(11-13)18(7,8)9/h10-12H,1-9H3 1,3,5-tritert-butylbenzene 246.23 15089 BXGC0032973 n.a C24H24O10 URVIWHAOEMBTPJ-LVPOYPBKSA-N COc1ccc(cc1OC(=O)C)c1cc(=O)c2c(o1)cccc2O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C24H24O10/c1-11-21(27)22(28)23(29)24(31-11)34-17-6-4-5-16-20(17)14(26)10-18(33-16)13-7-8-15(30-3)19(9-13)32-12(2)25/h4-11,21-24,27-29H,1-3H3/t11-,21-,22+,23+,24+/m0/s1 472.14 BXGC0032974 n.a C29H48O4 FPPRCVBKFVLLRK-URMXLPGCSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CC[C@@H]1[C@@H]2CO[C@@]1(C)O)C)OC(=O)C)C)C InChI=1S/C29H48O4/c1-8-25(3)13-9-14-26(4)21(25)12-15-27(5)22-11-10-19-20(17-32-29(19,7)31)28(22,6)24(16-23(26)27)33-18(2)30/h19-24,31H,8-17H2,1-7H3/t19-,20+,21+,22+,23-,24+,25+,26+,27+,28-,29-/m1/s1 460.36 BXGC0032975 stepharine C18H19NO3 OGJKMZVUJJYWKO-CYBMUJFWSA-N COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3NCC2 InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3/t13-/m1/s1 297.14 193686 BXGC0032976 Abrine C12H14N2O2 CZCIKBSVHDNIDH-NSHDSACASA-N CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2 InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid 218.11 160511 E9M CHEMBL552941 BXGC0032977 n.a C37H59NO11 JOBMMOBXVRRLOS-QQJRWXMZSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,2 693.41 BXGC0032978 caryolanemagnolol C33H42O3 WDXDAODECHOTPZ-SGIHMVHMSA-N C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O[C@]12CC[C@@H]([C@@](C1)(C)CC[C@@H]1[C@@H]2CC1(C)C)O InChI=1S/C33H42O3/c1-6-8-22-10-12-28(34)24(18-22)25-19-23(9-7-2)11-13-29(25)36-33-17-15-30(35)32(5,21-33)16-14-26-27(33)20-31(26,3)4/h6-7,10-13,18-19,26-27,30,34-35H,1-2,8-9,14-17,20-21H2,3-5H3/t26-,27+,30+,32+,33-/m1/s1 486.31 21726647 BXGC0032979 geranin A C30H24O10 LQRHGTVFFPMWCG-VCFSXNJSSA-N Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26-,27+,29-,30+/m0/s1 544.14 5317050 CHEMBL2431897 BXGC0032980 quinate C7H12O6 AAWZDTNXLSGCEK-LNVDRNJUSA-M OC1[C@H](O)CC(C[C@H]1O)(O)C(=O)[O-] InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5?,7?/m1/s1 (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylate 191.06 1560034 BXGC0032981 n.a C24H40N2 GPLGAQQQNWMVMM-ZRLUFUSLSA-N CN([C@@H]1CC[C@@]2(C(=CC[C@H]3[C@@H]2CC[C@]24[C@@H]3CC[C@@H]4[C@H](N(C2)C)C)C1)C)C InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20-,21+,22-,23-,24+/m1/s1 356.32 BXGC0032982 FT-0689383 C28H34O9 BKGUPIVDQHHVMV-RAOKGXNCSA-N CC=C(C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/t15-,26-,28-/m0/s1 514.22 125097 BXGC0032983 6alpha-Hydroxydemethylcryptojaponol C20H28O4 DLFBGJCOHIZRGA-CMKODMSKSA-N O[C@H]1C(=O)c2cc(C(C)C)c(c(c2[C@@]2([C@@H]1C(C)(C)CCC2)C)O)O InChI=1S/C20H28O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,17-18,21,23-24H,6-8H2,1-5H3/t17-,18-,20+/m0/s1 (4aS,10R,10aS)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 332.2 76326386 CHEMBL2252749 BXGC0032984 sabinol C10H16O MDFQXBNVOAKNAY-UHFFFAOYSA-N CC(C12CC2C(=C)C(C1)O)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 152.12 564260 BXGC0032985 Isocritonilide C15H20O2 UHODXTMZSDNATP-GUIRCDHDSA-N CC1=CCC[C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@H]1CC2)C InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12-,13+,15-/m1/s1 (3aR,5aR,9aR,9bS)-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 232.15 101316793 BXGC0032986 3,4,6,7-Tetrahydroxyxanthone C13H8O6 ZIUFQHOTGSSKBS-UHFFFAOYSA-N Oc1cc2oc3c(O)c(O)ccc3c(=O)c2cc1O InChI=1S/C13H8O6/c14-7-2-1-5-11(17)6-3-8(15)9(16)4-10(6)19-13(5)12(7)18/h1-4,14-16,18H 2,3,5,6-tetrahydroxyxanthen-9-one 260.03 10355232 50292544 CHEMBL477740 BXGC0032987 n.a C22H28O9 CMVMKMSNNMBUMZ-WRSDDGMPSA-N CCOC(=O)[C@@]12OC[C@]34[C@H]2CC(=O)O[C@@H]4CC2[C@](C3[C@H](C1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C22H28O9/c1-4-29-19(28)22-12-6-14(24)31-13-5-10-9(2)15(25)11(23)7-20(10,3)17(16(26)18(22)27)21(12,13)8-30-22/h10,12-13,16-18,25-27H,4-8H2,1-3H3/t10?,12-,13-,16-,17?,18?,20+,21-,22+/m1/s1 436.17 5315515 BXGC0032988 n.a C22H36O7 ZVVJVAKXIGRPRA-SYHDCBOWSA-N CO[C@@H]1O[C@H]([C@@H]([C@@]1(O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O)O)OC InChI=1S/C22H36O7/c1-13-7-8-15-20(2,10-6-11-21(15,3)18(24)25)14(13)9-12-22(26)16(23)17(27-4)29-19(22)28-5/h14-17,19,23,26H,1,6-12H2,2-5H3,(H,24,25)/t14-,15+,16+,17-,19-,20+,21+,22+/m1/s1 412.25 BXGC0032989 BERBAMINE C37H40N2O6 LKECRKCAEKJIGY-UHFFFAOYSA-N COc1cc2CCN(C3c2cc1Oc1c2c(CCN(C2Cc2ccc(c(c2)Oc2cc(C3)ccc2)O)C)cc(c1OC)OC)C InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-31-18-23(9-10-30(31)40)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3 608.29 45356938 BXGC0032990 Loroglossin C34H46O18 QABASLXUKXNHMC-PIFIRMJRSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@H]([C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(C)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O18/c1-16(2)11-34(46,33(45)48-15-18-5-9-20(10-6-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-3-7-19(8-4-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h3-10,16,21-29,31-32,35-43,46H,11-15H2,1-2H3/t21-,22-,23-,24-,25+,26+,27-,28 bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate 742.27 185907 BXGC0032991 (S)-2-Cyclohexen-1-ol C6H10O PQANGXXSEABURG-ZCFIWIBFSA-N O[C@H]1CCCC=C1 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2/t6-/m1/s1 (1S)-cyclohex-2-en-1-ol 98.07 5325854 BXGC0032992 n.a C11H20N2O5 LVPRWBKBBIOABT-LURQLKTLSA-N O[C@@H]1C[C@@H](N(C1)C(=O)[C@H](C(C)C)N)[C@H](C(=O)O)O InChI=1S/C11H20N2O5/c1-5(2)8(12)10(16)13-4-6(14)3-7(13)9(15)11(17)18/h5-9,14-15H,3-4,12H2,1-2H3,(H,17,18)/t6-,7-,8+,9-/m1/s1 260.14 BXGC0032993 Acanthoside B C28H36O13 WEKCEGQSIIQPAQ-FKLBZQFOSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20-,22-,23+,24-,25+,26+,28+/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 580.22 45482321 CHEMBL573710 BXGC0032994 Chetracin A C30H28N6O8S8 KYDKJZAJSURFEG-LRESJZTJSA-N OC[C@]12SSSS[C@]3(N(C1=O)[C@H]1Nc4c([C@]1([C@@H]3O)[C@@]13c5ccccc5N[C@@H]1N1[C@@]5([C@H]3O)SSSS[C@@](C1=O)(N(C5=O)C)CO)cccc4)C(=O)N2C InChI=1S/C30H28N6O8S8/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-49-51-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-52-50-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+ 855.97 15608582 BXGC0032995 Calcium levulinate dihydrate 2C5H8O3.Ca.2H2O WQFDRFDIWAMOPA-UHFFFAOYSA-L [O-]C(=O)CCC(=O)C.[O-]C(=O)CCC(=O)C.O.O.[Ca+2] InChI=1S/2C5H8O3.Ca.2H2O/c2*1-4(6)2-3-5(7)8;;;/h2*2-3H2,1H3,(H,7,8);;2*1H2/q;;+2;;/p-2 calcium;4-oxopentanoate;dihydrate 115.04 68651 CHEMBL3186421 BXGC0032996 (+)-Scopolamine C17H21NO4 STECJAGHUSJQJN-GAUPFVANSA-N OC[C@@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m0/s1 303.15 673473 BXGC0032997 4-[(S)-2-(2-Hydroxy-3-methoxy-5-allylphenyl)propyl]-2-methoxyphenol C20H24O4 YHTNVFLIVNQHLW-ZDUSSCGKSA-N C=CCc1cc([C@H](Cc2ccc(c(c2)OC)O)C)c(c(c1)OC)O InChI=1S/C20H24O4/c1-5-6-14-10-16(20(22)19(12-14)24-4)13(2)9-15-7-8-17(21)18(11-15)23-3/h5,7-8,10-13,21-22H,1,6,9H2,2-4H3/t13-/m0/s1 2-[(2S)-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-6-methoxy-4-prop-2-enylphenol 328.17 101434749 BXGC0032998 3-Methylene-6beta,9beta-dihydroxy-6aalpha-methoxy-6,9-dimethyl-3aalpha,4,5,6,6a,9,9aalpha,9bbeta-octahydroazuleno[4,5-b]furan-2(3H)-one C16H22O5 IBNRBFJYRCIDJG-KTOKRVLESA-N CO[C@]12C=C[C@@]([C@H]1[C@@H]1OC(=O)C(=C)[C@H]1CC[C@@]2(C)O)(C)O InChI=1S/C16H22O5/c1-9-10-5-6-15(3,19)16(20-4)8-7-14(2,18)12(16)11(10)21-13(9)17/h7-8,10-12,18-19H,1,5-6H2,2-4H3/t10-,11-,12-,14-,15-,16-/m1/s1 (3aR,6R,6aR,9R,9aR,9bR)-6,9-dihydroxy-6a-methoxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one 294.15 100924963 BXGC0032999 pingbeinine C28H47NO3 JTBAWWCDNDKCDH-NCGAYPANSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]([C@@H]2[C@@H]([C@H]2CC[C@@](CN2C)(C)O)C)O)C)C1)C InChI=1S/C28H47NO3/c1-17(23-10-11-26(2,32)16-29(23)5)25-24(31)15-22-20-7-6-18-14-19(30)8-12-27(18,3)21(20)9-13-28(22,25)4/h6,17,19-25,30-32H,7-16H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,25+,26-,27+,28+/m1/s1 (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol 445.36 131457 BXGC0033000 n.a C19H30O3 RPSMMZVJXWXNQX-BMHVKFLUSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2)O)C)C InChI=1S/C19H30O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h11-16,20-21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18+,19+/m0/s1 (3S,5S,8S,9S,10R,13R,14S,16S)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 306.22 99571961 BXGC0033001 16-Hydroxy-11-Oxocass-12-Ene C20H32O2 BTSFFSVCCBVQFJ-REDDJGESSA-N OCCC1=CC(=O)[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C20H32O2/c1-13-14(8-11-21)12-16(22)18-15(13)6-7-17-19(2,3)9-5-10-20(17,18)4/h12-13,15,17-18,21H,5-11H2,1-4H3/t13-,15-,17-,18+,20-/m0/s1 (1R,4aS,4bS,8aS,10aS)-2-(2-hydroxyethyl)-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one 304.24 71615306 CHEMBL2381687 BXGC0033002 n.a C23H30O6 YJHACFXKVFCHFP-ROUUACIJSA-N COc1cc(ccc1O)C[C@H]1COC(OC[C@@H]1Cc1ccc(c(c1)OC)O)(C)C InChI=1S/C23H30O6/c1-23(2)28-13-17(9-15-5-7-19(24)21(11-15)26-3)18(14-29-23)10-16-6-8-20(25)22(12-16)27-4/h5-8,11-12,17-18,24-25H,9-10,13-14H2,1-4H3/t17-,18-/m0/s1 402.2 BXGC0033003 Amarolide C20H28O6 UNWAHVGSROASNT-HXNJGWPRSA-N O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H](C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)C(=O)[C@H]3O)C)C)O InChI=1S/C20H28O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,16-17,21,24H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,16-,17+,19-,20+/m1/s1 364.19 460539 CHEMBL345221 BXGC0033004 n.a C17H24O4 IXUSCHCZPPDBLM-JYYAWHABSA-N CC(=O)O[C@@H]1C[C@@]2(C)CCCC(=C)[C@@H]2C[C@@H]1C(=C)C(=O)O InChI=1S/C17H24O4/c1-10-6-5-7-17(4)9-15(21-12(3)18)13(8-14(10)17)11(2)16(19)20/h13-15H,1-2,5-9H2,3-4H3,(H,19,20)/t13-,14+,15-,17-/m1/s1 292.17 BXGC0033005 Z-5-Decen-1-ol C10H20O WYPQHXVMNVEVEB-WAYWQWQTSA-N CCCC/C=C\CCCCO InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,11H,2-4,7-10H2,1H3/b6-5- (Z)-dec-5-en-1-ol 156.15 5365622 BXGC0033006 Scheffoleoside A C48H78O19 LGOPJRNHNGETGG-FTOKAHLBSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)C[C@H]([C@@H]([C@@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2 958.51 101675595 BXGC0033007 kaempferol 3-O-alpha-rhamnopyranosyl-(1-2)-beta-galactopyranoside C27H30O15 OHOBPOYHROOXEI-SRIOWEGGSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m0/s1 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 5487339 BXGC0033008 n.a C87H58O56 FLWOSPALDYFRIT-YUDQFNHXSA-N Oc1c(O)c2c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@H](COC(=O)c2c(c1O)[C@H]1c2c(O)c(O)c(c4c2C(=O)O[C@H]1[C@H]1OC(=O)c2c4c(O)c(O)c(c2c2c(C(=O)O[C@@]4([C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC4)cc(c(c1O)O)O)O)O)O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@@H]3[C@H]3 InChI=1S/C87H58O56/c88-14-1-9-21(49(100)43(14)94)22-10(2-15(89)44(95)50(22)101)79(124)142-75-73-70-35(34-39(82(127)138-70)30(58(109)67(118)62(34)113)29-38(84(129)141-73)28(56(107)65(116)57(29)108)25-13(5-18(92)47(98)53(25)104)80(125)143-86(75,131)8-134-76 1998.17 BXGC0033009 3Beta-O-Trans-Coumaroyl-Betulinic Acid C39H54O5 QYUWZMVAARIGMO-BQCSMZNZSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H54O5/c1-24(2)27-16-21-39(34(42)43)23-22-37(6)28(33(27)39)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-12,15,27-31,33,40H,1,13-14,16-23H2,2-7H3,(H,42,43)/b15-10+/t27-,28+,29-,30+,31-,33+,36-,37+, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 602.4 21580171 CHEMBL447408 BXGC0033010 n.a C18H24O2 CUKNCTXZVHPAHX-CFHLNLSMSA-N C/C=C\COCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C InChI=1S/C18H24O2/c1-5-6-8-20-9-7-16-12(2)10-15-11-13(3)18(19)17(15)14(16)4/h5-6,10,13H,7-9,11H2,1-4H3/b6-5-/t13-/m1/s1 272.18 BXGC0033011 Pentagalloylglucose C41H32O26 QJYNZEYHSMRWBK-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H [3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 940.12 374874 BXGC0033012 Bisdemalonylsalvianin C36H36O18 MLLMLJXCGLXOIJ-AQAMAIGXSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](C[O+]=C(C=Cc4ccc(c(c4)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C(=C2C=CC(=O)C=C2)O3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/ [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 757.2 5282161 BXGC0033013 13-Homo-13-oxa-6a,12a-dehydrodeguelin C23H20O7 CKHVKQDEOBZNIX-UHFFFAOYSA-N COc1cc2Oc3c(COc2cc1OC)oc1c(c3=O)ccc2c1C=CC(O2)(C)C InChI=1S/C23H20O7/c1-23(2)8-7-12-14(30-23)6-5-13-20(24)22-19(29-21(12)13)11-27-17-9-15(25-3)16(26-4)10-18(17)28-22/h5-10H,11H2,1-4H3 408.12 10092854 CHEMBL464655 BXGC0033014 (1R,2S)-1-(3-Methoxy-4-hydroxyphenyl)-2-(beta-D-glucopyranosyloxy)-1,3-propanediol C16H24O10 UKYKCLFPJXHNON-VLUPQUSQSA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O10/c1-24-9-4-7(2-3-8(9)19)12(20)10(5-17)25-16-15(23)14(22)13(21)11(6-18)26-16/h2-4,10-23H,5-6H2,1H3/t10-,11+,12+,13+,14-,15+,16+/m0/s1 (2R,3R,4S,5S,6R)-2-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 376.14 24862424 CHEMBL466729 BXGC0033015 n.a C14H14O2 PXXODURIRUMBCC-UHFFFAOYSA-N Oc1ccc(cc1)Cc1ccc(c(c1)C)O InChI=1S/C14H14O2/c1-10-8-12(4-7-14(10)16)9-11-2-5-13(15)6-3-11/h2-8,15-16H,9H2,1H3 4-[(4-hydroxyphenyl)methyl]-2-methylphenol 214.1 20504279 BXGC0033016 5,6,4'-trihydroxy-7,3'-dimethoxyflavone C17H14O7 LRUIASUJJNMESX-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)OC InChI=1S/C17H14O7/c1-22-12-5-8(3-4-9(12)18)11-6-10(19)15-13(24-11)7-14(23-2)16(20)17(15)21/h3-7,18,20-21H,1-2H3 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one 330.07 10359254 BXGC0033017 cyclopentenone C5H6O BZKFMUIJRXWWQK-UHFFFAOYSA-N C1CC=CC1=O InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2 cyclopent-2-en-1-one 82.04 13588 CHEMBL52190 BXGC0033018 (20alpha)-2alpha,3beta,23-Trihydroxytaraxastera-12,19(29)-diene-28-oic acid beta-D-glucopyranosyl ester C36H56O10 VOJUDERLBZKDIW-QTQRDGPNSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C)[C@@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18,21-30,37-43H,2,8-17H2,1,3-6H3/t18-,21-,22-,23-,24-,25-,26-,27+,28-,29+,30+,32+,33+ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 648.39 101106492 BXGC0033019 Dalpanitin C22H22O11 GSFDOOHGKOHDEL-LWMOOPSISA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(c(c1)OC)O)O InChI=1S/C22H22O11/c1-31-13-4-8(2-3-10(13)24)9-7-32-21-15(17(9)27)11(25)5-12(26)16(21)22-20(30)19(29)18(28)14(6-23)33-22/h2-5,7,14,18-20,22-26,28-30H,6H2,1H3/t14-,18-,19+,20-,22+/m1/s1 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 462.12 20831111 BXGC0033020 coniferin C16H22O8 SFLMUHDGSQZDOW-FAOXUISGSA-N OC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol 342.13 5280372 50269612 CHEMBL459056 BXGC0033021 Demethoxymatteucinol C17H16O4 HAIHGFWQOPJMPV-ZDUSSCGKSA-N Cc1c2O[C@@H](CC(=O)c2c(c(c1O)C)O)c1ccccc1 InChI=1S/C17H16O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,13,19-20H,8H2,1-2H3/t13-/m0/s1 (2S)-5,7-dihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydrochromen-4-one 284.1 180550 CHEMBL53439 BXGC0033022 22,23-Dihydroergosterol C28H46O ZKQRGSXITBHHPC-NIXHDHKMSA-N O[C@H]1CC[C@]2(C(=CC=C3[C@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26+,27-,28+/m0/s1 398.35 13326939 BXGC0033023 n.a C12H22O11 DRQXUCVJDCRJDB-CDAJPVIBSA-N OC[C@@H]1O[C@]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)(O)CO InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)22-10-7(17)5(2-14)23-12(10,20)3-15/h4-11,13-20H,1-3H2/t4-,5+,6-,7+,8-,9-,10+,11-,12-/m1/s1 (2R,3R,4R,5S,6R)-2-[(2R,3S,4S,5S)-2,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 342.12 23304723 BXGC0033024 beta-apo-8'-carotenal C30H40O DFMMVLFMMAQXHZ-DOKBYWHISA-N O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal 416.31 5478003 BXGC0033025 2-carene C10H16 IBVJWOMJGCHRRW-UHFFFAOYSA-N CC1=CC2C(CC1)C2(C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3 4,7,7-trimethylbicyclo[4.1.0]hept-4-ene 136.13 79044 CHEMBL2286984 BXGC0033026 Isomorellic acid C33H36O8 COVMVPHACFXMAX-PZMZKOKMSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5CC3C(OC4(C/C=C(/C(=O)O)\C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10+/t18-,22?,32?,33-/m1/s1 560.24 6419329 BXGC0033027 Rehmaglutin A C9H14O5 QMQZZRSFTSGWJA-FJYMVOSHSA-N O[C@H]1[C@@H]2CCO[C@H]3[C@@H]2[C@]([C@@H]1O)(O)CO3 InChI=1S/C9H14O5/c10-6-4-1-2-13-8-5(4)9(12,3-14-8)7(6)11/h4-8,10-12H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1 202.08 5320903 50429449 CHEMBL2332356 BXGC0033028 2,9-Dimethoxy-1H-4,10b-diazafluoranthene-1-one C16H12N2O3 BXTLMKOBHNVVRB-UHFFFAOYSA-N COc1ccc2c(c1)n1c(=O)c(OC)cc3c1c2ccn3 InChI=1S/C16H12N2O3/c1-20-9-3-4-10-11-5-6-17-12-8-14(21-2)16(19)18(15(11)12)13(10)7-9/h3-8H,1-2H3 280.08 86176124 BXGC0033029 Ginsenoyne G C19H28O3 UDOFLRJQZVKUBL-JLMCIHFGSA-N CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(OC(=O)C)CC InChI=1S/C19H28O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h17-19H,4-8,11,14-15H2,1-3H3/t17?,18-,19+/m0/s1 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-yl acetate 304.2 101618813 BXGC0033030 RAFFINOSE C18H32O16 MUPFEKGTMRGPLJ-DSUVSBNISA-N OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18-/m1/s1 (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 11005647 BXGC0033031 Isoxestospongesterol C31H52O FCNPAHAMCOHEQW-QEHLDDBUSA-N CC/C(=C\C)/C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)(C)C InChI=1S/C31H52O/c1-8-22(9-2)29(4,5)17-14-21(3)26-12-13-27-25-11-10-23-20-24(32)15-18-30(23,6)28(25)16-19-31(26,27)7/h8,10,21,24-28,32H,9,11-20H2,1-7H3/b22-8+/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyl-5,5-dimethyloct-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 440.4 52931354 BXGC0033032 Sinapyl alcohol C11H14O4 LZFOPEXOUVTGJS-ARJAWSKDSA-N OC/C=C\c1cc(OC)c(c(c1)OC)O InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3- 4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol 210.09 10130521 BXGC0033033 n.a C21H22O6 QPOYBNQNDNYUEU-GOSISDBHSA-N COc1cc2O[C@H](Cc2c(c1C(=O)C=Cc1ccc(cc1)O)O)C(O)(C)C InChI=1S/C21H22O6/c1-21(2,25)18-10-14-16(27-18)11-17(26-3)19(20(14)24)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/t18-/m1/s1 370.14 BXGC0033034 Ginsenoside Ia C43H74O14 LFUJTPIMABONBF-OFHZBHPZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)[C@@](C)(O)C[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H74O14/c1-21(2)11-10-14-43(9,57-36-34(52)32(50)30(48)25(19-45)55-36)22-12-16-40(6)28(22)23(46)17-26-39(5)15-13-27(38(3,4)37(39)42(8,53)20-41(26,40)7)56-35-33(51)31(49)29(47)24(18-44)54-35/h11,22-37,44-53H,10,12-20H2,1-9H3/t22-,23+,24+,25+,26+, (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,6,8,10,14-hexamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]ph 814.51 101142619 BXGC0033035 n.a C23H28O10 PTMFWXXHLUSFEC-AWAQQNJZSA-N OC[C@H]1O[C@@H](Oc2c(ccc(c2OC)OC)[C@@H]2COc3c(C2)ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O10/c1-29-15-6-5-14(12-7-11-3-4-13(25)8-16(11)31-10-12)21(22(15)30-2)33-23-20(28)19(27)18(26)17(9-24)32-23/h3-6,8,12,17-20,23-28H,7,9-10H2,1-2H3/t12-,17+,18+,19-,20+,23-/m0/s1 464.17 BXGC0033036 n.a C58H72O33 XFVMNOJLRUSDGN-SNHCWFMLSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c InChI=1S/C58H72O33/c1-25(63)79-23-36-49(85-38(67)17-11-26-8-13-29(64)14-9-26)50(87-56-47(76)44(73)48(35(22-62)83-56)86-54-45(74)42(71)39(68)32(19-59)81-54)51(88-55-46(75)43(72)40(69)33(20-60)82-55)57(84-36)91-58(24-80-37(66)16-12-27-10-15-30(65)31(18-27)7 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4, 1296.4 10351465 BXGC0033037 lepetine C24H35NO4 WYDGCJLTZZIEHA-REUGTSDXSA-N CCN1CC2(C)CCC(C34[C@H]1[C@@H](C[C@@H]23)C12[C@H]4[C@@H](OC(=O)C)[C@@H](CC1)C(=C)[C@H]2O)O InChI=1S/C24H35NO4/c1-5-25-11-22(4)8-7-17(27)24-16(22)10-15(20(24)25)23-9-6-14(12(2)21(23)28)18(19(23)24)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3/t14-,15+,16-,17?,18-,19+,20+,21+,22?,23?,24?/m0/s1 401.26 24892896 BXGC0033038 n.a C27H40O5 FHPONZLVKCONKB-BFAIFFOISA-N C=C1CO[C@]2([C@@H](C1)O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C InChI=1S/C27H40O5/c1-14-9-23(30)27(31-13-14)15(2)24-21(32-27)12-20-18-6-5-16-10-17(28)11-22(29)26(16,4)19(18)7-8-25(20,24)3/h5,15,17-24,28-30H,1,6-13H2,2-4H3/t15-,17+,18+,19+,20+,21-,22+,23+,24-,25-,26-,27-/m0/s1 444.29 BXGC0033039 n.a C23H28O8 QLEYCCSZYVKRKW-WCJKSRRJSA-N OC[C@H]1[C@H](CO[C@H]1c1ccc(c(c1)OC)OC)C(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)22-15(11-24)16(12-31-22)21(25)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3/t15-,16-,22-/m0/s1 432.18 BXGC0033040 n.a C17H13NO3 QENJHNQGWYKNJB-HNNXBMFYSA-N COc1c(O)cc2c3c1c1ccccc1C(=O)[C@H]3NC=C2 InChI=1S/C17H13NO3/c1-21-17-12(19)8-9-6-7-18-15-13(9)14(17)10-4-2-3-5-11(10)16(15)20/h2-8,15,18-19H,1H3/t15-/m0/s1 279.09 BXGC0033041 Foliasalacioside E1 C24H42O11 DWLFFQXZOCCORJ-YEYMAEABSA-N C[C@H](CCC1=C(C)C[C@@H](CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C24H42O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1S)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 506.27 101843545 BXGC0033042 Suffruticoside D C27H32O16 RUAYDWCAPDNACJ-NFEAGSSZSA-N COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)C InChI=1S/C27H32O16/c1-10(28)13-4-3-12(38-2)7-17(13)41-27-23(36)21(34)24(43-25(37)11-5-14(29)19(32)15(30)6-11)18(42-27)9-40-26-22(35)20(33)16(31)8-39-26/h3-7,16,18,20-24,26-27,29-36H,8-9H2,1-2H3/t16-,18+,20-,21+,22+,23+,24+,26-,27+/m0/s1 [(2R,3S,4R,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-4,5-dihydroxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate 612.17 5321547 BXGC0033043 Quadrone C15H20O3 BBIDMUQZCCGABN-UXSWQMMLSA-N O=C1OC[C@H]2[C@]34[C@@H]1CC[C@@H]([C@@H]4CC2=O)C(C3)(C)C InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m0/s1 248.14 442299 CHEMBL509106 BXGC0033044 Gallagic acid C28H14O18 ZASJRRFAYSNSHU-UHFFFAOYSA-N Oc1c(O)c2oc(=O)c3c4c2c(c1c1c(cc(c(c1O)O)O)C(=O)O)c(=O)oc4c(c(c3c1c(cc(c(c1O)O)O)C(=O)O)O)O InChI=1S/C28H14O18/c29-5-1-3(25(39)40)7(17(33)15(5)31)9-13-11-12-14(28(44)46-23(11)21(37)19(9)35)10(20(36)22(38)24(12)45-27(13)43)8-4(26(41)42)2-6(30)16(32)18(8)34/h1-2,29-38H,(H,39,40)(H,41,42) 638.02 14754405 BXGC0033045 Anastatin A C21H14O7 DBSPNTHFWOUQFX-HNNXBMFYSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c2c(o1)cc(c(c2)O)O InChI=1S/C21H14O7/c22-10-3-1-9(2-4-10)15-7-14(25)20-18(27-15)8-17-19(21(20)26)11-5-12(23)13(24)6-16(11)28-17/h1-6,8,15,22-24,26H,7H2/t15-/m0/s1 (2S)-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-[1]benzofuro[3,2-g]chromen-4-one 378.07 10134240 CHEMBL9167 BXGC0033046 n.a C28H28O11 QACRJXSXSVUOFZ-IKTLPBAJSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C\c1ccc(cc1)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5-/t20-,24-,25+,27+,28-/m1/s1 540.16 BXGC0033047 n.a C25H24O12 KRZBCHWVBQOTNZ-HKQDWDTQSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3-,8-4+/t19-,20-,23+,25-/m1/s1 516.13 BXGC0033048 n.a C15H10N2O2 NGLFCPGASUBUBB-UHFFFAOYSA-N OCc1cc2nccc3c2n(c1=O)c1ccccc31 InChI=1S/C15H10N2O2/c18-8-9-7-12-14-11(5-6-16-12)10-3-1-2-4-13(10)17(14)15(9)19/h1-7,18H,8H2 250.07 86249531 CHEMBL3401851 BXGC0033049 oliveridine C19H19NO4 HKTOYUUCGONYEC-ROUUACIJSA-N COc1ccc2c(c1)[C@H](O)[C@@H]1c3c2c2OCOc2cc3CCN1C InChI=1S/C19H19NO4/c1-20-6-5-10-7-14-19(24-9-23-14)16-12-4-3-11(22-2)8-13(12)18(21)17(20)15(10)16/h3-4,7-8,17-18,21H,5-6,9H2,1-2H3/t17-,18-/m0/s1 325.13 13891891 CHEMBL506088 BXGC0033050 Dihydrofukinolide C22H32O6 RLFYIIYBXGSPOM-NBSMJHIWSA-N CC[C@H](C(=O)OC1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)C)[C@]1(C2)C(=O)OCC1=C)C)C)C InChI=1S/C22H32O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h12-13,16-18H,4,7-11H2,1-3,5-6H3/t12-,13+,16?,17-,18-,21-,22-/m1/s1 [(2R,3R,3aR,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2R)-2-methylbutanoate 392.22 5316717 BXGC0033051 n.a C26H43NO6 FLCYLPQGSMGINE-UJWYFFHYSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](CC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC InChI=1S/C26H43NO6/c1-6-15-21-23(13-28)9-8-18(32-4)25(21)16-10-14-17(31-3)11-24(29,19(16)20(14)33-5)26(15,30)22(25)27(7-2)12-23/h14-22,28-30H,6-13H2,1-5H3/t14-,15+,16-,17+,18+,19-,20+,21-,22+,23+,24-,25+,26-/m1/s1 465.31 BXGC0033052 1,6-Digalloyl-2-cinnamoyl-glucose C29H26O15 AKNNKSLRUQXXCZ-MUZYTARRSA-N O=C(O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)/C=C/c1ccccc1 InChI=1S/C29H26O15/c30-16-8-14(9-17(31)22(16)35)27(39)41-12-20-24(37)25(38)26(43-21(34)7-6-13-4-2-1-3-5-13)29(42-20)44-28(40)15-10-18(32)23(36)19(33)11-15/h1-11,20,24-26,29-33,35-38H,12H2/b7-6+/t20-,24-,25+,26-,29+/m1/s1 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 614.13 6325082 BXGC0033053 N-Methyltyramine C9H13NO AXVZFRBSCNEKPQ-UHFFFAOYSA-O Oc1ccc(cc1)CC[NH2+]C InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1 2-(4-hydroxyphenyl)ethyl-methylazanium 152.11 25202330 BXGC0033054 1,7,8-Trimethoxy-2,3-(methylenebisoxy)xanthone C17H14O7 SKKVGEYOXAYAOP-UHFFFAOYSA-N COc1ccc2c(c1OC)c(=O)c1c(o2)cc2c(c1OC)OCO2 InChI=1S/C17H14O7/c1-19-9-5-4-8-12(15(9)20-2)14(18)13-10(24-8)6-11-16(17(13)21-3)23-7-22-11/h4-6H,7H2,1-3H3 8,9,11-trimethoxy-[1,3]dioxolo[4,5-b]xanthen-10-one 330.07 10065197 BXGC0033055 Carvomenthol C10H20O ULJXKUJMXIVDOY-GUBZILKMSA-N CC([C@H]1CC[C@@H]([C@H](C1)O)C)C InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)10(11)6-9/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m0/s1 (1S,2S,5S)-2-methyl-5-propan-2-ylcyclohexan-1-ol 156.15 6432473 BXGC0033056 n.a C17H22O BVVCAUWTOOENBU-LYBYXUKMSA-N C=CCCCCC/C=C\[C@H](C#CC#C/C=C/C)O InChI=1S/C17H22O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h3-4,6,14,16-18H,1,5,7,9-10,12H2,2H3/b6-4+,16-14-/t17-/m0/s1 242.17 BXGC0033057 bryophyllin A C26H32O8 BMRNQSAXDJQXEL-BGJAGFQLSA-N O=C[C@@]12[C@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@](O3)(O4)C InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1 472.21 5488801 CHEMBL521354 BXGC0033058 4-ethyltoluene C9H12 JRLPEMVDPFPYPJ-UHFFFAOYSA-N CCc1ccc(cc1)C InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3 1-ethyl-4-methylbenzene 120.09 12160 CHEMBL195384 BXGC0033059 Farnesene C15H24 JSNRRGGBADWTMC-UHFFFAOYSA-N C=CC(=C)CCC=C(CCC=C(C)C)C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3 7,11-dimethyl-3-methylidenedodeca-1,6,10-triene 204.19 10407 BXGC0033060 Isoduartin C18H20O6 BHZCUYWXAHPWFV-UHFFFAOYSA-N COc1c(OC)ccc(c1O)C1COc2c(C1)ccc(c2OC)O InChI=1S/C18H20O6/c1-21-14-7-5-12(15(20)18(14)23-3)11-8-10-4-6-13(19)17(22-2)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3 3-(2-hydroxy-3,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol 332.13 10065329 CHEMBL510553 BXGC0033061 n.a C30H52O3 RQBNSDSKUAGBOI-AWIOVYJHSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24+,27+,28-,29-,30+/m1/s1 460.39 BXGC0033062 n.a C32H40O8 SDGDWRYYHQOQOJ-BGTBOBPYSA-N O=C(O[C@@H]1[C@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)[C@@]1(CC[C@H]3[C@H](C=C(C2=O)C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/t19-,23+,24+,26-,27-,29-,31-,32-/m1/s1 552.27 BXGC0033063 3,4abeta,5beta-Trimethyl-4beta-methoxy-6beta,9aalpha-dihydroxy-4a,5,6,7,8,8abeta,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one C16H24O5 PVRCOBIICILOMH-IGYZHFJTSA-N CO[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O InChI=1S/C16H24O5/c1-8-12-13(20-4)15(3)9(2)11(17)6-5-10(15)7-16(12,19)21-14(8)18/h9-11,13,17,19H,5-7H2,1-4H3/t9-,10+,11-,13+,15+,16+/m0/s1 (4S,4aS,5R,6S,8aR,9aR)-6,9a-dihydroxy-4-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one 296.16 10780264 BXGC0033064 7''-O-Methylsciadopitysin C34H26O10 VXQYICLHHMETFH-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)OC)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C34H26O10/c1-39-19-8-5-17(6-9-19)27-15-24(37)33-25(38)16-29(42-4)31(34(33)44-27)21-11-18(7-10-26(21)41-3)28-14-23(36)32-22(35)12-20(40-2)13-30(32)43-28/h5-16,35,38H,1-4H3 5-hydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 594.15 5490003 CHEMBL378516 BXGC0033065 (25S)-3beta-[2-O,4-O-Bis(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]spirosta-5-ene-27-ol C45H72O17 IGGJLWGOQNBJHC-OKJXOJKZSA-N OC[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C InChI=1S/C45H72O17/c1-19-30-28(62-45(19)13-8-22(16-46)18-55-45)15-27-25-7-6-23-14-24(9-11-43(23,4)26(25)10-12-44(27,30)5)58-42-39(61-41-36(53)34(51)32(49)21(3)57-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)20(2)56-40/h6,19-22,24-42,46-54H,7-18H2,1- 884.48 44575741 CHEMBL450855 BXGC0033066 7alpha,29-Dihydroxyfriedelane-3-one C30H50O3 PZSJICZDOBQORJ-FEKRVAFOSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)[C@H](O)C[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)C InChI=1S/C30H50O3/c1-19-20(32)8-9-22-27(4)13-15-29(6)23-17-25(2,18-31)10-11-26(23,3)12-14-30(29,7)24(27)21(33)16-28(19,22)5/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1 (4R,4aS,6R,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bS)-6-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 458.38 50924380 BXGC0033067 Ramalic acid C18H18O7 GEZCJRBINSDUSC-UHFFFAOYSA-N COc1cc(C)c(c(c1C)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O InChI=1S/C18H18O7/c1-8-5-11(7-12(19)14(8)17(21)22)25-18(23)15-9(2)6-13(24-4)10(3)16(15)20/h5-7,19-20H,1-4H3,(H,21,22) 2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-6-methylbenzoic acid 346.11 5320886 BXGC0033068 n.a C30H46O3 TTYAJXXKGDEWSY-WFCUGJLESA-N O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3C[C@](C)(CC[C@@]3(CC[C@@]12C)C)C(=O)O)C)C InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,21-23,31H,10-18H2,1-7H3,(H,32,33)/t21-,22-,23+,26-,27+,28+,29-,30-/m1/s1 454.34 BXGC0033069 mundulinol C25H26O5 UNYRLLNPZQFKTP-FCHUYYIVSA-N CC(=CCc1c2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c2c1OC(C)(C)C=C2)O)O)C InChI=1S/C25H26O5/c1-14(2)10-11-17-23-16(12-13-25(3,4)30-23)19(26)18-20(27)21(28)22(29-24(17)18)15-8-6-5-7-9-15/h5-10,12-13,21-22,26,28H,11H2,1-4H3/t21-,22+/m0/s1 (7R,8R)-5,7-dihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one 406.18 10363971 CHEMBL491693 BXGC0033070 linderane C15H16O4 KBMSVODXFLAQNJ-DXGHHDSJSA-N C/C/1=C\CC[C@@]23O[C@H]3[C@H](c3c(C1)occ3C)OC2=O InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1 260.1 6915739 CHEMBL1079723 BXGC0033071 n.a C31H44O13 QNZKMXZEWFNNMW-YABDDXQGSA-N OC[C@H]1O[C@@H](O[C@H]([C@]2(C)CC[C@H]3[C@@]([C@@]42O[C@@H]4C(=O)O)(C)C(=O)C[C@@H]2[C@]3(C)[C@](C)(O)OC2(C)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H44O13/c1-26(2)17-11-18(33)29(5)16(28(17,4)30(6,39)44-26)7-9-27(3,31(29)23(43-31)24(37)38)22(14-8-10-40-13-14)42-25-21(36)20(35)19(34)15(12-32)41-25/h8,10,13,15-17,19-23,25,32,34-36,39H,7,9,11-12H2,1-6H3,(H,37,38)/t15-,16-,17+,19-,20+,21-,22+, 624.28 BXGC0033072 20R,24R-Epoxy-25-dammaren-3-one C30H48O2 MPFMZABILBNGEL-FSFABWMTSA-N CC(=C)[C@@H]1CCC(O1)(C)C1CCC2(C1CCC1[C@@]2(C)CCC2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H48O2/c1-19(2)22-12-18-30(8,32-22)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(31)26(3,4)23(27)13-17-29(24,28)7/h20-24H,1,9-18H2,2-8H3/t20?,21?,22-,23?,24?,27-,28?,29+,30?/m0/s1 (8R,10R)-4,4,8,10,14-pentamethyl-17-[(5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 440.37 5317136 BXGC0033073 n.a C22H34O3 KEQVPNIOSICVBG-HOIFWPIMSA-N CO[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2O)OC)C InChI=1S/C22H34O3/c1-13(2)14-11-15-16(24-6)12-17-21(3,4)9-8-10-22(17,5)18(15)19(23)20(14)25-7/h11,13,16-17,23H,8-10,12H2,1-7H3/t16-,17-,22-/m0/s1 (4bS,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol 346.25 21159045 BXGC0033074 Ligujapone C14H16O2 UZKOTPOLHDUORI-JTQLQIEISA-N CC(=C)[C@@H]1CC(=O)c2c(C1)c(C)c(cc2)O InChI=1S/C14H16O2/c1-8(2)10-6-12-9(3)13(15)5-4-11(12)14(16)7-10/h4-5,10,15H,1,6-7H2,2-3H3/t10-/m0/s1 (3S)-6-hydroxy-5-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-one 216.12 5325815 BXGC0033075 isochavicol C9H10O UMFCIIBZHQXRCJ-NSCUHMNNSA-N C/C=C/c1ccc(cc1)O InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2-7,10H,1H3/b3-2+ 134.07 5474441 50017832 CHEMBL163297 BXGC0033076 (22E)-7alpha-Hydroperoxystigmasta-5,22-diene-3beta-ol C29H48O3 MOIWXUZVOAWCDV-KQASBSEXSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](OO)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)32-31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1 (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7-hydroperoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 444.36 15481896 BXGC0033077 Isosaponarin C27H30O15 SFNFQCXADNWOCI-QSKBEBRPSA-N OCC1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)O)C([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(41-15)18-12(31)6-14-17(21(18)34)11(30)5-13(40-14)9-1-3-10(4-2-9)39-27-25(38)23(36)20(33)16(8-29)42-27/h1-6,15-16,19-20,22-29,31-38H,7-8H2/t15?,16?,19-,20-,22+,23+,24?,25?,26+,27-/m1/s1 5,7-dihydroxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 594.16 44257768 BXGC0033078 montrouxanthone C23H24O6 AUVRDSMLKZAONH-NTUHNPAUSA-N C/C(=C\Cc1c(O)cc(c2c1oc1c(O)c(O)ccc1c2=O)O)/CCC=C(C)C InChI=1S/C23H24O6/c1-12(2)5-4-6-13(3)7-8-14-17(25)11-18(26)19-20(27)15-9-10-16(24)21(28)23(15)29-22(14)19/h5,7,9-11,24-26,28H,4,6,8H2,1-3H3/b13-7+ 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxyxanthen-9-one 396.16 102369759 BXGC0033079 Hennadiol C30H50O2 ZNUAKACHFYTNFX-QGTGJCAVSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 442.38 489919 CHEMBL518390 BXGC0033080 methyl (Z)-pentadec-8-enoate C16H30O2 MRBKPSJRLSTYOZ-HJWRWDBZSA-N CCCCCC/C=C\CCCCCCC(=O)OC InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h8-9H,3-7,10-15H2,1-2H3/b9-8- methyl (Z)-pentadec-8-enoate 254.22 5352982 BXGC0033081 n.a C23H32O4 YKNFYZLEJAATOF-YADHBBJMSA-N O[C@@H]1CCC(=O)[C@@H](C1=O)C(=O)CCCCCCCCCCc1ccccc1 InChI=1S/C23H32O4/c24-19(22-20(25)16-17-21(26)23(22)27)15-11-6-4-2-1-3-5-8-12-18-13-9-7-10-14-18/h7,9-10,13-14,21-22,26H,1-6,8,11-12,15-17H2/t21-,22+/m1/s1 372.23 BXGC0033082 gorgosterol C30H50O YRPMZHRSQIFCLR-LMHMAWOPSA-N O[C@H]1CCC2(C(=CCC3C2CCC2(C3CCC2C(C2CC2(C)C(C(C)C)C)C)C)C1)C InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?,29?,30?/m0/s1 (3S)-10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 6432307 BXGC0033083 5-Methyl-24-hydroxytriacontane-4-ene-27-one C31H60O2 RDZHHDNYRRATFQ-RMLRFSFXSA-N CCC/C=C(/CCCCCCCCCCCCCCCCCCC(CCC(=O)CCC)O)\C InChI=1S/C31H60O2/c1-4-6-24-29(3)25-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-26-31(33)28-27-30(32)23-5-2/h24,31,33H,4-23,25-28H2,1-3H3/b29-24+ (E)-7-hydroxy-26-methyltriacont-26-en-4-one 464.46 101041119 BXGC0033084 Benzylcarbamic Acid C8H9NO2 RRIWSQXXBIFKQM-UHFFFAOYSA-N OC(=O)NCc1ccccc1 InChI=1S/C8H9NO2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11) benzylcarbamic acid 151.06 230054 BXGC0033085 4-Hydroxybenzaldehyde rhamnoside C13H16O6 KTBXFUXBVKOEDM-HPMQQCADSA-N O=Cc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C13H16O6/c1-7-10(15)11(16)12(17)13(18-7)19-9-4-2-8(6-14)3-5-9/h2-7,10-13,15-17H,1H3/t7-,10-,11+,12+,13-/m0/s1 4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzaldehyde 268.09 11777785 BXGC0033086 3,5-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One C15H10O5 ZLNYYIOAMRCRGD-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2cccc(c2c(=O)c1O)O InChI=1S/C15H10O5/c16-9-6-4-8(5-7-9)15-14(19)13(18)12-10(17)2-1-3-11(12)20-15/h1-7,16-17,19H 3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 270.05 5393154 CHEMBL2024312 BXGC0033087 n.a C44H70O15 HCCNENQXPLRPCN-RFCMOCHSSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H70O15/c1-21(46)55-20-25-31(49)33(51)34(52)36(57-25)58-29-12-13-41(6)26(40(29,4)5)11-14-42(7)27(41)10-9-22-23-17-39(2,3)15-16-44(23,28(47)18-43(22,42)8)38(54)59-37-35(53)32(50)30(48)24(19-45)56-37/h9,23-37,45,47-53H,10-20H2,1-8H3/t23-,24+,25+, 838.47 BXGC0033088 7-Hydroxy-5,8-Dimethoxyflavone C17H14O5 NZOUUYOSKJFMKB-UHFFFAOYSA-N COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)OC InChI=1S/C17H14O5/c1-20-14-9-12(19)16(21-2)17-15(14)11(18)8-13(22-17)10-6-4-3-5-7-10/h3-9,19H,1-2H3 7-hydroxy-5,8-dimethoxy-2-phenylchromen-4-one 298.08 14825644 BXGC0033089 Falcarindiol C17H24O2 QWCNQXNAFCBLLV-YWALDVPYSA-N CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1 (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol 260.18 5281148 50071370 CHEMBL69018 BXGC0033090 Rubiyunnanol B C30H48O2 DZVKARMRCYPKBK-CUOZZFPSSA-N O[C@H]1C[C@@H]2[C@](C3=CC[C@]4([C@@]([C@H]13)(C)CC[C@@]1(C4=CC[C@H]1C(C)C)C)C)(C)CC[C@@H](C2(C)C)O InChI=1S/C30H48O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h10-11,18-19,21,23-25,31-32H,9,12-17H2,1-8H3/t19-,21-,23-,24-,25-,27+,28-,29+,30-/m0/s1 (3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13-dodecahydrocyclopenta[a]chrysene-6,9-diol 440.37 56599864 CHEMBL1835873 BXGC0033091 n.a C52H86O24 WOFWWJPTFHNFJK-KCYIJPRBSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]([C@@]23C)CC[C@]2([C@@H]4C[C@H]3[C@@H]2[C@H](C)[C@@](O3)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C InChI=1S/C52H86O24/c1-20(19-68-46-41(64)38(61)35(58)29(16-53)70-46)9-12-52(67-6)21(2)33-28(76-52)15-27-25-8-7-23-13-24(56)14-32(51(23,5)26(25)10-11-50(27,33)4)73-49-45(40(63)37(60)31(18-55)72-49)75-48-43(66)44(34(57)22(3)69-48)74-47-42(65)39(62)36(59)30(1 1094.55 BXGC0033092 n.a C24H24O13 UAMQTTPOILAAME-INYUSLALSA-N OC[C@@H]1O[C@H](O[C@@H](C(=O)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H24O13/c1-9(34-24-22(32)21(31)20(30)18(8-25)37-24)23(33)35-11-5-14(28)19-15(29)7-16(36-17(19)6-11)10-2-3-12(26)13(27)4-10/h2-7,9,18,20-22,24-28,30-32H,8H2,1H3/t9-,18+,20+,21-,22+,24+/m1/s1 520.12 BXGC0033093 2,4,6-Tri-O-galloyl-beta-gulucose C27H24O18 LMYPJDRBDUBCIH-RVCQYGEOSA-N O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(38)42-7-17-22(44-25(39)9-3-13(30)19(35)14(31)4-9)21(37)23(27(41)43-17)45-26(40)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-37,41H,7H2/t17-,21+,22-,23-,27-/m1/s1 [(2R,3S,4S,5R,6R)-4,6-dihydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.1 101460799 BXGC0033094 rollimusin C37H66O8 AFKUAQRKQMVATG-UHYBWJLZSA-N CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCCCCCC1=CC(OC1=O)C)O)O)O)O InChI=1S/C37H66O8/c1-3-4-5-10-16-30(39)19-14-21-32(41)34-23-25-36(45-34)35-24-22-33(44-35)31(40)20-13-12-18-29(38)17-11-8-6-7-9-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27?,29?,30?,31-,32+,33-,34-,35-,36-/m1/s1 4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-8,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one 638.48 10054892 BXGC0033095 beta-Vetivone C15H22O ISLOGSAEQNKPGG-DOMZBBRYSA-N O=C1C[C@@H](C)[C@@]2(C(=C1)C)CCC(=C(C)C)C2 InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12H,5-6,8-9H2,1-4H3/t12-,15+/m1/s1 (5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-one 218.17 442406 BXGC0033096 Oleracein D C31H37NO17 GRIGERORCOQKIJ-PYCQGYPLSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)N2[C@@H](Cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H37NO17/c1-45-19-6-12(2-4-17(19)46-30-27(41)25(39)23(37)20(10-33)48-30)3-5-22(36)32-14-9-18(16(35)8-13(14)7-15(32)29(43)44)47-31-28(42)26(40)24(38)21(11-34)49-31/h2-6,8-9,15,20-21,23-28,30-31,33-35,37-42H,7,10-11H2,1H3,(H,43,44)/b5-3+/t15-,20+ (2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid 695.21 21574475 CHEMBL3739685 BXGC0033097 n.a C8H14 BAGSBIKCNLYDJO-QMMMGPOBSA-N CC[C@@H]1CCCC=C1 InChI=1S/C8H14/c1-2-8-6-4-3-5-7-8/h4,6,8H,2-3,5,7H2,1H3/t8-/m0/s1 110.11 BXGC0033098 Lantaiursolic acid C35H56O5 VNSKBPUANWSMPF-UHFFFAOYSA-N CC(CC(=O)OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CCC1(C2C(C)(O)C(C)CC1)C(=O)O)C)C)C InChI=1S/C35H56O5/c1-21(2)20-27(36)40-26-14-15-31(6)24(30(26,4)5)13-16-33(8)25(31)11-10-23-28-34(9,39)22(3)12-17-35(28,29(37)38)19-18-32(23,33)7/h10,21-22,24-26,28,39H,11-20H2,1-9H3,(H,37,38) 1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 556.41 5318933 BXGC0033099 Methyl calvatate C9H7N3O3 QDHKYOBUPUKGPM-UHFFFAOYSA-N COC(=O)c1ccc(cc1)N(=NC#N)=O InChI=1S/C9H7N3O3/c1-15-9(13)7-2-4-8(5-3-7)12(14)11-6-10/h2-5H,1H3 cyanoimino-(4-methoxycarbonylphenyl)-oxidoazanium 205.05 5319539 BXGC0033100 Isocorydine N-oxide C20H23NO5 AGIAQPIYGHUVMY-JRTLGTJJSA-N COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)N(=O)(C)CC3 InChI=1S/C20H23NO5/c1-21(23)8-7-12-10-15(25-3)20(26-4)18-16(12)13(21)9-11-5-6-14(24-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-,21?/m0/s1 (6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-11-ol 357.16 71587071 BXGC0033101 4,2',4'-Trihydroxy-3'-[(2R)-2-hydroxy-3-methylene-7-methyl-6-octenyl]chalcone C25H28O5 CYHUVDXNYPUGML-GPOLZQFCSA-N CC(=CCCC(=C)[C@@H](Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)O)C InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)24(29)15-21-23(28)14-12-20(25(21)30)22(27)13-9-18-7-10-19(26)11-8-18/h5,7-14,24,26,28-30H,3-4,6,15H2,1-2H3/b13-9+/t24-/m1/s1 (E)-1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-7-methyl-3-methylideneoct-6-enyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 408.19 122398175 BXGC0033102 Volemitol C7H16O7 OXQKEKGBFMQTML-KVTDHHQDSA-N OC[C@H]([C@H](C([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1 (2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol 212.09 441439 BXGC0033103 amurensin H C28H20O6 MTRJOEZPTJRJOB-DAFODLJHSA-N Oc1ccc(cc1)/C=C/c1cc(O)cc2c1c(c1cc(O)cc(c1)O)c(o2)c1ccc(cc1)O InChI=1S/C28H20O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,29-33H/b4-1+ 5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-3-yl]benzene-1,3-diol 452.13 9803898 BXGC0033104 NEOBRITANNILACTONE B C15H20O3 PDEJECFRCJOMEN-WQURXQIUSA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)O InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13+,14+/m0/s1 (3aR,4S,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 248.14 12299961 BXGC0033105 (+)-Catechin-5-O-glucoside C21H24O11 ZESJTWVSXGZYTD-FBEISHDNSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C[C@H](O)[C@H](O3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2/t13-,16+,17+,18-,19+,20+,21+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 452.13 6324898 BXGC0033106 cadmium sulfide Cd.S CJOBVZJTOIVNNF-UHFFFAOYSA-N S.[Cd] InChI=1S/Cd.S sulfanylidenecadmium 33.99 14783 BXGC0033107 (1S,5R)-9-Methyl-9-Azabicyclo[3.3.1]Nonan-3-One C9H15NO RHWSKVCZXBAWLZ-OCAPTIKFSA-N O=C1C[C@@H]2CCC[C@H](C1)N2C InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+ (1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one 153.12 6602484 CHEMBL1329064 BXGC0033108 n.a C30H44O5 CXOURXPOOHLOKR-UUSSTZEXSA-N O=C1CC[C@]23[C@H](C(O1)(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@]1(C)C[C@@H]1[C@@H]2[C@H](C)C[C@@]2(O1)C[C@H](C(=O)O2)C)C InChI=1S/C30H44O5/c1-17-13-30(14-18(2)24(32)35-30)33-19-15-27(6)21-8-7-20-25(3,4)34-22(31)9-10-28(20)16-29(21,28)12-11-26(27,5)23(17)19/h17-21,23H,7-16H2,1-6H3/t17-,18-,19-,20+,21+,23+,26-,27-,28-,29+,30+/m1/s1 484.32 BXGC0033109 Licoricesaponine A3 C48H72O21 HJFOOTRGDAPZMV-IRUBZKONSA-N OC[C@H]1O[C@@H](OC(=O)C2(C)CC[C@]3([C@@H](C2)C2=CC(=O)C4[C@@](C2(CC3)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36, (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5 984.46 6325525 BXGC0033110 21-O-Methyl-5-pregnene-3beta,14beta,17beta,20,21-pentol C22H36O5 DRWYRTBGYGOFNY-UHFFFAOYSA-N COCC(C1(O)CCC2(C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)O)O InChI=1S/C22H36O5/c1-19-8-6-15(23)12-14(19)4-5-17-16(19)7-9-20(2)21(17,25)10-11-22(20,26)18(24)13-27-3/h4,15-18,23-26H,5-13H2,1-3H3 17-(1-hydroxy-2-methoxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol 380.26 5319761 BXGC0033111 n.a C32H48O6 VFNCNKUOQSBSAZ-AMLPORMNSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CCC[C@]([C@@H]3CC[C@]2([C@@H]2[C@@]1(C)C1=C(C=C2)[C@](OC1=O)(C)O)C)(C)CC)O InChI=1S/C32H48O6/c1-8-19(33)17-25(34)37-24-18-23-29(4)15-10-14-28(3,9-2)21(29)13-16-30(23,5)22-12-11-20-26(31(22,24)6)27(35)38-32(20,7)36/h11-12,19,21-24,33,36H,8-10,13-18H2,1-7H3/t19-,21-,22+,23-,24+,28-,29-,30-,31+,32+/m0/s1 528.35 BXGC0033112 Acetylcysteine C5H9NO3S PWKSKIMOESPYIA-BYPYZUCNSA-N SC[C@@H](C(=O)O)N=C(O)C InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 (2R)-2-acetamido-3-sulfanylpropanoic acid 163.03 12035 DB06151 SC2 50420190 CHEMBL600 BXGC0033113 3beta,23-Dihydroxyurs-12,19(29)-diene-28-oic acid beta-D-glucopyranosyl ester C36H56O9 LXBHENGHUHPUQC-YJCQZJKPSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C)[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,19,22-30,37-42H,2,8-18H2,1,3-6H3/t19-,22-,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-,35- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 632.39 102588711 BXGC0033114 Taibairubescensin B C24H34O7 QIVPXCIOMAEZGZ-MZKNSSPKSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1C1(C)C[C@H](O)[C@@H](C([C@H]1C(C3)O)(C)C)OC(=O)C)C(=O)C2=C InChI=1S/C24H34O7/c1-11-14-7-17(30-12(2)25)19-23(6)9-16(28)21(31-13(3)26)22(4,5)18(23)15(27)10-24(19,8-14)20(11)29/h14-19,21,27-28H,1,7-10H2,2-6H3/t14-,15?,16+,17+,18-,19+,21+,23?,24+/m1/s1 434.23 5321601 BXGC0033115 mallotochromene C24H26O8 DIXWVWLWNGDQEC-UHFFFAOYSA-N COc1c(Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)C)(C)C)c(O)c(c(c1C)O)C(=O)C InChI=1S/C24H26O8/c1-10-18(27)16(11(2)25)21(30)15(22(10)31-6)9-14-19(28)13-7-8-24(4,5)32-23(13)17(12(3)26)20(14)29/h7-8,27-30H,9H2,1-6H3 1-[3-[(8-acetyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone 442.16 126969 CHEMBL521361 BXGC0033116 (E)-3-Methoxy-4-hydroxycinnamoyl 6-O-[2-O-[(E)-3,5-dimethoxy-4-hydroxycinnamoyl]-beta-D-glucopyranosyl]-beta-D-glucopyranoside C33H40O18 WYDJOXFUJHZWDE-QMLZWPFGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccc(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-24(37)51-32-30(43)28(41)27(40)22(49-32)14-47-33-31(29(42)26(39)21(13-34)48-33)50-23(36)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+/t21-,22-,26-,27-,28+,29+,30-, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 724.22 24827806 BXGC0033117 hydnocarpic acid C16H28O2 SRELFLQJDOTNLJ-HNNXBMFYSA-N OC(=O)CCCCCCCCCC[C@@H]1CCC=C1 InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/t15-/m0/s1 11-[(1R)-cyclopent-2-en-1-yl]undecanoic acid 252.21 164601 BXGC0033118 3,4-Dimethoxybenzoic acid (1S)-1alpha-(beta-D-glucopyranosyloxy)-7alpha-hydroxy-7-methyl-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-5alpha-yl ester C24H32O12 SBWYWSYCORCAIO-FTUCCGIQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H32O12/c1-24(30)9-15(34-21(29)11-4-5-13(31-2)14(8-11)32-3)12-6-7-33-22(17(12)24)36-23-20(28)19(27)18(26)16(10-25)35-23/h4-8,12,15-20,22-23,25-28,30H,9-10H2,1-3H3/t12-,15+,16+,17+,18+,19-,20+,22-,23-,24-/m0/s1 [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3,4-dimethoxybenzoate 512.19 23900071 BXGC0033119 Herbasterol C27H48O6 UWPWCNUBZQKCGV-YJJKLKRJSA-N OCC[C@]1(C)[C@H](CC[C@H]1[C@@H]1C[C@@H](O)[C@H]2[C@](C1=O)(CO)C[C@@H]([C@H](C2)O)O)[C@@H](CCCC(C)C)C InChI=1S/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+,24+,26-,27-/m1/s1 (2S,4R,4aR,6S,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one 468.35 21671289 BXGC0033120 Laurenon A C15H24O2 YRDQPZFHCDPJPY-HPEDKQMDSA-N CC(=O)[C@H]1CC[C@]2(C1)C(=CC[C@@H]([C@@]2(C)O)C)C InChI=1S/C15H24O2/c1-10-5-6-11(2)15(14(10,4)17)8-7-13(9-15)12(3)16/h6,10,13,17H,5,7-9H2,1-4H3/t10-,13-,14+,15-/m0/s1 1-[(3S,5S,9S,10R)-10-hydroxy-6,9,10-trimethylspiro[4.5]dec-6-en-3-yl]ethanone 236.18 23427058 BXGC0033121 n.a C33H36O7 COQAPWLZSHQTKA-QSMGMNEGSA-N O=C/C(=C\C[C@@]12OC([C@@H]3[C@@]42Oc2c(C(=O)C4=C[C@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23+,32+,33-/m0/s1 544.25 BXGC0033122 ar-abietatriene C20H30 QUUCYKKMFLJLFS-AZUAARDMSA-N CC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1 (4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene 270.23 6432211 CHEMBL3343789 BXGC0033123 frutinone A C16H8O4 RFWULRHBGYKEEZ-UHFFFAOYSA-N O=c1oc2ccccc2c2c1c(=O)c1ccccc1o2 InChI=1S/C16H8O4/c17-14-9-5-1-3-7-11(9)19-15-10-6-2-4-8-12(10)20-16(18)13(14)15/h1-8H chromeno[4,3-b]chromene-6,7-dione 264.04 441965 BXGC0033124 norisoboldine C18H19NO4 HORZNQYQXBFWNZ-LBPRGKRZSA-N COc1cc2c(cc1O)C[C@H]1c3c2c(O)c(cc3CCN1)OC InChI=1S/C18H19NO4/c1-22-14-8-11-10(6-13(14)20)5-12-16-9(3-4-19-12)7-15(23-2)18(21)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1 (6aS)-2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol 313.13 14539911 BXGC0033125 sarpagine C19H22N2O2 VTVQHYQGTTVKDE-QDHOPYFXSA-N OC[C@H]1[C@@H]2Cc3c([C@H]4N2C/C(=C/C)/[C@H]1C4)[nH]c1c3cc(O)cc1 InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15-,17+,18+/m1/s1 310.17 44592554 CHEMBL498733 BXGC0033126 Azuprostat C29H50O KZJWDPNRJALLNS-JQEGLAGPSA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24-,25-,26+,27-,28-,29-/m1/s1 (3S,8R,9R,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 636741 BXGC0033127 Majonoside R1 C42H72O15 TVWNWTCNFUZDDJ-HBIKTYAUSA-N OC[C@H]1O[C@@H](OC2CC3(C)C(C4(C2C(C)(C)C(O)CC4)C)CC(C2C3(C)CCC2C2(C)CCC(O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O15/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8)14-11-26(57-42)38(3,4)52)9-13-40(27,6)41(24,7)16-21(34(37)39)53-36-33(31(50)29(48)23(18-44)55-36)56-35-32(51)30(49)28(47)22(17-43)54-35/h19-36,43-52H,9-18H2,1-8H3/t19?,20?,21?,22-,23-,24?, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy- 816.49 6325576 BXGC0033128 hesperetin anion C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-M COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)[O-] InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/p-1/t14-/m0/s1 (2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-5-olate 301.07 49859576 BXGC0033129 n.a C18H16O6 XALHUODREZHGDY-AWEZNQCLSA-N COc1cc2C(=O)C[C@H](Oc2cc1OC)c1ccc2c(c1)OCO2 InChI=1S/C18H16O6/c1-20-16-6-11-12(19)7-14(24-15(11)8-17(16)21-2)10-3-4-13-18(5-10)23-9-22-13/h3-6,8,14H,7,9H2,1-2H3/t14-/m0/s1 328.09 BXGC0033130 Benzoin C14H12O2 ISAOCJYIOMOJEB-UHFFFAOYSA-N OC(C(=O)c1ccccc1)c1ccccc1 InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H 2-hydroxy-1,2-diphenylethanone 212.08 8400 22728 CHEMBL190677 BXGC0033131 n.a C30H48O4 FMGSEVAYFBXTAT-HIJBBBDESA-N OC(=O)C[C@H]([C@@H]([C@@H]1C(=C)CC[C@@]2(C1=C[C@@H](O)[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H48O4/c1-17-9-13-29(7)20(25(17)19(3)18(2)15-24(33)34)16-21(31)26-28(6)12-11-23(32)27(4,5)22(28)10-14-30(26,29)8/h16,18-19,21-23,25-26,31-32H,1,9-15H2,2-8H3,(H,33,34)/t18-,19+,21-,22+,23+,25+,26-,28+,29-,30-/m1/s1 472.36 BXGC0033132 clovanediol C15H26O2 BWXJQHJHGMZLBT-OEMOEHNSSA-N O[C@H]1CC([C@H]2[C@]31CC[C@H]([C@](C3)(C)CC2)O)(C)C InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m0/s1 (3S,3aS,6R,7R,9aS)-1,1,7-trimethyl-3,4,5,6,8,9,9a,10-octahydro-2H-tricyclo[6.3.1.0^{1,5}]dodecane-3,6-diol 238.19 15599878 50241722 CHEMBL465622 BXGC0033133 Multinoside A C27H30O16 CAENGMLSMONNBU-IJOAAPTBSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,19-,20-,21+,22+,23-,26+,27+/m0/s1 3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 610.15 10304351 BXGC0033134 n.a C19H22O3 HMEXBEJHAZZKBR-OALUTQOASA-N CO[C@@H]1[C@@H](OCc2c1ccc1c2c(OC)cc(c1)C)C(=C)C InChI=1S/C19H22O3/c1-11(2)18-19(21-5)14-7-6-13-8-12(3)9-16(20-4)17(13)15(14)10-22-18/h6-9,18-19H,1,10H2,2-5H3/t18-,19-/m0/s1 298.16 BXGC0033135 n.a C20H28O2 SEVXQMKIMRAPOK-YSLAMIOMSA-N O=C1OCC(=C1)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15-12-18(21)22-13-15/h7-8,12,16-17H,1,5-6,9-11,13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1 300.21 BXGC0033136 5-Methylhydantoin C4H6N2O2 VMAQYKGITHDWKL-REOHCLBHSA-N OC1=N[C@H](C(=N1)O)C InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/t2-/m0/s1 (5S)-5-methylimidazolidine-2,4-dione 114.04 6419931 CHEMBL4303147 BXGC0033137 t-Carvyl acetate C12H18O2 YTHRBOFHFYZBRJ-NWDGAFQWSA-N CC(=O)O[C@@H]1C[C@H](CC=C1C)C(=C)C InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12+/m0/s1 [(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate 194.13 6951358 BXGC0033138 petasin C20H28O3 ISTBXSFGFOYLTM-RSYQGVQLSA-N C/C=C(\C(=O)O[C@@H]1CCC2=CC(=O)[C@H](C[C@@]2([C@H]1C)C)C(=C)C)/C InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16+,18+,20+/m0/s1 [(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate 316.2 6440434 BXGC0033139 8-Epicrepiside E C21H28O9 XNFZJASXPNFCQW-CEJIZLNCSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC3=C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h10-19,21-26H,1-6H2/t10-,11+,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1 (3aR,4R,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 424.17 21636138 CHEMBL3622761 BXGC0033140 2-Methyl-3- bicyclo[2.2.1]heptane C11H18 IRPRKIQMQZXQAK-UHFFFAOYSA-N CC(=C)C1C2CCC(C1C)C2 InChI=1S/C11H18/c1-7(2)11-8(3)9-4-5-10(11)6-9/h8-11H,1,4-6H2,2-3H3 2-methyl-3-prop-1-en-2-ylbicyclo[2.2.1]heptane 150.14 556697 BXGC0033141 n.a C13H20O2 MGSBKWPNOWBJCU-HPAUXDNMSA-N C[C@H](/C=C/[C@@]1(C)C=CCC(C1=O)(C)C)O InChI=1S/C13H20O2/c1-10(14)6-9-13(4)8-5-7-12(2,3)11(13)15/h5-6,8-10,14H,7H2,1-4H3/b9-6+/t10-,13-/m1/s1 208.15 BXGC0033142 16alphaH-17,19-ent-kauranediol C20H34O2 BQTHAHCFODJOGN-DUBPVYKHSA-N OC[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(CO)CCC1)C InChI=1S/C20H34O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h14-17,21-22H,3-13H2,1-2H3/t14-,15-,16-,17+,18+,19-,20+/m1/s1 306.26 102594837 BXGC0033143 n.a C19H30O5 UQPLMKIOBOFXFD-AFQPOQBFSA-N COC[C@H]1[C@@H](OC)CCC(=C)[C@H]2[C@@H](CC1=O)[C@@](C2)(C)COC(=O)C InChI=1S/C19H30O5/c1-12-6-7-18(23-5)15(10-22-4)17(21)8-16-14(12)9-19(16,3)11-24-13(2)20/h14-16,18H,1,6-11H2,2-5H3/t14-,15+,16+,18-,19+/m0/s1 338.21 BXGC0033144 n.a C42H64O20 IQTMJQVKOMURFJ-CIBBSCMUSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@H](C3)O)C(=O)OCC[C@@H](CCC[C@@H](COC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H64O20/c1-18(9-11-55-36(52)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40)6-5-7-19(2)15-56-37(53)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41/h16-19,21-22,25-35,38-41,43-51,54H,3,5-1 888.4 BXGC0033145 asparanin A C39H64O13 MMTWXUQMLQGAPC-XIBAMJMMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+, 740.43 21575007 CHEMBL508990 BXGC0033146 n.a C19H26O6 PMCVJBCXJPEXCO-BXQLOKOFSA-N C[C@H]1CC(=O)[C@H]([C@]2([C@@H]1CC(=O)[C@@]1([C@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C)O InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h7-9,12-16,22-23H,5-6H2,1-4H3/t7-,8+,9+,12+,13-,14+,15-,16+,18-,19-/m0/s1 350.17 BXGC0033147 n.a C88H139NO42 PRYBENUZOCAPGE-WPAIHXNQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)/C(=C/CC[C@] InChI=1S/C88H139NO42/c1-13-83(9,112)20-14-15-37(2)71(110)114-33-47-66(128-77-68(120-39(4)94)59(104)56(101)46(29-91)122-77)62(107)69(130-74-63(108)64(44(97)32-116-74)126-79-70(109)88(113,35-92)36-119-79)78(124-47)131-80(111)87-25-23-81(5,6)27-41(87)40-16-1 1881.88 BXGC0033148 cis-2-Menthenol C10H18O IZXYHAXVIZHGJV-VHSXEESVSA-N CC([C@@H]1CC[C@](C=C1)(C)O)C InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10+/m0/s1 (1S,4S)-1-methyl-4-propan-2-ylcyclohex-2-en-1-ol 154.14 13918681 BXGC0033149 Quercetin 3-laminaribioside C27H30O17 RAMYMBNTEMMDSX-IKQCVBCTSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O17/c28-6-14-17(34)20(37)21(38)26(41-14)43-24-18(35)15(7-29)42-27(22(24)39)44-25-19(36)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,24,26-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21-,22-,24+,26+,27+/m1/s1 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 626.15 101683504 BXGC0033150 n.a C29H46O5 JOLMDIWNMLOVNX-DZIHJEOWSA-N O=C[C@H]1[C@H](C(=O)C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC InChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)21(26)10-13-28(6)22(27)15-24(33)29(7)19(16-30)25(17(2)31)20(14-23(28)29)34-18(3)32/h16,19-25,33H,8-15H2,1-7H3/t19-,20+,21-,22-,23-,24-,25-,26-,27-,28+,29+/m0/s1 474.33 BXGC0033151 coreajaponins A C50H82O22 SVCOZYRNFNGOCW-SHFRDDTKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O InChI=1S/C50H82O22/c1-20(18-64-44-39(60)37(58)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-40(61)36(57)33(54)22(3)66-46)41(62)42(31(17-52)69-47)70-45-38(59)34(55)28(53)19-65-45/h 1034.53 54583376 CHEMBL1761956 BXGC0033152 Ferruginin B C30H36O4 JPYKYGKPHWIDPA-UHFFFAOYSA-N CC(=CCC1(CC=C(C)C)C(=C(CC=C(C)C)C(=O)c2c1cc1cc(C)cc(c1c2O)O)O)C InChI=1S/C30H36O4/c1-17(2)8-9-22-27(32)26-23(16-21-14-20(7)15-24(31)25(21)28(26)33)30(29(22)34,12-10-18(3)4)13-11-19(5)6/h8,10-11,14-16,31,33-34H,9,12-13H2,1-7H3 460.26 CHEMBL468447 BXGC0033153 Norpluviine C16H19NO3 KYCRETLRESMMIM-DAXOMENPSA-N COc1cc2c(cc1O)CN1[C@H]3[C@H]2[C@H](O)CC=C3CC1 InChI=1S/C16H19NO3/c1-20-14-7-11-10(6-13(14)19)8-17-5-4-9-2-3-12(18)15(11)16(9)17/h2,6-7,12,15-16,18-19H,3-5,8H2,1H3/t12-,15-,16-/m1/s1 273.14 12313583 CHEMBL584172 BXGC0033154 lespenefril C27H30O14 PUPKKEQDLNREIM-QNSQPKOQSA-N Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one 578.16 5486199 50331856 CHEMBL251766 BXGC0033155 n.a C41H64O14 SZGNYKUYAYFOKL-WZIGHXPOSA-N O[C@H]1C[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C InChI=1S/C41H64O14/c1-18-9-12-41(50-16-18)19(2)30-27(55-41)15-26-24-8-7-22-13-23(43)14-29(40(22,6)25(24)10-11-39(26,30)5)53-38-36(34(47)32(45)28(52-38)17-49-21(4)42)54-37-35(48)33(46)31(44)20(3)51-37/h7,18-20,23-38,43-48H,8-17H2,1-6H3/t18-,19+,20+,23-,24- 780.43 BXGC0033156 12,10'-Dichloroisoplagiochin C C28H20Cl2O4 SAIWRJCEKYTPJT-KXFIGUGUSA-N Clc1cc2c(cc1/C=C\c1ccc(c(c1)c1cc(CCc3c2cc(Cl)c(c3)O)ccc1O)O)O InChI=1S/C28H20Cl2O4/c29-23-14-22-19-13-24(30)28(34)11-17(19)5-1-15-3-7-25(31)20(9-15)21-10-16(4-8-26(21)32)2-6-18(23)12-27(22)33/h2-4,6-14,31-34H,1,5H2/b6-2- 490.07 21631695 BXGC0033157 divaricataester A C13H15NO5 SWUUZROJPBYPLJ-UHFFFAOYSA-N CCOC(=O)C1CCC(=O)N1CC(=O)c1ccco1 InChI=1S/C13H15NO5/c1-2-18-13(17)9-5-6-12(16)14(9)8-10(15)11-4-3-7-19-11/h3-4,7,9H,2,5-6,8H2,1H3 ethyl 1-[2-(furan-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carboxylate 265.1 101866713 BXGC0033158 Shikonin propionate C19H20O6 DLBQFLWCDFTEQG-UHFFFAOYSA-N CCC(=O)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C19H20O6/c1-4-16(23)25-15(8-5-10(2)3)11-9-14(22)17-12(20)6-7-13(21)18(17)19(11)24/h5-7,9,15,20-21H,4,8H2,1-3H3 [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate 344.13 3069073 BXGC0033159 S-propylmercaptocysteine C6H13NO2S2 JVVXIPKJTDVPQZ-YFKPBYRVSA-N CCCSSC[C@@H](C(=O)O)N InChI=1S/C6H13NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 (2R)-2-amino-3-(propyldisulfanyl)propanoic acid 195.04 192762 BXGC0033160 12-Hydroxydehydroabietic Acid C20H28O3 AYDJDNNMKHXZOQ-MISYRCLQSA-N CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCC[C@@]3(C)C(=O)O)C InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1 (1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 316.2 13370050 CHEMBL523920 BXGC0033161 Amyl 2-methylbutyrate C10H20O2 RHNBXPIJLXBHMF-UHFFFAOYSA-N CCCCCOC(=O)C(CC)C InChI=1S/C10H20O2/c1-4-6-7-8-12-10(11)9(3)5-2/h9H,4-8H2,1-3H3 pentyl 2-methylbutanoate 172.15 107059 BXGC0033162 n.a C31H48O7 CYJWWQALTIKOAG-ULMFCMEYSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O)C(=O)O InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21-,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 532.34 BXGC0033163 cycloparvifloralone C15H24O6 NMVDVMIPBSSDSI-TYFONEDASA-N C[C@@H]1CC[C@]2([C@]31C[C@@]1(O)OC([C@@H]3O)OC[C@]2([C@@]1(C)O)C)O InChI=1S/C15H24O6/c1-8-4-5-14(18)11(2)7-20-10-9(16)13(8,14)6-15(19,21-10)12(11,3)17/h8-10,16-19H,4-7H2,1-3H3/t8-,9+,10?,11+,12-,13+,14+,15-/m1/s1 300.16 44584732 CHEMBL508396 BXGC0033164 Aconitine C34H47NO11 XFSBVAOIAHNAPC-NPVHKAFCSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,3 645.31 24832676 BXGC0033165 n.a C18H28O3 PPLRKWKEQMDOCT-DAYGRLMNSA-N CC[C@@H](OC[C@@]1(OC1)c1ccc(cc1O[C@@H](CC)C)C)C InChI=1S/C18H28O3/c1-6-14(4)19-11-18(12-20-18)16-9-8-13(3)10-17(16)21-15(5)7-2/h8-10,14-15H,6-7,11-12H2,1-5H3/t14-,15+,18-/m0/s1 292.2 BXGC0033166 Neoliquiritin C21H22O9 HJBUYKZTEBZNSH-ZRWXNEIDSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 (2S)-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 418.13 51666248 BXGC0033167 n.a C38H44O12 HTQXQVMIWWLNLG-MYFRPNQSSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](O)[C@H](C([C@@H]3C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)OC(=O)C)(C)C)OC(=O)C InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(48-21(3)40)27(41)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,36-,37-,38- [(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 10032594 BXGC0033168 (+)-(8S,8'R)-9-acetoxy-4,4'-dihydroxy-3,3',5'-trimethoxylignan C23H30O7 TZDZTWKCXMIGJR-RDTXWAMCSA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1cc(OC)c(c(c1)OC)O)C)COC(=O)C InChI=1S/C23H30O7/c1-14(8-17-11-21(28-4)23(26)22(12-17)29-5)18(13-30-15(2)24)9-16-6-7-19(25)20(10-16)27-3/h6-7,10-12,14,18,25-26H,8-9,13H2,1-5H3/t14-,18-/m1/s1 [(2S,3R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutyl] acetate 418.2 53359578 CHEMBL1812790 BXGC0033169 mangostenone A C28H28O6 YXCXOSIXGSUDDV-UHFFFAOYSA-N CC(=CCc1c(O)c2OC(C)(C)C=Cc2c2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)C InChI=1S/C28H28O6/c1-14(2)7-8-16-20-24(31)21-19(13-18-15(22(21)29)9-11-27(3,4)33-18)32-25(20)17-10-12-28(5,6)34-26(17)23(16)30/h7,9-13,29-30H,8H2,1-6H3 460.19 509267 BXGC0033170 n.a C23H24O3 LJVSFZWRHGCGBU-XJRGKNFSSA-N C#C/C=C\CCC[C@H](/C=C/C#CC#CCCCC#CC#C[C@H](CO)O)O InChI=1S/C23H24O3/c1-2-3-4-12-15-18-22(25)19-16-13-10-8-6-5-7-9-11-14-17-20-23(26)21-24/h1,3-4,16,19,22-26H,5,7,9,12,15,18,21H2/b4-3-,19-16+/t22-,23-/m1/s1 348.17 BXGC0033171 n.a C24H38O3 QXBAIZZDGIOKAV-SREVYHEPSA-N CCCCC/C=C\CCCCCCCCCCc1cccc(c1C(=O)O)O InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h6-7,17,19-20,25H,2-5,8-16,18H2,1H3,(H,26,27)/b7-6- 2-[(Z)-heptadec-11-enyl]-6-hydroxybenzoic acid 374.28 44133540 BXGC0033172 germacrene A C15H24 XMRKUJJDDKYUHV-SDFJSLCBSA-N C/C/1=C\CC/C(=C/C[C@H](CC1)C(=C)C)/C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m0/s1 (1E,5E,8S)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene 204.19 9548706 BXGC0033173 Patriridoside I C21H34O11 RKKLMLPXHGWOKI-FXHXVMKNSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC[C@@]23OC[C@H]([C@H]3CC=C2C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,10,12-19,22-27H,4-9H2,1-2H3/t10-,12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 462.21 71458434 CHEMBL2152447 BXGC0033174 CERIN ACETATE C32H52O3 BSEZSGNYRAQMJE-JPIIRPDFSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C32H52O3/c1-20-26(34)22(35-21(2)33)18-24-29(20,6)11-10-23-30(24,7)15-17-32(9)25-19-27(3,4)12-13-28(25,5)14-16-31(23,32)8/h20,22-25H,10-19H2,1-9H3/t20-,22+,23-,24+,25+,28+,29+,30+,31+,32-/m0/s1 [(2R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-3-oxo-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl] acetate 484.39 14465798 BXGC0033175 Cistanoside A C36H48O20 GMWOAKCUMDWIIJ-VQBYOCCZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)OC)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C36H48O20/c1-15-25(42)27(44)29(46)36(52-15)56-33-26(43)22(13-37)53-35(31(33)48)51-14-23-32(55-24(41)8-5-16-3-6-18(38)20(40)11-16)28(45)30(47)34(54-23)50-10-9-17-4-7-19(39)21(12-17)49-2/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15 [(2R,3S,4R,5R,6R)-2-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 800.27 71307448 BXGC0033176 n.a C22H32O3 BNZJGBGPSWQEAU-FDFHNCONSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)OC(=O)C)C InChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-23)9-6-10-22(20,5)18(16)12-19(17)25-15(3)24/h11-12,14,20,23H,6-10,13H2,1-5H3/t20-,21-,22+/m0/s1 [(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate 344.24 52945977 CHEMBL1277754 BXGC0033177 n.a C24H39NO5 BDCURAWBZJMFIK-GXIFSHBHSA-N COC[C@]12CCC(C34[C@@H]2C[C@@H]([C@@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H](C2O)C(C1)OC)O)OC InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16?,17-,18?,19-,20?,21+,22+,23+,24?/m1/s1 421.28 11969798 BXGC0033178 Bruceolline K C19H23NO7 OVQDAMWIXJSLMW-UZLGDHMWSA-N OC[C@H]1O[C@@H](O[C@H]2C(=O)c3c(C2(C)C)[nH]c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H23NO7/c1-19(2)16-11(8-5-3-4-6-9(8)20-16)13(23)17(19)27-18-15(25)14(24)12(22)10(7-21)26-18/h3-6,10,12,14-15,17-18,20-22,24-25H,7H2,1-2H3/t10-,12-,14+,15-,17+,18+/m1/s1 377.15 56833859 CHEMBL1922992 BXGC0033179 Daphneolon C17H18O3 NNPDNNXUSPXBRO-UHFFFAOYSA-N OC(CC(=O)c1ccc(cc1)O)CCc1ccccc1 InChI=1S/C17H18O3/c18-15-10-7-14(8-11-15)17(20)12-16(19)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,16,18-19H,6,9,12H2 3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one 270.13 5316300 CHEMBL1724888 BXGC0033180 Ophiopogonone A C18H14O6 BBYSWXUKFBVXAO-UHFFFAOYSA-N Oc1cc2occ(c(=O)c2c(c1C)O)Cc1ccc2c(c1)OCO2 InChI=1S/C18H14O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-7,19-20H,4,8H2,1H3 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methylchromen-4-one 326.08 10087732 BXGC0033181 regelin C31H48O4 YQPSLCRGQUNTRC-KHCAKLRYSA-N COC(=O)[C@@H]1C[C@H](O)[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C31H48O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-22,24-25,33H,10-17H2,1-8H3/t18-,19+,21?,22+,24-,25+,28-,29-,30+,31+/m0/s1 methyl (1R,2R,4S,4aR,6aR,6aS,6bR,12aR,14bR)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate 484.36 163808 BXGC0033182 Orthosiphol K C36H42O10 XZOHHNDEJRVJSL-KXWDHPLKSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)O InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(39)26(38)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1 [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-10-acetyloxy-5-benzoyloxy-2-ethenyl-6,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 634.28 10054824 CHEMBL474466 BXGC0033183 Capsanthin dipalmitate C72H116O5 SAMLPFAHRYIYAW-UFALDXFJSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)\C)\C)/C)/C)C InChI=1S/C72H116O5/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-68(74)76-64-55-63(7)66(70(8,9)56-64)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-67(73)72(12)58-65(57-71(72,10)11)77-69(75)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48, [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-19-[(1R,4S)-4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate 1060.88 71587212 BXGC0033184 (R)-2-Pentadecanol C15H32O ALVGHPMGQNBJRC-OAHLLOKOSA-N CCCCCCCCCCCCC[C@H](O)C InChI=1S/C15H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h15-16H,3-14H2,1-2H3/t15-/m1/s1 (2R)-pentadecan-2-ol 228.25 92167723 BXGC0033185 (+/-)-(2S,3R)-1-tert-Butoxycarbonyl-3-hydroxypipecolic acid methyl ester C12H21NO5 DSCVRGCAXJUTEM-BDAKNGLRSA-N COC(=O)[C@@H]1[C@H](O)CCCN1C(=O)OC(C)(C)C InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-7-5-6-8(14)9(13)10(15)17-4/h8-9,14H,5-7H2,1-4H3/t8-,9+/m1/s1 1-O-tert-butyl 2-O-methyl (2S,3R)-3-hydroxypiperidine-1,2-dicarboxylate 259.14 59754228 BXGC0033186 tussilagone C23H34O5 CFUPNMDNSQIWBB-IUYOBALFSA-N CC/C(=C/C(=O)O[C@@H]1C[C@@H](C(C)C)[C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@@H](OC(=O)C)C)/C InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17-,18-,20+,22-,23-/m0/s1 [(1S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate 390.24 102004872 BXGC0033187 1,1-Diacetoxy-2-phenylpropane C13H16O4 ZBGDNICKLCRTBW-UHFFFAOYSA-N CC(c1ccccc1)C(OC(=O)C)OC(=O)C InChI=1S/C13H16O4/c1-9(12-7-5-4-6-8-12)13(16-10(2)14)17-11(3)15/h4-9,13H,1-3H3 (1-acetyloxy-2-phenylpropyl) acetate 236.1 239459 BXGC0033188 n.a C13H28 WLUQEGDKTQZXBV-QWHCGFSZSA-N CCCCC[C@H](CC[C@H](CC)C)C InChI=1S/C13H28/c1-5-7-8-9-13(4)11-10-12(3)6-2/h12-13H,5-11H2,1-4H3/t12-,13+/m0/s1 (3S,6R)-3,6-dimethylundecane 184.22 BXGC0033189 phlegmariurine B C16H23NO2 YPKNWWHNAWQDKM-UHFFFAOYSA-N CC1CC2CC(=O)C3=C2CCCN(C(=O)C1)CCC3 InChI=1S/C16H23NO2/c1-11-8-12-10-15(18)14-5-3-7-17(16(19)9-11)6-2-4-13(12)14/h11-12H,2-10H2,1H3 261.17 179734 BXGC0033190 N-isobutylidenedipivalamide C14H28N2O2 WVJLEJNAJZPAHH-UHFFFAOYSA-N CC(C(N=C(C(C)(C)C)O)N=C(C(C)(C)C)O)C InChI=1S/C14H28N2O2/c1-9(2)10(15-11(17)13(3,4)5)16-12(18)14(6,7)8/h9-10H,1-8H3,(H,15,17)(H,16,18) N-[1-(2,2-dimethylpropanoylamino)-2-methylpropyl]-2,2-dimethylpropanamide 256.22 132235 BXGC0033191 Polygonatoside B C45H70O20 ZIMQWKHPEVYWCD-SZMHCWBVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC(=O)[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C45H70O20/c1-18-30-25(65-45(18)9-6-19(17-59-45)16-58-40-36(55)33(52)31(50)26(13-46)61-40)11-24-22-5-4-20-10-21(7-8-43(20,2)23(22)12-29(49)44(24,30)3)60-41-38(57)35(54)39(28(15-48)63-41)64-42-37(56)34(53)32(51)27(14-47)62-42/h4,18-19,21-28,30-42,4 930.45 11434544 CHEMBL455222 BXGC0033192 n.a C30H38O15 WRGRXSJVQTWFMI-MYSNLCLRSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OCCc1ccc(c(c1)O)O InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-27-26(44-22(35)8-5-15-4-7-18(33)20(12-15)40-2)21(13-31)43-29(39)28(27)41-10-9-16-3-6-17(32)19(34)11-16/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27-,28+,29+,30+/m0/s 638.22 BXGC0033193 methylcis-10-octadecenoate C19H36O2 HHZIOLLKZWLCOX-KTKRTIGZSA-N CCCCCCC/C=C\CCCCCCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10H,3-8,11-18H2,1-2H3/b10-9- methyl (Z)-octadec-10-enoate 296.27 12830109 BXGC0033194 Camelliquercetiside B C42H46O23 FMFFYFPHHRLGQM-SLBAZVKTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]3O)O)OC(=O)/C=C/c3ccc(cc3)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H46O23/c1-15-28(50)37(64-41-34(56)32(54)29(51)24(13-43)61-41)35(57)40(59-15)58-14-25-30(52)33(55)39(63-26(49)9-4-16-2-6-18(44)7-3-16)42(62-25)65-38-31(53)27-22(48)11-19(45)12-23(27)60-36(38)17-5-8-20(46)21(47)10-17/h2-12,15,24-25,28-30,32-35,3 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyph 918.24 57384054 CHEMBL1957047 BXGC0033195 Hernangerine C18H17NO4 CFUKKPQRQGCLAT-NSHDSACASA-N COc1c(O)ccc2c1c1c3[C@H](C2)NCCc3cc2c1OCO2 InChI=1S/C18H17NO4/c1-21-17-12(20)3-2-9-6-11-14-10(4-5-19-11)7-13-18(23-8-22-13)16(14)15(9)17/h2-3,7,11,19-20H,4-6,8H2,1H3/t11-/m0/s1 311.12 497804 CHEMBL1190170 BXGC0033196 2-(2,4,5-Trihydroxyphenyl)-3,6,8-tris(3-methyl-2-butenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one C30H34O7 ROZLRDFWASSJFO-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C)c1cc(O)c(cc1O)O)C InChI=1S/C30H34O7/c1-15(2)7-10-18-26(34)19(11-8-16(3)4)30-25(27(18)35)28(36)20(12-9-17(5)6)29(37-30)21-13-23(32)24(33)14-22(21)31/h7-9,13-14,31-35H,10-12H2,1-6H3 5,7-dihydroxy-3,6,8-tris(3-methylbut-2-enyl)-2-(2,4,5-trihydroxyphenyl)chromen-4-one 506.23 101583553 CHEMBL3394446 BXGC0033197 n.a C3H6O2S2 MVXFWIGJTYCCIF-WVBDSBKLSA-N O[C@H]1C[S@](=O)SC1 InChI=1S/C3H6O2S2/c4-3-1-6-7(5)2-3/h3-4H,1-2H2/t3-,7-/m1/s1 137.98 BXGC0033198 Clauszoline K C14H11NO2 IBDBRUPJUXYODT-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(cc1)C=O InChI=1S/C14H11NO2/c1-17-10-3-4-11-12-6-9(8-16)2-5-13(12)15-14(11)7-10/h2-8,15H,1H3 7-methoxy-9H-carbazole-3-carbaldehyde 225.08 10537169 CHEMBL1927326 BXGC0033199 Bonducellpin C C23H32O7 SSVDXCWSMBMTOV-DTGSAJLESA-N COC(=O)[C@H]1[C@@H]2[C@@H](O)C[C@@]3([C@]([C@H]2Cc2c1cco2)(C)[C@H](CCC3(C)C)OC(=O)C)O InChI=1S/C23H32O7/c1-12(24)30-17-6-8-21(2,3)23(27)11-15(25)19-14(22(17,23)4)10-16-13(7-9-29-16)18(19)20(26)28-5/h7,9,14-15,17-19,25,27H,6,8,10-11H2,1-5H3/t14-,15-,17-,18+,19-,22-,23+/m0/s1 methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-1-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate 420.21 10526154 BXGC0033200 3-chloroacrylic acid C3H3ClO2 MHMUCYJKZUZMNJ-OWOJBTEDSA-N OC(=O)/C=C/Cl InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+ (E)-3-chloroprop-2-enoic acid 105.98 638124 BXGC0033201 (1S,3R,7S)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol C11H20O5 YBCFURRNWBFVNX-KXMRTTNKSA-N CO[C@H]1O[C@@H](OC)CC2C1[C@@](C)(O)CC2O InChI=1S/C11H20O5/c1-11(13)5-7(12)6-4-8(14-2)16-10(15-3)9(6)11/h6-10,12-13H,4-5H2,1-3H3/t6?,7?,8-,9?,10+,11+/m1/s1 (1S,3R,7S)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol 232.13 5318707 BXGC0033202 n.a C42H51NO16 ZBDDFHXUDIPRSM-OIAKBXSGSA-N COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)N(C)C)O[C@@H]1O[C@H](C)[C@@H]2[C@@H](C1)O[C@H]1[C@H](O2)O[C@@H](C(=O)C1)C)O)C(=O)c1c(C3=O)c(O)ccc1O InChI=1S/C42H51NO16/c1-8-42(51)15-27(30-19(34(42)40(50)52-7)11-20-31(36(30)48)37(49)33-23(45)10-9-22(44)32(33)35(20)47)57-28-12-21(43(5)6)38(17(3)53-28)58-29-14-25-39(18(4)54-29)59-41-26(56-25)13-24(46)16(2)55-41/h9-11,16-18,21,25-29,34,38-39,41,44-45,48, 825.32 BXGC0033203 Xanthohumol C21H22O5 ORXQGKIUCDPEAJ-YRNVUSSQSA-M COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)[O-])O)CC=C(C)C InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/p-1/b11-7+ 5-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate 353.14 25245735 BXGC0033204 Gentianidine C9H9NO2 KFJQLAOTTSPBMT-UHFFFAOYSA-N Cc1ncc2c(c1)CCOC2=O InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3 6-methyl-3,4-dihydropyrano[3,4-c]pyridin-1-one 163.06 362908 CHEMBL2007415 BXGC0033205 Sutchuenoside A C29H32O15 BNUCXCGZTSEDGK-YTOAEBAASA-N CC(=O)O[C@H]1C(C)O[C@@H]([C@H](C1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)c1ccc(cc1)O InChI=1S/C29H32O15/c1-10-19(33)21(35)23(37)28(39-10)42-15-8-16(32)18-17(9-15)43-26(13-4-6-14(31)7-5-13)27(20(18)34)44-29-24(38)22(36)25(11(2)40-29)41-12(3)30/h4-11,19,21-25,28-29,31-33,35-38H,1-3H3/t10?,11?,19-,21-,22?,23?,24-,25-,28-,29+/m0/s1 [(3R,5S,6R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate 620.17 44258971 BXGC0033206 n.a C17H24O5 VVXSXOYENXUNDD-FETMAEKJSA-N CC(=O)O[C@H]1C/C(=C/C[C@H](/C(=C/[C@@H]2[C@@H]1[C@@H](C)C(=O)O2)/C)O)/C InChI=1S/C17H24O5/c1-9-5-6-13(19)10(2)8-15-16(11(3)17(20)22-15)14(7-9)21-12(4)18/h5,8,11,13-16,19H,6-7H2,1-4H3/b9-5+,10-8+/t11-,13-,14+,15-,16-/m1/s1 308.16 BXGC0033207 3',4-diacetyl-2,2',3,6'-tetrahydroxy-biphenyl C16H14O6 PWXVHDBBWJSGOT-UHFFFAOYSA-N Oc1c(O)c(ccc1c1c(O)ccc(c1O)C(=O)C)C(=O)C InChI=1S/C16H14O6/c1-7(17)9-5-6-12(19)13(14(9)20)11-4-3-10(8(2)18)15(21)16(11)22/h3-6,19-22H,1-2H3 1-[4-(3-acetyl-2,6-dihydroxyphenyl)-2,3-dihydroxyphenyl]ethanone 302.08 101931848 BXGC0033208 Tephrosin C23H22O7 AQBZCCQCDWNNJQ-XXBNENTESA-N COc1cc2c(cc1OC)OC[C@@H]1[C@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23+/m1/s1 410.14 11962145 BXGC0033209 n.a C20H30O4 HCVPUYBRWDQARC-CBWMIROOSA-N C/C(=C\CC/C(=C/C(=O)O)/C)/CC/C=C(/CC/C=C(/C(=O)O)\C)\C InChI=1S/C20H30O4/c1-15(10-6-12-17(3)14-19(21)22)8-5-9-16(2)11-7-13-18(4)20(23)24/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,21,22)(H,23,24)/b15-10+,16-9+,17-14+,18-13+ 334.21 BXGC0033210 Epiruscogenin C27H42O4 QMQIQBOGXYYATH-MFVXVVJVSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 430.31 21626039 BXGC0033211 Trikentriorhodin C40H52O3 JCNLLLQYNIILBJ-VVBHNDABSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=C\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\O)/C)/C)/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C InChI=1S/C40H52O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)37(42)25-38(43)40(10)27-36(41)26-39(40,8)9/h11-25,36,41-42H,26-27H2,1-10H3/b12-11+,17-13+,19-14+,23-21+,28-15+,29-16+,30-18+,32-20+,37-25-/t36-,40-/m0/s1 (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-(2,3,4-trimethylphenyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 580.39 102117088 BXGC0033212 norstaminol A C37H42O12 BNVISAOEFRYBOH-UPAQOOKSSA-N CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H]4[C@H](O)CO[C@@]4(O[C@@]43O[C@@H]4C[C@H]2C([C@@H]1OC(=O)C)(C)C)C InChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+,36-,3 678.27 11765116 BXGC0033213 n.a C15H24O3 ALIUDYHBVWJOHI-SCGYNDOXSA-N C/C(=C\CC/C(=C/C(=O)O)/C)/C[C@H](C=C(C)C)O InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)6-5-7-13(4)10-15(17)18/h6,8,10,14,16H,5,7,9H2,1-4H3,(H,17,18)/b12-6+,13-10+/t14-/m0/s1 (2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoic acid 252.17 121491205 BXGC0033214 gamma-Linolenic acid C18H30O2 VZCCETWTMQHEPK-UHFFFAOYSA-N CCCCCC=CCC=CCC=CCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20) octadeca-6,9,12-trienoic acid 278.22 3453 BXGC0033215 Betonicine C7H13NO3 MUNWAHDYFVYIKH-WDSKDSINSA-N O[C@H]1C[C@H]([N+](C1)(C)C)C(=O)[O-] InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m0/s1 (2S,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate 159.09 1550239 BXGC0033216 4-hydroxyindol-3-ylmethylglucosinolate C16H20N2O10S2 CSMYCLLHRFFFLG-ABVFHMHLSA-M OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2c[nH]c3c2c([O-])ccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11+/t10-,13-,14+,15-,16+/m1/s1 [(E)-[2-(4-hydroxy-1H-indol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate 463.05 9548896 BXGC0033217 Pterolactam C5H9NO2 VULIHENHKGDFAB-RXMQYKEDSA-N CO[C@@H]1CCC(=N1)O InChI=1S/C5H9NO2/c1-8-5-3-2-4(7)6-5/h5H,2-3H2,1H3,(H,6,7)/t5-/m1/s1 (5R)-5-methoxypyrrolidin-2-one 115.06 643445 BXGC0033218 n.a C15H20O4 ZMFCIMWRPFSUCY-ZFDNOKKTSA-N C/C/1=C\CC[C@@]2(C)O[C@H]2[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O InChI=1S/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12(16)11-9(2)14(17)18-10(11)7-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11+,12-,13-,15+/m0/s1 264.14 BXGC0033219 n.a C9H12O IBMZINAPWMATGM-VXNVDRBHSA-N CC([C@@]12C=CC(=O)[C@H]2C1)C InChI=1S/C9H12O/c1-6(2)9-4-3-8(10)7(9)5-9/h3-4,6-7H,5H2,1-2H3/t7-,9-/m1/s1 (1R,5S)-1-propan-2-ylbicyclo[3.1.0]hex-2-en-4-one 136.09 21626600 BXGC0033220 MGGBQ C27H40O2 DOWCCBNJUZOLRJ-MLAGYPMBSA-N C/C(=C\CC/C(=C/Cc1cc(O)cc(c1O)C)/C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ 2-methyl-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol 396.3 14759579 BXGC0033221 n.a C19H22O3 USIMVYHZXYVIRF-ZIAGYGMSSA-N Oc1ccc(cc1)C[C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C InChI=1S/C19H22O3/c1-13(9-15-3-6-17(20)7-4-15)14(2)10-16-5-8-18-19(11-16)22-12-21-18/h3-8,11,13-14,20H,9-10,12H2,1-2H3/t13-,14-/m1/s1 4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]phenol 298.16 44450608 CHEMBL261196 BXGC0033222 Pinnatifidanin B Viii C21H24O7 FFSBZOPEPNMMNU-QLAYCGNHSA-N O=C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)OC)CO InChI=1S/C21H24O7/c1-25-18-12-15(7-8-16(18)24)21(27-3)20(13-23)28-17-9-6-14(5-4-10-22)11-19(17)26-2/h4-12,20-21,23-24H,13H2,1-3H3/b5-4+/t20-,21-/m1/s1 (E)-3-[4-[(1R,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enal 388.15 49788702 CHEMBL2430309 BXGC0033223 (13Ar)-3,10-Dimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline-2,9-Diol C19H21NO4 KNWVMRVOBAFFMH-OAHLLOKOSA-N COc1cc2CCN3[C@@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m1/s1 (13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol 327.15 1152279 50429050 CHEMBL1395394 BXGC0033224 n.a C42H64O20 ACZFDOMPWNLLHA-OHTDZOQNSA-N OC[C@@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@@H](C3)O)C(=O)OC[C@H](CCC[C@H](CCOC(=O)C2=CO[C@@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C42H64O20/c1-18(9-11-55-36(52)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41)6-5-7-19(2)15-56-37(53)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40/h16-19,21-22,25-35,38-41,43-51,54H,3,5-1 888.4 BXGC0033225 trans-Piperitol C10H18O HPOHAUWWDDPHRS-ZJUUUORDSA-N CC1=C[C@@H]([C@H](CC1)C(C)C)O InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m1/s1 (1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-ol 154.14 85568 BXGC0033226 n.a C13H8O11S FOTVSXFSPLKLQZ-GSVOUGTGSA-M OC(=O)[C@@H]1CC(=O)c2c1c1c(OS(=O)(=O)O)c(O)c(cc1c(=O)o2)[O-] InChI=1S/C13H8O11S/c14-5-2-4-8(11(9(5)16)24-25(20,21)22)7-3(12(17)18)1-6(15)10(7)23-13(4)19/h2-3,14,16H,1H2,(H,17,18)(H,20,21,22)/p-1/t3-/m1/s1 370.97 BXGC0033227 n.a C47H80O17 BUJMLYOKKMTLSL-RMLJSBQESA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@@]4(C)CC[C@@H](C([C@@H]4CC[C@]3([C@]3([C@H]2[C@H](CC3)[C@](CCC=C(C)C)(O)C)C)C)(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(60-41-38(56)36(54)34(52)27(63-41)21-59-40-37(55)33(51)26(20-49)61-40)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)64-42-39(57)35(53)32(50)25(19-48)62-42/h10,23-42,48-58H,9,11-21H2,1-8H 916.54 BXGC0033228 Tripchlorolide C20H25ClO6 OIMACDABKWJVSQ-CIVMWXNOSA-N O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@H](Cl)[C@@]([C@H]3O)(O)C(C)C)O2)C InChI=1S/C20H25ClO6/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,23-24H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 396.13 9908762 BXGC0033229 Chikusetsusaponin-Iv Methyl Ester C48H76O18 WJHDDPVZYYTSCO-ZXTQJPCGSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)OC InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-34(56)31(53)29(51)24(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-35(57)32(54)36(37(65-41)38(58)60-8)64-39-33(55)30(52)25(21-50)61-39/h9,23-37,39-41,49-57H, methyl (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S) 940.5 54583263 CHEMBL1773983 BXGC0033230 Scabioside E C52H84O20 RAUMXLONZNCCQW-RIMWYKRFSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H84O20/c1-23-32(54)36(58)40(62)44(67-23)69-27-22-66-43(39(61)35(27)57)72-46(64)52-17-15-47(2,3)19-25(52)24-9-10-30-49(6)13-12-31(48(4,5)29(49)11-14-51(30,8)50(24,7)16-18-52)71-42-38(60)34(56)28(21-65-42)70-45-41(63)37(59)33(55)26(20-53)68-45/h [(2R,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptame 1028.56 6325980 BXGC0033231 Neokadsuranic acid B C30H44O3 KXZSCUWAMZKCDF-ACDXAEDDSA-N CC(C1CCC2(C(C1=C)CC1=C2CCC2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,18,21,23,25H,3,8-9,11-17H2,1-2,4-7H3,(H,32,33)/b19-10-/t18?,21?,23?,25?,29?,30-/m1/s1 (Z)-6-[(11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1,2,4a,5,6,7,8,9,10a,11-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid 452.33 5320094 BXGC0033232 n.a C48H82O19 YPUHYSBFIMWSEC-FSMABQBOSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@]([C@@H]3CC[C@@]4([C@H]3[C@H](O)C[C@@H]3[C@]4(C)C[C@@H]([C@H]4[C@]3(C)CC[C@@H](C4(C)C)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11- 962.55 BXGC0033233 2,7-dimethyloct-7-en-5-yn-4-yl 3-methylbut-2-enoate C15H22O2 YIGBVEXDZVDCJX-UHFFFAOYSA-N CC(CC(OC(=O)C=C(C)C)C#CC(=C)C)C InChI=1S/C15H22O2/c1-11(2)7-8-14(9-12(3)4)17-15(16)10-13(5)6/h10,12,14H,1,9H2,2-6H3 2,7-dimethyloct-7-en-5-yn-4-yl 3-methylbut-2-enoate 234.16 531118 BXGC0033234 5,8-dihydroxy-2-(2-phenylethyl)chromone C17H14O4 NKMJZJDVLMDPGO-UHFFFAOYSA-N Oc1ccc(c2c1oc(CCc1ccccc1)cc2=O)O InChI=1S/C17H14O4/c18-13-8-9-14(19)17-16(13)15(20)10-12(21-17)7-6-11-4-2-1-3-5-11/h1-5,8-10,18-19H,6-7H2 5,8-dihydroxy-2-(2-phenylethyl)chromen-4-one 282.09 129670 BXGC0033235 Constrictosine C17H13NO3 PHTNPJUNCWXYDO-JXRAZSBNSA-N Oc1ccc2c(c1)/C=N/C=C\c1c(C(=O)C2)ccc(c1)O InChI=1S/C17H13NO3/c19-14-2-1-11-9-17(21)16-4-3-15(20)7-12(16)5-6-18-10-13(11)8-14/h1-8,10,19-20H,9H2/b6-5-,18-10+ 279.09 CHEMBL525999 BXGC0033236 adenosine C10H13N5O4 OIRDTQYFTABQOQ-DGPXGRDGSA-N OC[C@H]1O[C@H](C(C1O)O)n1cnc2c1ncnc2N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6?,7?,10-/m1/s1 (2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 267.1 54732806 BXGC0033237 Breviscapin B C17H18O6 NTAPQRWCFBKFBN-LBPRGKRZSA-N OC[C@@H]1CCC(O1)(c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C17H18O6/c18-9-12-5-6-17(23-12,10-1-3-13(19)15(21)7-10)11-2-4-14(20)16(22)8-11/h1-4,7-8,12,18-22H,5-6,9H2/t12-/m0/s1 4-[(5S)-2-(3,4-dihydroxyphenyl)-5-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol 318.11 101497746 BXGC0033238 pterodondiol C15H28O2 LKKDASYGWYYFIK-DHMWGJHJSA-N CC([C@@H]1CC[C@]2([C@H](C1)[C@@](C)(O)CCC2)C)(O)C InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14+,15+/m1/s1 (1S,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 240.21 10879263 BXGC0033239 Laureacetal B C15H21BrO3 IFFQWLSMTXKDRZ-ONAWRNRTSA-N CC(=C)[C@@H]1O[C@@H]2[C@]3(C1)[C@@](O2)(C)[C@@H](O)C=C(C3(C)C)Br InChI=1S/C15H21BrO3/c1-8(2)9-7-15-12(18-9)19-14(15,5)11(17)6-10(16)13(15,3)4/h6,9,11-12,17H,1,7H2,2-5H3/t9-,11+,12+,14-,15+/m1/s1 328.07 23425344 BXGC0033240 (3R)-3-methylhexan-1-ol C7H16O YGZVAQICDGBHMD-SSDOTTSWSA-N CCC[C@H](CCO)C InChI=1S/C7H16O/c1-3-4-7(2)5-6-8/h7-8H,3-6H2,1-2H3/t7-/m1/s1 (3R)-3-methylhexan-1-ol 116.12 13317754 BXGC0033241 MAB5 C25H24O5 YJSXHUXXMDAOCE-UHFFFAOYSA-N CCC(C(=O)c1c(O)c2c(cc(=O)oc2c2c1OC(C)(C)C=C2)c1ccccc1)C InChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)19-17(15-9-7-6-8-10-15)13-18(26)29-23(19)16-11-12-25(3,4)30-24(16)20/h6-14,28H,5H2,1-4H3 5-hydroxy-8,8-dimethyl-6-(2-methylbutanoyl)-4-phenylpyrano[2,3-h]chromen-2-one 404.16 15223665 CHEMBL451993 BXGC0033242 11-Oxokansenonol C30H46O4 PDXRTNBNKNCEHU-JZHNQXSHSA-N C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C InChI=1S/C30H46O4/c1-18(10-9-13-26(2,3)34)19-11-15-29(7)25-20(31)16-22-27(4,5)23(33)12-14-28(22,6)24(25)21(32)17-30(19,29)8/h9,13,18-19,22-23,33-34H,10-12,14-17H2,1-8H3/b13-9+/t18-,19+,22+,23+,28+,29-,30+/m1/s1 (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione 470.34 21629618 CHEMBL469077 BXGC0033243 n.a C21H22O11 GUVPHHLUFIQDHV-XVQROTRXSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2/b4-1+/t15-,17-,18+,19-,21+/m1/s1 450.12 BXGC0033244 n.a C22H28O6 AGYZMBXYRZJNNA-NNJKTZBFSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3/t12-,13-,21+,22-/m0/s1 388.19 BXGC0033245 n.a C31H34O13 XJYKKSWBSUUWAV-TXJVLDIXSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](COC(=O)C2=CC[C@@H](CC2)C(O)(C)C)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C31H34O13/c1-31(2,40)16-7-3-15(4-8-16)29(39)41-13-21-23(35)25(37)26(38)30(43-21)44-28-24(36)22-19(34)11-18(33)12-20(22)42-27(28)14-5-9-17(32)10-6-14/h3,5-6,9-12,16,21,23,25-26,30,32-35,37-38,40H,4,7-8,13H2,1-2H3/t16-,21-,23-,25-,26+,30-/m0/s1 614.2 BXGC0033246 Vitexifolin B C20H36O3 BBYQYMNXQRGCRE-JTXVKPEGSA-N C=C[C@@](CC[C@]1(C)[C@H](C)CC[C@@]2([C@H]1CC[C@@H]([C@@]2(C)O)O)C)(O)C InChI=1S/C20H36O3/c1-7-17(3,22)12-13-18(4)14(2)10-11-19(5)15(18)8-9-16(21)20(19,6)23/h7,14-16,21-23H,1,8-13H2,2-6H3/t14-,15+,16+,17+,18-,19-,20-/m1/s1 (1S,2S,4aS,5R,6R,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-diol 324.27 101181864 BXGC0033247 n.a C41H70O14 QFLROFUDRJOOSC-CZQKPAKNSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@]([C@H]1CC[C@@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(C/C=C/C(O)(C)C)C InChI=1S/C41H70O14/c1-36(2,51)13-9-14-40(7,55-35-32(49)30(47)29(46)24(54-35)19-53-34-31(48)28(45)23(43)18-52-34)26-12-15-39(6)20-10-11-25-37(3,4)33(50)22(42)17-38(25,5)21(20)16-27(44)41(26,39)8/h9,13,20-35,42-51H,10-12,14-19H2,1-8H3/b13-9+/t20-,21+,22-,23 786.48 BXGC0033248 chlorophyll a C55H73N4O5.Mg ATNHDLDRLWWWCB-NOEFFRSSSA-O COC(=O)C1C(=O)C2=C(C)C3=Cc4[n-]c(c(c4CC)C)C=C4[NH+]C(=CC5=[NH+]C(=C1C2=N3)C(CCC(=O)OC/C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C)C5C)C(=C4C=C)C.[Mg+2] InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-2 895.56 6327541 BXGC0033249 Coriose C7H14O7 INYHXAFWZQXELF-UHFFFAOYSA-N OCC(C(C(C(=O)C(CO)O)O)O)O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2 1,2,4,5,6,7-hexahydroxyheptan-3-one 210.07 5316068 BXGC0033250 n.a C38H44O12 OCMIPFCAXYMOEC-XIYZTERKSA-N OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@H](C([C@@H]1C[C@H]([C@@]1([C@H]2[C@H](OC(=O)c2ccccc2)C[C@](C1=O)(C)C=C)O)OC(=O)C)(C)C)OC(=O)C InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(47-21(2)40)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(42)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3/t25-,26+,27-,28+,29+,30-,31+,36+,37+,38+/ 692.28 BXGC0033251 (+)-1,2-dehydrotelobine C35H32N2O5 KRRIBHWRCGOGAF-MHZLTWQESA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5C(=NCCc5cc4Oc1c(c3)OC)C2 InChI=1S/C35H32N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1 560.23 10415402 CHEMBL452663 BXGC0033252 Nordextrorphan C16H21NO IYNWSQDZXMGGGI-KBMXLJTQSA-N Oc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)NCC1 InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m1/s1 243.16 11791385 BXGC0033253 lycorenan C15H17NO QPRHCMLXIWSVGT-RBSFLKMASA-N C1CC2=CC[C@@H]3[C@H]([C@@H]2N1)c1ccccc1CO3 InChI=1S/C15H17NO/c1-2-4-12-11(3-1)9-17-13-6-5-10-7-8-16-15(10)14(12)13/h1-5,13-16H,6-9H2/t13-,14-,15-/m1/s1 (5aR,11bS,11cS)-1,2,3,5,5a,7,11b,11c-octahydroisochromeno[3,4-g]indole 227.13 9548788 BXGC0033254 butanediol C4H10O2 CDQSJQSWAWPGKG-UHFFFAOYSA-N CCCC(O)O InChI=1S/C4H10O2/c1-2-3-4(5)6/h4-6H,2-3H2,1H3 butane-1,1-diol 90.07 165788 BXGC0033255 cimicifugoside C37H54O11 XUJMHSCMPCZWOV-UJAIUVFWSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC3(O[C@H]1C2)OC(C1(C3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+ 674.37 441913 BXGC0033256 n.a C18H26O12 PGQMRTLJEMEERX-GGHVOWDZSA-N OC[C@H]1O[C@H](Oc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C18H26O12/c1-26-10-4-8(2-3-9(10)21)28-16-14(13(23)12(22)11(5-19)29-16)30-17-15(24)18(25,6-20)7-27-17/h2-4,11-17,19-25H,5-7H2,1H3/t11-,12-,13+,14-,15+,16+,17+,18-/m1/s1 434.14 BXGC0033257 Melia-ionoside A C19H36O8 CJUHYIMRYOMZHW-FUQOKTFFSA-N OC[C@H]1CC(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(C1CC[C@H](O)C)(C)C InChI=1S/C19H36O8/c1-10(22)4-5-13-11(8-20)6-12(7-19(13,2)3)26-18-17(25)16(24)15(23)14(9-21)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11-,12?,13?,14-,15-,16+,17-,18-/m1/s1 (2R,3R,4S,5S,6R)-2-[(5S)-4-[(3R)-3-hydroxybutyl]-5-(hydroxymethyl)-3,3-dimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 392.24 5319337 BXGC0033258 Tigloidine C13H21NO2 UVHGSMZRSVGWDJ-FMRNMKQDSA-N C/C=C(\C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)/C InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4-/t10-,11+,12? [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enoate 223.16 6540490 BXGC0033259 orthosiphol G C31H40O10 HVCLVVFTATWQBZ-SRHIYTGZSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C31H40O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(35)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(39-16(2)32)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,19-25,34-35,38H,1,14-15H2,2-7H3/t19-,20+,21-,22+,23-,24-,25+,29+,30+,31+/m1/s1 [(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-2,3-diacetyloxy-7-ethenyl-5,8a,9-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] benzoate 572.26 10076785 CHEMBL448947 BXGC0033260 LEPTORUMOL C11H10O4 OWGYZWMBXRFUQP-UHFFFAOYSA-N Cc1c(O)c(C)c2c(c1O)c(=O)cco2 InChI=1S/C11H10O4/c1-5-9(13)6(2)11-8(10(5)14)7(12)3-4-15-11/h3-4,13-14H,1-2H3 5,7-dihydroxy-6,8-dimethylchromen-4-one 206.06 56683359 CHEMBL1802146 BXGC0033261 3,7-Dihydroxy-5-octanolide C8H14O4 BIILKGUOIKILLM-UHFFFAOYSA-N CC(CC1CC(O)CC(=O)O1)O InChI=1S/C8H14O4/c1-5(9)2-7-3-6(10)4-8(11)12-7/h5-7,9-10H,2-4H2,1H3 4-hydroxy-6-(2-hydroxypropyl)oxan-2-one 174.09 5316812 BXGC0033262 n.a C15H22O4 UGEWQMGQUKUQMJ-HNNXBMFYSA-N CO[C@](c1ccc(cc1OC(=O)C(C)C)C)(CO)C InChI=1S/C15H22O4/c1-10(2)14(17)19-13-8-11(3)6-7-12(13)15(4,9-16)18-5/h6-8,10,16H,9H2,1-5H3/t15-/m0/s1 266.15 BXGC0033263 Sapinmusaponin F C43H70O12 JCXTUBDLXJSOQG-SHAQMKDESA-N CO[C@H]1O[C@@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C=C(C)C InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24- (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ox 778.49 11672254 CHEMBL500177 BXGC0033264 n.a C20H22O5 CDYDRAISDJZNIZ-VTCYDRLCSA-N O=Cc1cc2oc1C[C@@H](CCC1=C[C@H](C[C@@]3([C@@H]2O3)C)OC1=O)C(=C)C InChI=1S/C20H22O5/c1-11(2)12-4-5-13-6-15(23-19(13)22)9-20(3)18(25-20)17-8-14(10-21)16(7-12)24-17/h6,8,10,12,15,18H,1,4-5,7,9H2,2-3H3/t12-,15-,18-,20-/m1/s1 342.15 CHEMBL518246 BXGC0033265 24-Hydroxyglycyrrhetinic acid methyl ester C31H48O5 XUYKSQAOCYIBAB-SYKXBTKPSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)CO)O)C InChI=1S/C31H48O5/c1-26-12-13-27(2,25(35)36-7)17-20(26)19-16-21(33)24-28(3)10-9-23(34)29(4,18-32)22(28)8-11-31(24,6)30(19,5)15-14-26/h16,20,22-24,32,34H,8-15,17-18H2,1-7H3/t20-,22+,23-,24+,26+,27-,28-,29+,30+,31+/m0/s1 methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate 500.35 14633225 BXGC0033266 20-Hydroxyecdysone 3-acetate C29H46O8 UWFCFVQTAHITKV-OQQOFWQASA-N CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@]1([C@@]3(O)CC[C@@H]1[C@]([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C29H46O8/c1-16(30)37-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)36)28(6,35)24(33)9-10-25(2,3)34/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21-,22+,23-,24+,26+,27+,28+,29+/m0/s1 [(2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 522.32 10951463 CHEMBL3792779 BXGC0033267 n.a C25H32O5 ANZIXHORKDWMAO-IQCMGSGJSA-N O=CO[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C25H32O5/c1-23-9-7-17(29-14-26)11-16(23)4-5-19-18(23)8-10-24(2)20(12-21-25(19,24)30-21)15-3-6-22(27)28-13-15/h3,6,13-14,16-21H,4-5,7-12H2,1-2H3/t16-,17+,18-,19-,20-,21-,23+,24-,25-/m1/s1 412.22 BXGC0033268 4-Oxobedfordiaic acid C15H22O3 NIQIMYXBAQAIAT-IINYFYTJSA-N CC(=O)CCC1=CC[C@@H](CC[C@@H]1C)C(=C)C(=O)O InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m0/s1 2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid 250.16 14633036 BXGC0033269 Lancifolide C15H24O3 DGQLNLBCBMJWPH-YPDDLIOESA-N CCCCCCCCC/C=C\1/C(=O)OC(=C)[C@H]1O InChI=1S/C15H24O3/c1-3-4-5-6-7-8-9-10-11-13-14(16)12(2)18-15(13)17/h11,14,16H,2-10H2,1H3/b13-11+/t14-/m1/s1 (3E,4S)-3-decylidene-4-hydroxy-5-methylideneoxolan-2-one 252.17 11470765 BXGC0033270 Gallicynoic Acid A C14H22O4 WSAOFJBMEVAKDJ-ODBCZPJSSA-N CCCC[C@H](C#C[C@H](/C=C\CCCC(=O)O)O)O InChI=1S/C14H22O4/c1-2-3-7-12(15)10-11-13(16)8-5-4-6-9-14(17)18/h5,8,12-13,15-16H,2-4,6-7,9H2,1H3,(H,17,18)/b8-5-/t12-,13+/m1/s1 (Z,7S,10R)-7,10-dihydroxytetradec-5-en-8-ynoic acid 254.15 24800364 BXGC0033271 n.a C20H30O2 JBDGMKIVDKWNHE-IPKGWLELSA-N CC(=CCC[C@H]([C@@H]1CC/C(=C/CCC2=C1C(=O)OC2)/C)C)C InChI=1S/C20H30O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,16,18H,5-6,9-13H2,1-4H3/b15-8+/t16-,18+/m1/s1 302.22 BXGC0033272 frangulanine C28H44N4O4 ULQXKOIGVXLOOC-RJJCKBEYSA-N CC[C@@H]([C@@H](C(=N[C@@H]1C(=N[C@@H](CC(C)C)C(=N/C=C\c2ccc(O[C@H]1C(C)C)cc2)O)O)O)N(C)C)C InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/b15-14-/t19-,22-,23-,24-,25-/m0/s1 (2S,3S)-2-(dimethylamino)-3-methyl-N-[(2Z,6S,9S,10S)-6-(2-methylpropyl)-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]pentanamide 500.34 5281587 BXGC0033273 9-Octadecanol C18H38O URMHMMMIVAECEM-UHFFFAOYSA-N CCCCCCCCCC(CCCCCCCC)O InChI=1S/C18H38O/c1-3-5-7-9-11-13-15-17-18(19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3 octadecan-9-ol 270.29 13017695 BXGC0033274 n.a C28H26O15 DVTWOUGPAWPIGB-QQJBHGOOSA-N O=C(O[C@@H]1C[C@](O)(C[C@H]([C@H]1OC(=O)CC(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C28H26O15/c29-16-5-1-14(9-18(16)31)3-7-23(35)41-20-12-28(40,27(38)39)13-21(26(20)43-25(37)11-22(33)34)42-24(36)8-4-15-2-6-17(30)19(32)10-15/h1-10,20-21,26,29-32,40H,11-13H2,(H,33,34)(H,38,39)/b7-3+,8-4+/t20-,21-,26-,28-/m1/s1 602.13 BXGC0033275 n.a C42H48N2O18 ICJMGMIQWBNSNM-BWRSFCMGSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3cccnc3)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C42H48N2O18/c1-19-20(2)36(50)60-33-31(57-23(5)47)35(61-37(51)26-12-10-14-43-16-26)41(18-54-21(3)45)34(59-25(7)49)30(56-22(4)46)28-32(58-24(6)48)42(41,40(33,9)53)62-39(28,8)17-55-38(52)27-13-11-15-44-29(19)27/h10-16,19-20,28,30-35,53H,17-18H2,1-9H 868.29 BXGC0033276 N6-(4-Hydroxybenzyl)Adenine Riboside C17H19N5O5 UGVIXKXYLBAZND-LSCFUAHRSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)O InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol 373.14 10474479 50208945 CHEMBL224024 BXGC0033277 n.a C26H30O4 ODURFTLDCPDPQD-ZBRBUNBJSA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(c(c1)C)O)/CCC=C(C)C InChI=1S/C26H30O4/c1-17(2)6-5-7-18(3)8-11-21-25(29)15-12-22(26(21)30)24(28)14-10-20-9-13-23(27)19(4)16-20/h6,8-10,12-16,27,29-30H,5,7,11H2,1-4H3/b14-10+,18-8+ 406.21 BXGC0033278 n.a C25H18O9 ZGKUEJPXTILOCD-YXGSLQHTSA-N CC1=CC(=O)[C@@]2(O1)[C@@H](Oc1c2c(=O)oc(c1)/C=C/c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+/t23-,25-/m0/s1 462.1 BXGC0033279 cis-Pinocarvyl acetate C12H18O2 UDBAGFUFASPUFS-HBNTYKKESA-N CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1=C)C2(C)C InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3/t9-,10+,11+/m0/s1 [(1S,3R,5S)-6,6-dimethyl-4-methylidene-3-bicyclo[3.1.1]heptanyl] acetate 194.13 12858461 BXGC0033280 n.a C31H52O BDHQMRXFDYJGII-IARBFMIJSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25-,26+,28-,29+,30-,31+/m1/s1 440.4 BXGC0033281 n.a C20H18O7 KVBURIUCHVKRJG-QGHHPUGFSA-N COc1cc2ccc(=O)oc2c2c1O[C@@H]([C@H](O2)C)c1ccc(c(c1)OC)O InChI=1S/C20H18O7/c1-10-17(11-4-6-13(21)14(8-11)23-2)27-19-15(24-3)9-12-5-7-16(22)26-18(12)20(19)25-10/h4-10,17,21H,1-3H3/t10-,17+/m1/s1 (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-5-methoxy-2-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 370.11 21580530 BXGC0033282 n.a C16H14O6 JPPQUTSPMHPYTQ-HNNXBMFYSA-N COc1cc2c(cc1O)O[C@H](C(C2=O)(O)O)c1ccccc1 InChI=1S/C16H14O6/c1-21-13-7-10-12(8-11(13)17)22-15(16(19,20)14(10)18)9-5-3-2-4-6-9/h2-8,15,17,19-20H,1H3/t15-/m0/s1 302.08 BXGC0033283 Kamalachalcone A C42H40O8 RPVZMUGANNMZGT-LKBXWNBLSA-N O=C(c1c(O)c(C)c2c3c1OC(C)(C)C[C@@H]3[C@@H]1[C@H](O2)c2c(O)c(C)c(c(c2OC1(C)C)C(=O)/C=C/c1ccccc1)O)/C=C/c1ccccc1 InChI=1S/C42H40O8/c1-22-34(45)30(27(43)19-17-24-13-9-7-10-14-24)39-32(35(22)46)40-33(42(5,6)50-39)26-21-41(3,4)49-38-29(26)37(48-40)23(2)36(47)31(38)28(44)20-18-25-15-11-8-12-16-25/h7-20,26,33,40,45-47H,21H2,1-6H3/b19-17+,20-18+/t26-,33+,40+/m0/s1 672.27 102438611 BXGC0033284 n.a C15H22O3 JOPKITGVIQRWBI-JLNYLFASSA-N OC[C@]1(C)C[C@@H]2[C@H]1CC(=O)C(=C)[C@@H](CCC2=C)O InChI=1S/C15H22O3/c1-9-4-5-13(17)10(2)14(18)6-12-11(9)7-15(12,3)8-16/h11-13,16-17H,1-2,4-8H2,3H3/t11-,12+,13+,15-/m0/s1 250.16 BXGC0033285 Isoxanthohumol C21H22O5 YKGCBLWILMDSAV-SFHVURJKSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1)O)CC=C(C)C InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3/t18-/m0/s1 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 354.15 9928523 CHEMBL4160626 BXGC0033286 CYCLOHEXYL FORMATE C7H12O2 VUXKVKAHWOVIDN-UHFFFAOYSA-N O=COC1CCCCC1 InChI=1S/C7H12O2/c8-6-9-7-4-2-1-3-5-7/h6-7H,1-5H2 cyclohexyl formate 128.08 20358 BXGC0033287 Germerine C37H59NO11 JOBMMOBXVRRLOS-XWWQZXSXSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5(C1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,2 693.41 9961644 BXGC0033288 n.a C48H34O31 XFZJSNRIXHTZNE-HLFYJMGLSA-N OC(=O)CC1C(=O)Oc2cc(cc(c2OC(=O)c2c3C1[C@H](O)C(=O)Oc3c(c(c2)O)O)O)C(=O)O[C@@H]1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC([C@H]1O)[C@@H]2O)cc(OC(=O)c1cc(O)c(c(c1)O)O)c(c3O)O)O)O InChI=1S/C48H34O31/c49-16-1-10(2-17(50)29(16)56)41(65)73-21-7-14-26(35(62)32(21)59)25-12(5-18(51)30(57)34(25)61)43(67)72-9-23-33(60)40(78-46(14)70)37(64)48(75-23)79-42(66)11-3-20(53)38-22(4-11)74-44(68)15(8-24(54)55)27-28-13(45(69)76-38)6-19(52)31(58)39(2 1106.11 16186170 BXGC0033289 (E)-8-Decene-4,6-diynyl 6-O-D-apio-beta-D-furanosyl beta-D-glucopyranoside C21H30O10 FJXNTWRWLZJULQ-XPGHUKDDSA-N C/C=C/C#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O10/c1-2-3-4-5-6-7-8-9-10-28-19-17(25)16(24)15(23)14(31-19)11-29-20-18(26)21(27,12-22)13-30-20/h2-3,14-20,22-27H,8-13H2,1H3/b3-2+/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 (2R,3R,4S,5S,6R)-2-[(E)-dec-8-en-4,6-diynoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 442.18 46830373 BXGC0033290 clematichinenoside AR C82H134O43 JFLCHMJGYAFQIU-AOXNNHMFSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[ InChI=1S/C82H134O43/c1-28-42(86)49(93)56(100)67(112-28)109-25-36-46(90)51(95)58(102)72(118-36)122-64-35(23-84)116-71(61(105)54(64)98)117-38-27-111-69(55(99)48(38)92)123-65-44(88)30(3)114-74(62(65)106)124-66-45(89)33(85)24-108-75(66)120-41-14-15-79(8)39(78 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[( 1806.83 11434888 CHEMBL457170 BXGC0033291 2-(4-Hydroxyphenyl)-7-Methoxychromen-4-One C16H12O4 DZUKXCCSULKRJA-UHFFFAOYSA-N COc1ccc2c(c1)oc(cc2=O)c1ccc(cc1)O InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3 2-(4-hydroxyphenyl)-7-methoxychromen-4-one 268.07 676307 CHEMBL1600520 BXGC0033292 Daphcalycinosidine C C38H49NO12 BGFSQHCTVLDZEX-RBNODYIZSA-N OCC1=CC[C@H]2[C@@H]1C(OC=C2C(=O)O)O[C@@H]1O[C@H](COC(=O)[C@@H]2CC34C5=C(CC[C@H]25)CC[C@H]2[C@]4(C)C4C[C@H](C3=O)[C@H](C)CN4C2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C38H49NO12/c1-16-11-39-12-19-6-3-17-4-8-21-23(10-38(28(17)21)32(44)22(16)9-26(39)37(19,38)2)34(47)48-15-25-29(41)30(42)31(43)36(50-25)51-35-27-18(13-40)5-7-20(27)24(14-49-35)33(45)46/h5,14,16,19-23,25-27,29-31,35-36,40-43H,3-4,6-13,15H2,1-2H3,(H, 711.33 102074149 BXGC0033293 mesoranil C7H11N7S AFIIBUOYKYSPKB-UHFFFAOYSA-N [N-]=[N+]=Nc1nc(=NC(C)C)nc([nH]1)SC InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12) 4-azido-6-methylsulfanyl-N-propan-2-yl-1,3,5-triazin-2-amine 225.08 3032472 CHEMBL3185330 BXGC0033294 n.a C22H34O7 POGHHDUAPIJTLG-JDAHVCDGSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)C1[C@H](O)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(C3)O)C)(C)O InChI=1S/C22H34O7/c1-10-7-12(27-5)18(25)20(2)11(10)8-14-21(3)13(9-15(23)29-14)22(4,26)19(28-6)16(24)17(20)21/h7,10-11,13-17,19,23-24,26H,8-9H2,1-6H3/t10-,11+,13-,14-,15?,16+,17?,19-,20+,21-,22+/m1/s1 410.23 10092991 BXGC0033295 n.a C38H62O12 MCCMBWOVCYTIKJ-HYHLUXJOSA-N O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2([C@H](C1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@@H]([C@]1(O2)CC[C@@H](CO1)C)C)C InChI=1S/C38H62O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h17-35,39-44H,6-16H2,1-5H3/t17-,18-,19-,20-,21-,22+,23-,24-,25+,26-,27 710.42 74538723 BXGC0033296 n.a C35H38O16 WJIBQUKBEVAHAF-YIGWBOCFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)COC(=O)/C=C/c2cc(O)c3c(c2)[C@@H](CO)[C@@H](O3)c2cc(O)cc(c2)OC)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H38O16/c1-46-19-9-17(8-18(38)10-19)31-22(11-36)21-6-15(7-24(39)32(21)50-31)2-5-26(40)47-13-16-3-4-20-23(33(44)45)14-48-34(27(16)20)51-35-30(43)29(42)28(41)25(12-37)49-35/h2-3,5-10,14,20,22,25,27-31,34-39,41-43H,4,11-13H2,1H3,(H,44,45)/b5-2+/t2 714.22 BXGC0033297 6,7-Dehydroferruginol C20H28O NCHINJPZLGMLCY-AZUAARDMSA-N CC(c1cc2C=C[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C InChI=1S/C20H28O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h7-8,11-13,18,21H,6,9-10H2,1-5H3/t18-,20+/m0/s1 (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol 284.21 10978982 CHEMBL3093126 BXGC0033298 d-glycero-d-manno-octulose C8H16O8 KSHYQYHHIKNYAY-PNAXYBNRSA-N OC[C@H]([C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O)O InChI=1S/C8H16O8/c9-1-3(11)5(13)7(15)8(16)6(14)4(12)2-10/h3,5-11,13-16H,1-2H2/t3-,5-,6-,7-,8-/m1/s1 (3S,4S,5R,6R,7R)-1,3,4,5,6,7,8-heptahydroxyoctan-2-one 240.08 102060354 BXGC0033299 n.a C36H32N2O4 OVICAAMRDFNGHT-UHFFFAOYSA-N Cc1cc2c(c(c1O)c1c(O)c(C)cc3c1c1ccc4c(c1[nH]3)C=CC(O4)(C)C)[nH]c1c2c2C=CC(Oc2cc1)(C)C InChI=1S/C36H32N2O4/c1-17-15-22-27-19-11-13-35(3,4)41-25(19)10-8-23(27)37-32(22)30(34(17)40)29-28-21-7-9-26-20(12-14-36(5,6)42-26)31(21)38-24(28)16-18(2)33(29)39/h7-16,37-40H,1-6H3 556.24 BXGC0033300 Carbazole C12H9N UJOBWOGCFQCDNV-UHFFFAOYSA-N c1ccc2c(c1)[nH]c1c2cccc1 InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H 9H-carbazole 167.07 6854 DB07301 9CA CHEMBL243580 BXGC0033301 n.a C14H16O4 YUQDGJSYYKKISE-KBPBESRZSA-N CC=C[C@@H]([C@H](C=Cc1cccc(c1C=O)O)O)O InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/t13-,14-/m0/s1 248.1 BXGC0033302 n.a C27H30O16 IKGXIBQEEMLURG-KFGMVVDJSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1 610.15 BXGC0033303 Anhydrobarakol C13H10O3 XMBHPPIZLUISDL-UHFFFAOYSA-N Cc1oc2cc(C)oc3c2c(c1)cc(=O)c3 InChI=1S/C13H10O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h3-6H,1-2H3 214.06 14429408 CHEMBL457050 BXGC0033304 2-(2',4'-dibromophenoxy)-3,5-dibromoanisole C13H8Br4O2 ASWWOOJPWUMGBW-UHFFFAOYSA-N COc1cc(Br)cc(c1Oc1ccc(cc1Br)Br)Br InChI=1S/C13H8Br4O2/c1-18-12-6-8(15)5-10(17)13(12)19-11-3-2-7(14)4-9(11)16/h2-6H,1H3 1,5-dibromo-2-(2,4-dibromophenoxy)-3-methoxybenzene 511.73 23249466 BXGC0033305 aspafilioside A C38H62O12 SQWCZHHKSPFEOI-BEUBIVDWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C38H62O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-32(44)30(42)33(27(15-39)48-35)49-34-31(43)29(41)25(40)17-45-34/h18-35,39-44H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25+,26-,27+,28 710.42 44445743 CHEMBL400899 BXGC0033306 isobornyl propionate C13H22O2 FAFMZORPAAGQFV-QUNCOHTASA-N CCC(=O)O[C@H]1CC2C(C1(C)CC2)(C)C InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9?,10-,13?/m0/s1 [(3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] propanoate 210.16 6432292 BXGC0033307 20-Oxopregna-5,16-diene-3beta-yl 2-O-alpha-L-rhamnopyranosyl-3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C45H70O20 RHIHSDUDMFNGPU-LHIOEKOVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC=C3C(=O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H70O20/c1-17(48)23-8-9-24-22-7-6-20-14-21(10-12-44(20,4)25(22)11-13-45(23,24)5)60-43-39(65-40-34(55)31(52)28(49)18(2)58-40)38(30(51)27(16-47)62-43)64-41-36(57)33(54)37(19(3)59-41)63-42-35(56)32(53)29(50)26(15-46)61-42/h6,8,18-19,21-22,24-43,46 1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]ox 930.45 11115684 CHEMBL507977 BXGC0033308 Scabronine L C27H36O6 VNIWCINJZQJXFB-GIXUWZPISA-N OC[C@@H](C1=C2[C@H]3C[C@H](O)C(=C[C@@H]([C@]3(C)CC[C@]2(CC1)CO)O)COC(=O)c1ccccc1)C InChI=1S/C27H36O6/c1-17(14-28)20-8-9-27(16-29)11-10-26(2)21(24(20)27)13-22(30)19(12-23(26)31)15-33-25(32)18-6-4-3-5-7-18/h3-7,12,17,21-23,28-31H,8-11,13-16H2,1-2H3/t17-,21+,22-,23-,26+,27+/m0/s1 [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate 456.25 56666430 CHEMBL1802071 BXGC0033309 Delphinidin Chloride C15H10O7.ClH FFNDMZIBVDSQFI-UHFFFAOYSA-N Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)[O-].Cl InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride 303.05 68245 CHEMBL590878 BXGC0033310 Epigalocatechin Gallate C22H18O11 WMBWREPUVVBILR-WIYYLYMNSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 458.08 65064 DB12116 KDH 50070942 CHEMBL297453 BXGC0033311 dehydroabietylamine C20H31N JVVXZOOGOGPDRZ-XUVXKRRUSA-N NC[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19+,20+/m0/s1 [(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine 285.25 15632212 BXGC0033312 paeoniflorigenone C17H18O6 BANPEMKDTXIFRE-LQPBRMSDSA-N O=C(c1ccccc1)OC[C@H]1[C@H]2O[C@@]3([C@](O2)(C[C@H]1C(=O)C3)O)C InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16+,17-/m1/s1 318.11 70698143 BXGC0033313 7-Hexadecene C16H32 JZPUSPPFVAJNGY-FYWRMAATSA-N CCCCCCCC/C=C/CCCCCC InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16H2,1-2H3/b15-13+ (E)-hexadec-7-ene 224.25 5352264 BXGC0033314 sartone E C20H32O2 QZVGSTYTRPBOKT-CPYRLJPJSA-N O=C1C/C(=C\C[C@H](/C=C/[C@](CC/C=C(/C1)\C)(C)O)C(C)C)/C InChI=1S/C20H32O2/c1-15(2)18-9-8-17(4)14-19(21)13-16(3)7-6-11-20(5,22)12-10-18/h7-8,10,12,15,18,22H,6,9,11,13-14H2,1-5H3/b12-10+,16-7+,17-8-/t18-,20-/m1/s1 (3Z,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,7,12-trien-1-one 304.24 10709665 CHEMBL490149 BXGC0033315 4-Methoxy-1-Methylquinolin-2-One C11H11NO2 SPBLFONLHXBBQE-UHFFFAOYSA-N COc1cc(=O)n(c2c1cccc2)C InChI=1S/C11H11NO2/c1-12-9-6-4-3-5-8(9)10(14-2)7-11(12)13/h3-7H,1-2H3 4-methoxy-1-methylquinolin-2-one 189.08 182073 CHEMBL402069 BXGC0033316 n.a C46H66O28 ZPRJSDKYANLFJT-ILXJBOOPSA-N OC[C@H]1O[C@@H](O[C@]([C@@H](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)(C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H66O28/c1-18(2)11-46(74-44-36(60)33(57)29(53)25(14-49)72-44,45(64)66-17-20-5-9-21(10-6-20)67-41-34(58)31(55)27(51)23(12-47)69-41)39(62)40(63)65-16-19-3-7-22(8-4-19)68-43-37(61)38(30(54)26(15-50)71-43)73-42-35(59)32(56)28(52)24(13-48)70-42/h3-1 4-O-[[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-3-hydr 1066.37 24879063 CHEMBL510664 BXGC0033317 Fruticoside C C35H56O8 BFCFMIFGAHEHCB-YOIAMOGFSA-N OC(=O)[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H]([C@H]2C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)CCC(=C)C(C)C InChI=1S/C35H56O8/c1-17(2)18(3)8-9-22(32(40)41)25-13-12-24-21-10-11-23-19(4)31(43-33-30(39)29(38)28(37)20(5)42-33)27(36)16-35(23,7)26(21)14-15-34(24,25)6/h10,17,19-20,22-31,33,36-39H,3,8-9,11-16H2,1-2,4-7H3,(H,40,41)/t19-,20-,22+,23-,24-,25+,26-,27+,28-,2 (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-hydroxy-4,10,13-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid 604.4 53355690 CHEMBL1782592 BXGC0033318 n.a C31H52O2 MUAAHBHDDFOPCS-ZULJEEASSA-N CC(C(=C)C[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)O)C InChI=1S/C31H52O2/c1-19(2)20(3)18-25(32)21(4)22-12-16-31(9)24-10-11-26-28(5,6)27(33)14-15-29(26,7)23(24)13-17-30(22,31)8/h19,21-22,25-27,32-33H,3,10-18H2,1-2,4-9H3/t21-,22+,25-,26-,27-,29+,30+,31-/m0/s1 456.4 BXGC0033319 Dunnisinin C11H14O5 OXHCWCWKXULCPL-CVJIJUKCSA-N COC(=O)C1COC2[C@H]3[C@@H]1C=C[C@@]3(O)CO2 InChI=1S/C11H14O5/c1-14-9(12)7-4-15-10-8-6(7)2-3-11(8,13)5-16-10/h2-3,6-8,10,13H,4-5H2,1H3/t6-,7?,8-,10?,11-/m1/s1 226.08 5316976 BXGC0033320 n.a C15H26O PEXFPFKCJPWRDJ-QFEQQRJNSA-N C[C@H]1CC[C@]23[C@@H]1CC[C@]2(C)C[C@H]([C@@]3(C)O)C InChI=1S/C15H26O/c1-10-5-8-15-12(10)6-7-13(15,3)9-11(2)14(15,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,13+,14+,15-/m0/s1 222.2 BXGC0033321 Kurchaline C23H37NO2 LWZNDYKDUGVSBN-OMCISZLKSA-N C/C=C/1\C(O)CC2C1(C)CCC1C2CC=C2C1(C)CC(O)C(C2)N(C)C InChI=1S/C23H37NO2/c1-6-16-20(25)12-18-15-8-7-14-11-19(24(4)5)21(26)13-23(14,3)17(15)9-10-22(16,18)2/h6-7,15,17-21,25-26H,8-13H2,1-5H3/b16-6+ (17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,16-diol 359.28 5318883 BXGC0033322 n.a C20H21NO4 YZJSPCJOYGREGX-UHFFFAOYSA-N COc1cccc2c1n(C)c1cc(O)c(c(c1c2=O)O)CC=C(C)C InChI=1S/C20H21NO4/c1-11(2)8-9-12-15(22)10-14-17(19(12)23)20(24)13-6-5-7-16(25-4)18(13)21(14)3/h5-8,10,22-23H,9H2,1-4H3 339.15 BXGC0033323 n.a C34H52O2 WAHSICHAYKKWOI-OCFHQZTFSA-N OCC#CC#CCCCCCCCCCCC#CCCCCCCCCCCCC/C=C/[C@@H](C#C)O InChI=1S/C34H52O2/c1-2-34(36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35/h1,30,32,34-36H,5-24,26,28,33H2/b32-30+/t34-/m1/s1 492.4 BXGC0033324 Pinobanksin-5-methylether C16H14O5 NIMIDMFTGGTHOH-JKSUJKDBSA-N COc1cc(O)cc2c1C(=O)[C@@H]([C@H](O2)c1ccccc1)O InChI=1S/C16H14O5/c1-20-11-7-10(17)8-12-13(11)14(18)15(19)16(21-12)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1 (2R,3R)-3,7-dihydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one 286.08 147459 CHEMBL1096213 BXGC0033325 cytochalasin H C30H39NO5 NAEWXXDGBKTIMN-OWTACEMYSA-N CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@H](C/C=C/[C@@H]2[C@]31C(=N[C@H]([C@@H]3[C@H](C)C(=C)[C@H]2O)Cc1ccccc1)O)C InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14+/t18-,19+,23-,24-,25+,26-,27+,29-,30+/m0/s1 493.28 13892272 BXGC0033326 n.a C35H66O9 KFVHJOURCDULTC-KXGSVLIQSA-N CCCCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@](OC1=O)(C)O)O)O)O)O)O)O InChI=1S/C35H66O9/c1-3-4-5-6-7-8-9-10-11-15-21-30(38)32(40)23-24-33(41)31(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-27-26-35(2,43)44-34(27)42/h26,28-33,36-41,43H,3-25H2,1-2H3/t28-,29-,30+,31-,32-,33+,35+/m1/s1 630.47 BXGC0033327 Norfissilandione C18H13NO5 SKPNHOLSZDWKBD-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)cc1c3c2C2=C(OCO2)CC3=CCN1 InChI=1S/C18H13NO5/c1-22-12-6-11(20)15-9(17(12)21)5-10-14-8(2-3-19-10)4-13-18(16(14)15)24-7-23-13/h2,5-6,19H,3-4,7H2,1H3 323.08 100927181 BXGC0033328 Bruceine E C20H28O9 ZBXITHPYBBXZRG-JGXCXBGPSA-N O[C@H]1C=C(C)[C@H]2C(C1O)(C)C1C(O)C(O)C3([C@]4(C1([C@@H](C2)OC(=O)C4O)CO3)O)C InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11?,12?,13?,14?,15?,17?,18?,19?,20+/m0/s1 412.17 10341594 BXGC0033329 isobutyl acetate C6H12O2 FGKJLKRYENPLQH-UHFFFAOYSA-M CC(CCC(=O)[O-])C InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 4-methylpentanoate 115.08 4275592 50340062 BXGC0033330 ethyl (chlorosulfonyl)acetate C4H7ClO4S DWCZKKQRUBQFIB-UHFFFAOYSA-N CCOC(=O)CS(=O)(=O)Cl InChI=1S/C4H7ClO4S/c1-2-9-4(6)3-10(5,7)8/h2-3H2,1H3 ethyl 2-chlorosulfonylacetate 185.98 12225100 BXGC0033331 DEACETYLASPERULOSIDE C16H20O10 BDLDISNCZVBVKG-YYFGDFGFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20O10/c17-2-5-1-7-10-6(14(22)24-7)4-23-15(9(5)10)26-16-13(21)12(20)11(19)8(3-18)25-16/h1,4,7-13,15-21H,2-3H2/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1 372.11 44593378 CHEMBL462113 BXGC0033332 Papyrioside LH C48H72O18 HQHPGJDVUZNSTL-RGYNYWHMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC=C6[C@@]5(C)CC[C@@H]5[C@]6(C)CCC(=O)C5(C)C)[C@@H]4CC(C(=O)C3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H72O18/c1-21-30(52)32(54)35(57)40(62-21)65-38-24(19-49)63-39(37(59)34(38)56)61-20-25-31(53)33(55)36(58)41(64-25)66-42(60)48-16-15-46(7)22(23(48)17-43(2,3)29(51)18-48)9-10-27-45(6)13-12-28(50)44(4,5)26(45)11-14-47(27,46)8/h9-10,21,23-26,30-41,4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6bS,8aR,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,7 936.47 10748397 BXGC0033333 hexacosan-4-olide C26H50O2 KWOWNYUWWHKUCK-VWLOTQADSA-N CCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-26(27)28-25/h25H,2-24H2,1H3/t25-/m0/s1 (5S)-5-docosyloxolan-2-one 394.38 10992904 BXGC0033334 n.a C24H28O9 HNKVZWMTWXMQLZ-OZZDUZMZSA-N COC(=O)C1(CCCC2=C1[C@H](OC(=O)C)C[C@H]([C@@]12C[C@H](OC1=O)c1cocc1)C)C(=O)OC InChI=1S/C24H28O9/c1-13-10-17(32-14(2)25)19-16(6-5-8-23(19,20(26)29-3)21(27)30-4)24(13)11-18(33-22(24)28)15-7-9-31-12-15/h7,9,12-13,17-18H,5-6,8,10-11H2,1-4H3/t13-,17-,18+,24-/m1/s1 460.17 BXGC0033335 octadien-2-one C8H12O LWRKMRFJEUFXIB-UHFFFAOYSA-N CCC=CC=CC(=O)C InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3 octa-3,5-dien-2-one 124.09 181575 BXGC0033336 n.a C14H23N3O8S JQWABENXVMJJMW-XHNCKOQMSA-N OC(=O)CN=C([C@H](N=C(CC[C@@H](C(=O)O)N)O)CSC[C@@H](C(=O)O)C)O InChI=1S/C14H23N3O8S/c1-7(13(22)23)5-26-6-9(12(21)16-4-11(19)20)17-10(18)3-2-8(15)14(24)25/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/t7-,8-,9+/m0/s1 393.12 BXGC0033337 n.a C39H63NO15 ZGKBDJKFINKSNH-OIOSUVJKSA-N O=CC[C@H]1C[C@H](C)[C@@H](O)/C=C/C=C/C[C@@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)OC(=O)C)OC)OC(=O)C)C InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/b12-11+ 785.42 BXGC0033338 Regaloside C C18H24O11 DVLNCWXFKKSRQB-NSVVQGBUSA-N OC[C@H]1O[C@@H](OC[C@@H](COC(=O)/C=C/c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H24O11/c19-6-13-15(24)16(25)17(26)18(29-13)28-8-10(20)7-27-14(23)4-2-9-1-3-11(21)12(22)5-9/h1-5,10,13,15-22,24-26H,6-8H2/b4-2+/t10-,13-,15-,16+,17-,18-/m1/s1 [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 416.13 14135348 BXGC0033339 n.a C19H26O6 XUHYKMMJONZMMS-ZFKWTBDDSA-N O=C(C(C)C)OC/C/1=C\CC[C@]2(C)O[C@@H]2[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O InChI=1S/C19H26O6/c1-10(2)17(21)23-9-12-6-5-7-19(4)16(25-19)15(20)14-11(3)18(22)24-13(14)8-12/h6,10,13-16,20H,3,5,7-9H2,1-2,4H3/b12-6-/t13-,14+,15-,16+,19-/m0/s1 350.17 BXGC0033340 Esulatin A C36H50O16 QLMXVPKQTUZUIB-WXRBLWNSSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(C)(C)[C@H]2[C@H]([C@H](C(=O)[C@@]3([C@@H]1[C@@H](OC(=O)C)[C@](C3)(C)OC(=O)C)OC(=O)C)C)O2 InChI=1S/C36H50O16/c1-15(2)33(44)50-26-16(3)25(45-18(5)37)24-30(47-20(7)39)35(13,51-22(9)41)14-36(24,52-23(10)42)29(43)17(4)27-31(49-27)34(11,12)32(48-21(8)40)28(26)46-19(6)38/h15,17,24-28,30-32H,3,14H2,1-2,4-13H3/t17-,24+,25+,26+,27+,28-,30-,31-,32-,35-, 738.31 6712418 CHEMBL1978293 BXGC0033341 Nonioside E C24H42O17 CPIWSFYBNFDJMU-NGSWZWPMSA-N CCCCCC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C24H42O17/c1-2-3-4-5-12(27)40-24-21(41-23-20(35)17(32)14(29)10(7-26)38-23)18(33)15(30)11(39-24)8-36-22-19(34)16(31)13(28)9(6-25)37-22/h9-11,13-26,28-35H,2-8H2,1H3/t9-,10-,11-,13-,14-,15-,16+,17+,18+,19-,20-,21-,22-,23+,24+/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] hexanoate 602.24 44423082 CHEMBL227901 BXGC0033342 Dehydrosabinene C10H14 LBVRQJWOZIMWNY-UHFFFAOYSA-N CC(C12C=CC(=C)C2C1)C InChI=1S/C10H14/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7,9H,3,6H2,1-2H3 4-methylidene-1-propan-2-ylbicyclo[3.1.0]hex-2-ene 134.11 524198 BXGC0033343 Dipetalin C20H22O4 NOGMHSRRWYDWTM-UHFFFAOYSA-N COc1c2C=CC(Oc2c2c(c1CC=C(C)C)oc(=O)cc2)(C)C InChI=1S/C20H22O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6,8-11H,7H2,1-5H3 5-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-8-one 326.15 5316928 BXGC0033344 amurensinine C20H21NO4 CHGJYZLWIIUFAG-CVEARBPZSA-N COc1cc2C[C@@H]3N(C[C@H](c2cc1OC)c1c3cc2c(c1)OCO2)C InChI=1S/C20H21NO4/c1-21-9-15-12-6-18(23-3)17(22-2)5-11(12)4-16(21)14-8-20-19(7-13(14)15)24-10-25-20/h5-8,15-16H,4,9-10H2,1-3H3/t15-,16+/m1/s1 339.15 10958724 BXGC0033345 n.a C15H18O4 MKVPSLGZDZXYME-CABCVRRESA-N OCc1coc(c1)C[C@]1(C)CC[C@@H](O1)c1cocc1 InChI=1S/C15H18O4/c1-15(7-13-6-11(8-16)9-18-13)4-2-14(19-15)12-3-5-17-10-12/h3,5-6,9-10,14,16H,2,4,7-8H2,1H3/t14-,15+/m1/s1 262.12 BXGC0033346 n.a C21H32O3 OPJKPDMXOSUANW-RYLXDESZSA-N CO[C@H]1OC(=O)C(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h13,16-18H,1,6-12H2,2-5H3/t16-,17-,18-,21+/m0/s1 332.24 BXGC0033347 [4-[(1R)-1-Acetyloxyprop-2-Enyl]Phenyl] Acetate C13H14O4 JAMQIUWGGBSIKZ-CYBMUJFWSA-N C=C[C@H](c1ccc(cc1)OC(=O)C)OC(=O)C InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m1/s1 [4-[(1R)-1-acetyloxyprop-2-enyl]phenyl] acetate 234.09 44219741 CHEMBL414656 BXGC0033348 n.a C38H44O12 HTQXQVMIWWLNLG-MRTIZOOFSA-N C=C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H]2[C@]3(C)[C@H](OC(=O)c4ccccc4)[C@H](O)[C@@H](C([C@H]3C[C@@H]([C@@]2(C(=O)[C@]1(C)O)O)OC(=O)C)(C)C)OC(=O)C InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(48-21(3)40)27(41)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27-,28+,29+,30+,31-,36-,37-,38- 692.28 BXGC0033349 n.a C41H78O2 HXOPHIGECNIDJY-FAIXQHPJSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1COC(=O)C=C1 InChI=1S/C41H78O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40-37-38-41(42)43-39-40/h37-38,40H,2-36,39H2,1H3/t40-/m0/s1 602.6 BXGC0033350 n.a C27H42O16 WNZZSOHZUPLGJX-RSVVSZCZSA-N OC[C@H]1O[C@@H](OC[C@@H]2C[C@H](O)[C@H]([C@@H](O2)OCC2=CO[C@H]([C@H]3[C@@H]2C2OC2[C@@]3(O)CO)OC(=O)CC(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H42O16/c1-10(2)3-15(31)42-24-17-16(22-23(43-22)27(17,36)9-29)11(6-37-24)7-38-25-18(32)13(30)4-12(40-25)8-39-26-21(35)20(34)19(33)14(5-28)41-26/h6,10,12-14,16-26,28-30,32-36H,3-5,7-9H2,1-2H3/t12-,13-,14+,16+,17+,18+,19+,20-,21+,22?,23?,24-,25+, [(1bS,5S,5aS,6S)-2-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)-1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-5-yl] 3-methylbutanoa 622.25 6325058 BXGC0033351 ISOCOLUMBIN C20H22O6 AALLCALQGXXWNA-VBFYFJBNSA-N O=C1O[C@H](C[C@]2([C@H]1CC[C@]1([C@@H]2[C@@H]2C=C[C@@]1(O)C(=O)O2)C)C)c1cocc1 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14+,15+,18-,19-,20+/m0/s1 358.14 46173925 BXGC0033352 Mangoxanthone C23H24O6 PMCGDAQXOZHJMW-UHFFFAOYSA-N CC(=CCc1c2OC(Cc2c(c2c1oc1ccc(cc1c2=O)O)O)C(O)(C)C)C InChI=1S/C23H24O6/c1-11(2)5-7-13-21-15(10-17(29-21)23(3,4)27)20(26)18-19(25)14-9-12(24)6-8-16(14)28-22(13)18/h5-6,8-9,17,24,26-27H,7,10H2,1-4H3 4,7-dihydroxy-2-(2-hydroxypropan-2-yl)-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one 396.16 101763994 BXGC0033353 n.a C13H18O8 LWEHRPZXRYZMDC-LBELIVKGSA-N OC[C@H]1O[C@H](Oc2ccc(cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13+/m1/s1 302.1 BXGC0033354 Trigoneoside VIII C44H72O18 AALVUUMVCUHIRJ-QLADEKFDSA-N OC[C@H]1O[C@@H](OC[C@@H](CCC2=C(C)[C@H]3[C@@H](O2)C[C@@H]2[C@]3(C)CC[C@H]3[C@H]2CC[C@@H]2[C@]3(C)C[C@H]([C@@H](C2)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H72O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-8-26-19(2)31-28(59-26)12-23-21-7-6-20-11-27(24(46)13-44(20,4)22(21)9-10-43(23,31)3)60-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)25(47)16-57-40/h18,20-25,27-42,45-55H,5-17H2,1-4H 888.47 6326201 BXGC0033355 3-Methylcyclohex-3-enone C7H10O MHBNXZDNKOXHCX-UHFFFAOYSA-N O=C1CCC=C(C1)C InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h3H,2,4-5H2,1H3 3-methylcyclohex-3-en-1-one 110.07 520546 BXGC0033356 isonotholaenic acid C17H18O5 GAWSNXBLUNVZCK-UHFFFAOYSA-N COc1ccc(cc1)CCc1cc(O)cc(c1C(=O)O)OC InChI=1S/C17H18O5/c1-21-14-7-4-11(5-8-14)3-6-12-9-13(18)10-15(22-2)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20) 4-hydroxy-2-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid 302.12 10017784 CHEMBL68178 BXGC0033357 4-[[(2R)-3,3-Dimethyloxiran-2-Yl]Methoxy]Furo[3,2-G]Chromen-7-One C16H14O5 QTAGQHZOLRFCBU-CYBMUJFWSA-N O=c1ccc2c(o1)cc1c(c2OC[C@H]2OC2(C)C)cco1 InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m1/s1 4-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one 286.08 928465 CHEMBL1609439 BXGC0033358 hupehenine C27H45NO2 NEMWYOKGHGSVSC-MSSYMPDSSA-N O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@H]1C)C InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1 415.35 14240934 BXGC0033359 SOLANIGROSIDE H C51H82O22 DYHUTWXSTAKMRJ-WFWBPIRHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([ InChI=1S/C51H82O22/c1-20-9-14-50(64-19-20)23(4)51(63)31(73-50)16-28-26-8-7-24-15-25(10-12-48(24,5)27(26)11-13-49(28,51)6)67-47-43(72-44-38(60)35(57)32(54)21(2)65-44)40(62)41(30(18-53)69-47)70-46-42(37(59)33(55)22(3)66-46)71-45-39(61)36(58)34(56)29(17-52)6 1046.53 16083123 CHEMBL449197 BXGC0033360 Polygoacetophenoside C14H18O10 ZUWXQUMKYTWEHJ-UURCPNQXSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c(c2O)C(=O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O10/c1-4(16)8-5(17)2-6(18)13(10(8)20)24-14-12(22)11(21)9(19)7(3-15)23-14/h2,7,9,11-12,14-15,17-22H,3H2,1H3/t7-,9-,11+,12-,14+/m1/s1 1-[2,4,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 346.09 5320664 BXGC0033361 n.a C24H28O14 OCGVUJOAGGZNKK-HEDOZFJWSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)cc1c(c2O)C(=O)OC1 InChI=1S/C24H28O14/c1-33-10-3-8-2-9-5-34-22(32)15(9)18(28)14(8)12(4-10)37-24-21(31)19(29)17(27)13(38-24)7-36-23-20(30)16(26)11(25)6-35-23/h2-4,11,13,16-17,19-21,23-31H,5-7H2,1H3/t11-,13-,16+,17-,19+,20-,21-,23+,24-/m1/s1 9-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one 540.15 16216015 BXGC0033362 2'-Methoxy-3',4',7-trihydroxyisoflavone C16H12O6 XFAMBGFUJZVEQW-UHFFFAOYSA-N COc1c(O)c(O)ccc1c1coc2c(c1=O)ccc(c2)O InChI=1S/C16H12O6/c1-21-16-9(4-5-12(18)15(16)20)11-7-22-13-6-8(17)2-3-10(13)14(11)19/h2-7,17-18,20H,1H3 3-(3,4-dihydroxy-2-methoxyphenyl)-7-hydroxychromen-4-one 300.06 101785462 BXGC0033363 euonine C38H47NO18 QIHHQEWWGMEJTH-UXDJDSGMSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17?,26-,27-,2 805.28 13918136 CHEMBL498972 BXGC0033364 1-Heneicosene C21H42 JTOGFHAZQVDOAO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC=C InChI=1S/C21H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3H,1,4-21H2,2H3 henicos-1-ene 294.33 3015374 BXGC0033365 Gardenin C21H22O9 MQBFFYQCZCKSBX-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3 5-hydroxy-6,7,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 418.13 261859 153263 CHEMBL77705 BXGC0033366 naringin C27H32O14 DFPMSGMNTNDNHN-ODOGPVEPSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25?,26-,27+/m0/s1 7-[(2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 580.18 74787988 BXGC0033367 Meliatoosenin J C37H48O14 UEJRZXSOQCUTTA-WVIGIDJZSA-N CCC(C(=O)O[C@@H]1OC[C@@]23[C@H]([C@]1(C)[C@H](OC(=O)C)[C@@H]([C@@H]2O)OC(=O)C)C[C@@H]1[C@@]2([C@@H]3C(=O)[C@H](OC(=O)C)[C@@]3([C@@]2(O1)[C@H](O)C[C@H]3c1ccoc1)C)C)C InChI=1S/C37H48O14/c1-9-16(2)31(44)50-32-33(6)22-13-24-35(8)27(36(22,15-46-32)28(43)26(47-17(3)38)30(33)49-19(5)40)25(42)29(48-18(4)39)34(7)21(20-10-11-45-14-20)12-23(41)37(34,35)51-24/h10-11,14,16,21-24,26-30,32,41,43H,9,12-13,15H2,1-8H3/t16?,21-,22-,23+ 716.3 101562405 BXGC0033368 neferine C38H44N2O6 MIBATSHDJRIUJK-ROJLCIKYSA-N COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1N(C)CCc3c1cc(OC)c(c3)OC)c(c2)OC InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol 624.32 159654 CHEMBL455560 BXGC0033369 4-isopropenyltoluene C10H12 WAEOXIOXMKNFLQ-UHFFFAOYSA-N C=CCc1ccc(cc1)C InChI=1S/C10H12/c1-3-4-10-7-5-9(2)6-8-10/h3,5-8H,1,4H2,2H3 1-methyl-4-prop-2-enylbenzene 132.09 76851 BXGC0033370 (+)-3-Menthene C10H18 YYCPSEFQLGXPCO-VIFPVBQESA-N C[C@@H]1CCC(=CC1)C(C)C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h6,8-9H,4-5,7H2,1-3H3/t9-/m0/s1 (4R)-4-methyl-1-propan-2-ylcyclohexene 138.14 23616903 BXGC0033371 n.a C20H20O8 ROJRNQOAUDCMES-MOTZXUDYSA-N CCOC(=O)[C@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C20H20O8/c1-2-27-20(26)18(11-13-4-7-15(22)17(24)10-13)28-19(25)8-5-12-3-6-14(21)16(23)9-12/h3-10,18,21-24H,2,11H2,1H3/b8-5+/t18-/m0/s1 388.12 BXGC0033372 erycibelline C7H13NO2 GXCZZQGJZNJSBW-UHFFFAOYSA-N OC1CCC2NC1C(O)C2 InChI=1S/C7H13NO2/c9-5-2-1-4-3-6(10)7(5)8-4/h4-10H,1-3H2 8-azabicyclo[3.2.1]octane-4,6-diol 143.09 129917 BXGC0033373 (R)-3-Hydroxybutanoate C4H8O3 WHBMMWSBFZVSSR-GSVOUGTGSA-N C[C@H](CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 (3R)-3-hydroxybutanoic acid 104.05 92135 3HR 50412190 CHEMBL1162484 BXGC0033374 n.a C28H34O11 KNUOXLNUCZEUJG-AIDWDUFRSA-N COc1cc(/C=C/COC(=O)C[C@](CC(=O)O)(O)C)c(c(c1O)OC)C/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C28H34O11/c1-28(34,15-23(29)30)16-24(31)39-11-7-9-18-14-22(37-4)26(33)27(38-5)19(18)10-6-8-17-12-20(35-2)25(32)21(13-17)36-3/h6-9,12-14,32-34H,10-11,15-16H2,1-5H3,(H,29,30)/b8-6+,9-7+/t28-/m0/s1 546.21 BXGC0033375 n.a C27H45NO3 PXQFHWPNHJMPKN-LUTKPCGNSA-N C[C@H]1CC[C@H](NC1)[C@H]([C@@H]1[C@H](O)C[C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H45NO3/c1-15-5-8-22(28-14-15)16(2)25-23(30)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(31)27(21,25)4/h6,15-16,18-25,28-31H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,22-,23+,24-,25+,26-,27+/m0/s1 431.34 BXGC0033376 Apuleisin C18H16O9 GNHURUAFLJVHLD-UHFFFAOYSA-N COc1ccc(c(c1O)O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O InChI=1S/C18H16O9/c1-24-8-5-4-7(12(19)13(8)20)17-18(26-3)16(23)11-9(27-17)6-10(25-2)14(21)15(11)22/h4-6,19-22H,1-3H3 2-(2,3-dihydroxy-4-methoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one 376.08 44259892 BXGC0033377 Ephedradine c C30H40N4O5 ROGWZMZVDLVUGM-QKZGOTKPSA-N COc1cc(ccc1OC)[C@@H]1Oc2c3[C@H]1C(=O)N1CCCCNCCCN[C@H](c(c3)cc2)CC(=NCCC1)O InChI=1S/C30H40N4O5/c1-37-25-10-8-21(18-26(25)38-2)29-28-22-17-20(7-9-24(22)39-29)23-19-27(35)33-14-6-16-34(30(28)36)15-4-3-11-31-12-5-13-32-23/h7-10,17-18,23,28-29,31-32H,3-6,11-16,19H2,1-2H3,(H,33,35)/t23-,28+,29-/m0/s1 536.3 5317049 BXGC0033378 3beta-[(2,6-Dideoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-beta-D-galactopyranosyl)oxy]-14-hydroxy-5alpha,14beta-card-20(22)-enolide C36H56O12 BPGWSHOXZQEBEG-ZSUOEGRASA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H56O12/c1-18-32(48-33-31(41)30(40)29(39)26(16-37)47-33)25(43-4)15-28(45-18)46-21-7-10-34(2)20(14-21)5-6-24-23(34)8-11-35(3)22(9-12-36(24,35)42)19-13-27(38)44-17-19/h13,18,20-26,28-33,37,39-42H,5-12,14-17H2,1-4H3/t18-,20+,21+,22-,23+,24-,25-,26 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]- 680.38 101632322 BXGC0033379 echinocystic acid C30H48O4 YKOPWPOFWMYZJZ-PRIAQAIDSA-N O[C@@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@@]1(CCC(C2)(C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1 (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 73309 CHEMBL230128 BXGC0033380 (2R,3S)-4'-O-methyl-2,3-dihydromyricetin C16H14O8 NKPORGOKKIBGPG-HUUCEWRRSA-N COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O)O InChI=1S/C16H14O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,14-15,17-20,22H,1H3/t14-,15-/m1/s1 (2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 334.07 11244528 CHEMBL484429 BXGC0033381 LITSEAHUMULANES A C15H24O2 SSWUIXHLQYARRL-YCNBAEJOSA-N C[C@@H]1CCC(=O)C(=C)CC[C@H](C(/C=C/1)(C)C)O InChI=1S/C15H24O2/c1-11-5-7-13(16)12(2)6-8-14(17)15(3,4)10-9-11/h9-11,14,17H,2,5-8H2,1,3-4H3/b10-9+/t11-,14-/m1/s1 (4R,5E,8R)-8-hydroxy-4,7,7-trimethyl-11-methylidenecycloundec-5-en-1-one 236.18 11118053 CHEMBL505858 BXGC0033382 dammarane C30H54 OORMXZNMRWBSTK-XYCZMWNLSA-N CC(CCC[C@H]([C@H]1CC[C@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29+,30-/m1/s1 (5S,8R,9R,10S,13R,14S,17R)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene 414.42 3036917 BXGC0033383 n.a C53H90O21 WZSGJIDFWINBDL-DAANLCSLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C/C=C/C(OC)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C53H90O21/c1-25-34(57)38(61)41(64)46(70-25)74-43-42(73-45-40(63)36(59)29(56)23-68-45)37(60)30(21-54)71-47(43)72-33-15-18-50(6)31(49(33,4)5)14-20-52(8)32(50)12-11-26-27(13-19-51(26,52)7)53(65,17-10-16-48(2,3)66-9)24-69-44-39(62)35(58)28(55)22-67-4 1062.6 BXGC0033384 VM 54159 C28H35N3O4 XNXXZRQPTAQILV-PYGUQFFJSA-N OC1=Nc2c([C@@]31C[C@]14[C@H](C3(C)C)C[C@]3(N(C1)CC[C@@H]3C)C(=O)N4C)ccc1c2OC=CC(O1)(C)C InChI=1S/C28H35N3O4/c1-16-9-11-31-15-26-14-27(25(4,5)19(26)13-28(16,31)23(33)30(26)6)17-7-8-18-21(20(17)29-22(27)32)34-12-10-24(2,3)35-18/h7-8,10,12,16,19H,9,11,13-15H2,1-6H3,(H,29,32)/t16-,19-,26+,27+,28+/m0/s1 477.26 9898611 CHEMBL2252929 BXGC0033385 n.a C25H39NO6 UHNPYKHYGFRMJT-QDTGDTMISA-N CO[C@@H]1CC[C@]2([C@H]3[C@@]41[C@@H](N(C2)CC)[C@@H](C3)[C@]1([C@H]2[C@@H]4C[C@H]([C@H]2OC(=O)C)[C@@H](C1)OC)O)CO InChI=1S/C25H39NO6/c1-5-26-11-23(12-27)7-6-19(31-4)25-15-8-14-17(30-3)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)28/h14-22,27,29H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25-/m0/s1 449.28 BXGC0033386 1beta-Acetoxy-3-eudesmen-11-ol C17H28O3 XMGIZKYPGMHBEN-JYYAWHABSA-N CC(=O)O[C@@H]1CC=C([C@H]2[C@@]1(C)CC[C@H](C2)C(O)(C)C)C InChI=1S/C17H28O3/c1-11-6-7-15(20-12(2)18)17(5)9-8-13(10-14(11)17)16(3,4)19/h6,13-15,19H,7-10H2,1-5H3/t13-,14+,15-,17-/m1/s1 [(1R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] acetate 280.2 101928775 BXGC0033387 Artesin[sesquiterpene] C15H22O3 BWOPOAOBPJWDBF-UWSPEPLBSA-N O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@@]1(C2=C(C)CC[C@H]1O)C InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-11,13,16H,4-7H2,1-3H3/t9-,10-,11+,13-,15-/m0/s1 (3S,3aS,5aR,6R,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one 250.16 10422228 CHEMBL3622766 BXGC0033388 Bakuchalcone C20H20O5 ZRPXWNBCRBPVHB-WEVVVXLNSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)CC(O2)C(O)(C)C InChI=1S/C20H20O5/c1-20(2,24)18-11-15-17(25-18)10-8-14(19(15)23)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+ (E)-1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 340.13 6476086 BXGC0033389 Zinc;1-Oxidopyridine-2-Thione 2C5H4NOS.Zn PICXIOQBANWBIZ-UHFFFAOYSA-N S=c1ccccn1[O-].S=c1ccccn1[O-].[Zn+2] InChI=1S/2C5H4NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2 zinc;1-oxidopyridine-2-thione 126 3005837 CHEMBL3392049 BXGC0033390 cholesta-5,7,8(14),22E-tetraen-3-one C27H38O AJRNPFZYKICTEM-AQAVSRJYSA-N CC(C/C=C/[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C InChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1 (9R,10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 378.29 6442479 BXGC0033391 n.a C27H30O14 RPMNUQRUHXIGHK-SLNHTJRHSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 578.16 BXGC0033392 santalol C15H24O OJYKYCDSGQGTRJ-INLOORNJSA-N OC/C(=C/CC[C@@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14+,15-/m1/s1 (E)-2-methyl-5-[(1R,3S,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol 220.18 12315259 BXGC0033393 n.a C22H28N2O5 IXWWTVSMMIIIFZ-XEXNZASOSA-N COC=C([C@@H]1C[C@@H]2N(C[C@H]1CC)CC[C@@]12C(=Nc2c1c(O)ccc2)O)C(=O)OC InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/t13-,14-,18+,22+/m1/s1 400.2 BXGC0033394 Sabphenol A C17H22O3 WSHKAGKWGOYQPX-UHFFFAOYSA-N O=Cc1cc(CC=C(C)C)c(c(c1CC=C(C)C)O)O InChI=1S/C17H22O3/c1-11(2)5-7-13-9-14(10-18)15(8-6-12(3)4)17(20)16(13)19/h5-6,9-10,19-20H,7-8H2,1-4H3 3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)benzaldehyde 274.16 15229438 BXGC0033395 n.a C9H16O2S2 BWCBRBXZARMWOF-CTFIUVJVSA-N C=CC[C@H]1[C@H](C)[C@H]([C@@H]([S@@]1=O)SO)C InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4,6-10H,1,5H2,2-3H3/t6-,7-,8+,9-,13-/m1/s1 220.06 BXGC0033396 5-((2r,3s)-4-(4-hydroxy-3-methoxyphenyl)-3-methylbutan-2-yl)-3-methoxybenzene-1,2-diol C19H24O5 ZZYMCNQFEJEDAR-NWDGAFQWSA-N COc1cc(ccc1O)C[C@@H]([C@H](c1cc(O)c(c(c1)OC)O)C)C InChI=1S/C19H24O5/c1-11(7-13-5-6-15(20)17(8-13)23-3)12(2)14-9-16(21)19(22)18(10-14)24-4/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+/m0/s1 332.16 129834508 BXGC0033397 n.a C25H32O7 FLJQRHBQUIFRIX-BLYMVVPKSA-N C/C(=C\CC[C@@]([C@@H](O)C)(O)C)/C(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C InChI=1S/C25H32O7/c1-15(9-8-12-25(5,31)16(2)26)23(30)32-14-24(3,4)13-19-20(27)17-10-6-7-11-18(17)21(28)22(19)29/h6-7,9-11,16,26,29,31H,8,12-14H2,1-5H3/b15-9+/t16-,25-/m0/s1 444.21 BXGC0033398 Glehlinoside B C35H44O15 SVPKUNMJXRVIMU-HRRQEPAUSA-N OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)CO)Cc1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](COC(=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H44O15/c1-44-25-11-18(5-7-23(25)38)9-21(15-36)22(16-37)10-19-12-27(46-3)33(28(13-19)47-4)50-35-32(42)31(41)30(40)29(49-35)17-48-34(43)20-6-8-24(39)26(14-20)45-2/h5-8,11-14,21-22,29-32,35-42H,9-10,15-17H2,1-4H3/t21-,22-,29+,30+,31-,32+,35-/m0/s [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate 704.27 10349810 BXGC0033399 Octadecanoic acid C18H36O2 QIQXTHQIDYTFRH-GTFORLLLSA-N CCCCCCCCCCCCCCCCC[14C](=O)O InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/i18+2 octadecanoic acid 284.27 164708 BXGC0033400 n.a C15H16Br3ClO2 WWWLGURLJAZMJB-FMWVPMJOSA-N BrC=C=C[C@@H]1/C=C/[C@H](Cl)CC2=C(C[C@@H]([C@@H]([C@@H](O1)C)O2)Br)Br InChI=1S/C15H16Br3ClO2/c1-9-15-13(18)8-12(17)14(21-15)7-10(19)4-5-11(20-9)3-2-6-16/h3-6,9-11,13,15H,7-8H2,1H3/b5-4+/t2-,9+,10+,11-,13+,15-/m1/s1 499.84 BXGC0033401 lespenefril C27H30O14 PUPKKEQDLNREIM-YMCFDUETSA-N Oc1ccc(cc1)c1oc2cc(O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9?,10?,17-,18-,20-,21?,22?,23-,26-,27-/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 578.16 44258935 BXGC0033402 itrabin C35H64O7 OXYUXHXSELOKOO-FCLPELCPSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H]1C(=O)O[C@H]([C@@H]1O)C)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-11-14-17-20-28(36)30-22-24-32(41-30)33-25-23-31(42-33)29(37)21-18-15-12-9-8-10-13-16-19-27-34(38)26(2)40-35(27)39/h26-34,36-38H,3-25H2,1-2H3/t26-,27-,28-,29+,30+,31+,32+,33+,34-/m0/s1 (3S,4R,5S)-4-hydroxy-3-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-5-methyloxolan-2-one 596.47 101949518 BXGC0033403 n.a C22H32O11 KNUPPNGCEAQRSV-FAUVKEILSA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H32O11/c1-4-5-11-6-7-12(13(8-11)29-3)32-22-20(28)18(26)16(24)14(33-22)9-30-21-19(27)17(25)15(23)10(2)31-21/h4,6-8,10,14-28H,1,5,9H2,2-3H3/t10-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 472.19 BXGC0033404 N-Methyl-N-[1-((3S,5S,8R,9S,10S,13S,14S,17S)-10-Methyl-13-(S)-Methyl-3-Methylamino-Hexadecahydro-Cyclopenta[A]Phenanthren-17-Yl)-Ethyl]-Acetamide C25H44N2O WRFQFEGHCJALCO-MENSBAHOSA-N CN[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C(=O)C)C)C)C)C InChI=1S/C25H44N2O/c1-16(27(6)17(2)28)21-9-10-22-20-8-7-18-15-19(26-5)11-13-24(18,3)23(20)12-14-25(21,22)4/h16,18-23,26H,7-15H2,1-6H3/t16-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1 N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide 388.35 44364863 50135150 CHEMBL147346 BXGC0033405 Coumaric acid O-glucoside C15H18O8 LJFYQZQUAULRDF-FDGSXQGBSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+/t10-,12-,13+,14-,15-/m1/s1 (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 326.1 9840292 CHEMBL3978496 BXGC0033406 Kessyl acetate C17H28O3 SXGDMINSYARVTP-SQBIHOIPSA-N CC(=O)O[C@@H]1CC([C@@H]2C1[C@]1(C)CC[C@H](C2)C(O1)(C)C)C InChI=1S/C17H28O3/c1-10-8-14(19-11(2)18)15-13(10)9-12-6-7-17(15,5)20-16(12,3)4/h10,12-15H,6-9H2,1-5H3/t10?,12-,13-,14-,15?,17+/m1/s1 280.2 6325469 BXGC0033407 4''-Deoxyterphenyllin C20H18O4 LVUGIAPKIURDNR-UHFFFAOYSA-N COc1cc(c2ccccc2)c(c(c1c1ccc(cc1)O)O)OC InChI=1S/C20H18O4/c1-23-17-12-16(13-6-4-3-5-7-13)20(24-2)19(22)18(17)14-8-10-15(21)11-9-14/h3-12,21-22H,1-2H3 2-(4-hydroxyphenyl)-3,6-dimethoxy-5-phenylphenol 322.12 57345621 CHEMBL1951870 BXGC0033408 normacromerine C11H17NO3 QSUCQAULQIAOEP-VIFPVBQESA-N CNC[C@@H](c1ccc(c(c1)OC)OC)O InChI=1S/C11H17NO3/c1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3/h4-6,9,12-13H,7H2,1-3H3/t9-/m0/s1 (1R)-1-(3,4-dimethoxyphenyl)-2-(methylamino)ethanol 211.12 12888928 BXGC0033409 ribisin B C14H14O5 SWZHEXQWHYRGEY-YUTCNCBUSA-N CO[C@@H]1[C@H](OC)C(=O)c2c([C@@H]1O)oc1c2cccc1 InChI=1S/C14H14O5/c1-17-13-10(15)9-7-5-3-4-6-8(7)19-12(9)11(16)14(13)18-2/h3-6,11,13-14,16H,1-2H3/t11-,13+,14-/m0/s1 (2S,3S,4R)-4-hydroxy-2,3-dimethoxy-3,4-dihydro-2H-dibenzofuran-1-one 262.08 71461529 CHEMBL2208236 BXGC0033410 n.a C16H13NO4 YMXGETAKQNEFRX-CYBMUJFWSA-N OC[C@H](c1cccc2c1ncc1c2cc2c(c1)OCO2)O InChI=1S/C16H13NO4/c18-7-13(19)11-3-1-2-10-12-5-15-14(20-8-21-15)4-9(12)6-17-16(10)11/h1-6,13,18-19H,7-8H2/t13-/m1/s1 283.08 BXGC0033411 (25R)-3beta-[4-O-[4-O-(alpha-L-Rhamnopyranosyl)-alpha-L-rhamnopyranosyl]-beta-D-glucopyranosyloxy]spirosta-5-ene C45H72O16 CLBAIZZJADAEOT-ZVWYDXNDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-37(53)34(50)39(29(17-46)58-42)60-41-36(52)33(49)38(22(4)56-41)59-40-35(51)32(48)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 21603983 BXGC0033412 Yuanhuaoate E C37H46O11 CVBJNFGURGOCOF-INWCUTKTSA-N CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@@H]3O[C@]3(CO)[C@H]([C@]3([C@H]([C@@]2(O)[C@@H]([C@H]([C@@]1(O)C(=C)C)OC(=O)c1ccccc1)C)C=C(C3=O)C)O)O InChI=1S/C37H46O11/c1-6-7-8-9-10-11-15-18-26(39)46-31-27-30-34(20-38,48-30)33(42)37(45)25(19-22(4)28(37)40)36(27,44)23(5)29(35(31,43)21(2)3)47-32(41)24-16-13-12-14-17-24/h10-19,23,25,27,29-31,33,38,42-45H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25+,27+,29- 666.3 73348817 CHEMBL2376825 BXGC0033413 Dicerandrol A C34H34O14 LMADRJRTQXNOEP-FNCICBJWSA-N OC[C@@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1OC(=O)C)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)CO)OC(=O)C)C InChI=1S/C34H34O14/c1-13-9-19(39)25-29(43)23-21(47-33(25,11-35)31(13)45-15(3)37)7-5-17(27(23)41)18-6-8-22-24(28(18)42)30(44)26-20(40)10-14(2)32(46-16(4)38)34(26,12-36)48-22/h5-8,13-14,31-32,35-36,39-42H,9-12H2,1-4H3/t13-,14-,31-,32-,33+,34+/m1/s1 666.19 CHEMBL460126 BXGC0033414 (13E)-5,8-Dihydroxylabd-13-en-12-one C20H34O3 GCFLWOHNWFXNSV-HKAOSCSESA-N C/C=C(/C(=O)C[C@H]1[C@](C)(O)CC[C@@]2([C@]1(C)CCCC2(C)C)O)\C InChI=1S/C20H34O3/c1-7-14(2)15(21)13-16-18(5)10-8-9-17(3,4)20(18,23)12-11-19(16,6)22/h7,16,22-23H,8-13H2,1-6H3/b14-7+/t16-,18-,19-,20-/m1/s1 (E)-1-[(1R,2R,4aR,8aR)-2,4a-dihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-3-en-2-one 322.25 15329765 CHEMBL3600946 BXGC0033415 litseagermacrane C15H24O2 RJCCYTWCDOEWGM-AXIGGGFBSA-N C[C@@H]1/C=C\[C@H](CCC(=C)C(=O)CC1)C(O)(C)C InChI=1S/C15H24O2/c1-11-5-8-13(15(3,4)17)9-7-12(2)14(16)10-6-11/h5,8,11,13,17H,2,6-7,9-10H2,1,3-4H3/b8-5-/t11-,13-/m1/s1 (4S,5Z,7S)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one 236.18 101248188 BXGC0033416 DEMETHOXY-7-O-METHYLCAPILLARISIN C16H12O6 KBZNDYPDNBEAGK-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)Oc1ccc(cc1)O InChI=1S/C16H12O6/c1-20-11-6-12(18)16-13(19)8-15(22-14(16)7-11)21-10-4-2-9(17)3-5-10/h2-8,17-18H,1H3 5-hydroxy-2-(4-hydroxyphenoxy)-7-methoxychromen-4-one 300.06 71391689 BXGC0033417 eurycolactone E C19H26O6 PFEUJUXMHXWDQS-WDYRSAJKSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)C2)C)C3C InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-10,12-16,20,22-23H,6H2,1-4H3/t8?,9-,10-,12+,13-,14+,15+,16+,18-,19-/m0/s1 350.17 56842876 BXGC0033418 n.a C27H30O15 USNPULRDBDVJAO-VMDWUGEZSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18-,19+,20+,21-,22+,23+,24-,26-,27+/m0/s1 596.17 BXGC0033419 2-epi-Jatrogrossidione C20H24O3 ZCRHGEOBXMVLID-ZSORPBTDSA-N CC(=C)[C@@H]1CCC(=C)[C@H]2[C@H]1C=C(C)C(=O)C1=C2C(=O)[C@@H]([C@H]1O)C InChI=1S/C20H24O3/c1-9(2)13-7-6-10(3)15-14(13)8-11(4)18(21)17-16(15)19(22)12(5)20(17)23/h8,12-15,20,23H,1,3,6-7H2,2,4-5H3/t12-,13-,14-,15-,20+/m0/s1 (2R,3R,6aS,7R,10aR)-3-hydroxy-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione 312.17 101804596 BXGC0033420 4'-methoxymagndialdehyde C19H16O4 NGLPNRNIJGIQJU-ZUVMSYQZSA-N O=C/C=C/c1ccc(c(c1)c1ccc(c(c1)/C=C/C=O)OC)O InChI=1S/C19H16O4/c1-23-19-9-7-15(13-16(19)5-3-11-21)17-12-14(4-2-10-20)6-8-18(17)22/h2-13,22H,1H3/b4-2+,5-3+ (E)-3-[4-hydroxy-3-[4-methoxy-3-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enal 308.1 23634517 CHEMBL399469 BXGC0033421 Indicumolide A C20H28O6 JUDSHVJBQAIZGM-STFPARNPSA-N C/C=C(\C(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)[C@@]([C@H](C2)O)(C)O)C)/C InChI=1S/C20H28O6/c1-6-9(2)18(22)25-13-7-10(3)12-8-14(21)20(5,24)16(12)17-15(13)11(4)19(23)26-17/h6,11,13-17,21,24H,7-8H2,1-5H3/b9-6-/t11-,13+,14+,15-,16+,17+,20+/m1/s1 [(3R,3aR,4S,8S,9R,9aS,9bS)-8,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate 364.19 44477822 BXGC0033422 Oleanolic Acid 3-O-{O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside} C53H86O21 VDRZQZWUCOHKED-BXROMGGZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C53H86O21/c1-23-32(57)41(73-44-38(63)36(61)40(28(21-55)70-44)72-43-37(62)35(60)34(59)27(20-54)69-43)39(64)45(68-23)74-42-33(58)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,47(65)66)18-16-51(24, (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydrox 1058.57 11766614 CHEMBL448368 BXGC0033423 Tetrahydroharmol hydrochloride C12H14N2O AZTMWIPCEFFOJD-SSDOTTSWSA-N Oc1ccc2c(c1)[nH]c1c2CCN[C@@H]1C InChI=1S/C12H14N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6-7,13-15H,4-5H2,1H3/t7-/m1/s1 (1R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-ol 202.11 5321850 BXGC0033424 Puertogaline A C34H30N2O6 YOHLJCJAHBBOFL-UHFFFAOYSA-N COc1cc2CCN=C3c2cc1Oc1c2C(=NCCc2cc(c1O)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1 InChI=1S/C34H30N2O6/c1-39-29-16-21-9-11-35-25-14-20-5-8-27(37)28(15-20)41-23-6-3-19(4-7-23)13-26-32-22(10-12-36-26)17-31(40-2)33(38)34(32)42-30(29)18-24(21)25/h3-8,15-18,37-38H,9-14H2,1-2H3 562.21 10099391 BXGC0033425 n.a C14H12O4 RRVNQKRQVCLIHH-DSXPNFDZSA-N C/C=C/C=C/1\C=Cc2c1c(=O)occ2C(=O)CO InChI=1S/C14H12O4/c1-2-3-4-9-5-6-10-11(12(16)7-15)8-18-14(17)13(9)10/h2-6,8,15H,7H2,1H3/b3-2+,9-4+ 244.07 BXGC0033426 forsythialan A C20H22O7 PSOMGRNIAXLWFK-TWOQFEAHSA-N COc1cc(O)cc(c1)[C@H]1OC[C@@H]([C@@H]1CO)C(=O)c1ccc(c(c1)OC)O InChI=1S/C20H22O7/c1-25-14-6-12(5-13(22)8-14)20-15(9-21)16(10-27-20)19(24)11-3-4-17(23)18(7-11)26-2/h3-8,15-16,20-23H,9-10H2,1-2H3/t15-,16-,20+/m0/s1 (4-hydroxy-3-methoxyphenyl)-[(3R,4R,5S)-5-(3-hydroxy-5-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone 374.14 44453412 CHEMBL257069 BXGC0033427 PROTOTHALIPINE C21H25NO5 OTIXTLQHXDIHCP-UHFFFAOYSA-N COc1cc2CCN(C)Cc3c(CC(=O)c2cc1OC)ccc(c3O)OC InChI=1S/C21H25NO5/c1-22-8-7-14-10-19(26-3)20(27-4)11-15(14)17(23)9-13-5-6-18(25-2)21(24)16(13)12-22/h5-6,10-11,24H,7-9,12H2,1-4H3 4-hydroxy-3,10,11-trimethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one 371.17 323258 BXGC0033428 3-O-Galloylmucic acid C28H24O16 AHOPFKRXJRLLGF-KXYIXKPASA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O16/c1-8-19(35)25(43-27(40)10-4-15(33)21(37)16(34)5-10)23(39)28(41-8)44-26-22(38)18-12(30)6-11(29)7-17(18)42-24(26)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,25,28-37,39H,1H3/t8-,19-,23+,25+,28-/m0/s1 [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate 616.11 101248998 CHEMBL4282413 BXGC0033429 Calystegine B4 C7H13NO4 FXFBVZOJVHCEDO-XHQAPYKUSA-N O[C@@H]1C2CC[C@](N2)([C@H]([C@@H]1O)O)O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5-,6+,7-/m1/s1 (2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol 175.08 45109805 BXGC0033430 erythro anethole glycol C10H14O3 MRDZSBVJWOXBRW-XVKPBYJWSA-N COc1ccc(cc1)[C@H]([C@@H](O)C)O InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3/t7-,10-/m0/s1 (1R,2S)-1-(4-methoxyphenyl)propane-1,2-diol 182.09 9799166 CHEMBL553164 BXGC0033431 n.a C20H28O9 UJAVIKYBXBAYED-KGDUUCQMSA-N O=C1O[C@@H]2C[C@@]3(O)C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]2([C@]([C@H]1O)(O)[C@@H](C)[C@H]([C@@H]3O)O)C)C)O)C InChI=1S/C20H28O9/c1-7-5-9(21)14(24)18(4)13-12(23)11(22)8(2)20(28)15(25)16(26)29-10(17(13,20)3)6-19(7,18)27/h5,8,10-15,22-25,27-28H,6H2,1-4H3/t8-,10+,11+,12-,13-,14+,15-,17+,18-,19+,20-/m0/s1 412.17 118708398 CHEMBL3317746 BXGC0033432 n.a C14H16O9 KHTXZIRYBLAGFP-RRZLQCMWSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)OC3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H16O9/c15-3-8-10(17)11(18)12(19)14(23-8)22-7-2-6(16)1-5-4-21-13(20)9(5)7/h1-2,8,10-12,14-19H,3-4H2/t8-,10-,11+,12-,14-/m1/s1 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one 328.08 73352637 CHEMBL2442458 BXGC0033433 n.a C26H36O6 ZPUDKJGXPWYQAX-RDGATRHJSA-N O[C@@H]1CCC(=O)[C@@H](C1=O)C(=O)CCCCCCCCCCCCc1ccc2c(c1)OCO2 InChI=1S/C26H36O6/c27-20(25-21(28)14-15-22(29)26(25)30)12-10-8-6-4-2-1-3-5-7-9-11-19-13-16-23-24(17-19)32-18-31-23/h13,16-17,22,25,29H,1-12,14-15,18H2/t22-,25+/m1/s1 444.25 BXGC0033434 Coelovirin A C21H30O12 RNPNWXZHTQBCSB-UHFFFAOYSA-N OCC1OC(Oc2ccc(cc2)COC(=O)C(C(C(=O)O)O)(CC(C)C)O)C(C(C1O)O)O InChI=1S/C21H30O12/c1-10(2)7-21(30,17(26)18(27)28)20(29)31-9-11-3-5-12(6-4-11)32-19-16(25)15(24)14(23)13(8-22)33-19/h3-6,10,13-17,19,22-26,30H,7-9H2,1-2H3,(H,27,28) 2,3-dihydroxy-5-methyl-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid 474.17 10254301 BXGC0033435 Sanggenon G C40H38O11 ZXTQHAMOONDJDJ-YTAXAHCSSA-N CC(=CCCC1=C[C@H](c2c(O)cc3c(c2O)C(=O)C[C@H](O3)c2cc(O)ccc2O)[C@H]([C@@H](C1)c1ccc(cc1O)O)C(=O)c1ccc(cc1O)O)C InChI=1S/C40H38O11/c1-19(2)4-3-5-20-12-26(24-9-6-22(42)15-30(24)45)36(39(49)25-10-7-23(43)16-31(25)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)27-14-21(41)8-11-29(27)44/h4,6-11,13-16,18,26,28,34,36,41-47,50H,3,5,12,17H2,1-2H3/t26-,28-,34-,36- (2S)-6-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one 694.24 44408701 50179012 CHEMBL382338 BXGC0033436 pentabromo-2-hydroxy-diphenyl ether C12H5Br5O2 BOKPHTBEQUIUOX-UHFFFAOYSA-N Brc1ccccc1Oc1c(O)c(Br)c(c(c1Br)Br)Br InChI=1S/C12H5Br5O2/c13-5-3-1-2-4-6(5)19-12-10(17)8(15)7(14)9(16)11(12)18/h1-4,18H 2,3,4,5-tetrabromo-6-(2-bromophenoxy)phenol 575.62 14636503 CHEMBL463749 BXGC0033437 antimony trichloride 3ClH.Sb FAPDDOBMIUGHIN-UHFFFAOYSA-K [Cl-].[Cl-].[Cl-].[Sb+3] InChI=1S/3ClH.Sb/h3*1H;/q;;;+3/p-3 antimony(3+);trichloride 34.97 24814 BXGC0033438 n.a C20H30O3 SLMFLTPPPXRYHP-OKDIVFFISA-N C/C(=C/C(=O)O)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/b13-10-/t14-,17-,19+,20+/m1/s1 (Z)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoic acid 318.22 13918480 CHEMBL1079775 BXGC0033439 n.a C18H25NO5 KDFFHQWIQPWMSY-SYIWKVFNSA-N CO[C@@H]1[C@H](O)C[C@@H]2[C@@H]([C@@H]1c1cc3OCOc3cc1CO)N(C)CC2 InChI=1S/C18H25NO5/c1-19-4-3-10-5-13(21)18(22-2)16(17(10)19)12-7-15-14(23-9-24-15)6-11(12)8-20/h6-7,10,13,16-18,20-21H,3-5,8-9H2,1-2H3/t10-,13-,16+,17+,18-/m1/s1 335.17 BXGC0033440 n.a C10H8O4 OLUTWMXDZHPAGG-UHFFFAOYSA-N COc1cc2occc(=O)c2cc1O InChI=1S/C10H8O4/c1-13-10-5-9-6(4-8(10)12)7(11)2-3-14-9/h2-5,12H,1H3 192.04 15406743 BXGC0033441 cis-9-Octadecenal C18H34O ZENZJGDPWWLORF-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCC=O InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3 octadec-9-enal 266.26 17029 BXGC0033442 n.a C19H22O7 UTAIQJCLBFIWFX-LOXDUSFCSA-N OC/C/1=C/[C@@H]2OC(=O)[C@]3([C@@H]2[C@H](C[C@]2(OC1=CC2=O)C)O[C@]3(O)C(=C)C)C InChI=1S/C19H22O7/c1-9(2)19(23)18(4)15-12(24-16(18)22)5-10(8-20)11-6-14(21)17(3,25-11)7-13(15)26-19/h5-6,12-13,15,20,23H,1,7-8H2,2-4H3/b10-5-/t12-,13-,15-,17+,18+,19+/m0/s1 362.14 BXGC0033443 (20S,23E)-3beta-[[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy]-21-[(beta-D-glucopyranosyl)oxy]dammara-23,25-diene-20-ol C53H88O21 PJRCLMIKGDSWAN-GYQVRRJGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C/C=C/C(=C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C53H88O21/c1-24(2)10-9-16-53(66,23-68-46-41(64)39(62)36(59)29(20-54)70-46)27-13-18-51(7)26(27)11-12-32-50(6)17-15-33(49(4,5)31(50)14-19-52(32,51)8)72-48-44(74-47-42(65)38(61)34(57)25(3)69-47)43(37(60)30(21-55)71-48)73-45-40(63)35(58)28(56)22-67-4 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,4E)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-4,6-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,1 1060.58 102052092 BXGC0033444 n.a C20H26O3 DHADLJHMXYWOTR-YSHRSSEUSA-N C/C(=C\CC/C(=C/CCc1ccoc1)/C)/CCC1=CC(=O)OC1 InChI=1S/C20H26O3/c1-16(7-4-8-18-11-12-22-14-18)5-3-6-17(2)9-10-19-13-20(21)23-15-19/h6-7,11-14H,3-5,8-10,15H2,1-2H3/b16-7+,17-6+ 314.19 BXGC0033445 Physalin R C28H30O9 QIKPZCKXLAUCEB-FLMWSNRHSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14[C@@]5([C@@H]3[C@@]3([C@@]2(C)OC(=O)C3(O)C[C@@H]5[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)O)C InChI=1S/C28H30O9/c1-22-10-17-24(3)27-20(22)26(33)14(9-25(27,32)21(31)36-24)18-13(8-7-12-5-4-6-16(29)23(12,18)2)28(26,37-27)34-11-15(22)19(30)35-17/h4,6-7,13-15,17-18,20,32-33H,5,8-11H2,1-3H3/t13-,14-,15+,17-,18-,20-,22-,23-,24+,25?,26-,27+,28-/m1/s1 510.19 390566 BXGC0033446 epi-conferdione C24H26O5 DXVHSOMRFHJYQX-BSDZUQITSA-N CC1=CC(=O)[C@H]2[C@@]([C@@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CCC(=O)C2(C)C InChI=1S/C24H26O5/c1-14-11-18(25)22-23(2,3)20(26)9-10-24(22,4)17(14)13-28-16-7-5-15-6-8-21(27)29-19(15)12-16/h5-8,11-12,17,22H,9-10,13H2,1-4H3/t17-,22-,24+/m1/s1 394.18 11875353 CHEMBL1078838 BXGC0033447 5-[(Z)-11-Heptadecene-1-yl]benzene-1,3-diol C23H38O2 HUHFXXDYKXJMCS-SREVYHEPSA-N CCCCC/C=C\CCCCCCCCCCc1cc(O)cc(c1)O InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,18-20,24-25H,2-5,8-17H2,1H3/b7-6- 5-[(Z)-heptadec-11-enyl]benzene-1,3-diol 346.29 24802634 BXGC0033448 cis-n-caffeoyltyramine C17H17NO4 VSHUQLRHTJOKTA-YWEYNIOJSA-N OC(=NCCc1ccc(cc1)O)/C=C\c1ccc(c(c1)O)O InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4- (Z)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 299.12 16119508 BXGC0033449 Longirabdolide E C20H28O5 FQRPBWBKDCAGAA-HZWIUQJVSA-N OC[C@@H]1C(C)(C)CC[C@@H]([C@@]21COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)O InChI=1S/C20H28O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h12-15,21-22H,1,4-10H2,2-3H3/t12-,13-,14-,15+,19+,20+/m1/s1 348.19 101707489 BXGC0033450 n.a C15H26O DIFRMHMHLVIDPB-RBSFLKMASA-N CC([C@@H]1CC[C@@]2([C@](C1)(O)C(=C)CCC2)C)C InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-6-12(3)15(14,16)10-13/h11,13,16H,3,5-10H2,1-2,4H3/t13-,14-,15-/m1/s1 (3R,4aR,8aR)-8a-methyl-5-methylidene-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol 222.2 23426660 BXGC0033451 Caftaric Acid C13H12O9 SWGKAHCIOQPKFW-JTNORFRNSA-N O=C(O[C@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 (2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid 312.05 6440397 CHEMBL558557 BXGC0033452 n.a C18H18O5 UUHSEVHLZHLTLE-LBPRGKRZSA-N COc1cc(OC)ccc1C[C@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C18H18O5/c1-21-14-5-3-11(16(9-14)22-2)7-12-10-23-17-8-13(19)4-6-15(17)18(12)20/h3-6,8-9,12,19H,7,10H2,1-2H3/t12-/m0/s1 314.12 BXGC0033453 n.a C24H32O7S VIUDBOBKMBZVGZ-IVBSSVFWSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)OC(=O)/C=C/[S@](=O)C)/C InChI=1S/C24H32O7S/c1-7-13(2)22(26)31-21-20-14(3)23(27)30-18(20)12-16-8-9-17(15(4)24(16,21)5)29-19(25)10-11-32(6)28/h7,10-11,15-18,21H,8-9,12H2,1-6H3/b11-10+,13-7-/t15-,16+,17-,18+,21+,24+,32+/m0/s1 [(4S,4aS,5R,6S,8aR,9aR)-3,4a,5-trimethyl-6-[(E)-3-[(R)-methylsulfinyl]prop-2-enoyl]oxy-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 464.19 10837859 BXGC0033454 n.a C30H44O7 AKUIINXVEZSEOO-MMIWEZDVSA-N CO[C@@H]1C[C@@H](O[C@@H]1C)[C@@H](O[C@H]1CC[C@]2([C@@H](C1)CC[C@@]13[C@@H]2CC[C@]2([C@]3(O1)CC[C@@H]2C1=CC(=O)OC1)C)C)O InChI=1S/C30H44O7/c1-17-22(33-4)15-23(35-17)26(32)36-20-6-9-27(2)19(14-20)5-11-29-24(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-25(31)34-16-18/h13,17,19-24,26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24-,26-,27+,28-,29+,30-/m1/s1 516.31 BXGC0033455 quinidine C20H24N2O2 SWUJZPBOVFEUQT-DMHQBCLBSA-N C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](c1cnc2c(c1)cc(cc2)OC)O InChI=1S/C20H24N2O2/c1-3-13-12-22-7-6-14(13)10-19(22)20(23)16-8-15-9-17(24-2)4-5-18(15)21-11-16/h3-5,8-9,11,13-14,19-20,23H,1,6-7,10,12H2,2H3/t13-,14?,19+,20+/m0/s1 (R)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-3-yl)methanol 324.18 46705407 BXGC0033456 n.a C22H32O6 WIHSWORKGXEYFX-BUELNAEASA-N CC(=O)O[C@H]1C[C@H]2[C@H]([C@]3([C@H]1C(C)(C)CCC3)C)C[C@]1(C(=CC(=O)O1)[C@]2(C)O)O InChI=1S/C22H32O6/c1-12(23)27-15-9-13-14(20(4)8-6-7-19(2,3)18(15)20)11-22(26)16(21(13,5)25)10-17(24)28-22/h10,13-15,18,25-26H,6-9,11H2,1-5H3/t13-,14+,15-,18+,20-,21+,22-/m0/s1 392.22 BXGC0033457 (2E,4Z,8E)-1-Piperidino-9-(1,3-benzodioxole-5-yl)-2,4,8-nonatriene-1-one C21H25NO3 KAYVDASZRFLFRZ-FENSLTRZSA-N O=C(N1CCCCC1)/C=C/C=C\CC/C=C/c1ccc2c(c1)OCO2 InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2-,10-6+,11-7+ (2E,4Z,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one 339.18 16098225 CHEMBL525259 BXGC0033458 (2E,4E)-1-Isopentylamino-5-(1,3-benzodioxole-5-yl)-2,4-pentadiene-1-one C17H21NO3 USDFAFZPUOHPKV-GGWOSOGESA-N CC(CCN=C(/C=C/C=C/c1ccc2c(c1)OCO2)O)C InChI=1S/C17H21NO3/c1-13(2)9-10-18-17(19)6-4-3-5-14-7-8-15-16(11-14)21-12-20-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,18,19)/b5-3+,6-4+ (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(3-methylbutyl)penta-2,4-dienamide 287.15 45482110 CHEMBL574063 BXGC0033459 Oxphyllenone B C12H18O3 ORLGUEREMYIFNG-WOPDTQHZSA-N O=C1CC[C@@]2(C(=C1)[C@](C)(O)[C@@H](CC2)O)C InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)10(14)4-6-11/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12+/m1/s1 (4aR,7R,8S)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one 210.13 44310512 CHEMBL70556 BXGC0033460 n.a C42H70O13 BMSPHMYCTYOUPF-HYIBBFQISA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(=CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O13/c1-20(2)10-9-11-21(3)22-12-14-42(8)29(22)23(45)16-28-40(6)17-24(46)36(39(4,5)27(40)13-15-41(28,42)7)55-38-35(33(50)31(48)26(19-44)53-38)54-37-34(51)32(49)30(47)25(18-43)52-37/h10-11,22-38,43-51H,9,12-19H2,1-8H3/t22-,23-,24-,25-,26-,27-, 782.48 BXGC0033461 n.a C13H14O4 AEFVITZAYCULNV-UHFFFAOYSA-N COc1cc2occc2cc1CCC(=O)OC InChI=1S/C13H14O4/c1-15-11-8-12-10(5-6-17-12)7-9(11)3-4-13(14)16-2/h5-8H,3-4H2,1-2H3 234.09 BXGC0033462 acenaphthylene C12H8 HXGDTGSAIMULJN-UHFFFAOYSA-N c1cc2cccc3c2c(c1)C=C3 InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H acenaphthylene 152.06 9161 CHEMBL2132328 BXGC0033463 n.a C31H48O3 HTNUCKDQVIZWMJ-XGYQBDCLSA-N C=C([C@H](C(=O)O)C)CC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)/t20-,21+,22+,23-,24-,28+,29-,30+,31-/m0/s1 468.36 BXGC0033464 Penicilisorin C12H10O6 CSYJJADWZJXBQU-UHFFFAOYSA-N COc1cc(O)c2c(c1)cc(oc2=O)C(=O)OC InChI=1S/C12H10O6/c1-16-7-3-6-4-9(11(14)17-2)18-12(15)10(6)8(13)5-7/h3-5,13H,1-2H3 methyl 8-hydroxy-6-methoxy-1-oxoisochromene-3-carboxylate 250.05 46871990 BXGC0033465 n.a C27H30O4 TWPBAUQJGYNNLT-XBNZRZBRSA-N Oc1ccc(cc1)C[C@H](c1cc(ccc1O)[C@@H]1O[C@@H]([C@@H]([C@@H]1C)C)c1ccc(cc1)O)C InChI=1S/C27H30O4/c1-16(14-19-4-9-22(28)10-5-19)24-15-21(8-13-25(24)30)27-18(3)17(2)26(31-27)20-6-11-23(29)12-7-20/h4-13,15-18,26-30H,14H2,1-3H3/t16-,17-,18+,26+,27-/m1/s1 418.21 BXGC0033466 Glycyrrhizic Acid C42H62O16.2H3N SPPIIOPGDLITJE-VLQRKCJKSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N.N InChI=1S/C42H62O16.2H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3, diazanium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihy 822.4 656656 BXGC0033467 Mangostenone D C23H24O6 VEUQWGPUUYXBDE-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c2c1CCC(O2)(C)C)O)C InChI=1S/C23H24O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,9-10,24-26H,6-8H2,1-4H3 5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one 396.16 11696901 CHEMBL2437090 BXGC0033468 Coronarin C C20H30O3 RNPDONJEBKWTIQ-SEVYOHKTSA-N OC1OC(=O)C(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17?,20+/m0/s1 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one 318.22 52947374 CHEMBL1288154 BXGC0033469 4',5,7-Trihydroxy-6-[2-O-(4-O-acetyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]flavone C29H32O15 ATDQDUQFOZHAOI-KNQMVSAUSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C29H32O15/c1-10-26(41-11(2)31)24(38)25(39)29(40-10)44-28-23(37)21(35)18(9-30)43-27(28)20-15(34)8-17-19(22(20)36)14(33)7-16(42-17)12-3-5-13(32)6-4-12/h3-8,10,18,21,23-30,32,34-39H,9H2,1-2H3/t10-,18+,21+,23-,24-,25+,26-,27-,28+,29-/m0/s1 [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate 620.17 101103837 BXGC0033470 macranthoidin A C59H96O27 VUEGHZSQVJADCO-LKMNSLIASA-N OC[C@H]1O[C@@H](OC[C@H]2OC(OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)O)(C)C)[C@@H]([C@ InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-5 [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy- 1236.61 118705383 BXGC0033471 4-Methylpentyl 8-methylnonanoate C16H32O2 DZMWJKCEEYZSQX-UHFFFAOYSA-N CC(CCCCCCC(=O)OCCCC(C)C)C InChI=1S/C16H32O2/c1-14(2)10-7-5-6-8-12-16(17)18-13-9-11-15(3)4/h14-15H,5-13H2,1-4H3 4-methylpentyl 8-methylnonanoate 256.24 91691679 BXGC0033472 7'-(3',4'-dihydroxyphenyl)-N-((4-methoxyphenyl)ethyl)propenamide C18H19NO4 JRKPLTBLTYEYJJ-WEVVVXLNSA-N COc1ccc(cc1)CCN=C(/C=C/c1ccc(c(c1)O)O)O InChI=1S/C18H19NO4/c1-23-15-6-2-13(3-7-15)10-11-19-18(22)9-5-14-4-8-16(20)17(21)12-14/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ (E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide 313.13 10403282 CHEMBL2334872 BXGC0033473 Isotrilobine C36H36N2O5 SVMNNRZZJAFEJM-NSOVKSMOSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)OC InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1 576.26 12310578 CHEMBL503241 BXGC0033474 Penicilazaphilone A C22H32O6 IWEMHAGFVAXHLO-VEKXZWMCSA-N CC[C@@H]([C@@H]1OC(O[C@]1(C)/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)O)(C)O)(C)C)C InChI=1S/C22H32O6/c1-7-13(2)19-21(5,28-20(3,4)27-19)9-8-15-10-14-11-17(23)22(6,25)18(24)16(14)12-26-15/h8-11,13,16,18-19,24-25H,7,12H2,1-6H3/b9-8+/t13-,16-,18+,19-,21+,22-/m0/s1 (7R,8R,8aR)-3-[(E)-2-[(4R,5S)-5-[(2S)-butan-2-yl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one 392.22 101519297 BXGC0033475 2-Formyl-5-(methoxymethyl)-1H-pyrrole-1-butyric acid C11H15NO4 RMVYYJRTYQWDRK-UHFFFAOYSA-N COCc1ccc(n1CCCC(=O)O)C=O InChI=1S/C11H15NO4/c1-16-8-10-5-4-9(7-13)12(10)6-2-3-11(14)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,15) 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoic acid 225.1 10059539 CHEMBL355660 BXGC0033476 Ancistrobrevine A C27H33NO4 PMARDQMILVWQBL-DLBZAZTESA-N COc1cc2C[C@H](C)N([C@@H](c2c(c1c1ccc(c2c1cc(C)cc2OC)OC)OC)C)C InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/t16-,17+/m0/s1 (1R,3S)-7-(4,5-dimethoxy-7-methylnaphthalen-1-yl)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline 435.24 443776 BXGC0033477 Andrographolide C20H30O5 CKZDDLBOPCFVJG-BUUDKCCUSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)C2/C=C/C1[C@H](O)COC1=O)C InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5-6,13-17,21-23H,1,4,7-11H2,2-3H3/b6-5+/t13?,14?,15-,16+,17-,19+,20+/m1/s1 (4S)-3-[(E)-2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxyoxolan-2-one 350.21 45358107 BXGC0033478 n.a C22H24O12 QHEZEIJUHUFOEE-ORTGWUCQSA-N OC[C@@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)[C@@H]([C@H](O3)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C22H24O12/c1-31-9-5-12-15(13(6-9)33-22-20(30)18(28)16(26)14(7-23)34-22)17(27)19(29)21(32-12)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-26,28-30H,7H2,1H3/t14-,16-,18-,19-,20+,21+,22+/m0/s1 480.13 BXGC0033479 Euponin C20H24O6 IWNYNBDVMJGLFZ-IUJWRRDJSA-N C/C=C(\C(=O)O[C@@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H](C2)O1)C)CO)/C InChI=1S/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1 360.16 5281465 BXGC0033480 Procyanidin B2 C30H26O12 XFZJEEAOWLFHDH-ATEOAPGCSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26?,27-,28-,29-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 5320711 BXGC0033481 n.a C22H20O12 PBBNQHBZSUCLLZ-ZJUJOLHASA-N COc1c(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OC)O InChI=1S/C22H20O12/c1-6-13(23)15(25)16(26)22(31-6)32-10-5-8-12-11-7(21(28)34-19(12)17(10)30-3)4-9(29-2)14(24)18(11)33-20(8)27/h4-6,13,15-16,22-26H,1-3H3/t6-,13-,15+,16+,22-/m0/s1 476.1 BXGC0033482 Moracenin D C40H38O12 MSPUWRUQGRGZBT-HKGLQOOCSA-N Oc1ccc(c(c1)O)C(=O)[C@H]1C(CC(=CC1c1c(O)ccc2c1oc(c1ccc(cc1O)O)c(c2=O)CCC(O)(C)C)C)Oc1ccc(cc1O)O InChI=1S/C40H38O12/c1-19-14-27(35(37(49)23-7-4-20(41)16-29(23)45)33(15-19)51-32-11-6-22(43)18-31(32)47)34-28(44)10-9-25-36(48)26(12-13-40(2,3)50)38(52-39(25)34)24-8-5-21(42)17-30(24)46/h4-11,14,16-18,27,33,35,41-47,50H,12-13,15H2,1-3H3/t27?,33?,35-/m1/s1 8-[(6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenoxy)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-3-(3-hydroxy-3-methylbutyl)chromen-4-one 710.24 5319885 BXGC0033483 edulinine C16H21NO4 NHNXJYYEQLVCAZ-CYBMUJFWSA-N COc1c(C[C@H](C(O)(C)C)O)c(=O)n(c2c1cccc2)C InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1 3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one 291.15 161570 BXGC0033484 n.a C33H38O8 AGLFUQQNMWKHEY-SAWBTQAISA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(/C(=O)O)\C)C5=O)(C)C)C(=O)c2c(c(c1O)CC=C(C)C)O)C InChI=1S/C33H38O8/c1-16(2)8-10-20-25(34)21(11-9-17(3)4)28-24(26(20)35)27(36)22-14-19-15-23-31(6,7)41-32(29(19)37,33(22,23)40-28)13-12-18(5)30(38)39/h8-9,12,14,19,23,34-35H,10-11,13,15H2,1-7H3,(H,38,39)/b18-12+/t19-,23+,32+,33-/m1/s1 562.26 46867195 BXGC0033485 Groenlandicine C19H15NO4 PGIOBGCIEGZHJH-UHFFFAOYSA-O COC1=CC2=c3cc4ccc5c(c4c[n+]3CCC2=CC1=O)OCO5 InChI=1S/C19H15NO4/c1-22-18-8-13-12(7-16(18)21)4-5-20-9-14-11(6-15(13)20)2-3-17-19(14)24-10-23-17/h2-3,6-9H,4-5,10H2,1H3/p+1 322.11 3084708 BXGC0033486 iditol C6H14O6 FBPFZTCFMRRESA-ZXXMMSQZSA-N OC[C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1 (2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol 182.08 90540 BXGC0033487 Wighteone C20H18O5 KIMDVVKVNNSHGZ-UHFFFAOYSA-M CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)[O-])C InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3/p-1 7-hydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-4-oxochromen-5-olate 337.11 25245294 BXGC0033488 n.a C15H24 KWFJIXPIFLVMPM-KHMAMNHCSA-N CC(=CCC[C@]1(C)[C@@H]2C[C@@H]3[C@@]1(C)[C@@H]3C2)C InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1 204.19 BXGC0033489 uvaretin C23H22O5 LQHGGFQNRNEFIG-UHFFFAOYSA-N COc1cc(O)c(c(c1C(=O)CCc1ccccc1)O)Cc1ccccc1O InChI=1S/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3 1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one 378.15 73447 CHEMBL523296 BXGC0033490 p-methoxycinnamate C10H10O3 AFDXODALSZRGIH-QPJJXVBHSA-M COc1ccc(cc1)/C=C/C(=O)[O-] InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/p-1/b7-4+ (E)-3-(4-methoxyphenyl)prop-2-enoate 177.06 5285554 BXGC0033491 Peoniflorin C23H28O11 YKRGDOXKVOZESV-MRPXEQBUSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@]2(C)C[C@@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20-,21+,22+,23+/m1/s1 480.16 73358 BXGC0033492 scuteflorin A C19H18O6 DSGFOFJMGIHJRZ-VTGFLYEISA-N C/C=C(\C(=O)O[C@H]1C(=O)c2cc3ccc(=O)oc3cc2OC1(C)C)/C InChI=1S/C19H18O6/c1-5-10(2)18(22)24-17-16(21)12-8-11-6-7-15(20)23-13(11)9-14(12)25-19(17,3)4/h5-9,17H,1-4H3/b10-5-/t17-/m0/s1 [(3R)-2,2-dimethyl-4,8-dioxo-3H-pyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate 342.11 44179015 CHEMBL541674 BXGC0033493 7,7'-biphyscion C32H22O10 CMYFTPKBPRIMRP-UHFFFAOYSA-N COc1cc2c(c(c1c1c(OC)cc3c(c1O)C(=O)c1c(C3=O)cc(cc1O)C)O)C(=O)c1c(C2=O)cc(cc1O)C InChI=1S/C32H22O10/c1-11-5-13-21(17(33)7-11)29(37)23-15(27(13)35)9-19(41-3)25(31(23)39)26-20(42-4)10-16-24(32(26)40)30(38)22-14(28(16)36)6-12(2)8-18(22)34/h5-10,33-34,39-40H,1-4H3 2-(1,8-dihydroxy-3-methoxy-6-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione 566.12 189101 BXGC0033494 nardoguaianone J C15H22O2 FTRAYGSWEQETHN-MEBBXXQBSA-N C[C@@H]1CC(=O)C2=C1C=C(CC[C@@]2(C)O)C(C)C InChI=1S/C15H22O2/c1-9(2)11-5-6-15(4,17)14-12(8-11)10(3)7-13(14)16/h8-10,17H,5-7H2,1-4H3/t10-,15-/m1/s1 (3R,8R)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-2,3,6,7-tetrahydroazulen-1-one 234.16 5320011 BXGC0033495 n.a C30H40O4 JFACETXYABVHFD-CGDIIQJESA-N COC(=O)[C@]1(C)CC[C@@]2([C@H](C1)[C@@]1(C)CC[C@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27+,28+,29+,30+/m0/s1 464.29 BXGC0033496 Oxyacanthine C37H40N2O6 HGNHIFJNOKGSKI-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1OC)OC)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 608.29 10031631 CHEMBL510022 BXGC0033497 n.a C36H57NO4 VLEXYJYNPNSQRM-XRXBZNFBSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1cc(cc2)C[C@@H]1OC1(C)C InChI=1S/C36H57NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(38)40-27-31(35(2,3)39)30-26-37-32-23-22-28(24-29(30)32)25-33-36(4,5)41-33/h13-14,22-24,26,31,33,37,39H,6-12,15-21,25,27H2,1-5H3/b14-13-/t31-,33+/m1/s1 567.43 BXGC0033498 n.a C20H24O4 DLYLYXIDKXMSDL-GQWAEJPESA-N O=C[C@@H]1C(C)(C)C(=O)[C@H]2C[C@]1(C)c1cc(O)c(cc1C2=O)C(C)C InChI=1S/C20H24O4/c1-10(2)11-6-12-14(7-15(11)22)20(5)8-13(17(12)23)18(24)19(3,4)16(20)9-21/h6-7,9-10,13,16,22H,8H2,1-5H3/t13-,16+,20+/m0/s1 328.17 BXGC0033499 ginsenoside Ro C48H76O19 NFZYDZXHKFHPGA-QQHDHSITSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R 956.5 11815492 CHEMBL488317 BXGC0033500 Coroglaucigenin C23H34O5 CDMVQQAHEQVSMF-NNNAONFXSA-N OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1 3-[(3S,5R,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 390.24 11872742 CHEMBL3122165 BXGC0033501 n.a C32H52O2 BWOWNRHCEVIQKW-RTKDOSKYSA-N O=CO[C@H]1CC[C@]23[C@@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C InChI=1S/C32H52O2/c1-21(2)22(3)9-10-23(4)24-13-15-30(8)26-12-11-25-28(5,6)27(34-20-33)14-16-31(25)19-32(26,31)18-17-29(24,30)7/h20-21,23-27H,3,9-19H2,1-2,4-8H3/t23-,24-,25-,26+,27+,29-,30+,31-,32+/m1/s1 468.4 BXGC0033502 3-Oxoolean-12-En-27-Oic Acid C30H46O3 DQHMTWAVBRLUSK-FLYBRSFCSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27+,28-,29+,30+/m0/s1 (4aR,6aR,6aR,6bR,8aR,12aR,14bR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid 454.34 21594119 50370716 CHEMBL1081157 BXGC0033503 n.a C30H50O2 ZEGUWBQDYDXBNS-FFGMPWOHSA-N O[C@@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)C[C@@H]1O)C)C)C InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27-,28+,29-,30-/m1/s1 442.38 BXGC0033504 5-Ethyldecane C12H26 BCQLAHKMMOGIIS-UHFFFAOYSA-N CCCCCC(CCCC)CC InChI=1S/C12H26/c1-4-7-9-11-12(6-3)10-8-5-2/h12H,4-11H2,1-3H3 5-ethyldecane 170.2 529848 BXGC0033505 Cyanin C27H30O16 RDFLLVCQYHQOBU-DHXMCCLBSA-O OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(CO)[C@H](C(C2O)O)O)c([o+]3)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18?,19-,20-,21+,22?,23?,24?,26-,27-/m1/s1 (2S,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 612.17 44256718 BXGC0033506 n.a C53H90O22 NODILNFGTFIURN-CNOPYVSBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)7 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan 1078.59 BXGC0033507 iso-Iridogermanal C30H50O4 BIXXDPOEXJMBRN-YIEYGMELSA-N OCCC[C@@H]1/C(=C(/C=O)\C)/CC[C@]([C@@]1(C)CC/C=C(/C(/C=C/C(CCC=C(C)C)C)O)\C)(C)O InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15-16,21,23,27-28,31,33-34H,8-10,12,14,17-20H2,1-7H3/b16-15+,24-13+,26-25+/t23?,27-,28?,29+,30+/m1/s1 (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,6E)-5-hydroxy-4,8,12-trimethyltrideca-3,6,11-trienyl]-3,4-dimethylcyclohexylidene]propanal 474.37 101615673 BXGC0033508 n.a C72H112ClN13O23 FMEFONVJOKEKCD-FOCYOSMZSA-N COC[C@H]1N=C(O)[C@H](N=C([C@H]([C@H]([C@H](C(=N)O)C)C)N=C([C@H]([C@@H](N)C)N=C(/C(=C/C)/N=C(CN=C([C@@H]([C@H](/C=C\C(=C\[C@@H](CC)C)\C)O)C)O)O)O)O)O)[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](N=C([C@@H](N(C(=O)[C@@H](N=C(CN=C1O)O)C)C)[C@H](O)C)O)[C@@H]( InChI=1S/C72H112ClN13O23/c1-17-33(5)27-34(6)19-24-48(88)37(9)62(95)76-30-50(90)79-45(18-2)64(97)82-52(38(10)74)66(99)81-51(35(7)36(8)61(75)94)65(98)83-53-59(32(3)4)109-71(104)47-28-43(73)25-26-86(47)70(103)54(60(106-16)42-20-22-44(23-21-42)108-72-58(93)57 1561.77 BXGC0033509 NERVONIN C C26H36O9 GXBBMGOUPZDGKP-PMFMSTFJSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](O)C[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)O)[C@@H](C2=C)OC(=O)C InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(31)9-17(30)24(5,6)21(25)19(32)23(35-14(4)29)26(20,10-15)22(11)34-13(3)28/h15-18,20-23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,22-,23+,25+,26+/m1/s1 492.24 44577206 CHEMBL512457 BXGC0033510 2',6'-Dimethoxy-4'-hydroxyacetophenone C10H12O4 AZRTXUQINTVMDW-UHFFFAOYSA-N COc1cc(O)cc(c1C(=O)C)OC InChI=1S/C10H12O4/c1-6(11)10-8(13-2)4-7(12)5-9(10)14-3/h4-5,12H,1-3H3 1-(4-hydroxy-2,6-dimethoxyphenyl)ethanone 196.07 442904 BXGC0033511 3-METHYLPHENANTHRENE C15H12 GKYWZUBZZBHZKU-UHFFFAOYSA-N Cc1ccc2c(c1)c1ccccc1cc2 InChI=1S/C15H12/c1-11-6-7-13-9-8-12-4-2-3-5-14(12)15(13)10-11/h2-10H,1H3 3-methylphenanthrene 192.09 13258 BXGC0033512 diheptyl phthalate C22H34O4 JQCXWCOOWVGKMT-UHFFFAOYSA-N CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3 diheptyl benzene-1,2-dicarboxylate 362.25 19284 CHEMBL2140472 BXGC0033513 4-(3,4-Dimethoxyphenethyl)-2,6-Dimethoxyphenol C18H22O5 YUHRVKGYFHPWRI-UHFFFAOYSA-N COc1cc(CCc2cc(OC)c(c(c2)OC)O)ccc1OC InChI=1S/C18H22O5/c1-20-14-8-7-12(9-15(14)21-2)5-6-13-10-16(22-3)18(19)17(11-13)23-4/h7-11,19H,5-6H2,1-4H3 4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenol 318.15 5315860 CHEMBL219352 BXGC0033514 beta-Agarofuran C15H24O XWTXUKLVEPDOQT-ATFAPYMMSA-N C=C1CCCC2([C@@]31C[C@H](C(O3)(C)C)CC2)C InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h12H,1,5-10H2,2-4H3/t12-,14?,15+/m1/s1 220.18 5316730 BXGC0033515 N-Oleoylsarcosine C21H39NO3 DIOYAVUHUXAUPX-ZHACJKMWSA-N CCCCCCCC/C=C/CCCCCCCC(=O)N(CC(=O)O)C InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10+ 2-[methyl-[(E)-octadec-9-enoyl]amino]acetic acid 353.29 5879967 BXGC0033516 marrubiin C20H28O4 HQLLRHCTVDVUJB-OBHOOXMTSA-N C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1 332.2 73401 CHEMBL1999372 BXGC0033517 Convallatoxin C29H42O10 HULMNSIAKWANQO-JQKSAQOKSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 550.28 441852 CHEMBL399336 BXGC0033518 Papyriogenin D C30H44O4 NOLMPTYBPSBINV-RFEXVSFKSA-N O[C@@H]1C[C@@]2(CC[C@@]3(C(=C2CC1(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-21,23,32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,23+,27-,28+,29+,30+/m0/s1 (3R,4aR,6aR,6aS,6bR,8aR,12aS)-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12-decahydro-1H-picene-4a-carboxylic acid 468.32 101277260 BXGC0033519 Mycosporine Serinol C11H19NO6 VVTDHOIRNPCGTH-NSHDSACASA-N OCC(NC1=C(OC)C(=O)C[C@](C1)(O)CO)CO InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1 (5S)-3-(1,3-dihydroxypropan-2-ylamino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one 261.12 442866 CHEMBL1210424 BXGC0033520 1-kestose C18H32O16 VAWYEUIPHLMNNF-OESPXIITSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 440080 DQR BXGC0033521 (6E)-3-[(E)-1-(Hydroxymethyl)ethylidene]-6,10alpha-dimethyl-6-cyclodecene-1,4-dione C15H22O3 FMUWMJPKVJVVFR-XMFBRCTISA-N OC/C(=C/1\CC(=O)[C@@H](C)CC/C=C(/CC1=O)\C)/C InChI=1S/C15H22O3/c1-10-5-4-6-11(2)14(17)8-13(12(3)9-16)15(18)7-10/h5,11,16H,4,6-9H2,1-3H3/b10-5+,13-12+/t11-/m0/s1 (3E,6E,10S)-3-(1-hydroxypropan-2-ylidene)-6,10-dimethylcyclodec-6-ene-1,4-dione 250.16 21769413 BXGC0033522 Kaempferol 3-sophoroside-7-glucoside C33H40O21 MBFNAZBJKVFNKZ-JGPRCQAHSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,2 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 772.21 12960460 BXGC0033523 n.a C19H16O8 PGRWVCGZKIXMQW-LJQANCHMSA-N COc1cc(C)c2c(c1C)Oc1c(OC2=O)c(C)c(c2c1[C@H](O)OC2=O)O InChI=1S/C19H16O8/c1-6-5-9(24-4)7(2)14-10(6)17(21)26-15-8(3)13(20)11-12(16(15)25-14)19(23)27-18(11)22/h5,19-20,23H,1-4H3/t19-/m1/s1 372.08 BXGC0033524 n.a C26H28O16 TWYYVOVDSNRIJM-FLBSMQLTSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17+,19+,20-,21-,22-,24+,25+,26+/m0/ 598.15 BXGC0033525 Gypenoside VI C54H92O22 UHVDFWGNBYEVFV-UVWGWMTESA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)39(63)35(59)27(20-55)71-48)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)40(64)37(61)29(73-47)22-69-46-42(66)38(62)34(58)24( (2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17- 1092.61 11968556 BXGC0033526 n.a C22H32O8 MFFGHSQBNUURJR-ZGWYANJFSA-N CC[C@H](C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@H](C)[C@@H](O)[C@H]1[C@H]([C@H]2OC(=O)C)C(=C)C(=O)O1)C)O)C InChI=1S/C22H32O8/c1-7-9(2)20(26)29-13-8-14(24)22(6)16(13)11(4)17(25)18-15(10(3)21(27)30-18)19(22)28-12(5)23/h9,11,13-19,24-25H,3,7-8H2,1-2,4-6H3/t9-,11+,13+,14-,15-,16-,17-,18-,19-,22-/m1/s1 424.21 BXGC0033527 Dimethyl Phenazine-1,6-dicarboxylate C16H12N2O4 BKKXRPZAWAUFKA-UHFFFAOYSA-N COC(=O)c1cccc2c1nc1cccc(c1n2)C(=O)OC InChI=1S/C16H12N2O4/c1-21-15(19)9-5-3-7-11-13(9)17-12-8-4-6-10(14(12)18-11)16(20)22-2/h3-8H,1-2H3 dimethyl phenazine-1,6-dicarboxylate 296.08 10756325 BXGC0033528 n.a C27H42O10S GUMZZJRMUPNYID-DWTNRVHUSA-M CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H42O10S/c1-13(28)17-5-6-18-16-12-21(36-25-24(31)23(30)22(29)14(2)35-25)20-11-15(37-38(32,33)34)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,14-18,20-25,29-31H,5-7,9-12H2,1-4H3,(H,32,33,34)/p-1/t14-,15+,16+,17-,18+,20-,21+,22-,23+,24-,25+,26-,27-/m1/s1 557.24 BXGC0033529 Yadanzioside L C34H46O17 VQXORSYVERYBCU-VHHACQDSSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(O)(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+, 726.27 10032831 CHEMBL2367702 BXGC0033530 MBBA C12H14O2 ZCAMZJYDORGUOV-UHFFFAOYSA-N O=Cc1ccc(cc1)OCC=C(C)C InChI=1S/C12H14O2/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-7,9H,8H2,1-2H3 190.1 10921323 CHEMBL2022665 BXGC0033531 2,2,4-trimethylpentane C8H18 NHTMVDHEPJAVLT-UHFFFAOYSA-N CC(CC(C)(C)C)C InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3 2,2,4-trimethylpentane 114.14 10907 CHEMBL1797261 BXGC0033532 Methylstyrylcarbinol C10H12O ZIJWGEHOVHJHKB-UHFFFAOYSA-N CC(C=Cc1ccccc1)O InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3 4-phenylbut-3-en-2-ol 148.09 15172 BXGC0033533 Senegin IV C81H122O39 ARSZFSLDAVWWJY-OKMFKZBXSA-N COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O InChI=1S/C81H122O39/c1-31-46(87)51(92)56(97)68(107-31)116-63-60(101)72(109-33(3)61(63)115-67-55(96)50(91)42(29-106-67)113-70-58(99)53(94)48(89)40(27-82)111-70)118-65-64(117-69-57(98)52(93)47(88)32(2)108-69)62(114-45(86)18-13-35-11-14-36(105-10)15-12-35)34 (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-me 1718.76 71448934 BXGC0033534 ent-16alphaH,17-hydroxy-kauran-19-oic acid C20H32O3 HHAMKMUMKLXDFQ-IHAQYFQTSA-N OC[C@@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H32O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h13-16,21H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,16+,18-,19-,20+/m1/s1 320.24 44575990 CHEMBL448617 BXGC0033535 Scandoside C16H22O11 ZVXWFPTVHBWJOU-AWQYILTISA-N OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8-,9-,10+,11-,12+,13-,15+,16+/m1/s1 (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 390.12 21602023 CHEMBL459415 BXGC0033536 kolavenol C20H34O PQTMZYKTDFKGKV-FYQPLNBISA-N OCC=C(CC[C@@]1(C)[C@H](C)CC[C@@]2([C@H]1CCC=C2C)C)C InChI=1S/C20H34O/c1-15(11-14-21)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/t17-,18+,19+,20+/m1/s1 5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol 290.26 71446681 BXGC0033537 2-(2-Hydroxyethoxy)ethyl benzoate C11H14O4 DNUPYEDSAQDUSO-UHFFFAOYSA-N OCCOCCOC(=O)c1ccccc1 InChI=1S/C11H14O4/c12-6-7-14-8-9-15-11(13)10-4-2-1-3-5-10/h1-5,12H,6-9H2 2-(2-hydroxyethoxy)ethyl benzoate 210.09 88603 BXGC0033538 cumingianoside E C40H64O11 BWLUFHQYKRKBLP-VAEWVCEVSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)C[C@H]([C@@]1([C@@H]2CC[C@@]23[C@]1(CC[C@H]3[C@H](C[C@H]([C@@H]1OC1(C)C)O)C)C2)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C40H64O11/c1-20(16-24(43)33-36(6,7)51-33)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(48-22(3)42)35(4,5)27(37)17-29(38(26,40)9)50-34-32(46)31(45)30(44)25(49-34)18-47-21(2)41/h20,23-34,43-46H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31 720.44 10078587 CHEMBL500285 BXGC0033539 (24R)-5alpha-cholestane-3beta,4beta,6beta,8,15beta,24,25-heptaol C27H48O7 HXDUGHMQOCBJOT-PFYNCICHSA-N O[C@@H]1C[C@@H]([C@@]2([C@@H]1[C@]1(O)C[C@@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@@H]3O)O)C)[C@@H](CC[C@H](C(O)(C)C)O)C InChI=1S/C27H48O7/c1-14(6-7-20(31)24(2,3)33)15-12-17(29)23-25(15,4)11-9-19-26(5)10-8-16(28)22(32)21(26)18(30)13-27(19,23)34/h14-23,28-34H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,23-,25-,26-,27+/m1/s1 (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol 484.34 44566288 CHEMBL495268 BXGC0033540 (3S,5R,8R,3'R)-mutatoxanthin C40H56O3 IFYMEZNJCAQUME-VBOJNSPJSA-N C/C(=C\C=C\C=C(\C=C\C=C(\[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,3 (2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 584.42 21765300 BXGC0033541 n.a C22H26O7 JRKSCKPVDJGMNY-LPCJDBFKSA-N COc1cc(cc(c1O)OC)[C@H]1O[C@H]([C@@H]([C@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H26O7/c1-11-12(2)21(14-8-17(26-5)22-18(9-14)27-10-28-22)29-20(11)13-6-15(24-3)19(23)16(7-13)25-4/h6-9,11-12,20-21,23H,10H2,1-5H3/t11-,12-,20+,21-/m1/s1 402.17 BXGC0033542 Trigoneoside IIb C44H74O18 ISFAETRPBLFKQD-BSQWYLHDSA-N OC[C@H]1O[C@@H](OC[C@@H](CCC2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20 890.49 10772014 BXGC0033543 3,4,5-Trimethoxyphenyl 6-O-[5-O-(4-methoxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranoside C28H36O15 CYCDWLJKDQJNEU-HOMHNTCQSA-N COc1ccc(cc1)C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O15/c1-35-15-7-5-14(6-8-15)25(33)40-12-28(34)13-41-27(24(28)32)39-11-19-20(29)21(30)22(31)26(43-19)42-16-9-17(36-2)23(38-4)18(10-16)37-3/h5-10,19-22,24,26-27,29-32,34H,11-13H2,1-4H3/t19-,20-,21+,22-,24+,26-,27-,28-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate 612.21 21579206 BXGC0033544 5-Acetyl-4-Hydroxycannabigerol C23H34O4 NQWZDPKQSSITCN-GHRIWEEISA-N CCCCCc1cc(O)c(c(c1O)OC(=O)C)C/C=C(/CCC=C(C)C)\C InChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(25)20(23(22(19)26)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3/b17-13+ [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-5-pentylphenyl] acetate 374.25 44139615 CHEMBL553226 BXGC0033545 Isochamaecydin C30H40O3 CTGGVCKBMLNHNX-FSRURDKKSA-N CC(C1=C2C3=C(C(=O)[C@]42CC[C@]2([C@@H]4C2)C(C)C)C[C@@H]2[C@](C3=C(C1=O)O)(C)CCCC2(C)C)C InChI=1S/C30H40O3/c1-15(2)20-22-21-17(26(33)30(22)12-11-29(16(3)4)14-19(29)30)13-18-27(5,6)9-8-10-28(18,7)23(21)25(32)24(20)31/h15-16,18-19,32H,8-14H2,1-7H3/t18-,19-,28-,29+,30+/m0/s1 (1'R,4R,5'S,6aS,10aS)-1-hydroxy-7,7,10a-trimethyl-1',3-di(propan-2-yl)spiro[6a,8,9,10-tetrahydro-6H-acephenanthrylene-4,4'-bicyclo[3.1.0]hexane]-2,5-dione 448.3 101637220 BXGC0033546 flaviolin C10H6O5 XNPCAGMCQDGQKK-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)C(=O)C=C2O InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-13H 4,5,7-trihydroxynaphthalene-1,2-dione 206.02 160478 BXGC0033547 (1S,7aalpha)-3beta-(Hydroxymethyl)hexahydro-1H-pyrrolizine-1alpha,2alpha,7alpha-triol C8H15NO4 AIQMLBKBQCVDEY-HNEXDWKRSA-N OC[C@@H]1[C@@H](O)[C@H]([C@H]2N1CC[C@@H]2O)O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8+/m1/s1 (1S,2R,3R,7S,8S)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 189.1 14164813 BXGC0033548 Gynoside B C42H72O14 VBWLFPXNVMBQCR-HJMNTHRUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)CC[C@H](O2)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8)16-12-27(56-42)38(3,4)51)39(24,5)13-11-26(37)54-36-34(32(49)30(47)23(19-44)53-36)55-35-33(50)31(48)29(46)22(18-43)52-35/h20-36,43-51H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-y 800.49 21580243 BXGC0033549 n.a C46H34O30 ZVFDKYBWZMATCT-UEENJJCJSA-N O[C@@H]1CO[C@@]([C@H]([C@H]1O)O)(O)[C@@H]1[C@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O InChI=1S/C46H34O30/c47-9-1-6-14(28(55)24(9)51)15-7(2-10(48)25(52)29(15)56)43(67)74-37-13(5-71-41(6)65)73-42(66)8-3-11(49)26(53)30(57)16(8)17-20-18(32(59)35(62)31(17)58)19-21-22(34(61)36(63)33(19)60)23(38(75-45(21)69)39(37)76-44(20)68)46(70)40(64)27(54)12( 1066.11 BXGC0033550 medioresinol C21H24O7 VJOBNGRIBLNUKN-UHFFFAOYSA-N COc1cc(ccc1O)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)O InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3 4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol 388.15 4546425 BXGC0033551 3,3',5'-trihydroxy-4-methoxy-5-prenylbibenzyl C20H24O4 CUVVBEWXVFROAW-UHFFFAOYSA-N COc1c(O)cc(cc1CC=C(C)C)CCc1cc(O)cc(c1)O InChI=1S/C20H24O4/c1-13(2)4-7-16-8-14(11-19(23)20(16)24-3)5-6-15-9-17(21)12-18(22)10-15/h4,8-12,21-23H,5-7H2,1-3H3 5-[2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]ethyl]benzene-1,3-diol 328.17 11023938 CHEMBL465043 BXGC0033552 Lup-20(29)En-2,28-Diol-3-Yl Caffeate C39H56O6 GTZFQWLOIJEDDS-JHEUPGEVSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3(C)C)OC(=O)/C=C/c1ccc(c(c1)O)O)O)C(=C)C InChI=1S/C39H56O6/c1-23(2)25-14-17-39(22-40)19-18-37(6)26(33(25)39)10-12-31-36(5)21-29(43)34(35(3,4)30(36)15-16-38(31,37)7)45-32(44)13-9-24-8-11-27(41)28(42)20-24/h8-9,11,13,20,25-26,29-31,33-34,40-43H,1,10,12,14-19,21-22H2,2-7H3/b13-9+/t25-,26+,29+,30-,3 [(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 620.41 54585389 CHEMBL1774776 BXGC0033553 cernuine C16H26N2O IWSJXTCXZSUCNS-LXFSFDBISA-N C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]3N2[C@H](C1)CCC3 InChI=1S/C16H26N2O/c1-11-8-12-4-2-6-15-17(12)14(9-11)10-13-5-3-7-16(19)18(13)15/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15-/m0/s1 262.2 442472 BXGC0033554 n.a C45H72O16 VNONINPVFQTJOC-SWIDEVDBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 BXGC0033555 4,4'-Methylene bis[2,3,5,6-tetramethyl phenol] C22H30O2 WWQHGOVPEGRHPG-UHFFFAOYSA-N Cc1c(CCc2c(C)c(C)c(c(c2C)C)O)c(C)c(c(c1C)O)C InChI=1S/C22H30O2/c1-11-15(5)21(23)16(6)12(2)19(11)9-10-20-13(3)17(7)22(24)18(8)14(20)4/h23-24H,9-10H2,1-8H3 4-[2-(4-hydroxy-2,3,5,6-tetramethylphenyl)ethyl]-2,3,5,6-tetramethylphenol 326.22 5319610 BXGC0033556 Dineolignan C36H30O4 CECWJTLAPIRAPJ-XVYDYJIPSA-N C/C=C/c1ccc2c(c1)c(C)c(o2)c1cccc(c1)Oc1cc(ccc1O)c1oc2c(c1C)cc(cc2)/C=C/C InChI=1S/C36H30O4/c1-5-8-24-12-16-32-29(18-24)22(3)35(39-32)26-10-7-11-28(20-26)38-34-21-27(14-15-31(34)37)36-23(4)30-19-25(9-6-2)13-17-33(30)40-36/h5-21,37H,1-4H3/b8-5+,9-6+ 4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]-2-[3-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]phenol 526.21 5316907 BXGC0033557 2-Butylmethyldisulfid C5H12S2 QTWVOHZEDPQFTP-UHFFFAOYSA-N CSSC(CC)C InChI=1S/C5H12S2/c1-4-5(2)7-6-3/h5H,4H2,1-3H3 2-(methyldisulfanyl)butane 136.04 522263 BXGC0033558 robinetinidol-(4alpha,8)-catechin C30H26O12 XTVOPCAOTUZWHN-NQCZLCCKSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O12/c31-13-2-3-14-23(8-13)41-29(12-6-20(36)26(39)21(37)7-12)27(40)24(14)25-19(35)10-17(33)15-9-22(38)28(42-30(15)25)11-1-4-16(32)18(34)5-11/h1-8,10,22,24,27-29,31-40H,9H2/t22-,24-,27-,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 70697937 BXGC0033559 2,3,5,4'-tetrahydroxystilbene 2-O-glucopyranoside C20H22O9 JAYVHSBYKLLDJC-DSNJPTTOSA-N OC[C@H]1O[C@@H](Oc2c(/C=C/c3ccc(cc3)O)cc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1 (2S,3R,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 406.13 5321884 50020713 CHEMBL460860 BXGC0033560 20(R)-20-Methoxyl-Dammarane-3Beta,12Beta,25-Triol C30H54O4 RQLAYFBJTRUEMT-CIUNGYTJSA-N CO[C@@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CCCC(O)(C)C InChI=1S/C30H54O4/c1-26(2,33)14-9-10-21(34-8)19-11-16-30(7)25(19)20(31)18-23-28(5)15-13-24(32)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 478.4 53319526 CHEMBL1669121 BXGC0033561 Taccalonolide P C32H42O11 JWQIZULSDINYJD-QKBPTVQJSA-N CC(=O)O[C@H]1C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](C(=O)C3)[C@@H]([C@@H](CC1=C(C)C(=O)OC1)O)C)[C@@H]1O[C@@H]1[C@@]1([C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C1)O InChI=1S/C32H42O11/c1-12-16(11-39-29(12)37)7-19(35)13(2)24-20(36)8-17-23-18(9-22(30(17,24)5)40-14(3)33)31(6)27(41-15(4)34)25-21(42-25)10-32(31,38)28-26(23)43-28/h13,17-19,21-28,35,38H,7-11H2,1-6H3/t13-,17+,18+,19-,21+,22+,23+,24+,25+,26+,27+,28+,30-,31+,3 602.27 101198625 BXGC0033562 n.a C19H20O6 SCIUCADXFKAPEB-MRXNPFEDSA-N COc1c(cc(c2c1C(=O)C=CC2=O)O)[C@H](OC(=O)C)CC=C(C)C InChI=1S/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3/t16-/m1/s1 344.13 BXGC0033563 Myricetin 3-(6-O-acetylgalactoside) C23H22O14 SVRJGKAZQHHOSZ-UOCKATJYSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C23H22O14/c1-7(24)34-6-14-17(30)19(32)20(33)23(36-14)37-22-18(31)15-10(26)4-9(25)5-13(15)35-21(22)8-2-11(27)16(29)12(28)3-8/h2-5,14,17,19-20,23,25-30,32-33H,6H2,1H3/t14-,17+,19+,20-,23+/m1/s1 [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 522.1 101068307 BXGC0033564 2-Acetyl-8-Hydroxynaphtho-[2,3-B]Furan-4,9-Dione C14H8O5 MYDAXHYLQBNETF-UHFFFAOYSA-N CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1O InChI=1S/C14H8O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-5,16H,1H3 2-acetyl-8-hydroxybenzo[f][1]benzofuran-4,9-dione 256.04 9881541 CHEMBL493650 BXGC0033565 n.a C48H78O19 NQGDGFITHGCDAO-ZBTHPBCSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@@H]([C@H]2O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,4 958.51 BXGC0033566 n.a C33H64O3 MOPOIZPBRYFIFH-HKBQPEDESA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC[C@H](CCCC)O InChI=1S/C33H64O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-28-32(35)30-33(36)29-25-22-21-23-27-31(34)26-6-4-2/h31,34H,3-30H2,1-2H3/t31-/m0/s1 508.49 BXGC0033567 Graveobioside A C26H28O15 QQRQQTAVILSCDC-NNYZNZHVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OCC2(O)CO)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(35)24(40-18)41-23-25(37-9-26(23,36)8-28)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24+,25+,26?/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R)-4-hydroxy-4-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxychromen-4-one 580.14 11968524 BXGC0033568 Copaene C15H24 VLXDPFLIRFYIME-BTFPBAQTSA-N CC([C@@H]1CC[C@@]2([C@@H]3[C@H]1[C@H]2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1 204.19 12303902 BXGC0033569 n.a C57H84O19 NYJIMZRTBXHQKC-NVOSKWHPSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C57H84O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-5 1072.56 BXGC0033570 n.a C25H24O6 ZLTABHWOTHYCCO-AWEZNQCLSA-N OC[C@H](CC(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)C InChI=1S/C25H24O6/c1-14(13-26)11-18(27)21-22(29)16-9-10-25(2,3)31-23(16)20-17(12-19(28)30-24(20)21)15-7-5-4-6-8-15/h4-10,12,14,26,29H,11,13H2,1-3H3/t14-/m0/s1 420.16 BXGC0033571 Clausenawalline E C32H28N2O4 PLMGKTMPOCPSEV-UHFFFAOYSA-N COc1cc2[nH]c3c(c2cc1C)c(c(cc3)O)c1c(O)c(C)cc2c1[nH]c1c2c2C=CC(Oc2cc1)(C)C InChI=1S/C32H28N2O4/c1-15-12-18-22(14-25(15)37-5)33-21-6-8-23(35)28(27(18)21)29-30-19(13-16(2)31(29)36)26-17-10-11-32(3,4)38-24(17)9-7-20(26)34-30/h6-14,33-36H,1-5H3 504.2 57409126 CHEMBL2037026 BXGC0033572 Operculinoside C C42H72O14 JVYPBKOZNREJQJ-QKNOUBBRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)C[C@H]([C@@H]3[C@]2(C)CC[C@H](O2)C(O)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-37(2)24-11-15-40(6)25(10-9-20-28(21(45)17-41(20,40)7)42(8)16-13-27(56-42)38(3,4)51)39(24,5)14-12-26(37)54-36-34(32(49)30(47)23(19-44)53-36)55-35-33(50)31(48)29(46)22(18-43)52-35/h20-36,43-51H,9-19H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+ (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,13R,14R,16R,17R)-16-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-y 800.49 54671549 CHEMBL1910828 BXGC0033573 O-Methylpongamol C19H16O4 AZSIHEYWWIVBPP-PDGQHHTCSA-N CO/C(=C\C(=O)c1ccc2c(c1OC)cco2)/c1ccccc1 InChI=1S/C19H16O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-12H,1-2H3/b18-12- (Z)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one 308.1 5319759 BXGC0033574 gamma-Selinene C15H24 RMZHSBMIZBMVMN-YSSOQSIOSA-N C=C1CCC[C@]2(C1CC(=C(C)C)CC2)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14?,15-/m1/s1 (8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene 204.19 6432497 BXGC0033575 .beta.-ylangene C15H24 UPVZPMJSRSWJHQ-UHFFFAOYSA-N CC(C1CCC2(C3C1C2C(=C)CC3)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3 204.19 519779 BXGC0033576 (1aR)-1,4abeta,5abeta,6,7,8,8abeta,8b-Octahydro-7,7,8balpha-trimethyl-2beta-methoxycyclopropa[4,5]indeno[5,6-c]furan-5(4H)-one C16H24O3 WDZQKXZDBJTSQX-ZBLWOSAESA-N CO[C@H]1OC[C@H]2[C@]31C[C@]3(C)[C@@H]1[C@H](C2=O)CC(C1)(C)C InChI=1S/C16H24O3/c1-14(2)5-9-10(6-14)15(3)8-16(15)11(12(9)17)7-19-13(16)18-4/h9-11,13H,5-8H2,1-4H3/t9-,10+,11-,13+,15-,16+/m1/s1 264.17 102074593 BXGC0033577 Interiotherin C C30H36O10 YBOYAYYCPCFQMW-MWVKEAAGSA-N C/C=C(\C(=O)O[C@H]1[C@H](C)[C@H](C)[C@H](OC(=O)C)c2c(c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)/C InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m0/s1 556.23 16745515 CHEMBL1564371 BXGC0033578 isoescin Ib C55H86O24 YOSIWGSGLDDTHJ-OXPBSUTMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C\C)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([ InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(6 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hyd 1130.55 6476033 CHEMBL509354 BXGC0033579 Jionoside D C30H38O15 WKQLGHCWJNLUKK-CPPDSBOHSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-20(40-2)19(34)12-16)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)18(33)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 638.22 9895632 CHEMBL555710 BXGC0033580 2-HEPTANOL C7H12O WFKBABCLHHTSBD-UHFFFAOYSA-N [CH2+]CCCCC(=C)[O-] InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h1-6H2 hept-1-en-2-olate 112.09 53630862 BXGC0033581 Macrostemonoside G C45H74O20 KHMNHEWRQXPLNO-XYSAACMGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3C[C@@H](O)[C@]3(C2CC2[C@@H]3[C@H](C)C(O2)(O)CCC(=C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h19-42,46-58H,1,5-17H2,2- 934.48 10396059 BXGC0033582 Diosniponol B C21H26O6 JVJOETZYMWSWLO-BXWFABGCSA-N COc1cc(CC[C@H]2C[C@H](O)C[C@H](O2)c2ccc(c(c2)OC)O)ccc1O InChI=1S/C21H26O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h4-5,7-10,15-16,19,22-24H,3,6,11-12H2,1-2H3/t15-,16-,19-/m0/s1 (2S,4S,6S)-2-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol 374.17 71680770 CHEMBL2398581 BXGC0033583 Catharine C46H54N4O10 KLFYPJRLOIHTCM-KKILOKFGSA-N O=CN1CCc2c3ccccc3[nH]c2[C@@](CC(=O)C/C(=C\1)/CC)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1C32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9 822.38 56841094 BXGC0033584 Isograndifoliol C19H26O3 LZLHHGFIKUAWST-LPHOPBHVSA-N OC[C@@]12CCCC([C@@H]2CCc2c1cc(O)c(=O)c(c2)C)(C)C InChI=1S/C19H26O3/c1-12-9-13-5-6-16-18(2,3)7-4-8-19(16,11-20)14(13)10-15(21)17(12)22/h9-10,16,20H,4-8,11H2,1-3H3,(H,21,22)/t16-,19-/m0/s1 (4aS,11bR)-9-hydroxy-11b-(hydroxymethyl)-4,4,8-trimethyl-1,2,3,4a,5,6-hexahydrocyclohepta[a]naphthalen-10-one 302.19 71816417 BXGC0033585 n.a C49H76O19 YAQCYUUAABHOJI-HXGCDDSMSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@]5(C(=C[C@H]([C@@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CCC(=O)C5(C)C)OC)[C@@H]4CC(C(=O)C3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C49H76O19/c1-21-30(53)32(55)35(58)41(64-21)67-38-25(19-50)65-40(37(60)34(38)57)63-20-26-31(54)33(56)36(59)42(66-26)68-43(61)49-15-14-47(7)22(23(49)17-44(2,3)29(52)18-49)16-24(62-9)39-46(6)12-11-28(51)45(4,5)27(46)10-13-48(39,47)8/h16,21,23-27,30- 968.5 BXGC0033586 4-Hydroxy-2',4'-dimethoxydihydrochalcone C17H18O4 PGBXUNIUTBHZMK-UHFFFAOYSA-N COc1cc(OC)ccc1C(=O)CCc1ccc(cc1)O InChI=1S/C17H18O4/c1-20-14-8-9-15(17(11-14)21-2)16(19)10-5-12-3-6-13(18)7-4-12/h3-4,6-9,11,18H,5,10H2,1-2H3 1-(2,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one 286.12 15549893 BXGC0033587 Triptofordin B1 C29H34O6 CYOADIGGOGPHKJ-LYODLYLASA-N O=C(c1ccccc1)O[C@H]1CCC(C23[C@]1(C)C(OC(=O)c1ccccc1)CC(C2)C(O3)(C)C)(C)O InChI=1S/C29H34O6/c1-26(2)21-17-23(34-25(31)20-13-9-6-10-14-20)28(4)22(33-24(30)19-11-7-5-8-12-19)15-16-27(3,32)29(28,18-21)35-26/h5-14,21-23,32H,15-18H2,1-4H3/t21?,22-,23?,27?,28-,29?/m0/s1 478.24 5322125 BXGC0033588 n.a C15H22N2O2 JAUFYQKXSPWZRV-BZPMIXESSA-N OC[C@H]1C[C@H](CN2[C@H]1CCCC2)c1cccc(n1)O InChI=1S/C15H22N2O2/c18-10-12-8-11(13-4-3-6-15(19)16-13)9-17-7-2-1-5-14(12)17/h3-4,6,11-12,14,18H,1-2,5,7-10H2,(H,16,19)/t11-,12-,14+/m1/s1 262.17 BXGC0033589 n.a C12H15NO4 BJGONNCLQGPBIC-JOAULVNJSA-N C[C@@H]1[C@@H](O)c2ccc(n2CC(=O)O[C@@H]1C)C=O InChI=1S/C12H15NO4/c1-7-8(2)17-11(15)5-13-9(6-14)3-4-10(13)12(7)16/h3-4,6-8,12,16H,5H2,1-2H3/t7-,8+,12+/m0/s1 237.1 BXGC0033590 (+)-9'-O-(E)-Feruloyl-5,5'-Dimethoxylariciresinol C32H36O11 NTYDMYPTASSNQW-XMFFLOPHSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1COC(=O)/C=C/c1ccc(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7+/t21-,22-,32+/m0/s1 [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 596.23 44448269 CHEMBL404050 BXGC0033591 Phaseoside IV C48H76O17 SGFKMECDNAGOFO-YFAXQDPKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-26,28-38,40-42, (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-meth 924.51 101679107 BXGC0033592 (3S,3As,5Ar,9R,9As,9Bs)-9-Hydroxy-3,5A,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydrobenzo[G][1]Benzofuran-2,6-Dione C15H20O4 NGPDZEACIWDCKX-WUDKWMPASA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)C=CC1=O)C InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1 (3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione 264.14 94253 CHEMBL1422618 BXGC0033593 lanostan-8,24-dien-3-ol C30H50O CAHGCLMLTWQZNJ-FFIRGXFFSA-N CC(=CCC[C@H]([C@H]1CCC2(C1(C)CCC1=C2CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25?,26+,28-,29?,30?/m1/s1 (3S,10S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 91744939 BXGC0033594 2-[(1R,2R,3R)-1,2,3-Trimethyl-3-hydroxycyclopentyl]-5-methylphenol C15H22O2 NUPFSZAGQWNRSQ-KCPJHIHWSA-N Cc1ccc(c(c1)O)[C@]1(C)CC[C@@]([C@@H]1C)(C)O InChI=1S/C15H22O2/c1-10-5-6-12(13(16)9-10)14(3)7-8-15(4,17)11(14)2/h5-6,9,11,16-17H,7-8H2,1-4H3/t11-,14-,15-/m1/s1 2-[(1R,2R,3R)-3-hydroxy-1,2,3-trimethylcyclopentyl]-5-methylphenol 234.16 11608348 BXGC0033595 3-Acetoxy-4,7(11)-cadinadien-8-one C17H24O3 HIEJMYXUMUNVKS-NCFRWKGYSA-N CC(=O)O[C@H]1C[C@H]2[C@H](C)CC(=O)C(=C(C)C)[C@H]2C=C1C InChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13+,14+,16+/m1/s1 [(2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate 276.17 91884899 BXGC0033596 n.a C20H30O4 AQTDUFOIYAZLRP-VURMTFLWSA-N C/C/1=C\C[C@H]2[C@@H](OC(=O)C2=C)C[C@@]([C@H](CC/C(=C/CC1)/C)O)(C)O InChI=1S/C20H30O4/c1-13-6-5-7-14(2)9-11-18(21)20(4,23)12-17-16(10-8-13)15(3)19(22)24-17/h7-8,16-18,21,23H,3,5-6,9-12H2,1-2,4H3/b13-8+,14-7+/t16-,17+,18+,20-/m1/s1 334.21 BXGC0033597 Genkwanine N C34H38O9 GTAFWCGUENLFRZ-XQGLGCFGSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H](C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(39-28(36)21-11-7-5-8-12-21)32(23,38)29(37)31(17-35)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23+,24+,25-,26+,27-,29+,30+,31-,32+, 590.25 101518725 BXGC0033598 brasixanthone B C23H22O5 BFPCRQCNDMJVOT-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1ccc(cc1c2=O)O)O)C InChI=1S/C23H22O5/c1-12(2)5-7-15-21-14(9-10-23(3,4)28-21)19(25)18-20(26)16-11-13(24)6-8-17(16)27-22(15)18/h5-6,8-11,24-25H,7H2,1-4H3 5,8-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 378.15 10362269 BXGC0033599 hydroxyhopanone C30H50O2 NVNUNRUPWXZKAL-YKHKZODKSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]1C(O)(C)C)C)C InChI=1S/C30H50O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-23,32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,27-,28-,29+,30+/m0/s1 (3S,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 442.38 21582894 BXGC0033600 n.a C26H28O14 CHFRWKVICNHHDN-DSSQNQFISA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccccc2)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H]([C@@H]([C@H]1O)O)CO)O)O InChI=1S/C26H28O14/c27-8-14-17(31)20(34)25(37-14)39-23-15(9-28)38-26(21(35)19(23)33)40-24-18(32)16-12(30)6-11(29)7-13(16)36-22(24)10-4-2-1-3-5-10/h1-7,14-15,17,19-21,23,25-31,33-35H,8-9H2/t14-,15+,17+,19+,20-,21+,23+,25-,26-/m1/s1 564.15 BXGC0033601 ARTEANNUIN A C13H18O2 VXAMURHMZFPMIP-BGOACCFOSA-N C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC=C([C@@H]3OC2=O)C InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h4,7,9-12H,3,5-6H2,1-2H3/t7-,9+,10-,11+,12+/m1/s1 206.13 21632759 BXGC0033602 uncinine C12H15NO3 HREXWSQKOMIFNV-UHFFFAOYSA-N O=C1CCCN1CC1=CC(=C(C)C)OC1=O InChI=1S/C12H15NO3/c1-8(2)10-6-9(12(15)16-10)7-13-5-3-4-11(13)14/h6H,3-5,7H2,1-2H3 1-[(2-oxo-5-propan-2-ylidenefuran-3-yl)methyl]pyrrolidin-2-one 221.11 10466079 CHEMBL502212 BXGC0033603 Guan-fu base A C24H31NO6 OGNUSOJAYIHLNS-CZORAKQYSA-N CC(=O)O[C@H]1C[C@@]2(C)CN3C4[C@@]5(C1)[C@@H]2C3CC12[C@H]5[C@H](O)[C@H](C([C@]41O)OC(=O)C)C(=C)C2 InChI=1S/C24H31NO6/c1-10-5-22-8-14-17-21(4)6-13(30-11(2)26)7-23(17)18(22)16(28)15(10)19(31-12(3)27)24(22,29)20(23)25(14)9-21/h13-20,28-29H,1,5-9H2,2-4H3/t13-,14?,15+,16+,17+,18+,19?,20?,21-,22?,23-,24-/m0/s1 429.22 78358495 BXGC0033604 n.a C45H72O19 VGWBUQPQZOSEEG-ZCZCPNQZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@@H]2C[C@H]2[C@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H 916.47 BXGC0033605 n.a C15H16BrClO2 AYFFHUILZXJDLN-PZFYSLRKSA-N C#C/C=C\[C@H]([C@@H]1[C@H]2C[C@@H]3[C@@H]([C@H]1/C(=C(/CC)\Br)/O3)O2)Cl InChI=1S/C15H16BrClO2/c1-3-5-6-9(17)12-10-7-11-15(18-10)13(12)14(19-11)8(16)4-2/h1,5-6,9-13,15H,4,7H2,2H3/b6-5-,14-8+/t9-,10-,11-,12-,13-,15+/m1/s1 342 21637507 BXGC0033606 n.a C25H34O7S WAJCGTCCWFRXDF-GNUXCKEYSA-N CS/C=C\C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)/C(=C\C)/C)C1=C(C)C(=O)O[C@@]1(C2)OC InChI=1S/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11-,14-8-/t16-,17+,18-,21+,24+,25+/m0/s1 [(4S,4aS,5R,6S,8aR,9aR)-9a-methoxy-3,4a,5-trimethyl-6-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 478.2 101942891 BXGC0033607 1(10)-Aristolene-5-one C15H22O OHIBAYUTHVYXER-JWFUOXDNSA-N O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@@H]1[C@H]2C1(C)C)C InChI=1S/C15H22O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1 (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one 218.17 71717616 CHEMBL2333552 BXGC0033608 Lancerin C19H18O10 JUZGXATTXYZBGK-HBVDJMOISA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc1ccc(cc1c2=O)O)O InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2/t11-,15-,16+,17-,19+/m1/s1 1,3,7-trihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one 406.09 5281645 BXGC0033609 n.a C19H23NO3.C18H21NO.2H2O OBGPXTYTDIAVHH-UHFFFAOYSA-N COc1ccc2c(c1)CCN(C2Cc1ccccc1)C.COc1ccc(cc1)CC1N(C)CCc2c1cc(O)c(c2)OC.O.O InChI=1S/C19H23NO3.C18H21NO.2H2O/c1-20-9-8-14-11-19(23-3)18(21)12-16(14)17(20)10-13-4-6-15(22-2)7-5-13;1-19-11-10-15-13-16(20-2)8-9-17(15)18(19)12-14-6-4-3-5-7-14;;/h4-7,11-12,17,21H,8-10H2,1-3H3;3-9,13,18H,10-12H2,1-2H3;2*1H2 1-benzyl-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol;dihydrate 313.17 BXGC0033610 n.a C19H22O3 NKSWRYBLSIGGIU-SFHVURJKSA-N O[C@H](CC(=O)CCc1ccc(cc1)O)CCc1ccccc1 InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,18,20-21H,8-9,12-14H2/t18-/m0/s1 (5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylheptan-3-one 298.16 54577336 CHEMBL1824570 BXGC0033611 NOMILINIC ACID C28H36O10 ZIKZPLSIAVHITA-GBCWXVSRSA-N OC(=O)C[C@H]([C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@@H]1c1ccoc1)C)C)C(O)(C)C)OC(=O)C InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17+,19-,21-,22-,25+,26-,27+,28-/m1/s1 532.23 76315917 CHEMBL2269933 BXGC0033612 (2R)-2beta-(4-Methoxy-1,3-benzodioxole-6-yl)-3alpha-methyl-5-(1-propenyl)-7-methoxy-2,3-dihydrobenzofuran C21H22O5 UIWUAELYQAENKN-OTBILJLCSA-N C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@@H](O2)c1cc(OC)c2c(c1)OCO2 InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3/b6-5+/t12-,19-/m1/s1 4-methoxy-6-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole 354.15 52326144 BXGC0033613 Hyperin C21H20O12 OVSQVDMCBVZWGM-WVTKYERHSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C(C([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17?,18?,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 44259091 BXGC0033614 n.a C29H36O5 IGNZARMTFKDIDD-XFIKTOEXSA-N O=C(O[C@@H]1[C@H](O)[C@@H]2[C@@H](C)c3ccoc3C[C@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C)/C=C/c1ccccc1 InChI=1S/C29H36O5/c1-18-20-13-16-33-22(20)17-21-24(18)25(31)26(29(32)27(2,3)14-8-15-28(21,29)4)34-23(30)12-11-19-9-6-5-7-10-19/h5-7,9-13,16,18,21,24-26,31-32H,8,14-15,17H2,1-4H3/b12-11+/t18-,21+,24+,25+,26+,28+,29+/m0/s1 464.26 BXGC0033615 n.a C15H10N2O AETJISOJRRTLLJ-UHFFFAOYSA-N O=c1c2ccccc2[nH]c2c1[nH]c1c2cccc1 InChI=1S/C15H10N2O/c18-15-10-6-2-4-8-12(10)16-13-9-5-1-3-7-11(9)17-14(13)15/h1-8,17H,(H,16,18) 5,10-dihydroindolo[3,2-b]quinolin-11-one 234.08 337827 CHEMBL1256564 BXGC0033616 glycerol 2-O-fucopyranoside C9H18O7 ZVTDSJFUFCKPJJ-VDTAYCBBSA-N OCC(O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)CO InChI=1S/C9H18O7/c1-4-6(12)7(13)8(14)9(15-4)16-5(2-10)3-11/h4-14H,2-3H2,1H3/t4-,6+,7+,8-,9-/m0/s1 (2R,3S,4R,5S,6S)-2-(1,3-dihydroxypropan-2-yloxy)-6-methyloxane-3,4,5-triol 238.11 101159096 BXGC0033617 n.a C48H32O31 WGJXEOWVZFMOMC-QWWCKIHKSA-N O=C(c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2[C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C48H32O31/c49-15-1-9(42(66)67)2-21(27(15)55)74-38-14(7-20(54)32(60)37(38)65)47(72)79-48-41-40(77-45(70)12-5-18(52)30(58)35(63)25(12)26-13(46(71)78-41)6-19(53)31(59)36(26)64)39-22(75-48)8-73-43(68)10-3-16(50)28(56)33(61)23(10)24-11(44(69)76-39)4-1 1104.09 BXGC0033618 n.a C38H42O9 AFRGWGGHJYMSDU-DBTWCHEVSA-N CC(=O)O[C@@H]1C(=C)[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](C2(C)C)C=C(C(=O)[C@@]2([C@H]1[C@@H](OC(=O)c1ccccc1)[C@@H](C2)C)OC(=O)C)C InChI=1S/C38H42O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-18,22,28-33H,3,19-20H2,1-2,4-7H3/t22-,28+,29+,30-,31+,32+,33-,38-/m1/s1 642.28 BXGC0033619 n.a C22H34O4 PTVDSZPMJVQUCE-SQXXJVNJSA-N CC(=O)OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C22H34O4/c1-14(23)26-13-22(25)12-21-10-7-16-19(2,3)18(24)8-9-20(16,4)17(21)6-5-15(22)11-21/h15-17,25H,5-13H2,1-4H3/t15-,16-,17-,20+,21+,22+/m1/s1 362.25 BXGC0033620 (+)-D:B-Friedoolean-5-ene-3beta,29-diol C30H50O2 LMQGCNAOWXUOEU-RKJZCXAYSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC=C1[C@H]3CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O2/c1-25(2)20-8-10-22-28(5,21(20)9-11-24(25)32)15-17-30(7)23-18-26(3,19-31)12-13-27(23,4)14-16-29(22,30)6/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23-,24+,26-,27-,28+,29-,30+/m1/s1 (3S,6aS,6aS,6bR,8aS,11R,12aR,14aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14a-heptamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol 442.38 13918509 BXGC0033621 Noratherosperminine C19H21NO2 BRMNMGRFCCRFNA-UHFFFAOYSA-N CNCCc1cc(OC)c(c2c1ccc1c2cccc1)OC InChI=1S/C19H21NO2/c1-20-11-10-14-12-17(21-2)19(22-3)18-15-7-5-4-6-13(15)8-9-16(14)18/h4-9,12,20H,10-11H2,1-3H3 2-(3,4-dimethoxyphenanthren-1-yl)-N-methylethanamine 295.16 10957406 BXGC0033622 Valepotriate C22H30O8 BDIAUFOIMFAIPU-LFNVVQRMSA-N CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H](C12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22?/m0/s1 [(1S,6S,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate 422.19 3033955 BXGC0033623 n.a C40H48N2O10 HMZIJBJMRDVVJJ-JPYDVTDNSA-N COC1=C(OC)C(=O)C[C@@]23[C@]1(CCc1c3c(O)c(cc1c1cc(OC)c(c3c1CC[C@@]14[C@@]3(CCN1C)CC(=O)C(=C4OC)OC)O)OC)N(C)CC2 InChI=1S/C40H48N2O10/c1-41-15-13-37-19-25(43)33(49-5)35(51-7)39(37,41)11-9-21-23(17-27(47-3)31(45)29(21)37)24-18-28(48-4)32(46)30-22(24)10-12-40-36(52-8)34(50-6)26(44)20-38(30,40)14-16-42(40)2/h17-18,45-46H,9-16,19-20H2,1-8H3/t37-,38-,39+,40+/m0/s1 716.33 BXGC0033624 n.a C46H80O2 DXQGVZZURAURRK-PITGIUSRSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)C(=C)CC1)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36-,37-,38-,39+,41-,43-,44+,45-,46-/m1/s1 664.62 BXGC0033625 Sesquithuriferol C15H26O UQKRCCOELQIGCU-FUQNVFFISA-N O[C@@H]1[C@@]2(C)CC[C@]3(C2)[C@H](C1(C)C)CC[C@H]3C InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1 222.2 101985389 BXGC0033626 Isoescine IVf C53H84O23 YLCOBYJIGZMEEB-NZMKYMEGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O)COC(=O)/C(=C\C)/C)O)C)C)[C@@H]([C@H]([C@@H]1 InChI=1S/C53H84O23/c1-9-22(2)44(69)70-21-53-24(16-48(3,4)41(65)42(53)66)23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(53)57)73-47-39(75-46-36(63)34(61)32(59)26(19-55)72-46)37(64)38(40(76-47)43(67)68)74-45-35(62)33(60)31(58)25(18-5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5- 1088.54 6476037 CHEMBL503158 BXGC0033627 (+)-Acoradiene C15H24 DVBSKQAFCDJNSL-RBSFLKMASA-N CC1=CC[C@@]2(CC1)[C@H](C)CC[C@@H]2C(=C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14-,15-/m1/s1 (1R,4R,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene 204.19 13743810 BXGC0033628 Rosthorin A C20H28O6 AOUAZUQTHDBROH-BAFGBBEMSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C)O InChI=1S/C20H28O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20-/m0/s1 364.19 44445757 CHEMBL399104 BXGC0033629 n.a C34H46O17 ARZBVSLYYBTHNA-GLIVRBECSA-N OC/C=C/c1cc(OC)c(c(c1C/C=C\c1cc(OC)c(c(c1)OC)O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O)OC)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C34H46O17/c1-44-19-11-16(12-20(45-2)31(19)50-33-28(42)26(40)24(38)22(14-36)48-33)7-5-9-18-17(8-6-10-35)13-21(46-3)32(30(18)47-4)51-34-29(43)27(41)25(39)23(15-37)49-34/h5-8,11-13,22-29,33-43H,9-10,14-15H2,1-4H3/b7-5-,8-6+/t22-,23+,24-,25-,26-,27-, 726.27 BXGC0033630 Ipecoside C27H35NO12 QISXROCIXKXUPS-OWVLCBNUSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H35NO12/c1-4-14-16(8-18-15-9-20(32)19(31)7-13(15)5-6-28(18)12(2)30)17(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)21(10-29)39-27/h4,7,9,11,14,16,18,21-24,26-27,29,31-35H,1,5-6,8,10H2,2-3H3/t14-,16+,18-,21-,22-,23+,24-,26+,27+/m1/s1 methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 565.22 442249 BXGC0033631 Sinenofuranal C15H24O2 RWNMAVPZZYEQKJ-UHFFFAOYSA-N O=CC1CCC2C31CC(C(O3)(C)C)CCC2C InChI=1S/C15H24O2/c1-10-4-5-11-8-15(17-14(11,2)3)12(9-16)6-7-13(10)15/h9-13H,4-8H2,1-3H3 236.18 5321322 BXGC0033632 n.a C17H16O6 JNSVNRWHSLLCBG-LLVKDONJSA-N COc1c(OC)ccc2c1C(=O)[C@H](CO2)c1ccc(cc1O)O InChI=1S/C17H16O6/c1-21-14-6-5-13-15(17(14)22-2)16(20)11(8-23-13)10-4-3-9(18)7-12(10)19/h3-7,11,18-19H,8H2,1-2H3/t11-/m1/s1 316.09 BXGC0033633 3-(3-carboxyfuran-4-yl)alanine C8H9NO5 XZTCUENJMGJQGJ-LURJTMIESA-N N[C@H](C(=O)O)Cc1cocc1C(=O)O InChI=1S/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13)/t6-/m0/s1 4-[(2S)-2-amino-2-carboxyethyl]furan-3-carboxylic acid 199.05 102328187 BXGC0033634 Cangoronine C30H44O5 CDOKUYLTAYCBST-GKMFGOQDSA-N O=C[C@@]12CCC3[C@@](C2CC(=O)C(=C1C)O)(C)CC[C@@]1([C@]3(C)CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)O)C)C InChI=1S/C30H44O5/c1-18-23(33)19(32)15-21-27(4)12-14-29(6)22-16-26(3,24(34)35)10-9-25(22,2)11-13-28(29,5)20(27)7-8-30(18,21)17-31/h17,20-22,33H,7-16H2,1-6H3,(H,34,35)/t20?,21?,22-,25-,26-,27-,28-,29+,30+/m1/s1 (2R,4aS,6aR,6aR,8aR,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid 484.32 9869964 CHEMBL1651341 BXGC0033635 Neocryptotanshinone C19H22O4 LGZFJHSOBYVDLA-JTQLQIEISA-N OC[C@@H](C1=C(O)c2c(C(=O)C1=O)c1CCCC(c1cc2)(C)C)C InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3/t10-/m0/s1 1-hydroxy-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione 314.15 389888 BXGC0033636 Humulene epoxide II C15H24O QTGAEXCCAPTGLB-SGRRRNBRSA-N C/C/1=C/CC(C)(C)/C=C\C[C@@]2([C@@H](CC1)O2)C InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-/t13-,15-/m1/s1 (1R,4Z,8Z,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene 220.18 92476330 BXGC0033637 Kakkasaponin I C47H76O16 AVJNWIDNAJCPRK-USYDSXQJSA-N O[C@@H]1[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@H]1O)C)C)C InChI=1S/C47H76O16/c1-21-29(50)31(52)34(55)39(59-21)62-36-30(51)24(48)20-58-40(36)63-37-33(54)32(53)35(38(56)57)61-41(37)60-28-13-14-45(7)25(43(28,4)5)12-15-47(9)26(45)11-10-22-23-18-42(2,3)19-27(49)44(23,6)16-17-46(22,47)8/h10,21,23-37,39-41,48-55H,11-20 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 896.51 100945993 BXGC0033638 n.a C15H28 SZHOGKYPRQCASK-UHFFFAOYSA-N CC=CCCCCCC=CCCC(C)C InChI=1S/C15H28/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-5,11-12,15H,6-10,13-14H2,1-3H3 13-methyltetradeca-2,9-diene 208.22 54332465 BXGC0033639 Rubiarbonone E C30H46O4 LKBSFVITHXLCDA-SGUDGRGWSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)CC2[C@]1(C)C=CC(=O)C2(C)C)C InChI=1S/C30H46O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8-10,17,19-22,24-25,31-33H,11-16H2,1-7H3/t19-,20-,21+,22?,24-,25+,27+,28-,29+,30+/m0/s1 (1R,3S,3aR,5aS,5bS,6S,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,13,13b-decahydro-1H-cyclopenta[a]chrysen-9-one 470.34 10950797 BXGC0033640 Homolycorine C18H21NO4 WXZAKVLYZHWSNF-UHFFFAOYSA-N COc1cc2C3C(CC=C4C3N(C)CC4)OC(=O)c2cc1OC InChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3 9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one 315.15 573128 BXGC0033641 Q27138298 C20H34O RVTWKSHZFSEJRD-RGYXUMAVSA-N C/C/1=C\C[C@@]2(C)CC[C@@]([C@@H]2CC/C(=C/CC1)/C)(O)C(C)C InChI=1S/C20H34O/c1-15(2)20(21)14-13-19(5)12-11-17(4)8-6-7-16(3)9-10-18(19)20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+/t18-,19+,20-/m1/s1 (1R,3aR,5E,9E,12aR)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-1-ol 290.26 51040258 CHEMBL1689084 BXGC0033642 13-Homo-13-oxa-6a,12a-dehydroelliptone C23H20O7 OWIGAXHPCXOLFN-OAHLLOKOSA-N COc1cc2Oc3c(COc2cc1OC)oc1c(c3=O)ccc2c1C[C@@H](O2)C(=C)C InChI=1S/C23H20O7/c1-11(2)15-7-13-14(28-15)6-5-12-21(24)23-20(30-22(12)13)10-27-18-8-16(25-3)17(26-4)9-19(18)29-23/h5-6,8-9,15H,1,7,10H2,2-4H3/t15-/m1/s1 408.12 10501591 BXGC0033643 2,4-di-tert-butylphenol C14H22O ICKWICRCANNIBI-UHFFFAOYSA-N Oc1ccc(cc1C(C)(C)C)C(C)(C)C InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3 2,4-ditert-butylphenol 206.17 7311 50409544 CHEMBL29873 BXGC0033644 Coniferyl 9-O-(6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside) C21H30O12 KMVCKNBQSQYJHC-XPGHUKDDSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O12/c1-29-13-7-11(4-5-12(13)23)3-2-6-30-19-17(26)16(25)15(24)14(33-19)8-31-20-18(27)21(28,9-22)10-32-20/h2-5,7,14-20,22-28H,6,8-10H2,1H3/b3-2+/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol 474.17 11408873 CHEMBL486814 BXGC0033645 Sodium 2-Methylhexanoate C7H14O2 CVKMFSAVYPAZTQ-UHFFFAOYSA-M [O-]C(=O)C(CCCC)C InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/p-1 2-methylhexanoate 129.09 22173957 50340063 BXGC0033646 2-METHYLHEXANOIC ACID C7H14O2 CVKMFSAVYPAZTQ-UHFFFAOYSA-N CC(C(=O)O)CCCC InChI=1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9) 2-methylhexanoic acid 130.1 20653 CHEMBL1789229 BXGC0033647 n.a C42H72O14 LTJZMSTVPKBWKB-FAAMEIDGSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)C[C@]3([C@@H](C2(C)C)CC[C@]2([C@H]3C[C@@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-14-41(7)28(21)22(45)16-27-39(5)17-23(46)35(38(3,4)26(39)12-15-40(27,41)6)56-37-34(32(50)30(48)25(19-44)54-37)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22-,23+,24+,25+,26-, 800.49 BXGC0033648 Chrysanthemic Acid, Ethyl Ester C12H20O2 VIMXTGUGWLAOFZ-UHFFFAOYSA-N CCOC(=O)C1C(C1(C)C)C=C(C)C InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3 ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate 196.15 7334 CHEMBL1596099 BXGC0033649 2',4'-Dihydroxy-4,6'-Dimethoxy-3'-Prenylchalcone C22H24O5 HOOCUUOYPZNVKX-XYOKQWHBSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)OC)O)CC=C(C)C InChI=1S/C22H24O5/c1-14(2)5-11-17-19(24)13-20(27-4)21(22(17)25)18(23)12-8-15-6-9-16(26-3)10-7-15/h5-10,12-13,24-25H,11H2,1-4H3/b12-8+ (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one 368.16 23251192 CHEMBL1165313 BXGC0033650 azadirachtin C35H44O16 VEHPJKVTJQSSKL-JVSZKOCJSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2(C3[C@@]41COC([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12OC2(C)C2C[C@H]1O[C@H]1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+/t18?,19-,20+,21+,2 720.26 17750982 BXGC0033651 danshenxinkun B C18H16O3 PVIJIAVGFMTLEI-UHFFFAOYSA-N CC(C1=C(O)c2c(C(=O)C1=O)c1cccc(c1cc2)C)C InChI=1S/C18H16O3/c1-9(2)14-16(19)13-8-7-11-10(3)5-4-6-12(11)15(13)18(21)17(14)20/h4-9,19H,1-3H3 1-hydroxy-8-methyl-2-propan-2-ylphenanthrene-3,4-dione 280.11 5320113 BXGC0033652 6alpha,11-Dihydroxy-12-methoxyabieta-8,11,13-trien-7-one C21H30O4 LSXXATUHWQXQII-HFSMHLIXSA-N COc1c(O)c2c(cc1C(C)C)C(=O)[C@@H]([C@@H]1[C@]2(C)CCCC1(C)C)O InChI=1S/C21H30O4/c1-11(2)12-10-13-14(16(23)18(12)25-6)21(5)9-7-8-20(3,4)19(21)17(24)15(13)22/h10-11,17,19,23-24H,7-9H2,1-6H3/t17-,19-,21+/m0/s1 (4aS,10R,10aS)-5,10-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 346.21 101687162 BXGC0033653 1-Cyclohexyl-3-ethoxy-2-butanone C12H22O2 OSUQBOYBODOLJQ-UHFFFAOYSA-N CCOC(C(=O)CC1CCCCC1)C InChI=1S/C12H22O2/c1-3-14-10(2)12(13)9-11-7-5-4-6-8-11/h10-11H,3-9H2,1-2H3 1-cyclohexyl-3-ethoxybutan-2-one 198.16 552107 BXGC0033654 Methylfructoside C7H14O6 JPHVNZOOBXUCDJ-JWXFUTCRSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(OC)CO InChI=1S/C7H14O6/c1-12-7(3-9)6(11)5(10)4(2-8)13-7/h4-6,8-11H,2-3H2,1H3/t4-,5-,6+,7+/m1/s1 (2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-2-methoxyoxolane-3,4-diol 194.08 6325664 CHEMBL450037 BXGC0033655 fargesone A C21H24O6 COELSLLVNMRXHB-KYIFXELVSA-N C=CC[C@@H]1C(=O)C=C([C@@]2([C@H]1O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2)OC)OC InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20+,21+/m1/s1 (2S,3R,3aR,7S,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one 372.16 442838 BXGC0033656 Avicularin C20H18O11 BDCDNTVZSILEOY-HMPASCQOSA-N OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20+/m1/s1 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 434.08 5320668 BXGC0033657 Thiopropionamide C3H7NS WPZSAUFQHYFIPG-UHFFFAOYSA-N CCC(=N)S InChI=1S/C3H7NS/c1-2-3(4)5/h2H2,1H3,(H2,4,5) propanethioamide 89.03 2760628 BXGC0033658 arnicolide D C19H24O5 NZESEVTYUVXOTC-OQHUCBEASA-N CC1C[C@H]2OC(=O)[C@H](C2[C@H]([C@]2([C@H]1C=CC2=O)C)OC(=O)C(=C)C)C InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10?,11-,12-,13+,15?,16+,19-/m0/s1 [(1S,3aR,5aR,8aR,9R)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate 332.16 101306911 BXGC0033659 camaroside C23H24O11 AMYHLRMWVVIQBZ-BPAZWDACSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2oc3cc(OC)cc(c3c(=O)c2OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-12-7-13(25)16-14(8-12)33-21(22(31-2)18(16)27)10-3-5-11(6-4-10)32-23-20(29)19(28)17(26)15(9-24)34-23/h3-8,15,17,19-20,23-26,28-29H,9H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1 5-hydroxy-3,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 476.13 5315628 BXGC0033660 n.a C31H52O CDTIDJDMSJTMJX-XLFRANPHSA-N CC[C@]12CC[C@]3([C@@]([C@@H]2CC[C@@H]2[C@H]1CCC(=O)C2(C)C)(C)CC[C@@H]3[C@@H](CCC=C(C)C)C)C InChI=1S/C31H52O/c1-9-31-20-19-29(7)23(22(4)12-10-11-21(2)3)17-18-30(29,8)26(31)15-13-24-25(31)14-16-27(32)28(24,5)6/h11,22-26H,9-10,12-20H2,1-8H3/t22-,23-,24-,25-,26+,29-,30+,31+/m1/s1 440.4 BXGC0033661 n.a C20H28O3 GCDCZNYOCBMTCC-BOUXLOLZSA-N CC(=CC(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)C(=C(C)C)C2)C)C)C InChI=1S/C20H28O3/c1-12(2)9-19(22)23-18-8-7-14(5)20(6)11-15(13(3)4)17(21)10-16(18)20/h9-10,14,18H,7-8,11H2,1-6H3/t14-,18+,20+/m0/s1 316.2 BXGC0033662 pretazettine C18H21NO5 KLJOYDMUWKSYBP-WXNLUCNWSA-N CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C[C@@H]2OC(c1c3cc2OCOc2c1)O InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17?,18+/m1/s1 331.14 10314625 CHEMBL606758 BXGC0033663 14-pentadecenoic acid C15H28O2 CAHZYAQCDBBLER-UHFFFAOYSA-N C=CCCCCCCCCCCCCC(=O)O InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2H,1,3-14H2,(H,16,17) pentadec-14-enoic acid 240.21 543854 BXGC0033664 n.a C27H42O8 UKGIBFPIOVJMKX-VQLCXBDQSA-N C/C=C(/C(=O)O[C@@H]1[C@H](OC(=O)C)/C(=C/CC[C@@]2([C@@H]([C@H]([C@H]1C(C)C)OC(=O)[C@@H]([C@@H](O)C)C)O2)C)/C)\C InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-20(14(2)3)23(34-26(31)17(6)18(7)28)24-27(9,35-24)13-11-12-16(5)21(22)32-19(8)29/h10,12,14,17-18,20-24,28H,11,13H2,1-9H3/b15-10+,16-12+/t17-,18+,20+,21-,22+,23+,24-,27-/m1/s1 494.29 BXGC0033665 n.a C20H24O5 KGIMVEYISNCCTO-QOBZYLRHSA-N OC/C(=C\COc1cc(=O)oc2c1c(C)ccc2)/CC[C@H](C(=C)C)O InChI=1S/C20H24O5/c1-13(2)16(22)8-7-15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-6,9,11,16,21-22H,1,7-8,10,12H2,2-3H3/b15-9-/t16-/m1/s1 344.16 BXGC0033666 9,10-tetradecenol C14H28O GSAAJQNJNPBBSX-WAYWQWQTSA-N CCCC/C=C\CCCCCCCCO InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3/b6-5- (Z)-tetradec-9-en-1-ol 212.21 5364712 CHEMBL1904946 BXGC0033667 n.a C28H24O18 PEOHIPMSHPWYAQ-LGFATHPOSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)C[C@@](C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)(O)C(=O)O InChI=1S/C28H24O18/c29-12-1-9(2-13(30)20(12)35)24(38)44-18-7-28(43,27(41)42)8-19(45-25(39)10-3-14(31)21(36)15(32)4-10)23(18)46-26(40)11-5-16(33)22(37)17(34)6-11/h1-6,18-19,23,29-37,43H,7-8H2,(H,41,42)/t18-,19-,23-,28+/m1/s1 648.1 CHEMBL310527 BXGC0033668 n.a C20H30O2 SHQODQUJXFCRSZ-VROUVPMXSA-N C=C[C@]1(C)C=C2CC[C@H]3[C@@]([C@@H]2C[C@@H]1O)(C)CC(=O)CC3(C)C InChI=1S/C20H30O2/c1-6-19(4)10-13-7-8-16-18(2,3)11-14(21)12-20(16,5)15(13)9-17(19)22/h6,10,15-17,22H,1,7-9,11-12H2,2-5H3/t15-,16-,17+,19-,20+/m1/s1 302.22 BXGC0033669 Globulixanthone C C18H14O6 QFCIGJXDFQIUTI-UHFFFAOYSA-N Oc1ccc2c(c1O)c(=O)c1c(o2)c2C=CC(Oc2cc1O)(C)C InChI=1S/C18H14O6/c1-18(2)6-5-8-12(24-18)7-10(20)13-16(22)14-11(23-17(8)13)4-3-9(19)15(14)21/h3-7,19-21H,1-2H3 6,8,9-trihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one 326.08 5317656 BXGC0033670 n.a C19H18O8 OSDXSOSJRPQCHJ-OPQSBORISA-N COC(=O)C[C@H](c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C19H18O8/c1-26-19(25)10-17(12-4-6-14(21)16(23)9-12)27-18(24)7-3-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-3+/t17-/m1/s1 374.1 BXGC0033671 Schizandriside C25H32O10 TXSJJCSJHIDTDE-JTVAWUQMSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O InChI=1S/C25H32O10/c1-32-20-6-12(3-4-17(20)27)22-15-8-18(28)21(33-2)7-13(15)5-14(9-26)16(22)10-34-25-24(31)23(30)19(29)11-35-25/h3-4,6-8,14,16,19,22-31H,5,9-11H2,1-2H3/t14-,16-,19+,22-,23-,24+,25+/m0/s1 (2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol 492.2 14521043 50162710 CHEMBL3793366 BXGC0033672 Disinapoyl sucrose C34H42O19 SJMPGYOOYSOPLD-KIFGHFTESA-N COc1cc(/C=C/C(=O)C([C@H]2OC(OC3(CO)O[C@@H]([C@H]([C@@H]3O)O)CO)[C@@H]([C@]([C@@H]2O)(O)C(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O)O)cc(c1O)OC InChI=1S/C34H42O19/c1-47-18-9-15(10-19(48-2)25(18)40)5-7-17(37)24(39)28-30(44)34(46,23(38)8-6-16-11-20(49-3)26(41)21(12-16)50-4)31(45)32(51-28)53-33(14-36)29(43)27(42)22(13-35)52-33/h5-12,22,24,27-32,35-36,39-46H,13-14H2,1-4H3/b7-5+,8-6+/t22-,24?,27-,28-, (E)-1-[(2S,3R,4S,5R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxan-2-yl]-1-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-en-2-one 754.23 90469955 BXGC0033673 Portulal C20H32O4 XNVGNPVDYXWYIA-IDUWFGFVSA-N OC/C=C(/CCC1(CO)C(C)CC2(C1CCC=C(C2)C)C=O)\CO InChI=1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3/b17-7- 1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8a-hexahydroazulene-3a-carbaldehyde 336.23 5387650 BXGC0033674 Predicentrine C20H23NO4 OUTYMWDDJORZOH-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(O)cc3CCN1C InChI=1S/C20H23NO4/c1-21-6-5-11-8-15(22)20(25-4)19-13-10-17(24-3)16(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 (6aS)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol 341.16 10042942 50202325 CHEMBL404136 BXGC0033675 methyl 3,5-dihydroxy-4-methoxybenzoate C9H10O5 SUGIJIFASYORQN-UHFFFAOYSA-N COC(=O)c1cc(O)c(c(c1)O)OC InChI=1S/C9H10O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3 methyl 3,5-dihydroxy-4-methoxybenzoate 198.05 5319726 CHEMBL491990 BXGC0033676 n.a C39H48N8O12S XWORGFMCZJWEQG-YNMXYGDVSA-N CSCC[C@H](C(=N[C@@H]([C@@H](N(C(=O)[C@@H]1NCc2c(C1)cc(cc2)O)C)C)C(=N/C=C/1\O[C@H]([C@@H](C1)O)n1ccc(nc1=O)O)O)O)N=C(N[C@H](C(=O)O)Cc1cccc(c1)O)O InChI=1S/C39H48N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)8-7-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-11-9-31(51)44-39(47)58)45-33(52)27(10-12-60-3)42-38(57)43-29(37(55)56)14-21-5-4-6-24(48)13-21/h4-9,11,13,15,19-20,27-30,32,36,40,48-50H,10,1 852.31 BXGC0033677 Esculentoside A C42H66O16 YRHWKFMGEDDGIJ-UHFFFAOYSA-N OCC1OC(OC2OCC(C(C2O)O)OC2C(O)CC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(CC2)C(=O)OC)C(=O)O)C)C)C(C(C1O)O)O InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)56-24-18-55-33(30(49)28(24)47)58-34-31(50)29(48)27(46)23(17-43)57-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52) 10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 826.44 125210 BXGC0033678 n.a C30H52O2 YDNYDUBBAZTLTQ-HZBPUELISA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(O)(C)C)C)C)C InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24-,27-,28+,29-,30-/m1/s1 444.4 BXGC0033679 5,17beta-Dihydroxy-5alpha-androstane-3-one C19H30O3 OOFHIFZCMQKEBH-UYYZUGKPSA-N O=C1CC[C@]2([C@@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H30O3/c1-17-8-7-15-13(14(17)3-4-16(17)21)6-10-19(22)11-12(20)5-9-18(15,19)2/h13-16,21-22H,3-11H2,1-2H3/t13-,14-,15-,16-,17-,18+,19+/m0/s1 (5R,8S,9S,10R,13S,14S,17S)-5,17-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one 306.22 10979706 BXGC0033680 [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate C25H43NO2 GHNBRNPKCNRJOJ-JTJFGZBWSA-N CCCCCC=CCCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C InChI=1S/C25H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(27)28-23-24(2)21-22-26/h7-8,21H,3-6,9-20,23H2,1-2H3/b8-7?,24-21- [(Z)-3-cyano-2-methylprop-2-enyl] icos-14-enoate 389.33 6325128 BXGC0033681 cocaine C17H21NO5 HEDCPTRDVFFAFQ-PFNKYVCDSA-N COC(=O)[C@@H]1[C@H](O)C[C@H]2C[C@@H](C1OC(=O)c1ccccc1)N2C InChI=1S/C17H21NO5/c1-18-11-8-12(18)15(14(13(19)9-11)17(21)22-2)23-16(20)10-6-4-3-5-7-10/h3-7,11-15,19H,8-9H2,1-2H3/t11-,12+,13-,14-,15?/m1/s1 methyl (1R,3R,4R,6S)-5-benzoyloxy-3-hydroxy-7-methyl-7-azabicyclo[4.1.1]octane-4-carboxylate 319.14 54613779 BXGC0033682 Coreximine C19H21NO4 BWUQAWCUJMATJS-OAHLLOKOSA-N COc1cc2CN3CCc4c([C@H]3Cc2cc1O)cc(c(c4)OC)O InChI=1S/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m1/s1 (13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,11-diol 327.15 7037181 BXGC0033683 n.a C15H24O3 ITMQWRKFGMSYNO-FDEJFUCISA-N O[C@@H]1CC[C@]2(C3=C[C@H](CC[C@@]13CO2)C(O)(C)C)C InChI=1S/C15H24O3/c1-13(2,17)10-4-7-15-9-18-14(3,11(15)8-10)6-5-12(15)16/h8,10,12,16-17H,4-7,9H2,1-3H3/t10-,12+,14-,15-/m0/s1 252.17 BXGC0033684 1,5-Epoxy-3-Hydroxy-1-(4,5-Dihydroxy-3-Methoxyphenyl)-7-(3,4-Dihydroxyphenyl)Heptane C20H24O7 CDLANTQZSUXRAX-DEYYWGMASA-N COc1cc(cc(c1O)O)[C@@H]1C[C@@H](O)C[C@@H](O1)CCc1ccc(c(c1)O)O InChI=1S/C20H24O7/c1-26-19-8-12(7-17(24)20(19)25)18-10-13(21)9-14(27-18)4-2-11-3-5-15(22)16(23)6-11/h3,5-8,13-14,18,21-25H,2,4,9-10H2,1H3/t13-,14-,18-/m0/s1 5-[(2S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxyoxan-2-yl]-3-methoxybenzene-1,2-diol 376.15 44448125 CHEMBL257556 BXGC0033685 n.a C20H20O7 KPVRDBJJSXNPDY-WARYXCEBSA-N OC[C@H]1[C@@H](Oc2c1cc(/C=C/C(=O)O)cc2O)c1ccc(c(c1)OC)OC InChI=1S/C20H20O7/c1-25-16-5-4-12(9-17(16)26-2)19-14(10-21)13-7-11(3-6-18(23)24)8-15(22)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1 (E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid 372.12 71539184 BXGC0033686 Rubiarbonol G C32H52O5 IPFJEJXCPFOYQR-CRBXCGNKSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)OC(=O)C)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C32H52O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22-,23+,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1 [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-6,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-1-yl] acetate 516.38 56658413 CHEMBL1835960 BXGC0033687 Thyrsiferol C30H53BrO7 IFHPYSVGNHWKDY-JXHBSGSUSA-N O[C@H]([C@@]1(C)CC[C@@H](O1)C(O)(C)C)CC[C@@]([C@H]1CC[C@@H]2[C@](O1)(C)CC[C@@H](O2)[C@]1(C)CC[C@H](C(O1)(C)C)Br)(O)C InChI=1S/C30H53BrO7/c1-25(2,33)21-13-17-28(6,36-21)20(32)12-15-27(5,34)22-9-10-23-29(7,37-22)18-14-24(35-23)30(8)16-11-19(31)26(3,4)38-30/h19-24,32-34H,9-18H2,1-8H3/t19-,20+,21-,22-,23-,24-,27+,28-,29+,30+/m1/s1 (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol 604.3 10984902 CHEMBL2272771 BXGC0033688 Rheumin C14H12O6 QTRTXOAPDVHYMO-OWOJBTEDSA-N OC1=COC(=O)C(C1)C(=O)/C=C/c1cc(O)cc(c1)O InChI=1S/C14H12O6/c15-9-3-8(4-10(16)5-9)1-2-13(18)12-6-11(17)7-20-14(12)19/h1-5,7,12,15-17H,6H2/b2-1+ 3-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-5-hydroxy-3,4-dihydropyran-2-one 276.06 5320968 BXGC0033689 dinactin C42H68O12 ZBDGIMZKOJALMU-HXUSMMTHSA-N CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@@H](C[C@@H]2O[C@H]([C@@H](C(=O)O[C@H](C[C@H]3O[C@@H]([C@H](C(=O)O1)C)CC3)C)C)CC2)CC InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3/t23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,3 764.47 6916048 BXGC0033690 Mingjinianuronide A C21H18O13 UTWXOPWIRPTNAK-DUXBYYHXSA-N OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H18O13/c22-7-3-1-6(2-4-7)17-14(27)12(25)10-8(23)5-9(11(24)18(10)33-17)32-21-16(29)13(26)15(28)19(34-21)20(30)31/h1-5,13,15-16,19,21-24,26-29H,(H,30,31)/t13-,15+,16-,19+,21-/m1/s1 (2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid 478.07 5319842 BXGC0033691 4'-methoxypuerarin C22H22O9 UWRLUNPRLSNXRR-PGPONNFDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)OC InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1 7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 430.13 5319486 BXGC0033692 Stephaflavone B C33H24O10 NBNZQKPBTWBDIL-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)O)OC InChI=1S/C33H24O10/c1-39-19-10-6-16(7-11-19)23-14-22(36)28-26(42-23)15-24(41-3)29(31(28)37)30-32(38)27-21(35)12-20(40-2)13-25(27)43-33(30)17-4-8-18(34)9-5-17/h4-15,34-35,37H,1-3H3 5-hydroxy-3-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 580.14 5324248 BXGC0033693 arnicolide D C19H24O5 NZESEVTYUVXOTC-APDQSUQKSA-N C[C@@H]1C[C@H]2OC(=O)[C@H]([C@H]2[C@@H]([C@]2([C@H]1C=CC2=O)C)OC(=O)C(=C)C)C InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1 [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylprop-2-enoate 332.16 182199 CHEMBL187998 BXGC0033694 Salviolone C18H20O2 QATRODNHXVHGNU-UHFFFAOYSA-N O=c1c(O)cc2c(cc1C)ccc1c2CCCC1(C)C InChI=1S/C18H20O2/c1-11-9-12-6-7-15-13(5-4-8-18(15,2)3)14(12)10-16(19)17(11)20/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,20) 9-hydroxy-4,4,8-trimethyl-2,3-dihydro-1H-cyclohepta[a]naphthalen-10-one 268.15 10355691 BXGC0033695 Methyl sec-butyl ketone C6H12O UIHCLUNTQKBZGK-YFKPBYRVSA-N CC[C@@H](C(=O)C)C InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3/t5-/m0/s1 (3S)-3-methylpentan-2-one 100.09 6994393 BXGC0033696 napelline C22H33NO3 AZAZKLKDEOMJBJ-KSCSQDNTSA-N CCN1C[C@]2(C)CC[C@@H](C34[C@H]1C(CC23)[C@]12C4C[C@@H](C(C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13?,14-,15?,16?,17-,18+,19+,20-,21-,22?/m0/s1 359.25 6713970 BXGC0033697 n.a C19H32O3 OFQPAMJJKUDBSN-VKGOPUFUSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@@H](C2)O)C)C InChI=1S/C19H32O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,16-,17+,18-,19-/m0/s1 308.24 BXGC0033698 n.a C3H6O3S2 XYSGBMFRWBTULR-UHFFFAOYSA-M C=CCSS(=O)(=O)[O-] InChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2H,1,3H2,(H,4,5,6)/p-1 3-sulfonatosulfanylprop-1-ene 152.97 59479946 BXGC0033699 Nardochinone B C15H22O4 HSKFMRHLLSXFBY-PPZCWDAYSA-N CC(C(=O)[C@@H]1C[C@](C)(O)C2=C([C@@H]1O)[C@H](C)CC2=O)C InChI=1S/C15H22O4/c1-7(2)13(17)9-6-15(4,19)12-10(16)5-8(3)11(12)14(9)18/h7-9,14,18-19H,5-6H2,1-4H3/t8-,9+,14-,15+/m1/s1 (3R,4R,5R,7S)-4,7-dihydroxy-3,7-dimethyl-5-(2-methylpropanoyl)-3,4,5,6-tetrahydro-2H-inden-1-one 266.15 102496243 BXGC0033700 papuaforin A C26H36O4 JSVUKSQJGVQKBT-CXAHNHKCSA-N CC(=CC[C@@H]1C[C@@]2(C)C3=C(C(=O)[C@@](C1(C)C)(C2=O)C(=O)C(C)C)C=CC(O3)(C)C)C InChI=1S/C26H36O4/c1-15(2)10-11-17-14-25(9)21-18(12-13-23(5,6)30-21)20(28)26(22(25)29,24(17,7)8)19(27)16(3)4/h10,12-13,16-17H,11,14H2,1-9H3/t17-,25+,26-/m1/s1 412.26 11811708 CHEMBL518470 BXGC0033701 (11S,12E,15R)-11,15-Epoxy-15-hydroxylabda-8(20),12-dien-16-al C20H30O3 QKYXUSCKJQTICD-IPLXSBJHSA-N O=CC1=C[C@H](O[C@H](C1)O)[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3/t15-,16-,17+,18+,20-/m0/s1 (2R,6S)-6-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-hydroxy-3,6-dihydro-2H-pyran-4-carbaldehyde 318.22 10087267 CHEMBL458129 BXGC0033702 Kobusone C14H22O2 UETZJEZFLKASPR-UZWIWUQPSA-N O=C1CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C InChI=1S/C14H22O2/c1-13(2)8-9-10(13)6-7-14(3)12(16-14)5-4-11(9)15/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+,14+/m0/s1 222.16 6710676 CHEMBL3039087 BXGC0033703 n.a C18H24O5 OLARKEMZPWGFJU-SFHVURJKSA-N Cc1ccc(c(c1)OC(=O)C(C)C)[C@@]1(COC(=O)C(C)C)OC1 InChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3/t18-/m0/s1 [(2R)-2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate 320.16 25837754 BXGC0033704 steenkrotin A C20H26O4 XKHKWWYWWNXZDZ-NOBMYEPTSA-N C[C@H]1C[C@@]23C(=C[C@@]4([C@@H]([C@H]3[C@@]3(O4)[C@@H](C[C@H](C2=O)C)C3(C)C)O)C)C1=O InChI=1S/C20H26O4/c1-9-6-12-17(3,4)20(12)14-16(23)18(5,24-20)8-11-13(21)10(2)7-19(11,14)15(9)22/h8-10,12,14,16,23H,6-7H2,1-5H3/t9-,10+,12+,14-,16-,18-,19+,20+/m1/s1 330.18 25156985 CHEMBL577799 BXGC0033705 19-(R)-Hydroxydihydrokoumine C20H24N2O2 WWJBPXXKMPCCIZ-UHFFFAOYSA-N CN1CC2(C(O)C)C3C4C1CC12C(=Nc2c1cccc2)C(C3)OC4 InChI=1S/C20H24N2O2/c1-11(23)20-10-22(2)16-8-19(20)13-5-3-4-6-15(13)21-18(19)17-7-14(20)12(16)9-24-17/h3-6,11-12,14,16-17,23H,7-10H2,1-2H3 324.18 5318193 BXGC0033706 n.a C40H64O2 REGUUKMZEWTSBO-UOSFGYTESA-N OC[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2C/C=C(/[C@H]1CCC=C([C@H]1C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)C)\C)C InChI=1S/C40H64O2/c1-27-12-9-13-31(32(27)24-34-30(4)16-19-36-38(6,26-42)21-11-23-40(34,36)8)28(2)14-17-33-29(3)15-18-35-37(5,25-41)20-10-22-39(33,35)7/h12,14,31-36,41-42H,3-4,9-11,13,15-26H2,1-2,5-8H3/b28-14+/t31-,32-,33+,34+,35+,36+,37+,38+,39-,40-/m1/s1 576.49 BXGC0033707 P-14 C18H22O4 PGKIDWBROVCQCD-JXMROGBWSA-N CC(=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)C(C)C)C InChI=1S/C18H22O4/c1-12(2)5-8-15-11-14(7-10-17(19)20)6-9-16(15)22-18(21)13(3)4/h5-7,9-11,13H,8H2,1-4H3,(H,19,20)/b10-7+ (E)-3-[3-(3-methylbut-2-enyl)-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid 302.15 46840520 BXGC0033708 Methyl 11-eicosenoate C21H40O2 RBKMRGOHCLRTLZ-ZHACJKMWSA-N CCCCCCCC/C=C/CCCCCCCCCC(=O)OC InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10+ methyl (E)-icos-11-enoate 324.3 5319603 BXGC0033709 5-Dodecene-7-yne C12H20 RAWCIZOYSXHPJN-PKNBQFBNSA-N CCCC/C=C/C#CCCCC InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h9,11H,3-8H2,1-2H3/b11-9+ (E)-dodec-5-en-7-yne 164.16 5358334 BXGC0033710 n.a C26H28N2O9 UZLBTLIRYSYTRG-UKHYHSHDSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)Cc2nccc3c2[nH]c2c3cccc2)C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-8,11-12,15,19,21-23,25-26,28-32H,1,9-10H2,(H,33,34)/t12-,15+,19+,21+,22-,23+,25+,26-/m1/s1 512.18 BXGC0033711 n.a C45H74O20 OBNCZXYHSIJOME-POWBFILWSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@H](O)C[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C45H74O20/c1-17-5-8-45(58-16-17)18(2)30-26(65-45)10-21-19-9-23(49)22-11-25(24(50)12-44(22,4)20(19)6-7-43(21,30)3)59-40-36(56)34(54)38(29(15-48)62-40)63-42-37(57)39(32(52)28(14-47)61-42)64-41-35(55)33(53)31(51)27(13-46)60-41/h17-42,46-57H,5-16H2,1 934.48 BXGC0033712 colletol C14H20O5 YWQZBDUTAGUPGW-VGAGTADTSA-N O[C@H]1C/C=C/C(=O)O[C@H](C)C/C=C/C(=O)O[C@@H](C1)C InChI=1S/C14H20O5/c1-10-5-3-7-14(17)19-11(2)9-12(15)6-4-8-13(16)18-10/h3-4,7-8,10-12,15H,5-6,9H2,1-2H3/b7-3+,8-4+/t10-,11-,12+/m1/s1 (3E,6R,9E,12S,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione 268.13 11032864 BXGC0033713 n.a C17H16O5 PYIXHKGTJKCVBJ-NSHDSACASA-N COc1cc2OCOc2cc1[C@@H]1COc2c(C1)ccc(c2)O InChI=1S/C17H16O5/c1-19-15-7-17-16(21-9-22-17)6-13(15)11-4-10-2-3-12(18)5-14(10)20-8-11/h2-3,5-7,11,18H,4,8-9H2,1H3/t11-/m0/s1 300.1 BXGC0033714 Brachystamide D C27H39NO3 KXZKYCRWMZGOMF-NEDXIOEJSA-N CC(CN=C(/C=C/C=CCCCCCCCCC/C=C/c1ccc2c(c1)OCO2)O)C InChI=1S/C27H39NO3/c1-23(2)21-28-27(29)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-18-19-25-26(20-24)31-22-30-25/h11,13-20,23H,3-10,12,21-22H2,1-2H3,(H,28,29)/b13-11?,16-14+,17-15+ (2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide 425.29 6324843 BXGC0033715 Panduratin D C28H30O4 BBIJYOVNSAFLGU-TYBLODHISA-N COc1cc(O)c(c2c1cco2)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C InChI=1S/C28H30O4/c1-17(2)10-12-20-18(3)11-13-21(19-8-6-5-7-9-19)25(20)27(30)26-23(29)16-24(31-4)22-14-15-32-28(22)26/h5-11,14-16,20-21,25,29H,12-13H2,1-4H3/t20-,21+,25-/m1/s1 (6-hydroxy-4-methoxy-1-benzofuran-7-yl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 430.21 24864268 BXGC0033716 n.a C27H30O16 IKGXIBQEEMLURG-BKUODXTLSA-O [OH2+]c1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p+1/t8-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m0/s1 611.16 BXGC0033717 preorixine C17H19NO5 QOTWJEWVWRAEQQ-GFCCVEGCSA-N COc1nc2c3OCOc3ccc2c(c1C[C@H]1OC1(C)C)OC InChI=1S/C17H19NO5/c1-17(2)12(23-17)7-10-14(19-3)9-5-6-11-15(22-8-21-11)13(9)18-16(10)20-4/h5-6,12H,7-8H2,1-4H3/t12-/m1/s1 7-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-6,8-dimethoxy-[1,3]dioxolo[4,5-h]quinoline 317.13 15815867 CHEMBL491783 BXGC0033718 n.a C20H28O7 UQYNGSPDPASNLN-ZEJMRTRHSA-N OC[C@@H]1O[C@H](OCCc2c(C)cc3c(c2C)C(=O)[C@@H](C3)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14+,17+,18-,19+,20+/m1/s1 380.18 BXGC0033719 nootkatene C15H22 RSKODCFDTXJUBN-UHFFFAOYSA-N CC(=C)C1CC=C2C(C1)(C)C(C)CC=C2 InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12-13H,1,6,8,10H2,2-4H3 8,8a-dimethyl-2-prop-1-en-2-yl-2,3,7,8-tetrahydro-1H-naphthalene 202.17 74427712 BXGC0033720 Protoaescigenin C30H50O6 VKJLHZZPVLQJKG-BOKPARTLSA-N OC[C@]12[C@H](O)C[C@@]3(C(=CCC4[C@@]3(C)CCC3[C@]4(C)CC[C@@H]([C@]3(C)CO)O)[C@@H]2CC([C@H]([C@@H]1O)O)(C)C)C InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3/t18-,19?,20?,21-,22+,23-,24-,26-,27+,28+,29+,30-/m0/s1 (3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol 506.36 44246575 CHEMBL2361872 BXGC0033721 n.a C26H34O6 MWPUYUVXTZFYJY-WSIAEDMWSA-N O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]1(C)[C@@H]1CC(=O)[C@@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)O)C)C InChI=1S/C26H34O6/c1-23-12-32-20-21(23)26(4,19(29)10-17(23)27)16-9-18(28)24(2)14(13-7-8-31-11-13)5-6-15(24)25(16,3)22(20)30/h6-8,11,14,16-17,19-22,27,29-30H,5,9-10,12H2,1-4H3/t14-,16+,17+,19-,20+,21-,22+,23+,24-,25-,26-/m0/s1 442.24 BXGC0033722 Malonyl ursolic acid hemiester C33H50O6 BXCDNFMSWNBZGR-OLDHAYCMSA-N OC(=O)CC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C33H50O6/c1-19-10-15-33(28(37)38)17-16-31(6)21(27(33)20(19)2)8-9-23-30(5)13-12-24(39-26(36)18-25(34)35)29(3,4)22(30)11-14-32(23,31)7/h8,19-20,22-24,27H,9-18H2,1-7H3,(H,34,35)(H,37,38)/t19-,20+,22?,23?,24?,27?,30+,31-,32-,33+/m1/s1 (1S,2R,4aS,6aS,6bR,12aR)-10-(2-carboxyacetyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 542.36 49771328 BXGC0033723 isopanduratin A C26H30O4 DIHCGASLQARQMP-ZFGGDYGUSA-N COc1cc(O)cc(c1C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C)O InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(28)14-19(27)15-23(25)30-4/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1 (2,4-dihydroxy-6-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 406.21 10069916 CHEMBL398503 BXGC0033724 Woorenogenin C22H26O7 DKHAWRPWAKXFNA-MGSHXDRLSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1cc(OC)c(c(c1)OC)OC InChI=1S/C22H26O7/c1-25-17-9-13(6-5-7-23)8-15-16(12-24)20(29-21(15)17)14-10-18(26-2)22(28-4)19(11-14)27-3/h5-6,8-11,16,20,23-24H,7,12H2,1-4H3/b6-5+/t16-,20+/m1/s1 (E)-3-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol 402.17 10024043 BXGC0033725 Limonene glycol C10H18O2 WKZWTZTZWGWEGE-UTLUCORTSA-N CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 (1S,2S,4R)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol 170.13 441246 CHEMBL4213960 BXGC0033726 yakuchinone B C20H22O3 OKVCTOBWIAGOMR-ACCUITESSA-N COc1cc(/C=C/C(=O)CCCCc2ccccc2)ccc1O InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,22H,5-6,9-10H2,1H3/b13-11+ (E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one 310.16 6440365 BXGC0033727 Calotropin C29H40O9 OWPWFVVPBYFKBG-NYVHBPEFSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1 532.27 16142 CHEMBL495949 BXGC0033728 n.a C15H14O3 KSTZCKLHDQOIJZ-RISCZKNCSA-N O=C1[C@H]2OC(C)(C)C=C[C@@H]2C(=O)c2c1cccc2 InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8,11,14H,1-2H3/t11-,14+/m1/s1 242.09 BXGC0033729 nortrachelogenin C20H22O7 ZITBJWXLODLDRH-JLTOFOAXSA-N COc1cc(ccc1O)C[C@@H]1COC(=O)[C@@]1(O)Cc1ccc(c(c1)OC)O InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m1/s1 (3R,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 374.14 479756 CHEMBL453799 BXGC0033730 alatamine C41H45NO18 WLMGYTNCKLQIDI-WUMUXXSDSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H](C(=O)[C@H]1OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O InChI=1S/C41H45NO18/c1-20(43)53-19-40-31(56-22(3)45)28(47)27-30(55-21(2)44)41(40)39(7,52)32(29(33(40)57-23(4)46)58-34(48)24-12-9-8-10-13-24)59-36(50)37(5,51)16-15-26-25(14-11-17-42-26)35(49)54-18-38(27,6)60-41/h8-14,17,27,29-33,51-52H,15-16,18-19H2,1-7H3/ 839.26 21763826 CHEMBL503871 BXGC0033731 Bicyclo[2.2.2]oct-5-en-2-one C8H10O UJVGEBBKXJLFPB-UHFFFAOYSA-N O=C1CC2CCC1C=C2 InChI=1S/C8H10O/c9-8-5-6-1-3-7(8)4-2-6/h1,3,6-7H,2,4-5H2 bicyclo[2.2.2]oct-2-en-5-one 122.07 137507 BXGC0033732 Icariside D3 C15H20O7 BZQNNZLRPDYICZ-MQQITINDSA-N COc1ccc(cc1)C(=O)CO[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C15H20O7/c1-8-12(17)13(18)14(19)15(22-8)21-7-11(16)9-3-5-10(20-2)6-4-9/h3-6,8,12-15,17-19H,7H2,1-2H3/t8-,12+,13+,14+,15+/m1/s1 1-(4-methoxyphenyl)-2-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethanone 312.12 5318403 BXGC0033733 (1S)-1-Methoxylacinilene C C16H20O3 IMXAAFUJLPLVEW-INIZCTEOSA-N CO[C@]1(C)C(=O)C=C(c2c1cc(O)c(c2)C)C(C)C InChI=1S/C16H20O3/c1-9(2)11-7-15(18)16(4,19-5)13-8-14(17)10(3)6-12(11)13/h6-9,17H,1-5H3/t16-/m0/s1 (1S)-7-hydroxy-1-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one 260.14 71726174 CHEMBL2386314 BXGC0033734 Myricetin 3-xyloside C20H18O12 SBEOEJNITMVWLK-CFSKSFDZSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1 5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 450.08 23900088 BXGC0033735 2,2-Dimethyl-6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3beta-yl]-8-(3-methyl-2-butenyl)-2H-1-benzopyran-7-ol C25H28O4 XVJIRAKXLPECHH-SFHVURJKSA-N CC(=CCc1c(O)c(cc2c1OC(C)(C)C=C2)[C@@H]1COc2c(C1)ccc(c2)O)C InChI=1S/C25H28O4/c1-15(2)5-8-20-23(27)21(12-17-9-10-25(3,4)29-24(17)20)18-11-16-6-7-19(26)13-22(16)28-14-18/h5-7,9-10,12-13,18,26-27H,8,11,14H2,1-4H3/t18-/m0/s1 6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-7-ol 392.2 24757892 BXGC0033736 acetoside C29H36O15 FBSKJMQYURKNSU-QYBPYJDPSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20-,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 44429837 50377909 BXGC0033737 6-(3,5-Dimethylbenzyl)-5-ethyl-1-[4-(13-ethyl-17-hydroxy-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ylethynyl)benzyloxymethyl]uracil C44H52N2O5 ZEWMITGOOOKYQY-UHFFFAOYSA-N CCC12CCC3C(C1CCC2(O)C#Cc1ccc(cc1)COCn1c(=O)nc(c(c1Cc1cc(C)cc(c1)C)CC)O)CCC1=CC(=O)CCC31 InChI=1S/C44H52N2O5/c1-5-35-40(24-32-22-28(3)21-29(4)23-32)46(42(49)45-41(35)48)27-51-26-31-9-7-30(8-10-31)15-19-44(50)20-17-39-38-13-11-33-25-34(47)12-14-36(33)37(38)16-18-43(39,44)6-2/h7-10,21-23,25,36-39,50H,5-6,11-14,16-18,20,24,26-27H2,1-4H3,(H,45,48 6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[4-[2-(13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethynyl]phenyl]methoxymethyl]pyrimidine-2,4-dione 688.39 49769955 BXGC0033738 7-Benzoylnimbocinol C33H36O5 BNCQITGVZDTXDN-RCNGYQEYSA-N O=C(c1ccccc1)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C InChI=1S/C33H36O5/c1-30(2)24-18-27(38-29(36)20-9-7-6-8-10-20)33(5)23(31(24,3)15-12-26(30)35)11-14-32(4)25(33)17-22(34)28(32)21-13-16-37-19-21/h6-10,12-13,15-17,19,23-24,27-28H,11,14,18H2,1-5H3/t23-,24+,27-,28-,31-,32-,33-/m1/s1 [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] benzoate 512.26 54580354 CHEMBL1774389 BXGC0033739 n.a C20H24O4 ZGPJMFUBGMSEDV-NYXXMEGPSA-N C/C=C(/C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H]([C@@]12C)C)\C InChI=1S/C20H24O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,9-10,13,18H,7-8H2,1-5H3/b11-6+/t13-,18+,20+/m0/s1 328.17 BXGC0033740 n.a C58H94O26 ZEMPQRCIDIKAOC-QWCPAUCSSA-N OC[C@@H]1O[C@@H](OC(=O)[C@]23CCC(C[C@@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@H]([C@@]2(C)CO)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O)O)(C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H] InChI=1S/C58H94O26/c1-24-34(64)44(81-47-41(71)35(65)27(62)21-75-47)43(73)49(77-24)82-45-36(66)28(63)22-76-50(45)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-51-46(40(70)38(68)30(20-60)79-51)8 1206.6 BXGC0033741 2''-galloylhyperin C28H24O16 PXGWEUQZDRUMRE-UNZYZCBSSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1 [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 616.11 6453359 CHEMBL505880 BXGC0033742 Cimiside E C35H54O8 CVBALRXHSITZGC-QGOOFDLJSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@]13[C@@H]2[C@H](C)C[C@H](O3)[C@H](O1)C(=C)C)C InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28+,29-,31-,32-,33-,34 602.38 10371422 BXGC0033743 Alloisoimperatorin C16H14O4 JLCROWZWGSUEMR-UHFFFAOYSA-N CC(=CCc1c2occc2c(c2c1oc(=O)cc2)O)C InChI=1S/C16H14O4/c1-9(2)3-4-12-15-11(7-8-19-15)14(18)10-5-6-13(17)20-16(10)12/h3,5-8,18H,4H2,1-2H3 4-hydroxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one 270.09 5317436 BXGC0033744 alpha-Eudesmol C15H26O FCSRUSQUAVXUKK-JHIQODARSA-N CC1=CCC[C@@]2(C1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13?,15+/m1/s1 2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol 222.2 6428994 BXGC0033745 n.a C30H48O GRBHNQFQFHLCHO-DCSQKITESA-N CC(=C)[C@H]1CC[C@]2([C@@H]1[C@H]1CC[C@@H]3[C@@]([C@@]1(C)CC2)(C)CC[C@@H]1[C@@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21-,22+,23+,25+,27-,28-,29+,30-/m1/s1 424.37 BXGC0033746 1,6-dihydroxy-6',6'-dimethylpyrano(2',3':2,3)-6'',6''-dimethylpyrano(2'',3'':7,8)xanthone C23H20O6 CPBXNYZFGKIZDX-UHFFFAOYSA-N Oc1cc2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2c2c1OC(C)(C)C=C2)O InChI=1S/C23H20O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h5-10,24-25H,1-4H3 392.13 5324261 BXGC0033747 anemoside B4 C59H96O26 OUHBKBTZUPLIIA-HGCCYAKLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CCC([C@@]5(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([ InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aS,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[ 1220.62 101778159 BXGC0033748 Symlandine C20H31NO6 MVWPTZQHBOWRTF-VJNCLFHASA-N C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)\C InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14?,16-,17+,20?/m0/s1 [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 381.22 6435910 BXGC0033749 curcumol C15H24O2 QRMPRVXWPCLVNI-OFBDQPAMSA-N CC([C@H]1C[C@]23OC1(O)CC(=C)[C@@H]3CC[C@@H]2C)C InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15?/m0/s1 236.18 57336521 BXGC0033750 Broussoflavonol D C30H32O7 FAVGADQXPDBFQP-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc(c1cc(O)c3c(c1CC=C(C)C)C=CC(O3)(C)C)c(c2=O)O)O)(C)C InChI=1S/C30H32O7/c1-8-29(4,5)23-20(32)14-19(31)22-24(34)25(35)27(36-28(22)23)18-13-21(33)26-17(11-12-30(6,7)37-26)16(18)10-9-15(2)3/h8-9,11-14,31-33,35H,1,10H2,2-7H3 3,5,7-trihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]-8-(2-methylbut-3-en-2-yl)chromen-4-one 504.21 14542432 BXGC0033751 Neriifoside C30H46O8 VPUNMTHWNSJUOG-QJGGEYRBSA-N CO[C@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 101634641 BXGC0033752 n.a C38H42N2O6 XZXPPGQYMYBQBF-IHLOFXLRSA-O COc1cc2CCN([C@H]3c2cc1Oc1c(OC)c(OC)cc2c1[C@H](Cc1ccc(Oc4cc(C3)ccc4O)cc1)[N+](CC2)(C)C)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-33(42-4)34-22-28(25)29(39)17-24-9-12-31(41)32(19-24)45-27-10-7-23(8-11-27)18-30-36-26(14-16-40(30,2)3)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+1/t29-,30+/m1/s1 623.31 BXGC0033753 Caesalpinin K C22H32O5 UAUZSKBZFMNDSP-SBCRORLOSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@H]([C@@H]1[C@H](C2)O)C)O)(C)C InChI=1S/C22H32O5/c1-12-14-7-9-26-17(14)10-15-19(12)16(24)11-22(25)20(3,4)8-6-18(21(15,22)5)27-13(2)23/h7,9,12,15-16,18-19,24-25H,6,8,10-11H2,1-5H3/t12-,15-,16-,18-,19-,21-,22+/m0/s1 [(1S,4aR,6S,6aS,7R,11aS,11bS)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate 376.22 11523688 BXGC0033754 Bisnicalaterine B C39H48N4O2 VOTSDECPXOPQEF-RDIXYSTHSA-O OCC[C@H]1C[C@@H]2c3[nH]c4c(c3CC[N@@+]2(C/C/1=C/C)C)c(c(cc4)O)[C@@H]1C[C@@]2(CC)CCCN3[C@H]2c2n1c1ccccc1c2CC3 InChI=1S/C39H48N4O2/c1-4-24-23-43(3)19-14-28-34-29(40-36(28)32(43)21-25(24)15-20-44)11-12-33(45)35(34)31-22-39(5-2)16-8-17-41-18-13-27-26-9-6-7-10-30(26)42(31)37(27)38(39)41/h4,6-7,9-12,25,31-32,38,40,44H,5,8,13-23H2,1-3H3/p+1/b24-4-/t25-,31-,32+,38-,39+, 605.39 46846152 CHEMBL1778841 BXGC0033755 scabronine J C21H30O4 YNWVJYUTUMCIQZ-ISGZNDKYSA-N OCC(C1=C2C3=CC=C(C[C@@H]([C@]3(C)CC[C@]2(CC1)CO)OC)C=O)C InChI=1S/C21H30O4/c1-14(11-22)16-6-7-21(13-24)9-8-20(2)17(19(16)21)5-4-15(12-23)10-18(20)25-3/h4-5,12,14,18,22,24H,6-11,13H2,1-3H3/t14?,18-,20+,21+/m0/s1 (3aS,5aR,6S)-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-6-methoxy-5a-methyl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde 346.21 24828243 BXGC0033756 Isorotundifoline C22H28N2O5 IXWWTVSMMIIIFZ-JCIDKMOXSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@@]12C(=Nc2c1c(O)ccc2)O)/C(=O)OC InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14-,18-,22-/m0/s1 methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 400.2 102232176 BXGC0033757 (3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-arabinopyranoside C53H88O21 MIBQGVWGYOOZBJ-ZDFBONGQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1 InChI=1S/C53H88O21/c1-23-32(57)36(61)39(64)43(68-23)74-42-38(63)34(59)25(20-55)70-46(42)71-26-21-66-45(41(35(26)60)73-44-40(65)37(62)33(58)24(19-54)69-44)72-31-11-12-49(6)27(48(31,4)5)9-13-50(7)28(49)10-14-53-29-17-47(2,3)15-16-52(29,22-67-53)30(56)18-51( 1060.58 44419680 CHEMBL220854 BXGC0033758 5,7-Dimethoxy-8-(3-Methylbut-2-Enoyl)Chromen-2-One C16H16O5 JEDBBFHVVHKMKS-UHFFFAOYSA-N COc1cc(OC)c2c(c1C(=O)C=C(C)C)oc(=O)cc2 InChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,1-4H3 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one 288.1 616303 CHEMBL1399436 BXGC0033759 12S,13S-Hydroxyandrographilide C20H32O6 NLYQWYLWLQBMPF-AWAUATEUSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C[C@@H]([C@H]1[C@H](O)COC1=O)O)C InChI=1S/C20H32O6/c1-11-4-5-15-19(2,7-6-16(24)20(15,3)10-21)12(11)8-13(22)17-14(23)9-26-18(17)25/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16-,17+,19+,20+/m1/s1 (3S,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one 368.22 24879274 CHEMBL467963 BXGC0033760 nardostachin C20H32O6 XNBHVNRFMHXLMZ-ODLFONTESA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)OC(=O)CC(C)C)C InChI=1S/C20H32O6/c1-11(2)6-17(22)24-9-14-10-25-20(26-18(23)7-12(3)4)19-13(5)16(21)8-15(14)19/h10-13,15-16,19-21H,6-9H2,1-5H3/t13-,15+,16-,19+,20-/m0/s1 [(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-(3-methylbutanoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate 368.22 196699 BXGC0033761 3'-Hydroxy-4'-O-methylglabridin C21H22O5 PPBISUGOQDBBEL-ZDUSSCGKSA-N COc1ccc(c(c1O)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C InChI=1S/C21H22O5/c1-21(2)9-8-15-16(26-21)6-4-12-10-13(11-25-20(12)15)14-5-7-17(24-3)19(23)18(14)22/h4-9,13,22-23H,10-11H2,1-3H3/t13-/m0/s1 3-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-6-methoxybenzene-1,2-diol 354.15 15228662 CHEMBL4082654 BXGC0033762 ACMC-20mv27 C22H18O4 XCJSWJPRPDMYLS-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1cc2)O)Cc1ccc(cc1)O InChI=1S/C22H18O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-9,11-12,23-25H,10H2,1H3 1-[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol 346.12 14630664 CHEMBL3901635 BXGC0033763 totaral C20H28O2 QMRLEXVAVRHWSE-DFQSSKMNSA-N O=C[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1C(C)C)O)C InChI=1S/C20H28O2/c1-13(2)18-14-6-9-17-19(3,12-21)10-5-11-20(17,4)15(14)7-8-16(18)22/h7-8,12-13,17,22H,5-6,9-11H2,1-4H3/t17-,19+,20+/m0/s1 (1S,4aS,10aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde 300.21 15694358 CHEMBL478772 BXGC0033764 Gossypetin 3,8,3'-trimethyl ether C18H16O8 XZGZRRSEIISPEP-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(OC)c(O)cc(c2c(=O)c1OC)O InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)15-18(25-3)14(22)13-10(20)7-11(21)16(24-2)17(13)26-15/h4-7,19-21H,1-3H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,8-dimethoxychromen-4-one 360.08 5386961 CHEMBL1985918 BXGC0033765 n.a C30H40O6 LBGWJDAAVFZTFT-JLYIVZDXSA-N C/C/1=C\[C@H](O)[C@H]2[C@H](/C=C(/[C@@H](CC1)C[C@H]1C(=O)O[C@@H]3[C@@H]1[C@H](O)/C=C(\C)/CC/C=C(/C3)\C)\C)OC(=O)C2=C InChI=1S/C30H40O6/c1-16-7-6-8-17(2)13-25-28(24(32)11-16)22(30(34)36-25)15-21-10-9-18(3)12-23(31)27-20(5)29(33)35-26(27)14-19(21)4/h8,11-12,14,21-28,31-32H,5-7,9-10,13,15H2,1-4H3/b16-11+,17-8+,18-12+,19-14+/t21-,22+,23-,24+,25-,26-,27-,28-/m0/s1 496.28 BXGC0033766 solasodine C27H43NO2 KWVISVAMQJWJSZ-DXZIWIJNSA-N CC1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 413.33 16061352 50170662 CHEMBL372484 BXGC0033767 Kosamol A C30H38O8 OHXDPXPZNDUNMG-UXQRPTOBSA-N CC(=CCC(C(=C)C)Cc1c2OC(c3ccc(cc3O)O)[C@H](C(=O)c2c(c(c1O)CCC(O)(C)C)O)O)C InChI=1S/C30H38O8/c1-15(2)7-8-17(16(3)4)13-21-24(33)20(11-12-30(5,6)37)25(34)23-26(35)27(36)29(38-28(21)23)19-10-9-18(31)14-22(19)32/h7,9-10,14,17,27,29,31-34,36-37H,3,8,11-13H2,1-2,4-6H3/t17?,27-,29?/m0/s1 (3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-hydroxy-3-methylbutyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 526.26 5318844 BXGC0033768 Miquelianin C21H20O12 OVSQVDMCBVZWGM-DHALZPNHSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 12304323 CHEMBL1098724 BXGC0033769 Lasiocarpin A C23H22O8 FLRAKBZPZXCSQN-PWHKKFIBSA-N CC(=O)OC(COC(=O)/C=C/c1ccc(cc1)O)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C23H22O8/c1-16(24)31-21(14-29-22(27)12-6-17-2-8-19(25)9-3-17)15-30-23(28)13-7-18-4-10-20(26)11-5-18/h2-13,21,25-26H,14-15H2,1H3/b12-6+,13-7+ [2-acetyloxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 426.13 46886813 CHEMBL1096600 BXGC0033770 Cularimine C19H21NO4 KTKYPZQQXSZXCE-ZDUSSCGKSA-N COc1cc2Oc3c(OC)ccc4c3[C@H](Cc2cc1OC)NCC4 InChI=1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/t13-/m0/s1 327.15 442211 BXGC0033771 hippadine C16H9NO3 DONUVZIVKLIMJU-UHFFFAOYSA-N O=c1c2cc3OCOc3cc2c2c3n1ccc3ccc2 InChI=1S/C16H9NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-7H,8H2 263.06 100605 CHEMBL1922244 BXGC0033772 bauerenyl acetate C32H52O2 DTHUXXMWYWKQKX-QXZXTIJDSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27-,29-,30-,31-,32+/m1/s1 [(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate 468.4 177801 BXGC0033773 n.a C11H18N2O6S HNJGGWRGXDWZBY-DDIDRBJESA-N C=CC[S@@](=O)C[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-,20+/m0/s1 306.09 BXGC0033774 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[2-O-(beta-D-glucopyranuronosyl)-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one C27H28O17 WVVPBKNYYORVPY-RKYLLTSBSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H28O17/c28-7-16-18(33)20(35)24(44-26-22(37)19(34)21(36)23(43-26)25(38)39)27(42-16)40-9-4-12(31)17-13(32)6-14(41-15(17)5-9)8-1-2-10(29)11(30)3-8/h1-6,16,18-24,26-31,33-37H,7H2,(H,38,39)/t16-,18-,19+,20+,21+,22-,23+,24-,26+,27-/m1/s1 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 624.13 44139740 CHEMBL540214 BXGC0033775 Patrinoside C1 C47H76O16 OOILDDLOYMBZCS-KBBPZTQESA-N OCC([C@H]1O[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1[C@H](O)[C@@H](O[C@H]([C@H]1O)C)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2C1(C)CCC1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)O InChI=1S/C47H76O16/c1-22-30(51)36(62-40-37(33(54)35(61-40)25(49)20-48)63-38-32(53)31(52)26(50)21-58-38)34(55)39(59-22)60-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H (6bR,10S,12aR,14bS)-10-[(2R,3S,4R,5R,6S)-4-[(2R,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b- 896.51 6325783 BXGC0033776 Cycloheximide C15H23NO4 YPHMISFOHDHNIV-FSZOTQKASA-N C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione 281.16 6197 50080528 CHEMBL123292 BXGC0033777 Futoquinol C21H22O5 AOZTYYBGNNXAOI-PBAKHKOTSA-N C=CCC1=C[C@@](OC)(C(=CC1=O)OC)/C(=C/c1ccc2c(c1)OCO2)/C InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+/t21-/m0/s1 (4S)-4-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one 354.15 101833872 BXGC0033778 nortrachelogenin C20H22O7 ZITBJWXLODLDRH-VLIAUNLRSA-N COc1cc(ccc1O)C[C@@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20+/m1/s1 (3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 374.14 321311 CHEMBL3098864 BXGC0033779 Leucophyllin B C24H32O8 VTMSSXBFBXBFIV-AIWHPTMGSA-N CC(=O)O[C@H]1C(=O)[C@@H]2C(C)(C)[C@@H](OC(=O)C)C[C@@H]([C@]2([C@H]2[C@@]31C[C@H](C(=C)C3=O)C[C@@H]2O)C)O InChI=1S/C24H32O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,21+,23+,24+/m1/s1 448.21 101938882 BXGC0033780 (1R,2S,6E,10S)-3-Methylene-7-methyl-10-isopropyl-6-cyclodecene-1,2-diol C15H26O2 NWWKYVMTWNUWHC-JWHNLWTMSA-N C/C/1=C\CCC(=C)[C@@H]([C@@H]([C@@H](CC1)C(C)C)O)O InChI=1S/C15H26O2/c1-10(2)13-9-8-11(3)6-5-7-12(4)14(16)15(13)17/h6,10,13-17H,4-5,7-9H2,1-3H3/b11-6+/t13-,14-,15+/m0/s1 (1S,2R,3S,6E)-6-methyl-10-methylidene-3-propan-2-ylcyclodec-6-ene-1,2-diol 238.19 100982186 BXGC0033781 Methyl P-Hydroxycinnamate C10H10O3 NITWSHWHQAQBAW-QPJJXVBHSA-N COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+ methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 178.06 5319562 50428389 CHEMBL146816 BXGC0033782 n.a C41H43NO12 KVALLMPODLLLKE-OHDLDQJYSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)C=Cc3ccccc3)C[C@@H]3[C@H]([C@@]2([C@@]([C@H]1OC(=O)c1cccnc1)(C)O)OC3(C)C)OC(=O)C InChI=1S/C41H43NO12/c1-24(43)49-32-34(52-36(46)27-16-11-8-12-17-27)39(5)30(51-31(45)20-19-26-14-9-7-10-15-26)22-29-33(50-25(2)44)41(39,54-38(29,3)4)40(6,48)35(32)53-37(47)28-18-13-21-42-23-28/h7-21,23,29-30,32-35,48H,22H2,1-6H3/t29-,30+,32+,33-,34+,35+,39 741.28 BXGC0033783 Allethrin C19H26O3 ZCVAOQKBXKSDMS-UHFFFAOYSA-N C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate 302.19 11442 CHEMBL1872535 BXGC0033784 5-O-Feruloylquinic acid C17H20O9 RAGZUCNPTLULOL-JSHWQEIDSA-N COc1cc(C=CC(=O)O[C@@H]2C[C@](O)(C[C@H]([C@@H]2O)O)C(=O)O)ccc1O InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/t11-,13-,15+,17-/m1/s1 368.11 131853509 BXGC0033785 columbianetin C14H14O4 YRAQEMCYCSSHJG-UHFFFAOYSA-N O=c1ccc2c(o1)c1CC(Oc1cc2)C(O)(C)C InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3 8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one 246.09 150888 CHEMBL155115 BXGC0033786 Hemerocallone C19H16O7 PNFTWBIQHXIJCX-UHFFFAOYSA-N COc1ccc(c(c1)c1coc2c(c1=O)c(OC)c1c(c2)OCO1)OC InChI=1S/C19H16O7/c1-21-10-4-5-13(22-2)11(6-10)12-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(12)20/h4-8H,9H2,1-3H3 7-(2,5-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one 356.09 5318001 BXGC0033787 n.a C17H22O5 SYTRJRUSWMMZLV-KZVQMNAWSA-N CC(=O)O[C@@H]1CC(=C2[C@H]([C@H]3[C@H]1[C@@H](C)C(=O)O3)[C@@](C=C2)(C)O)C InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m1/s1 306.15 BXGC0033788 n.a C38H44O9 AAEQTEKIFSEBLF-PAFGRAQFSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1O[C@](C)(C/C=C/C(O)(C)C)C=C2)O)C InChI=1S/C38H44O9/c1-20(2)10-11-24-30-23(13-16-36(8,45-30)15-9-14-34(4,5)44)28(39)27-29(40)25-18-22-19-26-35(6,7)47-37(32(22)41,17-12-21(3)33(42)43)38(25,26)46-31(24)27/h9-10,12-14,16,18,22,26,39,44H,11,15,17,19H2,1-8H3,(H,42,43)/b14-9+,21-12-/t22-,26+,36 644.3 BXGC0033789 n.a C15H22Cl5NO3 WPKBEZAKAOZZQJ-LOKLDPHHSA-N C[C@@H](C(Cl)Cl)C[C@H]1N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C(=O)C([C@H]1O)(C)C InChI=1S/C15H22Cl5NO3/c1-7(12(16)17)5-9-11(23)14(3,4)13(24)21(9)10(22)6-8(2)15(18,19)20/h7-9,11-12,23H,5-6H2,1-4H3/t7-,8+,9-,11+/m1/s1 439 BXGC0033790 Dihydrositsirikine C21H28N2O3 UHOKSUGCIDKRQZ-UHFFFAOYSA-N CCC1CN2CCc3c(C2CC1C(C(=O)OC)CO)[nH]c1c3cccc1 InChI=1S/C21H28N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h4-7,13,16-17,19,22,24H,3,8-12H2,1-2H3 methyl 2-(3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-hydroxypropanoate 356.21 5316739 BXGC0033791 Biorobin C27H30O15 RTATXGUCZHCSNG-KYGWAIEOSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 15944778 CHEMBL79790 BXGC0033792 Yibeinoside A C33H53NO7 BSSXNTZKMOAXRA-IBVHALSSSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)C(=O)CC2C3CC3C2CCC2C3CN3CC(C)CCC3C2C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,28-,29-,30+,31-,32- 575.38 11968316 BXGC0033793 Gypenoside LXX C53H90O23 UBYXIPBOXUCPCB-QBOWROSCSA-N OC/C(=C/CCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CCC(C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)/C InChI=1S/C53H90O23/c1-23(18-54)9-8-13-53(7,76-47-43(68)39(64)37(62)29(73-47)22-70-45-41(66)34(59)26(58)21-69-45)24-10-15-52(6)33(24)25(57)17-31-50(4)14-12-32(49(2,3)30(50)11-16-51(31,52)5)74-48-44(40(65)36(61)28(20-56)72-48)75-46-42(67)38(63)35(60)27(19-5 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[12-hydroxy-17-[(E)-7-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12, 1094.59 11968546 BXGC0033794 muricin I C37H66O6 SOGWLSYPOCAMCB-QLORMHBSSA-N CCCCC/C=C\CC[C@@H]([C@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32-,33-,34-,35+,36+/m0/s1 (2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R,6S,7S)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one 606.49 44566986 CHEMBL506324 BXGC0033795 Protoprimulagenin A C30H50O3 LFBHIAAGGTTWAT-DNSXXVLGSA-N O[C@@H]1C[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@]32[C@H]2[C@]1(CO3)CCC(C2)(C)C)(C)CC[C@@H](C4(C)C)O InChI=1S/C30H50O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,26-,27+,28-,29+,30-/m0/s1 458.38 12114129 CHEMBL496639 BXGC0033796 (3S,6Ar,6Bs,8S,8As,12As,14Br)-8A-(Hydroxymethyl)-4,4,6A,6B,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-3,8-Diol C30H50O3 YHGVYECWZWIVJC-GEXBJSHGSA-N OC[C@@]12CCC(C[C@H]2C2=CCC3[C@@]([C@@]2(C[C@@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21?,22?,23-,24-,27-,28+,29+,30+/m0/s1 (3S,6aR,6bS,8S,8aS,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol 458.38 23641100 CHEMBL1706157 BXGC0033797 3-hydroxypicolinic acid C6H5NO3 BRARRAHGNDUELT-UHFFFAOYSA-N OC(=O)c1ncccc1O InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10) 3-hydroxypyridine-2-carboxylic acid 139.03 13401 50122011 CHEMBL1234326 BXGC0033798 8-Hydroxy-4-cadinen-3-one C15H24O2 KLDSZMWMGCWFKH-ONAWRNRTSA-N C[C@@H]1C[C@@H](O)[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)C InChI=1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14-,15+/m1/s1 (4aR,5S,6R,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one 236.18 91885247 BXGC0033799 n.a C22H22O12 WAJZHIMAJHLZQB-UKWZQOBBSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2ccc(c(c2)O)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-21-17(28)15-12(32-20(21)8-2-3-10(25)11(26)4-8)5-9(24)6-13(15)33-22-19(30)18(29)16(27)14(7-23)34-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22-/m1/s1 478.11 BXGC0033800 n.a C45H82O15 GNZMZFXXIFZQDA-VYBLKHKPSA-N CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C/CCCCCC InChI=1S/C45H82O15/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-36(47)55-30-33(58-37(48)28-26-24-22-20-17-14-12-10-8-6-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h13,15,33-35,38-46,49-54H,3-12,14,16-32H2,1-2H3/b15-13+/t3 862.57 BXGC0033801 Moracin Y C15H10O5 JPEZKGGHIXXEFQ-UHFFFAOYSA-N O=Cc1cc2cc(oc2cc1O)c1cc(O)cc(c1)O InChI=1S/C15H10O5/c16-7-10-1-8-4-14(20-15(8)6-13(10)19)9-2-11(17)5-12(18)3-9/h1-7,17-19H 2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-carbaldehyde 270.05 46177530 CHEMBL3397405 BXGC0033802 n.a C19H27BrO6 IMRACKARKRJJBV-ALQYDXGUSA-N CC/C=C/C[C@@H]([C@H](C[C@H]1O[C@H](C[C@H]1OC(=O)C)OC=C=C)OC(=O)C)Br InChI=1S/C19H27BrO6/c1-5-7-8-9-15(20)16(24-13(3)21)11-17-18(25-14(4)22)12-19(26-17)23-10-6-2/h7-8,10,15-19H,2,5,9,11-12H2,1,3-4H3/b8-7+/t15-,16-,17+,18+,19+/m0/s1 430.1 BXGC0033803 (7S,8R)-9'-Dimethoxydihydroconiferyl Alcohol C22H26O7 UQQPBZJUUDOOED-LWDWCMEUSA-N COC(/C=C\c1cc(OC)c2c(c1)[C@H](CO)[C@H](O2)c1ccc(c(c1)OC)O)OC InChI=1S/C22H26O7/c1-25-18-11-14(6-7-17(18)24)21-16(12-23)15-9-13(5-8-20(27-3)28-4)10-19(26-2)22(15)29-21/h5-11,16,20-21,23-24H,12H2,1-4H3/b8-5-/t16-,21+/m0/s1 4-[(2S,3R)-5-[(Z)-3,3-dimethoxyprop-1-enyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 402.17 72375240 CHEMBL2436613 BXGC0033804 (+/-)-Antofine C23H25NO3 NCVWJDISIZHFQS-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCCC2C1)OC InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3 2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine 363.18 5316514 CHEMBL244969 BXGC0033805 3-Methoxy-4-hydroxyphenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside C20H22O12 DEUNVKAEJOZXBQ-UVNCQSPWSA-N COc1cc(ccc1O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H22O12/c1-29-13-6-9(2-3-10(13)21)31-20-18(27)17(26)16(25)14(32-20)7-30-19(28)8-4-11(22)15(24)12(23)5-8/h2-6,14,16-18,20-27H,7H2,1H3/t14-,16-,17+,18-,20-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 454.11 102442448 CHEMBL3604317 BXGC0033806 4-vinylsyringol C10H12O3 QHJGZUSJKGVMTF-UHFFFAOYSA-N COc1cc(C=C)cc(c1O)OC InChI=1S/C10H12O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h4-6,11H,1H2,2-3H3 4-ethenyl-2,6-dimethoxyphenol 180.08 35960 BXGC0033807 Octadecyl acetate C20H40O2 OIZXRZCQJDXPFO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOC(=O)C InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h3-19H2,1-2H3 octadecyl acetate 312.3 69968 BXGC0033808 coniferyl (E)-8-methyl-6-nonenoate C20H28O4 ZEWSMOFWZCBFSU-OAMUUVBCSA-N COc1cc(/C=C/COC(=O)CCCC/C=C/C(C)C)ccc1O InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-8-methylnon-6-enoate 332.2 17754707 BXGC0033809 n.a C19H18O5 UPNLRNQUIJXYPN-GHCHQBRISA-N COc1cc(/C=C/COC(=O)C=Cc2ccc(cc2)O)ccc1O InChI=1S/C19H18O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h2-11,13,20-21H,12H2,1H3/b3-2+,11-7? 326.12 BXGC0033810 Dihydroeuparin C13H14O3 FHJSLVLVJPGFRY-UHFFFAOYSA-N CC(=C)C1Cc2c(O1)cc(c(c2)C(=O)C)O InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3 1-(6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)ethanone 218.09 455702 BXGC0033811 4-Methyl-1,4-heptadiene C8H14 NZXFAMRCCGUQGQ-BQYQJAHWSA-N C/C(=C\CC)/CC=C InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4,7H,1,5-6H2,2-3H3/b8-7+ (4E)-4-methylhepta-1,4-diene 110.11 5362810 BXGC0033812 3-hexene-2,5-dione C6H8O2 OTSKZNVDZOOHRX-ONEGZZNKSA-N CC(=O)/C=C/C(=O)C InChI=1S/C6H8O2/c1-5(7)3-4-6(2)8/h3-4H,1-2H3/b4-3+ (E)-hex-3-ene-2,5-dione 112.05 5363639 BXGC0033813 n.a C17H16O4 KNVBAXXBALZGAJ-UHFFFAOYSA-N COc1ccc2c(c1)CC=C(c1c2cc(O)c(c1)O)CO InChI=1S/C17H16O4/c1-21-12-4-5-13-10(6-12)2-3-11(9-18)14-7-16(19)17(20)8-15(13)14/h3-8,18-20H,2,9H2,1H3 284.1 135025051 BXGC0033814 Aglaxiflorin C C38H44N2O10 RYEBRWASMXDOFK-RQUBQOHMSA-N COc1ccc(cc1)[C@]12Oc3cc(OC)cc(c3[C@@]([C@@H]2OC(=O)C)([C@@H]([C@H]1C(=O)N1CCC[C@H]1N=C([C@@](CC)(O)C)O)c1ccccc1)O)OC InChI=1S/C38H44N2O10/c1-7-36(3,44)35(43)39-29-14-11-19-40(29)33(42)32-30(23-12-9-8-10-13-23)37(45)31-27(48-6)20-26(47-5)21-28(31)50-38(32,34(37)49-22(2)41)24-15-17-25(46-4)18-16-24/h8-10,12-13,15-18,20-21,29-30,32,34,44-45H,7,11,14,19H2,1-6H3,(H,39,43)/t2 688.3 44583746 CHEMBL526883 BXGC0033815 (9S,10R)-9,10-Epoxy-1-heptadecene-4,6-diyne-3-one C17H22O2 WIONCQLWGYLTME-SJORKVTESA-N CCCCCCC[C@H]1O[C@H]1CC#CC#CC(=O)C=C InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3/t16-,17+/m1/s1 8-[(2S,3R)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-one 258.16 101341426 BXGC0033816 Longifolene-(V4) C15H24 KDCDEJOGNTYMEQ-UHFFFAOYSA-N CC1(C)CC=CC2(C3C1CC2(C)CC3)C InChI=1S/C15H24/c1-13(2)7-5-8-15(4)11-6-9-14(15,3)10-12(11)13/h5,8,11-12H,6-7,9-10H2,1-4H3 204.19 570529 BXGC0033817 tinyatoxin C36H38O8 WWZMXEIBZCEIFB-ACAXUWNGSA-N O=C(Cc1ccc(cc1)O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1 InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35-,36-/m1/s1 598.26 76972186 BXGC0033818 glucoevatromonoside C35H54O12 BKLVUVLBSZAKIF-DQEYRRRMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H54O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3/t17-,19-,20+,21-,22+,23-,24+,25 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]- 666.36 15137997 BXGC0033819 2,4-Bis-(4-Hydroxy-Benzyl)-3-[2-(3-Hydroxy-Phenyl)-Ethyl]-5-Methoxy-Phenol C29H28O5 DSCBUYFNNVREGM-UHFFFAOYSA-N COc1cc(O)c(c(c1Cc1ccc(cc1)O)CCc1cccc(c1)O)Cc1ccc(cc1)O InChI=1S/C29H28O5/c1-34-29-18-28(33)26(16-20-5-10-22(30)11-6-20)25(14-9-19-3-2-4-24(32)15-19)27(29)17-21-7-12-23(31)13-8-21/h2-8,10-13,15,18,30-33H,9,14,16-17H2,1H3 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol 456.19 11282492 CHEMBL182868 BXGC0033820 2-Propan-2-Ylfuro[3,2-G]Chromen-7-One C14H12O3 KVHBNBMOEQQULB-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2)cc(o1)C(C)C InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-8H,1-2H3 2-propan-2-ylfuro[3,2-g]chromen-7-one 228.08 677576 CHEMBL1586775 BXGC0033821 d-Naloxone C19H21NO4 UZHSEJADLWPNLE-PIKADFDJSA-N C=CCN1CC[C@]23[C@]4([C@@H]1Cc1c3c(O[C@@H]2C(=O)CC4)c(cc1)O)O InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m0/s1 (4S,4aR,7aS,12bR)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one 327.15 5491858 CHEMBL3249799 BXGC0033822 Alloocimene C10H16 GQVMHMFBVWSSPF-BHJHHZOLSA-N C/C=C(\C=C/C=C(C)C)/C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6-,10-5- (4Z,6Z)-2,6-dimethylocta-2,4,6-triene 136.13 5317469 BXGC0033823 n.a C30H46O5 GSEPOEIKWTXTHS-IIAYEWGUSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@]1([C@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](CC1)(C)C(=O)O)C)C)C InChI=1S/C30H46O5/c1-25-11-12-26(2,24(34)35)16-19(25)18-15-20(32)23-27(3)9-8-22(33)28(4,17-31)21(27)7-10-30(23,6)29(18,5)14-13-25/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21+,22-,23-,25+,26+,27-,28-,29+,30-/m0/s1 486.33 BXGC0033824 3,6,9-trihydroxypterocarpan C15H12O5 QMXOFBXZEKTJIK-LSDHHAIUSA-N Oc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1 (6aS,11aS)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol 272.07 129648 BXGC0033825 leonurine C14H21N3O5 WNGSUWLDMZFYNZ-UHFFFAOYSA-N COc1cc(cc(c1O)OC)C(=O)OCCCCNC(=N)N InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17) 4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate 311.15 161464 CHEMBL1290284 BXGC0033826 cardenolide B-1 C30H44O8 ZIZPCWNXFYPMNP-QMBFAAFNSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1 532.3 46872929 BXGC0033827 Pterosin G C14H18O3 LGXRGPOUGZXSEB-NSHDSACASA-N OCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)CO InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1 (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one 234.13 169739 BXGC0033828 Pulegone C10H16O NZGWDASTMWDZIW-VMIGTVKRSA-N [13CH3]C1CCC(=C([13CH3])[13CH3])C(=O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/i1+1,2+1,3+1 5-methyl-2-propan-2-ylidenecyclohexan-1-one 152.12 11665448 BXGC0033829 2'-Episilvestrol C34H38O13 GVKXFVCXBFGBCD-JRPGFILLSA-N OC[C@@H]([C@H]1CO[C@H]([C@@H](O1)Oc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H]([C@@H]([C@H]3c1ccccc1)C(=O)OC)O)c1ccc(cc1)OC)OC)O InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31+,32+,33-,34-/ methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 654.23 11467934 CHEMBL1651036 BXGC0033830 1,3-Dicyclopentylcyclopentane C15H26 VUIQTOLVCLYLAF-UHFFFAOYSA-N C1CCC(C1)C1CCC(C1)C1CCCC1 InChI=1S/C15H26/c1-2-6-12(5-1)14-9-10-15(11-14)13-7-3-4-8-13/h12-15H,1-11H2 1,3-dicyclopentylcyclopentane 206.2 138647 BXGC0033831 n.a C22H24O9 RVKRJABUQLMQNO-ZPYNXLLVSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@H]1c2cc(C)cc(c2C(=O)c2c1ccc(c2OC)O)O InChI=1S/C22H24O9/c1-8-5-10-14(22-20(29)19(28)17(26)13(7-23)31-22)9-3-4-11(24)21(30-2)16(9)18(27)15(10)12(25)6-8/h3-6,13-14,17,19-20,22-26,28-29H,7H2,1-2H3/t13-,14+,17-,19+,20-,22-/m1/s1 432.14 BXGC0033832 Antimycin A2a C27H38N2O9 KHLDVDGEVBRYTL-JABWOZRQSA-N CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)C(C)C)C)N=C(c1cccc(c1O)N=CO)O InChI=1S/C27H38N2O9/c1-6-7-8-9-11-19-23(38-25(33)15(2)3)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32)/t16-,17+,19-,21+,23+/m1/s1 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate 534.26 447434 AY1 CHEMBL4287406 BXGC0033833 Fenchol C10H18O IAIHUHQCLTYTSF-SHTILUHOSA-N OC1[C@@]2(C)CC[C@@H](C1(C)C)C2 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8?,10+/m1/s1 (1R,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 10997256 BXGC0033834 gamma-Terpinyl acetate C12H20O2 ZKKBZSOYCMSYRW-UHFFFAOYSA-N CC(=O)OC1(C)CCC(=C(C)C)CC1 InChI=1S/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3 (1-methyl-4-propan-2-ylidenecyclohexyl) acetate 196.15 82480 BXGC0033835 taxumairol U C30H44O13 SHGLCPCJPHZRMS-CSVVPJOYSA-N CC(=O)OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](O)[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)O)C)OC(=O)C)C(O)(C)C)C)OC(=O)C InChI=1S/C30H44O13/c1-13-21(41-16(4)33)11-30(28(7,8)38)23(13)25(36)27(43-18(6)35)29(9)22(42-17(5)34)10-20(40-15(3)32)19(12-39-14(2)31)24(29)26(30)37/h19-22,24-27,36-38H,10-12H2,1-9H3/t19-,20+,21+,22+,24+,25-,26+,27+,29-,30+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8-tetraacetyloxy-4,10-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate 612.28 11124920 CHEMBL475677 BXGC0033836 Dendroside D C27H44O14 LRLWNFCOLQJNHA-KNCJFJOOSA-N OC[C@H]1O[C@@H](OC[C@]2(O)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)[C@]3(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H44O14/c1-10-3-4-11-15(10)16-12(26(16,2)25(36)41-24-22(35)20(33)18(31)14(8-29)40-24)5-6-27(11,37)9-38-23-21(34)19(32)17(30)13(7-28)39-23/h10-24,28-35,37H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24+,26-,27-/m1/s1 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1,7-dimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-1-carboxylat 592.27 10438430 BXGC0033837 (2R)-2alpha-(3-Methoxy-4-hydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-6-methyl-3,4-dihydro-2H-1-benzopyran-3alpha,7-diol C23H28O11 MRVINNQDLUZEDB-GHWJUWFCSA-N OC[C@H]1O[C@@H](Oc2c3C[C@@H](O)[C@H](Oc3cc(c2C)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-9-13(26)7-15-11(21(9)34-23-20(30)19(29)18(28)17(8-24)33-23)6-14(27)22(32-15)10-3-4-12(25)16(5-10)31-2/h3-5,7,14,17-20,22-30H,6,8H2,1-2H3/t14-,17-,18-,19+,20-,22-,23+/m1/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 480.16 10885307 BXGC0033838 n.a C14H16O8 VFNQXFLXWICPJF-UOLJMSNASA-N OC[C@H]([C@](C(=O)O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C)O InChI=1S/C14H16O8/c1-14(13(20)21,11(18)7-15)22-12(19)5-3-8-2-4-9(16)10(17)6-8/h2-6,11,15-18H,7H2,1H3,(H,20,21)/b5-3+/t11-,14-/m1/s1 312.08 133554289 BXGC0033839 n.a C48H93NO10 QZNIVVAKPLIDJX-IBVWZRLASA-N CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@@H]([C@@H]([C@@H](CCC/C=C\CCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,39-46,48,50-56H,3-26,28,30-38H2,1-2H3,(H,49,57)/b29-27-/ 843.68 BXGC0033840 eurycomanone C20H24O9 UCUWZJWAQQRCOR-OKNZMGBLSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@](O)(OC4)[C@@H](C3=C)O)O)O)C)O InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1 408.14 13936691 BXGC0033841 Physalin J C28H30O10 VSLWNSSUMFSGFF-LRODIAEASA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@]14C(=O)C3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@@H]3O[C@@]43[C@]2(C)C(=O)C=CC4)O1)C InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16-,17+,18?,22+,23-,24-,25+,26-,27-,28-/m0/s1 526.18 44426449 50437347 CHEMBL387781 BXGC0033842 deoxysappanone B C16H14O5 KCUXSQJYIWEGRG-UHFFFAOYSA-N Oc1ccc2c(c1)OCC(C2=O)Cc1ccc(c(c1)O)O InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2 3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-2,3-dihydrochromen-4-one 286.08 15703606 BXGC0033843 n.a C15H20O3 FBMORZZOJSDNRQ-CQDKDKBSSA-N C=C1CCC[C@@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14-,15-/m0/s1 (4aS,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one 248.14 BXGC0033844 przewalskin A C23H30O6 JBKKPDPDDVIENY-FPQOSCNCSA-N O[C@H]1[C@@H]2O[C@H]([C@]3([C@@H]1C(C)(C)CCC3)c1c2cc(C(C)C)c(c(c1=O)C(=O)C)O)O InChI=1S/C23H30O6/c1-10(2)12-9-13-15(17(26)14(11(3)24)16(12)25)23-8-6-7-22(4,5)20(23)18(27)19(13)29-21(23)28/h9-10,18-21,25,27-28H,6-8H2,1-5H3/t18-,19+,20-,21+,23-/m0/s1 402.2 16090911 BXGC0033845 isomallotochromene C24H26O8 QUKRUZLNSQPNGI-UHFFFAOYSA-N COc1c(Cc2c3OC(C)(C)C=Cc3c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C InChI=1S/C24H26O8/c1-10-18(27)16(11(2)25)20(29)14(22(10)31-6)9-15-21(30)17(12(3)26)19(28)13-7-8-24(4,5)32-23(13)15/h7-8,27-30H,9H2,1-6H3 1-[3-[(6-acetyl-5,7-dihydroxy-2,2-dimethylchromen-8-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone 442.16 10433453 CHEMBL484248 BXGC0033846 n.a C14H18O3 QQPCNRKHGFIVLH-TVQRCGJNSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@H]2O)C InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13+/m0/s1 (2S,3R)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one 234.13 46850078 BXGC0033847 n.a C28H48O CVKKPKCOUHNQJD-CCWJLAOZSA-N OCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@@H]1[C@@H](CC2)C(=C)C)C)C(C)C InChI=1S/C28H48O/c1-18(2)21-9-8-20-12-14-27(6)23(25(20)21)10-11-24-26(5,16-17-29)22(19(3)4)13-15-28(24,27)7/h19-25,29H,1,8-17H2,2-7H3/t20-,21+,22+,23-,24-,25-,26+,27-,28-/m1/s1 400.37 BXGC0033848 n.a C32H46O8 XTAYQHJPUIYXPS-SQEQOFJESA-N OC(=O)CCCCCCC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C32H46O8/c1-29-15-11-22(40-28(36)8-6-4-3-5-7-26(33)34)19-31(29,37)17-13-25-24(29)12-16-30(2)23(14-18-32(25,30)38)21-9-10-27(35)39-20-21/h9-10,20,22-25,37-38H,3-8,11-19H2,1-2H3,(H,33,34)/t22-,23+,24-,25-,29+,30+,31-,32-/m0/s1 558.32 BXGC0033849 n.a C16H26O15 HWSYERBSSANCGY-FSACIGARSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H](C(=O)O)CC(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O15/c17-2-5-8(20)10(22)12(24)15(30-5)28-3-6-9(21)11(23)13(25)16(31-6)29-4(14(26)27)1-7(18)19/h4-6,8-13,15-17,20-25H,1-3H2,(H,18,19)(H,26,27)/t4-,5+,6+,8+,9+,10-,11-,12+,13+,15+,16+/m0/s1 (2S)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanedioic acid 458.13 60201699 BXGC0033850 n.a C68H48O44 YSLFLCIPPPJEHH-BKDDTBHCSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]5O[C@@H]([C@H](OC(=O)c6c(Oc(c4)c(c3O)O)c(O)c(c(c6)O)O)[C@H]([C@@H]5OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O InChI=1S/C68H48O44/c69-21-1-13(2-22(70)37(21)77)59(91)109-55-53-32-12-102-62(94)17-9-29(43(83)47(87)35(17)34-16(63(95)107-53)6-26(74)40(80)46(34)86)103-51-19(7-27(75)41(81)49(51)89)65(97)112-58-56(110-60(92)14-3-23(71)38(78)24(72)4-14)54-31(105-68(58)100) 1568.15 16135666 BXGC0033851 n.a C19H11NO6 AKCPDBGRLKSGAI-UHFFFAOYSA-N O=c1n(C)c2cc3cc4OCOc4cc3c3c2c(c1=O)cc1c3OCO1 InChI=1S/C19H11NO6/c1-20-11-2-8-3-12-13(24-6-23-12)4-9(8)16-15(11)10(17(21)19(20)22)5-14-18(16)26-7-25-14/h2-5H,6-7H2,1H3 349.06 BXGC0033852 Gorgiacerodiol C21H24O7 IFMBCRRGRMZJDX-ZMKKGPNFSA-N COC(=O)c1cc2oc1C[C@H](C(=C)C)[C@@H](O)[C@H](C1=C[C@H]([C@H]2C(=C)C)OC1=O)O InChI=1S/C21H24O7/c1-9(2)11-6-14-12(20(24)26-5)7-15(27-14)17(10(3)4)16-8-13(21(25)28-16)19(23)18(11)22/h7-8,11,16-19,22-23H,1,3,6H2,2,4-5H3/t11-,16-,17+,18-,19+/m1/s1 388.15 387976 CHEMBL1976311 BXGC0033853 n.a C21H20O12 XENHPQQLDPAYIJ-YLCUBWEDSA-O OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21+/m0/s1 466.11 BXGC0033854 Glucose C6H12O6 GZCGUPFRVQAUEE-SLPGGIOYSA-N OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 180.06 107526 GLO CHEMBL448805 BXGC0033855 n.a C22H24O6 NBDITDYZVYHVMT-INIZCTEOSA-N COc1c2c(OC[C@H](C2=O)c2ccc(cc2O)O)cc(c1CC=C(C)C)OC InChI=1S/C22H24O6/c1-12(2)5-7-15-18(26-3)10-19-20(22(15)27-4)21(25)16(11-28-19)14-8-6-13(23)9-17(14)24/h5-6,8-10,16,23-24H,7,11H2,1-4H3/t16-/m0/s1 384.16 BXGC0033856 n.a C41H26O25 OUNHKQBQJSGXFP-DETWZLIYSA-N O=C1O[C@@H]2OC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(C)c(O)c(c4c1c4C(=O)O[C@@H]2[C@@H](O)c4c(c(c1O)O)O)O)cc(c(c3O)O)O)O)O InChI=1S/C41H26O25/c1-5-12-13-6(2-9(42)22(46)25(13)49)37(58)65-41-35(64-36(57)7-3-10(43)23(47)26(50)14(7)15-8(38(59)66-41)4-11(44)24(48)27(15)51)34-33-31(55)20-19(40(61)62-33)17(29(53)32(56)30(20)54)16(28(52)21(5)45)18(12)39(60)63-34/h2-4,31,33-35,41-56H, 918.08 BXGC0033857 (3S)-3beta-Benzyl-4alpha-methyl-5-(hydroxymethyl)-7alpha,7abeta-[(1E,4S,6R,7E,9R)-4,6-dimethyl-5-oxo-6-hydroxy-9-acetoxy-1,7-nonadiene-1,9-diyl]-2,3,3abeta,4,7,7a-hexahydro-1H-isoindole-1-one C30H37NO6 XTNPATOXKYCHLM-FNXBMICLSA-N OCC1=C[C@@H]2/C=C/C[C@H](C)C(=O)[C@](/C=C/[C@H]([C@]32[C@@H]([C@@H]1C)[C@H](Cc1ccccc1)N=C3O)OC(=O)C)(C)O InChI=1S/C30H37NO6/c1-18-9-8-12-23-16-22(17-32)19(2)26-24(15-21-10-6-5-7-11-21)31-28(35)30(23,26)25(37-20(3)33)13-14-29(4,36)27(18)34/h5-8,10-14,16,18-19,23-26,32,36H,9,15,17H2,1-4H3,(H,31,35)/b12-8+,14-13+/t18-,19+,23-,24-,25+,26-,29+,30+/m0/s1 507.26 102258993 BXGC0033858 Dehydroagastol C21H26O4 YAYJIXJFUFMWFD-YVIXPCJUSA-N COc1c(O)c2c(c(c1C(=C)C)O)C(=O)CC1[C@]2(C)CC[C@@H](C1=C)C InChI=1S/C21H26O4/c1-10(2)15-18(23)16-14(22)9-13-12(4)11(3)7-8-21(13,5)17(16)19(24)20(15)25-6/h11,13,23-24H,1,4,7-9H2,2-3,5-6H3/t11-,13?,21-/m0/s1 (2S,4aS)-5,8-dihydroxy-6-methoxy-2,4a-dimethyl-1-methylidene-7-prop-1-en-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 342.18 5316431 BXGC0033859 [Sulfuric acid 6alpha-hydroxy-20-oxo-5alpha-pregna-9(11)-ene-3beta-yl]anion C21H32O6S VIMVNHIAMPYCJK-VYXAABIESA-M O[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC=C2[C@@]2([C@@H]1C[C@H](CC2)OS(=O)(=O)[O-])C)C(=O)C InChI=1S/C21H32O6S/c1-12(22)15-4-5-16-14-11-19(23)18-10-13(27-28(24,25)26)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,13-16,18-19,23H,4-6,8-11H2,1-3H3,(H,24,25,26)/p-1/t13-,14-,15+,16-,18+,19-,20+,21+/m0/s1 [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate 411.18 21577971 BXGC0033860 dolabeserpenoic acid A C20H30O2 YQRHFPSCUBKRIZ-XXGZKNCUSA-N C/C/1=C/C[C@]2(C)CC=C([C@H]2CC/C(=C\CC1)/C(=O)O)C(C)C InChI=1S/C20H30O2/c1-14(2)17-11-13-20(4)12-10-15(3)6-5-7-16(19(21)22)8-9-18(17)20/h7,10-11,14,18H,5-6,8-9,12-13H2,1-4H3,(H,21,22)/b15-10-,16-7+/t18-,20-/m1/s1 (3aR,5Z,9E,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid 302.22 101229719 BXGC0033861 n.a C27H32O14 VMXSTASPQYHBRM-DUPSIITKSA-N COc1ccc(cc1)[C@H]1Oc2cc(ccc2C(=O)[C@@H]1O)O[C@H]1O[C@@H](CO[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O14/c1-36-12-4-2-11(3-5-12)25-22(33)18(29)14-7-6-13(8-16(14)40-25)39-27-24(35)21(32)20(31)17(41-27)10-38-26-23(34)19(30)15(28)9-37-26/h2-8,15,17,19-28,30-35H,9-10H2,1H3/t15-,17-,19+,20-,21+,22-,23-,24-,25+,26+,27-/m0/s1 580.18 BXGC0033862 Akuammigine C21H24N2O3 GRTOGORTSDXSFK-BMYCAMMWSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1 352.18 1268096 50030622 CHEMBL122404 BXGC0033863 Parisyunnanoside A C50H82O23 CQNNQPUOZZFKAB-VAOSOQNMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O InChI=1S/C50H82O23/c1-20(19-65-43-38(60)36(58)33(55)28(16-51)68-43)8-13-49(63)22(3)50(64)31(73-49)15-27-25-7-6-23-14-24(9-11-47(23,4)26(25)10-12-48(27,50)5)67-46-42(72-44-39(61)35(57)32(54)21(2)66-44)40(62)41(30(18-53)70-46)71-45-37(59)34(56)29(17-52)69-4 1050.52 70693124 CHEMBL2071192 BXGC0033864 (2R,26R)-2,26-Dihydroxy-28-(alpha-D-glucopyranosyloxy)octacosane-4-one C34H66O9 PATADSNGNXIWLE-JWKKMKLASA-N OC[C@H]1O[C@H](OCC[C@@H](CCCCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-28,30-37,39-41H,2-26H2,1H3/t27-,28-,30-,31-,32+,33-,34+/m1/s1 (2R,26R)-2,26-dihydroxy-28-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-4-one 618.47 102318049 BXGC0033865 6-Methyl-1,3-dioxolo[4,5-g]isoquinolin-6-ium C11H10NO2 ZXYANCMKJJXEBH-UHFFFAOYSA-N C[n+]1ccc2c(c1)cc1c(c2)OCO1 InChI=1S/C11H10NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h2-6H,7H2,1H3/q+1 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium 188.07 2753983 BXGC0033866 n.a C40H56O3 OFNSUWBAQRCHAV-SYLSRLDISA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C/[C@@]12O[C@@]2(C)C[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@@H](CC1(C)C)O)\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23-,29-15+,30-16+,31-19+,32-20+/t34-,35+ 584.42 BXGC0033867 5-hydroxybowdichione C16H10O7 XTAGXYXCZYACHC-UHFFFAOYSA-N COC1=CC(=O)C(=CC1=O)c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C16H10O7/c1-22-13-5-10(18)8(4-11(13)19)9-6-23-14-3-7(17)2-12(20)15(14)16(9)21/h2-6,17,20H,1H3 2-(5,7-dihydroxy-4-oxochromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione 314.04 5491730 CHEMBL478972 BXGC0033868 Hellebrigenin 3-acetate C26H34O7 VIOBLZMEZRNYRR-UHFFFAOYSA-N O=CC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1c1ccc(=O)oc1)C)OC(=O)C InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3 [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 458.23 632395 BXGC0033869 (-)-Isolariciresinol-2a-O-beta-D-xylopyranoside C25H32O10 TXSJJCSJHIDTDE-RMSFYCCPSA-N OCC1Cc2cc(OC)c(cc2C([C@@H]1CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O InChI=1S/C25H32O10/c1-32-20-6-12(3-4-17(20)27)22-15-8-18(28)21(33-2)7-13(15)5-14(9-26)16(22)10-34-25-24(31)23(30)19(29)11-35-25/h3-4,6-8,14,16,19,22-31H,5,9-11H2,1-2H3/t14?,16-,19-,22?,23+,24-,25-/m1/s1 (2R,3R,4S,5R)-2-[[(2S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol 492.2 11968635 BXGC0033870 Plantagineoside C C25H32O11 KNGLPVKCHBEQMT-AHVKKWOPSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](CCc3ccc(c(c3)O)O)O[C@@H](C2)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O11/c26-11-21-22(31)23(32)24(33)25(36-21)35-15-9-14(4-1-12-2-5-16(27)18(29)7-12)34-20(10-15)13-3-6-17(28)19(30)8-13/h2-3,5-8,14-15,20-33H,1,4,9-11H2/t14-,15+,20-,21+,22+,23-,24+,25+/m0/s1 (2R,3R,4S,5S,6R)-2-[(2S,4R,6S)-2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 508.19 71455005 50394344 CHEMBL2159607 BXGC0033871 n.a C20H24O5 MRMTYUUOUCTELG-YXZRRFTQSA-N CC(=CC(=O)O[C@H]1[C@H]2[C@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)C2=C)C InChI=1S/C20H24O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-8,11,13-14,17-18H,4,9H2,1-3,5H3/t11-,13+,14+,17-,18+,20+/m1/s1 344.16 BXGC0033872 n.a C21H22O8 WMZBYVNQADXHMK-RQXATKFSSA-N OC[C@H]1O[C@H](Oc2cc(OC)c3c(c2)ccc2c3ccc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O8/c1-27-15-8-13(28-21-20(26)19(25)18(24)16(9-22)29-21)7-11-3-2-10-6-12(23)4-5-14(10)17(11)15/h2-8,16,18-26H,9H2,1H3/t16-,18-,19+,20-,21+/m1/s1 402.13 BXGC0033873 Ethyl trans-2-decenoate C12H22O2 GNJARWZWODMTDR-ZHACJKMWSA-N CCCCCCC/C=C/C(=O)OCC InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-9H2,1-2H3/b11-10+ ethyl (E)-dec-2-enoate 198.16 5463904 BXGC0033874 S-Japonine C19H28O3S HDHDUJDLKYTRAS-ARZWYJGESA-N CS/C=C\C(=O)OC1C[C@H](C)[C@@]2([C@H](C1)CC(=O)C(=C(C)C)C2)C InChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-7-23-5/h6-7,13-15H,8-11H2,1-5H3/b7-6-/t13-,14+,15?,19+/m0/s1 [(4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate 336.18 5318694 BXGC0033875 n.a C39H62O15 JGRMTYSKXOUKDG-BZORYILUSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@H]4[C@H]([C@]3(C[C@@H]2O)C)CC(=O)[C@]2([C@@H]4C[C@@H]3[C@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H62O15/c1-16-7-8-39(49-15-16)17(2)28-24(54-39)10-21-19-6-5-18-9-23(22(42)12-37(18,3)20(19)11-27(43)38(21,28)4)50-36-34(32(47)30(45)26(14-41)52-36)53-35-33(48)31(46)29(44)25(13-40)51-35/h16-26,28-36,40-42,44-48H,5-15H2,1-4H3/t16-,17+,18-,19+,20 770.41 BXGC0033876 beta-Costal C15H22O QTCANKDTWWSCMR-QLFBSQMISA-N O=CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)CCC2)C InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h10,13-14H,1-2,4-9H2,3H3/t13-,14+,15-/m1/s1 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal 218.17 14262762 BXGC0033877 11,14-Eicosadienoic acid, methyl ester C21H38O2 GWJCFAOQCNNFAM-ZDVGBALWSA-N CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7+,11-10+ methyl (11E,14E)-icosa-11,14-dienoate 322.29 5365566 BXGC0033878 n.a C27H42O13 OTVVDTZVAXPEMI-DEDXPKGASA-N C/C=C\1/[C@@H](OC=C([C@H]1CC(=O)O[C@H]1C[C@H]([C@@H]([C@H]1C)CO)[C@@H](CO)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H42O13/c1-5-14-16(7-21(31)38-19-6-15(12(2)8-28)17(9-29)13(19)3)18(25(35)36-4)11-37-26(14)40-27-24(34)23(33)22(32)20(10-30)39-27/h5,11-13,15-17,19-20,22-24,26-30,32-34H,6-10H2,1-4H3/b14-5+/t12-,13-,15+,16+,17-,19+,20-,22-,23+,24-,26+,27+/m1/s1 574.26 BXGC0033879 Amentoflavone C30H18O10 IDXPHFRRYHNPFG-UHFFFAOYSA-N Oc1ccc(c(c1)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C30H18O10/c31-14-3-1-13(2-4-14)24-11-23(38)29-21(36)10-20(35)27(30(29)40-24)18-7-15(32)5-6-17(18)25-12-22(37)28-19(34)8-16(33)9-26(28)39-25/h1-12,31-36H 8-[2-(5,7-dihydroxy-4-oxochromen-2-yl)-5-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 538.09 11958336 CHEMBL271347 BXGC0033880 n.a C34H46O9 MJBVHNXBYFMUNE-GDJGQKLVSA-N CC(=O)O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C=C(C(=O)C2(C)C)O)C)C InChI=1S/C34H46O9/c1-18(35)42-23-16-31(7)24-12-11-20-21(15-22(37)28(40)30(20,5)6)33(24,9)26(39)17-32(31,8)27(23)34(10,41)25(38)13-14-29(3,4)43-19(2)36/h11,13-15,21,23-24,27,37,41H,12,16-17H2,1-10H3/b14-13+/t21-,23-,24+,27+,31+,32-,33+,34+/m1/s1 598.31 BXGC0033881 n.a C7H13NO2 SZGXZOVMAQJBDE-BNHYGAARSA-N O[C@H]1CC[C@@H]2N[C@@H]1C[C@H]2O InChI=1S/C7H13NO2/c9-6-2-1-4-7(10)3-5(6)8-4/h4-10H,1-3H2/t4-,5+,6-,7+/m0/s1 143.09 BXGC0033882 ATRATOGLAUCOSIDE B C42H62O16 GFGOAZVLUCHIET-RCNJCETOSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CC=C3C(=O)O[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1 822.4 44584777 BXGC0033883 prostratin C22H30O6 BOJKFRKNLSCGHY-OYHJNGIOSA-N OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H](C2(C2[C@@](C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16?,17-,20-,21+,22?/m1/s1 390.2 44302701 BXGC0033884 CIBOTIUMBAROSIDE B C22H30O13 FETGVTKHZTUDCC-ZIYLAOJSSA-N OC[C@H]1O[C@@H](OC[C@@]2(O)C[C@H](O[C@H]2OC)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C22H30O13/c1-30-16-8-22(29,21(31-2)35-16)10-32-20-18(28)17(27)19(14(9-23)33-20)34-15(26)6-4-11-3-5-12(24)13(25)7-11/h3-7,14,16-21,23-25,27-29H,8-10H2,1-2H3/b6-4+/t14-,16+,17-,18-,19-,20-,21-,22+/m1/s1 [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(2R,3S,5S)-3-hydroxy-2,5-dimethoxyoxolan-3-yl]methoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 502.17 44481790 CHEMBL1078424 BXGC0033885 Plumbagic acid C11H12O5 SGNALGPYOOQHOT-UHFFFAOYSA-N OC(=O)CC(C(=O)c1cccc(c1O)O)C InChI=1S/C11H12O5/c1-6(5-9(13)14)10(15)7-3-2-4-8(12)11(7)16/h2-4,6,12,16H,5H2,1H3,(H,13,14) 4-(2,3-dihydroxyphenyl)-3-methyl-4-oxobutanoic acid 224.07 586465 BXGC0033886 n.a C20H24O6 OGFXBIXJCWAUCH-RCDCFZSISA-N OC[C@H]1Cc2cc(OC)c(cc2[C@@H]([C@@H]1CO)c1ccc(c(c1)OC)O)O InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20+/m1/s1 (6S,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol 360.16 BXGC0033887 indican, plant C14H17NO6 XVARCVCWNFACQC-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol 295.11 441564 CHEMBL2063300 BXGC0033888 n.a C28H35NO13 PBSWZDXYMMYYEU-VYNQEGOFSA-N CC[C@@H]([C@H]([n+]1cc(/C=C/[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1)C(=O)O)C(=O)[O-])C InChI=1S/C28H35NO13/c1-4-13(3)20(26(38)39)29-9-14(8-15(10-29)24(34)35)6-7-17-16(5-2)27(40-12-18(17)25(36)37)42-28-23(33)22(32)21(31)19(11-30)41-28/h5-10,12-13,16-17,19-23,27-28,30-33H,2,4,11H2,1,3H3,(H2-,34,35,36,37,38,39)/b7-6+/t13-,16+,17-,19+,20-,21+,2 (2S,3R,4S)-4-[(E)-2-[5-carboxy-1-[(1S,2S)-1-carboxy-2-methylbutyl]pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 593.21 76317186 CHEMBL3092668 BXGC0033889 Holonamine C21H27NO2 IRJULQGCGHNQDS-FVBIZVIFSA-N O=C1C=C[C@]2(C(=C1)CCC1C2C(O)CC23C1CCC3C(N=C2)C)C InChI=1S/C21H27NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,11-12,15-19,24H,3-6,10H2,1-2H3/t12?,15?,16?,17?,18?,19?,20-,21?/m0/s1 325.2 5318078 BXGC0033890 n.a C30H30O5 LUXDHEOYGQPBDS-UHFFFAOYSA-N COc1cccc(c1)CCc1c(Cc2ccc(cc2)O)c(O)cc(c1Cc1ccc(cc1)O)OC InChI=1S/C30H30O5/c1-34-25-5-3-4-20(16-25)10-15-26-27(17-21-6-11-23(31)12-7-21)29(33)19-30(35-2)28(26)18-22-8-13-24(32)14-9-22/h3-9,11-14,16,19,31-33H,10,15,17-18H2,1-2H3 2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[2-(3-methoxyphenyl)ethyl]phenol 470.21 87579315 CHEMBL3925229 BXGC0033891 (+)-12-O-methyltricordatine C35H34N2O5 DMJTVGRMFGITRL-SVBPBHIXSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)O InChI=1S/C35H34N2O5/c1-36-12-10-22-18-31-32-19-25(22)26(36)15-21-6-9-29(39-3)30(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)17-28(38)34(41-31)35(33)42-32/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1 562.25 10257281 CHEMBL505269 BXGC0033892 n.a C24H30O8 FMNRNKYPJCPOQN-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)CC)O)(C)C)O)(C)C InChI=1S/C24H30O8/c1-7-9-14(26)16-18(28)12(20(30)24(5,6)22(16)32)10-11-17(27)15(13(25)8-2)21(31)23(3,4)19(11)29/h29-32H,7-10H2,1-6H3 446.19 CHEMBL3706853 BXGC0033893 n.a C15H22O IIRSXUDXJJMDJP-SEBNEYGDSA-N O=C[C@@]1(C)[C@H]2C[C@@]3([C@@H]1CC[C@H]3C)CC=C2C InChI=1S/C15H22O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,9,11-13H,4-5,7-8H2,1-3H3/t11-,12+,13-,14+,15+/m1/s1 218.17 BXGC0033894 arginine C6H15N5O ULEBESPCVWBNIF-BYPYZUCNSA-P NC(=N)NCCC[C@@H](C(=[NH2+])O)[NH3+] InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+2/t4-/m0/s1 [(4S)-5-amino-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium 175.14 6995104 BXGC0033895 n.a C35H50O3 ZDSLWUSUAIVAMQ-KPMCXPJVSA-N CC(=O)CC[C@H](c1cc(ccc1O)C[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C)C(C)C InChI=1S/C35H50O3/c1-21(2)26(12-10-23(5)36)29-17-24(11-13-31(29)37)16-25-18-33-34(6,7)14-9-15-35(33,8)30-20-32(38)27(22(3)4)19-28(25)30/h11,13,17,19-22,25-26,33,37-38H,9-10,12,14-16,18H2,1-8H3/t25-,26+,33+,35-/m1/s1 518.38 BXGC0033896 n.a C28H34O15 PQXNUIPEXANACD-MNRNDMLDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C)Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H34O15/c1-10-21(33)24(36)26(43-27-25(37)23(35)22(34)19(9-29)42-27)28(39-10)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17+,19-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1 610.19 BXGC0033897 n.a C30H36O14 SMLRKPPCBXFZQW-JNMJVINGSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O[C@@H]1O[C@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H36O14/c1-13-23(35)22-17(31)9-18(15-5-7-16(40-4)8-6-15)42-28(22)14(2)27(13)44-29-26(38)25(37)24(36)19(43-29)12-41-21(34)11-30(3,39)10-20(32)33/h5-8,18-19,24-26,29,35-39H,9-12H2,1-4H3,(H,32,33)/t18-,19+,24+,25-,26+,29-,30-/m0/s1 620.21 BXGC0033898 sec-Butyl Disulfide C8H18S2 QTWKINKGAHTPFJ-UHFFFAOYSA-N CCC(SSC(CC)C)C InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3 178.08 94314 CHEMBL3189103 BXGC0033899 sugikurojin D C23H34O5 UHPGCRALOJCSQJ-SPAWWWTRSA-N COc1c(cc2c(c1O)[C@@]1(C)CCCC([C@@H]1[C@H]([C@@H]2O)OC(=O)C)(C)C)C(C)C InChI=1S/C23H34O5/c1-12(2)14-11-15-16(18(26)19(14)27-7)23(6)10-8-9-22(4,5)21(23)20(17(15)25)28-13(3)24/h11-12,17,20-21,25-26H,8-10H2,1-7H3/t17-,20+,21+,23-/m1/s1 [(4bS,8aS,9R,10R)-4,10-dihydroxy-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate 390.24 11661100 BXGC0033900 plumieride C21H26O12 AOPMSFXOYJXDNJ-IRFSQMTFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1 methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 470.14 72319 CHEMBL464470 BXGC0033901 Pedaliin-6''-Acetate C24H24O13 FCWFMVZRISJKEB-NZXWXYQFSA-N COc1cc2oc(cc(=O)c2c(c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C24H24O13/c1-9(25)34-8-17-19(29)21(31)22(32)24(36-17)37-23-16(33-2)7-15-18(20(23)30)13(28)6-14(35-15)10-3-4-11(26)12(27)5-10/h3-7,17,19,21-22,24,26-27,29-32H,8H2,1-2H3/t17-,19-,21+,22-,24+/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 520.12 52946742 CHEMBL1272142 BXGC0033902 n.a C26H30O13 FTVKHUHJWDMWIR-TYMSHOABSA-N OC[C@@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19-,20-,21+,22+,23-,24+,25+,26+/m0/s1 550.17 BXGC0033903 khasianine C39H63NO11 KRQDMAXNTWLTDZ-HCTICQNOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26 721.44 21573759 CHEMBL446743 BXGC0033904 n.a C84H64O18 MUZTXZUKWKVMNR-ZTLMZKSTSA-N Oc1ccc(cc1)[C@H](c1c(O)c2[C@@H](c3cc(O)cc(c3)O)[C@@H]([C@@H]3c2c2c1O[C@@H]([C@H]2c1cc(O)cc(c1[C@@H]3c1ccc(cc1)O)O)c1ccc(cc1)O)c1ccc(cc1)O)[C@@H]1c2cc(O)cc(c2[C@@H]([C@H]2c3c1c(O)cc(c3[C@@H]([C@H]2c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O)O InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)62-67(42-25-50(91)29-51(92)26-42)73-60(99)35-61(100)74-71(56-31-54(95)33-58(97)69(56)64(75(62)77(73)74)38-5-17-46(87)18-6-38)66(40-9-21-48(89)22-10-40)81-82(101)79-68(43-27-52(93)30-53(94)28-43)63(37-3-15-45(86)16 1360.41 16149368 BXGC0033905 Shoreic acid C30H50O4 ZKBGKWZSOPPDSD-INPVNEGFSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C(=C)C InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1 474.37 12315515 CHEMBL479139 BXGC0033906 Dictamnoside H C21H36O8 KQYUGTYAOSWTGY-VTPSFKIGSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3(C2C(=C)CC[C@@H]3O)C)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12-,13+,14?,15-,16+,17-,18-,19+,21-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1S,2R,4aS,5S)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 416.24 10070519 BXGC0033907 4-acetylbenzoic acid C9H8O3 QBHDSQZASIBAAI-UHFFFAOYSA-N CC(=O)c1ccc(cc1)C(=O)O InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) 4-acetylbenzoic acid 164.05 11470 CHEMBL130010 BXGC0033908 13'-Bromo-tiliacorinine C36H35BrN2O5 FWGCIVBZBPEQOD-NSOVKSMOSA-N COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(O)c(c1)Br)C)C InChI=1S/C36H35BrN2O5/c1-38-9-7-21-16-30-31-18-23(21)27(38)15-20-12-25(34(40)26(37)13-20)24-11-19(5-6-29(24)41-3)14-28-33-22(8-10-39(28)2)17-32(42-4)35(43-30)36(33)44-31/h5-6,11-13,16-18,27-28,40H,7-10,14-15H2,1-4H3/t27-,28-/m0/s1 654.17 57404336 CHEMBL2017492 BXGC0033909 Genkwadaphnin C34H36O10 RWZIZQFWAANZRA-KUTWFHBRSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OCO[C@@]3(C(=C)C)[C@@H]([C@H]([C@@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)Oc1ccccc1)C)OC(=O)c1ccccc1 InChI=1S/C34H36O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-15,20,23-24,26-28,30,35,38-39H,1,16-17H2,2-4H3/t20-,23-,24+,26-,27+,28-,30-,31+,32-,33+, 604.23 46886776 CHEMBL1096218 BXGC0033910 Neowilforine C44H51NO16 NUIWIFSXKJCQOO-BPUDJEHESA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)C3[C@H](C42CC(C(C([C@H]1OC(=O)C)OC(=O)C)C4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)C InChI=1S/C44H51NO16/c1-22-16-17-31-30(15-12-18-45-31)41(53)55-20-42(8)19-43-23(2)33(60-39(22)51)35(61-40(52)29-13-10-9-11-14-29)38(59-28(7)50)44(43,21-54-24(3)46)37(58-27(6)49)34(56-25(4)47)32(42)36(43)57-26(5)48/h9-15,18,22-23,32-38H,16-17,19-21H2,1-8H3/ 849.32 24883722 BXGC0033911 vincorine C22H28N2O3 LEWDAIUYDSBFND-PQXUHRRKSA-N COC(=O)[C@@H]1[C@H]2CCC34[C@@]1(CCN3C/C/2=C\C)c1cc(OC)ccc1N4C InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5+/t16-,19-,21-,22?/m0/s1 368.21 101967169 BXGC0033912 Furcatoside C C23H36O12 YYQCJTVJAARIPW-VRYXWLBUSA-N OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(O)COC(=O)C)OC(=O)CC(C)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C23H36O12/c1-11(2)6-16(26)35-21-17-14(4-5-23(17,30)10-33-12(3)25)13(8-31-21)9-32-22-20(29)19(28)18(27)15(7-24)34-22/h8,11,14-15,17-22,24,27-30H,4-7,9-10H2,1-3H3/t14-,15-,17-,18-,19-,20-,21+,22-,23+/m1/s1 [(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate 504.22 101316457 BXGC0033913 n.a C22H32O8 AMXZJSUHONLORI-KLYHVEHESA-N CC(CC(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@H](C)[C@@H](O)[C@H]1[C@H]([C@H]2OC(=O)C)C(=C)C(=O)O1)C)O)C InChI=1S/C22H32O8/c1-9(2)7-15(25)29-13-8-14(24)22(6)17(13)11(4)18(26)19-16(10(3)21(27)30-19)20(22)28-12(5)23/h9,11,13-14,16-20,24,26H,3,7-8H2,1-2,4-6H3/t11-,13-,14+,16+,17+,18+,19+,20+,22+/m0/s1 424.21 BXGC0033914 5-(3,4-Dimethoxyphenethyl)-1,2,3-Trimethoxybenzene C19H24O5 XKKZNLRWNSUNBW-UHFFFAOYSA-N COc1ccc(cc1OC)CCc1cc(OC)c(c(c1)OC)OC InChI=1S/C19H24O5/c1-20-15-9-8-13(10-16(15)21-2)6-7-14-11-17(22-3)19(24-5)18(12-14)23-4/h8-12H,6-7H2,1-5H3 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3-trimethoxybenzene 332.16 3086528 CHEMBL307158 BXGC0033915 n.a C47H72O19 KKNUBUWZXRGNFT-DNEWALMESA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C47H72O19/c1-21-41(64-36-17-31(55-7)43(23(3)60-36)66-45-40(52)39(51)38(50)32(18-48)63-45)29(49)15-34(58-21)65-42-22(2)59-35(16-30(42)54-6)61-26-12-13-46(4)25(14-26)9-10-27-28(46)11-8-24-19-56-47(5)37(24)33(20-57-47)62-44(27)53/h9,19,21-23,26-43,4 940.47 21632984 BXGC0033916 n.a C38H56Cl2N2O8 GTNWJJTZQLWLEN-ZFMUTVERSA-N CCCC[C@H]1CCCC[C@H](C)[C@@H](OC(=N)O)c2cc(O)c(c(c2)O)[C@@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)OC(=N)O)C)CCCC(Cl)Cl InChI=1S/C38H56Cl2N2O8/c1-4-5-13-24-14-8-6-11-22(2)36(50-38(42)48)27-20-30(45)34(31(46)21-27)25(16-10-17-32(39)40)15-9-7-12-23(3)35(49-37(41)47)26-18-28(43)33(24)29(44)19-26/h18-25,32,35-36,43-46H,4-17H2,1-3H3,(H2,41,47)(H2,42,48)/t22-,23-,24-,25-,35+,36+ 738.34 BXGC0033917 Homobutein C16H14O5 BWFSBUVPIAIXKJ-QHHAFSJGSA-N COc1cc(/C=C/C(=O)c2ccc(cc2O)O)ccc1O InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+ (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one 286.08 6438092 CHEMBL144686 BXGC0033918 7-Pentacosanone C25H50O ZKISAEBFBKQQID-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)CCCCCC InChI=1S/C25H50O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25(26)23-21-8-6-4-2/h3-24H2,1-2H3 pentacosan-7-one 366.39 54551687 BXGC0033919 n.a C25H26O6 BEKAYYCNIPENDS-HNNXBMFYSA-N CC(=CC[C@H](C(=C)C)Cc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1O)O)C InChI=1S/C25H26O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-23-24(25(18)30)21(29)12-22(31-23)17-8-7-16(26)10-19(17)27/h5,7-8,10-12,15,26-28,30H,3,6,9H2,1-2,4H3/t15-/m0/s1 422.17 BXGC0033920 5-isopropyl-6,6-dimethyl-hept-3-ene-2,5-diol C12H24O2 CAYHOJPWXZGMRX-BQYQJAHWSA-N CC(/C=C/C(C(C)(C)C)(C(C)C)O)O InChI=1S/C12H24O2/c1-9(2)12(14,11(4,5)6)8-7-10(3)13/h7-10,13-14H,1-6H3/b8-7+ (E)-6,6-dimethyl-5-propan-2-ylhept-3-ene-2,5-diol 200.18 5363341 BXGC0033921 Isatin C8H5NO2 JXDYKVIHCLTXOP-UHFFFAOYSA-N O=C1C(=O)Nc2c1cccc2 InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) 1H-indole-2,3-dione 147.03 7054 DB02095 ISN 11022 CHEMBL326294 BXGC0033922 Mauritine A C32H41N5O5 OGCOHPMZUTVUAD-NHFZPNTRSA-N CC([C@@H](C(=O)N1CC[C@H]2[C@H]1C(=N[C@@H](Cc1ccccc1)C(=N/C=C\c1ccc(O2)cc1)O)O)N=C([C@@H](N(C)C)C)O)C InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25-,26-,27-,28-/m0/s1 575.31 11353668 CHEMBL1927951 BXGC0033923 3'-O-methylorobol C16H12O6 ZMFBGWWGXBNJAC-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one 300.06 5319744 50114972 CHEMBL241402 BXGC0033924 Isophorone oxide C9H14O2 ROTNQFPVXVZSRL-UHFFFAOYSA-N O=C1CC(C)(C)CC2(C1O2)C InChI=1S/C9H14O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h7H,4-5H2,1-3H3 4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one 154.1 25121 BXGC0033925 n.a C7H9N5O LBEZAAAVJBINPH-UHFFFAOYSA-N COc1nc(N)c2c(n1C)ncn2 InChI=1S/C7H9N5O/c1-12-6-4(9-3-10-6)5(8)11-7(12)13-2/h3H,8H2,1-2H3 2-methoxy-3-methylpurin-6-amine 179.08 BXGC0033926 n.a C15H20O3 UHWFCSMSFIQLQN-XYWVXRDLSA-N O[C@H]1C/C(=C/[C@@H]2OC(=O)C(=C)[C@H]2C/C=C(/C1)\C)/C InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h4,8,12-14,16H,3,5-7H2,1-2H3/b9-4+,10-8+/t12-,13-,14+/m1/s1 248.14 BXGC0033927 britannilactone C15H22O4 ASZIGQFYGXSPCO-COIIJPPFSA-N OCCCC(C1=C(C)C[C@@H]2[C@H]([C@H]1O)C(=C)C(=O)O2)C InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8?,11-,13-,14+/m1/s1 (3aS,4R,7aR)-4-hydroxy-5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one 266.15 102004712 BXGC0033928 MELANOXIN C17H18O5 AHLYGBUCWDHKBC-XYZCENFISA-N COc1ccc(cc1O)[C@H]1Oc2c([C@@H]1C)cc(c(c2)OC)O InChI=1S/C17H18O5/c1-9-11-7-13(19)16(21-3)8-15(11)22-17(9)10-4-5-14(20-2)12(18)6-10/h4-9,17-19H,1-3H3/t9-,17-/m0/s1 (2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol 302.12 179443 CHEMBL1801604 BXGC0033929 perlolidine C12H8N2O BJVYARVTSUNBMW-UHFFFAOYSA-N Oc1ncnc2c1ccc1c2cccc1 InChI=1S/C12H8N2O/c15-12-10-6-5-8-3-1-2-4-9(8)11(10)13-7-14-12/h1-7H,(H,13,14,15) 1H-benzo[h]quinazolin-4-one 196.06 135465824 CHEMBL499777 BXGC0033930 2-METHYL-2-PENTENAL C6H10O IDEYZABHVQLHAF-GQCTYLIASA-N C/C(=C\CC)/C=O InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3/b6-4+ (E)-2-methylpent-2-enal 98.07 5319754 CHEMBL2270062 BXGC0033931 Cedrelanol C15H26O LHYHMMRYTDARSZ-LJISPDSOSA-N CC1=C[C@H]2[C@H](CC1)[C@](C)(O)CC[C@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15+/m0/s1 (1R,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 12302222 BXGC0033932 n.a C56H92O27 BTKYWGCMCQREJD-RKHPILSSSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4(C(=CC[C@@H]5[C@@H]4CC[C@]4([C@H]5C[C@H]5[C@@H]4[C@H](C)[C@](O5)(O)CC[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)C)C)C3)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O) InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-5 1196.58 BXGC0033933 n.a C27H44O7S IHQIOLHBRTWRPG-PSLJBPJHSA-M CC([C@H](C(=O)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])O)C)O)C InChI=1S/C27H44O7S/c1-15(2)25(30)24(29)12-16(3)19-6-7-20-18-14-23(28)22-13-17(34-35(31,32)33)8-10-27(22,5)21(18)9-11-26(19,20)4/h9,15-20,22-23,25,28,30H,6-8,10-14H2,1-5H3,(H,31,32,33)/p-1/t16-,17+,18+,19-,20+,22-,23+,25-,26-,27-/m1/s1 511.27 BXGC0033934 n.a C18H21NO9 SPSBHTOJRSLHKS-PTENTFFRSA-N OC[C@H]1O[C@@H](O[C@H](C(=C)COC(=O)c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H21NO9/c1-9(8-26-17(25)10-2-4-11(21)5-3-10)12(6-19)27-18-16(24)15(23)14(22)13(7-20)28-18/h2-5,12-16,18,20-24H,1,7-8H2/t12-,13+,14+,15-,16+,18+/m0/s1 395.12 BXGC0033935 n.a C16H22O3 OPNKSPPKQUMBSL-LHYBEJLISA-N COC(=O)/C/1=C\CC(C)(C)/C=C/C(=O)/C(=C/CC1)/C InChI=1S/C16H22O3/c1-12-6-5-7-13(15(18)19-4)8-10-16(2,3)11-9-14(12)17/h6,8-9,11H,5,7,10H2,1-4H3/b11-9+,12-6+,13-8- 262.16 BXGC0033936 n.a C25H30O4 BJIKCZAVEKVMKG-UMXIMWEHSA-N COc1ccc(cc1)C=CC(=O)C1=C(C=O)[C@@H]([C@@]2([C@@H](C1)C(C)(C)CCC2)C)C=O InChI=1S/C25H30O4/c1-24(2)12-5-13-25(3)21(16-27)20(15-26)19(14-23(24)25)22(28)11-8-17-6-9-18(29-4)10-7-17/h6-11,15-16,21,23H,5,12-14H2,1-4H3/t21-,23-,25+/m0/s1 394.21 BXGC0033937 Eurostoside C24H28O11 DQTBTFHCLVMGBP-WXUDOLSOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O11/c25-10-17-20(29)21(30)22(31)24(34-17)35-23-19-13(9-16(27)15(19)7-8-32-23)11-33-18(28)6-3-12-1-4-14(26)5-2-12/h1-9,15-17,19-27,29-31H,10-11H2/b6-3+/t15-,16+,17+,19+,20+,21-,22+,23-,24-/m0/s1 [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 492.16 20839507 CHEMBL1080020 BXGC0033938 lobeline C22H27NO2 MXYUKLILVYORSK-PWRODBHTSA-N O[C@@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1 InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m0/s1 2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone 337.2 688025 BXGC0033939 n.a C30H50O2 VJFLMYRRJUWADI-YQDKMVFHSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(C[C@H]2O)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21-,22-,23+,24-,25+,27+,28-,29-,30-/m1/s1 442.38 BXGC0033940 kansuinin B C38H42O14 JFOILMZFESGPDU-AOFCAHJOSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](O)C(=O)C([C@@H]3[C@@H]([C@@H](C(=O)[C@]2([C@H]([C@@]1(C)O)O)OC(=O)C)C)O3)(C)C InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28+,31+, 722.26 44575957 CHEMBL448506 BXGC0033941 emodin C15H10O5 RHMXXJGYXNZAPX-UHFFFAOYSA-M [O-]c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3/p-1 3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-olate 269.04 25201450 BXGC0033942 n.a C25H31NO11 QGCICTMJHHIGBT-IKYVIWCTSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C=Cc1c[n+](CC)cc(c1)C(=O)[O-])C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H31NO11/c1-4-15-16(7-6-13-8-14(22(31)32)10-26(5-2)9-13)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4,6-10,12,15-16,18-21,24-25,27-30H,1,5,11H2,2-3H3/t15-,16+,18-,19-,20+,21-,24+,25+/m1/s1 521.19 BXGC0033943 Magnococline C18H21NO3 KRFKJAVTNDLYGI-UHFFFAOYSA-N COc1ccc(cc1)CC1NCCc2c1c(O)c(cc2)OC InChI=1S/C18H21NO3/c1-21-14-6-3-12(4-7-14)11-15-17-13(9-10-19-15)5-8-16(22-2)18(17)20/h3-8,15,19-20H,9-11H2,1-2H3 7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-ol 299.15 5319195 BXGC0033944 torularhodin C40H52O2 NESPPCWGYRQEJQ-VATUXEBJSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C InChI=1S/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)/b11-10+,19-12+,20-14+,22-13+,25-15+,29-28+,31-17+,32-18+,33-21+,34-23 (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaenoic acid 564.4 5281248 CHEMBL1980160 BXGC0033945 n.a C21H30O9 COQTYWDETOOIFF-CSJRBRRYSA-N CO[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@H](O)[C@@]3([C@]4([C@@]1([C@@H](C2)OC(=O)[C@@H]4O)CO3)O)C InChI=1S/C21H30O9/c1-8-5-10(28-4)14(23)18(2)9(8)6-11-20-7-29-19(3,15(24)12(22)13(18)20)21(20,27)16(25)17(26)30-11/h5,9-16,22-25,27H,6-7H2,1-4H3/t9-,10-,11+,12+,13+,14+,15-,16-,18-,19+,20+,21+/m0/s1 426.19 BXGC0033946 n.a C52H86O23 QBUBATRUNJQRGU-JGZCDCRTSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3CC[C@@]4(C(=CC[C@@H]5[C@@H]4CC[C@@]4([C@H]5C[C@H]5[C@@H]4[C@H](C)[C@@](O5)(OC)CC[C@@H](CO[C@H]4O[C@@H](CO)[C@@H]([C@H]([C@@H]4O)O)O)C)C)C3)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C InChI=1S/C52H86O23/c1-21(19-67-46-42(63)39(60)35(56)30(17-53)71-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)70-48-44(65)40(61)37(58)32(73-48)20-68-49-45(41(62)36(57)31(18-54)72-49)74-47-43(64)38(59)34(55)23( 1078.56 BXGC0033947 3-O-trans-p-coumaroyltormentic acid C39H54O7 BZORLJPADUHVJE-QWBBESJSSA-N O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28+,29-,31- (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 634.39 14335955 CHEMBL589522 BXGC0033948 n.a C66H50O31 YRXQVOMCGFVLQJ-UVZSQPFYSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1cc(O)c(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C66H50O31/c67-26-15-33(73)47-45(16-26)92-58(21-2-4-29(69)32(72)6-21)62(96-65(90)24-11-41(81)55(87)42(82)12-24)51(47)49-35(75)19-36(76)50-52(63(97-66(91)25-13-43(83)56(88)44(84)14-25)59(95-61(49)50)22-7-37(77)53(85)38(78)8-22)48-34(74)18-30(70)27- 1338.23 BXGC0033949 Tamarixinin B C82H56O52 YPSRDTZNKOFIAJ-QHNYOMBNSA-N Oc1cc2cc(c1Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O[C@H]3[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC3)cc(c(c1O)O)O)O)O)OC(=O)c1cc(c(Oc3c(C(=O)O[C@H]4[C@H](OC2=O)O[C@@H]2COC(=O)c5cc(O)c(c(c5c5c(C(=O)O[C@H]2[C@@H]4OC(=O)c2cc(O)c(c(c2)O InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)97)71(111)129-67-65-41(15-121-75(115)21-9-31(87)49(99)55(105)43(21)45-23(77(117)127-65)11-33(89)51(101)57(45)107)123-81-69(67)131-79(119)25-13-35(91)53(103)59(109)61(25)125-63-39(95)7-20(8-40(63)96)74(114)134-8 1872.17 16131652 CHEMBL2375777 BXGC0033950 n.a C44H74O19 RLAUJYFETVMGAO-SIMOTJMGSA-N OC[C@@H]1O[C@@H](O[C@H]2C[C@@H]3CC[C@H]4[C@@H]([C@@]3(C[C@@H]2O)C)CC[C@]2([C@@H]4C[C@@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@@H](CO)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3/t18- 906.48 BXGC0033951 19-(2-furyl)nonadeca-5,7-diynoic acid C23H32O3 AZDANMRNWNLXOP-UHFFFAOYSA-N OC(=O)CCCC#CC#CCCCCCCCCCCCc1ccco1 InChI=1S/C23H32O3/c24-23(25)20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-19-17-21-26-22/h17,19,21H,1-5,7,9,11,13-16,18,20H2,(H,24,25) 19-(furan-2-yl)nonadeca-5,7-diynoic acid 356.24 11494158 CHEMBL495481 BXGC0033952 milonine C19H23NO4 OWDQPILTDJLGCN-QHRIQVFBSA-N COC1=C[C@]23CCN([C@H]([C@H]2CC1=O)Cc1c3c(O)c(cc1)OC)C InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13+,19-/m1/s1 329.16 11551643 BXGC0033953 Armenin-B C21H24O6 SSPDVRMNHFFRCE-JDEKTIPCSA-N C=CC[C@]12C[C@@H](OC)C(=O)C(=C1O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2)OC InChI=1S/C21H24O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9,12,16,18H,1,8,10-11H2,2-4H3/t12-,16-,18+,21-/m1/s1 (2S,3S,3aR,5R)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one 372.16 21580159 50242105 CHEMBL470873 BXGC0033954 cassiamin A C30H18O9 UECHIQHWRMWQKC-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)cccc1O InChI=1S/C30H18O9/c1-10-6-14-23(29(38)21-13(25(14)34)4-3-5-17(21)32)27(36)19(10)20-11(2)7-15-24(28(20)37)30(39)22-16(26(15)35)8-12(31)9-18(22)33/h3-9,31-33,36-37H,1-2H3 2-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,6,8-trihydroxy-3-methylanthracene-9,10-dione 522.1 12302507 CHEMBL460263 BXGC0033955 Deguelin C23H22O6 ORDAZKGHSNRHTD-ANYOKISRSA-N COc1cc2c(cc1OC)OCC1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19?,20-/m0/s1 394.14 15558799 BXGC0033956 n.a C46H58N4O9 JXLYSJRDGCGARV-RUFMUYJISA-P COc1cc2[N+](C)[C@H]3[C@]4(c2cc1C1(CC2CN(CCC5=C1[NH+]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1[C@@H]4[C@@]([C@@H]([C@@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9, 812.44 BXGC0033957 Sebacaldehyde C10H18O2 ZNWNWEHQFXOPGK-UHFFFAOYSA-N O=CCCCCCCCCC=O InChI=1S/C10H18O2/c11-9-7-5-3-1-2-4-6-8-10-12/h9-10H,1-8H2 decanedial 170.13 3016433 BXGC0033958 n.a C20H23NO5 ISSJWVMTALZOHY-KNBMTAEXSA-N COc1ccc2c3c1O[C@@H]1[C@]3(C=C[C@@H](C1)OC(=O)C)CCN(C2)C(=O)C InChI=1S/C20H23NO5/c1-12(22)21-9-8-20-7-6-15(25-13(2)23)10-17(20)26-19-16(24-3)5-4-14(11-21)18(19)20/h4-7,15,17H,8-11H2,1-3H3/t15-,17-,20-/m0/s1 357.16 21826143 BXGC0033959 3-ETHYLPENTANE C7H16 AORMDLNPRGXHHL-UHFFFAOYSA-N CCC(CC)CC InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3 3-ethylpentane 100.13 12048 BXGC0033960 3-Hydroxybenzo[C]Chromen-6-One C13H8O3 WXUQMTRHPNOXBV-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2cccc1 InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H 3-hydroxybenzo[c]chromen-6-one 212.05 5380406 CHEMBL1526978 BXGC0033961 Aloenin 2'-p-coumaroyl ester C28H28O12 AVKZBTISTJWNNL-MKNNQNITSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O InChI=1S/C28H28O12/c1-14-9-17(31)10-19(24(14)20-11-18(36-2)12-23(33)37-20)38-28-27(26(35)25(34)21(13-29)39-28)40-22(32)8-5-15-3-6-16(30)7-4-15/h3-12,21,25-31,34-35H,13H2,1-2H3/b8-5+/t21-,25-,26+,27-,28-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxy-6-oxopyran-2-yl)-3-methylphenoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 556.16 14211227 BXGC0033962 Spicatin C32H48O7 QMPWWBJWTUYRPO-HCEUJBAUSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@H]1COC([C@@H](C1)O)(O)C(O)(C)C)(C)C=CC(=O)C2(C)C InChI=1S/C32H48O7/c1-18(33)39-26-16-23-27(2,3)24(34)12-14-30(23,7)22-11-13-29(6)20(9-10-21(29)31(22,26)8)19-15-25(35)32(37,38-17-19)28(4,5)36/h10,12,14,19-20,22-23,25-26,35-37H,9,11,13,15-17H2,1-8H3/t19-,20+,22-,23+,25-,26-,29+,30-,31+,32?/m1/s1 [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 544.34 49864005 CHEMBL1214756 BXGC0033963 Ajugasterone B C29H46O7 ODENAQIZHMFEAO-BQBPTSSQSA-N CC[C@@H](C(=C)CO)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O InChI=1S/C29H46O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,17-18,20,22-25,30,32-36H,2,6-11,13-15H2,1,3-5H3/t17-,18+,20+,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5R)-5-ethyl-2,3-dihydroxy-6-(hydroxymethyl)hept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 506.32 15813982 BXGC0033964 Blepharocalyxin D C38H40O6 NEVDYTIAHUSATO-LEGNDWSYSA-N Oc1ccc(cc1)[C@H]1O[C@@H](CCc2ccc(cc2)O)C[C@@H]2[C@@H]1[C@H](/C=C/c1ccc(cc1)O)C[C@@H](O2)CCc1ccc(cc1)O InChI=1S/C38H40O6/c39-30-13-2-25(3-14-30)1-10-29-23-34(21-8-26-4-15-31(40)16-5-26)43-36-24-35(22-9-27-6-17-32(41)18-7-27)44-38(37(29)36)28-11-19-33(42)20-12-28/h1-7,10-20,29,34-42H,8-9,21-24H2/b10-1+/t29-,34+,35+,36-,37+,38-/m1/s1 4-[2-[(2S,4S,4aS,5S,7S,8aR)-5-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[2-(4-hydroxyphenyl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyran-2-yl]ethyl]phenol 592.28 9985898 CHEMBL446847 BXGC0033965 n.a C36H45NO17 NLOQRURWORDOGK-HBBIKTDBSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1OC(=O)C)O)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15-,16+,23-,25+,26+,27 763.27 BXGC0033966 Chrysanin C20H26O5 CCJPWAPOFONQQT-KMJRVMNLSA-N C/C=C(\C(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H]1C(=C)CC[C@H]2O)C)/C InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-15-12(4)19(23)24-13(15)9-20(5)14(21)8-7-11(3)16(17)20/h6,13-17,21H,3-4,7-9H2,1-2,5H3/b10-6-/t13-,14+,15+,16+,17-,20-/m0/s1 [(3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 346.18 101316713 BXGC0033967 Nerolidyl acetate C17H28O2 PRNJXUQTUSFYLV-OKACTXMXSA-N C=C[C@@](OC(=O)C)(CC/C=C(/CCC=C(C)C)\C)C InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+/t17-/m1/s1 [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate 264.21 25021983 BXGC0033968 Frangulin A C21H20O9 DTTVUKLWJFJOHO-UBWQJZERSA-N O[C@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16+,19+,20+,21-/m0/s1 1,8-dihydroxy-3-methyl-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyanthracene-9,10-dione 416.11 11968469 BXGC0033969 trehalose C12H22O11 HDTRYLNUVZCQOY-QYZOZNJRSA-N OC[C@@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8-,9-,10+,11-,12+ (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol 342.12 7567208 BXGC0033970 (?)-Perfora-1,7-diene C15H24 NZAPWYHXDQNUKG-RRFJBIMHSA-N CC1=CC[C@]2([C@H](CC1)C(=CC[C@@H]2C)C)C InChI=1S/C15H24/c1-11-5-8-14-12(2)6-7-13(3)15(14,4)10-9-11/h6,9,13-14H,5,7-8,10H2,1-4H3/t13-,14+,15+/m0/s1 (4S,4aR,9aR)-1,4,4a,7-tetramethyl-3,4,5,8,9,9a-hexahydrobenzo[7]annulene 204.19 12153964 BXGC0033971 n.a C30H48O2 XFALGIQXDHGEPT-LOYHVIPDSA-N O[C@@H](C=CCCCCCCCCCC=CCCCCCCCCCC=C[C@@H](C#C)O)C#C InChI=1S/C30H48O2/c1-3-29(31)27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30(32)4-2/h1-2,5-6,25-32H,7-24H2/t29-,30-/m1/s1 440.37 BXGC0033972 n.a C33H60O7 XMCIULDTDFJACK-ZCLXXSCKSA-N CCC[C@H](/C=C(/[C@@H]([C@H](/C=C/CC[C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@@H]1O[C@@H](CC[C@H]1C)[C@H](C(=O)O)C)C)O)C)O)C)O)C)O)\C)C InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20+,21-,23+,24-,25+,26+,27+,28+,29-,30+,31+ 568.43 BXGC0033973 santalol C15H24O OJYKYCDSGQGTRJ-VZUCSPMQSA-N OC/C(=C/CCC1(C)C2CCC(C1=C)C2)/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+ (E)-2-methyl-5-(3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol 220.18 5368798 BXGC0033974 1,3-dithiole C3H4S2 IVJFXSLMUSQZMC-UHFFFAOYSA-N C1SC=CS1 InChI=1S/C3H4S2/c1-2-5-3-4-1/h1-2H,3H2 1,3-dithiole 103.98 5316944 BXGC0033975 12-O-acetylphorbol-13-decanoate C32H48O8 CSJWNHJJHIAAIG-SVOQZPEWSA-N CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C32H48O8/c1-7-8-9-10-11-12-13-14-25(35)40-32-26(29(32,5)6)23-16-22(18-33)17-30(37)24(15-19(2)27(30)36)31(23,38)20(3)28(32)39-21(4)34/h15-16,20,23-24,26,28,33,37-38H,7-14,17-18H2,1-6H3/t20-,23+,24-,26-,28-,30-,31-,32-/m1/s1 560.33 124027 CHEMBL2375785 BXGC0033976 Lappadilactone C30H38O6 DLIISCBVNDNVDV-CSRVTHLVSA-N C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@@](C)(CCC1=O)C[C@]1(O)C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1)C InChI=1S/C30H38O6/c1-15-7-9-20-24(22-16(2)6-8-18(15)22)36-27(33)30(20,34)14-28(4)12-11-21(31)29(5)13-10-19-17(3)26(32)35-23(19)25(28)29/h18-20,22-25,34H,1-3,6-14H2,4-5H3/t18-,19-,20+,22-,23-,24-,25-,28-,29-,30+/m0/s1 (3aS,5aR,9S,9aS,9bS)-9-[[(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl]-5a,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2,6-dione 494.27 11081540 CHEMBL502902 BXGC0033977 n.a C41H28O26 MMQXBTULXAEKQE-LKMHOXNWSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42- 936.09 BXGC0033978 NCGC00380100-01!(5R)-2-amino-5-(1H-indol-3-ylmethyl)-1,3-oxazol-4-one C12H11N3O2 FGTZCVGIFPOOSE-SNVBAGLBSA-N N=C1N=C([C@H](O1)Cc1c[nH]c2c1cccc2)O InChI=1S/C12H11N3O2/c13-12-15-11(16)10(17-12)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H2,13,15,16)/t10-/m1/s1 (5R)-2-amino-5-(1H-indol-3-ylmethyl)-1,3-oxazol-4-one 229.09 56773917 BXGC0033979 Dihydrooroxylin A C16H14O5 QUAPPCXFYKSDSV-LBPRGKRZSA-N COc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccccc1 InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3/t12-/m0/s1 (2S)-5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one 286.08 177032 CHEMBL253465 BXGC0033980 Epilupeol C30H50O MQYXUWHLBZFQQO-ISZJTHHZSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 426.39 5270628 CHEMBL459702 BXGC0033981 Cyfusine C10H12N2O CXOGMMQKRNROKJ-UHFFFAOYSA-N O=c1cccc2n1CC1C2CNC1 InChI=1S/C10H12N2O/c13-10-3-1-2-9-8-5-11-4-7(8)6-12(9)10/h1-3,7-8,11H,4-6H2 1,2,3,3a,4,9b-hexahydropyrrolo[3,4-a]indolizin-6-one 176.09 11708150 50375266 CHEMBL404660 BXGC0033982 Methyl 3,4-dimethoxycinnamate C12H14O4 JXRYDOZRPYFBKO-UHFFFAOYSA-N COC(=O)C=Cc1ccc(c(c1)OC)OC InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3 methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate 222.09 94307 BXGC0033983 n.a C75H52O48 RSZMIQZFBLGYLQ-GJEQTCIRSA-N O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]4[C@@H]([C@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1c1 InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)112-12-34-59(61-63(74(111)115-34)121-71(108)19-8-30(83)46(90)53(97)38(19)36-17(69(106)119-61)6-28(81)44(88)51(36)95)118-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-16(5-27 1720.16 BXGC0033984 Greveichromenol C15H14O5 MJSXHUBIQAPDNC-UHFFFAOYSA-N OCc1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C InChI=1S/C15H14O5/c1-15(2)4-3-9-11(20-15)6-12-13(14(9)18)10(17)5-8(7-16)19-12/h3-6,16,18H,7H2,1-2H3 5-hydroxy-8-(hydroxymethyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 274.08 71450427 CHEMBL2204368 BXGC0033985 7beta,11beta,14beta,20-Tetrahydroxy-ent-kaur-16-en-6,15-dione C20H26O6 YCJQKTJYPZVQBL-UROHRTLPSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)C(=O)[C@H]2[C@@]3(C1O)CCCC2(C)C)O InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,16?,18+,19-,20-/m0/s1 362.17 10338680 BXGC0033986 Bauhinoxepin C C16H16O4 ZUEQCKLQPIWVQY-UHFFFAOYSA-N COc1cc2CCc3c(Oc2c(c1C)O)cccc3O InChI=1S/C16H16O4/c1-9-14(19-2)8-10-6-7-11-12(17)4-3-5-13(11)20-16(10)15(9)18/h3-5,8,17-18H,6-7H2,1-2H3 3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,7-diol 272.1 16679963 CHEMBL226611 BXGC0033987 Quercetin 3-sambubioside C26H28O16 NKFZLEYLWAFYEH-IHPAPMAYSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18+,20+,21-,24-,25+,26+/m1/s1 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 596.14 5274586 CHEMBL2152044 BXGC0033988 n.a C43H36O17 IFLHDGGEJKVLAF-YLCISNIQSA-N O=C(OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/c1ccc(cc1)O)/C=C\c1ccc(cc1)O InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7-,18- 824.2 BXGC0033989 n.a C14H20O3 WUMCGSKGGVLZRU-UONOGXRCSA-N OC[C@](C1=CC2=CC(=O)CC[C@@]2(CC1)C)(O)C InChI=1S/C14H20O3/c1-13-5-3-10(14(2,17)9-15)7-11(13)8-12(16)4-6-13/h7-8,15,17H,3-6,9H2,1-2H3/t13-,14+/m0/s1 236.14 BXGC0033990 n.a C26H34O8 RKMAEUSVJAICNS-LYKPKXNDSA-N O=C[C@@]12[C@@H](C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O)OC(=O)C InChI=1S/C26H34O8/c1-15(28)34-21-11-17(29)12-24(31)9-6-20-19(25(21,24)14-27)5-8-23(2)18(7-10-26(20,23)32)16-3-4-22(30)33-13-16/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3/t17-,18+,19-,20+,21+,23+,24-,25-,26-/m0/s1 [(1R,3S,5S,8R,9S,10R,13R,14S,17R)-10-formyl-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate 474.23 21768174 BXGC0033991 Tripteroside C19H18O11 DSJIWZUDANJKCU-LQDZTQBFSA-N OC[C@H]1O[C@@H](Oc2cc3oc4cc(O)cc(c4c(=O)c3cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H18O11/c20-5-13-16(25)17(26)18(27)19(30-13)29-11-4-10-7(3-8(11)22)15(24)14-9(23)1-6(21)2-12(14)28-10/h1-4,13,16-23,25-27H,5H2/t13-,16-,17+,18-,19-/m1/s1 1,3,7-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 422.08 5281664 BXGC0033992 n.a C23H26O11 LFKQVVDFNHDYNK-SUROSSGHSA-N O=C(OC[C@@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20+,21+,22-,23+/m0/s1 478.15 BXGC0033993 Quararibea lactone C6H13NO3 OSCCDBFHNMXNME-UOWFLXDJSA-N C[C@H]([C@H]([C@H](C(=O)O)N)C)O InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m1/s1 (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate 147.09 11708073 BXGC0033994 Orixalone D C15H17NO4 HEUVGODFDJKJTP-WCQYABFASA-N O[C@@H]1[C@@H](O)c2c(OC1(C)C)c1ccccc1n(c2=O)C InChI=1S/C15H17NO4/c1-15(2)13(18)11(17)10-12(20-15)8-6-4-5-7-9(8)16(3)14(10)19/h4-7,11,13,17-18H,1-3H3/t11-,13+/m0/s1 (3R,4S)-3,4-dihydroxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one 275.12 21573064 BXGC0033995 feruloylputrescine C14H20N2O3 SFUVCMKSYKHYLD-FNORWQNLSA-N NCCCCN=C(/C=C/c1ccc(c(c1)OC)O)O InChI=1S/C14H20N2O3/c1-19-13-10-11(4-6-12(13)17)5-7-14(18)16-9-3-2-8-15/h4-7,10,17H,2-3,8-9,15H2,1H3,(H,16,18)/b7-5+ (E)-N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 264.15 5281796 BXGC0033996 n.a C27H48O5 OVRQFVWSTBRXSY-MUXRKXTPSA-N OC[C@H](CCC[C@H]([C@H]1C[C@@H]([C@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)O)C)C InChI=1S/C27H48O5/c1-16(15-28)6-5-7-17(2)21-13-22(30)24-19-12-23(31)27(32)14-18(29)8-11-26(27,4)20(19)9-10-25(21,24)3/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22-,23+,24-,25+,26+,27-/m0/s1 452.35 BXGC0033997 n.a C51H46O23 XIFRPUIQXADIQI-QAMMNMFASA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H]3c4c(O[C@@]2(Oc2c3c(O)cc(c2)O)c2ccc(c(c2)O)O)cc(c2c4O[C@H](c3ccc(c(c3)O)O)[C@@H]([C@H]2c2c(O)cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C51H46O23/c52-15-34-41(65)43(67)44(68)50(69-34)72-49-40-35-28(61)10-19(53)11-32(35)73-51(49,18-3-6-23(56)27(60)9-18)74-33-14-30(63)37-39(42(66)46(71-48(37)38(33)40)17-2-5-22(55)26(59)8-17)36-29(62)13-24(57)20-12-31(64)45(70-47(20)36)16-1-4-21(54) 1026.24 BXGC0033998 Maximolide C15H20O4 ZAPNUFCAIXITRW-LUQFHCQZSA-N C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3/t7-,8+,9+,11+,12+,13-,14-/m1/s1 (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione 264.14 12047616 BXGC0033999 Zuclomiphene C26H28ClNO GKIRPKYJQBWNGO-QPLCGJKRSA-N CCN(CCOc1ccc(cc1)/C(=C(/c1ccccc1)\Cl)/c1ccccc1)CC InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine 405.19 1548955 71545 CHEMBL167779 BXGC0034000 n.a C15H23ClO2 NDZAVQHKUNPCET-MYPMTAMASA-N O=C1CC(C)(C)[C@]23[C@](C1)(C)O[C@](CC2)([C@H](C3)Cl)C InChI=1S/C15H23ClO2/c1-12(2)7-10(17)8-14(4)15(12)6-5-13(3,18-14)11(16)9-15/h11H,5-9H2,1-4H3/t11-,13+,14+,15-/m0/s1 270.14 BXGC0034001 Hyuganin C C21H24O7 GMHDTFBUYSRCCK-JWOXJJEYSA-N CC(=O)O[C@@H]1[C@H](OCC(C(=O)C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1 InChI=1S/C21H24O7/c1-11(12(2)22)10-25-19-17-15(28-21(4,5)20(19)26-13(3)23)8-6-14-7-9-16(24)27-18(14)17/h6-9,11,19-20H,10H2,1-5H3/t11?,19-,20-/m1/s1 [(9R,10R)-8,8-dimethyl-10-(2-methyl-3-oxobutoxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate 388.15 100946026 BXGC0034002 Macrostemonoside L C45H74O19 QEJIXVVELVKWFA-LTRPPTKUSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@H]4CC3C2C(=C(O3)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O19/c1-18(17-58-41-38(56)35(53)32(50)28(14-46)61-41)5-8-25-19(2)31-27(59-25)12-23-21-7-6-20-11-26(24(49)13-45(20,4)22(21)9-10-44(23,31)3)60-43-40(37(55)34(52)30(16-48)63-43)64-42-39(57)36(54)33(51)29(15-47)62-42/h18,20-24,26-43,46-57H,5-17H 918.48 10418326 BXGC0034003 n.a C48H78O17 ISTWCKNDZOSMPU-KMQHJVPDSA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@]2(C)CC[C@]2([C@@H]3CC(C)(C)C[C@@H]2O)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H 926.52 BXGC0034004 8Alpha-Methylacryloxy-14,15-Dihydroxy-3(4),11(13)-Germacradien-6,12-Olide C19H26O6 HWLLDIMNUIOXAQ-MCBKFPHBSA-N OC[C@@H]1CC/C=C(/CO)\C[C@@H]2[C@@H]([C@@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2 InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h6,13,15-17,20-21H,1,3-5,7-10H2,2H3/b14-6+/t13-,15-,16-,17-/m1/s1 [(3aR,4R,6R,9E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate 350.17 44421660 CHEMBL388763 BXGC0034005 n.a C10H16O2 KQPBMHCJEFMCSN-MRVPVSSYSA-N CC(CCC1=C[C@H](OC1=O)C)C InChI=1S/C10H16O2/c1-7(2)4-5-9-6-8(3)12-10(9)11/h6-8H,4-5H2,1-3H3/t8-/m1/s1 168.12 BXGC0034006 Fluoranthene C16H10 GVEPBJHOBDJJJI-UHFFFAOYSA-N c1ccc2c(c1)c1cccc3c1c2ccc3 InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H fluoranthene 202.08 9154 CHEMBL355014 BXGC0034007 JAVANICOLIDE F C30H40O13 BQLTVAOKAIIXRW-FPWVZODWSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)[C@@H]([C@H]2C)O InChI=1S/C30H40O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,13,15,17,19-24,34-36H,9-11H2,1-7H3/b12-8+/t13-,15-,17+,19+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1 608.25 101499202 BXGC0034008 n.a C27H40O9 VZFHXCOIBHQWQJ-QRODIJQXSA-N CC(=O)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)C)O[C@]([C@H]1CCC(=CC1)C)(CCC(=O)C(=C)C)C InChI=1S/C27H40O9/c1-15(2)22(31)13-14-27(8,21-11-9-16(3)10-12-21)36-26-25(35-20(7)30)24(34-19(6)29)23(17(4)32-26)33-18(5)28/h9,17,21,23-26H,1,10-14H2,2-8H3/t17-,21-,23+,24+,25-,26+,27+/m1/s1 508.27 BXGC0034009 cis-Salvianolic acid J C27H22O12 KPKHMGUZUPELJC-CXLLTVRVSA-N O=C(O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C\c1ccc2c(c1)O[C@H]([C@H](O2)c1ccc(c(c1)O)O)C(=O)O InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-25(27(35)36)24(38-20)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3-/t22-,24+,25+/m0/s1 (2R,3R)-6-[(Z)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid 538.11 101505389 BXGC0034010 n.a C15H20O2 MHEQQQWHNMVBFL-IFUGULHKSA-N O=C1CC[C@H]([C@@]2([C@H]1Cc1occ(c1C2)C)C)C InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3/t10-,12+,15-/m1/s1 232.15 BXGC0034011 (20S,23S)-3Beta,20-Dihydroxyldammarane-24-Ene-21-Oic Acid-21,23-Lactone C30H48O4 UVWSKJGMKBMOEV-OVFYZRPFSA-N CC(=C[C@H]1OC(=O)[C@@](C1)(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H48O4/c1-18(2)16-19-17-30(33,25(32)34-19)21-10-14-28(6)20(21)8-9-23-27(5)13-12-24(31)26(3,4)22(27)11-15-29(23,28)7/h16,19-24,31,33H,8-15,17H2,1-7H3/t19-,20-,21+,22+,23-,24+,27+,28-,29-,30+/m1/s1 (3S,5S)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one 472.36 60201376 50423985 CHEMBL2313418 BXGC0034012 Cholesterol laurate C39H68O2 RMLFYKFCGMSLTB-ZBDFTZOCSA-N CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate 568.52 102182 BXGC0034013 Alpinone 3-acetate C18H16O6 XXVKJERGKQQVSX-MSOLQXFVSA-N COc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)OC(=O)C InChI=1S/C18H16O6/c1-10(19)23-18-16(21)15-13(20)8-12(22-2)9-14(15)24-17(18)11-6-4-3-5-7-11/h3-9,17-18,20H,1-2H3/t17-,18+/m1/s1 [(2R,3R)-5-hydroxy-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate 328.09 15109631 CHEMBL1095955 BXGC0034014 deoxycalyciphylline B C22H31NO2 NGQSEZXJVMCXSC-AJXLCOHYSA-N O=C1CC[C@@]23[C@@](O1)(C)[C@H]1CC[C@@H]4C(=CCC4)[C@@H]1N1[C@H]3[C@H](CC2)[C@@H](C1)C InChI=1S/C22H31NO2/c1-13-12-23-19-16-5-3-4-14(16)6-7-17(19)21(2)22(11-9-18(24)25-21)10-8-15(13)20(22)23/h5,13-15,17,19-20H,3-4,6-12H2,1-2H3/t13-,14-,15-,17+,19+,20+,21-,22+/m1/s1 341.24 10871573 BXGC0034015 huperzine A C15H18N2O ZRJBHWIHUMBLCN-JYXJEATCSA-N C/C=C/1\C2C=C(C[C@]1(N)c1c(C2)nc(cc1)O)C InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10?,15-/m1/s1 242.14 44461111 BXGC0034016 n.a C109H76O70 WLFKNLRQKNHHPE-GMWXFYFSSA-N O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(c3c(C(=O)O2)cc(O)c(c3O)O)c(c(c1O)O)O)OC(=O)c1cc(O)c(c(c1Oc1c2cc(c(c1O)O)c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@@H](COC2=O)O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1cc(C( InChI=1S/C109H76O70/c110-37-1-20(2-38(111)62(37)128)94(147)162-17-49-85(88-91(107(160)165-49)176-102(155)31-7-23(56(122)75(141)60(31)126)52-28(99(152)173-88)12-44(117)65(131)71(52)137)171-105(158)35-15-47(120)69(135)79(145)83(35)168-81-33-9-25(58(124)77(8 2504.24 BXGC0034017 Terpenoid EA-1 C30H40O8 KIAQSEPNAWBZHS-AVRYUORJSA-N CCCCC/C=C/C=C\C12C[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=O)C InChI=1S/C30H40O8/c1-5-6-7-8-9-10-11-12-26-15-20-22-24-28(16-31,36-24)25(34)29(35)21(13-17(2)23(29)33)30(22,38-26)18(3)14-27(20,37-26)19(4)32/h9-13,18,20-22,24-25,31,34-35H,5-8,14-16H2,1-4H3/b10-9+,12-11-/t18-,20-,21-,22-,24+,25-,26?,27-,28+,29-,30+/m1/s1 528.27 5321819 BXGC0034018 Dehydrocrebanine C20H19NO4 HCKFFNXOLCSPAI-UHFFFAOYSA-N COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3 InChI=1S/C20H19NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8-9H,6-7,10H2,1-3H3 337.13 149600 BXGC0034019 neocimiside C32H48O9 XAOFACFLIBLCBM-UKBVKWQQSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)[C@@H](O)C[C@]2([C@@]1(C)C[C@]1([C@@H]2[C@H](C)CC(=O)[C@@H]1O)O)C InChI=1S/C32H48O9/c1-15-10-16(33)25(38)32(39)13-29(5)19-7-6-18-27(2,3)21(41-26-23(37)22(36)17(34)12-40-26)8-9-30(18)14-31(19,30)20(35)11-28(29,4)24(15)32/h7,15,17-18,20-26,34-39H,6,8-14H2,1-5H3/t15-,17-,18+,20+,21+,22+,23-,24-,25+,26+,28-,29+,30-,31+,32-/ 576.33 10008346 BXGC0034020 Typhaneoside C34H42O20 POMAQDQEVHXLGT-XRMLUXEKSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](CO[C@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20 3-[(3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 770.23 91885271 BXGC0034021 (+)-Eschscholtzidine N-oxide C20H21NO5 FSMUFRLDCALYEU-BLRYKZMTSA-N COc1cc2c(cc1OC)C[C@H]1N(=O)([C@@H]2Cc2c1cc1c(c2)OCO1)C InChI=1S/C20H21NO5/c1-21(22)15-5-12-7-19-20(26-10-25-19)9-14(12)16(21)4-11-6-17(23-2)18(24-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-,21?/m1/s1 355.14 11024673 BXGC0034022 Multiflorine C15H22N2O HQSKZPOVBDNEGN-NZBPQXDJSA-N O=C1C=CN2[C@H](C1)[C@H]1C[C@@H](C2)[C@H]2N(C1)CCCC2 InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1 246.17 6918763 CHEMBL517095 BXGC0034023 n.a C27H34O11 XOJVHLIYNSOZOO-ZYKRCLGOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@H]2C(=O)OC[C@H]2Cc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22-,23-,24+,25-,27-/m1/s1 534.21 BXGC0034024 n.a C61H76O35 KEOOBLDQSOGREN-YZEJMMTLSA-N OC[C@H]1O[C@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)OC(= InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-11-15-32(68)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-10-14-3 1368.42 BXGC0034025 S-Propylcysteine C6H13NO2S WAAGBMYUYFBZIW-YFKPBYRVSA-N CCCSC[C@@H](C(=O)O)N InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 (2R)-2-azaniumyl-3-propylsulfanylpropanoate 163.07 101975 BXGC0034026 Notholaenic acid C17H18O5 QTSHPXKETKYZMV-UHFFFAOYSA-N COc1ccc(cc1)CCc1cc(OC)cc(c1C(=O)O)O InChI=1S/C17H18O5/c1-21-13-7-4-11(5-8-13)3-6-12-9-14(22-2)10-15(18)16(12)17(19)20/h4-5,7-10,18H,3,6H2,1-2H3,(H,19,20) 2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid 302.12 3085829 BXGC0034027 n.a C15H23Br2Cl ZLKDKQRNGQWCDI-CTHBEMJXSA-N C=C1CC[C@@H](C([C@]21CC[C@@]([C@@H](C2)Cl)(C)Br)(C)C)Br InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,17)12(18)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m0/s1 (4S,6R,9R,10R)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane 395.99 21675022 BXGC0034028 (3S)-2-Oxo-3beta,6,9-trimethyl-2,3,3abeta,5,6,9balpha-hexahydro-4H-cyclohepta[2,1-b:3,4-c']difuran-4beta,6alpha-diol 4-acetate C16H20O6 KOUVNGDGNNAPQW-LWFZOEDRSA-N CC(=O)O[C@H]1C[C@](C)(O)c2c([C@@H]3[C@@H]1[C@H](C)C(=O)O3)c(oc2)C InChI=1S/C16H20O6/c1-7-12-11(21-9(3)17)5-16(4,19)10-6-20-8(2)13(10)14(12)22-15(7)18/h6-7,11-12,14,19H,5H2,1-4H3/t7-,11-,12+,14-,16-/m0/s1 308.13 15127111 BXGC0034029 n.a C38H46N2O9 ZYWWYGXERSNBPU-GWNQSWEGSA-N CO[C@@H]1C2=C([C@]3([C@@H]1[C@@H](O)[C@@H]3O)C(=N)O)/C=C\C(=O)O[C@@]13C(=N[C@H]([C@@H]1[C@H](C)C(=C)[C@H]([C@@H]3/C=C/C[C@@H](CCCC2=O)C)O)Cc1ccccc1)O InChI=1S/C38H46N2O9/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)38(24,29)49-27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)37(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H, 674.32 BXGC0034030 n.a C13H13NO4 WSSVOELYOLACNP-UHFFFAOYSA-N CC(=C(c1cn(C)c2c(c1=O)c(O)ccc2)O)O InChI=1S/C13H13NO4/c1-7(15)12(17)8-6-14(2)9-4-3-5-10(16)11(9)13(8)18/h3-6,15-17H,1-2H3 247.08 BXGC0034031 chrysin-7 beta-monoglucoside C21H20O9 PIJHQWMTZXDYER-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-11-6-12(23)17-13(24)8-14(29-15(17)7-11)10-4-2-1-3-5-10/h1-8,16,18-23,25-27H,9H2/t16-,18-,19+,20-,21-/m1/s1 5-hydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 416.11 5490092 BXGC0034032 calystegine B(2) C7H13NO4 FXFBVZOJVHCEDO-FHKSGDNWSA-N O[C@@H]1[C@@H]2CC[C@@](N2)([C@@H]([C@H]1O)O)O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m0/s1 (1S,2R,3S,4R,5S)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol 175.08 384346 CHEMBL1984376 BXGC0034033 N-palmitoyl-vanillamide C24H41NO3 SGEUEXJZQFSBNX-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=NCc1ccc(c(c1)OC)O)O InChI=1S/C24H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(27)25-20-21-17-18-22(26)23(19-21)28-2/h17-19,26H,3-16,20H2,1-2H3,(H,25,27) N-[(4-hydroxy-3-methoxyphenyl)methyl]hexadecanamide 391.31 9952407 CHEMBL1672669 BXGC0034034 (24S)-3beta-Hydroxy-24-hydroperoxytirucallane-8,25-diene-7-one C30H48O4 DYSGKRAFNMJFSM-GWRWXUKYSA-N OO[C@H](C(=C)C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H48O4/c1-18(2)23(34-33)10-9-19(3)20-11-16-30(8)26-21(12-15-29(20,30)7)28(6)14-13-25(32)27(4,5)24(28)17-22(26)31/h19-20,23-25,32-33H,1,9-17H2,2-8H3/t19-,20-,23-,24-,25-,28+,29-,30+/m0/s1 (3S,5R,10S,13S,14S,17S)-17-[(2S,5S)-5-hydroperoxy-6-methylhept-6-en-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 472.36 44482327 CHEMBL1079721 BXGC0034035 Capsaicin C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N COc1cc(CN=C(CCCC/C=C/C(C)C)O)ccc1O InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide 305.2 1548943 DB06774 4DY 20461 CHEMBL294199 BXGC0034036 n.a C32H34O7 OEMIDZJNDHSUOP-BQTAGHAMSA-N COc1cc(O)c(c2c1[C@H]1CC[C@H]([C@]3([C@]1(O2)C(=O)C(=O)[C@@H]1[C@H]3C1(C)C)C)C)C(=O)C=Cc1ccc(cc1)OC InChI=1S/C32H34O7/c1-16-7-13-19-23-22(38-6)15-21(34)24(20(33)14-10-17-8-11-18(37-5)12-9-17)27(23)39-32(19)29(36)26(35)25-28(30(25,2)3)31(16,32)4/h8-12,14-16,19,25,28,34H,7,13H2,1-6H3/t16-,19-,25-,28+,31-,32-/m1/s1 530.23 BXGC0034037 (1R,2S,5R,6R)-5'-O-Methylpluviatilol C21H22O7 WQXZSCSXVJCPOG-MFRYECHYSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C21H22O7/c1-23-17-6-12(7-18(24-2)19(17)22)21-14-9-25-20(13(14)8-26-21)11-3-4-15-16(5-11)28-10-27-15/h3-7,13-14,20-22H,8-10H2,1-2H3/t13-,14-,20-,21+/m0/s1 4-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol 386.14 57404419 50379792 CHEMBL2011538 BXGC0034038 3-acetyl-4-hydroxybenzoic acid C9H8O4 FPBXWXGOFQSROI-UHFFFAOYSA-N OC(=O)c1ccc(c(c1)C(=O)C)O InChI=1S/C9H8O4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3,(H,12,13) 3-acetyl-4-hydroxybenzoic acid 180.04 9179245 BXGC0034039 n.a C47H74O19 FAGJLZBHFXTNAB-BXXHXKGSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@H]3C2=CCOC2=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O19/c1-20-40(64-34-16-29(50)41(21(2)60-34)65-35-17-30(51)42(22(3)61-35)66-44-39(55)38(54)37(53)32(19-48)63-44)28(49)15-33(59-20)62-24-8-11-45(4)23(14-24)6-7-27-26(45)9-12-46(5)36(25-10-13-58-43(25)56)31(52)18-47(27,46)57/h10,20-24,26-42,44, 942.48 BXGC0034040 trans-Sabinenehydrate C10H18O KXSDPILWMGFJMM-VXRWAFEHSA-N CC([C@@]12CC[C@@](C2C1)(C)O)C InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10-/m1/s1 (1R,4R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol 154.14 6431628 BXGC0034041 Matricarin C17H20O5 QONYNSMAVSRIRD-UPQAZBFISA-N CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12-,14-,15+,16+/m0/s1 [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate 304.13 3083923 CHEMBL2087220 BXGC0034042 scrophuloside B C24H26O10 ZZGQWDYMANCPTP-WFHNXDLMSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(cc3)C(=O)C)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C24H26O10/c1-13(25)15-5-7-16(8-6-15)33-24-23(30)22(29)21(28)19(34-24)12-32-20(27)10-4-14-3-9-17(26)18(11-14)31-2/h3-11,19,21-24,26,28-30H,12H2,1-2H3/b10-4+/t19-,21-,22+,23-,24-/m1/s1 [(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 474.15 11712581 BXGC0034043 Panaxjapyne A C17H26O PROIGOAKZLZHQV-MQNTZWLQSA-N CCCCCCC/C=C\CC#CC#C[C@H](CC)O InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h10-11,17-18H,3-9,12H2,1-2H3/b11-10-/t17-/m0/s1 (Z,3S)-heptadec-9-en-4,6-diyn-3-ol 246.2 46872588 BXGC0034044 Euscaphic Acid Methyl Ester C31H50O5 RQWXHGLRDYGNGZ-VFBRRWPOSA-N COC(=O)[C@@]12CC[C@H]([C@@]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@H](C1(C)C)O)O)(C)O)C InChI=1S/C31H50O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,18,20-24,32-33,35H,10-17H2,1-8H3/t18-,20-,21+,22-,23-,24-,27+,28-,29-,30-,31+/m1/s1 methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 502.37 14314584 CHEMBL2089025 BXGC0034045 (2S)-2'alpha-(4-Hydroxyphenyl)[2alpha,6'-(4-methoxy-1,3-phenylene)bis(5-hydroxy-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one)] C33H28O10 SWDQTDXMFPMFAC-UIOOFZCWSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)c1c(OC)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)OC InChI=1S/C33H28O10/c1-39-19-11-21(35)31-22(36)13-26(43-28(31)12-19)17-6-9-24(40-2)20(10-17)30-27(41-3)15-29-32(33(30)38)23(37)14-25(42-29)16-4-7-18(34)8-5-16/h4-12,15,25-26,34-35,38H,13-14H2,1-3H3/t25-,26-/m0/s1 (2S)-5-hydroxy-6-[5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 584.17 25112482 BXGC0034046 n.a C29H34O17 GRQAFLHJGNYVJK-HVDMQONLSA-N COc1cc2c(c(c1O)OC)[C@@H]1[C@@](C2=O)(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)Oc2c1c(O)cc(c2)O InChI=1S/C29H34O17/c1-8-18(32)21(35)23(37)27(43-8)42-7-14-19(33)22(36)24(38)28(44-14)46-29-17(16-11(31)4-9(30)5-12(16)45-29)15-10(26(29)39)6-13(40-2)20(34)25(15)41-3/h4-6,8,14,17-19,21-24,27-28,30-38H,7H2,1-3H3/t8-,14+,17-,18-,19+,21+,22-,23+,24+,27+,28-, (5aS,10bS)-1,3,9-trihydroxy-8,10-dimethoxy-5a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-10bH-indeno[2,3-b][1]benzofuran-6-one 654.18 56925408 BXGC0034047 Cassane furanoditerpene C22H28O3 WITNZPLCRJEDQU-RZUBCFFCSA-N CC(=O)O[C@@H]1Cc2c(C)c3ccoc3cc2[C@@]2([C@@H]1C(C)(C)CCC2)C InChI=1S/C22H28O3/c1-13-15-7-10-24-18(15)12-17-16(13)11-19(25-14(2)23)20-21(3,4)8-6-9-22(17,20)5/h7,10,12,19-20H,6,8-9,11H2,1-5H3/t19-,20+,22-/m1/s1 [(4aS,5R,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate 340.2 102286656 BXGC0034048 Salutaridine C19H21NO4 GVTRUVGBZQJVTF-YJYMSZOUSA-N COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1 327.15 5408233 50378615 CHEMBL404097 BXGC0034049 3-[(2S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Oxy-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxychromen-4-One C20H18O11 BDCDNTVZSILEOY-MRTZERJCSA-N OC[C@H]1O[C@H](C(C1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15?,17?,20+/m1/s1 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 434.08 44144273 CHEMBL1590676 BXGC0034050 n.a C15H30OS YUHXREOZKWEMGZ-UHFFFAOYSA-N SCCCCCCCCCCCCCC(=O)C InChI=1S/C15H30OS/c1-15(16)13-11-9-7-5-3-2-4-6-8-10-12-14-17/h17H,2-14H2,1H3 258.2 BXGC0034051 Hosenkoside K C54H92O25 JWINIHBXRZXFKL-SGBJXWCQSA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]( InChI=1S/C54H92O25/c1-23(20-71-46-41(67)37(63)33(59)26(16-55)74-46)25-8-13-54(22-72-25)15-14-52(4)24(45(54)70)6-7-31-50(2)11-10-32(51(3,30(50)9-12-53(31,52)5)21-73-47-42(68)38(64)34(60)27(17-56)75-47)78-49-44(40(66)36(62)29(19-58)77-49)79-48-43(69)39(65)3 (2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-4a,4b,7,10a-tetramethyl-7-[[(2S,3R,4S,5 1140.59 102004887 BXGC0034052 curcuphenol C15H22O BTXSROVNGICYFE-UHFFFAOYSA-N CC(=CCCC(c1ccc(cc1O)C)C)C InChI=1S/C15H22O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,8-10,13,16H,5,7H2,1-4H3 5-methyl-2-(6-methylhept-5-en-2-yl)phenol 218.17 122836 BXGC0034053 Complanatoside C28H32O16 KKPKUPKKMALLKG-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(CO)C(C(C1O)O)O)c1ccc(cc1)OC1OC(CO)C(C(C1O)O)O InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3 5-hydroxy-7-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 624.17 56677686 BXGC0034054 n.a C27H44O12 VQIXOWSHANMVBC-AVWNUKRNSA-N OC[C@H]1O[C@@H](OCC2=C[C@@H]3C(=C(CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)CC[C@H]3C(C)C)CC2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H44O12/c1-12(2)15-6-4-14(11-37-27-25(35)23(33)21(31)19(9-29)39-27)16-5-3-13(7-17(15)16)10-36-26-24(34)22(32)20(30)18(8-28)38-26/h7,12,15,17-35H,3-6,8-11H2,1-2H3/t15-,17-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1 560.28 BXGC0034055 n.a C56H90O8 ZDNOXIFLPQLCOX-GMTJQZGOSA-N CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1cc(OC)c2c(c1)[C@H](C(=O)OCCCCCCCCCCCCCCCCCC)[C@@H](O2)c1cc(O)cc(c1)OC InChI=1S/C56H90O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-62-52(58)38-37-46-41-50-53(54(64-55(50)51(42-46)61-4)47-43-48(57)45-49(44-47)60-3)56(59)63-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-38,41-45,53-54,57H,5-36,39-40H2,1-4H3/b3 octadecyl (2R,3S)-2-(3-hydroxy-5-methoxyphenyl)-7-methoxy-5-[(E)-3-octadecoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate 890.66 25105546 BXGC0034056 n.a C36H57NO3 QNTOUKXOVPBLRY-BLACGIAASA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1cc(CC=C(C)C)cc2 InChI=1S/C36H57NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-25-24-30(26-31(32)34)23-22-29(2)3/h13-14,22,24-27,33,37,39H,6-12,15-21,23,28H2,1-5H3/b14-13-/t33-/m1/s1 551.43 BXGC0034057 Vaticinone C29H44O2 SRSDDLZWQZWBBZ-FFGFJAQXSA-N CC(=O)/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C29H44O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-23H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,26-,27+,28-,29+/m1/s1 424.33 637226 CHEMBL498062 BXGC0034058 Ememogin C20H26O8 WTTXOCIXCSNVQR-QLNTUUFASA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@]([C@@H]1O)(C2)C(=O)O[C@@H]1[C@]23C(=O)O[C@H]([C@@H]2C([C@H](C1)O)(C)C)O)O InChI=1S/C20H26O8/c1-7-8-4-9(21)12-19(6-8,14(7)23)16(25)27-11-5-10(22)18(2,3)13-15(24)28-17(26)20(11,12)13/h8-15,21-24H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12-,13-,14-,15-,19+,20-/m1/s1 394.16 46883405 CHEMBL1080424 BXGC0034059 Caryophyllin C30H48O3 MIJYXULNPSFWEK-ZZAAMMQTSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30+/m0/s1 (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.36 45483610 BXGC0034060 n.a C20H21NO5 UALWDWYWZUWYRH-HNNXBMFYSA-N COc1cc2c(cc1OC)CCN1[C@H]2Cc2cc(O)cc(c2C1=O)OC InChI=1S/C20H21NO5/c1-24-16-8-11-4-5-21-15(14(11)10-17(16)25-2)7-12-6-13(22)9-18(26-3)19(12)20(21)23/h6,8-10,15,22H,4-5,7H2,1-3H3/t15-/m0/s1 (13aS)-11-hydroxy-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one 355.14 46879875 CHEMBL1080297 BXGC0034061 n.a C21H24O10 BUZPALUBBJZNNV-DPRDWZRASA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@H](Cc3c(c2)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)29-11-5-13(24)12-7-14(25)20(30-15(12)6-11)9-1-3-10(23)4-2-9/h1-6,14,16-28H,7-8H2/t14-,16+,17+,18-,19+,20+,21+/m0/s1 436.14 BXGC0034062 (2r)-3-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol C10H14O4 QGFJORGLNPWXMK-MRVPVSSYSA-N OC[C@@H](Cc1ccc(c(c1)OC)O)O InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3/t8-/m1/s1 (2R)-3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 198.09 101154580 CHEMBL3326612 BXGC0034063 2-Benzylbenzoic acid C14H12O2 FESDHLLVLYZNFY-UHFFFAOYSA-N OC(=O)c1ccccc1Cc1ccccc1 InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16) 2-benzylbenzoic acid 212.08 11924 17D CHEMBL1879588 BXGC0034064 geniposide C17H24O10 IBFYXTRXDNAPMM-BVTMAQQCSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1 methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 388.14 107848 CHEMBL462894 BXGC0034065 n.a C17H22O4 NPXFCOJXZCHJJO-FTGFODROSA-N CC/C=C\CC/C=C/CC(=O)c1c(O)cc(cc1O)OC InChI=1S/C17H22O4/c1-3-4-5-6-7-8-9-10-14(18)17-15(19)11-13(21-2)12-16(17)20/h4-5,8-9,11-12,19-20H,3,6-7,10H2,1-2H3/b5-4-,9-8+ 290.15 BXGC0034066 Taccalonolide G C31H40O11 CEGHWDQGLKYNLC-UHFFFAOYSA-N CC(=O)OC1CC2C(C3C1(C)C1C(C)C=C4C(C1C3)C(C)(O)C(=O)O4)C(O)C(=O)C1(C2(C)C(OC(=O)C)C2OC2C1)O InChI=1S/C31H40O11/c1-11-7-17-22(30(6,37)27(36)42-17)14-8-15-20-16(9-19(39-12(2)32)28(15,4)21(11)14)29(5)26(40-13(3)33)24-18(41-24)10-31(29,38)25(35)23(20)34/h7,11,14-16,18-24,26,34,37-38H,8-10H2,1-6H3 588.26 5321585 BXGC0034067 24-Hydroxyglycyrrhetic acid C30H46O5 GSEPOEIKWTXTHS-WTMNEXLISA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)O)C)C)C InChI=1S/C30H46O5/c1-25-11-12-26(2,24(34)35)16-19(25)18-15-20(32)23-27(3)9-8-22(33)28(4,17-31)21(27)7-10-30(23,6)29(18,5)14-13-25/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m0/s1 (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 486.33 101280182 BXGC0034068 Isocorynantheidine C22H28N2O3 NMLUOJBSAYAYEM-PGPZVQDBSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20-/m1/s1 methyl (E)-2-[(2S,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 368.21 10948612 BXGC0034069 2,3-Didehydrocyclo[Abu-D-Ala-4-(4-hydroxyphenyl)-L-Abu-D-betaAsp-L-Arg-[(2S,3S)-2-methyl-3-[(1E,3E,5S,6S)-3,5-dimethyl-6-methoxy-7-phenyl-1,3-heptadienyl]-betaAla-]-D-gammaGlu-] C52H72N10O13 VRSPDCJDWOZKSK-ZWNPEXSNSA-N CO[C@H]([C@H](/C=C(/C=C/[C@@H]1N=C(O)[C@H](CCCNC(=N)N)N=C(O)C[C@@H](N=C(O)[C@H](CCc2ccc(cc2)O)N=C([C@H](N=C(/C(=C/C)/N=C(CC[C@@H](N=C([C@H]1C)O)C(=O)O)O)O)C)O)C(=O)O)\C)C)Cc1ccccc1 InChI=1S/C52H72N10O13/c1-7-36-47(68)56-32(5)46(67)60-39(22-18-33-16-19-35(63)20-17-33)49(70)62-41(51(73)74)28-44(65)58-38(14-11-25-55-52(53)54)48(69)59-37(31(4)45(66)61-40(50(71)72)23-24-43(64)57-36)21-15-29(2)26-30(3)42(75-6)27-34-12-9-8-10-13-34/h7-10,1 (2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopenta 1044.53 21635773 BXGC0034070 Anpubesol C20H26O7 WPJFTNISWIMPLM-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1C(C(C(O)(C)C)O)OC(=O)CC(C)C InChI=1S/C20H26O7/c1-11(2)8-17(22)27-18(19(23)20(3,4)24)13-9-12-6-7-16(21)26-14(12)10-15(13)25-5/h6-7,9-11,18-19,23-24H,8H2,1-5H3 [2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] 3-methylbutanoate 378.17 5319266 BXGC0034071 (3S)-3alpha-[(E)-1-Methyl-2-(beta-D-glucopyranosyloxy)ethenyl]-4abeta,5beta-dimethyl-4,4a,5,6,7,8-hexahydronaphthalene-2(3H)-one C21H32O7 XLIFCYLFFHWALC-DOYAZJPHSA-N OC[C@H]1O[C@@H](O/C=C(/[C@@H]2C[C@]3(C)[C@@H](C)CCCC3=CC2=O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O7/c1-11(10-27-20-19(26)18(25)17(24)16(9-22)28-20)14-8-21(3)12(2)5-4-6-13(21)7-15(14)23/h7,10,12,14,16-20,22,24-26H,4-6,8-9H2,1-3H3/b11-10+/t12-,14-,16+,17+,18-,19+,20+,21+/m0/s1 (3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one 396.21 53466550 CHEMBL1813464 BXGC0034072 n.a C17H30O3 DUJSGFSNNRFGGC-JSRQGNBESA-N CCO[C@H]1O[C@H]([C@@]2([C@H]1[C@H](CC2)C(C)C)C)CCC(=O)C InChI=1S/C17H30O3/c1-6-19-16-15-13(11(2)3)9-10-17(15,5)14(20-16)8-7-12(4)18/h11,13-16H,6-10H2,1-5H3/t13-,14+,15+,16+,17-/m1/s1 282.22 BXGC0034073 n.a C20H26O7 INPPVVSEQRZCLJ-QRWLVFNGSA-N COc1cc(ccc1O)C[C@@H]([C@](Cc1ccc(c(c1)OC)O)(CO)O)CO InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3/t15-,20+/m1/s1 378.17 BXGC0034074 Acrovestone C32H42O8 KLFWXYAHGSXKAW-JOCHJYFZSA-N COc1c(CC=C(C)C)c(O)c(c(c1C(=O)C)O)[C@@H](c1c(O)c(CC=C(C)C)c(c(c1O)C(=O)C)O)CC(C)C InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3/t22-/m1/s1 1-[3-[(1R)-1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone 554.29 44559660 50242238 CHEMBL513957 BXGC0034075 n.a C13H21NO4 YZFJTFVPCWEPND-FOVBVENESA-N C/C=C(/C(=O)O[C@@H]1C[C@H]2[C@H]([C@@H]([C@@H](C1)N2C)O)O)\C InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8-,9+,10-,11-,12-/m1/s1 255.15 BXGC0034076 3'-O-Methylviolanone C18H18O6 IFIRIIBDWLSFFH-UHFFFAOYSA-N COc1c(ccc(c1OC)OC)C1COc2c(C1=O)ccc(c2)O InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8,13,19H,9H2,1-3H3 7-hydroxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one 330.11 5319813 CHEMBL1086619 BXGC0034077 (2Z,4Z)-5-(1,3-Benzodioxol-5-Yl)-1-Piperidin-1-Ylpenta-2,4-Dien-1-One C17H19NO3 MXXWOMGUGJBKIW-PORYWJCVSA-N O=C(N1CCCCC1)/C=C\C=C/c1ccc2c(c1)OCO2 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3- (2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one 285.14 1548912 CHEMBL1395862 BXGC0034078 8,10,12-Octadecatriynoic acid C18H24O2 ZRDMQHHJJMWDNV-UHFFFAOYSA-N CCCCCC#CC#CC#CCCCCCCC(=O)O InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,12-17H2,1H3,(H,19,20) octadeca-8,10,12-triynoic acid 272.18 10468473 CHEMBL464527 BXGC0034079 n.a C33H58O14 UHISGSDYAIIBMO-OYIRRZLISA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C33H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h6-7,9-10,22-24,26-35,37-42H,2-5,8,11-21H2,1H3/b7-6-,10-9-/t22-,23+,24+,26-,27-,28-,29-,30+,31+,3 678.38 BXGC0034080 n.a C17H22O6 OYLDHSDJNYLZNV-UPKKBRNCSA-N C/C=C(/C(=O)Oc1cc(C)ccc1[C@](COC(=O)C)(CO)O)\C InChI=1S/C17H22O6/c1-5-12(3)16(20)23-15-8-11(2)6-7-14(15)17(21,9-18)10-22-13(4)19/h5-8,18,21H,9-10H2,1-4H3/b12-5+/t17-/m1/s1 322.14 BXGC0034081 9-Hydroxy-10,12-Octadecadienoic Acid C18H32O3 NPDSHTNEKLQQIJ-ZJHFMPGASA-N CCCCC/C=C\C=C\C(CCCCCCCC(=O)O)O InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ (10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid 296.24 5282944 50389675 CHEMBL1077284 BXGC0034082 n.a C19H20O3 FCFVMNGCSPIORZ-YZAYTREXSA-N C/C=C/c1ccc2c(c1)[C@@H](C)[C@@H](O2)c1ccc(c(c1)OC)O InChI=1S/C19H20O3/c1-4-5-13-6-9-17-15(10-13)12(2)19(22-17)14-7-8-16(20)18(11-14)21-3/h4-12,19-20H,1-3H3/b5-4+/t12-,19-/m1/s1 2-methoxy-4-[(2R,3R)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol 296.14 BXGC0034083 Gentianol C10H11NO3 MBYZKNWOAOHALV-UHFFFAOYSA-N O=CC1C(=O)N=CC2=C1CCOC2C InChI=1S/C10H11NO3/c1-6-8-4-11-10(13)9(5-12)7(8)2-3-14-6/h4-6,9H,2-3H2,1H3 1-methyl-6-oxo-1,3,4,5-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde 193.07 5317557 BXGC0034084 n.a C30H48O3 KXOVXUJLRGZMTR-KZJNKXKYSA-N O=C1[C@@H](CC=C1C(O)(C)C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C30H48O3/c1-26(2)22-13-17-30(7)23(28(22,5)15-14-24(26)31)11-10-20-18(12-16-29(20,30)6)19-8-9-21(25(19)32)27(3,4)33/h9,18-20,22-24,31,33H,8,10-17H2,1-7H3/t18-,19+,20-,22+,23-,24+,28+,29-,30-/m1/s1 456.36 BXGC0034085 CYCLOHEXYL METHACRYLATE C10H16O2 OIWOHHBRDFKZNC-UHFFFAOYSA-N O=C(C(=C)C)OC1CCCCC1 InChI=1S/C10H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h9H,1,3-7H2,2H3 cyclohexyl 2-methylprop-2-enoate 168.12 7561 BXGC0034086 n.a C30H44O3 WIUIFZOZLGOOCK-IPYMOLBOSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,15-16,19,21-22,24H,8-9,12-14,17-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22+,24-,28+,29-,30+/m0/s1 452.33 BXGC0034087 Butyrospermol C30H50O DICCPNLDOZNSML-CVQJKMALSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23?,25?,26+,28-,29-,30+/m1/s1 (3S,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 102004740 BXGC0034088 dihydrosesamin C20H20O6 JOCPSXXUQJXDBI-SXGZJXTBSA-N OC[C@@H]1[C@@H](CO[C@H]1c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c21-8-15-14(5-12-1-3-16-18(6-12)25-10-23-16)9-22-20(15)13-2-4-17-19(7-13)26-11-24-17/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20+/m1/s1 [(2R,3S,4S)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol 356.13 11653313 BXGC0034089 takaosamine C23H37NO7 PNKADVXQUJDNSJ-WBBRWVNZSA-N CCN1C[C@]2(CO)CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-14(26)22-12-7-11-13(30-2)8-21(28,15(12)16(11)27)23(29,19(22)24)18(31-3)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19+,20+,21-,22+,23-/m1/s1 439.26 100981290 BXGC0034090 beta-acetoxyisovalerylshikonin C23H26O8 BQSAGDWOHVQNFB-SFHVURJKSA-N O=C(CC(OC(=O)C)(C)C)O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C23H26O8/c1-12(2)6-9-18(30-19(28)11-23(4,5)31-13(3)24)14-10-17(27)20-15(25)7-8-16(26)21(20)22(14)29/h6-8,10,18,25-26H,9,11H2,1-5H3/t18-/m0/s1 [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate 430.16 155245 BXGC0034091 (1R)-1,4aalpha,5,7aalpha-Tetrahydro-1-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid C10H12O5 SLUWJPWHBUWROV-GTNGPMTGSA-N OCC1=CC[C@H]2[C@@H]1[C@H](O)OC=C2C(=O)O InChI=1S/C10H12O5/c11-3-5-1-2-6-7(9(12)13)4-15-10(14)8(5)6/h1,4,6,8,10-11,14H,2-3H2,(H,12,13)/t6-,8-,10-/m1/s1 (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 212.07 90407790 BXGC0034092 Rugosal C15H22O4 NTVXLOKDTRVPSZ-FQKPHLNHSA-N O=CC1=C[C@H](O)[C@]23OO[C@H]1C[C@@]2(C)CC[C@@H]3C(C)C InChI=1S/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1 266.15 442391 BXGC0034093 Isotrilobine-N-2-oxide C36H36N2O6 YSJFSRXIDTYKBR-BUTKOEAPSA-N COc1ccc2cc1Oc1ccc(cc1)CC1N(C)CCc3c1c1Oc4cc5[C@H](C2)N(=O)(C)CCc5cc4Oc1c(c3)OC InChI=1S/C36H36N2O6/c1-37-13-11-24-19-33(41-4)35-36-34(24)27(37)15-21-5-8-25(9-6-21)42-30-17-22(7-10-29(30)40-3)16-28-26-20-32(44-36)31(43-35)18-23(26)12-14-38(28,2)39/h5-10,17-20,27-28H,11-16H2,1-4H3/t27?,28-,38?/m0/s1 592.26 5318682 BXGC0034094 Apigenin-7-O-glucoside C21H20O10 KMOUJOKENFFTPU-RQXATKFSSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 12304095 BXGC0034095 Axillaroside C23H24O13 FIBYVUGPMHIWTD-RODNGKRTSA-N OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O13/c1-32-21-12(35-23-19(31)18(30)15(27)13(7-24)36-23)6-11-14(16(21)28)17(29)22(33-2)20(34-11)8-3-4-9(25)10(26)5-8/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/t13-,15-,18+,19-,23-/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 508.12 101243893 BXGC0034096 homopterocarpin C17H16O4 VPGIGLKLCFOWDN-YOEHRIQHSA-N COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)OC InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m0/s1 (6aR,11aR)-3,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene 284.1 101795 CHEMBL396671 BXGC0034097 n.a C42H42O8 POFNOQGDXLTAQC-YVELJKONSA-N COc1cc2[C@H](c3cc(C)cc(c3C(=O)c2c(c1/C=C/C(C)C)O)O)[C@@H]1c2cc(C)cc(c2C(=O)c2c1cc(OC)c(c2O)/C=C/C(C)C)O InChI=1S/C42H42O8/c1-19(2)9-11-23-31(49-7)17-27-33(25-13-21(5)15-29(43)35(25)41(47)37(27)39(23)45)34-26-14-22(6)16-30(44)36(26)42(48)38-28(34)18-32(50-8)24(40(38)46)12-10-20(3)4/h9-20,33-34,43-46H,1-8H3/b11-9+,12-10+/t33-,34+ 674.29 BXGC0034098 (7aS)-2,4,5,7aalpha-Tetrahydro-1alpha,4,4,7aalpha-tetramethyl-1H-inden-2alpha-ol C13H20O MHUYBIUXLMLCJM-BREBYQMCSA-N O[C@@H]1C=C2[C@@]([C@@H]1C)(C)C=CCC2(C)C InChI=1S/C13H20O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-10,14H,6H2,1-4H3/t9-,10-,13+/m1/s1 (1S,2R,7aS)-1,4,4,7a-tetramethyl-2,5-dihydro-1H-inden-2-ol 192.15 101609001 BXGC0034099 britannilactone C15H22O4 ASZIGQFYGXSPCO-UHFFFAOYSA-N OCCCC(C1=C(C)CC2C(C1O)C(=C)C(=O)O2)C InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3 4-hydroxy-5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one 266.15 25018670 BXGC0034100 n.a C22H34O6 FZSGZQGDNASVKA-AZIXGJCSSA-N OCC1=CCC[C@H]2[C@@]1(C)[C@@H](O)C[C@H]([C@]2(C)CC/C(=C/C(=O)O)/C)COC(=O)C InChI=1S/C22H34O6/c1-14(10-20(26)27)8-9-21(3)17(13-28-15(2)24)11-19(25)22(4)16(12-23)6-5-7-18(21)22/h6,10,17-19,23,25H,5,7-9,11-13H2,1-4H3,(H,26,27)/b14-10+/t17-,18+,19-,21-,22-/m0/s1 394.24 BXGC0034101 n.a C20H30O4 FTQNGEYQJGYGFY-AISVETHESA-N O=CC1=C[C@@H](OO[C@@H](C1)O)[C@@H]1C(=C)CC[C@@H]2[C@@]1(C)CCCC2(C)C InChI=1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3/t15-,16+,17+,18+,20-/m1/s1 334.21 BXGC0034102 Datiscetin C15H10O6 WCNLFPKXBGWWDS-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1O InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H 3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one 286.05 5281610 CC6 153270 CHEMBL503168 BXGC0034103 n.a C20H31BrO2 HWVDMZATQYSFPS-ZSXPZZPQSA-N C=C([C@@H]1CC[C@]([C@@H](C1)Br)(C)O)C[C@@H]1[C@H](CC[C@]2([C@@H]1O2)C)C(=C)C InChI=1S/C20H31BrO2/c1-12(2)15-7-9-20(5)18(23-20)16(15)10-13(3)14-6-8-19(4,22)17(21)11-14/h14-18,22H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17-,18-,19+,20+/m1/s1 (1S,2R,4R)-2-bromo-1-methyl-4-[3-[(1R,2R,3S,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]prop-1-en-2-yl]cyclohexan-1-ol 382.15 10786187 BXGC0034104 stearonitrile C18H35N RHSBIGNQEIPSCT-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC#N InChI=1S/C18H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3 octadecanenitrile 265.28 12532 CHEMBL1871991 BXGC0034105 Pisiferin C20H28O GSLVTONCLQJXSA-GOSISDBHSA-N CC(c1cc2CC[C@@H]3C(=CCCC3(C)C)Cc2cc1O)C InChI=1S/C20H28O/c1-13(2)17-11-14-7-8-18-15(6-5-9-20(18,3)4)10-16(14)12-19(17)21/h6,11-13,18,21H,5,7-10H2,1-4H3/t18-/m1/s1 (6aS)-7,7-dimethyl-3-propan-2-yl-5,6,6a,8,9,11-hexahydrodibenzo[3,2-[7]annulen-2-ol 284.21 14587207 BXGC0034106 isobornyl isovalerate C15H26O2 MPYYVGIJHREDBO-JMSVASOKSA-N CC(CC(=O)O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C)C InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15+/m1/s1 [(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate 238.19 76957121 BXGC0034107 n.a C27H26O11 TXPZFODNQVHXLF-UJTAMASSSA-N Oc1cc(O[C@H]2OC[C@@H]([C@H]([C@@H]2OC(=O)c2ccc(cc2)O)O)O)c2c(c1)O[C@@H](CC2)c1ccc(c(c1)O)O InChI=1S/C27H26O11/c28-15-4-1-13(2-5-15)26(34)38-25-24(33)20(32)12-35-27(25)37-23-11-16(29)10-22-17(23)6-8-21(36-22)14-3-7-18(30)19(31)9-14/h1-5,7,9-11,20-21,24-25,27-33H,6,8,12H2/t20-,21-,24+,25-,27+/m0/s1 526.15 BXGC0034108 n.a C51H82O22 QBFOXISCLSPTBT-XGOQNVSWSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@@H](O[C@H]4CC[C@]5(C(=CC[C@H]6[C@H]5CC[C@@]5([C@@H]6C[C@@H]6[C@H]5[C@@H](C)[C@@]5(O6)CC[C@H](CO5)C)C)C4)C)[C@@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)O)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@ InChI=1S/C51H82O22/c1-20-8-13-51(65-18-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)67-45-40(61)37(58)35(56)31(70-45)19-64-48-44(38(59)33(54)22(3)66-48)72-47-42(63)39(60)43(30(17-53)69-47)71-46-41(62)36(57)34(55)29(16-52)6 1046.53 BXGC0034109 n.a C19H16NO4 AKFDXBUSIQARPC-UHFFFAOYSA-N COc1cc2c(cc1O)CCN1[C]2C=c2ccc3c(c2=C1)OCO3 InChI=1S/C19H16NO4/c1-22-18-8-13-12(7-16(18)21)4-5-20-9-14-11(6-15(13)20)2-3-17-19(14)24-10-23-17/h2-3,6-9,21H,4-5,10H2,1H3 323.12 BXGC0034110 Sabinene hydrate acetate C12H20O2 MYCFGFMJUUNKBN-RAMGSTBQSA-N CC(=O)O[C@@]1(C)CC[C@@]2(C1C2)C(C)C InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12-/m0/s1 [(1S,4S)-4-methyl-1-propan-2-yl-4-bicyclo[3.1.0]hexanyl] acetate 196.15 6427504 BXGC0034111 J3.574.989F C10H17N7O8S ARSXTTJGWGCRRR-LJRZAWCWSA-M N=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)OS(=O)(=O)O)C(=N)N[C@H]2COC(=N)[O-] InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/p-1/t3-,4-,5-,9-/m0/s1 394.08 132583446 BXGC0034112 2'-Nortiliacorinine C35H34N2O5 DOUULZLWVARYRD-SVBPBHIXSA-N COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN[C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-5-7-29(39-2)25(13-20)24-12-19(4-6-28(24)38)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1 562.25 14527219 CHEMBL2017490 BXGC0034113 n.a C16H22O4 QKESIZAEBRXOLV-GXDWLZFVSA-N C/C=C(/C(=O)Oc1cc(C)ccc1[C@](OC)(CO)C)\C InChI=1S/C16H22O4/c1-6-12(3)15(18)20-14-9-11(2)7-8-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3/b12-6+/t16-/m1/s1 278.15 BXGC0034114 n.a C17H22O3 CTFFVYUINIRCHH-BPLDGKMQSA-N CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C1C)Cc1c(C2(C)C)cco1 InChI=1S/C17H22O3/c1-10-7-12-8-16-13(5-6-19-16)17(3,4)14(12)9-15(10)20-11(2)18/h5-7,12,14-15H,8-9H2,1-4H3/t12-,14-,15-/m1/s1 [(4aR,6R,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-yl] acetate 274.16 23424935 BXGC0034115 nephelioside IV C48H80O17 PSMYLMVERYGQNX-VVDIZRGUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@H]([C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)C)OC)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H80O17/c1-43(2)13-15-48(22-51)16-14-46(6)23(24(48)18-43)9-10-28-45(5)12-11-30(44(3,4)29(45)17-31(59-8)47(28,46)7)63-42-39(65-41-37(58)35(56)33(54)26(19-49)61-41)38(34(55)27(20-50)62-42)64-40-36(57)32(53)25(52)21-60-40/h9,24-42,49-58H,10-22H2,1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6R,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(hydroxymethyl)-6-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4 928.54 21575018 CHEMBL448391 BXGC0034116 Ledebouriellol C20H22O7 KKDRQZCQNSHBHY-AVFOEOQDSA-N C/C=C(\C(=O)O[C@H]1Cc2c(OC1(C)C)cc1c(c2O)c(=O)cc(o1)CO)/C InChI=1S/C20H22O7/c1-5-10(2)19(24)26-16-7-12-14(27-20(16,3)4)8-15-17(18(12)23)13(22)6-11(9-21)25-15/h5-6,8,16,21,23H,7,9H2,1-4H3/b10-5-/t16-/m0/s1 [(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate 374.14 5318962 CHEMBL2059291 BXGC0034117 neoorthosiphol A C38H44O12 PBUZGANPVDYQRM-FRZINCLTSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)C)[C@H](C([C@@H]3C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)OC(=O)C)(C)C)O InChI=1S/C38H44O12/c1-8-24-27(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(41)28(48-21(3)40)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37-,38- [(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 10055454 CHEMBL525987 BXGC0034118 Hispidulin 7-O-beta-D-methylglucuronopyranoside C23H22O12 FAWDUWSALXIKNE-VLXBDIDVSA-N COC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H22O12/c1-31-20-14(34-23-19(29)17(27)18(28)21(35-23)22(30)32-2)8-13-15(16(20)26)11(25)7-12(33-13)9-3-5-10(24)6-4-9/h3-8,17-19,21,23-24,26-29H,1-2H3/t17-,18-,19+,21-,23+/m0/s1 methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylate 490.11 15219280 BXGC0034119 n.a C60H82O8 CZDJSGYCJMBBCA-VPIDKISOSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CCc1c3cc2O[C@]3(O)C(=O)C=C4C(=CC=C5[C@@]4(C)CC[C@@]4([C@]5(C)CC[C@@]5([C@H]4C[C@@](C)(CC5)C(=O)OC)C)C)[C@@]3(Oc2c1C)C)C)C InChI=1S/C60H82O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h16,18,3 930.6 21673606 BXGC0034120 n.a C12H20O2 HLHIVJRLODSUCI-USWWRNFRSA-N C[C@@H]1CC[C@H]([C@H](C1)OC(=O)C)C(=C)C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12+/m1/s1 [(1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl] acetate 196.15 14038452 BXGC0034121 MEGxp0_001841 C20H22O7 GDZUNXYZSHAMFN-DNBUSBATSA-N C/C=C(\C(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C2=C)/C=C(\C2=CC(=O)[C@]([C@@H]1O)(C)O2)/C)/C InChI=1S/C20H22O7/c1-6-9(2)18(23)26-16-15-11(4)19(24)25-13(15)7-10(3)12-8-14(21)20(5,27-12)17(16)22/h6-8,13,15-17,22H,4H2,1-3,5H3/b9-6-,10-7-/t13-,15-,16-,17+,20-/m0/s1 374.14 24011587 BXGC0034122 Futoquinol C21H22O5 AOZTYYBGNNXAOI-NTEUORMPSA-N C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C/c1ccc2c(c1)OCO2)/C InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+ 4-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one 354.15 5281817 CHEMBL498296 BXGC0034123 Eudesm-5-ene-1beta,4alpha-diol C15H26O2 AXHPSQVHJYJJBZ-NMFUWQPSSA-N CC([C@@H]1CC[C@@]2(C(=C1)[C@](C)(O)CC[C@H]2O)C)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h9-11,13,16-17H,5-8H2,1-4H3/t11-,13-,14-,15-/m1/s1 (1R,4R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-1,2,3,6,7,8-hexahydronaphthalene-1,4-diol 238.19 15431404 BXGC0034124 4-Methoxy-5-hydroxybisabola-2,10-diene-9-one C16H26O3 XQXANAYBQDKOBU-QSTLKDOJSA-N COC1(C)C=C[C@H](C[C@@H]1O)C(CC(=O)C=C(C)C)C InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3/t12?,13-,15+,16?/m1/s1 6-[(1R,5S)-5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one 266.19 5319444 BXGC0034125 Cetyl caprylate C24H48O2 DWMMZQMXUWUJME-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOC(=O)CCCCCCC InChI=1S/C24H48O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-26-24(25)22-20-18-8-6-4-2/h3-23H2,1-2H3 hexadecyl octanoate 368.37 448864 CNS BXGC0034126 Kaempferol 3-O-Rha(1-2)Glc 7-O-Rha C33H40O19 DDELFAUOHDSZJL-CPGGTDLHSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 740.22 10485148 50359311 CHEMBL1929027 BXGC0034127 24-Hydroperoxystigmasta-4,6,8(14),28-tetren-3-one C29H42O3 NQZFCGVSKVDIOM-DBMZJTKCSA-N OO[C@](C(C)C)(CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C=C InChI=1S/C29H42O3/c1-7-29(32-31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,24,26,31H,1,10-17H2,2-6H3/t20-,24-,26+,27+,28-,29+/m1/s1 (9R,10R,13R,17R)-17-[(2R,5S)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 438.31 101622423 BXGC0034128 Heptadec-8-Ene-4,6-Diyne-1,10-Diol C17H26O2 XOENZUAFVYYLIG-VMEIHUARSA-N CCCCCCC[C@@H](/C=C/C#CC#CCCCO)O InChI=1S/C17H26O2/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18/h12,15,17-19H,2-4,8,10-11,13-14,16H2,1H3/b15-12+/t17-/m0/s1 (E,10S)-heptadec-8-en-4,6-diyne-1,10-diol 262.19 11108150 50094267 CHEMBL138587 BXGC0034129 N2'-Methylisotetrandrine C39H45N2O6 KZQOMXKLASFQRY-JSOSNVBQSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[N+]([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)(C)C InChI=1S/C39H45N2O6/c1-40-16-14-27-22-36(44-6)38(45-7)39-37(27)30(40)18-25-10-13-32(42-4)34(20-25)46-28-11-8-24(9-12-28)19-31-29-23-35(47-39)33(43-5)21-26(29)15-17-41(31,2)3/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31+/m1/s1 637.33 15432817 BXGC0034130 MCULE-9260389828 C32H38O19 ULOAWPSYNSJWGI-FLSZNSENSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C32H38O19/c1-11-19(37)22(40)24(42)29(46-11)47-14-6-15(36)18-16(7-14)48-25(12-2-4-13(35)5-3-12)26(21(18)39)50-30-27(23(41)20(38)17(8-33)49-30)51-31-28(43)32(44,9-34)10-45-31/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3/t11-,17+,19-,20+,22+ 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 726.2 51136540 BXGC0034131 n.a C23H32O5 JNTNUSUPTSNMNJ-AGASROOCSA-N O=C[C@]12CC[C@@H](C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18-,19-,21+,22+,23-/m0/s1 388.22 BXGC0034132 n.a C19H28O7 YEMMVDQCVABATJ-AQKHGAECSA-N O[C@@H]1[C@H](C)[C@@H]2C(=O)O[C@H]3[C@@]2([C@H]([C@H]1O)[C@@]1(C)[C@H](O)[C@@H](O)CC(=C)[C@@H]1[C@H]3O)C InChI=1S/C19H28O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h7-16,20-24H,1,5H2,2-4H3/t7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,18+,19+/m1/s1 368.18 10067599 CHEMBL3317745 BXGC0034133 jasminoside T C21H34O11 AOMOJMFQSLZWRN-SDIOBWGASA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC[C@H]2C(=CC(=O)CC2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O11/c1-10-4-11(23)5-20(2,3)12(10)6-29-18-16(26)15(25)14(24)13(32-18)7-30-19-17(27)21(28,8-22)9-31-19/h4,12-19,22,24-28H,5-9H2,1-3H3/t12-,13+,14+,15-,16+,17-,18+,19+,21+/m0/s1 (4R)-4-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5,5-trimethylcyclohex-2-en-1-one 462.21 71552548 CHEMBL2316922 BXGC0034134 Gerberinside C16H18O8 DXBGTODWNFZHCD-URXAQBOPSA-N OC[C@@H]1O[C@H](Oc2cc(=O)oc3c2c(C)ccc3)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H18O8/c1-7-3-2-4-8-12(7)9(5-11(18)22-8)23-16-15(21)14(20)13(19)10(6-17)24-16/h2-5,10,13-17,19-21H,6H2,1H3/t10-,13-,14+,15-,16-/m0/s1 5-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 338.1 5317567 BXGC0034135 myricanol C21H26O5 SBGBAZQAEOWGFT-OAHLLOKOSA-N COc1c2cc(c(c1OC)O)CCCC[C@H](CCc1cc2c(O)cc1)O InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1 358.18 161779 CHEMBL2152654 BXGC0034136 Cassiaside C C26H30O14 JVWGLNARQPBBMZ-MYDOPKHDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cccc4c3c(O)c3c(c4)cc(oc3=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O14/c1-9-5-11-6-10-3-2-4-12(15(10)19(30)16(11)24(35)37-9)38-26-23(34)21(32)18(29)14(40-26)8-36-25-22(33)20(31)17(28)13(7-27)39-25/h2-6,13-14,17-18,20-23,25-34H,7-8H2,1H3/t13-,14-,17-,18-,20+,21+,22-,23-,25-,26-/m1/s1 10-hydroxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one 566.16 101617058 BXGC0034137 phenazine-1,6-dicarboxylate C14H8N2O4 MJALVONLCNWZHK-UHFFFAOYSA-N OC(=O)c1cccc2c1nc1cccc(c1n2)C(=O)O InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20) phenazine-1,6-dicarboxylic acid 268.05 193025 PXC CHEMBL1235512 BXGC0034138 (1aR,3R,4aS,7aE,9S,11aS)-1,1,3,6,9-Pentamethyl-4a,9-dihydroxy-1a,2,3,4,4a,7,9,10,11,11a-decahydro-1H-cyclopenta[a]cyclopropa[f]cycloundecene-4,7-dione C20H28O4 FBVWSXCVYVNYII-XPKHVHIMSA-N CC1=C[C@@]2(/C(=C\[C@@](C)(O)CC[C@H]3[C@@H](C[C@H](C2=O)C)C3(C)C)/C1=O)O InChI=1S/C20H28O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h9-11,13-14,23-24H,6-8H2,1-5H3/b15-10-/t11-,13+,14-,19+,20+/m1/s1 332.2 101346289 BXGC0034139 (Z)-2-Methyloct-3-en-2-ol C9H18O ACFQKNIZLQUKQA-FPLPWBNLSA-N CCCC/C=C\C(O)(C)C InChI=1S/C9H18O/c1-4-5-6-7-8-9(2,3)10/h7-8,10H,4-6H2,1-3H3/b8-7- (Z)-2-methyloct-3-en-2-ol 142.14 5366246 BXGC0034140 5,7-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-6-Methoxychromen-4-One C17H14O7 VCWFILUULGOFCD-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one 330.07 5469524 CHEMBL74838 BXGC0034141 n.a C22H32O5 UAUZSKBZFMNDSP-IZQZCUNUSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@H]([C@@H]1[C@H](C2)O)C)O)(C)C InChI=1S/C22H32O5/c1-12-14-7-9-26-17(14)10-15-19(12)16(24)11-22(25)20(3,4)8-6-18(21(15,22)5)27-13(2)23/h7,9,12,15-16,18-19,24-25H,6,8,10-11H2,1-5H3/t12-,15+,16+,18+,19+,21+,22-/m1/s1 376.22 BXGC0034142 Clematoside B C87H142O48 PWQNNTQPYHCJOG-YQDBTFIISA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC(=O)C34CCC5(C(=CCC6C5(C)CCC5C6(C)CCC(C5(C)C)O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O[C InChI=1S/C87H142O48/c1-29-44(94)50(100)58(108)74(120-29)130-67-38(24-91)125-77(64(114)56(67)106)132-66-36(22-89)123-71(61(111)54(66)104)118-27-39-48(98)52(102)60(110)78(127-39)135-81(115)87-18-16-82(3,4)20-32(87)31-10-11-42-84(7)14-13-43(83(5,6)41(84)12-1 [(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[(2R,3R,4S 1954.87 11968367 BXGC0034143 neovibsanin G C25H34O4 FJVYVOXCOKDRON-PILZABHWSA-N CC(=O)C[C@@H]1OCC2=C1[C@H](/C=C/OC(=O)C=C(C)C)[C@@]1(C[C@H]2[C@@H](CC1)C(=C)C)C InChI=1S/C25H34O4/c1-15(2)11-23(27)28-10-8-21-24-20(14-29-22(24)12-17(5)26)19-13-25(21,6)9-7-18(19)16(3)4/h8,10-11,18-19,21-22H,3,7,9,12-14H2,1-2,4-6H3/b10-8+/t18-,19-,21-,22-,25-/m0/s1 398.25 11188727 BXGC0034144 cis-chrysantheol C10H16O IRZWAJHUWGZMMT-YIZRAAEISA-N CC1=CC[C@H]2[C@@H]([C@@H]1C2(C)C)O InChI=1S/C10H16O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1 (1R,5S,7S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-7-ol 152.12 71361104 BXGC0034145 Marchantin B C28H24O6 NCHXANMHUQGJGW-UHFFFAOYSA-N Oc1c(O)ccc2c1Oc1cccc(c1)CCc1cc(O)c(c(c1)Oc1ccc(CC2)cc1)O InChI=1S/C28H24O6/c29-23-13-10-20-9-6-17-7-11-21(12-8-17)33-25-16-19(15-24(30)26(25)31)5-4-18-2-1-3-22(14-18)34-28(20)27(23)32/h1-3,7-8,10-16,29-32H,4-6,9H2 456.16 5319271 CHEMBL2040593 BXGC0034146 Ginsenoside Ro C48H76O19 NFZYDZXHKFHPGA-BPQKMSRTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3 956.5 160238 BXGC0034147 ailanthoidol C19H18O5 ZDQCRQVGMKIBPN-ONEGZZNKSA-N OC/C=C/c1cc2cc(oc2c(c1)OC)c1ccc(c(c1)OC)O InChI=1S/C19H18O5/c1-22-17-10-13(5-6-15(17)21)16-11-14-8-12(4-3-7-20)9-18(23-2)19(14)24-16/h3-6,8-11,20-21H,7H2,1-2H3/b4-3+ 4-[5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1-benzofuran-2-yl]-2-methoxyphenol 326.12 5316929 BXGC0034148 n.a C19H22O7 PPKSFEYKHZBQGA-XOTRNXFXSA-N O=C1C=C(C)C2=C(O)C(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C InChI=1S/C19H22O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7,10,12-15,21-23H,1-4H3/t7-,10-,12+,13-,14-,15-,18+,19+/m1/s1 362.14 BXGC0034149 lantaiursolic acid C35H56O5 VNSKBPUANWSMPF-NVCZMFLESA-N CC(CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C)C InChI=1S/C35H56O5/c1-21(2)20-27(36)40-26-14-15-31(6)24(30(26,4)5)13-16-33(8)25(31)11-10-23-28-34(9,39)22(3)12-17-35(28,29(37)38)19-18-32(23,33)7/h10,21-22,24-26,28,39H,11-20H2,1-9H3,(H,37,38)/t22-,24?,25-,26+,28+,31+,32-,33-,34-,35+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 556.41 192487 BXGC0034150 Dihydrorobinetin C15H12O7 VSJCDPYIMBSOKN-CABCVRRESA-N Oc1ccc2c(c1)O[C@H]([C@@H](C2=O)O)c1cc(O)c(c(c1)O)O InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m1/s1 (2S,3S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one 304.06 17751005 CHEMBL1163000 BXGC0034151 n.a C10H17N7O9S CETRDCWBMBILAL-PWGUHOTASA-M N=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)OS(=O)(=O)O)C(=N)N([C@H]2COC(=N)[O-])O InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/p-1/b12-7+/t3-,4-,5-,9-/m0/s1 410.07 BXGC0034152 Piperitone oxide C10H16O2 IAFONZHDZMCORS-SFGNSQDASA-N CC([C@@H]1CC[C@]2([C@@H](C1=O)O2)C)C InChI=1S/C10H16O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h6-7,9H,4-5H2,1-3H3/t7-,9+,10-/m0/s1 (1S,3S,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one 168.12 6430796 BXGC0034153 n.a C24H26O7 KCMPFWGUVNEDHW-SFHVURJKSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C[C@@H](C(O2)(C)C)O InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3/t18-/m0/s1 (3S)-3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one 426.17 92448128 BXGC0034154 n.a C9H12O3 DUIFRYBBRGMHII-MAUMQABQSA-N O[C@]12CO[C@@H]3[C@@H]2[C@@H](C=C1)CCO3 InChI=1S/C9H12O3/c10-9-3-1-6-2-4-11-8(7(6)9)12-5-9/h1,3,6-8,10H,2,4-5H2/t6-,7-,8+,9-/m0/s1 168.08 BXGC0034155 anhydromarmeline C22H23NO2 QBZNVFGBZZATNO-BMCDEEFISA-N OC(=N/C=C/c1ccc(cc1)OCC=C(C)C)/C=C/c1ccccc1 InChI=1S/C22H23NO2/c1-18(2)15-17-25-21-11-8-20(9-12-21)14-16-23-22(24)13-10-19-6-4-3-5-7-19/h3-16H,17H2,1-2H3,(H,23,24)/b13-10+,16-14+ (E)-N-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-3-phenylprop-2-enamide 333.17 44579695 CHEMBL490179 BXGC0034156 n.a C22H22O11 XLQFMBLUUSGXQY-NPQVZWJISA-N COc1cc(ccc1O)c1oc2cc(O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)cc(c2c(=O)c1O)O InChI=1S/C22H22O11/c1-8-16(25)18(27)20(29)22(31-8)32-10-6-12(24)15-14(7-10)33-21(19(28)17(15)26)9-3-4-11(23)13(5-9)30-2/h3-8,16,18,20,22-25,27-29H,1-2H3/t8-,16-,18+,20-,22+/m0/s1 462.12 BXGC0034157 CYCLOBUTANE C4H8 PMPVIKIVABFJJI-UHFFFAOYSA-N C1CCC1 InChI=1S/C4H8/c1-2-4-3-1/h1-4H2 cyclobutane 56.06 9250 BXGC0034158 n.a C35H54O14 CTUMEDNKKYORKA-OFHLXABISA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CCOC1=O)C)CO)O)O InChI=1S/C35H54O14/c1-16-28(24(38)26(40)31(43)46-16)49-32-27(41)25(39)29(23(14-36)48-32)47-18-5-10-34(15-37)17(13-18)3-4-22-21(34)6-9-33(2)20(7-11-35(22,33)44)19-8-12-45-30(19)42/h8,16-18,20-29,31-32,36-41,43-44H,3-7,9-15H2,1-2H3/t16-,17-,18+,20-,21+,22-, 698.35 BXGC0034159 n.a C17H28O FQFKCVPCTWTEDI-IRXDYDNUSA-N C=CCCCCC[C@@H]1O[C@H]1CC=CCC=CCC InChI=1S/C17H28O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4-5,7,11,13,16-17H,2-3,6,8-10,12,14-15H2,1H3/t16-,17-/m0/s1 248.21 BXGC0034160 n.a C15H24BrClO PLEMXKZODYSLBL-DHMWGJHJSA-N O[C@@H]1CC(=C)[C@]2(C(C1)(C)C)CC[C@]([C@H](C2)Br)(C)Cl InChI=1S/C15H24BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,17)12(16)9-15/h11-12,18H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m1/s1 334.07 BXGC0034161 senkyunolide B C12H12O3 XLFDJKJEYMKLJX-YFHOEESVSA-N CCC/C=C/1\OC(=O)c2c1cccc2O InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7- (3Z)-3-butylidene-7-hydroxy-2-benzofuran-1-one 204.08 5281559 BXGC0034162 Flemingsin C26H28O6 HTHLDJJBNQWUJJ-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C InChI=1S/C26H28O6/c1-14(2)6-9-17-23(28)18(10-7-15(3)4)26-22(24(17)29)25(30)19(13-32-26)16-8-11-20(27)21(12-16)31-5/h6-8,11-13,27-29H,9-10H2,1-5H3 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one 436.19 15719494 50442402 CHEMBL2442946 BXGC0034163 n.a C76H66O38 MNUFDPQNIFVXAU-FHMJLNRNSA-N CC(=O)Oc1cc2O[C@H](c3cc(OC(=O)C)c(c(c3)OC(=O)C)OC(=O)C)[C@@H]([C@H](c2c(c1)OC(=O)C)c1c(OC(=O)C)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C InChI=1S/C76H66O38/c1-29(77)95-49-25-52(97-31(3)79)64-53(26-49)111-68(46-19-57(101-35(7)83)71(108-42(14)90)58(20-46)102-36(8)84)74(114-76(94)48-23-61(105-39(11)87)73(110-44(16)92)62(24-48)106-40(12)88)66(64)65-54(98-32(4)80)28-51(96-30(2)78)50-27-63(112-7 1586.32 BXGC0034164 Aristophyllide A C32H31NO8 XXQZGCCUBVSBKJ-ZUECTMELSA-N O=CC(=C)[C@@H]1C(=CCC[C@]1(C)C=C)C[C@@H](OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)N(=O)=O)C InChI=1S/C32H31NO8/c1-6-32(4)12-8-9-20(29(32)18(2)16-34)13-19(3)41-31(35)23-15-26-30(40-17-39-26)28-21-10-7-11-25(38-5)22(21)14-24(27(23)28)33(36)37/h6-7,9-11,14-16,19,29H,1-2,8,12-13,17H2,3-5H3/t19-,29+,32-/m0/s1 [(2S)-1-[(5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate 557.2 10840539 CHEMBL449419 BXGC0034165 Piperchabamide A C14H15NO2 GUEXEBNXDLFLBU-UHFFFAOYSA-N O=C(N1CCC=CC1=O)CCc1ccccc1 InChI=1S/C14H15NO2/c16-13-8-4-5-11-15(13)14(17)10-9-12-6-2-1-3-7-12/h1-4,6-8H,5,9-11H2 1-(3-phenylpropanoyl)-2,3-dihydropyridin-6-one 229.11 44453778 CHEMBL270831 BXGC0034166 [(1R)-1-(5,8-Dihydroxy-1,4-Dioxonaphthalen-2-Yl)-4-Methylpent-3-Enyl] Propanoate C19H20O6 DLBQFLWCDFTEQG-OAHLLOKOSA-N CCC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C19H20O6/c1-4-16(23)25-15(8-5-10(2)3)11-9-14(22)17-12(20)6-7-13(21)18(17)19(11)24/h5-7,9,15,20-21H,4,8H2,1-3H3/t15-/m1/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate 344.13 153984 CHEMBL8951 BXGC0034167 Xanthocerin C13H12O5 UTIAKKYPXWEEIG-UHFFFAOYSA-N O=C1C=C(C)C2C(O1)Cc1c(O2)cc(cc1O)O InChI=1S/C13H12O5/c1-6-2-12(16)17-11-5-8-9(15)3-7(14)4-10(8)18-13(6)11/h2-4,11,13-15H,5H2,1H3 7,9-dihydroxy-4-methyl-10,10a-dihydro-4aH-pyrano[3,2-b]chromen-2-one 248.07 5315332 BXGC0034168 n.a C34H40O8 PSPHEZYRWQNMDW-YXGUUHIUSA-N CO[C@@H]1[C@H]2C[C@H]3[C@@]4([C@H]1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=CC(O4)(C)C)[C@](C2=O)(C/C=C(/C=O)\C)OC3(C)C InChI=1S/C34H40O8/c1-17(2)9-10-20-27-19(12-13-31(4,5)40-27)25(36)23-26(37)24-29(39-8)21-15-22-32(6,7)42-33(30(21)38,14-11-18(3)16-35)34(22,24)41-28(20)23/h9,11-13,16,21-22,24,29,36H,10,14-15H2,1-8H3/b18-11+/t21-,22-,24+,29-,33-,34-/m1/s1 576.27 BXGC0034169 13-Acetoxylbrevifoliol C33H42O10 FEKNEDAFAFLREE-USPMZCCWSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)[C@@H](OC(=O)C)C[C@](C2(C)C)(C[C@H]2[C@@]1(C)[C@H](C[C@@H](C2=C)O)OC(=O)c1ccccc1)O InChI=1S/C33H42O10/c1-17-23-15-33(39)16-25(40-19(3)34)18(2)27(31(33,6)7)28(41-20(4)35)29(42-21(5)36)32(23,8)26(14-24(17)37)43-30(38)22-12-10-9-11-13-22/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1 598.28 5321337 BXGC0034170 Verussustilbene C15H14O5 VXLRGWYITQYDOS-NSCUHMNNSA-N COc1c(O)ccc(c1O)/C=C/c1cc(O)cc(c1)O InChI=1S/C15H14O5/c1-20-15-13(18)5-4-10(14(15)19)3-2-9-6-11(16)8-12(17)7-9/h2-8,16-19H,1H3/b3-2+ 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol 274.08 5315205 BXGC0034171 2,6-Dimethyl-10-methylene-12-oxatricyclo[7.3.1.0(1,6)]tridec-2-ene C15H22O VBXNDZXATCMJKH-UHFFFAOYSA-N C=C1COC23CC1CCC3(C)CCC=C2C InChI=1S/C15H22O/c1-11-10-16-15-9-13(11)6-8-14(15,3)7-4-5-12(15)2/h5,13H,1,4,6-10H2,2-3H3 218.17 579073 BXGC0034172 Melannin C16H12O5 HUGUGFBIYQBLCS-UHFFFAOYSA-N COc1cc2oc(=O)cc(c2cc1O)c1ccc(cc1)O InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 6-hydroxy-4-(4-hydroxyphenyl)-7-methoxychromen-2-one 284.07 442808 CHEMBL2397755 BXGC0034173 n.a C5H8N2O5 FNXJKVNOUQAQMB-UWTATZPHSA-N NC[C@H](C(=O)O)NC(=O)C(=O)O InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m1/s1 (2R)-3-amino-2-(oxaloamino)propanoic acid 176.04 121488562 BXGC0034174 10-Acetoxytaxine B C35H47NO9 NSEYWVWJDRQTET-QEMDYZRUSA-N O=C(CC(c1ccccc1)N(C)C)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@]1(O)CC(=O)C(=C([C@H]([C@@H]2O)OC(=O)C)C1(C)C)C)C InChI=1S/C35H47NO9/c1-19-25(39)18-35(42)32(44-22(4)38)29-20(2)26(45-27(40)17-24(36(8)9)23-13-11-10-12-14-23)15-16-34(29,7)31(41)30(43-21(3)37)28(19)33(35,5)6/h10-14,24,26,29-32,41-42H,2,15-18H2,1,3-9H3/t24?,26-,29-,30+,31-,32-,34+,35+/m0/s1 625.33 5315177 BXGC0034175 n.a C20H32O5 GLUUDKFJKAARFN-CNDURKJHSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)[C@H]3O)O)C InChI=1S/C20H32O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-17,21-25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,16+,17+,18+,19+,20-/m0/s1 352.22 90670209 CHEMBL3233967 BXGC0034176 n.a C11H16O6S QTWLWUITDYCWPC-SNVBAGLBSA-M CC[C@@H](S(=O)(=O)O)c1cc(OC)c(c(c1)OC)[O-] InChI=1S/C11H16O6S/c1-4-10(18(13,14)15)7-5-8(16-2)11(12)9(6-7)17-3/h5-6,10,12H,4H2,1-3H3,(H,13,14,15)/p-1/t10-/m1/s1 275.06 BXGC0034177 Phaeseic acid C15H20O5 IZGYIFFQBZWOLJ-UWXFGITNSA-N OC(=O)/C=C(/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)\C InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6+/t13-,14-,15+/m1/s1 (2E,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid 280.13 14525182 BXGC0034178 7-Hydroxy-3',4',6,8-Tetrtamethoxyflavone C19H18O7 ORHYNAPTVRQMKM-UHFFFAOYSA-N COc1ccc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2)OC)O InChI=1S/C19H18O7/c1-22-13-6-5-10(7-15(13)23-2)14-9-12(20)11-8-16(24-3)17(21)19(25-4)18(11)26-14/h5-9,21H,1-4H3 2-(3,4-dimethoxyphenyl)-7-hydroxy-6,8-dimethoxychromen-4-one 358.11 72204299 CHEMBL2409234 BXGC0034179 Secotenuifolide A C31H58O4 RTQSGVCMOOHGNW-DHDJNVLLSA-N CCCCCCCCCCCCCCCCCCCCCCCC/C=C(\[C@H](C(=O)C)O)/C(=O)OC InChI=1S/C31H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31(34)35-3)30(33)28(2)32/h27,30,33H,4-26H2,1-3H3/b29-27+/t30-/m0/s1 methyl (E)-2-[(1R)-1-hydroxy-2-oxopropyl]heptacos-2-enoate 494.43 44557566 CHEMBL1078158 BXGC0034180 Subspicatin L C20H28O5 ZKTLRZDTNYOLPZ-ACEIYJSQSA-N C/C=C(\C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@H]1C[C@]1(O)OC(=O)C(=C1C2)C)C)C)/C InChI=1S/C20H28O5/c1-6-11(2)17(21)24-16-8-7-12(3)19(5)9-14-13(4)18(22)25-20(14,23)10-15(16)19/h6,12,15-16,23H,7-10H2,1-5H3/b11-6-/t12-,15-,16+,19+,20-/m0/s1 [(4aR,5S,8R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate 348.19 101548941 BXGC0034181 n.a C28H36O7 YXXPBOWOTJYHAD-MWCHXSMVSA-N O=C(O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C)CCC(=O)O InChI=1S/C28H36O7/c1-26-11-9-18(34-25(32)8-6-23(29)30)13-17(26)4-5-20-19(26)10-12-27(2)21(14-22-28(20,27)35-22)16-3-7-24(31)33-15-16/h3,7,15,17-22H,4-6,8-14H2,1-2H3,(H,29,30)/t17-,18+,19+,20-,21-,22-,26+,27-,28-/m1/s1 484.25 BXGC0034182 Isogeraniol C10H18O DTHIOPUFUOMHAY-POHAHGRESA-N OCC/C(=C\CC=C(C)C)/C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6- (3Z)-3,7-dimethylocta-3,6-dien-1-ol 154.14 5362876 BXGC0034183 Monascin C21H26O5 XXKNHBAFFJINCK-RVEJDSBJSA-N CCCCCC(=O)[C@H]1C(=O)O[C@@]2([C@@H]1CC1=C(C2=O)COC(=C1)/C=C/C)C InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1 (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione 358.18 12118082 CHEMBL1215463 BXGC0034184 ISONAAMINE A C17H17N3O2 RMJPULKXRISLLW-UHFFFAOYSA-N Oc1ccc(cc1)Cc1[nH]c(=N)n(c1)Cc1ccc(cc1)O InChI=1S/C17H17N3O2/c18-17-19-14(9-12-1-5-15(21)6-2-12)11-20(17)10-13-3-7-16(22)8-4-13/h1-8,11,21-22H,9-10H2,(H2,18,19) 4-[[2-amino-1-[(4-hydroxyphenyl)methyl]imidazol-4-yl]methyl]phenol 295.13 11087724 BXGC0034185 n.a C14H18O9 MVFYXXNAFZRZAM-RBQFQAMWSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2CC(=O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C14H18O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-8-2-1-7(16)3-6(8)4-10(17)18/h1-3,9,11-16,19-21H,4-5H2,(H,17,18)/t9-,11+,12+,13+,14-/m0/s1 330.1 BXGC0034186 n.a C13H20O3 QMXLZUOHZGYGDY-XQBZDOOFSA-N CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@]1(C)O)O InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6-,10-,13-/m0/s1 224.14 CHEMBL2392401 BXGC0034187 harpagide C15H24O10 XUWSHXDEJOOIND-HZIDLYDXSA-N OC[C@H]1O[C@@H](OC2OC=C[C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13?,14+,15-/m1/s1 (4aS,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol 364.14 101286236 BXGC0034188 n.a C19H26O6 RHXXBQHEZAHGGS-KVTLCBEYSA-N O[C@@H]1CC(=C)[C@@H]2[C@]([C@H]1O)(C)[C@@H]1[C@H](O)[C@H]3OC(=O)[C@@H]([C@]1(C(=O)C2)C)[C@@H]3C InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h8-10,12-16,20,22-23H,1,5-6H2,2-4H3/t8-,9+,10+,12-,13+,14-,15-,16-,18+,19+/m0/s1 350.17 BXGC0034189 (Z)-Isogeranicacid C10H16O2 LYZWBENYAKKYLM-TWGQIWQCSA-N OC(=O)C/C(=C\CC=C(C)C)/C InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5-6H,4,7H2,1-3H3,(H,11,12)/b9-6- (3Z)-3,7-dimethylocta-3,6-dienoic acid 168.12 15109116 BXGC0034190 (+)-(S)-N-Propionylcaaverine C20H21NO3 WXLUSLCMVPMWTR-HNNXBMFYSA-N CCC(=O)N1CCc2c3[C@@H]1Cc1ccccc1c3c(c(c2)OC)O InChI=1S/C20H21NO3/c1-3-17(22)21-9-8-13-11-16(24-2)20(23)19-14-7-5-4-6-12(14)10-15(21)18(13)19/h4-7,11,15,23H,3,8-10H2,1-2H3/t15-/m0/s1 1-[(6aS)-1-hydroxy-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-yl]propan-1-one 323.15 52937889 BXGC0034191 Sagittin C18H14O7 ICUTWTIGUGEDEI-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc2c(c1)OCO2 InChI=1S/C18H14O7/c1-21-15-7-14-16(17(20)18(15)22-2)10(19)6-12(25-14)9-3-4-11-13(5-9)24-8-23-11/h3-7,20H,8H2,1-2H3 2-(1,3-benzodioxol-5-yl)-5-hydroxy-6,7-dimethoxychromen-4-one 342.07 5321057 BXGC0034192 Sphaerobioside acetate C41H44O21 YZCUKNHEZJTCLY-CYPMYLNHSA-N CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)CO[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C41H44O21/c1-17-34(55-19(3)43)36(57-21(5)45)38(59-23(7)47)40(53-17)52-16-31-35(56-20(4)44)37(58-22(6)46)39(60-24(8)48)41(62-31)61-27-13-29(49)32-30(14-27)51-15-28(33(32)50)25-9-11-26(12-10-25)54-18(2)42/h9-15,17,31,34-41,49H,16H2,1-8H3/t17-,31-,3 [(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-acetyloxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate 872.24 101773877 BXGC0034193 wogonin 7-O-glucoside C22H22O10 YLOZPZMPWNUOJV-DRASZATQSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2OC)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-29-20-14(31-22-19(28)18(27)17(26)15(9-23)32-22)8-12(25)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-8,15,17-19,22-23,25-28H,9H2,1H3/t15-,17-,18+,19-,22-/m1/s1 5-hydroxy-8-methoxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 51136398 BXGC0034194 Turricolol E C21H30O3 SNVNUOWZKGGIRP-ASKQTUSVSA-N OC/C(=C\CC/C(=C/Cc1cc(O)ccc1O)/C)/CCC=C(C)C InChI=1S/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3/b17-10+,18-9- 2-[(2E,6Z)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl]benzene-1,4-diol 330.22 5281861 BXGC0034195 Solanesol C45H74O AFPLNGZPBSKHHQ-UHFFFAOYSA-N OCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C)C InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3 3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol 630.57 83218 CHEMBL3186547 BXGC0034196 Kadsuranin C23H28O6 RTZKSTLPRTWFEV-QWHCGFSZSA-N COc1cc2C[C@H](C)[C@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1 400.19 174277 CHEMBL513752 BXGC0034197 pyridoxine-P C8H12NO6P WHOMFKWHIQZTHY-UHFFFAOYSA-L [O-]c1c(CO)c(COP(=O)(O)[O-])cnc1C InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2 [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl phosphate 247.02 24794348 BXGC0034198 pyridoxine 5-phosphate C8H12NO6P WHOMFKWHIQZTHY-UHFFFAOYSA-N OCc1c(cnc(c1O)C)COP(=O)(O)O InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14) [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate 249.04 1055 DB02209 PXP BXGC0034199 OBLONGANOSIDE M C41H66O14 SLDDOPKHRWHRBZ-PRKVZQOTSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3[C@@H](C(CC2)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O14/c1-36(2)13-15-41(35(51)55-34-31(49)29(47)28(46)22(17-42)53-34)16-14-39(5)20(26(41)32(36)50)7-8-24-37(3)11-10-25(54-33-30(48)27(45)21(44)18-52-33)38(4,19-43)23(37)9-12-40(24,39)6/h7,21-34,42-50H,8-19H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahy 782.45 76315518 CHEMBL2253401 BXGC0034200 (4R,4As,6As,6Br,8Ar,11S,12As,12Bs,14As,14Bs)-8A,11-Bis(Hydroxymethyl)-4,4A,6B,11,12B,14A-Hexamethylicosahydropicen-3(4H)-One C30H50O3 ZMSNKXDPESNSSS-SZZHBACVSA-N OC[C@@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)CO InChI=1S/C30H50O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h20,22-24,31-32H,7-19H2,1-6H3/t20-,22+,23-,24-,25-,26+,27-,28+,29-,30+/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,11S,12aS,14aS,14bS)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 458.38 21636461 CHEMBL523812 BXGC0034201 5,7,4'-Trihydroxy-8-methoxyflavanone C16H14O6 OJCCBPWPNVUJFG-UHFFFAOYSA-N COc1c(O)cc(c2c1OC(CC2=O)c1ccc(cc1)O)O InChI=1S/C16H14O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-2-4-9(17)5-3-8/h2-6,13,17-18,20H,7H2,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxy-2,3-dihydrochromen-4-one 302.08 42608119 BXGC0034202 n.a C24H26O8 PCBBMDQLBUYDDZ-OLKDSNBSSA-N O=C1C=C2C(=CC(=O)[C@@]3([C@@H]([C@@]42OC4)C[C@]2(C)C(=O)O[C@H]4[C@@H]2[C@@H]3C(=O)[C@H](O4)C)C)C(O1)(C)C InChI=1S/C24H26O8/c1-10-18(27)16-17-19(30-10)31-20(28)22(17,4)8-13-23(16,5)14(25)6-11-12(24(13)9-29-24)7-15(26)32-21(11,2)3/h6-7,10,13,16-17,19H,8-9H2,1-5H3/t10-,13+,16-,17+,19+,22+,23+,24-/m1/s1 442.16 BXGC0034203 (1S,2R,4S)-Borneol beta-D-glucopyranoside C16H28O6 JMCFZBXJPGDESD-CQXYJALYSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C([C@]2(C)CC3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O6/c1-15(2)8-4-5-16(15,3)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,13+,14-,16+/m0/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol 316.19 21631069 BXGC0034204 Epoxydihydrolinalool C10H20O2 ZSIHHIBGUWREKL-UHFFFAOYSA-N CCC1(C)CCC(O1)C(O)(C)C InChI=1S/C10H20O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h8,11H,5-7H2,1-4H3 2-(5-ethyl-5-methyloxolan-2-yl)propan-2-ol 172.15 5317140 BXGC0034205 Neoisolongifolene-8-ol C15H24O RJQXTBGTCWRVIX-UHFFFAOYSA-N OC1CCC(C2=CC3C(C12CC3)(C)C)(C)C InChI=1S/C15H24O/c1-13(2)7-6-12(16)15-8-5-10(9-11(13)15)14(15,3)4/h9-10,12,16H,5-8H2,1-4H3 220.18 596452 BXGC0034206 pyridoxamine phosphate C8H13N2O5P ZMJGSOSNSPKHNH-UHFFFAOYSA-N NCc1c(COP(=O)(O)O)cnc(c1O)C InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) [4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate 248.06 1053 DB02142 PMP CHEMBL1235353 BXGC0034207 n.a C20H21NO6 DPRSKEMBOBQDJV-WSTZPKSXSA-N COc1cc2CCN([C@H]3[C@H](c2cc1O)O[C@@H](O)c1c3ccc2c1OCO2)C InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3/t17-,18+,20-/m1/s1 371.14 BXGC0034208 3-Aminophenol C6H7NO CWLKGDAVCFYWJK-UHFFFAOYSA-N Nc1cccc(c1)O InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2 3-aminophenol 109.05 11568 K5V 50428384 CHEMBL269755 BXGC0034209 n.a C51H82O23 SURJRRNAHMWJFW-YPPICOEWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-39(62)37(60)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-40(63)36(59)32(55)21(2)66-45)42(35(58)30(18-54)70-47)71-46-41(64)38(61)34(57)29(17-5 1062.52 BXGC0034210 Japonicumin D C13H24O3 MNJZVIWXEFIIPW-CCJOIDDDSA-N O[C@H]1C[C@H](O)[C@@]2([C@@H]([C@H]1O)C(C)(C)CCC2)C InChI=1S/C13H24O3/c1-12(2)5-4-6-13(3)9(15)7-8(14)10(16)11(12)13/h8-11,14-16H,4-7H2,1-3H3/t8-,9-,10-,11-,13+/m0/s1 (1R,2S,4S,4aS,8aS)-4a,8,8-trimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,2,4-triol 228.17 16080348 BXGC0034211 n.a C29H35NO7 PWHBDZKTABFTQX-MUQIVTCVSA-N CC(=O)OC([C@@]1(O)O[C@@]2(CC1=O)C(=O)CC[C@@]1([C@]2(O)CC[C@H]2[C@@]1(C)c1[nH]c3c(c1C2)cccc3)C)(C)C InChI=1S/C29H35NO7/c1-16(31)36-24(2,3)29(35)22(33)15-27(37-29)21(32)11-12-25(4)26(5)17(10-13-28(25,27)34)14-19-18-8-6-7-9-20(18)30-23(19)26/h6-9,17,30,34-35H,10-15H2,1-5H3/t17-,25+,26+,27+,28-,29+/m1/s1 509.24 BXGC0034212 Alismol C15H24O BUPJOLXWQXEJSQ-ZNMIVQPWSA-N C=C1CCC(=C[C@@H]2[C@H]1CC[C@]2(C)O)C(C)C InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14+,15-/m0/s1 (1S,3aR,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol 220.18 11790742 BXGC0034213 herbertenediol C15H22O2 GPNWEPCCGRBHED-OAHLLOKOSA-N Cc1cc(O)c(c(c1)[C@@]1(C)CCCC1(C)C)O InChI=1S/C15H22O2/c1-10-8-11(13(17)12(16)9-10)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3/t15-/m1/s1 5-methyl-3-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol 234.16 10014270 BXGC0034214 n.a C34H44O6 RSYBDKVKKWQWED-ABZIKEFHSA-N C/C(=C\C=C\C=C\C=C/1\C=C(C(=O)O1)/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O InChI=1S/C34H44O6/c1-23(14-15-28-30(2,3)19-25(35)21-32(28,6)38)12-10-8-9-11-13-27-18-24(29(37)39-27)16-17-34-31(4,5)20-26(36)22-33(34,7)40-34/h8-14,16-18,25-26,35-36,38H,19-22H2,1-7H3/b10-8+,11-9+,17-16+,23-12+,27-13-/t15-,25-,26-,32+,33+,34-/m0/s1 548.31 BXGC0034215 n.a C21H25NO5 NRVPTPWNYPSGNM-PBNMYXCRSA-N O=C1C[C@@]2(C)CN([C@@H]3[C@@]4(C1)[C@@H]2C(=O)OC(=O)[C@]12[C@H]4C[C@H]([C@H]([C@H]31)O)C(=C)C2)C InChI=1S/C21H25NO5/c1-9-5-20-12-4-11(9)14(24)13(20)16-21(12)7-10(23)6-19(2,8-22(16)3)15(21)17(25)27-18(20)26/h11-16,24H,1,4-8H2,2-3H3/t11-,12+,13+,14+,15+,16-,19-,20+,21+/m0/s1 371.17 BXGC0034216 dipsacus saponin B C59H96O26 XFQHPZLNJGZIIH-DELHDUSRSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3(C(C2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@ InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)48(77-24)84-46-41(70)35(64)25(2)78-52(46)85-47-45(83-50-44(73)40(69)37(66)29(21-61)80-50)30(81-49-43(72)39(68)36(65)28(20-60)79-49)22-76-51(47)82-33-12-13-55(5)31(56(33,6)23-62)11-14-58(8)32(55)10-9-26-27-19-54(3 (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3, 1220.62 3081325 BXGC0034217 Decinine C26H31NO5 CUPVWBKZXUQNOL-DKTYTTGXSA-N COc1cc2c(cc1OC)C1C[C@@H](OC(=O)CCc3cc2c(O)cc3)CC2N1CCCC2 InChI=1S/C26H31NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6,8,11,14-15,17-18,22,28H,3-5,7,9-10,12-13H2,1-2H3/t17?,18-,22?/m0/s1 437.22 5316415 BXGC0034218 Hispaglabridin A C25H30O4 HEHXVJXTDHVOBI-UHFFFAOYSA-N CC(=CCc1c(O)ccc(c1O)C1COc2c(C1)ccc1c2CCC(O1)(C)C)C InChI=1S/C25H30O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-10,17,26-27H,7,11-14H2,1-4H3 4-(8,8-dimethyl-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-3-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol 394.21 5318056 BXGC0034219 Nigrolineaxanthone T C19H20O7 KWHHTRSOMASIJT-UHFFFAOYSA-N COc1cc(O)c2c(c1CCC(O)(C)C)oc1c(c2=O)ccc(c1O)O InChI=1S/C19H20O7/c1-19(2,24)7-6-9-13(25-3)8-12(21)14-15(22)10-4-5-11(20)16(23)18(10)26-17(9)14/h4-5,8,20-21,23-24H,6-7H2,1-3H3 1,5,6-trihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one 360.12 11559542 CHEMBL565010 BXGC0034220 Tecomoside C16H24O10 FGGWCLCZRVUDMA-MKGSRXBDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@H](C)[C@H](C3)O)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-6-8(19)2-16(23)7(3-17)5-24-14(10(6)16)26-15-13(22)12(21)11(20)9(4-18)25-15/h3,5-6,8-15,18-23H,2,4H2,1H3/t6-,8-,9+,10-,11+,12-,13+,14-,15-,16-/m0/s1 (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde 376.14 101701631 BXGC0034221 1-Epilupinine C10H19NO HDVAWXXJVMJBAR-YHMJZVADSA-N OC[C@H]1CCCN2C1CCCC2 InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10?/m1/s1 [(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanol 169.15 6432467 BXGC0034222 grayanotoxin I C22H36O7 NXCYBYJXCJWMRY-RSJQAJMGSA-N CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@@H](O)[C@]1([C@H]([C@]3(C)O)C[C@@H](C1(C)C)O)O)C[C@@]2(C)O InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12?,13-,14-,15-,16+,17+,19+,20+,21?,22-/m0/s1 412.25 20842 BXGC0034223 (-)-(7R,8R)-4,5-Methylenedioxy-3,3',5'-Trimethoxy-7-Hydroxy-1'-Allyl-8-O-4'-Neolignan C22H26O7 BKBJBGBNWACESC-XCLFUZPHSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c2c(c1)OCO2)O)C InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6,8-11,13,20,23H,1,7,12H2,2-5H3/t13-,20+/m1/s1 (1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol 402.17 76324797 CHEMBL3105534 BXGC0034224 aceroketoside C30H38O12 CMJPNYIQFRFOER-QYNXVBASSA-N OC[C@]1(O)CO[C@@H]([C@@H]1O)OC[C@@H]1O[C@H](O[C@H]2CCCCc3ccc(c(c3)Oc3ccc(CC2)cc3)O)[C@@H](C(=O)[C@H]1O)O InChI=1S/C30H38O12/c31-15-30(37)16-39-29(27(30)36)38-14-23-24(33)25(34)26(35)28(42-23)41-19-4-2-1-3-18-8-12-21(32)22(13-18)40-20-10-6-17(5-9-19)7-11-20/h6-8,10-13,19,23-24,26-29,31-33,35-37H,1-5,9,14-16H2/t19-,23-,24-,26+,27-,28-,29-,30-/m0/s1 590.24 101215331 BXGC0034225 Octahydro-6alpha-bromo-5beta,8abeta-dimethyl-3beta-(1-methylethenyl)naphthalen-4abeta(8aH)-ol C15H25BrO NEMATSQLHIPWPF-QRTUWBSPSA-N CC(=C)[C@@H]1CC[C@@]2([C@@](C1)(O)[C@@H](C)[C@@H](CC2)Br)C InChI=1S/C15H25BrO/c1-10(2)12-5-7-14(4)8-6-13(16)11(3)15(14,17)9-12/h11-13,17H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-/m0/s1 (3R,4R,4aS,6R,8aS)-3-bromo-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol 300.11 21773756 BXGC0034226 EthylLinoleate C20H36O2 FMMOOAYVCKXGMF-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCC(=O)OCC InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3 ethyl octadeca-9,12-dienoate 308.27 11001 BXGC0034227 Beta-Hydroxyisovalerylshikonin C21H24O7 MXANJRGHSFELEJ-MRXNPFEDSA-N O=C(CC(O)(C)C)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m1/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate 388.15 479502 CHEMBL397309 BXGC0034228 (6R,9S)-3-Oxo-alpha-ionol glucoside C19H30O7 SZOPSAFLRCYJCX-RBOSQNBPSA-N OC[C@H]1O[C@@H](O[C@H](/C=C/[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13-,14+,15+,16-,17+,18+/m0/s1 (4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 370.2 21630888 50447853 CHEMBL1808110 BXGC0034229 (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-3aalpha,9alpha,10abeta-trihydroxy-5-(oleoyloxy)methyl-8beta-(acetyloxy)-7,8-methano-3,3a,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene C40H62O8 OJSQLQBNCVDSFR-LYGGWFSHSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O InChI=1S/C40H62O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h14-15,23-24,28,31-32,34,36,44-46H,7-13,16-22,25-26H2,1-6H3/b15-14-/t28-,31+,32-,34-,36-, 670.44 72714534 CHEMBL2375793 BXGC0034230 (E)-hex-3-en-2-one C6H10O LPCWMYHBLXLJJQ-SNAWJCMRSA-N CC/C=C/C(=O)C InChI=1S/C6H10O/c1-3-4-5-6(2)7/h4-5H,3H2,1-2H3/b5-4+ (E)-hex-3-en-2-one 98.07 5367744 BXGC0034231 n.a C42H48N2O18 ICJMGMIQWBNSNM-QRCQAKELSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3cccnc3)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C42H48N2O18/c1-19-20(2)36(50)60-33-31(57-23(5)47)35(61-37(51)26-12-10-14-43-16-26)41(18-54-21(3)45)34(59-25(7)49)30(56-22(4)46)28-32(58-24(6)48)42(41,40(33,9)53)62-39(28,8)17-55-38(52)27-13-11-15-44-29(19)27/h10-16,19-20,28,30-35,53H,17-18H2,1-9H 868.29 BXGC0034232 schkuhrin I C22H28O8 XYPJAWWDSQFSQA-CTCACOSFSA-N OC/C=C(/C(=O)OC1C/C(=C\CC(/C(=C\C2C1C(=C)C(=O)O2)/C)OC(=O)C)/C)\CO InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5-,13-10-,16-7+ [(6Z,10Z)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate 420.18 6436818 BXGC0034233 Licoagroside F C21H24O10 GATJXNOZPSWBQU-XSWPGRQDSA-N OCC1O[C@@H](OC(C(=O)c2ccc(cc2O)O)Cc2ccc(cc2)O)C([C@H]([C@@H]1O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15(7-10-1-3-11(23)4-2-10)17(26)13-6-5-12(24)8-14(13)25/h1-6,8,15-16,18-25,27-29H,7,9H2/t15?,16?,18-,19+,20?,21-/m1/s1 1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one 436.14 42607722 BXGC0034234 Methyl quadrangularate B C31H48O6 TYVLOHFZVJSLIQ-RYSSIURDSA-N O=C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)OC)O)C)C/C=C/C(O)(C)C InChI=1S/C31H48O6/c1-26(2,36)12-7-8-19(17-32)20-11-13-28(4)21-9-10-22-29(5,25(35)37-6)23(33)16-24(34)31(22)18-30(21,31)15-14-27(20,28)3/h7,12,17,19-24,33-34,36H,8-11,13-16,18H2,1-6H3/b12-7+/t19-,20+,21-,22-,23-,24-,27+,28-,29-,30-,31+/m0/s1 516.35 44344717 CHEMBL117101 BXGC0034235 cycleanine C38H42N2O6 ANOXEUSGZWSCQL-LOYHVIPDSA-N COc1c(OC)cc2c3c1Oc1ccc(cc1)C[C@H]1N(C)CCc4c1c(Oc1ccc(C[C@H]3N(CC2)C)cc1)c(c(c4)OC)OC InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1 622.3 121313 85446 CHEMBL443389 BXGC0034236 n.a C22H19NO7 BAADEEPBPGUGSI-QFIPXVFZSA-N COc1c(OC)c2c3ccc4c(c3[C@@H](N(c2c2c1cc1OCOc1c2)C)O)OCO4 InChI=1S/C22H19NO7/c1-23-18-11-6-14-15(29-8-28-14)7-12(11)19(25-2)21(26-3)16(18)10-4-5-13-20(30-9-27-13)17(10)22(23)24/h4-7,22,24H,8-9H2,1-3H3/t22-/m0/s1 409.12 BXGC0034237 cyanidin-3-glucoside C21H20O11 RKWHWFONKJEUEF-SKZNFHJNSA-O OC[C@H]1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@@H](C1O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17?,18-,19-,21?/m1/s1 (3R,4R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 450.12 92131208 BXGC0034238 (Rac)-Abyssinone Ii C20H20O4 NLTOTZSPOYWSSP-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2)O)C InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3 7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 324.14 10064832 50213251 CHEMBL389924 BXGC0034239 n.a C30H52O4 GHWSMQHJFMAATF-DSHMRAQASA-N OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(CO)CC[C@@H](C2(C)C)O)C)(CCC=C(C)C)O InChI=1S/C30H52O4/c1-20(2)8-7-14-30(34,19-32)22-11-15-27(5)21(22)9-10-24-28(27,6)16-12-23-26(3,4)25(33)13-17-29(23,24)18-31/h8,21-25,31-34H,7,9-19H2,1-6H3/t21-,22+,23+,24+,25+,27-,28-,29-,30-/m1/s1 476.39 BXGC0034240 curcumol C15H24O2 QRMPRVXWPCLVNI-JZAZDWQXSA-N CC([C@@H]1C[C@@]23OC1(O)CC(=C)[C@@H]3CC[C@@H]2C)C InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14+,15?/m0/s1 236.18 91746596 BXGC0034241 Pseudoginsenoside- F11 C42H72O14 ODVSKBPWRRQPNN-IYHFKNDQSA-N OC[C@H]1O[C@@H](O[C@H]2CC3C([C@@]4(C2C(C)(C)[C@H](C(C4)C)O)C)C[C@H](C2[C@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-18-16-41(8)21-14-23(44)27-20(42(9)13-11-26(56-42)39(5,6)51)10-12-40(27,7)22(21)15-24(34(41)38(3,4)35(18)50)53-37-33(31(48)29(46)25(17-43)54-37)55-36-32(49)30(47)28(45)19(2)52-36/h18-37,43-51H,10-17H2,1-9H3/t18?,19-,20-,21?,22?,23+,24 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,10R,12R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,4,4,10,14-pentamethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydr 800.49 71571452 BXGC0034242 Calyxin E C35H34O8 LQWWCAPEPBPSDD-FYELDJPQSA-N COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)O)C(C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccc(cc1)O InChI=1S/C35H34O8/c1-42-32-20-29(40)33(35-34(32)30(41)19-31(43-35)23-9-16-27(38)17-10-23)24(8-2-21-3-11-25(36)12-4-21)18-28(39)15-7-22-5-13-26(37)14-6-22/h2-6,8-14,16-17,20,24,28,31,36-40H,7,15,18-19H2,1H3/b8-2+/t24?,28-,31?/m0/s1 7-hydroxy-8-[(E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one 582.23 44559999 CHEMBL452916 BXGC0034243 1,3,5-Trioxepane C4H8O3 ULAGGPJVDRGWTI-UHFFFAOYSA-N O1COCCOC1 InChI=1S/C4H8O3/c1-2-6-4-7-3-5-1/h1-4H2 1,3,5-trioxepane 104.05 22294 BXGC0034244 19-hydroxybaccatin III C31H38O12 SYDMVWLQJZBPIU-LSOODRMYSA-N OC[C@@]12[C@H](O)C[C@H]3[C@@](C2C(OC(=O)c2ccccc2)C2(C(C(=C(C)C(C2)O)[C@@H](C1=O)OC(=O)C)(C)C)O)(CO3)OC(=O)C InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19?,20-,21+,23+,24?,26?,29+,30-,31?/m1/s1 602.24 11969566 BXGC0034245 Methyl Pheophorbide A C36H38N4O5 IWKYEJKHXKRZIJ-FQCHGZAQSA-N COC(=O)CC[C@H]1[C@H](C)C2=N/C/1=C\1/[C@@H](C(=O)OC)C(=O)c3c1[nH]c(c3C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CC)C InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,37,40H,1,10-12H2,2-8H3/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,33-31- 606.28 CHEMBL504821 BXGC0034246 n.a C19H18O11 UVWMTMHEUCVERV-UPPOXGQQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(cc1O)O InChI=1S/C19H18O11/c20-4-10-14(24)17(27)18(28)19(30-10)12-7(23)3-9-13(16(12)26)15(25)11-6(22)1-5(21)2-8(11)29-9/h1-3,10,14,17-24,26-28H,4H2/t10-,14-,17+,18-,19+/m1/s1 422.08 BXGC0034247 6-allyl-1,3-benzodioxol-4-ol C10H10O3 QGEYIXASTJQWPW-UHFFFAOYSA-N C=CCc1cc(O)c2c(c1)OCO2 InChI=1S/C10H10O3/c1-2-3-7-4-8(11)10-9(5-7)12-6-13-10/h2,4-5,11H,1,3,6H2 6-prop-2-enyl-1,3-benzodioxol-4-ol 178.06 16729376 BXGC0034248 (24R)-Cycloarta-25-ene-3beta,24-diol C30H50O2 MHGLNDDJLDJDBG-BBEZHFTESA-N CC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 442.38 14313591 CHEMBL225870 BXGC0034249 n.a C42H58O7 AQLRNQCFQNNMJA-IMTQKTCASA-N OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C InChI=1S/C42H58O7/c1-29(17-13-19-31(3)36(46)27-42-39(7,8)23-34(45)24-41(42,10)49-42)15-11-12-16-30(2)18-14-20-33(28-43)21-22-37-38(5,6)25-35(48-32(4)44)26-40(37,9)47/h11-21,34-35,43,45,47H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,33-20-/t 674.42 BXGC0034250 arachidonic acid C20H32O2 YZXBAPSDXZZRGB-CGRWFSSPSA-N CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+ (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoic acid 304.24 5312542 BXGC0034251 grayanotoxin I C22H36O7 NXCYBYJXCJWMRY-UHFFFAOYSA-N CC(=O)OC1C2CCC3C1(CC(O)C1(C(C3(C)O)CC(C1(C)C)O)O)CC2(C)O InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3 412.25 231125 CHEMBL1971906 BXGC0034252 n.a C15H24 YIWKBKBHKZAWQV-IACUBPJLSA-N CC(=C)[C@@H]1CC[C@@H]([C@@H]2C(=C(C)CC2)C1)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11,13-14H,1,5-9H2,2-4H3/t11-,13+,14+/m0/s1 204.19 BXGC0034253 Orthosiphol A C38H44O11 HIBFBUSEUDRQMX-OFUWLHILSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 676.29 15385858 CHEMBL508620 BXGC0034254 n.a C29H36O13 GPDFNJMVWGKNEM-DPRYFANMSA-N OC[C@H]1O[C@@H](OC/C=C/c2cc(OC(=O)C)c3c(c2)[C@@H](CO)[C@@H](O3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H36O13/c1-14(32)40-21-9-15(6-5-7-39-29-25(35)24(34)23(33)22(13-31)41-29)8-17-18(12-30)26(42-27(17)21)16-10-19(36-2)28(38-4)20(11-16)37-3/h5-6,8-11,18,22-26,29-31,33-35H,7,12-13H2,1-4H3/b6-5+/t18-,22-,23-,24+,25-,26+,29-/m1/s1 592.22 BXGC0034255 Phytofluene C40H62 OVSVTCFNLSGAMM-UHFFFAOYSA-N CC(=CC=CC=C(C=CC=C(CCC=C(CCC=C(C)C)C)C)C)CCC=C(CCC=C(CCC=C(C)C)C)C InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene 542.49 94171 BXGC0034256 Rottlerin C30H28O8 DEZFNHCVIZBHBI-ZHACJKMWSA-N O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1 InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one 516.18 5281847 CHEMBL34241 BXGC0034257 Dodecylisopropylether C15H32O JYJHLFUHTHWNSJ-UHFFFAOYSA-N CCCCCCCCCCCCOC(C)C InChI=1S/C15H32O/c1-4-5-6-7-8-9-10-11-12-13-14-16-15(2)3/h15H,4-14H2,1-3H3 1-propan-2-yloxydodecane 228.25 537042 BXGC0034258 3,5,8-Trihydroxy-7-methoxy-6-methylflavone C17H14O6 RVLOIIGSNFSDSH-UHFFFAOYSA-N COc1c(C)c(O)c2c(c1O)oc(c(c2=O)O)c1ccccc1 InChI=1S/C17H14O6/c1-8-11(18)10-12(19)13(20)16(9-6-4-3-5-7-9)23-17(10)14(21)15(8)22-2/h3-7,18,20-21H,1-2H3 3,5,8-trihydroxy-7-methoxy-6-methyl-2-phenylchromen-4-one 314.08 44259909 BXGC0034259 1,2-Diethylcyclooctane C12H24 XDADRYBKGCGTEX-UHFFFAOYSA-N CCC1CCCCCCC1CC InChI=1S/C12H24/c1-3-11-9-7-5-6-8-10-12(11)4-2/h11-12H,3-10H2,1-2H3 1,2-diethylcyclooctane 168.19 520065 BXGC0034260 Novobiocin C31H36N2O11.Na WWPRGAYLRGSOSU-UHFFFAOYSA-M COC1C(OC(=N)O)C(O)C(OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)[O-].[Na+] InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1 sodium;7-(4-carbamoyloxy-3-hydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-4-olate 611.22 23710502 CHEMBL2079809 BXGC0034261 Michellamine D C47H50N2O8 ZWXPIGTZTDZJFU-ZGFBMJKBSA-N COc1cc(O)c(c2c1[C@@H](C)N[C@@H](C2)C)c1cc(c(c2c1cc(C)cc2OC)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C InChI=1S/C47H50N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-35(42)51)16-30(46(53)44(26)37(12-20)55-7)31-17-29(27-11-21(2)13-38(56-8)45(27)47(31)54)43-33-15-23(4)49-25(6)41(33)39(57-9)19-36(43)52/h10-13,16-19,22-25,48-54H,14-15H2,1-9H3/t22-,23- (1R,3R)-5-[4-hydroxy-3-[1-hydroxy-4-[(1R,3R)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-2-yl]-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol 770.36 468217 CHEMBL445287 BXGC0034262 Nicotiflorine C27H30O15 ZEJXENDZTYVXDP-UHFFFAOYSA-N OCC1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 22178437 BXGC0034263 3',5-Di(hexanoyloxy)-3,4',6,7-tetramethoxyflavone C31H38O10 MRFCYQGVAHCXPJ-UHFFFAOYSA-N CCCCCC(=O)Oc1cc(ccc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC(=O)CCCCC)OC InChI=1S/C31H38O10/c1-7-9-11-13-24(32)39-21-17-19(15-16-20(21)35-3)28-31(38-6)27(34)26-22(40-28)18-23(36-4)29(37-5)30(26)41-25(33)14-12-10-8-2/h15-18H,7-14H2,1-6H3 [5-(5-hexanoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] hexanoate 570.25 10438002 CHEMBL456864 BXGC0034264 Caesalpinin N C23H32O6 UOELDQSKHYIUSX-SXODYGAESA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@H]([C@@H]1[C@H](C2)O)C(=O)C)O)(C)C InChI=1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1 [(1S,4aR,6S,6aR,7S,11aS,11bS)-7-acetyl-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate 404.22 42608213 BXGC0034265 3,5-dihydroxy-4-methoxyxanthen-9-one C14H10O5 JNQLXRMQDHWYIN-UHFFFAOYSA-N COc1c(O)ccc2c1oc1c(O)cccc1c2=O InChI=1S/C14H10O5/c1-18-14-10(16)6-5-8-11(17)7-3-2-4-9(15)12(7)19-13(8)14/h2-6,15-16H,1H3 3,5-dihydroxy-4-methoxyxanthen-9-one 258.05 5493669 BXGC0034266 n.a C21H32O5 UCZAUWVWSBWLLP-RMJYZZKOSA-N COC(=O)[C@]1(O)CCC[C@@H]2[C@@]1(C)[C@H](O)C[C@H]([C@@]2(C)CCc1cocc1)C InChI=1S/C21H32O5/c1-14-12-17(22)20(3)16(6-5-9-21(20,24)18(23)25-4)19(14,2)10-7-15-8-11-26-13-15/h8,11,13-14,16-17,22,24H,5-7,9-10,12H2,1-4H3/t14-,16+,17-,19-,20+,21-/m1/s1 364.22 BXGC0034267 formylanthranilic acid C8H7NO3 LLLPDUXGHXIXIW-UHFFFAOYSA-N OC=Nc1ccccc1C(=O)O InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12) 2-formamidobenzoic acid 165.04 101399 CHEMBL1213015 BXGC0034268 n.a C43H70O16 KXZAVYDASQTYIN-CTEMQYTLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C43H70O16/c1-19-7-12-43(54-16-19)20(2)30-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,30)4)55-40-35(51)37(58-39-34(50)32(48)27(46)18-53-39)36(29(15-44)56-40)57-38-33(49)31(47)26(45)17-52-38/h19-40,44-51H,5-18H2,1-4H3/t19-,20-,21-, 842.47 BXGC0034269 Schottenol C29H50O YSKVBPGQYRAUQO-XCFYOIDPSA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 5283639 CHEMBL238597 BXGC0034270 Muricellasteroid E C36H52O5 CUBBKDFGCLSIAB-CWJZREIESA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)(OCc1ccc(cc1)O)C)OC(=O)C)C InChI=1S/C36H52O5/c1-23(2)7-16-33(41-24(3)37)36(6,40-22-25-8-11-27(38)12-9-25)32-15-14-30-29-13-10-26-21-28(39)17-19-34(26,4)31(29)18-20-35(30,32)5/h8-9,11-12,21,23,29-33,38H,7,10,13-20,22H2,1-6H3/t29-,30-,31-,32-,33+,34-,35-,36+/m0/s1 [(2R,3R)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-[(4-hydroxyphenyl)methoxy]-6-methylheptan-3-yl] acetate 564.38 53483753 BXGC0034271 Garcicowin B C43H58O5 XTFPCLRYUHLWLA-LYQFBJAVSA-N C/C(=C\C[C@@H]1C[C@@]2(CC=C(C)C)C(=C(C(=O)[C@@]([C@@]1(C)CCC=C(C)C)(C2=O)CC=C(C)C)C(=O)c1cccc(c1)O)O)/CCC=C(C)C InChI=1S/C43H58O5/c1-28(2)14-11-16-32(9)19-20-34-27-42(24-21-30(5)6)38(46)36(37(45)33-17-12-18-35(44)26-33)39(47)43(40(42)48,25-22-31(7)8)41(34,10)23-13-15-29(3)4/h12,14-15,17-19,21-22,26,34,44,46H,11,13,16,20,23-25,27H2,1-10H3/b32-19+/t34-,41+,42+,43-/m1 654.43 CHEMBL1077054 BXGC0034272 Euphadienol C30H50O CAHGCLMLTWQZNJ-PUXRVUTHSA-N CC(=CCC[C@H]([C@H]1CC[C@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30-/m1/s1 (3S,5R,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 11539168 BXGC0034273 (-)-Chelidonine C20H19NO5 GHKISGDRQRSCII-ZMYBRWDISA-N CN1Cc2c([C@H]3[C@@H]1c1cc4OCOc4cc1C[C@H]3O)ccc1c2OCO1 InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m1/s1 353.13 978315 CHEMBL2009780 BXGC0034274 phebalosin C15H14O4 YTDNHMHONBWCBV-UHFFFAOYSA-N COc1ccc2c(c1C1OC1C(=C)C)oc(=O)cc2 InChI=1S/C15H14O4/c1-8(2)13-15(19-13)12-10(17-3)6-4-9-5-7-11(16)18-14(9)12/h4-7,13,15H,1H2,2-3H3 7-methoxy-8-(3-prop-1-en-2-yloxiran-2-yl)chromen-2-one 258.09 5320515 BXGC0034275 n.a C20H31ClO3 DTMIPKXLCMUODX-HHBCTJDESA-N O=C[C@]1(C)CCC[C@@]2([C@H]1CC[C@]13[C@@H]2CC[C@](C1)([C@](C3)(O)CCl)O)C InChI=1S/C20H31ClO3/c1-16(13-22)6-3-7-17(2)14(16)4-8-18-10-19(23,9-5-15(17)18)20(24,11-18)12-21/h13-15,23-24H,3-12H2,1-2H3/t14-,15+,16-,17+,18-,19-,20+/m0/s1 354.2 BXGC0034276 1-hexadecanesulfonyl chloride C16H33ClO2S YOSVFFVBSPQTTP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCS(=O)(=O)Cl InChI=1S/C16H33ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3 hexadecane-1-sulfonyl chloride 324.19 96923 BXGC0034277 (3S,6S)-3,6-Bis-(4-Hydroxy-Benzyl)-1,4-Dimethyl-Piperazine-2,5-Dione C20H22N2O4 LVVOUDOWZDIZFR-ROUUACIJSA-N CN1C(=O)[C@H](Cc2ccc(cc2)O)N(C(=O)[C@@H]1Cc1ccc(cc1)O)C InChI=1S/C20H22N2O4/c1-21-17(11-13-3-7-15(23)8-4-13)20(26)22(2)18(19(21)25)12-14-5-9-16(24)10-6-14/h3-10,17-18,23-24H,11-12H2,1-2H3/t17-,18-/m0/s1 (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]-1,4-dimethylpiperazine-2,5-dione 354.16 10473315 50104647 CHEMBL89560 BXGC0034278 n.a C27H32O16 QCSHVGOWSCMHAW-VGJDVFQISA-N O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H]([C@@H](C3=O)O)c2ccc(c(c2)O)O)O[C@@H]([C@H]1O)CO[C@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-32,34-38H,7H2,1H3/t8-,15-,17-,18-,20-,21+,22-,23+,24-,25+,26+,27-/m1/s1 612.17 BXGC0034279 (4S)-4-[(R,E)-3-(beta-D-Glucopyranosyloxy)-1-butenyl]-3beta,4beta-epoxy-3,5,5-trimethylcyclohexane-1alpha-ol C19H32O8 RIUMIKAUMHZQMP-CKVGSDHQSA-N OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@]23O[C@]3(C)C[C@H](CC2(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10(25-16-15(24)14(23)13(22)12(9-20)26-16)5-6-19-17(2,3)7-11(21)8-18(19,4)27-19/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15-,16-,18-,19+/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]but-3-en-2-yl]oxyoxane-3,4,5-triol 388.21 101017492 BXGC0034280 n.a C19H30O3 NTGNMXPYTNTRBO-QIUKRUMESA-N O[C@@H]1C[C@]2(C)C(=O)CC[C@H]2[C@H]2[C@H]1[C@@]1(C)CCCC[C@@H]1[C@H](C2)O InChI=1S/C19H30O3/c1-18-8-4-3-5-13(18)14(20)9-11-12-6-7-16(22)19(12,2)10-15(21)17(11)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13+,14-,15+,17+,18-,19-/m0/s1 (5S,6S,8S,9S,10S,11R,13S,14S)-6,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one 306.22 92835934 BXGC0034281 4-[(3R,5S)-3,5-Dihydroxy-7-(4-Hydroxyphenyl)Heptyl]Benzene-1,2-Diol C19H24O5 XLTITIJKWVRJMS-DLBZAZTESA-N O[C@H](C[C@@H](CCc1ccc(c(c1)O)O)O)CCc1ccc(cc1)O InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17+/m0/s1 4-[(3R,5S)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol 332.16 53387510 CHEMBL1824567 BXGC0034282 osteum C18H34O2.Na BCKXLBQYZLBQEK-UHFFFAOYSA-M CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+] InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1 sodium;octadec-9-enoate 281.25 44135713 BXGC0034283 n.a C32H55BrO8 CFIPFJIKZAGWFH-LXNHPGCXSA-N O[C@@H]([C@@]1(C)CC[C@@H](O1)C(OC(=O)C)(C)C)CC[C@@]([C@H]1CC[C@H]2[C@@](O1)(C)CC[C@H](O2)[C@@]1(C)CC[C@@H](C(O1)(C)C)Br)(O)C InChI=1S/C32H55BrO8/c1-20(34)38-28(4,5)23-14-18-30(7,39-23)22(35)13-16-29(6,36)24-10-11-25-31(8,40-24)19-15-26(37-25)32(9)17-12-21(33)27(2,3)41-32/h21-26,35-36H,10-19H2,1-9H3/t21-,22+,23+,24+,25-,26-,29-,30+,31+,32+/m0/s1 646.31 BXGC0034284 2-Methoxybenzyl-2,3,6-trimethoxybenzoate C18H20O6 FRYJOJUPFQFSKZ-UHFFFAOYSA-N COc1ccccc1COC(=O)c1c(OC)ccc(c1OC)OC InChI=1S/C18H20O6/c1-20-13-8-6-5-7-12(13)11-24-18(19)16-14(21-2)9-10-15(22-3)17(16)23-4/h5-10H,11H2,1-4H3 (2-methoxyphenyl)methyl 2,3,6-trimethoxybenzoate 332.13 5319409 BXGC0034285 Hosenkoside B C48H82O20 GBXXXUUAOFPGRP-MDQYKXRHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O20/c1-22(19-62-41-37(59)34(56)31(53)25(16-49)64-41)24-8-13-48(21-63-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,20-52)28(44)9-12-47(29,46)5)67-43-39(36(58)33(55)27(18-51)66-43)68-42-38(60)35(57)32(54)26(17-50)65-42/h22-43,49-61H,6- (2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetrameth 978.54 102004581 BXGC0034286 n.a C17H22O2 JVIQHIOFHODENX-IINYFYTJSA-N CCO[C@@H]1CC[C@@H](c2c1cc1occ(c1c2C)C)C InChI=1S/C17H22O2/c1-5-18-14-7-6-10(2)16-12(4)17-11(3)9-19-15(17)8-13(14)16/h8-10,14H,5-7H2,1-4H3/t10-,14+/m0/s1 258.16 BXGC0034287 (1S,2S,3S)-1,2-bis(4-methoxyphenyl)butane-1,3-diol C18H22O4 KKTBJMXEKPXZHK-JBBXEZCESA-N COc1ccc(cc1)[C@H]([C@@H](c1ccc(cc1)OC)O)[C@@H](O)C InChI=1S/C18H22O4/c1-12(19)17(13-4-8-15(21-2)9-5-13)18(20)14-6-10-16(22-3)11-7-14/h4-12,17-20H,1-3H3/t12-,17+,18+/m0/s1 (1S,2S,3S)-1,2-bis(4-methoxyphenyl)butane-1,3-diol 302.15 10780691 BXGC0034288 25-Acetylcucurbitacin F C32H48O8 LMJMTWXDWFWZHV-OBTWUPKTSA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)[C@H](C2(C)C)O)C)C)(O)C)(C)C InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate 560.33 14165733 CHEMBL447610 BXGC0034289 Lucenin-2 C27H30O16 ZLPSOQFIIQIIAX-VQVVXJKKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 610.15 442615 BXGC0034290 5-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one C21H18O6 NTKOJTKKDRUJDE-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C InChI=1S/C21H18O6/c1-21(2)7-6-12-16(27-21)10-18-19(20(12)24)14(23)9-15(26-18)11-4-5-13(22)17(8-11)25-3/h4-10,22,24H,1-3H3 5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 366.11 10915521 BXGC0034291 Dehydroadynerigeninglucosyldigitaloside C36H52O13 ULJZNLQMTRZTJF-RCQNOOMASA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H52O13/c1-17-29(48-31-27(41)26(40)25(39)22(15-37)47-31)30(43-4)28(42)32(45-17)46-20-6-9-33(2)19(14-20)5-11-35-23(33)8-10-34(3)21(7-12-36(34,35)49-35)18-13-24(38)44-16-18/h7,13,17,19-20,22-23,25-32,37,39-42H,5-6,8-12,14-16H2,1-4H3/t17-,19-,20+, 692.34 92023995 BXGC0034292 Hederacolchiside A1 C47H76O16 FYSAXYBPXKLMJO-IFECXJOTSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(59-22)63-37-32(51)26(61-39-36(55)34(53)31(50)25(20-48)60-39)21-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,1 896.51 11622076 CHEMBL444941 BXGC0034293 Camaldulenic acid C30H46O4 YOLIZCATBHWOBV-JZQYXDLISA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2C=CC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(=O)O)C InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aS,6bR,8aR,10R,11R,12aS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid 470.34 10528366 BXGC0034294 Hyptolide C18H24O8 GDOLPJAUNWCIIU-GZWLCTRYSA-N CC(=O)O[C@@H](C[C@H]([C@@H](OC(=O)C)C)OC(=O)C)/C=C\[C@H]1CC=CC(=O)O1 InChI=1S/C18H24O8/c1-11(23-12(2)19)17(25-14(4)21)10-16(24-13(3)20)9-8-15-6-5-7-18(22)26-15/h5,7-9,11,15-17H,6,10H2,1-4H3/b9-8-/t11-,15+,16+,17+/m0/s1 368.15 11485463 CHEMBL458699 BXGC0034295 physalin F C28H30O10 VSLWNSSUMFSGFF-CBSFSRJCSA-N O=C1O[C@H]2C[C@]3([C@H]1COC14C(=O)[C@@H]3C3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4C[C@H]3O[C@]43[C@]2(C)C(=O)C=CC4)O1)C InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17-,18-,22-,23-,24-,25-,26+,27?,28?/m0/s1 526.18 124356 BXGC0034296 n.a C39H44N2O7 BEZLZMDHTWLKDD-XZWHSSHBSA-N COc1cc2CCN([C@@H]3c2c(c1)Oc1c2[C@@H](Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)OC)C InChI=1S/C39H44N2O7/c1-40-16-14-25-21-27(42-3)22-33-34(25)29(40)19-24-10-13-31(43-4)32(20-24)47-26-11-8-23(9-12-26)18-30-35-28(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-33/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30+/m0/s1 652.31 BXGC0034297 n.a C7H14O6 DSCFFEYYQKSRSV-HMSOCMLXSA-N CO[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7+/m0/s1 194.08 BXGC0034298 n.a C43H62O23 GCVHEYYKXYZLNQ-QRCWDEGMSA-N OC[C@H]([C@@H]1C[C@@H]([C@@H]([C@H]1COC(=O)C[C@@H]1C(=CO[C@H](/C/1=C/C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)C)OC(=O)C[C@@H]1C(=CO[C@H](/C/1=C/C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O)C InChI=1S/C43H62O23/c1-6-19-22(25(38(55)56)15-60-40(19)65-42-36(53)34(51)32(49)28(12-45)63-42)10-31(48)62-27-8-21(17(3)11-44)24(18(27)4)14-59-30(47)9-23-20(7-2)41(61-16-26(23)39(57)58-5)66-43-37(54)35(52)33(50)29(13-46)64-43/h6-7,15-18,21-24,27-29,32-37,40 946.37 BXGC0034299 28-Deacetylbelamcandal C30H46O5 XVFORSWJIMCHND-HWEIDYSJSA-N OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@]21CC[C@H]([C@@H]2O)/C(=C\C=C\C(=C)CCC=C(C)C)/CO)(C)O InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28-,29-,30-/m0/s1 (2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal 486.33 10791126 CHEMBL510803 BXGC0034300 1-Methyl-2-Phenylquinolin-4-One C16H13NO AFKNCQDBTBDPOQ-UHFFFAOYSA-N O=c1cc(c2ccccc2)n(c2c1cccc2)C InChI=1S/C16H13NO/c1-17-14-10-6-5-9-13(14)16(18)11-15(17)12-7-3-2-4-8-12/h2-11H,1H3 1-methyl-2-phenylquinolin-4-one 235.1 776143 50044965 CHEMBL277048 BXGC0034301 Trachelosperoside A-1 C36H56O12 YXSQSVWHKZZWDD-IWSVBZIKSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)C(=O)O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21-,22-,23-,24+,25-,26-, (2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid 680.38 21637743 BXGC0034302 Methyl 3-O-feruloylquinate C18H22O9 CPYDMLXRLHYXSV-JVCGYDKASA-N COC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@@H](C1)O)O InChI=1S/C18H22O9/c1-25-13-7-10(3-5-11(13)19)4-6-15(21)27-14-9-18(24,17(23)26-2)8-12(20)16(14)22/h3-7,12,14,16,19-20,22,24H,8-9H2,1-2H3/b6-4+/t12-,14-,16-,18+/m1/s1 methyl (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate 382.13 24813764 BXGC0034303 Neotorreyol C15H22O2 AAVGOORHZRJMPA-AANLELRNSA-N OC/C(=C/CC/C(=C/CCc1cocc1)/C)/C InChI=1S/C15H22O2/c1-13(5-3-7-14(2)11-16)6-4-8-15-9-10-17-12-15/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3/b13-6+,14-7+ (2E,6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dien-1-ol 234.16 12444395 BXGC0034304 Bourjotinolone B C30H48O3 QBWKYTISLGOVJD-FMHGHMNPSA-N OC(C(C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)O)C(=C)C InChI=1S/C30H48O3/c1-18(2)26(33)23(31)17-19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,19-21,23-24,26,31,33H,1,10-17H2,2-8H3/t19-,20-,21-,23?,24-,26?,28+,29-,30+/m0/s1 (5R,9R,10R,13S,14S,17S)-17-[(2S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 456.36 101280173 BXGC0034305 rossicaside B C36H46O19 KKCGJZXNCXWIHC-DSLUARRUSA-N OC[C@H]1O[C@@H](OC/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C36H46O19/c1-16-31(54-36-28(46)26(44)25(43)22(14-37)51-36)27(45)29(47)35(50-16)55-33-30(48)34(49-12-2-3-17-4-8-19(39)9-5-17)52-23(15-38)32(33)53-24(42)11-7-18-6-10-20(40)21(41)13-18/h2-11,13,16,22-23,25-41,43-48H,12,14-15H2,1H3/b3-2+,11-7+/t16-,2 [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-e 782.26 11629212 BXGC0034306 n.a C33H56O3 CIUKPPIQCHNAJV-JTLQOTSTSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H]1O[C@H](OC1(C)C)C)C)C)C InChI=1S/C33H56O3/c1-21(11-14-28-30(5,6)36-22(2)35-28)23-15-19-33(9)25-12-13-26-29(3,4)27(34-10)17-18-31(26,7)24(25)16-20-32(23,33)8/h16,21-23,25-28H,11-15,17-20H2,1-10H3/t21-,22-,23-,25-,26+,27+,28+,31-,32-,33+/m1/s1 500.42 BXGC0034307 n.a C20H32O4 PIAULNRJXICGQQ-RDLFHWDQSA-N OC[C@H](C(=C)CC[C@@H]1C(=C)C[C@H]([C@H]2[C@@]1(C)CCC(=O)C2(C)C)O)O InChI=1S/C20H32O4/c1-12(16(23)11-21)6-7-14-13(2)10-15(22)18-19(3,4)17(24)8-9-20(14,18)5/h14-16,18,21-23H,1-2,6-11H2,3-5H3/t14-,15-,16-,18-,20+/m1/s1 336.23 BXGC0034308 Embinin C29H34O14 OXTGLFRGBDFBHI-JUWPCJOESA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18-,21-,22-,24+,25+,26+,27-,28-,29-/m1/s1 6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 606.19 44559811 CHEMBL447005 BXGC0034309 n.a C14H18O3 VKMDDWVGUOTZDF-YUTCNCBUSA-N O=C1C=C2[C@](O1)(O)C[C@@]1([C@@H](C2)C(=C)CCC1)C InChI=1S/C14H18O3/c1-9-4-3-5-13(2)8-14(16)10(6-11(9)13)7-12(15)17-14/h7,11,16H,1,3-6,8H2,2H3/t11-,13+,14-/m0/s1 234.13 BXGC0034310 Lariciresinol C20H24O6 MHXCIKYXNYCMHY-AUSJPIAWSA-N OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1 4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol 360.16 332427 50335920 CHEMBL518421 BXGC0034311 n.a C20H29NO14S2 DMPSBIMDSBBEQA-QKTXRVEMSA-M OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/Cc2ccc(cc2)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H29NO14S2/c1-8-13(23)15(25)17(27)19(32-8)33-10-4-2-9(3-5-10)6-12(21-35-37(29,30)31)36-20-18(28)16(26)14(24)11(7-22)34-20/h2-5,8,11,13-20,22-28H,6-7H2,1H3,(H,29,30,31)/p-1/b21-12-/t8-,11-,13-,14-,15+,16+,17+,18-,19-,20+/m1/s1 570.1 BXGC0034312 1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-One C20H24O4 QUMBVGAYXWDALH-UHFFFAOYSA-N COc1cc(CCC(=O)CCCCc2ccc(cc2)O)ccc1O InChI=1S/C20H24O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h6-7,9-11,13-14,22-23H,2-5,8,12H2,1H3 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one 328.17 45276920 CHEMBL1270259 BXGC0034313 n.a C34H48O14 HFXNSSUZFCOFIY-KNJVGZNYSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3/t18-,19+,20-,21+,22+,23-,25+,26 680.3 BXGC0034314 n.a C18H32O6 DTCUTCQYZMBUDK-BVIKNXMNSA-N CCCC[C@@H](C#C[C@H]([C@@H]([C@@H](CCCCCCCC(=O)O)O)O)O)O InChI=1S/C18H32O6/c1-2-3-9-14(19)12-13-16(21)18(24)15(20)10-7-5-4-6-8-11-17(22)23/h14-16,18-21,24H,2-11H2,1H3,(H,22,23)/t14-,15+,16+,18+/m0/s1 344.22 BXGC0034315 3-O-Kaempferol 2,6-di-O-(cis/trans-p-coumaroyl)-beta-D-glucopyranoside C39H32O15 YXXQUJGFZPLXJV-TXPPTBEJSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C\c1ccc(cc1)O)/C=C/c1ccc(cc1)O InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2/b15-5+,16-6-/t29-,33-,35+,38-,3 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 740.17 10439992 BXGC0034316 bryophyllin B C26H34O9 IJJFGJIZGZSCBF-LMFPGIEDSA-N O[C@H]1C[C@@H](OC(=O)C)[C@]23[C@](C1)(O)CC[C@@H]1[C@@H]3[C@H](O[C@@H]2O)C[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C InChI=1S/C26H34O9/c1-13(27)34-19-9-15(28)10-24(31)7-5-17-21-18(35-22(30)26(19,21)24)11-23(2)16(6-8-25(17,23)32)14-3-4-20(29)33-12-14/h3-4,12,15-19,21-22,28,30-32H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22-,23+,24-,25-,26+/m0/s1 490.22 44575928 CHEMBL486882 BXGC0034317 1alpha,7alpha,14beta-Trihydroxykaura-16-ene-15,19-dione C20H28O5 JKZLKZYPQLSLFH-GFPDKIFBSA-N O=C[C@@]1(C)CC[C@@H]([C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)C)O InChI=1S/C20H28O5/c1-10-11-4-5-12-19(3)13(18(2,9-21)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12-,13+,14-,15+,17+,18+,19-,20-/m0/s1 348.19 11233340 BXGC0034318 Oxosparteine C15H24N2O YQMWQSMYVPLYDI-RQJABVFESA-N O=C1[C@H]2C[C@@H]([C@@H]3N1CCCC3)CN1[C@H]2CCCC1 InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13-,14+/m1/s1 248.19 11470670 BXGC0034319 Acutifolidin C16H19NO4 JWPTXRZSJUZUFW-UHFFFAOYSA-N COc1c(CC(C(=C)C)O)c(O)nc2c1cccc2OC InChI=1S/C16H19NO4/c1-9(2)12(18)8-11-15(21-4)10-6-5-7-13(20-3)14(10)17-16(11)19/h5-7,12,18H,1,8H2,2-4H3,(H,17,19) 3-(2-hydroxy-3-methylbut-3-enyl)-4,8-dimethoxy-1H-quinolin-2-one 289.13 6325027 BXGC0034320 Isodesaacetyluvaricin C37H66O6 URLVCROWVOSNPT-XOTOMLERSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 606.49 44306490 50116000 CHEMBL62800 BXGC0034321 n.a C46H69NO13 VQUZGOMLLDAZQP-JHICPXCASA-N OC(=O)CC/C=C/[C@H]1CC=C[C@]2(O1)CC[C@@]1(O2)O[C@@H]2C[C@H](O[C@@H]2C[C@H]1C)[C@H]([C@]1(O)C[C@@H](O)[C@H]([C@@H](O1)C(=C)C[C@@]12C[C@@H](C)C[C@H](O1)[C@@H]1[C@H](O2)C[C@@]2(O1)NC[C@@H](C[C@@H]2C)C)C)O InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-10,13,25-26,28-37,39-41,47-48,5 843.48 BXGC0034322 TX-2012 C19H24O3 WRYBGDJPGIBASV-RFZDBNEXSA-N C/C(=C\Cc1cc(/C=C/C(=O)O)ccc1O)/CCC=C(C)C InChI=1S/C19H24O3/c1-14(2)5-4-6-15(3)7-10-17-13-16(8-11-18(17)20)9-12-19(21)22/h5,7-9,11-13,20H,4,6,10H2,1-3H3,(H,21,22)/b12-9+,15-7+ (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]prop-2-enoic acid 300.17 101244829 BXGC0034323 8-Methoxybonducellin C18H16O5 WOXQROZUZURVHX-FMIVXFBMSA-N COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2OC)O InChI=1S/C18H16O5/c1-21-13-5-3-11(4-6-13)9-12-10-23-17-14(16(12)20)7-8-15(19)18(17)22-2/h3-9,19H,10H2,1-2H3/b12-9+ 312.1 73353608 CHEMBL2408720 BXGC0034324 7-Epi-Teucrenone B C15H22O2 SAJFRLDIWQUNCQ-KFWWJZLASA-N O=C1C=C(C)[C@@H]2[C@](C1)(C)CC[C@@](C2)(O)C(=C)C InChI=1S/C15H22O2/c1-10(2)15(17)6-5-14(4)8-12(16)7-11(3)13(14)9-15/h7,13,17H,1,5-6,8-9H2,2-4H3/t13-,14-,15+/m1/s1 (4aS,6S,8aR)-6-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-4a,5,7,8-tetrahydro-1H-naphthalen-2-one 234.16 57393409 CHEMBL1949801 BXGC0034325 n.a C37H48O6 NKLWCOIOKXMOKC-UGTXHSAHSA-N C/C(=C\C=C\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C=C/1\OC(=O)C(=C1)/C=C/[C@]1(O)C(C)(C)C[C@H](C[C@]1(C)O)O InChI=1S/C37H48O6/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30-,36+,3 588.35 BXGC0034326 Episesamin Dicatechol C18H18O6 OQSOTSIYXPYTRE-GNTOHDJUSA-N Oc1ccc(cc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)O)O InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17-,18+/m0/s1 4-[(3R,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol 330.11 53321379 50443540 CHEMBL1688937 BXGC0034327 2-(3-Methyl-2-butenyl)-3,6-dimethylbenzofuran-5-ol C15H18O2 BVWSXPXKZJKORS-UHFFFAOYSA-N CC(=CCc1oc2c(c1C)cc(c(c2)C)O)C InChI=1S/C15H18O2/c1-9(2)5-6-14-11(4)12-8-13(16)10(3)7-15(12)17-14/h5,7-8,16H,6H2,1-4H3 3,6-dimethyl-2-(3-methylbut-2-enyl)-1-benzofuran-5-ol 230.13 10398970 BXGC0034328 n.a C19H18O12 OAPCZFOTYXBKOD-KQBQCQLESA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc2cc(O)c(cc2c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H18O12/c20-4-11-14(26)15(27)16(28)19(30-11)31-17-9(24)2-8(23)12-13(25)5-1-6(21)7(22)3-10(5)29-18(12)17/h1-3,11,14-16,19-24,26-28H,4H2/t11-,14-,15+,16-,19+/m1/s1 438.08 BXGC0034329 Vitisinol A C28H20O6 MZWZALRDXMEEEK-KXSOJQAOSA-N Oc1ccc(cc1)[C@@H]1O[C@@H]([C@@H]2[C@H]1c1cc(O)cc3c1c1c2cc(O)cc1o3)c1ccc(cc1)O InChI=1S/C28H20O6/c29-15-5-1-13(2-6-15)27-25-19-9-17(31)11-21-23(19)24-20(10-18(32)12-22(24)33-21)26(25)28(34-27)14-3-7-16(30)8-4-14/h1-12,25-32H/t25-,26+,27+,28- 452.13 11453765 BXGC0034330 n.a C19H19NO5 LMHXWMJTLONGGL-CMKODMSKSA-N COc1ccc2c(c1)[C@H](O)[C@@H]1c3c2c2OCOc2cc3CCN1(=O)C InChI=1S/C19H19NO5/c1-20(22)6-5-10-7-14-19(25-9-24-14)16-12-4-3-11(23-2)8-13(12)18(21)17(20)15(10)16/h3-4,7-8,17-18,21H,5-6,9H2,1-2H3/t17-,18-,20+/m0/s1 341.13 BXGC0034331 7-Hydroxy-7'-(2-O-acetyl-beta-D-glucopyranosyloxy)-8,8'-bi[2H-1-benzopyran-2-one] C26H22O12 KNWQEJAJYAGDAO-WTXILHKTSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2c2c(O)ccc4c2oc(=O)cc4)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C26H22O12/c1-11(28)34-25-22(33)21(32)16(10-27)36-26(25)35-15-7-3-13-5-9-18(31)38-24(13)20(15)19-14(29)6-2-12-4-8-17(30)37-23(12)19/h2-9,16,21-22,25-27,29,32-33H,10H2,1H3/t16-,21-,22+,25-,26-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-(7-hydroxy-2-oxochromen-8-yl)-2-oxochromen-7-yl]oxyoxan-3-yl] acetate 526.11 102036276 BXGC0034332 n.a C30H36O17 WIOFFAMWIKGCQE-GYXGAVCMSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(OC)c(cc2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H36O17/c1-39-14-6-16(41-3)15(40-2)5-12(14)13-8-43-17-7-18(26(42-4)23(34)20(17)21(13)32)46-28-25(36)24(35)22(33)19(47-28)9-44-29-27(37)30(38,10-31)11-45-29/h5-8,19,22,24-25,27-29,31,33-38H,9-11H2,1-4H3/t19-,22-,24+,25-,27+,28-,29-,30-/m1/s1 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one 668.2 57399533 CHEMBL1945737 BXGC0034333 n.a C20H23NO3 NYATVLNHGXEKDI-HXUWFJFHSA-N O=C(C(C)C)CC[C@@]1(C)C=Cc2c(O1)c1ccccc1n(c2=O)C InChI=1S/C20H23NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13H,10,12H2,1-4H3/t20-/m1/s1 325.17 BXGC0034334 n.a C22H22O10 ZALAFWZWSLVCID-JGLSKJJSSA-N OC(=O)C[C@H]1CC2=C([C@@]3(O1)O[C@@H](C)C[C@@H]([C@@H]3O)OC(=O)C)C(=O)c1c(C2=O)cccc1O InChI=1S/C22H22O10/c1-9-6-15(30-10(2)23)21(29)22(31-9)18-13(7-11(32-22)8-16(25)26)19(27)12-4-3-5-14(24)17(12)20(18)28/h3-5,9,11,15,21,24,29H,6-8H2,1-2H3,(H,25,26)/t9-,11+,15-,21-,22-/m0/s1 2-[(1S,3R,3'S,4'S,6'S)-4'-acetyloxy-3',9-dihydroxy-6'-methyl-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl]acetic acid 446.12 23255065 BXGC0034335 5-O-Demethylapulein C19H18O9 KMDMMDZJQFJXCU-UHFFFAOYSA-N COc1cc2oc(c3cc(O)c(cc3O)OC)c(c(=O)c2c(c1OC)O)OC InChI=1S/C19H18O9/c1-24-11-6-9(20)8(5-10(11)21)17-19(27-4)16(23)14-12(28-17)7-13(25-2)18(26-3)15(14)22/h5-7,20-22H,1-4H3 2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one 390.1 44259894 BXGC0034336 n.a C20H28O8 VKDMMOFAMUXTQZ-KEYGINHYSA-N OC[C@H]1O[C@H](OCCc2c(C)cc3c(c2C)C(=O)[C@H]([C@@H]3O)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13+,15-,17+,18+,19-,20-/m0/s1 396.18 BXGC0034337 n.a C30H48O3 DDNIUMXDORXCSF-IDZWEYSVSA-N OC[C@]12C(=O)C[C@@]3([C@@H]([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)CC[C@]1([C@@H]3CCC(=O)[C@@H]1C)C)C InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)17-24(33)30(18-31)23-16-25(2,3)12-13-26(23,4)14-15-29(22,30)7/h19,21-23,31H,8-18H2,1-7H3/t19-,21-,22-,23+,26+,27+,28-,29+,30+/m0/s1 456.36 BXGC0034338 n.a C35H58O2 CMAMAVWZYNQUFI-BBMYGQQQSA-N CC(CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)C InChI=1S/C35H58O2/c1-22(2)21-29(36)37-28-15-17-33(8)26(31(28,5)6)14-18-35(10)27(33)12-11-25-30-24(23(3)4)13-16-32(30,7)19-20-34(25,35)9/h22,24-28,30H,3,11-21H2,1-2,4-10H3/t24-,25+,26-,27+,28-,30+,32+,33-,34+,35+/m0/s1 510.44 BXGC0034339 n.a C12H24O11 KMBKXANDSFBRCO-AWVQATRTSA-N OC[C@@H]([C@@H]([C@](CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)(CO)O)O)O InChI=1S/C12H24O11/c13-1-5(16)10(20)12(21,3-15)4-22-11-9(19)8(18)7(17)6(2-14)23-11/h5-11,13-21H,1-4H2/t5-,6+,7-,8-,9+,10-,11-,12+/m0/s1 344.13 BXGC0034340 Celephthalide B C23H32O12 AQFHCINVOSWVHN-MXPDVPMWSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@H](CCC2OC(=O)c3c2cccc3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H32O12/c1-11(6-7-14-12-4-2-3-5-13(12)20(29)34-14)33-21-18(27)17(26)16(25)15(35-21)8-31-22-19(28)23(30,9-24)10-32-22/h2-5,11,14-19,21-22,24-28,30H,6-10H2,1H3/t11-,14?,15+,16+,17-,18+,19-,21+,22+,23+/m0/s1 3-[(3S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3H-2-benzofuran-1-one 500.19 21576557 BXGC0034341 JATAMANIN K C10H14O3 IBWYIXZIEIPGJL-ZJUUUORDSA-N OC[C@@]12OCC(=C)[C@H]1CC=C2CO InChI=1S/C10H14O3/c1-7-5-13-10(6-12)8(4-11)2-3-9(7)10/h2,9,11-12H,1,3-6H2/t9-,10+/m1/s1 [(3aR,6aR)-6a-(hydroxymethyl)-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6-yl]methanol 182.09 46211184 CHEMBL1097607 BXGC0034342 (1R,2S,5S)-2-ethenyl-1(1-methylethenyl)-2,6,6-trimethylbicyclo(3.2.0)heptane C15H24 UAOBSVDFJSNTLJ-UHFFFAOYSA-N C=CC1(C)CCC2C1(CC2(C)C)C(=C)C InChI=1S/C15H24/c1-7-14(6)9-8-12-13(4,5)10-15(12,14)11(2)3/h7,12H,1-2,8-10H2,3-6H3 4-ethenyl-4,7,7-trimethyl-5-prop-1-en-2-ylbicyclo[3.2.0]heptane 204.19 73797126 BXGC0034343 (2R)-Pterosin B 14-O-Beta-(4'-P-Coumaroyl)-Glucopyranoside C29H34O9 DGOOMWFMTZLGGS-PBRNXLBUSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@@H](C3)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O InChI=1S/C29H34O9/c1-15-12-19-13-16(2)25(33)24(19)17(3)21(15)10-11-36-29-27(35)26(34)28(22(14-30)37-29)38-23(32)9-6-18-4-7-20(31)8-5-18/h4-9,12,16,22,26-31,34-35H,10-11,13-14H2,1-3H3/b9-6+/t16-,22-,26-,27-,28-,29-/m1/s1 [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2R)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 526.22 24800715 CHEMBL256094 BXGC0034344 przewaquinone C C18H16O4 JVRKHBLVECIWMZ-UHFFFAOYSA-N O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)O InChI=1S/C18H16O4/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17/h5-6,8,21H,3-4,7H2,1-2H3 6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 296.1 126071 BXGC0034345 n.a C27H43NO2 CUAMUAVAAWICIQ-NVSURVLOSA-N C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC=C(C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h8,16-18,20-24,28-29H,5-7,9-15H2,1-4H3/t16-,17+,18-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 413.33 BXGC0034346 n.a C21H26O6 KBIHHHDCLJQNHG-FFHKOHFQSA-N COc1cc(ccc1O)[C@H]1O[C@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12-,20-,21+/m0/s1 4-[(2R,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 374.17 13870582 BXGC0034347 n.a C14H16O4 AQYMPYYJWAIFLS-KGLIPLIRSA-N CO[C@@H]1[C@H](Oc2c1cc(O)c(c2)C(=O)C)C(=C)C InChI=1S/C14H16O4/c1-7(2)13-14(17-4)10-5-11(16)9(8(3)15)6-12(10)18-13/h5-6,13-14,16H,1H2,2-4H3/t13-,14+/m1/s1 248.1 BXGC0034348 Suchilactone C21H20O6 GVNUFBXIXQNOCF-LZYBPNLTSA-N COc1cc(ccc1OC)CC1COC(=O)/C/1=C/c1ccc2c(c1)OCO2 InChI=1S/C21H20O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8+ (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 368.13 10915582 BXGC0034349 Methyl gamma-linolenate C19H32O2 JFRWATCOFCPIBM-JPFHKJGASA-N CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13- methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate 292.24 6439889 BXGC0034350 n.a C15H24 FJYOOYWHYVHZSS-BDONIGOVSA-N C/C=C(/CCC=C(/C=C\C=C(C)C)C)\C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6-7,9,11-12H,8,10H2,1-5H3/b11-7-,14-6+,15-12? 204.19 BXGC0034351 Hexyl tiglate C11H20O2 JTCIUOKKVACNCK-BJMVGYQFSA-N CCCCCCOC(=O)/C(=C/C)/C InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+ hexyl (E)-2-methylbut-2-enoate 184.15 637523 BXGC0034352 (15S)-15alpha-(3-Methyl-2-butenoyloxy)kaur-16-en-18-oic acid C25H36O4 ZNAQRFWUMXTQHU-IWLKZTELSA-N CC(=CC(=O)O[C@H]1C(=C)[C@H]2C[C@]31CC[C@H]1[C@@]([C@@H]3CC2)(C)CCC[C@@]1(C)C(=O)O)C InChI=1S/C25H36O4/c1-15(2)13-20(26)29-21-16(3)17-7-8-19-23(4)10-6-11-24(5,22(27)28)18(23)9-12-25(19,21)14-17/h13,17-19,21H,3,6-12,14H2,1-2,4-5H3,(H,27,28)/t17-,18+,19+,21+,23-,24-,25-/m1/s1 400.26 101618866 BXGC0034353 n.a C36H42O16 IVTDVPBEFUNMCO-ANHVYHQPSA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC(=O)C InChI=1S/C36H42O16/c1-17(37)44-16-30-33(48-19(3)39)34(49-20(4)40)35(50-21(5)41)36(52-30)51-27-11-9-23(13-29(27)43-7)32-25-15-45-31(24(25)14-46-32)22-8-10-26(47-18(2)38)28(12-22)42-6/h8-13,24-25,30-36H,14-16H2,1-7H3/t24-,25-,30+,31+,32+,33+,34-,35+,36+/m0/ [(2R,3R,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-6-(4-acetyloxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate 730.25 13916138 BXGC0034354 1-Cyano-2-hydroxymethylprop-1-ene-3-ol C5H7NO2 DIBCQZAAUOUKOX-UHFFFAOYSA-N OCC(=CC#N)CO InChI=1S/C5H7NO2/c6-2-1-5(3-7)4-8/h1,7-8H,3-4H2 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile 113.05 5316227 BXGC0034355 Mimengoside D C47H76O17 BYBUJJNQSUNMID-YJZVTENUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C47H76O17/c1-22-31(53)38(64-40-35(57)33(55)37(26(18-48)61-40)63-39-34(56)32(54)25(51)19-59-39)36(58)41(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,25-41,48-58H,10-21H2 (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-d 912.51 21602030 CHEMBL453682 BXGC0034356 phenyl vinyl ether C8H8O NHOGGUYTANYCGQ-UHFFFAOYSA-N C=COc1ccccc1 InChI=1S/C8H8O/c1-2-9-8-6-4-3-5-7-8/h2-7H,1H2 ethenoxybenzene 120.06 69840 BXGC0034357 velutinoside II C41H56O24 QFUYJSDAALMTEV-UQUOMIKKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2OC[C@H]([C@H]([C@@H]2O)O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H56O24/c1-16-27(48)31(52)37(65-39-32(53)28(49)22(46)14-58-39)41(60-16)64-36-34(55)40(57-10-9-18-3-6-19(43)21(45)11-18)62-25(15-59-38-33(54)30(51)29(50)24(13-42)61-38)35(36)63-26(47)8-5-17-4-7-20(44)23(12-17)56-2/h3-8,11-12,16,22,24-25,27-46,48 [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)- 932.32 44429868 CHEMBL231868 BXGC0034358 (E)-1-(4-Hydroxy-3-Methoxyphenyl)Undec-4-En-3-One C18H26O3 GHBAGMWSYWCUGX-CMDGGOBGSA-N CCCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O InChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h8-9,11,13-14,20H,3-7,10,12H2,1-2H3/b9-8+ (E)-1-(4-hydroxy-3-methoxyphenyl)undec-4-en-3-one 290.19 44459413 CHEMBL24056 BXGC0034359 16Z-tricosenoic acid C23H44O2 WJUFVBCUBJGBER-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCCCCCCCCC(=O)O InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h7-8H,2-6,9-22H2,1H3,(H,24,25)/b8-7- (Z)-tricos-16-enoic acid 352.33 5312563 BXGC0034360 6-[2-(benzyl(methyl)amino)ethyl]-9-(beta-D-ribofuranosyl)purine C19H29N5O4 BSLBPEWTGVVIQV-KLICCBINSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2CCN(C1CCCCC1)C InChI=1S/C19H29N5O4/c1-23(12-5-3-2-4-6-12)8-7-13-15-18(21-10-20-13)24(11-22-15)19-17(27)16(26)14(9-25)28-19/h10-12,14,16-17,19,25-27H,2-9H2,1H3/t14-,16-,17-,19-/m1/s1 (2R,3R,4S,5R)-2-[6-[2-[cyclohexyl(methyl)amino]ethyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol 391.22 49772392 BXGC0034361 Bifloride A C27H52O4 SKMYAKYLTBPVNK-TWJOJJKGSA-N CCCCCCCCCCCCCCCCCCCCCCC[C@H]1OC(=O)[C@@H]([C@@H]1O)O InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(28)26(29)27(30)31-24/h24-26,28-29H,2-23H2,1H3/t24-,25-,26-/m1/s1 (3R,4S,5R)-3,4-dihydroxy-5-tricosyloxolan-2-one 440.39 5315404 BXGC0034362 n.a C22H29N2O4 AFJPGVUCVDCFPM-ROSPMZHUSA-N COC(=O)[C@@]1(CO)[C@H]2C[C@H]([C@]34[C@@]1(CC[N@+]4(C/C/2=C/C)C)c1ccccc1N3)O InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18+,20+,21-,22-,24-/m0/s1 385.21 BXGC0034363 FCH840768 C8H7NO3 QIMBQAFHVVTXTD-WEVVVXLNSA-N O/N=C/C(=O)c1ccc(cc1)O InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5+ (2E)-2-hydroxyimino-1-(4-hydroxyphenyl)ethanone 165.04 9614328 BXGC0034364 AKOS006290339 C9H10O4 ZXNSCYAHFCSTCR-UHFFFAOYSA-N COC1=CC=C(CC1)C(=O)C(=O)O InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2,4H,3,5H2,1H3,(H,11,12) 2-(4-methoxycyclohexa-1,3-dien-1-yl)-2-oxoacetic acid 182.06 29927927 BXGC0034365 ludongnin I C21H30O5 YPVJSAYFTDREBJ-CQVBDWECSA-N CO[C@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1CC[C@H](C2)[C@H](C3=O)C)C InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13-,14+,15-,17+,19+,20-,21+/m1/s1 362.21 11245399 CHEMBL466373 BXGC0034366 24,24-dimethyl-5alpha-cholestan-3beta-ol C29H52O ZMJOEKMTLFBAFL-DVNBGNEZSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(C(C)C)(C)C)C)C)C InChI=1S/C29H52O/c1-19(2)27(4,5)15-12-20(3)24-10-11-25-23-9-8-21-18-22(30)13-16-28(21,6)26(23)14-17-29(24,25)7/h19-26,30H,8-18H2,1-7H3/t20-,21+,22+,23+,24-,25+,26+,28+,29-/m1/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 416.4 60077070 BXGC0034367 Picrasinol A C24H36O7 WAMVEYUDRXYJRJ-ZNVLIYOUSA-N CO[C@H]1[C@H](C)[C@@H]2CC(O)O[C@H]3[C@@]2(C(C1OC(=O)C)[C@]1(C)C(C3)C(C)C=C(C1=O)OC)C InChI=1S/C24H36O7/c1-11-8-16(28-6)22(27)24(5)14(11)9-17-23(4)15(10-18(26)31-17)12(2)19(29-7)20(21(23)24)30-13(3)25/h8,11-12,14-15,17-21,26H,9-10H2,1-7H3/t11?,12-,14?,15+,17-,18?,19+,20?,21?,23-,24+/m1/s1 436.25 5320571 BXGC0034368 4-(4-Oxo-7-hydroxy-4H-1-benzopyran-3-yl)phenyl beta-D-glucopyranoside C21H20O9 FIENOOOOPYEDMI-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-4-1-10(2-5-12)14-9-28-15-7-11(23)3-6-13(15)17(14)24/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 7-hydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 416.11 49862229 CHEMBL1209148 BXGC0034369 (4S,6S,7Z,9S,10S)-4,6,9-Trihydroxy-10-nonyl-1-oxa-7-cyclodecene-2-one C18H32O5 HFGOXJHLMBNOHC-YCCSFSNZSA-N CCCCCCCCC[C@@H]1OC(=O)C[C@@H](O)C[C@@H](/C=C\[C@@H]1O)O InChI=1S/C18H32O5/c1-2-3-4-5-6-7-8-9-17-16(21)11-10-14(19)12-15(20)13-18(22)23-17/h10-11,14-17,19-21H,2-9,12-13H2,1H3/b11-10-/t14-,15+,16+,17+/m1/s1 (2S,3S,4Z,6S,8S)-3,6,8-trihydroxy-2-nonyl-2,3,6,7,8,9-hexahydrooxecin-10-one 328.22 44632077 BXGC0034370 n.a C28H24O16 IXDHJNNHLVGCLC-QDSJJBNCSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8-,19-,23+,26+,28-/m1/s1 [(2R,3S,4S,5S,6R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate 616.11 44583690 CHEMBL444120 BXGC0034371 1,2,3,4-Tetrahydroisoquinoline C9H11N UWYZHKAOTLEWKK-UHFFFAOYSA-N N1CCc2c(C1)cccc2 InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2 1,2,3,4-tetrahydroisoquinoline 133.09 7046 2CK 13016 CHEMBL14346 BXGC0034372 n.a C20H30O2 XEJHUBFVQWSNJW-QWFCFKBJSA-N O[C@@H]1Cc2cc(C(C)C)c(cc2[C@@]2([C@H]1C(C)(C)CCC2)C)O InChI=1S/C20H30O2/c1-12(2)14-9-13-10-17(22)18-19(3,4)7-6-8-20(18,5)15(13)11-16(14)21/h9,11-12,17-18,21-22H,6-8,10H2,1-5H3/t17-,18-,20-/m1/s1 (4bS,8aR,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,9-diol 302.22 BXGC0034373 Microtropin C C17H29NO9 ZPCZUCCAEZBWFU-ROGDBICXSA-N N#C[C@@H]([C@@H](O[C@@H]1O[C@H](COC(=O)[C@@]([C@H](O)C)(CC)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C17H29NO9/c1-5-17(24,10(4)19)16(23)25-7-11-12(20)13(21)14(22)15(27-11)26-9(3)8(2)6-18/h8-15,19-22,24H,5,7H2,1-4H3/t8-,9-,10+,11+,12+,13-,14+,15+,17-/m0/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3S)-3-cyanobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate 391.18 102448006 BXGC0034374 Squamostatin A C37H66O8 HKIHGTSLUYNNHM-LIASLPPCSA-N CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32-,33+,34-,35+,36+/m0/s1 (2S)-4-[9-[(2R,5S)-5-[(1S,4R)-4-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one 638.48 56683045 CHEMBL1818440 BXGC0034375 Laurencienyne C17H23BrCl2O3 CGQNAFNBYGFLTH-GVVVCXPQSA-N C#C/C=C/C[C@@H]1O[C@H](C[C@@H]([C@H](C[C@@H]1Cl)Cl)OC(=O)C)[C@H](CC)Br InChI=1S/C17H23BrCl2O3/c1-4-6-7-8-15-13(19)9-14(20)17(22-11(3)21)10-16(23-15)12(18)5-2/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6+/t12-,13-,14-,15-,16+,17-/m0/s1 [(2R,4S,5S,7S,8S)-2-[(1S)-1-bromopropyl]-5,7-dichloro-8-[(E)-pent-2-en-4-ynyl]oxocan-4-yl] acetate 424.02 102117155 BXGC0034376 Khusitoneol C14H20O2 VKTCMILHNZQTDC-AAVRWANBSA-N CC1=C[C@H]2[C@H]([C@@H](C1)O)C(=C)CC[C@@H]2C(=O)C InChI=1S/C14H20O2/c1-8-6-12-11(10(3)15)5-4-9(2)14(12)13(16)7-8/h6,11-14,16H,2,4-5,7H2,1,3H3/t11-,12-,13-,14-/m1/s1 1-[(1S,4aS,5R,8aS)-5-hydroxy-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]ethanone 220.15 101417439 BXGC0034377 atomaric acid C28H42O4 OZFVNSYPXRUABC-CDFQXQCSSA-N COc1cc(C[C@@]2(C)[C@H](C)CC[C@@]3([C@@H]2CCC(=C(C)C)[C@H]3CCC(=O)O)C)c(c(c1)C)O InChI=1S/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(29)30)13-12-19(4)28(24,6)16-20-15-21(32-7)14-18(3)26(20)31/h14-15,19,23-24,31H,8-13,16H2,1-7H3,(H,29,30)/t19-,23-,24+,27+,28+/m1/s1 3-[(1S,4aR,5S,6R,8aR)-5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid 442.31 21774685 CHEMBL490313 BXGC0034378 n.a C31H46O18S2 AQFATIOBERWBDY-MUYOHZAKSA-N OC[C@@H]1O[C@H](O[C@@H]2CC(C(=O)O)(C(=O)O)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,4 770.21 BXGC0034379 Tetraethylammonium Chloride C8H20N.ClH YMBCJWGVCUEGHA-UHFFFAOYSA-M CC[N+](CC)(CC)CC.[Cl-] InChI=1S/C8H20N.ClH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1 tetraethylazanium;chloride 130.16 5946 CHEMBL434435 BXGC0034380 OBACUNOIC ACID C26H32O8 GUIYORVNNIUEBH-YALNVGQUSA-N OC(=O)/C=C/[C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)OC1c1ccoc1)C)C)C(O)(C)C InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7+/t15-,16+,19?,20-,23-,24+,25+,26-/m1/s1 472.21 54611038 BXGC0034381 Hydroxyachillin C15H18O4 YMUOZXZDDBRJEP-SSGZPDKPSA-N O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=CC2=O)C)C InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10+,12+,13-,14-/m1/s1 (3R,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione 262.12 10038339 BXGC0034382 Spicatine C35H44O10 NAZLSPYUXIUGSY-PNQSQFOBSA-N CC(=O)O[C@H]1[C@@H]2[C@]3(CO3)[C@H](CC[C@@]2(C)[C@@H](O)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C35H44O10/c1-19-25(42-20(2)36)17-24-29(43-21(3)37)31-34(7,32(40)30(44-22(4)38)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(39)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-32,40H,15-18H2,1-7H3/b14-13+/t24-,25-,26-,29+,30+,31-,32-,34+,35-/m0/s1 624.29 5321434 BXGC0034383 Matairesinol C20H22O6 MATGKVZWFZHCLI-BDVVKRQVSA-N COc1cc(ccc1O)[13CH2][C@H]1[13C](=O)OC[C@@H]1[13CH2]c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1/i7+1,8+1,20+1 (3S,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 358.14 11631883 BXGC0034384 5-pentyl-3H-furan-2-one C9H14O2 PGAMJXWVUGDLRA-UHFFFAOYSA-N CCCCCC1=CCC(=O)O1 InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6H,2-5,7H2,1H3 5-pentyl-3H-furan-2-one 154.1 10725569 BXGC0034385 N'-[N-(2a,3b-Dihydroxy-12-oleanen-28-oyl)-L-alanyl]-glycine C35H56N2O6 UEBMLYZEQXVMQL-QKPILCRPSA-N OC(=O)CN=C([C@@H](N=C([C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)(C)C)O)C)O InChI=1S/C35H56N2O6/c1-20(28(42)36-19-26(39)40)37-29(43)35-15-13-30(2,3)17-22(35)21-9-10-25-32(6)18-23(38)27(41)31(4,5)24(32)11-12-34(25,8)33(21,7)14-16-35/h9,20,22-25,27,38,41H,10-19H2,1-8H3,(H,36,42)(H,37,43)(H,39,40)/t20-,22-,23+,24-,25+,27-,32-,33+,34 2-[[(2S)-2-[[(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]propanoyl]amino]acetic acid 600.41 44570740 CHEMBL451140 BXGC0034386 Tricyclo[3.2.2.0]nonane-2-carboxylic acid C10H14O2 BVXPOAYLAHDJDI-UHFFFAOYSA-N OC(=O)C1CCC23C1(CC2)CC3 InChI=1S/C10H14O2/c11-8(12)7-1-2-9-3-5-10(7,9)6-4-9/h7H,1-6H2,(H,11,12) 166.1 564376 BXGC0034387 Illiverin A C15H20O2 NHYBZTUZLKGJMD-AATRIKPKSA-N C/C=C/c1ccc(c(c1)OC)OCC=C(C)C InChI=1S/C15H20O2/c1-5-6-13-7-8-14(15(11-13)16-4)17-10-9-12(2)3/h5-9,11H,10H2,1-4H3/b6-5+ 2-methoxy-1-(3-methylbut-2-enoxy)-4-[(E)-prop-1-enyl]benzene 232.15 16091585 CHEMBL451017 BXGC0034388 11-Hydroxyhumantenine C21H26N2O4 VYZFRSLZSBLYIC-UUILKARUSA-N CON1c2cc(O)ccc2C2(C1=O)CC1N(C)C/C(=C\C)/C3CC2OCC13 InChI=1S/C21H26N2O4/c1-4-12-10-22(2)18-9-21(19-8-14(12)15(18)11-27-19)16-6-5-13(24)7-17(16)23(26-3)20(21)25/h4-7,14-15,18-19,24H,8-11H2,1-3H3/b12-4+ 370.19 5318224 BXGC0034389 n.a C27H46O4 ITZYGDKGRKKBSN-KLYSAGIUSA-N O[C@@H]1CC[C@]2([C@@H](C1)C[C@H](C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C(=O)O)C)C)C)O)C InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24?,26+,27-/m1/s1 (6R)-6-[(3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid 434.34 53477686 BXGC0034390 Baccatin V C31H38O11 OVMSOCFBDVBLFW-JMIYRAKGSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@@H]3[C@](C2C([C@]2(C(C1=C(C)C(O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19?,20?,21-,23-,24?,26?,29-,30+,31-/m1/s1 586.24 11970037 BXGC0034391 n.a C21H28O5 FZQFCXBBPNGZEI-QZHPCCELSA-N CC(CC(=O)C1=C(O)[C@@]2([C@@]3(C1=O)C[C@@H](C([C@H]3CC2=O)(C)C)C(=C)C)O)C InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/t12-,14-,20+,21+/m1/s1 360.19 BXGC0034392 3-Methoxy-4-(6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyloxy)benzyl alcohol C19H28O12 CROSCHPQOAEYSN-OTCFHACESA-N OCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H28O12/c1-27-11-4-9(5-20)2-3-10(11)30-17-15(24)14(23)13(22)12(31-17)6-28-18-16(25)19(26,7-21)8-29-18/h2-4,12-18,20-26H,5-8H2,1H3/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol 448.16 21580495 CHEMBL1923076 BXGC0034393 n.a C22H24O8 GPNZRRCAZYETBX-JRMCHAMMSA-N CCOc1cc(/C=C/C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)OCC)O)ccc1O InChI=1S/C22H24O8/c1-3-28-18-11-14(5-8-16(18)23)7-10-21(25)30-20(22(26)27)13-15-6-9-17(24)19(12-15)29-4-2/h5-12,20,23-24H,3-4,13H2,1-2H3,(H,26,27)/b10-7+/t20-/m1/s1 416.15 BXGC0034394 4-Isobutylphenol C10H14O GDEHXPCZWFXRKC-UHFFFAOYSA-N CC(Cc1ccc(cc1)O)C InChI=1S/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3 4-(2-methylpropyl)phenol 150.1 123212 CHEMBL108850 BXGC0034395 n.a C6H12O2S4 PDDAWBKYAQATSA-OLQVQODUSA-N O[C@@H]1CSSC[C@@H](CSSC1)O InChI=1S/C6H12O2S4/c7-5-1-9-10-3-6(8)4-12-11-2-5/h5-8H,1-4H2/t5-,6+ 243.97 BXGC0034396 Cistanin C9H14O4 JEOPUSJCPYFSMM-IOXKEGPVSA-N OC1C[C@H]2[C@H]3[C@]1(O)COC3OCC2 InChI=1S/C9H14O4/c10-6-3-5-1-2-12-8-7(5)9(6,11)4-13-8/h5-8,10-11H,1-4H2/t5-,6?,7+,8?,9-/m0/s1 186.09 5315925 BXGC0034397 Boydone B C13H22O3 UOZDDNRMIPAGFH-AQUOVQTQSA-N CC[C@@H](C1=C(OC)[C@@H]([C@](C1=O)(C)CC)O)C InChI=1S/C13H22O3/c1-6-8(3)9-10(16-5)12(15)13(4,7-2)11(9)14/h8,12,15H,6-7H2,1-5H3/t8-,12-,13+/m0/s1 (4R,5S)-2-[(2S)-butan-2-yl]-5-ethyl-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one 226.16 73346125 CHEMBL2417570 BXGC0034398 alpha-(beta-D-Glucopyranosyloxy)-trans-cinnamic acid C15H18O8 IFJZNZBKGRGNSP-HOCDIANWSA-N OC[C@H]1O[C@@H](O/C(=C\c2ccccc2)/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O8/c16-7-10-11(17)12(18)13(19)15(23-10)22-9(14(20)21)6-8-4-2-1-3-5-8/h1-6,10-13,15-19H,7H2,(H,20,21)/b9-6-/t10-,11-,12+,13-,15-/m1/s1 (Z)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoic acid 326.1 53385591 BXGC0034399 Hydrorhombinine C15H24N2O JYIJIIVLEOETIQ-SYQHCUMBSA-N O=C1CCC[C@@H]2N1C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m1/s1 248.19 7018997 BXGC0034400 Euoverrine A C48H51NO18 PYDAEIINPZJDBO-HEICXWOHSA-N CC(=O)OC[C@@]12[C@H](OC(=O)C)C(OC(=O)C)C3[C@H]([C@]42O[C@@]3(C)COC(=O)c2c(C(C(C(=O)OC([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)C4(C)O)C)C)nccc2)OC(=O)c1ccccc1 InChI=1S/C48H51NO18/c1-24-25(2)41(54)65-38-36(62-28(5)52)40(66-43(56)31-18-13-10-14-19-31)47(23-59-26(3)50)39(63-29(6)53)35(61-27(4)51)33-37(64-42(55)30-16-11-9-12-17-30)48(47,46(38,8)58)67-45(33,7)22-60-44(57)32-20-15-21-49-34(24)32/h9-21,24-25,33,35-40, 929.31 24893714 BXGC0034401 Cucumegastigmane I C13H20O4 CNLCQYMRNGWEJB-OERKHBLVSA-N OC[C@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)O InChI=1S/C13H20O4/c1-9-6-11(16)7-12(2,3)13(9,17)5-4-10(15)8-14/h4-6,10,14-15,17H,7-8H2,1-3H3/b5-4+/t10-,13+/m0/s1 (4S)-4-[(E,3S)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 240.14 16105430 BXGC0034402 n.a C21H36O2 AOKUBKCGRXTZDV-CNTRQJEFSA-N COC(=O)C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C21H36O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h15,17-18H,2,7-14H2,1,3-6H3/t15-,17+,18+,21-/m1/s1 320.27 BXGC0034403 n.a C15H12N2O3 VEGRUGZMFGLWIS-KBPBESRZSA-N CO[C@H]1[C@@H](O)c2nccc3c2n(C1=O)c1ccccc31 InChI=1S/C15H12N2O3/c1-20-14-13(18)11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(14)19/h2-7,13-14,18H,1H3/t13-,14-/m0/s1 268.08 BXGC0034404 5,6-dimethoxy-2-(3-methoxyphenyl)-1H-quinolin-4-one C18H17NO4 XLKWLFKKFOUDEQ-UHFFFAOYSA-N COc1cccc(c1)c1cc(=O)c2c([nH]1)ccc(c2OC)OC InChI=1S/C18H17NO4/c1-21-12-6-4-5-11(9-12)14-10-15(20)17-13(19-14)7-8-16(22-2)18(17)23-3/h4-10H,1-3H3,(H,19,20) 5,6-dimethoxy-2-(3-methoxyphenyl)-1H-quinolin-4-one 311.12 11109704 BXGC0034405 n.a C41H30O27 HGJXAVROWQLCTP-WEKCVFMUSA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30- 954.1 BXGC0034406 (Z)-3-Ethylidene-7-Hydroxy-6-Methoxyphthalide C11H10O4 YCVXJZRPLHJINO-CLTKARDFSA-N C/C=C/1\OC(=O)c2c1ccc(c2O)OC InChI=1S/C11H10O4/c1-3-7-6-4-5-8(14-2)10(12)9(6)11(13)15-7/h3-5,12H,1-2H3/b7-3- (3Z)-3-ethylidene-7-hydroxy-6-methoxy-2-benzofuran-1-one 206.06 25135576 CHEMBL487289 BXGC0034407 stigmasteryl-beta-d-glucopyranoside C35H58O6 VWDLOXMZIGUBKM-LQTCTXRMSA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22+,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/ (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 574.42 12895774 BXGC0034408 Schisandrene C29H26O8 VBNGAFROWJLPCL-MYYSRTQBSA-N COc1c2OCOc2cc2c1c1c(C[C@H](C(=C)[C@@H]2OC(=O)c2ccccc2)C)cc2c(c1OC)OCO2 InChI=1S/C29H26O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15,24H,2,10,13-14H2,1,3-4H3/t15-,24+/m1/s1 502.16 11613047 CHEMBL479899 BXGC0034409 Rugosaflavonoid B C19H16O7 NZKPEOCLCJZICW-UHFFFAOYSA-N COc1c(OC)cc2c(c1C(=O)C)oc(cc2=O)c1ccc(c(c1)O)O InChI=1S/C19H16O7/c1-9(20)17-18-11(7-16(24-2)19(17)25-3)13(22)8-15(26-18)10-4-5-12(21)14(23)6-10/h4-8,21,23H,1-3H3 8-acetyl-2-(3,4-dihydroxyphenyl)-6,7-dimethoxychromen-4-one 356.09 72701894 CHEMBL2429883 BXGC0034410 n.a C27H30O16 ISXRSZPPLDTZOH-HXVZOAIXSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O16/c1-38-16-4-9(2-3-10(16)29)15-6-12(31)18-11(30)5-13(32)23(24(18)40-15)42-27-25(21(36)20(35)17(7-28)41-27)43-26-22(37)19(34)14(33)8-39-26/h2-6,14,17,19-22,25-30,32-37H,7-8H2,1H3/t14-,17-,19+,20-,21+,22-,25-,26+,27+/m1/s1 610.15 BXGC0034411 p-Hydroxybenzoyl calleryanin C20H22O10 JAKPEFAGBAKNJU-BFMVXSJESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O10/c21-8-15-16(24)17(25)18(26)20(30-15)29-14-6-1-10(7-13(14)23)9-28-19(27)11-2-4-12(22)5-3-11/h1-7,15-18,20-26H,8-9H2/t15-,16-,17+,18-,20-/m1/s1 [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxybenzoate 422.12 5318154 BXGC0034412 Dendromoniliside D C21H34O10 QYQKFNGMKVSCEB-UDWSYIRASA-N OC[C@H]1O[C@@H](OC[C@H]2CC[C@H]3[C@]2(C)[C@@H](O)[C@H]2OC(=O)[C@@H]3[C@H]2C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O10/c1-20(2,28)12-11-9-5-4-8(21(9,3)17(26)16(12)31-18(11)27)7-29-19-15(25)14(24)13(23)10(6-22)30-19/h8-17,19,22-26,28H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-,14+,15-,16+,17+,19-,21-/m1/s1 446.22 11015758 BXGC0034413 patrinoside C21H34O11 BGDMXWQJUGENQP-QPCLWJSESA-N OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)CC(C)C InChI=1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3/t11-,12+,13+,14-,16+,17-,18+,19-,20+,21-/m1/s1 [(1S,4aS,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate 462.21 162135 BXGC0034414 Trifochalcanoloside II C22H26O11 PQUOPWKRCBOQAM-DLZDTBPYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2O)OC)[C@@H]2O[C@H]2[C@H](c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c1-30-19-13(20-21(33-20)14(25)9-5-3-2-4-6-9)10(24)7-11(16(19)27)31-22-18(29)17(28)15(26)12(8-23)32-22/h2-7,12,14-15,17-18,20-29H,8H2,1H3/t12-,14+,15-,17+,18-,20+,21+,22-/m1/s1 (2S,3R,4S,5S,6R)-2-[2,5-dihydroxy-4-[(2S,3S)-3-[(S)-hydroxy(phenyl)methyl]oxiran-2-yl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 466.15 101026890 BXGC0034415 n.a C32H22O10 BZXCDBSZDXKQKS-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(Oc1ccc(cc1)c1cc(=O)c3c(o1)cc(cc3O)O)c(cc2O)OC InChI=1S/C32H22O10/c1-38-19-7-3-17(4-8-19)26-14-23(36)30-24(37)15-28(39-2)31(32(30)42-26)40-20-9-5-16(6-10-20)25-13-22(35)29-21(34)11-18(33)12-27(29)41-25/h3-15,33-34,37H,1-2H3 566.12 BXGC0034416 Fouquierol C30H52O3 AOXTVVMIAYODJX-GPDZCRDTSA-N CC(=C)C(CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)O InChI=1S/C30H52O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21+,22?,23+,24-,25+,27+,28-,29-,30+/m1/s1 (2S)-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-ene-2,5-diol 460.39 102117125 BXGC0034417 n.a C27H44O2 INGQVDPVKKTMHJ-HDHRNYFWSA-N OC[C@H](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CCCC2)C)C InChI=1S/C27H44O2/c1-18(17-28)8-7-9-19(2)21-11-12-22-25-23(13-15-27(21,22)4)26(3)14-6-5-10-20(26)16-24(25)29/h16,18-19,21-23,25,28H,5-15,17H2,1-4H3/t18-,19+,21+,22-,23-,25-,26-,27+/m0/s1 400.33 BXGC0034418 n.a C16H14O4 KKCLNMWDNUQXPP-NSHDSACASA-N Oc1ccc(cc1)C[C@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C16H14O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-6,8,11,17-18H,7,9H2/t11-/m0/s1 (3S)-7-hydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one 270.09 26088035 BXGC0034419 n.a C16H14O6 LHUSIUJRMSQNJO-AWEZNQCLSA-N COc1cc2C(=O)C[C@H](Oc2cc1O)c1ccc(c(c1)O)O InChI=1S/C16H14O6/c1-21-16-5-9-11(18)6-14(22-15(9)7-13(16)20)8-2-3-10(17)12(19)4-8/h2-5,7,14,17,19-20H,6H2,1H3/t14-/m0/s1 302.08 BXGC0034420 n.a C14H14O5 PLPIXLSRTIVHDP-KGLIPLIRSA-N COc1cc(oc(=O)c1)[C@@H]([C@@H](c1ccccc1)O)O InChI=1S/C14H14O5/c1-18-10-7-11(19-12(15)8-10)14(17)13(16)9-5-3-2-4-6-9/h2-8,13-14,16-17H,1H3/t13-,14+/m1/s1 262.08 BXGC0034421 n.a C26H26O12 VEBNYMXKXIIGFX-VOHNXBSUSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1 530.14 50163307 CHEMBL463337 BXGC0034422 Oxohomoaerothionin C25H26Br4N4O9 HTJRTHIVZLJNBR-KXTAGPOFSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCC(=O)CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O InChI=1S/C25H26Br4N4O9/c1-39-18-12(26)6-24(20(35)16(18)28)8-14(32-41-24)22(37)30-5-3-4-11(34)10-31-23(38)15-9-25(42-33-15)7-13(27)19(40-2)17(29)21(25)36/h6-7,20-21,35-36H,3-5,8-10H2,1-2H3,(H,30,37)(H,31,38)/t20-,21-,24+,25+/m0/s1 (5S,6R)-7,9-dibromo-N-[5-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-4-oxopentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide 841.84 21601942 BXGC0034423 Rel-Isochamaejasmin C30H22O10 RNQBLQALVMHBKH-SQYWJIFTSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30- (2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 542.12 390361 CHEMBL3318021 BXGC0034424 (2S)-3-[2-Methoxy-4-(beta-D-glucopyranosyloxy)phenyl]-1,2-propanediol C16H24O9 VXXKDWBEVHGANN-PQZGBVCXSA-N OC[C@H](Cc1ccc(cc1OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C16H24O9/c1-23-11-5-10(3-2-8(11)4-9(19)6-17)24-16-15(22)14(21)13(20)12(7-18)25-16/h2-3,5,9,12-22H,4,6-7H2,1H3/t9-,12+,13+,14-,15+,16+/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(2S)-2,3-dihydroxypropyl]-3-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 360.14 102021738 BXGC0034425 n.a C30H38O15 OFNCUIXPAFLTJZ-AXELSLKTSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)O)ccc1O InChI=1S/C30H38O15/c1-14-23(35)25(37)26(38)30(43-14)45-28-24(36)21(13-42-22(34)8-5-15-4-7-18(32)20(12-15)40-2)44-29(27(28)39)41-10-9-16-3-6-17(31)19(33)11-16/h3-8,11-12,14,21,23-33,35-39H,9-10,13H2,1-2H3/b8-5+/t14-,21-,23+,24-,25+,26-,27-,28-,29-,30+/m1/s 638.22 BXGC0034426 (1S,2R,4As,6As,6Br,8R,9R,10R,11R,12Ar)-8,10,11-Trihydroxy-9-(Hydroxymethyl)-1,2,6A,6B,9,12A-Hexamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-4A-Carboxylic Acid C30H48O6 PRAUVHZJPXOEIF-UQPQHHFRSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2(C1[C@H](O)C[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22?,23?,24+,26-,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 504.35 12073158 CHEMBL19097 BXGC0034427 n.a C30H50O FSLPMRQHCOLESF-FRCIEAHOSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22-,23-,24+,25+,27-,28+,29-,30-/m1/s1 426.39 BXGC0034428 n.a C25H28O6 SUPRHWQIFJRUCQ-NYHFZMIOSA-N CC(=CC[C@H](C(=C)C)Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1O)O)C InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-23-24(25(18)30)21(29)12-22(31-23)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,22,26-28,30H,3,6,9,12H2,1-2,4H3/t15-,22-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 424.19 118975901 BXGC0034429 Taiwaniaquinol E C20H28O4 PZLPUCMOBKVMOI-AZUAARDMSA-N COc1c(C(C)C)c(O)c2c(c1O)[C@@]1(C)CCCC([C@@H]1C2=O)(C)C InChI=1S/C20H28O4/c1-10(2)11-14(21)12-13(16(23)17(11)24-6)20(5)9-7-8-19(3,4)18(20)15(12)22/h10,18,21,23H,7-9H2,1-6H3/t18-,20+/m0/s1 (4aS,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one 332.2 46880978 CHEMBL1088043 BXGC0034430 Catalpol C15H22O10 LHDWRKICQLTVDL-PZYDOOQISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 362.12 91520 50259972 CHEMBL513223 BXGC0034431 Methylalizarin C15H10O4 QPAGCTACMMYJIO-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)C)O InChI=1S/C15H10O4/c1-7-6-10-11(15(19)12(7)16)14(18)9-5-3-2-4-8(9)13(10)17/h2-6,16,19H,1H3 1,2-dihydroxy-3-methylanthracene-9,10-dione 254.06 429241 CHEMBL190512 BXGC0034432 glepidotin B C20H20O5 ATJOIGKHVRPLSM-RBUKOAKNSA-N CC(=CCc1c(O)cc(c2c1O[C@H](c1ccccc1)[C@H](C2=O)O)O)C InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19+/m0/s1 (2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 340.13 442411 BXGC0034433 n.a C14H22 GXVLJTVWCXKKSX-BTXBGFNFSA-N C[C@H]1CC[C@]2([C@]3([C@@H]1C[C@H](C3)C2=C)C)C InChI=1S/C14H22/c1-9-5-6-13(3)10(2)11-7-12(9)14(13,4)8-11/h9,11-12H,2,5-8H2,1,3-4H3/t9-,11+,12+,13+,14+/m0/s1 190.17 BXGC0034434 1-Methyl-2-pentadecyl-4(1H)-quinolone C25H39NO YOXIQBPUPGISEN-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C25H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h16-17,19-21H,3-15,18H2,1-2H3 1-methyl-2-pentadecylquinolin-4-one 369.3 5319753 CHEMBL1643844 BXGC0034435 4-Acetylamino-3-methoxyphenol C9H11NO3 WSLZRANFLVSYSP-UHFFFAOYSA-N COc1cc(O)ccc1N=C(O)C InChI=1S/C9H11NO3/c1-6(11)10-8-4-3-7(12)5-9(8)13-2/h3-5,12H,1-2H3,(H,10,11) N-(4-hydroxy-2-methoxyphenyl)acetamide 181.07 68646525 BXGC0034436 Hexandraside E C32H38O16 SLUGZPRLJCECEX-RFKUPWJGSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2OC(CO)[C@H](C(C2O)O)O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O InChI=1S/C32H38O16/c1-12(2)3-8-15-17(44-31-26(42)24(40)21(37)18(10-33)45-31)9-16(36)20-23(39)30(28(47-29(15)20)13-4-6-14(35)7-5-13)48-32-27(43)25(41)22(38)19(11-34)46-32/h3-7,9,18-19,21-22,24-27,31-38,40-43H,8,10-11H2,1-2H3/t18?,19?,21-,22-,24+,25?,26?,27 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 678.22 44258787 BXGC0034437 rugosin A C48H34O31 OMQLRKHSGHBOQC-DQLQDYHGSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)57)43(68)77-40-39-26(75-48(79-45(70)13-5-21(53)31(59)22(54)6-13)41(40)78-44(69)12-3-19(51)30(58)20(52)4-12)10-73-46(71)15-9-25(74-38-16(42(66)67)8-24(56)33(61)37(38)65)34(62)36(64)28(15)27-14(47(72)76-39)7-23(5 1106.11 16132354 BXGC0034438 Magnoshinin C24H30O6 MWJAXRZVJODRGN-UHFFFAOYSA-N COc1cc(OC)c(cc1C1C(C)C(=Cc2c1c(OC)c(OC)cc2OC)C)OC InChI=1S/C24H30O6/c1-13-9-15-18(26-4)12-21(29-7)24(30-8)23(15)22(14(13)2)16-10-19(27-5)20(28-6)11-17(16)25-3/h9-12,14,22H,1-8H3 5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene 414.2 4485928 BXGC0034439 5'S-hydroxyumbelliprenin C24H30O4 IANTXARIIJNAIU-VYEGOAANSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/C[C@@H](/C=C(/CCC=C(C)C)\C)O InChI=1S/C24H30O4/c1-17(2)6-5-7-18(3)14-21(25)15-19(4)12-13-27-22-10-8-20-9-11-24(26)28-23(20)16-22/h6,8-12,14,16,21,25H,5,7,13,15H2,1-4H3/b18-14+,19-12+/t21-/m1/s1 382.21 44631968 CHEMBL1079137 BXGC0034440 Maytansine C34H46ClN3O10 WKPWGQKGSOKKOO-WLNOZUDTSA-N CO[C@@H]1C=C/C=C(\C)/Cc2cc(OC)c(c(c2)N(C(=O)C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)N=C(O3)O)C)O2)C)OC(=O)[C@@H](N(C(=O)C)C)C)C)Cl InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10?,18-11+/t19-,20+,2 691.29 54604312 BXGC0034441 n.a C15H16O4 HBFNWMJHTGIQRB-CQSZACIVSA-N Oc1ccc(cc1)C[C@H](Cc1ccc(cc1O)O)O InChI=1S/C15H16O4/c16-12-4-1-10(2-5-12)7-14(18)8-11-3-6-13(17)9-15(11)19/h1-6,9,14,16-19H,7-8H2/t14-/m1/s1 260.1 BXGC0034442 Ilicic Alcohol C15H26O2 RMARCXQAHOJNRB-KBUPBQIOSA-N OCC(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C InChI=1S/C15H26O2/c1-11(10-16)12-5-8-14(2)6-4-7-15(3,17)13(14)9-12/h12-13,16-17H,1,4-10H2,2-3H3/t12-,13-,14-,15-/m1/s1 (1R,4aR,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 238.19 44559657 CHEMBL456866 BXGC0034443 Sodium 2-(1H-indol-3-yl)acetate C10H9NO2.Na YGSPWCVTJRFZEL-UHFFFAOYSA-M [O-]C(=O)Cc1c[nH]c2c1cccc2.[Na+] InChI=1S/C10H9NO2.Na/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;/h1-4,6,11H,5H2,(H,12,13);/q;+1/p-1 sodium;2-(1H-indol-3-yl)acetate 174.06 23677501 BXGC0034444 3Beta-O-[Beta-D-Glucopyranosyl-(1->2)-Beta-D-Glucuronopyranosyl] Olean-12-En-28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl] Ester C60H96O28 MVOFKYCQJKTMLF-LMCOGREFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([ InChI=1S/C60H96O28/c1-23-32(63)35(66)41(72)50(80-23)85-45-27(21-62)82-49(44(75)40(45)71)79-22-28-34(65)37(68)43(74)52(83-28)88-54(78)60-17-15-55(2,3)19-25(60)24-9-10-30-57(6)13-12-31(56(4,5)29(57)11-14-59(30,8)58(24,7)16-18-60)84-53-47(39(70)38(69)46(86-5 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a, 1264.61 44585664 CHEMBL502666 BXGC0034445 Dorsmanin E C25H28O6 JZNUJZPOJAHBOH-IBGZPJMESA-N O=C1C[C@H](Oc2c1c1OC(C)(C)CCc1c1c2CCC(O1)(C)C)c1ccc(c(c1)O)O InChI=1S/C25H28O6/c1-24(2)9-7-14-21(30-24)15-8-10-25(3,4)31-23(15)20-18(28)12-19(29-22(14)20)13-5-6-16(26)17(27)11-13/h5-6,11,19,26-27H,7-10,12H2,1-4H3/t19-/m0/s1 424.19 42608003 BXGC0034446 Abyssinone V C25H28O5 LQHKFMYWTKORCE-QFIPXVFZSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1 (2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 408.19 442153 50241416 CHEMBL255890 BXGC0034447 n.a C23H34O2 HHFZKMAGUORSAM-FQEVSTJZSA-N CCC[C@H]1CCCCCCCCCCCC#Cc2cc(c1c(O)c2)O InChI=1S/C23H34O2/c1-2-14-20-16-13-11-9-7-5-3-4-6-8-10-12-15-19-17-21(24)23(20)22(25)18-19/h17-18,20,24-25H,2-11,13-14,16H2,1H3/t20-/m0/s1 342.26 BXGC0034448 n.a C20H34O3 JRMZVZSBORMZSD-VPPJIXMVSA-N OC[C@@]1(O)C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)[C@H](CC1)O)C InChI=1S/C20H34O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15+,16-,18-,19+,20-/m0/s1 322.25 BXGC0034449 6-Acetyl Morphine C19H21NO4 JJGYGPZNTOPXGV-VALGNVEGSA-N CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C([2H])([2H])[2H])ccc1O InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1/i2D3 [(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate 327.15 46780039 BXGC0034450 1-Acetoxy-p-menth-3-one C12H20O3 HSDAHIORJOTSNZ-UHFFFAOYSA-N CC(=O)OC1(C)CCC(C(=O)C1)C(C)C InChI=1S/C12H20O3/c1-8(2)10-5-6-12(4,7-11(10)14)15-9(3)13/h8,10H,5-7H2,1-4H3 (1-methyl-3-oxo-4-propan-2-ylcyclohexyl) acetate 212.14 557663 BXGC0034451 n.a C23H28O8 ICHSGFLKHDCFJL-SFHVWHCOSA-N OC[C@H]1[C@H](O[C@H]([C@@H]1C)c1cc(OC)c2c(c1)OCO2)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O8/c1-12-15(10-24)21(14-7-16(25-2)22(28-5)17(8-14)26-3)31-20(12)13-6-18(27-4)23-19(9-13)29-11-30-23/h6-9,12,15,20-21,24H,10-11H2,1-5H3/t12-,15-,20-,21-/m1/s1 432.18 BXGC0034452 Cimicifugic acid F C21H20O10 WBGMKAAMRFEBHK-PZTMCFHLSA-N COc1ccc(cc1O)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O InChI=1S/C21H20O10/c1-30-16-8-4-12(10-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1 (2R,3S)-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid 432.11 6450179 CHEMBL1097936 BXGC0034453 (13E)-5,8,9-Trihydroxylabd-13-en-12-one C20H34O4 TYUIIMQERZUJOC-ZOPCPIMVSA-N C/C=C(/C(=O)C[C@@]1(O)[C@](C)(O)CC[C@@]2([C@]1(C)CCCC2(C)C)O)\C InChI=1S/C20H34O4/c1-7-14(2)15(21)13-20(24)17(5)10-8-9-16(3,4)19(17,23)12-11-18(20,6)22/h7,22-24H,8-13H2,1-6H3/b14-7+/t17-,18+,19+,20-/m0/s1 (E)-1-[(1S,2R,4aR,8aS)-1,2,4a-trihydroxy-2,5,5,8a-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]-3-methylpent-3-en-2-one 338.25 102065944 CHEMBL3600944 BXGC0034454 Novacine C24H28N2O5 POLBLONFVZXVPI-UHFFFAOYSA-N COc1cc2c(cc1OC)N1C3C42CCN(C)CC2=CCOC(C3C2CC4=O)CC1=O InChI=1S/C24H28N2O5/c1-25-6-5-24-15-9-17(29-2)18(30-3)10-16(15)26-21(28)11-19-22(23(24)26)14(8-20(24)27)13(12-25)4-7-31-19/h4,9-10,14,19,22-23H,5-8,11-12H2,1-3H3 424.2 12314413 BXGC0034455 n.a C41H66O13 CGCPPCPITJLMAS-NIIPZHRFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(O)C[C@@H](OC2=O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C41H66O13/c1-20(2)16-21-17-41(49,36(48)51-21)23-10-14-39(6)22(23)8-9-27-38(5)13-12-28(37(3,4)26(38)11-15-40(27,39)7)53-35-32(47)33(30(45)25(18-42)52-35)54-34-31(46)29(44)24(43)19-50-34/h16,21-35,42-47,49H,8-15,17-19H2,1-7H3/t21-,22+,23-,24+,25+,2 (3R,5R)-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3 766.45 71467396 BXGC0034456 n.a C28H39NO LAHNOUCHTJTZRF-HCCSKZQKSA-N CC(C1=CC[C@]2([C@]31CC[C@@H]([C@@]([C@@H]3CC[C@@H]2O)(C)Cc1c[nH]c2c1cccc2)C)C)C InChI=1S/C28H39NO/c1-18(2)22-13-14-27(5)25(30)11-10-24-26(4,19(3)12-15-28(22,24)27)16-20-17-29-23-9-7-6-8-21(20)23/h6-9,13,17-19,24-25,29-30H,10-12,14-16H2,1-5H3/t19-,24-,25-,26+,27+,28-/m0/s1 (3aS,4S,6aS,7R,8S,10aR)-7-(1H-indol-3-ylmethyl)-3a,7,8-trimethyl-1-propan-2-yl-3,4,5,6,6a,8,9,10-octahydrocyclopenta[j]naphthalen-4-ol 405.3 10884008 BXGC0034457 n.a C23H38N2 CKPZGHINUKTWEX-IRTTYCRXSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@]4(C)[C@@H](NC2)C)C1)C InChI=1S/C23H38N2/c1-15-22(3)11-8-20-18-6-5-16-13-17(24-4)7-10-21(16,2)19(18)9-12-23(20,22)14-25-15/h5,15,17-20,24-25H,6-14H2,1-4H3/t15-,17-,18+,19-,20-,21-,22+,23+/m0/s1 342.3 BXGC0034458 Duguevanine C20H21NO5 AQOBGOYAGNVUIN-ZDUSSCGKSA-N COc1cc(OC)c2c(c1)C[C@H]1c3c2c2OCOc2c(c3CCN1)OC InChI=1S/C20H21NO5/c1-22-11-6-10-7-13-16-12(4-5-21-13)18(24-3)20-19(25-9-26-20)17(16)15(10)14(8-11)23-2/h6,8,13,21H,4-5,7,9H2,1-3H3/t13-/m0/s1 355.14 44422628 CHEMBL227962 BXGC0034459 2,4,6-Octatriene, 3,4-dimethyl- C10H16 WGAUMWNVHAMGJF-AGPUZOHGSA-N C/C=C/C=C(/C(=C/C)/C)\C InChI=1S/C10H16/c1-5-7-8-10(4)9(3)6-2/h5-8H,1-4H3/b7-5+,9-6+,10-8+ (2E,4E,6E)-3,4-dimethylocta-2,4,6-triene 136.13 5371124 BXGC0034460 EUPACHLORIN C20H25ClO7 VCAKAFVZYNRGKS-WBNZXOOCSA-N C/C=C(\C(=O)O[C@@H]1C[C@](O)(CCl)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)C(=C[C@H]2O)C)/C InChI=1S/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1 [(3aR,4R,6R,6aR,7R,9aS,9bS)-6-(chloromethyl)-6,7,9a-trihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate 412.13 5281446 CHEMBL437014 BXGC0034461 (4R,5R)-4,5-Dihydroxy-4-[2-(beta-D-glucopyranosyloxy)ethyl]-2-cyclohexen-1-one C14H22O9 XNAJLGDVEHBLFR-RLAOKRIZSA-N OC[C@H]1O[C@@H](OCC[C@@]2(O)C=CC(=O)C[C@H]2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H22O9/c15-6-8-10(18)11(19)12(20)13(23-8)22-4-3-14(21)2-1-7(16)5-9(14)17/h1-2,8-13,15,17-21H,3-6H2/t8-,9-,10-,11+,12-,13-,14+/m1/s1 (4R,5R)-4,5-dihydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one 334.13 101999360 BXGC0034462 Prevezol E C20H33BrO3 JPCOLXANIJAXTB-IHRHECOVSA-N C=C1C[C@@]([C@H]2[C@@H]1CC[C@]([C@H](C2)O)(C)O)(C)[C@@H]1CC[C@]([C@@H](C1)Br)(C)O InChI=1S/C20H33BrO3/c1-12-11-18(2,13-5-7-19(3,23)16(21)9-13)15-10-17(22)20(4,24)8-6-14(12)15/h13-17,22-24H,1,5-11H2,2-4H3/t13-,14-,15-,16-,17+,18+,19+,20+/m1/s1 (3S,3aR,5S,6S,8aS)-3-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]-3,6-dimethyl-1-methylidene-3a,4,5,7,8,8a-hexahydro-2H-azulene-5,6-diol 400.16 11143863 BXGC0034463 n.a C20H30O LXQMOLROOVWXIK-AZUAARDMSA-N CC(c1ccc2c(c1)CC[C@@H]1[C@@](O2)(C)CCCC1(C)C)C InChI=1S/C20H30O/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(18,5)21-17/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1 286.23 BXGC0034464 n.a C55H32O33 DWPLSWUWIQCXHH-NWLUKJENSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1CC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c4c(c(c4c(C(=O)O[C@H]1[C@@H]1OC(=O)c5cc(O)c(c(c5c5c6C(=O)O[C@@H]1[C@H](O)c6c(O)c(c5O)O)O)O)cc(O)c(c4O)O)c(O)c2O)c(=O)o3)O)O InChI=1S/C55H32O33/c56-11-6-17(83-50(77)7-1-12(57)30(62)13(58)2-7)45(49-48-41(73)29-28(55(82)87-48)23(37(69)42(74)40(29)72)20-10(52(79)88-49)5-16(61)33(65)36(20)68)84-51(78)9-4-15(60)32(64)35(67)19(9)22-27-25-24-26(53(80)85-47(25)44(76)39(22)71)21(38(70)4 1220.08 BXGC0034465 Pteroside Z C21H30O7 QFXWNTWJLHHEKX-UVNCQSPWSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)C(C3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O7/c1-10-7-12-8-21(3,4)19(26)15(12)11(2)13(10)5-6-27-20-18(25)17(24)16(23)14(9-22)28-20/h7,14,16-18,20,22-25H,5-6,8-9H2,1-4H3/t14-,16-,17+,18-,20-/m1/s1 2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one 394.2 169737 BXGC0034466 n.a C25H30O13 VOCXWBLGPXICCY-POOMINTPSA-N COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](OC[C@@H]([C@@H](c3ccc(c(c3)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)ccc1O InChI=1S/C25H30O13/c1-35-18-8-12(2-5-15(18)27)3-7-20(30)36-11-19-22(32)23(33)24(34)25(38-19)37-10-17(29)21(31)13-4-6-14(26)16(28)9-13/h2-9,17,19,21-29,31-34H,10-11H2,1H3/b7-3+/t17-,19-,21+,22-,23+,24-,25-/m0/s1 538.17 BXGC0034467 Vignafuran C16H14O4 LHISEFXYZISKFW-UHFFFAOYSA-N COc1cc(O)cc(c1)c1cc2c(o1)cc(cc2)OC InChI=1S/C16H14O4/c1-18-13-4-3-10-7-15(20-16(10)9-13)11-5-12(17)8-14(6-11)19-2/h3-9,17H,1-2H3 3-methoxy-5-(6-methoxy-1-benzofuran-2-yl)phenol 270.09 5315210 BXGC0034468 LITSEAHUMULANE B C15H24O2 SSWUIXHLQYARRL-GEQRGXFDSA-N C[C@H]1CCC(=O)C(=C)CC[C@H](C(/C=C\1)(C)C)O InChI=1S/C15H24O2/c1-11-5-7-13(16)12(2)6-8-14(17)15(3,4)10-9-11/h9-11,14,17H,2,5-8H2,1,3-4H3/b10-9-/t11-,14+/m0/s1 (4S,5Z,8R)-8-hydroxy-4,7,7-trimethyl-11-methylidenecycloundec-5-en-1-one 236.18 101248190 BXGC0034469 n.a C12H16O4 WTGPGNLNHDAYHA-NSHDSACASA-N CC(CCC(=O)[C@@H]1C(=O)OC(=CC1=O)C)C InChI=1S/C12H16O4/c1-7(2)4-5-9(13)11-10(14)6-8(3)16-12(11)15/h6-7,11H,4-5H2,1-3H3/t11-/m0/s1 224.1 BXGC0034470 (?)-Aphyllidine C15H22N2O UAAWNTMXVSONPU-MBNYWOFBSA-N O=C1[C@H]2C[C@@H](C3=CCCCN13)CN1[C@@H]2CCCC1 InChI=1S/C15H22N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h5,11-12,14H,1-4,6-10H2/t11-,12+,14-/m1/s1 246.17 21628974 BXGC0034471 n.a C27H44O3 GMBQZIIUCVWOCD-KTPOJUASSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@@H]([C@H]2C)[C@@]2([C@H](C1)[C@@H]1CC[C@H]3[C@]([C@@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22+,23-,24+,25-,26-,27+/m0/s1 416.33 BXGC0034472 HELEURINE C16H27NO4 AORFDVNAPHMKAU-IVMMDQJWSA-N CO[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)O)C InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-/m1/s1 [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate 297.19 5380224 BXGC0034473 2,3-Dimethoxyphenazine C14H12N2O2 YQIADNJBCIVZAI-UHFFFAOYSA-N COc1cc2nc3ccccc3nc2cc1OC InChI=1S/C14H12N2O2/c1-17-13-7-11-12(8-14(13)18-2)16-10-6-4-3-5-9(10)15-11/h3-8H,1-2H3 2,3-dimethoxyphenazine 240.09 21679909 50347475 CHEMBL1802263 BXGC0034474 Flavanthrin C30H26O6 OZZPAAPLZANUHM-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)c1c(O)cc(c2c1CCc1c2ccc(c1)O)OC InChI=1S/C30H26O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 482.17 11317652 CHEMBL564527 BXGC0034475 n.a C15H16BrClO2 AYFFHUILZXJDLN-ALMUKOJGSA-N C#C/C=C\[C@@H]([C@H]1[C@@H]2C[C@H]3[C@H]([C@@H]1/C(=C(/CC)\Br)/O3)O2)Cl InChI=1S/C15H16BrClO2/c1-3-5-6-9(17)12-10-7-11-15(18-10)13(12)14(19-11)8(16)4-2/h1,5-6,9-13,15H,4,7H2,2H3/b6-5-,14-8+/t9-,10-,11-,12-,13-,15+/m0/s1 342 BXGC0034476 n.a C17H25NO2 YSUCNWVIMFLBPV-QSPRXWTASA-N OC[C@H]([C@@]1(C)CC=C[C@H](N1)[C@H](CO)C)c1ccccc1 InChI=1S/C17H25NO2/c1-13(11-19)16-9-6-10-17(2,18-16)15(12-20)14-7-4-3-5-8-14/h3-9,13,15-16,18-20H,10-12H2,1-2H3/t13-,15-,16-,17+/m0/s1 275.19 BXGC0034477 Acetic acid [(4,5-dihydroxy-7-methoxy-9,10-dioxo-9,10-dihydroanthracen)-2-yl]methyl ester C18H14O7 OSJXDCLZHHMLNT-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)COC(=O)C InChI=1S/C18H14O7/c1-8(19)25-7-9-3-11-15(13(20)4-9)18(23)16-12(17(11)22)5-10(24-2)6-14(16)21/h3-6,20-21H,7H2,1-2H3 (4,5-dihydroxy-7-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate 342.07 85765789 BXGC0034478 n.a C17H30O4 NPBYTIHOCDRNRJ-BJMQQELFSA-N CC(=O)O[C@@H]1CC[C@]([C@@H]2[C@@]1(C)CC[C@@H]2CC(O)(C)C)(C)O InChI=1S/C17H30O4/c1-11(18)21-13-7-9-17(5,20)14-12(10-15(2,3)19)6-8-16(13,14)4/h12-14,19-20H,6-10H2,1-5H3/t12-,13-,14+,16+,17+/m1/s1 298.21 BXGC0034479 3beta,22beta,24-Trihydroxyoleana-12-ene-30-oic acid gamma-lactone C30H46O4 AXIVEZBRJDDWRQ-ZRZJEJNWSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C[C@H]1OC2=O)C)C)C)C InChI=1S/C30H46O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7,19-23,31-32H,8-17H2,1-6H3/t19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+/m0/s1 470.34 102482971 BXGC0034480 Claulansine E C16H13NO3 VKERTODBIWZOJC-ZDUSSCGKSA-N COc1c2[C@@H](O)CC(=O)c2cc2c1[nH]c1c2cccc1 InChI=1S/C16H13NO3/c1-20-16-14-10(12(18)7-13(14)19)6-9-8-4-2-3-5-11(8)17-15(9)16/h2-6,13,17,19H,7H2,1H3/t13-/m0/s1 (1S)-1-hydroxy-10-methoxy-2,9-dihydro-1H-cyclopenta[b]carbazol-3-one 267.09 57409549 CHEMBL2035834 BXGC0034481 3beta-[3-O-(beta-D-Glucopyranosyl)-beta-D-fucopyranosyloxy]urs-12-ene-27,28-dioic acid 27-(beta-D-glucopyranosyl) ester C48H76O19 NBWKXBHUWZKQKG-NCYGRLIXSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-20-10-15-47(42(59)60)16-17-48(43(61)67-40-36(57)34(55)32(53)25(19-50)64-40)23(29(47)21(20)2)8-9-27-45(6)13-12-28(44(4,5)26(45)11-14-46(27,48)7)65-41-37(58)38(30(51)22(3)62-41)66-39-35(56)33(54)31(52)24(18-49)63-39/h8,20-22,24-41,49-5 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2- 956.5 44593498 CHEMBL493933 BXGC0034482 ent-Thujopsan-7beta-ol C15H24O2 DQQQGAFDHZXUFN-QPKOPYBWSA-N O=C1C[C@](C)(O)[C@@H]2[C@]3([C@]1(C)CCCC3(C)C)C2 InChI=1S/C15H24O2/c1-12(2)6-5-7-13(3)11(16)9-14(4,17)10-8-15(10,12)13/h10,17H,5-9H2,1-4H3/t10-,13-,14+,15-/m1/s1 (1aS,2S,4aS,8aR)-2-hydroxy-2,4a,8,8-tetramethyl-1,1a,3,5,6,7-hexahydrocyclopropa[d]naphthalen-4-one 236.18 14527040 BXGC0034483 (15S)-11,16-Dihydroxy-12-(beta-D-glucopyranosyloxy)abieta-8,11,13-triene-19-oic acid beta-D-glucopyranosyl ester C32H48O15 KJRLDWGHZUUHJO-BDONCRHMSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]2(C)CCC[C@]3([C@H]2CCc2c3c(O)c(c(c2)[C@@H](CO)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H48O15/c1-13(10-33)15-9-14-5-6-18-31(2,19(14)22(38)27(15)46-28-25(41)23(39)20(36)16(11-34)44-28)7-4-8-32(18,3)30(43)47-29-26(42)24(40)21(37)17(12-35)45-29/h9,13,16-18,20-21,23-26,28-29,33-42H,4-8,10-12H2,1-3H3/t13-,16-,17-,18-,20-,21-,23+,24+, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,10aR)-5-hydroxy-7-[(2S)-1-hydroxypropan-2-yl]-1,4a-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate 672.3 24879400 CHEMBL448745 BXGC0034484 centellasaponin B C42H68O16 JSQCMNXZFPMWES-WRBXKWMASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O16/c1-18-9-10-42(37(54)58-36-32(52)30(50)28(48)24(57-36)16-55-35-31(51)29(49)27(47)23(15-43)56-35)12-11-40(5)20(26(42)19(18)2)7-8-25-38(3)13-22(46)34(53)39(4,17-44)33(38)21(45)14-41(25,40)6/h7,18-19,21-36,43-53H,8-17H2,1-6H3/t18-,19+,21-,2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8 828.45 101140416 BXGC0034485 senegin II C70H104O32 MNXFXXWQAAMVMW-OAKGEGTJSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CCC5[C@@]4(C)CCC4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O[C@H](CO) InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74 (2S,3R,4S,6aR,6bR,8aS,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)pro 1456.65 118701657 BXGC0034486 (S)-alpha,4'-Dihydroxy-3'-methoxypropiophenone C10H12O4 XADGCRVOLDLTQY-LURJTMIESA-N COc1cc(ccc1O)C(=O)[C@@H](O)C InChI=1S/C10H12O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,11-12H,1-2H3/t6-/m0/s1 (2S)-2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one 196.07 12181418 BXGC0034487 n.a C60H102O28 LDIAQNKCRRXZCD-WWQLTKNNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@@](O[C@@H]2O[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H] InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-53-48(78)43(73)40(70)31(84-53)23-79-51-46(76)41(71)36(66)27(19-61)80-51)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-54-49(44(74)38(68)29(21-63)82-54)87-55-50(45(75)39(69)30(22- 1270.66 BXGC0034488 n.a C30H46O2 HDFDMBHCIVUCNC-YPQIVUBBSA-N CC(=C1C(=O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)CC[C@H]1[C@]2(C)CCC(=O)C1(C)C)C)C)C InChI=1S/C30H46O2/c1-18(2)25-19-11-15-29(7)23(28(19,6)17-20(25)31)10-9-22-27(5)14-13-24(32)26(3,4)21(27)12-16-30(22,29)8/h19,21-23H,9-17H2,1-8H3/t19-,21+,22-,23+,27-,28-,29+,30+/m0/s1 438.35 BXGC0034489 Malvidin-3-arabinoside C22H22O11 ZWAAFZOEMBEAAF-OEUULTMXSA-O COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C22H22O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27)/p+1/t13-,18+,20-,22+/m1/s1 (2S,3R,4S,5R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol 464.13 6325587 BXGC0034490 Kealiinine A C20H19N3O3 LWHVSHIPEZJGGL-UHFFFAOYSA-N COc1ccc(cc1)c1c2cc(O)c(cc2cc2c1[nH]c(=N)n2C)OC InChI=1S/C20H19N3O3/c1-23-15-8-12-9-17(26-3)16(24)10-14(12)18(19(15)22-20(23)21)11-4-6-13(25-2)7-5-11/h4-10,24H,1-3H3,(H2,21,22) 2-amino-6-methoxy-9-(4-methoxyphenyl)-3-methylbenzo[f]benzimidazol-7-ol 349.14 9997944 CHEMBL488196 BXGC0034491 Bruceoside B C32H42O16 JMEAKUYWADWLJX-BBWHPYNFSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h6,13,15-16,18-21,23-26,28,33,36-40H,7-10H2,1-5H3/t13-,15-,16-,18-,19+,20-,21-,23- 682.25 11490891 BXGC0034492 Loniceroside B C58H94O25 ZAPWQTQNJAINHZ-HITXLQCSSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@ InChI=1S/C58H94O25/c1-24-34(62)39(67)43(71)48(77-24)81-45-37(65)29(61)21-75-50(45)80-33-12-13-54(5)31(55(33,6)23-59)11-14-57(8)32(54)10-9-26-27-19-53(3,4)15-17-58(27,18-16-56(26,57)7)52(73)83-51-46(82-49-44(72)40(68)35(63)25(2)78-49)41(69)38(66)30(79-51)2 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-tr 1190.61 10057143 BXGC0034493 7,4'-Dihydroxyflavan C15H14O3 YXMLGIGHGPSEKA-AWEZNQCLSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m0/s1 (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol 242.09 158280 CHEMBL463168 BXGC0034494 1-Octatriacontanol C38H78O ZWWTXCMUMXNPPD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C38H78O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39/h39H,2-38H2,1H3 octatriacontan-1-ol 550.61 13847926 BXGC0034495 Yinyanghuo E C20H16O6 FIKLOAGOJKGOFT-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c2c(c1)C=CC(O2)(C)C InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(24)19(10)26-20)16-9-14(23)18-13(22)7-12(21)8-17(18)25-16/h3-9,21-22,24H,1-2H3 5,7-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one 352.09 5315397 BXGC0034496 ophiopogonanone E C19H20O7 FMFZMWWKEGLLRS-UHFFFAOYSA-N COc1ccc(c(c1)O)CC1COc2c(C1=O)c(O)c(c(c2OC)O)C InChI=1S/C19H20O7/c1-9-15(21)14-17(23)11(8-26-18(14)19(25-3)16(9)22)6-10-4-5-12(24-2)7-13(10)20/h4-5,7,11,20-22H,6,8H2,1-3H3 5,7-dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-6-methyl-2,3-dihydrochromen-4-one 360.12 5316797 CHEMBL1094630 BXGC0034497 Oxyguttiferone K2 C38H48O6 FYLGKUMBFTYCET-HYOCDBLYSA-N CC(=CC[C@]12C[C@@H](CC=C(C)C)[C@]([C@@](C2=O)(C(=O)c2c1oc1cc(O)c(cc1c2=O)O)CC=C(C)C)(C)CCC=C(C)C)C InChI=1S/C38H48O6/c1-22(2)11-10-16-36(9)26(13-12-23(3)4)21-37(17-14-24(5)6)34-31(33(42)38(36,35(37)43)18-15-25(7)8)32(41)27-19-28(39)29(40)20-30(27)44-34/h11-12,14-15,19-20,26,39-40H,10,13,16-18,21H2,1-9H3/t26-,36+,37+,38-/m1/s1 600.35 102164366 BXGC0034498 n.a C20H30O4 NLKCAXRWGIRDDQ-WTPAFRAOSA-N OC[C@@]12CCC[C@]([C@H]1C[C@H]([C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)O)(C)CO InChI=1S/C20H30O4/c1-12-13-4-5-14-19(11-22)7-3-6-18(2,10-21)15(19)8-16(23)20(14,9-13)17(12)24/h13-16,21-23H,1,3-11H2,2H3/t13-,14+,15-,16-,18-,19-,20-/m1/s1 334.21 90670219 CHEMBL3233978 BXGC0034499 Codotubulosine B C18H26NO6 MPOXVVPNIFJQBF-BRSBDYLESA-N OC[C@@H]1[C@@H](OC(=O)C)[C@@H]([C@H]([N+]1(C)C)c1ccc(cc1)OC)OC(=O)C InChI=1S/C18H26NO6/c1-11(21)24-17-15(10-20)19(3,4)16(18(17)25-12(2)22)13-6-8-14(23-5)9-7-13/h6-9,15-18,20H,10H2,1-5H3/q+1/t15-,16-,17-,18-/m1/s1 [(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] acetate 352.18 102508688 BXGC0034500 n.a C24H28O3 FSSUIGNVZSBFPI-BLSBEMRDSA-N CC(=CCc1c(O)cc2c(c1/C=C\c1ccccc1)C[C@H](O2)C(O)(C)C)C InChI=1S/C24H28O3/c1-16(2)10-12-19-18(13-11-17-8-6-5-7-9-17)20-14-23(24(3,4)26)27-22(20)15-21(19)25/h5-11,13,15,23,25-26H,12,14H2,1-4H3/b13-11-/t23-/m0/s1 364.2 BXGC0034501 1beta-Dehydroxy-4alpha-deacetylbaccatin IV C30H42O12 BIDLYGKKXKMZLW-QBTYGAHZSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)C)[C@@H]3[C@]4(O)CO[C@@H]4C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C30H42O12/c1-13-20(38-14(2)31)10-19-24(40-16(4)33)26-29(9,21(39-15(3)32)11-22-30(26,36)12-37-22)27(42-18(6)35)25(41-17(5)34)23(13)28(19,7)8/h19-22,24-27,36H,10-12H2,1-9H3/t19-,20-,21-,22+,24+,25+,26-,27-,29+,30-/m0/s1 594.27 5316471 BXGC0034502 Sumaresinolic acid C30H48O4 KLHSKTMVSOWVLD-FADATJPDSA-N O[C@@H]1C[C@]2(C)C([C@@]3(C1C(C)(C)[C@H](CC3)O)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21?,22-,23?,27+,28+,29+,30-/m0/s1 (4aS,6aS,6bR,8R,10S,12aR,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 23723041 CHEMBL1698617 BXGC0034503 Oblongifoliagarcinine A C17H16O3 CCGFYOXYYBRBLH-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(O)c2c(c1)C=CC(O2)(C)C InChI=1S/C17H16O3/c1-17(2)8-7-12-9-13(10-15(19)16(12)20-17)11-3-5-14(18)6-4-11/h3-10,18-19H,1-2H3 6-(4-hydroxyphenyl)-2,2-dimethylchromen-8-ol 268.11 24882248 BXGC0034504 Phaeocaulisin E C15H24O3 TXIKNNOOLCGADE-DHMWGJHJSA-N CC(=C1C[C@H]2[C@H]([C@@](CC1=O)(C)O)CC[C@]2(C)O)C InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14+,15+/m1/s1 (3S,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one 252.17 14633000 CHEMBL2386504 BXGC0034505 Taxuspine N C46H57NO14 QSFNPGPZKAEJTK-GIVPQAIGSA-N O=C(O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3([C@@H]([C@@H](C(=C1C)C2(C)C)OC(=O)c1ccccc1)OC(=O)C)C)OC(=O)C)OC(=O)C)CC(c1ccccc1)N(C)C InChI=1S/C46H57NO14/c1-25-33(59-36(52)21-32(47(9)10)30-17-13-11-14-18-30)23-46(54)41(58-28(4)50)39-44(8,34(56-26(2)48)22-35-45(39,24-55-35)61-29(5)51)40(57-27(3)49)38(37(25)43(46,6)7)60-42(53)31-19-15-12-16-20-31/h11-20,32-35,38-41,54H,21-24H2,1-10H3/t32? 847.38 5321755 BXGC0034506 n.a C23H28O7 DFCLHINCVSRYBX-KPEOFTLSSA-N CC1=C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)C[C@@]2([C@@H](C[C@@H]1OC(=O)C(=C)C)O2)C InChI=1S/C23H28O7/c1-11(2)20(24)27-15-9-18-23(7,30-18)10-17(29-21(25)12(3)4)19-14(6)22(26)28-16(19)8-13(15)5/h8,15-19H,1,3,6,9-10H2,2,4-5,7H3/t15-,16+,17+,18+,19-,23+/m0/s1 416.18 BXGC0034507 1,2,4,5-Tetraisopropylbenzene C18H30 ROXLYQQDLJJEBE-UHFFFAOYSA-N CC(c1cc(C(C)C)c(cc1C(C)C)C(C)C)C InChI=1S/C18H30/c1-11(2)15-9-17(13(5)6)18(14(7)8)10-16(15)12(3)4/h9-14H,1-8H3 1,2,4,5-tetra(propan-2-yl)benzene 246.23 69456 BXGC0034508 n.a C22H34O6 QCJKXQWAFFZFLJ-WOJBJXKFSA-N CCCCC[C@@H](OC(=O)C)C[C@H](OC(=O)C)CCc1ccc(c(c1)OC)OC InChI=1S/C22H34O6/c1-6-7-8-9-19(27-16(2)23)15-20(28-17(3)24)12-10-18-11-13-21(25-4)22(14-18)26-5/h11,13-14,19-20H,6-10,12,15H2,1-5H3/t19-,20-/m1/s1 394.24 124356391 BXGC0034509 n.a C27H42O3 DWCSNWXARWMZTG-XGPXGWHGSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@H]1CCC3=C[C@H](CC[C@@]3([C@@H]1CC2)C)O)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,19-24,28H,5-12,14-15H2,1-4H3/t16-,17-,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1 414.31 BXGC0034510 Neointermedeol C15H26O DPQYOKVMVCQHMY-TUVASFSCSA-N CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@@](C)(O)CCC2)C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,14-,15+/m1/s1 (1S,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 222.2 11877394 BXGC0034511 19-hydroxybaccatin III C31H38O12 SYDMVWLQJZBPIU-VHLOTGQHSA-N OC[C@]12[C@@H](O)C[C@@H]3[C@]([C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(C(C(=C(C)[C@H](C2)O)[C@H](C1=O)OC(=O)C)(C)C)O)(CO3)OC(=O)C InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 602.24 5318151 CHEMBL447792 BXGC0034512 n.a C47H76O17 NFIQKUQYFSTGFU-GTAVIFCDSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@@]34CC[C@@]5(C(=CC[C@@H]6[C@@]5(C)CC[C@H]5[C@@]6(C)CC[C@H](C5(C)C)O[C@H]5OC[C@@H]([C@H]([C@@H]5O)O)O)[C@H]4CC(CC3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-37(57)34(54)32(52)26(62-40)21-60-38-36(56)33(53)31(51)25(19-48)61-38)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)63-39-35(55)30(50)24(49)20-59-39/h8,23-40,48-57H,9-21H2,1-7H3 912.51 BXGC0034513 n.a C15H16O9 MMPBHSBVPREJQC-WSWLIKMPSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc3c2oc(=O)cc3)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10-,11-,12-,15+/m1/s1 7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 340.08 22524175 BXGC0034514 [(R)-2,3-Dihydroxypropyl]5-(dimethylarsinyl)-5-deoxy-beta-D-ribofuranoside C10H21AsO7 GPGHDFGTUWSQOQ-VVULQXIFSA-N OC[C@H](CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[As](=O)(C)C)O InChI=1S/C10H21AsO7/c1-11(2,16)3-7-8(14)9(15)10(18-7)17-5-6(13)4-12/h6-10,12-15H,3-5H2,1-2H3/t6-,7-,8-,9-,10-/m1/s1 (2R,3R,4S,5S)-2-[(2R)-2,3-dihydroxypropoxy]-5-(dimethylarsorylmethyl)oxolane-3,4-diol 328.05 11198221 BXGC0034515 n.a C50H80O22 KCPKRFGAFUBIBG-IPYWSOHGSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)[C@@H]([C@H]([C@@H] InChI=1S/C50H80O22/c1-20(17-64-44-40(61)38(59)36(57)31(16-51)68-44)9-12-50(63-6)21(2)33-30(72-50)15-27-25-8-7-23-13-24(52)14-32(49(23,5)26(25)10-11-48(27,33)4)69-47-43(71-46-41(62)37(58)34(55)22(3)67-46)42(29(54)19-66-47)70-45-39(60)35(56)28(53)18-65-45/h 1032.51 BXGC0034516 Wighteone C20H18O5 KIMDVVKVNNSHGZ-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one 338.12 5281814 50114967 CHEMBL393222 BXGC0034517 Taraxerone C30H48O DBCAVZSSFGIHQZ-QXSYGDFLSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22-,23+,27-,28-,29-,30+/m0/s1 (4aR,6aR,6aS,8aR,12aR,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one 424.37 11877465 BXGC0034518 n.a C21H30O9 HGFWSEPBYRBDOL-MMEFBCANSA-N OC[C@H]1O[C@H](O[C@H]2CC(=C)[C@H]3[C@@H]([C@@H]4[C@@H]2[C@H](C)C(=O)O4)[C@@H](C(=O)C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h8-10,12-19,21-22,24-26H,1,4-6H2,2-3H3/t8-,9+,10+,12+,13-,14+,15-,16-,17+,18-,19-,21+/m1/s1 426.19 BXGC0034519 Phlorhizin C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-M OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)[O-])O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/p-1/t16-,18-,19+,20-,21-/m1/s1 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenolate 435.13 46926173 BXGC0034520 1,7-Dihydroxy-3,7-dimethyl-2,5-octadiene-4-one C10H16O3 MZBLACMUNJCJEH-HLQBBKRNSA-N OC/C=C(/C(=O)/C=C/C(O)(C)C)\C InChI=1S/C10H16O3/c1-8(5-7-11)9(12)4-6-10(2,3)13/h4-6,11,13H,7H2,1-3H3/b6-4+,8-5+ (2E,5E)-1,7-dihydroxy-3,7-dimethylocta-2,5-dien-4-one 184.11 13855812 BXGC0034521 7alpha,18-Diacetoxyabieta-8(14)-ene-13beta-ol C24H38O5 KQVWNDSMMYPVJY-JGQJCFNXSA-N CC(=O)O[C@@H]1C[C@H]2[C@@](C)(CCC[C@@]2([C@@H]2C1=C[C@](O)(CC2)C(C)C)C)COC(=O)C InChI=1S/C24H38O5/c1-15(2)24(27)11-8-19-18(13-24)20(29-17(4)26)12-21-22(5,14-28-16(3)25)9-7-10-23(19,21)6/h13,15,19-21,27H,7-12,14H2,1-6H3/t19-,20+,21-,22-,23+,24+/m0/s1 [(1R,4aS,4bR,7S,9R,10aR)-9-acetyloxy-7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate 406.27 11165677 BXGC0034522 Cyclo(Pro-Pro-) C10H14N2O2 BKASXWPLSXFART-YUMQZZPRSA-N O=C1[C@@H]2CCCN2C(=O)[C@H]2N1CCC2 InChI=1S/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2/t7-,8-/m0/s1 (5aS,10aS)-1,2,3,5a,6,7,8,10a-octahydrodipyrrolo[1,2-c:1',2'-f]pyrazine-5,10-dione 194.11 736756 BXGC0034523 n.a C29H38O7 AHWVWLFZGBNUBP-NURSXHSWSA-N CO[C@H]1OC(=O)C(=C1)[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)[C@@H]([C@@H]2[C@]1(C)C=CC(=O)C2(C)C)O InChI=1S/C29H38O7/c1-15(30)35-24-22(32)23-26(2,3)20(31)11-13-28(23,5)19-10-12-27(4)17(8-9-18(27)29(19,24)6)16-14-21(34-7)36-25(16)33/h9,11,13-14,17,19,21-24,32H,8,10,12H2,1-7H3/t17-,19+,21-,22+,23-,24+,27-,28+,29-/m0/s1 498.26 BXGC0034524 (2S,3R)-3-Ethoxy-2,3-bis(3-methoxy-4-hydroxyphenyl)propane-1-ol C19H24O6 TWNHRYYCHRBTKZ-KUHUBIRLSA-N CCO[C@H]([C@@H](c1ccc(c(c1)OC)O)CO)c1ccc(c(c1)OC)O InChI=1S/C19H24O6/c1-4-25-19(13-6-8-16(22)18(10-13)24-3)14(11-20)12-5-7-15(21)17(9-12)23-2/h5-10,14,19-22H,4,11H2,1-3H3/t14-,19+/m1/s1 4-[(1R,2S)-1-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-2-methoxyphenol 348.16 11759831 BXGC0034525 icas#9 C20H25NO7 GIZBXORWWXIWKX-VEZRURDRSA-N OC(=O)CC[C@H](O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2c1cccc2)C InChI=1S/C20H25NO7/c1-11(7-8-18(23)24)26-20-16(22)9-17(12(2)27-20)28-19(25)14-10-21-15-6-4-3-5-13(14)15/h3-6,10-12,16-17,20-22H,7-9H2,1-2H3,(H,23,24)/t11-,12+,16-,17-,20-/m1/s1 (4R)-4-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxypentanoic acid 391.16 44205804 BXGC0034526 n.a C20H25NO7 GIZBXORWWXIWKX-VEZRURDRSA-M [O-]C(=O)CC[C@H](O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2c1cccc2)C InChI=1S/C20H25NO7/c1-11(7-8-18(23)24)26-20-16(22)9-17(12(2)27-20)28-19(25)14-10-21-15-6-4-3-5-13(14)15/h3-6,10-12,16-17,20-22H,7-9H2,1-2H3,(H,23,24)/p-1/t11-,12+,16-,17-,20-/m1/s1 390.16 134160325 BXGC0034527 Cyclobuxophylline K C26H41NO HHRXHLXZXPRKOE-WSYJSIOHSA-N C/C=C\1/C(=O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)N(C)C)C InChI=1S/C26H41NO/c1-8-17-18(28)15-24(5)20-10-9-19-22(2,3)21(27(6)7)11-12-25(19)16-26(20,25)14-13-23(17,24)4/h8,19-21H,9-16H2,1-7H3/b17-8-/t19-,20-,21-,23+,24-,25+,26-/m0/s1 383.32 50908834 CHEMBL1651048 BXGC0034528 n.a C32H50O4 KFPACOJXQVOAQP-DJVADUDQSA-N CC(=O)O[C@@H]([C@@H]1OC1(C)C)C[C@@H]([C@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C32H50O4/c1-19(18-24(35-20(2)33)27-29(5,6)36-27)21-12-16-32(9)23-10-11-25-28(3,4)26(34)14-15-30(25,7)22(23)13-17-31(21,32)8/h10,19,21-22,24-25,27H,11-18H2,1-9H3/t19-,21+,22-,24+,25-,27-,30+,31-,32+/m0/s1 498.37 BXGC0034529 Neopterin C9H11N5O4 BMQYVXCPAOLZOK-INEUFUBQSA-N OC[C@H]([C@@H](c1cnc2c(n1)c(O)nc(=N)[nH]2)O)O InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1 2-amino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-1H-pteridin-4-one 253.08 135460965 NEO BXGC0034530 Wallichilide C25H32O5 HADAHVQGKBBPPW-VATMFNGQSA-N CCCCC(=O)[C@@]12CC[C@@H]([C@H]3[C@@H]1C1=C(CC3)/C(=C/CCC)/OC1=O)C=C2C(=O)OC InChI=1S/C25H32O5/c1-4-6-8-19-17-11-10-16-15-12-13-25(20(26)9-7-5-2,18(14-15)23(27)29-3)22(16)21(17)24(28)30-19/h8,14-16,22H,4-7,9-13H2,1-3H3/b19-8-/t15-,16+,22-,25+/m1/s1 412.22 10873344 BXGC0034531 kansenonol C30H48O3 HGMDURCSONKDEI-DEYHTPJLSA-N C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C InChI=1S/C30H48O3/c1-19(10-9-14-26(2,3)33)20-11-17-30(8)25-21(12-16-29(20,30)7)28(6)15-13-24(32)27(4,5)23(28)18-22(25)31/h9,14,19-20,23-24,32-33H,10-13,15-18H2,1-8H3/b14-9+/t19-,20+,23+,24+,28-,29+,30-/m1/s1 (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 456.36 21629617 CHEMBL469076 BXGC0034532 Cyanidin 3-O-(6-O-p-coumaroyl)glucoside C30H26O13 QAOBEOXFSUJDJL-SHPGVJHPSA-O Oc1ccc(cc1)C=CC(=[O+]C[C@H]1O[C@@H](Oc2cc3c(oc2c2ccc(c(c2)O)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26-,27+,28-,30-/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 595.15 5282067 CHEMBL4211858 BXGC0034533 harpagide C15H24O9 VELYAQRXBJLJAK-XKKWFBPMSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1 (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 348.14 6325127 CHEMBL3810218 BXGC0034534 n.a C19H28O3 ZCKXZEHILIXDGE-ULFHPQTPSA-N O[C@H]1CC[C@]2(C(=C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2)O)C)C InChI=1S/C19H28O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h7,11-15,20-21H,3-6,8-10H2,1-2H3/t11-,12-,13+,14-,15-,18+,19+/m0/s1 304.2 BXGC0034535 Cadina-9,11(12)-diene C15H24 DZTRMTFGDPGXQR-LLGZUXRYSA-N C[C@H]1CCC2[C@@H](C1)C(CC=C2C)C(=C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,11,13-15H,1,5,7-9H2,2-4H3/t11-,13?,14?,15-/m0/s1 (3S,4aS)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene 204.19 5315586 BXGC0034536 n.a C15H12O8 PPAPWJFTNNEWSW-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)Oc1c(C)cc(cc1O)C(=O)O InChI=1S/C15H12O8/c1-6-2-7(14(20)21)3-11(18)13(6)23-15(22)8-4-9(16)12(19)10(17)5-8/h2-5,16-19H,1H3,(H,20,21) 320.05 BXGC0034537 n.a C19H36O3 YURWZDJEVHQYGV-GOSISDBHSA-N CCCCCCCCC=CCCCCCC[C@H](C(=O)OC)O InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h10-11,18,20H,3-9,12-17H2,1-2H3/t18-/m1/s1 312.27 BXGC0034538 4,4'-(Hexafluoroisopropylidene)bis(ethenyloxybenzene) C19H14F6O2 CEPVZCQMBPANHW-UHFFFAOYSA-N C=COc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)OC=C InChI=1S/C19H14F6O2/c1-3-26-15-9-5-13(6-10-15)17(18(20,21)22,19(23,24)25)14-7-11-16(12-8-14)27-4-2/h3-12H,1-2H2 1-ethenoxy-4-[2-(4-ethenoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene 388.09 18739272 BXGC0034539 Ferruginoside C C37H50O19 FAWZJJGBNPBDHC-YTODNAJMSA-N COc1ccc(cc1O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C37H50O19/c1-16-26(41)28(43)30(45)35(52-16)51-15-24-33(55-25(40)10-7-18-5-8-20(38)23(14-18)49-4)34(56-37-31(46)29(44)27(42)17(2)53-37)32(47)36(54-24)50-12-11-19-6-9-22(48-3)21(39)13-19/h5-10,13-14,16-17,24,26-39,41-47H,11-12,15H2,1-4H3/b10-7+/t16 [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 798.29 10581173 50269515 CHEMBL506920 BXGC0034540 korundamine A C47H48N2O8 NYSXYPCUWVSERK-VDKIKQQVSA-N COc1c2c(C[C@H](N=C2C)C)cc(c1c1cc(c(c2c1cc(C)cc2OC)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C)O InChI=1S/C47H48N2O8/c1-20-10-27-29(41-33-15-23(4)49-25(6)40(33)35(51)19-36(41)52)17-31(45(53)43(27)37(12-20)55-7)32-18-30(28-11-21(2)13-38(56-8)44(28)46(32)54)42-34(50)16-26-14-22(3)48-24(5)39(26)47(42)57-9/h10-13,16-19,22-23,25,49-54H,14-15H2,1-9H3/t22-, 768.34 479267 CHEMBL47582 BXGC0034541 Simiglaside C C38H44O20 VIYLZUDAAGEJSD-YHORUEPESA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)O)(CO)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O)OC(=O)C)ccc1O InChI=1S/C38H44O20/c1-19(40)51-17-29-34(53-20(2)41)33(48)35(54-21(3)42)37(55-29)58-38(18-39)36(56-31(46)13-9-23-7-11-25(44)27(15-23)50-5)32(47)28(57-38)16-52-30(45)12-8-22-6-10-24(43)26(14-22)49-4/h6-15,28-29,32-37,39,43-44,47-48H,16-18H2,1-5H3/b12-8+,13- [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 820.24 11972467 BXGC0034542 n.a C82H54O52 SGSLDKSUNBFVSD-UTIVGCTBSA-N Oc1cc(cc(c1O)Oc1c(O)c(O)c(c2c1C(=O)O[C@@H]1[C@@H](COC(=O)c3c2c(O)c(c(c3)O)O)O[C@H]([C@H]2[C@H]1OC(=O)c1cc(c3c(C(=O)O2)cc(O)c(c3O)O)c(c(c1O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c( InChI=1S/C82H54O52/c83-25-1-14(2-26(84)47(25)95)71(112)133-81-70-68(130-79(120)24-6-17(44(92)61(109)46(24)94)37-19(76(117)132-70)8-29(87)50(98)55(37)103)65-35(126-81)13-123-74(115)21-10-31(89)53(101)58(106)40(21)41-42(80(121)128-65)66(63(111)62(110)59(41) 1870.16 BXGC0034543 2-Isopropyl-5-hydroxy-7-methoxychromone C13H14O4 UEJGNIOMBXIDSQ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)C(C)C InChI=1S/C13H14O4/c1-7(2)11-6-10(15)13-9(14)4-8(16-3)5-12(13)17-11/h4-7,14H,1-3H3 5-hydroxy-7-methoxy-2-propan-2-ylchromen-4-one 234.09 11413645 CHEMBL448577 BXGC0034544 Oblongifoliagarcinine C C22H22O3 MCFNMYNIZCFNFK-UHFFFAOYSA-N Oc1cc(cc2c1OC(C)(C)C=C2)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C22H22O3/c1-21(2)9-7-15-11-14(5-6-19(15)24-21)17-12-16-8-10-22(3,4)25-20(16)18(23)13-17/h5-13,23H,1-4H3 6-(2,2-dimethylchromen-6-yl)-2,2-dimethylchromen-8-ol 334.16 24882249 BXGC0034545 n.a C22H24O6 ANRYVYXUTFJPOR-ZDUSSCGKSA-N COc1cc(O)c(c2c1C[C@@H](CO2)c1ccc(c(c1O)CC=C(C)C)O)C=O InChI=1S/C22H24O6/c1-12(2)4-5-15-18(24)7-6-14(21(15)26)13-8-16-20(27-3)9-19(25)17(10-23)22(16)28-11-13/h4,6-7,9-10,13,24-26H,5,8,11H2,1-3H3/t13-/m0/s1 384.16 BXGC0034546 n.a C20H16O6 XCWUWQXTHOXUPO-VAWYXSNFSA-N C/C(=C(\C(=O)c1ccc2c(c1)OCO2)/C)/C(=O)c1ccc2c(c1)OCO2 InChI=1S/C20H16O6/c1-11(19(21)13-3-5-15-17(7-13)25-9-23-15)12(2)20(22)14-4-6-16-18(8-14)26-10-24-16/h3-8H,9-10H2,1-2H3/b12-11+ 352.09 BXGC0034547 Cimiracemate D C20H20O8 BMUMFENOGAOBAV-XBXARRHUSA-N COC(c1ccc(c(c1)O)O)C(=O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C20H20O8/c1-26-18-9-12(3-6-15(18)22)4-8-19(25)28-11-17(24)20(27-2)13-5-7-14(21)16(23)10-13/h3-10,20-23H,11H2,1-2H3/b8-4+ [3-(3,4-dihydroxyphenyl)-3-methoxy-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 388.12 5315878 BXGC0034548 n.a C41H44O24 OFQWLDJQLTUOPM-VTFVVPIRSA-N OC[C@@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C41H44O24/c42-11-24-29(52)32(55)34(57)39(61-24)59-16-9-21(48)27-23(10-16)60-35(15-3-5-18(45)20(47)8-15)36(31(27)54)64-41-38(33(56)30(53)25(12-43)62-41)65-40-37(28(51)22(49)13-58-40)63-26(50)6-2-14-1-4-17(44)19(46)7-14/h1-10,22,24-25,28-30,32-34,3 920.22 BXGC0034549 Chuanbeinone C26H41NO2 HACRWLXAPKHHLM-HDMFEEIWSA-N OC1CC[C@]2(C(C1)C(=O)CC1C2CC2C1CCC1C2CN2C[C@@H](C)CCC2C1)C InChI=1S/C26H41NO2/c1-15-3-5-17-9-16-4-6-19-20(22(16)14-27(17)13-15)11-23-21(19)12-25(29)24-10-18(28)7-8-26(23,24)2/h15-24,28H,3-14H2,1-2H3/t15-,16?,17?,18?,19?,20?,21?,22?,23?,24?,26+/m0/s1 399.31 5315861 BXGC0034550 n.a C44H65NO13 KFUFLYSBMNNJTF-UKTJEOOISA-N CO[C@@H]1/C=C/C=C(\C)/C[C@H](C)[C@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@]1(O)C[C@@H](OC(=O)/C=C/C(=NC2=C(O)CCC2=O)O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)\OC)\C)C InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,1 815.45 BXGC0034551 Caesalpin F C26H36O9 DPGQCKFUTIWGSN-PQUAZHNMSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@]([C@@H]1CC2)(C)O)O)(C)C InChI=1S/C26H36O9/c1-13(27)33-20-21(34-14(2)28)23(4,5)26(31)10-8-16-18(24(26,6)22(20)35-15(3)29)12-19-17(9-11-32-19)25(16,7)30/h9,11,16,18,20-22,30-31H,8,10,12H2,1-7H3/t16-,18+,20+,21-,22+,24+,25+,26-/m1/s1 [(1R,2S,3S,4aR,6aR,7S,11aS,11bS)-1,3-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate 492.24 101937720 BXGC0034552 Lablaboside F C66H106O31 NRWHQLLFSRFPCQ-KBZLXKEOSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([ InChI=1S/C66H106O31/c1-24-34(69)38(73)45(80)54(86-24)92-48-26(3)88-56(47(82)44(48)79)95-51-41(76)37(72)30(23-68)90-58(51)97-60(85)66-19-17-61(4,5)21-28(66)27-11-12-32-63(8)15-14-33(62(6,7)31(63)13-16-65(32,10)64(27,9)18-20-66)91-59-52(43(78)42(77)49(93-59 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-4,4,6a,6b 1394.67 21591284 BXGC0034553 4-Methyl-2-propyl-1-pentanol C9H20O IGSWOIOCVJEQRH-UHFFFAOYSA-N CCCC(CC(C)C)CO InChI=1S/C9H20O/c1-4-5-9(7-10)6-8(2)3/h8-10H,4-7H2,1-3H3 4-methyl-2-propylpentan-1-ol 144.15 103862 BXGC0034554 zanthocadinanine B C37H45NO5 RDACIPRKFVDYFL-OCUKVJEXSA-N CO[C@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C[C@@H]1c2c(OC)c(OC)ccc2c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30+,37+/m0/s1 (13R)-13-[[(4aR,5R,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 583.33 44567551 CHEMBL447083 BXGC0034555 Macaflavone I C25H24O6 NRGDUDNBWFMMIW-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2cc2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)C InChI=1S/C25H24O6/c1-13(2)5-7-16-22-15(9-10-25(3,4)31-22)11-17-20(28)21(29)23(30-24(16)17)14-6-8-18(26)19(27)12-14/h5-6,8-12,26-27,29H,7H2,1-4H3 8-(3,4-dihydroxyphenyl)-7-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 420.16 44258685 BXGC0034556 (Z)-Isoprelaurefucin C15H20Br2O2 ZZAINMHCOZIURO-FPZONJSYSA-N C#C/C=C\C[C@H]1O[C@@H]2C[C@H]1O[C@H](C[C@H]2Br)[C@H](CC)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-9-14(18-12)11(17)8-13(19-15)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14+,15+/m0/s1 (1R,2R,4R,6R,7R)-2-bromo-4-[(1S)-1-bromopropyl]-7-[(Z)-pent-2-en-4-ynyl]-5,8-dioxabicyclo[4.2.1]nonane 389.98 101599860 BXGC0034557 3-[2-O-[6-O-(3-Methoxy-4-hydroxy-trans-cinnamoyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyloxy]-4',5,7-trihydroxyflavone C37H38O19 ZVSLMENFANKRLA-YOSJVENPSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)41)3-9-25(43)51-14-24-28(45)30(47)32(49)36(54-24)56-35-31(48)27(44)23(13-38)53-37(35)55-34-29(46)26-20(42)11-18(40)12-22(26)52-33(34)16-4-6-17(39)7-5-16/h2-12,23-24,27-28,30-32,35-42,44-45,47-49H,13-14H2,1H3/b9- [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 786.2 10795355 CHEMBL505056 BXGC0034558 Scutebarbatine X C34H38N2O10 LOVZWLNTNWLURP-NCDJTCFZSA-N CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)OC(=O)c1cccnc1)C)CC1=C(O)C(=O)OC1 InChI=1S/C34H38N2O10/c1-19-9-6-12-24-32(19,3)27(45-29(39)21-10-7-13-35-16-21)28(46-30(40)22-11-8-14-36-17-22)34(5,42)33(24,4)25(44-20(2)37)15-23-18-43-31(41)26(23)38/h7-11,13-14,16-17,24-25,27-28,38,42H,6,12,15,18H2,1-5H3/t24-,25-,27-,28-,32-,33-,34-/m0/s [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate 634.25 91895318 CHEMBL3944588 BXGC0034559 isoesculeogenin A C27H45NO4 FBKQAVWTYDQPAB-WSORYGKISA-N OC[C@@H]1CN[C@@]2([C@@H](C1)O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H45NO4/c1-15-24-22(32-27(15)23(31)10-16(14-29)13-28-27)12-21-19-5-4-17-11-18(30)6-8-25(17,2)20(19)7-9-26(21,24)3/h15-24,28-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 447.33 11351338 BXGC0034560 Abrusin C23H24O11 ZVIIYPXWZIMUGT-AQZWWPQGSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C23H24O11/c1-31-22-15(21-19(30)18(29)16(27)13(8-24)34-21)20-14(17(28)23(22)32-2)11(26)7-12(33-20)9-3-5-10(25)6-4-9/h3-7,13,16,18-19,21,24-25,27-30H,8H2,1-2H3/t13-,16-,18+,19-,21+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 476.13 90871502 BXGC0034561 n.a C32H30O15 ZMFSDFSWZVXOBB-ICYNUGJDSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)OC)O)[C@@H]([C@H]([C@H]2O)O)O)ccc1O InChI=1S/C32H30O15/c1-42-20-9-14(3-6-17(20)34)4-8-24(37)44-13-23-26(38)28(40)29(41)32(46-23)47-31-27(39)25-19(36)11-16(33)12-22(25)45-30(31)15-5-7-18(35)21(10-15)43-2/h3-12,23,26,28-29,32-36,38,40-41H,13H2,1-2H3/b8-4+/t23-,26+,28+,29-,32+/m1/s1 654.16 BXGC0034562 n.a C20H26O3 RHYFQBRFLJYSIH-QRWLVFNGSA-N CC(C1=CC(=O)C2=C(C1=O)C(=O)C[C@H]1[C@]2(C)CCCC1(C)C)C InChI=1S/C20H26O3/c1-11(2)12-9-14(22)17-16(18(12)23)13(21)10-15-19(3,4)7-6-8-20(15,17)5/h9,11,15H,6-8,10H2,1-5H3/t15-,20+/m1/s1 314.19 BXGC0034563 Lespecyrtin D1 C21H24O5 ZEYGPIZPJVPIMO-HNNXBMFYSA-N COc1cc([C@@H]2COc3c(C2)cc(c(c3)O)CC=C(C)C)c(cc1O)O InChI=1S/C21H24O5/c1-12(2)4-5-13-6-14-7-15(11-26-20(14)10-17(13)22)16-8-21(25-3)19(24)9-18(16)23/h4,6,8-10,15,22-24H,5,7,11H2,1-3H3/t15-/m0/s1 4-[(3R)-7-hydroxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,3-diol 356.16 25208603 CHEMBL554280 BXGC0034564 Pasakbumin D C20H26O11 RAEMEFYCJKMHGJ-NURDAXFGSA-N OC[C@@]1(O)[C@@H](O)[C@]2(O)OC[C@]34[C@@]1(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]1[C@]([C@@H]23)(C)[C@H](O)C(=O)C=C1C InChI=1S/C20H26O11/c1-7-3-9(22)11(23)16(2)8(7)4-10-17-6-30-19(28,14(16)17)15(26)18(27,5-21)20(17,29)12(24)13(25)31-10/h3,8,10-12,14-15,21,23-24,26-29H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1 442.15 14589373 BXGC0034565 [R,(?)]-2-Methylbutyric acid propyl ester C8H16O2 TZFQMSDUSOTCJC-SSDOTTSWSA-N CCCOC(=O)[C@@H](CC)C InChI=1S/C8H16O2/c1-4-6-10-8(9)7(3)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1 propyl (2R)-2-methylbutanoate 144.12 86306230 BXGC0034566 n.a C48H28O30 CDGMUQZUKOLERM-AOWPZERNSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(c4oc(=O)c5c(c6c(C(=O)O[C@H]1[C@H]1[C@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O1)cc(O)c(c2O)O)O)O)cc(O)c(c6O)O)c(O)c(O)c1c5c4c3c(=O)o1)O)O)O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)45(68)78-41-40-37(14(73-48(41)71)5-72-42(6)65)74-43(66)7-2-11(50)25(53)29(57)15(7)16-8(44(67)77-40)3- 1084.07 BXGC0034567 kaempferol 3-O-beta-D-glucopyranosyl-7-O-beta-L-rhamnopyranoside C27H30O15 JYXSWDCPHRTYGU-QHWHWDPRSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 594.16 25202803 BXGC0034568 N-demethylhuperzinine C16H20N2O GSNAOXZKMHHMJN-HWWQOWPSSA-N CN[C@]12CC(=C[C@H]([C@H]1C=C)Cc1c2ccc(n1)O)C InChI=1S/C16H20N2O/c1-4-12-11-7-10(2)9-16(12,17-3)13-5-6-15(19)18-14(13)8-11/h4-7,11-12,17H,1,8-9H2,2-3H3,(H,18,19)/t11-,12+,16+/m0/s1 256.16 10264399 50438366 CHEMBL448799 BXGC0034569 n.a C21H34O9 SBXZGTISZQUPCH-KMUDSLTJSA-N OC[C@H]1O[C@@H](OC(=O)/C=C(/C=C\[C@@]2(O)[C@@H](C)C[C@H](CC2(C)C)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-7,12-14,16-19,22-23,25-28H,8-10H2,1-4H3/b6-5-,11-7+/t12-,13+,14+,16+,17-,18+,19-,21+/m0/s1 430.22 BXGC0034570 n.a C30H50O2 AXYMDYKOGLVJIX-YBXTVTTCSA-N OCC(=C)CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h21-25,31-32H,1,7-19H2,2-6H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 442.38 BXGC0034571 1,2,3,4,4aalpha,5,8,8a-Octahydro-4-methylene-8abeta-methyl-6-isopropylnaphthalene-2alpha-ol C15H24O VOQCANHVRSWHJK-RBSFLKMASA-N O[C@@H]1CC(=C)[C@@H]2[C@](C1)(C)CC=C(C2)C(C)C InChI=1S/C15H24O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h5,10,13-14,16H,3,6-9H2,1-2,4H3/t13-,14-,15-/m1/s1 (2R,4aR,8aR)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol 220.18 101032024 BXGC0034572 Acolamone C15H24O TYQALBNCJWAILN-RMTCENKZSA-N C=C1CCC[C@]2(C1C(=O)[C@@H](CC2)C(C)C)C InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13?,15+/m0/s1 (2S,4aR)-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one 220.18 5316175 BXGC0034573 Brosimacutin D C20H20O5 AZGSCHIQUAKTNP-ZENAZSQFSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c1CC(O)C(Oc1cc2)(C)C InChI=1S/C20H20O5/c1-20(2)18(23)9-14-16(25-20)8-7-13-15(22)10-17(24-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21,23H,9-10H2,1-2H3/t17-,18?/m0/s1 (2S)-9-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one 340.13 10914766 BXGC0034574 Taxumairol D C30H42O13 OIPHRISUKOUZRO-RRHJOLCQSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)O)OC(=O)C)C)OC(=O)C InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,25(42-17(5)34)23(36)22(13)27(30,7)8)20(40-15(3)32)10-21(41-16(4)33)29(24)12-38-29/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29+,30+/m0/s1 610.26 102065502 BXGC0034575 3beta-[(E)-3-(3-Methoxy-4-hydroxyphenyl)acryloyloxy]-14,15-didehydrotaraxerane C40H58O4 HKZGZNSIWGBZTM-FPSXPNFKSA-N COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@]3(C2=CC[C@@]2([C@H]3CC(C)(C)CC2)C)C)C)C)ccc1O InChI=1S/C40H58O4/c1-35(2)22-23-37(5)18-14-30-39(7)19-15-29-36(3,4)33(44-34(42)13-11-26-10-12-27(41)28(24-26)43-9)17-21-38(29,6)31(39)16-20-40(30,8)32(37)25-35/h10-14,24,29,31-33,41H,15-23,25H2,1-9H3/b13-11+/t29-,31+,32+,33-,37-,38-,39-,40+/m0/s1 [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 602.43 11456206 CHEMBL445175 BXGC0034576 2-(4-Hydroxyphenyl)Ethyl 4-Methoxybenzoate C16H16O4 DSMAYKYXHOGICG-UHFFFAOYSA-N COc1ccc(cc1)C(=O)OCCc1ccc(cc1)O InChI=1S/C16H16O4/c1-19-15-8-4-13(5-9-15)16(18)20-11-10-12-2-6-14(17)7-3-12/h2-9,17H,10-11H2,1H3 2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate 272.1 14704104 69035 CHEMBL1078244 BXGC0034577 (2R)-N-[(1S,2R,3E,7E)-1-(Hydroxymethyl)-2-hydroxy-3,7-heptadecadienyl]-2-hydroxypalmitamide C34H65NO4 BGCIWBMYVKHZNX-QYJGJREYSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O)O InChI=1S/C34H65NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,31-33,36-38H,3-18,21-25,27,29-30H2,1-2H3,(H,35,39)/b20-19+,28-26+/t31-,32+,33+/m0/s1 (2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide 551.49 15609680 BXGC0034578 (E)-4''-Methoxyglobularimin C25H32O13 UHDGRSJULUZYEF-LVHSPZSESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@](O)(COC(=O)/C=C/c2ccc(cc2)OC)[C@@H]([C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O13/c1-34-13-5-2-12(3-6-13)4-7-16(27)36-11-25(33)17-14(18(28)22(25)32)8-9-35-23(17)38-24-21(31)20(30)19(29)15(10-26)37-24/h2-9,14-15,17-24,26,28-33H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1 [(1S,4aR,5S,6R,7S,7aS)-5,6,7-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate 540.18 100913915 BXGC0034579 (+)-(8S,8'R)-4,4'-dihydroxy-3-methoxylignan C19H24O3 JXMPPMXQQGPEPV-KGLIPLIRSA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc(cc1)O)C)C InChI=1S/C19H24O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(21)19(12-16)22-3/h4-9,12-14,20-21H,10-11H2,1-3H3/t13-,14+/m1/s1 4-[(2S,3R)-4-(4-hydroxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol 300.17 53359706 CHEMBL1812792 BXGC0034580 n.a C41H28O27 JQQBXPCJFAKSPG-KQFNYDKTSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)[C@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30, 952.08 442683 BXGC0034581 2,3-dimethoxy-5-(1-propenyl)phenol C11H14O3 JBHSIYWHUIBYPL-SNAWJCMRSA-N C/C=C/c1cc(OC)c(c(c1)O)OC InChI=1S/C11H14O3/c1-4-5-8-6-9(12)11(14-3)10(7-8)13-2/h4-7,12H,1-3H3/b5-4+ 194.09 10997885 CHEMBL489518 BXGC0034582 1,5-Diacetylnaphthalene C14H12O2 XWZKPVAYNUXKCZ-UHFFFAOYSA-N CC(=O)c1cccc2c1cccc2C(=O)C InChI=1S/C14H12O2/c1-9(15)11-5-3-8-14-12(10(2)16)6-4-7-13(11)14/h3-8H,1-2H3 1-(5-acetylnaphthalen-1-yl)ethanone 212.08 219219 BXGC0034583 perfluorobutyric acid C4HF7O2 YPJUNDFVDDCYIH-UHFFFAOYSA-N OC(=O)C(C(C(F)(F)F)(F)F)(F)F InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) 2,2,3,3,4,4,4-heptafluorobutanoic acid 213.99 9777 CHEMBL367680 BXGC0034584 anisatin C15H20O8 GEVWHIDSUOMVRI-FDXYETPJSA-N O=C1O[C@@H]2C[C@@]3([C@@H]1O)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9-,12+,13+,14+,15-/m1/s1 328.12 44575426 CHEMBL517697 BXGC0034585 (3R)-3alpha-[(Z)-7-Hexadecene-1-yl]-4alpha-hydroxy-5alpha-methyl-4,5-dihydrofuran-2(3H)-one C21H38O3 BRHQPRAQLMOAKC-MRNPFCMQSA-N CCCCCCCC/C=C\CCCCCC[C@H]1C(=O)O[C@H]([C@H]1O)C InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,18-20,22H,3-9,12-17H2,1-2H3/b11-10-/t18-,19+,20+/m0/s1 (3R,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one 338.28 102316568 BXGC0034586 Campesterol glucoside C34H58O6 FWNZEKQVBDXWKA-OOFBHWOWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@@H](C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20-,21+,23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1 562.42 12895786 BXGC0034587 Phenazocine C22H27NO ZQHYKVKNPWDQSL-UHFFFAOYSA-N Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CCc1ccccc1 InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3 321.21 14707 50027791 CHEMBL46399 BXGC0034588 1-Hydroxytaxinine A C26H36O9 HMVNDOFAGCGZSA-SZMFXVPESA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)CC[C@@H](C(=C)C2[C@@H]([C@]2(C(C1=C(C)C(=O)C2)(C)C)O)OC(=O)C)O InChI=1S/C26H36O9/c1-12-17(30)9-10-25(8)20(12)22(34-15(4)28)26(32)11-18(31)13(2)19(24(26,6)7)21(33-14(3)27)23(25)35-16(5)29/h17,20-23,30,32H,1,9-11H2,2-8H3/t17-,20?,21+,22-,23-,25+,26+/m0/s1 492.24 10097180 BXGC0034589 candidone C22H24O4 JYESOAFLKFHYHP-SFHVURJKSA-N COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C22H24O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,18H,11-12H2,1-4H3/t18-/m0/s1 (2S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 352.17 157102 CHEMBL454844 BXGC0034590 n.a C26H42O ATKIEOWZLVCTKM-WMHQNPPQSA-N CC[C@@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H]2O)C)C InChI=1S/C26H42O/c1-6-17(2)7-8-18(3)20-11-12-21-19-9-10-23-24(27)14-16-26(23,5)22(19)13-15-25(20,21)4/h7-8,10,17-22,24,27H,6,9,11-16H2,1-5H3/b8-7+/t17-,18+,19-,20+,21-,22-,24-,25+,26+/m0/s1 370.32 BXGC0034591 n.a C15H16O9 WNBCMONIPIJTSB-DJIJKHNZSA-N OC[C@@H]1O[C@H](Oc2cc3oc(=O)ccc3cc2O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m0/s1 340.08 BXGC0034592 n.a C23H28N2O4 LRKSTCBIGUUOED-DCHMLSIZSA-O CO/C=C(\[C@H]1CC2=C3[NH+]=c4c(=C3CCN2C[C@H]1CC)c(OC)ccc4)/C(=O)OC InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16H,5,9-12H2,1-4H3/p+1/b17-13+/t14-,16+/m1/s1 397.21 BXGC0034593 (3S,9S,10R)-1-Heptadecene-4,6-diyne-3,9,10-triol C17H26O3 RDIMTXDFGHNINN-BBWFWOEESA-N CCCCCCC[C@H]([C@H](CC#CC#C[C@H](C=C)O)O)O InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m0/s1 278.19 124487413 BXGC0034594 (1R,1abeta,1balpha,6abeta)-1beta-Isopropyl-2-methylene-5abeta-methyldecahydrocyclopropa[a]indene-5beta-ol C15H24O WVVFQZGQVPKOMT-OJVARPOJSA-N C=C1CC[C@H]([C@]2([C@H]1[C@@H]1[C@@H]([C@H]1C(C)C)C2)C)O InChI=1S/C15H24O/c1-8(2)12-10-7-15(4)11(16)6-5-9(3)14(15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11-,12-,13-,14-,15+/m1/s1 (1R,1aR,1bS,5R,5aR,6aR)-5a-methyl-2-methylidene-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-5-ol 220.18 101949829 CHEMBL4088307 BXGC0034595 Oroxyloside C10H18O11 ODDRJEWIOFPAOL-GZNHDWAXSA-N OC[C@H]1OC([C@@H]([C@H]1O)O)OOOC1O[C@@H]([C@@H]([C@H]1O)O)CO InChI=1S/C10H18O11/c11-1-3-5(13)7(15)9(17-3)19-21-20-10-8(16)6(14)4(2-12)18-10/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10?/m1/s1 (3R,4R,5R)-2-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyperoxy-5-(hydroxymethyl)oxolane-3,4-diol 314.08 91884769 BXGC0034596 KHONKLONGINOL B C26H28O6 ACXXSEDDPWHZAU-DHIUTWEWSA-N COc1ccc(cc1)[C@H]1Oc2c(C(=O)[C@H]1O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C InChI=1S/C26H28O6/c1-14(2)6-11-18-24-17(12-13-26(3,4)32-24)20(27)19-21(28)22(29)23(31-25(18)19)15-7-9-16(30-5)10-8-15/h6-10,12-13,22-23,27,29H,11H2,1-5H3/t22-,23-/m1/s1 (7S,8R)-5,7-dihydroxy-8-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 436.19 44179864 CHEMBL551513 BXGC0034597 norwogonin C15H10O5 ZFKKRRMUPBBYRS-UHFFFAOYSA-N Oc1cc(O)c2c(c1O)oc(cc2=O)c1ccccc1 InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H 5,7,8-trihydroxy-2-phenylchromen-4-one 270.05 5281674 CHEMBL485250 BXGC0034598 Procyanidin B1 3-gallate C37H30O16 VLFKNLZNDSEVBZ-XOKZLUOPSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31+,33+,34+,35+/m0/s1 [(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 730.15 72193635 BXGC0034599 Apigenin 7-O-.beta.-D-(4"-caffeoyl)glucuronide C30H24O14 YFFMODGICWWTDN-JGIKPHQISA-N O=C(O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C30H24O14/c31-15-5-3-14(4-6-15)21-12-20(35)24-19(34)10-16(11-22(24)42-21)41-30-26(38)25(37)27(28(44-30)29(39)40)43-23(36)8-2-13-1-7-17(32)18(33)9-13/h1-12,25-28,30-34,37-38H,(H,39,40)/b8-2+/t25-,26-,27+,28+,30-/m1/s1 (2S,3S,4R,5R,6S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid 608.12 6479876 BXGC0034600 menisperine C21H25NO4 XQINTCORIZHGFD-AWEZNQCLSA-O COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1/t14-/m0/s1 (6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-11-ol 356.19 161487 CHEMBL1186240 BXGC0034601 Tomentic Acid C30H48O5 OXVUXGFZHDKYLS-BLIWDXROSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 73193 CHEMBL239077 BXGC0034602 Saucerneol I C20H22O6 OVWAGJLFSLWWFE-HIGYNYDNSA-N C[C@@H]([C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C)[C@@H](c1ccc2c(c1)OCO2)O InChI=1S/C20H22O6/c1-11(19(21)13-3-5-15-17(7-13)25-9-23-15)12(2)20(22)14-4-6-16-18(8-14)26-10-24-16/h3-8,11-12,19-22H,9-10H2,1-2H3/t11-,12-,19-,20-/m0/s1 (1S,2S,3S,4S)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutane-1,4-diol 358.14 25135812 CHEMBL483652 BXGC0034603 4'-[[6-O-(3-O-alpha-L-Rhamnopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-galactopyranosyl]oxy]-3,5,7-trihydroxyflavone C33H40O19 NBJVIDFSRVGUSN-RRWMRRBASA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)32(48-10)52-30-20(37)11(2)47-31(28(30)45)46-9-17-21(38)24(41)27(44)33(51-17)49-14-5-3-12(4-6-14)29-25(42)22(39)18-15(35)7-13(34)8-16(18)50-29/h3-8,10-11,17,19-21,23-24,26-28,30-38,40-45H,9H2,1-2H3/t10-,11-,17+,19 2-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one 740.22 100998066 BXGC0034604 Samaderin A C18H18O6 BHRGGWSNTHQGED-UHFFFAOYSA-N O=C1OC2C3(C1C1(CO3)C(=O)C=C3C(C1C2O)(C)C(=O)C=C3C)C InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3 330.11 4482273 BXGC0034605 1,E-11,Z-13-Octadecatriene C18H32 XWCKCHRCDXCUHK-OMGSKEOWSA-N CCCC/C=C\C=C\CCCCCCCCC=C InChI=1S/C18H32/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3,10,12,14,16H,1,4-9,11,13,15,17-18H2,2H3/b12-10-,16-14+ (11E,13Z)-octadeca-1,11,13-triene 248.25 5365585 BXGC0034606 Sumaflavone C30H18O11 BCTLOSNRPJXRNV-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)O)c(c(c2O)O)O InChI=1S/C30H18O11/c31-14-4-1-12(2-5-14)21-11-20(36)26-28(38)29(39)27(37)24(30(26)41-21)16-7-13(3-6-17(16)33)22-10-19(35)25-18(34)8-15(32)9-23(25)40-22/h1-11,31-34,37-39H 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one 554.08 24936074 CHEMBL270509 BXGC0034607 Isoliquiritin C21H22O9 YNWXJFQOCHMPCK-LXGDFETPSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1 (E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 418.13 5318591 50362885 CHEMBL599763 BXGC0034608 beta-Rosaterol C30H52 HAUSGVBENZHLGK-CCIZDSAFSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)C)C InChI=1S/C30H52/c1-8-23(20(2)3)10-9-22(5)26-13-14-27-25-12-11-24-19-21(4)15-17-29(24,6)28(25)16-18-30(26,27)7/h19-23,25-28H,8-18H2,1-7H3/t21-,22+,23+,25-,26+,27-,28-,29-,30+/m0/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene 412.41 100927937 BXGC0034609 1,1'-(1-Ethyl-2-methyl-1,2-ethenediyl)bis(4-methoxybenzene) C19H22O2 GLMZVDLRKUSZRC-XMHGGMMESA-N COc1ccc(cc1)/C(=C(/c1ccc(cc1)OC)\C)/CC InChI=1S/C19H22O2/c1-5-19(16-8-12-18(21-4)13-9-16)14(2)15-6-10-17(20-3)11-7-15/h6-13H,5H2,1-4H3/b19-14+ 1-methoxy-4-[(E)-2-(4-methoxyphenyl)pent-2-en-3-yl]benzene 282.16 13119212 BXGC0034610 Tormentic Acid Methyl Ester C31H50O5 RQWXHGLRDYGNGZ-BPKREVGBSA-N COC(=O)[C@@]12CC[C@H]([C@@]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)(C)O)C InChI=1S/C31H50O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,18,20-24,32-33,35H,10-17H2,1-8H3/t18-,20-,21+,22-,23-,24+,27+,28-,29-,30-,31+/m1/s1 methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 502.37 14314585 50307107 CHEMBL600614 BXGC0034611 melitidin C33H40O17 WDHYIBBEKBKMBK-SLGUWNAVSA-N O=C(CC(CC(=O)O)(O)C)OC[C@H]1O[C@@H](c2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C33H40O17/c1-13-25(40)27(42)29(44)32(47-13)50-31-28(43)26(41)21(12-46-23(39)11-33(2,45)10-22(37)38)49-30(31)15-7-17(35)24-18(36)9-19(48-20(24)8-15)14-3-5-16(34)6-4-14/h3-8,13,19,21,25-32,34-35,40-45H,9-12H2,1-2H3,(H,37,38)/t13-,19?,21+,25-,26+,27 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 708.23 101485562 BXGC0034612 n.a C38H42N2O9 XGDQLBVXHZZHMQ-OXHJOSHZSA-N CC(=O)OCC1=C[C@@H]2C(=O)[C@@]3([C@@]([C@@H]1OC(=O)c1ccccc1N=C(c1ccccc1N)O)(O)[C@@H](OC(=O)C)C(=C3)C)[C@@H](C[C@@H]1[C@H]2C1(C)C)C InChI=1S/C38H42N2O9/c1-19-17-37-20(2)15-27-30(36(27,5)6)26(31(37)43)16-23(18-47-21(3)41)33(38(37,46)32(19)48-22(4)42)49-35(45)25-12-8-10-14-29(25)40-34(44)24-11-7-9-13-28(24)39/h7-14,16-17,20,26-27,30,32-33,46H,15,18,39H2,1-6H3,(H,40,44)/t20-,26+,27-,30+, 670.29 44139664 CHEMBL556121 BXGC0034613 bufopyramide C18H19N3O3 PBAAUONIRIQOAS-UHFFFAOYSA-N Oc1ccc2c(c1)c(c[nH]2)CCn1cc(cc1C(=O)C)N=C(O)C InChI=1S/C18H19N3O3/c1-11(22)18-7-14(20-12(2)23)10-21(18)6-5-13-9-19-17-4-3-15(24)8-16(13)17/h3-4,7-10,19,24H,5-6H2,1-2H3,(H,20,23) N-[5-acetyl-1-[2-(5-hydroxy-1H-indol-3-yl)ethyl]pyrrol-3-yl]acetamide 325.14 101460862 BXGC0034614 n.a C43H34O28 XJAVIPDOVORKLF-QOMRZRRLSA-N COC(=O)C[C@]12Oc3c([C@@H]2[C@H](OC1=O)C(=O)OC)c(cc(c3O)O)C(=O)O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C43H34O28/c1-63-20(49)8-43-24(34(40(61)64-2)69-42(43)62)23-13(7-18(48)28(53)33(23)71-43)39(60)67-32-19-9-65-37(58)11-5-16(46)26(51)29(54)21(11)22-12(6-17(47)27(52)30(22)55)38(59)68-35(32)31(56)41(66-19)70-36(57)10-3-14(44)25(50)15(45)4-10/h3-7,19 998.12 BXGC0034615 N-Acetylsepaconitine C32H44N2O9 XPJJEBWSRBGFIH-QKKNNHOXSA-N CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@@]1([C@@]2([C@@]4(O)C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)O)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O9/c1-6-34-16-28(43-27(36)18-9-7-8-10-21(18)33-17(2)35)12-11-24(41-4)31-23(28)13-20(25(31)34)29(37)15-22(40-3)19-14-30(31,38)32(29,39)26(19)42-5/h7-10,19-20,22-26,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25-,26+,28-,29+,30-,3 600.3 102400123 BXGC0034616 phyllanemblinin C C41H30O28 JPFWNDBMKIVWMS-GRVYUTMBSA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1[C@](O)(Oc5c(c(c2)O)O)C(=O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)34(55)68-39-33-32-30(65-38(59)12(6-19(47)48)23-22-11(37(58)67-33)5-17(46)27(52)31(22)69-41(23,62)40(60)61)18(64-39)7-63-35(56)9-3-15(44)25(50)28(53)20(9)21-10(36(57)66-32)4-16(45)26(51)29(21)54/h1-5,12,18,23, 970.09 44576229 CHEMBL501660 BXGC0034617 n.a C27H42O15 LSFNWYHANZUZGO-LWNZILCTSA-N OCC1=CC(=O)CC([C@H]1CC[C@H](O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O)C)(C)C InChI=1S/C27H42O15/c1-13(4-5-16-14(9-28)6-15(30)8-26(16,2)3)40-24-22(42-25-23(36)27(37,11-29)12-39-25)21(35)20(34)17(41-24)10-38-19(33)7-18(31)32/h6,13,16-17,20-25,28-29,34-37H,4-5,7-12H2,1-3H3,(H,31,32)/t13-,16+,17-,20-,21+,22-,23+,24-,25+,27-/m1/s1 606.25 BXGC0034618 Persicoside C23H24O11 VMHJQTDFODXJNQ-DODNOZFWSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-11-6-16-19(13(26)8-15(32-16)10-3-4-14(31-2)12(25)5-10)17(7-11)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 476.13 5320497 BXGC0034619 wuzhuyurutine B C17H11N3O3 RYPVNUWXDYEUIX-UHFFFAOYSA-N Oc1nc(nc2c1cccc2)c1[nH]c2c(c1C(=O)O)cccc2 InChI=1S/C17H11N3O3/c21-16-10-6-2-4-8-12(10)19-15(20-16)14-13(17(22)23)9-5-1-3-7-11(9)18-14/h1-8,18H,(H,22,23)(H,19,20,21) 2-(4-oxo-1H-quinazolin-2-yl)-1H-indole-3-carboxylic acid 305.08 136835040 BXGC0034620 Saikosaponin G C42H68O13 UFEGAVYKHITZAC-RUCQNWDKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3=CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,23-25,27-36,43-51H,10-20H2,1-7H3/t21-,23+,24-,25-, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane 780.47 101826550 CHEMBL4102158 BXGC0034621 n.a C9H14O BDRPBIDNZZQJOI-LKEWCRSYSA-N O=C1C[C@@H]2[C@@H]([C@@]1(C)CC2)C InChI=1S/C9H14O/c1-6-7-3-4-9(6,2)8(10)5-7/h6-7H,3-5H2,1-2H3/t6-,7+,9+/m0/s1 138.1 BXGC0034622 n.a C21H26O6 YQDLGYYODFNCTJ-ZTHJXWBPSA-N C=CC[C@@]12CC(=C[C@H]([C@]2(O)O[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)OC)OC InChI=1S/C21H26O6/c1-5-8-20-11-15(23-3)10-18(24-4)21(20,22)27-19(13(20)2)14-6-7-16-17(9-14)26-12-25-16/h5-7,9-10,13,18-19,22H,1,8,11-12H2,2-4H3/t13-,18+,19+,20+,21-/m0/s1 374.17 BXGC0034623 n.a C40H42O16 HYDHYXXMXHPISD-LHPZLNMLSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(cc1O)[C@@H]1[C@@H](c2ccc(cc2)O)/C(=C\c2ccc(cc2)O)/c2c1c(O)c(c(c2)O)[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C40H42O16/c41-13-25-32(48)35(51)37(53)39(55-25)30-22(45)10-17(11-23(30)46)28-27(16-3-7-19(44)8-4-16)20(9-15-1-5-18(43)6-2-15)21-12-24(47)31(34(50)29(21)28)40-38(54)36(52)33(49)26(14-42)56-40/h1-12,25-28,32-33,35-54H,13-14H2/b20-9-/t25-,26-,27+,28 778.25 BXGC0034624 quercetin 3-sambubioside C26H28O16 NKFZLEYLWAFYEH-CJNLAGEVSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 596.14 5487635 CHEMBL455758 BXGC0034625 10-(beta-D-Glucopyranosyloxy)decanoic acid C16H30O8 YVKZCBAGQKELGQ-YMILTQATSA-N OC[C@H]1O[C@@H](OCCCCCCCCCC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O8/c17-10-11-13(20)14(21)15(22)16(24-11)23-9-7-5-3-1-2-4-6-8-12(18)19/h11,13-17,20-22H,1-10H2,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1 10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid 350.19 23659792 BXGC0034626 rubrofusarin-6-glucoside C21H22O10 CDMUGCVTTUOCFT-IAAKTDFRSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(O)c2c(c3)oc(cc2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c1-8-3-11(23)16-12(29-8)5-9-4-10(28-2)6-13(15(9)18(16)25)30-21-20(27)19(26)17(24)14(7-22)31-21/h3-6,14,17,19-22,24-27H,7H2,1-2H3/t14-,17-,19+,20-,21-/m1/s1 5-hydroxy-8-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one 434.12 3035617 CHEMBL3634698 BXGC0034627 n.a C15H22O3 JOPKITGVIQRWBI-KYEXWDHISA-N OC[C@@]1(C)C[C@@H]2[C@H]1CC(=O)C(=C)[C@@H](CCC2=C)O InChI=1S/C15H22O3/c1-9-4-5-13(17)10(2)14(18)6-12-11(9)7-15(12,3)8-16/h11-13,16-17H,1-2,4-8H2,3H3/t11-,12+,13+,15+/m0/s1 250.16 BXGC0034628 n.a C45H54O23 KVZKMHXQBWVUCH-ZCHGNXODSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](C)O[C@H]([C@@H]([C@@H]3O)O)OC[C@H]3O[C@@H](OCCc4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(c(c3)O)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C45H54O23/c1-20-41(68-45-38(57)35(54)34(53)30(65-45)18-62-32(51)11-6-22-5-10-26(48)29(17-22)60-2)36(55)39(58)44(64-20)63-19-31-42(67-33(52)12-7-21-3-8-24(46)27(49)15-21)37(56)40(59)43(66-31)61-14-13-23-4-9-25(47)28(50)16-23/h3-12,15-17,20,30-31,3 [(2R,3S,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxyoxan-3-yl] (E)- 962.31 16681192 BXGC0034629 n.a C29H60O MVPBWRVQXVLFEU-GDLZYMKVSA-N CCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCC)O InChI=1S/C29H60O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1 424.46 BXGC0034630 Cochinchinone D C24H26O7 YGFWGHCZTBTUEE-UHFFFAOYSA-N COC12C=C3C(=O)c4c(O)cc(cc4OC43C(C1)C(OC4(C2=O)CC=C(C)C)(C)C)O InChI=1S/C24H26O7/c1-12(2)6-7-23-20(28)22(29-5)10-14-19(27)18-15(26)8-13(25)9-16(18)30-24(14,23)17(11-22)21(3,4)31-23/h6,8-10,17,25-26H,7,11H2,1-5H3 426.17 73026577 BXGC0034631 2''-p-Coumarylastragalin C30H26O13 IKONEAPXVKTZFF-NLGJGAJZSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3+/t21-,24-,26+,29-,30+/m1/s1 [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 594.14 6442291 BXGC0034632 n.a C22H20O4 VAVHXRDWDOYXSV-JTSKRJEESA-N CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1cc1ccoc1c2)C InChI=1S/C22H20O4/c1-12(2)3-4-15-18(23)6-5-14-17-11-25-20-10-19-13(7-8-24-19)9-16(20)22(17)26-21(14)15/h3,5-10,17,22-23H,4,11H2,1-2H3/t17-,22-/m0/s1 348.14 BXGC0034633 Cynaropicrin C19H22O6 KHSCYOFDKADJDJ-SAIDRVJHSA-N OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3C1C(=C)C(=O)O3)C(=C)C(C2)O InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13?,14-,15-,16?,17+/m0/s1 [(4S,6aR,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate 346.14 10337669 BXGC0034634 Kaempferol-3-O-(2,4-Di-O-Acetyl-Alpha-L-Rhamnopyranoside) C25H24O12 VWQNZPASHLNLEM-WKSZPJAWSA-N CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)OC(=O)C)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C25H24O12/c1-10-21(34-11(2)26)20(32)24(35-12(3)27)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24+,25-/m0/s1 [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate 516.13 14825858 CHEMBL471074 BXGC0034635 3beta-[[4-O-(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-2,6-dideoxy-3-O-methyl-beta-D-galactopyranosyl]oxy]-14-hydroxy-5beta,14beta-card-20(22)-enolide C42H66O17 ITKDSJDYFJAVTJ-WQRBERDASA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H66O17/c1-19-37(59-39-36(50)34(48)32(46)28(58-39)18-54-38-35(49)33(47)31(45)27(16-43)57-38)26(52-4)15-30(55-19)56-22-7-10-40(2)21(14-22)5-6-25-24(40)8-11-41(3)23(9-12-42(25,41)51)20-13-29(44)53-17-20/h13,19,21-28,30-39,43,45-51H,5-12,14-18H2,1 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11, 842.43 101634825 BXGC0034636 n.a C41H56O25 GICILYIKUQJYMI-YHLFFXBCSA-N OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C41H56O25/c1-15-26(49)29(52)32(55)39(60-15)66-37-36(64-25(48)7-4-16-2-5-18(44)20(46)10-16)28(51)24(63-41(37)58-9-8-17-3-6-19(45)21(47)11-17)14-59-38-34(57)31(54)35(23(13-43)62-38)65-40-33(56)30(53)27(50)22(12-42)61-40/h2-7,10-11,15,22-24,26-47,49 948.31 BXGC0034637 Aesculioside Iv-23D1 C57H88O22 MBJDXKFGFVRQIV-GZBYFAPJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@H] InChI=1S/C57H88O22/c1-12-25(3)47(70)78-44-45(79-48(71)26(4)13-2)57(24-60)28(20-52(44,5)6)27-14-15-32-54(9)18-17-34(53(7,8)31(54)16-19-55(32,10)56(27,11)21-33(57)61)74-51-43(77-50-39(66)37(64)35(62)29(22-58)72-50)41(40(67)42(76-51)46(68)69)75-49-38(65)36(6 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-d 1124.58 11788101 50317507 CHEMBL1094675 BXGC0034638 n.a C27H40O3 JTFQPSRKDMDRKT-KVNGWECNSA-N Oc1cc2C[C@]3(Oc2c(c1)C)[C@@H](C)CC[C@H]1[C@@]3(C)CC[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C27H40O3/c1-16-13-19(28)14-18-15-27(30-23(16)18)17(2)7-8-21-25(5)11-10-22(29)24(3,4)20(25)9-12-26(21,27)6/h13-14,17,20-22,28-29H,7-12,15H2,1-6H3/t17-,20+,21+,22-,25-,26+,27-/m0/s1 412.3 BXGC0034639 n.a C11H14O3 WEHCLKPVYGSJHR-POYBYMJQSA-N O[C@@H]1C[C@H](C)c2c(C1)cc(cc2O)O InChI=1S/C11H14O3/c1-6-2-8(12)3-7-4-9(13)5-10(14)11(6)7/h4-6,8,12-14H,2-3H2,1H3/t6-,8+/m0/s1 194.09 BXGC0034640 benzoylpaeoniflorin C30H32O12 LATYEZNGPQKAIK-IPRVBXPUSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@@]12C[C@@H]3[C@@]2(COC(=O)c2ccccc2)C2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26?,27+,28+,29-,30+/m1/s1 584.19 102004405 BXGC0034641 Homostephanoline C20H25NO5 VCOZOQJXGDDART-UHFFFAOYSA-N COC1=C(OC)C23C(CC1=O)(CCN3C)c1c(CC2)ccc(c1OC)O InChI=1S/C20H25NO5/c1-21-10-9-19-11-14(23)17(25-3)18(26-4)20(19,21)8-7-12-5-6-13(22)16(24-2)15(12)19/h5-6,22H,7-11H2,1-4H3 359.17 627343 BXGC0034642 n.a C21H26O8 NNKKUIWISOTKMG-VWYQREOZSA-N CC(=O)OCC1=C2[C@@H](C[C@H](C)C(=O)CC[C@@](/C=C/2\OC1=O)(C)O)OC(=O)C(=C)C InChI=1S/C21H26O8/c1-11(2)19(24)28-16-8-12(3)15(23)6-7-21(5,26)9-17-18(16)14(20(25)29-17)10-27-13(4)22/h9,12,16,26H,1,6-8,10H2,2-5H3/b17-9-/t12-,16+,21+/m0/s1 406.16 BXGC0034643 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-YVSFHVDLSA-N O[C@H]([C@@H]1N(C)C(=O)[C@H]([C@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16-,17-/m0/s1 (3S,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 10286272 CHEMBL485141 BXGC0034644 delta(7)-stigmastenone-3 C29H48O JWANJDUXWSJWER-XOLJFFFDSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3/t20-,21-,22?,25-,26+,27+,28+,29-/m1/s1 (9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 412.37 5748344 BXGC0034645 n.a C10H13NO2 FQOZVPSDBMEZFP-HLTSFMKQSA-N C[C@@H]1[C@@H](C)OC(=O)[C@H]1n1cccc1 InChI=1S/C10H13NO2/c1-7-8(2)13-10(12)9(7)11-5-3-4-6-11/h3-9H,1-2H3/t7-,8-,9+/m1/s1 179.09 BXGC0034646 Methyl-7-epiganoderate C31H46O7 GBFBBVYGZAABTI-GWKZBNLOSA-N COC(=O)C(CC(=O)CC([C@H]1CC(C2([C@]1(C)CC(=O)C1=C2C(O)CC2[C@]1(C)CCC(=O)C2(C)C)C)O)C)C InChI=1S/C31H46O7/c1-16(11-18(32)12-17(2)27(37)38-8)19-13-24(36)31(7)26-20(33)14-22-28(3,4)23(35)9-10-29(22,5)25(26)21(34)15-30(19,31)6/h16-17,19-20,22,24,33,36H,9-15H2,1-8H3/t16?,17?,19-,20?,22?,24?,29+,30-,31?/m1/s1 methyl 6-[(10S,13R,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate 530.32 5319630 BXGC0034647 galanolactone C20H30O3 MBPTXJNHCBXMBP-BQORUNDISA-N O=C1OCC/C/1=C\C[C@H]1C2(CC[C@@H]3[C@]1(C)CCCC3(C)C)OC2 InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20?/m0/s1 (3E)-3-[2-[(1R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one 318.22 6450044 BXGC0034648 Crotonoside C10H13N5O5 MIKUYHXYGGJMLM-FULWYAMNSA-N OC[C@@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(O)nc2N InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5+,6-,9+/m0/s1 6-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one 283.09 7073848 BXGC0034649 n.a C11H18O3 OGANNGKBVXSWII-FZPLPXEFSA-N C/C(=C\COC(=O)C)/C[C@H](C(=C)C)O InChI=1S/C11H18O3/c1-8(2)11(13)7-9(3)5-6-14-10(4)12/h5,11,13H,1,6-7H2,2-4H3/b9-5+/t11-/m1/s1 198.13 BXGC0034650 n.a C27H22O18 XKVYZLLWKHGKMT-UPMOLNEASA-N O=C[C@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C27H22O18/c28-5-14(33)23(44-25(40)7-1-10(29)18(35)11(30)2-7)24-15(34)6-43-26(41)8-3-12(31)19(36)21(38)16(8)17-9(27(42)45-24)4-13(32)20(37)22(17)39/h1-5,14-15,23-24,29-39H,6H2/t14-,15-,23-,24-/m1/s1 634.08 BXGC0034651 diacetylatractylodiol C17H20O4 SKFGFFNYYMHHMG-PMXBNEBOSA-N C/C=C/C#CC#C/C=C/CC(OC(=O)C)CCOC(=O)C InChI=1S/C17H20O4/c1-4-5-6-7-8-9-10-11-12-17(21-16(3)19)13-14-20-15(2)18/h4-5,10-11,17H,12-14H2,1-3H3/b5-4+,11-10+ [(5E,11E)-3-acetyloxytrideca-5,11-dien-7,9-diynyl] acetate 288.14 6443553 BXGC0034652 lablaboside B C54H86O24 SQODVJCFROHAJE-NDHKRWGDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@ InChI=1S/C54H86O24/c1-22-30(58)33(61)38(66)44(71-22)76-41-35(63)32(60)26(20-56)73-46(41)77-42-37(65)36(64)40(43(68)69)75-47(42)74-29-11-12-50(4)27(51(29,5)21-57)10-13-53(7)28(50)9-8-23-24-18-49(2,3)14-16-54(24,17-15-52(23,53)6)48(70)78-45-39(67)34(62)31(5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2 1118.55 21591281 BXGC0034653 Akuammidine N-oxide C21H24N2O4 ATIZKZWYIGEWST-VLAYTLPWSA-N C/C=C\1/CN2(=O)[C@H]3C[C@@H]1[C@@]([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC InChI=1S/C21H24N2O4/c1-3-12-10-23(26)17-9-15(12)21(11-24,20(25)27-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21+,23?/m0/s1 368.17 11268654 BXGC0034654 methyl 2-(2,5-dihydroxyphenyl)acetate C9H10O4 ULASCVJUGWDMFN-UHFFFAOYSA-N COC(=O)Cc1cc(O)ccc1O InChI=1S/C9H10O4/c1-13-9(12)5-6-4-7(10)2-3-8(6)11/h2-4,10-11H,5H2,1H3 methyl 2-(2,5-dihydroxyphenyl)acetate 182.06 13790504 BXGC0034655 Aristolactam Biii C18H15NO4 OQKGOEOSXXHWFQ-UHFFFAOYSA-N COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N=C3O InChI=1S/C18H15NO4/c1-21-10-5-4-9-6-13-15-12(18(20)19-13)8-14(22-2)17(23-3)16(15)11(9)7-10/h4-8H,1-3H3,(H,19,20) 309.1 14526428 CHEMBL390715 BXGC0034656 Myricanol galloyl glucoside C34H40O14 PXTKHOHAJHGCKB-PAQHXBINSA-N COc1c(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2CCCCC(CCc3cc(c(c1OC)c2)c(O)cc3)O InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3/t19?,25-,27-,28+,29-,34+/m1/s1 672.24 11968786 BXGC0034657 Dihydroinunolide C15H22O2 QJRFOUJEGHRZIU-SEUKEUAPSA-N C/C/1=C/CC/C(=C\C[C@H]2[C@@H](C1)OC(=O)[C@H]2C)/C InChI=1S/C15H22O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,12-14H,4-5,8-9H2,1-3H3/b10-7-,11-6-/t12-,13+,14+/m0/s1 (3S,3aR,5Z,9Z,11aR)-3,6,10-trimethyl-3a,4,7,8,11,11a-hexahydro-3H-cyclodeca[b]furan-2-one 234.16 90470395 BXGC0034658 n.a C31H46O11 SXKRANMZCBZUAS-LJBQXIOTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H46O11/c1-15(33)40-21-12-31(38)20-5-4-17-11-18(41-28-27(37)26(36)25(35)22(13-32)42-28)6-8-29(17,2)19(20)7-9-30(31,3)24(21)16-10-23(34)39-14-16/h10,17-22,24-28,32,35-38H,4-9,11-14H2,1-3H3/t17-,18+,19+,20-,21+,22-,24+,25-,26+,27-,28-,29+,30-,31+ 594.3 BXGC0034659 3Beta-Acetoxy-6Beta-Hydroxyolean-12-En-27-Oic Acid C32H50O5 LDDKVXSYAVQNFD-ZCFZIILGSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C InChI=1S/C32H50O5/c1-19(33)37-24-11-12-30(7)23-10-9-20-21-17-27(2,3)13-14-29(21,6)15-16-32(20,26(35)36)31(23,8)18-22(34)25(30)28(24,4)5/h9,21-25,34H,10-18H2,1-8H3,(H,35,36)/t21-,22+,23+,24-,25-,29+,30+,31+,32+/m0/s1 (4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-10-acetyloxy-8-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 514.37 45267298 CHEMBL560057 BXGC0034660 2'-desacetoxy-austrospicatine C39H53NO10 NNPJVZHKKMTATL-PUWMNHPMSA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C39H53NO10/c1-21-29-17-28-18-31(46-23(3)41)22(2)35(38(28,7)8)36(48-25(5)43)37(49-26(6)44)39(29,9)33(47-24(4)42)20-32(21)50-34(45)19-30(40(10)11)27-15-13-12-14-16-27/h12-16,28-33,36-37H,1,17-20H2,2-11H3/t28-,29-,30-,31+,32+,33+,36-,37+,39+/m1/s1 695.37 14446180 CHEMBL445031 BXGC0034661 Sophojaponicin C22H22O10 VGSYCWGXBYZLLE-WFFYVNQPSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2[C@@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17-,18-,19+,20-,21-,22-/m1/s1 446.12 6326060 BXGC0034662 megastigmane C13H24O4 CTCKPFXFWVNGLG-DWFSUXBBSA-N C[C@@H](/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)O InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10-,12+,13+/m0/s1 (1R,2R,4S)-1-[(E,3S)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol 244.17 637237 CHEMBL1643084 BXGC0034663 capituloside C23H26O11 XBAOUURGPFGYBL-PJPJCWPTSA-N OC[C@@H]1O[C@H]2O[C@H](CCC(=O)c3ccc(c(c3)O)O)[C@H](O[C@@H]2[C@@H]([C@@H]1O)O)c1ccc(c(c1)O)O InChI=1S/C23H26O11/c24-9-18-19(30)20(31)22-23(33-18)32-17(21(34-22)11-2-4-14(27)16(29)8-11)6-5-12(25)10-1-3-13(26)15(28)7-10/h1-4,7-8,17-24,26-31H,5-6,9H2/t17-,18+,19-,20-,21-,22-,23-/m1/s1 3-[(2R,3R,4aR,6S,7S,8R,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-3-yl]-1-(3,4-dihydroxyphenyl)propan-1-one 478.15 637865 BXGC0034664 n.a C20H26O8 CEWJOPKSFGXYQJ-QXHLJALSSA-N OC[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]13O[C@]3(C)[C@H](C[C@@H]1[C@@]1([C@H]2O1)C)OC(=O)/C(=C/C)/C InChI=1S/C20H26O8/c1-5-8(2)16(23)25-11-6-10-18(3)15(27-18)13-12(9(7-21)17(24)26-13)14(22)20(10)19(11,4)28-20/h5,9-15,21-22H,6-7H2,1-4H3/b8-5+/t9-,10+,11-,12+,13+,14-,15-,18+,19+,20+/m0/s1 394.16 BXGC0034665 n.a C19H22O7 HSQJTTOBZDEVIV-RAYRUXAQSA-N CC(=C)C(=O)O[C@H]1C[C@]2(O[C@@]31C(=C[C@@]1(O[C@@]2(O)CC1)C)OC(=O)C3=C)C InChI=1S/C19H22O7/c1-10(2)14(20)23-13-9-17(5)18(22)7-6-16(4,25-18)8-12-19(13,26-17)11(3)15(21)24-12/h8,13,22H,1,3,6-7,9H2,2,4-5H3/b12-8+/t13-,16+,17+,18-,19+/m0/s1 362.14 BXGC0034666 n.a C28H44O DNVPQKQSNYMLRS-GTJXICOESA-N O[C@H]1CC[C@]2(C(=CC=C3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25+,26+,27-,28+/m0/s1 396.34 124928616 BXGC0034667 n.a C26H28O16 YWBYOKPVBQBJDO-JXYLQRTFSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O16/c27-6-16-19(35)20(36)24(42-25-21(37)18(34)14(33)7-38-25)26(40-16)41-22-13(32)4-11(30)17-12(31)5-15(39-23(17)22)8-1-2-9(28)10(29)3-8/h1-5,14,16,18-21,24-30,32-37H,6-7H2/t14-,16-,18+,19-,20+,21-,24-,25+,26+/m1/s1 596.14 BXGC0034668 1-Hydroxy-3-methyl-6-methoxy-8-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-9,10-anthraquinone C27H30O14 AQAWTXYLEGFATL-FTBGQRARSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C27H30O14/c1-9-3-11-17(13(28)4-9)22(33)18-12(19(11)30)5-10(37-2)6-15(18)40-27-25(36)23(34)21(32)16(41-27)8-39-26-24(35)20(31)14(29)7-38-26/h3-6,14,16,20-21,23-29,31-32,34-36H,7-8H2,1-2H3/t14-,16-,20+,21-,23+,24-,25-,26+,27-/m1/s1 1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione 578.16 101870821 BXGC0034669 2-Isopropyl-8-Methyl-5,6-Dihydro-Phenanthrene-3,4-Dione C18H18O2 VHACGKLOGFEKAM-UHFFFAOYSA-N CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCC=C3C)C InChI=1S/C18H18O2/c1-10(2)15-9-12-7-8-13-11(3)5-4-6-14(13)16(12)18(20)17(15)19/h5,7-10H,4,6H2,1-3H3 8-methyl-2-propan-2-yl-5,6-dihydrophenanthrene-3,4-dione 266.13 14828180 CHEMBL45023 BXGC0034670 panaxydol C17H24O2 GVLDSGIQZAFIAN-IXDOHACOSA-N CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@@H](C=C)O InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1 (3R)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol 260.18 126312 BXGC0034671 2-bromo-4-(trifluoromethoxy)benzoic acid C8H4BrF3O3 IICZHYLOCHKTPT-UHFFFAOYSA-N OC(=O)c1ccc(cc1Br)OC(F)(F)F InChI=1S/C8H4BrF3O3/c9-6-3-4(15-8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14) 2-bromo-4-(trifluoromethoxy)benzoic acid 283.93 59447444 BXGC0034672 Silybin C25H22O10 JEBZICJXOLWKGO-HKTJVKLFSA-N OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)CO)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c26-9-13-5-11(1-3-15(13)29)24-20(10-27)33-17-4-2-12(6-18(17)34-24)25-23(32)22(31)21-16(30)7-14(28)8-19(21)35-25/h1-8,20,23-30,32H,9-10H2/t20-,23+,24-,25-/m1/s1 (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 29927688 BXGC0034673 selinidin C19H20O5 RRHCDWLSHIIIIT-NVWZYQMFSA-N C/C=C(\C(=O)O[C@@H]1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m1/s1 [(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate 328.13 668081 50069685 CHEMBL457257 BXGC0034674 20-Hydroxyecdysone C27H44O7 NKDFYOWSKOHCCO-YPVLXUMRSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 5459840 20E 50326777 CHEMBL224128 BXGC0034675 germerine C37H59NO11 JOBMMOBXVRRLOS-BZMUIYTCSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,2 693.41 91800232 BXGC0034676 Wilfolic acid C C30H48O4 KVLFXTHBJNNYDP-KWDXJSKJSA-N O[C@@H]1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C InChI=1S/C30H48O4/c1-18-23(32)19(31)16-21-27(18,4)9-8-20-28(21,5)13-15-30(7)22-17-26(3,24(33)34)11-10-25(22,2)12-14-29(20,30)6/h18-22,31H,8-17H2,1-7H3,(H,33,34)/t18-,19+,20-,21+,22+,25+,26+,27+,28+,29+,30-/m0/s1 (2R,4aS,6aS,6aR,6bS,8aS,9R,11R,12aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid 472.36 44559659 50242236 CHEMBL459197 BXGC0034677 2-PHENYL-2-BUTENE C10H12 UGUYQBMBIJFNRM-OQFOIZHKSA-N C/C=C(\c1ccccc1)/C InChI=1S/C10H12/c1-3-9(2)10-7-5-4-6-8-10/h3-8H,1-2H3/b9-3- [(Z)-but-2-en-2-yl]benzene 132.09 5358306 BXGC0034678 n.a C35H43ClN2O7 CCZRCVCMUDRTLT-JLDLTTNLSA-N CC[C@@H]([C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](Cc2ccc(c(c2)Cl)OC)N=C(/C=C/C[C@H](OC1=O)[C@@H](/C=C/c1ccccc1)C)O)C InChI=1S/C35H43ClN2O7/c1-6-22(2)32-35(42)44-29(23(3)15-16-25-11-8-7-9-12-25)13-10-14-31(39)38-28(33(40)37-21-24(4)34(41)45-32)20-26-17-18-30(43-5)27(36)19-26/h7-12,14-19,22-24,28-29,32H,6,13,20-21H2,1-5H3,(H,37,40)(H,38,39)/b14-10+,16-15+/t22-,23+,24+,28+ (3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 638.28 10722782 BXGC0034679 Kaur-16-ene-7alpha,15alpha-diol C20H32O2 FTVYIGFDKBCHHQ-DLNPTOARSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)[C@H](O)C[C@H]1[C@@]3(C)CCCC1(C)C InChI=1S/C20H32O2/c1-12-13-6-7-14-19(4)9-5-8-18(2,3)15(19)10-16(21)20(14,11-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15-,16-,17+,19+,20-/m1/s1 304.24 101995836 CHEMBL3426519 BXGC0034680 n.a C21H24O9 SQJLTDFIOMWZDE-ZYSONRKLSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H24O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-7,9,16-27H,8H2,1H3/t9-,16-,17-,18+,19+,20+,21+/m0/s1 420.14 BXGC0034681 28,29-Di-Hydroxyfriedelan-3-One C30H50O3 ZMSNKXDPESNSSS-CUKXIHTOSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)CO InChI=1S/C30H50O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h20,22-24,31-32H,7-19H2,1-6H3/t20-,22+,23-,24-,25+,26+,27-,28+,29-,30+/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,11R,12aS,14aS,14bS)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 458.38 21636460 CHEMBL516147 BXGC0034682 n.a C29H46N8O15S3 RMUUVZIGKJGUQV-GOMYCMKKSA-N SC[C@@H](C(=N[C@H](C(=O)O)CCC(=N[C@H](C(=N[C@H](C(=O)O)CCC(=N)O)O)CS)O)O)N=C(CC[C@@H](C(=O)O)N=C([C@@H](N=C(CC[C@@H](C(=O)O)N)O)CS)O)O InChI=1S/C29H46N8O15S3/c30-12(26(45)46)1-6-20(39)32-16(9-53)24(43)36-14(28(49)50)3-8-22(41)34-18(11-55)25(44)37-15(29(51)52)4-7-21(40)33-17(10-54)23(42)35-13(27(47)48)2-5-19(31)38/h12-18,53-55H,1-11,30H2,(H2,31,38)(H,32,39)(H,33,40)(H,34,41)(H,35,42)(H,36 (2S)-2-amino-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-y 842.22 101020009 BXGC0034683 Ferruginol C20H30O QXNWVJOHUAQHLM-AZUAARDMSA-N CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 286.23 442027 CHEMBL197308 BXGC0034684 Tectoridin C22H24O11 LRRDCIMOYDXDJD-BJWAOQFRSA-N OC[C@H]1O[C@@H](Oc2cc3OCC(C(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,11,14,17,19-20,22-24,26-29H,7-8H2,1H3/t11?,14-,17-,19+,20-,22-/m1/s1 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 464.13 53486253 BXGC0034685 Orthosiphol R C38H44O12 UVLMOXBOUWFDIG-PQEFSWHNSA-N C=C[C@@]1(C)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C InChI=1S/C38H44O12/c1-8-36(6)29(42)27(49-32(43)22-15-11-9-12-16-22)28-37(7)24(19-25(47-20(2)39)38(28,46)34(36)45)35(4,5)30(48-21(3)40)26(41)31(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26-,27-,28+,29+,30+,31-,36-,37-,38- [(2S,3S,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-3,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 44583688 CHEMBL508513 BXGC0034686 Maackin C28H22O8 NKUZVJOKTLLGKC-UVQWMVBFSA-N Oc1cc(O)cc(c1)[C@@H]1Oc2cc(/C=C/c3cc(O)cc(c3)O)ccc2O[C@H]1c1ccc(c(c1)O)O InChI=1S/C28H22O8/c29-19-7-16(8-20(30)13-19)2-1-15-3-6-25-26(9-15)36-28(18-10-21(31)14-22(32)11-18)27(35-25)17-4-5-23(33)24(34)12-17/h1-14,27-34H/b2-1+/t27-,28-/m0/s1 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol 486.13 5279246 BXGC0034687 Glaucolide M C23H30O9 ICDFEPLJXGFLMV-QIQGQPBLSA-N CC(=O)OCC1=C2[C@H](C[C@H](C)[C@H](CC[C@@](/C=C\2/OC1=O)(C)O)OC(=O)C)OC(=O)C(=C)C InChI=1S/C23H30O9/c1-12(2)21(26)31-18-9-13(3)17(30-15(5)25)7-8-23(6,28)10-19-20(18)16(22(27)32-19)11-29-14(4)24/h10,13,17-18,28H,1,7-9,11H2,2-6H3/b19-10+/t13-,17-,18-,23+/m0/s1 [(4S,6S,7S,10R,11E)-7-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,6,7,8,9-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate 450.19 11612119 CHEMBL465358 BXGC0034688 n.a C20H22N2O OEHQRTJIHGTBEA-NCLAMWEWSA-N O=C1[C@@H]2C=C[C@@]3([C@H]1[C@H](NC2(C)C)Cc1c3[nH]c2c1cccc2)C InChI=1S/C20H22N2O/c1-19(2)13-8-9-20(3)16(17(13)23)15(22-19)10-12-11-6-4-5-7-14(11)21-18(12)20/h4-9,13,15-16,21-22H,10H2,1-3H3/t13-,15+,16-,20+/m0/s1 306.17 BXGC0034689 n.a C23H36O6 YWUFHKLHQDKGKV-IDCLDMOESA-N COC(=O)/C=C(/CC[C@@]1(C)[C@H](COC(=O)C)C[C@@H]([C@@]2([C@@H]1CCC=C2CO)C)O)\C InChI=1S/C23H36O6/c1-15(11-21(27)28-5)9-10-22(3)18(14-29-16(2)25)12-20(26)23(4)17(13-24)7-6-8-19(22)23/h7,11,18-20,24,26H,6,8-10,12-14H2,1-5H3/b15-11+/t18-,19+,20-,22-,23-/m0/s1 408.25 BXGC0034690 n.a C30H46O8 MKAWBADWUNBVAW-PGJQYQLYSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)[C@@H](O)C[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-16-27(33)23(35-4)14-26(37-16)38-19-7-9-28(2)18(12-19)5-6-21-20(28)8-10-29(3)22(13-24(31)30(21,29)34)17-11-25(32)36-15-17/h11,16,18-24,26-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19+,20+,21-,22-,23-,24+,26+,27+,28+,29-,30-/m1/s1 534.32 BXGC0034691 .alpha.-Carene C10H16 IBVJWOMJGCHRRW-DTWKUNHWSA-N CC1=C[C@@H]2[C@H](CC1)C2(C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m0/s1 (1S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene 136.13 6430755 BXGC0034692 Norerythrostachaldine C23H37NO5 UYLBTGMINJIZAG-RVDMUPIBSA-N CNCCOC(=O)/C=C/1\CCC2C(C1C)C(O)CC1C2(C)CCC(C1(C)C=O)O InChI=1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/b15-11+ 2-(methylamino)ethyl (2E)-2-(8-formyl-7,10-dihydroxy-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene)acetate 407.27 5476322 BXGC0034693 alpha-propyl-piperonyl alcohol C11H14O3 JDNZZHLJFNDNMX-UHFFFAOYSA-N CCCC(c1ccc2c(c1)OCO2)O InChI=1S/C11H14O3/c1-2-3-9(12)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,2-3,7H2,1H3 1-(1,3-benzodioxol-5-yl)butan-1-ol 194.09 10375365 BXGC0034694 Koetjapic Acid C30H46O4 ASOUKQDZWGOCBR-ICSARBIRSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CC2)C(=O)O)C)C)C(=C)C InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,26+,27-,28-,29+,30+/m0/s1 (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid 470.34 15513441 50250352 CHEMBL495066 BXGC0034695 eleostearic acid C18H30O2 CUXYLFPMQMFGPL-SUTYWZMXSA-N CCCC/C=C/C=C/C=C/CCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9+ (9E,11E,13E)-octadeca-9,11,13-trienoic acid 278.22 5282820 BXGC0034696 Spirosupinanonediol C30H50O3 JDAAZMSLNSRDGX-OUGADINZSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=O)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O3/c1-18(2)19-9-10-20-26(19,5)13-14-29(8)24(33)30(16-15-27(20,29)6)23(32)17-21-25(3,4)22(31)11-12-28(21,30)7/h18-23,31-32H,9-17H2,1-8H3/t19-,20-,21+,22+,23+,26-,27+,28+,29-,30+/m1/s1 (2'S,3R,3aR,3'aS,5aS,6'S,7S,7'aR,9aS,9bR)-2',6'-dihydroxy-3a,3'a,5a,7',7',9a-hexamethyl-3-propan-2-ylspiro[1,2,3,4,5,8,9,9b-octahydrocyclopenta[a]naphthalene-7,3'-1,2,4,5,6,7a-hexahydroindene]-6-one 458.38 101320300 BXGC0034697 Threo-Buddlenol B C31H36O11 LCXGTSCVCJANHX-AATRIKPKSA-N OC/C=C/c1cc2C(CO)C(Oc2c(c1)OC)c1cc(OC)c(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O)CO InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+ 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol 584.23 21627696 CHEMBL1761831 BXGC0034698 n.a C15H16O3 XWEVHMSPHBTKNY-UHFFFAOYSA-N O=C(C1=C(O)CCCC1=O)CCc1ccccc1 InChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,16H,4,7-10H2 244.11 BXGC0034699 Euphroside C16H24O10 HDUJICSWDUDSBC-PGELYSMJSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)CC3)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-15(22)2-3-16(23)7(4-17)6-24-14(12(15)16)26-13-11(21)10(20)9(19)8(5-18)25-13/h4,6,8-14,18-23H,2-3,5H2,1H3/t8-,9-,10+,11-,12-,13+,14+,15+,16+/m1/s1 (1S,4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde 376.14 14589173 BXGC0034700 Calceolarioside C C28H34O15 GNDDBOHLMOANGU-TYGLCWKWSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C28H34O15/c29-15-4-1-13(9-17(15)31)3-6-21(34)43-26-20(12-41-27-24(37)22(35)19(33)11-40-27)42-28(25(38)23(26)36)39-8-7-14-2-5-16(30)18(32)10-14/h1-6,9-10,19-20,22-33,35-38H,7-8,11-12H2/b6-3+/t19-,20-,22+,23-,24-,25-,26-,27+,28-/m1/s1 [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 610.19 45360240 CHEMBL3632940 BXGC0034701 Harmic acid methy ester C14H12N2O3 GGTFWDPYRXONGD-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1C(=O)OC InChI=1S/C14H12N2O3/c1-18-8-3-4-9-10-5-6-15-13(14(17)19-2)12(10)16-11(9)7-8/h3-7,16H,1-2H3 256.08 57391302 CHEMBL1957116 BXGC0034702 yunaconitine C35H49NO11 LLEMSCWAKNQHHA-UHFFFAOYSA-N COCC12CN(CC)C3C4(C2C(OC)C3C2(C3C4CC(C3OC(=O)c3ccc(cc3)OC)(C(C2)OC)O)OC(=O)C)C(CC1O)OC InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3 659.33 155569 BXGC0034703 (2Alpha,3Beta,17R*,18Beta)-3-O-(Trans-Caffeoyl)-19(18->17)-Abeo-28-Norolean-12-Ene-2,18,23-Triol C38H54O7 NLFLJRYMGRWUDD-ACCOSBQHSA-N OC[C@]1(C)[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2O)CCC(C1)(C)C)C)C InChI=1S/C38H54O7/c1-33(2)15-17-38(21-33)18-16-36(5)24(31(38)44)9-11-29-34(3)20-27(42)32(35(4,22-39)28(34)13-14-37(29,36)6)45-30(43)12-8-23-7-10-25(40)26(41)19-23/h7-10,12,19,27-29,31-32,39-42,44H,11,13-18,20-22H2,1-6H3/b12-8+/t27-,28-,29-,31-,32+,34+,35+ [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-3,7-dihydroxy-1-(hydroxymethyl)-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 622.39 76317392 CHEMBL3104850 BXGC0034704 14beta-Acetoxykaura-16-ene-3beta,12alpha,15beta-triol C22H34O5 QGGYIHJDPBNGNQ-WINDMQPFSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](O)C[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)O)[C@@H](C2=C)O InChI=1S/C22H34O5/c1-11-17-13(24)10-15-21(5)8-7-16(25)20(3,4)14(21)6-9-22(15,18(11)26)19(17)27-12(2)23/h13-19,24-26H,1,6-10H2,2-5H3/t13-,14+,15-,16-,17+,18+,19+,21+,22+/m0/s1 378.24 44179096 CHEMBL550506 BXGC0034705 n.a C42H72O13 VKPBFUJAJUKRSV-AYYXAYNBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]([C@@H](CC=C(C)C)O)(O)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)10-13-27(44)42(9,51)23-14-17-40(7)22(23)11-12-25-39(6)16-15-29(38(4,5)26(39)18-28(45)41(25,40)8)54-37-35(33(49)31(47)24(19-43)53-37)55-36-34(50)32(48)30(46)21(3)52-36/h10,21-37,43-51H,11-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27+,2 784.5 BXGC0034706 7-Acetoxy-18-trachylobanol C22H34O3 TVYLISALUXYSMF-IQIQPHJESA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@H](OC(=O)C)[C@]13[C@H]2C[C@@H]2[C@H](C1)[C@@]2(C3)C)C InChI=1S/C22H34O3/c1-13(24)25-18-9-16-19(2,12-23)6-5-7-20(16,3)17-8-14-15-10-22(17,18)11-21(14,15)4/h14-18,23H,5-12H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-/m1/s1 346.25 102239718 BXGC0034707 15,16-Dinor-13-oxolabda-8(17)-ene-19-oic acid methyl ester C19H30O3 FYUKPQHYILWIKD-ISARSNTHSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC(=O)C)C InChI=1S/C19H30O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h15-16H,1,6-12H2,2-5H3/t15-,16+,18+,19-/m0/s1 methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 306.22 11255232 BXGC0034708 4-Heptenal C7H12O VVGOCOMZRGWHPI-ONEGZZNKSA-N CC/C=C/CCC=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3+ (E)-hept-4-enal 112.09 5283318 BXGC0034709 (4R,5S)-4-Acetoxy-5-[(S)-1-hydroxyethyl]-4,5-dihydrofuran-2(3H)-one C8H12O5 DBLLZDYDAFRZEE-SJIRYBADSA-N CC(=O)O[C@@H]1CC(=O)O[C@H]1[C@@H](O)C InChI=1S/C8H12O5/c1-4(9)8-6(12-5(2)10)3-7(11)13-8/h4,6,8-9H,3H2,1-2H3/t4-,6+,8-/m0/s1 [(2S,3R)-2-[(1S)-1-hydroxyethyl]-5-oxooxolan-3-yl] acetate 188.07 101683182 BXGC0034710 n.a C23H38O5 DAKZDANVMKUEPB-NCUSBRRRSA-N OCC[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)OC)OC(=O)C)C InChI=1S/C23H38O5/c1-15(12-14-24)7-9-18-16(2)8-10-19-22(18,4)13-11-20(28-17(3)25)23(19,5)21(26)27-6/h15,18-20,24H,2,7-14H2,1,3-6H3/t15-,18-,19+,20+,22+,23+/m0/s1 394.27 BXGC0034711 n.a C45H84O13 UDJLOBNQKOOLFE-DCIGPNSNSA-N CCC[C@@](OC[C@@]1(C)CC[C@]2(O1)C[C@H](O)[C@H]([C@@H](C2)[C@@H]([C@@H](C(C)C)OC)C)C)(CO[C@@H]([C@H]1O[C@@](O)(CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H](C[C@@H]1C)C)CC(C)C)CC InChI=1S/C45H84O13/c1-13-15-43(14-2,55-23-42(11)16-17-44(58-42)20-32(30(9)33(47)21-44)31(10)39(52-12)27(5)6)24-53-34(18-26(3)4)40-28(7)19-29(8)45(51,57-40)25-54-41-38(50)37(49)36(48)35(22-46)56-41/h26-41,46-51H,13-25H2,1-12H3/t28-,29+,30-,31-,32+,33-,34+, 832.59 BXGC0034712 (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-2,3-Dihydrochromen-4-One C15H12O7 CXQWRCVTCMQVQX-HUUCEWRRSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H](C(=O)c2c(c1)O)O InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m1/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 712318 CHEMBL221328 BXGC0034713 4-methylidene-1-propan-2-yl-cyclohexan-1-ol C10H18O OCWKXVANBBPRFP-UHFFFAOYSA-N CC(C1(O)CCC(=C)CC1)C InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h8,11H,3-7H2,1-2H3 4-methylidene-1-propan-2-ylcyclohexan-1-ol 154.14 10197791 BXGC0034714 farnesylacetic acid C17H28O2 VOKDWPMRYSKGTB-CYRKZOTCSA-N C/C(=C/CC/C(=C\CCC(=O)O)/C)/CCC=C(C)C InChI=1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h8,10,12H,5-7,9,11,13H2,1-4H3,(H,18,19)/b15-10-,16-12- (4Z,8Z)-5,9,13-trimethyltetradeca-4,8,12-trienoic acid 264.21 6440238 BXGC0034715 n.a C12H20O2S4 ZAZVWEDJVOFUSP-RYSQCWRESA-N C=CCSS[C@@H]1[C@@H](C)[C@H]([C@H]([S@]1=O)[S@@](=O)C=CC)C InChI=1S/C12H20O2S4/c1-5-7-15-16-11-9(3)10(4)12(18(11)14)17(13)8-6-2/h5-6,8-12H,1,7H2,2-4H3/t9-,10+,11-,12-,17-,18-/m0/s1 324.03 BXGC0034716 Physalin C C28H30O9 OZDVKLAQLVYYJW-VJCZVSKQSA-N O=C1O[C@@H]2C[C@@](C1=C)(C)[C@@H]1[C@@]34[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]2[C@H]([C@@](C1=O)(O3)O)CC=C1[C@]2(C)C(=O)C=CC1 InChI=1S/C28H30O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3/t15-,16+,18+,19+,23+,24-,25-,26-,27-,28-/m0/s1 510.19 101650329 BXGC0034717 7-O-Methylluteone C21H20O6 AZPLXDBZIQMMMT-UHFFFAOYSA-N COc1cc2occ(c(=O)c2c(c1CC=C(C)C)O)c1ccc(cc1O)O InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one 368.13 441251 50172097 CHEMBL3809337 BXGC0034718 Cezomycin C28H34N2O6 SFAOBXUZYBPOKX-RGOXXJNASA-N C[C@@H]1CC[C@]2(O[C@@H]1Cc1nc3c(o1)cccc3C(=O)O)O[C@@H]([C@@H](C[C@H]2C)C)[C@@H](C(=O)c1[nH]ccc1)C InChI=1S/C28H34N2O6/c1-15-10-11-28(17(3)13-16(2)26(36-28)18(4)25(31)20-8-6-12-29-20)35-22(15)14-23-30-24-19(27(32)33)7-5-9-21(24)34-23/h5-9,12,15-18,22,26,29H,10-11,13-14H2,1-4H3,(H,32,33)/t15-,16-,17-,18-,22-,26+,28+/m1/s1 2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid 494.24 10368483 BXGC0034719 Nilotinin M4 C48H32O31 YIECMEYDMBZCPR-AAUHFVRHSA-N O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2c(Oc3cc1cc(O)c3O)c(O)c(c(c2)Oc1c(cc(c(c1O)O)O)C(=O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C48H32O31/c49-16-1-10(2-17(50)27(16)55)43(67)77-40-39-24(9-72-45(69)12-5-19(52)29(57)33(61)25(12)26-13(46(70)76-39)6-20(53)30(58)34(26)62)75-48-41(40)78-47(71)15-8-23(74-37-14(42(65)66)7-21(54)31(59)35(37)63)32(60)36(64)38(15)73-22-4-11(44(68)79- 1104.09 46833715 CHEMBL1096301 BXGC0034720 Taxumairol C C26H38O11 KZAGLSLWTPIHTC-FAIJNDQNSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@]4(OC4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)O)O)C)O InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22(37-14(4)29)20-24(7,21(32)19(31)18(11)23(26,5)6)16(30)8-17(36-13(3)28)25(20)10-34-25/h15-17,19-22,30-33H,8-10H2,1-7H3/t15-,16-,17-,19+,20-,21-,22-,24+,25+,26+/m0/s1 526.24 102066555 BXGC0034721 Gluroside C15H24O8 BBBYCKMTZMMVAZ-LDADUKJHSA-N OC[C@H]1O[C@@H](OC2OC=C[C@@H]3[C@H]2[C@@](C)(O)CC3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h3,5,7-14,16-20H,2,4,6H2,1H3/t7-,8-,9-,10-,11+,12-,13?,14+,15+/m1/s1 (2S,3R,4S,5S,6R)-2-[[(4aR,7S,7aS)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 332.15 180538 BXGC0034722 n.a C20H18O6 RDQYZETVAPDYFY-UUINEXAVSA-N COc1ccc(cc1O)/C=C\1/C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c1-23-17-4-2-13(8-16(17)21)7-15-14(10-24-20(15)22)6-12-3-5-18-19(9-12)26-11-25-18/h2-5,7-9,14,21H,6,10-11H2,1H3/b15-7+/t14-/m0/s1 354.11 BXGC0034723 n.a C13H20O6 UXHONHDKVUEWMU-RNCFNFMXSA-N CCO[C@@H](c1cc(OC)c(c(c1)OC)O)[C@@H](CO)O InChI=1S/C13H20O6/c1-4-19-13(9(15)7-14)8-5-10(17-2)12(16)11(6-8)18-3/h5-6,9,13-16H,4,7H2,1-3H3/t9-,13+/m1/s1 272.13 BXGC0034724 7,7-Dimethylbicyclo[3.3.0]octan-2-one C10H16O HTCXXOQBBXKJIN-UHFFFAOYSA-N O=C1CCC2C1CC(C2)(C)C InChI=1S/C10H16O/c1-10(2)5-7-3-4-9(11)8(7)6-10/h7-8H,3-6H2,1-2H3 5,5-dimethyl-2,3,3a,4,6,6a-hexahydropentalen-1-one 152.12 6430783 BXGC0034725 (Z)-2-(3,4-Dihydroxybenzylidene)-6,7-Dihydroxybenzofuran-3(2H)-One C15H10O6 PNIFOHGQPKXLJE-SDQBBNPISA-N O=C1/C(=C/c2ccc(c(c2)O)O)/Oc2c1ccc(c2O)O InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6- (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one 286.05 5281292 50022087 CHEMBL3298066 BXGC0034726 n.a C22H14O7 FRBRPTPYTMPAAS-UHFFFAOYSA-N Oc1ccc(cc1)C1=C2OC3(OC2=C(C(=O)C1=O)c1ccc(cc1)O)C=CCO3 InChI=1S/C22H14O7/c23-14-6-2-12(3-7-14)16-18(25)19(26)17(13-4-8-15(24)9-5-13)21-20(16)28-22(29-21)10-1-11-27-22/h1-10,23-24H,11H2 390.07 BXGC0034727 Curculigoside B C21H24O11 DIZYHORWVKHYCQ-PEVLUNPASA-N OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2c(O)cccc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O11/c1-29-14-4-2-3-12(24)16(14)20(28)30-9-10-7-11(23)5-6-13(10)31-21-19(27)18(26)17(25)15(8-22)32-21/h2-7,15,17-19,21-27H,8-9H2,1H3/t15-,17-,18+,19-,21-/m1/s1 [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxy-6-methoxybenzoate 452.13 132567 CHEMBL403237 BXGC0034728 n.a C20H30O12 DORPKYRPJIIARM-JJSLLGLOSA-N OC[C@H]1O[C@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12-,13+,14-,15-,16-,17-,18+,19+,20+/m1/s1 462.17 BXGC0034729 n.a C28H46O OILXMJHPFNGGTO-VFEOXTDESA-N O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20-,22-,23+,24+,25+,26+,27-,28+/m0/s1 398.35 BXGC0034730 Geranylgeraniol C20H34O OJISWRZIEWCUBN-KWBDAJKESA-N OC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15- (2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol 290.26 5365865 BXGC0034731 fujikinetin C17H12O6 QMDVDQRHFDCVKB-UHFFFAOYSA-N COc1cc2c(cc1O)occ(c2=O)c1ccc2c(c1)OCO2 InChI=1S/C17H12O6/c1-20-15-5-10-14(6-12(15)18)21-7-11(17(10)19)9-2-3-13-16(4-9)23-8-22-13/h2-7,18H,8H2,1H3 3-(1,3-benzodioxol-5-yl)-7-hydroxy-6-methoxychromen-4-one 312.06 9883229 CHEMBL485985 BXGC0034732 Diacetoxytetrahydroxytaxadiene C24H36O8 VKCHKOJNPPGYCA-XKMMRERYSA-N CC(=O)O[C@H]1[C@H](O)C2=C(C)[C@@H](O)C[C@](C2(C)C)([C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)O)OC(=O)C)O InChI=1S/C24H36O8/c1-11-15(27)8-9-23(7)18(11)20(31-13(3)25)24(30)10-16(28)12(2)17(22(24,5)6)19(29)21(23)32-14(4)26/h15-16,18-21,27-30H,1,8-10H2,2-7H3/t15-,16-,18-,19+,20-,21-,23+,24+/m0/s1 452.24 5316614 BXGC0034733 Septemloside C C69H112O34 NIEZQFAGMYIGDH-IJGXLTINSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]( InChI=1S/C69H112O34/c1-26-38(75)44(81)49(86)59(94-26)99-52-33(20-70)96-56(50(87)46(52)83)93-24-34-43(80)45(82)55(101-58-48(85)41(78)31(73)22-91-58)62(97-34)103-63(89)69-17-15-64(3,4)19-29(69)28-9-10-36-65(5)13-12-37(66(6,25-71)35(65)11-14-68(36,8)67(28,7) [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,1 1484.7 102222064 BXGC0034734 Isomaltulose C12H22O11 PVXPPJIGRGXGCY-UHFFFAOYSA-N OCC1OC(OCC2OC(C(C2O)O)(O)CO)C(C(C1O)O)O InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol 342.12 3749604 BXGC0034735 Epifriedelanol acetate C32H54O2 NXKDUDYUASKXAY-FQSUSTAMSA-N CC(=O)OC1CCC2[C@]([C@H]1C)(C)CCC1[C@@]2(C)CCC2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23?,24?,25?,26+,28+,29+,30-,31+,32?/m0/s1 [(4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate 470.41 5317394 BXGC0034736 3-hexene-2,5-dione C6H8O2 OTSKZNVDZOOHRX-UHFFFAOYSA-N CC(=O)C=CC(=O)C InChI=1S/C6H8O2/c1-5(7)3-4-6(2)8/h3-4H,1-2H3 hex-3-ene-2,5-dione 112.05 13177 BXGC0034737 (25R)-12Beta,16Beta,22Beta,26-(Beta-D-Glucopyranosyl)-Tetrahydroxycholest-4-En-3-One C33H54O10 KBOYYAOBNDMUQQ-GILNANDQSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@H]([C@H]([C@H]2[C@@H](O)C[C@@H]3[C@]2(C)[C@H](O)C[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H54O10/c1-16(15-42-31-30(41)29(40)28(39)25(14-34)43-31)5-8-23(36)17(2)27-24(37)12-22-20-7-6-18-11-19(35)9-10-32(18,3)21(20)13-26(38)33(22,27)4/h11,16-17,20-31,34,36-41H,5-10,12-15H2,1-4H3/t16-,17-,20-,21+,22+,23+,24+,25-,26-,27+,28-,29+,30-,31 (8R,9S,10R,12R,13S,14S,16S,17R)-12,16-dihydroxy-17-[(2S,3S,6R)-3-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 610.37 71568834 CHEMBL2337721 BXGC0034738 2,3,5,4'-Tetrahydroxystilbene-2,3-O-beta-D-glucoside C26H32O14 JIDQTNPRNYPBCR-NOAXIPAFSA-N OC[C@H]1O[C@@H](Oc2c(/C=C/c3ccc(cc3)O)cc(cc2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O14/c27-9-16-18(31)20(33)22(35)25(38-16)37-15-8-14(30)7-12(4-1-11-2-5-13(29)6-3-11)24(15)40-26-23(36)21(34)19(32)17(10-28)39-26/h1-8,16-23,25-36H,9-10H2/b4-1+/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26+/m1/s1 (2S,3R,4S,5S,6R)-2-[5-hydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 568.18 5321886 BXGC0034739 n.a C15H22O3 YDGSUVJUYWCJCE-BPLDGKMQSA-N C=C[C@]1(C)CC[C@@H](O1)[C@]1(C)OC(C)(C)C=CC1=O InChI=1S/C15H22O3/c1-6-14(4)10-8-12(17-14)15(5)11(16)7-9-13(2,3)18-15/h6-7,9,12H,1,8,10H2,2-5H3/t12-,14-,15-/m1/s1 250.16 BXGC0034740 Palmarumycin BG-1 C20H14O5 IDPDCBWKAQHWIS-QGZVFWFLSA-N O=C1C[C@@H](O)C2(c3c1c(O)ccc3)Oc1cccc3c1c(O2)ccc3 InChI=1S/C20H14O5/c21-13-7-3-6-12-19(13)14(22)10-17(23)20(12)24-15-8-1-4-11-5-2-9-16(25-20)18(11)15/h1-9,17,21,23H,10H2/t17-/m1/s1 334.08 51354122 BXGC0034741 Oxidized Irgafos 168 C42H63O4P AZSKHRTUXHLAHS-UHFFFAOYSA-N O=P(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C InChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3 tris(2,4-ditert-butylphenyl) phosphate 662.45 14572930 BXGC0034742 Perilloside E C17H22O9 TUDSCAUWKFENRC-GUFWIUQMSA-N C=CCc1cc2OCOc2c(c1OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H22O9/c1-3-4-8-5-9-15(24-7-23-9)16(14(8)22-2)26-17-13(21)12(20)11(19)10(6-18)25-17/h3,5,10-13,17-21H,1,4,6-7H2,2H3/t10-,11-,12+,13-,17+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-4-yl)oxy]oxane-3,4,5-triol 370.13 49855080 BXGC0034743 4,8,12,16-Tetramethylheptadecan-4-olide C21H40O2 LGWNRNDWDZHUNP-UHFFFAOYSA-N CC(CCCC1(C)CCC(=O)O1)CCCC(CCCC(C)C)C InChI=1S/C21H40O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-15-21(5)16-14-20(22)23-21/h17-19H,6-16H2,1-5H3 5-methyl-5-(4,8,12-trimethyltridecyl)oxolan-2-one 324.3 567149 BXGC0034744 n.a C27H52O2 VWHXJDUTSLNOGD-LDKDYMQTSA-N CCCCCCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C InChI=1S/C27H52O2/c1-7-8-9-10-20-27(28)29-22-21-26(6)19-13-18-25(5)17-12-16-24(4)15-11-14-23(2)3/h21,23-25H,7-20,22H2,1-6H3/b26-21+/t24-,25-/m1/s1 [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] heptanoate 408.4 101918983 BXGC0034745 Rouhuoside C38H48O20 XXOIBODHCUUWOH-CXDIXCANSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-37-29(49)26(46)23(43)20(11-39)54-37)10-18(42)22-25(45)35(33(56-34(17)22)15-5-7-16(41)8-6-15)58-36-31(51)28(48)32(14(3)52-36)57-38-30(50)27(47)24(44)21(12-40)55-38/h4-8,10,14,20-21,23-24,26-32,36-44,46-51H,9,11-12H2, 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-o 824.27 5321006 BXGC0034746 n.a C18H21NO5 KLJOYDMUWKSYBP-GTQNRYLJSA-N CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C[C@@H]2O[C@@H](c1c3cc2OCOc2c1)O InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17+,18+/m1/s1 331.14 BXGC0034747 Gynoside D C41H70O14 VWKZQYYMLCKKEW-XKKCZVNASA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)C[C@H]([C@H](O2)C(O)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,25+,26 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,4R,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phena 786.48 102074056 BXGC0034748 (+)-.gamma.-Gurjunene C15H24 DUYRYUZIBGFLDD-XUXIUFHCSA-N C[C@H]1CC[C@@H]2C1=C[C@H](CC[C@@H]2C)C(=C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3/t11-,12-,13-,14-/m0/s1 (1S,3aS,4S,7S)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene 204.19 91748784 BXGC0034749 alpha-Costol C15H24O MTJCJJFCDOSALI-QLFBSQMISA-N OCC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=CCC2)C)C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h5,13-14,16H,2,4,6-10H2,1,3H3/t13-,14+,15-/m1/s1 2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-en-1-ol 220.18 13006421 BXGC0034750 4-Methoxybenzaldehyde oxime C8H9NO2 FXOSHPAYNZBSFO-TWGQIWQCSA-N COc1ccc(cc1)/C=N\O InChI=1S/C8H9NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h2-6,10H,1H3/b9-6- (NZ)-N-[(4-methoxyphenyl)methylidene]hydroxylamine 151.06 5371924 BXGC0034751 (2R,3S,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol C28H38O13 PQQRNPDHSJDAGV-BNJSROQMSA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19+,20-,23+,25-,26+,28+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2S,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 582.23 56681890 50349823 CHEMBL1813180 BXGC0034752 12-Methoxy-6,7-secoabieta-8,11,13-triene-6,7-dial C21H30O3 SSXHPHMXIMAVBZ-PZJWPPBQSA-N O=C[C@H]1C(C)(C)CCC[C@]1(C)c1cc(OC)c(cc1C=O)C(C)C InChI=1S/C21H30O3/c1-14(2)16-10-15(12-22)17(11-18(16)24-6)21(5)9-7-8-20(3,4)19(21)13-23/h10-14,19H,7-9H2,1-6H3/t19-,21+/m0/s1 2-[(1S,2S)-2-formyl-1,3,3-trimethylcyclohexyl]-4-methoxy-5-propan-2-ylbenzaldehyde 330.22 101664165 BXGC0034753 Diterpenoid EF-D C27H38O7 QOSLYAARSBMQOF-NBJLYKDOSA-N CCC(C(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(COC(=O)C)C[C@]1([C@H]3C=C(C1=O)C)O)O)C InChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1 474.26 198036 CHEMBL520853 BXGC0034754 6-acetonyl-5,6-dihydrosanguinarine C23H19NO5 ONEHMWWDDDSJBB-UHFFFAOYSA-N CC(=O)CC1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3 389.13 181538 BXGC0034755 jolkinolide A C20H26O3 OYXDHOVYZKWSRM-PHJMNMFVSA-N O=C1OC2=C[C@@H]3[C@]4([C@@H](C2=C1C)O4)CC[C@H]1[C@@]3(C)CCCC1(C)C InChI=1S/C20H26O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h10,13-14,16H,5-9H2,1-4H3/t13-,14+,16-,19-,20+/m1/s1 314.19 161953 CHEMBL1982058 BXGC0034756 3,5,4'-trihydroxystilbene-4'-O-glucoside C20H22O8 RUOKEYJFAJITAG-CUYWLFDKSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 390.13 5322089 CHEMBL478753 BXGC0034757 isoplumbagolone C11H12O3 LTCYDYCPYAZYFF-RCOVLWMOSA-N C[C@H]1C[C@H](O)c2c(C1=O)c(O)ccc2 InChI=1S/C11H12O3/c1-6-5-9(13)7-3-2-4-8(12)10(7)11(6)14/h2-4,6,9,12-13H,5H2,1H3/t6-,9-/m0/s1 (2S,4S)-4,8-dihydroxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one 192.08 46888859 CHEMBL1095679 BXGC0034758 n.a C45H68O16 KYEPMUXDDWZMLX-JCVSTYMVSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@H]1CC=C3[C@]([C@@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C)OC(=O)C)C InChI=1S/C45H68O16/c1-20-11-14-45(54-18-20)21(2)34-31(61-45)17-30-28-10-9-26-15-27(49)16-33(44(26,8)29(28)12-13-43(30,34)7)59-42-40(60-41-37(52)36(51)35(50)22(3)55-41)39(57-25(6)48)38(56-24(5)47)32(58-42)19-53-23(4)46/h9,20-22,27-42,49-52H,10-19H2,1-8H3/t 864.45 BXGC0034759 1-(3,4-Dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[1-(3,4-Dimethoxyphenyl)-1-Hydroxypropan-2-Yl]Oxy-3-Methoxyphenyl]-3,4-Dimethyloxolan-2-Yl]-2-Methoxyphenoxy]Propan-1-Ol C42H52O11 ZGXXNVOBEIRACL-JAWLWFRMSA-N COc1cc(ccc1OC(C(c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)OC)O)C InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25?,26?,39?,40?,41+,42+/m1/s1 1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol 732.35 44336126 50147176 CHEMBL316331 BXGC0034760 n.a C68H52O44 MLFGZWRJFKHMFT-YSGAFPAUSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c InChI=1S/C68H52O44/c69-24-1-16(2-25(70)41(24)82)59(94)102-15-38-54(107-60(95)17-3-26(71)42(83)27(72)4-17)57(109-61(96)18-5-28(73)43(84)29(74)6-18)58(68(105-38)112-63(98)20-9-32(77)45(86)33(78)10-20)110-66(101)23-13-35(80)47(88)51(92)53(23)106-55-40-22(12- 1572.18 BXGC0034761 cis-5,7-Dodecenyne C12H20 RAWCIZOYSXHPJN-LUAWRHEFSA-N CCCC/C=C\C#CCCCC InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h9,11H,3-8H2,1-2H3/b11-9- (Z)-dodec-5-en-7-yne 164.16 5367447 BXGC0034762 (Z) 2,3-diiodoacrylic acid C3H2I2O2 UAEPAJNCOGKTLQ-UPHRSURJSA-N OC(=O)/C(=C/I)/I InChI=1S/C3H2I2O2/c4-1-2(5)3(6)7/h1H,(H,6,7)/b2-1- (Z)-2,3-diiodoprop-2-enoic acid 323.81 13979503 BXGC0034763 7,3',4'-Trihydroxy-3-Methoxyflavone C16H12O6 VBXMLZNGZPQAEI-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc(c2)O)c1ccc(c(c1)O)O InChI=1S/C16H12O6/c1-21-16-14(20)10-4-3-9(17)7-13(10)22-15(16)8-2-5-11(18)12(19)6-8/h2-7,17-19H,1H3 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxychromen-4-one 300.06 9839293 CHEMBL126121 BXGC0034764 4'-O-Methylgallocatechin C16H16O7 ITDYPNOEEHONAH-DZGCQCFKSA-N COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15+/m0/s1 (2R,3S)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 320.09 44257120 CHEMBL1651274 BXGC0034765 2,6-DIMETHYLHEPTANE C9H20 KBPCCVWUMVGXGF-UHFFFAOYSA-N CC(CCCC(C)C)C InChI=1S/C9H20/c1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3 2,6-dimethylheptane 128.16 14069 BXGC0034766 Ebenfuran V C21H22O7 ZEMSUVDWLNHQJQ-UHFFFAOYSA-N O=Cc1c(oc2c1c(O)c(c(c2)OC)CCC(O)(C)C)c1ccc(cc1O)O InChI=1S/C21H22O7/c1-21(2,26)7-6-13-16(27-3)9-17-18(19(13)25)14(10-22)20(28-17)12-5-4-11(23)8-15(12)24/h4-5,8-10,23-26H,6-7H2,1-3H3 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(3-hydroxy-3-methylbutyl)-6-methoxy-1-benzofuran-3-carbaldehyde 386.14 25157569 CHEMBL573879 BXGC0034767 Pregnane C21H36 JWMFYGXQPXQEEM-WZBAXQLOSA-N CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2 InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1 (8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene 288.28 6857422 BXGC0034768 Vincristine C46H56N4O10 OGWKCGZFUXNPDA-XQKSVPLYSA-N O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56 824.4 5978 50139772 CHEMBL90555 BXGC0034769 16:4omega3 C16H24O2 IVTCJQZAGWTMBZ-LTKCOYKYSA-N CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-4,6-7,9-10,12-13H,2,5,8,11,14-15H2,1H3,(H,17,18)/b4-3-,7-6-,10-9-,13-12- (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoic acid 248.18 5312433 BXGC0034770 prunin C21H22O10 DLIKSSGEMUFQOK-CEFFZDIVSA-N OCC1OC(Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)O)C(C(C1O)O)O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16?,18?,19?,20?,21?/m0/s1 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 434.12 42607902 BXGC0034771 1,3,12-Nonadecatriene C19H34 IIVXTTARMAJIDL-QWJQNWFWSA-N CCCCCC/C=C/CCCCCCC/C=C/C=C InChI=1S/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,5,7,14,16H,1,4,6,8-13,15,17-19H2,2H3/b7-5+,16-14+ (3E,12E)-nonadeca-1,3,12-triene 262.27 5365586 BXGC0034772 n.a C18H32O16 FBJQEBRMDXPWNX-JECUQUGCSA-N OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H]3O[C@@H](O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6+,7-,8-,9-,10+,11+,12+,13-,14+,15-,16+,17+,18+/m0/s1 504.17 BXGC0034773 Raucaffricine C27H32N2O8 OSJPGOJPRNTSHP-ICYIRATMSA-N OC[C@H]1O[C@@H](O[C@@H]2/C(=C/C)/[C@@H]3C[C@@H]4N2[C@@H]2C3[C@H]([C@@]3(C2)C4=Nc2c3cccc2)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1 512.22 5280486 BXGC0034774 6-Hydroxykaempferol-7-O-glucoside C21H20O12 IYEWEDZIDUAUTD-OALSLJFDSA-N OC[C@H]1OC(Oc2cc3oc(c4ccc(cc4)O)c(c(=O)c3c(c2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-11-14(25)17(28)19(30)21(33-11)32-10-5-9-12(15(26)13(10)24)16(27)18(29)20(31-9)7-1-3-8(23)4-2-7/h1-5,11,14,17,19,21-26,28-30H,6H2/t11-,14-,17+,19-,21?/m1/s1 3,5,6-trihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 10434572 BXGC0034775 Cinnamyl coumarate C18H16O3 JDBSEUVQZVQSCN-NJPWYCGFSA-N O=C(/C=C/c1ccc(cc1)O)OC/C=C/c1ccccc1 InChI=1S/C18H16O3/c19-17-11-8-16(9-12-17)10-13-18(20)21-14-4-7-15-5-2-1-3-6-15/h1-13,19H,14H2/b7-4+,13-10+ [(E)-3-phenylprop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 280.11 11288990 CHEMBL452208 BXGC0034776 diethyl disulfoxide C4H10O2S2 SXCOSRLGONUHMA-UHFFFAOYSA-N CCS(=O)S(=O)CC InChI=1S/C4H10O2S2/c1-3-7(5)8(6)4-2/h3-4H2,1-2H3 1-ethylsulfinylsulfinylethane 154.01 14782794 BXGC0034777 Chrysanthenone C10H14O IECBDTGWSQNQID-JGVFFNPUSA-N CC1=CC[C@H]2C(=O)[C@@H]1C2(C)C InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1 (1R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-7-one 150.1 11789373 BXGC0034778 Artemisinin C15H22O5 BLUAFEHZUWYNDE-DKGJTOOQSA-N O=C1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1 282.15 9838675 36349 CHEMBL567597 BXGC0034779 (3S)-secundiflorol H C16H14O6 VCQMNUJRSNCWDM-SNVBAGLBSA-N COc1ccc(cc1O)[C@H]1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C16H14O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-6,10,17-19H,7H2,1H3/t10-/m1/s1 (3S)-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 302.08 46881083 CHEMBL1088033 BXGC0034780 Altissimanin B C30H50O3 ZDOLIOLHSICTGE-MXZVKRPLSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC[C@@H](C(O)(C)C)O InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,19-21,23,25,32-33H,9,11-18H2,1-8H3/t19-,20-,21-,23-,25-,28+,29-,30+/m0/s1 (5R,9R,10R,13S,14S,17S)-17-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 458.38 100955971 CHEMBL3987147 BXGC0034781 Pyridine, 2-bromo-3-(3,4,5-trimethoxyphenyl)- C14H14BrNO3 FLBYXYAXXCTQAW-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1cccnc1Br InChI=1S/C14H14BrNO3/c1-17-11-7-9(8-12(18-2)13(11)19-3)10-5-4-6-16-14(10)15/h4-8H,1-3H3 2-bromo-3-(3,4,5-trimethoxyphenyl)pyridine 323.02 11738823 BXGC0034782 Aricine C21H24N2O4 SDFSXHNINVZAOL-UHFFFAOYSA-N COc1ccc2c(c1)c1CCN3C(c1[nH]2)CC1C(C3)COC=C1C(=O)OC InChI=1S/C21H24N2O4/c1-25-13-3-4-18-16(7-13)14-5-6-23-9-12-10-27-11-17(21(24)26-2)15(12)8-19(23)20(14)22-18/h3-4,7,11-12,15,19,22H,5-6,8-10H2,1-2H3 368.17 5319994 BXGC0034783 Doxorubicin C27H29NO11 AOJJSUZBOXZQNB-TZSSRYMLSA-N OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione 543.17 31703 DB00997 DM2 22984 CHEMBL53463 BXGC0034784 n.a C37H50O21 ABVGARAGGTXCEH-ULIJHEBASA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C=Cc3ccc(c(c3)OC)O)O[C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)41)9-10-52-37-34(58-36-32(49)30(47)27(44)23(14-39)55-36)33(57-35-31(48)29(46)26(43)22(13-38)54-35)28(45)24(56-37)15-53-25(42)8-5-16-3-6-18(40)21(12-16)51-2/h3-8,11-12,22-24,26-41,43-49H,9-10,13-15H2,1-2H3/t22-,2 830.28 BXGC0034785 Phytofluene C40H62 OVSVTCFNLSGAMM-DGFSHVNOSA-N C/C(=C\C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ (6E,10E,12E,14E,16Z,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene 542.49 6857557 BXGC0034786 cinnamacrin-B C15H18O4 JYCLPWSCXLTHKA-LSDHHAIUSA-N OC(=O)C1=C(C)[C@@]2(C3=C(C1=O)OC[C@]3(C)CCC2)C InChI=1S/C15H18O4/c1-8-9(13(17)18)10(16)11-12-14(2,7-19-11)5-4-6-15(8,12)3/h4-7H2,1-3H3,(H,17,18)/t14-,15+/m0/s1 262.12 16109833 CHEMBL221384 BXGC0034787 Isorhamnetin-3-O-neohesperidoside C28H32O16 HDBLGMREZKSBMK-UHFFFAOYSA-N OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)OC)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-14(39-2)12(31)5-10/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one 624.17 24204448 BXGC0034788 n.a C22H22O4 RSNSWDOUDHQRNM-UHFFFAOYSA-N COc1cc(O)cc(c1Cc1ccc(cc1)O)CCc1ccccc1O InChI=1S/C22H22O4/c1-26-22-14-19(24)13-17(9-8-16-4-2-3-5-21(16)25)20(22)12-15-6-10-18(23)11-7-15/h2-7,10-11,13-14,23-25H,8-9,12H2,1H3 350.15 BXGC0034789 salicin C13H18O7 NGFMICBWJRZIBI-ZOLYEBIHSA-N OC[C@@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10+,11+,12+,13+/m0/s1 (2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol 286.11 6931410 BXGC0034790 n.a C21H20O11 ZKEKDTIKFVCKMW-RQSWOZRGSA-N OC[C@H]1O[C@H](Oc2cc(O)ccc2c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-4-8(23)1-2-10(13)14-6-12(26)17-11(25)3-9(24)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18+,19+,20-,21+/m1/s1 448.1 BXGC0034791 Isobyakangelicin C17H18O7 MKDVKEKAKJODGJ-UHFFFAOYSA-N COc1c2occc2c(c2c1oc(=O)cc2)OCC(C(O)(C)C)O InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-13-9-4-5-12(19)24-15(9)16(21-3)14-10(13)6-7-22-14/h4-7,11,18,20H,8H2,1-3H3 4-(2,3-dihydroxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one 334.11 21826768 BXGC0034792 n.a C30H46O5 OVHNDEYISNIAOA-ZCBFTHFESA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@H]([C@@]1(C)C(=O)O)O)C(=O)O InChI=1S/C30H46O5/c1-17-9-14-30(25(34)35)16-15-27(4)19(23(30)18(17)2)7-8-20-26(3)12-11-22(31)29(6,24(32)33)21(26)10-13-28(20,27)5/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20-,21+,22-,23+,26-,27-,28-,29+,30+/m1/s1 486.33 BXGC0034793 n.a C35H60O6 NPJICTMALKLTFW-MIUSHEDASA-N CC[C@@H](C(C)C)CC[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24+,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,35+/m0/s1 576.44 BXGC0034794 psi-Taraxasterone C30H48O CJRZLPSJKBMUPM-NGVMWHTRSA-N CC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-23,25H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,25-,27-,28+,29-,30-/m1/s1 (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one 424.37 101596839 BXGC0034795 gamma-bisabolene C15H24 XBGUIVFBMBVUEG-CCEZHUSRSA-N CC(=CCC/C(=C\1/CCC(=CC1)C)/C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+ (4Z)-1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene 204.19 3033866 BXGC0034796 aphanamol II C15H24O2 VBTLMTQHIPAVNS-BYNSBNAKSA-N O=CC1=C[C@H]2[C@@H](CC[C@]2([C@@H](CC1)O)C)C(C)C InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-14,17H,4-7H2,1-3H3/t12-,13-,14+,15+/m0/s1 (3S,3aR,8R,8aR)-8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde 236.18 44566761 CHEMBL504100 BXGC0034797 Rubinaphthin A C17H18O9 SGTNXGSCHXKQJX-OQAPJDJNSA-N OC[C@H]1O[C@@H](Oc2cc(C(=O)O)c(c3c2cccc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H18O9/c18-6-11-13(20)14(21)15(22)17(26-11)25-10-5-9(16(23)24)12(19)8-4-2-1-3-7(8)10/h1-5,11,13-15,17-22H,6H2,(H,23,24)/t11-,13-,14+,15-,17-/m1/s1 1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid 366.1 11760306 BXGC0034798 n.a C17H14N2O4 BDDNYDPRCCDQQJ-RHSMWYFYSA-N Oc1cccc(c1)[C@H]1O[C@]21C(=Nc1c(C(=O)N2C)cccc1)O InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17-/m1/s1 (3R,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione 310.1 BXGC0034799 N-Isobutyl-(2E,4E,14Z)-Eicosatrienamide C24H43NO GQCWFFNZERNJJC-SEXMCKGYSA-N CCCCC/C=C\CCCCCCCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26)/b9-8-,19-18+,21-20+ (2E,4E,14Z)-N-(2-methylpropyl)icosa-2,4,14-trienamide 361.33 10338645 CHEMBL256216 BXGC0034800 Cimicifugoside H1 C35H52O9 PYBFXJMIKJNNAJ-GLWILYKISA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)[C@@H](O)C[C@]2([C@@]1(C)CC(=O)[C@@H]2[C@@H](CC(=O)[C@@H]1OC1(C)C)C)C InChI=1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,34 616.36 15241163 BXGC0034801 Stigmasterone C29H46O XWDAKKDQJHVMKG-LPJPOILFSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,24-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 410.35 14807783 CHEMBL307549 BXGC0034802 n.a C11H16O3 DLESRUNXEOWSOI-JMEBYUIHSA-N CCCC/C=C\C1=C[C@](OC1=O)(C)O InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8-11(2,13)14-10(9)12/h6-8,13H,3-5H2,1-2H3/b7-6-/t11-/m1/s1 196.11 BXGC0034803 n.a C26H28O14 FVCJAYUZEBZODJ-IHPAPMAYSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccccc2)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O14/c27-8-15-18(32)20(34)24(40-25-21(35)17(31)13(30)9-36-25)26(38-15)39-23-19(33)16-12(29)6-11(28)7-14(16)37-22(23)10-4-2-1-3-5-10/h1-7,13,15,17-18,20-21,24-32,34-35H,8-9H2/t13-,15-,17+,18+,20+,21-,24-,25+,26+/m1/s1 564.15 BXGC0034804 n.a C18H16O4 HKRWNLXAEREDEU-UHFFFAOYSA-N COc1cc2c(cc1C)C(=O)c1c(C2=O)c(C)c(cc1)OC InChI=1S/C18H16O4/c1-9-7-12-13(8-15(9)22-4)18(20)16-10(2)14(21-3)6-5-11(16)17(12)19/h5-8H,1-4H3 296.1 BXGC0034805 Ushinsunine C18H17NO3 NVMGTUCOAQKLLO-DLBZAZTESA-N CN1CCc2c3[C@H]1[C@H](O)c1ccccc1c3c1c(c2)OCO1 InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17+/m0/s1 295.12 197018 CHEMBL1617041 BXGC0034806 Kanzonol D C20H18O4 NRUOYYDQBWDRKE-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)O)C InChI=1S/C20H18O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-11,21-22H,4H2,1-2H3 7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one 322.12 15291875 CHEMBL480875 BXGC0034807 Guaiol C15H26O TWVJWDMOZJXUID-HTAVTVPLSA-N CC1CC[C@H](CC2=C1CCC2C)C(O)(C)C InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10?,11?,12-/m1/s1 2-[(5R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol 222.2 9899341 BXGC0034808 glyceride-1,3-dipalmito-2-sorbate C41H74O6 GGURWSODMXQXAF-NBSTZDJGSA-N CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)/C=C/C=C/C)COC(=O)CCCCCCCCCCCCCCC InChI=1S/C41H74O6/c1-4-7-10-12-14-16-18-20-22-24-26-28-31-33-39(42)45-36-38(47-41(44)35-30-9-6-3)37-46-40(43)34-32-29-27-25-23-21-19-17-15-13-11-8-5-2/h6,9,30,35,38H,4-5,7-8,10-29,31-34,36-37H2,1-3H3/b9-6+,35-30+ [3-hexadecanoyloxy-2-[(2E,4E)-hexa-2,4-dienoyl]oxypropyl] hexadecanoate 662.55 6438900 BXGC0034809 (R)-3-(4-Hydroxybenzyl)-7-hydroxy-2H-1-benzopyran-4(3H)-one C16H14O4 KKCLNMWDNUQXPP-LLVKDONJSA-N Oc1ccc(cc1)C[C@@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C16H14O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-6,8,11,17-18H,7,9H2/t11-/m1/s1 (3R)-7-hydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one 270.09 26088034 CHEMBL1080977 BXGC0034810 Methyl aciphyllate C16H24O2 QOMUQZTZDWFQPT-UHFFFAOYSA-N COC(=O)C(=C)C1CCC(C2C(=C(C)CC2)C1)C InChI=1S/C16H24O2/c1-10-5-7-13(12(3)16(17)18-4)9-15-11(2)6-8-14(10)15/h10,13-14H,3,5-9H2,1-2,4H3 methyl 2-(3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)prop-2-enoate 248.18 565540 BXGC0034811 cleroindicin C C8H12O3 ZCBQZDMJIVJQLX-JGVFFNPUSA-N O=C1CC[C@@]2([C@H](C1)OCC2)O InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h7,10H,1-5H2/t7-,8+/m0/s1 (3aR,7aS)-3a-hydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one 156.08 10975728 BXGC0034812 n.a C48H78O18 PTDAHAWQAGSZDD-ZFNUSGPSSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-5 942.52 BXGC0034813 4-ethenyl-7-hydroxy-8-methyl-9,10-dihydrophenanthrene-1-carboxylic Acid C18H16O3 ANNWAJFLVFSWGC-UHFFFAOYSA-N C=Cc1ccc(c2c1c1ccc(c(c1CC2)C)O)C(=O)O InChI=1S/C18H16O3/c1-3-11-4-5-15(18(20)21)14-7-6-12-10(2)16(19)9-8-13(12)17(11)14/h3-5,8-9,19H,1,6-7H2,2H3,(H,20,21) 4-ethenyl-7-hydroxy-8-methyl-9,10-dihydrophenanthrene-1-carboxylic acid 280.11 9993796 BXGC0034814 Viscumneoside III C27H32O15 BYALYZGUSBVZQP-XJBIVIJWSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24-,25+,26-,27+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 596.17 71717590 CHEMBL2332107 BXGC0034815 n.a C24H26Br4N4O8 BJWQSQOWGBUSFC-FAYOUJPWSA-N COC1=C(Br)[C@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@H]2O)Br)OC)O InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)/t19-,20-,23-,24-/m1/s1 813.85 134834426 BXGC0034816 Cylindrin C31H52O MRNPHCMRIQYRFU-WMKZQPFISA-N CO[C@H]1CC[C@]2(C(C1(C)C)CCC1C2=CCC2([C@]1(C)CCC1([C@H]2CCC1C(C)C)C)C)C InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21?,23?,24?,25-,26+,28-,29?,30-,31?/m1/s1 (5aR,9S,11aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene 440.4 5320460 BXGC0034817 Desmethoxy-beta-peltatin A methyl ether C22H22O7 MLANVLKQFOVBHC-RQUSPXKASA-N COc1cc(ccc1OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2OC InChI=1S/C22H22O7/c1-24-15-5-4-11(7-16(15)25-2)18-13-8-17-21(29-10-28-17)20(26-3)14(13)6-12-9-27-22(23)19(12)18/h4-5,7-8,12,18-19H,6,9-10H2,1-3H3/t12-,18+,19-/m0/s1 (5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 398.14 5458246 CHEMBL3930703 BXGC0034818 IRYANTHERIN K C35H38O7 YMKNHLSWQAAXRA-QJTKOPTISA-N COc1cc(O)c(c(c1C(=O)CCc1ccc(cc1)OC)O)[C@H]([C@H]([C@@H](Cc1ccc(cc1)O)C)C)c1ccc(cc1)O InChI=1S/C35H38O7/c1-21(19-24-5-12-26(36)13-6-24)22(2)32(25-10-14-27(37)15-11-25)34-30(39)20-31(42-4)33(35(34)40)29(38)18-9-23-7-16-28(41-3)17-8-23/h5-8,10-17,20-22,32,36-37,39-40H,9,18-19H2,1-4H3/t21-,22+,32-/m1/s1 1-[3-[(1R,2S,3R)-1,4-bis(4-hydroxyphenyl)-2,3-dimethylbutyl]-2,4-dihydroxy-6-methoxyphenyl]-3-(4-methoxyphenyl)propan-1-one 570.26 10348018 CHEMBL450915 BXGC0034819 Oxymatrine C15H24N2O2 XVPBINOPNYFXID-HPTKLOPQSA-N O=C1CCC[C@H]2N1C[C@H]1CCCN3(=O)[C@H]1[C@H]2CCC3 InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13-,15-,17?/m1/s1 264.18 11874615 BXGC0034820 hydrangenol C15H12O4 DGKDFNDHPXVXHW-UHFFFAOYSA-N Oc1ccc(cc1)C1OC(=O)c2c(C1)cccc2O InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2 8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one 256.07 119199 CHEMBL69299 BXGC0034821 Glyasperin H C22H24O5 KCINTAABQWLKML-AWEZNQCLSA-N COc1c(ccc(c1O)OC)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C InChI=1S/C22H24O5/c1-22(2)10-9-16-17(27-22)7-5-13-11-14(12-26-20(13)16)15-6-8-18(24-3)19(23)21(15)25-4/h5-10,14,23H,11-12H2,1-4H3/t14-/m0/s1 3-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2,6-dimethoxyphenol 368.16 44592902 CHEMBL498725 BXGC0034822 n.a C20H32O2 JGEIWAWDGKPFTK-FMQGRPHOSA-N C=C1[C@H]2CC[C@@H]3[C@@]([C@@H]1O)(C2)CC[C@H]1[C@@]3(C)CC[C@H](C1(C)C)O InChI=1S/C20H32O2/c1-12-13-5-6-15-19(4)9-8-16(21)18(2,3)14(19)7-10-20(15,11-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15-,16+,17+,19+,20-/m0/s1 304.24 11370173 BXGC0034823 n.a C94H148O44 RXESKPZJPWPNQT-GSMRXTKZSA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)O[C@@H]1[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CCC(C[C@H]4C4=CC[C@@H]5[C@]([C@@]4(C[C@@H]3O)C)(C)CC[C@@H]3[C@@]5(C)CC[C@@H](C3(C)C)O[C@H]3O[C@@H](CO[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4OC[C@@H]([C@H]([C@@H]4O)O)O)O)O)[C@@H]([C@H]( InChI=1S/C94H148O44/c1-14-89(9,119)24-16-18-42(32-95)76(116)132-72-56(102)40(3)127-84(75(72)133-77(117)43(33-96)19-17-25-90(10,120)15-2)126-39-51-61(107)63(109)74(137-81-68(114)64(110)70(41(4)128-81)134-80-69(115)71(49(100)37-123-80)135-78-65(111)57(103)4 1980.93 BXGC0034824 crocusatin J C10H16O3 YDOIHIWSLMXTHV-RKDXNWHRSA-N O=CC1=C(C)C[C@H]([C@H](C1(C)C)O)O InChI=1S/C10H16O3/c1-6-4-8(12)9(13)10(2,3)7(6)5-11/h5,8-9,12-13H,4H2,1-3H3/t8-,9-/m1/s1 (4R,5S)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde 184.11 11183031 CHEMBL451697 BXGC0034825 Manwuweizic acid C30H46O4 UPSFXEHDOPIMAJ-ISZOBLOUSA-N COC(=O)CC[C@H]1[C@H](CCC2=C1CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CC/C=C(\C(=O)O)/C)C)C)C(=C)C InChI=1S/C30H46O4/c1-19(2)22-11-13-26-24(23(22)12-14-27(31)34-7)15-17-29(5)25(16-18-30(26,29)6)20(3)9-8-10-21(4)28(32)33/h10,20,22-23,25H,1,8-9,11-18H2,2-7H3,(H,32,33)/b21-10-/t20-,22-,23+,25-,29-,30+/m1/s1 (Z,6R)-6-[(3R,3aR,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid 470.34 6443936 BXGC0034826 viscumneoside VI C24H26O12 GPCKIXOOCSOBEC-AKRDZZKRSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H26O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)34-12-6-14(27)20-15(28)8-16(35-18(20)7-12)11-3-4-13(26)17(5-11)32-2/h3-7,16,19,21-24,26-27,29-31H,8-9H2,1-2H3/t16-,19+,21+,22-,23+,24+/m0/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate 506.14 3082946 BXGC0034827 Yunnaxan C26H38O7 XRSWXKSZTUARNM-SFPMZPPXSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](O)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)OC(=O)C)C1(C)C)C)C InChI=1S/C26H38O7/c1-13-11-19(32-16(4)28)23-24(30)22-14(2)18(31-15(3)27)9-10-26(22,8)12-20(33-17(5)29)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 462.26 6325381 CHEMBL246989 BXGC0034828 DETETRAHYDROCONIDENDRIN C20H16O6 JJVJBPKUTANWEW-UHFFFAOYSA-N COc1cc2cc3C(=O)OCc3c(c2cc1O)c1ccc(c(c1)OC)O InChI=1S/C20H16O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-8,21-22H,9H2,1-2H3 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1H-benzo[f][2]benzofuran-3-one 352.09 10617963 CHEMBL486411 BXGC0034829 zeatin riboside C15H21N5O5 GOSWTRUMMSCNCW-SDBHATRESA-N OCC(=CCNc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)C InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-3-methylbut-2-enyl)amino]purin-9-yl]oxolane-3,4-diol 351.15 161606 BXGC0034830 n.a C23H22O6 ORBXWZSWCVYENA-FKWVPTGZSA-N C/C=C/C=C/C=C/c1cc(O)c2c3c1C1=C(CO[C@@H](C1)CO)C(=O)[C@@]3(C)OC2=O InChI=1S/C23H22O6/c1-3-4-5-6-7-8-13-9-17(25)19-20-18(13)15-10-14(11-24)28-12-16(15)21(26)23(20,2)29-22(19)27/h3-9,14,24-25H,10-12H2,1-2H3/b4-3+,6-5+,8-7+/t14-,23-/m0/s1 394.14 10883740 BXGC0034831 Rabdoserrin B C20H30O6 NKQVWQVQOKOKNW-WEMBNSTNSA-N OC[C@]12[C@@H](O)CCC([C@H]2C[C@H]([C@]23[C@H]1C[C@H](O)[C@H]([C@H]2O)C(=C)C3=O)O)(C)C InChI=1S/C20H30O6/c1-9-15-10(22)6-12-19(8-21)11(18(2,3)5-4-13(19)23)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1 366.2 14466844 CHEMBL470763 BXGC0034832 n.a C28H30O9 UYBXSAYNPDHMBB-TWHDSSIESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)Cc2c(O)cc(c3c2CCc2c3ccc(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H30O9/c1-35-22-12-21(31)20(19-8-4-15-11-16(30)5-9-18(15)24(19)22)10-14-2-6-17(7-3-14)36-28-27(34)26(33)25(32)23(13-29)37-28/h2-3,5-7,9,11-12,23,25-34H,4,8,10,13H2,1H3/t23-,25-,26+,27-,28-/m1/s1 510.19 BXGC0034833 n.a C27H24O6 OJMSZMQLRQBGLS-UHFFFAOYSA-N COc1cc2oc(Oc3ccc(cc3O)O)c(c(=O)c2cc1CC=C(C)C)c1ccccc1 InChI=1S/C27H24O6/c1-16(2)9-10-18-13-20-24(15-23(18)31-3)33-27(32-22-12-11-19(28)14-21(22)29)25(26(20)30)17-7-5-4-6-8-17/h4-9,11-15,28-29H,10H2,1-3H3 444.16 BXGC0034834 n.a C20H18O4 RBLMKCOUXAFRRX-NTPDMAOXSA-N CC(=C)[C@@H]1Oc2c(C1)c(O)c(cc2)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C20H18O4/c1-12(2)19-11-16-18(24-19)10-8-15(20(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,19,21,23H,1,11H2,2H3/b9-5+/t19-/m1/s1 322.12 BXGC0034835 Ingenol C20H28O5 VEBVPUXQAPLADL-POYOOMFHSA-N OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1 348.19 442042 CHEMBL2165402 BXGC0034836 2,3-Dihydroxypropanal C3H6O3 MNQZXJOMYWMBOU-UHFFFAOYSA-N OC(C=O)CO InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 2,3-dihydroxypropanal 90.03 751 16241 CHEMBL173813 BXGC0034837 Cynarascoloside B C21H32O9 BOYYQYRAKVYWCI-WCRLOTECSA-N OC[C@H]1O[C@@H](O[C@H]2CC(=C)[C@H]3[C@@H]([C@@H]4[C@@H]2[C@H](C)C(=O)O4)[C@@H]([C@H](C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h8-19,21-26H,1,4-6H2,2-3H3/t8-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18-,19-,21-/m1/s1 (3S,3aR,4S,6aR,8S,9S,9aR,9bR)-8-hydroxy-3,9-dimethyl-6-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one 428.2 44144277 CHEMBL1886093 BXGC0034838 Niveusin C C20H26O7 WGVJNQGTZSPMCY-VZTHALRVSA-N C/C=C(\C(=O)O[C@@H]1C[C@]2(C)O[C@@](C[C@H]2O)(/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14-,15-,16+,19+,20+/m1/s1 378.17 10667367 BXGC0034839 kealiinine C C22H23N3O4 LFZBJMWIAAPZLM-UHFFFAOYSA-N COc1ccc(cc1)c1c2c(cc(c(c2OC)OC)OC)cc2c1[nH]c(=N)n2C InChI=1S/C22H23N3O4/c1-25-15-10-13-11-16(27-3)20(28-4)21(29-5)18(13)17(19(15)24-22(25)23)12-6-8-14(26-2)9-7-12/h6-11H,1-5H3,(H2,23,24) 5,6,7-trimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazol-2-amine 393.17 23248791 CHEMBL2441626 BXGC0034840 n.a C94H148O42 WVBXWJCUZCNMLV-RSRSCKSESA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)O[C@H]1[C@H](OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CCC(C[C@H]4C4=CC[C@@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@H]3[C@@]5(C)CC[C@@H](C3(C)C)O[C@H]3O[C@@H](CO[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4OC[C@@H]([C@H] InChI=1S/C94H148O42/c1-15-89(10,117)25-17-19-41(3)76(114)131-75-72(130-77(115)44(34-95)20-18-26-90(11,118)16-2)56(100)42(4)125-84(75)124-40-52-61(105)63(107)74(135-81-68(112)64(108)70(43(5)126-81)132-80-69(113)71(50(99)38-121-80)133-78-65(109)57(101)47(96 1948.94 BXGC0034841 n.a C19H32O3 OFAZPSYXUKIJIK-LRLGXIPOSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@H]2O)C)C InChI=1S/C19H32O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16-,17+,18+,19-/m0/s1 308.24 BXGC0034842 Tellimagrandin Ii C41H30O26 JCGHAEBIBSEQAD-WZASNERQSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)C(O[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9 938.1 11766372 50269544 CHEMBL510512 BXGC0034843 n.a C18H20O10 MGVQZSBPEOFZAF-FXXCCUJSSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O InChI=1S/C18H20O10/c1-8(20)25-17-15(22)13(7-19)28-18(16(17)23)27-12-6-10-9(5-11(12)24-2)3-4-14(21)26-10/h3-6,13,15-19,22-23H,7H2,1-2H3/t13-,15-,16-,17+,18-/m1/s1 396.11 BXGC0034844 n.a C27H34O8 GOYZKWCPWBKPIG-ZLQGRRSMSA-N COC(=O)[C@@H]([C@@H]1[C@]2(C)[C@H](CC(=O)C1(C)C)O[C@@]13C(=C)[C@@H]2CC[C@@]3(C)[C@H](OC(=O)C1)c1cocc1)O InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20+,21-,22+,25-,26-,27+/m0/s1 486.23 BXGC0034845 5,6-dehydrolupanine C15H22N2O GSQQGCZVTAUICD-UHFFFAOYSA-N O=C1CCC=C2N1CC1CC2CN2C1CCCC2 InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2 246.17 520559 BXGC0034846 Caleteucrin C13H14O5 RUSOQDVMBDLJIA-UHFFFAOYSA-N COc1cc2OC(=C(C)C)C(=O)Oc2c(c1)OC InChI=1S/C13H14O5/c1-7(2)11-13(14)18-12-9(16-4)5-8(15-3)6-10(12)17-11/h5-6H,1-4H3 5,7-dimethoxy-2-propan-2-ylidene-1,4-benzodioxin-3-one 250.08 157649 BXGC0034847 Isocaryophyllene C15H24 NPNUFJAVOOONJE-BJLYVFBQSA-N C/C/1=C/CCC(=C)[C@H]2[C@H](CC1)C(C2)(C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m0/s1 (1S,4Z,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene 204.19 5452236 BXGC0034848 (18R)-2alpha,3beta,6beta,23-Tetrahydroxyoleana-12-ene-28-oic acid C30H48O6 IDQVFXZQPGAVAM-BCQLDAOOSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20-,21-,22-,23+,26-,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bR)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 101773371 BXGC0034849 24-hydroxytormentic acid C30H48O6 YCOKATFNRPZIIU-SRTWMZKRSA-N OC[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26-,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 14055737 BXGC0034850 Methyl cryptolepinate C18H14N2O2 GFMDRMJHODBOSU-UHFFFAOYSA-N COC(=O)c1c2ccccc2n(c2c1nc1c2cccc1)C InChI=1S/C18H14N2O2/c1-20-14-10-6-4-8-12(14)15(18(21)22-2)16-17(20)11-7-3-5-9-13(11)19-16/h3-10H,1-2H3 methyl 5-methylindolo[3,2-b]quinoline-11-carboxylate 290.11 9971458 BXGC0034851 Prenyl Caffeate C14H16O4 TTYOHMFLCXENHR-GQCTYLIASA-N O=C(/C=C/c1ccc(c(c1)O)O)OCC=C(C)C InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+ 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 248.1 5281790 PWH 50030893 CHEMBL471184 BXGC0034852 Nervosanin B C20H30O6 DSHJJLKUJOADCV-RATWNWGVSA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@]([C@@H]1O)(C2)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C)O InChI=1S/C20H30O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,15-,16+,18+,19+,20-/m1/s1 366.2 101677459 BXGC0034853 Tricosyl pentafluoropropionate C26H47F5O2 WJBCEVFPSUTMSD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F InChI=1S/C26H47F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-24(32)25(27,28)26(29,30)31/h2-23H2,1H3 tricosyl 2,2,3,3,3-pentafluoropropanoate 486.35 91692903 BXGC0034854 4'-demethyltoxicarol isoflavone C22H20O7 LKQBEBUFBFOQAS-UHFFFAOYSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)OC InChI=1S/C22H20O7/c1-22(2)6-5-11-17(29-22)9-15(24)19-20(25)13(10-28-21(11)19)12-7-18(27-4)14(23)8-16(12)26-3/h5-10,23-24H,1-4H3 5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one 396.12 14057034 CHEMBL250439 BXGC0034855 Lespeflorin I3 C21H18O6 OCSVLSKWXCFMKU-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)c1c2oc2c1cc(c(c2CC=C(C)C)O)O InChI=1S/C21H18O6/c1-10(2)4-6-13-18(23)15(22)9-14-17-20(27-19(13)14)12-7-5-11(25-3)8-16(12)26-21(17)24/h4-5,7-9,22-23H,6H2,1-3H3 8,9-dihydroxy-3-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one 366.11 25243076 CHEMBL561441 BXGC0034856 Fastigilin C C20H24O6 QQEQKSVDPDNRRR-DIPUKKMLSA-N CC(=CC(=O)OC1[C@H]2[C@H](OC(=O)C2=C)[C@@H]([C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)O)C InChI=1S/C20H24O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15-18,23H,4H2,1-3,5H3/t10-,12-,15+,16+,17-,18?,20-/m0/s1 [(3aS,4R,5S,5aS,8aR,9aS)-4-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 3-methylbut-2-enoate 360.16 6325176 BXGC0034857 3-[2-(1,3-Benzodioxol-5-Yl)-1-Benzofuran-5-Yl]Propyl (2S)-2-Methylbutanoate C23H24O5 MBOVWBBJDJPNSN-HNNXBMFYSA-N CC[C@@H](C(=O)OCCCc1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2)C InChI=1S/C23H24O5/c1-3-15(2)23(24)25-10-4-5-16-6-8-19-18(11-16)13-21(28-19)17-7-9-20-22(12-17)27-14-26-20/h6-9,11-13,15H,3-5,10,14H2,1-2H3/t15-/m0/s1 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate 380.16 56673143 50355401 CHEMBL1834811 BXGC0034858 n.a C17H22O4 ALVOEZHBBXDKTP-BNPDTFEDSA-N CC(=O)O[C@H]1C[C@@H]2C(=C[C@@H]([C@@H]3[C@@]2(C)C3)C(=C)C(=O)O)[C@H]1C InChI=1S/C17H22O4/c1-8-11-5-12(9(2)16(19)20)14-7-17(14,4)13(11)6-15(8)21-10(3)18/h5,8,12-15H,2,6-7H2,1,3-4H3,(H,19,20)/t8-,12-,13-,14-,15+,17+/m1/s1 290.15 BXGC0034859 Cubebene C15H24 XUEHVOLRMXNRKQ-HKGGGCDWSA-N CC([C@H]1CC[C@@H](C23[C@@H]1C2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13?,14-,15?/m0/s1 204.19 91747196 BXGC0034860 Clematichinenoside C C70H114O34 COIHWEMJSUDENE-AQQAMTNWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([ InChI=1S/C70H114O34/c1-26-38(74)44(80)49(85)59(94-26)101-54-32(22-72)97-57(52(88)47(54)83)92-24-33-42(78)46(82)51(87)61(99-33)104-64(90)70-18-16-65(3,4)20-29(70)28-10-11-36-67(7)14-13-37(66(5,6)35(67)12-15-69(36,9)68(28,8)17-19-70)100-63-56(40(76)30(73)23 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[( 1498.72 49799271 50322745 CHEMBL1171452 BXGC0034861 n.a C38H42O6 ASBQJEOWXFNWMP-NDEPHWFRSA-N CC(c1cc2ccc3c(c2c(c1O[C@H]1CCC(c2c1c1c(cc2)cc(c(=O)oc1=O)C(C)C)(C)C)O)C(=O)CCC3(C)C)C InChI=1S/C38H42O6/c1-19(2)23-17-21-9-11-25-31(27(39)13-15-37(25,5)6)29(21)33(40)34(23)43-28-14-16-38(7,8)26-12-10-22-18-24(20(3)4)35(41)44-36(42)30(22)32(26)28/h9-12,17-20,28,40H,13-16H2,1-8H3/t28-/m0/s1 594.3 BXGC0034862 n.a C15H26O2 BWXJQHJHGMZLBT-UHFFFAOYSA-N OC1CC(C2C31CCC(C(C3)(C)CC2)O)(C)C InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3 1,1,7-trimethyl-3,4,5,6,8,9,9a,10-octahydro-2H-tricyclo[6.3.1.0^{1,5}]dodecane-3,6-diol 238.19 596186 BXGC0034863 n.a C21H22O9 FCARTXFTNXJKAO-ZJNYAJGSSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2cccc(c2O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-7-4-11(5-8-12)6-9-14(23)13-2-1-3-15(24)17(13)25/h1-9,16,18-22,24-28H,10H2/b9-6+/t16-,18-,19-,20+,21-/m1/s1 418.13 BXGC0034864 n.a C26H30O13 CUDMKIBPAYMWAD-NDHPNTEKSA-N OC[C@H]1O[C@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O InChI=1S/C26H30O13/c27-10-19-22(39-25-23(34)26(35,11-28)12-36-25)20(32)21(33)24(38-19)37-15-6-7-16(18(31)9-15)17(30)8-3-13-1-4-14(29)5-2-13/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21-,22-,23+,24+,25+,26-/m1/s1 550.17 BXGC0034865 2-(3,4-Dimethoxyphenyl)-3-Hydroxy-5,7-Dimethoxychromen-4-One C19H18O7 AAASNKNLMQBKFV-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OC)OC InChI=1S/C19H18O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,21H,1-4H3 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,7-dimethoxychromen-4-one 358.11 97142 CHEMBL74675 BXGC0034866 Hastifolin C C29H36O6 XQGYANBBQXYPGU-YOVANRTCSA-N O=C1OC[C@@]2(C1)CC[C@]1([C@](O2)(C)C[C@@H]([C@@]2([C@@H]1CCC[C@@]12CO1)C)OC(=O)/C=C/c1ccccc1)C InChI=1S/C29H36O6/c1-25-14-15-28(17-24(31)32-18-28)35-26(25,2)16-22(27(3)21(25)10-7-13-29(27)19-33-29)34-23(30)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,21-22H,7,10,13-19H2,1-3H3/b12-11+/t21-,22+,25-,26+,27+,28+,29+/m1/s1 480.25 50908027 BXGC0034867 Triptonolide C20H22O4 MHZZHUMKOAYLPH-UHFFFAOYSA-N CC(c1ccc2c(c1O)C(=O)CC1C2(C)CCC2=C1COC2=O)C InChI=1S/C20H22O4/c1-10(2)11-4-5-14-17(18(11)22)16(21)8-15-13-9-24-19(23)12(13)6-7-20(14,15)3/h4-5,10,15,22H,6-9H2,1-3H3 6-hydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione 326.15 5322140 BXGC0034868 n.a C20H32O2 BXDBZZUQTQKCEI-OXAWTZHMSA-N C=C[C@]1(C)C=C2CC[C@H]3[C@@]([C@@H]2C[C@@H]1O)(C)CC[C@H](C3(C)C)O InChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15-,16-,17+,19-,20+/m1/s1 304.24 BXGC0034869 6-cis-Docosenamide C22H43NO COUPDYRANTUKKV-MSUUIHNZSA-N CCCCCCCCCCCCCCC/C=C\CCCCC(=N)O InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h16-17H,2-15,18-21H2,1H3,(H2,23,24)/b17-16- (Z)-docos-6-enamide 337.33 44584605 CHEMBL477742 BXGC0034870 1,7-Bis(4-Hydroxyphenyl)Heptan-3-One C19H22O3 QUHYUSAHBDACNG-UHFFFAOYSA-N O=C(CCc1ccc(cc1)O)CCCCc1ccc(cc1)O InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,21-22H,1-4,7,10H2 1,7-bis(4-hydroxyphenyl)heptan-3-one 298.16 14608480 CHEMBL1270258 BXGC0034871 Secotanapartholide A C15H18O5 RTOGTHJTQOMSQZ-GZCFXPHUSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]1C(=O)C=C[C@@]1(C)O InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12-,13-,15+/m0/s1 (4S,5S)-5-[(1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one 278.12 10356188 CHEMBL446076 BXGC0034872 (20S)-3Alpha-Acetoxylupan-29-Oic Acid C32H52O4 XNJAMPWVGPBWJX-CEJIPEKBSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)[C@@H](C(=O)O)C)C)C)C InChI=1S/C32H52O4/c1-19(27(34)35)21-11-14-29(5)17-18-31(7)22(26(21)29)9-10-24-30(6)15-13-25(36-20(2)33)28(3,4)23(30)12-16-32(24,31)8/h19,21-26H,9-18H2,1-8H3,(H,34,35)/t19-,21-,22+,23-,24+,25+,26+,29+,30-,31+,32+/m0/s1 (2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid 500.39 76313950 CHEMBL3109384 BXGC0034873 n.a C34H26O23 XFKDUNXJRVJLRK-GEFDNOIESA-N O[C@@H]1[C@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)9-5-15(54-28-10(30(48)49)4-14(38)21(41)26(28)46)22(42)25(45)18(9)17-8(33(52)56-29)3-13(37)20(40)24(17)44/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,3 802.09 46905124 CHEMBL1159468 BXGC0034874 Sigmoidin A C25H28O6 BVHLNRAYBCPKOY-OAQYLSRUSA-N CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H28O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)24(15)29)21-12-20(28)23-19(27)10-16(26)11-22(23)31-21/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m1/s1 (2R)-2-[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 424.19 6998979 BXGC0034875 (1S,4S,8S)-8,9-Dihydroxy-p-menthane-2-one C10H18O3 JICIVEUAPHTTNP-OYNCUSHFSA-N OC[C@]([C@H]1CC[C@@H](C(=O)C1)C)(O)C InChI=1S/C10H18O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-8,11,13H,3-6H2,1-2H3/t7-,8-,10+/m0/s1 (2S,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methylcyclohexan-1-one 186.13 10867057 BXGC0034876 n.a C15H26O XCYFEDHSZQHRCC-PGKPSXLWSA-N C[C@H]1CC[C@]2([C@@]3([C@@H]1CC(C)(C)C[C@H]3O)C2)C InChI=1S/C15H26O/c1-10-5-6-14(4)9-15(14)11(10)7-13(2,3)8-12(15)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15+/m0/s1 222.2 BXGC0034877 n.a C20H34O5 HCDXIYYTHGLFFA-TXWGWWACSA-N OC[C@@H]([C@@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O)O InChI=1S/C20H34O5/c1-17-8-5-9-18(2,16(23)24)13(17)6-10-19(3)14(17)7-11-20(4,25-19)15(22)12-21/h13-15,21-22H,5-12H2,1-4H3,(H,23,24)/t13-,14-,15+,17+,18+,19-,20-/m1/s1 354.24 BXGC0034878 n.a C34H55NO4 XAXMUUPQRQFKJI-VEEOACQBSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1cc(cc2)C[C@@H]1OC1(C)C InChI=1S/C34H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(36)38-25-29(33(2,3)37)28-24-35-30-21-20-26(22-27(28)30)23-31-34(4,5)39-31/h20-22,24,29,31,35,37H,6-19,23,25H2,1-5H3/t29-,31+/m1/s1 [(2S)-2-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-hydroxy-3-methylbutyl] hexadecanoate 541.41 10053067 BXGC0034879 (S)-Virolongin B C23H30O6 ZOPUPXKPXCSWAE-HNNXBMFYSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@H](Cc1cc(OC)c(c(c1)OC)OC)C InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3/t15-/m0/s1 1,3-dimethoxy-5-prop-2-enyl-2-[(2S)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxybenzene 402.2 91734155 CHEMBL3577103 BXGC0034880 LMPR01070172 C40H56O2 OTHIIUCTNIRKIT-XWJYYVJYSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)\C)\C InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-29-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-37-36(6)38(41)28-30-39(37,7)8/h11-15,17-24,26-27,42H,16,25,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+ 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one 568.43 14730338 BXGC0034881 Cleroindicin E C8H14O3 BMCMOTVWVYIGFM-GJMOJQLCSA-N O[C@@H]1CC[C@@]2([C@H](C1)OCC2)O InChI=1S/C8H14O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h6-7,9-10H,1-5H2/t6-,7+,8-/m1/s1 (3aR,6R,7aS)-3,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3a,6-diol 158.09 11744892 BXGC0034882 beta-D-Glucosylisoeugenol C16H22O7 KEOQVSSHVYLFJO-BSULOXNCSA-N C/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3-7,12-20H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxane-3,4,5-triol 326.14 14189874 BXGC0034883 n.a C17H24O5 BMTHJJMWAGGHQC-AAEUAGOBSA-N COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC[C@@H](CCC2)O InChI=1S/C17H24O5/c1-11-5-3-7-13(18)8-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13-/m0/s1 308.16 134142479 CHEMBL3916007 BXGC0034884 n.a C20H28O3 KJUPGEKTXQYTSU-MMLWSDKNSA-N O=C1C=C([C@H](O1)O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H28O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7-8,12,15-16,18,22H,1,5-6,9-11H2,2-4H3/b8-7+/t15-,16-,18-,20+/m0/s1 (2S)-3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one 316.2 92466427 BXGC0034885 n.a C28H40O18 UBJZMZSYAYPPPD-SJLLZFDRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]2COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H40O18/c1-40-15-6-12(2-4-13(15)32)3-5-19(34)41-10-18-25(44-27-24(38)23(37)21(35)16(8-29)43-27)14(33)7-20(42-18)46-28(11-31)26(39)22(36)17(9-30)45-28/h2-6,14,16-18,20-27,29-33,35-39H,7-11H2,1H3/b5-3+/t14-,16-,17-,18-,20-,21-,22-,23+,24-,25+,26+ 664.22 BXGC0034886 2-Hydroxy-3-Methoxybenzaldehyde C8H8O3 JJVNINGBHGBWJH-UHFFFAOYSA-N COc1cccc(c1O)C=O InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3 2-hydroxy-3-methoxybenzaldehyde 152.05 8991 111024 CHEMBL13859 BXGC0034887 n.a C22H35NO XGTRFWNUPBJUPH-OUONLLPTSA-N CN[C@@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC=C2[C@@H](O)C)C)C1)C InChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22+/m0/s1 329.27 BXGC0034888 Alismoxide C15H26O2 IWQURBSTAIRNAE-BARDWOONSA-N CC(C1=C[C@H]2[C@H]([C@](CC1)(C)O)CC[C@]2(C)O)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m1/s1 (1S,3aR,4R,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol 238.19 10988340 CHEMBL2386511 BXGC0034889 Regholarrhenine D C23H38N2O IJXJZTJHUIMUND-ALCLCTQTSA-N CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)O)C)C1)C)C InChI=1S/C23H38N2O/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)26/h5,15,17-21,26H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1 358.3 101529337 BXGC0034890 n.a C20H26O4 RXSCXEUVYFNQRS-RVBPXUEISA-N C/C=C(\C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@H]1C=C1OC(=O)C(=C1C2)C)C)C)/C InChI=1S/C20H26O4/c1-6-11(2)18(21)23-16-8-7-12(3)20(5)10-14-13(4)19(22)24-17(14)9-15(16)20/h6,9,12,15-16H,7-8,10H2,1-5H3/b11-6-/t12-,15-,16+,20+/m0/s1 330.18 BXGC0034891 Rel-(7R,8R,7'r,8'r)-3',4'-Methylenedioxy-3,4,5,5'-Tetramethoxy-7,7'-Epoxylignan C23H28O7 RKSBJQZDPAGEQW-QNLIWRIUSA-N COc1cc(cc(c1OC)OC)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20-,21-/m1/s1 6-[(2R,3R,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole 416.18 11080226 50353030 CHEMBL1821993 BXGC0034892 .beta.-alaskene C15H24 HMKLOOMRRZKSNM-HIFRSBDPSA-N CC1=CC[C@]2(CC1)[C@H](C)CCC2=C(C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13H,5-6,8-10H2,1-4H3/t13-,15+/m1/s1 (1R,5R)-1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-8-ene 204.19 6428281 BXGC0034893 Quercetagetin 3,3'-dimethyl ether C17H14O8 ZEECPORNNVVCTB-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)O InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-17(24-2)15(22)12-11(25-16)6-9(19)13(20)14(12)21/h3-6,18-21H,1-2H3 5,6,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one 346.07 13873661 BXGC0034894 Oleic Acid C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- (Z)-octadec-9-enoic acid 282.26 445639 OLA 50150484 CHEMBL8659 BXGC0034895 aristoloside C23H21NO13 GMKHAVDYTAXBIY-BSTKLLGTSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)c2c4OCOc4cc(c2c(c3)N(=O)=O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H21NO13/c1-33-13-3-8(36-23-20(28)19(27)18(26)15(6-25)37-23)2-10-9(13)4-12(24(31)32)16-11(22(29)30)5-14-21(17(10)16)35-7-34-14/h2-5,15,18-20,23,25-28H,6-7H2,1H3,(H,29,30)/t15-,18-,19+,20-,23-/m1/s1 8-methoxy-6-nitro-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 519.1 128576 BXGC0034896 n.a C20H30Br2O3 JHJKMBYLQWELLH-OKFNGGDSSA-N Br[C@@H]1CC[C@@](CC1(C)C)(O)C[C@H]1CC[C@]23[C@H]1[C@](C)(CC[C@H]2Br)OC3=O InChI=1S/C20H30Br2O3/c1-17(2)11-19(24,8-6-13(17)21)10-12-4-9-20-14(22)5-7-18(3,15(12)20)25-16(20)23/h12-15,24H,4-11H2,1-3H3/t12-,13-,14-,15-,18+,19-,20-/m1/s1 476.06 46703590 BXGC0034897 5,7,3',5'-Tetrahydroxyflavanone-7-O-Beta-D-Glucopyranoside C21H20O11 RQLZFMNYGLUKEJ-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-11-4-12(25)17-13(26)6-14(31-15(17)5-11)8-1-9(23)3-10(24)2-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 2-(3,5-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 52949179 CHEMBL1271981 BXGC0034898 3-(Acetylmethyl)-beta-pinene C13H20O ZJKXUGPLOAFMNP-UHFFFAOYSA-N CC(=O)CC1CC2CC(C1=C)C2(C)C InChI=1S/C13H20O/c1-8(14)5-10-6-11-7-12(9(10)2)13(11,3)4/h10-12H,2,5-7H2,1,3-4H3 1-(6,6-dimethyl-4-methylidene-3-bicyclo[3.1.1]heptanyl)propan-2-one 192.15 539536 BXGC0034899 n.a C48H78O21 OGEXWGWHHCRIDL-HXPVAAFCSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)C[C@H](O)[C@@H]5[C@@]6(C)C[C@@H]([C@H]([C@@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1OO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H78O21/c1-20-28(53)30(55)34(59)41(64-20)69-68-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)33(58)40(66-26)67-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,4 990.5 BXGC0034900 n.a C19H28N4O8S2 UPIXOIGOUJHLPG-AGNJHWRGSA-N OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC([C@@H](C(=O)O)N)(C)C)CCC[C@@H](C(=O)O)N InChI=1S/C19H28N4O8S2/c1-19(2,13(21)18(30)31)33-7-8-6-32-15-11(14(25)23(15)12(8)17(28)29)22-10(24)5-3-4-9(20)16(26)27/h9,11,13,15H,3-7,20-21H2,1-2H3,(H,22,24)(H,26,27)(H,28,29)(H,30,31)/t9-,11+,13+,15+/m0/s1 504.13 BXGC0034901 Abrusin C23H24O11 ZVIIYPXWZIMUGT-QSFVIRHWSA-N OCC1O[C@H](C([C@H]([C@H]1O)O)O)c1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C23H24O11/c1-31-22-15(21-19(30)18(29)16(27)13(8-24)34-21)20-14(17(28)23(22)32-2)11(26)7-12(33-20)9-3-5-10(25)6-4-9/h3-7,13,16,18-19,21,24-25,27-30H,8H2,1-2H3/t13?,16-,18-,19?,21-/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-8-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 476.13 44258417 BXGC0034902 fawcettimine C16H25NO2 ZLMYGBDFISIGLH-WALBABNVSA-N C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]42[C@](C1)(O)N(CCC3)CCC4 InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16+/m1/s1 263.19 442475 BXGC0034903 Vitisinol B C35H26O8 LIOBMRCYNQGSIE-KLSCSJJOSA-N O=Cc1ccc(c(c1)[C@H]1c2cc(O)cc3c2[C@H](c2c([C@@H]1c1ccc(cc1)O)c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O)O InChI=1S/C35H26O8/c36-16-17-1-10-27(41)24(11-17)31-25-13-23(40)15-29-33(25)34(35(43-29)19-4-8-21(38)9-5-19)26-12-22(39)14-28(42)32(26)30(31)18-2-6-20(37)7-3-18/h1-16,30-31,34-35,37-42H/t30-,31+,34+,35-/m1/s1 574.16 11353654 CHEMBL443866 BXGC0034904 Atractyloside A C21H36O10 QNBLVYVBWDIWDM-BSLJOXIBSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@]([C@@H]3[C@@H](C2)[C@](C)(O)C(=O)C3)(O)CO)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21+/m1/s1 (3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one 448.23 71307451 BXGC0034905 9L6D9RUX7B C30H50O2 KHRXLABAHCIXIJ-VGMYXFKYSA-N OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)/C InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/b20-8+/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 442.38 134694294 BXGC0034906 5-octadecenoic acid C18H34O2 LKOVPWSSZFDYPG-UHFFFAOYSA-N CCCCCCCCCCCCCCCC=CC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20) octadec-2-enoic acid 282.26 172146 BXGC0034907 n.a C28H36O13 WEKCEGQSIIQPAQ-NXYJZLMMSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20-,22-,23+,24-,25+,26-,28+/m1/s1 580.22 137658617 CHEMBL4100416 BXGC0034908 medicagenic acid C30H46O6 IDGXIXSKISLYAC-WNTKNEGGSA-N O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 502.33 65048 CHEMBL520726 BXGC0034909 chamazulene carboxylic acid C15H16O2 VEHBLYQIKWPOQM-NSHDSACASA-N C[C@@H](c1ccc(c2c(c1)c(C)cc2)C)C(=O)O InChI=1S/C15H16O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h4-8,11H,1-3H3,(H,16,17)/t11-/m0/s1 (2S)-2-(3,8-dimethylazulen-5-yl)propanoic acid 228.12 3083593 CHEMBL497088 BXGC0034910 Choerospondin C21H22O10 KSDSYIXRWHRPMN-SFTVRKLSSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 (2S)-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 434.12 157745 CHEMBL453552 BXGC0034911 bullatacin C37H66O7 MBABCNBNDNGODA-UOCXRWNNSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 9960731 CHEMBL65635 BXGC0034912 n.a C22H42O2 JIGCTXHIECXYRJ-REYVGQHQSA-N C[C@H](CCC/C(=C/COC(=O)C)/C)CCC[C@H](CCCC(C)C)C InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m0/s1 [(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl] acetate 338.32 BXGC0034913 Siphonol B C38H44O12 XYELSYGEQPFQMP-OFUWLHILSA-N OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C([C@@H]1C[C@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)C[C@](C1=O)(C)C=C)O)O)(C)C)OC(=O)C InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(42)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(47-21(2)40)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/ [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 11017910 BXGC0034914 1,1'-Binaphthalene-4,4',5,5'-tetrol C20H14O4 GNXOYKGSVQTWOE-UHFFFAOYSA-N Oc1ccc(c2c1c(O)ccc2)c1ccc(c2c1cccc2O)O InChI=1S/C20H14O4/c21-15-5-1-3-13-11(7-9-17(23)19(13)15)12-8-10-18(24)20-14(12)4-2-6-16(20)22/h1-10,21-24H 4-(4,5-dihydroxynaphthalen-1-yl)naphthalene-1,8-diol 318.09 10087226 CHEMBL497261 BXGC0034915 Leopersin C C20H32O5 SDWMGUVLMJYDMR-PPOCFTBCSA-N O[C@H]1OC[C@]2(C1)CC[C@@]1(O2)[C@H](C)[C@@H](O)C(=O)[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H32O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12-14,16,21-22H,5-11H2,1-4H3/t12-,13+,14-,16+,18+,19-,20-/m1/s1 352.22 10521953 BXGC0034916 Wangzaozin A C20H30O4 BAXVJERFBZODKZ-KYCDYYFSSA-N C=C1[C@@H]2CCC3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)O InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12?,13+,14-,15+,17+,19-,20-/m0/s1 334.21 70691853 CHEMBL2021467 BXGC0034917 trans-beta-Santalol C15H24O OJYKYCDSGQGTRJ-BFONTGBQSA-N OC/C(=C/CC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14+,15+/m1/s1 (E)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol 220.18 6450269 BXGC0034918 JATAMANIN B C10H12O4 BGWXCNUGXLABMC-GKVHRYEBSA-N O=C1O[C@H]2O[C@]3([C@@H]1[C@@H](C2=C)C[C@@H]3O)C InChI=1S/C10H12O4/c1-4-5-3-6(11)10(2)7(5)8(12)13-9(4)14-10/h5-7,9,11H,1,3H2,2H3/t5-,6+,7-,9+,10-/m1/s1 196.07 46886736 CHEMBL1096295 BXGC0034919 Terpecurcumin T C36H44O6 BXQXTGUAUXHPMU-CIVNRLPSSA-N COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)cc(c1O)C1C=C(C)CCC1C(CCC=C(C)C)C InChI=1S/C36H44O6/c1-23(2)8-7-9-25(4)30-16-10-24(3)18-31(30)32-19-27(21-35(42-6)36(32)40)12-15-29(38)22-28(37)14-11-26-13-17-33(39)34(20-26)41-5/h8,11-15,17-22,25,30-31,38-40H,7,9-10,16H2,1-6H3/b14-11+,15-12+,29-22- (1E,4Z,6E)-5-hydroxy-7-[4-hydroxy-3-methoxy-5-[3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one 572.31 102230696 BXGC0034920 Entadamide A glucoside C12H21NO7S FISKBHZVUFLWDZ-IYYAVIMFSA-N CS/C=C/C(=NCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C12H21NO7S/c1-21-5-2-8(15)13-3-4-19-12-11(18)10(17)9(16)7(6-14)20-12/h2,5,7,9-12,14,16-18H,3-4,6H2,1H3,(H,13,15)/b5-2+/t7-,9-,10+,11-,12-/m1/s1 (E)-3-methylsulfanyl-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide 323.1 101616680 BXGC0034921 n.a C42H66O20 JIUZSBAXPZBGBT-QWBKJVHKSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)OC[C@H](CCC[C@H](CCOC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O20/c1-18(9-11-55-36(52)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41)6-5-7-19(2)15-56-37(53)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40/h16-22,25-35,38-41,43-51,54H,5-15H2,1-4H 890.41 BXGC0034922 Bonanniol A C25H28O6 WCWOWFQELCQQCI-AUSBBASTSA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(cc1)O)O)/CCC=C(C)C InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,24-28,30H,4,6,12H2,1-3H3/b15-7+/t24-,25+/m0/s1 (2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 424.19 21721861 CHEMBL220418 BXGC0034923 Fabiatrin C21H26O13 AHBJPGDMGKOLJC-OJHUANBKSA-N COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H26O13/c1-29-11-4-8-2-3-14(23)32-10(8)5-12(11)33-21-19(28)17(26)16(25)13(34-21)7-31-20-18(27)15(24)9(22)6-30-20/h2-5,9,13,15-22,24-28H,6-7H2,1H3/t9-,13-,15+,16-,17+,18-,19-,20+,21-/m1/s1 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one 486.14 10994544 BXGC0034924 esculeoside A C58H95NO29 VSQBWNYALURFOT-VAAHUVDQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@@H](C)[C@@]3(O2)NC[C@H](C[C@@H]3OC(=O)C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([ InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49( 1269.6 52942032 CHEMBL1269162 BXGC0034925 n.a C21H22N2O4 LMDFIBIKBBICGI-LCMPSIMXSA-N CC[C@H]1CN2CCc3c([C@@H]2[C@H](C1=C(C(=O)O)C=O)C=O)[nH]c1c3cccc1 InChI=1S/C21H22N2O4/c1-2-12-9-23-8-7-14-13-5-3-4-6-17(13)22-19(14)20(23)15(10-24)18(12)16(11-25)21(26)27/h3-6,10-12,15,20,22H,2,7-9H2,1H3,(H,26,27)/t12-,15-,20-/m0/s1 366.16 BXGC0034926 yucalexin B-22 C20H30O3 ISQMANNAFDGSCG-RVKTVQESSA-N O[C@H]1C[C@@]2(C)[C@@H]3CC(=O)[C@]4(C[C@]3(CC[C@@H]2C([C@@H]1O)(C)C)C=C4)C InChI=1S/C20H30O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,12-14,16,21,23H,5-6,9-11H2,1-4H3/t12-,13+,14-,16+,18+,19+,20-/m0/s1 318.22 44448252 CHEMBL256916 BXGC0034927 7-Trimethylkaempferol C18H16O6 WSQWAMGRHJQANC-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1OC)O InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one 328.09 5468749 CHEMBL77686 BXGC0034928 n.a C21H22O4 WBDNTJSRHDSPSR-GHXNOFRVSA-N COc1c(/C=C\C(=O)c2ccc(cc2)O)ccc(c1CC=C(C)C)O InChI=1S/C21H22O4/c1-14(2)4-11-18-20(24)13-8-16(21(18)25-3)7-12-19(23)15-5-9-17(22)10-6-15/h4-10,12-13,22,24H,11H2,1-3H3/b12-7- 338.15 BXGC0034929 n.a C13H8N2O3 FTPQQTMOIZXREL-UHFFFAOYSA-N OC(=O)c1ccc(c2c1nc1ccccc1n2)O InChI=1S/C13H8N2O3/c16-10-6-5-7(13(17)18)11-12(10)15-9-4-2-1-3-8(9)14-11/h1-6,16H,(H,17,18) 240.05 136933101 BXGC0034930 (3aR)-3-Methylene-5,8-dimethyl-5beta,8beta-dihydroxy-3aalpha,4,4aalpha,5,6,8,9,9abeta-octahydroazuleno[6,5-b]furan-2(3H)-one C15H20O4 SKXYOUKPVUIPFP-FWTMIXAASA-N O=C1O[C@@H]2[C@@H](C1=C)C[C@@H]1C(=CC[C@]1(C)O)[C@@](C2)(C)O InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12+,14+,15+/m1/s1 (3aS,5S,8S,8aR,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,7,8a,9,9a-hexahydroazuleno[6,5-b]furan-2-one 264.14 10890725 CHEMBL1644103 BXGC0034931 (3R,5S)-1,7-Di(4-Hydroxy-3-Methoxyphenyl)-3,5-Heptanediol C21H28O6 OELMAFBLFOKZJD-CALCHBBNSA-N COc1cc(CC[C@H](C[C@H](CCc2ccc(c(c2)OC)O)O)O)ccc1O InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3/t16-,17+ (3R,5S)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol 376.19 13888133 CHEMBL463199 BXGC0034932 dodecan-3-ylbenzene C18H30 PGVOXXHNGYYHHB-UHFFFAOYSA-N CCCCCCCCCC(c1ccccc1)CC InChI=1S/C18H30/c1-3-5-6-7-8-9-11-14-17(4-2)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3 dodecan-3-ylbenzene 246.23 16979 BXGC0034933 CYCONATSUDAMINE A C36H53N7O9 DROIPXHPSJWVHD-AQRCPPRCSA-N OC[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C([C@@H](N=C([C@@H](N=C(CN=C1O)O)Cc1ccc(cc1)O)O)CC(C)C)O InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)40-26(16-21(3)4)35(51)43-14-6-8-29(43)36(52)42-13-5-7-28(42)34(50)41-27(19-44)31(47)37-18-30(46)38-25(33(49)39-24)17-22-9-11-23(45)12-10-22/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40 727.39 24180446 CHEMBL248620 BXGC0034934 n.a C18H25NO5 HKODIGSRFALUTA-WJCKYZGASA-N C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15+,18-/m1/s1 335.17 BXGC0034935 dechloroacutumidine C18H23NO6 MFKKBSSDRFHMPA-BZZMCLGOSA-N COC1=CC(=O)[C@@]2([C@@H]1O)CC[C@@]13[C@@]2(CCN1)CC(=O)C(=C3OC)OC InChI=1S/C18H23NO6/c1-23-11-8-12(21)17(14(11)22)4-5-18-15(25-3)13(24-2)10(20)9-16(17,18)6-7-19-18/h8,14,19,22H,4-7,9H2,1-3H3/t14-,16+,17-,18-/m1/s1 349.15 636816 BXGC0034936 3',6'-di-O-feruloylsucrose C32H38O17 ZPIDHNQIWCJXAS-SOUWYMHNSA-N OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-27(40)30(47-25(38)10-6-17-4-8-19(36)21(12-17)44-2)32(15-34,48-23)49-31-29(42)28(41)26(39)22(13-33)46-31/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3/b9-5+,10-6+/t22-,23-,26-,27-,28+,29-,30+ [(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 694.21 16745274 CHEMBL2151691 BXGC0034937 cassigarol E C28H22O8 PKWWKWRCCYGTHQ-DPBCGFEQSA-N Oc1cc(/C=C/c2ccc3c(c2)O[C@@H]([C@H](O3)c2cc(O)cc(c2)O)c2ccc(c(c2)O)O)cc(c1)O InChI=1S/C28H22O8/c29-19-7-16(8-20(30)13-19)2-1-15-3-6-25-26(9-15)36-27(17-4-5-23(33)24(34)12-17)28(35-25)18-10-21(31)14-22(32)11-18/h1-14,27-34H/b2-1+/t27-,28-/m1/s1 4-[(2R,3R)-2-(3,5-dihydroxyphenyl)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol 486.13 5315729 CHEMBL593139 BXGC0034938 n.a C43H64O16 JENBECQUKVEUTQ-ILVQQCHOSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H64O16/c1-38(2)22-9-12-43(7)32(21(44)17-19-20-18-40(4,37(53)54)14-13-39(20,3)15-16-42(19,43)6)41(22,5)11-10-23(38)56-36-31(27(48)26(47)29(57-36)33(50)51)59-35-28(49)24(45)25(46)30(58-35)34(52)55-8/h17,20,22-32,35-36,45-49H,9-16,18H2,1-8H3,(H,5 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyo 836.42 46226470 CHEMBL594736 BXGC0034939 Miltionone II C19H20O4 GOHTUFYOOORZGT-VIFPVBQESA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2cc(c2c1CCCC2(C)C)O InChI=1S/C19H20O4/c1-9-8-23-18-11-7-12(20)15-10(5-4-6-19(15,2)3)14(11)17(22)16(21)13(9)18/h7,9,20H,4-6,8H2,1-3H3/t9-/m0/s1 (1R)-5-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 312.14 5319836 BXGC0034940 2-(4-Methoxyphenyl)-4-oxo-5-hydroxy-4H-1-benzopyran-7-yl 2-O-(2-O-(beta-D-glucopyranosyl)-3-O-acetyl-beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C42H54O25 MJJUTRXPHCMPMJ-WARTZDEOSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O)O)O InChI=1S/C42H54O25/c1-14-27(48)31(52)34(55)39(59-14)58-13-25-29(50)33(54)37(41(65-25)61-18-8-19(46)26-20(47)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16)66-42-38(36(60-15(2)45)30(51)24(12-44)64-42)67-40-35(56)32(53)28(49)23(11-43)63-40/h4-10,14,23-25,27-44,4 [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-( 958.3 71720748 CHEMBL2336741 BXGC0034941 Combretastatin A4 C18H20O5 HVXBOLULGPECHP-WAYWQWQTSA-N COc1cc(/C=C\c2ccc(c(c2)O)OC)cc(c1OC)OC InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- 2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol 316.13 5351344 7BA 50005480 CHEMBL67 BXGC0034942 n.a C29H36O2 ISSPUSZYYOWQJE-PVUWTYBXSA-N CC1(C)/C=C/C[C@]2(C)Oc3ccccc3C[C@H]2CC[C@]2([C@H](C1)Cc1ccccc1O2)C InChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3/b15-9+/t23-,24+,28+,29+/m1/s1 416.27 BXGC0034943 (+)-CHAMAEJASMENIN C C33H28O10 RCENZFSDCKZBLJ-IKFSTVPESA-N COc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)OC)c1ccc(cc1)OC)O InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32-,33-/m0/s1 (2R,3R)-5,7-dihydroxy-3-[(2R,3R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 584.17 15508164 CHEMBL2375493 BXGC0034944 2-O-(3,4-Dihydroxybenzoyl)-2,4,6-Trihydroxyphenylacetic Acid C15H12O8 YTJJRAWFHJBAMT-UHFFFAOYSA-N OC(=O)Cc1c(cc(cc1O)O)OC(=O)c1ccc(c(c1)O)O InChI=1S/C15H12O8/c16-8-4-11(18)9(6-14(20)21)13(5-8)23-15(22)7-1-2-10(17)12(19)3-7/h1-5,16-19H,6H2,(H,20,21) 2-[2-(3,4-dihydroxybenzoyl)oxy-4,6-dihydroxyphenyl]acetic acid 320.05 44583925 CHEMBL521876 BXGC0034945 3alpha-[(E)-3-(4-Hydroxyphenyl)acryloyloxy]-14,15-didehydrotaraxerane C39H56O3 FZPSABBXYRSWMG-UHHDTAQUSA-N O=C(O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H56O3/c1-34(2)23-24-36(5)19-15-29-38(7)20-16-28-35(3,4)32(42-33(41)14-11-26-9-12-27(40)13-10-26)18-22-37(28,6)30(38)17-21-39(29,8)31(36)25-34/h9-15,28,30-32,40H,16-25H2,1-8H3/b14-11+/t28-,30+,31+,32+,36-,37-,38-,39+/m0/s1 [(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 572.42 11387568 CHEMBL499018 BXGC0034946 n.a C21H32O8 FTCASOKOHIRYPL-LCQUXIAOSA-N OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C(=C2C)[C@H]2OC(=O)[C@H]([C@@H]2CC3)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-9-11-4-6-21(3)7-5-12(10(2)14(21)18(11)29-19(9)26)27-20-17(25)16(24)15(23)13(8-22)28-20/h9,11-13,15-18,20,22-25H,4-8H2,1-3H3/t9-,11-,12-,13+,15+,16-,17+,18-,20-,21-/m0/s1 412.21 BXGC0034947 cowaxanthone C24H26O6 VEGUCVDYIMCIAZ-RIYZIHGNSA-N COc1cc2c(cc1O)oc1c(c2=O)c(O)c(c(c1)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C24H26O6/c1-13(2)6-5-7-14(3)8-9-15-17(25)11-21-22(23(15)27)24(28)16-10-20(29-4)18(26)12-19(16)30-21/h6,8,10-12,25-27H,5,7,9H2,1-4H3/b14-8+ 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one 410.17 10386850 CHEMBL517161 BXGC0034948 allyl phenoxyacetate C11H12O3 VUFZVGQUAVDKMC-UHFFFAOYSA-N C=CCOC(=O)COc1ccccc1 InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2 prop-2-enyl 2-phenoxyacetate 192.08 24117 BXGC0034949 n.a C29H47NO3 ZVYUDNWAHWVPPN-UQNSYSFMSA-N C[C@H]1CC[C@H](NC1)[C@H]([C@H]1[C@H](OC(=O)C)C[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H47NO3/c1-17-6-9-25(30-16-17)18(2)27-26(33-19(3)31)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h7,17-18,21-27,30,32H,6,8-16H2,1-5H3/t17-,18+,21-,22-,23-,24-,25-,26+,27-,28-,29-/m0/s1 457.36 BXGC0034950 Isokhusinodiol C15H26O2 NFSPTLKYFUJAOU-YTFOTSKYSA-N CC1=C[C@@H]2[C@@H]([C@H](C1)O)[C@@](C)(O)CC[C@H]2C(C)C InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)14-12(11)7-10(3)8-13(14)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1 (1S,4aR,5S,8S,8aS)-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1,8-diol 238.19 11085852 BXGC0034951 2,2'-dihydroxy-3,3',4,4',7,7'-hexamethoxy-9,9',10,10'-tetrahydro-1,1'-biphenanthrene C34H34O8 DHZIKJUILFCXKY-UHFFFAOYSA-N COc1c(O)c(c2c(O)c(OC)c(c3c2CCc2c3ccc(c2)OC)OC)c2c(c1OC)c1ccc(cc1CC2)OC InChI=1S/C34H34O8/c1-37-19-9-13-21-17(15-19)7-11-23-25(21)31(39-3)33(41-5)29(35)27(23)28-24-12-8-18-16-20(38-2)10-14-22(18)26(24)32(40-4)34(42-6)30(28)36/h9-10,13-16,35-36H,7-8,11-12H2,1-6H3 1-(2-hydroxy-3,4,7-trimethoxy-9,10-dihydrophenanthren-1-yl)-3,4,7-trimethoxy-9,10-dihydrophenanthren-2-ol 570.23 24762427 CHEMBL253764 BXGC0034952 Quercetin-3,4'-Di-O-Glucoside C27H30O17 RPVIQWDFJPYNJM-KBGHMCAJSA-N OC[C@H]1OC(Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26?,27?/m1/s1 5,7-dihydroxy-2-[3-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 626.15 11215769 CHEMBL3344315 BXGC0034953 n.a C28H40O18 OQTJNHGLZCWZCL-SJLLZFDRSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@@H]1C[C@@H](O)[C@@H]([C@H](O1)CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H40O18/c1-40-15-6-12(2-4-13(15)33)3-5-19(35)43-26-22(37)17(9-30)45-28(26,11-32)46-20-7-14(34)25(18(10-31)41-20)44-27-24(39)23(38)21(36)16(8-29)42-27/h2-6,14,16-18,20-27,29-34,36-39H,7-11H2,1H3/b5-3+/t14-,16-,17-,18-,20-,21-,22-,23+,24-,25+,26+ 664.22 BXGC0034954 Engeletin C21H24O9 SQJLTDFIOMWZDE-LPKHTLNGSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H24O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-7,9,16-27H,8H2,1H3/t9-,16+,17-,18+,19+,20+,21-/m0/s1 (2S,3R,4R,5R,6S)-2-[[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol 420.14 44584103 CHEMBL517484 BXGC0034955 alpha-Costic acid C15H22O2 UTXMCYDEIZPGME-VNHYZAJKSA-N CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/t12-,13+,15-/m1/s1 2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid 234.16 168796 BXGC0034956 (E)-1-(2,4-Dihydroxyphenyl)-3-(4-Methoxyphenyl)Prop-2-En-1-One C16H14O4 ADRQFDIWPRFKSP-RUDMXATFSA-N COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-9-15(18)14-8-5-12(17)10-16(14)19/h2-10,17,19H,1H3/b9-4+ (E)-1-(2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one 270.09 5711223 50213034 CHEMBL182653 BXGC0034957 Acerogenin K C19H22O3 OUMFOFAOVINTGW-UHFFFAOYSA-N OC1CCCCc2ccc(c(c3cc(CC1)ccc3O)c2)O InChI=1S/C19H22O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h6-7,9-12,15,20-22H,1-5,8H2 298.16 9994854 CHEMBL462921 BXGC0034958 n.a C26H44N2O2 FKTUIAROLJADNJ-ZDRQUAPQSA-N O[C@H]1C[C@]2(O)[C@H](C)[C@H](CC[C@@]2([C@H]2[C@@H]1[C@@]1(C)CCC3=C(N(C[C@]13CC2)C)C)C)N(C)C InChI=1S/C26H44N2O2/c1-16-20(27(5)6)10-12-23(3)19-9-13-25-15-28(7)17(2)18(25)8-11-24(25,4)22(19)21(29)14-26(16,23)30/h16,19-22,29-30H,8-15H2,1-7H3/t16-,19-,20+,21+,22+,23-,24-,25+,26+/m1/s1 416.34 BXGC0034959 Isodelphinine C33H45NO9 MYVIYJCHYUIXLX-NNASVCRSSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@H]([C@@H]1O)OC)OC(=O)C)OC InChI=1S/C33H45NO9/c1-17(35)43-33-22-20(14-19(25(40-5)29(33)36)24(22)42-30(37)18-10-8-7-9-11-18)32-21(39-4)12-13-31(16-38-3)15-34(2)28(32)23(33)26(41-6)27(31)32/h7-11,19-29,36H,12-16H2,1-6H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28+,29-,31-,32-,33+/m0/s1 599.31 102146471 BXGC0034960 diuvaretin C30H28O6 KDEMELRYKGOXDL-UHFFFAOYSA-N COc1c(C(=O)CCc2ccccc2)c(O)c(c(c1Cc1ccccc1O)O)Cc1ccccc1O InChI=1S/C30H28O6/c1-36-30-23(18-21-12-6-8-14-25(21)32)28(34)22(17-20-11-5-7-13-24(20)31)29(35)27(30)26(33)16-15-19-9-3-2-4-10-19/h2-14,31-32,34-35H,15-18H2,1H3 1-[2,4-dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one 484.19 3085222 CHEMBL464771 BXGC0034961 Norboldine C18H19NO4 KYVJVURXKAZJRK-LBPRGKRZSA-N COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1 InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1 (6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol 313.13 22179 50292446 CHEMBL487388 BXGC0034962 n.a C27H28O10 BHZYGNYHCAQMLT-VGSWGCGISA-N OC[C@@H](Oc1ccccc1OC)COc1c(OC)cc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C27H28O10/c1-32-20-6-4-5-7-21(20)36-17(13-28)14-35-27-24(33-2)8-15(9-25(27)34-3)22-12-19(31)26-18(30)10-16(29)11-23(26)37-22/h4-11,17,22,28-30H,12-14H2,1-3H3/t17-,22+/m1/s1 512.17 BXGC0034963 n.a C15H26O3 PIYWHRNORFKMHX-JTGSROGXSA-N C[C@H]1CC[C@]2(O[C@]1(C)[C@@H](O)[C@H]1[C@H]2CC[C@]1(C)O)C InChI=1S/C15H26O3/c1-9-5-8-14(3)10-6-7-13(2,17)11(10)12(16)15(9,4)18-14/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12-,13-,14+,15-/m0/s1 254.19 BXGC0034964 n.a C28H36O10 PLLFBEMGGFOMJL-QEWPIGGMSA-N CC(=O)O[C@H]1[C@H]2C(=C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)[C@H](C[C@@H]2OC(=O)C)OC(=O)C)C InChI=1S/C28H36O10/c1-13-18-9-10-34-20(18)11-19-23(13)24(37-16(4)31)25(38-17(5)32)28(33)26(6,7)21(35-14(2)29)12-22(27(19,28)8)36-15(3)30/h9-10,19,21-25,33H,1,11-12H2,2-8H3/t19-,21-,22-,23-,24-,25-,27-,28+/m0/s1 532.23 BXGC0034965 sinpeinine A C27H43NO2 MWBJDDYEYGDWCZ-HGCWAZHVSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2C1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@H]1C)C InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18-,19?,20+,21-,22+,23-,24+,25-,27+/m0/s1 413.33 126149 BXGC0034966 n.a C30H24O6 JVMPQOAIHCWRMJ-KMKVIZFGSA-N Oc1ccc(c(c1)O)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@H]([C@H]1c1ccccc1)C(=O)c1ccc(cc1O)O InChI=1S/C30H24O6/c31-19-11-13-21(23(33)15-19)29(35)27-25(17-7-3-1-4-8-17)28(26(27)18-9-5-2-6-10-18)30(36)22-14-12-20(32)16-24(22)34/h1-16,25-28,31-34H/t25-,26+,27-,28+ 480.16 CHEMBL4166881 BXGC0034967 Eryvarin Q C25H26O5 GBTONDTVKHYEIR-UHFFFAOYSA-N O=Cc1c(oc2c1ccc(c2CC=C(C)C)O)c1cc(CC=C(C)C)c(cc1O)O InChI=1S/C25H26O5/c1-14(2)5-7-16-11-19(23(29)12-22(16)28)25-20(13-26)17-9-10-21(27)18(24(17)30-25)8-6-15(3)4/h5-6,9-13,27-29H,7-8H2,1-4H3 2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde 406.18 10024310 CHEMBL1094628 BXGC0034968 Dienestrol C18H18O2 NFDFQCUYFHCNBW-SCGPFSFSSA-N C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+ 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol 266.13 667476 DB00890 40491 CHEMBL1018 BXGC0034969 Paeonoside C15H20O8 AVIUTYMRHHBXPB-AIEDFZFUSA-N OC[C@@H]1O[C@@H](Oc2cc(OC)ccc2C(=O)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12+,13-,14-,15+/m0/s1 1-[4-methoxy-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 328.12 53384347 BXGC0034970 Cistanoside D C31H40O15 RLGRBYHBNWLGER-NDWMXOAQSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-19(34)21(13-17)41-3)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)20(12-16)40-2/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24+,25+,26+,27+,28+,29+,30+,31-/ [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 652.24 11972315 BXGC0034971 2-Methyl-1-phenyl-2-propen-1-ol C10H12O ZGYBYYJGIKPBFD-UHFFFAOYSA-N OC(c1ccccc1)C(=C)C InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-7,10-11H,1H2,2H3 2-methyl-1-phenylprop-2-en-1-ol 148.09 138211 BXGC0034972 wilforlide A C30H46O3 HHQJBWYXBWOFJY-XVBADSIPSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2C1(C)CC[C@@]1(C2CC2(C)C[C@@H]1OC2=O)C)C)C InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19?,20?,21-,22+,23+,26?,27-,28+,29?,30-/m1/s1 454.34 122130063 BXGC0034973 Disaminyl ether C26H26O9 IQECZXIWZWURLO-WGPINCKBSA-N C1Oc2c(O1)cc(cc2)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C26H26O9/c1-3-19-21(33-11-31-19)5-13(1)23-15-7-29-25(17(15)9-27-23)35-26-18-10-28-24(16(18)8-30-26)14-2-4-20-22(6-14)34-12-32-20/h1-6,15-18,23-26H,7-12H2/t15-,16-,17-,18-,23+,24+,25+,26+/m0/s1 5-[(3S,3aR,6R,6aR)-6-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole 482.16 67805702 BXGC0034974 n.a C15H22O5 MWDNWQAVYQDZQI-WXOFPVIGSA-N O[C@H]1OC(=O)C2=C1[C@@H](O)[C@@H]1CC(C[C@@H]1[C@@](C2)(C)O)(C)C InChI=1S/C15H22O5/c1-14(2)4-7-9(6-14)15(3,19)5-8-10(11(7)16)13(18)20-12(8)17/h7,9,11,13,16,18-19H,4-6H2,1-3H3/t7-,9+,11+,13+,15+/m1/s1 (1S,5S,5aS,8aR,9S)-1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 282.15 BXGC0034975 11alpha-Hydroxypurimlagenin A C30H50O4 GYVFIYVFWBINEN-SSCWMUSKSA-N OC[C@@]12CCC(C[C@H]2C2=C[C@H]([C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)O)(C)C InChI=1S/C30H50O4/c1-25(2)12-13-30(17-31)19(15-25)18-14-20(32)24-27(5)10-9-22(33)26(3,4)21(27)8-11-28(24,6)29(18,7)16-23(30)34/h14,19-24,31-34H,8-13,15-17H2,1-7H3/t19-,20+,21-,22-,23+,24+,27-,28+,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,14-triol 474.37 101426135 BXGC0034976 Lycopose C36H62O31 YMKYJQIVVYKNIO-GGEMGBDXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OC1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C36H62O31/c37-1-8-14(44)16(46)21(51)31(57-8)62-26-10(3-39)58-32(22(52)17(26)47)63-27-11(4-40)59-33(23(53)18(27)48)64-28-12(5-41)60-34(24(54)19(28)49)65-29-13(6-42)61-35(25(55)20(29)50)67-36(7-43)30(56)15(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-, (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4, 990.33 11972400 BXGC0034977 polyethylene glycol monostearate C20H40O3 RFVNOJDQRGSOEL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCCO InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3 2-hydroxyethyl octadecanoate 328.3 24762 CHEMBL2355383 BXGC0034978 n.a C54H92O24 WDHMPFPQXQYRHS-HQGVNRNNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H] InChI=1S/C54H92O24/c1-22(2)10-9-13-54(8,78-48-43(70)39(66)36(63)29(75-48)21-71-46-41(68)37(64)33(60)26(18-55)72-46)23-11-14-53(7)32(23)24(58)16-31-51(5)17-25(59)45(50(3,4)30(51)12-15-52(31,53)6)77-49-44(40(67)35(62)28(20-57)74-49)76-47-42(69)38(65)34(61)2 1124.6 BXGC0034979 9-Acetoxyfukinanolide C17H24O4 ZZZDGYZKGIPSPD-OHGMZSHCSA-N CC(=O)O[C@@H]1[C@H]2CCC[C@@H]([C@]2(C[C@]21C(=O)OCC2=C)C)C InChI=1S/C17H24O4/c1-10-6-5-7-13-14(21-12(3)18)17(9-16(10,13)4)11(2)8-20-15(17)19/h10,13-14H,2,5-9H2,1,3-4H3/t10-,13+,14+,16+,17-/m0/s1 [(1R,2S,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] acetate 292.17 11033662 BXGC0034980 n.a C15H25NO4 DRVWTOSBCBKXOR-CORIIIEPSA-N CC([C@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15+/m0/s1 283.18 BXGC0034981 OxyphyllaneneA C12H16O2 UCCYFCZZQRJAPO-RYUDHWBXSA-N O=C1CC[C@@]2([C@@H](C1)C(=CC(=O)C2)C)C InChI=1S/C12H16O2/c1-8-5-10(14)7-12(2)4-3-9(13)6-11(8)12/h5,11H,3-4,6-7H2,1-2H3/t11-,12-/m0/s1 (4aS,8aR)-4a,8-dimethyl-3,4,5,8a-tetrahydro-1H-naphthalene-2,6-dione 192.12 122402647 BXGC0034982 Cyclamin C58H94O27 JPEQATLMKATGAQ-JOONIPAFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C) InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)8 1222.6 441916 CHEMBL373379 BXGC0034983 Demethylmedicarpin C15H12O4 ODMIEGVTNZNSLD-WFASDCNBSA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1 (6aR,11aR)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 256.07 162933 50317431 CHEMBL1098413 BXGC0034984 Glyceollin I C20H18O5 YIFYYPKWOQSCRI-AZUAARDMSA-N Oc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1ccc1c2C=CC(O1)(C)C InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 338.12 162807 CHEMBL1774987 BXGC0034985 Dihydro-.beta.-ionene C13H22 KQKAQIOEBKPBEA-UHFFFAOYSA-N C=CCCC1=C(C)CCCC1(C)C InChI=1S/C13H22/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5H,1,6-10H2,2-4H3 2-but-3-enyl-1,3,3-trimethylcyclohexene 178.17 85793089 BXGC0034986 9-epi-Artemisinin C15H22O5 BLUAFEHZUWYNDE-DWIPZSBTSA-N O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+,13-,14-,15-/m1/s1 282.15 821423 CHEMBL2111908 BXGC0034987 Xerophilusin H C22H30O7 UDOQTYDWKGQXFY-SVWZQNKLSA-N CC(=O)OCC1(C)CC[C@H]([C@@]23[C@@H]1[C@H](O)[C@@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15-,16-,18+,19?,20-,21+,22-/m1/s1 406.2 10092741 BXGC0034988 3,4-dihydroxybutanoic acid gamma-lactone C4H6O3 FUDDLSHBRSNCBV-UHFFFAOYSA-N OC1CC(=O)OC1 InChI=1S/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2 4-hydroxyoxolan-2-one 102.03 95652 BXGC0034989 N-Methylmescaline C12H19NO3 OTXANOLOOUNVSR-UHFFFAOYSA-N CNCCc1cc(OC)c(c(c1)OC)OC InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3 N-methyl-2-(3,4,5-trimethoxyphenyl)ethanamine 225.14 138365 CHEMBL100531 BXGC0034990 n.a C38H48O6 CYSGOBSZQASJBE-WOQRFNKWSA-N CC(=CCc1c(OC/C=C(/CCC=C(C)C)\C)cc(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)16-18-42-30-21-29(39)32-33(40)28-19-26-20-31-36(8,9)44-37(35(26)41,17-15-24(5)6)38(28,31)43-34(32)27(30)14-13-23(3)4/h11,13,15-16,19,21,26,31,39H,10,12,14,17-18,20H2,1-9H3/b25-16+/t26-,31+,37+,38-/m1/s1 600.35 25208760 BXGC0034991 n.a C17H14O6 FFCVGPRCQWKWLA-LLVKDONJSA-N CC[C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O)O InChI=1S/C17H14O6/c1-2-11(19)7-3-9-14(12(20)4-7)17(23)15-10(16(9)22)5-8(18)6-13(15)21/h3-6,11,18-21H,2H2,1H3/t11-/m1/s1 314.08 BXGC0034992 Orsellinic Acid C8H8O4 AMKYESDOVDKZKV-UHFFFAOYSA-N Oc1cc(C)c(c(c1)O)C(=O)O InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12) 2,4-dihydroxy-6-methylbenzoic acid 168.04 68072 6X7 50104645 CHEMBL457583 BXGC0034993 Sorgoleone C22H30O4 FGWRUVXUQWGLOX-AFJQJTPPSA-N C=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8- 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione 358.21 6475682 CHEMBL463021 BXGC0034994 n.a C15H20O5 HDFZHINAJYLPGP-XGQRNHIYSA-N O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H](C2)O1)C InChI=1S/C15H20O5/c1-6-10-8(16)5-14(2,18)7-4-9-15(3,20-9)11(7)12(10)19-13(6)17/h7-12,16,18H,1,4-5H2,2-3H3/t7-,8+,9-,10-,11+,12+,14-,15-/m1/s1 280.13 BXGC0034995 (20S)-3beta-[(3-Methyl-2-butenoyl)amino]-20-(dimethylamino)-5alpha-pregnane-2alpha,4beta-diol diacetate C32H52N2O5 ZNAUPUBBDKHYPU-IYGJKPDYSA-N CC(=CC(=N[C@H]1[C@H](OC(=O)C)C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)C InChI=1S/C32H52N2O5/c1-18(2)16-28(37)33-29-27(38-20(4)35)17-32(7)25-14-15-31(6)23(19(3)34(8)9)12-13-24(31)22(25)10-11-26(32)30(29)39-21(5)36/h16,19,22-27,29-30H,10-15,17H2,1-9H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27+,29-,30+,31+,32+/m0/s1 [(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate 544.39 12095949 BXGC0034996 trichorabdal B C22H28O7 BUJZGALXYNSLEB-KZNLHOGRSA-N O=C[C@@H]1[C@@](C)(CCC[C@@]21COC(=O)[C@]13[C@@H]2[C@H](O)C[C@H](C1)C(=C)C3=O)COC(=O)C InChI=1S/C22H28O7/c1-12-14-7-15(25)17-21(11-29-19(27)22(17,8-14)18(12)26)6-4-5-20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3/t14-,15-,16-,17-,20+,21+,22+/m1/s1 404.18 44445777 CHEMBL250882 BXGC0034997 n.a C22H34NO4 ZQVOAFBZANSPGI-OMVFNWBGSA-N CC(=CC[N@+]12CCO[C@@]32[C@@H]2OC(=O)[C@@H]([C@@H]2C(C)C)[C@]2([C@@]3([C@@H](C1)CC2)C)O)C InChI=1S/C22H34NO4/c1-13(2)7-9-23-10-11-26-22(23)18-16(14(3)4)17(19(24)27-18)21(25)8-6-15(12-23)20(21,22)5/h7,14-18,25H,6,8-12H2,1-5H3/q+1/t15-,16+,17-,18-,20+,21-,22+,23+/m1/s1 376.25 BXGC0034998 n.a C19H40 XOJVVFBFDXDTEG-RTBURBONSA-N C[C@H](CCCC(C)C)CCC[C@@H](CCCC(C)C)C InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3/t18-,19-/m1/s1 (6R,10R)-2,6,10,14-tetramethylpentadecane 268.31 76967667 BXGC0034999 Coutaric acid C13H12O8 INYJZRKTYXTZHP-NNPIPJJVSA-N O=C(O[C@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(cc1)O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+/t10-,11-/m1/s1 (2R,3R)-2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid 296.05 57517924 BXGC0035000 Zanthodioline C16H19NO5 GQGXEILPTLCMFO-OCCSQVGLSA-N COc1cccc2c1n(C)c(=O)c1c2OC(C)(C)[C@H]([C@@H]1O)O InChI=1S/C16H19NO5/c1-16(2)14(19)12(18)10-13(22-16)8-6-5-7-9(21-4)11(8)17(3)15(10)20/h5-7,12,14,18-19H,1-4H3/t12-,14+/m1/s1 (3S,4R)-3,4-dihydroxy-7-methoxy-2,2,6-trimethyl-3,4-dihydropyrano[3,2-c]quinolin-5-one 305.13 5315424 CHEMBL2236572 BXGC0035001 n.a C19H18O8 NFSDQICEPLDULQ-QGZVFWFLSA-N COc1cc(ccc1O)C[C@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C19H18O8/c1-26-16-9-12(3-6-14(16)21)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-22H,10H2,1H3,(H,24,25)/t17-/m1/s1 374.1 BXGC0035002 n.a C20H28O4 ZATVCCDJRSRELS-FEHORTKBSA-N O=C1OCC(=C1)CC[C@H]1C(=CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C InChI=1S/C20H28O4/c1-13-5-8-16-19(2,9-4-10-20(16,3)18(22)23)15(13)7-6-14-11-17(21)24-12-14/h5,11,15-16H,4,6-10,12H2,1-3H3,(H,22,23)/t15-,16-,19+,20-/m0/s1 332.2 BXGC0035003 5,7,2',4'-Tetrahydroxy-3,8,5'-trimethoxyflavone C18H16O9 UXFPAEPYYLSQED-UHFFFAOYSA-N COc1cc(c(cc1O)O)c1oc2c(OC)c(O)cc(c2c(=O)c1OC)O InChI=1S/C18H16O9/c1-24-12-4-7(8(19)5-9(12)20)15-18(26-3)14(23)13-10(21)6-11(22)16(25-2)17(13)27-15/h4-6,19-22H,1-3H3 2-(2,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3,8-dimethoxychromen-4-one 376.08 44260043 BXGC0035004 Myrrhanolide C C15H18O4 GOVDXHQBFLNYLG-VQLIFVOLSA-N C[C@@H]1CC(=O)C2=C(C1)C1=C(C)C(=O)O[C@]1(C[C@@H]2C)O InChI=1S/C15H18O4/c1-7-4-10-12(11(16)5-7)8(2)6-15(18)13(10)9(3)14(17)19-15/h7-8,18H,4-6H2,1-3H3/t7-,8-,15-/m0/s1 (3aS,5S,8S)-3a-hydroxy-1,5,8-trimethyl-5,7,8,9-tetrahydro-4H-benzo[e][1]benzofuran-2,6-dione 262.12 42636912 BXGC0035005 n.a C8H8O8S UZCNSBGKABLLCB-UHFFFAOYSA-M COc1cc(cc(c1[O-])OS(=O)(=O)O)C(=O)O InChI=1S/C8H8O8S/c1-15-5-2-4(8(10)11)3-6(7(5)9)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)/p-1 262.99 BXGC0035006 n.a C22H24O12 QHEZEIJUHUFOEE-QQXOVPSNSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)[C@@H]([C@H](O3)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O12/c1-31-9-5-12-15(13(6-9)33-22-20(30)18(28)16(26)14(7-23)34-22)17(27)19(29)21(32-12)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-26,28-30H,7H2,1H3/t14-,16-,18+,19+,20-,21-,22-/m1/s1 480.13 BXGC0035007 7-isovaleroylcycloseverinolide C31H38O9 UXWZSYLQGDNSBZ-MYMANPLPSA-N CC(CC(=O)O[C@@H]1[C@H](O)[C@@]23C(=O)C=C[C@@]3([C@@H]3[C@]1(C)[C@@]14O[C@@H]1C(=O)O[C@H]([C@@]4(CC3)C)c1cocc1)COC2(C)C)C InChI=1S/C31H38O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,21-24,34H,7,10,13,15H2,1-6H3/t18-,21-,22-,23+,24+,27-,28-,29-,30-,31+/m0/s1 554.25 21592268 BXGC0035008 3beta-(alpha-L-Arabinopyranosyloxy)-16alpha-hydroxyoleana-12-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C53H86O22 ZGMSGGSISLPGEC-SEQZVPSZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O) InChI=1S/C53H86O22/c1-22-32(57)35(60)39(64)45(70-22)74-42-26(19-54)71-43(41(66)37(42)62)69-21-27-34(59)36(61)40(65)46(72-27)75-47(67)53-16-15-48(2,3)17-24(53)23-9-10-29-50(6)13-12-31(73-44-38(63)33(58)25(55)20-68-44)49(4,5)28(50)11-14-51(29,7)52(23,8)18-3 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl 1074.56 102271943 BXGC0035009 Isocodeine C18H21NO3 OROGSEYTTFOCAN-KIHUKQFUSA-N COc1ccc2c3c1O[C@H]1[C@]43CCN([C@@H](C2)[C@H]4C=C[C@H]1O)C InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m1/s1 (4S,4aS,7R,7aS,12bR)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 299.15 6560399 224015 BXGC0035010 Pingbeidinoside C34H57NO9 VCIZZMPHUKHNMA-PQODKJQUSA-N O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H]([C@@H]2[C@]([C@@H]([C@H]2O[C@@](C)(OC3CCCNC3)[C@@H]([C@]([C@@H]2O)(C)O)O)O)(O)C)O)C)C1)C InChI=1S/C34H57NO9/c1-30-12-10-19(36)15-18(30)8-9-21-22(30)11-13-31(2)23(21)16-24(37)26(31)32(3,41)27(38)25-28(39)33(4,42)29(40)34(5,44-25)43-20-7-6-14-35-17-20/h8,19-29,35-42H,6-7,9-17H2,1-5H3/t19-,20?,21?,22?,23?,24+,25+,26-,27+,28+,29+,30-,31-,32+,33+, (2R,3R,4R,5R,6R)-6-[(1R,2R)-2-[(3S,10R,13S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dihydroxypropyl]-2,4-dimethyl-2-piperidin-3-yloxyoxane-3,4,5-triol 623.4 195430 BXGC0035011 beta-Ocimene C10H16 IHPKGUQCSIINRJ-UHFFFAOYSA-N C=CC(=CCC=C(C)C)C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3 3,7-dimethylocta-1,3,6-triene 136.13 18756 CHEMBL3187449 BXGC0035012 2-Heptacosanone C27H54O MJEFMWGOVVCQIK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C InChI=1S/C27H54O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)28/h3-26H2,1-2H3 heptacosan-2-one 394.42 547857 BXGC0035013 Symplocososide L C63H98O24 XPBNJNXKQVWGAY-XWVGWLPGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(C)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[ InChI=1S/C63H98O24/c1-28(2)15-14-16-30(5)23-39(68)83-51-52(87-54(78)29(3)4)63(27-66)33(24-58(51,7)8)32-17-18-37-60(11)21-20-38(59(9,10)36(60)19-22-61(37,12)62(32,13)49(74)50(63)75)82-57-48(86-56-44(73)42(71)40(69)34(25-64)80-56)46(79-31(6)67)45(47(85-57)5 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropic 1238.64 16099389 CHEMBL498883 BXGC0035014 beta-apopicropodophyllin C22H20O7 OPGVEBTYBAOEHZ-LJQANCHMSA-N COc1cc(cc(c1OC)OC)[C@H]1C2=C(COC2=O)Cc2c1cc1OCOc1c2 InChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3/t19-/m1/s1 (5R)-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 396.12 6452099 CHEMBL330498 BXGC0035015 Bruceoside-B C32H42O16 JMEAKUYWADWLJX-VIQPZYPASA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h6,13,15-16,18-21,23-26,28,33,36-40H,7-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+ 682.25 73351376 CHEMBL2367701 BXGC0035016 cis-ferruginol C20H30O QXNWVJOHUAQHLM-UYAOXDASSA-N CC(c1cc2CC[C@H]3[C@](c2cc1O)(C)CCCC3(C)C)C InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20-/m1/s1 (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 286.23 91747538 BXGC0035017 (4S)-2,2-Dimethyl-4alpha,10beta-dihydroxy-2,3,4,4aalpha,10,10abeta-hexahydro-5H-naphtho[2,3-b]pyran-5-one C15H18O4 QSWYLDYQGGURJS-CDGCEXEKSA-N O[C@H]1CC(C)(C)O[C@@H]2[C@@H]1C(=O)c1c([C@H]2O)cccc1 InChI=1S/C15H18O4/c1-15(2)7-10(16)11-12(17)8-5-3-4-6-9(8)13(18)14(11)19-15/h3-6,10-11,13-14,16,18H,7H2,1-2H3/t10-,11-,13+,14+/m0/s1 (4S,4aR,10R,10aR)-4,10-dihydroxy-2,2-dimethyl-4,4a,10,10a-tetrahydro-3H-benzo[g]chromen-5-one 262.12 10332913 CHEMBL512313 BXGC0035018 Phenylethyl 2-Glucoside C14H20O6 MLRIJUWUQTVDQE-RKQHYHRCSA-N OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13-,14-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 284.13 11289099 CHEMBL510617 BXGC0035019 n.a C22H29NO2 VZECFJJIDYGXAI-OCQKHSOASA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@@]23C1=CC[C@@H]2[C@@H](N([C@H]3O)C)C)C InChI=1S/C22H29NO2/c1-13-17-6-7-19-16-5-4-14-12-15(24)8-10-21(14,2)18(16)9-11-22(17,19)20(25)23(13)3/h7-8,10,12-13,16-18,20,25H,4-6,9,11H2,1-3H3/t13-,16+,17+,18-,20-,21-,22-/m0/s1 339.22 BXGC0035020 n.a C19H26Br2O5 JRQQPVJNDFEESP-YYWNXXLGSA-N CC/C=C/C[C@@H]([C@H](C[C@H]1O[C@H](C[C@H]1OC(=O)C)C=C=CBr)OC(=O)C)Br InChI=1S/C19H26Br2O5/c1-4-5-6-9-16(21)17(24-13(2)22)12-19-18(25-14(3)23)11-15(26-19)8-7-10-20/h5-6,8,10,15-19H,4,9,11-12H2,1-3H3/b6-5+/t7-,15+,16+,17+,18-,19-/m1/s1 492.01 BXGC0035021 niloticin C30H48O3 GKQMMZUXYRXFOH-VRUJEOEASA-N C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C[C@H]([C@@H]1OC1(C)C)O InChI=1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19+,20+,22-,23+,25+,28-,29+,30-/m1/s1 (5R,9R,10R,13S,14S,17S)-17-[(2R,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 456.36 44559946 CHEMBL460656 BXGC0035022 Coniferyl benzoate C17H16O4 LAAPRQODJPXAHC-AATRIKPKSA-N COc1cc(/C=C/COC(=O)c2ccccc2)ccc1O InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5+ [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate 284.1 6441293 BXGC0035023 epicorazine B C18H16N2O6S2 RCODXLGTKJXDNC-ODWYQEHYSA-N O[C@H]1C=CC(=O)[C@H]2[C@@H]1N1C(=O)[C@]34SS[C@]1(C2)C(=O)N4[C@H]1[C@H](C3)C(=O)C=C[C@@H]1O InChI=1S/C18H16N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-8,11-14,23-24H,5-6H2/t7-,8+,11-,12-,13-,14-,17+,18+/m0/s1 420.04 73891006 CHEMBL3104418 BXGC0035024 n.a C17H22N4O6 FCASKLHVRFDIJB-NEBZKDRISA-N OC[C@H]([C@H]([C@H](CN1[C@@H]2N=C(O)N=C(C2=Nc2c1cc(C)c(c2)C)O)O)O)O InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14-15,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-,15-/m0/s1 378.15 BXGC0035025 8-O-acetylharpagide C17H26O11 CAFTUQNGDROXEZ-CDZVNVNZSA-N OCC1OC(O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)O)C(C(C1O)O)O InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8?,9-,10?,11?,12?,13-,14?,15+,16+,17-/m1/s1 [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate 406.15 5459146 BXGC0035026 n.a C24H24O10 KIUPQVRHLUTCHS-NFOBSZIKSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C24H24O10/c25-16-7-1-14(2-8-16)6-12-20(28)32-13-18-21(29)22(30)23(31)24(34-18)33-17-9-3-15(4-10-17)5-11-19(26)27/h1-12,18,21-25,29-31H,13H2,(H,26,27)/b11-5+,12-6+/t18-,21-,22-,23-,24-/m1/s1 472.14 BXGC0035027 Pityrogrammin C17H14O6 YFIWRRATEOOANM-UHFFFAOYSA-N COc1c(O)c(C)c(c2c1oc(c1ccccc1)c(c2=O)O)O InChI=1S/C17H14O6/c1-8-11(18)10-13(20)14(21)15(9-6-4-3-5-7-9)23-16(10)17(22-2)12(8)19/h3-7,18-19,21H,1-2H3 3,5,7-trihydroxy-8-methoxy-6-methyl-2-phenylchromen-4-one 314.08 14583638 BXGC0035028 alpha-Nootkatol C15H24O GFNWRKNVTHDNPV-GBOPCIDUSA-N O[C@@H]1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14-,15+/m1/s1 (2R,4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol 220.18 9815881 BXGC0035029 n.a C30H46O4 CHTCCKSXBYVSBJ-OGKPSKQVSA-N OC[C@]1(C)C[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@]32C[C@@H]1OC3=O)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O InChI=1S/C30H46O4/c1-25(2)20-9-12-29(6)21(27(20,4)11-10-22(25)32)8-7-18-19-15-26(3,17-31)23-16-30(19,24(33)34-23)14-13-28(18,29)5/h7,19-23,31-32H,8-17H2,1-6H3/t19-,20-,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1 470.34 BXGC0035030 n.a C27H43NO3 RQPAECNWOARMKD-ALZPPUPXSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO3/c1-15-7-10-27(28-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(29)8-9-25(17,3)20(19)13-23(30)26(21,24)4/h5,15-16,18-24,28-30H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1 429.32 21573755 BXGC0035031 n.a C31H52O2 IVFDDIVDEWRXDC-OUYBMOFHSA-N COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@@H]1CC(C)(C)CC2)C)C)C(C)C InChI=1S/C31H52O2/c1-21(2)22-12-15-31(8)25(29(22,6)14-13-26(32)33-9)11-10-23-24-20-27(3,4)16-17-28(24,5)18-19-30(23,31)7/h10,21-22,24-25H,11-20H2,1-9H3/t22-,24+,25+,28+,29-,30+,31+/m0/s1 456.4 BXGC0035032 Deoxyguanosine C10H13N5O4 YKBGVTZYEHREMT-KVQBGUIXSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[nH]c(=N)nc2O InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one 267.1 135398592 GNG 50422404 CHEMBL68908 BXGC0035033 n.a C15H24O10 NYCXYIWXBJWWIL-SVUIURLHSA-N OC[C@H]1O[C@@H](O[C@@H]2OCC[C@@H]3[C@H]2C2(CO)OC2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h5-14,16-21H,1-4H2/t5-,6-,7-,8+,9-,10+,11-,12?,13+,14+,15?/m1/s1 (2S,3R,4S,5S,6R)-2-[[(1bS,2S,5aR,6S)-6-hydroxy-1a-(hydroxymethyl)-2,4,5,5a,6,6a-hexahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 364.14 BXGC0035034 n.a C75H54O48 CVCSJYVRQZJANF-PHOGVKEKSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]4O[C@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@@H]([C@H]([C@@H]4OC(=O)c4c(c2c(c1O)O)c(O)c(c(c4)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)OC(=O)c1cc(O)c InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(14-112-69(106)20-9-33(84)48(92)53(97)40(20)41-21(71(108)117-59)10-34(85)49(93)54(41)98)115-74(111)63(61)121-73(110)24-12-36(87)51(95)57(101)58(24)114-37-13-23-43(56(100)52(37)96)42-22(11- 1722.18 BXGC0035035 Sodium Oleic Acid C18H34O2.Na BCKXLBQYZLBQEK-KVVVOXFISA-M CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+] InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-; sodium;(Z)-octadec-9-enoate 281.25 23665730 CHEMBL3527599 BXGC0035036 3beta-Hydroxy-27-(4-hydroxy-cis-cinnamoyloxy)oleana-12-ene-28-oic acid C39H54O6 ZPBONBNZOMMCQS-FVSCCVIRSA-N O=C(OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O)/C=C\c1ccc(cc1)O InChI=1S/C39H54O6/c1-34(2)19-20-38(33(43)44)21-22-39(24-45-32(42)14-9-25-7-10-26(40)11-8-25)27(28(38)23-34)12-13-30-36(5)17-16-31(41)35(3,4)29(36)15-18-37(30,39)6/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9-/t28-,29-,30+,31-,36-,37+,38-,39-/m0/ (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 618.39 102150860 BXGC0035037 trans-Sabinol C10H16O MDFQXBNVOAKNAY-XVBQNVSMSA-N CC([C@]12CC2C(=C)[C@@H](C1)O)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8?,9-,10+/m1/s1 (1S,3R)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 152.12 6429076 BXGC0035038 Ajugamarin A2 C31H42O11 IAAHUGSOWYSQSN-BEEMTZEWSA-N C/C=C(/C(=O)O[C@@H]1CC[C@@]2([C@]3([C@H]1[C@@](C)(C[C@@H](C1=CC(=O)OC1)OC(=O)C)[C@H](C)C[C@@H]3OC(=O)C)COC(=O)C)CO2)\C InChI=1S/C31H42O11/c1-8-17(2)28(36)42-23-9-10-30(15-39-30)31(16-38-19(4)32)25(41-21(6)34)11-18(3)29(7,27(23)31)13-24(40-20(5)33)22-12-26(35)37-14-22/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1 [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate 590.27 14356994 CHEMBL1813872 BXGC0035039 n.a C57H94O27 UOJNYQQKWBKFOV-QXGWFIJQSA-N OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3CC[C@@]4(C(=CC[C@@H]5[C@@H]4CC[C@@]4([C@H]5C[C@H]5[C@@H]4[C@H](C)[C@@](O5)(OC)CC[C@@H](CO[C@H]4O[C@@H](CO)[C@@H]([C@H]([C@@H]4O)O)O)C)C)C3)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@@H]([C@H]([C@@H]1 InChI=1S/C57H94O27/c1-22(19-74-50-44(69)41(66)38(63)32(17-58)79-50)9-14-57(73-6)23(2)35-31(84-57)16-29-27-8-7-25-15-26(10-12-55(25,4)28(27)11-13-56(29,35)5)78-53-46(71)42(67)39(64)34(81-53)21-76-54-49(83-52-45(70)40(65)36(61)24(3)77-52)47(72)48(33(18-59)8 1210.6 BXGC0035040 n.a C37H30O17 WTDIVRQKBMYARS-SGWFRJGYSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C37H30O17/c38-15-1-2-16-26(9-15)52-35(13-5-22(43)31(48)23(44)6-13)33(50)28(16)29-19(40)11-18(39)17-10-27(53-37(51)14-7-24(45)32(49)25(46)8-14)34(54-36(17)29)12-3-20(41)30(47)21(42)4-12/h1-9,11,27-28,33-35,38-50H,10H2/t27-,28+,33+,34-,35-/m1/s1 [(2R,3R)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 746.15 101995293 BXGC0035041 Isoverticine C27H45NO3 IUKLSMSEHKDIIP-YTKCLOFCSA-N O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2C1(C)O)C InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,25-,26+,27?/m0/s1 431.34 102063130 BXGC0035042 [S,(+)]-2-Methyl-6-p-tolylheptane C15H24 GVCHCLNHTASCCP-AWEZNQCLSA-N CC(CCC[C@@H](c1ccc(cc1)C)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h8-12,14H,5-7H2,1-4H3/t14-/m0/s1 1-methyl-4-[(2S)-6-methylheptan-2-yl]benzene 204.19 101694025 BXGC0035043 Shizukaol E C33H38O8 CBDKFNUQVOMQJR-OXVUZWBSSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@H]1COC(=O)C)C)[C@@H]1[C@H]2C1)C)/C InChI=1S/C33H38O8/c1-12-19-10-22-18(11-40-14(3)34)16-8-20(16)31(22,4)23-9-17-15-7-21(15)32(5)25(17)26(33(19,23)41-30(12)38)24(27(35)28(32)36)13(2)29(37)39-6/h15-16,18,20-23,26,28,36H,7-11H2,1-6H3/b24-13-/t15-,16-,18-,20-,21-,22+,23+,26+,28+,31+,32+,33+/m1 562.26 134715217 CHEMBL4103901 BXGC0035044 Diterpene C20H32O3 MPDUJZZNNBJFAB-XYYNDNLRSA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19+,20-/m1/s1 320.24 392471 BXGC0035045 n.a C26H40O4 HFWFMXHILGQMNK-BZUYBMRVSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCCCO2)C)C1)C InChI=1S/C26H40O4/c1-15-23-21(30-26(15)9-4-5-11-29-26)13-20-18-7-6-16-12-17(27)8-10-24(16,2)19(18)14-22(28)25(20,23)3/h6,15,17-23,27-28H,4-5,7-14H2,1-3H3/t15-,17-,18+,19-,20-,21-,22+,23-,24-,25+,26+/m0/s1 416.29 46833330 BXGC0035046 Acetylglutamic Acid C7H11NO5 RFMMMVDNIPUKGG-YFKPBYRVSA-N OC(=O)CC[C@@H](C(=O)O)N=C(O)C InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 (2S)-2-acetamidopentanedioic acid 189.06 70914 DB04075 NLG 50151383 CHEMBL1234751 BXGC0035047 Divostroside C30H46O8 LEORFFVSVUWAEY-KKFKOBSISA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@H]1O)C InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-26(28)22(31)14-29(3)20(8-10-30(21,29)34)17-11-24(32)36-15-17/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20+,21+,22+,23-,25-,26+,27+,28-,29+,30-/m0/s1 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-3-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 441857 BXGC0035048 n.a C10H18O3 JICIVEUAPHTTNP-XKSSXDPKSA-N OC[C@@]([C@@H]1CC[C@@H](C(=O)C1)C)(O)C InChI=1S/C10H18O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-8,11,13H,3-6H2,1-2H3/t7-,8+,10-/m0/s1 186.13 BXGC0035049 9-hydroxyeriobofuran C14H12O5 VQWSIJRLYROCFW-UHFFFAOYSA-N COc1cc2c(c(c1O)OC)oc1c2c(O)ccc1 InChI=1S/C14H12O5/c1-17-10-6-7-11-8(15)4-3-5-9(11)19-13(7)14(18-2)12(10)16/h3-6,15-16H,1-2H3 260.07 46879746 CHEMBL1080657 BXGC0035050 4-Guanidino-1-butanol C5H13N3O FULLTSYFDLSFSF-UHFFFAOYSA-N OCCCCNC(=N)N InChI=1S/C5H13N3O/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8) 2-(4-hydroxybutyl)guanidine 131.11 5317848 BXGC0035051 n.a C29H34O10 OQVDYQZQKJDATC-BDYPLUQGSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)C4=CC[C@H]3C(O2)(C)C)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]6[C@](C5=O)(C)O)C InChI=1S/C29H34O10/c1-12-18-19(35-22(12)32)17-20-25(4,23(33)26(17,5)34)8-9-27-11-28-14(24(2,3)36-15(28)10-16(30)37-28)7-6-13(27)21(31)29(20,38-18)39-27/h6,12,14-15,17-20,34H,7-11H2,1-5H3/t12-,14-,15+,17+,18+,19+,20-,25-,26-,27-,28+,29-/m0/s1 542.22 BXGC0035052 3-O-Methylducheside A C21H18O12 UDWUZPSSUIWBKB-LAPUEANGSA-N COc1c(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC InChI=1S/C21H18O12/c1-28-15-8(22)3-6-11-12-7(20(27)32-17(11)15)4-10(16(29-2)18(12)33-19(6)26)31-21-14(25)13(24)9(23)5-30-21/h3-4,9,13-14,21-25H,5H2,1-2H3/t9-,13+,14-,21+/m1/s1 462.08 10457042 CHEMBL492172 BXGC0035053 Episyringresinol C22H26O8 KOWMJRJXZMEZLD-SRLQQUAWSA-N COc1cc(cc(c1O)OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22+/m1/s1 4-[(3R,3aS,6S,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol 418.16 101663451 BXGC0035054 Aloinoside A C27H32O13 BUPDVJFRVYWYEV-PIVIZACJSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@H]1c2cc(CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2C(=O)c2c1cccc2O)O InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16-,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1 (10S)-1,8-dihydroxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one 564.18 46173997 BXGC0035055 herbacic acid C14H19Cl6NO3 FYSJFLMSVGZPJE-ZNSGJFPESA-N O=C(N([C@H](C(=O)O)C[C@@H](C(Cl)(Cl)Cl)C)C)/C=C/C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C14H19Cl6NO3/c1-8(13(15,16)17)5-4-6-11(22)21(3)10(12(23)24)7-9(2)14(18,19)20/h4,6,8-10H,5,7H2,1-3H3,(H,23,24)/b6-4+/t8-,9-,10-/m0/s1 (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(E,5S)-6,6,6-trichloro-5-methylhex-2-enoyl]amino]pentanoic acid 458.95 10623904 CHEMBL501367 BXGC0035056 n.a C68H46O44 DKRPEPQABXORQH-JVAVDCBUSA-N O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@H]3[C@H](COC(=O)c4c(c2c(c1O)O)c(O)c(c(c4)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@H]3[C@H]3OC(=O)c4c([C@H]3O)c(O)c(c(c4c2c(c(c1O)O)O)O)O)O)O) InChI=1S/C68H46O44/c69-15-1-9-23(40(80)34(15)74)25-11(3-17(71)36(76)42(25)82)63(98)108-56-21(7-103-60(9)95)107-68(54(94)53(56)93)112-65(100)14-5-19(73)38(78)52(92)55(14)105-20-6-13-26(44(84)39(20)79)24-10(2-16(70)35(75)41(24)81)61(96)104-8-22-57(109-64(13 1566.14 BXGC0035057 Platycoside I C64H104O33 DIDYPHWQPNJNGI-AHVPPGFMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O[C@H]4[C@@H](O)C[C@]5([C@H]([C@]4(C)CO)CC[C@@]4([C@@H]5CC=C5[C@@]4(C)C[C@H]([C@@]4([C@H]5CC(C)(C)CC4)C(=O)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O[C@@H]4OC[C@H]([C@@H]([C@H]4 InChI=1S/C64H104O33/c1-23-49(94-54-44(80)35(71)27(68)18-86-54)43(79)48(84)55(90-23)95-50-36(72)28(69)19-87-57(50)97-58(85)64-13-12-59(2,3)14-25(64)24-8-9-33-60(4)15-26(67)51(61(5,22-66)32(60)10-11-62(33,6)63(24,7)16-34(64)70)96-56-47(83)42(78)39(75)31(93- [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R 1400.65 11622299 BXGC0035058 24-Methylene-1alpha,3beta,7beta-trihydroxy-5alpha-cycloartane-28-oic acid C31H50O5 AVNXWYPJFUFAOZ-OHNZCQHASA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2[C@@H](O)C[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C InChI=1S/C31H50O5/c1-17(2)18(3)8-9-19(4)20-10-11-28(6)25-21(32)14-22-29(7,26(35)36)23(33)15-24(34)31(22)16-30(25,31)13-12-27(20,28)5/h17,19-25,32-34H,3,8-16H2,1-2,4-7H3,(H,35,36)/t19-,20-,21+,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1 502.37 10720258 CHEMBL473451 BXGC0035059 n.a C30H36O10 SZQZJNSCXOAEEV-QGFFCPEYSA-N OCCCc1ccc(c(c1)OC)O[C@H]([C@H]1O[C@@H]([C@H]([C@@]21C=CC(=O)C(=C2)OC)CO)c1ccc(c(c1)OC)O)CO InChI=1S/C30H36O10/c1-36-24-14-19(7-8-21(24)34)28-20(16-32)30(11-10-22(35)26(15-30)38-3)29(40-28)27(17-33)39-23-9-6-18(5-4-12-31)13-25(23)37-2/h6-11,13-15,20,27-29,31-34H,4-5,12,16-17H2,1-3H3/t20-,27+,28-,29-,30-/m1/s1 556.23 BXGC0035060 Humulenol II C15H24O NMGJCQNNUTYSJJ-CELRUTASSA-N C/C/1=C\CCC(=C)[C@@H](CC(/C=C/C1)(C)C)O InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6+,12-7+/t14-/m1/s1 (1R,4E,7E)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol 220.18 91747235 BXGC0035061 Sinapyl alcohol C11H14O4 LZFOPEXOUVTGJS-XDMLVRQJSA-N OC/C=C/c1cc(OC([2H])([2H])[2H])c(c(c1)OC([2H])([2H])[2H])O InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+/i1D3,2D3 4-[(E)-3-hydroxyprop-1-enyl]-2,6-bis(trideuteriomethoxy)phenol 210.09 10703933 BXGC0035062 2-Formylknoxiavaledin C16H10O7 PPCNHJCTWPMMIZ-UHFFFAOYSA-N COc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(c(c1)O)C=O InChI=1S/C16H10O7/c1-23-10-3-2-6-11(16(10)22)14(20)7-4-9(18)8(5-17)15(21)12(7)13(6)19/h2-5,18,21-22H,1H3 1,3,5-trihydroxy-6-methoxy-9,10-dioxoanthracene-2-carbaldehyde 314.04 101665858 BXGC0035063 indicine C15H25NO5 SFVVQRJOGUKCEG-ZRQNBYAXSA-N O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13-,15+/m1/s1 [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 299.17 442758 BXGC0035064 stereocalpin A C29H36N2O5 PKKZNSZCFXCHRE-TYCVKICSSA-N CCC[C@@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](N=C([C@@H](C(=O)[C@H]1C)C)O)Cc1ccccc1 InChI=1S/C29H36N2O5/c1-5-12-25-19(2)26(32)20(3)27(33)30-23(17-21-13-8-6-9-14-21)28(34)31(4)24(29(35)36-25)18-22-15-10-7-11-16-22/h6-11,13-16,19-20,23-25H,5,12,17-18H2,1-4H3,(H,30,33)/t19-,20+,23-,24-,25-/m0/s1 (3S,6S,9R,11S,12S)-3,6-dibenzyl-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododecane-2,5,8,10-tetrone 492.26 24777590 BXGC0035065 n.a C13H15Cl2NO LUSAITGAKOXXRD-UHFFFAOYSA-N OC(=Nc1cc(Cl)ccc1Cl)C1CCCCC1 InChI=1S/C13H15Cl2NO/c14-10-6-7-11(15)12(8-10)16-13(17)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17) N-(2,5-dichlorophenyl)cyclohexanecarboxamide 271.05 557839 BXGC0035066 Neoplatyphylline C18H27NO5 BTHCJHQOYFUIMG-CDQUAFCBSA-N C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2 InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4+/t11-,13-,14-,15-,18-/m1/s1 337.19 6912281 BXGC0035067 Ferulic Acid-d3 C10H10O4 KSEBMYQBYZTDHS-CGLOQUBRSA-N OC(=O)/C=C/c1ccc(c(c1)OC([2H])([2H])[2H])O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/i1D3 (E)-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid 194.06 45039253 BXGC0035068 Brevitaxin C30H30O7 STCQKVIMCUPRKK-BDYUSTAISA-N OC[C@@H]1Oc2c(O[C@H]1c1ccc(c(c1)OC)O)c(cc1c2cc2C=CC(=O)C(c2cc1=O)(C)C)C(C)C InChI=1S/C30H30O7/c1-15(2)18-12-19-20(10-16-7-9-26(34)30(3,4)21(16)13-23(19)33)29-28(18)37-27(25(14-31)36-29)17-6-8-22(32)24(11-17)35-5/h6-13,15,25,27,31-32H,14H2,1-5H3/t25-,27-/m0/s1 502.2 10074772 CHEMBL485660 BXGC0035069 n.a C30H46O3 MZPNVEOVZSHYMZ-MQIHERHSSA-N C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19-,21+,22-,23-,27+,28-,29+,30-/m0/s1 454.34 BXGC0035070 n.a C29H24O10S RWMMKPIAMOVOIH-PKTNWEFCSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2SCc1ccccc1)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C29H24O10S/c30-17-11-20(33)24-23(12-17)38-26(15-6-7-18(31)19(32)8-15)27(28(24)40-13-14-4-2-1-3-5-14)39-29(37)16-9-21(34)25(36)22(35)10-16/h1-12,26-28,30-36H,13H2/t26-,27+,28+/m1/s1 564.11 BXGC0035071 Furanovibsanin G C27H40O6 HCEAWAJJMTWPSQ-XRQKBPBSSA-N CO[C@H]1C[C@](C)(CCC=C(C)C)[C@H](c2c([C@@]1(CO)OC)oc(c2)C)/C=C/OC(=O)C=C(C)C InChI=1S/C27H40O6/c1-18(2)10-9-12-26(6)16-23(30-7)27(17-28,31-8)25-21(15-20(5)33-25)22(26)11-13-32-24(29)14-19(3)4/h10-11,13-15,22-23,28H,9,12,16-17H2,1-8H3/b13-11+/t22-,23-,26-,27-/m0/s1 [(E)-2-[(4R,5S,7S,8S)-8-(hydroxymethyl)-7,8-dimethoxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-6,7-dihydro-4H-cyclohepta[b]furan-4-yl]ethenyl] 3-methylbut-2-enoate 460.28 11102578 BXGC0035072 Tigloylartabsin C20H26O5 ASGYUBOOEJENCP-LDJNSDIRSA-N C/C=C(/C(=O)O[C@H]1C[C@](C)(O)C2=CCC(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C)\C InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6,8,12,14,16-17,23H,7,9H2,1-5H3/b10-6+/t12-,14-,16+,17+,20-/m0/s1 [(3S,3aR,4S,6S,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 346.18 101672241 BXGC0035073 n.a C22H22O9 VOXHZFGNVVKUEG-NRGAKEJDSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)[C@H]1C[C@@H](O)[C@@H]([C@@H](O1)C)O)O InChI=1S/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-16(31-18)10-3-4-15(29-2)11(23)5-10/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3/t9-,14+,17+,21+/m0/s1 6-[(2R,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one 430.13 44566792 CHEMBL462245 BXGC0035074 (-)-Simulanol C21H24O7 SGRRPSBKBJVKJE-SQBHOSFOSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m1/s1 4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol 388.15 636826 CHEMBL253334 BXGC0035075 Obacunone C26H30O7 MAYJEFRPIKEYBL-OASIGRBWSA-N O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 454.2 119041 CHEMBL404140 BXGC0035076 Purpurin 18 Methyl Ester C34H34N4O5 CYJMOKFTYFAWKO-FRDTYIDUSA-N COC(=O)CC[C@H]1[C@H](C)C2=N/C/1=C\1/C(=O)OC(=O)c3c1[nH]c(c3C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CC)C InChI=1S/C34H34N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(39)42-7)31(37-24)30-32-29(33(40)43-34(30)41)18(6)25(38-32)14-27-20(9-2)16(4)23(36-27)13-26(19)35-22/h8,12-14,17,21,35,38H,1,9-11H2,2-7H3/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,31-30+/t17-,21-/ 578.25 CHEMBL508330 BXGC0035077 3-Oxoolean-12-En-29-Oic Acid C30H46O3 CGZZFWMLSVHLFZ-FUQFICMISA-N OC(=O)[C@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1 (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 454.34 9981416 50250348 CHEMBL491702 BXGC0035078 leptospermone C15H22O4 YDWYMAHAWHBPPT-UHFFFAOYSA-N CC(CC(=O)C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)C InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione 266.15 3083632 CHEMBL4090482 BXGC0035079 enniatin D C34H59N3O9 PKDCQKBQAKLZBD-SCUYQTRWSA-N CC(C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C InChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1 (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 653.43 3010886 CHEMBL446988 BXGC0035080 Saikosaponin C42H68O14 FYAVFZQYWZTTHX-VZUDSKHGSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)OC2CCC3(C(C2(C)CO)CCC2(C3C=CC3=C4CC(C)(CO)CCC4(C(CC23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O14/c1-21-29(48)34(56-35-32(51)31(50)30(49)24(17-43)54-35)33(52)36(53-21)55-28-10-11-38(3)25(39(28,4)19-45)9-12-40(5)26(38)8-7-22-23-15-37(2,18-44)13-14-42(23,20-46)27(47)16-41(22,40)6/h7-8,21,24-36,43-52H,9-20H2,1-6H3/t21-,24-,25?,26?,27?, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 796.46 11968912 BXGC0035081 n.a C19H40 MMQAZWNADBJFCD-LJQANCHMSA-N CCCCCCCCCCCC[C@@H](CCCCC)C InChI=1S/C19H40/c1-4-6-8-9-10-11-12-13-14-16-18-19(3)17-15-7-5-2/h19H,4-18H2,1-3H3/t19-/m1/s1 (6R)-6-methyloctadecane 268.31 BXGC0035082 (S)-(+)-2-butanol C4H10O BTANRVKWQNVYAZ-BYPYZUCNSA-N CC[C@@H](O)C InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1 (2S)-butan-2-ol 74.07 444683 SBT BXGC0035083 gamma-Mangostin C24H26O6 HODIDERFBMZRHC-UHFFFAOYSA-N OCc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC=C(C)C)O InChI=1S/C24H26O6/c1-12(2)5-7-15-14(11-25)9-18-21(23(15)28)24(29)20-16(8-6-13(3)4)22(27)17(26)10-19(20)30-18/h5-6,9-10,25-28H,7-8,11H2,1-4H3 1,6,7-trihydroxy-3-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one 410.17 5481476 BXGC0035084 eupaformosanin C22H28O8 XYPJAWWDSQFSQA-OZZXCXKDSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C/C[C@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C)\CO InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18-,19-,20-/m1/s1 [(3aR,4R,6E,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate 420.18 5281453 BXGC0035085 Anhydromicromonol C40H56O2 KVKOPGJGOPHXFQ-CKTNFUTISA-N OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)\C)/CC[C@H]1C(=CC=CC1(C)C)C InChI=1S/C40H56O2/c1-30(17-12-18-32(3)22-24-38-34(5)27-36(42)28-40(38,8)9)15-10-11-16-31(2)19-13-21-35(29-41)23-25-37-33(4)20-14-26-39(37,6)7/h10-22,24,26,36-37,41-42H,23,25,27-29H2,1-9H3/b11-10+,17-12+,19-13+,24-22+,30-15+,31-16+,32-18+,35-21-/t36-,37+/m (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z)-16-(hydroxymethyl)-3,7,12-trimethyl-18-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.43 21773680 BXGC0035086 Ajugalactone C29H40O8 LLPOMLNTBDOEOC-OYAQDOQXSA-N CCC1=C(C)C(=O)OC(C1)C([C@H]1CC[C@@]2([C@]1(C)C(=O)C[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24?,26+,27-,28?,29+/m0/s1 (2S,3R,5R,9R,10R,13R,14R,17S)-17-[1-(4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione 516.27 5316990 BXGC0035087 2,4-bis(4-hydroxybenzyl)phenol C20H18O3 YQOVRUAPWCGSLC-UHFFFAOYSA-N Oc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)O)O InChI=1S/C20H18O3/c21-18-6-1-14(2-7-18)11-16-5-10-20(23)17(13-16)12-15-3-8-19(22)9-4-15/h1-10,13,21-23H,11-12H2 2,4-bis[(4-hydroxyphenyl)methyl]phenol 306.13 193195 CHEMBL3286745 BXGC0035088 avenoleic acid C18H32O3 MZQXAWAWDWCIKG-SPSBLGDNSA-N CCC[C@H](C/C=C\C/C=C\CCCCCCCC(=O)O)O InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10-/t17-/m1/s1 (9Z,12Z,15R)-15-hydroxyoctadeca-9,12-dienoic acid 296.24 45934094 BXGC0035089 Glycyphyllin C21H24O9 GLLUYNRFPAMGQR-WTKKLPLVSA-N Oc1cc(O)c(c(c1)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)C(=O)CCc1ccc(cc1)O InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10?,18-,19-,20?,21-/m0/s1 1-[2,4-dihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one 420.14 42607693 BXGC0035090 vomifoliol C13H20O3 KPQMCAKZRXOZLB-BXQPDHIASA-N C[C@@H](/C=C/[C@]1(O)C(=CC(=O)CC1(C)C)C)O InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m0/s1 (4R)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 224.14 11816951 BXGC0035091 Vouacapen-5alpha-ol C20H30O2 UTKODYLDECQIFP-RUTGWLNGSA-N C[C@@H]1[C@@H]2CC[C@@]3([C@]([C@H]2Cc2c1cco2)(C)CCCC3(C)C)O InChI=1S/C20H30O2/c1-13-14-6-10-20(21)18(2,3)8-5-9-19(20,4)16(14)12-17-15(13)7-11-22-17/h7,11,13-14,16,21H,5-6,8-10,12H2,1-4H3/t13-,14+,16+,19-,20-/m1/s1 (4aR,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a-ol 302.22 73354918 CHEMBL2381689 BXGC0035092 n.a C15H18O3 BPECSJWVNSQYFV-XFXZXTDPSA-N C/C(=C/C(=O)C=C(C)C)/CCC(=O)c1ccoc1 InChI=1S/C15H18O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-10H,4-5H2,1-3H3/b12-9- (4Z)-1-(furan-3-yl)-4,8-dimethylnona-4,7-diene-1,6-dione 246.13 BXGC0035093 Citrusamine C15H13NO4 KQCJIRZUDCXEHF-UHFFFAOYSA-N COc1cc(O)c2c(c1)n(C)c1c(c2=O)cccc1O InChI=1S/C15H13NO4/c1-16-10-6-8(20-2)7-12(18)13(10)15(19)9-4-3-5-11(17)14(9)16/h3-7,17-18H,1-2H3 1,5-dihydroxy-3-methoxy-10-methylacridin-9-one 271.08 14038956 BXGC0035094 Dihydrodehydrodiconifery Alcohol C20H24O6 SBLZVJIHPWRSQQ-HNAYVOBHSA-N OCCCc1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 360.16 384679 CHEMBL261907 BXGC0035095 n.a C87H58O55 KKULBJBRQDSWRB-FAVJUZSUSA-N Oc1c(O)c2c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC(=O)c2c(c1O)[C@H]1[C@@H]2OC(=O)c4c1c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H]2OC(=O)c5cc(O)c(c(c5c5c(C(=O)OC[C@H]2OC(=O)c2c(c4c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c5O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@@H]3[C@H]3 InChI=1S/C87H58O55/c88-14-1-9-22(50(100)44(14)94)23-10(2-15(89)45(95)51(23)101)80(124)137-70-20(7-132-77(9)121)135-78(122)11-3-16(90)46(96)52(102)24(11)28-38-30(58(108)65(115)56(28)106)31-40-35(63(113)68(118)59(31)109)36(72(139-83(40)127)74(70)141-84(38)1 1982.17 BXGC0035096 n.a C27H30O15 OHOBPOYHROOXEI-XALNJUCZSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17+,18-,20-,21+,22-,25-,26+,27-/m0/s1 594.16 BXGC0035097 Sorgoleone-364 C20H32O4 FRAFMLCDGYVHNZ-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(24-2)20(16)23/h15,22H,3-14H2,1-2H3 2-hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione 336.23 167846 50078855 CHEMBL2269075 BXGC0035098 n.a C20H14NO4 GYQPLLUBTBEWII-UHFFFAOYSA-N CN1C=c2c3OCOc3ccc2=C2[C]1c1cc3OCOc3cc1C=C2 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3 333.1 BXGC0035099 8-(O-Methyl-p-coumaroyl)harpaside C25H32O12 JDZDWKUMQMINBT-HWOKHOLDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C/c2ccc(cc2)OC)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O12/c1-24(37-17(28)8-5-13-3-6-14(33-2)7-4-13)11-16(27)25(32)9-10-34-23(21(24)25)36-22-20(31)19(30)18(29)15(12-26)35-22/h3-10,15-16,18-23,26-27,29-32H,11-12H2,1-2H3/b8-5+/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-/m1/s1 [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate 524.19 11049658 CHEMBL457074 BXGC0035100 n.a C30H26O11 CLPJKIKSHFLLGR-XZSFGIKTSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1cc2c(cc1O)O[C@@H]([C@H]([C@H]2O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-3-4-15-23(9-14)40-29(12-1-5-18(32)21(35)7-12)27(38)25(15)16-10-17-24(11-20(16)34)41-30(28(39)26(17)37)13-2-6-19(33)22(36)8-13/h1-11,25-39H/t25-,26-,27-,28-,29+,30+/m0/s1 562.15 BXGC0035101 Guggulsterone C21H28O2 WDXRGPWQVHZTQJ-OSJVMJFVSA-N C/C=C/1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1 (8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione 312.21 6450278 50118070 CHEMBL410683 BXGC0035102 Epijasminoside A C16H26O7 FOONTNRMWNJWCL-PLJUSGQGSA-N OC[C@H]1O[C@@H](OC[C@@H]2C(=CC(=O)CC2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3/t10-,11-,12-,13+,14-,15-/m1/s1 (4S)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 330.17 95789921 BXGC0035103 Canophyllal C30H48O2 ONRNCDHSZVITNY-TWWFCBCGSA-N O=C[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CCC(=O)[C@@H]3C)C)C)(C)C InChI=1S/C30H48O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h19-20,22-24H,8-18H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1 (4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde 440.37 12302400 BXGC0035104 n.a C21H24O9 KLPUXMNQDCUPNO-MYBUSQPWSA-N OC[C@H]1O[C@H](Oc2cc(/C=C/c3ccc(c(c3)OC)O)cc(c2)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18+,19+,20-,21+/m1/s1 420.14 BXGC0035105 Deacetylnomilin C26H32O8 HWAJASVMTDEFJN-ALOQGNLRSA-N O=C1CC(O)[C@]2(C(C(O1)(C)C)CC(=O)[C@@]1(C2CC[C@@]2([C@]31OC3C(=O)O[C@H]2c1ccoc1)C)C)C InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3/t14?,15?,16?,19-,20?,23-,24+,25-,26+/m0/s1 472.21 9847625 BXGC0035106 Khayanone C27H34O9 GKXWKJLURBIZRZ-BOOJFYEFSA-N COC(=O)[C@@H]([C@H]1C(C)(C)C(=O)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H]([C@]1(C2)O)CC(=O)O[C@H]3c1ccoc1)C)O InChI=1S/C27H34O9/c1-24(2)19(18(29)23(32)34-5)26(4)15-6-8-25(3)16(27(15,33)11-14(20(24)30)21(26)31)10-17(28)36-22(25)13-7-9-35-12-13/h7,9,12,14-16,18-19,22,29,33H,6,8,10-11H2,1-5H3/t14-,15+,16+,18+,19-,22-,25+,26+,27+/m0/s1 502.22 71720627 CHEMBL2332201 BXGC0035107 n.a C33H50O7 CCSDAFQOJRPGKA-VUTSHKEESA-N C[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@@H](OC1=O)C)C)(C)[C@@H](OC(=O)C)C)O InChI=1S/C33H50O7/c1-18(34)16-27(36)40-26-17-25-31(6)14-9-13-30(5,20(3)39-21(4)35)23(31)12-15-32(25,7)24-11-10-22-19(2)38-29(37)28(22)33(24,26)8/h18-20,23-26,34H,9-17H2,1-8H3/t18-,19-,20-,23-,24-,25+,26-,30+,31-,32-,33+/m0/s1 558.36 BXGC0035108 n.a C51H88O7 MHTLMDOOOKZQCO-XNQUSWTCSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2)CC=C2[C@H]3CC[C@@]3([C@H]2CC[C@@H]3[C@@H](/C=C\[C@@H](C(C)C)CC)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-24,26,35-39,41-44,46-49,53-55H,8-22,25,27-34H2,1-7H3 812.65 BXGC0035109 n.a C30H50 GNSWPULAOZONLL-ICNADSGASA-N CC1(C)CC[C@@]2(C(=C3CC[C@@H]4[C@@]([C@]3(CC2)C)(C)CC[C@H]2[C@]4(C)CCCC2(C)C)C1)C InChI=1S/C30H50/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h23-24H,9-20H2,1-8H3/t23-,24+,27+,28+,29+,30-/m1/s1 410.39 BXGC0035110 n.a C13H9BrO4 FCPWDHMLHXCYEB-UHFFFAOYSA-N BrCCOc1c2occc2cc2c1oc(=O)cc2 InChI=1S/C13H9BrO4/c14-4-6-17-13-11-9(3-5-16-11)7-8-1-2-10(15)18-12(8)13/h1-3,5,7H,4,6H2 307.97 BXGC0035111 retrorsine C18H25NO6 BCJMNZRQJAVDLD-VMOBWIEOSA-N C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14+,15+,18+/m0/s1 351.17 12311390 BXGC0035112 uric acid C5H6N4O3 KYKVXIJTQOYZLY-BYPYZUCNSA-N O[C@@H]1Nc2c(N1)c(O)nc(n2)O InChI=1S/C5H6N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h4,6,11H,(H3,7,8,9,10,12)/t4-/m0/s1 (8S)-8-hydroxy-3,7,8,9-tetrahydropurine-2,6-dione 170.04 49766623 BXGC0035113 2-Deacetyl-2alpha-benzoyl-5,13-diacetyltaxchinin A C42H48O13 OCMFQOURUNCGES-KPMVPRNISA-N CC(=O)O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)[C@H](OC(=O)c1ccccc1)[C@@]1(CC(C(=C1[C@H]([C@@H]2OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C)C(O)(C)C)C InChI=1S/C42H48O13/c1-22-30(50-24(3)43)20-32(52-26(5)45)41(9)34(22)36(55-39(48)29-18-14-11-15-19-29)42(40(7,8)49)21-31(51-25(4)44)23(2)33(42)35(37(41)53-27(6)46)54-38(47)28-16-12-10-13-17-28/h10-19,30-32,34-37,49H,1,20-21H2,2-9H3/t30-,31?,32-,34-,35+,36-, [(4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,6,8-tetraacetyloxy-10-benzoyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate 760.31 5316352 BXGC0035114 phenicin C14H10O6 BFRRTQSWBORPKV-UHFFFAOYSA-N O=C1C=C(C)C(=O)C(=C1C1=C(O)C(=O)C(=CC1=O)C)O InChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3 274.05 135565528 BXGC0035115 2(3H)-Benzofuranone, 5-hydroxy-7-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]- C28H38O3 KNRFZVZIHDOQLP-FPFQZNTGSA-N O=C1Cc2c(O1)c(C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)cc(c2)O InChI=1S/C28H38O3/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-17-26(29)18-25-19-27(30)31-28(24)25/h9,11,13,15,17-18,29H,6-8,10,12,14,16,19H2,1-5H3/b21-11+,22-13+,23-15+ 5-hydroxy-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3H-1-benzofuran-2-one 422.28 16728597 BXGC0035116 Gynoside C C41H70O13 QAKYPUDKYKSDPU-UWAAPKNFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)CC[C@@H](O2)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O13/c1-36(2)24-10-15-39(6)25(17-21(43)28-20(9-14-40(28,39)7)41(8)16-12-27(54-41)37(3,4)49)38(24,5)13-11-26(36)52-35-33(29(45)22(44)19-50-35)53-34-32(48)31(47)30(46)23(18-42)51-34/h20-35,42-49H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27+,2 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]o 770.48 21580244 BXGC0035117 beta-Sitosteryl-D-glucoside-6'-palmitate C51H90O7 JCLYMCVRBRHEHI-YKQMYORFSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC[C@@H]3[C@@H](CC[C@@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37+ [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate 814.67 11498765 BXGC0035118 mayurone C14H20O MPIBOQKDJNGGSK-BPNCWPANSA-N O=C1C=C[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3/t10-,13-,14-/m0/s1 (1aR,4aS,8aS)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one 204.15 15560170 BXGC0035119 Cryptophycin A C35H43ClN2O8 PSNOPSMXOBPNNV-VVCTWANISA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+ (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 654.27 6438401 CHEMBL441018 BXGC0035120 Notoginsenoside H C47H80O19 BIRZHRCAUBJIEK-PQLCFVLLSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C/C=C\C(O)(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11, (2S,3R,4S,5S,6R)-2-[(Z,2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecah 948.53 101704412 BXGC0035121 Cerebroside 1 C44H83NO9 DCBUKXJYPRDHOR-FCZHZXJDSA-N CCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52)/b24-22+,3 (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]icosanamide 769.61 10771481 CHEMBL3121696 BXGC0035122 Asiatic Acid C30H48O5 JXSVIVRDWWRQRT-UYDOISQJSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 488.35 119034 0AS 50241487 CHEMBL404313 BXGC0035123 n.a C15H22O2 AZDUDOOVVZKDCK-JMSVASOKSA-N OCC(=C)[C@@H]1CCC2=CC(=O)C[C@H]([C@@]2(C1)C)C InChI=1S/C15H22O2/c1-10(9-16)12-4-5-13-7-14(17)6-11(2)15(13,3)8-12/h7,11-12,16H,1,4-6,8-9H2,2-3H3/t11-,12-,15+/m1/s1 (4R,4aS,6R)-6-(3-hydroxyprop-1-en-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one 234.16 53249021 CHEMBL1766960 BXGC0035124 n.a C35H54O14 BJXFSBZCSKQXCJ-KSAACCENSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2[C@@H](O)C[C@@]2([C@]1(O)CC[C@H]2C1=CCOC1=O)C)C)O)O InChI=1S/C35H54O14/c1-15-28(24(38)26(40)31(43)46-15)49-32-27(41)25(39)29(22(14-36)48-32)47-17-6-9-33(2)16(12-17)4-5-20-23(33)21(37)13-34(3)19(7-10-35(20,34)44)18-8-11-45-30(18)42/h8,15-17,19-29,31-32,36-41,43-44H,4-7,9-14H2,1-3H3/t15-,16+,17+,19+,20+,21+, 698.35 BXGC0035125 Hemsleyanol A C28H22O7 LHUHHURKGTUZHU-OSPRVTPDSA-N Oc1ccc(cc1)[C@@H]1Oc2c3[C@H]1c1cc(O)cc(c1[C@@H]([C@H](c3cc(c2)O)O)c1ccc(cc1)O)O InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26+,27-,28-/m0/s1 470.14 10814213 BXGC0035126 Viterifolin D C25H42O5 KSKDLJICCOWTFY-IZPKQZKSSA-N C=C[C@@](CC[C@@]1(C)[C@@H](C)C(OC(=O)C)C([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)(O)C InChI=1S/C25H42O5/c1-10-23(7,28)14-15-24(8)16(2)19(29-17(3)26)20(30-18(4)27)21-22(5,6)12-11-13-25(21,24)9/h10,16,19-21,28H,1,11-15H2,2-9H3/t16-,19?,20?,21-,23-,24-,25-/m0/s1 [(3R,4S,4aS,8aS)-1-acetyloxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate 422.3 102484307 BXGC0035127 Polygalytol C6H12O5 MPCAJMNYNOGXPB-JGWLITMVSA-N OC[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1 (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol 164.07 11829766 BXGC0035128 PhysalinL C28H32O10 CUSXWWXXAPEFHY-HRLARMCRSA-N O[C@@H]1C=C2C=CCC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)[C@H]1C)C InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27-,28+/m1/s1 528.2 91885167 BXGC0035129 chamaechromone C30H22O10 KLKLIUIRQAMTAJ-UHFFFAOYSA-N Oc1ccc(cc1)C(C(c1coc2c(c1=O)c(O)cc(c2)O)C(=O)c1c(O)cc(cc1O)O)c1ccc(cc1)O InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)25(15-3-7-17(32)8-4-15)26(30(39)27-21(35)9-18(33)10-22(27)36)20-13-40-24-12-19(34)11-23(37)28(24)29(20)38/h1-13,25-26,31-37H 3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxychromen-4-one 542.12 12084958 BXGC0035130 Taxuspine P C41H55NO13 WKBGGGLQBJFAIE-TYSRQZBFSA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=C([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)(C1(C)C)O)C)OC(=O)C)C InChI=1S/C41H55NO13/c1-21-31(55-34(48)19-30(42(11)12)28-16-14-13-15-17-28)20-33(51-24(4)44)40(10)35(21)36(52-25(5)45)29-18-32(50-23(3)43)22(2)41(49,39(29,8)9)38(54-27(7)47)37(40)53-26(6)46/h13-17,29-31,33,35-38,49H,1,18-20H2,2-12H3/t29-,30+,31-,33-,35-,36 769.37 5321757 BXGC0035131 alisol B 23-acetate C32H50O5 NLOAQXKIIGTTRE-CXWFPJGHSA-N CC(=O)OC(C1OC1(C)C)CC(C1=C2C[C@H](O)C3[C@]([C@]2(CC1)C)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18?,22-,23?,24?,26?,27?,30-,31-,32-/m0/s1 [1-(3,3-dimethyloxiran-2-yl)-3-[(8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate 514.37 3084460 BXGC0035132 n.a C26H28O14 CHFRWKVICNHHDN-NQMVIOCRSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccccc2)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)CO)O)O InChI=1S/C26H28O14/c27-8-14-17(31)20(34)25(37-14)39-23-15(9-28)38-26(21(35)19(23)33)40-24-18(32)16-12(30)6-11(29)7-13(16)36-22(24)10-4-2-1-3-5-10/h1-7,14-15,17,19-21,23,25-31,33-35H,8-9H2/t14-,15+,17+,19+,20-,21+,23+,25+,26-/m1/s1 564.15 BXGC0035133 6,9-Heptadecadiene C17H32 AGMLTHHZJKHNLS-OJWGMWDRSA-N CCCCCCC/C=C/C/C=C/CCCCC InChI=1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h11,13,16-17H,3-10,12,14-15H2,1-2H3/b13-11+,17-16+ (6E,9E)-heptadeca-6,9-diene 236.25 5365698 BXGC0035134 n.a C19H26O4 CDNUINONZTWWCE-YPAUPYOHSA-N CC[C@@H](C=C(/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)O)(C)O)C)C InChI=1S/C19H26O4/c1-5-12(2)8-13(3)6-7-15-9-14-10-17(20)19(4,22)18(21)16(14)11-23-15/h6-10,12,16,18,21-22H,5,11H2,1-4H3/b7-6+,13-8?/t12-,16-,18+,19-/m0/s1 318.18 BXGC0035135 n.a C15H20Br2O2 MALGKLBGBZTMPV-JLMGLMJCSA-N CC/C=C/C[C@H]([C@@H]1O[C@H]2[C@@H](C1)O[C@@H](C2)C=C=CBr)Br InChI=1S/C15H20Br2O2/c1-2-3-4-7-12(17)13-10-15-14(19-13)9-11(18-15)6-5-8-16/h3-4,6,8,11-15H,2,7,9-10H2,1H3/b4-3+/t5-,11-,12-,13-,14-,15-/m1/s1 389.98 BXGC0035136 n.a C21H36O7 MMUCMYZIERHHHU-MBICFKORSA-N OC[C@H]1O[C@@H](O[C@]2(C)CC[C@H]([C@H]3[C@H]2CC[C@@H]3C(=O)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O7/c1-10(2)12-7-8-21(4,14-6-5-13(11(3)23)16(12)14)28-20-19(26)18(25)17(24)15(9-22)27-20/h10,12-20,22,24-26H,5-9H2,1-4H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-,21+/m0/s1 400.25 BXGC0035137 N-Deacetylranaconitine C30H42N2O8 XQLNSFNGDUVVBU-JLUYQVTISA-N CCN1C[C@@]2(CCC(C34C1[C@@](O)(C[C@H]23)[C@@]1([C@@]2([C@H]4C[C@@H](C2OC)[C@H](C1)OC)O)O)OC)OC(=O)c1ccccc1N InChI=1S/C30H42N2O8/c1-5-32-15-26(40-24(33)16-8-6-7-9-18(16)31)11-10-22(38-3)29-20-12-17-19(37-2)13-28(35,30(20,36)23(17)39-4)27(34,25(29)32)14-21(26)29/h6-9,17,19-23,25,34-36H,5,10-15,31H2,1-4H3/t17-,19+,20+,21-,22?,23?,25?,26-,27+,28+,29?,30+/m1/s1 558.29 5316374 BXGC0035138 Cynarascoloside A C21H32O9 BOYYQYRAKVYWCI-JSBOQLKZSA-N OC[C@H]1O[C@@H](O[C@H]2CC(=C)[C@H]3[C@@H]([C@@H]4[C@@H]2[C@H](C)C(=O)O4)[C@@H]([C@@H](C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h8-19,21-26H,1,4-6H2,2-3H3/t8-,9+,10+,11-,12+,13-,14+,15-,16-,17+,18-,19-,21-/m1/s1 (3S,3aR,4S,6aR,8R,9S,9aR,9bR)-8-hydroxy-3,9-dimethyl-6-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one 428.2 44144276 CHEMBL1882861 BXGC0035139 Pongamol C18H14O4 IHWPQGIYXJKCOV-PTNGSMBKSA-N COc1c(ccc2c1cco2)C(=O)/C=C(/c1ccccc1)\O InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11- (Z)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one 294.09 5320675 CHEMBL458131 BXGC0035140 Cleroindicin B C8H14O3 QLSFMYCHPVOSCD-UHFFFAOYSA-N OCCC1(O)CCC(=O)CC1 InChI=1S/C8H14O3/c9-6-5-8(11)3-1-7(10)2-4-8/h9,11H,1-6H2 4-hydroxy-4-(2-hydroxyethyl)cyclohexan-1-one 158.09 184824 BXGC0035141 Vellerol C15H22O2 VLSLDDINWGVCNM-MISXGVKJSA-N O=CC1=C[C@H](C)[C@@H]2[C@H](C=C1CO)CC(C2)(C)C InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8,10-11,14,17H,6-7,9H2,1-3H3/t10-,11+,14+/m0/s1 (3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulene-6-carbaldehyde 234.16 180721 CHEMBL479504 BXGC0035142 11-hydroxy sclerosporin C15H22O3 GOAYTHWKOQUNGK-DRZSPHRISA-N CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(O)(C)C)C(=O)O InChI=1S/C15H22O3/c1-9-4-5-10-11(14(16)17)6-7-13(12(10)8-9)15(2,3)18/h6,8,10,12-13,18H,4-5,7H2,1-3H3,(H,16,17)/t10-,12-,13-/m0/s1 (4S,4aS,8aR)-4-(2-hydroxypropan-2-yl)-6-methyl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid 250.16 45380213 CHEMBL1087162 BXGC0035143 corynoxine C22H28N2O4 DAXYUDFNWXHGBE-NRAMRBJXSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22+/m1/s1 methyl (E)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 384.2 10475115 CHEMBL1909424 BXGC0035144 Antiarolaldehyde C10H12O5 UZKDLTZUNKKEGE-UHFFFAOYSA-N COc1cc(O)c(c(c1OC)OC)C=O InChI=1S/C10H12O5/c1-13-8-4-7(12)6(5-11)9(14-2)10(8)15-3/h4-5,12H,1-3H3 6-hydroxy-2,3,4-trimethoxybenzaldehyde 212.07 5319402 BXGC0035145 Aquilarisinin C25H30O14 YMHIRYPMSJBRLU-LCYNERNBSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C25H30O14/c1-9-17(30)19(32)21(34)24(36-9)39-23-15(8-26)38-25(22(35)20(23)33)37-14-7-12(28)6-13(29)16(14)18(31)10-2-4-11(27)5-3-10/h2-7,9,15,17,19-30,32-35H,8H2,1H3/t9-,15+,17-,19+,20+,21+,22+,23+,24-,25+/m0/s1 [2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-(4-hydroxyphenyl)methanone 554.16 101784424 BXGC0035146 Soyasaponin V C48H78O19 WFRQIKSNAYYUJZ-IBZZQLSVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)OC2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-5 (2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trih 958.51 9876351 BXGC0035147 quadrangularic acid J C31H50O5 CJMHKPWFQAETJT-JPBBCIATSA-N COC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C)(C)C InChI=1S/C31H50O5/c1-19(9-8-13-26(2,3)36-7)20-12-14-28(5)21-10-11-22-29(6,25(34)35)23(32)17-24(33)31(22)18-30(21,31)16-15-27(20,28)4/h8,13,19-24,32-33H,9-12,14-18H2,1-7H3,(H,34,35)/b13-8+/t19-,20-,21+,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1 502.37 10815332 CHEMBL472834 BXGC0035148 NEPHELIOSIDE I C46H76O15 JBHHSGRRSOLJHT-NSAGBCCDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H76O15/c1-41(2)14-16-46(22-48)17-15-44(6)23(24(46)18-41)8-9-29-43(5)12-11-30(42(3,4)28(43)10-13-45(29,44)7)59-40-37(61-39-35(55)33(53)32(52)27(19-47)58-39)36(26(50)21-57-40)60-38-34(54)31(51)25(49)20-56-38/h8,24-40,47-55H,9-22H2,1-7H3/t24-,25- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-y 868.52 21575015 CHEMBL488528 BXGC0035149 (1R,2R,4S)-8-(beta-D-Glucopyranosyloxy)-p-menthane-1,2-diol C16H30O8 RPCUMNYZTIHHPA-CQXYJALYSA-N OC[C@H]1O[C@@H](OC([C@H]2CC[C@@]([C@@H](C2)O)(C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O8/c1-15(2,8-4-5-16(3,22)10(18)6-8)24-14-13(21)12(20)11(19)9(7-17)23-14/h8-14,17-22H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,13+,14-,16+/m0/s1 (2S,3R,4S,5S,6R)-2-[2-[(1S,3R,4R)-3,4-dihydroxy-4-methylcyclohexyl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 350.19 21593216 BXGC0035150 Propyl 2-methylbutanoate C8H16O2 TZFQMSDUSOTCJC-UHFFFAOYSA-N CCCOC(=O)C(CC)C InChI=1S/C8H16O2/c1-4-6-10-8(9)7(3)5-2/h7H,4-6H2,1-3H3 propyl 2-methylbutanoate 144.12 162239 BXGC0035151 n.a C7H14NO2 OPKNWNPCAQNKTI-LURJTMIESA-N OC(=O)[C@@H]1CCC[N]1(C)C InChI=1S/C7H14NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1 144.1 BXGC0035152 n.a C13H20O2 GBUDXEBRIWMUIF-OQCKYNKVSA-N O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)C=C(C2)C(=O)C InChI=1S/C13H20O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11-12,15H,4-6H2,1-3H3/t8-,11+,12-,13+/m0/s1 208.15 BXGC0035153 n.a C15H22O4 ZIHZXANXJPKCTM-QWHCGFSZSA-N CC[C@@H](c1ccc2c(c1CO)O[C@H](C2)C(O)(C)C)O InChI=1S/C15H22O4/c1-4-12(17)10-6-5-9-7-13(15(2,3)18)19-14(9)11(10)8-16/h5-6,12-13,16-18H,4,7-8H2,1-3H3/t12-,13+/m0/s1 266.15 BXGC0035154 n.a C40H68O12 IIDBNUSXRHVSNX-WQMWQZPESA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@@H]1CC[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C40H68O12/c1-20(2)9-8-14-40(7,52-36-34(48)32(46)31(45)27(51-36)19-50-35-33(47)30(44)26(42)18-49-35)23-13-16-39(6)29(23)25(41)17-24-21-10-11-28(43)37(3,4)22(21)12-15-38(24,39)5/h9,21-36,41-48H,8,10-19H2,1-7H3/t21-,22+,23-,24+,25+,26+,27+,28-,29-,3 740.47 BXGC0035155 28-deacetylbelamcandal C30H46O5 XVFORSWJIMCHND-ADWNQYOQSA-N OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@]21CC[C@H]([C@H]2O)/C(=C\C=C\C(=C)CCC=C(C)C)/CO)(C)O InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28+,29-,30-/m0/s1 (2Z)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal 486.33 6440311 BXGC0035156 Cymarine C30H44O9 XQCGNURMLWFQJR-MNQNIPRDSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(C2)(O)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20?,21?,22?,23+,25+,26+,27?,28+,29?,30?/m1/s1 (3S,10S)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 548.3 17750997 BXGC0035157 dehydrooxoperezinone C15H14O4 AGQMXCDPDAUABZ-UHFFFAOYSA-N O=C1C(=C2OC(c3c2c(C1=O)c(C)cc3O)(C)C)C InChI=1S/C15H14O4/c1-6-5-8(16)11-10-9(6)13(18)12(17)7(2)14(10)19-15(11,3)4/h5,16H,1-4H3 258.09 621021 CHEMBL526125 BXGC0035158 Falcatin B C31H50O4 XJPMFFHICGRTLK-OMQXPBKESA-N CO[C@@H]1O[C@@H]2C[C@@]1(C)C[C@@H]1[C@@]2(C)CC[C@@]2(C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@]2(C)CO)O)C InChI=1S/C31H50O4/c1-26-16-20-19-8-9-22-28(3)12-11-23(33)29(4,18-32)21(28)10-13-31(22,6)30(19,5)15-14-27(20,2)24(17-26)35-25(26)34-7/h8,20-25,32-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+,30+,31+/m0/s1 486.37 44253989 BXGC0035159 Fruticoside E C37H58O9 LOHRCIAMXCCSQS-RTWLVPPYSA-N CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@]4([C@H](C3=CC[C@H]2[C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C)CC[C@@H]4[C@H](C(=O)O)CCC(=C)C(C)C)C InChI=1S/C37H58O9/c1-18(2)19(3)9-10-24(34(42)43)27-14-13-26-23-11-12-25-20(4)33(46-35-32(41)31(40)30(39)21(5)44-35)29(45-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,43)/t20-,21-,24+,25-,26-,27+,28- (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-acetyloxy-4,10,13-trimethyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid 646.41 53355794 CHEMBL1782594 BXGC0035160 3,4-Dehydrolycopen-16-al C40H52O FPLASDSFNINBIY-GLXXQTDRSA-N O=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)\C)/C)/C)/C)/C InChI=1S/C40H52O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-20,22-32H,12,21H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,30-17+,34-19+,35-20+,36-24-,37-25+,38-26+,39-29+,40-3 (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaenal 548.4 10128841 BXGC0035161 Kuwanon P C34H30O9 XXJUQSKFSBZHBZ-RITDYXHFSA-N Oc1cc(/C=C/c2cc(c(cc2O)O)[C@H]2C=C(C)C[C@H]([C@@H]2C(=O)c2ccc(cc2O)O)c2ccc(cc2O)O)cc(c1)O InChI=1S/C34H30O9/c1-17-8-27(24-6-4-20(35)14-30(24)40)33(34(43)25-7-5-21(36)15-31(25)41)28(9-17)26-12-19(29(39)16-32(26)42)3-2-18-10-22(37)13-23(38)11-18/h2-7,9-16,27-28,33,35-42H,8H2,1H3/b3-2+/t27-,28+,33-/m0/s1 (2,4-dihydroxyphenyl)-[(1S,2S,6R)-6-(2,4-dihydroxyphenyl)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,4-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone 582.19 21632940 BXGC0035162 Dehydromarmeline C22H25NO2 GDBYZGRXGDJMHH-JLHYYAGUSA-N OC(=NCCc1ccc(cc1)OCC=C(C)C)/C=C/c1ccccc1 InChI=1S/C22H25NO2/c1-18(2)15-17-25-21-11-8-20(9-12-21)14-16-23-22(24)13-10-19-6-4-3-5-7-19/h3-13,15H,14,16-17H2,1-2H3,(H,23,24)/b13-10+ (E)-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide 335.19 44579696 CHEMBL522648 BXGC0035163 isopimarate C20H30O2 MXYATHGRPJZBNA-AEOXZHQRSA-M C=C[C@@]1(C)CC[C@H]2C(=CCC3[C@]2(C)CCC[C@@]3(C)C(=O)[O-])C1 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16?,18-,19+,20+/m0/s1 (1R,4aR,4bS,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate 301.22 25201251 BXGC0035164 (E)-3-(6-O-Galloyl-beta-D-glucopyranosyloxy)stilbene-3',4',5-triol C27H26O13 HZCOWROLPVDVCR-XMPPFBFMSA-N Oc1cc(cc(c1)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H26O13/c28-15-5-13(2-1-12-3-4-17(29)18(30)7-12)6-16(10-15)39-27-25(36)24(35)23(34)21(40-27)11-38-26(37)14-8-19(31)22(33)20(32)9-14/h1-10,21,23-25,27-36H,11H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1 [(2R,3S,4S,5R,6S)-6-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 558.14 11656956 BXGC0035165 n.a C47H32O30 VXVQHKNGDGHVCA-HMUAPRJWSA-N O[C@@H]1[C@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(Oc3c(cc(c(c3O)O)O)C(=O)O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)[C@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C47H32O30/c48-15-1-9(2-16(49)27(15)54)42(66)77-47-36(63)40-39(75-45(69)12-5-20(53)38-26(12)25-11(44(68)74-38)4-18(51)29(56)33(25)60)22(73-47)8-71-43(67)10-3-17(50)28(55)32(59)23(10)24-13(46(70)76-40)7-21(31(58)34(24)61)72-37-14(41(64)65)6-19(52)3 1076.1 BXGC0035166 6,7-Dehydroartemisinic acid C15H20O2 TYEINKOPUFHKES-PWSUYJOCSA-N CC1=CC2=C(CC[C@H]([C@@H]2CC1)C)C(=C)C(=O)O InChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12H,3-7H2,1-2H3,(H,16,17)/t10-,12+/m1/s1 2-[(4R,4aS)-4,7-dimethyl-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]prop-2-enoic acid 232.15 11424773 BXGC0035167 n.a C29H44O5 BGEBMNJNYRCNCU-RJOSHMCCSA-N CC(C1CCC2([C@]1(C)CC(=O)C13[C@H]2CC[C@]2(C3CC[C@@H]([C@@H]2C)O)OC1)C)CC/C=C(/C(=O)O)\C InChI=1S/C29H44O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-23,30H,6-7,9-16H2,1-5H3,(H,32,33)/b18-8+/t17?,19-,20?,21-,22-,23?,26?,27+,28?,29-/m0/s1 472.32 5321332 BXGC0035168 n.a C40H50O20 OQCRMRUPRKFSAM-MYUBVCSHSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)OC(=O)C)O InChI=1S/C40H50O20/c1-15(2)6-11-20-23(56-39-31(50)29(48)27(46)24(13-41)57-39)12-21(43)25-28(47)36(34(58-35(20)25)18-7-9-19(52-5)10-8-18)60-40-32(51)37(33(16(3)54-40)55-17(4)42)59-38-30(49)26(45)22(44)14-53-38/h6-10,12,16,22,24,26-27,29-33,37-41,43-46,48-5 850.29 BXGC0035169 n.a C20H26O5 XYAOXXDJOGJSPN-ROGSYPLPSA-N C/C=C(\C(=O)O[C@@H]1c2c(C)coc2[C@@H]([C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)O)/C InChI=1S/C20H26O5/c1-6-10(2)19(23)25-18-14-11(3)9-24-17(14)16(22)15-13(21)8-7-12(4)20(15,18)5/h6,9,12,15-16,18,22H,7-8H2,1-5H3/b10-6-/t12-,15+,16+,18+,20+/m0/s1 346.18 BXGC0035170 cis-1-Ethyl-2-methylcyclopropane C6H12 SAHWBARCQUAFSM-NTSWFWBYSA-N CC[C@@H]1C[C@@H]1C InChI=1S/C6H12/c1-3-6-4-5(6)2/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1 (1R,2S)-1-ethyl-2-methylcyclopropane 84.09 21572745 BXGC0035171 n.a C65H58O32 XIROHVIWMDGOFO-XZTZFTRKSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)O[C@@H]([C@@H]([C@@H]2c1c(OC(=O)C)cc(c2c1O[C@H](c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)[C@@H](C2)OC(=O)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C InChI=1S/C65H58O32/c1-25(66)81-42-21-45(83-27(3)68)55-46(22-42)95-59(40-17-50(87-31(7)72)62(92-36(12)77)51(18-40)88-32(8)73)64(94-38(14)79)57(55)56-47(84-28(4)69)24-44(82-26(2)67)43-23-54(96-65(80)41-19-52(89-33(9)74)63(93-37(13)78)53(20-41)90-34(10)75)58 1350.29 BXGC0035172 n.a C35H28O22 YLHKRZUROLLGIA-KOHFBFHBSA-N OC[C@H]1C[C@H](OC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O)O)[C@@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O InChI=1S/C35H28O22/c36-7-9-3-18(55-33(51)8-1-13(37)22(42)17(2-8)54-29-12(32(49)50)6-16(40)25(45)28(29)48)30-31(21(9)41)57-35(53)11-5-15(39)24(44)27(47)20(11)19-10(34(52)56-30)4-14(38)23(43)26(19)46/h1-2,4-6,9,18,21,30-31,36-48H,3,7H2,(H,49,50)/t9-,18+,21- 800.11 BXGC0035173 Hierochin B C21H24O6 IATWXYMZKVGQLC-WXVIEYATSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)OC InChI=1S/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+/t16-,20+/m0/s1 (E)-3-[(2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol 372.16 10339234 CHEMBL2368657 BXGC0035174 Catechin-(4Alpha->6)-Catechin C30H26O12 GMISZFQPFDAPGI-ZBRHZRBFSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 474540 CHEMBL502984 BXGC0035175 Vachanic Acid Methylester C16H26O3 PMRPCJXLEQCTBH-RRCSTGOVSA-N COC(=O)C(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C InChI=1S/C16H26O3/c1-11(14(17)19-4)12-6-9-15(2)7-5-8-16(3,18)13(15)10-12/h12-13,18H,1,5-10H2,2-4H3/t12-,13-,15-,16-/m1/s1 methyl 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate 266.19 181463 CHEMBL272639 BXGC0035176 Methyl 1-Formyloxy-4'-Demethoxy-3',4'-Methylenedioxyrocaglate C29H26O10 XKYRDXZNJADCQR-IDAMAFBJSA-N O=CO[C@@H]1[C@H](C(=O)OC)[C@H]([C@]2([C@]1(O)c1c(OC)cc(cc1O2)OC)c1ccc2c(c1)OCO2)c1ccccc1 InChI=1S/C29H26O10/c1-33-18-12-21(34-2)25-22(13-18)39-29(17-9-10-19-20(11-17)38-15-37-19)24(16-7-5-4-6-8-16)23(27(31)35-3)26(36-14-30)28(25,29)32/h4-14,23-24,26,32H,15H2,1-3H3/t23-,24-,26-,28+,29+/m1/s1 methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-formyloxy-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 534.15 10721063 CHEMBL2331811 BXGC0035177 n.a C32H52O3 BSEZSGNYRAQMJE-UPOUNKDHSA-N CC(=O)O[C@H]1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C32H52O3/c1-20-26(34)22(35-21(2)33)18-24-29(20,6)11-10-23-30(24,7)15-17-32(9)25-19-27(3,4)12-13-28(25,5)14-16-31(23,32)8/h20,22-25H,10-19H2,1-9H3/t20-,22-,23-,24+,25+,28+,29+,30+,31+,32-/m0/s1 [(2S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-3-oxo-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl] acetate 484.39 14465799 BXGC0035178 n.a C37H38N2O6 VPZDOTDOKSWSKL-GDLZYMKVSA-N COC1=C2OCc3ccc(cc3)C[C@H]3N(C)CCc4c3c(Oc3ccc(CC5=C(C(=C1)CCN5)C2=O)cc3)c(OC)c(c4)OC InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,38H,13-18,21H2,1-4H3/t29-/m1/s1 606.27 BXGC0035179 n.a C21H32O3 YTLCFXIFEIWKEL-WHCUZVCWSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@@H]3O)C InChI=1S/C21H32O3/c1-13-14-6-7-16-19(2)9-5-10-20(3,18(23)24-4)15(19)8-11-21(16,12-14)17(13)22/h14-17,22H,1,5-12H2,2-4H3/t14-,15+,16+,17+,19-,20-,21-/m1/s1 332.24 46233456 CHEMBL605767 BXGC0035180 Preaustinoid A C26H36O6 IRPHRMHQEPXQQF-RFMSQVAGSA-N COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@](C1=C)(C)C[C@@H]1[C@]2(C)CC[C@H]2[C@@]1(C)CCC(=O)C2(C)C InChI=1S/C26H36O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1 444.25 57398141 50355788 CHEMBL1911626 BXGC0035181 Des-O-methyllasiodiplodin C15H20O4 CSPXAUIPCGDIQH-UHFFFAOYSA-N Oc1cc2CCCCCCCCOC(=O)c2c(c1)O InChI=1S/C15H20O4/c16-12-9-11-7-5-3-1-2-4-6-8-19-15(18)14(11)13(17)10-12/h9-10,16-17H,1-8H2 13,15-dihydroxy-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 264.14 5316596 CHEMBL1669771 BXGC0035182 11alpha,13-Dihydroxyxanthatin C15H20O5 JMWTXWWQGSJXAM-WNSJDEPSSA-N OC[C@]1(O)C(=O)O[C@@H]2[C@@H]1CC=C([C@H](C2)C)/C=C/C(=O)C InChI=1S/C15H20O5/c1-9-7-13-12(15(19,8-16)14(18)20-13)6-5-11(9)4-3-10(2)17/h3-5,9,12-13,16,19H,6-8H2,1-2H3/b4-3+/t9-,12-,13-,15+/m0/s1 (3S,3aS,7S,8aS)-3-hydroxy-3-(hydroxymethyl)-7-methyl-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one 280.13 100937080 BXGC0035183 (S)-3,4-dihydroxyphenyllactate C9H10O5 PAFLSMZLRSPALU-QMMMGPOBSA-M OC(=O)[C@H](Cc1ccc(c(c1)O)[O-])O InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1/t8-/m0/s1 (2S)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate 197.04 25202033 BXGC0035184 23-Hydroxy Betulic Acid C30H48O4 HXWLKAXCQLXHML-WGOZWDAUSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 472.36 21672692 23209 CHEMBL251308 BXGC0035185 n.a C17H20O9 VTMFDSJJVNQXLT-RYPCIWMOSA-N COc1cc(C=CC(=O)O[C@@H]2[C@H](O)C[C@@](C[C@H]2O)(O)C(=O)O)ccc1O InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/t11-,12-,15-,17+/m1/s1 368.11 BXGC0035186 6,7-dihydroxy-2-methoxy-1,4-phenanthrenedione C15H10O5 PFKNMJHZSFZCQK-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)ccc1c2cc(O)c(c1)O InChI=1S/C15H10O5/c1-20-13-6-12(18)14-8(15(13)19)3-2-7-4-10(16)11(17)5-9(7)14/h2-6,16-17H,1H3 270.05 135520438 CHEMBL486392 BXGC0035187 n.a C27H34O11 PGDJCLDVQNXSOE-VIXPXWHPSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2CC=C(C)C)O[C@@H]([C@H]([C@H]3O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O11/c1-12(2)4-9-15-16(36-27-24(34)22(32)20(30)18(11-28)37-27)10-17(35-3)19-21(31)23(33)25(38-26(15)19)13-5-7-14(29)8-6-13/h4-8,10,18,20-25,27-34H,9,11H2,1-3H3/t18-,20-,21+,22+,23+,24-,25-,27-/m1/s1 534.21 BXGC0035188 desfurano-6alpha-hydroxyazadiradione C24H32O5 HKVOPFDXIGAKHQ-CXCOWLLISA-N CC(=O)O[C@@H]1[C@H](O)[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)C[C@]1(C)CC3)(C)C=CC(=O)C2(C)C InChI=1S/C24H32O5/c1-13(25)29-20-18(28)19-21(2,3)17(27)8-10-23(19,5)15-7-9-22(4)12-14(26)11-16(22)24(15,20)6/h8,10-11,15,18-20,28H,7,9,12H2,1-6H3/t15-,18-,19+,20-,22+,23-,24-/m1/s1 400.22 21592304 CHEMBL491380 BXGC0035189 Biisocrotyl C8H14 DZPCYXCBXGQBRN-UHFFFAOYSA-N CC(=CC=C(C)C)C InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3 2,5-dimethylhexa-2,4-diene 110.11 12992 BXGC0035190 Ulugbekic acid C18H16O6 SPTDWMUCTKUJRO-GBEJEUBCSA-N OC(=O)/C(=C\Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C18H16O6/c19-14-7-3-11(9-16(14)21)1-5-13(18(23)24)6-2-12-4-8-15(20)17(22)10-12/h1,3-10,19-22H,2H2,(H,23,24)/b5-1+,13-6- (Z)-4-(3,4-dihydroxyphenyl)-2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]but-2-enoic acid 328.09 101967040 BXGC0035191 epicoccolide A C18H14O9 VFBCGYVZJVAFIO-AEFFLSMTSA-N O=Cc1c2[C@H]3O[C@@H](Oc2c(c(c1C)O)O)c1c(C3=O)c(C)c(c(c1O)O)O InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)7-5(2)11(21)14(24)12(22)9(7)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m1/s1 374.06 71732639 BXGC0035192 n.a C42H72O14 GOJQRQRGOPNVNG-BNBANAAESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]([C@H](/C=C/C(O)(C)C)O)(O)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-20-29(46)31(48)33(50)35(53-20)56-34-32(49)30(47)23(19-43)54-36(34)55-28-14-16-39(6)24-11-10-21-22(42(9,52)26(44)13-15-37(2,3)51)12-17-40(21,7)41(24,8)27(45)18-25(39)38(28,4)5/h13,15,20-36,43-52H,10-12,14,16-19H2,1-9H3/b15-13+/t20-,21 800.49 BXGC0035193 n.a C52H50O24 OPFQSZOOQQSBSY-LPYGWVKFSA-N COc1c(OC(=O)C)cc(cc1OC(=O)C)[C@H]1Oc2c(C[C@@H]1OC(=O)C)c(OC(=O)C)cc(c2[C@@H]1c2c(cc(cc2OC(=O)C)OC(=O)C)O[C@@H]([C@H]1OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC)OC(=O)C InChI=1S/C52H50O24/c1-21(53)65-33-17-36(67-23(3)55)44-37(18-33)75-48(32-15-41(71-27(7)59)51(64-12)42(16-32)72-28(8)60)52(74-30(10)62)46(44)45-38(68-24(4)56)20-35(66-22(2)54)34-19-43(73-29(9)61)47(76-49(34)45)31-13-39(69-25(5)57)50(63-11)40(14-31)70-26(6)5 1058.27 BXGC0035194 aspafilioside B C43H70O15 LGUTXUSCHKEEJA-BFTDEGHSSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@H]1C[C@@H](O)[C@H]([C@H](O1)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C43H70O15/c1-20-7-12-43(54-16-20)21(2)33-30(58-43)14-26-24-6-5-22-13-23(8-10-41(22,3)25(24)9-11-42(26,33)4)55-32-15-27(44)38(57-40-37(50)35(48)29(46)18-52-40)31(56-32)19-53-39-36(49)34(47)28(45)17-51-39/h20-40,44-50H,5-19H2,1-4H3/t20-,21-,22+,23- 826.47 44445744 CHEMBL400900 BXGC0035195 n.a C27H42O4 WOJKRRDDERNLBU-ICNFTPFPSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC(=O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3)O)C InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-,26+,27-/m1/s1 430.31 BXGC0035196 n.a C15H26O3 KJYMNPLQWSOOKV-XETPBLJFSA-N C=C[C@](CC/C=C(/COC(=O)CC(C)C)\C)(O)C InChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3/b13-8+/t15-/m1/s1 254.19 BXGC0035197 Acetyl-11-Keto-Beta-Boswellic Acid C32H48O5 HMMGKOVEOFBCAU-BCDBGHSCSA-N CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid 512.35 11168203 AF7 50241262 CHEMBL237111 BXGC0035198 galanolactone C20H30O3 MBPTXJNHCBXMBP-SDIIOJARSA-N O=C1OCC/C/1=C\C[C@H]1[C@]2(CC[C@@H]3[C@]1(C)CCCC3(C)C)OC2 InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20+/m0/s1 (3E)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one 318.22 11141699 BXGC0035199 Andrographiside C26H40O10 VUEPOIYXKZTLMD-ANZZXSATSA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3C/C=C/2\[C@H](O)COC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 512.26 44593583 CHEMBL519275 BXGC0035200 2alpha-Phenyl-6-[(E)-3,7-dimethyl-2,6-octadienyl]-2,3-dihydro-5,7-dihydroxy-4H-1-benzopyran-4-one C25H28O4 OLMVUAUNXUAIHB-PFSBYRDKSA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccccc1)/CCC=C(C)C InChI=1S/C25H28O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14,22,26,28H,7,9,13,15H2,1-3H3/b17-12+/t22-/m0/s1 (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one 392.2 44444915 CHEMBL254612 BXGC0035201 Quinidine C20H24N2O2 LOUPRKONTZGTKE-LHHVKLHASA-N C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol 324.18 441074 DB00908 QDN 50121975 CHEMBL1294 BXGC0035202 L-Selenocystathionine C7H14N2O4Se ZNWYDQPOUQRDLY-WHFBIAKZSA-N N[C@H](C(=O)O)CC[Se]C[C@@H](C(=O)O)N InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 (2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]selanylbutanoate 270.01 441455 BXGC0035203 n.a C15H20O4 WMVRNUCMFRNMFV-CRNGDVAFSA-N C/C/1=C\[C@@H](O)[C@H]2[C@H](C[C@@]3([C@H](CC1)O3)C)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-5-12-15(3,19-12)7-11-13(10(16)6-8)9(2)14(17)18-11/h6,10-13,16H,2,4-5,7H2,1,3H3/b8-6+/t10-,11+,12+,13+,15-/m1/s1 264.14 BXGC0035204 VERATROSINE C33H49NO7 WXQHVBNTINGJJR-NIFRNHPISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3Cc3c4ccc(c3C)[C@@H]([C@@H]3NC[C@H](C[C@H]3O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16-,18-,20-,23-,25-,26+,27+,28-,29+,30-,31+,32+,33-/m0/ (2R,3R,4S,5S,6R)-2-[[(3S,6aR,11aS,11bR)-9-[(1S)-1-[(2S,3R,5S)-3-hydroxy-5-methylpiperidin-2-yl]ethyl]-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 571.35 23616879 BXGC0035205 n.a C29H46O5 ASOJSYCLDMSCAP-NGWQESMRSA-N CC[C@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@H]2CC(=O)[C@]2([C@@H]1C[C@H](OC(=O)C)[C@@H]1[C@@H]2CO[C@@]1(C)O)C)C)C InChI=1S/C29H46O5/c1-8-25(3)11-9-12-26(4)20(25)10-13-27(5)21(26)15-23(31)28(6)18-16-33-29(7,32)24(18)19(14-22(27)28)34-17(2)30/h18-22,24,32H,8-16H2,1-7H3/t18-,19-,20+,21-,22+,24-,25+,26-,27+,28+,29+/m0/s1 474.33 BXGC0035206 Physalin B C28H30O9 HVTFEHJSUSPQBK-DNJDGUCCSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1 510.19 11613161 50378034 CHEMBL504404 BXGC0035207 10-acetoxy-8,9-epoxythymol isobutyrate C16H20O5 CHFWFMPGEYPRST-UHFFFAOYSA-N CC(=O)OCC1OC1c1ccc(cc1OC(=O)C(C)C)C InChI=1S/C16H20O5/c1-9(2)16(18)21-13-7-10(3)5-6-12(13)15-14(20-15)8-19-11(4)17/h5-7,9,14-15H,8H2,1-4H3 [2-[3-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate 292.13 129165 BXGC0035208 n.a C20H28O2 NFWKVWVWBFBAOV-HOJAQTOUSA-N OC(=O)[C@@]1(C)CCC[C@@]2([C@H]1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19+,20+/m1/s1 (1S,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 300.21 6552012 BXGC0035209 n.a C29H46O2 CJUZRVVXJPNXNH-FNDMPQOYSA-N CC(C/C=C/[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,9-10,19-20,23-27H,8,11-18H2,1-6H3/b9-7+/t20-,23-,24+,25+,26+,27+,28-,29+/m0/s1 426.35 BXGC0035210 Aristololactam GI C26H21NO6 YZHNZYNWHIMNGO-FNODVLLQSA-N COc1cc(cc(c1O)OC)[C@@H]1Oc2c(O[C@H]1C)cc1c3c2c2ccccc2cc3N=C1O InChI=1S/C26H21NO6/c1-12-24(14-9-18(30-2)23(28)19(10-14)31-3)33-25-20(32-12)11-16-21-17(27-26(16)29)8-13-6-4-5-7-15(13)22(21)25/h4-12,24,28H,1-3H3,(H,27,29)/t12-,24+/m0/s1 443.14 71573773 BXGC0035211 Thailandiol C30H48O3 ZZYMHGCHGDEWKR-LBVFNNMGSA-N CC(=CC(=O)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H48O3/c1-18(2)14-20(31)15-19(3)21-10-11-28(7)23-9-8-22-26(4,5)24(32)16-25(33)30(22)17-29(23,30)13-12-27(21,28)6/h14,19,21-25,32-33H,8-13,15-17H2,1-7H3/t19-,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1 456.36 3008858 BXGC0035212 (3Ar,7S,8As)-7-Methyl-3-Methylidene-6-[(E)-3-Oxobut-1-Enyl]-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta[B]Furan-2-One C15H18O3 RBRPTFMVULVGIC-ZTIIIDENSA-N CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1 (3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one 246.13 5281511 233119 CHEMBL404466 BXGC0035213 garcicowin D C38H48O6 AFHKVDYTQYGRHC-BLLUYHQZSA-N CC(=CC[C@@]12C(=O)C(=C3[C@](C1=O)(C[C@H]([C@@H](O3)C=C(C)C)C(=C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H48O6/c1-21(2)11-13-26-19-37-20-27(24(7)8)30(17-23(5)6)44-34(37)31(32(41)25-12-14-28(39)29(40)18-25)33(42)38(35(37)43,36(26,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,30,39-40H,7,13,16,19-20H2,1-6,8-10H3/t26-,27+,30+,37-,38-/m1/s1 600.35 46184558 CHEMBL1077026 BXGC0035214 loganin C17H26O9 KMHXLGLJTQHEIM-OUEWTLASSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1 methyl (1S,4aS,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 374.16 440906 BXGC0035215 (1S,2S,4S,8R)-p-Menthane-2,8,9-triol C10H20O3 QOYJDVFOAJUXAR-XKNYDFJKSA-N OC[C@@]([C@H]1CC[C@@H]([C@H](C1)O)C)(O)C InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8-,9-,10-/m0/s1 (2R)-2-[(1S,3S,4S)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol 188.14 21593205 BXGC0035216 Senegose O C60H74O34 VNQMKDAIXQEVQA-MHSUBQSXSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C\c1ccc(cc1)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C InChI=1S/C60H74O34/c1-26(64)81-23-37-50(89-56-47(76)44(73)41(70)34(20-61)84-56)46(75)49(78)58(86-37)90-52-51(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)45(74)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S 1338.41 10260886 BXGC0035217 n.a C12H16O5 DKHUMXGLEVQQSJ-LMLFDSFASA-N CO[C@H]1C=C([C@H]2[C@@H]1C(=CC[C@H]2O)C(=O)O)CO InChI=1S/C12H16O5/c1-17-9-4-6(5-13)10-8(14)3-2-7(11(9)10)12(15)16/h2,4,8-11,13-14H,3,5H2,1H3,(H,15,16)/t8-,9+,10-,11-/m1/s1 240.1 BXGC0035218 n.a C23H27NO2 WLBPCNCJVFINNT-BOLCCPTLSA-N O=C1C=C[C@@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@@]2(C)c2[nH]c3c(c2C1)cccc3)C InChI=1S/C23H27NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,10-11,14,24,26H,9,12-13H2,1-4H3/t14-,21-,22-,23+/m0/s1 349.2 BXGC0035219 (S)-4-Oxo-3-methyl-4-(2,3-dihydroxyphenyl)butyric acid C11H12O5 SGNALGPYOOQHOT-LURJTMIESA-N OC(=O)C[C@@H](C(=O)c1cccc(c1O)O)C InChI=1S/C11H12O5/c1-6(5-9(13)14)10(15)7-3-2-4-8(12)11(7)16/h2-4,6,12,16H,5H2,1H3,(H,13,14)/t6-/m0/s1 (3S)-4-(2,3-dihydroxyphenyl)-3-methyl-4-oxobutanoic acid 224.07 92468469 BXGC0035220 1-(4-Methoxyphenyl)-1,2-propanediol C10H14O3 MRDZSBVJWOXBRW-GMSGAONNSA-N COc1ccc(cc1)[C@@H]([C@H](O)C)O InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3/t7-,10-/m1/s1 (1S,2R)-1-(4-methoxyphenyl)propane-1,2-diol 182.09 9799167 BXGC0035221 3'-Hydroxy-8-O-methylretusin C17H14O6 YYWSNCLFZSMGCM-UHFFFAOYSA-N COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2OC)O InChI=1S/C17H14O6/c1-21-14-6-3-9(7-13(14)19)11-8-23-16-10(15(11)20)4-5-12(18)17(16)22-2/h3-8,18-19H,1-2H3 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-methoxychromen-4-one 314.08 44257262 CHEMBL465572 BXGC0035222 n.a C17H21NO5 YDHBKYCFICHVSW-AADNMHCOSA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3CC[C@@H]([C@H]4O)O InChI=1S/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/t11-,13+,16+,17-/m0/s1 319.14 BXGC0035223 n.a C38H34O18 IJVZAWXMSBYNOA-QIQBJWHXSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c3O)O)O)O InChI=1S/C38H34O18/c1-12-26(42)25-18(39)10-21(14-4-6-15(51-3)7-5-14)53-34(25)13(2)33(12)56-38-32(48)31(47)35-22(54-38)11-52-36(49)16-8-19(40)27(43)29(45)23(16)24-17(37(50)55-35)9-20(41)28(44)30(24)46/h4-9,21-22,31-32,35,38,40-48H,10-11H2,1-3H3/t21-,22+,31 778.17 11967161 CHEMBL448979 BXGC0035224 5alpha-androstane-3beta,7beta,17beta-triol C19H32O3 UFGLFVVFQFFPSV-ZWPGJAPDSA-N O[C@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)O)C InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16+,17+,18+,19+/m1/s1 (3S,5R,7S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol 308.24 68995028 BXGC0035225 2,4,8-trihydroxy-1-(3-methylbut-2-enyl)xanthen-9-one C18H16O5 DLDSNYULQYVJNR-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1c(=O)c1c(o2)cccc1O)O)C InChI=1S/C18H16O5/c1-9(2)6-7-10-12(20)8-13(21)18-15(10)17(22)16-11(19)4-3-5-14(16)23-18/h3-6,8,19-21H,7H2,1-2H3 2,4,8-trihydroxy-1-(3-methylbut-2-enyl)xanthen-9-one 312.1 5493672 BXGC0035226 Betulinic Acid C30H48O3 QGJZLNKBHJESQX-FZFNOLFKSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 456.36 64971 23208 CHEMBL269277 BXGC0035227 n.a C34H34N4O4 HGXFBVDWWKPUKZ-UJJXFSCMSA-N C=CC1=C(C)/C/2=C/C3=N/C(=C\c4[nH]c(/C=c/5\[nH]/c(=C\C1=N2)/c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)/C(=C3C=C)C InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,37-38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16 562.26 BXGC0035228 3-Bromofluoranthene C16H9Br WCXFCLXZMIFHBU-UHFFFAOYSA-N Brc1ccc2c3c1cccc3c1c2cccc1 InChI=1S/C16H9Br/c17-15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H 3-bromofluoranthene 279.99 13221800 BXGC0035229 Elaeodendroside V C35H54O16 YPZVRDVFGRFZHP-PCUDRXQQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C35H54O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,15,17-21,23-31,36-38,40-46H,3-8,10-14H2,1-2H3/t15-,17+,18-,19-,20-, 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cy 730.34 42636949 CHEMBL501316 BXGC0035230 n.a C40H42O12 PXDXQOQNFDIAAF-SRYNYCSPSA-N CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C[C@]([C@]32[C@@H]([C@@H]1C(C)(C)O3)OC(=O)C)(C)O InChI=1S/C40H42O12/c1-23(41)47-30-29-32(48-24(2)42)40(52-37(29,3)4)38(5,46)22-28(49-34(43)25-16-10-7-11-17-25)31(50-35(44)26-18-12-8-13-19-26)39(40,6)33(30)51-36(45)27-20-14-9-15-21-27/h7-21,28-33,46H,22H2,1-6H3/t28-,29+,30-,31-,32+,33-,38-,39-,40-/m0/s1 714.27 11115231 BXGC0035231 3',4,5,5',6-Pentabromo-2,2'-dimethoxydiphenyl ether C14H9Br5O3 MXPHINKLSXPVGO-UHFFFAOYSA-N COc1cc(Br)c(c(c1Oc1cc(Br)cc(c1OC)Br)Br)Br InChI=1S/C14H9Br5O3/c1-20-9-5-7(16)11(18)12(19)14(9)22-10-4-6(15)3-8(17)13(10)21-2/h3-5H,1-2H3 1,2,3-tribromo-4-(3,5-dibromo-2-methoxyphenoxy)-5-methoxybenzene 619.65 21637537 CHEMBL150603 BXGC0035232 bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalate C34H46O17 GQNUDXCKVPLQBI-KIQVUASESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O17/c1-17(2)11-34(45,33(44)47-16-19-5-9-21(10-6-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-3-7-20(8-4-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h3-10,17,22-23,25-32,35-36,38-43,45H,11-16H2,1-2H3/t22-,23-,25-,26-,27+,28+,29- bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-hydroxy-2-(2-methylpropyl)butanedioate 726.27 171638 CHEMBL3902831 BXGC0035233 n.a C15H20Br3ClO3 PNVXEWZNEKYTMJ-BBZSPCLSSA-N BrC=C=C[C@@H]1C[C@H](O)[C@H](Br)C[C@@H]2O[C@@H]([C@H]([C@@H](O1)C)Cl)C[C@@H]2Br InChI=1S/C15H20Br3ClO3/c1-8-15(19)14-7-11(18)13(22-14)6-10(17)12(20)5-9(21-8)3-2-4-16/h3-4,8-15,20H,5-7H2,1H3/t2-,8+,9-,10-,11+,12+,13+,14-,15+/m1/s1 519.87 BXGC0035234 1,2-Benzoxazol-3-One C7H5NO2 QLDQYRDCPNBPII-UHFFFAOYSA-N Oc1noc2c1cccc2 InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) 1,2-benzoxazol-3-one 135.03 210830 9EW 23166 CHEMBL444173 BXGC0035235 n.a C30H52O3 PYXFVCFISTUSOO-KAAKTMSKSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30-/m0/s1 460.39 BXGC0035236 3,5,7-Tridecatriene-9,11-diyne-1-ol C13H14O CNMWTIVSNRLOLQ-OBWVEWQSSA-N OCC/C=C/C=C/C=C/C#CC#CC InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-11,14H,12-13H2,1H3/b7-6+,9-8+,11-10+ (3E,5E,7E)-trideca-3,5,7-trien-9,11-diyn-1-ol 186.1 12302847 BXGC0035237 BENJAMINAMIDE C42H83NO5 SOZSUYGVBDXLLZ-HSMPPUOJSA-N CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@@H](CCCCCCC/C=C/CCCCC)O)O)CO)O)O InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,38-41,44-47H,3-11,13,15-37H2,1-2H3,(H,43,48)/b14-12+/t38-,39+,40+,41-/m0/s1 (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-12-en-2-yl]tetracosanamide 681.63 56662789 CHEMBL1812594 BXGC0035238 n.a C37H46O7 XPCRYGMJVOHYOG-UMPVHZOOSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@@]13[C@@H](C2=O)C=CC[C@@H]1C(O[C@@]13CC=C(C(=O)O1)C)(C)C)O)C InChI=1S/C37H46O7/c1-21(2)11-9-12-23(5)16-18-25-30(38)26(17-15-22(3)4)33-29(31(25)39)32(40)27-13-10-14-28-35(7,8)44-36(37(27,28)42-33)20-19-24(6)34(41)43-36/h10-11,13,15-16,19,27-28,38-39H,9,12,14,17-18,20H2,1-8H3/b23-16+/t27-,28-,36-,37+/m1/s1 602.32 BXGC0035239 Benzyl 2,6-Dimethoxybenzoate C16H16O4 PKIYLOACOOWBCU-UHFFFAOYSA-N COc1cccc(c1C(=O)OCc1ccccc1)OC InChI=1S/C16H16O4/c1-18-13-9-6-10-14(19-2)15(13)16(17)20-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3 benzyl 2,6-dimethoxybenzoate 272.1 370912 CHEMBL491794 BXGC0035240 n.a C10H18O4 MUEMUGYSVXBBRL-CZEYKFRCSA-N C/C(=C\C(=O)O)/CC[C@@H](C(O)(C)C)O InChI=1S/C10H18O4/c1-7(6-9(12)13)4-5-8(11)10(2,3)14/h6,8,11,14H,4-5H2,1-3H3,(H,12,13)/b7-6+/t8-/m0/s1 202.12 139050128 BXGC0035241 Fumotoshidin C C21H32O4 IHRREYLQKRPIHM-UHFFFAOYSA-N OCC(C1(C)CCC2(C(=CCC3C2(C)C=C(O)C(=O)C3(C)C)C1)C)O InChI=1S/C21H32O4/c1-18(2)15-7-6-13-10-19(3,16(24)12-22)8-9-20(13,4)21(15,5)11-14(23)17(18)25/h6,11,15-16,22-24H,7-10,12H2,1-5H3 7-(1,2-dihydroxyethyl)-3-hydroxy-1,1,4a,4b,7-pentamethyl-6,8,10,10a-tetrahydro-5H-phenanthren-2-one 348.23 5317422 BXGC0035242 Enhydrin C23H28O10 VCBNPTWPJQLHQN-ZRVFLOPNSA-N COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)[C@@]1(C)O[C@H]1C)C(=C)C(=O)O2 InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14+,15-,16-,17-,18+,22+,23-/m0/s1 464.17 44409570 50377905 CHEMBL206765 BXGC0035243 [(25R)-26-(beta-D-Glucopyranosyloxy)-5beta-furosta-20(22)-ene-3beta-yl]2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside C45H74O18 ROHLIYKWVMBBFX-MASSTULISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1 902.49 101784691 BXGC0035244 sennosides C42H38O20 IPQVTOJGNYVQEO-JLDSCGAUSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3C3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-5 9-[2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid 862.2 656822 BXGC0035245 (S)-3-Methylhexane C7H16 VLJXXKKOSFGPHI-ZETCQYMHSA-N CCC[C@H](CC)C InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 (3S)-3-methylhexane 100.13 638046 BXGC0035246 deoxyelephantopin C19H20O6 JMUOPRSXUVOHFE-GZZMZBIISA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](CC2=C[C@@H](C1)OC2=O)OC(=O)C(=C)C InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1 344.13 6325056 BXGC0035247 (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic Acid C15H24O2 JYGAZEJXUVDYHI-QMVSFRDZSA-N OC(=O)[C@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/t10-,11+,12+,13+,14+/m1/s1 (2S)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid 236.18 5325616 BXGC0035248 Linalylbenzoate C17H22O2 DAODSZQJYHPURC-UHFFFAOYSA-M C=CC(c1ccccc1C(=O)[O-])(CCC=C(C)C)C InChI=1S/C17H22O2/c1-5-17(4,12-8-9-13(2)3)15-11-7-6-10-14(15)16(18)19/h5-7,9-11H,1,8,12H2,2-4H3,(H,18,19)/p-1 2-(3,7-dimethylocta-1,6-dien-3-yl)benzoate 257.15 22447367 BXGC0035249 (2S)-2alpha-(3,5-Dimethoxy-4-hydroxyphenyl)-3beta-[6-O-[(Z)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyloxymethyl]-4beta-(3,5-dimethoxy-4-hydroxybenzyl)tetrahydrofuran C38H46O16 WQGFZONMTGYTJZ-MJRUUCJPSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1CO[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C38H46O16/c1-46-25-11-19(6-8-24(25)39)7-9-31(40)51-18-30-34(43)35(44)36(45)38(54-30)53-17-23-22(10-20-12-26(47-2)32(41)27(13-20)48-3)16-52-37(23)21-14-28(49-4)33(42)29(15-21)50-5/h6-9,11-15,22-23,30,34-39,41-45H,10,16-18H2,1-5H3/b9-7-/t22-,23-,30 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 758.28 102408529 BXGC0035250 Takaneone B C25H34O5 YWCYHQDJGKSIEV-AZHWEWBCSA-N CC(=CC[C@@]1(C(=O)C(C)C)C(=O)[C@]23C[C@H](C([C@H]2C[C@](C1=O)(C3=O)C)(C)C)C(=O)C)C InChI=1S/C25H34O5/c1-13(2)9-10-24(18(27)14(3)4)19(28)23(8)12-17-22(6,7)16(15(5)26)11-25(17,20(23)29)21(24)30/h9,14,16-17H,10-12H2,1-8H3/t16-,17+,23+,24-,25+/m0/s1 414.24 101846600 BXGC0035251 Negundoin C C21H32O4 YUIOUOHLEHUTMC-CXDIRSQKSA-N O=C/C=C/1\CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)C InChI=1S/C21H32O4/c1-14-6-7-17-19(3,4)18(24-15(2)23)9-11-20(17,5)21(14)12-8-16(25-21)10-13-22/h10,13-14,17-18H,6-9,11-12H2,1-5H3/b16-10+/t14-,17+,18+,20+,21-/m1/s1 [(2S,4aS,5R,5'E,6R,8aS)-1,1,4a,6-tetramethyl-5'-(2-oxoethylidene)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate 348.23 46229719 CHEMBL591822 BXGC0035252 n.a C27H38O2 QSGWYNZJMJBMQN-HXDMISFPSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCc3c([C@H]1CC2)cccc3C)C InChI=1S/C27H38O2/c1-16-10-13-27(28-15-16)18(3)25-24(29-27)14-23-22-9-8-19-17(2)6-5-7-20(19)21(22)11-12-26(23,25)4/h5-7,16,18,21-25H,8-15H2,1-4H3/t16-,18+,21-,22-,23+,24+,25+,26+,27-/m1/s1 394.29 BXGC0035253 Symplocososide O C59H92O22 KQRCDMCWOCFTFN-OTTLVRDMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)[C@@H](O)[C@H]([C@@]3([C@H]4CC(C)(C)C[C@@H]3OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)[C@@H]([C@H]([C@@H] InChI=1S/C59H92O22/c1-27(2)13-12-14-28(3)21-38(64)77-37-23-54(5,6)22-31-30-15-16-35-56(9)19-18-36(55(7,8)34(56)17-20-57(35,10)58(30,11)48(70)49(71)59(31,37)26-62)78-53-47(81-52-43(69)41(67)39(65)32(24-60)75-52)45(74-29(4)63)44(46(80-53)50(72)73)79-51-42(6 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2 1152.61 16099386 CHEMBL502409 BXGC0035254 Spiradine D C21H27NO2 ZBRBSDOJAJXCKQ-UHFFFAOYSA-N C=C1CC23CC(=O)C4C56C3C(=O)C1CC2C5N(C)CC4(C)CCC6 InChI=1S/C21H27NO2/c1-11-8-20-9-14(23)16-19(2)5-4-6-21(16)17(20)15(24)12(11)7-13(20)18(21)22(3)10-19/h12-13,16-18H,1,4-10H2,2-3H3 325.2 5321447 BXGC0035255 Luteusin A C19H23ClO4 ZFOBGKZKFOAYTR-CZYMVTAPSA-N CC[C@@H](/C=C(/C=C/C1=CC2=C(Cl)C(=O)[C@@]([C@@H](C2=CO1)O)(C)O)\C)C InChI=1S/C19H23ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,17,21,23H,5H2,1-4H3/b7-6+,12-8+/t11-,17+,19-/m0/s1 (7S,8R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8H-isochromen-6-one 350.13 6475615 BXGC0035256 9,10-Octadecadienoic acid C18H32O2 MIUGEKCBUJPQFK-UHFFFAOYSA-N CCCCCCCC=C=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h8,10H,2-7,11-17H2,1H3,(H,19,20) octadeca-9,10-dienoic acid 280.24 107568 BXGC0035257 n.a C32H40N4 JIYVGYPPSVHWNN-KUWIZHBFSA-N CNCCc1c(/C=C/[C@]2(C)C[C@H](c3n2c2ccccc2c3CCNC)C=C(C)C)[nH]c2c1cccc2 InChI=1S/C32H40N4/c1-22(2)20-23-21-32(3,36-30-13-9-7-11-26(30)27(31(23)36)16-19-34-5)17-14-29-25(15-18-33-4)24-10-6-8-12-28(24)35-29/h6-14,17,20,23,33-35H,15-16,18-19,21H2,1-5H3/b17-14+/t23-,32-/m1/s1 480.33 BXGC0035258 Taxamairin H C21H22O4 XRUBGZJCWFZAPW-UHFFFAOYSA-N COc1c(cc2c(c1O)c(=O)c1C=CC(=O)C(c1cc2)(C)C)C(C)C InChI=1S/C21H22O4/c1-11(2)14-10-12-6-8-15-13(7-9-16(22)21(15,3)4)18(23)17(12)19(24)20(14)25-5/h6-11,24H,1-5H3 1-hydroxy-2-methoxy-7,7-dimethyl-3-propan-2-yldibenzo[3,5-a:3',4'-d][7]annulene-8,11-dione 338.15 100952784 BXGC0035259 lavandulifolioside C34H44O19 UDHCHDJLZGYDDM-SLZARYJYSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-32-27(45)25(43)21(40)13-48-32)34(49-14)52-30-28(46)33(47-9-8-16-3-6-18(37)20(39)11-16)50-22(12-35)29(30)51-23(41)7-4-15-2-5-17(36)19(38)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24 [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 756.25 44429861 CHEMBL436809 BXGC0035260 n.a C58H98O27 JXEQJJUISOAXNW-FWTLYPSUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]([C@@H](CC[C@H]([C@H]3CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C InChI=1S/C58H98O27/c1-23(6-7-24(2)29-10-11-30-28-9-8-26-16-27(63)12-14-57(26,4)31(28)13-15-58(29,30)5)25(3)21-76-56-51(85-55-48(75)44(71)50(35(20-62)81-55)84-54-46(73)41(68)38(65)33(18-60)79-54)42(69)39(66)36(82-56)22-77-52-47(74)43(70)49(34(19-61)80-52)8 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydr 1226.63 21580609 BXGC0035261 Periplocymarin C30H46O8 XRWQBDJPMXRDOQ-KJVXBACWSA-N COC1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CCC2C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)OC([C@H]1O)C InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17?,19-,20+,21?,22?,23?,25-,26+,27+,28+,29-,30-/m0/s1 3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 36145 BXGC0035262 (2E)-3-phenyl-2-propen-1-yl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside C21H30O10 FCDYWRWZILXNOH-ZPCOIBRGSA-N O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H30O10/c1-11-14(22)16(24)18(26)21(30-11)29-10-13-15(23)17(25)19(27)20(31-13)28-9-5-8-12-6-3-2-4-7-12/h2-8,11,13-27H,9-10H2,1H3/b8-5+/t11-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1 (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol 442.18 10072035 BXGC0035263 d-Xylopinine C21H25NO4 YOAUKNYXWBTMMF-QGZVFWFLSA-N COc1cc2C[C@H]3N(Cc2cc1OC)CCc1c3cc(OC)c(c1)OC InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m1/s1 (13aR)-2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline 355.18 1023518 BXGC0035264 carvotanacetone C10H16O WPGPCDVQHXOMQP-VIFPVBQESA-N CC([C@H]1CC=C(C(=O)C1)C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1 (5S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one 152.12 6432475 BXGC0035265 n.a C31H38O7 UATHOXXTABVIGV-HXLRRGCXSA-N CC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)C(=C)CC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)OC(=O)C InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(36-20(4)32)25(31)26(17)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26+,27-,31+/m0/s1 522.26 BXGC0035266 n.a C30H48N2O3 JQHRCCJAHRMCPT-WUWALIIWSA-N C/C=C(/C(=NC1=CC[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C30H48N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,15,19,21-25,27H,10-14,16-17H2,1-8H3,(H,31,34)/b18-9+/t19-,21-,22+,23-,24-,25-,27+,29+,30+/m0/s1 484.37 BXGC0035267 3-epi-betulinaldehyde C30H48O2 FELCJAPFJOPHSD-PGROKZIJSA-N O=C[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)O)C(=C)C InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde 440.37 180607 CHEMBL476675 BXGC0035268 Scutebata F C30H37NO9 NVJGRPGPCIYGRC-LZUUMNQWSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)O[C@@]3(COC(=O)C3)CC[C@@]2([C@@H]2[C@]1(C)C(=CC[C@H]2OC(=O)c1cccnc1)C)C InChI=1S/C30H37NO9/c1-17-9-10-21(39-26(35)20-8-7-13-31-15-20)23-27(4)11-12-30(14-22(34)36-16-30)40-29(27,6)25(38-19(3)33)24(28(17,23)5)37-18(2)32/h7-9,13,15,21,23-25H,10-12,14,16H2,1-6H3/t21-,23-,24+,25+,27-,28+,29+,30+/m1/s1 [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate 555.25 44604691 CHEMBL3577095 BXGC0035269 n.a C48H72O21 HJFOOTRGDAPZMV-KVJCEFICSA-N OC[C@@H]1O[C@H](OC(=O)[C@@]2(C)CC[C@]3([C@@H](C2)C2=CC(=O)[C@@H]4[C@]([C@]2(CC3)C)(C)CC[C@@H]2[C@@]4(C)CC[C@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36, 984.46 BXGC0035270 n.a C30H26O13 KQBOEJCDGYYZJZ-MIZPAQACSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O13/c31-12-1-2-13-22(7-12)42-29(11-5-19(36)26(40)20(37)6-11)27(41)23(13)24-16(33)9-15(32)14-8-21(38)28(43-30(14)24)10-3-17(34)25(39)18(35)4-10/h1-7,9,21,23,27-29,31-41H,8H2/t21-,23+,27+,28-,29-/m1/s1 (2R,3R)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 594.14 101995288 BXGC0035271 n.a C13H22O3 IHDJYDVWNNFPHR-RMQMSNBUSA-N O=C1C[C@H](C)[C@](C(C1)(C)C)(O)/C=C/[C@H](O)C InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10+,13+/m0/s1 226.16 BXGC0035272 Meliatoosenin O C35H48O9 DJLOIVPDTPRBMS-WHAOCMSESA-N CCO[C@@H]1O[C@H]2C[C@H](C(=C2[C@]2([C@H](C1)[C@@]1(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]1[C@H]([C@H]2O)OC3)C)OC(=O)C)C)C)c1ccoc1 InChI=1S/C35H48O9/c1-9-18(3)32(38)44-26-15-25(42-20(5)36)33(6)17-41-29-30(33)34(26,7)24-14-27(40-10-2)43-23-13-22(21-11-12-39-16-21)19(4)28(23)35(24,8)31(29)37/h9,11-12,16,22-27,29-31,37H,10,13-15,17H2,1-8H3/b18-9+/t22-,23+,24-,25-,26+,27-,29-,30+,31-,33- 612.33 56950633 BXGC0035273 3-((2R,3S)-2-(3,4-Dimethoxyphenyl)-7-Hydroxy-3-(Hydroxymethyl)-2,3-Dihydrobenzofuran-5-Yl)Acrylaldehyde C20H20O6 YGQBKZGYLCQCDU-GWKPYITFSA-N O=C/C=C/c1cc2c(c(c1)O)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)OC InChI=1S/C20H20O6/c1-24-17-6-5-13(10-18(17)25-2)19-15(11-22)14-8-12(4-3-7-21)9-16(23)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 (E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal 356.13 46228974 CHEMBL591728 BXGC0035274 Ursolicacid C30H48O3 WCGUUGGRBIKTOS-GZUNIXTQSA-N CC1CCC2(C(C1C)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CC[C@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18?,19?,21?,22?,23-,24?,27?,28?,29?,30?/m1/s1 (10R)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 456.36 45358157 BXGC0035275 Sibiricaxanthone A C24H26O14 RQGJKXKUUWCQNK-MLAVLQFWSA-N OCC1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O InChI=1S/C24H26O14/c25-6-24(34)7-36-23(22(24)33)35-5-13-17(29)19(31)20(32)21(38-13)14-10(27)4-12-15(18(14)30)16(28)9-3-8(26)1-2-11(9)37-12/h1-4,13,17,19-23,25-27,29-34H,5-7H2/t13-,17-,19+,20-,21+,22+,23-,24?/m1/s1 2-[(2S,3R,4R,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,7-trihydroxyxanthen-9-one 538.13 6326014 BXGC0035276 n.a C30H50O VMCQTVSSRUGULX-NNLYEQEWSA-N O=C1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h20-23H,9-19H2,1-8H3/t20-,21-,22-,23-,27-,28+,29-,30-/m1/s1 426.39 BXGC0035277 allantoin C4H4N4O3 MFAONEQLPARJAO-UHFFFAOYSA-N OC1=NC(=O)N=C1NC(=N)O InChI=1S/C4H4N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h(H4,5,6,7,8,9,10,11) (2,5-dioxoimidazol-4-yl)urea 156.03 6852197 2AL BXGC0035278 oroxindin C22H20O11 LNOHXHDWGCMVCO-NTKSAMNMSA-N COc1c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(cc2=O)c1ccccc1)O InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-8-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 460.1 3084961 CHEMBL464732 BXGC0035279 Linalool oxide A C10H18O2 BRHDDEIRQPDPMG-SCZZXKLOSA-N C=C[C@@]1(C)CC[C@@H](O1)C(O)(C)C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1 2-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol 170.13 6431475 BXGC0035280 lanatoside C C49H76O20 JAYAGJDXJIDEKI-FDEHUWGPSA-N OCC1OC(OC2C(C)OC(CC2OC(=O)C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2C3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)C(C(C1O)O)O InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23, [6-[6-[6-[[(3S,5R,8R,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3- 984.49 5351470 BXGC0035281 (4R)-7alpha-[(4S)-4,7,11bbeta-Trimethyl-4alpha-(methoxycarbonyl)-1,2,3,4,4aalpha,5,6,11b-octahydrophenanthro[3,2-b]furan-9-yl]-4,7beta,11balpha-trimethyl-1,2,3,4,4abeta,5,6,6aalpha,7,11,11abeta,11b-dodecahydrophenanthro[3,2-b]furan-4beta-carboxylic acid m C42H54O6 YTSRCEGDVADHHH-VSEWOVCTSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@H]1[C@@H]2Cc2c([C@@]1(C)c1oc3c(c1)c(C)c1c(c3)[C@]3(C)CCC[C@]([C@H]3CC1)(C)C(=O)OC)cco2)C InChI=1S/C42H54O6/c1-24-25-11-13-33-38(2,16-9-18-40(33,4)36(43)45-7)29(25)22-31-26(24)21-35(48-31)42(6)27-12-14-34-39(3,17-10-19-41(34,5)37(44)46-8)30(27)23-32-28(42)15-20-47-32/h15,20-22,27,30,33-34H,9-14,16-19,23H2,1-8H3/t27-,30+,33+,34-,38+,39-,40+,41- methyl (4S,4aS,11bR)-9-[(4R,4aR,6aR,7S,11aS,11bR)-4-methoxycarbonyl-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl]-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate 654.39 49780661 BXGC0035282 Solavetivone C15H22O FGCUSSRGQNHZRW-GZBFAFLISA-N O=C1C[C@H](C)[C@]2(C(=C1)C)CC[C@H](C2)C(=C)C InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13+,15+/m0/s1 (3R,5S,6S)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one 218.17 11085279 BXGC0035283 Oxalicumone A C19H20O9S ICIIHDQGIKEFTE-RGIROJJOSA-N COC(=O)[C@]([C@H]1Sc2c(C1)c(=O)c1c(o2)cc(cc1O)C)(C[C@H](C(=O)OC)O)O InChI=1S/C19H20O9S/c1-8-4-10(20)14-12(5-8)28-17-9(15(14)22)6-13(29-17)19(25,18(24)27-3)7-11(21)16(23)26-2/h4-5,11,13,20-21,25H,6-7H2,1-3H3/t11-,13+,19-/m1/s1 dimethyl (2S,4R)-2,4-dihydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]pentanedioate 424.08 90676613 CHEMBL3263079 BXGC0035284 n.a C35H61NO12 RZPAKFUAFGMUPI-LHQHYJGLSA-N CO[C@@H]1C[C@@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C(=O)[C@@]3(C[C@@H]([C@@H]([C@H]2C)O[C@@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)C)CO3)C)O[C@@H]([C@@H]1O)C InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29 687.42 BXGC0035285 methacetin C9H11NO2 XVAIDCNLVLTVFM-UHFFFAOYSA-N COc1ccc(cc1)N=C(O)C InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11) N-(4-methoxyphenyl)acetamide 165.08 5827 T9V CHEMBL3183230 BXGC0035286 3beta-[2-O-(2-O-alpha-L-Rhamnopyranosyl-beta-D-galactopyranosyl)-beta-D-glucopyranuronosyloxy]-21alpha-(alpha-L-arabinopyranosyloxy)oleana-12-ene-22beta,24-diol C53H86O23 SMXKPPHSZHNBEF-QPNAEPOWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C InChI=1S/C53H86O23/c1-21-29(57)32(60)37(65)45(70-21)74-39-33(61)31(59)25(18-54)71-46(39)75-40-35(63)34(62)38(43(67)68)73-47(40)72-28-12-13-50(5)26(51(28,6)20-55)11-14-53(8)27(50)10-9-22-23-17-48(2,3)42(41(66)49(23,4)15-16-52(22,53)7)76-44-36(64)30(58)24(5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10S,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S, 1090.56 101260285 BXGC0035287 n.a C15H20 KFYISTOZYAKAPV-ZDUSSCGKSA-N CC([C@@H]1CCC(=C)c2c1cc(C)cc2)C InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,13H,4,6,8H2,1-3H3/t13-/m0/s1 200.16 BXGC0035288 16beta-Hydroxycardiopetaline C21H33NO4 UMENVHXIPMXIRD-AKTDKUJDSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)O)O InChI=1S/C21H33NO4/c1-3-22-9-19(2)5-4-15(24)21-11-6-10-13(23)8-20(26,16(11)17(10)25)12(18(21)22)7-14(19)21/h10-18,23-26H,3-9H2,1-2H3/t10-,11-,12+,13+,14-,15+,16-,17+,18-,19+,20+,21-/m1/s1 363.24 102511299 BXGC0035289 n.a C15H22O2 VALJTPGALJMVTL-CYBMUJFWSA-N CC(=O)CC[C@@H](C(=C)C)CC1=C(C)CCC1=O InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h13H,1,5-9H2,2-4H3/t13-/m1/s1 234.16 BXGC0035290 n.a C24H22O6 APCZXFKOQASGHQ-UHFFFAOYSA-N C=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(c(c1)OC)O)O InChI=1S/C24H22O6/c1-5-6-15-22-14(9-10-24(2,3)30-22)20(26)19-21(27)16(12-29-23(15)19)13-7-8-17(25)18(11-13)28-4/h5,7-12,25-26H,1,6H2,2-4H3 406.14 BXGC0035291 4-(4-O-Acetyl-alpha-L-rhamnosyloxy)benzaldehyde C15H18O7 YHVJUTOZYWQYSQ-QOWRVZOFSA-N O=Cc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C InChI=1S/C15H18O7/c1-8-14(21-9(2)17)12(18)13(19)15(20-8)22-11-5-3-10(7-16)4-6-11/h3-8,12-15,18-19H,1-2H3/t8-,12-,13+,14-,15-/m0/s1 [(2S,3R,4S,5R,6S)-6-(4-formylphenoxy)-4,5-dihydroxy-2-methyloxan-3-yl] acetate 310.11 10018247 BXGC0035292 n.a C33H39NO6 QBBWCNRGHXCLSU-FQQVEVELSA-N CC[C@H]1/C=C/[C@H](O)[C@H](C=C(C)C)OC(=O)[C@@]2(c3c(c4c(C(=O)CC1)c(O)c(C)cc4c(c3N=C(C=C2)O)C)C)C InChI=1S/C33H39NO6/c1-8-21-9-11-23(35)25(15-17(2)3)40-32(39)33(7)14-13-26(37)34-30-19(5)22-16-18(4)31(38)28(24(36)12-10-21)27(22)20(6)29(30)33/h9,11,13-16,21,23,25,35,38H,8,10,12H2,1-7H3,(H,34,37)/b11-9+/t21-,23-,25-,33-/m0/s1 545.28 BXGC0035293 Pedatisectine D C9H14N2O3 KIUSNPVZHFRLAJ-UHFFFAOYSA-N Cc1nccnc1CC(C(CO)O)O InChI=1S/C9H14N2O3/c1-6-7(11-3-2-10-6)4-8(13)9(14)5-12/h2-3,8-9,12-14H,4-5H2,1H3 4-(3-methylpyrazin-2-yl)butane-1,2,3-triol 198.1 5319803 BXGC0035294 (-)-thaicanine C21H25NO5 CKDHRRPIIGEUGN-INIZCTEOSA-N COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc(c(c3O)OC)OC InChI=1S/C21H25NO5/c1-24-17-6-5-12-9-16-14-10-18(25-2)21(27-4)19(23)13(14)7-8-22(16)11-15(12)20(17)26-3/h5-6,10,16,23H,7-9,11H2,1-4H3/t16-/m0/s1 (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-4-ol 371.17 14412741 CHEMBL465823 BXGC0035295 n.a C24H40O4 SVNNKIHPYLAFTH-QFIPXVFZSA-N CCCCCCC=CCCCCCCCCCC(=O)C1=C(O)CC[C@@H](C1=O)O InChI=1S/C24H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-21(26)18-19-22(27)24(23)28/h7-8,22,26-27H,2-6,9-19H2,1H3/t22-/m0/s1 392.29 BXGC0035296 O-Acetylbaptifolin C17H22N2O3 WOXXKFZZPFAEHI-UHFFFAOYSA-N CC(=O)OC1CCN2C(C1)C1CC(C2)c2n(C1)c(=O)ccc2 InChI=1S/C17H22N2O3/c1-11(20)22-14-5-6-18-9-12-7-13(16(18)8-14)10-19-15(12)3-2-4-17(19)21/h2-4,12-14,16H,5-10H2,1H3 302.16 156996 BXGC0035297 Junipegenin A C16H12O7 NZVLHOXXOSELRF-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C16H12O7/c1-22-16-11(19)2-7(3-12(16)20)9-6-23-13-5-8(17)4-10(18)14(13)15(9)21/h2-6,17-20H,1H3 3-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxychromen-4-one 316.06 5488618 BXGC0035298 Calystegine C1 C7H13NO5 GGOJRYWHKVYFQK-XQCVOTFFSA-N O[C@@H]1C[C@@]2(N[C@H]1[C@H](O)[C@H]([C@@H]2O)O)O InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1 (1R,2S,3R,4S,5R,7R)-8-azabicyclo[3.2.1]octane-2,3,4,5,7-pentol 191.08 10081256 BXGC0035299 Casearlucin A C29H42O8 FGGPIWICAGRSLN-UQSIVEBGSA-N C=C/C(=C/C[C@@]1(C)[C@@H](C)C[C@H]([C@]23[C@@H]1C[C@H](OC(=O)C(CC)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O)/C InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21+,23+,24+,26+,27-,28-,29-/m0/s1 [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate 518.29 44584135 CHEMBL456075 BXGC0035300 n.a C23H36O5 GQLZUIXFOJYYHD-IWWSQFKYSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H](CC1)[C@@](C3)(O)COC(=O)C)C InChI=1S/C23H36O5/c1-15(24)28-14-23(26)13-22-10-6-16(23)12-18(22)20(2)8-5-9-21(3,19(25)27-4)17(20)7-11-22/h16-18,26H,5-14H2,1-4H3/t16-,17-,18-,20+,21+,22+,23-/m0/s1 392.26 25006927 BXGC0035301 (1S,4abeta)-2-Oxo-5,6beta,8aalpha-trimethyl-5beta-(2,5-dihydroxy-3-methylbenzyl)decalin-1alpha-propanoic acid C24H34O5 IESMSRWXTOAEGD-FPEWTVHFSA-N OC(=O)CC[C@@H]1C(=O)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)Cc1cc(O)cc(c1O)C)C InChI=1S/C24H34O5/c1-14-11-17(25)12-16(22(14)29)13-24(4)15(2)9-10-23(3)18(5-8-21(27)28)19(26)6-7-20(23)24/h11-12,15,18,20,25,29H,5-10,13H2,1-4H3,(H,27,28)/t15-,18+,20-,23-,24-/m0/s1 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid 402.24 11058506 BXGC0035302 n.a C30H50O2 VCKICINOBWSZNZ-IXNUPWJHSA-N O=C1C[C@@H]2[C@]([C@H]([C@@H]1O)C)(C)CC[C@@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22+,23+,24-,26+,27+,28+,29+,30-/m0/s1 442.38 BXGC0035303 n.a C20H27NO3 PIWJSAMCEMZIDO-LSQMAHDWSA-N O[C@H]1C[C@@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@@H]3C[C@]12[C@H]5[C@H](O)[C@H]([C@H]([C@H]41)O)C(=C)C2 InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/t9-,10-,11-,12+,13+,14+,15+,16+,17+,18-,19-,20-/m0/s1 329.2 BXGC0035304 n.a C11H14O6 QMBSLGFBNUKGRJ-QCBRBAQYSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](O)C=C2CO)O InChI=1S/C11H14O6/c1-16-10(14)6-4-17-11(15)8-5(3-12)2-7(13)9(6)8/h2,4,7-9,11-13,15H,3H2,1H3/t7-,8+,9-,11+/m0/s1 242.08 BXGC0035305 n.a C34H47NO8 YVVFVJVAHWNXNY-XYKVKDPYSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@H]([C@@H]2OC(=O)c2ccccc2)[C@H](C1)OC)OC(=O)C)OC InChI=1S/C34H47NO8/c1-7-35-17-32(18-38-3)14-13-24(40-5)34-22-15-21-23(39-4)16-33(43-19(2)36,26(30(34)35)28(41-6)29(32)34)25(22)27(21)42-31(37)20-11-9-8-10-12-20/h8-12,21-30H,7,13-18H2,1-6H3/t21-,22+,23-,24-,25+,26-,27-,28-,29+,30+,32-,33+,34-/m0/s1 597.33 BXGC0035306 Cuchiloside C19H28O11 COATVAWKNHHMEI-BMVMOQKNSA-N Oc1ccc(cc1)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H28O11/c20-10-3-1-9(2-4-10)5-6-27-19-17(26)15(24)14(23)12(30-19)8-29-18-16(25)13(22)11(21)7-28-18/h1-4,11-26H,5-8H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 (2R,3R,4S,5S,6R)-2-[2-(4-hydroxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 432.16 11972324 BXGC0035307 (3R)-1,7-Bis(3,4-Dihydroxyphenyl)-3-(Beta-D-Glucopyranosyl)Heptan-3-Ol C25H34O10 LSEDQFLRUJOXDX-SBOHWPTNSA-N OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(c(c2)O)O)CCCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-16(8-5-15-7-10-18(28)20(30)12-15)4-2-1-3-14-6-9-17(27)19(29)11-14/h6-7,9-12,16,21-33H,1-5,8,13H2/t16-,21-,22-,23+,24-,25-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 494.22 10097263 CHEMBL464362 BXGC0035308 Teucrolivin B C24H32O9 XXWYAMPBMFWJTC-OEDFPXDVSA-N CC(=O)OC[C@]12[C@@H](O)C(=O)[C@H]([C@]([C@@]2(O)CC[C@@H]([C@@]21CO2)OC(=O)C)(C)CCc1cocc1)C InChI=1S/C24H32O9/c1-14-19(27)20(28)22(12-31-15(2)25)23(13-32-23)18(33-16(3)26)6-9-24(22,29)21(14,4)8-5-17-7-10-30-11-17/h7,10-11,14,18,20,28-29H,5-6,8-9,12-13H2,1-4H3/t14-,18+,20+,21+,22+,23-,24+/m1/s1 [(3S,4R,4aR,5R,7S,8S,8aS)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5,8a-dihydroxy-7,8-dimethyl-6-oxospiro[2,3,5,7-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate 464.2 14805995 BXGC0035309 n.a C16H22O4 VCMSRECHCNEQOQ-INIZCTEOSA-N CO[C@](c1ccc(cc1OC(=O)C=C(C)C)C)(CO)C InChI=1S/C16H22O4/c1-11(2)8-15(18)20-14-9-12(3)6-7-13(14)16(4,10-17)19-5/h6-9,17H,10H2,1-5H3/t16-/m0/s1 278.15 BXGC0035310 taraxasteryl acetate C32H52O2 SFEUTIOWNUGQMZ-FVIZVXJGSA-N CC(=O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2C(C)C(=C)CC1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21?,23-,24?,25-,26?,27+,29-,30+,31-,32-/m1/s1 [(6aR,6aR,6bR,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate 468.4 71307336 BXGC0035311 n.a C20H26O3 FVZVOUFAYLGDFW-BOUXLOLZSA-N CC=C(C(=O)O[C@@H]1c2c(C)coc2CC2=CCC[C@@H]([C@@]12C)C)C InChI=1S/C20H26O3/c1-6-12(2)19(21)23-18-17-13(3)11-22-16(17)10-15-9-7-8-14(4)20(15,18)5/h6,9,11,14,18H,7-8,10H2,1-5H3/t14-,18+,20+/m0/s1 314.19 BXGC0035312 sanggenon M C25H24O7 DBROKYAXMOREQD-JWQCQUIFSA-N CC(=CC[C@@]12Oc3c(C(=O)[C@@]2(O)Oc2c1ccc(c2)O)c(O)cc1c3C=CC(O1)(C)C)C InChI=1S/C25H24O7/c1-13(2)7-10-24-16-6-5-14(26)11-19(16)31-25(24,29)22(28)20-17(27)12-18-15(21(20)32-24)8-9-23(3,4)30-18/h5-9,11-12,26-27,29H,10H2,1-4H3/t24-,25-/m1/s1 436.15 44559964 CHEMBL459611 BXGC0035313 n.a C21H38O8 PFJDJYAPRBPXLV-SKJQJDRDSA-N OC[C@H]1O[C@@H](O[C@@H](C(O)(C)C)CCC(=CCC[C@@](C=C)(O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O8/c1-6-21(5,27)11-7-8-13(2)9-10-15(20(3,4)26)29-19-18(25)17(24)16(23)14(12-22)28-19/h6,8,14-19,22-27H,1,7,9-12H2,2-5H3/t14-,15-,16-,17+,18-,19+,21-/m1/s1 418.26 BXGC0035314 Delbruline C26H41NO7 WWIDDPZEOXMSQE-HSRHHWRHSA-N COC[C@]12CCC(C34[C@@H]2[C@H](OC)[C@@]2(C3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4CC(C2O)[C@H](C1)OC)OC InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)28)26(22(25)27,34-13-33-24)21(32-5)20(23)25/h14-22,28H,6-13H2,1-5H3/t14?,15-,16+,17?,18-,19?,20-,21+,22?,23+,24-,25?,26+/m1/s1 479.29 5316482 BXGC0035315 Thaimoluccensin A C27H36O8 LPQDGMKHPLSVAB-IEKDFWFSSA-N COC(=O)C[C@H]1[C@@](C)(C=CC(=O)C1(C)C)[C@H]1CC[C@@]2([C@]([C@]1(C)O)(O)CC(=O)O[C@H]2c1cocc1)C InChI=1S/C27H36O8/c1-23(2)18(13-20(29)33-6)24(3,10-8-19(23)28)17-7-11-25(4)22(16-9-12-34-15-16)35-21(30)14-27(25,32)26(17,5)31/h8-10,12,15,17-18,22,31-32H,7,11,13-14H2,1-6H3/t17-,18-,22+,24+,25+,26-,27-/m1/s1 methyl 2-[(1S,2R)-2-[(1S,4aR,5R,6R,8aS)-1-(furan-3-yl)-4a,5-dihydroxy-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate 488.24 53363214 CHEMBL1808135 BXGC0035316 Ascaridole epoxide C10H16O3 OBKUFMIGIUQZRU-UHFFFAOYSA-N CC(C12CCC(OO1)(C1C2O1)C)C InChI=1S/C10H16O3/c1-6(2)10-5-4-9(3,12-13-10)7-8(10)11-7/h6-8H,4-5H2,1-3H3 184.11 584498 BXGC0035317 bolusanthol B C20H20O6 HCLPXVZSJXUHTK-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)C1COc2c(C1=O)c(O)cc(c2)O)C InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(23)19(11)24)14-9-26-17-8-13(21)7-15(22)18(17)20(14)25/h3,5-8,14,21-24H,4,9H2,1-2H3 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 356.13 10594416 BXGC0035318 Acutumine C19H24ClNO6 FSXRARBVZZKCGJ-UROMYXJWSA-N COC1=CC(=O)[C@@]2([C@@H]1O)[C@@H](Cl)C[C@]13[C@]2(CCN1C)CC(=O)C(=C3OC)OC InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15+,17-,18-,19+/m0/s1 397.13 44144274 CHEMBL1716763 BXGC0035319 5,7,2',4'-Tetrahydroxy-3,6,8,5'-tetramethoxyflavone C19H18O10 NUGKYQJOORMNRT-UHFFFAOYSA-N COc1cc(c(cc1O)O)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C19H18O10/c1-25-10-5-7(8(20)6-9(10)21)15-18(27-3)13(23)11-12(22)17(26-2)14(24)19(28-4)16(11)29-15/h5-6,20-22,24H,1-4H3 2-(2,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one 406.09 21676158 BXGC0035320 fisetinidol-(4alpha,6)-gallocatechin C30H26O12 ZUAQDESYZRTAMM-GKZFYUMFSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-2-3-14-22(8-13)42-30(11-1-4-16(32)17(33)5-11)28(40)24(14)25-18(34)10-23-15(26(25)38)9-21(37)29(41-23)12-6-19(35)27(39)20(36)7-12/h1-8,10,21,24,28-40H,9H2/t21-,24-,28-,29+,30+/m0/s1 (2R,3S)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 51041987 BXGC0035321 n.a C20H28O4 RNQLPXGROISTQX-DTMCMCHMSA-N O=C[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C20H28O4/c1-11-15-12(22)9-14-19(3)7-4-6-18(2,10-21)13(19)5-8-20(14,16(11)23)17(15)24/h10,12-15,17,22,24H,1,4-9H2,2-3H3/t12-,13+,14-,15+,17+,18+,19+,20+/m0/s1 332.2 86302369 CHEMBL3233974 BXGC0035322 (+)-naloxone C19H21NO4 UZHSEJADLWPNLE-FCLVOEFKSA-N C=CCN1CC[C@@]23[C@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19+/m1/s1 (4R,4aR,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one 327.15 71774987 BXGC0035323 beta-D-glucosyl-(1->4)-alpha-D-mannose C12H22O11 GUBGYTABKSRVRQ-GYTUWWIQSA-N OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 23657860 BXGC0035324 (5R)-3-[(Z)-hex-1-enyl]-5-methyl-5H-furan-2-one C11H16O2 OVEBWDPQALSVNI-ATJFRQLMSA-N CCCC/C=C\C1=C[C@H](OC1=O)C InChI=1S/C11H16O2/c1-3-4-5-6-7-10-8-9(2)13-11(10)12/h6-9H,3-5H2,1-2H3/b7-6-/t9-/m1/s1 (2R)-4-[(Z)-hex-1-enyl]-2-methyl-2H-furan-5-one 180.12 11321306 BXGC0035325 n.a C15H24 LTMKWDWWHXRNMO-CFVMTHIKSA-N C=C1CCC[C@]2([C@]31CC([C@@H]3CC2)(C)C)C InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h12H,1,5-10H2,2-4H3/t12-,14+,15-/m0/s1 (2aS,4aR,8aR)-2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]indene 204.19 23242103 BXGC0035326 senegalensin C25H28O5 HCNLDGTUMBOHKT-NRFANRHFSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1)O)C InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 408.19 124035 CHEMBL477969 BXGC0035327 [(2R)-7-Hydroxy-5-methoxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-8-yl][(1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexenyl]methanone C36H44O4 TVOAGJMMOUCDTK-MRPQVICESA-N COc1cc(O)c(c2c1C=C[C@@](O2)(C)CCC=C(C)C)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C InChI=1S/C36H44O4/c1-23(2)12-11-20-36(6)21-19-29-31(39-7)22-30(37)33(35(29)40-36)34(38)32-27(17-15-24(3)4)25(5)16-18-28(32)26-13-9-8-10-14-26/h8-10,12-16,19,21-22,27-28,32,37H,11,17-18,20H2,1-7H3/t27-,28+,32-,36-/m1/s1 [(2R)-7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 540.32 101855692 BXGC0035328 n.a C14H20O2 RZQBBGYIEUNQIV-BNOWGMLFSA-N C[C@H](c1ccc(o1)C)[C@H]1CC[C@](O1)(C)C=C InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3/t11-,13-,14+/m1/s1 220.15 BXGC0035329 9-Oxofarnesol C15H24O2 VCXVMWVWGVWZPY-PUCXRGNASA-N OC/C=C(/CC/C=C(\CC(=O)C=C(C)C)/C)\C InChI=1S/C15H24O2/c1-12(2)10-15(17)11-14(4)7-5-6-13(3)8-9-16/h7-8,10,16H,5-6,9,11H2,1-4H3/b13-8+,14-7- (6Z,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trien-4-one 236.18 5320326 BXGC0035330 Kazinol A C25H30O4 QXHVECWDOBLWPW-QFIPXVFZSA-N CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C InChI=1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1 4-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2-diol 394.21 442414 CHEMBL465167 BXGC0035331 (21R)-Hopa-22(29)-ene-3beta,30-diol C30H50O2 SUMUIPKPDFCHLW-UUKUQQAMSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23+,24+,25-,27-,28-,29+,30+/m0/s1 (3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol 442.38 102032092 BXGC0035332 OBACUNOIC ACID C26H32O8 GUIYORVNNIUEBH-LJHARGAWSA-N OC(=O)/C=C/[C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1ccoc1)C)C)C(O)(C)C InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7+/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 472.21 21140842 BXGC0035333 Saussureamine B C20H27NO4 XXYMNUOJMDOHBS-QQCJEOGWSA-N OC(=O)[C@@H]1CCCN1C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1 InChI=1S/C20H27NO4/c1-11-5-8-14-15(10-21-9-3-4-16(21)19(22)23)20(24)25-18(14)17-12(2)6-7-13(11)17/h13-18H,1-10H2,(H,22,23)/t13-,14-,15-,16-,17-,18-/m0/s1 (2S)-1-[[(3R,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid 345.19 10360205 CHEMBL3220829 BXGC0035334 Cuscutoside A C31H36O16 LXPONZBPYFAEOO-GULFDLELSA-N OC[C@H]1O[C@@H](Oc2cc3OCOc3cc2[C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C31H36O16/c32-6-22-23(34)24(35)27(47-30-28(36)31(37,9-33)10-40-30)29(46-22)45-18-5-21-20(43-12-44-21)4-14(18)26-16-8-38-25(15(16)7-39-26)13-1-2-17-19(3-13)42-11-41-17/h1-5,15-16,22-30,32-37H,6-12H2/t15-,16-,22+,23+,24-,25+,26-,27+,28-,29+,30-,31+ (2R,3S,4S,5R,6S)-6-[[6-[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol 664.2 102405281 BXGC0035335 onychine C13H9NO LTVBTVOAUQJJEV-UHFFFAOYSA-N Cc1ccnc2c1C(=O)c1c2cccc1 InChI=1S/C13H9NO/c1-8-6-7-14-12-9-4-2-3-5-10(9)13(15)11(8)12/h2-7H,1H3 4-methylindeno[1,2-b]pyridin-5-one 195.07 72584 CHEMBL181614 BXGC0035336 10-hydroxycascaroside D C27H32O14 BHCKOSBGQAWGRY-SSLVZKOYSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(O)cc(cc2[C@]3(O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O14/c1-9-5-11-16(12(30)6-9)20(33)17-10(27(11,38)25-23(36)21(34)18(31)14(7-28)39-25)3-2-4-13(17)40-26-24(37)22(35)19(32)15(8-29)41-26/h2-6,14-15,18-19,21-26,28-32,34-38H,7-8H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,25-,26-,27+/m1/s1 (10S)-1,10-dihydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one 580.18 21577054 BXGC0035337 Gypenoside 5 C54H92O22 YQKCHRBAJSATCG-ZBOSEAHNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-5 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3, 1092.61 21626527 BXGC0035338 5-Tetradecene C14H28 SNIFAVVHRQZYGO-UHFFFAOYSA-N CCCCCCCCC=CCCCC InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h9,11H,3-8,10,12-14H2,1-2H3 tetradec-5-ene 196.22 521035 BXGC0035339 Methyl 4-methyloctanoate C10H20O2 MGQFXJXUQLOUMY-UHFFFAOYSA-N CCCCC(CCC(=O)OC)C InChI=1S/C10H20O2/c1-4-5-6-9(2)7-8-10(11)12-3/h9H,4-8H2,1-3H3 methyl 4-methyloctanoate 172.15 519186 BXGC0035340 11beta-Acetoxyselin-4alpha-ol C17H30O3 YJUFRKRDRWIRBO-MUIFIZLQSA-N CC(=O)OC([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)(C)C InChI=1S/C17H30O3/c1-12(18)20-15(2,3)13-7-10-16(4)8-6-9-17(5,19)14(16)11-13/h13-14,19H,6-11H2,1-5H3/t13-,14-,16-,17-/m1/s1 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yl acetate 282.22 10660570 BXGC0035341 n.a C22H24O8 ZOMWNRBXFSZJFM-SZEPBZDZSA-N COc1cc(cc(c1O)OC)[C@H]([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H24O8/c1-11-14(9-28-22(11)24)19(12-5-15(25-2)20(23)16(6-12)26-3)13-7-17(27-4)21-18(8-13)29-10-30-21/h5-8,11,14,19,23H,9-10H2,1-4H3/t11-,14+,19-/m0/s1 416.15 BXGC0035342 5,7,2',5'-Tetrahydroxyflavone C15H10O6 CFICGXRYLHEUQQ-UHFFFAOYSA-N Oc1ccc(c(c1)c1cc(=O)c2c(o1)cc(cc2O)O)O InChI=1S/C15H10O6/c16-7-1-2-10(18)9(3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H 2-(2,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 286.05 5487756 BXGC0035343 n.a C57H94O25 DBGMBTZQBJWAQO-MJHQFQIESA-M OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)[ InChI=1S/C57H94O25/c1-24(2)11-10-15-57(9,82-51-47(73)43(69)40(66)30(79-51)23-75-49-45(71)41(67)37(63)25(3)76-49)26-12-17-56(8)36(26)27(59)19-32-54(6)16-14-33(53(4,5)31(54)13-18-55(32,56)7)80-52-48(44(70)38(64)28(21-58)77-52)81-50-46(72)42(68)39(65)29(78-5 1177.6 BXGC0035344 2-[4-[6-O-(3,5-Dimethoxy-4-hydroxycinnamoyl)-beta-D-glucopyranosyloxy]phenyl]-5-hydroxy-6-(beta-D-glucopyranosyl)-7-(3,5-dimethoxy-4-hydroxycinnamoyloxy)-4H-1-benzopyran-4-one C49H50O23 KALHUUXNMGAUKH-OTKSHJOWSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(cc3)c3cc(=O)c4c(o3)cc(c(c4O)[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1O)OC InChI=1S/C49H50O23/c1-63-29-13-21(14-30(64-2)39(29)54)5-11-35(52)67-20-34-42(57)45(60)47(62)49(72-34)68-24-9-7-23(8-10-24)26-17-25(51)37-27(69-26)18-28(38(43(37)58)48-46(61)44(59)41(56)33(19-50)71-48)70-36(53)12-6-22-15-31(65-3)40(55)32(16-22)66-4/h5-18,3 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]phenoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)pr 1006.27 102352342 BXGC0035345 n.a C27H43NO ZJCQKCYHGHOOCN-YQLZLQRESA-N C/C=C\1/C(=O)C[C@@]2([C@]1(C)CC[C@@]13[C@@]2(C)CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)N(C)C)C InChI=1S/C27H43NO/c1-9-18-19(29)16-25(6)23(18,4)14-15-27-17-26(27)13-11-21(28(7)8)22(2,3)20(26)10-12-24(25,27)5/h9,20-21H,10-17H2,1-8H3/b18-9-/t20-,21-,23+,24-,25+,26+,27-/m0/s1 397.33 BXGC0035346 n.a C21H34NO2 JLNQFACIRZVQBS-FOOGJUGPSA-N CC(=CC[N@@+]1(C)C[C@@H]2[C@@]3([C@H]1[C@@H]1OC(=O)[C@@H]([C@@H]1C(C)C)[C@@H]3CC2)C)C InChI=1S/C21H34NO2/c1-12(2)9-10-22(6)11-14-7-8-15-17-16(13(3)4)18(24-20(17)23)19(22)21(14,15)5/h9,13-19H,7-8,10-11H2,1-6H3/q+1/t14-,15+,16+,17-,18-,19-,21+,22+/m1/s1 332.26 BXGC0035347 anisodamine C17H23NO4 WTQYWNWRJNXDEG-LEOABGAYSA-N OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@@H]2C[C@@H]([C@H](C1)N2C)O InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14-,15+,16+/m1/s1 [(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate 305.16 183088 BXGC0035348 Kansuiphorin D C29H34O6 FXISXCYGAICATP-AGMGSYHFSA-N CC(=O)O[C@@H]1C(=C[C@H]2C(=O)C3([C@@]1(O)[C@@H](OC(=O)c1ccccc1)C(=C3)C)[C@H](C)CC1[C@H]2C1(C)C)C InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(29(28,33)24(15)34-18(4)30)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20-,21?,22+,24-,25+,28?,29+/m1/s1 478.24 100931239 BXGC0035349 (+)-Crispine A C14H19NO2 MVIOZTSBCZNBFR-GFCCVEGCSA-N COc1cc2c(cc1OC)CCN1[C@@H]2CCC1 InChI=1S/C14H19NO2/c1-16-13-8-10-5-7-15-6-3-4-12(15)11(10)9-14(13)17-2/h8-9,12H,3-7H2,1-2H3/t12-/m1/s1 (10bR)-8,9-dimethoxy-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline 233.14 11673094 CHEMBL4077320 BXGC0035350 n.a C29H30O9 MKFZLVXPFGUXRW-ISRZLLHTSA-N OC[C@@H]1[C@H](Oc2c1cc(C[C@@H]1C(=O)OC[C@H]1Cc1ccc(c(c1)OC)O)cc2O)c1ccc(c(c1)OC)O InChI=1S/C29H30O9/c1-35-25-11-15(3-5-22(25)31)7-18-14-37-29(34)19(18)8-16-9-20-21(13-30)27(38-28(20)24(33)10-16)17-4-6-23(32)26(12-17)36-2/h3-6,9-12,18-19,21,27,30-33H,7-8,13-14H2,1-2H3/t18-,19+,21+,27-/m1/s1 522.19 BXGC0035351 2-Acetyl Furanonapthoquinone C14H8O4 DPHUWDIXHNQOSY-UHFFFAOYSA-N CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1 InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3 2-acetylbenzo[f][1]benzofuran-4,9-dione 240.04 10331844 CHEMBL64130 BXGC0035352 Nemophilinin C40H40O22 ZCJAIHSCFUFLJV-KZGNYCDPSA-O COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1O[C@H](COC(=O)C=Cc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C40H40O22/c1-55-24-9-17(8-21(43)31(24)48)38-25(60-40-37(54)35(52)32(49)26(62-40)14-56-29(46)7-4-16-2-5-18(41)6-3-16)12-20-22(58-38)10-19(42)11-23(20)59-39-36(53)34(51)33(50)27(61-39)15-57-30(47)13-28(44)45/h2-12,26-27,32-37,39-40,49-54H,13-15H2,1 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 874.22 100921412 BXGC0035353 I06-1046 C48H78O18 QEJKVPWQUWSLGH-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3CCC4(C(C3(C)CO)CCC3(C4C=CC45C3(C)CC(C3(C5CC(C)(C)CC3)CO4)O)C)C)C(C(C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)66-38-23(18-49)63-39(37(59)34(38)56)60-19-24-31(53)33(55)36(58)41(64-24)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H, 942.52 44228459 BXGC0035354 Farnesal C15H24O YHRUHBBTQZKMEX-UHFFFAOYSA-N O=CC=C(CCC=C(CCC=C(C)C)C)C InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3 3,7,11-trimethyldodeca-2,6,10-trienal 220.18 68150 BXGC0035355 (3S,7S)-5,6-Dehydro-4''-De-O-Methylcentrolobine C19H20O3 WNMSDVNIAXMQRI-MOPGFXCFSA-N Oc1ccc(cc1)CC[C@H]1CC=C[C@H](O1)c1ccc(cc1)O InChI=1S/C19H20O3/c20-16-9-4-14(5-10-16)6-13-18-2-1-3-19(22-18)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-21H,2,6,13H2/t18-,19+/m1/s1 4-[2-[(2S,6S)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]phenol 296.14 44584770 CHEMBL454764 BXGC0035356 alpha-Elemene C15H24 QDUJKDRUFBJYSQ-OAHLLOKOSA-N C=C[C@]1(C)CCC(=C(C)C)C=C1C(C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m1/s1 (6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene 204.19 80048 BXGC0035357 n.a C23H28O10 WMAJBTXXZHVILW-IDWUABPLSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](OC(=O)C)/C(=C\[C@@H](O)C[C@@]2([C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C(=O)OC)/C InChI=1S/C23H28O10/c1-7-10(2)20(26)31-17-15-11(3)21(27)32-18(15)19-23(5,33-19)9-13(25)8-14(22(28)29-6)16(17)30-12(4)24/h7-8,13,15-19,25H,3,9H2,1-2,4-6H3/b10-7-,14-8+/t13-,15-,16+,17+,18+,19+,23-/m1/s1 464.17 BXGC0035358 1-(4-Ethoxyphenyl)Propan-2-Amine C11H17NO CCAMEVFYMFXHEN-UHFFFAOYSA-N CCOc1ccc(cc1)CC(N)C InChI=1S/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3 1-(4-ethoxyphenyl)propan-2-amine 179.13 125379 50005270 CHEMBL161985 BXGC0035359 Arcapillin C18H16O8 IZWKTABKAJGBFW-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1cc(OC)c(cc1O)O InChI=1S/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/h4-7,19-20,22H,1-3H3 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one 360.08 158311 BXGC0035360 (3S)-3alpha-[(E)-1-Methyl-2-(beta-D-glucopyranosyloxy)ethenyl]-4abeta,5beta-dimethyl-6beta-hydroxy-4,4a,5,6,7,8-hexahydronaphthalene-2(3H)-one C21H32O8 LZALOOWTGZEYLC-SCVIUQFGSA-N OC[C@H]1O[C@@H](O/C=C(/[C@@H]2C[C@@]3(C)C(=CC2=O)CC[C@@H]([C@@H]3C)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)13-7-21(3)11(2)14(23)5-4-12(21)6-15(13)24/h6,9,11,13-14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/b10-9+/t11-,13-,14-,16+,17+,18-,19+,20+,21+/m0/s1 (3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one 412.21 53466986 CHEMBL1813466 BXGC0035361 10-methylenecamphor C11H16O UEVFTEJYOXJPNL-UHFFFAOYSA-N C=CC12CCC(C2(C)C)CC1=O InChI=1S/C11H16O/c1-4-11-6-5-8(7-9(11)12)10(11,2)3/h4,8H,1,5-7H2,2-3H3 4-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-3-one 164.12 577600 BXGC0035362 n.a C48H28O32 FUVJOQCLUAFSFU-JAYXHAGHSA-N O[C@H]1O[C@@H]2COOC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)OO[C@@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C48H28O32/c49-10-1-6-15(29(57)25(10)53)16-7(2-11(50)26(54)30(16)58)43(66)77-41-40(76-42(6)65)37-14(73-48(41)71)5-72-79-44(67)8-3-12(51)27(55)31(59)17(8)19-23-21-22-24(47(70)75-38(21)35(63)33(19)61)20(34(62)36(64)39(22)74-46(23)69)18-9(45(68)80-78 1116.06 BXGC0035363 alpha-chaconine C45H73NO14 TYNQWWGVEGFKRU-OHIAVPKISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3 851.5 45358102 CHEMBL2288884 BXGC0035364 MLS002703042 C29H40O10 PYYBXMVTBWYBDY-ZLMJYOPTSA-N O=C1OCC23CC(O)C(=CC2OC2C4(C3(C)C(OC(=O)/C=C\C=CC(OCC(C(C1)C)O)C(O)C)C2)CO4)C InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5?,8-6- 548.26 71699758 93502 CHEMBL1724428 BXGC0035365 Microtropin A C17H29NO9 ZPCZUCCAEZBWFU-RPVXCLAVSA-N N#C[C@H]([C@@H](O[C@@H]1O[C@H](COC(=O)[C@@]([C@H](O)C)(CC)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C17H29NO9/c1-5-17(24,10(4)19)16(23)25-7-11-12(20)13(21)14(22)15(27-11)26-9(3)8(2)6-18/h8-15,19-22,24H,5,7H2,1-4H3/t8-,9+,10-,11-,12-,13+,14-,15-,17+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3R)-3-cyanobutan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate 391.18 102448004 BXGC0035366 alpha-Ylangene C15H24 VLXDPFLIRFYIME-KYRRZXGASA-N CC(C1CC[C@]2([C@H]3[C@@H]1C2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12-,13-,14?,15+/m1/s1 204.19 25243882 BXGC0035367 n.a C17H16O4 MJPLGHSVCRZIQU-CQSZACIVSA-N COc1cc2O[C@H](CC(=O)c2c(c1C)O)c1ccccc1 InChI=1S/C17H16O4/c1-10-13(20-2)9-15-16(17(10)19)12(18)8-14(21-15)11-6-4-3-5-7-11/h3-7,9,14,19H,8H2,1-2H3/t14-/m1/s1 (2R)-5-hydroxy-7-methoxy-6-methyl-2-phenyl-2,3-dihydrochromen-4-one 284.1 92280737 BXGC0035368 ethanaminium C2H7N QUSNBJAOOMFDIB-UHFFFAOYSA-O CC[NH3+] InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 ethylazanium 46.07 167606 BXGC0035369 n.a C20H24O4 KUZVESKWERRMKK-PIOJPPRKSA-N O=CC1=C(O)C(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C InChI=1S/C20H24O4/c1-19(2)8-4-9-20(3)15(6-5-13-7-10-24-12-13)14(11-21)16(22)17(23)18(19)20/h5-7,10-12,15,18,22H,4,8-9H2,1-3H3/b6-5+/t15-,18-,20+/m0/s1 328.17 CHEMBL582854 BXGC0035370 Germanicol C30H50O QMUXVPRGNJLGRT-PNTWTTAKSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1 (3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-ol 426.39 122857 CHEMBL2023103 BXGC0035371 Strongylophorine-1 C27H38O4 JCXUKDWSYWEAAM-BKHKBBOWSA-N COc1ccc2c(c1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O InChI=1S/C27H38O4/c1-24-11-6-12-26(3,23(28)29)21(24)9-13-25(2)20(24)10-14-27(4)22(25)16-17-15-18(30-5)7-8-19(17)31-27/h7-8,15,20-22H,6,9-14,16H2,1-5H3,(H,28,29)/t20-,21-,22+,24-,25-,26+,27+/m1/s1 426.28 23424996 CHEMBL467413 BXGC0035372 Bakkenolide IVa C24H32O5S AERKAIVEEHWRCG-VUSNCIPOSA-N CS/C=C\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](C(=O)C=C(C)C)[C@@]1(C2)C(=O)OCC1=C)C)C InChI=1S/C24H32O5S/c1-14(2)11-17(25)20-21-18(29-19(26)9-10-30-6)8-7-15(3)23(21,5)13-24(20)16(4)12-28-22(24)27/h9-11,15,18,20-21H,4,7-8,12-13H2,1-3,5-6H3/b10-9-/t15-,18-,20+,21+,23+,24-/m0/s1 [(2R,3R,3aR,4S,7S,7aR)-7,7a-dimethyl-3-(3-methylbut-2-enoyl)-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate 432.2 102164090 BXGC0035373 cis-Nuciferol C15H22O FXCIQPDJVYFUQG-UUSOHVMFSA-N OC/C(=C\CC[C@@H](c1ccc(cc1)C)C)/C InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3/b13-5-/t14-/m0/s1 (Z,6S)-2-methyl-6-(4-methylphenyl)hept-2-en-1-ol 218.17 67178146 BXGC0035374 Pseudotaraxasterol C30H50O NGFFRJBGMSPDMS-MHFMPXFTSA-N CC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22?,23-,24+,25-,27-,28+,29-,30-/m1/s1 (3S,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol 426.39 3034659 BXGC0035375 n.a C29H60O DMKXSPKPAVCGKE-GDLZYMKVSA-N CCCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCC)O InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-29(30)27-25-23-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1 424.46 BXGC0035376 Ambonin C26H28O13 VXFVOLUPWBOJSY-WJIQGHJMSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O13/c27-10-26(34)11-37-25(23(26)33)36-9-18-20(30)21(31)22(32)24(39-18)38-14-5-6-15-17(7-14)35-8-16(19(15)29)12-1-3-13(28)4-2-12/h1-8,18,20-25,27-28,30-34H,9-11H2/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)chromen-4-one 548.15 20055730 BXGC0035377 rugosin E C75H54O48 FJVMRJWMETUPFP-AIGHVOLPSA-N O=C[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC InChI=1S/C75H54O48/c76-14-40(116-66(104)17-1-26(77)46(90)27(78)2-17)62(119-67(105)18-3-28(79)47(91)29(80)4-18)61-38(89)15-113-71(109)24-13-39(54(98)58(102)45(24)44-22(72(110)118-61)10-35(86)52(96)57(44)101)115-60-25(12-37(88)53(97)59(60)103)74(112)123-75- 1722.18 16129738 BXGC0035378 Cepharanone B C17H13NO3 YHQIYHDLBZXUON-UHFFFAOYSA-N COc1c(OC)cc2c3c1c1ccccc1cc3N=C2O InChI=1S/C17H13NO3/c1-20-13-8-11-14-12(18-17(11)19)7-9-5-3-4-6-10(9)15(14)16(13)21-2/h3-8H,1-2H3,(H,18,19) 279.09 162739 CHEMBL226772 BXGC0035379 n-hydroxy-n-methyladenosine C11H15N5O5 FSJKXZCUNZIYPF-IOSLPCCCSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N(O)C InChI=1S/C11H15N5O5/c1-15(20)9-6-10(13-3-12-9)16(4-14-6)11-8(19)7(18)5(2-17)21-11/h3-5,7-8,11,17-20H,2H2,1H3/t5-,7-,8-,11-/m1/s1 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[hydroxy(methyl)amino]purin-9-yl]oxolane-3,4-diol 297.11 101518 BXGC0035380 Orthosiphol F C38H44O11 OTUCGRAKVNACNG-OFUWLHILSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(41)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(46-21(2)39)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 676.29 10327179 CHEMBL509450 BXGC0035381 1-methoxy-4-cadinene C16H28O WPYWXKMNACRLCE-FXUDXRNXSA-N CO[C@]12CCC(=C[C@H]2[C@@H](CC[C@H]1C)C(C)C)C InChI=1S/C16H28O/c1-11(2)14-7-6-13(4)16(17-5)9-8-12(3)10-15(14)16/h10-11,13-15H,6-9H2,1-5H3/t13-,14+,15+,16-/m1/s1 (1R,4S,4aR,8aR)-8a-methoxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene 236.21 11447728 BXGC0035382 (3S)-Butylphthalide C12H14O2 HJXMNVQARNZTEE-NSHDSACASA-N CCCC[C@@H]1OC(=O)c2c1cccc2 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1 (3S)-3-butyl-3H-2-benzofuran-1-one 190.1 11116832 CHEMBL250205 BXGC0035383 n.a C29H36O5 IGNZARMTFKDIDD-CKTFQPSQSA-N O=C(O[C@@H]1[C@H](O)[C@@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C)/C=C\c1ccccc1 InChI=1S/C29H36O5/c1-18-20-13-16-33-22(20)17-21-24(18)25(31)26(29(32)27(2,3)14-8-15-28(21,29)4)34-23(30)12-11-19-9-6-5-7-10-19/h5-7,9-13,16,18,21,24-26,31-32H,8,14-15,17H2,1-4H3/b12-11-/t18-,21-,24+,25+,26+,28+,29+/m0/s1 464.26 BXGC0035384 8Alpha-Hydroxylabda-13(16),14-Dien-19-Yl-(Z)-Coumarate C29H40O4 LXORINFASUBZBQ-DEYDKXAOSA-N C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)/C=C\c1ccc(cc1)O InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11-/t24-,25+,27+,28-,29+/m0/s1 [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 452.29 70698257 CHEMBL2385623 BXGC0035385 3-(3-Methyl-2-butenoyl)-1H-indole C13H13NO PGSPKBQWDJNJLS-UHFFFAOYSA-N CC(=CC(=O)c1c[nH]c2c1cccc2)C InChI=1S/C13H13NO/c1-9(2)7-13(15)11-8-14-12-6-4-3-5-10(11)12/h3-8,14H,1-2H3 1-(1H-indol-3-yl)-3-methylbut-2-en-1-one 199.1 11805712 BXGC0035386 Picrasidine M C29H22N4O4 RXCDWRJHTVZARX-UHFFFAOYSA-N COc1cccc2c1[nH]c1c2c(OC)cnc1CCn1ccc2c3c1cc(=O)c(=O)n3c1c2cccc1 InChI=1S/C29H22N4O4/c1-36-23-9-5-7-18-25-24(37-2)15-30-19(27(25)31-26(18)23)11-13-32-12-10-17-16-6-3-4-8-20(16)33-28(17)21(32)14-22(34)29(33)35/h3-10,12,14-15,31H,11,13H2,1-2H3 490.16 5320555 CHEMBL3401863 BXGC0035387 Machilusin C21H24O5 HSMDOSKNXLVXIP-GQSHPZAJSA-N COc1cc(ccc1OC)[C@@H]1O[C@H]([C@@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20+,21+/m0/s1 5-[(2R,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 356.16 188429 BXGC0035388 Dianthoside C12H16O8 YGSIRXHFAUFUEJ-GPTQDWHKSA-N OC[C@H]1O[C@@H](Oc2c(C)occc2=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H16O8/c1-5-11(6(14)2-3-18-5)20-12-10(17)9(16)8(15)7(4-13)19-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1 2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one 288.08 5316639 CHEMBL485278 BXGC0035389 n.a C48H42O14 ZVPJOUFYHCELLC-YJFQOMCJSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(cc1O)[C@H]1c2c(O)cc3c4c2[C@@H]([C@@H]1c1ccc(cc1)O)[C@@H](c1ccc(cc1)O)c1c([C@@H]4[C@H](O3)c2ccc(cc2)O)cc(cc1O)O InChI=1S/C48H42O14/c49-18-33-44(58)45(59)46(60)48(62-33)39-28(54)13-22(14-29(39)55)36-34(19-1-7-23(50)8-2-19)42-35(20-3-9-24(51)10-4-20)37-27(15-26(53)16-30(37)56)38-41-32(17-31(57)40(36)43(41)42)61-47(38)21-5-11-25(52)12-6-21/h1-17,33-36,38,42,44-60H,18H 842.26 BXGC0035390 n.a C19H22O5 OAGXTVOZBKKJKA-KRWDZBQOSA-N O[C@H](CC(=O)CCc1ccc(cc1)O)CCc1ccc(c(c1)O)O InChI=1S/C19H22O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,17,20,22-24H,3-4,8-9,12H2/t17-/m0/s1 (5S)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one 330.15 38351522 CHEMBL1824571 BXGC0035391 n.a C37H46O13 ZTSSEYOOEGPYFY-YXHNETSESA-N CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@H](C[C@]2(OC(=O)C)C(=O)[C@H](/C=C/C([C@@H]1OC(=O)C)(C)C)C)C InChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)32(47-24(6)40)31(49-35(44)27-14-12-11-13-15-27)21(3)30(46-23(5)39)28-29(45-22(4)38)20(2)18-37(28,33(19)43)50-26(8)42/h11-17,19-20,28-32,34H,3,18H2,1-2,4-10H3/b17-16+/t19-,20-,28+,29-,30-,31-,32+,34+,37+ [(1S,2S,3aR,5S,6E,9S,10S,11S,13R,13aR)-1,3a,9,10,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate 698.29 11115171 CHEMBL509814 BXGC0035392 3-FURANMETHANOL C5H6O2 STJIISDMSMJQQK-UHFFFAOYSA-N OCc1cocc1 InChI=1S/C5H6O2/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2 furan-3-ylmethanol 98.04 20449 CHEMBL440914 BXGC0035393 Distearyl phosphate C36H75O4P FRXGWNKDEMTFPL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCCCC)O InChI=1S/C36H75O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(37,38)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,37,38) dioctadecyl hydrogen phosphate 602.54 76433 BXGC0035394 6-O-Methylhamatinine C26H29NO4 XSHYHGPIMCKDFK-HNNXBMFYSA-N COc1cc(OC)c2c(c1c1c(C)cc(c3c1cccc3OC)OC)C[C@@H](N=C2C)C InChI=1S/C26H29NO4/c1-14-11-20(29-5)25-17(9-8-10-19(25)28-4)23(14)26-18-12-15(2)27-16(3)24(18)21(30-6)13-22(26)31-7/h8-11,13,15H,12H2,1-7H3/t15-/m0/s1 (3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline 419.21 11212280 CHEMBL464727 BXGC0035395 Licuroside C26H30O13 NIZFPXZQERMCLE-KVFWHIKKSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-6-7-16(18(31)9-15)17(30)8-3-13-1-4-14(29)5-2-13/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1 (E)-1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 550.17 14282455 50362888 CHEMBL1940910 BXGC0035396 Guan-fu base A C24H31NO6 OGNUSOJAYIHLNS-CGMBEVFJSA-N CC(=O)O[C@H]1C[C@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@@H]3C[C@]12[C@H]5[C@H](O)[C@H](C([C@]41O)OC(=O)C)C(=C)C2 InChI=1S/C24H31NO6/c1-10-5-22-8-14-17-21(4)6-13(30-11(2)26)7-23(17)18(22)16(28)15(10)19(31-12(3)27)24(22,29)20(23)25(14)9-21/h13-20,28-29H,1,5-9H2,2-4H3/t13-,14-,15+,16+,17+,18+,19?,20-,21+,22+,23-,24-/m0/s1 429.22 101603171 BXGC0035397 Yesanchinoside G C53H88O23 YDVCBZBJXUJXJK-GPVWWQEUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@@H]([C@@]4([C@@H]3C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H]3[C@@](O[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(CCC=C(C)C)C)C)O)C2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C InChI=1S/C53H88O23/c1-22(2)10-9-13-52(7,76-47-43(68)39(64)37(62)28(73-47)21-70-45-41(66)34(59)25(57)20-69-45)23-11-15-51(6)33(23)24(56)16-30-50(5)14-12-32(49(3,4)29(50)17-31(58)53(30,51)8)74-48-44(40(65)36(61)27(19-55)72-48)75-46-42(67)38(63)35(60)26(18-5 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-7,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3 1092.57 101201457 BXGC0035398 Kushenin C16H14O5 NYGZYUAVZPIKBZ-ZBEGNZNMSA-N COc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1ccc(c2)O InChI=1S/C16H14O5/c1-19-15-5-10-11-7-20-13-4-8(17)2-3-9(13)16(11)21-14(10)6-12(15)18/h2-6,11,16-18H,7H2,1H3/t11-,16-/m0/s1 (6aR,11aR)-8-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 286.08 21676223 BXGC0035399 Lobechinenoid B C29H33NO7 QGCSPPKMXOJFEM-WENCSYSZSA-N COc1cc(CC[C@@H]2NCCc3c2cc(OC)c(c3)O)cc2c1O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C29H33NO7/c1-34-25-13-18(5-7-23(25)32)28-21(15-31)20-10-16(11-27(36-3)29(20)37-28)4-6-22-19-14-26(35-2)24(33)12-17(19)8-9-30-22/h5,7,10-14,21-22,28,30-33H,4,6,8-9,15H2,1-3H3/t21-,22+,28+/m1/s1 (1S)-1-[2-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol 507.23 102113528 BXGC0035400 n.a C36H56O7 RCBCHVUEAABFOB-MWGWEWCESA-N CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)CCCCC)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C36H56O7/c1-7-9-11-12-13-14-16-17-29(37)42-23-26-20-27-31-33(5,6)35(31,43-30(38)18-15-10-8-2)21-25(4)36(27,41)28-19-24(3)32(39)34(28,40)22-26/h19-20,25,27-28,31,40-41H,7-18,21-23H2,1-6H3/t25-,27+,28-,31-,34-,35+,36-/m1/s1 600.4 24813124 CHEMBL453192 BXGC0035401 3,4-Dimethoxycinnamaldehyde C11H12O3 KNUFNLWDGZQKKJ-UHFFFAOYSA-N O=CC=Cc1ccc(c(c1)OC)OC InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3 3-(3,4-dimethoxyphenyl)prop-2-enal 192.08 107557 BXGC0035402 Diplotrin B C19H18O7 CKCKGXKRQSDPEV-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2c(OC)c(OC)ccc2c(=O)c1OC InChI=1S/C19H18O7/c1-22-13-7-5-10(9-12(13)20)16-19(25-4)15(21)11-6-8-14(23-2)18(24-3)17(11)26-16/h5-9,20H,1-4H3 2-(3-hydroxy-4-methoxyphenyl)-3,7,8-trimethoxychromen-4-one 358.11 54669843 CHEMBL1910868 BXGC0035403 7-oxodehydroabietinol C20H28O2 PRZSMDYEVUSNJM-SLFFLAALSA-N OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(C)C)C InChI=1S/C20H28O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,18,21H,5,8-9,11-12H2,1-4H3/t18-,19-,20+/m0/s1 (1R,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 300.21 15715176 CHEMBL598770 BXGC0035404 2,2,2',2'-Tetramethyl-5,5'-bi[2H-naphtho[1,2-b]pyran]-6,6'-diol diacetate C34H30O6 HJRRQKPSQNLHCK-UHFFFAOYSA-N CC(=O)Oc1c(c2c3C=CC(Oc3c3c(c2OC(=O)C)cccc3)(C)C)c2C=CC(Oc2c2c1cccc2)(C)C InChI=1S/C34H30O6/c1-19(35)37-31-23-13-9-7-11-21(23)29-25(15-17-33(3,4)39-29)27(31)28-26-16-18-34(5,6)40-30(26)22-12-8-10-14-24(22)32(28)38-20(2)36/h7-18H,1-6H3 [5-(6-acetyloxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-yl] acetate 534.2 13871797 CHEMBL481076 BXGC0035405 cyclo-(Gly1-Ser-Pro2-Tyr2-Gly2-Tyr1-Pro1-Pro3) C40H50N8O11 ALXRVCOFRNFMER-JNRWAQIZSA-N OC[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N=C(CN=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccc(cc1)O)O)O)Cc1ccc(cc1)O InChI=1S/C40H50N8O11/c49-22-29-39(58)46-15-2-5-31(46)37(56)45-27(18-23-7-11-25(50)12-8-23)35(54)41-20-33(52)43-28(19-24-9-13-26(51)14-10-24)38(57)48-17-3-6-32(48)40(59)47-16-1-4-30(47)36(55)42-21-34(53)44-29/h7-14,27-32,49-51H,1-6,15-22H2,(H,41,54)(H,42,5 818.36 11764306 BXGC0035406 Taxumairol Y C26H38O11 QUOOCJSOEHOSCS-FFJMLDSGSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1([C@@H]3[C@@H]2OC[C@]3(O)[C@@H](O)C[C@@H]1OC(=O)C)C)OC(=O)C)C(O)(C)C InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-25(23(5,6)32)18(11)19(31)21(37-14(4)29)24(7)17(36-13(3)28)8-16(30)26(33)10-34-22(25)20(24)26/h15-17,19-22,30-33H,8-10H2,1-7H3/t15-,16-,17-,19+,20-,21-,22-,24+,25-,26-/m0/s1 526.24 11005902 BXGC0035407 Mearnsitrin C22H22O12 NAQNISJXKDSYJD-DHWIRCOFSA-N COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 478.11 6918652 CHEMBL3109438 BXGC0035408 epsilon-Cadinene C15H24 NOLWRMQDWRAODO-KKUMJFAQSA-N C=C1CC[C@@H]2[C@@H](C1)[C@@H](CCC2=C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,13-15H,3-9H2,1-2H3/t13-,14-,15-/m0/s1 (1S,4aR,8aS)-4,7-dimethylidene-1-propan-2-yl-1,2,3,4a,5,6,8,8a-octahydronaphthalene 204.19 12302130 BXGC0035409 GYMNASTERKOREAYNE D C19H24O3 WFUJLLBLXRMATA-VXNUQSGTSA-N C=CCCCCC/C=C\[C@@H](C#CC#C/C=C/COC(=O)C)O InChI=1S/C19H24O3/c1-3-4-5-6-7-9-12-15-19(21)16-13-10-8-11-14-17-22-18(2)20/h3,11-12,14-15,19,21H,1,4-7,9,17H2,2H3/b14-11+,15-12-/t19-/m0/s1 [(2E,8S,9Z)-8-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate 300.17 9972025 CHEMBL465855 BXGC0035410 Bruceantin C28H36O11 IRQXZTBHNKVIRL-GOTQHHPNSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 548.23 5281304 CHEMBL509895 BXGC0035411 Reserpiline C23H28N2O5 FGWJRZQNNZVCHR-SPUGTIAHSA-N COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1CC1N(C2)CCc2c1[nH]c1c2cc(c(c1)OC)OC)C InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14-,16-,19?/m1/s1 412.2 11742418 BXGC0035412 n.a C15H24 UTWPATKJYLKCTI-IZZDOVSWSA-N C=C1CCCC(=C)C/C=C/C(CC1)(C)C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,11H,1-2,5,7-10,12H2,3-4H3/b11-6+ 204.19 BXGC0035413 3,3-diiodoacrylic acid C3H2I2O2 PMILBWLQIZVIJU-UHFFFAOYSA-N IC(=CC(=O)O)I InChI=1S/C3H2I2O2/c4-2(5)1-3(6)7/h1H,(H,6,7) 3,3-diiodoprop-2-enoic acid 323.81 5325139 BXGC0035414 6-UNDECANOL C11H24O YBIXBBGRHOUVBB-UHFFFAOYSA-N CCCCCC(CCCCC)O InChI=1S/C11H24O/c1-3-5-7-9-11(12)10-8-6-4-2/h11-12H,3-10H2,1-2H3 undecan-6-ol 172.18 32045 BXGC0035415 R-Nicotine C10H14N2 SNICXCGAKADSCV-SNVBAGLBSA-N CN1CCC[C@@H]1c1cccnc1 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1 3-[(2R)-1-methylpyrrolidin-2-yl]pyridine 162.12 157672 82068 CHEMBL9732 BXGC0035416 protoemetine C19H27NO3 BBVFHYCHEWCGBH-ZQIUZPCESA-N O=CC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1)OC InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/t13-,14-,17-/m0/s1 2-[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]acetaldehyde 317.2 443421 BXGC0035417 n.a C15H12O4 OXRQIQYOXIHFBQ-CYBMUJFWSA-N Oc1cc2C[C@@H](OC(=O)c2c(c1)O)c1ccccc1 InChI=1S/C15H12O4/c16-11-6-10-7-13(9-4-2-1-3-5-9)19-15(18)14(10)12(17)8-11/h1-6,8,13,16-17H,7H2/t13-/m1/s1 256.07 BXGC0035418 n.a C27H44O UBEHHDQAQBJTAE-FQBDNAFQSA-N CC[C@H](/C=C/[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-9,18-19,21-25,28H,6,10-17H2,1-5H3/b8-7+/t18-,19-,21+,22-,23-,24-,25-,26+,27-/m1/s1 384.34 BXGC0035419 n.a C15H22O9 QSOURIMNVDBNHL-FCQGVERTSA-N OC[C@@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H]2O[C@H]2[C@H]3O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H22O9/c1-4-3-21-14(7-6(4)9(18)13-12(7)23-13)24-15-11(20)10(19)8(17)5(2-16)22-15/h3,5-20H,2H2,1H3/t5-,6+,7-,8-,9-,10+,11-,12+,13-,14-,15-/m0/s1 346.13 BXGC0035420 (-)-Geranyllinalool C20H34O IQDXAJNQKSIPGB-PRFTWSQHSA-N C=C[C@@](CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)(O)C InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+/t20-/m0/s1 (3R,6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol 290.26 11335274 BXGC0035421 withanolide B C28H38O5 ZTEVDTFJUUJBLP-MBMSZCMESA-N CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)C InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1 454.27 14236711 BXGC0035422 Isonymphaeol B C25H28O6 AMSGNHVRVKYLPO-CEMXSPGASA-N C/C(=C\Cc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-17(10-21(29)25(16)30)22-13-20(28)24-19(27)11-18(26)12-23(24)31-22/h5,7,9-12,22,26-27,29-30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1 (2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 424.19 10070991 BXGC0035423 isocrenatoside C29H34O15 FYNJOHBQQZWZTB-WLLRULDYSA-N O=C(OC[C@H]1O[C@H]2OC[C@@H](O[C@@H]2[C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H34O15/c1-12-22(35)24(37)25(38)28(41-12)44-26-23(36)20(11-39-21(34)7-3-13-2-5-15(30)17(32)8-13)43-29-27(26)42-19(10-40-29)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-33,35-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27+,28-,29+/m0/s1 [(2S,4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 622.19 44559534 CHEMBL402471 BXGC0035424 Fraxinellone C14H16O3 XYYAFLHHHZVPRN-TZMCWYRMSA-N CC1=C2C(=O)O[C@@H]([C@@]2(CCC1)C)c1cocc1 InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14-/m1/s1 (3S,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one 232.11 776141 BXGC0035425 n.a C44H65NO13 RPBALHQFWPCWRG-ATIXXGFVSA-N CO[C@@H]1/C=C/C=C(\C)/C[C@@H](C)[C@@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@H]1[C@@H]([C@@H]([C@H](C(=O)C[C@@H]([C@@H]([C@@H](C(C)C)O)C)OC(=O)/C=C/C(=NC1=C(O)CCC1=O)O)C)O)C)\OC)\C)C InChI=1S/C44H65NO13/c1-23(2)40(51)29(8)35(57-38(50)18-17-37(49)45-39-31(46)15-16-32(39)47)22-33(48)28(7)42(53)30(9)43-34(55-10)14-12-13-24(3)19-26(5)41(52)27(6)20-25(4)21-36(56-11)44(54)58-43/h12-14,17-18,20-21,23,26-30,34-35,40-43,46,51-53H,15-16,19,22H2 815.45 BXGC0035426 Himeic Acid A C22H29NO8 OKGLROPOZIVCCZ-HQPKTYMTSA-N OC(=NC(=O)c1coc(cc1=O)/C=C/CCCCCCCCC(=O)O)C[C@@H](C(=O)O)C InChI=1S/C22H29NO8/c1-15(22(29)30)12-19(25)23-21(28)17-14-31-16(13-18(17)24)10-8-6-4-2-3-5-7-9-11-20(26)27/h8,10,13-15H,2-7,9,11-12H2,1H3,(H,26,27)(H,29,30)(H,23,25,28)/b10-8+/t15-/m0/s1 (E)-11-[5-[[(3S)-3-carboxybutanoyl]carbamoyl]-4-oxopyran-2-yl]undec-10-enoic acid 435.19 11774903 CHEMBL2046773 BXGC0035427 2-Pentadecyn-1-ol C15H28O PFHRFJSUAGQBFE-UHFFFAOYSA-N CCCCCCCCCCCCC#CCO InChI=1S/C15H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-12,15H2,1H3 pentadec-2-yn-1-ol 224.21 534429 BXGC0035428 Julibroside Iii C104H165NO48 SQDOTVKCGLZBJK-QAWAJVGUSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)(C=C)C)/C)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C InChI=1S/C104H165NO48/c1-19-99(14,152-92-77(128)69(120)61(112)43(5)136-92)30-22-24-42(4)86(132)146-80-45(7)139-93(78(129)73(80)124)153-100(15,20-2)29-21-23-41(3)85(131)144-59-35-104(96(133)151-95-84(72(123)65(116)52(37-107)142-95)150-91-79(130)82(148-90-7 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R, 2196.05 20056072 CHEMBL452115 BXGC0035429 (1S,4abeta,10aalpha)-1beta-Isopropenyl-3abeta,5,8aalpha-trimethyltetradecahydrobenzo[f]azulene-5beta,8alpha-diol C20H34O2 QLUDHIWOXIXFCY-KWQGSUNZSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@]1([C@H](C2)[C@@](C)(O)CC[C@@H]1O)C)C InChI=1S/C20H34O2/c1-13(2)14-6-9-18(3)12-16-19(4,10-7-15(14)18)17(21)8-11-20(16,5)22/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15+,16+,17+,18-,19+,20+/m1/s1 (3S,3aS,5aS,6S,9S,9aS,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydro-1H-benzo[f]azulene-6,9-diol 306.26 24829354 BXGC0035430 n.a C20H28O3 XVEOIKIXOSKAFL-SDHKOVJQSA-N C=CC1=CC(=O)C2[C@H](C1C)CCC1[C@]2(C)CC(O)C(=O)C1(C)C InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11?,13-,15?,16?,17?,20-/m0/s1 (4aS,8aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione 316.2 BXGC0035431 n.a C51H84O23 XDFBPKPZMGDOHF-VGARLCSFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@](O4)(O)CC[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H] InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)33(55)22(3)67-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-41(63)43(35(57)30(17-53)70-47)73-48-42(64)44(36(58)31(18-54)71-48)72-46-40(62)38(60)34(56)29(16-52)6 1064.54 BXGC0035432 n.a C25H38O6 YHEDLQVUZPGLFG-LSEOBMIZSA-N CC(=O)O[C@H]1C[C@@H]2[C@](C1)(C)C[C@H]([C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC[C@@H]2OC(=O)C)OC(=O)C InChI=1S/C25H38O6/c1-14(26)29-17-11-20-18-8-9-19-21(30-15(2)27)7-6-10-25(19,5)23(18)22(31-16(3)28)13-24(20,4)12-17/h17-23H,6-13H2,1-5H3/t17-,18-,19-,20-,21-,22+,23+,24-,25-/m0/s1 434.27 BXGC0035433 n.a C14H22O2 OWZXGEVKINNJST-RYMFRWLXSA-N CC[C@H]1CC[C@]2([C@@H]3[C@@H]1C=C(C)C[C@H]3O)CO2 InChI=1S/C14H22O2/c1-3-10-4-5-14(8-16-14)13-11(10)6-9(2)7-12(13)15/h6,10-13,15H,3-5,7-8H2,1-2H3/t10-,11+,12+,13+,14+/m0/s1 222.16 BXGC0035434 Methyl 3,4,5-trimethoxycinnamate C13H16O5 KLXHCGFNNUQTEY-WAYWQWQTSA-N COC(=O)/C=C\c1cc(OC)c(c(c1)OC)OC InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5- methyl (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate 252.1 6431041 BXGC0035435 SUGIOL C20H28O2 IPEHJNRNYPOFII-ROPPNANJSA-N O=C1CC2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18?,20-/m1/s1 (4aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 300.21 5321549 BXGC0035436 ajmalinium C20H26N2O2 CJDRUOGAGYHKKD-HEFSZTOGSA-O CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1C2[C@@H](O)[C@]2([C@H]3[N+](C)c3c2cccc3)C1 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1 327.21 45266687 BXGC0035437 Hookerianamide K C25H42N2 JLDLXPZTQHZTBT-JYNQZMPESA-N CN([C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C)C InChI=1S/C25H42N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h11,16-17,19-21,23H,8-10,12-15H2,1-7H3/t17-,19-,20-,21+,23-,24-,25+/m0/s1 (3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine 370.33 25016412 50272490 CHEMBL496488 BXGC0035438 n.a C54H88O25 BEEJZTKKIGKODU-NQLGLYBNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@H]2O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H]( InChI=1S/C54H88O25/c1-21-29(58)32(61)38(67)46(73-21)78-40-34(63)31(60)25(18-56)75-47(40)79-41-36(65)35(64)39(44(70)71)77-48(41)76-28-11-12-51(4)26(52(28,5)19-57)10-13-54(7)27(51)9-8-22-23-16-49(2,42(68)43(69)50(23,3)14-15-53(22,54)6)20-72-45-37(66)33(62)3 1136.56 BXGC0035439 Lupeol C30H50O MQYXUWHLBZFQQO-CZYRXZFSSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1C1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21?,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 426.39 44586882 BXGC0035440 n.a C20H33BrO2 WJKFHIRVWBSMNS-GJCUDGATSA-N C=C[C@@]1(C)CC[C@@H]2O[C@@]2(C)CC[C@@H]2[C@](O1)(C)CC[C@@H](C2(C)C)Br InChI=1S/C20H33BrO2/c1-7-18(4)11-10-16-20(6,22-16)12-8-14-17(2,3)15(21)9-13-19(14,5)23-18/h7,14-16H,1,8-13H2,2-6H3/t14-,15-,16-,18-,19-,20-/m0/s1 384.17 BXGC0035441 Pterocarpan C15H12O2 LZEPVVDVBJUKSG-UHFFFAOYSA-N c1ccc2c(c1)C1Oc3c(C1CO2)cccc3 InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene 224.08 6451349 BXGC0035442 parellin C18H15ClO6 FZBRFXCENCOJRK-UHFFFAOYSA-N COc1c(Cl)c(C)c2c(c1C)OC(=O)c1c(O2)c(C=O)c(cc1C)O InChI=1S/C18H15ClO6/c1-7-5-11(21)10(6-20)17-12(7)18(22)25-16-9(3)14(23-4)13(19)8(2)15(16)24-17/h5-6,21H,1-4H3 2-chloro-9-hydroxy-3-methoxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde 362.06 16109864 BXGC0035443 L-Cysteic acid C3H7NO5S XVOYSCVBGLVSOL-REOHCLBHSA-N OC(=O)[C@H](CS(=O)(=O)O)N InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 (2R)-2-amino-3-sulfopropanoic acid 169 72886 DB03661 OCS BXGC0035444 n.a C20H32O2 FQRUMNRVRNVNSI-DWIKVQACSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)CO InChI=1S/C20H32O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19-,20+/m0/s1 (1R,4aS,4bR,7R,9R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol 304.24 13966170 BXGC0035445 n.a C15H22O3 HBUGIBGCLANIPI-BEDWUZKKSA-N C[C@@H]1[C@H]2CC(C[C@H]2[C@@H](c2c([C@@H]1O)coc2)O)(C)C InChI=1S/C15H22O3/c1-8-9-4-15(2,3)5-10(9)14(17)12-7-18-6-11(12)13(8)16/h6-10,13-14,16-17H,4-5H2,1-3H3/t8-,9-,10-,13-,14+/m1/s1 250.16 BXGC0035446 Cynanoside H C41H62O16 JMLUQNLKDNOKLQ-GXSGDHTCSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@]1([C@H](OC3=O)CO2)O)C InChI=1S/C41H62O16/c1-19-35(44)29(47-6)14-34(51-19)56-36-20(2)52-32(13-26(36)42)57-37-21(3)53-33(15-30(37)48-7)54-28-12-22-8-10-24-25(39(22,4)16-27(28)43)11-9-23-17-49-40(5)41(23,46)31(18-50-40)55-38(24)45/h8,17,19-21,24-37,42-44,46H,9-16,18H2,1-7H3/t19-, 810.4 11205104 BXGC0035447 2'-O-acetylactein C39H58O12 KWPBPWVYOWXHER-WXAFHJEHSA-N CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)C[C@@H](OC(=O)C)[C@]2([C@@]1(C)CC1[C@@H]2[C@H](C)CC2(O1)OC(C1(C2O1)C)O)C InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-22-14-34(6)24-10-9-23-33(4,5)25(48-30-29(47-20(3)41)28(43)21(42)16-45-30)11-12-37(23)17-38(24,37)15-26(46-19(2)40)35(34,7)27(18)22/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21-,22?,23+,24+,25+,26-,27+,2 718.39 101110571 BXGC0035448 Methylbrevifolin Carboxylate C14H10O8 JNWDNAASYHRXMG-UHFFFAOYSA-N COC(=O)C1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3 methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate 306.04 5319518 50415047 CHEMBL567076 BXGC0035449 Hymenolin C15H20O4 OYBKYXUMZIXQDT-DMFLFAPQSA-N O=C1O[C@@H]2[C@H]([C@@H]1C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-10,12,18H,4-5H2,1-3H3/t8-,9-,10-,12+,14-,15+/m0/s1 (3S,3aS,6S,6aS,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-3,3a,4,5,6,9b-hexahydroazuleno[8,7-b]furan-2,9-dione 264.14 10989149 BXGC0035450 alpinetin C16H14O4 QQQCWVDPMPFUGF-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)CC(O2)c1ccccc1 InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3 7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one 270.09 4053302 CHEMBL427218 BXGC0035451 (3R,4S)-2,5-Dimethyl-3,4-hexanediol C8H18O2 UEGKGPFVYRPVCC-OCAPTIKFSA-N O[C@H]([C@@H](C(C)C)O)C(C)C InChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3/t7-,8+ (3S,4R)-2,5-dimethylhexane-3,4-diol 146.13 13072631 BXGC0035452 Qinghaosu V C15H22O3 YDQMBNMUQASHKN-UHFFFAOYSA-N CC1CCC2C3C1CCC(C3OC(=O)C2=C)(C)O InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3 250.16 5320817 BXGC0035453 n.a C26H34O7 IWYHWTWGKBGNTO-YYLILPFVSA-N COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@@](C1=C)(C)C[C@@H]1[C@]2(C)CC=C2[C@@]1(C)CCC(=O)OC2(C)C InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h9,16,31H,1,10-13H2,2-8H3/t16-,22+,23-,24-,25-,26-/m0/s1 458.23 BXGC0035454 4-Epi-curcumenol C15H22O2 ISFMXVMWEWLJGJ-PAPYEOQZSA-N CC(=C1C[C@]23O[C@]1(O)C=C([C@@H]3CC[C@H]2C)C)C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12+,14+,15-/m1/s1 234.16 11128245 CHEMBL2386509 BXGC0035455 Carpachromene C20H16O5 YXOATFKTEDZPFL-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 336.1 10449654 CHEMBL4177103 BXGC0035456 n.a C13H18O3 YRQZONGPMRIGCN-ZDUSSCGKSA-N Cc1ccc(c(c1)O)[C@]1(C)COC(O1)(C)C InChI=1S/C13H18O3/c1-9-5-6-10(11(14)7-9)13(4)8-15-12(2,3)16-13/h5-7,14H,8H2,1-4H3/t13-/m0/s1 222.13 BXGC0035457 5,6,3',5'-Tetrahydroxy-3,7,8,4'-tetramethoxyflavone C19H18O10 UPLDEGKZHMADGM-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)O InChI=1S/C19H18O10/c1-25-15-8(20)5-7(6-9(15)21)14-17(26-2)12(23)10-11(22)13(24)18(27-3)19(28-4)16(10)29-14/h5-6,20-22,24H,1-4H3 2-(3,5-dihydroxy-4-methoxyphenyl)-5,6-dihydroxy-3,7,8-trimethoxychromen-4-one 406.09 44260073 BXGC0035458 6,7-Dihydrogeraniol C10H20O JNAWJUOCXKIHHG-JXMROGBWSA-N OC/C=C(/CCCC(C)C)\C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h7,9,11H,4-6,8H2,1-3H3/b10-7+ (E)-3,7-dimethyloct-2-en-1-ol 156.15 5365836 BXGC0035459 1- decanol C20H42O2 AHTIKRKNSPTMBE-UHFFFAOYSA-N CCCCCCCCCCOC(CCCCCCCCC)O InChI=1S/C20H42O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h20-21H,3-19H2,1-2H3 1-decoxydecan-1-ol 314.32 106969 BXGC0035460 3-Geranyloxyemodin anthrone C25H28O4 ZAHZJSNPMSTJBM-LZYBPNLTSA-N C/C(=C\COc1cc(O)c2c(c1)Cc1c(C2=O)c(O)cc(c1)C)/CCC=C(C)C InChI=1S/C25H28O4/c1-15(2)6-5-7-16(3)8-9-29-20-13-19-12-18-10-17(4)11-21(26)23(18)25(28)24(19)22(27)14-20/h6,8,10-11,13-14,26-27H,5,7,9,12H2,1-4H3/b16-8+ 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,8-dihydroxy-6-methyl-10H-anthracen-9-one 392.2 23661636 BXGC0035461 n.a C35H66O8 IRCFRVYGUCFTPA-JGWFSPKTSA-N CCCCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33+,34-/m0/s1 614.48 BXGC0035462 plicatol A C17H16O5 DRZYTLJQXLHYME-UHFFFAOYSA-N COc1c(OC)c2cc(O)cc(c2c2c1cccc2O)OC InChI=1S/C17H16O5/c1-20-13-8-9(18)7-11-15(13)14-10(5-4-6-12(14)19)16(21-2)17(11)22-3/h4-8,18-19H,1-3H3 4,9,10-trimethoxyphenanthrene-2,5-diol 300.1 44445445 CHEMBL438339 BXGC0035463 (-)-6-O-Desmethylantofine C22H23NO3 BFZAOGGSKQRCNS-CYBMUJFWSA-N COc1cc2c(cc1OC)c1C[C@H]3CCCN3Cc1c1c2cc(O)cc1 InChI=1S/C22H23NO3/c1-25-21-10-18-16-8-13-4-3-7-23(13)12-20(16)15-6-5-14(24)9-17(15)19(18)11-22(21)26-2/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/t13-/m1/s1 (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-ol 349.17 9975115 CHEMBL484042 BXGC0035464 4,6-cholestadien-3-one C27H42O XIWMRKFKSRYSIJ-GYKMGIIDSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)C)C InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 382.32 3034666 CHEMBL68121 BXGC0035465 n.a C43H52N2O15 MGBXEJCVVOOFHS-JFYYQVSQSA-N COc1ccc(cc1)[C@@]1(Oc2cc(OC)cc(c2C(=O)[C@@H]([C@H]1c1ccccc1)C(=NCCCCN=C(/C(=C/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C)O)O)OC)C(=O)OC InChI=1S/C43H52N2O15/c1-24(17-20-58-41-38(50)37(49)35(47)31(23-46)59-41)39(51)44-18-9-10-19-45-40(52)33-34(25-11-7-6-8-12-25)43(42(53)57-5,26-13-15-27(54-2)16-14-26)60-30-22-28(55-3)21-29(56-4)32(30)36(33)48/h6-8,11-17,21-22,31,33-35,37-38,41,46-47,49-50H 836.34 BXGC0035466 (1S)-1-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydro-5alpha-hydroxy-7alpha-methylcyclopenta[c]pyran-4-carboxylic acid C16H24O10 YQLBRAQABHCUCV-JCUQURLMSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)C[C@H]3O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-5-2-7(18)10-6(14(22)23)4-24-15(9(5)10)26-16-13(21)12(20)11(19)8(3-17)25-16/h4-5,7-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,7+,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1 (1S,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 376.14 102019700 BXGC0035467 Ajugamarin C29H40O10 HZPBAEMQRBYDPW-LSDXYIOTSA-N C/C=C(/C(=O)O[C@@H]1CC[C@@]2([C@]3([C@H]1[C@@](C)(CC(C1=CC(=O)OC1)O)[C@H](C)C[C@@H]3OC(=O)C)COC(=O)C)CO2)\C InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21?,22-,23+,25-,27+,28+,29-/m1/s1 [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate 548.26 101277250 BXGC0035468 MEGxp0_001833 C20H20O6 CITFYDYEWQIEPX-VQTJNVASSA-N CC(=CCOc1cc2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2c(c1)O)O)C InChI=1S/C20H20O6/c1-11(2)7-8-25-14-9-15(22)17-16(10-14)26-20(19(24)18(17)23)12-3-5-13(21)6-4-12/h3-7,9-10,19-22,24H,8H2,1-2H3/t19-,20+/m0/s1 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one 356.13 23900109 BXGC0035469 3,4-Dihydroxyphenylethyl Beta-D-Glucopyranoside C14H20O8 PQQITYGQJLPDFC-RKQHYHRCSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1 (2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 316.12 5316821 CHEMBL1689261 BXGC0035470 ent-Rhinacanthin A C15H14O4 ZWWVIPQQWSJFHS-NSHDSACASA-N O=C1C2=C(C[C@@H](C(O2)(C)C)O)C(=O)c2c1cccc2 InChI=1S/C15H14O4/c1-15(2)11(16)7-10-12(17)8-5-3-4-6-9(8)13(18)14(10)19-15/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione 258.09 102098593 BXGC0035471 Picrotoxin C15H18O7.C15H16O6 VJKUPQSHOVKBCO-AHMKVGDJSA-N CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1([C@]3([C@@H]2OC(=O)[C@]23[C@@H](C1)O2)C)O.O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7-,8-,9-,13-,14-,15+;6-,7+,8-,9-,10-,13-,14 310.11 6473767 BXGC0035472 n.a C36H30O16 VKWZFIDWHLCPHJ-SEVDZJIVSA-M OC(=O)[C@H](OC(=O)C1=Cc2cc(O)c(cc2[C@H]([C@@H]1C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)[O-] InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/p-1/t29-,30-,31-,32-/m1 717.15 BXGC0035473 (2R)-3-(3,4-dihydroxyphenyl)-2-[(1R,2S)-1-(3,4-dihydroxyphenyl)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-oxido-1-oxopropan-2-yl]oxycarbonyl-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxypropanoate C36H30O16 VKWZFIDWHLCPHJ-SEVDZJIVSA-L OC(=O)[C@H](OC(=O)C1=Cc2cc(O)c(cc2[C@H]([C@@H]1C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)[O-])c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)[O-] InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/p-2/t29-,30-,31-,32-/m1 (2R)-2-[(1R,2S)-3-[(1R)-1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoate 716.14 5320234 BXGC0035474 rabdosiin C36H30O16 VKWZFIDWHLCPHJ-SEVDZJIVSA-N OC(=O)[C@H](OC(=O)C1=Cc2cc(O)c(cc2[C@H]([C@@H]1C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)O InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/t29-,30-,31-,32-/m1/s1 (2R)-2-[(1R,2S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 471121 CHEMBL355103 BXGC0035475 Methyl guaia-1(10),11-dien-15-carboxylate C16H24O2 HOXPWZTVWIBECM-UHFFFAOYSA-N COC(=O)C1=C2CCC(C2CC(CC1)C(=C)C)C InChI=1S/C16H24O2/c1-10(2)12-6-8-14(16(17)18-4)13-7-5-11(3)15(13)9-12/h11-12,15H,1,5-9H2,2-4H3 methyl 1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulene-4-carboxylate 248.18 5319669 BXGC0035476 3-Hydroxycoumarin C9H6O3 MJKVTPMWOKAVMS-UHFFFAOYSA-N O=c1oc2ccccc2cc1O InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H 3-hydroxychromen-2-one 162.03 13650 SE2 50206007 CHEMBL150372 BXGC0035477 maytenoquinone C20H26O3 FJUSKWFHSTVMNR-AZUAARDMSA-N O=C1C=C2C(=CC(=O)[C@@H]3[C@]2(C)CCCC3(C)C)C(=C1O)C(C)C InChI=1S/C20H26O3/c1-11(2)16-12-9-15(22)18-19(3,4)7-6-8-20(18,5)13(12)10-14(21)17(16)23/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1 (4bS,8aS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione 314.19 45109910 BXGC0035478 Hyphenrone F C34H54O4 NOYQMPQYCHYXQU-IWCUYGLTSA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@H](CC=C(C)C)C(=O)[C@](C(=O)[C@H]1C(=O)C(C)C)(O)CC=C(C)C)C InChI=1S/C34H54O4/c1-22(2)13-12-19-33(11)28(17-15-24(5)6)21-27(16-14-23(3)4)31(36)34(38,20-18-25(7)8)32(37)29(33)30(35)26(9)10/h13-15,18,26-29,38H,12,16-17,19-21H2,1-11H3/t27-,28-,29+,33+,34+/m0/s1 (2R,4R,5R,6S,8S)-2-hydroxy-5-methyl-2,6,8-tris(3-methylbut-2-enyl)-5-(4-methylpent-3-enyl)-4-(2-methylpropanoyl)cyclooctane-1,3-dione 526.4 12137354 CHEMBL3581586 BXGC0035479 1,2-epoxyoctadecane C18H36O QBJWYMFTMJFGOL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC1CO1 InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19-18/h18H,2-17H2,1H3 2-hexadecyloxirane 268.28 23872 BXGC0035480 14-Hydroxyherbertenol C15H22O2 AOYZAQMDZPHFIS-HUUCEWRRSA-N OC[C@@]1(C)CCC[C@]1(C)c1cc(C)ccc1O InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(3)8-4-7-14(15,2)10-16/h5-6,9,16-17H,4,7-8,10H2,1-3H3/t14-,15-/m1/s1 2-[(1S,2S)-2-(hydroxymethyl)-1,2-dimethylcyclopentyl]-4-methylphenol 234.16 11817183 BXGC0035481 n.a C38H57ClN2O8 YSZWKXRRCFZDNI-WDCWCBICSA-N ClCCCC[C@@H]1CCCC[C@H](C)[C@@H](OC(=N)O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)OC(=N)O)C)CCCC InChI=1S/C38H57ClN2O8/c1-4-5-14-25-15-8-6-12-23(2)36(49-38(41)47)28-21-31(44)34(32(45)22-28)26(17-10-11-18-39)16-9-7-13-24(3)35(48-37(40)46)27-19-29(42)33(25)30(43)20-27/h19-26,35-36,42-45H,4-18H2,1-3H3,(H2,40,46)(H2,41,47)/t23-,24-,25-,26-,35+,36+/m0/s1 704.38 BXGC0035482 9-Isobutyryloxy-8,10-Dehydrothymol C14H18O3 OJQZUKANZQGITH-UHFFFAOYSA-N O=C(C(C)C)OCC(=C)c1ccc(cc1O)C InChI=1S/C14H18O3/c1-9(2)14(16)17-8-11(4)12-6-5-10(3)7-13(12)15/h5-7,9,15H,4,8H2,1-3H3 2-(2-hydroxy-4-methylphenyl)prop-2-enyl 2-methylpropanoate 234.13 14432745 CHEMBL1795994 BXGC0035483 isodurenol C10H14O WEJVHFVGNQBRGH-UHFFFAOYSA-N Cc1c(C)cc(c(c1C)O)C InChI=1S/C10H14O/c1-6-5-7(2)10(11)9(4)8(6)3/h5,11H,1-4H3 2,3,4,6-tetramethylphenol 150.1 76719 CHEMBL4287899 BXGC0035484 Dihydroxanthatin C15H20O3 OJOBWKNNIJPJRN-FXSQWFEKSA-N CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,11,13-14H,7-8H2,1-3H3/b5-4+/t9-,11-,13+,14-/m0/s1 (3S,3aR,7S,8aS)-3,7-dimethyl-6-[(E)-3-oxobut-1-enyl]-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one 248.14 11379652 CHEMBL3594244 BXGC0035485 Brucinum C23H26N2O4 RRKTZKIUPZVBMF-WECJKWEMSA-N COc1cc2c(cc1OC)N1C3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2 InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22?,23+/m0/s1 (4aR,5aS,8aR,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 394.19 111097 BXGC0035486 n.a C26H28O14 HLPYRSVVUHDPSQ-JMBXRYBUSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C26H28O14/c1-9-17(31)20(34)24(40-25-21(35)18(32)14(30)8-36-25)26(37-9)39-23-19(33)16-13(29)6-12(28)7-15(16)38-22(23)10-2-4-11(27)5-3-10/h2-7,9,14,17-18,20-21,24-32,34-35H,8H2,1H3/t9-,14+,17-,18-,20+,21+,24+,25-,26+/m0/s1 564.15 BXGC0035487 n.a C24H26O12 UISHDAWKARYGNJ-FKYCOBHJSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O12/c1-31-13-5-4-10(6-14(13)32-2)22-23(33-3)19(28)17-12(26)7-11(8-15(17)35-22)34-24-21(30)20(29)18(27)16(9-25)36-24/h4-8,16,18,20-21,24-27,29-30H,9H2,1-3H3/t16-,18-,20+,21-,24-/m1/s1 506.14 BXGC0035488 baccharinoid B4 C29H38O11 ZGOCMMMDEQOCDU-APBVVRNWSA-N O=C1/C=C\C=C\[C@@H](OC[C@H](O)[C@@]2([C@@H](C(=O)OC[C@]34[C@]5([C@H](O1)C[C@H](C15OC1)O[C@@H]4C=C([C@@H](C3)O)C)C)O2)C)[C@H](O)C InChI=1S/C29H38O11/c1-15-9-21-28(11-17(15)31)13-36-25(34)24-26(3,40-24)19(32)12-35-18(16(2)30)7-5-6-8-23(33)39-20-10-22(38-21)29(14-37-29)27(20,28)4/h5-9,16-22,24,30-32H,10-14H2,1-4H3/b7-5+,8-6-/t16-,17-,18-,19+,20-,21-,22-,24-,26-,27-,28-,29?/m1/s1 562.24 21678373 BXGC0035489 TEUCRENONE C15H22O2 SAJFRLDIWQUNCQ-RBSFLKMASA-N O=C1C=C(C)[C@@H]2[C@](C1)(C)CC[C@](C2)(O)C(=C)C InChI=1S/C15H22O2/c1-10(2)15(17)6-5-14(4)8-12(16)7-11(3)13(14)9-15/h7,13,17H,1,5-6,8-9H2,2-4H3/t13-,14-,15-/m1/s1 (4aS,6R,8aR)-6-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-4a,5,7,8-tetrahydro-1H-naphthalen-2-one 234.16 10105443 CHEMBL1949800 BXGC0035490 (+)-(7''s,8S,8'r,8''r)-4,4''-Dihydroxy-3,3',3'',5'-Tetramethoxy-4',8''-Oxy-8,8'-Sesquineolignan-7''-Ol C31H40O8 SXBVVAJDHDRCBF-YFKFKODSSA-N COc1cc(C[C@H]([C@H](Cc2ccc(c(c2)OC)O)C)C)cc(c1O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)C)OC InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20+,30+/m0/s1 4-[(2S,3R)-4-[4-[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-2,3-dimethylbutyl]-2-methoxyphenol 540.27 53344594 CHEMBL1812646 BXGC0035491 n.a C43H77NO4 QYWYFOXGSYMIMO-LAZCQPEQSA-N CCCCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/COC(=O)CCCCCCCCCCCC/C=C\CCCCC InChI=1S/C43H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)48-40-41(37-38-44)39-47-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,37H,3-10,12,14-36,39-40H2,1-2H3/b13-11-,41-37- 671.59 BXGC0035492 Nortracheloside C26H32O12 ITTBAZPFKIZCOW-SCAPWDEESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)CC2COC(=O)C2(O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O12/c1-34-18-9-14(3-5-16(18)28)10-26(33)15(12-36-25(26)32)7-13-4-6-17(19(8-13)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15?,20-,21-,22+,23-,24-,26?/m1/s1 3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 536.19 5320221 BXGC0035493 hyacinthacine B7 C9H17NO4 PIBHCJDPQRCONN-ZLFMKPOPSA-N OC[C@@H]1[C@@H](O)[C@H]([C@@H]2N1[C@@H](C)C[C@H]2O)O InChI=1S/C9H17NO4/c1-4-2-6(12)7-9(14)8(13)5(3-11)10(4)7/h4-9,11-14H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-/m0/s1 (1S,2R,3R,5S,7R,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 203.12 16736266 CHEMBL437108 BXGC0035494 claussequinone C16H14O5 PDAKXMIQFUHWQC-JTQLQIEISA-N COC1=CC(=O)C(=CC1=O)[C@@H]1COc2c(C1)ccc(c2)O InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3/t10-/m0/s1 2-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione 286.08 332771 CHEMBL446542 BXGC0035495 n.a C20H28O7 NJLPUPGLCFTKPE-KLHDPTGMSA-N C/C=C(/C(=O)O[C@@H]1C/C(=C/[C@@H](O)[C@@H]([C@@]2([C@H]([C@H]3[C@H]1[C@@H](C)C(=O)O3)O2)C)O)/C)\C InChI=1S/C20H28O7/c1-6-10(3)18(23)25-13-8-9(2)7-12(21)16(22)20(5)17(27-20)15-14(13)11(4)19(24)26-15/h6-7,11-17,21-22H,8H2,1-5H3/b9-7+,10-6+/t11-,12-,13-,14+,15-,16+,17+,20-/m1/s1 380.18 BXGC0035496 1-Methoxycarbonyl-Beta-Carboline C13H10N2O2 FRNCTTUBAHKEBZ-UHFFFAOYSA-N COC(=O)c1nccc2c1[nH]c1c2cccc1 InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3 methyl 9H-pyrido[3,4-b]indole-1-carboxylate 226.07 597266 CHEMBL2229719 BXGC0035497 n.a C24H34O7 QLAJOCWFNJFMSZ-MXBQSRFLSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@H]([C@@H]1[C@H]([C@@H]2OC(=O)C)O)C)O)(C)C InChI=1S/C24H34O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(27)21(31-14(3)26)24(28)22(4,5)9-7-18(23(16,24)6)30-13(2)25/h8,10,12,16,18-21,27-28H,7,9,11H2,1-6H3/t12-,16-,18-,19-,20+,21-,23-,24+/m0/s1 434.23 BXGC0035498 n.a C27H33NO13 HVJKGSOYHDJBEK-MBVIDQTGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)OC(=O)/C=C/c2ccc(cc2)OC(=O)CN)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H33NO13/c1-12-17(39-19(30)7-4-13-2-5-14(6-3-13)38-20(31)9-28)8-15-16(25(35)36)11-37-26(21(12)15)41-27-24(34)23(33)22(32)18(10-29)40-27/h2-7,11-12,15,17-18,21-24,26-27,29,32-34H,8-10,28H2,1H3,(H,35,36)/b7-4+/t12-,15+,17-,18+,21+,22+,23-,24+,26- 579.2 BXGC0035499 n.a C44H78O2 BHGYUIZFHKUJAB-WJJWHFSHSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35+,37-,38-,39+,40-,41-,43-,44+/m0/s1 638.6 BXGC0035500 1alpha-acetoxy-2alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran C38H40O10 FCQBGPOADKWYEG-MNRUEBDGSA-N CC(=O)O[C@H]1[C@@H](O)C[C@H]([C@@]23[C@]1(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C InChI=1S/C38H40O10/c1-23-20-29(40)32(45-24(2)39)37(22-44-33(41)25-14-8-5-9-15-25)30(46-34(42)26-16-10-6-11-17-26)21-28-31(38(23,37)48-36(28,3)4)47-35(43)27-18-12-7-13-19-27/h5-19,23,28-32,40H,20-22H2,1-4H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1 656.26 16109787 CHEMBL387145 BXGC0035501 Eupteleasaponin V acetate C48H72O18 LYWXZPBBKGMADN-ZRSIXBBYSA-N C=C1CC[C@@]23[C@@H](C1)[C@@]1(OC3=O)[C@H]3O[C@H]3[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C48H72O18/c1-20-9-14-47-16-15-46(8)45(7)13-10-25-43(4,5)27(11-12-44(25,6)37(45)36-38(63-36)48(46,26(47)17-20)66-42(47)57)62-39-33(56)34(23(50)18-59-39)64-41-35(31(54)29(52)24(61-41)19-58-22(3)49)65-40-32(55)30(53)28(51)21(2)60-40/h21,23-41,50-56H 936.47 10629660 BXGC0035502 n.a C30H48O5 VAOQHSXZCXPYTR-XPISWZESSA-N O[C@@H]1[C@H](O)[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)C(=O)O InChI=1S/C30H48O5/c1-25(2)16-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,7)28(17,6)14-15-30(18,24(34)35)23(33)22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 488.35 BXGC0035503 Citronellyl acetate C12H22O2 JOZKFWLRHCDGJA-NSHDSACASA-N C[C@@H](CCC=C(C)C)CCOC(=O)C InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m0/s1 [(3S)-3,7-dimethyloct-6-enyl] acetate 198.16 6999975 BXGC0035504 corydaline C22H27NO4 VRSRXLJTYQVOHC-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1OC)C(C)c1c(C3)c(OC)c(cc1)OC InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3 2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline 369.19 326549 BXGC0035505 ophiopogonanone G C19H20O8 UGJMSWMTFGFAQD-SNVBAGLBSA-N COc1ccc(c(c1O)O)C[C@@H]1COc2c(C1=O)c(O)c(c(c2OC)O)C InChI=1S/C19H20O8/c1-8-13(20)12-15(22)10(7-27-18(12)19(26-3)14(8)21)6-9-4-5-11(25-2)17(24)16(9)23/h4-5,10,20-21,23-24H,6-7H2,1-3H3/t10-/m1/s1 (3R)-3-[(2,3-dihydroxy-4-methoxyphenyl)methyl]-5,7-dihydroxy-8-methoxy-6-methyl-2,3-dihydrochromen-4-one 376.12 46886411 CHEMBL1090923 BXGC0035506 3,13-octadecadien-1-ol C18H34O QBNCGBJHGBGHLS-UHFFFAOYSA-N CCCCC=CCCCCCCCCC=CCCO InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,15-16,19H,2-4,7-14,17-18H2,1H3 octadeca-3,13-dien-1-ol 266.26 543438 BXGC0035507 n.a C35H64O6 GBNCDYGXXWZSAO-IHWIRAEQSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@H](O1)[C@@H](CCCC[C@@H](CCCCCCCC1=C[C@H](OC1=O)C)O)O)O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31+,32-,33-,34+/m1/s1 580.47 BXGC0035508 achillin C15H18O3 BJPSSVHNEGMBDQ-OAACRXHESA-N C[C@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1 (3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione 246.13 442139 BXGC0035509 n.a C20H34O3 NSRKLZRKJJQJLD-LPXKSRHMSA-N OCC[C@H](CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16-,17-,19+,20-/m0/s1 322.25 BXGC0035510 n.a C21H22O7 HQXMJYFFQYYWMB-IOMROCGXSA-N O[C@H]1CC[C@H]([C@@H]1OC=Cc1ccc(c(c1)O)O)OC=Cc1ccc(c(c1)O)O InChI=1S/C21H22O7/c22-15-3-1-13(11-18(15)25)7-9-27-20-6-5-17(24)21(20)28-10-8-14-2-4-16(23)19(26)12-14/h1-4,7-12,17,20-26H,5-6H2/t17-,20+,21+/m0/s1 386.14 BXGC0035511 Clausenaline A C19H17NO2 JTLPYPDVILWNBL-UHFFFAOYSA-N COc1c2CC(=C(C)C)C(=O)c2cc2c1[nH]c1c2cccc1 InChI=1S/C19H17NO2/c1-10(2)12-8-15-14(18(12)21)9-13-11-6-4-5-7-16(11)20-17(13)19(15)22-3/h4-7,9,20H,8H2,1-3H3 10-methoxy-2-propan-2-ylidene-1,9-dihydrocyclopenta[b]carbazol-3-one 291.13 57409551 CHEMBL2036038 BXGC0035512 3,5-Hexalobine A C18H23N INIDEOMFSQHQLH-UHFFFAOYSA-N CC(=CCc1ccc2c(c1)c(CC=C(C)C)c[nH]2)C InChI=1S/C18H23N/c1-13(2)5-7-15-8-10-18-17(11-15)16(12-19-18)9-6-14(3)4/h5-6,8,10-12,19H,7,9H2,1-4H3 3,5-bis(3-methylbut-2-enyl)-1H-indole 253.18 10243997 BXGC0035513 n.a C15H22O4 VRJXHZFMWFCEBQ-ZANVPECISA-N OCc1c(ccc2c1O[C@@H](C2)C(O)(C)C)C[C@@H](O)C InChI=1S/C15H22O4/c1-9(17)6-10-4-5-11-7-13(15(2,3)18)19-14(11)12(10)8-16/h4-5,9,13,16-18H,6-8H2,1-3H3/t9-,13-/m0/s1 266.15 BXGC0035514 methyl 3-(4-trimethylsilyloxyphenyl)propanoate C13H20O3Si RDFZZIOGYFTNSR-UHFFFAOYSA-N COC(=O)CCc1ccc(cc1)O[Si](C)(C)C InChI=1S/C13H20O3Si/c1-15-13(14)10-7-11-5-8-12(9-6-11)16-17(2,3)4/h5-6,8-9H,7,10H2,1-4H3 methyl 3-(4-trimethylsilyloxyphenyl)propanoate 252.12 601812 BXGC0035515 n.a C44H72O11 LVWVMRBMGDJZLM-LTTHUTCXSA-N CC[C@@H]1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H]([C@H]([C@@H](/C=C/C(=O)O[C@H]2[C@H]([C@@H](CC1)O[C@@]1(CC[C@H]([C@H](O1)C[C@H](O)C)C)C2)C)C)O)C InChI=1S/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-1 776.51 BXGC0035516 n.a C15H24 WNRBYZQFEBIUGD-GJZGRUSLSA-N CC1=CCC[C@@]2([C@H]1CC(=C(C)C)CC2)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,14H,5,7-10H2,1-4H3/t14-,15-/m0/s1 204.19 BXGC0035517 Taxuspine A C42H48O11 MWIQLLBFLJOMOS-MHXMLUCXSA-N O=C(O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)C[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C)C(O)(C)C)C)/C=C/c1ccccc1 InChI=1S/C42H48O11/c1-24-31-22-42(40(6,7)48)23-33(49-26(3)43)25(2)36(42)37(53-39(47)30-17-13-10-14-18-30)38(51-28(5)45)41(31,8)34(50-27(4)44)21-32(24)52-35(46)20-19-29-15-11-9-12-16-29/h9-20,31-34,37-38,48H,1,21-23H2,2-8H3/b20-19+/t31-,32+,33+,34+,37-,38+ [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate 728.32 10417482 CHEMBL338240 BXGC0035518 matrine C15H24N2O ZSBXGIUJOOQZMP-JLNYLFASSA-N O=C1CCC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1 248.19 91466 CHEMBL204860 BXGC0035519 Amygdalin C20H27NO11 XUCIJNAGGSZNQT-JHSLDZJXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H](c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile 457.16 656516 CHEMBL461727 BXGC0035520 Dehydrologanin C17H24O10 LPOVXLVQNSEZGE-ODHYQHNJSA-N OC[C@H]1O[C@@H](OC2OC=C(C3C2C(C)C(=O)C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,10-14,16-18,20-22H,3-4H2,1-2H3/t6?,7?,10-,11?,12-,13+,14-,16?,17+/m1/s1 methyl 7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 388.14 11968402 BXGC0035521 Cyclo(Ile-Pro-) C11H18N2O2 ZDACRNZBFJOLTC-CIUDSAMLSA-N CC[C@@H]([C@@H]1N=C(O)[C@H]2N(C1=O)CCC2)C InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1 (3S,8aS)-3-[(2S)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 210.14 13654640 163708 CHEMBL499545 BXGC0035522 N-(4-methoxyphenethyl)-N-methylbenzamide C17H19NO2 MKXALYIEIUEYRE-UHFFFAOYSA-N COc1ccc(cc1)CCN(C(=O)c1ccccc1)C InChI=1S/C17H19NO2/c1-18(17(19)15-6-4-3-5-7-15)13-12-14-8-10-16(20-2)11-9-14/h3-11H,12-13H2,1-2H3 N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide 269.14 25208283 CHEMBL551703 BXGC0035523 Quadrangularic acid E C31H48O4 DFBCVZCHRMESFM-IPRKTUQPSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C(=O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C InChI=1S/C31H48O4/c1-18(2)19(3)8-9-20(4)21-12-13-28(6)22-10-11-23-29(7,26(34)35)24(32)16-25(33)31(23)17-30(22,31)15-14-27(21,28)5/h18,20-24,32H,3,8-17H2,1-2,4-7H3,(H,34,35)/t20-,21-,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1 484.36 3008860 CHEMBL332557 BXGC0035524 9-oxoneoprocurcumenol C15H20O3 SEILXRWABYBNIT-WFASDCNBSA-N CC(=C1C[C@H]2C(=C(C(=O)C1=O)C)CC[C@]2(C)O)C InChI=1S/C15H20O3/c1-8(2)11-7-12-10(5-6-15(12,4)18)9(3)13(16)14(11)17/h12,18H,5-7H2,1-4H3/t12-,15-/m0/s1 (1S,8aS)-1-hydroxy-1,4-dimethyl-7-propan-2-ylidene-2,3,8,8a-tetrahydroazulene-5,6-dione 248.14 101720148 BXGC0035525 LUPENONE C30H48O CUFJQMZAPYHTHV-PKYVYUFTSA-N CC(C1=C2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@]2(CC1)C)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19,21-23H,9-18H2,1-8H3/t21-,22+,23-,27-,28+,29-,30-/m1/s1 (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-2H-cyclopenta[a]chrysen-9-one 424.37 17751023 BXGC0035526 Scutianene D C32H33N3O4 IEOKZWRWGLHTGX-UASCFIIASA-N CC[C@H]([C@@H]1N=C(O)C(N=C(/C=C/c2ccccc2)O)C(Oc2ccc(/C=C/N=C1O)cc2)c1ccccc1)C InChI=1S/C32H33N3O4/c1-3-22(2)28-31(37)33-21-20-24-14-17-26(18-15-24)39-30(25-12-8-5-9-13-25)29(32(38)35-28)34-27(36)19-16-23-10-6-4-7-11-23/h4-22,28-30H,3H2,1-2H3,(H,33,37)(H,34,36)(H,35,38)/b19-16+,21-20+/t22-,28+,29?,30?/m1/s1 (E)-N-[(2E,6S)-6-[(2R)-butan-2-yl]-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-phenylprop-2-enamide 523.25 101378053 BXGC0035527 5,7-Dimethoxyphenanthrene-2,6-Diol C16H14O4 VUNWBEIDIFFPMG-UHFFFAOYSA-N COc1c(O)c(OC)cc2c1c1ccc(cc1cc2)O InChI=1S/C16H14O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(20-2)15(13)18/h3-8,17-18H,1-2H3 5,7-dimethoxyphenanthrene-2,6-diol 270.09 10445823 CHEMBL1083093 BXGC0035528 n.a C24H28O12 PRYABGKDJFUETA-UGEVVWLMSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@]2(C)O[C@H]2[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O12/c1-23-18-22(32-9-8-24(18,31)19(30)20(23)36-23)35-21-17(29)16(28)15(27)13(34-21)10-33-14(26)7-4-11-2-5-12(25)6-3-11/h2-9,13,15-22,25,27-31H,10H2,1H3/b7-4+/t13-,15-,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 508.16 BXGC0035529 n.a C20H26O6 VWJYWGYJIDQUEG-BDFCLMJASA-N OCC=C(C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)CO InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7?/t16-,17-,18+/m1/s1 362.17 BXGC0035530 n.a C36H30O14 KDDWZKWJBCZABZ-RGJYXDCBSA-N OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)[C@]1([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2cccc(c2C(=O)c2c1cc(CO)cc2O)O InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35-,36-/m1/s 686.16 122190710 50120494 CHEMBL3617999 BXGC0035531 (5beta,10alpha,13R)-3alpha-Hydroxypimara-8(14),15-diene-12-one C20H30O2 XSAIAQPPQRTIGN-AFJOWOCMSA-N C=C[C@]1(C)C=C2CC[C@H]3[C@@]([C@H]2CC1=O)(C)CC[C@H](C3(C)C)O InChI=1S/C20H30O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16+,19+,20-/m0/s1 (2R,4aS,4bS,7R,8aS)-2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydrophenanthren-3-one 302.22 101448906 BXGC0035532 (13R,13'S)-13,13'-Oxybis(1,2-dimethoxy-12-methyl-12,13-dihydro[1,3]benzodioxolo[5,6-c]phenanthridine) C42H36N2O9 DJYDLNNCOAXITG-ZRKBJOGQSA-N COc1c(OC)ccc2c1[C@H](O[C@@H]1c3c(OC)c(OC)ccc3c3c(N1C)c1cc4OCOc4cc1cc3)N(C)c1c2ccc2c1cc1OCOc1c2 InChI=1S/C42H36N2O9/c1-43-37-25(9-7-21-15-31-33(17-27(21)37)51-19-49-31)23-11-13-29(45-3)39(47-5)35(23)41(43)53-42-36-24(12-14-30(46-4)40(36)48-6)26-10-8-22-16-32-34(52-20-50-32)18-28(22)38(26)44(42)2/h7-18,41-42H,19-20H2,1-6H3/t41-,42+ (13R)-13-[[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 712.24 102464238 BXGC0035533 Isodihydrofutoquinol B C21H24O5 SMOHLDSEWHACKE-UHFFFAOYSA-N C=CCC1=CC(OC)(C(=CC1=O)OC)C(Cc1ccc2c(c1)OCO2)C InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one 356.16 44715837 BXGC0035534 n.a C29H34O8 HXCKVTPYCFBNAQ-CUXSIMOFSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(O)C(=O)C1(C)C InChI=1S/C29H34O8/c1-7-27(5)15-19(37-24(33)17-11-9-8-10-12-17)22-28(6)14-18(31)23(32)26(3,4)20(28)13-21(36-16(2)30)29(22,35)25(27)34/h7-12,14,19-22,31,35H,1,13,15H2,2-6H3/t19-,20+,21-,22+,27+,28+,29+/m1/s1 510.23 BXGC0035535 n.a C17H26O10 AMBQHHVBBHTQBF-SQSCWSLKSA-N OC[C@H]1OC(O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17?/m0/s1 methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 390.15 16212335 BXGC0035536 n.a C55H90O27S PSCMXRBCOVMIQI-LSBSLJKKSA-M CC(CC(=O)C[C@]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C InChI=1S/C55H90O27S/c1-21(2)15-25(56)18-55(8,68)34-10-9-28-27-17-32(30-16-26(82-83(69,70)71)11-13-53(30,6)29(27)12-14-54(28,34)7)77-50-44(67)45(37(60)24(5)76-50)79-52-47(81-49-43(66)41(64)36(59)23(4)75-49)39(62)33(20-73-52)78-51-46(38(61)31(57)19-72-51)80 1213.53 BXGC0035537 Benzyl vicianoside C18H26O10 WOGBNISMMIOPAZ-WSRGYXCDSA-N O[C@H]1[C@H](O)[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]1O)OCc1ccccc1 InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11+,12-,13+,14-,15+,16+,17-,18+/m0/s1 (2R,3R,4S,5S,6R)-2-phenylmethoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 402.15 71511240 BXGC0035538 Sclerosporin C15H22O2 WMNZIVZTRJKKHL-MBNYWOFBSA-N CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O InChI=1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/t11-,12+,14-/m1/s1 (4R,4aS,8aR)-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid 234.16 442392 CHEMBL1087671 BXGC0035539 Candenatenin E C17H16O5 SHJLZOSBYIZAPB-HNNXBMFYSA-N COc1c(ccc(c1OC)O)[C@@H]1C=Cc2c(O1)ccc(c2)O InChI=1S/C17H16O5/c1-20-16-12(5-6-13(19)17(16)21-2)15-7-3-10-9-11(18)4-8-14(10)22-15/h3-9,15,18-19H,1-2H3/t15-/m0/s1 (2S)-2-(4-hydroxy-2,3-dimethoxyphenyl)-2H-chromen-6-ol 300.1 44254970 CHEMBL1080238 BXGC0035540 Ophiopogonin B C39H62O12 OWGURJWJHWYCIQ-ALQLZCPRSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25? 722.42 3081483 BXGC0035541 Penduline C34H47NO8 YVVFVJVAHWNXNY-SGKNYRJJSA-N COC[C@]12CCC(C34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@H](C1)OC)OC(=O)C)OC InChI=1S/C34H47NO8/c1-7-35-17-32(18-38-3)14-13-24(40-5)34-22-15-21-23(39-4)16-33(43-19(2)36,26(30(34)35)28(41-6)29(32)34)25(22)27(21)42-31(37)20-11-9-8-10-12-20/h8-12,21-30H,7,13-18H2,1-6H3/t21-,22-,23+,24?,25-,26+,27+,28+,29-,30?,32+,33-,34?/m1/s1 597.33 24883908 BXGC0035542 (-)-isocitruscin C C16H24O7 OEKQEDBCPPNGKO-IBEHDNSVSA-N CCCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h5-7,12-20H,3-4,8H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-propylphenoxy)oxane-3,4,5-triol 328.15 46186820 CHEMBL1093736 BXGC0035543 NEOABIETIC ACID C20H30O2 KGMSWPSAVZAMKR-RMGPQRKISA-M CC(=C1CC[C@H]2C(=C1)CCC1[C@]2(C)CCC[C@@]1(C)C(=O)[O-])C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t16-,17?,19+,20+/m0/s1 (1R,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate 301.22 25202082 BXGC0035544 1,5-anhydroglucitol C6H12O5 MPCAJMNYNOGXPB-SLPGGIOYSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 (2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol 164.07 64960 ASO 50279834 CHEMBL344637 BXGC0035545 2'-Hydroxyaucuparin C14H14O4 CBRMMSPVRYLGMR-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1ccccc1O InChI=1S/C14H14O4/c1-17-12-7-9(8-13(18-2)14(12)16)10-5-3-4-6-11(10)15/h3-8,15-16H,1-2H3 4-(2-hydroxyphenyl)-2,6-dimethoxyphenol 246.09 46879744 CHEMBL1080486 BXGC0035546 Gibberellin A9 C19H24O4 MHVYWTXXZIFXDT-MMZROTCTSA-M [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CCCC2(C)C(=O)O3 InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17?,18+,19-/m1/s1 315.16 44229188 BXGC0035547 Veratroylzygadenine C36H51NO10 LQZYJVWXEFXUJG-QWOBAWLGSA-N COc1cc(ccc1OC)C(=O)O[C@H]1CC[C@]2(C3[C@]1(O)O[C@]12CC2[C@@](C1CC3)(O)[C@@H](O)[C@@H](C1C2CN2C[C@@H](C)CC[C@H]2C1(C)O)O)C InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20?,21?,24?,25?, 657.35 49868080 BXGC0035548 n.a C15H24 YEBOXUNNOGASSF-PWNZVWSESA-N CC1=CC[C@]23[C@H]1C[C@@H](C3(C)C)CC[C@@H]2C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13-,15+/m0/s1 204.19 BXGC0035549 alpha-glycerophosphoric acid C3H9O6P AWUCVROLDVIAJX-GSVOUGTGSA-N OC[C@H](COP(=O)(O)O)O InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 [(2R)-2,3-dihydroxypropyl] dihydrogen phosphate 172.01 439162 DB02515 G3P CHEMBL1232920 BXGC0035550 n.a C27H22O18 MBPYHNAWMKVREM-LBYUUNFYSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23+,27+/m1/s1 634.08 BXGC0035551 Aurantiamide acetate C28H30N2O4 AZLMMOOHDUSWNU-RSXGOPAZSA-N CC(=O)OC[C@H](Cc1ccccc1)CN=C([C@@H](N=C(c1ccccc1)O)Cc1ccccc1)O InChI=1S/C28H30N2O4/c1-21(31)34-20-24(17-22-11-5-2-6-12-22)19-29-28(33)26(18-23-13-7-3-8-14-23)30-27(32)25-15-9-4-10-16-25/h2-16,24,26H,17-20H2,1H3,(H,29,33)(H,30,32)/t24-,26+/m1/s1 [(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate 458.22 5321123 BXGC0035552 2,5-Bis(1-methyl-1-silacyclobutyl)-p-xylene C16H26Si2 DEZUKPRPPRPIMD-UHFFFAOYSA-N Cc1cc(c(cc1[Si]1(C)CCC1)C)[Si]1(C)CCC1 InChI=1S/C16H26Si2/c1-13-11-16(18(4)9-6-10-18)14(2)12-15(13)17(3)7-5-8-17/h11-12H,5-10H2,1-4H3 1-[2,5-dimethyl-4-(1-methylsiletan-1-yl)phenyl]-1-methylsiletane 274.16 612795 BXGC0035553 Rotenolone C23H22O7 JFVKWCYZKMUTLH-LQNXUBFPSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23+/m1/s1 410.14 99189 BXGC0035554 n.a C48H40O31 YRQJXXJAAXIXBS-DWVCRCDGSA-N COc1c(O)cc2c(c1O)[C@@H]1O[C@@H](COC(=O)c3cc(Oc4cc5C(=O)O[C@H]6[C@H](O)[C@@H](COC(=O)c7c(c5c(c4O)O)c(O)c(c(c7)O)O)O[C@H]([C@@H]6O)OC(=O)c4cc(O)c(c(c4)O)O)c(c(c3O)O)O)[C@H]([C@H]([C@H]1OC2=O)O)O InChI=1S/C48H40O31/c1-71-39-18(52)5-12-25(35(39)62)40-42(78-46(12)69)37(64)31(58)21(75-40)8-73-45(68)14-7-20(30(57)36(63)26(14)53)74-19-6-13-24(34(61)29(19)56)23-11(4-17(51)28(55)33(23)60)44(67)72-9-22-32(59)41(77-47(13)70)38(65)48(76-22)79-43(66)10-2-15( 1112.16 BXGC0035555 Paulownin C20H18O7 CAQZFLPWHBKTTR-KJYZGMDISA-N O[C@@]12CO[C@H]([C@@H]1CO[C@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m0/s1 (3S,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol 370.11 13747828 BXGC0035556 arteminorin B C21H16O9 ZBQCBWGNVFMWMX-UHFFFAOYSA-N COc1cc2cc(O)c(=O)oc2c(c1Oc1cc2oc(=O)ccc2cc1OC)OC InChI=1S/C21H16O9/c1-25-14-7-10-4-5-17(23)28-13(10)9-15(14)29-19-16(26-2)8-11-6-12(22)21(24)30-18(11)20(19)27-3/h4-9,22H,1-3H3 3-hydroxy-6,8-dimethoxy-7-(6-methoxy-2-oxochromen-7-yl)oxychromen-2-one 412.08 44178671 BXGC0035557 Pratol C16H12O4 SQVXWIUVAILQRH-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 7-hydroxy-2-(4-methoxyphenyl)chromen-4-one 268.07 5320693 15W 85573 CHEMBL16751 BXGC0035558 Scanderone C25H24O5 ICIKOMSKEPJTII-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)C InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-24-17-9-10-25(3,4)30-21(17)12-20(27)22(24)23(18)28/h5,7-13,26-27H,6H2,1-4H3 5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethylpyrano[2,3-h]chromen-4-one 404.16 11441072 BXGC0035559 l-Pinocarveol C10H16O LCYXQUJDODZYIJ-DJLDLDEBSA-N C=C1[C@H](O)C[C@@H]2C[C@H]1C2(C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m0/s1 (1S,3R,5S)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-ol 152.12 1201530 BXGC0035560 Malloapeltine C7H6N2O2 IDAACFCNBDEIOQ-UHFFFAOYSA-N N#Cc1cn(=O)ccc1OC InChI=1S/C7H6N2O2/c1-11-7-2-3-9(10)5-6(7)4-8/h2-3,5H,1H3 4-methoxy-1-oxidopyridin-1-ium-3-carbonitrile 150.04 45079694 BXGC0035561 Robinetinidol-(4beta-8)-catechin C30H26O12 XTVOPCAOTUZWHN-QVEAOFNFSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O12/c31-13-2-3-14-23(8-13)41-29(12-6-20(36)26(39)21(37)7-12)27(40)24(14)25-19(35)10-17(33)15-9-22(38)28(42-30(15)25)11-1-4-16(32)18(34)5-11/h1-8,10,22,24,27-29,31-40H,9H2/t22-,24+,27-,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 102400061 BXGC0035562 myricanol 11-sulfate C21H26O8S ULRXAJKMNKLJEY-OAHLLOKOSA-N COc1c2cc(c(c1OC)O)CCCC[C@H](CCc1cc2c(O)cc1)OS(=O)(=O)O InChI=1S/C21H26O8S/c1-27-20-17-12-14(19(23)21(20)28-2)5-3-4-6-15(29-30(24,25)26)9-7-13-8-10-18(22)16(17)11-13/h8,10-12,15,22-23H,3-7,9H2,1-2H3,(H,24,25,26)/t15-/m1/s1 438.13 71454818 CHEMBL2152651 BXGC0035563 2-Hydroxplatyphyllide C14H14O3 BUSWPFRBQXQTLO-GWCFXTLKSA-N Oc1cc2CC[C@H]([C@H]3c2c(c1)C(=O)O3)C(=C)C InChI=1S/C14H14O3/c1-7(2)10-4-3-8-5-9(15)6-11-12(8)13(10)17-14(11)16/h5-6,10,13,15H,1,3-4H2,2H3/t10-,13-/m0/s1 230.09 14681766 BXGC0035564 n.a C16H18O4 SOQFHAYSPCFCHG-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)c(c(c1)OC)O InChI=1S/C16H18O4/c1-19-13-9-12(16(18)15(10-13)20-2)8-7-11-5-3-4-6-14(11)17/h3-6,9-10,17-18H,7-8H2,1-2H3 2-[2-(2-hydroxyphenyl)ethyl]-4,6-dimethoxyphenol 274.12 22753775 CHEMBL228128 BXGC0035565 1,2-Dimethyl-1,4-cyclohexadiene C8H12 QBSFOUVYWBJKBF-UHFFFAOYSA-N CC1=C(C)CC=CC1 InChI=1S/C8H12/c1-7-5-3-4-6-8(7)2/h3-4H,5-6H2,1-2H3 1,2-dimethylcyclohexa-1,4-diene 108.09 140223 BXGC0035566 isoguaiacin C20H24O4 TZAAYUCUPIYQBR-FKANQGBASA-N COc1cc2C[C@@H](C)[C@H]([C@@H](c2cc1O)c1ccc(c(c1)OC)O)C InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12-,20-/m1/s1 (6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol 328.17 10314441 CHEMBL482239 BXGC0035567 Guaia-6,9-diene C15H24 RCMUGHFHXFHKNW-QEJZJMRPSA-N CC(C1=C[C@H]2[C@@H](C)CC[C@H]2C(=CC1)C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1 (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene 204.19 14190790 BXGC0035568 4-Cadinen-7-ol C15H26O MUROKQYXIPVTGD-CBBWQLFWSA-N CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@@]2(O)C(C)C InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1 (1R,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol 222.2 91895387 BXGC0035569 n.a C19H30O3 VKBJORLECFCFBA-DCJSOIHMSA-N O[C@H]1CC[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1C[C@@H]2O)CCC3=O)C InChI=1S/C19H30O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)9-16(21)15-4-3-11(20)10-19(14,15)2/h11-16,20-21H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16-,18-,19+/m0/s1 306.22 BXGC0035570 Citrusoside A C21H36O7 MHJOAVXYKHQVFT-NWECRORVSA-N C[C@H](CCC=C(C)C)C/C=C/C(=O)OC[C@H]1O[C@@H](OC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O7/c1-13(2)8-6-9-15(5)10-7-11-17(22)26-12-16-18(23)19(24)20(25)21(28-16)27-14(3)4/h7-8,11,14-16,18-21,23-25H,6,9-10,12H2,1-5H3/b11-7+/t15-,16-,18-,19+,20-,21-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl (2E,5R)-5,9-dimethyldeca-2,8-dienoate 400.25 50901156 50335594 CHEMBL1651084 BXGC0035571 (-)-Simiarenol C30H50O XVXPXUMUGATHPD-GHJITMOCSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1CC=C1[C@H]2CC[C@@H](C1(C)C)O)C)C)C InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24?,25+,27-,28+,29+,30-/m1/s1 (3R,3aR,5aR,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 426.39 42608302 BXGC0035572 Cyasterone C29H44O8 NEFYSBQJYCICOG-VHVOLZJXSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1C2CC[C@]2([C@@]1(O)CCC2[C@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)O)(O)C)C InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17?,19-,21+,22-,23?,24+,26+,27+,28+,29+/m0/s1 (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one 520.3 44201988 CHEMBL1736717 BXGC0035573 8-hydroxy-5,6,7-trimethoxychromen-2-one C12H12O6 QGXDLWSOPOSJDE-UHFFFAOYSA-N COc1c(O)c2oc(=O)ccc2c(c1OC)OC InChI=1S/C12H12O6/c1-15-10-6-4-5-7(13)18-9(6)8(14)11(16-2)12(10)17-3/h4-5,14H,1-3H3 8-hydroxy-5,6,7-trimethoxychromen-2-one 252.06 5323870 CHEMBL465503 BXGC0035574 (2'S,3'R)-5-(N,N-Dimethyl-3'-phenylisoseryl)-taxachitriene A C43H57NO15 HECZDVAZGHHUKK-WLMNROPSSA-N CC(=O)OCC1=C[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1OC(=O)C(C(c1ccccc1)N(C)C)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C)C InChI=1S/C43H57NO15/c1-22-33(54-25(4)46)19-32-36(56-27(6)48)18-31(21-53-24(3)45)35(59-42(52)39(51)38(44(11)12)30-16-14-13-15-17-30)20-34(55-26(5)47)23(2)40(57-28(7)49)41(58-29(8)50)37(22)43(32,9)10/h13-18,32-36,38-39,41,51H,19-21H2,1-12H3/b31-18?,40-23-/t [(1R,2S,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate 827.37 6325101 BXGC0035575 6-(2-Methylbut-3-En-2-Yl)Furo[3,2-G]Chromen-7-One C16H14O3 FYCCCUNGXGKNJV-UHFFFAOYSA-N C=CC(c1cc2cc3ccoc3cc2oc1=O)(C)C InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3 6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one 254.09 128834 CHEMBL1333931 BXGC0035576 n.a C25H26O6 RLJJIYPLHFCLRD-MRXNPFEDSA-N CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O)C InChI=1S/C25H26O6/c1-13(2)5-6-16(14(3)4)11-18-19(27)12-20(28)21-22(29)23(30)24(31-25(18)21)15-7-9-17(26)10-8-15/h5,7-10,12,16,26-28,30H,3,6,11H2,1-2,4H3/t16-/m1/s1 422.17 124355926 BXGC0035577 (22E)-5alpha,9alpha-Epidioxy-8alpha,14alpha-epoxyergosta-6,22-diene-3beta-ol C28H42O4 SPQDOUZJNYLTPG-JZCQWWPHSA-N O[C@H]1CC[C@]2([C@]3(C1)C=C[C@]14[C@]2(OO3)CC[C@]2([C@@]4(O1)CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C28H42O4/c1-18(2)19(3)7-8-20(4)22-10-12-26-23(22,5)13-15-27-24(6)11-9-21(29)17-25(24,31-32-27)14-16-28(26,27)30-26/h7-8,14,16,18-22,29H,9-13,15,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1 442.31 10873914 BXGC0035578 (-)-isolaureline C19H19NO3 GXFOBPWUVXXUIF-OAHLLOKOSA-N COc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1C InChI=1S/C19H19NO3/c1-20-6-5-11-9-16-19(23-10-22-16)18-14-4-3-13(21-2)7-12(14)8-15(20)17(11)18/h3-4,7,9,15H,5-6,8,10H2,1-2H3/t15-/m1/s1 309.14 44584506 CHEMBL510954 BXGC0035579 n.a C21H16O6 YWQIWBOEOZYLKJ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c2c(=O)oc2c1ccc1c2C=CC(O1)(C)C InChI=1S/C21H16O6/c1-21(2)7-6-11-14(27-21)5-4-12-18(11)26-20(23)17-16-13(22)8-10(24-3)9-15(16)25-19(12)17/h4-9,22H,1-3H3 364.09 BXGC0035580 1beta,5alpha,11-Triacetoxy-7beta-benzoyl-4alpha-hydroxy-8beta-nicotinoyl-dihydroagarofuran C34H39NO12 LISHAQDJMDPPOF-HFEPJMNKSA-N CC(=O)OC[C@]12C(CC[C@](C32OC(C(C([C@H]1OC(=O)c1cccnc1)OC(=O)c1ccccc1)C3OC(=O)C)(C)C)(C)O)OC(=O)C InChI=1S/C34H39NO12/c1-19(36)42-18-33-24(43-20(2)37)14-15-32(6,41)34(33)27(44-21(3)38)25(31(4,5)47-34)26(45-29(39)22-11-8-7-9-12-22)28(33)46-30(40)23-13-10-16-35-17-23/h7-13,16-17,24-28,41H,14-15,18H2,1-6H3/t24?,25?,26?,27?,28-,32+,33+,34?/m1/s1 653.25 5321999 BXGC0035581 Hanamyol C15H26O2 OSXGCNJUBCSZET-UHFFFAOYSA-N CC1CCC2(C1CC1CCC2(C)OC1(C)C)O InChI=1S/C15H26O2/c1-10-5-8-15(16)12(10)9-11-6-7-14(15,4)17-13(11,2)3/h10-12,16H,5-9H2,1-4H3 238.19 91704727 BXGC0035582 Curculigosaponin M C53H88O22 PHIGJVJRRXYANI-IQYYHKBVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC=C(C)C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C InChI=1S/C53H88O22/c1-22(2)9-8-10-23(3)33-25(69-45-40(65)34(59)24(57)20-68-45)15-50(6)30-12-11-29-49(4,5)32(13-14-52(29)21-53(30,52)31(58)16-51(33,50)7)73-48-44(39(64)36(61)27(18-55)72-48)75-47-42(67)43(37(62)28(19-56)71-47)74-46-41(66)38(63)35(60)26(17-5 1076.58 101630656 BXGC0035583 Picrasidine B C16H18N2O3 VXIBHGSYBDCYKB-UHFFFAOYSA-N COCCc1ncc(c2c1[nH]c1c2cccc1OC)OC InChI=1S/C16H18N2O3/c1-19-8-7-11-16-14(13(21-3)9-17-11)10-5-4-6-12(20-2)15(10)18-16/h4-6,9,18H,7-8H2,1-3H3 4,8-dimethoxy-1-(2-methoxyethyl)-9H-pyrido[3,4-b]indole 286.13 5316865 CHEMBL3400672 BXGC0035584 Monovaccenin C5H10O4 KMZHZAAOEWVPSE-RXMQYKEDSA-N CC(=O)OC[C@@H](CO)O InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m1/s1 [(2R)-2,3-dihydroxypropyl] acetate 134.06 6999061 JIM BXGC0035585 n.a C20H28O3 QBWFNKXOYIVXTP-MRXNPFEDSA-N CC(=CCC[C@H](c1ccc(cc1O)COC(=O)C=C(C)C)C)C InChI=1S/C20H28O3/c1-14(2)7-6-8-16(5)18-10-9-17(12-19(18)21)13-23-20(22)11-15(3)4/h7,9-12,16,21H,6,8,13H2,1-5H3/t16-/m1/s1 [3-hydroxy-4-[(2R)-6-methylhept-5-en-2-yl]phenyl]methyl 3-methylbut-2-enoate 316.2 BXGC0035586 n.a C24H32O5S CZMCGXXVDAQKLV-DKYQICBRSA-N CS/C=C\C(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)OC(=O)/C(=C\C)/C InChI=1S/C24H32O5S/c1-7-14(2)23(26)28-18-9-8-17-12-19-21(15(3)13-27-19)22(24(17,5)16(18)4)29-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10-,14-7-/t16-,17+,18-,22+,24+/m0/s1 432.2 BXGC0035587 selina-3,7-diene C15H24 SWCOCRTVQQHGKB-YSSOQSIOSA-N CC1=CCC[C@]2(C1CC(=CC2)C(C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6-7,11,14H,5,8-10H2,1-4H3/t14?,15-/m1/s1 (8aR)-4,8a-dimethyl-6-propan-2-yl-2,4a,5,8-tetrahydro-1H-naphthalene 204.19 6429221 BXGC0035588 n.a C22H26O6 YCVPIUIGBBJALE-IRTBSJMASA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3/t12-,13-,20+,21-/m0/s1 6-[(2S,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole 386.17 76310171 CHEMBL3104949 BXGC0035589 Heptadec-1,7,9-trien-11,13,15-triyne C17H18 LEQCZKIMKYGCIQ-OBJKYRPYSA-N C=CCCCC/C=C\C=C\C#CC#CC#CC InChI=1S/C17H18/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,5,7,9,11H2,2H3/b15-13-,17-16+ (7Z,9E)-heptadeca-1,7,9-trien-11,13,15-triyne 222.14 5318013 BXGC0035590 Andrographin C18H16O6 AJMNTEFGXPRZHG-UHFFFAOYSA-N COc1ccccc1c1cc(=O)c2c(o1)c(OC)c(cc2O)OC InChI=1S/C18H16O6/c1-21-13-7-5-4-6-10(13)14-8-11(19)16-12(20)9-15(22-2)17(23-3)18(16)24-14/h4-9,20H,1-3H3 5-hydroxy-7,8-dimethoxy-2-(2-methoxyphenyl)chromen-4-one 328.09 5318506 BXGC0035591 isopsoralenoside C17H18O9 CAMYXILYLXYDFE-MIVOEOINSA-N OC[C@H]1O[C@@H](Oc2c(/C=C\C(=O)O)ccc3c2cco3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H18O9/c18-7-11-13(21)14(22)15(23)17(25-11)26-16-8(2-4-12(19)20)1-3-10-9(16)5-6-24-10/h1-6,11,13-15,17-18,21-23H,7H2,(H,19,20)/b4-2-/t11-,13-,14+,15-,17+/m1/s1 (Z)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid 366.1 11574162 BXGC0035592 Lotoside II C48H80O19 YTOUOWGIWWJGTJ-LDBMYNQJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)[C@@H](O)[C@]2([C@@H]3[C@@](C)(O)[C@H](O2)CC=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H80O19/c1-20(2)10-13-28-47(9,59)38-22-11-12-26-44(6)16-15-27(43(4,5)25(44)14-17-45(26,7)46(22,8)42(58)48(38,60)67-28)64-41-37(66-39-34(56)32(54)29(51)21(3)61-39)36(31(53)24(19-50)63-41)65-40-35(57)33(55)30(52)23(18-49)62-40/h10,21-42,49-60H,11 960.53 102066552 BXGC0035593 Gancidin W C11H18N2O2 SZJNCZMRZAUNQT-DTWKUNHWSA-N CC(C[C@@H]1N=C(O)[C@@H]2N(C1=O)CCC2)C InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9+/m0/s1 (3S,8aR)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 210.14 7074740 CHEMBL460767 BXGC0035594 Asparenydiol C17H14O3 GXRXAVMCQJHRCM-HNQUOIGGSA-N Oc1ccc(cc1)OC/C=C/C#Cc1ccc(cc1)O InChI=1S/C17H14O3/c18-15-7-5-14(6-8-15)4-2-1-3-13-20-17-11-9-16(19)10-12-17/h1,3,5-12,18-19H,13H2/b3-1+ 4-[(E)-5-(4-hydroxyphenoxy)pent-3-en-1-ynyl]phenol 266.09 10084256 CHEMBL452743 BXGC0035595 n.a C22H35NO5 PFSQFYVYGQKXRF-NVIQIUFPSA-N CCN1C[C@]2(C)CCC(C34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@]4(C1C2O)O)OC)O InChI=1S/C22H35NO5/c1-4-23-10-19(2)6-5-15(24)22-14(19)7-12(18(22)23)20(26)9-13(28-3)11-8-21(22,27)17(20)16(11)25/h11-18,24-27H,4-10H2,1-3H3/t11-,12-,13+,14-,15?,16?,17?,18?,19+,20+,21+,22?/m1/s1 393.25 5318777 BXGC0035596 n.a C19H30O3 FTLGXPIVXUBWLV-KFCJDHTLSA-N O[C@H]1CC[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1C[C@@H]2O)CC(=O)C3)C InChI=1S/C19H30O3/c1-18-6-5-14-13(16(18)7-12(21)9-18)8-17(22)15-4-3-11(20)10-19(14,15)2/h11,13-17,20,22H,3-10H2,1-2H3/t11-,13+,14-,15+,16-,17-,18+,19+/m0/s1 306.22 BXGC0035597 Ursiniolide A C22H28O7 XBYFQUZGOAYUQG-DMPWRENPSA-N CC(=O)O[C@H]1C/C=C(\C)/C[C@H]([C@@H]2[C@H](/C=C/1\C)OC(=O)C2=C)OC(=O)C1(C)OC1C InChI=1S/C22H28O7/c1-11-7-8-16(26-15(5)23)12(2)10-18-19(13(3)20(24)27-18)17(9-11)28-21(25)22(6)14(4)29-22/h7,10,14,16-19H,3,8-9H2,1-2,4-6H3/b11-7+,12-10+/t14?,16-,17+,18-,19+,22?/m0/s1 [(3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2,3-dimethyloxirane-2-carboxylate 404.18 44457227 CHEMBL270551 BXGC0035598 n.a C26H28O5 NOGFXYPYHWUYGZ-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)C)c1coc2c(c1=O)c(O)cc(c2CC=C(C)C)O)C InChI=1S/C26H28O5/c1-14(2)6-8-17-11-18(10-16(5)24(17)29)20-13-31-26-19(9-7-15(3)4)21(27)12-22(28)23(26)25(20)30/h6-7,10-13,27-29H,8-9H2,1-5H3 420.19 BXGC0035599 SUTHERLANDIOSIDE D C36H58O9 SWNUBPWWSLUXMU-MVNMJQGYSA-N OC[C@H]1O[C@@H](OC([C@H](CC[C@H]([C@H]2CC[C@@]3([C@]2(C)CC[C@@]24[C@H]3[C@@H](O)C[C@@H]3[C@]4(C2)C(=O)C=CC3(C)C)C)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-19(8-9-24(39)32(4,5)45-30-28(43)27(42)26(41)22(17-37)44-30)20-10-13-34(7)29-21(38)16-23-31(2,3)12-11-25(40)36(23)18-35(29,36)15-14-33(20,34)6/h11-12,19-24,26-30,37-39,41-43H,8-10,13-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,26-,27+,28-,29+, 634.41 25137459 CHEMBL504299 BXGC0035600 (1S,8aalpha)-1,4abeta-Dimethyl-5beta-[[(1R)-2-methyl-5alpha,6beta-[3-butene-1,3-diyl[(1S)-3,3-dimethylcyclobutane-1alpha,2beta-diyl]ethylene]-6-(hydroxycarbonyl)-2-cyclohexene-1alpha-yl]methyl]-6-methylenedecahydronaphthalene-1beta-carboxylic acid C35H52O4 FQVQIPYEGQEYHR-SMNBUOQKSA-N CC1=CC[C@H]2[C@]([C@@H]1C[C@H]1C(=C)CC[C@@H]3[C@]1(C)CCC[C@]3(C)C(=O)O)(CC[C@@H]1[C@@H](C(=C)CC2)CC1(C)C)C(=O)O InChI=1S/C35H52O4/c1-21-9-12-24-13-10-23(3)28(35(24,31(38)39)18-15-26-25(21)20-32(26,4)5)19-27-22(2)11-14-29-33(27,6)16-8-17-34(29,7)30(36)37/h10,24-29H,1-2,8-9,11-20H2,3-7H3,(H,36,37)(H,38,39)/t24-,25+,26+,27-,28+,29+,33+,34-,35-/m0/s1 536.39 51039134 BXGC0035601 (-)-trans-Myrtanol C10H18O LDWAIHWGMRVEFR-VGMNWLOBSA-N OC[C@H]1CC[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+/m1/s1 [(1S,4S,5S)-6,6-dimethyl-4-bicyclo[3.1.1]heptanyl]methanol 154.14 104476 BXGC0035602 n.a C26H28O15 VPFZYCNBWXGXHL-JXYLQRTFSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O15/c27-7-16-19(34)20(35)24(41-25-21(36)18(33)14(32)8-37-25)26(39-16)40-22-13(31)5-11(29)17-12(30)6-15(38-23(17)22)9-1-3-10(28)4-2-9/h1-6,14,16,18-21,24-29,31-36H,7-8H2/t14-,16-,18+,19-,20+,21-,24-,25+,26+/m1/s1 580.14 BXGC0035603 (2R)-2,3-Dihydro-2beta-[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]-3alpha-(hydroxymethyl)-7-methoxy-5-(3-hydroxy-1-propenyl)benzofuran C26H32O11 SPWHQAUMLDQOFU-AQRJENMISA-N OC/C=C/c1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20-,21-,22+,23-,24+,26-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol 520.19 66552022 BXGC0035604 2,3-Dihydroxybisabola-4,10-diene C15H26O2 YRFJMOGROZTYPC-XGUBFFRZSA-N CC(=CCC[C@@H]([C@@H]1C=C[C@]([C@H](C1)O)(C)O)C)C InChI=1S/C15H26O2/c1-11(2)6-5-7-12(3)13-8-9-15(4,17)14(16)10-13/h6,8-9,12-14,16-17H,5,7,10H2,1-4H3/t12-,13+,14-,15-/m0/s1 238.19 14633006 CHEMBL1775016 BXGC0035605 n.a C27H22O18 FYNSEZWOBGHZMX-NONVESTASA-N O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(38)42-5-13-19(35)22-23(27(41)43-13)45-26(40)8-4-12(31)18(34)21(37)15(8)14-7(25(39)44-22)3-11(30)17(33)20(14)36/h1-4,13,19,22-23,27-37,41H,5H2/t13-,19-,22+,23-,27-/m1/s1 634.08 BXGC0035606 n.a C14H20O5 IEZJJGULQCCSBM-KFWZSFCCSA-N O[C@H]1CC[C@@H](C)OC(=O)/C=C/C[C@H](OC(=O)/C=C/1)C InChI=1S/C14H20O5/c1-10-4-3-5-13(16)19-11(2)6-7-12(15)8-9-14(17)18-10/h3,5,8-12,15H,4,6-7H2,1-2H3/b5-3+,9-8+/t10-,11-,12+/m1/s1 268.13 BXGC0035607 n.a C53H90O23 GWGMUMCHLXLHTC-HANKNQHYSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@@H]3[C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@ InChI=1S/C53H90O23/c1-22(2)9-8-14-53(7,76-48-44(68)40(64)37(61)31(73-48)21-69-46-42(66)38(62)34(58)28(18-54)70-46)25-13-16-52(6)33(25)27(57)17-26-23-10-11-32(50(3,4)24(23)12-15-51(26,52)5)74-49-45(41(65)36(60)30(20-56)72-49)75-47-43(67)39(63)35(59)29(19-5 1094.59 BXGC0035608 n.a C9H16 IJDNXMNCGKAWHQ-YWEYNIOJSA-N C/C=C\1/CCCC1(C)C InChI=1S/C9H16/c1-4-8-6-5-7-9(8,2)3/h4H,5-7H2,1-3H3/b8-4- (2Z)-2-ethylidene-1,1-dimethylcyclopentane 124.13 21160395 BXGC0035609 1-Ethyl-1-methylcyclohexane C9H18 YPJRYQGOKHKNKZ-UHFFFAOYSA-N CCC1(C)CCCCC1 InChI=1S/C9H18/c1-3-9(2)7-5-4-6-8-9/h3-8H2,1-2H3 1-ethyl-1-methylcyclohexane 126.14 35411 E8N BXGC0035610 [4-[(1S)-1-Acetyloxyprop-2-Enyl]-2-Methoxyphenyl] Acetate C14H16O5 NKRBAUXTIWONOV-LBPRGKRZSA-N C=C[C@@H](c1ccc(c(c1)OC)OC(=O)C)OC(=O)C InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1 [4-[(1S)-1-acetyloxyprop-2-enyl]-2-methoxyphenyl] acetate 264.1 442775 CHEMBL111484 BXGC0035611 n.a C63H106O34 UPUQRAUDGWDEBV-XRQBGAOXSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C63H106O34/c1-21(20-85-55-46(79)42(75)37(70)23(3)86-55)8-11-63(84)22(2)36-30(97-63)13-27-25-7-6-24-12-29(28(69)14-62(24,5)26(25)9-10-61(27,36)4)87-56-49(82)45(78)51(35(19-68)92-56)93-60-54(53(41(74)34(18-67)91-60)95-58-48(81)44(77)39(72)32(16-65) 1406.66 BXGC0035612 n.a C32H50O4 UROPGAQBZGIPQC-PQVOONBKSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24+,25+,29-,30+,31+,32+/m0/s1 498.37 BXGC0035613 3alpha-(Benzoyloxy)-16alpha-hydroxy-D:A-friedoolean-27-oic acid 27,16-lactone C37H52O4 JIDJJOHBVVWALI-DRFJKWHMSA-N O=C(c1ccccc1)O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]23[C@]1(C)C[C@@H](OC2=O)[C@@]1([C@H]3CC(C)(C)CC1)C InChI=1S/C37H52O4/c1-23-25(40-30(38)24-11-9-8-10-12-24)13-14-26-33(23,4)16-15-27-34(26,5)19-20-37-28-21-32(2,3)17-18-35(28,6)29(41-31(37)39)22-36(27,37)7/h8-12,23,25-29H,13-22H2,1-7H3/t23-,25+,26+,27-,28+,29+,33+,34-,35-,36+,37-/m0/s1 560.39 11060762 BXGC0035614 5-Acetyl-2-furanmethanol C7H8O3 WPUGXTIOWBWKJY-UHFFFAOYSA-N OCc1ccc(o1)C(=O)C InChI=1S/C7H8O3/c1-5(9)7-3-2-6(4-8)10-7/h2-3,8H,4H2,1H3 1-[5-(hydroxymethyl)furan-2-yl]ethanone 140.05 580381 BXGC0035615 Przewalskin G C20H26O3 MCRKHQBQOAINHY-AUSJPIAWSA-N O=C1C(=O)C(=CC2=C1[C@]13CCCC([C@@H]3C[C@@H]2OC1)(C)C)C(C)C InChI=1S/C20H26O3/c1-11(2)12-8-13-14-9-15-19(3,4)6-5-7-20(15,10-23-14)16(13)18(22)17(12)21/h8,11,14-15H,5-7,9-10H2,1-4H3/t14-,15-,20+/m0/s1 314.19 102280560 BXGC0035616 (2S)-2alpha-(3,4-Dimethoxyphenyl)-3beta,4alpha-dimethyl-5alpha-(1,3-benzodioxole-5-yl)tetrahydrofuran C21H24O5 HSMDOSKNXLVXIP-BKOMJCAWSA-N COc1cc(ccc1OC)[C@H]1O[C@H]([C@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13-,20-,21+/m0/s1 5-[(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 356.16 26113495 BXGC0035617 Nimbolidin F C41H56O12 JYFDQRSOVITLMP-ITLJJVQQSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)C(CC)C)C[C@H]([C@@]3(C2[C@H]([C@H]([C@@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C)c1ccoc1)OC(=O)/C(=C/C)/C)OC3)C)OC(=O)C InChI=1S/C41H56O12/c1-12-21(3)37(45)52-31-18-30(51-25(7)43)39(8)20-49-34-35(39)40(31,9)29(17-32(44)47-11)41(10,36(34)53-38(46)22(4)13-2)33-23(5)27(26-14-15-48-19-26)16-28(33)50-24(6)42/h13-15,19,21,27-31,34-36H,12,16-18,20H2,1-11H3/b22-13+/t21?,27-,28+,29 740.38 101938465 BXGC0035618 Zonaquinone acetate C29H40O4 YYQBLOIIMKDVKD-LSRMAGEESA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@]2([C@@H]1CC1=C2C(=O)C=C(C1=O)C)C)C)C InChI=1S/C29H40O4/c1-16-14-19(31)24-18(25(16)32)15-22-28(6)11-8-20-26(3,4)23(33-17(2)30)10-13-27(20,5)21(28)9-12-29(22,24)7/h14,20-23H,8-13,15H2,1-7H3/t20-,21-,22+,23-,27-,28+,29+/m0/s1 [(2S,4aR,4bR,6aR,11aR,11bR,13aR)-1,1,4a,6a,9,11b-hexamethyl-7,10-dioxo-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthren-2-yl] acetate 452.29 71566760 BXGC0035619 agastinol C27H28O8 GFXHOKACHHWSQG-KCPMXOJXSA-N COc1cc(ccc1O)[C@@H]1OC[C@H]([C@H]1COC(=O)c1ccc(cc1)O)Cc1ccc(c(c1)OC)O InChI=1S/C27H28O8/c1-32-24-12-16(3-9-22(24)29)11-19-14-34-26(18-6-10-23(30)25(13-18)33-2)21(19)15-35-27(31)17-4-7-20(28)8-5-17/h3-10,12-13,19,21,26,28-30H,11,14-15H2,1-2H3/t19-,21-,26+/m1/s1 [(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 4-hydroxybenzoate 480.18 637406 CHEMBL517327 BXGC0035620 n.a C10H16O4 VRTCJUXPNAIHPP-NGESMGFYSA-N CC[C@@H]([C@H](C1=C(C)[C@H](OC1=O)O)O)C InChI=1S/C10H16O4/c1-4-5(2)8(11)7-6(3)9(12)14-10(7)13/h5,8-9,11-12H,4H2,1-3H3/t5-,8+,9-/m0/s1 200.1 BXGC0035621 (3R)-4'-METHOXY-2',3',7-TRIHYDROXYISOFLAVANONE C16H14O6 KZBMBIHZXUQFOR-INIZCTEOSA-N COc1ccc(c(c1)O)[C@@]1(O)COc2c(C1=O)ccc(c2)O InChI=1S/C16H14O6/c1-21-10-3-5-12(13(18)7-10)16(20)8-22-14-6-9(17)2-4-11(14)15(16)19/h2-7,17-18,20H,8H2,1H3/t16-/m0/s1 (3R)-3,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2H-chromen-4-one 302.08 66728616 CHEMBL2397765 BXGC0035622 3beta-[[(2E,4E)-1-Oxo-2,4-decadienyl]oxy]-5alpha-tirucallane-7,24-diene C40H64O2 LVAWHVQSZABIAT-GIIREKLGSA-N CCCCC/C=C/C=C/C(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@H](CCC=C(C)C)C)C)C InChI=1S/C40H64O2/c1-10-11-12-13-14-15-16-20-36(41)42-35-25-26-38(7)32-24-28-39(8)31(30(4)19-17-18-29(2)3)23-27-40(39,9)33(32)21-22-34(38)37(35,5)6/h14-16,18,20-21,30-32,34-35H,10-13,17,19,22-28H2,1-9H3/b15-14+,20-16+/t30-,31-,32-,34-,35-,38+,39-,40+/m0/s [(3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2E,4E)-deca-2,4-dienoate 576.49 44233678 BXGC0035623 n.a C30H46O3 TTYAJXXKGDEWSY-YOOLOYQOSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3C[C@](C)(CC[C@@]3(CC[C@@]12C)C)C(=O)O)C)C InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,21-23,31H,10-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28-,29+,30+/m0/s1 454.34 BXGC0035624 n.a C22H27NO9 NVHVNOCMXAHWMA-QABCSMLYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C=C3[C@H]4[C@@H]2c2cc5OCOc5cc2CN4CC3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H27NO9/c24-7-15-18(26)19(27)20(28)22(31-15)32-21-12(25)3-9-1-2-23-6-10-4-13-14(30-8-29-13)5-11(10)16(21)17(9)23/h3-5,12,15-22,24-28H,1-2,6-8H2/t12-,15+,16-,17-,18+,19-,20+,21+,22-/m0/s1 449.17 BXGC0035625 n.a C26H26O12 VEBNYMXKXIIGFX-DJJQSDKSSA-N COC(=O)[C@]1(O)C[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m0/s1 530.14 CHEMBL462817 BXGC0035626 n.a C54H88O21 FFKHYLGULXFXII-XNGGNKTKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)CC[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C InChI=1S/C54H88O21/c1-24-32(58)35(61)38(64)44(68-24)73-41-27(21-56)71-46(40(66)37(41)63)74-42-33(59)25(2)69-47(43(42)75-45-39(65)36(62)34(60)26(20-55)70-45)72-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-67-54)18-16- 1072.58 BXGC0035627 n.a C15H12N2O2 NCRWSARLWKDUFN-SECBINFHSA-N OC[C@H]1Cc2nccc3c2n(C1=O)c1ccccc31 InChI=1S/C15H12N2O2/c18-8-9-7-12-14-11(5-6-16-12)10-3-1-2-4-13(10)17(14)15(9)19/h1-6,9,18H,7-8H2/t9-/m1/s1 252.09 BXGC0035628 n.a C40H60BO14 CNRCPKZZPWGOAI-HIHDSERUSA-N O=C1O[C@@H]2C[C@@H](O[C@H]2C)/C=C/C[C@H](C([C@H]2O[C@]3(O[B@-]45O[C@@H]1[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)C/C=C/[C@H]1C[C@@H](OC(=O)[C@@H]3O5)[C@H](C)O1)O4)[C@H](C)CC2)(C)C)O InChI=1S/C40H60BO14/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40/h9-12,21-34,42-43H,13-20H2,1-8H3/q-1/b11-9+,12-10+/t21 775.41 BXGC0035629 n.a C57H96O28 QOKZNLCOQRNCTQ-MKLMLNJNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H] InChI=1S/C57H96O28/c1-22(20-75-50-44(71)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-52-46(73)42(69)47(34(19-61)81-52)82-54-49(84-53-45(72)41(68)38(65)32(17-59)79-53)48(39(66)33(18-6 1228.61 BXGC0035630 25-Hydroxycycloartanol C30H52O2 VUMUFIITBXMVIJ-PJSNPGDSSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CCCC(O)(C)C InChI=1S/C30H52O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h20-24,31-32H,8-19H2,1-7H3/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 444.4 14314547 BXGC0035631 cytisine C11H14N2O ANJTVLIZGCUXLD-UHFFFAOYSA-N O=c1cccc2n1CC1CNCC2C1 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2 190.11 22407 50107863 CHEMBL47039 BXGC0035632 n.a C53H76O23 TWNBMFXXXPVSEY-FVUSISDWSA-N CO[C@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](OC(=O)C)[C@H]([C@H](O4)C)O[C@H]4C[C@@H](O)[C@H]([C@H](O4)C)OC)c(c(c3c(c2C(=O)[C@@H]1O[C@H]1C[C@@H](O[C@H]2O[C@@H](C)[C@H]([C@@](C2)(C)O)OC(=O)C(C)C)[C@@H]([C@H](O1)C)O)O)O)C)C(=O)[C@H]([C@H](O)C)O InChI=1S/C53H76O23/c1-20(2)52(63)76-51-26(8)70-38(19-53(51,10)64)73-33-17-37(67-23(5)43(33)59)75-50-30(49(66-12)46(62)42(58)22(4)54)14-28-13-29-15-32(21(3)41(57)39(29)44(60)40(28)45(50)61)72-36-18-34(71-27(9)55)48(25(7)69-36)74-35-16-31(56)47(65-11)24(6)6 1080.48 BXGC0035633 Ethyl oleate C20H38O2 LVGKNOAMLMIIKO-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCC(=O)OCC InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3 ethyl octadec-9-enoate 310.29 8123 BXGC0035634 n.a C23H26O8 UEXMDRWEQGYGLV-NJDIQBRYSA-N COc1cc(OC)c(cc1[C@@H]1COc2c(C1=O)ccc1c2[C@@H](O)[C@@H](C(O1)(C)C)O)OC InChI=1S/C23H26O8/c1-23(2)22(26)20(25)18-14(31-23)7-6-11-19(24)13(10-30-21(11)18)12-8-16(28-4)17(29-5)9-15(12)27-3/h6-9,13,20,22,25-26H,10H2,1-5H3/t13-,20+,22-/m0/s1 430.16 BXGC0035635 Karakoline C22H35NO4 HKQZUYOVMYOFIT-NHNXFQBOSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1 377.26 5281278 50454431 CHEMBL1242438 BXGC0035636 (1aS,1bS,3R,3aR,5S,7bR,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1b,2,3,3a,4,6,8,9a-octahydro-1H-cyclopropa[a]phenanthren-9-one C20H29BrO4 NHYCKINCKYZVGS-GYJKBUDBSA-N OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@H]1[C@@]2(C)CC(=O)[C@H]2[C@]1(CO)C2)Br InChI=1S/C20H29BrO4/c1-18(17(21)9-22)4-3-12-11(6-18)14(24)5-16-19(12,2)8-15(25)13-7-20(13,16)10-23/h3,11,13-14,16-17,22-24H,4-10H2,1-2H3/t11-,13+,14-,16+,17+,18+,19+,20-/m1/s1 (1aS,1bS,3R,3aR,5S,7bR,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1b,2,3,3a,4,6,8,9a-octahydro-1H-cyclopropa[a]phenanthren-9-one 412.12 639613 BXGC0035637 11-hydroxycamptothecin C20H16N2O5 KXJNTORVTHBKGW-FQEVSTJZSA-N CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc(O)ccc4cc3Cn1c2=O InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-3-4-12(23)6-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 364.11 135515469 CHEMBL39011 BXGC0035638 (6E,9S)-9-Hydroxy-4,6-megastigmadien-3-one C13H20O2 JHWWVZZGBLPJPW-PQTFEYQYSA-N C[C@@H](C/C=C/1\C(=CC(=O)CC1(C)C)C)O InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3/b12-6+/t10-/m0/s1 (4Z)-4-[(3S)-3-hydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one 208.15 73354989 CHEMBL2392395 BXGC0035639 ardisicrenoside A C53H88O22 LTTSWSWZQNISIB-LLEYBADXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(CO)CC2)CO3)O)C)C)[C@@H]([C@H]([C InChI=1S/C53H88O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17- 1076.58 10260582 CHEMBL373378 BXGC0035640 Adynerigenin beta-neritrioside C42H64O17 FHDXJOXIIORNFS-HRQGBTQPSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H64O17/c1-19-36(58-38-35(50)33(48)31(46)26(57-38)18-53-37-34(49)32(47)30(45)25(16-43)56-37)24(51-4)15-29(54-19)55-22-6-9-39(2)21(14-22)5-11-41-27(39)8-10-40(3)23(7-12-42(40,41)59-41)20-13-28(44)52-17-20/h13,19,21-27,29-38,43,45-50H,5-12,14-18H 840.41 91886678 BXGC0035641 CYCLODODECANOL C12H24O SFVWPXMPRCIVOK-UHFFFAOYSA-N OC1CCCCCCCCCCC1 InChI=1S/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2 cyclododecanol 184.18 15595 CHEMBL1872732 BXGC0035642 n.a C20H26O6 FQEUAQSLRTUYJQ-SRRATPGJSA-N OC/C=C(/C(=O)O[C@@H]1/C=C(\CO)/CC/C=C(/C[C@H]2[C@H]1C(=C)C(=O)O2)\C)\C InChI=1S/C20H26O6/c1-12-5-4-6-15(11-22)10-17(25-19(23)13(2)7-8-21)18-14(3)20(24)26-16(18)9-12/h5,7,10,16-18,21-22H,3-4,6,8-9,11H2,1-2H3/b12-5+,13-7+,15-10-/t16-,17+,18+/m0/s1 362.17 BXGC0035643 Xanthiside C17H23NO8S AKXSDYSKIVXIJA-JCILWVLBSA-N OC[C@H]1O[C@@H](OCC2=CC(=O)C3=C(C2(C)C)SCC(=N3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H23NO8S/c1-17(2)7(3-8(20)11-15(17)27-6-10(21)18-11)5-25-16-14(24)13(23)12(22)9(4-19)26-16/h3,9,12-14,16,19,22-24H,4-6H2,1-2H3,(H,18,21)/t9-,12-,13+,14-,16-/m1/s1 8,8-dimethyl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione 401.11 91466627 BXGC0035644 Anthrone C14H10O RJGDLRCDCYRQOQ-UHFFFAOYSA-N O=C1c2ccccc2Cc2c1cccc2 InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2 10H-anthracen-9-one 194.07 7018 50060860 CHEMBL124440 BXGC0035645 n.a C23H34O5 CDMVQQAHEQVSMF-HAOAHVQNSA-N OC[C@]12CC[C@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16-,17-,18+,19-,21-,22-,23+/m1/s1 390.24 BXGC0035646 polygalaxanthone III C25H28O15 LLJUCXMVRPAONX-OHYANVNISA-N COc1cc2c(cc1O)oc1c(c2=O)c(O)c(c(c1)O)C1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H](C([C@H]1O)O)O InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20?,21-,22?,23+,24-,25-/m1/s1 2-[(3R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one 568.14 86287430 BXGC0035647 Escin IVg C53H84O23 WEAAQIOIPSOYBH-ZSLNAYKLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)/C(=C/C)/C)O)CO)O)C)C)[C@@H]([C@H]([C@@H]1 InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)48(3,4)16-24-23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(58)53(24,42)21-57)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[( 1088.54 101716835 BXGC0035648 14-Hydroxycaryophyllene C15H24O DFMBJBXEHZSTJQ-WZUFQYTHSA-N OCC1(C)CC2C1CC/C(=C\CCC2=C)/C InChI=1S/C15H24O/c1-11-5-4-6-12(2)13-9-15(3,10-16)14(13)8-7-11/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5- [(4Z)-4,11-dimethyl-8-methylidene-11-bicyclo[7.2.0]undec-4-enyl]methanol 220.18 5352484 BXGC0035649 n.a C23H24O3 MCGQEEDLOVPSRE-TWRWITPWSA-N C#C/C=C/[C@@H](CCC/C=C\C#CC#CCCCC#CC#C[C@H](CO)O)O InChI=1S/C23H24O3/c1-2-3-18-22(25)19-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-23(26)21-24/h1,3,10,12,18,22-26H,7,9,11,14,16,19,21H2/b12-10-,18-3+/t22-,23+/m0/s1 348.17 BXGC0035650 armaosigenin C21H24O8 DWGMCUNRIQYVFE-UHDDOPSISA-N O=C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C21H24O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-11,19-20,23-25H,12H2,1-3H3/b5-4+/t19-,20+/m1/s1 (E)-3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enal 404.15 25156706 CHEMBL574116 BXGC0035651 GAMMA-CAROTENE C40H56 HRQKOYFGHJYEFS-BXOLYSJBSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-2 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethylcyclohexene 536.44 5280791 BXGC0035652 Chrysoeriol 5-methyl ether C17H14O6 JDMXMMBASFOTIF-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2OC)O InChI=1S/C17H14O6/c1-21-14-5-9(3-4-11(14)19)13-8-12(20)17-15(22-2)6-10(18)7-16(17)23-13/h3-8,18-19H,1-2H3 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one 314.08 13964549 CHEMBL4213477 BXGC0035653 n.a C30H48O4 YIBXWXOYFGZLRU-IDBNLLBVSA-N O[C@@H]1C[C@H](COC([C@H]1O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H48O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-23,25,31,33H,9-17H2,1-7H3/t18-,19+,20+,22-,23-,25+,28-,29+,30-/m1/s1 472.36 BXGC0035654 SESQUITERPENE LACTONE LM-1 C20H28O5 HJWMHASXOQJPMK-UXBLZVDNSA-N C/C=C(/C(=O)OC1CC(C)(O)C2C(C3C1C(C)C(=O)O3)C(=CC2)C)\C InChI=1S/C20H28O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6-7,12-17,23H,8-9H2,1-5H3/b10-6+ (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) (E)-2-methylbut-2-enoate 348.19 5862624 BXGC0035655 Procyanidin B2 C30H26O12 XFZJEEAOWLFHDH-UOLAMPOZSA-N Oc1cc(O)c2c(c1)O[C@H]([C@@H]([C@@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27-,28+,29+/m1/s1 (2S,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 17751036 BXGC0035656 10'R-karatavicinol C24H32O5 SOTUFGKJQVSOCT-PKAURPTQSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC/C=C(/CC[C@H](C(O)(C)C)O)\C InChI=1S/C24H32O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,22,25,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+/t22-/m1/s1 400.22 46882989 CHEMBL1078839 BXGC0035657 Azukisaponin I C42H68O13 PPWWANBMWAQXLQ-TWGQJFIHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/t21-,22+,23- (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan 780.47 102500449 BXGC0035658 Senkyunolide C C12H12O3 NRENRLOUWSVYIA-WCIBSUBMSA-N CCC/C=C/1\OC(=O)c2c1cc(O)cc2 InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3/b11-4- (3Z)-3-butylidene-5-hydroxy-2-benzofuran-1-one 204.08 642374 BXGC0035659 3,5-Dihydroxy-7-methoxy-8-methylflavone C17H14O5 GUQALLQOMATJMW-UHFFFAOYSA-N COc1cc(O)c2c(c1C)oc(c(c2=O)O)c1ccccc1 InChI=1S/C17H14O5/c1-9-12(21-2)8-11(18)13-14(19)15(20)17(22-16(9)13)10-6-4-3-5-7-10/h3-8,18,20H,1-2H3 3,5-dihydroxy-7-methoxy-8-methyl-2-phenylchromen-4-one 298.08 21721925 BXGC0035660 Bruceolline L C13H15NO2 WSNIHKDHYATUSE-GFCCVEGCSA-N CC([C@H](C(=O)c1c[nH]c2c1cccc2)O)C InChI=1S/C13H15NO2/c1-8(2)12(15)13(16)10-7-14-11-6-4-3-5-9(10)11/h3-8,12,14-15H,1-2H3/t12-/m1/s1 217.11 56833860 CHEMBL1922993 BXGC0035661 n.a C30H50O DICCPNLDOZNSML-CSCGZIMUSA-N CC(=CCC[C@H]([C@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25+,26+,28-,29+,30-/m1/s1 426.39 BXGC0035662 10-Demethylsqualene C29H48 BBCQGYMUMKNTQE-BAIGTOHMSA-N C/C(=C\CC/C=C/CC/C=C(/CCC=C(C)C)\C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C29H48/c1-25(2)17-14-21-27(5)19-12-10-8-9-11-13-20-28(6)23-16-24-29(7)22-15-18-26(3)4/h8-9,17-20,24H,10-16,21-23H2,1-7H3/b9-8+,27-19+,28-20+,29-24+ (6E,10E,14E,18E)-2,6,10,19,23-pentamethyltetracosa-2,6,10,14,18,22-hexaene 396.38 5352455 BXGC0035663 Cudraflavanone A C25H26O6 XPMCEWWRVJLSLM-NRFANRHFSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1cc2C=CC(Oc2cc1O)(C)C)C InChI=1S/C25H26O6/c1-13(2)5-6-15-17(26)11-22-23(24(15)29)19(28)12-21(30-22)16-9-14-7-8-25(3,4)31-20(14)10-18(16)27/h5,7-11,21,26-27,29H,6,12H2,1-4H3/t21-/m0/s1 (2S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 422.17 21721847 50193719 CHEMBL220746 BXGC0035664 Michelalbine C17H15NO3 CKIYSMRPIBQTHQ-JKSUJKDBSA-N O[C@@H]1c2ccccc2c2c3[C@@H]1NCCc3cc1c2OCO1 InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16+/m0/s1 281.11 10378981 BXGC0035665 n.a C20H29ClO3 AEKUHSZDYHCQSS-VURMTFLWSA-N C/C/1=C\C[C@H]2[C@@H](OC(=O)C2=C)C[C@@]([C@H](CC/C(=C/CC1)/C)Cl)(C)O InChI=1S/C20H29ClO3/c1-13-6-5-7-14(2)9-11-18(21)20(4,23)12-17-16(10-8-13)15(3)19(22)24-17/h7-8,16-18,23H,3,5-6,9-12H2,1-2,4H3/b13-8+,14-7+/t16-,17+,18+,20-/m1/s1 352.18 BXGC0035666 pachypodantine C18H17NO3 OBJBIHSGZLMMBX-IRXDYDNUSA-N CO[C@H]1c2ccccc2c2c3[C@@H]1NCCc3cc1c2OCO1 InChI=1S/C18H17NO3/c1-20-17-12-5-3-2-4-11(12)15-14-10(6-7-19-16(14)17)8-13-18(15)22-9-21-13/h2-5,8,16-17,19H,6-7,9H2,1H3/t16-,17-/m0/s1 295.12 44566390 CHEMBL523036 BXGC0035667 n.a C44H70O18 OJLHRIIQKALEKU-VMBATOMMSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H70O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,19-20,22-41,45-55H,1,7-17H2,2-5 886.46 BXGC0035668 Praeruptorin A C21H22O7 XGPBRZDOJDLKOT-NXIDYTHLSA-N C/C=C(\C(=O)O[C@H]1[C@@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1 [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate 386.14 38347607 CHEMBL2376509 BXGC0035669 rotenonone C23H18O7 CWZIPBGXMLRVIC-OAHLLOKOSA-N COc1cc2c(cc1OC)oc(=O)c1c2c(=O)c2c(o1)c1C[C@@H](Oc1cc2)C(=C)C InChI=1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1 406.11 442819 BXGC0035670 alangiside C25H31NO10 BCYNGTTVQNJTCV-MDXCLUIBSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 505.19 442161 CHEMBL486383 BXGC0035671 Ptilosarcol C28H39ClO10 ZMYVYDWXOMECLO-JYJSMURTSA-N CCCC(=O)O[C@H]1C[C@@H](O)[C@@H]([C@H]2[C@@]1(C)[C@H](/C=C\C(=C)[C@@H]([C@H]1[C@@]([C@H]2OC(=O)C)(O)[C@@H](C)C(=O)O1)Cl)OC(=O)C)C InChI=1S/C28H39ClO10/c1-8-9-21(33)38-20-12-18(32)14(3)22-24(37-17(6)31)28(35)15(4)26(34)39-25(28)23(29)13(2)10-11-19(27(20,22)7)36-16(5)30/h10-11,14-15,18-20,22-25,32,35H,2,8-9,12H2,1,3-7H3/b11-10-/t14-,15-,18+,19-,20-,22+,23-,24-,25-,27-,28+/m0/s1 570.22 23426426 BXGC0035672 Cyclohexanone, 2,3,3-trimethyl-2-(3-methyl-1,3-butadienyl)-, (E)- C14H22O BUIXYBRVJFSDRY-CSKARUKUSA-N CC(=C)/C=C/C1(C)C(=O)CCCC1(C)C InChI=1S/C14H22O/c1-11(2)8-10-14(5)12(15)7-6-9-13(14,3)4/h8,10H,1,6-7,9H2,2-5H3/b10-8+ 2,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one 206.17 5371301 BXGC0035673 n.a C15H24O AWGDIGKABLURJO-VXYOINCYSA-N C=C/C(=C\C=C\[C@@H](CC(=O)CC(C)C)C)/C InChI=1S/C15H24O/c1-6-13(4)8-7-9-14(5)11-15(16)10-12(2)3/h6-9,12,14H,1,10-11H2,2-5H3/b9-7+,13-8-/t14-/m0/s1 220.18 BXGC0035674 N-Isobutyl-2,4,12-octadecatrienamide C22H39NO PCWWIOUZYOPZHT-VBUSEHTESA-N CCCCC/C=C\CCCCCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+ (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide 333.3 25221579 BXGC0035675 (?)-Qinghaosu IV C15H22O5 NTBCVGIABGYJEM-ZPOPJUNVSA-N O=C1O[C@@H]2O[C@@]3(O[C@@]42[C@H]([C@H]1C)CC[C@H]([C@@H]4C[C@H]3O)C)C InChI=1S/C15H22O5/c1-7-4-5-9-8(2)12(17)18-13-15(9)10(7)6-11(16)14(3,19-13)20-15/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,13-,14-,15+/m1/s1 282.15 14356591 BXGC0035676 morphine-3-glucuronide C23H27NO9 WAEXKFONHRHFBZ-ZXDZBKESSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1 (2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 461.17 5484731 224029 CHEMBL1329 BXGC0035677 n.a C30H18O11 VCSJCNFXKCLEQR-UHFFFAOYSA-N Oc1cc(cc(c1)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C30H18O11/c31-15-4-13(25-10-22(38)28-19(35)7-16(32)8-26(28)40-25)3-14(5-15)27-20(36)9-21(37)29-23(39)11-24(41-30(27)29)12-1-2-17(33)18(34)6-12/h1-11,31-37H 554.08 BXGC0035678 Scopolamine C17H21NO4 STECJAGHUSJQJN-PMFPHFEJSA-N OC[C@H](c1ccccc1)C(=O)OC1CC2N(C(C1)C1C2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15?,16?/m1/s1 303.15 2723877 BXGC0035679 n.a C41H50N2O9 YQEVQKNTUPGXFU-HIBOXZEISA-N C/C=C/C=C(/c1cc(=O)c2c(o1)c1c(cc2C)C(=O)c2c(C1=O)c(O)c(cc2[C@@H]1O[C@H](C)[C@H]([C@@H](C1)N(C)C)O)[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)N(C)C)O)\C InChI=1S/C41H50N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-15,17,21-22,26,29-30,35,40,45-46,49H,16,18H2,1-10H3/b12-11+,19-13 714.35 BXGC0035680 Lupulone C C26H38O5 LFIUJFSCSONDPE-UHFFFAOYSA-N CC(CC(=O)C1=C2OC(CC2=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)C(O)(C)C)C InChI=1S/C26H38O5/c1-15(2)9-11-26(12-10-16(3)4)23(28)18-14-20(25(7,8)30)31-22(18)21(24(26)29)19(27)13-17(5)6/h9-10,17,20,28,30H,11-14H2,1-8H3 4-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbutanoyl)-5,5-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-6-one 430.27 11212586 BXGC0035681 Vaccaroside G C66H102O32 PMJVTIFXFFXIPK-NRWSPOIMSA-N OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@@H]1OC(=O)C)C)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)C=O)O[C@@H]3O[C@H](C(=O) InChI=1S/C66H102O32/c1-25-47(93-54-43(79)36(72)30(71)23-86-54)42(78)46(82)55(87-25)97-52-51(96-56-44(80)38(74)32(22-68)91-56)48(89-27(3)70)26(2)88-59(52)98-60(85)66-18-16-61(4,5)20-29(66)28-10-11-34-62(6)14-13-35(63(7,24-69)33(62)12-15-65(34,9)64(28,8)17- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl 1406.64 102316464 BXGC0035682 Monotropein C16H22O11 HPWWQPXTUDMRBI-OJAQRVNUSA-N OC[C@H]1O[C@@H](OC2OC=C(C3C2C(O)(CO)C=C3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6?,8-,9?,10-,11+,12-,14?,15+,16?/m1/s1 7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid 390.12 11574644 BXGC0035683 Patchoulipyridine C15H21N BGCPDKKBYLHBFS-UHFFFAOYSA-N Cc1ccc2c(n1)CC1C(C2(C)CC1)(C)C InChI=1S/C15H21N/c1-10-5-6-12-13(16-10)9-11-7-8-15(12,4)14(11,2)3/h5-6,11H,7-9H2,1-4H3 215.17 5320426 BXGC0035684 12-Methoxyherbertene-1,2-diol C16H24O3 WBWSSBOUYGDHAI-MRXNPFEDSA-N COCc1cc(O)c(c(c1)[C@@]1(C)CCCC1(C)C)O InChI=1S/C16H24O3/c1-15(2)6-5-7-16(15,3)12-8-11(10-19-4)9-13(17)14(12)18/h8-9,17-18H,5-7,10H2,1-4H3/t16-/m1/s1 5-(methoxymethyl)-3-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol 264.17 15545710 BXGC0035685 alternariol monomethyl ether C15H12O5 LCSDQFNUYFTXMT-UHFFFAOYSA-N COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one 272.07 5360741 CHEMBL483526 BXGC0035686 Methyl 3-Oxo-Olean-12-En-28-Oate C31H48O3 PPMUFCXCVKVCSV-VNNAKPRGSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)(C)C InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1 methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate 468.36 10695622 CHEMBL1631518 BXGC0035687 n.a C19H25ClO7 MOTAMYXIGSFMPD-CNWHWYIZSA-N OC[C@@H](C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@]([C@H](C2)O)(O)CCl)C InChI=1S/C19H25ClO7/c1-8-4-12(26-17(23)9(2)6-21)14-10(3)18(24)27-16(14)15-11(8)5-13(22)19(15,25)7-20/h9,11-16,21-22,25H,1,3-7H2,2H3/t9-,11-,12-,13-,14+,15-,16-,19+/m0/s1 400.13 BXGC0035688 Suremulol A C20H34O3 NRRPVTKXJHEKLP-SZBWWIKHSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H]([C@H](C2)O)C(C)(C)CCC1)C InChI=1S/C20H34O3/c1-17(2)7-4-8-18(3)15-6-5-13-9-19(15,10-14(22)16(17)18)11-20(13,23)12-21/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15+,16-,18+,19-,20+/m1/s1 322.25 11438670 BXGC0035689 Acetylastragaloside C47H74O17 KWZSMZJAHIHRRT-OXLQADOBSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O17/c1-22(49)58-28-20-57-40(36(60-24(3)51)35(28)59-23(2)50)63-30-12-14-47-21-46(47)16-15-43(8)37(45(10)13-11-31(64-45)42(6,7)56)25(52)18-44(43,9)29(46)17-26(38(47)41(30,4)5)61-39-34(55)33(54)32(53)27(19-48)62-39/h25-40,48,52-56H,11-21H2,1-1 910.49 101665834 BXGC0035690 Myricanone 5-O-(6'-O-galloyl)-glucoside C34H38O14 YKMSIFYXABDQQY-WPKZRMGLSA-N COc1c(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2CCCCC(=O)CCc3cc(c(c1OC)c2)c(O)cc3 InChI=1S/C34H38O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,25,27-29,34,36-42H,3-7,9,15H2,1-2H3/t25-,27-,28+,29-,34+/m1/s1 670.23 71451260 CHEMBL2152653 BXGC0035691 n.a C47H58N8O10 RLNUPSVMIYRZSM-UZJULLFFSA-N CC[C@H]1N=C(O)[C@H](N=C(c2ncccc2O)O)[C@@H](C)OC(=O)[C@H](N=C(O)[C@H]2N(C(=O)[C@H](CCN(C(=O)[C@H]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CCC(=O)C2)c1ccccc1 InChI=1S/C47H58N8O10/c1-6-34-45(62)54-23-11-14-35(54)46(63)53(5)24-20-31(26-29-16-18-32(19-17-29)52(3)4)44(61)55-25-21-33(56)27-36(55)41(58)51-39(30-12-8-7-9-13-30)47(64)65-28(2)38(42(59)49-34)50-43(60)40-37(57)15-10-22-48-40/h7-10,12-13,15-19,22,28,31,34 894.43 BXGC0035692 2,2',4,4'-Tetrahydroxychalcone C15H12O5 ZWTDXYUDJYDHJR-QHHAFSJGSA-N Oc1ccc(c(c1)O)/C=C/C(=O)c1ccc(cc1O)O InChI=1S/C15H12O5/c16-10-3-1-9(14(19)7-10)2-6-13(18)12-5-4-11(17)8-15(12)20/h1-8,16-17,19-20H/b6-2+ (E)-1,3-bis(2,4-dihydroxyphenyl)prop-2-en-1-one 272.07 10107266 50203985 CHEMBL394855 BXGC0035693 4'-hydroxy-2,6-dimethoxydihydrochalcone C17H18O4 BRIOVNZRUNCVKT-UHFFFAOYSA-N COc1cccc(c1CCC(=O)c1ccc(cc1)O)OC InChI=1S/C17H18O4/c1-20-16-4-3-5-17(21-2)14(16)10-11-15(19)12-6-8-13(18)9-7-12/h3-9,18H,10-11H2,1-2H3 3-(2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one 286.12 42607673 BXGC0035694 Trimethylsilyl laurate C15H32O2Si RHDZBWSXEZTMPK-UHFFFAOYSA-N CCCCCCCCCCCC(=O)O[Si](C)(C)C InChI=1S/C15H32O2Si/c1-5-6-7-8-9-10-11-12-13-14-15(16)17-18(2,3)4/h5-14H2,1-4H3 trimethylsilyl dodecanoate 272.22 521640 BXGC0035695 n.a C35H60O6 NPJICTMALKLTFW-HSJJZCRLSA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24+,25+,26-,27-,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 576.44 BXGC0035696 n.a C25H34O7S WAJCGTCCWFRXDF-WFXBQBEPSA-N CS/C=C\C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)/C(=C\C)/C)C1=C(C)C(=O)O[C@]1(C2)OC InChI=1S/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11-,14-8-/t16-,17+,18-,21+,24+,25-/m0/s1 [(4S,4aS,5R,6S,8aR,9aS)-9a-methoxy-3,4a,5-trimethyl-6-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 478.2 101942893 BXGC0035697 Imperialine beta-N-oxide C27H43NO4 RTQDXHMAHWNJLQ-SDWOMLPSSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2(=O)C[C@@H](C)CC[C@H]2C1(C)O)C InChI=1S/C27H43NO4/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25,32)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27?,28?/m0/s1 445.32 102119836 BXGC0035698 Q27138284 C20H30O RNHJVFUOEQKJEA-OEMINUNOSA-N C/C/1=C\C[C@@]2(C)C(=O)C[C@H]([C@@H]2CC/C(=C/CC1)/C)C(=C)C InChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-18H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11+/t17-,18-,20+/m0/s1 (1R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-3-one 286.23 51039829 CHEMBL1689073 BXGC0035699 3,4,4'-Tri-O-methylellagic acid C17H12O8 NDXSDWFOYZXARW-UHFFFAOYSA-N COc1cc2c(=O)oc3c4c2c(c1OC)oc(=O)c4cc(c3O)OC InChI=1S/C17H12O8/c1-21-8-4-6-10-11-7(16(19)24-14(10)12(8)18)5-9(22-2)13(23-3)15(11)25-17(6)20/h4-5,18H,1-3H3 344.05 11674590 50428426 CHEMBL2334354 BXGC0035700 Curculigosaponin C C41H68O13 LIYVVIWBARRHGR-WRBTVZINSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O13/c1-19(2)21(43)9-8-20(3)29-23(52-35-33(49)30(46)22(44)17-51-35)14-38(6)26-11-10-25-37(4,5)28(54-36-34(50)32(48)31(47)24(16-42)53-36)12-13-40(25)18-41(26,40)27(45)15-39(29,38)7/h19-20,22-36,42,44-50H,8-18H2,1-7H3/t20-,22+,23+,24-,25+,26+, 768.47 101618896 BXGC0035701 shikimic acid C7H10O5 JXOHGGNKMLTUBP-ZLUOBGJFSA-N O[C@H]1CC(=C[C@@H]([C@@H]1O)O)C(=O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m0/s1 (3S,4R,5S)-3,4,5-trihydroxycyclohexene-1-carboxylic acid 174.05 10986763 BXGC0035702 cis-4-hydroxydodec-6-enoic acid lactone C12H20O2 QFXOXDSHNXAFEY-SREVYHEPSA-N CCCCC/C=C\CC1CCC(=O)O1 InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6- 5-[(Z)-oct-2-enyl]oxolan-2-one 196.15 5352428 BXGC0035703 n.a C29H26O16 SFIHNCQUDFDWQA-DHPDNATNSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C29H26O16/c1-9-20(35)24(39)27(44-28(40)11-5-16(33)22(37)17(34)6-11)29(42-9)45-26-23(38)19-13(30)7-12(41-2)8-18(19)43-25(26)10-3-14(31)21(36)15(32)4-10/h3-9,20,24,27,29-37,39H,1-2H3/t9-,20-,24+,27+,29-/m1/s1 [(2R,3S,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate 630.12 10627784 CHEMBL453723 BXGC0035704 n.a C22H30O8 JGSQTFQFOCGEHF-GKSZCFFYSA-N C/C=C(\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@H](C)[C@@H](O)[C@H]1[C@H]([C@H]2OC(=O)C)C(=C)C(=O)O1)C)O)/C InChI=1S/C22H30O8/c1-7-9(2)20(26)29-13-8-14(24)22(6)16(13)11(4)17(25)18-15(10(3)21(27)30-18)19(22)28-12(5)23/h7,11,13-19,24-25H,3,8H2,1-2,4-6H3/b9-7-/t11-,13-,14+,15+,16+,17+,18+,19+,22+/m0/s1 422.19 BXGC0035705 Madlongiside C C35H56O10 LHEBDLOFQQYJHH-FTTCVYLCSA-N OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C35H56O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-28,36-42H,8-17H2,1-6H3/t19-,20+,21-,22-,23+,24-,25+,26+,27-,28-,31+,32-,33+,34+,35-/m [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 636.39 21628395 CHEMBL491706 BXGC0035706 Oleanonic Acid C30H46O3 FMIMFCRXYXVFTA-FUAOEXFOSA-N OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(CC1)(C)C)C InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 454.34 12313704 50346613 CHEMBL470029 BXGC0035707 2''o-Acetylplatycodin D C59H94O29 SDKXNUPDGQJUHA-ACRKBEDHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O) InChI=1S/C59H94O29/c1-24-41(84-47-39(73)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)43(82-25(2)64)40(74)49(81-24)86-44-35(69)29(66)18-79-50(44)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11 1266.59 46173919 CHEMBL1641860 BXGC0035708 furanogermenone C15H20O2 ZLESWHXADLWJPV-UAWPZABVSA-N C/C/1=C\CC[C@H](C)C(=O)Cc2c(C1)occ2C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14(16)8-13-12(3)9-17-15(13)7-10/h5,9,11H,4,6-8H2,1-3H3/b10-5+/t11-/m0/s1 (6S,9E)-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-5-one 232.15 13118284 BXGC0035709 n.a C15H26O2 NFSPTLKYFUJAOU-RYPNDVFKSA-N CC1=C[C@H]2[C@H]([C@@H](C1)O)[C@@](C)(O)CC[C@@H]2C(C)C InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)14-12(11)7-10(3)8-13(14)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14-,15+/m1/s1 238.19 BXGC0035710 Forsythenside A C22H26O10 KGHHLKGLDXFSCV-QNDFHXLGSA-N O=C1C=CC(C=C1)(O)CCO[C@@H]1O[C@H](COC(=O)Cc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H26O10/c23-14-3-1-13(2-4-14)11-17(25)31-12-16-18(26)19(27)20(28)21(32-16)30-10-9-22(29)7-5-15(24)6-8-22/h1-8,16,18-21,23,26-29H,9-12H2/t16-,18-,19+,20-,21-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethoxy]oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate 450.15 11797786 BXGC0035711 11alpha,16alpha-Dihydroxy-5alpha-androstan-3-one C19H30O3 AECDEEAQXMHYHE-AAWIKGOXSA-N O[C@@H]1C[C@@H]2[C@](C1)(C)C[C@H]([C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)O InChI=1S/C19H30O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13+,14-,15-,16+,17+,18-,19-/m0/s1 (5S,8S,9S,10S,11R,13S,14S,16R)-11,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 306.22 100922644 BXGC0035712 Caesaldekarin g C21H32O5 FMXLUDDVSRJLED-KXLDAGHISA-N OCCC1=C(C)[C@H]2[C@H](CC1=O)[C@@]1(C)CCC[C@]([C@@]1(CC2)O)(C)C(=O)OC InChI=1S/C21H32O5/c1-13-14-6-10-21(25)19(2,8-5-9-20(21,3)18(24)26-4)16(14)12-17(23)15(13)7-11-22/h14,16,22,25H,5-12H2,1-4H3/t14-,16-,19+,20+,21-/m0/s1 methyl (1S,4aR,4bS,8aR,10aS)-10a-hydroxy-7-(2-hydroxyethyl)-1,4a,8-trimethyl-6-oxo-2,3,4,4b,5,8a,9,10-octahydrophenanthrene-1-carboxylate 364.22 15381601 BXGC0035713 (2S)-5-Hydroxy-6-methyl-7-methoxyflavanone C17H16O4 MJPLGHSVCRZIQU-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1C)O)c1ccccc1 InChI=1S/C17H16O4/c1-10-13(20-2)9-15-16(17(10)19)12(18)8-14(21-15)11-6-4-3-5-7-11/h3-7,9,14,19H,8H2,1-2H3/t14-/m0/s1 (2S)-5-hydroxy-7-methoxy-6-methyl-2-phenyl-2,3-dihydrochromen-4-one 284.1 14583633 BXGC0035714 Z-harpagoside C24H30O11 KVRQGMOSZKPBNS-BCIAEHMOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C\c2ccccc2)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7-/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1 [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-phenylprop-2-enoate 494.18 13889700 CHEMBL464888 BXGC0035715 Carasinaurone C16H14O6 IQTGAKWQIFFPQX-INIZCTEOSA-N COc1cc(O)cc2c1C(=O)[C@](O2)(O)Cc1ccc(cc1)O InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3/t16-/m0/s1 (2S)-2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one 302.08 101767761 BXGC0035716 n.a C20H30O2 FCBPGJGLXFXABE-HUTLCRKWSA-N O=C[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@@H]2CC[C@](C3)(C(=C)C1)O)C InChI=1S/C20H30O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h13,15-16,22H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19+,20-/m0/s1 302.22 BXGC0035717 3alpha-Hydroxyfriedelane-2-one C30H50O2 VCKICINOBWSZNZ-ZWDSCLLQSA-N O=C1C[C@@H]2[C@]([C@H]([C@@H]1O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21-,22+,23+,24-,26+,27+,28+,29+,30-/m0/s1 (3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-2-one 442.38 14465808 CHEMBL516845 BXGC0035718 n.a C28H36O8 ZIQZTJFREABBOO-NPYFAOLFSA-N O=C(O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C)CCC(=O)O InChI=1S/C28H36O8/c1-26-11-9-17(35-22(32)8-6-20(29)30)13-16(26)4-5-19-18(26)10-12-27(2)23(15-3-7-21(31)34-14-15)24(33)25-28(19,27)36-25/h3,7,14,16-19,23-25,33H,4-6,8-13H2,1-2H3,(H,29,30)/t16-,17+,18+,19-,23+,24-,25-,26+,27-,28-/m1/s1 500.24 BXGC0035719 Aconitine C34H47NO11 XFSBVAOIAHNAPC-UHVGQKBVSA-N COC[C@@]12CN(CC)[C@H]3[C@]4(C2[C@@H](OC)[C@@H]3[C@@]2(C3C4C[C@@]([C@@H]3OC(=O)c3ccccc3)(C([C@@H]2O)OC)O)OC(=O)C)[C@H](CC1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20?,21-,22?,23-,24-,25?,26+,27-,28+,29?,3 645.31 45358103 BXGC0035720 Hinesol C15H26O ICWHTQRTTHCUHW-RMTCENKZSA-N C[C@H]1CCC=C([C@@]21CCC(C2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13?,15+/m0/s1 2-[(5S,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol 222.2 11379068 BXGC0035721 n.a C19H19NO4 QLWQSBDKYZPCAG-CEXWTWQISA-N COC1=C[C@]23C[C@]4([C@@H](C2=CC1=O)N(C4)C)c1c3c(O)c(OC)cc1 InChI=1S/C19H19NO4/c1-20-9-19-8-18(15-10(19)4-5-13(23-2)16(15)22)7-14(24-3)12(21)6-11(18)17(19)20/h4-7,17,22H,8-9H2,1-3H3/t17-,18+,19-/m1/s1 325.13 BXGC0035722 sophoronol A C20H18O7 NDCXIIAUSGBKRL-HXUWFJFHSA-N Oc1cc(O)c2c(c1)OC[C@@](C2=O)(O)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C20H18O7/c1-19(2)6-5-11-14(27-19)4-3-12(17(11)23)20(25)9-26-15-8-10(21)7-13(22)16(15)18(20)24/h3-8,21-23,25H,9H2,1-2H3/t20-/m1/s1 (3S)-3,5,7-trihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2H-chromen-4-one 370.11 44233679 CHEMBL563182 BXGC0035723 Umbelliprenin C24H30O3 GNMUGVNEWCZUAA-JCQHDAQCSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CCC=C(CCC=C(C)C)C InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9?,20-15+ 7-[(2E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one 366.22 5287282 BXGC0035724 1,2,5,5,8a-Pentamethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-ol C15H26O GKVOSYCVNKHQSI-UHFFFAOYSA-N CC1CC=C2C(C1(C)O)(C)CCCC2(C)C InChI=1S/C15H26O/c1-11-7-8-12-13(2,3)9-6-10-14(12,4)15(11,5)16/h8,11,16H,6-7,9-10H2,1-5H3 1,2,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-ol 222.2 585258 BXGC0035725 Stypotriolaldehyde C27H38O5 ZVQININUIPKADP-OAVPNAJUSA-N O=Cc1cc(O)c(c2c1O[C@@]1(C2)[C@@H](C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)O InChI=1S/C27H38O5/c1-15-6-7-20-25(4)10-9-21(30)24(2,3)19(25)8-11-26(20,5)27(15)13-17-22(31)18(29)12-16(14-28)23(17)32-27/h12,14-15,19-21,29-31H,6-11,13H2,1-5H3/t15-,19-,20+,21-,25-,26+,27-/m0/s1 (1S,2S,4aR,4bS,7S,8aR,10aR)-4',5',7-trihydroxy-2,4b,8,8,10a-pentamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-7'-carbaldehyde 442.27 11442099 BXGC0035726 baohuoside I C27H30O10 NGMYNFJANBHLKA-NXIKOVSOSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13?,20-,22?,23-,27-/m0/s1 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 514.18 44259054 BXGC0035727 Taccalonolide T C39H52O14 KZLSRGBNLVIVQO-PKZSBVJESA-N CC(CC(=O)O[C@H]1[C@H]2O[C@H]2C[C@]2([C@@]1(C)[C@H]1C[C@H](OC(=O)C)[C@]3([C@H]([C@@H]1[C@H](C2=O)OC(=O)C)[C@@H](OC(=O)C)[C@@H]1[C@@H]3[C@H](C)C=C2[C@]1(C)[C@](C)(O)C(=O)O2)C)O)C InChI=1S/C39H52O14/c1-15(2)11-24(43)53-33-29-21(51-29)14-39(47)32(44)30(49-18(5)41)25-20(36(33,39)8)13-22(48-17(4)40)35(7)26-16(3)12-23-37(9,38(10,46)34(45)52-23)28(26)31(27(25)35)50-19(6)42/h12,15-16,20-22,25-31,33,46-47H,11,13-14H2,1-10H3/t16-,20+,21+,2 744.34 56658581 CHEMBL1821843 BXGC0035728 Phyllanemblinin E C27H26O20 USIIDHZUZNJCDA-HEMVGRSYSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@@H]([C@@H]1OC(=O)[C@H]([C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)CC(=O)O)O)O InChI=1S/C27H26O20/c28-5-12-21(19(37)20(38)27(44-12)47-24(41)6-1-9(29)16(34)10(30)2-6)45-26(43)8(4-13(32)33)15-14-7(3-11(31)17(35)18(14)36)25(42)46-22(15)23(39)40/h1-3,8,12,15,19-22,27-31,34-38H,4-5H2,(H,32,33)(H,39,40)/t8-,12+,15-,19-,20+,21+,22-,27-/m0/ (3S,4S)-4-[(2S)-3-carboxy-1-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid 670.1 101151868 BXGC0035729 n.a C15H19BrO KQEYHIDELOKBAL-QMRJKOCLSA-N CC[C@H]1O[C@H](/C=C\C#C)/C=C\C/C=C\C[C@@H]1Br InChI=1S/C15H19BrO/c1-3-5-10-13-11-8-6-7-9-12-14(16)15(4-2)17-13/h1,5,7-11,13-15H,4,6,12H2,2H3/b9-7-,10-5-,11-8-/t13-,14+,15-/m1/s1 294.06 BXGC0035730 n.a C30H48O3 GUUIRVFLILUCRL-NTXGPNNJSA-N OC(=O)[C@@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C InChI=1S/C30H48O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-22,24H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,24-,27-,28+,29-,30-/m1/s1 (2R)-2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]propanoic acid 456.36 101863235 BXGC0035731 n.a C22H32O14 CZGSZFUIWKITKI-GGOJMINCSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H32O14/c1-31-19(30)10-5-32-20(13-8(4-23)2-3-9(10)13)36-22-18(29)16(27)15(26)12(35-22)7-34-21-17(28)14(25)11(24)6-33-21/h2,5,9,11-18,20-29H,3-4,6-7H2,1H3/t9-,11-,12-,13-,14+,15-,16+,17-,18-,20+,21-,22+/m1/s1 methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 520.18 71552451 CHEMBL2316919 BXGC0035732 n.a C22H33NO2 OVXLNQAYPUEDSI-GIKWRMCXSA-N CCN1C[C@]2(C)CCC[C@]34C1[C@@H](C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@H](CC1)C(=C)[C@H]2O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14-,15-,16+,17-,18?,19-,20+,21+,22+/m1/s1 343.25 BXGC0035733 2,3,6-TRI-O-METHYL-BETA-D-GLUCOPYRANOSE C9H18O6 LXJBARMBDDODTG-SYHAXYEDSA-N COC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)OC)OC InChI=1S/C9H18O6/c1-12-4-5-6(10)7(13-2)8(14-3)9(11)15-5/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1 (2R,3R,4S,5R,6R)-3,4-dimethoxy-6-(methoxymethyl)oxane-2,5-diol 222.11 448683 BXGC0035734 bicyclo[3.1.1]hept-3-en-2-ol C7H10O PNOQCFFXXDNXKF-UHFFFAOYSA-N OC1C=CC2CC1C2 InChI=1S/C7H10O/c8-7-2-1-5-3-6(7)4-5/h1-2,5-8H,3-4H2 bicyclo[3.1.1]hept-2-en-4-ol 110.07 314195 BXGC0035735 n.a C22H22O11 BWPTXUKAPLQJFD-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(cc2c2coc3c(c2=O)ccc(c3)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-16-6-15(32-22-21(29)20(28)19(27)17(7-23)33-22)11(5-13(16)25)12-8-31-14-4-9(24)2-3-10(14)18(12)26/h2-6,8,17,19-25,27-29H,7H2,1H3/t17-,19-,20+,21-,22-/m1/s1 462.12 BXGC0035736 swainsonine C8H15NO3 FXUAIOOAOAVCGD-DCDLSZRSSA-N O[C@@H]1CN2C([C@@H]1O)[C@H](O)CCC2 InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7?,8-/m1/s1 (1S,2R,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol 173.11 16219982 BXGC0035737 Picrasidine D C15H14N2O2 IOKBUNVDGRBBPU-UHFFFAOYSA-N COc1cnc(c2c1c1ccccc1n2OC)C=C InChI=1S/C15H14N2O2/c1-4-11-15-14(13(18-2)9-16-11)10-7-5-6-8-12(10)17(15)19-3/h4-9H,1H2,2-3H3 1-ethenyl-4,9-dimethoxypyrido[3,4-b]indole 254.11 5316876 CHEMBL3401842 BXGC0035738 n.a C20H26O3 OGLCDGGZWDKTDJ-JXXFODFXSA-N CC(C1=CC2=C(C(=O)C1=O)C[C@@]13O[C@@H]2C[C@@H]1C(C)(C)CCC3)C InChI=1S/C20H26O3/c1-11(2)12-8-13-14(18(22)17(12)21)10-20-7-5-6-19(3,4)16(20)9-15(13)23-20/h8,11,15-16H,5-7,9-10H2,1-4H3/t15-,16-,20-/m1/s1 314.19 BXGC0035739 n.a C34H55NO3 WJKJRPLMXNXGSG-WJOKGBTCSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)CC=C(C)C InChI=1S/C34H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(36)38-26-31(34(4,5)37)30-25-35-32-24-28(21-20-27(2)3)22-23-29(30)32/h20,22-25,31,35,37H,6-19,21,26H2,1-5H3/t31-/m1/s1 525.42 BXGC0035740 Fucostanol C29H52O LGJMUZUPVCAVPU-RMEUMSAISA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 416.4 6451614 BXGC0035741 hydroxyframoside B C32H38O14 WCVNZUFLGOZCHB-WATMQYHQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(cc2)O)C(=O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H38O14/c1-2-20-21(14-26(37)42-11-9-17-3-6-19(34)7-4-17)22(30(41)43-12-10-18-5-8-23(35)24(36)13-18)16-44-31(20)46-32-29(40)28(39)27(38)25(15-33)45-32/h2-8,13,16,21,25,27-29,31-36,38-40H,9-12,14-15H2,1H3/b20-2+/t21-,25+,27+,28-,29+,31-,32-/m0/s1 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 646.23 100926556 BXGC0035742 n.a C36H62O9 RUVWABZVHJXINJ-RIWFQAAKSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@]2(C)[C@H](O)C[C@H]2[C@H]3CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-14-35(7,45-31-29(42)28(41)27(40)23(18-37)44-31)25-13-15-34(6)20-11-12-24-32(3,4)30(43)22(38)17-33(24,5)21(20)16-26(39)36(25,34)8/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23-,24+,25-,26-,27-,28+,29-,30+,31+,33-,34+,35+,3 638.44 BXGC0035743 bisaborosaol A C16H26O3 ZOJSSXJDOHFOTI-HOCLYGCPSA-N COC(=O)C1=CC[C@@H](CC1)[C@](CCC=C(C)C)(O)C InChI=1S/C16H26O3/c1-12(2)6-5-11-16(3,18)14-9-7-13(8-10-14)15(17)19-4/h6-7,14,18H,5,8-11H2,1-4H3/t14-,16-/m0/s1 methyl (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carboxylate 266.19 195819 BXGC0035744 PLAUNOL B C20H20O6 GQRWYOWPTLFVDK-AFJOWOCMSA-N OC[C@]12[C@@H]3OC(=O)C1=CCC[C@@H]2[C@]1(C(=C)C3)C[C@H](OC1=O)c1cocc1 InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1 356.13 442074 BXGC0035745 Heteroclitin F C27H30O10 WZHLOZOCPVZWTE-NDSQVDMHSA-N COC(=O)/C=C\1/C[C@@H](C)[C@@H](C)C(c2c3[C@@]1(COc3c1c(c2)OCO1)C(=O)C(=O)OC)OC(=O)/C(=C\C)/C InChI=1S/C27H30O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-,16-9-/t14-,15-,21?,27+/m1/s1 514.18 6474888 BXGC0035746 Dihydropiceatannol C14H14O4 KTLRRKBJXAJHJD-UHFFFAOYSA-N Oc1cc(CCc2ccc(c(c2)O)O)cc(c1)O InChI=1S/C14H14O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h3-8,15-18H,1-2H2 4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol 246.09 152444 50045930 CHEMBL329520 BXGC0035747 n.a C26H37NO3 DRMOIHOBUYFDKF-UHFFFAOYSA-N CC(CN=C(C=CC=CCCCCCCCCC=Cc1ccc2c(c1)OCO2)O)C InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28) 15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide 411.28 85102874 BXGC0035748 Fallaxose C C51H60O27 LBAIVQBWPMTGBJ-CIFYDFEVSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H60O27/c1-24(56)69-43-37(62)31(20-53)71-49(41(43)66)74-44-42(73-35(60)18-12-26-9-15-29(58)16-10-26)33(22-55)72-50(45(44)75-48-40(65)39(64)36(61)30(19-52)70-48)78-51(23-68-34(59)17-11-25-7-13-28(57)14-8-25)46(38(63)32(21-54)77-51)76-47(67)27-5- [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4 1104.33 11968463 BXGC0035749 Leucoxylonine C22H25NO6 SFHWHWVEDBDXLV-AWEZNQCLSA-N COc1c(OC)cc2c(c1OC)C[C@H]1c3c2c2OCOc2c(c3CCN1C)OC InChI=1S/C22H25NO6/c1-23-7-6-11-16-14(23)8-13-12(9-15(24-2)20(27-5)19(13)26-4)17(16)21-22(18(11)25-3)29-10-28-21/h9,14H,6-8,10H2,1-5H3/t14-/m0/s1 399.17 15226561 BXGC0035750 Hastifolin D C29H38O7 HAXXAUGQIKCLFE-YNPJLNQOSA-N OC[C@@]1(O)CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C[C@]1([C@]2(C)CC[C@]2(O1)COC(=O)C2)C InChI=1S/C29H38O7/c1-25-14-15-28(17-24(32)34-19-28)36-26(25,2)16-22(27(3)21(25)10-7-13-29(27,33)18-30)35-23(31)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,21-22,30,33H,7,10,13-19H2,1-3H3/b12-11+/t21-,22+,25-,26+,27+,28-,29+/m1/s1 [(3R,4aS,6S,6aS,7R,10aR,10bR)-7-hydroxy-7-(hydroxymethyl)-4a,6a,10b-trimethyl-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] (E)-3-phenylprop-2-enoate 498.26 50908028 BXGC0035751 Linalool oxide A C10H18O2 BRHDDEIRQPDPMG-WPRPVWTQSA-N C=C[C@@]1(C)CC[C@H](O1)C(O)(C)C InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1 2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol 170.13 11116492 BXGC0035752 5,7-Dimethoxy-8-[(E)-2-Methylbut-2-Enoyl]-4-Propylchromen-2-One C19H22O5 HJTTYQGWKFPWJE-YRNVUSSQSA-N CCCc1cc(=O)oc2c1c(OC)cc(c2C(=O)/C(=C/C)/C)OC InChI=1S/C19H22O5/c1-6-8-12-9-15(20)24-19-16(12)13(22-4)10-14(23-5)17(19)18(21)11(3)7-2/h7,9-10H,6,8H2,1-5H3/b11-7+ 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one 330.15 6474785 CHEMBL462675 BXGC0035753 n.a C37H34N2O7 INUHRHLZFLIFNB-HHHXNRCGSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)ccnc4C(=O)c1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1 InChI=1S/C37H34N2O7/c1-39-15-13-24-19-32(43-4)36(44-5)37-33(24)27(39)16-21-6-11-28(41-2)30(17-21)45-25-9-7-22(8-10-25)35(40)34-26-20-31(46-37)29(42-3)18-23(26)12-14-38-34/h6-12,14,17-20,27H,13,15-16H2,1-5H3/t27-/m1/s1 618.24 BXGC0035754 4beta-Hydroxyobovatachromene C21H22O6 GUGLXICOVCCFRU-GBESFXJTSA-N COc1cc2OC(C)(C)C=Cc2c2c1[C@H](O)[C@H](O)[C@H](O2)c1ccc(cc1)O InChI=1S/C21H22O6/c1-21(2)9-8-13-14(27-21)10-15(25-3)16-17(23)18(24)19(26-20(13)16)11-4-6-12(22)7-5-11/h4-10,17-19,22-24H,1-3H3/t17-,18-,19+/m0/s1 (2R,3S,4S)-2-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-h]chromene-3,4-diol 370.14 44257164 BXGC0035755 2,3,23-trihydroxyurs-12-en-28-oic acid O-xylopyranosyl-1-3-rhamnopyranosyl-1-4-glucopyranosyl-1-6-glucopyranosyl ester C53H86O23 YYHPPNIQPZCUIQ-MJPJZBFZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@ InChI=1S/C53H86O23/c1-21-10-13-53(15-14-51(6)24(31(53)22(21)2)8-9-30-49(4)16-25(56)43(67)50(5,20-55)29(49)11-12-52(30,51)7)48(68)76-46-38(64)35(61)34(60)28(73-46)19-70-44-39(65)36(62)41(27(17-54)72-44)74-47-40(66)42(32(58)23(3)71-47)75-45-37(63)33(59)26(5 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R, 1090.56 101427060 BXGC0035756 Gambiriin B1 C30H26O11 HLOYODWMNGTCGH-SEGPTPNXSA-N Oc1cc(O)c(c(c1)O)C[C@@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c1O[C@@H]([C@H](Cc1c(c2)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29+/m0/s1 2-[[(2R,3S,8S,9R)-2,9-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-8-yl]methyl]benzene-1,3,5-triol 562.15 16203169 BXGC0035757 n.a C20H26O3 FFMBCNCKQXNLJE-MMZWZMGNSA-N O=C1OCC(=C1)/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H26O3/c1-13-10-16(21)18-19(2,3)8-5-9-20(18,4)15(13)7-6-14-11-17(22)23-12-14/h6-7,10-11,15,18H,5,8-9,12H2,1-4H3/b7-6+/t15-,18-,20+/m0/s1 314.19 44574392 CHEMBL506906 BXGC0035758 6'''-Feruloylspinosin C38H40O18 WZAXZHIVHPRTIU-DKULBZLCSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4-/t25-,2 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.22 11972349 BXGC0035759 n.a C30H50O ZDFUASMRJUVZJP-HIAKLPIDSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@H]2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23-,24+,27-,28-,29-,30+/m1/s1 426.39 BXGC0035760 S-Fukinolide C21H28O6S LWHLMCCRIWZBQO-RFBKSNDMSA-N CS/C=C\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)C)C1(C2)C(=O)OCC1=C)C)C InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8-/t12-,15-,17+,18+,20+,21?/m0/s1 [(3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate 408.16 10386747 BXGC0035761 n.a C20H24O6 YGPVSWCRLPDKIL-CPZCFPSDSA-N C/C=C(\C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C(=O)O)/C)/C InChI=1S/C20H24O6/c1-5-12(3)19(23)25-15-9-11(2)7-6-8-14(18(21)22)10-16-17(15)13(4)20(24)26-16/h5,7,10,15-17H,4,6,8-9H2,1-3H3,(H,21,22)/b11-7+,12-5-,14-10-/t15-,16-,17-/m1/s1 360.16 BXGC0035762 Cephalotaxine C18H21NO4 YMNCVRSYJBNGLD-PXKIYYGHSA-N COC1=C[C@@]23[C@H](C1O)c1cc4OCOc4cc1CCN3CCC2 InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17?,18+/m0/s1 315.15 11809221 BXGC0035763 16-Hydroxytotarol C20H30O2 NFEAIVZJRVEKFD-DFQSSKMNSA-N OC[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1C(C)C)O)C InChI=1S/C20H30O2/c1-13(2)18-14-6-9-17-19(3,12-21)10-5-11-20(17,4)15(14)7-8-16(18)22/h7-8,13,17,21-22H,5-6,9-12H2,1-4H3/t17-,19+,20+/m0/s1 (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol 302.22 15694357 CHEMBL478771 BXGC0035764 Bicyclogermacrene C15H24 VPDZRSSKICPUEY-MBTGMABISA-N CC1=CCC/C(=C/[C@H]2[C@@H](CC1)C2(C)C)/C InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6?,12-10+/t13-,14+/m1/s1 (1R,8E,10S)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene 204.19 44583886 BXGC0035765 n-Octyl acetate C10H20O2 YLYBTZIQSIBWLI-DETAZLGJSA-N CCCCCCCCO[13C](=O)C InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3/i10+1 octyl acetate 172.15 11008408 BXGC0035766 3alpha-Acetoxyfriedelane C32H54O2 NXKDUDYUASKXAY-KONIRMKDSA-N CC(=O)O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23+,24+,25-,26+,28+,29+,30-,31+,32-/m0/s1 [(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate 470.41 13688749 CHEMBL463633 BXGC0035767 n.a C23H23ClO7 NNJJOCIRDTYCJY-NVJIOZQYSA-N ClC[C@]1(C)Oc2ccc3c(c2C[C@@H]1O)O[C@H]1[C@@H](C3=O)c2cc(OC)c(cc2OC1)OC InChI=1S/C23H23ClO7/c1-23(10-24)19(25)7-13-14(31-23)5-4-11-21(26)20-12-6-16(27-2)17(28-3)8-15(12)29-9-18(20)30-22(11)13/h4-6,8,18-20,25H,7,9-10H2,1-3H3/t18-,19+,20+,23+/m1/s1 446.11 BXGC0035768 Ilekudinoside F C65H104O31 RRAZMCQBEZRQIH-KYEPQIAQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@](C)(O)C(=C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]( InChI=1S/C65H104O31/c1-24-12-17-65(59(83)96-58-50(44(79)39(74)31(22-68)90-58)93-53-45(80)40(75)35(70)25(2)86-53)19-18-62(7)27(52(65)64(24,9)84)10-11-33-61(6)15-14-34(60(4,5)32(61)13-16-63(33,62)8)91-56-51(95-54-46(81)41(76)36(71)26(3)87-54)48(28(69)23-85- [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-t 1380.66 21635826 CHEMBL510013 BXGC0035769 Hydroxymangiferonic acid C29H44O4 SIODMRVMIUILPW-XEMWPRARSA-N OC/C(=C/CCC([C@H]1CCC2[C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CCC(=O)C2(C)C)C)/C(=O)O InChI=1S/C29H44O4/c1-18(6-5-7-19(16-30)25(32)33)20-8-9-21-22-10-11-23-26(2,3)24(31)12-13-29(23)17-28(22,29)15-14-27(20,21)4/h7,18,20-23,30H,5-6,8-17H2,1-4H3,(H,32,33)/b19-7-/t18?,20-,21?,22?,23?,27-,28+,29-/m1/s1 456.32 5318258 BXGC0035770 Oxyguttiferone K C38H48O6 GZQAPOIQSOAIFT-HYOCDBLYSA-N CC(=CC[C@@]12c3oc4cc(O)c(cc4c(=O)c3C(=O)[C@](C1=O)(CC=C(C)C)C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)O)C InChI=1S/C38H48O6/c1-22(2)11-10-16-36(9)26(13-12-23(3)4)21-37(17-14-24(5)6)33(42)31-32(41)27-19-28(39)29(40)20-30(27)44-34(31)38(36,35(37)43)18-15-25(7)8/h11-12,14-15,19-20,26,39-40H,10,13,16-18,21H2,1-9H3/t26-,36+,37+,38-/m1/s1 600.35 102164368 BXGC0035771 3,3',5-Trimethoxybibenzyl C17H20O3 JKLWPFRFUHSWOA-UHFFFAOYSA-N COc1cccc(c1)CCc1cc(OC)cc(c1)OC InChI=1S/C17H20O3/c1-18-15-6-4-5-13(9-15)7-8-14-10-16(19-2)12-17(11-14)20-3/h4-6,9-12H,7-8H2,1-3H3 1,3-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene 272.14 15693460 CHEMBL444998 BXGC0035772 n.a C31H46N2O SLGWGPQWJRVPAD-OBXXFQLLSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC[C@@H]2[C@]1(C)CC[C@]1(C2)N(C)C(=O)c2c1cccc2)C)C InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22+,24+,25-,26+,29-,30+,31+/m0/s1 462.36 BXGC0035773 stylopine C19H17NO4 UXYJCYXWJGAKQY-OAHLLOKOSA-N C1Oc2c(O1)cc1c(c2)CCN2[C@@H]1Cc1ccc3c(c1C2)OCO3 InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m1/s1 323.12 697545 BXGC0035774 Linoleic Acid C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) octadeca-9,12-dienoic acid 280.24 3931 BXGC0035775 melicopicine C18H19NO5 URPVDDXMEZAEJY-UHFFFAOYSA-N COc1c(OC)c(OC)c2c(c1OC)n(C)c1c(c2=O)cccc1 InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3 329.13 101253 CHEMBL455628 BXGC0035776 BRUCEOLIDE C21H26O10 YLWQKYSDNGHLAO-GJIHPGTBSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@@](C3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14?,15+,16-,19+,20+,21+/m0/s1 438.15 16745524 CHEMBL1564136 BXGC0035777 Goodyeroside C10H16O8 MQEPWBMWFIVRPS-MBOSOLAWSA-N OC[C@H]1O[C@@H](O[C@@H]2COC(=O)C2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C10H16O8/c11-2-5-7(13)8(14)9(15)10(18-5)17-4-1-6(12)16-3-4/h4-5,7-11,13-15H,1-3H2/t4-,5+,7+,8-,9+,10+/m0/s1 (4S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one 264.08 10445498 50390000 CHEMBL2071309 BXGC0035778 cis-1,3-Pentadiene C5H8 PMJHHCWVYXUKFD-PLNGDYQASA-N C/C=C\C=C InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4- (3Z)-penta-1,3-diene 68.06 643785 BXGC0035779 n.a C38H48O6 MGCMKPCZTWCOGS-KJICFHBASA-N C/C(=C\C[C@@]12C[C@H](CC=C(C)C)C([C@](C2=O)(c2c(C1=O)c(=O)c1cc(O)c(cc1o2)O)CC=C(C)C)(C)C)/CCC=C(C)C InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)16-17-37-21-26(14-13-23(3)4)36(8,9)38(35(37)43,18-15-24(5)6)34-31(33(37)42)32(41)27-19-28(39)29(40)20-30(27)44-34/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-16+/t26-,37+,38-/m0/s1 600.35 BXGC0035780 n.a C15H22O4 QVJUFUFXXCEYBS-SAMKRSAWSA-N OC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)/C=C(\C)/CC/C=C(/C2)\C InChI=1S/C15H22O4/c1-9-4-3-5-10(2)7-13-14(12(17)6-9)11(8-16)15(18)19-13/h5-6,11-14,16-17H,3-4,7-8H2,1-2H3/b9-6+,10-5+/t11-,12-,13+,14+/m1/s1 266.15 BXGC0035781 Scutellone F C27H32O6 UTFOXFCPWDBJJN-KQUBPCQDSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CC[C@@H]3[C@@]([C@]2(C)[C@H](C[C@]1(C)O)OC(=O)c1ccccc1)(C)O3 InChI=1S/C27H32O6/c1-24(13-12-17-14-22(28)31-16-17)19-10-11-20-27(4,33-20)26(19,3)21(15-25(24,2)30)32-23(29)18-8-6-5-7-9-18/h5-9,12-14,19-21,30H,10-11,15-16H2,1-4H3/b13-12+/t19-,20-,21+,24-,25+,26+,27-/m1/s1 [(1aR,3aR,4R,5S,7S,7aS,7bS)-5-hydroxy-4,5,7a,7b-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1a,2,3,3a,6,7-hexahydronaphtho[1,2-b]oxiren-7-yl] benzoate 452.22 10813520 BXGC0035782 1-Caffeoylquinic acid C16H18O9 GWTUHAXUUFROTF-DUXPYHPUSA-N O=C(OC1(CC(O)C(C(C1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+ 1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 6451212 BXGC0035783 8-Deoxylactucin C15H16O4 NIYXMGSLECQTQT-BPNCWPANSA-N OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1 (3aS,9aS,9bS)-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione 260.1 442196 CHEMBL365239 BXGC0035784 Eurycolactone B C18H19ClO5 AADARBXIPKSRIY-BEWFXXFISA-N ClC1=C(C)C2=CC(=O)[C@@]3([C@@H]([C@]2(C1=O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C InChI=1S/C18H19ClO5/c1-6-8-5-9(20)18(4)10-7(2)13(24-16(10)23)12(21)14(18)17(8,3)15(22)11(6)19/h5,7,10,12-14,21H,1-4H3/t7-,10-,12+,13-,14-,17+,18+/m1/s1 350.09 15884868 BXGC0035785 n.a C25H26O6 VIVNYHHTGQMWKZ-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1cc(=O)c2c(o1)cc(c(c2O)CC=C(C)C)O)C InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(28)24(15)29)21-12-19(27)23-22(31-21)11-18(26)17(25(23)30)8-6-14(3)4/h5-6,9-12,26,28-30H,7-8H2,1-4H3 422.17 BXGC0035786 Sagittatin B C34H40O17 GVOMLSWGNXDPPH-QNTNBCNTSA-N Oc1ccc(cc1)c1oc2cc(ccc2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C34H40O17/c1-13-24(38)27(41)29(43)34(46-13)48-18-8-9-19-21(10-18)49-31(16-4-6-17(36)7-5-16)32(25(19)39)51-23-11-22(30(14(2)45-23)47-15(3)35)50-33-28(42)26(40)20(37)12-44-33/h4-10,13-14,20,22-24,26-30,33-34,36-38,40-43H,11-12H2,1-3H3/t13-,14-,20+, [(2S,3S,4S,6S)-6-[2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate 720.23 5321056 BXGC0035787 Wallichinine C22H26O5 VKYZYTYFGUQBLS-RVDMUPIBSA-N C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C/c1ccc(c(c1)OC)OC)/C InChI=1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+ 4-[(E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one 370.18 5315280 CHEMBL609160 BXGC0035788 Rutinose C12H22O10 OVVGHDNPYGTYIT-ROUHPGRKSA-N C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11?,12+/m0/s1 (3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 326.12 12314995 BXGC0035789 8,14-Epoxy-3beta-[(3-O-methyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyl)oxy]-5beta,14beta-carda-16,20(22)-dienolide C30H42O7 QXQSONDGTHTLKY-MKFWVJGXSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H42O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h7,13,17,19-20,22-23,25-26,32H,5-6,8-12,14-16H2,1-4H3/t17-,19-,20+,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1 514.29 44425147 CHEMBL229373 BXGC0035790 Tetrahydroscoulerine C19H15NO4 BNXZOIDSAUKXGW-UHFFFAOYSA-O COc1cc2CC[n+]3c(c2cc1O)cc1c(c3)c2OCOc2cc1 InChI=1S/C19H15NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,6-9H,4-5,10H2,1H3/p+1 322.11 45490416 BXGC0035791 3beta,7-Dihydroxy-2alpha-(4-hydroxy-3-prenylphenyl)-2,3-dihydro-4H-1-benzopyran-4-one C20H20O5 SLEWMHCSJWMRAU-VQTJNVASSA-N CC(=CCc1cc(ccc1O)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O)C InChI=1S/C20H20O5/c1-11(2)3-4-12-9-13(5-8-16(12)22)20-19(24)18(23)15-7-6-14(21)10-17(15)25-20/h3,5-10,19-22,24H,4H2,1-2H3/t19-,20+/m0/s1 (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 340.13 21721867 CHEMBL599166 BXGC0035792 Maoecrystal M C48H64O16 XAUPVVJNAXCPIJ-XVWPPZNOSA-N CC(=O)OC[C@]1(C)C(CC[C@@]23[C@@H]1C[C@](O)(OC2)[C@]12[C@H]3CC[C@H]([C@H]1O)C1(C2=O)CCC21[C@@H]1CC[C@@H]3[C@](C2=O)([C@@H]1O)[C@@]1(O)OC[C@@]23CCC([C@@]([C@H]2C1)(C)COC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31-17-45(57)47-29(41(31,21-61-45)13-11-33(39)63-25(3)51)9-7-27(35(47)53)43(37(47)55)15-16-44(43)28-8-10-30-42-14-12-34(64-26(4)52)40(6,20-60-24(2)50)32(42)18-46(58,62-22-42)48(30,36(28)54)38(44)56/h27-36,53-54,57-58H 896.42 53324467 CHEMBL1641884 BXGC0035793 yadanzioside M C34H40O16 QHFGKHHBXLUOJV-WIJDBDPYSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)C([C@@H]5[C@H](C(=O)O2)OC(=O)c2ccccc2)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3/t13-,15-,17+,18+,2 704.23 460523 BXGC0035794 yucalexin P-15 C20H26O4 WNHOOXVMGONUHL-NQAGYIRISA-N C=C[C@@]1(C)C(=O)C=C2C(=CC[C@H]3[C@@]2(C)CC(=O)[C@H](C3(C)C)O)[C@H]1O InChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3/t14-,16-,17-,19+,20+/m1/s1 (1R,2R,4bR,7S,8aS)-2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione 330.18 44448251 CHEMBL257329 BXGC0035795 Cathafuran C C24H24O4 GOEBZSDXWQBKPF-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1c1cc3c(o1)cc(cc3)O)C=CC(O2)(C)C)C InChI=1S/C24H24O4/c1-14(2)5-8-17-19(26)13-21-18(9-10-24(3,4)28-21)23(17)22-11-15-6-7-16(25)12-20(15)27-22/h5-7,9-13,25-26H,8H2,1-4H3 5-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-7-ol 376.17 44139123 CHEMBL550963 BXGC0035796 norbergenin C13H14O9 GDYGAIKPBLFCKR-YWQRSDGBSA-N OC[C@@H]1O[C@H]2[C@H]([C@@H]([C@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)O InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8-,10+,11+,12-/m0/s1 (2S,3R,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one 314.06 73192 CHEMBL463164 BXGC0035797 n.a C22H32O10 PPOAAMJIUQKYNN-YRULEIOJSA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)[C@H](O)[C@]1(O)[C@@]3([C@H]([C@H]2O)C[C@@H]([C@@]1(C)OC3)O)C)O InChI=1S/C22H32O10/c1-9(23)32-12-6-13-21(28,8-30-13)15-14(25)10-5-11(24)20(4)22(29,18(10,2)7-31-20)17(27)16(26)19(12,15)3/h10-15,17,24-25,27-29H,5-8H2,1-4H3/t10-,11-,12-,13+,14+,15-,17-,18-,19+,20+,21-,22-/m0/s1 456.2 BXGC0035798 Nigramide R C32H36N2O6 FHGLOMNJXOFZGO-QDBQXVSASA-N O=C([C@H]1[C@H](/C=C/c2ccc3c(c2)OCO3)[C@H]([C@@H]1C(=O)N1CCCCC1)c1ccc2c(c1)OCO2)N1CCCCC1 InChI=1S/C32H36N2O6/c35-31(33-13-3-1-4-14-33)29-23(10-7-21-8-11-24-26(17-21)39-19-37-24)28(22-9-12-25-27(18-22)40-20-38-25)30(29)32(36)34-15-5-2-6-16-34/h7-12,17-18,23,28-30H,1-6,13-16,19-20H2/b10-7+/t23-,28-,29+,30+/m1/s1 [(1S,2R,3R,4S)-3-(1,3-benzodioxol-5-yl)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone 544.26 11180309 BXGC0035799 (1R,2S)-1-(3,4-Dimethoxyphenyl)-2-(2,6-dimethoxy-4-allylphenoxy)-1-propanol C22H28O6 IQBXVNSNERBTIG-QKKBWIMNSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)OC)O)C InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3/t14-,21-/m0/s1 (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propan-1-ol 388.19 21636108 BXGC0035800 (3R)-3,10-dihydroxydecanoic acid C10H20O4 WXCLDXYQUQDNDB-SECBINFHSA-N OCCCCCCC[C@H](CC(=O)O)O InChI=1S/C10H20O4/c11-7-5-3-1-2-4-6-9(12)8-10(13)14/h9,11-12H,1-8H2,(H,13,14)/t9-/m1/s1 (3R)-3,10-dihydroxydecanoic acid 204.14 86289860 BXGC0035801 Anemarchalconyn C15H10O3 PYTBOJXUAJEHLW-UHFFFAOYSA-N Oc1ccc(cc1)C#CC(=O)c1ccc(cc1)O InChI=1S/C15H10O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-2,4-9,16-17H 1,3-bis(4-hydroxyphenyl)prop-2-yn-1-one 238.06 44557158 CHEMBL1078554 BXGC0035802 n.a C16H27NO4 WNDKUMUAOQFAGL-DUPGQFARSA-N CC[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C InChI=1S/C16H27NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,18,20H,4-6,8-10H2,1-3H3/t11-,12-,14-,16-/m0/s1 297.19 BXGC0035803 n.a C30H48O2 PGWAQNAGCYDWIE-HTDZHOEQSA-N OC[C@]12C=C[C@@]3(C(=C2CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h15,17,22-24,31-32H,8-14,16,18-19H2,1-7H3/t22-,23+,24-,27-,28+,29+,30+/m0/s1 440.37 BXGC0035804 Methyl 3-cyanopropanoate C5H7NO2 BPSKURPOKFSLHJ-UHFFFAOYSA-N COC(=O)CCC#N InChI=1S/C5H7NO2/c1-8-5(7)3-2-4-6/h2-3H2,1H3 methyl 3-cyanopropanoate 113.05 77749 BXGC0035805 n.a C20H18O6 OKAGNTKYUWCRPY-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)cc(c(=O)o2)c1ccc(cc1O)O)C InChI=1S/C20H18O6/c1-10(2)3-5-13-17(23)9-18-15(19(13)24)8-14(20(25)26-18)12-6-4-11(21)7-16(12)22/h3-4,6-9,21-24H,5H2,1-2H3 354.11 BXGC0035806 cassiaoccidentalin A C27H28O13 KCQFNIYRJNSNLG-YWJCDQMBSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1OC(C)[C@H](C(=O)C1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O)O InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22,24-28,30-34,36H,1-2H3/t9?,10?,19-,20+,22?,24-,25-,26?,27-/m0/s1 5,7-dihydroxy-6-[(2S,5R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one 560.15 44257724 BXGC0035807 (1R)-alpha-Methylene-1alpha-hydroxy-4abeta,8-dimethyl-1,2,3,4,4a,5,6,8aalpha-octahydronaphthalene-2alpha-acetic acid lactone C15H20O2 UHODXTMZSDNATP-XPCVCDNBSA-N CC1=CCC[C@@]2([C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1CC2)C InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12-,13+,15-/m0/s1 (3aS,5aS,9aS,9bR)-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 232.15 102410866 BXGC0035808 3-Hydroxyproline C5H9NO3 BJBUEDPLEOHJGE-IUYQGCFVSA-N O[C@H]1CCN[C@H]1C(=O)O InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1 (2R,3S)-3-hydroxypyrrolidin-1-ium-2-carboxylate 131.06 11137200 BXGC0035809 n.a C15H12O6 AVUKMQFSADCLAL-UHFFFAOYSA-N COc1cc(O)c2c(c1)OCC(=C1C=C(C(=O)O1)C)C2=O InChI=1S/C15H12O6/c1-7-3-11(21-15(7)18)9-6-20-12-5-8(19-2)4-10(16)13(12)14(9)17/h3-5,16H,6H2,1-2H3 288.06 BXGC0035810 Yonogenin C27H44O4 FWCXELAAYFYCSR-JSEAXMQNSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)C[C@@H]([C@H](C3)O)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-/m1/s1 432.32 12304416 BXGC0035811 (alphaS,1aalpha,3abeta,8aR)-2beta-Chloro-alpha,3alpha,8alpha-trimethyl-3,4beta,8-trihydroxy-6beta-acetoxyoctahydro-3H-azuleno[1,8a-b]oxirene-5alpha-acetic acid 5,4-lactone C17H23ClO7 CGAKJWNQAYBPPE-BVIHVHLHSA-N CC(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@]([C@@H]([C@@H]3O2)Cl)(C)O InChI=1S/C17H23ClO7/c1-6-9-8(23-7(2)19)5-15(3,21)17-11(10(9)24-14(6)20)16(4,22)12(18)13(17)25-17/h6,8-13,21-22H,5H2,1-4H3/t6-,8-,9+,10-,11-,12+,13-,15+,16-,17+/m0/s1 374.11 24800039 BXGC0035812 isopimarinol C20H32O DUEINKIQNGZKPL-VYJAJWGXSA-N C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)CO)C1 InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 [(1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methanol 288.25 15586712 BXGC0035813 n.a C38H22O6 YOXXPZVESHZYHK-FIOFHVAZSA-N O=C1c2c(ccc3c2c2[C@H]4[C@@]1(O)Oc1ccc5c6c1[C@@H]4[C@@](Oc2cc3)(O)C(=O)c6c(cc5)c1ccccc1)c1ccccc1 InChI=1S/C38H22O6/c39-35-29-23(19-7-3-1-4-8-19)15-11-21-13-17-25-31(27(21)29)33-34-32-26(43-37(33,35)41)18-14-22-12-16-24(20-9-5-2-6-10-20)30(28(22)32)36(40)38(34,42)44-25/h1-18,33-34,41-42H/t33-,34+,37-,38+ 574.14 BXGC0035814 n.a C37H56O9 SGRPEASUEYQPFC-LQQNVQPXSA-N CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@]13[C@@H]2[C@H](C)C[C@@H](O3)[C@H](O1)C(=C)C)C InChI=1S/C37H56O9/c1-18(2)27-22-15-19(3)29-33(7)13-14-36-17-35(36)12-11-25(44-30-28(43-20(4)38)26(40)21(39)16-42-30)32(5,6)23(35)9-10-24(36)34(33,8)31(41)37(29,45-22)46-27/h19,21-31,39-41H,1,9-17H2,2-8H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29-,30+,31-,33 644.39 BXGC0035815 brazilin C16H14O5 UWHUTZOCTZJUKC-OEMAIJDKSA-N Oc1ccc2c(c1)OC[C@]1(C2c2cc(O)c(cc2C1)O)O InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15?,16-/m1/s1 (6aS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol 286.08 44135406 BXGC0035816 Doederleinic acid C7H8O4 FDFYOUAXVFBEGC-JKUQZMGJSA-N O[C@H]1C=C(C[C@@H]2[C@H]1O2)C(=O)O InChI=1S/C7H8O4/c8-4-1-3(7(9)10)2-5-6(4)11-5/h1,4-6,8H,2H2,(H,9,10)/t4-,5+,6-/m0/s1 (1R,5S,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid 156.04 5316957 BXGC0035817 4-Methoxy-2-Phenylquinoline C16H13NO CVJHRDUVYHASOG-UHFFFAOYSA-N COc1cc(nc2c1cccc2)c1ccccc1 InChI=1S/C16H13NO/c1-18-16-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16/h2-11H,1H3 4-methoxy-2-phenylquinoline 235.1 826247 CHEMBL279335 BXGC0035818 n.a C13H16Cl6N2O2 SQXOACQRLIPUKW-HSWZZFRHSA-N O=C1[C@@H](N=C(/C(=C\[C@@H](C(Cl)(Cl)Cl)C)/N1C)O)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C13H16Cl6N2O2/c1-6(12(14,15)16)4-8-11(23)21(3)9(10(22)20-8)5-7(2)13(17,18)19/h5-8H,4H2,1-3H3,(H,20,22)/b9-5+/t6-,7-,8-/m0/s1 (3S,6E)-1-methyl-3-[(2S)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione 441.93 15344844 BXGC0035819 Dauricine C38H44N2O6 AQASRZOCERRGBL-ROJLCIKYSA-N COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)C InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol 624.32 73400 50370415 CHEMBL442717 BXGC0035820 n.a C10H16N5O12P3 VKYOVEAZNCJNGQ-HUEBKHCJSA-N O[C@@H]1[C@H](COP(=O)(OP(=O)(P(=O)(O)O)O)O)O[C@@H]([C@H]1O)n1cnc2c1ncnc2N InChI=1S/C10H16N5O12P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-29(21,22)27-30(23,24)28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6+,7-,10-/m0/s1 491 BXGC0035821 (-)-Epigallocatechin 3-O-(Z)-P-Coumaroate C24H20O9 HKPGWUPXXPIOAN-HCASUDDKSA-N O=C(O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O)/C=C\c1ccc(cc1)O InChI=1S/C24H20O9/c25-14-4-1-12(2-5-14)3-6-22(30)32-21-11-16-17(27)9-15(26)10-20(16)33-24(21)13-7-18(28)23(31)19(29)8-13/h1-10,21,24-29,31H,11H2/b6-3-/t21-,24-/m1/s1 [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 452.11 57396559 CHEMBL1957042 BXGC0035822 Petunidin 3-rutinoside C28H32O16 IWTWNQZWPPSSQB-UADFERLPSA-O COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)O InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(41-9)40-8-18-21(34)23(36)25(38)28(44-18)43-17-7-12-13(30)5-11(29)6-15(12)42-26(17)10-3-14(31)20(33)16(4-10)39-2/h3-7,9,18-19,21-25,27-28,32,34-38H,8H2,1-2H3,(H3-,29,30,31,33)/p+1/t9?,18?,19-,21+,22-,23?,24?,25? (2R,4S,5R)-2-[[(3S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 626.18 44256957 BXGC0035823 phenyl allyl ether C9H10O POSICDHOUBKJKP-UHFFFAOYSA-N C=CCOc1ccccc1 InChI=1S/C9H10O/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2 prop-2-enoxybenzene 134.07 74458 BXGC0035824 Viscosalactone B C28H40O7 WVMINIQLCDVTLH-IVFYTCICSA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C[C@@H]([C@@H]3O)O)O2)C InChI=1S/C28H40O7/c1-13-9-21(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)24(32)20(30)11-22(31)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29-30,32H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20-,21+,23+,24-,26+,27-,28-/m0/s1 488.28 57403080 CHEMBL1934584 BXGC0035825 Dihydrobaicalin C21H20O11 UVNUGBQJLDGZKE-XDZPIWCFSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-5,7,10,16-19,21,23-27H,6H2,(H,28,29)/t10-,16-,17-,18+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[[(2S)-5,6-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 448.1 14135325 50250625 CHEMBL467197 BXGC0035826 n.a C16H24O4 IYDYQFJWFLEFKO-SOYIKITFSA-N CC(=O)OC[C@@]1(C)C[C@@H]2[C@H]1C[C@@H](O)/C(=C/CCC2=C)/O InChI=1S/C16H24O4/c1-10-5-4-6-14(18)15(19)7-13-12(10)8-16(13,3)9-20-11(2)17/h6,12-13,15,18-19H,1,4-5,7-9H2,2-3H3/b14-6-/t12-,13+,15+,16+/m0/s1 280.17 BXGC0035827 Calotropin 3'-glucoside C35H50O14 QHTLPWXBPOENQB-UUWMRFCTSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](C)O[C@@H]3[C@@]2(O)O[C@@H]2C[C@@]4(C=O)[C@H](C[C@H]2O3)CC[C@@H]2[C@@H]4CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H50O14/c1-16-9-25(48-30-29(41)28(40)27(39)24(13-36)46-30)35(43)31(45-16)47-22-11-18-3-4-21-20(33(18,15-37)12-23(22)49-35)5-7-32(2)19(6-8-34(21,32)42)17-10-26(38)44-14-17/h10,15-16,18-25,27-31,36,39-43H,3-9,11-14H2,1-2H3/t16-,18+,19-,20+,21-,22 694.32 10372506 BXGC0035828 n.a C34H50O3 QAEYNJCMUKOCQZ-OPFRPLLASA-N OCC#CC#C[C@H](CCCCCC#CCCCC/C=C\CCCCCCCCCC/C=C/[C@@H](C#C)O)O InChI=1S/C34H50O3/c1-2-33(36)29-25-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-26-30-34(37)31-27-24-28-32-35/h1,3,5,25,29,33-37H,4,6-14,16,18-23,26,30,32H2/b5-3-,29-25+/t33-,34+/m1/s1 506.38 BXGC0035829 Fucoxanthin C42H58O6 SJWWTRQNNRNTPU-VBQCOPFISA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@@]12O[C@@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34 [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1S,3S,6R)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate 658.42 10009558 BXGC0035830 (1S)-2alpha-[[[(2E)-2-Methyl-2-butenoyl]]oxy]-4alpha-acetoxy-7beta,9alpha-[[(S)-4-hydroxybenzylidene]bisoxy]-5beta,20-epoxy-1,11-cyclo-11,15-secotaxa-11-ene-10beta,13alpha,15-triol C34H44O11 VCWXYABBLLDDKF-XALFMGAJSA-N C/C=C(/C(=O)O[C@H]1[C@H]2[C@@]3(C)[C@@H](O[C@@H](O[C@H]3[C@@H](C3=C([C@H](C[C@@]13C(O)(C)C)O)C)O)c1ccc(cc1)O)C[C@@H]1[C@]2(CO1)OC(=O)C)\C InChI=1S/C34H44O11/c1-8-16(2)29(39)43-28-26-32(7)22(13-23-34(26,15-41-23)45-18(4)35)42-30(19-9-11-20(36)12-10-19)44-27(32)25(38)24-17(3)21(37)14-33(24,28)31(5,6)40/h8-12,21-23,25-28,30,36-38,40H,13-15H2,1-7H3/b16-8+/t21-,22-,23+,25+,26-,27-,28-,30-,32+,33 628.29 44233386 BXGC0035831 l-piperitone C10H16O YSTPAHQEHQSRJD-SECBINFHSA-N CC1=CC(=O)[C@H](CC1)C(C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1 (6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-one 152.12 107561 CHEMBL2229207 BXGC0035832 Dihydro-N-Caffeoyltyramine C17H19NO4 RIYORZPRGANLCW-UHFFFAOYSA-N Oc1ccc(cc1)CCN=C(CCc1ccc(c(c1)O)O)O InChI=1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22) 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide 301.13 16119668 CHEMBL208465 BXGC0035833 n.a C15H22N2O CDDHEMJXKBELBO-NHYWBVRUSA-N O=C1CCCC2=C3[C@@H]4[C@H](CN12)CCCN4CCC3 InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11,15H,1-10H2/t11-,15-/m0/s1 246.17 127039206 CHEMBL3765820 BXGC0035834 Iridomyrmecin C10H16O2 LYEFRAMOOLOUKA-HXFLIBJXSA-N C[C@@H]1CC[C@@H]2[C@H]1COC(=O)[C@@H]2C InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m1/s1 (4R,4aR,7R,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one 168.12 6432464 BXGC0035835 6,8-Di-alpha-L-arabinopyranosyl-5,7,4'-trihydroxyflavone C25H26O13 LDVNKZYMYPZDAI-LTZKYNCBSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c([C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c(c(c2O)[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C25H26O13/c26-9-3-1-8(2-4-9)13-5-10(27)14-19(32)15(24-21(34)17(30)11(28)6-36-24)20(33)16(23(14)38-13)25-22(35)18(31)12(29)7-37-25/h1-5,11-12,17-18,21-22,24-26,28-35H,6-7H2/t11-,12-,17-,18-,21+,22+,24-,25-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 534.14 21576179 BXGC0035836 I(3)SO3-galactosylceramide C48H93NO11S MEAZTWJVOWHKJM-CIAPRIGGSA-N CCCCCCCCCCCCCCCCCCCCCCCC(=N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-4-yl] hydrogen sulfate 891.65 6451121 BXGC0035837 n.a C20H14O6 XONNHZLSRMOBJX-UHFFFAOYSA-N CCc1cc(O)c2c(c1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2O InChI=1S/C20H14O6/c1-2-8-6-10-14(12(22)7-8)20(26)16-15(18(10)24)17(23)9-4-3-5-11(21)13(9)19(16)25/h3-7,21-22,24,26H,2H2,1H3 350.08 BXGC0035838 Taxa-4(20),11-diene-5alpha-hydroxy-1beta,7beta,9alpha,10beta-tetraacetate C28H40O9 OPWYHJMXEIMALS-QKPORZECSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@@H](OC(=O)C)C[C@@H](C(=C)[C@H]2C[C@]2(C(C1=C(C)CC2)(C)C)OC(=O)C)O InChI=1S/C28H40O9/c1-14-10-11-28(37-19(6)32)13-20-15(2)21(33)12-22(34-16(3)29)27(20,9)25(36-18(5)31)24(35-17(4)30)23(14)26(28,7)8/h20-22,24-25,33H,2,10-13H2,1,3-9H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 520.27 5321646 BXGC0035839 Dihydrolinalyl acetate C12H22O2 DMSMQGBPJBKXNU-UHFFFAOYSA-N C=CC(OC(=O)C)(CCCC(C)C)C InChI=1S/C12H22O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,10H,1,7-9H2,2-5H3 3,7-dimethyloct-1-en-3-yl acetate 198.16 109318 BXGC0035840 chaetoglobosins C32H36N2O5 VUEFRYQBOMQOMV-QGODYLGVSA-N C[C@H]1C/C=C\[C@H]2[C@H](O)C(=C([C@@H]3[C@@]2(C(=O)/C=C\C(=O)[C@@H](/C(=C\1)/C)O)C(=N[C@H]3Cc1c[nH]c2c1cccc2)O)C)C InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25,28-30,33,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7-,13-12-,18-14-/t17-,23-,25-,28-,29+,30+,32+/ 528.26 102093916 BXGC0035841 n.a C48H28O30 ZJVUMAFASBFUBG-WQNAGAJOSA-N O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3- 1084.07 BXGC0035842 1-O-trans-cinnamoyl-beta-D-glucopyranose C15H18O7 CJGRGYBLAHPYOM-HOLMNUNMSA-N OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate 310.11 5280653 CHEMBL1215106 BXGC0035843 Quercetin 3-rhamnoside C21H20O11 OXGUCUVFOIWWQJ-KHCWRDDVSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18-,21+/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 448.1 11972444 BXGC0035844 N-Ethylpyrrole C6H9N VPUAYOJTHRDUTK-UHFFFAOYSA-N CCn1cccc1 InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3 1-ethylpyrrole 95.07 185226 BXGC0035845 n.a C16H22O4 DLYGIKVZDGBGDN-VDTUPGDHSA-N C/C=C(\C(=O)OC[C@@](c1ccc(cc1O)C)(OC)C)/C InChI=1S/C16H22O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h6-9,17H,10H2,1-5H3/b12-6-/t16-/m0/s1 278.15 BXGC0035846 Piepunine C44H64N2O4 ALBFOIQKTORSNQ-DEULQUBQSA-N CCN1C[C@]2(C)CCC[C@]34C1[C@H](C[C@H]23)C12[C@H]4[C@H](O)[C@H](CC1)C(=C2)COCCN1C[C@@]23[C@H]4OC1[C@]([C@H]2CC[C@]12[C@H]3C[C@H](CC1)C(=C)[C@@H]2O)(C)CC4 InChI=1S/C44H64N2O4/c1-5-45-23-39(3)11-6-12-43-31(39)20-29(36(43)45)42-15-8-28(34(47)35(42)43)27(21-42)22-49-18-17-46-24-44-30(40(4)13-10-33(44)50-38(40)46)9-16-41-14-7-26(19-32(41)44)25(2)37(41)48/h21,26,28-38,47-48H,2,5-20,22-24H2,1,3-4H3/t26-,28+,29-,3 684.49 102258287 BXGC0035847 n.a C20H28O10 DIBOBJSTTKLQQV-JCULVMCVSA-N OC[C@@H]1O[C@@H](Oc2ccc(cc2)C=C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12-,13-,14+,15-,16-,17-,18+,19+,20+/m0/s1 428.17 BXGC0035848 n.a C35H36N4O6 TXOKSKCKTYISQV-OWGIUROWSA-N CCC1=C(C)C2=N/C/1=C\c1[nH]c3c(c1C)C(=O)[C@](/C/3=C\1/N=C(/C=c/3\[nH]/c(=C\2)/c(C=C)c3C)[C@H]([C@@H]1CCC(=O)O)C)(O)C(=O)OC InChI=1S/C35H36N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,36,39,44H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-1 608.26 CHEMBL499969 BXGC0035849 n.a C16H14O6 FKFNGBPZNWNWSG-OAHLLOKOSA-N COc1cc(OC)c2c(c1)C(=O)O[C@@H]2c1coc(cc1=O)C InChI=1S/C16H14O6/c1-8-4-12(17)11(7-21-8)15-14-10(16(18)22-15)5-9(19-2)6-13(14)20-3/h4-7,15H,1-3H3/t15-/m1/s1 302.08 BXGC0035850 Eriocarpin B C30H48O4 CAGJKBHKRIWRBO-UHFFFAOYSA-N OCC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)C(O)C(=O)C1(C2CC(C)(C)CC1)C)C)C InChI=1S/C30H48O4/c1-25(2)14-15-26(3)19(16-25)18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-29(21,6)30(18,7)24(34)23(26)33/h8,19-22,24,31-32,34H,9-17H2,1-7H3 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one 472.36 5322085 BXGC0035851 12alpha-Acetoxy-13beta,18beta-cyclobutane-20,24-dimethyl-24-oxoscalar-16-en-25beta-ol C29H44O4 CAMNRSFPFNRTLQ-JYDWNUQHSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]23[C@H]1CC=C([C@@H]3[C@@H](C2)O)C(=O)C)OC(=O)C)C)C InChI=1S/C29H44O4/c1-7-26(4)12-8-13-27(5)21(26)11-14-28(6)22-10-9-19(17(2)30)25-20(32)16-29(22,25)24(15-23(27)28)33-18(3)31/h9,20-25,32H,7-8,10-16H2,1-6H3/t20-,21+,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1 456.32 16680049 CHEMBL228073 BXGC0035852 asiaticoside C48H78O19 WYQVAPGDARQUBT-NNUNPJGWSA-N OCC1OC(OCC2OC(OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CCC5[C@@]([C@@]4(CC3)C)(C)CCC3[C@]5(C)C[C@H]([C@H]([C@@]3(C)CO)O)O)C)C)C(C(C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aS,6bR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,1 958.51 5351525 BXGC0035853 segetalin C C40H51N9O7 XROZPEWVOVZNTE-YXKTVTGNSA-N CC(C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C1O)Cc1cnc[nH]1)O)Cc1ccccc1)O)C)O)C InChI=1S/C40H51N9O7/c1-24(2)17-29-37(53)47-31(20-28-21-41-23-43-28)38(54)46-30(18-26-11-6-4-7-12-26)36(52)44-25(3)35(51)48-32(19-27-13-8-5-9-14-27)40(56)49-16-10-15-33(49)39(55)42-22-34(50)45-29/h4-9,11-14,21,23-25,29-33H,10,15-20,22H2,1-3H3,(H,41,43)(H,4 (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone 769.39 10327838 CHEMBL378323 BXGC0035854 n.a C28H44O3 PCIZFQVDNDHRPP-GDZWAMABSA-N O[C@H]1CC[C@]2([C@@]3(C1)O[C@H]3[C@H](C1=C2CC[C@]2([C@@H]1CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)O)C InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18-,19+,20-,21-,24+,25+,26-,27-,28+/m1/s1 428.33 BXGC0035855 n.a C21H22O11 GUVPHHLUFIQDHV-MERHMCKJSA-N OC[C@H]1O[C@H](Oc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2/b4-1+/t15-,17+,18-,19-,21-/m1/s1 450.12 BXGC0035856 5-Hydroxy-9-(4-Hydroxy-3,5-Dimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-8-One C21H20O8 YVCVYCSAAZQOJI-UHFFFAOYSA-N COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3 5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 400.12 500181 CHEMBL1514122 BXGC0035857 4-methoxy-2-pentylquinoline C15H19NO GBEBHUXJNVPKMN-UHFFFAOYSA-N CCCCCc1cc(OC)c2c(n1)cccc2 InChI=1S/C15H19NO/c1-3-4-5-8-12-11-15(17-2)13-9-6-7-10-14(13)16-12/h6-7,9-11H,3-5,8H2,1-2H3 229.15 3009247 CHEMBL456955 BXGC0035858 britannilactone C15H22O4 ASZIGQFYGXSPCO-UBVLEBKSSA-N OCCC[C@@H](C1=C(C)C[C@@H]2[C@H]([C@@H]1O)C(=C)C(=O)O2)C InChI=1S/C15H22O4/c1-8(5-4-6-16)12-9(2)7-11-13(14(12)17)10(3)15(18)19-11/h8,11,13-14,16-17H,3-7H2,1-2H3/t8-,11+,13+,14+/m0/s1 (3aS,4S,7aR)-4-hydroxy-5-[(2S)-5-hydroxypentan-2-yl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one 266.15 9970151 BXGC0035859 n.a C25H28O7 NYHVTLRKAYFBIT-OAHLLOKOSA-N COc1cc(O)c(c(c1C(=O)C(=O)c1ccc(cc1O)O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C25H28O7/c1-13(2)6-7-15(14(3)4)10-18-20(28)12-21(32-5)22(23(18)29)25(31)24(30)17-9-8-16(26)11-19(17)27/h6,8-9,11-12,15,26-29H,3,7,10H2,1-2,4-5H3/t15-/m1/s1 440.18 BXGC0035860 ent-kauran-17,19-dioic acid C20H30O4 HITLMPHPGUZLGI-FDBLAFQCSA-N OC(=O)[C@@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/t12-,13-,14+,15+,18-,19-,20+/m1/s1 334.21 44575984 CHEMBL485276 BXGC0035861 n.a C65H106O31 WKFFFKKWDNJSNL-ACUZYFRZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@H](CO)[C@@H]([C@@H]([C@H]5O)O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C InChI=1S/C65H106O31/c1-25-36(70)40(74)45(79)54(87-25)94-51-31(22-68)90-53(49(83)44(51)78)86-24-32-39(73)43(77)48(82)57(91-32)96-59(84)65-17-15-60(2,3)19-27(65)26-9-10-34-62(6)13-12-35(61(4,5)33(62)11-14-64(34,8)63(26,7)16-18-65)92-58-52(95-56-47(81)42(76) 1382.67 BXGC0035862 n.a C56H94O29 IQNWMIAMBMYYER-GJXHLKMZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@@H]([C@@H]3[C@@H](O)C)OC(=O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O) InChI=1S/C56H94O29/c1-21(19-75-50-44(72)40(68)37(65)30(15-57)79-50)5-8-34(63)78-29-14-27-25-7-6-23-13-24(9-11-55(23,3)26(25)10-12-56(27,4)35(29)22(2)61)77-52-46(74)42(70)47(33(18-60)82-52)83-54-49(85-53-45(73)41(69)38(66)31(16-58)80-53)48(39(67)32(17-59)8 1230.59 BXGC0035863 Trigonosin E C46H54O13 ZDIWBBJUVBDSOV-KUEKNSTDSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC4(O[C@]51[C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)/C=C\C=C/[C@@H]([C@@H]2[C@H]([C@@H](C[C@@]([C@]3(O)[C@H]([C@H]5C)O4)(C)O)CC2)C)OC(=O)c2ccccc2)[C@H](C1)C)c1ccccc1 InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-5 814.36 24893848 BXGC0035864 Quercetin-3-O-arabinoside C20H18O11 PZZRDJXEMZMZFD-KRLKJCFRSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 434.08 12309865 BXGC0035865 (+)-Pentazocine C19H27NO VOKSWYLNZZRQPF-CCKFTAQKSA-N CC(=CCN1CC[C@]2([C@@H]([C@@H]1Cc1c2cc(cc1)O)C)C)C InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1 285.21 12259685 GM4 50035131 CHEMBL60542 BXGC0035866 MEGxm0_000405 C11H14O4 AABWXKZJSNWRSH-URPQZBFOSA-N CC[C@H]1CC/C(=C/2\C(=O)O[C@@H](C2=O)C)/O1 InChI=1S/C11H14O4/c1-3-7-4-5-8(15-7)9-10(12)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3/b9-8+/t6-,7+/m1/s1 (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione 210.09 21151019 CHEMBL4284628 BXGC0035867 n.a C17H26O8 WFNLLLYWGLKLJX-LBSPYSFTSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)C3=CC(=O)O[C@@]3(C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O8/c1-16(2)5-8(6-17(3)10(16)4-11(19)25-17)23-15-14(22)13(21)12(20)9(7-18)24-15/h4,8-9,12-15,18,20-22H,5-7H2,1-3H3/t8-,9-,12-,13+,14-,15-,17-/m1/s1 358.16 BXGC0035868 1,3-dicaffeoylquinic acid C25H24O12 YDDUMTOHNYZQPO-UHFFFAOYSA-N O=C(OC1CC(OC(=O)C=Cc2ccc(c(c2)O)O)(CC(C1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35) 1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid 516.13 205954 BXGC0035869 n.a C28H37ClO12 MDILJZNWKHVGLR-AEXLFXGESA-N CC(=O)O[C@H]1[C@@H]2[C@@](C)([C@@H](CCC(=C)[C@@H]([C@H]3[C@@]1(O)[C@@H](C)C(=O)O3)Cl)OC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@@]12CO1)OC(=O)C InChI=1S/C28H37ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h13,18-24,35H,1,8-11H2,2-7H3/t13-,18+,19-,20+,21-,22+,23-,24-,26-,27+,28-/m0/s1 600.2 BXGC0035870 harringtonine C28H37NO9 HAVJATCHLFRDHY-ZBVBGGFBSA-N COC(=O)C[C@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCC(O)(C)C)O InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28+/m1/s1 531.25 29927670 BXGC0035871 n.a C34H38N2O9 MCZQKBCMIDJMDT-ANYWXESPSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(=CCC[C@@H]2[C@@]2([C@@]1(C)O[C@]1(COC(=O)C1)C[C@@H]2OC(=O)c1cccnc1)C)C InChI=1S/C34H38N2O9/c1-20-9-6-12-24-31(20,3)27(44-30(40)23-11-8-14-36-18-23)28(42-21(2)37)33(5)32(24,4)25(15-34(45-33)16-26(38)41-19-34)43-29(39)22-10-7-13-35-17-22/h7-11,13-14,17-18,24-25,27-28H,6,12,15-16,19H2,1-5H3/t24-,25-,27-,28-,31-,32-,33-,34+/m0/s [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate 618.26 44604689 CHEMBL3577096 BXGC0035872 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,14-Dihydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-2H-Furan-5-One C23H34O4 XZTUSOXSLKTKJQ-CIXPXFMPSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23-/m0/s1 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 374.25 92760 CHEMBL109863 BXGC0035873 n.a C19H24O5 WSHLEEWMSDUHPM-SJKOYZFVSA-N CC(=O)OCCc1c(C)cc2c(c1C)C(=O)[C@@H]([C@H]2COC(=O)C)C InChI=1S/C19H24O5/c1-10-8-16-17(9-24-14(5)21)12(3)19(22)18(16)11(2)15(10)6-7-23-13(4)20/h8,12,17H,6-7,9H2,1-5H3/t12-,17-/m1/s1 332.16 BXGC0035874 Scropolioside A C35H44O18 RRBUKTFTHGQFCF-ZMURYRFUSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)/C=C\c2ccc(cc2)OC)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H44O18/c1-15-27(47-16(2)38)29(50-22(40)10-7-18-5-8-19(44-4)9-6-18)30(48-17(3)39)34(46-15)51-28-20-11-12-45-32(23(20)35(14-37)31(28)53-35)52-33-26(43)25(42)24(41)21(13-36)49-33/h5-12,15,20-21,23-34,36-37,41-43H,13-14H2,1-4H3/b10-7-/t15-,20+,21+ [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-3,5-diacetyloxy-6-methyloxan-4-yl] (Z)-3-(4-methoxyp 752.25 10557021 BXGC0035875 2-acetyl-1,3-diferuloylglycerol C25H26O10 HVZMOVKKIOLLAD-JMQWPVDRSA-N COc1cc(/C=C/C(=O)OCC(OC(=O)C)COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C25H26O10/c1-16(26)35-19(14-33-24(29)10-6-17-4-8-20(27)22(12-17)31-2)15-34-25(30)11-7-18-5-9-21(28)23(13-18)32-3/h4-13,19,27-28H,14-15H2,1-3H3/b10-6+,11-7+ [2-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 486.15 46886777 CHEMBL1096251 BXGC0035876 Guaianin N C41H66O12 MRLCHAMQFJNEFK-NIWGBUEOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-33-31(47)32(23(43)20-50-33)53-34-30(46)29(45)28(44)24(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25-,26+,27-, (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 750.46 10395290 BXGC0035877 3-carene C10H16 BQOFWKZOCNGFEC-BDAKNGLRSA-N CC1=CC[C@@H]2[C@H](C1)C2(C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1 (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-ene 136.13 443156 BXGC0035878 Monodemalonylsalvianin C39H38O21 HWGACSBPJIKSNP-KMKFZPLVSA-O OC(=[O+]C[C@H]1O[C@@H](OC2=Cc3c(cc(cc3OC2=C2C=CC(=O)C=C2)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 843.2 5282162 BXGC0035879 6-Hydroxy-6-methylcyclodecyl 2-naphthylacetate # C23H30O3 FLCATKSFGSRDQV-UHFFFAOYSA-N O=C(Cc1ccc2c(c1)cccc2)OC1CCCCC(CCCC1)(C)O InChI=1S/C23H30O3/c1-23(25)14-6-4-10-21(11-5-7-15-23)26-22(24)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21,25H,4-7,10-11,14-15,17H2,1H3 (6-hydroxy-6-methylcyclodecyl) 2-naphthalen-2-ylacetate 354.22 588229 BXGC0035880 n.a C22H30O4 ARKOXDSPJUWTIG-ZTHZXAOBSA-N CC(=O)OC[C@H](c1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C InChI=1S/C22H30O4/c1-13(12-26-14(2)23)15-9-16-17(10-18(15)24)22(5)8-6-7-21(3,4)20(22)11-19(16)25/h9-10,13,20,24H,6-8,11-12H2,1-5H3/t13-,20+,22-/m1/s1 358.21 BXGC0035881 Leonotinin C20H26O5 TYPXWADRUZBXSO-FHZWTMRJSA-N O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@@]([C@@]1(C2)CO1)(O)CCc1cocc1 InChI=1S/C20H26O5/c1-17-6-3-7-18(2)15(17)14(25-16(17)21)10-19(12-24-19)20(18,22)8-4-13-5-9-23-11-13/h5,9,11,14-15,22H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1 346.18 636934 50384945 CHEMBL2036989 BXGC0035882 Yomogin C15H16O3 ONPJVBQNWRHOKG-JHANDDDOSA-N C=C1C(=O)OC2C1CC1=C(C)C(=O)C=C[C@@]1(C2)C InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10,13H,1,6-7H2,2-3H3/t10?,13?,15-/m1/s1 (8aS)-5,8a-dimethyl-3-methylidene-3a,4,9,9a-tetrahydrobenzo[f][1]benzofuran-2,6-dione 244.11 10263856 BXGC0035883 Sanggenol C C30H36O6 YQTHMAXSLMBWGP-JKDFNBTQSA-N C/C(=C\Cc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)cc(c2C(=O)[C@@H]1O)O)/CCC=C(C)C InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-11-20-15-21(12-14-23(20)31)29-28(35)27(34)26-25(33)16-24(32)22(30(26)36-29)13-9-18(3)4/h7,9-10,12,14-16,28-29,31-33,35H,6,8,11,13H2,1-5H3/b19-10+/t28-,29+/m0/s1 (2R,3R)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 492.25 6475725 BXGC0035884 n.a C21H38O2 XXPXTLXIXAJIIH-PLQGUWCTSA-N COC(=O)C[C@@H](CC[C@@H]1[C@H](C)CC[C@H]2[C@@]1(C)CCCC2(C)C)C InChI=1S/C21H38O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h15-18H,7-14H2,1-6H3/t15-,16-,17-,18-,21+/m1/s1 322.29 BXGC0035885 Erybreadin C C25H28O4 SAXBNTXROWQAKX-CPJSRVTESA-N CC(=CCc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1ccc(c2CC=C(C)C)O)C InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-20-13-28-24-17(8-6-15(3)4)21(26)10-9-18(24)25(20)29-23(19)12-22(16)27/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1 (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 392.2 21147013 50311582 CHEMBL1086765 BXGC0035886 beta-1-C-ethyl-1-deoxymannojirimycin C8H17NO4 AFRPVDHJWCJLNM-SLBCVNJHSA-N CC[C@@H]1N[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C8H17NO4/c1-2-4-6(11)8(13)7(12)5(3-10)9-4/h4-13H,2-3H2,1H3/t4-,5+,6+,7+,8+/m0/s1 (2S,3R,4R,5R,6R)-2-ethyl-6-(hydroxymethyl)piperidine-3,4,5-triol 191.12 14446759 50214378 CHEMBL376799 BXGC0035887 D-pipecolic acid C6H11NO2 HXEACLLIILLPRG-RXMQYKEDSA-N OC(=O)[C@H]1CCCCN1 InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 (2R)-piperidin-1-ium-2-carboxylate 129.08 736316 50357228 CHEMBL1231898 BXGC0035888 n.a C24H26O7 ATOPEAUOJODWMN-OAHLLOKOSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)C[C@H](C(=C)C)O)O InChI=1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3/t15-/m1/s1 426.17 BXGC0035889 Monnieriside B C21H26O11 KHXYLDRFQHJTJU-LFHWQXBLSA-N OC/C(=C\Cc1c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)CO)/C InChI=1S/C21H26O11/c1-9(6-22)2-3-11-13(31-21-20(29)19(28)18(27)15(8-24)32-21)5-14-16(17(11)26)12(25)4-10(7-23)30-14/h2,4-5,15,18-24,26-29H,3,6-8H2,1H3/b9-2-/t15-,18-,19+,20-,21-/m1/s1 5-hydroxy-2-(hydroxymethyl)-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 454.15 70695364 CHEMBL2087922 BXGC0035890 gamma-Patchoulene C15H24 SLTLKLCDQWGISZ-UHFFFAOYSA-N CC1CCC23C1CC(C3(C)C)CCC2=C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10,12-13H,2,5-9H2,1,3-4H3 204.19 521302 BXGC0035891 ARDISINONE C C24H32O6 JLRAGNLAEWIHBK-UHFFFAOYSA-N COc1cc(O)c(c(c1)O)C(=O)CCCCCCCCCCc1c(O)cccc1O InChI=1S/C24H32O6/c1-30-17-15-22(28)24(23(29)16-17)21(27)12-9-7-5-3-2-4-6-8-11-18-19(25)13-10-14-20(18)26/h10,13-16,25-26,28-29H,2-9,11-12H2,1H3 1-(2,6-dihydroxy-4-methoxyphenyl)-11-(2,6-dihydroxyphenyl)undecan-1-one 416.22 11395926 CHEMBL456514 BXGC0035892 Nerolidyl acetate C17H28O2 PRNJXUQTUSFYLV-UHFFFAOYSA-N C=CC(OC(=O)C)(CCC=C(CCC=C(C)C)C)C InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3 3,7,11-trimethyldodeca-1,6,10-trien-3-yl acetate 264.21 98043 BXGC0035893 Capillarin C13H10O2 KUJLPCYCQICVRM-UHFFFAOYSA-N CC#CCc1cc2ccccc2c(=O)o1 InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,7H2,1H3 3-but-2-ynylisochromen-1-one 198.07 3083811 CHEMBL479330 BXGC0035894 Myricetin 3'-xyloside C20H18O12 FRXOVWDFSLBWFC-RGOKGAOMSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)O)O InChI=1S/C20H18O12/c21-7-3-8(22)13-11(4-7)31-19(17(28)16(13)27)6-1-9(23)14(25)12(2-6)32-20-18(29)15(26)10(24)5-30-20/h1-4,10,15,18,20-26,28-29H,5H2/t10-,15+,18-,20+/m1/s1 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one 450.08 100952311 BXGC0035895 Methylchinizarin C15H10O4 JXHLSZPLSSDYCF-UHFFFAOYSA-N Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O InChI=1S/C15H10O4/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6,16-17H,1H3 1,4-dihydroxy-2-methylanthracene-9,10-dione 254.06 99300 BXGC0035896 terflavin A C48H30O30 GUFQOTZNNCMJKO-XYVIXAOVSA-N OC1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c(O)c(O)c2c3c1c(=O)oc1c3c(c(=O)o2)cc(c1O)O)O)O InChI=1S/C48H30O30/c49-13-1-8(2-14(50)27(13)55)42(65)72-7-19-37(40-41(48(71)73-19)78-45(68)10-4-16(52)29(57)33(61)21(10)20-9(44(67)77-40)3-15(51)28(56)32(20)60)74-43(66)11-5-17(53)30(58)34(62)22(11)24-26-25-23-12(46(69)75-39(25)36(64)35(24)63)6-18(54)31(5 1086.08 16175788 CHEMBL504094 BXGC0035897 Trimethyl 1,2,3-propanetricarboxylate C9H14O6 IXINWTSBOAMACD-UHFFFAOYSA-N COC(=O)C(CC(=O)OC)CC(=O)OC InChI=1S/C9H14O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h6H,4-5H2,1-3H3 trimethyl propane-1,2,3-tricarboxylate 218.08 581486 BXGC0035898 n.a C15H24Br2O DKTCDYQKNAKCBB-RGCMKSIDSA-N C=C[C@](CC[C@@H]1C(=C)[C@H](Br)C[C@H](C1(C)C)Br)(O)C InChI=1S/C15H24Br2O/c1-6-15(5,18)8-7-11-10(2)12(16)9-13(17)14(11,3)4/h6,11-13,18H,1-2,7-9H2,3-5H3/t11-,12-,13-,15-/m1/s1 378.02 BXGC0035899 Proto-iso-eruboside B C57H96O30 WYWLHHWQKOHXHW-DMSSCXFISA-N OC[C@H]1O[C@@H](OC2CCC3([C@H](C2)C(O)CC2C3CCC3(C2CC2C3C(C)C(O2)(O)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H] InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-6 1260.6 24893581 BXGC0035900 Cycloartane-24-ene-1alpha,2alpha,3alpha-triol C30H50O3 DATCMCBQCCLKRF-HMSDPZTLSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)[C@@H](O)[C@H](C2(C)C)O)C)C)C InChI=1S/C30H50O3/c1-18(2)9-8-10-19(3)20-13-14-28(7)22-12-11-21-26(4,5)24(32)23(31)25(33)30(21)17-29(22,30)16-15-27(20,28)6/h9,19-25,31-33H,8,10-17H2,1-7H3/t19-,20-,21+,22+,23+,24-,25+,27-,28+,29+,30-/m1/s1 458.38 24770660 CHEMBL258445 BXGC0035901 Lipidyl Pseudopterane C C39H58O8 YVVIDKGYYJHJSZ-GJMMFDPESA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C InChI=1S/C39H58O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(40)47-37-30-25-33(46-39(30)43)35(27(4)5)32-24-29(38(42)44-6)31(45-32)23-28(26(2)3)36(37)41/h24-25,28,33,35-37,41H,2,4,7-23H2,1,3,5-6H3/t28-,33-,35+,36-,37-/m1/s1 654.41 102279560 BXGC0035902 n.a C25H30O12 OMQVUDHHTLVTKU-JDPJDOASSA-N CC(=O)OC/C=C/c1ccc(cc1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C25H30O12/c1-14(26)31-12-6-7-19-8-10-20(11-9-19)36-25-24(35-18(5)30)23(34-17(4)29)22(33-16(3)28)21(37-25)13-32-15(2)27/h6-11,21-25H,12-13H2,1-5H3/b7-6+/t21-,22-,23+,24-,25-/m1/s1 522.17 BXGC0035903 Oblonganoside A C38H58O10 XNXBBAVPDDPLJE-IUFVKNBISA-N OC[C@@H]1OC[C@@]2([C@@H](O1)CC[C@]1([C@H]2CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C(=C(CC2)C)C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C InChI=1S/C38H58O10/c1-20-9-14-38(33(44)48-32-31(43)30(42)29(41)23(17-39)46-32)16-15-36(5)22(28(38)21(20)2)7-8-25-34(3)12-11-26-35(4,19-45-27(18-40)47-26)24(34)10-13-37(25,36)6/h7,23-32,39-43H,8-19H2,1-6H3/t23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,34+,35+,3 674.4 16216517 CHEMBL2269902 BXGC0035904 Notoginsenoside R6 C48H82O19 YPUHYSBFIMWSEC-JODPPCSYSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)C[C@@H]([C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11- (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phen 962.55 101170141 BXGC0035905 n.a C30H46O4 YFBQOFTUFLWOHF-IMPBYTTESA-N O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C(=O)C1)C(=O)O)C)C InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,27-,28+,29+,30+/m0/s1 470.34 BXGC0035906 Schisantherin E C30H34O9 ZNXDFTKQSCEJGE-UHFFFAOYSA-N COc1cc2c(c(c1OC)OC)c1c(cc(c(c1OC)OC)O)CC(C(C2OC(=O)c1ccccc1)(C)O)C InChI=1S/C30H34O9/c1-16-13-18-14-20(31)24(35-4)26(37-6)22(18)23-19(15-21(34-3)25(36-5)27(23)38-7)28(30(16,2)33)39-29(32)17-11-9-8-10-12-17/h8-12,14-16,28,31,33H,13H2,1-7H3 538.22 5321177 BXGC0035907 1-Heptatriacontanol C37H76O ZGJKNMPTVDDRRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C37H76O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38/h38H,2-37H2,1H3 heptatriacontan-1-ol 536.59 537071 BXGC0035908 n.a C28H44O3 YZYZCVQQKYLXMA-MRPYZOCESA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CC=C(C2)C(=O)C)C)OC(=O)C)C)C InChI=1S/C28H44O3/c1-8-25(4)13-9-14-26(5)21(25)12-15-27(6)22-11-10-20(18(2)29)17-28(22,7)24(16-23(26)27)31-19(3)30/h10,21-24H,8-9,11-17H2,1-7H3/t21-,22-,23+,24-,25-,26-,27-,28+/m0/s1 [(1S,4aS,4bR,6S,6aR,10aS,10bR,12aS)-8-acetyl-1-ethyl-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate 428.33 14395313 BXGC0035909 n.a C15H25BrO ZCKOKDUCNVNJNN-JWAKXMNJSA-N O[C@@H]1[C@@H]2[C@@H](C2(C)C)CC[C@@]2([C@@]1(C)CC[C@H]2Br)C InChI=1S/C15H25BrO/c1-13(2)9-5-7-14(3)10(16)6-8-15(14,4)12(17)11(9)13/h9-12,17H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15-/m0/s1 (1aR,2R,2aR,5R,5aR,7aS)-5-bromo-1,1,2a,5a-tetramethyl-1a,2,3,4,5,6,7,7a-octahydrocyclopropa[f]azulen-2-ol 300.11 14434742 BXGC0035910 Guaia-6,9-diene C15H24 RCMUGHFHXFHKNW-UHFFFAOYSA-N CC(C1=CC2C(C)CCC2C(=CC1)C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3 1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene 204.19 6427475 BXGC0035911 n.a C25H38O12 TYXFVKGQQWDJKA-GRBDYMQBSA-N OC[C@H]1O[C@@H](O[C@@H]2C=C[C@@]([C@H]3[C@@]2(C)[C@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H]4[C@@]2([C@@H]([C@@H]3O)OC4=O)C)C)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H38O12/c1-8-11-21(33)37-20-17(32)18-23(2,34)6-5-10(24(18,3)19(25(11,20)4)15(30)12(8)27)36-22-16(31)14(29)13(28)9(7-26)35-22/h5-6,8-20,22,26-32,34H,7H2,1-4H3/t8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19-,20-,22+,23-,24+,25+/m1/s1 530.24 BXGC0035912 n.a C22H26N2O5 PDLXHJKOGWFHQV-FQSXBRHISA-N COC(=O)[C@@]12CC[C@@]34[C@H]5[C@@]2([C@H](CN5CC[C@@H]4O)C(=O)C3)c2c(N1)c(OC)ccc2 InChI=1S/C22H26N2O5/c1-28-15-5-3-4-12-17(15)23-21(19(27)29-2)8-7-20-10-14(25)13-11-24(9-6-16(20)26)18(20)22(12,13)21/h3-5,13,16,18,23,26H,6-11H2,1-2H3/t13-,16+,18+,20-,21-,22+/m1/s1 398.18 BXGC0035913 n.a C53H90O23 KPVMNAJHTBKZSP-XVGRSREOSA-N OC[C@H]1O[C@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@@H]3OC[C@H]([C@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O InChI=1S/C53H90O23/c1-23(2)9-8-13-52(7,76-47-43(68)39(64)37(62)29(73-47)21-70-45-41(66)34(59)26(58)20-69-45)24-10-14-51(6)33(24)25(57)17-31-50(51,5)15-11-30-49(3,4)32(12-16-53(30,31)22-56)74-48-44(40(65)36(61)28(19-55)72-48)75-46-42(67)38(63)35(60)27(18-5 1094.59 BXGC0035914 (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]Oxane-2,3,4,5-Tetrol C12H22O11 DLRVVLDZNNYCBX-RTPHMHGBSA-N OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1 (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 342.12 439193 CHEMBL66675 BXGC0035915 Tenuifoliside D C18H24O9 AMEZBGPRIRXFEL-FLYJURCFSA-N COc1cc(/C=C/C(=O)OC[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)cc(c1OC)OC InChI=1S/C18H24O9/c1-23-12-6-10(7-13(24-2)18(12)25-3)4-5-15(20)27-9-14-17(22)16(21)11(19)8-26-14/h4-7,11,14,16-17,19,21-22H,8-9H2,1-3H3/b5-4+/t11-,14+,16+,17+/m0/s1 [(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate 384.14 5321809 BXGC0035916 n.a C15H26O PXMCURAOQSNMOZ-ZTJVYCIYSA-N C/C/1=C\CC/C(=C/[C@@H]([C@@H](CC1)C(C)C)O)/C InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15-/m0/s1 (1R,2E,6E,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-ol 222.2 71608919 BXGC0035917 n.a C55H90O27 BRHFWYUQJFBANT-TWWSYHCDSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O) InChI=1S/C55H90O27/c1-20-7-10-55(73-17-20)21(2)34-30(82-55)12-25-23-6-5-22-11-29(26(59)13-54(22,4)24(23)8-9-53(25,34)3)74-50-42(69)39(66)44(33(16-58)77-50)78-52-47(46(38(65)32(15-57)76-52)80-49-41(68)36(63)28(61)19-72-49)81-51-43(70)45(37(64)31(14-56)75-5 1182.57 BXGC0035918 4-heptenoic acid C7H12O2 KFXPOIKSDYRVKS-ONEGZZNKSA-N CC/C=C/CCC(=O)O InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3,(H,8,9)/b4-3+ (E)-hept-4-enoic acid 128.08 5282711 BXGC0035919 Costunolide C15H20O2 HRYLQFBHBWLLLL-AHNJNIBGSA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC/C(=C/CC1)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 232.15 5281437 50411242 CHEMBL86416 BXGC0035920 14-trans-Cinnamoylnudicaulidine C33H45NO7 SJZWBVMZCIGKBJ-ULMBTYTCSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(C)CC[C@@H]3OC)OC(=O)/C=C/c1ccccc1 InChI=1S/C33H45NO7/c1-6-34-18-30(2)15-14-23(39-4)32-21-16-20-22(38-3)17-31(36,33(37,29(32)34)28(40-5)27(30)32)25(21)26(20)41-24(35)13-12-19-10-8-7-9-11-19/h7-13,20-23,25-29,36-37H,6,14-18H2,1-5H3/b13-12+/t20-,21-,22+,23+,25-,26+,27-,28+,29+,30+,31-,32+,33 567.32 101713175 BXGC0035921 n.a C23H34O6 AXKGKFUYPFXADG-PBVLVACNSA-N OC[C@H]1O[C@]23C[C@]1(C)[C@@H](OC(=O)C)C=C3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)OC)C InChI=1S/C23H34O6/c1-14(25)28-17-11-16-20(2)8-6-9-21(3,19(26)27-5)15(20)7-10-23(16)13-22(17,4)18(12-24)29-23/h11,15,17-18,24H,6-10,12-13H2,1-5H3/t15-,17-,18+,20+,21+,22+,23-/m0/s1 406.24 BXGC0035922 Veratroylzygadenine C36H51NO10 LQZYJVWXEFXUJG-GJNBTCBISA-N COc1cc(ccc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@H]2[C@@]([C@@H]1CC3)(O)[C@@H](O)[C@@H]([C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2C1(C)O)O)C InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20-,21-,24-,25+, 657.35 102093838 BXGC0035923 gastrodin C13H18O7 PUQSUZTXKPLAPR-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol 286.11 115067 50177403 CHEMBL274739 BXGC0035924 SALICYLALDEHYDE C7H6O2 SMQUZDBALVYZAC-RALIUCGRSA-N C(=O)([2H])c1c([2H])c([2H])c(c(c1O)[2H])[2H] InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H/i1D,2D,3D,4D,5D deuterio-(2,3,4,5-tetradeuterio-6-hydroxyphenyl)methanone 122.04 517401 BXGC0035925 n.a C21H22O6 IKDLSXKDAWUFQE-UACPFRLSSA-N COC(=O)c1cc2oc1C[C@@H](C(=C)C)C(=O)CC1=C[C@@H](C/C(=C/2)/C)OC1=O InChI=1S/C21H22O6/c1-11(2)16-10-19-17(21(24)25-4)9-15(26-19)6-12(3)5-14-7-13(8-18(16)22)20(23)27-14/h6-7,9,14,16H,1,5,8,10H2,2-4H3/b12-6+/t14-,16+/m1/s1 370.14 BXGC0035926 toosendanin C30H38O11 NAHTXVIXCMUDLF-NBMWPCEXSA-N CC(=O)O[C@H]1C(=O)[C@@H]2[C@@]34COC([C@]([C@@H]4C[C@H]([C@]2([C@@]24[C@]1(C)[C@@H](C[C@H]4O2)c1ccoc1)C)O)(C(C[C@@H]3O)OC(=O)C)C)O InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20?,21+,23-,24-,25?,26+,27+,28+,29+,3 574.24 45358155 BXGC0035927 Oleracein C C30H35NO16 FDKIQKZQSBQELL-DBIVONCISA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)N2[C@@H](Cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H35NO16/c32-10-19-22(36)24(38)26(40)29(46-19)44-14-4-1-12(2-5-14)3-6-21(35)31-15-9-18(17(34)8-13(15)7-16(31)28(42)43)45-30-27(41)25(39)23(37)20(11-33)47-30/h1-6,8-9,16,19-20,22-27,29-30,32-34,36-41H,7,10-11H2,(H,42,43)/b6-3+/t16-,19+,20+,22+,2 (2S)-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid 665.2 21574474 CHEMBL3741758 BXGC0035928 formosanin C C51H82O20 OZIHYFWYFUSXIS-UHFFFAOYSA-N OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h 1014.54 328441 CHEMBL2004307 BXGC0035929 Ginsenoside Rd C48H82O18 IRBVCFDYIGGFFY-ADSMOORZSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CCC2C3C[C@H](O)[C@@H]3[C@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(C=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O18/c1-21(2)15-22(3)17-48(8,66-43-40(60)37(57)34(54)28(19-50)62-43)24-11-13-47(7)23-9-10-30-45(4,5)31(12-14-46(30,6)25(23)16-26(52)32(24)47)64-44-41(38(58)35(55)29(20-51)63-44)65-42-39(59)36(56)33(53)27(18-49)61-42/h15,22-44,49-60H,9-14,16- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(10R,12S,13S,14R,17S)-17-[(2S)-4,6-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclop 946.55 3036963 BXGC0035930 n.a C25H30O8 GRHNKVUUWRVFMM-RRMDADRESA-N COc1cc2[C@H](OC(=O)C)[C@@H](C)[C@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13+,21-/m1/s1 458.19 BXGC0035931 18Z-pentacosenoic acid C25H48O2 QCAVRTSKUQMCEY-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)O InChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h7-8H,2-6,9-24H2,1H3,(H,26,27)/b8-7- (Z)-pentacos-18-enoic acid 380.37 5312569 BXGC0035932 n.a C15H20O3 GDAPCCXIJOBGFV-NUITUPCLSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@@H]2CC/C(=C/[C@@H](C1)O)/C InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6+,10-8+/t12-,13-,14-/m0/s1 248.14 BXGC0035933 Dictamnoside K C21H38O10 WYZMMUAUJZZQCB-YOFBCRRISA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3(C2[C@@](C)(O)CC[C@@H]3O)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17?,18+,20+,21+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2R,4aS,5S,8S)-5,8-dihydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 450.25 10411473 BXGC0035934 rosamultin C36H58O10 MLKQAGPAYHTNQQ-BRDPIYJESA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(C)C)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 650.4 21122581 CHEMBL501885 BXGC0035935 microcosamine A C16H27NO LSCWHIBYDGDOLC-CCORAGHZSA-N CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@@H](N1)C)O InChI=1S/C16H27NO/c1-3-4-5-6-7-8-9-10-11-15-12-13-16(18)14(2)17-15/h6-11,14-18H,3-5,12-13H2,1-2H3/b7-6+,9-8+,11-10+/t14-,15+,16+/m0/s1 249.21 25140000 CHEMBL2334871 BXGC0035936 1,7-diphenyl-4-hepten-3-one C19H20O UDNMYDZHPMNIEQ-UHFFFAOYSA-N O=C(CCc1ccccc1)C=CCCc1ccccc1 InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2 1,7-diphenylhept-4-en-3-one 264.15 641643 BXGC0035937 sibiricose A5 C22H30O14 ZPEADZHVGOCGKH-QIWADDKASA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+/m1/s1 [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 518.16 102004867 BXGC0035938 Ephedroxane C11H13NO2 MNYARIILPGRTQL-UHFFFAOYSA-N CC1N(C)C(=O)OC1c1ccccc1 InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3 3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one 191.09 237192 CHEMBL2136518 BXGC0035939 n.a C27H30O14 UUDKPWBINGHXLV-IMSLJOEUSA-N COc1cc2oc(cc(=O)c2c(c1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)c1ccc(cc1)O InChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)27(38-10)40-17-9-37-26(23(34)20(17)31)41-25-16(36-2)8-15-18(21(25)32)13(29)7-14(39-15)11-3-5-12(28)6-4-11/h3-8,10,17,19-20,22-24,26-28,30-35H,9H2,1-2H3/t10-,17+,19-,20-,22+,23+,24+,26-,27+/m0/s1 578.16 BXGC0035940 Asiaticoside E C42H68O15 QRECZCMVJKJLJW-JNGPRRAUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O15/c1-19-9-12-42(37(53)57-36-33(51)31(49)29(47)24(56-36)17-54-35-32(50)30(48)28(46)23(16-43)55-35)14-13-40(5)21(27(42)20(19)2)7-8-26-38(3)15-22(45)34(52)39(4,18-44)25(38)10-11-41(26,40)6/h7,19-20,22-36,43-52H,8-18H2,1-6H3/t19-,20+,22-,23-, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,1 812.46 102212085 BXGC0035941 n.a C26H28O14 NMVFWKLBYUMROT-GJKPXIFESA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C26H28O14/c1-9-18(30)21(33)23(35)26(37-9)39-16-7-15-17(12(28)6-14(38-15)10-2-4-11(27)5-3-10)20(32)24(16)40-25-22(34)19(31)13(29)8-36-25/h2-7,9,13,18-19,21-23,25-27,29-35H,8H2,1H3/t9-,13+,18-,19-,21+,22+,23+,25-,26-/m0/s1 564.15 BXGC0035942 6-Aldehydoisoophiopogonanone A C19H16O7 BXBGUZJWTCKDJY-LLVKDONJSA-N O=Cc1c(O)c2C(=O)[C@@H](COc2c(c1O)C)Cc1ccc2c(c1)OCO2 InChI=1S/C19H16O7/c1-9-16(21)12(6-20)18(23)15-17(22)11(7-24-19(9)15)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-6,11,21,23H,4,7-8H2,1H3/t11-/m1/s1 (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-4-oxo-2,3-dihydrochromene-6-carbaldehyde 356.09 71584762 BXGC0035943 Dictamnine C12H9NO2 WIONIXOBNMDJFJ-UHFFFAOYSA-N COc1c2ccccc2nc2c1cco2 InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3 4-methoxyfuro[2,3-b]quinoline 199.06 68085 CHEMBL22533 BXGC0035944 dihydrosantamarin C15H22O3 DGIMMEWTLSCNGO-XBDPKTDKSA-N CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@@H]([C@@H]1CC2)C)C)O InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,9-13,16H,5-7H2,1-3H3/t9-,10+,11-,12-,13+,15+/m1/s1 (3R,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 250.16 13895713 BXGC0035945 n.a C30H50O KHZDIXMPQGZNSK-KWGWMANWSA-N CC(=C)[C@@H]1CC[C@]2([C@@]1(C)[C@@H]1CC[C@H]3[C@@]([C@@H]1CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)16-12-21-22(30(20,27)8)9-10-24-28(21,6)17-13-23-26(3,4)25(31)14-18-29(23,24)7/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 426.39 BXGC0035946 n.a C30H44O7 BYZQVAOKDQTHHP-WPIBRTMBSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19+,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1 516.31 BXGC0035947 Cryptophycin 28 C34H41ClN2O7 YMZVKVLSUBCSND-DWEOSBBHSA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@@H](C/C=C/c2ccccc2)OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C InChI=1S/C34H41ClN2O7/c1-22(2)18-30-34(41)43-26(13-8-12-24-10-6-5-7-11-24)14-9-15-31(38)37-28(32(39)36-21-23(3)33(40)44-30)20-25-16-17-29(42-4)27(35)19-25/h5-12,15-17,19,22-23,26,28,30H,13-14,18,20-21H2,1-4H3,(H,36,39)(H,37,38)/b12-8+,15-9+/t23-,26-,28-,3 624.26 10508182 CHEMBL266856 BXGC0035948 n.a C15H26O3 UMXJEXAFNWMBJX-KYLSFTOHSA-N OCC1=C[C@@H](C)[C@H]2[C@@H]([C@H]([C@H]1CO)O)CC(C2)(C)C InChI=1S/C15H26O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,9,11-14,16-18H,5-8H2,1-3H3/t9-,11+,12+,13+,14-/m1/s1 254.19 BXGC0035949 n.a C30H48O2 RYHMCEZDZZBPAQ-ISZJTHHZSA-N O=CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1 440.37 76332076 CHEMBL3109392 BXGC0035950 Scutebarbatine G C30H41NO9 JUNGKWZIXVUJQM-IMGNHUDISA-N CCO[C@@H]1OC2C(C1)O[C@@H](C2)[C@]1(C)[C@H]2CCC[C@@]3(C2(COC(=O)C)[C@H](C[C@]1(C)O)OC(=O)c1cccnc1)OC3 InChI=1S/C30H41NO9/c1-5-35-25-13-21-20(39-25)12-23(38-21)28(4)22-9-6-10-29(16-37-29)30(22,17-36-18(2)32)24(14-27(28,3)34)40-26(33)19-8-7-11-31-15-19/h7-8,11,15,20-25,34H,5-6,9-10,12-14,16-17H2,1-4H3/t20?,21?,22-,23+,24+,25-,27+,28+,29-,30?/m1/s1 [(1S,3S,4S,4aR,8S)-8a-(acetyloxymethyl)-4-[(2S,5R)-5-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-3-hydroxy-3,4-dimethylspiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate 559.28 102322790 BXGC0035951 Dihydromelilotoside C15H20O8 FXEOLMWSBWXMSF-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2ccccc2CCC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-4,10,12-16,19-21H,5-7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1 3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid 328.12 5316728 50310449 CHEMBL1087938 BXGC0035952 n.a C19H28O3 OWGDNJFJSVLTKK-HRZZQHDVSA-N O[C@@H]1C[C@@H]2[C@](C1)(C)CC(=O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2 InChI=1S/C19H28O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11,13-15,17,21H,3-10H2,1-2H3/t11-,13+,14-,15-,17+,18-,19-/m0/s1 (5S,8S,9S,10S,13S,14S,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione 304.2 99574177 BXGC0035953 Myricanol C21H26O5 SBGBAZQAEOWGFT-HNNXBMFYSA-N COc1c2cc(c(c1OC)O)CCCC[C@@H](CCc1cc2c(O)cc1)O InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m0/s1 358.18 11783303 CHEMBL1669197 BXGC0035954 n.a C23H22O6 SEGCUVJLNASWOR-INIZCTEOSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c2c1C[C@H](O2)C(=C)C)O)C InChI=1S/C23H22O6/c1-10(2)5-6-12-14(24)8-18-20(21(12)26)22(27)19-13-7-16(11(3)4)29-23(13)15(25)9-17(19)28-18/h5,8-9,16,24-26H,3,6-7H2,1-2,4H3/t16-/m0/s1 394.14 BXGC0035955 NSC622266 C15H25BrO HWSCKALJGRRFMK-JURCDPSOSA-N C=C[C@@]1(C)CC[C@@H]2[C@](O1)(C)CC[C@@H](C2(C)C)Br InChI=1S/C15H25BrO/c1-6-14(4)9-7-11-13(2,3)12(16)8-10-15(11,5)17-14/h6,11-12H,1,7-10H2,2-5H3/t11-,12-,14-,15-/m0/s1 (2R,4aS,6S,8aS)-6-bromo-2-ethenyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydrochromene 300.11 11771060 BXGC0035956 Tectorigenin C16H12O6 OBBCRPUNCUPUOS-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one 300.06 5281811 50241222 CHEMBL242740 BXGC0035957 Fruticoside G C36H58O6S AUQOSBIEPMUBCQ-TVZJVHHSSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)C(=O)S InChI=1S/C36H58O6S/c1-8-22(19(2)3)9-10-24(33(40)43)27-14-13-26-23-11-12-25-20(4)29(42-34-32(39)31(38)30(37)21(5)41-34)16-18-35(25,6)28(23)15-17-36(26,27)7/h8,11,19-21,24-32,34,37-39H,9-10,12-18H2,1-7H3,(H,40,43)/b22-8-/t20-,21-,24+,25-,26-,27+,28-,29-,30- (Z,2R)-5-propan-2-yl-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enethioic S-acid 618.4 54587064 CHEMBL1782596 BXGC0035958 Gulonic acid C6H12O7 RGHNJXZEOKUKBD-STGXQOJASA-N OC[C@H]([C@@H]([C@@H]([C@@H](C(=O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5+/m1/s1 (2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid 196.06 3246058 BXGC0035959 escin IVc C55H86O24 OBXUDMQHAYRBBM-IVKVKCDBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)/C(=C/C)/C)O)COC(=O)C)O)C)C)[C@@H]([C@H]([ InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)50(4,5)17-26-25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(60)55(26,44)22-72-24(3)59)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(6 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hyd 1130.55 6476034 CHEMBL502797 BXGC0035960 16-Methoxystrychnine C22H24N2O3 JASVNTDJKFETNC-IYGIIMLPSA-N COC1C2C3=CCOC4C2[C@H]2[C@@]5(C1N(C3)CC5)c1ccccc1N2C(=O)C4 InChI=1S/C22H24N2O3/c1-26-19-17-12-6-9-27-15-10-16(25)24-14-5-3-2-4-13(14)22(20(24)18(15)17)7-8-23(11-12)21(19)22/h2-6,15,17-21H,7-11H2,1H3/t15?,17?,18?,19?,20-,21?,22-/m0/s1 (8aS,13aS)-5-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 364.18 5319491 BXGC0035961 Berkeleyone C C26H34O7 HBZLILHFZMWEGE-QFRJCEMRSA-N COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@](C1=C)(C)C[C@@H]1[C@]2(C)CC=C([C@@]1(C)CCC(=O)O)C(=C)C InChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,17,32H,1,3,10-13H2,2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1 458.23 57401571 50355792 CHEMBL1911630 BXGC0035962 Notopterol C21H22O5 BKIACVAZUKISOR-MKMNVTDBSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CC(C=C(C)C)O InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+ 4-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one 354.15 5320227 50375219 CHEMBL258939 BXGC0035963 Phytyl acetate C22H42O2 JIGCTXHIECXYRJ-LTGZKZEYSA-N CC(CCC/C(=C/COC(=O)C)/C)CCCC(CCCC(C)C)C InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+ [(E)-3,7,11,15-tetramethylhexadec-2-enyl] acetate 338.32 6428538 CHEMBL593049 BXGC0035964 n.a C24H34O9 DZCYDWDYBJALJJ-VYHYDVMLSA-N CC=C(C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@H]2[C@H](OC(=O)C(C)C)[C@](C[C@@H]2O[C@@]1(O)[C@@H](C)C2)(C)O)C InChI=1S/C24H34O9/c1-8-12(4)21(26)31-18-16-14(6)22(27)30-17(16)19(32-20(25)11(2)3)23(7,28)10-15-9-13(5)24(18,29)33-15/h8,11,13,15-19,28-29H,6,9-10H2,1-5,7H3/t13-,15+,16+,17+,18-,19-,23+,24-/m0/s1 466.22 123441477 BXGC0035965 Bauhinoxepin D C16H16O4 PVXKOHCENWLCCX-UHFFFAOYSA-N COc1c2Oc3cccc(c3CCc2cc(c1C)O)O InChI=1S/C16H16O4/c1-9-13(18)8-10-6-7-11-12(17)4-3-5-14(11)20-16(10)15(9)19-2/h3-5,8,17-18H,6-7H2,1-2H3 1-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-3,7-diol 272.1 16680044 CHEMBL227813 BXGC0035966 n.a C42H68O17S DZVSPONQDHAPDF-RTQWZQBFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)OS(=O)(=O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O17S/c1-37(2)13-15-42(36(51)58-35-33(50)31(48)29(46)24(57-35)19-55-34-32(49)30(47)28(45)23(18-43)56-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(59-60(52,53)54)39(4,20-44)25(38)9-12-41(26,40)6/h7,22-35,43-50H,8-20H2,1-6H3,(H,52,53,54)/ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-te 876.42 24897390 CHEMBL505247 BXGC0035967 n.a C17H20O5 GDLSTIJVZWVVPB-DOTOQJQBSA-N CCO[C@H](c1c(OC)ccc2c1oc(=O)cc2)[C@H](C(=C)C)O InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3/t15-,17+/m0/s1 304.13 92154814 CHEMBL3426667 BXGC0035968 n.a C21H24N2O3 RLUORQGMBKDXPO-FEKRXMNSSA-N COC(=O)[C@@]12[C@@H]3C[C@]4([C@@H]2O)[C@H]([C@H]2N3CC(=CC)[C@@H]1C2)Nc1c4cccc1 InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/t13-,15-,16-,17-,18-,20+,21+/m0/s1 352.18 BXGC0035969 n.a C21H20O13 JRIFEBBZCKIHQR-FVMBKZPDSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O13/c22-5-8-10(24)13(27)17(31)21(32-8)34-20-12(26)9-11(25)14(28)15(29)16(30)19(9)33-18(20)6-1-3-7(23)4-2-6/h1-4,8,10,13,17,21-25,27-31H,5H2/t8-,10-,13+,17-,21+/m1/s1 480.09 BXGC0035970 Desacylescin II C49H78O22 DBKRRTGVEKOFLP-IBAYEAFPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@@H](O[C@@H]2C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)O)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H78O22/c1-20(53)66-39-38(62)44(2,3)14-22-21-8-9-26-45(4)12-11-28(46(5,18-51)25(45)10-13-47(26,6)48(21,7)15-27(55)49(22,39)19-52)68-43-36(70-41-32(59)29(56)23(54)17-65-41)34(61)35(37(71-43)40(63)64)69-42-33(60)31(58)30(57)24(16-50)67-42/h8,22-3 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tri 1018.5 100978488 BXGC0035971 Gypenoside LXXV C42H72O13 YIYRCZFIJNGYOG-QINBLQPGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28- (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]met 784.5 86289140 BXGC0035972 (20S,23S,24R)-3beta-(2-O-beta-D-Glucopyranosyl-beta-D-xylopyranosyloxy)-20,25-epoxydammarane-12beta,23,24-triol C41H70O14 YIIUTESUUDVXCN-CCYMNORKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](C(O2)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(50)37(3,4)55-41)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25+,26 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,4S,5R)-4,5-dihydroxy-2,6,6-trimethyloxan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy 786.48 21579926 BXGC0035973 n.a C7H14S3 IBBCARUEUHCYHK-KNIZRNDPSA-N C/C=C/SS[C@H](SC)CC InChI=1S/C7H14S3/c1-4-6-9-10-7(5-2)8-3/h4,6-7H,5H2,1-3H3/b6-4+/t7-/m0/s1 194.03 BXGC0035974 Anabasine C10H14N2 MTXSIJUGVMTTMU-UHFFFAOYSA-O C1CCC(NC1)C1=C[NH+]=CC=C1 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1 3-piperidin-1-ium-2-ylpyridine 163.12 4988232 BXGC0035975 1-phenylpropene C9H10 QROGIFZRVHSFLM-QHHAFSJGSA-N C/C=C/c1ccccc1 InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+ [(E)-prop-1-enyl]benzene 118.08 252325 CHEMBL506013 BXGC0035976 Trans-Phytol C20H40O BOTWFXYSPFMFNR-PYDDKJGSSA-N OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol 296.31 5280435 50041288 CHEMBL1644111 BXGC0035977 Ginsenoyne D C17H26O2 WDZQEROINMBCOK-LRUHZDSUSA-N CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(CC)O InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15?,16-,17+/m0/s1 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol 262.19 11311562 BXGC0035978 Uvaol 3-acetate C32H52O3 ZJZOEESFCPKISH-IBVIPCGLSA-N OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)C)C InChI=1S/C32H52O3/c1-20-11-16-32(19-33)18-17-30(7)23(27(32)21(20)2)9-10-25-29(6)14-13-26(35-22(3)34)28(4,5)24(29)12-15-31(25,30)8/h9,20-21,24-27,33H,10-19H2,1-8H3/t20-,21+,24+,25-,26+,27+,29+,30-,31-,32-/m1/s1 [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate 484.39 101027370 CHEMBL4092064 BXGC0035979 Polygalolide A C19H18O7 CQSNWXGNQFOKPO-IJPSDTQASA-N COc1cc(ccc1O)/C=C\1/C(=O)[C@H]2C[C@@]34[C@@]([C@H]1OCC3)(O2)COC4=O InChI=1S/C19H18O7/c1-23-13-7-10(2-3-12(13)20)6-11-15(21)14-8-18-4-5-24-16(11)19(18,26-14)9-25-17(18)22/h2-3,6-7,14,16,20H,4-5,8-9H2,1H3/b11-6-/t14-,16+,18+,19-/m1/s1 358.11 10861259 BXGC0035980 Isofuranodiene C15H20O VMDXHYHOJPKFEK-RZWYOFBOSA-N C/C/1=C\Cc2c(C/C(=C\CC1)/C)occ2C InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6- (5E,9Z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan 216.15 9601230 BXGC0035981 Protoeruboside B C57H96O30 LJBJOWJLPUWOCJ-YRPCVOJFSA-N OC[C@H]1O[C@@H](OC2CCCC3(C2(C)C(O)CC2C3CCC3C2CC2C3C(C(O2)(O)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O) InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)27(14-58)78-50)9-11-57(76)21(2)34-22-7-8-25-24(23(22)12-26(34)87-57)13-32(63)56(4)33(6-5-10-55(25,56)3)83-51-46(75)42(71)47(31(18-62)82-51)84-54-49(86-53-45(74)41(70)37(66)29(16-60)80-53)48(38(67)30(17-6 1260.6 11968860 BXGC0035982 n.a C10H18O VGPLDSHNPDDKNO-VHSXEESVSA-N CC(=C)[C@H]1CCC[C@@](C1)(C)O InChI=1S/C10H18O/c1-8(2)9-5-4-6-10(3,11)7-9/h9,11H,1,4-7H2,2-3H3/t9-,10+/m0/s1 154.14 BXGC0035983 cornusiin A C68H50O44 CGTQPVKZNROYFH-XSPVUIILSA-N O=C[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C=O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C68H50O44/c69-12-37(107-61(96)16-1-24(71)43(83)25(72)2-16)59(111-62(97)17-3-26(73)44(84)27(74)4-17)57-35(82)15-105-65(100)22-11-36(50(90)54(94)42(22)41-21(67(102)109-57)9-32(79)48(88)53(41)93)106-56-23(10-33(80)49(89)55(56)95)68(103)108-38(13-70) 1570.17 44575175 CHEMBL2304261 BXGC0035984 Vinaginsenoside R4 C48H82O19 UOJAEODBOCLNBU-GYMUUCMZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)[C@@H](O)C[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)63-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(44(3,4)40(45)24(53)17-47(28,46)7)65-43-39(36(59)33(56)27(20-51)64-43)66-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecah 962.55 15940177 CHEMBL3357163 BXGC0035985 Olean-12-ene-3beta,16beta,22alpha-triol C30H50O3 XKEJRQUGEGABDW-XRWCDFGBSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]([C@@]1([C@H]2CC(C)(C)C[C@@H]1O)C)O)C)C InChI=1S/C30H50O3/c1-25(2)15-19-18-9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,6)29(18,7)17-24(33)30(19,8)23(32)16-25/h9,19-24,31-33H,10-17H2,1-8H3/t19-,20-,21+,22-,23-,24-,27-,28+,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8S,8aR,9S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol 458.38 101686481 BXGC0035986 (20S)-20,25-Dihydroxy-3,4-seco-5alpha-dammara-4(28),23-dien-3-oic acid C30H50O4 IEKMEVXMHYPYPV-DJEZTIHDSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@](C/C=C/C(O)(C)C)(O)C)C)C(=C)C InChI=1S/C30H50O4/c1-20(2)21-12-19-29(7)24(27(21,5)17-14-25(31)32)11-10-22-23(13-18-28(22,29)6)30(8,34)16-9-15-26(3,4)33/h9,15,21-24,33-34H,1,10-14,16-19H2,2-8H3,(H,31,32)/b15-9+/t21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 474.37 44575598 CHEMBL477754 BXGC0035987 n.a C15H20O4 DAIIXEWQEXVGNA-RNQZZBDRSA-N C/C/1=C/CC[C@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2 InChI=1S/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12-11(10(16)7-8)9(2)14(17)18-12/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5-/t10-,11+,12-,13+,15-/m0/s1 264.14 BXGC0035988 3-Methyl-3-penten-2-one C6H10O ZAMCMCQRTZKGDX-SNAWJCMRSA-N C/C=C(/C(=O)C)\C InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3/b5-4+ (E)-3-methylpent-3-en-2-one 98.07 5364579 CHEMBL3184903 BXGC0035989 Pulvic dilactone C18H10O4 KQTXUHHOWJUFOZ-UHFFFAOYSA-N O=C1OC2=C(C(=O)OC2=C1c1ccccc1)c1ccccc1 InChI=1S/C18H10O4/c19-17-13(11-7-3-1-4-8-11)15-16(22-17)14(18(20)21-15)12-9-5-2-6-10-12/h1-10H 3,6-diphenylfuro[3,2-b]furan-2,5-dione 290.06 72617 CHEMBL2272213 BXGC0035990 n.a C30H52O YABASAWVVRQMEU-XZVQXXDYSA-N CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13C2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24?,25+,27-,28+,29-,30+/m1/s1 428.4 16061351 BXGC0035991 5-Deoxyrhamnocitrin C16H12O5 UAESYLAPUNIHOF-UHFFFAOYSA-N COc1ccc2c(c1)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C16H12O5/c1-20-11-6-7-12-13(8-11)21-16(15(19)14(12)18)9-2-4-10(17)5-3-9/h2-8,17,19H,1H3 3-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 284.07 5319452 CHEMBL3609294 BXGC0035992 Furanether A C15H20O2 ZWRLWJAFBLTMSQ-OCCSQVGLSA-N CC1=C2CC(C[C@H]2[C@@H](c2c(C1)coc2)O)(C)C InChI=1S/C15H20O2/c1-9-4-10-7-17-8-13(10)14(16)12-6-15(2,3)5-11(9)12/h7-8,12,14,16H,4-6H2,1-3H3/t12-,14+/m1/s1 (8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-ol 232.15 10466485 BXGC0035993 n.a C29H50O4 XSELOQGXDYVVCH-CYDJTLQWSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CC[C@]2(O1)C(=O)C(=C(C(=O)[C@]2(C)O)C)C InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29+/m1/s1 462.37 118721519 50041412 CHEMBL3356398 BXGC0035994 5-methyltetrahydrofolate C20H25N7O6 ZNOVTXRBGFNYRX-ABLWVSNPSA-N OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(O)nc(=N)[nH]2 InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m0/s1 (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 459.19 135415868 DB04789 CHEMBL1221561 BXGC0035995 17,24-Epoxy-20alpha,25-dihydroxy-21-norbaccharan-3-one C29H48O4 NNNRTJSRGAXLIH-MTSNUVQISA-N O=C1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]1([C@@H]2O[C@@H](CC1)C(O)(C)C)O)C)C InChI=1S/C29H48O4/c1-24(2)19-10-14-28(7)20(26(19,5)13-11-21(24)30)9-8-18-23-29(32,17-16-27(18,28)6)15-12-22(33-23)25(3,4)31/h18-20,22-23,31-32H,8-17H2,1-7H3/t18-,19-,20-,22+,23-,26+,27-,28-,29-/m1/s1 460.36 50901039 50335579 CHEMBL1651032 BXGC0035996 Rhododendroketoside C21H30O11 OJCCBZNOKPTSRB-MXAGVKDCSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@H](CCc2ccc(cc2)O)C)[C@@H](C(=O)[C@@H]1O)O InChI=1S/C21H30O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-15,17-20,22-24,26-28H,2-3,8-10H2,1H3/t11-,14+,15+,17+,18-,19+,20+,21+/m0/s1 (2R,3R,5S,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,5-dihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-4-one 458.18 11037838 BXGC0035997 Berberastine C20H18NO5 VFCGRXCCUHLLIP-UHFFFAOYSA-N COc1c(OC)ccc2c1c[n+]1CC(O)c3c(c1c2)cc1c(c3)OCO1 InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1 352.12 442180 BXGC0035998 n.a C22H22O8 HQOQGXKMDHLZRB-AKOOGVAKSA-N OC[C@H](OC(=O)/C=C/c1ccc(cc1)O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C22H22O8/c1-28-20-12-16(4-9-19(20)25)6-10-21(26)29-14-18(13-23)30-22(27)11-5-15-2-7-17(24)8-3-15/h2-12,18,23-25H,13-14H2,1H3/b10-6+,11-5+/t18-/m0/s1 414.13 BXGC0035999 Ervadivaricatine A C44H56N4O5 ABJYICNGIWOJHA-CPJRDHPNSA-N COC(=O)CC1C2CC1N1C(C2CC)Cc2c(CC1)c1c([nH]2)cc(c(c1)OC)C1CC2[C@H](CC)CN(C(C2C(=O)OC)Cc2c1[nH]c1c2cccc1)C InChI=1S/C44H56N4O5/c1-7-23-22-47(3)39-18-33-25-11-9-10-12-34(25)46-43(33)32(15-27(23)42(39)44(50)53-6)31-16-35-29(19-40(31)51-4)26-13-14-48-37-17-28(30(37)20-41(49)52-5)24(8-2)38(48)21-36(26)45-35/h9-12,16,19,23-24,27-28,30,32,37-39,42,45-46H,7-8,13-15,1 720.43 5317192 BXGC0036000 n.a C17H30O2 PFODYVTXEFDXQP-QXRKNUMISA-N C=CCCCCC[C@H]([C@H](C/C=C\C/C=C\CC)O)O InChI=1S/C17H30O2/c1-3-5-7-9-11-13-15-17(19)16(18)14-12-10-8-6-4-2/h4-5,7,11,13,16-19H,2-3,6,8-10,12,14-15H2,1H3/b7-5-,13-11-/t16-,17+/m1/s1 266.22 BXGC0036001 Genistin 6''-O-acetate C23H22O11 DXWGBJJLEDQBKS-YFNQFTQVSA-N CC(=O)OCC1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8,17,20-23,25-26,28-30H,9H2,1H3/t17?,20-,21+,22?,23-/m1/s1 [(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate 474.12 44257274 BXGC0036002 Isomoreollin B C34H40O8 PSPHEZYRWQNMDW-VQWOAMBZSA-N COC1[C@@H]2C[C@@H]3[C@]4(C1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=CC(O4)(C)C)[C@@](C2=O)(C/C=C(/C=O)\C)OC3(C)C InChI=1S/C34H40O8/c1-17(2)9-10-20-27-19(12-13-31(4,5)40-27)25(36)23-26(37)24-29(39-8)21-15-22-32(6,7)42-33(30(21)38,14-11-18(3)16-35)34(22,24)41-28(20)23/h9,11-13,16,21-22,24,29,36H,10,14-15H2,1-8H3/b18-11+/t21-,22-,24?,29?,33-,34-/m0/s1 576.27 101690779 BXGC0036003 Stigmast-5-en-3-ol, oleate C47H82O2 YVDXIVLWTCSVDW-ZYISOHIXSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h16-17,27,36-38,40-44H,8-15,18-26,28-35H2,1-7H3/b17-16-/t37-,38-,40?,41+,42-,43+,44+,4 [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate 678.63 20831071 BXGC0036004 Methylcimicifugoside C38H56O11 VRTVTAZDTQOYIV-JAKFOTBQSA-N CO[C@@H]1O[C@]2([C@H]3[C@]1(C)O3)O[C@H]1C[C@@]3([C@]([C@H]1[C@@H](C2)C)(C)[C@H](OC(=O)C)C[C@@]12C3=CCC3[C@]2(C1)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C38H56O11/c1-18-13-38(30-35(7,48-30)31(43-8)49-38)47-21-14-33(5)23-10-9-22-32(3,4)24(46-29-28(42)27(41)20(40)16-44-29)11-12-36(22)17-37(23,36)15-25(45-19(2)39)34(33,6)26(18)21/h10,18,20-22,24-31,40-42H,9,11-17H2,1-8H3/t18-,20-,21+,22?,24+,25-,26+ 688.38 10818396 BXGC0036005 Cyclolaudenol C31H52O IXHACUTUTOCSJE-CUIMAKJMSA-N CC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 440.4 5460418 BXGC0036006 5-hydroxyaloin A C21H22O10 LJCDCYLYUCZUGL-UQBALUMJSA-N OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1O InChI=1S/C21H22O10/c22-5-7-3-8-13(11(26)4-7)18(28)16-10(25)2-1-9(24)15(16)14(8)21-20(30)19(29)17(27)12(6-23)31-21/h1-4,12,14,17,19-27,29-30H,5-6H2/t12-,14-,17-,19+,20-,21+/m1/s1 (10R)-1,5,8-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 434.12 11972367 BXGC0036007 5-Hydroxysophoranone C30H36O5 ABQFAJSGVWQVGF-MHZLTWQESA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C InChI=1S/C30H36O5/c1-17(2)7-10-20-13-22(14-21(29(20)34)11-8-18(3)4)27-16-26(33)28-25(32)15-24(31)23(30(28)35-27)12-9-19(5)6/h7-9,13-15,27,31-32,34H,10-12,16H2,1-6H3/t27-/m0/s1 476.26 124355984 BXGC0036008 Pseudopurpurin C15H8O7 OOKBSCGBRWBGFL-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2O)O)C(=O)O InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22) 1,3,4-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid 300.03 442765 BXGC0036009 Leptinidine 3-glucoside C33H53NO7 VDROFUIYSUCGEX-BOPCURMLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](C[C@@H]3O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H53NO7/c1-16-11-24(36)27-17(2)26-23(34(27)14-16)13-22-20-6-5-18-12-19(7-9-32(18,3)21(20)8-10-33(22,26)4)40-31-30(39)29(38)28(37)25(15-35)41-31/h5,16-17,19-31,35-39H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28+,29-,30+,31+,32-, 575.38 100914232 BXGC0036010 n.a C22H21NO5 LVWAKZBZWYHYCJ-JOCHJYFZSA-N CO[C@@H]1c2c(ccc(c2OC)OC)c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C22H21NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3/t22-/m1/s1 (13R)-1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 379.14 BXGC0036011 n.a C21H32 UBBKTKSNNRMAPA-GPGPQOAVSA-N C/C(=C\CC[C@@H](c1ccc(cc1)C)C)/CCC(=C)C(C)C InChI=1S/C21H32/c1-16(2)19(5)13-10-17(3)8-7-9-20(6)21-14-11-18(4)12-15-21/h8,11-12,14-16,20H,5,7,9-10,13H2,1-4,6H3/b17-8+/t20-/m0/s1 284.25 BXGC0036012 3beta-Hydroxysandaracopimaric acid C20H30O3 ZPZXDIXYWKXDHN-AEVHBADWSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CC[C@@H]([C@@]1(C)C(=O)O)O InChI=1S/C20H30O3/c1-5-18(2)10-8-14-13(12-18)6-7-15-19(14,3)11-9-16(21)20(15,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15+,16-,18-,19+,20-/m0/s1 (1S,2S,4aR,4bS,7R,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 318.22 101200911 BXGC0036013 n.a C20H30O LXQMOLROOVWXIK-UYAOXDASSA-N CC(c1ccc2c(c1)CC[C@H]1[C@@](O2)(C)CCCC1(C)C)C InChI=1S/C20H30O/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(18,5)21-17/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-/m1/s1 286.23 BXGC0036014 Muricatin B C28H52O11 SPCJYUVYCUKUIH-UVWABQKZSA-N CCCCC[C@@H](CCCCCCCCCC(=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C28H52O11/c1-4-5-11-14-19(29)15-12-9-7-6-8-10-13-16-20(30)38-27-25(35)23(33)26(18(3)37-27)39-28-24(34)22(32)21(31)17(2)36-28/h17-19,21-29,31-35H,4-16H2,1-3H3/t17-,18-,19-,21-,22+,23-,24+,25+,26-,27-,28-/m0/s1 [(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (11S)-11-hydroxyhexadecanoate 564.35 6325713 BXGC0036015 n.a C20H22O6 FAJUNBRFOLDTLS-FHWLQOOXSA-N CC(=CCc1cc(cc(c1O)O)[C@@H]1CC(=O)[C@H]2[C@@H](O1)C=C(C=C2O)O)C InChI=1S/C20H22O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-8,17-19,21-22,24-25H,4,9H2,1-2H3/t17-,18-,19-/m0/s1 358.14 BXGC0036016 Methylcurcumin C22H22O6 MXGYVBOZRLQICP-VUSYVUDMSA-N COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(c(c2)OC)O)\O)ccc1OC InChI=1S/C22H22O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)14-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h4-14,23,25H,1-3H3/b8-4+,9-5+,17-14- 382.14 CHEMBL494826 BXGC0036017 Arillanin C C23H32O15 DJBWDHVUJCXYBH-IBVGEFGBSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)27)3-4-15(26)35-8-14-17(28)19(30)20(31)22(36-14)38-23(9-25)21(32)18(29)13(7-24)37-23/h3-6,13-14,17-22,24-25,27-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 548.17 6326016 BXGC0036018 Cyclohex-3-en-1-ylmethanol C7H12O VEIYJWQZNGASMA-UHFFFAOYSA-N OCC1CCC=CC1 InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2 cyclohex-3-en-1-ylmethanol 112.09 15512 CHEMBL3188995 BXGC0036019 MEGxp0_000768 C23H28O12 IUXOFSAPFXGQID-KLZCBZFCSA-N Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1 (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 496.16 23955877 BXGC0036020 n.a C30H34O17 XEOMCDDFSGTWFB-RXFKRDKPSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H34O17/c1-11(32)42-10-21-24(37)25(38)27(40)29(46-21)47-28-26(39)23(36)20(9-31)45-30(28)43-13-6-15(34)22-16(35)8-17(44-19(22)7-13)12-3-4-14(33)18(5-12)41-2/h3-8,20-21,23-31,33-34,36-40H,9-10H2,1-2H3/t20-,21-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 666.18 11377340 BXGC0036021 n.a C17H12O6 ZVVHEMAXIYCVCR-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc(c2)O)c1ccc2c(c1)OCO2 InChI=1S/C17H12O6/c1-20-17-15(19)11-4-3-10(18)7-13(11)23-16(17)9-2-5-12-14(6-9)22-8-21-12/h2-7,18H,8H2,1H3 2-(1,3-benzodioxol-5-yl)-7-hydroxy-3-methoxychromen-4-one 312.06 13983769 CHEMBL575864 BXGC0036022 15-Hydroxy-7-oxodehydroabietic acid C20H26O4 MXPXAZNVQUWDFH-NSISKUIASA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1 (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 330.18 14017925 CHEMBL597920 BXGC0036023 1alpha,4beta,10beta-Trihydroxyguaia-2,11(13)-dien-12,6alpha-olide C15H20O5 SGHTVVJDLWGFLU-XAUBGQFWSA-N C=C1C(=O)O[C@H]2[C@H]1CC[C@]([C@]1([C@@H]2[C@@](C)(O)C=C1)O)(C)O InChI=1S/C15H20O5/c1-8-9-4-5-14(3,18)15(19)7-6-13(2,17)11(15)10(9)20-12(8)16/h6-7,9-11,17-19H,1,4-5H2,2-3H3/t9-,10-,11-,13-,14-,15-/m0/s1 (3aS,6S,6aS,9S,9aS,9bS)-6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one 280.13 14845605 BXGC0036024 formosadimer A C41H58O3 ZQIWLIFQYJYGHM-OKDLLEDBSA-N COc1cc2c(cc1C(C)C)[C@H](O)[C@@H]([C@@H]1[C@]2(C)CCCC1(C)C)Oc1cc2c(cc1C(C)C)C=C[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C41H58O3/c1-24(2)27-20-26-14-15-34-38(5,6)16-12-18-40(34,9)30(26)22-33(27)44-36-35(42)29-21-28(25(3)4)32(43-11)23-31(29)41(10)19-13-17-39(7,8)37(36)41/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36-,37-,40+,41+/m0/s1 (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol 598.44 11563385 BXGC0036025 ginsenoside Rc C53H90O22 JDCPEKQWFDWQLI-ZCKGZTPXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@H]3O[C@H]([C@@H]([C@H]3O)O)CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O) InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)7 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pe 1078.59 92131256 BXGC0036026 (Z)-Senegin IV C80H120O39 RQKQAXWOMIQHQI-GPFYYODASA-N COc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@ InChI=1S/C80H120O39/c1-32-46(87)50(91)54(95)66(107-32)116-61-59(113-45(86)17-12-35-10-13-36(104-9)14-11-35)34(3)109-70(62(61)117-69-57(98)60(115-71-63(99)80(103,30-84)31-106-71)58(33(2)108-69)114-65-53(94)49(90)42(28-105-65)112-67-55(96)51(92)47(88)40(26- (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy 1704.74 101990871 BXGC0036027 Limonin glucoside C32H42O14 FYIKIBQJAJRKQM-MCMAXYIRSA-N OC[C@H]1O[C@@H](O[C@H]([C@]2(C)CC[C@H]3C(C42O[C@@H]4C(=O)O)(C)C(=O)C[C@@H]2[C@]43COC(=O)C[C@@H]4OC2(C)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15-,16+,17+,19+,21 650.26 56840940 BXGC0036028 n.a C20H30O2 QXGXQFHTSZQPIJ-DZXGNUPDSA-N CC(=C)[C@H]1CC(=O)[C@]2([C@H]1CC[C@]1([C@H](C2)C(=CC[C@@H]1O)C)C)C InChI=1S/C20H30O2/c1-12(2)14-10-18(22)20(5)11-16-13(3)6-7-17(21)19(16,4)9-8-15(14)20/h6,14-17,21H,1,7-11H2,2-5H3/t14-,15+,16-,17+,19+,20-/m1/s1 302.22 BXGC0036029 alpha-isopropylmalate C7H12O5 BITYXLXUCSKTJS-UHFFFAOYSA-N OC(=O)CC(C(=O)O)(C(C)C)O InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11) 2-hydroxy-2-propan-2-ylbutanedioic acid 176.07 77 BXGC0036030 6-epi-Cubenol C15H26O COGPRPSWSKLKTF-YJNKXOJESA-N CC1=C[C@H]2[C@@](CC1)(O)[C@@H](C)CC[C@@H]2C(C)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m0/s1 (1R,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol 222.2 91748041 BXGC0036031 n.a C16H21NO2 PFNAYQCGWMWAMD-VNEPOGMYSA-N O[C@H]1CC=C([C@H](C1)N(/C=C\c1ccc(cc1)O)C)C InChI=1S/C16H21NO2/c1-12-3-6-15(19)11-16(12)17(2)10-9-13-4-7-14(18)8-5-13/h3-5,7-10,15-16,18-19H,6,11H2,1-2H3/b10-9-/t15-,16-/m0/s1 259.16 BXGC0036032 3-Methyl-3-penten-2-one C6H10O ZAMCMCQRTZKGDX-UHFFFAOYSA-N CC=C(C(=O)C)C InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3 3-methylpent-3-en-2-one 98.07 79048 BXGC0036033 hydroxyisophorone C9H14O2 RLDREDRZMOWDOA-UHFFFAOYSA-N O=C1C=C(C)C(C(C1)(C)C)O InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4,8,11H,5H2,1-3H3 4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 154.1 566734 50250532 CHEMBL463102 BXGC0036034 n.a C26H38O5 PBTSCDOXHCLFIL-FLKHUNEYSA-N CO[C@]1(C)C[C@@H]2C(=C3COC([C@H]4[C@@H]3C[C@]([C@H]2/C=C/OC(=O)C=C(C)C)(C)CC4)(C)C)O1 InChI=1S/C26H38O5/c1-16(2)12-22(27)29-11-9-21-18-14-26(6,28-7)31-23(18)19-15-30-24(3,4)20-8-10-25(21,5)13-17(19)20/h9,11-12,17-18,20-21H,8,10,13-15H2,1-7H3/b11-9+/t17-,18+,20-,21+,25+,26+/m1/s1 430.27 BXGC0036035 denudatine C22H33NO2 OVXLNQAYPUEDSI-ZELDGSOFSA-N CCN1C[C@]2(C)CCC[C@]34[C@H]1C(CC23)[C@]12C4[C@@H](O)C(CC1)C(=C)[C@H]2O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15?,16-,17?,18+,19+,20-,21-,22-/m0/s1 343.25 118701200 BXGC0036036 IBOGAINE C20H26N2O HSIBGVUMFOSJPD-NZRLSSHQSA-N CC[C@H]1C[C@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cc(cc2[3H])OC InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1/i5T 310.2 11723059 BXGC0036037 ACMC-20mj5a C16H23NO NFFPFDVUIWBNTI-UHFFFAOYSA-N CC=CC#CCCC=CC=CC(=NCC(C)C)O InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-5,10-13,15H,8-9,14H2,1-3H3,(H,17,18) N-(2-methylpropyl)dodeca-2,4,10-trien-8-ynamide 245.18 71337772 BXGC0036038 n.a C48H30O31 LZIFFPLPVBYVMI-IDDSDYRBSA-N O=C1O[C@H]2[C@H](COC(=O)c3c(c4c1cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c4O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1c1c3C(=O)O[C@H]2[C@H]2OC(=O)c4c([C@H]2O)c(O)c(c(c4c3c(O)c(c1O)O)O)O)O)O InChI=1S/C48H30O31/c49-10-1-6-15(28(56)24(10)52)16-8(4-13(27(55)30(16)58)75-39-9(43(67)68)3-12(51)26(54)38(39)66)46(71)77-40-14(5-74-44(6)69)76-45(70)7-2-11(50)25(53)29(57)17(7)18-21-19(32(60)36(64)31(18)59)20-22-23(34(62)37(65)33(20)61)35(63)41(78-48(22) 1102.08 BXGC0036039 2,10-Dibromo-3-hydroxy-alpha-chamigrene C15H24Br2O LKZVLPVFTMUQRT-CTHBEMJXSA-N CC1=CC[C@@H](C([C@]21CC[C@@]([C@@H](C2)Br)(C)O)(C)C)Br InChI=1S/C15H24Br2O/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h5,11-12,18H,6-9H2,1-4H3/t11-,12+,14+,15+/m0/s1 (4S,6R,9R,10R)-4,10-dibromo-1,5,5,9-tetramethylspiro[5.5]undec-1-en-9-ol 378.02 101356858 BXGC0036040 4-[(E)-2-(5-Methoxy-2,2-Dimethylchromen-7-Yl)Ethenyl]Phenol C20H20O3 FQMHTDGEFUNXNZ-SNAWJCMRSA-N COc1cc(/C=C/c2ccc(cc2)O)cc2c1C=CC(O2)(C)C InChI=1S/C20H20O3/c1-20(2)11-10-17-18(22-3)12-15(13-19(17)23-20)5-4-14-6-8-16(21)9-7-14/h4-13,21H,1-3H3/b5-4+ 4-[(E)-2-(5-methoxy-2,2-dimethylchromen-7-yl)ethenyl]phenol 308.14 10542828 50241696 CHEMBL463404 BXGC0036041 Chikusetsusaponin VII C53H90O22 YWKASLLXXSUDAO-NZYAIYEVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-48-44(67)40(63)37(60)29(73-48)22-70-46-42(65)38(61)35(58)27(19-54)71-46)24-11-16-52(7)33(24)25(55)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)74-47-43(66)39(62)36(59)28(72-47)21-69-45-41(64)34(57)26(56)20-6 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]o 1078.59 102197810 BXGC0036042 benzyl alcohol xylopyranosyl-(1-6)-glucopyranoside C18H26O10 WOGBNISMMIOPAZ-NWQIESHVSA-N O[C@H]1[C@H](O)[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]1O)OCc1ccccc1 InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 (2R,3R,4S,5S,6R)-2-phenylmethoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 402.15 131248 BXGC0036043 Demethylfuropinnarin C16H14O4 XYCSWDLNRXCFHA-UHFFFAOYSA-N C=CC(c1c2oc(=O)ccc2c(c2c1occ2)O)(C)C InChI=1S/C16H14O4/c1-4-16(2,3)12-14-10(7-8-19-14)13(18)9-5-6-11(17)20-15(9)12/h4-8,18H,1H2,2-3H3 4-hydroxy-9-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one 270.09 5316520 CHEMBL1734870 BXGC0036044 steenkrotin B C20H28O7 PMQKRUBIKDXSCN-NOBMYEPTSA-N C[C@@H]1C[C@@H](C(O)(C)C)[C@]2([C@H]3[C@]4(C1=O)C[C@@H](C(=O)C4=C[C@]([C@@H]3O)(OO2)C)C)O InChI=1S/C20H28O7/c1-9-6-12(17(3,4)24)20(25)14-16(23)18(5,26-27-20)8-11-13(21)10(2)7-19(11,14)15(9)22/h8-10,12,14,16,23-25H,6-7H2,1-5H3/t9-,10+,12+,14-,16-,18-,19+,20+/m1/s1 380.18 25156986 CHEMBL576743 BXGC0036045 Podorhizol beta-D-glucoside C28H34O13 IETDTZKBVWFSKR-XYEVPOBGSA-N OC[C@H]1O[C@@H](O[C@@H]([C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H34O13/c1-34-18-8-14(9-19(35-2)26(18)36-3)25(41-28-24(32)23(31)22(30)20(10-29)40-28)21-15(11-37-27(21)33)6-13-4-5-16-17(7-13)39-12-38-16/h4-5,7-9,15,20-25,28-32H,6,10-12H2,1-3H3/t15-,20+,21-,22+,23-,24+,25+,28-/m0/s1 (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 578.2 443015 BXGC0036046 Gibberellin A20 C19H24O5 OXFPYCSNYOFUCH-KQBHUUJHSA-M [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@@]2(C)C(=O)O3 InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1 331.15 52921566 BXGC0036047 Difengpin C20H20O4 UHRREUFGFZFYBI-VAWYXSNFSA-N C=CCc1cc(OC)c(c(c1)OC)OC(=O)/C=C/c1ccccc1 InChI=1S/C20H20O4/c1-4-8-16-13-17(22-2)20(18(14-16)23-3)24-19(21)12-11-15-9-6-5-7-10-15/h4-7,9-14H,1,8H2,2-3H3/b12-11+ (2,6-dimethoxy-4-prop-2-enylphenyl) (E)-3-phenylprop-2-enoate 324.14 5316677 BXGC0036048 16-Oxo-21-episerratenediol C30H48O3 VNOKAWVKCFUZGK-DSBABLTJSA-N O=C1C=C2C[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@H]2[C@@]2([C@@H]1C(C)(C)[C@@H](CC2)O)C)(C)CC[C@@H](C4(C)C)O InChI=1S/C30H48O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-25,32-33H,8-15,17H2,1-7H3/t19-,21-,22-,23-,24+,25-,28-,29+,30-/m0/s1 456.36 101280208 BXGC0036049 choline C5H14NO OEYIOHPDSNJKLS-RWNMDAAESA-N C([2H])([N+](C(C(O)([2H])[2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])([2H])[2H] InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/i1D3,2D3,3D3,4D2,5D2 (1,1,2,2-tetradeuterio-2-hydroxyethyl)-tris(trideuteriomethyl)azanium 104.11 10884620 BXGC0036050 n.a C10H18O RFFOTVCVTJUTAD-AOOOYVTPSA-N CC([C@]12CC[C@@](O2)(CC1)C)C InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3/t9-,10+ 154.14 BXGC0036051 3beta-(beta-D-Glucopyranosyloxy)stigmast-5-en-7-one C35H58O7 FCVMOPRCAKSDFE-JUERTLPWSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O7/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-29-26(13-15-35(24,25)6)34(5)14-12-23(16-22(34)17-27(29)37)41-33-32(40)31(39)30(38)28(18-36)42-33/h17,19-21,23-26,28-33,36,38-40H,7-16,18H2,1-6H3/t20-,21-,23+,24-,25+,26+,28-,29+,30-,31+,32-,33-,34+,35- (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one 590.42 101615132 BXGC0036052 n.a C31H43NO8S YLDBWOUPHZGCJG-ASNIGGNDSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14NCCS1)C InChI=1S/C31H43NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h11,16-17,19-24,26,32,35-36H,3-10,12-15H2,1-2H3/t17-,19+,20-,21-,22-,23-,24-,26+,27-,28-,29+,30- 589.27 BXGC0036053 Fischerosides C C28H40O12 BOMSGJZXLXXNID-AAONQXFQSA-N OC[C@H]1O[C@@H](OCC2=C[C@H]3[C@@H]4C([C@]4(OC(=O)C)[C@@H]([C@H]([C@@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)O)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H40O12/c1-11-6-17-26(36,22(11)34)8-14(10-38-24-20(33)19(32)18(31)16(9-29)39-24)7-15-21-25(4,5)28(21,40-13(3)30)23(35)12(2)27(15,17)37/h6-7,12,15-21,23-24,29,31-33,35-37H,8-10H2,1-5H3/t12-,15+,16-,17-,18-,19+,20-,21-,23-,24-,26-,27-,28-/m1/s1 568.25 53360349 CHEMBL1813583 BXGC0036054 (E)-2,12-Tridecadiene-4,6,8,10-tetraynal C13H6O IBBQITPPCBIQGP-VAWYXSNFSA-N O=C/C=C/C#CC#CC#CC#CC=C InChI=1S/C13H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,11-13H,1H2/b12-11+ (2E)-trideca-2,12-dien-4,6,8,10-tetraynal 178.04 14729083 BXGC0036055 Dehydronobilin C20H24O5 FKDIIXZIKCNXAT-SLFMQDIPSA-N C/C=C(\C(=O)O[C@H]1C/C(=C/CC(=O)/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)/C InChI=1S/C20H24O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,16-18H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t16-,17-,18+/m0/s1 344.16 CHEMBL491639 BXGC0036056 saponarin C27H30O15 HGUVPEBGCAVWID-KETMJRJWSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 594.16 441381 BXGC0036057 Eupteleasaponin VI C47H72O18 IWZZBOZUFJOAFX-CPADQWHSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3[C@@H]3O[C@@H]3[C@]34[C@@]2(C)CC[C@@]2([C@H]4CC(=C)CC2)C(=O)O3)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H72O18/c1-19-8-13-46-15-14-45(7)44(6)12-9-23-42(3,4)25(10-11-43(23,5)36(44)35-37(62-35)47(45,24(46)16-19)65-41(46)57)61-40-34(64-38-31(55)29(53)26(50)20(2)58-38)33(28(52)22(18-49)60-40)63-39-32(56)30(54)27(51)21(17-48)59-39/h20-40,48-56H,1,8-1 924.47 101720627 BXGC0036058 Saikosaponin V C53H86O24 HAQBBSIYPWGQLX-KJBSNVDDSA-N OCC(C(C(CO[C@@H]1O[C@H](COC(=O)[C@@]2(C)CC[C@]3(C(=C4C=C[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CCC([C@@]3(C)CO)O[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C2)CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C53H86O24/c1-23-34(61)43(77-45-41(68)38(65)36(63)28(18-55)74-45)42(69)46(73-23)76-33-10-11-49(3)30(50(33,4)21-56)9-12-51(5)31(49)8-7-24-25-15-48(2,13-14-53(25,22-57)32(60)16-52(24,51)6)47(70)72-20-29-37(64)39(66)40(67)44(75-29)71-19-27(59)35(62)2 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxypentoxy)oxan-2-yl]methyl (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,12aS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4 1106.55 100958093 BXGC0036059 (E)-10-(beta-D-Glucopyranosyloxy)-2-decenoic acid C16H28O8 QYNWESBWDKZIQP-JOYZZRKCSA-N OC[C@H]1O[C@@H](OCCCCCCC/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O8/c17-10-11-13(20)14(21)15(22)16(24-11)23-9-7-5-3-1-2-4-6-8-12(18)19/h6,8,11,13-17,20-22H,1-5,7,9-10H2,(H,18,19)/b8-6+/t11-,13-,14+,15-,16-/m1/s1 (E)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid 348.18 101431890 BXGC0036060 Methyl D-galactoside C7H14O6 GNBDJKZVRKEPFC-JWXFUTCRSA-N CO[C@H]1O[C@H](OC)[C@@H](C([C@H]1O)O)O InChI=1S/C7H14O6/c1-11-6-4(9)3(8)5(10)7(12-2)13-6/h3-10H,1-2H3/t4-,5-,6+,7+/m1/s1 (2S,3R,5R,6S)-2,6-dimethoxyoxane-3,4,5-triol 194.08 5319657 BXGC0036061 methyl 6-methylheptanoate C9H18O2 QIYDQYBDGDYJKD-UHFFFAOYSA-N COC(=O)CCCCC(C)C InChI=1S/C9H18O2/c1-8(2)6-4-5-7-9(10)11-3/h8H,4-7H2,1-3H3 methyl 6-methylheptanoate 158.13 520188 BXGC0036062 n.a C27H30O16 SEWGEBLLCBZABI-UZAFNIHYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C27H30O16/c28-7-17-20(34)21(35)23(37)27(41-17)43-25-18(8-29)42-26(24(38)22(25)36)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-6,17-18,20-32,34-38H,7-8H2/t17-,18-,20-,21+,22-,23-,24-,25-,26-,27+/m1/s1 610.15 BXGC0036063 Salsaside B C28H34O13 VMYFBCWFVXYOHC-KZFXXQJMSA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C28H34O13/c1-14-21(33)22(34)23(35)28(38-14)41-26-24(36)27(37-13-16-5-3-2-4-6-16)39-19(12-29)25(26)40-20(32)10-8-15-7-9-17(30)18(31)11-15/h2-11,14,19,21-31,33-36H,12-13H2,1H3/b10-8+/t14-,19+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 578.2 102403915 BXGC0036064 (2E,6E)-3,7-Dimethyl-2,6-octadiene-1,8-diol 1-[[(1S)-1alpha-(beta-D-glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydro-7alpha-hydroxy-7beta-methylcyclopenta[c]pyran]-4-carboxylate]8-[[(1S)-1alpha-(beta-D-glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahy C42H60O20 JLXHTCVHBYWAHE-XPBCPRNJSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@H](C3)O)C(=O)OC/C(=C/CC/C(=C/COC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H60O20/c1-18(9-11-55-36(52)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41)6-5-7-19(2)15-56-37(53)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40/h7,9,16-17,21-22,25-35,38-41,43-51,54H,3 [(2E,6E)-8-[(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-2,6-dimethylocta-2,6-dienyl] (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S, 884.37 101006165 BXGC0036065 (1S,5R,8R)-8-[(3R)-3-(6-O-Galloyl-beta-D-glucopyranosyloxy)butyl]-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-3-one C26H36O12 VKWMVELOQBABEA-NADNLKAXSA-N C[C@@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)CC[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2 InChI=1S/C26H36O12/c1-12(4-5-18-25(2)8-14(27)9-26(18,3)36-11-25)37-24-22(33)21(32)20(31)17(38-24)10-35-23(34)13-6-15(28)19(30)16(29)7-13/h6-7,12,17-18,20-22,24,28-33H,4-5,8-11H2,1-3H3/t12-,17-,18-,20-,21+,22-,24-,25-,26-/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2R)-4-[(1S,5R,8R)-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 540.22 101503539 BXGC0036066 (2S)-2alpha-(3-Methoxy-4-hydroxyphenyl)-5-[(E)-3-(beta-D-glucopyranosyloxy)-1-propenyl]-7-methoxy-2,3-dihydrobenzofuran-3beta-methanol C26H32O11 DNLHOETWTCLNEI-QXGRHDLQSA-N OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@H](CO)[C@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(11-27)15-8-13(9-19(34-2)25(15)37-24)4-3-7-35-26-23(32)22(31)21(30)20(12-28)36-26/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1 (2R,3R,4S,5S,6R)-2-[(E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 520.19 11027727 BXGC0036067 indacrinone C9H8O QNXSIUBBGPHDDE-UHFFFAOYSA-N O=C1CCc2c1cccc2 InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2 2,3-dihydroinden-1-one 132.06 6735 1ON BXGC0036068 n.a C27H40O4 ALTRINCJVPIQNK-YIMFJVKZSA-N O[C@H]1C[C@@H](O)[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20+,21+,22-,23+,24-,25-,26-,27+/m0/s1 428.29 BXGC0036069 3',4'-Dihydrobraylin C15H16O4 BZMZEWWDSNLUOM-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c2c1OC(C)(C)CC2 InChI=1S/C15H16O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-5,8H,6-7H2,1-3H3 6-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one 260.1 90655369 50008738 CHEMBL3235994 BXGC0036070 Gallicynoic Acid B C15H24O4 USYGFJALDRCDGW-CHOOUNKSSA-N CCCC[C@H](C#C[C@H](/C=C\CCCCC(=O)O)O)O InChI=1S/C15H24O4/c1-2-3-8-13(16)11-12-14(17)9-6-4-5-7-10-15(18)19/h6,9,13-14,16-17H,2-5,7-8,10H2,1H3,(H,18,19)/b9-6-/t13-,14+/m1/s1 (Z,8S,11R)-8,11-dihydroxypentadec-6-en-9-ynoic acid 268.17 24800193 BXGC0036071 cis-3-Hexenyl angelate C11H18O2 JNWQKXUWZWKUAY-BHHIIOOYSA-N CC/C=C\CCOC(=O)/C(=C\C)/C InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5- [(Z)-hex-3-enyl] (Z)-2-methylbut-2-enoate 182.13 16220109 BXGC0036072 2-Hydroxyethyl propionate C5H10O3 SFAMKDPMPDEXGH-UHFFFAOYSA-N OCCOC(=O)CC InChI=1S/C5H10O3/c1-2-5(7)8-4-3-6/h6H,2-4H2,1H3 2-hydroxyethyl propanoate 118.06 545098 BXGC0036073 Phellinstatin C39H26O15 KAEWYNFUJFCGQA-UPSVAIHWSA-N Oc1cc(=O)oc(c1)[C@@H]1[C@H](Oc2c1c(=O)oc(c2)/C=C/c1cc(O)c(cc1c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C39H26O15/c40-20-12-31(53-33(48)13-20)35-36-32(54-37(35)19-4-8-25(42)27(44)11-19)15-22(52-39(36)50)6-3-18-10-28(45)29(46)16-23(18)34-30(47)14-21(51-38(34)49)5-1-17-2-7-24(41)26(43)9-17/h1-16,35,37,40-47H/b5-1+,6-3+/t35-,37+/m0/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro[3,2-c]pyran-4-one 734.13 54728876 CHEMBL1682259 BXGC0036074 Isocorynoline C21H21NO5 IQUGPRHKZNCHGC-JBACZVJFSA-N CN1Cc2c3OCOc3ccc2[C@@]2([C@@H]1c1cc3OCOc3cc1C[C@@H]2O)C InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20-,21-/m0/s1 367.14 56842002 BXGC0036075 anisodamine C17H23NO4 WTQYWNWRJNXDEG-UHFFFAOYSA-N OCC(c1ccccc1)C(=O)OC1CC2CC(C(C1)N2C)O InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3 (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate 305.16 2198 BXGC0036076 Officinoside C C27H46O11 OFIPMYQXNOJVMT-JVNRHACFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2=C)C[C@@H](CC3)C(O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H46O11/c1-12-15-10-14(26(3,4)38-25-23(34)20(31)18(29)13(2)35-25)6-8-27(15,5)9-7-16(12)36-24-22(33)21(32)19(30)17(11-28)37-24/h13-25,28-34H,1,6-11H2,2-5H3/t13-,14-,15?,16+,17-,18+,19-,20+,21+,22-,23-,24-,25+,27+/m1/s1 (2S,3R,4S,5R,6R)-2-[2-[(2R,4aS,7S)-4a-methyl-8-methylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol 546.3 10962618 BXGC0036077 2,6-Dimethoxy-3'-(beta-D-glucopyranosyloxy)-4-hydroxybenzophenone C21H24O10 NMGIRFPWLFHZJA-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2cccc(c2)C(=O)c2c(OC)cc(cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O10/c1-28-13-7-11(23)8-14(29-2)16(13)17(24)10-4-3-5-12(6-10)30-21-20(27)19(26)18(25)15(9-22)31-21/h3-8,15,18-23,25-27H,9H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1 (4-hydroxy-2,6-dimethoxyphenyl)-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone 436.14 10789039 BXGC0036078 19-Oxo-gelsenicine C19H20N2O4 YYZFZZKNFUTDNE-UHFFFAOYSA-N CON1c2ccccc2C2(C1=O)CC1N=C(C3CC2OCC13)C(=O)C InChI=1S/C19H20N2O4/c1-10(22)17-11-7-16-19(8-14(20-17)12(11)9-25-16)13-5-3-4-6-15(13)21(24-2)18(19)23/h3-6,11-12,14,16H,7-9H2,1-2H3 340.14 5320330 BXGC0036079 n.a C20H18O10 DMNPXIWAGBANTD-DEYWJSPQSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C20H18O10/c21-6-14-17(27)18(28)20(30-14)16-11(25)4-10(24)15-12(26)5-13(29-19(15)16)7-1-2-8(22)9(23)3-7/h1-5,14,17-18,20-25,27-28H,6H2/t14-,17-,18+,20-/m0/s1 418.09 BXGC0036080 Notoginsenoside I C54H92O22 LGUXGTQKNVOCIU-HRCINUCZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C54H92O22/c1-24(2)10-9-16-54(8,76-48-44(68)40(64)37(61)30(73-48)23-69-46-42(66)38(62)34(58)27(20-55)70-46)26-13-18-52(6)25(26)11-12-32-51(5)17-15-33(50(3,4)31(51)14-19-53(32,52)7)74-49-45(41(65)36(60)29(22-57)72-49)75-47-43(67)39(63)35(59)28(21-5 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,1 1092.61 101704413 BXGC0036081 3-O-Acetylnorcaesalpinin A C25H32O9 SJZIFWGVHGVKAH-AVZLBZSXSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=O)[C@@H]1CC2)O)(C)C InChI=1S/C25H32O9/c1-12(26)32-20-21(33-13(2)27)23(4,5)25(30)9-7-15-17(24(25,6)22(20)34-14(3)28)11-18-16(19(15)29)8-10-31-18/h8,10,15,17,20-22,30H,7,9,11H2,1-6H3/t15-,17+,20+,21-,22+,24+,25-/m1/s1 [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate 476.2 11248550 CHEMBL465810 BXGC0036082 n.a C9H17NO7 DAHLWXCUVNKHRK-AURGMRLQSA-N OC[C@@H](C(=N[C@H]1[C@H](O)[C@@H](C)O[C@@H]([C@@H]1O)O)O)O InChI=1S/C9H17NO7/c1-3-6(13)5(7(14)9(16)17-3)10-8(15)4(12)2-11/h3-7,9,11-14,16H,2H2,1H3,(H,10,15)/t3-,4+,5+,6-,7-,9+/m1/s1 251.1 BXGC0036083 Acoramol C12H16O4 TXWGYXAWALNJBI-PLNGDYQASA-N OC/C=C\c1cc(OC)c(cc1OC)OC InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3/b5-4- (Z)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-ol 224.1 70682800 CHEMBL2088630 BXGC0036084 Sodium linoleate C18H32O2.Na WYPBVHPKMJYUEO-UHFFFAOYSA-M CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Na+] InChI=1S/C18H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+1/p-1 sodium;octadeca-9,12-dienoate 279.23 44134802 BXGC0036085 n.a C15H23Br2ClO ZLPHPQMHLUYFBP-MUGBGTHKSA-N O[C@@H]1C[C@@H](Br)C([C@@]2(C1=C)CC[C@]([C@H](C2)Br)(C)Cl)(C)C InChI=1S/C15H23Br2ClO/c1-9-10(19)7-11(16)13(2,3)15(9)6-5-14(4,18)12(17)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11-,12+,14+,15+/m1/s1 (2R,4R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-2-ol 411.98 23424644 BXGC0036086 n.a C33H40O9 ARUXHDLPKVRONO-DUPHUTJUSA-N CC(=O)OC/C/1=C\C[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]([C@H]1OC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C InChI=1S/C33H40O9/c1-18-15-26-25(32(26,6)7)14-13-24(17-39-20(3)34)29(40-21(4)35)27-28(41-31(38)23-11-9-8-10-12-23)19(2)16-33(27,30(18)37)42-22(5)36/h8-13,15,19,25-29H,14,16-17H2,1-7H3/b18-15+,24-13+/t19-,25-,26+,27+,28-,29-,33+/m0/s1 580.27 44241675 CHEMBL556064 BXGC0036087 n.a C28H28O8 ICFCQLYGQGOROO-NGOKVRLYSA-N COc1cc2OC[C@@H]([C@@H](c2c2c1c1ccc(cc1CC2)O)OC(=O)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C28H28O8/c1-14(29)36-28-20(16-10-23(33-3)27(31)24(11-16)34-4)13-35-22-12-21(32-2)25-18-8-6-17(30)9-15(18)5-7-19(25)26(22)28/h6,8-12,20,28,30-31H,5,7,13H2,1-4H3/t20-,28+/m1/s1 492.18 BXGC0036088 Cynoglossofin C20H31NO7 HRSGCYGUWHGOPY-FNBSJSJDSA-N C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20-/m0/s1 [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 397.21 91746562 BXGC0036089 n.a C20H32O3 KUDNZZJFTVEEJP-DKUWUMJMSA-N OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H](CC1)[C@@](C3)(C)O)C InChI=1S/C20H32O3/c1-17-7-4-8-18(2,16(21)22)14(17)6-10-20-9-5-13(11-15(17)20)19(3,23)12-20/h13-15,23H,4-12H2,1-3H3,(H,21,22)/t13-,14-,15-,17+,18+,19-,20+/m0/s1 320.24 BXGC0036090 Magnosalicin C24H32O7 XCWBENSTFQIQNV-SVHKRRBISA-N COc1cc(OC)c(cc1[C@@H]1O[C@H]([C@@H]([C@H]1C)c1cc(OC)c(cc1OC)OC)C)OC InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14+,23-,24-/m1/s1 (2S,3S,4R,5R)-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)oxolane 432.21 10873715 BXGC0036091 Allyl benzoate C10H10O2 LYJHVEDILOKZCG-UHFFFAOYSA-N C=CCOC(=O)c1ccccc1 InChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2 prop-2-enyl benzoate 162.07 11406 CHEMBL4078776 BXGC0036092 Bicycloheptane C14H26 ARUKYTASOALXFG-UHFFFAOYSA-N C1CCCCC(C1)C1CCCCCC1 InChI=1S/C14H26/c1-2-6-10-13(9-5-1)14-11-7-3-4-8-12-14/h13-14H,1-12H2 cycloheptylcycloheptane 194.2 141010 BXGC0036093 2-(2-Furanyl)-3-methyl-2-butenal C9H10O2 JWRBBXQUYVJOLN-UHFFFAOYSA-N O=CC(=C(C)C)c1ccco1 InChI=1S/C9H10O2/c1-7(2)8(6-10)9-4-3-5-11-9/h3-6H,1-2H3 2-(furan-2-yl)-3-methylbut-2-enal 150.07 555644 BXGC0036094 n.a C30H44O7 ABPASKHHHGKOTE-MISOCCEUSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2=C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-21,24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,24-,26+,27+,28+,29-,30+/m1/s1 516.31 BXGC0036095 n.a C21H26O8 DZOOBTRTICYMBF-XMQOSLDXSA-N CC(=O)OCC1=C2[C@H](OC(=O)C(=C)C)C[C@]3(C)O[C@@H]3CC[C@]3([C@@H]([C@@H]2OC1=O)O3)C InChI=1S/C21H26O8/c1-10(2)18(23)26-13-8-21(5)14(28-21)6-7-20(4)17(29-20)16-15(13)12(19(24)27-16)9-25-11(3)22/h13-14,16-17H,1,6-9H2,2-5H3/t13-,14-,16-,17-,20+,21+/m1/s1 406.16 BXGC0036096 1beta-Hydroxy-9-deacetylbaccatin I C30H42O13 MOYRAVFYAVRDRE-RRHJOLCQSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)O)C)OC(=O)C InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,25(36)23(42-17(5)34)22(13)27(30,7)8)20(40-15(3)32)10-21(41-16(4)33)29(24)12-38-29/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29+,30+/m0/s1 610.26 21159040 BXGC0036097 Mucronulatol C17H18O5 NUNFZNIXYWTZMW-NSHDSACASA-N COc1c(ccc(c1O)OC)[C@@H]1COc2c(C1)ccc(c2)O InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m0/s1 (3R)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 302.12 13873811 CHEMBL1087024 BXGC0036098 n.a C15H24 YOVSPTNQHMDJAG-KKUMJFAQSA-N C=C1CCC[C@@]2([C@H]1C[C@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14-,15-/m0/s1 204.19 BXGC0036099 2-(3,4-Dihydroxyphenyl)-3,7-Dihydroxy-5-Methoxychromen-4-One C16H12O7 RJBAXROZAXAEEM-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one 316.06 5281604 50326483 CHEMBL470848 BXGC0036100 przewaquinone C C18H16O4 JVRKHBLVECIWMZ-SFHVURJKSA-N O=C1c2c3CCC[C@](c3ccc2c2c(C1=O)c(C)co2)(C)O InChI=1S/C18H16O4/c1-9-8-22-17-11-5-6-12-10(4-3-7-18(12,2)21)14(11)16(20)15(19)13(9)17/h5-6,8,21H,3-4,7H2,1-2H3/t18-/m0/s1 (6S)-6-hydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 296.1 56967683 BXGC0036101 3-Chlorplumbagin C11H7ClO3 LHPOSZYLQOYNDN-UHFFFAOYSA-N CC1=C(Cl)C(=O)c2c(C1=O)cccc2O InChI=1S/C11H7ClO3/c1-5-9(12)11(15)8-6(10(5)14)3-2-4-7(8)13/h2-4,13H,1H3 3-chloro-5-hydroxy-2-methylnaphthalene-1,4-dione 222.01 338719 BXGC0036102 Sennoside E C44H38O23 WCXZMEMQOKTKSI-GCIQHGODSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3C3c4cccc(c4C(=O)c4c3cc(cc4O)C(=O)O)O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@H]1O)O)OC(=O)C(=O)O InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,3 9-[2-carboxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-oxalooxyoxan-2-yl]oxy-4-hydroxy-10-oxo-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid 934.18 57357348 BXGC0036103 Orbiculin G C38H40O9 ULAZFRGMLIIKAD-MNRUEBDGSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C InChI=1S/C38H40O9/c1-23-21-29(44-33(40)25-15-9-6-10-16-25)32(43-24(2)39)37(5)30(45-34(41)26-17-11-7-12-18-26)22-28-31(38(23,37)47-36(28,3)4)46-35(42)27-19-13-8-14-20-27/h6-20,23,28-32H,21-22H2,1-5H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1 640.27 10675618 CHEMBL437152 BXGC0036104 5,8-epidioxyergosta-6,9(11),22-trien-3-ol C28H42O3 FWPYIYVSYQRISA-LEOBWYFPSA-N O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1(C2=CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C3)C InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27+,28-/m0/s1 426.31 11112737 CHEMBL449356 BXGC0036105 Daurioxoisoporphine B C19H16N2O4 IKUGYVORDGAYDA-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c3c2nccc3c(c(c1N)OC)OC InChI=1S/C19H16N2O4/c1-23-9-4-5-10-12(8-9)17(22)14-13-11(6-7-21-16(10)13)18(24-2)19(25-3)15(14)20/h4-8H,20H2,1-3H3 336.11 640927 CHEMBL446816 BXGC0036106 4,5,4'-Trihydroxy-7-methoxy-8-prenylflavan C21H24O5 VLWJOYMOYMWONM-AEFFLSMTSA-N COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](C[C@H]2O)c1ccc(cc1)O InChI=1S/C21H24O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,16,18,22-24H,9-10H2,1-3H3/t16-,18+/m1/s1 (2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-4,5-diol 356.16 44257139 BXGC0036107 2,4-dimethylpentane C7H16 BZHMBWZPUJHVEE-UHFFFAOYSA-N CC(CC(C)C)C InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3 2,4-dimethylpentane 100.13 7907 BXGC0036108 beta-Cryptoxathin-5',6'-epoxide C40H56O2 LLQCIZOXARRMDO-HGTNRAFMSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+ (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,6S)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 568.43 21587177 BXGC0036109 Tripdiolide C20H24O7 PUJWFVBVNFXCHZ-HWLSDBTBSA-N O=C1OCC2=C1[C@H](O)C[C@@]1([C@@H]2C[C@@H]2[C@]3([C@]41O[C@@H]4C1OC1([C@@H]3O)C(C)C)O2)C InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13?,14-,16+,17-,18?,19+,20+/m1/s1 376.15 53486252 BXGC0036110 Ribasine C20H17NO5 HJDZNSLTBDNJJW-UXPWSPDFSA-N CN1[C@H]2O[C@@]3([C@H]1Cc1c3cc3c(c1)OCO3)Cc1c2c2OCOc2cc1 InChI=1S/C20H17NO5/c1-21-16-5-11-4-14-15(24-8-23-14)6-12(11)20(16)7-10-2-3-13-18(25-9-22-13)17(10)19(21)26-20/h2-4,6,16,19H,5,7-9H2,1H3/t16-,19+,20+/m1/s1 351.11 5459059 BXGC0036111 Caracurine V C38H40N4O2 CIRUUTNLDXXBKU-UHFFFAOYSA-N C1C=C2CN3CCC45C6C(C(O1)N1c7ccccc7C78C1C1C(N6c6c5cccc6)OCC=C5C1CC8N(CC7)C5)C2CC34 InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2 584.32 5088395 BXGC0036112 Epiwilsonine C20H25NO4 JCKPCZAYDZJZIL-UHFFFAOYSA-N COC1C=CC23C4(C1)N(CCCc1c4cc(OC)c(c1)OC)CC3O2 InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3 343.18 630102 BXGC0036113 n.a C19H30O3 BZUAPRAHWQOIBN-KMQZSKAMSA-N O[C@H]1CC[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1[C@@H](C2)O)CCC3=O)C InChI=1S/C19H30O3/c1-18-8-7-14-17(13(18)5-6-16(18)22)15(21)9-11-3-4-12(20)10-19(11,14)2/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18+,19+/m1/s1 306.22 BXGC0036114 n.a C31H50O3 MFJNHWBWIPQHAM-HYPAYZJTSA-N CC(=O)O[C@@H]1CC[C@]23[C@H]([C@@H]1C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=O)C(C)C)C)C InChI=1S/C31H50O3/c1-19(2)25(33)10-8-20(3)23-12-14-29(7)27-11-9-24-21(4)26(34-22(5)32)13-15-30(24)18-31(27,30)17-16-28(23,29)6/h19-21,23-24,26-27H,8-18H2,1-7H3/t20-,21+,23-,24+,26-,27+,28-,29+,30-,31+/m1/s1 470.38 72708917 BXGC0036115 n.a C21H44 GZCXIMGMPAZPPM-OAQYLSRUSA-N CCCCCCCCCCCCCCCCC[C@@H](CC)C InChI=1S/C21H44/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3)5-2/h21H,4-20H2,1-3H3/t21-/m1/s1 296.34 BXGC0036116 n.a C32H50O6 QPYCAQVRIHEGFV-TXMWYVDOSA-N CO[C@H]1O[C@@H](CC[C@@H]1[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)OC)O)C)C(=C)C InChI=1S/C32H50O6/c1-18(2)21-9-8-19(26(36-6)38-21)20-12-13-29(4)22-10-11-23-30(5,27(35)37-7)24(33)16-25(34)32(23)17-31(22,32)15-14-28(20,29)3/h19-26,33-34H,1,8-17H2,2-7H3/t19-,20-,21+,22+,23+,24+,25+,26+,28-,29+,30+,31+,32-/m1/s1 530.36 44344630 CHEMBL118708 BXGC0036117 2-(3-Methoxy-4-hydroxyphenyl)-5-hydroxy-7-[2-O-(beta-D-glucopyranuronosyl)-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one C28H30O17 PNHGTHGNROOTDD-NDAVQDCPSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H30O17/c1-40-15-4-9(2-3-11(15)30)14-7-13(32)18-12(31)5-10(6-16(18)42-14)41-28-25(21(35)19(33)17(8-29)43-28)45-27-23(37)20(34)22(36)24(44-27)26(38)39/h2-7,17,19-25,27-31,33-37H,8H2,1H3,(H,38,39)/t17-,19-,20+,21+,22+,23-,24+,25-,27+,28-/m1/s1 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 638.15 44139739 CHEMBL553931 BXGC0036118 Thalmine C37H40N2O6 CASHVZNATRNXDE-KYJUHHDHSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2CCN([C@H](c2cc(c1O)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1 608.29 442366 BXGC0036119 Anemarsaponin F C50H82O23 AULWDENWMBJIIQ-FONHODBMSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H] InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-6 1050.52 102586053 BXGC0036120 hinckdentine A C19H14Br3N3O VJUCNRHABCBOQC-BFUOFWGJSA-N OC1=NCC[C@]23[C@H](C1)c1cc(Br)cc(c1N2C=Nc1c3cc(Br)cc1)Br InChI=1S/C19H14Br3N3O/c20-10-1-2-16-14(6-10)19-3-4-23-17(26)8-13(19)12-5-11(21)7-15(22)18(12)25(19)9-24-16/h1-2,5-7,9,13H,3-4,8H2,(H,23,26)/t13-,19-/m1/s1 536.87 15924024 BXGC0036121 n.a C36H44O4 TVOAGJMMOUCDTK-FPRSUQDQSA-N COc1cc(O)c(c2c1C=C[C@@](O2)(C)CCC=C(C)C)C(=O)[C@@H]1[C@@H](CC=C(C)C)C(=CC[C@@H]1c1ccccc1)C InChI=1S/C36H44O4/c1-23(2)12-11-20-36(6)21-19-29-31(39-7)22-30(37)33(35(29)40-36)34(38)32-27(17-15-24(3)4)25(5)16-18-28(32)26-13-9-8-10-14-26/h8-10,12-16,19,21-22,27-28,32,37H,11,17-18,20H2,1-7H3/t27-,28+,32+,36+/m0/s1 540.32 BXGC0036122 PBNXUEQZNAEDOI-NOYMGPGASA-N C15H24O PBNXUEQZNAEDOI-NOYMGPGASA-N CC(=CC[C@@H]1O[C@]1(C)C1CCC(=CC1)C)C InChI=1S/C15H24O/c1-11(2)5-10-14-15(4,16-14)13-8-6-12(3)7-9-13/h5-6,13-14H,7-10H2,1-4H3/t13?,14-,15+/m0/s1 (2R,3S)-2-methyl-3-(3-methylbut-2-enyl)-2-(4-methylcyclohex-3-en-1-yl)oxirane 220.18 91753574 BXGC0036123 Ayanin C18H16O7 KPCRYSMUMBNTCK-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)OC InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one 344.09 5280682 50064888 CHEMBL74898 BXGC0036124 Undecanediol C11H24O2 GRXOWOKLKIZFNP-UHFFFAOYSA-N CCCCCCCCCCC(O)O InChI=1S/C11H24O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h11-13H,2-10H2,1H3 undecane-1,1-diol 188.18 20365905 BXGC0036125 5-epi-Dysidamide G C10H14Cl3NO2 FGAIQUBOQVNVPA-NTSWFWBYSA-N C[C@H](C(Cl)(Cl)Cl)C[C@H]1N=C(C(C1=O)(C)C)O InChI=1S/C10H14Cl3NO2/c1-5(10(11,12)13)4-6-7(15)9(2,3)8(16)14-6/h5-6H,4H2,1-3H3,(H,14,16)/t5-,6+/m0/s1 (5R)-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidine-2,4-dione 285.01 76764241 BXGC0036126 3-ETHYLIDENE-1-METHYLCYCLOPENTENE C8H12 KNMRUIAIEAZNRY-FPYGCLRLSA-N C/C=C/1\CCC(=C1)C InChI=1S/C8H12/c1-3-8-5-4-7(2)6-8/h3,6H,4-5H2,1-2H3/b8-3+ (3E)-3-ethylidene-1-methylcyclopentene 108.09 5368810 BXGC0036127 n.a C116H80O74 WUDHYERIAGRCQK-MMHYWOKESA-N O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@H]4[C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1c1c(C( InChI=1S/C116H80O74/c117-36-1-22(2-37(118)65(36)133)100(157)172-19-54-91(94-97(114(171)177-54)186-109(166)30-13-48(129)71(139)81(149)59(30)57-27(106(163)183-94)10-45(126)69(137)79(57)147)181-112(169)34-15-50(131)75(143)87(155)89(34)175-52-17-32-63(85(153) 2656.25 BXGC0036128 2.3-Dihydro-naphthazarin C10H8O4 HQFIIOPDBQMRIE-UHFFFAOYSA-N O=C1CCC(=O)c2c1c(O)ccc2O InChI=1S/C10H8O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-2,11-12H,3-4H2 5,8-dihydroxy-2,3-dihydronaphthalene-1,4-dione 192.04 10965344 BXGC0036129 [6]-Gingediol C17H28O4 QYXKQNMJTHPKBP-CABCVRRESA-N CCCCC[C@H](C[C@H](CCc1ccc(c(c1)OC)O)O)O InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15+/m1/s1 (3S,5R)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol 296.2 101660275 BXGC0036130 12-Hydroxysolasonine C45H73NO17 CZFRCHHNOGJLJQ-BFGMSUTKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO17/c1-18-8-11-45(46-15-18)19(2)30-26(63-45)13-25-23-7-6-21-12-22(9-10-43(21,4)24(23)14-29(49)44(25,30)5)58-42-39(62-40-36(55)34(53)31(50)20(3)57-40)38(33(52)28(17-48)60-42)61-41-37(56)35(54)32(51)27(16-47)59-41/h6,18-20,22-42,46-56H,7-17H 899.49 21573761 BXGC0036131 Cosmosiin 6''-(E)-P-Coumarate C30H26O12 WPQRDUGBKUNFJW-ZZSHFKPLSA-N O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-13,24,27-33,36-38H,14H2/b10-3+/t24-,27-,28+,29-,30-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 578.14 6439941 CHEMBL3597472 BXGC0036132 5-Hydroxy-7-methoxychromone C10H8O4 RQTUIOAYKIUNKJ-UHFFFAOYSA-N COc1cc2occc(=O)c2c(c1)O InChI=1S/C10H8O4/c1-13-6-4-8(12)10-7(11)2-3-14-9(10)5-6/h2-5,12H,1H3 5-hydroxy-7-methoxychromen-4-one 192.04 21853367 BXGC0036133 O-Quercetin 3-(2-O-xylopyranosylglucopyranoside) C26H28O16 NKFZLEYLWAFYEH-RHYOZCCASA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25-,26+/m1/s1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 596.14 101138141 BXGC0036134 Pseudaconitine C36H51NO12 YVPYMQHYESYLIR-XLRATKHQSA-N COC[C@@]12CN(CC)C3C4(C2C(OC)C3[C@@]2(C3C4C[C@@](C3OC(=O)c3ccc(c(c3)OC)OC)([C@H](C2)OC)O)OC(=O)C)C(C[C@H]1O)OC InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20?,23-,24?,25+,26?,27?,28?,29?,30? 689.34 24883980 BXGC0036135 Mulberroside E C26H32O13 YGQPMDDXSJHKJT-VUNDNAJOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/c2cc(O)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O13/c27-10-17-19(30)21(32)23(34)25(38-17)36-15-5-3-12(4-6-15)1-2-13-7-14(29)9-16(8-13)37-26-24(35)22(33)20(31)18(11-28)39-26/h1-9,17-35H,10-11H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]oxane-3,4,5-triol 552.18 10030502 CHEMBL1812996 BXGC0036136 diisooctyl phthalate C24H38O4 IJFPVINAQGWBRJ-UHFFFAOYSA-N CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3 bis(6-methylheptyl) benzene-1,2-dicarboxylate 390.28 33934 CHEMBL3186540 BXGC0036137 Methyl geranate C11H18O2 ACOBBFVLNKYODD-UHFFFAOYSA-N COC(=O)C=C(CCC=C(C)C)C InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3 methyl 3,7-dimethylocta-2,6-dienoate 182.13 70917 CHEMBL3184963 BXGC0036138 Glyasperin A C25H26O6 XHCCZOWAHHBCAK-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)CC=C(C)C)C InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)25-24(30)23(29)21-20(31-25)12-19(27)17(22(21)28)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one 422.17 5481963 BXGC0036139 n.a C17H23Br3O4 WZTZXLLEWZELFK-ZZAHGBDASA-N CC[C@H]([C@@H]1C[C@@H]([C@@H](O1)C[C@H]1O[C@H](C[C@H]1OC(=O)C)[C@H](C#C)Br)Br)Br InChI=1S/C17H23Br3O4/c1-4-10(18)13-6-12(20)15(23-13)8-17-16(22-9(3)21)7-14(24-17)11(19)5-2/h2,10-17H,4,6-8H2,1,3H3/t10-,11+,12+,13+,14-,15+,16-,17-/m1/s1 [(2R,3R,5R)-2-[[(2S,3S,5S)-3-bromo-5-[(1R)-1-bromopropyl]oxolan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-yl] acetate 527.91 23426959 BXGC0036140 n.a C45H76O18 FQMSOJMRNXFKPU-HOYPPRKJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@](O2)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H76O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h19-42,46-56H,6-18H2,1-5H3/t19- 904.5 BXGC0036141 n.a C12H18 AKVHDXDXXNIQJW-UHFFFAOYSA-N CC1=C(C)C2(CCC1C=C2C)C InChI=1S/C12H18/c1-8-7-11-5-6-12(8,4)10(3)9(11)2/h7,11H,5-6H2,1-4H3 2,3,4,5-tetramethylbicyclo[2.2.2]octa-2,5-diene 162.14 590286 BXGC0036142 2,4-DIMETHOXYBENZOIC ACID C9H10O4 GPVDHNVGGIAOQT-UHFFFAOYSA-N COc1cc(OC)ccc1C(=O)O InChI=1S/C9H10O4/c1-12-6-3-4-7(9(10)11)8(5-6)13-2/h3-5H,1-2H3,(H,10,11) 2,4-dimethoxybenzoic acid 182.06 7052 CHEMBL463921 BXGC0036143 Ethyl Lignocerate C26H52O2 AKXFYSSXNQQBNT-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC InChI=1S/C26H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28-4-2/h3-25H2,1-2H3 ethyl tetracosanoate 396.4 141135 BXGC0036144 n.a C16H21N3O8S HOKIDJSKDBPKTQ-OLUVUFQESA-N OC(=N[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CCC[C@H](C(=O)O)N InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11+,14-/m1/s1 (6R,7S)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 415.1 BXGC0036145 Woorenoside I C28H36O12 PFZHVYHTUGZLMZ-CDRUZBNESA-N OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@@H](O3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O12/c1-34-18-9-14(6-5-7-38-28-24(33)23(32)22(31)21(13-30)39-28)8-16-17(12-29)25(40-26(16)18)15-10-19(35-2)27(37-4)20(11-15)36-3/h5-6,8-11,17,21-25,28-33H,7,12-13H2,1-4H3/b6-5+/t17-,21-,22-,23+,24-,25+,28-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxane-3,4,5-triol 564.22 10347890 CHEMBL486989 BXGC0036146 Arctignan E C40H44O13 BQAUNBCJFDCZFB-FGEPHIOBSA-N COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@H](O3)c2ccc(c(c2)OC)O)cc(c1O)C(C(c1ccc(c(c1)OC)O)O)CO InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3/t24-,25+,28? (3R,4R)-3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one 732.28 73425494 BXGC0036147 Hederagenin C30H48O4 PGOYMURMZNDHNS-MYPRUECHSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 73299 50442880 CHEMBL486400 BXGC0036148 n.a C20H34O4 KMGLSHJNTMTELI-ZQAOOPNPSA-N C[C@@H]1CC[C@H]2O[C@]2(C)CC/C(=C/[C@H]([C@](CC(=O)C1)(C)O)O)/C(C)C InChI=1S/C20H34O4/c1-13(2)15-8-9-20(5)18(24-20)7-6-14(3)10-16(21)12-19(4,23)17(22)11-15/h11,13-14,17-18,22-23H,6-10,12H2,1-5H3/b15-11-/t14-,17-,18-,19-,20-/m1/s1 338.25 BXGC0036149 Vincoline C21H24N2O4 VFQFTNYONDVTDQ-UHFFFAOYSA-N COC(=O)C12OC(C3(C1)C=CCN1C3C3(C2Nc2c3cccc2)C(O)C1)C InChI=1S/C21H24N2O4/c1-12-19-8-5-9-23-10-15(24)21(17(19)23)13-6-3-4-7-14(13)22-16(21)20(11-19,27-12)18(25)26-2/h3-8,12,15-17,22,24H,9-11H2,1-2H3 368.17 5315221 BXGC0036150 Calycanthine C22H26N4 XSYCDVWYEVUDKQ-ZDNVTZCJSA-N CN1CC[C@@]23[C@]4([C@H]1Nc1c3cccc1)CCN([C@H]2Nc1c4cccc1)C InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20+,21+,22- 346.22 11035395 BXGC0036151 Epilotaustralin C11H19NO6 WEWBWVMTOYUPHH-UUFBCVLASA-N OC[C@H]1O[C@@H](O[C@](C#N)(CC)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11+/m1/s1 (2S)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile 261.12 185818 BXGC0036152 14-deoxyandrographoside C26H40O9 MEEPUSVTMHGIPC-MVGASCEISA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h9,16-22,24,27-31H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 496.27 44575270 CHEMBL482237 BXGC0036153 L-allo-threonine C4H9NO3 AYFVYJQAPQTCCC-HRFVKAFMSA-N C[C@@H]([C@@H](C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 (2S,3S)-2-azaniumyl-3-hydroxybutanoate 119.06 99289 ALO CHEMBL59238 BXGC0036154 (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-(1-piperidyl)non-2-en-1-one C21H29NO5 UEJKTNXAIXCFSD-RLPYETMNSA-N O[C@H](c1ccc2c(c1)OCO2)[C@@H](CCCC/C=C/C(=O)N1CCCCC1)O InChI=1S/C21H29NO5/c23-17(21(25)16-10-11-18-19(14-16)27-15-26-18)8-4-1-2-5-9-20(24)22-12-6-3-7-13-22/h5,9-11,14,17,21,23,25H,1-4,6-8,12-13,15H2/b9-5+/t17-,21-/m1/s1 (E,8R,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one 375.2 71579732 CHEMBL2347641 BXGC0036155 n.a C20H30O2 MLBYBBUZURKHAW-DFQSSKMNSA-N CC(C1=CC2=C(CC1)[C@@]1(C)CCC[C@@]([C@H]1CC2)(C)C(=O)O)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19+,20+/m0/s1 (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid 302.22 BXGC0036156 n.a C19H32O3 OFAZPSYXUKIJIK-DUZFWDLGSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C InChI=1S/C19H32O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16-,17+,18+,19-/m0/s1 308.24 BXGC0036157 3,5-Dimethylbenzaldehyde C9H10O NBEFMISJJNGCIZ-UHFFFAOYSA-N O=Cc1cc(C)cc(c1)C InChI=1S/C9H10O/c1-7-3-8(2)5-9(4-7)6-10/h3-6H,1-2H3 3,5-dimethylbenzaldehyde 134.07 34225 BXGC0036158 n.a C30H50O2 CEOBUARZMYTKDW-AWOYHKJGSA-N CC([C@@]1(C)CC[C@@H](O1)[C@H]1CC[C@@]2([C@@H]1CC[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C30H50O2/c1-19(2)30(8)18-12-22(32-30)20-11-16-28(6)21(20)9-10-24-27(5)15-14-25(31)26(3,4)23(27)13-17-29(24,28)7/h19-24H,9-18H2,1-8H3/t20-,21+,22+,23-,24-,27-,28+,29+,30+/m0/s1 442.38 BXGC0036159 3'-Hydroxyltectoridin C22H22O12 INKCIKXSWGFQIB-UDEBZQQRSA-N OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-21-13(33-22-20(30)19(29)17(27)14(6-23)34-22)5-12-15(18(21)28)16(26)9(7-32-12)8-2-3-10(24)11(25)4-8/h2-5,7,14,17,19-20,22-25,27-30H,6H2,1H3/t14-,17-,19+,20-,22-/m1/s1 3-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 101055346 BXGC0036160 Licoflavone A C20H18O4 HJGURBGBPIKRER-UHFFFAOYSA-N CC(=CCc1cc2c(=O)cc(oc2cc1O)c1ccc(cc1)O)C InChI=1S/C20H18O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-11,21-22H,4H2,1-2H3 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one 322.12 5319000 50325942 CHEMBL506929 BXGC0036161 n.a C54H92O22 YQKCHRBAJSATCG-FQEFZXCJSA-N OC[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@H](CO[C@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]( InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-5 1092.61 BXGC0036162 n.a C15H22O4 ARZSGVZNVGEBHV-AAPHMBFNSA-N O=C1OCC2=C1[C@@H](O)[C@H](C)[C@@H]1[C@H]([C@@H]2O)CC(C1)(C)C InChI=1S/C15H22O4/c1-7-8-4-15(2,3)5-9(8)13(17)10-6-19-14(18)11(10)12(7)16/h7-9,12-13,16-17H,4-6H2,1-3H3/t7-,8-,9-,12+,13+/m1/s1 266.15 BXGC0036163 Hosenkoside L C47H80O19 QOADBOAPJREKSC-QLZSSGTNSA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO)C)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O19/c1-22(16-48)25-8-13-47(21-61-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(65-42-38(35(56)33(54)27(18-50)64-42)66-40-36(57)31(52)24(51)19-60-40)44(3,28(43)9-12-46(29,45)5)20-62-41-37(58)34(55)32(53)26(17-49)63-41/h22-42,48-59H,6-21H2,1 (2R,3R,4S,5S,6R)-2-[[(1R,2S,2'S,4aR,4bR,6aS,7R,8S,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2'-[(2S)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b 948.53 10396107 BXGC0036164 n.a C18H16O7 ICTZCAHDGHPRQR-GOSISDBHSA-N CC(=O)C1=C(O)[C@@]2(C(=CC1=O)Oc1c2c(O)c(C)c(c1C(=O)C)O)C InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,22-24H,1-4H3/t18-/m1/s1 344.09 CHEMBL1454474 BXGC0036165 Cussosaponin E C59H96O26 RBHUUAYHMVGZHI-JNNCBHRDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C InChI=1S/C59H96O26/c1-23-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)22-77-49-46(74)42(70)47(29(20-61)80-49)83-50-43(71)39(67)35(63)25(3)78-50)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(36(64)27(62)21-76-5 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[( 1220.62 101190562 BXGC0036166 n.a C60H74O34 VNQMKDAIXQEVQA-IGMAITQRSA-N OC[C@@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)OC(=O InChI=1S/C60H74O34/c1-26(64)81-23-37-50(89-56-47(76)44(73)41(70)34(20-61)84-56)46(75)49(78)58(86-37)90-52-51(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)45(74)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31 1338.41 BXGC0036167 24,25-dihydroxyvitamin D C27H44O3 FCKJYANJHNLEEP-OIMXRAFZSA-N O[C@@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCC(C(O)(C)C)O)C)C)/C1 InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24+,25?,27-/m1/s1 (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol 416.33 12895043 BXGC0036168 Eucalmaidin C C25H34O12 LVNALXGIGSGQFA-TWASCSGLSA-N COc1cc(cc(c1O[C@@H]1O[C@H](COC(=O)C2=CC[C@@H](CC2)C(O)(C)C)[C@H]([C@@H]([C@H]1O)O)O)OC)C(=O)O InChI=1S/C25H34O12/c1-25(2,32)14-7-5-12(6-8-14)23(31)35-11-17-18(26)19(27)20(28)24(36-17)37-21-15(33-3)9-13(22(29)30)10-16(21)34-4/h5,9-10,14,17-20,24,26-28,32H,6-8,11H2,1-4H3,(H,29,30)/t14-,17+,18+,19-,20+,24-/m0/s1 3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid 526.21 44482056 CHEMBL1077863 BXGC0036169 Catharanthamine C47H56N4O9 MDXBGVAEQZSFTM-FUBURQDRSA-N COc1cc2N(C)C3C4(c2cc1[C@]1(C(=O)OC)c2[nH]c5c(c2CCN2C67C1OC(C6)(CC)CC7C2)cccc5)CCN1C4C([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 InChI=1S/C47H56N4O9/c1-8-42-23-27-24-51-19-15-29-28-13-10-11-14-32(28)48-35(29)46(40(53)57-6,39(60-42)45(27,51)25-42)31-21-30-33(22-34(31)56-5)49(4)37-44(30)17-20-50-18-12-16-43(9-2,36(44)50)38(59-26(3)52)47(37,55)41(54)58-7/h10-14,16,21-22,27,36-39,48,55 820.4 5315743 BXGC0036170 (1R,2S)-1-(4-Hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(1-propenyl)phenoxy]-1-propanol C20H24O5 WCFYXOLUODJLKB-YRBHPXEJSA-N C/C=C/c1ccc(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)C InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+/t13-,20-/m0/s1 4-[(1R,2S)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2-methoxyphenol 344.16 6545141 BXGC0036171 1-Oxo-7alpha-hydroxysitosterol C29H48O3 RUXQTPOFIWOKQP-SFBYTARZSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)C(=O)C[C@@H](C2)O)C InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)22-10-11-23-27-24(12-13-28(22,23)5)29(6)20(15-25(27)31)14-21(30)16-26(29)32/h15,17-19,21-25,27,30-31H,7-14,16H2,1-6H3/t18-,19-,21-,22-,23+,24+,25-,27+,28-,29+/m1/s1 (3R,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one 444.36 101712318 BXGC0036172 (?)-Alloprotolichesterinic acid C19H32O4 WZYZDHVPSZCEEP-IRXDYDNUSA-N CCCCCCCCCCCCC[C@@H]1OC(=O)C(=C)[C@@H]1C(=O)O InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17-/m0/s1 (2S,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid 324.23 71443326 BXGC0036173 Tetradecadienoic acid C14H24O2 WNLVXSRACLAFOL-AQASXUMVSA-N CCCCCCCCC/C=C/C=C/C(=O)O InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-13H,2-9H2,1H3,(H,15,16)/b11-10+,13-12+ (2E,4E)-tetradeca-2,4-dienoic acid 224.18 5312404 BXGC0036174 .beta.-Aromadendrene C15H24 ITYNGVSTWVVPIC-HVUVFQHFSA-N CC1CC[C@@H]2[C@@H]1[C@@H]1[C@@H](C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10?,11-,12-,13+,14-/m0/s1 (1aS,4aR,7aR,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 91753626 BXGC0036175 Homoaromoline C37H40N2O6 YJRWQNIRFXVBRB-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 608.29 99620 50241641 CHEMBL509855 BXGC0036176 Mukurozioside Ia C44H76O24 OAEIEZZFMUVSDP-HLBOORQDSA-N OC[C@H]1O[C@@H](O/C=C(/CC/C=C(/CCCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)O)O)C)\C)\C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C44H76O24/c1-17(9-7-11-18(2)15-59-43-38(33(55)28(50)23(13-45)64-43)67-41-35(57)31(53)26(48)21(5)62-41)10-8-12-19(3)16-60-44-39(68-42-36(58)32(54)27(49)22(6)63-42)37(29(51)24(14-46)65-44)66-40-34(56)30(52)25(47)20(4)61-40/h10,16,18,20-58H,7-9,11-1 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1E,5E)-11-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-1,5-dienoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S 988.47 11968776 BXGC0036177 dibutyl phthalate C16H22O4 DOIRQSBPFJWKBE-IUWMYWAXSA-N CCCCO[14C](=O)c1ccccc1[14C](=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3/i15+2,16+2 dibutyl benzene-1,2-dicarboxylate 278.15 171810 BXGC0036178 OLGUIN C18H22O9 WSMOXQBLJXEQNX-MGTBIXLTSA-N CC(=O)O[C@H]([C@@H](OC(=O)C)/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C)C InChI=1S/C18H22O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13-15,17-18H,1-4H3/b6-5+/t9-,13-,14-,15-,17-,18+/m0/s1 [(2R,3S)-2-[(2S,3S)-3-[(E,3S,4S)-3,4-diacetyloxypent-1-enyl]oxiran-2-yl]-6-oxo-2,3-dihydropyran-3-yl] acetate 382.13 102116886 BXGC0036179 1,3-Cyclopentadiene, 5,5-dimethyl-2-ethyl- C9H14 MEEFWEAXJLBAKY-UHFFFAOYSA-N CCC1=CC(C=C1)(C)C InChI=1S/C9H14/c1-4-8-5-6-9(2,3)7-8/h5-7H,4H2,1-3H3 2-ethyl-5,5-dimethylcyclopenta-1,3-diene 122.11 572140 BXGC0036180 garsubellin A C30H44O5 UWZUPSXSBAFYHU-CZDCCFESSA-N CC(=CCC1=C2O[C@@H](C[C@]32C[C@@H](C([C@@](C1=O)(C3=O)C(=O)C(C)C)(C)C)CC=C(C)C)C(O)(C)C)C InChI=1S/C30H44O5/c1-17(2)11-13-20-15-29-16-22(28(9,10)34)35-25(29)21(14-12-18(3)4)24(32)30(26(29)33,27(20,7)8)23(31)19(5)6/h11-12,19-20,22,34H,13-16H2,1-10H3/t20-,22-,29-,30-/m0/s1 484.32 11518692 CHEMBL3436364 BXGC0036181 (S)-3-Ethyl-5,6,7-Trimethoxyphthalide C13H16O5 IFZFGLFEHCJCMD-QMMMGPOBSA-N CC[C@@H]1OC(=O)c2c1cc(OC)c(c2OC)OC InChI=1S/C13H16O5/c1-5-8-7-6-9(15-2)11(16-3)12(17-4)10(7)13(14)18-8/h6,8H,5H2,1-4H3/t8-/m0/s1 (3S)-3-ethyl-5,6,7-trimethoxy-3H-2-benzofuran-1-one 252.1 25135574 CHEMBL450406 BXGC0036182 n.a C12H20O12 ZXJXQFVZRHATEK-ADTYGJGISA-N O=CO[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H20O12/c13-2-22-12-9(19)6(16)8(18)11(24-12)21-1-3-4(14)5(15)7(17)10(20)23-3/h2-12,14-20H,1H2/t3-,4+,5+,6-,7-,8-,9-,10-,11+,12+/m1/s1 356.1 BXGC0036183 GRANDILOBATIN B C20H32O3 IRGVGKNVASOSJW-FCECOGMUSA-N C[C@H]1CC/C(=C\[C@@H]2O[C@@]2(C)CC/C=C(/CC(=O)C1)\C)/C(O)(C)C InChI=1S/C20H32O3/c1-14-7-6-10-20(5)18(23-20)13-16(19(3,4)22)9-8-15(2)12-17(21)11-14/h7,13,15,18,22H,6,8-12H2,1-5H3/b14-7+,16-13+/t15-,18-,20-/m0/s1 320.24 24899405 CHEMBL483696 BXGC0036184 n.a C23H24O11 PJZYAXBUMUMREC-CZIXKKEKSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1c(OC)cccc1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-10-6-11(25)18-12(26)8-16(32-15(18)7-10)19-13(31-2)4-3-5-14(19)33-23-22(29)21(28)20(27)17(9-24)34-23/h3-8,17,20-25,27-29H,9H2,1-2H3/t17-,20-,21+,22-,23-/m0/s1 5-hydroxy-7-methoxy-2-[2-methoxy-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 476.13 46224885 CHEMBL592523 BXGC0036185 30-Hydroxygambogic acid C38H44O9 MNNVIONVHRRQPF-IPAPZNLXSA-N OC/C(=C/C[C@@]12OC([C@H]3[C@]41Oc1c(CC=C(C)C)c5O[C@@](C)(CCC=C(C)C)C=Cc5c(c1C(=O)C4=C[C@@H](C2=O)C3)O)(C)C)/C(=O)O InChI=1S/C38H44O9/c1-20(2)9-8-14-36(7)15-13-24-29(40)28-30(41)26-17-23-18-27-35(5,6)47-37(33(23)42,16-12-22(19-39)34(43)44)38(26,27)46-32(28)25(31(24)45-36)11-10-21(3)4/h9-10,12-13,15,17,23,27,39-40H,8,11,14,16,18-19H2,1-7H3,(H,43,44)/b22-12-/t23-,27+,36+ 644.3 102402042 BXGC0036186 bisabolol C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N CC(=CCCC(C1CCC(=CC1)C)(O)C)C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3 6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol 222.2 10586 BXGC0036187 8-hydroxysclerosporin C15H22O3 ZLYNIGWZDMTJTK-ZMJPVWNMSA-N CC1=C[C@H]2[C@@H](CC1)C(=C[C@H]([C@@H]2C(C)C)O)C(=O)O InChI=1S/C15H22O3/c1-8(2)14-11-6-9(3)4-5-10(11)12(15(17)18)7-13(14)16/h6-8,10-11,13-14,16H,4-5H2,1-3H3,(H,17,18)/t10-,11+,13-,14-/m1/s1 (3S,4R,4aS,8aR)-3-hydroxy-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid 250.16 45380214 CHEMBL1088469 BXGC0036188 Zingiberol C15H26O BOPIMTNSYWYZOC-ILWWEHDPSA-N C=C1CCC[C@]2(C1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13?,15-/m1/s1 2-[(2R,4aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol 222.2 5317270 BXGC0036189 n.a C20H22O7 DONJVJVFKRSFIY-KIOLQHCTSA-N O=C1O[C@H](C[C@]2([C@@H]1C[C@H](O)[C@]1([C@@H]2[C@@H]2C=C[C@@]1(O)C(=O)O2)C)C)c1cocc1 InChI=1S/C20H22O7/c1-18-8-13(10-4-6-25-9-10)26-16(22)11(18)7-14(21)19(2)15(18)12-3-5-20(19,24)17(23)27-12/h3-6,9,11-15,21,24H,7-8H2,1-2H3/t11-,12+,13-,14+,15-,18+,19+,20-/m1/s1 374.14 BXGC0036190 Cussoracoside F C31H48O12 YGCUCGLQSJKAIF-JHCBPQDYSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC(=O)[C@@]2(C)[C@@H](O)CC[C@@]3([C@@H]2CC[C@]24[C@H]3CC[C@H](C2)C(=C)C4)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H48O12/c1-15-10-30-9-6-18-28(2,19(30)5-4-16(15)11-30)8-7-20(33)29(18,3)27(38)43-25-23(36)22(35)21(34)17(42-25)12-40-26-24(37)31(39,13-32)14-41-26/h16-26,32-37,39H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20+,21-,22+,23-,24+,25+,26-,28-,29-,30-,31-/m1/s 612.31 102303560 BXGC0036191 Linarionoside A C19H34O7 UJRMJTIXXKZFGB-DGJKUZGGSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)CC[C@H](O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12-,14-,15-,16+,17-,18-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 374.23 11068789 BXGC0036192 niga-ichigoside F1 C36H58O11 WKKBYJLXSKPKSC-JVJIQXRHSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 16118969 CHEMBL449365 BXGC0036193 avenacin A 1 C55H83NO21 SYXUBXTYGFJFEH-UHFFFAOYSA-N OCC1OC(OC2C(OCC(C2O)OC2OC(CO)C(C(C2O)O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC3OC43C2(C)CC(C2(C4CC(C)(C=O)C(C2)OC(=O)c2ccccc2NC)C)O)C)C)C(C(C1O)O)O InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37( 1093.55 174808 BXGC0036194 n.a C47H71NO12 AHFHSIVCLPAESC-OZMQFGLUSA-N OC(=O)CC/C=C/[C@@H]1CC=C[C@@]2(O1)CC[C@]1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@H]1[C@@H](O2)C[C@]2(O1)NC[C@H](C[C@H]2C)C)O InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51- 841.5 BXGC0036195 3,5-dihydroxy-trans-stilbene-2-carboxylic acid C15H12O4 NYRISADACLJHMJ-VOTSOKGWSA-N Oc1cc(/C=C/c2ccccc2)c(c(c1)O)C(=O)O InChI=1S/C15H12O4/c16-12-8-11(14(15(18)19)13(17)9-12)7-6-10-4-2-1-3-5-10/h1-9,16-17H,(H,18,19)/b7-6+ 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoic acid 256.07 9813767 BXGC0036196 vergatic acid C30H46O4 IZWBODJDDBCDFA-DXEZAUPJSA-N O=C1C[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O)(C)C InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22-,27+,28+,29-,30-/m0/s1 (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 470.34 14489125 BXGC0036197 Baohuoside IV C32H38O14 OGPSRZIDJYCHPT-LITZXFSHSA-N CC(=CCc1c(O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C InChI=1S/C32H38O14/c1-12(2)5-10-17-19(44-31-26(40)24(38)21(35)13(3)42-31)11-18(34)20-23(37)30(46-32-27(41)25(39)22(36)14(4)43-32)28(45-29(17)20)15-6-8-16(33)9-7-15/h5-9,11,13-14,21-22,24-27,31-36,38-41H,10H2,1-4H3/t13-,14-,21+,22-,24+,25+,26+,27+,31-,32-/ 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 646.23 5321626 BXGC0036198 Eupteleasaponin IV C57H90O24 QTJBIADQSDPHSR-XNNLPEJOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(=C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H InChI=1S/C57H90O24/c1-23-11-16-57(52(70)71)18-17-55(7)26(27(57)19-23)9-10-32-54(6)14-13-33(53(4,5)31(54)12-15-56(32,55)8)77-48-42(69)44(29(60)22-73-48)79-51-46(81-49-39(66)36(63)34(61)24(2)74-49)41(68)45(30(20-58)76-51)80-50-40(67)37(64)43(25(3)75-50)78-4 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan- 1158.58 10630095 BXGC0036199 2-Methyldecalin C11H20 GREARFRXIFVLGB-UHFFFAOYSA-N CC1CCC2C(C1)CCCC2 InChI=1S/C11H20/c1-9-6-7-10-4-2-3-5-11(10)8-9/h9-11H,2-8H2,1H3 2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene 152.16 94249 BXGC0036200 Isomangiferolic acid C29H46O3 DTTABXYTKOKPLZ-CBDJGDSWSA-N C/C(=C/CCC(C1CCC2[C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CC[C@H](C2(C)C)O)C)/C(=O)O InChI=1S/C29H46O3/c1-18(7-6-8-19(2)25(31)32)20-9-10-21-22-11-12-23-26(3,4)24(30)13-14-29(23)17-28(22,29)16-15-27(20,21)5/h8,18,20-24,30H,6-7,9-17H2,1-5H3,(H,31,32)/b19-8-/t18?,20?,21?,22?,23?,24-,27-,28+,29-/m1/s1 442.34 5318598 BXGC0036201 D-Epigalbacin C20H20O5 QFUXQRHAJWXPGP-YLYZPZNOSA-N C[C@@H]1[C@H](O[C@@H]([C@@H]1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12+,19-,20-/m0/s1 5-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 340.13 12310041 50392850 CHEMBL2151191 BXGC0036202 6-Methoxywogonin C17H14O6 RBVYFSLWUBLPMG-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccccc1 InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)17(22-2)14(16)20/h3-8,19-20H,1-2H3 5,7-dihydroxy-6,8-dimethoxy-2-phenylchromen-4-one 314.08 11609345 CHEMBL495722 BXGC0036203 nitidine C21H18NO4 KKMPSGJPCCJYRV-UHFFFAOYSA-N COc1cc2c[n+](C)c3c(c2cc1OC)ccc1c3cc2OCOc2c1 InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium 348.12 4501 50017566 CHEMBL176008 BXGC0036204 n.a C16H24O13S QDAWOIKUWDZURL-CLTNYIICSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H](S(=O)(=O)O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O13S/c1-2-6-7(3-10(18)30(24,25)26)8(14(22)23)5-27-15(6)29-16-13(21)12(20)11(19)9(4-17)28-16/h2,5-7,9-13,15-21H,1,3-4H2,(H,22,23)(H,24,25,26)/t6-,7+,9-,10+,11-,12+,13-,15+,16+/m1/s1 456.09 BXGC0036205 Trichloroicosylsilane C20H41Cl3Si JIWLOZPAQDZWQN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl InChI=1S/C20H41Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21,22)23/h2-20H2,1H3 trichloro(icosyl)silane 414.2 87771 BXGC0036206 n.a C15H26O3 JTBNZIAFHYRYHZ-DELIOSKOSA-N OCC/C(=C/[C@H](/C=C(/CCC=C(C)C)\C)O)/CO InChI=1S/C15H26O3/c1-12(2)5-4-6-13(3)9-15(18)10-14(11-17)7-8-16/h5,9-10,15-18H,4,6-8,11H2,1-3H3/b13-9+,14-10-/t15-/m0/s1 254.19 BXGC0036207 1,5-dihydroxy-6,7-dimethoxyxanthone C15H12O6 HJFHTGGYJGLTDE-UHFFFAOYSA-N COc1cc2c(c(c1OC)O)oc1c(c2=O)c(O)ccc1 InChI=1S/C15H12O6/c1-19-10-6-7-12(17)11-8(16)4-3-5-9(11)21-14(7)13(18)15(10)20-2/h3-6,16,18H,1-2H3 1,5-dihydroxy-6,7-dimethoxyxanthen-9-one 288.06 101631689 BXGC0036208 n.a C15H14O7 UVDNRKMZMPBBTJ-ZFWWWQNUSA-N Oc1cc2O[C@H]([C@H](Cc2c(c1)O)O)c1cc(O)c(cc1O)O InChI=1S/C15H14O7/c16-6-1-9(17)7-3-13(21)15(22-14(7)2-6)8-4-11(19)12(20)5-10(8)18/h1-2,4-5,13,15-21H,3H2/t13-,15-/m0/s1 306.07 BXGC0036209 n.a C14H20O3 BXCOPPIWRBSTTE-CQSZACIVSA-N CC(=O)CCC[C@]1(C)CCC(=CC1=O)C(=O)C InChI=1S/C14H20O3/c1-10(15)5-4-7-14(3)8-6-12(11(2)16)9-13(14)17/h9H,4-8H2,1-3H3/t14-/m1/s1 236.14 BXGC0036210 n.a C22H22O8 UGKOGWUDRSXQOZ-KUHUBIRLSA-N COc1cc(cc(c1O)OC)[C@H]([C@@H]1COC(=O)C1=C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H22O8/c1-11-14(9-28-22(11)24)19(12-5-15(25-2)20(23)16(6-12)26-3)13-7-17(27-4)21-18(8-13)29-10-30-21/h5-8,14,19,23H,1,9-10H2,2-4H3/t14-,19+/m1/s1 414.13 BXGC0036211 narirutin C27H32O14 HXTFHSYLYXVTHC-AJHDJQPGSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 580.18 442431 CHEMBL446246 BXGC0036212 2,4-Bis(1-phenylethyl)phenol C22H22O RCFAHSGZAAFQJH-UHFFFAOYSA-N CC(c1ccc(c(c1)C(c1ccccc1)C)O)c1ccccc1 InChI=1S/C22H22O/c1-16(18-9-5-3-6-10-18)20-13-14-22(23)21(15-20)17(2)19-11-7-4-8-12-19/h3-17,23H,1-2H3 2,4-bis(1-phenylethyl)phenol 302.17 102877 CHEMBL252313 BXGC0036213 n.a C15H24O4 LBKYKMRIFPZXPI-XFRGYXEISA-N COC(=O)CC[C@@H](C(C)C)/C=C/1\C(=O)CC[C@]1(C)O InChI=1S/C15H24O4/c1-10(2)11(5-6-14(17)19-4)9-12-13(16)7-8-15(12,3)18/h9-11,18H,5-8H2,1-4H3/b12-9+/t11-,15+/m1/s1 268.17 BXGC0036214 n.a C20H28O4 VVURZXYIXNNJCG-KOIKSQSCSA-N CC(=O)OCCCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10-/t19-,20+/m1/s1 [(9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate 332.2 11652871 50250299 CHEMBL490698 BXGC0036215 1-hydroxybaccatin I C32H44O14 LUTPIRPNUNHFEV-MBMCFSISSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32+/m0/s1 652.27 14466616 CHEMBL420772 BXGC0036216 CEMLAYQDMWFPDU-SMVYYTPKSA-N C19H30O3 CEMLAYQDMWFPDU-SMVYYTPKSA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12+,13-,14-,16-,17+,18-,19-/m0/s1 (3R,5S,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one 306.22 10125601 BXGC0036217 n.a C36H40O17 TVWSTEITDYJUBB-BNEOTGITSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)COC(=O)/C=C/c2cc(O)c3c(c2)[C@@H](CO)[C@@H](O3)c2cc(OC)c(c(c2)OC)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H40O17/c1-47-23-9-17(10-24(48-2)28(23)41)32-20(11-37)19-7-15(8-22(39)33(19)52-32)3-6-26(40)49-13-16-4-5-18-21(34(45)46)14-50-35(27(16)18)53-36-31(44)30(43)29(42)25(12-38)51-36/h3-4,6-10,14,18,20,25,27,29-32,35-39,41-44H,5,11-13H2,1-2H3,(H,45,4 744.23 BXGC0036218 n.a C30H48O3 CYHOTEDWAOHQLA-FBXNKIIPSA-N CC([C@H]1CCC2([C@]1(C)CCC13C2CCC2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19?,21-,22?,23?,24+,27-,28?,29-,30?/m1/s1 456.36 5319260 BXGC0036219 Cupressuflavone-7-methyl ether C31H20O10 TXGMSHTWMBVGQZ-UHFFFAOYSA-N COc1cc(O)c2c(c1c1c(O)cc(c3c1oc(cc3=O)c1ccc(cc1)O)O)oc(cc2=O)c1ccc(cc1)O InChI=1S/C31H20O10/c1-39-25-13-22(38)27-21(37)12-24(15-4-8-17(33)9-5-15)41-31(27)29(25)28-19(35)10-18(34)26-20(36)11-23(40-30(26)28)14-2-6-16(32)7-3-14/h2-13,32-35,38H,1H3 5,7-dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-2-(4-hydroxyphenyl)chromen-4-one 552.11 102115497 BXGC0036220 n.a C40H54O24 DVJZEAVOEKCUCL-MWCVSVSVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C=Cc3ccc(c(c3)O)O)[C@@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]2O[C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H54O24/c1-15-26(48)29(51)32(54)37(59-15)58-14-24-34(62-25(47)7-4-16-2-5-18(42)20(44)10-16)35(63-39-33(55)30(52)28(50)23(12-41)60-39)36(64-38-31(53)27(49)22(46)13-57-38)40(61-24)56-9-8-17-3-6-19(43)21(45)11-17/h2-7,10-11,15,22-24,26-46,48-55H,8 918.3 BXGC0036221 7,3'-Dihydroxy-4'-methoxy-8-methylflavan C17H18O4 XVHKLOFEZNFSRF-HNNXBMFYSA-N COc1ccc(cc1O)[C@@H]1CCc2c(O1)c(C)c(cc2)O InChI=1S/C17H18O4/c1-10-13(18)6-3-11-4-7-15(21-17(10)11)12-5-8-16(20-2)14(19)9-12/h3,5-6,8-9,15,18-19H,4,7H2,1-2H3/t15-/m0/s1 (2S)-2-(3-hydroxy-4-methoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol 286.12 442358 BXGC0036222 8-Deacetylyunaconitine C33H47NO10 DHVYLCVNTWPXSI-XKZPYEFZSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H](C2)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,30+,31+,32- 617.32 101938470 BXGC0036223 n.a C15H15NO3 KPQVKOCVRRAGSW-UHFFFAOYSA-N COc1c2cc(oc2nc2c1cccc2)C(O)(C)C InChI=1S/C15H15NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-8,17H,1-3H3 257.11 BXGC0036224 1-asarinine C20H18O6 PEYUIKBAABKQKQ-NRFVGKODSA-N C1Oc2c(O1)cc(cc2)C1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20?/m0/s1 5-[(3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole 354.11 102004873 BXGC0036225 n.a C22H20O12 LICDTJULNIJVSG-JQGNDHQNSA-N COc1cc2c(=O)oc3c4c2c(c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)oc(=O)c4cc(c3O)OC InChI=1S/C22H20O12/c1-6-13(23)15(25)16(26)22(31-6)34-17-10(30-3)5-8-12-11-7(21(28)33-19(12)17)4-9(29-2)14(24)18(11)32-20(8)27/h4-6,13,15-16,22-26H,1-3H3/t6-,13-,15+,16-,22+/m0/s1 476.1 BXGC0036226 (S)-cyclamen aldehyde C13H18O ZFNVDHOSLNRHNN-NSHDSACASA-N O=C[C@H](Cc1ccc(cc1)C(C)C)C InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3/t11-/m0/s1 (2S)-2-methyl-3-(4-propan-2-ylphenyl)propanal 190.14 40152682 BXGC0036227 n.a C25H28O6 XCIRMVJXNNMDAI-FERLCFGISA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)/C=C/C(C)C)O)c1ccc(cc1O)O)C InChI=1S/C25H28O6/c1-13(2)5-8-17-23(29)18(9-6-14(3)4)25-22(24(17)30)20(28)12-21(31-25)16-10-7-15(26)11-19(16)27/h5-8,10-11,13,21,26-27,29-30H,9,12H2,1-4H3/b8-5+/t21-/m0/s1 424.19 BXGC0036228 Neoisoengeletin C21H22O10 VQUPQWGKORWZII-GVKLZSCFSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19-,20-,21-/m0/s1 (2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 434.12 101502357 BXGC0036229 Saussureosides B C19H30O8 XSVHCRJRFKFCSN-MMNBODBLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CC(C(=C2C)/C=C/C(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)17(12(22)7-19(11,3)4)27-18-16(25)15(24)14(23)13(8-20)26-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13+,14+,15-,16+,17+,18-/m0/s1 (E)-4-[(3R,4S)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one 386.19 11567211 BXGC0036230 n.a C30H48O PEBXFOSFPJRLMA-MJNUOZQOSA-N CCC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C)CC InChI=1S/C30H48O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11-12,21-22,24,26-28,31H,3,7-10,13-19H2,1-2,4-6H3/t21-,22-,24+,26-,27+,28+,29+,30-/m1/s1 424.37 BXGC0036231 n.a C19H26Br2O5 FUPATMDWGLYFMG-KCTCFGGDSA-N CC(=O)O[C@H]([C@@H]1CC=CC[C@@H](O1)[C@H](CC)Br)C[C@@H](C=C=CBr)OC(=O)C InChI=1S/C19H26Br2O5/c1-4-16(21)17-9-5-6-10-18(26-17)19(25-14(3)23)12-15(8-7-11-20)24-13(2)22/h5-6,8,11,15-19H,4,9-10,12H2,1-3H3/t7-,15-,16+,17-,18+,19+/m1/s1 492.01 BXGC0036232 Euphoscopin B C33H42O9 JDXJTMWWGZXTGE-FVSNMVKCSA-N CC(=O)O[C@@H]1[C@H](C)/C=C\C(C)(C)C(=O)C[C@H](/C(=C\[C@@H]2[C@]1(OC(=O)C)C[C@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)C InChI=1S/C33H42O9/c1-19-14-15-32(7,8)28(37)17-27(39-22(4)34)20(2)16-26-29(41-31(38)25-12-10-9-11-13-25)21(3)18-33(26,42-24(6)36)30(19)40-23(5)35/h9-16,19,21,26-27,29-30H,17-18H2,1-8H3/b15-14-,20-16-/t19-,21-,26+,27-,29+,30-,33-/m1/s1 [(1S,2R,3aR,4R,5R,6Z,11R,12Z,13aS)-3a,4,11-triacetyloxy-2,5,8,8,12-pentamethyl-9-oxo-1,2,3,4,5,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate 582.28 90477420 BXGC0036233 ptaquiloside C20H30O8 GPHSJPVUEZFIDE-VGFVQWJBSA-N OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)C3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17+,18+,20-/m1/s1 (2R,3aR,7S)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one 398.19 53297436 BXGC0036234 Triptersinin J C29H34O13 CSQQRQHTRPQIJM-LNTHSHFBSA-N CC(=O)OC[C@]12[C@H](CC[C@]([C@@]32OC([C@H]([C@H]([C@H]1OC(=O)c1cocc1)O)[C@H]3OC(=O)c1cocc1)(C)C)(C)O)OC(=O)C InChI=1S/C29H34O13/c1-15(30)38-14-28-19(39-16(2)31)6-9-27(5,35)29(28)22(40-24(33)17-7-10-36-12-17)20(26(3,4)42-29)21(32)23(28)41-25(34)18-8-11-37-13-18/h7-8,10-13,19-23,32,35H,6,9,14H2,1-5H3/t19-,20+,21+,22+,23+,27-,28-,29-/m0/s1 590.2 71524363 CHEMBL2335699 BXGC0036235 sanshool C18H27NO KVUKDCFEXVWYBN-JDXPBYPHSA-N C/C=C/C=C/C=C\CC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+ (2E,4E,8Z,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide 273.21 6440615 BXGC0036236 songorine C22H31NO3 CBOSLVQFGANWTL-UHFFFAOYSA-N CCN1CC2(C)CCC(C34C1C(CC23)C12C4CC(=O)C(C1)C(=C)C2O)O InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3 357.23 120706 BXGC0036237 n.a C20H24O10 SQOJOAFXDQDRGF-IRUSWGHASA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@@]4([C@H]2O)[C@@H](OC3=O)C[C@H]([C@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8+,9+,10+,11+,15+,17-,18-,19-,20-/m1/s1 424.14 BXGC0036238 n.a C29H44O9 WPVGSIBYLZQSIK-UQAFLLMWSA-N OC[C@]12CC[C@@H](C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17-,18-,19+,20-,21-,23+,24+,25-,26-,27+,28+,29-/m0/s1 536.3 BXGC0036239 n.a C24H32O5S DZIJJEZRPMYRRP-DKYQICBRSA-N CS/C=C\C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)/C(=C\C)/C)c1c(C2)occ1C InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10-,14-7-/t16-,17+,18-,22+,24+/m0/s1 [(4S,4aS,5R,6S,8aR)-3,4a,5-trimethyl-6-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 432.2 21602833 BXGC0036240 23-(3,4-Dihydroxycinnamoyloxy)oleana-12-ene-3beta,28-diol C39H56O6 DYOQDMIWQJGRQY-YIEOTUJOSA-N OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)COC(=O)/C=C/c1ccc(c(c1)O)O)O)(C)C InChI=1S/C39H56O6/c1-34(2)17-19-39(23-40)20-18-37(5)26(27(39)22-34)9-11-31-35(3)15-14-32(43)36(4,30(35)13-16-38(31,37)6)24-45-33(44)12-8-25-7-10-28(41)29(42)21-25/h7-10,12,21,27,30-32,40-43H,11,13-20,22-24H2,1-6H3/b12-8+/t27-,30+,31+,32-,35-,36-,37+,38+,3 [(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 620.41 10603919 CHEMBL501024 BXGC0036241 n.a C18H30O8 WDBFTGFPZVHCGN-SIZPPOSZSA-N CC/C=C\C[C@@H]1CC[C@@H]([C@H]1CC(=O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C18H30O8/c1-2-3-4-5-10-6-7-12(11(10)8-14(20)21)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3-/t10-,11+,12+,13-,15-,16+,17+,18+/m1/s1 374.19 BXGC0036242 Tenuifoliose N C63H78O36 BEIREEVQRMGGTG-NBKBWZCNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)C)OC(=O)/C=C/c2ccc(c(c2)OC)O)COC(=O)C)O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O) InChI=1S/C63H78O36/c1-27(67)85-24-40-52(88-29(3)69)54(94-59-49(79)47(77)44(74)37(21-64)89-59)51(81)61(91-40)95-55-53(93-43(73)18-14-31-12-16-34(71)36(20-31)84-5)41(25-86-28(2)68)92-62(56(55)96-60-50(80)48(78)45(75)38(22-65)90-60)99-63(26-87-42(72)17-13-30 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[( 1410.43 9989098 BXGC0036243 2''-O-Galloylorientin C28H24O15 KVXWWRLZEGVWRD-OQHNQDISSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C28H24O15/c29-8-19-23(38)24(39)27(43-28(40)10-4-16(35)22(37)17(36)5-10)26(42-19)21-14(33)6-13(32)20-15(34)7-18(41-25(20)21)9-1-2-11(30)12(31)3-9/h1-7,19,23-24,26-27,29-33,35-39H,8H2/t19-,23-,24+,26+,27-/m1/s1 [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 600.11 10897308 BXGC0036244 n.a C29H48O3 MOIWXUZVOAWCDV-OHUQFRPVSA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](OO)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)32-31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20+,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1 444.36 BXGC0036245 Veranisatin A C16H22O8 LXPKORXZVZPYLY-IUNQKKBYSA-N COC[C@]1(O)[C@@H]2OC(=O)[C@@H]([C@@]3(C2)[C@]([C@@]21COC2=O)(O)CC[C@H]3C)O InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3/t8-,9-,10+,13+,14+,15+,16-/m1/s1 342.13 9997459 BXGC0036246 madecassoside C48H78O20 BNMGUJRJUUDLHW-CIZDPPTDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aR,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydr 974.51 45356919 BXGC0036247 n.a C31H38O7 JPYYWXPAHJBKJX-MTJPXPFWSA-N CC(=O)O[C@H]1C(=C)CC[C@H]2[C@@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24-,25-,26-,27-,31+/m0/s1 522.26 BXGC0036248 Demethylcephalotaxinone C17H19NO4 KINRRIROEVZHGD-UHFFFAOYSA-N O=C1CC23C(C1O)c1cc4OCOc4cc1CCN3CCC2 InChI=1S/C17H19NO4/c19-12-8-17-3-1-4-18(17)5-2-10-6-13-14(22-9-21-13)7-11(10)15(17)16(12)20/h6-7,15-16,20H,1-5,8-9H2 301.13 5316516 BXGC0036249 Feroxin A C17H24O8 OFPJQOYOGGSWNY-UHFFFAOYSA-N OCC1OC(OC2CC(C)c3c(C2)cc(cc3O)O)C(C(C1O)O)O InChI=1S/C17H24O8/c1-7-2-10(4-8-3-9(19)5-11(20)13(7)8)24-17-16(23)15(22)14(21)12(6-18)25-17/h3,5,7,10,12,14-23H,2,4,6H2,1H3 2-[(5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 356.15 5317339 BXGC0036250 n.a C10H20N2O4 UCMBTWUJUWRKNW-NXEZZACHSA-N OCCN1CCO[C@@H]1[C@H]1OCCN1CCO InChI=1S/C10H20N2O4/c13-5-1-11-3-7-15-9(11)10-12(2-6-14)4-8-16-10/h9-10,13-14H,1-8H2/t9-,10-/m1/s1 232.14 BXGC0036251 hexamethylbenzene C12H18 YUWFEBAXEOLKSG-UHFFFAOYSA-N Cc1c(C)c(C)c(c(c1C)C)C InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3 1,2,3,4,5,6-hexamethylbenzene 162.14 6908 CHEMBL16347 BXGC0036252 Saussureamine A C20H29NO4 PTMPZOZMKYWVLH-VJLLHIAYSA-N C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)[C@H](CN1CCC[C@H]1C(=O)O)C(=O)O2)/C InChI=1S/C20H29NO4/c1-13-5-3-6-14(2)11-18-15(9-8-13)16(20(24)25-18)12-21-10-4-7-17(21)19(22)23/h5,11,15-18H,3-4,6-10,12H2,1-2H3,(H,22,23)/b13-5+,14-11+/t15-,16-,17-,18+/m0/s1 (2S)-1-[[(3R,3aS,6E,10E,11aS)-6,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid 347.21 10427798 CHEMBL3220828 BXGC0036253 Triptotriterpenic acid C C30H48O4 IWVWTVWLRSUYNC-DBSCHLRWSA-N OC(=O)[C@@H]1CC(O)[C@]2([C@@H]([C@H]1C)C1=CCC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21?,22-,23?,24-,27-,28-,29?,30+/m0/s1 (1R,2R,4aR,6bR,10S,12aR,14bS)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid 472.36 5322146 BXGC0036254 Salaspermic Acid C30H48O4 ZXENWDWQTWYUGY-RFBMWCEQSA-N C[C@H]1[C@@]2(O)CC[C@@H]3[C@@]1(CC[C@H]1[C@@]3(C)CC[C@@]3([C@]1(C)CC[C@@]1([C@H]3C[C@](CC1)(C)C(=O)O)C)C)CO2 InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30-/m1/s1 472.36 44576111 50377911 CHEMBL483649 BXGC0036255 Thr-His C10H16N4O4 WXVIGTAUZBUDPZ-DTLFHODZSA-N N[C@H](C(=N[C@H](C(=O)O)Cc1[nH]cnc1)O)[C@H](O)C InChI=1S/C10H16N4O4/c1-5(15)8(11)9(16)14-7(10(17)18)2-6-3-12-4-13-6/h3-5,7-8,15H,2,11H2,1H3,(H,12,13)(H,14,16)(H,17,18)/t5-,7+,8+/m1/s1 (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid 256.12 9943049 CHEMBL2370581 BXGC0036256 n.a C39H62O12 UPNUGXGHDWZCLI-NOOOHJCFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3CC[C@H]3[C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-23-6-7-27-37(4)12-10-22(14-21(37)9-11-38(27,5)24(23)15-25(28)51-39)48-36-34(32(44)30(42)26(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h9,18-20,22-36,40-45H,6-8,10-17H2,1-5H3/t18-,19+,20-,22+,23+,24-,25 722.42 23304979 BXGC0036257 Cryptomerin A C31H20O10 JLHZOLWNLOEMKU-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O InChI=1S/C31H20O10/c1-38-18-6-2-15(3-7-18)25-13-22(35)29-27(41-25)14-23(36)31(30(29)37)39-19-8-4-16(5-9-19)24-12-21(34)28-20(33)10-17(32)11-26(28)40-24/h2-14,32-33,36-37H,1H3 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one 552.11 5316144 BXGC0036258 n.a C48H78O20 OAFYYFCLWIEHGB-VVTJSXBHSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@H](C3)[C@H]3CC=C4[C@]([C@@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O20/c1-20(18-62-43-40(58)38(56)35(53)30(17-49)64-43)10-13-48(60-7)21(2)33-29(68-48)16-28-26-9-8-24-14-25(51)15-32(47(24,6)27(26)11-12-46(28,33)5)66-45-42(39(57)36(54)31(65-45)19-61-23(4)50)67-44-41(59)37(55)34(52)22(3)63-44/h8,20-22,25-45,4 974.51 BXGC0036259 fumaramidmycin C12H12N2O3 RPPKWABVORYKHA-VOTSOKGWSA-N O=C(Cc1ccccc1)N=C(/C=C/C(=N)O)O InChI=1S/C12H12N2O3/c13-10(15)6-7-11(16)14-12(17)8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,15)(H,14,16,17)/b7-6+ (E)-N'-(2-phenylacetyl)but-2-enediamide 232.08 5970690 BXGC0036260 Valeric anhydride C10H18O3 DUCKXCGALKOSJF-UHFFFAOYSA-N CCCCC(=O)OC(=O)CCCC InChI=1S/C10H18O3/c1-3-5-7-9(11)13-10(12)8-6-4-2/h3-8H2,1-2H3 pentanoyl pentanoate 186.13 74959 BXGC0036261 zhepeiresinol C14H16O6 AUXYOVQIZNPKSO-MWODSPESSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1COC2=O InChI=1S/C14H16O6/c1-17-10-3-7(4-11(18-2)12(10)15)13-8-5-20-14(16)9(8)6-19-13/h3-4,8-9,13,15H,5-6H2,1-2H3/t8-,9-,13+/m0/s1 (3S,3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one 280.09 192547 CHEMBL461277 BXGC0036262 chakasaponin I C59H92O26 PJXRLTHWHNMGKR-AKJHPESDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C/C)/C)CO InChI=1S/C59H92O26/c1-11-24(2)49(75)85-46-47(78-25(3)62)59(23-61)27(18-54(46,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)65)80-53-45(84-51-40(71)38(69)37(68)30(20-60)79-51)42(41(72)43(82-53)48(73)74)81-52-44(36(67)29(64)22-7 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)- 1216.59 56672267 CHEMBL1835848 BXGC0036263 Presenegenin C30H46O7 VGTALXLMFZXQSK-SORNOFNASA-N OC[C@@]12CC[C@@]3([C@H](C1=CCC1[C@@]2(C)CCC2[C@]1(C)C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O)O)CC(CC3)(C)C)C(=O)O InChI=1S/C30H46O7/c1-25(2)10-11-29(24(36)37)12-13-30(16-31)17(18(29)14-25)6-7-20-26(3)15-19(32)22(33)28(5,23(34)35)21(26)8-9-27(20,30)4/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/t18-,19-,20?,21?,22-,26+,27+,28-,29-,30-/m0/s1 (2S,3R,4S,6aR,6bR,8aS,12aS,14bR)-2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 518.32 44202123 CHEMBL1520610 BXGC0036264 n.a C20H24O7 XVDQKHDMHUCVRG-XILXKLAISA-N C/C=C(/C(=O)O[C@@]12CC=C([C@@H]1[C@H]1OC(=O)[C@H]([C@@H]1C(=O)[C@@H]1[C@@]2(C)O1)C)CO)\C InChI=1S/C20H24O7/c1-5-9(2)17(23)27-20-7-6-11(8-21)13(20)15-12(10(3)18(24)25-15)14(22)16-19(20,4)26-16/h5-6,10,12-13,15-16,21H,7-8H2,1-4H3/b9-5+/t10-,12+,13+,15-,16+,19+,20-/m0/s1 376.15 BXGC0036265 verrucosidin C24H32O6 JSVLNARHSWZARV-FOOXNAEUSA-N COc1c(C)c(oc(=O)c1C)[C@]1(C)O[C@H]1/C(=C/C(=C/[C@]1(C)O[C@@H]([C@@]2([C@H]1O2)C)C)/C)/C InChI=1S/C24H32O6/c1-12(11-22(6)21-23(7,30-21)16(5)28-22)10-13(2)18-24(8,29-18)19-14(3)17(26-9)15(4)20(25)27-19/h10-11,16,18,21H,1-9H3/b12-11+,13-10+/t16-,18+,21+,22+,23-,24-/m1/s1 4-methoxy-3,5-dimethyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1R,2R,4S,5S)-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one 416.22 6437365 CHEMBL512656 BXGC0036266 n.a C17H16N2O5 WIKPMELCZRXISE-UHFFFAOYSA-N COC(=O)c1c(OC)c(OC)c(c2c1nc1ccccc1n2)OC InChI=1S/C17H16N2O5/c1-21-14-11(17(20)24-4)12-13(15(22-2)16(14)23-3)19-10-8-6-5-7-9(10)18-12/h5-8H,1-4H3 methyl 2,3,4-trimethoxyphenazine-1-carboxylate 328.11 21856881 BXGC0036267 CYCLOPROTOBUXINE C C27H48N2 PLKVWYPBRRRIQG-QGSMACLHSA-N CN[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](N(C)C)C)C InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1 400.38 265756 CHEMBL1976863 BXGC0036268 tecomine C11H17NO QGCAKXUASFKRJA-NRPADANISA-N CN1C[C@H](C)C2=CC(=O)[C@H]([C@@H]2C1)C InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/t7-,8-,10-/m0/s1 (4R,7S,7aS)-2,4,7-trimethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[c]pyridin-6-one 179.13 442553 BXGC0036269 n.a C24H42N2 ZUKZAQFFEBCYLE-JPEVTHOXSA-N CN([C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC[C@]23[C@@H]1CC[C@@H]3[C@@H](N(C2)C)C)C)C InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17-,18+,19-,20+,21+,22+,23-,24-/m0/s1 358.33 BXGC0036270 Tigogenin C27H44O3 GMBQZIIUCVWOCD-GTGHUROTSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3)O)C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 416.33 156577 BXGC0036271 n.a C22H30O5 XDBVTCDGDQLEKG-QLEMLULZSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,25H,7-10H2,1-6H3/t13-,14+,22+/m1/s1 374.21 CHEMBL516119 BXGC0036272 n.a C38H68O2 QWDPHFMXASHCRF-QRODQEMVSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C InChI=1S/C38H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h8-9,11-12,14-15,32,34-36H,7,10,13,16-31,33H2,1-6H3/b9-8-,12-11-,15-14-,37-32+/t35-,36-/m1/s1 556.52 BXGC0036273 Geissoschizine methyl ether C22H26N2O3 VAMJZLUOKJRHOW-XEASWFAXSA-N CO/C=C(/[C@H]1C[C@@H]2N(C/C/1=C/C)CCc1c2[nH]c2c1cccc2)\C(=O)OC InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13,17,20,23H,9-12H2,1-3H3/b14-4-,18-13-/t17-,20-/m0/s1 methyl (Z)-2-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 366.19 6443046 BXGC0036274 n.a C22H31NO2 ZIVGXIAJOZYVLD-RQMTUJCISA-N O=C1CC[C@]23[C@H]([C@@H]1CCc1cc(O)ccc1C)CC[C@@H]3[C@@H](N(C2)C)C InChI=1S/C22H31NO2/c1-14-4-6-17(24)12-16(14)5-7-18-20-9-8-19-15(2)23(3)13-22(19,20)11-10-21(18)25/h4,6,12,15,18-20,24H,5,7-11,13H2,1-3H3/t15-,18-,19+,20-,22-/m0/s1 341.24 BXGC0036275 (8Z,11Z)-Heptadecadienal C17H30O JEBIMSVVDVTZIY-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCC=O InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6-,10-9- (8Z,11Z)-heptadeca-8,11-dienal 250.23 6430322 BXGC0036276 Cappariloside B C22H28N2O11 YWQNATCXFBWYHU-KWOKUELKSA-N N#CCc1c[nH]c2c1c(ccc2)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile 496.17 11972305 BXGC0036277 Chamaeflavone A C32H26O10 BFPJOJFVZXWMSM-CKROWEISSA-N COc1ccc(cc1)[C@@H]1Oc2cc(OC)cc(c2C(=O)[C@H]1[C@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C32H26O10/c1-39-19-9-5-16(6-10-19)32-28(30(38)26-22(36)13-20(40-2)14-24(26)42-32)27-29(37)25-21(35)11-18(34)12-23(25)41-31(27)15-3-7-17(33)8-4-15/h3-14,27-28,31-36H,1-2H3/t27-,28-,31+,32+/m1/s1 (2R,3S)-5,7-dihydroxy-3-[(2R,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 570.15 71712662 CHEMBL2375491 BXGC0036278 n.a C16H12O6 ULCDOGSRNNZQBB-UHFFFAOYSA-O Cc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O InChI=1S/C16H12O6/c1-7-2-10(17)9-6-13(20)16(22-14(9)3-7)8-4-11(18)15(21)12(19)5-8/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1 302.08 BXGC0036279 Prenylpiperitol C25H28O6 WXYFFRZGPDZASV-QKFIJCJASA-N COc1cc(ccc1OCC=C(C)C)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24+,25+/m0/s1 5-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole 424.19 91884985 BXGC0036280 Silvestrol C34H38O13 GVKXFVCXBFGBCD-QKDMMWSPSA-N OC[C@H]([C@H]1CO[C@H]([C@@H](O1)Oc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H]([C@@H]([C@H]3c1ccccc1)C(=O)OC)O)c1ccc(cc1)OC)OC)O InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31-,32-,33+,34+/ methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 654.23 11787114 50335583 CHEMBL555196 BXGC0036281 4-(4'-Hydroxybenzyloxy)benzyl methyl ether C15H16O3 JMZZLVBQLUTYJA-UHFFFAOYSA-N COCc1ccc(cc1)OCc1ccc(cc1)O InChI=1S/C15H16O3/c1-17-10-12-4-8-15(9-5-12)18-11-13-2-6-14(16)7-3-13/h2-9,16H,10-11H2,1H3 4-[[4-(methoxymethyl)phenoxy]methyl]phenol 244.11 5318157 BXGC0036282 stigmastanol C29H52O LGJMUZUPVCAVPU-BYKIICAPSA-N CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CC[C@@H](C2)O)C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23-,24?,25?,26?,27?,28?,29?/m0/s1 (3S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 416.4 6432213 BXGC0036283 lupaninium C15H24N2O JYIJIIVLEOETIQ-XDQVBPFNSA-O O=C1CCC[C@H]2N1C[C@@H]1C[C@H]2C[NH+]2[C@H]1CCCC2 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m0/s1 249.2 6987464 BXGC0036284 Lupanine C15H24N2O JYIJIIVLEOETIQ-XDQVBPFNSA-N O=C1CCC[C@H]2N1C[C@@H]1C[C@H]2CN2[C@H]1CCCC2 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 248.19 91471 CHEMBL459396 BXGC0036285 Gardenin E C19H18O9 PKCHTMJVPXNXSA-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC InChI=1S/C19H18O9/c1-24-15-10(21)5-8(6-11(15)22)12-7-9(20)13-14(23)17(25-2)19(27-4)18(26-3)16(13)28-12/h5-7,21-23H,1-4H3 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one 390.1 3084508 BXGC0036286 Kukoamine A C28H42N4O6 IOLDDENZPBFBHV-UHFFFAOYSA-N OC(=NCCCNCCCCNCCCN=C(CCc1ccc(c(c1)O)O)O)CCc1ccc(c(c1)O)O InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38) 3-(3,4-dihydroxyphenyl)-N-[3-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide 530.31 5318865 50240622 CHEMBL79129 BXGC0036287 n.a C22H30O5 YMKLZOPPOGQOLH-CEUIWCKBSA-N CC(=O)O[C@H]1/C(=C/CC/C(=C/CC[C@@]2([C@@H](C[C@H]3[C@H]1OC(=O)C3=C)O2)C)/C)/C InChI=1S/C22H30O5/c1-13-8-6-10-14(2)19(25-16(4)23)20-17(15(3)21(24)26-20)12-18-22(5,27-18)11-7-9-13/h9-10,17-20H,3,6-8,11-12H2,1-2,4-5H3/b13-9+,14-10+/t17-,18-,19+,20-,22-/m1/s1 374.21 21638415 BXGC0036288 n.a C42H46O22 VWDHYOBWFQBNEZ-AALLZNIUSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2OC[C@]([C@H]2O)(O)CO)c([C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C42H46O22/c1-58-22-10-16(2-8-19(22)46)3-9-25(48)59-13-24-30(50)33(53)35(55)39(63-24)28-36-26(20(47)11-21(61-36)17-4-6-18(45)7-5-17)31(51)27(38-34(54)32(52)29(49)23(12-43)62-38)37(28)64-41-40(56)42(57,14-44)15-60-41/h2-11,23-24,29-30,32-35,38-41,4 902.25 BXGC0036289 Sutchuenoside A C29H32O15 BNUCXCGZTSEDGK-PPGKSNAPSA-N CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(cc1)O InChI=1S/C29H32O15/c1-10-19(33)21(35)23(37)28(39-10)42-15-8-16(32)18-17(9-15)43-26(13-4-6-14(31)7-5-13)27(20(18)34)44-29-24(38)22(36)25(11(2)40-29)41-12(3)30/h4-11,19,21-25,28-29,31-33,35-38H,1-3H3/t10-,11-,19-,21+,22-,23+,24+,25-,28-,29-/m0/s1 [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate 620.17 10371677 BXGC0036290 Cytoglobosin E C32H36N2O5 HBNDUJJOOQPFON-VTIMCAMGSA-N OCC1=C[C@@H]2/C=C/C[C@H](C)/C=C(/C(=O)C(=O)CCC(=O)[C@]32[C@@H]([C@@H]1C)[C@@H](N=C3O)Cc1c[nH]c2c1cccc2)\C InChI=1S/C32H36N2O5/c1-18-7-6-8-23-14-22(17-35)20(3)29-26(15-21-16-33-25-10-5-4-9-24(21)25)34-31(39)32(23,29)28(37)12-11-27(36)30(38)19(2)13-18/h4-6,8-10,13-14,16,18,20,23,26,29,33,35H,7,11-12,15,17H2,1-3H3,(H,34,39)/b8-6+,19-13+/t18-,20+,23-,26-,29-,32+/ 528.26 46209920 CHEMBL1097909 BXGC0036291 Lespeflorin G4 C26H30O4 RBWZJDQLHCNCDG-LVXARBLLSA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1cc(c(c2CC=C(C)C)O)C)C InChI=1S/C26H30O4/c1-14(2)6-8-17-11-20-23(12-22(17)27)29-13-21-19-10-16(5)24(28)18(9-7-15(3)4)25(19)30-26(20)21/h6-7,10-12,21,26-28H,8-9,13H2,1-5H3/t21-,26-/m0/s1 (6aR,11aR)-8-methyl-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 406.21 25243081 CHEMBL562032 BXGC0036292 n.a C28H26O10 UKZAFTFBOXNLCB-AZGAKELHSA-N COc1ccc2c(c1)oc(=O)c1c2c(OC)c(cc1)O[C@H]1[C@H](COC(=O)C)Oc2c1cc(OC)c(c2)OC InChI=1S/C28H26O10/c1-14(29)35-13-24-26(18-11-22(32-3)23(33-4)12-21(18)36-24)37-19-9-8-17-25(27(19)34-5)16-7-6-15(31-2)10-20(16)38-28(17)30/h6-12,24,26H,13H2,1-5H3/t24-,26+/m0/s1 522.15 BXGC0036293 n.a C30H48O3 MIJYXULNPSFWEK-WKYYMGNGSA-N O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@@H]2CC=C2[C@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22-,23-,27-,28+,29+,30+/m1/s1 456.36 BXGC0036294 3alpha,16beta-Dihydroxylupa-12-ene C30H50O2 AZRLXPLRYMPSOI-VNSWCFOKSA-N CC([C@@H]1CC[C@]2([C@H]1C1=CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C)C InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t19-,21-,22+,23+,24-,25+,27-,28+,29+,30+/m0/s1 (1S,3aS,4S,5aS,5bR,7aR,9R,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-4,9-diol 442.38 44179020 BXGC0036295 n.a C13H14O2 UVYUUQGGBNKRFU-ZDUSSCGKSA-N CC(=C)[C@@H]1Cc2c(O1)ccc(c2)C(=O)C InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m0/s1 1-[(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone 202.1 12414274 BXGC0036296 n.a C27H36O7 JIFJHBCUJIKSJP-ZMCGPPBGSA-N C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)c1ccccc1)[C@@H](O)[C@]1([C@](C2=O)(C)[C@@H]2O[C@H]2C([C@H](CC1)O)(C)C)C)O InChI=1S/C27H36O7/c1-14-13-27(32)17(18(14)33-22(30)15-9-7-6-8-10-15)19(29)25(4)12-11-16(28)24(2,3)20-21(34-20)26(25,5)23(27)31/h6-10,14,16-21,28-29,32H,11-13H2,1-5H3/t14-,16-,17+,18-,19+,20+,21+,25-,26+,27+/m0/s1 472.25 73348879 CHEMBL2385639 BXGC0036297 Glyceryl linolenate C21H36O4 GGJRAQULURVTAJ-PDBXOOCHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9- 2,3-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 352.26 5367328 CHEMBL255922 BXGC0036298 Isaindigotidione C23H22N2O5 IWGANRXBUPWVLV-CRAIPNDOSA-N COc1cc(cc(c1O)OC)[C@@H]1[C@H]2CCCN2C(=O)c2c1c(O)nc1c2cccc1 InChI=1S/C23H22N2O5/c1-29-16-10-12(11-17(30-2)21(16)26)18-15-8-5-9-25(15)23(28)19-13-6-3-4-7-14(13)24-22(27)20(18)19/h3-4,6-7,10-11,15,18,26H,5,8-9H2,1-2H3,(H,24,27)/t15-,18-/m1/s1 (7S,7aR)-7-(4-hydroxy-3,5-dimethoxyphenyl)-5,7,7a,8,9,10-hexahydroindolizino[7,6-c]quinoline-6,12-dione 406.15 6325413 BXGC0036299 n.a C15H22Br2O DZASHWYZXQVNJH-PBWXBIPYSA-N Br[C@@H]1C(=O)[C@H](C)[C@]23[C@]([C@H]1C)(C)C[C@@H]([C@@]3(CC2)C)Br InChI=1S/C15H22Br2O/c1-8-11(17)12(18)9(2)15-6-5-13(15,3)10(16)7-14(8,15)4/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11-,13-,14+,15+/m0/s1 376 BXGC0036300 Bicolosin A C27H32O5 KDEQNCVCQDEWGJ-CCLHPLFOSA-N COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c([C@@H]1CO2)cc(c(c3CC=C(C)C)O)C InChI=1S/C27H32O5/c1-14(2)7-9-17-21(28)12-22-23(26(17)30-6)27-20(13-31-22)19-11-16(5)24(29)18(25(19)32-27)10-8-15(3)4/h7-8,11-12,20,27-29H,9-10,13H2,1-6H3/t20-,27+/m0/s1 (6aR,11aR)-1-methoxy-8-methyl-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 436.22 56668791 50355210 CHEMBL1835715 BXGC0036301 Beesioside II C39H62O12 TVJIGVYTXZVMBU-JYXUTFFHSA-N CC(=O)OC[C@@]12CC[C@@]34[C@H]([C@]2(C)[C@H]([C@@H]([C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)O)OC(=O)C)CC[C@@H]1[C@]4(C3)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H62O12/c1-20(40)48-19-39-16-15-38-18-37(38)14-12-25(50-32-28(44)27(43)22(42)17-47-32)33(3,4)23(37)9-10-24(38)36(39,8)31(49-21(2)41)29(45)30(39)35(7)13-11-26(51-35)34(5,6)46/h22-32,42-46H,9-19H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32 722.42 101321327 BXGC0036302 Sventenic acid C20H30O3 KMLXVEXJZSTMBV-HNFSSWLOSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19+,20+/m1/s1 318.22 101526595 BXGC0036303 n.a C42H58O19 WTKDXGAIFIGUQG-ADXBKYAESA-N CO[C@H]([C@@H]1Cc2cc3cc(O)c(c(c3c(c2C(=O)[C@@H]1O[C@H]1[C@@H](C)O[C@@H](C[C@H]1OC(=O)C)O[C@@H]1C[C@@H](O[C@H]2C[C@@H](O)[C@H]([C@H](O2)C)OC)[C@@H]([C@H](O1)C)O)O)O)C)C(=O)[C@H]([C@H](O)C)O InChI=1S/C42H58O19/c1-15-24(45)11-22-9-21-10-23(41(54-8)38(52)34(48)16(2)43)42(37(51)32(21)36(50)31(22)33(15)47)61-40-19(5)57-30(14-27(40)58-20(6)44)60-29-13-26(35(49)17(3)55-29)59-28-12-25(46)39(53-7)18(4)56-28/h9,11,16-19,23,25-30,34-35,39-43,45-50H,10, 866.36 BXGC0036304 Cryptophycin 327 C35H43ClN2O8 PSNOPSMXOBPNNV-GKPRUIBSSA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C\C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9-/t21-,22+ (3S,6R,10R,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 654.27 11422411 CHEMBL452448 BXGC0036305 3-Epi-Betulinic Acid 3-O-Sulfate C30H48O6S YFXBKUYUDSKMET-ULZDWRHHSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)OS(=O)(=O)O)C(=O)O InChI=1S/C30H48O6S/c1-18(2)19-10-15-30(25(31)32)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7/h19-24H,1,8-17H2,2-7H3,(H,31,32)(H,33,34,35)/t19-,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 536.32 21582889 CHEMBL3601067 BXGC0036306 n.a C19H28O4 NDNYWDRLRPSNOT-PVILKYKHSA-N O[C@@H]1C[C@@H]2[C@](C1)(C)CC(=O)[C@]1([C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)O InChI=1S/C19H28O4/c1-17-9-13(21)8-15(17)14-4-3-11-7-12(20)5-6-18(11,2)19(14,23)16(22)10-17/h11,13-15,21,23H,3-10H2,1-2H3/t11-,13+,14-,15-,17-,18-,19-/m0/s1 (5S,8S,9R,10S,13S,14S,16R)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione 320.2 99571360 BXGC0036307 Swerilactone L C12H14O5 YUSMWIJHTGHEPG-CBAPKCEASA-N CC(=O)C[C@@H]1O[C@@H](C)C(=O)C2=C1C(=O)OCC2 InChI=1S/C12H14O5/c1-6(13)5-9-10-8(3-4-16-12(10)15)11(14)7(2)17-9/h7,9H,3-5H2,1-2H3/t7-,9-/m0/s1 (1S,3S)-3-methyl-1-(2-oxopropyl)-5,6-dihydro-1H-pyrano[3,4-c]pyran-4,8-dione 238.08 53483970 CHEMBL1817919 BXGC0036308 tanegool C20H24O7 MWQRAOGWLXTMIC-TUGJPZLJSA-N OC[C@@H]1[C@H](OC[C@H]1[C@@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)OC)O InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14+,19+,20+/m0/s1 4-[(2S,3R,4S)-4-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol 376.15 21630005 CHEMBL1668113 BXGC0036309 n.a C13H22O2 FEQPLOLFLKUQNO-YTUWLGEWSA-N O[C@H]1C[C@H](C)[C@H](C(C1)(C)C)/C=C/C(=O)C InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/b6-5+/t9-,11-,12+/m0/s1 210.16 BXGC0036310 3-O-[Beta-D-Glucopyranosyl(1->2)-O-Beta-D-Xylopyranosyl]-Stigmasterol C40H66O10 RYRHMRRZWNWNKA-YSJQLQQBSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C InChI=1S/C40H66O10/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-39(24,5)29(26)15-17-40(27,28)6)48-38-36(32(43)30(42)20-47-38)50-37-35(46)34(45)33(44)31(19-41)49-37/h8-10,21-23,25-38,41-46H,7,11-20H2,1-6H3/b9-8+/t22-,23-,25+,26+,27-,28+,29+, (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane 706.47 71615307 CHEMBL2381688 BXGC0036311 n.a C16H16O5 KUEXEFAECRHRKN-UHFFFAOYSA-N O=C1Oc2c(C1)cc1c(c2)OCC=C1OCC1OC1(C)C InChI=1S/C16H16O5/c1-16(2)14(21-16)8-19-11-3-4-18-13-7-12-9(5-10(11)13)6-15(17)20-12/h3,5,7,14H,4,6,8H2,1-2H3 5-[(3,3-dimethyloxiran-2-yl)methoxy]-3,7-dihydrofuro[3,2-g]chromen-2-one 288.1 BXGC0036312 aspalathin C21H24O11 VCPUQYKWJRESOC-VJXVFPJBSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)CCc1ccc(c(c1)O)O)O InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1 3-(3,4-dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one 452.13 11282394 BXGC0036313 Flavovilloside C33H40O20 MNIDWWPXTZZMMY-WCXZTFTOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C33H40O20/c1-9-19(38)23(42)25(44)32(49-9)52-29-20(39)10(2)48-31(27(29)46)47-8-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-15(37)6-12(34)7-16(18)50-28(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,29,31-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,2 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 756.21 101656152 BXGC0036314 macranthoidin B C65H106O32 BGTCFSJRFQXBHW-CCDBABIMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C InChI=1S/C65H106O32/c1-25-36(70)41(75)47(81)54(88-25)96-52-51(95-56-49(83)44(78)39(73)30(21-68)91-56)32(93-55-48(82)43(77)38(72)29(20-67)90-55)23-87-58(52)94-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6) [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3- 1398.67 102004439 BXGC0036315 isocryptomerin C31H20O10 PTKBMDRXKOIHCA-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O)c1ccc(cc1)O InChI=1S/C31H20O10/c1-38-27-14-26-29(22(36)13-24(41-26)15-2-6-17(32)7-3-15)30(37)31(27)39-19-8-4-16(5-9-19)23-12-21(35)28-20(34)10-18(33)11-25(28)40-23/h2-14,32-34,37H,1H3 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 552.11 5318537 CHEMBL3589108 BXGC0036316 14-Hydroxyisocaryophyllene C15H24O MGIQTXDHQJGPEZ-BARLUBHISA-N OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,13-14,16H,1,4-5,7-10H2,2-3H3/b12-6+/t13-,14-/m1/s1 [(1R,4E,9S)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undec-4-enyl]methanol 220.18 12300116 BXGC0036317 Methyl 3-hydroxyhexadecanoate C17H34O3 YBTWUESFQWFDMR-UHFFFAOYSA-N CCCCCCCCCCCCCC(CC(=O)OC)O InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3 methyl 3-hydroxyhexadecanoate 286.25 103553 CHEMBL2269935 BXGC0036318 Gossypetin C15H10O8 YRRAGUMVDQQZIY-UHFFFAOYSA-N Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one 318.04 5280647 26655 CHEMBL253570 BXGC0036319 n.a C16H28O YPZUZOLGGMJZJO-VDERGJSUSA-N CC1(C)CCC[C@]2([C@@H]1CC[C@]1([C@@H]2CCO1)C)C InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13-,15+,16+/m1/s1 (3aS,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran 236.21 12838593 BXGC0036320 narcissin flavonol C28H32O16 UIDGLYUNOUKLBM-LQBNSVKOSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27+,28-/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 44258019 BXGC0036321 (2E)-2-Methyl-5-[2,3beta-dimethyloxirane-2alpha-yl]-2-pentenoic acid [(3R)-2,2-dimethyl-5,10-dioxo-3,4,5,10-tetrahydro-2H-naphtho[2,3-b]pyran]-3alpha-yl ester C25H28O6 VIUNEGYJQLVYDH-AUVQTDMSSA-N C/C(=C\CC[C@@]1(C)O[C@@H]1C)/C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1c(C2=O)cccc1 InChI=1S/C25H28O6/c1-14(9-8-12-25(5)15(2)30-25)23(28)29-19-13-18-20(26)16-10-6-7-11-17(16)21(27)22(18)31-24(19,3)4/h6-7,9-11,15,19H,8,12-13H2,1-5H3/b14-9+/t15-,19-,25-/m1/s1 [(3R)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (E)-5-[(2R,3R)-2,3-dimethyloxiran-2-yl]-2-methylpent-2-enoate 424.19 10693614 BXGC0036322 undeca-2-ene-8,10-diynoic acid isobutylamide C15H21NO YKYOIMJLSMZUBA-UHFFFAOYSA-N CC(CN=C(C=CCCCCC#CC#C)O)C InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17) N-(2-methylpropyl)undec-2-en-8,10-diynamide 231.16 562564 BXGC0036323 n.a C29H46O DZUAZCZFSVNHEF-OHSJEDKLSA-N CC[C@H](C(C)C)/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22-,25+,26-,27-,28-,29+/m0/s1 410.35 BXGC0036324 1-Monolinolenin C21H36O4 GGJRAQULURVTAJ-IUQGRGSQSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,22-23H,2,5,8,11-19H2,1H3/b4-3+,7-6+,10-9+ 2,3-dihydroxypropyl (9E,12E,15E)-octadeca-9,12,15-trienoate 352.26 5872092 CHEMBL2075041 BXGC0036325 n.a C18H16O10 ZSGXCHNAYOOIFO-OAHLLOKOSA-N CCOC(=O)Cc1c(=O)oc2c3c1[C@@H](OC(=O)c3cc(c2O)O)C(=O)OCC InChI=1S/C18H16O10/c1-3-25-10(20)6-8-12-11-7(16(22)28-15(12)18(24)26-4-2)5-9(19)13(21)14(11)27-17(8)23/h5,15,19,21H,3-4,6H2,1-2H3/t15-/m1/s1 392.07 BXGC0036326 n.a C21H32O3 LUNFPDFYIVVHLQ-WHCUZVCWSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2C[C@@H]([C@H](C3)C(=C)C1)O)C InChI=1S/C21H32O3/c1-13-11-21-9-6-16-19(2,17(21)10-15(22)14(13)12-21)7-5-8-20(16,3)18(23)24-4/h14-17,22H,1,5-12H2,2-4H3/t14-,15+,16+,17+,19-,20-,21-/m1/s1 332.24 44566696 CHEMBL518680 BXGC0036327 Meliatoosenin F C26H38O7 ZKAHKAURHUFAEG-IDGKXHMTSA-N OC[C@@]12[C@@H](O)C[C@H](C([C@@H]2C[C@H]([C@@]2([C@@H]1[C@@H](O)C[C@@]1([C@H]2C(=O)C[C@H]1c1cocc1)C)C)O)(C)C)O InChI=1S/C26H38O7/c1-23(2)17-8-19(31)25(4)21-15(28)7-14(13-5-6-33-11-13)24(21,3)10-16(29)22(25)26(17,12-27)20(32)9-18(23)30/h5-6,11,14,16-22,27,29-32H,7-10,12H2,1-4H3/t14-,16-,17-,18+,19+,20-,21+,22-,24-,25-,26+/m0/s1 (1S,3R,5S,7R,8R,9S,10S,11S,13S,14R,17R)-17-(furan-3-yl)-1,3,7,11-tetrahydroxy-10-(hydroxymethyl)-4,4,8,13-tetramethyl-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one 462.26 56950353 BXGC0036328 Ochrocarpinone C C33H42O5 PHBDYBJOGVFIQU-RXQGCTDFSA-N CC(=CC[C@@H]1C[C@@]2(CC=C(C)C)C3=C(C(=O)[C@@](C1(C)C)(C2=O)C(=O)c1ccccc1)C[C@H](O3)C(O)(C)C)C InChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(17-16-21(3)4)28-24(18-25(38-28)31(7,8)37)27(35)33(29(32)36,30(23,5)6)26(34)22-12-10-9-11-13-22/h9-14,16,23,25,37H,15,17-19H2,1-8H3/t23-,25+,32+,33-/m1/s1 518.3 10324331 BXGC0036329 3-Hydroxyterphenyllin C20H18O6 YLSPFNUVVOKJDF-UHFFFAOYSA-N COc1c(cc(c(c1O)c1ccc(c(c1)O)O)OC)c1ccc(cc1)O InChI=1S/C20H18O6/c1-25-17-10-14(11-3-6-13(21)7-4-11)20(26-2)19(24)18(17)12-5-8-15(22)16(23)9-12/h3-10,21-24H,1-2H3 4-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]benzene-1,2-diol 354.11 191796 CHEMBL1795465 BXGC0036330 n.a C34H52O7 GBTJXNUSKMXKNC-XDEKTCSJSA-N CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@@H](OC1=O)C)C)(C)[C@@H](OC(=O)C)C)O InChI=1S/C34H52O7/c1-9-22(36)17-28(37)41-27-18-26-32(6)15-10-14-31(5,20(3)40-21(4)35)24(32)13-16-33(26,7)25-12-11-23-19(2)39-30(38)29(23)34(25,27)8/h19-20,22,24-27,36H,9-18H2,1-8H3/t19-,20-,22-,24-,25-,26+,27-,31+,32-,33-,34+/m0/s1 572.37 BXGC0036331 Gramniphenol F C19H16O3 GQRJEBZESAXFAK-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2c(c1)cc1c(c2)OC(C=C1)(C)C InChI=1S/C19H16O3/c1-19(2)8-7-13-9-14-10-16(12-3-5-15(20)6-4-12)21-17(14)11-18(13)22-19/h3-11,20H,1-2H3 4-(7,7-dimethylfuro[3,2-g]chromen-2-yl)phenol 292.11 71579377 CHEMBL2333780 BXGC0036332 eleutheroside E C34H46O18 FFDULTAFAQRACT-NQRMFEFHSA-N OC[C@@H]1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22+,23-,24+,25+,26-, (2R,3S,4R,5R,6S)-2-[4-[(3S,3aR,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 742.27 71307454 BXGC0036333 3-Epipyxinol C30H52O4 DOAJFZJEGHSYOI-GSMCXXRNSA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)O InChI=1S/C30H52O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24-,27-,28+,29+,30-/m0/s1 (3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 476.39 12314832 BXGC0036334 n.a C27H30O13 IRXOGXQUOWRWDO-NAMPJICUSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2[C@H]3C(=O)OC[C@@H]3[C@H](c3c2cc2OCOc2c3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)25(16)40-27-24(32)23(31)22(30)18(7-28)39-27)19-11-5-14-15(38-9-37-14)6-12(11)21(29)13-8-36-26(33)20(13)19/h3-6,13,18-24,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,21-,22+,23-,24+,27-/m0/s1 562.17 BXGC0036335 Quercetagenin 3,4'-dimethyl Ether 7-o-glucopyranoside C23H24O13 JZGIYMZQURBDHT-ZZZLWRASSA-N OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)OC)c(c(=O)c3c(c2O)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O13/c1-32-10-4-3-8(5-9(10)25)21-22(33-2)18(29)14-11(34-21)6-12(15(26)17(14)28)35-23-20(31)19(30)16(27)13(7-24)36-23/h3-6,13,16,19-20,23-28,30-31H,7H2,1-2H3/t13-,16-,19+,20-,23-/m1/s1 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 508.12 11733914 BXGC0036336 n.a C37H54O4 LTBABPUGMQQBAI-RBEMDKFASA-N CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)OC([C@@H]1CC[C@@]2(C(=C(C)CCC2)C1)C)(C)C)O)C=C(CC3)C InChI=1S/C37H54O4/c1-9-10-11-14-25-21-30-32(27-20-23(2)15-16-28(27)36(6,7)40-30)33(38)31(25)34(39)41-35(4,5)26-17-19-37(8)18-12-13-24(3)29(37)22-26/h20-21,26-28,38H,9-19,22H2,1-8H3/t26-,27-,28-,37-/m1/s1 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate 562.4 24862526 CHEMBL499948 BXGC0036337 Oxytrofalcatin C C16H13NO3 VPCGYNIHGIGTQN-UHFFFAOYSA-N COc1cn(c2c1cccc2)C(=O)c1ccc(cc1)O InChI=1S/C16H13NO3/c1-20-15-10-17(14-5-3-2-4-13(14)15)16(19)11-6-8-12(18)9-7-11/h2-10,18H,1H3 (4-hydroxyphenyl)-(3-methoxyindol-1-yl)methanone 267.09 46850032 BXGC0036338 (2S,3R,4E,8E)-1-(beta-D-Glucopyranosyloxy)-2-[[(2R)-2-hydroxypentadecanoyl]amino]-4,8-octadecadiene-3-ol C39H73NO9 NHVGKAGJOWJYCD-XDIPGYKVSA-N CCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/b19-18+,27-25+/t31-,32+,33+ (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]pentadecanamide 699.53 10628502 BXGC0036339 palmitoleic acid C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-M CCCCCC/C=C\CCCCCCCC(=O)[O-] InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7- (Z)-hexadec-9-enoate 253.22 5461012 BXGC0036340 1,7-diphenyl-3,5-heptanedione C19H20O2 JYTREBYXLQXESW-UHFFFAOYSA-N O=C(CC(=O)CCc1ccccc1)CCc1ccccc1 InChI=1S/C19H20O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10H,11-15H2 1,7-diphenylheptane-3,5-dione 280.15 10149390 CHEMBL487319 BXGC0036341 n.a C27H41NO2 XLQGICHHYYWYIU-QSHBIFBCSA-N C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@@]([C@@H]2C)(C)C2=CC[C@H]3[C@H]([C@@H]2C1)CC=C1[C@]3(C)CC[C@@H](C1)O InChI=1S/C27H41NO2/c1-16-9-12-27(28-15-16)17(2)26(4)23-8-7-22-20(21(23)14-24(26)30-27)6-5-18-13-19(29)10-11-25(18,22)3/h5,8,16-17,19-22,24,28-29H,6-7,9-15H2,1-4H3/t16-,17-,19-,20-,21-,22-,24-,25-,26+,27-/m0/s1 411.31 BXGC0036342 talatisamine C24H39NO5 BDCURAWBZJMFIK-UHFFFAOYSA-N COCC12CCC(C34C2CC(C3N(C1)CC)C1(C2C4CC(C2O)C(C1)OC)O)OC InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3 421.28 159891 BXGC0036343 Zedoalactone D C15H20O5 HPNXJLIPUVXDNH-UQOMUDLDSA-N CC1=C2C[C@@H]3[C@@](C)(O)CC[C@@]3([C@@](C=C2OC1=O)(C)O)O InChI=1S/C15H20O5/c1-8-9-6-11-13(2,17)4-5-15(11,19)14(3,18)7-10(9)20-12(8)16/h7,11,17-19H,4-6H2,1-3H3/t11-,13+,14+,15-/m1/s1 (5S,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one 280.13 44225284 CHEMBL2386515 BXGC0036344 3beta-[2-O-(3-O-alpha-L-Arabinopyranosyl-alpha-L-rhamnopyranosyl)-alpha-L-arabinopyranosyloxy]-23-hydroxyoleana-12-ene-28-oic acid C46H74O16 IAGSHEHQJJTLLR-UXDKCJHBSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10, 882.5 21637697 BXGC0036345 n.a C34H40O14 HPTQLXGESSKDRM-WZXRTTMRSA-N OCCCc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1cc(cc(c1)OC)O[C@@H]1O[C@H](COC(=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H40O14/c1-42-20-11-19(31-23(15-36)22-9-17(5-4-8-35)10-26(44-3)32(22)48-31)12-21(14-20)46-34-30(40)29(39)28(38)27(47-34)16-45-33(41)18-6-7-24(37)25(13-18)43-2/h6-7,9-14,23,27-31,34-40H,4-5,8,15-16H2,1-3H3/t23-,27-,28-,29+,30-,31+,34-/m1/s1 672.24 BXGC0036346 isopropylethanediol C5H12O2 HCGFUIQPSOCUHI-UHFFFAOYSA-N OCCOC(C)C InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3 2-propan-2-yloxyethanol 104.08 7996 CHEMBL3187409 BXGC0036347 n.a C34H26Br6N4O9 MHAGECXZXFMEGD-RDYLSQOQSA-N O/N=C/1\Cc2cc(Br)c(c(c2)Oc2c(Br)cc(cc2Br)[C@H](O)C(=NO)C(=NCCc2cc(Oc3c(cc(CCN=C1O)cc3Br)Br)c(O)c(c2)Br)O)O InChI=1S/C34H26Br6N4O9/c35-18-5-15-2-4-42-34(49)27(44-51)28(45)17-12-22(39)32(23(40)13-17)53-26-11-16(8-19(36)30(26)47)9-24(43-50)33(48)41-3-1-14-6-20(37)31(21(38)7-14)52-25(10-15)29(18)46/h5-8,10-13,28,45-47,50-51H,1-4,9H2,(H,41,48)(H,42,49)/b43-24+,44-2 1107.68 BXGC0036348 QBFFFTFVCVUCDO-UHFFFAOYSA-N C37H69F5O2 QBFFFTFVCVUCDO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F InChI=1S/C37H69F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-44-35(43)36(38,39)37(40,41)42/h2-34H2,1H3 tetratriacontyl 2,2,3,3,3-pentafluoropropanoate 640.52 91693161 BXGC0036349 n.a C25H34O7 UQAHVIIBRSKKBV-ZVRZZMQISA-N CC[C@H](C(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@@H](OC(=O)[C@@]32O[C@H]3CCC(C1=O)(C)C)c1cocc1)C InChI=1S/C25H34O7/c1-6-14(2)22(27)30-19-11-15(3)17-12-18(16-8-10-29-13-16)31-23(28)25(17)20(32-25)7-9-24(4,5)21(19)26/h8,10,13-15,17-20H,6-7,9,11-12H2,1-5H3/t14-,15-,17+,18-,19+,20+,25+/m1/s1 446.23 BXGC0036350 cis-Piperitol, acetate C12H20O2 NADGBBLSBLDJEH-RYUDHWBXSA-N CC(=O)O[C@H]1C=C(C)CC[C@H]1C(C)C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h7-8,11-12H,5-6H2,1-4H3/t11-,12-/m0/s1 [(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] acetate 196.15 6427492 BXGC0036351 n.a C29H48 AFAORUFDEOMGAB-JREOFADTSA-N CC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@H]2[C@]1(C)CCC[C@@H]2C)C)C InChI=1S/C29H48/c1-19(2)20(3)10-11-22(5)25-14-15-26-23-12-13-24-21(4)9-8-17-28(24,6)27(23)16-18-29(25,26)7/h19,21-22,24-26H,3,8-18H2,1-2,4-7H3/t21-,22+,24+,25+,26-,28-,29+/m0/s1 396.38 BXGC0036352 5,6,7-Trimethoxycoumarin C12H12O5 FOBNRKTURPWTQX-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(c1OC)OC InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3 5,6,7-trimethoxychromen-2-one 236.07 148724 CHEMBL607537 BXGC0036353 n.a C17H18O5 YPDJVOZWLIGFKY-SNVBAGLBSA-N COc1cc(ccc1O)C(=O)[C@@H](c1ccc(c(c1)OC)O)C InChI=1S/C17H18O5/c1-10(11-4-6-13(18)15(8-11)21-2)17(20)12-5-7-14(19)16(9-12)22-3/h4-10,18-19H,1-3H3/t10-/m1/s1 302.12 BXGC0036354 n.a C22H30O5 AIXFHEQYDFHUMC-SPPOGVHBSA-N CC(=O)OC[C@]12CC[C@H]([C@]([C@H]2CCC=C1C(=O)O)(C)CCc1cocc1)C InChI=1S/C22H30O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h5,9,12-13,15,19H,4,6-8,10-11,14H2,1-3H3,(H,24,25)/t15-,19-,21+,22-/m1/s1 374.21 BXGC0036355 1,4-Imino-1,2,4-Trideoxy-D-Arabinitol C5H11NO2 TYLFLHPQWQQWRD-UHNVWZDZSA-N OC[C@H]1NCC[C@@H]1O InChI=1S/C5H11NO2/c7-3-4-5(8)1-2-6-4/h4-8H,1-3H2/t4-,5+/m1/s1 (2R,3S)-2-(hydroxymethyl)pyrrolidin-3-ol 117.08 11073391 50375512 CHEMBL408355 BXGC0036356 3-Hydroxy-4-[(6-deoxy-alpha-L-mannopyranosyl)oxy]benzeneacetonitrile C14H17NO6 HVBYLVXHDOGZHK-WBFOWJMUSA-N N#CCc1ccc(c(c1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C14H17NO6/c1-7-11(17)12(18)13(19)14(20-7)21-10-3-2-8(4-5-15)6-9(10)16/h2-3,6-7,11-14,16-19H,4H2,1H3/t7-,11-,12+,13+,14-/m0/s1 2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetonitrile 295.11 9926158 BXGC0036357 n.a C27H30O13 YKLQOTMQENGJJX-CNJCLPMASA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 562.17 BXGC0036358 3-Cyclohexen-1-ol C6H10O ABZZOPIABWYXSN-UHFFFAOYSA-N OC1CCC=CC1 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2 cyclohex-3-en-1-ol 98.07 556685 BXGC0036359 Liquiritin apioside C26H30O13 FTVKHUHJWDMWIR-DWMQJYMWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1 (2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one 550.17 10076238 CHEMBL4205314 BXGC0036360 n.a C11H10O6 HYXOJJOSLJPVJG-BYPYZUCNSA-N C[C@@H](c1coc(=O)c2c1c(O)c(O)cc2O)O InChI=1S/C11H10O6/c1-4(12)5-3-17-11(16)9-6(13)2-7(14)10(15)8(5)9/h2-4,12-15H,1H3/t4-/m0/s1 238.05 BXGC0036361 n.a C15H20O2 QKJRXNJQIGSRPJ-DRZSPHRISA-N CC1=C[C@H]2Cc3occc3C([C@H]2C[C@@H]1O)(C)C InChI=1S/C15H20O2/c1-9-6-10-7-14-11(4-5-17-14)15(2,3)12(10)8-13(9)16/h4-6,10,12-13,16H,7-8H2,1-3H3/t10-,12-,13-/m0/s1 232.15 BXGC0036362 Sodium Lauryl Sulfate C12H26O4S.Na DBMJMQXJHONAFJ-UHFFFAOYSA-M CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1 sodium;dodecyl sulfate 265.15 3423265 CHEMBL23393 BXGC0036363 1-O-(beta-D-Galactopyranosyl)-D-glycerol 2-myristate 3-linolate C41H74O10 MPCHZOWHCQRJSL-GQYKADHISA-N CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C41H74O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,34-35,38-42,45-47H,3-10,12,14-15,18-33H2,1-2H3/b13-11-,17-16-/t34-,35-,38+, [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate 726.53 101590882 BXGC0036364 kaur-16-en-15-ol C20H32O TUJQVRFWMWRMIO-XRNRSJMDSA-N OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 288.25 443465 CHEMBL590263 BXGC0036365 n.a C27H30O16 WJLJMQTUQORVBM-IJTBWITGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)c2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-6-15-19(33)23(37)25(39)27(43-15)40-7-16-20(34)22(36)24(38)26(42-16)18-12(32)5-14-17(21(18)35)11(31)4-13(41-14)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 610.15 BXGC0036366 ferulic acid C10H10O4 KSEBMYQBYZTDHS-UHFFFAOYSA-N COc1cc(C=CC(=O)O)ccc1O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid 194.06 709 CHEMBL3185646 BXGC0036367 Xerophilusin Ii C20H26O6 FXRPURAFXBTHQC-IMRIKLNESA-N O=C[C@]12CCCC([C@H]2[C@@H](C(=O)[C@]23[C@H]1[C@@H](O)C[C@H]([C@H]2O)C(=C)C3=O)O)(C)C InChI=1S/C20H26O6/c1-9-10-7-11(22)13-19(8-21)6-4-5-18(2,3)14(19)12(23)17(26)20(13,15(9)24)16(10)25/h8,10-14,16,22-23,25H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14+,16+,19+,20-/m0/s1 362.17 23626809 CHEMBL401391 BXGC0036368 alpha-Cyperone C15H22O2 JJQLZXVYTGKGNA-QTWGFKIWSA-N CC(=C)[C@H]1CC2=C(C)C(=O)CC[C@]2(CC1O)C InChI=1S/C15H22O2/c1-9(2)11-7-12-10(3)13(16)5-6-15(12,4)8-14(11)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14?,15+/m1/s1 (4aS,7R)-6-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 234.16 46173865 BXGC0036369 (7r,11r)-3-methylene-7,11,15-trimethyl-1-hexadecene C20H38 NIDGCIPAMWNKOA-UXHICEINSA-N C=CC(=C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3/t19-,20+/m1/s1 (7R,11R)-7,11,15-trimethyl-3-methylidenehexadec-1-ene 278.3 92852046 BXGC0036370 (2R)-2alpha-(3-Hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-4beta-(3-methoxy-4-hydroxybenzyl)tetrahydrofuran-3alpha-ol C20H24O7 TZDBAXPJMITDLK-VHKYSDTDSA-N COc1cc(O)cc(c1)[C@H]1OC[C@@H]([C@]1(O)CO)Cc1ccc(c(c1)OC)O InChI=1S/C20H24O7/c1-25-16-8-13(7-15(22)9-16)19-20(24,11-21)14(10-27-19)5-12-3-4-17(23)18(6-12)26-2/h3-4,6-9,14,19,21-24H,5,10-11H2,1-2H3/t14-,19+,20+/m0/s1 (2R,3S,4S)-2-(3-hydroxy-5-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-3-ol 376.15 46830376 BXGC0036371 (S)-5,7-dihydroxy-2-(2,2,9,9-tetramethyl-2,9-dihydropyrano[3,2-h]chromen-5-yl)chroman-4-one C25H24O6 BDKFYPKEQKRWHD-IBGZPJMESA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc2C=CC(Oc2c2c1C=CC(O2)(C)C)(C)C InChI=1S/C25H24O6/c1-24(2)7-5-13-9-16(15-6-8-25(3,4)31-23(15)22(13)30-24)19-12-18(28)21-17(27)10-14(26)11-20(21)29-19/h5-11,19,26-27H,12H2,1-4H3/t19-/m0/s1 (2S)-5,7-dihydroxy-2-(2,2,9,9-tetramethylpyrano[3,2-h]chromen-5-yl)-2,3-dihydrochromen-4-one 420.16 44589108 50274834 CHEMBL458360 BXGC0036372 n.a C24H16O10 GQGMJHMGQNIKKD-KXFIGUGUSA-O [OH2+]c1cc(O)c2c(c1)oc(c(c2=O)OC(=O)/C=C\c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C24H16O10/c25-13-9-18(30)21-19(10-13)33-23(12-3-5-15(27)17(29)8-12)24(22(21)32)34-20(31)6-2-11-1-4-14(26)16(28)7-11/h1-10,25-30H/p+1/b6-2- 465.08 BXGC0036373 Isolophanthin A C20H30O2 VXXSPOVQLBTGOO-ABSDTBQOSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CCc1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H30O2/c1-18(2)16-9-6-13-12-14(19(3,4)22)7-8-15(13)20(16,5)11-10-17(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1 (2S,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol 302.22 53496760 CHEMBL2436607 BXGC0036374 n.a C37H44O14 CBJBLIHXPKXDKH-SIGRROAESA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@@H](OC(=O)C)C(=O)C(C)(C)/C=C/[C@@H](C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)C)[C@](C2)(C)OC(=O)c1ccccc1)OC(=O)C)C InChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(48-23(5)40)29(47-22(4)39)20(2)28(46-21(3)38)27-33(49-24(6)41)36(10,18-37(27,31(19)43)50-25(7)42)51-34(45)26-14-12-11-13-15-26/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28-,29-,30+,33+,36+,37+/m0/s1 [(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-2-yl] benzoate 712.27 21592278 CHEMBL509527 BXGC0036375 n.a C13H12O3 DTXUIAMWHHGGPB-XCODYQFDSA-N C[C@H](/C=C/c1cc2ccccc2c(=O)o1)O InChI=1S/C13H12O3/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13(15)16-11/h2-9,14H,1H3/b7-6+/t9-/m1/s1 3-[(E,3R)-3-hydroxybut-1-enyl]isochromen-1-one 216.08 44575579 CHEMBL479324 BXGC0036376 n.a C20H32O KDNYVXLYMQKQHH-LWYYNNOASA-N C=CC(=CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)C InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(3)9-11-18-19(4,14-21)12-7-13-20(17,18)5/h6,8,17-18,21H,1,3,7,9-14H2,2,4-5H3/t17-,18-,19-,20+/m0/s1 288.25 BXGC0036377 Secoisolariciresinol C20H26O6 PUETUDUXMCLALY-IYBDPMFKSA-N OC[C@H]([C@@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16+ (2S,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol 362.17 11552274 BXGC0036378 5-(1,1-Dimethylallyl)-3,4,4'-trihydroxy-2-methoxychalcone C21H22O5 WECAUVIWKBEGRA-DHZHZOJOSA-N C=CC(c1cc(/C=C/C(=O)c2ccc(cc2)O)c(c(c1O)O)OC)(C)C InChI=1S/C21H22O5/c1-5-21(2,3)16-12-14(20(26-4)19(25)18(16)24)8-11-17(23)13-6-9-15(22)10-7-13/h5-12,22,24-25H,1H2,2-4H3/b11-8+ (E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one 354.15 38360783 CHEMBL4076010 BXGC0036379 Proanthocyanidin A2 C30H24O12 NSEWTSAADLNHNH-LSBOWGMISA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1 576.13 124025 CHEMBL286933 BXGC0036380 koelpinin C C29H44O2 KLTLHPPOKSEAFC-AQWYDMDASA-N CC([C@@H]1CCC2=C1C1=CC[C@H]3[C@@]([C@@]1(CC2=O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C29H44O2/c1-17(2)18-8-9-19-21(30)16-29(7)20(25(18)19)10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-28(23,29)6/h10,17-18,22-24,31H,8-9,11-16H2,1-7H3/t18-,22-,23+,24-,27-,28+,29+/m0/s1 (1S,5aS,5bR,7aR,9S,11aR,11bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,5,6,7,7a,9,10,11,11b,12-dodecahydrocyclopenta[a]chrysen-4-one 424.33 101021049 BXGC0036381 n.a C30H46O4 YFLYOZWZPSYMPX-ZMXKCVNDSA-N OCC1=CC([C@H]2[C@@]1(C)[C@@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)(C)C InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22-,23-,26-,27-,28+,29-,30+/m1/s1 470.34 BXGC0036382 15-Hydroxyazadiradione C28H34O6 LZENOAGERLXZPK-RRVWWXAYSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=C(O)C(=O)[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C InChI=1S/C28H34O6/c1-15(29)34-20-13-18-25(2,3)19(30)8-11-26(18,4)17-7-10-27(5)21(16-9-12-33-14-16)22(31)23(32)24(27)28(17,20)6/h8-9,11-12,14,17-18,20-21,32H,7,10,13H2,1-6H3/t17-,18+,20-,21-,26-,27+,28+/m1/s1 466.24 52951756 CHEMBL1774402 BXGC0036383 n.a C25H44N2 YTNIUPZRMQLHNV-NMQWMWRVSA-N CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](N(C)C)C)C)C1)C)C InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19+,20+,21-,22+,23+,24+,25-/m1/s1 372.35 BXGC0036384 7-phenylhepta-2,4,6-triynyl Acetate C15H10O2 PXNLMKOABXEIFY-UHFFFAOYSA-N CC(=O)OCC#CC#CC#Cc1ccccc1 InChI=1S/C15H10O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12H,13H2,1H3 7-phenylhepta-2,4,6-triynyl acetate 222.07 11644243 BXGC0036385 (+)-Isolariciresinol 3Alpha-O-Beta-D-Glucopyranoside C26H34O11 AHYOMNWKYGMYMB-PBJGOBETSA-N OC[C@H]1Cc2cc(OC)c(cc2[C@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21-,22-,23-,24+,25-,26-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 44560003 CHEMBL459617 BXGC0036386 7-(alpha-L-Arabinofuranosyloxy)-4',5-dihydroxy-3-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)flavone C32H38O20 CMTMRXGGKFFOGD-ZNKZOFPESA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H38O20/c33-7-15-19(38)23(42)26(45)31(49-15)52-29-24(43)20(39)16(8-34)50-32(29)51-28-22(41)18-13(37)5-12(46-30-25(44)21(40)17(9-35)48-30)6-14(18)47-27(28)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-26,29-40,42-45H,7-9H2/t15-,16-,17+,19-,20-,21+,23+ 7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 742.2 15730574 BXGC0036387 Junceelloide B C26H33ClO9 XRSZLHXKKDYWLK-LIKCZYSQSA-N CC(=O)O[C@H]1CCC(=C)[C@H]2[C@@]1(C)[C@H](/C=C\C(=C)[C@@H]([C@H]1[C@@]([C@H]2OC(=O)C)(O)[C@@H](C)C(=O)O1)Cl)OC(=O)C InChI=1S/C26H33ClO9/c1-12-8-10-18(33-15(4)28)25(7)19(34-16(5)29)11-9-13(2)21(27)23-26(32,14(3)24(31)36-23)22(20(12)25)35-17(6)30/h9,11,14,18-23,32H,1-2,8,10H2,3-7H3/b11-9-/t14-,18-,19-,20+,21-,22-,23-,25+,26+/m0/s1 524.18 24762598 BXGC0036388 3-acetyleriocasin C C24H34O7 LKBMNVLYWWORRA-QLKQUVKYSA-N O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]2(C)CC[C@@H]([C@@]1(C)COC(=O)C)OC(=O)C)O InChI=1S/C24H34O7/c1-13(11-25)16-6-7-18-17(10-16)20(28)21(29)22-23(18,4)9-8-19(31-15(3)27)24(22,5)12-30-14(2)26/h11,16-19,21-22,29H,1,6-10,12H2,2-5H3/t16-,17-,18-,19+,21-,22+,23+,24-/m1/s1 [(1R,2S,4aS,4bR,7R,8aR,10S,10aS)-2-acetyloxy-10-hydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate 434.23 50901034 CHEMBL1641889 BXGC0036389 1,3-dimethoxy-2-carboxy-anthraquinone C17H12O6 AMASNOYUTARFHX-UHFFFAOYSA-N COc1cc2C(=O)c3ccccc3C(=O)c2c(c1C(=O)O)OC InChI=1S/C17H12O6/c1-22-11-7-10-12(16(23-2)13(11)17(20)21)15(19)9-6-4-3-5-8(9)14(10)18/h3-7H,1-2H3,(H,20,21) 312.06 129670266 BXGC0036390 Karatavicinol C24H32O5 SOTUFGKJQVSOCT-ZCSZAFQUSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC/C=C(/CCC(C(O)(C)C)O)\C InChI=1S/C24H32O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,22,25,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+ 7-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one 400.22 44386968 50143430 CHEMBL178219 BXGC0036391 saroaspidin A C24H30O8 QNAVIUVOJCTDPT-UHFFFAOYSA-N CC(C(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)C(C)C)O)C InChI=1S/C24H30O8/c1-9(2)16(25)14-19(28)11(5)18(27)12(20(14)29)8-13-21(30)15(17(26)10(3)4)23(32)24(6,7)22(13)31/h9-10,27-31H,8H2,1-7H3 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one 446.19 3082648 BXGC0036392 n.a C15H28O3 SFPWDWLORNWKSK-IWTMDLJTSA-N CC([C@@H]1CC[C@@]2([C@H]([C@H]1O)[C@@](C)(O)CC[C@H]2O)C)C InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3)11(16)6-8-15(4,18)13(14)12(10)17/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12-,13-,14-,15-/m0/s1 256.2 BXGC0036393 lactonitrile C3H5NO WOFDVDFSGLBFAC-UHFFFAOYSA-N CC(C#N)O InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3 2-hydroxypropanenitrile 71.04 6572 CHEMBL3559764 BXGC0036394 3-Butyl-4-methyl-2(5H)-furanone C9H14O2 DWBLGIXUYIBEEX-UHFFFAOYSA-N CCCCC1=C(C)COC1=O InChI=1S/C9H14O2/c1-3-4-5-8-7(2)6-11-9(8)10/h3-6H2,1-2H3 4-butyl-3-methyl-2H-furan-5-one 154.1 14616858 CHEMBL447628 BXGC0036395 Yixinoside A C54H92O23 LQZDISKUUZKRAR-OOIRLQHKSA-N OC[C@H]1O[C@@H](OC2CC(O)C3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C54H92O23/c1-22(2)11-10-14-53(8,77-48-44(69)40(65)37(62)28(74-48)21-70-46-42(67)38(63)34(59)23(3)71-46)24-12-15-52(7)33(24)25(57)17-30-51(52,6)16-13-29-50(4,5)32(18-31(58)54(29,30)9)75-49-45(41(66)36(61)27(20-56)73-49)76-47-43(68)39(64)35(60)26(1 (2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahyd 1108.6 5315398 BXGC0036396 n.a C13H10 AJWRNFIZKHPOHC-UHFFFAOYSA-N CC#CC#CC#CC=CC=CC=C InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3 166.08 BXGC0036397 6-O-(4-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranose C18H32O15 HMICOLSPNWTQEF-VOSXJIGGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C18H32O15/c1-4-7(20)9(22)13(26)18(30-4)33-15-5(2-19)32-17(14(27)11(15)24)29-3-6-8(21)10(23)12(25)16(28)31-6/h4-28H,2-3H2,1H3/t4-,5+,6+,7-,8+,9+,10-,11+,12+,13+,14+,15+,16+,17+,18-/m0/s1 (2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 488.17 91857681 BXGC0036398 n.a C20H18O4 CYKFVAKGDJLUPW-NZEJVWNHSA-N C/C=C/C#CC#CC#CC#CC(=O)/C=C/[C@@H](CCCOC(=O)C)O InChI=1S/C20H18O4/c1-3-4-5-6-7-8-9-10-11-13-19(22)15-16-20(23)14-12-17-24-18(2)21/h3-4,15-16,20,23H,12,14,17H2,1-2H3/b4-3+,16-15+/t20-/m1/s1 322.12 BXGC0036399 1,3,5-Trihydroxyxanthone C13H8O5 XESIWQIMUSNPRO-UHFFFAOYSA-M [O-]c1cc(O)c2c(c1)oc1c(c2=O)cccc1O InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H/p-1 6,8-dihydroxy-9-oxoxanthen-4-olate 243.03 25200626 BXGC0036400 1,3,5-Trihydroxyxanthen-9-One C13H8O5 XESIWQIMUSNPRO-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1O InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H 1,3,5-trihydroxyxanthen-9-one 244.04 5281663 50155436 CHEMBL365234 BXGC0036401 Lespeflorin F1 C17H16O6 JPIDUHLSGGDKPQ-UHFFFAOYSA-N COc1c(O)ccc(c1OC)c1oc2c(c1)ccc(c2OC)O InChI=1S/C17H16O6/c1-20-15-10(5-7-12(19)17(15)22-3)13-8-9-4-6-11(18)16(21-2)14(9)23-13/h4-8,18-19H,1-3H3 2-(4-hydroxy-2,3-dimethoxyphenyl)-7-methoxy-1-benzofuran-6-ol 316.09 25242926 CHEMBL564683 BXGC0036402 Buxaminol A C28H48N2O MALAIGCWTXNVKA-DVSVOVCNSA-N CN([C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)N(C)C)C)C)C InChI=1S/C28H48N2O/c1-18(29(6)7)25-23(31)17-28(5)22-12-11-21-19(16-20(22)14-15-27(25,28)4)10-13-24(30(8)9)26(21,2)3/h14,16,18,21-25,31H,10-13,15,17H2,1-9H3/t18-,21+,22+,23+,24-,25-,27+,28-/m0/s1 428.38 53324855 50335588 CHEMBL1651046 BXGC0036403 n.a C15H26O2 BIIOUOJJWZXURZ-NIFZNCRKSA-N O[C@H]1C[C@@](C)(O)[C@@H]2[C@@](C1)(C)CC[C@H](C2)C(=C)C InChI=1S/C15H26O2/c1-10(2)11-5-6-14(3)8-12(16)9-15(4,17)13(14)7-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15-/m1/s1 238.19 BXGC0036404 Tubuloside A C37H48O21 KZLDMAIXPXOZCX-BBQAUMBQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2 [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 828.27 21637830 BXGC0036405 (1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one C30H46O2 OVNLBUJGQPXGOJ-UNFHKAPWSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C=CC(=O)C1(C)C)C InChI=1S/C30H46O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h11,13,19-22,24-25,31H,1,9-10,12,14-17H2,2-8H3/t19-,20+,21+,22-,24+,25+,27+,28-,29+,30+/m0/s1 438.35 122179218 CHEMBL3581945 BXGC0036406 Lithospermicacid methyl ester C28H24O12 NFOCYHUCMXEHDG-YKMFFSNCSA-N COC(=O)[C@@H]1[C@H](Oc2c1c(/C=C/C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)ccc2O)c1ccc(c(c1)O)O InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+/t21-,24+,25-/m1/s1 (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid 552.13 25256837 CHEMBL473868 BXGC0036407 Osthenone C14H12O4 FNFVAKUIMOKUQL-ZZXKWVIFSA-N COc1ccc2c(c1/C=C/C(=O)C)oc(=O)cc2 InChI=1S/C14H12O4/c1-9(15)3-6-11-12(17-2)7-4-10-5-8-13(16)18-14(10)11/h3-8H,1-2H3/b6-3+ 7-methoxy-8-[(E)-3-oxobut-1-enyl]chromen-2-one 244.07 13917410 BXGC0036408 n.a C11H14O2S NXBRVEYWEMMPFQ-WEVVVXLNSA-N CS/C(=C/CCc1cccc(=O)o1)/C InChI=1S/C11H14O2S/c1-9(14-2)5-3-6-10-7-4-8-11(12)13-10/h4-5,7-8H,3,6H2,1-2H3/b9-5+ 210.07 BXGC0036409 Cynartriol C15H20O5 KJGYLZDPFMQEAP-BOWTYGHESA-N OC[C@@]1(O)C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C(C1)O)C InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h9-10,12-13,16-17,19H,1,3-6H2,2H3/t9-,10+,12-,13-,15-/m0/s1 (3R,3aR,6aR,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one 280.13 101369115 BXGC0036410 n.a C26H38O3 JLVBEXQDLDDXFM-SFMMMLIKSA-N OC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@H]2CC[C@]2([C@H]1Cc1cc(O)ccc1O2)C)C)C InChI=1S/C26H38O3/c1-23(16-27)10-5-11-24(2)20(23)8-12-25(3)21(24)9-13-26(4)22(25)15-17-14-18(28)6-7-19(17)29-26/h6-7,14,20-22,27-28H,5,8-13,15-16H2,1-4H3/t20-,21+,22+,23-,24+,25-,26+/m1/s1 398.28 BXGC0036411 n.a C30H36O17 OFDQNMIAAIPYCU-PEFZTMPWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4O[C@@H](CC(=O)c4c(c3OC)OC)c3ccc4c(c3)OCO4)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H36O17/c1-39-27-17(7-16-20(28(27)40-2)12(32)6-14(44-16)11-3-4-13-15(5-11)43-10-42-13)45-30-26(38)24(36)22(34)19(47-30)9-41-29-25(37)23(35)21(33)18(8-31)46-29/h3-5,7,14,18-19,21-26,29-31,33-38H,6,8-10H2,1-2H3/t14-,18+,19+,21+,22+,23-,24-,25+,26 668.2 BXGC0036412 Platambin C15H26O2 WKKJGHCXVKEJNU-QMIVOQANSA-N C=C1CC[C@H]([C@]2([C@@H]1[C@H](O)[C@H](CC2)C(C)C)C)O InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15+/m1/s1 (1R,2R,4aR,5R,8aR)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol 238.19 11746695 CHEMBL461400 BXGC0036413 ciwujianoside C4 C61H98O26 RHHSFOQSESHVRS-WYRPNKAHSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H] InChI=1S/C61H98O26/c1-25-36(64)40(68)44(72)51(80-25)85-48-32(24-77-27(3)62)83-50(47(75)43(48)71)79-23-31-39(67)42(70)46(74)53(82-31)87-55(76)61-19-17-56(4,5)21-29(61)28-11-12-34-58(8)15-14-35(57(6,7)33(58)13-16-60(34,10)59(28,9)18-20-61)84-54-49(38(66)30( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3 1246.63 21626482 CHEMBL3981731 BXGC0036414 Isoambreinolide C17H28O2 AQNLWBUTGIPKLD-OSRSDYAFSA-N O=C1CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C17H28O2/c1-12-6-7-13-15(2,3)9-5-10-16(13,4)17(12)11-8-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16+,17-/m1/s1 (4aS,7R,8R,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-one 264.21 15559824 BXGC0036415 Sarcocrassolide C20H28O3 DFVBARBOGQRBPH-PWRSXACBSA-N C/C/1=C\CC/C(=C/CC[C@]2([C@H](C[C@@H]3[C@@H](C1)OC(=O)C3=C)O2)C)/C InChI=1S/C20H28O3/c1-13-7-5-8-14(2)11-17-16(15(3)19(21)22-17)12-18-20(4,23-18)10-6-9-13/h8-9,16-18H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17+,18-,20-/m0/s1 316.2 643719 CHEMBL519251 BXGC0036416 Melibiose C12H22O11 DLRVVLDZNNYCBX-ZZFZYMBESA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1 (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 342.12 11458 BXGC0036417 n.a C30H48O4 ULPKIDBZGMDSDM-FFPDUJKQSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)[C@H](C(=O)O)C InChI=1S/C30H48O4/c1-18(25(33)34)19-9-14-30(17-31)16-15-28(5)20(24(19)30)7-8-22-27(4)12-11-23(32)26(2,3)21(27)10-13-29(22,28)6/h18-22,24,31H,7-17H2,1-6H3,(H,33,34)/t18-,19+,20-,21+,22-,24-,27+,28-,29-,30-/m1/s1 472.36 BXGC0036418 7,8-dehydropenstemoside C17H24O11 WUZGENDUAYSYJW-BKDJBYHXSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2C(=C[C@H]3O)C)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h3,5,8-13,15-16,18-22,24H,4H2,1-2H3/t8-,9-,10+,11-,12+,13-,15+,16+,17-/m1/s1 methyl (1S,4aR,5R,7aR)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 404.13 70684135 CHEMBL2048532 BXGC0036419 n.a C34H30O7 DFLKNPBHNWMIQQ-JLVIMGNISA-N O=C(OC[C@H](CC(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)C)/C=C/c1ccccc1 InChI=1S/C34H30O7/c1-21(20-39-27(36)15-14-22-10-6-4-7-11-22)18-26(35)30-31(38)24-16-17-34(2,3)41-32(24)29-25(19-28(37)40-33(29)30)23-12-8-5-9-13-23/h4-17,19,21,38H,18,20H2,1-3H3/b15-14+/t21-/m0/s1 550.2 BXGC0036420 Butyrylmallotochromene C26H30O8 KQDGTUWOPKXJII-UHFFFAOYSA-N CCCC(=O)c1c(O)c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O InChI=1S/C26H30O8/c1-7-8-17(28)19-22(31)15(21(30)14-9-10-26(4,5)34-25(14)19)11-16-23(32)18(13(3)27)20(29)12(2)24(16)33-6/h9-10,29-32H,7-8,11H2,1-6H3 1-[6-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]butan-1-one 470.19 189457 CHEMBL471480 BXGC0036421 desacetyl glutaryl 7-aminocephalosporanic acid C13H16N2O7S GRQXHIBWEUNUHL-BXKDBHETSA-N OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(CCCC(=O)O)O InChI=1S/C13H16N2O7S/c16-4-6-5-23-12-9(11(20)15(12)10(6)13(21)22)14-7(17)2-1-3-8(18)19/h9,12,16H,1-5H2,(H,14,17)(H,18,19)(H,21,22)/t9-,12-/m1/s1 (6R,7R)-7-(4-carboxybutanoylamino)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 344.07 6453255 BXGC0036422 ginsenoside Rk3 C36H60O8 AVXFIVJSCUOFNT-QXPABTKOSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2C(=C)CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10,21-32,37-42H,3,9,11-18H2,1-2,4-8H3/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36 (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 620.43 75412555 CHEMBL4215641 BXGC0036423 cis-Lamiophlomiside A C36H48O19 UMADJYFWGWTKSA-SUDONBCFSA-N COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)/C=C\c2ccc(c(c2)OC)O)ccc1O InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-21(39)23(13-19)48-3)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)22(12-18)47-2/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6-/t1 [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.28 100983068 BXGC0036424 n.a C26H26O13 HAPMSFLRGFAHHT-CVBYFTNPSA-N COC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H26O13/c1-10-4-12-19(14(27)5-10)23(32)20-13(21(12)30)6-11(35-2)7-15(20)38-26-25(34)24(33)22(31)16(39-26)9-37-18(29)8-17(28)36-3/h4-7,16,22,24-27,31,33-34H,8-9H2,1-3H3/t16-,22-,24+,25-,26-/m1/s1 546.14 BXGC0036425 n.a C28H30O16 HIKGELDUNIPULL-MSEUIOMGSA-N OC[C@H]1O[C@@H](Oc2cc3c(c(c2C)O)C(=O)c2c(C3=O)cc(cc2)O)[C@@H]([C@@H]([C@H]1O)OC(=O)C)O[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H30O16/c1-8-14(6-13-16(17(8)32)19(34)11-4-3-10(31)5-12(11)18(13)33)41-28-25(24(40-9(2)30)20(35)15(7-29)42-28)43-27-23(38)21(36)22(37)26(39)44-27/h3-6,15,20-29,31-32,35-39H,7H2,1-2H3/t15-,20+,21-,22-,23+,24-,25-,26-,27+,28-/m1/s1 622.15 BXGC0036426 robinin C33H40O19 PEFASEPMJYRQBW-WRJKVXCUSA-N Oc1ccc(cc1)c1oc2cc(O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@@H](C(C1O)O)O)O InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10?,11?,17?,19-,20-, 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 740.22 44258757 BXGC0036427 Vernomenin C15H16O5 OLUMHNYQQSDTDB-QRTYIDKZSA-N C=CC12COC(=O)C(=C)C2C([C@H]2C(C1)OC(=O)C2=C)O InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9?,10-,11?,12?,15?/m1/s1 (3aS)-8a-ethenyl-4-hydroxy-3,5-dimethylidene-3a,4,4a,8,9,9a-hexahydrofuro[3,2-g]isochromene-2,6-dione 276.1 5315195 BXGC0036428 Artemether C16H26O5 SXYIRMFQILZOAM-LJXHFVHTSA-N CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16?/m1/s1 298.18 45357887 BXGC0036429 OCTADECANAL C18H36O FWWQKRXKHIRPJY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC=O InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 octadecanal 268.28 12533 OCD BXGC0036430 n.a C17H32O11 VLRGBWXSYFMTKJ-LDFJCCSMSA-N OC[C@H]1O[C@H](OCCC(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H32O11/c1-7(2)3-4-25-17-15(13(23)11(21)9(6-19)27-17)28-16-14(24)12(22)10(20)8(5-18)26-16/h7-24H,3-6H2,1-2H3/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17+/m1/s1 412.19 BXGC0036431 Graphislactone H C17H16O6 ZKPINXURUNKUFT-UHFFFAOYSA-N COc1cc(O)c2c(c1)c1c(C)cc(c(c1oc2=O)OC)OC InChI=1S/C17H16O6/c1-8-5-12(21-3)15(22-4)16-13(8)10-6-9(20-2)7-11(18)14(10)17(19)23-16/h5-7,18H,1-4H3 7-hydroxy-3,4,9-trimethoxy-1-methylbenzo[c]chromen-6-one 316.09 11529770 BXGC0036432 Tenuifoliose E C58H72O33 QKNQBMVTXMAQBD-MBHGTFPCSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(cc1)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)OC(=O)/C=C/c1ccc(c InChI=1S/C58H72O33/c1-25(63)79-23-36-48(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)50(87-56-47(76)49(41(70)34(21-61)83-56)86-54-45(74)43(72)39(68)32(19-59)81-54)51(88-55-46(75)44(73)40(69)33(20-60)82-55)57(84-36)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5 1296.4 6326142 BXGC0036433 Digalactosyldiacylglycerol C49H88O15 QZXMUPATKGLZAP-DXLAUQRQSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16, [(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate 916.61 10724471 BXGC0036434 Isobyakangelicol C17H16O6 GYJATVZZLSOXTA-UHFFFAOYSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OCC(=O)C(C)C InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,9H,8H2,1-3H3 4-methoxy-9-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one 316.09 5318521 BXGC0036435 WILFORNINE E C36H43NO18 FUYMUDYPTJUYIB-UNUMPZNKSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H](C(=O)[C@H]1OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@](C(=O)O3)(C)O)(C)O InChI=1S/C36H43NO18/c1-16(38)48-15-35-27(52-19(4)41)24(43)23-26(51-18(3)40)36(35)34(8,47)28(25(50-17(2)39)29(35)53-20(5)42)54-31(45)32(6,46)12-11-22-21(10-9-13-37-22)30(44)49-14-33(23,7)55-36/h9-10,13,23,25-29,46-47H,11-12,14-15H2,1-8H3/t23-,25+,26-,27-,2 777.25 44584751 CHEMBL450102 BXGC0036436 n.a C8H14 AGZNHDUBGPTFIN-RXLGXGPVSA-N C/C=C/[C@H](C=C)CC InChI=1S/C8H14/c1-4-7-8(5-2)6-3/h4-5,7-8H,2,6H2,1,3H3/b7-4+/t8-/m1/s1 110.11 BXGC0036437 spermine C10H26N4 PFNFFQXMRSDOHW-BFGUONQLSA-N NCCCN[13CH2]CC[13CH2]NCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/i7+1,8+1 N,N'-bis(3-aminopropyl)butane-1,4-diamine 202.22 10655817 BXGC0036438 Jamaicin C22H18O6 WITLAWYGGVAFLU-UHFFFAOYSA-N COc1cc2OCOc2cc1c1coc2c(c1=O)ccc1c2C=CC(O1)(C)C InChI=1S/C22H18O6/c1-22(2)7-6-12-16(28-22)5-4-13-20(23)15(10-25-21(12)13)14-8-18-19(27-11-26-18)9-17(14)24-3/h4-10H,11H2,1-3H3 3-(6-methoxy-1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-f]chromen-4-one 378.11 12304682 CHEMBL3758966 BXGC0036439 N-Isobutyl-(2E,4E)-Dodecadienamide C16H29NO BBRMJCAPNGJKEM-AQASXUMVSA-N CCCCCCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+ (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide 251.22 6443006 50212599 CHEMBL426912 BXGC0036440 2-Methoxy-4-[[(2S)-3beta-[(beta-D-glucopyranosyloxy)methyl]-7-methoxy-5-[(E)-3-hydroxy-1-propenyl]-2,3-dihydrobenzofuran]-2alpha-yl]phenol C26H32O11 HCCQMPYJVVKWJT-QXGRHDLQSA-N OC/C=C/c1cc(OC)c2c(c1)[C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[C@H](O2)c1ccc(c(c1)OC)O InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 520.19 13648575 BXGC0036441 Quisqualate C5H7N3O5 ASNFTDCKZKHJSW-REOHCLBHSA-N OC(=O)[C@H](Cn1oc(=O)nc1O)N InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1 (2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid 189.04 40539 DB02999 QUS 17660 CHEMBL279956 BXGC0036442 (+)-Isoliensinine C37H42N2O6 AJPXZTKPPINUKN-IOWSJCHKSA-N COc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1N(C)CCc3c1cc(O)c(c3)OC)c(c2)OC InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31+/m0/s1 (1R)-1-[[4-hydroxy-3-[[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 610.3 71210437 BXGC0036443 Udosaponin B C48H76O19 NFZYDZXHKFHPGA-WVSAFMKXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R 956.5 21635582 BXGC0036444 n.a C22H34O3 HUJJMXMBEMUVOX-AWFLHDHLSA-N CCO[C@H]1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 InChI=1S/C22H34O3/c1-6-24-19-14-16(20(23)25-19)9-10-17-15(2)8-11-18-21(3,4)12-7-13-22(17,18)5/h9,17-19H,2,6-8,10-14H2,1,3-5H3/b16-9+/t17-,18-,19-,22+/m0/s1 (3E,5S)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-ethoxyoxolan-2-one 346.25 97354637 BXGC0036445 p-Coumaryl alcohol 4-O-glucoside C15H20O7 CRVXJSNSTGEXDX-HHMSBIESSA-N OC/C=C/c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol 312.12 5280847 BXGC0036446 scuterivulactone D C27H34O7 OLMPIDWZCBHRNQ-VBCSIWJFSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CC[C@H]([C@]([C@]2(C)[C@H](C[C@]1(C)O)OC(=O)c1ccccc1)(C)O)O InChI=1S/C27H34O7/c1-24(13-12-17-14-22(29)33-16-17)19-10-11-20(28)27(4,32)26(19,3)21(15-25(24,2)31)34-23(30)18-8-6-5-7-9-18/h5-9,12-14,19-21,28,31-32H,10-11,15-16H2,1-4H3/b13-12+/t19-,20-,21+,24-,25+,26+,27+/m1/s1 [(1S,3S,4R,4aR,7R,8R,8aS)-3,7,8-trihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate 470.23 6443900 BXGC0036447 Isoteolin C19H21NO4 LINHZVMHXABQLB-CYBMUJFWSA-N COc1cc2c(cc1O)C[C@@H]1c3c2c(O)c(OC)cc3CCN1C InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m1/s1 (6aR)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol 327.15 6971182 BXGC0036448 n.a C21H36O8 MLLIKADUPHWUDA-CTQFZGEGSA-N OC[C@@H]1O[C@@H](OC[C@]2(O)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)[C@]3(C)CO)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-10-3-4-11-14(10)15-12(20(15,2)8-23)5-6-21(11,27)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11+,12-,13+,14-,15-,16-,17+,18+,19-,20-,21-/m1/s1 416.24 BXGC0036449 n.a C5H9N3O3 UZFZWWMIJQSJMA-VKHMYHEASA-N N=C1NOCC[C@H](N1)C(=O)O InChI=1S/C5H9N3O3/c6-5-7-3(4(9)10)1-2-11-8-5/h3H,1-2H2,(H,9,10)(H3,6,7,8)/t3-/m0/s1 159.06 130768728 BXGC0036450 (S)-13-Methylpentadecanoic acid C16H32O2 WWASUAHHCLARMF-HNNXBMFYSA-N CC[C@@H](CCCCCCCCCCCC(=O)O)C InChI=1S/C16H32O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)/t15-/m0/s1 (13S)-13-methylpentadecanoic acid 256.24 12113497 BXGC0036451 Des-O-methylicariin C33H42O15 HUUIECVKUUJRGR-JDBHOZPRSA-N OC[C@H]1O[C@@H](OC(CCc2c(O)cc(c3c2CC(=C(C3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H42O15/c1-13-23(38)26(41)28(43)31(45-13)47-30-17(14-4-6-15(35)7-5-14)10-18-16(19(36)11-20(37)22(18)25(30)40)8-9-33(2,3)48-32-29(44)27(42)24(39)21(12-34)46-32/h4-7,11,13,21,23-24,26-29,31-32,34-39,41-44H,8-10,12H2,1-3H3/t13-,21+,23-,24+,26+,27- 6,8-dihydroxy-3-(4-hydroxyphenyl)-5-[3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4H-naphthalen-1-one 678.25 5316595 BXGC0036452 n.a C27H34O12 YMNCHYBBYDAUSZ-SLIRKQLYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=CC(=O)C3)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,14,16-22,25,28,30-32H,7-10H2,1-3H3/t14-,16+,17-,18+,19+,20-,21+,22-,25+,26-,27+/m1/s1 methyl (2S,4aS,6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4,9-dioxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate 550.21 21636046 BXGC0036453 n.a C14H22O KCJRCXPCPMUIHN-UHFFFAOYSA-N CC(COc1ccc(cc1C(C)C)C)C InChI=1S/C14H22O/c1-10(2)9-15-14-7-6-12(5)8-13(14)11(3)4/h6-8,10-11H,9H2,1-5H3 206.17 BXGC0036454 Clethroidoside D C52H84O21 LXYNMISGVPYMHU-LGZUVIOGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H84O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-6 1044.55 56598062 CHEMBL1927849 BXGC0036455 (S)-3-Nonanol C9H20O GYSCXPVAKHVAAY-VIFPVBQESA-N CCCCCC[C@H](CC)O InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3/t9-/m0/s1 (3S)-nonan-3-ol 144.15 6999726 BXGC0036456 Xambioona C25H24O4 FGJUXFVUOCKRCY-UHFFFAOYSA-N O=C1CC(Oc2c1ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C25H24O4/c1-24(2)11-9-16-13-15(5-7-20(16)28-24)22-14-19(26)17-6-8-21-18(23(17)27-22)10-12-25(3,4)29-21/h5-13,22H,14H2,1-4H3 2-(2,2-dimethylchromen-6-yl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one 388.17 14769500 BXGC0036457 NIVALENOL C15H20O7 UKOTXHQERFPCBU-CBQHGRCVSA-N OC[C@@]12[C@@H](C=C(C(=O)C1O)C)O[C@H]1[C@]3([C@]2(C)[C@H](O)[C@H]1O)OC3 InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11?,12-,13-,14-,15-/m1/s1 312.12 6325746 BXGC0036458 4-(2-Methylbutan-2-Yl)Phenol C11H16O NRZWYNLTFLDQQX-UHFFFAOYSA-N CCC(c1ccc(cc1)O)(C)C InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3 4-(2-methylbutan-2-yl)phenol 164.12 6643 50410536 CHEMBL195693 BXGC0036459 n.a C36H38N4O6 DOFYAVLOCYRMIV-LOAKPLFLSA-N COC(=O)CC[C@H]1[C@H](C)C2=N/C/1=C/1\c3[nH]c(c(c3C(=O)[C@]1(O)C(=O)OC)C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CC)C InChI=1S/C36H38N4O6/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)45-7)32(39-25)31-33-30(34(42)36(31,44)35(43)46-8)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,37,40,44H,1,10-12H2,2-8H3/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,32- 622.28 CHEMBL500593 BXGC0036460 n.a C20H26O6 BIYAQPXWQINOPG-RJDAIGFASA-N O[C@@H]1[C@H](C)[C@@H]2C(=O)O[C@]3([C@@]2([C@H]([C@H]1O)[C@@]1(C)[C@H](O)C(=O)C=C(C1=C3)C)C)C InChI=1S/C20H26O6/c1-8-6-11(21)16(24)19(4)10(8)7-18(3)20(5)12(17(25)26-18)9(2)13(22)14(23)15(19)20/h6-7,9,12-16,22-24H,1-5H3/t9-,12-,13-,14+,15-,16-,18-,19+,20+/m1/s1 362.17 BXGC0036461 chantriolide C C38H54O15 QKJMGMVEODCHCQ-PKIWOSNNSA-N OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)[C@@H](OC(=O)C)C[C@H]2[C@H]3[C@@H]3O[C@@H]3[C@@]3([C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H54O15/c1-14-9-22(51-34(45)18(14)13-47-35-29(44)28(43)27(42)24(12-39)52-35)15(2)19-7-8-20-26-21(10-25(36(19,20)5)48-16(3)40)37(6)32(49-17(4)41)30-23(50-30)11-38(37,46)33-31(26)53-33/h15,19-33,35,39,42-44,46H,7-13H2,1-6H3/t15-,19+,20-,21-,22+,2 750.35 101489538 BXGC0036462 Inuroyleanol C21H30O4 ACKWWYIXLTYJCG-ZSEKCTLFSA-N COc1c(O)c2c(c(c1C(C)C)O)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C21H30O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)18(24)19(14)25-6/h11,13,23-24H,7-10H2,1-6H3/t13-,21-/m0/s1 (4aS,10aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 346.21 15386508 CHEMBL1813347 BXGC0036463 6alpha-(Abieta-6,8,11,13-tetraene-12-yloxy)abieta-8,11,13-triene-7alpha,12-diol C40H56O3 BVXJJUVTDVHJFN-WYQIBVNASA-N CC(c1cc2C=C[C@@H]3[C@](c2cc1O[C@H]1[C@@H](O)c2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O)(C)CCCC3(C)C)C InChI=1S/C40H56O3/c1-23(2)26-20-28-30(21-31(26)41)40(10)18-12-16-38(7,8)36(40)35(34(28)42)43-32-22-29-25(19-27(32)24(3)4)13-14-33-37(5,6)15-11-17-39(29,33)9/h13-14,19-24,33-36,41-42H,11-12,15-18H2,1-10H3/t33-,34-,35-,36-,39+,40+/m0/s1 (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,10-diol 584.42 11635634 BXGC0036464 lotaustralin C11H19NO6 WEWBWVMTOYUPHH-QHAQEBJBSA-N OC[C@H]1O[C@@H](O[C@@](C#N)(CC)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1 (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile 261.12 441467 BXGC0036465 n.a C22H34O4 XPUKBYCPQHTOBB-BHMKJSQQSA-N CC(=O)O[C@H]1C[C@@H]([C@H]2[C@@]1(C)C[C@@H]1O[C@@]1(C)CC[C@@H](C(=C)CC2)O)C(=C)C InChI=1S/C22H34O4/c1-13(2)16-11-19(25-15(4)23)21(5)12-20-22(6,26-20)10-9-18(24)14(3)7-8-17(16)21/h16-20,24H,1,3,7-12H2,2,4-6H3/t16-,17+,18+,19+,20+,21-,22+/m1/s1 362.25 70676030 BXGC0036466 hyosgerin C22H20O9 OPHOIUCADFRJAM-IEBWSBKVSA-N COc1cc(ccc1O)[C@H]1Oc2c(O[C@@H]1COC(=O)C)c(OC)cc1c2oc(=O)cc1 InChI=1S/C22H20O9/c1-11(23)28-10-17-19(12-4-6-14(24)15(8-12)26-2)31-22-20-13(5-7-18(25)30-20)9-16(27-3)21(22)29-17/h4-9,17,19,24H,10H2,1-3H3/t17-,19-/m1/s1 [(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-9-oxo-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-3-yl]methyl acetate 428.11 11546423 BXGC0036467 n.a C39H39O20 TYKGCXRLUSHVLL-AHGBRNEUSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@@H]1O[C@@H](OC2=C(O[C]3C(=C2)C(=CC(=C3)O)O[C@H]2O[C@@H](COC(=C)C(=O)O)[C@H]([C@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C39H39O20/c1-16(37(51)52)53-14-27-30(45)32(47)34(49)38(58-27)56-25-12-20(41)11-24-21(25)13-26(36(55-24)18-5-8-22(42)23(43)10-18)57-39-35(50)33(48)31(46)28(59-39)15-54-29(44)9-4-17-2-6-19(40)7-3-17/h2-13,27-28,30-35,38-43,45-50H,1,14-15H2,(H,51,52 828.21 BXGC0036468 (6Z)-1beta,8aalpha-Dimethyl-4beta-chloro-5-(hydroxymethyl)-8alpha,9beta,13alpha-triacetoxy-12-methylene-5beta,13abeta-epoxy-3aalpha,4,5,8,8a,9,10,11,12,12abeta,13,13a-dodecahydrobenzo[4,5]cyclodeca[1,2-b]furan-2(1H)-one C26H33ClO10 ZRZXIRDSOAIGOX-MMPADBQXSA-N OC[C@@]12/C=C\[C@H](OC(=O)C)[C@@]3([C@@H]([C@@H]([C@@]4(O1)[C@H]([C@H]2Cl)OC(=O)[C@@H]4C)OC(=O)C)C(=C)CC[C@@H]3OC(=O)C)C InChI=1S/C26H33ClO10/c1-12-7-8-17(33-14(3)29)24(6)18(34-15(4)30)9-10-25(11-28)20(27)22-26(37-25,13(2)23(32)36-22)21(19(12)24)35-16(5)31/h9-10,13,17-22,28H,1,7-8,11H2,2-6H3/b10-9-/t13-,17-,18-,19+,20+,21-,22-,24+,25+,26+/m0/s1 540.18 25194849 BXGC0036469 surinamensin C22H28O6 LNEPYGTUEWFPKT-BUNWUOFNSA-N C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)C InChI=1S/C22H28O6/c1-7-8-15-9-10-17(18(11-15)24-3)28-14(2)21(23)16-12-19(25-4)22(27-6)20(13-16)26-5/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1 (1R,2R)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol 388.19 5281868 CHEMBL2313009 BXGC0036470 Flavenochromane B C25H26O6 VBVBDUDAYZYKEQ-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2c3CCC(Oc3c3c(c2c(=O)c1O)OC(CC3)(C)C)(C)C InChI=1S/C25H26O6/c1-24(2)11-9-15-21(30-24)16-10-12-25(3,4)31-23(16)17-18(27)19(28)20(29-22(15)17)13-5-7-14(26)8-6-13/h5-8,26,28H,9-12H2,1-4H3 422.17 11327657 BXGC0036471 n.a C27H44O3 IQDKIMJGXXRZGR-CUDWRYCFSA-N OC[C@@H](CCC1=C(C)[C@H]2[C@@H](O1)C[C@H]1[C@]2(C)CC[C@@H]2[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](C1)O)C InChI=1S/C27H44O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16,18-22,24-25,28-29H,5-15H2,1-4H3/t16-,18-,19-,20+,21-,22-,24+,25+,26+,27+/m1/s1 416.33 BXGC0036472 n.a C22H24O8 MTCCNECIBBDUNH-JTSKRJEESA-N COc1cc(ccc1OC(=O)C)[C@@H]1OCOC[C@H]1c1ccc(c(c1)OC)OC(=O)C InChI=1S/C22H24O8/c1-13(23)29-18-7-5-15(9-20(18)25-3)17-11-27-12-28-22(17)16-6-8-19(30-14(2)24)21(10-16)26-4/h5-10,17,22H,11-12H2,1-4H3/t17-,22-/m0/s1 [4-[(4R,5R)-4-(4-acetyloxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenyl] acetate 416.15 21591953 BXGC0036473 (1S,2S,4R,8R)-p-Menthane-2,8,9-triol C10H20O3 QOYJDVFOAJUXAR-JXUBOQSCSA-N OC[C@@]([C@@H]1CC[C@@H]([C@H](C1)O)C)(O)C InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8+,9-,10-/m0/s1 (2R)-2-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol 188.14 21593212 BXGC0036474 26-Hydroxy-dammara-20,24-dien-3-one C30H48O2 GQNLRMVMODTKOO-YUICVKHOSA-N OC/C(=C/CCC(=C)C1CCC2(C1CCC1[C@@]2(C)CCC2[C@]1(C)CCC(=O)C2(C)C)C)/C InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-29(6)23(22)11-12-25-28(5)16-15-26(32)27(3,4)24(28)14-18-30(25,29)7/h9,22-25,31H,2,8,10-19H2,1,3-7H3/b20-9+/t22?,23?,24?,25?,28-,29?,30+/m0/s1 (8R,10R)-17-[(5E)-7-hydroxy-6-methylhepta-1,5-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 440.37 5318180 BXGC0036475 n.a C15H26O2 DGZPYTSARMEKSO-SBJFKYEJSA-N CC([C@@H]1CC[C@@]([C@H]2[C@H]1C=C(C)[C@H](C2)O)(C)O)C InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13+,14-,15+/m0/s1 238.19 BXGC0036476 D-Glutamate C5H9NO4 WHUUTDBJXJRKMK-GSVOUGTGSA-N OC(=O)CC[C@H](C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 (2R)-2-aminopentanedioic acid 147.05 23327 DB02517 DGL 26431 CHEMBL76232 BXGC0036477 Pallidol C28H22O6 YNVJOQCPHWKWSO-GRYSOXMCSA-N Oc1cc(O)c2c(c1)C1[C@H]([C@@H]2c2ccc(cc2)O)c2c([C@H]1c1ccc(cc1)O)c(O)cc(c2)O InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28?/m1/s1 (5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol 454.14 9890174 BXGC0036478 frangufoline C31H42N4O4 TVUQUDJOLFMOKT-SPZUWTHGSA-N CC(C[C@@H]1N=C(O)[C@@H](N=C([C@@H](N(C)C)Cc2ccccc2)O)[C@@H](Oc2ccc(/C=C\N=C1O)cc2)C(C)C)C InChI=1S/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-/t25-,26-,27-,28-/m0/s1 (2S)-2-(dimethylamino)-N-[(2Z,6S,9S,10S)-6-(2-methylpropyl)-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-phenylpropanamide 534.32 11731186 CHEMBL465983 BXGC0036479 3-methyluracil C5H6N2O2 VPLZGVOSFFCKFC-UHFFFAOYSA-N Cn1c(O)nccc1=O InChI=1S/C5H6N2O2/c1-7-4(8)2-3-6-5(7)9/h2-3H,1H3,(H,6,9) 3-methyl-1H-pyrimidine-2,4-dione 126.04 79066 BXGC0036480 pseudaconitine C25H41NO8 WZGCQIYOKDLWMF-MNDTZMJDSA-N COCC12CN(CC)C3C4([C@@H]2C(OC)C3[C@@]2([C@@H]3C4C[C@@](C3O)([C@H](C2)OC)O)O)C(CC1O)OC InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12?,13?,14?,15-,16+,17?,18?,19+,20?,21?,22?,23-,24+,25?/m0/s1 483.28 78358520 BXGC0036481 n.a C31H34O7 GTBLNKUNAKLOPZ-FTBTWKQCSA-N CO[C@]12OC(=O)C(=C1C1=C3[C@]([C@H]2O)(C)[C@@H]2C[C@@H]2[C@@]3(O)C[C@@H]2[C@@]31OC(=O)C(=C3C[C@@H]1[C@]2(C)[C@@H]2C[C@@H]2C1=C)C)C InChI=1S/C31H34O7/c1-11-14-7-17(14)27(4)15(11)8-16-12(2)24(32)37-30(16)20(27)10-29(35)19-9-18(19)28(5)23(29)22(30)21-13(3)25(33)38-31(21,36-6)26(28)34/h14-15,17-20,26,34-35H,1,7-10H2,2-6H3/t14-,15+,17-,18-,19+,20+,26-,27-,28+,29+,30+,31+/m1/s1 518.23 54671618 CHEMBL3808702 BXGC0036482 24-oxocycloartanol C30H50O2 IQGSJIIKMZFWSP-XLWCLXEDSA-N O=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19-21,23-25,32H,8-18H2,1-7H3/t20-,21-,23+,24+,25+,27-,28+,29-,30+/m1/s1 442.38 44423570 CHEMBL225869 BXGC0036483 11,12,13-Trihydroxy-4(15),8-eudesmadiene-9-one C15H22O4 PXBZMGHIEDYLOI-JSGCOSHPSA-N OCC(C1=CC(=O)[C@@]2([C@@H](C1)C(=C)CCC2)C)(CO)O InChI=1S/C15H22O4/c1-10-4-3-5-14(2)12(10)6-11(7-13(14)18)15(19,8-16)9-17/h7,12,16-17,19H,1,3-6,8-9H2,2H3/t12-,14-/m0/s1 (4aS,8aS)-8a-methyl-5-methylidene-3-(1,2,3-trihydroxypropan-2-yl)-4a,6,7,8-tetrahydro-4H-naphthalen-1-one 266.15 639678 BXGC0036484 tomentodiplacone B C26H30O7 SHWLJHMWQFNVAC-DETBAYCCSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/C/C=C/C(O)(C)C)\C)O InChI=1S/C26H30O7/c1-15(6-5-11-26(2,3)31)7-9-17-19(28)13-23-24(25(17)30)20(29)14-21(33-23)16-8-10-18(27)22(12-16)32-4/h5,7-8,10-13,21,27-28,30-31H,6,9,14H2,1-4H3/b11-5+,15-7+/t21-/m0/s1 (2S)-5,7-dihydroxy-6-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienyl]-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 454.2 24861960 CHEMBL517927 BXGC0036485 3,4-Dihydroverbenalin C17H26O10 GOUKNTWZECJCMH-BXMCUSTPSA-N OC[C@@H]1O[C@@H](OC2OCC(C3C2C(C)CC3=O)CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-6-2-8(19)12-7(3-10(20)21)5-25-16(11(6)12)27-17-15(24)14(23)13(22)9(4-18)26-17/h6-7,9,11-18,22-24H,2-5H2,1H3,(H,20,21)/t6?,7?,9-,11?,12?,13+,14-,15+,16?,17-/m0/s1 2-[7-methyl-5-oxo-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]acetic acid 390.15 5316746 BXGC0036486 hirsuteine C22H26N2O3 TZUGIFAYWNNSAO-XPOGPMDLSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1cccc2)/C(=O)OC InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20-/m0/s1 methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 366.19 3037997 CHEMBL4216525 BXGC0036487 2-Ethyl-1-decene C12H24 KOGYHNNTUZDGRV-UHFFFAOYSA-N CCCCCCCCC(=C)CC InChI=1S/C12H24/c1-4-6-7-8-9-10-11-12(3)5-2/h3-11H2,1-2H3 3-methylideneundecane 168.19 550798 BXGC0036488 Psilotin C17H20O8 NHQCBCFHSBCPOB-HJIDVSFMSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H20O8/c18-8-12-14(20)15(21)16(22)17(25-12)23-10-6-4-9(5-7-10)11-2-1-3-13(19)24-11/h1,3-7,11-12,14-18,20-22H,2,8H2/t11-,12+,14+,15-,16+,17+/m0/s1 (2S)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydropyran-6-one 352.12 6452048 BXGC0036489 Isorinic acid C18H16O7 ZIUGAQNCXNLSFT-KZJSRBBCSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(cc1)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C18H16O7/c19-13-5-1-12(2-6-13)10-16(18(23)24)25-17(22)8-4-11-3-7-14(20)15(21)9-11/h1-9,16,19-21H,10H2,(H,23,24)/b8-4+/t16-/m1/s1 (2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-(4-hydroxyphenyl)propanoic acid 344.09 25245063 BXGC0036490 (20S)-Protopanaxadiol C30H52O3 PYXFVCFISTUSOO-HKUCOEKDSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 460.39 11213350 50423990 CHEMBL375563 BXGC0036491 Pipataline C19H28O2 CXFWEZQTIXOIEV-VAWYXSNFSA-N CCCCCCCCCC/C=C/c1ccc2c(c1)OCO2 InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14-18-19(15-17)21-16-20-18/h11-15H,2-10,16H2,1H3/b12-11+ 5-[(E)-dodec-1-enyl]-1,3-benzodioxole 288.21 9922008 BXGC0036492 (2S)-6-geranylpinostrobin C26H30O4 UDCNIVAKSBVBTO-CAVPUYEOSA-N COc1cc2O[C@@H](CC(=O)c2c(c1C/C=C(/CCC=C(C)C)\C)O)c1ccccc1 InChI=1S/C26H30O4/c1-17(2)9-8-10-18(3)13-14-20-23(29-4)16-24-25(26(20)28)21(27)15-22(30-24)19-11-6-5-7-12-19/h5-7,9,11-13,16,22,28H,8,10,14-15H2,1-4H3/b18-13+/t22-/m0/s1 (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 406.21 44444914 CHEMBL399909 BXGC0036493 3-[(E)-1,3-Benzodioxole-5-ylmethylene]-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one C18H14O5 IWGDMPARPQGLLA-WUXMJOGZSA-N COc1ccc2c(c1)OC/C(=C\c1ccc3c(c1)OCO3)/C2=O InChI=1S/C18H14O5/c1-20-13-3-4-14-16(8-13)21-9-12(18(14)19)6-11-2-5-15-17(7-11)23-10-22-15/h2-8H,9-10H2,1H3/b12-6+ (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-7-methoxychromen-4-one 310.08 101489712 BXGC0036494 Taxuspine O C26H36O10 YBKLIOKMYMZPJB-MDWMNUHPSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@@H](O)C[C@@H](C(=C)[C@H]2[C@@H]([C@]2(C1=C(C)C(=O)C2)C(O)(C)C)OC(=O)C)O InChI=1S/C26H36O10/c1-11-16(30)9-18(32)25(8)20(11)22(35-14(4)28)26(24(6,7)33)10-17(31)12(2)19(26)21(34-13(3)27)23(25)36-15(5)29/h16,18,20-23,30,32-33H,1,9-10H2,2-8H3/t16-,18-,20-,21+,22-,23-,25+,26-/m0/s1 [(4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,10-diacetyloxy-6,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] acetate 508.23 5321756 CHEMBL367055 BXGC0036495 n.a C15H20O8 WPYITBHVUBHJHS-UXXRCYHCSA-N COCC(=O)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H20O8/c1-21-7-10(17)8-2-4-9(5-3-8)22-15-14(20)13(19)12(18)11(6-16)23-15/h2-5,11-16,18-20H,6-7H2,1H3/t11-,12-,13+,14-,15-/m1/s1 328.12 BXGC0036496 (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol C15H28O3 LPCGSRPICJBRCD-XGUBFFRZSA-N CC(=CCC[C@@H]([C@]1(O)CC[C@]([C@@H](C1)O)(C)O)C)C InChI=1S/C15H28O3/c1-11(2)6-5-7-12(3)15(18)9-8-14(4,17)13(16)10-15/h6,12-13,16-18H,5,7-10H2,1-4H3/t12-,13+,14-,15-/m0/s1 (1S,2R,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexane-1,2,4-triol 256.2 10967106 BXGC0036497 2''-O-glycosylisovitexin C27H30O15 RQTTXGQDIROLTQ-MCUFNYIOSA-N OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25?,26-,27+/m1/s1 6-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 101698596 BXGC0036498 evocarpine C23H33NO HWFYWIVOYBPLQU-VOTSOKGWSA-N CCCC/C=C/CCCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6+ 1-methyl-2-[(E)-tridec-8-enyl]quinolin-4-one 339.26 5374379 BXGC0036499 n.a C20H24O3 NLSPLEIAOWRBOI-OBZTVWKBSA-N O=C1OC[C@]23C1=CC=C[C@H]3[C@]([C@H](CC2)C)(C)CCc1cocc1 InChI=1S/C20H24O3/c1-14-6-10-20-13-23-18(21)16(20)4-3-5-17(20)19(14,2)9-7-15-8-11-22-12-15/h3-5,8,11-12,14,17H,6-7,9-10,13H2,1-2H3/t14-,17-,19+,20-/m0/s1 312.17 BXGC0036500 leucophleoxol C20H32O3 PIJPBDSFAHXVGP-NGMKBNETSA-N O[C@@H]1C[C@](C)(C=C2[C@H]1[C@@]1(C)[C@H](O)CCC([C@@H]1CC2)(C)C)[C@@H]1CO1 InChI=1S/C20H32O3/c1-18(2)8-7-15(22)20(4)14(18)6-5-12-9-19(3,16-11-23-16)10-13(21)17(12)20/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14+,15-,16+,17-,19+,20-/m1/s1 (4R,4aS,4bS,5R,7R,10aS)-1,1,4a,7-tetramethyl-7-[(2R)-oxiran-2-yl]-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,5-diol 320.24 102239745 BXGC0036501 4-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-1,3,5-Trihydroxyxanthen-9-One C23H24O5 PCKHKINJZFNYEO-GXDHUFHOSA-N C/C(=C\Cc1c(O)cc(c2c1oc1c(O)cccc1c2=O)O)/CCC=C(C)C InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19(26)20-21(27)16-8-5-9-17(24)22(16)28-23(15)20/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10+ 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxyxanthen-9-one 380.16 15127379 CHEMBL482023 BXGC0036502 n.a C12H14N2O XRZDSPVDZKCARG-UHFFFAOYSA-N O=C1C=Cc2c3C1=N(C)(C)CCc3c[nH]2 InChI=1S/C12H14N2O/c1-14(2)6-5-8-7-13-9-3-4-10(15)12(14)11(8)9/h3-4,7,13H,5-6H2,1-2H3 202.11 5316436 BXGC0036503 16,17-Dihydroxykaura-18-one C20H32O3 ACIODAKBJVREKJ-MAPHFDCTSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(C=O)CCC1)C InChI=1S/C20H32O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h12,14-16,22-23H,3-11,13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20+/m1/s1 320.24 44575992 CHEMBL491381 BXGC0036504 Icaritin C21H20O6 TUUXBSASAQJECY-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 368.13 5318980 50272527 CHEMBL498485 BXGC0036505 Geranyl 2-methylbutyrate C15H26O2 PEQMAZJTEUEQJP-JLHYYAGUSA-N CCC(C(=O)OC/C=C(/CCC=C(C)C)\C)C InChI=1S/C15H26O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h8,10,14H,6-7,9,11H2,1-5H3/b13-10+ [(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylbutanoate 238.19 6437648 BXGC0036506 4-Propyl-6beta,7alpha,10,10-tetramethyl-6,7-dihydro-2H,8H,10H-benzo[1,2-b:3,4-b':5,6-b'']tripyran-2,8-dione C22H24O5 QOFDITUHNAYYJC-RYUDHWBXSA-N CCCc1cc(=O)oc2c1c1O[C@@H](C)[C@@H](C(=O)c1c1c2C=CC(O1)(C)C)C InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-19-14-8-9-22(4,5)27-20(14)17-18(24)11(2)12(3)25-21(17)16(13)19/h8-12H,6-7H2,1-5H3/t11-,12-/m0/s1 368.16 12444385 BXGC0036507 n.a C20H24O9S IHFCQBGVSIXPDS-KPHUOKFYSA-M OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1COS(=O)(=O)O)c1ccc(c(c1)OC)[O-])O InChI=1S/C20H24O9S/c1-27-18-6-11(3-4-16(18)22)20-14-8-17(23)19(28-2)7-12(14)5-13(9-21)15(20)10-29-30(24,25)26/h3-4,6-8,13,15,20-23H,5,9-10H2,1-2H3,(H,24,25,26)/p-1/t13-,15-,20-/m0/s1 439.11 BXGC0036508 Calophyllin B C18H16O4 APHJPNXEBUUMKB-UHFFFAOYSA-N CC(=CCc1ccc2c(c1O)oc1c(c2=O)c(O)ccc1)C InChI=1S/C18H16O4/c1-10(2)6-7-11-8-9-12-17(21)15-13(19)4-3-5-14(15)22-18(12)16(11)20/h3-6,8-9,19-20H,7H2,1-2H3 1,5-dihydroxy-6-(3-methylbut-2-enyl)xanthen-9-one 296.1 5281624 BXGC0036509 molephantin C19H22O6 LXINRHXYVUTAMQ-UKKSPWLWSA-N C/C/1=C\C(=O)/C=C(/C)\[C@@H]([C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17-/m0/s1 [(3aR,4S,6E,9Z,11S,11aS)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate 346.14 5281484 CHEMBL359987 BXGC0036510 Neodiosmin C28H32O15 VCCNKWWXYVWTLT-WJWFMDEZSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28-/m0/s1 7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one 608.17 91746157 BXGC0036511 n.a C28H38O10 GZWOMXLDPAAKLO-IANSKHESSA-N CC(=O)O[C@H]1C[C@H](OC(=O)C)[C@@]2(C/C/1=C\[C@H](OC(=O)C)[C@@H]1C[C@@H](C(=C([C@H](C2=O)O)C1(C)C)C)OC(=O)C)C InChI=1S/C28H38O10/c1-13-20(35-14(2)29)10-19-22(37-16(4)31)9-18-12-28(8,26(34)25(33)24(13)27(19,6)7)23(38-17(5)32)11-21(18)36-15(3)30/h9,19-23,25,33H,10-12H2,1-8H3/b18-9+/t19-,20-,21-,22-,23-,25+,28-/m0/s1 534.25 101006401 BXGC0036512 D-Carnitine C7H15NO3 PHIQHXFUZVPYII-LURJTMIESA-N O[C@H](C[N+](C)(C)C)CC(=O)[O-] InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 (3S)-3-hydroxy-4-(trimethylazaniumyl)butanoate 161.11 2724480 CHEMBL503189 BXGC0036513 turanose C12H22O11 RULSWEULPANCDV-PIXUTMIVSA-N OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4,6-16,18-21H,1-3H2/t4-,6-,7-,8-,9+,10-,11-,12-/m1/s1 (3S,4R,5R)-1,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one 342.12 5460935 OTU BXGC0036514 5-caffeoylshikimate C16H16O8 QMPHZIPNNJOWQI-GDDAOPKQSA-M O=C(O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)[O-] InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1 (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate 335.08 25243950 BXGC0036515 camphor C10H16O DSSYKIVIOFKYAU-BYDSUWOYSA-N O=C1C[C@H]2C(C1(C)CC2)(C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10?/m0/s1 (1S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one 152.12 23308299 BXGC0036516 (1S,4E,9R,13S)-4-methyl-8-methylidene-13-pent-4-enyl-11-oxabicyclo[7.4.0]tridec-4-en-12-one C19H28O2 KVFDRBBZULOEMU-BGTLSDLQSA-N C=CCCC[C@@H]1C(=O)OC[C@@H]2[C@@H]1CC/C(=C/CCC2=C)/C InChI=1S/C19H28O2/c1-4-5-6-10-17-16-12-11-14(2)8-7-9-15(3)18(16)13-21-19(17)20/h4,8,16-18H,1,3,5-7,9-13H2,2H3/b14-8+/t16-,17+,18+/m1/s1 (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-pent-4-enyl-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one 288.21 9994307 BXGC0036517 Rinderine C15H25NO5 SFVVQRJOGUKCEG-LLTIUZATSA-N O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)C)(C(C)C)O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12-,13+,15-/m0/s1 [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 299.17 6419475 BXGC0036518 Browniine C25H41NO7 MODXUQZMEBLSJD-QUDCWMOVSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@@](C3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25+/m1/s1 467.29 5460429 BXGC0036519 (Z)-Nerolidol acetate C16H26O2 OXQJDWZQDFSBHW-CLFYSBASSA-N C=CC(OC(=O)C)(CC/C=C\CCC=C(C)C)C InChI=1S/C16H26O2/c1-6-16(5,18-15(4)17)13-11-9-7-8-10-12-14(2)3/h6-7,9,12H,1,8,10-11,13H2,2-5H3/b9-7- [(6Z)-3,11-dimethyldodeca-1,6,10-trien-3-yl] acetate 250.19 6430791 BXGC0036520 n.a C30H48O4 JTBGJQZJEYVBJZ-GDGRUTHZSA-N O[C@@H]1C[C@](C)(C[C@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,26+,27-,28+,29-,30-/m1/s1 (2S,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 472.36 44575702 CHEMBL482783 BXGC0036521 (E)-2,7,2',7',2' '-Pentahydroxy-4,4',4' ',7' '-Tetramethoxy-1,8,1',1' '-Triphenanthrene C46H34O9 UVRKBDXVSOFXIN-UHFFFAOYSA-N COc1ccc2c(c1)ccc1c2c(OC)cc(c1c1c(O)ccc2c1ccc1c2c(OC)cc(c1c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC)O)O InChI=1S/C46H34O9/c1-52-25-8-12-27-23(18-25)6-10-30-41(27)38(54-3)19-34(49)44(30)43-29-13-14-32-42(28(29)15-16-33(43)48)39(55-4)21-36(51)46(32)45-31-9-5-22-17-24(47)7-11-26(22)40(31)37(53-2)20-35(45)50/h5-21,47-51H,1-4H3 1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-8-(2-hydroxy-4,7-dimethoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol 730.22 11614664 CHEMBL447029 BXGC0036522 n.a C33H40O15 TZJALUIVHRYQQB-NVSFNVNISA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20-,22-,23-,25+,26+,27+,28- 676.24 BXGC0036523 lythranidine C26H35NO4 IMHNVGKPQLKSHM-CZYKHXBRSA-N COc1ccc2cc1c1cc(CC[C@H](O)C[C@@H]3N[C@@H](C[C@H](CC2)O)CCC3)ccc1O InChI=1S/C26H35NO4/c1-31-26-12-8-18-6-10-22(29)16-20-4-2-3-19(27-20)15-21(28)9-5-17-7-11-25(30)23(13-17)24(26)14-18/h7-8,11-14,19-22,27-30H,2-6,9-10,15-16H2,1H3/t19-,20-,21+,22+/m1/s1 425.26 9548787 BXGC0036524 n.a C15H20O3 NTUZUIFNUGZVQN-DKRCXCIFSA-N C/C=C(\C(=O)OC[C@H](c1ccc(cc1O)C)C)/C InChI=1S/C15H20O3/c1-5-11(3)15(17)18-9-12(4)13-7-6-10(2)8-14(13)16/h5-8,12,16H,9H2,1-4H3/b11-5-/t12-/m1/s1 248.14 BXGC0036525 Macranthoside A C47H76O17 ORIMHMILXLTJPC-FKEKWPRSSA-N OC[C@H]1O[C@@H](OC[C@]2(C)C(O)CCC3(C2CCC2(C3CC=C3[C@@]2(C)CCC2(C3CC(CC2)(C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C47H76O17/c1-22-30(51)33(54)37(64-38-34(55)31(52)25(49)20-59-38)40(61-22)63-36-32(53)26(19-48)62-39(35(36)56)60-21-44(5)27-10-13-46(7)28(43(27,4)12-11-29(44)50)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1- (6aS,9R)-9-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13, 912.51 11968714 BXGC0036526 (-)-Thujaplicatintrimethyl Ether C21H24O7 XMLWGUKRPGLJGA-CABCVRRESA-N COc1cc(ccc1O)C[C@@H]1COC(=O)[C@H]1Cc1cc(OC)c(c(c1)OC)O InChI=1S/C21H24O7/c1-25-17-8-12(4-5-16(17)22)6-14-11-28-21(24)15(14)7-13-9-18(26-2)20(23)19(10-13)27-3/h4-5,8-10,14-15,22-23H,6-7,11H2,1-3H3/t14-,15+/m1/s1 (3S,4S)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 388.15 192827 50259876 CHEMBL469917 BXGC0036527 D-Altrose C6H12O6 GZCGUPFRVQAUEE-ARQDHWQXSA-N OC[C@H]([C@H]([C@H]([C@@H](C=O)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1 (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 180.06 94780 BXGC0036528 Bourjotinolone A C30H48O4 RNETYSXHFSDFMM-GPWRYVIMSA-N O[C@@H]1C[C@H](CO[C@H]1C(O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H48O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-23,25,31,33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,25-,28-,29+,30-/m1/s1 (5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 472.36 91895451 CHEMBL4203651 BXGC0036529 Schininallylol C20H24O5 HJXUJCUQJRJQMD-SDNWHVSQSA-N C/C(=C\COc1ccc2c(c1OC)oc(=O)cc2)/CCC(C(=C)C)O InChI=1S/C20H24O5/c1-13(2)16(21)8-5-14(3)11-12-24-17-9-6-15-7-10-18(22)25-19(15)20(17)23-4/h6-7,9-11,16,21H,1,5,8,12H2,2-4H3/b14-11+ 7-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]-8-methoxychromen-2-one 344.16 5321166 BXGC0036530 Lacinilene C C15H18O3 JLCJSBOHWRDWQW-OAHLLOKOSA-N CC(C1=CC(=O)[C@](c2c1cc(C)c(c2)O)(C)O)C InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3/t15-/m1/s1 (1R)-1,7-dihydroxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one 246.13 170551 CHEMBL254803 BXGC0036531 n.a C17H28O4 PNTLSRXPFFQQEQ-NPCUJANDSA-N CC(=O)O[C@@H]1CCC(=C)[C@H]2[C@@]1(C)CC[C@H]([C@@H]2O)C(O)(C)C InChI=1S/C17H28O4/c1-10-6-7-13(21-11(2)18)17(5)9-8-12(16(3,4)20)15(19)14(10)17/h12-15,19-20H,1,6-9H2,2-5H3/t12-,13-,14-,15+,17+/m1/s1 296.2 BXGC0036532 Myrciacitrin II C24H28O11 NKSFQBQBCJYBBO-WUQIJIJDSA-N OC[C@H]1O[C@@H](Oc2c(C)c3O[C@@H](CC(=O)c3c(c2C)O)c2cc(OC)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O11/c1-9-18(28)17-14(27)7-15(12-6-11(32-3)4-5-13(12)26)33-23(17)10(2)22(9)35-24-21(31)20(30)19(29)16(8-25)34-24/h4-6,15-16,19-21,24-26,28-31H,7-8H2,1-3H3/t15-,16+,19+,20-,21+,24-/m0/s1 (2S)-5-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 492.16 183138 BXGC0036533 n.a C29H44O3 KUCGHVKYNSTAJC-MATHKKKZSA-N C/C(=C/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)/C(=O)O InChI=1S/C29H44O3/c1-18(8-7-9-19(2)26(31)32)21-11-12-22-20-10-13-24-27(3,4)25(30)15-17-29(24,6)23(20)14-16-28(21,22)5/h9,18,21-22,24H,7-8,10-17H2,1-6H3,(H,31,32)/b19-9-/t18-,21-,22+,24+,28-,29-/m1/s1 440.33 BXGC0036534 Allithiamine C13H18N4O2S2 DXZBFWCUTNVBHB-XYOKQWHBSA-N OCC/C(=C\N(Cc1cnc([nH]c1=N)C)C=O)/SSC=C InChI=1S/C13H18N4O2S2/c1-3-20-21-12(4-5-18)8-17(9-19)7-11-6-15-10(2)16-13(11)14/h3,6,8-9,18H,1,4-5,7H2,2H3,(H2,14,15,16)/b12-8+ N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-2-(ethenyldisulfanyl)-4-hydroxybut-1-enyl]formamide 326.09 5458875 BXGC0036535 dehydrodiconiferyl alcohol C20H22O6 KUSXBOZNRPQEON-ONEGZZNKSA-N OC/C=C/c1cc2c(c(c1)OC)OC(C2CO)c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+ 4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 358.14 5372367 CHEMBL4163889 BXGC0036536 Malibatol C28H20O7 GCOPXRXOORFRHV-KCWPFWIISA-N Oc1ccc(cc1)[C@H]1[C@@H](O)c2cc(O)cc3c2c(c2c1c(O)cc(c2)O)c(o3)c1ccc(cc1)O InChI=1S/C28H20O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,27,29-34H/t23-,27+/m1/s1 468.12 102417404 BXGC0036537 eicosyl p-coumarate C29H48O3 NTXQDNOGQGBPCH-YYDJUVGSSA-N CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O InChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-29(31)25-22-27-20-23-28(30)24-21-27/h20-25,30H,2-19,26H2,1H3/b25-22+ icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 444.36 15139446 CHEMBL3588946 BXGC0036538 2-Pentyl propionate C8H16O2 IPVKBEOJURLVER-UHFFFAOYSA-N CCCC(OC(=O)CC)C InChI=1S/C8H16O2/c1-4-6-7(3)10-8(9)5-2/h7H,4-6H2,1-3H3 pentan-2-yl propanoate 144.12 521483 BXGC0036539 n.a C26H30O8 KBDSLGBFQAGHBE-BMJHCZSQSA-N O=C1OC[C@]23[C@H](C1)OC([C@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15+,17-,19-,20+,23-,24-,25+,26+/m0/s1 470.19 BXGC0036540 1-O-beta-D-Glucopyranosyl-N-[(2R)-2-hydroxypalmitoyl]sphingosine C40H77NO9 FMRHRMJAYYLKAI-MDSCQSBSSA-N CCCCCCCCCCCCC/C=C/[C@H]([C@@H](N=C([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-47H,3-25,27,29-31H2,1-2H3,(H,41,48)/b28-26+/t32-,33+,34+,35+,36+,37-,38+ (2R)-2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide 715.56 101948670 BXGC0036541 Dibenzoylmethane C15H12O2 NZZIMKJIVMHWJC-UHFFFAOYSA-N O=C(c1ccccc1)CC(=O)c1ccccc1 InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2 1,3-diphenylpropane-1,3-dione 224.08 8433 22727 CHEMBL371523 BXGC0036542 Brevipsidone D C24H26O7 AWIIRXKENONLES-UHFFFAOYSA-N COc1c(O)ccc2c1Oc1c(CC=C(C)C)c(O)c(c(c1C(=O)O2)O)CC=C(C)C InChI=1S/C24H26O7/c1-12(2)6-8-14-19(26)15(9-7-13(3)4)21-18(20(14)27)24(28)30-17-11-10-16(25)22(29-5)23(17)31-21/h6-7,10-11,25-27H,8-9H2,1-5H3 2,7,9-trihydroxy-1-methoxy-8,10-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one 426.17 25112479 BXGC0036543 Mudanoside A C14H18O9 VLDUXRGYOUFMGC-GRJWACCOSA-N COc1cc(ccc1O)C(=O)OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)15)13(19)22-5-9-10(16)11(17)12(18)14(20)23-9/h2-4,9-12,14-18,20H,5H2,1H3/t9-,10-,11+,12-,14?/m1/s1 [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate 330.1 10592506 BXGC0036544 Celahin C C28H36O10 SPZUYBGWJJYLAL-NHJLZMLCSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1O)OC(=O)C)C)OC(=O)C InChI=1S/C28H36O10/c1-15-12-21(35-17(3)30)23(32)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-24(36-18(4)31)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23+,24-,27-,28-/m1/s1 532.23 10007243 50242201 CHEMBL507495 BXGC0036545 Methyl 4-caffeoylquinate C17H20O9 SMFKCIHIAHWGGL-JUEQGWKHSA-N COC(=O)C1(O)C[C@@H](O)C([C@@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,24H,7-8H2,1H3/b5-3+/t12-,13-,15?,17?/m1/s1 methyl (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylate 368.11 71720840 BXGC0036546 cis-Dehydrocoumurrayin C16H16O4 XUEBXQXWALAJLA-AATRIKPKSA-N COc1cc(OC)c2c(c1/C=C/C(=C)C)oc(=O)cc2 InChI=1S/C16H16O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-9H,1H2,2-4H3/b6-5+ 272.1 14503616 CHEMBL3426663 BXGC0036547 n.a C37H60O10 KILZIJKCZIGLFJ-QOICHAAMSA-N CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@@H](C1(C)C)[C@@H](O)C[C@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C InChI=1S/C37H60O10/c1-19(38)45-27-26(42)22(41)17-44-30(27)46-24-10-12-37-18-36(37)14-13-33(6)29(35(8)11-9-25(47-35)32(4,5)43)21(40)16-34(33,7)23(36)15-20(39)28(37)31(24,2)3/h20-30,39-43H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25-,26-,27+,28+,29-,30-,33+,34-,35 664.42 BXGC0036548 n.a C57H90O29 RIHOGGLPELFMLM-HZJJHWDISA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4C(=CC(=O)[C@]5([C@H]4C[C@H]4[C@@H]5[C@@H]([C@]5(O4)CC[C@H](CO5)C)C)C)[C@]3(C[C@H]2O)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C57H90O29/c1-19-8-9-57(75-18-19)20(2)34-28(86-57)11-25-23-7-6-22-10-27(26(62)13-55(22,4)24(23)12-33(63)56(25,34)5)77-51-44(73)40(69)47(32(17-61)80-51)83-54-49(85-52-43(72)39(68)36(65)29(14-58)78-52)48(37(66)30(15-59)79-54)84-53-45(74)41(70)46(31( 1238.56 9988988 BXGC0036549 Norbergenin C13H14O9 GDYGAIKPBLFCKR-OIPGZRGRSA-N OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)O InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8-,10+,11+,12-/m1/s1 (2R,3S,4S,4aR,10bS)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one 314.06 90476206 CHEMBL3823447 BXGC0036550 Gambirflavan D2 C30H26O11 YQTLJOBSWBOCRZ-CXXWFMJBSA-N Oc1cc2O[C@@H](Cc2c(c1)O)[C@@H](c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-7-19(34)15-10-26(40-25(15)8-14)27(12-1-3-17(32)21(36)5-12)28-23(38)11-20(35)16-9-24(39)29(41-30(16)28)13-2-4-18(33)22(37)6-13/h1-8,11,24,26-27,29,31-39H,9-10H2/t24-,26-,27-,29-/m0/s1 (2S,3S)-8-[(R)-[(2S)-4,6-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]-(3,4-dihydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 562.15 101438322 BXGC0036551 pentabromopropen-2-yl dibromoacetate C5HBr7O2 YVYFZWLNZNINHT-UHFFFAOYSA-N O=C(C(Br)Br)OC(=C(Br)Br)C(Br)(Br)Br InChI=1S/C5HBr7O2/c6-2(7)1(5(10,11)12)14-4(13)3(8)9/h3H 1,1,3,3,3-pentabromoprop-1-en-2-yl 2,2-dibromoacetate 645.43 14826178 BXGC0036552 garcinielliptone FB C38H50O7 VFFHZZBYMYASGN-ITQIFJTGSA-N CC(=CC[C@]12C[C@@H](C[C@@H](C(=C)C)CCC(=C)C)C([C@@](C2=O)(C(=O)C2=C1O[C@H](C2)C(O)(C)C)C(=O)c1ccc(c(c1)O)O)(C)C)C InChI=1S/C38H50O7/c1-21(2)11-12-24(23(5)6)17-26-20-37(16-15-22(3)4)33-27(19-30(45-33)36(9,10)44)32(42)38(34(37)43,35(26,7)8)31(41)25-13-14-28(39)29(40)18-25/h13-15,18,24,26,30,39-40,44H,1,5,11-12,16-17,19-20H2,2-4,6-10H3/t24-,26+,30+,37-,38+/m0/s1 618.36 11433532 CHEMBL404741 BXGC0036553 Pteridicacid A C21H32O5 QBUNWYIRJPTIPL-KJDSHMCHSA-N CC[C@H]1C=C[C@@]2(O[C@@H]1C)O[C@@H]([C@H](/C=C/C=C/C(=O)O)C)[C@H]([C@H]([C@H]2C)O)C InChI=1S/C21H32O5/c1-6-17-11-12-21(25-16(17)5)15(4)19(24)14(3)20(26-21)13(2)9-7-8-10-18(22)23/h7-17,19-20,24H,6H2,1-5H3,(H,22,23)/b9-7+,10-8+/t13-,14-,15+,16+,17-,19+,20-,21+/m0/s1 (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid 364.22 11013967 BXGC0036554 Cryptophycin 19 C34H41ClN2O7 OVOJAAKFACTXHX-IJAGWASISA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)C(C)C)[C@@H](/C=C/c1ccccc1)C InChI=1S/C34H41ClN2O7/c1-21(2)31-34(41)43-28(22(3)14-15-24-10-7-6-8-11-24)12-9-13-30(38)37-27(32(39)36-20-23(4)33(40)44-31)19-25-16-17-29(42-5)26(35)18-25/h6-11,13-18,21-23,27-28,31H,12,19-20H2,1-5H3,(H,36,39)(H,37,38)/b13-9+,15-14+/t22-,23-,27-,28+,31+/m (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-3-propan-2-yl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 624.26 10555920 BXGC0036555 AKOS000278039 C19H15NO3 CSEYCWDCFXVBDU-SOFGYWHQSA-N COc1cc(/C=C/c2ccc3c(c2)OCO3)nc2c1cccc2 InChI=1S/C19H15NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-11H,12H2,1H3/b8-6+ 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxyquinoline 305.11 14521140 BXGC0036556 Cinnzeylanol C20H32O7 TVHZPQAYPSOHQT-AEOFTGFYSA-N C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)C[C@]4(O)C(C)C)C)O)O InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11-,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 384.21 44559448 CHEMBL463605 BXGC0036557 11,17-Dihydroxyandrostan-3-one # C19H30O3 WARJRVLSUJRZKT-MBLYQLFDSA-N O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15+,16-,17+,18-,19-/m0/s1 (5S,8S,9S,10S,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 306.22 22796602 BXGC0036558 sibirene C15H24 ALUIZDJKPCNAGJ-UHFFFAOYSA-N C=C1CCCC2(C1C=C(CC2)C(C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,14H,3,5-9H2,1-2,4H3 8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene 204.19 14167644 BXGC0036559 6-farnesyl-3',4',5,7-tetrahydroxyflavanone C30H36O6 SRKJFBOJYRJRNL-JKVPGZLTSA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C30H36O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-22-24(32)16-28-29(30(22)35)26(34)17-27(36-28)21-12-14-23(31)25(33)15-21/h7,9,11-12,14-16,27,31-33,35H,5-6,8,10,13,17H2,1-4H3/b19-9+,20-11+/t27-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one 492.25 15341467 BXGC0036560 Humulene C15H24 FAMPSKZZVDUYOS-OLXWZMHJSA-N CC1=CCC(C)(C)/C=C/C/C(=C\CC1)/C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7-,14-10? (1Z,4E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene 204.19 45115091 BXGC0036561 Chaplupyrrolidone B C14H15NO3 MRNPTAZQENDIGM-AWEZNQCLSA-N CO[C@H]1C=CC(=O)N1C(=O)CCc1ccccc1 InChI=1S/C14H15NO3/c1-18-14-10-9-13(17)15(14)12(16)8-7-11-5-3-2-4-6-11/h2-6,9-10,14H,7-8H2,1H3/t14-/m0/s1 (2S)-2-methoxy-1-(3-phenylpropanoyl)-2H-pyrrol-5-one 245.11 102442768 CHEMBL4063069 BXGC0036562 Diosgenin C27H42O3 WQLVFSAGQJTQCK-INULWVDGSA-N C[C@H]1CC[C@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 414.31 53486205 BXGC0036563 Gibberellin A5 C19H22O5 ZOWHLBOPCIHIHW-LUGKBOQRSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC=CC2(C)C(=O)O3 InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/t11-,12-,13-,16?,17+,18+,19-/m1/s1 330.15 443464 BXGC0036564 Centarol C15H26O2 NUXLUAXOQWMFEE-CXTNEJHOSA-N CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O InChI=1S/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15+/m1/s1 (1R,4aR,5S,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-1,5-diol 238.19 442349 BXGC0036565 Aesculioside H C56H88O24 RGTNKIXWAOWJPX-IJNATDAXSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C\C)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C56H88O24/c1-11-24(2)46(70)80-45-44(69)56(23-73-25(3)60)27(18-51(45,4)5)26-12-13-31-52(6)16-15-33(53(7,22-59)30(52)14-17-54(31,8)55(26,9)19-32(56)61)76-50-42(78-49-39(67)37(65)35(63)29(21-58)75-49)40(68)41(43(79-50)47(71)72-10)77-48-38(66)36(64)3 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy 1144.57 10796318 CHEMBL3357147 BXGC0036566 n.a C42H72O14 LTJZMSTVPKBWKB-XUYZQZLKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-14-41(7)28(21)22(45)16-27-39(5)17-23(46)35(38(3,4)26(39)12-15-40(27,41)6)56-37-34(32(50)30(48)25(19-44)54-37)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23+,24+,25+,26-, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6 800.49 76317290 CHEMBL3099606 BXGC0036567 Smyrindioloside C20H24O10 KLPNFWKZLQAVTH-LDCXIIFCSA-N OC[C@H]1O[C@@H](OC([C@H]2Oc3c([C@H]2O)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-20(2,30-19-17(26)16(25)15(24)12(7-21)29-19)18-14(23)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3/t12-,14-,15-,16+,17-,18+,19+/m1/s1 (2S,3R)-3-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one 424.14 10836072 BXGC0036568 (-)-Epi-Neoclausenamide C18H19NO3 WGYGSZOQGYRGIP-QZWWFDLISA-N O[C@H]([C@H]1N(C)C(=O)[C@H]([C@@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16+,17+/m1/s1 (3S,4R,5S)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 13592839 CHEMBL504891 BXGC0036569 Kaurenal C20H30O JCAVDWHQNFTFBW-XRNRSJMDSA-N O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 286.23 443466 BXGC0036570 n.a C20H18O6 CFCUNFSHJIQKLS-CYBMUJFWSA-N Oc1cc(O)c2c(c1)OC[C@@H](C2=O)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C20H18O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-8,13,21-23H,9H2,1-2H3/t13-/m1/s1 354.11 BXGC0036571 4-methoxy-3-indolylmethyl glucosinolate C17H22N2O10S2 IIAGSABLXRZUSE-KYKLFQSUSA-N OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2c[nH]c3c2c(OC)ccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate 478.07 9576738 BXGC0036572 2-formylanthraquinone C15H8O3 XBWFYFHSIFEXMY-UHFFFAOYSA-N O=Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H8O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-8H 9,10-dioxoanthracene-2-carbaldehyde 236.05 344310 BXGC0036573 n.a C42H64O3 RUXSJGOKSGFEHU-JWNTXARASA-N CCCCCCOC(=O)c1ccc(cc1)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)CC)C)C)C1)C InChI=1S/C42H64O3/c1-8-10-11-12-27-44-40(43)32-15-18-34(19-16-32)45-35-23-25-41(6)33(28-35)17-20-36-38-22-21-37(42(38,7)26-24-39(36)41)30(5)13-14-31(9-2)29(3)4/h13-19,29-31,35-39H,8-12,20-28H2,1-7H3/b14-13+/t30-,31-,35+,36+,37-,38+,39+,41+,42-/m1/s1 hexyl 4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzoate 616.49 60168070 BXGC0036574 Coniferaldehyde C10H10O3 DKZBBWMURDFHNE-IHWYPQMZSA-N O=C/C=C\c1ccc(c(c1)OC)O InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2- (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal 178.06 5352904 CHEMBL1956165 BXGC0036575 n.a C21H30O4 VXESUOYBWMDWCJ-CQSZACIVSA-N CC[C@H](C(=O)c1c(O)c(CC=C(C)C)c(c(c1O)CC=C(C)C)O)C InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3/t14-/m1/s1 346.21 BXGC0036576 2-Hydroxyhexanoic acid C6H12O3 NYHNVHGFPZAZGA-UHFFFAOYSA-N CCCCC(C(=O)O)O InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9) 2-hydroxyhexanoic acid 132.08 99824 BXGC0036577 trans-4'',5-dihydroxy-3-methoxystilbene-5-O-{alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->6)]-beta-D-glucopyranoside C33H44O16 WZMOUSIPJJZEEB-KQUDHKOLSA-N COc1cc(cc(c1)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C33H44O16/c1-14-22(35)25(38)28(41)31(45-14)44-13-21-24(37)27(40)30(49-32-29(42)26(39)23(36)15(2)46-32)33(48-21)47-20-11-17(10-19(12-20)43-3)5-4-16-6-8-18(34)9-7-16/h4-12,14-15,21-42H,13H2,1-3H3/b5-4+/t14-,15-,21+,22-,23-,24+,25+,26+,27-,28+,29+,3 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 696.26 11193310 50259881 CHEMBL501898 BXGC0036578 Triptobenzene H C21H28O4 NZQIHCWNAMEWEW-KKSFZXQISA-N COc1c2CC[C@@H]3[C@](c2c(cc1C(C)C)O)(C)CCC(=C3C)C(=O)O InChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1 (4aS,10aS)-5-hydroxy-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid 344.2 53363843 CHEMBL3799506 BXGC0036579 Sumatrol C23H22O7 ZPEHYKMRUBEPSQ-XMCHAPAWSA-N COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C[C@@H](Oc2cc1O)C(=C)C InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1 410.14 442824 CHEMBL518045 BXGC0036580 [cyclopentylidene(phenyl)methyl]-trimethylsilane C15H22Si VYENQJYFQHBPSI-UHFFFAOYSA-N C[Si](C(=C1CCCC1)c1ccccc1)(C)C InChI=1S/C15H22Si/c1-16(2,3)15(14-11-7-8-12-14)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3 [cyclopentylidene(phenyl)methyl]-trimethylsilane 230.15 611945 BXGC0036581 Thurberoside A C48H74O17 JDLJEXWWFBPJPI-OTFUCWSMSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]24[C@@H]3[C@H](C(=C)C)[C@H](C2)OC4=O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H74O17/c1-19(2)27-23-18-48(43(58)61-23)17-16-46(8)22(28(27)48)10-11-25-45(7)14-13-26(44(5,6)24(45)12-15-47(25,46)9)62-42-38(65-41-34(54)32(52)30(50)21(4)60-41)36(35(55)37(64-42)39(56)57)63-40-33(53)31(51)29(49)20(3)59-40/h20-38,40-42,49-55H,1, 922.49 70694564 CHEMBL2047213 BXGC0036582 Ethyl ferulate C12H14O4 ATJVZXXHKSYELS-UHFFFAOYSA-N CCOC(=O)C=Cc1ccc(c(c1)OC)O InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3 ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 222.09 65133 BXGC0036583 Qianhucoumarin C C16H16O6 IPUBQCBQSUVXEV-UHFFFAOYSA-N CC(=O)OC1c2c(ccc3c2oc(=O)cc3)OC(C1O)(C)C InChI=1S/C16H16O6/c1-8(17)20-14-12-10(22-16(2,3)15(14)19)6-4-9-5-7-11(18)21-13(9)12/h4-7,14-15,19H,1-3H3 (9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate 304.09 5320813 BXGC0036584 n.a C15H24O2 KLDSZMWMGCWFKH-LTDFUNFTSA-N C[C@H]1C[C@@H](O)[C@@H]([C@H]2[C@@H]1CC(=O)C(=C2)C)C(C)C InChI=1S/C15H24O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,14-15,17H,6-7H2,1-4H3/t9-,11+,12+,14+,15+/m0/s1 236.18 BXGC0036585 n.a C22H28O5 LLUXACMGLPHSNY-GXZJVSNWSA-N CC(=O)OC/C/1=C(/C=C\C=C\[C@@]([C@@H](CC1)C)(C)CCc1ccoc1)\C(=O)O InChI=1S/C22H28O5/c1-16-7-8-19(15-27-17(2)23)20(21(24)25)6-4-5-11-22(16,3)12-9-18-10-13-26-14-18/h4-6,10-11,13-14,16H,7-9,12,15H2,1-3H3,(H,24,25)/b6-4-,11-5+,20-19-/t16-,22+/m1/s1 372.19 BXGC0036586 Panaxydol C17H24O2 GVLDSGIQZAFIAN-YJEKIOLLSA-N CCCCCCC[C@H]1O[C@@H]1CC#CC#CC(C=C)O InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15?,16-,17-/m1/s1 8-[(2R,3R)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol 260.18 10825263 BXGC0036587 aflatoxin B2 C17H14O6 WWSYXEZEXMQWHT-WNWIJWBNSA-N COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3 InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1 314.08 2724360 BXGC0036588 alpha,alpha,3-Trimethyl-2-cyclohexene-1alpha-methanol C10H18O WXGGKAIQYISKCW-VIFPVBQESA-N CC1=C[C@H](CCC1)C(O)(C)C InChI=1S/C10H18O/c1-8-5-4-6-9(7-8)10(2,3)11/h7,9,11H,4-6H2,1-3H3/t9-/m0/s1 2-[(1S)-3-methylcyclohex-2-en-1-yl]propan-2-ol 154.14 101198558 BXGC0036589 Cassyfiline C19H19NO5 FZXIOJQNDYKPCE-UHFFFAOYSA-N COc1cc2c(cc1O)CC1c3c2c2OCOc2c(c3CCN1)OC InChI=1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3 341.13 3467447 BXGC0036590 7beta,16beta-Dihydroxy-24-methylenecholest-5-en-3beta-yl alpha-L-fucopyranoside C34H56O7 SCHSEISSFMEKOL-CCSNDEMQSA-N C=C(C(C)C)CC[C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C34H56O7/c1-17(2)18(3)8-9-19(4)28-26(36)16-24-27-23(11-13-34(24,28)7)33(6)12-10-22(14-21(33)15-25(27)35)41-32-31(39)30(38)29(37)20(5)40-32/h15,17,19-20,22-32,35-39H,3,8-14,16H2,1-2,4-7H3/t19-,20+,22+,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33+,34 (2R,3S,4R,5S,6S)-2-[[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-7,16-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol 576.4 14702506 BXGC0036591 3beta,16beta-Dihydroxy-olean-12-en-15-one C30H48O3 LAISWQRKWWBNCW-UHFFFAOYSA-N OC1C(=O)C2(C)C(=CCC3C2(C)CCC2C3(C)CCC(C2(C)C)O)C2C1(C)CCC(C2)(C)C InChI=1S/C30H48O3/c1-25(2)15-16-27(5)19(17-25)18-9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-29(21,7)30(18,8)24(33)23(27)32/h9,19-23,31-32H,10-17H2,1-8H3 5,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,5,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-6-one 456.36 5316814 BXGC0036592 n.a C14H16O7 DYMQVMRFUANGAZ-CJHXPDOISA-N CC[C@H]([C@@H]1O[C@@H]2[C@@H]3[C@@]1(O)C=C[C@@H]3C(=CO2)C(=O)O)C(=O)O InChI=1S/C14H16O7/c1-2-6(11(15)16)10-14(19)4-3-7-8(12(17)18)5-20-13(21-10)9(7)14/h3-7,9-10,13,19H,2H2,1H3,(H,15,16)(H,17,18)/t6-,7-,9-,10+,13-,14+/m1/s1 296.09 BXGC0036593 n.a C15H24O FKIMAXRXZJXZBA-FDRIWYBQSA-N C[C@@H]1CC[C@@H]2[C@]31CC[C@](C3)(C)C(=O)C2(C)C InChI=1S/C15H24O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-11H,5-9H2,1-4H3/t10-,11+,14+,15-/m1/s1 220.18 21576985 BXGC0036594 Hippuric acid C9H9NO3 QIAFMBKCNZACKA-DETAZLGJSA-N OC(=[15N]CC(=O)O)c1ccccc1 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/i10+1 2-(benzoylamino)acetic acid 179.06 10702514 BXGC0036595 alisol B C30H48O4 GBJKHDVRXAVITG-UNPOXIGHSA-N O[C@H]1CC2=C(CC[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@@H](C[C@@H]([C@H]1OC1(C)C)O)C InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one 472.36 15558620 CHEMBL2059712 BXGC0036596 Ursonic Acid C30H46O3 MUCRYNWJQNHDJH-OADIDDRXSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 454.34 9890209 B8F 50245647 CHEMBL487887 BXGC0036597 Betulicacid C30H48O3 QGJZLNKBHJESQX-WRJNVHMXSA-N CC(=C)[C@@H]1CCC2(C1C1CCC3C([C@]1(C)CC2)(C)CCC1C3(C)CCC(C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20?,21?,22?,23?,24?,27?,28+,29?,30?/m0/s1 (1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 456.36 45358111 BXGC0036598 Aspergillumarin A C14H16O4 KEYNBOUNPFJEST-LLVKDONJSA-N CC(=O)CCC[C@@H]1Cc2cccc(c2C(=O)O1)O InChI=1S/C14H16O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,11,16H,2,4,6,8H2,1H3/t11-/m1/s1 (3R)-8-hydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one 248.1 38346998 CHEMBL2332662 BXGC0036599 radicinin C12H12O5 SDKXGAICTNHFCN-DCJAWTJCSA-N C/C=C/c1cc2O[C@@H](C)[C@@H](C(=O)c2c(=O)o1)O InChI=1S/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m0/s1 (2S,3S)-3-hydroxy-2-methyl-7-[(E)-prop-1-enyl]-2,3-dihydropyrano[3,2-c]pyran-4,5-dione 236.07 5381458 CHEMBL1994984 BXGC0036600 kirenol C20H34O4 NRYNTARIOIRWAB-JPDRSCFKSA-N OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)C[C@H](O)C[C@@]1(C)CO)O InChI=1S/C20H34O4/c1-18(17(24)11-21)7-6-15-13(8-18)4-5-16-19(2,12-22)9-14(23)10-20(15,16)3/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+/m1/s1 (1R)-1-[(2S,4aR,4bS,6S,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol 338.25 15736732 CHEMBL1089731 BXGC0036601 Acacetin-7-O-Beta-D-Galactopyranoside C22H22O10 NLZCOTZRUWYPTP-WHCFWRGISA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19+,20+,21-,22-/m1/s1 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 446.12 5480899 CHEMBL487994 BXGC0036602 n.a C21H26O7 RXIZKFBTUOTBOZ-RXSFPFEVSA-N CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)C[C@H]([C@@H]2[C@H](/C=C\1/C)OC(=O)C2=C)OC(=O)C(=C)C InChI=1S/C21H26O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,14-18H,1,4,8-9H2,2-3,5-6H3/b11-7-/t14-,15-,16+,17+,18-,21-/m0/s1 390.17 BXGC0036603 5-O-Methyl-Beta,Beta-Dimethylacrylalkannin C22H24O6 KOQGEXIRPAMZFA-KRWDZBQOSA-N COc1ccc(c2c1C(=O)C=C(C2=O)[C@@H](OC(=O)C=C(C)C)CC=C(C)C)O InChI=1S/C22H24O6/c1-12(2)6-8-17(28-19(25)10-13(3)4)14-11-16(24)20-18(27-5)9-7-15(23)21(20)22(14)26/h6-7,9-11,17,23H,8H2,1-5H3/t17-/m0/s1 [(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate 384.16 46833402 CHEMBL1096404 BXGC0036604 physalin B C28H30O9 HVTFEHJSUSPQBK-FMPMANLDSA-N O=C1O[C@@H]2C[C@@]3([C@@H]1CO[C@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16+,18+,19-,23+,24-,25-,26-,27-,28-/m0/s1 510.19 101650337 BXGC0036605 pyromeconic acid C5H4O3 VEYIMQVTPXPUHA-UHFFFAOYSA-N O=c1ccocc1O InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H 3-hydroxypyran-4-one 112.02 68129 CHEMBL79857 BXGC0036606 N-Methylasimilobine C18H19NO2 AKXOIHNFHOEPHN-CQSZACIVSA-N COc1c(O)cc2c3c1c1ccccc1C[C@H]3N(CC2)C InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m1/s1 (6aR)-1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol 281.14 197017 CHEMBL2316499 BXGC0036607 n.a C29H40O3 UCHDEFJNGJCEHE-PQRHETFKSA-N C/C(=C\CC[C@@]1(C)C=Cc2c(O1)c(C)cc(c2)OC(=O)C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C29H40O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-29(7)18-16-26-20-27(31-25(6)30)19-24(5)28(26)32-29/h11,13,15-16,18-20H,8-10,12,14,17H2,1-7H3/b22-13+,23-15+/t29-/m0/s1 436.3 BXGC0036608 Meliasenin B C30H44O4 OWDAIHNVLSQWBW-SQAWLGPQSA-N CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC(=O)[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(C2)C)C InChI=1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22-25,32H,8,10-14,16H2,1-7H3/t18-,19+,22+,23+,24-,25+,28-,29+,30-/m1/s1 468.32 46210176 BXGC0036609 2-(o,m-Dihydroxybenzyl)sweroside C23H28O11 DDUFGJDKIPMWMX-CUPWJZGHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OCc1cccc(c1O)O InChI=1S/C23H28O11/c1-2-12-13-6-7-30-21(29)14(13)10-32-22(12)34-23-20(19(28)18(27)16(8-24)33-23)31-9-11-4-3-5-15(25)17(11)26/h2-5,10,12-13,16,18-20,22-28H,1,6-9H2/t12-,13+,16-,18-,19+,20-,22+,23+/m1/s1 (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-3-[(2,3-dihydroxyphenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one 480.16 101377073 BXGC0036610 14-Isobutyrylnudicaulidine C28H45NO7 JAKRMJRMMPOUJX-PFRKTALLSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(C)CC[C@@H]3OC)OC(=O)C(C)C InChI=1S/C28H45NO7/c1-8-29-13-25(4)10-9-18(34-6)27-16-11-15-17(33-5)12-26(31,19(16)20(15)36-23(30)14(2)3)28(32,24(27)29)22(35-7)21(25)27/h14-22,24,31-32H,8-13H2,1-7H3/t15-,16-,17+,18+,19-,20+,21-,22+,24+,25+,26-,27+,28-/m1/s1 507.32 101713172 BXGC0036611 Gymconopin B C22H20O4 WZPDRMHOGQFMFP-UHFFFAOYSA-N COc1cc2CCc3c(c2c(c1Cc1ccc(cc1)O)O)c(O)ccc3 InChI=1S/C22H20O4/c1-26-19-12-15-8-7-14-3-2-4-18(24)20(14)21(15)22(25)17(19)11-13-5-9-16(23)10-6-13/h2-6,9-10,12,23-25H,7-8,11H2,1H3 3-[(4-hydroxyphenyl)methyl]-2-methoxy-9,10-dihydrophenanthrene-4,5-diol 348.14 11302483 BXGC0036612 1-(furan-3-yl)-4-methylpent-2-en-1-one C10H12O2 XEYCZVQIOJGCNL-UHFFFAOYSA-N CC(C=CC(=O)c1cocc1)C InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3 1-(furan-3-yl)-4-methylpent-2-en-1-one 164.08 169595 BXGC0036613 n.a C17H18O5 QLCCQRBUPHVRDT-IVZDOJFNSA-N CC(=O)O[C@@H]1/C(=C/CCC2=C[C@H](c3c1occ3C)OC2=O)/C InChI=1S/C17H18O5/c1-9-5-4-6-12-7-13(22-17(12)19)14-10(2)8-20-16(14)15(9)21-11(3)18/h5,7-8,13,15H,4,6H2,1-3H3/b9-5+/t13-,15-/m1/s1 302.12 BXGC0036614 lycojaponicumin C C17H23NO2 UNCCQWHNCFTCHS-CLROSIBMSA-N CC1=CC(=O)[C@]23[C@@H](C1)CC(=O)[C@]13CCCN([C@H]1CC2)C InChI=1S/C17H23NO2/c1-11-8-12-10-15(20)17-5-3-7-18(2)13(17)4-6-16(12,17)14(19)9-11/h9,12-13H,3-8,10H2,1-2H3/t12-,13-,16+,17-/m0/s1 273.17 60145172 BXGC0036615 n.a C9H12O3 HIJVMLFHDZCRLU-DTWKUNHWSA-N CC[C@@H](C#CC#C[C@H](CO)O)O InChI=1S/C9H12O3/c1-2-8(11)5-3-4-6-9(12)7-10/h8-12H,2,7H2,1H3/t8-,9+/m0/s1 168.08 BXGC0036616 Rubianoside IV C36H60O10 XUXNHHRCNAWIND-WEHCWZINSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)C[C@@H]([C@@H]2C3=CC[C@]3([C@@]2(C)CC[C@@]2([C@@H]3[C@H](O)C[C@H]2C(C)C)CO)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O10/c1-17(2)19-12-21(40)29-35(7)9-8-18-25(34(35,6)10-11-36(19,29)16-38)20(39)13-24-32(3,4)30(22(41)14-33(18,24)5)46-31-28(44)27(43)26(42)23(15-37)45-31/h8,17,19-31,37-44H,9-16H2,1-7H3/t19-,20-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,33+ (2R,3R,4S,5S,6R)-2-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4, 652.42 11039569 BXGC0036617 n.a C13H20O2 FUAIEJHTNGUVMF-ICCXJUOJSA-N O=C1CC[C@]2(C(=C1)[C@@](C)(O)[C@@H](CC2)C)C InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3/t9-,12+,13+/m1/s1 208.15 BXGC0036618 3beta-Hydroxy-5alpha-ursane-12-ene-11-one C30H48O2 UHBYXZSSQWLZHC-PGAMCGFJSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O2/c1-18-9-12-27(5)15-16-29(7)20(24(27)19(18)2)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h17-19,22-25,32H,9-16H2,1-8H3/t18-,19+,22+,23+,24+,25-,27-,28+,29-,30-/m1/s1 (1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicen-13-one 440.37 69166285 BXGC0036619 n.a C21H20O7 JWYWPLOBJMBPAH-UHFFFAOYSA-N COc1c(CCC(O)(C)C)c(O)cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O InChI=1S/C21H20O7/c1-21(2,25)7-6-11-13(23)9-15-17(18(11)26-3)19-16(20(24)28-15)12-5-4-10(22)8-14(12)27-19/h4-5,8-9,22-23,25H,6-7H2,1-3H3 3,9-dihydroxy-2-(3-hydroxy-3-methylbutyl)-1-methoxy-[1]benzofuro[3,2-c]chromen-6-one 384.12 86580980 BXGC0036620 Menthyl acetate C12H22O2 XHXUANMFYXWVNG-UHFFFAOYSA-N CC1CCC(C(C1)OC(=O)C)C(C)C InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3 (5-methyl-2-propan-2-ylcyclohexyl) acetate 198.16 27867 CHEMBL254585 BXGC0036621 Normaytancyprine C37H50ClN3O10 QUJBQBQAIZQWIV-UZTPMTCISA-N CO[C@@H]1/C=C/C=C(\C)/Cc2cc(OC)c(c(c2)N=C(C[C@@H]([C@]2([C@H]([C@@H]([C@@H]3C[C@@]1(O)N=C(O3)O)C)O2)C)OC(=O)[C@@H](N(C(=O)C1C(C1C)C)C)C)O)Cl InChI=1S/C37H50ClN3O10/c1-18-11-10-12-27(48-9)37(46)17-26(49-35(45)40-37)21(4)32-36(6,51-32)28(50-34(44)22(5)41(7)33(43)30-19(2)20(30)3)16-29(42)39-24-14-23(13-18)15-25(47-8)31(24)38/h10-12,14-15,19-22,26-28,30,32,46H,13,16-17H2,1-9H3,(H,39,42)(H,40,45)/b 731.32 44559322 CHEMBL447165 BXGC0036622 Isochamaejasmenin B C32H26O10 BTCICADMSGBCKA-WVKQWSHJSA-N COc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28+,31-,32+ (2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 570.15 11753405 BXGC0036623 7beta,9alpha-Diacetoxy-5alpha,13alpha,14beta-trihydroxy-10-oxotaxa-4(20),11-diene C24H34O8 YRUYWDOPVYJNHV-CNBFPHQCSA-N CC(=O)O[C@H]1C(=O)C2=C(C)[C@@H](O)[C@@H]([C@H](C2(C)C)C[C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)O)O InChI=1S/C24H34O8/c1-10-14-8-15-20(29)19(28)11(2)18(23(15,5)6)21(30)22(32-13(4)26)24(14,7)17(9-16(10)27)31-12(3)25/h14-17,19-20,22,27-29H,1,8-9H2,2-7H3/t14-,15-,16+,17+,19-,20-,22+,24+/m1/s1 450.23 5316615 BXGC0036624 Gnf-Pf-180 C20H24N2O2 LOUPRKONTZGTKE-AFHBHXEDSA-N C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20+/m0/s1 (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol 324.18 94175 CHEMBL576997 BXGC0036625 n.a C17H24O4 IBRCXFYYSQDOPL-GDRXQZHVSA-N CO/C/1=C\CCC(=C)[C@H]2[C@@H](CC1=O)[C@@](C2)(C)COC(=O)C InChI=1S/C17H24O4/c1-11-6-5-7-16(20-4)15(19)8-14-13(11)9-17(14,3)10-21-12(2)18/h7,13-14H,1,5-6,8-10H2,2-4H3/b16-7-/t13-,14+,17+/m0/s1 292.17 BXGC0036626 n.a C15H18O4 QBRJXXZJFOHOGJ-LSDHHAIUSA-N CC=C(C(=O)O[C@@H]1Oc2c([C@@]1(C)O)ccc(c2)C)C InChI=1S/C15H18O4/c1-5-10(3)13(16)19-14-15(4,17)11-7-6-9(2)8-12(11)18-14/h5-8,14,17H,1-4H3/t14-,15+/m0/s1 262.12 BXGC0036627 Lotoideside D C40H68O12 PXHQDGIWIMHXGV-VWUMSIECSA-N O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@H](CC3)C(O)(C)C)C)CC[C@H]1[C@@]2(C)C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C40H68O12/c1-35(2)26(52-34-31(47)29(45)22(43)18-50-34)12-14-38(6)25-10-9-24-37(5)13-11-19(36(3,4)48)27(37)23(51-33-30(46)28(44)21(42)17-49-33)16-40(24,8)39(25,7)15-20(41)32(35)38/h19-34,41-48H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,26-,27+,28- (2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-7-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen- 740.47 102465336 BXGC0036628 Isoannonareticin C37H66O7 KGGVWMAPBXIMEM-NLKPSHSCSA-N CCCCCCCCCC[C@H](C1CC[C@@H](O1)[C@H]1CCC(O1)[C@H](CCCCCCCCCC[C@H]1CC(C(=O)O1)CC(=O)C)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30-27-29(26-28(2)38)37(41)42-30/h29-36,39-40H,3-27H2,1-2H3/t29?,30-,31+,32-,33?,34?,35+,36+/m0/s1 (5S)-5-[(11S)-11-hydroxy-11-[(5R)-5-[(2R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one 622.48 11969757 BXGC0036629 n.a C38H54O16 MAUWXIXDBHEPFC-AVHVNSEMSA-N OC[C@@H]1O[C@H](OCC2=C(C)C[C@H](OC2=O)[C@@H]([C@H]2[C@H](O)C[C@@H]3[C@@]2(C)[C@@H](OC(=O)C)C[C@@H]2[C@H]3[C@H]3O[C@H]3[C@@]3([C@]2(C)[C@H](OC(=O)C)[C@H]2O[C@H]2C3)O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C38H54O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-33,35,39,42-45,47H,7-12H2,1-6H3/t14-,18-,19+,20+,21 766.34 BXGC0036630 3beta,27-Dihydroxyurs-12-ene-28-oic acid C30H48O4 YBQHMGFOAOJZCG-PDGODTHUSA-N OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)[C@@H](CC3)C)C(=O)O InChI=1S/C30H48O4/c1-18-9-14-29(25(33)34)15-16-30(17-31)20(24(29)19(18)2)7-8-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,30)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21+,22-,23+,24+,27+,28-,29+,30+/m1/s1 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 472.36 44583858 CHEMBL524080 BXGC0036631 tinosporide C20H22O7 TXOMRNMZLZXJQP-ZQTGRHRJSA-N O=C1O[C@H](C[C@@]2([C@@H]1CC[C@@]1([C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@@H]1[C@H]2O1)C)C)c1cocc1 InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12-,13+,14+,15+,18-,19-,20+/m1/s1 374.14 442068 BXGC0036632 Austrobailignan 6 C20H24O4 QDDILOVMGWUNGD-UONOGXRCSA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol 328.17 10404245 90735 CHEMBL254071 BXGC0036633 Preisocalamendiol C15H24O QTFJNWQFKJITEE-CYIWUNGXSA-N C=C1CC/C=C(\C)/CC[C@H](C(=O)C1)C(C)C InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6+/t14-/m0/s1 (2S,5E)-5-methyl-9-methylidene-2-propan-2-ylcyclodec-5-en-1-one 220.18 12305706 CHEMBL1814553 BXGC0036634 Cgmp C10H12N5O7P ZOOGRGPOEVQQDX-UUOKFMHZSA-N O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1[nH]c(=N)nc2O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purin-6-one 345.05 135398570 DB02315 PCG CHEMBL395336 BXGC0036635 STAGONOLIDE C C10H16O4 DKWZZACTRIWLJJ-BKTAMIDGSA-N C[C@H]1OC(=O)CC[C@@H](/C=C/[C@H](C1)O)O InChI=1S/C10H16O4/c1-7-6-9(12)3-2-8(11)4-5-10(13)14-7/h2-3,7-9,11-12H,4-6H2,1H3/b3-2+/t7-,8-,9-/m1/s1 (2R,4S,5E,7S)-4,7-dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one 200.1 24770096 CHEMBL256552 BXGC0036636 4'-Methyl-N-methylcoclaurine C19H23NO2 HHYXHNSYWAYIPS-UHFFFAOYSA-N COc1ccc(cc1)CC1N(C)CCc2c1ccc(c2)OC InChI=1S/C19H23NO2/c1-20-11-10-15-13-17(22-3)8-9-18(15)19(20)12-14-4-6-16(21-2)7-5-14/h4-9,13,19H,10-12H2,1-3H3 6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline 297.17 5319720 BXGC0036637 n.a C53H64O32 SMRICWFNTKFLCP-SEJYKFNZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3cc(O)c(c(c3)O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@@H]([C@H]([C@@H]2O)O)COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H InChI=1S/C53H64O32/c1-16-31(61)37(67)42(72)50(76-16)80-28-15-75-49(41(71)35(28)65)82-45-23(58)9-19(10-24(45)59)44-46(36(66)30-22(57)11-21(56)12-25(30)78-44)83-52-47(39(69)32(62)17(2)77-52)85-53-48(84-51-43(73)38(68)33(63)26(13-54)79-51)40(70)34(64)27(81-5 1212.34 BXGC0036638 Isoxanthopterin C6H7N5O2 CMOXKYQQTMHEHE-UHFFFAOYSA-N O=C1C=NC2C(N1)NC(=N)N=C2O InChI=1S/C6H7N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1,3-4H,(H,9,12)(H3,7,10,11,13) 2-amino-3,4a,8,8a-tetrahydropteridine-4,7-dione 181.06 57336529 BXGC0036639 Eclalbasaponin XIII C37H58O10 UKUKDKRGVVIVIE-BSHMMWLWSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2(C3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H58O10/c1-32(2)15-16-37(31(43)44)20(17-32)19-9-10-22-34(5)13-12-24(46-30-27(41)25(39)26(40)28(47-30)29(42)45-8)33(3,4)21(34)11-14-35(22,6)36(19,7)18-23(37)38/h9,20-28,30,38-41H,10-18H2,1-8H3,(H,43,44)/t20?,21?,22?,23-,24+,25+,26+,27-,28+,30-,3 (4aR,5R,6aS,6bR,10S,12aR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 662.4 10078117 BXGC0036640 Oxysophocarpine C15H22N2O2 QMGGMESMCJCABO-ACTGZQEFSA-N O=C1C=CC[C@H]2N1C[C@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3 InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12-,13-,15+,17?/m1/s1 262.17 10220886 BXGC0036641 n.a C42H68O16S FYBHGBVHRPQYQC-GWIVOYSISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)OS(=O)(=O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O16S/c1-37(2)14-16-42(36(50)57-35-33(49)31(47)29(45)24(56-35)20-54-34-32(48)30(46)28(44)23(19-43)55-34)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(58-59(51,52)53)38(3,4)25(39)10-13-41(26,40)7/h8,22-35,43-49H,9-20H2,1-7H3,(H,51,52,53)/t22 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene 860.42 44585667 CHEMBL452712 BXGC0036642 Magireol B C30H51BrO5 DGGUAYSXQZKRPV-CIXNMJELSA-N O[C@H]([C@@](CCC=C(C)C)(O)C)CCC(=C)[C@H]1CC[C@@H]2[C@](O1)(C)CC[C@@H](O2)[C@]1(C)CC[C@H](C(O1)(C)C)Br InChI=1S/C30H51BrO5/c1-20(2)10-9-17-28(6,33)24(32)13-11-21(3)22-12-14-25-29(7,35-22)19-16-26(34-25)30(8)18-15-23(31)27(4,5)36-30/h10,22-26,32-33H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24+,25-,26-,28-,29+,30+/m1/s1 (5S,6R)-2-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-6,10-dimethylundeca-1,9-diene-5,6-diol 570.29 23425823 BXGC0036643 Lapachol C15H14O3 CIEYTVIYYGTCCI-UHFFFAOYSA-N CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3 242.09 CHEMBL15193 BXGC0036644 Gypenoside VII C54H92O21 PTKYVVJAAYISRE-HBZUOWAISA-N CC(=CCCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CCC(C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C54H92O21/c1-23(2)12-11-16-54(10,75-49-45(67)41(63)37(59)29(73-49)22-69-47-43(65)39(61)35(57)25(4)71-47)26-13-18-53(9)33(26)27(55)20-31-51(7)17-15-32(50(5,6)30(51)14-19-52(31,53)8)74-48-44(66)40(62)36(58)28(72-48)21-68-46-42(64)38(60)34(56)24(3)7 (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6 1076.61 11968557 BXGC0036645 parviflorin C35H62O7 YVZIPERWMPDEIZ-GHRGOOLJSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29+,30+,31+,32+,33+,34+/m0/s1 (2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one 594.45 10100032 CHEMBL448258 BXGC0036646 anisatin C15H20O8 GEVWHIDSUOMVRI-KKGLVPANSA-N O=C1O[C@@H]2C[C@@]3([C@H]1O)[C@H](C)CC(C3([C@@]1([C@@]2(C)O)COC1=O)O)O InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7?,8-,9+,12+,13+,14+,15?/m1/s1 328.12 11970036 BXGC0036647 2,6,10-Trimethyltetradecane C17H36 IMTCMWSWXFQQDL-UHFFFAOYSA-N CCCCC(CCCC(CCCC(C)C)C)C InChI=1S/C17H36/c1-6-7-11-16(4)13-9-14-17(5)12-8-10-15(2)3/h15-17H,6-14H2,1-5H3 2,6,10-trimethyltetradecane 240.28 85785 BXGC0036648 Conimine C22H36N2 SHCHXCXYUPHKHW-XYCJAUNVSA-N CN[C@H]1CC[C@]2(C(=CCC3C2CC[C@]24C3CC[C@@H]4C(NC2)C)C1)C InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,14,16-20,23-24H,5-13H2,1-3H3/t14?,16-,17?,18+,19?,20?,21-,22-/m0/s1 328.29 5316046 BXGC0036649 Quinovic acid 3-O-beta-D-glucoside C36H56O10 AXNXSFBKZQIMPF-ZZZTYRQWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,18-19,21-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18-,19+,21-,22+,23-,24+,25+,26-,2 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid 648.39 14194006 50317554 CHEMBL508407 BXGC0036650 Naphthoquinone III C15H16O3 QVKVZFPTZFLMOU-UHFFFAOYSA-N O=C1C2OC(C)(C)CCC2C(=O)c2c1cccc2 InChI=1S/C15H16O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 2,2-dimethyl-3,4,4a,10a-tetrahydrobenzo[g]chromene-5,10-dione 244.11 5320005 BXGC0036651 n.a C47H74O19 AUEPZFWUCQHHPI-AVTKYVRLSA-N OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@@H]4C4=CC[C@H]5[C@@]6([C@@]4(CC3)C6)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C47H74O19/c1-19-8-10-45(12-13-46-17-47(46)11-9-26-43(4,14-23(50)38(59)44(26,5)18-49)27(47)7-6-22(46)28(45)20(19)2)42(60)66-41-35(57)32(54)30(52)25(64-41)16-61-39-36(58)33(55)37(24(15-48)63-39)65-40-34(56)31(53)29(51)21(3)62-40/h6,19-21,23-41,48-5 942.48 BXGC0036652 n.a C20H22O8 VRPSNHRJPVYMJT-AZUAARDMSA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C=CC(=O)O InChI=1S/C20H22O8/c1-26-16-10-13(5-6-14(16)22)20(25)18(11-21)28-15-7-3-12(4-8-19(23)24)9-17(15)27-2/h3-10,18,20-22,25H,11H2,1-2H3,(H,23,24)/t18-,20+/m0/s1 390.13 BXGC0036653 oryzalexin S C20H32O2 OXKYBEZXRLIPKC-OSIAAWHGSA-N OC[C@@]1(C)C[C@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@]32CC[C@H](C3)C(=C1)C)C InChI=1S/C20H32O2/c1-13-8-15-4-5-17-18(2,12-21)10-16(22)11-19(17,3)20(15)7-6-14(13)9-20/h8,14-17,21-22H,4-7,9-12H2,1-3H3/t14-,15+,16+,17+,18-,19+,20-/m1/s1 304.24 101628275 BXGC0036654 24-methylenelanosta-9(11)-en-3beta-ol C31H52O BEEARZYDKRRUMX-CQYRHOJESA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-27,32H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25-,26+,27+,29-,30-,31+/m1/s1 (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 440.4 489917 BXGC0036655 cichoriin C15H16O9 WNBCMONIPIJTSB-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 340.08 442101 BXGC0036656 Trimethylamine hydrochloride C3H9N.ClH SZYJELPVAFJOGJ-UHFFFAOYSA-N CN(C)C.Cl InChI=1S/C3H9N.ClH/c1-4(2)3;/h1-3H3;1H N,N-dimethylmethanamine;hydron;chloride 59.07 11649 CHEMBL450057 BXGC0036657 indoxyl-3-O-(6'-O-malonyl-beta-D-ribohexo-3-ulopyranoside) C17H17NO9 HZZHOGRFRUCYQW-MDNXKNQGSA-N OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H](C(=O)[C@@H]1O)O InChI=1S/C17H17NO9/c19-12(20)5-13(21)25-7-11-14(22)15(23)16(24)17(27-11)26-10-6-18-9-4-2-1-3-8(9)10/h1-4,6,11,14,16-18,22,24H,5,7H2,(H,19,20)/t11-,14-,16-,17-/m1/s1 3-[[(2R,3R,5S,6S)-3,5-dihydroxy-6-(1H-indol-3-yloxy)-4-oxooxan-2-yl]methoxy]-3-oxopropanoic acid 379.09 101371539 BXGC0036658 Didrovaltrate Acetoxy Hydrin C24H36O10 ZQPPJHUOJWNFMW-GLUARIRHSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]2(O)COC(=O)C)OC(=O)C)OC(=O)CC(C)C)C InChI=1S/C24H36O10/c1-13(2)7-20(27)30-10-17-11-31-23(34-21(28)8-14(3)4)22-18(17)9-19(33-16(6)26)24(22,29)12-32-15(5)25/h11,13-14,18-19,22-23,29H,7-10,12H2,1-6H3/t18-,19+,22-,23+,24-/m1/s1 [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate 484.23 12821895 CHEMBL560620 BXGC0036659 n.a C15H26O2 FKMCEEHVCIIPLE-MRLBHPIUSA-N CC(=C[C@H]1CC[C@@]2([C@H]1[C@@](C)(O)CC[C@H]2O)C)C InChI=1S/C15H26O2/c1-10(2)9-11-5-7-14(3)12(16)6-8-15(4,17)13(11)14/h9,11-13,16-17H,5-8H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1 238.19 BXGC0036660 Pacifenol C15H21Br2ClO2 WNGMEQXERFPHIP-OCFHUKCCSA-N Br[C@H]1C[C@@]23[C@H](C[C@]1(C)Cl)O[C@](C3(C)C)(C=C[C@@]2(C)O)Br InChI=1S/C15H21Br2ClO2/c1-11(2)14-7-9(16)12(3,18)8-10(14)20-15(11,17)6-5-13(14,4)19/h5-6,9-10,19H,7-8H2,1-4H3/t9-,10-,12-,13+,14-,15-/m0/s1 425.96 636451 BXGC0036661 taurodispacamide A C13H16Br2N6O4S RPPSGEYLUBPWMM-WAPJZHGLSA-N N=C1N/C(=C\CCNC(=O)c2[nH]c(c(c2)Br)Br)/C(=NCCS(=O)(=O)O)N1 InChI=1S/C13H16Br2N6O4S/c14-7-6-9(19-10(7)15)12(22)18-3-1-2-8-11(21-13(16)20-8)17-4-5-26(23,24)25/h2,6,19H,1,3-5H2,(H,18,22)(H,23,24,25)(H3,16,17,20,21)/b8-2- 2-[[(5Z)-2-amino-5-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylidene]imidazol-4-yl]amino]ethanesulfonic acid 509.93 135501141 CHEMBL1095584 BXGC0036662 3-(beta-D-Arabinopyranosyloxy)-5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one C20H18O11 PZZRDJXEMZMZFD-VHICIVCISA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 434.08 21722017 CHEMBL520637 BXGC0036663 Stellarin 2 C28H32O16 AXXQQGBQPBSIBA-MROLYIJRSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O InChI=1S/C28H32O16/c1-41-12-4-8(2-3-9(12)31)11-5-10(32)15-20(35)16(27-24(39)22(37)18(33)13(6-29)43-27)21(36)17(26(15)42-11)28-25(40)23(38)19(34)14(7-30)44-28/h2-5,13-14,18-19,22-25,27-31,33-40H,6-7H2,1H3/t13?,14?,18-,19-,22+,23+,24?,25?,27+,28+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 624.17 44258167 BXGC0036664 crenatoside C29H34O15 FPOYEEKZOOLVJA-CROSMTIUSA-N OC[C@H]1O[C@H]2OC[C@@H](OC2[C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27?,28-,29+/m0/s1 [(2S,4aR,6R,7R,8S)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 622.19 118701722 BXGC0036665 Ophiopogonin A C41H64O13 KSIVGTKSVYIZEB-SMEYLFPLSA-N O[C@H]1C[C@@H](O[C@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25 764.43 91668492 BXGC0036666 clausamine E C20H21NO4 GOGHABCCDYNZSW-MDZDMXLPSA-N COC(=O)c1cc(OC)c2c(c1/C=C/C(O)(C)C)c1ccccc1[nH]2 InChI=1S/C20H21NO4/c1-20(2,23)10-9-12-14(19(22)25-4)11-16(24-3)18-17(12)13-7-5-6-8-15(13)21-18/h5-11,21,23H,1-4H3/b10-9+ 339.15 10759519 CHEMBL1088635 BXGC0036667 n.a C22H26O6 LKDBMCQRUCJSIR-WGDCLDDCSA-N COC(=C)[C@]1(O)[C@H]2O[C@H]2C[C@H]2[C@]1(C)CC=C1[C@]2(C)C[C@@H](OC1=O)c1cocc1 InChI=1S/C22H26O6/c1-12(25-4)22(24)18-15(27-18)9-17-20(2)10-16(13-6-8-26-11-13)28-19(23)14(20)5-7-21(17,22)3/h5-6,8,11,15-18,24H,1,7,9-10H2,2-4H3/t15-,16+,17+,18-,20-,21-,22-/m0/s1 386.17 BXGC0036668 beta-Oxoacteoside C29H34O16 QKMLPSOMRMIAPR-RBGAWHCWSA-N OC[C@H]1O[C@@H](OCC(=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H34O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,20,22-34,37-40H,10-11H2,1H3/b7-3+/t12-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-oxoethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 638.18 90470164 BXGC0036669 Norlimacusine C36H38N2O6 REKCBEFSIKOPTD-VSGBNLITSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28-/m1/s1 594.27 176582 CHEMBL502441 BXGC0036670 n.a C17H32O2 XAIYESIBSJPKNQ-QSOAKEGCSA-N CCCC/C=C/[C@H](CCCCCCCOC(=O)C)C InChI=1S/C17H32O2/c1-4-5-6-10-13-16(2)14-11-8-7-9-12-15-19-17(3)18/h10,13,16H,4-9,11-12,14-15H2,1-3H3/b13-10+/t16-/m1/s1 268.24 BXGC0036671 n.a C30H50O GHXNTTGYUBGTRM-WWEWUDSVSA-N CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,20-22,24-28,31H,2,8-10,12-18H2,1,3-7H3/t20-,21+,22+,24-,25+,26+,27+,28+,29-,30+/m1/s1 426.39 BXGC0036672 lunularin C14H14O2 ILEYXPCRQKRNIJ-UHFFFAOYSA-N Oc1ccc(cc1)CCc1cccc(c1)O InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2 3-[2-(4-hydroxyphenyl)ethyl]phenol 214.1 181511 CHEMBL445252 BXGC0036673 Humulene epoxyde C15H24O QTGAEXCCAPTGLB-ZYEZJADKSA-N C/C/1=C\CC(C)(C)/C=C\CC2(C(CC1)O2)C InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8+ (4E,8Z)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene 220.18 5463721 BXGC0036674 n.a C30H44O4 FORKGDHQGWOTTB-VFTHTXHUSA-N C[C@@H]1C[C@@]2(OC1=O)O[C@@H]1C[C@@]3([C@]([C@H]1[C@@H](C2)C)(C)CC[C@@]12[C@H]3CC[C@@H]3[C@]2(C1)CCC(=O)C3(C)C)C InChI=1S/C30H44O4/c1-17-13-30(14-18(2)24(32)34-30)33-19-15-27(6)21-8-7-20-25(3,4)22(31)9-10-28(20)16-29(21,28)12-11-26(27,5)23(17)19/h17-21,23H,7-16H2,1-6H3/t17-,18-,19-,20+,21+,23+,26-,27+,28-,29+,30-/m1/s1 468.32 BXGC0036675 Cinnamyl isoferulate C19H18O4 CTPBHCOTQOOMTN-JPFJJCCVSA-N COc1ccc(cc1O)/C=C/C(=O)OC/C=C/c1ccccc1 InChI=1S/C19H18O4/c1-22-18-11-9-16(14-17(18)20)10-12-19(21)23-13-5-8-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5+,12-10+ [(E)-3-phenylprop-2-enyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 310.12 14151012 CHEMBL1096900 BXGC0036676 2Beta-Hydroxyarisanlactone C C29H40O11 LLEMQBRGGMFRMI-PMAKBTIZSA-N O=C1O[C@@H](C[C@H]1C)[C@H]([C@H]([C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@@H]1[C@@]2([C@H]3O)OC(=O)[C@@H]([C@H]2OC1(C)C)O)C)O InChI=1S/C29H40O11/c1-11-10-14(37-22(11)33)17(30)12(2)16-19-26(16,5)8-9-27-13(20(32)29(19,36)40-27)6-7-15-25(3,4)38-21-18(31)23(34)39-28(15,21)24(27)35/h11-19,21,24,30-31,35-36H,6-10H2,1-5H3/t11-,12+,13+,14+,15+,16-,17+,18-,19+,21-,24+,26-,27-,28-,29+/m1/ 564.26 46872939 CHEMBL1171984 BXGC0036677 Isopachydictyol A C20H32O QHFVETGCBIHSLB-RBUQIHAASA-N CC(=CCC[C@H]([C@@H]1CC=C([C@H]2[C@H]([C@@H]1O)C(=CC2)C)C)C)C InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)18-12-9-15(4)17-11-10-16(5)19(17)20(18)21/h7,9-10,14,17-21H,6,8,11-12H2,1-5H3/t14-,17+,18+,19-,20-/m1/s1 (3aS,4R,5S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,8a-hexahydroazulen-4-ol 288.25 21583475 CHEMBL1652217 BXGC0036678 n.a C26H32O11 QFKFXGUGHVYHFH-XXZNXHNFSA-N CCCCCC[C@@H]([C@@H]1C2=C(C[C@H](CC3=C([C@@H]1O)C(=O)OC3=O)[C@@H](CCC=CC(=O)O)O)C(=O)OC2=O)O InChI=1S/C26H32O11/c1-2-3-4-5-9-17(28)21-19-14(23(32)36-25(19)34)11-13(16(27)8-6-7-10-18(29)30)12-15-20(22(21)31)26(35)37-24(15)33/h7,10,13,16-17,21-22,27-28,31H,2-6,8-9,11-12H2,1H3,(H,29,30)/t13-,16-,17+,21-,22+/m1/s1 520.19 BXGC0036679 Cocsuline C35H34N2O5 GOYCVNCWKXBQBF-SVBPBHIXSA-N COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1ccc(c(Oc2ccc(C3)cc2)c1)O)C)C InChI=1S/C35H34N2O5/c1-36-12-10-22-17-30-31-19-25(22)26(36)15-21-6-9-28(38)29(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1 562.25 21579625 CHEMBL447886 BXGC0036680 (2R)-2',4'-Dihydroxy-7-Methoxy-8-Hydroxyethylflavan C18H20O5 BJVDGVPUXJNXHR-QGZVFWFLSA-N OCCc1c(OC)ccc2c1O[C@H](CC2)c1ccc(cc1O)O InChI=1S/C18H20O5/c1-22-16-6-2-11-3-7-17(23-18(11)14(16)8-9-19)13-5-4-12(20)10-15(13)21/h2,4-6,10,17,19-21H,3,7-9H2,1H3/t17-/m1/s1 4-[(2R)-8-(2-hydroxyethyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol 316.13 53468592 50364139 CHEMBL1951301 BXGC0036681 7,11B-Dihydro-6H-Indeno[2,1-C]Chromene-3,6A,9,10-Tetrol C16H14O5 UWHUTZOCTZJUKC-UHFFFAOYSA-N Oc1ccc2c(c1)OCC1(C2c2cc(O)c(cc2C1)O)O InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2 7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol 286.08 222515 83713 CHEMBL1370456 BXGC0036682 (S)-1-(4-Methoxyphenyl)allylacetate C12H14O3 UDGQZNQOSUOHQP-SECBINFHSA-M COc1ccc(cc1)[C@@H](CC(=O)[O-])C=C InChI=1S/C12H14O3/c1-3-9(8-12(13)14)10-4-6-11(15-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,13,14)/p-1/t9-/m1/s1 (3S)-3-(4-methoxyphenyl)pent-4-enoate 205.09 101047097 BXGC0036683 n.a C12H18O3 BIVPSFJZWLPAKQ-CABZTGNLSA-N O[C@H](Cc1cccc(c1)O)CC[C@@H](O)C InChI=1S/C12H18O3/c1-9(13)5-6-12(15)8-10-3-2-4-11(14)7-10/h2-4,7,9,12-15H,5-6,8H2,1H3/t9-,12-/m0/s1 210.13 BXGC0036684 1,3,5,7-Tetrahydroxy-8-Isoprenylxanthone C18H16O6 BRERQMIMCLBRCS-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1c(=O)c1c(o2)cc(cc1O)O)O)C InChI=1S/C18H16O6/c1-8(2)3-4-10-11(20)7-13(22)18-15(10)17(23)16-12(21)5-9(19)6-14(16)24-18/h3,5-7,19-22H,4H2,1-2H3 2,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one 328.09 5493670 CHEMBL3314605 BXGC0036685 (Z)-2-Methyl-2-butenoic acid [(4S)-2-oxo-3,4abeta,5beta-trimethyl-6beta,9beta,9abeta-trihydroxy-2,4,4a,5,6,7,8,8abeta,9,9a-decahydronaphtho[2,3-b]furan]-4beta-yl ester C20H28O7 MSDFIROCDXOIAM-XPPKGDLMSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)[C@@H]([C@@H]2[C@@]1(C)[C@@H](C)[C@@H](O)CC2)O)/C InChI=1S/C20H28O7/c1-6-9(2)17(23)26-16-14-10(3)18(24)27-20(14,25)15(22)12-7-8-13(21)11(4)19(12,16)5/h6,11-13,15-16,21-22,25H,7-8H2,1-5H3/b9-6-/t11-,12+,13-,15+,16+,19+,20+/m0/s1 [(4S,4aR,5R,6S,8aS,9R,9aR)-6,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 380.18 10523815 BXGC0036686 Jatamanvaltrate B C32H50O13 ZWCCPUWSKJGJNH-ZTJXRXMQSA-N CC(CC(=O)OC[C@@]1(O)[C@@H](OC(=O)C)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O)C InChI=1S/C32H50O13/c1-17(2)10-24(34)42-16-32(39)23(43-21(9)33)13-31(38)22(15-41-30(28(31)32)45-26(36)12-19(5)6)14-40-29(37)27(20(7)8)44-25(35)11-18(3)4/h15,17-20,23,27-28,30,38-39H,10-14,16H2,1-9H3/t23-,27?,28-,30-,31-,32+/m0/s1 [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate 642.33 42640646 CHEMBL554325 BXGC0036687 n.a C30H48O2 LDRHXFKRFCXYGU-VFJCTVDLSA-N O[C@@H]1C[C@]2(C)C3=C(CC[C@]2([C@H]2[C@]1(C)CCC(C2)(C)C)C)[C@@]1([C@@H](CC3)C(C)(C)C(=O)CC1)C InChI=1S/C30H48O2/c1-25(2)15-16-28(6)22(17-25)29(7)14-11-19-20(30(29,8)18-24(28)32)9-10-21-26(3,4)23(31)12-13-27(19,21)5/h21-22,24,32H,9-18H2,1-8H3/t21-,22+,24+,27+,28-,29-,30+/m0/s1 440.37 BXGC0036688 n.a C32H52O6 WSRCYAVUDSOXNB-ZDYJGQIFSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@@H]1C(=O)C)C=O)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC)O InChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,28-,29-,30-,31+,32+/m0/s1 532.38 BXGC0036689 4',5,6-Trihydroxy-3',5',7-trimethoxyflavone C18H16O8 ZSWCONYQVQOSFZ-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(c(c2O)O)OC InChI=1S/C18H16O8/c1-23-12-4-8(5-13(24-2)16(12)20)10-6-9(19)15-11(26-10)7-14(25-3)17(21)18(15)22/h4-7,20-22H,1-3H3 5,6-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromen-4-one 360.08 91602946 BXGC0036690 n.a C20H30O4 HZAPTPBMBOIGCM-DOADOZAASA-N CC1=CCCC(=CCC[C@@]([C@H](C[C@H]2[C@H](C1)OC(=O)C2=C)O)(C)O)C InChI=1S/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(22)24-17)12-18(21)20(4,23)10-6-9-13/h8-9,16-18,21,23H,3,5-7,10-12H2,1-2,4H3/t16-,17+,18+,20-/m1/s1 334.21 BXGC0036691 Isosakutanetin C16H14O5 HMUJXQRRKBLVOO-AWEZNQCLSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 286.08 160481 50325673 CHEMBL470266 BXGC0036692 Caproaldehyde C6H12O JARKCYVAAOWBJS-QDNHWIQGSA-N C([2H])C(CCCC=O)[2H] InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i1D,2D 5,6-dideuteriohexanal 100.09 11115998 BXGC0036693 Isothebaine C19H21NO3 RQCOQZNIQLKGTN-CYBMUJFWSA-N COc1cc2CCN([C@H]3c2c(c1O)c1c(OC)cccc1C3)C InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m1/s1 (6aR)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol 311.15 739273 BXGC0036694 NERVONIN D C28H40O10 YICDWQDQLOLNFZ-ZGNDFTJDSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)O)(C)C)O)[C@@H](C2=C)OC(=O)C InChI=1S/C28H40O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(34)25(38-16(5)32)28(22,11-17)24(12)37-15(4)31/h17-25,33-34H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,24-,25+,27+,28+/m1/s1 536.26 24862699 CHEMBL502935 BXGC0036695 n.a C21H30O3 BQAWJLFWEBGZIH-WKUFMWBISA-N CO[C@@H]1OC(=O)C(=C1)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C21H30O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8-9,13,16-18H,1,6-7,10-12H2,2-5H3/b9-8+/t16-,17-,18+,21+/m0/s1 330.22 124635187 BXGC0036696 n.a C23H24O7 GHBZHAWROFXWAR-NFBKMPQASA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c(CC=C(C)C)c(cc2)O InChI=1S/C23H24O7/c1-12(2)5-6-13-16(24)8-7-14-21(13)30-20-11-29-17-10-19(28-4)18(27-3)9-15(17)23(20,26)22(14)25/h5,7-10,20,24,26H,6,11H2,1-4H3/t20-,23-/m1/s1 (6aR,12aR)-9,12a-dihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one 412.15 51136534 BXGC0036697 zamamidine B C24H25N5O5 ZTINURUARMNVOJ-UHFFFAOYSA-N COc1ccc(cc1)Cc1nc(n(c1Cc1ccc(c(c1)O)OC)C)N=C1N=C(N(C1=O)C)O InChI=1S/C24H25N5O5/c1-28-18(12-15-7-10-20(34-4)19(30)13-15)17(11-14-5-8-16(33-3)9-6-14)25-23(28)26-21-22(31)29(2)24(32)27-21/h5-10,13,30H,11-12H2,1-4H3,(H,25,26,27,32) 5-[[5-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione 463.19 135511072 BXGC0036698 Maoecrystal R C26H34O9 NETLVPWZRKTNPY-PYAZLTRKSA-N CC(=O)O[C@H]1[C@@H]2[C@](C)(CC[C@H]([C@@]32CO[C@]1(O)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)OC(=O)C)COC(=O)C InChI=1S/C26H34O9/c1-13-17-6-7-18-24-12-33-26(31,25(18,10-17)21(13)30)22(35-16(4)29)20(24)23(5,11-32-14(2)27)9-8-19(24)34-15(3)28/h17-20,22,31H,1,6-12H2,2-5H3/t17-,18+,19-,20-,22+,23-,24-,25+,26+/m1/s1 490.22 53316534 CHEMBL1641882 BXGC0036699 Nostginin BN578 C30H50N4O7 UDNHSOSLMVFALQ-KTHKBMNISA-N CCCCC[C@@H]([C@@H](C(=N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)O)Cc1ccc(cc1)O)C)[C@H](CC)C)C)C(C)C)O)O)N InChI=1S/C30H50N4O7/c1-8-10-11-12-22(31)26(36)27(37)32-24(18(3)4)28(38)34(7)25(19(5)9-2)29(39)33(6)23(30(40)41)17-20-13-15-21(35)16-14-20/h13-16,18-19,22-26,35-36H,8-12,17,31H2,1-7H3,(H,32,37)(H,40,41)/t19-,22-,23-,24-,25-,26-/m0/s1 (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid 578.37 101220584 BXGC0036700 Durissimasterol C30H50O XTQQODGMWJGROK-CMZGQUJUSA-N CCC(=C)C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)(C)C InChI=1S/C30H50O/c1-8-21(3)28(4,5)16-13-20(2)25-11-12-26-24-10-9-22-19-23(31)14-17-29(22,6)27(24)15-18-30(25,26)7/h9,20,23-27,31H,3,8,10-19H2,1-2,4-7H3/t20-,23+,24+,25-,26+,27+,29+,30-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 52931357 BXGC0036701 Trimethylamine oxide C3H10NO LGHYUXIXXNHKSE-UHFFFAOYSA-N C[N+](O)(C)C InChI=1S/C3H10NO/c1-4(2,3)5/h5H,1-3H3/q+1 hydroxy(trimethyl)azanium 76.08 13148255 BXGC0036702 n.a C26H32O13 LKWXYXPBNAKWNA-GSNCJTLYSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C\c3ccc(cc3)O)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O13/c27-10-17-19(30)21(32)23(34)25(38-17)36-15-7-13(2-1-12-3-5-14(29)6-4-12)8-16(9-15)37-26-24(35)22(33)20(31)18(11-28)39-26/h1-9,17-35H,10-11H2/b2-1-/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[(Z)-2-(4-hydroxyphenyl)ethenyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol 552.18 16040019 BXGC0036703 n.a C10H16O2 MTDYTTVKGSRFCY-SNVBAGLBSA-N CC(=CC[C@@]1(O)OCC=C1C)C InChI=1S/C10H16O2/c1-8(2)4-6-10(11)9(3)5-7-12-10/h4-5,11H,6-7H2,1-3H3/t10-/m1/s1 168.12 BXGC0036704 3-hydroxy-20(30)-taraxastene-28,13-olide C30H46O3 NQOAWWBALMIYHN-DVOQMTHLSA-N C=C1CC[C@@]23[C@@H]([C@@H]1C)[C@]1(CC[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC3=O InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h19-23,31H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1 454.34 16081994 BXGC0036705 Anhuienside C C53H86O21 NGKYAUZANWQMED-PGPCMFDVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H86O21/c1-23-32(56)36(60)40(64)44(69-23)73-42-33(57)26(55)21-67-46(42)72-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,18-16-51(24,52)7)47(66)74-45-41(65)38(62)35(59)28(71-45)22-68-43-39(63)37(61)34(58)27(20-54)7 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-y 1058.57 21629979 BXGC0036706 5-O-Cis-Caffeoylquinic Acid Methyl Ester C17H20O9 MZNIJRAPCCELQX-IMYOCYDQSA-N COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C\c1ccc(c(c1)O)O)O InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3-/t12-,13-,15-,17+/m1/s1 methyl (1S,3R,4R,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate 368.11 71720841 CHEMBL2349427 BXGC0036707 Hernandaline C29H31NO7 HLUNBGMOGGEWFX-FQEVSTJZSA-N COc1cc2c(cc1Oc1cc(OC)c(cc1C=O)OC)C[C@H]1c3c2c(OC)c(OC)cc3CCN1C InChI=1S/C29H31NO7/c1-30-8-7-16-10-26(35-5)29(36-6)28-19-13-23(33-3)25(11-17(19)9-20(30)27(16)28)37-21-14-24(34-4)22(32-2)12-18(21)15-31/h10-15,20H,7-9H2,1-6H3/t20-/m0/s1 2-[[(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-yl]oxy]-4,5-dimethoxybenzaldehyde 505.21 12310422 BXGC0036708 8-Hydroxy geraniol C10H18O2 KTRBKSRKPJSTKT-RMKNXTFCSA-N OC/C=C(/CCCC(=C)CO)\C InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h6,11-12H,2-5,7-8H2,1H3/b9-6+ (E)-3-methyl-7-methylideneoct-2-ene-1,8-diol 170.13 6430784 BXGC0036709 skullcapflavone I C17H14O6 CZRGNFVQUYWGKP-UHFFFAOYSA-N COc1cc(O)c2c(c1OC)oc(cc2=O)c1ccccc1O InChI=1S/C17H14O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-8,18,20H,1-2H3 5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxychromen-4-one 314.08 5320399 BXGC0036710 JATAMANIN M C12H14O6 GJOKUHOJKKOIEW-RYUDHWBXSA-N O=CC(=C)[C@@]1(O)C[C@@H](C(=C1C=O)CO)OC(=O)C InChI=1S/C12H14O6/c1-7(4-13)12(17)3-11(18-8(2)16)9(5-14)10(12)6-15/h4,6,11,14,17H,1,3,5H2,2H3/t11-,12-/m0/s1 [(1S,4S)-3-formyl-4-hydroxy-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl] acetate 254.08 46211186 CHEMBL1097609 BXGC0036711 n.a C20H31BrO3 YATDYZPKJKQYDK-GSRPGGJFSA-N OC[C@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@H]1[C@@]2(C)C[C@@H](O)[C@H]2[C@]1(C)C2)Br InChI=1S/C20H31BrO3/c1-18(17(21)10-22)5-4-12-11(7-18)14(23)6-16-19(2)8-13(19)15(24)9-20(12,16)3/h4,11,13-17,22-24H,5-10H2,1-3H3/t11-,13+,14-,15-,16-,17-,18+,19+,20+/m1/s1 398.15 BXGC0036712 4-hydroxy-2-butanone C4H8O2 LVSQXDHWDCMMRJ-UHFFFAOYSA-N CC(=O)CCO InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 4-hydroxybutan-2-one 88.05 111509 DB04094 BUQ BXGC0036713 Ponganone V C22H22O6 XNGHNFHZIWCLLJ-SFHVURJKSA-N COc1cc2O[C@@H](CC(=O)c2cc1OCC=C(C)C)c1ccc2c(c1)OCO2 InChI=1S/C22H22O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-9,11,18H,7,10,12H2,1-3H3/t18-/m0/s1 (2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)-2,3-dihydrochromen-4-one 382.14 42607830 BXGC0036714 n.a C36H43NO14 DLSFNYOKIOIWPA-AWSATPAOSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)OC)C(=O)/C=C\c1ccc(c(c1)O)OC)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H43NO14/c1-5-20-22(23(34(45)48-4)17-49-35(20)51-36-33(44)32(43)31(42)29(16-38)50-36)14-24-21-15-26(40)28(47-3)13-19(21)10-11-37(24)30(41)9-7-18-6-8-27(46-2)25(39)12-18/h5-9,12-13,15,17,20,22,24,29,31-33,35-36,38-40,42-44H,1,10-11,14,16H2,2-4H3 713.27 BXGC0036715 n.a C23H28O11 YKRGDOXKVOZESV-QVMPQSNJSA-N OC[C@@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14+,15+,16-,18-,19+,20-,21-,22+,23-/m0/s1 480.16 BXGC0036716 Kadsurenin M C19H20O5 XBEUHOWSGYZENI-ADLMAVQZSA-N O=Cc1cc(OC)c2c(c1)[C@@H](C)[C@@H](O2)c1ccc(c(c1)OC)OC InChI=1S/C19H20O5/c1-11-14-7-12(10-20)8-17(23-4)19(14)24-18(11)13-5-6-15(21-2)16(9-13)22-3/h5-11,18H,1-4H3/t11-,18-/m1/s1 (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde 328.13 10520316 BXGC0036717 Dentatin C20H22O4 NMNBAUCQMAQITJ-UHFFFAOYSA-N C=CC(c1c(OC)c2C=CC(Oc2c2c1oc(=O)cc2)(C)C)(C)C InChI=1S/C20H22O4/c1-7-19(2,3)15-17(22-6)13-10-11-20(4,5)24-16(13)12-8-9-14(21)23-18(12)15/h7-11H,1H2,2-6H3 5-methoxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)pyrano[2,3-h]chromen-8-one 326.15 5316540 BXGC0036718 Secundiflorol I C17H16O5 ICUCUXZJAYHKLS-SJCJKPOMSA-N COc1cc2c(cc1OC)O[C@@H]1[C@H]2COc2c1ccc(c2)O InChI=1S/C17H16O5/c1-19-15-6-11-12-8-21-13-5-9(18)3-4-10(13)17(12)22-14(11)7-16(15)20-2/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1 (6aR,11aR)-8,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol 300.1 44437740 CHEMBL239005 BXGC0036719 bacopaside II C47H76O18 WZWPYJOPCULCLQ-UOXCDNDQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)[C@@H](CO2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO InChI=1S/C47H76O18/c1-21(2)14-22-18-58-47-19-46(20-59-47)23(38(47)45(22,7)57)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,46)6)63-41-37(65-39-34(55)31(52)25(16-49)61-39)36(32(53)26(17-50)62-41)64-40-35(56)33(54)30(51)24(15-48)60-40/h14,22-41,48-57H,8-13, 928.5 9876264 BXGC0036720 Neoplatyphylline C18H27NO5 BTHCJHQOYFUIMG-UXRHDRSGSA-N C/C=C/1\C[C@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@H]3[C@@H](OC1=O)CCN3CC2 InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4+/t11-,13-,14-,15-,18-/m0/s1 337.19 1549031 BXGC0036721 n.a C89H62O57 LFNFRQJSSHNROF-CAYKLZMMSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)Oc1c(cc(c(c1O)O)O)C(=O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(c2c InChI=1S/C89H62O57/c90-30-1-19(2-31(91)52(30)104)78(123)141-73-71-46(137-88(145-82(127)23-9-38(98)56(108)39(99)10-23)75(73)143-80(125)21-5-34(94)54(106)35(95)6-21)17-133-84(129)27-16-45(62(114)66(118)51(27)49-25(85(130)139-71)12-41(101)58(110)64(49)116)13 2042.2 BXGC0036722 9-Methoxycanthin-6-one N-oxide C15H10N2O3 IADUHWGVUSHTRQ-UHFFFAOYSA-N COc1ccc2c(c1)n1c(=O)ccc3c1c2ccn3=O InChI=1S/C15H10N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3 266.07 44593495 CHEMBL462673 BXGC0036723 HEXATRIACONTANE C36H74 YDLYQMBWCWFRAI-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3 hexatriacontane 506.58 12412 BXGC0036724 n.a C15H22O2 SAJFRLDIWQUNCQ-RRFJBIMHSA-N O=C1C=C(C)[C@H]2[C@](C1)(C)CC[C@](C2)(O)C(=C)C InChI=1S/C15H22O2/c1-10(2)15(17)6-5-14(4)8-12(16)7-11(3)13(14)9-15/h7,13,17H,1,5-6,8-9H2,2-4H3/t13-,14+,15+/m0/s1 234.16 BXGC0036725 n.a C21H34O10 WMRFBRVGDTWJAV-KFEMSEIHSA-N OC[C@H]1O[C@@H](OC[C@H]2CC[C@H]3[C@]2(C)[C@@H](O)C2OC(=O)C3[C@@]2(O)C(C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H34O10/c1-8(2)21(28)12-10-5-4-9(20(10,3)16(26)17(21)31-18(12)27)7-29-19-15(25)14(24)13(23)11(6-22)30-19/h8-17,19,22-26,28H,4-7H2,1-3H3/t9-,10-,11-,12?,13+,14-,15-,16+,17?,19-,20-,21+/m1/s1 446.22 23304340 BXGC0036726 n.a C82H56O52 XDXYBJAIJZFTCY-ZANQOMGJSA-N Oc1cc(C(=O)O[C@H]2[C@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@@H]([C@H]3[C@@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1O)O)Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@H]4[C@@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)122-14-39-66(68-70(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)132-79(120)23-11-36(93)53(101)60(108)44(23)42-21(77(118)130-68)9-34(91)51(99)58(42)106)128-80(121)25-12-37(94)55(103)63(111)64(25)12 1872.17 BXGC0036727 lespenefril C27H30O14 PUPKKEQDLNREIM-DGHCMIAQSA-N Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27+/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 578.16 118705169 BXGC0036728 n.a C18H32O14 QJDKBZIVDQXPKJ-RTXFQSHHSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C18H32O14/c1-4-7(20)10(23)12(25)17(28-4)32-15-11(24)8(21)5(2)29-18(15)31-14-9(22)6(3-19)30-16(27)13(14)26/h4-27H,3H2,1-2H3/t4-,5-,6+,7-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+/m0/s1 472.18 BXGC0036729 6'',7''-dihydro-5',5'''-dicapsaicin C36H54N2O6 VONRPUZNFPTEEM-RVDMUPIBSA-N COc1cc(CN=C(CCCCCCC(C)C)O)cc(c1O)c1cc(CN=C(CCCC/C=C/C(C)C)O)cc(c1O)OC InChI=1S/C36H54N2O6/c1-25(2)15-11-7-9-13-17-33(39)37-23-27-19-29(35(41)31(21-27)43-5)30-20-28(22-32(44-6)36(30)42)24-38-34(40)18-14-10-8-12-16-26(3)4/h11,15,19-22,25-26,41-42H,7-10,12-14,16-18,23-24H2,1-6H3,(H,37,39)(H,38,40)/b15-11+ N-[[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl]-5-methoxyphenyl]methyl]-8-methylnonanamide 610.4 10483873 CHEMBL454033 BXGC0036730 n.a C26H34O8 ZHNISMFQHUAUKA-UHFFFAOYSA-N COc1c(Cc2c(O)c(CCC(C)C)c(c(c2O)C(=O)C(C)C)O)c(O)c(c(c1C)O)C(=O)C InChI=1S/C26H34O8/c1-11(2)8-9-15-22(30)16(24(32)19(23(15)31)20(28)12(3)4)10-17-25(33)18(14(6)27)21(29)13(5)26(17)34-7/h11-12,29-33H,8-10H2,1-7H3 474.23 BXGC0036731 (+)-Karanone C15H20O LJZMUACYVPDSPJ-NJZAAPMLSA-N CC(=C)[C@H]1C[C@]2(C)[C@@H](C)CC=CC2=CC1=O InChI=1S/C15H20O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h5,7-8,11,13H,1,6,9H2,2-4H3/t11-,13+,15+/m0/s1 (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydronaphthalen-2-one 216.15 5318779 BXGC0036732 5-[2-(4-Hydroxyphenyl)Ethenyl]Benzene-1,3-Diol C14H12O3 LUKBXSAWLPMMSZ-UHFFFAOYSA-N Oc1ccc(cc1)C=Cc1cc(O)cc(c1)O InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H 5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol 228.08 5056 CHEMBL2019155 BXGC0036733 Demethyleucomin C16H12O5 PKCWSPYCHMNVKB-BJMVGYQFSA-N Oc1ccc(cc1)/C=C/1\COc2c(C1=O)c(O)cc(c2)O InChI=1S/C16H12O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-7,17-19H,8H2/b10-5+ (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one 284.07 15484393 50341670 CHEMBL1077616 BXGC0036734 Desacetylbufotalin C24H34O5 MWFCMSURKYLINK-QDLCSJEJSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19+,21+,22+,23-,24+/m1/s1 5-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 402.24 12358889 CHEMBL463065 BXGC0036735 2,8-dihydroxy-3,4,7-trimethoxyphenanthrene C17H16O5 QRWFGIYPPNJHCO-UHFFFAOYSA-N COc1ccc2c(c1O)ccc1c2c(OC)c(c(c1)O)OC InChI=1S/C17H16O5/c1-20-13-7-6-10-11(15(13)19)5-4-9-8-12(18)16(21-2)17(22-3)14(9)10/h4-8,18-19H,1-3H3 2,5,6-trimethoxyphenanthrene-1,7-diol 300.1 24762423 CHEMBL254598 BXGC0036736 Suffruticoside C C27H32O16 RCIAZDQVOCMCHH-OJMZZINESA-N COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C InChI=1S/C27H32O16/c1-10(28)13-4-3-12(38-2)7-16(13)42-27-24(36)22(34)20(32)18(43-27)9-40-26-23(35)21(33)17(8-39-26)41-25(37)11-5-14(29)19(31)15(30)6-11/h3-7,17-18,20-24,26-27,29-36H,8-9H2,1-2H3/t17-,18+,20+,21-,22-,23+,24+,26-,27+/m0/s1 [(3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate 612.17 10258206 BXGC0036737 7-methoxy-2-(3-methyl-2-butenyl)-8-(3-methyl-2-oxo-3-butenyl)-1,3,6-trihydroxyxanthone C24H24O7 AMDSNGQZGHRTAR-UHFFFAOYSA-N COc1c(O)cc2c(c1CC(=O)C(=C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O InChI=1S/C24H24O7/c1-11(2)6-7-13-16(26)9-19-21(22(13)28)23(29)20-14(8-15(25)12(3)4)24(30-5)17(27)10-18(20)31-19/h6,9-10,26-28H,3,7-8H2,1-2,4-5H3 1,3,6-trihydroxy-7-methoxy-2-(3-methylbut-2-enyl)-8-(3-methyl-2-oxobut-3-enyl)xanthen-9-one 424.15 69074110 BXGC0036738 Bis(4-Hydroxybenzyl)Sulfide C14H14O2S OEISQDWSEZCYNH-UHFFFAOYSA-N Oc1ccc(cc1)CSCc1ccc(cc1)O InChI=1S/C14H14O2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2 4-[(4-hydroxyphenyl)methylsulfanylmethyl]phenol 246.07 23651847 50208946 CHEMBL224380 BXGC0036739 DIOSCORINE C13H19NO2 YBQKKTNDAXVYGX-WZRBSPASSA-N CC1=CC(=O)O[C@@]2(C1)C[C@H]1CC[C@@H]2CN1C InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13+/m1/s1 (1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one 221.14 442635 BXGC0036740 cherimolacyclopeptide F C45H69N9O10S2 MSOKWXAMNQYLTA-DEAILCOJSA-N CSCC[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CCSC)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C([C@@H](N=C([C@@H](N=C(CN=C1O)O)[C@H](CC)C)O)Cc1ccc(cc1)O)O)CC(C)C InChI=1S/C45H69N9O10S2/c1-7-27(4)38-43(62)50-32(23-28-12-14-29(55)15-13-28)40(59)51-33(22-26(2)3)45(64)54-19-9-11-35(54)42(61)49-31(17-21-66-6)44(63)53-18-8-10-34(53)41(60)47-24-36(56)48-30(16-20-65-5)39(58)46-25-37(57)52-38/h12-15,26-27,30-35,38,55H,7-11 959.46 101773878 BXGC0036741 n.a C17H14O8 GLMWHQIFJIURES-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C17H14O8/c1-23-16-13(21)12-10(20)6-11(7-3-4-8(18)9(19)5-7)25-15(12)17(24-2)14(16)22/h3-6,18-19,21-22H,1-2H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one 346.07 5321859 BXGC0036742 Norchelidonine C19H17NO5 DBJHCHBDQALOAS-XWIAVFTESA-N O[C@@H]1Cc2cc3OCOc3cc2[C@H]2[C@@H]1c1ccc3c(c1CN2)OCO3 InChI=1S/C19H17NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-5,13,17-18,20-21H,3,6-8H2/t13-,17-,18+/m1/s1 339.11 57396731 CHEMBL1922603 BXGC0036743 n.a C15H23Cl4NO3 KSLNDMUDKLQWJA-UYAYMFIHSA-N C[C@@H](C(Cl)Cl)C[C@@H]1N(C(=O)C[C@@H](C(Cl)Cl)C)C(=O)C([C@@H]1O)(C)C InChI=1S/C15H23Cl4NO3/c1-7(12(16)17)5-9-11(22)15(3,4)14(23)20(9)10(21)6-8(2)13(18)19/h7-9,11-13,22H,5-6H2,1-4H3/t7-,8+,9+,11-/m1/s1 405.04 BXGC0036744 n.a C19H28O4 QINFRZDIGINJJT-XSTQNTBYSA-N O=C1CC[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1C[C@@H](C2)O)C)C InChI=1S/C19H28O4/c1-18-8-11(21)6-13(18)12-7-15(22)14-5-10(20)3-4-19(14,2)17(12)16(23)9-18/h5,11-13,15-17,21-23H,3-4,6-9H2,1-2H3/t11-,12-,13-,15+,16+,17+,18-,19-/m0/s1 320.2 BXGC0036745 Endiandramide A C26H31NO3 VJYDYOYYSFAXSI-DLGBIPEUSA-N CC(CN=C([C@@H]1C=C[C@H]2[C@@H]3[C@H]1C=C[C@H]1[C@@H]3[C@@H](C2)[C@@H]1Cc1ccc2c(c1)OCO2)O)C InChI=1S/C26H31NO3/c1-14(2)12-27-26(28)19-5-4-16-11-21-20(18-7-6-17(19)24(16)25(18)21)9-15-3-8-22-23(10-15)30-13-29-22/h3-8,10,14,16-21,24-25H,9,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,21+,24-,25-/m1/s1 405.23 54669853 50353025 CHEMBL1821987 BXGC0036746 4,4'-[(3beta,4alpha-Dimethyltetrahydrofuran)-2beta,5alpha-diyl]bis(2-methoxyphenol) C20H24O5 GMXMKSFJQLFOSO-SEEPXDQQSA-N COc1cc(ccc1O)[C@@H]1O[C@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19+,20+/m0/s1 4-[(2R,3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 344.16 40580526 BXGC0036747 taxuspinanane A C47H59NO14 LNTOLDCVMUNKRU-GVZBEMDZSA-N CCC(CCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O)C InChI=1S/C47H59NO14/c1-9-25(2)20-21-34(52)48-36(29-16-12-10-13-17-29)37(53)43(56)60-31-23-47(57)41(61-42(55)30-18-14-11-15-19-30)39-45(8,32(51)22-33-46(39,24-58-33)62-28(5)50)40(54)38(59-27(4)49)35(26(31)3)44(47,6)7/h10-19,25,31-33,36-39,41,51,53,57H,9,20 861.39 10700798 CHEMBL449978 BXGC0036748 lanosterol C30H50O CAHGCLMLTWQZNJ-CJCXBBMPSA-N CC(=CCCC(C1CC[C@@]2([C@]1(C)CCC1=C2CCC2[C@]1(C)CCC(C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21?,22?,25?,26?,28-,29-,30+/m1/s1 (10S,13R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 44135612 BXGC0036749 3-beta-O-(cis-p-Coumaroyl)corosolic acid C39H54O6 FEVUQLLYZLSRLB-XURUTGAWSA-N O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C)/C=C\c1ccc(cc1)O InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10-/t23-,24+,28-,29+,30-,32 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 618.39 44566278 CHEMBL443637 BXGC0036750 tokinolide B C24H28O4 DZMFTLLDUYBHLI-MUSNRYMWSA-N CCC/C=C/1\OC(=O)C2=C[C@H]3CC[C@@]12[C@]1(OC(=O)C2=C1CCC=C2)[C@@H]3CCC InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11-/t15-,17-,23+,24+/m1/s1 380.2 11090206 BXGC0036751 Senegose K C56H70O32 BVJSQSWVJVBUFC-YALROUSYSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C56H70O32/c1-76-29-17-25(9-14-28(29)63)11-16-36(65)82-47-34(22-61)81-55(88-56(23-77-35(64)15-10-24-7-12-27(62)13-8-24)50(39(68)32(20-59)87-56)86-51(75)26-5-3-2-4-6-26)49(85-53-44(73)41(70)38(67)31(19-58)79-53)48(47)84-54-45(74)42(71)46(33(21-60)8 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S, 1254.39 6326004 BXGC0036752 n.a C18H20O4 LHJCLTLPXXKFTJ-OAHLLOKOSA-N C=CCc1cc(ccc1O)c1cc(ccc1O)C[C@H](CO)O InChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2/t15-/m1/s1 300.14 124355556 BXGC0036753 Epicurzerenone C15H18O2 ZVMJXSJCBLRAPD-DZGCQCFKSA-N C=C[C@]1(C)Cc2occ(c2C(=O)[C@@H]1C(=C)C)C InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15+/m0/s1 (5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one 230.13 5317062 BXGC0036754 shikimic acid C7H10O5 JXOHGGNKMLTUBP-UHFFFAOYSA-N OC1CC(=CC(C1O)O)C(=O)O InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12) 3,4,5-trihydroxycyclohexene-1-carboxylic acid 174.05 1094 BXGC0036755 n.a C23H32O3 AXHPCMJFAOEIJI-NPWUYRIISA-N O=C(Cc1ccccc1)OCC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@]2(O)C(C)C InChI=1S/C23H32O3/c1-16(2)23(25)12-11-17(3)20-10-9-19(13-21(20)23)15-26-22(24)14-18-7-5-4-6-8-18/h4-8,13,16-17,20-21,25H,9-12,14-15H2,1-3H3/t17-,20+,21+,23+/m1/s1 356.24 BXGC0036756 n.a C17H28O3 DRTSTTGTLCEVIN-KSWINOGPSA-N O=C1CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O InChI=1S/C17H28O3/c1-15(2)11-7-10-17(4)12(5-6-14(19)20-17)16(11,3)9-8-13(15)18/h11-13,18H,5-10H2,1-4H3/t11-,12+,13+,16-,17+/m0/s1 280.2 BXGC0036757 dehydrodivanillin C16H14O6 NSTQUZVZBUTVPY-UHFFFAOYSA-N COc1cc(C=O)cc(c1O)c1cc(C=O)cc(c1O)OC InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde 302.08 95086 CHEMBL41304 BXGC0036758 n.a C30H30O7 FJSHUGOPWDQYLC-SDIRPBJHSA-N C=C1C(=O)O[C@H]2[C@H]1CCC1=C3[C@@H]2C(=C)C(=O)[C@@]3(O)[C@]2(CC1)C(=O)C[C@@H]1[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CCC1=C InChI=1S/C30H30O7/c1-12-5-7-18-14(3)28(34)37-25(18)23-19(12)11-20(31)29(23)10-9-16-6-8-17-13(2)27(33)36-24(17)21-15(4)26(32)30(29,35)22(16)21/h17-19,21,23-25,35H,1-11H2/t17-,18-,19-,21-,23-,24-,25-,29+,30+/m0/s1 502.2 BXGC0036759 SAGITTINE C C27H42O6 PTURMPOJGSCRLC-WJSBELDJSA-N C=C[C@@]1(C)CC[C@]2([C@H](C1)CC=C1[C@@H]2CCC[C@]1(C)CO[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COC(=O)C)C InChI=1S/C27H42O6/c1-6-25(3)12-13-27(5)18(14-25)9-10-19-20(27)8-7-11-26(19,4)16-32-24-23(30)22(29)21(33-24)15-31-17(2)28/h6,10,18,20-24,29-30H,1,7-9,11-16H2,2-5H3/t18-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1 [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate 462.3 11496338 CHEMBL481066 BXGC0036760 n.a C27H44O6 OJOIREGWGDMNGQ-HYZHCZHOSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@]2([C@@H](C1)[C@@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)O)C InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27+/m0/s1 464.31 BXGC0036761 parasorbic acid C6H8O2 DYNKRGCMLGUEMN-YFKPBYRVSA-N C[C@H]1CC=CC(=O)O1 InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3/t5-/m0/s1 (2S)-2-methyl-2,3-dihydropyran-6-one 112.05 441575 CHEMBL2252704 BXGC0036762 Fustin C15H12O6 FNUPUYFWZXZMIE-LSDHHAIUSA-N Oc1ccc2c(c1)O[C@@H]([C@H](C2=O)O)c1ccc(c(c1)O)O InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 5317435 CHEMBL470267 BXGC0036763 6alpha-(1,3,5-Decatrienyl)-3alpha-methoxy-1,2alpha-dimethylpiperidine C18H31NO YIOUPFBHICGXGU-VLXASLQNSA-N CCCC/C=C/C=C/C=C/[C@H]1CC[C@H]([C@H](N1C)C)OC InChI=1S/C18H31NO/c1-5-6-7-8-9-10-11-12-13-17-14-15-18(20-4)16(2)19(17)3/h8-13,16-18H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,17+,18-/m1/s1 (2R,3R,6R)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-3-methoxy-1,2-dimethylpiperidine 277.24 11623265 BXGC0036764 n.a C43H80O12S VJQXBJRSFHAPJG-PPEXIWMNSA-M CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C43H80O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-43,46-48H,3-16,19-35H2,1-2H3,(H,49,50,51)/p-1/b18-17-/t3 819.53 BXGC0036765 n.a C11H13NO4 COWWUDOIMZXGFM-YWEYNIOJSA-N COc1cc(/C=C(\N(=O)=O)/C)cc(c1)OC InChI=1S/C11H13NO4/c1-8(12(13)14)4-9-5-10(15-2)7-11(6-9)16-3/h4-7H,1-3H3/b8-4- 1,3-dimethoxy-5-[(Z)-2-nitroprop-1-enyl]benzene 223.08 5376397 BXGC0036766 TETRAHYDROCANNABINOL C21H30O2 SJQJFSCMYCROHP-UHFFFAOYSA-N CCCCCC1CC(O)C2=C(C1)OC(c1c2cc(C)cc1)(C)C InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-11,15,18,22H,5-8,12-13H2,1-4H3 6,6,9-trimethyl-3-pentyl-1,2,3,4-tetrahydrobenzo[c]chromen-1-ol 314.22 521727 BXGC0036767 n.a C42H62O15 WPDHECQXVOACTR-MOBXHYNLSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3C[C@](C)(CC[C@@]3(CC[C@@]12C)C)C(=O)O)C)C InChI=1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50 806.41 101589043 CHEMBL3809022 BXGC0036768 3- -1,5-diphenylpentane C25H34 DKTMVKAAXZLUFB-UHFFFAOYSA-N c1ccc(cc1)CCC(CCc1ccccc1)CCCC1CCCC1 InChI=1S/C25H34/c1-3-10-23(11-4-1)18-20-25(17-9-16-22-14-7-8-15-22)21-19-24-12-5-2-6-13-24/h1-6,10-13,22,25H,7-9,14-21H2 [6-cyclopentyl-3-(2-phenylethyl)hexyl]benzene 334.27 278083 BXGC0036769 1-Methacryloyl-1H-imidazole C7H8N2O OMRBLVYISVXTDL-UHFFFAOYSA-N CC(=C)C(=O)n1cncc1 InChI=1S/C7H8N2O/c1-6(2)7(10)9-4-3-8-5-9/h3-5H,1H2,2H3 1-imidazol-1-yl-2-methylprop-2-en-1-one 136.06 534045 BXGC0036770 kaurenoic acid C20H30O2 NIKHGUQULKYIGE-YOSWYUEISA-N C=C1C[C@@]23C[C@H]1CCC3[C@]1(C(CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15?,16?,18-,19-,20-/m1/s1 302.22 469655 BXGC0036771 Gypenoside XXXIX C42H72O14 QMSHNTRDIWOFAS-TWNCCVJKSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3[C@](CCC=C(C)C)(O)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-21(2)9-8-13-41(7,52)22-10-14-40(6)29(22)23(46)17-27-39(40,5)15-11-26-38(3,4)28(12-16-42(26,27)20-45)55-37-35(33(50)31(48)25(19-44)54-37)56-36-34(51)32(49)30(47)24(18-43)53-36/h9,22-37,43-52H,8,10-20H2,1-7H3/t22?,23?,24-,25-,26?,27?,2 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[12-hydroxy-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl 800.49 11968580 BXGC0036772 n.a C27H30O15 MGYBYJXAXUBTQF-HMFMWSLCSA-N O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)CO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m0/s1 594.16 BXGC0036773 [(S)-3,7-Dimethyl-1,6-octadiene-3-yl]beta-D-glucopyranoside C16H28O6 FLXYFXDZJHWWGW-VJQRDGCPSA-N OC[C@H]1O[C@@H](O[C@@](CCC=C(C)C)(C=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O6/c1-5-16(4,8-6-7-10(2)3)22-15-14(20)13(19)12(18)11(9-17)21-15/h5,7,11-15,17-20H,1,6,8-9H2,2-4H3/t11-,12-,13+,14-,15+,16-/m1/s1 (2S,3R,4S,5S,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 316.19 10087123 BXGC0036774 1-O-Deacetyl-1-O-Tigloylohchinolide A C40H46O10 YEENTMJDONCLMX-MSEKIEPGSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC(=O)O[C@@H]4C(=C(C)[C@@H](C4)c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)OC(=O)c1ccccc1)C)\C InChI=1S/C40H46O10/c1-8-21(2)36(43)49-30-18-29(47-23(4)41)38(5)20-46-33-34(38)39(30,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,7)35(33)50-37(44)24-12-10-9-11-13-24/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3/b21-8+/t26-,27+,28-,29-,30+,33-,34 686.31 11239365 CHEMBL453337 BXGC0036775 Hinesol C15H26O ICWHTQRTTHCUHW-KCQAQPDRSA-N C[C@H]1CCC=C([C@@]21CC[C@@H](C2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1 2-[(3S,5S,6S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol 222.2 10353528 BXGC0036776 Germacren D-4-ol C15H26O RHCTXHCNRLCYBN-BMCYRRRCSA-N C/C/1=C\CCC(C)(O)/C=C/C(CC1)C(C)C InChI=1S/C15H26O/c1-12(2)14-8-7-13(3)6-5-10-15(4,16)11-9-14/h6,9,11-12,14,16H,5,7-8,10H2,1-4H3/b11-9+,13-6+ (2E,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol 222.2 5352847 BXGC0036777 n.a C25H24O12 KRZBCHWVBQOTNZ-JFZVQIRRSA-N O=C(O[C@@H]1C[C@](O)(C[C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25-/m1/s1 516.13 BXGC0036778 Senegose L C60H74O34 ZRADLENFZTYJQQ-YFRAPDOSSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O) InChI=1S/C60H74O34/c1-26(64)81-23-37-50(89-56-47(76)44(73)41(70)34(20-61)84-56)46(75)49(78)58(86-37)90-52-51(88-40(69)18-12-28-9-14-31(66)15-10-28)38(24-82-27(2)65)87-59(53(52)91-57-48(77)45(74)42(71)35(21-62)85-57)94-60(25-83-39(68)17-13-29-11-16-32(67)3 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3, 1338.41 10464150 BXGC0036779 Methyl-7,10-octadecadienoate C19H34O2 QETDZFXKONOEOC-UHFFFAOYSA-N CCCCCCCC=CCC=CCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10,12-13H,3-8,11,14-18H2,1-2H3 methyl octadeca-7,10-dienoate 294.26 549028 BXGC0036780 aloesin C19H22O9 HKIKAXXIWJHWLY-ZIIYPAMZSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 394.13 160190 BXGC0036781 n.a C21H20O12 OVSQVDMCBVZWGM-HBDJNLTOSA-M OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15+,17+,18-,21?/m1/s1 4-[5,7-dihydroxy-4-oxo-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-hydroxyphenolate 463.09 BXGC0036782 Sugikurojin J C40H56O5 DWLHCWUIQVURCE-KCACFXOTSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C InChI=1S/C40H56O5/c1-10-37(6)18-13-28-27(23-37)31(42)21-34-38(28,7)16-12-17-40(34,9)35(43)45-44-32-22-33-36(4,5)14-11-15-39(33,8)29-20-30(41)25(24(2)3)19-26(29)32/h10,19-20,23-24,28,32-34,41H,1,11-18,21-22H2,2-9H3/t28-,32+,33-,34+,37-,38+,39+,40+/m0/s1 [(4aS,9R,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboperoxoate 616.41 11549006 BXGC0036783 dehydrocurdione C15H22O2 ZYPUZCWWTYIGFV-BCMYLCSRSA-N C/C/1=C\CC[C@H](C)C(=O)CC(=C(C)C)C(=O)C1 InChI=1S/C15H22O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,12H,5,7-9H2,1-4H3/b11-6+/t12-/m0/s1 (6E,10S)-6,10-dimethyl-3-propan-2-ylidenecyclodec-6-ene-1,4-dione 234.16 10421549 CHEMBL113997 BXGC0036784 Morellin C33H36O7 COQAPWLZSHQTKA-MSDOJSJISA-N O=C/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(C(=O)C4=C[C@@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23+,32+,33-/m1/s1 544.25 71306322 BXGC0036785 Cryptoquinone C20H26O3 RHYFQBRFLJYSIH-YWZLYKJASA-N CC(C1=CC(=O)C2=C(C1=O)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C)C InChI=1S/C20H26O3/c1-11(2)12-9-14(22)17-16(18(12)23)13(21)10-15-19(3,4)7-6-8-20(15,17)5/h9,11,15H,6-8,10H2,1-5H3/t15-,20-/m0/s1 (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthrene-1,4,10-trione 314.19 11243941 BXGC0036786 isobornyl isovalerate C15H26O2 MPYYVGIJHREDBO-SLEUVZQESA-N CC(CC(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15+/m0/s1 [(1S,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate 238.19 36690486 BXGC0036787 (+)-Miliusane Viii C18H22O4 NCOZLBGVSVAXKL-MKPVWWQNSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21CC(=O)C=CC2=O)/CCC=C(C)C InChI=1S/C18H22O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,16H,4,6,10-11H2,1-3H3/b13-9+/t16-,18+/m1/s1 (1R,5R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxaspiro[4.5]dec-7-ene-3,6,9-trione 302.15 11681021 CHEMBL201579 BXGC0036788 Tuberyl acetate C12H20O2 TUSIZTVSUSBSQI-YUSALJHKSA-N CC(=O)O[C@@H]1C[C@@H](CC[C@H]1C)C(=C)C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11-,12-/m1/s1 [(1R,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate 196.15 6553874 BXGC0036789 6-Dehydrolongilactone C19H26O6 JJLATIPWCGZWOR-VCUMBKPSSA-N O[C@@H]1[C@H](C)[C@@H]2C(=O)O[C@H]3[C@@]2([C@H]([C@H]1O)[C@]1(C)[C@@H](C3)C(=CC(=O)[C@H]1O)C)C InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11-19(4)12(17(24)25-11)8(2)13(21)14(22)15(18)19/h5,8-9,11-16,21-23H,6H2,1-4H3/t8-,9+,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1 350.17 102377055 BXGC0036790 n.a C34H56O10 FNZWIYAOZVPPCK-GETYODHXSA-N OCC[C@H](/C=C/[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@H](C2=C[C@H](CC[C@]12C)O[C@@H]1OC[C@H]([C@@H]([C@H]1OC)OC)O)O)O)C)C InChI=1S/C34H56O10/c1-18(11-14-35)7-8-19(2)25-26(38)27(39)30-33(25,4)13-10-24-32(3)12-9-20(15-21(32)22(36)16-34(24,30)40)44-31-29(42-6)28(41-5)23(37)17-43-31/h7-8,15,18-20,22-31,35-40H,9-14,16-17H2,1-6H3/b8-7+/t18-,19+,20-,22+,23+,24+,25-,26+,27-,28-,29+, 624.39 BXGC0036791 4-Hydroxycephalotaxine C18H21NO5 MVSKPPYUIBULOR-UHFFFAOYSA-N COC1=CC23C(C1O)(O)c1cc4OCOc4cc1CCN3CCC2 InChI=1S/C18H21NO5/c1-22-15-9-17-4-2-5-19(17)6-3-11-7-13-14(24-10-23-13)8-12(11)18(17,21)16(15)20/h7-9,16,20-21H,2-6,10H2,1H3 331.14 158670 BXGC0036792 n.a C15H20O5 BOGHUASVHIUOSJ-ABBQYLIMSA-N O[C@@H]1C=C([C@]2([C@@H]1[C@](C)(O)CC[C@@H]1[C@@H]2OC(=O)C1=C)O)C InChI=1S/C15H20O5/c1-7-6-10(16)11-14(3,18)5-4-9-8(2)13(17)20-12(9)15(7,11)19/h6,9-12,16,18-19H,2,4-5H2,1,3H3/t9-,10+,11-,12-,14+,15+/m0/s1 280.13 BXGC0036793 Rugosic acid B C15H22O5 BJASCOCBBQIWQW-JFYYGXDOSA-N CC([C@H]1CC[C@]2([C@@]31O[C@](C2)(O)C(=C[C@@H]3O)C(=O)O)C)C InChI=1S/C15H22O5/c1-8(2)9-4-5-13(3)7-14(19)10(12(17)18)6-11(16)15(9,13)20-14/h6,8-9,11,16,19H,4-5,7H2,1-3H3,(H,17,18)/t9-,11+,13-,14+,15+/m1/s1 282.15 101606459 BXGC0036794 Methyldambullin C18H25NO4S NKBBYRJYKGXDCB-SDNWHVSQSA-N CC(=CCOc1ccc(cc1)CCN(C(=O)/C=C/S(=O)(=O)C)C)C InChI=1S/C18H25NO4S/c1-15(2)10-13-23-17-7-5-16(6-8-17)9-12-19(3)18(20)11-14-24(4,21)22/h5-8,10-11,14H,9,12-13H2,1-4H3/b14-11+ (E)-N-methyl-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide 351.15 101677420 BXGC0036795 Scopadiol C27H38O4 WGSYIFPPMZUQAN-OWSHGPQLSA-N OC/C=C(/CC[C@@H]1C(=C)C[C@H](C2[C@]1(C)CCC[C@@]2(C)CO)OC(=O)c1ccccc1)\C InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23-,24?,26+,27-/m1/s1 [(1R,4R,4aR,8R)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate 426.28 44559645 CHEMBL455622 BXGC0036796 n.a C16H21NO3 ATKYNAZQGVYHIB-YJNKXOJESA-N OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2 InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13+,14+,15-/m0/s1 275.15 BXGC0036797 11-dehydroklaineanone C20H26O6 JFBCRMVSRHYIIU-SONCKRQGSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)[C@H](C3=O)O)C)C)O)C InChI=1S/C20H26O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h5,9-11,13,15,17-18,23,25H,6-7H2,1-4H3/t9-,10+,11+,13-,15-,17+,18-,19-,20+/m1/s1 362.17 76332506 CHEMBL3120499 BXGC0036798 n.a C24H32O7 WAQIWFFEZIMVBD-SZZKGLNZSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](O)[C@H]([C@]3([C@@]1(OC2(C)C)[C@H](C)CC[C@@H]3O)C)OC(=O)c1ccccc1 InChI=1S/C24H32O7/c1-13-11-12-16(26)23(5)20(30-21(28)15-9-7-6-8-10-15)18(27)17-19(29-14(2)25)24(13,23)31-22(17,3)4/h6-10,13,16-20,26-27H,11-12H2,1-5H3/t13-,16+,17-,18-,19-,20-,23+,24-/m1/s1 432.21 24898036 CHEMBL453839 BXGC0036799 15-O-Methylneovibsanin F C26H38O5 GTMBXTBPXJSKGF-RBVMSYSJSA-N COC([C@@H]1CC[C@]2(C[C@@H]1C1=C([C@@H]2/C=C/OC(=O)C=C(C)C)[C@@H](OC1)CC(=O)C)C)(C)C InChI=1S/C26H38O5/c1-16(2)12-23(28)30-11-9-21-24-19(15-31-22(24)13-17(3)27)18-14-26(21,6)10-8-20(18)25(4,5)29-7/h9,11-12,18,20-22H,8,10,13-15H2,1-7H3/b11-9+/t18-,20-,21+,22+,26+/m1/s1 430.27 11154655 BXGC0036800 (2R,3S)-3-[3,5-Dimethoxy-4-(beta-D-glucopyranosyloxy)phenyl]-2-[2,6-dimethoxy-4-(3-hydroxy-1-propenyl)phenyloxy]propane-1,3-diol C28H38O14 UAWIBXORCBDCBZ-WIGQYFPNSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)CO InChI=1S/C28H38O14/c1-36-16-8-14(6-5-7-29)9-17(37-2)26(16)40-20(12-30)22(32)15-10-18(38-3)27(19(11-15)39-4)42-28-25(35)24(34)23(33)21(13-31)41-28/h5-6,8-11,20-25,28-35H,7,12-13H2,1-4H3/b6-5+/t20-,21-,22+,23-,24+,25-,28+/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 598.23 122203700 BXGC0036801 n.a C17H22O3 DQLVIRKZAZZWMC-SOUVJXGZSA-N CC(=O)O[C@@H]1C[C@H]2[C@@H](C=C1C)Cc1c(C2(C)C)occ1 InChI=1S/C17H22O3/c1-10-7-13-8-12-5-6-19-16(12)17(3,4)14(13)9-15(10)20-11(2)18/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15+/m0/s1 [(4aR,7R,8aS)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-7-yl] acetate 274.16 23427760 BXGC0036802 3-O-(3-Methoxy-4-hydroxycinnamoyl)-beta-D-fructofuranosyl 6-O-(4-hydroxycinnamoyl)-alpha-D-glucopyranoside C31H36O16 AMQSKEKZBYHALN-VUFRXCLUSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C31H36O16/c1-42-20-12-17(4-9-19(20)35)6-11-24(37)45-29-26(39)21(13-32)46-31(29,15-33)47-30-28(41)27(40)25(38)22(44-30)14-43-23(36)10-5-16-2-7-18(34)8-3-16/h2-12,21-22,25-30,32-35,38-41H,13-15H2,1H3/b10-5+,11-6+/t21-,22-,25-,26-,27+,28-,29+,30-,31 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 664.2 101414917 BXGC0036803 Ginsenosides C30H52O2 NLHQJXWYMZLQJY-SWIZOJJJSA-N CC(=CCCC([C@H]1CC[C@@]2(C1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22-,23-,24+,25-,27-,28+,29+,30?/m0/s1 (3S,5R,8R,9R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 444.4 3086007 BXGC0036804 Sinomenine C20H23NO4 DWQIEUYIJNZWSH-QEEYODRMSA-N COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)C(=O)C InChI=1S/C20H23NO4/c1-11(22)13-5-4-12-8-15-14-9-17(25-3)16(23)10-20(14,6-7-21(15)2)18(12)19(13)24/h4-5,9,14-15,24H,6-8,10H2,1-3H3/t14-,15+,20-/m1/s1 341.16 57339442 BXGC0036805 Butylated Hydroxyanisole C11H16O2 MRBKEAMVRSLQPH-UHFFFAOYSA-N COc1ccc(c(c1)C(C)(C)C)O InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3 2-tert-butyl-4-methoxyphenol 180.12 8456 CHEMBL192451 BXGC0036806 n.a C36H62O8 CKUVNOCSBYYHIS-HSRKOSTGSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31+,33-,34-,35+,36+/m1/s 622.44 BXGC0036807 n.a C20H24O6 LTXDJOCJYDKONK-CMNSMLFUSA-N C/C=C(\C(=O)O[C@H]1C[C@@](C)(C=C)[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)C(=C)C(=O)O)/C InChI=1S/C20H24O6/c1-7-10(3)18(23)25-13-9-20(6,8-2)15(12(5)17(21)22)16-14(13)11(4)19(24)26-16/h7-8,13-16H,2,4-5,9H2,1,3,6H3,(H,21,22)/b10-7-/t13-,14+,15+,16-,20+/m0/s1 360.16 BXGC0036808 3beta-[2-O-(3-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyl)-alpha-L-arabinopyranosyloxy]lupa-20(29)-ene-28-oic acid C47H76O16 ACFQHDXOOYLTCN-JPPKDPIWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]3(C)CC[C@@]3([C@@H]4[C@@H](CC3)C(=C)C)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O16/c1-21(2)23-11-16-47(42(56)57)18-17-45(7)24(30(23)47)9-10-28-44(6)14-13-29(43(4,5)27(44)12-15-46(28,45)8)61-41-38(32(51)25(49)20-58-41)63-40-36(55)37(31(50)22(3)59-40)62-39-35(54)34(53)33(52)26(19-48)60-39/h22-41,48-55H,1,9-20H2,2-8H3,(H (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl- 896.51 11707794 CHEMBL509610 BXGC0036809 2,6-Dimethylanisole C9H12O GFNZJAUVJCGWLW-UHFFFAOYSA-N COc1c(C)cccc1C InChI=1S/C9H12O/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-3H3 2-methoxy-1,3-dimethylbenzene 136.09 66088 BXGC0036810 Isomyrcenol C10H16O NOEQSPUVXRMJBW-SOFGYWHQSA-N C=CC(=C)C/C=C/C(O)(C)C InChI=1S/C10H16O/c1-5-9(2)7-6-8-10(3,4)11/h5-6,8,11H,1-2,7H2,3-4H3/b8-6+ (3E)-2-methyl-6-methylideneocta-3,7-dien-2-ol 152.12 5363351 BXGC0036811 (23E)-Cycloartane-23-ene-1alpha,2alpha,3beta,25-tetraol C30H50O4 AAUDVCPRPMQVGQ-NLTJIPSISA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)[C@@H](O)[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C InChI=1S/C30H50O4/c1-18(9-8-13-25(2,3)34)19-12-14-28(7)21-11-10-20-26(4,5)23(32)22(31)24(33)30(20)17-29(21,30)16-15-27(19,28)6/h8,13,18-24,31-34H,9-12,14-17H2,1-7H3/b13-8+/t18-,19-,20+,21+,22+,23+,24+,27-,28+,29+,30-/m1/s1 474.37 24770735 CHEMBL254751 BXGC0036812 TILIAGEINE C37H40N2O6 YZGZHFUKHPDLOJ-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c4cc(C3)ccc4OC)c2)O)C)cc(c1O)OC)C InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-22-7-9-31(42-3)27(15-22)26-14-21(6-8-30(26)40)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1 608.29 76315750 CHEMBL2262394 BXGC0036813 n.a C32H42O16 AKSGLPBROCFVSE-AIWMZPBQSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22 682.25 BXGC0036814 1,3,7-trihydroxy-2-(2-hydroxy-3-methyl-3-butenyl)-xanthone C18H16O6 DEWSTXLUNINHTJ-UHFFFAOYSA-N CC(=C)C(Cc1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O)O InChI=1S/C18H16O6/c1-8(2)12(20)6-10-13(21)7-15-16(17(10)22)18(23)11-5-9(19)3-4-14(11)24-15/h3-5,7,12,19-22H,1,6H2,2H3 1,3,7-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)xanthen-9-one 328.09 73891071 BXGC0036815 (+)-N-isobutyroylbuxahyrcanine C30H52N2O2 UVQXQFGAJCSURO-ZUHWRNQPSA-N CC(C(=N[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C(=CC[C@]3([C@@]1(C)CC[C@@H]3[C@@H](N(C)C)C)C)C2)O)O)C InChI=1S/C30H52N2O2/c1-19(2)26(33)31-25-14-17-30(34)18-21-12-15-28(6)22(20(3)32(8)9)13-16-29(28,7)23(21)10-11-24(30)27(25,4)5/h12,19-20,22-25,34H,10-11,13-18H2,1-9H3,(H,31,33)/t20-,22+,23+,24-,25-,28+,29-,30-/m0/s1 472.4 11027124 50250635 CHEMBL517605 BXGC0036816 soyasaponin III C42H68O14 OKIHRVKXRCAJFQ-AHBDIROXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,2 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymeth 796.46 21607811 BXGC0036817 liconeolignan C21H22O5 KRWXHCWICDLYOY-UHFFFAOYSA-N COc1cc2c(cc1OC)oc(c2O)c1ccc(c(c1)CC=C(C)C)O InChI=1S/C21H22O5/c1-12(2)5-6-13-9-14(7-8-16(13)22)21-20(23)15-10-18(24-3)19(25-4)11-17(15)26-21/h5,7-11,22-23H,6H2,1-4H3 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5,6-dimethoxy-1-benzofuran-3-ol 354.15 133867 BXGC0036818 Phorbol acetate, laurate C34H52O8 PSBLORXWXFKGFT-WVMKKHFXSA-N CCCCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C34H52O8/c1-7-8-9-10-11-12-13-14-15-16-27(37)42-34-28(31(34,5)6)25-18-24(20-35)19-32(39)26(17-21(2)29(32)38)33(25,40)22(3)30(34)41-23(4)36/h17-18,22,25-26,28,30,35,39-40H,7-16,19-20H2,1-6H3/t22-,25+,26-,28-,30-,32-,33-,34-/m1/s1 588.37 500522 CHEMBL2375783 BXGC0036819 Limonene oxide C10H16O CCEFMUBVSUDRLG-RCAUJQPQSA-N CC(=C)[C@@H]1CC[C@@]2(C(C1)O2)C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10-/m1/s1 (3R,6R)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane 152.12 6432653 BXGC0036820 n.a C21H20O6 GRODRRJBLWFRFZ-AVIKPIRVSA-N COc1ccc(cc1O)/C=C\1/[C@@H](COC1=O)Cc1ccc2c(c1)OCCO2 InChI=1S/C21H20O6/c1-24-18-4-2-14(10-17(18)22)9-16-15(12-27-21(16)23)8-13-3-5-19-20(11-13)26-7-6-25-19/h2-5,9-11,15,22H,6-8,12H2,1H3/b16-9-/t15-/m1/s1 368.13 BXGC0036821 5,6-Dihydroxy-7-Methoxyflavone C16H12O5 ZTHLHHDJRXJGRX-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1 InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one 284.07 471719 50212750 CHEMBL296800 BXGC0036822 5-Hydroxy-7-(4-Hydroxy-3-Methoxyphenyl)-1-Phenylheptan-3-One C20H24O4 JHJPDDBIHSFERA-GOSISDBHSA-N COc1cc(CC[C@H](CC(=O)CCc2ccccc2)O)ccc1O InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3/t18-/m1/s1 (5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one 328.17 155165 50304069 CHEMBL595314 BXGC0036823 1,4-Dideoxy-1,4-(Hydroxyethyliminiumyl)-D-Arabinitol C7H15NO4 SPYQWYTVWZBEHS-FSDSQADBSA-N OCCN1C[C@H]([C@@H]([C@H]1CO)O)O InChI=1S/C7H15NO4/c9-2-1-8-3-6(11)7(12)5(8)4-10/h5-7,9-12H,1-4H2/t5-,6-,7-/m1/s1 (2R,3R,4R)-1-(2-hydroxyethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol 177.1 10419725 50234562 CHEMBL247666 BXGC0036824 dipsanoside A C66H90O37 JGFCDHIJCNLFPY-ZBXZQQMGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C/C=C(\C2[C@@H](C=C)[C@@H](OC=C2C(=O)O[C@@H]2C[C@H]3[C@@H]([C@@H]2C)[C@@H](OC=C3C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)/C=O)C(=O)O[C@H]2C[C@H]3[C@@H]([C@H] InChI=1S/C66H90O37/c1-7-25-27(30(18-90-59(25)100-63-51(80)47(76)43(72)36(14-68)96-63)57(86)94-34-11-28-31(55(84)88-5)19-92-61(40(28)22(34)3)102-65-53(82)49(78)45(74)38(16-70)98-65)10-9-24(13-67)42-26(8-2)60(101-64-52(81)48(77)44(73)37(15-69)97-64)91-21-33 methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-[(E)-3-[(2S,3R)-5-[[(1S,4aS,6R,7S,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl]oxycarbonyl]-3-ethenyl-2-[(2S,3R 1474.52 102004838 BXGC0036825 3-o-beta-d-galactopyranosyl-d-galactose C12H22O11 YGEHCIVVZVBCLE-IQVNANRASA-N O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2,4-13,15-21H,1,3H2/t4-,5+,6-,7+,8+,9+,10-,11-,12+/m1/s1 (2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal 342.12 88100334 BXGC0036826 epi-kansenone C30H48O2 TVMGQCAMNPECHD-VGYIVZNUSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-12-17-30(8)26-22(13-16-29(21,30)7)28(6)15-14-25(32)27(4,5)24(28)18-23(26)31/h10,20-21,24-25,32H,9,11-18H2,1-8H3/t20-,21-,24-,25-,28+,29-,30+/m0/s1 (3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 440.37 21629616 CHEMBL513851 BXGC0036827 Rarasaponin II C48H76O17 CHRGNXRMUGUQPZ-XRKAUVRWSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)OC(=O)C)O)O)O)O InChI=1S/C48H76O17/c1-23-32(53)37(64-39-34(55)36(62-24(2)50)28(52)21-59-39)35(56)40(61-23)65-38-33(54)27(51)20-60-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5S)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7 924.51 24866957 BXGC0036828 n.a C56H42O12 DKHFBZOQJBDTRB-ATALYICASA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@@H]1c1cc(O)c3c(c1)[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O InChI=1S/C56H42O12/c57-36-10-4-29(5-11-36)53-49(35-23-45-50(33-19-39(60)25-40(61)20-33)54(68-56(45)46(65)24-35)30-6-12-37(58)13-7-30)44-17-28(2-16-47(44)66-53)1-3-32-18-43(64)27-48-51(32)52(34-21-41(62)26-42(63)22-34)55(67-48)31-8-14-38(59)15-9-31/h1-27,4 906.27 BXGC0036829 4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione C10H13NO4 XIZXAOCEYPTCMX-UHFFFAOYSA-N Oc1nc(cc(=O)c(c1)O)CC(O)(C)C InChI=1S/C10H13NO4/c1-10(2,15)5-6-3-7(12)8(13)4-9(14)11-6/h3-4,15H,5H2,1-2H3,(H,11,14)(H,12,13) 4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione 211.08 54749584 BXGC0036830 Cystine C6H12N2O4S2 LEVWYRKDKASIDU-QWWZWVQMSA-N N[C@@H](C(=O)O)CSSC[C@H](C(=O)O)N InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 (2S)-2-azaniumyl-3-[[(2S)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate 240.02 6857538 BXGC0036831 Humulone C21H30O5 VMSLCPKYRPDHLN-OAQYLSRUSA-N CC(=CCC1=C(O)[C@](C(=O)C(=C1O)C(=O)CC(C)C)(O)CC=C(C)C)C InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1 (6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one 362.21 442911 50177000 CHEMBL3814665 BXGC0036832 Angelidiol C14H14O5 QWQZTILKTKQJTA-SMDDNHRTSA-N OC[C@]([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(O)C InChI=1S/C14H14O5/c1-14(17,7-15)11-6-9-10(18-11)4-2-8-3-5-12(16)19-13(8)9/h2-5,11,15,17H,6-7H2,1H3/t11-,14+/m0/s1 262.08 134715205 BXGC0036833 n.a C19H34O8 KAZMSBSNWWWNPL-QEKTYAEASA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](C)[C@](C(C2)(C)C)(O)/C=C/[C@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O8/c1-10-7-12(8-18(3,4)19(10,25)6-5-11(2)21)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13-,14-,15+,16-,17-,19-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 390.23 21630913 BXGC0036834 Epitaondiol C27H40O3 LRMHPGVONLYGQD-XFNQIGALSA-N Oc1cc2C[C@H]3[C@@](Oc2c(c1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20-,21+,22-,25-,26-,27+/m0/s1 412.3 11384395 CHEMBL469832 BXGC0036835 10-(beta-Hydroxybutyryl)-10-deacetylbaccatin I C33H42O12 TZETVSMCLFVOIU-SIQIQTTRSA-N CC(CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C)O InChI=1S/C33H42O12/c1-16(34)12-23(38)43-25-24-17(2)20(36)14-33(41,30(24,4)5)28(44-29(40)19-10-8-7-9-11-19)26-31(6,27(25)39)21(37)13-22-32(26,15-42-22)45-18(3)35/h7-11,16,20-22,25-26,28,34,36-37,41H,12-15H2,1-6H3/t16?,20-,21-,22+,25+,26-,28-,31+,32-,33+/m0 630.27 5318160 BXGC0036836 Haginin D C15H12O4 IHOXLUDKLLDPHW-UHFFFAOYSA-N Oc1ccc2c(c1)OCC(=C2)c1ccc(cc1O)O InChI=1S/C15H12O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-7,16-18H,8H2 4-(7-hydroxy-2H-chromen-3-yl)benzene-1,3-diol 256.07 14077819 BXGC0036837 Gypsogenin C29H46O4 BUOYQGLRFDDTLB-KBIKRTHESA-N O[C@H]1CC[C@]2([C@H]([C@]1(C)O)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C29H46O4/c1-24(2)13-15-29(23(31)32)16-14-26(4)18(19(29)17-24)7-8-20-25(3)11-10-22(30)28(6,33)21(25)9-12-27(20,26)5/h7,19-22,30,33H,8-17H2,1-6H3,(H,31,32)/t19-,20?,21+,22-,25+,26+,27+,28-,29-/m0/s1 (4aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-9,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 458.34 44451366 CHEMBL261695 BXGC0036838 sarcaglaboside G C21H30O9 GZRHERDSMGVGTP-AYHVBEGQSA-N OC[C@H]1O[C@@H](OC[C@@]2(O)[C@H]3C[C@H]3[C@]3([C@H]2CC2=C(C)C(=O)O[C@H]2C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-8-9-3-14-20(2,5-12(9)29-18(8)26)10-4-11(10)21(14,27)7-28-19-17(25)16(24)15(23)13(6-22)30-19/h10-17,19,22-25,27H,3-7H2,1-2H3/t10-,11+,12+,13-,14-,15-,16+,17-,19-,20+,21-/m1/s1 426.19 42604489 BXGC0036839 1-[1-Methyl-2-methoxy-5-(4,4-dimethyl-2-oxazoline-2-yl)-6beta-vinyl-2,4-cyclohexadiene-1beta-yl]-4-pentene-1-one C20H27NO3 KCZFETLFFMKWNZ-QRWLVFNGSA-N C=CCCC(=O)[C@@]1(C)C(=CC=C([C@H]1C=C)C1=NC(CO1)(C)C)OC InChI=1S/C20H27NO3/c1-7-9-10-16(22)20(5)15(8-2)14(11-12-17(20)23-6)18-21-19(3,4)13-24-18/h7-8,11-12,15H,1-2,9-10,13H2,3-6H3/t15-,20+/m1/s1 1-[(1R,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethenyl-2-methoxy-1-methylcyclohexa-2,4-dien-1-yl]pent-4-en-1-one 329.2 101395154 BXGC0036840 9'-O-Methylvisanol C20H20O6 VSJXKWCBZNUAQF-ONEGZZNKSA-N COCc1c(oc2c1cc(/C=C/CO)cc2O)c1ccc(c(c1)OC)O InChI=1S/C20H20O6/c1-24-11-15-14-8-12(4-3-7-21)9-17(23)20(14)26-19(15)13-5-6-16(22)18(10-13)25-2/h3-6,8-10,21-23H,7,11H2,1-2H3/b4-3+ 2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-hydroxyprop-1-enyl]-3-(methoxymethyl)-1-benzofuran-7-ol 356.13 10498464 BXGC0036841 n.a C16H18O8 KMFIWPXZGWEWSU-QCTOLKOASA-N O=C([C@@H]1[C@@H](O)[C@@H](O)[C@@H](C[C@]1(O)C(=O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C16H18O8/c17-9-4-1-8(2-5-9)3-6-10(18)12-14(21)13(20)11(19)7-16(12,24)15(22)23/h1-6,11-14,17,19-21,24H,7H2,(H,22,23)/b6-3+/t11-,12-,13+,14-,16-/m1/s1 338.1 BXGC0036842 Acetic Acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-Benzoylamino-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-4-Yl Ester C32H48N2O4 PUFTXDSOJLKZCI-JHSINFGJSA-N CC(=O)O[C@H]1[C@@H](N=C(c2ccccc2)O)[C@@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1 [(2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 524.36 15043261 50135149 CHEMBL413039 BXGC0036843 gamma-glutamylphenylalanine C14H18N2O5 XHHOHZPNYFQJKL-QWRGUYRKSA-N OC(=O)[C@@H](N=C(CC[C@@H](C(=O)O)N)O)Cc1ccccc1 InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 (2S)-2-amino-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid 294.12 111299 BXGC0036844 Koumidine C19H22N2O VXTDUGOBAOLMED-CPEJFPLXSA-N C/C=C/1\CN2[C@@H]3[C@H]([C@@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15+,17+,18+/m1/s1 294.17 44584550 CHEMBL477697 BXGC0036845 Aloeresin A C28H28O11 QACRJXSXSVUOFZ-USHMAZDKSA-N OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27?,28-/m1/s1 [(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 540.16 9871996 BXGC0036846 (13R)-1alpha,11alpha-Bis(benzoyloxy)-2alpha,7alpha,8-trihydroxy-3alpha-acetoxypimara-15-ene-14-one C36H42O10 AMSVBLSIYZDNCJ-KXWDHPLKSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(38)36(27,43)32(34)42)33(3,4)28(44-20(2)37)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1 [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7-acetyloxy-5-benzoyloxy-2-ethenyl-6,10,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 634.28 10919284 BXGC0036847 (?)-Bornylferulate C20H26O4 PKAIECBWQZFYRP-SZUIKGGKSA-N COc1cc(/C=C/C(=O)O[C@@H]2C[C@H]3C([C@]2(C)CC3)(C)C)ccc1O InChI=1S/C20H26O4/c1-19(2)14-9-10-20(19,3)17(12-14)24-18(22)8-6-13-5-7-15(21)16(11-13)23-4/h5-8,11,14,17,21H,9-10,12H2,1-4H3/b8-6+/t14-,17+,20+/m0/s1 [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 330.18 25721351 BXGC0036848 n.a C25H41NO5 QPXZQBCIQBOHBF-YNLINXDKSA-N CCO[C@@]12C[C@H](OC)[C@@H]3[C@@H]([C@H]2[C@H]([C@@]24[C@H]5[C@@H]1C[C@@H]2[C@@](CN5CC)(CO)CC[C@@H]4OC)C3)O InChI=1S/C25H41NO5/c1-5-26-12-23(13-27)8-7-19(30-4)25-15-9-14-17(29-3)11-24(31-6-2,20(15)21(14)28)16(22(25)26)10-18(23)25/h14-22,27-28H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25-/m1/s1 435.3 BXGC0036849 n.a C12H18O JEUOOEBZKFVZGG-SYTKJHMZSA-N CC(=C)/C=C/[C@@H]1OCCC=C(C1)C InChI=1S/C12H18O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h5-7,12H,1,4,8-9H2,2-3H3/b7-6+/t12-/m0/s1 178.14 BXGC0036850 n.a C20H20O14 LYGRISUQIZNHGM-IEKXTCBJSA-N O[C@H]1[C@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m0/s1 484.09 124708141 BXGC0036851 3'-[Gamma-Hydroxymethyl-(E)-Gamma-Methylallyl]-2,4,2',4'-Tetrahydroxychalcone 11'-O-Coumarate C29H26O8 XXQUTHYOIGFGPG-MPKNGZDBSA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)/COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C29H26O8/c1-18(17-37-28(35)15-5-19-3-8-21(30)9-4-19)2-11-23-26(33)14-12-24(29(23)36)25(32)13-7-20-6-10-22(31)16-27(20)34/h2-10,12-16,30-31,33-34,36H,11,17H2,1H3/b13-7+,15-5+,18-2+ [(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 502.16 10228895 50250979 CHEMBL514745 BXGC0036852 n.a C18H19NO5 VJSCHQMOTSXAKB-QXQYKPFFSA-N COc1cc(/C=C\C(=NC[C@H](c2ccc(cc2)O)O)O)ccc1O InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3-/t16-/m1/s1 329.13 BXGC0036853 n.a C83H62O53 FTNAKGQDYHTLFM-MJTUEYHVSA-N C=CC(=O)C([C@]1(O)Oc2c3[C@@H]1CC(=O)O[C@@H]1[C@H]4COC(=O)c5cc(Oc6c(cc(c(c6O)O)O)C(=O)O[C@H]6[C@@H](O[C@@H]([C@H]([C@@H]6OC(=O)c6cc(O)c(c(c6)O)O)OC(=O)c6cc(O)c(c(c6)O)O)COC(=O)c6cc(O)c(c(c6)O)O)OC(=O)c6cc(O)c(c(c6)O)O)c(c(c5c5c(C(=O)O[C@@H]1[C@@H](OC(=O)c3 InChI=1S/C83H62O53/c1-2-46(97)82(120,121)83(122)29-17-47(98)128-64-44-19-124-76(116)27-16-43(59(107)61(109)50(27)49-26(14-40(94)56(104)60(49)108)78(118)131-67(64)69(132-77(117)25-13-42(96)58(106)66(136-83)48(25)29)80(126-44)134-74(114)23-9-36(90)54(102)37 1906.22 BXGC0036854 alyssonoside C35H46O19 BVFLJHVBTFJPHJ-WJNRCRFESA-N COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OCCc2ccc(c(c2)O)O)ccc1O InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-3-6-19(37)21(39)11-18)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-4-7-20(38)22(12-17)47-2/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3/b8-5+/t16-,2 [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 770.26 23955868 BXGC0036855 Galactose C6H12O6 GZCGUPFRVQAUEE-KCDKBNATSA-N OC[C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal 180.06 3037556 BXGC0036856 n.a C15H22O3 XXMVNOYKYOCDTD-RBQFQAMWSA-N O=CC1=C[C@H](C)[C@@H]2[C@H]([C@@H]([C@@H]1C=O)O)CC(C2)(C)C InChI=1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13+,14-/m0/s1 250.16 BXGC0036857 4,4'-[[(2S,3R,4R)-2-Ethoxytetrahydrofuran-3,4-diyl]bismethylene]bis(2-methoxyphenol) C22H28O6 MIRHQPXXACNGLB-JKSBSHDWSA-N CCO[C@H]1OC[C@@H]([C@H]1Cc1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O InChI=1S/C22H28O6/c1-4-27-22-17(10-15-6-8-19(24)21(12-15)26-3)16(13-28-22)9-14-5-7-18(23)20(11-14)25-2/h5-8,11-12,16-17,22-24H,4,9-10,13H2,1-3H3/t16-,17+,22-/m0/s1 4-[[(3R,4R,5S)-5-ethoxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol 388.19 25156703 CHEMBL574119 BXGC0036858 3,5-di-O-caffeoyl-muco-quinic acid C25H24O12 KRZBCHWVBQOTNZ-WSSGNCIPSA-N O=C(O[C@@H]1CC(O)(C[C@@H](C1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20+,23?,25? (3R,5S)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid 516.13 6475855 BXGC0036859 n.a C17H28O FQFKCVPCTWTEDI-SJORKVTESA-N C=CCCCCC[C@H]1O[C@H]1CC=CCC=CCC InChI=1S/C17H28O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4-5,7,11,13,16-17H,2-3,6,8-10,12,14-15H2,1H3/t16-,17+/m1/s1 248.21 BXGC0036860 Helenalin C15H18O4 ZVLOPMNVFLSSAA-XEPQRQSNSA-N C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1 (3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione 262.12 23205 43484 CHEMBL338474 BXGC0036861 Camelliquercetiside C C41H44O22 WJNXAFADOMWGIU-UFYQSDDJSA-N O=C(O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O InChI=1S/C41H44O22/c1-15-28(49)32(53)34(55)39(58-15)57-14-25-30(51)36(62-40-33(54)29(50)23(47)13-56-40)38(61-26(48)9-4-16-2-6-18(42)7-3-16)41(60-25)63-37-31(52)27-22(46)11-19(43)12-24(27)59-35(37)17-5-8-20(44)21(45)10-17/h2-12,15,23,25,28-30,32-34,36,38-4 [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 888.23 57400005 CHEMBL1957048 BXGC0036862 n.a C4H6BrIO2 CVMRTPHUCUFKLQ-GSVOUGTGSA-N CCOC(=O)[C@@H](I)Br InChI=1S/C4H6BrIO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3/t3-/m1/s1 291.86 BXGC0036863 Acorenone C15H26O HGEHVVBKUMPQRX-PWNZVWSESA-N C[C@H]1CC[C@@]2(CC1=O)[C@@H](C)CC[C@H]2C(C)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h10-13H,5-9H2,1-4H3/t11-,12-,13-,15+/m0/s1 (1S,4S,5R,8S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decan-9-one 222.2 6325005 BXGC0036864 Cyclovalone C22H22O5 DHKKONBXGAAFTB-OTYYAQKOSA-N COc1cc(ccc1O)/C=C/1\CCC/C(=C\c2ccc(c(c2)OC)O)/C1=O InChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3/b16-10+,17-11+ (2E,6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one 366.15 1550234 50067033 CHEMBL17205 BXGC0036865 torvoside H C45H74O18 DPXGNIHBGKCXMA-GXBWQGRMSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)O)[C@@H]4[C@]([C@H]3CC2)(C)CCC(=O)C4)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H74O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-21,23-42,46,48-56H,7-17H2,1 902.49 70697829 BXGC0036866 Gomisin J C22H28O6 PICOUNAPKDEPCA-TXEJJXNPSA-N COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c(c(c3)O)OC)C)cc(c1OC)O InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12+ 388.19 3001686 CHEMBL251864 BXGC0036867 Iridalglycoside 5b C42H70O16 MULHNQJKMHOLAZ-BMSBGNNYSA-N OC[C@H]1O[C@@H](OC(/C(=C/CCC2(C)C(CCCO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)/C(=C(/C=O)\C)/CC[C@]2(C)O)/C)C/C=C(/CCC(=O)C(O)(C)C)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H70O16/c1-23(13-15-31(46)40(4,5)53)12-14-28(56-39-37(52)35(50)33(48)30(22-45)58-39)24(2)10-8-17-41(6)27(26(25(3)20-43)16-18-42(41,7)54)11-9-19-55-38-36(51)34(49)32(47)29(21-44)57-38/h10,12,20,27-30,32-39,44-45,47-54H,8-9,11,13-19,21-22H2,1-7H3 (2E)-2-[(4S)-4-hydroxy-3-[(3E,7E)-12-hydroxy-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexy 830.47 11968624 BXGC0036868 Murrayacoumarin C C19H20O7 OXBZEUQGKLXVSR-UHFFFAOYSA-N O=C1OC(CC1C)CC(C1COc2c(O1)c1oc(=O)ccc1cc2)(O)C InChI=1S/C19H20O7/c1-10-7-12(24-18(10)21)8-19(2,22)14-9-23-13-5-3-11-4-6-15(20)26-16(11)17(13)25-14/h3-6,10,12,14,22H,7-9H2,1-2H3 2-[2-hydroxy-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 360.12 11473870 BXGC0036869 Harpagoside C24H30O11 KVRQGMOSZKPBNS-FMHLWDFHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C/c2ccccc2)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1 [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate 494.18 5281542 CHEMBL516702 BXGC0036870 2-Methoxy-5-methylphenol C8H10O2 IFNDEOYXGHGERA-UHFFFAOYSA-N COc1ccc(cc1O)C InChI=1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3 2-methoxy-5-methylphenol 138.07 14519 BXGC0036871 n.a C6H10O3 RGFKJRWDZOGFEG-ZCFIWIBFSA-N CCO[C@H]1CCC(=O)O1 InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3/t6-/m1/s1 (5R)-5-ethoxyoxolan-2-one 130.06 59947682 BXGC0036872 3',5-Di(1-oxo-4-pentenyloxy)-3,4',6,7-tetramethoxyflavone C29H30O10 VMBWQAQAEQCVGV-UHFFFAOYSA-N C=CCCC(=O)Oc1cc(ccc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC(=O)CCC=C)OC InChI=1S/C29H30O10/c1-7-9-11-22(30)37-19-15-17(13-14-18(19)33-3)26-29(36-6)25(32)24-20(38-26)16-21(34-4)27(35-5)28(24)39-23(31)12-10-8-2/h7-8,13-16H,1-2,9-12H2,3-6H3 [2-methoxy-5-(3,6,7-trimethoxy-4-oxo-5-pent-4-enoyloxychromen-2-yl)phenyl] pent-4-enoate 538.18 10886025 CHEMBL459196 BXGC0036873 Polygalatenoside B C19H28O10 PBKBHCJPMCMBCZ-GDLYOHBGSA-N OC[C@@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)CO)[C@H]([C@@H]([C@@H]1O)OCc1ccccc1)O InChI=1S/C19H28O10/c20-6-11-14(22)15(23)13(9-26-11)29-19-17(25)18(16(24)12(7-21)28-19)27-8-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15-,16+,17-,18+,19-/m0/s1 (2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol 416.17 44559130 50241785 CHEMBL462805 BXGC0036874 n.a C20H22O8 JBJCRACPVZGOEF-GOSISDBHSA-N CCCCOC(=O)[C@@H](Cc1cc(O)c(cc1C(=O)c1ccc(c(c1)O)O)O)O InChI=1S/C20H22O8/c1-2-3-6-28-20(27)18(25)9-12-8-16(23)17(24)10-13(12)19(26)11-4-5-14(21)15(22)7-11/h4-5,7-8,10,18,21-25H,2-3,6,9H2,1H3/t18-/m1/s1 390.13 BXGC0036875 Hederagenin-3-O-Beta-D-Glucopyranosyl-(1->3)-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside C47H76O17 AMXYFWUYMQOLRN-BHGPNLNISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-22-30(51)36(63-38-34(55)33(54)32(53)26(19-48)61-38)35(56)39(60-22)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1, 912.51 11506184 CHEMBL501682 BXGC0036876 Lindelofine C15H27NO4 BWQSLRZZOVFVHJ-COMQUAJESA-N CC([C@@](C(=O)OC[C@@H]1CCN2[C@@H]1CCC2)([C@H](O)C)O)C InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13-,15+/m1/s1 [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 285.19 164622 BXGC0036877 n.a C27H30O15 SOVOSNMYOLGARG-ILCZTFAUSA-N O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(39-9)38-8-15-18(31)21(34)24(37)27(42-15)40-12-6-13(29)16-14(7-12)41-25(22(35)19(16)32)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-21,23-24,26-31,33-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,23+,24+,26+,27+/m0/s1 594.16 BXGC0036878 1-(2,6-Dihydroxyphenyl)Butan-1-One C10H12O3 GMFURTWBEPILKH-UHFFFAOYSA-N CCCC(=O)c1c(O)cccc1O InChI=1S/C10H12O3/c1-2-4-7(11)10-8(12)5-3-6-9(10)13/h3,5-6,12-13H,2,4H2,1H3 1-(2,6-dihydroxyphenyl)butan-1-one 180.08 4090226 CHEMBL3274339 BXGC0036879 n.a C63H68O21 FVLYVIMHFSYGDR-QFWWUXMPSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(OC)c2C[C@H](OC(=O)C)[C@H](Oc2c(c1OC)[C@H]1c2ccc(cc2O[C@@H]([C@H]1OC(=O)C)c1cc(OC)c(c(c1)OC)OC)OC)c1ccc(c(c1)OC)OC)OC(=O)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C63H68O21/c1-30(64)79-49-29-40-57(75-12)52(50-38-19-17-36(67-4)27-42(38)82-55(62(50)80-31(2)65)34-23-45(71-8)59(76-13)46(24-34)72-9)61(78-15)53(58(40)84-54(49)33-16-21-41(69-6)44(22-33)70-7)51-39-20-18-37(68-5)28-43(39)83-56(63(51)81-32(3)66)35-2 1160.43 BXGC0036880 RA-I C40H48N6O10 JZVJCTVXALSTOA-XMPIZRASSA-N OC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2Cc3ccc(c(c3)Oc3ccc(C[C@@H](C(=O)N2C)N(C(=O)[C@@H](N=C([C@@H](N(C1=O)C)Cc1ccc(cc1)OC)O)C)C)cc3)O InChI=1S/C40H48N6O10/c1-22-35(49)43-29(21-47)39(53)44(3)30(17-24-7-12-27(55-6)13-8-24)37(51)42-23(2)38(52)46(5)32-18-25-9-14-28(15-10-25)56-34-20-26(11-16-33(34)48)19-31(36(50)41-22)45(4)40(32)54/h7-16,20,22-23,29-32,47-48H,17-19,21H2,1-6H3,(H,41,50)(H,42 772.34 14390137 CHEMBL1288988 BXGC0036881 n.a C41H66O12 KEOITPILCOILGM-GPXZRREZSA-N OC[C@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23+,24-,25+,26+,2 750.46 BXGC0036882 kaurane C20H34 IVZWRQBQDVHDNG-XWIHJEQYSA-N C[C@@H]1C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1 274.27 9548699 BXGC0036883 n.a C45H38O18 MOJZMWJRUKIQGL-FWCKPOPSSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H, 866.21 BXGC0036884 1,3-Dihydroxy-4,5-dimethoxyxanthone C15H12O6 OKHSSWSJVGEHDK-UHFFFAOYSA-N COc1cccc2c1oc1c(OC)c(O)cc(c1c2=O)O InChI=1S/C15H12O6/c1-19-10-5-3-4-7-12(18)11-8(16)6-9(17)14(20-2)15(11)21-13(7)10/h3-6,16-17H,1-2H3 1,3-dihydroxy-4,5-dimethoxyxanthen-9-one 288.06 5316765 BXGC0036885 n.a C30H48O3 MIJYXULNPSFWEK-ICZVBWPOSA-N O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22-,23-,27-,28-,29-,30+/m1/s1 (4aS,6aR,6aS,6bR,8aS,10R,12aS,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.36 BXGC0036886 n.a C25H38O7 GFAQUYIQNBAVAL-ZLXIREJGSA-N OC/C/1=C/C[C@](C)(CC[C@@H](C(O)(C)C)O)/C=C/[C@H]([C@](/C=C/C1=O)(C)O)OC(=O)C=C(C)C InChI=1S/C25H38O7/c1-17(2)15-22(29)32-21-10-13-24(5,12-9-20(28)23(3,4)30)11-7-18(16-26)19(27)8-14-25(21,6)31/h7-8,10,13-15,20-21,26,28,30-31H,9,11-12,16H2,1-6H3/b13-10+,14-8+,18-7-/t20-,21+,24+,25+/m0/s1 450.26 BXGC0036887 3,4,5-Trimethoxyphenyl-Beta-D-Glucopyranoside C15H22O9 NBLLRWANAFOKON-ZHZXCYKASA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol 346.13 636454 CHEMBL469618 BXGC0036888 PMGVHTALTIBNIE-GLOQPHDASA- C54H38O37 PMGVHTALTIBNIE-GLOQPHDASA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1[C@]6(C(=O)O[C@H]24)CC(=O)[C@]([C@@]1(O5)O)(O[C@@]16C(=O)O[C@H]2[C@]1(O)OC[C@@H]2O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C54H38O37/c55-15-1-10(2-16(56)27(15)62)43(72)89-47-39-38-36(87-48(76)50-7-23(61)52(78,91-51(50)49(77)88-41-20(60)8-82-54(41,51)80)53(79)40(50)26-12(45(74)86-39)4-19(59)30(65)37(26)90-53)22(84-47)9-81-44(73)11-3-17(57)28(63)32(67)24(11)25-13(46(75 1278.11 21668994 BXGC0036889 Heliettin C19H20O4 KSNPKTGFQPLZJN-UHFFFAOYSA-N C=CC(c1cc2cc3cc(oc3cc2oc1=O)C(O)(C)C)(C)C InChI=1S/C19H20O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-10,21H,1H2,2-5H3 2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one 312.14 446619 BXGC0036890 3-ethoxy-4-methoxybenzoic acid C10H12O4 DMSAIFTWQMXOBE-UHFFFAOYSA-N CCOc1cc(ccc1OC)C(=O)O InChI=1S/C10H12O4/c1-3-14-9-6-7(10(11)12)4-5-8(9)13-2/h4-6H,3H2,1-2H3,(H,11,12) 3-ethoxy-4-methoxybenzoic acid 196.07 2822957 BXGC0036891 Morusyunnansins E C21H24O5 ZWYKFLRPPQSGJI-BBYTVTEQSA-N OC/C(=C/Cc1c(OC)ccc2c1O[C@@H](CC2)c1ccc(cc1O)O)/C InChI=1S/C21H24O5/c1-13(12-22)3-7-17-19(25-2)9-4-14-5-10-20(26-21(14)17)16-8-6-15(23)11-18(16)24/h3-4,6,8-9,11,20,22-24H,5,7,10,12H2,1-2H3/b13-3+/t20-/m0/s1 4-[(2S)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol 356.16 57333039 50364137 CHEMBL1951403 BXGC0036892 alismol C15H24O BUPJOLXWQXEJSQ-KKUMJFAQSA-N C=C1CCC(=C[C@H]2[C@H]1CC[C@]2(C)O)C(C)C InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15-/m0/s1 (1S,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol 220.18 86577299 BXGC0036893 reynoutrin C20H18O11 PZZRDJXEMZMZFD-BWYUNELBSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 434.08 5320861 CHEMBL488198 BXGC0036894 Multifidoside A C14H18O2 SJNCSXMTBXDZQA-VIFPVBQESA-N OCCc1c(C)cc2c(c1C)C(=O)[C@H](C2)C InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m0/s1 (2S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one 218.13 12314748 BXGC0036895 n.a C15H20O4 AUCKIOFOCJENEP-NVWZYQMFSA-N C/C=C(\C(=O)OC[C@](c1ccc(cc1O)C)(O)C)/C InChI=1S/C15H20O4/c1-5-11(3)14(17)19-9-15(4,18)12-7-6-10(2)8-13(12)16/h5-8,16,18H,9H2,1-4H3/b11-5-/t15-/m1/s1 264.14 BXGC0036896 Ginsenoyne F C19H24O3 WGUFHMCIXUZUAL-JLMCIHFGSA-N CC(=O)OC(C#CC#CC[C@H]1O[C@H]1CCCCCC=C)C=C InChI=1S/C19H24O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4-5,17-19H,1-2,6-8,11,14-15H2,3H3/t17?,18-,19+/m0/s1 8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-yl acetate 300.17 101618812 BXGC0036897 Deoxypicropodophyllin C22H22O7 TUGXVGMIXLPLHW-QDEDPJFRSA-N COc1cc(OC)c(cc1[C@H]1[C@@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2)OC InChI=1S/C22H22O7/c1-24-15-8-17(26-3)16(25-2)7-14(15)21-13-6-19-18(28-10-29-19)5-11(13)4-12-9-27-22(23)20(12)21/h5-8,12,20-21H,4,9-10H2,1-3H3/t12-,20+,21-/m0/s1 (5S,5aS,8aR)-5-(2,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 398.14 56841131 BXGC0036898 7(14)-Isodaucen-10-one C15H24O JBOONPKUPONSIB-KCQAQPDRSA-N C=C1CCC(=O)[C@]2([C@@H](C1)[C@@H](CC2)C(C)C)C InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(12)9-11(3)5-6-14(15)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13-,15+/m0/s1 (1S,3aR,8aS)-3a-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-hexahydro-1H-azulen-4-one 220.18 42608172 BXGC0036899 (+)-6-Epi-9-epipinidinol C9H19NO DVJHWTLBEYCZJZ-VGMNWLOBSA-N C[C@@H](C[C@@H]1CCC[C@H](N1)C)O InChI=1S/C9H19NO/c1-7-4-3-5-9(10-7)6-8(2)11/h7-11H,3-6H2,1-2H3/t7-,8+,9+/m1/s1 (2S)-1-[(2S,6R)-6-methylpiperidin-2-yl]propan-2-ol 157.15 10866594 BXGC0036900 n.a C29H40O9 OWPWFVVPBYFKBG-OXPIJEPNSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1 532.27 BXGC0036901 Rehmannioside A C21H32O15 DTNSOISBYQKHCS-XTOBSYSVSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@@H]4[C@H]3[C@@]3(CO)O[C@H]3[C@H]4O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H32O15/c22-3-7-11(25)13(27)15(29)19(33-7)32-4-8-12(26)14(28)16(30)20(34-8)35-18-9-6(1-2-31-18)10(24)17-21(9,5-23)36-17/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17+,18+,19+,20+,21-/m1/s1 (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 524.17 6325881 CHEMBL3810015 BXGC0036902 Salonitenolide C15H20O4 BLDTUWFMPJJRPR-SOTOPDJXSA-N OC/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)O InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7+/t12-,13+,14+/m0/s1 (3aR,4S,6E,10E,11aR)-4-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 264.14 10333019 BXGC0036903 gambogellic acid C38H44O8 NVYMXCXFPJLTOZ-UPZUBUKMSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1OC1(C)CCC(C2C1)C(=C)C)O)C InChI=1S/C38H44O8/c1-18(2)9-10-23-31-27(24-17-36(8,44-31)13-12-22(24)19(3)4)30(40)28-29(39)25-15-21-16-26-35(6,7)46-37(33(21)41,14-11-20(5)34(42)43)38(25,26)45-32(23)28/h9,11,15,21-22,24,26,40H,3,10,12-14,16-17H2,1-2,4-8H3,(H,42,43)/b20-11-/t21-,22?,24?,2 628.3 10651612 BXGC0036904 Ardisinol II C19H30O2 ILUMNMFPGSFYMK-WAYWQWQTSA-N CCCC/C=C\CCCCCCCc1cc(O)cc(c1)O InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h5-6,14-16,20-21H,2-4,7-13H2,1H3/b6-5- 5-[(Z)-tridec-8-enyl]benzene-1,3-diol 290.22 6454482 BXGC0036905 2-Methylpentan-1-Ol C6H14O PFNHSEQQEPMLNI-UHFFFAOYSA-N CCCC(CO)C InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3 2-methylpentan-1-ol 102.1 7745 CHEMBL1569610 BXGC0036906 n.a C31H54O25 DXPOSCCEFMILRG-AAPYWPIYSA-N COC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C31H54O25/c1-7-23(14(37)18(41)27(46)48-7)53-31-22(45)17(40)26(11(52-31)6-47-2)56-30-21(44)16(39)25(10(5-34)51-30)55-29-20(43)15(38)24(9(4-33)50-29)54-28-19(42)13(36)12(35)8(3-32)49-28/h7-46H,3-6H2,1-2H3/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,1 826.3 BXGC0036907 Isodehydrocostus Lactone C15H18O2 HOKNRQOXIXGZDY-XUXIUFHCSA-N CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3/t11-,12-,13-,14-/m0/s1 (3aS,6aR,9aR,9bS)-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one 230.13 10933292 CHEMBL451971 BXGC0036908 n.a C17H20O9 JVFPFJLVWUZQBU-VVBKNLFISA-N C=C[C@H]1[C@H](O[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)C=C2C1=CCO/C/2=C\O InChI=1S/C17H20O9/c1-2-7-8-3-4-24-11(6-18)9(8)5-10(19)15(7)25-17-14(22)12(20)13(21)16(23)26-17/h2-3,5-7,12-18,20-23H,1,4H2/b11-6-/t7-,12-,13-,14+,15+,16-,17+/m1/s1 368.11 BXGC0036909 n.a C15H22O9 RPLYFIDPUPZXQC-KRWIWSHESA-N OCC1=CO[C@H]([C@H]2[C@@H]1[C@H](O)C=C2)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c16-3-6-5-22-14(7-1-2-8(18)10(6)7)24-15-13(21)12(20)11(19)9(4-17)23-15/h1-2,5,7-21H,3-4H2/t7-,8-,9+,10-,11+,12-,13+,14+,15-/m1/s1 346.13 BXGC0036910 n.a C20H28O2 IPEHJNRNYPOFII-ICSRJNTNSA-N O=C1C[C@H]2C(C)(C)CCC[C@]2(c2c1cc(C(C)C)c(c2)O)C InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20-/m0/s1 300.21 BXGC0036911 kaempferol 3-O-alpha-L-arabinopyranosyl-7-O-alpha-L-rhamnopyranoside C26H28O14 DQBVFTJNUYZVQL-CLFUFSEMSA-N Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)38-12-6-13(28)16-15(7-12)39-23(10-2-4-11(27)5-3-10)24(19(16)32)40-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3/t9-,14-,17-,18-,20+,21+,22+,25-,26-/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 564.15 57401109 50359310 CHEMBL1929026 BXGC0036912 Lathyrol C20H30O4 SDBITTRHSROXCY-ORCCYPRRSA-N C=C1CC[C@H]2[C@H](C2(C)C)/C=C(\C(=O)[C@@]2([C@@H]([C@@H]1O)[C@@H](O)[C@H](C2)C)O)/C InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8-/t12-,13-,14+,15-,16+,17-,20+/m0/s1 334.21 102004529 BXGC0036913 6-hydroxymethyleugenin C12H12O5 NDYIQSCPWYVZEJ-UHFFFAOYSA-N COc1cc2oc(C)cc(=O)c2c(c1CO)O InChI=1S/C12H12O5/c1-6-3-8(14)11-10(17-6)4-9(16-2)7(5-13)12(11)15/h3-4,13,15H,5H2,1-2H3 5-hydroxy-6-(hydroxymethyl)-7-methoxy-2-methylchromen-4-one 236.07 12084957 CHEMBL464246 BXGC0036914 beta-Lapachone C15H16O3 FGGFBHJNRSCDBK-UHFFFAOYSA-N O=C1C2CCC(OC2c2c(C1=O)cccc2)(C)C InChI=1S/C15H16O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6,11,14H,7-8H2,1-2H3 2,2-dimethyl-3,4,4a,10b-tetrahydrobenzo[h]chromene-5,6-dione 244.11 497540 BXGC0036915 Eupatolin C23H24O12 NVZCGVLCUJLTSA-BOCAMIPNSA-N COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8-,15-,18+,19+,23-/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 492.13 5317290 BXGC0036916 Aescin C54H84O23 MLLNRQWNTKNRGQ-JXJCUFHPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@@H](O[C@@H]2C(=O)O)O[C@H]2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2(C3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C54H84O23/c1-10-23(2)45(69)77-42-43(71-24(3)58)54(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76-48)44(67)68)74-47-37(65)35(63)34(62)28(1 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S, 1100.54 46905212 CHEMBL1159567 BXGC0036917 n.a C13H20O2 MGXXOIZXJCPUJG-OPQQBVKSSA-N C[C@@H]([C@H]1C=C2[C@@](O1)(C)C=CCC2(C)C)O InChI=1S/C13H20O2/c1-9(14)10-8-11-12(2,3)6-5-7-13(11,4)15-10/h5,7-10,14H,6H2,1-4H3/t9-,10+,13+/m0/s1 208.15 BXGC0036918 5-Hydroxy-2-(4-Hydroxy-3,5-Dimethoxyphenyl)-6,7-Dimethoxychromen-4-One C19H18O8 XEHLDSAKZSXOFK-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1cc(OC)c(c(c1)OC)O InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)17(13)21)11-7-10(20)16-12(27-11)8-15(25-3)19(26-4)18(16)22/h5-8,21-22H,1-4H3 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one 374.1 16681753 CHEMBL1524286 BXGC0036919 2-Caraneol C10H18O RPPLFPVIBFQGJC-FUZJYRNYSA-N CC1CC[C@@H]2[C@H]([C@@H]1O)C2(C)C InChI=1S/C10H18O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3/t6?,7-,8-,9-/m1/s1 (1R,5R,6S)-4,7,7-trimethylbicyclo[4.1.0]heptan-5-ol 154.14 11286583 BXGC0036920 Licochalcone C C21H22O4 WBDNTJSRHDSPSR-KPKJPENVSA-N COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1CC=C(C)C)O InChI=1S/C21H22O4/c1-14(2)4-11-18-20(24)13-8-16(21(18)25-3)7-12-19(23)15-5-9-17(22)10-6-15/h4-10,12-13,22,24H,11H2,1-3H3/b12-7+ (E)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one 338.15 9840805 50301046 CHEMBL141207 BXGC0036921 butyl allophanate C6H12N2O3 RNXRXBFLIGLDTC-UHFFFAOYSA-N CCCCOC(=NC(=N)O)O InChI=1S/C6H12N2O3/c1-2-3-4-11-6(10)8-5(7)9/h2-4H2,1H3,(H3,7,8,9,10) butyl N-carbamoylcarbamate 160.08 5315565 BXGC0036922 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Hepta-4,6-Dien-3-One C21H22O5 QWMYYGNLMQEGNV-GGWOSOGESA-N COc1cc(CCC(=O)/C=C/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C21H22O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h3-6,8-9,11-14,23-24H,7,10H2,1-2H3/b5-3+,6-4+ (4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one 354.15 46881044 CHEMBL1088446 BXGC0036923 n.a C46H72O17 YTXBZOXUBSFCCT-WEDWXVFOSA-N O=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)CC[C@@H]2[C@]1(O)C[C@@H](OC1=O)C=C(C)C)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C46H72O17/c1-21(2)16-23-17-46(56,41(55)60-23)25-10-13-43(6)24(25)8-9-29-44(43,7)14-11-28-42(4,5)30(12-15-45(28,29)20-47)61-40-37(63-39-35(54)33(52)31(50)22(3)59-39)36(27(49)19-58-40)62-38-34(53)32(51)26(48)18-57-38/h16,20,22-40,48-54,56H,8-15,17- 896.48 BXGC0036924 (.+/-.)-Karachine C26H27NO5 CFSSZVBJSHOACV-UHFFFAOYSA-N COc1ccc2c(c1OC)C1CC3(C2C2(N1CCc1c2cc2OCOc2c1)CC(=O)C3)C InChI=1S/C26H27NO5/c1-25-10-15(28)11-26-17-9-21-20(31-13-32-21)8-14(17)6-7-27(26)18(12-25)22-16(24(25)26)4-5-19(29-2)23(22)30-3/h4-5,8-9,18,24H,6-7,10-13H2,1-3H3 433.19 630739 BXGC0036925 Butyl 2-methylbutyrate C9H18O2 OTKQNSSMCDLVQV-MRVPVSSYSA-N CCCCOC(=O)[C@@H](CC)C InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1 butyl (2R)-2-methylbutanoate 158.13 6997354 BXGC0036926 n.a C32H54O2 YFBMUIMQJYESPZ-PSGSVJHXSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)C)C InChI=1S/C32H54O2/c1-9-24(21(2)3)11-10-22(4)27-15-18-32(8)29-13-12-25-20-26(34-23(5)33)14-17-30(25,6)28(29)16-19-31(27,32)7/h16,21-22,24-27,29H,9-15,17-20H2,1-8H3/t22-,24-,25+,26-,27-,29-,30+,31-,32+/m1/s1 470.41 BXGC0036927 (R)-3-(4-Hydroxybenzyl)-7-Methoxychroman-6-Ol C17H18O4 FLRPAVYKQSVYEK-GFCCVEGCSA-N COc1cc2OC[C@@H](Cc2cc1O)Cc1ccc(cc1)O InChI=1S/C17H18O4/c1-20-17-9-16-13(8-15(17)19)7-12(10-21-16)6-11-2-4-14(18)5-3-11/h2-5,8-9,12,18-19H,6-7,10H2,1H3/t12-/m1/s1 (3R)-3-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-chromen-6-ol 286.12 46883147 CHEMBL1079194 BXGC0036928 anabaenopeptin H C46H70N10O10 FUQPCSMHHDRTPK-KUIUNYDASA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CCCCN=C([C@@H](N=C([C@@H](N(C(=O)[C@@H](N=C1O)CCc1ccc(cc1)O)C)CCc1ccc(cc1)O)O)[C@H](CC)C)O)N=C(N[C@H](C(=O)O)CCCNC(=N)N)O)C InChI=1S/C46H70N10O10/c1-6-27(3)37-41(61)49-25-9-8-11-33(52-46(66)53-35(44(64)65)12-10-26-50-45(47)48)39(59)54-38(28(4)7-2)42(62)51-34(23-17-29-13-19-31(57)20-14-29)43(63)56(5)36(40(60)55-37)24-18-30-15-21-32(58)22-16-30/h13-16,19-22,27-28,33-38,57-58H,6- (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid 922.53 21575383 CHEMBL502149 BXGC0036929 n.a C15H20Br2O2 TYJMRPRTZBFOAI-JZWDIKSXSA-N C#C/C=C/C[C@@H]1O[C@@H]1C[C@@H]([C@H]1C[C@@H]([C@H](O1)CC)Br)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-15(19-13)9-11(17)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13-,14+,15+/m0/s1 389.98 BXGC0036930 n.a C12H12O5 AXLQMGBJLXYPHW-UHFFFAOYSA-N COc1c(OC)c(=O)oc2c1c(C)cc(c2)O InChI=1S/C12H12O5/c1-6-4-7(13)5-8-9(6)10(15-2)11(16-3)12(14)17-8/h4-5,13H,1-3H3 236.07 BXGC0036931 n.a C12H14O5 YUQSZTOOHLGKGG-NSHDSACASA-N OC[C@@H](COC(=O)C=Cc1ccc(cc1)O)O InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/t11-/m0/s1 238.08 BXGC0036932 MOLUCCENSIN R C31H40O10 PNKTURYHNRSHPZ-FXQVLEQSSA-N COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O)O InChI=1S/C31H40O10/c1-15(2)24(34)41-27-28(3,4)22(21(33)25(35)38-7)30(6)18-8-10-29(5)19(17(18)13-31(27,37)26(30)36)12-20(32)40-23(29)16-9-11-39-14-16/h9,11,14-15,18,21-23,27,33,37H,8,10,12-13H2,1-7H3/t18-,21+,22-,23-,27-,29+,30+,31-/m0/s1 572.26 60200530 CHEMBL2272735 BXGC0036933 n.a C25H30O14 YHZBVXGYEGLXCQ-DRCWLHLNSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O14/c1-25(35)16(28)7-11-12(22(33)34)8-37-23(18(11)25)39-24-21(32)20(31)19(30)15(38-24)9-36-17(29)5-3-10-2-4-13(26)14(27)6-10/h2-6,8,11,15-16,18-21,23-24,26-28,30-32,35H,7,9H2,1H3,(H,33,34)/b5-3+/t11-,15-,16+,18-,19-,20+,21-,23+,24+,25+/m1/s 554.16 BXGC0036934 Gardoside methyl ester C17H24O10 AFFNBNJOIDYUQN-QUQWIGIVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5,7,9-14,16-22H,1,3-4H2,2H3/t7-,9+,10-,11-,12-,13+,14-,16+,17+/m1/s1 methyl (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 388.14 51692952 BXGC0036935 n.a C29H50O KZJWDPNRJALLNS-MTSLVBBRSA-N CC[C@@H](C(C)C)CC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23-,24-,25+,26-,27-,28-,29-/m1/s1 414.39 BXGC0036936 2,3,10-Trimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinolin-9-Ol C20H23NO4 DKBYSDUFSXFXMP-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(O)c(cc1)OC InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3 2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol 341.16 453215 50424076 CHEMBL2314745 BXGC0036937 Gnf-Pf-2961 C15H10O4 FVUZCFUZMSCPCK-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)ccc1c2ccc(c1)O InChI=1S/C15H10O4/c1-19-13-7-12(17)14-10-5-3-9(16)6-8(10)2-4-11(14)15(13)18/h2-7,16H,1H3 7-hydroxy-2-methoxyphenanthrene-1,4-dione 254.06 637413 CHEMBL582103 BXGC0036938 Prednisolone, acetate C24H31FO6 KYVZRGYRHWSJFB-OOACPSMNSA-N CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C)F InChI=1S/C24H31FO6/c1-13-9-18-16-6-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(18,25)21(3)7-5-15(27)10-17(13)21/h5,7,10,13,16,18-19,28,30H,6,8-9,11-12H2,1-4H3/t13-,16-,18-,19-,21-,22-,23-,24-/m0/s1 [2-[(6S,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate 434.21 247935 CHEMBL1990679 BXGC0036939 n.a C30H48O6 BMPKVVLYKVNDQD-HRPGUAMVSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@]1(O)[C@@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21+,22+,23+,25-,26-,27-,28+,29+,30-/m1/s1 504.35 BXGC0036940 n.a C15H22O3 RZNATETXOLMHBQ-JDRMZHCHSA-N CC1=C2C[C@H]3[C@H](C)CC[C@H]([C@@]3(C[C@@H]2OC1=O)C)O InChI=1S/C15H22O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h8,11-13,16H,4-7H2,1-3H3/t8-,11+,12+,13-,15-/m1/s1 250.16 BXGC0036941 schizandrer A C30H32O9 UFCGDBKFOKKVAC-HYSLPFRTSA-N COc1cc2c(c(c1OC)OC)c1c(cc3c(c1OC)OCO3)C[C@@H]([C@@]([C@@H]2OC(=O)c1ccccc1)(C)O)C InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28+,30+/m0/s1 536.2 163338 BXGC0036942 Heptyl ethyl carbinol C10H22O ICEQLCZWZXUUIJ-JTQLQIEISA-N CCCCCCC[C@H](CC)O InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3/t10-/m0/s1 (3S)-decan-3-ol 158.17 10654501 BXGC0036943 n.a C38H42O9 AFRGWGGHJYMSDU-HQYMUBRJSA-N CC(=O)O[C@H]1C(=C)[C@@H](OC(=O)c2ccccc2)C[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C InChI=1S/C38H42O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-18,22,28-33H,3,19-20H2,1-2,4-7H3/b21-18+/t22-,28+,29-,30-,31+,32-,33-,38+/m0/s1 642.28 45270942 CHEMBL539959 BXGC0036944 protopanaxadiol C30H52O3 PYXFVCFISTUSOO-OIORDRSNSA-N CC(=CCC[C@]([C@H]1CC[C@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22?,23+,24-,25-,27-,28+,29-,30+/m0/s1 (3S,8R,9R,10R,12R,13R,14S,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 460.39 3080644 BXGC0036945 1-Methyl-1-[(2R,5S)-5-methyl-5-vinyltetrahydrofuran-2-yl]ethyl beta-D-glucopyranoside C16H28O7 ULDXKOJTIZCIHV-FQSQWYRASA-N OC[C@H]1O[C@@H](OC([C@H]2CC[C@@](O2)(C)C=C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O7/c1-5-16(4)7-6-10(22-16)15(2,3)23-14-13(20)12(19)11(18)9(8-17)21-14/h5,9-14,17-20H,1,6-8H2,2-4H3/t9-,10-,11-,12+,13-,14+,16-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 332.18 101093955 BXGC0036946 puerariafuran C16H12O5 WDOIEKGCNWFDSA-UHFFFAOYSA-N COc1cc(O)ccc1c1oc2c(c1C=O)ccc(c2)O InChI=1S/C16H12O5/c1-20-14-6-9(18)3-5-12(14)16-13(8-17)11-4-2-10(19)7-15(11)21-16/h2-8,18-19H,1H3 6-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-1-benzofuran-3-carbaldehyde 284.07 16088230 BXGC0036947 n.a C15H21BrO2 BQERDPIYHVBRCF-YNEHKIRRSA-N CC(=C)[C@@H]1OCO[C@H]2C(=C)[C@H](C1)C(C)(C)C(=C2)Br InChI=1S/C15H21BrO2/c1-9(2)12-6-11-10(3)13(18-8-17-12)7-14(16)15(11,4)5/h7,11-13H,1,3,6,8H2,2,4-5H3/t11-,12+,13+/m0/s1 312.07 BXGC0036948 dehydrolirinidine C18H17NO2 MHVZRDIFMMTICK-UHFFFAOYSA-N COc1cc2CCN(c3c2c(c1O)c1ccccc1c3)C InChI=1S/C18H17NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,9-10,20H,7-8H2,1-2H3 279.13 10423732 CHEMBL464773 BXGC0036949 hypopurin C C20H22O5 RRIAXHHOQKFFCN-VRHQPAJFSA-N O=C1OC2O[C@@]3([C@@H]([C@]42[C@H]([C@]1(C)CCC4)C=C3)CC(=O)c1cocc1)C InChI=1S/C20H22O5/c1-18-6-3-7-20-14(18)4-8-19(2,25-17(20)24-16(18)22)15(20)10-13(21)12-5-9-23-11-12/h4-5,8-9,11,14-15,17H,3,6-7,10H2,1-2H3/t14-,15-,17?,18-,19-,20+/m0/s1 342.15 11221552 CHEMBL484232 BXGC0036950 n.a C27H26O7 YVGXQJWKQSCZIE-FNZWTVRRSA-N COC(=O)[C@H]1c2cc3c(cc2OC[C@H]1c1ccc(c(c1)OC)O)CCc1c3c(OC)cc(c1)O InChI=1S/C27H26O7/c1-31-23-10-15(6-7-21(23)29)20-13-34-22-9-14-4-5-16-8-17(28)11-24(32-2)25(16)18(14)12-19(22)26(20)27(30)33-3/h6-12,20,26,28-29H,4-5,13H2,1-3H3/t20-,26-/m0/s1 462.17 BXGC0036951 2,7,10-Trimethyldodecane C15H32 JCJGCZBSINPZAJ-UHFFFAOYSA-N CCC(CCC(CCCCC(C)C)C)C InChI=1S/C15H32/c1-6-14(4)11-12-15(5)10-8-7-9-13(2)3/h13-15H,6-12H2,1-5H3 2,7,10-trimethyldodecane 212.25 93447 BXGC0036952 n.a C20H30O3 GDAJTKZIGQRGOD-HOJAQTOUSA-N CC(c1cccc(c1)CC[C@H]1[C@@](C)(O)CCC[C@]1(C)C(=O)O)C InChI=1S/C20H30O3/c1-14(2)16-8-5-7-15(13-16)9-10-17-19(3,18(21)22)11-6-12-20(17,4)23/h5,7-8,13-14,17,23H,6,9-12H2,1-4H3,(H,21,22)/t17-,19+,20+/m1/s1 318.22 BXGC0036953 n.a C33H34N2O10 RANXPERGLCULGS-FXCIUYFGSA-N COc1cc(cc(c1OC)OC)[C@@H]1[C@H]([C@@H]([C@H]1C(=O)N1CCC=CC1=O)c1cc(OC)c2c(c1)OCO2)C(=O)N1CCC=CC1=O InChI=1S/C33H34N2O10/c1-40-20-13-18(14-21(41-2)30(20)43-4)26-28(32(38)34-11-7-5-9-24(34)36)27(29(26)33(39)35-12-8-6-10-25(35)37)19-15-22(42-3)31-23(16-19)44-17-45-31/h5-6,9-10,13-16,26-29H,7-8,11-12,17H2,1-4H3/t26-,27+,28-,29+ 618.22 BXGC0036954 Arillatose B C22H30O14 XMBZZLUIFFOAHR-YQTDNFGYSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)25)3-5-15(26)33-8-14-16(27)18(29)19(30)21(34-14)36-22(9-24)20(31)17(28)13(7-23)35-22/h2-6,13-14,16-21,23-25,27-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 518.16 6325724 BXGC0036955 Gynosaponin IV C54H92O21 ICXYYVWLKDQWIN-CJASXBHFSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C54H92O21/c1-23(2)12-11-16-54(10,75-49-45(74-47-42(66)39(63)35(59)25(4)69-47)44(37(61)29(22-56)71-49)73-46-41(65)38(62)34(58)24(3)68-46)26-13-18-53(9)33(26)27(57)20-31-51(7)17-15-32(50(5,6)30(51)14-19-52(31,53)8)72-48-43(67)40(64)36(60)28(21-55)7 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro- 1076.61 102165750 BXGC0036956 Cycloeicosane C20H40 ZBLGFUHEYYJSSE-UHFFFAOYSA-N C1CCCCCCCCCCCCCCCCCCC1 InChI=1S/C20H40/c1-2-4-6-8-10-12-14-16-18-20-19-17-15-13-11-9-7-5-3-1/h1-20H2 cycloicosane 280.31 520444 BXGC0036957 Gleinene C16H18O4 FFNZQIVNQOWUPG-AATRIKPKSA-N COc1cc(OC)c2c(c1/C=C/C(C)C)oc(=O)cc2 InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-10H,1-4H3/b6-5+ 274.12 15609901 CHEMBL3426664 BXGC0036958 2alpha,3beta-Dihydroxyurs-12,19-dien-23,28-oic acid C30H44O6 YCDVYLFMVOQPOQ-SOOBWSNPSA-N OC(=O)[C@@H]1CC(=C(C2C1CCC1(C2=CCC2[C@@]1(C)CCC1[C@]2(C)CC([C@@H]([C@@]1(C)C(=O)O)O)O)C)C)C InChI=1S/C30H44O6/c1-15-13-18(25(33)34)17-9-11-28(4)19(23(17)16(15)2)7-8-21-27(3)14-20(31)24(32)30(6,26(35)36)22(27)10-12-29(21,28)5/h7,17-18,20-24,31-32H,8-14H2,1-6H3,(H,33,34)(H,35,36)/t17?,18-,20?,21?,22?,23?,24+,27-,28?,29-,30+/m1/s1 (3R,4S,6aR,9R,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,8a,9,10,12a,14,14a-tetradecahydropicene-4,9-dicarboxylic acid 500.31 5316840 BXGC0036959 Erythrinin C C20H18O6 NNBVKGDFOQADTG-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C1)C(O)(C)C InChI=1S/C20H18O6/c1-20(2,24)16-7-12-14(26-16)8-15-17(18(12)22)19(23)13(9-25-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-22,24H,7H2,1-2H3 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one 354.11 44257283 BXGC0036960 Dihydropinosylvin methyl ether C15H16O2 HPEFWCAKFRCLBD-UHFFFAOYSA-N COc1cc(CCc2ccccc2)cc(c1)O InChI=1S/C15H16O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-6,9-11,16H,7-8H2,1H3 3-methoxy-5-(2-phenylethyl)phenol 228.12 636980 CHEMBL389172 BXGC0036961 3,17-Dihydroxyandrostan-6-one C19H30O3 PBLALJOWRGPTAX-CWBKUMBBSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H30O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-15,17,20,22H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,17-,18+,19-/m0/s1 (3S,5S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 306.22 11551286 BXGC0036962 n.a C32H54O2 QSIMBUYUBYRBSU-QIIBXGQTSA-N CC(=O)OC[C@H]([C@H]1CC[C@]2([C@@H]1CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C InChI=1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21-,23-,24-,25+,26+,27-,29+,30+,31-,32-/m1/s1 470.41 BXGC0036963 pinoresinol diglucoside C32H42O16 ZJSJQWDXAYNLNS-FUPWJLLWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31 (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 682.25 174003 CHEMBL450911 BXGC0036964 Ilekudinoside J C42H66O15 GGHRDGJZGQVBOX-YWJNXZIKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)C3=C4[C@@]5(CC[C@@]23C)CC[C@@]([C@@]4(C)O)(OC5=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H66O15/c1-36(2)22-8-11-38(4)23(16-19(45)25-32-41(7,52)40(6)13-15-42(32,35(51)57-40)14-12-39(25,38)5)37(22,3)10-9-24(36)55-34-31(29(49)27(47)21(18-44)54-34)56-33-30(50)28(48)26(46)20(17-43)53-33/h19-24,26-31,33-34,43-50,52H,8-18H2,1-7H3/t19-,20 810.44 21635830 CHEMBL487086 BXGC0036965 marmesinin C20H24O9 HXCGUCZXPFBNRD-NEDVQNLSSA-N OC[C@H]1O[C@@H](OC([C@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14+,16-,17+,18-,19+/m1/s1 (2S)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one 408.14 216283 BXGC0036966 n.a C21H38O9 VGXNFZRPOVNSBV-FPOJDZHTSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@@H]2[C@@](C)(O)CC[C@@H]3O)C)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21+/m1/s1 434.25 BXGC0036967 n.a C20H30O3 JZXWITIZXDCGSC-XYYNDNLRSA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)C=C1)C InChI=1S/C20H30O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h7-8,13-15,21,23H,4-6,9-12H2,1-3H3/t13-,14-,15+,18-,19+,20-/m1/s1 318.22 BXGC0036968 Ipomeamaronolide C15H22O4 WZUJTFLPWFXBST-HIFRSBDPSA-N CC(CC(=O)C[C@]1(C)CC[C@@H](O1)C1=CCOC1=O)C InChI=1S/C15H22O4/c1-10(2)8-11(16)9-15(3)6-4-13(19-15)12-5-7-18-14(12)17/h5,10,13H,4,6-9H2,1-3H3/t13-,15+/m1/s1 4-[(2R,5S)-5-methyl-5-(4-methyl-2-oxopentyl)oxolan-2-yl]-2H-furan-5-one 266.15 101593496 BXGC0036969 Isomaltose C12H22O11 AYRXSINWFIIFAE-YJOKQAJESA-N O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1 (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal 342.12 5460022 BXGC0036970 Timnodonic acid C20H30O2 JAZBEHYOTPTENJ-UHFFFAOYSA-N CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22) icosa-5,8,11,14,17-pentaenoic acid 302.22 3209 BXGC0036971 n.a C11H16O4 UBKACRCUIDSXLA-WGZKGSKHSA-N CCCC1=C/C(=C/[C@@H]([C@H](O)C)O)/OC1=O InChI=1S/C11H16O4/c1-3-4-8-5-9(15-11(8)14)6-10(13)7(2)12/h5-7,10,12-13H,3-4H2,1-2H3/b9-6-/t7-,10+/m1/s1 212.1 BXGC0036972 6-Tritriacontanol C33H68O GKYSHEORPVHZLR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O InChI=1S/C33H68O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-33(34)31-29-6-4-2/h33-34H,3-32H2,1-2H3 tritriacontan-6-ol 480.53 5322150 BXGC0036973 morelensin C21H20O6 MKWAWTRNIPHOLB-SVIJTADQSA-N COc1cc(ccc1OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 InChI=1S/C21H20O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3/t13-,19+,20-/m0/s1 (5R,5aR,8aR)-5-(3,4-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 368.13 320372 BXGC0036974 taiwaniaquinol B C20H28O4 PZLPUCMOBKVMOI-UYAOXDASSA-N COc1c(C(C)C)c(O)c2c(c1O)[C@@]1(C)CCCC([C@H]1C2=O)(C)C InChI=1S/C20H28O4/c1-10(2)11-14(21)12-13(16(23)17(11)24-6)20(5)9-7-8-19(3,4)18(20)15(12)22/h10,18,21,23H,7-9H2,1-6H3/t18-,20-/m1/s1 (4aS,9aR)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9a-tetrahydrofluoren-9-one 332.2 11688549 CHEMBL1087912 BXGC0036975 n.a C17H16O7 SSOWCJPLHWZECI-UHFFFAOYSA-N OCc1c(O)cc(c2c1Oc1c(C)c(O)c(c(c1OC2=O)C)O)C InChI=1S/C17H16O7/c1-6-4-10(19)9(5-18)16-11(6)17(22)24-15-8(3)13(21)12(20)7(2)14(15)23-16/h4,18-21H,5H2,1-3H3 332.09 BXGC0036976 epicorazine C C18H18N2O7S2 NCDIBOQDVNONGL-HISJFFBUSA-N O[C@H]1CC(=O)[C@H]2[C@@H]([C@H]1O)N1C(=O)[C@]34SS[C@]1(C2)C(=O)N4[C@H]1[C@H](C3)C(=O)C=C[C@@H]1O InChI=1S/C18H18N2O7S2/c21-8-1-2-9(22)12-6(8)4-17-16(27)20-13-7(10(23)3-11(24)14(13)25)5-18(20,29-28-17)15(26)19(12)17/h1-2,6-7,9,11-14,22,24-25H,3-5H2/t6-,7+,9+,11+,12+,13+,14+,17-,18-/m1/s1 438.06 10410865 CHEMBL3102874 BXGC0036977 2,3-Dihydroenanthetol C17H24O ZKUCSQMMDJDRPK-XBLVEGMJSA-N CCCCCC/C=C/C=C/C#CC#CCCCO InChI=1S/C17H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h7-10,18H,2-6,15-17H2,1H3/b8-7+,10-9+ (8E,10E)-heptadeca-8,10-dien-4,6-diyn-1-ol 244.18 44359770 50094264 CHEMBL138035 BXGC0036978 Pelargonidin 3-O-rutinoside C27H30O14 QCORKUZRFLLFCU-ASZXTAQUSA-N Oc1ccc(cc1)c1oc2cc(=O)cc(c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-28,30-36H,9H2,1H3/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-one 578.16 443918 BXGC0036979 1-HEPTEN-3-OL C7H14O PZKFYTOLVRCMOA-UHFFFAOYSA-N CCCCC(C=C)O InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3 hept-1-en-3-ol 114.1 21057 BXGC0036980 (1S)-1beta-Isopropenyl-3abeta,5,8aalpha-trimethyl-1,2,3,3a,4,6,7,8,8a,9,10,10aalpha-dodecahydrobenzo[f]azulene-8alpha-ol C20H32O JGIYJHKDKOUXGI-QVHQYWGISA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@]1(C(=C(C)CC[C@@H]1O)C2)C)C InChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-17-14(3)6-7-18(21)20(17,5)11-9-16(15)19/h15-16,18,21H,1,6-12H2,2-5H3/t15-,16+,18+,19-,20+/m1/s1 (3S,3aS,5aS,6S,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,8,10-decahydrobenzo[f]azulen-6-ol 288.25 101847584 BXGC0036981 n.a C15H18O5 VXENIKHPXCFDEG-CPSKLWFRSA-N C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@H]1[C@]2(O)C(=CC1=O)C)(C)O InChI=1S/C15H18O5/c1-7-6-10(16)11-14(3,18)5-4-9-8(2)13(17)20-12(9)15(7,11)19/h6,9,11-12,18-19H,2,4-5H2,1,3H3/t9-,11-,12-,14+,15+/m0/s1 278.12 BXGC0036982 Ligularone C14H16O2 HFUWQFBDHSXQNU-UHFFFAOYSA-N C=C1CCCC2C1C(=O)c1c(C2)occ1C InChI=1S/C14H16O2/c1-8-4-3-5-10-6-11-13(9(2)7-16-11)14(15)12(8)10/h7,10,12H,1,3-6H2,2H3 3-methyl-5-methylidene-4a,6,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-4-one 216.12 5319018 BXGC0036983 cis,cis,cis-7,10,13-Hexadecatrienal C16H26O USMAGXMGZXKLHT-PDBXOOCHSA-N O=CCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3/b4-3-,7-6-,10-9- (7Z,10Z,13Z)-hexadeca-7,10,13-trienal 234.2 5367366 BXGC0036984 sarisan C11H12O3 FYRHTIWFKXZWAD-UHFFFAOYSA-N C=CCc1cc2OCOc2cc1OC InChI=1S/C11H12O3/c1-3-4-8-5-10-11(14-7-13-10)6-9(8)12-2/h3,5-6H,1,4,7H2,2H3 5-methoxy-6-prop-2-enyl-1,3-benzodioxole 192.08 95289 BXGC0036985 n.a C27H24N8O2S2 NWRJRGWDOQXMJX-UHFFFAOYSA-N OC(=Nc1ccc(c(c1)N=C(N=c1[nH]nc(s1)Cc1ccccc1)O)C)N=c1[nH]nc(s1)Cc1ccccc1 InChI=1S/C27H24N8O2S2/c1-17-12-13-20(28-24(36)30-26-34-32-22(38-26)14-18-8-4-2-5-9-18)16-21(17)29-25(37)31-27-35-33-23(39-27)15-19-10-6-3-7-11-19/h2-13,16H,14-15H2,1H3,(H2,28,30,34,36)(H2,29,31,35,37) 1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-[3-[(5-benzyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-4-methylphenyl]urea 556.15 560973 BXGC0036986 n.a C26H34O11 NESAGZXSFTYRRE-AQNWGERUSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)C[C@@H](O)C(=O)[C@H]2C InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,11-14,17-21,27,30-31H,7-9H2,1-5H3/t11-,12-,13+,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 522.21 BXGC0036987 n.a C19H26O5 NLNNOYIIACIFGJ-YJYMSZOUSA-N CC[C@H](C(=O)OCc1ccc(c(c1)OC(=O)C(C)C)[C@]1(C)CO1)C InChI=1S/C19H26O5/c1-6-13(4)18(21)22-10-14-7-8-15(19(5)11-23-19)16(9-14)24-17(20)12(2)3/h7-9,12-13H,6,10-11H2,1-5H3/t13-,19+/m1/s1 334.18 BXGC0036988 5,7,4'-Tri-O-Methylkaempferol C18H16O6 SGPXJCVFCJANKN-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1O)OC InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,20H,1-3H3 3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one 328.09 624831 50439856 CHEMBL2331821 BXGC0036989 homochelidonine C21H23NO5 MADYLZJCRKUBIK-RYGJVYDSSA-N COc1c(OC)ccc2c1CN(C)[C@H]1[C@@H]2[C@@H](O)Cc2c1cc1OCOc1c2 InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1 (4bR,5S,11bS)-1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol 369.16 164609 BXGC0036990 quininone C20H22N2O2 SRFCUPVBYYAMIL-FCKRREBMSA-N C=C[C@H]1CN2CCC1C[C@@H]2C(=O)c1ccnc2c1cc(OC)cc2 InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14?,19+/m0/s1 [(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanone 322.17 56928086 BXGC0036991 1,2,6,8-Tetrahydroxyxanthen-9-One C13H8O6 RVOUOPDWADMVBA-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O InChI=1S/C13H8O6/c14-5-3-7(16)10-9(4-5)19-8-2-1-6(15)12(17)11(8)13(10)18/h1-4,14-17H 1,2,6,8-tetrahydroxyxanthen-9-one 260.03 5281658 50155434 CHEMBL187043 BXGC0036992 n.a C16H24O10 JNNGEAWILNVFFD-FJMRYZCBSA-M OCC1OC(O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)[O-])C(C(C1O)O)O InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9?,10+,11?,12?,13?,15-,16?/m0/s1 (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 375.13 BXGC0036993 tetrahydroberberrubine C19H19NO4 PQECCKIOFCWGRJ-UHFFFAOYSA-N COc1ccc2c(c1O)CN1C(C2)c2cc3OCOc3cc2CC1 InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3 325.13 261619 CHEMBL2314746 BXGC0036994 onopordopicrin C19H24O6 NOZAJYKZMCFNFG-WULVTUHRSA-N OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C(=C)CO InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16+,17+/m0/s1 [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate 348.16 5281490 BXGC0036995 Ardisinone D C23H30O6 FYQJQTJFCKNRBH-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)C(=O)CCCCCCCCCCc1c(O)cccc1O InChI=1S/C23H30O6/c24-16-14-21(28)23(22(29)15-16)20(27)11-8-6-4-2-1-3-5-7-10-17-18(25)12-9-13-19(17)26/h9,12-15,24-26,28-29H,1-8,10-11H2 11-(2,6-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)undecan-1-one 402.2 11418215 BXGC0036996 (1R,2S,4R,8R)-p-Menthane-2,8,9-triol C10H20O3 QOYJDVFOAJUXAR-IMSYWVGJSA-N OC[C@@]([C@@H]1CC[C@H]([C@H](C1)O)C)(O)C InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8-,9+,10+/m1/s1 (2R)-2-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol 188.14 21593210 BXGC0036997 Isopteropodin C21H24N2O4 JMIAZDVHNCCPDM-UHFFFAOYSA-N COC(=O)C1=COC(C2C1CC1N(C2)CCC21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25) methyl 1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 98363 CHEMBL1886339 BXGC0036998 pulchellamine E C20H29NO6 NNBPMFMHJCFBIS-WLEINZGESA-N O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](CN[C@H](C(=O)O)C(C)C)C(=O)O3)C(=C)[C@H](C2)O InChI=1S/C20H29NO6/c1-8(2)17(19(24)25)21-7-12-16-14(23)5-9(3)11-6-13(22)10(4)15(11)18(16)27-20(12)26/h8,11-18,21-23H,3-7H2,1-2H3,(H,24,25)/t11-,12-,13-,14-,15-,16+,17-,18+/m0/s1 (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid 379.2 24862584 CHEMBL465042 BXGC0036999 stepharine C18H19NO3 OGJKMZVUJJYWKO-ZDUSSCGKSA-N COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@@H]3NCC2 InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3/t13-/m0/s1 297.14 830726 CHEMBL463957 BXGC0037000 (20S,23S,24R)-23-Acetoxy-20,25-epoxy-3beta-[(2-O-beta-D-xylopyranosyl-beta-D-xylopyranosyl)oxy]dammarane-12beta,24-diol C42H70O14 FNXYRVWTRCZIIF-ONJGLDPUSA-N CC(=O)O[C@H]1C[C@](C)(OC([C@@H]1O)(C)C)[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)C InChI=1S/C42H70O14/c1-20(43)53-25-17-42(9,56-38(4,5)34(25)50)21-10-14-41(8)29(21)22(44)16-27-39(6)13-12-28(37(2,3)26(39)11-15-40(27,41)7)54-36-33(31(48)24(46)19-52-36)55-35-32(49)30(47)23(45)18-51-35/h21-36,44-50H,10-19H2,1-9H3/t21-,22+,23+,24+,25-,26-,27 [(3R,4S,6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-h 798.48 21579928 BXGC0037001 n.a C18H21NO2 RDCDKWKNSRKSOA-SFHVURJKSA-N COc1ccc2c(c1)[C@H](Cc1ccc(cc1)O)N(CC2)C InChI=1S/C18H21NO2/c1-19-10-9-14-5-8-16(21-2)12-17(14)18(19)11-13-3-6-15(20)7-4-13/h3-8,12,18,20H,9-11H2,1-2H3/t18-/m0/s1 283.16 BXGC0037002 Eurycomalactone C19H24O6 OGHYZHNTIINXEO-MGBQOKOWSA-N O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)C2)C)[C@H]3C InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m1/s1 348.16 441793 CHEMBL1081239 BXGC0037003 n.a C8H16O8 HYWDXGGHANXDIV-DTULTOMQSA-N OC[C@@H]([C@@H]1O[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C8H16O8/c9-1-3(11)6-4(12)5(13)7(14)8(15,2-10)16-6/h3-7,9-15H,1-2H2/t3-,4+,5+,6-,7-,8+/m0/s1 240.08 BXGC0037004 n.a C16H14O7 MPHUIXUWWQSYED-MRXNPFEDSA-N COc1ccc(c(c1)O)[C@]1(O)COc2c(C1=O)c(O)cc(c2)O InChI=1S/C16H14O7/c1-22-9-2-3-10(11(18)6-9)16(21)7-23-13-5-8(17)4-12(19)14(13)15(16)20/h2-6,17-19,21H,7H2,1H3/t16-/m1/s1 (3S)-3,5,7-trihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2H-chromen-4-one 318.07 44446903 CHEMBL252641 BXGC0037005 piperine C17H19NO3 MXXWOMGUGJBKIW-UHFFFAOYSA-N O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one 285.14 4840 CHEMBL3188765 BXGC0037006 Taxuspine T C37H44O14 VWSUJEGUHSFZDW-OCWOEGCQSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@@H](C(=C)[C@H]1[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)O)([C@@]1(C)CO3)O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C37H44O14/c1-19-26(51-29(43)14-13-24-11-9-8-10-12-24)16-28(48-21(3)39)36(18-46-20(2)38)30(19)31(49-22(4)40)25-15-27(42)35(7)37(45,34(25,6)17-47-35)32(44)33(36)50-23(5)41/h8-14,25-26,28,30-33,44-45H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30-,31+,32- 712.27 44351837 CHEMBL339072 BXGC0037007 Glaucarubinone C25H34O10 WRBGCYVAJRRQKP-QUVKUYSNSA-N CC[C@@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34C1C(C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)(O)C InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11?,12-,14+,15?,16+,17+,18+,20+,22-,23+,24-,25-/m0/s1 494.22 54739952 BXGC0037008 Icajine C22H24N2O3 RNZRHJNFQWMXHB-DUQCNDAZSA-N CN1CC[C@]23C(=O)CC4C(=CCOC5C4[C@@H]3N(c3c2cccc3)C(=O)C5)C1 InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14?,17?,20?,21-,22+/m0/s1 364.18 5318398 BXGC0037009 n.a C31H44O10 GLXUNTFWMNVCKD-SVDYBJNLSA-N OC[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@H]4OC(=O)C)C InChI=1S/C31H44O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,16,19-25,27,32,35-36H,4-10,12-15H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1 576.29 10370921 BXGC0037010 Pseudotropine C8H15NO CYHOMWAPJJPNMW-RNLVFQAGSA-N O[C@@H]1C[C@H]2CC[C@@H](C1)N2C InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8- 141.12 PTO CHEMBL1235490 BXGC0037011 n.a C15H20O2 IFGXWDSCDATMFF-YKAQBRKTSA-N OC/C(=C/CC[C@H](c1ccc(cc1)C=O)C)/C InChI=1S/C15H20O2/c1-12(10-16)4-3-5-13(2)15-8-6-14(11-17)7-9-15/h4,6-9,11,13,16H,3,5,10H2,1-2H3/b12-4+/t13-/m1/s1 232.15 BXGC0037012 Xindongnin B C22H32O6 JHOBCORAOIFSKW-YRLNXESFSA-N CC(=O)O[C@@H]1[C@H]2[C@@](C)(CC[C@@H](C2(C)C)O)[C@H]2[C@@]3([C@H]1O)C[C@H](C(=C)C3=O)C[C@@H]2O InChI=1S/C22H32O6/c1-10-12-8-13(24)16-21(5)7-6-14(25)20(3,4)17(21)15(28-11(2)23)19(27)22(16,9-12)18(10)26/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14+,15-,16+,17-,19+,21+,22+/m1/s1 392.22 44584350 CHEMBL515367 BXGC0037013 Deoxydihydroqinghaosu C15H24O4 JQGOBHOUYKYFPD-UHFFFAOYSA-N CC1CCC2C34C1CCC(O3)(OC4OC(C2C)O)C InChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-13,16H,4-7H2,1-3H3 268.17 539996 BXGC0037014 n.a C25H26N6O4S2 QCYRITGWCJOIEV-MKBBDKNLSA-N C[C@H]1N=C(O)c2csc(n2)[C@@H](C)N=C(O)[C@H]2N=C([C@@H](N=C(c3nc1sc3)O)Cc1ccccc1)O[C@@H]2C InChI=1S/C25H26N6O4S2/c1-12-24-30-18(11-37-24)21(33)28-16(9-15-7-5-4-6-8-15)23-31-19(14(3)35-23)22(34)27-13(2)25-29-17(10-36-25)20(32)26-12/h4-8,10-14,16,19H,9H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)/t12-,13-,14-,16+,19+/m1/s1 538.15 BXGC0037015 n.a C20H30O5 HCVBKGBJSGCCTM-JVHZRWKOSA-N O=C1O[C@H]2C(=C1C)[C@@H](O)[C@]1([C@@H](C2)[C@]2(C)CC[C@H](C([C@H]2CC1)(C)C)O)O InChI=1S/C20H30O5/c1-10-15-11(25-17(10)23)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13,24)16(15)22/h11-14,16,21-22,24H,5-9H2,1-4H3/t11-,12-,13+,14-,16-,19-,20+/m1/s1 (3R,4aS,6aS,7R,10aR,11aS,11bR)-3,6a,7-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one 350.21 11245042 BXGC0037016 4'-Methoxyflavone C16H12O3 OMICQBVLCVRFGN-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cccc2 InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 2-(4-methoxyphenyl)chromen-4-one 252.08 77793 A63 50310189 CHEMBL16312 BXGC0037017 Myrciacitrin I C23H26O11 XIMHLIFRXMEWEW-HMFSKKNISA-N OC[C@H]1O[C@@H](Oc2c(C)c3O[C@@H](CC(=O)c3c(c2C)O)c2cc(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O11/c1-8-17(28)16-13(27)6-14(11-5-10(25)3-4-12(11)26)32-22(16)9(2)21(8)34-23-20(31)19(30)18(29)15(7-24)33-23/h3-5,14-15,18-20,23-26,28-31H,6-7H2,1-2H3/t14-,15+,18+,19-,20+,23-/m0/s1 (2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 478.15 183137 BXGC0037018 1-Naphthylmethyl radical C11H9 PHRABVHYUHIYGY-UHFFFAOYSA-N C=C1C=C[CH]c2c1cccc2 InChI=1S/C11H9/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H2 1-methylnaphthalene 142.08 139015 BXGC0037019 Sodium curcuminate C21H20O6.2Na MYIQANSQHADCLI-IRGDVNFTSA-L COc1cc(/C=C/C(=O)CC(=O)/C=C\c2ccc(c(c2)OC)[O-])ccc1[O-].[Na+].[Na+] InChI=1S/C21H20O6.2Na/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;;/h3-12,24-25H,13H2,1-2H3;;/q;2*+1/p-2/b7-3-,8-4+;; disodium;2-methoxy-4-[(1Z,6E)-7-(3-methoxy-4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate 366.11 90471784 BXGC0037020 tiglate C5H8O2 UIERETOOQGIECD-ONEGZZNKSA-M [O-]C(=O)/C(=C/C)/C InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3+ (E)-2-methylbut-2-enoate 99.04 6971144 BXGC0037021 ergosta-4,6,8(14),22-tetraen-3-one C28H40O OIMXTYUHMBQQJM-CXZAJWDXSA-N CC([C@H](C=C[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C)C InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/t19-,20+,24+,26-,27-,28+/m0/s1 (9R,10R,13R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 392.31 167799 BXGC0037022 n.a C15H16O2 RCAYJMHUCWERRG-LCLZNPETSA-N CC#CC#C/C=C/C=C\C=C\CCOC(=O)C InChI=1S/C15H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h7-12H,13-14H2,1-2H3/b8-7+,10-9-,12-11+ 228.12 BXGC0037023 n.a C19H34O3 CIOUQKGNHMSZRR-GOSISDBHSA-N CCCCCC=CCC=CCCCCCC[C@H](C(=O)OC)O InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h7-8,10-11,18,20H,3-6,9,12-17H2,1-2H3/t18-/m1/s1 310.25 BXGC0037024 3-methoxycanthin-2,6-dione C15H10N2O3 MGZZRRUKOPHKBA-UHFFFAOYSA-N COn1c(=O)cc2c3c1ccc(=O)n3c1c2cccc1 InChI=1S/C15H10N2O3/c1-20-17-12-6-7-13(18)16-11-5-3-2-4-9(11)10(15(12)16)8-14(17)19/h2-8H,1H3 266.07 156537 CHEMBL454831 BXGC0037025 n.a C60H96O27 YXVZVHOKUKMUEM-HKEJFUCVSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C InChI=1S/C60H96O27/c1-24-33(63)36(66)41(71)50(79-24)84-45-28(22-62)81-49(43(73)38(45)68)78-23-29-35(65)37(67)42(72)52(82-29)87-54(76)60-18-16-55(2,3)20-26(60)25-10-11-31-57(6)14-13-32(56(4,5)30(57)12-15-59(31,8)58(25,7)17-19-60)83-53-44(74)39(69)46(47(86- 1248.61 BXGC0037026 Tetrahydrocorysamine C20H19NO4 UKIOTQZYKUPESG-JEOXALJRSA-N C[C@@H]1[C@H]2N(CCc3c2cc2OCOc2c3)Cc2c1ccc1c2OCO1 InChI=1S/C20H19NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-7,11,19H,4-5,8-10H2,1H3/t11-,19+/m0/s1 337.13 14315597 BXGC0037027 n.a C27H44O5 SRTGQBIWSBCVSM-MTBDXECOSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)C InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19-,20+,21+,22+,23-,24-,25+,26+,27-/m1/s1 448.32 BXGC0037028 quercimeritrin C21H20O12 BBFYUPYFXSSMNV-HMGRVEAOSA-M OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)[O-])[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/t13-,15-,17+,19-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-olate 463.09 91820114 BXGC0037029 n.a C41H71NO4 AVSNDOJFLGZFSF-CLFAGFIQSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=CC#N)COC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C41H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)45-37-39(35-36-42)38-46-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35H,3-16,21-34,37-38H2,1-2H3/b19-17-,20-18- 641.54 BXGC0037030 n.a C40H56O5 NZEPSBGUXWWWSI-QQFAEMRWSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@]1(C)O)O)\C InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22-,32-,33-, 616.41 BXGC0037031 Dihydropyriculol C14H18O4 QCNHRELJZMEYCW-COOXUBAGSA-N C/C=C/[C@@H]([C@@H](/C=C/c1cccc(c1CO)O)O)O InChI=1S/C14H18O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-8,13-18H,9H2,1H3/b4-2+,8-7+/t13-,14+/m0/s1 (1E,3R,4S,5E)-1-[3-hydroxy-2-(hydroxymethyl)phenyl]hepta-1,5-diene-3,4-diol 250.12 101614935 BXGC0037032 Neocycasin E C14H26N2O12 WWCOZZDPPHATGK-ZHIRIGJVSA-N OC[C@H]1O[C@@H](OCN=N(=O)C)[C@@H]([C@H]([C@@H]1OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C14H26N2O12/c1-16(24)15-4-25-13-11(23)9(21)12(6(3-18)27-13)28-14-10(22)8(20)7(19)5(2-17)26-14/h5-14,17-23H,2-4H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14?/m1/s1 [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethylimino-methyl-oxidoazanium 414.15 5320072 BXGC0037033 n.a C30H48O4 AMHZZVCMERHTFM-LBHPCWDHSA-N OC(=O)[C@]12CC[C@@]3(C(=CC[C@@H]4[C@@]3(C)CC[C@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H](C1)O)(C)C)C InChI=1S/C30H48O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22-,23-,27-,28+,29+,30+/m0/s1 472.36 BXGC0037034 Rhusone C22H34O3 MCDZDCGNQNOKEX-ZCXUNETKSA-N CCCCCCC/C(=C/c1cccc(c1O)O)/C(=O)CCCCCC InChI=1S/C22H34O3/c1-3-5-7-9-10-13-18(20(23)15-11-8-6-4-2)17-19-14-12-16-21(24)22(19)25/h12,14,16-17,24-25H,3-11,13,15H2,1-2H3/b18-17- (8Z)-8-[(2,3-dihydroxyphenyl)methylidene]pentadecan-7-one 346.25 5320983 BXGC0037035 2-acetylnaphthalene C12H10O XSAYZAUNJMRRIR-UHFFFAOYSA-N CC(=O)c1ccc2c(c1)cccc2 InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 1-naphthalen-2-ylethanone 170.07 7122 CHEMBL3183700 BXGC0037036 n.a C19H30O4 HPHJEGLLMROTGD-VKSUQKOCSA-N O=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C19H30O4/c1-13(12-20)6-7-15-17(2)9-5-10-18(3,16(21)22)14(17)8-11-19(15,4)23/h12,14-15,23H,1,5-11H2,2-4H3,(H,21,22)/t14-,15-,17+,18+,19-/m1/s1 322.21 BXGC0037037 n.a C28H45NO6 MBNBAHNWJUHSQR-GQIRAUAMSA-N CCO[C@@]12C[C@H](OC)[C@@H]3[C@@H]([C@H]2[C@H]([C@@]24[C@H]5[C@@H]1C[C@@H]2[C@@](CN5CC)(COC)CC[C@@H]4OC)C3)OC(=O)C InChI=1S/C28H45NO6/c1-7-29-14-26(15-31-4)10-9-22(33-6)28-18-11-17-20(32-5)13-27(34-8-2,19(25(28)29)12-21(26)28)23(18)24(17)35-16(3)30/h17-25H,7-15H2,1-6H3/t17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+,28-/m1/s1 491.32 BXGC0037038 n.a C17H26O KIWXXCLBXNHHQU-FYPAKXHLSA-N CCCCCCC/C=C/[C@@H](C#CC#CCCC)O InChI=1S/C17H26O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h14,16-18H,3-7,9-10,12H2,1-2H3/b16-14+/t17-/m1/s1 246.2 BXGC0037039 n.a C21H23NO4 PXFJQKXPKUGMSJ-UHFFFAOYSA-N COc1c(OC)ccc2c1ccc1c2c2OCOc2cc1CCN(C)C InChI=1S/C21H23NO4/c1-22(2)10-9-13-11-18-21(26-12-25-18)19-14(13)5-6-16-15(19)7-8-17(23-3)20(16)24-4/h5-8,11H,9-10,12H2,1-4H3 353.16 BXGC0037040 beta-Acoradiene C15H24 DVBSKQAFCDJNSL-ZNMIVQPWSA-N CC1=CC[C@]2(CC1)[C@@H](C)CC[C@@H]2C(=C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m0/s1 (1S,4R,5R)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene 204.19 6428280 BXGC0037041 3,4-O-Trans-Caffeoylquinic Acid Methyl Ester C26H26O12 PKJBSZTYNDRXEQ-GMGOHGFSSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24+,26-/m1/s1 methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate 530.14 10052718 CHEMBL516541 BXGC0037042 n.a C30H46O3 RBFOSCYAOQGETI-LEIRGGKGSA-N CC1=CC[C@]2(C(=C1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h10,20-23,31H,8-9,11-17H2,1-7H3,(H,32,33)/t20-,21-,22-,23-,27+,28-,29-,30+/m1/s1 454.34 BXGC0037043 2-Cyclohexyldecane C16H32 XMDXQLIFVIVRKI-UHFFFAOYSA-N CCCCCCCCC(C1CCCCC1)C InChI=1S/C16H32/c1-3-4-5-6-7-9-12-15(2)16-13-10-8-11-14-16/h15-16H,3-14H2,1-2H3 decan-2-ylcyclohexane 224.25 524432 BXGC0037044 1-O-[(S)-2-Hydroxy-3-(oxylatosulfonyl)propyl]-5-deoxy-beta-D-ribofuranose-5-yldimethyloxoarsorane C10H21AsO9S KSWXPPREIUKIQL-VAPHQMJDSA-M O[C@H](CS(=O)(=O)[O-])CO[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C[As](=O)(C)C InChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)19-4-6(12)5-21(16,17)18/h6-10,12-14H,3-5H2,1-2H3,(H,16,17,18)/p-1/t6-,7+,8+,9+,10+/m0/s1 (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonate 391 102384237 BXGC0037045 8,8'-Biskoenigine C38H36N2O6 DQRAEENKHHFBHV-UHFFFAOYSA-N COc1cc2c(c(c1O)c1c(O)c(OC)cc3c1[nH]c1c3cc(c3c1C=CC(O3)(C)C)C)[nH]c1c2cc(C)c2c1C=CC(O2)(C)C InChI=1S/C38H36N2O6/c1-17-13-21-23-15-25(43-7)33(41)27(31(23)39-29(21)19-9-11-37(3,4)45-35(17)19)28-32-24(16-26(44-8)34(28)42)22-14-18(2)36-20(30(22)40-32)10-12-38(5,6)46-36/h9-16,39-42H,1-8H3 10-(9-hydroxy-8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-10-yl)-8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-9-ol 616.26 12967046 CHEMBL434383 BXGC0037046 n.a C20H26O11 DEPDXTXSBNMISF-MEZZIEKYSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C(=C2C)O InChI=1S/C20H26O11/c1-6-7-3-8-18-5-30-19(4-21,20(18,29)15(27)16(28)31-8)14(26)11(24)12(18)17(7,2)13(25)10(23)9(6)22/h7-8,11-15,21-22,24-27,29H,3-5H2,1-2H3/t7-,8+,11+,12+,13+,14-,15-,17-,18+,19+,20-/m0/s1 442.15 BXGC0037047 Cycloartanol ferulate C41H64O4 WRKOZNOTRZNUPK-HJSCNZPOSA-N COc1cc(/C=C/C(=O)O[C@H]2CCC3C(C2(C)C)CCC2[C@@]3(CC)CC[C@]3(C2(C)CCC3C(CCCC(C)C)C)C)ccc1O InChI=1S/C41H64O4/c1-10-41-25-24-39(7)30(28(4)13-11-12-27(2)3)22-23-40(39,8)35(41)19-16-31-32(41)17-20-36(38(31,5)6)45-37(43)21-15-29-14-18-33(42)34(26-29)44-9/h14-15,18,21,26-28,30-32,35-36,42H,10-13,16-17,19-20,22-25H2,1-9H3/b21-15+/t28?,30?,31?,32?,35? [(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 620.48 5316235 BXGC0037048 (S)-7,9-Dimethoxy-3-Methyl-3,4-Dihydro-1H-Benzo[G]Isochromene-5,10-Dione C16H16O5 XOHGULAZSZLZHM-QMMMGPOBSA-N COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)CO[C@H](C1)C InChI=1S/C16H16O5/c1-8-4-10-12(7-21-8)16(18)14-11(15(10)17)5-9(19-2)6-13(14)20-3/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1 (3S)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione 288.1 45257195 CHEMBL609285 BXGC0037049 CALOTOXIN C29H40O10 LYSHVSOMKBORDM-NFYSVIEISA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]([C@H]([C@H]4O)O)C InChI=1S/C29H40O10/c1-14-23(32)24(33)29(35)25(37-14)38-20-10-16-3-4-19-18(27(16,13-30)11-21(20)39-29)5-7-26(2)17(6-8-28(19,26)34)15-9-22(31)36-12-15/h9,13-14,16-21,23-25,32-35H,3-8,10-12H2,1-2H3/t14-,16+,17-,18+,19-,20-,21-,23-,24-,25+,26-,27-,28+,29+/m1/ 548.26 101710282 BXGC0037050 delta-Carotene C40H56 WGIYGODPCLMGQH-GOXCNPTKSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39 (6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene 536.44 5281230 BXGC0037051 n.a C18H30O3 WCKRVXUPNAUYPH-ZQHZRZASSA-N CCCCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@@H]1O InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19)15(2)21-18(16)20/h14,17,19H,2-13H2,1H3/b16-14+/t17-/m0/s1 294.22 BXGC0037052 Shikodonin C20H26O6 BTRYMTRPHJVMRG-KTSQQWMFSA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)OC[C@@]13CCC[C@@]2([C@H]1[C@@H](O)OC2)C)O InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1 362.17 442085 BXGC0037053 (4E,6E)-7-(3,4-Dihydroxyphenyl)-1-(4-Hydroxyphenyl)Hepta-4,6-Dien-3-One C19H18O4 UWTOEMORWLXHJO-ZPUQHVIOSA-N O=C(CCc1ccc(cc1)O)/C=C/C=C/c1ccc(c(c1)O)O InChI=1S/C19H18O4/c20-16(9-5-14-6-10-17(21)11-7-14)4-2-1-3-15-8-12-18(22)19(23)13-15/h1-4,6-8,10-13,21-23H,5,9H2/b3-1+,4-2+ (4E,6E)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)hepta-4,6-dien-3-one 310.12 72164688 CHEMBL2398587 BXGC0037054 6beta-hydroxyhovenic acid C30H48O6 ACWOFCGWVYPIOV-NZDJRGLDSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-16(2)17-9-10-30(25(35)36)12-11-28(5)18(22(17)30)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h17-24,31-34H,1,7-15H2,2-6H3,(H,35,36)/t17-,18+,19+,20+,21+,22+,23+,24-,26+,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7R,7aR,8R,9R,10R,11aR,11bR,13aR,13bR)-7,9,10-trihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 504.35 10839244 CHEMBL472852 BXGC0037055 betulinic acid C30H48O3 QGJZLNKBHJESQX-AWESBICXSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aS,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 456.36 11897956 BXGC0037056 4-hydroxy-3-indolylmethylglucosinolate C16H20N2O10S2 CSMYCLLHRFFFLG-IRHMCKRBSA-N OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)Cc2c[nH]c3c2c(O)ccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/t10-,13-,14+,15-,16+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate 464.06 656561 BXGC0037057 Isolobinine C18H25NO2 SEUNPTJHBYYPOX-GARXDOFDSA-N CCC(C[C@H]1C=CC[C@H](N1C)CC(=O)c1ccccc1)O InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/t15-,16+,17?/m1/s1 2-[(2S,6S)-6-(2-hydroxybutyl)-1-methyl-3,6-dihydro-2H-pyridin-2-yl]-1-phenylethanone 287.19 442643 BXGC0037058 6-ethenyl-4H-trithiine C5H6S3 UJHKOYDQEBADCI-UHFFFAOYSA-N C=CC1=CCSSS1 InChI=1S/C5H6S3/c1-2-5-3-4-6-8-7-5/h2-3H,1,4H2 6-ethenyl-4H-trithiine 161.96 5315241 BXGC0037059 n.a C19H26O6 WWDKLIYLABOJLE-GVCVCPKYSA-N OC[C@@H](C(=O)O[C@@H]1C/C(=C/[C@H](O)C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)C InChI=1S/C19H26O6/c1-10-5-14(21)6-11(2)8-16-17(13(4)19(23)25-16)15(7-10)24-18(22)12(3)9-20/h5,8,12,14-17,20-21H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t12-,14-,15+,16+,17+/m0/s1 350.17 BXGC0037060 n.a C60H95N13O20 SCCPTOBJYIMDSI-AHDCMHKFSA-N CC[C@@H](CCCCCCC/C=C\CC(=N[C@H](C(=N[C@H]1[C@@H](C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](N=C(O)CN=C([C@@H](N=C(CN=C([C@@H](N=C([C@@H](N=C([C@@H]2N(C1=O)CCCC2)O)[C@@H](C(=O)O)C)O)CC(=O)O)O)O)CC(=O)O)O)[C@H](N)C)C(C)C)O)CC(=O)O)O)C InChI=1S/C60H95N13O20/c1-8-32(4)20-15-13-11-9-10-12-14-16-23-41(74)65-38(28-46(81)82)53(85)71-50-35(7)64-54(86)40-22-19-25-73(40)58(90)47(31(2)3)69-57(89)49(34(6)61)68-43(76)30-63-51(83)36(26-44(77)78)66-42(75)29-62-52(84)37(27-45(79)80)67-56(88)48(33(5)6 1317.68 BXGC0037061 (-)-Isolariciresinol C20H24O6 OGFXBIXJCWAUCH-WAWZGNHOSA-N OC[C@H]1Cc2cc(OC)c(cc2[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)O InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m1/s1 (6S,7S,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol 360.16 1023563 CHEMBL1760593 BXGC0037062 n.a C20H20O4 LBOIOHBTBLUNML-PDEGXQQQSA-N COc1cc(/C=C/C(=O)OC/C=C/c2ccccc2)ccc1OC InChI=1S/C20H20O4/c1-22-18-12-10-17(15-19(18)23-2)11-13-20(21)24-14-6-9-16-7-4-3-5-8-16/h3-13,15H,14H2,1-2H3/b9-6+,13-11+ [(E)-3-phenylprop-2-enyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate 324.14 7966138 CHEMBL1095904 BXGC0037063 2,2-Bis propane C5H12S2 BBYNYNMPOUQKKS-UHFFFAOYSA-N CSC(SC)(C)C InChI=1S/C5H12S2/c1-5(2,6-3)7-4/h1-4H3 2,2-bis(methylsulfanyl)propane 136.04 525428 BXGC0037064 Baicalin C21H18O11 IKIIZLYTISPENI-ZAJNMQHRSA-N OC(=O)C1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)C([C@H]([C@@H]1O)O)O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18?,19?,21+/m0/s1 (3S,4S,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 446.08 44258403 BXGC0037065 L-Fucose C6H12O5 SHZGCJCMOBCMKK-DHVFOXMCSA-N O[C@@H]1[C@H](C)OC([C@H]([C@@H]1O)O)O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 (3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol 164.07 17106 50242419 CHEMBL469449 BXGC0037066 Lespeflorin H1 C21H20O5 CVWBRDWJOWRQRY-UHFFFAOYSA-N COc1ccc2c(c1)OCc1c2oc2c1cc(c(c2CC=C(C)C)O)O InChI=1S/C21H20O5/c1-11(2)4-6-14-19(23)17(22)9-15-16-10-25-18-8-12(24-3)5-7-13(18)20(16)26-21(14)15/h4-5,7-9,22-23H,6,10H2,1-3H3 3-methoxy-10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-8,9-diol 352.13 25242999 CHEMBL565008 BXGC0037067 4-Methyl-1-heptanol C8H18O LLUQZGDMUIMPTC-UHFFFAOYSA-N CCCC(CCCO)C InChI=1S/C8H18O/c1-3-5-8(2)6-4-7-9/h8-9H,3-7H2,1-2H3 4-methylheptan-1-ol 130.14 109451 BXGC0037068 Neokurarinol C27H34O7 KDADHLPROOOPIC-UHFFFAOYSA-N COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1OC)O)CC(C(=C)C)CCC(O)(C)C InChI=1S/C27H34O7/c1-15(2)16(9-10-27(3,4)31)11-19-20(29)13-24(33-6)25-21(30)14-23(34-26(19)25)18-8-7-17(28)12-22(18)32-5/h7-8,12-13,16,23,28-29,31H,1,9-11,14H2,2-6H3 7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one 470.23 102090469 BXGC0037069 Ciwujiatone C22H26O9 ANCVHDRNDJRUOT-FBJOKTGGSA-N OC[C@@H]1[C@H](OC[C@@H]1C(=O)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14-,22+/m0/s1 (4-hydroxy-3,5-dimethoxyphenyl)-[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone 434.16 5315944 BXGC0037070 Epicoccolide B C18H14O8 HTCVSLIHSFBUEL-UHFFFAOYSA-N O=Cc1c(c2cc3c(o2)c(O)c(c(c3C=O)C)O)c(C)c(c(c1O)O)O InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3 2-(2-formyl-3,4,5-trihydroxy-6-methylphenyl)-6,7-dihydroxy-5-methyl-1-benzofuran-4-carbaldehyde 358.07 11210533 50445474 CHEMBL3104855 BXGC0037071 Coronarin E C20H28O QXVXYNOIXUIXBI-NDLVVHCESA-N C=C1CC[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]furan 284.21 9971144 CHEMBL109252 BXGC0037072 Oxytroflavoside E C34H40O20 YYHLAMZVDLNYIY-ZNNIGJCWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2oc3cc(OC)cc(c3c(=O)c2O[C@@H]2O[C@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H40O20/c1-34(47,9-20(37)38)10-21(39)49-12-19-24(41)27(44)29(46)33(53-19)54-31-25(42)22-16(36)7-15(48-2)8-17(22)51-30(31)13-3-5-14(6-4-13)50-32-28(45)26(43)23(40)18(11-35)52-32/h3-8,18-19,23-24,26-29,32-33,35-36,40-41,43-47H,9-12H2,1-2H3,(H,37, (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-methoxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid 768.21 60200222 CHEMBL2071421 BXGC0037073 6-Oxotingenol C28H36O4 DONGTFGGMDGRAV-ZLPWHUKASA-N C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC(=O)c1c2cc(O)c(c1C)O)C)C InChI=1S/C28H36O4/c1-15-11-21-25(3,14-20(15)31)7-9-28(6)22-13-18(29)23-16(2)24(32)19(30)12-17(23)26(22,4)8-10-27(21,28)5/h12-13,15,21,30,32H,7-11,14H2,1-6H3/t15-,21-,25+,26+,27+,28-/m1/s1 (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione 436.26 10410773 CHEMBL1651346 BXGC0037074 Isobornyl propanoate C13H22O2 FAFMZORPAAGQFV-OUJBWJOFSA-N CCC(=O)O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m0/s1 [(1S,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] propanoate 210.16 23617863 BXGC0037075 14-Acetylneoline C26H41NO7 RVSYWRBZSPBTQV-DKHSYLGWSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25-,26+/m1/s1 479.29 101021575 BXGC0037076 bidenoside C C16H22O6 QIFYDSMWESCVBZ-FAOXUISGSA-N C/C=C/C#CC#CCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h2-3,12-20H,8-11H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 (2R,3R,4S,5S,6R)-2-[(E)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 310.14 70695725 50379286 CHEMBL2011519 BXGC0037077 n.a C15H20O3 FBMORZZOJSDNRQ-NILFDRSVSA-N C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@@]1(C2)O)C InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15+/m0/s1 248.14 BXGC0037078 3,3',4,5'-tetrahydroxy-5-prenylbibenzyl C19H22O4 OLUUBKULUYLOQV-UHFFFAOYSA-N CC(=CCc1cc(CCc2cc(O)cc(c2)O)cc(c1O)O)C InChI=1S/C19H22O4/c1-12(2)3-6-15-7-13(10-18(22)19(15)23)4-5-14-8-16(20)11-17(21)9-14/h3,7-11,20-23H,4-6H2,1-2H3 5-[2-(3,5-dihydroxyphenyl)ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol 314.15 10335780 CHEMBL465166 BXGC0037079 1,3-diolein C39H72O5 DRAWQKGUORNASA-CLFAGFIQSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)O InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18- [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate 620.54 5497165 CHEMBL4126969 BXGC0037080 2-methoxy-4-prop-1-enylphenyl acetate C12H14O3 IUSBVFZKQJGVEP-PLNGDYQASA-N C/C=C\c1ccc(c(c1)OC)OC(=O)C InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4- [2-methoxy-4-[(Z)-prop-1-enyl]phenyl] acetate 206.09 1715136 BXGC0037081 (Z)-hex-4-en-1-ol C6H12O ZCHHRLHTBGRGOT-PLNGDYQASA-N CCC/C=C\CO InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4- (Z)-hex-2-en-1-ol 100.09 5324489 BXGC0037082 Odoroside A C30H46O7 YBZZSZQZDODUAA-WORKIBDYSA-N COC1C[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)OC([C@H]1O)C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17?,19-,20-,21-,22?,23?,24?,26+,27-,28+,29-,30+/m1/s1 3-[(3R,5R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 518.32 11967835 BXGC0037083 Alpha-Amyrin C30H50O FSLPMRQHCOLESF-SFMCKYFRSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 426.39 73170 50241956 CHEMBL455357 BXGC0037084 L-Coclaurine C17H19NO3 LVVKXRQZSRUVPY-HNNXBMFYSA-N COc1cc2CCN[C@H](c2cc1O)Cc1ccc(cc1)O InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol 285.14 160487 50292463 CHEMBL446211 BXGC0037085 n.a C38H54O4 CIAYHFKPPZTYHH-ZLTFDZMCSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)Oc1ccc(cc1)C(=O)C)C(=O)O InChI=1S/C38H54O4/c1-23-15-20-38(33(40)41)22-21-36(7)28(32(38)24(23)2)13-14-30-35(6)18-17-31(34(4,5)29(35)16-19-37(30,36)8)42-27-11-9-26(10-12-27)25(3)39/h9-13,23-24,29-32H,14-22H2,1-8H3,(H,40,41)/t23-,24+,29+,30-,31-,32+,35+,36-,37-,38+/m1/s1 574.4 BXGC0037086 Trigoneoside XIb C44H74O19 CQMKGWHJFNHDAO-VHJWZVFHSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H](C(O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C44H74O19/c1-18(16-57-39-36(54)33(51)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-37(55)34(52)38(29(15-46)61-41)62-40-35(53)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3/t18- 906.48 10509988 BXGC0037087 physalin L C28H32O10 CUSXWWXXAPEFHY-AWZDPXLZSA-N O[C@@H]1C=C2C=CCC(=O)[C@@]2([C@@H]2[C@@H]1[C@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)[C@H]1C)C InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27+,28+/m1/s1 528.2 101637227 BXGC0037088 n.a C46H78O18 MHJGIILTHJAIRY-MFGZSBRYSA-N O[C@H]1[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@@H]1O)CO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@H]2C[C@H](O)[C@@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)C[C@H](O)[C@@H](C(O1)(C)C)O)C)C InChI=1S/C46H78O18/c1-41(2)26-10-14-44(6)27(15-21(47)29-20(9-13-45(29,44)7)46(8)16-22(48)37(57)42(3,4)64-46)43(26,5)12-11-28(41)62-40-36(63-39-35(56)31(52)24(50)18-59-39)33(54)32(53)25(61-40)19-60-38-34(55)30(51)23(49)17-58-38/h20-40,47-57H,9-19H2,1-8H3/t 918.52 BXGC0037089 4-Hydroxyrottlerin C30H28O9 VBFAFCWNQAXIRN-JXMROGBWSA-N Oc1ccc(cc1)/C=C/C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O InChI=1S/C30H28O9/c1-14-24(34)19(27(37)22(15(2)31)25(14)35)13-20-26(36)18-11-12-30(3,4)39-29(18)23(28(20)38)21(33)10-7-16-5-8-17(32)9-6-16/h5-12,32,34-38H,13H2,1-4H3/b10-7+ (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 532.17 5318333 BXGC0037090 n.a C41H28O27 JQQBXPCJFAKSPG-DBBVXFTCSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)[C@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30, 952.08 BXGC0037091 n.a C20H34O YAPXSYXFLHDPCK-TYGHPMQVSA-N C/C/1=C/CC/C(=C/CC[C@@](/C=C/[C@@H](CC1)C(C)C)(C)O)/C InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9-/t19-,20-/m1/s1 (1R,2E,4S,7Z,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol 290.26 BXGC0037092 n.a C21H22O5 UIWUAELYQAENKN-BUXKBTBVSA-N CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@H](O2)c1cc(OC)c2c(c1)OCO2 InChI=1S/C21H22O5/c1-5-6-13-7-15-12(2)19(26-20(15)16(8-13)22-3)14-9-17(23-4)21-18(10-14)24-11-25-21/h5-10,12,19H,11H2,1-4H3/t12-,19-/m0/s1 354.15 BXGC0037093 Isofagaridine C20H15NO4 TXASKRGBMHFMPT-UHFFFAOYSA-O COc1c(=[O+])ccc2c1cn(C)c1c2ccc2c1cc1OCOc1c2 InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(22)20(15)23-2)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1 1-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-2-ol 334.11 5318563 CHEMBL1187176 BXGC0037094 BULBINELONESIDE B C28H24O12 CDSKQDYWXLYLCQ-UCKGPBDVSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1cc(O)c(c(c1c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O)O)C(=O)C InChI=1S/C28H24O12/c1-9-6-13(31)20-22(23(34)11-4-3-5-12(30)19(11)26(20)37)17(9)21-16(7-14(32)18(10(2)29)25(21)36)40-28-27(38)24(35)15(33)8-39-28/h3-7,15,24,27-28,30-33,35-36,38H,8H2,1-2H3/t15-,24+,27-,28+/m1/s1 1-[3-acetyl-2,4-dihydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione 552.13 10951777 CHEMBL458306 BXGC0037095 (4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde C13H18O2 QJHOMNLQPDCBJF-UFGOTCBOSA-N O=CC1=C[C@]2(C)[C@@H](C)CCC[C@@H]2CC1=O InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3/t9-,11+,13+/m0/s1 (4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde 206.13 10703491 BXGC0037096 methyl syringate C10H12O5 ZMXJAEGJWHJMGX-UHFFFAOYSA-N COC(=O)c1cc(OC)c(c(c1)OC)O InChI=1S/C10H12O5/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5,11H,1-3H3 methyl 4-hydroxy-3,5-dimethoxybenzoate 212.07 70164 DB08589 SYR CHEMBL1236122 BXGC0037097 n.a C17H24O5 JKIKMDJRHDXNEW-WQIYYFHDSA-N C[C@@H](C[C@H](C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C)O InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9-10,14-16,18H,3,6-8H2,1-2,4H3/t9-,10-,14+,15-,16+/m0/s1 308.16 BXGC0037098 Allo-Aromadendrene C15H24 ITYNGVSTWVVPIC-LRUBOHGLSA-N C[C@@H]1CC[C@H]2[C@@H]1C1C(C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12?,13-,14?/m1/s1 (4aS,7R,7aR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 42608158 BXGC0037099 CHALOXONE C7H8O4 YDDFVLGMVIJMMI-TYMKMJBOSA-N COC1=C[C@H](O)[C@@H]2[C@H](C1=O)O2 InChI=1S/C7H8O4/c1-10-4-2-3(8)6-7(11-6)5(4)9/h2-3,6-8H,1H3/t3-,6+,7-/m0/s1 (1R,2S,6R)-2-hydroxy-4-methoxy-7-oxabicyclo[4.1.0]hept-3-en-5-one 156.04 89128798 BXGC0037100 n.a C18H15NO4 ZRCVUWHYXXAJML-SFHVURJKSA-N OC[C@]1(C)C=Cc2c(O1)cc(c1c2[nH]c2ccccc2c1=O)O InChI=1S/C18H15NO4/c1-18(9-20)7-6-11-14(23-18)8-13(21)15-16(11)19-12-5-3-2-4-10(12)17(15)22/h2-8,20-21H,9H2,1H3,(H,19,22)/t18-/m0/s1 309.1 BXGC0037101 Ivangustin C15H20O3 BGEGQRAHHFWWJT-BPGGGUHBSA-N CC1=C2C[C@H]3[C@@H](C[C@]2([C@@H](CC1)O)C)OC(=O)C3=C InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10,12-13,16H,2,4-7H2,1,3H3/t10-,12-,13-,15-/m1/s1 248.14 13895670 CHEMBL3622085 BXGC0037102 DENDRONOBILOSIDE B C21H38O8 NSBVLCNEJFYMMI-MQXSHROSSA-N OC[C@H]1O[C@@H](OC[C@@H]2[C@H](CC[C@]3([C@@H]2CC[C@]3(O)CO)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O8/c1-11(2)12-4-6-20(3)14(5-7-21(20,27)10-23)13(12)9-28-19-18(26)17(25)16(24)15(8-22)29-19/h11-19,22-27H,4-10H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19-,20+,21+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,3aR,4R,5R,7aS)-1-hydroxy-1-(hydroxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 418.26 11761556 CHEMBL458760 BXGC0037103 (20R,23R)-3beta-[[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(beta-D-xylopyranosyl)-alpha-L-arabinopyranosyl]oxy]-20,23-dihydroxydammara-24-ene-21-oic acid 21,23-lactone C46H74O16 QQZPCWCERZJGPZ-HAEOUJFESA-N CC(=C[C@@H]1OC(=O)[C@](C1)(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)C InChI=1S/C46H74O16/c1-21(2)17-23-18-46(55,41(54)59-23)25-11-15-44(7)24(25)9-10-29-43(6)14-13-30(42(4,5)28(43)12-16-45(29,44)8)60-40-37(62-39-35(53)33(51)31(49)22(3)58-39)36(27(48)20-57-40)61-38-34(52)32(50)26(47)19-56-38/h17,22-40,47-53,55H,9-16,18-20H2,1 (3R,5R)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dode 882.5 102052094 BXGC0037104 n.a C17H22O5 REKMRDLPINOZME-YQCBVSTRSA-N CC(=O)O[C@H]1C[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2 InChI=1S/C17H22O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h11-15,19H,1-2,5-7H2,3-4H3/t11-,12+,13+,14+,15-,17-/m0/s1 306.15 BXGC0037105 Altholactone C13H12O4 ZKIRVBNLJKGIEM-WKSBVSIWSA-N O=C1C=C[C@H]2[C@@H](O1)[C@H](O)[C@H](O2)c1ccccc1 InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1 (2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one 232.07 442513 CHEMBL512401 BXGC0037106 olivil C20H24O7 BVHIKUCXNBQDEM-GKCIPKSASA-N COc1cc(ccc1O)C[C@]1(O)CO[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m0/s1 (3R,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol 376.15 44566587 CHEMBL517144 BXGC0037107 1- PYRROLIDINE C20H35NO ZVYZOSDILQDZJD-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCC(=O)N1CCCC1 InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-21/h6-7,9-10H,2-5,8,11-19H2,1H3/b7-6+,10-9+ (7E,10E)-1-pyrrolidin-1-ylhexadeca-7,10-dien-1-one 305.27 5370371 BXGC0037108 1,6,6-Trimethyl-2beta-chloro-4beta-isopropyl-3aalpha,7aalpha-epoxyhydrindane-1alpha-ol C15H25ClO2 ZXBCSPUAOMNNKQ-OBRUSBNWSA-N CC([C@H]1CC(C)(C)C[C@@]23[C@]1(C[C@@H]([C@@]3(C)O)Cl)O2)C InChI=1S/C15H25ClO2/c1-9(2)10-6-12(3,4)8-15-13(5,17)11(16)7-14(10,15)18-15/h9-11,17H,6-8H2,1-5H3/t10-,11+,13-,14-,15-/m1/s1 272.15 21632591 BXGC0037109 Taxchinin C40H46O13 AFACRWFCMRQXCN-QDMBINODSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C InChI=1S/C40H46O13/c1-21-27(49-22(2)41)19-39(37(5,6)47)30(21)31(44)33(51-35(45)25-14-10-8-11-15-25)38(7)28(50-23(3)42)18-29-40(20-48-29,53-24(4)43)32(38)34(39)52-36(46)26-16-12-9-13-17-26/h8-17,27-29,31-34,44,47H,18-20H2,1-7H3/t27-,28-,29+,31+,32-,33-,34- 734.29 10032887 BXGC0037110 n.a C25H32O6 OYIYCGXVBRNSGO-IAKYFKSNSA-N CC([C@]12OC3=C([C@@H]2C2=C(O1)C(C)(C)C(=O)C(C2=O)(C)C)C(=O)C(C(=O)C3(C)C)(C)C)C InChI=1S/C25H32O6/c1-11(2)25-14(12-15(26)21(3,4)19(28)23(7,8)17(12)30-25)13-16(27)22(5,6)20(29)24(9,10)18(13)31-25/h11,14H,1-10H3/t14-,25+ 428.22 CHEMBL4072981 BXGC0037111 gluconic acid C6H12O7 RGHNJXZEOKUKBD-SQOUGZDYSA-N OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid 196.06 10690 GCO CHEMBL464345 BXGC0037112 n.a C32H52O2 BQPPJGMMIYJVBR-MJGQBHONSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)OC(=O)C)C)C)C InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,22,24,27-28H,10,12-20H2,1-9H3/t22-,24-,27-,28-,30-,31-,32+/m1/s1 468.4 125037894 BXGC0037113 n.a C15H11O KASYPVOQFVIQKW-UHFFFAOYSA-N c1ccc(cc1)[C]1C=Cc2c(O1)cccc2 InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H 208.09 BXGC0037114 Foliasalacioside D C24H40O11 OXNFPTIQZNEHBB-GYLFAHMKSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O[C@@H](CCC2=C(C)C(=O)CCC2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H40O11/c1-11(5-6-13-12(2)14(26)7-8-24(13,3)4)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h11,15-23,25,27-31H,5-10H2,1-4H3/t11-,15+,16-,17+,18-,19+,20-,21-,22-,23-/m1/s1 3-[(3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-2,4,4-trimethylcyclohex-2-en-1-one 504.26 101450246 BXGC0037115 nerolidol C15H26O FQTLCLSUCSAZDY-ATGUSINASA-N C=C[C@](CC/C=C(/CCC=C(C)C)\C)(O)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1 (3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol 222.2 5281525 CHEMBL1923157 BXGC0037116 n.a C23H28O7 FLYXTLCSEZIBJX-VXGBXAGGSA-N COc1cc2C[C@@H](C)[C@@H](C)C(=O)c3c(c2c(c1OC)OC)c(OC)c(c(c3)O)OC InChI=1S/C23H28O7/c1-11-8-13-9-16(26-3)21(28-5)22(29-6)17(13)18-14(19(25)12(11)2)10-15(24)20(27-4)23(18)30-7/h9-12,24H,8H2,1-7H3/t11-,12-/m1/s1 416.18 BXGC0037117 (5R,6E)-5-Hydroxy-7-phenyl-2,6-heptadienoic acid methyl ester C14H16O3 VUILPHNRZJUSCY-LYITZRKNSA-N COC(=O)/C=C/C[C@H](/C=C/c1ccccc1)O InChI=1S/C14H16O3/c1-17-14(16)9-5-8-13(15)11-10-12-6-3-2-4-7-12/h2-7,9-11,13,15H,8H2,1H3/b9-5+,11-10+/t13-/m1/s1 methyl (2E,5R,6E)-5-hydroxy-7-phenylhepta-2,6-dienoate 232.11 101453962 BXGC0037118 maytenonic acid C30H48O3 WHWHDGKOSUKYOV-UHFFFAOYSA-N O=C1CCC2C(C1C)(C)CCC1C2(C)CCC2(C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33) 2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid 456.36 343427 BXGC0037119 7-methoxyaristolochic acid a C18H13NO8 MGDVQIQTGYINCS-UHFFFAOYSA-N COc1c(OC)ccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O InChI=1S/C18H13NO8/c1-24-12-4-3-8-9(16(12)25-2)5-11(19(22)23)14-10(18(20)21)6-13-17(15(8)14)27-7-26-13/h3-6H,7H2,1-2H3,(H,20,21) 8,9-dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 371.06 5319403 BXGC0037120 isoschaftoside C26H28O14 OVMFOVNOXASTPA-ICQLDYLPSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17-,18+,21-,22?,23?,25-,26-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 564.15 44257699 BXGC0037121 Beiwutine C33H45NO12 GPTAWZLFSGYZGC-KMCXPBINSA-N COC[C@@]12CN(C)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20?,21+,22-,23+,24?,25+,26-,27+,29+, 647.29 78358536 BXGC0037122 2,3-Dimethoxy-2',4'-dihydroxychalcone C17H16O5 JUCNRAJYHMZLOT-UHFFFAOYSA-N COc1cccc(c1OC)C=CC(=O)c1ccc(cc1O)O InChI=1S/C17H16O5/c1-21-16-5-3-4-11(17(16)22-2)6-9-14(19)13-8-7-12(18)10-15(13)20/h3-10,18,20H,1-2H3 1-(2,4-dihydroxyphenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one 300.1 622927 BXGC0037123 Phytolaccoside B C36H56O11 SFZVDNKTWPZIJG-QXESTDSMSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H](C1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)O InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,3 (2S,4aR,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 664.38 6325806 BXGC0037124 Filifolide A C10H14O2 JHKNAYGQYUKKDQ-YUMQZZPRSA-N O=C1O[C@H]2C[C@@H]1C(C)(C)C=C2C InChI=1S/C10H14O2/c1-6-5-10(2,3)7-4-8(6)12-9(7)11/h5,7-8H,4H2,1-3H3/t7-,8-/m0/s1 (1R,5S)-2,2,4-trimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-one 166.1 90472998 BXGC0037125 n.a C42H66O20 RBFJXCYMNQQEGC-MQOXPCDNSA-N OC[C@@H]1O[C@H](O[C@H]2OC=C([C@@H]3[C@H]2[C@](C)(O)CC3)C(=O)OCC[C@@H](CCC[C@@H](COC(=O)C2=C[C@@H]3[C@H]([C@@H](O2)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@](CC3)(C)O)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H66O20/c1-19(10-13-55-35(51)23-18-57-37(28-22(23)9-12-42(28,4)54)61-39-33(49)31(47)29(45)25(15-43)59-39)6-5-7-20(2)17-56-36(52)24-14-21-8-11-41(3,53)27(21)38(58-24)62-40-34(50)32(48)30(46)26(16-44)60-40/h14,18-22,25-34,37-40,43-50,53-54H,5-13, 890.41 BXGC0037126 Isotanshinone II C18H12O3 ONUSCCKLNWURMA-UHFFFAOYSA-N O=C1C(=O)c2c(C)coc2c2c1ccc1c2cccc1C InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-14(10(2)8-21-18)17(20)16(13)19/h3-8H,1-2H3 3,8-dimethylnaphtho[2,1-g][1]benzofuran-4,5-dione 276.08 44425166 CHEMBL227131 BXGC0037127 L-Isofloridoside C9H18O8 NHJUPBDCSOGIKX-ZKMHSNTISA-N OC[C@@H](CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5+,6-,7-,8+,9-/m0/s1 (2S,3R,4S,5R,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 254.1 101612205 BXGC0037128 Trillenoside A C47H70O24 DDFDNHCZISHVDX-UTWIKJIVSA-N OC[C@H]1[C@@H]2C3=C(C(=O)[C@@H]2O[C@]21OC[C@@H]([C@H]([C@@H]2O)O)C)[C@H]1[C@H](CC3)[C@@]2(C)[C@@H](C[C@@H](CC2=CC1)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C47H70O24/c1-16-11-65-47(39(59)29(16)53)23(10-48)28-21-6-7-22-20(27(21)32(56)36(28)71-47)5-4-18-8-19(50)9-26(45(18,22)3)67-43-38(35(25(52)13-63-43)68-41-33(57)31(55)24(51)12-62-41)70-42-34(58)37(30(54)17(2)66-42)69-44-40(60)46(61,14-49)15-64-44/h 1018.43 102060368 BXGC0037129 phaseic acid C15H20O5 IZGYIFFQBZWOLJ-UUZREKTLSA-N OC(=O)/C=C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)/C InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1 (2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid 280.13 5281527 CHEMBL3594247 BXGC0037130 n.a C9H11NO IOIGOIPHPUCFOB-HZGVNTEJSA-N O[C@@H]1Cc2c([C@H]1C)cncc2 InChI=1S/C9H11NO/c1-6-8-5-10-3-2-7(8)4-9(6)11/h2-3,5-6,9,11H,4H2,1H3/t6-,9-/m1/s1 149.08 BXGC0037131 Solanocapsine C27H46N2O2 ZPTJKUUQUDRHTL-AEEMEBLISA-N N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@H]2[C@](O1)(O)C[C@H](CN2)C)C)C InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23+,24-,25+,26+,27+/m1/s1 430.36 20055027 BXGC0037132 Gibberellin A29 C19H24O6 BKBYHSYZKIAJDA-WWSAFQOPSA-N O[C@H]1C[C@@]23OC(=O)[C@](C1)([C@H]3[C@@H]([C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C(=O)O)C InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 348.16 14605548 BXGC0037133 n.a C40H56O GFPJSSAOISEBQL-OQXGEZFBSA-N C/C(=C\C=C\C=C(\C=C\C=C(\[C@H]1C=C2[C@@](O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+/t36-,40 552.43 BXGC0037134 bilobalide C15H18O8 MOLPUWBMSBJXER-YDGSQGCISA-N O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1[C@]3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 326.1 73581 CHEMBL1318117 BXGC0037135 Madasiatic acid C30H48O5 WRACWYWAPQQRKC-QZSWZRGBSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H]([C@@H](C3)O)O)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@@H](CC2)C)C(=O)O InChI=1S/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16-,17+,19-,20-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 488.35 69569689 BXGC0037136 n.a C34H65NO4 BGCIWBMYVKHZNX-BHTKAHCWSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO)O)O InChI=1S/C34H65NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,31-33,36-38H,3-18,21-25,27,29-30H2,1-2H3,(H,35,39)/b20-19-,28-26+/t31-,32+,33+/m0/s1 551.49 BXGC0037137 BUTYRAXANTHONE A C29H34O6 ABFFWBKBJIQSFF-WOJGMQOQSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-19-21(30)14-24-26(27(19)32)28(33)25-20(12-10-17(3)4)29(34-6)22(31)15-23(25)35-24/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+ 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one 478.24 44138727 CHEMBL550835 BXGC0037138 trans-5-O-caffeoyl-D-quinate C16H18O9 CWVRJTMFETXNAD-NXLLHMKUSA-M O=C(O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)[O-] InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1 (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate 353.09 25244622 BXGC0037139 Rhamnetin 3-galactoside C22H22O12 PHEWILLIAJUBQE-UVHBULKNSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 10344991 BXGC0037140 methyl oleate C19H36O2 QYDYPVFESGNLHU-ZHACJKMWSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+ methyl (E)-octadec-9-enoate 296.27 5280590 BXGC0037141 MLS000697724 C21H22O6 GAIYJSQKRRARSH-HXGDPMPDSA-N C=CC[C@]12C=C(OC)C(=O)C(=C1O[C@H]([C@H]2C)c1ccc2c(c1)OCO2)OC InChI=1S/C21H22O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9-10,12,18H,1,8,11H2,2-4H3/t12-,18-,21-/m1/s1 (2R,3S,3aS)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one 370.14 15126682 CHEMBL1888377 BXGC0037142 23-Hydroxybetulin C30H50O3 PHMKDBZGQWXPAZ-MZFJGDBOSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@@]3(C)CO)O)C(=C)C InChI=1S/C30H50O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 458.38 14605681 CHEMBL3815071 BXGC0037143 n.a C20H28O4 JLKBHAAAVQFJPZ-FHALXRMRSA-N O[C@H]1C[C@H]2C(=C)C(=O)[C@@]3([C@@H]1[C@]1(C)CCCC([C@H]1C(=O)C3)(C)C)[C@@H]2O InChI=1S/C20H28O4/c1-10-11-8-12(21)15-19(4)7-5-6-18(2,3)14(19)13(22)9-20(15,16(10)23)17(11)24/h11-12,14-15,17,21,24H,1,5-9H2,2-4H3/t11-,12-,14+,15-,17+,19+,20+/m0/s1 332.2 90670215 CHEMBL3233973 BXGC0037144 benzyl alcohol C7H8O WVDDGKGOMKODPV-PPJXEINESA-N [18OH]Cc1ccccc1 InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/i8+2 phenylmethanol 108.06 11062333 BXGC0037145 n.a C27H44O7S DYWMNMJQHRHTGH-FBSZESMXSA-N CC(CC(=O)C[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O)O)(O)C)C InChI=1S/C27H44O7S/c1-16(2)12-17(28)15-27(5,30)24-7-6-20-19-14-23(29)22-13-18(34-35(31,32)33)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16,18-20,22-24,29-30H,6-8,10-15H2,1-5H3,(H,31,32,33)/t18-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1 [(3S,5S,6S,8S,10S,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate 512.28 11735114 CHEMBL1208045 BXGC0037146 n.a C35H54O14 BJXFSBZCSKQXCJ-ZVLQNMROSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O[C@H]1CC[C@]2([C@@H](C1)CC[C@H]1[C@@H]2[C@@H](O)C[C@]2([C@]1(O)CC[C@@H]2C1=CCOC1=O)C)C)O)O InChI=1S/C35H54O14/c1-15-28(24(38)26(40)31(43)46-15)49-32-27(41)25(39)29(22(14-36)48-32)47-17-6-9-33(2)16(12-17)4-5-20-23(33)21(37)13-34(3)19(7-10-35(20,34)44)18-8-11-45-30(18)42/h8,15-17,19-29,31-32,36-41,43-44H,4-7,9-14H2,1-3H3/t15-,16-,17+,19-,20+,21+, 698.35 BXGC0037147 n.a C30H52O2 NLHQJXWYMZLQJY-ITQLOSQOSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,27+,28-,29-,30+/m1/s1 444.4 BXGC0037148 oxyluciferin C25H21N3O9S2 OIGFBCOUXJVZJQ-UHFFFAOYSA-N OC(=Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)OS(=O)(=O)O)Cc1ccc(cc1)OS(=O)(=O)O InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35) [4-[6-benzyl-5-[[2-(4-sulfooxyphenyl)acetyl]amino]pyrazin-2-yl]phenyl] hydrogen sulfate 571.07 5459866 BXGC0037149 Nigakilactone B C22H32O6 DCUOEDHQKMLWHI-PJZZLEGSSA-N CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1O)[C@]1(C)[C@@H](C3)[C@H](C)C=C(C1=O)OC)C InChI=1S/C22H32O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10-13,15,17-19,24H,8-9H2,1-6H3/t10-,11-,12+,13+,15-,17-,18+,19+,21-,22+/m1/s1 392.22 12313347 CHEMBL2228444 BXGC0037150 Carbamic acid [(3aS,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-3aalpha,4,8,9-tetrahydro-1H,10H-pyrrolo[1,2-c]purine-4alpha-yl]methyl ester C10H17N7O6 AYQBNFCPVJEXBA-GWWBTZNMSA-N N=C1N[C@@H]2[C@]3(N1)N(CC(C3(O)O)(O)O)C(=N)N[C@H]2COC(=N)O InChI=1S/C10H17N7O6/c11-5-15-4-3(1-23-7(13)18)14-6(12)17-2-8(19,20)10(21,22)9(4,17)16-5/h3-4,19-22H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t3-,4-,9-/m0/s1 [(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate 331.12 102411284 BXGC0037151 Dihydrosandaracopimaric acid C20H32O2 BOZVXNYLOGJCKG-KRFUXDQASA-N CC[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h13,15-16H,5-12H2,1-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 (1R,4aR,4bS,7S,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 304.24 21139472 BXGC0037152 (Z)-1-[6-[(3-Acetyl-2,4,6-Trihydroxy-5-Methylphenyl)Methyl]-5,7-Dihydroxy-2,2-Dimethylchromen-8-Yl]-3-Phenylprop-2-En-1-One C30H28O8 DEZFNHCVIZBHBI-KHPPLWFESA-N O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C\c1ccccc1 InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10- (Z)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one 516.18 6603986 CHEMBL1330502 BXGC0037153 n.a C21H30O9 BOKMNGMJRJLOCJ-BQOOUUMFSA-N OC[C@H]1O[C@@H](O[C@]2(CO)CC[C@@H]3[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CCC3=C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-9-3-4-12-10(2)19(27)29-18(12)14-11(9)5-6-21(14,8-23)30-20-17(26)16(25)15(24)13(7-22)28-20/h11-18,20,22-26H,1-8H2/t11-,12-,13+,14-,15+,16-,17+,18-,20-,21-/m0/s1 426.19 BXGC0037154 Saikosaponin A C42H68O13 VDICFISFVFOIRL-HUEJGQBLSA-N OC[C@H]1O[C@@H](O[C@H]2CCC3(C([C@]2(C)CO)CCC2(C3C=CC34C2(C)C[C@@H](C2(C4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C42H68O13/c1-21-28(46)30(48)31(49)34(52-21)55-33-29(47)22(18-43)53-35(32(33)50)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,2 780.47 24721104 BXGC0037155 trimethyllysine C9H20N2O2 MXNRLFUSFKVQSK-QMMMGPOBSA-N [O-]C(=O)[C@H](CCCC[N+](C)(C)C)N InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/t8-/m0/s1 (2S)-2-amino-6-(trimethylazaniumyl)hexanoate 188.15 440120 BXGC0037156 bufotoxin C40H60N4O10 HDTHCLKLBSPBIS-JBXNKDOXSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C40H60N4O10/c1-24(45)53-31-22-40(51)29-14-13-26-21-27(16-18-38(26,2)28(29)17-19-39(40,3)35(31)25-12-15-33(47)52-23-25)54-34(48)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-20-43-37(41)42/h12,15,23,26-31,35,51H,4-11,13-14,16-22H2,1-3H3,(H,44,46)(H,49,50 (2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid 756.43 20054854 BXGC0037157 n.a C21H24O4 RMIHCTUWJGVJQB-OAHLLOKOSA-N COc1ccc(c(c1CC=C(C)C)O)[C@H]1COc2c(C1)ccc(c2)O InChI=1S/C21H24O4/c1-13(2)4-7-18-19(24-3)9-8-17(21(18)23)15-10-14-5-6-16(22)11-20(14)25-12-15/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3/t15-/m1/s1 340.17 BXGC0037158 3-Methyllumichrome C13H12N4O2 VKQQRZQKCNYGNQ-UHFFFAOYSA-N Cc1cc2nc3c(nc2cc1C)nc(n(c3=O)C)O InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)15-11-10(14-8)12(18)17(3)13(19)16-11/h4-5H,1-3H3,(H,15,16,19) 3,7,8-trimethyl-1H-benzo[g]pteridine-2,4-dione 256.1 12316311 BXGC0037159 Excoecarin S C20H32O6 XIFSGBXERHTHHK-JJHXSXLOSA-N C=C[C@]1(C)O[C@@]2(C)CC[C@@H]([C@]([C@@H]2CC1O)(C)CC(=O)O)C(C(=O)O)(C)C InChI=1S/C20H32O6/c1-7-19(5)14(21)10-13-18(4,11-15(22)23)12(17(2,3)16(24)25)8-9-20(13,6)26-19/h7,12-14,21H,1,8-11H2,2-6H3,(H,22,23)(H,24,25)/t12-,13+,14?,18+,19+,20+/m1/s1 2-[(2S,4aS,5S,6S,8aS)-5-(carboxymethyl)-2-ethenyl-3-hydroxy-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid 368.22 101762570 BXGC0037160 n.a C18H18O4 PMTIQDYMOFNSLZ-MDZDMXLPSA-N COC1=CC(=C(C(=O)C1(C)C)C(=O)/C=C/c1ccccc1)O InChI=1S/C18H18O4/c1-18(2)15(22-3)11-14(20)16(17(18)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,20H,1-3H3/b10-9+ 298.12 CHEMBL226846 BXGC0037161 Glycycarpan C26H32O6 HNUJQUYWDAIHPF-BXKMTCNYSA-N COc1c2c(OC[C@@H]3[C@H]2Oc2c3cc(c(c2)O)CCC(O)(C)C)cc2c1CCC(O2)(C)C InChI=1S/C26H32O6/c1-25(2,28)8-6-14-10-16-17-13-30-21-12-20-15(7-9-26(3,4)32-20)23(29-5)22(21)24(17)31-19(16)11-18(14)27/h10-12,17,24,27-28H,6-9,13H2,1-5H3/t17-,24+/m0/s1 440.22 56925919 BXGC0037162 vexibinol C25H28O6 XRYVAQQLDYTHCL-GMTBNIFVSA-N CC(=CCC(C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15?,23-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 424.19 9910234 CHEMBL479477 BXGC0037163 n.a C75H54O48 CVCSJYVRQZJANF-HCUNZFSUSA-N O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@@H]4O[C@@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@@H]([C@H]([C@H]4OC(=O)c4c(c2c(c1O)O)c(O)c(c(c4)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)OC(=O)c1cc(O) InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(102)119-61-59-38(14-112-69(106)20-9-33(84)48(92)53(97)40(20)41-21(71(108)117-59)10-34(85)49(93)54(41)98)115-74(111)63(61)121-73(110)24-12-36(87)51(95)57(101)58(24)114-37-13-23-43(56(100)52(37)96)42-22(11- 1722.18 BXGC0037164 n.a C50H78O23 DGKBVIGPCYOASB-RYVMLCONSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2C3=CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O) InChI=1S/C50H78O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-6 1046.49 10034055 BXGC0037165 Micrifokienoxane D C30H46O3 MKFYXIFFFRVTBZ-UXWTVUEESA-N OC[C@@]1(C)CC[C@]23[C@@H](C1)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC3)C)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C)OC2 InChI=1S/C30H46O3/c1-24(2)20-7-11-27(5)21(26(20,4)10-9-23(24)32)8-12-30-22-17-25(3,18-31)13-15-29(22,19-33-30)16-14-28(27,30)6/h8,12,20-22,31H,7,9-11,13-19H2,1-6H3/t20-,21+,22+,25-,26-,27+,28-,29+,30-/m0/s1 454.34 44559116 CHEMBL517160 BXGC0037166 n.a C17H24O4 WQXYCDOFNBKIMZ-JYYAWHABSA-N CC(=O)O[C@@H]1C[C@@]2(C)CCC=C([C@@H]2C[C@@H]1C(=C)C(=O)O)C InChI=1S/C17H24O4/c1-10-6-5-7-17(4)9-15(21-12(3)18)13(8-14(10)17)11(2)16(19)20/h6,13-15H,2,5,7-9H2,1,3-4H3,(H,19,20)/t13-,14+,15-,17-/m1/s1 292.17 BXGC0037167 n.a C35H46O8 DPDVRLNGFWFYRI-QZKBTIFCSA-N CCCC(=O)c1c(O)c(CC2=C(O)[C@@](C(=C(C2=O)C(=O)C)O)(C)C/C=C(/CCC=C(C)C)\C)c(c(c1O)CC=C(C)C)O InChI=1S/C35H46O8/c1-9-11-26(37)28-30(39)23(15-14-20(4)5)29(38)24(31(28)40)18-25-32(41)27(22(7)36)34(43)35(8,33(25)42)17-16-21(6)13-10-12-19(2)3/h12,14,16,38-40,42-43H,9-11,13,15,17-18H2,1-8H3/b21-16+/t35-/m1/s1 594.32 BXGC0037168 4,5-Dimethylnonane C11H24 JDNGDDOTBYZAGS-UHFFFAOYSA-N CCCCC(C(CCC)C)C InChI=1S/C11H24/c1-5-7-9-11(4)10(3)8-6-2/h10-11H,5-9H2,1-4H3 4,5-dimethylnonane 156.19 86541 BXGC0037169 n.a C13H20O2 LFINYQLDKKVZCA-FSRQASEOSA-N O=C1C[C@H](C)[C@H](C(C1)(C)C)/C=C/C(=O)C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,12H,7-8H2,1-4H3/b6-5+/t9-,12+/m0/s1 208.15 135390877 BXGC0037170 n.a C42H30O9 KUTVNHOAKHJJFL-SBQZJMKRSA-N Oc1cc2c3c(c1)O[C@H]([C@@H]3c1cc(O)cc3c1[C@@H](c1c4[C@@H]2[C@H](Oc4cc(c1)O)c1ccc(cc1)O)[C@H](O3)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39-,40-,41-,42+/m1/s1 678.19 BXGC0037171 10-Gingerol C21H34O4 AIULWNKTYPZYAN-SFHVURJKSA-N CCCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1 (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one 350.25 168115 50317425 CHEMBL549472 BXGC0037172 5alpha,9alpha-Dihydroxymatrine C15H24N2O3 BYQQDLUCCAZYJO-UHFFFAOYSA-N OC1CN2CCCC3(C2C(C1)C1CCCC(=O)N1C3)O InChI=1S/C15H24N2O3/c18-10-7-11-12-3-1-4-13(19)17(12)9-15(20)5-2-6-16(8-10)14(11)15/h10-12,14,18,20H,1-9H2 280.18 5316791 BXGC0037173 2'-methoxybiochanin A C17H14O6 PBUHDEMRGWYORH-UHFFFAOYSA-N COc1cc(OC)ccc1c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C17H14O6/c1-21-10-3-4-11(14(7-10)22-2)12-8-23-15-6-9(18)5-13(19)16(15)17(12)20/h3-8,18-19H,1-2H3 3-(2,4-dimethoxyphenyl)-5,7-dihydroxychromen-4-one 314.08 44257324 CHEMBL1088580 BXGC0037174 (+)-Pinoresinol 4-glucoside C19H26O10 GGKZZQZVFIZFKS-HTMPPRKDSA-N OC[C@H]1O[C@@H](O[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H26O10/c1-25-12-4-8(2-3-11(12)21)17-9-6-27-18(10(9)7-26-17)29-19-16(24)15(23)14(22)13(5-20)28-19/h2-4,9-10,13-24H,5-7H2,1H3/t9-,10-,13+,14+,15-,16+,17+,18+,19-/m0/s1 (2S,3R,4S,5S,6R)-2-[[(3S,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 414.15 101691232 BXGC0037175 chrysophanol 8-O-glucoside C21H20O9 WMMOMSNMMDMSRB-JNHRPPPUSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1 1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 416.11 442731 CHEMBL443804 BXGC0037176 (-)-Acetoxycollinin C22H26O6 CSEHFWRYAPKMKF-XNTDXEJSSA-N COc1c(OC/C=C(/CC(C=C(C)C)OC(=O)C)\C)ccc2c1oc(=O)cc2 InChI=1S/C22H26O6/c1-14(2)12-18(27-16(4)23)13-15(3)10-11-26-19-8-6-17-7-9-20(24)28-21(17)22(19)25-5/h6-10,12,18H,11,13H2,1-5H3/b15-10+ [(6E)-8-(8-methoxy-2-oxochromen-7-yl)oxy-2,6-dimethylocta-2,6-dien-4-yl] acetate 386.17 5320123 BXGC0037177 Myricetin 7-rhamnoside C21H20O12 LPEPTRFUOKMJCH-YDOQJWOYSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O InChI=1S/C21H20O12/c1-6-14(25)17(28)19(30)21(31-6)32-8-4-9(22)13-12(5-8)33-20(18(29)16(13)27)7-2-10(23)15(26)11(24)3-7/h2-6,14,17,19,21-26,28-30H,1H3/t6-,14-,17+,19+,21-/m0/s1 3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 464.1 102444976 BXGC0037178 n.a C15H12O6 NIYQPBJUTVQCLM-UHFFFAOYSA-N O=C(Oc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C15H12O6/c16-11-4-1-9(7-13(11)18)2-6-15(20)21-10-3-5-12(17)14(19)8-10/h1-8,16-19H 288.06 BXGC0037179 Canavalia gibberellin I C19H22O7 HILUWRPVFKJTAD-PXGJGBONSA-N OC(=O)[C@H]1C2C3(C4C51CC(=C)C(C5)(O)CC4)CCCC2(C(=O)O)C(=O)O3 InChI=1S/C19H22O7/c1-9-7-16-8-17(9,25)6-3-10(16)19-5-2-4-18(14(22)23,15(24)26-19)12(19)11(16)13(20)21/h10-12,25H,1-8H2,(H,20,21)(H,22,23)/t10?,11-,12?,16?,17?,18?,19?/m1/s1 362.14 5315653 BXGC0037180 Jatrogrossidione C20H24O3 ZCRHGEOBXMVLID-BINAMKIQSA-N CC(=C)[C@@H]1CCC(=C)[C@H]2[C@H]1C=C(C)C(=O)C1=C2C(=O)[C@H]([C@H]1O)C InChI=1S/C20H24O3/c1-9(2)13-7-6-10(3)15-14(13)8-11(4)18(21)17-16(15)19(22)12(5)20(17)23/h8,12-15,20,23H,1,3,6-7H2,2,4-5H3/t12-,13+,14+,15+,20-/m1/s1 (2S,3R,6aS,7R,10aR)-3-hydroxy-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione 312.17 101804595 CHEMBL4213396 BXGC0037181 (S)-4-Hydroxy-3-(2-((1R,4As,5R,6R,8As)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Ethylidene)-Dihydrofuran-2(3H)-One C20H30O5 BOJKULTULYSRAS-QPSYGYIJSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C\1/[C@H](O)COC1=O)C InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5-/t14-,15-,16+,17-,19+,20+/m1/s1 (3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 350.21 7067324 CHEMBL466345 BXGC0037182 n.a C31H48O4 OZHXHHPPUQFCCJ-XUERQODISA-N COC(=O)[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CCC(=O)C(=C)C InChI=1S/C31H48O4/c1-19(2)24(32)11-9-20(27(34)35-8)21-13-17-31(7)23-10-12-25-28(3,4)26(33)15-16-29(25,5)22(23)14-18-30(21,31)6/h20-21,25-26,33H,1,9-18H2,2-8H3/t20-,21-,25-,26+,29+,30-,31+/m0/s1 484.36 BXGC0037183 n.a C39H50O25 CBSLALAKOKYDBZ-KWXOLURISA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)O[C@@H]([C@H]2O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H50O25/c1-10-21(45)26(50)29(53)36(57-10)56-9-19-24(48)28(52)35(64-38-31(55)33(22(46)11(2)58-38)62-37-30(54)27(51)23(47)18(8-40)60-37)39(61-19)63-34-25(49)20-16(44)6-13(41)7-17(20)59-32(34)12-3-4-14(42)15(43)5-12/h3-7,10-11,18-19,21-24,26-31,33 918.26 BXGC0037184 n.a C36H50O17 CCODQELMBJQZIT-CFJDNELZSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C)C(C)(C)[C@H]2O[C@]32C[C@]([C@H]1OC(=O)C)(O)[C@@H](OC(=O)C)[C@@H]1[C@H](OC(=O)C)[C@@](C[C@]1(C(=O)[C@H]3C)OC(=O)C)(C)OC(=O)C(C)C InChI=1S/C36H50O17/c1-15(2)30(44)52-33(12)13-36(51-22(9)42)23(26(33)47-18(5)38)27(48-19(6)39)34(45)14-35(16(3)25(36)43)31(53-35)32(10,11)28(49-20(7)40)24(46-17(4)37)29(34)50-21(8)41/h15-16,23-24,26-29,31,45H,13-14H2,1-12H3/t16-,23+,24-,26+,27+,28+,29+,31- 754.3 BXGC0037185 Pseudo-cyclocitral C10H16O FDSNFOIVNIUNDP-SECBINFHSA-N O=C[C@H]1CCC(=CC1(C)C)C InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1 (1S)-2,2,4-trimethylcyclohex-3-ene-1-carbaldehyde 152.12 11008120 BXGC0037186 baohuoside I C27H30O10 NGMYNFJANBHLKA-LVKFHIPRSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 514.18 5488822 CHEMBL560116 BXGC0037187 flavaspidic acid-PB C23H28O8 YEVLHTFPUACDLE-UHFFFAOYSA-N CCCC(=O)c1c(O)c(CC2C(=O)C(C(=O)CC)C(=O)C(C2=O)(C)C)c(c(c1O)C)O InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h12,16,26-28H,6-9H2,1-5H3 4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,2-dimethyl-6-propanoylcyclohexane-1,3,5-trione 432.18 16046161 50191684 BXGC0037188 Artorigidin A C30H32O7 LAAYVNVIRVOBNR-GOSISDBHSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c3c(O)cc(c(c3[C@H](Cc1c2=O)C(=C)C)O)O)O)C InChI=1S/C30H32O7/c1-13(2)7-9-16-25(33)17(10-8-14(3)4)29-24(26(16)34)27(35)19-11-18(15(5)6)22-23(30(19)37-29)20(31)12-21(32)28(22)36/h7-8,12,18,31-34,36H,5,9-11H2,1-4,6H3/t18-/m1/s1 (5R)-1,3,4,8,10-pentahydroxy-9,11-bis(3-methylbut-2-enyl)-5-prop-1-en-2-yl-5,6-dihydrobenzo[c]xanthen-7-one 504.21 46834285 50317857 CHEMBL1094756 BXGC0037189 n.a C21H26O6 AFBZZDSPQOILGX-UJHPVMNJSA-N C/C=C(/C(=O)O[C@H]1C/C(=C\[C@]2(O[C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C2)C)OC)/C)\C InChI=1S/C21H26O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,9-10,15-18H,5,8H2,1-4,6H3/b11-9-,12-7+/t15-,16+,17-,18-,21+/m0/s1 374.17 BXGC0037190 phillygenin C21H24O6 CPJKKWDCUOOTEW-YJPXFSGGSA-N COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21-/m0/s1 4-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 372.16 3083590 CHEMBL2260010 BXGC0037191 methyl protodioscin C52H86O22 HSSJYSJXBOCKQM-LXNCCRCLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)C([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)6 1062.56 171347 BXGC0037192 stypoquinonic acid C27H38O4 UKTQYWBDQDXWDJ-NTNJQHIWSA-N OC(=O)CC[C@@H]1C(=C(C)C)CC[C@H]2[C@@]1(C)CC[C@H]([C@]2(C)CC1=CC(=O)C=C(C1=O)C)C InChI=1S/C27H38O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,18,22-23H,7-12,15H2,1-6H3,(H,29,30)/t18-,22-,23+,26+,27+/m1/s1 3-[(1S,4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid 426.28 10598533 CHEMBL491984 BXGC0037193 3-Ethyl-5-(2-ethylbutyl)octadecane C26H54 MFLJAIATZVGFPM-UHFFFAOYSA-N CCCCCCCCCCCCCC(CC(CC)CC)CC(CC)CC InChI=1S/C26H54/c1-6-11-12-13-14-15-16-17-18-19-20-21-26(22-24(7-2)8-3)23-25(9-4)10-5/h24-26H,6-23H2,1-5H3 3-ethyl-5-(2-ethylbutyl)octadecane 366.42 292285 BXGC0037194 (E)-3-[(2S,3S)-2-(Hydroxymethyl)-3-(3,4,5-trimethoxyphenyl)-8-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl]propenal C21H22O8 ADJSJZWPHSSENG-OJBOGMDESA-N O=C/C=C/c1cc2O[C@H]([C@@H](Oc2c(c1)O)CO)c1cc(OC)c(c(c1)OC)OC InChI=1S/C21H22O8/c1-25-15-9-13(10-16(26-2)21(15)27-3)19-18(11-23)29-20-14(24)7-12(5-4-6-22)8-17(20)28-19/h4-10,18-19,23-24H,11H2,1-3H3/b5-4+/t18-,19-/m0/s1 (E)-3-[(2S,3S)-5-hydroxy-3-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enal 402.13 24800018 CHEMBL255299 BXGC0037195 Lespedezaflavanone C C25H28O6 WFHBGCVPESHDKZ-BJKOFHAPSA-N CC(=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)cc(c2C(=O)[C@@H]1O)O)C InChI=1S/C25H28O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)24-23(30)22(29)21-20(28)12-19(27)17(25(21)31-24)9-6-14(3)4/h5-6,8,10-12,23-24,26-28,30H,7,9H2,1-4H3/t23-,24+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 424.19 14542252 CHEMBL463256 BXGC0037196 4beta,5alpha-Dihydroxy-3abeta,4,5,7abeta-tetrahydro-6-methyl-1,3-benzodioxole-2-one C8H10O5 GVLJZCSVFFYGON-VZFHVOOUSA-N O=C1O[C@@H]2[C@H](O1)[C@@H](O)[C@@H](C(=C2)C)O InChI=1S/C8H10O5/c1-3-2-4-7(6(10)5(3)9)13-8(11)12-4/h2,4-7,9-10H,1H3/t4-,5+,6-,7-/m0/s1 (3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one 186.05 100924817 BXGC0037197 n.a C24H40O12 XTJADGLZHRIXSG-ONWIAJSPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](CC[C@H]3C=CC(=O)CC3(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H40O12/c1-11(4-5-12-6-7-13(26)8-24(12,2)3)34-23-21(32)19(30)17(28)15(36-23)10-33-22-20(31)18(29)16(27)14(9-25)35-22/h6-7,11-12,14-23,25,27-32H,4-5,8-10H2,1-3H3/t11-,12+,14-,15-,16-,17-,18+,19+,20-,21-,22-,23-/m1/s1 (4S)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 520.25 44575745 CHEMBL521317 BXGC0037198 Caryophyllenepoxid C15H24O NVEQFIOZRFFVFW-ABHRYQDASA-N C=C1CC[C@@H]2O[C@]2(CC[C@H]2[C@H]1CC2(C)C)C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m0/s1 220.18 11908458 CHEMBL1553274 BXGC0037199 hexadecenoic acid C16H30O2 ZVRMGCSSSYZGSM-PFONDFGASA-N CCCCCCCCCCCCC/C=C\C(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14- (Z)-hexadec-2-enoic acid 254.22 5312417 BXGC0037200 Leucocyanidin C15H14O7 SBZWTSHAFILOTE-QLFBSQMISA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H]([C@@H](c2c(c1)O)O)O InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14+,15-/m1/s1 (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol 306.07 155206 CHEMBL126393 BXGC0037201 Cis-Guai-6-En-10-Ol C15H26O TUFHRGQKTXJXPF-MHEUCROKSA-N CC(C1=C[C@H]2[C@@H](C)CC[C@H]2[C@@](CC1)(C)O)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h9-11,13-14,16H,5-8H2,1-4H3/t11-,13-,14+,15-/m0/s1 (1S,3aR,4S,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol 222.2 73345873 CHEMBL2386510 BXGC0037202 tetrachyrin C20H28O2 ZPJLCCRNYWMMRT-GFBDQPOWSA-N C=C1C[C@@]23C[C@H]1CC[C@]3(C)[C@@]13[C@H](CC2)[C@@](C(=O)O3)(C)CCC1 InChI=1S/C20H28O2/c1-13-11-19-10-6-15-17(2)7-4-8-20(15,22-16(17)21)18(19,3)9-5-14(13)12-19/h14-15H,1,4-12H2,2-3H3/t14-,15-,17-,18+,19-,20+/m1/s1 300.21 121596713 BXGC0037203 Digitonide C30H44O7 LJHTWYINJUTHIC-CZMKITQSSA-N O=C1C=C2C(O1)C1[C@@]3(C2CC[C@]3(O)[C@H]2C(C1)[C@@]1(C)CC[C@@H](C[C@]1(CC2)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)C InChI=1S/C30H44O7/c1-15-25(33)22(31)13-24(35-15)36-16-5-9-28(3)20-12-21-26-17(11-23(32)37-26)18-7-10-30(34,29(18,21)4)19(20)6-8-27(28,2)14-16/h11,15-16,18-22,24-26,31,33-34H,5-10,12-14H2,1-4H3/t15-,16+,18?,19-,20?,21?,22+,24+,25-,26?,27-,28-,29+,30+/m1/s1 516.31 5316683 BXGC0037204 (S)-lavandulol C10H18O CZVXBFUKBZRMKR-SNVBAGLBSA-N OC[C@H](C(=C)C)CC=C(C)C InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m1/s1 (2S)-5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol 154.14 68133 BXGC0037205 Inophyllum A C25H24O5 BXENDTPSKAICGV-QTCYRWPVSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1)(C)C InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14+,21-/m0/s1 404.16 455248 CHEMBL132692 BXGC0037206 Agarotetrol C17H18O6 CWMIROLCTHMEEO-JJXSEGSLSA-N O[C@@H]1[C@H](O)[C@@H](O)c2c([C@H]1O)oc(cc2=O)CCc1ccccc1 InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14+,15+,16-/m0/s1 (5S,6R,7R,8S)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one 318.11 13606036 BXGC0037207 Isoarjunolic acid C30H48O5 RWNHLTKFBKYDOJ-LHFSSXJCSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23+,26-,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 11504083 CHEMBL1774425 BXGC0037208 Malasseziazole A C20H12N2O3 WHEPTQIRTYUHFN-UHFFFAOYSA-N O=C(c1c2[nH]c3c(c2cc2c1c1ccccc1[nH]2)cccc3)C(=O)O InChI=1S/C20H12N2O3/c23-19(20(24)25)17-16-11-6-2-4-8-14(11)21-15(16)9-12-10-5-1-3-7-13(10)22-18(12)17/h1-9,21-22H,(H,24,25) 2-(5,11-dihydroindolo[3,2-b]carbazol-12-yl)-2-oxoacetic acid 328.08 10131461 BXGC0037209 rubiarbonone C C32H50O5 NKSVARYCVTXDAJ-DMDMSIRMSA-N CC(=O)OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C32H50O5/c1-18(2)21-15-23(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-37-19(3)33)22(34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-24,26-27,34-35H,10-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1 [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate 514.37 44566786 CHEMBL468043 BXGC0037210 (+)-4-Muurolen-6alpha-ol C15H26O IBKURWQMJZETQA-XGUBFFRZSA-N CC1=C[C@]2([C@@H](CC1)[C@@H](C)CC[C@@H]2C(C)C)O InChI=1S/C15H26O/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13,14)16/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15-/m0/s1 (1S,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-ol 222.2 101677423 BXGC0037211 glycerol C3H6O4 YJYNSCFFHXPCMQ-UWTATZPHSA-N OC[C@H](C1OO1)O InChI=1S/C3H6O4/c4-1-2(5)3-6-7-3/h2-5H,1H2/t2-/m1/s1 (1R)-1-(dioxiran-3-yl)ethane-1,2-diol 106.03 57339130 BXGC0037212 Salvianolic Acid F C17H14O6 PULWRMOKQNWQBD-LZSLGQGWSA-N OC(=O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C17H14O6/c18-13-6-2-10(9-15(13)20)1-5-12-11(4-8-16(21)22)3-7-14(19)17(12)23/h1-9,18-20,23H,(H,21,22)/b5-1+,8-4+ (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoic acid 314.08 10903113 CHEMBL464884 BXGC0037213 n.a C29H40O6 PFIJWBMKLUYYTJ-KIKITWEQSA-N O=C1CCC2=C(C(OO1)(C)C)CC[C@H]1[C@@]2(C)CC[C@@H]([C@]1(C)Cc1cc(OC(=O)C)cc(c1O)C)C InChI=1S/C29H40O6/c1-17-14-21(33-19(3)30)15-20(26(17)32)16-29(7)18(2)12-13-28(6)23-9-11-25(31)34-35-27(4,5)22(23)8-10-24(28)29/h14-15,18,24,32H,8-13,16H2,1-7H3/t18-,24-,28-,29-/m0/s1 484.28 BXGC0037214 n.a C18H20O4 LQUPQVIPBLTZNW-GZSJBKTLSA-N C/C=C(\C(=O)O[C@@H]1[C@H](Oc2c1cc(cc2)C(=O)C)C(=C)C)/C InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6-/t16-,17+/m1/s1 300.14 BXGC0037215 5alpha-Cycloarta-24-ene-1alpha,3alpha-diol C30H50O2 BIOOLEHEEDQHNH-REHXMKOPSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@H](C2(C)C)O)C)C)C InChI=1S/C30H50O2/c1-19(2)9-8-10-20(3)21-13-14-28(7)23-12-11-22-26(4,5)24(31)17-25(32)30(22)18-29(23,30)16-15-27(21,28)6/h9,20-25,31-32H,8,10-18H2,1-7H3/t20-,21-,22+,23+,24-,25+,27-,28+,29+,30-/m1/s1 442.38 101574641 BXGC0037216 Echinaticin C30H26O12 UTUISHMYVAZILQ-BYJCKKJLSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O InChI=1S/C30H26O12/c31-14-24-29(42-25(36)10-3-15-1-6-17(32)7-2-15)27(37)28(38)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-13,24,27-34,37-38H,14H2/b10-3+/t24-,27-,28-,29-,30-/m1/s1 [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 578.14 101321313 BXGC0037217 Desacetylcinobufaginol C24H32O6 XDCJWJYMHNAEQH-DFJCLZAPSA-N OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)O InChI=1S/C24H32O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11,14-17,19-21,25-26,28H,3-4,6-10,12H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1 416.22 15513543 CHEMBL518554 BXGC0037218 benzyl 2,2-dimethylpropanoate C12H16O2 QCFKLVCBTZKWGY-UHFFFAOYSA-N O=C(C(C)(C)C)OCc1ccccc1 InChI=1S/C12H16O2/c1-12(2,3)11(13)14-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3 benzyl 2,2-dimethylpropanoate 192.12 74977 BXGC0037219 n.a C14H19N3O6S NNQIJOYQWYKBOW-QOSJWCAFSA-N OC(=N[C@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCC[C@@H](C(=O)O)N InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12+/m0/s1 (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 357.1 BXGC0037220 Humulene epoxide II C15H24O QTGAEXCCAPTGLB-RWRNEBBCSA-N C/C/1=C\CC(C)(C)/C=C/C[C@@]2([C@H](CC1)O2)C InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15+/m0/s1 (1S,4E,8E,11R)-4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene 220.18 12900740 BXGC0037221 Mallophenone C11H14O4 LJDGXQYSZHLKQZ-UHFFFAOYSA-N COc1c(C)c(O)c(c(c1C)O)C(=O)C InChI=1S/C11H14O4/c1-5-9(13)8(7(3)12)10(14)6(2)11(5)15-4/h13-14H,1-4H3 1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)ethanone 210.09 14602301 BXGC0037222 1,3,4-Trimethyl-3-cyclohexen-1-carboxaldehyde C10H16O HPPUQZZCHCEJEW-SNVBAGLBSA-N O=C[C@]1(C)CCC(=C(C1)C)C InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3/t10-/m1/s1 (1R)-1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde 152.12 57473007 BXGC0037223 kaempferol 5-O-beta-L-glucopyranoside C21H20O11 ZSDLSQASILNAAH-YGXKTJSJSA-N OC[C@@H]1O[C@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2ccc(cc2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)31-12-6-10(24)5-11-14(12)16(26)18(28)20(30-11)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m0/s1 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 72551435 BXGC0037224 Dichloroacetic Acid C2H2Cl2O2 JXTHNDFMNIQAHM-UHFFFAOYSA-N ClC(C(=O)O)Cl InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) 2,2-dichloroacetic acid 127.94 6597 DB08809 TF4 227588 CHEMBL13960 BXGC0037225 n.a C23H24O7 VPNBQMUAQMFCCW-KRWDZBQOSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)cc2c1C[C@H](O)C(O2)(C)C)C InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3/t17-/m0/s1 412.15 BXGC0037226 n.a C33H42O11 VXLLVGCAWRWNCI-RBGVSJBOSA-N C=C[C@]1(C)C[C@H](O)[C@@H]2[C@](C1=O)(O)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)C)[C@@H](C1(C)C)OC(=O)C InChI=1S/C33H42O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,21-27,37,40H,1,15-16H2,2-8H3/t21-,22+,23-,24+,25-,26-,27+,31+,32+,33+/m0/s1 614.27 BXGC0037227 n.a C29H48O OSELKOCHBMDKEJ-RWNNUNLGSA-N C/C=C(/C(C)C)\CC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24-,25+,26+,27+,28-,29-/m1/s1 412.37 BXGC0037228 4'-O-Methyldiplacone C26H30O6 FVUVHWPNLPHERN-SICWBLJQSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-19(27)13-24-25(26(18)30)21(29)14-23(32-24)17-9-11-22(31-4)20(28)12-17/h6,8-9,11-13,23,27-28,30H,5,7,10,14H2,1-4H3/b16-8+/t23-/m0/s1 (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 438.2 24854122 50380202 CHEMBL2011404 BXGC0037229 Blestritin C C36H34O6 MQWPGJIAXPPAMS-UHFFFAOYSA-N COc1cc(O)c(c(c1Cc1ccc(cc1)O)CCc1ccc(c(c1)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O InChI=1S/C36H34O6/c1-42-36-22-35(41)32(19-24-5-13-29(38)14-6-24)31(33(36)20-25-7-15-30(39)16-8-25)17-9-26-2-10-27(34(40)21-26)18-23-3-11-28(37)12-4-23/h2-8,10-16,21-22,37-41H,9,17-20H2,1H3 3-[2-[3-hydroxy-4-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol 562.24 101845673 BXGC0037230 25-O-acetylcimigenol-3-O-beta-D-xylopyranoside C37H58O10 NNFJPOSVDKIWPO-GEOUWNACSA-N CC(=O)OC([C@H]1O[C@@]23O[C@@H]1C[C@H]([C@@H]2[C@@]1([C@]([C@H]3O)(C)[C@@H]2CC[C@@H]3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C)(C)C InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-, 662.4 91826996 BXGC0037231 Rhazimanine C21H26N2O3 RGXKJLTVROJBKZ-GAGMJKAUSA-N COC(=O)[C@H]([C@H]1C[C@H]2N(C/C/1=C\C)CCc1c2[nH]c2c1cccc2)CO InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3+/t16-,17-,19+/m0/s1 methyl (2R)-2-[(2R,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate 354.19 14109838 BXGC0037232 Tetrahydropalmatrubine C20H23NO4 DKBYSDUFSXFXMP-INIZCTEOSA-N COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(O)c(cc1)OC InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol 341.16 11282465 50429053 CHEMBL522746 BXGC0037233 eremopetasidione C14H20O3 ZKOZDFWTXYIUDZ-LGYCOIBBSA-N O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)C=C(C(=O)C2)C(=O)C InChI=1S/C14H20O3/c1-8-12(16)5-4-10-6-13(17)11(9(2)15)7-14(8,10)3/h7-8,10,12,16H,4-6H2,1-3H3/t8-,10+,12-,14+/m0/s1 (4aR,5R,6S,8aR)-3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one 236.14 10354107 BXGC0037234 n.a C29H26Br6N4O11 JGGJQFOWZXXRKT-SZHIHXENSA-N O[C@@H](COc1c(Br)cc(cc1Br)[C@H](CN=C([C@H]1C=NO[C@@]21C=C(Br)C(=O)[C@@H]([C@@H]2O)Br)O)O)CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=O)[C@@H]([C@@H]2O)Br InChI=1S/C29H26Br6N4O11/c30-13-1-10(18(41)8-37-26(46)12-7-38-50-29(12)4-16(33)22(43)20(35)25(29)45)2-14(31)23(13)48-9-11(40)6-36-27(47)17-5-28(49-39-17)3-15(32)21(42)19(34)24(28)44/h1-4,7,11-12,18-20,24-25,40-41,44-45H,5-6,8-9H2,(H,36,47)(H,37,46)/t11-,12 1079.67 BXGC0037235 THIAZOLIDINE C3H7NS OGYGFUAIIOPWQD-UHFFFAOYSA-N C1NCCS1 InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2 89.03 10444 50357214 CHEMBL1916078 BXGC0037236 Dactyloxene D C15H24O BYFHCTPWRGQRAG-TUVASFSCSA-N C=C[C@]1(C)CC[C@H]2[C@](O1)(C)[C@H](C)CCC2=C InChI=1S/C15H24O/c1-6-14(4)10-9-13-11(2)7-8-12(3)15(13,5)16-14/h6,12-13H,1-2,7-10H2,3-5H3/t12-,13-,14-,15+/m1/s1 (2S,4aR,8R,8aS)-2-ethenyl-2,8,8a-trimethyl-5-methylidene-3,4,4a,6,7,8-hexahydrochromene 220.18 21773084 BXGC0037237 n.a C32H42O15 HLZQXVVKGNJRRF-DYPPXPMASA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H]([C@@H]3C(=O)C=C(C)C)OC(=O)C5)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O15/c1-11(2)6-13(34)18-19-12(3)24(47-28-22(39)21(38)20(37)15(9-33)45-28)14(35)8-30(19,4)25-23(40)26(41)32(29(42)43-5)16-7-17(36)46-27(18)31(16,25)10-44-32/h6,15-16,18-23,25-28,33,37-41H,7-10H2,1-5H3/t15-,16-,18-,19-,20-,21+,22-,23-,25-,26+, 666.25 BXGC0037238 Canadalin C21H23NO5 ROAHDZJDHGLGBA-UHFFFAOYSA-N O=Cc1c(ccc(c1OC)OC)CC1N(C)CCc2c1cc1OCOc1c2 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(22)8-13-4-5-18(24-2)21(25-3)16(13)11-23/h4-5,9-11,17H,6-8,12H2,1-3H3 2,3-dimethoxy-6-[(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]benzaldehyde 369.16 321459 CHEMBL1968299 BXGC0037239 trans-Verbenol C10H16O WONIGEXYPVIKFS-VGMNWLOBSA-N CC1=C[C@H](O)[C@@H]2C[C@H]1C2(C)C InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m1/s1 (1R,2S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol 152.12 89664 BXGC0037240 1,3-DIMETHYLADAMANTANE C12H20 CWNOIUTVJRWADX-UHFFFAOYSA-N CC12CC3CC(C1)CC(C2)(C3)C InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3 1,3-dimethyladamantane 164.16 12800 BXGC0037241 n.a C16H19Br2ClO2 XPMLCFUIUABHBX-PTGGGGIISA-N BrC=C=C[C@@H]1/C=C/[C@H](Cl)CC2=CC[C@@H]([C@]([C@@H](O1)C)(C)O2)Br InChI=1S/C16H19Br2ClO2/c1-11-16(2)15(18)8-7-14(21-16)10-12(19)5-6-13(20-11)4-3-9-17/h4-7,9,11-13,15H,8,10H2,1-2H3/b6-5+/t3-,11+,12+,13-,15+,16-/m1/s1 435.94 BXGC0037242 Homoarginine C7H16N4O2 QUOGESRFPZDMMT-YFKPBYRVSA-N NC(=N)NCCCC[C@@H](C(=O)O)N InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid 188.13 9085 DB03974 HRG 50309588 CHEMBL589752 BXGC0037243 Coronaridine Hydroxyindolenine C21H26N2O3 PEBWIYPIKTWOBT-XPZFDQFCSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)C1=Nc2c([C@@]1(CC3)O)cccc2 InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(24)26-2)17(14)23(12-13)9-8-21(25)15-6-4-5-7-16(15)22-18(20)21/h4-7,13-14,17,25H,3,8-12H2,1-2H3/t13-,14-,17-,20-,21+/m0/s1 354.19 14061706 50378855 CHEMBL184480 BXGC0037244 GRANDILOBATIN D C20H32O2 KECRMPBXABTDAG-OKTAHGQMSA-N C[C@H]1CC/C(=C\C=C(/C)\CC/C=C(/CC(=O)C1)\C)/C(O)(C)C InChI=1S/C20H32O2/c1-15-7-6-8-16(2)13-19(21)14-17(3)10-12-18(11-9-15)20(4,5)22/h8-9,11,17,22H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+,18-11+/t17-/m0/s1 304.24 44585760 CHEMBL505373 BXGC0037245 n.a C32H50O5 SFSFDBPTPLSWRM-JWHOUWLXSA-N CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2C[C@H](O)[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)C)C InChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3/t20-,21-,22-,23+,24+,28+,29-,30+,31+,32-/m1/s1 514.37 BXGC0037246 NC-3B C9H10O4 VPYMCXHMAIDUNK-UHFFFAOYSA-N Cc1c(O)c(O)c(c2c1COC2)O InChI=1S/C9H10O4/c1-4-5-2-13-3-6(5)8(11)9(12)7(4)10/h10-12H,2-3H2,1H3 7-methyl-1,3-dihydro-2-benzofuran-4,5,6-triol 182.06 10845133 CHEMBL4170170 BXGC0037247 Brevifoliol C31H40O9 VWGCDYGRSUJYGJ-AYQFJZDISA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C2=C(C)[C@H](C[C@]2(CC2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)O)C(O)(C)C)O InChI=1S/C31H40O9/c1-16-21-14-31(29(5,6)37)15-23(35)17(2)25(31)26(40-28(36)20-11-9-8-10-12-20)27(39-19(4)33)30(21,7)24(13-22(16)34)38-18(3)32/h8-12,21-24,26-27,34-35,37H,1,13-15H2,2-7H3/t21?,22-,23-,24-,26+,27-,30-,31-/m0/s1 [(2S,4R,5R,5aS,6S,8S,10aS)-5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate 556.27 9937603 BXGC0037248 (4aS)-5beta-Ethenyl-6alpha-[6-O-[2-hydroxy-3-(beta-D-glucopyranosyloxy)benzoyl]-beta-D-glucopyranosyloxy]-4,4aalpha,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one C29H36O17 MSGQZIQHABSCGP-HKUJKWCKSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](COC(=O)c2cccc(c2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H36O17/c1-2-11-12-6-7-40-26(39)14(12)9-42-27(11)46-29-24(37)22(35)20(33)17(45-29)10-41-25(38)13-4-3-5-15(18(13)31)43-28-23(36)21(34)19(32)16(8-30)44-28/h2-5,9,11-12,16-17,19-24,27-37H,1,6-8,10H2/t11-,12+,16-,17-,19-,20-,21+,22+,23-,24-,27+,28- [(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 656.2 49802965 BXGC0037249 n.a C20H28O2 RZYJVISOEJBOKP-DGWIIEBVSA-N O=C1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC(=O)[C@]3(C[C@]1(CC2)C=C3)C InChI=1S/C20H28O2/c1-17(2)10-13(21)11-19(4)14(17)5-6-20-8-7-18(3,12-20)16(22)9-15(19)20/h7-8,14-15H,5-6,9-12H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1 300.21 BXGC0037250 n.a C14H16O3 CKJJQJLXFWVISP-SGMGOOAPSA-N O=C1O[C@H]([C@]2([C@H]1C(=CCC2)C)C)c1cocc1 InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h4-5,7-8,11-12H,3,6H2,1-2H3/t11-,12-,14+/m0/s1 232.11 BXGC0037251 2-methoxy-9,10-dihydrophenanthrene-4,5-diol C15H14O3 KQMGXHNRKZYDEK-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCc1c2c(O)ccc1 InChI=1S/C15H14O3/c1-18-11-7-10-6-5-9-3-2-4-12(16)14(9)15(10)13(17)8-11/h2-4,7-8,16-17H,5-6H2,1H3 2-methoxy-9,10-dihydrophenanthrene-4,5-diol 242.09 11506999 CHEMBL254186 BXGC0037252 n.a C36H56O11 YOPIULPSXNFAEW-IRMKURABSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]2(CC[C@@H](C(=O)C)C)CC[C@@]3(C(=C2)C=C[C@H]2[C@@]3(C)CC[C@H]3[C@]2(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O11/c1-19(20(2)39)9-12-36(31(45)47-30-28(43)27(42)26(41)23(17-37)46-30)14-13-34(5)21(15-36)7-8-25-32(3)16-22(40)29(44)33(4,18-38)24(32)10-11-35(25,34)6/h7-8,15,19,22-30,37-38,40-44H,9-14,16-18H2,1-6H3/t19-,22+,23+,24-,25+,26+,27-,28+,29-,30 664.38 BXGC0037253 secoisolariciresinol diglucoside C32H46O16 SBVBJPHMDABKJV-PGCJWIIOSA-N OC[C@H]1O[C@@H](OC[C@@H]([C@@H](Cc2ccc(c(c2)OC)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32 (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 686.28 9917980 CHEMBL2425486 BXGC0037254 Gancaonin H C25H24O6 CCUZOQMNQONIMX-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1cc(O)c2c(c1)C=CC(O2)(C)C)C InChI=1S/C25H24O6/c1-13(2)5-6-16-18(26)11-20-21(22(16)28)23(29)17(12-30-20)15-9-14-7-8-25(3,4)31-24(14)19(27)10-15/h5,7-12,26-28H,6H2,1-4H3 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)chromen-4-one 420.16 5481949 CHEMBL4088099 BXGC0037255 n.a C28H48O2 WZCMRXPXXPZBOE-ZLSIYFNSSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@H]1Cc2cc(O)c(c(c2O[C@H]1C)C)C InChI=1S/C28H48O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-25-17-26-18-27(29)22(5)23(6)28(26)30-24(25)7/h18-21,24-25,29H,8-17H2,1-7H3/t20-,21-,24+,25+/m1/s1 416.37 BXGC0037256 mustelan C5H10S OJMSFYDWZDKGJI-UHFFFAOYSA-N CC1(C)CCS1 InChI=1S/C5H10S/c1-5(2)3-4-6-5/h3-4H2,1-2H3 2,2-dimethylthietane 102.05 171401 BXGC0037257 Isoorientin C21H20O11 ODBRNZZJSYPIDI-AKCZXNEISA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14?,17-,19+,20?,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 448.1 44257906 BXGC0037258 Glycyrrhizic Acid C42H62O16 LPLVUJXQOOQHMX-QWBHMCJMSA-K O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)[O-])O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)[O-])C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyo 819.38 5460305 BXGC0037259 AIDS181896 C29H48O2 IWNCBADONFSAAW-GZUVQALYSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28-,29-/m1/s1 (6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 428.37 9867274 BXGC0037260 n.a C20H18O9 ASMYXLDPYBVDFS-FCDRMGDPSA-N O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O InChI=1S/C20H18O9/c21-10-3-1-9(2-4-10)15-7-13(23)17-12(22)5-11(6-16(17)29-15)28-20-19(26)18(25)14(24)8-27-20/h1-7,14,18-22,24-26H,8H2/t14-,18-,19+,20+/m1/s1 402.1 BXGC0037261 n.a C27H30O14 LYKXPTCUGPKDQL-FLPYCHHVSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 578.16 BXGC0037262 Rehmapicroside C16H26O8 ITYUWPGZACWPPQ-QLDIZCGWSA-N OC[C@H]1O[C@@H](O[C@@H]2CCC(C(=C2C)C(=O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O8/c1-7-8(4-5-16(2,3)10(7)14(21)22)23-15-13(20)12(19)11(18)9(6-17)24-15/h8-9,11-13,15,17-20H,4-6H2,1-3H3,(H,21,22)/t8-,9-,11-,12+,13-,15-/m1/s1 (3R)-2,6,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylic acid 346.16 21637711 BXGC0037263 6-hydroxy-indan-4-carbaldehyde C10H10O2 SKBQQCVQPDIEEL-UHFFFAOYSA-N O=Cc1cc(O)cc2c1CCC2 InChI=1S/C10H10O2/c11-6-8-5-9(12)4-7-2-1-3-10(7)8/h4-6,12H,1-3H2 6-hydroxy-2,3-dihydro-1H-indene-4-carbaldehyde 162.07 24901151 BXGC0037264 1,3-Dioxan-5-ol C4H8O3 VCKSNYNNVSOWEE-UHFFFAOYSA-N OC1COCOC1 InChI=1S/C4H8O3/c5-4-1-6-3-7-2-4/h4-5H,1-3H2 1,3-dioxan-5-ol 104.05 78475 BXGC0037265 (R)-Corytenchine C20H23NO4 ZMCOANUSZBGLSK-MRXNPFEDSA-N COc1cc2CN3CCc4c([C@H]3Cc2cc1O)cc(c(c4)OC)OC InChI=1S/C20H23NO4/c1-23-18-9-14-11-21-5-4-12-8-19(24-2)20(25-3)10-15(12)16(21)6-13(14)7-17(18)22/h7-10,16,22H,4-6,11H2,1-3H3/t16-/m1/s1 (13aR)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol 341.16 101503694 BXGC0037266 Cryptomerin B C32H22O10 XLXOFHHXAZAIHM-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)OC InChI=1S/C32H22O10/c1-38-19-7-3-16(4-8-19)25-14-23(36)30-27(42-25)15-28(39-2)32(31(30)37)40-20-9-5-17(6-10-20)24-13-22(35)29-21(34)11-18(33)12-26(29)41-24/h3-15,33-34,37H,1-2H3 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 566.12 5316145 BXGC0037267 decanoate C10H20O2 GHVNFZFCNZKVNT-UHFFFAOYSA-M CCCCCCCCCC(=O)[O-] InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1 decanoate 171.14 4678093 23433 BXGC0037268 16462-44-5 C12H22O11 GUBGYTABKSRVRQ-AEDSEYDFSA-N OC[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12-/m0/s1 (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 46936190 BXGC0037269 Mildbone C20H20O5 QCBCPALLWXTPLW-SFHVURJKSA-N O=C1C[C@H](Oc2c1ccc1c2CCC(O1)(C)C)c1ccc(c(c1)O)O InChI=1S/C20H20O5/c1-20(2)8-7-13-17(25-20)6-4-12-15(22)10-18(24-19(12)13)11-3-5-14(21)16(23)9-11/h3-6,9,18,21,23H,7-8,10H2,1-2H3/t18-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one 340.13 57338626 BXGC0037270 n.a C27H28O12 WJMFSFUCOBSEQN-APGBAHOHSA-N O[C@@H]1[C@@H](OOc2cc(/C=C/C(=O)C)ccc2O)C[C@](C[C@@H]1OOc1cc(/C=C/C(=O)C)ccc1O)(O)C(=O)O InChI=1S/C27H28O12/c1-15(28)3-5-17-7-9-19(30)21(11-17)36-38-23-13-27(35,26(33)34)14-24(25(23)32)39-37-22-12-18(6-4-16(2)29)8-10-20(22)31/h3-12,23-25,30-32,35H,13-14H2,1-2H3,(H,33,34)/b5-3+,6-4+/t23-,24-,25-,27-/m0/s1 544.16 BXGC0037271 Hirsutin C30H36O17 TVLYGBFZDPPZFR-VKVFTPSKSA-O COc1cc(O[C@@H]2OC(C[OH2+])[C@H]([C@@H](C2O)O)O)c2c(c1)OC(=C1C=C(OC)C(=O)C(=C1)OC)C(=C2)O[C@@H]1OC(CO)[C@H](C(C1O)O)O InChI=1S/C30H36O17/c1-40-12-6-14-13(15(7-12)44-29-26(38)24(36)22(34)19(9-31)46-29)8-18(45-30-27(39)25(37)23(35)20(10-32)47-30)28(43-14)11-4-16(41-2)21(33)17(5-11)42-3/h4-8,19-20,22-27,29-32,34-39H,9-10H2,1-3H3/p+1/t19?,20?,22-,23-,24+,25?,26?,27?,29-,30-/ (2S,4S,5S)-2-[2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 669.2 44257021 BXGC0037272 ptaquiloside C20H30O8 GPHSJPVUEZFIDE-YITBWLPSSA-N OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16+,17+,18+,20-/m1/s1 398.19 13962856 BXGC0037273 n.a C20H34O QJEFVGHQTVXCQD-ZIZYVJQNSA-N CC(=CCC[C@@H]([C@H]1CC/C(=C/CC[C@@](/C=C/1)(C)O)/C)C)C InChI=1S/C20H34O/c1-16(2)8-6-10-18(4)19-12-11-17(3)9-7-14-20(5,21)15-13-19/h8-9,13,15,18-19,21H,6-7,10-12,14H2,1-5H3/b15-13+,17-9+/t18-,19-,20+/m0/s1 290.26 BXGC0037274 (+)-Alpha-Tocopheryl Succinate C33H54O5 IELOKBJPULMYRW-NJQVLOCASA-N C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid 530.4 20353 DB14001 CHEMBL81421 BXGC0037275 luteolin C15H10O6 IQPNAANSBPBGFQ-UHFFFAOYSA-M [O-]c1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenolate 285.04 25201972 BXGC0037276 n.a C15H23NO5 NFDQYBUVHVRNNY-VATFKXGISA-N OC1=NC(=O)CC(C1)C[C@H]([C@@H]1C[C@](C)(O)C[C@@H](C1=O)C)O InChI=1S/C15H23NO5/c1-8-6-15(2,21)7-10(14(8)20)11(17)3-9-4-12(18)16-13(19)5-9/h8-11,17,21H,3-7H2,1-2H3,(H,16,18,19)/t8-,10-,11+,15+/m0/s1 4-[(2R)-2-hydroxy-2-[(1S,3S,5R)-5-hydroxy-3,5-dimethyl-2-oxocyclohexyl]ethyl]piperidine-2,6-dione 297.16 44715363 BXGC0037277 n.a C32H24O10 PRQOAOFOMFGZJS-HSZRJFAPSA-N COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1c1c(O)cc2c(c1O)C(=O)C[C@@H](O2)c1ccc(cc1)O)O InChI=1S/C32H24O10/c1-39-18-9-5-16(6-10-18)32-29(31(38)26-20(34)11-19(40-2)12-24(26)42-32)28-22(36)14-25-27(30(28)37)21(35)13-23(41-25)15-3-7-17(33)8-4-15/h3-12,14,23,33-34,36-37H,13H2,1-2H3/t23-/m1/s1 568.14 BXGC0037278 Reiniose A C34H42O18 RMMOWCORPSHKBI-SBUMPALASA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H42O18/c1-44-20-11-17(5-8-19(20)37)6-9-25(38)48-15-24-27(40)29(42)30(43)33(49-24)52-34(16-36)32(28(41)23(14-35)51-34)50-26(39)10-7-18-12-21(45-2)31(47-4)22(13-18)46-3/h5-13,23-24,27-30,32-33,35-37,40-43H,14-16H2,1-4H3/b9-6+,10-7+/t23-,24-,27-, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 738.24 11765531 BXGC0037279 6 beta-galactinol C12H22O11 VCWMRQDBPZKXKG-PQZJXPOASA-N OC[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9-,10-,11?,12-/m1/s1 (1R,2S,4R,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol 342.12 10914822 BXGC0037280 dimethylpropiothetin C5H10O2S DFPOZTRSOAQFIK-UHFFFAOYSA-O C[S+](CCC(=O)O)C InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1 2-carboxyethyl(dimethyl)sulfanium 135.05 23737 BXGC0037281 n.a C27H56O AXIUITXPKVUQFF-HHHXNRCGSA-N CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCC)O InChI=1S/C27H56O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-26-27(28)25-23-21-8-6-4-2/h27-28H,3-26H2,1-2H3/t27-/m1/s1 396.43 BXGC0037282 2-Pentadecanol C15H32O ALVGHPMGQNBJRC-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)C InChI=1S/C15H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h15-16H,3-14H2,1-2H3 pentadecan-2-ol 228.25 96687 BXGC0037283 n.a C52H82O22 JGWOUOSRJOOXAL-NLMLXEADSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)32(58)26(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-40(73-43-35(61)31(57)25(55)21-68-43)38(37(63)39(72-45)41(64)65)71-42-34(60)30(56)24(54)20-6 1058.53 BXGC0037284 (1R,5R,6R,6aS,7S,9aR)-1,5,7-Tris(4-hydroxyphenyl)-6-[(2R,3R)-2-(4-hydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydrobenzofuran-4-yl]-8,9-(1,3-dihydroxy-2-butene-1,4-diylidene)-6,6a,7,8,9,9a-hexahydro-5H-2-oxa-1H-cyclohepta[jkl]-as-indacene-4-ol C56H42O12 PXUKGIXMZKRNMI-NUQILMSPSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc3c4c2[C@@H]([C@H]1c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O)[C@@H](c1ccc(cc1)O)c1c([C@H]4[C@@H](O3)c2ccc(cc2)O)cc(cc1O)O InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-45(26-3-11-31(58)12-4-26)49(53(44)54(51)52)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-2 906.27 21606287 BXGC0037285 cyperotundone C15H22O GIGKXOAUYMWORB-UHFFFAOYSA-N O=C1CC23C(=C1C)CC(C3(C)C)CCC2C InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3 218.17 12308614 BXGC0037286 Pachydictyol A C20H32O KFIZBQZEEKZCAT-RBUQIHAASA-N CC(=CCC[C@H]([C@@H]1CCC(=C)[C@H]2[C@H]([C@@H]1O)C(=CC2)C)C)C InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)18-12-9-15(4)17-11-10-16(5)19(17)20(18)21/h7,10,14,17-21H,4,6,8-9,11-12H2,1-3,5H3/t14-,17+,18+,19-,20-/m1/s1 (3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol 288.25 122837 CHEMBL1652216 BXGC0037287 4-METHYLNONANE C10H22 IALRSQMWHFKJJA-UHFFFAOYSA-N CCCCCC(CCC)C InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3 4-methylnonane 142.17 28455 BXGC0037288 Silychristin C25H22O10 BMLIIPOXVWESJG-LMBCONBSSA-N OC[C@@H]1c2cc(cc(c2O[C@H]1c1ccc(c(c1)OC)O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 (2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one 482.12 441764 CHEMBL130493 BXGC0037289 tenuifolide A C32H58O3 RXXMEENDMWGIGU-JHDDAZIHSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/1\C(=O)OC(=C)[C@H]1O InChI=1S/C32H58O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31(33)29(2)35-32(30)34/h28,31,33H,2-27H2,1H3/b30-28-/t31-/m1/s1 (3Z,4S)-3-heptacosylidene-4-hydroxy-5-methylideneoxolan-2-one 490.44 44557419 CHEMBL1077732 BXGC0037290 n.a C52H86O23 NERCPYVYIFBIHU-VVVLOEOFSA-N OC[C@@H]1O[C@H](OC[C@]([C@@H]2CC[C@@]3([C@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@@]2(C=O)CC[C@H](C3(C)C)O[C@@H]2OC[C@@H]([C@H]([C@H]2O[C@H]2O[C@H](C)[C@H]([C@H]([C@@H]2O)O)O)O[C@@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O)C)(C/C=C/C(OO)(C)C)O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C52H86O23/c1-24-33(57)36(60)40(64)45(70-24)74-42-41(73-43-38(62)34(58)27(55)20-67-43)28(56)21-68-46(42)72-32-13-18-51(22-54)30(48(32,4)5)12-17-50(7)31(51)10-9-25-26(11-16-49(25,50)6)52(65,15-8-14-47(2,3)75-66)23-69-44-39(63)37(61)35(59)29(19-53)7 1078.56 BXGC0037291 12-O-methylcurine C37H40N2O6 MYHQIVSWYXBWOC-FQLXRVMXSA-N COc1ccc2cc1Oc1cc3c(cc1OC)CCN([C@@H]3Cc1ccc(Oc3c4[C@@H](C2)N(C)CCc4cc(c3O)OC)cc1)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1 608.29 16637550 CHEMBL454476 BXGC0037292 Kaurenoic Acid Methyl Ester C21H32O2 DWTRNJFPDXIFSY-YXEXTMMPSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C InChI=1S/C21H32O2/c1-14-12-21-11-8-16-19(2,17(21)7-6-15(14)13-21)9-5-10-20(16,3)18(22)23-4/h15-17H,1,5-13H2,2-4H3/t15-,16+,17+,19-,20-,21-/m1/s1 316.24 5742847 CHEMBL485999 BXGC0037293 trapezifolixanthone C23H22O5 YWHROXVOOAEFOY-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)cccc1c2=O)O)C InChI=1S/C23H22O5/c1-12(2)8-9-15-20-14(10-11-23(3,4)28-20)19(26)17-18(25)13-6-5-7-16(24)21(13)27-22(15)17/h5-8,10-11,24,26H,9H2,1-4H3 5,10-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 378.15 188341 BXGC0037294 n.a C25H36O5 ZCZKJKIOPWIFME-MSLVPRIHSA-N O=C/C/1=C/C[C@@](C)(C/C=C/C(O)(C)C)/C=C/[C@@H]([C@@]2([C@@H](CC1)O2)C)OC(=O)C=C(C)C InChI=1S/C25H36O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-17,20-21,28H,8-9,13-14H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m0/s1 416.26 BXGC0037295 muricin F C35H62O7 DMJPRIIHIZGOBN-PPKLRGOSSA-N CCCCC(C(C/C=C\CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H62O7/c1-3-4-20-31(37)32(38)21-16-13-17-22-33(39)34-24-23-30(42-34)19-15-12-10-8-6-5-7-9-11-14-18-29(36)26-28-25-27(2)41-35(28)40/h13,16,25,27,29-34,36-39H,3-12,14-15,17-24,26H2,1-2H3/b16-13-/t27-,29+,30+,31?,32?,33-,34-/m0/s1 (2S)-4-[(2R)-2-hydroxy-14-[(2R,5S)-5-[(Z,1S)-1,7,8-trihydroxydodec-4-enyl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one 594.45 11813992 CHEMBL460494 BXGC0037296 Palustroside C27H30O15 IXWDYBPIGZKUPJ-MUCJXJSVSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O15/c1-37-16-3-2-10(4-12(16)28)17-7-14(30)20-13(29)5-11(6-18(20)41-17)40-27-25(36)23(34)22(33)19(42-27)9-39-26-24(35)21(32)15(31)8-38-26/h2-7,15,19,21-29,31-36H,8-9H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 6325773 BXGC0037297 aceroside B2 C25H32O8 JTRDCQXYJNZURE-BVLUCXKNSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)CCCC[C@@H](CC3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-19-12-8-16-5-9-17(27)4-2-1-3-15-6-10-18(11-7-15)31-20(19)13-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21+,22+,23-,24+,25+/m0/s1 460.21 11015986 BXGC0037298 n.a C19H19NO5 NXKGXYXKEYAJTA-SXGZJXTBSA-N COc1cc2C[C@@H]3c4cc5OCOc5cc4C[C@H](c2cc1O)N3(=O)C InChI=1S/C19H19NO5/c1-20(22)14-4-11-6-18-19(25-9-24-18)8-13(11)15(20)3-10-5-17(23-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-,20+/m1/s1 341.13 BXGC0037299 (1R)-1alpha-(3-Hydroxy-4-methoxyphenyl)-4alpha-[3-methoxy-4-(beta-D-glucopyranosyloxy)phenyl]-3aalpha,4,6,6aalpha-tetrahydro-1H,3H-furo[3,4-c]furan C26H32O11 BZPIKZWNIVAFRW-JKUDBEEXSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-32-17-5-3-12(7-16(17)28)24-14-10-35-25(15(14)11-34-24)13-4-6-18(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 520.19 44559931 CHEMBL517096 BXGC0037300 12-epi-11-dehydroklaineanone C20H26O6 JFBCRMVSRHYIIU-DTKMSXEDSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)[C@@H](C3=O)O)C)C)O)C InChI=1S/C20H26O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h5,9-11,13,15,17-18,23,25H,6-7H2,1-4H3/t9-,10+,11+,13-,15+,17+,18-,19-,20+/m1/s1 362.17 10992082 BXGC0037301 Silymonin C25H22O9 LNLXUVRWFZAUFM-KNQGUNCGSA-N COc1cc(ccc1O)C1C2CO[C@@]3(C2C=C(C1C3=O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)O InChI=1S/C25H22O9/c1-32-19-4-10(2-3-15(19)27)21-13-9-33-25(31)14(13)7-12(22(21)24(25)30)18-8-17(29)23-16(28)5-11(26)6-20(23)34-18/h2-7,13-14,18,21-22,26-28,31H,8-9H2,1H3/t13?,14?,18-,21?,22?,25+/m0/s1 466.13 42608131 BXGC0037302 4'-Senecioyl khellactone C20H22O5 IOKVJVAYQLIWKH-UHFFFAOYSA-N CC(=CC(=C)OC1c2c(ccc3c2oc(=O)cc3)OC(C1O)(C)C)C InChI=1S/C20H22O5/c1-11(2)10-12(3)23-18-16-14(25-20(4,5)19(18)22)8-6-13-7-9-15(21)24-17(13)16/h6-10,18-19,22H,3H2,1-2,4-5H3 9-hydroxy-8,8-dimethyl-10-(4-methylpenta-1,3-dien-2-yloxy)-9,10-dihydropyrano[2,3-f]chromen-2-one 342.15 511785 BXGC0037303 Sapindoside B C46H74O16 IAGSHEHQJJTLLR-ZVJBVSNOSA-N OC[C@]1(C)C(CCC2(C1CCC1(C2CC=C2[C@@]1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H (6aS,9R)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropic 882.5 10102176 BXGC0037304 n.a C36H40O10 JGBMYUCMAGCHPH-DDWORRJFSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)29(46-31(41)22-16-12-9-13-17-22)26(28(35)39)45-30(40)21-14-10-8-11-15-21/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25+,26+,27+,28-,29+,34-,35-,36-/m0/s1 632.26 BXGC0037305 Ligraminol C C23H28O6 PYVVKTYHVHGNMI-ZJTDORCHSA-N C/C=C\c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)OC(=O)C)C InChI=1S/C23H28O6/c1-7-8-17-9-11-20(21(13-17)26-5)28-15(2)23(29-16(3)24)18-10-12-19(25-4)22(14-18)27-6/h7-15,23H,1-6H3/b8-7-/t15-,23+/m1/s1 [(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl] acetate 400.19 56599265 CHEMBL1928003 BXGC0037306 Dubinidine C15H17NO4 NETGEQWGGLFVRL-UHFFFAOYSA-N COc1c2CC(Oc2nc2c1cccc2)C(CO)(O)C InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 2-(4-methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl)propane-1,2-diol 275.12 442897 CHEMBL1255737 BXGC0037307 Kuromatsuene C15H24 PDSNLYSELAIEBU-PQNSMMMDSA-N C=C1C2CC[C@@H]3[C@]1(C)CCCC(C23)(C)C InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11?,12-,13?,15+/m0/s1 204.19 10137 BXGC0037308 garcihombronane H C30H48O4 GBEVCPIJOYQRAL-DHEFQOKPSA-N C/C(=C\CC[C@H]([C@]1(C)CC[C@@]2(C1=CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)O)C)C)/C(=O)O InChI=1S/C30H48O4/c1-19(25(32)33)9-8-10-20(2)27(5)17-18-28(6)22(27)13-16-30(34)23(28)12-11-21-26(3,4)24(31)14-15-29(21,30)7/h9,13,20-21,23-24,31,34H,8,10-12,14-18H2,1-7H3,(H,32,33)/b19-9+/t20-,21+,23+,24-,27+,28-,29+,30-/m1/s1 (E,6R)-6-[(3R,5S,8S,9R,10S,14S,17S)-3,9-dihydroxy-4,4,10,14,17-pentamethyl-1,2,3,5,6,7,8,11,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid 472.36 44559182 CHEMBL470245 BXGC0037309 DIHYDROMORIN C15H12O7 QIWOFDHUQPJCJF-UHFFFAOYSA-N Oc1ccc(c(c1)O)C1Oc2cc(O)cc(c2C(=O)C1O)O InChI=1S/C15H12O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,14-19,21H 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 362637 CHEMBL465073 BXGC0037310 capillartemisin B C19H24O4 HEFPIIHDRLNTDN-ZCVOOGJLSA-N OC/C(=C\Cc1cc(/C=C/C(=O)O)cc(c1O)CC=C(C)C)/C InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5- (E)-3-[4-hydroxy-3-[(Z)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid 316.17 6439716 BXGC0037311 Apigenin-7-O-Beta-D-Glucuronide Methyl Ester C22H20O11 XXKIWCKZQFBXIR-SXFAUFNYSA-N COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-8,17-20,22-24,26-28H,1H3/t17-,18-,19+,20-,22+/m0/s1 methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate 460.1 13844658 50251270 CHEMBL464868 BXGC0037312 7-Desacetylkhivorin C30H40O9 MRMHZWKIOFZZID-OANIJQLWSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1([C@@H](C2)O)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C InChI=1S/C30H40O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19+,20-,21-,22+,23+,24-,27+,28-,29+,30-/m1/s1 544.27 46878933 CHEMBL1075851 BXGC0037313 gypenoside IX C47H80O17 ZTQSADJAYQOCDD-HUGMCNGHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7 916.54 46887681 50317535 BXGC0037314 Gentiopicroside tetraacetate C24H28O13 DQTBHYIUQDHMTL-MEKIBXELSA-N C=CC1C(OC=C2C1=CCOC2=O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C24H28O13/c1-6-15-16-7-8-30-22(29)17(16)9-32-23(15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)18(36-24)10-31-11(2)25/h6-7,9,15,18-21,23-24H,1,8,10H2,2-5H3/t15?,18-,19-,20+,21-,23?,24+/m1/s1 [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]oxan-2-yl]methyl acetate 524.15 114428 BXGC0037315 (R)-7-Phenyl-4,6-heptadiyne-1,2-diol C13H12O2 BPHYVBORYLOYDN-CYBMUJFWSA-N OC[C@@H](CC#CC#Cc1ccccc1)O InChI=1S/C13H12O2/c14-11-13(15)10-6-2-5-9-12-7-3-1-4-8-12/h1,3-4,7-8,13-15H,10-11H2/t13-/m1/s1 (2R)-7-phenylhepta-4,6-diyne-1,2-diol 200.08 101808987 BXGC0037316 Punicalagin C48H28O30 ZJVUMAFASBFUBG-JQIYSYFTSA-N OC1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3- 1084.07 44567213 BXGC0037317 3,4-DIMETHOXYCINNAMIC ACID C11H12O4 HJBWJAPEBGSQPR-UHFFFAOYSA-N COc1cc(C=CC(=O)O)ccc1OC InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13) 3-(3,4-dimethoxyphenyl)prop-2-enoic acid 208.07 16848 BXGC0037318 Viminalol C30H50O FSLPMRQHCOLESF-WYWZMYMISA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 (3S,4aR,6aR,6bS,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 426.39 10836206 BXGC0037319 Strongylophorine-8 C26H36O5 PRLHXGOJZIVTIS-VRRJBYJJSA-N Oc1ccc(c(c1)C[C@@H]1[C@@](C)(O)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CCC[C@]1(C)C(=O)OC3)O InChI=1S/C26H36O5/c1-23-11-7-20-24(2)9-4-10-26(20,15-31-22(24)29)19(23)8-12-25(3,30)21(23)14-16-13-17(27)5-6-18(16)28/h5-6,13,19-21,27-28,30H,4,7-12,14-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1 428.26 14564373 50115389 CHEMBL388381 BXGC0037320 n.a C20H30O2 RRYPRCLLARNSER-XTDQBWQRSA-N C=C[C@]1(C)CC[C@H]2C(=C1)[C@]1(C)CCC[C@@]([C@@H]1CC2)(C)C(=O)O InChI=1S/C20H30O2/c1-5-18(2)12-9-14-7-8-16-19(3,15(14)13-18)10-6-11-20(16,4)17(21)22/h5,13-14,16H,1,6-12H2,2-4H3,(H,21,22)/t14-,16+,18+,19-,20+/m0/s1 302.22 BXGC0037321 Shizukaol H C40H44O14 PHCXHKSHMYZRPK-WPCIVLODSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C=C(\C)/COC(=O)[C@H](CC(=O)OC1)O)[C@@H]1[C@H]2C1)C)/C InChI=1S/C40H44O14/c1-15-6-27(42)53-14-39(49)23-9-22(23)37(3)25(39)10-21-19(13-51-28(43)11-24(41)36(48)52-12-15)35(47)54-40(21)26(37)8-18-17-7-20(17)38(4)30(18)31(40)29(32(44)33(38)45)16(2)34(46)50-5/h6,17,20,22-26,31,33,41,45,49H,7-14H2,1-5H3/b15-6+,29-1 748.27 56659161 CHEMBL1811934 BXGC0037322 Dengibsin C14H10O4 BNLICISMBGNGFN-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)cccc1C2=O InChI=1S/C14H10O4/c1-18-11-6-7(15)5-9-13(11)12-8(14(9)17)3-2-4-10(12)16/h2-6,15-16H,1H3 2,5-dihydroxy-4-methoxyfluoren-9-one 242.06 10879298 BXGC0037323 n.a C26H28O15 UKNTYQKWEWJIOV-JEQMPJCPSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)C(=O)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O15/c27-8-26(35)9-37-25(23(26)34)36-7-17-20(31)21(32)22(33)24(41-17)40-12-2-3-13(14(28)6-12)19(30)18(29)11-1-4-15-16(5-11)39-10-38-15/h1-6,17,20-25,27-28,31-35H,7-10H2/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1 580.14 BXGC0037324 n.a C40H58O4 VYVRZLCAWAYCLN-HPTQLZOGSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(C)(C)C[C@H](C[C@]1(C)O)O)\C InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-35,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-, 602.43 BXGC0037325 Cyclohexyldichlorophosphine C6H11Cl2P MJEQIIGWDHUZJW-UHFFFAOYSA-N ClP(C1CCCCC1)Cl InChI=1S/C6H11Cl2P/c7-9(8)6-4-2-1-3-5-6/h6H,1-5H2 dichloro(cyclohexyl)phosphane 184 557869 BXGC0037326 (1S)-2-methylidene-5-propan-2-ylbicyclo[3.1.0]hexane C10H16 NDVASEGYNIMXJL-RGURZIINSA-N C=C1CCC2([C@H]1C2)C(C)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10?/m0/s1 (5S)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane 136.13 6429260 BXGC0037327 Fragilin C16H11ClO5 RTBAOFRCWWQFHB-UHFFFAOYSA-N COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1Cl)O)O InChI=1S/C16H11ClO5/c1-6-3-7-11(9(18)4-6)15(20)12-8(14(7)19)5-10(22-2)13(17)16(12)21/h3-5,18,21H,1-2H3 2-chloro-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione 318.03 15559331 BXGC0037328 n.a C14H15NO2 ACAYJUFAIJJELS-SDQBBNPISA-N COc1ccc2c(c1)N=C(/C/2=C\C=C(C)C)O InChI=1S/C14H15NO2/c1-9(2)4-6-12-11-7-5-10(17-3)8-13(11)15-14(12)16/h4-8H,1-3H3,(H,15,16)/b12-6- (3Z)-6-methoxy-3-(3-methylbut-2-enylidene)-1H-indol-2-one 229.11 44470780 BXGC0037329 n.a C30H48O VCSUEBHOPYPRPB-YCDODCFSSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@@H]3[C@@]([C@]1(C)CC2)(C)CC=C1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h12,20-21,23-25,31H,1,9-11,13-18H2,2-8H3/t20-,21+,23-,24-,25+,27+,28-,29+,30+/m0/s1 424.37 BXGC0037330 Glycoside K (Periplocae) C40H66O16 CSBVMGGUINEYEA-KEXKAWRLSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@@H]1O)C)OC(C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C40H66O16/c1-17(22-8-9-23-21-7-6-19-14-20(42)10-12-39(19,3)24(21)11-13-40(22,23)4)52-38-35(34(50-5)27(43)18(2)53-38)56-37-33(49)31(47)29(45)26(55-37)16-51-36-32(48)30(46)28(44)25(15-41)54-36/h6,17-18,20-38,41-49H,7-16H2,1-5H3/t17?,18-,20+,21?,22? (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[1-[(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-4-methoxy-6-methyloxan-3 802.44 11968518 BXGC0037331 6,7-Dimethoxy-2-methylisocarbostyril C12H13NO3 HCHLTWGUUUDWFP-UHFFFAOYSA-N COc1cc2c(cc1OC)ccn(c2=O)C InChI=1S/C12H13NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h4-7H,1-3H3 6,7-dimethoxy-2-methylisoquinolin-1-one 219.09 11367984 BXGC0037332 n.a C36H62O9 VRIIDCOLNSFSHH-AMKGKUOHSA-N OC[C@@H]1O[C@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,29+,30-,31+,33-,34+,35+,3 638.44 BXGC0037333 n.a C23H37NO6 JHVPSCCAMJNXDH-KJJIZPFLSA-N CO[C@H]1CC[C@@]2([C@@H]3[C@@]41[C@@H]1C[C@H]5[C@@H]([C@@H]1[C@]([C@]([C@H]4N(C2)CC)(C3)O)(O)C[C@@H]5OC)O)CO InChI=1S/C23H37NO6/c1-4-24-10-20(11-25)6-5-16(30-3)23-13-7-12-14(29-2)8-21(27,17(13)18(12)26)22(28,19(23)24)9-15(20)23/h12-19,25-28H,4-11H2,1-3H3/t12-,13-,14+,15-,16+,17-,18+,19-,20+,21-,22-,23-/m1/s1 423.26 BXGC0037334 Cynanauriculoside B C54H86O21 JRIPUPVHPOQZFJ-FSMJWGKMSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4(C3C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]3([C@]4(O)CC[C@@H]3O)CC(=O)C)O)C2)C)O[C@@H]([C@@H]1O[C@H]1C[C@@H](O)[C@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C54H86O21/c1-25(2)26(3)17-40(59)72-39-22-37-51(8)14-12-32(18-31(51)11-15-53(37,63)54(64)16-13-38(58)52(39,54)23-27(4)56)70-42-20-34(65-9)48(29(6)68-42)74-41-19-33(57)47(28(5)67-41)73-43-21-35(66-10)49(30(7)69-43)75-50-46(62)45(61)44(60)36(24-55)7 [(3S,8S,10R,12R,13S,14R,17S)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2 1070.57 6325013 BXGC0037335 n.a C41H70O13 QAKYPUDKYKSDPU-GGVADKTLSA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@]2(C)CC[C@@H](O2)C(O)(C)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O13/c1-36(2)24-10-15-39(6)25(17-21(43)28-20(9-14-40(28,39)7)41(8)16-12-27(54-41)37(3,4)49)38(24,5)13-11-26(36)52-35-33(29(45)22(44)19-50-35)53-34-32(48)31(47)30(46)23(18-42)51-34/h20-35,42-49H,9-19H2,1-8H3/t20-,21+,22+,23+,24+,25+,26+,27-,2 770.48 BXGC0037336 alpha-hederin C41H66O12 KEOITPILCOILGM-UHFFFAOYSA-N OCC1(C)C(CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C)OC1OCC(C(C1OC1OC(C)C(C(C1O)O)O)O)O InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49) 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 750.46 267360 CHEMBL1980760 BXGC0037337 cycloartobiloxanthone C25H22O7 OCZFLOUWXXGBPC-LBPRGKRZSA-N Oc1cc(O)c2c3c1c1oc4c5C=CC(Oc5cc(c4c(=O)c1C[C@@H]3C(O2)(C)C)O)(C)C InChI=1S/C25H22O7/c1-24(2)6-5-10-16(31-24)9-14(27)19-20(29)11-7-12-17-18(22(11)30-21(10)19)13(26)8-15(28)23(17)32-25(12,3)4/h5-6,8-9,12,26-28H,7H2,1-4H3/t12-/m0/s1 434.14 46887867 50317858 BXGC0037338 4'-Hydroxydecursin C19H20O6 ZANSSGQMUOIRJB-RFKZRZAASA-N OC/C(=C/C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C)/C InChI=1S/C19H20O6/c1-11(10-20)6-18(22)24-16-8-13-7-12-4-5-17(21)23-14(12)9-15(13)25-19(16,2)3/h4-7,9,16,20H,8,10H2,1-3H3/b11-6+/t16-/m0/s1 [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (E)-4-hydroxy-3-methylbut-2-enoate 344.13 11290871 CHEMBL479697 BXGC0037339 Patriridoside F C16H28O9 IFDACTUETOBZBZ-SLEJCULNSA-N OC[C@H]1O[C@@H](O[C@]2(C)[C@@H](O)C[C@H]3[C@@H]2CO[C@@H]([C@H]3C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-15,17-22H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16-/m0/s1 (2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS,6S,7S,7aR)-3,6-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 364.17 71454805 CHEMBL2152444 BXGC0037340 n.a C31H48O5 YKTARPGVJCHEQJ-CUDYWPSCSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CCC1=C2C(=O)O[C@@H]1C)C)OC(=O)C[C@@H](O)C)C)C InChI=1S/C31H48O5/c1-8-28(4)13-9-14-29(5)21(28)12-15-30(6)22-11-10-20-19(3)35-27(34)26(20)31(22,7)24(17-23(29)30)36-25(33)16-18(2)32/h18-19,21-24,32H,8-17H2,1-7H3/t18-,19+,21-,22-,23+,24-,28-,29-,30-,31+/m0/s1 500.35 BXGC0037341 n.a C24H32O6 TVKPTWJPKVSGJB-FQKBKGCQSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19-,21+,22-,23-,24-/m0/s1 416.22 BXGC0037342 mansonone D C15H14O3 LTOSSAVPMIKCBC-UHFFFAOYSA-N O=C1C(=Cc2c(C1=O)c(C)cc1c2C(C)CO1)C InChI=1S/C15H14O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-5,9H,6H2,1-3H3 1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione 242.09 3083888 CHEMBL513280 BXGC0037343 Odonicin C24H30O7 VIZWMBLJPXPZSQ-ZLRSNARGSA-N CC(=O)O[C@H]1[C@@H]2C(C)(C)C=CC(=O)[C@@]32COC1(O)[C@]12[C@H]3CC[C@H](C1)C(=C)[C@H]2OC(=O)C InChI=1S/C24H30O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h8-9,15-16,18-20,28H,1,6-7,10-11H2,2-5H3/t15-,16+,18-,19-,20+,22-,23+,24?/m1/s1 430.2 102004472 BXGC0037344 Ciwujianoside C1 C52H82O21 FBWYPFQXCPEOOM-WAJAKZLLSA-N OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC(=O)C34CCC(=C)CC4C4=CCC5C([C@@]4(CC3)C)(C)CCC3C5(C)CCC(C3(C)C)O[C@@H]3O[C@H]([C@@H]([C@H]3O)O)CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-46-40(63)36(59)34(57)28(70-46)21-66-43-41(64)37(60)42(27(20-54)69-43)72-44-39(62)35(58)32(55)23(2)67-44)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-45-38(61)33(56)26(19-53)68-4 [(2S,3S,4R,5R,6S)-6-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (6aS)-10-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6a,6b,9 1042.53 11968364 BXGC0037345 Rotundin C22H28O8 UELPQYXGRIZTHA-XSEBJXQCSA-N C/C=C(\C(=O)O[C@@H]1C[C@@]2(COC(=O)C)O[C@@H]2C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C InChI=1S/C22H28O8/c1-6-11(2)20(25)29-17-9-22(10-27-14(5)23)18(30-22)8-15(24)12(3)7-16-19(17)13(4)21(26)28-16/h6-7,15-19,24H,4,8-10H2,1-3,5H3/b11-6-,12-7-/t15-,16+,17+,18+,19-,22-/m0/s1 420.18 73354911 50433429 CHEMBL2380780 BXGC0037346 Podophyllotoxone C22H20O8 ISCQYPPCSYRZOT-FASAQXTFSA-N COc1cc(cc(c1OC)OC)[C@@H]1[C@@H]2C(=O)OC[C@@H]2C(=O)c2c1cc1OCOc1c2 InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18-,19+/m0/s1 (5aR,8aS,9S)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione 412.12 11384371 BXGC0037347 Carotatoxin C17H24O UGJAEDFOKNAMQD-DVQDXYAYSA-N CCCCCCC/C=C/CC#CC#C[C@H](C=C)O InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10+/t17-/m0/s1 (3S,9E)-heptadeca-1,9-dien-4,6-diyn-3-ol 244.18 71308196 BXGC0037348 Mollupentin C20H18O9 YCCJEBDPVUMZGE-UDHZNOBRSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)[C@@H]1OC[C@@H]([C@@H](C1O)O)O InChI=1S/C20H18O9/c21-9-3-1-8(2-4-9)14-6-12(24)15-10(22)5-11(23)16(19(15)29-14)20-18(27)17(26)13(25)7-28-20/h1-6,13,17-18,20-23,25-27H,7H2/t13-,17-,18?,20-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 402.1 44257653 BXGC0037349 n.a C16H22O11 HPWWQPXTUDMRBI-FOMNDROISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3[C@@H]2[C@](O)(CO)C=C3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8+,9-,10+,11-,12+,14-,15-,16+/m0/s1 390.12 BXGC0037350 1,6-di-o-galloyl-d-glucose C20H20O14 LYGRISUQIZNHGM-HMGWZPSWSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)OC([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20?/m1/s1 [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 484.09 91227631 BXGC0037351 Kuwanon U C26H30O6 CZVSHXUUSIQWSO-CECMFTGFSA-N COc1cc(O)c(cc1C/C=C(/CCC=C(C)C)\C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-9-17-10-19(20(28)13-23(17)31-4)24-14-22(30)26-21(29)11-18(27)12-25(26)32-24/h6,8,10-13,24,27-29H,5,7,9,14H2,1-4H3/b16-8+/t24-/m0/s1 (2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 438.2 46209782 CHEMBL1096940 BXGC0037352 7,3'-Di-O-methylisoorientin C23H24O11 JCIFZANQIXZLGH-QJLVSEQISA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O InChI=1S/C23H24O11/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-15(33-12)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3/t16-,19-,21+,22-,23+/m1/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 476.13 25002956 BXGC0037353 Disinomenine C38H44N2O8 AXVVWZONCVUAPP-QULPKBGFSA-N COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4c1cc(OC)c(c2c1C[C@@H]1N(C)CC[C@]32[C@@H]1C=C(C(=O)C3)OC)O)OC InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)11-21-19(13-31(47-5)35(43)33(21)37)20-14-32(48-6)36(44)34-22(20)12-26-24-16-30(46-4)28(42)18-38(24,34)8-10-40(26)2/h13-16,23-26,43-44H,7-12,17-18H2,1-6H3/t23-,24-,25+,26+,37-,38-/m1/s1 656.31 24829009 CHEMBL255668 BXGC0037354 isopimaric acid C20H30O2 MXYATHGRPJZBNA-KRFUXDQASA-N C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 302.22 442048 CHEMBL512164 BXGC0037355 Ialibinone E C18H24O4 JMRRKXATSZWNTM-MBYVSMKYSA-N CC(C(=O)C1=C(O)[C@]2(C(=O)C3(C1=O)CCC([C@@H]3C2)(C)C)C)C InChI=1S/C18H24O4/c1-9(2)12(19)11-13(20)17(5)8-10-16(3,4)6-7-18(10,14(11)21)15(17)22/h9-10,20H,6-8H2,1-5H3/t10-,17-,18?/m0/s1 304.17 44575202 CHEMBL480856 BXGC0037356 Dehydroferreirin C16H12O6 OZEVXMDBOINMTC-UHFFFAOYSA-N COc1ccc(c(c1)O)c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C16H12O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-7,17-19H,1H3 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)chromen-4-one 300.06 5282075 CHEMBL403228 BXGC0037357 7-Tridecanone C13H26O ULIAPOFMBCCSPE-UHFFFAOYSA-N CCCCCCC(=O)CCCCCC InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3 tridecan-7-one 198.2 10015 BXGC0037358 cimicifugic acid C20H18O10 MTGTYFYLZVUKQG-ZUVWSUMTSA-N O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1 (2R,3S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid 418.09 11742743 CHEMBL1095596 BXGC0037359 n.a C52H86O22 PPUWTMMPCPRUMR-WJGZZZSTSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CC[C@@H](C(=C)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H86O22/c1-23(2)27(55)11-17-52(66,22-69-45-40(64)38(62)36(60)30(18-53)71-45)26-10-14-49(6)25(26)8-9-32-50(49,7)15-12-31-48(4,5)33(13-16-51(31,32)21-54)72-47-43(74-46-41(65)37(61)34(58)24(3)70-46)42(29(57)20-68-47)73-44-39(63)35(59)28(56)19-67-4 1062.56 BXGC0037360 n.a C15H26O2 WKKJGHCXVKEJNU-MRLBHPIUSA-N C=C1CC[C@H]([C@]2([C@@H]1[C@@H](O)[C@H](CC2)C(C)C)C)O InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13+,14+,15+/m1/s1 238.19 BXGC0037361 Qianhucoumarin E C19H18O6 PGOMXBOHQUBUMI-JSNVTFDYSA-N C/C=C(/C(=O)O[C@@H]1C(=O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C InChI=1S/C19H18O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,17H,1-4H3/b10-5+/t17-/m1/s1 [(9S)-8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate 342.11 102004715 BXGC0037362 Hyperin 6''-gallate C28H24O16 FMQQLXJREAGPHS-OJWSHTDTSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,21+,23+,24-,28+/m1/s1 [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 616.11 5491814 BXGC0037363 n.a C18H20O12 ITXSQBBBWUMWDG-PFNPHEKDSA-N COc1cc(O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)COC2=O InChI=1S/C18H20O12/c1-26-8-2-7-5-28-17(25)13(7)9(3-8)29-18-16(24)15(23)14(22)10(30-18)6-27-12(21)4-11(19)20/h2-3,10,14-16,18,22-24H,4-6H2,1H3,(H,19,20)/t10-,14-,15+,16-,18-/m1/s1 428.1 72697730 CHEMBL2442456 BXGC0037364 3-ethylphenol C8H10O HMNKTRSOROOSPP-UHFFFAOYSA-N CCc1cccc(c1)O InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3 3-ethylphenol 122.07 12101 CHEMBL58052 BXGC0037365 Arbusculin A C15H22O3 BVRDNJZFYKHRJQ-IFBZQCCDSA-N C=C1C(=O)O[C@H]2C1CC[C@@]1([C@@H]2[C@](C)(O)CCC1)C InChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10?,11-,12+,14+,15+/m0/s1 (5aR,9R,9aS,9bS)-9-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 250.16 11086187 BXGC0037366 n.a C26H32N4O7 BEKFYRFZDLLQFP-UHFFFAOYSA-N OC=Nc1ccccc1C(=O)CCN=C(CC(=NCCCCN=C(Cc1ccc(c(c1)OC)O)O)O)O InChI=1S/C26H32N4O7/c1-37-23-14-18(8-9-22(23)33)15-24(34)27-11-4-5-12-28-25(35)16-26(36)29-13-10-21(32)19-6-2-3-7-20(19)30-17-31/h2-3,6-9,14,17,33H,4-5,10-13,15-16H2,1H3,(H,27,34)(H,28,35)(H,29,36)(H,30,31) N'-[3-(2-formamidophenyl)-3-oxopropyl]-N-[4-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]butyl]propanediamide 512.23 10052124 BXGC0037367 Isoononin C22H22O9 YAYJWUXAGVZHGX-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O9/c1-28-13-6-7-14-16(8-13)29-10-15(18(14)24)11-2-4-12(5-3-11)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 430.13 5318619 BXGC0037368 3-METHYLCYCLOHEXANONE C7H12O UJBOOUHRTQVGRU-OUBTZVSYSA-N [13CH3]C1CCCC(=O)C1 InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/i1+1 3-methylcyclohexan-1-one 112.09 11708054 BXGC0037369 n.a C27H44O7 UMMBJCYNGLCGEF-NPZFUVIDSA-N O[C@@H](C(C)C)C[C@@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18+,20+,21-,22-,23-,24+,25+,26+,27+/m0/s1 480.31 BXGC0037370 Lycopsamine C15H25NO5 SFVVQRJOGUKCEG-BPGGGUHBSA-N O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15-/m1/s1 [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 299.17 44584035 CHEMBL450265 BXGC0037371 Murragleinin C17H22O7 HJRKWDUNTXYKKL-UHFFFAOYSA-N COc1c(CC(C(O)(C)C)O)c2oc(=O)ccc2c(c1OC)OC InChI=1S/C17H22O7/c1-17(2,20)11(18)8-10-13-9(6-7-12(19)24-13)14(21-3)16(23-5)15(10)22-4/h6-7,11,18,20H,8H2,1-5H3 8-(2,3-dihydroxy-3-methylbutyl)-5,6,7-trimethoxychromen-2-one 338.14 101311688 CHEMBL3426678 BXGC0037372 6alpha-[4-O-[(E)-3-(3,4-Dihydroxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-4,4a,5,6-tetrahydro-4aalpha-hydroxy-5beta-vinyl-1H,3H-pyrano[3,4-c]pyran-1-one C25H28O13 XXXYWVBHDRFERD-XFYBMTNKSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C25H28O13/c1-2-13-23(35-11-14-22(32)34-8-7-25(13,14)33)38-24-20(31)19(30)21(17(10-26)36-24)37-18(29)6-4-12-3-5-15(27)16(28)9-12/h2-6,9,11,13,17,19-21,23-24,26-28,30-31,33H,1,7-8,10H2/b6-4+/t13-,17+,19+,20+,21+,23-,24-,25+/m0/s1 [(2R,3S,4R,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 536.15 101394762 BXGC0037373 Isodihydrolaurene C15H22 TWRALMCYJKWSET-DZGCQCFKSA-N CC1=CCC(=CC1)[C@]1(C)CCC(=C)[C@@H]1C InChI=1S/C15H22/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5,8,13H,2,6-7,9-10H2,1,3-4H3/t13-,15+/m0/s1 1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-4-methylcyclohexa-1,4-diene 202.17 14865952 BXGC0037374 Alismaketone C 23-acetate C32H48O6 VBHJDRFDDJMSAD-VUWRITAYSA-N CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C(=O)CC[C@@]1(C)C(=O)C=C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C InChI=1S/C32H48O6/c1-19(18-22(37-20(2)33)27-29(5,6)38-27)21(34)12-16-32(9)26(36)11-10-24-30(7)15-14-25(35)28(3,4)23(30)13-17-31(24,32)8/h10-11,19,22-24,27H,12-18H2,1-9H3/t19-,22+,23+,24+,27-,30+,31+,32+/m1/s1 [(1S,3R)-6-[(1R,4aS,4bS,8aR,10aS)-1,4b,8,8,10a-pentamethyl-2,7-dioxo-4a,5,6,8a,9,10-hexahydrophenanthren-1-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methyl-4-oxohexyl] acetate 528.35 100941987 BXGC0037375 9-hydroxy hedychenone C20H26O3 USWFVTHYLJICBA-DYBKDBSWSA-N O=C1C=C(C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)/C=C/c1cocc1 InChI=1S/C20H26O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h6-7,10-13,17,22H,5,8-9H2,1-4H3/b10-6+/t17-,19-,20+/m0/s1 314.19 44569353 CHEMBL459718 BXGC0037376 3-aminoglutaric acid C5H9NO4 BBJIPMIXTXKYLZ-UHFFFAOYSA-N NC(CC(=O)O)CC(=O)O InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10) 3-aminopentanedioic acid 147.05 73064 B3D 92996 BXGC0037377 Ditaine C22H29N2O3 FYFJKVNWEOWJJQ-CPGOGGBDSA-N C/C=C\1/C[N@+]2(C)CC[C@]34C(C1CC[C@]23Nc1c4cccc1)(CO)C(=O)OC InChI=1S/C22H29N2O3/c1-4-15-13-24(2)12-11-21-17-7-5-6-8-18(17)23-22(21,24)10-9-16(15)20(21,14-25)19(26)27-3/h4-8,16,23,25H,9-14H2,1-3H3/q+1/b15-4-/t16?,20?,21-,22-,24-/m0/s1 369.22 11969476 BXGC0037378 n.a C24H40O11 WMOJOCZNFPTCBX-XKEMEYHGSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O[C@@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H40O11/c1-11-7-13(26)8-24(3,4)14(11)6-5-12(2)33-23-21(31)19(29)18(28)16(35-23)10-32-22-20(30)17(27)15(9-25)34-22/h7,12,14-23,25,27-31H,5-6,8-10H2,1-4H3/t12-,14+,15+,16-,17+,18-,19+,20-,21-,22-,23-/m1/s1 (4R)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one 504.26 101450244 BXGC0037379 Multiflorin B C27H30O15 ZCSDEGFPWXFQLB-XBCUURSXSA-N OCC1O[C@@H](O[C@H]2C(C)O[C@H]([C@H](C2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H](C([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,19?,20?,21-,22+,23+,26+,27+/m1/s1 3-[(2S,3S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 44258929 BXGC0037380 n.a C34H28O12 BCXLPQSOXFZGRX-HPZJBWDDSA-N Oc1ccc(cc1)[C@@H]1O[C@]23[C@]([C@@H]1c1cc(O)cc4c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O4)c1ccc(cc1)O)(O)C(=O)O[C@@H]3[C@@H](CO2)O InChI=1S/C34H28O12/c35-18-5-1-15(2-6-18)29-26(17-9-20(37)11-21(38)10-17)27-23(12-22(39)13-25(27)44-29)28-30(16-3-7-19(36)8-4-16)46-34-31(24(40)14-43-34)45-32(41)33(28,34)42/h1-13,24,26,28-31,35-40,42H,14H2/t24-,26-,28-,29+,30+,31-,33-,34-/m1/s1 628.16 BXGC0037381 Irisoquin F C29H50O4 VQOOTGXXVONQEH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C29H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)26(30)24-27(33-2)29(25)32/h24,31H,3-23H2,1-2H3 3-docosyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione 462.37 5318482 BXGC0037382 theasaponin E2 C58H88O27 ULCAETSBOZKEPM-WUXQPFAESA-N C/C=C\C(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CCC3[C@]4(C)CC[C@@H]([C@@]3(C)C=O)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3 InChI=1S/C58H88O27/c1-9-10-34(65)81-47-46(73)58(23-78-24(2)61)26(17-53(47,3)4)25-11-12-31-54(5)15-14-33(55(6,22-60)30(54)13-16-56(31,7)57(25,8)18-32(58)64)80-52-45(85-50-40(71)38(69)37(68)29(19-59)79-50)42(41(72)43(83-52)48(74)75)82-51-44(36(67)28(63)21-7 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-10-[(Z)-but-2-enoyl]oxy-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihyd 1216.55 44566567 CHEMBL500731 BXGC0037383 zanthopyranone C8H10O4 JZYZONUPRTWCMF-UHFFFAOYSA-N COc1coc(c(c1=O)OC)C InChI=1S/C8H10O4/c1-5-8(11-3)7(9)6(10-2)4-12-5/h4H,1-3H3 3,5-dimethoxy-2-methylpyran-4-one 170.06 10419590 BXGC0037384 lycoctonine C25H41NO7 YOTUXHIWBVZAJQ-TUFLITORSA-N CO[C@H]1C[C@@]2(O)C3[C@H](C1CC3[C@@]13C4[C@@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13?,14?,15-,16-,17?,18-,19+,20-,21?,22-,23+,24-,25-/m0/s1 467.29 49766652 BXGC0037385 Demethoxykanugin C18H14O6 UBKPBGYXBIXFFC-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc(c2)OC)c1ccc2c(c1)OCO2 InChI=1S/C18H14O6/c1-20-11-4-5-12-14(8-11)24-17(18(21-2)16(12)19)10-3-6-13-15(7-10)23-9-22-13/h3-8H,9H2,1-2H3 2-(1,3-benzodioxol-5-yl)-3,7-dimethoxychromen-4-one 326.08 10381709 CHEMBL2205108 BXGC0037386 Karounidiol C30H48O2 UIXJVDGAGQPTFR-QWNCWLTKSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(CC2)C)C InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24-,26+,27+,28+,29+,30-/m0/s1 (3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-ol 440.37 10455948 BXGC0037387 trans-Cajucarin B C20H26O4 YIQWACJXRWSNLU-QBMUGXQSSA-N COC(=O)[C@]1(CCc2cocc2)[C@H](C)CC[C@@H]2[C@@H]1CC(=O)C=C2C InChI=1S/C20H26O4/c1-13-10-16(21)11-18-17(13)5-4-14(2)20(18,19(22)23-3)8-6-15-7-9-24-12-15/h7,9-10,12,14,17-18H,4-6,8,11H2,1-3H3/t14-,17+,18+,20-/m1/s1 methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate 330.18 637430 BXGC0037388 GIADMMRDAJABJM-OAQCRPKASA- C33H28O24 GIADMMRDAJABJM-OAQCRPKASA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)[C@]13CC(=O)[C@]([C@]4([C@@H]1c1c(C(=O)O2)cc(c(c1O4)O)O)O)(O[C@@]13C(=O)O[C@H]2[C@]1(O)OC[C@@H]2O)O)O InChI=1S/C33H28O24/c34-5-13-19-18(42)21(26(51-13)55-24(43)7-1-9(35)16(40)10(36)2-7)52-25(44)8-3-11(37)17(41)20-15(8)22-29(27(45)53-19)4-14(39)31(47,32(22,48)56-20)57-30(29)28(46)54-23-12(38)6-50-33(23,30)49/h1-3,12-13,18-19,21-23,26,34-38,40-42,47-49H,4-6 808.1 21668995 BXGC0037389 Langduin B C20H28O6 YXLWTUIPFPTBEL-QQPVWDQJSA-N OCC1=C2C=C3[C@@H](O)C[C@H]4[C@@]([C@@H]3[C@H]([C@@]2(OC1=O)O)O)(C)CCCC4(C)C InChI=1S/C20H28O6/c1-18(2)5-4-6-19(3)14(18)8-13(22)10-7-12-11(9-21)17(24)26-20(12,25)16(23)15(10)19/h7,13-16,21-23,25H,4-6,8-9H2,1-3H3/t13-,14+,15-,16+,19+,20+/m0/s1 (4aR,6S,10aR,11R,11aS,11bR)-6,10a,11-trihydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one 364.19 10784988 BXGC0037390 n.a C15H26 MVZZUMCHPFHUOS-JYKNGBAOSA-N C[C@@H]1CC[C@@]23[C@H]1C[C@H](C3(C)C)CC[C@@H]2C InChI=1S/C15H26/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10-13H,5-9H2,1-4H3/t10-,11+,12-,13+,15+/m1/s1 206.2 BXGC0037391 n.a C11H11ClO4 VXWRVCGJKGEDNF-KOLCDFICSA-N CC1=CC2=C(Cl)C(=O)[C@@]([C@@H](C2=CO1)O)(C)O InChI=1S/C11H11ClO4/c1-5-3-6-7(4-16-5)9(13)11(2,15)10(14)8(6)12/h3-4,9,13,15H,1-2H3/t9-,11+/m1/s1 242.03 BXGC0037392 calamenene C15H22 PGTJIOWQJWHTJJ-CHWSQXEVSA-N CC([C@H]1CC[C@H](c2c1cc(C)cc2)C)C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m1/s1 (1R,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene 202.17 11298625 BXGC0037393 Bruguierin B C48H86O4 BKABTFBEUWNOKF-MVGNDMLNSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)C)C InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-42(50)52-41-30-32-45(6)40(44(41,4)5)29-34-47(8)43(45)39(49)35-38-37(28-33-46(38,47)7)48(9,51)31-25-26-36(2)3/h26,37-41,43,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40-,41-,43+,45-,46+,47+, [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate 726.65 11657758 CHEMBL447269 BXGC0037394 n.a C18H18O3S OPCASUWOGKPNAT-UTCJRWHESA-N CC(CC(=O)OCc1ccc(s1)C#C/C=C\c1ccco1)C InChI=1S/C18H18O3S/c1-14(2)12-18(19)21-13-17-10-9-16(22-17)8-4-3-6-15-7-5-11-20-15/h3,5-7,9-11,14H,12-13H2,1-2H3/b6-3- 314.1 BXGC0037395 n.a C12H23NO9S2 SPOQDEMWLUGCEW-SVOFDCPCSA-N CC[C@@H](C/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8-/t6-,7+,9+,10-,11+,12-/m0/s1 389.08 BXGC0037396 n.a C18H23NO AIVNYWNNQMORAQ-QGZVFWFLSA-N CC(=CCc1ccc2c(c1)[nH]cc2C[C@H]1OC1(C)C)C InChI=1S/C18H23NO/c1-12(2)5-6-13-7-8-15-14(11-19-16(15)9-13)10-17-18(3,4)20-17/h5,7-9,11,17,19H,6,10H2,1-4H3/t17-/m1/s1 269.18 BXGC0037397 3,3'-O-Dimethylquercetin C17H14O7 FMEHGPQTMOPUGM-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one 330.07 5316900 CHEMBL511363 BXGC0037398 chloramultilide B C39H42O14 SHDVXCYXBYXGAR-BQPKVCGRSA-N O=C1OCC2=C3C[C@H]4[C@](O)(COC(=O)/C=C(/COC(=O)CC1)\C)[C@@H]1[C@H]([C@@]4([C@H]4[C@]3(OC2=O)C2=C3[C@@](C4)(O)[C@@H]4[C@H]([C@@]3([C@H]([C@@]3(C2=C(C)C(=O)O3)O)O)C)C4)C)C1 InChI=1S/C39H42O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20-,21+ 734.26 24763246 CHEMBL4095773 BXGC0037399 Withaphysalin A C28H34O6 XXDCTQHRVNTDTI-WJNUNJGOSA-N CC1=C(C)C(=O)OC(C1)C1(C)OC(=O)C23C1CCC3(O)C1C(CC2)[C@]2(C)C(=CC1)CC=CC2=O InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18?,19?,20?,22?,25-,26?,27?,28?/m0/s1 466.24 5315324 BXGC0037400 3-O-caffeoyloleanolic acid C39H54O6 OJEUMHQEAMVIBI-SBXAJAQGSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)/C=C/c1ccc(c(c1)O)O InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)25(26(39)23-34)10-12-30-36(5)16-15-31(35(3,4)29(36)14-17-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-11,13,22,26,29-31,40-41H,12,14-21,23H2,1-7H3,(H,43,44)/b13-9+/t26-,29-,30+,31-,36-,37+,38 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 618.39 24873431 BXGC0037401 Dimethylcurcumin C23H24O6 ZMGUKFHHNQMKJI-CIOHCNBKSA-N COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)OC)/O)ccc1OC InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15- (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one 396.16 6477182 DB06133 CHEMBL128748 BXGC0037402 biotin C10H16N2O3S YBJHBAHKTGYVGT-ZXFLCMHBSA-N OC(=O)CCCC[C@H]1SC[C@@H]2[C@H]1NC(=N2)O InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m1/s1 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid 244.09 5315463 BXGC0037403 n.a C24H40O12 OSZURJBDUAULQA-IETQCWDTSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@@H]2C(=CC(=O)CC2(C)C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C24H40O12/c1-12(4-5-15-13(8-25)6-14(28)7-23(15,2)3)34-21-19(18(30)17(29)16(9-26)35-21)36-22-20(31)24(32,10-27)11-33-22/h6,12,15-22,25-27,29-32H,4-5,7-11H2,1-3H3/t12-,15-,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1 520.25 BXGC0037404 n.a C19H14N4O2 FYFVFGNTMCARCV-HNNXBMFYSA-N OC1=N[C@H]2Cc3nc4ccccc4c(=O)n3CC2=Nc2c1cccc2 InChI=1S/C19H14N4O2/c24-18-11-5-1-3-7-13(11)20-16-10-23-17(9-15(16)22-18)21-14-8-4-2-6-12(14)19(23)25/h1-8,15H,9-10H2,(H,22,24)/t15-/m0/s1 330.11 BXGC0037405 3'-Methyl eriodictyol-7-O-beta-D-glucoside C22H24O11 KZQCCKUDYVSOLC-WVJHHYEUSA-N OC[C@H]1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14?,17-,19-,20+,21-,22-/m1/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 464.13 5319642 BXGC0037406 cis-Acetoxylinalool oxide C12H20O3 IRWLDXUJBJPFNV-PWSUYJOCSA-N C=C[C@@]1(C)CC[C@H](C(O1)(C)C)OC(=O)C InChI=1S/C12H20O3/c1-6-12(5)8-7-10(14-9(2)13)11(3,4)15-12/h6,10H,1,7-8H2,2-5H3/t10-,12+/m1/s1 [(3R,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate 212.14 21116838 BXGC0037407 Lithocholic Acid C24H40O3 SMEROWZSTRWXGI-HVATVPOCSA-N O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid 376.3 9903 4OA 50236238 CHEMBL1478 BXGC0037408 Escin Ia C55H86O24 AXNVHPCVMSNXNP-IVKVKCDBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H]([C@H]([ InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(6 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3, 1130.55 6476030 CHEMBL507233 BXGC0037409 Magnolignan H C36H34O6 YGUKSKZCBFPXIC-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1cc(CC=C)c2c(c1O)OC(C2c1ccc(c(c1)c1cc(CC=C)ccc1O)O)CO InChI=1S/C36H34O6/c1-4-7-22-10-14-26(15-11-22)41-31-20-24(9-6-3)34-33(32(21-37)42-36(34)35(31)40)25-13-17-30(39)28(19-25)27-18-23(8-5-2)12-16-29(27)38/h4-6,10-20,32-33,37-40H,1-3,7-9,21H2 3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-2-(hydroxymethyl)-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)-2,3-dihydro-1-benzofuran-7-ol 562.24 495343 BXGC0037410 3,5-Di-O-caffeoyl-4-O-(3-hydroxy-3-methyl)glutaroylquinic acid C31H32O16 OOGPWQHGQYUIAW-RYKNDBCOSA-N O=C(OC1CC(O)(C[C@H](C1OC(=O)CC(CC(=O)O)(O)C)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C31H32O16/c1-30(43,14-24(36)37)15-27(40)47-28-22(45-25(38)8-4-16-2-6-18(32)20(34)10-16)12-31(44,29(41)42)13-23(28)46-26(39)9-5-17-3-7-19(33)21(35)11-17/h2-11,22-23,28,32-35,43-44H,12-15H2,1H3,(H,36,37)(H,41,42)/b8-4+,9-5+/t22-,23?,28?,30?,31?/m1/ (5R)-4-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid 660.17 5316646 BXGC0037411 Yadanzioside K C36H48O18 YJWLVGXIHBVPPC-WGINFWKESA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(40)52-26-28-35-12-49-36(28,32(47)48-7)29(45)24(44)27(35)34(6)10-17(39)25(14(2)16(34)9-19(35)51-30(26)46)53-31-23(43)22(42)21(41)18(11-37)50-31/h8,16,18-19,21-24,26-29,31,37,41-45H,9-12H2,1-7H3/b13-8+/t16-,18 768.28 14060346 BXGC0037412 n.a C41H50N2O9 YQEVQKNTUPGXFU-SJTJBJHWSA-N C/C=C\C=C(\c1cc(=O)c2c(o1)c1c(cc2C)C(=O)c2c(C1=O)c(O)c(cc2[C@@H]1O[C@H](C)[C@H]([C@@H](C1)N(C)C)O)[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)N(C)C)O)/C InChI=1S/C41H50N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-15,17,21-22,26,29-30,35,40,45-46,49H,16,18H2,1-10H3/b12-11-,19-13 714.35 BXGC0037413 n.a C20H32O2 FWFBZUUFTXXPIW-JSNMRZPZSA-N C=C[C@](CC[C@]1(C)[C@H](C)CC(=O)C2=C1CCCC2(C)C)(O)C InChI=1S/C20H32O2/c1-7-19(5,22)11-12-20(6)14(2)13-16(21)17-15(20)9-8-10-18(17,3)4/h7,14,22H,1,8-13H2,2-6H3/t14-,19-,20-/m1/s1 304.24 BXGC0037414 n.a C13H22O4 MXURERHZFWQVPE-SCVCMEIPSA-N CCCCC(=O)[C@@H](C[C@@H]1OC(=O)C[C@H]1C)CO InChI=1S/C13H22O4/c1-3-4-5-11(15)10(8-14)7-12-9(2)6-13(16)17-12/h9-10,12,14H,3-8H2,1-2H3/t9-,10+,12+/m1/s1 242.15 BXGC0037415 n.a C15H23ClO2 FFJGHAJGNCTETN-NWANDNLSSA-N O=C1C=C(C)[C@@]2(C(C1)(C)C)CC[C@@]([C@H](C2)Cl)(C)O InChI=1S/C15H23ClO2/c1-10-7-11(17)8-13(2,3)15(10)6-5-14(4,18)12(16)9-15/h7,12,18H,5-6,8-9H2,1-4H3/t12-,14+,15+/m0/s1 270.14 BXGC0037416 n.a C28H45NO5 WBFUKUDNJLPCFA-ZPUUGOQKSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@H]3CC[C@]34[C@@]52CC[C@@H]4[C@](O5)(OC3)C)C)O[C@H]([C@H]1N)C InChI=1S/C28H45NO5/c1-16-24(29)21(30-4)14-23(32-16)33-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-31-26(3)22(27)9-12-28(20,27)34-26/h16-24H,5-15,29H2,1-4H3/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25-,26-,27-,28-/m0/s1 475.33 BXGC0037417 Lespeflorin G1 C21H22O5 SVGUEYZRBQMTPO-BTYIYWSLSA-N COc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1ccc(c2CC=C(C)C)O InChI=1S/C21H22O5/c1-11(2)4-5-12-16(22)7-6-13-20(12)25-10-15-14-8-19(24-3)17(23)9-18(14)26-21(13)15/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21-/m0/s1 (6aR,11aR)-8-methoxy-4-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 354.15 25242927 CHEMBL552510 BXGC0037418 3',5,7-trihydroxy-5'-methoxyisoflavone C16H12O6 ADKPZCOYGZJTBN-UHFFFAOYSA-N COc1cc(O)cc(c1)c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C16H12O6/c1-21-11-3-8(2-9(17)4-11)12-7-22-14-6-10(18)5-13(19)15(14)16(12)20/h2-7,17-19H,1H3 5,7-dihydroxy-3-(3-hydroxy-5-methoxyphenyl)chromen-4-one 300.06 91203449 BXGC0037419 n.a C22H33NO3 RLXRCZIALRMBJR-MOXMPTFTSA-N OCCN1C[C@]2(C)CCC[C@]34C1O[C@H](C[C@H]23)C12[C@H]4C[C@H](CC1)C(=C)[C@H]2O InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19?,20-,21-,22?/m0/s1 359.25 BXGC0037420 (+)-Buxamine F C26H44N2 JLRWQHLWCXUJEL-XSWJKVCQSA-N CN([C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)N)C)C)C InChI=1S/C26H44N2/c1-17(28(6)7)20-13-15-26(5)22-10-9-21-18(8-11-23(27)24(21,2)3)16-19(22)12-14-25(20,26)4/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1 384.35 10620075 CHEMBL491333 BXGC0037421 (3s,4r,5r)-4-hydroxymethyl-3,5-dimethyldihydro-2-furanone C7H12O3 RHMRZYPABWGFIW-JKUQZMGJSA-N OC[C@@H]1[C@@H](C)OC(=O)[C@H]1C InChI=1S/C7H12O3/c1-4-6(3-8)5(2)10-7(4)9/h4-6,8H,3H2,1-2H3/t4-,5+,6-/m0/s1 (3S,4R,5R)-4-(hydroxymethyl)-3,5-dimethyloxolan-2-one 144.08 102125217 BXGC0037422 n.a C31H48O4 UENTWPFJBAPQPE-KXOOIEQLSA-N COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]([C@]([C@H]1CC2)(C)CCC(=O)O)C(=C)C)C(=C)C InChI=1S/C31H48O4/c1-19(2)21-11-16-31(27(34)35-8)18-17-29(6)23(26(21)31)9-10-24-28(5,14-13-25(32)33)22(20(3)4)12-15-30(24,29)7/h21-24,26H,1,3,9-18H2,2,4-8H3,(H,32,33)/t21-,22-,23+,24+,26+,28-,29+,30+,31-/m0/s1 484.36 BXGC0037423 helioscopinolide B C20H28O3 KZIADLALQLRZIQ-PANQXIRQSA-N O=C1O[C@H]2C(=C1C)C=C1[C@@H](C2)[C@]2(C)CC[C@@H](C([C@H]2CC1)(C)C)O InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17+,20+/m1/s1 (3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one 316.2 10335933 CHEMBL451142 BXGC0037424 Taxagifin C37H44O13 FQCUWQFKTUBVLA-OTJQMRTISA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]1([C@@]3([C@H]([C@H]2OC(=O)C)CC(=O)[C@@]1(C)OC3)C)O InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28-,30+,31+,32-,33-,3 696.28 15226198 BXGC0037425 n.a C11H13NO QQMBFGYBYKOTIG-LLVKDONJSA-N CO[C@@H]1C=CN(c2c1cccc2)C InChI=1S/C11H13NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8,11H,1-2H3/t11-/m1/s1 175.1 BXGC0037426 n.a C15H20O3 QLOFUNCZFNBXPM-LFYBBSHMSA-N C/C(=C\CCC1=CC(=O)OC1)/CC(=O)C=C(C)C InChI=1S/C15H20O3/c1-11(2)7-14(16)8-12(3)5-4-6-13-9-15(17)18-10-13/h5,7,9H,4,6,8,10H2,1-3H3/b12-5+ 3-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-2H-furan-5-one 248.14 23726439 BXGC0037427 Zizyberanalic acid C30H46O4 SLWJVQQNDGLXTK-DDKVZRHZSA-N O=C[C@@H]1[C@@H](O)C([C@H]2[C@@]1(C)C1CCC3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1(C3[C@@H](CC1)C(=C)C)C(=O)O)(C)C InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19?,20+,21-,22?,23?,24+,27+,28+,29-,30-/m0/s1 470.34 15958447 BXGC0037428 vitexin-2-O-rhamnoside C27H30O14 LYGPBZVKGHHTIE-NQQFNCMQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16-,19-,20-,21+,22+,23+,25+,26-,27+/m1/s1 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 20055288 BXGC0037429 n.a C20H31BrO4 WENFBHAAQKXLBV-WNEWSIEESA-N OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@H]1[C@@]2(C)C[C@@H](O)[C@H]2[C@]1(CO)C2)Br InChI=1S/C20H31BrO4/c1-18(17(21)9-22)4-3-12-11(6-18)14(24)5-16-19(12,2)8-15(25)13-7-20(13,16)10-23/h3,11,13-17,22-25H,4-10H2,1-2H3/t11-,13+,14-,15-,16+,17+,18+,19+,20-/m1/s1 414.14 BXGC0037430 n.a C27H44O5 QSXDPPCWQOXDPP-AAJUKGRSSA-N O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](C/C=C/[C@H](C(=O)O)C)C)C)O)C InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h5,7,15-24,28-30H,6,8-14H2,1-4H3,(H,31,32)/b7-5+/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 448.32 BXGC0037431 n.a C11H20O2 XWJAHYVMRGUXIN-TURQNECASA-N OC[C@H]1C[C@]2(C([C@@H]1C[C@H]2O)(C)C)C InChI=1S/C11H20O2/c1-10(2)8-4-9(13)11(10,3)5-7(8)6-12/h7-9,12-13H,4-6H2,1-3H3/t7-,8-,9-,11-/m1/s1 184.15 130997892 BXGC0037432 n.a C28H24O17 FOMYLMGOSTVYEE-PBJXLNDTSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21+,23-,24+,28-/m0/s1 632.1 BXGC0037433 Lythrancine IV C33H41NO8 NEKIHSCHYFCIRU-QZZURBPNSA-N COc1ccc2cc1c1cc(ccc1OC)[C@H]1C[C@@H](OC(=O)C)[C@H]([C@H]3N1[C@H](C[C@@H](CC2)OC(=O)C)CCC3)OC(=O)C InChI=1S/C33H41NO8/c1-19(35)40-25-12-9-22-10-13-30(38-4)26(15-22)27-16-23(11-14-31(27)39-5)29-18-32(41-20(2)36)33(42-21(3)37)28-8-6-7-24(17-25)34(28)29/h10-11,13-16,24-25,28-29,32-33H,6-9,12,17-18H2,1-5H3/t24-,25+,28-,29+,32+,33-/m0/s1 579.28 12312593 BXGC0037434 Lanatoside B C49H76O20 XVAPNQFQPDAROQ-JGYMLVDVSA-N OCC1OC(OC2C(C)OC(CC2OC(=O)C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2C3CC[C@]3([C@]2(O)C[C@H]([C@@H]3C2=CC(=O)OC2)O)C)C)C(C(C1O)O)O InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23, [6-[6-[6-[[(3S,5R,8R,10S,13R,14S,16R,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3- 984.49 5351471 BXGC0037435 soya-cerebroside II C40H75NO9 HOMYIYLRRDTKAA-RZGXGQPASA-N CCCCCCCCCCCCCC[C@H](C(=NC([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32?,33-, (2R)-2-hydroxy-N-[(3R,4E,8Z)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide 713.54 6450042 BXGC0037436 Neriaside C30H46O8 KUTOHRFWBGRRJP-HKOCHUGDSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC(=O)[C@@H]3CC[C@@]2(C)[C@@H](O)CC[C@@H]2C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-17-28(34)24(35-4)15-27(37-17)38-20-9-11-29(2)19(14-20)5-7-23(31)22(29)10-12-30(3)21(6-8-25(30)32)18-13-26(33)36-16-18/h13,17,19-22,24-25,27-28,32,34H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,24-,25+,27+,28+,29+,30-/m1/s1 3-[(1R,2R,3S)-2-[2-[(1R,4aR,6S,8aS)-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-3-hydroxy-2-methylcyclopentyl]-2H-furan-5-one 534.32 101324843 BXGC0037437 n.a C34H44O20 NGFDCNLHAISICV-OJAXUCRSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C=Cc3ccc(c(c3)O)O)O[C@H]([C@@H]2O[C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H44O20/c35-11-21-25(43)27(45)29(47)33(51-21)53-30-26(44)22(13-49-23(41)6-3-14-1-4-16(36)18(38)9-14)52-34(48-8-7-15-2-5-17(37)19(39)10-15)31(30)54-32-28(46)24(42)20(40)12-50-32/h1-6,9-10,20-22,24-40,42-47H,7-8,11-13H2/t20-,21-,22-,24-,25-,26-,2 772.24 BXGC0037438 n.a C20H20O6 PGLIMMMHQDNVRS-UQMWNOEYSA-N COc1cc(/C=C/COC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7? 356.13 BXGC0037439 n.a C43H74O13 NINZYYYNNDXPFU-HSYDKDJRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](C/C=C/C(OC)(C)C)(O)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C43H74O13/c1-22-30(46)32(48)34(50)36(53-22)56-35-33(49)31(47)25(21-44)54-37(35)55-29-15-18-40(6)26-13-12-23-24(42(8,51)17-11-16-38(2,3)52-10)14-19-41(23,7)43(26,9)28(45)20-27(40)39(29,4)5/h11,16,22-37,44-51H,12-15,17-21H2,1-10H3/b16-11+/t22-,23+, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(E,2R)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy 798.51 11158610 BXGC0037440 3-Oxoguai-4-Ene-11,12-Diol C15H24O3 NLSBDWZKYCNOBY-LIBKGXAOSA-N OC[C@@]([C@@H]1CC[C@@H]([C@H]2C(=C(C)C(=O)C2)C1)C)(O)C InChI=1S/C15H24O3/c1-9-4-5-11(15(3,18)8-16)6-13-10(2)14(17)7-12(9)13/h9,11-12,16,18H,4-8H2,1-3H3/t9-,11+,12-,15-/m0/s1 (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one 252.17 46211177 CHEMBL1095575 BXGC0037441 epi-Sesaminone C20H18O7 RZIWMSJDPYUACC-CKNLXJGOSA-N OC[C@H]1[C@@H](OC[C@@H]1C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14+,20+/m1/s1 1,3-benzodioxol-5-yl-[(3R,4S,5R)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]methanone 370.11 102025272 BXGC0037442 tubulosine C29H37N3O3 JRVWIILYWSBUMC-PRUVNFMMSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cc(cc1)O)cc(c(c3)OC)OC InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1 (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol 475.28 72341 CHEMBL518568 BXGC0037443 3-(4-Hydroxybenzylidene)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one C17H14O4 LZEBZDHKLPFOHO-XYOKQWHBSA-N COc1ccc2c(c1)OC/C(=C\c1ccc(cc1)O)/C2=O InChI=1S/C17H14O4/c1-20-14-6-7-15-16(9-14)21-10-12(17(15)19)8-11-2-4-13(18)5-3-11/h2-9,18H,10H2,1H3/b12-8+ (3E)-3-[(4-hydroxyphenyl)methylidene]-7-methoxychromen-4-one 282.09 14079440 CHEMBL250404 BXGC0037444 atherospermidine C18H11NO4 MDFFNDBAEOHIDY-UHFFFAOYSA-N COc1c2OCOc2c2c3c1ccnc3C(=O)c1c2cccc1 InChI=1S/C18H11NO4/c1-21-16-11-6-7-19-14-12(11)13(17-18(16)23-8-22-17)9-4-2-3-5-10(9)15(14)20/h2-7H,8H2,1H3 305.07 77514 BXGC0037445 n.a C31H46O5 YGEBNDNIMWKDBW-XMBFZITOSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)C(=O)O InChI=1S/C31H46O5/c1-26(2)16-19-18-15-20(36-8)24-28(5)11-10-22(32)27(3,4)21(28)9-12-30(24,7)29(18,6)13-14-31(19,25(34)35)17-23(26)33/h15,19-21,24H,9-14,16-17H2,1-8H3,(H,34,35)/t19-,20+,21-,24+,28-,29+,30+,31+/m0/s1 498.33 BXGC0037446 3,3-Dibromoprop-2-Enoic Acid C3H2Br2O2 VWWPGQPTCCQNIO-UHFFFAOYSA-N BrC(=CC(=O)O)Br InChI=1S/C3H2Br2O2/c4-2(5)1-3(6)7/h1H,(H,6,7) 3,3-dibromoprop-2-enoic acid 227.84 13250147 CHEMBL1521683 BXGC0037447 elisidepsin C75H124N14O16 ZNVCPJPCKSJWDH-UCTDCHLSSA-N NCCC[C@@H](C(=N[C@@H](C(=N[C@@H]1[C@@H](C)OC(=O)[C@@H](N=C(O)/C(=C/C)/N=C([C@@H](N=C([C@H](N=C([C@H](N=C1O)[C@H](CC)C)O)C(C)C)O)Cc1ccccc1)O)C(C)C)O)[C@H](CC)C)O)N=C([C@H]1CCCN1C(=O)[C@@H](C(C)C)N=C([C@H](C(C)C)N=C([C@H]([C@H](O)C)N=C([C@@H](C(C)C)N=C(CC[C InChI=1S/C75H124N14O16/c1-20-43(15)33-34-53(91)80-54(38(5)6)68(97)87-61(46(18)90)72(101)82-56(40(9)10)69(98)83-57(41(11)12)74(103)89-36-28-32-52(89)66(95)78-50(31-27-35-76)64(93)85-59(44(16)21-2)71(100)88-62-47(19)105-75(104)58(42(13)14)84-63(92)49(23-4)7 (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopent 1476.93 9855343 BXGC0037448 .gamma.-Gurjunenepoxide C15H24O LUFORWLKICOOBH-KKZDCVFZSA-N C[C@H]1CCC2[C@@H](C34[C@H]1CCC4(O3)C)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-12(13(11,2)3)15-10(9)7-8-14(15,4)16-15/h9-12H,5-8H2,1-4H3/t9-,10-,11?,12+,14?,15?/m0/s1 220.18 91750050 BXGC0037449 mitraphyllic acid C20H22N2O4 BLXUPISDXRFTCK-GALDEACFSA-N C[C@@H]1OC=C([C@@H]2[C@@H]1CN1CC[C@@]3([C@@H]1C2)C(=Nc1c3cccc1)O)C(=O)O InChI=1S/C20H22N2O4/c1-11-13-9-22-7-6-20(15-4-2-3-5-16(15)21-19(20)25)17(22)8-12(13)14(10-26-11)18(23)24/h2-5,10-13,17H,6-9H2,1H3,(H,21,25)(H,23,24)/t11-,12-,13+,17-,20+/m0/s1 (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylic acid 354.16 193449 BXGC0037450 2-[(Z)-5-(beta-D-Glucopyranosyloxy)-2-pentenyl]-3-methyl-2-cyclopentene-1-one C17H26O7 GQQXMGOLSQFKPZ-ODWDTFMPSA-N OC[C@H]1O[C@@H](OCC/C=C\CC2=C(C)CCC2=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O7/c1-10-6-7-12(19)11(10)5-3-2-4-8-23-17-16(22)15(21)14(20)13(9-18)24-17/h2-3,13-18,20-22H,4-9H2,1H3/b3-2-/t13-,14-,15+,16-,17-/m1/s1 3-methyl-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-2-enyl]cyclopent-2-en-1-one 342.17 11359817 CHEMBL3356415 BXGC0037451 n.a C10H14N2O3 AZQATTFIIPTQIE-VIFPVBQESA-N Oc1ccc(cc1)[C@H](CN(C(=N)O)C)O InChI=1S/C10H14N2O3/c1-12(10(11)15)6-9(14)7-2-4-8(13)5-3-7/h2-5,9,13-14H,6H2,1H3,(H2,11,15)/t9-/m0/s1 210.1 BXGC0037452 n.a C15H24O2 IMAPJGYQXHREBA-AEGPPILISA-N OC[C@@]12CC[C@@H](CC2=C(CC[C@@H]1O)C)C(=C)C InChI=1S/C15H24O2/c1-10(2)12-6-7-15(9-16)13(8-12)11(3)4-5-14(15)17/h12,14,16-17H,1,4-9H2,2-3H3/t12-,14-,15+/m0/s1 236.18 BXGC0037453 2-[(1R,2R)-1,2-Dimethyl-3-(bromomethylene)cyclopentyl]-5-methylphenol C15H19BrO NMLVDTALIABULP-QBAKGOIMSA-N Br/C=C/1\CC[C@@]([C@H]1C)(C)c1ccc(cc1O)C InChI=1S/C15H19BrO/c1-10-4-5-13(14(17)8-10)15(3)7-6-12(9-16)11(15)2/h4-5,8-9,11,17H,6-7H2,1-3H3/b12-9+/t11-,15+/m0/s1 2-[(1R,2R,3E)-3-(bromomethylidene)-1,2-dimethylcyclopentyl]-5-methylphenol 294.06 12305606 BXGC0037454 Melittoside C21H32O15 LZKBAGSBRBMVBE-GVKBFFPQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2C(=C[C@H]3O)CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O15/c22-4-7-3-10(25)21(36-20-17(31)15(29)13(27)9(6-24)34-20)1-2-32-18(11(7)21)35-19-16(30)14(28)12(26)8(5-23)33-19/h1-3,8-20,22-31H,4-6H2/t8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+,20+,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 524.17 11968737 CHEMBL3810093 BXGC0037455 Isocorniculatolide A C18H18O4 JQXBHAOCMVWRCI-UHFFFAOYSA-N O=C1OCCCc2ccc(c(c2)Oc2ccc(CC1)cc2)O InChI=1S/C18H18O4/c19-16-9-5-14-2-1-11-21-18(20)10-6-13-3-7-15(8-4-13)22-17(16)12-14/h3-5,7-9,12,19H,1-2,6,10-11H2 298.12 57331848 CHEMBL2012174 BXGC0037456 Kadsurenone C21H24O5 VDYACOATPFOZIO-UBWHGVKJSA-N C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21+/m1/s1 (2S,3R,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one 356.16 122159 50001747 CHEMBL296958 BXGC0037457 Diphylloside A C38H48O20 WCUYANMOZSMFCP-UHFFFAOYSA-N OCC1OC(OC2C(OC(C(C2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)OC2OC(CO)C(C(C2O)O)O)c2ccc(cc2)O)C(C(C1O)O)O InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-36-30(50)27(47)24(44)20(11-39)54-36)10-18(42)22-26(46)34(32(56-33(17)22)15-5-7-16(41)8-6-15)57-38-35(29(49)23(43)14(3)52-38)58-37-31(51)28(48)25(45)21(12-40)55-37/h4-8,10,14,20-21,23-25,27-31,35-45,47-51H,9,11-12H2, 3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 824.27 11765972 BXGC0037458 Triptofordin D1 C34H38O10 HENBNJDVUGKKNF-RMHUZIACSA-N CC(=O)OCC12[C@H](CC[C@](C32OC(C(C(=O)[C@H]1Oc1ccccc1)C3OC(=O)C)(C)C)(C)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C34H38O10/c1-21(35)40-20-33-25(43-26(37)17-16-23-12-8-6-9-13-23)18-19-32(5,39)34(33)29(41-22(2)36)27(31(3,4)44-34)28(38)30(33)42-24-14-10-7-11-15-24/h6-17,25,27,29-30,39H,18-20H2,1-5H3/b17-16+/t25-,27?,29?,30+,32-,33?,34?/m0/s1 606.25 5322128 BXGC0037459 camphidine C10H19N CHRAJVQLWOMYQI-SCZZXKLOSA-N CC1(C)[C@H]2CNC[C@]1(C)CC2 InChI=1S/C10H19N/c1-9(2)8-4-5-10(9,3)7-11-6-8/h8,11H,4-7H2,1-3H3/t8-,10+/m1/s1 (1S,5R)-5,8,8-trimethyl-3-azabicyclo[3.2.1]octane 153.15 101681 BXGC0037460 Dichotomoside E C20H30O9 XTIIKSGREOOAOR-XIKSMUEASA-N CCCCOC(=O)CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H30O9/c1-3-4-9-27-16(22)8-6-12-5-7-13(14(10-12)26-2)28-20-19(25)18(24)17(23)15(11-21)29-20/h5,7,10,15,17-21,23-25H,3-4,6,8-9,11H2,1-2H3/t15-,17-,18+,19-,20-/m1/s1 butyl 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate 414.19 11327449 BXGC0037461 saucerneol F C30H32O8 XYQJFJKRYAIFAO-QWINLJBDSA-N COc1cc(ccc1OC(C(c1ccc2c(c1)OCO2)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C30H32O8/c1-16-17(2)30(21-6-9-23-27(13-21)36-15-34-23)38-29(16)20-7-10-24(25(12-20)32-4)37-18(3)28(31)19-5-8-22-26(11-19)35-14-33-22/h5-13,16-18,28-31H,14-15H2,1-4H3/t16-,17-,18?,28?,29+,30+/m1/s1 1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol 520.21 25135810 BXGC0037462 millettocalyxin A C18H14O6 WTLDVCUMPOWRCG-UHFFFAOYSA-N COc1c(ccc2c1OCO2)c1cc(=O)c2c(o1)cc(cc2)OC InChI=1S/C18H14O6/c1-20-10-3-4-11-13(19)8-16(24-15(11)7-10)12-5-6-14-18(17(12)21-2)23-9-22-14/h3-8H,9H2,1-2H3 7-methoxy-2-(4-methoxy-1,3-benzodioxol-5-yl)chromen-4-one 326.08 44257581 BXGC0037463 n.a C36H48O15 KJSXTSKECSXGTJ-BFPPADSBSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(cc3c(c2O)[C@@]24CC[C@@](OC2)(C([C@@H]4C[C@@H]3OC(=O)C)(C)C)O)C(C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C36H48O15/c1-16(2)22-12-23-24(46-18(4)38)13-26-34(8,9)36(43)11-10-35(26,15-45-36)27(23)28(42)29(22)51-33-32(49-21(7)41)31(48-20(6)40)30(47-19(5)39)25(50-33)14-44-17(3)37/h12,16,24-26,30-33,42-43H,10-11,13-15H2,1-9H3/t24-,25+,26-,30+,31-,32+,33-,3 720.3 BXGC0037464 marinobufagenin C24H32O5 JMNQTHQLNRILMH-OBBGIPBRSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1 400.22 11969465 BXGC0037465 (2E,4E,7R)-2,7-Dimethyl-8-(beta-D-glucopyranosyloxy)-2,4-octadiene-1-ol C16H28O7 BMZXRCYRAQEICG-UGEXXJHWSA-N OC/C(=C/C=C/C[C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)/C InChI=1S/C16H28O7/c1-10(7-17)5-3-4-6-11(2)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h3-5,11-21H,6-9H2,1-2H3/b4-3+,10-5+/t11-,12-,13-,14+,15-,16-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2R,4E,6E)-8-hydroxy-2,7-dimethylocta-4,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 332.18 11099620 BXGC0037466 methiin C4H9NO3S ZZLHPCSGGOGHFW-KTCWOMIQSA-N C[S@](=O)C[C@@H](C(=O)O)N InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9-/m0/s1 (2R)-2-azaniumyl-3-[(S)-methylsulfinyl]propanoate 151.03 9578071 BXGC0037467 n.a C13H16Cl6N2O2 SQXOACQRLIPUKW-GTXMIYDTSA-N O=C1[C@H](N=C(/C(=C\[C@@H](C(Cl)(Cl)Cl)C)/N1C)O)C[C@H](C(Cl)(Cl)Cl)C InChI=1S/C13H16Cl6N2O2/c1-6(12(14,15)16)4-8-11(23)21(3)9(10(22)20-8)5-7(2)13(17,18)19/h5-8H,4H2,1-3H3,(H,20,22)/b9-5+/t6-,7+,8-/m1/s1 441.93 BXGC0037468 n.a C70H104O32 MNXFXXWQAAMVMW-PUYVOJRZSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OC(=O)C=Cc2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O[C InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74 1456.65 BXGC0037469 n.a C55H88O28 JEZPXYCBSCDKHB-XEBGTMODSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@H]([C@]3(C[C@H]2O)C)CC(=O)[C@]2([C@H]4C[C@@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C InChI=1S/C55H88O28/c1-19-7-8-55(74-16-19)20(2)34-28(83-55)10-24-22-6-5-21-9-27(25(59)12-53(21,3)23(22)11-33(61)54(24,34)4)75-50-44(71)40(67)45(31(15-58)78-50)80-52-47(82-51-43(70)39(66)36(63)29(13-56)76-51)46(38(65)30(14-57)77-52)81-49-42(69)37(64)32(18-7 1196.55 BXGC0037470 [5-(5-hydroxy-3,6,7-trimethoxy-4-oxo-chromen-2-yl)-2-methoxy-phenyl] Benzoate C26H22O9 ZOSSZDQPAOYKCU-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)OC(=O)c1ccccc1)OC InChI=1S/C26H22O9/c1-30-16-11-10-15(12-17(16)35-26(29)14-8-6-5-7-9-14)23-25(33-4)22(28)20-18(34-23)13-19(31-2)24(32-3)21(20)27/h5-13,27H,1-4H3 [5-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] benzoate 478.13 10928896 CHEMBL462317 BXGC0037471 punicalagin C48H28O30 ZJVUMAFASBFUBG-OGJBWQGYSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3- 1084.07 16149716 BXGC0037472 dictamdiol B C15H18O5 XWGNIHFUPLLNBR-GVUJHPQVSA-N O=C1O[C@@H](c2cocc2)[C@]2(C(=C(C)[C@@H](CC2)O)[C@@H]1O)C InChI=1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12+,13+,15-/m1/s1 (1R,4S,6R,8aR)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one 278.12 24799852 CHEMBL256353 BXGC0037473 7Z,10Z-hexadecadienoic acid C16H28O2 WPJGPAAPSBVXNU-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCC(=O)O InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10H,2-5,8,11-15H2,1H3,(H,17,18)/b7-6-,10-9- (7Z,10Z)-hexadeca-7,10-dienoic acid 252.21 13932172 BXGC0037474 n.a C21H32O4 OZCCIQWXTAYLLL-ZFVZRCHVSA-N COC(=O)[C@H]1CC[C@@H]2[C@H]([C@@H]1C=C)CC[C@H]1[C@]2(C)CC(=O)[C@H](C1(C)C)O InChI=1S/C21H32O4/c1-6-12-13-8-10-17-20(2,3)18(23)16(22)11-21(17,4)15(13)9-7-14(12)19(24)25-5/h6,12-15,17-18,23H,1,7-11H2,2-5H3/t12-,13-,14-,15+,17+,18+,21+/m0/s1 348.23 BXGC0037475 Mussaenoside C17H26O10 XBGJTRDIWPEIMG-UDGLQPROSA-N OC[C@H]1O[C@@H](OC2OC=C(C3C2C(C)(O)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7?,9-,10?,11-,12+,13-,15?,16+,17?/m1/s1 methyl 7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 390.15 10068954 BXGC0037476 n.a C37H30O17 WTDIVRQKBMYARS-FHZXTKKDSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C37H30O17/c38-15-1-2-16-26(9-15)52-35(13-5-22(43)31(48)23(44)6-13)33(50)28(16)29-19(40)11-18(39)17-10-27(53-37(51)14-7-24(45)32(49)25(46)8-14)34(54-36(17)29)12-3-20(41)30(47)21(42)4-12/h1-9,11,27-28,33-35,38-50H,10H2/t27-,28-,33+,34-,35-/m1/s1 [(2R,3R)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 746.15 101995290 BXGC0037477 (Z)-2-Methyl-4-[(1R,14aS)-3,3,11-trimethyl-6alpha-methoxy-7,15-dioxo-8-hydroxy-11beta-(4-methyl-3-pentenyl)-13-(3-methyl-2-butenyl)-1alpha,5alpha-methano-3abeta,4,5,6,6abeta,7-hexahydro-3H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-1-yl]-2-butenoic acid C39H48O9 WRIWCDIPAFGNEY-AFXVHKFFSA-N CO[C@H]1[C@@H]2C[C@@H]3[C@]4([C@H]1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=C[C@@](O4)(C)CCC=C(C)C)[C@@](C2=O)(C/C=C(\C(=O)O)/C)OC3(C)C InChI=1S/C39H48O9/c1-20(2)11-10-16-37(8)17-15-23-29(40)27-30(41)28-33(45-9)25-19-26-36(6,7)48-38(34(25)42,18-14-22(5)35(43)44)39(26,28)47-32(27)24(31(23)46-37)13-12-21(3)4/h11-12,14-15,17,25-26,28,33,40H,10,13,16,18-19H2,1-9H3,(H,43,44)/b22-14-/t25-,26-,2 660.33 101377134 BXGC0037478 n.a C30H52O2 FDNWHCZIHBJRLP-QPXFVWTMSA-N C[C@@H]1[C@@H]2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CC[C@@]1(C)O)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O InChI=1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,26+,27+,28-,29-,30-/m1/s1 444.4 BXGC0037479 n.a C53H84O21 VSWXIKJDYJMVEU-PWDDVJEOSA-N CC[C@@H]([C@@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@](O2)(OC)CCC(=C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O)C InChI=1S/C53H84O21/c1-10-24(3)38(57)47(64)70-35-22-67-50(46(45(35)69-27(6)55)73-49-44(63)41(60)39(58)26(5)68-49)72-36-18-29(56)17-28-11-12-30-31(52(28,36)8)14-15-51(7)32(30)19-33-37(51)25(4)53(65-9,74-33)16-13-23(2)21-66-48-43(62)42(61)40(59)34(20-54)71-4 1056.55 BXGC0037480 n.a C30H48O7 APTNOIWSCDBIAS-XZJIMPIJSA-N OCC1(CO)[C@H](O)[C@@H](O)C[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(C)C[C@@H](O)[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19+,20-,21+,22-,23-,26+,27-,28+,30-/m1/s1 520.34 BXGC0037481 PAPUAFORIN E C31H44O4 FJWIFMCUHVVWDK-IVOSJFOISA-N CC(=CC[C@@H]1C[C@@]2(C)C3=C(C(=O)[C@@]([C@@]1(C)CCC=C(C)C)(C2=O)C(=O)C(C)C)C=CC(O3)(C)C)C InChI=1S/C31H44O4/c1-19(2)12-11-16-30(10)22(14-13-20(3)4)18-29(9)26-23(15-17-28(7,8)35-26)25(33)31(30,27(29)34)24(32)21(5)6/h12-13,15,17,21-22H,11,14,16,18H2,1-10H3/t22-,29+,30+,31-/m1/s1 480.32 11027256 CHEMBL459419 BXGC0037482 3-[(E)-2-(4-Hydroxyphenyl)Ethenyl]-5-Methoxyphenol C15H14O3 KUWZXOMQXYWKBS-NSCUHMNNSA-N COc1cc(/C=C/c2ccc(cc2)O)cc(c1)O InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ 3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol 242.09 5473050 CHEMBL498917 BXGC0037483 annoglaxin C35H62O8 MLGJWMBFVBVZQY-YKAMULJSSA-N CCCCCCCCCC[C@@H](C[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCC(=O)CCC[C@@H](CCCCCC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-12-17-30(38)25-32(40)34-23-22-33(43-34)31(39)21-20-29(37)19-14-18-28(36)16-13-10-11-15-27-24-26(2)42-35(27)41/h24,26,28,30-34,36,38-40H,3-23,25H2,1-2H3/t26-,28+,30-,31+,32+,33+,34+/m0/s1 (2S)-4-[(6R,13R)-13-[(2R,5R)-5-[(1R,3S)-1,3-dihydroxytridecyl]oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl]-2-methyl-2H-furan-5-one 610.44 10746306 CHEMBL455022 BXGC0037484 n.a C13H14O4 RTNQVKQMVIXUPZ-DRZSPHRISA-N O=C1C=CC[C@H](O1)[C@@H]([C@H](c1ccccc1)O)O InChI=1S/C13H14O4/c14-11-8-4-7-10(17-11)13(16)12(15)9-5-2-1-3-6-9/h1-6,8,10,12-13,15-16H,7H2/t10-,12-,13-/m0/s1 234.09 118722979 CHEMBL3358623 BXGC0037485 Muricatocin B C35H64O8 QAIKIRDKCUWJQV-OWCUFXHZSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](C[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)20-19-30(38)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31-,32+,33+,34+/m0/s1 (2S)-2-methyl-4-[(2R,8R,10S,13R)-2,8,10,13-tetrahydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 612.46 44584144 CHEMBL451539 BXGC0037486 Kaura-11-ene-16alpha,19-diol 19-acetate C22H34O3 YAEBBOYLVMTKML-FFFWSKEGSA-N CC(=O)OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C=C[C@H](C1)[C@](C3)(C)O)C InChI=1S/C22H34O3/c1-15(23)25-14-19(2)9-5-10-20(3)17(19)8-11-22-12-16(6-7-18(20)22)21(4,24)13-22/h6-7,16-18,24H,5,8-14H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+/m1/s1 346.25 101615189 BXGC0037487 5-[5-(4-Hydroxy-Benzyl)-4-(4-Methoxy-Benzyl)-1-Methyl-1H-Imidazol-2-Ylamino]-3-Methyl-Imidazole-2,4-Dione C23H23N5O4 REQFUGYVPAQCTH-UHFFFAOYSA-N COc1ccc(cc1)Cc1nc(n(c1Cc1ccc(cc1)O)C)N=C1N=C(N(C1=O)C)O InChI=1S/C23H23N5O4/c1-27-19(13-15-4-8-16(29)9-5-15)18(12-14-6-10-17(32-3)11-7-14)24-22(27)25-20-21(30)28(2)23(31)26-20/h4-11,29H,12-13H2,1-3H3,(H,24,25,26,31) 5-[[5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione 433.18 135455949 50066984 CHEMBL339727 BXGC0037488 Kaempferol 3-(3,6-di-p-coumaroylglucoside) C39H32O15 NFSCOXCDAAETPI-WSLAOOLZSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)37(53-31(46)16-6-21-3-11-24(41)12-4-21)35(49)39(52-29)54-38-34(48)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,33,35,37,39-44,47,49H,19H2/b15-5+,16-6+/t29-,33-,35-,37 [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 740.17 10032927 CHEMBL446770 BXGC0037489 Artocarpuate B C32H54O4 JHDNABHKRZPKSC-PLGGWPGBSA-N CC(=O)O[C@@H]1C[C@@]2([C@]([C@H]1[C@@H](CCCC(O)(C)C)C)(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C InChI=1S/C32H54O4/c1-20(10-9-14-27(3,4)35)26-22(36-21(2)33)18-30(8)24-12-11-23-28(5,6)25(34)13-15-31(23)19-32(24,31)17-16-29(26,30)7/h20,22-26,34-35H,9-19H2,1-8H3/t20-,22-,23+,24+,25+,26+,29-,30+,31-,32+/m1/s1 502.4 16112794 BXGC0037490 Lespeflorin G10 C21H22O4 ZEHIHNBSUKPKMF-PXNSSMCTSA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C)COc1c3ccc(c1)O)C InChI=1S/C21H22O4/c1-11(2)4-6-15-19(23)12(3)8-16-17-10-24-18-9-13(22)5-7-14(18)20(17)25-21(15)16/h4-5,7-9,17,20,22-23H,6,10H2,1-3H3/t17-,20-/m0/s1 (6aR,11aR)-8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 338.15 25242998 CHEMBL550775 BXGC0037491 atromentin C18H12O6 FKQQKMGWCJGUCS-UHFFFAOYSA-N Oc1ccc(cc1)C1=C(O)C(=O)C(=C(C1=O)O)c1ccc(cc1)O InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione 324.06 99148 BXGC0037492 MEGxp0_001165 C14H12O3 IXJPPNJJWDTLQX-DAFODLJHSA-N Oc1ccc(cc1)/C=C/c1ccc(cc1O)O InChI=1S/C14H12O3/c15-12-6-2-10(3-7-12)1-4-11-5-8-13(16)9-14(11)17/h1-9,15-17H/b4-1+ 4-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol 228.08 10130775 CHEMBL2260730 BXGC0037493 n.a C22H32O4 VZMATVDJEYJHLC-MCFFVMPBSA-N CO[C@@H]1C[C@@H]2C(C)(C)C(=O)CC[C@@]2(c2c1cc(C(C)C)c(c2O)OC)C InChI=1S/C22H32O4/c1-12(2)13-10-14-15(25-6)11-16-21(3,4)17(23)8-9-22(16,5)18(14)19(24)20(13)26-7/h10,12,15-16,24H,8-9,11H2,1-7H3/t15-,16-,22+/m1/s1 360.23 BXGC0037494 n.a C19H29NO7 GUCAZZVOPNEPFJ-YUYDYDLYSA-N CC[C@@H]1C(=O)O[C@@H]2CCN(C)CC=C(C2=O)COC(=O)[C@]([C@@H]([C@H]1O)C)(C)O InChI=1S/C19H29NO7/c1-5-13-15(21)11(2)19(3,25)18(24)26-10-12-6-8-20(4)9-7-14(16(12)22)27-17(13)23/h6,11,13-15,21,25H,5,7-10H2,1-4H3/b12-6-/t11-,13+,14-,15-,19-/m1/s1 383.19 BXGC0037495 daphneresinol C20H26O7 YGZVYTHCDLUFFA-HNNXBMFYSA-N OC[C@H](C(c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O)C(CO)CO InChI=1S/C20H26O7/c1-26-18-7-12(3-5-16(18)24)20(15(11-23)14(9-21)10-22)13-4-6-17(25)19(8-13)27-2/h3-8,14-15,20-25H,9-11H2,1-2H3/t15-/m0/s1 (2R)-2-[bis(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol 378.17 45481969 CHEMBL574120 BXGC0037496 notoginsenoside-R1 C47H80O18 LLPWNQMSUYAGQI-ZHXKDDOMSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H](C2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1 (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1 932.53 118701272 BXGC0037497 campesteryl ferulate C38H56O4 SWIWTAJTJOYCTB-NMYXBGBTSA-N COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)C)C)C)C2)C)ccc1O InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12,16-17,22,24-26,29-33,39H,8-9,13-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,29+,30+,31-,32+,33+,37+,38-/ [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 576.42 15056832 CHEMBL3800431 BXGC0037498 Pimara-7,15-dien-3-one C20H30O YAXFLCDQLAZOPS-UHFFFAOYSA-N C=CC1(C)CCC2C(=CCC3C2(C)CCC(=O)C3(C)C)C1 InChI=1S/C20H30O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-16H,1,8-13H2,2-5H3 7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one 286.23 625348 BXGC0037499 Palbinone C22H30O4 KIAKLFLISZCITK-PPAUHQMUSA-N O=C1C(=C2[C@](C1=O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H](C3(C)C)O)O InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1 (3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione 358.21 9841735 CHEMBL575924 BXGC0037500 n.a C36H62O8 CKUVNOCSBYYHIS-LVFPYLGXSA-N OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)C3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)C(C(C1O)O)O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23?,24?,25?,26-,27?,28?,29?,30?,31?,33-,34+,35+,36-/m0/s 2-[[(3S,8R,10R,12R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 622.44 BXGC0037501 n.a C15H24O2 DHOMMAYDBREASS-XLWJZTARSA-N C=C1CC[C@]2([C@@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)O2)C(C)C InChI=1S/C15H24O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,16)12(11)13(15)17-15/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m1/s1 236.18 BXGC0037502 n.a C16H14O5 YZRDRHDKXCBEEY-BONVTDFDSA-N COc1cc(O)c2c(c1)C=C[C@@H]1[C@@H]2C(=O)C(=CC1=O)OC InChI=1S/C16H14O5/c1-20-9-5-8-3-4-10-11(17)7-13(21-2)16(19)15(10)14(8)12(18)6-9/h3-7,10,15,18H,1-2H3/t10-,15-/m0/s1 286.08 BXGC0037503 Notoginsenoside J C42H74O16 YFXPRCDUBFSHJY-QHLSTZDUSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC(C(O)(C)C)O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H74O16/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8,14-11-26(47)38(3,4)54)58-36-33(53)31(51)29(49)23(18-44)57-36)9-13-40(27,6)41(24,7)16-21(34(37)39)55-35-32(52)30(50)28(48)22(17-43)56-35/h19-36,43-54H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+, (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5,6-dihydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-c 834.5 101704414 BXGC0037504 methyl 7-oxodehydroabietate C21H28O3 URPBIQPJABGDJD-HMXCVIKNSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(C)C)C InChI=1S/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20-,21-/m1/s1 methyl (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate 328.2 220347 CHEMBL451732 BXGC0037505 Isohyperoside C21H20O12 OPJZLUXFQFQYAI-KJWNNRNJSA-N OCC([C@@H]1O[C@H]([C@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)O InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12?,16-,17+,19+,21+/m1/s1 3-[(2S,3S,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 464.1 10226724 BXGC0037506 Clauraila C C19H17NO3 PCLJYOVKGSBXJW-UHFFFAOYSA-N COC(=O)c1ccc2c(c1)c1c([nH]2)ccc2c1C=CC(O2)(C)C InChI=1S/C19H17NO3/c1-19(2)9-8-12-16(23-19)7-6-15-17(12)13-10-11(18(21)22-3)4-5-14(13)20-15/h4-10,20H,1-3H3 307.12 51039827 CHEMBL1689797 BXGC0037507 Isoscoparin H C20H30O5 PMYOFNQCRLZIEX-YRBBUVQRSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C(=O)C[C@H]([C@H]1O)C(=C)[C@H]3O)C InChI=1S/C20H30O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11,13-17,21,23-25H,1,4-9H2,2-3H3/t11-,13+,14+,15-,16+,17+,18+,19+,20+/m0/s1 350.21 25209064 CHEMBL551365 BXGC0037508 putrescine C4H12N2.ClH BPHGMWVJJCWDPB-UHFFFAOYSA-N NCCCCN.Cl InChI=1S/C4H12N2.ClH/c5-3-1-2-4-6;/h1-6H2;1H butane-1,4-diamine;hydrochloride 88.1 5351466 CHEMBL1255652 BXGC0037509 n.a C69H102O31 MRFSJXKHMLJMDI-WZRGUVKWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O[C@@H]2OC[C@@H]([C@@H] InChI=1S/C69H102O31/c1-29-53(97-58-49(81)45(77)39(27-91-58)95-57-48(80)43(75)35(73)26-90-57)47(79)51(83)59(92-29)98-55-52(84)54(96-42(74)15-11-31-10-13-36(88-8)37(22-31)89-9)30(2)93-61(55)100-63(87)68-19-18-64(3,4)23-33(68)32-12-14-40-65(5)24-34(72)56(99- 1426.64 BXGC0037510 Isopulegol C10H18O ZYTMANIQRDEHIO-OPRDCNLKSA-N C[C@@H]1CC[C@@H]([C@@H](C1)O)C(=C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 (1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol 154.14 7057941 CHEMBL3120659 BXGC0037511 Isoginsenoside Rh3 C36H60O7 PHLXREOMFNVWOH-DNQFHFKUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C/CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11+/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/ 604.43 122196267 CHEMBL3634639 BXGC0037512 Furodysin C15H20O DIPYJSWOBDKTRL-CHWSQXEVSA-N CC1=C[C@H]2[C@@H](CC1)C(C)(C)c1c(C2)cco1 InChI=1S/C15H20O/c1-10-4-5-13-12(8-10)9-11-6-7-16-14(11)15(13,2)3/h6-8,12-13H,4-5,9H2,1-3H3/t12-,13-/m1/s1 (4aS,8aR)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran 216.15 10878576 BXGC0037513 Neoboutonin C17H18O4 PYGWCJYJAFKWQP-UHFFFAOYSA-N COc1cc2c(c3c1cc(C)c(c3)O)C(=O)C(C2(C)C)O InChI=1S/C17H18O4/c1-8-5-9-10(6-12(8)18)14-11(7-13(9)21-4)17(2,3)16(20)15(14)19/h5-7,16,18,20H,1-4H3 2,8-dihydroxy-5-methoxy-3,3,7-trimethyl-2H-cyclopenta[a]naphthalen-1-one 286.12 10869884 BXGC0037514 1,3-cyclooctadiene C8H12 RRKODOZNUZCUBN-CCAGOZQPSA-N C1CCC=CC=CC1 InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2- (1Z,3Z)-cycloocta-1,3-diene 108.09 299882 BXGC0037515 3,4-Dihydroxydihydgaroaroiuran C16H28O2 CQQWRHPPLMCGOK-POIRJBCUSA-N O[C@H]1CCC2(C3([C@]1(C)O)C[C@@H](C(C3)(C)C)CC2)C InChI=1S/C16H28O2/c1-13(2)10-16-9-11(13)5-7-14(16,3)8-6-12(17)15(16,4)18/h11-12,17-18H,5-10H2,1-4H3/t11-,12-,14?,15+,16?/m0/s1 252.21 5316758 BXGC0037516 Usambarensine C29H28N4 VUMZOPMHFVDIMF-NLLHOBBWSA-N C/C=C\1/CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1c2cccc1)[nH]c1c3cccc1 InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1 (2R,3E,12bS)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine 432.23 5281413 CHEMBL490322 BXGC0037517 4-hydroxyphenylacetone C9H10O2 VWMVAQHMFFZQGD-UHFFFAOYSA-N CC(=O)Cc1ccc(cc1)O InChI=1S/C9H10O2/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,11H,6H2,1H3 1-(4-hydroxyphenyl)propan-2-one 150.07 7019274 50315101 CHEMBL1090553 BXGC0037518 TATARINOID C C21H28O7 FJJBIBNVGUIBAM-GFCCVEGCSA-N COc1cc(OC)c(cc1C(c1cc(OC)c(cc1OC)OC)[C@H](O)C)OC InChI=1S/C21H28O7/c1-12(22)21(13-8-17(25-4)19(27-6)10-15(13)23-2)14-9-18(26-5)20(28-7)11-16(14)24-3/h8-12,21-22H,1-7H3/t12-/m1/s1 (2R)-1,1-bis(2,4,5-trimethoxyphenyl)propan-2-ol 392.18 46848159 CHEMBL1165409 BXGC0037519 ochraceolide C C30H42O4 BZYBPXXQSABSLD-POUSFQHBSA-N O=C1O[C@H]2[C@@H](C1=C)[C@@H]1[C@@](C2)(C)CC[C@@]2([C@H]1CC[C@H]1[C@@]2(C)CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H42O4/c1-16-22-19(34-25(16)33)15-27(4)12-13-29(6)17(23(22)27)8-9-20-28(5)11-10-21(32)26(2,3)24(28)18(31)14-30(20,29)7/h17,19-20,22-24H,1,8-15H2,2-7H3/t17-,19+,20+,22+,23+,24-,27-,28+,29+,30+/m0/s1 466.31 44576109 CHEMBL519879 BXGC0037520 pterosides C20H28O9 QUCQWGWEDCGWFJ-NLKQLHMRSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2CO)C(=O)[C@H]([C@@H]3O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O9/c1-8-5-11-14(16(24)9(2)15(11)23)12(6-21)10(8)3-4-28-20-19(27)18(26)17(25)13(7-22)29-20/h5,9,13,15,17-23,25-27H,3-4,6-7H2,1-2H3/t9-,13+,15-,17+,18-,19+,20+/m0/s1 (2S,3S)-3-hydroxy-7-(hydroxymethyl)-2,5-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 412.17 191640 BXGC0037521 Apuleirin C20H20O9 PUQUTQSJJJMRPS-UHFFFAOYSA-N COc1cc(cc(c1OC)O)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)O InChI=1S/C20H20O9/c1-24-12-8-11-14(19(27-4)15(12)22)16(23)20(28-5)17(29-11)9-6-10(21)18(26-3)13(7-9)25-2/h6-8,21-22H,1-5H3 6-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one 404.11 44258047 BXGC0037522 alpha-agarofuran C15H24O ZLQADKTVJQXDIG-SNPRPXQTSA-N CC1=CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1 220.18 10857022 BXGC0037523 [2-(3-benzoyloxy-4-methoxy-phenyl)-3,6,7-trimethoxy-4-oxo-chromen-5-yl] Benzoate C33H26O10 YCVPZUVDLDIFOQ-UHFFFAOYSA-N COc1ccc(cc1OC(=O)c1ccccc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC(=O)c1ccccc1)OC InChI=1S/C33H26O10/c1-37-22-16-15-21(17-23(22)42-32(35)19-11-7-5-8-12-19)28-31(40-4)27(34)26-24(41-28)18-25(38-2)29(39-3)30(26)43-33(36)20-13-9-6-10-14-20/h5-18H,1-4H3 [5-(5-benzoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] benzoate 582.15 11006401 CHEMBL442648 BXGC0037524 3alpha,6beta-Ditigloyloxytropan-7beta-ol C18H27NO5 FRQMNJFBOJQRAQ-LPZDQORVSA-N C/C=C(/C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@@H]([C@@H]2O)OC(=O)/C(=C/C)/C)C)\C InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13-,14+,15-,16+/m1/s1 337.19 129644121 BXGC0037525 n.a C34H48O7 LWSLYKYCCRDVSS-GOLHVBARSA-N O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@H](OC(=O)c1ccccc1)CCC(O)(C)C)(O)C)C)C InChI=1S/C34H48O7/c1-30(2,38)15-14-28(41-29(37)21-9-7-6-8-10-21)33(5,39)27-13-18-34(40)24-20-26(36)25-19-22(35)11-16-31(25,3)23(24)12-17-32(27,34)4/h6-10,20,22-23,25,27-28,35,38-40H,11-19H2,1-5H3/t22-,23-,25-,27-,28+,31+,32+,33+,34+/m0/s1 568.34 BXGC0037526 n.a C21H22N2O4 BJTCLTIDRHFSRO-GKTHTKQVSA-N COc1cc(/C=C/C[C@@]23C[C@H](N[C@@H]2Nc2c3cccc2)C(=O)O)ccc1O InChI=1S/C21H22N2O4/c1-27-18-11-13(8-9-17(18)24)5-4-10-21-12-16(19(25)26)23-20(21)22-15-7-3-2-6-14(15)21/h2-9,11,16,20,22-24H,10,12H2,1H3,(H,25,26)/b5-4+/t16-,20-,21-/m0/s1 366.16 BXGC0037527 n.a C29H40O16 IPVONKABOQLBGH-JQFYTERDSA-N OC[C@@H]1O[C@H](O[C@H]2C=C(C)[C@@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3/t11-,12+,13+,14-,15+,16-,17+,18-,19-,20-,21-,22-,23+,25+,2 644.23 BXGC0037528 licoricidin C26H32O5 GBRZTUJCDFSIHM-QGZVFWFLSA-N COc1c2C[C@H](COc2cc(c1CC=C(C)C)O)c1ccc(c(c1O)CC=C(C)C)O InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3/t17-/m1/s1 424.22 133611882 BXGC0037529 brandisianin A C22H22O7 VFNNZAGIIRJDBX-UHFFFAOYSA-N COc1cc(OCC=C(C)C)c(cc1c1coc2c(c1=O)c(O)cc(c2)O)OC InChI=1S/C22H22O7/c1-12(2)5-6-28-19-10-17(26-3)14(9-18(19)27-4)15-11-29-20-8-13(23)7-16(24)21(20)22(15)25/h5,7-11,23-24H,6H2,1-4H3 3-[2,5-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]-5,7-dihydroxychromen-4-one 398.14 24763480 CHEMBL251084 BXGC0037530 cannabiscitrin C21H20O13 ZJYAVUPWMNHHEU-GFOOFYSOSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1 2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one 480.09 5486615 BXGC0037531 Cyanin C27H30O16 RDFLLVCQYHQOBU-ZOTFFYTFSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 612.17 441688 50005093 CHEMBL2425137 BXGC0037532 [(2R,3R,4R,5R)-2-(4-Amino-2-Oxopyrimidin-1-Yl)-4-Hydroxy-5-(Hydroxymethyl)Oxolan-3-Yl] Dihydrogen Phosphate C9H14N3O8P YQUAKORMLHPSLZ-XVFCMESISA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1ccc(=N)nc1O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate 323.05 101544 DB03765 C2P 50298711 CHEMBL582887 BXGC0037533 Eudesma-3,7(11)-diene C15H24 WNRBYZQFEBIUGD-LSDHHAIUSA-N CC1=CCC[C@]2([C@H]1CC(=C(C)C)CC2)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,14H,5,7-10H2,1-4H3/t14-,15+/m0/s1 (4aR,8aR)-5,8a-dimethyl-3-propan-2-ylidene-1,2,4,4a,7,8-hexahydronaphthalene 204.19 6432648 BXGC0037534 n.a C21H38O10 WYZMMUAUJZZQCB-SXULLJIRSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@@H]2[C@@](C)(O)CC[C@@H]3O)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17+,18+,20+,21+/m1/s1 450.25 BXGC0037535 [(13R)-7alpha-Hydroperoxylabda-8,14-diene-13-yl]4-O-acetyl-6-deoxy-alpha-L-idopyranoside C28H46O8 CYFQGASFWKNUEE-PEJODWCSSA-N OO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C(=C1C)CC[C@@](O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C)(C=C)C)C InChI=1S/C28H46O8/c1-9-27(7,35-25-23(31)22(30)24(17(3)33-25)34-18(4)29)14-11-19-16(2)20(36-32)15-21-26(5,6)12-10-13-28(19,21)8/h9,17,20-25,30-32H,1,10-15H2,2-8H3/t17-,20+,21-,22+,23+,24+,25-,27-,28+/m0/s1 [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate 510.32 11049491 CHEMBL483433 BXGC0037536 Silidianin C25H24O9 HXHYQCUNHFPZPC-KKVVUTKSSA-N COc1cc(ccc1O)C1[C@@H]2C=C([C@@H]3C1CO[C@@]3(C2)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H24O9/c1-32-17-5-10(2-3-15(17)27)19-11-4-13(21-14(19)9-33-25(21,31)8-11)24-23(30)22(29)20-16(28)6-12(26)7-18(20)34-24/h2-7,11,14,19,21,23-24,26-28,30-31H,8-9H2,1H3/t11-,14?,19?,21-,23+,24-,25-/m1/s1 468.14 49775709 BXGC0037537 (9S,10R)-9,10-Dihydroxy-8,8-Dimethyl-9,10-Dihydropyrano[2,3-F]Chromen-2-One C14H14O5 HKXQUNNSKMWIKJ-YPMHNXCESA-N O=c1ccc2c(o1)c1c(cc2)OC([C@H]([C@@H]1O)O)(C)C InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m1/s1 (9S,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one 262.08 11436940 CHEMBL1452260 BXGC0037538 n.a C40H58N4O11 MBWKRBFITOTZCF-FHQRUICKSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCCCC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C40H58N4O11/c1-23(45)53-33-32(24-12-13-30(47)52-22-24)38(3)18-15-26-27(40(38)34(33)55-40)16-19-39(51)21-25(14-17-37(26,39)2)54-31(48)11-7-5-4-6-10-29(46)44-28(35(49)50)9-8-20-43-36(41)42/h12-13,22,25-28,32-34,51H,4-11,14-21H2,1-3H3,(H,44,46)(H,49 770.41 BXGC0037539 Stenophyllol B C42H32O9 UXHSAOFTHSNXMK-RHTQMFJXSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@H]2[C@@H](Oc3c2c([C@H]2[C@H]1c1cc(O)cc(c1[C@@H]2c1ccc(cc1)O)O)cc(c3)O)c1ccc(cc1)O)O InChI=1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35+,39-,40+,41+,42-/m0/s1 680.2 10794663 BXGC0037540 n.a C53H90O45 RYHZSFNAGFOCEZ-BIGVAJIVSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H]([C@@H]([C@H]3O)O)CO)[C@@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O[C@ InChI=1S/C53H90O45/c54-1-10-19(59)28(68)33(73)47(87-10)83-7-16-22(62)30(70)35(75)51(92-16)96-42-25(65)13(4-57)89-48(38(42)78)84-8-17-23(63)31(71)36(76)52(93-17)98-44-27(67)18(94-53(40(44)80)95-41-24(64)12(3-56)86-45(81)37(41)77)9-85-49-39(79)43(26(66)14(5 1446.48 BXGC0037541 Caesalpiniaphenol C C14H10O5 ZAOGOJVQXXXNAU-UHFFFAOYSA-N Oc1ccc2c(c1)OCC(=O)c1c2cc(O)c(c1)O InChI=1S/C14H10O5/c15-7-1-2-8-9-4-11(16)12(17)5-10(9)13(18)6-19-14(8)3-7/h1-5,15-17H,6H2 3,9,10-trihydroxybenzo[d][1]benzoxepin-7-one 258.05 71452598 CHEMBL2208385 BXGC0037542 (1R)-2,3-Dihydro-1-(formyloxy)-8bbeta-hydroxy-3beta-phenyl-3abeta-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-1H-cyclopenta[b]benzofuran-2alpha-carboxylic acid methyl ester C29H28O10 XPXOKOTZMIKMIQ-IDAMAFBJSA-N O=CO[C@@H]1[C@H](C(=O)OC)[C@H]([C@]2([C@]1(O)c1c(OC)cc(cc1O2)OC)c1ccc(c(c1)O)OC)c1ccccc1 InChI=1S/C29H28O10/c1-34-18-13-21(36-3)25-22(14-18)39-29(17-10-11-20(35-2)19(31)12-17)24(16-8-6-5-7-9-16)23(27(32)37-4)26(38-15-30)28(25,29)33/h5-15,23-24,26,31,33H,1-4H3/t23-,24-,26-,28+,29+/m1/s1 methyl (1R,2R,3S,3aR,8bS)-1-formyloxy-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 536.17 10650033 BXGC0037543 Floribundic acid C20H24O5 HIDTYMFIVRETDY-VQEGESQYSA-N O=C1O[C@@H](C[C@@]2([C@@H]1CC[C@@]1([C@H]2CCC=C1C(=O)O)C)C)c1ccoc1 InChI=1S/C20H24O5/c1-19-8-6-14-18(23)25-15(12-7-9-24-11-12)10-20(14,2)16(19)5-3-4-13(19)17(21)22/h4,7,9,11,14-16H,3,5-6,8,10H2,1-2H3,(H,21,22)/t14-,15+,16-,19+,20-/m1/s1 (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylic acid 344.16 14635590 BXGC0037544 diethyl fumarate C8H12O4 IEPRKVQEAMIZSS-AATRIKPKSA-N CCOC(=O)/C=C/C(=O)OCC InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+ diethyl (E)-but-2-enedioate 172.07 638144 CHEMBL3187857 BXGC0037545 Cycloalpioside D C35H58O9 PXPSWCSHCOYFJX-LEKXGGQYSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)C[C@@H]([C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C)O InChI=1S/C35H58O9/c1-29(2)21-14-18(36)27-32(6)15-19(37)26(33(7)10-8-23(44-33)30(3,4)41)31(32,5)12-13-35(27)17-34(21,35)11-9-22(29)43-28-25(40)24(39)20(38)16-42-28/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28-,31+,32-,33+,34+,35-/ 622.41 21626651 BXGC0037546 Dehydrocostus lactone C15H18O2 NETSQGRTUNRXEO-XDQVBPFNSA-N C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1 InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14+/m0/s1 (3aS,6aR,9aR,9bR)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 230.13 11673075 BXGC0037547 1-Silfinene C15H24 VHIAMHVUKUKCHP-CTHBEMJXSA-N C[C@H]1CC[C@H]2[C@]31C=CC[C@]3(C)CC2(C)C InChI=1S/C15H24/c1-11-6-7-12-13(2,3)10-14(4)8-5-9-15(11,12)14/h5,9,11-12H,6-8,10H2,1-4H3/t11-,12+,14+,15+/m0/s1 (1S,3aR,5aR,8aS)-1,4,4,5a-tetramethyl-1,2,3,3a,5,6-hexahydrocyclopenta[h]pentalene 204.19 10420471 BXGC0037548 n.a C37H58O10 UKUKDKRGVVIVIE-KNMYWLITSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H58O10/c1-32(2)15-16-37(31(43)44)20(17-32)19-9-10-22-34(5)13-12-24(46-30-27(41)25(39)26(40)28(47-30)29(42)45-8)33(3,4)21(34)11-14-35(22,6)36(19,7)18-23(37)38/h9,20-28,30,38-41H,10-18H2,1-8H3,(H,43,44)/t20-,21-,22+,23+,24-,25-,26-,27+,28-,30+,3 (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 662.4 21626559 BXGC0037549 Picrasidine L C15H10N2O2 YIFMSNBQADOPBX-UHFFFAOYSA-N O=c1cc2n(C)ccc3c2n(c1=O)c1ccccc31 InChI=1S/C15H10N2O2/c1-16-7-6-10-9-4-2-3-5-11(9)17-14(10)12(16)8-13(18)15(17)19/h2-8H,1H3 250.07 5324104 50067491 CHEMBL3400663 BXGC0037550 4-PHENYL-1-BUTENE C10H12 PBGVMIDTGGTBFS-UHFFFAOYSA-N C=CCCc1ccccc1 InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2 but-3-enylbenzene 132.09 13033 BXGC0037551 (R)-2-(Methylamino)-5-[(S)-1-(1H-indol-3-yl)ethyl]-2-oxazolin-4-one C14H15N3O2 GNTVWGDQPXCYBV-QPUJVOFHSA-N CN=C1N=C([C@H](O1)[C@H](c1c[nH]c2c1cccc2)C)O InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m0/s1 (5R)-5-[(1S)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one 257.12 136675463 BXGC0037552 (5R)-2-[(1Z)-2,4-Hexadiyne-1-ylidene]-1,6-dioxaspiro[4.4]nonane-3-ene C13H12O2 WTRXKCNFPMTAJV-FFXRNRBCSA-N CC#CC#C/C=C\1/C=C[C@]2(O1)CCCO2 InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7-/t13-/m1/s1 (2Z,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene 200.08 76960595 BXGC0037553 hyperoside C21H20O12 OVSQVDMCBVZWGM-DTGCRPNFSA-M OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[O-])c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15+,17+,18-,21+/m1/s1 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-hydroxyphenolate 463.09 90657624 BXGC0037554 (6S,7R,8S)-8,15-Diacetoxy-14-Oxomelampa-1(10),4,11(13)-Trien-12,6-Olide C19H22O7 SNYUMMZVPJTQOU-KJYAUEFBSA-N O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O2)/COC(=O)C InChI=1S/C19H22O7/c1-11-18-16(25-13(3)22)7-14(9-20)5-4-6-15(10-24-12(2)21)8-17(18)26-19(11)23/h5,8-9,16-18H,1,4,6-7,10H2,2-3H3/b14-5+,15-8-/t16-,17+,18+/m0/s1 [(3aR,4S,6E,10Z,11aR)-4-acetyloxy-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate 362.14 10428712 CHEMBL481827 BXGC0037555 n.a C15H22O2 OACKHCQOHPYTKY-GLQYFDAESA-N CC(=C)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)[C@@H]1O)C InChI=1S/C15H22O2/c1-9(2)11-5-7-15(4)8-6-12(16)10(3)13(15)14(11)17/h11,14,17H,1,5-8H2,2-4H3/t11-,14+,15-/m0/s1 (4aS,7S,8R)-8-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 234.16 57393410 CHEMBL1949802 BXGC0037556 n.a C21H22O13 OVASPJZGWKLYMD-YKBCYDOJSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)C(=O)[C@@H]([C@H](O3)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O13/c22-5-11-13(26)16(29)18(31)21(33-11)34-20-9(25)4-10-12(15(20)28)14(27)17(30)19(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,13,16-19,21-26,28-31H,5H2/t11-,13-,16+,17+,18-,19-,21+/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 482.11 124124220 BXGC0037557 Stipuleanoside R2 C53H84O23 ZVGISQJHCGILNM-XTSVDGEESA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O[C@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-38(65)39(73-44-36(63)33(60)30(57)24(19-54)69-44)40(41(75-46)42(66)67)74-43-35(62)32(59)26(2 (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4R,5S)-3,4-di 1088.54 52940921 CHEMBL1288836 BXGC0037558 Isochamuvaritin C29H24O5 VBENIJLFKRPAAF-UHFFFAOYSA-N O=C(c1c(O)c(Cc2ccccc2O)c(c2c1Oc1ccccc1C2)O)CCc1ccccc1 InChI=1S/C29H24O5/c30-23-12-6-4-10-19(23)16-21-27(32)22-17-20-11-5-7-13-25(20)34-29(22)26(28(21)33)24(31)15-14-18-8-2-1-3-9-18/h1-13,30,32-33H,14-17H2 1-[1,3-dihydroxy-2-[(2-hydroxyphenyl)methyl]-9H-xanthen-4-yl]-3-phenylpropan-1-one 452.16 10411554 BXGC0037559 Epibaptifoline C15H20N2O2 AOOCSKCGZYCEJX-HKUMRIAESA-N O[C@@H]1CCN2[C@H](C1)[C@@H]1C[C@H](C2)c2n(C1)c(=O)ccc2 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11-,12-,14-/m1/s1 260.15 15939858 BXGC0037560 hazaleamide C18H29NO YFRGJIVWBMOBIT-GTDPEVRFSA-N CC/C=C\C/C=C\CC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C18H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h5-6,8-9,12-15,17H,4,7,10-11,16H2,1-3H3,(H,19,20)/b6-5-,9-8-,13-12+,15-14+ (2E,4E,8Z,11Z)-N-(2-methylpropyl)tetradeca-2,4,8,11-tetraenamide 275.22 6439588 BXGC0037561 3alpha,16beta,28-Trihydroxylupa-20(29)-ene C30H50O3 TWKNDDJHVQUEJF-AJZBJTNWSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](C[C@@H]1O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30-/m0/s1 (1R,3aS,4S,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol 458.38 44178931 BXGC0037562 12-Ketoporrigenin C27H42O5 AEDBOXCTQDATMF-FBGJJBNLSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@@H](O)[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-22(32-27)11-19-17-10-21(29)20-9-16(28)6-7-25(20,3)18(17)12-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,22+,24+,25-,26-,27-/m1/s1 446.3 10575381 BXGC0037563 n.a C50H76O21 PLPHOQSHVPRIJE-VZBYWJKSSA-N CC(=O)O[C@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O)O)O)C)C(=O)O InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20, 1012.49 BXGC0037564 Philippinamide C22H31NO2 IAWYRTFTWHDMDC-JPSRSCNUSA-N COc1ccc(cc1)/C=C/CCCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C22H31NO2/c1-19(2)18-23-22(24)13-11-9-7-5-4-6-8-10-12-20-14-16-21(25-3)17-15-20/h7,9-17,19H,4-6,8,18H2,1-3H3,(H,23,24)/b9-7+,12-10+,13-11+ (2E,4E,10E)-11-(4-methoxyphenyl)-N-(2-methylpropyl)undeca-2,4,10-trienamide 341.24 17754953 BXGC0037565 Alpha-Thujaplicin C10H12O2 TUFYVOCKVJOUIR-UHFFFAOYSA-N CC(c1ccccc(c1=O)O)C InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12) 2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one 164.08 80297 50330793 CHEMBL1275969 BXGC0037566 (2S,4As,6Ar,6Bs,8As,9R,12As,12Bs,14As,14Br)-2,4A,6A,8A,9,12B,14A-Heptamethyl-10-Oxodocosahydropicene-2-Carboxylic Acid C30H48O3 WHWHDGKOSUKYOV-VYTNREEISA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26-,27+,28-,29+,30-/m0/s1 (2S,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid 456.36 14108946 CHEMBL483029 BXGC0037567 Cyclofenchene C10H16 NZXWDTCLMXDSHY-UHFFFAOYSA-N CC1(C)C2CC3C1C3(C2)C InChI=1S/C10H16/c1-9(2)6-4-7-8(9)10(7,3)5-6/h6-8H,4-5H2,1-3H3 5,5,6-trimethyl-2,3,4,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptane 136.13 79022 BXGC0037568 Isorhamnetin 3-glucoside-7-rhamnoside C28H32O16 NEJKEXUJCSYMCC-NUBQEMHQSA-N OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)c2ccc(c(c2)OC)O)C(C([C@@H]1O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9?,16?,18-,19+,21-,22?,23?,24?,27-,28-/m0/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 624.17 44259358 BXGC0037569 n.a C15H19Br2ClO GBCRADGFVBSNKZ-QEJZJMRPSA-N O=C1C=C(Br)C([C@@]2(C1=C)CC[C@]([C@H](C2)Br)(C)Cl)(C)C InChI=1S/C15H19Br2ClO/c1-9-10(19)7-11(16)13(2,3)15(9)6-5-14(4,18)12(17)8-15/h7,12H,1,5-6,8H2,2-4H3/t12-,14-,15-/m0/s1 (6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-one 407.95 23426578 BXGC0037570 Hyptatic acid A C30H48O5 RWNHLTKFBKYDOJ-VTJHSSKSSA-N OC[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22?,23-,26-,27+,28+,29+,30-/m0/s1 (4aS,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 56841146 BXGC0037571 6-O-Methylipecoside C28H37NO12 ATLQWGMCZKUALF-OHLPZASCSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)OC)C(=O)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H37NO12/c1-5-15-17(9-19-16-10-20(32)21(37-3)8-14(16)6-7-29(19)13(2)31)18(26(36)38-4)12-39-27(15)41-28-25(35)24(34)23(33)22(11-30)40-28/h5,8,10,12,15,17,19,22-25,27-28,30,32-35H,1,6-7,9,11H2,2-4H3/t15-,17+,19-,22-,23-,24+,25-,27+,28+/m1/s1 methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 579.23 101609023 BXGC0037572 Kogagenin C27H44O6 OJOIREGWGDMNGQ-ZXVXAPGVSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)O)C InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 464.31 12304893 BXGC0037573 2-Methylpropionic acid [(R)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl] ester C18H20O5 PKHNHXIOSSYBJU-CQSZACIVSA-N O=C(C(C)C)O[C@@H]1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1 InChI=1S/C18H20O5/c1-10(2)17(20)21-14-9-12-13(23-18(14,3)4)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m1/s1 316.13 11823236 CHEMBL449490 BXGC0037574 n.a C9H6O6 DSGMNZPWOONSDF-VIFPVBQESA-N O=Cc1c(O)cc2c(c1O)[C@@H](O)OC2=O InChI=1S/C9H6O6/c10-2-4-5(11)1-3-6(7(4)12)9(14)15-8(3)13/h1-2,9,11-12,14H/t9-/m0/s1 210.02 BXGC0037575 n.a C48H78O19 WYQVAPGDARQUBT-BCZGPXMXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 958.51 BXGC0037576 n.a C45H74O18 KNZSXKKCTOYLSV-OZMRKUJSSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@](O4)(O)CC[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1- 902.49 BXGC0037577 6-HYDROXYMEXICANOLIDE C27H32O8 XEHMUYDSKXRHFC-POLOUJCESA-N COC(=O)[C@@H]([C@H]1C(C)(C)C(=O)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O InChI=1S/C27H32O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,15-16,19-20,23,29H,6,8,10-11H2,1-5H3/t15-,16-,19+,20-,23-,26+,27+/m0/s1 484.21 60200692 CHEMBL2272737 BXGC0037578 Plenolin C15H20O4 ICKWITMQEROMDG-DVHIGQIQSA-N C[C@@H]1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13?,15+/m1/s1 (1S,3aR,5R,5aR,8aR,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione 264.14 6325824 BXGC0037579 nivalenol C15H20O7 UKOTXHQERFPCBU-YQPARWETSA-N OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@]3([C@]2(C)[C@H](O)[C@H]1O)OC3 InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1 312.12 440908 BXGC0037580 n.a C19H26O4S PUIKQNUXMJPABH-HHBNOITHSA-N O=C(O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C)/C=C\[S@](=O)C InChI=1S/C19H26O4S/c1-12(2)15-11-19(4)13(3)17(7-6-14(19)10-16(15)20)23-18(21)8-9-24(5)22/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8-/t13-,15-,17+,19+,24+/m0/s1 350.16 BXGC0037581 Methyl coumalate C7H6O4 HHWWWZQYHPFCBY-UHFFFAOYSA-N COC(=O)c1ccc(=O)oc1 InChI=1S/C7H6O4/c1-10-7(9)5-2-3-6(8)11-4-5/h2-4H,1H3 methyl 6-oxopyran-3-carboxylate 154.03 80113 BXGC0037582 Licoricesaponine D3 C50H76O21 GUQRPJIGNVZDMJ-NBXKVVTISA-N CC(=O)O[C@@H]1C[C@@](C)(CC2[C@@]1(C)CCC1(C2C=CC2[C@@]1(C)CCC1[C@]2(C)C[C@@H](CC1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O)C)C(=O)O InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-22-16-45(3,4)25-12-13-50(9)26(48(25,7)17-22)11-10-23-24-18-46(5,44(63)64)19-27(66-21(2)51)47(24,6)14-15-49(23,50)8/h10-11, (2S,3S,4S,5R,6R)-6-[[(2R,6aR,8aR,9R,11R,14bS)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methy 1012.49 11968698 BXGC0037583 3,3,7-trimethyl-1,6-octadiene C11H20 BCDJCVRHBXSSQH-UHFFFAOYSA-N C=CC(CCC=C(C)C)(C)C InChI=1S/C11H20/c1-6-11(4,5)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3 3,3,7-trimethylocta-1,6-diene 152.16 10986446 BXGC0037584 Terpecurcumin K C36H44O7 DOKBENGMJOKQTO-AUZZRSQKSA-N COc1cc(ccc1O)CCC(=O)C1=C(/C=C/c2ccc(c(c2)OC)O)OC2(CC1(C)C)OC1C=C(C)CCC1C[C@H]2C InChI=1S/C36H44O7/c1-22-7-12-26-18-23(2)36(43-31(26)17-22)21-35(3,4)34(29(39)15-10-24-8-13-27(37)32(19-24)40-5)30(42-36)16-11-25-9-14-28(38)33(20-25)41-6/h8-9,11,13-14,16-17,19-20,23,26,31,37-38H,7,10,12,15,18,21H2,1-6H3/b16-11+/t23-,26?,31?,36?/m1/s1 3-(4-hydroxy-3-methoxyphenyl)-1-[(3R)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4',4',7-tetramethylspiro[3,4,4a,5,6,8a-hexahydrochromene-2,2'-3H-pyran]-5'-yl]propan-1-one 588.31 102230686 BXGC0037585 5-[(1Z)-1-(4-Hydroxyphenyl)Penta-1,4-Dien-3-Yl]-2-Methoxyphenol C18H18O3 QGQNWQZNFRNVLW-DAXSKMNVSA-N C=CC(c1ccc(c(c1)O)OC)/C=C\c1ccc(cc1)O InChI=1S/C18H18O3/c1-3-14(7-4-13-5-9-16(19)10-6-13)15-8-11-18(21-2)17(20)12-15/h3-12,14,19-20H,1H2,2H3/b7-4- 5-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]-2-methoxyphenol 282.13 21575014 CHEMBL471603 BXGC0037586 (1R)-1,3abeta,11beta-Trihydroxy-2alpha,4beta-diacetoxy-3alpha,8,11abeta-trimethyl-1beta,11cbeta-(epoxymethano)-1,2,3,3a,4,5,6abeta,7aalpha,10,11,11a,11balpha,11c-tridecahydro-6-oxa-7H-benzo[de]anthracene-5,10-dione C24H30O11 UJKLOPRFQLDSMC-RDVAOAJESA-N CC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H](OC(=O)C)C(=O)O[C@H]3[C@@]42[C@H]([C@@]1(O)OC4)[C@]1(C)[C@@H](C3)C(=CC(=O)[C@H]1O)C InChI=1S/C24H30O11/c1-9-6-14(27)16(28)21(5)13(9)7-15-22-8-32-24(31,20(21)22)17(33-11(3)25)10(2)23(22,30)18(19(29)35-15)34-12(4)26/h6,10,13,15-18,20,28,30-31H,7-8H2,1-5H3/t10-,13-,15+,16+,17+,18-,20+,21+,22+,23-,24-/m0/s1 494.18 44614656 BXGC0037587 n.a C41H26O26 UDYKDZHZAKSYCO-BBPRQFKPSA-N O=C1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 934.07 BXGC0037588 n.a C28H36O7 DSAHZJYWMDAZSA-FAQRCVTKSA-N C/C=C(\C(=O)Oc1c(OC)c(OC)cc2c1c1c(C[C@H]([C@@H](C2)C)C)cc(c(c1OC)OC)OC)/C InChI=1S/C28H36O7/c1-10-15(2)28(29)35-27-23-19(14-21(31-6)25(27)33-8)12-17(4)16(3)11-18-13-20(30-5)24(32-7)26(34-9)22(18)23/h10,13-14,16-17H,11-12H2,1-9H3/b15-10-/t16-,17-/m1/s1 484.25 BXGC0037589 n.a C17H22O5 UFLVRHJRHVNOQO-AFTKUYHXSA-N CC(=O)O[C@H]1C/C=C(\C)/CC[C@@H]2[C@@H]([C@H]3[C@]1(C)O3)OC(=O)C2=C InChI=1S/C17H22O5/c1-9-5-7-12-10(2)16(19)21-14(12)15-17(4,22-15)13(8-6-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14-,15-,17+/m0/s1 306.15 BXGC0037590 n.a C15H26O FJUSPHRLRVCESP-RQWGMIHLSA-N C[C@H]1CC[C@H]2[C@@H]1[C@H]1C[C@@H]([C@](C1)(C2(C)C)C)O InChI=1S/C15H26O/c1-9-5-6-11-13(9)10-7-12(16)15(4,8-10)14(11,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m0/s1 222.2 BXGC0037591 7-Prenyloxycoumarin C14H14O3 SMHJTSOVVRGDEO-UHFFFAOYSA-N CC(=CCOc1ccc2c(c1)oc(=O)cc2)C InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3 7-(3-methylbut-2-enoxy)chromen-2-one 230.09 320362 50361372 CHEMBL156692 BXGC0037592 YZSYPUKZYXIWGT-UHFFFAOYSA-N C10H12O3 CYEJTKLZJUZCOS-UHFFFAOYSA-N O=CC1=C(C)C(=CC(=O)C1(C)C)O InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)9(13)4-8(6)12/h4-5,12H,1-3H3 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde 180.08 91753280 BXGC0037593 n.a C27H40O4 ZNXIWKKCMFJMCG-OPIDHOBKSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3=C[C@H](CC[C@@]3([C@H]1C(=O)C2)C)O)C InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h11,15-16,18-20,22-24,28H,5-10,12-14H2,1-4H3/t15-,16+,18+,19+,20+,22-,23+,24-,25+,26+,27-/m1/s1 428.29 BXGC0037594 Segetoside F C67H104O32 NKDANZQWCMNYCQ-JMLSZWFZSA-N COC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@H]([C@]2(C)C=O)CC[C@]2([C@@H]3CC=C3[C@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](C)[C@H]([C@@H]([C@H]2O[C@H]2O[C@H](C)[C@H]([C@H]([C@H]2O)O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O[C@@H]2OC[C@@H]([C@H]([C@@H]2 InChI=1S/C67H104O32/c1-26-48(94-55-44(80)37(73)31(71)23-87-55)43(79)47(83)57(89-26)98-53-52(97-56-45(81)38(74)32(72)24-88-56)49(91-28(3)70)27(2)90-60(53)99-61(85)67-19-17-62(4,5)21-30(67)29-11-12-35-63(6)15-14-36(64(7,25-69)34(63)13-16-66(35,9)65(29,8)18- methyl (2R,3R,4S,5R,6S)-6-[[(3R,4S,4aR,6aS,6bR,8aR,12aR,14aR,14bS)-8a-[(2R,3R,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl] 1420.65 102238230 BXGC0037595 Cirsiliol-4'-monoglucoside C23H24O12 GLTCTFBPNQJRQT-UTMPCQRGSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H24O12/c1-31-15-7-14-17(19(28)22(15)32-2)11(26)6-13(33-14)9-3-4-12(10(25)5-9)34-23-21(30)20(29)18(27)16(8-24)35-23/h3-7,16,18,20-21,23-25,27-30H,8H2,1-2H3/t16-,18-,20+,21-,23-/m0/s1 5-hydroxy-2-[3-hydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6,7-dimethoxychromen-4-one 492.13 11972311 BXGC0037596 n.a C26H44O3 ZKQDSWOXVBOFMZ-VBPSOFEBSA-N CCCC/C=C\CCCCCCCCCCC[C@H]1C[C@@H](O)C2=C(O1)CCCC2=O InChI=1S/C26H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-21-24(28)26-23(27)19-17-20-25(26)29-22/h5-6,22,24,28H,2-4,7-21H2,1H3/b6-5-/t22-,24+/m0/s1 404.33 BXGC0037597 veranisatin C C16H20O10 JTVRXANWSWLMEV-SGRUWRQSSA-N COC(=O)[C@]1(O)[C@@H]2OC(=O)[C@@H]([C@@]3(C2)[C@]([C@@]21COC2=O)(O)[C@H](O)C[C@H]3C)O InChI=1S/C16H20O10/c1-6-3-7(17)16(23)13(6)4-8(26-10(19)9(13)18)15(22,12(21)24-2)14(16)5-25-11(14)20/h6-9,17-18,22-23H,3-5H2,1-2H3/t6-,7-,8-,9+,13+,14+,15-,16-/m1/s1 372.11 10643000 BXGC0037598 n.a C36H40O18 HVFAYQFSPOIJJU-XNMSTGIWSA-N CC(=O)OC[C@H]([C@@H](c1ccc(cc1)OC(=O)C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)c2ccc(cc2)OC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C36H40O18/c1-18(37)45-16-29(31(49-21(4)40)25-8-12-27(13-9-25)47-19(2)38)53-36-34(52-24(7)43)33(51-23(6)42)32(50-22(5)41)30(54-36)17-46-35(44)26-10-14-28(15-11-26)48-20(3)39/h8-15,29-34,36H,16-17H2,1-7H3/t29-,30-,31-,32-,33+,34-,36-/m1/s1 760.22 BXGC0037599 Tanshinone Iia C19H18O3 HYXITZLLTYIPOF-UHFFFAOYSA-N O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)C InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 294.13 164676 83922 CHEMBL187266 BXGC0037600 4-(3-Oxobutyl)phenyl 2-O,6-O-digalloyl-beta-D-glucopyranoside C30H30O15 GLAXWGBAKGLFEU-FRLFRUAOSA-N CC(=O)CCc1ccc(cc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3/t22-,25-,26+,27-,30-/m1/s1 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 630.16 21636074 BXGC0037601 n.a C25H16O12 MRNNMFMPNANLHB-QYOMTGNWSA-N COC1=CC(=O)c2c(C1=O)c(O)c1c(c2O)[C@H]([C@@]2(O1)Oc1c(O)c3c(cc1[C@@H]1[C@H]2O1)cc(oc3=O)C)O InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3/t20-,22-,23-,25+/m1/s1 508.06 BXGC0037602 4-Hydroxyphenethyl 6-O-[5-O-(4-hydroxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranoside C26H32O13 CMKXQAFCXALXCG-RMOHBAFUSA-N Oc1ccc(cc1)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H32O13/c27-16-5-1-14(2-6-16)9-10-35-24-21(31)20(30)19(29)18(39-24)11-36-25-22(32)26(34,13-38-25)12-37-23(33)15-3-7-17(28)8-4-15/h1-8,18-22,24-25,27-32,34H,9-13H2/t18-,19-,20+,21-,22+,24-,25-,26-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxybenzoate 552.18 11192111 BXGC0037603 n.a C39H46O9 ADCLULBCVNNGML-RKMBXHABSA-N CO[C@@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c(CC=C(C)C)c1c(c4O)[C@H]2C[C@](O1)(C)CC[C@@H]2C(=C)C InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)/b21-12-/t22-,24+,26+, 658.31 BXGC0037604 2-Methylhexadecan-1-ol C17H36O FCSBKDJGLIURSH-UHFFFAOYSA-N CCCCCCCCCCCCCCC(CO)C InChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h17-18H,3-16H2,1-2H3 2-methylhexadecan-1-ol 256.28 17218 BXGC0037605 1,3,5-Trimethylcyclohexane C9H18 ODNRTOSCFYDTKF-UHFFFAOYSA-N CC1CC(C)CC(C1)C InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3 1,3,5-trimethylcyclohexane 126.14 35364 BXGC0037606 Scutebarbatine D C33H35NO8 KOVASSJTPZCMEZ-ZYRAKILPSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CC[C@@H](C(=C)[C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1cccnc1)O InChI=1S/C33H35NO8/c1-20-24(35)12-13-25-31(2,15-14-21-17-26(36)40-19-21)33(4,39)28(42-29(37)22-9-6-5-7-10-22)27(32(20,25)3)41-30(38)23-11-8-16-34-18-23/h5-11,14-18,24-25,27-28,35,39H,1,12-13,19H2,2-4H3/b15-14+/t24-,25+,27-,28-,31+,32-,33-/m0/s1 [(1R,2S,3R,4R,4aS,7S,8aR)-2-benzoyloxy-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] pyridine-3-carboxylate 573.24 11556022 BXGC0037607 2,4,4'-Trihydroxychalcone C15H12O4 VDYSHUXENHRSOO-UHFFFAOYSA-N Oc1ccc(cc1)C(=O)C=Cc1ccc(cc1O)O InChI=1S/C15H12O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-9,16-17,19H 3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one 256.07 5057077 BXGC0037608 n.a C33H40O7 NMTNFTPLDSEWKL-JFWJSXLUSA-N CC(=O)O[C@]12C[C@@H]([C@@H]([C@@H]1/C=C(/CC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)\COC(=O)C)OC(=O)C=Cc1ccccc1)C InChI=1S/C33H40O7/c1-20-16-27-26(32(27,5)6)14-12-25(19-38-22(3)34)17-28-30(21(2)18-33(28,31(20)37)40-23(4)35)39-29(36)15-13-24-10-8-7-9-11-24/h7-11,13,15-17,21,26-28,30H,12,14,18-19H2,1-6H3/b15-13?,20-16+,25-17-/t21-,26-,27+,28-,30-,33+/m0/s1 548.28 BXGC0037609 n.a C40H56O2 KBPHJBAIARWVSC-CFWGZHMLSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1C(=C[C@@H](CC1(C)C)O)C)\C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37?/m (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.43 25245095 BXGC0037610 Methylsainfuran C17H16O5 XHPVKSBYQJUMTF-UHFFFAOYSA-N COc1ccc(c(c1)OC)c1cc2c(o1)cc(c(c2)O)OC InChI=1S/C17H16O5/c1-19-11-4-5-12(15(8-11)20-2)16-7-10-6-13(18)17(21-3)9-14(10)22-16/h4-9,18H,1-3H3 2-(2,4-dimethoxyphenyl)-6-methoxy-1-benzofuran-5-ol 300.1 44260111 BXGC0037611 n.a C29H40O9 OBQNBKMFLGEKOP-SXDHXEJRSA-N O=C[C@]12C[C@H]3O[C@@H]4O[C@H](C)C[C@H]([C@@]4(O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O)O InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-22-12-27(14-30)17(11-21(22)38-29)3-4-20-19(27)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1 532.27 BXGC0037612 hypaconitine C33H45NO10 FIDOCHXHMJHKRW-PFGYAZRMSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C(C3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/ 615.3 10008952 CHEMBL400315 BXGC0037613 neoruscogenin C27H40O4 ALTRINCJVPIQNK-NHIXJPGBSA-N O[C@H]1C[C@@H](O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 428.29 9910474 BXGC0037614 Isoastragaloside II C43H70O15 SMZYCXAYGPGYRS-NGTUZWGPSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)OC(=O)C)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H70O15/c1-20(45)54-32-22(47)18-53-35(31(32)51)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-36-30(50)29(49)28(48)24(17-44)56-36/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+ 826.47 60148655 BXGC0037615 n.a C17H23Cl6N3O2S BFVRAKVNXYQMID-YFKTTZPYSA-N OC(=N[C@@H](c1nccs1)C)[C@@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11+,12-/m0/s1 542.96 BXGC0037616 8-O-Methyl-11-Deoxyalkannin C17H18O4 OVTNFJRJFLMYCD-UHFFFAOYSA-N COc1ccc(c2c1C(=O)C(=CC2=O)CCC=C(C)C)O InChI=1S/C17H18O4/c1-10(2)5-4-6-11-9-13(19)15-12(18)7-8-14(21-3)16(15)17(11)20/h5,7-9,18H,4,6H2,1-3H3 5-hydroxy-8-methoxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione 286.12 46833120 CHEMBL1097731 BXGC0037617 Hexacosyl (E)-ferulate C36H62O4 LMNZEDXMWAJKBB-SJCQXOIGSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H62O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-40-36(38)30-28-33-27-29-34(37)35(32-33)39-2/h27-30,32,37H,3-26,31H2,1-2H3/b30-28+ hexacosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 558.46 5318033 BXGC0037618 Clerodone C30H50O QDEOBJOJWNHBGH-MRPFRCTHSA-N CC(C1CC[C@]2(C1C1C(=O)CC3[C@@](C1(C)CC2)(C)CCC1[C@]3(C)CCCC1(C)C)C)C InChI=1S/C30H50O/c1-19(2)20-10-14-27(5)16-17-30(8)25(24(20)27)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h19-20,22-25H,9-18H2,1-8H3/t20?,22?,23?,24?,25?,27-,28+,29-,30?/m1/s1 (3aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-13-one 426.39 5315973 BXGC0037619 Bauhinoxepin F C17H18O5 XVMLDDFWHNGJME-UHFFFAOYSA-N COc1c2CCc3c(Oc2c(c(c1O)C)OC)cccc3O InChI=1S/C17H18O5/c1-9-14(19)16(21-3)11-8-7-10-12(18)5-4-6-13(10)22-17(11)15(9)20-2/h4-6,18-19H,7-8H2,1-3H3 1,4-dimethoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-3,7-diol 302.12 16680045 50211965 CHEMBL388606 BXGC0037620 n.a C45H44O10 DBQCTAUYYIOXBE-XEDFXBRGSA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C(=O)c1c(oc2c1cc(O)c(c2CC=C(C)C)O)c1ccc(cc1O)O)COc1c3cc(CC=C(C)C)c(c1)O)C InChI=1S/C45H44O10/c1-21(2)7-10-24-15-30-37(19-34(24)47)53-20-33-29-17-32(39(50)27(12-8-22(3)4)42(29)54-44(30)33)41(52)38-31-18-36(49)40(51)28(13-9-23(5)6)43(31)55-45(38)26-14-11-25(46)16-35(26)48/h7-9,11,14-19,33,44,46-51H,10,12-13,20H2,1-6H3/t33-,44-/m0 [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-(2,4-dihydroxyphenyl)-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone 744.29 25208600 BXGC0037621 Bufalitoxin C38H58N4O8 DIWIHIOEFFEDHN-BOLOFZJXSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C)O InChI=1S/C38H58N4O8/c1-36-18-15-26(50-33(45)10-6-4-3-5-9-31(43)42-30(34(46)47)8-7-21-41-35(39)40)22-25(36)12-13-29-28(36)16-19-37(2)27(17-20-38(29,37)48)24-11-14-32(44)49-23-24/h11,14,23,25-30,48H,3-10,12-13,15-22H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)/t (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid 698.43 99882 BXGC0037622 Edgeworin C18H10O6 WNLKKLCKMRDNHF-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c(c2)Oc1ccc2c(c1)oc(=O)cc2 InChI=1S/C18H10O6/c19-12-4-1-11-7-16(18(21)24-14(11)8-12)22-13-5-2-10-3-6-17(20)23-15(10)9-13/h1-9,19H 7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one 322.05 10925304 50237597 CHEMBL259025 BXGC0037623 Isoneobavaisoflavone C20H18O4 XYQGRDVFZGPOQG-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)CCC(O2)(C)C InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-6,9-11,21H,7-8H2,1-2H3 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-7-hydroxychromen-4-one 322.12 101618101 BXGC0037624 n.a C12H15NO4 PAPMYQLKLNRZIR-LBPRGKRZSA-N COc1c2c(CCN([C@H]2O)C)cc2c1OCO2 InChI=1S/C12H15NO4/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14/h5,12,14H,3-4,6H2,1-2H3/t12-/m0/s1 (5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol 237.1 36690745 BXGC0037625 n.a C34H26O22 OEAQELZCLQUGBM-FVJNCTQXSA-N O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](O[C@@H]2[C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)28-18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29+,34-/m0/s1 786.09 BXGC0037626 n.a C17H28O4 BYWWEUKBVIKXDE-BBOXDSQKSA-N COC[C@H]1[C@@H](OC)CCC(=C)[C@H]2[C@@H](CC1=O)[C@@](C2)(C)CO InChI=1S/C17H28O4/c1-11-5-6-16(21-4)13(9-20-3)15(19)7-14-12(11)8-17(14,2)10-18/h12-14,16,18H,1,5-10H2,2-4H3/t12-,13+,14+,16-,17+/m0/s1 296.2 BXGC0037627 2-Norcepharanthine C36H36N2O6 ZKIAZXMDELJIMQ-IZLXSDGUSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2 InChI=1S/C36H36N2O6/c1-38-13-11-24-18-33-35(42-20-41-33)36-34(24)28(38)15-21-4-7-25(8-5-21)43-31-16-22(6-9-29(31)39-2)14-27-26-19-32(44-36)30(40-3)17-23(26)10-12-37-27/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3/t27-,28+/m1/s1 592.26 181384 CHEMBL505900 BXGC0037628 (3S,4S,5S)-3-Methyl-4-(3-oxobutyl)-5-(2-methyl-5-oxo-1-cyclopentenyl)tetrahydrofuran-2-one C15H20O4 PDSCDNUFADIZFU-MJVIPROJSA-N CC(=O)CC[C@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)CCC1=O InChI=1S/C15H20O4/c1-8-4-7-12(17)13(8)14-11(6-5-9(2)16)10(3)15(18)19-14/h10-11,14H,4-7H2,1-3H3/t10-,11-,14-/m0/s1 (3S,4S,5S)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)-4-(3-oxobutyl)oxolan-2-one 264.14 12097068 BXGC0037629 Vulpinic Acid C19H14O5 OMZRMXULWNMRAE-BMRADRMJSA-N COC(=O)/C(=C\1/OC(=O)C(=C1O)c1ccccc1)/c1ccccc1 InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+ methyl (2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate 322.08 54690323 CHEMBL463212 BXGC0037630 n.a C34H39N3O9 GJSJUEUKMKVQLE-JDXGNMNLSA-N COc1cc2C=C(C(=O)NCCCCN=C(O)C)[C@@H]([C@H](c2c(c1O)OC)c1ccc(c(c1)O)O)C(=NCCc1ccc(cc1)O)O InChI=1S/C34H39N3O9/c1-19(38)35-13-4-5-14-36-33(43)24-16-22-18-27(45-2)31(42)32(46-3)29(22)28(21-8-11-25(40)26(41)17-21)30(24)34(44)37-15-12-20-6-9-23(39)10-7-20/h6-11,16-18,28,30,39-42H,4-5,12-15H2,1-3H3,(H,35,38)(H,36,43)(H,37,44)/t28-,30-/m0/s1 (1S,2R)-3-N-(4-acetamidobutyl)-1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N-[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide 633.27 71524310 CHEMBL2337117 BXGC0037631 (E)-1-Methoxy-4-icosene-3-one C21H40O2 UTSWKGVXNYKHFW-ISLYRVAYSA-N CCCCCCCCCCCCCCC/C=C/C(=O)CCOC InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)19-20-23-2/h17-18H,3-16,19-20H2,1-2H3/b18-17+ (E)-1-methoxyicos-4-en-3-one 324.3 15458653 BXGC0037632 Guayadequiol C21H22O7 XQAPIFWFLMEZDZ-YCRPNKLZSA-N COc1cc(ccc1OC)C[C@]1(O)C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C21H22O7/c1-24-16-5-4-14(9-18(16)25-2)10-21(23)15(11-26-20(21)22)7-13-3-6-17-19(8-13)28-12-27-17/h3-6,8-9,15,23H,7,10-12H2,1-2H3/t15-,21+/m0/s1 (3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one 386.14 14630578 BXGC0037633 3beta-(2-O-alpha-L-Rhamnopyranosyl-3-O-beta-D-xylopyranosyl-alpha-L-arabinopyranosyloxy)-23-hydroxyoleana-12-ene-28-oic acid C46H74O16 SRDUPQHIHLKHRT-XDZHPPTOSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C46H74O16/c1-22-30(50)32(52)34(54)38(59-22)62-36-35(61-37-33(53)31(51)25(48)19-57-37)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,1 882.5 101682283 BXGC0037634 Angenomalin C14H12O3 WLRXMMDATRQQNQ-UHFFFAOYSA-N CC(=C)C1Oc2c(C1)c1oc(=O)ccc1cc2 InChI=1S/C14H12O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-6,12H,1,7H2,2H3 8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-2-one 228.08 5318874 BXGC0037635 Lupane-3beta,20,28-triol C30H52O3 DQHSLKUBDCBSFH-DZSPPTEKSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(O)(C)C InChI=1S/C30H52O3/c1-25(2)21-11-14-29(7)22(27(21,5)13-12-23(25)32)9-8-20-24-19(26(3,4)33)10-15-30(24,18-31)17-16-28(20,29)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22-,23+,24-,27+,28-,29-,30-/m1/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 460.39 101280175 BXGC0037636 n.a C15H20O5 IZGYIFFQBZWOLJ-WGYFUWMYSA-M [O-]C(=O)/C=C(\C=C\[C@]1(O)[C@]2(C)COC1(C)CC(=O)C2)/C InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t13-,14?,15-/m0/s1 (2Z,4E)-5-[(1S,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate 279.12 BXGC0037637 Pentanoate C5H10O2 NQPDZGIKBAWPEJ-UHFFFAOYSA-M CCCCC(=O)[O-] InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 pentanoate 101.06 114781 36182 BXGC0037638 Inflacoumarin A C20H18O4 RNBLSJGPSGNSIN-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)oc(=O)cc2c1ccc(cc1)O)C InChI=1S/C20H18O4/c1-12(2)3-4-14-9-17-16(13-5-7-15(21)8-6-13)10-20(23)24-19(17)11-18(14)22/h3,5-11,21-22H,4H2,1-2H3 7-hydroxy-4-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-2-one 322.12 5318437 BXGC0037639 2,3-Dihydroxybenzaldehyde C7H6O3 IXWOUPGDGMCKGT-UHFFFAOYSA-N O=Cc1cccc(c1O)O InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H 2,3-dihydroxybenzaldehyde 138.03 90579 23A 111044 CHEMBL491995 BXGC0037640 Yadanzioside D C29H40O16 IPVONKABOQLBGH-POUVBQLVSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18+,19+,20+,21+,22+,23-,25+,2 644.23 101659159 BXGC0037641 n.a C21H24N2O4 XKJBZHFBVFIQRP-GCWOACIFSA-N COC(=O)[C@@]12CC[C@@]34[C@H]5[C@@]2([C@H](CN5CC[C@H]4O)C(=O)C3)c2c(N1)cccc2 InChI=1S/C21H24N2O4/c1-27-18(26)20-8-7-19-10-15(24)13-11-23(9-6-16(19)25)17(19)21(13,20)12-4-2-3-5-14(12)22-20/h2-5,13,16-17,22,25H,6-11H2,1H3/t13-,16-,17+,19-,20-,21+/m1/s1 368.17 BXGC0037642 n.a C26H40O5 TVVRWBNLBVCRPH-LNTNEGGOSA-N COC(/C=C/C[C@@]1(C)/C=C/[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@@H]2CC/C(=C\C1)/CO)(C)C InChI=1S/C26H40O5/c1-19(2)17-23(28)30-21-12-16-25(5,14-8-13-24(3,4)29-7)15-11-20(18-27)9-10-22-26(21,6)31-22/h8,11-13,16-17,21-22,27H,9-10,14-15,18H2,1-7H3/b13-8+,16-12+,20-11+/t21-,22+,25+,26+/m0/s1 432.29 BXGC0037643 n.a C16H22O5 BZEAXBLCXACAHJ-OLGBICLBSA-N COC(=O)[C@@]1(C)C[C@H]2[C@@H](C1)[C@]1([C@](C2)(O)C(=O)C(=C1C)O)C InChI=1S/C16H22O5/c1-8-11(17)12(18)16(20)6-9-5-14(2,13(19)21-4)7-10(9)15(8,16)3/h9-10,17,20H,5-7H2,1-4H3/t9-,10-,14+,15+,16-/m1/s1 methyl (3aR,3bR,5S,6aR,7aS)-2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylate 294.15 102227585 BXGC0037644 alpha-D-mannuronate C6H10O7 AEMOLEFTQBMNLQ-BYHBOUFCSA-M O[C@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6-/m0/s1 (2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate 193.03 25202643 BXGC0037645 n.a C19H28O3 PTLYVAHKNLWTTH-WYFVZXNTSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=O)C2)C)C InChI=1S/C19H28O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11-12,14-15,17,20H,3-10H2,1-2H3/t11-,12+,14+,15+,17-,18-,19+/m1/s1 304.2 BXGC0037646 n.a C25H22O10 FDQAOULAVFHKBX-GATIMQMVSA-N OC[C@H]1Oc2cc(ccc2O[C@H]1c1ccc(c(c1)OC)O)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24+,25+/m1/s1 (2S,3S)-3,5,7-trihydroxy-2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 98047181 BXGC0037647 n.a C28H24O15 GWDBJTNDUFDXED-QPMYZDFGSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](O)[C@H]([C@@H]([C@H]1COC(=O)c1cc(O)c(c(c1)O)O)O)O)O InChI=1S/C28H24O15/c29-12-3-1-10(2-4-12)24-25(22(36)19-15(31)7-13(30)8-18(19)41-24)42-28-14(20(34)23(37)27(39)43-28)9-40-26(38)11-5-16(32)21(35)17(33)6-11/h1-8,14,20,23,27-35,37,39H,9H2/t14-,20-,23+,27+,28+/m1/s1 600.11 BXGC0037648 (+)-9'-Isovaleroxylariciresinol C25H32O7 VOGRFGIBINTSKJ-XHNVNVPESA-N COc1cc(ccc1O)C[C@H]1CO[C@@H]([C@H]1COC(=O)CC(C)C)c1ccc(c(c1)OC)O InChI=1S/C25H32O7/c1-15(2)9-24(28)31-14-19-18(10-16-5-7-20(26)22(11-16)29-3)13-32-25(19)17-6-8-21(27)23(12-17)30-4/h5-8,11-12,15,18-19,25-27H,9-10,13-14H2,1-4H3/t18-,19-,25+/m0/s1 [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbutanoate 444.21 46211187 CHEMBL1098920 BXGC0037649 Heptyl 2-methylbutyrate C12H24O2 CSFWIAGTSVOEOD-UHFFFAOYSA-N CCCCCCCOC(=O)C(CC)C InChI=1S/C12H24O2/c1-4-6-7-8-9-10-14-12(13)11(3)5-2/h11H,4-10H2,1-3H3 heptyl 2-methylbutanoate 200.18 546235 BXGC0037650 pierisformoside B C26H42O8 KIKGYOSHZWMRMA-GMNGLAFFSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@](C2(C)C)(O)CC[C@]24[C@H](C3=C)CC[C@H](C2)[C@](C4)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H42O8/c1-13-15-6-5-14-10-25(15,12-24(14,4)31)7-8-26(32)16(13)9-18(23(26,2)3)34-22-21(30)20(29)19(28)17(11-27)33-22/h14-22,27-32H,1,5-12H2,2-4H3/t14-,15+,16-,17-,18+,19-,20+,21-,22+,24-,25+,26-/m1/s1 482.29 102013419 BXGC0037651 cis,trans-2,4-decadienal C10H16O JZQKTMZYLHNFPL-MUIOLIGRSA-N CCCCC/C=C/C=C\C=O InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8- (2Z,4E)-deca-2,4-dienal 152.12 6428553 BXGC0037652 ANATABINE C10H12N2 SOPPBXUYQGUQHE-WJULDGBESA-N c1([3H])cncc(c1)C1CC=CCN1 InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/i3T 3-(1,2,3,6-tetrahydropyridin-2-yl)-5-tritiopyridine 160.1 11019186 BXGC0037653 filicin C36H44O12 FRTCWDLFHSMTNW-UHFFFAOYSA-N CCCC(=O)c1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)CCC)(C)C)c(c(c1O)CC1=C(O)C(C(=O)C(=C1O)C(=O)CCC)(C)C)O InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-46H,8-15H2,1-7H3 2-butanoyl-4-[[3-butanoyl-5-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one 668.28 197044 BXGC0037654 epiyangambin C24H30O8 HRLFUIXSXUASEX-WWLNLUSPSA-N COc1cc(cc(c1OC)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21-,22+/m0/s1 (3R,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 446.19 10049223 CHEMBL510536 BXGC0037655 Gossypin C21H20O13 SJRXVLUZMMDCNG-DPJMTGJNSA-N OC[C@H]1OC(Oc2c(O)cc(c3c2oc(c2ccc(c(c2)O)O)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21?/m1/s1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 480.09 10345073 BXGC0037656 n.a C54H84O21 ONAAMCDHQSWPDU-CIKNLVAGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@H]2CC(=O)C(=C(O2)C)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24( 1068.55 BXGC0037657 n.a C11H11Br2N5O JFUKCDVDKWZMFY-OWOJBTEDSA-N NC/C=C/c1cnc([nH]1)NC(=O)c1[nH]c(c(c1)Br)Br InChI=1S/C11H11Br2N5O/c12-7-4-8(17-9(7)13)10(19)18-11-15-5-6(16-11)2-1-3-14/h1-2,4-5,17H,3,14H2,(H2,15,16,18,19)/b2-1+ N-[5-[(E)-3-aminoprop-1-enyl]-1H-imidazol-2-yl]-4,5-dibromo-1H-pyrrole-2-carboxamide 386.93 23425087 BXGC0037658 Catheduline E2 C38H40N2O11 JNJVNIAUYUVQJX-VIUWVPTDSA-N CC(=O)O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1cccnc1)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@H](C2)C(O3)(C)C)OC(=O)c1cccnc1 InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+ 700.26 442517 BXGC0037659 Piperdardine C19H23NO3 FNECAUUPWFQEGF-RPFQBYKKSA-N O=C(N1CCCCC1)/C=C/C=C/CCc1ccc2c(c1)OCO2 InChI=1S/C19H23NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,5,9-11,14H,3-4,6-8,12-13,15H2/b2-1+,9-5+ (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4-dien-1-one 313.17 10086948 BXGC0037660 Angeloylgomisin O C28H34O8 PLKFSXFJGNZAER-HCGIPUGESA-N C/C=C(/C(=O)OC1[C@@H](C)[C@@H](C)Cc2c(c3c1cc(OC)c(c3OC)OC)c(OC)c1c(c2)OCO1)\C InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-20-25(35-13-34-20)26(32-7)21(17)22-18(23)12-19(30-5)24(31-6)27(22)33-8/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9+/t15-,16-,23?/m0/s1 498.23 6325466 BXGC0037661 1,7-Dimethyl-5-vinyl-9,10-dihydrophenanthrene-2-ol C18H18O DOVVPEXQMTVYAG-UHFFFAOYSA-N C=Cc1cc(C)cc2c1c1ccc(c(c1CC2)C)O InChI=1S/C18H18O/c1-4-13-9-11(2)10-14-5-6-15-12(3)17(19)8-7-16(15)18(13)14/h4,7-10,19H,1,5-6H2,2-3H3 5-ethenyl-1,7-dimethyl-9,10-dihydrophenanthren-2-ol 250.14 101115367 BXGC0037662 Gummosogenin C30H48O3 KXPGLTQQRPXDSS-MZGFOBBZSA-N O=C[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,18,20-24,32-33H,9-17H2,1-7H3/t20-,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1 (4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde 456.36 15560274 BXGC0037663 n.a C22H34O5 HEHIVTKZZNEECQ-BAFDNMDASA-N C/C(=C\COC(=O)C)/CC[C@H]([C@]1(C)CCC=C(C(=O)O1)CCC=C(C)C)O InChI=1S/C22H34O5/c1-16(2)8-6-9-19-10-7-14-22(5,27-21(19)25)20(24)12-11-17(3)13-15-26-18(4)23/h8,10,13,20,24H,6-7,9,11-12,14-15H2,1-5H3/b17-13+/t20-,22+/m1/s1 378.24 BXGC0037664 2-Undecyl acetate C13H26O2 HABRKYMFOVMIBP-LBPRGKRZSA-N CCCCCCCCC[C@@H](OC(=O)C)C InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12(2)15-13(3)14/h12H,4-11H2,1-3H3/t12-/m0/s1 [(2S)-undecan-2-yl] acetate 214.19 11274230 BXGC0037665 Delta-Hederin C35H56O8 QUBNLZCADIYAFW-RITZIESXSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 604.4 441928 CHEMBL452911 BXGC0037666 Retinal C20H28O NCYCYZXNIZJOKI-OVSJKPMPSA-N O=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal 284.21 638015 RET CHEMBL81379 BXGC0037667 21-Episerratenediol 3-methyl ether C31H52O2 HADVFQOSVABMHT-MTWCOTHBSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C InChI=1S/C31H52O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h9,21-26,32H,10-19H2,1-8H3/t21-,22-,23-,24-,25+,26-,29-,30+,31-/m0/s1 456.4 101280203 BXGC0037668 Dehydroandrographolide C20H28O4 YIIRVUDGRKEWBV-RZNTYIFUSA-N OCC1(C)C(O)CCC2(C1CCC(=C)C2C/C=C\1/C=COC1=O)C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5- (3Z)-3-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one 332.2 44181907 BXGC0037669 broussonin F C18H22O4 CSYXIPWVEURUOB-UHFFFAOYSA-N COc1ccc(c(c1)OC)CCCc1ccc(c(c1)OC)O InChI=1S/C18H22O4/c1-20-15-9-8-14(17(12-15)21-2)6-4-5-13-7-10-16(19)18(11-13)22-3/h7-12,19H,4-6H2,1-3H3 4-[3-(2,4-dimethoxyphenyl)propyl]-2-methoxyphenol 302.15 44567164 CHEMBL465845 BXGC0037670 methoxy[?]one C19H20O4 YQYKEOXNMSLNKG-UHFFFAOYSA-N COc1ccc2cc1Oc1ccc(cc1)CCCOC(=O)CC2 InChI=1S/C19H20O4/c1-21-17-10-6-15-7-11-19(20)22-12-2-3-14-4-8-16(9-5-14)23-18(17)13-15/h4-6,8-10,13H,2-3,7,11-12H2,1H3 312.14 57331850 CHEMBL2012176 BXGC0037671 4'-O-Methyldiplacol C26H30O7 HXSRAKGAZOSYEH-WFQOKMFZSA-N COc1ccc(cc1O)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-10-17-18(27)13-21-22(23(17)29)24(30)25(31)26(33-21)16-9-11-20(32-4)19(28)12-16/h6,8-9,11-13,25-29,31H,5,7,10H2,1-4H3/b15-8+/t25-,26+/m0/s1 (2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 454.2 24854124 50380199 CHEMBL2011402 BXGC0037672 Isoirigenin C18H16O8 DEPZPOJPNYKMPT-UHFFFAOYSA-N COc1cc(cc(c1OC)O)c1coc2c(c1=O)c(O)cc(c2OC)O InChI=1S/C18H16O8/c1-23-13-5-8(4-11(20)16(13)24-2)9-7-26-18-14(15(9)22)10(19)6-12(21)17(18)25-3/h4-7,19-21H,1-3H3 5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-8-methoxychromen-4-one 360.08 12314679 BXGC0037673 Isoswertisin C22H22O10 HHPLIFSIFJSIBY-PGPONNFDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C22H22O10/c1-30-14-7-12(26)16-11(25)6-13(9-2-4-10(24)5-3-9)31-21(16)17(14)22-20(29)19(28)18(27)15(8-23)32-22/h2-7,15,18-20,22-24,26-29H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 446.12 14583621 BXGC0037674 3',4'-Didesulfo-4-carboxyatractyloside C31H46O12 ONMAWHWGRYJWEX-LNQSNDDKSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(C(=O)O)(C(=O)O)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)CC(C)C InChI=1S/C31H46O12/c1-14(2)9-21(33)43-24-23(35)22(34)18(13-32)42-26(24)41-17-11-29(4)19-6-5-16-10-30(19,25(36)15(16)3)8-7-20(29)31(12-17,27(37)38)28(39)40/h14,16-20,22-26,32,34-36H,3,5-13H2,1-2,4H3,(H,37,38)(H,39,40)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,2 610.3 44567127 CHEMBL502780 BXGC0037675 n.a C22H22O11 ULVBHEFDGPIWAT-WUNVWUAVSA-N OC[C@@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H22O11/c1-30-11-6-12(25)15-13(7-11)31-20(9-2-4-10(24)5-3-9)21(17(15)27)33-22-19(29)18(28)16(26)14(8-23)32-22/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19+,22-/m0/s1 462.12 BXGC0037676 desoxymorellin C33H38O6 VZQQLPACAVHZQT-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1OC13C(=CC4CC1C(OC3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3 530.27 635828 BXGC0037677 n.a C68H100O30 MZFBAUGRTNOBAQ-DHCDFBGBSA-N COc1ccc(cc1)/C=C\C(=O)O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]3(C)C(= InChI=1S/C68H100O30/c1-29-52(95-57-48(80)44(76)38(27-89-57)93-56-47(79)42(74)36(72)26-88-56)46(78)50(82)58(90-29)96-54-51(83)53(94-41(73)16-11-31-9-12-32(87-8)13-10-31)30(2)91-60(54)98-62(86)67-20-19-63(3,4)23-34(67)33-14-15-39-64(5)24-35(71)55(97-59-49(8 1396.63 BXGC0037678 n.a C10H19NO8 LFXAOLSGYQSMPW-JXAWYSTCSA-N OC[C@@H](N=CO)COC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C10H19NO8/c12-1-5(11-4-14)3-18-10-9(17)8(16)7(15)6(2-13)19-10/h4-10,12-13,15-17H,1-3H2,(H,11,14)/t5-,6-,7-,8+,9-,10?/m1/s1 N-[(2R)-1-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]formamide 281.11 BXGC0037679 n.a C17H22O2 FTXZFRIHQNXZNH-YESZJQIVSA-N C=CCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](C=C)O InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2/t15-,16-,17+/m0/s1 258.16 BXGC0037680 Droserone C11H8O4 KILMMLMKSQWMTN-UHFFFAOYSA-N CC1=C(O)c2cccc(c2C(=O)C1=O)O InChI=1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12-13H,1H3 4,8-dihydroxy-3-methylnaphthalene-1,2-dione 204.04 442739 BXGC0037681 Sanggenon D C40H36O12 XETHJOZXBVWLLM-ZGXWVFFRSA-N CC(=CCC12Oc3cc(O)c(c(c3C(=O)C2(O)Oc2c1ccc(c2)O)O)[C@@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26-,33-,39?,40 2-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 708.22 442459 BXGC0037682 staminolactone B C38H42O12 XMQCLXXXCHXFQN-CWUCWMPNSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@]3(O[C@@]1(C)OC3=O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C38H42O12/c1-8-24-27(47-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(41)38(29)34(44)49-37(24,7)50-38)35(4,5)30(46-21(3)40)28(45-20(2)39)31(36)48-33(43)23-17-13-10-14-18-23/h8-18,24-31,41H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37+,38-/m0 690.27 10676125 BXGC0037683 6'-O-trans-feruloylnodakenin C30H32O12 AIKVOZSRVVMWGS-QSRVXMLKSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(C3Cc4c(O3)cc3c(c4)ccc(=O)o3)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C30H32O12/c1-30(2,23-12-17-11-16-6-9-25(33)40-19(16)13-20(17)39-23)42-29-28(36)27(35)26(34)22(41-29)14-38-24(32)8-5-15-4-7-18(31)21(10-15)37-3/h4-11,13,22-23,26-29,31,34-36H,12,14H2,1-3H3/b8-5+/t22-,23?,26-,27+,28-,29+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yloxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 584.19 102060651 BXGC0037684 n.a C20H34O3 PHBNWBMJJWMICH-KMJHBWPFSA-N OCC[C@@H](CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCC[C@@]2(C)C(=O)O)C InChI=1S/C20H34O3/c1-14(10-13-21)9-12-19(3)15(2)7-8-17-16(19)6-5-11-20(17,4)18(22)23/h8,14-16,21H,5-7,9-13H2,1-4H3,(H,22,23)/t14-,15+,16-,19-,20-/m1/s1 322.25 BXGC0037685 Saikosaponin N C48H78O18 YYHHNGWWKYBCRQ-WKAOFGGTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4C=CC4=C5CC(C)(C)CC[C@@]5([C@H](C[C@@]34C)O)CO)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O18/c1-22-31(53)33(55)37(59)41(62-22)66-39-26(19-61-40-36(58)34(56)32(54)25(18-49)63-40)64-42(38(60)35(39)57)65-30-11-12-44(4)27(45(30,5)20-50)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-51)29(52)17-47(23,46)7/h8-9,22,25-42,49-60H,1 (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hyd 942.52 100962153 BXGC0037686 n.a C34H26Br6N4O8 WSOCBHDTRCSWRH-UHFFFAOYSA-N ON=C1Cc2cc(Br)c(c(c2)Br)Oc2cc(CC(=NO)C(=O)NCCc3cc(c(Oc4cc(CCNC1=O)cc(Br)c4O)c(Br)c3)Br)cc(c2O)Br InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,45-46,49-50H,1-4,11-12H2,(H,41,48)(H,42,47) 1091.69 BXGC0037687 (4S)-2-methylpentane-2,4-diol C6H14O2 SVTBMSDMJJWYQN-YFKPBYRVSA-N C[C@@H](CC(O)(C)C)O InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1 (4S)-2-methylpentane-2,4-diol 118.1 5288834 DB03564 MPD BXGC0037688 n.a C24H36O6 DSALQCDYXNDYHC-MTVVTPKMSA-N C=CC/C=C\C/C=C\CCCCCCC[C@H](C(=O)/C(=C\C(=O)OC)/OC)C(=O)OC InChI=1S/C24H36O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24(27)30-4)23(26)21(28-2)19-22(25)29-3/h5,7-8,10-11,19-20H,1,6,9,12-18H2,2-4H3/b8-7-,11-10-,21-19+/t20-/m1/s1 420.25 BXGC0037689 n.a C21H24N2O6 LHVWPEXUHTWXHW-UZYNYEMKSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@]3([C@H]([C@H]2OC[C@H]13)OC(=O)C)O)CC InChI=1S/C21H24N2O6/c1-4-16-21(26)13-10-28-17(18(21)29-11(2)24)20(9-14(13)22-16)12-7-5-6-8-15(12)23(27-3)19(20)25/h5-8,13-14,17-18,26H,4,9-10H2,1-3H3/t13-,14+,17-,18+,20+,21+/m1/s1 400.16 44583828 CHEMBL498246 BXGC0037690 entadamide A C6H11NO2S NBRCIHAGNJRRRI-GORDUTHDSA-N CS/C=C/C(=NCCO)O InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+ (E)-N-(2-hydroxyethyl)-3-methylsulfanylprop-2-enamide 161.05 6439215 CHEMBL2235398 BXGC0037691 Ornithine C5H12N2O2 AHLPHDHHMVZTML-BYPYZUCNSA-O N[C@H](C(=O)O)CCC[NH3+] InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 [(4S)-4-amino-4-carboxybutyl]azanium 133.1 6992088 BXGC0037692 Verbasoside C20H30O12 DORPKYRPJIIARM-GYAWPQPFSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m0/s1 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol 462.17 11754080 CHEMBL1779146 BXGC0037693 n.a C35H64O7 HHCQNIINSIODRY-RQPLYKBWSA-N CCCCCC(C(CCCCCC[C@@H]([C@@H]1CC[C@@H](O1)CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-13-20-31(37)32(38)21-16-11-12-17-22-33(39)34-24-23-30(42-34)19-15-10-8-6-5-7-9-14-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31?,32?,33-,34-/m0/s1 (2S)-4-[(2R)-2-hydroxy-12-[(2S,5S)-5-[(1S)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one 596.47 BXGC0037694 n.a C15H22O3 RNZCIODIVSAJQF-FPOFAZKOSA-N C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@@]2(C)CC[C@@H]1O2)C InChI=1S/C15H22O3/c1-8-9-4-6-14(2)10-5-7-15(3,18-10)12(14)11(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,14+,15-/m1/s1 250.16 BXGC0037695 gemin D C27H22O18 XKVYZLLWKHGKMT-UHFFFAOYSA-N O=CC(C(C1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OCC1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C27H22O18/c28-5-14(33)23(44-25(40)7-1-10(29)18(35)11(30)2-7)24-15(34)6-43-26(41)8-3-12(31)19(36)21(38)16(8)17-9(27(42)45-24)4-13(32)20(37)22(17)39/h1-5,14-15,23-24,29-39H,6H2 634.08 471119 BXGC0037696 Corynantheidinaline C20H18N2O4 MWOVKITXUNUTME-UHFFFAOYSA-N COC(=O)c1c(C=O)c2c3[nH]c4c(c3CCn2c(=O)c1CC)cccc4 InChI=1S/C20H18N2O4/c1-3-11-16(20(25)26-2)14(10-23)18-17-13(8-9-22(18)19(11)24)12-6-4-5-7-15(12)21-17/h4-7,10,21H,3,8-9H2,1-2H3 methyl 3-ethyl-1-formyl-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-2-carboxylate 350.13 14804152 BXGC0037697 Methyl Alpha-D-Mannoside C7H14O6 HOVAGTYPODGVJG-VEIUFWFVSA-N CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1 (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol 194.08 101798 DB01979 MMA 50166886 CHEMBL195368 BXGC0037698 n.a C29H48O JZVFJDZBLUFKCA-DDUXDJDNSA-N CC[C@@H](C(C)C)/C=C\[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1C2=CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8-/t20-,21+,22+,23-,25+,26+,27+,28-,29+/m0/s1 412.37 BXGC0037699 n.a C28H32O16 PUOSBMABMJBMGX-ZLEZCFKXSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(44-16)42-11-6-14(31)17-15(7-11)43-25(26(39-2)20(17)34)10-3-4-12(29)13(30)5-10/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 5495544 CHEMBL447014 BXGC0037700 lupinifolin C25H26O5 PDTJZCUQXSFLDW-UHFFFAOYSA-N CC(=CCc1c2OC(CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1ccc(cc1)O)C InChI=1S/C25H26O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-12,20,26,28H,10,13H2,1-4H3 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 406.18 13846826 BXGC0037701 n.a C20H32O3 KUDNZZJFTVEEJP-SZTHHFOZSA-N OC(=O)[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H](CC1)[C@@](C3)(C)O)C InChI=1S/C20H32O3/c1-17-7-4-8-18(2,16(21)22)14(17)6-10-20-9-5-13(11-15(17)20)19(3,23)12-20/h13-15,23H,4-12H2,1-3H3,(H,21,22)/t13-,14-,15-,17+,18-,19-,20+/m0/s1 320.24 BXGC0037702 Quinquenoside Jb C59H100O27 BFGKEENXZSRHPS-XECTVSIDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H]([C@@H]([C@H]4O)O)CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-78-51-46(74)42(70)39(67)30(82-51)22-77-50-45(73)38(66)29(21-62)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)37(65)28(20-61)81- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan- 1240.65 102347096 BXGC0037703 CCRIS 8000 C47H82O15 BFANANPGNZIJMK-YQZUWNISSA-N CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C47H82O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h5,7,11,13,16-17,35-37,40-48,51-56H,3-4,6,8-10,12,14 [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 886.57 6450535 BXGC0037704 n.a C46H55NO13 YVFWOWYGCXXKFY-IICLVWGGSA-N C/C=C(/C(=N[C@H]([C@H](C(=C)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)\C InChI=1S/C46H55NO13/c1-10-24(2)41(53)47-35(29-17-13-11-14-18-29)36(51)26(4)57-31-22-46(55)40(59-42(54)30-19-15-12-16-20-30)38-44(9,32(50)21-33-45(38,23-56-33)60-28(6)49)39(52)37(58-27(5)48)34(25(31)3)43(46,7)8/h10-20,31-33,35-38,40,50-51,55H,4,21-23H2,1-3 829.37 BXGC0037705 n.a C19H22O6 LXINRHXYVUTAMQ-PRUKRJFASA-N C/C/1=C\C(=O)/C=C(/C)\[C@@H]([C@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17+/m0/s1 346.14 BXGC0037706 n.a C19H26Br2O6 AIFQKRQNEPGCPM-RPPSDMKFSA-N CC/C=C/C[C@@H]([C@H](C[C@H]1O[C@H](C[C@H]1OC(=O)C)OC=C=CBr)OC(=O)C)Br InChI=1S/C19H26Br2O6/c1-4-5-6-8-15(21)16(25-13(2)22)11-17-18(26-14(3)23)12-19(27-17)24-10-7-9-20/h5-6,9-10,15-19H,4,8,11-12H2,1-3H3/b6-5+/t7-,15+,16+,17-,18-,19-/m1/s1 508.01 BXGC0037707 (3S)-3abeta,4,5,7,8,9,9abeta,9balpha-Octahydro-3beta,6,9-trimethyl-4beta,7beta,9beta-trihydroxy-8beta-acetoxyazuleno[4,5-b]furan-2(3H)-one C17H24O7 DPUKTTDVKVUSCJ-GAMGDRKUSA-N CC(=O)O[C@@H]1[C@H](O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@H]2[C@]1(C)O)OC(=O)[C@H]3C)O InChI=1S/C17H24O7/c1-6-5-9(19)11-7(2)16(21)24-14(11)12-10(6)13(20)15(17(12,4)22)23-8(3)18/h7,9,11-15,19-20,22H,5H2,1-4H3/t7-,9-,11+,12-,13+,14-,15+,17-/m0/s1 [(3S,3aR,4S,7R,8R,9S,9aS,9bS)-4,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate 340.15 102533402 BXGC0037708 puqietinonoside C34H57NO7 GRPUWGWLJURVLD-BFSGSYDSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)C(=O)C[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3[C@@H]([C@H]2CC[C@@H](CN2C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H57NO7/c1-18-6-9-26(35(5)16-18)19(2)22-7-8-23-21-15-27(37)25-14-20(10-12-34(25,4)24(21)11-13-33(22,23)3)41-32-31(40)30(39)29(38)28(17-36)42-32/h18-26,28-32,36,38-40H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,28+,29+,30-,31+,32+,33+,34+ (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 591.41 21575476 CHEMBL504751 BXGC0037709 n.a C25H30O13 QZVDIXXIJRUTEF-MFNAWFFWSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]([C@H](c3ccc(cc3)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1O)OC InChI=1S/C25H30O13/c1-34-15-9-12(10-16(35-2)20(15)29)3-8-18(27)36-11-17-21(30)22(31)23(32)25(37-17)38-24(33)19(28)13-4-6-14(26)7-5-13/h3-10,17,19,21-26,28-33H,11H2,1-2H3/b8-3+/t17-,19+,21-,22+,23-,24-,25+/m1/s1 538.17 BXGC0037710 n.a C30H48O3 MGVRARFPKYMFHG-OEWGUENBSA-N OC[C@@]12CC[C@@]3([C@@H](C1=CC[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](CC3)C(=C)C)CO InChI=1S/C30H48O3/c1-19(2)20-9-14-29(17-31)15-16-30(18-32)21(25(20)29)7-8-23-27(5)12-11-24(33)26(3,4)22(27)10-13-28(23,30)6/h7,20,22-25,31-33H,1,8-18H2,2-6H3/t20-,22-,23-,24-,25+,27-,28+,29+,30-/m0/s1 456.36 BXGC0037711 Pseudocarpaine C28H50N2O4 AMSCMASJCYVAIF-OXMFEONNSA-N O=C1CCCCCCCC2CCC([C@@H](N2)C)OC(=O)CCCCCCCC2CCC(O1)[C@H](C)N2 InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23?,24?,25?,26?/m0/s1 478.38 5315717 BXGC0037712 n.a C12H16O4 YKPFWHJVEQXRMS-UHFFFAOYSA-N CC(=O)Oc1c(C)cc(c(c1O)C(C)C)O InChI=1S/C12H16O4/c1-6(2)10-9(14)5-7(3)12(11(10)15)16-8(4)13/h5-6,14-15H,1-4H3 224.1 BXGC0037713 kulactone C30H44O3 ZIVZDNPCRURPNL-QCWHEMHRSA-N CC(=CCC[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(C2)C)C InChI=1S/C30H44O3/c1-18(2)9-8-10-19-25-22(33-26(19)32)17-30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-23,25H,8,10,12-17H2,1-7H3/t19-,20+,22+,23+,25-,28-,29+,30-/m1/s1 452.33 15560423 CHEMBL464664 BXGC0037714 24,25-dihydroxycycloartan-3-one C30H50O3 JCGYBQRUVSZLCH-FDIVVELCSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC[C@H](C(O)(C)C)O InChI=1S/C30H50O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-22,24,32-33H,8-18H2,1-7H3/t19-,20-,21+,22+,24-,27-,28+,29-,30+/m1/s1 458.38 101929808 BXGC0037715 n.a C22H28O2 XREWXRLFVPMZBA-XRXFAXGQSA-N CC1=C[C@H]2[C@H]([C@@H](C1)OC(=O)c1ccccc1)C(=C)CC[C@@H]2C(C)C InChI=1S/C22H28O2/c1-14(2)18-11-10-16(4)21-19(18)12-15(3)13-20(21)24-22(23)17-8-6-5-7-9-17/h5-9,12,14,18-21H,4,10-11,13H2,1-3H3/t18-,19-,20-,21-/m1/s1 324.21 BXGC0037716 euphorbia factor L1 C32H40O8 SDGDWRYYHQOQOJ-PRVPHKOQSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)[C@@]1(CC[C@H]3[C@H](/C=C(/C2=O)\C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24-,26+,27-,29+,31+,32+/m0/s1 552.27 100933326 BXGC0037717 (-)-Pluviatolide C20H20O6 OCTZTNYFALPGHW-LSDHHAIUSA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1 (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 356.13 168759 CHEMBL63962 BXGC0037718 Ethacrynic Acid C13H12Cl2O4 AVOLMBLBETYQHX-UHFFFAOYSA-N CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid 302.01 3278 DB00903 EAA 50186231 CHEMBL456 BXGC0037719 Spiromentin b C24H18O8 AWXXFVNOBDKETB-YVEFUNNKSA-N C[C@@H]([C@H]1C=CC2(O1)OC1=C(c3ccc(cc3)O)C(=O)C(=O)C(=C1O2)c1ccc(cc1)O)O InChI=1S/C24H18O8/c1-12(25)17-10-11-24(30-17)31-22-18(13-2-6-15(26)7-3-13)20(28)21(29)19(23(22)32-24)14-4-8-16(27)9-5-14/h2-12,17,25-27H,1H3/t12-,17+/m0/s1 (2'R)-2'-[(1S)-1-hydroxyethyl]-4,7-bis(4-hydroxyphenyl)spiro[1,3-benzodioxole-2,5'-2H-furan]-5,6-dione 434.1 14426699 BXGC0037720 Dendroxine C17H25NO3 CCEAFOJVRQZWQC-LWBAHGMJSA-N CC(C1C2C(=O)OC1[C@@]13[C@@]4(C2CCC4CN3CCO1)C)C InChI=1S/C17H25NO3/c1-9(2)12-13-11-5-4-10-8-18-6-7-20-17(18,16(10,11)3)14(12)21-15(13)19/h9-14H,4-8H2,1-3H3/t10?,11?,12?,13?,14?,16-,17-/m0/s1 291.18 5316539 BXGC0037721 trans-Sabinene hydrate C10H18O KXSDPILWMGFJMM-CBMCFHRWSA-N CC([C@@]12CC[C@](C2C1)(C)O)C InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10+/m0/s1 (1R,4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol 154.14 12315151 BXGC0037722 Pomiferin C25H24O6 GHCZYXUOYFOXIP-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one 420.16 4871 CHEMBL393136 BXGC0037723 n.a C42H72O13 RWXIFXNRCLMQCD-LYTHEZCASA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26+,27+,28+ 784.5 BXGC0037724 Inophyllum C C25H22O5 YRHQANFINIANSK-UONOGXRCSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@H]1C)oc(=O)cc3c1ccccc1)(C)C InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14+/m0/s1 402.15 455251 CHEMBL336955 BXGC0037725 kopsinine C21H26N2O2 IYLRRIUNGGQRTN-WYAINXOJSA-N COC(=O)[C@@H]1CC23CCCN4[C@@H]3[C@@]3(C1(CC2)Nc1c3cccc1)CC4 InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18-,19?,20+,21?/m0/s1 338.2 21123851 CHEMBL93355 BXGC0037726 sauchinone A C20H20O6 GMTJIWUFFXGFHH-JYMFBHACSA-N C[C@@H]1C[C@@H]2C(=O)C=C3[C@]4([C@@H]2[C@H]([C@@H]1C)c1cc2OCOc2cc1O4)OCO3 InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10-,11-,18-,19+,20+/m1/s1 356.13 102007780 BXGC0037727 cis-3-p-Coqa C16H18O8 BMRSEYFENKXDIS-ZARITIHLSA-N O=C(O[C@@H]1C[C@](O)(C[C@H]([C@@H]1O)O)C(=O)O)/C=C\c1ccc(cc1)O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3-/t11-,12-,14+,16-/m1/s1 (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 338.1 92135690 BXGC0037728 n.a C18H20O6 KLWGVHRTRUFQCH-OAHLLOKOSA-N CCOC([C@@H](COc1c2ccoc2cc2c1ccc(=O)o2)O)(C)C InChI=1S/C18H20O6/c1-4-23-18(2,3)15(19)10-22-17-11-5-6-16(20)24-14(11)9-13-12(17)7-8-21-13/h5-9,15,19H,4,10H2,1-3H3/t15-/m1/s1 332.13 BXGC0037729 n.a C16H15NO6 GGFAVDAJPCNMKS-UHFFFAOYSA-N COc1c(O)c(OC)c(c2c1n(C)c1c(c2=O)cccc1O)O InChI=1S/C16H15NO6/c1-17-10-7(5-4-6-8(10)18)12(19)9-11(17)15(22-2)14(21)16(23-3)13(9)20/h4-6,18,20-21H,1-3H3 317.09 BXGC0037730 WURCS=2.0/2,4,3/[a2122h-1b_1-5][a2112h-1b_1-5]/1-2-2-2/a4-b1_b3-c1_c3-d1 C24H42O21 JBHRXEIEZLFGPE-HSPKJEQVSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C24H42O21/c25-1-5-9(29)12(32)15(35)22(40-5)44-19-10(30)7(3-27)42-24(17(19)37)45-20-11(31)6(2-26)41-23(16(20)36)43-18-8(4-28)39-21(38)14(34)13(18)33/h5-38H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18-,19+,20+,21-,22+,23+,24+/m1/s1 (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 666.22 91849644 BXGC0037731 7,8-dimethylalloxazine C12H10N4O2 ZJTJUVIJVLLGSP-UHFFFAOYSA-N Oc1nc2nc3cc(C)c(cc3nc2c(n1)O)C InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) 7,8-dimethyl-1H-benzo[g]pteridine-2,4-dione 242.08 5326566 DB04345 LUM CHEMBL1234101 BXGC0037732 arteminorin A C22H18O10 KEKQHIUVNDSPHK-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c(c1Oc1cc2cc(OC)c(c(c2oc1=O)OC)O)OC InChI=1S/C22H18O10/c1-26-12-8-11-9-14(22(25)32-18(11)20(28-3)16(12)24)30-19-13(27-2)7-10-5-6-15(23)31-17(10)21(19)29-4/h5-9,24H,1-4H3 3-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-7-hydroxy-6,8-dimethoxychromen-2-one 442.09 44178670 BXGC0037733 (16S)-16-Hydroxy-13,16-secotrachyloba-13-ene-3-one C20H30O2 AFZCVSRIUXFFJO-NJQZYEBPSA-N O=C1CC[C@@]2([C@@H](C1(C)C)CC[C@]13[C@H]2C[C@H](C=C1)[C@@](C3)(C)O)C InChI=1S/C20H30O2/c1-17(2)14-6-10-20-9-5-13(19(4,22)12-20)11-15(20)18(14,3)8-7-16(17)21/h5,9,13-15,22H,6-8,10-12H2,1-4H3/t13-,14+,15-,18+,19-,20+/m0/s1 302.22 100926173 BXGC0037734 1-Docosene C22H44 SPURMHFLEKVAAS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C22H44/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-22H2,2H3 docos-1-ene 308.34 74138 BXGC0037735 n.a C10H18O2 MWYYRAMJPYBQNL-ORZBULNSSA-N OC/C(=C/[C@@H](C(C=C)(C)C)O)/C InChI=1S/C10H18O2/c1-5-10(3,4)9(12)6-8(2)7-11/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+/t9-/m0/s1 170.13 BXGC0037736 Flemiphilippinin A C30H32O6 VBTMMYSERQFPPK-UHFFFAOYSA-N C=CC(C1=Cc2c(OC1(C)C)c(CC=C(C)C)c1c(c2O)c(=O)c(co1)c1ccc(c(c1)O)O)(C)C InChI=1S/C30H32O6/c1-8-29(4,5)23-14-19-25(33)24-26(34)20(17-10-12-21(31)22(32)13-17)15-35-28(24)18(11-9-16(2)3)27(19)36-30(23,6)7/h8-10,12-15,31-33H,1,11H2,2-7H3 7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 488.22 10074228 50442399 CHEMBL2442948 BXGC0037737 Vaccarin C32H38O19 GYIKGLVKALOGDP-MMUPBISGSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@@H](C1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O[C@@H]1OC(CO)[C@H](C(C1O)O)O InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17?,18?,21-,22+,23+,25?,26-,2 6-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 726.2 44257777 BXGC0037738 Fissistigmoside C17H24O10 UYXZFQQYRZUIEJ-HGZDTUEMSA-N OCC1OC2C(OC1c1cc(OC)c(c(c1)OC)O)O[C@H](C([C@@H]2O)O)CO InChI=1S/C17H24O10/c1-23-8-3-7(4-9(24-2)12(8)20)15-11(6-19)25-16-14(22)13(21)10(5-18)26-17(16)27-15/h3-4,10-11,13-22H,5-6H2,1-2H3/t10-,11?,13?,14-,15?,16?,17?/m0/s1 (6S,8S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol 388.14 5317351 BXGC0037739 Corlumine C21H21NO6 SZDGAZFTAUFFQH-RTBURBONSA-N COc1cc2c(cc1OC)CCN([C@H]2[C@@H]1OC(=O)c2c1ccc1c2OCO1)C InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1 (6R)-6-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one 383.14 638255 BXGC0037740 HETISINE C20H27NO3 PIWJSAMCEMZIDO-WLSCSOIGSA-N O[C@H]1C[C@@]2(C)CN3C4[C@@]5(C1)[C@@H]2C3C[C@]12[C@H]5[C@H](O)[C@H]([C@@H](C41)O)C(=C)C2 InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/t9-,10?,11-,12?,13-,14+,15+,16+,17?,18-,19-,20-/m0/s1 329.2 441736 BXGC0037741 n.a C23H32O6 GCDVQIVAHBRSQZ-NNHVYEACSA-N COC(=O)/C/1=C/C=C(\CCC2=CCC[C@]([C@H](CC1)OC(=O)C)(C)OC2=O)/C(C)C InChI=1S/C23H32O6/c1-15(2)17-8-10-18-7-6-14-23(4,29-22(18)26)20(28-16(3)24)13-12-19(11-9-17)21(25)27-5/h7,9,11,15,20H,6,8,10,12-14H2,1-5H3/b17-9+,19-11+/t20-,23-/m0/s1 methyl (4E,6E,10S,11S)-10-acetyloxy-11-methyl-15-oxo-4-propan-2-yl-16-oxabicyclo[9.3.2]hexadeca-1(14),4,6-triene-7-carboxylate 404.22 16059808 BXGC0037742 Smilaside I C42H44O19 YSNOWCXOGYYBJB-DYUFTDJRSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(cc2)O)(COC(=O)/C=C/c2ccc(cc2)O)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)ccc1O InChI=1S/C42H44O19/c1-23(43)55-20-31-36(50)38(52)39(53)41(58-31)61-42(22-57-34(48)16-8-24-3-11-27(44)12-4-24)40(59-35(49)18-9-25-5-13-28(45)14-6-25)37(51)32(60-42)21-56-33(47)17-10-26-7-15-29(46)30(19-26)54-2/h3-19,31-32,36-41,44-46,50-53H,20-22H2,1-2H3/b [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 852.25 24862642 BXGC0037743 Pongamoside D C23H22O11 RQSSRCUNGIYPIQ-HKVUYSFSSA-N OCC1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)OC)c2ccc3c(c2)OCO3)C([C@H]([C@@H]1O)O)O InChI=1S/C23H22O11/c1-29-22-17(25)12-4-3-11(32-23-20(28)19(27)18(26)16(8-24)34-23)7-14(12)33-21(22)10-2-5-13-15(6-10)31-9-30-13/h2-7,16,18-20,23-24,26-28H,8-9H2,1H3/t16?,18-,19+,20?,23-/m1/s1 2-(1,3-benzodioxol-5-yl)-3-methoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 474.12 44258684 BXGC0037744 n.a C30H48O3 QGJZLNKBHJESQX-ITHVIPIZSA-N CC(=C)[C@@H]1CC[C@@]2([C@H]1[C@@H]1CC[C@@H]3[C@@]([C@@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21+,22-,23-,24+,27-,28-,29+,30+/m0/s1 456.36 BXGC0037745 gama-octalactone C8H14O2 GNGUMAGSNTVFLB-UHFFFAOYSA-N CCCCC1CCOC1=O InChI=1S/C8H14O2/c1-2-3-4-7-5-6-10-8(7)9/h7H,2-6H2,1H3 3-butyloxolan-2-one 142.1 86852 CHEMBL455439 BXGC0037746 Panaxadiol C30H52O3 PVLHOJXLNBFHDX-XHJPDDKBSA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@@]1(C)CCCC(O1)(C)C)C)C)(C)C)O InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 460.39 73498 CHEMBL491655 BXGC0037747 Laricitrin 3-rutinoside C28H32O17 IEPKWJCBNGNVDF-VZIOTDLESA-N COc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)O InChI=1S/C28H32O17/c1-8-17(32)21(36)23(38)27(42-8)41-7-15-19(34)22(37)24(39)28(44-15)45-26-20(35)16-11(30)5-10(29)6-13(16)43-25(26)9-3-12(31)18(33)14(4-9)40-2/h3-6,8,15,17,19,21-24,27-34,36-39H,7H2,1-2H3/t8?,15?,17-,19+,21-,22?,23?,24?,27+,28-/m0/s1 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 640.16 44259476 BXGC0037748 2''-Acetylheperoside C23H22O13 AIHKAQUFJMNPAR-UOBBVKDSSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)OC(=O)C InChI=1S/C23H22O13/c1-8(25)33-22-19(32)17(30)15(7-24)35-23(22)36-21-18(31)16-13(29)5-10(26)6-14(16)34-20(21)9-2-3-11(27)12(28)4-9/h2-6,15,17,19,22-24,26-30,32H,7H2,1H3/t15-,17+,19+,22-,23+/m1/s1 [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate 506.11 101851760 BXGC0037749 Negundin A C20H16O6 SJEMORVRSMFGIP-UHFFFAOYSA-N COc1cc2cc3OC(=O)Cc3c(c2cc1O)c1ccc(c(c1)OC)O InChI=1S/C20H16O6/c1-24-17-5-10(3-4-14(17)21)20-12-8-15(22)18(25-2)7-11(12)6-16-13(20)9-19(23)26-16/h3-8,21-22H,9H2,1-2H3 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3H-benzo[f][1]benzofuran-2-one 352.09 10043572 BXGC0037750 carane C10H18 BWRHOYDPVJPXMF-UHFFFAOYSA-N CC1CCC2C(C1)C2(C)C InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3 4,7,7-trimethylbicyclo[4.1.0]heptane 138.14 79043 BXGC0037751 [(25S)-26-(beta-D-Glucopyranosyloxy)furosta-5,20(22)-diene-3beta-yl]2-O-alpha-L-rhamnopyranosyl-3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C57H92O26 MZIWGWDBQYWPJI-DAKBSOPESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C57H92O26/c1-21(20-73-51-44(69)41(66)37(62)32(17-58)78-51)7-10-30-22(2)35-31(77-30)16-29-27-9-8-25-15-26(11-13-56(25,5)28(27)12-14-57(29,35)6)76-55-50(83-52-45(70)40(65)36(61)23(3)74-52)49(39(64)34(19-60)80-55)82-53-47(72)43(68)48(24(4)75-53)81-5 1192.59 10887699 CHEMBL445998 BXGC0037752 3-O-Methylgigantol C17H20O4 KXKMCMZHJBJGCT-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)OC)cc(c1)O InChI=1S/C17H20O4/c1-19-15-9-13(8-14(18)11-15)5-4-12-6-7-16(20-2)17(10-12)21-3/h6-11,18H,4-5H2,1-3H3 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenol 288.14 10108163 CHEMBL525620 BXGC0037753 ADLUPULONE C26H38O4 QXPOWGXRDUFAQW-UHFFFAOYSA-N CCC(C(=O)C1=C(O)C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)C InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3 3,5-dihydroxy-2-(2-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one 414.28 9909740 BXGC0037754 (3R,4R)-3-(3-Methoxy-4-hydroxybenzyl)-4-(3-hydroxy-4-methoxybenzyl)tetrahydrofuran-2-one C20H22O6 PRIGOKTXLDIGNF-LSDHHAIUSA-N COc1ccc(cc1O)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-24-18-6-4-12(9-17(18)22)7-14-11-26-20(23)15(14)8-13-3-5-16(21)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 (3R,4R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 358.14 101097988 BXGC0037755 1-(4-Hydroxybenzyl)-2-methoxy-9,10-dihydrophenanthrene-4,7-diol C22H20O4 MXOFIBMBNJWOFF-UHFFFAOYSA-N COc1cc(O)c2c(c1Cc1ccc(cc1)O)CCc1c2ccc(c1)O InChI=1S/C22H20O4/c1-26-21-12-20(25)22-17-9-7-16(24)11-14(17)4-8-18(22)19(21)10-13-2-5-15(23)6-3-13/h2-3,5-7,9,11-12,23-25H,4,8,10H2,1H3 8-[(4-hydroxyphenyl)methyl]-7-methoxy-9,10-dihydrophenanthrene-2,5-diol 348.14 44392570 CHEMBL365485 BXGC0037756 azulene C10H4 AFPXSIHTKUIYQJ-UHFFFAOYSA-N C1#CC=C2C(=CC=C2)C#C1 InChI=1S/C10H4/c1-2-5-9-7-4-8-10(9)6-3-1/h4-5,7-8H azulene 124.03 499033 BXGC0037757 MEGxp0_001591 C25H36O5 PRPHOIJGTAGZKE-QUJQLBJQSA-N C/C=C(\C(=O)O[C@@H]1CC[C@H]2[C@]([C@H]1C)(C)C[C@@H](C(=O)[C@@H]2OC(=O)C=C(C)C)C(=C)C)/C InChI=1S/C25H36O5/c1-9-16(6)24(28)29-20-11-10-19-23(30-21(26)12-14(2)3)22(27)18(15(4)5)13-25(19,8)17(20)7/h9,12,17-20,23H,4,10-11,13H2,1-3,5-8H3/b16-9-/t17-,18+,19+,20+,23+,25+/m0/s1 [(1R,2R,4aS,5R,7R,8aR)-1,8a-dimethyl-5-(3-methylbut-2-enoyloxy)-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate 416.26 24039360 BXGC0037758 salviaflaside C24H26O13 DSMWJDJWYGMEBO-PRFRQLEPSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)O[C@@H](C(=O)O)Cc3ccc(c(c3)O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-11(1-5-14(16)27)3-6-19(29)35-17(23(33)34)9-12-2-4-13(26)15(28)7-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18-,20-,21+,22-,24-/m1/s1 (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoic acid 522.14 6438919 BXGC0037759 (+)-epi-Vittatine C16H17NO3 RPAORVSEYNOMBR-UVBJJODRSA-N O[C@H]1C=C[C@]23[C@H](C1)N(CC2)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15-,16-/m0/s1 271.12 12304132 BXGC0037760 n.a C10H14O2 GRBSRSDJCAPFCB-NBEYISGCSA-N O[C@@H]1[C@@H]2CC(=O)C(=C)[C@H]1C2(C)C InChI=1S/C10H14O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6,8-9,12H,1,4H2,2-3H3/t6-,8+,9+/m0/s1 166.1 133624254 BXGC0037761 Rehmaglutoside B C29H40O17 WEDMMISOMZMEJJ-LSEZEHEGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H40O17/c1-29(39)8-15(12-5-6-41-26(18(12)29)46-28-24(37)22(35)20(33)17(10-31)45-28)42-25(38)11-3-4-13(14(7-11)40-2)43-27-23(36)21(34)19(32)16(9-30)44-27/h3-7,12,15-24,26-28,30-37,39H,8-10H2,1-2H3/t12-,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,26- [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 660.23 71453616 CHEMBL2177297 BXGC0037762 (-)-(7R,8R,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,9'-epoxylignan C21H26O6 DHWYNFQVHPLJKU-PYDTXJQDSA-N COc1cc(ccc1O)[C@@H]1OC[C@@H]([C@H]1C)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C21H26O6/c1-12-15(7-13-8-18(25-3)20(23)19(9-13)26-4)11-27-21(12)14-5-6-16(22)17(10-14)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3/t12-,15+,21-/m1/s1 4-[[(3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-methyloxolan-3-yl]methyl]-2,6-dimethoxyphenol 374.17 53359708 CHEMBL1812794 BXGC0037763 Morellin C33H36O7 COQAPWLZSHQTKA-PYOCCJRJSA-N O=C/C(=C\CC12OC(C3[C@]42Oc2c(C(=O)C4=CC(C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19?,23?,32?,33-/m1/s1 544.25 5281655 BXGC0037764 3-Caren-10-al C10H14O UUEWWPMRAWHKBO-UHFFFAOYSA-N O=CC1=CCC2C(C1)C2(C)C InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)5-9(8)10/h3,6,8-9H,4-5H2,1-2H3 7,7-dimethylbicyclo[4.1.0]hept-3-ene-4-carbaldehyde 150.1 572048 BXGC0037765 Mansonone G C15H16O3 KAIIHLMDZDKJOC-UHFFFAOYSA-N O=C1C(=Cc2c(C1=O)c(C)cc(c2C(C)C)O)C InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione 244.11 608583 CHEMBL2206793 BXGC0037766 Fucostenone C29H46O JKNOXDGSYQSJQT-IOYZGJOASA-N C/C=C(/C(C)C)\CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,18-20,24-27H,8-17H2,1-6H3/b21-7+/t20-,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 410.35 11795872 CHEMBL517299 BXGC0037767 2-(3-Buten-1-ynyl)-5-(3-penten-1-ynyl)thiophene C13H10S IYPUSHHAQOAKMQ-HWKANZROSA-N C/C=C/C#Cc1ccc(s1)C#CC=C InChI=1S/C13H10S/c1-3-5-7-9-13-11-10-12(14-13)8-6-4-2/h3-5,10-11H,2H2,1H3/b5-3+ 2-but-3-en-1-ynyl-5-[(E)-pent-3-en-1-ynyl]thiophene 198.05 14550074 BXGC0037768 n.a C15H24 FOBXOZMHEKILEY-QJZXMWHDSA-N C[C@H]1CCCC2=CC[C@@H]3[C@H]([C@@]12C)C3(C)C InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h8,10,12-13H,5-7,9H2,1-4H3/t10-,12+,13-,15-/m0/s1 204.19 BXGC0037769 Pisumionoside C19H32O9 PASRVRCWYGWSDQ-FBOCVPDYSA-N OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)[C@]([C@@](C2)(C)O)(O)/C=C/C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,11-16,20,22-26H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1 (E)-4-[(1R,2S,4S)-1,2-dihydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one 404.2 10862351 BXGC0037770 Platambin C15H26O2 WKKJGHCXVKEJNU-RYPNDVFKSA-N C=C1CC[C@H]([C@]2([C@H]1[C@H](O)[C@H](CC2)C(C)C)C)O InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m1/s1 (1R,2R,4aR,5R,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol 238.19 10466747 CHEMBL526915 BXGC0037771 n.a C31H52O2 OWVPCCBUUZGWRY-XNNUXFDNSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C InChI=1S/C31H52O2/c1-20(2)21(3)9-10-22(4)26-14-17-31(8)28-12-11-24-19-25(33-23(5)32)13-16-29(24,6)27(28)15-18-30(26,31)7/h15,20-22,24-26,28H,9-14,16-19H2,1-8H3/t21-,22-,24+,25+,26-,28-,29+,30-,31+/m1/s1 456.4 BXGC0037772 Nandazurine C19H13NO5 QOWCORXRCGDPJH-UHFFFAOYSA-N COc1cc2ccn(c3c2c(c1=O)c1cc2OCOc2cc1c3=O)C InChI=1S/C19H13NO5/c1-20-4-3-9-5-14(23-2)19(22)16-10-6-12-13(25-8-24-12)7-11(10)18(21)17(20)15(9)16/h3-7H,8H2,1-2H3 335.08 5319999 BXGC0037773 n.a C25H30O13 RMSKZOXJAHOIER-KZOWKLRMSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)C=Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 538.17 BXGC0037774 Laurencial C15H21ClO2 ZFIOMRPWJXWTDM-UQOMUDLDSA-N O=CC1=C[C@]2([C@]3(C1(C)C)CC[C@]([C@H](O2)C3)(C)Cl)C InChI=1S/C15H21ClO2/c1-12(2)10(9-17)7-14(4)15(12)6-5-13(3,16)11(8-15)18-14/h7,9,11H,5-6,8H2,1-4H3/t11-,13+,14+,15-/m1/s1 268.12 11086786 BXGC0037775 n.a C45H38O16 VYURQCQMACPHRC-WYGLJKKWSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t 834.22 BXGC0037776 Interiotherin A C29H28O8 MBGKPRSARHEFAG-UHFFFAOYSA-N COc1c2OCOc2cc2c1c1c(CC(C(C2OC(=O)c2ccccc2)C)C)cc2c(c1OC)OCO2 InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3 504.18 177359 BXGC0037777 Taxumairol Z C33H42O13 GUQKKWHZKNIMHL-YWGIOFSDSA-N CC(=O)OC[C@]12[C@@H](O)C[C@@H]3[C@]([C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(C(=C(C)[C@H](C2)OC(=O)C)[C@H]([C@@H]1O)O)C(O)(C)C)(CO3)OC(=O)C InChI=1S/C33H42O13/c1-16-21(44-18(3)35)13-32(30(5,6)41)24(16)25(38)27(39)31(14-42-17(2)34)22(37)12-23-33(15-43-23,46-19(4)36)26(31)28(32)45-29(40)20-10-8-7-9-11-20/h7-11,21-23,25-28,37-39,41H,12-15H2,1-6H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33-/m0/s1 646.26 10886794 BXGC0037778 Diospyrin C21H24O13 XCZZWPJIGBONJX-LRJZKLSJSA-N OCC1O[C@@H](OC2C(Oc3c(C2O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)C(C([C@@H]1O)O)O InChI=1S/C21H24O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15-31H,5H2/t12?,15-,16?,17?,18?,19?,20?,21+/m1/s1 3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol 484.12 44257157 BXGC0037779 n.a C20H32O2 RXXOJGKRNHHLDL-KDQPAEPOSA-N O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@@H]2CC[C@H](C1)[C@](C3)(C)O)C InChI=1S/C20H32O2/c1-17(13-21)8-4-9-18(2)15(17)7-10-20-11-14(5-6-16(18)20)19(3,22)12-20/h13-16,22H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20+/m1/s1 304.24 BXGC0037780 aristolochic acid E C17H11NO8 ZRCMNWRTDNPVFL-UHFFFAOYSA-N COc1ccc2c(c1O)cc(c1c2c2OCOc2cc1C(=O)O)N(=O)=O InChI=1S/C17H11NO8/c1-24-11-3-2-7-8(15(11)19)4-10(18(22)23)13-9(17(20)21)5-12-16(14(7)13)26-6-25-12/h2-5,19H,6H2,1H3,(H,20,21) 8-hydroxy-9-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 357.05 147113 BXGC0037781 Bletilol C C27H26O7 CMIPGPXJTWZURY-UHFFFAOYSA-N COc1cc(O)cc2c1c1cc3c(cc1CC2)OCC(C3OC(=O)C)c1ccc(c(c1)OC)O InChI=1S/C27H26O7/c1-14(28)34-27-20-12-19-15(4-5-17-8-18(29)11-25(32-3)26(17)19)9-23(20)33-13-21(27)16-6-7-22(30)24(10-16)31-2/h6-12,21,27,29-30H,4-5,13H2,1-3H3 [3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-1-methoxy-6,9,10,11-tetrahydro-5H-naphtho[1,2-g]chromen-11-yl] acetate 462.17 102121478 BXGC0037782 Tetrahydrofuroguaiacin B C20H24O5 GMXMKSFJQLFOSO-SRRICDNISA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@@H]([C@@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19+,20- 4-[(2R,3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 344.16 13870572 CHEMBL1170325 BXGC0037783 Dehydroascorbic Acid C6H6O6 SBJKKFFYIZUCET-JLAZNSOCSA-N OC[C@@H]([C@H]1OC(=O)C(=O)C1=O)O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1 (5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione 174.02 440667 UU3 BXGC0037784 Jangomolide C26H28O8 ZYPFSBYGJYBBBK-CUDNKCDQSA-N O=C1C=C[C@@]23[C@@H](O1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C InChI=1S/C26H28O8/c1-22(2)15-11-16(27)24(4)14(25(15)9-6-17(28)31-21(25)34-22)5-8-23(3)18(13-7-10-30-12-13)32-20(29)19-26(23,24)33-19/h6-7,9-10,12,14-15,18-19,21H,5,8,11H2,1-4H3/t14-,15-,18-,19+,21-,23-,24-,25-,26+/m0/s1 468.18 91895448 BXGC0037785 n.a C26H32O14 OAVOMWNHUJNDFE-RHNDDLDFSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(C)c(c(c1O)C(=O)c1ccccc1)O InChI=1S/C26H32O14/c1-9-15(29)13(16(30)10-5-3-2-4-6-10)19(33)14(25-22(36)20(34)17(31)11(7-27)38-25)24(9)40-26-23(37)21(35)18(32)12(8-28)39-26/h2-6,11-12,17-18,20-23,25-29,31-37H,7-8H2,1H3/t11-,12-,17-,18-,20+,21+,22-,23-,25+,26+/m1/s1 [2,6-dihydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone 568.18 10393178 BXGC0037786 Stigmasteryl ferulate C39H56O4 NMWHNQAIHFWROQ-SJVJLPRJSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C=C\c1ccc(c(c1)OC)O)C InChI=1S/C39H56O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h9-13,17-18,23,25-26,28,30-34,40H,8,14-16,19-22,24H2,1-7H3/b12-9+,18-11-/t26-,28-,30+,31+,32-,33+,34+ [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 588.42 10769701 BXGC0037787 n.a C53H86O24 FIUQWNKPJQAQCN-QNQMWSFCSA-N OC[C@@H]1O[C@](O[C@H]2O[C@@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)([C@H]2CC[C@]3([C@H](C2)CC[C@H]2[C@H]3CC[C@H]3[C@@H]2C[C@H]2[C@@]3(C)[C@H](C)[C@@]3(O2)CC[C@H](CO3)C)C)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([ InChI=1S/C53H86O24/c1-21-10-13-52(69-19-21)22(2)51(5)29-9-8-28-26(27(29)15-34(51)76-52)7-6-24-14-25(11-12-50(24,28)4)53(77-49-44(67)41(64)37(60)33(72-49)20-68-23(3)57)46(74-48-43(66)40(63)36(59)31(17-55)71-48)45(38(61)32(18-56)75-53)73-47-42(65)39(62)35(5 1106.55 BXGC0037788 Syringetin C17H14O8 UZMAPBJVXOGOFT-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O)O InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one 346.07 5281953 50025603 CHEMBL489142 BXGC0037789 3-IAA glutamine C15H17N3O4 DVJIJAYHBZALOJ-UHFFFAOYSA-N OC(=N)CCC(C(=O)O)N=C(Cc1c[nH]c2c1cccc2)O InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22) 5-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]-5-oxopentanoic acid 303.12 25200879 BXGC0037790 oleanderol C30H48O3 MGVRARFPKYMFHG-ZFTKPFTMSA-N OC[C@@]12CC[C@@]3([C@@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](CC3)C(=C)C)CO InChI=1S/C30H48O3/c1-19(2)20-9-14-29(17-31)15-16-30(18-32)21(25(20)29)7-8-23-27(5)12-11-24(33)26(3,4)22(27)10-13-28(23,30)6/h7,20,22-25,31-33H,1,8-18H2,2-6H3/t20-,22-,23+,24-,25+,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a-bis(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 456.36 189260 BXGC0037791 n.a C20H32O2 CYPPFALFRDZTNG-IXMYUCAJSA-N C=C[C@](CC[C@]1(C)[C@H](C)[C@@H](O)C=C2C1=CCCC2(C)C)(O)C InChI=1S/C20H32O2/c1-7-19(5,22)11-12-20(6)14(2)17(21)13-16-15(20)9-8-10-18(16,3)4/h7,9,13-14,17,21-22H,1,8,10-12H2,2-6H3/t14-,17+,19-,20-/m1/s1 304.24 BXGC0037792 Hellicoside C29H36O17 IKASMYQBXBUEQS-AEAUTZEXSA-N OC[C@H]1O[C@@H](OC[C@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1 [(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 656.2 5281778 BXGC0037793 Cudraphenone B C23H26O4 SPKHVSDLQSVOCD-UHFFFAOYSA-N CC(=CCc1cc(c(cc1O)O)C(=O)c1cccc(c1CC=C(C)C)O)C InChI=1S/C23H26O4/c1-14(2)8-10-16-12-19(22(26)13-21(16)25)23(27)18-6-5-7-20(24)17(18)11-9-15(3)4/h5-9,12-13,24-26H,10-11H2,1-4H3 [2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]methanone 366.18 11793280 CHEMBL457950 BXGC0037794 Amphibine D C36H49N5O5 VNEXXKFUERBRNG-CZIZESTLSA-N CCC(C(C(=O)N1CCC2C1C(=NC(C(CC)C)C(=N/C=C/c1ccc(O2)cc1)O)O)N=C(C(N(C)C)Cc1ccccc1)O)C InChI=1S/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/b20-18+ 631.37 12306074 BXGC0037795 Cyclopamine C27H41NO2 QASFUMOKHFSJGL-LAFRSMQTSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol 411.31 442972 CY8 50232973 CHEMBL254129 BXGC0037796 6beta,8beta-Dihydroxyeremophilenolide C15H22O4 HOZOKRDCQVUMIA-BDUWQXIASA-N O=C1O[C@@]2(C(=C1C)[C@@H](O)[C@]1([C@@H](C2)CCC[C@@H]1C)C)O InChI=1S/C15H22O4/c1-8-5-4-6-10-7-15(18)11(9(2)13(17)19-15)12(16)14(8,10)3/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10+,12+,14+,15-/m0/s1 (4S,4aR,5S,8aR,9aS)-4,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one 266.15 181196 BXGC0037797 n.a C6H10O7 AEMOLEFTQBMNLQ-FOSXNRGSSA-N O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3-,4+,6-/m0/s1 (2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 194.04 90062900 BXGC0037798 n.a C21H20O14 FYQLKIUMCHVQQI-GTIQNSSISA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14+,16+,17-,21+/m1/s1 496.09 BXGC0037799 n.a C29H32O13 KMYUBNLNPRIIHP-TZFQDBJXSA-N O=C(C[C@](CC(=O)O)(O)C)OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2C)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H32O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-9,18,23-25,28,34-38H,10-12H2,1-3H3,(H,31,32)/t18-,23-,24+,25-,28+,29+/m1/s1 588.18 BXGC0037800 Cedrene C15H24 DYLPEFGBWGEFBB-UHFFFAOYSA-N C=C1CCC23CC1C(C)(C)C2CCC3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3 204.19 102432 BXGC0037801 7-O-Methyl morroniside C18H28O11 IZODPOCIKVLNIL-MNMYWMKCSA-N COC1O[C@H](C)[C@@H]2[C@H](C1)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8-,10-,11?,12-,13-,14+,15-,17+,18+/m1/s1 methyl (1R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 420.16 75411952 BXGC0037802 Antirrhinin C27H30O15.ClH ADZHXBNWNZIHIX-UHFFFAOYSA-N Oc1cc(O)c2c(c1)[o+]c(c(c2)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)[O-])O.Cl InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H 2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride 595.17 14034150 BXGC0037803 (25S)-25-Demethyl-23,25-cyclo-23,24-seco-26,26-dimethyl-3alpha,20-dihydroxy-11beta-acetoxy-5alpha-spirostane C30H48O6 PWBBAGNSAYMCGH-CAYRAOEMSA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](OC(=O)C)C[C@]2([C@H]1C[C@H]1[C@@H]2[C@@](C)(O)[C@]2(O1)C[C@@H](C(O2)(C)C)C)C)C InChI=1S/C30H48O6/c1-16-14-30(36-26(16,3)4)29(7,33)25-22(35-30)13-21-20-9-8-18-12-19(32)10-11-27(18,5)24(20)23(34-17(2)31)15-28(21,25)6/h16,18-25,32-33H,8-15H2,1-7H3/t16-,18-,19+,20-,21-,22-,23-,24+,25-,27-,28-,29+,30-/m0/s1 504.35 101494951 BXGC0037804 Antiquorin C20H28O3 UQKJSKXVMBIKGF-ZSWWFFRDSA-N C=C1C[C@@]23CCC4[C@](C3C[C@H]1C(C2=O)O)(C)CCC(=O)C4(C)C InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13?,14?,16?,19+,20-/m1/s1 316.2 368996 BXGC0037805 n.a C21H34O8 XVGMYRALTIXNHP-FWLLLMNZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]([C@H]3[C@@]2(C)C[C@H]2OC(=O)[C@@H]([C@H]2C3)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O8/c1-9-4-5-15(29-20-18(25)17(24)16(23)14(8-22)28-20)21(3)7-13-11(6-12(9)21)10(2)19(26)27-13/h9-18,20,22-25H,4-8H2,1-3H3/t9-,10+,11+,12-,13+,14+,15-,16+,17-,18+,20-,21+/m0/s1 414.23 BXGC0037806 n.a C26H30O12 NXHHGUBEWQXZGH-HEJWZKQHSA-N OC[C@@H]1O[C@](Oc2ccc(cc2O)/C=C/C(=O)c2ccccc2)([C@H]([C@@H]([C@@H]1O)O)O)[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C26H30O12/c27-11-19-21(32)22(33)24(35)26(38-19,25-23(34)20(31)17(30)12-36-25)37-18-9-7-13(10-16(18)29)6-8-15(28)14-4-2-1-3-5-14/h1-10,17,19-25,27,29-35H,11-12H2/b8-6+/t17-,19-,20-,21+,22+,23-,24-,25-,26+/m0/s1 534.17 BXGC0037807 (4R,4As,6As,6Br,8R,8As,12As,12Bs,14As,14Bs)-8-Hydroxy-4,4A,6B,8A,11,11,12B,14A-Octamethylicosahydropicen-3(4H)-One C30H50O2 GGDFIZOYFMCDQU-UQZBYOGLSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C)O)C InChI=1S/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26+,27-,28-,29-,30+/m0/s1 (4R,4aS,6aS,6aS,6bR,8R,8aS,12aS,14aS,14bS)-8-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 442.38 44576122 CHEMBL490572 BXGC0037808 Prioline C15H15NO2 OHUGIXFKJDHURL-UHFFFAOYSA-N CC(c1cc2ccc(c3c2c(c1O)N=C3O)C)C InChI=1S/C15H15NO2/c1-7(2)10-6-9-5-4-8(3)11-12(9)13(14(10)17)16-15(11)18/h4-7,17H,1-3H3,(H,16,18) 8-hydroxy-3-methyl-7-propan-2-yl-1H-benzo[cd]indol-2-one 241.11 10847692 BXGC0037809 (R)-2,2,6-Trimethylcyclohexanone C9H16O ZPVOLGVTNLDBFI-SSDOTTSWSA-N C[C@@H]1CCCC(C1=O)(C)C InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3/t7-/m1/s1 (6R)-2,2,6-trimethylcyclohexan-1-one 140.12 6999893 BXGC0037810 n.a C21H24O7 SHUANEAZYOQKSV-OSTKYOLVSA-N COC(=O)c1cc2oc1C[C@H](C(=C)C)[C@@H](O)C=C1[C@H]([C@H]([C@H]2C(=C)C)OC1=O)O InChI=1S/C21H24O7/c1-9(2)11-7-15-12(20(24)26-5)8-16(27-15)17(10(3)4)19-18(23)13(6-14(11)22)21(25)28-19/h6,8,11,14,17-19,22-23H,1,3,7H2,2,4-5H3/t11-,14+,17+,18-,19+/m1/s1 388.15 BXGC0037811 Leonubiastrin C23H28O7 ROWKODQLOIEBHL-XCWFNORRSA-N COC(=O)[C@@]1(C)C(=O)C=C[C@]2([C@H]1[C@H](OC(=O)C)[C@@H](O)c1c2c(O)cc(c1)C(C)C)C InChI=1S/C23H28O7/c1-11(2)13-9-14-17(15(25)10-13)22(4)8-7-16(26)23(5,21(28)29-6)20(22)19(18(14)27)30-12(3)24/h7-11,18-20,25,27H,1-6H3/t18-,19+,20+,22+,23-/m0/s1 methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate 416.18 15390948 BXGC0037812 n.a C22H28O9 HNFFTJOYSZQICG-UQVWTVIVSA-N O=C(O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2([C@@H]([C@H]3C1=C(COC(=O)C)C(=O)O3)O2)C)CC=C(O)C InChI=1S/C22H28O9/c1-11(23)5-6-16(25)28-14-9-22(4)15(30-22)7-8-21(3)19(31-21)18-17(14)13(20(26)29-18)10-27-12(2)24/h5,14-15,18-19,23H,6-10H2,1-4H3/t14-,15-,18-,19-,21+,22+/m1/s1 436.17 BXGC0037813 n.a C30H52O3 PYXFVCFISTUSOO-HHYRSGPWSA-N CC(=CCC[C@@]([C@@H]1CC[C@]2([C@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27+,28+,29+,30+/m1/s1 460.39 BXGC0037814 Sekikaic acid C22H26O8 CPHXGYQLOSNELY-UHFFFAOYSA-N CCCc1cc(OC)cc(c1C(=O)Oc1c(OC)cc(c(c1O)C(=O)O)CCC)O InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26) 2-hydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-4-methoxy-6-propylbenzoic acid 418.16 12315460 BXGC0037815 Picein C14H18O7 GOZCEKPKECLKNO-HPCHECBXSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2)C(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m0/s1 1-[4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 298.11 10447381 BXGC0037816 7-METHYLPENTADECANE C16H34 MOKGOCMIDWMCHO-UHFFFAOYSA-N CCCCCCCCC(CCCCCC)C InChI=1S/C16H34/c1-4-6-8-10-11-13-15-16(3)14-12-9-7-5-2/h16H,4-15H2,1-3H3 7-methylpentadecane 226.27 22545 BXGC0037817 Tetraacetyldaucosterol C43H68O10 JCNOHQSTTZAMOE-STUKLFKUSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C InChI=1S/C43H68O10/c1-11-30(24(2)3)13-12-25(4)34-16-17-35-33-15-14-31-22-32(18-20-42(31,9)36(33)19-21-43(34,35)10)52-41-40(51-29(8)47)39(50-28(7)46)38(49-27(6)45)37(53-41)23-48-26(5)44/h14,24-25,30,32-41H,11-13,15-23H2,1-10H3/t25-,30-,32+,33+,34-,35+,36+, [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate 744.48 12895763 BXGC0037818 gossypin C21H20O13 SJRXVLUZMMDCNG-KKPQBLLMSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(c2ccc(c(c2)O)O)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 480.09 5281621 153264 CHEMBL402915 BXGC0037819 4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexene C14H22 RGYNQGHUYKQXOJ-UKTHLTGXSA-N CC(=CC/C=C(/C1CCC=CC1)\C)C InChI=1S/C14H22/c1-12(2)8-7-9-13(3)14-10-5-4-6-11-14/h4-5,8-9,14H,6-7,10-11H2,1-3H3/b13-9+ 4-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexene 190.17 5316888 BXGC0037820 7,13-Dideaceyl-9,10-debenzoyltaxchinin C C29H38O10 ULZWCGMUIFQZOD-MOIWPZHHSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1(C2[C@H](OC(=O)c2ccccc2)[C@@]2(C[C@@H](C(=C2[C@H]([C@@H]1O)O)C)O)C(O)(C)C)C)O InChI=1S/C29H38O10/c1-14-17(31)12-28(26(3,4)36)20(14)21(33)23(34)27(5)18(32)11-19-29(13-37-19,39-15(2)30)22(27)24(28)38-25(35)16-9-7-6-8-10-16/h6-10,17-19,21-24,31-34,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22?,23-,24-,27+,28-,29-/m0/s1 546.25 5316665 BXGC0037821 n.a C20H32O3 CYGIFCNWAGBMNK-CTZQRVGRSA-N OC[C@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)C(=O)CCC1(C)C)O InChI=1S/C20H32O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h11,14-15,17,21,23H,5-10,12H2,1-4H3/t14-,15-,17-,19+,20+/m1/s1 (4aR,4bR,7S,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-2,3,4b,5,6,9,10,10a-octahydrophenanthren-4-one 320.24 11702511 BXGC0037822 3'-Isovaleryl-4'-Senecioylkhellactone C24H28O7 MYXNOIIPXWBFFR-GOTSBHOMSA-N CC(CC(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C InChI=1S/C24H28O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-11,14,22-23H,12H2,1-6H3/t22-,23-/m0/s1 [(9S,10S)-8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate 428.18 10477665 CHEMBL516258 BXGC0037823 n.a C31H50O6 BZCDBFSKNLHOIM-YZAIHXJHSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@@H]3[C@]([C@@]2(C[C@H]1O)C)(C)CC[C@H]1[C@]3(C)C[C@H]([C@@H]([C@]1(C)CO)O)O)(C)C InChI=1S/C31H50O6/c1-26(2)12-13-31(25(36)37-7)19(14-26)18-8-9-22-27(3)15-20(33)24(35)28(4,17-32)21(27)10-11-29(22,5)30(18,6)16-23(31)34/h8,19-24,32-35H,9-17H2,1-7H3/t19-,20+,21-,22-,23+,24-,27-,28+,29-,30+,31+/m0/s1 518.36 BXGC0037824 3',4'-Dimethoxycinnamylisovalerate C16H22O4 MXIDITQMRZZVLC-AATRIKPKSA-N COc1cc(/C=C/COC(=O)CC(C)C)ccc1OC InChI=1S/C16H22O4/c1-12(2)10-16(17)20-9-5-6-13-7-8-14(18-3)15(11-13)19-4/h5-8,11-12H,9-10H2,1-4H3/b6-5+ [(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] 3-methylbutanoate 278.15 6442914 BXGC0037825 asperulosidic acid C18H24O12 DGDWCRWJRNMRKX-OKEASSFKSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)C)C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10-,11+,12-,13-,14+,15-,17-,18+/m0/s1 (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 432.13 44423083 CHEMBL389958 BXGC0037826 3-deacetylkhivorin C30H40O9 PDKGFQJSCXMICA-XSFXNTJTSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)C[C@@H]([C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C)OC(=O)C InChI=1S/C30H40O9/c1-15(31)36-21-13-20(33)26(3,4)19-12-22(37-16(2)32)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,29)39-24/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19+,20-,21+,22-,23+,24-,27+,28-,29+,30-/m1/s1 544.27 46878892 CHEMBL1075818 BXGC0037827 betadex C42H70O35 WHGYBXFWUBPSRW-UHFFFAOYSA-N OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58 1134.37 320761 BXGC0037828 7,2'-Didesacetoxy austrospicatine C37H51NO8 CBAKLDDYQIIIJT-PMVZXTHHSA-N O=C(CC(c1ccccc1)N(C)C)O[C@H]1CC[C@@]2([C@@H](C1=C)CC1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C37H51NO8/c1-21-28-18-27-19-31(43-23(3)39)22(2)33(36(27,6)7)34(44-24(4)40)35(45-25(5)41)37(28,8)17-16-30(21)46-32(42)20-29(38(9)10)26-14-12-11-13-15-26/h11-15,27-31,34-35H,1,16-20H2,2-10H3/t27?,28-,29?,30+,31+,34-,35+,37-/m1/s1 637.36 5316669 BXGC0037829 Cimicifugic Acid A C21H20O11 LIJMMUDJSMCVDJ-ZHBFVYIWSA-N COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(c(c2)O)O)O)C(=O)O)ccc1O InChI=1S/C21H20O11/c1-31-16-9-11(2-6-14(16)23)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-3-5-13(22)15(24)8-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1 (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid 448.1 6449879 CHEMBL517537 BXGC0037830 n.a C15H24N2O2 XVPBINOPNYFXID-OOKGIHQLSA-N O=C1CCC[C@H]2N1C[C@H]1CCCN3(=O)[C@H]1[C@H]2CCC3 InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13-,15-,17-/m1/s1 264.18 124780976 BXGC0037831 annocatalin C35H64O7 VMVVAKUSEGPLKU-LRJCJXCVSA-N CCC[C@@H]([C@H](CCCCCCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-18-31(37)32(38)21-16-12-8-9-13-17-22-33(39)34-24-23-30(42-34)20-15-11-7-5-4-6-10-14-19-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31-,32-,33+,34+/m0/s1 (2S)-4-[(2R)-2-hydroxy-12-[(2S,5R)-5-[(1R,10S,11S)-1,10,11-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one 596.47 44566987 CHEMBL458263 BXGC0037832 taiwaniaquinone H C20H26O3 LEXZEULYIQDNCX-FQEVSTJZSA-N COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C1=C2)(C)C InChI=1S/C20H26O3/c1-11(2)14-16(21)12-10-13-19(3,4)8-7-9-20(13,5)15(12)17(22)18(14)23-6/h10-11H,7-9H2,1-6H3/t20-/m0/s1 (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-fluorene-1,4-dione 314.19 44597340 CHEMBL1077114 BXGC0037833 n.a C22H16O6 BILDVPLFDVMZBG-UHFFFAOYSA-N O=C1C(=CC(=O)c2c1ccc(c2O)c1cc(O)c2c(c1C)C(=O)CCC2=O)C InChI=1S/C22H16O6/c1-9-7-16(25)19-12(21(9)27)4-3-11(22(19)28)13-8-17(26)20-15(24)6-5-14(23)18(20)10(13)2/h3-4,7-8,26,28H,5-6H2,1-2H3 5-hydroxy-6-(4-hydroxy-1-methyl-5,8-dioxo-6,7-dihydronaphthalen-2-yl)-2-methylnaphthalene-1,4-dione 376.09 46888888 CHEMBL1097168 BXGC0037834 schizandrin A C24H32O6 JEJFTTRHGBKKEI-UHFFFAOYSA-N COc1c2c(CC(C)C(Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3 416.22 43595 CHEMBL479898 BXGC0037835 O-Demethylmurrayanine C13H9NO2 OYSFFQUIYNEZKX-UHFFFAOYSA-N O=Cc1cc(O)c2c(c1)c1ccccc1[nH]2 InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-13(10)12(16)6-8/h1-7,14,16H 1-hydroxy-9H-carbazole-3-carbaldehyde 211.06 611174 CHEMBL479681 BXGC0037836 Vasicine C11H12N2O YIICVSCAKJMMDJ-JTQLQIEISA-N O[C@H]1CCN2C1=Nc1ccccc1C2 InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1 (3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol 188.09 667496 50396012 CHEMBL2163791 BXGC0037837 Gingerglycolipid C C33H60O14 PJXRZWXBCYISPA-IQWVMRMJSA-N CCCCCCCC/C=C\CCCCCCCC(=O)O[C@]1(O)[C@@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)O[C@H](C1(O)O)OCCC InChI=1S/C33H60O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(35)47-33(42)29(39)24(46-31(32(33,40)41)43-20-4-2)22-44-30-28(38)27(37)26(36)23(21-34)45-30/h11-12,23-24,26-31,34,36-42H,3-10,13-22H2,1-2H3/b12-11-/t23-,24-,26+,27+,28+,29+,30+,31-,33-/m1/s [(2R,4R,5S,6R)-3,3,4,5-tetrahydroxy-2-propoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (Z)-octadec-9-enoate 680.4 6450013 BXGC0037838 (5-methylfuran-2-yl)methanol C6H8O2 VOZFDEJGHQWZHU-UHFFFAOYSA-N Cc1ccc(o1)CO InChI=1S/C6H8O2/c1-5-2-3-6(4-7)8-5/h2-3,7H,4H2,1H3 (5-methylfuran-2-yl)methanol 112.05 520911 BXGC0037839 3-(3-Methylbut-2-Enyl)-4-(3-Methylbut-2-Enyloxy)Quinolin-2-Ol C19H23NO2 YADLZLRNLRNTCM-UHFFFAOYSA-N CC(=CCOc1c(CC=C(C)C)c(O)nc2c1cccc2)C InChI=1S/C19H23NO2/c1-13(2)9-10-16-18(22-12-11-14(3)4)15-7-5-6-8-17(15)20-19(16)21/h5-9,11H,10,12H2,1-4H3,(H,20,21) 4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-1H-quinolin-2-one 297.17 4556 CHEMBL444821 BXGC0037840 Neocryptotanshinone C19H22O4 LGZFJHSOBYVDLA-SNVBAGLBSA-N OC[C@H](C1=C(O)c2c(C(=O)C1=O)c1CCCC(c1cc2)(C)C)C InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3/t10-/m1/s1 1-hydroxy-2-[(2S)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione 314.15 44425165 BXGC0037841 n.a C45H74O AFPLNGZPBSKHHQ-SBBVTFFHSA-N OC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)\C)\C)\C)/C InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27-,42-29 630.57 BXGC0037842 cis-cinnamate C9H8O2 WBYWAXJHAXSJNI-SREVYHEPSA-M [O-]C(=O)/C=C\c1ccccc1 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6- (Z)-3-phenylprop-2-enoate 147.04 6857483 BXGC0037843 HXGP C17H30O10 NVTNXPADRDASMP-BHELATFJSA-N CC/C=C\CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h3-4,9-23H,2,5-8H2,1H3/b4-3-/t9-,10+,11-,12+,13-,14+,15+,16-,17+/m0/s1 (2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 394.18 11560275 BXGC0037844 GARCINIELLIPTONE O C24H38O4 PUEQVSOMWQRMBH-YDIMBITNSA-N COC(=O)[C@]1(CC=C(C)C)C[C@@H](CC=C(C)C)C([C@H](C1=O)C(=O)C(C)C)(C)C InChI=1S/C24H38O4/c1-15(2)10-11-18-14-24(22(27)28-9,13-12-16(3)4)21(26)19(23(18,7)8)20(25)17(5)6/h10,12,17-19H,11,13-14H2,1-9H3/t18-,19+,24-/m1/s1 methyl (1R,3S,5R)-4,4-dimethyl-1,5-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)-2-oxocyclohexane-1-carboxylate 390.28 11246286 CHEMBL521127 BXGC0037845 n.a C51H84O13 HARVENSZOMOLKD-CSYJITNPSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H84O13/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(52)59-37-41(63-43(53)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-60-50-48(58)46(56)49(40(4)62-50)64-51-47(57)45(55)44(54)39(3)61-51/h7-10,13-16,19-22,39-41,44-51,54-58H,5-6,11-12 904.59 BXGC0037846 n.a C19H19NO5 CVCLYISJHIEWIH-AABGKKOBSA-O COc1cc2c(cc1O)CC[N+]1([C@H]2[C@@H](O)c2c1cc1c(c2)OCO1)C InChI=1S/C19H19NO5/c1-20-4-3-10-5-14(21)15(23-2)6-11(10)18(20)19(22)12-7-16-17(8-13(12)20)25-9-24-16/h5-8,18-19,22H,3-4,9H2,1-2H3/p+1/t18-,19+,20+/m1/s1 342.13 BXGC0037847 Myricetin-3-O-beta-D-(6''-O-galloyl)-glucopyranoside C28H24O17 FOMYLMGOSTVYEE-VQWYRINMSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21-,23+,24-,28+/m1/s1 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 632.1 5319986 BXGC0037848 lycoctonine C25H41NO7 YOTUXHIWBVZAJQ-LIACQBNMSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13C4[C@@]2(O)[C@H](OC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20-,21?,22+,23-,24+,25+/m1/s1 467.29 15558864 BXGC0037849 Bonducellpin D C22H28O7 WIKUZWCBCFNRHH-ZCQRYNMDSA-N CC(=O)O[C@H]1[C@@H]2OC(=O)[C@H]3[C@H]2[C@@H]([C@@]2([C@]1(O)C(C)(C)CC[C@@H]2O)C)Cc1c3cco1 InChI=1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1 404.18 10835061 CHEMBL3092653 BXGC0037850 [(6R)-6-[(8S,9R,13R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate C32H48O8 BCSNGCDMERUCFL-MLYUPUAXSA-N CC(=O)OC(CCC(=O)[C@@](C1C(O)CC2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2C1CC(=O)C(C2(C)C)O)C)C)(O)C)(C)C InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19,21-22,25-26,35,38-39H,11-16H2,1-9H3/t19?,21?,22-,25?,26?,29?,30+,31-,32-/m0/s1 [(6R)-6-[(8S,9R,13R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate 560.33 5316724 BXGC0037851 n.a C22H32O3 OELJEAVRDMYCHY-NCSHIYJNSA-N C/C(=C\CC[C@@]1(C)Oc2cc(C)cc(c2C[C@H]1O)O)/CCC=C(C)C InChI=1S/C22H32O3/c1-15(2)8-6-9-16(3)10-7-11-22(5)21(24)14-18-19(23)12-17(4)13-20(18)25-22/h8,10,12-13,21,23-24H,6-7,9,11,14H2,1-5H3/b16-10+/t21-,22-/m1/s1 344.24 BXGC0037852 6 beta-galactinol C12H22O11 VCWMRQDBPZKXKG-ZNVDUFQESA-N OC[C@H]1O[C@H](OC2[C@@H](O)[C@H](O)C([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m1/s1 (1S,2R,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol 342.12 11727586 BXGC0037853 Officinoside A C19H32O8 PIVPPCDKFVJHEG-JKBKDFLTSA-N OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C3=C[C@H](O[C@@]3(C2)C)[C@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-9(21)11-5-13-18(2,3)6-10(7-19(13,4)27-11)25-17-16(24)15(23)14(22)12(8-20)26-17/h5,9-12,14-17,20-24H,6-8H2,1-4H3/t9-,10+,11+,12-,14-,15+,16-,17-,19-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(2S,6S,7aR)-2-[(1R)-1-hydroxyethyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 388.21 11728813 BXGC0037854 Euchrenone A3 C30H34O6 HBUKGWAZEVMVBC-VWLOTQADSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1cc2C=CC(Oc2cc1O)(C)C)C InChI=1S/C30H34O6/c1-16(2)7-9-19-27(33)20(10-8-17(3)4)29-26(28(19)34)23(32)15-25(35-29)21-13-18-11-12-30(5,6)36-24(18)14-22(21)31/h7-8,11-14,25,31,33-34H,9-10,15H2,1-6H3/t25-/m0/s1 (2S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 490.24 45269666 CHEMBL559832 BXGC0037855 Peracetic Acid C2H4O3 KFSLWBXXFJQRDL-UHFFFAOYSA-N CC(=O)OO InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3 ethaneperoxoic acid 76.02 6585 F50 50266095 CHEMBL444965 BXGC0037856 Cleomine C6H11NOS GMDUYWRBDHXKMS-LURJTMIESA-N C[C@]1(CC)CN=C(O1)S InChI=1S/C6H11NOS/c1-3-6(2)4-7-5(9)8-6/h3-4H2,1-2H3,(H,7,9)/t6-/m0/s1 (5S)-5-ethyl-5-methyl-1,3-oxazolidine-2-thione 145.06 5315964 BXGC0037857 Caffeoyl feruloyl tartaric acid C23H20O12 WLUANEBAAWEMAJ-KBXRYBNXSA-N COc1cc(/C=C/C(=O)OC(C(C(=O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)C(=O)O)ccc1O InChI=1S/C23H20O12/c1-33-17-11-13(3-7-15(17)25)5-9-19(28)35-21(23(31)32)20(22(29)30)34-18(27)8-4-12-2-6-14(24)16(26)10-12/h2-11,20-21,24-26H,1H3,(H,29,30)(H,31,32)/b8-4+,9-5+ 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid 488.1 50915790 BXGC0037858 n.a C24H22O14 IFPLUAYRXPYXOS-YIXDBDBNSA-N C[C@H](C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O)OC(=O)[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H22O14/c1-8(35-24(34)21-19(30)18(29)20(31)23(33)38-21)22(32)36-10-5-13(27)17-14(28)7-15(37-16(17)6-10)9-2-3-11(25)12(26)4-9/h2-8,18-21,23,25-27,29-31,33H,1H3/t8-,18+,19+,20-,21+,23-/m1/s1 534.1 BXGC0037859 (+)-(R)-2-(4-Allyl-2,6-Dimethoxyphenoxy)-1-(3,4,5-Trimethoxyphenyl)Propan-1-One C23H28O7 JSSNQQJGEIXXRR-CQSZACIVSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H](C(=O)c1cc(OC)c(c(c1)OC)OC)C InChI=1S/C23H28O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14H,1,9H2,2-7H3/t14-/m1/s1 (2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one 416.18 76328342 CHEMBL3105536 BXGC0037860 Cowagarcinone B C20H20O6 VEQACXWBQPLDPZ-UHFFFAOYSA-N COc1cc2oc3cc(O)c(cc3c(=O)c2c(c1CC=C(C)C)O)OC InChI=1S/C20H20O6/c1-10(2)5-6-11-14(24-3)9-17-18(19(11)22)20(23)12-7-16(25-4)13(21)8-15(12)26-17/h5,7-9,21-22H,6H2,1-4H3 1,6-dihydroxy-3,7-dimethoxy-2-(3-methylbut-2-enyl)xanthen-9-one 356.13 5316764 BXGC0037861 linalool oxide acetate (pyranoid) C12H20O3 IRWLDXUJBJPFNV-JQWIXIFHSA-N C=C[C@@]1(C)CC[C@@H](C(O1)(C)C)OC(=O)C InChI=1S/C12H20O3/c1-6-12(5)8-7-10(14-9(2)13)11(3,4)15-12/h6,10H,1,7-8H2,2-5H3/t10-,12-/m0/s1 [(3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate 212.14 6427501 BXGC0037862 lauric acid C12H24O2 POULHZVOKOAJMA-MICDWDOJSA-N C([2H])CCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/i1D 12-deuteriododecanoic acid 200.18 11252659 BXGC0037863 Irehline C21H32N2 ALQAUMHHCJMVID-LQOGWUMHSA-N N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N=C2)C)C1)C InChI=1S/C21H32N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,12-13,15-19H,4-11,22H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1 312.26 76330309 CHEMBL2262637 BXGC0037864 R-Ginsenodie Rg3 C42H72O13 VOWJAFYNABYJKY-LXEHJHAYSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CCC2C3C[C@H](O)[C@]3([C@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-15-41(7,51)27-13-17-40(6)22-11-12-26-38(3,4)29(14-16-39(26,5)23(22)18-28(45)42(27,40)8)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27-,28+ (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(10R,12S,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxa 784.5 181573 BXGC0037865 n.a C16H17NO5 SXEDJFYAYSRCIC-SUJAAXHWSA-N O[C@@H]1[C@@H](O)[C@H](O)C2=CCN3[C@H]2[C@H]1c1cc2OCOc2cc1C3 InChI=1S/C16H17NO5/c18-14-8-1-2-17-5-7-3-10-11(22-6-21-10)4-9(7)12(13(8)17)15(19)16(14)20/h1,3-4,12-16,18-20H,2,5-6H2/t12-,13-,14-,15+,16+/m1/s1 303.11 BXGC0037866 n.a C36H60O9 VGJOYFZLAIERID-GKSJLKFOSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2C(=O)C[C@H]2[C@@]3(C)C[C@@H]([C@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20,22-31,37,39-43H,9,11-18H2,1-8H3/t20-,22-,23+,24+,25-,26-,27+,28-,29+,30+,31-,33+,34+,35+ 636.42 BXGC0037867 Taiwaniaquinol F C20H26O5 VIRHHCMHBQFERA-UYAOXDASSA-N COc1c(C(C)C)c(O)c2c(c1O)[C@@]1(C)CCC(=O)C([C@H]1C2=O)(C)C InChI=1S/C20H26O5/c1-9(2)11-14(22)12-13(16(24)17(11)25-6)20(5)8-7-10(21)19(3,4)18(20)15(12)23/h9,18,22,24H,7-8H2,1-6H3/t18-,20-/m1/s1 (4aS,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9a-dihydro-3H-fluorene-2,9-dione 346.18 46880979 CHEMBL1087414 BXGC0037868 3,3',4,4'-Tetrahydro-3alpha,3'beta,5,5',7-pentahydroxy-2beta,7'-epoxy-2alpha,2'beta-bis(3,4-dihydroxyphenyl)-4beta,8'-bi[2H-1-benzopyran] C30H24O12 NSEWTSAADLNHNH-VDUQXYFUSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@H]([C@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27-,29+,30-/m0/s1 576.13 44566944 BXGC0037869 3-hydroxyasparagine C4H8N2O4 VQTLPSCRBFYDNX-LWMBPPNESA-N OC(=O)[C@H]([C@@H](C(=N)O)O)N InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1 (2S,3S)-4-amino-2-azaniumyl-3-hydroxy-4-oxobutanoate 148.05 15991574 DB04527 AHB BXGC0037870 Verticillatol C15H26O2 CKGNGZNSTIOFOY-APIJFGDWSA-N CC([C@@H]1CC[C@@]2([C@](C1)(O)C(=C)CC[C@H]2O)C)C InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4)13(16)6-5-11(3)15(14,17)9-12/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13-,14+,15-/m1/s1 (1R,4aR,6R,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a-diol 238.19 636618 CHEMBL484426 BXGC0037871 3,5-dihydroxy-13,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0(2),.0(1)(1),(1)]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one C17H12O7 FBPDUHIOILHCFT-UHFFFAOYSA-N COc1cc2c(cc1OC)oc1c2c(=O)oc2c1c(O)cc(c2)O InChI=1S/C17H12O7/c1-21-11-5-8-10(6-12(11)22-2)23-16-14(8)17(20)24-13-4-7(18)3-9(19)15(13)16/h3-6,18-19H,1-2H3 1,3-dihydroxy-8,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one 328.06 11602329 BXGC0037872 (+)-Rutamarin C21H24O5 AWMHMGFGCLBSAY-SFHVURJKSA-N C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate 356.16 442148 LX8 CHEMBL3577084 BXGC0037873 Physcionanthrone B C16H14O4 DRQZSQDHMHEDQS-UHFFFAOYSA-N COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O InChI=1S/C16H14O4/c1-8-3-9-5-10-6-11(20-2)7-13(18)15(10)16(19)14(9)12(17)4-8/h3-4,6-7,17-18H,5H2,1-2H3 1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one 270.09 19132 BXGC0037874 (+)-Barringtogenol B C35H56O6 SJSCBAFROHXGCX-MAVWQDHUSA-N C/C=C(\C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)/C InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)35(19-36)22(17-30(28,3)4)21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(35)38/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-/t22-,23-,24+,25-,26+,27-,28-,32-,33+,34+,35-/m0/s1 [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate 572.41 21633166 CHEMBL450240 BXGC0037875 n.a C5H10S3 WGYYZGNXEPWBGI-CRCLSJGQSA-N C[C@H]1CSS[C@@H](S1)C InChI=1S/C5H10S3/c1-4-3-6-8-5(2)7-4/h4-5H,3H2,1-2H3/t4-,5+/m0/s1 165.99 BXGC0037876 chlorophyll b C55H71N4O6.Mg NSMUHPMZFPKNMZ-NHWRSDPDSA-O COC(=O)C1C(=O)C2=C(C)C3=CC4=C(CC)C(=CO)C(=[NH+]4)C=c4[n-]c(=CC5=[NH+]C(=C1C2=N3)C(CCC(=O)OC/C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C)C5C)c(C)c4C=C.[Mg+2] InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,1 909.54 24201364 BXGC0037877 tricaprin C33H62O6 LADGBHLMCUINGV-UHFFFAOYSA-N CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3 2,3-di(decanoyloxy)propyl decanoate 554.45 69310 BXGC0037878 Olean-12-ene-3,28-diol, 28-acetate, (3beta)- C32H52O3 MOMZFICIDJEWQF-NEIIXNPVSA-N CC(=O)OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C32H52O3/c1-21(33)35-20-32-17-15-27(2,3)19-23(32)22-9-10-25-29(6)13-12-26(34)28(4,5)24(29)11-14-31(25,8)30(22,7)16-18-32/h9,23-26,34H,10-20H2,1-8H3/t23-,24-,25+,26-,29-,30+,31+,32+/m0/s1 [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate 484.39 11799091 BXGC0037879 n.a C17H22O4 GWEOEXZUNIIACT-ZSRFRPKPSA-N CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@]1(C)[C@@H](C)CCC2 InChI=1S/C17H22O4/c1-9-8-20-15-13(9)16(21-11(3)18)17(4)10(2)6-5-7-12(17)14(15)19/h8,10,12,16H,5-7H2,1-4H3/t10-,12+,16+,17+/m0/s1 290.15 BXGC0037880 Euparin C13H12O3 OPUFDNZTKHPZHM-UHFFFAOYSA-N CC(=C)c1cc2c(o1)cc(c(c2)C(=O)C)O InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3 1-(6-hydroxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone 216.08 119039 CHEMBL503938 BXGC0037881 (acetoxy-benzoyloxy-tetramethyl-[?]yl) benzoate C31H36O7 CWAUWHSITVGXFR-CRBFZXEMSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C InChI=1S/C31H36O7/c1-19-16-17-24(35-20(2)32)30(5)25(36-27(33)21-12-8-6-9-13-21)18-23-26(31(19,30)38-29(23,3)4)37-28(34)22-14-10-7-11-15-22/h6-15,19,23-26H,16-18H2,1-5H3/t19-,23-,24+,25+,26-,30+,31-/m1/s1 520.25 15785657 CHEMBL495060 BXGC0037882 n.a C25H29N3O11S BVOBPJWSXSKGOO-MZNSCNEHSA-N CO/C(=C\c1ccc(cc1)O)/C(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@](C2=O)(OC)N=C(CCC[C@@H](C(=O)O)N)O InChI=1S/C25H29N3O11S/c1-37-17(10-13-6-8-15(29)9-7-13)22(35)39-11-14-12-40-24-25(38-2,23(36)28(24)19(14)21(33)34)27-18(30)5-3-4-16(26)20(31)32/h6-10,16,24,29H,3-5,11-12,26H2,1-2H3,(H,27,30)(H,31,32)(H,33,34)/b17-10-/t16-,24+,25-/m0/s1 579.15 BXGC0037883 Davana ether C15H22O2 ZFMNPTVNDZBEHA-VAWYXSNFSA-N C=CC1(C)CCC(O1)/C(=C/1\C=CC(O1)(C)C)/C InChI=1S/C15H22O2/c1-6-15(5)10-8-13(17-15)11(2)12-7-9-14(3,4)16-12/h6-7,9,13H,1,8,10H2,2-5H3/b12-11+ (5E)-5-[1-(5-ethenyl-5-methyloxolan-2-yl)ethylidene]-2,2-dimethylfuran 234.16 5370105 BXGC0037884 n.a C30H48O LIIFBMGUDSHTOU-HANRPTGSSA-N O=C1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27+,28-,29+,30+/m0/s1 (4aS,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 424.37 BXGC0037885 beta-Eudesmol C15H26O BOPIMTNSYWYZOC-UMVBOHGHSA-N C=C1CCC[C@]2([C@@H]1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,15-/m1/s1 2-[(2R,4aR,8aR)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol 222.2 12309818 BXGC0037886 Hederifolioside A C52H84O23 VYYYCZYSJTWPPW-OEUFOERPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@](C)(CC2)C(=O)O)CO3)O)C)C)[C@@H]([C@H]([C@@H]1 InChI=1S/C52H84O23/c1-46(2)26-7-11-49(5)27(8-12-52-28-15-47(3,45(65)66)13-14-51(28,21-69-52)29(56)16-50(49,52)6)48(26,4)10-9-30(46)73-43-39(75-42-38(64)35(61)32(58)23(17-53)70-42)34(60)25(20-68-43)72-44-40(36(62)33(59)24(18-54)71-44)74-41-37(63)31(57)22(5 1076.54 56951155 BXGC0037887 HETISINE C20H27NO3 PIWJSAMCEMZIDO-UHFFFAOYSA-N OC1CC2(C)CN3C4C5(C1)C2C3CC12C5C(O)C(C(C41)O)C(=C)C2 InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3 329.2 431673 BXGC0037888 beta-myrcene C10H16 VYBREYKSZAROCT-UHFFFAOYSA-N C=CC(=C)CCCC(=C)C InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5H,1-2,4,6-8H2,3H3 2-methyl-6-methylideneocta-1,7-diene 136.13 519324 BXGC0037889 Anolobine C17H15NO3 LTSPCGWFQLHECP-UHFFFAOYSA-N Oc1ccc2c(c1)CC1c3c2c2OCOc2cc3CCN1 InChI=1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2 281.11 3462224 BXGC0037890 oxyresveratrol 2-O-beta-D-glucopyranoside C20H22O9 UPUMEBJDZQEUFC-CUYWLFDKSA-N OC[C@H]1O[C@@H](Oc2cc(O)ccc2/C=C/c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-8-12(22)4-3-11(15)2-1-10-5-13(23)7-14(24)6-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 406.13 11058597 BXGC0037891 4'-O-Methylbavachalcone C22H24O4 GCEGUTHXMYHGKF-XYOKQWHBSA-N COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)OC InChI=1S/C22H24O4/c1-15(2)5-9-17-13-19(21(24)14-22(17)26-4)20(23)12-8-16-6-10-18(25-3)11-7-16/h5-8,10-14,24H,9H2,1-4H3/b12-8+ (E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one 352.17 42607530 BXGC0037892 Caffeic Acid Phenethyl Amide C17H17NO3 QOWABIXYAFJMQE-VQHVLOKHSA-N OC(=NCCc1ccccc1)/C=C/c1ccc(c(c1)O)O InChI=1S/C17H17NO3/c19-15-8-6-14(12-16(15)20)7-9-17(21)18-11-10-13-4-2-1-3-5-13/h1-9,12,19-20H,10-11H2,(H,18,21)/b9-7+ (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide 283.12 11391937 50429750 CHEMBL67498 BXGC0037893 crocin C44H64O24 SEBIKDIMAPSUBY-AUBKFWJSSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1 bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2Z,4E,6Z,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 976.38 24721245 BXGC0037894 Alvaradoin H C27H28O10 NVWRUTJMHZBGQX-VJXMHWMPSA-N CC(=CC(=O)O[C@H]1[C@@H](O)[C@H](OC(=O)C)O[C@H]([C@@H]1O)[C@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C InChI=1S/C27H28O10/c1-11(2)8-18(31)36-26-23(33)25(37-27(24(26)34)35-13(4)28)19-14-6-5-7-16(29)20(14)22(32)21-15(19)9-12(3)10-17(21)30/h5-10,19,23-27,29-30,33-34H,1-4H3/t19-,23-,24+,25-,26+,27+/m0/s1 [(2S,3R,4R,5S,6S)-2-acetyloxy-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5-dihydroxyoxan-4-yl] 3-methylbut-2-enoate 512.17 16736265 CHEMBL559908 BXGC0037895 Machaeric acid C30H46O4 YFBQOFTUFLWOHF-JIRMRKEISA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C(=O)C1)C(=O)O)C)C InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,27-,28+,29+,30+/m0/s1 (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 470.34 69967561 BXGC0037896 n.a C20H34O3 RJIUVLMJYKDXIC-VBEQINLCSA-N OC[C@H](C(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O)O InChI=1S/C20H34O3/c1-13-7-9-17-19(3,4)18(23)10-11-20(17,5)15(13)8-6-14(2)16(22)12-21/h15-18,21-23H,1-2,6-12H2,3-5H3/t15-,16-,17-,18-,20+/m1/s1 322.25 BXGC0037897 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-phenyl-methylene]cyclohexa-2,5-dien-1-one C34H24O4 UEOHXGKOYJTTQK-UHFFFAOYSA-N OCc1ccc(c(c1C#Cc1ccc(cc1)O)C(=C1C=CC(=O)C=C1)c1ccccc1)c1ccc(cc1)O InChI=1S/C34H24O4/c35-22-27-13-21-31(24-9-16-29(37)17-10-24)34(32(27)20-8-23-6-14-28(36)15-7-23)33(25-4-2-1-3-5-25)26-11-18-30(38)19-12-26/h1-7,9-19,21,35-37H,22H2 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one 496.17 46885721 CHEMBL1089445 BXGC0037898 n.a C30H18O12 ACEZXKGUNYXQAF-LOYHVIPDSA-N Oc1ccc(cc1)c1oc2c(c(=O)c1O)c(O)cc1c2[C@]2(Oc3cc(O)cc(c3C(=O)[C@]2(O1)O)O)c1ccc(cc1)O InChI=1S/C30H18O12/c31-14-5-1-12(2-6-14)26-25(37)24(36)22-18(35)11-20-23(27(22)40-26)29(13-3-7-15(32)8-4-13)30(39,42-20)28(38)21-17(34)9-16(33)10-19(21)41-29/h1-11,31-35,37,39H/t29-,30-/m1/s1 570.08 BXGC0037899 lunularic acid C15H14O4 GFSQDOUEUWXRSL-UHFFFAOYSA-N Oc1ccc(cc1)CCc1cccc(c1C(=O)O)O InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19) 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid 258.09 161413 CHEMBL240495 BXGC0037900 n.a C20H28O5 VHVVIDFLXPOQAK-LNHVGBMMSA-N C/C=C(/C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O)\C InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-11(3)19(23)24-15(16)9-13-7-8-14(21)12(4)20(13,17)5/h6,12-15,17,21H,7-9H2,1-5H3/b10-6+/t12-,13+,14-,15+,17+,20+/m0/s1 [(4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate 348.19 10043345 BXGC0037901 oxypaeoniflora C23H28O12 FCHVXNVDFYXLIL-XUKLQFQFSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)O)C3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19?,20+,21+,22-,23+/m1/s1 496.16 99650 BXGC0037902 (25S)-Inokosterone C27H44O7 JQNVCUBPURTQPQ-BMZRUTLMSA-N OC[C@H](CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6S)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 12358616 BXGC0037903 HN-saponin F C41H66O13 UCVNVSOIAFGLPL-UUWFFIQNSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-36(2)13-15-41(35(50)54-34-32(49)30(47)29(46)24(18-42)52-34)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(53-33-31(48)28(45)23(44)19-51-33)38(4,20-43)25(37)9-12-40(26,39)6/h7,22-34,42-49H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27-,28-,29+ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a- 766.45 14101171 BXGC0037904 [(E)-3-(4-Acetyloxyphenyl)Prop-2-Enyl] Acetate C13H14O4 JAFORXKRQBIDEE-ONEGZZNKSA-N CC(=O)OC/C=C/c1ccc(cc1)OC(=O)C InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3/b4-3+ [(E)-3-(4-acetyloxyphenyl)prop-2-enyl] acetate 234.09 11149005 CHEMBL444328 BXGC0037905 Aconitate Ion C6H6O6 GTZCVFVGUGFEME-HNQUOIGGSA-K [O-]C(=O)C/C(=C\C(=O)[O-])/C(=O)[O-] InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ (E)-prop-1-ene-1,2,3-tricarboxylate 170.99 5289496 TRA BXGC0037906 n.a C21H34O5 KXWFDYNNCDYRQV-FIJKLRHYSA-N O=CO[C@@H]1CC[C@H](C)CC(=O)C[C@](/C=C/[C@@]2(O[C@@]1(C)CC2)C(C)C)(C)O InChI=1S/C21H34O5/c1-15(2)21-10-8-19(4,24)13-17(23)12-16(3)6-7-18(25-14-22)20(5,26-21)9-11-21/h8,10,14-16,18,24H,6-7,9,11-13H2,1-5H3/b10-8+/t16-,18+,19+,20-,21-/m0/s1 366.24 BXGC0037907 Cholesta-4,6,8(14)-trien-3-one C27H40O ZNCJQVPLDMEMBW-NSSNTOQXSA-N CC(CCC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C InChI=1S/C27H40O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,23,25H,6-8,11-16H2,1-5H3/t19-,23-,25+,26+,27-/m1/s1 (9R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 380.31 10362400 BXGC0037908 Safflor Yellow A C27H30O16 AQMZAOSKHKZGNI-BRESOZKGSA-N OCC1OC2C(C(C1O)O)OC1=C2C(=C(C(=O)/C=C/c2ccc(cc2)O)C(=O)C1(O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O16/c28-7-12-17(33)20(36)23-22(40-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(38)27(39,25(15)42-23)43-26-21(37)19(35)16(32)13(8-29)41-26/h1-6,12-13,16-17,19-23,26,28-30,32-37,39H,7-8H2/b6-3+/t12?,13-,16-,17?,19+,20?,21-,22?,23?,26+,27?/m1 3,4,6,9-tetrahydroxy-2-(hydroxymethyl)-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-7-one 610.15 71463725 BXGC0037909 Lespeflorin C1 C20H22O5 CKTWDPLSBZYVGK-IBGZPJMESA-N CC(=CCc1cc(c(cc1O)O)C(=O)[C@H](Cc1ccc(cc1)O)O)C InChI=1S/C20H22O5/c1-12(2)3-6-14-10-16(18(23)11-17(14)22)20(25)19(24)9-13-4-7-15(21)8-5-13/h3-5,7-8,10-11,19,21-24H,6,9H2,1-2H3/t19-/m0/s1 342.15 25243249 CHEMBL554068 BXGC0037910 Gypenoside V C54H92O22 YQKCHRBAJSATCG-NVEQJGNBSA-N OC[C@H]1O[C@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)C3[C@@]2(C)CCC3[C@@](O[C@@H]2O[C@H](COC3O[C@H](C)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-48-44(68)40(64)37(61)29(73-48)22-69-46-42(66)38(62)34(58)24(3)70-46)25-12-17-53(8)33(25)26(57)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)74-49-45(41(65)36(60)28(21-56)72-49)75-47-43(67)39(63)35(59)27(20-5 (3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(8R,10R,12R,14R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15, 1092.61 24893925 BXGC0037911 Oxolane-2,5-Dione C4H4O3 RINCXYDBBGOEEQ-UHFFFAOYSA-N O=C1CCC(=O)O1 InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2 oxolane-2,5-dione 100.02 7922 CHEMBL1370164 BXGC0037912 Camangeloyl acid C35H50O7 WQBROYJPEROJLE-HEWWKXKUSA-N C/C=C(\C(=O)O[C@H]1C[C@H](C)[C@@H]([C@H]2[C@@]1(CC[C@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CCC(C1(C)C)(OC3)O)C)C(=O)O)C)/C InChI=1S/C35H50O7/c1-9-19(2)28(37)42-25-16-20(3)21(4)26-22-17-23(36)27-32(8,31(22,7)12-14-34(25,26)29(38)39)11-10-24-30(5,6)35(40)15-13-33(24,27)18-41-35/h9,17,20-21,24-27,40H,10-16,18H2,1-8H3,(H,38,39)/b19-9-/t20-,21-,24-,25-,26+,27-,31-,32+,33+,34-,35?/ 582.36 101219683 BXGC0037913 Elliotinoic acid C20H30O2 YGBZFOQXPOGACY-GEQVISEXSA-N C=C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8-/t16-,17+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 302.22 12303814 BXGC0037914 n.a C22H22O7 GYCKPTRFNFHGGO-UHFFFAOYSA-N COc1c(CC=C(C)C)c(OC)cc(c1c1coc2c(c1=O)c(O)cc(c2)O)O InChI=1S/C22H22O7/c1-11(2)5-6-13-17(27-3)9-16(25)19(22(13)28-4)14-10-29-18-8-12(23)7-15(24)20(18)21(14)26/h5,7-10,23-25H,6H2,1-4H3 398.14 BXGC0037915 isoborneol C10H18O DTGKSKDOIYIVQL-WEDXCCLWSA-N O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1 (1R,3S,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 6552009 CHEMBL486208 BXGC0037916 pterodontic acid C15H22O2 PHYJIMYAZBSQFJ-JVLSTEMRSA-N OC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C1)[C@@H](C)CCC2)C InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h9-10,12H,2,4-8H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1 2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid 234.16 91895390 BXGC0037917 cyclic gmp C10H12N5O7P ZOOGRGPOEVQQDX-UHFFFAOYSA-N OC1C2OP(=O)(O)OCC2OC1n1cnc2c1[nH]c(=N)nc2O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17) 2-amino-9-(2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-3H-purin-6-one 345.05 135402012 BXGC0037918 Dipiperitylmagnolol C38H50O2 QEYQILFFUHBUTP-HWOXFOCPSA-N C=CCc1cc(C2C=C(C)CC[C@H]2C(C)C)c(c(c1)c1cc(CC=C)cc(c1O)[C@@H]1C=C(C)CCC1C(C)C)O InChI=1S/C38H50O2/c1-9-11-27-19-33(31-17-25(7)13-15-29(31)23(3)4)37(39)35(21-27)36-22-28(12-10-2)20-34(38(36)40)32-18-26(8)14-16-30(32)24(5)6/h9-10,17-24,29-32,39-40H,1-2,11-16H2,3-8H3/t29-,30?,31?,32+/m0/s1 2-[2-hydroxy-3-[(1S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-prop-2-enylphenyl]-6-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol 538.38 5316936 BXGC0037919 1,6,10-dodecatriene C12H20 IASHBWQBTURGKJ-AISFQEEOSA-N C=CCCC/C=C/CC/C=C/C InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4,6,11-12H,1,5,7-10H2,2H3/b6-4+,12-11+ (6E,10E)-dodeca-1,6,10-triene 164.16 22508511 BXGC0037920 n.a C15H21BrO5 GEVKOOUPSKXLKX-RBESEYJISA-N BrC=C=C[C@H]1O[C@@H](C)[C@H]2O[C@@H]1/C=C\C[C@H]([C@@H](C[C@H]2O)O)O InChI=1S/C15H21BrO5/c1-9-15-12(19)8-11(18)10(17)4-2-5-14(21-15)13(20-9)6-3-7-16/h2,5-7,9-15,17-19H,4,8H2,1H3/b5-2-/t3-,9+,10-,11-,12-,13-,14-,15-/m1/s1 360.06 BXGC0037921 docosylferulate C32H54O4 USNYNNITUQSEEV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(c(c1)OC)O InChI=1S/C32H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(34)26-24-29-23-25-30(33)31(28-29)35-2/h23-26,28,33H,3-22,27H2,1-2H3 docosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 502.4 54370069 BXGC0037922 Isopulegyl acetate C12H20O2 HLHIVJRLODSUCI-UHFFFAOYSA-N CC1CCC(C(C1)OC(=O)C)C(=C)C InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3 (5-methyl-2-prop-1-en-2-ylcyclohexyl) acetate 196.15 494311 BXGC0037923 trans-5-Hydroxy-p-menth-1(6)-en-2-one C10H16O2 ZFUJCNJIGDBFEP-WCBMZHEXSA-N CC([C@@H]1CC(=O)C(=C[C@H]1O)C)C InChI=1S/C10H16O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4,6,8,10,12H,5H2,1-3H3/t8-,10+/m0/s1 (4S,5S)-4-hydroxy-2-methyl-5-propan-2-ylcyclohex-2-en-1-one 168.12 6429209 CHEMBL3950154 BXGC0037924 Vicenin -1 C26H28O14 OVMFOVNOXASTPA-MCIQUCDDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 564.15 13644663 BXGC0037925 Herbadysidolide C15H22O2 LWKYOCBKCDIMKI-SLEUVZQESA-N CC1=C[C@@H]2[C@H](CC1)C([C@@]1(C2)CCOC1=O)(C)C InChI=1S/C15H22O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,15+/m0/s1 (2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one 234.16 23425006 BXGC0037926 (1R)-1-Isopropenyl-4-methyl-3-cyclohexene-1beta-ol C10H16O OVKDFILSBMEKLT-JTQLQIEISA-N CC1=CC[C@@](CC1)(O)C(=C)C InChI=1S/C10H16O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,11H,1,5-7H2,2-3H3/t10-/m0/s1 (1R)-4-methyl-1-prop-1-en-2-ylcyclohex-3-en-1-ol 152.12 16059268 BXGC0037927 n.a C29H48O2 ZRKCGAGDWUJBNN-JLPNRFMESA-N O=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H]([C@H]2C)O)C)C InChI=1S/C29H48O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,24-25,31H,7-17H2,1-6H3/t19-,20+,21-,22+,24-,25+,26-,27+,28-,29+/m1/s1 428.37 BXGC0037928 n.a C22H24N2O5 BZCUJLGQIQXOMA-VUCVNMQBSA-N O=C[C@H]1C(=C(C(=O)O)C=O)[C@@H](CC)CN2[C@@H]1c1[nH]c3c(c1CC2)c(OC)ccc3 InChI=1S/C22H24N2O5/c1-3-12-9-24-8-7-13-19-16(5-4-6-17(19)29-2)23-20(13)21(24)14(10-25)18(12)15(11-26)22(27)28/h4-6,10-12,14,21,23H,3,7-9H2,1-2H3,(H,27,28)/t12-,14-,21-/m0/s1 396.17 BXGC0037929 Taxayuntin C C42H48O14 IUPNQIBOKXONOJ-QSXVJOPHSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)C(O)(C)C InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(54-37(47)27-15-11-9-12-16-27)35(53-25(4)45)40(8)30(52-24(3)44)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34-,3 776.3 12050678 BXGC0037930 Isodopharicin B C24H34O6 LEKVWCRIJLDOHV-SEWAPFNDSA-N CC(=O)O[C@H]1C[C@]2(O)C[C@]3([C@@H]1[C@]1(C)CC[C@H](C([C@H]1CC3)(C)C)OC(=O)C)C(=O)C2=C InChI=1S/C24H34O6/c1-13-20(27)23-10-7-17-21(4,5)18(30-15(3)26)8-9-22(17,6)19(23)16(29-14(2)25)11-24(13,28)12-23/h16-19,28H,1,7-12H2,2-6H3/t16-,17+,18+,19-,22+,23+,24-/m0/s1 418.24 15109169 BXGC0037931 n.a C20H24O7 TZDBAXPJMITDLK-UAOJZALGSA-N COc1cc(O)cc(c1)[C@@H]1OC[C@H]([C@@]1(O)CO)Cc1ccc(c(c1)OC)O InChI=1S/C20H24O7/c1-25-16-8-13(7-15(22)9-16)19-20(24,11-21)14(10-27-19)5-12-3-4-17(23)18(6-12)26-2/h3-4,6-9,14,19,21-24H,5,10-11H2,1-2H3/t14-,19+,20+/m1/s1 376.15 BXGC0037932 segetalin G C25H38N6O6 UGXIEHVKQAMBQN-QTWZMDIBSA-N NCCCC[C@@H]1N=C(O)[C@@H](N=C(O)CN=C([C@@H](N=C([C@@H](N=C1O)Cc1ccc(cc1)O)O)C)O)C(C)C InChI=1S/C25H38N6O6/c1-14(2)21-25(37)29-18(6-4-5-11-26)23(35)30-19(12-16-7-9-17(32)10-8-16)24(36)28-15(3)22(34)27-13-20(33)31-21/h7-10,14-15,18-19,21,32H,4-6,11-13,26H2,1-3H3,(H,27,34)(H,28,36)(H,29,37)(H,30,35)(H,31,33)/t15-,18-,19-,21-/m0/s1 (3S,6S,9S,12S)-9-(4-aminobutyl)-6-[(4-hydroxyphenyl)methyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone 518.29 10436647 CHEMBL387421 BXGC0037933 n.a C57H96O28 SUHZCFHVHYUSEP-KYGYAPALSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@@](O3)(O)CCC(CO[C@@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)CO[C@@H]2O[C@H] InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)2 1228.61 23304616 BXGC0037934 gamma-coniceine C8H15N PQSOVRNZJIENNW-UHFFFAOYSA-N CCCC1=NCCCC1 InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3 6-propyl-2,3,4,5-tetrahydropyridine 125.12 442632 BXGC0037935 2,11-Dihydroxy-3,10-dimethoxy-5,6,8,13aalpha-tetrahydro-13H-dibenzo[a,g]quinolizine-8-one C19H19NO5 VTOBHWOZXDRRAP-AWEZNQCLSA-N COc1cc2c(cc1O)C[C@@H]1N(C2=O)CCc2c1cc(O)c(c2)OC InChI=1S/C19H19NO5/c1-24-17-7-10-3-4-20-14(12(10)8-16(17)22)5-11-6-15(21)18(25-2)9-13(11)19(20)23/h6-9,14,21-22H,3-5H2,1-2H3/t14-/m0/s1 (13aS)-2,11-dihydroxy-3,10-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one 341.13 46879819 CHEMBL1080837 BXGC0037936 n.a C46H56O25 AOZDZLXWCYLEBF-HPTDCVPOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O[C@H]2C[C@H]3[C@@H]([C@H]2C)[C@@H](OC=C3C(=O)O)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H56O25/c1-18-26(66-31(51)11-5-19-2-7-21(8-3-19)65-44-39(58)36(55)33(52)27(14-47)68-44)13-22-23(42(61)62)16-64-43(32(18)22)71-46-41(60)38(57)35(54)29(70-46)17-63-30(50)10-6-20-4-9-25(24(49)12-20)67-45-40(59)37(56)34(53)28(15-48)69-45/h2-12,16,1 1008.31 BXGC0037937 (R)-thiomorpholine-3-carboxylic acid C5H9NO2S JOKIQGQOKXGHDV-BYPYZUCNSA-N OC(=O)[C@@H]1CSCCN1 InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 (3R)-thiomorpholin-4-ium-3-carboxylate 147.04 1152541 CHEMBL3245366 BXGC0037938 8,17-epoxylabd-12-ene-15,16-dial C20H30O3 ZAWCPGMKVKTLKI-NOFOYWHNSA-N O=CC/C(=C\C[C@H]1[C@]2(CC[C@@H]3[C@]1(C)CCCC3(C)C)OC2)/C=O InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+/t16-,17+,19-,20+/m0/s1 (2E)-2-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial 318.22 21668974 CHEMBL463904 BXGC0037939 Scopolin C16H20O9 WSHSQJSPOLYHLM-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cc3OC(=O)CCc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one 356.11 11953803 BXGC0037940 n.a C15H17NO VXBGAIGCXTVEGW-VMPITWQZSA-N CCC/C=C/c1cc(OC)c2c(n1)cccc2 InChI=1S/C15H17NO/c1-3-4-5-8-12-11-15(17-2)13-9-6-7-10-14(13)16-12/h5-11H,3-4H2,1-2H3/b8-5+ 227.13 BXGC0037941 n.a C20H29NO14S2 DMPSBIMDSBBEQA-DSYALYPUSA-M OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)[O-])Cc2ccc(cc2)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H29NO14S2/c1-8-13(23)15(25)17(27)19(32-8)33-10-4-2-9(3-5-10)6-12(21-35-37(29,30)31)36-20-18(28)16(26)14(24)11(7-22)34-20/h2-5,8,11,13-20,22-28H,6-7H2,1H3,(H,29,30,31)/p-1/t8-,11+,13-,14+,15+,16-,17+,18+,19-,20-/m0/s1 570.1 BXGC0037942 Woodfordin C C75H52O48 IVHVAYKUGPKWCF-YHDRLSMHSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]5O[C@H]([C@H](OC(=O)c6c(Oc(c4)c(c3O)O)c(O)c(c(c6)O)O)[C@H]([C@@H]5OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O) InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)117-59)12-35(50(94)54(41)98)114-58-23(10-33(85)48(92)56(58)100)73(109)122-64-62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75 1720.16 118856192 BXGC0037943 isovanillic acid C8H8O4 LBKFGYZQBSGRHY-UHFFFAOYSA-N COc1ccc(cc1O)C(=O)O InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11) 3-hydroxy-4-methoxybenzoic acid 168.04 12575 50405313 CHEMBL88700 BXGC0037944 nootkatone C15H22O WTOYNNBCKUYIKC-SLEUVZQESA-N O=C1C[C@H](C)[C@@]2(C(=C1)CC[C@@H](C2)C(=C)C)C InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1 (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 218.17 7567181 BXGC0037945 n.a C39H62O12 HDXIQHTUNGFJIC-QGNVFQJYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@@H](C)[C@@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20-,22-,23+,24-,25-,26- 722.42 57409016 CHEMBL2036075 BXGC0037946 Tenuifoliside C C35H44O19 PMGMZCFZCYRJAG-KQTMLTHJSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H44O19/c1-45-19-10-17(11-20(46-2)27(19)40)6-8-25(38)50-15-24-28(41)30(43)31(44)34(51-24)54-35(16-37)33(29(42)23(14-36)53-35)52-26(39)9-7-18-12-21(47-3)32(49-5)22(13-18)48-4/h6-13,23-24,28-31,33-34,36-37,40-44H,14-16H2,1-5H3/b8-6+,9-7+/t23-,24- [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 768.25 11968391 CHEMBL3581234 BXGC0037947 Wilfoside D C55H82O20 CEKZROJGGVHAFP-TWJRIPLJSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccc(cc3)O)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C55H82O20/c1-27-46(59)37(64-8)23-43(67-27)74-48-30(4)70-45(25-39(48)66-10)75-49-29(3)69-44(24-38(49)65-9)73-47-28(2)68-42(22-36(47)58)71-35-16-17-51(6)33(21-35)15-18-54(62)40(51)26-41(72-50(60)32-11-13-34(57)14-12-32)52(7)53(61,31(5)56)19-20-55(5 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methylox 1062.54 102165351 BXGC0037948 (2r)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate C20H40O4 SVUQHVRAGMNPLW-LJQANCHMSA-N CCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3/t19-/m1/s1 [(2R)-2,3-dihydroxypropyl] heptadecanoate 344.29 96367592 BXGC0037949 Fatsiaside A1 C35H56O7 HZLWUYJLOIAQFC-HRDZKRTASA-N O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C35H56O7/c1-30(2)14-16-35(29(39)40)17-15-33(6)20(21(35)18-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)42-28-27(38)26(37)22(36)19-41-28/h8,21-28,36-38H,9-19H2,1-7H3,(H,39,40)/t21-,22-,23-,24+,25-,26-,27+,28-,32-,33+,34+,35-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 588.4 13878127 CHEMBL444982 BXGC0037950 p-Menth-2-en-7-ol C10H18O JWRJGMUBDGIGRT-QVDQXJPCSA-N OCC1CC[C@@H](C=C1)C(C)C InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,8-11H,4,6-7H2,1-2H3/t9?,10-/m1/s1 [(4R)-4-propan-2-ylcyclohex-2-en-1-yl]methanol 154.14 5319366 BXGC0037951 n.a C37H48O8 YCOLTBGTEROMHU-SCVXIUEASA-N CCCCC/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C37H48O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-9,15,18,21-22H2,1-5H3/b11-10-/t24-,27+,28-,30-,32 620.33 71712507 CHEMBL2375486 BXGC0037952 Lucidumoside B C25H34O13 MPELAWXSOZTBPF-GUXFEKSLSA-N CCC1[C@@H](OC=C(C1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H34O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h4-5,8,11,13-14,18,20-22,24-28,30-32H,3,6-7,9-10H2,1-2H3/t13?,14?,18-,20-,21+,22-,24+,25+/m1/s1 methyl (2S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 542.2 11968709 BXGC0037953 Butanoic acid, C10H19O6P MKJASEJKPLYLRF-UHFFFAOYSA-N CCOC(=O)C(P(=O)(OCC)OCC)C(=O)C InChI=1S/C10H19O6P/c1-5-14-10(12)9(8(4)11)17(13,15-6-2)16-7-3/h9H,5-7H2,1-4H3 ethyl 2-diethoxyphosphoryl-3-oxobutanoate 266.09 3032451 BXGC0037954 Pimaric Acid C20H30O2 MHVJRKBZMUDEEV-APQLOABGSA-N C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1 (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 302.22 220338 CHEMBL1410398 BXGC0037955 nicotinic acid C6H5NO2 PVNIIMVLHYAWGP-ZQBYOMGUSA-N O[14C](=O)c1cccnc1 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i6+2 pyridine-3-carboxylic acid 123.03 644263 BXGC0037956 n.a C28H36O11 XNNDZBMILDKUOB-DPKALAFNSA-N CO[C@H]1c2c(OC)cc(c(c2O[C@@H]([C@H]1O)c1ccc(cc1)O)CC=C(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H36O11/c1-13(2)5-10-16-17(37-28-23(33)22(32)21(31)19(12-29)38-28)11-18(35-3)20-26(16)39-25(24(34)27(20)36-4)14-6-8-15(30)9-7-14/h5-9,11,19,21-25,27-34H,10,12H2,1-4H3/t19-,21-,22+,23-,24-,25-,27+,28-/m1/s1 548.23 BXGC0037957 n.a C19H22O7 UPUXGPPBEIXAGT-MUNWEPKTSA-N COc1cc(/C=C/C(=O)O[C@@H]2C[C@]([C@@H]3[C@H]2C=CO[C@H]3O)(C)O)ccc1O InChI=1S/C19H22O7/c1-19(23)10-15(12-7-8-25-18(22)17(12)19)26-16(21)6-4-11-3-5-13(20)14(9-11)24-2/h3-9,12,15,17-18,20,22-23H,10H2,1-2H3/b6-4+/t12-,15+,17+,18+,19-/m0/s1 362.14 BXGC0037958 cimiracemoside I C35H52O8 FZLZHFMMPIVMNA-GGKBUSOCSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)C[C@@]2(O1)OC[C@]1([C@@H]2O1)C)C InChI=1S/C35H52O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h8,18-21,23-28,36-38H,7,9-17H2,1-6H3/t18-,19-,20+,21+,23+,24+,25+,26-,27+,28+,30-,31+,32+ 600.37 21591917 BXGC0037959 kemamide S C18H37NO LYRFLYHAGKPMFH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=N)O InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20) octadecanamide 283.29 31292 CHEMBL88311 BXGC0037960 Gypenoside XXV C47H78O18 KHPWSKNLAFECBO-ZVMJPLDESA-N OC[C@H]1O[C@@H](OCC(C2CC[C@@]3(C2CCC2C3(C)CCC3C2(C=O)CCC(C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O18/c1-23(2)8-7-14-47(59,22-61-40-37(57)35(55)33(53)27(18-48)62-40)25-11-15-44(5)24(25)9-10-30-45(44,6)16-12-29-43(3,4)31(13-17-46(29,30)21-50)64-42-39(32(52)26(51)20-60-42)65-41-38(58)36(56)34(54)28(19-49)63-41/h8,21,24-42,48-49,51-59H,7,9 (14R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-2,3,5,6,7, 930.52 11968573 BXGC0037961 (8R,8'r,9's)-5-Methoxyclusin C23H28O8 ADGULOHTKSMBCP-PXAQALGRSA-N COc1cc(C[C@H]2[C@@H](O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(c1OC)OC InChI=1S/C23H28O8/c1-25-17-8-14(9-18(26-2)21(17)28-4)6-16-15(11-29-23(16)24)5-13-7-19(27-3)22-20(10-13)30-12-31-22/h7-10,15-16,23-24H,5-6,11-12H2,1-4H3/t15-,16+,23-/m0/s1 (2S,3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol 432.18 11259008 50259849 CHEMBL482233 BXGC0037962 Punicalagin C48H28O30 ZRKSVMFLACVUIU-UYMKNUMKSA-N OC1O[C@@H]2COC(=O)c3cc(c(c(c3O)O)O)c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O InChI=1S/C48H28O30/c49-11-2-7-16(29(57)26(11)54)17-8(3-12(50)27(55)30(17)58)45(68)78-41-40(77-44(7)67)37-14(73-48(41)71)5-72-42(65)10-1-6(24(52)34(62)25(10)53)15-22-20-21-23(47(70)76-38(20)35(63)32(15)60)19(33(61)36(64)39(21)75-46(22)69)18-9(43(66)74-37)4 1084.07 24978505 BXGC0037963 n.a C17H24O9 MMJKSUJYDHTZJV-UCWXLILXSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)[C@@H](CC)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O9/c1-3-7(2)13(21)12-9(20)4-8(19)5-10(12)25-17-16(24)15(23)14(22)11(6-18)26-17/h4-5,7,11,14-20,22-24H,3,6H2,1-2H3/t7-,11-,14-,15+,16-,17-/m1/s1 372.14 BXGC0037964 dihydrostreptomycin C21H41N7O12 ASXBYYWOLISCLQ-HZYVHMACSA-Q OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=[NH2+])N)O)NC(=[NH2+])[NH2+])O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+ [(2S,3S,4S,5R,6S)-2-[(2R,3R,4R,5S)-2-[(1R,2S,3R,4R,5S,6R)-2,4-bis(diaminomethylideneazaniumyl)-3,5,6-trihydroxycyclohexyl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-methylazanium 586.3 44123450 BXGC0037965 n.a C21H35NO2 RNCWKUCWPBNWOH-SQBLYHGDSA-N CC[C@H](C[C@H](C=CCC[C@H]([C@H](Cc1ccc(cc1)O)NC)O)C)C InChI=1S/C21H35NO2/c1-5-16(2)14-17(3)8-6-7-9-21(24)20(22-4)15-18-10-12-19(23)13-11-18/h6,8,10-13,16-17,20-24H,5,7,9,14-15H2,1-4H3/t16-,17+,20+,21-/m1/s1 333.27 BXGC0037966 n.a C19H20O4 ADYNTRRRWKUCKH-OLZOCXBDSA-N Oc1ccc(cc1)C(=O)[C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C InChI=1S/C19H20O4/c1-12(9-14-3-8-17-18(10-14)23-11-22-17)13(2)19(21)15-4-6-16(20)7-5-15/h3-8,10,12-13,20H,9,11H2,1-2H3/t12-,13+/m1/s1 (2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(4-hydroxyphenyl)-2,3-dimethylbutan-1-one 312.14 44450606 CHEMBL261195 BXGC0037967 Berchemol 4'-glucoside C26H34O12 ZEQWUXOJEZKMOA-MJBJHNMPSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2CO[C@@H]([C@@]2(O)CO)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O12/c1-34-18-9-14(4-5-16(18)29)24-26(33,12-28)15(11-36-24)7-13-3-6-17(19(8-13)35-2)37-25-23(32)22(31)21(30)20(10-27)38-25/h3-6,8-9,15,20-25,27-33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[[(3S,4S,5R)-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 538.21 10995118 CHEMBL522776 BXGC0037968 15-amido-3-demethoxy-2alpha,3alpha-methylenedioxyerythroculine C19H22N2O4 QCGHEAJFTHQMHI-SCTDSRPQSA-N COc1cc2CCN3[C@@]4(c2cc1C(=N)O)C[C@H]1OCO[C@H]1C=C4CC3 InChI=1S/C19H22N2O4/c1-23-15-6-11-2-4-21-5-3-12-7-16-17(25-10-24-16)9-19(12,21)14(11)8-13(15)18(20)22/h6-8,16-17H,2-5,9-10H2,1H3,(H2,20,22)/t16-,17+,19-/m0/s1 342.16 16091679 50241746 CHEMBL465625 BXGC0037969 n.a C37H42O10 NEIGQRKMHFDLTK-KFAKZMPHSA-N CCCC=CC=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@]4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1 InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8?,11-10?,18-15+/t23-,25-,27+ 646.28 BXGC0037970 Alpha-Alectoronic Acid C28H32O9 ZDIOCINAHISORH-UHFFFAOYSA-N CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CC(=O)CCCCC)c(c(c1)O)C(=O)O InChI=1S/C28H32O9/c1-3-5-7-9-17(29)11-16-12-19(31)14-22-24(16)28(35)37-23-15-21(32)25(27(33)34)20(26(23)36-22)13-18(30)10-8-6-4-2/h12,14-15,31-32H,3-11,13H2,1-2H3,(H,33,34) 3,9-dihydroxy-6-oxo-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid 512.2 15558610 CHEMBL426543 BXGC0037971 dehydroaromadendrene C15H24 DJAYTQZJAJXFDU-QKFQPQGLSA-N C[C@H]1CCC2C1[C@@H]1[C@@H](C1(C)C)CC=C2C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3/t10-,11?,12-,13?,14-/m0/s1 (1aS,7S,7bR)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene 204.19 91746711 BXGC0037972 n.a C26H38O5 KPPJUQSAINPHID-XMQSEMGDSA-N CO[C@H]1C[C@@]2(O[C@]31C(=CC[C@]([C@H]3C=COC(=O)C=C(C)C)(C)CCC=C(C)C)CO2)C InChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-25(6)16-22(28-7)26(20,31-25)21(24)11-14-29-23(27)15-19(3)4/h9-11,14-15,21-22H,8,12-13,16-17H2,1-7H3/t21-,22+,24+,25+,26-/m1/s1 430.27 BXGC0037973 Taxuspine J C37H46O11 FGTMAWRUPJWDFN-NRHDFMLESA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](C[C@]1(C2)C(O)(C)C)OC(=O)C)C InChI=1S/C37H46O11/c1-20-27-18-37(35(7,8)43)19-29(44-22(3)38)21(2)32(37)33(46-24(5)40)34(47-25(6)41)36(27,9)30(45-23(4)39)17-28(20)48-31(42)16-15-26-13-11-10-12-14-26/h10-16,27-30,33-34,43H,1,17-19H2,2-9H3/b16-15+/t27-,28+,29+,30+,33-,34+,36+,37+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate 666.3 5321751 CHEMBL403321 BXGC0037974 2-sec-Butylcyclopentanone C9H16O WVPBKXPDHMXIKD-UHFFFAOYSA-N CCC(C1CCCC1=O)C InChI=1S/C9H16O/c1-3-7(2)8-5-4-6-9(8)10/h7-8H,3-6H2,1-2H3 2-butan-2-ylcyclopentan-1-one 140.12 558511 BXGC0037975 hinesol C15H26O ICWHTQRTTHCUHW-NFAWXSAZSA-N C[C@@H]1CCC=C([C@]21CC[C@H](C2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m1/s1 2-[(3R,5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol 222.2 21675005 BXGC0037976 n.a C29H48O GHGKPLPBPGYSOO-ASERERRFSA-N CC[C@H](C(=C)C)CC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25+,26+,27-,28+,29+/m1/s1 412.37 BXGC0037977 n.a C15H10O12S2 CBWPMMFEOJLIPC-UHFFFAOYSA-L [O-]c1ccc(cc1)c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)O)[O-])OS(=O)(=O)O InChI=1S/C15H10O12S2/c16-8-3-1-7(2-4-8)14-15(27-29(22,23)24)13(18)12-10(17)5-9(6-11(12)25-14)26-28(19,20)21/h1-6,16-17H,(H,19,20,21)(H,22,23,24)/p-2 443.95 BXGC0037978 Jatamanvaltrate M C19H28O8 HXMXOBXOPPGJHP-XFUTXVRSSA-N CCOCC1=CO[C@H]([C@H]2[C@]1(O)C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C InChI=1S/C19H28O8/c1-5-23-8-13-9-24-17(27-15(21)6-11(2)3)16-18(13,22)7-14(26-12(4)20)19(16)10-25-19/h9,11,14,16-17,22H,5-8,10H2,1-4H3/t14-,16-,17-,18-,19+/m0/s1 [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4-(ethoxymethyl)-4a-hydroxyspiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate 384.18 42640644 CHEMBL563802 BXGC0037979 Ceramicine D C26H32O5 SWPKSGIYBUJJSC-KMDLMYSPSA-N O=C1OCC=C1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](O)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@]3(CO2)C InChI=1S/C26H32O5/c1-23-10-8-18(27)26(4)17-7-11-24(2)15(14-9-12-30-22(14)29)5-6-16(24)25(17,3)21(28)19(20(23)26)31-13-23/h6,8-10,15,17,19-21,28H,5,7,11-13H2,1-4H3/t15-,17-,19+,20-,21+,23-,24-,25-,26-/m0/s1 424.22 42609930 CHEMBL515521 BXGC0037980 Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha,20alpha)- (9CI) C21H26N2O3 BLGXFZZNTVWLAY-PZCBKPRESA-N COC(=O)[C@H]1C(O)CC[C@@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17+,18?,19+/m0/s1 methyl (1R,15R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 354.19 457817 BXGC0037981 houttuynamide A C15H15NO4 VGIFBSQQOUBLSS-UHFFFAOYSA-N Oc1ccc(cc1)CCN=C(c1ccc(c(c1)O)O)O InChI=1S/C15H15NO4/c17-12-4-1-10(2-5-12)7-8-16-15(20)11-3-6-13(18)14(19)9-11/h1-6,9,17-19H,7-8H2,(H,16,20) 3,4-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]benzamide 273.1 44521377 CHEMBL564134 BXGC0037982 Glychalcone A C22H22O5 QPRYWSHCBHNFJL-JXMROGBWSA-N COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C/c1ccc(cc1)OC)O InChI=1S/C22H22O5/c1-22(2)12-11-16-18(27-22)13-19(26-4)20(21(16)24)17(23)10-7-14-5-8-15(25-3)9-6-14/h5-13,24H,1-4H3/b10-7+ (E)-1-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-(4-methoxyphenyl)prop-2-en-1-one 366.15 15230651 BXGC0037983 Uttroside B C56H94O28 FJLUJBDSFBGOPL-YOKUEUOXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1 InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)7 1214.59 44566638 CHEMBL499185 BXGC0037984 n.a C24H26O12 RCCZIGHMHKKPBB-XQWURTRYSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O12/c1-31-15-4-10(5-16(32-2)23(15)33-3)22-17(8-12-13(27)6-11(26)7-14(12)34-22)35-24-21(30)20(29)19(28)18(9-25)36-24/h4-8,18-21,24-25,28-30H,9H2,1-3H3,(H-,26,27)/p+1/t18-,19-,20+,21-,24-/m1/s1 508.16 BXGC0037985 AKOS037515094 C28H36O13 WEKCEGQSIIQPAQ-QVYKXMJQSA-N OC[C@H]1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28+/m0/s1 580.22 124708078 BXGC0037986 Cartormin C27H29NO13 DDYOBOBXPBUGTA-OOQHCORPSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@]1(O)C(=O)C(=C(c2c1[nH]c(c2)[C@@H]1OC[C@H]([C@H]1O)O)O)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C27H29NO13/c29-8-16-20(35)21(36)22(37)26(41-16)27(39)24-12(7-13(28-24)23-19(34)15(32)9-40-23)18(33)17(25(27)38)14(31)6-3-10-1-4-11(30)5-2-10/h1-7,15-16,19-23,26,28-30,32-37,39H,8-9H2/b6-3+/t15-,16-,19-,20-,21+,22-,23+,26-,27+/m1/s1 (7R)-2-[(2S,3R,4R)-3,4-dihydroxyoxolan-2-yl]-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-6-one 575.16 101020171 BXGC0037987 n.a C21H24O5 JRYJEMVPVZEOPW-YRBHPXEJSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC InChI=1S/C21H24O5/c1-13-16-10-14(6-5-9-22)11-19(25-4)21(16)26-20(13)15-7-8-17(23-2)18(12-15)24-3/h5-8,10-13,20,22H,9H2,1-4H3/b6-5+/t13-,20-/m0/s1 (E)-3-[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol 356.16 14018336 BXGC0037988 coryneine C11H17NO2 VDTBORSEFUUDTP-UHFFFAOYSA-O Oc1ccc(cc1O)CC[N+](C)(C)C InChI=1S/C11H17NO2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H-,13,14)/p+1 2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium 196.13 165581 CHEMBL1179320 BXGC0037989 ABSCISIC ACID C15H20O4 JLIDBLDQVAYHNE-CZUPAXLBSA-N OC(=O)/C=C(\C=C(\[C@@]1(O)C(=CC(=O)C[C@]1(C)C([2H])([2H])[2H])C)/[2H])/C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1/i3D3,6D/t14-,15- (2Z,4E)-5-deuterio-5-[(1S,6S)-1-hydroxy-2,6-dimethyl-4-oxo-6-(trideuteriomethyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid 264.14 11973680 BXGC0037990 n.a C20H32O3 KUDNZZJFTVEEJP-ZWOHWCSTSA-N OC(=O)[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H](CC1)[C@](C3)(C)O)C InChI=1S/C20H32O3/c1-17-7-4-8-18(2,16(21)22)14(17)6-10-20-9-5-13(11-15(17)20)19(3,23)12-20/h13-15,23H,4-12H2,1-3H3,(H,21,22)/t13-,14-,15-,17+,18-,19+,20+/m0/s1 320.24 BXGC0037991 Artemisiatriene C10H16 BYLJEQIUXOYKOB-BQYQJAHWSA-N C=CC(/C=C/C(=C)C)(C)C InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+ (3E)-2,5,5-trimethylhepta-1,3,6-triene 136.13 5320377 BXGC0037992 n.a C16H30O2 HGKRVDDOQIUQDS-RRCSTGOVSA-N CO[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C16H30O2/c1-14(2,17)12-7-10-15(3)8-6-9-16(4,18-5)13(15)11-12/h12-13,17H,6-11H2,1-5H3/t12-,13-,15-,16-/m1/s1 2-[(2R,4aR,8R,8aR)-8-methoxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol 254.22 57404492 BXGC0037993 3-O-(2'E,4'Z-decadienoyl)ingenol C30H42O6 XMXZQPNIMGCMHC-PJZXZZCRSA-N CCCCC/C=C\C=C\C(=O)O[C@H]1C(=CC23[C@]1(O)[C@H](O)C(=C[C@@H](C3=O)[C@H]1C(C[C@H]2C)C1(C)C)CO)C InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,21-,22?,24+,25-,27+,29?,30+/m1/s1 498.3 102193486 BXGC0037994 cephaelin C28H38N2O4 DTGZHCFJNDAHEN-OZEXIGSWSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol 466.28 442195 CHEMBL255708 BXGC0037995 9-methoxy-4-oxo-alpha-lapachone C16H14O5 IDDSRTJBQWWHPZ-UHFFFAOYSA-N COc1cccc2c1C(=O)C1=C(C2=O)C(=O)CC(O1)(C)C InChI=1S/C16H14O5/c1-16(2)7-9(17)12-13(18)8-5-4-6-10(20-3)11(8)14(19)15(12)21-16/h4-6H,7H2,1-3H3 9-methoxy-2,2-dimethyl-3H-benzo[g]chromene-4,5,10-trione 286.08 10684597 CHEMBL476293 BXGC0037996 brevilin A C20H26O5 KUPPZVXLWANEJJ-UXPPPGSFSA-N C/C=C(\C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C)/C InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6-/t11-,12+,13+,14-,16-,17+,20+/m1/s1 [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate 346.18 12302076 CHEMBL2262842 BXGC0037997 2-Deacetoxydecinnamoyltaxinine J C28H40O9 WOKHREABHMWBBE-CNZAUHOSSA-N CC(=O)O[C@H]1C[C@H]2C[C@@H]3C(=C)[C@@H](O)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C28H40O9/c1-13-20-10-19-11-22(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(12-21(13)33)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1 520.27 11016770 CHEMBL76814 BXGC0037998 methoxymecambridine C23H27NO7 GDGPIMLRHZVRSD-UHFFFAOYSA-N COc1cc2CN3CCc4c(C3Cc2c(c1OC)CO)c(OC)c1c(c4OC)OCO1 InChI=1S/C23H27NO7/c1-26-17-7-12-9-24-6-5-13-18(16(24)8-14(12)15(10-25)19(17)27-2)21(29-4)23-22(20(13)28-3)30-11-31-23/h7,16,25H,5-6,8-11H2,1-4H3 429.18 3037001 BXGC0037999 alpha-Bisabolol oxide B C15H26O2 RKBAYVATPNYHLW-IPYPFGDCSA-N CC1=CC[C@H](CC1)[C@]1(C)CC[C@H](O1)C(O)(C)C InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1 2-[(2S,5S)-5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]oxolan-2-yl]propan-2-ol 238.19 91865027 BXGC0038000 6-prenylapigenin C20H18O5 VJDRSTHNWHVTNQ-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)C InChI=1S/C20H18O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9-10,21-22,24H,8H2,1-2H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one 338.12 10382485 BXGC0038001 17-Hydroxy-Heptadeca-7,9-Diene-11,13-Diyn-4-One C17H22O2 LNUGFLAFCOXHNN-ONNLMXTPSA-N CCCC(=O)CC/C=C/C=C/C#CC#CCCCO InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,18H,2,11-16H2,1H3/b6-4+,10-8+ (7E,9E)-17-hydroxyheptadeca-7,9-dien-11,13-diyn-4-one 258.16 44359771 50094271 CHEMBL342676 BXGC0038002 n.a C15H26O2 BWXJQHJHGMZLBT-OBORUHMCSA-N O[C@@H]1CC([C@H]2[C@]31CC[C@@H]([C@](C3)(C)CC2)O)(C)C InChI=1S/C15H26O2/c1-13(2)8-12(17)15-7-5-11(16)14(3,9-15)6-4-10(13)15/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12+,14+,15-/m0/s1 (3R,3aS,6S,7R,9aS)-1,1,7-trimethyl-3,4,5,6,8,9,9a,10-octahydro-2H-tricyclo[6.3.1.0^{1,5}]dodecane-3,6-diol 238.19 10609998 BXGC0038003 n.a C15H13NO4 HUIORUKWHAETHC-UHFFFAOYSA-N COc1c2COCc2cc2c1nc1occc1c2OC InChI=1S/C15H13NO4/c1-17-13-9-3-4-20-15(9)16-12-10(13)5-8-6-19-7-11(8)14(12)18-2/h3-5H,6-7H2,1-2H3 271.08 BXGC0038004 lithospermic acid B C36H30O16 SNKFFCBZYFGCQN-FSPAFBPESA-N O=C(O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C(O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/t27-,28+,31-,32?/m (2S)-2-[3-[(3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 71433917 BXGC0038005 n.a C19H28O3 HALIKOPRVTUASH-NSMMSGEGSA-N O=C1CC[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@H]([C@@H]1[C@@H](C2)O)CC(=O)C3)C InChI=1S/C19H28O3/c1-18-6-5-14-17(15(18)8-13(21)9-18)16(22)7-11-3-4-12(20)10-19(11,14)2/h11,14-17,22H,3-10H2,1-2H3/t11-,14+,15+,16-,17-,18-,19+/m1/s1 304.2 BXGC0038006 n.a C18H32O16 FYGDTMLNYKFZSV-JUYCKNFXSA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8-,9+,10+,11+,12-,13+,14-,15-,16-,17+,18+/m1/s1 504.17 BXGC0038007 Aristolactam Aiiia C16H11NO4 PFXGXKFPTAJYHV-UHFFFAOYSA-N COc1c(O)cc2c3c1c1cc(O)ccc1cc3N=C2O InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20) 281.07 10356352 50197834 CHEMBL388956 BXGC0038008 n.a C21H26O3 OIJGSCCWBLTLDK-GOSISDBHSA-N COc1c(O)c2C=C3C=C[C@H](C(C3=CCc2cc1C(C)C)(C)C)O InChI=1S/C21H26O3/c1-12(2)15-10-13-6-8-17-14(7-9-18(22)21(17,3)4)11-16(13)19(23)20(15)24-5/h7-12,18,22-23H,6H2,1-5H3/t18-/m1/s1 326.19 BXGC0038009 n.a C30H46O5 GUHNCDVCONDVGR-HPDCMKKXSA-N O=C1C[C@@]2([C@]([C@H]1[C@@]1(C)CC[C@H](O1)C(O)(C)C)(C)CC[C@@]13[C@H]2C[C@@H](O)[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C InChI=1S/C30H46O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17,19,21-23,31,34H,8-16H2,1-7H3/t17-,19+,21+,22+,23+,26-,27+,28-,29+,30-/m1/s1 486.33 BXGC0038010 DENDROSIDE A C15H26O3 XJCYHYLKHMEKAZ-CVEQBJKISA-N OC[C@]1(O)CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@H]3C)[C@]2(C)CO InChI=1S/C15H26O3/c1-9-3-4-10-12(9)13-11(14(13,2)7-16)5-6-15(10,18)8-17/h9-13,16-18H,3-8H2,1-2H3/t9-,10+,11-,12-,13-,14-,15-/m1/s1 (1R,1aR,4S,4aS,7R,7aS,7bS)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 254.19 11076000 BXGC0038011 Lethedioside A C29H34O15 OQEZCWWFGXYLQY-YUYUGGDUSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC InChI=1S/C29H34O15/c1-37-13-7-19-22(14(30)9-17(42-19)12-4-5-16(38-2)18(6-12)39-3)20(8-13)43-29-27(36)25(34)24(33)21(44-29)11-41-28-26(35)23(32)15(31)10-40-28/h4-9,15,21,23-29,31-36H,10-11H2,1-3H3/t15-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1 2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 622.19 10394124 CHEMBL442846 BXGC0038012 n.a C59H94O28 COOGWQXKVXAOIS-RDGDBFRBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)C[C@]3([C@@H]([C@@]2(CO)C(=O)OC)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2 InChI=1S/C59H94O28/c1-24-15-54(5)31-10-9-26-27-16-53(3,4)13-14-58(27,33(65)17-56(26,7)55(31,6)12-11-32(54)59(22-62,51(74)77-8)45(24)86-48-38(70)36(68)35(67)30(18-60)82-48)52(75)87-49-43(34(66)28(63)19-79-49)85-47-39(71)37(69)41(25(2)81-47)83-46-40(72)42(2 1250.59 BXGC0038013 n.a C30H46O4 RUJQEBHXYLCSKV-MIPRETTFSA-N O[C@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,23-,26-,27+,28-,29+,30+/m0/s1 470.34 BXGC0038014 n.a C32H32O8 DIJWWMHOMAEIJB-QHCPKHFHSA-N COc1cccc(c1)CCc1cc(OC)c(c2c1[C@@H](Cc1cccc(c1)OC)c1c(O2)c(OC)c(c(c1)O)O)O InChI=1S/C32H32O8/c1-36-21-9-5-7-18(13-21)11-12-20-16-26(38-3)29(35)31-27(20)23(15-19-8-6-10-22(14-19)37-2)24-17-25(33)28(34)32(39-4)30(24)40-31/h5-10,13-14,16-17,23,33-35H,11-12,15H2,1-4H3/t23-/m0/s1 544.21 BXGC0038015 4-METHOXYINDOLINE-2,3-DIONE C9H7NO3 LTERBHLYBWXCPT-UHFFFAOYSA-N COc1cccc2c1C(=O)C(=O)N2 InChI=1S/C9H7NO3/c1-13-6-4-2-3-5-7(6)8(11)9(12)10-5/h2-4H,1H3,(H,10,11,12) 4-methoxy-1H-indole-2,3-dione 177.04 11378819 BXGC0038016 Plastochromenol-8 C53H80O2 VLEOOTHUCLNEHY-HCCCIJMNSA-N C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/CC[C@]1(C)C=Cc2c(O1)c(C)c(c(c2)O)C)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35-36,38-39,54H,13-20,22,24,26,28,30,32,34,37H2,1-12 (2R)-2,7,8-trimethyl-2-[(3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaenyl]chromen-6-ol 748.62 23628792 BXGC0038017 ribalinine C15H17NO3 HUPKGVIVTBASQC-LBPRGKRZSA-N Cn1c2OC(C)(C)[C@H](Cc2c(=O)c2c1cccc2)O InChI=1S/C15H17NO3/c1-15(2)12(17)8-10-13(18)9-6-4-5-7-11(9)16(3)14(10)19-15/h4-7,12,17H,8H2,1-3H3/t12-/m0/s1 (3S)-3-hydroxy-2,2,10-trimethyl-3,4-dihydropyrano[2,3-b]quinolin-5-one 259.12 932818 BXGC0038018 n.a C28H44O3 OXLGJTRVVNGJRK-PZXJCZAXSA-N C[C@@H]1CC[C@@]2(OC1)C[C@@H]1[C@@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C InChI=1S/C28H44O3/c1-16-7-10-28(31-15-16)14-18-11-23-21-6-5-19-12-20(29)8-9-26(19,3)22(21)13-24(30)27(23,4)25(18)17(28)2/h16-23,25,29H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21-,22+,23-,25-,26+,27-,28-/m1/s1 428.33 BXGC0038019 n.a C27H40O5 OTVKODSLMTVIMI-NNILSVHASA-N OC[C@]1(C)CC[C@@]2(O1)O[C@@H]1[C@@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1C(=O)C2)(C)CC[C@H](C3)O)C InChI=1S/C27H40O5/c1-15-22-21(31-27(15)10-9-24(2,14-28)32-27)12-19-18-6-5-16-11-17(29)7-8-25(16,3)23(18)20(30)13-26(19,22)4/h5,15,17-19,21-23,28-29H,6-14H2,1-4H3/t15-,17+,18-,19-,21-,22+,23+,24-,25-,26-,27-/m0/s1 444.29 BXGC0038020 Licorice glycoside D2 C35H36O15 KDXWZGOCBQGWEB-WWTIIGJJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27+,29+,30-,31+,32-,33+,3 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 696.21 101938908 BXGC0038021 Pendulone C17H16O6 SHZOHJDZQPQBSW-JTQLQIEISA-N COC1=C(OC)C(=O)C=C(C1=O)[C@@H]1COc2c(C1)ccc(c2)O InChI=1S/C17H16O6/c1-21-16-13(19)7-12(15(20)17(16)22-2)10-5-9-3-4-11(18)6-14(9)23-8-10/h3-4,6-7,10,18H,5,8H2,1-2H3/t10-/m0/s1 5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione 316.09 10403457 BXGC0038022 Cistanoside C C30H38O15 SUNMCVVGOLDIKD-ABJDFZNASA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-18(33)20(12-16)40-2)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)19(34)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23+,24+,25+,26+,27+,28+,29+,30-/m0/s [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 638.22 11972314 BXGC0038023 Sarmentogenin C24H36O4 CTQXLIFPKAKNFP-SBWCPZHBSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)CC1)C)C InChI=1S/C24H36O4/c1-22-9-7-17(26)12-15(22)4-6-19-21(22)20(27)13-23(2)18(8-10-24(19,23)28)14-3-5-16(25)11-14/h11,15,17-21,26-28H,3-10,12-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,22+,23-,24+/m1/s1 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclopent-2-en-1-one 388.26 16048638 BXGC0038024 Kanugin C19H16O7 HZHNYQLMLQAKSH-UHFFFAOYSA-N COc1ccc2c(c1)oc(c(c2=O)OC)c1cc(OC)c2c(c1)OCO2 InChI=1S/C19H16O7/c1-21-11-4-5-12-13(8-11)26-17(19(23-3)16(12)20)10-6-14(22-2)18-15(7-10)24-9-25-18/h4-8H,9H2,1-3H3 3,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one 356.09 12305452 CHEMBL3581067 BXGC0038025 n.a C22H22O9 AMFDMNYHDVNAGL-XNIWDANSSA-N COc1cccc2c1C(=O)c1c(O)c(C)c(cc1C2=O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H22O9/c1-8-13(31-22-21(28)20(27)17(24)9(2)30-22)7-11-15(16(8)23)19(26)14-10(18(11)25)5-4-6-12(14)29-3/h4-7,9,17,20-24,27-28H,1-3H3/t9-,17-,20-,21+,22+/m0/s1 430.13 BXGC0038026 Taxuspine W C26H36O9 ZUIZFJGNEDXNJD-MKSBNKCPSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)C)/C=C/3\C[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)O)(C)[C@H](C[C@@H]3O)OC(=O)C InChI=1S/C26H36O9/c1-12-19(33-13(2)27)9-17-20(34-14(3)28)8-16-11-26(7,21(10-18(16)30)35-15(4)29)24(32)23(31)22(12)25(17,5)6/h8,17-21,23,30-31H,9-11H2,1-7H3/b16-8+/t17-,18-,19-,20-,21-,23+,26-/m0/s1 492.24 5321766 CHEMBL490154 BXGC0038027 alpha-Cadinyl Cannabigerolate C37H56O4 RIKKBBVWCNNHHE-HTKOZGHBSA-N CCCCCc1cc(O)c(c(c1C(=O)O[C@@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C)C(C)C)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C37H56O4/c1-9-10-11-15-28-23-33(38)30(18-16-26(6)14-12-13-24(2)3)35(39)34(28)36(40)41-37(8)21-20-29(25(4)5)31-22-27(7)17-19-32(31)37/h13,16,22-23,25,29,31-32,38-39H,9-12,14-15,17-21H2,1-8H3/b26-16+/t29-,31-,32+,37-/m0/s1 [(1S,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoate 564.42 24862530 CHEMBL451480 BXGC0038028 1,3,8-trihydroxy-6-propyl-9,10-anthraquinone C17H14O5 XJZIVQGVSOVEOC-UHFFFAOYSA-N CCCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O InChI=1S/C17H14O5/c1-2-3-8-4-10-14(12(19)5-8)17(22)15-11(16(10)21)6-9(18)7-13(15)20/h4-7,18-20H,2-3H2,1H3 1,3,8-trihydroxy-6-propylanthracene-9,10-dione 298.08 23265983 BXGC0038029 5-Epicanadensene C30H42O12 USDGRBIQBGVGOS-LBAPPZQKSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1O)OC(=O)C)\C)/OC(=O)C)OC(=O)C)C InChI=1S/C30H42O12/c1-14-24(38-16(3)32)11-22-26(40-18(5)34)10-21(13-31)23(37)12-25(39-17(4)33)15(2)28(41-19(6)35)29(42-20(7)36)27(14)30(22,8)9/h10,22-26,29,31,37H,11-13H2,1-9H3/b21-10+,28-15-/t22-,23-,24-,25-,26-,29+/m0/s1 [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,10-tetraacetyloxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate 594.27 6325136 BXGC0038030 cimiracemate A C19H18O7 BZBZUGSXRITWQR-QPJJXVBHSA-N COc1ccc(cc1O)/C=C/C(=O)OCC(=O)Cc1ccc(c(c1)O)O InChI=1S/C19H18O7/c1-25-18-6-3-12(9-17(18)23)4-7-19(24)26-11-14(20)8-13-2-5-15(21)16(22)10-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+ [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 358.11 5315874 CHEMBL1076184 BXGC0038031 Scorazanone C15H11NO5 ZEZKDWRCKOEPLN-UHFFFAOYSA-N COc1c(OC)nc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H11NO5/c1-20-14-13(19)9-10(16-15(14)21-2)12(18)8-6-4-3-5-7(8)11(9)17/h3-6H,1-2H3,(H,16,19) 2,3-dimethoxy-1H-benzo[g]quinoline-4,5,10-trione 285.06 101863159 BXGC0038032 7-Methoxyflavone C16H12O3 QKNDCRMJDZLFEG-UHFFFAOYSA-N COc1ccc2c(c1)oc(cc2=O)c1ccccc1 InChI=1S/C16H12O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3 7-methoxy-2-phenylchromen-4-one 252.08 466268 CHEMBL16782 BXGC0038033 n.a C42H72O12 NUWZVUKAGIYNSQ-VMEUUIEQSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C42H72O12/c1-21(2)11-10-15-42(9,54-37-35(50)33(48)31(46)25(53-37)20-51-36-34(49)32(47)30(45)22(3)52-36)23-12-17-41(8)29(23)24(43)19-27-39(6)16-14-28(44)38(4,5)26(39)13-18-40(27,41)7/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28-,2 768.5 BXGC0038034 1,3-Bis-(2-cyclopropyl,2-methylcyclopropyl)-but-2-en-1-one C18H26O ZUFMIVCEIDLVIU-FLIBITNWSA-N C/C(=C/C(=O)C1CC1(C)C1CC1)/C1CC1(C)C1CC1 InChI=1S/C18H26O/c1-11(14-9-17(14,2)12-4-5-12)8-16(19)15-10-18(15,3)13-6-7-13/h8,12-15H,4-7,9-10H2,1-3H3/b11-8- (Z)-1,3-bis(2-cyclopropyl-2-methylcyclopropyl)but-2-en-1-one 258.2 5362887 BXGC0038035 Abrus-saponin II C48H76O19 CRFOYURDKVNYOP-GCYWFABRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-39-34(57)30(53)28(51)23(19-49)62-39)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(32(55)29(52)24(20-50)63-41)66-40-35(58)31(54)33(56)36(65-40)38(59)60/h8,22-37,39-41,49-5 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5 956.5 102120182 BXGC0038036 n.a C20H24O5 DIADZLCOROOTGN-QWHCGFSZSA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1cc2OCOc2cc1O)C)C InChI=1S/C20H24O5/c1-12(6-14-4-5-16(21)18(8-14)23-3)13(2)7-15-9-19-20(10-17(15)22)25-11-24-19/h4-5,8-10,12-13,21-22H,6-7,11H2,1-3H3/t12-,13+/m0/s1 6-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol 344.16 76324773 CHEMBL3104942 BXGC0038037 subamolide A C20H36O4 YLCXJNOKPGBEPM-NBVPMNRZSA-N CCCCCCCCCCCCC/C=C/1\C(=O)O[C@@]([C@@H]1O)(C)OC InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3/b17-16-/t18-,20-/m1/s1 (3Z,4R,5R)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one 340.26 16104909 CHEMBL218924 BXGC0038038 2-Carboxybenzeneacetic Acid C9H8O4 ZHQLTKAVLJKSKR-UHFFFAOYSA-N OC(=O)Cc1ccccc1C(=O)O InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) 2-(carboxymethyl)benzoic acid 180.04 66643 33525 CHEMBL1229545 BXGC0038039 .alpha.-Thujenal C10H14O YZNIFKFTGCAOST-UHFFFAOYSA-N O=CC1=CCC2(C1C2)C(C)C InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3,6-7,9H,4-5H2,1-2H3 1-propan-2-ylbicyclo[3.1.0]hex-3-ene-4-carbaldehyde 150.1 530411 BXGC0038040 oroxylin A-7-O-glucuronide C22H20O11 QXIPXNZUEQYPLZ-QSUZLTIMSA-N COc1c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccccc1 InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 460.1 14655552 CHEMBL4171934 BXGC0038041 n.a C26H28O14 HZAYWLHOCAKXHF-ZHVPDQJESA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O InChI=1S/C26H28O14/c27-11-3-1-10(2-4-11)13-7-36-16-6-12(5-14(28)18(16)19(13)30)39-26-24(35)22(33)21(32)17(40-26)9-38-25-23(34)20(31)15(29)8-37-25/h1-7,15,17,20-29,31-35H,8-9H2/t15-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 564.15 BXGC0038042 Kupitengester 1 C34H39NO11 IZPGMPCNQJBLII-UHFFFAOYSA-N CC(=O)OC1C2C(OC(=O)c3ccccc3)C3(C(C1OC(=O)C)(COC(=O)c1cccnc1)C(CCC3C)OC(=O)C)OC2(C)C InChI=1S/C34H39NO11/c1-19-14-15-25(42-20(2)36)33(18-41-30(39)24-13-10-16-35-17-24)29(44-22(4)38)27(43-21(3)37)26-28(34(19,33)46-32(26,5)6)45-31(40)23-11-8-7-9-12-23/h7-13,16-17,19,25-29H,14-15,18H2,1-6H3 637.25 5318876 BXGC0038043 n.a C20H28O5 CWWAQDJSWWUCSB-ZKNNRJRCSA-N C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H]([C@H]1[C@@H]2O1)[C@@]12CCCC([C@H]2[C@@H]([C@@]3(O)OC1)O)(C)C InChI=1S/C20H28O5/c1-9-10-7-19(15(9)21)13(12-11(10)25-12)18-6-4-5-17(2,3)14(18)16(22)20(19,23)24-8-18/h10-16,21-23H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14-,15-,16+,18-,19+,20-/m1/s1 348.19 BXGC0038044 Quercetin 3-rhamnoside C21H20O11 OXGUCUVFOIWWQJ-TUPRLDOISA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21+/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 448.1 5320854 BXGC0038045 (20R,23R)-3beta-[[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(beta-D-xylopyranosyl)-alpha-L-arabinopyranosyl]oxy]-19-oxo-20,23-dihydroxydammara-24-ene-21-oic acid 21,23-lactone C46H72O17 YTXBZOXUBSFCCT-CICFPSELSA-N O=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(O)C[C@@H](OC1=O)C=C(C)C)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C46H72O17/c1-21(2)16-23-17-46(56,41(55)60-23)25-10-13-43(6)24(25)8-9-29-44(43,7)14-11-28-42(4,5)30(12-15-45(28,29)20-47)61-40-37(63-39-35(54)33(52)31(50)22(3)59-39)36(27(49)19-58-40)62-38-34(53)32(51)26(48)18-57-38/h16,20,22-40,48-54,56H,8-15,17- (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(3R,5R)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetram 896.48 102052090 BXGC0038046 Guan-fu base A C24H31NO6 OGNUSOJAYIHLNS-KVUZFOLQSA-N CC(=O)O[C@H]1C[C@@]2(C)CN3C4C5(C1)[C@@H]2C3CC12[C@H]5[C@H](O)C(C(C41O)OC(=O)C)C(=C)C2 InChI=1S/C24H31NO6/c1-10-5-22-8-14-17-21(4)6-13(30-11(2)26)7-23(17)18(22)16(28)15(10)19(31-12(3)27)24(22,29)20(23)25(14)9-21/h13-20,28-29H,1,5-9H2,2-4H3/t13-,14?,15?,16+,17+,18+,19?,20?,21-,22?,23?,24?/m0/s1 429.22 24838640 BXGC0038047 8-Epiinuvisolide C15H20O3 GTYUWNQOOLJZBM-FTQJZPFOSA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@H](C(=C)C2)CC[C@@]1(C)O InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13-,15-/m1/s1 (3aR,5aS,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one 248.14 13817985 CHEMBL1911141 BXGC0038048 n.a C30H48O3 AAICHGMHAWYFNY-CVWSFCSJSA-N OC(=O)[C@@H]1CC[C@@H]([C@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H48O3/c1-18-8-9-20(25(32)33)27(4)16-17-29(6)19(24(18)27)10-11-22-28(5)14-13-23(31)26(2,3)21(28)12-15-30(22,29)7/h10,18,20-24,31H,8-9,11-17H2,1-7H3,(H,32,33)/t18-,20-,21-,22+,23-,24+,27-,28+,29+,30+/m0/s1 456.36 BXGC0038049 Chionaeoside C C41H64O14 SQRXKPFOSPEQBL-PBQZSZMNSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)C(=O)O)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O14/c1-36(2)13-15-41(35(51)55-33-31(48)29(46)28(45)23(18-42)53-33)16-14-38(4)20(21(41)17-36)7-8-24-37(3)11-10-26(54-32-30(47)27(44)22(43)19-52-32)40(6,34(49)50)25(37)9-12-39(24,38)5/h7,21-33,42-48H,8-19H2,1-6H3,(H,49,50)/t21-,22-,23+,24+,25 (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carb 780.43 24179957 BXGC0038050 6-Methoxytricin C18H16O8 BVRHGBHZAQNORL-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O InChI=1S/C18H16O8/c1-23-13-4-8(5-14(24-2)16(13)21)11-6-9(19)15-12(26-11)7-10(20)18(25-3)17(15)22/h4-7,20-22H,1-3H3 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-methoxychromen-4-one 360.08 14034284 BXGC0038051 Calythropsin C16H14O5 IULVGTQOZKYHCS-QHHAFSJGSA-N COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H14O5/c1-21-11-4-5-12(15(19)9-11)13(17)6-2-10-3-7-14(18)16(20)8-10/h2-9,18-20H,1H3/b6-2+ (E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one 286.08 5353470 50042972 CHEMBL340244 BXGC0038052 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-XYQDLEMKSA-N O=C1O[C@@H]2[C@@]([C@H]1C)(O)[C@@]13C4([C@@H]2O)[C@H](OC3=O)C[C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7-,8+,9+,10-,11-,15?,17?,18?,19+,20+/m0/s1 424.14 45358010 BXGC0038053 n.a C13H14O5 DWWKELQVGKIHDR-IPRDCCECSA-N C/C=C\1/C(=O)O[C@@]23[C@H]1O[C@@H]1[C@H]3[C@H](C=C2)C[C@H](O1)O InChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/b7-2+/t6-,8+,9-,10+,12-,13+/m1/s1 250.08 BXGC0038054 9-Methoxy-10-hydroxy-4aalpha,6-dihydro-5alpha,10balpha-ethanophenanthridine-3(4H)-one C16H17NO3 JWLDGQVIEATVQI-CZUORRHYSA-N COc1ccc2c(c1O)[C@@]13CCN(C2)[C@@H]3CC(=O)C=C1 InChI=1S/C16H17NO3/c1-20-12-3-2-10-9-17-7-6-16(14(10)15(12)19)5-4-11(18)8-13(16)17/h2-5,13,19H,6-9H2,1H3/t13-,16-/m1/s1 271.12 11140214 BXGC0038055 n.a C60H98O28 OTEWWWZWGRSHHS-FRWGPXPRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H InChI=1S/C60H98O28/c1-55(2)14-16-60(54(78)88-51-45(77)41(73)36(68)28(21-63)81-51)17-15-58(6)24(25(60)18-55)8-9-32-57(5)12-11-33(56(3,4)31(57)10-13-59(32,58)7)84-53-48(46(38(70)30(23-65)83-53)85-49-43(75)39(71)34(66)26(19-61)79-49)87-52-47(42(74)37(69)29(2 1266.62 BXGC0038056 Dendroside F C21H34O9 JEPAHIDPGWPTQK-ZJJYOVSKSA-N OC[C@H]1O[C@@H](OC[C@H]2CC[C@H]3[C@]2(C)[C@@H](O)[C@H]2OC(=O)[C@@H]3[C@H]2C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O9/c1-8(2)12-13-10-5-4-9(21(10,3)18(26)17(12)30-19(13)27)7-28-20-16(25)15(24)14(23)11(6-22)29-20/h8-18,20,22-26H,4-7H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,16-,17+,18+,20-,21-/m1/s1 430.22 11732737 BXGC0038057 n.a C20H26O5 DTCAYZSGTFVMFV-IUPPOCIOSA-N C=C1[C@@H]2C=CC(=O)[C@]([C@H]1O)(C2)C[C@H]1OC(=O)[C@]2([C@@H]1[C@](C)(O)CCC2)C InChI=1S/C20H26O5/c1-11-12-5-6-14(21)20(9-12,16(11)22)10-13-15-18(2,17(23)25-13)7-4-8-19(15,3)24/h5-6,12-13,15-16,22,24H,1,4,7-10H2,2-3H3/t12-,13-,15-,16+,18-,19-,20+/m1/s1 346.18 BXGC0038058 n.a C15H18O5 BEESSGBQWOGPBY-BYDSVVRCSA-N O=C1O[C@@H](c2ccco2)[C@]2(C(=C(C)[C@H](CC2)O)[C@H]1O)C InChI=1S/C15H18O5/c1-8-9(16)5-6-15(2)11(8)12(17)14(18)20-13(15)10-4-3-7-19-10/h3-4,7,9,12-13,16-17H,5-6H2,1-2H3/t9-,12+,13-,15+/m0/s1 278.12 BXGC0038059 Cyclomethicone 7 C14H42O7Si7 GSANOGQCVHBHIF-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C InChI=1S/C14H42O7Si7/c1-22(2)15-23(3,4)17-25(7,8)19-27(11,12)21-28(13,14)20-26(9,10)18-24(5,6)16-22/h1-14H3 2,2,4,4,6,6,8,8,10,10,12,12,14,14-tetradecamethyl-1,3,5,7,9,11,13-heptaoxa-2,4,6,8,10,12,14-heptasilacyclotetradecane 518.13 7874 BXGC0038060 Quindoline C15H10N2 QOAKRWLMTKEDDL-UHFFFAOYSA-N c1ccc2c(c1)nc1c(c2)[nH]c2c1cccc2 InChI=1S/C15H10N2/c1-3-7-12-10(5-1)9-14-15(17-12)11-6-2-4-8-13(11)16-14/h1-9,16H 10H-indolo[3,2-b]quinoline 218.08 98912 CHEMBL224248 BXGC0038061 n.a C12H16O7 WPDQICRTTNYQEJ-RDDDGLTNSA-N OC[C@H]([C@H](C(=O)c1cc(OC)c(c(c1)OC)O)O)O InChI=1S/C12H16O7/c1-18-8-3-6(4-9(19-2)12(8)17)10(15)11(16)7(14)5-13/h3-4,7,11,13-14,16-17H,5H2,1-2H3/t7-,11-/m1/s1 272.09 BXGC0038062 Indicine N-oxide C15H25NO6 DNAWGBOKUFFVMB-ZOJNAIIQSA-N O[C@H]1CCN2(=O)C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12-,13?,15?,16?/m0/s1 [(7S)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 315.17 10018581 BXGC0038063 Domesticine C19H19NO4 ZMNSHBTYBQNBPV-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1O)c1cc2OCOc2cc1C3)C InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3 325.13 327412 BXGC0038064 senecionine N-oxide C18H25NO6 PLGBHVNNYDZWGZ-GPUZEBNTSA-N C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3(=O)[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 351.17 5380876 CHEMBL471683 BXGC0038065 1-methoxymethyl-beta-carboline C13H12N2O OELXEULZDKMFCS-UHFFFAOYSA-N COCc1nccc2c1[nH]c1c2cccc1 InChI=1S/C13H12N2O/c1-16-8-12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,8H2,1H3 1-(methoxymethyl)-9H-pyrido[3,4-b]indole 212.09 5382686 CHEMBL3400671 BXGC0038066 Rescinnamine C35H42N2O9 SZLZWPPUNLXJEA-QEGASFHISA-N COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+ methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 634.29 5280954 DB01180 CHEMBL1668 BXGC0038067 ergost-7,22-diene-3-ol C28H44O AHWOEMBXZXGDBQ-LLSCCSQYSA-N O=C1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-21,24-26H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,24+,25-,26-,27-,28+/m0/s1 (5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 396.34 101449383 BXGC0038068 Phellodendrine C20H23NO4 RBBVPNQTBKHOEQ-UJONTBEJSA-O COc1cc2C[N+]3(C)CCc4c([C@H]3Cc2cc1O)cc(c(c4)OC)O InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21?/m1/s1 (13aR)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol 342.17 9928008 BXGC0038069 Gypenoside LXIII C53H90O22 CKKOODSCBNQUMD-STERGLDMSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H90O22/c1-24(2)9-8-15-52(7,75-47-43(67)39(63)37(61)30(72-47)22-69-45-41(65)34(58)27(57)21-68-45)26-12-16-50(5)25(26)10-11-32-51(50,6)17-13-31-49(3,4)33(14-18-53(31,32)23-56)73-48-44(40(64)36(60)29(20-55)71-48)74-46-42(66)38(62)35(59)28(19-54)7 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7 1078.59 11968540 BXGC0038070 4-hydroxy-3-indolylmethylglucosinolate C16H20N2O10S2 CSMYCLLHRFFFLG-WVGMDVCISA-N OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2c[nH]c3c2c(O)ccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11-/t10-,13-,14+,15-,16+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate 464.06 9576741 BXGC0038071 gelsemoxonine C19H22N2O5 KCKQVEIIPULRFW-SAAOQMMJSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N[C@@]3([C@H]([C@H]2OC[C@H]13)O)C(=O)CC InChI=1S/C19H22N2O5/c1-3-14(22)19-11-9-26-16(15(19)23)18(8-12(11)20-19)10-6-4-5-7-13(10)21(25-2)17(18)24/h4-7,11-12,15-16,20,23H,3,8-9H2,1-2H3/t11-,12+,15+,16-,18+,19-/m1/s1 358.15 44583831 CHEMBL524079 BXGC0038072 n.a C27H30O17 FDRQPMVGJOQVTL-JUNDQURQSA-N OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 626.15 BXGC0038073 isoborneol C10H18O DTGKSKDOIYIVQL-SHTILUHOSA-N OC1C[C@@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10+/m1/s1 (1R,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 657014 CHEMBL296404 BXGC0038074 4-Epi-Malacitanolide C20H26O8 OZJAAHIGUMFSHY-SQFWDQPPSA-N OC[C@@H](C(=C)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@H]([C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)C=O)O InChI=1S/C20H26O8/c1-9(12(23)8-22)18(25)27-13-6-20(3)14(24)5-4-11(7-21)16(20)17-15(13)10(2)19(26)28-17/h7,11-17,22-24H,1-2,4-6,8H2,3H3/t11-,12-,13-,14+,15+,16+,17-,20-/m0/s1 [(3aR,4S,5aR,6R,9R,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate 394.16 44566534 CHEMBL517009 BXGC0038075 tephrosin C23H22O7 AQBZCCQCDWNNJQ-WMZHIEFXSA-N COc1cc2c(cc1OC)OC[C@H]1[C@@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23+/m0/s1 410.14 92296469 BXGC0038076 Broussoflavonol C C30H34O7 HHTKCKAMIUFCSO-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc(c1cc(O)c(c(c1CC=C(C)C)CC=C(C)C)O)c(c2=O)O)O)(C)C InChI=1S/C30H34O7/c1-8-30(6,7)24-21(32)14-20(31)23-26(35)27(36)28(37-29(23)24)19-13-22(33)25(34)18(12-10-16(4)5)17(19)11-9-15(2)3/h8-10,13-14,31-34,36H,1,11-12H2,2-7H3 2-[4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one 506.23 5481967 BXGC0038077 n.a C25H32O6 KSKFEKVAJYCWQU-UGSOOPFHSA-N COc1c(C[C@@H]2C=C(CC=C(C)C)C(=C([C@H]2C)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C InChI=1S/C25H32O6/c1-12(2)8-9-17-10-18(13(3)20(15(5)26)23(17)29)11-19-24(30)21(16(6)27)22(28)14(4)25(19)31-7/h8,10,13,18,28-30H,9,11H2,1-7H3/t13-,18-/m0/s1 428.22 BXGC0038078 n.a C30H50O3 USGWNZHHTABDDB-URAODCQDSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H50O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 458.38 BXGC0038079 2-(1H-Indole-3-ylmethylene)indoline-3-one C17H12N2O BCLNVIMWEDWVSK-SXGWCWSVSA-N O=C1/C(=C/c2c[nH]c3c2cccc3)/Nc2c1cccc2 InChI=1S/C17H12N2O/c20-17-13-6-2-4-8-15(13)19-16(17)9-11-10-18-14-7-3-1-5-12(11)14/h1-10,18-19H/b16-9- (2Z)-2-(1H-indol-3-ylmethylidene)-1H-indol-3-one 260.09 678856 CHEMBL2063179 BXGC0038080 (2R,2'R,2''R)-2alpha,2'alpha,2''alpha-Tris(3,4-dihydroxyphenyl)-4alpha,8':4'alpha,8''-terchroman-3beta,3'beta,3''alpha,5,5',5'',7,7',7''-nonol C45H38O18 MOJZMWJRUKIQGL-JVPVYUPXSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H, (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 866.21 21676343 BXGC0038081 6beta-hydroxystigmast-4,22-dien-3-one C29H46O2 FFKIQLXJMQUBQZ-NFVQQQKOSA-N CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1 (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 426.35 91034535 BXGC0038082 (3-Methylpentyl)cyclohexane C12H24 XYKJVHTUQQONLW-UHFFFAOYSA-N CCC(CCC1CCCCC1)C InChI=1S/C12H24/c1-3-11(2)9-10-12-7-5-4-6-8-12/h11-12H,3-10H2,1-2H3 3-methylpentylcyclohexane 168.19 557854 BXGC0038083 Daphnorin C25H22O12 WYIIRKFHBPIFQZ-FGBFUVBKSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)c(cc3cc2OC)Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H22O12/c1-32-16-6-12-7-18(33-13-4-2-11-3-5-20(27)34-14(11)8-13)24(31)35-15(12)9-17(16)36-25-23(30)22(29)21(28)19(10-26)37-25/h2-9,19,21-23,25-26,28-30H,10H2,1H3/t19-,21-,22+,23-,25-/m1/s1 6-methoxy-3-(2-oxochromen-7-yl)oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 514.11 185819 89206 CHEMBL1209491 BXGC0038084 n.a C21H22O11 XXYNRADJSINGEO-JRAOJMNRSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@](O)(CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-8-15-17(26)18(27)19(28)20(31-15)30-11-5-12(24)16-13(25)7-21(29,32-14(16)6-11)9-1-3-10(23)4-2-9/h1-6,15,17-20,22-24,26-29H,7-8H2/t15-,17-,18+,19-,20-,21+/m1/s1 450.12 BXGC0038085 Paniculatin C27H30O15 ISNRVVKKHPECQN-UIPWJEGLSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC(CO)[C@H](C([C@H]2O)O)O)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11?,12?,17-,18-,21+,22?,23?,24-,26+,27+/m1/s1 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 594.16 44257269 BXGC0038086 (2S)-6-(Gamma,Gamma-Dimethylallyl)-5-Hydroxy-3',4'-Dimethoxy-6'',6''-Dimethylpyran[2'',3'':7,8]Flavanone C27H30O6 FUBFEZXQVKEAMQ-NRFANRHFSA-N COc1cc(ccc1OC)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2O)CC=C(C)C)(C)C InChI=1S/C27H30O6/c1-15(2)7-9-17-24(29)23-19(28)14-21(16-8-10-20(30-5)22(13-16)31-6)32-26(23)18-11-12-27(3,4)33-25(17)18/h7-8,10-13,21,29H,9,14H2,1-6H3/t21-/m0/s1 (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one 450.2 44559036 50241687 CHEMBL455606 BXGC0038087 n.a C11H20O2 PUWRLDPHAKKTKR-NSHDSACASA-N CCCCCC[C@@H](OC(=O)C)C=C InChI=1S/C11H20O2/c1-4-6-7-8-9-11(5-2)13-10(3)12/h5,11H,2,4,6-9H2,1,3H3/t11-/m0/s1 [(3R)-non-1-en-3-yl] acetate 184.15 92281382 BXGC0038088 n.a C24H36N2 DRZFZXHDHUZWHI-MYAJQUOBSA-N CC(=N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N=C2)C)C1)C)C InChI=1S/C24H36N2/c1-15(2)26-18-9-11-23(4)17(13-18)5-6-19-21(23)10-12-24-14-25-16(3)20(24)7-8-22(19)24/h5,14,16,18-22H,6-13H2,1-4H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 352.29 BXGC0038089 n.a C16H15ClO5 QPHPWCUVCZXUEP-CYBMUJFWSA-N O=c1ccc2c(o1)cc1c(c2OC[C@H](C(Cl)(C)C)O)cco1 InChI=1S/C16H15ClO5/c1-16(2,17)13(18)8-21-15-9-3-4-14(19)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,18H,8H2,1-2H3/t13-/m1/s1 322.06 124304745 BXGC0038090 Narwedine C17H19NO3 QENVUHCAYXAROT-YOEHRIQHSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=CC(=O)C1 InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m0/s1 285.14 10356588 CHEMBL2146604 BXGC0038091 Hydrocinchonine C19H24N2O WFJNHVWTKZUUTR-PSWNHGHYSA-N CC[C@H]1CN2CCC1CC2[C@H](c1ccnc2c1cccc2)O InChI=1S/C19H24N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3/t13-,14?,18?,19-/m0/s1 (S)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol 296.19 70946330 BXGC0038092 n.a C31H26O7 LUUVNJTYZPMEDC-HUUCEWRRSA-N COc1cccc2c1c(O)c1c(c2c2ccc3c(c2O)C(=O)c2c(C3=O)cc(cc2O)C)C[C@H](O[C@@H]1C)C InChI=1S/C31H26O7/c1-13-10-20-25(21(32)11-13)31(36)27-18(28(20)33)9-8-17(29(27)34)24-16-6-5-7-22(37-4)26(16)30(35)23-15(3)38-14(2)12-19(23)24/h5-11,14-15,32,34-35H,12H2,1-4H3/t14-,15-/m1/s1 510.17 BXGC0038093 n.a C18H18N2O2 ZINUOPVDMQHHAW-UHFFFAOYSA-N O=C1C=CC(=c2n3CCCCn3c3c2c(O)cc(c3)C)C=C1 InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11,22H,2-3,8-9H2,1H3 4-(1-hydroxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-11-ylidene)cyclohexa-2,5-dien-1-one 294.14 BXGC0038094 15-hydroxysclerosporin C15H22O3 YHQBOWLIXXWZPY-MBNYWOFBSA-N OCC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O InChI=1S/C15H22O3/c1-9(2)11-5-6-13(15(17)18)12-4-3-10(8-16)7-14(11)12/h6-7,9,11-12,14,16H,3-5,8H2,1-2H3,(H,17,18)/t11-,12+,14-/m1/s1 (4R,4aS,8aR)-6-(hydroxymethyl)-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carboxylic acid 250.16 45380211 CHEMBL1087672 BXGC0038095 Balanophonin C20H20O6 GWCSSLSMGCFIFR-GWKPYITFSA-N O=C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal 356.13 21582569 CHEMBL1956166 BXGC0038096 n.a C27H40O4 ALTRINCJVPIQNK-HWOQDVLDSA-N O[C@@H]1C[C@@H](O)[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18-,19+,20+,21+,22-,23+,24-,25-,26-,27+/m0/s1 428.29 BXGC0038097 4-Methylene-5beta-hydroperoxyovatodiolide C20H24O6 VTUGHLCKKNSTAF-JUXQZVFASA-N OO[C@@H]1CCC2=C[C@H](OC2=O)C/C(=C/[C@H]2[C@H](CCC1=C)C(=C)C(=O)O2)/C InChI=1S/C20H24O6/c1-11-8-15-10-14(20(22)24-15)5-7-17(26-23)12(2)4-6-16-13(3)19(21)25-18(16)9-11/h9-10,15-18,23H,2-8H2,1H3/b11-9+/t15-,16-,17-,18+/m1/s1 360.16 24970924 CHEMBL471694 BXGC0038098 n.a C48H72O16 IGPQJJFEKKAFBQ-TZBAZUIVSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C48H72O16/c1-25-40(51)33(56-7)22-38(58-25)64-42-27(3)60-39(23-34(42)57-8)63-41-26(2)59-37(21-32(41)50)61-31-15-16-44(5)30(20-31)14-17-47(54)35(44)24-36(62-43(52)29-12-10-9-11-13-29)45(6)46(53,28(4)49)18-19-48(45,47)55/h9-14,25-28,31-42,49-51,53-5 [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4 904.48 101841582 BXGC0038099 7-O-Acetyltaxine A C37H49NO11 BAMOWEPNOWRITR-CHPRBJBJSA-N CC(=O)O[C@H]1C[C@H](OC(=O)[C@@H]([C@H](c2ccccc2)N(C)C)O)/C/2=C/[C@H](OC(=O)C)[C@H]3C(C(=C(C)[C@H](C3)OC(=O)C)[C@H](C(=O)[C@@]1(C)C2)O)(C)C InChI=1S/C37H49NO11/c1-19-26(46-20(2)39)16-25-28(47-21(3)40)15-24-18-37(7,34(44)32(42)30(19)36(25,5)6)29(48-22(4)41)17-27(24)49-35(45)33(43)31(38(8)9)23-13-11-10-12-14-23/h10-15,25-29,31-33,42-43H,16-18H2,1-9H3/b24-15+/t25-,26-,27-,28-,29-,31-,32+,33+,37- 683.33 5316125 BXGC0038100 Dihydrowithaferin A C28H40O6 YRXCLNDPESBJHL-CKNDUULBSA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)CC[C@@H]3O)O2)C InChI=1S/C28H40O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h15-16,18-21,23-24,29,31H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 472.28 15411208 CHEMBL1934585 BXGC0038101 Oxalicumone E C18H18O8S MFZYMIIJIRJVLM-KPZWWZAWSA-N COC(=O)[C@]([C@H]1Sc2c(C1)c(=O)c1c(o2)cc(cc1O)C)(CC(=O)OC)O InChI=1S/C18H18O8S/c1-8-4-10(19)14-11(5-8)26-16-9(15(14)21)6-12(27-16)18(23,17(22)25-3)7-13(20)24-2/h4-5,12,19,23H,6-7H2,1-3H3/t12-,18+/m0/s1 dimethyl (2S)-2-hydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]butanedioate 394.07 86294773 CHEMBL3263078 BXGC0038102 (1S)-1alpha-[6-O-(alpha-L-Rhamnopyranosyl)-beta-D-glucopyranosyloxy]-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester C23H34O14 ZMBIVWMXUPESGV-JXGQDRBRSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H34O14/c1-8-14(25)16(27)18(29)22(35-8)34-7-12-15(26)17(28)19(30)23(36-12)37-21-13-9(5-24)3-4-10(13)11(6-33-21)20(31)32-2/h3,6,8,10,12-19,21-30H,4-5,7H2,1-2H3/t8-,10+,12+,13+,14-,15+,16+,17-,18+,19+,21-,22+,23-/m0/s1 methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 534.19 24878902 CHEMBL463844 BXGC0038103 A802167 C52H88O22 VRZCOXDMMILAJA-UHFFFAOYSA-N OCC1OC(OC2CCC3(C(C2(C)C)CCC2C3CC(O)C3C2(C)CCC3C(OC2OC(COC3OC(C(C3O)O)CO)C(C(C2O)O)O)(CCC=C(C)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O InChI=1S/C52H88O22/c1-22(2)9-8-14-52(7,74-47-43(66)39(62)37(60)30(71-47)21-67-45-41(64)36(59)29(20-55)68-45)24-12-15-51(6)23-10-11-31-49(3,4)32(13-16-50(31,5)25(23)17-26(56)33(24)51)72-48-44(40(63)35(58)28(19-54)70-48)73-46-42(65)38(61)34(57)27(18-53)69-4 2-[2-[[17-[2-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy 1064.58 44181925 BXGC0038104 Ficaprenol 12 C60H98O BDMCAOBQLHJGBE-CTPVASEHSA-N OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C)/C InChI=1S/C60H98O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,47,61H,14-24,26,28,30,32,34,3 (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaen-1-ol 834.76 14380582 BXGC0038105 clinacoside C C12H21NO8S OOEFTZYRPVDNEQ-SNOHOBSZSA-N OC[C@H]1O[C@@H](OCCN=C(/C=C/S(=O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H21NO8S/c1-22(19)5-2-8(15)13-3-4-20-12-11(18)10(17)9(16)7(6-14)21-12/h2,5,7,9-12,14,16-18H,3-4,6H2,1H3,(H,13,15)/b5-2+/t7-,9-,10+,11-,12-,22?/m1/s1 (E)-3-methylsulfinyl-N-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]prop-2-enamide 339.1 10830923 BXGC0038106 4,5-dihydroxy-3-methoxycinnamaldehyde C10H10O4 IEHPLRVWOHZKCS-UHFFFAOYSA-N O=CC=Cc1cc(O)c(c(c1)OC)O InChI=1S/C10H10O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-6,12-13H,1H3 3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enal 194.06 443703 BXGC0038107 Isobutyrate C4H8O2 KQNPFQTWMSNSAP-UHFFFAOYSA-M CC(C(=O)[O-])C InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1 2-methylpropanoate 87.04 165337 50340058 BXGC0038108 Isosilybin C25H22O10 IIWKLAHNKXXKAJ-HKTJVKLFSA-N OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)O)OC)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-32-16-4-2-11(6-14(16)28)24-20(10-26)33-18-7-12(3-5-17(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(3-hydroxy-4-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 46186856 BXGC0038109 6-O-glucopyranosyl-1-O-octanoylglucopyranose C20H36O12 IKEWAMWVJFCTAE-UIBCBTHOSA-N CCCCCCCC(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H36O12/c1-2-3-4-5-6-7-12(22)32-20-18(28)16(26)14(24)11(31-20)9-29-19-17(27)15(25)13(23)10(8-21)30-19/h10-11,13-21,23-28H,2-9H2,1H3/t10-,11-,13-,14-,15+,16+,17-,18-,19-,20+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] octanoate 468.22 11798496 CHEMBL227548 BXGC0038110 (-)-calystegine B2 C7H13NO4 FXFBVZOJVHCEDO-REQIZBSHSA-N O[C@@H]1[C@@H]2CC[C@@](N2)([C@H]([C@H]1O)O)O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6-,7-/m0/s1 (1S,2R,3S,4S,5S)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol 175.08 23642747 CHEMBL513797 BXGC0038111 n.a C59H92O29S BIQPIXWLMLANIO-QYPNFJCSSA-M OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@H]2C3=CC[C@]34[C@@]2(C)CC(=O)[C@@H]4[C@](OC3=O)(C)CCCC(=C)C)C)[C@@H]([C@H]([C@@H]1O)O[ InChI=1S/C59H92O29S/c1-24(2)11-10-16-58(8)48-28(62)19-57(7)27-12-13-33-55(4,5)34(15-17-56(33,6)26(27)14-18-59(48,57)54(72)87-58)82-52-46(38(67)32(23-78-52)88-89(73,74)75)86-53-47(85-49-39(68)35(64)29(63)22-77-49)40(69)43(25(3)79-53)83-51-42(71)45(37(66)31 1295.54 BXGC0038112 (2S)-2alpha-(2-Hydroxy-4-methoxyphenyl)-7-hydroxy-8-prenyl-3,4-dihydro-2H-1-benzopyran C21H24O4 LCGZWKGCXCRMAL-FQEVSTJZSA-N COc1ccc(c(c1)O)[C@@H]1CCc2c(O1)c(CC=C(C)C)c(cc2)O InChI=1S/C21H24O4/c1-13(2)4-8-17-18(22)10-5-14-6-11-20(25-21(14)17)16-9-7-15(24-3)12-19(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3/t20-/m0/s1 (2S)-2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol 340.17 57393562 CHEMBL1951404 BXGC0038113 n.a C33H52O8 WXMARHKAXWRNDM-REQRAIAKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m 576.37 BXGC0038114 n.a C27H32O14 DVGAUVZPQOOYFU-NEPZAQASSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O14/c1-36-12-4-2-11(3-5-12)16-8-15(30)20-14(29)6-13(7-17(20)39-16)38-27-25(35)23(33)22(32)19(41-27)10-37-26-24(34)21(31)18(9-28)40-26/h2-7,16,18-19,21-29,31-35H,8-10H2,1H3/t16-,18-,19+,21-,22+,23-,24+,25+,26+,27+/m0/s1 580.18 BXGC0038115 (R)-3-Methylpentacosane C26H54 VNSJCJLDAGMPAO-AREMUKBSSA-N CCCCCCCCCCCCCCCCCCCCCC[C@@H](CC)C InChI=1S/C26H54/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(3)5-2/h26H,4-25H2,1-3H3/t26-/m1/s1 (3R)-3-methylpentacosane 366.42 12052908 BXGC0038116 taibairubescensin B C24H34O7 QIVPXCIOMAEZGZ-CWXKMRCUSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)C[C@H](O)[C@@H](C([C@H]1[C@H](C3)O)(C)C)OC(=O)C)C(=O)C2=C InChI=1S/C24H34O7/c1-11-14-7-17(30-12(2)25)19-23(6)9-16(28)21(31-13(3)26)22(4,5)18(23)15(27)10-24(19,8-14)20(11)29/h14-19,21,27-28H,1,7-10H2,2-6H3/t14-,15+,16+,17+,18-,19+,21+,23-,24+/m1/s1 434.23 102237436 BXGC0038117 Stevanil C26H45NO3 SBFFPOWNFONUBK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=NCc1ccc(c(c1)OC)O)O InChI=1S/C26H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h19-21,28H,3-18,22H2,1-2H3,(H,27,29) N-[(4-hydroxy-3-methoxyphenyl)methyl]octadecanamide 419.34 3024455 50231217 CHEMBL78533 BXGC0038118 n.a C20H26O7 WNCXXTYZZHJBOB-FQCJEYDISA-N O[C@@H]1C[C@]2(O)C[C@]3([C@@H]1[C@]14CO[C@H]5[C@@H]4[C@](CC[C@@H]1OC3=O)(C)CO5)[C@@H](C2=C)O InChI=1S/C20H26O7/c1-9-14(22)19-6-18(9,24)5-10(21)12(19)20-8-26-15-13(20)17(2,7-25-15)4-3-11(20)27-16(19)23/h10-15,21-22,24H,1,3-8H2,2H3/t10-,11+,12-,13-,14-,15+,17+,18+,19+,20+/m1/s1 378.17 72947649 CHEMBL3093770 BXGC0038119 n.a C22H34O2 GUUFVAMXMNAGDI-DUYZSDFPSA-N C=C[C@@]1(C)CC=C2[C@H](C1)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)OC(=O)C InChI=1S/C22H34O2/c1-7-21(5)12-10-17-16(14-21)8-9-18-20(3,4)19(24-15(2)23)11-13-22(17,18)6/h7,10,16,18-19H,1,8-9,11-14H2,2-6H3/t16-,18+,19+,21-,22-/m0/s1 330.26 BXGC0038120 Licoricesaponin E2 C42H60O16 ACCYCJOHUMRMMV-NHJGESHHSA-N O=C1C=C2[C@@H]3C[C@]4(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C)OC4=O InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,( 820.39 86278258 CHEMBL3314502 BXGC0038121 7Alpha-Hydroxy-7H-Mitragynine C23H30N2O5 RYENLSMHLCNXJT-CYXFISRXSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]1(C2=Nc2c1c(OC)ccc2)O)/C(=O)OC InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1 methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 414.22 44301524 CHEMBL61630 BXGC0038122 n.a C68H110O33 YEFIMTZGZGDHKG-VXHRARHASA-N OC[C@@H]1O[C@H](OC(=O)[C@]23CC[C@]4(C(=CC[C@H]5[C@]4(C)CC[C@H]4[C@@]5(C)CC[C@H](C4(C)C)O[C@H]4O[C@H](CO[C@H]5OC[C@H]([C@@H]([C@@H]5O[C@H]5OC[C@@H]([C@@H]([C@@H]5O)O)O)O)O)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H InChI=1S/C68H110O33/c1-26-51(97-57-50(86)52(32(73)24-90-57)98-55-46(82)38(74)29(70)21-88-55)45(81)49(85)58(93-26)100-54-44(80)41(77)33(20-69)94-61(54)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)9 1454.69 BXGC0038123 [(2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-[3-Hydroxy-5-[(E)-2-(3-Hydroxy-4-Methoxyphenyl)Ethenyl]Phenoxy]-6-(Hydroxymethyl)Oxan-3-Yl] 3,4,5-Trihydroxybenzoate C28H28O13 DBHYLGJAFYCFGS-XJVIDBJFSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)/C=C/c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C28H28O13/c1-38-21-5-4-13(8-18(21)31)2-3-14-6-16(30)11-17(7-14)39-28-26(25(36)24(35)22(12-29)40-28)41-27(37)15-9-19(32)23(34)20(33)10-15/h2-11,22,24-26,28-36H,12H2,1H3/b3-2+/t22-,24-,25+,26-,28-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 572.15 10325743 CHEMBL320571 BXGC0038124 Stypandrol C26H22O6 GCLHKQZTLUKUTE-UHFFFAOYSA-N CC(=O)c1c(C)cc2c(c1O)c(O)c(cc2)c1ccc2c(c1O)c(O)c(c(c2)C)C(=O)C InChI=1S/C26H22O6/c1-11-9-15-5-7-17(23(29)21(15)25(31)19(11)13(3)27)18-8-6-16-10-12(2)20(14(4)28)26(32)22(16)24(18)30/h5-10,29-32H,1-4H3 1-[7-(7-acetyl-1,8-dihydroxy-6-methylnaphthalen-2-yl)-1,8-dihydroxy-3-methylnaphthalen-2-yl]ethanone 430.14 188516 BXGC0038125 Cassialoin C21H22O9 UQFYMIDDRRJKBM-UHFFFAOYSA-N OCC1OC(C(C(C1O)O)O)C1(O)c2cccc(c2C(=O)c2c1cc(C)cc2O)O InChI=1S/C21H22O9/c1-8-5-10-15(12(24)6-8)17(26)14-9(3-2-4-11(14)23)21(10,29)20-19(28)18(27)16(25)13(7-22)30-20/h2-6,13,16,18-20,22-25,27-29H,7H2,1H3 1,8,10-trihydroxy-3-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one 418.13 15945068 CHEMBL1721715 BXGC0038126 1,7-dihydroxy-3,4,8-trimethoxyxanthone C16H14O7 YOESAHHPMBOZJU-UHFFFAOYSA-N COc1c(OC)cc(c2c1oc1ccc(c(c1c2=O)OC)O)O InChI=1S/C16H14O7/c1-20-10-6-8(18)11-13(19)12-9(23-16(11)15(10)22-3)5-4-7(17)14(12)21-2/h4-6,17-18H,1-3H3 2,8-dihydroxy-1,5,6-trimethoxyxanthen-9-one 318.07 76317201 CHEMBL3093493 BXGC0038127 isomorellin C33H36O7 COQAPWLZSHQTKA-PVKLYBQVSA-N O=C/C(=C/C[C@]12OC([C@H]3[C@]42Oc2c(C(=O)C4=C[C@@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10+/t19-,23+,32+,33-/m1/s1 544.25 12313004 BXGC0038128 n.a C28H30O15 JGCFTRKGKNECSV-ZIAPGWQOSA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(c2C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H30O15/c1-9-16(6-14-18(19(9)32)21(34)12-4-3-11(30)5-13(12)20(14)33)41-28-26(43-27-25(38)22(35)15(31)7-40-27)24(37)23(36)17(42-28)8-39-10(2)29/h3-6,15,17,22-28,30-32,35-38H,7-8H2,1-2H3/t15-,17-,22+,23-,24+,25-,26-,27+,28-/m1/s1 [(2R,3S,4S,5R,6S)-6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate 606.16 5319802 BXGC0038129 10-Phenyldecanoic acid C16H24O2 IISIYJPTBDSIFM-UHFFFAOYSA-N OC(=O)CCCCCCCCCc1ccccc1 InChI=1S/C16H24O2/c17-16(18)14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,1-5,7,10-11,14H2,(H,17,18) 10-phenyldecanoic acid 248.18 140324 BXGC0038130 3Alpha-Acetoxyolean-12-En-27-Oic Acid C32H50O4 IQYUEJTVDLHZDJ-DOYYAIILSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-13-30(7)23(28(25,4)5)11-14-31(8)24(30)10-9-21-22-19-27(2,3)15-16-29(22,6)17-18-32(21,31)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25+,29+,30-,31+,32+/m0/s1 (4aR,6aR,6aR,6bR,8aR,10R,12aR,14bR)-10-acetyloxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 498.37 21633161 CHEMBL557503 BXGC0038131 Scutebarbatine L C32H36N2O8 VYCOKDKHCLSBAE-LGJCAXMNSA-N O=C(c1cccnc1)OC1[C@H](OC(=O)c2cccnc2)C2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)[C@H]1OC2C(C1)COC2=O)C InChI=1S/C32H36N2O8/c1-18-8-5-11-22-30(18,2)25(41-27(35)19-9-6-12-33-15-19)26(42-28(36)20-10-7-13-34-16-20)32(4,38)31(22,3)23-14-21-17-39-29(37)24(21)40-23/h6-10,12-13,15-16,21-26,38H,5,11,14,17H2,1-4H3/t21?,22-,23-,24?,25-,26?,30?,31-,32-/m0/s1 [(1R,3R,4S,4aS)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(2S)-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]-2-(pyridine-3-carbonyloxy)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate 576.25 101457888 BXGC0038132 13Z,16Z-docosadienoic acid C22H40O2 HVGRZDASOHMCSK-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9- (13Z,16Z)-docosa-13,16-dienoic acid 336.3 5312554 CHEMBL4240217 BXGC0038133 Quercetin 7,4'-diglucoside C27H30O17 QZXHFNCQMMUANB-UINLEYECSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1 3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 626.15 11968881 CHEMBL2206210 BXGC0038134 Morusignin L C25H26O7 XUHTYQLVSNYQKM-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1oc2cc3OC(C)(C)C=Cc3c(c2c(=O)c1CCC(O)(C)C)O InChI=1S/C25H26O7/c1-24(2,30)9-7-16-22(29)20-19(31-23(16)14-6-5-13(26)11-17(14)27)12-18-15(21(20)28)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 8-(2,4-dihydroxyphenyl)-5-hydroxy-7-(3-hydroxy-3-methylbutyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 438.17 44258298 CHEMBL4203794 BXGC0038135 n.a C39H48O15 ZCXGAKBRIPWHHP-AISMXQSVSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2([C@@H]([C@H](C(=C)[C@@H]1OC(=O)c1ccccc1)OC(=O)C)[C@@H](OC(=O)C)[C@](C2)(C)OC(=O)C)OC(=O)C InChI=1S/C39H48O15/c1-20-17-18-37(9,10)35(51-25(6)43)32(49-23(4)41)31(52-36(47)28-15-13-12-14-16-28)21(2)30(48-22(3)40)29-34(50-24(5)42)38(11,53-26(7)44)19-39(29,33(20)46)54-27(8)45/h12-18,20,29-32,34-35H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,34+,3 [(1R,2R,3aR,5S,6E,9S,10S,11S,13R,13aS)-1,2,3a,9,10,13-hexaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate 756.3 10876422 CHEMBL505320 BXGC0038136 Octanol, acetate C8H18O.C2H4O2 DNKHEORCFQHULZ-UHFFFAOYSA-N CC(=O)O.CCCCCCCCO InChI=1S/C8H18O.C2H4O2/c1-2-3-4-5-6-7-8-9;1-2(3)4/h9H,2-8H2,1H3;1H3,(H,3,4) acetic acid;octan-1-ol 130.14 71442932 BXGC0038137 Cyclobalanone C32H52O SLFMBUBDOYEWDU-KUYUIBDTSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CCC(C(=C)C)(C)C InChI=1S/C32H52O/c1-21(2)27(4,5)15-12-22(3)23-13-16-30(9)25-11-10-24-28(6,7)26(33)14-17-31(24)20-32(25,31)19-18-29(23,30)8/h22-25H,1,10-20H2,2-9H3/t22-,23-,24+,25+,29-,30+,31-,32+/m1/s1 452.4 101306798 BXGC0038138 n.a C35H58O6 TVRMJWHLHMOUHI-AUGXRQBFSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,18,20-22,24-33,36-39H,7,10-17,19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35 (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 574.42 11664211 CHEMBL1170700 BXGC0038139 Triptonoterpenol C21H30O4 XGRBHDJWRPUKMD-KCECWRNFSA-N OC[C@@]1(C)C(=O)CC[C@]2(C1CCc1c2c(O)cc(c1OC)C(C)C)C InChI=1S/C21H30O4/c1-12(2)14-10-15(23)18-13(19(14)25-5)6-7-16-20(18,3)9-8-17(24)21(16,4)11-22/h10,12,16,22-23H,6-9,11H2,1-5H3/t16?,20-,21+/m0/s1 (1S,4aS)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one 346.21 10641327 BXGC0038140 Saikosaponin E C42H68O12 KQGDHYQRJRGMDG-CYMACDCKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O12/c1-21-28(45)33(54-34-31(48)30(47)29(46)22(19-43)52-34)32(49)35(51-21)53-27-11-12-38(6)23(37(27,4)5)9-13-39(7)24(38)10-14-42-25-17-36(2,3)15-16-41(25,20-50-42)26(44)18-40(39,42)8/h10,14,21-35,43-49H,9,11-13,15-20H2,1-8H3/t21-,22-,23+,24- 764.47 21637632 CHEMBL3613720 BXGC0038141 1,3,5-Trihydroxy-4-Methoxy-10-Methyl-2,8-Bis(3-Methylbut-2-Enyl)Acridin-9-One C25H29NO5 LICNIJQEAUQKSD-UHFFFAOYSA-N COc1c(O)c(CC=C(C)C)c(c2c1n(C)c1c(c2=O)c(CC=C(C)C)ccc1O)O InChI=1S/C25H29NO5/c1-13(2)7-9-15-10-12-17(27)20-18(15)24(30)19-21(26(20)5)25(31-6)23(29)16(22(19)28)11-8-14(3)4/h7-8,10,12,27-29H,9,11H2,1-6H3 1,3,5-trihydroxy-4-methoxy-10-methyl-2,8-bis(3-methylbut-2-enyl)acridin-9-one 423.2 53316985 50336477 CHEMBL1668597 BXGC0038142 n.a C19H30O3 OGTAAAIBHKSLGA-CZQRWWPKSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@@H](C2)O)C)C InChI=1S/C19H30O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,17+,18-,19-/m0/s1 (3S,5S,8S,9S,10S,13S,14S,16S)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one 306.22 BXGC0038143 Gelsemamide C20H24N2O3 GYLCVLMCDDODNS-KGVSQERTSA-N CONc1ccccc1C12CC3N(C2=O)C/C(=C\C)/C2CC1OCC32 InChI=1S/C20H24N2O3/c1-3-12-10-22-17-9-20(19(22)23,18-8-13(12)14(17)11-25-18)15-6-4-5-7-16(15)21-24-2/h3-7,13-14,17-18,21H,8-11H2,1-2H3/b12-3+ 340.18 5317542 BXGC0038144 Isopulegol C10H18O ZYTMANIQRDEHIO-IVZWLZJFSA-N C[C@H]1CC[C@@H]([C@@H](C1)O)C(=C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 (1R,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol 154.14 7057942 CHEMBL3120658 BXGC0038145 n.a C17H24O4 HIYHCUOXLSUVIZ-OKDJTYDRSA-N CO[C@H]1C[C@H](O)C2=C(C1=O)C[C@@H]1[C@@](O2)(C)CC[C@H]1C(=C)C InChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13-,14-,17+/m0/s1 292.17 127037597 CHEMBL3753840 BXGC0038146 Hosenkoside O C48H82O19 BTMRWFJCJYXXJW-IFSXNSKASA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]([C@@H]3O)(CO)CCC=C(C)C)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O19/c1-23(2)8-7-13-48(21-52)17-16-46(5)24(40(48)61)9-10-29-44(3)14-12-30(45(4,28(44)11-15-47(29,46)6)22-62-41-37(59)34(56)31(53)25(18-49)63-41)66-43-39(36(58)33(55)27(20-51)65-43)67-42-38(60)35(57)32(54)26(19-50)64-42/h8,24-43,49-61H,7,9-22 (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8S,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-1,4a,10a,10b-tetramethyl-8-(4-me 962.55 101677507 BXGC0038147 n.a C24H38O12 OGEJHRVWARVEDO-XLQTULRKSA-N OC[C@H]([C@H]1O[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1[C@H](O)CC(C(=C1C)/C=C/C(=O)C)(C)C)O InChI=1S/C24H38O12/c1-11(27)5-6-13-12(2)17(14(28)7-23(13,3)4)34-21-19(16(30)18(35-21)15(29)8-25)36-22-20(31)24(32,9-26)10-33-22/h5-6,14-22,25-26,28-32H,7-10H2,1-4H3/b6-5+/t14-,15-,16+,17+,18-,19-,20+,21+,22+,24-/m1/s1 518.24 BXGC0038148 n.a C31H48O7 HUVRHCCQIRLNBX-RYSSIURDSA-N O=C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)OC)O)C)C/C=C/C(OO)(C)C InChI=1S/C31H48O7/c1-26(2,38-36)12-7-8-19(17-32)20-11-13-28(4)21-9-10-22-29(5,25(35)37-6)23(33)16-24(34)31(22)18-30(21,31)15-14-27(20,28)3/h7,12,17,19-24,33-34,36H,8-11,13-16,18H2,1-6H3/b12-7+/t19-,20+,21-,22-,23-,24-,27+,28-,29-,30-,31+/m0/s1 532.34 44344685 CHEMBL332453 BXGC0038149 Bakkenolide K C24H34O6 ICWOSXWEMHFBGY-XWLLQEJUSA-N C/C=C(\C(=O)O[C@@H]1[C@H]2[C@H](CC[C@@H]([C@]2(C[C@@]21C(=O)OCC2=C)C)C)OC(=O)C(C)C)/C InChI=1S/C24H34O6/c1-8-14(4)21(26)30-19-18-17(29-20(25)13(2)3)10-9-15(5)23(18,7)12-24(19)16(6)11-28-22(24)27/h8,13,15,17-19H,6,9-12H2,1-5,7H3/b14-8-/t15-,17-,18+,19+,23+,24+/m0/s1 [(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-4'-methylidene-7-(2-methylpropanoyloxy)-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate 418.24 10549952 BXGC0038150 Trichosanatine C27H28N2O4 YKOLPGPCLASMMB-UHFFFAOYSA-N OC(CN=C(c1ccccc1)C)COC(=O)C(N=C(c1ccccc1)O)Cc1ccccc1 InChI=1S/C27H28N2O4/c1-20(22-13-7-3-8-14-22)28-18-24(30)19-33-27(32)25(17-21-11-5-2-6-12-21)29-26(31)23-15-9-4-10-16-23/h2-16,24-25,30H,17-19H2,1H3,(H,29,31) [2-hydroxy-3-(1-phenylethylideneamino)propyl] 2-benzamido-3-phenylpropanoate 444.2 5322020 BXGC0038151 Nereistoxin C5H11NS2 DSOOGBGKEWZRIH-UHFFFAOYSA-N CN(C1CSSC1)C InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3 N,N-dimethyldithiolan-4-amine 149.03 15402 CHEMBL2285758 BXGC0038152 n.a C27H32O6 MJJZVOIXKVUBQD-YISVQYQQSA-N CC/C(=C\1/[C@@H](C)CCC=C1C(=O)c1c(O)c(CC=C(C)C)c(c2c1oc(=O)c(c2C)C)O)/O InChI=1S/C27H32O6/c1-7-19(28)20-14(4)9-8-10-17(20)23(29)22-25(31)18(12-11-13(2)3)24(30)21-15(5)16(6)27(32)33-26(21)22/h10-11,14,28,30-31H,7-9,12H2,1-6H3/b20-19+/t14-/m0/s1 452.22 BXGC0038153 n.a C21H35NO2 HWWWXUSKGJVFKD-UHFFFAOYSA-N OC=NCC=C(CCC=C(CCCC(=CC(=O)CC(C)C)C)C)C InChI=1S/C21H35NO2/c1-17(2)14-21(24)15-20(5)11-7-9-18(3)8-6-10-19(4)12-13-22-16-23/h8,12,15-17H,6-7,9-11,13-14H2,1-5H3,(H,22,23) 333.27 BXGC0038154 D-Aspartate C4H7NO4 CKLJMWTZIZZHCS-UWTATZPHSA-N OC(=O)C[C@H](C(=O)O)N InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 (2R)-2-aminobutanedioic acid 133.04 83887 DB02655 DAS 31174 CHEMBL29757 BXGC0038155 n.a C14H13NO2 UASXFKHZBZLKLY-DHDCSXOGSA-N Oc1ccccc1C/N=C\c1ccccc1O InChI=1S/C14H13NO2/c16-13-7-3-1-5-11(13)9-15-10-12-6-2-4-8-14(12)17/h1-9,16-17H,10H2/b15-9- 227.09 BXGC0038156 n.a C12H14O4 MKZOWDOHBBISIF-UHFFFAOYSA-N Cc1c(C)c(C(=O)O)c(c(c1C)C(=O)O)C InChI=1S/C12H14O4/c1-5-6(2)9(11(13)14)8(4)10(7(5)3)12(15)16/h1-4H3,(H,13,14)(H,15,16) 2,4,5,6-tetramethylbenzene-1,3-dicarboxylic acid 222.09 54077888 BXGC0038157 (24Z)-3beta,27-Dihydroxy-7,24-titucalladien-21-al C30H48O3 VAQKJJARDZAMHA-NIEIMQFYSA-N O=CC(C1CC[C@]2(C1(C)CCC1C2=CCC2[C@]1(C)CCC(C2(C)C)O)C)CC/C=C(\CO)/C InChI=1S/C30H48O3/c1-20(18-31)8-7-9-21(19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h8,10,19,21-23,25-26,31,33H,7,9,11-18H2,1-6H3/b20-8-/t21?,22?,23?,25?,26?,28-,29?,30-/m1/s1 (Z)-7-hydroxy-2-[(10R,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enal 456.36 5316835 BXGC0038158 Surinamensinol B C22H30O7 AWIGQZJNJGIWHL-SPLOXXLWSA-N OCCCc1ccc(c(c1)OC)O[C@@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C InChI=1S/C22H30O7/c1-14(29-17-9-8-15(7-6-10-23)11-18(17)25-2)21(24)16-12-19(26-3)22(28-5)20(13-16)27-4/h8-9,11-14,21,23-24H,6-7,10H2,1-5H3/t14-,21-/m1/s1 (1S,2R)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol 406.2 70695433 CHEMBL2088627 BXGC0038159 Lyciumin C C50H59N9O12 HCCOYHQCWLIMRA-HDNCMCGHSA-N COC(=O)[C@H]1N=C(O)[C@H](CO)N=C(O)[C@H](Cc2ccccc2)N=C([C@@H](N=C([C@@H](n2cc(C1)c1ccccc21)N=C([C@@H](N=C([C@@H]1CCCN1C(=O)[C@@H]1CCC(=N1)O)O)Cc1ccc(cc1)O)O)O)C(C)C)O InChI=1S/C50H59N9O12/c1-27(2)41-47(67)53-34(22-28-10-5-4-6-11-28)43(63)55-37(26-60)45(65)54-36(50(70)71-3)24-30-25-59(38-13-8-7-12-32(30)38)42(48(68)56-41)57-44(64)35(23-29-15-17-31(61)18-16-29)52-46(66)39-14-9-21-58(39)49(69)33-19-20-40(62)51-33/h4-8,10- 977.43 44584331 CHEMBL505660 BXGC0038160 (1E,5R)-1,7-Bis(4-hydroxyphenyl)-5-hydroxy-1-heptene-3-one C19H20O4 CWFOAVBXINFPCW-PHRJPNOBSA-N O[C@@H](CC(=O)/C=C/c1ccc(cc1)O)CCc1ccc(cc1)O InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,19-21,23H,6,12-13H2/b11-5+/t19-/m1/s1 (E,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one 312.14 73349024 CHEMBL2398588 BXGC0038161 multiflorin A C29H32O16 KXOPSQZLBRPJGX-KEBUVGJQSA-N CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 636.17 5319939 BXGC0038162 Licorice glycoside E C35H35NO14 GNJDLKNJCWOSBO-LKYFMKHGSA-N OCC1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)C([C@H]([C@@H]1O)O)O[C@@H]1OCC([C@@H]1O)(O)COC(=O)c1c[nH]c2c1cccc2 InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27?,28+,29-,30?, [(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate 693.21 42607811 BXGC0038163 hamayne C16H17NO4 KWAOMPWGIIXDPH-MVWHLILJSA-N O[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1 287.12 443670 CHEMBL3916492 BXGC0038164 D-Mannose C6H12O6 WQZGKKKJIJFFOK-QTVWNMPRSA-N OC[C@H]1OC(O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 18950 50448403 CHEMBL469448 BXGC0038165 n.a C65H105NO32 VSYMJJPOZHMPGQ-GCTGGGTHSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@ InChI=1S/C65H105NO32/c1-24(69)66-36-41(77)49(96-57-46(82)42(78)39(75)30(18-67)91-57)32(23-90-54-47(83)48(29(72)22-87-54)95-55-44(80)37(73)27(70)20-88-55)93-53(36)94-35-12-13-62(6)33(61(35,4)5)11-14-63(7)34(62)10-9-25-26-17-60(2,3)15-16-65(26,52(85)51(84)6 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-y 1411.66 72736852 BXGC0038166 aristolone C15H22O UGVIZCBJCSXBCJ-JWFUOXDNSA-N O=C1C=C2CCC[C@H]([C@@]2([C@H]2[C@@H]1C2(C)C)C)C InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1 (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one 218.17 165536 CHEMBL512374 BXGC0038167 Abietic acid dimer C20H30O2 RSWGJHLUYNHPMX-CUDHKJQZSA-N CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@]3(C)C(=O)O)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20-/m0/s1 (1S,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 302.22 6973653 BXGC0038168 n.a C15H20Br2O2 INTLAWPKZQSZHS-VUTLLBROSA-N C#C/C=C/C[C@H]1O[C@@H]2C[C@@H]([C@H](O[C@H]1C[C@@H]2Br)CC)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-15-9-11(17)14(19-13)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13+,14+,15-/m0/s1 389.98 BXGC0038169 (-)-Lobeline C22H27NO2 MXYUKLILVYORSK-HBMCJLEFSA-N O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1 InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone 337.2 101616 DB05137 L0B 50080818 CHEMBL122270 BXGC0038170 n.a C20H28O4 ITHGBLBTVGSKLJ-OWAMIABDSA-N C/C=C(/C(=O)O[C@@H]1CCC2=CC(=O)C(=C[C@@]2([C@H]1C)C)C(O)(C)C)\C InChI=1S/C20H28O4/c1-7-12(2)18(22)24-17-9-8-14-10-16(21)15(19(4,5)23)11-20(14,6)13(17)3/h7,10-11,13,17,23H,8-9H2,1-6H3/b12-7+/t13-,17+,20+/m0/s1 332.2 BXGC0038171 n.a C29H48O2 DVFKSLYSRPTFTD-GAEDNBQZSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)[C@H]1C2=CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)24-12-13-25-23-11-10-21-16-22(30)14-15-28(21,5)27(23)26(31)17-29(24,25)6/h11,18-22,24-25,27,30H,7-10,12-17H2,1-6H3/t19-,20-,21-,22+,24-,25+,27-,28+,29-/m1/s1 428.37 BXGC0038172 Dictamnoside C C21H36O9 AMEFGWWHFLJZDB-RTBJYZFLSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2C(=CC[C@@H]3O)C)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O9/c1-10-4-5-13(24)21(9-23)7-6-11(20(2,3)28)18(14(10)21)30-19-17(27)16(26)15(25)12(8-22)29-19/h4,11-19,22-28H,5-9H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,21+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 432.24 101938835 BXGC0038173 Fruticoside D C37H58O9 LOHRCIAMXCCSQS-HAXSJUCQSA-N CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@]4([C@H](C3=CC[C@H]2[C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)C)CC[C@@H]4[C@H](C(=O)O)CCC(=C)C(C)C)C InChI=1S/C37H58O9/c1-18(2)19(3)9-10-24(34(42)43)27-14-13-26-23-11-12-25-20(4)33(46-35-32(41)31(40)30(39)21(5)44-35)29(45-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,43)/t20-,21-,24+,25-,26-,27+,28- (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-acetyloxy-4,10,13-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid 646.41 53355691 CHEMBL1782593 BXGC0038174 n.a C16H30O10 RHDNWGCAJJHAGW-QKFGJVPOSA-N CC[C@@](C(=O)OC[C@H]1O[C@@H](O[C@@H]([C@@H](O)C)C)[C@@H]([C@H]([C@@H]1O)O)O)([C@H](O)C)O InChI=1S/C16H30O10/c1-5-16(23,9(4)18)15(22)24-6-10-11(19)12(20)13(21)14(26-10)25-8(3)7(2)17/h7-14,17-21,23H,5-6H2,1-4H3/t7-,8+,9+,10+,11+,12-,13+,14+,16-/m0/s1 382.18 BXGC0038175 n.a C29H44O7 VHEGDZJYISHSNW-FFVARVJKSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)C2=C[C@@H]([C@H](C[C@]12C)O)OC(=O)C)O)(O)C)O)C InChI=1S/C29H44O7/c1-16(2)7-8-25(33)28(6,34)24-10-12-29(35)19-13-21(31)20-14-23(36-17(3)30)22(32)15-26(20,4)18(19)9-11-27(24,29)5/h13-14,16,18,22-25,32-35H,7-12,15H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28+,29+/m0/s1 504.31 BXGC0038176 MADHUCOSIDE A C68H110O35 OIYPMBDCELBJBO-VFRSPWOLSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@H]1[C@@H](O)C[C@]2([C@H]([C@]1(C)CO)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O InChI=1S/C68H110O35/c1-26-36(77)40(81)43(84)53(94-26)97-44-33(76)20-91-55(48(44)101-59-51(86)68(89,23-72)25-93-59)98-46-41(82)37(78)27(2)95-56(46)99-45-38(79)32(75)19-90-54(45)103-60(87)66-13-11-61(3,4)15-29(66)28-9-10-35-62(5)16-31(74)52(63(6,21-70)49(62 [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 1486.68 21578040 BXGC0038177 4-(5-buta-1,3-diynylthiophen-2-yl)-1-chlorobut-3-yn-2-ol C12H7ClOS VDWVTFUECRWWOG-UHFFFAOYSA-N ClCC(C#Cc1ccc(s1)C#CC#C)O InChI=1S/C12H7ClOS/c1-2-3-4-11-7-8-12(15-11)6-5-10(14)9-13/h1,7-8,10,14H,9H2 4-(5-buta-1,3-diynylthiophen-2-yl)-1-chlorobut-3-yn-2-ol 233.99 5315561 BXGC0038178 parishin C C32H40O19 PMVCHAWVCIWVLP-YVZHTWNFSA-N OC[C@H]1O[C@H](Oc2ccc(cc2)COC(=O)CC(C(=O)O)(CC(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44)/t19-,20-,23-,24-,25+,26+,27-, 2-hydroxy-4-oxo-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-4-[[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid 728.22 46173915 BXGC0038179 n.a C11H10O2S MTGSJCONXJVREB-WEVVVXLNSA-N CS/C(=C/C#Cc1cccc(=O)o1)/C InChI=1S/C11H10O2S/c1-9(14-2)5-3-6-10-7-4-8-11(12)13-10/h4-5,7-8H,1-2H3/b9-5+ 206.04 BXGC0038180 n.a C20H22N2O3 JWWNAZIXKUAPOM-DBVUQKKJSA-N COC(=O)[C@]12CO[C@]3([C@@H]2CN(Cc2c1[nH]c1c2cccc1)CC3)C=C InChI=1S/C20H22N2O3/c1-3-19-8-9-22-10-14-13-6-4-5-7-15(13)21-17(14)20(12-25-19,16(19)11-22)18(23)24-2/h3-7,16,21H,1,8-12H2,2H3/t16-,19+,20-/m0/s1 338.16 BXGC0038181 n.a C24H28N2O3 HSSPPKUPUVYOBZ-CFQJKUNASA-N CCCO[C@@]12C[C@H]3C4=CCO[C@H]5[C@@H]3[C@H]3[C@]2(CCN1C4)c1ccccc1N3C(=O)C5 InChI=1S/C24H28N2O3/c1-2-10-29-24-13-16-15-7-11-28-19-12-20(27)26-18-6-4-3-5-17(18)23(24,22(26)21(16)19)8-9-25(24)14-15/h3-7,16,19,21-22H,2,8-14H2,1H3/t16-,19+,21+,22-,23-,24+/m0/s1 392.21 BXGC0038182 n.a C13H22O3 OWFGLXIJMKELAW-FAYBLGNRSA-N C[C@H](C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)O InChI=1S/C13H22O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,9-10,14-16H,7-8H2,1-4H3/t6-,9-,10+,13-/m1/s1 226.16 BXGC0038183 Artemisin C15H22O5 BLUAFEHZUWYNDE-XRNKLDBLSA-N O=C1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15?/m1/s1 282.15 44266427 CHEMBL77 BXGC0038184 Abrusoside E C42H62O16 HMQKXUDOQSFWTG-PMVVDJGJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]34[C@H]([C@@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H62O16/c1-18-6-7-21(54-34(18)51)19(2)20-10-12-39(4)23-8-9-24-40(5,37(52)53)25(11-13-41(24)17-42(23,41)15-14-38(20,39)3)56-36-32(29(47)28(46)31(57-36)33(49)50)58-35-30(48)27(45)26(44)22(16-43)55-35/h6,19-32,35-36,43-48H,7-17H2,1-5H3,(H,49,50)(H 822.4 101616458 BXGC0038185 1-HEXADECYNE C16H30 UCIDYSLOTJMRAM-UHFFFAOYSA-N CCCCCCCCCCCCCCC#C InChI=1S/C16H30/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1H,4-16H2,2H3 hexadec-1-yne 222.23 12396 BXGC0038186 flemiphilippinin D C25H28O6 ZTEYEFPSJPSRRA-NRFANRHFSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)C InChI=1S/C25H28O6/c1-13(2)5-8-17-23(29)18(9-6-14(3)4)25-22(24(17)30)20(28)12-21(31-25)16-10-7-15(26)11-19(16)27/h5-7,10-11,21,26-27,29-30H,8-9,12H2,1-4H3/t21-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 424.19 127234 BXGC0038187 Hainangenin C27H44O5 GDFVLFBHNREYBP-NWCWBTMUSA-N O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC1C2C(C)[C@@]2(O1)OC[C@H](CC2O)C)C)C InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15?,16-,17+,18-,19-,20+,21+,22?,23?,24?,25+,26-,27-/m0/s1 448.32 24884103 BXGC0038188 Trigonostemonine E C21H17N3O NLVZCPMCDXOEPT-UHFFFAOYSA-N COc1ccc2c(c1)nccc2C1=NCCc2c1[nH]c1c2cccc1 InChI=1S/C21H17N3O/c1-25-13-6-7-15-16(8-10-22-19(15)12-13)20-21-17(9-11-23-20)14-4-2-3-5-18(14)24-21/h2-8,10,12,24H,9,11H2,1H3 327.14 57401814 CHEMBL1957114 BXGC0038189 Caesalpinin D C24H30O8 QAYOIGPJKWWLOT-WXRFRXGMSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@H]3[C@@H]1[C@H]([C@@H]2OC(=O)C)OC3=O)O)(C)C InChI=1S/C24H30O8/c1-11(25)30-16-6-8-22(3,4)24(28)20(31-12(2)26)19-18-14(23(16,24)5)10-15-13(7-9-29-15)17(18)21(27)32-19/h7,9,14,16-20,28H,6,8,10H2,1-5H3/t14-,16-,17+,18+,19+,20-,23-,24+/m0/s1 446.19 11419457 CHEMBL517321 BXGC0038190 Laevigin D C36H58O11 LMTXGILOMFIAKG-AVUGBNNCSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@](CC3=C3[C@](CC2)(C)[C@]2(C)CC[C@@H]4[C@]([C@H]2CC3)(C)C[C@H]([C@@H]([C@@]4(C)CO)O)O)(C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(17-38)10-12-36(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(40)28(44)33(3,18-39)23(32)8-9-35(24,34)5/h21-29,37-44H,6-18H2,1-5H3/t21-,22-,23-,24-,25-,26+,27-,28+,29+,31+,32+,33+,34-,35-,3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate 666.4 71660037 CHEMBL2385207 BXGC0038191 Crocin II C38H54O19 CZSBHMFVVLYIQQ-DRVLGOCHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+, 1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6, 814.33 9940690 CHEMBL2311863 BXGC0038192 n.a C23H29NO3 BADLEYLQAILHPV-UHFFFAOYSA-N O=C(N1CCCCC1)C=CC=CCCCCC=Cc1ccc2c(c1)OCO2 InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2 367.21 BXGC0038193 n.a C42H32O9 QDEHKEFWCRAFDN-LINYPDCISA-N Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2[C@H]2c3c4[C@H]1[C@@H](c1cc(O)cc(c1)O)[C@@H](c4c(cc3O[C@@H]2c1ccc(cc1)O)O)c1ccc(cc1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/m0/s1 680.2 9917932 BXGC0038194 n.a C65H106O32 QXOPCHBTKAUURV-USXOPUETSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H InChI=1S/C65H106O32/c1-25-36(71)43(78)52(96-54-45(80)37(72)28(70)22-86-54)58(88-25)95-51-40(75)30(20-67)90-57(49(51)84)94-50-31(21-68)91-55(48(83)44(50)79)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6) 1398.67 BXGC0038195 (2R,4S)-7-(beta-D-Glucopyranosyloxy)-p-mentha-1(6),8-diene-2-ol C16H26O7 FOPFIQVPEVWICE-BLBJQRJWSA-N OC[C@H]1O[C@@H](OCC2=CC[C@@H](C[C@H]2O)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O7/c1-8(2)9-3-4-10(11(18)5-9)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h4,9,11-21H,1,3,5-7H2,2H3/t9-,11+,12+,13+,14-,15+,16+/m0/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S,6R)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol 330.17 11056604 BXGC0038196 Kushenol P C26H32O7 XOPDZJVJVVORSL-GMTBNIFVSA-N COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(CC(C(=C)C)CCC(O)(C)C)c(cc2O)O InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-19(28)12-20(29)24-21(30)13-23(33-25(18)24)17-7-6-16(27)11-22(17)32-5/h6-7,11-12,15,23,27-29,31H,1,8-10,13H2,2-5H3/t15?,23-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2,3-dihydrochromen-4-one 456.21 10742453 CHEMBL519277 BXGC0038197 2-Methoxyphenazine C13H10N2O YGSXHEXJOFMTHZ-UHFFFAOYSA-N COc1ccc2c(c1)nc1c(n2)cccc1 InChI=1S/C13H10N2O/c1-16-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12/h2-8H,1H3 2-methoxyphenazine 210.08 235279 50347474 CHEMBL1420181 BXGC0038198 Soyasaponin A3 C48H78O19 NQGDGFITHGCDAO-UKIWMJAMSA-N OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)[C@H]([C@H]2O)O)C)C)C)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,4 (2S,3S,4S,5R,6R)-6-[[(3R,4S,4aR,6aR,6bS,8aR,9S,10R,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5 958.51 11520880 BXGC0038199 Sideroxylonal A C26H28O10 PHQDMQGEKNBIPF-FLFOAQQMSA-N O=Cc1c2O[C@H]([C@@H]([C@@H](c2c(c(c1O)C=O)O)CC(C)C)C(C)C)c1c(O)c(C=O)c(c(c1O)C=O)O InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17+,26+/m0/s1 (2R,3R,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde 500.17 10391273 50241599 CHEMBL453012 BXGC0038200 13beta-Hydroxyabieta-8(14)-ene-7-one C20H32O2 SWTZTWQASUSBIY-SMMRIJLZSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2([C@@H]2C1=C[C@](O)(CC2)C(C)C)C InChI=1S/C20H32O2/c1-13(2)20(22)10-7-15-14(12-20)16(21)11-17-18(3,4)8-6-9-19(15,17)5/h12-13,15,17,22H,6-11H2,1-5H3/t15-,17-,19+,20+/m0/s1 (4aS,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one 304.24 11460910 BXGC0038201 1-phenyl-2-propanone C9H10O QCCDLTOVEPVEJK-UHFFFAOYSA-N CC(=O)Cc1ccccc1 InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 1-phenylpropan-2-one 134.07 7678 50167968 CHEMBL3800510 BXGC0038202 n.a C20H26O8 CEWJOPKSFGXYQJ-XXOQKWFXSA-N OC[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]13O[C@]3(C)[C@H](C[C@@H]1[C@@]1([C@H]2O1)C)OC(=O)/C(=C/C)/C InChI=1S/C20H26O8/c1-5-8(2)16(23)25-11-6-10-18(3)15(27-18)13-12(9(7-21)17(24)26-13)14(22)20(10)19(11,4)28-20/h5,9-15,21-22H,6-7H2,1-4H3/b8-5+/t9-,10+,11-,12+,13-,14-,15-,18+,19+,20+/m0/s1 394.16 BXGC0038203 n.a C13H18O2 ZYHHDRRWYJNBAN-QUBYGPBYSA-N C[C@H](C=C=C1C(=CC(=O)CC1(C)C)C)O InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3/t6-,10+/m0/s1 206.13 BXGC0038204 n.a C51H84O21 OSXWNRAKZUNVDR-HUOLQKEOSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24- 1032.55 BXGC0038205 5-Methoxygalbelgin C23H30O6 FUFHSLKNBJRCDG-WJWAULOUSA-N COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3/t13-,14-,21-,22-/m0/s1 (2S,3S,4S,5S)-2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolane 402.2 57390105 CHEMBL1928006 BXGC0038206 Bullatantriol C15H28O3 JQHTXZNYHSCIFE-FPVZYODXSA-N O[C@@H]1CC[C@]([C@H]2[C@@]1(C)CC[C@@H]2CC(O)(C)C)(C)O InChI=1S/C15H28O3/c1-13(2,17)9-10-5-7-14(3)11(16)6-8-15(4,18)12(10)14/h10-12,16-18H,5-9H2,1-4H3/t10-,11-,12-,14+,15+/m1/s1 (3R,3aR,4S,7R,7aR)-3-(2-hydroxy-2-methylpropyl)-4,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-4,7-diol 256.2 71430886 BXGC0038207 Deacetylmammea E/Bc Cyclo D C21H24O6 FVVAKBFHVJJOKV-ZDUSSCGKSA-N CCCC(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2[C@H](CC)O)(C)C InChI=1S/C21H24O6/c1-5-7-14(23)17-18(25)11-8-9-21(3,4)27-19(11)16-12(13(22)6-2)10-15(24)26-20(16)17/h8-10,13,22,25H,5-7H2,1-4H3/t13-/m0/s1 6-butanoyl-5-hydroxy-10-[(1S)-1-hydroxypropyl]-2,2-dimethylpyrano[2,3-f]chromen-8-one 372.16 44546136 CHEMBL2064614 BXGC0038208 3,4-Secours-20(30)-ene-3-oic acid C30H50O2 DHQLERRYBRCVCO-MHISZOMXSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)C(=C)CC2)C)C)C(C)C InChI=1S/C30H50O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h19,21-24,26H,3,9-18H2,1-2,4-8H3,(H,31,32)/t21-,22-,23+,24+,26-,27+,28-,29+,30+/m0/s1 3-[(1S,2S,4aR,4bR,6aR,10R,10aS,10bR,12aR)-1,4a,4b,6a,10-pentamethyl-9-methylidene-2-propan-2-yl-3,4,5,6,7,8,10,10a,10b,11,12,12a-dodecahydro-2H-chrysen-1-yl]propanoic acid 442.38 101376175 BXGC0038209 dammarenediol C30H52O2 NLHQJXWYMZLQJY-TXNIMPHESA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 444.4 10895555 CHEMBL478945 BXGC0038210 senecrassidiol C15H26O2 SFJOMLIUSIKKRA-MYYUVRNCSA-N O[C@@H]1CC[C@]2(C[C@]1(C)CC[C@@H]1[C@H]2CC1(C)C)O InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12-,14+,15-/m1/s1 238.19 102059900 BXGC0038211 n.a C7H8O4 INCSWYKICIYAHB-UHFFFAOYSA-N OC1C=CC=C(C1O)C(=O)O InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11) 5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid 156.04 3 BXGC0038212 n.a C10H16O3 AOKPDATZUBLDMG-PSASIEDQSA-N OC[C@]([C@@H]1CC=C(C(=O)C1)C)(O)C InChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3/t8-,10-/m1/s1 184.11 BXGC0038213 2-methylanisole C8H10O DTFKRVXLBCAIOZ-UHFFFAOYSA-N COc1ccccc1C InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3 1-methoxy-2-methylbenzene 122.07 33637 BXGC0038214 Longicyclene C15H24 WCEIQUQVIOGRBF-UHFFFAOYSA-N CC1(C)CCCC2(C3C1C1C(C21C)C3)C InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3 204.19 564934 BXGC0038215 Hedychiol B 8,9-diacetate C19H30O5 HRCVDYKTTYCITA-QBPVHFAYSA-N C=C[C@](CC/C=C(/[C@H]([C@@H](C=C(C)C)OC(=O)C)OC(=O)C)\C)(O)C InChI=1S/C19H30O5/c1-8-19(7,22)11-9-10-14(4)18(24-16(6)21)17(12-13(2)3)23-15(5)20/h8,10,12,17-18,22H,1,9,11H2,2-7H3/b14-10+/t17-,18-,19-/m1/s1 [(4R,5R,6E,10S)-5-acetyloxy-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] acetate 338.21 10042769 BXGC0038216 n.a C15H22O6 IQSCJUUUAARGBW-FKIAQWQRSA-N OC[C@@H]([C@@H]1[C@@H]2OC(=O)[C@H]1[C@H]1[C@]3([C@@H]2O[C@H]([C@]3(CC1)O)O)C)C InChI=1S/C15H22O6/c1-6(5-16)8-9-7-3-4-15(19)13(18)21-11(14(7,15)2)10(8)20-12(9)17/h6-11,13,16,18-19H,3-5H2,1-2H3/t6-,7-,8-,9-,10-,11+,13+,14-,15-/m0/s1 298.14 BXGC0038217 n.a C4H8OS2 BBZQGJLFMJHRSD-SSDOTTSWSA-N C[S@](=O)SCC=C InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3H,1,4H2,2H3/t7-/m1/s1 136 BXGC0038218 n.a C27H22O18 JYPJJOONMBTTAR-UKAZSCPXSA-N O[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@@H]1[C@@H](O)c3c(O)c(c2O)O)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24-/m1/s1 634.08 BXGC0038219 Isodahuribirin A C33H30O10 XKCQFZOELPGVDM-UHFFFAOYSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OCC1OC2(OC1(C)C)C=Cc1c(O2)cc2c(c1OCC=C(C)C)cco2 InChI=1S/C33H30O10/c1-18(2)9-13-37-28-19-8-12-33(41-24(19)16-23-20(28)10-14-36-23)42-25(32(3,4)43-33)17-39-31-29-22(11-15-38-29)27(35-5)21-6-7-26(34)40-30(21)31/h6-12,14-16,25H,13,17H2,1-5H3 9-[[5,5-dimethyl-4'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one 586.18 102165494 BXGC0038220 n.a C15H18O10 BOUYJNDGQHMKLN-SPWCGHHHSA-N COC(=O)C[C@@]1(O)[C@@H]2C(=CC(=O)[C@@]1(O)CC(=O)[C@]2(O)C(=O)OC)OC InChI=1S/C15H18O10/c1-23-7-4-8(16)13(20)5-9(17)15(22,12(19)25-3)11(7)14(13,21)6-10(18)24-2/h4,11,20-22H,5-6H2,1-3H3/t11-,13-,14+,15+/m0/s1 methyl (1S,2S,5R,9R)-2,5,9-trihydroxy-8-methoxy-9-(2-methoxy-2-oxoethyl)-3,6-dioxobicyclo[3.3.1]non-7-ene-2-carboxylate 358.09 21773467 BXGC0038221 kakisaponin A C35H56O10 JJBOLJCJRCCCPU-ZPXISVOXSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@H]([C@@]3(CC2)C)CC[C@@H]2[C@]4(C)CC[C@H]([C@]2(C)CO)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H56O10/c1-18-10-13-35(30(42)45-29-27(41)26(40)25(39)22(16-36)44-29)15-14-31(2)19-8-9-23-32(3,12-11-24(38)33(23,4)17-37)20(19)6-7-21(31)28(35)34(18,5)43/h7,18-20,22-29,36-41,43H,6,8-17H2,1-5H3/t18-,19+,20+,22-,23-,24-,25-,26+,27-,28-,29+,31+,32 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bS,8aR,9S,10R,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,9,12a-pentamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-2H-picene-4a-carboxylate 636.39 102135110 BXGC0038222 n.a C15H20O3 SJIYIVOHXKBNGK-UNNXFLIFSA-N O=C1c2occ(c2[C@H]([C@]2([C@@H]1CCC[C@@H]2C)C)O)C InChI=1S/C15H20O3/c1-8-7-18-13-11(8)14(17)15(3)9(2)5-4-6-10(15)12(13)16/h7,9-10,14,17H,4-6H2,1-3H3/t9-,10+,14+,15+/m0/s1 248.14 BXGC0038223 n.a C38H40N4O2 CIRUUTNLDXXBKU-ORWWIQEISA-N C1C=C2CN3CC[C@@]45[C@@H]6[C@H]([C@H](O1)N1c7ccccc7[C@]78[C@@H]1[C@@H]1[C@@H](N6c6c5cccc6)OCC=C5[C@H]1C[C@@H]8N(CC7)C5)[C@@H]2C[C@@H]34 InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30+,31-,32-,33+,34+,35+,36+,37+,3 584.32 BXGC0038224 n.a C19H23NO3 SMFDNCHPNJLRJG-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(OC)c(cc1CCN(CC2)C)O InChI=1S/C19H23NO3/c1-20-8-6-13-4-5-15(22-2)11-16(13)17-12-19(23-3)18(21)10-14(17)7-9-20/h4-5,10-12,21H,6-9H2,1-3H3 313.17 BXGC0038225 3'-hydroxypapaverine C19H19NO4 MTJSWIPYMFUEPW-UHFFFAOYSA-N COc1ccc(cc1O)Cc1nccc2c1cc(OC)c(c2)OC InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3 5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol 325.13 167736 BXGC0038226 n.a C19H30O3 TYHNGTCXXWHNPE-OWAGKJBXSA-N O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2 InChI=1S/C19H30O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13+,14+,15+,16-,17-,18-,19+/m1/s1 306.22 BXGC0038227 n.a C35H49NO7 ATTDURQKMQHLPP-FBBCWWNVSA-N CC(=O)O[C@@H]1[C@@H](OC(=O)Cc2ccccc2)[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](CC3)C(=O)C)C[C@H]([C@@H]1[C@]2(C)CC[C@@H](C1)N(C)C)OC(=O)C InChI=1S/C35H49NO7/c1-20(37)26-13-14-27-25-19-29(41-21(2)38)28-18-24(36(6)7)15-16-34(28,4)31(25)32(33(35(26,27)5)42-22(3)39)43-30(40)17-23-11-9-8-10-12-23/h8-12,24-29,31-33H,13-19H2,1-7H3/t24-,25-,26+,27-,28+,29+,31+,32-,33+,34-,35+/m0/s1 [(3S,5S,6R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-6,12-diacetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-phenylacetate 595.35 46939344 BXGC0038228 periplocoside A C72H114O27 RTMAZVHPRZLMEU-UHFFFAOYSA-N COC1CC2(COC3C(OO2)C(C)OC(C3)OC(C2(O)CCC3C2(C)CCC2C3CC=C3C2(C)CCC(C3)OC2OC(C)C=C(C2=O)OC)C)OC(C1OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1OC(=O)C)OC)O)C InChI=1S/C72H114O27/c1-34-26-48(77-12)59(75)67(84-34)92-44-20-23-69(10)43(27-44)18-19-45-46(69)21-24-70(11)47(45)22-25-72(70,76)41(8)90-54-31-52-64(39(6)88-54)98-99-71(33-83-52)32-53(81-16)63(40(7)97-71)95-57-29-50(79-14)61(37(4)86-57)93-55-28-49(78-13)60 [5-hydroxy-2-[6-[6-[6-[7-[1-[17-hydroxy-3-[(4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl)oxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5] 1410.75 163942 BXGC0038229 anastatin B C21H14O7 ZXWMKYBQWBZFAK-INIZCTEOSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c1c(cc2O)oc2c1cc(O)c(c2)O InChI=1S/C21H14O7/c22-10-3-1-9(2-4-10)16-7-14(25)20-15(26)8-18-19(21(20)28-16)11-5-12(23)13(24)6-17(11)27-18/h1-6,8,16,22-24,26H,7H2/t16-/m0/s1 (2S)-5,9,10-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-[1]benzofuro[2,3-h]chromen-4-one 378.07 10407286 CHEMBL9464 BXGC0038230 clerosterol C29H48O GHGKPLPBPGYSOO-FBZNIEFRSA-N CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5283638 CHEMBL252365 BXGC0038231 (+)-10,11-Dihydroxy-1,2-dimethoxynoraporphine C18H19NO4 GYBZIPUTSFKFHR-NSHDSACASA-N COc1cc2CCN[C@@H]3c2c(c1OC)c1c(C3)ccc(c1O)O InChI=1S/C18H19NO4/c1-22-13-8-10-5-6-19-11-7-9-3-4-12(20)17(21)15(9)16(14(10)11)18(13)23-2/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m0/s1 (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol 313.13 101426476 BXGC0038232 Oblongifolin A C38H50O6 KRJWRFOMKSOZGO-VDRLLVQDSA-N CC(=CC[C@]12C[C@H](C/C=C(/CCC=C(C)C)\C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)C InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)13-15-28-22-37(19-17-24(3)4)33(42)31(32(41)27-14-16-29(39)30(40)21-27)34(43)38(35(37)44,36(28,8)9)20-18-25(5)6/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/b26-13+/t28-,37-,38+/m0/s1 602.36 CHEMBL449424 BXGC0038233 Nalidixic Acid C12H12N2O3 MHWLWQUZZRMNGJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2 InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid 232.08 4421 21691 CHEMBL5 BXGC0038234 cyclo(phenylalanyl-prolyl) C14H16N2O2 QZBUWPVZSXDWSB-RYUDHWBXSA-N OC1=N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1CCC2 InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1 (3S,8aS)-3-benzyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 244.12 443440 163710 CHEMBL512845 BXGC0038235 n.a C20H28O5 MSSXZZIDIPKYEB-YPDCMUIKSA-N O[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@]12[C@H]3CC[C@H](C1)C(=C)[C@H]2O InChI=1S/C20H28O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,16-,19+,20-/m1/s1 348.19 76309974 CHEMBL3093766 BXGC0038236 Atherospermoline C36H38N2O6 XGEAUXVPBXUBKN-NSOVKSMOSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1O)OC)C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1 594.27 177154 CHEMBL500609 BXGC0038237 n.a C18H20O8 LOABGLJUPQNVRX-SFHVURJKSA-N CCCCO[C@@]1(C)OCc2c(C1)oc1c(c2=O)c(C(=O)O)c(c(c1)O)O InChI=1S/C18H20O8/c1-3-4-5-24-18(2)7-12-9(8-25-18)15(20)13-11(26-12)6-10(19)16(21)14(13)17(22)23/h6,19,21H,3-5,7-8H2,1-2H3,(H,22,23)/t18-/m0/s1 364.12 BXGC0038238 n.a C31H54O2 BPDZJMCTHRVRNC-NAMNZXRZSA-N CC(=C)[C@H](CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C31H54O2/c1-20(2)21(3)12-19-31(9,33)23-13-17-29(7)22(23)10-11-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-26,32-33H,1,10-19H2,2-9H3/t21-,22+,23-,24-,25+,26-,28-,29+,30+,31-/m0/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-2-hydroxy-5,6-dimethylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 458.41 101863230 BXGC0038239 Foliasalacioside I C24H42O11 YFLZJBSUUWZAOW-PMFOAENNSA-N C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC1=C(C)CC[C@H](C1(C)C)O InChI=1S/C24H42O11/c1-11-5-8-16(26)24(3,4)13(11)7-6-12(2)34-23-21(31)19(29)18(28)15(35-23)10-33-22-20(30)17(27)14(25)9-32-22/h12,14-23,25-31H,5-10H2,1-4H3/t12-,14+,15-,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2R)-4-[(5R)-5-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 506.27 101843551 BXGC0038240 n.a C32H51NO5 YGGLFLYOEHJHSC-SHGMFYAISA-N CC(=O)O[C@@H]1[C@@H](OC(=O)CC(=C(C)C)C)[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](CC3)C(=O)C)CC[C@H]1[C@]2(C)CC[C@@H](C1)N(C)C InChI=1S/C32H51NO5/c1-18(2)19(3)16-27(36)38-29-28-24(11-10-22-17-23(33(8)9)14-15-31(22,28)6)26-13-12-25(20(4)34)32(26,7)30(29)37-21(5)35/h22-26,28-30H,10-17H2,1-9H3/t22-,23+,24+,25-,26+,28-,29+,30-,31+,32-/m1/s1 529.38 BXGC0038241 METHYL PENTADECANOATE C16H32O2 XIUXKAZJZFLLDQ-UHFFFAOYSA-N CCCCCCCCCCCCCCC(=O)OC InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3 methyl pentadecanoate 256.24 23518 CHEMBL1900809 BXGC0038242 Gransrin B C40H26O25 KTDJGCWDXFLJQJ-UCPADPCKSA-N OC1O[C@H]2COC(=O)c3cc(O)c4c(c3c3c(C(=O)O[C@@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)Oc1c(O4)c(O)c(c(c1)O)O InChI=1S/C40H26O25/c41-11-1-7-18(26(50)22(11)46)19-8(2-12(42)23(47)27(19)51)39(57)65-35-34(64-38(7)56)32-17(61-40(35)58)6-59-36(54)10-4-15(45)30-33(60-16-5-14(44)25(49)29(53)31(16)62-30)21(10)20-9(37(55)63-32)3-13(43)24(48)28(20)52/h1-5,17,32,34-35,40-53, 906.08 101259864 BXGC0038243 S-Neopetasin C19H26O3S OHANKWLYFDFHOJ-OXRZYUPZSA-N CS/C=C\C(=O)O[C@@H]1CCC2=CC(=O)[C@H](C[C@@]2([C@H]1C)C)C(=C)C InChI=1S/C19H26O3S/c1-12(2)15-11-19(4)13(3)17(22-18(21)8-9-23-5)7-6-14(19)10-16(15)20/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8-/t13-,15+,17+,19+/m0/s1 [(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate 334.16 91800184 BXGC0038244 8(14),15-Isopimaradien-3-ol C20H32O ATQOOBSXQVRQPY-VDWQKOAOSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16-,17-,19-,20+/m0/s1 (2S,4aR,4bS,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol 288.25 22216597 BXGC0038245 3'-O-Methyldehydroisopenicillide C22H24O6 JZRZUVUPQOWUMF-CMDGGOBGSA-N COc1c(ccc2c1C(=O)OCc1c(O2)c(O)cc(c1)C)/C=C/C(OC)(C)C InChI=1S/C22H24O6/c1-13-10-15-12-27-21(24)18-17(28-19(15)16(23)11-13)7-6-14(20(18)25-4)8-9-22(2,3)26-5/h6-11,23H,12H2,1-5H3/b9-8+ 6-hydroxy-1-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one 384.16 9864866 CHEMBL2164948 BXGC0038246 n.a C26H30O8 KXGIFPWCBBIRIU-MSGMIQHVSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccco1)C)C)(C)C InChI=1S/C26H30O8/c1-22(2)15-10-16(27)24(4)14(25(15)12-31-18(28)11-17(25)33-22)7-8-23(3)19(13-6-5-9-30-13)32-21(29)20-26(23,24)34-20/h5-6,9,14-15,17,19-20H,7-8,10-12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 470.19 BXGC0038247 Isouvarinol C36H30O7 GDXLBYLYYIFYFC-YTTGMZPUSA-N Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c(c2c1O[C@@H](CC2=O)c1ccccc1)O)Cc1ccccc1O InChI=1S/C36H30O7/c37-28-12-6-4-10-23(28)16-21-14-15-30(39)25(17-21)19-27-34(41)26(18-24-11-5-7-13-29(24)38)35(42)33-31(40)20-32(43-36(27)33)22-8-2-1-3-9-22/h1-15,17,32,37-39,41-42H,16,18-20H2/t32-/m0/s1 (2S)-5,7-dihydroxy-8-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 574.2 42607863 BXGC0038248 Dichrostachine D C36H42O10 CDTPKMBNMQFXRP-YODCKONBSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@@]1(O)C(=C)[C@@H](O)C[C@@H]2[C@]1(C)C[C@@H](O)CC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C36H42O10/c1-17-7-8-21-32(43)27(45-6)13-29(42)36(21,30-12-25(41)31-24(40)9-19(37)10-26(31)46-30)22(17)16-35(44)18(2)23(39)11-28-33(3,4)14-20(38)15-34(28,35)5/h7,9-10,12-13,20-23,28,37-40,44H,2,8,11,14-16H2,1,3-6H3/t20-,21-,22+,23-,28-,34-,35+,36- 634.28 44557151 CHEMBL1077607 BXGC0038249 (13E)-7beta-Acetoxy-15-hydroxylabda-8(20),13-dien-19-oic acid methyl ester C23H36O5 TYAGAGGQBBYQMU-FPQGUNAKSA-N OC/C=C(/CC[C@H]1C(=C)[C@@H](OC(=O)C)C[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)\C InChI=1S/C23H36O5/c1-15(10-13-24)8-9-18-16(2)19(28-17(3)25)14-20-22(18,4)11-7-12-23(20,5)21(26)27-6/h10,18-20,24H,2,7-9,11-14H2,1,3-6H3/b15-10+/t18-,19-,20+,22+,23-/m0/s1 methyl (1S,4aR,5R,7S,8aR)-7-acetyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 392.26 101675262 BXGC0038250 n.a C17H22O5 UIDYHYYEAGPNQR-CPUVPTDQSA-N CC(=O)O[C@H]1C[C@@H]2[C@@]([C@H]1C)(O)[C@@H]1OC(=O)C(=C)[C@@H]1[C@@H]1[C@@]2(C)C1 InChI=1S/C17H22O5/c1-7-13-10-6-16(10,4)12-5-11(21-9(3)18)8(2)17(12,20)14(13)22-15(7)19/h8,10-14,20H,1,5-6H2,2-4H3/t8-,10+,11-,12-,13+,14+,16+,17+/m0/s1 306.15 BXGC0038251 alpha-amyrin palmitate C46H80O2 BHPGRVQWTLDDQX-IBZMRETLSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37+,38-,39+,41+,43-,44+,45-,46-/m1/s1 [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate 664.62 10394654 BXGC0038252 jacobine C18H25NO6 IAPHXJRHXBQDQJ-WKMWQDDRSA-N O=C1OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]2(C[C@H]([C@@]1(C)O)C)O[C@H]2C InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1 351.17 442741 BXGC0038253 2,4-Dihydroxy-3-[(2E)-3,7-dimethyl-2,6-octadienyl]-6-pentylbenzoic acid 1-methyl-1-[(2R)-4aalpha,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-2alpha-yl]ethyl ester C37H56O4 XFHILZJWJRPXJU-FYNDAFEESA-N CCCCCc1cc(O)c(c(c1C(=O)OC([C@@H]1CC[C@@]2(C(=C(C)CCC2)C1)C)(C)C)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C37H56O4/c1-9-10-11-17-28-23-32(38)30(19-18-26(4)15-12-14-25(2)3)34(39)33(28)35(40)41-36(6,7)29-20-22-37(8)21-13-16-27(5)31(37)24-29/h14,18,23,29,38-39H,9-13,15-17,19-22,24H2,1-8H3/b26-18+/t29-,37-/m1/s1 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoate 564.42 24862527 CHEMBL465712 BXGC0038254 THALIRUGINE C38H44N2O7 RRBKPDNMJPPISI-CONSDPRKSA-N COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(OC)c(c2O)OC)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC InChI=1S/C38H44N2O7/c1-39-15-13-25-20-34(44-4)32(41)21-28(25)30(39)18-24-9-12-33(43-3)35(19-24)47-26-10-7-23(8-11-26)17-31-29-22-36(45-5)38(46-6)37(42)27(29)14-16-40(31)2/h7-12,19-22,30-31,41-42H,13-18H2,1-6H3/t30-,31-/m0/s1 (1S)-1-[[4-[5-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol 640.31 44584030 CHEMBL445049 BXGC0038255 n.a C25H38O7 QITBJTPHBLIQAN-NSFUVXOJSA-N OCC1=CC[C@]([C@H]([C@@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)CC[C@@H](C(O)(C)C)O InChI=1S/C25H38O7/c1-16(2)13-22(29)32-12-9-20-19(14-17(3)27)23(30)18(15-26)7-10-25(20,6)11-8-21(28)24(4,5)31/h7,9,12-13,19-21,26,28,31H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21-,25+/m0/s1 [(E)-2-[(1S,2S,7S)-2-[(3S)-3,4-dihydroxy-4-methylpentyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 450.26 BXGC0038256 Mukurozisaponin G C50H78O18 YWTUZIXCNQDLDQ-NINHWVAOSA-N OCC1(C)C(CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C)O)O)O InChI=1S/C50H78O18/c1-24-34(55)39(67-41-36(57)38(65-26(3)53)30(22-62-41)64-25(2)52)37(58)42(63-24)68-40-35(56)29(54)21-61-43(40)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51, 10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropic 966.52 11968780 BXGC0038257 Pseudoneolinderane C15H16O4 NJMLHRWYACXVHJ-GMXABZIVSA-N O=C1O[C@@H]2C=C1CC[C@@H]1O[C@]1(Cc1c2c(C)co1)C InChI=1S/C15H16O4/c1-8-7-17-11-6-15(2)12(19-15)4-3-9-5-10(13(8)11)18-14(9)16/h5,7,10,12H,3-4,6H2,1-2H3/t10-,12+,15+/m1/s1 260.1 57400551 CHEMBL1927944 BXGC0038258 Ys-IV C45H74O18 DKEFDSJGKPNAQN-DHNDSWACSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t 902.49 21603424 BXGC0038259 n.a C22H30O4 LJCSRCAUWHVUAP-KMXOGMNRSA-N CC(=O)O[C@@H]1CC/C(=C/CC/C(=C/[C@@H]2[C@H](C/C=C\1/C)C(=C)C(=O)O2)/C)/C InChI=1S/C22H30O4/c1-14-7-6-8-15(2)13-21-19(17(4)22(24)26-21)11-10-16(3)20(12-9-14)25-18(5)23/h7,10,13,19-21H,4,6,8-9,11-12H2,1-3,5H3/b14-7+,15-13+,16-10-/t19-,20-,21-/m1/s1 358.21 BXGC0038260 n.a C36H42O10 ADVJBOBFOAHJLA-VGZPCKDDSA-N C=C[C@]1(C)C[C@H](O)[C@@H]2[C@](C1=O)(O)[C@@H](O)C[C@H]1[C@@]2(C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)C)[C@@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C36H42O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(39)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m0/s1 634.28 BXGC0038261 n.a C36H48N4O2 SJELLHGOXQWTHX-OJSFGXGWSA-N Oc1cccc2c1[nH]c1c2CCN[C@@H]1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@@]1([C@H]2N2[C@H](C1)C=CCCCC2)C3 InChI=1S/C36H48N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h1,4,7,11-14,23,25,29,32,34,37-38,41-42H,2-3,5-6,8-10,15-22,24H2/b4-1-,12-7-/t25-,29-,32+,34+ 568.38 10793134 BXGC0038262 Crocusatin C C10H16O2 KURIDZCRFQNRTO-SECBINFHSA-N OC[C@@H]1C(=CC(=O)CC1(C)C)C InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9,11H,5-6H2,1-3H3/t9-/m1/s1 (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one 168.12 11105753 BXGC0038263 lasiokaurinol C22H32O7 BSANMXUGYAXKKD-YKWTYTHRSA-N CC(=O)O[C@H]1CCC([C@@H]2C31CO[C@]([C@@H]2O)(C12[C@H]3CC[C@H]([C@H]1O)C(=C)C2O)O)(C)C InChI=1S/C22H32O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16?,17+,18+,20?,21?,22+/m0/s1 408.21 102090489 BXGC0038264 5,7,3',4'-Tetrahydroxy-3,6,8,5'-tetramethoxyflavone C19H18O10 KUQFDAPYMLGEMC-UHFFFAOYSA-N COc1cc(cc(c1O)O)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C19H18O10/c1-25-9-6-7(5-8(20)11(9)21)15-18(27-3)13(23)10-12(22)17(26-2)14(24)19(28-4)16(10)29-15/h5-6,20-22,24H,1-4H3 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one 406.09 44260072 BXGC0038265 n.a C15H22O3 ZALRIXVWAYTYQJ-CWFCOSEVSA-N O=C1O[C@@H]2[C@H](C1=C)C[C@@H]1[C@](C2)(C)CCC[C@@]1(C)O InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m0/s1 250.16 BXGC0038266 Propyl octanoate C11H22O2 IDHBLVYDNJDWNO-UHFFFAOYSA-N CCCCCCCC(=O)OCCC InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3 propyl octanoate 186.16 69351 BXGC0038267 3-Allyldisulfanyl-propenal C6H8OS2 MAEYCTWSMVXOQT-ZZXKWVIFSA-N C=CCSS/C=C/C=O InChI=1S/C6H8OS2/c1-2-5-8-9-6-3-4-7/h2-4,6H,1,5H2/b6-3+ (E)-3-(prop-2-enyldisulfanyl)prop-2-enal 160 5317516 BXGC0038268 Glechomanolide C15H20O2 SLGKCOCDZZQQLY-HSLDFMSTSA-N C/C/1=C\CC/C(=C/CC2=C(C(=O)O[C@H]2C1)C)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3/b10-7+,11-6+/t14-/m0/s1 (5E,9E,11aS)-3,6,10-trimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one 232.15 44593362 CHEMBL450885 BXGC0038269 2-O-Acetylcrinamabine C18H21NO6 ZZKVUXHVRNDKPM-RUGDWHBFSA-N CC(=O)O[C@H]1CC[C@@]2([C@]3([C@H]1O)CCN2Cc1c3cc2OCOc2c1)O InChI=1S/C18H21NO6/c1-10(20)25-13-2-3-18(22)17(16(13)21)4-5-19(18)8-11-6-14-15(7-12(11)17)24-9-23-14/h6-7,13,16,21-22H,2-5,8-9H2,1H3/t13-,16-,17+,18-/m0/s1 347.14 70697942 BXGC0038270 SiphonolD C40H46O13 JVVJQHQBRIQJKT-HZYAOAIPSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(COC(=O)C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-49-22(2)41)28(19-29(44)40(31,48)36(38)47)37(5,6)32(51-24(4)43)30(50-23(3)42)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,44,48H,1,19-21H2,2-7H3/t27-,28+,29-,30+,31-,32-,33+,38+,39 [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 734.29 11828707 BXGC0038271 Apigenin 7-cellobioside C27H30O15 YONLJLRPNAUKHY-UZAFNIHYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2/t17-,18-,20-,21+,22-,23-,24-,25-,26-,27+/m1/s1 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 60195926 BXGC0038272 anemoside B4 C59H96O26 OUHBKBTZUPLIIA-OTEDBJMHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@ InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy- 1220.62 11636713 CHEMBL450226 BXGC0038273 Leoheteronone E C22H34O6 PYWYXDQVIHVOOS-VLIPQZQPSA-N O[C@@H]1OC[C@@]2(C1)CC[C@]1(O2)[C@@]2(C)CCCC([C@@H]2CC(=O)[C@]1(C)OC(=O)C)(C)C InChI=1S/C22H34O6/c1-14(23)27-20(5)16(24)11-15-18(2,3)7-6-8-19(15,4)22(20)10-9-21(28-22)12-17(25)26-13-21/h15,17,25H,6-13H2,1-5H3/t15-,17+,19-,20-,21-,22-/m0/s1 394.24 101774202 BXGC0038274 Acerogenin E C19H20O3 HJJZJFOFYZSPGU-UHFFFAOYSA-N O=C1CCCCc2ccc(c(c3cc(CC1)ccc3O)c2)O InChI=1S/C19H20O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h6-7,9-12,21-22H,1-5,8H2 296.14 10402312 CHEMBL517914 BXGC0038275 Pyruvic Acid C3H4O3 LCTONWCANYUPML-UHFFFAOYSA-N OC(=O)C(=O)C InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) 2-oxopropanoic acid 88.02 1060 DB00119 PYR 19473 CHEMBL1162144 BXGC0038276 Isoeucommin A C27H34O12 BRLYXYFYCNCKRT-PHMKYDSWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)38-27-24(32)23(31)22(30)20(9-28)39-27)25-14-10-37-26(15(14)11-36-25)13-7-18(34-2)21(29)19(8-13)35-3/h4-8,14-15,20,22-32H,9-11H2,1-3H3/t14-,15-,20+,22+,23-,24+,25+,26+,27+/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 550.21 44206182 CHEMBL1077017 BXGC0038277 tamarixinol C30H54O2 YUUVODVQILHYOV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)OC InChI=1S/C30H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-25-29(31)27-30(26-28)32-2/h25-27,31H,3-24H2,1-2H3 3-methoxy-5-tricosylphenol 446.41 171649 BXGC0038278 Pratorimine C16H11NO3 LAKWSSVAGFQTAY-UHFFFAOYSA-N COc1cc2c(cc1O)c(=O)n1c3c2cccc3cc1 InChI=1S/C16H11NO3/c1-20-14-8-11-10-4-2-3-9-5-6-17(15(9)10)16(19)12(11)7-13(14)18/h2-8,18H,1H3 265.07 181937 CHEMBL4076568 BXGC0038279 Q63395989 C10H14O6S XUKVXIFSYPSVIJ-UHFFFAOYSA-N COCc1cc(O)c(c(c1CS(=O)(=O)C)O)O InChI=1S/C10H14O6S/c1-16-4-6-3-8(11)10(13)9(12)7(6)5-17(2,14)15/h3,11-13H,4-5H2,1-2H3 5-(methoxymethyl)-4-(methylsulfonylmethyl)benzene-1,2,3-triol 262.05 14261266 BXGC0038280 Aviculin C26H34O10 FPJFPMQEUVMUKU-CDDCGRQRSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O InChI=1S/C26H34O10/c1-12-23(30)24(31)25(32)26(36-12)35-11-17-15(10-27)6-14-8-21(34-3)19(29)9-16(14)22(17)13-4-5-18(28)20(7-13)33-2/h4-5,7-9,12,15,17,22-32H,6,10-11H2,1-3H3/t12-,15-,17-,22-,23-,24+,25+,26+/m0/s1 (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol 506.22 10391477 CHEMBL2332673 BXGC0038281 n.a C10H16O UMEJBWOWZDRULR-ZJUUUORDSA-N O=C[C@H]([C@@H]1CCC(=CC1)C)C InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3/t9-,10+/m1/s1 (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal 152.12 76958477 BXGC0038282 Schizandrolic acid C30H48O3 CYHOTEDWAOHQLA-DZQGXPSPSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 456.36 102066685 BXGC0038283 n.a C10H18O HMXMWOXFKFLOGK-QMMMGPOBSA-N C[C@@H]1CCC(=CC1)C(O)(C)C InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h6,8,11H,4-5,7H2,1-3H3/t8-/m0/s1 2-[(4R)-4-methylcyclohexen-1-yl]propan-2-ol 154.14 11367124 BXGC0038284 eurycolactone D C18H22O5 QCEYUNMTQLCPRK-PDLWFFGYSA-N C[C@@H]1CC(=O)[C@]2(C1=CC(=O)[C@@]1([C@@H]2[C@@H](O)[C@H]2C([C@@H]1C(=O)O2)C)C)C InChI=1S/C18H22O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h6-8,12-15,21H,5H2,1-4H3/t7-,8?,12-,13+,14-,15-,17-,18+/m1/s1 318.15 56842815 BXGC0038285 n.a C41H56O25 CDGHLDFEVNYLLG-WLBZICCJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C=Cc3ccc(c(c3)OC)O)[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O[C@H]([C@@H]2O[C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H56O25/c1-57-22-11-16(3-6-19(22)45)4-7-26(48)64-35-25(15-60-38-33(55)30(52)28(50)23(12-42)61-38)63-41(58-9-8-17-2-5-18(44)20(46)10-17)37(66-39-32(54)27(49)21(47)14-59-39)36(35)65-40-34(56)31(53)29(51)24(13-43)62-40/h2-7,10-11,21,23-25,27-47,49 948.31 BXGC0038286 gentiobiose C12H22O11 AYRXSINWFIIFAE-UDKQPYHCSA-N O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12+/m0/s1 (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal 342.12 20056559 BXGC0038287 Ciliatoside B C41H48O23 WXAISWUHCSJJHM-FEXIVYOSSA-N COc1cc2c(cc1OC)c(O[C@@H]1OC[C@]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)(O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(c2c2ccc3c(c2)OCO3)C(=O)OC1 InChI=1S/C41H48O23/c1-52-23-6-17-18(7-24(23)53-2)31(19-8-54-35(49)27(19)26(17)16-3-4-22-25(5-16)61-15-60-22)62-39-34(41(51,14-59-39)13-57-36-29(46)28(45)20(43)9-55-36)64-37-30(47)32(21(44)10-56-37)63-38-33(48)40(50,11-42)12-58-38/h3-7,20-21,28-30,32-34,36 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3-[(2S,3R,4S,5S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]ben 908.26 10557698 CHEMBL445172 BXGC0038288 (2R,3S,3aS,7aS)-2-(1,3-Benzodioxole-5-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-3-methyl-3a-(2-propenyl)-7(4H)-benzofuranone C19H20O5 ZWZOJVXHAOTSDM-GBRSUSRYSA-N C=CC[C@]12CC=CC(=O)[C@@]2(O)O[C@H]([C@H]1C)c1ccc2c(c1)OCO2 InChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3/t12-,17-,18+,19-/m1/s1 (2R,3S,3aS,7aS)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one 328.13 15126691 BXGC0038289 3-butyl-5-methylfuran-2(5H)-one C9H14O2 RCSATRMLXFVWIJ-SSDOTTSWSA-N CCCCC1=C[C@H](OC1=O)C InChI=1S/C9H14O2/c1-3-4-5-8-6-7(2)11-9(8)10/h6-7H,3-5H2,1-2H3/t7-/m1/s1 154.1 13548531 BXGC0038290 2''-O-Galloylisovitexin C28H24O14 VHHCLIKWPGQXHO-ZRJKONDKSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1OC(COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H](C1O)O)O)O InChI=1S/C28H24O14/c29-12-3-1-10(2-4-12)17-7-13(30)20-18(41-17)8-14(31)21(24(20)36)27-26(38)25(37)23(35)19(42-27)9-40-28(39)11-5-15(32)22(34)16(33)6-11/h1-8,19,23,25-27,29,31-38H,9H2/t19?,23-,25+,26?,27+/m1/s1 [(3S,4R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 584.12 44257729 BXGC0038291 n.a C26H36O10 XCZCCUNORLFCBF-JBIUDMTMSA-N OC[C@@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H36O10/c1-34-21-12-16(6-11-20(21)30)5-10-19(13-18(29)9-4-15-2-7-17(28)8-3-15)35-26-25(33)24(32)23(31)22(14-27)36-26/h2-3,6-8,11-12,18-19,22-33H,4-5,9-10,13-14H2,1H3/t18-,19-,22+,23-,24+,25+,26-/m1/s1 508.23 BXGC0038292 cis-annonacin C35H64O7 XNODZYPOIPVPRF-SWXNGZDQSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33-,34+/m0/s1 (2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 596.47 10698767 CHEMBL457276 BXGC0038293 (1S,2R,5R,6S,7R,8S,10R)-6-Acetoxy-2-Methoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide C18H24O6 IVGBVLQEASLHGO-REDUYKFESA-N CO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H]([C@@H]2OC(=O)C)C(=C)C(=O)O1)C InChI=1S/C18H24O6/c1-8-6-11-14(9(2)17(21)24-11)16(23-10(3)19)18(4)13(20)7-12(22-5)15(8)18/h8,11-12,14-16H,2,6-7H2,1,3-5H3/t8-,11+,12-,14-,15-,16+,18-/m1/s1 [(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate 336.16 54669754 CHEMBL1911133 BXGC0038294 Swietmanin J C27H34O7 VQAKTWWEFFMNHX-NSPWOVSHSA-N COC(=O)C[C@@H]1[C@](C)([C@@H](O)CC(=O)C1(C)C)[C@H]1CC[C@@]2(C(=CC(=O)O[C@H]2c2cocc2)C1=C)C InChI=1S/C27H34O7/c1-15-17(27(5)19(12-22(30)32-6)25(2,3)20(28)13-21(27)29)7-9-26(4)18(15)11-23(31)34-24(26)16-8-10-33-14-16/h8,10-11,14,17,19,21,24,29H,1,7,9,12-13H2,2-6H3/t17-,19-,21-,24-,26+,27+/m0/s1 methyl 2-[(1R,2R,3S)-2-[(1R,6S,8aR)-1-(furan-3-yl)-8a-methyl-5-methylidene-3-oxo-1,6,7,8-tetrahydroisochromen-6-yl]-3-hydroxy-2,6,6-trimethyl-5-oxocyclohexyl]acetate 470.23 44613657 CHEMBL1081400 BXGC0038295 n.a C30H50O2 FCMJTYFZRUKOPU-FFFKMGBISA-N CC(=CC/C=C(/[C@H]1CC[C@]2([C@@H]1[C@@H](O)C[C@@H]1[C@H]2[C@@H](C)C[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)\C)C InChI=1S/C30H50O2/c1-18(2)10-9-11-19(3)21-12-14-30(8)26-20(4)16-24-28(5,6)25(32)13-15-29(24,7)22(26)17-23(31)27(21)30/h10-11,20-27,31-32H,9,12-17H2,1-8H3/b19-11+/t20-,21+,22+,23-,24+,25+,26+,27-,29+,30+/m0/s1 442.38 BXGC0038296 Galasine C19H23NO7 ICRGIRKQLKQVJZ-ZOLWUENMSA-N CO[C@H]1[C@@H]2O[C@]32CCN([C@H]3[C@]2([C@@H]1O)OC(=O)c1c2cc(OC)c(c1)OC)C InChI=1S/C19H23NO7/c1-20-6-5-18-15(26-18)13(25-4)14(21)19(17(18)20)10-8-12(24-3)11(23-2)7-9(10)16(22)27-19/h7-8,13-15,17,21H,5-6H2,1-4H3/t13-,14-,15+,17-,18+,19+/m1/s1 377.15 101928118 BXGC0038297 hydropiperoside C39H40O17 VJVCHSAJVKCENR-QDCYMVOUSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H40O17/c40-19-28-33(47)35(49)36(50)38(53-28)56-39(21-52-31(45)17-8-23-3-12-26(42)13-4-23)37(54-32(46)18-9-24-5-14-27(43)15-6-24)34(48)29(55-39)20-51-30(44)16-7-22-1-10-25(41)11-2-22/h1-18,28-29,33-38,40-43,47-50H,19-21H2/b16-7+,17-8+,18-9+/t28 [(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 780.23 10350284 CHEMBL448091 BXGC0038298 n.a C19H26O3 JIFMUBGDQFHFCD-ZGUVULONSA-N O[C@@H]1C[C@H]2[C@@H]3CC(=O)[C@]4(C[C@]3(CC[C@@H]2C(C1=O)(C)C)C=C4)C InChI=1S/C19H26O3/c1-17(2)12-4-5-19-7-6-18(3,10-19)15(21)9-13(19)11(12)8-14(20)16(17)22/h6-7,11-14,20H,4-5,8-10H2,1-3H3/t11-,12+,13+,14-,18-,19+/m1/s1 302.19 BXGC0038299 Ephedrine C10H15NO KWGRBVOPPLSCSI-UHFFFAOYSA-N CNC(C(c1ccccc1)O)C InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3 2-(methylamino)-1-phenylpropan-1-ol 165.12 5032 86284 CHEMBL279157 BXGC0038300 n.a C27H39NO3 CLEXYFLHGFJONT-NTWFYATBSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@@]4(CC[C@@H]32)O[C@@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21-,23+,24-,26-,27+/m0/s1 425.29 BXGC0038301 Sophoranone C30H36O4 IORSRBKNYXPSDO-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)C1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3 7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 460.26 4482007 BXGC0038302 Desoxygambogenin C38H48O6 BYSLEZZCJZXNQG-OWATVDOJSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C38H48O6/c1-21(2)11-10-12-24(7)14-16-26-31(39)27(15-13-22(3)4)34-30(32(26)40)33(41)28-19-25-20-29-36(8,9)44-37(35(25)42,18-17-23(5)6)38(28,29)43-34/h11,13-14,17,19,25,29,39-40H,10,12,15-16,18,20H2,1-9H3/b24-14+/t25-,29?,37+,38-/m0/s1 600.35 16078252 CHEMBL3809214 BXGC0038303 Otostegin B C22H34O6 WYYAQYOZQLIYRP-XWPGLLMLSA-N CC(=O)O[C@@H]1C(=O)[C@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CC[C@]1(O2)COC(C1)O InChI=1S/C22H34O6/c1-13-16(25)17(27-14(2)23)18-19(3,4)7-6-8-20(18,5)22(13)10-9-21(28-22)11-15(24)26-12-21/h13,15,17-18,24H,6-12H2,1-5H3/t13-,15?,17+,18-,20-,21+,22+/m0/s1 394.24 101083716 BXGC0038304 8-Heptadecene, 9-octyl- C25H50 QEKKDSRVFBLJFX-UHFFFAOYSA-N CCCCCCCCC(=CCCCCCCC)CCCCCCCC InChI=1S/C25H50/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h22H,4-21,23-24H2,1-3H3 9-octylheptadec-8-ene 350.39 292287 BXGC0038305 helianthoside 2 C64H104O30 SNAUYRCWNWNXAE-NCXXKHKJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1 InChI=1S/C64H104O30/c1-24-36(70)40(74)44(78)53(85-24)92-50-47(81)56(88-31(21-66)49(50)91-52-43(77)37(71)28(67)22-83-52)89-35-13-14-61(7)32(60(35,5)6)12-15-62(8)33(61)11-10-26-27-18-59(3,4)16-17-64(27,34(69)19-63(26,62)9)58(82)94-57-51(38(72)29(68)23-84-57 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxyme 1352.66 44423116 CHEMBL388346 BXGC0038306 n.a C19H40 XOJVVFBFDXDTEG-KDURUIRLSA-N C[C@H](CCCC(C)C)CCC[C@H](CCCC(C)C)C InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3/t18-,19+ (6R,10S)-2,6,10,14-tetramethylpentadecane 268.31 25022101 BXGC0038307 hydracrylic acid C3H6O3 ALRHLSYJTWAHJZ-UHFFFAOYSA-N OCCC(=O)O InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) 3-hydroxypropanoic acid 90.03 68152 DB03688 3OH CHEMBL1205969 BXGC0038308 SMILASIDE D C43H46O20 NWHZEENLJLTZEU-RJISVSAVSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)OC(=O)C)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H46O20/c1-23(45)59-40-33(21-57-34(49)16-9-25-6-13-28(47)30(18-25)55-2)62-43(63-42-39(54)38(53)37(52)32(20-44)60-42,22-58-35(50)15-8-24-4-11-27(46)12-5-24)41(40)61-36(51)17-10-26-7-14-29(48)31(19-26)56-3/h4-19,32-33,37-42,44,46-48,52-54H,20-22H [(2S,3S,4R,5R)-4-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop- 882.26 11593149 CHEMBL490680 BXGC0038309 n.a C29H36O16 YKBRODKARMTLPL-FISWCKRYSA-N OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C29H36O16/c30-11-19-22(36)23(37)25(39)29(43-19)42-12-20-27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)24(38)26(40)28(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20+,22+,23+,24+,25-,26+,27-,28+,29+/m0/s1 640.2 BXGC0038310 n.a C24H34O7 RNDWZQXNUMCQMZ-WERSQPBISA-N CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CCC[C@]2([C@H]2[C@@]31[C@H](O)[C@H](C(=C)C3=O)[C@H](C2)O)C)COC(=O)C InChI=1S/C24H34O7/c1-12-19-15(27)9-17-23(5)8-6-7-22(4,11-30-13(2)25)16(23)10-18(31-14(3)26)24(17,20(12)28)21(19)29/h15-19,21,27,29H,1,6-11H2,2-5H3/t15-,16+,17-,18+,19+,21+,22+,23+,24-/m0/s1 434.23 86302343 CHEMBL3233965 BXGC0038311 Delcorine C26H41NO7 XTLROSDJDZHIIK-BQDIUNITSA-N COC[C@@]12CC[C@@H]([C@]34[C@H]2[C@@H](O)[C@]2([C@@H]3N(C1)CC)OCO[C@@]12[C@H]2[C@@H]4C[C@H]([C@H]2OC)[C@@H](C1)OC)OC InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19+,20-,21+,22+,23+,24+,25+,26+/m0/s1 479.29 11972603 BXGC0038312 n.a C19H26O5 YPHAFAJGXXTXQP-SZPYZAKCSA-N O=C(C(C)C)O[C@H]1C/C=C(\C)/[C@@H](O)C[C@@H]2[C@@H](/C=C/1\C)OC(=O)C2=C InChI=1S/C19H26O5/c1-10(2)18(21)23-16-7-6-11(3)15(20)9-14-13(5)19(22)24-17(14)8-12(16)4/h6,8,10,14-17,20H,5,7,9H2,1-4H3/b11-6+,12-8+/t14-,15-,16-,17+/m0/s1 334.18 BXGC0038313 Pinocembrin chalcone C15H12O4 LOYXTWZXLWHMBX-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)C(=O)C=Cc1ccccc1 InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H 3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one 256.07 460718 BXGC0038314 D-Dehydroascorbic acid C6H6O6 SBJKKFFYIZUCET-MVHIGOERSA-N OC[C@H]([C@@H]1OC(=O)C(=O)C1=O)O InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m1/s1 (5S)-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,3,4-trione 174.02 9815359 BXGC0038315 mesaconitine C33H45NO11 XUHJBXVYNBQQBD-SPQGDMKPSA-N COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31 631.3 118701205 BXGC0038316 Cholesterol C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 386.35 5997 DB04540 CLR 20192 CHEMBL112570 BXGC0038317 Selina-3,11-dien-14-al C15H22O HAGXJRWOGHAEIY-SULGFLJSSA-N O=CC1=CCC[C@]2(C1C[C@@H](CC2)C(=C)C)C InChI=1S/C15H22O/c1-11(2)12-6-8-15(3)7-4-5-13(10-16)14(15)9-12/h5,10,12,14H,1,4,6-9H2,2-3H3/t12-,14?,15-/m1/s1 (4aR,7R)-4a-methyl-7-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carbaldehyde 218.17 6431304 BXGC0038318 Piperkadsin A C21H24O5 JSWLJDNWLQCBNE-PAGBRTJLSA-N C=CCC1=C[C@](OC)(C(=CC1=O)OC)/C(=C/c1ccc(c(c1)OC)O)/C InChI=1S/C21H24O5/c1-6-7-16-13-21(26-5,20(25-4)12-18(16)23)14(2)10-15-8-9-17(22)19(11-15)24-3/h6,8-13,22H,1,7H2,2-5H3/b14-10+/t21-/m1/s1 (4R)-4-[(E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one 356.16 11717379 CHEMBL526286 BXGC0038319 Campholic acid C10H18O2 JDFOIACPOPEQLS-UHFFFAOYSA-N CC1CCC(C1(C)C)(C)C(=O)O InChI=1S/C10H18O2/c1-7-5-6-10(4,8(11)12)9(7,2)3/h7H,5-6H2,1-4H3,(H,11,12) 1,2,2,3-tetramethylcyclopentane-1-carboxylic acid 170.13 520510 BXGC0038320 (2R)-5-Hydroxy-7,2',3'-trimethoxyflavanone C18H18O6 PWHHFNGLEOMEAA-OAHLLOKOSA-N COc1cc2O[C@H](CC(=O)c2c(c1)O)c1cccc(c1OC)OC InChI=1S/C18H18O6/c1-21-10-7-12(19)17-13(20)9-15(24-16(17)8-10)11-5-4-6-14(22-2)18(11)23-3/h4-8,15,19H,9H2,1-3H3/t15-/m1/s1 (2R)-2-(2,3-dimethoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one 330.11 9996718 BXGC0038321 n.a C23H32O5 SRCJXKXKNAJRTJ-BISBRFNCSA-N CC(CO[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)OC(=O)C(=C)C)C InChI=1S/C23H32O5/c1-12(2)10-27-21-18-14(5)11-26-20(18)19(24)16-8-9-17(15(6)23(16,21)7)28-22(25)13(3)4/h11-12,15-17,21H,3,8-10H2,1-2,4-7H3/t15-,16+,17-,21+,23+/m0/s1 388.22 BXGC0038322 Kavain C14H14O3 XEAQIWGXBXCYFX-GUOLPTJISA-N COC1=CC(=O)O[C@H](C1)/C=C/c1ccccc1 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1 (2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one 230.09 5281565 CHEMBL578607 BXGC0038323 SAGITTINE D C27H42O6 JRSFSLRWEYOFKG-WJSBELDJSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OC(=O)C)OC[C@@]1(C)CCC[C@H]2C1=CC[C@@H]1[C@]2(C)CC[C@](C1)(C)C=C InChI=1S/C27H42O6/c1-6-25(3)12-13-27(5)18(14-25)9-10-19-20(27)8-7-11-26(19,4)16-31-24-23(32-17(2)29)22(30)21(15-28)33-24/h6,10,18,20-24,28,30H,1,7-9,11-16H2,2-5H3/t18-,20-,21-,22-,23+,24+,25-,26+,27-/m0/s1 [(2R,3R,4S,5S)-2-[[(1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate 462.3 11641229 CHEMBL481067 BXGC0038324 n.a C27H28O11 RCKCYCDBDYUIGM-OBZVFWKUSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27+/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[[(1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl]oxymethyl]phenoxy]oxan-3-yl] benzoate 528.16 92212918 BXGC0038325 Isolariciresinol C20H24O6 OGFXBIXJCWAUCH-ZQGRQUNCSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@H]([C@H]1CO)c1ccc(c(c1)OC)O)O InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20+/m0/s1 (6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol 360.16 11631864 BXGC0038326 Rhoifolin C27H30O14 RPMNUQRUHXIGHK-SMRHRDDYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H](C([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23?,24+,25+,26-,27+/m0/s1 7-[(2S,3R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 5483904 BXGC0038327 (S)-(+)-2-Hexanol C6H14O QNVRIHYSUZMSGM-LURJTMIESA-N CCCC[C@@H](O)C InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m0/s1 (2S)-hexan-2-ol 102.1 638097 BXGC0038328 Wallichoside C20H28O8 GTPYMQNYDRMGEN-UHFFFAOYSA-N OCCc1c(C)cc2c(c1C)C(=O)C(C2OC1OC(CO)C(C(C1O)O)O)C InChI=1S/C20H28O8/c1-8-6-12-14(9(2)11(8)4-5-21)15(23)10(3)19(12)28-20-18(26)17(25)16(24)13(7-22)27-20/h6,10,13,16-22,24-26H,4-5,7H2,1-3H3 6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one 396.18 322489 BXGC0038329 iodoform CHI3 OKJPEAGHQZHRQV-UHFFFAOYSA-N IC(I)I InChI=1S/CHI3/c2-1(3)4/h1H iodoform 393.72 6374 CHEMBL1451116 BXGC0038330 octacosanoate C28H56O2 UTOPWMOLSKOLTQ-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1 octacosanoate 423.42 5461029 BXGC0038331 n.a C21H26O7 KDVJSVPEOZSZGS-LATRNWQMSA-N CO[C@H]([C@H]1CO[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C21H26O7/c1-25-18-8-12(4-6-16(18)23)20(27-3)15-11-28-21(14(15)10-22)13-5-7-17(24)19(9-13)26-2/h4-9,14-15,20-24H,10-11H2,1-3H3/t14-,15-,20-,21+/m0/s1 390.17 BXGC0038332 Laricitin 3-O-(6-beta-D-glucopyranosyl-beta-D-glucopyranoside) C28H32O18 JUNGQERXHWTHAD-GNDQXLCUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3cc(O)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O18/c1-41-13-3-8(2-11(32)17(13)33)25-26(20(36)16-10(31)4-9(30)5-12(16)43-25)46-28-24(40)22(38)19(35)15(45-28)7-42-27-23(39)21(37)18(34)14(6-29)44-27/h2-5,14-15,18-19,21-24,27-35,37-40H,6-7H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 656.16 102401707 BXGC0038333 28281-49-4 C10H10O3 RVBJGSPBFIUTTR-UHFFFAOYSA-N CCC(=O)c1ccc2c(c1)OCO2 InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3 1-(1,3-benzodioxol-5-yl)propan-1-one 178.06 95682 CHEMBL453952 BXGC0038334 Haplopine C13H11NO4 WXPKAFIGBNLGNT-UHFFFAOYSA-N COc1c(=O)ccc2c1[nH]c1occc1c2OC InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,14H,1-2H3 4,8-dimethoxy-9H-furo[2,3-b]quinolin-7-one 245.07 CHEMBL400257 BXGC0038335 (+)-Pinellic acid C18H34O5 MDIUMSLCYIJBQC-AUXPREMHSA-N CCCCC[C@H]([C@@H](/C=C/[C@@H](CCCCCCCC(=O)O)O)O)O InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m1/s1 (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoic acid 330.24 9923590 BXGC0038336 n.a C15H22O3 NVTYJBBZLQJJLC-CABZTGNLSA-N C[C@H](C1=CCC(C1)(C)C)CC1=C(O)C(=O)[C@H](C1)O InChI=1S/C15H22O3/c1-9(10-4-5-15(2,3)8-10)6-11-7-12(16)14(18)13(11)17/h4,9,12,16-17H,5-8H2,1-3H3/t9-,12-/m0/s1 250.16 BXGC0038337 (2S)-2-Hydroxy-2-(4-chlorobenzyl)-2,3-dihydrobenzofuran-3-one C15H11ClO3 SGHMQSOFJHQKCW-HNNXBMFYSA-N Clc1ccc(cc1)C[C@]1(O)Oc2c(C1=O)cccc2 InChI=1S/C15H11ClO3/c16-11-7-5-10(6-8-11)9-15(18)14(17)12-3-1-2-4-13(12)19-15/h1-8,18H,9H2/t15-/m0/s1 (2S)-2-[(4-chlorophenyl)methyl]-2-hydroxy-1-benzofuran-3-one 274.04 101077897 BXGC0038338 n.a C21H32O9 HJSYMSKGABCBPS-UYJJNELGSA-N O=C[C@@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H32O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h7,9-18,20,23-26H,3-6,8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1 428.2 BXGC0038339 Methylephedrine C11H17NO FMCGSUUBYTWNDP-KOLCDFICSA-N O[C@@H]([C@H](N(C)C)C)c1ccccc1 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m1/s1 (1R,2R)-2-(dimethylamino)-1-phenylpropan-1-ol 179.13 5706040 BXGC0038340 subamolide B C20H36O4 YLCXJNOKPGBEPM-DPBVHHOFSA-N CCCCCCCCCCCCC/C=C\1/C(=O)O[C@@]([C@@H]1O)(C)OC InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3/b17-16+/t18-,20-/m1/s1 (3E,4R,5R)-4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one 340.26 16104907 CHEMBL220075 BXGC0038341 Holantosine A C28H47NO6 XPLAXRSHXHPUNS-SQBDURDDSA-N COC1C[C@H](O[C@H]2CC[C@]3(C(C2)CCC2C3CC[C@]34[C@]2(O)CC[C@@H]4[C@@](OC3)(C)O)C)OC([C@H]1N)C InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16?,17?,18-,19?,20?,21?,22+,23-,24+,25-,26-,27-,28-/m0/s1 493.34 11972366 BXGC0038342 Erythrodiol diacetate C34H54O4 DGYMSRDXTBOSQL-HYOGYQTGSA-N CC(=O)OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C InChI=1S/C34H54O4/c1-22(35)37-21-34-18-16-29(3,4)20-25(34)24-10-11-27-31(7)14-13-28(38-23(2)36)30(5,6)26(31)12-15-33(27,9)32(24,8)17-19-34/h10,25-28H,11-21H2,1-9H3/t25-,26-,27+,28-,31-,32+,33+,34+/m0/s1 [(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate 526.4 21633449 CHEMBL501812 BXGC0038343 (?)-2,3-Didemethyldemecolcine C19H21NO5 YSXQEHHKJXNICL-ZDUSSCGKSA-N CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)O)O InChI=1S/C19H21NO5/c1-20-13-6-4-10-8-15(22)18(23)19(25-3)17(10)11-5-7-16(24-2)14(21)9-12(11)13/h5,7-9,13,20,22-23H,4,6H2,1-3H3/t13-/m0/s1 (7S)-2,3-dihydroxy-1,10-dimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one 343.14 11393749 CHEMBL516513 BXGC0038344 Telocinobufatoxin C38H58N4O9 NVQQTFUNFWUIQD-KAQSRPFMSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCCCC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C)O InChI=1S/C38H58N4O9/c1-35-17-13-25(51-32(45)10-6-4-3-5-9-30(43)42-29(33(46)47)8-7-21-41-34(39)40)22-37(35,48)19-15-28-27(35)14-18-36(2)26(16-20-38(28,36)49)24-11-12-31(44)50-23-24/h11-12,23,25-29,48-49H,3-10,13-22H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)/t (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid 714.42 156077 BXGC0038345 6'-O-Feruloyl-Desglucouzarin C39H52O12 OQQLWHSEFACXNN-SDSYWWGPSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C39H52O12/c1-37-13-10-24(18-23(37)6-7-27-26(37)11-14-38(2)25(12-15-39(27,38)46)22-17-32(42)48-19-22)50-36-35(45)34(44)33(43)30(51-36)20-49-31(41)9-5-21-4-8-28(40)29(16-21)47-3/h4-5,8-9,16-17,23-27,30,33-36,40,43-46H,6-7,10-15,18-20H2,1-3H3/b9-5+/ [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop 712.35 44573470 CHEMBL510977 BXGC0038346 n.a C24H30O7 SITDJJDXDVFCAP-NPMXOYFQSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)OC)OC(=O)C)C InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3/t15-,23+/m0/s1 [(1S,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate 430.2 38347552 BXGC0038347 n.a C35H46O21 QYTFJIYFROLYIP-JCRPVOFJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C=Cc3ccc(c(c3)O)O)O[C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O21/c36-11-20-24(43)27(46)29(48)33(52-20)55-31-26(45)22(13-51-23(42)6-3-14-1-4-16(38)18(40)9-14)54-35(50-8-7-15-2-5-17(39)19(41)10-15)32(31)56-34-30(49)28(47)25(44)21(12-37)53-34/h1-6,9-10,20-22,24-41,43-49H,7-8,11-13H2/t20-,21-,22-,24-,25- 802.25 BXGC0038348 n.a C43H48O15 LNAAQXSLJAONSW-POIQLQNUSA-N COc1ccc(c(c1)OC)[C@@H]1c2c(cc(c3c2O[C@@H]([C@H](C3)OC(=O)C)c2cc(OC)c(c(c2)OC)OC)OC)O[C@@H]([C@H]1OC(=O)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C43H48O15/c1-21(44)55-35-19-27-29(48-5)20-30-37(40(27)58-38(35)23-14-31(49-6)41(53-10)32(15-23)50-7)36(26-13-12-25(46-3)18-28(26)47-4)43(56-22(2)45)39(57-30)24-16-33(51-8)42(54-11)34(17-24)52-9/h12-18,20,35-36,38-39,43H,19H2,1-11H3/t35-,36+,38+,3 804.3 BXGC0038349 2-methyldodecan-5-one C13H26O SMRKAPSTEFVTEH-UHFFFAOYSA-N CCCCCCCC(=O)CCC(C)C InChI=1S/C13H26O/c1-4-5-6-7-8-9-13(14)11-10-12(2)3/h12H,4-11H2,1-3H3 2-methyldodecan-5-one 198.2 5319599 BXGC0038350 kurarinone C25H28O6 XRYVAQQLDYTHCL-WNSKOXEYSA-N CC(=CC[C@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 424.19 6565899 BXGC0038351 2-Methoxy-3-hydroxy-6-(beta-D-glucopyranosyloxy)benzoic acid 2-(beta-D-glucopyranosyloxy)benzyl ester C27H34O16 GDICUPUSTBIHCU-WRXRYXBBSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(ccc(c2OC)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O16/c1-38-24-12(30)6-7-14(41-27-23(36)21(34)19(32)16(9-29)43-27)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1 [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 614.18 57333283 BXGC0038352 3-Hydroxy-7,8-dihydro-.beta.-ionol C13H20O2 GGHORLDEHPNAFJ-UHFFFAOYSA-N OC1C=C(C)C(C(C1)(C)C)C#CC(O)C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10-12,14-15H,8H2,1-4H3 4-(3-hydroxybut-1-ynyl)-3,5,5-trimethylcyclohex-2-en-1-ol 208.15 519379 BXGC0038353 n.a C15H22O3 FPOORCYPPCUIJT-CABCVRRESA-N OC[C@@](C1=CC2=C(C)C(=O)CC[C@]2(CC1)C)(O)C InChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h8,16,18H,4-7,9H2,1-3H3/t14-,15+/m1/s1 250.16 BXGC0038354 1,4-PENTADIENE C5H8 QYZLKGVUSQXAMU-UHFFFAOYSA-N C=CCC=C InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 penta-1,4-diene 68.06 11587 BXGC0038355 Claulansine I C18H17NO2 QVEMARUSFKFNJG-UHFFFAOYSA-N O=Cc1cc2c(c(c1CC=C(C)C)O)[nH]c1c2cccc1 InChI=1S/C18H17NO2/c1-11(2)7-8-13-12(10-20)9-15-14-5-3-4-6-16(14)19-17(15)18(13)21/h3-7,9-10,19,21H,8H2,1-2H3 1-hydroxy-2-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde 279.13 57409553 CHEMBL2036040 BXGC0038356 Gelsedine C19H24N2O3 LDBVYQSHIPCQPT-CTSQFDBHSA-N CC[C@H]1N[C@@H]2[C@@H]3[C@H]1C[C@H]([C@]1(C2)c2ccccc2N(C1=O)OC)OC3 InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3/t11-,12+,14-,15+,17-,19+/m1/s1 328.18 21589070 CHEMBL476885 BXGC0038357 5'-Hydroxymorin C15H10O8 GCWMEFUMPZHUFF-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(cc1O)O InChI=1S/C15H10O8/c16-5-1-10(20)12-11(2-5)23-15(14(22)13(12)21)6-3-8(18)9(19)4-7(6)17/h1-4,16-20,22H 3,5,7-trihydroxy-2-(2,4,5-trihydroxyphenyl)chromen-4-one 318.04 16113029 BXGC0038358 Rosmaquinone C20H24O5 IQNNDXVLTVLXLJ-FORWCCJISA-N O[C@H]1C2=C(C(=O)C(=O)C(=C2)C(C)C)[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3 InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,22H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1 344.16 23243691 CHEMBL1079895 BXGC0038359 Cyclo(Tyr-Val) C14H18N2O3 LMDVFSHGYANGRP-RYUDHWBXSA-N CC([C@@H]1N=C(O)[C@@H](N=C1O)Cc1ccc(cc1)O)C InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18)/t11-,12-/m0/s1 (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione 262.13 56929107 BXGC0038360 cosatrienoic acid C20H34O2 BBWMTEYXFFWPIF-UHFFFAOYSA-N CCCCCCCCCCCCCC=CC=CC=CC(=O)O InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H,21,22) icosa-2,4,6-trienoic acid 306.26 157667 BXGC0038361 Methyl (1S,4As,7R,7As)-4'-[(R)-Hydroxy-(4-Hydroxy-3-Methoxyphenyl)Methyl]-5'-Oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyspiro[4A,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate C27H30O14 SERITHPGXJNZPQ-WVFRXHQUSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](c2ccc(c(c2)OC)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O14/c1-36-16-7-11(3-4-15(16)29)19(30)13-8-27(41-24(13)35)6-5-12-14(23(34)37-2)10-38-25(18(12)27)40-26-22(33)21(32)20(31)17(9-28)39-26/h3-8,10,12,17-22,25-26,28-33H,9H2,1-2H3/t12-,17-,18-,19-,20-,21+,22-,25+,26+,27-/m1/s1 methyl (1S,4aS,7R,7aS)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 578.16 46881626 CHEMBL1077225 BXGC0038362 l-Zingiberene C15H24 KKOXKGNSUHTUBV-MLCCFXAWSA-N CC(=CCC[C@@H](C1CC=C(C=C1)C)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15?/m0/s1 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene 204.19 57386731 BXGC0038363 Coronarin B C20H30O4 PMTMAICXMDKYOW-UHFFFAOYSA-N O=CC1C=CC(OOC1O)C1C(=C)CCC2C1(C)CCCC2(C)C InChI=1S/C20H30O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)17(13)15-8-7-14(12-21)18(22)24-23-15/h7-8,12,14-18,22H,1,5-6,9-11H2,2-4H3 7-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-hydroxy-4,7-dihydro-3H-dioxepine-4-carbaldehyde 334.21 5316081 BXGC0038364 Stenantherine C19H21NO4 VXYDNYIPLBSIQS-GFCCVEGCSA-N COc1c2c3[C@H](NCCc3c(c1OC)OC)Cc1c2c(O)ccc1 InChI=1S/C19H21NO4/c1-22-17-11-7-8-20-12-9-10-5-4-6-13(21)14(10)16(15(11)12)18(23-2)19(17)24-3/h4-6,12,20-21H,7-9H2,1-3H3/t12-/m1/s1 (6aR)-1,2,3-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-ol 327.15 189607 BXGC0038365 8-Methoxy-2-phenethylchromone C18H16O3 ZNQDWWWTGJNVBY-UHFFFAOYSA-N COc1cccc2c1oc(CCc1ccccc1)cc2=O InChI=1S/C18H16O3/c1-20-17-9-5-8-15-16(19)12-14(21-18(15)17)11-10-13-6-3-2-4-7-13/h2-9,12H,10-11H2,1H3 8-methoxy-2-(2-phenylethyl)chromen-4-one 280.11 71391868 BXGC0038366 n.a C38H40N4 XISKMNBBUQQBBE-SJRFOFPRSA-N C/C=C/1\CN2CC[C@]34[C@H]2C[C@H]1C1=CN2c5ccccc5[C@@]56[C@H]2C(=CN([C@@H]31)c1c4cccc1)[C@@H]1C[C@H]6N(CC5)C/C/1=C\C InChI=1S/C38H40N4/c1-3-23-19-39-15-13-37-29-9-5-8-12-32(29)42-22-28-26-18-34-38(14-16-40(34)20-24(26)4-2)30-10-6-7-11-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h3-12,21-22,25-26,33-36H,13-20H2,1-2H3/b23-3+,24-4+,27-21?,28-22?/t25-,26-,33-,34-,35- 552.33 BXGC0038367 Cyanidin 3-arabinoside cation C20H18O10 KUCVMQMKRICXJC-DEYWJSPQSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O10/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24)/p+1/t14-,17-,18+,20-/m0/s1 (2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol 420.11 12137509 BXGC0038368 4,5-Dihydro-5'alpha-hydroxy-4'alpha-methoxy-6a,12a-dehydro-alpha-toxicarol C24H24O9 WEGGPFLVYOINNT-DHIUTWEWSA-N CO[C@@H]1c2c(cc(c3c2oc2COc4c(c2c3=O)cc(c(c4)OC)OC)O)OC([C@@H]1O)(C)C InChI=1S/C24H24O9/c1-24(2)23(27)22(30-5)19-15(33-24)7-11(25)18-20(26)17-10-6-13(28-3)14(29-4)8-12(10)31-9-16(17)32-21(18)19/h6-8,22-23,25,27H,9H2,1-5H3/t22-,23-/m1/s1 456.14 5324510 BXGC0038369 notoginsenoside R2 C41H70O13 FNIRVWPHRMMRQI-PGOMJGFXSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(h 770.48 21599925 CHEMBL3357162 BXGC0038370 Cimicidanol C30H44O5 IGPRVRMPUFGMJK-LLGPNKIBSA-N C[C@@H]([C@H]1C(=O)C[C@@]2([C@]1(C)C[C@H](O)[C@@]13C2=CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC(=O)[C@@H]1OC1(C)C InChI=1S/C30H44O5/c1-16(12-17(31)24-26(4,5)35-24)23-18(32)13-27(6)20-9-8-19-25(2,3)21(33)10-11-29(19)15-30(20,29)22(34)14-28(23,27)7/h9,16,19,21-24,33-34H,8,10-15H2,1-7H3/t16-,19+,21+,22+,23+,24+,27+,28-,29-,30+/m1/s1 484.32 10413064 BXGC0038371 lycojaponicumin A C16H21NO4 WGVQKABRYXBLGW-WUZBVLBZSA-N O=C1C[C@H]2[C@@]3([C@@]41[C@H]1CCN([C@H]4CC3)O1)C(=O)C[C@@](C2)(C)O InChI=1S/C16H21NO4/c1-14(20)7-9-6-11(18)16-10(17-5-3-13(16)21-17)2-4-15(9,16)12(19)8-14/h9-10,13,20H,2-8H2,1H3/t9-,10+,13-,14+,15-,16+/m1/s1 291.15 60145017 BXGC0038372 Deltoin C19H20O5 SKWHTELMVBBPHJ-KHPPLWFESA-N O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O/C=C(\C(=O)C)/C)(C)C InChI=1S/C19H20O5/c1-11(12(2)20)10-22-19(3,4)17-8-14-7-13-5-6-18(21)24-15(13)9-16(14)23-17/h5-7,9-10,17H,8H2,1-4H3/b11-10- 2-[2-[(Z)-2-methyl-3-oxobut-1-enoxy]propan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one 328.13 5316507 BXGC0038373 (3Ar,5As,8S,8As)-3A,5A-Dihydroxy-1,5,8-Trimethyl-7,8,8A,9-Tetrahydro-6H-Azuleno[6,5-B]Furan-2-One C15H20O4 SEOLELWZKNPODR-YFZRIKAGSA-N O=C1O[C@]2(C(=C1C)C[C@@H]1[C@@](C(=C2)C)(O)CC[C@@H]1C)O InChI=1S/C15H20O4/c1-8-4-5-14(17)9(2)7-15(18)12(6-11(8)14)10(3)13(16)19-15/h7-8,11,17-18H,4-6H2,1-3H3/t8-,11-,14+,15+/m0/s1 (3aR,5aS,8S,8aS)-3a,5a-dihydroxy-1,5,8-trimethyl-7,8,8a,9-tetrahydro-6H-azuleno[6,5-b]furan-2-one 264.14 46211180 CHEMBL1095577 BXGC0038374 n.a C38H50O5 DMVVPCKVKZAQOX-ORCUYGCWSA-N C/C(=C\C[C@]12C[C@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1cccc(c1)O)CC=C(C)C)(C)C)/CCC=C(C)C InChI=1S/C38H50O5/c1-24(2)12-10-13-27(7)19-20-37-23-29(17-16-25(3)4)36(8,9)38(35(37)43,21-18-26(5)6)34(42)31(33(37)41)32(40)28-14-11-15-30(39)22-28/h11-12,14-16,18-19,22,29,39,41H,10,13,17,20-21,23H2,1-9H3/b27-19+/t29-,37-,38+/m0/s1 586.37 BXGC0038375 n.a C42H46O14 BWQWHYFCGVAVFT-KBEQUYCDSA-N COc1ccc(c(c1)OC)[C@@H]1[C@H](OC(=O)C)[C@H](Oc2c1c1O[C@@H]([C@H](Cc1c(c2)OC)OC(=O)C)c1ccc(c(c1)OC)OC)c1cc(OC)c(c(c1)OC)OC InChI=1S/C42H46O14/c1-21(43)53-35-19-27-30(48-6)20-32-37(40(27)56-38(35)23-11-14-28(46-4)31(15-23)49-7)36(26-13-12-25(45-3)18-29(26)47-5)42(54-22(2)44)39(55-32)24-16-33(50-8)41(52-10)34(17-24)51-9/h11-18,20,35-36,38-39,42H,19H2,1-10H3/t35-,36-,38+,39+,42- 774.29 BXGC0038376 p-coumaroyltyramine C17H17NO3 RXGUTQNKCXHALN-UHFFFAOYSA-N Oc1ccc(cc1)CCN=C(C=Cc1ccc(cc1)O)O InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21) 3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 283.12 89322 BXGC0038377 n.a C21H24O12 YTWMGUMEJTUBEI-QOUKUZOOSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c(c2O)C(=O)CCc2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O12/c22-7-14-16(28)18(30)19(31)21(32-14)33-20-13(27)6-12(26)15(17(20)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,16,18-19,21-23,25-31H,2,4,7H2/t14-,16-,18+,19-,21+/m1/s1 468.13 BXGC0038378 Ipomoeamarone C15H22O3 WOFDWNOSFDVCDF-CABCVRRESA-N CC(CC(=O)C[C@]1(C)CC[C@@H](O1)c1cocc1)C InChI=1S/C15H22O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7,10-11,14H,4,6,8-9H2,1-3H3/t14-,15+/m1/s1 1-[(2S,5R)-5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one 250.16 442379 BXGC0038379 7beta-Acetoxy-9-acetylspicataxine C41H55NO13 NCVLHUMLSYFYEW-QJRDYPDMSA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H]([C@@]31CO3)[C@H](OC(=O)C)[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C41H55NO13/c1-21-30(50-22(2)43)17-28-35(52-24(4)45)37-40(9,38(54-26(6)47)36(53-25(5)46)34(21)39(28,7)8)31(51-23(3)44)19-32(41(37)20-49-41)55-33(48)18-29(42(10)11)27-15-13-12-14-16-27/h12-16,28-32,35-38H,17-20H2,1-11H3/t28-,29+,30-,31-,32-,35+,36+ 769.37 5319245 BXGC0038380 Ethyl trans-4-decenoate C12H22O2 AWNIQMQADACLCJ-CMDGGOBGSA-N CCCCC/C=C/CCC(=O)OCC InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8+ ethyl (E)-dec-4-enoate 198.16 5362583 BXGC0038381 Tingenone C28H36O3 WSTYNZDAOAEEKG-GWJSGULQSA-N C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1 (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione 420.27 101520 CHEMBL432519 BXGC0038382 (-)-Gynuraone C10H10O4 COBAEYCUCRUGRP-MLUIRONXSA-N C[C@H]1Oc2cccc(c2C(=O)[C@@H]1O)O InChI=1S/C10H10O4/c1-5-9(12)10(13)8-6(11)3-2-4-7(8)14-5/h2-5,9,11-12H,1H3/t5-,9-/m1/s1 (2R,3R)-3,5-dihydroxy-2-methyl-2,3-dihydrochromen-4-one 194.06 54582272 CHEMBL1765413 BXGC0038383 n.a C30H46O6 YOTJBGVSVFKNEU-LMSCMDSGSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C(=O)O InChI=1S/C30H46O6/c1-17(16-31)18-8-13-30(25(35)36)15-14-27(3)19(23(18)30)6-7-20-26(2)11-10-22(32)29(5,24(33)34)21(26)9-12-28(20,27)4/h18-23,31-32H,1,6-16H2,2-5H3,(H,33,34)(H,35,36)/t18-,19+,20+,21+,22+,23+,26+,27+,28+,29+,30-/m0/s1 502.33 BXGC0038384 n.a C18H13NO4 KSGDMYJIAGEDPQ-UHFFFAOYSA-N COc1cc2cc[nH]c3c2c(c1OC)c1C=CC(=O)C(=O)C=c31 InChI=1S/C18H13NO4/c1-22-14-7-9-5-6-19-17-11-8-13(21)12(20)4-3-10(11)16(15(9)17)18(14)23-2/h3-8,19H,1-2H3 307.08 BXGC0038385 EUPACUNOXIN C22H28O8 QGXSKKOWDFZPIV-CXDYXSGLSA-N CC(=O)O[C@H]1C[C@H](O)/C(=C\[C@H]([C@@H]2[C@@H](/C=C\1/C)OC(=O)C2=C)OC(=O)[C@]1(C)O[C@@H]1C)/C InChI=1S/C22H28O8/c1-10-7-18(29-21(26)22(6)13(4)30-22)19-12(3)20(25)28-17(19)8-11(2)16(9-15(10)24)27-14(5)23/h7-8,13,15-19,24H,3,9H2,1-2,4-6H3/b10-7-,11-8-/t13-,15+,16+,17-,18-,19+,22-/m1/s1 [(3aS,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate 420.18 5281451 CHEMBL484877 BXGC0038386 alisol C 23-acetate C32H48O6 KOOCQNIPRJEMDH-QSKXMHMESA-N CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26+,27-,30+,31+,32+/m1/s1 [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate 528.35 14036813 BXGC0038387 JBNNEBXFMFDBSS-UHFFFAOYSA-N C11H18O JBNNEBXFMFDBSS-UHFFFAOYSA-N C=CC1=C(C)CC(CC1(C)C)O InChI=1S/C11H18O/c1-5-10-8(2)6-9(12)7-11(10,3)4/h5,9,12H,1,6-7H2,2-4H3 4-ethenyl-3,5,5-trimethylcyclohex-3-en-1-ol 166.14 91753281 BXGC0038388 3Alpha-Acetoxy-27-Hydroxylup-20(29)-En-24-Oic Acid C32H50O5 SFMBHTKBXIQXHJ-LBIUZANVSA-N OC[C@@]12CC[C@@]3([C@@H]([C@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)O)OC(=O)C)[C@@H](CC3)C(=C)C)C InChI=1S/C32H50O5/c1-19(2)21-10-13-28(4)16-17-32(18-33)22(26(21)28)8-9-23-29(5)14-12-25(37-20(3)34)31(7,27(35)36)24(29)11-15-30(23,32)6/h21-26,33H,1,8-18H2,2-7H3,(H,35,36)/t21-,22+,23+,24+,25+,26+,28+,29+,30+,31+,32-/m0/s1 (1R,3aR,5aS,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(hydroxymethyl)-3a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid 514.37 21575462 50259880 CHEMBL499293 BXGC0038389 n.a C19H32O8 QFTPTUOKFIIFJH-KFQSIWDGSA-N OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)[C@@H](C)CC(=O)CC2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+/t10-,11+,13+,14+,15-,16+,17+,19+/m0/s1 388.21 129416168 BXGC0038390 Acetic acid [(2S)-2alpha-(4-methoxy-1,3-benzodioxole-6-yl)-4alpha-(hydroxymethyl)-5alpha-(3,4,5-trimethoxyphenyl)tetrahydrofuran]-3beta-ylmethyl ester C25H30O10 XVJHXVOMXKSXLD-BSWISCRUSA-N OC[C@@H]1[C@@H](O[C@@H]([C@H]1COC(=O)C)c1cc(OC)c2c(c1)OCO2)c1cc(OC)c(c(c1)OC)OC InChI=1S/C25H30O10/c1-13(27)32-11-17-16(10-26)22(14-6-18(28-2)24(31-5)19(7-14)29-3)35-23(17)15-8-20(30-4)25-21(9-15)33-12-34-25/h6-9,16-17,22-23,26H,10-12H2,1-5H3/t16-,17-,22-,23+/m0/s1 [(2S,3R,4R,5R)-4-(hydroxymethyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl acetate 490.18 11948662 CHEMBL465549 BXGC0038391 cis,cis-7,10,-Hexadecadienal C16H28O WIWVOAOSGQCJSL-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCC=O InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h6-7,9-10,16H,2-5,8,11-15H2,1H3/b7-6-,10-9- (7Z,10Z)-hexadeca-7,10-dienal 236.21 5365665 BXGC0038392 Ambonic acid C31H48O3 HTNUCKDQVIZWMJ-AMIGDOOGSA-N C=C([C@H](C(=O)O)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)/t20-,21-,22-,23+,24+,28-,29+,30-,31+/m1/s1 468.36 101286242 CHEMBL3953079 BXGC0038393 n.a C20H24O7 LHQJDCXEZZAFKD-JSNMRZPZSA-N COc1cc(ccc1O)C[C@@H]1CO[C@H]([C@@]1(O)Cc1ccc(c(c1)OC)O)O InChI=1S/C20H24O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,19,21-24H,7,10-11H2,1-2H3/t14-,19-,20-/m1/s1 376.15 BXGC0038394 n.a C41H70O14 MPCYNUFOGBDMTL-ZECVRTOWSA-N OC/C(=C/CC[C@@]([C@@H]1CC[C@@]2([C@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)C)/C InChI=1S/C41H70O14/c1-20(17-42)9-8-12-41(7,55-36-33(50)31(48)30(47)25(54-36)19-53-35-32(49)29(46)24(45)18-52-35)21-10-13-40(6)28(21)22(43)15-27-38(4)16-23(44)34(51)37(2,3)26(38)11-14-39(27,40)5/h9,21-36,42-51H,8,10-19H2,1-7H3/b20-9+/t21-,22-,23+,24-,25-,2 786.48 BXGC0038395 Loniceroside G C55H88O23 FFRLPGTZDRKIOF-KPQUWKBWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)OC(=O)C)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H InChI=1S/C55H88O23/c1-24-34(60)37(63)40(66)46(72-24)77-44-39(65)36(62)30(22-71-45-42(68)43(73-25(2)58)28(59)21-70-45)75-48(44)78-49(69)55-17-15-50(3,4)19-27(55)26-9-10-32-51(5)13-12-33(76-47-41(67)38(64)35(61)29(20-56)74-47)52(6,23-57)31(51)11-14-54(32,8) [(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2 1116.57 72945098 BXGC0038396 humulon C21H30O5 VMSLCPKYRPDHLN-NRFANRHFSA-N CC(=CCC1=C(O)[C@@](C(=O)C(=C1O)C(=O)CC(C)C)(O)CC=C(C)C)C InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m0/s1 (6S)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one 362.21 72625 BXGC0038397 n.a C35H62O6 XCXFDOLZQKIYBP-GRSBAPKZSA-N CCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]1CC[C@H](O1)CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H62O6/c1-3-4-5-6-9-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-8-7-10-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3/t27-,29-,30+,31-,32-,33-,34-/m0/s1 (2S)-4-[(2S)-2-hydroxy-12-[(2R,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one 578.45 10483311 CHEMBL108607 BXGC0038398 19-(R)-Hydroxydihydrogelsemine C20H24N2O3 JDFOFHZAWHYLEB-UHFFFAOYSA-N CN1CC2(C3C1C1C2CC(C23C(=Nc3c2cccc3)O)OC1)C(O)C InChI=1S/C20H24N2O3/c1-10(23)19-9-22(2)16-11-8-25-15(7-13(11)19)20(17(16)19)12-5-3-4-6-14(12)21-18(20)24/h3-6,10-11,13,15-17,23H,7-9H2,1-2H3,(H,21,24) 340.18 5318191 BXGC0038399 Ethyl 4-hydroxyphenylacetate C10H12O3 HYUPPKVFCGIMDB-UHFFFAOYSA-N CCOC(=O)Cc1ccc(cc1)O InChI=1S/C10H12O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 ethyl 2-(4-hydroxyphenyl)acetate 180.08 28310 BXGC0038400 [(9R,10R)-8,8-Dimethyl-9-[(Z)-2-Methylbut-2-Enoyl]Oxy-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] (Z)-2-Methylbut-2-Enoate C24H26O7 PNTWXEIQXBRCPS-IOWUNYDSSA-N C/C=C(\C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)/C(=C\C)/C)(C)C)/C InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m1/s1 [(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate 426.17 10251869 CHEMBL1610853 BXGC0038401 6-O-(6-O-beta-D-Galactopyranosyl-beta-D-galactopyranosyl)-D-galactose C18H32O16 FZWBNHMXJMCXLU-DQCIVCCDSA-N O=C[C@@H]([C@H]([C@H]([C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10-,11-,12-,13-,14-,15+,16+,17+,18+/m0/s1 (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal 504.17 101703006 BXGC0038402 Garcinielliptone F C38H50O6 DYTPLENCSKDWEM-JQUGNBNZSA-N CC(=CC[C@]12C[C@H](C[C@@H](C(=C)C)CCC(=C)C)C([C@](C2=O)(C(=C(C1=O)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)(C)C)C InChI=1S/C38H50O6/c1-22(2)11-13-26(25(7)8)19-28-21-37(18-17-24(5)6)33(42)29(15-12-23(3)4)34(43)38(35(37)44,36(28,9)10)32(41)27-14-16-30(39)31(40)20-27/h12,14,16-17,20,26,28,39-40,43H,1,7,11,13,15,18-19,21H2,2-6,8-10H3/t26-,28-,37-,38-/m0/s1 602.36 CHEMBL404051 BXGC0038403 Schoffoleoside B C48H76O19 QDBYXCVLZAHMEZ-FTOKAHLBSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)C[C@H]([C@@H]([C@@]5(C)C=O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H76O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,20-21,23-41,49,5 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-9-formyl-10,11-dihydroxy-2,2,6a,6b, 956.5 101675596 BXGC0038404 1-Methoxycanthinone C15H10N2O2 LEPXKGXTXIACRO-UHFFFAOYSA-N COc1cnc2c3c1c1ccccc1n3c(=O)cc2 InChI=1S/C15H10N2O2/c1-19-12-8-16-10-6-7-13(18)17-11-5-3-2-4-9(11)14(12)15(10)17/h2-8H,1H3 250.07 483522 CHEMBL507610 BXGC0038405 Vanitrope C11H14O2 RADIRXJQODWKGQ-HWKANZROSA-N CCOc1ccc(cc1O)/C=C/C InChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+ 2-ethoxy-5-[(E)-prop-1-enyl]phenol 178.1 5354280 BXGC0038406 (2R,3R,4S,4aR,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one C14H16O9 YWJXCIXBAKGUKZ-ZTLAVUEVSA-N OC[C@H]1O[C@H]2[C@@H]([C@H]([C@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8+,10+,12-,13-/m1/s1 (2R,3R,4S,4aR,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one 328.08 6543710 BXGC0038407 Alatoside D C21H32O8 MJSUVEADTASQDQ-ZEKJDWQUSA-N OC[C@H]1O[C@@H](O[C@]23C[C@@H](CC[C@@]3(C)CCC=C2C)C(=C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-11-5-4-7-20(3)8-6-13(12(2)18(26)27)9-21(11,20)29-19-17(25)16(24)15(23)14(10-22)28-19/h5,13-17,19,22-25H,2,4,6-10H2,1,3H3,(H,26,27)/t13-,14-,15-,16+,17-,19+,20-,21-/m1/s1 2-[(2R,4aR,8aS)-4a,8-dimethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid 412.21 11026030 BXGC0038408 Isopropyl Palmitate C19H38O2 XUGNVMKQXJXZCD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(C)C InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3 propan-2-yl hexadecanoate 298.29 8907 CHEMBL139055 BXGC0038409 Macrophyllin B C22H28O6 NWXSUVZITFIXOL-FXNKJGLGSA-N C=CCC1=C[C@]2(OC)C(=O)C([C@@H]1O)[C@@H]([C@H]2C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C22H28O6/c1-7-8-13-11-22(28-6)12(2)17(18(19(13)23)21(22)24)14-9-15(25-3)20(27-5)16(10-14)26-4/h7,9-12,17-19,23H,1,8H2,2-6H3/t12-,17+,18?,19-,22-/m1/s1 (2S,5S,6R,7R)-2-hydroxy-5-methoxy-6-methyl-3-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-en-8-one 388.19 45487148 50303144 CHEMBL585912 BXGC0038410 n.a C24H34O6 GFPPTQYNSHRMQH-IMVRBGBTSA-N CO[C@@]12CC[C@@]3(CO1)[C@H](C2)CC[C@@H]1[C@@H]3C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C InChI=1S/C24H34O6/c1-21-16(14-9-20(26)29-12-14)5-6-24(21,27)17-4-3-15-11-23(28-2)8-7-22(15,13-30-23)18(17)10-19(21)25/h9,15-19,25,27H,3-8,10-13H2,1-2H3/t15-,16+,17+,18-,19+,21-,22+,23-,24-/m0/s1 418.24 BXGC0038411 7,8-Dehydropenstemonoside C17H24O10 ZDZSVXGUBMNYJD-LPGRTNKPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@H]3O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h3,5,8-14,16-22H,4H2,1-2H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 methyl (1S,4aS,5R,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 388.14 70690437 CHEMBL2048635 BXGC0038412 Bowdensine C21H25NO7 DKPKNLDZUOGWFB-IAECCPNBSA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3CC[C@@H]([C@H]4OC(=O)C)OC(=O)C InChI=1S/C21H25NO7/c1-11(23)28-15-4-5-17-21(20(15)29-12(2)24)6-7-22(17)9-13-14(21)8-16-19(18(13)25-3)27-10-26-16/h8,15,17,20H,4-7,9-10H2,1-3H3/t15-,17+,20+,21-/m0/s1 403.16 132573533 BXGC0038413 Isonuatigenin C27H42O4 NHBDEADLHQSGDF-SGKAZYAESA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@](CO2)(C)O)C)C1)C InChI=1S/C27H42O4/c1-16-23-22(31-27(16)12-11-24(2,29)15-30-27)14-21-19-6-5-17-13-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1 430.31 12311129 BXGC0038414 15-O-Methyl-18-oxoneovibsanin F C26H36O6 CVIBPCJGWXXHLP-FUMSGXPKSA-N COC([C@@H]1CC[C@]2(C[C@@H]1C1=C([C@@H]2/C=C/OC(=O)C=C(C)C)[C@@H](OC1=O)CC(=O)C)C)(C)C InChI=1S/C26H36O6/c1-15(2)12-21(28)31-11-9-19-23-20(13-16(3)27)32-24(29)22(23)17-14-26(19,6)10-8-18(17)25(4,5)30-7/h9,11-12,17-20H,8,10,13-14H2,1-7H3/b11-9+/t17-,18+,19-,20-,26-/m0/s1 444.25 11351274 BXGC0038415 (9R,10R)-8,8-Dimethyl-9,10-dihydro-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9,10-diol 10-(2-methylpropionate) C18H20O6 JHCPPFWOQPOFRF-HZPDHXFCSA-N O=C(C(C)C)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C InChI=1S/C18H20O6/c1-9(2)17(21)23-15-13-11(24-18(3,4)16(15)20)7-5-10-6-8-12(19)22-14(10)13/h5-9,15-16,20H,1-4H3/t15-,16-/m1/s1 332.13 11034942 CHEMBL518224 BXGC0038416 3-Hydroxycalamenene C15H22O HTPALWBCPQXQBN-UHFFFAOYSA-N CC(C1C(O)CC(c2c1cc(C)cc2)C)C InChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h5-7,9,11,14-16H,8H2,1-4H3 4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-ol 218.17 101417936 BXGC0038417 n.a C60H96O30S GHQIVYLNILWLMG-IXCLALNJSA-M OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2OS(=O)(=O)[O-])O)O[C@H]2CC[C@]3([C@@H](C2(C)C)CC=C2[C@H]3CC[C@@]34[C@@]2(C)C[C@@H]([C@@H]4[C@](OC3=O)(C) InChI=1S/C60H96O30S/c1-24(2)17-27(63)18-59(9)49-33(82-26(4)62)19-58(8)29-11-12-35-56(5,6)36(14-15-57(35,7)28(29)13-16-60(49,58)55(73)89-59)84-53-48(45(32(66)23-80-53)90-91(74,75)76)88-54-47(87-50-39(69)37(67)30(64)21-78-50)40(70)43(25(3)81-54)85-51-41(71) 1327.56 BXGC0038418 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3-(2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyloxy)-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one C33H40O22 MSUZWPXKWROYDK-ULPOSSGFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O22/c34-6-15-19(40)23(44)26(47)31(51-15)49-10-4-13(39)18-14(5-10)50-28(9-1-2-11(37)12(38)3-9)29(22(18)43)54-33-30(25(46)21(42)17(8-36)53-33)55-32-27(48)24(45)20(41)16(7-35)52-32/h1-5,15-17,19-21,23-27,30-42,44-48H,6-8H2/t15-,16-,17-,19-,20- 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 788.2 12960455 BXGC0038419 1-methyl-2-nonacosylquinolin-4-one C39H67NO VFTNLBNOOKRUQH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C39H67NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-36-35-39(41)37-33-30-31-34-38(37)40(36)2/h30-31,33-35H,3-29,32H2,1-2H3 1-methyl-2-nonacosylquinolin-4-one 565.52 5319734 BXGC0038420 Candenatenin A C18H20O5 LNXCGMDIRKMWRL-SNAWJCMRSA-N COc1ccc(cc1O)/C=C/Cc1ccc(c(c1OC)OC)O InChI=1S/C18H20O5/c1-21-16-10-7-12(11-15(16)20)5-4-6-13-8-9-14(19)18(23-3)17(13)22-2/h4-5,7-11,19-20H,6H2,1-3H3/b5-4+ 4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-2,3-dimethoxyphenol 316.13 44254875 CHEMBL1080062 BXGC0038421 nonacosan-10R-ol C29H60O CPGCVOVWHCWVTP-GDLZYMKVSA-N CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCC)O InChI=1S/C29H60O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h29-30H,3-28H2,1-2H3/t29-/m1/s1 (10R)-nonacosan-10-ol 424.46 342803 BXGC0038422 kansuiphorin A C54H90O9 ILEDHBXLZDJQHK-DIUMXIAZSA-N CCCCCCCCCCCCCCCC(=O)OCC1=C[C@@H]2C(=O)[C@@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)C(C(C)C)C)C(=C3)C)[C@@H](C[C@@]1([C@H]2C1(C)C)OC(=O)CCCCCCCCCCC)C InChI=1S/C54H90O9/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-44(55)61-37-42-34-43-46-51(8,9)53(46,63-45(56)33-31-29-27-24-19-17-15-13-11-2)36-40(6)52(48(43)58)35-39(5)49(54(52,60)47(42)57)62-50(59)41(7)38(3)4/h34-35,38,40-41,43,46-47,49,57,60H,10-33,36- 882.66 44576011 CHEMBL450760 BXGC0038423 3'-O-Methyldiplacol C26H30O7 YHOYRZLJSAAOGW-WFQOKMFZSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-10-17-19(28)13-21-22(23(17)29)24(30)25(31)26(33-21)16-9-11-18(27)20(12-16)32-4/h6,8-9,11-13,25-29,31H,5,7,10H2,1-4H3/b15-8+/t25-,26+/m0/s1 (2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 454.2 21607150 50380200 CHEMBL459258 BXGC0038424 aromadendrene C15H24 ITYNGVSTWVVPIC-XBIUQDLISA-N CC1CC[C@H]2[C@H]1[C@@H]1[C@@H](C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10?,11-,12+,13+,14+/m1/s1 (1aS,4aS,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 91746456 BXGC0038425 Bruceine H C20H26O10 QXKKRGMRXXMDDP-JVDXBALSSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C InChI=1S/C20H26O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8,10-15,21,23-26,28H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20-/m0/s1 426.15 10320238 CHEMBL2037039 BXGC0038426 naringin C27H32O14 DFPMSGMNTNDNHN-UHFFFAOYSA-N OCC1OC(Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 580.18 4441 BXGC0038427 benzyl glucopyranoside C13H18O6 GKHCBYYBLTXYEV-UHFFFAOYSA-N OCC1OC(OCc2ccccc2)C(C(C1O)O)O InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2 2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 270.11 4984739 50347463 BXGC0038428 giganticine C13H16N2O5 LXZCEJOKBHKJLM-NSHDSACASA-N CCOC(=O)Nc1ccc(cc1)[C@@H](C(=O)O)N=C(O)C InChI=1S/C13H16N2O5/c1-3-20-13(19)15-10-6-4-9(5-7-10)11(12(17)18)14-8(2)16/h4-7,11H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t11-/m0/s1 280.11 10850332 CHEMBL477129 BXGC0038429 n.a C17H16O4 IAORFJAAGNUVLG-HJBGXBGBSA-N C/C=C/C#CC#CC#C/C=C/[C@@H](OC(=O)C)COC(=O)C InChI=1S/C17H16O4/c1-4-5-6-7-8-9-10-11-12-13-17(21-16(3)19)14-20-15(2)18/h4-5,12-13,17H,14H2,1-3H3/b5-4+,13-12+/t17-/m1/s1 284.1 BXGC0038430 n.a C15H20O5 WWSCHJNVBFNZCH-FWYKCERLSA-N OC1=C(C)[C@@]2([C@@](C1=O)(O)C[C@@H]1[C@H]2C[C@@](C1)(C)C(=O)O)C InChI=1S/C15H20O5/c1-7-10(16)11(17)15(20)5-8-4-13(2,12(18)19)6-9(8)14(7,15)3/h8-9,16,20H,4-6H2,1-3H3,(H,18,19)/t8-,9-,13+,14+,15-/m1/s1 (3aR,3bR,5S,6aR,7aS)-2,7a-dihydroxy-3,3a,5-trimethyl-1-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid 280.13 102227583 BXGC0038431 cycloheximide C15H23NO4 YPHMISFOHDHNIV-BSJXLVFVSA-N C[C@H]1C[C@@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9+,11-,12+/m0/s1 4-[(2R)-2-[(1S,3R,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione 281.16 7059507 BXGC0038432 (S)-2-Undecanol C11H24O XMUJIPOFTAHSOK-NSHDSACASA-N CCCCCCCCC[C@@H](O)C InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3/t11-/m0/s1 (2S)-undecan-2-ol 172.18 12512250 BXGC0038433 n.a C37H42O10 NEIGQRKMHFDLTK-JTJSJVBBSA-N CCCC=CC=CC=CC(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@]4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1 InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/t23-,25-,27+,29-,30+,31-,32-,33+ 646.28 BXGC0038434 14-deoxylactucin C15H16O4 LLUKLZVIROBDGI-SCUASFONSA-N CC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)O InChI=1S/C15H16O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,10,12-14,17H,3-4H2,1-2H3/t10-,12-,13+,14+/m0/s1 (3aR,4S,9aS,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione 260.1 156302 CHEMBL4099705 BXGC0038435 Kushenol M C30H36O7 AMIPWEKLJVRITL-XQXLXDIESA-N CC(=CCC(C(=C)C)Cc1c2OC([C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)c1ccc(cc1O)O)C InChI=1S/C30H36O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,28,30-34,36H,5,9,11,13H2,1-4,6H3/t18?,28-,30?/m0/s1 (3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 508.25 5318900 BXGC0038436 Melanoxoin C15H14O6 JCGYLYGMIXXHOU-UHFFFAOYSA-N COc1ccc(cc1O)C(=O)c1cc(O)c(cc1O)OC InChI=1S/C15H14O6/c1-20-13-4-3-8(5-11(13)17)15(19)9-6-12(18)14(21-2)7-10(9)16/h3-7,16-18H,1-2H3 (2,5-dihydroxy-4-methoxyphenyl)-(3-hydroxy-4-methoxyphenyl)methanone 290.08 53262825 CHEMBL1801608 BXGC0038437 neovibsanin L C27H40O6 VJKNDCFFOHRDMX-FDQJKECFSA-N COC(/C=C/C[C@@]1(C)CC=C2[C@]3([C@@H]1/C=C/OC(=O)C=C(C)C)O[C@@](C[C@@H]3OC2)(C)OC)(C)C InChI=1S/C27H40O6/c1-19(2)16-23(28)31-15-11-21-25(5,13-9-12-24(3,4)29-7)14-10-20-18-32-22-17-26(6,30-8)33-27(20,21)22/h9-12,15-16,21-22H,13-14,17-18H2,1-8H3/b12-9+,15-11+/t21-,22+,25+,26-,27-/m1/s1 [(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate 460.28 46866589 CHEMBL1089876 BXGC0038438 Furcatin C20H28O10 HLTAEJNADMCLOV-LTRJMQNCSA-N C=CCc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol 428.17 442789 CHEMBL2152487 BXGC0038439 n.a C31H52O2 NMNLJGFXOPDWLJ-RLJOBVSYSA-N CC(=C)[C@H](CCC(=C)[C@H]1C[C@@H]([C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)C InChI=1S/C31H52O2/c1-19(2)20(3)10-11-21(4)22-18-27(33)31(9)23(22)12-13-25-29(7)16-15-26(32)28(5,6)24(29)14-17-30(25,31)8/h20,22-27,32-33H,1,4,10-18H2,2-3,5-9H3/t20-,22+,23+,24-,25+,26-,27-,29-,30+,31-/m0/s1 (3S,5R,8R,9R,10R,13R,14R,15S,17S)-17-[(5S)-5,6-dimethylhepta-1,6-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol 456.4 101863232 BXGC0038440 (Z)-4-Tridecen-6-yne C13H22 NPZMKXJJWSFOQL-CLFYSBASSA-N CCCCCCC#C/C=C\CCC InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h7,9H,3-6,8,10,12H2,1-2H3/b9-7- (Z)-tridec-4-en-6-yne 178.17 5367372 BXGC0038441 n.a C32H54O2 RRIPWSLJXZPRIU-BTSGCVHVSA-N CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C)C)C InChI=1S/C32H54O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h21-22,24-27H,9-20H2,1-8H3/t22-,24-,25-,26-,27+,29-,30+,31-,32+/m1/s1 470.41 BXGC0038442 Ergocalciferols C28H44O MECHNRXZTMCUDQ-VLOQVYPSSA-N O[C@H]1CCC(=C)/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1 (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 6536972 BXGC0038443 (+)-Isopulegol C10H18O ZYTMANIQRDEHIO-AEJSXWLSSA-N C[C@H]1CC[C@@H]([C@H](C1)O)C(=C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1 (1S,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol 154.14 1268090 BXGC0038444 n.a C14H12O4 VIUKEEZPYOJNOJ-JTQLQIEISA-N CC(=C)[C@@H]1Cc2c(O1)c(O)c1c(c2)ccc(=O)o1 InChI=1S/C14H12O4/c1-7(2)10-6-9-5-8-3-4-11(15)18-13(8)12(16)14(9)17-10/h3-5,10,16H,1,6H2,2H3/t10-/m0/s1 244.07 139088001 BXGC0038445 n.a C28H42O7 RNTWRVOBNOJCBC-YNECXPPISA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@@H]1[C@@H](OC(=O)[C@H]([C@H](O)C)C)CC(=C(C1(C)C)[C@H](C2)OC(=O)C)C)C InChI=1S/C28H42O7/c1-14-12-21(35-26(32)15(2)17(4)29)25-24-16(3)20(33-18(5)30)10-11-28(24,9)13-22(34-19(6)31)23(14)27(25,7)8/h15,17,20-22,24-25,29H,3,10-13H2,1-2,4-9H3/t15-,17+,20-,21-,22-,24-,25-,28-/m0/s1 490.29 BXGC0038446 Apulein C20H20O9 GSDPDMPAMXKDMZ-UHFFFAOYSA-N COc1cc2oc(c3cc(O)c(cc3O)OC)c(c(=O)c2c(c1OC)OC)OC InChI=1S/C20H20O9/c1-24-12-7-10(21)9(6-11(12)22)17-20(28-5)16(23)15-13(29-17)8-14(25-2)18(26-3)19(15)27-4/h6-8,21-22H,1-5H3 2-(2,5-dihydroxy-4-methoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one 404.11 21637667 BXGC0038447 n.a C32H66 AOHGXQMBJLKNTP-UHFFFAOYSA-N CC(CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C)C InChI=1S/C32H66/c1-31(2)29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32(3)4/h31-32H,5-30H2,1-4H3 450.52 BXGC0038448 Erythro-(7R,8R)-Guaiacylglycerol 8-Vanillin Ether C18H20O7 BRWKQWFEHBAUSN-MSOLQXFVSA-N OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C=O InChI=1S/C18H20O7/c1-23-15-8-12(4-5-13(15)21)18(22)17(10-20)25-14-6-3-11(9-19)7-16(14)24-2/h3-9,17-18,20-22H,10H2,1-2H3/t17-,18+/m1/s1 4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzaldehyde 348.12 11382454 CHEMBL2430314 BXGC0038449 Isoamyl decanoate C15H30O2 XDOGFYDZGUDBQY-UHFFFAOYSA-N CCCCCCCCCC(=O)OCCC(C)C InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3 3-methylbutyl decanoate 242.22 75320 BXGC0038450 1-bromo-6-fluoro-3,4-dihydrophenanthrene C14H10BrF HWZBIMIZGCIUHM-UHFFFAOYSA-N Fc1ccc2c(c1)c1CCC=C(c1cc2)Br InChI=1S/C14H10BrF/c15-14-3-1-2-11-12(14)7-5-9-4-6-10(16)8-13(9)11/h3-8H,1-2H2 1-bromo-6-fluoro-3,4-dihydrophenanthrene 275.99 11346449 BXGC0038451 n.a C15H20O YKYFDKNMHUSVIH-DOMZBBRYSA-N O=C1C=C(C)[C@]2(C(=C1)C=C[C@H](C2)C(C)C)C InChI=1S/C15H20O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h5-8,10,12H,9H2,1-4H3/t12-,15+/m1/s1 216.15 BXGC0038452 Xanthone der. C14H8O4 OCRPZVVAUXUZID-UHFFFAOYSA-N OC(=O)c1cccc2c1oc1ccccc1c2=O InChI=1S/C14H8O4/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17/h1-7H,(H,16,17) 9-oxoxanthene-4-carboxylic acid 240.04 410100 CHEMBL100265 BXGC0038453 loganic acid C16H24O10 JNNGEAWILNVFFD-CDJYTOATSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 376.14 89640 EQV CHEMBL1081585 BXGC0038454 Triptodihydroxy acid methyl ester C31H50O4 CAWKLFCTKUTRCK-UHFFFAOYSA-N COC(=O)C1(CO)CCC2(C(C1)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CCC(C1(C)C)O)C InChI=1S/C31H50O4/c1-26(2)22-10-13-30(6)23(28(22,4)12-11-24(26)33)9-8-20-21-18-31(19-32,25(34)35-7)17-15-27(21,3)14-16-29(20,30)5/h8,21-24,32-33H,9-19H2,1-7H3 methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate 486.37 5322123 BXGC0038455 Caesalpinin F C23H30O7 FGVVZVPAVGZHMX-SHLUOHGRSA-N COC(=O)[C@H]1[C@@H]2C[C@H](OC(=O)C)[C@@]3([C@]([C@H]2Cc2c1cco2)(C)C(=O)CCC3(C)C)O InChI=1S/C23H30O7/c1-12(24)30-18-10-14-15(11-16-13(7-9-29-16)19(14)20(26)28-5)22(4)17(25)6-8-21(2,3)23(18,22)27/h7,9,14-15,18-19,27H,6,8,10-11H2,1-5H3/t14-,15+,18+,19-,22+,23-/m1/s1 methyl (4aR,5S,6aR,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate 418.2 11235450 CHEMBL464356 BXGC0038456 n.a C53H80O19 JUXLMNHLMQXZTC-QORNNYAJSA-N CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C53H80O19/c1-26-44(58)37(63-8)24-43(64-26)72-47-29(4)67-42(23-36(47)57)71-46-28(3)66-41(22-35(46)56)70-45-27(2)65-40(21-34(45)55)68-33-15-16-49(6)32(20-33)14-17-52(61)38(49)25-39(69-48(59)31-12-10-9-11-13-31)50(7)51(60,30(5)54)18-19-53(50,52)62/h [(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl 1020.53 101841586 BXGC0038457 Sainfuran C16H14O5 BVSPXSLCUKWRNP-UHFFFAOYSA-N COc1ccc(c(c1)O)c1cc2c(o1)cc(c(c2)O)OC InChI=1S/C16H14O5/c1-19-10-3-4-11(12(17)7-10)15-6-9-5-13(18)16(20-2)8-14(9)21-15/h3-8,17-18H,1-2H3 2-(2-hydroxy-4-methoxyphenyl)-6-methoxy-1-benzofuran-5-ol 286.08 185034 BXGC0038458 1,2-Bis(4-methoxyphenyl)-N,N,N',N'-tetramethylethane-1,2-diamine C20H28N2O2 NNAZNRWIPXYANE-UHFFFAOYSA-N COc1ccc(cc1)C(C(c1ccc(cc1)OC)N(C)C)N(C)C InChI=1S/C20H28N2O2/c1-21(2)19(15-7-11-17(23-5)12-8-15)20(22(3)4)16-9-13-18(24-6)14-10-16/h7-14,19-20H,1-6H3 1,2-bis(4-methoxyphenyl)-N,N,N',N'-tetramethylethane-1,2-diamine 328.22 596430 BXGC0038459 1,2,3,4-Tetrahydro-2,6-dimethyl-7-octylnaphthalene C20H32 QXCGTKPQXLLOQZ-UHFFFAOYSA-N CCCCCCCCc1cc2CC(C)CCc2cc1C InChI=1S/C20H32/c1-4-5-6-7-8-9-10-18-15-20-13-16(2)11-12-19(20)14-17(18)3/h14-16H,4-13H2,1-3H3 2,6-dimethyl-7-octyl-1,2,3,4-tetrahydronaphthalene 272.25 599775 BXGC0038460 5,6-Dihydronitidine C21H19NO4 MTVOSXTZNVKGIF-UHFFFAOYSA-N COc1cc2c(cc1OC)CN(c1c2ccc2c1cc1c(c2)OCO1)C InChI=1S/C21H19NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-9H,10-11H2,1-3H3 2,3-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 349.13 99641 CHEMBL487807 BXGC0038461 Isobatatasin I C17H16O4 BQUYXVYTCAIRQJ-UHFFFAOYSA-N COc1cc(OC)c2c(c1)ccc1c2cc(OC)c(c1)O InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-14(18)15(20-2)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3 3,5,7-trimethoxyphenanthren-2-ol 284.1 442708 BXGC0038462 Calceolarioside B C23H26O11 LFKQVVDFNHDYNK-FOXCETOMSA-N O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1 [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 478.15 5273567 50269516 CHEMBL518414 BXGC0038463 n.a C15H26O ISOIDIYKQYJGMC-AJNGGQMLSA-N CC([C@@H]1CC=C([C@H]2[C@H]1C[C@@](C)(O)CC2)C)C InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13-,14-,15-/m0/s1 (2S,4aR,8S,8aS)-2,5-dimethyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-ol 222.2 57634663 BXGC0038464 SMILASIDE A C36H42O19 ZRDGSDOGCXGCQI-FVDAWXQDSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)O)(CO)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)OC(=O)C)ccc1O InChI=1S/C36H42O19/c1-18(38)49-16-27-33(51-19(2)39)31(45)32(46)35(52-27)55-36(17-37)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)30(44)26(54-36)15-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,2 [(2R,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 778.23 11614748 CHEMBL446732 BXGC0038465 Stigmasta-4,22-dien-3-one C30H48O JPNPQGRQWDYFJU-RRKRBZLQSA-N CC[C@@H](C(C)C)/C=C/C([C@H]1CC[C@@]2([C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C)C InChI=1S/C30H48O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h9-10,19-22,25-27H,8,11-18H2,1-7H3/b10-9+/t21?,22-,25-,26?,27?,28+,29-,30+/m1/s1 (10R,13R,14S,17R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13,14-trimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one 424.37 6479802 BXGC0038466 Tuberostemonine C22H33NO4 GYOGHROCTSEKDY-WLFKMKKCSA-N CC[C@@H]1[C@H]2CCCCN3[C@@H]2[C@H]([C@@H]2[C@H]1OC(=O)[C@H]2C)C[C@H]3[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18+,19-,20-/m0/s1 375.24 6604647 CHEMBL1317235 BXGC0038467 cimigol C30H48O5 CNBHUROFMYCHGI-GQBWYAMMSA-N C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O)O[C@H]2C(O)(C)C InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22-,23+,26-,27-,28-,29+,30+/m1/s1 488.35 101596828 BXGC0038468 n.a C18H31N3O3 TYRJPNHABXLXHV-IKGGRYGDSA-N O=CN1CCCN2[C@H](CC=C[C@H]2[C@H](CC)O)CC(=NCCCC1)O InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)/t15-,16+,17+/m1/s1 337.24 BXGC0038469 cis-Cleroda-3,13(14)-dien-15,16-olide-18-O-[beta-D-galactopyranosyl]-peracetylester C34H46O13 MLEKGMVTIJZSMC-WDFSONEZSA-N CC(=O)OC[C@H]1O[C@@H](OC(=O)C2=CCC[C@H]3[C@]2(C)CC[C@H]([C@]3(C)CCC2=CC(=O)OC2)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C34H46O13/c1-18-11-13-34(7)24(9-8-10-26(34)33(18,6)14-12-23-15-27(39)42-16-23)31(40)47-32-30(45-22(5)38)29(44-21(4)37)28(43-20(3)36)25(46-32)17-41-19(2)35/h9,15,18,25-26,28-30,32H,8,10-14,16-17H2,1-7H3/t18-,25-,26-,28+,29+,30-,32+,33+,34-/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate 662.29 6324933 BXGC0038470 (+)-Sabinene C10H16 NDVASEGYNIMXJL-NXEZZACHSA-N C=C1CC[C@]2([C@@H]1C2)C(C)C InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1 (1R,5R)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane 136.13 10887971 BXGC0038471 Lignans machilin F C20H22O5 JPDORDSJPIKURD-BKMURAPUSA-N COc1cc(ccc1O)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19-,20+/m0/s1 4-[(2S,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 342.15 13844301 BXGC0038472 3T-O-beta-D-Galactopyranosylcinnamtannin B1 C51H46O23 XIFRPUIQXADIQI-PHPFWZQASA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3c4c(O[C@@]2(Oc2c3c(O)cc(c2)O)c2ccc(c(c2)O)O)cc(c2c4O[C@H](c3ccc(c(c3)O)O)[C@@H](C2c2c(O)cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C51H46O23/c52-15-34-41(65)43(67)44(68)50(69-34)72-49-40-35-28(61)10-19(53)11-32(35)73-51(49,18-3-6-23(56)27(60)9-18)74-33-14-30(63)37-39(42(66)46(71-48(37)38(33)40)17-2-5-22(55)26(59)8-17)36-29(62)13-24(57)20-12-31(64)45(70-47(20)36)16-1-4-21(54) 1026.24 102594774 BXGC0038473 Rhamnose C6H12O5 PNNNRSAQSRJVSB-BXKVDMCESA-N O=C[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal 164.07 19233 DB02961 RNS BXGC0038474 4,6,3',4'-Tetrahydroxy-2-Methoxybenzophenone C14H12O6 MLVVZWQVFLLMQZ-UHFFFAOYSA-N COc1cc(O)cc(c1C(=O)c1ccc(c(c1)O)O)O InChI=1S/C14H12O6/c1-20-12-6-8(15)5-11(18)13(12)14(19)7-2-3-9(16)10(17)4-7/h2-6,15-18H,1H3 (2,4-dihydroxy-6-methoxyphenyl)-(3,4-dihydroxyphenyl)methanone 276.06 10423558 CHEMBL452764 BXGC0038475 (-)-Isoledene C15H24 NUQDPKOFUKFKFD-WEKSXKLRSA-N C[C@@H]1CC[C@@H]2[C@H](C3=C1CCC3C)C2(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3/t9-,10?,12-,14-/m1/s1 (1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene 204.19 91873614 BXGC0038476 Dolabellane analog-8 C20H32O DAWVJYSOOMMDRV-RKSCGOAZSA-N C/C/1=C\CC[C@]2(C)O[C@H]2C[C@@]2([C@@H](CC1)[C@H](CC2)C(=C)C)C InChI=1S/C20H32O/c1-14(2)16-10-12-19(4)13-18-20(5,21-18)11-6-7-15(3)8-9-17(16)19/h7,16-18H,1,6,8-13H2,2-5H3/b15-7+/t16-,17+,18+,19-,20+/m1/s1 288.25 51040053 CHEMBL1689078 BXGC0038477 Dysosmarol C20H24O7 PMLAAAIZDRPWMW-SMOSDQRPSA-N COc1cc(O)cc(c1)[C@H]([C@@H]1CO[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)O InChI=1S/C20H24O7/c1-25-14-6-12(5-13(22)8-14)19(24)16-10-27-20(15(16)9-21)11-3-4-17(23)18(7-11)26-2/h3-8,15-16,19-24H,9-10H2,1-2H3/t15-,16-,19-,20+/m1/s1 4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol 376.15 16109834 CHEMBL376657 BXGC0038478 (13R)-Pimara-8(14),15-diene-1alpha,2alpha,11alpha-triol C20H32O3 JEXXIARQVKWIJS-ILNMQHDMSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2C(=C1)CC[C@@H]1[C@]2(C)[C@@H](O)[C@@H](O)CC1(C)C InChI=1S/C20H32O3/c1-6-19(4)9-12-7-8-15-18(2,3)10-14(22)17(23)20(15,5)16(12)13(21)11-19/h6,9,13-17,21-23H,1,7-8,10-11H2,2-5H3/t13-,14+,15+,16-,17+,19-,20+/m1/s1 (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol 320.24 11522629 CHEMBL503726 BXGC0038479 Pachycarin A C20H16O6 JZASYWWZBYHRIJ-UHFFFAOYSA-N COc1ccc(cc1OC)c1oc2c(c(=O)c1OC)ccc1c2cco1 InChI=1S/C20H16O6/c1-22-15-6-4-11(10-16(15)23-2)18-20(24-3)17(21)13-5-7-14-12(8-9-25-14)19(13)26-18/h4-10H,1-3H3 2-(3,4-dimethoxyphenyl)-3-methoxyfuro[2,3-h]chromen-4-one 352.09 5320355 BXGC0038480 n.a C27H35NO12 XNYSLIQSJYSIDP-WXPLOLOJSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1c(O)c(cc2)O)C(=O)C)C(=O)OC)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H35NO12/c1-4-14-15(9-17-20-13(5-6-18(31)21(20)32)7-8-28(17)12(2)30)16(25(36)37-3)11-38-26(14)40-27-24(35)23(34)22(33)19(10-29)39-27/h4-6,11,14-15,17,19,22-24,26-27,29,31-35H,1,7-10H2,2-3H3/t14-,15+,17-,19+,22+,23-,24+,26+,27+/m1/s1 565.22 BXGC0038481 oregonoyl A C33H36O12 QIBTYQFSZFGWCS-YETGDIJESA-N O=C(C[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O InChI=1S/C33H36O12/c34-22-8-1-19(2-9-22)7-14-30(41)45-32-31(42)29(40)18-43-33(32)44-24(11-4-21-6-13-26(37)28(39)16-21)17-23(35)10-3-20-5-12-25(36)27(38)15-20/h1-2,5-9,12-16,24,29,31-34,36-40,42H,3-4,10-11,17-18H2/b14-7+/t24-,29+,31-,32+,33-/m0/s1 624.22 44602673 CHEMBL590724 BXGC0038482 napelline C22H33NO3 AZAZKLKDEOMJBJ-BOPAMEKVSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4C[C@@H]([C@@H](C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1 359.25 441749 CHEMBL1487558 BXGC0038483 benzoylmesaconine C31H43NO10 PULWZCUZNRVAHT-LOCDBSKESA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23-,24+,25-,26+,28+,29-,30+, 589.29 24832657 BXGC0038484 Longepidunin B C25H30O8 DFSWEHCESAAJRE-GIYNXVAASA-N CCC(=O)O[C@@H]1[C@H](C)[C@H](C)Cc2c(c3c1cc1OCOc1c3OC)c(O)c(c(c2)OC)OC InChI=1S/C25H30O8/c1-7-18(26)33-22-13(3)12(2)8-14-9-16(28-4)23(29-5)21(27)19(14)20-15(22)10-17-24(25(20)30-6)32-11-31-17/h9-10,12-13,22,27H,7-8,11H2,1-6H3/t12-,13-,22-/m1/s1 458.19 11698256 BXGC0038485 2-Methylpentanal C6H12O FTZILAQGHINQQR-UHFFFAOYSA-N CC(C=O)CCC InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3 2-methylpentanal 100.09 31245 CHEMBL2270061 BXGC0038486 (2S)-3-[(2S,3S)-5,7-Dihydroxy-2-(4-Methoxyphenyl)-4-Oxo-2,3-Dihydrochromen-3-Yl]-5,7-Dihydroxy-2-(4-Methoxyphenyl)-2,3-Dihydrochromen-4-One C32H26O10 BTCICADMSGBCKA-VGVWILAUSA-N COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)C1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28?,31-,32-/m1/s1 (2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 570.15 16745525 58173 CHEMBL1545093 BXGC0038487 ethyl linoleate C20H36O2 FMMOOAYVCKXGMF-MURFETPASA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11- ethyl (9Z,12Z)-octadeca-9,12-dienoate 308.27 5282184 CHEMBL2106238 BXGC0038488 Methyl cinnamate C10H10O2 CCRCUPLGCSFEDV-UHFFFAOYSA-N COC(=O)C=Cc1ccccc1 InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3 methyl 3-phenylprop-2-enoate 162.07 7644 CHEMBL3560502 BXGC0038489 Angeloylisogomisin O C28H34O8 PZUDCPSZWPLXKT-ZROIWOOFSA-N C/C=C(\C(=O)OC1C(C)C(C)Cc2c(c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)/C InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9- 498.23 5367844 BXGC0038490 mucusoside C48H93NO10 XTJVDEHYUUVSBR-IMULZMGOSA-N CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@@H](CCCCCCC/C=C\CCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,39-46,48,50-56H,3-11,13,15-38H2,1-2H3,(H,49,57)/b14-12-/ (2R)-N-[(Z,2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-12-en-2-yl]-2-hydroxytetracosanamide 843.68 102055051 BXGC0038491 n.a C14H8N2O7 VQRXDNACUSPCGR-UHFFFAOYSA-N Oc1cc2nc3c(nc2c(c1O)C(=O)O)ccc(c3C(=O)O)O InChI=1S/C14H8N2O7/c17-6-2-1-4-10(8(6)13(20)21)16-5-3-7(18)12(19)9(14(22)23)11(5)15-4/h1-3,17-19H,(H,20,21)(H,22,23) 316.03 136341759 BXGC0038492 myricanol-15-glucoside C27H36O10 NPSYWDNXSMBWKP-LMNFFIPXSA-N OC[C@H]1O[C@@H](Oc2c3CCCC[C@@H](O)CCc4cc(c(c3)c(c2OC)OC)c(O)cc4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3/t16-,20-,21-,22+,23-,27+/m1/s1 520.23 146123 BXGC0038493 n.a C28H24O6 QNIHJCNITKEBIH-UHFFFAOYSA-N Oc1cc2CCc3cccc(c3)Oc3cc(CCc4ccc(Oc(c1O)c2)cc4)cc(c3O)O InChI=1S/C28H24O6/c29-23-14-20-7-5-18-2-1-3-22(12-18)34-26-16-19(13-24(30)28(26)32)6-4-17-8-10-21(11-9-17)33-25(15-20)27(23)31/h1-3,8-16,29-32H,4-7H2 456.16 BXGC0038494 Hedyoside C20H30O11 YAIGDKVCMQAHRK-WLZQLHOFSA-N OC[C@H]1O[C@@H](OC2OC=C(C3C2[C@H]2COC(O[C@H]2C3)(C)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H30O11/c1-20(2)28-7-10-11(31-20)4-8-9(17(25)26-3)6-27-18(13(8)10)30-19-16(24)15(23)14(22)12(5-21)29-19/h6,8,10-16,18-19,21-24H,4-5,7H2,1-3H3/t8?,10-,11-,12+,13?,14+,15-,16+,18?,19-/m0/s1 methyl (4aS,9aS)-2,2-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,4b,5,8a,9,9a-hexahydro-4H-pyrano[4,5]cyclopenta[2,4-d][1,3]dioxine-8-carboxylate 446.18 24893886 BXGC0038495 6-Epiforesticine C24H39NO6 AUFPYCWNRDFSAE-SMCICNQZSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](O)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(31-4)24-13-8-12-14(30-3)9-23(28,16(13)18(12)26)17(21(24)25)19(27)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1 437.28 101228826 BXGC0038496 n.a C17H14O8 XRIGGQUTPYWOPL-UHFFFAOYSA-N COc1cc(O)c(cc1O)c1cc(=O)c2c(o1)c(OC)c(cc2O)O InChI=1S/C17H14O8/c1-23-14-5-8(18)7(3-9(14)19)13-6-11(21)15-10(20)4-12(22)16(24-2)17(15)25-13/h3-6,18-20,22H,1-2H3 346.07 BXGC0038497 4-2-methoxyphenylacetate C12H12O4 VEKAJHBFBMWJKI-UHFFFAOYSA-N O=CC=Cc1ccc(c(c1)OC)OC(=O)C InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3 [2-methoxy-4-(3-oxoprop-1-enyl)phenyl] acetate 220.07 3017600 BXGC0038498 n.a C21H26O8 NRJLISOUBCLESH-VQZGYNQMSA-N CC(=O)OC/C/1=C\CC/C(=C\[C@@H]2[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O2)/COC(=O)C InChI=1S/C21H26O8/c1-12-20-18(28-15(4)24)8-16(10-26-13(2)22)6-5-7-17(11-27-14(3)23)9-19(20)29-21(12)25/h6,9,18-20H,1,5,7-8,10-11H2,2-4H3/b16-6-,17-9+/t18-,19+,20+/m0/s1 406.16 BXGC0038499 Xanthine C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N Oc1nc(O)c2c(n1)[nH]cn2 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) 3,7-dihydropurine-2,6-dione 152.03 1188 DB02134 XAN 82009 CHEMBL1424 BXGC0038500 vaticanol C C56H42O12 DTAYOOZOCCYGJM-FCMAYUGISA-N Oc1ccc(cc1)[C@H]1[C@@H]2[C@H](c3ccc(cc3)O)c3c([C@H]1c1c2c2c(cc1O)O[C@H]([C@@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)c1c(cc3O)O[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)51(43)54-48(52)40(66)24-42-50(54)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-2 906.27 101053432 BXGC0038501 1-Cyclohexylnonene C15H28 MBCLPXXVLKGFPM-FMIVXFBMSA-N CCCCCCC/C=C/C1CCCCC1 InChI=1S/C15H28/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h9,12,15H,2-8,10-11,13-14H2,1H3/b12-9+ [(E)-non-1-enyl]cyclohexane 208.22 5364533 BXGC0038502 n.a C30H22O10 KVPJDVHJFGPPAB-AXRGIPJOSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c1c(cc2O)O[C@]2([C@@]1(O)C(=O)c1c(O)cc(cc1O2)O)c1ccc(cc1)O InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)38-22)29(37)28(36)25-21(35)11-18(33)12-23(25)39-30(29,40-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-35,37H,9-10H2/t22-,29-,30-/m0/s1 542.12 76317993 CHEMBL3121245 BXGC0038503 n.a C29H40O6 ULEQWUMXYWDQSB-VKCDORANSA-N COC(=O)/C=C(/CC[C@@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@@H]([C@@]2([C@@H]1CCC=C2CO)C)O)\C InChI=1S/C29H40O6/c1-20(15-26(32)34-4)13-14-28(2)23(19-35-27(33)16-21-9-6-5-7-10-21)17-25(31)29(3)22(18-30)11-8-12-24(28)29/h5-7,9-11,15,23-25,30-31H,8,12-14,16-19H2,1-4H3/b20-15+/t23-,24+,25-,28-,29-/m0/s1 484.28 BXGC0038504 Methy F C11H17NO.ClH NTCYWJCEOILKNG-ROLPUNSJSA-N O[C@@H]([C@@H](N(C)C)C)c1ccccc1.Cl InChI=1S/C11H17NO.ClH/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;/h4-9,11,13H,1-3H3;1H/t9-,11-;/m0./s1 [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium;chloride 179.13 198190 BXGC0038505 tubocapsenolide G C28H37ClO6 QYTOJLJPAFMAQT-JXTAMJOQSA-N CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@]1(C)[C@H](O)CC2=C1CC[C@H]1[C@H]2C[C@@H]([C@]2([C@]1(C)C(=O)C=C[C@@H]2O)O)Cl)C InChI=1S/C28H37ClO6/c1-13-10-20(35-25(33)14(13)2)15(3)26(4)18-6-7-19-16(17(18)12-24(26)32)11-21(29)28(34)23(31)9-8-22(30)27(19,28)5/h8-9,15-16,19-21,23-24,31-32,34H,6-7,10-12H2,1-5H3/t15-,16+,19+,20-,21+,23+,24-,26+,27+,28+/m1/s1 (2R)-2-[(1S)-1-[(4S,5R,6S,8R,9S,10R,16R,17S)-6-chloro-4,5,16-trihydroxy-10,17-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one 504.23 16680368 CHEMBL227460 BXGC0038506 adenanthin K C26H36O9 RQAVBFNKRIQRDR-ALUVBQLPSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1C(=O)[C@@H]3O)(C)C)O)[C@@H](C2=C)OC(=O)C InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)22(32)26(20,10-15)23(11)35-14(4)29/h15-18,20-23,30,32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,22+,23-,25+,26-/m1/s1 492.24 11081506 CHEMBL468548 BXGC0038507 n.a C21H26O6 KBIHHHDCLJQNHG-RNOWOOBNSA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12-,20+,21-/m0/s1 4-[(2S,3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 374.17 13870581 BXGC0038508 guanine C5H5N5O DVSXEQQNZWZVJD-UHFFFAOYSA-N N=C1NC(=O)C2=NC=NC2N1 InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1,3H,(H3,6,9,10,11) 2-amino-1,4-dihydropurin-6-one 151.05 23644321 BXGC0038509 n.a C29H48O2 KUBDEHGZXKPATK-ARIGZEHRSA-N O[C@@H]1CC[C@]2([C@H]([C@H]1C)[C@@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C29H48O2/c1-18-20(30)10-13-26(4)16-17-28(6)19(24(18)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-22,24,30H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,24+,26+,27-,28+,29+/m0/s1 428.37 BXGC0038510 N-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)benzamide C17H20N2O2 JSRAKTZEINQVIG-UHFFFAOYSA-N CNc1ccccc1C(=NCCc1ccc(cc1)OC)O InChI=1S/C17H20N2O2/c1-18-16-6-4-3-5-15(16)17(20)19-12-11-13-7-9-14(21-2)10-8-13/h3-10,18H,11-12H2,1-2H3,(H,19,20) N-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)benzamide 284.15 15408356 BXGC0038511 n.a C22H12O13 QCQXPORCTOCKGN-UHFFFAOYSA-N OC(=O)c1cc(O)c(c(c1COc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O InChI=1S/C22H12O13/c23-9-1-5(20(29)30)8(14(25)15(9)26)4-33-11-3-7-13-12-6(21(31)35-19(13)17(11)28)2-10(24)16(27)18(12)34-22(7)32/h1-3,23-28H,4H2,(H,29,30) 484.03 BXGC0038512 (2E)-undecenal C11H20O PANBRUWVURLWGY-UHFFFAOYSA-N CCCCCCCCC=CC=O InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h9-11H,2-8H2,1H3 undec-2-enal 168.15 62447 BXGC0038513 Indaconitine C34H47NO10 PHDZNMWTZQPAEW-RPTZFEPASA-N COC[C@@]12CN(CC)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25?,26+,27-,28?,29-,31+,32+,33- 629.32 92044467 BXGC0038514 Gossypetin 3-methyl ether C16H12O8 WLHKPDQFOBROCS-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2O)O)c1ccc(c(c1)O)O InChI=1S/C16H12O8/c1-23-16-13(22)11-9(19)5-10(20)12(21)15(11)24-14(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxy-3-methoxychromen-4-one 332.05 5386958 CHEMBL1986223 BXGC0038515 7-O-Methyl morroniside C18H28O11 IZODPOCIKVLNIL-CLIZMPKQSA-N COC1OC(C)C2C(C1)C(=COC2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7?,8?,10-,11?,12?,13-,14+,15-,17?,18+/m1/s1 methyl 3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 420.16 6325676 BXGC0038516 n.a C12H22O11 GUBGYTABKSRVRQ-IOEOSKAPSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9-,10+,11+,12+/m0/s1 342.12 BXGC0038517 Brevipsidone A C24H24O7 VPYHBRQMDZZLDV-UHFFFAOYSA-N COc1c(O)ccc2c1Oc1c(C(=O)O2)c(O)c(c2c1C=CC(O2)(C)C)CC=C(C)C InChI=1S/C24H24O7/c1-12(2)6-7-13-18(26)17-20(14-10-11-24(3,4)31-19(13)14)30-22-16(29-23(17)27)9-8-15(25)21(22)28-5/h6,8-11,25-26H,7H2,1-5H3 6,11-dihydroxy-12-methoxy-3,3-dimethyl-5-(3-methylbut-2-enyl)chromeno[6,5-c][1,5]benzodioxepin-7-one 424.15 25112476 BXGC0038518 dehydroabietic acid C20H28O2 NFWKVWVWBFBAOV-UHFFFAOYSA-N OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22) 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 300.21 15618 BXGC0038519 n.a C26H30O13 IRHVSUKVASTRGZ-MPBWFABASA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)ccc2c3c(O)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O13/c27-8-16-19(30)21(32)23(34)25(38-16)36-12-3-4-14-10(5-12)1-2-11-6-13(7-15(29)18(11)14)37-26-24(35)22(33)20(31)17(9-28)39-26/h1-7,16-17,19-35H,8-9H2/t16-,17-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 550.17 BXGC0038520 butiin C7H15NO3S CBFHOPPJBYHALQ-ZJGHLTBISA-N CCCCS(=O)C[C@H](C(=O)O)N InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m1/s1 (2S)-2-amino-3-butylsulfinylpropanoic acid 193.08 102029208 BXGC0038521 n.a C20H26O7 DOCCUZZGOVNQFS-FALSTODFSA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C([C@@H](C1)O)(C)C)O)O InChI=1S/C20H26O7/c1-8-9-4-10(21)13-19(6-9,15(8)23)17(25)27-12-5-11(22)18(2,3)14-16(24)26-7-20(12,13)14/h9-14,16,21-22,24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,13-,14-,16-,19+,20+/m1/s1 378.17 BXGC0038522 n.a C21H30O3 WJQSHJRCYIMMDH-CKJXQJPGSA-N COc1c(O)c2c(cc1C(C)C)[C@H]1OC[C@]32CCCC([C@@H]3C1)(C)C InChI=1S/C21H30O3/c1-12(2)13-9-14-15-10-16-20(3,4)7-6-8-21(16,11-24-15)17(14)18(22)19(13)23-5/h9,12,15-16,22H,6-8,10-11H2,1-5H3/t15-,16-,21+/m0/s1 330.22 21632855 BXGC0038523 Rupin B C17H20O7 ZLXIFWIIPCMMHF-RZUNIOFXSA-N CC(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@]1([C@@H]([C@@H]3O2)O1)C InChI=1S/C17H20O7/c1-6-9-8(21-7(2)18)5-15(3,20)17-11(10(9)22-14(6)19)16(4)12(23-16)13(17)24-17/h8-13,20H,1,5H2,2-4H3/t8-,9+,10-,11-,12+,13-,15+,16-,17+/m0/s1 336.12 101316846 BXGC0038524 n.a C29H36O8 GWXJKVPZWHSFDX-KWZACBJASA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)CC(=O)[C@H](C1(C)C)O InChI=1S/C29H36O8/c1-7-27(5)15-19(37-24(33)17-11-9-8-10-12-17)22-28(6)14-18(31)23(32)26(3,4)20(28)13-21(36-16(2)30)29(22,35)25(27)34/h7-12,19-23,32,35H,1,13-15H2,2-6H3/t19-,20+,21-,22-,23-,27+,28+,29+/m1/s1 512.24 BXGC0038525 Insulanoline C37H38N2O6 YFDYJYLNQVQKBP-VSGBNLITSA-N COc1cc2CCN([C@H]3c2c(c1O)Oc1ccc(cc1)C[C@H]1N(C)CCc2c1c1Oc4ccc(C3)cc4COc1c(c2)OC)C InChI=1S/C37H38N2O6/c1-38-14-12-24-19-31(42-4)35-37-33(24)27(38)16-21-5-8-26(9-6-21)44-36-32-23(18-30(41-3)34(36)40)11-13-39(2)28(32)17-22-7-10-29(45-37)25(15-22)20-43-35/h5-10,15,18-19,27-28,40H,11-14,16-17,20H2,1-4H3/t27-,28-/m1/s1 606.27 10054414 BXGC0038526 n.a C23H28O7 YXOKLDJVQQTVQC-ZWYFPDKCSA-N COC([C@H]1C=C2C(=O)[C@@H]3O[C@@H]3[C@H]3[C@H]4[C@@H]5[C@@]1([C@H](OO4)C=C(C)C)C(=O)[C@H]2[C@@H]5[C@@H]3O)(C)C InChI=1S/C23H28O7/c1-8(2)6-11-23-10(22(3,4)27-5)7-9-12(21(23)26)13-15(23)18(30-29-11)14(17(13)25)19-20(28-19)16(9)24/h6-7,10-15,17-20,25H,1-5H3/t10-,11-,12-,13+,14-,15-,17+,18+,19-,20+,23-/m1/s1 416.18 BXGC0038527 Rivularin C18H16O7 IYMNRCWUEDWTPE-UHFFFAOYSA-N COc1cccc(c1c1cc(=O)c2c(o1)c(OC)c(cc2O)OC)O InChI=1S/C18H16O7/c1-22-12-6-4-5-9(19)16(12)13-7-10(20)15-11(21)8-14(23-2)17(24-3)18(15)25-13/h4-8,19,21H,1-3H3 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-7,8-dimethoxychromen-4-one 344.09 13889022 BXGC0038528 morellic acid C33H36O8 COVMVPHACFXMAX-LICLKQGHSA-N CC(=CCc1c2OC34C(=CC5CC3C(OC4(C/C=C(/C(=O)O)\C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10+ 560.24 5366120 BXGC0038529 7-O-methylaloeresin A C29H30O11 WRLXHKDQSQMWSH-ZTUNSOAWSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(OC)cc(c2c1oc(CC(=O)C)cc2=O)C InChI=1S/C29H30O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,21,25-26,28-30,32,35-36H,11,13H2,1-3H3/b9-6+/t21-,25-,26+,28+,29-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 554.18 637110 BXGC0038530 Dracunculifoside C C24H26O12 ZEAUIMYFGPAHKG-WMPHAITBSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2ccc(cc2O)CCC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O12/c25-14-5-1-12(9-15(14)26)4-8-20(30)34-11-18-21(31)22(32)23(33)24(36-18)35-17-6-2-13(10-16(17)27)3-7-19(28)29/h1-2,4-6,8-10,18,21-27,31-33H,3,7,11H2,(H,28,29)/b8-4+/t18-,21-,22+,23-,24-/m1/s1 3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]propanoic acid 506.14 11762905 BXGC0038531 3beta,6beta,23-Trihydroxyoleana-12-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C48H78O19 DUQMBNHUHLOXBM-VKJCULEXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)C[C@@H](O)[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-21-29(53)31(55)34(58)40(63-21)66-37-25(18-49)64-39(36(60)33(37)57)62-19-26-30(54)32(56)35(59)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-27-44(4)11-10-28(52)45(5,20-50)38(44)24(51)17-47(27,7)46(22,6)13-15-48/h8,21,23-41,49-60H, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-2,2 958.51 101103171 BXGC0038532 2-[3beta-(Hydroxymethyl)-2alpha-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-5,7-dihydroxy-4H-1-benzopyran-4-one C26H22O10 LWFJEGQUKUEIRY-ZEQKJWHPSA-N OC[C@H]1Oc2cc(ccc2O[C@@H]1c1cc(OC)c(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C26H22O10/c1-32-21-6-13(7-22(33-2)25(21)31)26-23(11-27)35-19-5-12(3-4-17(19)36-26)18-10-16(30)24-15(29)8-14(28)9-20(24)34-18/h3-10,23,26-29,31H,11H2,1-2H3/t23-,26-/m1/s1 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one 494.12 10791345 CHEMBL88957 BXGC0038533 Cleistantoxin C21H18O8 GTFKUBXSHHHPRX-QOQPWIFLSA-N COc1c2[C@H](O)[C@H]3COC(=O)[C@@H]3[C@@H](c2cc2c1OCO2)c1ccc2c(c1)OCO2 InChI=1S/C21H18O8/c1-24-20-17-10(5-14-19(20)29-8-28-14)15(16-11(18(17)22)6-25-21(16)23)9-2-3-12-13(4-9)27-7-26-12/h2-5,11,15-16,18,22H,6-8H2,1H3/t11-,15+,16-,18+/m0/s1 (5R,5aR,8aR,9R)-9-(1,3-benzodioxol-5-yl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 398.1 71452884 CHEMBL2146936 BXGC0038534 2-Isobutyl-3,5,6-trimethylpyrazine C11H18N2 CMCOFWHSAGPVSF-UHFFFAOYSA-N CC(Cc1nc(C)c(nc1C)C)C InChI=1S/C11H18N2/c1-7(2)6-11-10(5)12-8(3)9(4)13-11/h7H,6H2,1-5H3 2,3,5-trimethyl-6-(2-methylpropyl)pyrazine 178.15 521191 BXGC0038535 Eicosapentaenoic acid methyl C21H32O2 QWDCYFDDFPWISL-ZACMJQCDSA-N CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4+,8-7+,11-10+,14-13+,17-16+ methyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate 316.24 5367433 BXGC0038536 3,7-Dihydroxy-2,5-diundecylnaphthoquinone C32H50O4 YAENWDLYFFETCQ-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)c2c(C(=O)C1=O)c(CCCCCCCCCCC)cc(c2)O InChI=1S/C32H50O4/c1-3-5-7-9-11-13-15-17-19-21-25-23-26(33)24-28-29(25)32(36)31(35)27(30(28)34)22-20-18-16-14-12-10-8-6-4-2/h23-24,33-34H,3-22H2,1-2H3 4,6-dihydroxy-3,8-di(undecyl)naphthalene-1,2-dione 498.37 11283406 BXGC0038537 2,3-Phenazinediol C12H8N2O2 UVPLITJCYDVORW-UHFFFAOYSA-N Oc1cc2nc3ccccc3nc2cc1O InChI=1S/C12H8N2O2/c15-11-5-9-10(6-12(11)16)14-8-4-2-1-3-7(8)13-9/h1-6,15-16H 212.06 135616208 BXGC0038538 Pitheduloside K C52H84O22 AZFFBGWLLZUTDW-RABNPTKTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-6 (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5 1060.55 21582615 CHEMBL1765592 BXGC0038539 (+)-1,14-Herbertenediol C15H22O2 AOYZAQMDZPHFIS-LSDHHAIUSA-N OC[C@]1(C)CCC[C@]1(C)c1cc(C)ccc1O InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(3)8-4-7-14(15,2)10-16/h5-6,9,16-17H,4,7-8,10H2,1-3H3/t14-,15+/m0/s1 2-[(1S,2R)-2-(hydroxymethyl)-1,2-dimethylcyclopentyl]-4-methylphenol 234.16 10868240 BXGC0038540 n.a C36H53Cl3O5 GTLHTVNKXAOYFH-NEYNPXGUSA-N ClCCCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Cl)Cl InChI=1S/C36H53Cl3O5/c1-23-10-3-5-12-26(14-7-8-17-37)35-31(42)21-28(22-32(35)43)36(44)24(2)11-4-6-13-27(15-9-16-33(38)39)34-29(40)19-25(18-23)20-30(34)41/h19-24,26-27,33,36,40-44H,3-18H2,1-2H3/t23-,24-,26+,27+,36+/m0/s1 670.3 46939425 BXGC0038541 Artobilichromene C25H24O7 PLAGFMDVHDUWRB-UHFFFAOYSA-N CC(=CCc1c(O)c(cc(c1O)O)c1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C)C InChI=1S/C25H24O7/c1-12(2)5-6-14-22(28)15(9-17(27)23(14)29)18-10-16(26)21-20(31-18)11-19-13(24(21)30)7-8-25(3,4)32-19/h5,7-11,27-30H,6H2,1-4H3 5-hydroxy-2,2-dimethyl-8-[2,4,5-trihydroxy-3-(3-methylbut-2-enyl)phenyl]pyrano[3,2-g]chromen-6-one 436.15 14259062 BXGC0038542 n.a C20H26O6 CCRQLJVTUBLUBL-DZFYVLQKSA-N COC(=O)/C/1=C\C[C@H](CC(=O)C[C@@H]2O[C@@](CC(=O)C1)(C)CC2=O)C(=C)C InChI=1S/C20H26O6/c1-12(2)13-5-6-14(19(24)25-4)8-16(22)10-20(3)11-17(23)18(26-20)9-15(21)7-13/h6,13,18H,1,5,7-11H2,2-4H3/b14-6-/t13-,18+,20-/m1/s1 362.17 BXGC0038543 n.a C31H38O9 JTAUWRDIHHZAQG-LOIBXFFCSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C[C@@H](OC(=O)C)C(=O)C1(C)C InChI=1S/C31H38O9/c1-8-29(6)15-20(40-26(35)19-12-10-9-11-13-19)24-30(7)16-21(38-17(2)32)25(34)28(4,5)22(30)14-23(39-18(3)33)31(24,37)27(29)36/h8-13,20-24,37H,1,14-16H2,2-7H3/t20-,21-,22+,23-,24-,29+,30+,31+/m1/s1 554.25 BXGC0038544 Neocryptolepine C16H12N2 PZIIKMBOSNKNFZ-UHFFFAOYSA-N Cn1c2ccccc2cc2c1nc1c2cccc1 InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-13-12-7-3-4-8-14(12)17-16(13)18/h2-10H,1H3 5-methylindolo[2,3-b]quinoline 232.1 390526 50412204 CHEMBL115585 BXGC0038545 3beta-Methoxyxuulanin C23H26O5 KJAYHWJUSXOBJV-BAGYTPMASA-N CO[C@@H]1[C@H](Oc2c([C@@H]1OC)c(OC)c1c(c2)OC(C=C1)(C)C)c1ccccc1 InChI=1S/C23H26O5/c1-23(2)12-11-15-16(28-23)13-17-18(20(15)24-3)21(25-4)22(26-5)19(27-17)14-9-7-6-8-10-14/h6-13,19,21-22H,1-5H3/t19-,21+,22-/m1/s1 (6S,7S,8R)-5,6,7-trimethoxy-2,2-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[3,2-g]chromene 382.18 10475006 BXGC0038546 [(3Ar,4S,6Z,9E,11S,11Ar)-11-Hydroxy-6,10-Dimethyl-3-Methylidene-2,8-Dioxo-4,5,11,11A-Tetrahydro-3Ah-Cyclodeca[B]Furan-4-Yl] 2-Methylprop-2-Enoate C19H22O6 LXINRHXYVUTAMQ-VZTPXQGASA-N C/C/1=C/C(=O)/C=C(\C)/[C@@H]([C@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6-,11-8+/t14-,15+,16-,17+/m0/s1 [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate 346.14 56642958 CHEMBL2002162 BXGC0038547 Petunidin 3-sambubioside C27H30O16 GUVCTUQWASBOTK-DHWVSNTBSA-O OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)OC)O)O)C([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H](C1O)O)O InChI=1S/C27H30O16/c1-38-16-3-9(2-13(31)19(16)33)24-17(6-11-12(30)4-10(29)5-15(11)40-24)41-27-25(22(36)21(35)18(7-28)42-27)43-26-23(37)20(34)14(32)8-39-26/h2-6,14,18,20-23,25-28,32,34-37H,7-8H2,1H3,(H3-,29,30,31,33)/p+1/t14-,18?,20+,21-,22+,23?,25?,26+,27 (2S,4S,5R)-2-[(2S,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 612.17 44256968 BXGC0038548 Cymarine C30H44O9 XQCGNURMLWFQJR-HLPDFKCVSA-N CO[C@H]1C[C@H](O[C@H]2CCC3([C@](C2)(O)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O)C InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20?,21?,22?,23+,25+,26-,27?,28?,29+,30?/m1/s1 (3S,5S)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 548.3 10504 BXGC0038549 n.a C17H26O KIWXXCLBXNHHQU-YHKKIHSWSA-N CCCCCCC/C=C\[C@@H](C#CC#CCCC)O InChI=1S/C17H26O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h14,16-18H,3-7,9-10,12H2,1-2H3/b16-14-/t17-/m1/s1 246.2 BXGC0038550 Galloyloxypaeoniflorin C30H32O16 UXLQQSZFSBGUNY-IOOVQMHJSA-N Oc1ccc(cc1)C(=O)OC[C@]12C3O[C@@]4(C1C[C@@]2(O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@@](O3)(C4)C)O InChI=1S/C30H32O16/c1-27-10-29(40)18-8-30(27,28(18,26(45-27)46-29)11-42-23(38)12-2-4-14(31)5-3-12)44-25-22(37)21(36)20(35)17(43-25)9-41-24(39)13-6-15(32)19(34)16(33)7-13/h2-7,17-18,20-22,25-26,31-37,40H,8-11H2,1H3/t17-,18?,20-,21+,22-,25+,26?,27+,28-,29+, 648.17 101636348 BXGC0038551 n.a C82H50O52 MVSUDPQBKNOTEZ-WIAYDVRRSA-N Oc1c(O)c2c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC(=O)c2c(c1O)[C@@H]1[C@@H]2OC(=O)c4c1c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H]2OC(=O)c5cc(O)c(c(c5c5c(C(=O)OC[C@]2(O)OC(=O)c2c(c4c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c5O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@@H]3[C@ InChI=1S/C82H50O52/c83-13-1-8-19(45(93)40(13)88)20-9(2-14(84)41(89)46(20)94)75(117)133-71-70-67-33(32-37(78(120)129-67)28(54(102)64(112)58(32)106)27-36(80(122)132-70)26(52(100)62(110)53(27)101)23-12(5-17(87)44(92)49(23)97)76(118)134-82(71,124)7-126-72(8)1 1866.13 BXGC0038552 Isopulegone C10H16O RMIANEGNSBUGDJ-BDAKNGLRSA-N C[C@@H]1CC[C@H](C(=O)C1)C(=C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 (2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one 152.12 10534862 BXGC0038553 n.a C25H41NO7 DQEABNIOXCZHOW-UIMAUDTQSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@H]([C@@H]3O)[C@H](C2)OC)O)[C@H](C[C@H]1O)OC InChI=1S/C25H41NO7/c1-6-26-10-23(11-30-2)15(27)8-16(32-4)25-13-7-12-14(31-3)9-24(29,17(13)19(12)28)18(22(25)26)20(33-5)21(23)25/h12-22,27-29H,6-11H2,1-5H3/t12-,13-,14+,15-,16+,17-,18+,19+,20+,21-,22-,23+,24-,25+/m1/s1 467.29 BXGC0038554 3,7-Dimethyl-8-hydroxy-2,6-octadienyl beta-D-glucopyranoside C16H28O7 XZHWSTJFHFQEOY-WIBXJVRESA-N OC/C(=C/CC/C(=C/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C)/C InChI=1S/C16H28O7/c1-10(4-3-5-11(2)8-17)6-7-22-16-15(21)14(20)13(19)12(9-18)23-16/h5-6,12-21H,3-4,7-9H2,1-2H3/b10-6+,11-5+/t12-,13-,14+,15-,16-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 332.18 14729929 BXGC0038555 n.a C21H24O6 ODQATBANLZCROD-YVEFUNNKSA-N CC[C@@H](C(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12-,17+/m0/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (2S)-2-methylbutanoate 372.16 92297005 BXGC0038556 n.a C20H24O6 YGPVSWCRLPDKIL-OELOVTELSA-N C/C=C(/C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C(=O)O)/C)\C InChI=1S/C20H24O6/c1-5-12(3)19(23)25-15-9-11(2)7-6-8-14(18(21)22)10-16-17(15)13(4)20(24)26-16/h5,7,10,15-17H,4,6,8-9H2,1-3H3,(H,21,22)/b11-7+,12-5+,14-10-/t15-,16-,17-/m1/s1 360.16 BXGC0038557 2-[(2R,4aS)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]propan-2-ol C15H24O ZGXJVMOLIQCZFN-IUODEOHRSA-N CC1=CCC[C@]2(C1=C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,10,12,16H,5,7-9H2,1-4H3/t12-,15-/m1/s1 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]propan-2-ol 220.18 10632752 BXGC0038558 BRN 3069878 C17H16Br2N2O4 SDAIMQSEPQFQJY-UHFFFAOYSA-N BrCCN(c1ccc(cc1)OC(=O)c1ccc(cc1)N(=O)=O)CCBr InChI=1S/C17H16Br2N2O4/c18-9-11-20(12-10-19)14-5-7-16(8-6-14)25-17(22)13-1-3-15(4-2-13)21(23)24/h1-8H,9-12H2 [4-[bis(2-bromoethyl)amino]phenyl] 4-nitrobenzoate 469.95 89920 CHEMBL3246943 BXGC0038559 Pisonin D C10H6O5 AHAIEGDZOQITKC-UHFFFAOYSA-N O=c1ccoc2c1c(O)c1c(c2)OCO1 InChI=1S/C10H6O5/c11-5-1-2-13-6-3-7-10(15-4-14-7)9(12)8(5)6/h1-3,12H,4H2 9-hydroxy-[1,3]dioxolo[4,5-g]chromen-8-one 206.02 53354907 CHEMBL1802142 BXGC0038560 artemisinine C15H22O5 BLUAFEHZUWYNDE-BHQSRUDESA-N O=C1O[C@@H]2OC3(C)CCC4[C@]2(C([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11?,13-,14?,15-/m1/s1 282.15 20105830 BXGC0038561 Rhodexin A C29H44O9 HFMLTKBZNAPPNY-DQQJREEZSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16-,17+,18-,19-,20-,22-,23+,24-,25-,26+,27+,28-,29+/m1/s1 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 536.3 10030114 BXGC0038562 Ecgonine C9H15NO4 SGHVFBNRWDMZKG-ZTVVOAFPSA-M O[C@@H]1C[C@H]2C[C@@H](C([C@@H]1C(=O)[O-])O)N2C InChI=1S/C9H15NO4/c1-10-4-2-5(10)8(12)7(9(13)14)6(11)3-4/h4-8,11-12H,2-3H2,1H3,(H,13,14)/p-1/t4-,5+,6-,7-,8?/m1/s1 (1R,3R,4R,6S)-3,5-dihydroxy-7-methyl-7-azabicyclo[4.1.1]octane-4-carboxylate 200.09 54613781 BXGC0038563 2-(Hydroxymethyl)-6-(1H-Indol-3-Yloxy)Oxane-3,4,5-Triol C14H17NO6 XVARCVCWNFACQC-UHFFFAOYSA-N OCC1OC(Oc2c[nH]c3c2cccc3)C(C(C1O)O)O InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol 295.11 258533 CHEMBL1561942 BXGC0038564 Malonylshisonin C39H38O21 HCZDGTUAMVKZNE-JZTVACDPSA-O O=C(C=Cc1ccc(cc1)O)OCC1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2ccc(c(c2)O)O)O)O[C@@H]2OC(COC(=O)CC(=O)O)[C@H]([C@@H](C2O)O)O)C(C([C@@H]1O)O)O InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40 3-[[(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 844.21 44256767 BXGC0038565 (1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1-(Benzoyloxy)-2,5,8,8-tetramethyl-4,9,11-triacetoxy-12-(hydroxymethyl)-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-3a-ol C33H44O10 TWNFZRPZTDQRKA-JGQOALDISA-N OC/C/1=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C[C@]2(O)[C@@H](OC(=O)C)[C@@H](C)/C=C/C([C@@H](C[C@H]1OC(=O)C)OC(=O)C)(C)C)C InChI=1S/C33H44O10/c1-19-13-14-32(6,7)28(41-22(4)36)16-27(40-21(3)35)25(18-34)15-26-29(43-31(38)24-11-9-8-10-12-24)20(2)17-33(26,39)30(19)42-23(5)37/h8-15,19-20,26-30,34,39H,16-18H2,1-7H3/b14-13+,25-15+/t19-,20-,26-,27+,28+,29-,30-,33+/m0/s1 600.29 24879538 CHEMBL507640 BXGC0038566 n.a C7H14O6 DZVQUXRVCGLPJK-OVHBTUCOSA-N OCC[C@H]1O[C@H](O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c8-2-1-3-4(9)5(10)6(11)7(12)13-3/h3-12H,1-2H2/t3-,4-,5-,6+,7+/m1/s1 194.08 131133849 BXGC0038567 n.a C47H78O18 CSOQQFFLTNOHSQ-LLHCVEKZSA-N OCC(=C[C@H]1O[C@@H]([C@@](C1)(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)O)C InChI=1S/C47H78O18/c1-21(18-48)16-23-17-47(58,42(57)61-23)25-10-14-45(6)24(25)8-9-29-44(5)13-12-30(43(3,4)28(44)11-15-46(29,45)7)63-41-38(65-39-35(55)33(53)31(51)22(2)60-39)37(26(50)20-59-41)64-40-36(56)34(54)32(52)27(19-49)62-40/h16,22-42,48-58H,8-15,17- 930.52 BXGC0038568 visnadin C21H24O7 GVBNSPFBYXGREE-CXWAGAITSA-N CC[C@H](C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11-,18-,19-/m1/s1 [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (2R)-2-methylbutanoate 388.15 442151 CHEMBL3989444 BXGC0038569 n.a C36H50O5 FKBMDXDGRZSAQH-BAVCCPPKSA-N O[C@H]1[C@@H]2C(=C)[C@@H](O)CC[C@]2(C)[C@H]2[C@]([C@H]1OC(=O)c1ccc(cc1)O)(C)[C@]1(C)CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@H]3C(=C)C InChI=1S/C36H50O5/c1-20(2)24-14-17-33(4)25(24)15-19-35(6)27(33)12-13-28-34(5)18-16-26(38)21(3)29(34)30(39)31(36(28,35)7)41-32(40)22-8-10-23(37)11-9-22/h8-11,24-31,37-39H,1,3,12-19H2,2,4-7H3/t24-,25+,26-,27+,28-,29-,30-,31-,33-,34+,35+,36-/m0/s1 562.37 BXGC0038570 ophiopogonoside A C21H38O8 DQRUOTCFENUXKV-YQVANZONSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@@]3([C@H]2[C@@](C)(O)CC[C@H]3O)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O8/c1-10(2)11-5-7-20(3)13(23)6-8-21(4,27)18(20)17(11)29-19-16(26)15(25)14(24)12(9-22)28-19/h10-19,22-27H,5-9H2,1-4H3/t11-,12+,13+,14+,15-,16+,17+,18-,19-,20-,21-/m0/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,5R,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 418.26 21589806 BXGC0038571 METHYL HEPTADECANOATE C18H36O2 HUEBIMLTDXKIPR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)OC InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3 methyl heptadecanoate 284.27 15609 BXGC0038572 (-)-Isorotundene C15H24 NPHFULIVCUBDDN-RVNFBZNISA-N C=C1CC2(C)CC[C@@H]1C[C@H]1[C@@H]2CC[C@H]1C InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h10,12-14H,2,4-9H2,1,3H3/t10-,12-,13-,14+,15?/m1/s1 204.19 42608204 BXGC0038573 Rubigervine C27H43NO2 AANKDJLVHZQCFG-UHFFFAOYSA-N OC1CCC2(C(=CCC3C2CC(O)C2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3 413.33 591288 BXGC0038574 dibromo-3-chloropropone C3H3Br2ClO GNWZITBRPXAMSE-UHFFFAOYSA-N ClCC(=O)C(Br)Br InChI=1S/C3H3Br2ClO/c4-3(5)2(7)1-6/h3H,1H2 1,1-dibromo-3-chloropropan-2-one 247.82 555292 BXGC0038575 Daniellic acid C20H28O3 ZQHJXKYYELWEOK-LCLWPZTBSA-N C=C1CC[C@H]2[C@@]([C@@H]1CCc1cocc1)(C)CCC[C@@]2(C)C(=O)O InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17+,19+,20-/m1/s1 (1R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 316.2 6955052 CHEMBL4281938 BXGC0038576 Myristoylated viral/cellular protein C18H32N8O8 VCNXRYDMKADZCN-UHFFFAOYSA-N NCC(=NC(C(=NC(C(=NC(C(=NC(C(=NC(C(=N)O)C)O)CO)O)C)O)C)O)CC(=N)O)O InChI=1S/C18H32N8O8/c1-7(14(21)30)22-18(34)11(6-27)26-16(32)9(3)23-15(31)8(2)24-17(33)10(4-12(20)28)25-13(29)5-19/h7-11,27H,4-6,19H2,1-3H3,(H2,20,28)(H2,21,30)(H,22,34)(H,23,31)(H,24,33)(H,25,29)(H,26,32) 2-[(2-aminoacetyl)amino]-N-[1-[[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanediamide 488.23 360126 BXGC0038577 Magnolol C18H18O2 VVOAZFWZEDHOOU-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol 266.13 72300 MLO 78304 CHEMBL180920 BXGC0038578 Viniferone B C15H14O8 KUJDOUXXVFFHCT-IFUGULHKSA-N OC(=O)C[C@@H]1OC(=O)C=C1[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O InChI=1S/C15H14O8/c16-6-1-9(17)7-3-10(18)15(23-11(7)2-6)8-4-14(21)22-12(8)5-13(19)20/h1-2,4,10,12,15-18H,3,5H2,(H,19,20)/t10-,12+,15-/m1/s1 2-[(2S)-5-oxo-3-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-2H-furan-2-yl]acetic acid 322.07 101345908 BXGC0038579 n.a C23H24O12 OPOXKCGDGZJWHI-UJGPHIHISA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)19(14)27)11-8-33-13-6-10(5-12(25)17(13)18(11)26)34-23-22(30)21(29)20(28)16(7-24)35-23/h3-6,8,16,20-25,27-30H,7H2,1-2H3/t16-,20-,21+,22-,23-/m1/s1 492.13 BXGC0038580 panasinsanol B C15H26O ZEQZCZRDJPTCHI-MWTAGDMHSA-N CC1(C)CC23[C@H]1CC[C@@]3(C)CCCC2(C)O InChI=1S/C15H26O/c1-12(2)10-15-11(12)6-9-13(15,3)7-5-8-14(15,4)16/h11,16H,5-10H2,1-4H3/t11-,13+,14?,15?/m0/s1 (2aS,4aR)-2,2,4a,8-tetramethyl-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-8-ol 222.2 131039 BXGC0038581 n.a C26H38O6 GRYOZIZNEBSQBX-YDICEIHXSA-N COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2([C@@H]1CC[C@]13[C@@]2(O)CC[C@H](C1)C(=C)[C@@H]3OC(=O)/C(=C/C)/C)C InChI=1S/C26H38O6/c1-7-15(2)21(28)32-20-16(3)17-8-13-26(30)23(4)11-10-19(27)24(5,22(29)31-6)18(23)9-12-25(20,26)14-17/h7,17-20,27,30H,3,8-14H2,1-2,4-6H3/b15-7+/t17-,18+,19+,20+,23-,24+,25+,26-/m1/s1 446.27 BXGC0038582 n.a C22H34O4 ULWOIBVJYLRVQJ-QLCXNNNDSA-N CC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC/C(=C/C(=O)O)/C)C InChI=1S/C22H34O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h13,18-19H,2,6-12,14H2,1,3-5H3,(H,24,25)/b15-13+/t18-,19-,21-,22+/m0/s1 362.25 BXGC0038583 3-HEPTENAL C7H12O ORAQCSKNITWHDW-SNAWJCMRSA-N CCC/C=C/CC=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h4-5,7H,2-3,6H2,1H3/b5-4+ (E)-hept-3-enal 112.09 5283317 BXGC0038584 2jke C6H13NO4 LXBIFEVIBLOUGU-JGWLITMVSA-O OC[C@H]1[NH2+]C[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5-,6-/m1/s1 (2R,3R,4R,5S)-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol 164.09 21769099 BXGC0038585 Butyl octyl phthalate C20H30O4 MURWRBWZIMXKGC-UHFFFAOYSA-N CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC InChI=1S/C20H30O4/c1-3-5-7-8-9-12-16-24-20(22)18-14-11-10-13-17(18)19(21)23-15-6-4-2/h10-11,13-14H,3-9,12,15-16H2,1-2H3 1-O-butyl 2-O-octyl benzene-1,2-dicarboxylate 334.21 66540 BXGC0038586 n.a C25H28O7 AKHPAIVSJWSTFS-CQSZACIVSA-N Oc1ccc(c(c1)O)c1cc(=O)c2c(o1)c(C[C@H](C(=C)C)CCC(O)(C)C)c(cc2O)O InChI=1S/C25H28O7/c1-13(2)14(7-8-25(3,4)31)9-17-19(28)11-20(29)23-21(30)12-22(32-24(17)23)16-6-5-15(26)10-18(16)27/h5-6,10-12,14,26-29,31H,1,7-9H2,2-4H3/t14-/m1/s1 440.18 BXGC0038587 Emodin glucoside B C21H20O10 HSWIRQIYASIOBE-QZNXSETBSA-N OCC1O[C@@H](Oc2cc(O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)C([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13?,17-,19+,20?,21-/m1/s1 1,6-dihydroxy-3-methyl-8-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 432.11 71316320 BXGC0038588 Deoxycamptothecin C20H16N2O3 PEZXVOHRDBYBFR-UHFFFAOYSA-N CCC1C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O InChI=1S/C20H16N2O3/c1-2-13-14-8-17-18-12(7-11-5-3-4-6-16(11)21-18)9-22(17)19(23)15(14)10-25-20(13)24/h3-8,13H,2,9-10H2,1H3 332.12 266552 CHEMBL1975782 BXGC0038589 n.a C18H38 HPDKJRSKBCPMIY-GOSISDBHSA-N CCCCCCCCCCCCCC[C@@H](CC)C InChI=1S/C18H38/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h18H,4-17H2,1-3H3/t18-/m1/s1 (3R)-3-methylheptadecane 254.3 98093878 BXGC0038590 Melampyroside C22H26O10 LPLWWIHUJXWQSS-VIOLRBFZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=CC3C2C(=CC3O)COC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O10/c23-9-15-17(25)18(26)19(27)22(31-15)32-21-16-12(8-14(24)13(16)6-7-29-21)10-30-20(28)11-4-2-1-3-5-11/h1-8,13-19,21-27H,9-10H2/t13?,14?,15-,16?,17-,18+,19-,21+,22+/m1/s1 [(1S)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate 450.15 5319332 BXGC0038591 Taccasteroside C C58H96O28 PZFQDFBDZAVRFU-MWINBPEOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@H]([C@@H](CC[C@H]([C@H]3CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@ InChI=1S/C58H96O28/c1-22(6-7-23(2)28-10-11-29-27-9-8-25-16-26(12-14-57(25,4)30(27)13-15-58(28,29)5)78-53-45(72)40(67)36(63)31(17-59)79-53)24(3)51(76)86-56-50(85-55-47(74)42(69)38(65)33(19-61)81-55)43(70)39(66)35(83-56)21-77-52-48(75)44(71)49(34(20-62)82-5 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S, 1240.61 11309354 BXGC0038592 2-[(alphaZ)-3,4-Dihydroxybenzylidene]-6-(3-O,4-O,6-O-triacetyl-beta-D-glucopyranosyloxy)-7-hydroxybenzofuran-3(2H)-one C27H26O14 AHLQXSOCSBYAFH-LVNWGQRMSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O InChI=1S/C27H26O14/c1-11(28)36-10-20-25(37-12(2)29)26(38-13(3)30)23(35)27(41-20)40-18-7-5-15-21(33)19(39-24(15)22(18)34)9-14-4-6-16(31)17(32)8-14/h4-9,20,23,25-27,31-32,34-35H,10H2,1-3H3/b19-9-/t20-,23-,25-,26-,27-/m1/s1 [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate 574.13 10603216 BXGC0038593 n.a C29H46O8 UCZWKSBUBPXEDG-KPVJLKNWSA-N CC[C@@H]([C@@H]([C@H]1O[C@]2(O[C@](O)([C@H](c3oc(CC)c(c(=O)c3C)C)C)[C@H]([C@H]([C@H]2C)O)C)[C@@H](C(=O)[C@@H]1C)C)C)O InChI=1S/C29H46O8/c1-11-21(30)13(3)26-16(6)24(32)18(8)29(36-26)19(9)25(33)17(7)28(34,37-29)20(10)27-15(5)23(31)14(4)22(12-2)35-27/h13,16-21,25-26,30,33-34H,11-12H2,1-10H3/t13-,16-,17-,18+,19+,20-,21-,25+,26+,28-,29-/m0/s1 (2S,3S,4R,5R,6R,8R,9R,11R)-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2,4-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-10-one 522.32 23247576 BXGC0038594 2-dodecenoic acid C12H22O2 PAWGRNGPMLVJQH-ZHACJKMWSA-N CCCCCCCCC/C=C/C(=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+ (E)-dodec-2-enoic acid 198.16 5282729 3X1 CHEMBL4281333 BXGC0038595 bebeerine C36H38N2O6 NGZXDRGWBULKFA-NSOVKSMOSA-N COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1 594.27 12300019 BXGC0038596 Isoadiantone C29H48O DCBAVUVLEYSTPU-NYYMQMOASA-N CC(=O)C1CCC2([C@H]1CCC1(C2CCC2[C@@]1(C)CCC1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20?,21-,22?,23?,24?,26?,27-,28?,29+/m0/s1 1-[(3aS,5bR,11aS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone 412.37 5318494 BXGC0038597 Amorphispironone C23H22O7 SEEWCETYCHIPHH-FHJLPGHOSA-N COC1=C[C@]2(OC[C@@H]3[C@H]2C(=O)c2c(O3)c3C=CC(Oc3cc2)(C)C)C(=O)C=C1OC InChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23+/m1/s1 410.14 3086653 CHEMBL491001 BXGC0038598 Merotaine C30H48O3 WCGUUGGRBIKTOS-XUTPQDOASA-N C[C@@H]1CC[C@@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30-/m1/s1 (1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 456.36 45483617 BXGC0038599 n.a C29H48O YNRKGFWLRLJWJB-SNHMSHGASA-N O=CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](C)[C@H](C)CC2)C)C)C(C)C InChI=1S/C29H48O/c1-19(2)22-12-14-29(8)24(27(22,6)17-18-30)10-9-23-25-21(4)20(3)11-13-26(25,5)15-16-28(23,29)7/h9,18-22,24-25H,10-17H2,1-8H3/t20-,21+,22+,24-,25-,26-,27+,28-,29-/m1/s1 412.37 BXGC0038600 Derrisisoflavone B C25H26O6 VTPPCNLZUDSZGM-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c(c1)CC(C(=C)C)O)O)C InChI=1S/C25H26O6/c1-13(2)5-7-17-21(28)11-22-23(24(17)29)25(30)18(12-31-22)15-6-8-19(26)16(9-15)10-20(27)14(3)4/h5-6,8-9,11-12,20,26-29H,3,7,10H2,1-2,4H3 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one 422.17 10812165 BXGC0038601 Fucose C6H12O5 PNNNRSAQSRJVSB-KCDKBNATSA-N O=C[C@H]([C@@H]([C@@H]([C@@H](O)C)O)O)O InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1 (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal 164.07 3034656 BXGC0038602 Cynanoside C C40H60O15 VOCRVCNURZGNQH-QMTQWVMQSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@H]([C@@H]([C@]2(C[C@H]1O)C)CCC(=O)c1ccoc1C)C(=O)O InChI=1S/C40H60O15/c1-19-24(12-13-49-19)27(41)11-10-26-25(39(45)46)9-8-23-14-30(29(43)18-40(23,26)5)53-34-17-32(48-7)38(22(4)52-34)55-33-15-28(42)37(21(3)51-33)54-35-16-31(47-6)36(44)20(2)50-35/h8,12-13,20-22,25-26,28-38,42-44H,9-11,14-18H2,1-7H3,(H,45,46 (1S,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro 780.39 11285756 BXGC0038603 2-Methylpent-2-enal C6H10O IDEYZABHVQLHAF-UHFFFAOYSA-N CC(=CCC)C=O InChI=1S/C6H10O/c1-3-4-6(2)5-7/h4-5H,3H2,1-2H3 2-methylpent-2-enal 98.07 12177 BXGC0038604 onind C36H44O12 CRQJUGODOJJIRJ-UHFFFAOYSA-N CC(C(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)c(c(c1O)C(=O)C(C)C)O)C InChI=1S/C36H44O12/c1-13(2)23(37)20-27(41)16(11-18-29(43)21(24(38)14(3)4)33(47)35(7,8)31(18)45)26(40)17(28(20)42)12-19-30(44)22(25(39)15(5)6)34(48)36(9,10)32(19)46/h13-15,40-46H,11-12H2,1-10H3 4-[[3-[[2,6-dihydroxy-3,3-dimethyl-5-(2-methylpropanoyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,4,6-trihydroxy-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 668.28 14057345 BXGC0038605 Corynoxine B C22H28N2O4 DAXYUDFNWXHGBE-KFFVICKMSA-N CO/C=C(/[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@@]12C(=Nc2c1cccc2)O)\C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13-/t14-,15+,19+,22-/m1/s1 methyl (Z)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 384.2 53326136 BXGC0038606 Garcinielliptone K C33H42O5 LCBFHHASTPVWNU-AQCLMGBYSA-N CC(=CC[C@H]1C[C@]2(C(=O)c3ccccc3)C3=C(C(=O)[C@](C1(C)C)(C2=O)CC=C(C)C)C[C@H](O3)C(O)(C)C)C InChI=1S/C33H42O5/c1-20(2)14-15-23-19-32(26(34)22-12-10-9-11-13-22)28-24(18-25(38-28)31(7,8)37)27(35)33(29(32)36,30(23,5)6)17-16-21(3)4/h9-14,16,23,25,37H,15,17-19H2,1-8H3/t23-,25-,32-,33-/m0/s1 518.3 21573061 BXGC0038607 (5alpha,10beta)-12,16-Epoxycassa-8,11,13,15-tetraene C20H26O QWTSMPKFTJSMFD-AZUAARDMSA-N Cc1c2CC[C@@H]3[C@](c2cc2c1cco2)(C)CCCC3(C)C InChI=1S/C20H26O/c1-13-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17-15(13)8-11-21-17/h8,11-12,18H,5-7,9-10H2,1-4H3/t18-,20+/m0/s1 (4aS,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran 282.2 101223890 BXGC0038608 CAESALMIN D C26H36O9 ZMDJQZBKCANBDV-ZWSLWUGUSA-N CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3c([C@]2(C)O)cco3)[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CC[C@@H]2OC(=O)C)C InChI=1S/C26H36O9/c1-13(27)33-19-8-10-23(4,5)26(31)22(35-15(3)29)21(34-14(2)28)20-17(24(19,26)6)12-18-16(9-11-32-18)25(20,7)30/h9,11,17,19-22,30-31H,8,10,12H2,1-7H3/t17-,19-,20-,21+,22-,24-,25-,26+/m0/s1 [(1S,4aR,5S,6R,6aS,7R,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 492.24 10323384 CHEMBL464487 BXGC0038609 Quinine C20H24N2O2 SWUJZPBOVFEUQT-GEQWREAYSA-N C=C[C@H]1CN2CCC1C[C@H]2[C@H](c1cnc2c(c1)cc(cc2)OC)O InChI=1S/C20H24N2O2/c1-3-13-12-22-7-6-14(13)10-19(22)20(23)16-8-15-9-17(24-2)4-5-18(15)21-11-16/h3-5,8-9,11,13-14,19-20,23H,1,6-7,10,12H2,2H3/t13-,14?,19-,20-/m0/s1 (S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-3-yl)methanol 324.18 45358146 BXGC0038610 7Beta-Hydroxysitosterol C29H50O2 SXJVFYZNUGGHRG-PZHNMUJHSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1 (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 430.38 12309569 50242187 CHEMBL455367 BXGC0038611 Ethylene glycol dibutyl ether C10H22O2 GDXHBFHOEYVPED-UHFFFAOYSA-N CCCCOCCOCCCC InChI=1S/C10H22O2/c1-3-5-7-11-9-10-12-8-6-4-2/h3-10H2,1-2H3 1-(2-butoxyethoxy)butane 174.16 8188 BXGC0038612 Glucoconvallasaponin B C38H62O15 WTBJYOOHMFWKMY-FUAAWXIXSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](O)C3(C([C@H]2O)(CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3/t16?,17?,18?,19?,20?,21-,22?,23-,2 758.41 11968499 BXGC0038613 n.a C50H82O24S WNKXLPJVTVBOEW-SMYWTDCFSA-M OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C)O[C@H]2C[C@@H]3C(=CC[C@]4([C@H]3CC[C@@H]4[C@](CC(=O)CC(C)C)(O)C)C)[C@@]3([C@@H]2C[C@H](CC3)OS(=O)(=O)[O-])C)[C@@H]([C@H]([C@ InChI=1S/C50H82O24S/c1-20(2)14-23(52)17-50(7,62)32-9-8-26-25-16-29(28-15-24(74-75(63,64)65)10-12-48(28,5)27(25)11-13-49(26,32)6)69-46-41(61)42(34(54)22(4)68-46)72-47-43(73-44-39(59)37(57)33(53)21(3)67-44)36(56)31(19-66-47)71-45-40(60)38(58)35(55)30(18-51) 1097.48 BXGC0038614 (?)-1-epi-Alexine C8H15NO4 AIQMLBKBQCVDEY-FMGWEMOISA-N OC[C@H]1[C@H](O)[C@@H]([C@@H]2N1CC[C@H]2O)O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8+/m0/s1 (1R,2S,3S,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 189.1 21576628 BXGC0038615 n.a C27H44O UPGTYLFCVNHBTN-NIIRFEGUSA-N CC(C/C=C/[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-9,18-19,21-25,28H,7,10-17H2,1-5H3/b8-6+/t19-,21-,22+,23+,24+,25+,26-,27+/m0/s1 384.34 BXGC0038616 11-Eicosenoic acid C20H38O2 BITHHVVYSMSWAG-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCCCC(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9+ (E)-icos-11-enoic acid 310.29 5282769 BXGC0038617 Isolaureatin C15H20Br2O2 FVHHRUHDUJVLNL-ZQVZVIRFSA-N C#C/C=C/C[C@@H]1O[C@H](C[C@@H]2O[C@H]1C[C@@H]2Br)[C@H](CC)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12-,13+,14-,15-/m0/s1 (1S,2S,4R,6S,7S)-7-bromo-4-[(1S)-1-bromopropyl]-2-[(E)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[4.2.1]nonane 389.98 11101244 BXGC0038618 n.a C15H20O3 ZRGVVFJDAHZPKJ-MFPXTQHRSA-N CC(=O)/C=C/C1=CC[C@@H](CC[C@@H]1C)C(=C)C(=O)O InChI=1S/C15H20O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h5,7-8,10,14H,3-4,6,9H2,1-2H3,(H,17,18)/b7-5+/t10-,14+/m0/s1 2-[(1R,5S)-5-methyl-4-[(E)-3-oxobut-1-enyl]cyclohept-3-en-1-yl]prop-2-enoic acid 248.14 44453605 CHEMBL256171 BXGC0038619 5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-3,6,8-Trimethoxychromen-4-One C19H18O9 DEQJJTUOVGHXHW-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C19H18O9/c1-24-10-7-8(5-6-9(10)20)15-18(26-3)13(22)11-12(21)17(25-2)14(23)19(27-4)16(11)28-15/h5-7,20-21,23H,1-4H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,8-trimethoxychromen-4-one 390.1 5386959 CHEMBL77156 BXGC0038620 n.a C35H58O6 ITYGLICZKGWOPA-UDAJRBPLSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35 574.42 BXGC0038621 N-Choloylglycine C26H43NO6 RFDAIACWWDREDC-NLKBZSSJSA-N O[C@@H]1CC[C@]2([C@@H](C1)C[C@H](C1C2C[C@H](O)[C@]2(C1CC[C@@H]2[C@@H](CCC(=NCC(=O)O)O)C)C)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18?,19?,20-,21+,24?,25+,26-/m1/s1 2-[[(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid 465.31 45109806 BXGC0038622 ailantinol F C20H26O6 KSVXQRSKFJWVOH-QCLZPWDHSA-N O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H](C(=O)[C@@]3([C@@H]3[C@@]2([C@@H](C1)C(=C(C3=O)O)C)C)C)O InChI=1S/C20H26O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8,10-13,17,21,23H,5-7H2,1-4H3/t8-,10+,11+,12+,13-,17+,19-,20+/m1/s1 362.17 10926539 BXGC0038623 ginsenoside F4 C42H70O12 QOMBXPYXWGTFNR-PWAOTOFHSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/CC=C(C)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12+/t22-,23+,24+,25-,26 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hyd 766.49 102179726 CHEMBL3634728 BXGC0038624 (3R,7a'beta)-4-Methylene-3a'beta,4'beta-dimethyl-5'alpha-(angeloyloxy)-4,5-dihydrospiro[furan-3(2H),2'-hydrindane]-2-one C20H28O4 FJDDYDAPZXSWAP-ZWQIZNORSA-N C/C=C(\C(=O)O[C@@H]1CC[C@H]2[C@]([C@H]1C)(C)C[C@@]1(C2)C(=O)OCC1=C)/C InChI=1S/C20H28O4/c1-6-12(2)17(21)24-16-8-7-15-9-20(11-19(15,5)14(16)4)13(3)10-23-18(20)22/h6,14-16H,3,7-11H2,1-2,4-5H3/b12-6-/t14-,15+,16+,19+,20+/m0/s1 [(2R,3aS,4R,5R,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (Z)-2-methylbut-2-enoate 332.2 76326384 CHEMBL2252626 BXGC0038625 benzyl C7H7 SLRMQYXOBQWXCR-UHFFFAOYSA-N C=C1[CH]C=CC=C1 InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2 methylbenzene 92.06 123147 BXGC0038626 diosmin C28H32O15 GZSOSUNBTXMUFQ-YGIJQSJJSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19-,21-,22+,23-,24-,25+,26-,27+,28+/m0/s1 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 608.17 53384378 BXGC0038627 GPUOMCZFJZZLJT-UHFFFAOYSA-N C10H16O GPUOMCZFJZZLJT-UHFFFAOYSA-N CC1C=CC(C(=O)C1)C(C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-5,7-9H,6H2,1-3H3 5-methyl-2-propan-2-ylcyclohex-3-en-1-one 152.12 573534 BXGC0038628 n.a C20H26O6 VWJYWGYJIDQUEG-FHXWASNYSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@H]1C(=C)C(=O)O2)/C)/C)\CO InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18-/m1/s1 362.17 BXGC0038629 SALICINOLIDE C36H50O17 AQXXXWQVIBWEMN-LSRVTXRBSA-N CC(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)[C@@]2(O)CCC(=O)O[C@H]1C(C)(C)[C@H]1O[C@@H]1[C@H](C(=O)[C@@]1([C@@H]([C@H]2OC(=O)C)[C@@H](OC(=O)C)[C@](C1)(C)OC(=O)C)OC(=O)C)C InChI=1S/C36H50O17/c1-15(2)32(44)51-31-25(46-17(4)37)30-33(9,10)29-24(50-29)16(3)26(43)36(53-21(8)41)14-34(11,52-20(7)40)27(47-18(5)38)23(36)28(48-19(6)39)35(31,45)13-12-22(42)49-30/h15-16,23-25,27-31,45H,12-14H2,1-11H3/t16-,23-,24-,25+,27-,28-,29+,30-,31 754.3 70698045 BXGC0038630 Ethyl 3,4,5-Trimethoxybenzoate C12H16O5 UEOFNBCUGJADBM-UHFFFAOYSA-N CCOC(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3 ethyl 3,4,5-trimethoxybenzoate 240.1 231162 CHEMBL501163 BXGC0038631 n.a C26H32O8 HWAJASVMTDEFJN-KYGIBCLMSA-N O=C1C[C@H](O)[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@@]31O[C@H]3C(=O)O[C@H]2c1ccoc1)C)C)C InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3/t14-,15+,16+,19+,20+,23+,24-,25+,26+/m1/s1 472.21 BXGC0038632 Des-N-Methylnoracronycine C18H15NO3 RPWNPBFZWFWZNJ-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c([nH]2)cccc1 InChI=1S/C18H15NO3/c1-18(2)8-7-11-14(22-18)9-13(20)15-16(11)19-12-6-4-3-5-10(12)17(15)21/h3-9,20H,1-2H3,(H,19,21) 6-hydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one 293.11 5479541 CHEMBL454569 BXGC0038633 3-Methoxycinnamic acid C10H10O3 LZPNXAULYJPXEH-AATRIKPKSA-N COc1cccc(c1)/C=C/C(=O)O InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+ (E)-3-(3-methoxyphenyl)prop-2-enoic acid 178.06 637668 CHEMBL95769 BXGC0038634 ETHYL NONADECANOATE C21H42O2 ICVYQLQYVCXJNE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)OCC InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-4-2/h3-20H2,1-2H3 ethyl nonadecanoate 326.32 29008 BXGC0038635 oleic acid C15H28O2 DJCQJZKZUCHHAL-SREVYHEPSA-N CCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h6-7H,2-5,8-14H2,1H3,(H,16,17)/b7-6- (Z)-pentadec-9-enoic acid 240.21 11708534 BXGC0038636 n.a C42H60O7 TZTFIZUHAXDGQM-ABBNZJFMSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C InChI=1S/C42H60O7/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(49-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42(48)39(8,9)24-34(44)25-41(42,11)47/h12-22,34-35,44,46-48H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23? [(1S,3R)-3-hydroxy-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-17-oxo-18-[(1S,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]cyclohexyl] acetate 676.43 20054917 BXGC0038637 Niazidin C15H18N2O6S NYQKSLDPYVPTRT-CNJBRALLSA-N N#COC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)S InChI=1S/C15H18N2O6S/c1-8-11(18)12(19)13(20)14(22-8)23-10-4-2-9(3-5-10)6-17-15(24)21-7-16/h2-5,8,11-14,18-20H,6H2,1H3,(H,17,24)/t8-,11-,12+,13+,14-/m0/s1 O-cyano N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate 354.09 11792427 BXGC0038638 Gerontoxanthone A C23H22O6 YNHZDINWEJCMRF-UHFFFAOYSA-N Oc1c2OC(C)(C)C=Cc2cc2c1oc1cc3OC(C(c3c(c1c2=O)O)(C)C)C InChI=1S/C23H22O6/c1-10-23(4,5)16-14(27-10)9-13-15(18(16)25)17(24)12-8-11-6-7-22(2,3)29-20(11)19(26)21(12)28-13/h6-10,25-26H,1-5H3 394.14 11948658 53426 CHEMBL517514 BXGC0038639 strospeside C30H46O9 CPFNIKYEDJFRAT-RVPZLBNISA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 550.31 21636336 BXGC0038640 alpha-cyperene C15H24 MOTCYZHGMCNNRH-AWKYBWMHSA-N CC(=C)C1CC[C@@]2(C(=C(C)CCC2)C1)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13H,1,5-10H2,2-4H3/t13?,15-/m1/s1 (4aR)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 204.19 90657506 BXGC0038641 Arundine C17H14N2 VFTRKSBEFQDZKX-UHFFFAOYSA-N c1ccc2c(c1)c(c[nH]2)Cc1c[nH]c2c1cccc2 InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 3-(1H-indol-3-ylmethyl)-1H-indole 246.12 3071 CHEMBL446452 BXGC0038642 n.a C33H50O8 CPDZEWXZPRHIGS-SQDBZJPASA-N CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@@H](C(O)(C)C)O InChI=1S/C33H50O8/c1-17(34)40-25-15-23-29(2,3)24(36)12-13-31(23,6)26-20(35)16-32(7)19(10-11-22(32)33(25,26)8)18-14-21(41-28(18)39-9)27(37)30(4,5)38/h11-13,18-21,23,25-28,35,37-38H,10,14-16H2,1-9H3/t18-,19-,20+,21-,23-,25+,26+,27-,28+,31-,32-,33+/m0/s1 574.35 BXGC0038643 n.a C23H32O10 WSKYODODCBIABQ-GWXLIUMUSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](OC(=O)/C(=C\C)/C)[C@H](O)[C@@H]([C@H]([C@H]1OC(=O)/C(=C\C)/C)O)OC(=O)C)/C InChI=1S/C23H32O10/c1-8-11(4)21(27)31-18-15(25)17(30-14(7)24)16(26)19(32-22(28)12(5)9-2)20(18)33-23(29)13(6)10-3/h8-10,15-20,25-26H,1-7H3/b11-8-,12-9-,13-10-/t15-,16-,17-,18-,19+,20+/m1/s1 468.2 BXGC0038644 Stizolicin C20H26O7 SUXRDYUTTDFKDJ-BXDRXQDJSA-N OC/C=C(/C(=O)O[C@H]1C/C(=C/CC[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C)\CO InChI=1S/C20H26O7/c1-11-5-4-7-20(3)17(27-20)16-15(12(2)18(23)26-16)14(9-11)25-19(24)13(10-22)6-8-21/h5-6,14-17,21-22H,2,4,7-10H2,1,3H3/b11-5+,13-6+/t14-,15+,16-,17+,20+/m0/s1 378.17 15089249 CHEMBL270307 BXGC0038645 Macrostemonoside J C45H76O20 FRVIYMUWTVFMSJ-MZHOTIMUSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@H]4CC3C2[C@@H](C(O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H76O20/c1-18(17-59-40-37(56)34(53)31(50)27(14-46)61-40)7-10-45(58)19(2)30-26(65-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)60-42-39(36(55)33(52)29(16-48)63-42)64-41-38(57)35(54)32(51)28(15-47)62-41/h18-42,46-58H,5-17H2,1-4H 936.49 10011074 BXGC0038646 23-Deoxojessic acid C31H50O4 JAIDDVHUAQNJDH-AWYYEBERSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C InChI=1S/C31H50O4/c1-18(2)19(3)8-9-20(4)21-12-13-28(6)22-10-11-23-29(7,26(34)35)24(32)16-25(33)31(23)17-30(22,31)15-14-27(21,28)5/h18,20-25,32-33H,3,8-17H2,1-2,4-7H3,(H,34,35)/t20-,21-,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1 486.37 44344977 CHEMBL118833 BXGC0038647 Neoligularidine C21H29NO7 ZOIAVVNLMDKOIV-JNNPZHNTSA-N C/C=C\1/C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6-,16-7-/t13-,17-,21+/m1/s1 [(1R,4Z,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate 407.19 6440920 BXGC0038648 Elemene C15H24 OPFTUNCRGUEPRZ-ILXRZTDVSA-N C=C[C@@]1(C)CC[C@H](C[C@H]1C(=C)C)C(=C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15+/m1/s1 (1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane 204.19 641756 BXGC0038649 4-O-[3-O-[3-O-(3-O-beta-D-Galactopyranosyl-beta-D-galactopyranosyl)-beta-D-galactopyranosyl]-beta-D-galactopyranosyl]-beta-D-glucopyranose C30H52O26 PRAIJYBZUMDNMF-LBZGBDQLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C30H52O26/c31-1-6-11(36)15(40)18(43)27(49-6)54-23-12(37)8(3-33)51-29(20(23)45)56-25-14(39)9(4-34)52-30(21(25)46)55-24-13(38)7(2-32)50-28(19(24)44)53-22-10(5-35)48-26(47)17(42)16(22)41/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13+,14+,15+,16-,17-,18-, (2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hyd 828.27 101260562 BXGC0038650 beta-farnesene C15H24 JSNRRGGBADWTMC-NTCAYCPXSA-N C=CC(=C)CC/C=C(/CCC=C(C)C)\C InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+ (6E)-7,11-dimethyl-3-methylidenedodeca-1,6,10-triene 204.19 5281517 BXGC0038651 Flindersine C14H13NO2 PXNMNABLQWUMCX-UHFFFAOYSA-N Oc1nc2ccccc2c2c1C=CC(O2)(C)C InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) 2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one 227.09 68230 CHEMBL1507844 BXGC0038652 Isooleoacteoside C46H58O25 NJIBYWMHTBDPCP-UNLHVXOPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H58O25/c1-4-22-23(24(42(61)62-3)17-65-43(22)71-46-38(59)36(57)34(55)29(16-47)67-46)15-32(53)64-18-30-40(69-31(52)10-7-20-5-8-25(48)27(50)13-20)41(70-45-37(58)35(56)33(54)19(2)66-45)39(60)44(68-30)63-12-11-21-6-9-26(49)28(51)14-21/h4-10,13-14,1 methyl (4S,5E,6S)-4-[2-[[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)- 1010.33 11051372 BXGC0038653 n.a C48H78O19 WYQVAPGDARQUBT-NNEHINKESA-N OC[C@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@@]34CC[C@H]([C@H]([C@H]4C4=CC[C@@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@H]3[C@@]5(C)C[C@@H]([C@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 958.51 BXGC0038654 cholesterol C27H46O HVYWMOMLDIMFJA-LBHVWCRMSA-N CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 (3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 386.35 6432564 BXGC0038655 (E)-Eremophila-1(10),7(11)-dien-12-ol C15H24O FXWSXJNUPFBCMQ-GDULLBNJSA-N OC/C(=C/1\CCC2=CCC[C@H]([C@@]2(C1)C)C)/C InChI=1S/C15H24O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h6,12,16H,4-5,7-10H2,1-3H3/b13-11+/t12-,15+/m1/s1 (2E)-2-[(8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-ylidene]propan-1-ol 220.18 6428372 BXGC0038656 dehydroeffusol C17H14O2 GSSPKCPIRDPBQE-UHFFFAOYSA-N C=Cc1cc(O)cc2c1c1ccc(c(c1cc2)C)O InChI=1S/C17H14O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3-9,18-19H,1H2,2H3 5-ethenyl-1-methylphenanthrene-2,7-diol 250.1 5316810 BXGC0038657 n.a C27H44O3 REGABMXOVFDEIY-MJMLSXIRSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@@H]1[C@H]2C[C@@]2(O1)OC[C@H](C[C@@H]2C)C)C)C InChI=1S/C27H44O3/c1-16-11-17(2)27(29-15-16)14-23-24(30-27)13-22-20-6-5-18-12-19(28)7-9-25(18,3)21(20)8-10-26(22,23)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m0/s1 416.33 BXGC0038658 Picrasidine V C12H8N2O4 VELKHFGMMALQQU-UHFFFAOYSA-N COc1cccc2c1[nH]c1c2c(=O)c(=O)[nH]c1=O InChI=1S/C12H8N2O4/c1-18-6-4-2-3-5-7-9(13-8(5)6)11(16)14-12(17)10(7)15/h2-4,13H,1H3,(H,14,16,17) 8-methoxy-9H-pyrido[3,4-b]indole-1,3,4-trione 244.05 5320565 CHEMBL2229715 BXGC0038659 3beta-[2-O-[3-O-(2-O-Acetyl-beta-D-xylopyranosyl)-alpha-L-rhamnopyranosyl]-alpha-L-arabinopyranosyloxy]-23-hydroxyoleana-12-ene-28-oic acid C48H76O17 CPDBVIKRVHDUKD-VAVQVUJFSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)O)O)O)O)O InChI=1S/C48H76O17/c1-23-32(53)36(64-41-37(62-24(2)50)33(54)27(51)21-60-41)35(56)39(61-23)65-38-34(55)28(52)20-59-40(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7 924.51 101118028 BXGC0038660 Tenulin C17H22O5 CNIULSUYTFOEHN-OEHPVWETSA-N C[C@@H]1C[C@@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@]2([C@@H]1C=CC2=O)C)OC3(C)O)C InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9-,10+,12-,13-,15+,16+,17?/m1/s1 306.15 16745514 CHEMBL1544783 BXGC0038661 n.a C18H14O8 RWLCWWWLTRAVKI-MRVPVSSYSA-N O=C([C@H](O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O InChI=1S/C18H14O8/c1-8(19)18(24)25-10-5-13(22)17-14(23)7-15(26-16(17)6-10)9-2-3-11(20)12(21)4-9/h2-8,19-22H,1H3/t8-/m1/s1 358.07 BXGC0038662 Auraptene C19H22O3 RSDDHGSKLOSQFK-UHFFFAOYSA-N CC(=CCOc1ccc2c(c1)oc(=O)cc2)CCC=C(C)C InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3 7-(3,7-dimethylocta-2,6-dienoxy)chromen-2-one 298.16 400073 BXGC0038663 negundoside C23H28O12 RFCSGMIUBXUYSE-KLZCBZFCSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccc(cc1)O InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1 (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 496.16 9935561 CHEMBL519878 BXGC0038664 n.a C19H26O4 UFWMNZKJXRAQTF-IDESMTTMSA-N CC/C=C/C/C=C\C[C@@H]([C@@H](OC(=O)C)C/C=C/C#C)OC(=O)C InChI=1S/C19H26O4/c1-5-7-9-10-11-13-15-19(23-17(4)21)18(22-16(3)20)14-12-8-6-2/h2,7-9,11-13,18-19H,5,10,14-15H2,1,3-4H3/b9-7+,12-8+,13-11-/t18-,19-/m0/s1 318.18 BXGC0038665 1-O-Methylemodin C16H12O5 IKIAXVIGUJMLHC-UHFFFAOYSA-N COc1cc(C)cc2c1C(=O)c1c(C2=O)cc(cc1O)O InChI=1S/C16H12O5/c1-7-3-9-14(12(4-7)21-2)16(20)13-10(15(9)19)5-8(17)6-11(13)18/h3-6,17-18H,1-2H3 1,3-dihydroxy-8-methoxy-6-methylanthracene-9,10-dione 284.07 10469084 CHEMBL453316 BXGC0038666 n.a C56H42O12 DTAYOOZOCCYGJM-ROTYRHRASA-N Oc1ccc(cc1)[C@H]1[C@H]2[C@@H](c3ccc(cc3)O)c3c([C@@H]1c1c2c2c(cc1O)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)c1c(cc3O)O[C@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)51(43)54-48(52)40(66)24-42-50(54)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-2 906.27 BXGC0038667 Neryl isobutyrate C14H24O2 OGJYXQFXLSCKTP-UHFFFAOYSA-N CC(=CCOC(=O)C(C)C)CCC=C(C)C InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3 3,7-dimethylocta-2,6-dienyl 2-methylpropanoate 224.18 16864 BXGC0038668 14-Deoxy-11,12-Didehydro-3,19-Dinicotinate-15-(2,8-Dimethanyl-2,7-Octanedieneylidene)-Andrographolide C42H48N2O6 FGJYTYSOHPJTRK-SSGBKKNDSA-N C/C=C/CCC/C=C(/C=C/1\C=C(C(=O)O1)/C=C/[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)COC(=O)c1cccnc1)OC(=O)c1cccnc1)\C InChI=1S/C42H48N2O6/c1-6-7-8-9-10-13-29(2)24-34-25-31(39(46)49-34)17-18-35-30(3)16-19-36-41(35,4)21-20-37(50-40(47)33-15-12-23-44-27-33)42(36,5)28-48-38(45)32-14-11-22-43-26-32/h6-7,11-15,17-18,22-27,35-37H,3,8-10,16,19-21,28H2,1-2,4-5H3/b7-6+,18-17+,29-1 [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-[(5E)-5-[(2E,7E)-2-methylnona-2,7-dienylidene]-2-oxofuran-3-yl]ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate 676.35 44437487 50210447 CHEMBL396677 BXGC0038669 n.a C43H62O17 CIZKACRDIVMTQA-XIZYHRGZSA-N COC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@@H]([C@@H]2O)O)C(=O)O)O[C@@H]2CC[C@@]3([C@H]([C@]2(C)CO)CC[C@]2([C@@H]3C(=O)C=C3[C@]2(C)CC[C@@]2([C@H]3C[C@@]3(C)C[C@@H]2OC3=O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C43H62O17/c1-38-15-19-18-14-20(45)32-40(3)10-9-22(41(4,17-44)21(40)8-11-43(32,6)42(18,5)13-12-39(19,2)23(16-38)57-37(38)54)56-36-31(27(49)26(48)29(58-36)33(51)52)60-35-28(50)24(46)25(47)30(59-35)34(53)55-7/h14,19,21-32,35-36,44,46-50H,8-13,15-17H 850.4 BXGC0038670 Trachylobane-3alpha-ol C20H32O JHYUVBXKRVZLON-CSMKTOTHSA-N O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]13[C@H]2C[C@@H]2[C@H](C1)[C@@]2(C3)C)C InChI=1S/C20H32O/c1-17(2)14-5-8-20-10-13-12(19(13,4)11-20)9-15(20)18(14,3)7-6-16(17)21/h12-16,21H,5-11H2,1-4H3/t12-,13+,14-,15+,16-,18-,19-,20+/m1/s1 288.25 101730804 BXGC0038671 Pinobanksin 3-O-propanoate C18H16O6 LIVRDRUFOJECRK-MSOLQXFVSA-N CCC(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1 InChI=1S/C18H16O6/c1-2-14(21)24-18-16(22)15-12(20)8-11(19)9-13(15)23-17(18)10-6-4-3-5-7-10/h3-9,17-20H,2H2,1H3/t17-,18+/m1/s1 [(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] propanoate 328.09 46886755 CHEMBL1094266 BXGC0038672 globulol C15H26O AYXPYQRXGNDJFU-CKVZAATNSA-N CC1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9?,10-,11-,12-,13-,15-/m1/s1 (1aR,4R,4aR,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 91746597 BXGC0038673 n.a C22H34O4 ORSAOVRZIKEJLG-PKSNXOPFSA-N C/C(=C\CC/C(=C/COC(=O)C)/C)/CC/C=C(/C(=O)O)\CCC=C(C)C InChI=1S/C22H34O4/c1-17(2)9-6-13-21(22(24)25)14-8-12-18(3)10-7-11-19(4)15-16-26-20(5)23/h9-10,14-15H,6-8,11-13,16H2,1-5H3,(H,24,25)/b18-10+,19-15+,21-14+ 362.25 BXGC0038674 Syringenin C17H24O9 QJVXKWHHAMZTBY-HSQUYPLRSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1OC(CO)[C@H]([C@H](C1O)O)O InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12?,13-,14-,15?,17+/m1/s1 (3S,4R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 372.14 24847743 BXGC0038675 n.a C24H18O8 HTMKGJVGPMKCNS-UMAATMKPSA-N O=C(OC1=C(c2ccc(cc2)O)C(=O)C(=C(C1=O)c1ccc(cc1)O)O)/C=C\[C@@H]1O[C@H]1C InChI=1S/C24H18O8/c1-12-17(31-12)10-11-18(27)32-24-20(14-4-8-16(26)9-5-14)22(29)21(28)19(23(24)30)13-2-6-15(25)7-3-13/h2-12,17,25-26,28H,1H3/b11-10-/t12-,17-/m0/s1 434.1 BXGC0038676 beta-Maaliene C15H24 UPGLJTCDRBIZKP-UHFFFAOYSA-N CC1=C2C3C(C3(C)C)CCC2(CCC1)C InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3 1,1,3a,7-tetramethyl-2,3,4,5,6,7b-hexahydro-1aH-cyclopropa[a]naphthalene 204.19 521242 BXGC0038677 evocarpine C23H33NO HWFYWIVOYBPLQU-SREVYHEPSA-N CCCC/C=C\CCCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6- 1-methyl-2-[(Z)-tridec-8-enyl]quinolin-4-one 339.26 5317303 BXGC0038678 7-(beta-xylosyl)-10-deacetyltaxol D C47H59NO17 CWZWURFOXDKAEB-OVSVXCLTSA-N CCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)O)(C)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O InChI=1S/C47H59NO17/c1-7-14-31(51)48-33(25-15-10-8-11-16-25)36(54)42(58)62-28-20-47(59)40(64-41(57)26-17-12-9-13-18-26)38-45(6,39(56)35(53)32(23(28)2)44(47,4)5)29(19-30-46(38,22-61-30)65-24(3)49)63-43-37(55)34(52)27(50)21-60-43/h8-13,15-18,27-30,33-38,40, 909.38 10700969 BXGC0038679 n.a C32H50O5 CIUCHIGIQYHQCU-CZQXVAATSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@H]1[C@]3(C)CC[C@@H]([C@@]1(C)C(=O)OC)O)(C)C InChI=1S/C32H50O5/c1-27(2)15-17-32(26(35)37-8)18-16-29(4)20(21(32)19-27)9-10-22-28(3)13-12-24(33)31(6,25(34)36-7)23(28)11-14-30(22,29)5/h9,21-24,33H,10-19H2,1-8H3/t21-,22+,23-,24-,28+,29+,30+,31-,32-/m0/s1 514.37 BXGC0038680 cis-3-Butyl-4-vinyl-cyclopentene C11H18 IVYGSBCZNNWNCE-MNOVXSKESA-N CCCC[C@H]1C=CC[C@H]1C=C InChI=1S/C11H18/c1-3-5-7-11-9-6-8-10(11)4-2/h4,6,9-11H,2-3,5,7-8H2,1H3/t10-,11+/m1/s1 (3S,4S)-3-butyl-4-ethenylcyclopentene 150.14 11051844 BXGC0038681 Acronylin C14H18O4 NYKKDRFAWMGIIT-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc(c1C(=O)C)O InChI=1S/C14H18O4/c1-8(2)5-6-10-11(16)7-12(17)13(9(3)15)14(10)18-4/h5,7,16-17H,6H2,1-4H3 1-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]ethanone 250.12 15558323 BXGC0038682 n.a C32H32O8 DTEMQMGQWQAFOF-ROJLCIKYSA-N COc1cccc(c1)CCc1cc(O)c(c(c1)OC)c1c(O)cc(cc1OC)[C@H]1OO[C@@H]1c1cccc(c1)OC InChI=1S/C32H32O8/c1-35-23-9-5-7-19(13-23)11-12-20-14-25(33)29(27(15-20)37-3)30-26(34)17-22(18-28(30)38-4)32-31(39-40-32)21-8-6-10-24(16-21)36-2/h5-10,13-18,31-34H,11-12H2,1-4H3/t31-,32-/m1/s1 544.21 BXGC0038683 13-Methyl-13-hydroxy-13,14-seco-17-norabieta-8(14),15-diene-19-al C20H32O2 GLJXUJMLZHNKJU-CENDIDJXSA-N C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O)(O)C InChI=1S/C20H32O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,14,16-17,22H,1-2,7-13H2,3-5H3/t16-,17-,18+,19+,20+/m0/s1 (1S,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde 304.24 101274319 BXGC0038684 n.a C21H18O12 LPXGCZRQLILWOH-UKZWKHHHSA-N COc1c(O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O InChI=1S/C21H18O12/c1-5-12(23)14(25)15(26)21(30-5)31-9-4-7-11-10-6(19(27)33-18(11)16(9)29-2)3-8(22)13(24)17(10)32-20(7)28/h3-5,12,14-15,21-26H,1-2H3/t5-,12-,14+,15+,21-/m0/s1 462.08 16720461 BXGC0038685 6-Hydroxy-1,7-Diphenyl-4-En-3-Heptanone C19H20O2 TYZZLIGGENRWEF-BUHFOSPRSA-N O=C(/C=C/C(Cc1ccccc1)O)CCc1ccccc1 InChI=1S/C19H20O2/c20-18(12-11-16-7-3-1-4-8-16)13-14-19(21)15-17-9-5-2-6-10-17/h1-10,13-14,19,21H,11-12,15H2/b14-13+ (E)-6-hydroxy-1,7-diphenylhept-4-en-3-one 280.15 24755150 CHEMBL240908 BXGC0038686 phenylglucoside C12H16O6 NEZJDVYDSZTRFS-RMPHRYRLSA-N OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol 256.09 65080 36025 CHEMBL4105357 BXGC0038687 9,12-Octadecadienal C18H32O HXLZULGRVFOIDK-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCCC=O InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6+,10-9+ (9E,12E)-octadeca-9,12-dienal 264.25 5283383 BXGC0038688 corynanthine C21H26N2O3 DDRUVFKWNXGBTK-LWMIWQKXSA-N CC(=O)O[C@@H]1C(O)CC[C@@H]2C1CC1N(C2)CCc2c1[nH]c1c2cccc1 InChI=1S/C21H26N2O3/c1-12(24)26-21-16-10-18-20-15(14-4-2-3-5-17(14)22-20)8-9-23(18)11-13(16)6-7-19(21)25/h2-5,13,16,18-19,21-22,25H,6-11H2,1H3/t13-,16?,18?,19?,21-/m0/s1 [(15R,19S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl] acetate 354.19 5316100 BXGC0038689 n.a C56H42O12 YQQUILZPDYJDQJ-ZTUBUNLMSA-N Oc1ccc(cc1)[C@@H]1[C@H]([C@H]2[C@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@@H]3c4c2cc(O)cc4O[C@@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-2 906.27 BXGC0038690 Anemarrhenasaponin-Ia C40H68O14 IHMGCJXHLUVQOY-BUVQCCETSA-N OC[C@H]1O[C@@H](O[C@H]2CCC3([C@@H](C2)CCC2C3CCC3(C2C(O)C2C3C(C)C(O2)(OC)CCC(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C40H68O14/c1-18(2)9-14-40(49-6)19(3)26-34(54-40)30(45)27-22-8-7-20-15-21(10-12-38(20,4)23(22)11-13-39(26,27)5)50-37-35(32(47)29(44)25(17-42)52-37)53-36-33(48)31(46)28(43)24(16-41)51-36/h18-37,41-48H,7-17H2,1-6H3/t19?,20-,21+,22?,23?,24-,25-,26?,2 772.46 24883703 BXGC0038691 2,7-Dihydroxy-8-methoxy-3,6-diundecyldibenzofuran-1,4-dione C35H52O6 GMGRAGPXURLASU-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)oc1c2cc(c(c1CCCCCCCCCCC)O)OC InChI=1S/C35H52O6/c1-4-6-8-10-12-14-16-18-20-22-25-31(37)33(39)29-27-24-28(40-3)30(36)26(34(27)41-35(29)32(25)38)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3 2,7-dihydroxy-8-methoxy-3,6-di(undecyl)dibenzofuran-1,4-dione 568.38 11353603 CHEMBL473660 BXGC0038692 n.a C15H20O2 VTVXUNQJWFOXFX-NSHDSACASA-N O=Cc1cocc1C[C@@H](C1=CCC(C1)(C)C)C InChI=1S/C15H20O2/c1-11(12-4-5-15(2,3)7-12)6-13-9-17-10-14(13)8-16/h4,8-11H,5-7H2,1-3H3/t11-/m0/s1 232.15 BXGC0038693 beta-Humulene C14H22 NFHLNYDFUOUFPZ-UIJSIPAGSA-N C=C1C/C=C/C(C)(C)C/C=C(/CC1)\C InChI=1S/C14H22/c1-12-6-5-10-14(3,4)11-9-13(2)8-7-12/h5,9-10H,1,6-8,11H2,2-4H3/b10-5+,13-9+ (1E,5E)-1,4,4-trimethyl-8-methylidenecyclodeca-1,5-diene 190.17 25229928 BXGC0038694 schisanhenol C23H30O6 FYSHYFPJBONYCQ-UHFFFAOYSA-N COc1cc2CC(C)C(C)Cc3c(c2c(c1OC)O)c(OC)c(c(c3)OC)OC InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3 402.2 433451 CHEMBL520939 BXGC0038695 (2S)-2,3-Dihydro-2beta-(4-hydroxy-3,5-dimethoxyphenyl)-3alpha-(hydroxymethyl)-9H-pyrano[2,3-f]-1,4-benzodioxin-9-one C20H18O8 FCWOSPBWIBSFOO-YJBOKZPZSA-N OC[C@@H]1Oc2ccc3c(c2O[C@H]1c1cc(OC)c(c(c1)OC)O)oc(=O)cc3 InChI=1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)26-12-5-3-10-4-6-16(22)27-19(10)20(12)28-18/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m0/s1 (2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 386.1 10091522 BXGC0038696 n.a C20H20O6 YWKOVUJKFWQQRF-UHFFFAOYSA-N COc1cc2CC(=C(C(=O)c2c(c1)OC)OC)c1ccc(c(c1)OC)O InChI=1S/C20H20O6/c1-23-13-7-12-8-14(11-5-6-15(21)16(9-11)24-2)20(26-4)19(22)18(12)17(10-13)25-3/h5-7,9-10,21H,8H2,1-4H3 356.13 BXGC0038697 Fissistigamide B C19H18N2O5 KCZVKLBFSDETCO-GFCCVEGCSA-N COc1cc2=C[C@H]3N(CCC4=C3C(=c2c(c1)O)C1=C(C4)OCO1)C(=N)O InChI=1S/C19H18N2O5/c1-24-11-4-10-5-12-15-9(2-3-21(12)19(20)23)6-14-18(26-8-25-14)17(15)16(10)13(22)7-11/h4-5,7,12,22H,2-3,6,8H2,1H3,(H2,20,23)/t12-/m1/s1 354.12 102195030 BXGC0038698 n.a C25H22O10 CYGIJEJDYJOUAN-LODLAWEFSA-N COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@]3([C@@H]2C(=C[C@@H]1C3=O)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O)O InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13+,18-,20+,22-,23-,25-/m0/s1 482.12 BXGC0038699 n.a C15H22O4 FBRQQMLZTXBPSB-RHTUOURWSA-N O=CC(=C)[C@@H]1[C@@H](O)C[C@@]2([C@H]([C@H]1O)C(=C)CC[C@H]2O)C InChI=1S/C15H22O4/c1-8-4-5-11(18)15(3)6-10(17)12(9(2)7-16)14(19)13(8)15/h7,10-14,17-19H,1-2,4-6H2,3H3/t10-,11+,12+,13-,14-,15-/m0/s1 266.15 BXGC0038700 Vincamine C21H26N2O3 RXPRRQLKFXBCSJ-GIVPXCGWSA-N COC(=O)[C@@]1(O)C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3 InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 354.19 15376 CHEMBL1165342 BXGC0038701 Glaucarubolone C20H26O8 FJHVIRYYVWNHSM-RDOVZJMRSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H]([C@H]1O)[C@@H](C)[C@H]([C@]3(OC4)O)O)C)O)C InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20-/m1/s1 394.16 10475713 CHEMBL523681 BXGC0038702 Americanoicacidmethylester C17H16O7 SMXSVGZXCWSPEI-HOTGVXAUSA-N OC[C@@H]1Oc2cc(ccc2O[C@H]1c1ccc(c(c1)O)O)C(=O)OC InChI=1S/C17H16O7/c1-22-17(21)10-3-5-13-14(7-10)23-15(8-18)16(24-13)9-2-4-11(19)12(20)6-9/h2-7,15-16,18-20H,8H2,1H3/t15-,16-/m0/s1 methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylate 332.09 11198348 BXGC0038703 Hexyl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside C18H34O11 XNWGHCFQUWCLDV-GSPJEIBNSA-N CCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C18H34O11/c1-2-3-4-5-6-26-18-16(14(24)12(22)10(8-20)28-18)29-17-15(25)13(23)11(21)9(7-19)27-17/h9-25H,2-8H2,1H3/t9-,10-,11-,12-,13+,14+,15-,16-,17+,18-/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-hexoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 426.21 14655096 BXGC0038704 n.a C18H25NO5 HKODIGSRFALUTA-CAYLTFSXSA-N C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14+,15+,18+/m0/s1 335.17 BXGC0038705 (-)-Catechingallate C22H18O10 LSHVYAFMTMFKBA-CTNGQTDRSA-N Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1 [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 442.09 6419835 50135169 CHEMBL129451 BXGC0038706 2,4,6-Trimethyl-1,3,6-heptatriene C10H16 ZHGQAJFRWAXWEK-UXBLZVDNSA-N CC(=C)C/C(=C/C(=C)C)/C InChI=1S/C10H16/c1-8(2)6-10(5)7-9(3)4/h6H,1,3,7H2,2,4-5H3/b10-6+ (3E)-2,4,6-trimethylhepta-1,3,6-triene 136.13 5368777 BXGC0038707 (2R)-Eriodictyol-7-O-beta-D-glucopyranoside C21H22O11 RAFHNDRXYHOLSH-RSXXEETQSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m1/s1 (2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 92966431 BXGC0038708 (+)-Kallolide B C20H24O3 OZJOSKPBVCKFPC-ZMYBRWDISA-N CC(=C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@H](c2oc(C1)c(C)c2)C(=C)C InChI=1S/C20H24O3/c1-11(2)14-6-7-15-10-18(23-20(15)21)19(12(3)4)17-8-13(5)16(9-14)22-17/h8,10,14,18-19H,1,3,6-7,9H2,2,4-5H3/t14-,18-,19+/m1/s1 312.17 15760798 BXGC0038709 (E)-resveratrol 3-(6''-galloyl)-O-beta-D-glucopyranoside C27H26O12 YGKDMUYXJBMRBO-XMPPFBFMSA-N Oc1cc(cc(c1)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H26O12/c28-16-5-3-13(4-6-16)1-2-14-7-17(29)11-18(8-14)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 542.14 11330189 CHEMBL480304 BXGC0038710 Guttiferone A C38H50O6 QKKRBNPMUBNTPA-GHCWVHGPSA-N CC(=CC[C@]12C[C@H](CC=C(C)C)[C@@]([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)CCC=C(C)C)C InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-40,42H,10,14,18-20,22H2,1-9H3/t28-,36+,37-,38+/m0/s1 602.36 CHEMBL452483 BXGC0038711 n.a C4H2Br4O QDMHHSIUMQQFCZ-UPHRSURJSA-N Br/C=C(/C(=O)C(Br)Br)\Br InChI=1S/C4H2Br4O/c5-1-2(6)3(9)4(7)8/h1,4H/b2-1- (Z)-1,1,3,4-tetrabromobut-3-en-2-one 381.68 23426728 BXGC0038712 18-O-alpha-L-arabinopyranosymanoyl oxide C25H42O6 WODKDJPHUGKWRL-HQWQLLSXSA-N C=C[C@@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H42O6/c1-6-23(3)12-8-18-24(4)11-7-10-22(2,17(24)9-13-25(18,5)31-23)15-30-21-20(28)19(27)16(26)14-29-21/h6,16-21,26-28H,1,7-15H2,2-5H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25+/m0/s1 (2R,3R,4S,5S)-2-[[(3R,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]oxane-3,4,5-triol 438.3 11362652 CHEMBL518936 BXGC0038713 Hordenine sulfate C10H15NO.H2O4S OIIQUBZPQJNHQK-UHFFFAOYSA-N OS(=O)(=O)O.CN(CCc1ccc(cc1)O)C InChI=1S/C10H15NO.H2O4S/c1-11(2)8-7-9-3-5-10(12)6-4-9;1-5(2,3)4/h3-6,12H,7-8H2,1-2H3;(H2,1,2,3,4) hydrogen sulfate;2-(4-hydroxyphenyl)ethyl-dimethylazanium 165.12 77147 CHEMBL2165405 BXGC0038714 7-xylosyl-10-deacetyltaxol C50H57NO17 ORKLEZFXASNLFJ-DYLQFHMVSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C50H57NO17/c1-25-31(65-45(61)38(56)35(27-15-9-6-10-16-27)51-43(59)28-17-11-7-12-18-28)22-50(62)42(67-44(60)29-19-13-8-14-20-29)40-48(5,41(58)37(55)34(25)47(50,3)4)32(21-33-49(40,24-64-33)68-26(2)52)66-46-39(57)36(54)30(53)23-63-46/h6-20,30-33,35- 943.36 9811678 CHEMBL3398367 BXGC0038715 n.a C36H46O20 XTVZUTQNEGMNOW-NEEILKPESA-N O=C(O[C@@H]1[C@@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C36H46O20/c1-15-26(44)28(46)30(48)35(52-15)56-32-31(55-25(43)8-5-17-3-6-19(38)21(40)11-17)24(14-51-34-29(47)27(45)23(42)13-50-34)54-36(33(32)53-16(2)37)49-10-9-18-4-7-20(39)22(41)12-18/h3-8,11-12,15,23-24,26-36,38-42,44-48H,9-10,13-14H2,1-2H3/b8- 798.26 BXGC0038716 celastrol C28H36O4 FXLVCCDIUNLGKU-BRUCSKOJSA-N O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C=C1O InChI=1S/C28H36O4/c1-24-8-9-25(2,23(31)32)16-22(24)28(5)13-11-26(3)18-15-20(30)19(29)14-17(18)6-7-21(26)27(28,4)12-10-24/h6-7,14-15,22,29H,8-13,16H2,1-5H3,(H,31,32)/t22-,24-,25-,26+,27-,28+/m1/s1 (2R,4aS,6aS,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid 436.26 5701992 BXGC0038717 Loniphenyruviridoside B C25H28O12 JANONPLUBJJWRY-LDRWPHMTSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H](OC2=O)/C(=C(\C(=O)O)/O)/c1ccccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H28O12/c1-2-12-13-8-15(17(19(28)22(31)32)11-6-4-3-5-7-11)35-23(33)14(13)10-34-24(12)37-25-21(30)20(29)18(27)16(9-26)36-25/h2-7,10,12-13,15-16,18,20-21,24-30H,1,8-9H2,(H,31,32)/b19-17+/t12-,13+,15-,16-,18-,20+,21-,24+,25+/m1/s1 (E)-3-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-2-hydroxy-3-phenylprop-2-enoic acid 520.16 56598467 CHEMBL1928039 BXGC0038718 4-Undecyne C11H20 RUEKFLJTCZKAMH-UHFFFAOYSA-N CCCCCCC#CCCC InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-7,9,11H2,1-2H3 undec-4-yne 152.16 143690 BXGC0038719 1,6-Dimethyl-1,2-Dihydronaphtho[1,2-G][1]Benzofuran-10,11-Dione C18H14O3 HARGZZNYNSYSGJ-UHFFFAOYSA-N CC1COC2=C1C(=O)C(=O)c1c2ccc2c1cccc2C InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione 278.09 5316743 50391428 CHEMBL1358724 BXGC0038720 n.a C34H40O18 HPAGXLBCLUUXRW-KNLFCFOGSA-N COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(c(c3)OC)O)O)CO)[C@@H]([C@H]([C@@H]2OC(=O)C)O)O)ccc1O InChI=1S/C34H40O18/c1-17(37)48-31-25(15-47-26(40)10-6-18-4-8-20(38)22(12-18)45-2)49-33(30(44)29(31)43)52-34(16-36)32(28(42)24(14-35)51-34)50-27(41)11-7-19-5-9-21(39)23(13-19)46-3/h4-13,24-25,28-33,35-36,38-39,42-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25+,28- 736.22 BXGC0038721 Isoterchebin C41H30O27 QFJVFTCFAZSXCY-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)OC1C(OC(=O)c2cc(O)c(c(c2)O)O)C(OC2C1OC(=O)c1cc(O)c(c3c1C1C(=CC(=O)C(O3)(C1(O)O)O)C(=O)OC2)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32 954.1 5089887 BXGC0038722 n.a C32H48O9 JLPDBLFIVFSOCC-RQGXVDJZSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2C3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22?,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 [(3S,5R,8R,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 576.33 BXGC0038723 6,6-Dimethyl-2-vinylidenebicyclo[3.1.1]heptane C11H16 XSKNBZYMPUIQRV-UHFFFAOYSA-N C=C=C1CCC2CC1C2(C)C InChI=1S/C11H16/c1-4-8-5-6-9-7-10(8)11(9,2)3/h9-10H,1,5-7H2,2-3H3 4-ethenylidene-6,6-dimethylbicyclo[3.1.1]heptane 148.13 569167 BXGC0038724 Benzyl Ferulate C17H16O4 DZAPHTCUSDTZAT-CSKARUKUSA-N COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O InChI=1S/C17H16O4/c1-20-16-11-13(7-9-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+ benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 284.1 7766335 50131683 CHEMBL457076 BXGC0038725 n.a C10H16O3 CCPNLZBISLASNP-ZJUUUORDSA-N CC(C1=C[C@@H](O)[C@@](CC1=O)(C)O)C InChI=1S/C10H16O3/c1-6(2)7-4-9(12)10(3,13)5-8(7)11/h4,6,9,12-13H,5H2,1-3H3/t9-,10+/m1/s1 184.11 BXGC0038726 Verimol H C20H24O4 TWEGIGPRPZZEHS-GOFCXKROSA-N COc1ccc(cc1)[C@@H]1O[C@H](C)[C@H](O[C@H]1C)c1ccc(cc1)OC InChI=1S/C20H24O4/c1-13-19(15-5-9-17(21-3)10-6-15)24-14(2)20(23-13)16-7-11-18(22-4)12-8-16/h5-14,19-20H,1-4H3/t13-,14+,19+,20- (2R,3R,5S,6S)-2,5-bis(4-methoxyphenyl)-3,6-dimethyl-1,4-dioxane 328.17 10782514 BXGC0038727 dipteryxic acid C20H28O5 YWQJKAJFLCNHPB-LXTJJRHQSA-N O=C1C=C2[C@@](O1)(O)C[C@H]1[C@H]([C@H]2C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O InChI=1S/C20H28O5/c1-11-12-5-6-15-18(2,7-4-8-19(15,3)17(22)23)14(12)10-20(24)13(11)9-16(21)25-20/h9,11-12,14-15,24H,4-8,10H2,1-3H3,(H,22,23)/t11-,12+,14+,15-,18-,19-,20-/m1/s1 (4R,4aR,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylic acid 348.19 10893432 CHEMBL468658 BXGC0038728 9-Heneicosene C21H42 NVBODECJSYHQIE-HTXNQAPBSA-N CCCCCCCCCCC/C=C/CCCCCCCC InChI=1S/C21H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-21H2,1-2H3/b19-17+ (E)-henicos-9-ene 294.33 6115850 BXGC0038729 n.a C31H50O4 QRNHQHNHLDEWOS-BZFPBGGSSA-N CC(=O)OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)O)C(=O)C InChI=1S/C31H50O4/c1-19(32)21-10-15-31(18-35-20(2)33)17-16-29(6)22(26(21)31)8-9-24-28(5)13-12-25(34)27(3,4)23(28)11-14-30(24,29)7/h21-26,34H,8-18H2,1-7H3/t21-,22+,23-,24+,25+,26+,28-,29+,30+,31+/m0/s1 486.37 76317492 CHEMBL3109396 BXGC0038730 senecionine C18H25NO5 HKODIGSRFALUTA-PKCCZVHDSA-N C/C=C/1\C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m0/s1 335.17 6432460 BXGC0038731 3beta-[[6-Deoxy-3-O-methyl-beta-D-galactopyranosyl]oxy]-14-hydroxy-5beta,14beta-carda-16,20(22)-dienolide C30H44O8 UZGHYQNGGUZHSY-SEEATXIZSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h9,13,16,18-19,21-22,24-27,32-34H,5-8,10-12,14-15H2,1-4H3/t16-,18-,19+,21+,22-,24+,25-,26+,27+,28+,29-,30+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 532.3 101632319 BXGC0038732 S-4'-Hydroxy-4-Methoxydalbergione C16H14O4 DLCVFIMWFKVRTM-LBPRGKRZSA-N COC1=CC(=O)C(=CC1=O)[C@H](c1ccc(cc1)O)C=C InChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3/t12-/m0/s1 2-[(1S)-1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione 270.09 44257558 CHEMBL255296 BXGC0038733 8-Linoleolyl-benzoylhypaconine C49H73NO10 ALAYVBXDHKKDFW-VHLWOPCRSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@]12[C@@H](O)[C@H](OC)C3(C(C1C(C3)[C@@]13C4[C@@H]2[C@H](OC)C1[C@@](CN4C)(COC)CC[C@@H]3OC)OC(=O)c1ccccc1)O InChI=1S/C49H73NO10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(51)60-49-37-34(30-47(54,44(58-6)42(49)52)43(37)59-45(53)33-25-22-21-23-26-33)48-35(56-4)28-29-46(32-55-3)31-50(2)41(48)38(49)39(57-5)40(46)48/h11-12,14-15,21-23,25-26,34-35,37-44,52,54 835.52 6426875 BXGC0038734 5alpha-stigmasta-22-en-3-one C29H48O RTLUSWHIKFIQFU-KWMXJCMHSA-N CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-22,24-27H,7,10-18H2,1-6H3/t20-,21-,22+,24+,25-,26+,27+,28+,29-/m1/s1 (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 412.37 91617412 BXGC0038735 Pseurata B C20H30O5 BRNLPJIEDLXFLS-GAAXTHKFSA-N O[C@H]1C[C@H]2[C@]3(C)CC[C@H](C([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C)O InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)6-5-13(22)18(2,3)11(19)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13+,14+,15+,17+,19+,20-/m0/s1 350.21 45272476 CHEMBL557031 BXGC0038736 AIZMBERBKBKQKL-UHFFFAOYSA-N C15H18 AIZMBERBKBKQKL-UHFFFAOYSA-N CC(c1ccc2c(c1)c(C)ccc2C)C InChI=1S/C15H18/c1-10(2)13-7-8-14-11(3)5-6-12(4)15(14)9-13/h5-10H,1-4H3 1,4-dimethyl-6-propan-2-ylnaphthalene 198.14 603340 BXGC0038737 Olivieroside C C22H30O14 UGOIKQCSAJUIQN-QUSSSZBTSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=CCOC3=O)[C@H]2C=C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)7-32-20(8)36-22-17(29)18(14(26)12(6-24)34-22)35-21-16(28)15(27)13(25)11(5-23)33-21/h2-3,7-8,11-18,20-29H,1,4-6H2/t8-,11-,12-,13-,14-,15+,16-,17-,18+,20+,21+,22+/m1/s1 (3S,4R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-ethenyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one 518.16 10577817 BXGC0038738 n.a C48H78O18 CFEXSDCTQGAQMW-XGRPCWNUSA-N OC[C@H]1O[C@H](O[C@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-40-37(59)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(35(57)32(54)26(21-51)63-41)65-39-36(58)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2 942.52 BXGC0038739 2-Amino-3-chlorobenzoic acid C7H6ClNO2 LWUAMROXVQLJKA-UHFFFAOYSA-N OC(=O)c1cccc(c1N)Cl InChI=1S/C7H6ClNO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,9H2,(H,10,11) 2-amino-3-chlorobenzoic acid 171.01 80807 BXGC0038740 6,8-Di-C-methylmyricetin 3,4'-dimethyl ether C19H18O8 NTCHNMYCUMBOPY-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2c(C)c(O)c(c(c2c(=O)c1OC)O)C InChI=1S/C19H18O8/c1-7-13(22)8(2)16-12(14(7)23)15(24)19(26-4)17(27-16)9-5-10(20)18(25-3)11(21)6-9/h5-6,20-23H,1-4H3 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-dimethylchromen-4-one 374.1 44259717 BXGC0038741 NERVILIFORDIN A C27H30O15 WBTDUTNLGFJNTJ-KZDOJYNVSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C27H30O15/c1-37-12-6-13(30)17-15(7-12)39-23(10-2-4-11(29)5-3-10)25(19(17)33)42-27-22(36)20(34)24(16(8-28)40-27)41-26-21(35)18(32)14(31)9-38-26/h2-7,14,16,18,20-22,24,26-32,34-36H,8-9H2,1H3/t14-,16-,18+,20-,21-,22-,24-,26+,27+/m1/s1 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 594.16 44179422 CHEMBL553950 BXGC0038742 Isorhamnetin-3-mono-beta-D-glucoside C22H22O12 CQLRUIIRRZYHHS-ZPDSWMBYSA-N OC[C@@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22?/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 10390317 BXGC0038743 Avermectin B1b C47H70O14 ZFUKERYTFURFGA-PVVXTEPVSA-N CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C(C)C)C InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49, 858.48 6858005 CHEMBL2079552 BXGC0038744 calystegine B(2) C7H13NO4 FXFBVZOJVHCEDO-BNWJMWRWSA-N O[C@@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4-,5-,6+,7-/m1/s1 (1R,2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol 175.08 10559162 50002909 CHEMBL3233945 BXGC0038745 zederone C15H18O3 CVIVANCKIBYAOP-WEVVVXLNSA-N C/C/1=C\CCC2(C)OC2C(=O)c2c(C1)occ2C InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5+ 246.13 11492496 BXGC0038746 n.a C10H10O3 ZRKDKQNGWJTUNM-SNVBAGLBSA-N Cc1ccc2c(c1)O[C@@](C2=O)(C)O InChI=1S/C10H10O3/c1-6-3-4-7-8(5-6)13-10(2,12)9(7)11/h3-5,12H,1-2H3/t10-/m1/s1 178.06 133618264 BXGC0038747 Ussuriedine C27H37NO3 GJGOGOYXQXVPNO-UDZZPRQHSA-N O[C@H]1CC[C@]2(C(C1)[C@H](O)C[C@@H]1C2Cc2c1ccc1c2C2(O)C[C@@H]3CN2C([C@@H]1C)CC3)C InChI=1S/C27H37NO3/c1-14-17-4-5-18-19-11-24(30)22-9-16(29)7-8-26(22,2)21(19)10-20(18)25(17)27(31)12-15-3-6-23(14)28(27)13-15/h4-5,14-16,19,21-24,29-31H,3,6-13H2,1-2H3/t14-,15-,16+,19+,21?,22?,23?,24-,26-,27?/m1/s1 423.28 54608622 BXGC0038748 Cimiside A C35H56O10 JKPGINPCCVKTKQ-VJXPIYMOSA-N O[C@H]1[C@@H](O)CO[C@@H]([C@@H]1O)O[C@H]1CCC23C(C1(C)C)CCC1C3(C2)CC(O)[C@]2([C@@]1(C)[C@@H](O)[C@@]13C2[C@H](C)CC(O1)[C@@H](O3)C(O)(C)C)C InChI=1S/C35H56O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h16-28,36-41H,8-15H2,1-7H3/t16-,17+,18?,19?,20?,21?,22+,23+,24-,25?,26-,27-,28-,31-,3 636.39 11856499 BXGC0038749 taondiol C27H40O3 LRMHPGVONLYGQD-JQGWRLNDSA-N Oc1cc2C[C@@H]3[C@](Oc2c(c1)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20+,21-,22-,25-,26+,27-/m0/s1 412.3 10409460 CHEMBL491985 BXGC0038750 (6R,7R)-7-[(6-hydroxy-5,6-dioxohexanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid C14H16N2O8S XVIKCSXFXGSKIU-BXKDBHETSA-N OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(CCCC(=O)C(=O)O)O InChI=1S/C14H16N2O8S/c17-4-6-5-25-12-9(11(20)16(12)10(6)14(23)24)15-8(19)3-1-2-7(18)13(21)22/h9,12,17H,1-5H2,(H,15,19)(H,21,22)(H,23,24)/t9-,12-/m1/s1 (6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 372.06 6326769 BXGC0038751 n.a C63H106O35 QYITWZRZMMUYMO-MLNQWHAFSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2)[C@@H](O)C[C@@H]2[C@H]3CC[C@@]3([C@@H]2C[C@@H]2[C@H]3[C@@H](C)[C@@](O2)(O)CC[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]( InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16- 1422.65 BXGC0038752 usnic acid C18H16O7 WEYVVCKOOFYHRW-UHFFFAOYSA-N CC(=O)C1=C(O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3 2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one 344.09 24211 209638 CHEMBL242022 BXGC0038753 Triptohypol F C31H52O2 VKGXBRHZFJRMOC-BCZIGNCTSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C InChI=1S/C31H52O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-25,32H,10-17,19H2,1-9H3/t21-,22+,23-,24-,25+,28+,29-,30+,31+/m0/s1 (3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 456.4 91895434 BXGC0038754 Isobisabolene C15H24 XMGWPQCLCZIWPP-UHFFFAOYSA-N C=C(C1CCC(=C)CC1)CCC=C(C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,15H,3-5,7-11H2,1-2H3 1-(6-methylhepta-1,5-dien-2-yl)-4-methylidenecyclohexane 204.19 21724304 BXGC0038755 Stigmasterol C29H48O HCXVJBMSMIARIN-KEJCWXRGSA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5281330 BXGC0038756 3-Isopropylbenzaldehyde C10H12O FFQXEFNKZVGJDI-UHFFFAOYSA-N O=Cc1cccc(c1)C(C)C InChI=1S/C10H12O/c1-8(2)10-5-3-4-9(6-10)7-11/h3-8H,1-2H3 3-propan-2-ylbenzaldehyde 148.09 520680 BXGC0038757 3beta-(3-Methylbutanoyloxy)cycloartane-24-ene-1alpha,2alpha-diol C35H58O4 YWDGWURPVXINEI-DYQOHTMLSA-N CC(CC(=O)O[C@H]1[C@H](O)[C@H](O)[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C InChI=1S/C35H58O4/c1-21(2)11-10-12-23(5)24-15-16-33(9)26-14-13-25-31(6,7)30(39-27(36)19-22(3)4)28(37)29(38)35(25)20-34(26,35)18-17-32(24,33)8/h11,22-26,28-30,37-38H,10,12-20H2,1-9H3/t23-,24-,25+,26+,28-,29+,30+,32-,33+,34+,35-/m1/s1 542.43 24770662 CHEMBL255650 BXGC0038758 Isogeraniol C10H18O DTHIOPUFUOMHAY-UXBLZVDNSA-N OCC/C(=C/CC=C(C)C)/C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,11H,4,7-8H2,1-3H3/b10-6+ (3E)-3,7-dimethylocta-3,6-dien-1-ol 154.14 6536347 BXGC0038759 (11alpha)-13-Methylchelidonine C21H21NO5 IQUGPRHKZNCHGC-NRSPTQNISA-N CN1Cc2c3OCOc3ccc2[C@@]2([C@H]1c1cc3OCOc3cc1C[C@H]2O)C InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20-,21+/m1/s1 367.14 102428394 BXGC0038760 3-(4-hydroxyphenyl)propanol C9H12O2 NJCVPQRHRKYSAZ-UHFFFAOYSA-N OCCCc1ccc(cc1)O InChI=1S/C9H12O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,10-11H,1-2,7H2 4-(3-hydroxypropyl)phenol 152.08 82452 BXGC0038761 15-Hydroxy-16-methoxy-2,5-etheno-17,13-metheno-1,9-dioxacycloheptadeca-2,4,14,16-tetraene-10-one C19H20O5 JUDVCCHACKPVDB-UHFFFAOYSA-N COc1c2cc(cc1O)CCC(=O)OCCCc1ccc(O2)cc1 InChI=1S/C19H20O5/c1-22-19-16(20)11-14-6-9-18(21)23-10-2-3-13-4-7-15(8-5-13)24-17(19)12-14/h4-5,7-8,11-12,20H,2-3,6,9-10H2,1H3 328.13 57331851 CHEMBL2012177 BXGC0038762 2,6-dimethyl-5,7-octadien-2-ol C10H18O IJFKZRMIRAVXRK-VQHVLOKHSA-N C=C/C(=C/CCC(O)(C)C)/C InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,7,11H,1,6,8H2,2-4H3/b9-7+ (5E)-2,6-dimethylocta-5,7-dien-2-ol 154.14 5368785 BXGC0038763 n.a C29H46O3 ZUWLYPRDWJKQDM-NSBRSJJNSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@]([C@]2(CC1)C)(C)CC[C@H]1[C@@]3(C)CC[C@H](C1)O)(C)C InChI=1S/C29H46O3/c1-25(2)13-15-29(24(31)32-6)16-14-27(4)21(22(29)18-25)7-8-23-26(3)11-10-20(30)17-19(26)9-12-28(23,27)5/h7,19-20,22-23,30H,8-18H2,1-6H3/t19-,20-,22+,23-,26-,27+,28+,29+/m1/s1 442.34 BXGC0038764 4-Acetyl-1,4-dimethyl-1-cyclohexene C10H16O BIUSXTISNNLMOR-UHFFFAOYSA-N CC1=CCC(CC1)(C)C(=O)C InChI=1S/C10H16O/c1-8-4-6-10(3,7-5-8)9(2)11/h4H,5-7H2,1-3H3 1-(1,4-dimethylcyclohex-3-en-1-yl)ethanone 152.12 65289 BXGC0038765 5,7-Dihydroxy-3-methoxy-6,8-dimethylflavone C18H16O5 SXUJLKUJWRKOLJ-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2C)O)C)c1ccccc1 InChI=1S/C18H16O5/c1-9-13(19)10(2)16-12(14(9)20)15(21)18(22-3)17(23-16)11-7-5-4-6-8-11/h4-8,19-20H,1-3H3 5,7-dihydroxy-3-methoxy-6,8-dimethyl-2-phenylchromen-4-one 312.1 44258731 BXGC0038766 Glucose C6H12O6 WQZGKKKJIJFFOK-GASJEMHNSA-N OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 5793 34103 CHEMBL1222250 BXGC0038767 1-Triacontene C30H60 WMZHDICSCDKPFS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C30H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-30H2,2H3 triacont-1-ene 420.47 87639 BXGC0038768 2,6-Ditert-Butylphenol C14H22O DKCPKDPYUFEZCP-UHFFFAOYSA-N CC(c1cccc(c1O)C(C)(C)C)(C)C InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3 2,6-ditert-butylphenol 206.17 31405 50240431 CHEMBL281071 BXGC0038769 Isovitexin C21H20O10 MYXNWGACZJSMBT-VJXVFPJBSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 432.11 162350 CHEMBL465360 BXGC0038770 falcarindiol C17H24O2 QWCNQXNAFCBLLV-UHFFFAOYSA-N CCCCCCCC=CC(C#CC#CC(C=C)O)O InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3 heptadeca-1,9-dien-4,6-diyne-3,8-diol 260.18 3321 BXGC0038771 n.a C21H22O6 GUQGMEWOCKDLDE-AHKGRUIUSA-N COc1cc2OC(C)(C)[C@@H](Cc2c(c1C(=O)/C=C/c1ccc(cc1)O)O)O InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+/t18-/m1/s1 370.14 BXGC0038772 (?)-N-Demethilcrychine C18H15NO4 QFWIRSVIYQGEPI-KBPBESRZSA-N C1Oc2c(O1)cc1c(c2)[C@H]2N[C@@H](C1)c1c(C2)cc2c(c1)OCO2 InChI=1S/C18H15NO4/c1-9-3-15-17(22-7-20-15)5-11(9)14-2-10-4-16-18(23-8-21-16)6-12(10)13(1)19-14/h3-6,13-14,19H,1-2,7-8H2/t13-,14-/m0/s1 309.1 11012304 BXGC0038773 isosilybin C25H22O10 FDQAOULAVFHKBX-LRNALIEASA-N OCC1Oc2cc(ccc2OC1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25?/m0/s1 (3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 45039613 BXGC0038774 dolichosterone C28H46O5 CYPKCRFYMBXYBU-NJSRRFNUSA-N O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H](C(=C)C(C)C)O InChI=1S/C28H46O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14,16-21,23-26,30-33H,3,7-13H2,1-2,4-6H3/t16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 462.33 10983436 BXGC0038775 4-O-beta-D-(6'-sinapoyl)glucopyranoside C25H28O13 SSFMJKGLSYRLSQ-KLZOENCOSA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O InChI=1S/C25H28O13/c1-33-15-10-13(24(31)32)5-6-14(15)37-25-23(30)22(29)21(28)18(38-25)11-36-19(26)7-4-12-8-16(34-2)20(27)17(9-12)35-3/h4-10,18,21-23,25,27-30H,11H2,1-3H3,(H,31,32)/b7-4+/t18-,21-,22+,23-,25-/m1/s1 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxybenzoic acid 536.15 11577408 CHEMBL479508 BXGC0038776 5,6,2',3',5',6'-hexamethoxyflavone C21H22O8 NCXFRNCNVLBXSM-UHFFFAOYSA-N COc1c(OC)cc(c(c1c1cc(=O)c2c(o1)ccc(c2OC)OC)OC)OC InChI=1S/C21H22O8/c1-23-13-8-7-12-17(19(13)26-4)11(22)9-14(29-12)18-20(27-5)15(24-2)10-16(25-3)21(18)28-6/h7-10H,1-6H3 5,6-dimethoxy-2-(2,3,5,6-tetramethoxyphenyl)chromen-4-one 402.13 21580515 BXGC0038777 n.a C16H25NO5 WEFXZOOWEFIMCT-BVEJOUGXSA-N CN(CCc1ccc(cc1)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C InChI=1S/C16H25NO5/c1-10-13(18)14(19)15(20)16(21-10)22-12-6-4-11(5-7-12)8-9-17(2)3/h4-7,10,13-16,18-20H,8-9H2,1-3H3/t10-,13-,14+,15+,16+/m0/s1 311.17 BXGC0038778 2,7-dimethylocta-2,6-dien-1-ol C10H18O JSMKSZJPQZMEHN-JXMROGBWSA-N OC/C(=C/CCC=C(C)C)/C InChI=1S/C10H18O/c1-9(2)6-4-5-7-10(3)8-11/h6-7,11H,4-5,8H2,1-3H3/b10-7+ (2E)-2,7-dimethylocta-2,6-dien-1-ol 154.14 5365825 BXGC0038779 Erythrodiol 3-palmitate C46H80O3 ZOXWEJMCUKRYDD-XCNRMXNJSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)CO)C)C InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3/t36-,37-,38+,39-,43-,44+,45+,46+/m0/s1 [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate 680.61 15922574 BXGC0038780 n.a C25H34O11 ZADDUYVTWHXGBV-SBOHWPTNSA-N OCCCc1ccc(c(c1)O)O[C@H](Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C25H34O11/c1-33-20-11-15(5-7-19(20)35-25-24(32)23(31)22(30)21(13-28)36-25)9-16(12-27)34-18-6-4-14(3-2-8-26)10-17(18)29/h4-7,10-11,16,21-32H,2-3,8-9,12-13H2,1H3/t16-,21-,22-,23+,24-,25-/m1/s1 510.21 BXGC0038781 2-methyl-2-butenal C5H8O ACWQBUSCFPJUPN-UHFFFAOYSA-N CC=C(C=O)C InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3 2-methylbut-2-enal 84.06 10336 BXGC0038782 n.a C29H36O15 FBSKJMQYURKNSU-UKQWSTALSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 624.21 BXGC0038783 n.a C15H26O3 HNXKXCUDHZKBFM-HZGRUGAPSA-N OC[C@@H]1[C@@H](O)[C@@H]2CC(C[C@@H]2[C@@]2([C@H]1C[C@H]2O)C)(C)C InChI=1S/C15H26O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8-13,16-18H,4-7H2,1-3H3/t8-,9+,10+,11+,12-,13+,15+/m1/s1 (1R,2aS,3R,4S,4aR,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-2,2a,3,4,4a,5,7,7a-octahydro-1H-cyclobuta[e]indene-1,4-diol 254.19 11436744 BXGC0038784 n.a C27H34O12 XKNZOUHAGXCOCD-MWICNAQESA-N OC[C@H]1O[C@@H](OC/C=C/c2cc(O)c3c(c2)[C@@H](CO)[C@@H](O3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O12/c1-34-18-9-14(10-19(35-2)26(18)36-3)24-16(11-28)15-7-13(8-17(30)25(15)39-24)5-4-6-37-27-23(33)22(32)21(31)20(12-29)38-27/h4-5,7-10,16,20-24,27-33H,6,11-12H2,1-3H3/b5-4+/t16-,20-,21-,22+,23-,24+,27-/m1/s1 550.21 BXGC0038785 Kaempferol-3-O-lysimachiatrioside C35H40O19 AMCDMWNGGJEBPI-QYSPSZETSA-N O=C[C@H]1[C@@H](C=O)[C@@H](O[C@H]([C@H]1Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O)C)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C35H40O19/c1-12-28(52-32-23(42)22-19(41)7-16(40)8-20(22)50-30(32)14-3-5-15(39)6-4-14)17(9-36)18(10-37)34(49-12)54-31-21(11-38)51-35(27(46)25(31)44)53-29-13(2)48-33(47)26(45)24(29)43/h3-10,12-13,17-18,21,24-29,31,33-35,38-41,43-47H,11H2,1-2H3/t12- (2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-6-methyloxane-3,4-dicarbaldehyde 764.22 6325461 BXGC0038786 n.a C10H17Cl2NO2 LAJOJYACHKZCLJ-QYNIQEEDSA-N C[C@@H](C(Cl)Cl)C[C@H]1N=C(C([C@H]1O)(C)C)O InChI=1S/C10H17Cl2NO2/c1-5(8(11)12)4-6-7(14)10(2,3)9(15)13-6/h5-8,14H,4H2,1-3H3,(H,13,15)/t5-,6-,7+/m1/s1 253.06 BXGC0038787 Bannamurpanisin C21H22O8 QLVJRZMVFHRFAV-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)c(OC)c(cc2OC)OC InChI=1S/C21H22O8/c1-23-14-10-17(26-4)20(28-6)21-18(14)12(22)9-13(29-21)11-7-15(24-2)19(27-5)16(8-11)25-3/h7-10H,1-6H3 5,7,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 402.13 633619 BXGC0038788 Tectoquinone C15H10O2 NJWGQARXZDRHCD-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3 2-methylanthracene-9,10-dione 222.07 6773 50005894 CHEMBL21745 BXGC0038789 n.a C23H31NO9 VKGRQHHTTJZYME-HKJNYGFVSA-N C/C=C/1\C(=O)O[C@H]2CC[N@@+]3([C@@]2([O-])C(=CC3)COC(=O)[C@]([C@@H]([C@H]1OC(=O)C)C)(C)OC(=O)C)C InChI=1S/C23H31NO9/c1-7-17-19(31-14(3)25)13(2)22(5,33-15(4)26)21(28)30-12-16-8-10-24(6)11-9-18(23(16,24)29)32-20(17)27/h7-8,13,18-19H,9-12H2,1-6H3/b17-7-/t13-,18+,19-,22-,23-,24-/m1/s1 465.2 BXGC0038790 1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid C30H46O5 BYWZDPHXZQSASO-DLRRJOOFSA-N OC[C@]1(C)[C@@H](O)CC(=O)[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-27(4)18(19(30)16-25)7-8-21-28(27,5)10-9-20-26(3,17-31)22(32)15-23(33)29(20,21)6/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22-,26-,27+,28+,29-,30-/m0/s1 (4aS,6aS,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 486.33 11134679 BXGC0038791 Fdm A C30H21NO9 BZONSJUONOFNNP-MHSJTTIKSA-N C/C=C/C=C/c1nc(O)c2c(c1)cc1c(c2O)[C@@]2(CC1)C(=O)c1c(C2=O)c(O)c2c(c1O)C(=O)C=C(C2=O)OC InChI=1S/C30H21NO9/c1-3-4-5-6-14-10-13-9-12-7-8-30(22(12)26(36)17(13)29(39)31-14)27(37)20-21(28(30)38)25(35)19-18(24(20)34)15(32)11-16(40-2)23(19)33/h3-6,9-11,34-36H,7-8H2,1-2H3,(H,31,39)/b4-3+,6-5+/t30-/m0/s1 (8S)-4',9,9'-trihydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,2'-cyclopenta[g]naphthalene]-1,1',3',5',8'-pentone 539.12 CHEMBL256952 BXGC0038792 n.a C21H30O11 DUYBDGOVGTYZNZ-NJUHCDHVSA-N C/C=C/C#CC#C[C@H](CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C21H30O11/c1-2-3-4-5-6-7-13(23)8-9-29-19-17(26)16(25)15(24)14(32-19)10-30-20-18(27)21(28,11-22)12-31-20/h2-3,13-20,22-28H,8-12H2,1H3/b3-2+/t13-,14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 458.18 BXGC0038793 durene C10H14 SQNZJJAZBFDUTD-UHFFFAOYSA-N Cc1cc(C)c(cc1C)C InChI=1S/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3 1,2,4,5-tetramethylbenzene 134.11 7269 CHEMBL1797134 BXGC0038794 n.a C27H32O5 BBCSZJPWLYVXAY-ZAHGZRRWSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1C)O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C27H32O5/c1-16(2)7-8-20(17(3)4)14-22-24(30)15-25(32-6)26(27(22)31)23(29)12-10-19-9-11-21(28)13-18(19)5/h7,9-13,15,20,28,30-31H,3,8,14H2,1-2,4-6H3/b12-10+/t20-/m1/s1 436.22 BXGC0038795 Lecanindole A C23H27NO2 WLBPCNCJVFINNT-SESVXGAZSA-N O=C1C=C[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C InChI=1S/C23H27NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,10-11,14,24,26H,9,12-13H2,1-4H3/t14-,21+,22+,23+/m0/s1 349.2 44605897 CHEMBL1087511 BXGC0038796 3(10)-Caren-4-ol, acetoacetic acid ester C14H20O3 DHNXISVLIUCUHP-UHFFFAOYSA-N CC(=O)CC(=O)OC1CC2C(CC1=C)C2(C)C InChI=1S/C14H20O3/c1-8-5-10-11(14(10,3)4)7-12(8)17-13(16)6-9(2)15/h10-12H,1,5-7H2,2-4H3 (7,7-dimethyl-4-methylidene-3-bicyclo[4.1.0]heptanyl) 3-oxobutanoate 236.14 538448 BXGC0038797 Cycleanine C38H42N2O6 YQGUGZPPHKJXNZ-LOYHVIPDSA-N COc1cc2CCN([C@H]3c2c(c1OC)Oc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1cc(C3)ccc1)c(OC)c(c2)OC)C InChI=1S/C38H42N2O6/c1-39-16-14-25-21-32(42-4)36(44-6)38-33(25)29(39)19-23-10-12-27(13-11-23)45-37-34-26(22-31(41-3)35(37)43-5)15-17-40(2)30(34)20-24-8-7-9-28(18-24)46-38/h7-13,18,21-22,29-30H,14-17,19-20H2,1-6H3/t29-,30-/m1/s1 622.3 53486320 BXGC0038798 n.a C14H10O4 SAXKEWRSGLPYPB-ZETCQYMHSA-N C[C@@H](c1cc2c(o1)C(=O)c1c(C2=O)cccc1)O InChI=1S/C14H10O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-7,15H,1H3/t7-/m0/s1 242.06 BXGC0038799 n.a C36H60O8 OZTXYFOXQFKYRP-YTMBUQEBSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C\CC=C(C)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11-/t21-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,3 620.43 BXGC0038800 fructofuranosyl- glucopyranoside C45H52O23 PDIAXHCFRUNKBX-RWMGKXFKSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)CO)cc(c1O)OC InChI=1S/C45H52O23/c1-57-25-13-22(14-26(58-2)36(25)51)7-10-33(48)63-20-32-39(54)40(55)41(56)44(64-32)68-45(21-47)43(66-35(50)12-9-24-17-29(61-5)38(53)30(18-24)62-6)42(31(19-46)67-45)65-34(49)11-8-23-15-27(59-3)37(52)28(16-23)60-4/h7-18,31-32,39-44,46-47,5 960.29 11968390 CHEMBL3581232 BXGC0038801 Paucinervin B C21H24O8 FCTJATYMYSSRPZ-UHFFFAOYSA-N COc1cc(CC=C(C)C)c(c(c1O)Oc1cc(O)cc(c1C(=O)OC)O)OC InChI=1S/C21H24O8/c1-11(2)6-7-12-8-16(26-3)18(24)20(19(12)27-4)29-15-10-13(22)9-14(23)17(15)21(25)28-5/h6,8-10,22-24H,7H2,1-5H3 methyl 2,4-dihydroxy-6-[2-hydroxy-3,6-dimethoxy-5-(3-methylbut-2-enyl)phenoxy]benzoate 404.15 46912848 CHEMBL1254021 BXGC0038802 n.a C55H75N7O17S IPSPUQFSLMOERD-ANWWLRMESA-N CC[C@@H]([C@@H]1N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@H](CC)C)N2[C@H](O)CC[C@@H](C2=O)N=C([C@@H](N=C([C@H]([C@H](OC1=O)C)N=C([C@H](N=C([C@@H](COS(=O)(=O)O)OC)O)CCc1ccc(cc1)O)O)O)CCc1ccc(cc1)O)O)C InChI=1S/C55H75N7O17S/c1-8-31(3)45-55(73)79-33(5)46(60-49(67)40(26-20-35-17-23-38(64)24-18-35)56-51(69)43(77-7)30-78-80(74,75)76)52(70)57-39(25-19-34-15-21-37(63)22-16-34)48(66)58-41-27-28-44(65)62(53(41)71)47(32(4)9-2)54(72)61(6)42(50(68)59-45)29-36-13-1 [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan- 1137.49 10701454 BXGC0038803 Catechin 7-O-gallate C22H18O10 WKIHBIBUCQPPBY-GHTZIAJQSA-N O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)cc(cc2O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C22H18O10/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2/t18-,21+/m0/s1 [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate 442.09 471393 CHEMBL4218102 BXGC0038804 Corynoloxine C21H19NO5 MARJZNJEWWKEKF-LJXQCRFFSA-N CN1C2OC3[C@@]([C@H]1c1cc4OCOc4cc1C3)(c1c2c2OCOc2cc1)C InChI=1S/C21H19NO5/c1-21-12-3-4-13-18(26-9-23-13)17(12)20-22(2)19(21)11-7-15-14(24-8-25-15)5-10(11)6-16(21)27-20/h3-5,7,16,19-20H,6,8-9H2,1-2H3/t16?,19-,20?,21+/m1/s1 365.13 9885447 BXGC0038805 Azuprostat C29H50O KZJWDPNRJALLNS-GDQWMHGZSA-N CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 (3S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 6432744 BXGC0038806 Cycloartenyl ferulate C41H62O4 QVZGAIWUSYVGBJ-HJSCNZPOSA-N COc1cc(/C=C/C(=O)O[C@H]2CCC3C(C2(C)C)CCC2[C@@]3(CC)CC[C@]3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O InChI=1S/C41H62O4/c1-10-41-25-24-39(7)30(28(4)13-11-12-27(2)3)22-23-40(39,8)35(41)19-16-31-32(41)17-20-36(38(31,5)6)45-37(43)21-15-29-14-18-33(42)34(26-29)44-9/h12,14-15,18,21,26,28,30-32,35-36,42H,10-11,13,16-17,19-20,22-25H2,1-9H3/b21-15+/t28?,30?,31?,3 [(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 618.46 5316239 BXGC0038807 curine C36H38N2O6 NGZXDRGWBULKFA-VSGBNLITSA-N COc1cc2CCN([C@H]3c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1 594.27 253793 41947 CHEMBL1169627 BXGC0038808 n.a C46H74O17 SDJPJWXUWSAUHA-ZGGNAFDGSA-N O=C[C@@]12CC[C@H](C([C@@H]1CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)CC[C@H]2[C@]1(O)C[C@@H](O[C@H]1O)C=C(C)C)C)(C)C)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C46H74O17/c1-21(2)16-23-17-46(56,41(55)60-23)25-10-13-43(6)24(25)8-9-29-44(43,7)14-11-28-42(4,5)30(12-15-45(28,29)20-47)61-38-35(54)36(27(49)19-57-38)62-40-37(32(51)26(48)18-58-40)63-39-34(53)33(52)31(50)22(3)59-39/h16,20,22-41,48-56H,8-15,17-19H 898.49 BXGC0038809 Cynanoside J C41H62O15 BRAQGYOYQRQKSH-DVDJMWJGSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20+ 794.41 11764253 BXGC0038810 n.a C25H34O12 BGHJPAAKWMIBKL-QVXDOARQSA-N OCCCc1ccc(c(c1)O)O[C@H]([C@@H](c1ccc(c(c1)OC)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)CO InChI=1S/C25H34O12/c1-34-18-10-14(5-6-15(18)29)24(37-25-23(33)22(32)21(31)19(11-27)36-25)20(12-28)35-17-7-4-13(3-2-8-26)9-16(17)30/h4-7,9-10,19-33H,2-3,8,11-12H2,1H3/t19-,20-,21-,22+,23-,24+,25+/m0/s1 526.21 BXGC0038811 Shizukaol G C40H44O14 VQIMOHFODDGHOJ-XEQPTWOZSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C(=C/COC(=O)[C@H](CC(=O)OC1)O)/C)[C@@H]1[C@H]2C1)C)/C InChI=1S/C40H44O14/c1-15-6-7-51-36(48)24(41)12-27(42)52-13-19-21-11-25-37(3,22-10-23(22)39(25,49)14-53-33(15)45)26-9-18-17-8-20(17)38(4)29(18)30(40(21,26)54-35(19)47)28(31(43)32(38)44)16(2)34(46)50-5/h6,17,20,22-26,30,32,41,44,49H,7-14H2,1-5H3/b15-6+,28-1 748.27 122233413 CHEMBL4097122 BXGC0038812 rel-2alpha,3beta,23-trihydroxy-12,17-dien-28-norursane C29H46O3 RATDBJVTTWMKNB-PRDJCCBUSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CCC1=C2[C@@H](C)[C@@H](CC1)C)C)C InChI=1S/C29H46O3/c1-17-7-8-19-11-13-28(5)20(24(19)18(17)2)9-10-23-26(3)15-21(31)25(32)27(4,16-30)22(26)12-14-29(23,28)6/h9,17-18,21-23,25,30-32H,7-8,10-16H2,1-6H3/t17-,18+,21-,22-,23-,25+,26+,27+,28-,29-/m1/s1 (2R,3R,4R,4aR,6aR,6bS,11R,12S,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12,14,14a-tetradecahydropicene-2,3-diol 442.34 52952319 BXGC0038813 Taepeenin A C21H26O3 ZWGUMZQPAPPDMV-HMXCVIKNSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc2c(c1C)cco2)C InChI=1S/C21H26O3/c1-13-14-6-7-18-20(2,9-5-10-21(18,3)19(22)23-4)16(14)12-17-15(13)8-11-24-17/h8,11-12,18H,5-7,9-10H2,1-4H3/t18-,20-,21-/m1/s1 326.19 11645561 CHEMBL3358070 BXGC0038814 Artemether C16H26O5 SXYIRMFQILZOAM-UHFFFAOYSA-N COC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3 298.18 500199 CHEMBL3190493 BXGC0038815 Zedoarolide B C15H22O5 DXGIJGSOOPTGDC-LCLLMFOLSA-N O=C1O[C@@]2(C(=C1C)C[C@H]1[C@@H]([C@@](C2)(C)O)CC[C@]1(C)O)O InChI=1S/C15H22O5/c1-8-10-6-11-9(4-5-13(11,2)17)14(3,18)7-15(10,19)20-12(8)16/h9,11,17-19H,4-7H2,1-3H3/t9-,11-,13-,14-,15-/m0/s1 (3aS,5S,5aS,8S,8aS)-3a,5,8-trihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan-2-one 282.15 73353446 CHEMBL2386518 BXGC0038816 Soannulide C15H20O2 YNGRUBMFJCWPHB-SUDMAZQFSA-N CC1=CC[C@@H]2[C@@H]3[C@@H]1OC(=O)C(=C)[C@@H]3CC[C@H]2C InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h5,8,11-14H,3-4,6-7H2,1-2H3/t8-,11+,12+,13+,14-/m1/s1 232.15 101203446 BXGC0038817 sasanquin C21H30O11 FSCNUJMKSQHQSY-OSLYEKKFSA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3/t11-,14-,15+,16-,17+,18-,19-,20+,21-/m1/s1 (2S,3R,4S,5S,6R)-2-(2-methoxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 458.18 5317538 BXGC0038818 delta-Amorphene C15H24 FUCYIEXQVQJBKY-DZGCQCFKSA-N CC1=C[C@H]2C(=C(C)CC[C@H]2C(C)C)CC1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15+/m0/s1 (1S,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene 204.19 12306059 BXGC0038819 Guaiacin C20H24O4 TZAAYUCUPIYQBR-JGRMJRGVSA-N COc1cc2C[C@@H](C)[C@@H]([C@H](c2cc1O)c1ccc(c(c1)OC)O)C InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1 (6R,7S,8S)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol 328.17 11724027 CHEMBL1080351 BXGC0038820 Myrtenyl acetate C12H18O2 BKATZVAUANSCKN-QWRGUYRKSA-N CC(=O)OCC1=CC[C@H]2C[C@@H]1C2(C)C InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3/t10-,11-/m0/s1 [(1S,5R)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methyl acetate 194.13 12635160 BXGC0038821 n.a C15H18O3 XLYBDSYQEKATOJ-VMYNOLFJSA-N O=C/C=C(/C[C@H]1OC(=O)C(=C)[C@@H]1/C=C/C(=C)C)\C InChI=1S/C15H18O3/c1-10(2)5-6-13-12(4)15(17)18-14(13)9-11(3)7-8-16/h5-8,13-14H,1,4,9H2,2-3H3/b6-5+,11-7+/t13-,14+/m0/s1 246.13 BXGC0038822 (3E,8E)-2alpha,7beta,9,10beta,13alpha,20-Hexaacetoxy-5alpha-hydroxy-3,8-secotaxa-3,8,11-triene C32H44O13 PWYWKQLSVHAYNO-GXFLAGEESA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(\[C@H](C[C@@H]1O)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C InChI=1S/C32H44O13/c1-15-26(41-18(4)34)12-24-28(43-20(6)36)11-23(14-40-17(3)33)25(39)13-27(42-19(5)35)16(2)30(44-21(7)37)31(45-22(8)38)29(15)32(24,9)10/h11,24-28,31,39H,12-14H2,1-10H3/b23-11+,30-16+/t24-,25-,26-,27-,28-,31+/m0/s1 [(1R,2S,3E,5S,7S,8E,10R,13S)-2,7,9,10,13-pentaacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate 636.28 100931296 BXGC0038823 3-Epifagomine C6H13NO3 YZNNBIPIQWYLDM-NGJCXOISSA-N OC[C@H]1NCC[C@@H]([C@@H]1O)O InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6-/m1/s1 (2R,3R,4S)-2-(hydroxymethyl)piperidine-3,4-diol 147.09 10290867 50292389 CHEMBL456583 BXGC0038824 (S)-2-(3,5-Dihydroxyphenyl)-6-(3,7-Dimethylocta-2,6-Dienyl)-5,7-Dihydroxychroman-4-One C25H28O6 CVIHLQPNGRNSIC-CEMXSPGASA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1cc(O)cc(c1)O)/CCC=C(C)C InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-23-24(25(19)30)21(29)13-22(31-23)16-9-17(26)11-18(27)10-16/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1 (2S)-2-(3,5-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 424.19 46871853 CHEMBL1094618 BXGC0038825 Multiflorine C15H22N2O HQSKZPOVBDNEGN-RJZRQDKASA-N O=C1C=CN2[C@H](C1)[C@@H]1C[C@H](C2)[C@H]2N(C1)CCCC2 InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14+,15-/m1/s1 246.17 10060497 BXGC0038826 7-Phenyl-2,4,6-heptatrienoic acid methyl ester C14H14O2 HZRVHZNFPGTNHI-PMHXHJSWSA-N COC(=O)/C=C/C=C/C=C/c1ccccc1 InChI=1S/C14H14O2/c1-16-14(15)12-8-3-2-5-9-13-10-6-4-7-11-13/h2-12H,1H3/b3-2+,9-5+,12-8+ methyl (2E,4E,6E)-7-phenylhepta-2,4,6-trienoate 214.1 13399143 BXGC0038827 Ohioensin G C23H16O6 JFOHOILWNMBZGW-QSABTFIQSA-N Oc1cc(O)c2c3c1C(=O)[C@H](O)[C@H]1[C@@H]3[C@H](c3c2c(O)ccc3)Oc2c1cccc2 InChI=1S/C23H16O6/c24-11-6-3-5-10-15(11)17-12(25)8-13(26)18-19(17)20-16(21(27)22(18)28)9-4-1-2-7-14(9)29-23(10)20/h1-8,16,20-21,23-27H/t16-,20+,21-,23+/m1/s1 388.09 25033201 50374280 CHEMBL403411 BXGC0038828 euphorbiasteroid C32H40O8 SDGDWRYYHQOQOJ-QBGQQMMYSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](OC(=O)C)[C@@]1(CC[C@H]3[C@@H](/C=C(\C2=O)/C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14-/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1 552.27 101306826 BXGC0038829 n.a C17H21NO5 JEJREKXHLFEVHN-VJDHNPKBSA-N OC[C@@](c1ccccc1)(C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C)O InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14-,15+,17-/m1/s1 319.14 BXGC0038830 5,9,12-octadecatrienoic acid C18H30O2 HXQHFNIKBKZGRP-URPRIDOGSA-N CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13- (5Z,9Z,12Z)-octadeca-5,9,12-trienoic acid 278.22 5312495 BXGC0038831 melezitose C18H32O16 QWIZNVHXZXRPDR-WSCXOGSTSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 92817 CHEMBL386007 BXGC0038832 Gypenoside LX C41H70O13 OEMQITJTOWBBPI-RCTDEXEISA-N CC(=CCCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CC(O)C(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(49)31(47)30(46)25(53-36)19-52-35-32(48)29(45)24(44)18-51-35)21-11-14-40(7)28(21)22(42)16-27-38(5)17-23(43)34(50)37(3,4)26(38)12-15-39(27,40)6/h10,21-36,42-50H,9,11-19H2,1-8H3/t21?,22?,23?,24-,25-,26?,27?,28 (2S,3R,4S,5S,6R)-2-[6-methyl-2-(2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 770.48 11968538 BXGC0038833 (4aS,10bR)-Noroxomaritidine C16H17NO3 VEXDOCFQMVMPHJ-HOTGVXAUSA-N COc1cc2c(cc1O)CN1[C@@H]3[C@]2(CC1)C=CC(=O)C3 InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/t15-,16-/m0/s1 271.12 11184826 CHEMBL3899581 BXGC0038834 Isolychnose C24H42O21 ZJTKROCMWYBRPX-DFMCVVGJSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3O[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 666.22 440185 BXGC0038835 n.a C15H24 GAIBLDCXCZKKJE-XMUOOQAISA-N C/C/1=C/CCC(=C)C=CC(CC1)C(C)C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8?,14-7- (1Z)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene 204.19 BXGC0038836 Yunnancoronarin A C20H28O2 UTIGHTZWXIGRIJ-JEQJTPLUSA-N C=C1C[C@@H](O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C InChI=1S/C20H28O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6+/t16-,17+,18-,20+/m0/s1 (1R,4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol 300.21 12187319 CHEMBL462050 BXGC0038837 Pseudohypericin C30H16O9 YXBUQQDFTYOHQI-UHFFFAOYSA-N OCc1cc(O)c2c3c1c1c(C)cc(c4c1c1c3c3c(C2=O)c(O)cc(c3c2c1c(C4=O)c(O)cc2O)O)O InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3 520.08 50333880 CHEMBL1614664 BXGC0038838 n.a C25H26O13 YAVQVQGHJZVPCC-XGXRDLAHSA-N COc1cc(cc(c1O)OC)C(=O)O[C@H]1[C@@H](O)C[C@](C[C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O InChI=1S/C25H26O13/c1-35-17-8-13(9-18(36-2)21(17)30)23(31)38-22-16(28)10-25(34,24(32)33)11-19(22)37-20(29)6-4-12-3-5-14(26)15(27)7-12/h3-9,16,19,22,26-28,30,34H,10-11H2,1-2H3,(H,32,33)/b6-4+/t16-,19-,22-,25+/m0/s1 (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid 534.14 46185340 CHEMBL1087666 BXGC0038839 (3S)-3,5,7-Trihydroxy-3-(4-hydroxybenzyl)-6-methyl-8-methoxy-2,3-dihydro-4H-1-benzopyran-4-one C18H18O7 KJLKHEXGKXUNTN-SFHVURJKSA-N COc1c2OC[C@@](C(=O)c2c(c(c1O)C)O)(O)Cc1ccc(cc1)O InChI=1S/C18H18O7/c1-9-13(20)12-15(16(24-2)14(9)21)25-8-18(23,17(12)22)7-10-3-5-11(19)6-4-10/h3-6,19-21,23H,7-8H2,1-2H3/t18-/m0/s1 (3S)-3,5,7-trihydroxy-3-[(4-hydroxyphenyl)methyl]-8-methoxy-6-methyl-2H-chromen-4-one 346.11 71625779 CHEMBL2385400 BXGC0038840 Gardendiol C11H16O4 BTTOWNPBHGPOLE-WCABBAIRSA-N OCC1=CC[C@H]2[C@@H]1COC(=O)[C@]2(C)CO InChI=1S/C11H16O4/c1-11(6-13)9-3-2-7(4-12)8(9)5-15-10(11)14/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11-/m1/s1 (4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one 212.1 5317525 BXGC0038841 Dehydroandrographolide C20H28O4 YIIRVUDGRKEWBV-CZUXAOBFSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@@H]2C/C=C/1\C=COC1=O)C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16-,17+,19-,20-/m0/s1 (3E)-3-[2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one 332.2 78577438 BXGC0038842 n.a C17H28O3 UFBUDGKCVXEAIH-LVSLPLRBSA-N O=C1CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)C[C@@H](O)CC1(C)C InChI=1S/C17H28O3/c1-15(2)9-11(18)10-16(3)12(15)7-8-17(4)13(16)5-6-14(19)20-17/h11-13,18H,5-10H2,1-4H3/t11-,12-,13+,16-,17+/m0/s1 280.2 BXGC0038843 Aristolochic acid IV C18H13NO8 GYBINMVKWZEICQ-UHFFFAOYSA-N COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)N(=O)=O)C(=O)O InChI=1S/C18H13NO8/c1-24-8-3-10-9(13(4-8)25-2)5-12(19(22)23)15-11(18(20)21)6-14-17(16(10)15)27-7-26-14/h3-6H,7H2,1-2H3,(H,20,21) 8,10-dimethoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 371.06 167493 50306857 CHEMBL465004 BXGC0038844 kaempferol-3-O-glucuronide C21H18O12 FNTJVYCFNVUBOL-MBIBTLSJSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21?/m0/s1 (2S,3S,4S,5R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 462.08 22846027 BXGC0038845 n.a C30H48O3 JMOPTHLWCJXLBX-WPKDSCFISA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC=C2[C@@H]1CC[C@@H](C2(C)C)O)C)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-15-16-30(7)24-13-11-22-23(12-14-25(31)27(22,3)4)28(24,5)17-18-29(21,30)6/h10-11,19,21,23-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23+,24-,25+,28+,29-,30+/m1/s1 456.36 BXGC0038846 lupanine C15H24N2O JYIJIIVLEOETIQ-ZOBORPQBSA-N O=C1CCC[C@H]2N1C[C@@H]1C[C@@H]2CN2[C@H]1CCCC2 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12+,13+,14-/m1/s1 248.19 442956 CHEMBL3763416 BXGC0038847 Undec-1-en-3-ol C11H22O NAOMHUDQUVEWEF-UHFFFAOYSA-N CCCCCCCCC(C=C)O InChI=1S/C11H22O/c1-3-5-6-7-8-9-10-11(12)4-2/h4,11-12H,2-3,5-10H2,1H3 undec-1-en-3-ol 170.17 3015762 BXGC0038848 Lancifodilactone L C29H36O11 RBGYXAFWYMVSEF-YEAQFZFVSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)[C@@H]4[C@H](C[C@H]3C(O2)(C)C)O)O[C@H]1[C@@H]([C@H]6[C@@H](C5=O)C)OC(=O)[C@]1(C)O)C InChI=1S/C29H36O11/c1-11-16-18-22(26(5,35)23(34)36-18)39-29-19(16)25(4,20(11)32)6-7-27(40-29)10-28-13(8-12(30)17(27)21(29)33)24(2,3)37-14(28)9-15(31)38-28/h11-14,16-19,22,30,35H,6-10H2,1-5H3/t11-,12-,13-,14+,16+,17-,18+,19-,22-,25-,26+,27-,28+,29-/m0/s1 560.23 11692566 CHEMBL509942 BXGC0038849 Calophyllolide C25H22O5 FJRAMOHKDFZZBL-LHHJGKSTSA-N C/C=C(/C(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)C)\C InChI=1S/C25H22O5/c1-5-14(2)21(27)20-22(28)16-11-12-25(3,4)30-23(16)19-17(13-18(26)29-24(19)20)15-9-7-6-8-10-15/h5-13,28H,1-4H3/b14-5+ 5-hydroxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-phenylpyrano[2,3-f]chromen-8-one 402.15 6475630 BXGC0038850 Ethyl arachidate C22H44O2 YBKSMWBLSBAFBQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)OCC InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h3-21H2,1-2H3 ethyl icosanoate 340.33 29009 BXGC0038851 n.a C18H24O2 VOXZDWNPVJITMN-PNKHAZJDSA-N Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15+,16+,17-,18-/m0/s1 272.18 126969992 BXGC0038852 phyllyraeoidin C82H60O52 JINKDBDMNDOXQD-GUGUHVDASA-N Oc1cc(C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1O)O)Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3) InChI=1S/C82H60O52/c83-30-1-20(2-31(84)51(30)99)71(112)122-18-47-66(68(130-73(114)22-5-34(87)53(101)35(88)6-22)70(132-75(116)24-9-38(91)55(103)39(92)10-24)81(125-47)133-76(117)25-11-40(93)56(104)41(94)12-25)128-80(121)29-16-45(98)59(107)63(111)64(29)124-4 1876.21 16170028 50251000 CHEMBL526693 BXGC0038853 3'-Deoxysappanone A C16H12O4 CWFKSHWAQPOKQP-YRNVUSSQSA-N Oc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2)O InChI=1S/C16H12O4/c17-12-3-1-10(2-4-12)7-11-9-20-15-8-13(18)5-6-14(15)16(11)19/h1-8,17-18H,9H2/b11-7+ (3E)-7-hydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one 268.07 44443280 CHEMBL250414 BXGC0038854 Avicularin C21H20O11 QAPQWXBHYXLWTP-USOFNBIVSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-29-9-5-12(25)15-13(6-9)30-19(8-2-3-10(23)11(24)4-8)20(17(15)27)32-21-18(28)16(26)14(7-22)31-21/h2-6,14,16,18,21-26,28H,7H2,1H3/t14-,16-,18+,21-/m0/s1 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one 448.1 49766656 BXGC0038855 cinnamyl tiglate C14H16O2 KRNURAJANZKGQN-IBIBRXRCSA-N C/C=C(/C(=O)OC/C=C/c1ccccc1)\C InChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3+ [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate 216.12 5367766 BXGC0038856 Glepidotin B C20H20O5 ATJOIGKHVRPLSM-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1OC(c1ccccc1)C(C2=O)O)O)C InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3 3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 340.13 3512635 BXGC0038857 n.a C27H40O12 PUXLGOBRZKHYCM-QSBYCKDHSA-N OCCC/C=C/[C@H]([C@H](C#CC#C/C=C/C)O)O[C@H]1O[C@H](CO[C@@H]2C[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H40O12/c1-2-3-4-5-7-10-17(30)18(11-8-6-9-12-28)38-27-26(36)25(35)23(33)20(39-27)15-37-19-13-16(14-29)21(31)24(34)22(19)32/h2-3,8,11,16-36H,6,9,12-15H2,1H3/b3-2+,11-8+/t16-,17+,18-,19-,20-,21-,22+,23-,24+,25-,26+,27+/m1/s1 556.25 BXGC0038858 kanshone F C20H30O3 PTYVAENMFGJFCK-JZPXUEKVSA-N CC(CC(=O)O[C@@H]1CC[C@H]([C@]2(C1=CC(=O)[C@@H]1[C@H]2C1(C)C)C)C)C InChI=1S/C20H30O3/c1-11(2)9-16(22)23-15-8-7-12(3)20(6)13(15)10-14(21)17-18(20)19(17,4)5/h10-12,15,17-18H,7-9H2,1-6H3/t12-,15-,17-,18+,20+/m1/s1 [(1aR,4R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2-oxo-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-4-yl] 3-methylbutanoate 318.22 636591 BXGC0038859 hyphenrone A C35H52O5 ZLVGNSIYXMAPTF-WOMYUEOPSA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)O[C@@](C(=O)[C@H]1C(=O)C(C)C)(C2=O)CC=C(C)C)C InChI=1S/C35H52O5/c1-22(2)13-12-18-33(11)27(15-14-23(3)4)21-34(19-16-24(5)6)31(38)35(40-32(34)39,20-17-25(7)8)30(37)28(33)29(36)26(9)10/h13-14,16-17,26-28H,12,15,18-21H2,1-11H3/t27-,28+,33+,34+,35-/m0/s1 552.38 102129926 CHEMBL3581569 BXGC0038860 5-methoxy-n,n-dimethyltryptamine-n-oxide C13H18N2O2 AVIICGUHIIDHRN-UHFFFAOYSA-N COc1ccc2c(c1)c(c[nH]2)CCN(=O)(C)C InChI=1S/C13H18N2O2/c1-15(2,16)7-6-10-9-14-13-5-4-11(17-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide 234.14 5319429 BXGC0038861 1- -propanol C9H19NO RHULHUMGLDCWCP-UHFFFAOYSA-N CC(CN1CCCCCC1)O InChI=1S/C9H19NO/c1-9(11)8-10-6-4-2-3-5-7-10/h9,11H,2-8H2,1H3 1-(azepan-1-yl)propan-2-ol 157.15 99002 BXGC0038862 2-Methoxycinnamaldehyde C10H10O2 KKVZAVRSVHUSPL-UHFFFAOYSA-N O=CC=Cc1ccccc1OC InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3 3-(2-methoxyphenyl)prop-2-enal 162.07 15173 BXGC0038863 polygodial C15H22O2 AZJUJOFIHHNCSV-VNHYZAJKSA-N O=C[C@@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13+,15-/m1/s1 (1S,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde 234.16 667499 CHEMBL218100 BXGC0038864 Isophorol C9H16O LDRWAWZXDDBHTG-QMMMGPOBSA-N CC1=C[C@H](O)CC(C1)(C)C InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3/t8-/m0/s1 (1R)-3,5,5-trimethylcyclohex-2-en-1-ol 140.12 6992208 BXGC0038865 (2S,4S,6R)-2-(4-Hydroxyphenyl)-6-[(E)-2-(4-Hydroxyphenyl)Ethenyl]Oxan-4-Ol C19H20O4 GBYSOQCWRCFSHV-CAPMNFNCSA-N Oc1ccc(cc1)/C=C/[C@H]1C[C@H](O)C[C@H](O1)c1ccc(cc1)O InChI=1S/C19H20O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-10,17-22H,11-12H2/b10-3+/t17-,18-,19-/m0/s1 (2S,4S,6R)-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]oxan-4-ol 312.14 71546304 CHEMBL2398584 BXGC0038866 Scheffuroside B C49H78O19 OBYIGFCOMHGJTB-VIBPWZAGSA-N O=CC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C49H78O19/c1-21-10-13-49(15-14-47(6)24(30(49)22(21)2)8-9-29-46(5)18-25(52)40(61)45(4,16-17-50)28(46)11-12-48(29,47)7)44(62)68-43-37(59)34(56)32(54)27(66-43)20-63-41-38(60)35(57)39(26(19-51)65-41)67-42-36(58)33(55)31(53)23(3)64-42/h8,17,21-23,25-4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,1 970.51 102212086 BXGC0038867 camelliol C C30H50O CIDHBCQEXDUWEB-HJSIMFEZSA-N C/C(=C\CC/C=C(/CC[C@@H]1C(=CC[C@@H](C1(C)C)O)C)\C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 (1S,5R)-4,6,6-trimethyl-5-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohex-3-en-1-ol 426.39 6476390 CHEMBL463552 BXGC0038868 (4aS,5S,6S,8R,8aS)-1,5,6,7,8,8a-Hexahydro-6-hydroxy-5-isopropyl-3,8-dimethyl-2H-4a,6-epidioxynaphthalene-2-one C15H22O4 ZSVCGCOGCNUDIK-BUNRJADRSA-N C[C@@H]1C[C@]2(O)OO[C@]3([C@H]1CC(=O)C(=C3)C)[C@@H]2C(C)C InChI=1S/C15H22O4/c1-8(2)13-14-6-10(4)12(16)5-11(14)9(3)7-15(13,17)19-18-14/h6,8-9,11,13,17H,5,7H2,1-4H3/t9-,11+,13+,14-,15+/m1/s1 266.15 25197415 BXGC0038869 n.a C30H48O4 WCKMOTWOWWZGCU-DPKLABBISA-N O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C/C=C(/C(=O)O)\C InChI=1S/C30H48O4/c1-18(25(33)34)7-8-21(31)19(2)20-11-13-28(6)23-10-9-22-26(3,4)24(32)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/b18-7+/t19-,20+,21+,22-,23-,24-,27+,28-,29+,30-/m0/s1 472.36 BXGC0038870 n.a C19H19NO3 IPCNRCCPBSCYBU-UDWIEESQSA-N COc1ccc2c(c1)/C=N/CCc1c(C(=O)C2)ccc(c1)OC InChI=1S/C19H19NO3/c1-22-16-4-3-13-11-19(21)18-6-5-17(23-2)9-14(18)7-8-20-12-15(13)10-16/h3-6,9-10,12H,7-8,11H2,1-2H3/b20-12+ 309.14 CHEMBL526732 BXGC0038871 n.a C28H46O4 ZHIBERYBFVVFNK-XMSHHSNWSA-N OC[C@@H](CC[C@@]1(OC)O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)CC[C@@H](C3)O)C)C InChI=1S/C28H46O4/c1-17(16-29)8-13-28(31-5)18(2)25-24(32-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,29-30H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1 446.34 89485667 BXGC0038872 n.a C15H28O3 NQUGBBCWSQRMST-VHDGCEQUSA-N OCC[C@H]([C@@H]1CC[C@](O1)(C)CC(=O)CC(C)C)C InChI=1S/C15H28O3/c1-11(2)9-13(17)10-15(4)7-5-14(18-15)12(3)6-8-16/h11-12,14,16H,5-10H2,1-4H3/t12-,14+,15-/m1/s1 256.2 BXGC0038873 Picrasinol B C22H32O6 OKSYGNZRHZRPCI-MRTLCKSKSA-N COC1=C[C@@H](C)[C@H]2C(C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@H](C3C1(C(C2)OC(C3)O)C)C InChI=1S/C22H32O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15-19,23H,7-9H2,1-5H3/t10-,11-,12+,13?,15?,16?,17+,18-,19+,21?,22?/m1/s1 392.22 10340484 BXGC0038874 Waitziacuminone C15H24O HQLUKVNYXYVGFV-NTASLKFISA-N CC(=O)CC[C@@H]1[C@@H]2[C@@]1(C)CC[C@@H]1[C@H]2C1(C)C InChI=1S/C15H24O/c1-9(16)5-6-11-13-12-10(14(12,2)3)7-8-15(11,13)4/h10-13H,5-8H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1 220.18 101244629 BXGC0038875 Isoquercitrin C22H22O11 CIPXOJHYPOCFSV-RWGANMMZSA-N OC[C@H]1C[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c23-7-9-4-15(18(29)20(31)17(9)28)33-22-19(30)16-13(27)5-10(24)6-14(16)32-21(22)8-1-2-11(25)12(26)3-8/h1-3,5-6,9,15,17-18,20,23-29,31H,4,7H2/t9-,15-,17-,18+,20+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one 462.12 15959354 BXGC0038876 n.a C19H32O3 ZAWMFAFHPALWCD-ROZXZSPTSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2)O)C)C InChI=1S/C19H32O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,17-,18+,19+/m0/s1 (3S,5S,6S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol 308.24 99574278 BXGC0038877 diterpene 8(17)-labden-15,19-dioic acid C20H32O4 HPQKNJHVWUWAOR-BWCMQUJESA-N OC(=O)C[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)/t13-,15-,16+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-5-[(3S)-4-carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 336.23 38347252 CHEMBL3781270 BXGC0038878 acerogenin A C19H22O3 JHRMYLCWJWLUQL-MRXNPFEDSA-N O[C@@H]1CCCCc2ccc(c(c2)Oc2ccc(CC1)cc2)O InChI=1S/C19H22O3/c20-16-4-2-1-3-15-8-12-18(21)19(13-15)22-17-10-6-14(5-9-16)7-11-17/h6-8,10-13,16,20-21H,1-5,9H2/t16-/m1/s1 298.16 12000158 CHEMBL516665 BXGC0038879 castasterone C28H48O5 VYUIKSFYFRVQLF-YLNAYWRASA-N O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@H](C(C)C)C)O InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 (2R,3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 464.35 133534 BXGC0038880 Prenycol acetate C17H22O4 VBUGQXSYBXCNGT-AATRIKPKSA-N COc1cc(/C=C/COC(=O)C)ccc1OCC=C(C)C InChI=1S/C17H22O4/c1-13(2)9-11-21-16-8-7-15(12-17(16)19-4)6-5-10-20-14(3)18/h5-9,12H,10-11H2,1-4H3/b6-5+ [(E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate 290.15 10803441 BXGC0038881 n.a C33H38O12 LVPYBOBVOZCRRB-UHFFFAOYSA-N CCCC(=O)c1c(O)c(CC2=C(O)C(C(=C(C2=O)C(=O)CC)O)(C)C)c(c(c1O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O InChI=1S/C33H38O12/c1-8-10-19(36)21-24(38)14(11-16-26(40)20(13(3)34)30(44)32(4,5)28(16)42)23(37)15(25(21)39)12-17-27(41)22(18(35)9-2)31(45)33(6,7)29(17)43/h37-39,42-45H,8-12H2,1-7H3 626.24 CHEMBL3706848 BXGC0038882 (1R)-1beta,8aalpha-Dimethyl-7-hydroxy-1,2,6,8a-tetrahydronaphthalene-2,6-dione C12H12O3 VLCRZPUGQUYCEU-MADCSZMMSA-N OC1=C[C@]2(C)C(=CC1=O)C=CC(=O)[C@@H]2C InChI=1S/C12H12O3/c1-7-9(13)4-3-8-5-10(14)11(15)6-12(7,8)2/h3-7,15H,1-2H3/t7-,12-/m0/s1 (1R,8aS)-7-hydroxy-1,8a-dimethyl-1H-naphthalene-2,6-dione 204.08 44605081 BXGC0038883 n.a C10H18O KRCZYMFUWVJCLI-RCAUJQPQSA-N CC(=C)C1CC[C@H]([C@@H](C1)O)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9?,10-/m1/s1 (1R,2R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol 154.14 BXGC0038884 n.a C38H60O12 ZAMIINHQZFJOPA-NPGFSXSFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@@H](C)[C@@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C38H60O12/c1-18-7-12-38(46-16-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)47-35-32(44)33(30(42)27(15-39)48-35)49-34-31(43)29(41)25(40)17-45-34/h5,18-19,21-35,39-44H,6-17H2,1-4H3/t18-,19+,21-,22+,23-,24-,25+,26-,27 708.41 57409015 CHEMBL2036074 BXGC0038885 3Beta,13Beta-Dihydroxyurs-11-En-28-Oic Acid C30H48O4 APGMOSJLBDURNK-RUOWOPRNSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]1(O)C=C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-18-8-14-29(24(32)33)17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,34)23(29)19(18)2/h10,15,18-23,31,34H,8-9,11-14,16-17H2,1-7H3,(H,32,33)/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14aS,14bR)-10,14a-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid 472.36 44583862 CHEMBL498254 BXGC0038886 Allethrolons C9H12O2 KZYVOZABVXLALY-QMMMGPOBSA-N C=CCC1=C(C)[C@H](CC1=O)O InChI=1S/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3/t8-/m0/s1 (4S)-4-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one 152.08 12225760 BXGC0038887 n.a C33H56O4 VMRFEDBTCSVDGN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C33H56O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-37-33(36)27-25-30-24-26-31(34)32(35)29-30/h24-27,29,34-35H,2-23,28H2,1H3 tetracosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate 516.42 78385378 BXGC0038888 Cerosilin B C20H20O7 UIYFWULCBWYNDB-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)ccc(c2OC)OC InChI=1S/C20H20O7/c1-22-14-7-6-13-18(20(14)26-5)12(21)10-15(27-13)11-8-16(23-2)19(25-4)17(9-11)24-3/h6-10H,1-5H3 5,6-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 372.12 44257603 BXGC0038889 amyrin acetate C32H52O2 UDXDFWBZZQHDRO-NSTYLNEOSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1 [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate 468.4 92842 CHEMBL471754 BXGC0038890 Sophoraflavone B C21H20O9 GSZUGBAEBARHAW-YMQHIKHWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20-,21-/m1/s1 7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 416.11 5491513 BXGC0038891 2,3-Dihydroaromaticin C15H20O3 DCKYPAZZUYXYTC-GCJOFGIHSA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12-,15+/m1/s1 (3aR,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione 248.14 44398509 50433457 CHEMBL359555 BXGC0038892 (1R,2S)-Phenylpropanolamine C9H13NO DLNKOYKMWOXYQA-CBAPKCEASA-N O[C@H](c1ccccc1)[C@@H](N)C InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1 (1R,2S)-2-amino-1-phenylpropan-1-ol 151.1 10297 DB00397 CHEMBL136560 BXGC0038893 Corytensine C20H19NO6 YMHFBUOKLSWOQF-CMKODMSKSA-N CN1CCc2c([C@H]1[C@H]1O[C@H](c3c1ccc1c3OCO1)O)cc1c(c2)OCO1 InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3/t17-,18-,20+/m0/s1 (6S,8R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-ol 369.12 189686 CHEMBL4162070 BXGC0038894 n.a C11H14O3 MLIXRKUBDYCIFK-HQJQHLMTSA-N O=C1OC(=O)C2=CCC[C@H]([C@@]2(C1)C)C InChI=1S/C11H14O3/c1-7-4-3-5-8-10(13)14-9(12)6-11(7,8)2/h5,7H,3-4,6H2,1-2H3/t7-,11+/m1/s1 194.09 BXGC0038895 Emodic Acid C15H8O7 ZJXVNNSMRGTDBI-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22) 4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid 300.03 361510 115127 CHEMBL290914 BXGC0038896 n.a C24H32O7 ZNJPDDDOAKUKHW-UQDCMODCSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1C(=O)[C@@H](O)[C@]1([C@]2(O)CC[C@@H]1C1=COCC=C1)C)O InChI=1S/C24H32O7/c1-21-16(14-3-2-10-31-12-14)6-9-24(21,30)17-5-8-23(29)11-15(26)4-7-22(23,13-25)18(17)19(27)20(21)28/h2-3,12-13,15-18,20,26,28-30H,4-11H2,1H3/t15-,16+,17+,18+,20+,21-,22-,23-,24-/m0/s1 432.21 BXGC0038897 (2,6,7-triacetyloxy-9-oxo-xanthen-3-yl) Acetate C21H16O10 GVZVCPHPBNOQLD-UHFFFAOYSA-N CC(=O)Oc1cc2c(cc1OC(=O)C)oc1c(c2=O)cc(c(c1)OC(=O)C)OC(=O)C InChI=1S/C21H16O10/c1-9(22)27-17-5-13-15(7-19(17)29-11(3)24)31-16-8-20(30-12(4)25)18(28-10(2)23)6-14(16)21(13)26/h5-8H,1-4H3 428.07 10071226 CHEMBL516734 BXGC0038898 1-O-Acetyl-3-O,6-O-bis(3-methoxy-4-hydroxy-trans-cinnamoyl)-beta-D-fructofuranosyl 2-O,4-O,6-O-triacetyl-alpha-D-glucopyranoside C40H46O21 OGAPXYQOTIOKDV-RODZTRATSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)O)(COC(=O)C)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O)OC(=O)C)ccc1O InChI=1S/C40H46O21/c1-20(41)53-18-31-36(56-22(3)43)35(50)37(57-23(4)44)39(58-31)61-40(19-55-21(2)42)38(59-33(48)14-10-25-8-12-27(46)29(16-25)52-6)34(49)30(60-40)17-54-32(47)13-9-24-7-11-26(45)28(15-24)51-5/h7-16,30-31,34-39,45-46,49-50H,17-19H2,1-6H3/b13- [(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 862.25 10748170 BXGC0038899 Erucic Acid C22H42O2 DPUOLQHDNGRHBS-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- (Z)-docos-13-enoic acid 338.32 5281116 CHEMBL1173380 BXGC0038900 Gynosaponin II C48H82O16 ODMVWKYXDPIZMW-FXXGZNPYSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H82O16/c1-22(2)12-11-16-48(10,25-13-18-47(9)31(25)26(50)20-29-45(7)17-15-30(51)44(5,6)28(45)14-19-46(29,47)8)64-43-40(63-42-38(58)36(56)33(53)24(4)60-42)39(34(54)27(21-49)61-43)62-41-37(57)35(55)32(52)23(3)59-41/h12,23-43,49-58H,11,13-21H2,1-1 (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3- 914.56 102165748 BXGC0038901 fangchinoline C37H40N2O6 IIQSJHUEZBTSAT-URLMMPGGSA-N COc1cc2CCN([C@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 608.29 100257 85443 CHEMBL500614 BXGC0038902 Trigonostemone C20H22O4 SVSYTLDPFSIEJY-UHFFFAOYSA-N COC1=Cc2c3cc(OC)c(cc3c(cc2C(C1=O)(C)C)OC)C InChI=1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one 326.15 14731300 CHEMBL1078766 BXGC0038903 Alloxanthoxyletin C15H14O4 WTBVBNPZXAQTHI-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c2c1C=CC(O2)(C)C InChI=1S/C15H14O4/c1-15(2)7-6-10-11(17-3)8-12-9(14(10)19-15)4-5-13(16)18-12/h4-8H,1-3H3 5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one 258.09 5317485 50428431 CHEMBL479462 BXGC0038904 3''-O-Acetylsaikosaponin a C44H70O14 HAUJZZHHHIUYEJ-DHJDODSISA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O InChI=1S/C44H70O14/c1-22-30(49)34(58-37-33(52)35(55-23(2)47)31(50)24(19-45)56-37)32(51)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1 822.48 21637631 CHEMBL3613722 BXGC0038905 Garciniaxanthone E C28H32O6 BRKFTRQHPIQVNO-LICLKQGHSA-N C/C(=C\Cc1c(O)c(O)c2c(c1CC=C(C)C)c(=O)c1c(o2)cc(cc1O)O)/CCC=C(C)C InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-19(11-9-16(3)4)23-26(32)24-21(30)13-18(29)14-22(24)34-28(23)27(33)25(20)31/h7,9-10,13-14,29-31,33H,6,8,11-12H2,1-5H3/b17-10+ 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one 464.22 10457167 BXGC0038906 triptocallic acid A C30H48O4 IWVWTVWLRSUYNC-BDQDAIHRSA-N OC(=O)[C@@H]1C[C@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H48O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22+,23-,24-,27-,28-,29+,30+/m0/s1 (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid 472.36 44575704 CHEMBL485459 BXGC0038907 4-Ethylanisole C9H12O HDNRAPAFJLXKBV-UHFFFAOYSA-N CCc1ccc(cc1)OC InChI=1S/C9H12O/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,3H2,1-2H3 1-ethyl-4-methoxybenzene 136.09 73690 BXGC0038908 Macrophylloside B C40H44O23 RMXNEIZTRAIXJT-BZZULXKDSA-N OC[C@H]1O[C@@H](Oc2cccc(c2O)C(=O)O[C@@H]2[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)c2cccc(c2O)O)OC2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H44O23/c1-4-20-37(56-14-21-36(52)54-12-11-40(20,21)53)63-39-33(62-34(50)18-7-5-9-22(44)26(18)45)32(57-17(3)43)31(25(60-39)15-55-16(2)42)61-35(51)19-8-6-10-23(27(19)46)58-38-30(49)29(48)28(47)24(13-41)59-38/h4-10,14,20,24-25,28-33,37-39,41,44-4 [(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-3-yl] 2,3-dihydroxyben 892.23 10629539 BXGC0038909 1-(4-methylphenyl)propane-2-amine C10H15N ZDHZDWSHLNBTEB-UHFFFAOYSA-N CC(Cc1ccc(cc1)C)N InChI=1S/C10H15N/c1-8-3-5-10(6-4-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3 1-(4-methylphenyl)propan-2-amine 149.12 199116 50005248 CHEMBL166183 BXGC0038910 n.a C27H45NO2 XYNPYHXGMWJBLV-XSDJKASZSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3)O)C InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 415.35 BXGC0038911 FSTVJNLNEVDORU-AOQWEZORSA-N C13H21NO3 FSTVJNLNEVDORU-AOQWEZORSA-N C/C=C(/C(=O)O[C@@H]1C[C@@H]2N([C@H]1C[C@H](C2)O)C)\C InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3/b8-4+/t9-,10+,11+,12-/m1/s1 [(1R,3S,5S,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-2-methylbut-2-enoate 239.15 91750079 BXGC0038912 ginsenoside Rg4 C42H70O12 QOMBXPYXWGTFNR-WHVUVLPGSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@]3(C)C([C@@]4(C2C(C)(C)[C@@H](O)CC4)C)C[C@@H](C2[C@]3(C)CC[C@@H]2/C(=C\CC=C(C)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12-/t22-,23+,24-,25+,26 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6R,8R,10R,12S,14S,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl 766.49 118987130 BXGC0038913 Berneuxia saponin B C59H94O26 GFXVRHSJEROLQU-QZXKJPFOSA-N OCC1O[C@@H](OC2C(O[C@@H](C([C@@H]2OC2O[C@H](CO)[C@@H]([C@@H](C2O)OC2OC(C)[C@@H](C(C2O)O)O)O)O)C(=O)O)OC2CCC3([C@H](C2(C)C)CCC2([C@@H]3CC=C3[C@@]2(C)C[C@H](C2(C3CC(C)(C)C([C@@H]2O)O)COC(=O)/C(=C/C)/C)O)C)C)[C@@H](C([C@@H]1O)O)O InChI=1S/C59H94O26/c1-11-23(2)49(76)77-22-59-26(18-54(4,5)46(72)47(59)73)25-12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,9)58(25,10)19-31(59)62)81-53-45(85-51-39(69)37(67)34(64)27(20-60)79-51)43(40(70)44(84-53)48(74)75)83-52-41(71)42(35(65)28(21-61)80- (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(5R)-3,4,5-trihyd 1218.6 5315178 BXGC0038914 n.a C61H76O35 KEOOBLDQSOGREN-BBFIOVFKSA-N OC[C@H]1O[C@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)OC(= InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-11-15-32(68)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-10-14-3 1368.42 BXGC0038915 Phelligridin C C20H12O7 PHNDPMPVQSECSJ-ZZXKWVIFSA-N Oc1ccc(cc1)/C=C/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O InChI=1S/C20H12O7/c21-11-4-1-10(2-5-11)3-6-12-7-17-18(20(25)26-12)13-8-15(22)16(23)9-14(13)19(24)27-17/h1-9,21-23H/b6-3+ 8,9-dihydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]pyrano[4,3-c]isochromene-1,6-dione 364.06 10248188 CHEMBL520568 BXGC0038916 Fuziline C24H39NO7 FPECZWKKKKZPPP-LNNHRGTRSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H]([C@@H]1O)OC)O)O InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12+,13-,14+,15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m0/s1 453.27 102316689 BXGC0038917 Sterehirsutinal C17H14O3 HYBMAHHVQYMCBJ-UHFFFAOYSA-N O=Cc1c(O)c(C#CC(=C)C)cc(c1C#CC(=C)C)O InChI=1S/C17H14O3/c1-11(2)5-7-13-9-16(19)14(8-6-12(3)4)15(10-18)17(13)20/h9-10,19-20H,1,3H2,2,4H3 2,5-dihydroxy-3,6-bis(3-methylbut-3-en-1-ynyl)benzaldehyde 266.09 10901538 BXGC0038918 denudatine C22H33NO2 OVXLNQAYPUEDSI-UHFFFAOYSA-N CCN1CC2(C)CCCC34C1C(CC23)C12C4C(O)C(CC1)C(=C)C2O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3 343.25 4481785 BXGC0038919 n.a C37H50O9 LVCUWWNEJYSTOS-RVXSWFTCSA-N C[C@@H]1CCCCCCC[C@@]23O[C@]45[C@@H]6[C@@H]1[C@H](C)[C@@H]([C@@]6(O)[C@H](O)[C@@]1([C@H]([C@H]5[C@@H](O2)[C@](C[C@H]4C)(O3)C(=C)C)O1)COC(=O)c1ccccc1)O InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(38)36(41,27(25)37)32(40)34(30(26)43-34)19-42-31(39)24-15-11-9-12-16-24/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,2 638.35 73350390 CHEMBL2376809 BXGC0038920 25-deacetylcucurbitacin A C30H44O8 IKDAUZWGYVOSGH-BMNJEBDFSA-N OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C InChI=1S/C30H44O8/c1-25(2,37)11-10-21(34)29(7,38)23-19(33)13-27(5)20-9-8-16-17(12-18(32)24(36)26(16,3)4)30(20,15-31)22(35)14-28(23,27)6/h8,10-11,17-20,23,31-33,37-38H,9,12-15H2,1-7H3/b11-10+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione 532.3 44139607 CHEMBL562242 BXGC0038921 Alpha-Peltoboykinolic Acid C30H48O3 RXVRYAUOTRSYDU-XGZOTURZSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O3/c1-18-10-13-27(5)16-17-30(25(32)33)20(24(27)19(18)2)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27-,28+,29-,30-/m1/s1 (1S,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid 456.36 12016585 CHEMBL509107 BXGC0038922 ADYNERIN C30H44O7 BYZQVAOKDQTHHP-QFUJVLJYSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1 516.31 441840 CHEMBL375720 BXGC0038923 n.a C38H46O11 OEASLYBYBSEEKW-OFUWLHILSA-N CC[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O InChI=1S/C38H46O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h9-18,25-31,41,45H,8,19-20H2,1-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 678.3 BXGC0038924 schizandrol B C23H28O7 ZWRRJEICIPUPHZ-DAOPMYJZSA-N COc1cc2C[C@@](C)(O)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23+/m0/s1 416.18 15608605 CHEMBL1159658 BXGC0038925 n.a C24H42O21 NHDBMIUIQOPAJE-FZOFNBMLSA-N O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C24H42O21/c25-1-6(28)11(30)21(7(29)2-26)45-24-20(39)17(36)14(33)10(44-24)5-41-23-19(38)16(35)13(32)9(43-23)4-40-22-18(37)15(34)12(31)8(3-27)42-22/h2,6-25,27-39H,1,3-5H2/t6-,7+,8-,9-,10-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+/m1/s 666.22 BXGC0038926 n.a C20H28O4 HQLLRHCTVDVUJB-FVARLDMKSA-N C[C@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15+,16-,18-,19-,20+/m0/s1 332.2 BXGC0038927 n.a C40H46N2O17 JJUYPOGZDJZMIW-JCFCXHPPSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3cccnc3)[C@@H](O)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C40H46N2O17/c1-18-19(2)34(48)57-31-28(47)32(58-35(49)24-11-9-13-41-15-24)39(17-52-20(3)43)33(56-23(6)46)29(54-21(4)44)26-30(55-22(5)45)40(39,38(31,8)51)59-37(26,7)16-53-36(50)25-12-10-14-42-27(18)25/h9-15,18-19,26,28-33,47,51H,16-17H2,1-8H3/t18-, 826.28 BXGC0038928 Gypenoside L C41H70O13 JZIOWWOOGNFXQC-QKKQBXGHSA-N OC[C@H]1O[C@@H](OC2CCC3C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(CCC=C(C)C)(O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O13/c1-20(2)9-8-14-41(7,50)23-13-16-40(6)29(23)25(44)17-24-21-10-11-28(38(3,4)22(21)12-15-39(24,40)5)53-37-35(33(48)31(46)27(19-43)52-37)54-36-34(49)32(47)30(45)26(18-42)51-36/h9,21-37,42-50H,8,10-19H2,1-7H3/t21?,22?,23?,24?,25?,26-,27-,28? (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethy 770.48 5317876 BXGC0038929 n.a C42H70O12 ZVTVWDXRNMHGNY-VEMRYNFXSA-N OC[C@@H]1O[C@H](O[C@@H]2C[C@@]3(C)[C@H]([C@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@@H]([C@@H]2[C@@]3(C)CC[C@@H]2C(=C)CCC=C(C)C)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3/t22-,23+,24-,25+,26-,27- 766.49 BXGC0038930 Haemanthamine C17H19NO4 YGPRSGKVLATIHT-BEMMVCDISA-N CO[C@@H]1C=C[C@]23[C@H](C1)N(C[C@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16-,17+/m1/s1 301.13 5281173 CHEMBL1172810 BXGC0038931 ginkgolide J C20H24O10 LMEHVEUFNRJAAV-ZTWLWTJDSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@]13[C@]4(C2)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20+/m1/s1 424.14 102505119 BXGC0038932 Acetosyringone C10H12O4 OJOBTAOGJIWAGB-KERYDJPLSA-N CC(=O)c1cc(OC([3H])([3H])[3H])c(c(c1)OC([3H])([3H])[3H])O InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3/i2T3,3T3 1-[4-hydroxy-3,5-bis(tritritiomethoxy)phenyl]ethanone 196.07 10536340 BXGC0038933 Gypenoside LXXV C42H72O13 YIYRCZFIJNGYOG-CYNMGURNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C3CCC4(C3C(O)CC3C4(C)CCC4C3(C)CCC(C4(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23?,24-,25-,26?,27?,28? (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-trio 784.5 11968552 BXGC0038934 Muricatalicin C35H64O8 BUCMIVANQORDFI-VMKMKWRQSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CC(CCCCCC(CCC(CC1=CC(OC1=O)C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)25-29(37)17-14-12-13-16-28(36)19-20-30(38)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26?,28?,29?,30?,31-,32-,33-,34-/m0/s1 2-methyl-4-[(13S)-2,5,11,13-tetrahydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 612.46 102149674 BXGC0038935 friedelinol C30H52O XCDQFROEGGNAER-VYFOYESCSA-N O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol 428.4 101341 CHEMBL229563 BXGC0038936 Cannabidiol Acid C22H30O4 WVOLTBSCXRRQFR-DLBZAZTESA-N CCCCCc1cc(O)c(c(c1C(=O)O)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid 358.21 160570 50318485 CHEMBL498672 BXGC0038937 ParvifolixanthoneA C28H32O6 UVAAZIOBAWMBHC-UHFFFAOYSA-N CC(=CCc1cc2c(c(c1O)O)oc1c(c2=O)c(O)c(c(c1CC=C(C)C)O)CC=C(C)C)C InChI=1S/C28H32O6/c1-14(2)7-10-17-13-20-25(32)21-24(31)18(11-8-15(3)4)23(30)19(12-9-16(5)6)27(21)34-28(20)26(33)22(17)29/h7-9,13,29-31,33H,10-12H2,1-6H3 1,3,5,6-tetrahydroxy-2,4,7-tris(3-methylbut-2-enyl)xanthen-9-one 464.22 16085273 CHEMBL1254207 BXGC0038938 Leptene B C15H18O3 SJVHIOOUDOGGBU-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2c(c1C=C)OC InChI=1S/C15H18O3/c1-6-10-12(16-4)9-13-11(14(10)17-5)7-8-15(2,3)18-13/h6-9H,1H2,2-5H3 6-ethenyl-5,7-dimethoxy-2,2-dimethylchromene 246.13 5318969 BXGC0038939 n.a C28H35N3O6 IFVZXHLMGGKUOX-GGJAGIFCSA-N CN1C(=O)[C@@]23C[C@@H]4[C@@]1(C[C@]1(C4(C)C)C(=Nc4c1ccc1c4OC=CC(O1)(C)C)O)CN3(=O)CC[C@@]2(C)O InChI=1S/C28H35N3O6/c1-23(2)10-12-36-20-17(37-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31(35)11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-,31-/m0/s1 509.25 BXGC0038940 Panose C18H32O16 OWEGMIWEEQEYGQ-UCFFOQEWSA-N OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 504.17 44630447 BXGC0038941 n.a C41H47NO17 CYMKPLHGMJGZSE-OTYSULNSSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4O)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C41H47NO17/c1-19-20(2)35(48)57-32-30(55-23(5)45)34(58-36(49)25-13-10-9-11-14-25)40(18-52-21(3)43)33(56-24(6)46)29(54-22(4)44)27-31(47)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19-,2 825.28 BXGC0038942 Sotetsuflavone C31H20O10 OIFVLHZEBAXHPM-UHFFFAOYSA-N COc1cc(O)c2c(c1c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)O)oc(cc2=O)c1ccc(cc1)O InChI=1S/C31H20O10/c1-39-26-13-23(38)30-22(37)12-24(14-2-5-16(32)6-3-14)41-31(30)28(26)18-8-15(4-7-19(18)34)25-11-21(36)29-20(35)9-17(33)10-27(29)40-25/h2-13,32-35,38H,1H3 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 552.11 5494868 CHEMBL450522 BXGC0038943 clavatol C10H12O3 AMZNYVFIWCPUAY-UHFFFAOYSA-N CC(=O)c1cc(C)c(c(c1O)C)O InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3 1-(2,4-dihydroxy-3,5-dimethylphenyl)ethanone 180.08 3083634 BXGC0038944 Artemisinol C15H28O KGIBMKUEWBYMCC-UHFFFAOYSA-N OCC(C1CCC(C2C1CC(C)CC2)C)C InChI=1S/C15H28O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h10-16H,4-9H2,1-3H3 2-(4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)propan-1-ol 224.21 5320412 BXGC0038945 Erycibe alkaloid II C10H17NO3 AWNIWHJFGMITKE-VYQDEHIVSA-N CC(=O)O[C@H]1C[C@H]2N([C@@H]1CCC2O)C InChI=1S/C10H17NO3/c1-6(12)14-10-5-8-9(13)4-3-7(10)11(8)2/h7-10,13H,3-5H2,1-2H3/t7-,8-,9?,10+/m1/s1 [(1R,5R,7S)-4-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-7-yl] acetate 199.12 5317195 BXGC0038946 GoshuyuamideII C19H17N3O2 ABJKRFDXAMKDAI-UHFFFAOYSA-N Cn1c(=O)n(CCc2c[nH]c3c2cccc3)c(=O)c2c1cccc2 InChI=1S/C19H17N3O2/c1-21-17-9-5-3-7-15(17)18(23)22(19(21)24)11-10-13-12-20-16-8-4-2-6-14(13)16/h2-9,12,20H,10-11H2,1H3 3-[2-(1H-indol-3-yl)ethyl]-1-methylquinazoline-2,4-dione 319.13 5317828 BXGC0038947 n.a C15H20Br2O2 MALGKLBGBZTMPV-AVNOFRQGSA-N CC/C=C/C[C@@H]([C@@H]1O[C@H]2[C@@H](C1)O[C@@H](C2)C=C=CBr)Br InChI=1S/C15H20Br2O2/c1-2-3-4-7-12(17)13-10-15-14(19-13)9-11(18-15)6-5-8-16/h3-4,6,8,11-15H,2,7,9-10H2,1H3/b4-3+/t5-,11-,12+,13-,14-,15-/m1/s1 389.98 BXGC0038948 Gloriosaol D C45H30O15 GOKWLJPUFBDARA-XNKVDGQYSA-N COc1c(O)cc(c2c1OC(=O)[C@@]12[C@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)/C=C/c1cc(O)cc2c1[C@@]1(C(=O)O2)[C@@H](Oc2c1c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C45H30O15/c1-56-38-30(53)13-22(35-39(38)60-43(55)45(35)37-29(52)15-27(50)18-33(37)58-41(45)20-6-10-24(47)11-7-20)3-2-21-12-25(48)16-31-34(21)44(42(54)59-31)36-28(51)14-26(49)17-32(36)57-40(44)19-4-8-23(46)9-5-19/h2-18,40-41,46-53H,1H3/b3-2+/t40-, (2'R,3R)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-7-methoxy-4-[(E)-2-[(2'S,3S)-4',6,6'-trihydroxy-2'-(4-hydroxyphenyl)-2-oxospiro[1-benzofuran-3,3'-2H-1-benzofuran]-4-yl]ethenyl]spiro[1-benzofuran-3,3'-2H-1-benzofuran]-2-one 810.16 102380006 BXGC0038949 n.a C17H24O5 IQAWVYINTAIBSH-QKAHUKPJSA-N C[C@H](C[C@H](C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)O)OC(=O)C InChI=1S/C17H24O5/c1-9-7-16-14(11(3)17(20)22-16)6-5-13(9)15(19)8-10(2)21-12(4)18/h5,9-10,14-16,19H,3,6-8H2,1-2,4H3/t9-,10+,14+,15+,16-/m0/s1 308.16 BXGC0038950 (24Z)-27-Hydroxy-3-oxo-7,24-tirucalladien-21-al C30H46O3 UUZHOOZHMVXOKR-ZCTSLJNMSA-N O=CC(C1CC[C@]2(C1(C)CCC1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(\CO)/C InChI=1S/C30H46O3/c1-20(18-31)8-7-9-21(19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h8,10,19,21-23,25,31H,7,9,11-18H2,1-6H3/b20-8-/t21?,22?,23?,25?,28-,29?,30-/m1/s1 (Z)-7-hydroxy-6-methyl-2-[(10R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal 454.34 5318310 BXGC0038951 Pinocarveol C10H16O LCYXQUJDODZYIJ-AMDVSUOASA-N C=C1[C@H](O)CC2CC1C2(C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7?,8?,9-/m1/s1 (3R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-ol 152.12 12314318 BXGC0038952 Atracylenolid C15H24O YNLHYEKVZRPZOZ-GNXJLENFSA-N CC1=C[C@@H]2C(CC1)(O)C(=CC[C@@H]2C(C)C)C InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h5,9-10,13-14,16H,6-8H2,1-4H3/t13-,14+,15?/m1/s1 (1R,8aR)-4,7-dimethyl-1-propan-2-yl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-ol 220.18 91750207 BXGC0038953 Farnesol C15H26O CRDAMVZIKSXKFV-GNESMGCMSA-N OC/C=C(/CC/C=C(\CCC=C(C)C)/C)\C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+ (2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol 222.2 1549109 CHEMBL488357 BXGC0038954 papyriogenin A C30H42O4 ZVVPEBOPTVRCNV-VNPBPMLNSA-N OC(=O)[C@]12CC[C@@]3(C(=C2CC(C(=O)C1)(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H42O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-21H,10-17H2,1-7H3,(H,33,34)/t20-,21+,27-,28+,29+,30+/m0/s1 (4aR,6aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12-decahydropicene-4a-carboxylic acid 466.31 3081523 BXGC0038955 Yuehgesin C C17H22O5 ZEJUDJOXRYEYKX-UHFFFAOYSA-N CCOC(C(Cc1c(OC)ccc2c1oc(=O)cc2)O)(C)C InChI=1S/C17H22O5/c1-5-21-17(2,3)14(18)10-12-13(20-4)8-6-11-7-9-15(19)22-16(11)12/h6-9,14,18H,5,10H2,1-4H3 8-(3-ethoxy-2-hydroxy-3-methylbutyl)-7-methoxychromen-2-one 306.15 5319451 BXGC0038956 n.a C7H10O3 QKBQWVMXPGSNTK-UJURSFKZSA-N CC(=O)[C@@H]1COC(=O)[C@H]1C InChI=1S/C7H10O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6H,3H2,1-2H3/t4-,6+/m0/s1 (3S,4S)-4-acetyl-3-methyloxolan-2-one 142.06 118708002 CHEMBL3315124 BXGC0038957 (24R)-3beta,5,6beta,15alpha-Tetrahydroxy-5alpha-stigmastan-29-oic acid C29H50O6 HEGAQIZAKRFNGS-VWCIBPBZSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2[C@@H](CC[C@@H](C(C)C)CC(=O)O)C)C)C InChI=1S/C29H50O6/c1-16(2)18(12-25(33)34)7-6-17(3)22-14-23(31)26-20-13-24(32)29(35)15-19(30)8-11-28(29,5)21(20)9-10-27(22,26)4/h16-24,26,30-32,35H,6-15H2,1-5H3,(H,33,34)/t17-,18-,19+,20-,21+,22-,23+,24-,26-,27-,28-,29+/m1/s1 (3R,6R)-3-propan-2-yl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid 494.36 101595750 BXGC0038958 25-O-Methylcimigenoside C36H58O9 LAOCOVISLMUJNC-KVTAVDFCSA-N COC([C@@H]1O[C@@]23OC1C[C@H](C2[C@@]1([C@]([C@H]3O)(C)C2CCC3C4(C2(CC1)C4)CC[C@@H](C3(C)C)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C)C)(C)C InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20?,21?,22?,23+,24+,25-,26?,27-,28-,29-,32-,33-,34 634.41 11856241 BXGC0038959 n.a C29H36O11 RBGYXAFWYMVSEF-CWXFUPFGSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)[C@@H]4[C@H](C[C@H]3C(O2)(C)C)O)O[C@H]1[C@@H]([C@H]6[C@H](C5=O)C)OC(=O)[C@]1(C)O)C InChI=1S/C29H36O11/c1-11-16-18-22(26(5,35)23(34)36-18)39-29-19(16)25(4,20(11)32)6-7-27(40-29)10-28-13(8-12(30)17(27)21(29)33)24(2,3)37-14(28)9-15(31)38-28/h11-14,16-19,22,30,35H,6-10H2,1-5H3/t11-,12+,13+,14-,16-,17+,18-,19+,22+,25+,26-,27+,28-,29+/m1/s1 560.23 BXGC0038960 Damnacanthol C16H12O5 ASFZQCLAQPBWDN-UHFFFAOYSA-N COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O InChI=1S/C16H12O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-6,17-18H,7H2,1H3 3-hydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione 284.07 160474 CHEMBL522932 BXGC0038961 Yunnacoronarin D C20H26O3 WXFNTSIVLQOLIB-CMJFGQFFSA-N OCC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C InChI=1S/C20H26O3/c1-19(2)8-4-9-20(3)16(6-5-14-7-10-23-13-14)15(12-21)11-17(22)18(19)20/h5-7,10-11,13,16,18,21H,4,8-9,12H2,1-3H3/b6-5+/t16-,18-,20+/m0/s1 (4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one 314.19 12187321 CHEMBL511204 BXGC0038962 Platainoside F C31H40O16 MTKGYCQUEWGDQW-DHWMEINUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)34)9-10-43-30-28(40)29(47-31-27(39)26(38)24(36)21(13-32)45-31)25(37)22(46-30)14-44-23(35)8-5-15-3-6-17(33)20(12-15)42-2/h3-8,11-12,21-22,24-34,36-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25-,26-,27-,28-,29+,30- [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 668.23 101607230 BXGC0038963 Dichlorvos C4H7Cl2O4P OEBRKCOSUFCWJD-UHFFFAOYSA-N COP(=O)(OC=C(Cl)Cl)OC InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 2,2-dichloroethenyl dimethyl phosphate 219.95 3039 DB11397 50286926 CHEMBL167911 BXGC0038964 3beta,6beta-dihydroxyolean-12-en-28-oic acid C30H48O4 KLHSKTMVSOWVLD-WPDRYGPBSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H](CC3)O)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 12443148 CHEMBL486807 BXGC0038965 n.a C24H32O7 BLNMCUVQEWIYBJ-MUNUTPGCSA-N CC(=O)OC1=C([C@H](COC(=O)C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC([C@@H]1C[C@H]2O)(C)C InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(28)18-15(27)10-16-23(4,5)8-7-9-24(16,6)19(18)21(29)22(17)31-14(3)26/h12,15-16,27H,7-11H2,1-6H3/t12-,15+,16-,24-/m0/s1 432.21 BXGC0038966 delta-Elemene C15H24 MXDMETWAEGIFOE-GJZGRUSLSA-N C=C[C@@]1(C)CCC(=C[C@H]1C(=C)C)C(C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15-/m0/s1 (3S,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene 204.19 12004383 BXGC0038967 CARNOSALDEHYDE C20H28O3 RCVGXYUBWJMZTF-MGPUTAFESA-N O=C[C@@]12CCCC([C@@H]2CCc2c1c(O)c(c(c2)C(C)C)O)(C)C InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-15-19(3,4)8-5-9-20(15,11-21)16(13)18(23)17(14)22/h10-12,15,22-23H,5-9H2,1-4H3/t15-,20+/m0/s1 (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde 316.2 71712255 CHEMBL2376099 BXGC0038968 Petrovin B C15H24O2 SDWGOFYIBUYAQT-ZNMIVQPWSA-N OCC(=C)[C@]1(O)CC[C@@]2([C@@H](C1)C(=C)CCC2)C InChI=1S/C15H24O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h13,16-17H,1-2,4-10H2,3H3/t13-,14+,15-/m0/s1 (2S,4aR,8aS)-2-(3-hydroxyprop-1-en-2-yl)-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol 236.18 10704987 BXGC0038969 n.a C15H26O2 SFJOMLIUSIKKRA-FMKNKJFCSA-N O[C@@H]1CC[C@]2(C[C@]1(C)CC[C@@H]1[C@@H]2CC1(C)C)O InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12-,14+,15-/m1/s1 238.19 21637404 BXGC0038970 Hymenialdisine C11H10BrN5O2 ATBAETXFFCOZOY-UHFFFAOYSA-N N=C1N=C(C(=C2CCNC(=O)c3c2cc([nH]3)Br)N1)O InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19) 4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one 323 135459971 7491 BXGC0038971 Cimiside F C36H58O10 BUURDKADFQULKG-QBIIUURHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34C(C2(C)C)CCC2[C@@]4(C3)CC[C@]3(C2(C)C(O)C24C3C(C)CC(O2)C(O4)C(O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-17-14-18-27(31(4,5)42)46-36(45-18)26(17)32(6)12-13-35-16-34(35)11-10-22(44-28-25(40)24(39)23(38)19(15-37)43-28)30(2,3)20(34)8-9-21(35)33(32,7)29(36)41/h17-29,37-42H,8-16H2,1-7H3/t17?,18?,19-,20?,21?,22+,23-,24+,25-,26?,27?,28+,29?,32 650.4 11968353 BXGC0038972 Amyl methyl alcohol C6H14O PFNHSEQQEPMLNI-LURJTMIESA-N CCC[C@@H](CO)C InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3/t6-/m0/s1 (2S)-2-methylpentan-1-ol 102.1 6999993 BXGC0038973 6-Beta-Hydroxy-3-Oxo-Olean-12-En-28-Oic Acid C30H46O4 GBMBQYFNPMVAMS-BOTRXSTOSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-21,23,31H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,23-,27+,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8R,8aR,12aR,14bS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 470.34 44593478 CHEMBL490345 BXGC0038974 Gypenoside XXIV C47H78O18 WYRYXFWCKPVOJW-ZSJPBVOISA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C([C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)O)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H78O18/c1-22(2)8-7-14-47(60,40-37(58)34(55)31(52)25(18-48)61-40)24-11-15-44(5)23(24)9-10-29-45(44,6)16-12-28-43(3,4)30(13-17-46(28,29)21-51)64-42-39(36(57)33(54)27(20-50)63-42)65-41-38(59)35(56)32(53)26(19-49)62-41/h8,21,23-42,48-50,52-60H,7,9 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-[1-hydroxy-5-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hex-4-enyl]-4,4,8,14-tetramethyl-2, 930.52 11968571 BXGC0038975 Rubranin C25H26O4 JBBGZRUAGCHOGS-BELHPYFKSA-N O=C(c1c(O)cc2c3c1OC(C)(C)[C@@H]1[C@H]3C[C@@](O2)(C)CC1)/C=C/c1ccccc1 InChI=1S/C25H26O4/c1-24(2)17-11-12-25(3)14-16(17)21-20(28-25)13-19(27)22(23(21)29-24)18(26)10-9-15-7-5-4-6-8-15/h4-10,13,16-17,27H,11-12,14H2,1-3H3/b10-9+/t16-,17+,25-/m1/s1 390.18 101306880 BXGC0038976 16,23-oxidoalisol B C30H46O4 ZMEUSLGYHAOCDR-AOEPSZKXSA-N O[C@H]1CC2=C3[C@H](C)C[C@H](OC3C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@H]1OC1(C)C InChI=1S/C30H46O4/c1-16-13-19(25-27(4,5)34-25)33-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31H,9-15H2,1-8H3/t16-,18+,19+,20?,21+,24+,25-,28+,29+,30+/m1/s1 470.34 102193015 BXGC0038977 barbatic acid C19H20O7 NMKBRSYSHBPUPY-UHFFFAOYSA-N COc1cc(C)c(c(c1C)O)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23) 2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid 360.12 167666 CHEMBL1902081 BXGC0038978 Sorgoleone-360 C22H32O4 XBZLKENMOXIMDN-AFJQJTPPSA-N CCC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h5-6,8-9,17,24H,3-4,7,10-16H2,1-2H3/b6-5-,9-8- 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11-dienyl]cyclohexa-2,5-diene-1,4-dione 360.23 76308647 CHEMBL2269077 BXGC0038979 Bromodiiodomethane CHBrI2 PTGIGXMFLYACDM-UHFFFAOYSA-N BrC(I)I InChI=1S/CHBrI2/c2-1(3)4/h1H bromo(diiodo)methane 345.74 68408 BXGC0038980 cathinone C9H11NO PUAQLLVFLMYYJJ-UHFFFAOYSA-N CC(C(=O)c1ccccc1)N InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3 2-amino-1-phenylpropan-1-one 149.08 107786 86286 CHEMBL1124 BXGC0038981 Lignan C25H30O8 PEIBIXYUYBVLDS-UHFFFAOYSA-N CCOC(=O)C1C(C)C(=O)c2c(C1c1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC InChI=1S/C25H30O8/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6/h9-13,21-22H,8H2,1-7H3 ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate 458.19 261166 BXGC0038982 2-O-(2,4,6-trihydroxyphenyl)-6,6'-bieckol C42H26O21 YHMKGQNHXHEHMW-UHFFFAOYSA-N Oc1cc(cc(c1)O)Oc1c(cc(c2c1Oc1c(O)cc(c(c1O2)c1c(O)cc(c2c1Oc1c(O)cc(c(c1O2)Oc1cc(O)cc(c1)O)O)O)O)O)Oc1c(O)cc(cc1O)O InChI=1S/C42H26O21/c43-13-1-14(44)4-18(3-13)57-35-26(54)11-27(55)36-41(35)62-33-24(52)9-20(48)30(39(33)60-36)31-21(49)10-25(53)34-40(31)61-37-28(56)12-29(59-32-22(50)7-17(47)8-23(32)51)38(42(37)63-34)58-19-5-15(45)2-16(46)6-19/h1-12,43-56H 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,9-trihydroxy-7-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol 866.1 16132364 BXGC0038983 (+)-(7''s,8S,8'r,8''s)-4,4''-Dihydroxy-3,3',3'',5'-Tetramethoxy-4',8''-Oxy-8,8'-Sesquineolignan-7''-Ol C31H40O8 SXBVVAJDHDRCBF-RIDHQVKPSA-N COc1cc(C[C@H]([C@H](Cc2ccc(c(c2)OC)O)C)C)cc(c1O[C@H]([C@H](c1ccc(c(c1)OC)O)O)C)OC InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20-,30+/m0/s1 4-[(2S,3R)-4-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-2,3-dimethylbutyl]-2-methoxyphenol 540.27 53344595 CHEMBL1812647 BXGC0038984 Ethyl 4-Methoxycinnamate C12H14O3 DHNGCHLFKUPGPX-UHFFFAOYSA-N CCOC(=O)C=Cc1ccc(cc1)OC InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3 ethyl 3-(4-methoxyphenyl)prop-2-enoate 206.09 74728 BXGC0038985 Isoscoparin I C20H28O5 UQAGZQADCUJYDW-YHWIGYDFSA-N O=C[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2[C@@H](O)C[C@H]([C@H]3O)C(=C)C1=O)C InChI=1S/C20H28O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15-,17+,18+,19+,20+/m0/s1 348.19 25195036 CHEMBL563174 BXGC0038986 Leontoside A C35H56O8 QUBNLZCADIYAFW-ATELRAFPSA-N OCC1(C)[C@H](CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21?,22-,23?,24?,25+,26+,27-,28+,31?,32?,33?,34?,35?/m1/s1 (10S)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 604.4 11968923 BXGC0038987 n.a C16H17NO3 GYDQFGKXRASTAT-XHSDSOJGSA-N O[C@@H]1CN2[C@@H]3[C@]1(CC=CC3)c1cc3OCOc3cc1C2 InChI=1S/C16H17NO3/c18-15-8-17-7-10-5-12-13(20-9-19-12)6-11(10)16(15)4-2-1-3-14(16)17/h1-2,5-6,14-15,18H,3-4,7-9H2/t14-,15+,16-/m0/s1 271.12 BXGC0038988 testosterone enanthate C26H40O3 VOCBWIIFXDYGNZ-IXKNJLPQSA-N CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate 400.3 9416 DB13944 CHEMBL1200335 BXGC0038989 28-deoxonimbolide C27H32O6 CWGBIWRWBCYASK-LMHNVORZSA-N COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)CO2 InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1 452.22 14467538 CHEMBL485455 BXGC0038990 colletotrichin C28H42O7 IUNGBSYMDFEAMS-KPRONASWSA-N COC(=O)c1c(C)oc(c(c1=O)C[C@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)CCC(O)(C)C)O)OC InChI=1S/C28H42O7/c1-16-9-10-20-27(5,12-11-21(29)28(20,6)14-13-26(3,4)32)19(16)15-18-23(30)22(24(31)33-7)17(2)35-25(18)34-8/h19-21,29,32H,1,9-15H2,2-8H3/t19-,20-,21-,27-,28+/m0/s1 methyl 5-[[(1S,4aS,5R,6S,8aS)-6-hydroxy-5-(3-hydroxy-3-methylbutyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-6-methoxy-2-methyl-4-oxopyran-3-carboxylate 490.29 93332 CHEMBL456258 BXGC0038991 Selenomethionine C5H11NO2Se RJFAYQIBOAGBLC-BYPYZUCNSA-N C[Se]CC[C@@H](C(=O)O)N InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 (2S)-2-azaniumyl-4-methylselanylbutanoate 197 105024 MSE CHEMBL113178 BXGC0038992 Timosaponin Bii C45H76O19 SORUXVRKWOHYEO-FRUGGTEYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t 920.5 44575945 CHEMBL454275 BXGC0038993 n.a C20H34O DPKKEAURYKNYJG-KBOGCDMKSA-N C[C@H]1CC/C=C(\C)/CC[C@@H]2[C@](/C=C/1)(C)CC[C@H]2C(O)(C)C InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,13,16-18,21H,6,8-10,12,14H2,1-5H3/b13-11+,15-7+/t16-,17+,18-,20-/m0/s1 290.26 BXGC0038994 n.a C14H14O4 JWSJBZCBSHSUDY-GXTWGEPZSA-N O=C1O[C@H]([C@]2(C1=C(C)C(=O)CC2)C)c1ccco1 InChI=1S/C14H14O4/c1-8-9(15)5-6-14(2)11(8)13(16)18-12(14)10-4-3-7-17-10/h3-4,7,12H,5-6H2,1-2H3/t12-,14+/m0/s1 246.09 BXGC0038995 Vinyl propyl carbinol C6H12O BVOSSZSHBZQJOI-LURJTMIESA-N CCC[C@H](C=C)O InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3/t6-/m0/s1 (3R)-hex-1-en-3-ol 100.09 6992421 BXGC0038996 (Z)-Tonghaosu C13H12O2 WTRXKCNFPMTAJV-GHXNOFRVSA-N CC#CC#C/C=C\1/C=CC2(O1)CCCO2 InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7- (2Z)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene 200.08 5352494 BXGC0038997 Physordinose A C34H62O13 VCEVJQODZQDDCZ-GJNRDOBYSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO)O[C@]1(COC(=O)C)O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO InChI=1S/C34H62O13/c1-7-8-9-10-11-12-13-14-15-16-27(38)45-31-30(41-19-22(2)3)28(39)25(17-35)44-33(31)47-34(21-43-24(6)37)32(42-20-23(4)5)29(40)26(18-36)46-34/h22-23,25-26,28-33,35-36,39-40H,7-21H2,1-6H3/t25-,26-,28-,29-,30+,31-,32+,33-,34+/m1/s1 [(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate 678.42 46872008 CHEMBL1171815 BXGC0038998 n.a C14H18O8 QJSRYIULQZEEDD-IACUBPJLSA-N COc1cc(ccc1OC)C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)O InChI=1S/C14H18O8/c1-19-9-4-3-8(5-10(9)20-2)12(16)21-6-14(18)7-22-13(17)11(14)15/h3-5,11,13,15,17-18H,6-7H2,1-2H3/t11-,13+,14+/m0/s1 [(3S,4R,5R)-3,4,5-trihydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate 314.1 71539185 BXGC0038999 4-Carene, cis- C10H16 LGNSZMLHOYDATP-YIZRAAEISA-N C[C@H]1C=C[C@@H]2[C@H](C1)C2(C)C InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8+,9-/m0/s1 (1S,3R,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-4-ene 136.13 16211586 BXGC0039000 n.a C17H13Cl3O5 HEZSUFJPGFDKIG-UHFFFAOYSA-N COc1c(Cl)c(C)c2c(c1Cl)OC(=O)c1c(O2)cc(c(c1C)Cl)OC InChI=1S/C17H13Cl3O5/c1-6-10-8(5-9(22-3)11(6)18)24-14-7(2)12(19)15(23-4)13(20)16(14)25-17(10)21/h5H,1-4H3 401.98 138756190 BXGC0039001 2,6,10,15-TETRAMETHYLHEPTADECANE C21H44 ZZEQNXPBKOFTBG-UHFFFAOYSA-N CCC(CCCCC(CCCC(CCCC(C)C)C)C)C InChI=1S/C21H44/c1-7-19(4)13-8-9-14-20(5)16-11-17-21(6)15-10-12-18(2)3/h18-21H,7-17H2,1-6H3 2,6,10,15-tetramethylheptadecane 296.34 41209 BXGC0039002 Massoniresinol C20H24O8 ZTWZAVCISGQPJH-AQNXPRMDSA-N COc1cc(ccc1O)C[C@@]1(O)CO[C@@H]([C@@]1(O)CO)c1ccc(c(c1)OC)O InChI=1S/C20H24O8/c1-26-16-7-12(3-5-14(16)22)9-19(24)11-28-18(20(19,25)10-21)13-4-6-15(23)17(8-13)27-2/h3-8,18,21-25H,9-11H2,1-2H3/t18-,19-,20+/m1/s1 (2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol 392.15 91885243 BXGC0039003 Pingpeimine B C27H45NO6 HMUQUHYFVPYNMA-UHFFFAOYSA-N OC1CCC2(C(C1)C(O)CC1C2CC2(C1(O)CC(C1C2CN2CC(C)CCC2C1(C)O)O)O)C InChI=1S/C27H45NO6/c1-14-4-5-22-25(3,32)23-19(13-28(22)12-14)26(33)10-18-16(27(26,34)11-21(23)31)9-20(30)17-8-15(29)6-7-24(17,18)2/h14-23,29-34H,4-13H2,1-3H3 479.32 5320602 BXGC0039004 2,3-Dimethoxy-1-phenazinecarboxylic acid methyl ester C16H14N2O4 YTVYJJMELVOPAB-UHFFFAOYSA-N COc1cc2nc3ccccc3nc2c(c1OC)C(=O)OC InChI=1S/C16H14N2O4/c1-20-12-8-11-14(13(15(12)21-2)16(19)22-3)18-10-7-5-4-6-9(10)17-11/h4-8H,1-3H3 methyl 2,3-dimethoxyphenazine-1-carboxylate 298.1 21856883 BXGC0039005 Shegansu B C30H26O8 JZRNLEJUOUYRLZ-ZEALOZJZSA-N COc1cc(/C=C/c2cc(O)cc(c2)O)cc2c1O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)OC)O InChI=1S/C30H26O8/c1-36-26-13-18(5-6-25(26)35)29-28(19-11-22(33)15-23(34)12-19)24-9-17(10-27(37-2)30(24)38-29)4-3-16-7-20(31)14-21(32)8-16/h3-15,28-29,31-35H,1-2H3/b4-3+/t28-,29+/m0/s1 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol 514.16 10601899 BXGC0039006 n.a C26H24O14 JFZGELASTHTLTI-DMRYIZGCSA-O OC[C@H]1O[C@@H](Oc2c([o+]c3c4c2c(=CO)c(=O)oc4cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28,31-33H,8H2,1-2H3,(H2-,27,29,30,34)/p+1/t16-,20-,21+,22-,26+/m1/s1 562.13 BXGC0039007 Ajugol C15H24O9 OUJVIWOUXFHELC-ZDSSIQEISA-N OC[C@]1(O)O[C@H](OC2OC=C[C@H]3[C@@H]2[C@@](C)(O)CC3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O9/c1-14(20)4-2-7-3-5-22-12(8(7)14)23-13-10(18)9(17)11(19)15(21,6-16)24-13/h3,5,7-13,16-21H,2,4,6H2,1H3/t7-,8-,9+,10+,11-,12?,13-,14-,15-/m0/s1 (2S,3S,4R,5R,6S)-6-[[(4aS,7S,7aR)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 348.14 6452750 BXGC0039008 rivulalactone C12H18O3 INZNWRIFLOKNQB-MZQLCRGXSA-N O=C1O[C@@]23[C@@]([C@@H]1CC2)(C)[C@@H](C)CC[C@H]3O InChI=1S/C12H18O3/c1-7-3-4-9(13)12-6-5-8(10(14)15-12)11(7,12)2/h7-9,13H,3-6H2,1-2H3/t7-,8+,9+,11-,12-/m0/s1 210.13 10656064 CHEMBL505527 BXGC0039009 Gypenoside LXXVI C36H62O9 LXXFDFNZMAGSJN-NTKQMGMFSA-N OC[C@H]1O[C@@H](OC(C2CCC3(C2C(O)CC2C3(C)CCC3C2(CO)CCC(C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-20(2)9-8-13-35(7,45-31-30(43)29(42)28(41)23(18-37)44-31)21-10-14-34(6)27(21)22(39)17-25-33(34,5)15-11-24-32(3,4)26(40)12-16-36(24,25)19-38/h9,21-31,37-43H,8,10-19H2,1-7H3/t21?,22?,23-,24?,25?,26?,27?,28-,29+,30-,31+,33?,34?,35?,36?/m1 (2S,3R,4S,5S,6R)-2-[2-[3,12-dihydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 638.44 11968553 BXGC0039010 n.a C31H52O2 MLFJKLDXLNGGBA-FZNWAETBSA-N CC([C@]1(C)OC[C@](C1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C31H52O2/c1-20(2)31(9)18-27(5,19-33-31)21-12-16-29(7)22(21)10-11-24-28(6)15-14-25(32)26(3,4)23(28)13-17-30(24,29)8/h20-24H,10-19H2,1-9H3/t21-,22+,23-,24+,27+,28-,29+,30+,31+/m0/s1 456.4 BXGC0039011 Epiaschantin C22H24O7 ONDWGDNAFRAXCN-HMRZPLOASA-N COc1cc(cc(c1OC)OC)[C@@H]1OCC2C1COC2c1ccc2c(c1)OCO2 InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14?,15?,20?,21-/m0/s1 5-[(6R)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole 400.15 374872 BXGC0039012 n.a C33H40O15 TZJALUIVHRYQQB-VLOMXLSTSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+ 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 676.24 99647392 BXGC0039013 n.a C21H28O7 OZFCLAKIBWLJPK-OCWMMRLVSA-N OCCC[C@H]1[C@]2(C)C[C@H](OC(=O)[C@@H]2[C@@H]2C[C@@]1(C)[C@H](O2)C(=O)OC)c1cocc1 InChI=1S/C21H28O7/c1-20-9-13(12-6-8-26-11-12)28-18(23)16(20)14-10-21(2,15(20)5-4-7-22)17(27-14)19(24)25-3/h6,8,11,13-17,22H,4-5,7,9-10H2,1-3H3/t13-,14-,15-,16-,17+,20-,21+/m0/s1 392.18 11090466 BXGC0039014 2alpha,6beta-Dihydroxybetulic acid C30H48O5 HWFGKGTUJQBDEU-YWZYZHMESA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H]([C@@H](C3)O)O)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C(=O)O InChI=1S/C30H48O5/c1-16(2)17-10-11-30(25(34)35)13-12-28(6)18(22(17)30)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h17-24,31-33H,1,8-15H2,2-7H3,(H,34,35)/t17-,18+,19+,20+,21+,22+,23-,24-,27+,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7R,7aR,9R,10R,11aR,11bR,13aR,13bR)-7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 488.35 9982971 CHEMBL515706 BXGC0039015 6'''-Sinapoylspinosin C39H42O19 BFWPTYMTWQBGHH-HBUIBRSASA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C39H42O19/c1-51-21-13-22-28(19(42)12-20(55-22)17-5-7-18(41)8-6-17)33(47)29(21)37-38(35(49)31(45)25(14-40)56-37)58-39-36(50)34(48)32(46)26(57-39)15-54-27(43)9-4-16-10-23(52-2)30(44)24(11-16)53-3/h4-13,25-26,31-32,34-41,44-50H,14-15H2,1-3H3/b9-4+/t [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 814.23 101616450 BXGC0039016 n.a C19H27NO ABSLRBKEGBEWJT-ZHEVCFECSA-N C#CC#CC/C=C\CCCCC/C=C/C(=NCC(C)C)O InChI=1S/C19H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18(2)3/h1,8-9,15-16,18H,7,10-14,17H2,2-3H3,(H,20,21)/b9-8-,16-15+ (2E,9Z)-N-(2-methylpropyl)pentadeca-2,9-dien-12,14-diynamide 285.21 14259840 BXGC0039017 28-Nor-Urs-12-Ene-3Beta,17Beta-Diol C29H48O2 OHURLQYFJBUGGV-SQPCZADNSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)O InChI=1S/C29H48O2/c1-18-10-15-29(31)17-16-27(6)20(24(29)19(18)2)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h8,18-19,21-24,30-31H,9-17H2,1-7H3/t18-,19+,21+,22-,23+,24+,26+,27-,28-,29+/m1/s1 (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8a-diol 428.37 21580512 CHEMBL497269 BXGC0039018 Typhaneoside C34H42O20 POMAQDQEVHXLGT-AXQFTUBYSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O)O InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20 3-[(3S,4R,5R,6S)-4,5-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 770.23 92131253 BXGC0039019 Harmol C12H10N2O LBBJNGFCXDOYMQ-UHFFFAOYSA-N O=c1ccc2c(c1)[nH]c1c2cc[nH]c1C InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one 198.08 68094 CHEMBL486817 BXGC0039020 gamma-Costol C15H24O ITRHZWKEZJYJQO-UKRRQHHQSA-N OCC(=C)[C@@H]1CC[C@@]2(C(=C(C)CCC2)C1)C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13,16H,2,4-10H2,1,3H3/t13-,15-/m1/s1 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-en-1-ol 220.18 91730038 BXGC0039021 n.a C31H36O9 LSZJDNYREMWISO-VIFWJTKLSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C InChI=1S/C31H36O9/c1-8-29(6)15-20(40-26(35)19-12-10-9-11-13-19)24-30(7)16-21(38-17(2)32)25(34)28(4,5)22(30)14-23(39-18(3)33)31(24,37)27(29)36/h8-13,16,20,22-24,37H,1,14-15H2,2-7H3/t20-,22+,23-,24+,29+,30+,31+/m1/s1 552.24 BXGC0039022 Cryptochinone C C18H18O5 CEQRNWQUBHZVDF-MTKHPJAWSA-N CO[C@H]1CC2=C([C@@H]3[C@H]1OC(=O)C3)C(=O)C[C@H](O2)c1ccccc1 InChI=1S/C18H18O5/c1-21-15-9-14-17(11-7-16(20)23-18(11)15)12(19)8-13(22-14)10-5-3-2-4-6-10/h2-6,11,13,15,18H,7-9H2,1H3/t11-,13+,15+,18-/m1/s1 (3aR,4S,7S,9bR)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione 314.12 46939685 CHEMBL1223742 BXGC0039023 3-chlorobenzoic acid C7H5ClO2 LULAYUGMBFYYEX-UHFFFAOYSA-N Clc1cccc(c1)C(=O)O InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10) 3-chlorobenzoic acid 156 447 3BZ 50405324 CHEMBL20563 BXGC0039024 formononetin C16H12O4 HKQYGTCOTHHOMP-OPOMHRLSSA-N COc1ccc(cc1)[13c]1coc2c([13c]1=O)ccc([13cH]2)O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/i8+1,14+1,16+1 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one 268.07 10378473 BXGC0039025 n.a C66H102ClN13O19 JTGKDTRWYWFPLP-BOSFSHHLSA-N COC[C@H]1N=C(O)[C@H](N=C([C@H]([C@H]([C@H](C(=N)O)C)C)N=C([C@H]([C@@H](N)C)N=C(/C(=C/C)/N=C(CN=C([C@@H]([C@H](/C=C\C(=C\[C@@H](CC)C)\C)O)C)O)O)O)O)O)[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](N=C([C@@H](N(C(=O)[C@@H](N=C(CN=C1O)O)C)C)[C@H](O)C)O)[C@@H]( InChI=1S/C66H102ClN13O19/c1-16-32(5)26-33(6)18-23-46(83)36(9)57(87)70-29-48(85)73-43(17-2)59(89)76-50(37(10)68)61(91)75-49(34(7)35(8)56(69)86)60(90)77-51-54(31(3)4)99-66(96)45-27-41(67)24-25-80(45)65(95)52(55(98-15)40-19-21-42(82)22-20-40)78-63(93)53(39(1 1415.71 BXGC0039026 Cicutoxin C17H22O2 FQVNSJQTSOVRKZ-JNRDBWBESA-N CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1 (8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol 258.16 25265910 CHEMBL140367 BXGC0039027 (1R)-p-Mentha-3-ene-1-ol C10H18O XJWZDXFFNOMMTD-JTQLQIEISA-N CC(C1=CC[C@](CC1)(C)O)C InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1 (1R)-1-methyl-4-propan-2-ylcyclohex-3-en-1-ol 154.14 12443330 BXGC0039028 Cryptophycin 26 C35H45ClN2O8 JVTODUXHSHCQOJ-VYCCHRMBSA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)C[C@@H](C[C@@H]([C@@H](/C=C/c2ccccc2)C)O)OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C InChI=1S/C35H45ClN2O8/c1-21(2)15-31-35(43)45-26(18-29(39)22(3)11-12-24-9-7-6-8-10-24)19-32(40)38-28(33(41)37-20-23(4)34(42)46-31)17-25-13-14-30(44-5)27(36)16-25/h6-14,16,21-23,26,28-29,31,39H,15,17-20H2,1-5H3,(H,37,41)(H,38,40)/b12-11+/t22-,23-,26-,28-,29 (3S,6R,10R,14R)-10-[(3-chloro-4-methoxyphenyl)methyl]-14-[(E,2S,3R)-2-hydroxy-3-methyl-5-phenylpent-4-enyl]-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclotetradecane-2,5,9,12-tetrone 656.29 10794404 BXGC0039029 n.a C18H18O4 WSDGCFPVOKQCPI-MDZDMXLPSA-N COC1=CC(=O)C(=C(C1(C)C)O)C(=O)/C=C/c1ccccc1 InChI=1S/C18H18O4/c1-18(2)15(22-3)11-14(20)16(17(18)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,21H,1-3H3/b10-9+ 298.12 BXGC0039030 5-methylmellein C11H12O3 YETSBBYQOFXYGV-SSDOTTSWSA-N C[C@H]1OC(=O)c2c(C1)c(C)ccc2O InChI=1S/C11H12O3/c1-6-3-4-9(12)10-8(6)5-7(2)14-11(10)13/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1 (3R)-8-hydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one 192.08 14807789 CHEMBL461985 BXGC0039031 n.a C7H9N5O SUQCEMFRQRUHPN-FPLPWBNLSA-N Cn1c(=N)n(C)c2c(c1=O)nc[nH]2 InChI=1S/C7H9N5O/c1-11-5-4(9-3-10-5)6(13)12(2)7(11)8/h3,8H,1-2H3,(H,9,10)/b8-7- 179.08 BXGC0039032 Glutamic Acid C5H9NO4 WHUUTDBJXJRKMK-UHFFFAOYSA-L [O-]C(=O)CCC(C(=O)[O-])N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2 2-aminopentanedioate 145.04 5128032 50013055 BXGC0039033 Pisumflavonoside II C48H56O29 CSCMWYBIYIPMJK-UUIZSRIASA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H56O29/c49-12-24-30(57)35(62)39(66)45(71-24)69-19-10-22(55)29-23(11-19)70-41(17-4-7-20(53)21(54)9-17)42(34(29)61)75-47-44(38(65)32(59)25(13-50)72-47)77-48-43(37(64)31(58)26(14-51)73-48)76-46-40(67)36(63)33(60)27(74-46)15-68-28(56)8-3-16-1-5-18 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxym 1096.29 11007671 BXGC0039034 n.a C30H53N5O7 DSWZWPQYGALTJZ-REQDVVOUSA-N CCCC[C@@H]([C@H]1CC(=NCC(=N[C@@H](C(C)C)C(=N[C@@H](C(=N[C@H](C(=N[C@H](C(=O)O1)C(C)C)O)C)O)CC(C)C)O)O)O)C InChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19-,20-,21+,22+,25-,26-/m0/s1 595.39 BXGC0039035 Oxane-2,3,4,5-Tetrol C5H10O5 SRBFZHDQGSBBOR-UHFFFAOYSA-N OC1COC(C(C1O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 oxane-2,3,4,5-tetrol 150.05 229 CHEMBL14343 BXGC0039036 (13R)-Pimara-8(14),15-diene-1alpha,11alpha-diol C20H32O2 XSFKYBKBHXNLJA-ASZLNGMRSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2C(=C1)CC[C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C InChI=1S/C20H32O2/c1-6-19(4)11-13-7-8-15-18(2,3)10-9-16(22)20(15,5)17(13)14(21)12-19/h6,11,14-17,21-22H,1,7-10,12H2,2-5H3/t14-,15+,16+,17-,19-,20-/m1/s1 (4S,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,5-diol 304.24 11536804 CHEMBL465366 BXGC0039037 5-Deoxyabyssinin Ii C21H22O5 GZTDFKLABHOHBU-SFHVURJKSA-N COc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2)O InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-20(25-3)21(13)24)18-11-17(23)16-7-6-15(22)10-19(16)26-18/h4,6-10,18,22,24H,5,11H2,1-3H3/t18-/m0/s1 (2S)-7-hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 354.15 44424649 50212391 CHEMBL229670 BXGC0039038 Songoramine C22H29NO3 YSSPOBAEOOLGAT-KXMRFWLFSA-N CCN1[C@@H]2[C@@H]3C[C@H]4[C@@]2([C@H]2OC1[C@]4(C)CC2)[C@H]1[C@@]23C[C@H](C(=C)[C@H]2O)C(=O)C1 InChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11-,12+,14-,15-,16+,17-,18-,19?,20-,21+,22+/m1/s1 355.21 100930478 BXGC0039039 4-[[6-O-[3-(4-Hydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]benzeneacrylic acid C24H24O10 KIUPQVRHLUTCHS-RMYWVIGVSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H24O10/c25-16-7-1-14(2-8-16)6-12-20(28)32-13-18-21(29)22(30)23(31)24(34-18)33-17-9-3-15(4-10-17)5-11-19(26)27/h1-12,18,21-25,29-31H,13H2,(H,26,27)/b11-5+,12-6+/t18-,21-,22+,23-,24-/m1/s1 (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoic acid 472.14 15071011 BXGC0039040 28-hydroxymangiferonic acid C30H46O4 JRQCOSMCTGXCGO-BZAQVUAUSA-N OC[C@]1(C)C(=O)CC[C@]23[C@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC/C=C(/C(=O)O)\C)C)C InChI=1S/C30H46O4/c1-19(7-6-8-20(2)25(33)34)21-11-13-28(5)23-10-9-22-26(3,18-31)24(32)12-14-29(22)17-30(23,29)16-15-27(21,28)4/h8,19,21-23,31H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,26+,27-,28+,29-,30+/m1/s1 470.34 45270931 CHEMBL550252 BXGC0039041 Sid506290 C18H17NO2 RUQHCCGMEXXSBD-UHFFFAOYSA-N Oc1cc2[nH]c3c(c2cc1C)cc1c(c3)OC(C=C1)(C)C InChI=1S/C18H17NO2/c1-10-6-12-13-7-11-4-5-18(2,3)21-17(11)9-15(13)19-14(12)8-16(10)20/h4-9,19-20H,1-3H3 2,2,7-trimethyl-10H-pyrano[2,3-b]carbazol-8-ol 279.13 375149 CHEMBL495872 BXGC0039042 n.a C30H50O FSLPMRQHCOLESF-SQBZAPBLSA-N C[C@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@@H]3[C@@]([C@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20-,22-,23-,24-,25+,27+,28-,29-,30+/m0/s1 426.39 BXGC0039043 3-thujol C10H18O DZVXRFMREAADPP-IMSYWVGJSA-N O[C@H]1C[C@]2([C@@H]([C@H]1C)C2)C(C)C InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m1/s1 (1S,3S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 154.14 12304610 CHEMBL3277900 BXGC0039044 curcumenone C15H22O2 HUZJLWLCLJEXEL-JHIQODARSA-N CC(=O)CC[C@@H]1C2[C@@]1(C)CC(=O)C(=C(C)C)C2 InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13?,15+/m1/s1 (6S,7R)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylidenebicyclo[4.1.0]heptan-4-one 234.16 42608155 BXGC0039045 Octadecylradical C18H37 MDLWEBWGXACWGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC[CH2] InChI=1S/C18H37/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1,3-18H2,2H3 octadecane 254.3 172417 BXGC0039046 Digitonin C56H92O29 UVYVLBIGDKGWPX-XJVHMSFUSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4[C@H](O)[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)7 1228.57 6537502 CHEMBL509531 BXGC0039047 Pseudocardatolide C C20H22O5 AAPFBQWCKBJQGL-OHUAYANFSA-N C[C@@H]1[C@H](C)Oc2c([C@@H]1O)c1OC(C)(C)C=Cc1c1c2c(C)cc(=O)o1 InChI=1S/C20H22O5/c1-9-8-13(21)24-17-12-6-7-20(4,5)25-18(12)15-16(22)10(2)11(3)23-19(15)14(9)17/h6-8,10-11,16,22H,1-5H3/t10-,11+,16-/m1/s1 342.15 467236 CHEMBL507953 BXGC0039048 Withalongolide N C33H48O10 GCUKFNAJZUUBSQ-HCGFFNIQSA-N OC[C@H]1O[C@@H](OCC2=C(C)C(=O)O[C@H](C2)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC(=O)C3=C2CC[C@H](C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H48O10/c1-15-17(14-41-32-30(39)29(38)28(37)27(13-34)43-32)10-26(42-31(15)40)16(2)23-6-7-24-21-12-25(36)22-11-18(35)4-5-19(22)20(21)8-9-33(23,24)3/h16,18,20-21,23-24,26-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,18+,20+,21+,23+,24-,26+,27+,28+,29-,30 604.32 56926295 CHEMBL1934466 BXGC0039049 21alpha,30-Dihydroxyfriedelane-3-one C30H50O3 WPCWBPCUYPDUHP-ACTSAFALSA-N OC[C@]1(C)C[C@@H]2[C@@](C[C@H]1O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@H]2CCC(=O)[C@@H]1C)C)C)C InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(19,4)11-10-22-28(21,5)13-15-30(7)23-16-26(3,18-31)24(33)17-25(23,2)12-14-29(22,30)6/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aS,10R,11S,12aR,14aS,14bS)-10-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 458.38 14466315 BXGC0039050 n.a C21H20O9 IXSZNNRKGDOXQI-CRAIPNDOSA-N OC[C@H]1Oc2c(OC)cc3c(c2O[C@@H]1c1cc(OC)c(c(c1)OC)O)oc(=O)cc3 InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-20-14(27-3)6-10-4-5-16(23)29-19(10)21(20)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1 416.11 BXGC0039051 n.a C18H23NO GUJXDSIRNUISDE-GQKSZZGGSA-N C/C=C\C#CC#CCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C18H23NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-5,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4-,13-12+,15-14+ 269.18 BXGC0039052 (diacetoxy-dihydroxy-tetramethyl-[?]yl) benzoate C26H34O9 YICNSWCLBJVXCM-SWHFUDTGSA-N CC(=O)O[C@H]1CC[C@]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@H]([C@H]3OC(=O)C)C(O2)(C)C)(C)O InChI=1S/C26H34O9/c1-14(27)32-17-12-13-24(5,31)26-20(33-15(2)28)18(23(3,4)35-26)19(29)21(25(17,26)6)34-22(30)16-10-8-7-9-11-16/h7-11,17-21,29,31H,12-13H2,1-6H3/t17-,18+,19-,20+,21-,24-,25-,26-/m0/s1 490.22 56677246 CHEMBL1796005 BXGC0039053 Astin A C25H33Cl2N5O7 LOHHRJVRAMTARJ-FKOMMSEQSA-N CC[C@@H]1N=C(O)[C@@H]2[C@H](Cl)[C@@H](CN2C(=O)[C@@H](N=C(C[C@@H](N=C([C@@H](N=C1O)CO)O)c1ccccc1)O)[C@@H](O)C)Cl InChI=1S/C25H33Cl2N5O7/c1-3-15-22(36)30-17(11-33)23(37)29-16(13-7-5-4-6-8-13)9-18(35)31-20(12(2)34)25(39)32-10-14(26)19(27)21(32)24(38)28-15/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,38)(H,29,37)(H,30,36)(H,31,35)/t12-,14+,15-,16+,17-,19+,20-,21-/m0 (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone 585.18 15236158 BXGC0039054 bamipine C19H24N2 VZSXTYKGYWISGQ-UHFFFAOYSA-N CN1CCC(CC1)N(c1ccccc1)Cc1ccccc1 InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3 N-benzyl-1-methyl-N-phenylpiperidin-4-amine 280.19 72075 CHEMBL520400 BXGC0039055 19-(2-furyl)nonadeca-5-ynoic acid C23H36O3 ONOHKAVRSPRSMW-UHFFFAOYSA-N OC(=O)CCCC#CCCCCCCCCCCCCCc1ccco1 InChI=1S/C23H36O3/c24-23(25)20-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-19-17-21-26-22/h17,19,21H,1-9,11,13-16,18,20H2,(H,24,25) 19-(furan-2-yl)nonadec-5-ynoic acid 360.27 11566680 CHEMBL499558 BXGC0039056 Notoginsenoside R4 C60H102O28 RTUMUBQEOSTPHN-VEIIDDJFSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-54-49(78)44(73)40(69)31(85-54)23-80-52-47(76)43(72)39(68)30(84-52)22-79-51-46(75)41(70)36(65)27(19-61)81-51)25-11-16-59(7)35(25)26(64)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)86-55-50(45(74)38(67)29(21- (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,1 1270.66 5320225 BXGC0039057 5-Methylphthalide C9H8O2 BXAHGSPNVLQIJJ-UHFFFAOYSA-N Cc1ccc2c(c1)COC2=O InChI=1S/C9H8O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4H,5H2,1H3 5-methyl-3H-2-benzofuran-1-one 148.05 41013 BXGC0039058 Benzoic acid (1S,2R,4S,5R,6R,7S,9R,12R)-4,5,12-triacetoxy-6-acetoxymethyl-2,10,10-trimethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester C30H38O11 PBBYYGCXAHKQFJ-YLMNRMNTSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)26(39-20(5)34)29(15-36-17(2)31)24(40-27(35)21-11-9-8-10-12-21)14-22-25(38-19(4)33)30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m1/s1 574.24 14414924 50169030 CHEMBL364252 BXGC0039059 alpha-D-glucosamine C6H13NO5 MSWZFWKMSRAUBD-UKFBFLRUSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)N InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1 (2S,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol 179.08 445621 PA1 CHEMBL606759 BXGC0039060 n.a C35H58O6 VWDLOXMZIGUBKM-WIKYZRELSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@]1(C)CC[C@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35-/m1/ 574.42 BXGC0039061 Swartzianin C C15H22O2 RQZGCZIEUZCSMD-PVRXDPTQSA-N O=C1C=C2[C@H]([C@]1(C)O)CC(C[C@@H]1[C@@]2(C)C1)(C)C InChI=1S/C15H22O2/c1-13(2)6-9-7-14(9,3)10-5-12(16)15(4,17)11(10)8-13/h5,9,11,17H,6-8H2,1-4H3/t9-,11+,14+,15-/m0/s1 (1aS,4aR,5S,7bR)-5-hydroxy-3,3,5,7b-tetramethyl-1a,2,4,4a-tetrahydro-1H-cyclopropa[e]azulen-6-one 234.16 10421550 CHEMBL477130 BXGC0039062 caesalpin G C24H34O8 OIUIIYRWDIWMDX-FABYUYBMSA-N CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3c([C@@]2(C)O)cco3)[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CC[C@@H]2O)C InChI=1S/C24H34O8/c1-12(25)31-19-18-15(11-16-14(8-10-30-16)23(18,6)28)22(5)17(27)7-9-21(3,4)24(22,29)20(19)32-13(2)26/h8,10,15,17-20,27-29H,7,9,11H2,1-6H3/t15-,17-,18-,19+,20-,22-,23+,24+/m0/s1 [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5-acetyloxy-1,4a,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate 450.23 101937721 BXGC0039063 3,7-dihydroxychromen-4-one C9H6O4 ZZYLCDXPJISRAD-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)O InChI=1S/C9H6O4/c10-5-1-2-6-8(3-5)13-4-7(11)9(6)12/h1-4,10-11H 3,7-dihydroxychromen-4-one 178.03 57401583 CHEMBL1916189 BXGC0039064 6 beta-galactinol C12H22O11 VCWMRQDBPZKXKG-OKZZUAMSSA-N OC[C@@H]1OC(OC2[C@@H](O)[C@H](O)C([C@@H]([C@@H]2O)O)O)C([C@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3-,4-,5?,6-,7+,8-,9-,10?,11?,12?/m0/s1 (1S,2S,4R,5S)-6-[(4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol 342.12 44629828 BXGC0039065 1-Ethoxyheptane C9H20O UTBWZYCUAYXAKT-UHFFFAOYSA-N CCCCCCCOCC InChI=1S/C9H20O/c1-3-5-6-7-8-9-10-4-2/h3-9H2,1-2H3 1-ethoxyheptane 144.15 519677 BXGC0039066 Capillone C12H12O GHNBEBDYYSVNEK-XPQLPGEHSA-N C/C=C/C=C/C(=O)c1ccccc1 InChI=1S/C12H12O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h2-10H,1H3/b3-2+,10-5+ (2E,4E)-1-phenylhexa-2,4-dien-1-one 172.09 5315675 BXGC0039067 Caryophylla-4,8-dien-5-ol C15H24O CIIYOYPOMGIECX-MCIONIFRSA-N O[C@H]1CCC(=C)[C@@H]2[C@@H](CCC1=C)C(C2)(C)C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-14,16H,1-2,5-9H2,3-4H3/t12-,13-,14+/m1/s1 (1R,5S,9S)-11,11-dimethyl-4,8-dimethylidenebicyclo[7.2.0]undecan-5-ol 220.18 14524924 BXGC0039068 n.a C24H32O7 GLNLLDWNKMPKKF-CLWYNAFRSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C(=O)[C@]1([C@]2(O)CC[C@@H]1C1=COCC=C1)C)O InChI=1S/C24H32O7/c1-21-16(14-3-2-10-31-12-14)6-9-24(21,30)17-5-8-23(29)11-15(26)4-7-22(23,13-25)18(17)19(27)20(21)28/h2-3,12-13,15-19,26-27,29-30H,4-11H2,1H3/t15-,16+,17+,18+,19-,21-,22-,23-,24-/m0/s1 432.21 BXGC0039069 [(1S,6S,7R,7As)-6-Acetyloxy-1-(3-Methylbutanoyloxy)Spiro[6,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Oxirane]-4-Yl]Methyl 3-Methylbutanoate C22H30O8 XLACUABANMZLCJ-KVJIRVJXSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 [(1S,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate 422.19 92275 CHEMBL249657 BXGC0039070 andrographatoside C26H42O9 CIKAITHYAAXIRY-IMBMSQNCSA-N OC/C=C(/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\CO InChI=1S/C26H42O9/c1-15-5-8-19-25(2,17(15)7-6-16(13-28)9-12-27)10-4-11-26(19,3)24(33)35-23-22(32)21(31)20(30)18(14-29)34-23/h9,17-23,27-32H,1,4-8,10-14H2,2-3H3/b16-9-/t17-,18-,19+,20-,21+,22-,23+,25+,26-/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,5R,8aS)-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 498.28 11533372 CHEMBL481261 BXGC0039071 n.a C37H42O8 QALPNMQDVCOSMJ-MEORWDMASA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(/C(=O)O)\C)C5=O)(C)C)C(=O)c2c(c2c1O[C@](C)(CC=C(C)C)C=C2)O)C InChI=1S/C37H42O8/c1-19(2)9-10-24-30-23(13-15-35(8,43-30)14-11-20(3)4)28(38)27-29(39)25-17-22-18-26-34(6,7)45-36(32(22)40,16-12-21(5)33(41)42)37(25,26)44-31(24)27/h9,11-13,15,17,22,26,38H,10,14,16,18H2,1-8H3,(H,41,42)/b21-12+/t22-,26+,35-,36+,37-/m1/s1 614.29 BXGC0039072 Conessimine C23H38N2 PHYSDIZFXRPRAH-XFWYZGLNSA-N CN([C@H]1CC[C@]2(C(=CCC3C2CC[C@]24C3CC[C@@H]4C(NC2)C)C1)C)C InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(25(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-24-15/h5,15,17-21,24H,6-14H2,1-4H3/t15?,17-,18?,19+,20?,21?,22-,23-/m0/s1 342.3 5316036 BXGC0039073 Menthyl acetate C12H22O2 XHXUANMFYXWVNG-ADEWGFFLSA-N C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate 198.16 220674 CHEMBL2236867 BXGC0039074 Phaseolic acid C13H12O8 PMKQSEYPLQIEAY-UHFFFAOYSA-N OC(=O)CC(C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20) 2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid 296.05 4484594 BXGC0039075 n.a C28H34O15 QUQPHWDTPGMPEX-IHAPIEOYSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17+,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 610.19 BXGC0039076 Cimiracemate C C20H20O8 CHXPHFPEBKXQNH-XBXARRHUSA-N COC(c1ccc(c(c1)O)O)C(=O)COC(=O)/C=C/c1ccc(c(c1)O)OC InChI=1S/C20H20O8/c1-26-18-7-3-12(9-16(18)23)4-8-19(25)28-11-17(24)20(27-2)13-5-6-14(21)15(22)10-13/h3-10,20-23H,11H2,1-2H3/b8-4+ [3-(3,4-dihydroxyphenyl)-3-methoxy-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 388.12 5315877 BXGC0039077 Canusesnol B C15H24O4 MDAKMXLLYBUBPC-KAOXEZKKSA-N O=C1C=C[C@@]([C@]2([C@@]1(C)CC[C@H](C2)C(O)(C)C)O)(C)O InChI=1S/C15H24O4/c1-12(2,17)10-5-7-13(3)11(16)6-8-14(4,18)15(13,19)9-10/h6,8,10,17-19H,5,7,9H2,1-4H3/t10-,13+,14-,15+/m1/s1 (4R,4aS,6R,8aR)-4,4a-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydronaphthalen-1-one 268.17 11277186 BXGC0039078 2-Acetoxycaesaldekarine C26H32O8 XOTNHMCJXKGKCN-RPEQPCMISA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C([C@]2([C@@]1(C)c1cc3occc3c(c1CC2)C)O)(C)C InChI=1S/C26H32O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11-12,21-23,30H,8,10H2,1-7H3/t21-,22+,23-,25-,26+/m0/s1 [(1R,2S,3S,4aR,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate 472.21 44584001 CHEMBL463937 BXGC0039079 Taiwaniaflavone C30H18O10 IMKDLTDRZZSWPR-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)O InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)30-26(29(38)28-21(36)9-17(33)11-25(28)40-30)18-7-14(3-6-19(18)34)23-12-22(37)27-20(35)8-16(32)10-24(27)39-23/h1-12,31-36H 3-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 538.09 44456685 50093525 CHEMBL272861 BXGC0039080 Isoacronycine C20H19NO3 ZTKMNYDOFAYRAK-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1c(=O)c1c(n2C)cccc1)(C)C InChI=1S/C20H19NO3/c1-20(2)10-9-13-16(24-20)11-15-17(19(13)23-4)18(22)12-7-5-6-8-14(12)21(15)3/h5-11H,1-4H3 5-methoxy-2,2,11-trimethylpyrano[3,2-b]acridin-6-one 321.14 11381647 BXGC0039081 n.a C20H30O6 LHHUTHDDJUCFLY-NDPAXDDUSA-N O[C@@H]1[C@H]2C(=C)C(=O)[C@]3([C@@H]2O)[C@@H]([C@H]1O)[C@]1(C)CC[C@H](C([C@H]1C[C@H]3O)(C)C)O InChI=1S/C20H30O6/c1-8-12-13(23)14(24)15-19(4)6-5-10(21)18(2,3)9(19)7-11(22)20(15,16(8)25)17(12)26/h9-15,17,21-24,26H,1,5-7H2,2-4H3/t9-,10-,11-,12-,13-,14+,15+,17-,19-,20-/m1/s1 366.2 90670210 CHEMBL3233968 BXGC0039082 24-Methyllophenol C29H50O KLLFGBWPBOBVAC-MWUYWPEYSA-N CC(C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-21,23-25,27,30H,8-17H2,1-7H3/t19?,20-,21+,23-,24+,25+,27+,28-,29+/m1/s1 (3S,4S,5S,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 101614264 BXGC0039083 Pinosylvin C14H12O2 YCVPRTHEGLPYPB-VOTSOKGWSA-N Oc1cc(/C=C/c2ccccc2)cc(c1)O InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ 5-[(E)-2-phenylethenyl]benzene-1,3-diol 212.08 5280457 50045924 CHEMBL101506 BXGC0039084 Melarsonyl potassium C16H14O4 ADRQFDIWPRFKSP-UHFFFAOYSA-N COc1ccc(cc1)C=CC(=O)c1ccc(cc1O)O InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-9-15(18)14-8-5-12(17)10-16(14)19/h2-10,17,19H,1H3 1-(2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one 270.09 166795 BXGC0039085 Dehydro-Alpha-Lapachone C15H12O3 OWFHAMHRUCUSRM-UHFFFAOYSA-N O=C1C2=C(C=CC(O2)(C)C)C(=O)c2c1cccc2 InChI=1S/C15H12O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8H,1-2H3 2,2-dimethylbenzo[g]chromene-5,10-dione 240.08 72734 24786 CHEMBL272253 BXGC0039086 n.a C42H62O14 MSLQEDDNUNSUTK-KPZBKHHPSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2([C@@H](C1=O)O)C)CC[C@](C3=O)(C)c1ccoc1C InChI=1S/C42H62O14/c1-20-26(13-15-50-20)41(5)14-12-27-25(39(41)45)11-10-24-16-29(36(44)40(46)42(24,27)6)54-32-18-30(48-8)37(22(3)52-32)56-34-19-31(49-9)38(23(4)53-34)55-33-17-28(47-7)35(43)21(2)51-33/h10,13,15,21-23,25,27-35,37-38,40,43,46H,11-12,14,16-19 (2R,4aS,4bR,5S,7R,10aR)-5-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahyd 790.41 25232202 BXGC0039087 khrinone A C16H12O6 MPBPGCHGTKVWMR-UHFFFAOYSA-N COc1cc(O)c(cc1O)c1coc2c(c1=O)ccc(c2)O InChI=1S/C16H12O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17-19H,1H3 3-(2,5-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one 300.06 44613666 CHEMBL1080370 BXGC0039088 polygalasaponin XXXII C79H118O38 WZOBMHJVDKLZQM-DBODJKMESA-N COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)OC(=O)[C@@]12CCC( InChI=1S/C79H118O38/c1-32-46(87)49(90)52(93)66(106-32)114-60-57(110-45(86)17-12-35-10-13-36(102-9)14-11-35)34(3)108-69(61(60)115-68-55(96)59(113-70-62(97)79(101,30-82)31-105-70)56(33(2)107-68)111-65-54(95)58(41(85)28-104-65)112-64-51(92)47(88)40(84)27-103 (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methylox 1674.73 101695970 BXGC0039089 n.a C15H12O4 XQVRVLVORPSYNU-YGTTZKIMSA-N CC#CC#C/C=C\1/C=C[C@@]2(O1)OC=C[C@H]2OC(=O)C InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7-/t14-,15+/m1/s1 [(2Z,5S,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate 256.07 92973366 BXGC0039090 Caryocaroside II-1 C42H68O14 XDOWLZLNKGBUOB-NZTKVREBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C42H68O14/c1-37(2)13-15-42(36(51)52)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-35-32(50)33(29(47)24(19-44)54-35)56-34-31(49)30(48)28(46)23(18-43)53-34/h7,22-35,43-50H,8-20H2,1-6H3,(H,51,52)/t22-,23+,24+,25+ (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-t 796.46 44593479 CHEMBL506255 BXGC0039091 1-(3,4,5-Trimethoxyphenyl)Propan-2-Amine C12H19NO3 WGTASENVNYJZBK-UHFFFAOYSA-N COc1cc(CC(N)C)cc(c1OC)OC InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3 1-(3,4,5-trimethoxyphenyl)propan-2-amine 225.14 31016 50005256 CHEMBL30336 BXGC0039092 Kaempferol 3-O-arabinoside C20H18O10 POQICXMTUPVZMX-BQCJVYABSA-N OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20+/m0/s1 3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 418.09 102421333 BXGC0039093 (2S)-5,7,3'-Trihydroxy-4'-Methoxy-8-(3''-Methylbut-2''-Enyl)-Flavonone C21H22O6 MDRKJMLXLVCUIU-IBGZPJMESA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 370.14 14259001 50339151 CHEMBL1689340 BXGC0039094 2-phenylisoquinoline C15H13N SCXBFXGVOQYURB-UHFFFAOYSA-N c1ccc(cc1)N1C=Cc2c(C1)cccc2 InChI=1S/C15H13N/c1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16/h1-11H,12H2 2-phenyl-1H-isoquinoline 207.1 5320529 BXGC0039095 Lutein C40H56O2 KBPHJBAIARWVSC-UHFFFAOYSA-N CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CC(CC1(C)C)O)C)C)C=CC=C(C=CC1C(=CC(CC1(C)C)O)C)C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3 4-[18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.43 181579 BXGC0039096 2-Hydroxy-3-(3-methyl-2-butenyl)-3-cyclopenten-1-one C10H14O2 WPWUOBZPIKDGCB-UHFFFAOYSA-N OC1C(=O)CC=C1CC=C(C)C InChI=1S/C10H14O2/c1-7(2)3-4-8-5-6-9(11)10(8)12/h3,5,10,12H,4,6H2,1-2H3 2-hydroxy-3-(3-methylbut-2-enyl)cyclopent-3-en-1-one 166.1 565242 BXGC0039097 6-(3,3-Dimethylallyl)Seselin C19H20O3 AHNJHIHTDFTTJW-UHFFFAOYSA-N CC(=CCc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2)C InChI=1S/C19H20O3/c1-12(2)5-6-14-11-13-7-8-16(20)21-17(13)15-9-10-19(3,4)22-18(14)15/h5,7-11H,6H2,1-4H3 8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-f]chromen-2-one 296.14 44556806 CHEMBL3426665 BXGC0039098 COCHINCHINONE B C28H32O6 QRQRZDHZRAXLKZ-LICLKQGHSA-N C/C(=C\Cc1c(O)c(O)cc2c1oc1cc(O)c(c(c1c2=O)O)CC=C(C)C)/CCC=C(C)C InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-19-25(31)22(30)13-20-27(33)24-23(34-28(19)20)14-21(29)18(26(24)32)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+ 5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one 464.22 11619632 CHEMBL1173563 BXGC0039099 n.a C13H22O3 NNHZRFWALNMRKS-NOHGZBONSA-N O[C@H]1C[C@H](C)[C@@](C(C1)(C)C)(O)C#C[C@H](O)C InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h9-11,14-16H,7-8H2,1-4H3/t9-,10+,11-,13-/m0/s1 226.16 BXGC0039100 strictinin C27H22O18 FYIJLTSMNXUNLT-CXQFPWCTSA-N O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27+/m1/s1 634.08 73330 CHEMBL504212 BXGC0039101 n.a C20H26O5 GTMCLZNDMPCRDS-NJVWMADFSA-N CC([C@@H]1[C@H](O)C(=O)[C@]2([C@@]1(C)CC[C@@]1(c3c2occ3C(=O)CC1)C)O)C InChI=1S/C20H26O5/c1-10(2)13-15(22)16(23)20(24)17-14-11(9-25-17)12(21)5-6-18(14,3)7-8-19(13,20)4/h9-10,13,15,22,24H,5-8H2,1-4H3/t13-,15+,18-,19+,20+/m1/s1 346.18 BXGC0039102 1-methyl-2-[(Z)-undec-5-enyl]quinolin-4-one C21H29NO JWKBGGZMJGQAIK-FPLPWBNLSA-N CCCCC/C=C\CCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C21H29NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h7-8,12-13,15-17H,3-6,9-11,14H2,1-2H3/b8-7- 1-methyl-2-[(Z)-undec-5-enyl]quinolin-4-one 311.22 5319809 CHEMBL1643834 BXGC0039103 n.a C32H36O11 VDIDGAGEAUSABP-INBMCWIZSA-N COc1cc2c(c(c1OC)OC)c1c(O)c(OC)c(cc1[C@@H]([C@]([C@@H]([C@H]2OC(=O)c1ccccc1)C)(C)O)OC(=O)C)OC InChI=1S/C32H36O11/c1-16-26(43-31(35)18-12-10-9-11-13-18)19-14-22(38-5)28(40-7)29(41-8)24(19)23-20(30(32(16,3)36)42-17(2)33)15-21(37-4)27(39-6)25(23)34/h9-16,26,30,34,36H,1-8H3/t16-,26-,30+,32-/m1/s1 596.23 73345866 CHEMBL2386339 BXGC0039104 3beta-Hydroperoxy-7beta,25-epoxy-D:B-friedooleanane-5-ene C30H48O3 KULQXGKKVLLNHL-YBVHTWAQSA-N OO[C@H]1CC[C@@H]2C(=C[C@H]3[C@H]4[C@@]2(CO3)CC[C@@]2([C@]4(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C InChI=1S/C30H48O3/c1-25(2)10-11-27(5)12-13-29(7)24-21-16-20-19(8-9-23(33-31)26(20,3)4)30(24,18-32-21)15-14-28(29,6)22(27)17-25/h16,19,21-24,31H,8-15,17-18H2,1-7H3/t19-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 456.36 101481671 BXGC0039105 octadecyl chloride C18H37Cl VUQPJRPDRDVQMN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCl InChI=1S/C18H37Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3 1-chlorooctadecane 288.26 18815 CHEMBL3187568 BXGC0039106 n.a C34H65NO4 BGCIWBMYVKHZNX-BQQSKNLHSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O)O InChI=1S/C34H65NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,31-33,36-38H,3-18,21-25,27,29-30H2,1-2H3,(H,35,39)/b20-19+,28-26+/t31-,32-,33-/m1/s1 551.49 BXGC0039107 n.a C19H33NO3 DHAJYQBEQORBKS-DZASIIFFSA-N ON=C1CC[C@H]2[C@@]([C@H]1CC[C@H](CC(=O)O)C)(C)CCCC2(C)C InChI=1S/C19H33NO3/c1-13(12-17(21)22)6-7-14-15(20-23)8-9-16-18(2,3)10-5-11-19(14,16)4/h13-14,16,23H,5-12H2,1-4H3,(H,21,22)/t13-,14+,16-,19+/m1/s1 323.25 BXGC0039108 n.a C58H72O33 KXJWMZLFSIRJLP-QPHIHCDTSA-N OC[C@H]1O[C@@]([C@@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(cc1)O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)/C= InChI=1S/C58H72O33/c1-25(63)79-23-36-49(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)50(87-56-47(76)44(73)48(35(22-62)83-56)86-54-45(74)42(71)39(68)32(19-59)81-54)51(88-55-46(75)43(72)40(69)33(20-60)82-55)57(84-36)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9 1296.4 BXGC0039109 Adenine phosphate C5H5N5.H3O4P CCHNOBQMQBSRHQ-UHFFFAOYSA-N OP(=O)(O)O.Nc1nc[nH]c2c1ncn2 InChI=1S/C5H5N5.H3O4P/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H3,1,2,3,4) phosphoric acid;7H-purin-6-amine 135.05 198277 BXGC0039110 n.a C12H22O11 HIWPGCMGAMJNRG-PLQWJRIRSA-N OC[C@H]1O[C@H](O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6-,7-,8-,9-,10+,11+,12+/m1/s1 342.12 BXGC0039111 n.a C46H74O18 NVUZRGZISKJWEE-HALXFFPSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H]([C@H](O3)OC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C46H74O18/c1-19-9-14-46(64-40(19)56-6)20(2)30-27(63-46)16-26-24-8-7-22-15-23(10-12-44(22,4)25(24)11-13-45(26,30)5)58-43-39(62-41-35(53)33(51)31(49)21(3)57-41)37(55)38(29(18-48)60-43)61-42-36(54)34(52)32(50)28(17-47)59-42/h7,19-21,23-43,47-55H,8-1 914.49 BXGC0039112 (7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan C20H26O7 DBIKJXXBCAHHMC-PMACEKPBSA-N OCCCc1ccc(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m0/s1 (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol 378.17 10691049 CHEMBL1761715 BXGC0039113 (S)-2,7,8-Trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol C28H48O2 QUEDXNHFTDJVIY-VPYPWEPUSA-N C[C@@H](CCC[C@H](CCCC(C)C)C)CCC[C@@]1(C)CCc2c(O1)c(C)c(c(c2)O)C InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m0/s1 (2S)-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol 416.37 73416557 BXGC0039114 n.a C30H46O4 RJIPZJFQEWTNSN-GSXHZGFFSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)C(=O)C1(C)C)C(=O)O InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-23,31H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 470.34 14733614 CHEMBL610061 BXGC0039115 n.a C60H102O28 PFWQCAQPDUBXKO-IGFWGVRVSA-N OC/C(=C/CC[C@@]([C@@H]1CC[C@@]2([C@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O)C)(O[C@H]1O[C@@H](CO[C@H]2O[C@@H] InChI=1S/C60H102O28/c1-24(19-61)10-9-14-60(8,88-54-49(78)44(73)39(68)30(84-54)22-80-52-47(76)42(71)37(66)28(20-62)82-52)26-11-16-59(7)35(26)27(64)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)86-55-50(87-53-48(77)43(72)38(67)29(21-63)83-53)45(74)40(69 1270.66 BXGC0039116 C12H14Br2ClO4P C12H14Br2ClO4P KHQZEDPNQABKFN-XYOKQWHBSA-N CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Br)Br)OCC InChI=1S/C12H14Br2ClO4P/c1-3-17-20(16,18-4-2)19-12(8-15)10-6-5-9(13)7-11(10)14/h5-8H,3-4H2,1-2H3/b12-8+ [(E)-2-chloro-1-(2,4-dibromophenyl)ethenyl] diethyl phosphate 445.87 6445631 BXGC0039117 cimiracemate B C19H18O7 AOAGZRJZUKYLHH-QPJJXVBHSA-N COc1cc(/C=C/C(=O)OCC(=O)Cc2ccc(c(c2)O)O)ccc1O InChI=1S/C19H18O7/c1-25-18-10-12(2-6-16(18)22)4-7-19(24)26-11-14(20)8-13-3-5-15(21)17(23)9-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+ [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 358.11 5315876 BXGC0039118 4-methyl-3H-dithiole C4H6S2 UHYMACQSUPLYEZ-UHFFFAOYSA-N CC1=CSSC1 InChI=1S/C4H6S2/c1-4-2-5-6-3-4/h2H,3H2,1H3 4-methyl-3H-dithiole 117.99 5319597 BXGC0039119 Cedrelanol C15H26O LHYHMMRYTDARSZ-TUVASFSCSA-N CC1=C[C@H]2[C@@H](CC1)[C@@](C)(O)CC[C@@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1 (1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 11990360 BXGC0039120 8-methoxygoniodiol C14H16O4 OGXADNXQFFRXMG-KWCYVHTRSA-N CO[C@@H]([C@H]([C@H]1CC=CC(=O)O1)O)c1ccccc1 InChI=1S/C14H16O4/c1-17-14(10-6-3-2-4-7-10)13(16)11-8-5-9-12(15)18-11/h2-7,9,11,13-14,16H,8H2,1H3/t11-,13+,14-/m1/s1 (2R)-2-[(1S,2R)-1-hydroxy-2-methoxy-2-phenylethyl]-2,3-dihydropyran-6-one 248.1 637248 BXGC0039121 n.a C36H44O4 JZHCROXTKVCDBB-MRPQVICESA-N COc1cc2O[C@](C)(CCC=C(C)C)C=Cc2c(c1C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C)O InChI=1S/C36H44O4/c1-23(2)12-11-20-36(6)21-19-29-30(40-36)22-31(39-7)33(34(29)37)35(38)32-27(17-15-24(3)4)25(5)16-18-28(32)26-13-9-8-10-14-26/h8-10,12-16,19,21-22,27-28,32,37H,11,17-18,20H2,1-7H3/t27-,28+,32-,36-/m1/s1 540.32 BXGC0039122 n.a C20H31ClO6 OWLMTGQNBXLNSO-RGQBNRBVSA-N C[C@@H]([C@@](C(=O)O[C@@H]1CC[C@]2([C@H]([C@]1(C)O)C=C(C(=O)C2)C(O)(C)C)C)(O)C)Cl InChI=1S/C20H31ClO6/c1-11(21)19(5,25)16(23)27-15-7-8-18(4)10-13(22)12(17(2,3)24)9-14(18)20(15,6)26/h9,11,14-15,24-26H,7-8,10H2,1-6H3/t11-,14+,15+,18+,19-,20-/m0/s1 402.18 BXGC0039123 5-Hydroxy-3,6,7,8-tetramethoxyflavone C19H18O7 OIUOWUVXSYPYLM-UHFFFAOYSA-N COc1c(OC)c2oc(c3ccccc3)c(c(=O)c2c(c1OC)O)OC InChI=1S/C19H18O7/c1-22-16-12(20)11-13(21)17(23-2)19(25-4)18(24-3)15(11)26-14(16)10-8-6-5-7-9-10/h5-9,21H,1-4H3 5-hydroxy-3,6,7,8-tetramethoxy-2-phenylchromen-4-one 358.11 44260046 CHEMBL2269545 BXGC0039124 (E)-3,4-Dihydroxy-5-methoxycinnamoyl 6-O-[2-O-[(E)-3,5-dimethoxy-4-hydroxycinnamoyl]-beta-D-glucopyranosyl]-beta-D-glucopyranoside C33H40O19 GKSONHGXTXBVHW-MTOMAFSRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3cc(O)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C33H40O19/c1-45-17-9-14(8-16(35)24(17)38)4-7-23(37)52-32-30(44)28(42)27(41)21(50-32)13-48-33-31(29(43)26(40)20(12-34)49-33)51-22(36)6-5-15-10-18(46-2)25(39)19(11-15)47-3/h4-11,20-21,26-35,38-44H,12-13H2,1-3H3/b6-5+,7-4+/t20-,21-,26-,27-,28+,29+,3 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate 740.22 24827679 BXGC0039125 20,21,22,23-Tetrahydro-23-Oxoazadirone C28H38O5 LXNMRBHGHQWYSQ-PLNCUQKMSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@H]1COC(=O)C1)(C)C=CC(=O)C2(C)C InChI=1S/C28H38O5/c1-16(29)33-23-14-21-25(2,3)22(30)10-12-27(21,5)20-9-11-26(4)18(17-13-24(31)32-15-17)7-8-19(26)28(20,23)6/h8,10,12,17-18,20-21,23H,7,9,11,13-15H2,1-6H3/t17-,18+,20-,21+,23-,26+,27-,28+/m1/s1 [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 454.27 52952011 50090908 CHEMBL1774404 BXGC0039126 n.a C29H50O3 HXXJTQKIPZRZLK-BLEFATOVSA-N CC(=CCC[C@@]([C@H]1CC[C@]2([C@@H]1[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C29H50O3/c1-18(2)9-8-14-29(7,32)20-12-15-28(6)19-10-11-23-26(3,4)24(31)13-16-27(23,5)21(19)17-22(30)25(20)28/h9,19-25,30-32H,8,10-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,25+,27-,28-,29+/m1/s1 446.38 BXGC0039127 Deoxymorellin C33H38O6 VZQQLPACAVHZQT-HMEMLMEYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23+,32+,33-/m1/s1 530.27 11432549 CHEMBL4088075 BXGC0039128 n.a C15H23NO5 GSFPZJQNMMHOQO-VILKCFAHSA-N CNCCc1ccc(cc1)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C15H23NO5/c1-9-12(17)13(18)14(19)15(20-9)21-11-5-3-10(4-6-11)7-8-16-2/h3-6,9,12-19H,7-8H2,1-2H3/t9-,12+,13-,14-,15+/m1/s1 (2R,3R,4R,5R,6S)-2-methyl-6-[4-[2-(methylamino)ethyl]phenoxy]oxane-3,4,5-triol 297.16 20407216 BXGC0039129 Caesalpinin MI C20H30O3 ZSFVRSNKAULQMO-VDHPAURBSA-N O[C@H]1C[C@@]2(O)C(C)(C)CCC[C@@]2([C@@H]2[C@@H]1[C@@H](C)c1ccoc1C2)C InChI=1S/C20H30O3/c1-12-13-6-9-23-16(13)10-14-17(12)15(21)11-20(22)18(2,3)7-5-8-19(14,20)4/h6,9,12,14-15,17,21-22H,5,7-8,10-11H2,1-4H3/t12-,14-,15-,17-,19+,20+/m0/s1 (4aR,6S,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a,6-diol 318.22 11370579 BXGC0039130 Taxayuntin G C28H42O12 WUVMSPNBLYLYRM-ZOAIKBMOSA-N OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](OC(=O)C)[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)O)C)O)C(O)(C)C)C)OC(=O)C InChI=1S/C28H42O12/c1-12-18(34)10-28(26(6,7)36)21(12)23(35)25(40-16(5)33)27(8)20(38-14(3)31)9-19(37-13(2)30)17(11-29)22(27)24(28)39-15(4)32/h17-20,22-25,29,34-36H,9-11H2,1-8H3/t17-,18+,19+,20+,22+,23-,24+,25+,27-,28+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,6,10-triacetyloxy-2,4-dihydroxy-9-(hydroxymethyl)-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-8-yl] acetate 570.27 5321671 CHEMBL514952 BXGC0039131 Methyl (3S,5S)-5-hydroxy-3-(beta-D-glucopyranosyloxy) hexanoate C13H24O9 VYMPNVIBXBAUDP-QEZIXSMGSA-N OC[C@H]1O[C@@H](OC(CC(=O)OC)CC(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H24O9/c1-6(15)3-7(4-9(16)20-2)21-13-12(19)11(18)10(17)8(5-14)22-13/h6-8,10-15,17-19H,3-5H2,1-2H3/t6?,7?,8-,10-,11+,12-,13-/m1/s1 methyl 5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate 324.14 5319679 BXGC0039132 cyanidin C15H10O6.ClH.H2O ROFFNEFHTNKURQ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)[o+]c(c(c2)[O-])c1ccc(c(c1)O)O.O.Cl InChI=1S/C15H10O6.ClH.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;;/h1-6H,(H4-,16,17,18,19,20);1H;1H2 2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol;chloride;hydrate 287.06 6917937 BXGC0039133 n.a C20H30O8 PWSUYVPATIVWCL-TYURWWHESA-N CC(CC(=O)O[C@H]1C[C@@](C)(O)[C@@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@]([C@H]([C@H]3O2)O)(C)O)C InChI=1S/C20H30O8/c1-8(2)6-11(21)26-10-7-18(4,24)20-14(13-12(10)9(3)17(23)27-13)19(5,25)15(22)16(20)28-20/h8-10,12-16,22,24-25H,6-7H2,1-5H3/t9-,10-,12+,13-,14-,15-,16+,18+,19-,20-/m0/s1 398.19 BXGC0039134 n.a C20H28O2 NVXMKMSYGAERCC-VAMGGRTRSA-N OC[C@@]1(C)CCC[C@]2([C@@H]1C=Cc1c2cc(c(c1)C(C)C)O)C InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h6-7,10-11,13,18,21-22H,5,8-9,12H2,1-4H3/t18-,19-,20-/m1/s1 300.21 BXGC0039135 astragaloside A C41H68O14 QMNWISYXSJWHRY-XZFBGSIGSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)C([C@H](C1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25- 784.46 122690 BXGC0039136 Usimine C C23H23NO10 WFFMTGCIAAQCKO-VSZRXASPSA-N OC(=O)CC[C@@H](C(=O)O)/N=C(\C1=C(O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O)/C InChI=1S/C23H23NO10/c1-8-18(29)16(10(3)25)20-17(19(8)30)23(4)13(34-20)7-12(26)15(21(23)31)9(2)24-11(22(32)33)5-6-14(27)28/h7,11,26,29-30H,5-6H2,1-4H3,(H,27,28)(H,32,33)/b24-9-/t11-,23-/m0/s1 473.13 CHEMBL457491 BXGC0039137 3-Hydroxy-2-methoxyxanthone C14H10O4 VVZBRQKEVJGCCA-UHFFFAOYSA-N COc1cc2c(cc1O)oc1c(c2=O)cccc1 InChI=1S/C14H10O4/c1-17-13-6-9-12(7-10(13)15)18-11-5-3-2-4-8(11)14(9)16/h2-7,15H,1H3 3-hydroxy-2-methoxyxanthen-9-one 242.06 5386264 CHEMBL2397763 BXGC0039138 Sanggenon B C33H30O9 GJKQLIDFFREHGO-UHFFFAOYSA-N CC(=CCC12Oc3cc(O)c(c(c3C(=O)C2(O)Oc2c1ccc(c2)O)O)C1=CC2(CC(C1)c1ccc(cc1O2)O)C)C InChI=1S/C33H30O9/c1-16(2)8-9-32-22-7-5-20(35)12-25(22)42-33(32,39)30(38)28-26(41-32)13-23(36)27(29(28)37)18-10-17-14-31(3,15-18)40-24-11-19(34)4-6-21(17)24/h4-8,11-13,15,17,34-37,39H,9-10,14H2,1-3H3 570.19 44559963 50377903 CHEMBL507430 BXGC0039139 n.a C17H25NO4 WDUVFLGBFJGYSE-AUAZTDMMSA-N O=C1O[C@@H]2[C@@]([C@H]1[C@@H]1CC[C@H]3[C@@]1([C@]12OCCN1C3)C)(O)C(C)C InChI=1S/C17H25NO4/c1-9(2)16(20)12-11-5-4-10-8-18-6-7-21-17(18,15(10,11)3)14(16)22-13(12)19/h9-12,14,20H,4-8H2,1-3H3/t10-,11+,12+,14-,15+,16-,17+/m1/s1 307.18 BXGC0039140 n.a C27H31N3O5 MLDRFVIRZQYMDK-CZQHCSHRSA-N CO[C@H]1c2c3ccc4c(c3n(c2C([C@H]2[C@]31N=C(O)[C@@]1(N(C3=O)CCC1)C2)(C)C)O)C=CC(O4)(C)C InChI=1S/C27H31N3O5/c1-24(2)11-9-14-16(35-24)8-7-15-18-20(30(33)19(14)15)25(3,4)17-13-26-10-6-12-29(26)23(32)27(17,21(18)34-5)28-22(26)31/h7-9,11,17,21,33H,6,10,12-13H2,1-5H3,(H,28,31)/t17-,21-,26-,27+/m0/s1 477.23 25180707 BXGC0039141 n.a C17H12O7 NHMQFXVUBRIQLN-UHFFFAOYSA-N CC(=O)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C17H12O7/c1-8(18)23-15-4-9(2-3-11(15)20)14-7-13(22)17-12(21)5-10(19)6-16(17)24-14/h2-7,19-21H,1H3 328.06 BXGC0039142 n.a C45H76O18 FQMSOJMRNXFKPU-WYTOAAPBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H76O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h19-42,46-56H,6-18H2,1-5H3/t19- 904.5 BXGC0039143 Phytol C20H40O BOTWFXYSPFMFNR-NBOAAFDKSA-N OC/C=C(/CCC[C@@H](CCC[C@H](CCCC(C)C)C)C)\C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19+/m0/s1 (E,7R,11S)-3,7,11,15-tetramethylhexadec-2-en-1-ol 296.31 9971827 BXGC0039144 2-Benzyloxyaniline C13H13NO PLPVLSBYYOWFKM-UHFFFAOYSA-N Nc1ccccc1OCc1ccccc1 InChI=1S/C13H13NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2 2-phenylmethoxyaniline 199.1 240548 MJW BXGC0039145 1,5-Dihydroxy-3-Methoxyxanthen-9-One C14H10O5 IQIGECASJMDDMD-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)cccc1O InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3 1,5-dihydroxy-3-methoxyxanthen-9-one 258.05 5281651 50155425 CHEMBL363747 BXGC0039146 n.a C44H74O18 ISFAETRPBLFKQD-SHOSAXBMSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20 890.49 BXGC0039147 Trans-Nerolidyl formate C16H26O2 GJPVEZJRYIBIOD-RVDMUPIBSA-N O=COC(CC/C=C(/CCC=C(C)C)\C)(C=C)C InChI=1S/C16H26O2/c1-6-16(5,18-13-17)12-8-11-15(4)10-7-9-14(2)3/h6,9,11,13H,1,7-8,10,12H2,2-5H3/b15-11+ [(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] formate 250.19 5363406 BXGC0039148 Aquilarixanthone C18H16O11 VQACMSAVDRALKZ-DVXDRPHESA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)c1c(O)c(O)c2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O InChI=1S/C18H16O11/c19-5-1-4-8(2-6(5)20)29-18-9(11(4)22)13(24)10(14(25)16(18)27)17-15(26)12(23)7(21)3-28-17/h1-2,7,12,15,17,19-21,23-27H,3H2/t7-,12+,15-,17+/m1/s1 1,3,4,6,7-pentahydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]xanthen-9-one 408.07 51034839 BXGC0039149 Gymnoside VI C49H62O23 VCCBFXCFLIEPOV-RVDSMONLSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@H]([C@@H]([C@H]2O)O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H62O23/c1-25(2)18-49(48(63)66-23-28-10-15-30(16-11-28)68-46-43(61)40(58)37(55)32(21-51)70-46,72-47-44(62)41(59)38(56)33(71-47)24-65-34(52)17-12-26-6-4-3-5-7-26)19-35(53)64-22-27-8-13-29(14-9-27)67-45-42(60)39(57)36(54)31(20-50)69-45/h3-17,25,3 bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-(2-methylpropyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxybutanedioate 1018.37 11600548 BXGC0039150 2-tert-Butyl-1,4-dimethoxybenzene C12H18O2 ALVJDUNBMKMTDC-UHFFFAOYSA-N COc1ccc(c(c1)C(C)(C)C)OC InChI=1S/C12H18O2/c1-12(2,3)10-8-9(13-4)6-7-11(10)14-5/h6-8H,1-5H3 2-tert-butyl-1,4-dimethoxybenzene 194.13 88792 BXGC0039151 7,4'-Dihydroxy-8-methylflavan C16H16O3 GDHZZZRERDPSTA-UHFFFAOYSA-N Oc1ccc(cc1)C1CCc2c(O1)c(C)c(cc2)O InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3 2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol 256.11 3500619 BXGC0039152 alpha-Patchoulene C15H24 KVQOADNSNSUAJT-UHFFFAOYSA-N CC1CCC23C1CC(C3(C)C)CC=C2C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3 204.19 521710 BXGC0039153 N-Acetylneuraminic Acid C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1N=C(O)C)O)C(=O)O)O)O InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1 (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid 309.11 445063 DB04265 SLB 50063302 CHEMBL165084 BXGC0039154 n.a C17H24O5 JMZJOSBAVGUGNR-YJVNDXDRSA-N CC(=O)O[C@H]1CC(=O)[C@@]2([C@@H]1[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C(=O)O1)C)C InChI=1S/C17H24O5/c1-8-5-12-11(9(2)16(20)22-12)7-17(4)14(19)6-13(15(8)17)21-10(3)18/h8-9,11-13,15H,5-7H2,1-4H3/t8-,9-,11+,12+,13-,15+,17+/m0/s1 308.16 BXGC0039155 Acrostalic acid C16H24O4 PWMWTNKJRHUMOB-OJDYBEQGSA-N OC(=O)C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C16H24O4/c1-10-5-6-12-15(2,11(10)9-13(17)18)7-4-8-16(12,3)14(19)20/h11-12H,1,4-9H2,2-3H3,(H,17,18)(H,19,20)/t11-,12+,15+,16-/m0/s1 (1S,4aR,5S,8aR)-5-(carboxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 280.17 101281322 BXGC0039156 5-[(E)-1-Tetradecenyl]-1,3-benzodioxole C21H32O2 BEOIDMITODJMIC-BUHFOSPRSA-N CCCCCCCCCCCC/C=C/c1ccc2c(c1)OCO2 InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20-21(17-19)23-18-22-20/h13-17H,2-12,18H2,1H3/b14-13+ 5-[(E)-tetradec-1-enyl]-1,3-benzodioxole 316.24 5319627 BXGC0039157 Rabdokunmin B C20H30O4 QOCQIGXDJNSEGM-DTMCMCHMSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C20H30O4/c1-11-15-12(22)9-14-19(3)7-4-6-18(2,10-21)13(19)5-8-20(14,16(11)23)17(15)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,17+,18+,19+,20+/m0/s1 334.21 14563760 CHEMBL3233980 BXGC0039158 lanatoside C C49H76O20 JAYAGJDXJIDEKI-KQCMAGRXSA-N OCC1OC(O[C@@H]2C(C)OC(C[C@H]2OC(=O)C)O[C@H]2[C@H](O)CC(OC2C)O[C@H]2[C@H](O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CC(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23, [(3R,4R)-6-[(3S,4R)-6-[(3S,4R)-6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(3S,4R 984.49 6419890 BXGC0039159 selenocystathionine C7H14N2O4Se ZNWYDQPOUQRDLY-UHFFFAOYSA-N NC(C(=O)O)CC[Se]CC(C(=O)O)N InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) 2-amino-4-(2-amino-2-carboxyethyl)selanylbutanoic acid 270.01 98223 BXGC0039160 2-Hydroxyfissinolide C29H36O9 XVICTUZGWSSFJE-ZYFLPPHXSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O InChI=1S/C29H36O9/c1-15(30)37-25-26(2,3)20(12-21(31)35-6)28(5)18-7-9-27(4)19(17(18)13-29(25,34)24(28)33)11-22(32)38-23(27)16-8-10-36-14-16/h8,10,14,18,20,23,25,34H,7,9,11-13H2,1-6H3/t18-,20-,23-,25-,27+,28+,29-/m0/s1 528.24 21596315 CHEMBL1808137 BXGC0039161 Denthyrsinol C30H22O6 DDBFZEMERBDKII-UHFFFAOYSA-N COc1cc(O)c(c2c1c1c(O)cccc1cc2)c1ccc(c2c1ccc1c2c(OC)cc(c1)O)O InChI=1S/C30H22O6/c1-35-24-13-17(31)12-16-7-8-19-18(10-11-22(33)29(19)27(16)24)28-20-9-6-15-4-3-5-21(32)26(15)30(20)25(36-2)14-23(28)34/h3-14,31-34H,1-2H3 1-(4,7-dihydroxy-5-methoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,5-diol 478.14 11477116 CHEMBL3985369 BXGC0039162 n.a C50H82O17 HUWGJMPWQLVCQI-SREDXHHWSA-N CCCCO[C@@H]1O[C@@H](C[C@@]1(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C=O)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)C=C(C)C InChI=1S/C50H82O17/c1-9-10-19-60-45-50(59,21-27(64-45)20-25(2)3)29-13-16-47(7)28(29)11-12-33-48(47,8)17-14-32-46(5,6)34(15-18-49(32,33)24-51)65-44-41(67-43-39(58)37(56)35(54)26(4)63-43)40(31(53)23-62-44)66-42-38(57)36(55)30(52)22-61-42/h20,24,26-45,52-59H 954.56 BXGC0039163 n.a C19H18O8 KJOLOVQCXHKMJG-UHFFFAOYSA-N COc1ccc(cc1c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)O)O InChI=1S/C19H18O8/c1-23-11-6-5-9(20)7-10(11)17-19(26-4)16(22)14-12(27-17)8-13(24-2)15(21)18(14)25-3/h5-8,20-21H,1-4H3 374.1 BXGC0039164 taraxasterol C30H50O XWMMEBCFHUKHEX-ZJJHUPNDSA-N C=C1CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 (3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol 426.39 115250 BXGC0039165 Grandiamide B C18H24N2O2 GPJALRVYVIPYKC-DYTZXZOESA-N C/C=C(/C(=NCCCCN=C(/C=C/c1ccccc1)O)O)\C InChI=1S/C18H24N2O2/c1-3-15(2)18(22)20-14-8-7-13-19-17(21)12-11-16-9-5-4-6-10-16/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,19,21)(H,20,22)/b12-11+,15-3+ (E)-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]but-2-enamide 300.18 11722349 BXGC0039166 Wilfordine C43H49NO19 XQDBHSNYTFRCNJ-UDTLMCMUSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@](C(=O)O3)(C)O)(C)O InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2, 883.29 14313856 CHEMBL525628 BXGC0039167 friedelinol C30H52O XCDQFROEGGNAER-PFOIMGGJSA-N O[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 (3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol 428.4 119242 CHEMBL464649 BXGC0039168 phosphorylethanolamine C2H8NO4P SUHOOTKUPISOBE-UHFFFAOYSA-N NCCOP(=O)(O)O InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) 2-azaniumylethyl hydrogen phosphate 141.02 1015 DB01738 OPE 50281572 CHEMBL146972 BXGC0039169 n.a C4H2Br3ClO UQCVAWUJHGLVKU-ROFOPDMZSA-N Br/C=C(\C(=O)[C@H](Br)Cl)/Br InChI=1S/C4H2Br3ClO/c5-1-2(6)3(9)4(7)8/h1,4H/b2-1+/t4-/m1/s1 337.73 BXGC0039170 Guayarol C20H22O6 OIFFJDGSLVHPCW-LSDHHAIUSA-N COc1cc(ccc1OC)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)O)O InChI=1S/C20H22O6/c1-24-18-6-4-13(10-19(18)25-2)8-15-14(11-26-20(15)23)7-12-3-5-16(21)17(22)9-12/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 (3R,4R)-4-[(3,4-dihydroxyphenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 358.14 14682324 BXGC0039171 Lagerstannin C C27H22O19 HUVLESMCLUQMJM-CJENHJMQSA-N OC(=O)[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)cc(c(c2O)O)O)O)O)O)O InChI=1S/C27H22O19/c28-9-1-6(2-10(29)16(9)32)25(41)45-13-5-44-26(42)7-3-11(30)17(33)19(35)14(7)15-8(4-12(31)18(34)20(15)36)27(43)46-23(13)21(37)22(38)24(39)40/h1-4,13,21-23,28-38H,5H2,(H,39,40)/t13-,21-,22-,23-/m1/s1 650.08 10394485 BXGC0039172 Oxyresveratrol C14H12O4 PDHAOJSHSJQANO-OWOJBTEDSA-N Oc1ccc(c(c1)O)/C=C/c1cc(O)cc(c1)O InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+ 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol 244.07 5281717 EZE 50108046 CHEMBL43065 BXGC0039173 (25s)-spirost-5-ene-1beta,3beta-diol 1-O-beta-d-fucopyranoside C33H52O8 KIAIAZNJHWWAFM-LZUXFAODSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C33H52O8/c1-16-8-11-33(38-15-16)17(2)26-24(41-33)14-23-21-7-6-19-12-20(34)13-25(32(19,5)22(21)9-10-31(23,26)4)40-30-29(37)28(36)27(35)18(3)39-30/h6,16-18,20-30,34-37H,7-15H2,1-5H3/t16-,17-,18+,20+,21+,22-,23-,24-,25+,26-,27-,28-,29+,30-,31-,32-,3 576.37 21630154 BXGC0039174 Digitoxigenin Sophoroside C35H54O14 RIPMDUQTRRLJTE-GNZBWACPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H54O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t17-,18+,19-,20+,21-,22-,23- 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phe 698.35 14540496 CHEMBL503155 BXGC0039175 n.a C20H30O6 FANSVSJYEUVUGE-WOMLPUEGSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)CO InChI=1S/C20H30O6/c1-10-15-11(23)6-13-19(9-22)5-3-4-18(2,8-21)12(19)7-14(24)20(13,16(10)25)17(15)26/h11-15,17,21-24,26H,1,3-9H2,2H3/t11-,12+,13-,14+,15+,17+,18+,19-,20-/m0/s1 366.2 90670217 CHEMBL3233976 BXGC0039176 1-(methylthio)propyl 1-propenyl disulfide C7H14S3 IBBCARUEUHCYHK-UHFFFAOYSA-N CC=CSSC(SC)CC InChI=1S/C7H14S3/c1-4-6-9-10-7(5-2)8-3/h4,6-7H,5H2,1-3H3 1-methylsulfanyl-1-(prop-1-enyldisulfanyl)propane 194.03 5319790 BXGC0039177 Malaccol C20H16O7 WEMVDFMZCALBHH-UHFFFAOYSA-N COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1ccoc1cc2O InChI=1S/C20H16O7/c1-23-14-5-10-13(7-15(14)24-2)26-8-16-17(10)19(22)18-11(21)6-12-9(3-4-25-12)20(18)27-16/h3-7,16-17,21H,8H2,1-2H3 368.09 5319228 BXGC0039178 7-Hydroxy-3',4'-Methylenedioxy-Flavone C16H14O4 DGOAORIWKTZFLK-ZDUSSCGKSA-N Oc1ccc2c(c1)O[C@@H](CC2)c1ccc2c(c1)OCO2 InChI=1S/C16H14O4/c17-12-4-1-10-2-5-13(20-15(10)8-12)11-3-6-14-16(7-11)19-9-18-14/h1,3-4,6-8,13,17H,2,5,9H2/t13-/m0/s1 (2S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-ol 270.09 466078 CHEMBL407133 BXGC0039179 Cynanoside A C41H62O15 CWXIVYTXSLFDMD-OQWNOHRPSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@H]([C@@H]([C@]2(C[C@H]1O)C)CCC(=O)c1ccoc1C)C(=O)O InChI=1S/C41H62O15/c1-20-25(13-14-50-20)28(42)12-11-27-26(40(45)46)10-9-24-15-30(29(43)19-41(24,27)5)54-34-17-32(48-7)38(22(3)52-34)56-36-18-33(49-8)39(23(4)53-36)55-35-16-31(47-6)37(44)21(2)51-35/h9,13-14,21-23,26-27,29-39,43-44H,10-12,15-19H2,1-8H3,(H,4 (1S,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro 794.41 11764254 BXGC0039180 tetracenomycin A2 C23H18O8 BXLGPMDGOMEFBX-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3 methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxotetracene-2-carboxylate 422.1 134024 BXGC0039181 Pharbiniloside C35H46O19 AAFLINXJYXOUFY-WOCQTHAFSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)OC[C@@]2(O)CO[C@H]([C@@H]2O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O19/c1-47-21-12-18(4-8-20(21)52-33-30(44)27(41)25(39)22(13-36)53-33)5-9-24(38)50-15-35(46)16-51-34(31(35)45)49-14-23-26(40)28(42)29(43)32(54-23)48-11-10-17-2-6-19(37)7-3-17/h2-9,12,22-23,25-34,36-37,39-46H,10-11,13-16H2,1H3/b9-5+/t22-,23-,2 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate 770.26 54754031 BXGC0039182 n.a C40H52O8 UKQRDKMWMFEWPI-GSAYLHGTSA-N CCCC(=O)c1c(O)c(CC2=C(O)[C@@](C(=C(C2=O)C(=O)C)O)(C)C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O InChI=1S/C40H52O8/c1-10-13-30(42)32-34(44)28(33(43)27-18-20-39(8,48-36(27)32)19-12-15-24(4)5)22-29-35(45)31(26(7)41)38(47)40(9,37(29)46)21-17-25(6)16-11-14-23(2)3/h14-15,17-18,20,43-44,46-47H,10-13,16,19,21-22H2,1-9H3/b25-17+/t39-,40-/m1/s1 660.37 BXGC0039183 n.a C13H8O6 FVFAEVLFYUKEPT-UHFFFAOYSA-N Oc1cc(O)c2c(c1)c(=O)c1c(o2)cc(c(c1)O)O InChI=1S/C13H8O6/c14-5-1-7-12(18)6-3-8(15)9(16)4-11(6)19-13(7)10(17)2-5/h1-4,14-17H 260.03 BXGC0039184 1,2,3,4,4a,5,6,6aalpha,7,11,11abeta,11b-Dodecahydro-4abeta,6alpha-dihydroxy-1beta,5beta-diacetoxy-4,4,11balpha-trimethylphenanthro[3,2-b]furan-7alpha-carboxylic acid methyl ester C25H34O9 NQRAYTDNIQRCFX-DKRRIRPNSA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)C)[C@@]1([C@]2(C)[C@H](CCC1(C)C)OC(=O)C)O InChI=1S/C25H34O9/c1-12(26)33-17-7-9-23(3,4)25(30)21(34-13(2)27)20(28)19-15(24(17,25)5)11-16-14(8-10-32-16)18(19)22(29)31-6/h8,10,15,17-21,28,30H,7,9,11H2,1-6H3/t15-,17-,18+,19+,20+,21-,24-,25+/m0/s1 methyl (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate 478.22 10743269 BXGC0039185 n.a C30H48O3 FBWVOQKTTAYPFC-KZXAWPLASA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)[C@H](C2)O)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O3/c1-18(17-31)19-10-13-27(4)16-24(33)30(7)20(25(19)27)8-9-22-28(5)14-12-23(32)26(2,3)21(28)11-15-29(22,30)6/h19-22,24-25,31,33H,1,8-17H2,2-7H3/t19-,20+,21-,22+,24-,25+,27+,28-,29+,30-/m0/s1 456.36 76321226 CHEMBL3109391 BXGC0039186 Iguesterin C28H36O2 FLMDVQMCMIGPEK-IPTPSVHJSA-N CC1=CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1 (6aS,6bS,8aS,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one 404.27 46881919 CHEMBL1092796 BXGC0039187 Crinasiatine C22H17NO4 XFYYJHYSDXQMAE-UHFFFAOYSA-N Oc1ccc(cc1)CC1COc2c(O1)cc1c(c2)c2ccccc2nc1O InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25) 9-[(4-hydroxyphenyl)methyl]-9,10-dihydro-5H-[1,4]dioxino[2,3-j]phenanthridin-6-one 359.12 442851 BXGC0039188 n.a C36H56O11 GROAMHGOGCOGOE-RZROQSMZSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)C(=O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O11/c1-31(2)11-13-36(30(45)47-28-26(41)25(40)24(39)21(17-37)46-28)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(42)35(6,29(43)44)23(32)9-10-34(22,33)5/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/t19-,20+,21+,22+,23+,24+,25-,26+,27-,28-,32+,3 (2R,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 664.38 10055182 BXGC0039189 Indaconitine C34H47NO10 PHDZNMWTZQPAEW-ZIVNFORMSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28?,29-,31+,32+,33- 629.32 441740 BXGC0039190 n.a C23H26O10 RPTKZHBJEPAFDD-NUMURSGZSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](OC(=O)C)/C(=C\[C@@]2(O[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C2)C)O)/C(=O)OC)/C InChI=1S/C23H26O10/c1-7-10(2)20(25)31-19-15-12(4)21(26)32-18(15)16-11(3)8-23(28,33-16)9-14(22(27)29-6)17(19)30-13(5)24/h7-9,15-19,28H,4H2,1-3,5-6H3/b10-7-,14-9+/t15-,16+,17-,18-,19-,23+/m0/s1 462.15 BXGC0039191 Senkyunone C22H30O2 WJKQTIOYPFPGQW-VZRGJMDUSA-N C/C(=C\CC/C(=C/CC1=CC(=O)C=C(C1=O)C)/C)/CCC=C(C)C InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)14-19(5)22(20)24/h8,10,12,14-15H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ 2-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione 326.22 91726743 BXGC0039192 Bellericoside C36H58O11 WPWWZJOMLDEMLW-PFYJWDNZSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(CO)CO)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(2)10-12-35(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-33(4)19(20(35)14-31)6-7-23-32(3)15-21(40)28(44)36(17-38,18-39)24(32)8-9-34(23,33)5/h6,20-29,37-44H,7-18H2,1-5H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32+,33+,34+,35- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 101425822 BXGC0039193 3Beta-O-Glucopyranosyl-(1->3)-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranosyl]Olean-12-Ene-28Oic Acid C47H76O16 OHJWWOZXCKEOGK-YDOLDEOXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O16/c1-22-30(50)36(62-38-34(54)33(53)32(52)26(20-48)60-38)35(55)39(59-22)63-37-31(51)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a, 896.51 11722070 CHEMBL475806 BXGC0039194 (1S)-1alpha-(4-Hydroxy-3-methoxyphenyl)-6-methoxy-7-(beta-D-glucopyranosyloxy)-1,2,3,4-tetrahydronaphthalene-2beta,3alpha-dimethanol C26H34O11 DPNOLYSPSWWYGO-QBCFYRCNSA-N OC[C@H]1[C@H](CO)Cc2c([C@@H]1c1ccc(c(c1)OC)O)cc(c(c2)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H34O11/c1-34-18-6-12(3-4-17(18)30)22-15-8-20(36-26-25(33)24(32)23(31)21(11-29)37-26)19(35-2)7-13(15)5-14(9-27)16(22)10-28/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21+,22-,23+,24-,25+,26+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 102214388 BXGC0039195 n.a C27H30O16 OTUCXMIQUNROBJ-IEBISRBZSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1 610.15 BXGC0039196 2,3-Bis(beta-D-glucopyranosyloxy)benzoic acid benzyl ester C26H32O14 JMUYRUAMVIKJES-GXMBHZMLSA-N OC[C@H]1O[C@@H](Oc2c(cccc2C(=O)OCc2ccccc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O14/c27-9-15-17(29)19(31)21(33)25(38-15)37-14-8-4-7-13(24(35)36-11-12-5-2-1-3-6-12)23(14)40-26-22(34)20(32)18(30)16(10-28)39-26/h1-8,15-22,25-34H,9-11H2/t15-,16-,17-,18-,19+,20+,21-,22-,25-,26+/m1/s1 benzyl 2,3-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]benzoate 568.18 101857078 BXGC0039197 n.a C32H44O13 WSNAVAQCPMPRBC-KGEPRWODSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1OC(=O)C)OC(=O)C)\C)/OC(=O)C)OC(=O)C)C InChI=1S/C32H44O13/c1-15-25(40-17(3)34)12-24-28(43-20(6)37)11-23(14-33)27(42-19(5)36)13-26(41-18(4)35)16(2)30(44-21(7)38)31(45-22(8)39)29(15)32(24,9)10/h11,24-28,31,33H,12-14H2,1-10H3/b23-11+,30-16-/t24-,25-,26-,27-,28-,31+/m0/s1 636.28 BXGC0039198 forrestin C C26H38O9 WNWJAUVVIRZDLV-LOJDAGIGSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1[C@@H]([C@@H]3OC(=O)C)O)(C)C)O)[C@@H](C2=C)O InChI=1S/C26H38O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19+,20+,21-,22-,23+,25+,26+/m1/s1 494.25 44577318 CHEMBL512631 BXGC0039199 2,2-Dimethylchroman C11H14O MITIYLBEZOKYLX-UHFFFAOYSA-N CC1(C)CCc2c(O1)cccc2 InChI=1S/C11H14O/c1-11(2)8-7-9-5-3-4-6-10(9)12-11/h3-6H,7-8H2,1-2H3 2,2-dimethyl-3,4-dihydrochromene 162.1 136936 BXGC0039200 n.a C15H22O9 PUGXDKPZBZICDX-NIDFBQPUSA-N OC[C@H]1O[C@@H](OC[C@H]([C@H](c2ccc(cc2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2/t9-,10-,11+,12-,13+,14-,15-/m1/s1 346.13 BXGC0039201 n.a C23H24O6 ZBFQACWPPVQWER-INIZCTEOSA-N CC(=CCc1c2O[C@@H](Cc2c(c2c1oc1c(O)cccc1c2=O)O)C(O)(C)C)C InChI=1S/C23H24O6/c1-11(2)8-9-13-20-14(10-16(28-20)23(3,4)27)19(26)17-18(25)12-6-5-7-15(24)21(12)29-22(13)17/h5-8,16,24,26-27H,9-10H2,1-4H3/t16-/m0/s1 396.16 BXGC0039202 Nyasol C17H16O2 VEAUNWQYYMXIRB-JHAQOBCDSA-N C=C[C@@H](c1ccc(cc1)O)/C=C\c1ccc(cc1)O InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m1/s1 4-[(1Z,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol 252.12 6915833 CHEMBL451713 BXGC0039203 Dextrans C18H32O16 FZWBNHMXJMCXLU-BLAUPYHCSA-N O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1 (2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal 504.17 5460037 CHEMBL1697742 BXGC0039204 ent-Labda-8(20),12Z,14-triene-2alpha,3beta-diol C20H32O2 CYVDNLSWCPUNBX-WVIPGNSGSA-N C=C/C(=C\C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)C[C@H](O)[C@H](C2(C)C)O)/C InChI=1S/C20H32O2/c1-7-13(2)8-10-15-14(3)9-11-17-19(4,5)18(22)16(21)12-20(15,17)6/h7-8,15-18,21-22H,1,3,9-12H2,2,4-6H3/b13-8-/t15-,16+,17-,18-,20+/m1/s1 (2S,3S,4aS,8R,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,3-diol 304.24 11066687 CHEMBL463076 BXGC0039205 sarracine C18H27NO5 YMUQRQKYYOWGPN-MBQDPZAHSA-N C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO)\C InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5-/t14-,15-,16-/m1/s1 [(1S,7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate 337.19 6440939 BXGC0039206 n.a C20H28O5 QPBIVEZQZLZRFV-FJSJVJHUSA-N CC[C@H](C(=O)O[C@H]1C/C=C(\C)/CC[C@@H]2[C@@H]([C@@H]3[C@]1(C)O3)OC(=O)C2=C)C InChI=1S/C20H28O5/c1-6-12(3)18(21)23-15-10-8-11(2)7-9-14-13(4)19(22)24-16(14)17-20(15,5)25-17/h8,12,14-17H,4,6-7,9-10H2,1-3,5H3/b11-8+/t12-,14+,15+,16+,17-,20-/m1/s1 348.19 BXGC0039207 (1R)-2-[(2R,6R)-6-[(2S)-2-Hydroxy-2-Phenylethyl]-1-Methylpiperidin-2-Yl]-1-Phenylethanol C22H29NO2 OWGJQNXIWMMDTH-YSFYHYPLSA-N O[C@H](c1ccccc1)C[C@H]1CCC[C@@H](N1C)C[C@H](c1ccccc1)O InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20-,21-,22+/m1/s1 (1R)-2-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol 339.22 6604328 CHEMBL1473116 BXGC0039208 n.a C23H29N3O2 LSYKFBZWBDMZLQ-OAQYLSRUSA-N OC1=NCCCN(CCCCN[C@H](C1)c1ccccc1)C(=O)c1ccccc1 InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m1/s1 379.23 BXGC0039209 Centauroside C34H46O19 MWLKXILGJPSPKZ-OLZSXIBVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C/C=C(/[C@@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C=O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7+/t15-,16- methyl (2S,3R,4S)-3-ethenyl-4-[(Z)-3-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ox 758.26 102183195 BXGC0039210 (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylene]-8-methoxy-chroman-4-one C17H14O6 XUSPHMFWFNGRPP-UXBLZVDNSA-N COc1c(O)cc(c2c1OC/C(=C\c1ccc(cc1)O)/C2=O)O InChI=1S/C17H14O6/c1-22-16-13(20)7-12(19)14-15(21)10(8-23-17(14)16)6-9-2-4-11(18)5-3-9/h2-7,18-20H,8H2,1H3/b10-6+ 314.08 122182396 CHEMBL3594093 BXGC0039211 STIGMASTEROL C30H50O HDJHBDFXQMIPJD-GXRZYGKRSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C30H50O/c1-8-22(20(2)3)10-9-21(4)25-11-12-26-29(25,6)18-15-27-28(5)17-14-24(31)19-23(28)13-16-30(26,27)7/h9-10,13,20-22,24-27,31H,8,11-12,14-19H2,1-7H3/b10-9+/t21-,22-,24+,25-,26-,27-,28+,29-,30+/m1/s1 (3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 426.39 23246947 BXGC0039212 n.a C37H54O7 DRNIRYCLOQCNIP-LWPVYDEWSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C InChI=1S/C37H54O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34(38)43-31-22-27(25(2)3)21-30-28(36(39)41-6)23-32(42-30)35(26(4)5)33-24-29(31)37(40)44-33/h23-24,27,31,33,35H,2,4,7-22H2,1,3,5-6H3/t27-,31+,33+,35-/m0/s1 610.39 BXGC0039213 Ginkgolide M C20H24O10 KDKROYXEHCYLJQ-DDQXZYLESA-N O=C1O[C@@H]2[C@H]([C@@H]1C)[C@@]13[C@]4([C@H]2O)C(OC3=O)[C@@H]([C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10-,11-,12?,16?,18?,19+,20+/m0/s1 424.14 71450923 CHEMBL2113267 BXGC0039214 Bullanin C37H66O6 URLVCROWVOSNPT-HJPPHTJLSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 606.49 127149 50094725 CHEMBL145449 BXGC0039215 n.a C31H46O5 SAYLZVSSPJIKMV-AVPFFMKQSA-N C[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]4([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@H](OC1=O)C)C)C[C@@H]4C)O InChI=1S/C31H46O5/c1-17-16-31(17)12-7-11-28(4)22(31)10-13-29(5)21-9-8-20-19(3)35-27(34)26(20)30(21,6)24(15-23(28)29)36-25(33)14-18(2)32/h17-19,21-24,32H,7-16H2,1-6H3/t17-,18-,19+,21-,22+,23+,24-,28-,29-,30+,31-/m0/s1 498.33 BXGC0039216 Gypenoside XXVI C46H76O17 IROUVKVGJYDVOC-SDTLMHBVSA-N OC[C@H]1O[C@@H](O[C@H](C2CCC3(C2CCC2C3(C)CCC3C2(C=O)CCC(C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)CCC=C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H76O17/c1-22(2)8-7-9-26(59-40-37(56)35(54)33(52)27(18-47)60-40)23-12-15-44(5)24(23)10-11-30-45(44,6)16-13-29-43(3,4)31(14-17-46(29,30)21-49)62-42-39(32(51)25(50)20-58-42)63-41-38(57)36(55)34(53)28(19-48)61-41/h8,21,23-42,47-48,50-57H,7,9-20H2, 3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(1S)-5-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-enyl]-2,3,5,6,7,9,11,12,13,15,1 900.51 6325319 BXGC0039217 Secopenicillide C C20H22O6 CQCKOPHUTBMXHC-UHFFFAOYSA-N OCc1cc(C)cc(c1Oc1ccc(c(c1C(=O)O)O)CC=C(C)C)O InChI=1S/C20H22O6/c1-11(2)4-5-13-6-7-16(17(18(13)23)20(24)25)26-19-14(10-21)8-12(3)9-15(19)22/h4,6-9,21-23H,5,10H2,1-3H3,(H,24,25) 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid 358.14 23843930 BXGC0039218 dendrobine C16H25NO2 RYAHJFGVOCZDEI-UFFNCVEVSA-N CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3CN1C)C)C InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+/m1/s1 263.19 442523 CHEMBL4173720 BXGC0039219 Oxyphyllol E C15H22O3 DBHHTOBDSZOWSJ-BYNSBNAKSA-N CC(=C)[C@@]1(O)CC[C@]2([C@@]3(C1)O[C@@]3(C)C(=O)CC2)C InChI=1S/C15H22O3/c1-10(2)14(17)8-7-12(3)6-5-11(16)13(4)15(12,9-14)18-13/h17H,1,5-9H2,2-4H3/t12-,13-,14+,15+/m0/s1 (1aR,4aR,7R,8aR)-7-hydroxy-1a,4a-dimethyl-7-prop-1-en-2-yl-4,5,6,8-tetrahydro-3H-naphtho[1,8a-b]oxiren-2-one 250.16 51041018 BXGC0039220 8-C-(2-Rhamnosyl-6-deoxyhexopyranosulyl)luteolin C27H28O14 NILIUZQXMFPKPV-DVMLBOTRSA-N C[C@H]1O[C@H]([C@@H](C(=O)[C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C27H28O14/c1-8-20(34)22(36)26(41-27-23(37)21(35)19(33)9(2)39-27)25(38-8)18-14(31)6-13(30)17-15(32)7-16(40-24(17)18)10-3-4-11(28)12(29)5-10/h3-9,19-21,23,25-31,33-35,37H,1-2H3/t8-,9+,19+,20-,21-,23-,25+,26-,27+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5R,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one 576.15 102040777 BXGC0039221 n.a C20H26O4 SETMNJMIFBZFHB-UHFFFAOYSA-N CC(C1=C(O)C(=O)c2c(C1=O)ccc(c2CCCC(O)(C)C)C)C InChI=1S/C20H26O4/c1-11(2)15-17(21)14-9-8-12(3)13(7-6-10-20(4,5)24)16(14)19(23)18(15)22/h8-9,11,22,24H,6-7,10H2,1-5H3 330.18 CHEMBL1998101 BXGC0039222 n.a C48H74O14 HVTWWKHJKYTJON-QYXPVUGDSA-N CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)CC[C@@H]([C@@H](O1)C(C)C)C InChI=1S/C48H74O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,19,25-26,28,30-31,33-45,49,51H 874.51 BXGC0039223 Dehydrofalcarinol C17H22O JRLHSTVTOOELAF-QXPKXGMISA-N C=CCCCCC/C=C\CC#CC#C[C@@H](C=C)O InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m1/s1 (3R,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol 242.17 13895593 BXGC0039224 humantenine C21H26N2O3 SJKRPUOXUNOPOP-YDAOCWKESA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N(C)C/C(=C\C)/[C@@H]3C[C@H]2OC[C@H]13 InChI=1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15-,18-,19+,21-/m0/s1 354.19 44593672 CHEMBL523399 BXGC0039225 5R-Htdroxylasiodiplodin C17H24O5 SMFDUNDNVFMERG-WCQYABFASA-N COc1cc(O)cc2c1C(=O)O[C@@H](C)C[C@H](O)CCCCC2 InChI=1S/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13+/m0/s1 (7R,9S)-7,15-dihydroxy-13-methoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 308.16 10638525 BXGC0039226 Obtusafuran C16H16O3 FRERFZXINXYHDY-QLJPJBMISA-N COc1cc2O[C@H]([C@@H](c2cc1O)C)c1ccccc1 InChI=1S/C16H16O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-10,16-17H,1-2H3/t10-,16-/m1/s1 (2R,3R)-6-methoxy-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-5-ol 256.11 5314231 CHEMBL454468 BXGC0039227 ent-2-hydroxybeyera-1,15-diene-3,12-dione C20H26O3 QPTSUMMYEGOBLJ-ALUGONPKSA-N OC1=C[C@@]2(C)[C@@H]3CC(=O)[C@]4(C[C@]3(CC[C@@H]2C(C1=O)(C)C)C=C4)C InChI=1S/C20H26O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,10,13-14,21H,5-6,9,11H2,1-4H3/t13-,14+,18-,19-,20+/m1/s1 314.19 14191180 BXGC0039228 n.a C21H20O11 QCUSKNIMUPQOES-WNZLTNKYSA-N OC[C@H]1O[C@@H](c2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-6-13-15(26)17(28)19(30)21(32-13)8-4-11(25)14-12(5-8)31-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21+/m1/s1 448.1 BXGC0039229 Jionoside E C35H46O19 PMQVHVYIDZRZIK-QISHNXPHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O19/c1-15-24(41)26(43)29(46)35(50-15)54-32-30(47)34(48-11-10-17-4-8-19(38)20(39)12-17)52-22(14-49-33-28(45)27(44)25(42)21(13-36)51-33)31(32)53-23(40)9-5-16-2-6-18(37)7-3-16/h2-9,12,15,21-22,24-39,41-47H,10-11,13-14H2,1H3/b9-5+/t15-,21+,22+, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 770.26 11972387 BXGC0039230 Methyl 10-methyldodecanoate C14H28O2 TXYNTTGOJGLDCB-UHFFFAOYSA-N CCC(CCCCCCCCC(=O)OC)C InChI=1S/C14H28O2/c1-4-13(2)11-9-7-5-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3 methyl 10-methyldodecanoate 228.21 521323 BXGC0039231 Cimicifugoside H2 C35H54O10 SUNYLGIAMKNXMN-YNNNJJHKSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC=C1[C@]3(C2)[C@@H](O)C[C@]2([C@@]1(C)CC(=O)[C@@H]2[C@@H](CC(=O)[C@@H](C(O)(C)C)O)C)C InChI=1S/C35H54O10/c1-17(12-18(36)28(42)31(4,5)43)25-19(37)13-32(6)22-9-8-21-30(2,3)24(45-29-27(41)26(40)20(38)15-44-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-43H,8,10-16H2,1-7H3/t17-,20-,21+,23+,24+,25+,26+,27-,28+,29+,32+,33-,3 634.37 24721385 BXGC0039232 Macarangioside F C19H32O8 NHBZLCKNKDGZTQ-LJYGAXLVSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@@H]2[C@@]3(C)CO[C@]2(C)CC(=O)C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10(26-17-16(24)15(23)14(22)12(8-20)27-17)4-5-13-18(2)6-11(21)7-19(13,3)25-9-18/h10,12-17,20,22-24H,4-9H2,1-3H3/t10-,12-,13-,14-,15+,16-,17-,18-,19-/m1/s1 (1S,5R,8R)-1,5-dimethyl-8-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-6-oxabicyclo[3.2.1]octan-3-one 388.21 44470459 BXGC0039233 n.a C32H38O20 GGLXKKCZDMEVSA-JWDIMEDGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H38O20/c33-7-16-20(39)23(42)26(45)30(49-16)47-9-17-21(40)24(43)29(52-31-25(44)19(38)14(37)8-46-31)32(50-17)51-28-22(41)18-13(36)5-12(35)6-15(18)48-27(28)10-1-3-11(34)4-2-10/h1-6,14,16-17,19-21,23-26,29-40,42-45H,7-9H2/t14-,16-,17-,19+,20-,21-, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 742.2 44566721 CHEMBL447471 BXGC0039234 Rehmannioside D C27H42O20 JQEFRKPLHFKTFL-SNQOEBIKSA-N OC[C@H]1O[C@@H](O[C@]23C=CO[C@H]([C@@H]3C(=C[C@H]2O)CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20-,21-,22-,23+,24+,25 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxym 686.23 92044472 BXGC0039235 n.a C20H28O4 OQLCWZJEAYGVQE-TYOHIEAGSA-N O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@]1([C@@H](C2)C)CC[C@@]2(O1)COC=C2 InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19+,20-/m1/s1 332.2 BXGC0039236 Hedychiol A C15H26O2 QNAJDMGVFWNPDH-WAYTWBJWSA-N C=C[C@](CC/C=C(/[C@H](CC=C(C)C)O)\C)(O)C InChI=1S/C15H26O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6,8-9,14,16-17H,1,7,10-11H2,2-5H3/b13-8+/t14-,15+/m0/s1 (3S,6E,8S)-3,7,11-trimethyldodeca-1,6,10-triene-3,8-diol 238.19 10105633 BXGC0039237 5-bromo-8-methoxy-1-methyl-beta-carboline C13H11BrN2O OVNRKQHNHZRXHF-UHFFFAOYSA-N COc1ccc(c2c1[nH]c1c2ccnc1C)Br InChI=1S/C13H11BrN2O/c1-7-12-8(5-6-15-7)11-9(14)3-4-10(17-2)13(11)16-12/h3-6,16H,1-2H3 5-bromo-8-methoxy-1-methyl-9H-pyrido[3,4-b]indole 290.01 42638980 CHEMBL540307 BXGC0039238 (1S,5R,6S)-5-[(2R)-2-hydroxybutan-2-yl]-2-methyl-6-(2-methylprop-1-enyl)cyclohex-2-en-1-ol C15H26O2 CJDZRSPYLGEJSX-KBUPBQIOSA-N CC[C@]([C@@H]1CC=C([C@H]([C@@H]1C=C(C)C)O)C)(O)C InChI=1S/C15H26O2/c1-6-15(5,17)13-8-7-11(4)14(16)12(13)9-10(2)3/h7,9,12-14,16-17H,6,8H2,1-5H3/t12-,13-,14-,15-/m1/s1 (1S,5R,6R)-5-[(2R)-2-hydroxybutan-2-yl]-2-methyl-6-(2-methylprop-1-enyl)cyclohex-2-en-1-ol 238.19 11843778 BXGC0039239 methyl 5-thiophen-2-ylpent-2-en-4-ynoate C10H8O2S SNVGZHAZJJXTEG-XVNBXDOJSA-N COC(=O)/C=C/C#Cc1cccs1 InChI=1S/C10H8O2S/c1-12-10(11)7-3-2-5-9-6-4-8-13-9/h3-4,6-8H,1H3/b7-3+ methyl (E)-5-thiophen-2-ylpent-2-en-4-ynoate 192.02 5319788 BXGC0039240 n.a C96H74O44 BJDIUMZMZRUGTH-RLMDIWTBSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1cc(O)c(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1cc(O)c(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O) InChI=1S/C96H74O44/c97-35-20-44(105)64-62(21-35)133-86(29-3-6-39(100)43(104)9-29)92(139-95(131)33-16-58(119)79(126)59(120)17-33)74(64)70-50(111)25-48(109)67-73(82(129)85(137-90(67)70)30-10-52(113)76(123)53(114)11-30)66-47(108)24-46(107)65-72(81(128)84(136 1930.36 BXGC0039241 methoxymethylbenzene C8H10O GQKZBCPTCWJTAS-UHFFFAOYSA-N COCc1ccccc1 InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 methoxymethylbenzene 122.07 10869 BXGC0039242 Louisfieserone C22H24O5 NZANVYUIDHOMEY-VTKNXMALSA-N O=C1C[C@H](OC2=C1[C@]1(O)[C@@H]3C([C@@]2(C)C(=O)[C@@]1(C)OC3)(C)C)c1ccccc1 InChI=1S/C22H24O5/c1-19(2)15-11-26-21(4)18(24)20(19,3)17-16(22(15,21)25)13(23)10-14(27-17)12-8-6-5-7-9-12/h5-9,14-15,25H,10-11H2,1-4H3/t14-,15-,20+,21+,22+/m0/s1 368.16 101324818 BXGC0039243 Dehydroprenycol acetate C17H20O4 AGOGNHHFRNXYEU-BTHQEHEQSA-N COc1cc(/C=C/COC(=O)C)ccc1O/C=C\C(=C)C InChI=1S/C17H20O4/c1-13(2)9-11-21-16-8-7-15(12-17(16)19-4)6-5-10-20-14(3)18/h5-9,11-12H,1,10H2,2-4H3/b6-5+,11-9- [(E)-3-[3-methoxy-4-[(1Z)-3-methylbuta-1,3-dienoxy]phenyl]prop-2-enyl] acetate 288.14 10850890 BXGC0039244 ornithinium(1+) C5H12N2O2 AHLPHDHHMVZTML-UHFFFAOYSA-O NC(C(=O)O)CCC[NH3+] InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1 2,5-bis(azaniumyl)pentanoate 133.1 3350920 BXGC0039245 n.a C53H84O24 KVWTUWYHUKDWNS-LISHIZMVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]( InChI=1S/C53H84O24/c1-21-30(58)34(62)40(75-43-38(66)35(63)39(22(2)72-43)74-42-36(64)31(59)26(57)19-70-42)45(71-21)77-47(69)52-13-12-48(3,4)16-24(52)23-8-9-28-49(5)17-25(56)41(76-44-37(65)33(61)32(60)27(18-54)73-44)51(7,46(67)68)29(49)10-11-50(28,6)53(23,2 1104.54 BXGC0039246 7-Methyloctan-4-ol C9H20O KJMBBHZOLRRVMV-UHFFFAOYSA-N CCCC(CCC(C)C)O InChI=1S/C9H20O/c1-4-5-9(10)7-6-8(2)3/h8-10H,4-7H2,1-3H3 7-methyloctan-4-ol 144.15 118118 BXGC0039247 n.a C10H20O LWKGCZOYSGKTLB-AOOOYVTPSA-N C[C@@H]1CC[C@@](CC1)(O)C(C)C InChI=1S/C10H20O/c1-8(2)10(11)6-4-9(3)5-7-10/h8-9,11H,4-7H2,1-3H3/t9-,10+ 156.15 BXGC0039248 n.a C20H30O4 PWPPAEVQZGIEJV-XJIZNWFWSA-N C/C=C(\C(=O)O[C@@H]1C=C(C)[C@]2([C@H]([C@]1(O)C(C)C)CC(=O)CC2)C)/C InChI=1S/C20H30O4/c1-7-13(4)18(22)24-17-10-14(5)19(6)9-8-15(21)11-16(19)20(17,23)12(2)3/h7,10,12,16-17,23H,8-9,11H2,1-6H3/b13-7-/t16-,17-,19+,20-/m1/s1 334.21 BXGC0039249 n.a C30H26O11 VOQBIBADLOXXDT-MRYCCUBWSA-N Oc1cc2O[C@@H](Cc2c(c1)O)[C@@H](c1c(O)cc2c(c1O)C[C@@H]([C@@H](O2)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-7-19(34)15-10-26(40-24(15)8-14)27(12-1-3-17(32)20(35)5-12)28-22(37)11-25-16(29(28)39)9-23(38)30(41-25)13-2-4-18(33)21(36)6-13/h1-8,11,23,26-27,30-39H,9-10H2/t23-,26-,27-,30-/m0/s1 562.15 BXGC0039250 erucyl amide C22H43NO UAUDZVJPLUQNMU-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCCCCC(=N)O InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- (Z)-docos-13-enamide 337.33 5365371 ERU CHEMBL1232565 BXGC0039251 Platycodin D2 C63H102O33 PXQNZQURQNZGKZ-MXNHKPIDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O InChI=1S/C63H102O33/c1-24-44(91-50-42(80)45(29(71)19-85-50)92-55-48(82)62(84,22-68)23-87-55)39(77)41(79)51(88-24)94-47-35(73)28(70)18-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(69)49(61(20-66,21-67)33(58)9-10-59(32,5)60(25,6)15-34(63) [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10-[(2R,3R,4 1386.63 53317652 CHEMBL1641862 BXGC0039252 24-(beta-D-Glucopyranosyloxy)-3beta,15alpha-dihydroxyurs-12-ene-11,21-dione C36H56O10 CMNVFGCNKCTBIL-OVTFRJSBSA-N OC[C@H]1O[C@@H](OC[C@@]2(C)[C@@H](O)CC[C@]3([C@H]2CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)[C@@H](O)C[C@@]2([C@H]3[C@@H](C)[C@@H](C(=O)C2)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-17-18(2)26-19-12-20(38)30-33(4)10-9-24(40)34(5,16-45-31-29(44)28(43)27(42)22(15-37)46-31)23(33)8-11-35(30,6)36(19,7)25(41)14-32(26,3)13-21(17)39/h12,17-18,22-31,37,40-44H,8-11,13-16H2,1-7H3/t17-,18-,22+,23+,24-,25-,26-,27+,28-,29+,30 (1R,2S,4aS,6S,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-6,10-dihydroxy-1,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-3,13-dione 648.39 44478940 CHEMBL1077547 BXGC0039253 n.a C30H50 SZLHPSKURYFPPQ-PUEKBMEESA-N CC(=CCC[C@H]([C@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h11,13,22-24,26H,9-10,12,14-20H2,1-8H3/t22-,23-,24+,26+,28-,29+,30-/m1/s1 410.39 BXGC0039254 n.a C30H26O13 KQBOEJCDGYYZJZ-GSNOAVNKSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O13/c31-12-1-2-13-22(7-12)42-29(11-5-19(36)26(40)20(37)6-11)27(41)23(13)24-16(33)9-15(32)14-8-21(38)28(43-30(14)24)10-3-17(34)25(39)18(35)4-10/h1-7,9,21,23,27-29,31-41H,8H2/t21-,23-,27+,28-,29-/m1/s1 (2R,3R)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 594.14 101995287 BXGC0039255 Broussoflavonol F C25H26O6 KNMMNUQOUANAJS-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O)C InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)24-23(30)22(29)21-20(28)12-19(27)17(25(21)31-24)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one 422.17 9866908 50242016 CHEMBL464007 BXGC0039256 2,4'-dihydroxy-3',5'-dimethoxybibenzyl C16H18O4 JCRLULKCRHDSOL-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)cc(c1O)OC InChI=1S/C16H18O4/c1-19-14-9-11(10-15(20-2)16(14)18)7-8-12-5-3-4-6-13(12)17/h3-6,9-10,17-18H,7-8H2,1-2H3 4-[2-(2-hydroxyphenyl)ethyl]-2,6-dimethoxyphenol 274.12 14731336 CHEMBL475651 BXGC0039257 1alpha-O-[2'-(2'-Methane,5'-isopropyl,3'-en-bihydrofuryl)]-beta-D-lactose C20H34O12 OWQYXIQFRVFREU-FHDQJVEBSA-N OC[C@H]1O[C@@H](OC2(C)C=CC(O2)C(C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C20H34O12/c1-8(2)9-4-5-20(3,31-9)32-19-16(27)14(25)17(11(7-22)29-19)30-18-15(26)13(24)12(23)10(6-21)28-18/h4-5,8-19,21-27H,6-7H2,1-3H3/t9?,10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20?/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5-methyl-2-propan-2-yl-2H-furan-5-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 466.21 5319388 BXGC0039258 n.a C30H50O2 HTYVBYVZYDWYMJ-DQMUJNTISA-N OC[C@@H](/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h7-8,20-25,31-32H,9-19H2,1-6H3/b8-7+/t20-,21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 442.38 BXGC0039259 Phyllanemblinin B C27H22O18 NJXCTOMVEYVVGG-MLKBLKPTSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)O InChI=1S/C27H22O18/c28-5-13-22-21(38)23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)20(37)15(8)14-7(25(40)43-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-38H,5H2/t13-,21+,22-,23-,27+/m1/s1 634.08 10941235 BXGC0039260 Stypolactone C22H34O4 WXKINGCYMWMSHZ-AVIIFFOXSA-N OC1=C[C@]2(OC1=O)[C@@H](C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C22H34O4/c1-13-6-7-16-20(4)10-9-17(24)19(2,3)15(20)8-11-21(16,5)22(13)12-14(23)18(25)26-22/h12-13,15-17,23-24H,6-11H2,1-5H3/t13-,15-,16+,17-,20-,21+,22-/m0/s1 (1R,2S,4aR,4bS,7S,8aR,10aR)-3',7-dihydroxy-2,4b,8,8,10a-pentamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,5'-furan]-2'-one 362.25 10872160 BXGC0039261 LOCIN C27H44O7 GHPOHJMUQUXULM-UHFFFAOYSA-N CC(C1CCC2(C1(C)C(O)CC1C2CC=C2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)O)O)O InChI=1S/C27H44O7/c1-14(28)18-8-10-27(32)19-6-5-16-11-17(34-23-13-21(29)24(31)15(2)33-23)7-9-25(16,3)20(19)12-22(30)26(18,27)4/h5,14-15,17-24,28-32H,6-13H2,1-4H3 6-[[12,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol 480.31 590475 BXGC0039262 n.a C28H38O7 DMGHRMQAHYJTHX-YZYVTENCSA-N CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C InChI=1S/C28H38O7/c1-13-12-20(34-24(32)14(13)2)27(5,33)17-7-6-15-21-16(10-11-25(15,17)3)26(4)18(29)8-9-19(30)28(26)23(35-28)22(21)31/h8-9,15-17,19-23,30-31,33H,6-7,10-12H2,1-5H3/t15-,16-,17-,19-,20+,21-,22+,23+,25-,26-,27+,28+/m0/s1 486.26 23266160 CHEMBL506683 BXGC0039263 Hedycariol C15H26O SDMLCXJKAYFHQM-AAVBEOHCSA-N C/C/1=C\CC/C(=C\CC(CC1)C(O)(C)C)/C InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6+,13-9- 2-[(3Z,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol 222.2 21768605 BXGC0039264 Squamostatin-D C37H66O7 VZEPVAAWZDUQLP-JOARZRRZSA-N CCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC1=C[C@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33-,34+,35+,36+/m1/s1 (2R)-4-[9-[(2R,5S)-5-[(1R,4R)-1,4-dihydroxy-4-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one 622.48 44591855 CHEMBL448616 BXGC0039265 AFZELECHIN C15H14O5 RSYUFYQTACJFML-AWKYBWMHSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2CC1O)O InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13?,15-/m1/s1 (2R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 274.08 9943440 BXGC0039266 MEGxp0_001265 C46H76O20 YGAXNRUXTMXSJA-LDGQGHTNSA-N C=C[C@@](O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)(CC[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC=C2C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C46H76O20/c1-11-44(8,66-43-37(57)33(53)39(23(6)61-43)64-41-34(54)30(50)28(48)21(4)59-41)15-16-45(9)20(3)17-27(46(10)19(2)13-12-14-26(45)46)63-40-36(56)32(52)38(22(5)60-40)65-42-35(55)31(51)29(49)25(62-42)18-58-24(7)47/h11,13,20-23,25-43,48-57H,1, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(3S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphtha 948.49 10724564 BXGC0039267 n.a C21H32O11 FYLXQAYYBFZLSK-ASPISHFSSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@@H]1O[C@H]([C@H](O1)C)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H32O11/c1-5-11-12(6-15-29-9(2)10(3)30-15)13(19(26)27-4)8-28-20(11)32-21-18(25)17(24)16(23)14(7-22)31-21/h5,8-12,14-18,20-25H,1,6-7H2,2-4H3/t9-,10+,11-,12+,14-,15+,16-,17+,18-,20+,21+/m1/s1 460.19 BXGC0039268 Clausine-D C18H17NO2 PNBKXALRNLUCJB-UHFFFAOYSA-N O=Cc1cc(O)c2c(c1CC=C(C)C)c1ccccc1[nH]2 InChI=1S/C18H17NO2/c1-11(2)7-8-13-12(10-20)9-16(21)18-17(13)14-5-3-4-6-15(14)19-18/h3-7,9-10,19,21H,8H2,1-2H3 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde 279.13 3035740 CHEMBL2036044 BXGC0039269 n.a C47H72O19 KKNUBUWZXRGNFT-BJKULIFASA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@]5([C@@H]3[C@@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C47H72O19/c1-21-41(64-36-17-31(55-7)43(23(3)60-36)66-45-40(52)39(51)38(50)32(18-48)63-45)29(49)15-34(58-21)65-42-22(2)59-35(16-30(42)54-6)61-26-12-13-46(4)25(14-26)9-10-27-28(46)11-8-24-19-56-47(5)37(24)33(20-57-47)62-44(27)53/h9,19,21-23,26-43,4 940.47 BXGC0039270 4-Amino-1H-Imidazole-5-Carboxamide C4H6N4O DVNYTAVYBRSTGK-UHFFFAOYSA-N Nc1c(nc[nH]1)C(=N)O InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) 4-amino-1H-imidazole-5-carboxamide 126.05 9679 5AC 7957 CHEMBL1610 BXGC0039271 Oroxylin A C16H12O5 LKOJGSWUMISDOF-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1 InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one 284.07 5320315 50430091 CHEMBL183513 BXGC0039272 FT-0641150 C13H12O9 SWGKAHCIOQPKFW-GHMZBOCLSA-N O=C(O[C@H]([C@H](C(=O)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/t10-,11-/m1/s1 (2R,3R)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxybutanedioic acid 312.05 3036737 BXGC0039273 (1R,2S)-3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol C10H13ClO4 YGHRQWKTVXMGDU-PSASIEDQSA-N ClC[C@H]([C@@H](c1ccc(c(c1)OC)O)O)O InChI=1S/C10H13ClO4/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3/t8-,10-/m1/s1 (1R,2S)-3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 232.05 71415915 BXGC0039274 3-(3,4-Dimethoxybenzylidene)-7-Methoxychroman-4-One C19H18O5 YKRAQIAZPKGEIC-MDWZMJQESA-N COc1ccc2c(c1)OC/C(=C\c1ccc(c(c1)OC)OC)/C2=O InChI=1S/C19H18O5/c1-21-14-5-6-15-17(10-14)24-11-13(19(15)20)8-12-4-7-16(22-2)18(9-12)23-3/h4-10H,11H2,1-3H3/b13-8+ (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxychromen-4-one 326.12 5783568 CHEMBL597065 BXGC0039275 phaseollin (isoflavan) C20H20O4 UUJBHSNXZMGYBT-ZDUSSCGKSA-N Oc1ccc2c(c1)OC[C@H](C2)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol 324.14 162412 CHEMBL465812 BXGC0039276 (2S,2'S)-2'alpha,8'alpha-Bis(4-hydroxyphenyl)-4,5',6-trihydroxy-8'-methoxy-3',4'-dihydrospiro[benzofuran-2(3H),9'(8'H)-[2H]furo[2,3-h][1]benzopyran]-3-one C31H24O10 HQHVQBHXVMYSEV-IZDARVJKSA-N CO[C@@]1(Oc2c([C@]31Oc1c(C3=O)c(O)cc(c1)O)c1O[C@@H](CCc1c(c2)O)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C31H24O10/c1-38-31(16-4-8-18(33)9-5-16)30(29(37)26-22(36)12-19(34)13-24(26)40-30)27-25(41-31)14-21(35)20-10-11-23(39-28(20)27)15-2-6-17(32)7-3-15/h2-9,12-14,23,32-36H,10-11H2,1H3/t23-,30-,31+/m0/s1 (2S,2'S,8'R)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)-8'-methoxyspiro[1-benzofuran-2,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-3-one 556.14 25155522 BXGC0039277 segetalin D C37H49N7O8 VYIVDIARTLHCNH-OBXVVNIGSA-N OC[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C([C@@H](N=C([C@@H](N=C1O)Cc1ccccc1)O)C)O)Cc1ccccc1 InChI=1S/C37H49N7O8/c1-22(2)17-26-34(49)43-29(21-45)35(50)41-27(18-24-11-6-4-7-12-24)33(48)39-23(3)32(47)42-28(19-25-13-8-5-9-14-25)37(52)44-16-10-15-30(44)36(51)38-20-31(46)40-26/h4-9,11-14,22-23,26-30,45H,10,15-21H2,1-3H3,(H,38,51)(H,39,48)(H,40,46)(H,4 (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone 719.36 11765428 CHEMBL211427 BXGC0039278 Isorheagenine C20H19NO6 XUYAYNRYVXHNOQ-UHFFFAOYSA-N CN1CCc2c(C3C1c1ccc4c(c1C(O3)O)OCO4)cc1c(c2)OCO1 InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)18-17(21)11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3 369.12 609840 BXGC0039279 4,8,12-Trimethyltridecan-4-olide C16H30O2 JQTJGWFLEGISPH-UHFFFAOYSA-N CC(CCCC(C)C)CCCC1(C)CCC(=O)O1 InChI=1S/C16H30O2/c1-13(2)7-5-8-14(3)9-6-11-16(4)12-10-15(17)18-16/h13-14H,5-12H2,1-4H3 5-(4,8-dimethylnonyl)-5-methyloxolan-2-one 254.22 567139 BXGC0039280 n.a C6H12O2S4 PDDAWBKYAQATSA-IZLXSQMJSA-N O[C@@H]1CSSC[C@H](CSSC1)O InChI=1S/C6H12O2S4/c7-5-1-9-10-3-6(8)4-12-11-2-5/h5-8H,1-4H2/t5-,6- 243.97 BXGC0039281 Methyl (1S,4As,5As,6R,10As)-1-Methyl-2'-Oxospiro[1,4A,5,5A,7,8,10,10A-Octahydropyrano[3,4-F]Indolizine-6,3'-1H-Indole]-4-Carboxylate C21H24N2O4 JMIAZDVHNCCPDM-QLMFUGSGSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1 methyl (1S,4aS,5aS,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 10429112 CHEMBL1449034 BXGC0039282 n.a C21H20O12 FZKBNCDAGYDHTP-QSOFNFLRSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O12/c22-8-4-11(25)14-12(5-8)32-19(7-1-2-9(23)10(24)3-7)20(16(14)27)31-6-13-15(26)17(28)18(29)21(30)33-13/h1-5,13,15,17-18,21-26,28-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 464.1 BXGC0039283 Pechueloic Acid C15H20O3 ZFHSKBJBODQVBX-AXTRIDKLSA-N C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,12-/m0/s1 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid 248.14 24094149 CHEMBL1956398 BXGC0039284 Lespeflorin B3 C30H36O5 IKKCPYPLJMVWMP-URLMMPGGSA-N CC(=CCc1c2O[C@H](c3ccc(c(c3)CC=C(C)C)O)[C@H](C(=O)c2cc(c1O)CC=C(C)C)O)C InChI=1S/C30H36O5/c1-17(2)7-10-20-15-22(12-14-25(20)31)29-28(34)27(33)24-16-21(11-8-18(3)4)26(32)23(30(24)35-29)13-9-19(5)6/h7-9,12,14-16,28-29,31-32,34H,10-11,13H2,1-6H3/t28-,29+/m0/s1 (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 476.26 25243247 CHEMBL549408 BXGC0039285 n.a C20H40O HQGZPWAEVPKJCP-VKRISJQJSA-N CCCCCCCCC[C@H](C[C@H](C/C(=C/[C@@H](O)C)/C)C)C InChI=1S/C20H40O/c1-6-7-8-9-10-11-12-13-17(2)14-18(3)15-19(4)16-20(5)21/h16-18,20-21H,6-15H2,1-5H3/b19-16+/t17-,18-,20+/m1/s1 296.31 BXGC0039286 haitinosporine C20H23NO4 BGWQPJBRBKPLEO-UHFFFAOYSA-O COc1cc2c(cc1OC)CC[N+]1(C2Cc2ccc(c(c2C1)O)O)C InChI=1S/C20H23NO4/c1-21-7-6-13-9-18(24-2)19(25-3)10-14(13)16(21)8-12-4-5-17(22)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1 2,3-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol 342.17 5316854 BXGC0039287 n.a C57H72O33 VKEASCJRSCDYCM-CIAPDQKKSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)O)OC)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C InChI=1S/C57H72O33/c1-77-29-13-9-24(16-28(29)64)10-14-36(65)79-23-57(51(40(69)33(20-60)89-57)88-52(76)26-6-4-3-5-7-26)90-56-50(87-54-45(74)42(71)39(68)32(19-59)81-54)49(48(35(22-62)83-56)84-37(66)15-11-25-8-12-27(63)30(17-25)78-2)86-55-46(75)43(72)47(34(2 1284.4 BXGC0039288 Macaflavanone G C30H36O6 YDKQMGVESZZFGP-SETSBSEESA-N CC(=CCC[C@]1(C)CCc2c(O1)c(O)ccc2[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C InChI=1S/C30H36O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-11,15,25,31-32,34H,6,9,12-14,16H2,1-5H3/t25-,30+/m0/s1 (2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 492.25 25155335 CHEMBL575434 BXGC0039289 Alisol L 23-acetate C32H46O5 ARRUGSBFWQZLTR-QBRJBUCOSA-N CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2C=C[C@@H]3[C@]([C@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C32H46O5/c1-18(16-22(36-19(2)33)27-29(5,6)37-27)26-20-10-11-24-30(7)14-13-25(35)28(3,4)23(30)12-15-31(24,8)32(20,9)17-21(26)34/h10-11,18,22-24,27H,12-17H2,1-9H3/t18-,22+,23+,24+,27-,30+,31+,32+/m1/s1 [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,14R)-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,15-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate 510.33 100936566 BXGC0039290 Fenchone C10H16O LHXDLQBQYFFVNW-OMNKOJBGSA-N O=C1[C@]2(C)CCC(C1(C)C)C2 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7?,10-/m1/s1 (4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one 152.12 2794921 CHEMBL2269327 BXGC0039291 1,2-di-O-galloyl-4,6-O-(S)-hexahydroxydiphenoyl-beta-D-glucopyranose C34H26O22 OEAQELZCLQUGBM-BPBQHLHPSA-N O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](O[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)28-18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27+,28-,29-,34+/m1/s1 786.09 101259865 BXGC0039292 4-epiaglain A C38H44N2O9 HCNJABPCRMQADU-OIDMKLBVSA-N COc1cc(OC)c2c(c1)O[C@@]1([C@H]([C@@]2(O)[C@@H]([C@H]1c1ccccc1)C(=O)N1CCC[C@H]1N=C(C(CC)C)O)OC(=O)C)c1ccc(cc1)OC InChI=1S/C38H44N2O9/c1-7-22(2)34(42)39-30-14-11-19-40(30)35(43)33-31(24-12-9-8-10-13-24)38(25-15-17-26(45-4)18-16-25)36(48-23(3)41)37(33,44)32-28(47-6)20-27(46-5)21-29(32)49-38/h8-10,12-13,15-18,20-22,30-31,33,36,44H,7,11,14,19H2,1-6H3,(H,39,42)/t22?,30-, 672.3 44430534 CHEMBL390233 BXGC0039293 2-Propyl-1-pentanol C8H18O LASHFHLFDRTERB-UHFFFAOYSA-N CCCC(CCC)CO InChI=1S/C8H18O/c1-3-5-8(7-9)6-4-2/h8-9H,3-7H2,1-2H3 2-propylpentan-1-ol 130.14 123543 BXGC0039294 n.a C9H17NOS2 OGYHCBGORZWBPH-ZDUSSCGKSA-N S=C=NCCCCCCC[S@@](=O)C InChI=1S/C9H17NOS2/c1-13(11)8-6-4-2-3-5-7-10-9-12/h2-8H2,1H3/t13-/m0/s1 219.08 BXGC0039295 N-Desmethoxyhumantenine C20H24N2O2 IXIZTCDEVAKIBV-KGVSQERTSA-N C/C=C/1\CN(C)C2C3C1CC(OC3)C1(C2)C(=Nc2c1cccc2)O InChI=1S/C20H24N2O2/c1-3-12-10-22(2)17-9-20(18-8-13(12)14(17)11-24-18)15-6-4-5-7-16(15)21-19(20)23/h3-7,13-14,17-18H,8-11H2,1-2H3,(H,21,23)/b12-3+ 324.18 5316593 BXGC0039296 clausenamide C18H19NO3 WGYGSZOQGYRGIP-VVLHAWIVSA-N O[C@H]([C@@H]1N(C)C(=O)[C@@H]([C@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16-,17+/m0/s1 (3R,4S,5R)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 10149519 CHEMBL507740 BXGC0039297 Cimicinol C35H52O8 YPGMQGITTGQZFY-FOVWXURSSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC=C2[C@H](C1(C)C)CC=C1C(=CC[C@]3([C@@]1(C)C[C@@]14[C@@H]3[C@H](C)C[C@@H](O1)[C@@H](O4)C(O)(C)C)C)C2 InChI=1S/C35H52O8/c1-18-14-24-29(32(4,5)39)43-35(42-24)17-34(7)22-10-9-21-19(15-20(22)12-13-33(34,6)28(18)35)8-11-25(31(21,2)3)41-30-27(38)26(37)23(36)16-40-30/h8,10,12,18,21,23-30,36-39H,9,11,13-17H2,1-7H3/t18-,21-,23-,24-,25+,26+,27-,28-,29-,30+,33-,34+ 600.37 102146755 BXGC0039298 Gibberellin A8 C19H24O7 WZRRJZYYGOOHRC-UQJCXHNCSA-M [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C[C@@H]([C@@H]([C@@]2(C)C(=O)O3)O)O InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 363.14 52921567 BXGC0039299 Korseveriline C27H45NO3 NQGYOUYEGZOZBN-QMIPFBQTSA-N OC1CC[C@]2(C(C1)[C@H](O)C[C@@H]1C2CC2C1(O)CCC1[C@H]2CN2C[C@H](C)CCC2[C@@H]1C)C InChI=1S/C27H45NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17?,18?,19-,20?,21?,22-,23?,24?,25-,26-,27?/m1/s1 431.34 5318840 BXGC0039300 n.a C40H60O14 OCEXOAWTZQOMCE-WEUMJTGJSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(O)c1ccoc1C InChI=1S/C40H60O14/c1-19-25(11-13-48-19)40(45)12-10-26-24(38(40)44)9-8-23-14-29(28(42)18-39(23,26)5)52-33-17-31(47-7)37(22(4)51-33)54-32-15-27(41)36(21(3)50-32)53-34-16-30(46-6)35(43)20(2)49-34/h8,11,13,20-22,24,26-37,41-43,45H,9-10,12,14-18H2,1-7H3/t20-, (2S,4aS,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahyd 764.4 25232559 BXGC0039301 Graveolide C15H20O3 DCKYPAZZUYXYTC-SCGWIAOYSA-N C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1 (3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione 248.14 11043090 CHEMBL1911138 BXGC0039302 grayanotoxin I C22H36O7 NXCYBYJXCJWMRY-VGBBEZPXSA-N CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@]1([C@H]([C@]3(C)O)C[C@@H](C1(C)C)O)O)C[C@@]2(C)O InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1 412.25 9548612 CHEMBL3085397 BXGC0039303 n.a C20H28O4 LAIHLMZBILKPIA-WCIXWMSNSA-N O[C@@H]1C(=C)[C@H](C/C=C/2\CCOC2=O)[C@@]2([C@H](C1=O)C(C)(C)CCC2)C InChI=1S/C20H28O4/c1-12-14(7-6-13-8-11-24-18(13)23)20(4)10-5-9-19(2,3)17(20)16(22)15(12)21/h6,14-15,17,21H,1,5,7-11H2,2-4H3/b13-6+/t14-,15+,17+,20+/m0/s1 332.2 BXGC0039304 Pseudoprotodioscin C51H82O21 MDCUMTGKKLOMCW-YCIARCGXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h 1030.53 102004851 BXGC0039305 4-hydroxy-2,6-dimethoxybenzoic acid C9H10O5 HIVSALLSJIAQQF-UHFFFAOYSA-N COc1cc(O)cc(c1C(=O)O)OC InChI=1S/C9H10O5/c1-13-6-3-5(10)4-7(14-2)8(6)9(11)12/h3-4,10H,1-2H3,(H,11,12) 4-hydroxy-2,6-dimethoxybenzoic acid 198.05 22616650 CHEMBL504944 BXGC0039306 Carnosic Acid C20H28O4 QRYRORQUOLYVBU-VBKZILBWSA-N OC(=O)[C@@]12CCCC([C@@H]2CCc2c1c(O)c(c(c2)C(C)C)O)(C)C InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1 (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid 332.2 65126 50371232 CHEMBL484853 BXGC0039307 asiaticoside B C48H78O20 NNWMHSNRRWMMBI-PJISEHJASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)C[C@@H](O)[C@@H]5[C@]6(C)C[C@H]([C@@H]([C@@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-6 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymet 974.51 91618002 BXGC0039308 Campesteryl palmitate C44H78O2 BHGYUIZFHKUJAB-YQFQVPQESA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35+,37-,38?,39+,40?,41?,43-,44+/m0/s1 [(3S,10R,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate 638.6 5315644 BXGC0039309 Canthin-6-One C14H8N2O ZERVJPYNQLONEK-UHFFFAOYSA-N O=c1ccc2c3n1c1ccccc1c3ccn2 InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H 220.06 97176 CHEMBL156897 BXGC0039310 (R)-(-)-2-Hexanol C6H14O QNVRIHYSUZMSGM-ZCFIWIBFSA-N CCCC[C@H](O)C InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3/t6-/m1/s1 (2R)-hexan-2-ol 102.1 6993810 BXGC0039311 Pterocarpan C15H12O2 LZEPVVDVBJUKSG-WFASDCNBSA-N c1ccc2c(c1)[C@@H]1Oc3c([C@@H]1CO2)cccc3 InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2/t12-,15-/m0/s1 (6aR,11aR)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene 224.08 13577737 BXGC0039312 n.a C31H44O5 ISRQFIPAMDLIMC-OWWLIROXSA-N CC(=O)Oc1cc(C)c2c(c1)C[C@]1(O2)[C@@H](C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)C InChI=1S/C31H44O5/c1-18-15-23(34-20(3)32)16-22-17-31(36-27(18)22)19(2)9-10-25-29(7)13-12-26(35-21(4)33)28(5,6)24(29)11-14-30(25,31)8/h15-16,19,24-26H,9-14,17H2,1-8H3/t19-,24-,25+,26-,29-,30+,31-/m0/s1 496.32 BXGC0039313 n.a C22H33NO3 AZAZKLKDEOMJBJ-MGUJIYKOSA-N CCN1C[C@]2(C)CCC(C34C1C(C[C@H]23)C12[C@H]4C[C@@H]([C@H](C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13?,14+,15-,16-,17?,18?,19-,20+,21?,22?/m1/s1 359.25 24893882 BXGC0039314 n.a C17H14O9 MYARNAABAMCQAS-UHFFFAOYSA-N COc1cc(c(cc1O)O)c1oc2c(OC)c(O)cc(c2c(=O)c1O)O InChI=1S/C17H14O9/c1-24-11-3-6(7(18)4-8(11)19)15-14(23)13(22)12-9(20)5-10(21)16(25-2)17(12)26-15/h3-5,18-21,23H,1-2H3 362.06 BXGC0039315 (9S,9's)-2,2',4,4',5,5'-Hexahydroxy-7,7'-Dimethyl-9,9'-Bianthracene-10,10'(9H,9'h)-Dione C30H22O8 UUXPVUHOWQPCSC-ZEQRLZLVSA-N Cc1cc(O)c2c(c1)[C@@H](c1c(C2=O)c(O)cc(c1)O)[C@H]1c2cc(C)cc(c2C(=O)c2c1cc(O)cc2O)O InChI=1S/C30H22O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,23-24,31-36H,1-2H3/t23-,24-/m0/s1 (10S)-1,3,8-trihydroxy-6-methyl-10-[(9S)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-10H-anthracen-9-one 510.13 12096290 CHEMBL464711 BXGC0039316 Senkyunolide P C24H30O4 YTEUTQUNVHWZOR-XTLIZWHYSA-N CCCC[C@@H]1OC(=O)C2=CC3CC[C@]12[C@H]1[C@@H]3CCC2=C1C(=O)O/C/2=C\CCC InChI=1S/C24H30O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7,13-15,19,21H,3-6,8-12H2,1-2H3/b18-7-/t14?,15-,19+,21+,24-/m1/s1 382.21 101932786 BXGC0039317 n.a C30H50O DCURJEOVKGXXOM-OPHZSTQVSA-N OC1=C(C)[C@@]2([C@@H](CC1)[C@]1(C)CC[C@@]3([C@]([C@H]1CC2)(C)CC[C@@]1([C@@H]3CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h22-24,31H,9-19H2,1-8H3/t22-,23+,24+,26-,27-,28+,29-,30+/m1/s1 426.39 BXGC0039318 Rhodoxanthin C40H50O2 VWXMLZQUDPCJPL-PCCDYLTASA-N C/C(=C\C=C\C(=C\C=C\1/C(=CC(=O)CC1(C)C)C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C/1\C(=CC(=O)CC1(C)C)C)/C)/C InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23+,38-24+ (4Z)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one 562.38 5380108 BXGC0039319 Muscarine C9H20NO2 UQOFGTXDASPNLL-XHNCKOQMSA-N O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1 [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium 174.15 9308 50006243 CHEMBL12587 BXGC0039320 Notoginsenoside L C53H90O22 MGEVFIHLEFXNMC-MBOAKDCMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-42(66)38(62)35(59)27(19-54)70-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-41(65)34(58)26(57)21-6 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,1 1078.59 101130267 BXGC0039321 Arborescin C15H20O3 CBRKCJOSZHRKFH-HJFKDUGFSA-N CC1=CC[C@@]23[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]3(O2)C)C InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11+,12-,14+,15-/m0/s1 248.14 10966851 BXGC0039322 oxypaeoniflora C23H28O12 FCHVXNVDFYXLIL-QYDSDWLYSA-N OC[C@H]1O[C@@H](O[C@]23C[C@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1 496.16 46882883 50378696 CHEMBL1078550 BXGC0039323 n.a C14H20O3 QZSAECVXXTUOMH-VYBLIETJSA-N C/C=C/C(=O)O[C@@H]1[C@H](CC=C(C1=O)C)C(C)C InChI=1S/C14H20O3/c1-5-6-12(15)17-14-11(9(2)3)8-7-10(4)13(14)16/h5-7,9,11,14H,8H2,1-4H3/b6-5+/t11-,14-/m1/s1 236.14 BXGC0039324 Jujuboside C C59H96O27 GZXHBOYNBUVMSN-KZVPNRMRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)OC3CCC4(C(C3(C)C)CCC3(C4CCC4C53COC3(C5)C4C(C)(O)CC(O3)C=C(C)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H InChI=1S/C59H96O27/c1-23(2)15-25-16-57(8,74)48-26-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-56(32,7)58(26)21-59(48,86-25)77-22-58)82-52-47(85-50-43(72)38(67)34(63)24(3)78-50)45(27(62)19-75-52)83-53-46(84-51-44(73)40(69)36(65)29(18-61)80-51)41(70)37(66)30(8 1236.61 11968657 BXGC0039325 n.a C26H28O16 YNMFDPCLPIMRFD-VMOLRCKHSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17+,18+,20-,21-,22+,25+,26-/m0/s1 596.14 BXGC0039326 Trifochalcanoloside III C23H30O12 MCVFLBHWTKBUMD-NTOASZPYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2OC)OC)[C@@H]([C@H]([C@H](c2ccccc2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H30O12/c1-32-21-12(34-23-20(31)19(30)16(27)13(9-24)35-23)8-11(25)14(22(21)33-2)17(28)18(29)15(26)10-6-4-3-5-7-10/h3-8,13,15-20,23-31H,9H2,1-2H3/t13-,15+,16-,17+,18+,19+,20-,23-/m1/s1 (2S,3R,4S,5S,6R)-2-[5-hydroxy-2,3-dimethoxy-4-[(1S,2S,3S)-1,2,3-trihydroxy-3-phenylpropyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 498.17 101026891 BXGC0039327 4,4'-Methylenebis(2-methoxyphenol) C15H16O4 NTZWJMKBBBBUGE-UHFFFAOYSA-N COc1cc(ccc1O)Cc1ccc(c(c1)OC)O InChI=1S/C15H16O4/c1-18-14-8-10(3-5-12(14)16)7-11-4-6-13(17)15(9-11)19-2/h3-6,8-9,16-17H,7H2,1-2H3 4-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methoxyphenol 260.1 235387 CHEMBL3746390 BXGC0039328 Aknadilactam C20H23NO6 CLWJGNIITFMBQR-WOJBJXKFSA-N COC1=C(OC)[C@@]23[C@](CC1=O)(CC(=O)N3C)c1c(CC2)ccc(c1O)OC InChI=1S/C20H23NO6/c1-21-14(23)10-19-9-12(22)17(26-3)18(27-4)20(19,21)8-7-11-5-6-13(25-2)16(24)15(11)19/h5-6,24H,7-10H2,1-4H3/t19-,20-/m1/s1 373.15 15764659 50316550 CHEMBL1097185 BXGC0039329 n.a C29H26O16 PSLHITKXAIEMKE-JETVMTPSSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C29H26O16/c1-9-20(35)26(44-28(40)11-5-16(33)22(37)17(34)6-11)24(39)29(42-9)45-27-23(38)19-13(30)7-12(41-2)8-18(19)43-25(27)10-3-14(31)21(36)15(32)4-10/h3-9,20,24,26,29-37,39H,1-2H3/t9-,20-,24+,26+,29-/m1/s1 [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-7-methoxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate 630.12 10604042 CHEMBL456032 BXGC0039330 methyl hesperidin C29H36O15 GUMSHIGGVOJLBP-SLRPQMTOSA-N COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 624.21 5284419 CHEMBL3184988 BXGC0039331 (S)-6-Gingerol C17H26O4 LPRPIMHDDACJHT-AWEZNQCLSA-N CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)O)OC)O InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 (5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one 294.18 44559528 50242117 CHEMBL471072 BXGC0039332 12-Acetoxycalanolide A C24H28O6 UVGXEFBQPYOCKP-IZDJOXEWSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](OC(=O)C)[C@@H]([C@H](O1)C)C InChI=1S/C24H28O6/c1-7-8-15-11-17(26)29-23-18(15)22-16(9-10-24(5,6)30-22)21-19(23)20(28-14(4)25)12(2)13(3)27-21/h9-13,20H,7-8H2,1-6H3/t12-,13-,20+/m1/s1 412.19 454254 CHEMBL93010 BXGC0039333 n.a C15H20O3 FKBUODICGDOIGB-XOBFJNJYSA-N C=C1CC[C@@H]([C@@]2([C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1CC2)C)O InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15+/m0/s1 (3aS,5aS,6S,9aR,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 248.14 BXGC0039334 Des-N-methyl-alpha-obscurine C16H24N2O SODGYLLKKFRBQO-QHSOUUPTSA-N C[C@@H]1C[C@@H]2CC3=C([C@]4(C1)[C@@H]2CCCN4)CCC(=N3)O InChI=1S/C16H24N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h10-12,17H,2-9H2,1H3,(H,18,19)/t10-,11-,12-,16+/m1/s1 260.19 101251436 BXGC0039335 Salasone E C30H50O3 DHNJMOPCFKWKNM-PSBZXDQBSA-N OC[C@@]12CC[C@@]3([C@H]([C@]2(C)CC[C@@]2([C@@H]1[C@H](O)C[C@]1([C@H]2CCC(=O)[C@@H]1C)C)C)CC(CC3)(C)C)C InChI=1S/C30H50O3/c1-19-20(32)8-9-22-27(5)13-14-29(7)23-17-25(2,3)10-11-26(23,4)12-15-30(29,18-31)24(27)21(33)16-28(19,22)6/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24-,26+,27-,28+,29-,30-/m0/s1 (4R,4aS,6R,6aS,6aS,6bS,8aR,12aR,14aS,14bS)-6-hydroxy-6b-(hydroxymethyl)-4,4a,6a,8a,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 458.38 12068726 BXGC0039336 Simiarenol C30H50O XVXPXUMUGATHPD-JMJRLLIOSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC=C1[C@H]2CC[C@@H](C1(C)C)O)C)C)C InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1 (3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 426.39 12442794 BXGC0039337 D-Galactono-1,4-Lactone C6H10O6 SXZYCXMUPBBULW-AIHAYLRMSA-N OC[C@H]([C@@H]1OC(=O)[C@@H]([C@H]1O)O)O InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 (3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one 178.05 97165 CHEMBL466882 BXGC0039338 lycoperoside G C58H95NO29 AFHWRWXCMNWXMK-DKNFULIYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)NC[C@@H]([C@H]([C@@H]3OC(=O)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO) InChI=1S/C58H95NO29/c1-20-14-59-58(50(78-22(3)64)46(20)84-53-43(74)39(70)36(67)30(15-60)80-53)21(2)34-29(88-58)13-27-25-7-6-23-12-24(8-10-56(23,4)26(25)9-11-57(27,34)5)79-52-45(76)41(72)47(33(18-63)83-52)85-55-49(87-54-44(75)40(71)37(68)31(16-61)81-54)48( 1269.6 21577182 BXGC0039339 trans-Verbenol C10H16O WONIGEXYPVIKFS-DJLDLDEBSA-N CC1=C[C@@H](O)[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m0/s1 (1S,2R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol 152.12 88298 BXGC0039340 5,6-Dipropyldecane C16H34 AHCQADSOCBSROH-UHFFFAOYSA-N CCCCC(C(CCCC)CCC)CCC InChI=1S/C16H34/c1-5-9-13-15(11-7-3)16(12-8-4)14-10-6-2/h15-16H,5-14H2,1-4H3 5,6-dipropyldecane 226.27 518459 BXGC0039341 CHUSHIZISINS D C19H24O6 KMRAGNBQNZWMMG-MOPGFXCFSA-N OCCCc1ccc(c(c1)OC)O[C@@H]([C@H](c1ccc(cc1)O)O)CO InChI=1S/C19H24O6/c1-24-17-11-13(3-2-10-20)4-9-16(17)25-18(12-21)19(23)14-5-7-15(22)8-6-14/h4-9,11,18-23H,2-3,10,12H2,1H3/t18-,19+/m1/s1 (1S,2R)-1-(4-hydroxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol 348.16 45269748 CHEMBL550571 BXGC0039342 spirost-5-en-7-one, 3-hydroxy-, (5b,25r)- C27H40O4 FYASCXLQDJNFAF-VHAOTLFYSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C(=O)C=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-22(31-27)13-20-23-19(7-9-26(20,24)4)25(3)8-6-18(28)11-17(25)12-21(23)29/h12,15-16,18-20,22-24,28H,5-11,13-14H2,1-4H3/t15-,16+,18+,19+,20+,22+,23-,24+,25+,26+,27-/m1/s1 428.29 81689782 BXGC0039343 alpha-Spinasterol-beta-D-glucoside C35H58O6 ITYGLICZKGWOPA-XRCGALTHSA-N CC[C@@H](C(C)C)/C=C/C(C1CCC2[C@]1(C)CCC1C2=CCC2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+/t21?,22-,23?,24+,26?,27?,28?,29-,30-,31+,32-,33-,34+,35 (2R,3R,4S,5S,6R)-2-[[(3S,10S,13R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 574.42 11968950 BXGC0039344 2-methyl-1,4-hydroquinone C7H8O2 CNHDIAIOKMXOLK-UHFFFAOYSA-N Oc1ccc(c(c1)C)O InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3 2-methylbenzene-1,4-diol 124.05 7253 7DV 176768 CHEMBL450917 BXGC0039345 (S)-(+)-2-Decanol C10H22O ACUZDYFTRHEKOS-JTQLQIEISA-N CCCCCCCC[C@@H](O)C InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3/t10-/m0/s1 (2S)-decan-2-ol 158.17 637571 BXGC0039346 Cararosinol E C28H22O7 VJVQHVVOEFJLIO-VDPVFUKISA-N Oc1cc(/C=C\c2ccc(cc2)O)c2c(c1)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1-/t27-,28+/m0/s1 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol 470.14 73425509 BXGC0039347 (8R,8'r)-4-Hydroxycubebinone C22H24O8 LSSNBHGWOAHIQS-LSDHHAIUSA-N COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(c1O)OC InChI=1S/C22H24O8/c1-25-16-6-12(7-17(26-2)20(16)23)4-14-10-28-22(24)15(14)5-13-8-18(27-3)21-19(9-13)29-11-30-21/h6-9,14-15,23H,4-5,10-11H2,1-3H3/t14-,15+/m0/s1 (3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one 416.15 3013841 50259848 CHEMBL482034 BXGC0039348 n.a C24H42N2 ZUKZAQFFEBCYLE-BMSKXHDZSA-N CN([C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@@H]2CC[C@]23[C@@H]1CC[C@@H]3[C@H](N(C2)C)C)C)C InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17-,18-,19+,20-,21+,22-,23-,24+/m1/s1 358.33 BXGC0039349 Rumexoside C20H22O10 GPYNRGVKMWCYIE-DIKOWXHZSA-N OC[C@H]1O[C@@H](Oc2cc(cc3c2c(O)c(c(c3)C)C(=O)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O10/c1-7-3-9-4-10(19(27)28)5-11(14(9)16(24)13(7)8(2)22)29-20-18(26)17(25)15(23)12(6-21)30-20/h3-5,12,15,17-18,20-21,23-26H,6H2,1-2H3,(H,27,28)/t12-,15-,17+,18-,20-/m1/s1 6-acetyl-5-hydroxy-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid 422.12 637097 BXGC0039350 Gs-39783 C15H23N5O2S GSGVDKOCBKBMGG-UHFFFAOYSA-N CSc1nc(NC2CCCC2)c(c(=NC2CCCC2)[nH]1)N(=O)=O InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19) 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine 337.16 6604928 QDA 86283 CHEMBL392394 BXGC0039351 Mangostenone E C24H28O8 GRTNCNHXAJFUAQ-UHFFFAOYSA-N COc1c(O)cc2c(c1CC(C(O)(C)C)O)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O InChI=1S/C24H28O8/c1-11(2)6-7-12-14(25)9-17-20(21(12)28)22(29)19-13(8-18(27)24(3,4)30)23(31-5)15(26)10-16(19)32-17/h6,9-10,18,25-28,30H,7-8H2,1-5H3 1-(2,3-dihydroxy-3-methylbutyl)-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one 444.18 11495983 BXGC0039352 glochidone C30H46O FWBYBHVDDGVPDF-IAFKSKRFSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C=CC(=O)C1(C)C)C InChI=1S/C30H46O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,20-23,25H,1,9-12,14,16-18H2,2-8H3/t20-,21-,22-,23+,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one 422.35 44559199 CHEMBL469628 BXGC0039353 n.a C20H33BrO OOTTXHPHVJPZLE-NIMBFUQJSA-N C=C[C@@](CC[C@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)Br)(O)C InChI=1S/C20H33BrO/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,15-17,22H,1-2,8-13H2,3-6H3/t15-,16+,17+,19-,20-/m0/s1 368.17 BXGC0039354 2,7-dimethoxy-9h-carbazole C14H13NO2 OFGBQGFYHXYVIA-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccc(c1)OC InChI=1S/C14H13NO2/c1-16-9-3-5-11-12-6-4-10(17-2)8-14(12)15-13(11)7-9/h3-8,15H,1-2H3 2,7-dimethoxy-9H-carbazole 227.09 12339399 BXGC0039355 7beta,15-dihydroxydehydroabietic acid C20H28O4 ALGYTGOYQATWBA-LNKGRISISA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15-,16+,19+,20+/m0/s1 (1R,4aS,9S,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 332.2 21626423 CHEMBL604673 BXGC0039356 n.a C27H40O2 YEQBGJNMHDZXRG-VGIWDKIDSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@@H]1CC2)(C)CCC=C3)C InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,20-,21-,22+,23+,24+,25+,26+,27-/m1/s1 396.3 BXGC0039357 n.a C38H40N4O OTZPNRYBSMNTJD-HAVMSSITSA-N OC/C=C/1\CN2CC[C@]34[C@H]2C[C@H]1C1=CN2c5ccccc5[C@@]56[C@H]2C(=CN([C@@H]31)c1c4cccc1)[C@@H]1C[C@H]6N(CC5)C/C/1=C\C InChI=1S/C38H40N4O/c1-2-23-19-39-14-12-37-29-7-3-6-10-32(29)42-22-28-26-18-34-38(13-15-40(34)20-24(26)11-16-43)30-8-4-5-9-31(30)41(36(28)38)21-27(35(37)42)25(23)17-33(37)39/h2-11,21-22,25-26,33-36,43H,12-20H2,1H3/b23-2+,24-11+,27-21?,28-22?/t25-,26-,33-,3 568.32 BXGC0039358 Yadanziolide T C20H28O8 AFJYIZMCHVBLPP-YREBFMARSA-N OC[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@]3([C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@@H]1[C@]2(C)[C@H](O)C(=O)C=C1C)C InChI=1S/C20H28O8/c1-7-4-10(22)17(26)19(2)9(7)5-11-20(3)12(14(24)18(27)28-11)8(6-21)13(23)15(25)16(19)20/h4,8-9,11-17,21,23-26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15+,16-,17-,19+,20+/m1/s1 396.18 56833962 CHEMBL1923102 BXGC0039359 gambirine C22H28N2O4 IIRZCWUQUBSIPF-ZZTFNPIZSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1c(O)ccc2)/C(=O)OC InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h5-7,12-13,15,18,23,25H,4,8-11H2,1-3H3/b16-12+/t13-,15-,18-/m0/s1 methyl (E)-2-[(2S,3R,12bS)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 384.2 3036945 BXGC0039360 norgalanthamine C16H19NO3 AIXQQSTVOSFSMO-RBOXIYTFSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCNC2)C=C[C@@H](C1)O InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1 273.14 9838394 50166809 CHEMBL1385 BXGC0039361 soyasaponin II C47H76O17 IBZLICPLPYSFNZ-IVWMTKFPSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C47H76O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-37,39-41,48-56H,10- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydro 912.51 443614 BXGC0039362 gambogic acid C38H44O8 GEZHEQNLKAOMCA-UHFFFAOYSA-N CC(=CCc1c2OC34C5(CC=C(C(=O)O)C)OC(C4CC(C5=O)C=C3C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43) 628.3 3451 BXGC0039363 6Beta,19-Diacetoxy-1Alpha,6Beta-Dihydroxy-7,16-Dioxoent-Abieta-15(17)-Ene C24H34O8 MTEJSIXALGJBGG-JWWKOUDBSA-N O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]2(C)[C@@H](O)C[C@@H]([C@@]1(C)COC(=O)C)OC(=O)C)O InChI=1S/C24H34O8/c1-12(10-25)15-6-7-17-16(8-15)20(29)21(30)22-23(4,11-31-13(2)26)19(32-14(3)27)9-18(28)24(17,22)5/h10,15-19,21-22,28,30H,1,6-9,11H2,2-5H3/t15-,16-,17-,18+,19+,21-,22-,23-,24-/m1/s1 [(1R,2S,4S,4aS,4bR,7R,8aR,10S,10aS)-2-acetyloxy-4,10-dihydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate 450.23 50901035 CHEMBL1641876 BXGC0039364 Epipodophyllotoxin ethyl ether C24H26O8 STGBBEULPHACPI-UHFFFAOYSA-N CCOC1C2COC(=O)C2C(c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H26O8/c1-5-29-22-14-9-17-16(31-11-32-17)8-13(14)20(21-15(22)10-30-24(21)25)12-6-18(26-2)23(28-4)19(7-12)27-3/h6-9,15,20-22H,5,10-11H2,1-4H3 5-ethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 442.16 345505 BXGC0039365 n.a C10H10O3 WLUIOVBNENBQAH-UWTATZPHSA-N CC(=O)C=CC=C=CC=CC(=O)O InChI=1S/C10H10O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h3-8H,1H3,(H,12,13)/t2-/m1/s1 178.06 BXGC0039366 Oxytrofalcatin F C15H11NO3 PUIUHHJIPDJASS-UHFFFAOYSA-N Oc1cccc(c1)C(=O)n1cc(c2c1cccc2)O InChI=1S/C15H11NO3/c17-11-5-3-4-10(8-11)15(19)16-9-14(18)12-6-1-2-7-13(12)16/h1-9,17-18H (3-hydroxyindol-1-yl)-(3-hydroxyphenyl)methanone 253.07 46850207 BXGC0039367 (S)-2-Methyl-2-(4-methyl-3-pentenyl)-7-pentyl-2H-1-benzopyran-5-ol C21H30O2 UVOLYTDXHDXWJU-NRFANRHFSA-N CCCCCc1cc2O[C@@](C)(CCC=C(C)C)C=Cc2c(c1)O InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3/t21-/m0/s1 (2S)-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol 314.22 21668219 BXGC0039368 n.a C18H23NO3 XXPUHUHGYZFFIO-VFVRVIDISA-N COc1cc2CCN([C@H]3c2c(c1O)[C@@]1(CC[C@@H](C=C1)O)C3)C InChI=1S/C18H23NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3,6,9,12-13,20-21H,4-5,7-8,10H2,1-2H3/t12-,13-,18+/m1/s1 301.17 10870351 BXGC0039369 n.a C15H14O4 ZYXVNXXRKJOSNN-HNNXBMFYSA-N COC1=CC(=O)C[C@]2(C1=O)CCc1c(O2)cccc1 InChI=1S/C15H14O4/c1-18-13-8-11(16)9-15(14(13)17)7-6-10-4-2-3-5-12(10)19-15/h2-5,8H,6-7,9H2,1H3/t15-/m0/s1 258.09 BXGC0039370 n.a C14H18O4 VMJKQMXIGPCGKZ-FWDPORAESA-N OC[C@@H](c1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O)C)O InChI=1S/C14H18O4/c1-6-4-9-12(14(18)8(3)13(9)17)7(2)11(6)10(16)5-15/h4,8,10,13,15-17H,5H2,1-3H3/t8-,10-,13-/m0/s1 250.12 BXGC0039371 Kamalachalcone B C51H48O12 ZCIBQLFYIVJGIQ-BYKXMVDLSA-N Cc1c(O)c(Cc2c(O)c(C(=O)/C=C/c3ccccc3)c3c4c2O[C@@H]2c5c(O)c(C)c(c(c5OC([C@@H]2[C@H]4CC(O3)(C)C)(C)C)C(=O)/C=C/c2ccccc2)O)c(c(c1O)C(=O)C)O InChI=1S/C51H48O12/c1-24-40(55)29(44(59)34(26(3)52)41(24)56)22-30-45(60)37(33(54)21-19-28-16-12-9-13-17-28)47-35-31(23-50(4,5)62-47)39-49(61-46(30)35)38-43(58)25(2)42(57)36(48(38)63-51(39,6)7)32(53)20-18-27-14-10-8-11-15-27/h8-21,31,39,49,55-60H,22-23H2,1 852.31 102438612 BXGC0039372 n.a C37H58N10O19S4 AUFWQRACNMVBCK-NQBGTIOHSA-N SC[C@@H](C(=N[C@H](C(=O)O)CCC(=N[C@H](C(=N[C@H](C(=O)O)CCC(=N[C@H](C(=N[C@H](C(=O)O)CCC(=N)O)O)CS)O)O)CS)O)O)N=C(CC[C@@H](C(=O)O)N=C([C@@H](N=C(CC[C@@H](C(=O)O)N)O)CS)O)O InChI=1S/C37H58N10O19S4/c38-15(33(57)58)1-7-25(49)40-20(11-67)30(54)45-17(35(61)62)3-9-27(51)42-22(13-69)32(56)47-19(37(65)66)5-10-28(52)43-23(14-70)31(55)46-18(36(63)64)4-8-26(50)41-21(12-68)29(53)44-16(34(59)60)2-6-24(39)48/h15-23,67-70H,1-14,38H2,(H2,3 (2S)-2-amino-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3- 1074.28 101020010 BXGC0039373 n.a C42H48N2O18 WYGMSWSZNDHDMQ-DJYQNQBDSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)c1cccnc1)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C42H48N2O18/c1-19-20(2)36(50)61-33-31(56-22(4)46)35(59-25(7)49)41(18-54-21(3)45)34(58-24(6)48)30(60-37(51)26-12-10-14-43-16-26)28-32(57-23(5)47)42(41,40(33,9)53)62-39(28,8)17-55-38(52)27-13-11-15-44-29(19)27/h10-16,19-20,28,30-35,53H,17-18H2,1-9H 868.29 BXGC0039374 3',4',5,5'-Tetrahydroxy-7-(beta-D-glucopyranosyloxy)flavone C21H20O12 BGNFAXBUPZDKDC-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-15-18(28)19(29)20(30)21(33-15)31-8-3-9(23)16-10(24)5-13(32-14(16)4-8)7-1-11(25)17(27)12(26)2-7/h1-5,15,18-23,25-30H,6H2/t15-,18-,19+,20-,21-/m1/s1 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 464.1 53392996 BXGC0039375 Marchantin G C28H22O6 CUIZSIJMLPQKRE-UHFFFAOYSA-N O=C1Cc2cccc(c2)Oc2c(cccc2O)CCc2ccc(Oc3cc1cc(c3O)O)cc2 InChI=1S/C28H22O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2 454.14 5319275 BXGC0039376 Tritetracontane C43H88 PKBVGJFKBPLWOD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C43H88/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3 tritetracontane 604.69 522398 BXGC0039377 Phloroisobutyrophenone C10H12O4 BNEBXEZRBLYBCZ-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)C(=O)C(C)C InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3 2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one 196.07 5326317 50005639 CHEMBL20038 BXGC0039378 3beta-[[(2S,3R,5R)-3-Hydroxy-3-(methoxycarbonyl)-5-methyltetrahydrofuran-2-yl]oxy]-2alpha,14-dihydroxy-10-hydroperoxy-19-nor-5alpha-carda-20(22)-enolide C29H42O11 NTWQXIKROQBTKK-WZYSMWLRSA-N COC(=O)[C@@]1(O)C[C@H](O[C@H]1O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)OO)CC[C@]1([C@]3(O)CC[C@@H]1C1=CC(=O)OC1)C)C InChI=1S/C29H42O11/c1-15-12-27(33,24(32)36-3)25(38-15)39-22-11-17-4-5-20-19(28(17,40-35)13-21(22)30)6-8-26(2)18(7-9-29(20,26)34)16-10-23(31)37-14-16/h10,15,17-22,25,30,33-35H,4-9,11-14H2,1-3H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27+,28-,29+/m1/s1 methyl (2S,3R,5R)-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-10-hydroperoxy-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate 566.27 101376173 BXGC0039379 n.a C32H52O6 ZRRVRJIKUQPYHV-REDHEQNVSA-N O[C@H]1C[C@H](O)[C@]2(C(=C[C@H]([C@@H]3[C@@H]2[C@H](O)[C@H]([C@]2([C@H]3CC[C@@H]2[C@@H]([C@H]2C[C@]2(C)[C@@H](C(C)C)C)C)C)OC(=O)C)O)C1)C InChI=1S/C32H52O6/c1-15(2)17(4)30(6)14-23(30)16(3)21-9-10-22-26-24(35)12-19-11-20(34)13-25(36)31(19,7)27(26)28(37)29(32(21,22)8)38-18(5)33/h12,15-17,20-29,34-37H,9-11,13-14H2,1-8H3/t16-,17+,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30+,31+,32+/m0/s1 [(1S,3R,7S,8S,9S,10R,11S,12S,13R,14S,17R)-1,3,7,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate 532.38 46192910 BXGC0039380 n.a C30H50O3 YOQAQNKGFOLRGT-VZILIZIISA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@@H]1CC[C@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@@H]1O)(C)C)C)C)C InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,26+,27-,28-,29+,30-/m0/s1 458.38 BXGC0039381 n.a C23H26O8 AZQXQJBTHHOQGP-DSNCRMKZSA-N COC(=O)[C@]12CCCC3=C2[C@@H](O[C@H]1OC(=O)C)C[C@H]([C@@]13C[C@H](OC1=O)c1cocc1)C InChI=1S/C23H26O8/c1-12-9-16-18-15(23(12)10-17(30-20(23)26)14-6-8-28-11-14)5-4-7-22(18,19(25)27-3)21(31-16)29-13(2)24/h6,8,11-12,16-17,21H,4-5,7,9-10H2,1-3H3/t12-,16+,17+,21-,22-,23-/m1/s1 430.16 BXGC0039382 UNDECANEDIOIC ACID C11H20O4 LWBHHRRTOZQPDM-UHFFFAOYSA-N OC(=O)CCCCCCCCCC(=O)O InChI=1S/C11H20O4/c12-10(13)8-6-4-2-1-3-5-7-9-11(14)15/h1-9H2,(H,12,13)(H,14,15) undecanedioic acid 216.14 15816 CHEMBL3183300 BXGC0039383 Centaur X C19H22O4 VFLBRKFVSDXIMN-NOPLWHKLSA-N C/C=C/C#CC#C/C=C/C=C/CC(OC(=O)C)CCOC(=O)C InChI=1S/C19H22O4/c1-4-5-6-7-8-9-10-11-12-13-14-19(23-18(3)21)15-16-22-17(2)20/h4-5,10-13,19H,14-16H2,1-3H3/b5-4+,11-10+,13-12+ [(5E,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate 314.15 5315774 BXGC0039384 Pterosin T C14H18O4 WOVQRZQIOSEMHW-SDBXPKJASA-N OCCc1c(CO)cc2c(c1C)C(=O)[C@H]([C@@H]2O)C InChI=1S/C14H18O4/c1-7-10(3-4-15)9(6-16)5-11-12(7)14(18)8(2)13(11)17/h5,8,13,15-17H,3-4,6H2,1-2H3/t8-,13-/m0/s1 (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one 250.12 21670042 CHEMBL4059681 BXGC0039385 Methyl 5-O-feruloylquinate C18H22O9 CPYDMLXRLHYXSV-JZAYIOOCSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H](C1)O)O InChI=1S/C18H22O9/c1-25-13-7-10(3-5-11(13)19)4-6-15(21)27-14-9-18(24,17(23)26-2)8-12(20)16(14)22/h3-7,12,14,16,19-20,22,24H,8-9H2,1-2H3/b6-4+/t12-,14-,16+,18-/m1/s1 methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate 382.13 102004731 BXGC0039386 Gypsogenin 3-O-Beta-D-Glucuronopyranoside C36H54O10 NUSHOJSYOLRGAX-ALBXZGMBSA-N O=C[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t20-,21+,22+,23-,24-,25-,26+,27-,2 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 646.37 13919535 CHEMBL2043372 BXGC0039387 PMMLIVYPEUJENN-ZIAGYGMSSA-N C15H24 PMMLIVYPEUJENN-ZIAGYGMSSA-N C=C1CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h13-14H,1-2,5-10H2,3-4H3/t13-,14-/m1/s1 (1R,9S)-11,11-dimethyl-4,8-dimethylidenebicyclo[7.2.0]undecane 204.19 14757966 BXGC0039388 n.a C20H24O5 MDBRPWOYUFAZSN-ISHJAKKSSA-N C=CC[C@@]12C[C@@H]([C@H]([C@@H]2O)C(=O)C(=C1)OC)c1ccc(c(c1)OC)OC InChI=1S/C20H24O5/c1-5-8-20-10-13(12-6-7-14(23-2)15(9-12)24-3)17(19(20)22)18(21)16(11-20)25-4/h5-7,9,11,13,17,19,22H,1,8,10H2,2-4H3/t13-,17+,19+,20-/m1/s1 344.16 BXGC0039389 Salvianolic acid E C36H30O16 SOXUSBQFIOBYJU-KPGDJPAXSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C\c1ccc(c(c1/C(=C\c1ccc(c(c1)O)O)/C(=O)OC(C(=O)O)Cc1ccc(c(c1)O)O)O)O InChI=1S/C36H30O16/c37-22-6-1-17(12-26(22)41)11-21(36(50)52-30(35(48)49)16-19-3-8-24(39)28(43)14-19)32-20(4-9-25(40)33(32)45)5-10-31(44)51-29(34(46)47)15-18-2-7-23(38)27(42)13-18/h1-14,29-30,37-43,45H,15-16H2,(H,46,47)(H,48,49)/b10-5-,21-11+ 2-[(Z)-3-[2-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 102120844 BXGC0039390 Desoxyrhaponticin C21H24O8 MFMQRDLLSRLUJY-JGOUSXGWSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C\c3ccc(cc3)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2-/t17-,18-,19+,20-,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 404.15 11795500 CHEMBL464004 BXGC0039391 Pleiocarpamine C20H22N2O2 NTMOAQDHNZYZMZ-GBNQBNCQSA-N COC(=O)[C@@H]1[C@H]2C[C@H]3c4n1c1ccccc1c4CCN3C/C/2=C\C InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3+/t15-,17-,19-/m0/s1 322.17 10448813 BXGC0039392 zeta Carotene C40H60 BIWLELKAFXRPDE-WTXAYMOSSA-N C/C(=C\C=C\C=C(\C=C\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene 540.47 5280788 BXGC0039393 Vibsanin K C25H36O7 IWBJGUXNIZBHTO-TVMFGEKRSA-N OOC(/C=C/C[C@@]1(C)CC=C(C(=O)[C@H]([C@@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)(C)C InChI=1S/C25H36O7/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)32-30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21-,25-/m0/s1 [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 448.25 10718318 BXGC0039394 psoralenoside C17H18O9 XRLPSAYLYDMYGX-UETKAVOHSA-N OC[C@H]1O[C@@H](Oc2cc3occc3cc2/C=C\C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1-/t12-,14-,15+,16-,17-/m1/s1 (Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid 366.1 11508879 CHEMBL4213781 BXGC0039395 2alpha,3beta-Dihydroxy-2,19-epoxy-5alpha-pregnane-16-one C21H32O4 YTQLYPLDMHKTML-JHZVCAIQSA-N CC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]31CO[C@](C3)(O)[C@@H](C2)O InChI=1S/C21H32O4/c1-3-14-17(22)9-16-13-5-4-12-8-18(23)21(24)10-20(12,11-25-21)15(13)6-7-19(14,16)2/h12-16,18,23-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18+,19+,20+,21-/m0/s1 348.23 21634667 BXGC0039396 n.a C19H26O6 IUCVWQKXCCLBGN-XZONLQQJSA-N CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(OC(=O)C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2 InChI=1S/C19H26O6/c1-10-7-6-8-14-9-19(24-13(4)21)15(11(2)17(22)25-19)16(18(10,14)5)23-12(3)20/h10,14,16H,6-9H2,1-5H3/t10-,14+,16+,18+,19-/m0/s1 350.17 BXGC0039397 Athraquinones A C14H8O4 RGCKGOZRHPZPFP-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1ccc(c2O)O InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H 1,2-dihydroxyanthracene-9,10-dione 240.04 6293 50206434 CHEMBL55814 BXGC0039398 n.a C12H14O2 QOGAOZMNHRUYIJ-LBPRGKRZSA-N O=C1CC[C@@]2(C(=C1)C(=CC(=O)C2)C)C InChI=1S/C12H14O2/c1-8-5-10(14)7-12(2)4-3-9(13)6-11(8)12/h5-6H,3-4,7H2,1-2H3/t12-/m0/s1 190.1 BXGC0039399 enterocarpam I C18H15NO5 ZVCOGBCCWNHWGZ-UHFFFAOYSA-N COc1cccc2c1c(OC)c1N=C(c3c1c2c(OC)c(c3)O)O InChI=1S/C18H15NO5/c1-22-11-6-4-5-8-12(11)17(24-3)15-13-9(18(21)19-15)7-10(20)16(23-2)14(8)13/h4-7,20H,1-3H3,(H,19,21) 325.1 10358940 CHEMBL519867 BXGC0039400 Protoveratrines C41H63NO14 HYTGGNIMZXFORS-KSUKFXFZSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)OC4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-, 793.42 17751037 BXGC0039401 Geranyl isobutyrate C14H24O2 OGJYXQFXLSCKTP-UKTHLTGXSA-N C/C(=C\COC(=O)C(C)C)/CCC=C(C)C InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3/b13-9+ [(2E)-3,7-dimethylocta-2,6-dienyl] 2-methylpropanoate 224.18 6086514 BXGC0039402 Paeonolide C20H28O12 IDZZECHGWAZTIB-SBJDUPFUSA-N COc1ccc(c(c1)O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)C(=O)C InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13-,14-,15+,16-,17-,18-,19-,20+/m0/s1 1-[4-methoxy-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone 460.16 53384409 BXGC0039403 Nigakilactone C C24H34O7 JFFUKRBVELYCPJ-FIKFPIMESA-N CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C=C(C1=O)OC)C InChI=1S/C24H34O7/c1-11-8-16(28-6)22(27)24(5)14(11)9-17-23(4)15(10-18(26)31-17)12(2)19(29-7)20(21(23)24)30-13(3)25/h8,11-12,14-15,17,19-21H,9-10H2,1-7H3/t11-,12-,14+,15+,17-,19+,20-,21+,23-,24+/m1/s1 434.23 185556 BXGC0039404 Normuscopyridine C15H23N YZPIVPVXEUAVNR-UHFFFAOYSA-N C1CCCCCCCc2nc(CC1)ccc2 InChI=1S/C15H23N/c1-2-4-6-8-11-15-13-9-12-14(16-15)10-7-5-3-1/h9,12-13H,1-8,10-11H2 16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene 217.18 5316410 BXGC0039405 jasminoside R C22H34O12 LFAZJMJJLQUOPK-NQAKZDGPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)C3=C(C)C=CCC3(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H34O12/c1-9-5-4-6-22(2,3)12(9)19(30)34-21-18(29)16(27)14(25)11(33-21)8-31-20-17(28)15(26)13(24)10(7-23)32-20/h4-5,10-11,13-18,20-21,23-29H,6-8H2,1-3H3/t10-,11-,13-,14-,15+,16+,17-,18-,20-,21+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexa-1,3-diene-1-carboxylate 490.21 71552546 CHEMBL2316920 BXGC0039406 8-Hydroxy-2-[(1S)-1-Hydroxyethyl]-Naphtho[2,3-B]Furan-4,9-Dione C14H10O5 CKCXAMWUYPZVFL-LURJTMIESA-N C[C@@H](c1cc2c(o1)C(=O)c1c(C2=O)cccc1O)O InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1 8-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione 258.05 442752 CHEMBL611052 BXGC0039407 Zerumbone Epoxide C15H22O2 UXYYOHOTPOQJPD-OEPOZYLCSA-N O=C1/C=C/C(C)(C)C[C@@H]2[C@@](CC/C=C/1\C)(O2)C InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15-/m1/s1 (1R,4E,7E,11R)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one 234.16 11368318 50242109 CHEMBL512339 BXGC0039408 5,7,2'-Trimethoxyflavone C18H16O5 IAVDTHSFRQVKKU-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)c1ccccc1OC InChI=1S/C18H16O5/c1-20-11-8-16(22-3)18-13(19)10-15(23-17(18)9-11)12-6-4-5-7-14(12)21-2/h4-10H,1-3H3 5,7-dimethoxy-2-(2-methoxyphenyl)chromen-4-one 312.1 5322103 BXGC0039409 n.a C18H18O6 PCAFGGQXOZHYOM-LKFCYVNXSA-N O=Cc1c2[C@@H](C)[C@H](O)C=Cc2c(c2c1c(COC(=O)C)co2)OC InChI=1S/C18H18O6/c1-9-14(21)5-4-12-15(9)13(6-19)16-11(7-23-10(2)20)8-24-18(16)17(12)22-3/h4-6,8-9,14,21H,7H2,1-3H3/t9-,14+/m0/s1 330.11 BXGC0039410 Garcimultiflorone D C38H52O7 BWJVAZLOCUCVOO-DDFNXOHMSA-N CC(=CC[C@@H](C(=C)C)C[C@@]12C[C@@H](CC=C(C)C)C([C@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CCC(O)(C)C)(C)C)C InChI=1S/C38H52O7/c1-22(2)11-13-26(24(5)6)20-37-21-27(15-12-23(3)4)36(9,10)38(34(37)44,18-17-35(7,8)45)33(43)30(32(37)42)31(41)25-14-16-28(39)29(40)19-25/h11-12,14,16,19,26-27,39-40,42,45H,5,13,15,17-18,20-21H2,1-4,6-10H3/t26-,27-,37-,38+/m1/s1 620.37 CHEMBL1215427 BXGC0039411 [(E)-2-methyl-4-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]but-2-enyl] Acetate C17H22O6 WHQQRQUYKZUAEE-BJMVGYQFSA-N C/C(=C\Cc1c(O)cc(c(c1O)C(=O)C(C)C)O)/COC(=O)C InChI=1S/C17H22O6/c1-9(2)16(21)15-14(20)7-13(19)12(17(15)22)6-5-10(3)8-23-11(4)18/h5,7,9,19-20,22H,6,8H2,1-4H3/b10-5+ [(E)-2-methyl-4-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]but-2-enyl] acetate 322.14 9797226 BXGC0039412 Acetylamarolide C22H30O7 XLQVKFMTKLRTHY-NKYWQNLBSA-N CC(=O)O[C@H]1C(C)[C@@H]2CC(=O)O[C@H]3[C@@]2(C(C1=O)[C@]1(C)C(C3)C(C)CC(C1=O)O)C InChI=1S/C22H30O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)18(28-11(3)23)17(26)19(21)22/h9-10,12-15,18-19,24H,6-8H2,1-5H3/t9?,10?,12?,13-,14?,15+,18-,19?,21+,22-/m0/s1 406.2 5315484 BXGC0039413 n.a C32H34O8 JPZXJOJPYHMRTB-DBDKFTSASA-N COc1cc(OC)c2=C(O)[C@H]3[C@@H](C(=c2c1)c1ccc2c(c1O)c(O)c1c(c2)C[C@@](CC1=O)(C)O)C[C@@H](O[C@@H]3C)C InChI=1S/C32H34O8/c1-14-8-20-24(15(2)40-14)30(35)28-21(10-18(38-4)11-23(28)39-5)27(20)19-7-6-16-9-17-12-32(3,37)13-22(33)25(17)31(36)26(16)29(19)34/h6-7,9-11,14-15,20,24,34-37H,8,12-13H2,1-5H3/t14-,15+,20-,24+,32+/m0/s1 546.23 BXGC0039414 (+)-Artecalin C15H20O4 CDBASCXKUBOQGK-PFFVFGBXSA-N O=C1C[C@@H](O)[C@]2([C@H]([C@@H]1C)[C@H]1OC(=O)C(=C)[C@@H]1CC2)C InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h8-9,11-13,17H,1,4-6H2,2-3H3/t8-,9+,11-,12-,13+,15+/m1/s1 (3aS,5aR,6R,9S,9aS,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9,9a,9b-octahydrobenzo[g][1]benzofuran-2,8-dione 264.14 12097072 BXGC0039415 [(3R)-5-Methoxy-2,2,8-Trimethyl-6-Oxo-3,4-Dihydropyrano[3,2-G]Chromen-3-Yl] 2-Methylpropanoate C20H24O6 YLXXSWJDIFLXSG-MRXNPFEDSA-N COc1c2C[C@@H](OC(=O)C(C)C)C(Oc2cc2c1c(=O)cc(o2)C)(C)C InChI=1S/C20H24O6/c1-10(2)19(22)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)23-6)13(21)7-11(3)24-15/h7,9-10,16H,8H2,1-6H3/t16-/m1/s1 [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate 360.16 11068391 CHEMBL518222 BXGC0039416 clausine Z C13H9NO3 FKDULSCBYNXNMP-UHFFFAOYSA-N O=Cc1cc(O)c2c(c1)c1cc(O)ccc1[nH]2 InChI=1S/C13H9NO3/c15-6-7-3-10-9-5-8(16)1-2-11(9)14-13(10)12(17)4-7/h1-6,14,16-17H 227.06 11436094 CHEMBL1927323 BXGC0039417 ginkgolide K C20H22O9 MGXAKXRVQRODDX-SURJIONSSA-N O=C1O[C@@H]2C(=C1C)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3/t7-,8+,10+,11-,12-,16-,18?,19-,20+/m0/s1 406.13 102594489 BXGC0039418 biochanin A C16H12O5 WUADCCWRTIWANL-UHFFFAOYSA-M COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)[O-] InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1 7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-5-olate 283.06 25203224 BXGC0039419 n.a C21H28O6 ULXVHDBQEPWLDR-PPUWAGDWSA-N O=C1O[C@@H]2CO[C@]3([C@@H]2C(=CO3)CC[C@@H]2[C@@H]1CC=C1[C@]2(C)C[C@H]([C@@H](C1)O)O)C InChI=1S/C21H28O6/c1-20-8-16(23)15(22)7-12(20)4-5-13-14(20)6-3-11-9-25-21(2)18(11)17(10-26-21)27-19(13)24/h4,9,13-18,22-23H,3,5-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,20-,21-/m0/s1 376.19 BXGC0039420 Regaloside A C18H24O10 PADHSFRQMFRWLS-BFQBLSCMSA-N OC[C@H]1O[C@@H](OC[C@@H](COC(=O)/C=C/c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13-,15-,16+,17-,18-/m1/s1 [(2S)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 400.14 15589787 BXGC0039421 Kayeassamin E C21H26O6 XJMZUXUWUKIMKA-AWEZNQCLSA-N CCCC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)c(cc(=O)o2)[C@H](CC)O InChI=1S/C21H26O6/c1-5-7-15(23)18-19(25)12(9-8-11(3)4)21-17(20(18)26)13(14(22)6-2)10-16(24)27-21/h8,10,14,22,25-26H,5-7,9H2,1-4H3/t14-/m0/s1 6-butanoyl-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(3-methylbut-2-enyl)chromen-2-one 374.17 25141330 CHEMBL488456 BXGC0039422 betulinic acid C30H48O3 QGJZLNKBHJESQX-ULZDWRHHSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 456.36 485711 CHEMBL519059 BXGC0039423 exo-Isocamphanone C10H16O TZAXGXBLCOILBQ-UHFFFAOYSA-N O=C1CC2CC1C(C2(C)C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(8)11)10(6,2)3/h6-8H,4-5H2,1-3H3 2,2,3-trimethylbicyclo[2.2.1]heptan-5-one 152.12 376006 CHEMBL1972894 BXGC0039424 n.a C22H28O5 BUIGVZOGLRDZCC-SPPOGVHBSA-N CC(=O)OC[C@]12CC[C@H]([C@]([C@H]2C=CC=C1C(=O)O)(C)CCc1cocc1)C InChI=1S/C22H28O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h4-6,9,12-13,15,19H,7-8,10-11,14H2,1-3H3,(H,24,25)/t15-,19-,21+,22-/m1/s1 372.19 BXGC0039425 n.a C20H35Br2ClO3 LSOZDDIWYCQPCC-FQJWRULHSA-N ClC[C@H]([C@]1(C)CC[C@H]([C@](O1)(C)CC[C@H]1[C@](C)(O)CC[C@H](C1(C)C)Br)Br)O InChI=1S/C20H35Br2ClO3/c1-17(2)13(18(3,25)9-7-14(17)21)6-10-19(4)15(22)8-11-20(5,26-19)16(24)12-23/h13-16,24-25H,6-12H2,1-5H3/t13-,14-,15-,16-,18-,19+,20+/m1/s1 (1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-1,3,3-trimethylcyclohexan-1-ol 516.06 23425507 BXGC0039426 trans-Khellactone C14H14O5 HKXQUNNSKMWIKJ-WCQYABFASA-N O=c1ccc2c(o1)c1c(cc2)OC([C@@H]([C@H]1O)O)(C)C InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m0/s1 (9R,10S)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one 262.08 9992853 CHEMBL72096 BXGC0039427 n.a C34H40O9 YWPUDSYPVZVGNW-RUEIIJHESA-N CO[C@H]1[C@@H]2C[C@@H]3[C@]4([C@@H]1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=CC(O4)(C)C)[C@@](C2=O)(C/C=C(\C(=O)O)/C)OC3(C)C InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/b17-11-/t20-,21-,23+,28-,33-,34-/m0/s1 592.27 10507667 BXGC0039428 picein C14H18O7 GOZCEKPKECLKNO-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 298.11 92123 CHEMBL1512620 BXGC0039429 n.a C20H16NO4 SBZIYRCMLOYTLK-UHFFFAOYSA-N COc1c(O)ccc2=C3[C](N(C=c12)C)c1cc2OCOc2cc1C=C3 InChI=1S/C20H16NO4/c1-21-9-15-12(5-6-16(22)20(15)23-2)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9,22H,10H2,1-2H3 335.12 BXGC0039430 PBLALJOWRGPTAX-XUGNFZLMSA-N C19H30O3 PBLALJOWRGPTAX-XUGNFZLMSA-N O[C@@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H30O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-15,17,20,22H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18-,19+/m1/s1 (3R,5S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 306.22 15929496 BXGC0039431 Sucutinirane E C22H32O4 YFPBRZZBJVPWPJ-QMXKAFJASA-N CC(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C InChI=1S/C22H32O4/c1-12-14-7-10-25-16(14)11-15-17(12)18(24)19(26-13(2)23)20-21(3,4)8-6-9-22(15,20)5/h7,10,12,15,17-20,24H,6,8-9,11H2,1-5H3/t12-,15-,17-,18+,19-,20-,22+/m0/s1 [(4aS,5R,6R,6aS,7R,11aS,11bR)-6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate 360.23 44130070 CHEMBL557897 BXGC0039432 solasodine C27H43NO2 KWVISVAMQJWJSZ-RQOMMASJSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1C([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22?,23+,24?,25+,26+,27-/m1/s1 413.33 102515074 BXGC0039433 3-cis-Coumaroylmaslinic acid C39H54O6 KWLOAKAXMOYBRK-JHXZZHGESA-N O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)/C=C\c1ccc(cc1)O InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10-/t27-,28+,29-,30+,32-,36-,37+,38+ (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 618.39 101001054 BXGC0039434 n.a C26H34O12 GCXIISSOWSXMCD-FBJSZYIFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4([C@@]2(O)C(=O)O[C@H]4C[C@H]2[C@@]3(C)C[C@H](OC2=O)c2ccoc2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O12/c1-24-8-13(11-5-6-34-10-11)35-21(31)12(24)7-17-25(2)15(24)3-4-16(26(25,33)23(32)38-17)37-22-20(30)19(29)18(28)14(9-27)36-22/h5-6,10,12-20,22,27-30,33H,3-4,7-9H2,1-2H3/t12-,13+,14-,15+,16+,17+,18-,19+,20-,22+,24-,25+,26+/m1/s1 538.21 BXGC0039435 Ethyl caffeate C11H12O4 WDKYDMULARNCIS-UHFFFAOYSA-N CCOC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3 ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate 208.07 66883 BXGC0039436 Procyanidin B5 C30H26O12 GMISZFQPFDAPGI-CVJZBMGUSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 124017 CHEMBL506487 BXGC0039437 n.a C21H32O4 WIIQVKGOURUQEV-DADBAOPHSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@]1(C)O[C@H]1C=O)C InChI=1S/C21H32O4/c1-14-7-8-16-19(2,10-6-11-20(16,3)18(23)24-5)15(14)9-12-21(4)17(13-22)25-21/h13,15-17H,1,6-12H2,2-5H3/t15-,16+,17-,19+,20-,21+/m0/s1 348.23 BXGC0039438 n.a C21H26O5 RLOXNCZVTMZVET-UHFFFAOYSA-N COc1ccc(cc1)CCCCC(=O)CCc1ccc(c(c1O)OC)O InChI=1S/C21H26O5/c1-25-18-12-7-15(8-13-18)5-3-4-6-17(22)11-9-16-10-14-19(23)21(26-2)20(16)24/h7-8,10,12-14,23-24H,3-6,9,11H2,1-2H3 1-(2,4-dihydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-one 358.18 72708396 BXGC0039439 Triptersinin D C34H39NO11 NNKJYMDNJZVRFF-UDQGFCAVSA-N O=C(O[C@H]1CC[C@]([C@@]23[C@]1(COC(=O)C)[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)C)[C@H]([C@H]3O)C(O2)(C)C)(C)O)/C=C\c1ccccc1 InChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3/b14-13-/t24-,26+,27+,28+,29+,32-,33-,34-/m0/s 637.25 71524357 CHEMBL2335693 BXGC0039440 6',7'-Epoxybergamottin C21H22O5 OOKSPQLCQUBEKU-INMULRNOSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CC[C@H]1OC1(C)C InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1 4-[(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one 354.15 92974545 BXGC0039441 n.a C26H30O15 KZEPLPWDYJQTLY-ZHVPDQJESA-N COc1cc(ccc1O)C(=O)C(=O)c1ccc(cc1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H30O15/c1-37-16-6-10(2-5-13(16)27)18(30)19(31)12-4-3-11(7-14(12)28)40-26-24(36)22(34)21(33)17(41-26)9-39-25-23(35)20(32)15(29)8-38-25/h2-7,15,17,20-29,32-36H,8-9H2,1H3/t15-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 582.16 BXGC0039442 2,6-Dihydroxyl-4-Methoxyldihydrochalcone C16H16O4 MDMCODCJMHTFIZ-UHFFFAOYSA-N COc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1 InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one 272.1 169676 CHEMBL486009 BXGC0039443 Trachylobane C20H32 JTJZAWZRQPNBLR-MZGDTODISA-N C[C@]12C[C@@]34C[C@H]1[C@H]2C[C@H]4[C@]1([C@H](CC3)C(C)(C)CCC1)C InChI=1S/C20H32/c1-17(2)7-5-8-18(3)15(17)6-9-20-11-14-13(10-16(18)20)19(14,4)12-20/h13-16H,5-12H2,1-4H3/t13-,14+,15-,16+,18-,19-,20+/m1/s1 272.25 101285934 BXGC0039444 Methyl L-pyroglutamate C6H9NO3 HQGPKMSGXAUKHT-BYPYZUCNSA-N COC(=O)[C@@H]1CCC(=N1)O InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1 methyl (2S)-5-oxopyrrolidine-2-carboxylate 143.06 78646 CHEMBL4238146 BXGC0039445 11-Hydroxy-12-hydroisodaucenal C15H24O2 WPMQNEQQAADIBR-YDHLFZDLSA-N O=CC1=CC[C@@]2([C@@H](CC1)[C@H](CC2)C(O)(C)C)C InChI=1S/C15H24O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h6,10,12-13,17H,4-5,7-9H2,1-3H3/t12-,13-,15-/m0/s1 (3S,3aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,5,8-hexahydro-1H-azulene-6-carbaldehyde 236.18 15109132 BXGC0039446 n.a C15H22O4 LKVKWNDXOWODLO-NILFDRSVSA-N OC[C@H](CC(=O)C[C@@]1(C)CC[C@@H](O1)c1cocc1)C InChI=1S/C15H22O4/c1-11(9-16)7-13(17)8-15(2)5-3-14(19-15)12-4-6-18-10-12/h4,6,10-11,14,16H,3,5,7-9H2,1-2H3/t11-,14+,15+/m0/s1 266.15 BXGC0039447 [(1S,4As,5R,7S,7As)-4A,5-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,5,6,7A-Tetrahydrocyclopenta[C]Pyran-7-Yl] Acetate C17H26O11 CAFTUQNGDROXEZ-XBDCZORHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1 [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate 406.15 9978650 50250347 CHEMBL523290 BXGC0039448 Erythroglaucin C16H12O6 VUUONEBXXLQCQX-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C InChI=1S/C16H12O6/c1-6-3-9(17)12-13(14(6)19)15(20)8-4-7(22-2)5-10(18)11(8)16(12)21/h3-5,17-19H,1-2H3 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione 300.06 10152 CHEMBL463597 BXGC0039449 3-Propyloctahydro-2H-thiochromene C12H22S LTYZIWJVIXVTJM-UHFFFAOYSA-N CCCC1CSC2C(C1)CCCC2 InChI=1S/C12H22S/c1-2-5-10-8-11-6-3-4-7-12(11)13-9-10/h10-12H,2-9H2,1H3 3-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromene 198.14 593093 BXGC0039450 n.a C67H110O36 HXDDBVXTMSCRNG-KDIVWSPUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H InChI=1S/C67H110O36/c1-23(19-89-59-49(83)45(79)42(76)34(16-68)95-59)8-13-67(88)24(2)38-33(103-67)15-30-28-7-6-26-14-27(9-11-65(26,4)29(28)10-12-66(30,38)5)94-64-57(102-61-50(84)44(78)39(73)25(3)93-61)52(86)54(36(18-70)97-64)100-63-53(87)56(43(77)35(17-69) 1490.68 BXGC0039451 erythribyssin N C21H18O5 IPNXSQTYICCBKP-UHFFFAOYSA-N COc1ccc2c(c1CC=C(C)C)oc1c2c(=O)oc2c1ccc(c2)O InChI=1S/C21H18O5/c1-11(2)4-6-13-16(24-3)9-8-15-18-20(26-19(13)15)14-7-5-12(22)10-17(14)25-21(18)23/h4-5,7-10,22H,6H2,1-3H3 3-hydroxy-9-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one 350.12 46210318 CHEMBL1098278 BXGC0039452 (-)-Cycloxanthochymol C38H50O6 RALMOKVINHMHFN-LPSZMIQCSA-N CC(=C)CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C([C@](C3=O)(C(=O)C(=C2OC1(C)C)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11,13,16-17,19,26-27,39-40H,3,12,14-15,18,20-21H2,1-2,4-10H3/t26-,27+,37+,38+/m1/s1 602.36 23244759 CHEMBL1098252 BXGC0039453 n.a C15H22O3 SAZXHDLQQODFPM-NFOTXUCKSA-N C[C@H]1CC(=O)[C@]([C@H]2[C@@H]1CC(=O)C(=C2)C)(O)C(C)C InChI=1S/C15H22O3/c1-8(2)15(18)12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,18H,6-7H2,1-4H3/t9-,11+,12+,15-/m0/s1 250.16 BXGC0039454 1-O-Galloyl-2-O,3-O-[[4',5,5',6,6'-pentahydroxy-4-[2,3,4-trihydroxy-6-[[[4-deoxy-1-O,6-O-digalloyl-2-O,3-O-[(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl)dicarbonyl]-beta-D-glucopyranos]-4-yl]oxycarbonyl]phenoxy]-[1,1'-biphenyl]-2,2'-diyl]dicarbony C82H56O52 QWKVPQOCGYJDNW-KSIGNPRKSA-N Oc1cc(C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@H]3[C@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1O)O)Oc1cc2C(=O)O[C@H]3[C@@H](O[C@H]4[C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1c1c( InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)122-14-39-66(68-69(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)131-78(119)23-11-36(93)53(101)60(108)44(23)43-21(76(117)130-68)9-34(91)52(100)59(43)107)128-80(121)25-12-37(94)55(103)63(111)64(25)1 1872.17 16166318 BXGC0039455 Bugbanoside C C37H56O12 NFOOVHOBJKNSCB-BWMQIKCRSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@@H]([C@@H](CC(=O)[C@@H](C(O)(C)C)O)C)C(=O)[C@@H]2O)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H56O12/c1-17(13-19(39)29(44)33(5,6)46)25-27(42)30(45)34(7)22-10-9-21-32(3,4)23(49-31-28(43)26(41)20(40)15-47-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)48-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-46H,9,11-16H2,1-8H3/t17-,20+,21+,23+,24-,25+, 692.38 15894670 BXGC0039456 Curculigosaponin G C42H70O13 KWTHRQIVEUTZGR-XHGPPUBJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34C(C2(C)C)CCC2[C@@]4(C3)C(O)C[C@]3(C2(C)C[C@@H](C3C(CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C42H70O13/c1-19(2)22(44)10-9-20(3)29-23(45)15-39(7)26-12-11-25-38(5,6)28(13-14-41(25)18-42(26,41)27(46)16-40(29,39)8)54-37-35(33(50)31(48)24(17-43)53-37)55-36-34(51)32(49)30(47)21(4)52-36/h19-21,23-37,43,45-51H,9-18H2,1-8H3/t20?,21-,23-,24+,25?,2 782.48 6325001 BXGC0039457 Decursidin C24H26O7 SYRXQLPUGCYKFH-PKTZIBPZSA-N O=C(C=C(C)C)O[C@H]1[C@H](OC(=O)C=C(C)C)C(C)(C)Oc2c1cc1ccc(=O)oc1c2 InChI=1S/C24H26O7/c1-13(2)9-20(26)29-22-16-11-15-7-8-19(25)28-17(15)12-18(16)31-24(5,6)23(22)30-21(27)10-14(3)4/h7-12,22-23H,1-6H3/t22-,23+/m1/s1 [(3S,4R)-2,2-dimethyl-3-(3-methylbut-2-enoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl] 3-methylbut-2-enoate 426.17 15521791 BXGC0039458 cypellocarpin C C26H32O11 OUBDJJFZUQGQLU-ZHFYLPRNSA-N O[C@@H]1[C@@H](COC(=O)C2=CC[C@@H](CC2)C(O)(C)C)O[C@H]([C@@H]([C@H]1O)O)Oc1cc(O)c2c(c1)oc(cc2=O)C InChI=1S/C26H32O11/c1-12-8-16(27)20-17(28)9-15(10-18(20)35-12)36-25-23(31)22(30)21(29)19(37-25)11-34-24(32)13-4-6-14(7-5-13)26(2,3)33/h4,8-10,14,19,21-23,25,28-31,33H,5-7,11H2,1-3H3/t14-,19+,21+,22-,23+,25+/m0/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate 520.19 10625791 CHEMBL247486 BXGC0039459 Pteroside C C20H28O8 VKDMMOFAMUXTQZ-AKMQMZFLSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@@H]([C@H]3O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13-,15-,17-,18+,19-,20-/m1/s1 (2R,3R)-3-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 396.18 169728 BXGC0039460 Emetamine C29H36N2O4 MBYXEBXZARTUSS-HMHJJOSWSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1 (2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine 476.27 442217 BXGC0039461 6-Methyl-7-O-methylaromadendrin C17H16O6 MGHMBAZWBKOORJ-DLBZAZTESA-N COc1cc2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2c(c1C)O)O InChI=1S/C17H16O6/c1-8-11(22-2)7-12-13(14(8)19)15(20)16(21)17(23-12)9-3-5-10(18)6-4-9/h3-7,16-19,21H,1-2H3/t16-,17+/m0/s1 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-2,3-dihydrochromen-4-one 316.09 102004632 BXGC0039462 n.a C13H14O2 IHHLOXKFNJFHQE-XEHSLEBBSA-N CC#CC#CC#C/C=C/CC[C@@H](CO)O InChI=1S/C13H14O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h8-9,13-15H,10-12H2,1H3/b9-8+/t13-/m0/s1 202.1 BXGC0039463 n.a C38H42N2O6 IAFYZOROUCWFHK-QOLADOFQSA-N COc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(cc1)OC1=C[C@@]2(C=CC1=O)C[C@@H]1c3c2c(OC)c(OC)cc3CCN1C)C InChI=1S/C38H42N2O6/c1-39-15-12-24-18-31(42-3)32(43-4)20-27(24)28(39)17-23-7-9-26(10-8-23)46-34-22-38(14-11-30(34)41)21-29-35-25(13-16-40(29)2)19-33(44-5)37(45-6)36(35)38/h7-11,14,18-20,22,28-29H,12-13,15-17,21H2,1-6H3/t28-,29+,38+/m0/s1 622.3 BXGC0039464 (-)-tembamide C16H17NO3 NICURWGAEFHESQ-OAHLLOKOSA-N COc1ccc(cc1)[C@@H](CN=C(c1ccccc1)O)O InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)/t15-/m1/s1 N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide 271.12 6482976 CHEMBL453171 BXGC0039465 Datumetine C16H21NO3 JOROTINCCHPFDK-UHFFFAOYSA-N COc1ccc(cc1)C(=O)OC1CC2CCC(C1)N2C InChI=1S/C16H21NO3/c1-17-12-5-6-13(17)10-15(9-12)20-16(18)11-3-7-14(19-2)8-4-11/h3-4,7-8,12-13,15H,5-6,9-10H2,1-2H3 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-methoxybenzoate 275.15 5316307 BXGC0039466 n.a C16H25Cl6NO4 SDCSLPMDBRNYJO-QFOLPQNPSA-N COC(=O)C([C@@H]([C@H](C[C@@H](C(Cl)(Cl)Cl)C)N=C(C[C@@H](C(Cl)(Cl)Cl)C)O)O)(C)C InChI=1S/C16H25Cl6NO4/c1-8(15(17,18)19)6-10(12(25)14(3,4)13(26)27-5)23-11(24)7-9(2)16(20,21)22/h8-10,12,25H,6-7H2,1-5H3,(H,23,24)/t8-,9-,10-,12+/m0/s1 504.99 BXGC0039467 Chelidonine C20H19NO5 GHKISGDRQRSCII-ZOCIIQOWSA-N CN1Cc2c([C@@H]3[C@H]1c1cc4OCOc4cc1C[C@@H]3O)ccc1c2OCO1 InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 353.13 197810 CHEMBL496867 BXGC0039468 n.a C28H32O6 BFNKXBFOHIOEKV-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(CC=C(C)C)c(c2c1CCC(O2)(C)C)O)C InChI=1S/C28H32O6/c1-14(2)7-9-16-19(29)13-20-22(23(16)30)25(32)21-17-11-12-28(5,6)34-27(17)24(31)18(26(21)33-20)10-8-15(3)4/h7-8,13,29-31H,9-12H2,1-6H3 464.22 BXGC0039469 Triptersinin K C31H36O14 KTFFOTYEMQOLKB-HQRXZHMLSA-N CC(=O)OC[C@]12[C@H](CC[C@]([C@@]32OC([C@H]([C@H]([C@H]1OC(=O)c1ccoc1)OC(=O)C)[C@H]3OC(=O)C)(C)C)(C)O)OC(=O)c1ccoc1 InChI=1S/C31H36O14/c1-16(32)40-15-30-21(43-26(35)19-8-11-38-13-19)7-10-29(6,37)31(30)24(42-18(3)34)22(28(4,5)45-31)23(41-17(2)33)25(30)44-27(36)20-9-12-39-14-20/h8-9,11-14,21-25,37H,7,10,15H2,1-6H3/t21-,22+,23+,24+,25+,29-,30-,31-/m0/s1 632.21 71524364 CHEMBL2335700 BXGC0039470 Massonianoside B C25H32O10 PHHIEOZUONPPQY-UWIRBJOYSA-N OCCCc1cc2C(CO)C(Oc2c(c1)O)c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C25H32O10/c1-12-20(29)21(30)22(31)25(33-12)34-18-6-5-14(10-19(18)32-2)23-16(11-27)15-8-13(4-3-7-26)9-17(28)24(15)35-23/h5-6,8-10,12,16,20-23,25-31H,3-4,7,11H2,1-2H3/t12-,16?,20+,21+,22+,23?,25-/m0/s1 (2S,3R,4R,5S,6S)-2-[4-[7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol 492.2 11968731 BXGC0039471 3-hexenyl-beta-glucopyranoside C12H22O6 OZIPFYKAIOOVEJ-WQPBHKFLSA-N CC/C=C/CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/b4-3+/t8-,9-,10+,11-,12-/m1/s1 (2R,3R,4S,5S,6R)-2-[(E)-hex-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 262.14 5318046 CHEMBL2152486 BXGC0039472 Narcissin C28H32O16 UIDGLYUNOUKLBM-GEBJFKNCSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 5481663 CHEMBL258394 BXGC0039473 n.a C28H44O4 DOIMWOSWVYLKKV-NLHDQFFUSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CC=C([C@@H]2O)C(=O)C)C)OC(=O)C)C)C InChI=1S/C28H44O4/c1-8-25(4)13-9-14-26(5)20(25)12-15-27(6)21-11-10-19(17(2)29)24(31)28(21,7)23(16-22(26)27)32-18(3)30/h10,20-24,31H,8-9,11-16H2,1-7H3/t20-,21-,22+,23-,24-,25-,26-,27-,28+/m0/s1 [(1S,4aS,4bR,6S,6aS,7R,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate 444.32 16680129 CHEMBL224775 BXGC0039474 Tribulusterin C16H12N2O2 YFNWKBJECXFSDK-UHFFFAOYSA-N OCc1ccoc1c1nccc2c1[nH]c1c2cccc1 InChI=1S/C16H12N2O2/c19-9-10-6-8-20-16(10)15-14-12(5-7-17-15)11-3-1-2-4-13(11)18-14/h1-8,18-19H,9H2 [2-(9H-pyrido[3,4-b]indol-1-yl)furan-3-yl]methanol 264.09 4867627 CHEMBL4205751 BXGC0039475 n.a C19H28O4 NDNYWDRLRPSNOT-QDVJHEOESA-N O[C@H]1C[C@@H]2[C@](C1)(C)CC(=O)[C@]1([C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)O InChI=1S/C19H28O4/c1-17-9-13(21)8-15(17)14-4-3-11-7-12(20)5-6-18(11,2)19(14,23)16(22)10-17/h11,13-15,21,23H,3-10H2,1-2H3/t11-,13-,14-,15-,17-,18-,19-/m0/s1 (5S,8S,9R,10S,13S,14S,16S)-9,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11-dione 320.2 99571358 BXGC0039476 Eriodictyol C15H12O6 SBHXYTNGIZCORC-ZDUSSCGKSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 440735 ERD 50325671 CHEMBL8996 BXGC0039477 4,7-Dimethylundecane C13H28 IEVWHTVOIZEXCC-UHFFFAOYSA-N CCCCC(CCC(CCC)C)C InChI=1S/C13H28/c1-5-7-9-13(4)11-10-12(3)8-6-2/h12-13H,5-11H2,1-4H3 4,7-dimethylundecane 184.22 519389 BXGC0039478 Gentianose C18H32O16 MUPFEKGTMRGPLJ-WSCXOGSTSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 117678 BXGC0039479 6''-O-p-Coumaroylgenipingentiobioside C32H40O17 QIWWLKDHHMGRQL-SKMDTYRSSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)/C=C\c3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H40O17/c1-43-29(42)18-11-45-30(22-15(10-33)5-8-17(18)22)49-32-28(41)26(39)24(37)20(48-32)13-46-31-27(40)25(38)23(36)19(47-31)12-44-21(35)9-4-14-2-6-16(34)7-3-14/h2-7,9,11,17,19-20,22-28,30-34,36-41H,8,10,12-13H2,1H3/b9-4-/t17-,19-,20-,22-,23-, methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 696.23 10842393 BXGC0039480 (1R,2R,3R,7S,8R)-3-(Hydroxymethyl)-2,3,5,6,7,8-Hexahydro-1H-Pyrrolizine-1,2,7-Triol C8H15NO4 AIQMLBKBQCVDEY-OZRXBMAMSA-N OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1CC[C@@H]2O)O InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8-/m1/s1 (1R,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 189.1 442628 CHEMBL2219815 BXGC0039481 9,10-Dihydro-3,4,7-trimethoxyphenanthrene-2-ol C17H18O4 QOROJTCHQYSUPK-UHFFFAOYSA-N COc1ccc2c(c1)CCc1c2c(OC)c(c(c1)O)OC InChI=1S/C17H18O4/c1-19-12-6-7-13-10(8-12)4-5-11-9-14(18)16(20-2)17(21-3)15(11)13/h6-9,18H,4-5H2,1-3H3 3,4,7-trimethoxy-9,10-dihydrophenanthren-2-ol 286.12 44445441 CHEMBL401145 BXGC0039482 6,8-Diprenyl-7-hydroxy-2H-1-benzopyran-2-one C19H22O3 GSHLMLPFDNHBHO-UHFFFAOYSA-N CC(=CCc1cc2ccc(=O)oc2c(c1O)CC=C(C)C)C InChI=1S/C19H22O3/c1-12(2)5-7-14-11-15-8-10-17(20)22-19(15)16(18(14)21)9-6-13(3)4/h5-6,8,10-11,21H,7,9H2,1-4H3 7-hydroxy-6,8-bis(3-methylbut-2-enyl)chromen-2-one 298.16 14769401 BXGC0039483 Dioseptemloside A C45H74O18 AZICCRBSLKIQBR-UFZLEGFFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC(=O)[C@]3([C@H]4C[C@@H]([C@@H]3[C@@H]([C@H](CCC(C)C)O)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C45H74O18/c1-18(2)7-10-26(48)19(3)31-27(60-43-38(56)35(53)33(51)28(16-46)61-43)14-25-23-9-8-21-13-22(11-12-44(21,5)24(23)15-30(49)45(25,31)6)59-42-39(57)36(54)40(29(17-47)62-42)63-41-37(55)34(52)32(50)20(4)58-41/h8,18-20,22-29,31-43,46-48,50-57H, (3S,8R,9S,10R,13S,14S,16S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(h 902.49 24861963 BXGC0039484 n.a C48H78O19 LGOPJRNHNGETGG-VLBKTVRDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@H]5[C@]6(C)C[C@H]([C@@H]([C@@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H, 958.51 BXGC0039485 Rauwolfia Serpentina C21H24N2O3 GRTOGORTSDXSFK-XJTZBENFSA-N COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 352.18 441975 AJN 50030612 CHEMBL123325 BXGC0039486 3'-hydroxyechinenone C40H54O2 ZRCXVNZZDQGBQT-BANQPSJHSA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C)\C)/C)/C)C InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one 566.41 16061233 EQ3 BXGC0039487 Yadanzioside C C34H46O17 HOEZNQMKHRGGTI-ZJNUUKDLSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(O)(C)C)\C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(36)51-24-26-33-11-47-34(26,30(44)46-6)27(42)23(41)25(33)32(5)9-15(19(37)13(2)14(32)8-17(33)50-28(24)43)48-29-22(40)21(39)20(38)16(10-35)49-29/h7,9,13-14,16-17,20-27,29,35,38-42,45H,8,10-11H2,1-6H3/b12-7+/t13-,14-,16 726.27 101659158 BXGC0039488 3'-O-methylcatechin C16H16O6 NJHJXXLBWQXMRO-XJKSGUPXSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16+/m0/s1 (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 304.09 14332899 BXGC0039489 Leoheteronin B C20H28O3 MOSHRBDKOZMXHA-FXAWDEMLSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(C(=C1C)CCC1=CCOC1=O)C InChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-18(14)22)20(4)10-5-9-19(2,3)17(20)12-16(13)21/h8,17H,5-7,9-12H2,1-4H3/t17-,20+/m0/s1 4-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one 316.2 11370504 BXGC0039490 (2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one C23H28O8 SECJGGUDGJJKDQ-HSBSLETESA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H](C(=O)c1cc(OC)c(c(c1)OC)OC)C InChI=1S/C23H28O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,24H,9H2,1-6H3/b8-7+/t14-/m1/s1 (2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one 432.18 76324798 CHEMBL3105550 BXGC0039491 Terpecurcumin V C31H34O7 FQRRFKWZJHZRLE-SZSPGXSKSA-N COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)cc(c1O)C1C=C(C)CCC21OC2(C)C InChI=1S/C31H34O7/c1-19-12-13-31(30(2,3)38-31)25(14-19)24-15-21(17-28(37-5)29(24)35)7-10-23(33)18-22(32)9-6-20-8-11-26(34)27(16-20)36-4/h6-11,14-18,25,33-35H,12-13H2,1-5H3/b9-6+,10-7+,23-18- (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(2,2,6-trimethyl-1-oxaspiro[2.5]oct-5-en-4-yl)phenyl]hepta-1,4,6-trien-3-one 518.23 102230697 BXGC0039492 .gamma.-Cedrene C17H30 MAGKTAGHFGHGSY-FAZIQFPJSA-N C/C=C(\C1CC2([C@@](C1(C)C)(C)CC[C@H]2C)C)/C InChI=1S/C17H30/c1-8-12(2)14-11-16(6)13(3)9-10-17(16,7)15(14,4)5/h8,13-14H,9-11H2,1-7H3/b12-8-/t13-,14?,16?,17+/m1/s1 (3R,6aS)-5-[(Z)-but-2-en-2-yl]-3,3a,6,6,6a-pentamethyl-2,3,4,5-tetrahydro-1H-pentalene 234.23 91748773 BXGC0039493 1,3-Tridecadiene-5,7,9,11-tetrayne C13H8 PXQLZFYDZKYLPY-UHFFFAOYSA-N C=CC=CC#CC#CC#CC#CC InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7H,1H2,2H3 trideca-1,3-dien-5,7,9,11-tetrayne 164.06 528755 BXGC0039494 Candidine C23H13N3O2 DXENDDMPDZMHSQ-VXPUYCOJSA-N O=C1c2ccccc2N/C/1=c/1\c2nc3ccccc3c(=O)n2c2c1cccc2 InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19- (6Z)-6-(3-oxo-1H-indol-2-ylidene)indolo[2,1-b]quinazolin-12-one 363.1 5320815 CHEMBL503442 BXGC0039495 12beta-hydroxyscillirosidin C26H34O8 VISZQEIOBOOGPB-XCLWKKTASA-N CC(=O)O[C@@H]1C[C@]2(O)[C@@H]([C@@]3(C1=C[C@@H](O)CC3)C)C[C@H]([C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O InChI=1S/C26H34O8/c1-14(27)34-19-12-25(31)20(23(2)8-6-16(28)10-18(19)23)11-21(29)24(3)17(7-9-26(24,25)32)15-4-5-22(30)33-13-15/h4-5,10,13,16-17,19-21,28-29,31-32H,6-9,11-12H2,1-3H3/t16-,17+,19+,20+,21+,23-,24-,25-,26+/m0/s1 [(3S,6R,8S,9R,10R,12R,13S,14R,17R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate 474.23 637392 BXGC0039496 Magnaldehyde C16H14O3 KDWYPRNOEMXUNA-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(C=O)ccc1O)O InChI=1S/C16H14O3/c1-2-3-11-4-6-15(18)13(8-11)14-9-12(10-17)5-7-16(14)19/h2,4-10,18-19H,1,3H2 4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)benzaldehyde 254.09 5319189 CHEMBL550166 BXGC0039497 Rugosaflavonoid A C18H14O6 YPTKEBZXWPOZOJ-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2C(=O)OC)O InChI=1S/C18H14O6/c1-22-12-5-3-10(4-6-12)15-9-14(20)17-13(18(21)23-2)7-11(19)8-16(17)24-15/h3-9,19H,1-2H3 methyl 7-hydroxy-2-(4-methoxyphenyl)-4-oxochromene-5-carboxylate 326.08 72702311 CHEMBL2431344 BXGC0039498 n.a C20H30O3 RNPDONJEBKWTIQ-MIALQEHNSA-N O[C@@H]1OC(=O)C(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17+,20+/m0/s1 318.22 BXGC0039499 Xerophilusin K C22H30O7 PIEODUHIXJYOBG-VPKUEDJQSA-N CC(=O)O[C@H]1C[C@H]2C(=C)C(=O)[C@@]3([C@@H]1[C@@]14CCCC([C@H]4[C@@H]([C@@]3(OC1)O)O)(C)C)[C@@H]2O InChI=1S/C22H30O7/c1-10-12-8-13(29-11(2)23)14-20-7-5-6-19(3,4)15(20)18(26)22(27,28-9-20)21(14,16(10)24)17(12)25/h12-15,17-18,25-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,17+,18-,20+,21-,22-/m0/s1 406.2 10971529 CHEMBL400256 BXGC0039500 n.a C20H32O3 YWMLRNLAYOGYAY-VIPLHTEESA-N OC[C@H](C(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC(=O)C2(C)C)O InChI=1S/C20H32O3/c1-13-7-9-17-19(3,4)18(23)10-11-20(17,5)15(13)8-6-14(2)16(22)12-21/h15-17,21-22H,1-2,6-12H2,3-5H3/t15-,16-,17-,20+/m1/s1 320.24 BXGC0039501 n.a C16H25N7O8 AMNAZJFEONUVTD-KSDINVHBSA-N CNCC(=N[C@@H](C(=N[C@@H]1[C@H](O[C@H]([C@H]([C@@H]1O)O)n1ccc(=N)nc1O)C(=N)O)O)CO)O InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6-,9+,10-,11+,12+,15-/m1/s1 443.18 BXGC0039502 1-deacetyl khivorin C30H40O9 MDGMZSZCOKIMKV-HZNJLECRSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C)O InChI=1S/C30H40O9/c1-15(31)36-21-13-20(33)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)22(37-16(2)32)12-19(28)26(21,3)4/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19+,20+,21-,22-,23+,24-,27+,28-,29+,30-/m1/s1 544.27 46878934 CHEMBL1075852 BXGC0039503 Rhodiolinin C25H20O10 POVCYOFRCMBMKD-XMSQKQJNSA-N OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)cc(c1c2oc(c2ccc(cc2)O)c(c1=O)O)O InChI=1S/C25H20O10/c1-32-16-8-12(4-7-14(16)28)22-18(10-26)34-24-17(33-22)9-15(29)19-20(30)21(31)23(35-25(19)24)11-2-5-13(27)6-3-11/h2-9,18,22,26-29,31H,10H2,1H3/t18-,22-/m1/s1 (2R,3R)-6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-(4-hydroxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one 480.11 14778358 50304348 CHEMBL594871 BXGC0039504 stemonamine C18H23NO4 YRGLLFADJRHUKM-UHFFFAOYSA-N COC1=C(C)C(=O)OC21C(=O)C(=C1C32CCCN3CCCC1)C InChI=1S/C18H23NO4/c1-11-13-7-4-5-9-19-10-6-8-17(13,19)18(14(11)20)15(22-3)12(2)16(21)23-18/h4-10H2,1-3H3 317.16 181709 BXGC0039505 2,6-nonadienal C9H14O HZYHMHHBBBSGHB-DYWGDJMRSA-N CC/C=C/CC/C=C/C=O InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3+,8-7+ (2E,6E)-nona-2,6-dienal 138.1 636687 BXGC0039506 beta-Guaiene C15H24 GIBQERSGRNPMEH-VXGBXAGGSA-N CC(=C1CC[C@H](C2=C(C1)[C@H](C)CC2)C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m1/s1 (1R,4R)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene 204.19 15560253 BXGC0039507 Digitoxigenin C23H34O4 XZTUSOXSLKTKJQ-CESUGQOBSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 374.25 4369270 DTX 66977 CHEMBL1453 BXGC0039508 Galactose, penta-TMS-ether C21H52O6Si5 PPTMWEDTYQRQBC-UHFFFAOYSA-N O=CC(C(C(C(O[Si](C)(C)C)CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C InChI=1S/C21H52O6Si5/c1-28(2,3)23-17-19(25-30(7,8)9)21(27-32(13,14)15)20(26-31(10,11)12)18(16-22)24-29(4,5)6/h16,18-21H,17H2,1-15H3 2,3,4,5,6-pentakis(trimethylsilyloxy)hexanal 540.26 522260 BXGC0039509 1,2-Dimethylquinolin-4(1H)-one C11H11NO RYQZTNLIYMUGQV-UHFFFAOYSA-N Cn1c(C)cc(=O)c2c1cccc2 InChI=1S/C11H11NO/c1-8-7-11(13)9-5-3-4-6-10(9)12(8)2/h3-7H,1-2H3 1,2-dimethylquinolin-4-one 173.08 316973 BXGC0039510 n.a C31H28O11 IZNXKUAZOWJYDK-VRBHQIMASA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)c(C)c(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C31H28O11/c1-12-26(38)17-11-22(37)29(13-2-6-18(33)20(35)8-13)42-31(17)25(27(12)39)24-16-5-4-15(32)10-23(16)41-30(28(24)40)14-3-7-19(34)21(36)9-14/h2-10,22,24,28-30,32-40H,11H2,1H3/t22-,24-,28-,29+,30+/m0/s1 576.16 BXGC0039511 (4S)-4a,5,6,7,8,8abeta,9,9a-Octahydro-4beta-hydroxy-9aalpha-methoxy-3,4abeta,5beta-trimethylnaphtho[2,3-b]furan-2(4H)-one C16H24O4 UTOHVMLCPJSXEB-NUDFAYIASA-N CO[C@@]12OC(=O)C(=C2[C@H]([C@]2([C@@H](C1)CCC[C@@H]2C)C)O)C InChI=1S/C16H24O4/c1-9-6-5-7-11-8-16(19-4)12(10(2)14(18)20-16)13(17)15(9,11)3/h9,11,13,17H,5-8H2,1-4H3/t9-,11+,13+,15+,16+/m0/s1 (4S,4aR,5S,8aR,9aR)-4-hydroxy-9a-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one 280.17 101033349 BXGC0039512 Taxuspinanane I C48H53NO14 UATZAEJDBCHOCI-JBTWBBNCSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@@H](N(C(=O)c1ccccc1)C)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C48H53NO14/c1-26-32(61-44(57)37(53)36(29-17-11-8-12-18-29)49(7)42(55)30-19-13-9-14-20-30)24-48(58)41(62-43(56)31-21-15-10-16-22-31)39-46(6,33(52)23-34-47(39,25-59-34)63-28(3)51)40(54)38(60-27(2)50)35(26)45(48,4)5/h8-22,32-34,36-39,41,52-53,58H,23 867.35 10102134 BXGC0039513 Violutoside C19H26O12 VHUNCYDAXJGCLO-NKMKIJHLSA-N COC(=O)c1ccccc1O[C@H]1O[C@@H](CO[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11-,12+,13-,14+,15-,16-,18+,19-/m0/s1 methyl 2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate 446.14 11719269 BXGC0039514 Negsehisandrin G C28H36O7 DSAHZJYWMDAZSA-KNUIFBHBSA-N C/C=C(\C(=O)Oc1c(OC)c(OC)cc2c1c1c(C[C@H]([C@H](C2)C)C)cc(c(c1OC)OC)OC)/C InChI=1S/C28H36O7/c1-10-15(2)28(29)35-27-23-19(14-21(31-6)25(27)33-8)12-17(4)16(3)11-18-13-20(30-5)24(32-7)26(34-9)22(18)23/h10,13-14,16-17H,11-12H2,1-9H3/b15-10-/t16-,17+/m1/s1 484.25 23583761 BXGC0039515 gibberellin A4 C19H24O5 RSQSQJNRHICNNH-VGBRHYQBSA-N C=C1CC23C[C@H]1CC[C@H]3C13[C@H]([C@@H]2C(=O)O)[C@@](C)([C@H](CC1)O)C(=O)O3 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18?,19?/m1/s1 332.16 71306853 BXGC0039516 Saponoside D C87H138O49 WIJVRDXENCOVLH-FUXNIBLISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC InChI=1S/C87H138O49/c1-28-42(94)49(101)55(107)73(120-28)134-68-65(130-79-66(132-75-57(109)51(103)46(98)36(22-89)124-75)48(100)38(26-119-79)126-71-53(105)43(95)33(92)24-117-71)61(113)78(135-69(68)70(114)115)127-41-13-14-83(6)39(84(41,7)27-91)12-15-86(9)40( (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-8a-[(2S,3R,4R,5S,6R)-3-hydroxy-4-[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymeth 1966.83 11968922 BXGC0039517 Maclekarpine C C25H19NO6 AYDPSPGOURFSMI-OFNKIYASSA-N O=C1O[C@H](C=C1C)[C@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C25H19NO6/c1-12-7-20(32-25(12)27)23-21-14(5-6-17-24(21)31-11-28-17)15-4-3-13-8-18-19(30-10-29-18)9-16(13)22(15)26(23)2/h3-9,20,23H,10-11H2,1-2H3/t20-,23+/m1/s1 429.12 46223683 BXGC0039518 Debromoaplysiatoxin C32H46O9 HCEQACRMJXGKHI-UOYYIASUSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)CC(=C(CC3(C)C)C)O2)[C@H](O)C)C InChI=1S/C32H46O9/c1-18(11-12-24(37-7)22-9-8-10-23(34)13-22)30-20(3)27-17-32(41-30)31(5,6)16-19(2)25(40-32)14-28(35)38-26(21(4)33)15-29(36)39-27/h8-10,13,18,20-21,24,26-27,30,33-34H,11-12,14-17H2,1-7H3/t18-,20-,21+,24-,26+,27-,30+,32+/m0/s1 574.31 393063 BXGC0039519 n.a C19H28O2 HYQOIYSTKIXETG-MPVXOSGRSA-N C/C/1=C/C[C@H]2[C@H](C2(C)C)/C=C/C(=O)[C@H]2[C@@H](C1)[C@@H](O)[C@H](C2)C InChI=1S/C19H28O2/c1-11-5-6-15-16(19(15,3)4)7-8-17(20)13-10-12(2)18(21)14(13)9-11/h5,7-8,12-16,18,21H,6,9-10H2,1-4H3/b8-7+,11-5-/t12-,13+,14+,15-,16+,18-/m0/s1 288.21 BXGC0039520 [(3Ar,4S,6Z,9E,11S,11Ar)-11-Hydroxy-6,10-Dimethyl-3-Methylidene-2,8-Dioxo-4,5,11,11A-Tetrahydro-3Ah-Cyclodeca[B]Furan-4-Yl] (E)-2-Methylbut-2-Enoate C20H24O6 VUURQISRHJCAJY-HVQYRQBMSA-N C/C=C(/C(=O)O[C@H]1C/C(=C\C(=O)/C=C(/[C@@H]([C@H]2[C@@H]1C(=C)C(=O)O2)O)\C)/C)\C InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7-,11-6+,12-9+/t15-,16+,17-,18+/m0/s1 [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate 360.16 56642940 CHEMBL1992486 BXGC0039521 n.a C37H60O5 QIVLWPIJESKEMW-JHJDZIRVSA-N CC(=O)OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)\C InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1 584.44 BXGC0039522 n.a C39H72O10 JAFVMXDCSLRPHA-JYKGBUINSA-N CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\CCCCCC InChI=1S/C39H72O10/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,32-33,36-40,43-45H,3-12,14,16-31H2,1-2H3/b15-13-/t32-,33-,36+,37+,38-,39-/m1/s1 700.51 BXGC0039523 n.a C60H84O9 AYIQPBYTUJTXHB-LTBHLYRJSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)C=Cc1c3cc(Oc2c(O)cc3c(c2C)[C@@H](O)[C@H]([C@H]2[C@@]3(C)CC[C@@]3([C@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CC2)C(=O)OC)C)C)O)c(c1C)O)C)C InChI=1S/C60H84O9/c1-33-35-15-16-40-55(7,23-27-58(10)41-31-53(5,49(65)67-13)19-17-51(41,3)21-25-57(40,58)9)36(35)30-39(44(33)62)69-47-34(2)43-37(29-38(47)61)56(8)24-28-59(11)42-32-54(6,50(66)68-14)20-18-52(42,4)22-26-60(59,12)48(56)46(64)45(43)63/h15-16,2 948.61 BXGC0039524 n.a C17H24N2O3 YDWIIBRQNZACSH-HBWSCVEGSA-N OC[C@@H](C(=NCCCCN=C(/C=C/c1ccccc1)O)O)C InChI=1S/C17H24N2O3/c1-14(13-20)17(22)19-12-6-5-11-18-16(21)10-9-15-7-3-2-4-8-15/h2-4,7-10,14,20H,5-6,11-13H2,1H3,(H,18,21)(H,19,22)/b10-9+/t14-/m0/s1 304.18 BXGC0039525 Bruceoside E C31H42O16 QBIRRDDMFSFVGM-SJULGOEYSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(C)C)(OC4)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H42O16/c1-10(2)5-16(33)47-22-24-30-9-43-31(24,28(41)42)25(39)21(38)23(30)29(4)7-13(17(34)11(3)12(29)6-15(30)46-26(22)40)44-27-20(37)19(36)18(35)14(8-32)45-27/h7,10-12,14-15,18-25,27,32,35-39H,5-6,8-9H2,1-4H3,(H,41,42)/t11-,12-,14+,15+,18+,19-, 670.25 11765029 CHEMBL450651 BXGC0039526 bacopaside I C46H74O20S SKFWOYHZBNAJGA-YAOMZRCFSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CO[C@]1(C3)[C@@H]2[C@@](C)(O)[C@@H](CO1)C=C(C)C)C)C InChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54 978.45 21599442 BXGC0039527 n.a C31H44O6 CRJBCLDWIBFYIG-CBKPSWKASA-N O=CC(=CC[C@@H]1CC2(CC=C(C)C)C(=O)[C@@]3(C(=O)[C@@](C1(C)C)([C@@]2(O)O3)C(=O)CC(C)C)CC=C(C)C)C InChI=1S/C31H44O6/c1-19(2)12-14-28-17-23(11-10-22(7)18-32)27(8,9)30(24(33)16-21(5)6)26(35)29(25(28)34,15-13-20(3)4)37-31(28,30)36/h10,12-13,18,21,23,36H,11,14-17H2,1-9H3/t23-,28?,29-,30+,31+/m1/s1 512.31 BXGC0039528 Miraxanthin III C17H18N2O5 LWXJBFFPVPUUSL-GTSVTKQESA-N Oc1ccc(cc1)CC/N=C/C=C/1\CC(NC(=C1)C(=O)O)C(=O)O InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8+ (4E)-6-carboxy-4-[(2E)-2-[2-(4-hydroxyphenyl)ethylazaniumylidene]ethylidene]-2,3-dihydro-1H-pyridine-2-carboxylate 330.12 22524384 BXGC0039529 n.a C17H23NO8 RHLFBIFJRZNCRZ-SQSOSVTJSA-N COC(=NCc1ccc(cc1)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C)O InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)/t9-,13-,14-,15-,16-/m1/s1 369.14 BXGC0039530 Vindorosine C24H30N2O5 PKGMBIOEGLBVKD-UHFFFAOYSA-N COC(=O)C1C(O)(C(=O)OC)C2N(C)c3c(C42C2C1(CC)C=CCN2CC4)cccc3 InChI=1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(19(22)26)15-9-6-7-10-16(15)25(2)20(23)24(29,21(28)31-4)17(22)18(27)30-3/h6-11,17,19-20,29H,5,12-14H2,1-4H3 426.22 5315229 BXGC0039531 n.a C28H32O17 SWNSLKVJDIXNHR-TURUJKBLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)cc4c(c3O)c(=O)c(c(o4)c3ccc(cc3)O)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O17/c1-40-26-19(35)15-12(42-24(26)9-2-4-10(30)5-3-9)6-11(31)25(18(15)34)45-28-23(39)21(37)17(33)14(44-28)8-41-27-22(38)20(36)16(32)13(7-29)43-27/h2-6,13-14,16-17,20-23,27-34,36-39H,7-8H2,1H3/t13-,14-,16-,17-,20+,21+,22-,23-,27-,28+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 640.16 11520194 BXGC0039532 (+)-1-Lariciresinol-4'-beta-D-glucopyranoside C26H34O11 KNFOHFRALRKTOJ-DTIHIKGDSA-N OC[C@@H]1[C@@H](CO[C@H]1c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C26H34O11/c1-33-19-8-13(3-5-17(19)29)7-15-12-35-25(16(15)10-27)14-4-6-18(20(9-14)34-2)36-26-24(32)23(31)22(30)21(11-28)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3/t15-,16-,21-,22-,23+,24-,25+,26-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(2R,3S,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 522.21 10029715 BXGC0039533 (3S,3aS,6R,6aR)-3,6-bis(4-hydroxy-3-methoxy-phenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol C20H22O7 CICMVLOHBZPXIT-HOLAOCEGSA-N COc1cc(ccc1O)[C@@H]1OC[C@]2([C@@H]1CO[C@H]2c1ccc(c(c1)OC)O)O InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18+,19+,20-/m1/s1 (3S,3aS,6R,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol 374.14 3010925 BXGC0039534 Orcinol C7H8O2 OIPPWFOQEKKFEE-UHFFFAOYSA-N Cc1cc(O)cc(c1)O InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 5-methylbenzene-1,3-diol 124.05 10436 50104667 CHEMBL110059 BXGC0039535 Angeloylgomisin Q C29H38O9 RHABJANPSGWEFC-MRFZJNLZSA-N C/C=C(\C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc(c(c2OC)OC)OC)OC)OC)/C InChI=1S/C29H38O9/c1-11-15(2)28(30)38-27-18-14-20(33-6)24(35-8)26(37-10)22(18)21-17(12-16(3)29(27,4)31)13-19(32-5)23(34-7)25(21)36-9/h11,13-14,16,27,31H,12H2,1-10H3/b15-11-/t16-,27-,29-/m0/s1 530.25 14992071 CHEMBL2386337 BXGC0039536 RA-XVIII C41H50N6O10 JEBXCSWDHPJRMW-LZQLRFBTSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)cc(c3OC)O)O InChI=1S/C41H50N6O10/c1-22-36(49)43-23(2)39(52)45(4)30(17-25-9-13-28(55-7)14-10-25)38(51)44-24(3)40(53)47(6)32-18-26-11-15-29(16-12-26)57-34-21-27(20-33(48)35(34)56-8)19-31(37(50)42-22)46(5)41(32)54/h9-16,20-24,30-32,48H,17-19H2,1-8H3,(H,42,50)(H,43,49)(H 786.36 25033039 CHEMBL404614 BXGC0039537 4-Methylene-5beta-hydroxyovatodiolide C20H24O5 VOJUAGSYDJPMCX-JUXQZVFASA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@H]2CCC(=C)[C@@H](CCC2=C[C@@H](C1)OC2=O)O InChI=1S/C20H24O5/c1-11-8-15-10-14(20(23)24-15)5-7-17(21)12(2)4-6-16-13(3)19(22)25-18(16)9-11/h9-10,15-18,21H,2-8H2,1H3/b11-9+/t15-,16-,17-,18+/m1/s1 344.16 24970921 CHEMBL460462 BXGC0039538 n.a C35H60O6 NPJICTMALKLTFW-LJBLLCJFSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34+,35-/m1/s1 576.44 BXGC0039539 n.a C56H42O12 WZKKRZSJTLGPHH-PORLPBCUSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C\c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,5 906.27 BXGC0039540 Palustrol C15H26O QWRTXOOFEHOROQ-BFWDZPHWSA-N C[C@@H]1CC[C@]2([C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@H]2C)O InChI=1S/C15H26O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12+,13-,15+/m1/s1 (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulen-4a-ol 222.2 9794494 BXGC0039541 cyanidin 3-galactoside C21H20O11 RKWHWFONKJEUEF-NHXMLZDGSA-O OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)C(C([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16?,17-,18?,19?,21+/m0/s1 (2S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 450.12 44256700 BXGC0039542 n.a C16H18O10 PIBSIXYTETZFRB-JCILWVLBSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3c(c2OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O10/c1-23-15-8(4-7-6(11(15)19)2-3-10(18)24-7)25-16-14(22)13(21)12(20)9(5-17)26-16/h2-4,9,12-14,16-17,19-22H,5H2,1H3/t9-,12-,13+,14-,16-/m1/s1 370.09 BXGC0039543 hedychilactone D C20H26O4 CGTQDMWGKOVCFZ-TYUXXYNOSA-N O=C1OCC(=C1)/C=C/[C@H]1C(=C(O)C(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H26O4/c1-12-14(7-6-13-10-15(21)24-11-13)20(4)9-5-8-19(2,3)18(20)17(23)16(12)22/h6-7,10,14,18,22H,5,8-9,11H2,1-4H3/b7-6+/t14-,18-,20+/m0/s1 330.18 25181412 CHEMBL459717 BXGC0039544 Pmf C20H20O7 GIKVSFNAEBQLGB-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C20H20O7/c1-22-12-8-15(23-2)19-13(21)10-14(27-16(19)9-12)11-6-17(24-3)20(26-5)18(7-11)25-4/h6-10H,1-5H3 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 372.12 493376 50420207 CHEMBL2074901 BXGC0039545 picrocrocin C16H26O7 WMHJCSAICLADIN-WYWSWGBSSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)C=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1 (4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carbaldehyde 330.17 130796 BXGC0039546 akebia saponin D C47H76O18 CCRXMHCQWYVXTE-HMRSNRLKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1, 928.5 14284436 BXGC0039547 n.a C36H58O10 OEGYWKLSOORPGU-KPRXTEIOSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,32+, 650.4 BXGC0039548 linderane C15H16O4 KBMSVODXFLAQNJ-BPCKTKDYSA-N C/C/1=C\CC[C@@]23OC3[C@H](c3c(C1)occ3C)OC2=O InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13?,15-/m0/s1 260.1 5319035 BXGC0039549 Symplocososide K C67H98O24 LWFZKYRCCSIIFX-PEMAIWRMSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)c2ccccc2)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)OC(=O)C)O[C@@H]1O[C@H]( InChI=1S/C67H98O24/c1-32(2)17-16-18-33(3)27-43(72)87-55-56(91-57(80)35-19-14-13-15-20-35)67(31-70)37(28-62(55,5)6)36-21-22-41-64(9)25-24-42(63(7,8)40(64)23-26-65(41,10)66(36,11)53(78)54(67)79)86-61-52(90-60-48(77)46(75)44(73)38(29-68)84-60)50(83-34(4)71)4 methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-benzoyloxy-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3- 1286.64 44566494 CHEMBL501323 BXGC0039550 (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone C35H43ClN2O8 PSNOPSMXOBPNNV-XUMGCJJFSA-N COc1ccc(cc1Cl)C[C@@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+ (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 654.27 6504906 BXGC0039551 Hayatidine C37H40N2O6 MYHQIVSWYXBWOC-UHFFFAOYSA-N COc1ccc2cc1Oc1cc3c(cc1OC)CCN(C3Cc1ccc(Oc3c4C(C2)N(C)CCc4cc(c3O)OC)cc1)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3 608.29 628520 BXGC0039552 n.a C14H16O3 QMRUCWGOZVOSBO-WDSQZYDDSA-N O=CCC/C=C/[C@H]([C@H](C#CC#C/C=C/C)O)O InChI=1S/C14H16O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11-14,16-17H,6,9H2,1H3/b3-2+,11-8+/t13-,14+/m0/s1 232.11 BXGC0039553 Thalidesine C38H42N2O7 UYNHKOIUEXICNQ-VMPREFPWSA-N COc1c(OC)c2Oc3cc4c(cc3OC)CCN([C@H]4Cc3ccc(Oc4cc(C[C@H]5c2c(c1O)CCN5C)ccc4OC)cc3)C InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)17-22-7-10-25(11-8-22)46-32-19-23(9-12-30(32)42-3)18-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 638.3 10627884 BXGC0039554 Dicrotalic acid C6H10O5 NPOAOTPXWNWTSH-UHFFFAOYSA-L [O-]C(=O)CC(CC(=O)[O-])(O)C InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 3-hydroxy-3-methylpentanedioate 160.04 5459993 BXGC0039555 anemarsaponin B C45H74O18 ROHLIYKWVMBBFX-DWGYQJTISA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2)CCC2C3CC[C@]3(C2C[C@H]2[C@@H]3C(=C(O2)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1 902.49 132198 BXGC0039556 n.a C40H62O5 ZDANNBYRXLXFSO-XJTJJHGLSA-N O=C/C(=C/C[C@H](CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C)/[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C InChI=1S/C40H62O5/c1-26(12-17-31-28(3)14-19-33-37(31,5)21-9-23-39(33,7)35(42)43)11-16-30(25-41)27(2)13-18-32-29(4)15-20-34-38(32,6)22-10-24-40(34,8)36(44)45/h16,25-27,31-34H,3-4,9-15,17-24H2,1-2,5-8H3,(H,42,43)(H,44,45)/b30-16-/t26-,27+,31+,32+,33+,34-,37 622.46 BXGC0039557 r-limonene C10H16O3 JRFITZGBELIFQM-UHFFFAOYSA-N CC(=C)C1CCC2(OC(C1)OO2)C InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3)11-9(6-8)12-13-10/h8-9H,1,4-6H2,2-3H3 6-methyl-3-prop-1-en-2-yl-7,8,9-trioxabicyclo[4.2.1]nonane 184.11 91691547 BXGC0039558 anemarcoumarin A C16H12O4 LFZKQNNCOZCLAK-UHFFFAOYSA-N Oc1ccc(cc1)Cc1cc2ccc(cc2oc1=O)O InChI=1S/C16H12O4/c17-13-4-1-10(2-5-13)7-12-8-11-3-6-14(18)9-15(11)20-16(12)19/h1-6,8-9,17-18H,7H2 7-hydroxy-3-[(4-hydroxyphenyl)methyl]chromen-2-one 268.07 44557157 CHEMBL1077595 BXGC0039559 n.a C48H32O32 MWPRJJBXNINUTQ-INFLCGPYSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@H]1C(=CC(=O)[C@@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63) 1120.09 BXGC0039560 Chlorogenic Acid Methyl Ester C17H20O9 MZNIJRAPCCELQX-AWOKGZDASA-N COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1 methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate 368.11 6476139 50343049 CHEMBL416955 BXGC0039561 n.a C38H58O14 ITYAEKHTQKSNBZ-FHRYGQBOSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3([C@H](C2)CC[C@@H]2[C@H]3CC[C@@]3([C@@]2(O)C[C@@H]([C@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21+,22+,23-,24 738.38 BXGC0039562 3beta-[2-O-[3-O-(2-O,4-O-Diacetyl-alpha-L-arabinopyranosyl)-alpha-L-rhamnopyranosyl]-alpha-L-arabinopyranosyloxy]-23-hydroxyoleana-12-ene-28-oic acid C50H78O18 UXBDSTDTKIZOPD-NYYPZDBGSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1OC(=O)C)O)OC(=O)C)O)O)O InChI=1S/C50H78O18/c1-24-34(55)38(67-43-40(65-26(3)53)36(57)30(22-62-43)64-25(2)52)37(58)41(63-24)68-39-35(56)29(54)21-61-42(39)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5S)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7 966.52 101749122 BXGC0039563 n.a C30H26O13 VZYBBNWLNANBBV-NSCADYBNSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O13/c31-12-1-2-13-21(7-12)43-30(11-5-18(35)27(40)19(36)6-11)28(41)23(13)24-15(32)9-22-14(25(24)38)8-20(37)29(42-22)10-3-16(33)26(39)17(34)4-10/h1-7,9,20,23,28-41H,8H2/t20-,23+,28-,29+,30+/m0/s1 (2R,3S)-6-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 594.14 101995289 BXGC0039564 n.a C6H8S2 UQXHSMWBRGWFBK-ZCFIWIBFSA-N C=C[C@H]1SSCC=C1 InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-4,6H,1,5H2/t6-/m1/s1 144.01 BXGC0039565 MCULE-8149273540 C22H24O9 SBKZROAYFHGDCO-MVDZHRGESA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O9/c1-28-12-4-2-11(3-5-12)16-9-15(24)14-7-6-13(8-17(14)30-16)29-22-21(27)20(26)19(25)18(10-23)31-22/h2-8,16,18-23,25-27H,9-10H2,1H3/t16-,18+,19+,20-,21+,22+/m0/s1 (2S)-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 432.14 51136536 BXGC0039566 sanggenone C C40H36O12 XETHJOZXBVWLLM-QAHMVTMMSA-N CC(=CCC12Oc3cc(O)c(c(c3C(=O)C2(O)Oc2c1ccc(c2)O)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39?,40 2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 708.22 442458 BXGC0039567 Lanatoside B C49H76O20 XVAPNQFQPDAROQ-KBADXSOQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)OC2CC[C@]3(C(C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23, [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hy 984.49 24180680 BXGC0039568 2,3-DIHYDROROBUSTAFLAVONE C30H20O10 XUAORUWVUTVEEC-DEOSSOPVSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)O InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-9,11-12,24,31-35,38H,10H2/t24-/m0/s1 6-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 540.11 102441560 BXGC0039569 n.a C20H28O14 QBYFQHZHHJRFTJ-JFRFVCMESA-N OC[C@H]1O[C@@H](Oc2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)c(c(c2)O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O14/c1-6(23)12-8(24)2-7(31-19-17(29)15(27)13(25)10(4-21)33-19)3-9(12)32-20-18(30)16(28)14(26)11(5-22)34-20/h2-3,10-11,13-22,24-30H,4-5H2,1H3/t10-,11-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 492.15 BXGC0039570 4-hydroxybenzene ethanol C6H6O.C2H6O XXWFDPVOXNJASB-UHFFFAOYSA-N Oc1ccccc1.CCO InChI=1S/C6H6O.C2H6O/c7-6-4-2-1-3-5-6;1-2-3/h1-5,7H;3H,2H2,1H3 ethanol;phenol 94.04 17785442 BXGC0039571 Isotriacontane C30H62 NLAGNNORBYGNAV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C30H62/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(2)3/h30H,4-29H2,1-3H3 2-methylnonacosane 422.49 182192 BXGC0039572 oxypeucadanin C16H14O5 QTAGQHZOLRFCBU-ZDUSSCGKSA-N O=c1ccc2c(o1)cc1c(c2OC[C@@H]2OC2(C)C)cco1 InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1 4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one 286.08 33306 50361376 CHEMBL510120 BXGC0039573 7,4'-Di-O-methylapigenin 5-O-xylosylglucoside C28H32O14 ZTYIRUZJISZADH-AQLOEVPPSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc(cc2=O)c1ccc(cc1)OC InChI=1S/C28H32O14/c1-36-13-5-3-12(4-6-13)17-9-15(29)21-18(40-17)7-14(37-2)8-19(21)41-28-26(35)24(33)23(32)20(42-28)11-39-27-25(34)22(31)16(30)10-38-27/h3-9,16,20,22-28,30-35H,10-11H2,1-2H3/t16-,20-,22+,23-,24+,25-,26-,27+,28-/m1/s1 7-methoxy-2-(4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 592.18 21582635 CHEMBL451605 BXGC0039574 n.a C36H28O6 GSOOTZSZXIDGIP-IDUWFGFVSA-N C/C/1=C/CCc2c(ccc3c2C(=O)C(=O)c2c3occ2C)C(=C)CCCc2cc1cc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C36H28O6/c1-17-7-6-10-24-23(11-12-25-30(24)34(40)32(38)27-19(3)15-41-35(25)27)18(2)8-5-9-21-13-22(17)14-26-29(21)33(39)31(37)28-20(4)16-42-36(26)28/h7,11-16H,2,5-6,8-10H2,1,3-4H3/b17-7- 556.19 BXGC0039575 dorstenic acid A C30H50O3 SIOVBNIZEHKFNA-PTBUCUQJSA-N OC(=O)CC[C@@H]1[C@](O)(CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC[C@]2([C@H]1CC[C@@H]2C(C)C)C)C)C(=C)C InChI=1S/C30H50O3/c1-19(2)21-9-10-22-26(21,5)15-17-29(8)23-13-14-30(33,20(3)4)24(11-12-25(31)32)27(23,6)16-18-28(22,29)7/h19,21-24,33H,3,9-18H2,1-2,4-8H3,(H,31,32)/t21-,22-,23+,24+,26-,27-,28+,29-,30+/m1/s1 3-[(3R,4S,5R,8S,9R,10S,13R,14R,17R)-3-hydroxy-5,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid 458.38 636572 BXGC0039576 Abrisaponin 1 C48H74O20 JSLMCQLSDGMMRX-UEMPELRYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CC2=O)C(=O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H74O20/c1-20-28(52)30(54)34(58)39(63-20)67-36-31(55)29(53)23(18-49)64-40(36)68-37-33(57)32(56)35(38(59)60)66-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-25,27-3 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R 970.48 10557876 BXGC0039577 p-Menthane-1,2,3-triol C10H20O3 NVGQNYUHEDOFOJ-UHFFFAOYSA-N CC(C1CCC(C(C1O)O)(C)O)C InChI=1S/C10H20O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-9,11-13H,4-5H2,1-3H3 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol 188.14 539044 BXGC0039578 costunolide C15H20O2 HRYLQFBHBWLLLL-IKTIWSOHSA-N C/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2CC/C(=C\CC1)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-/t13-,14+/m0/s1 (3aS,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 232.15 5458201 CHEMBL190377 BXGC0039579 Methyl Glycyrrhetinate C31H48O4 RMIVRCBSQPCSCQ-BDANYOJNSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1 methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate 484.36 102135 50058817 CHEMBL1271483 BXGC0039580 swertiajaponin C22H22O11 DLVLXOYLQKCAME-DGHBBABESA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 462.12 442659 CHEMBL4160301 BXGC0039581 n.a C22H20O5 OYMXVGBCNMQSNT-UHFFFAOYSA-N O=C(c1ccccc1)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C InChI=1S/C22H20O5/c1-22(2,13-27-21(26)14-8-4-3-5-9-14)12-17-18(23)15-10-6-7-11-16(15)19(24)20(17)25/h3-11,25H,12-13H2,1-2H3 364.13 CHEMBL188174 BXGC0039582 n.a C20H21NO5 BZJWIBFUENZRJZ-UONOGXRCSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c2OCOc2cc3[C@@H](CN1C)O InChI=1S/C20H21NO5/c1-21-8-14(22)12-7-17-20(26-9-25-17)19-11-6-16(24-3)15(23-2)5-10(11)4-13(21)18(12)19/h5-7,13-14,22H,4,8-9H2,1-3H3/t13-,14+/m0/s1 355.14 BXGC0039583 3,9,10-Trimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinolin-2-Ol C20H23NO4 KDFKJOFJHSVROC-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1O)Cc1c(C3)c(OC)c(cc1)OC InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3 3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol 341.16 10220 50152836 CHEMBL3780481 BXGC0039584 Vinyl hexanoate C8H14O2 LZWYWAIOTBEZFN-UHFFFAOYSA-N CCCCCC(=O)OC=C InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h4H,2-3,5-7H2,1H3 ethenyl hexanoate 142.1 76451 BXGC0039585 Hemsleyaconitine E C35H51NO9 XKMWQDYDSIXWDE-GLNVDEGWSA-N CCO[C@]12C[C@H](OC)[C@@H]3[C@@H]([C@H]1[C@@H](C3)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](CN4CC)(COC)[C@@H](C[C@@H]3OC)O)OC(=O)c1ccc(cc1)OC InChI=1S/C35H51NO9/c1-8-36-17-33(18-39-3)24(37)15-25(42-6)35-22-14-21-23(41-5)16-34(44-9-2,27(31(35)36)29(43-7)30(33)35)26(22)28(21)45-32(38)19-10-12-20(40-4)13-11-19/h10-13,21-31,37H,8-9,14-18H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28+,29+,30-,31-,33+,34-, 629.36 101494931 BXGC0039586 Prenylterphenyllin C25H26O5 YEVBMDOXFLFVJJ-UHFFFAOYSA-N COc1cc(c2ccc(cc2)O)c(c(c1c1ccc(c(c1)CC=C(C)C)O)O)OC InChI=1S/C25H26O5/c1-15(2)5-6-17-13-18(9-12-21(17)27)23-22(29-3)14-20(25(30-4)24(23)28)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol 406.18 23630784 CHEMBL1795464 BXGC0039587 n.a C29H48O PGJJEFIRPZZQMS-GSIPCWRLSA-N C[C@@H]1CC[C@H]2[C@@H]([C@H]1C)C1=CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O InChI=1S/C29H48O/c1-18-8-9-20-12-16-28(6)21(25(20)19(18)2)10-11-23-27(5)15-14-24(30)26(3,4)22(27)13-17-29(23,28)7/h10,18-20,22-25,30H,8-9,11-17H2,1-7H3/t18-,19+,20-,22+,23+,24+,25-,27+,28-,29-/m1/s1 412.37 BXGC0039588 n.a C34H36O8 NBIZLELOKAWPIH-PXIOCEODSA-N O=C(c1ccccc1)O[C@@H]1[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@@H]1OC(=O)c1ccccc1)(O)[C@](C)(CCC2)C(=O)O)C InChI=1S/C34H36O8/c1-20-23-15-18-40-25(23)19-24-26(20)27(41-29(35)21-11-6-4-7-12-21)28(42-30(36)22-13-8-5-9-14-22)34(39)32(24,2)16-10-17-33(34,3)31(37)38/h4-9,11-15,18,20,24,26-28,39H,10,16-17,19H2,1-3H3,(H,37,38)/t20-,24-,26-,27+,28+,32+,33+,34-/m0/s1 (4S,4aS,5R,6R,6aS,7R,11aS,11bR)-5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 572.24 10698321 BXGC0039589 Wallifoliol C29H34O10 CIHPBJOPSVVYIO-FKYWBYHRSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1(C2C(OC(=O)c2ccccc2)[C@]23C[C@@H](C(=C2[C@]1(O)C(=O)OC3(C)C)C)O)C)O InChI=1S/C29H34O10/c1-14-17(31)12-27-20(14)29(35,24(34)39-25(27,3)4)26(5)18(32)11-19-28(13-36-19,38-15(2)30)21(26)22(27)37-23(33)16-9-7-6-8-10-16/h6-10,17-19,21-22,31-32,35H,11-13H2,1-5H3/t17-,18-,19+,21?,22?,26+,27-,28-,29-/m0/s1 542.22 51028135 BXGC0039590 n.a C17H24O VYFQRHHQNNXVTJ-ZYWSWSITSA-N CCCCCCC/C=C\[C@@H](C#CC#C/C=C\C)O InChI=1S/C17H24O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h4,6,14,16-18H,3,5,7,9-10,12H2,1-2H3/b6-4-,16-14-/t17-/m1/s1 244.18 BXGC0039591 beta-Aflatrem C32H39NO4 ONMXSHAELZXSPO-SDPXOEJRSA-N C=CC(c1ccc2c(c1)c1C[C@H]3[C@@](c1[nH]2)(C)[C@@]1(C)CC[C@]24C(=CC(=O)[C@H](O2)C(O4)(C)C)[C@@]1(CC3)O)(C)C InChI=1S/C32H39NO4/c1-8-27(2,3)18-9-10-22-20(15-18)21-16-19-11-12-31(35)24-17-23(34)26-28(4,5)37-32(24,36-26)14-13-29(31,6)30(19,7)25(21)33-22/h8-10,15,17,19,26,33,35H,1,11-14,16H2,2-7H3/t19-,26-,29+,30+,31+,32-/m0/s1 501.29 90659015 BXGC0039592 n.a C15H12O6 NUNODKNZSZKXGY-GFCCVEGCSA-N Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)c(O)c(cc2O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-5,12,16-17,19-20H,6H2/t12-/m1/s1 288.06 BXGC0039593 n.a C27H30O16 XFFQVRFGLSBFON-KBGHMCAJSA-N OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26?,27?/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one 610.15 13647409 BXGC0039594 Veratrine C32H49NO9 DBUCFOVFALNEOO-WEWWNPNQSA-N C/C=C(\C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C)/C InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32 591.34 45006071 BXGC0039595 Licoriquinone A C27H32O6 IEIFKNNADXZPPK-KRWDZBQOSA-N COc1cc2OC[C@H](Cc2c(c1CC=C(C)C)OC)C1=CC(=O)C(=C(C1=O)CC=C(C)C)O InChI=1S/C27H32O6/c1-15(2)7-9-18-23(31-5)13-24-21(27(18)32-6)11-17(14-33-24)20-12-22(28)26(30)19(25(20)29)10-8-16(3)4/h7-8,12-13,17,30H,9-11,14H2,1-6H3/t17-/m0/s1 452.22 CHEMBL1929045 BXGC0039596 Ugandensolide C17H24O5 NYFWOFCJTJKPJY-QDEZUTFSSA-N CC(=O)O[C@@H]1[C@@H](O)C2=C([C@@]3([C@@H]1C(C)(C)CCC3)C)C(=O)OC2 InChI=1S/C17H24O5/c1-9(18)22-13-12(19)10-8-21-15(20)11(10)17(4)7-5-6-16(2,3)14(13)17/h12-14,19H,5-8H2,1-4H3/t12-,13+,14-,17+/m0/s1 [(4S,5S,5aS,9aS)-4-hydroxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate 308.16 12444581 CHEMBL256710 BXGC0039597 NEOBRITANNILACTONE A C17H26O5 URCJMQGGAZJGGL-MRJZCNKMSA-N CC(=O)OCCC[C@@H](C1=C[C@H]2[C@@H](C[C@@]1(C)O)OC(=O)[C@H]2C)C InChI=1S/C17H26O5/c1-10(6-5-7-21-12(3)18)14-8-13-11(2)16(19)22-15(13)9-17(14,4)20/h8,10-11,13,15,20H,5-7,9H2,1-4H3/t10-,11-,13+,15+,17+/m0/s1 [(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate 310.18 11515118 CHEMBL479889 BXGC0039598 N-Deethyl-N,19-didehydrosachaconitine C21H31NO4 XJSOPBATEOQJSE-AKTDKUJDSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@@H]2C[C@@H]1[C@@](C=N4)(C)CC[C@@H]3OC)O InChI=1S/C21H31NO4/c1-19-5-4-15(26-3)21-11-6-10-13(25-2)8-20(24,16(11)17(10)23)12(7-14(19)21)18(21)22-9-19/h9-18,23-24H,4-8H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,18-,19+,20+,21-/m1/s1 361.23 102511303 BXGC0039599 1-O-Gluco-2-O-gadoleic-glyceride C29H54O9 MZLYJJPXHZENRC-IEGVYWGYSA-N CCCCCCCCCC/C=C\CCCCCCCC(=O)OC(CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C29H54O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(32)37-23(20-30)22-36-29-28(35)27(34)26(33)24(21-31)38-29/h11-12,23-24,26-31,33-35H,2-10,13-22H2,1H3/b12-11-/t23?,24-,26-,27+,28-,29-/m1/s1 [1-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-icos-9-enoate 546.38 5317678 BXGC0039600 n.a C35H64O6 PMYIQOSLQPVVAD-WYTNYQDMSA-N CCCCCCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@H]1CC[C@H](O1)CCCCCCCC1=C[C@H](OC1=O)C)O)O)O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(36)32(37)24-25-33(38)34-26-23-30(41-34)21-18-15-13-14-17-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34-/m1/s1 580.47 BXGC0039601 Levocarnitine C7H15NO3 PHIQHXFUZVPYII-ZCFIWIBFSA-N O[C@@H](C[N+](C)(C)C)CC(=O)[O-] InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 (3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate 161.11 10917 DB00583 50037268 CHEMBL1149 BXGC0039602 n.a C38H44O11 BHYACPYMJTWJFH-GAMJZUNKSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](C1(C)C)OC(=O)C InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)31(47-22(3)40)28(30(37)41)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28-,29-,30+,31-,36+,37+,38+/m1/s1 676.29 BXGC0039603 gamabufotalin C24H34O5 FMTLOAVOGWSPEF-KJRPADTMSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24+/m1/s1 5-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 402.24 259803 CHEMBL465318 BXGC0039604 3,8-Dimethylundecane C13H28 WOGVWUCXENBLIV-UHFFFAOYSA-N CCCC(CCCCC(CC)C)C InChI=1S/C13H28/c1-5-9-13(4)11-8-7-10-12(3)6-2/h12-13H,5-11H2,1-4H3 3,8-dimethylundecane 184.22 86540 BXGC0039605 Lophanthoidin F C24H34O7 KAFLKOPTWXVBHC-RTPBUUFMSA-N CCO[C@H]1C2=C(C(=O)C(=O)C(=C2O)C(COC(=O)C)C)[C@@]2([C@@H]([C@@H]1O)C(C)(C)CCC2)C InChI=1S/C24H34O7/c1-7-30-21-15-16(24(6)10-8-9-23(4,5)22(24)20(21)29)19(28)18(27)14(17(15)26)12(2)11-31-13(3)25/h12,20-22,26,29H,7-11H2,1-6H3/t12?,20-,21+,22+,24-/m1/s1 2-[(4bS,8aS,9S,10S)-10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate 434.23 14193979 BXGC0039606 n.a C33H50O9 QRRWFSPIJZXDDO-JCLSNXNESA-N OC[C@H]1O[C@H](O)[C@@H]([C@@H]([C@@H]1O)O[C@@H]1C[C@@H](O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C)O InChI=1S/C33H50O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(40-29-27(36)24(14-34)41-30(38)28(29)37)12-25(35)32(18,4)21(20)8-9-31(22,26)3/h5,17,19-30,34-38H,1,6-15H2,2-4H3/t17-,19-,20+,21-,22+,23-,24+,25+,26-,27+,28+,29+,30-,31-,32-,33+ 590.35 BXGC0039607 n.a C15H21Cl6NO3 JMPKAYBAJGAMIR-GCNIAIERSA-N COC(=O)[C@@H](N(C(=O)/C=C/C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C15H21Cl6NO3/c1-9(14(16,17)18)6-5-7-12(23)22(3)11(13(24)25-4)8-10(2)15(19,20)21/h5,7,9-11H,6,8H2,1-4H3/b7-5+/t9-,10-,11-/m0/s1 472.97 BXGC0039608 1,2-Longidione C15H22O2 UNRUQXSWVRAKDG-UHFFFAOYSA-N O=C1C2CCC3C2C(C)(C)CCCC3(C1=O)C InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)10-6-5-9(11(10)14)12(16)13(15)17/h9-11H,4-8H2,1-3H3 234.16 534856 BXGC0039609 Yadanzioside C C34H46O17 HOEZNQMKHRGGTI-HLPBMULKSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(O)(C)C)\C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(36)51-24-26-33-11-47-34(26,30(44)46-6)27(42)23(41)25(33)32(5)9-15(19(37)13(2)14(32)8-17(33)50-28(24)43)48-29-22(40)21(39)20(38)16(10-35)49-29/h7,9,13-14,16-17,20-27,29,35,38-42,45H,8,10-11H2,1-6H3/b12-7+/t13-,14-,16 726.27 44584515 CHEMBL499465 BXGC0039610 Chabamide G C32H34N2O6 IEIIDTPGDULIBF-KFIHGQDKSA-N O=C([C@@H]1C=C[C@@H]([C@H]([C@@H]1/C=C/c1ccc2c(c1)OCO2)C(=O)N1CCCC1)c1ccc2c(c1)OCO2)N1CCCC1 InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)30(32(36)34-15-3-4-16-34)24(25)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2/b8-5+/t23-,24-,25-,30-/m1/s1 [(1R,4S,5S,6R)-4-(1,3-benzodioxol-5-yl)-6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-en-1-yl]-pyrrolidin-1-ylmethanone 542.24 102480094 BXGC0039611 Eurycomine E C16H12N2O3 OXLYRYAVJWCSDD-UHFFFAOYSA-N COc1ccc2c(c1)n1c(=O)c(=O)cc3c1c2ccn3C InChI=1S/C16H12N2O3/c1-17-6-5-11-10-4-3-9(21-2)7-12(10)18-15(11)13(17)8-14(19)16(18)20/h3-8H,1-2H3 280.08 10912909 50067496 CHEMBL3400666 BXGC0039612 10,13-Octadecadienoicacidmethylester C19H34O2 TYEPJNKESLRTEJ-UHFFFAOYSA-N CCCCC=CCC=CCCCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7,9-10H,3-5,8,11-18H2,1-2H3 methyl octadeca-10,13-dienoate 294.26 549045 BXGC0039613 n.a C15H24 XBWACJDEQIZTPR-UQFQIWMKSA-N CC([C@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]1[C@@H]([C@]21C)C3)C)C InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3/t9-,10-,11+,12-,13+,14+,15+/m1/s1 204.19 BXGC0039614 (-)-neodihydrocarveol C10H18O KRCZYMFUWVJCLI-LPEHRKFASA-N CC(=C)[C@H]1CC[C@@H]([C@@H](C1)O)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 (1R,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol 154.14 443184 BXGC0039615 Clematernoside K C104H162O56 BHHFSNCTZVVISM-GRZVMDJFSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[ InChI=1S/C104H162O56/c1-36-56(112)65(121)73(129)89(142-36)154-80-47(30-107)147-87(77(133)70(80)126)139-33-49-61(117)68(124)76(132)93(151-49)160-98(136)104-24-22-99(4,5)27-41(104)40-14-16-53-101(8)20-19-54(100(6,7)52(101)18-21-103(53,10)102(40,9)23-25-104) [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[( 2306.98 49799267 50322764 CHEMBL1171447 BXGC0039616 confluentin C22H30O2 WQOSNKWCIQZRGH-BPNKPRMTSA-N C/C(=C\CC[C@@]1(C)C=Cc2c(O1)cc(cc2O)C)/CCC=C(C)C InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m0/s1 (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dimethylchromen-5-ol 326.22 45278176 BXGC0039617 n.a C47H78O18 XFPBYUCYWVUISN-STLQCLNKSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@]3([C@@H]2[C@@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@@]2(C=O)CC[C@H](C3(C)C)O[C@@H]2OC[C@H]([C@H]([C@H]2O[C@H]2O[C@@H](C)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C47H78O18/c1-22(2)9-8-13-47(59,21-61-40-37(57)36(56)34(54)27(18-48)63-40)24-10-14-45(7)31(24)25(50)17-29-44(45,6)15-11-28-43(4,5)30(12-16-46(28,29)20-49)64-42-39(33(53)26(51)19-60-42)65-41-38(58)35(55)32(52)23(3)62-41/h9,20,23-42,48,50-59H,8,10-1 930.52 BXGC0039618 Panamin C20H22O9 KXEASOROAFAOHX-ZAHKZPOQSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/c2cc(OC)cc(=O)o2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c1-26-14-8-13(27-16(22)9-14)7-4-11-2-5-12(6-3-11)28-20-19(25)18(24)17(23)15(10-21)29-20/h2-9,15,17-21,23-25H,10H2,1H3/b7-4+/t15-,17-,18+,19-,20-/m1/s1 406.13 73348073 CHEMBL2442455 BXGC0039619 Pterolinus K C23H18O7 GKGJEHWLTNMFNY-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c1cc(OC)c(cc1c(c2)c1ccc(c(c1)O)OC)O InChI=1S/C23H18O7/c1-28-19-5-4-11(6-17(19)25)12-7-15-16(24)10-21(30-3)23(27)22(15)14-9-20(29-2)18(26)8-13(12)14/h4-10,25-26H,1-3H3 7-hydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxyphenanthrene-1,4-dione 406.11 53388317 CHEMBL1829656 BXGC0039620 n.a C15H15NO MJNYHZWCFFQCRW-KKRXSIFQSA-N CC(=O)/C=C\C=C\C=C\C=C\c1cccnc1 InChI=1S/C15H15NO/c1-14(17)9-6-4-2-3-5-7-10-15-11-8-12-16-13-15/h2-13H,1H3/b4-2+,5-3+,9-6-,10-7+ 225.12 BXGC0039621 enniatin K1 C32H55N3O9 WOLNKVVWOKWVJB-LZNKSJHBSA-N CC[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C InChI=1S/C32H55N3O9/c1-15-21-30(39)42-25(19(8)9)28(37)34(13)23(17(4)5)32(41)44-26(20(10)11)29(38)35(14)22(16(2)3)31(40)43-24(18(6)7)27(36)33(21)12/h16-26H,15H2,1-14H3/t21-,22-,23-,24+,25+,26+/m0/s1 (3S,6R,9S,12R,15S,18R)-3-ethyl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone 625.39 11006677 CHEMBL505058 BXGC0039622 n.a C41H68O14 MSEFXJHDXJYSIH-AJQSDSOLSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4([C@@]5([C@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@@H](C(O2)(C)C)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)25(54-33-29(49)26(46)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-24(45)36(3,4)55-39)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(50)28(48)27(47)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24-,25- 784.46 BXGC0039623 Alpha-Conidendrin C20H20O6 CAYMSCGTKZIVTN-TYILLQQXSA-N COc1cc2C[C@H]3C(=O)OC[C@@H]3[C@H](c2cc1O)c1ccc(c(c1)OC)O InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14+,19+/m1/s1 (3aR,9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one 356.13 457194 50378887 CHEMBL463246 BXGC0039624 Malonylshisonin C39H38O21 HCZDGTUAMVKZNE-KMKFZPLVSA-O O=C(C=Cc1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2ccc(c(c2)O)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 844.21 11972402 BXGC0039625 Wilfordside C43H49NO19 MOTYOVLJDKAHIA-XFSRGXLRSA-N CC(=O)OCC12C(OC(=O)C)C(OC(=O)c3ccccc3)C3[C@](C42OC(C(C(C1OC(=O)C)OC(=O)C)C4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)(C)O)C)ccnc1)(C)O InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(59-24(5)48)42(19-55-21(2)45)35(60-25(6)49)31(61-36(50)26-13-11-10-12-14-26)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)58-23(4)47/h10-17,20,29-35,53-54H,18-19H2,1-9H3 883.29 5315308 BXGC0039626 Andrographidine C C23H24O10 WGCQDTNINMCFAY-PUIBNRJISA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3/t16-,18-,19+,20-,23-/m1/s1 7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 460.14 5318484 BXGC0039627 2-(5-Oxohexyl)cyclopentanone C11H18O2 AHBATPPGCLRMTJ-UHFFFAOYSA-N CC(=O)CCCCC1CCCC1=O InChI=1S/C11H18O2/c1-9(12)5-2-3-6-10-7-4-8-11(10)13/h10H,2-8H2,1H3 2-(5-oxohexyl)cyclopentan-1-one 182.13 558468 BXGC0039628 3,6-Anhydro-D-galactose C6H10O5 DCQFFOLNJVGHLW-RDQKPOQOSA-N O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m1/s1 (1R,3S,4R,5S,8S)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol 162.05 13037720 9RN BXGC0039629 (-)-Galbacin C20H20O5 QFUXQRHAJWXPGP-HIGYNYDNSA-N C[C@@H]1[C@H](O[C@@H]([C@H]1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m0/s1 5-[(2S,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 340.13 11175182 BXGC0039630 JATAMANIN J C10H18O4 ZHKYTTFZXBSTEE-KATARQTJSA-N OCC(=C)[C@H]1C[C@@H]([C@@]([C@H]1CO)(C)O)O InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3/t7-,8+,9+,10+/m1/s1 (1S,2S,4S,5R)-5-(hydroxymethyl)-4-(3-hydroxyprop-1-en-2-yl)-1-methylcyclopentane-1,2-diol 202.12 46211183 CHEMBL1095564 BXGC0039631 neohesperidin C28H34O15 ARGKVCXINMKCAZ-BKCQJFQGSA-N OC[C@H]1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)C([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26?,27+,28+/m0/s1 7-[(2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 610.19 91820153 BXGC0039632 n.a C21H30O6 BMPRGPGLZWJNOP-VONRFDLSSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O)/C InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7-/t13-,14+,15-,17+,20+,21+/m0/s1 [(4S,4aS,5R,6S,8aR,9aR)-6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 378.2 101942890 BXGC0039633 2-Methylpropyl 6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside C15H28O10 AXXBLYJFVYELTA-DEQRYCOSSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H28O10/c1-7(2)3-22-13-11(19)10(18)9(17)8(25-13)4-23-14-12(20)15(21,5-16)6-24-14/h7-14,16-21H,3-6H2,1-2H3/t8-,9-,10+,11-,12+,13-,14-,15-/m1/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methylpropoxy)oxane-3,4,5-triol 368.17 101109242 BXGC0039634 4-[5-(3-Hydroxypropyl)-1-Benzofuran-2-Yl]-3-Methoxyphenol C18H18O4 CLYYUOMSXIPPJS-UHFFFAOYSA-N OCCCc1ccc2c(c1)cc(o2)c1ccc(cc1OC)O InChI=1S/C18H18O4/c1-21-17-11-14(20)5-6-15(17)18-10-13-9-12(3-2-8-19)4-7-16(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3 4-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-3-methoxyphenol 298.12 14213209 50391881 CHEMBL2147415 BXGC0039635 2-Pentacosanone C25H50O CDTIEPBCRWXMBD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(=O)C InChI=1S/C25H50O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)26/h3-24H2,1-2H3 pentacosan-2-one 366.39 547856 BXGC0039636 Dodecane, 5-cyclohexyl- C18H36 KBVIBWSEPXLFGZ-UHFFFAOYSA-N CCCCCCCC(C1CCCCC1)CCCC InChI=1S/C18H36/c1-3-5-7-8-10-14-17(13-6-4-2)18-15-11-9-12-16-18/h17-18H,3-16H2,1-2H3 dodecan-5-ylcyclohexane 252.28 524422 BXGC0039637 haemodorone C19H12O5 GVBJAQUCCACYEW-UHFFFAOYSA-N COc1c(O)cc2c3c1c(ccc3C(=O)OC2=O)c1ccccc1 InChI=1S/C19H12O5/c1-23-17-14(20)9-13-15-12(18(21)24-19(13)22)8-7-11(16(15)17)10-5-3-2-4-6-10/h2-9,20H,1H3 320.07 44179579 CHEMBL551732 BXGC0039638 Methyl 3,6-dodecadienoate C13H22O2 QOLQXDRXMBPSFD-ZDVGBALWSA-N CCCCC/C=C/C/C=C/CC(=O)OC InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,10-11H,3-6,9,12H2,1-2H3/b8-7+,11-10+ methyl (3E,6E)-dodeca-3,6-dienoate 210.16 5367408 BXGC0039639 n.a C40H62 ZYSFBWMZMDHGOJ-OSWMUTOLSA-N C/C(=C\C=C/C=C(/CC/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,17,19-22,27-31H,13-16,18,23-26,32H2,1-10H3/b12-11-,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ 542.49 BXGC0039640 Longumoside B C21H28O10 XCAAQXCIKODIDY-QUNBHGSGSA-N OC(=O)CC(CC(=O)O)(OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C21H28O10/c1-21(10-15(22)23,11-16(24)25)30-12-14-17(26)18(27)19(28)20(31-14)29-9-5-8-13-6-3-2-4-7-13/h2-8,14,17-20,26-28H,9-12H2,1H3,(H,22,23)(H,24,25)/b8-5+/t14-,17-,18+,19-,20-/m1/s1 3-methyl-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoxy]oxan-2-yl]methoxy]pentanedioic acid 440.17 71579641 CHEMBL2347639 BXGC0039641 5-deoxy-D-ribitol C5H12O4 FJGNTEKSQVNVTJ-LMVFSUKVSA-N OC[C@H]([C@H]([C@@H](O)C)O)O InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3/t3-,4+,5-/m0/s1 (2R,3S,4S)-pentane-1,2,3,4-tetrol 136.07 166761 BXGC0039642 Atratogenin A C21H28O4 YQNOQDNQJZJMBU-IYRBPIKBSA-N O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)c1ccoc1C InChI=1S/C21H28O4/c1-12-15(7-9-25-12)20(2)8-6-16-14(19(20)24)5-4-13-10-17(22)18(23)11-21(13,16)3/h4,7,9,14,16-18,22-23H,5-6,8,10-11H2,1-3H3/t14-,16+,17-,18-,20-,21+/m1/s1 (2R,4aS,4bR,6R,7R,10aR)-6,7-dihydroxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one 344.2 101418443 BXGC0039643 1,4-cyclohexadiene C6H8 UVJHQYIOXKWHFD-UHFFFAOYSA-N C1=CCC=CC1 InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2 cyclohexa-1,4-diene 80.06 12343 BXGC0039644 PAPUAFORIN D C32H46O4 RGSVQMYTCISWQL-FPKFIMPBSA-N CCC(C(=O)[C@@]12C(=O)C3=C([C@](C1=O)(C)C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)OC(C=C3)(C)C)C InChI=1S/C32H46O4/c1-11-22(6)25(33)32-26(34)24-16-18-29(7,8)36-27(24)30(9,28(32)35)19-23(15-14-21(4)5)31(32,10)17-12-13-20(2)3/h13-14,16,18,22-23H,11-12,15,17,19H2,1-10H3/t22?,23-,30+,31+,32-/m1/s1 494.34 11038341 CHEMBL518316 BXGC0039645 columbianetin acetate C16H16O5 IQTTZQQJJBEAIM-ZDUSSCGKSA-N CC(=O)OC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl acetate 288.1 161409 BXGC0039646 neoline C24H39NO6 XRARAKHBJHWUHW-UHFFFAOYSA-N COCC12CCC(C34C2C(OC)C(C3N(C1)CC)C1(C2C4CC(C2O)C(C1)OC)O)O InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3 437.28 120682 BXGC0039647 beta-hydroxymyristic acid C14H28O3 ATRNZOYKSNPPBF-UHFFFAOYSA-N CCCCCCCCCCCC(CC(=O)O)O InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17) 3-hydroxytetradecanoic acid 244.2 16064 BXGC0039648 Helioscopinolide I C20H24O4 HEWHSDALWFDVII-CQNRTFJUSA-N CC1=C2C=C3CC[C@H]4[C@@]([C@@H]3C[C@H]2OC1=O)(C)C=C(C(=O)C4(C)C)O InChI=1S/C20H24O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,9,13,15-16,21H,5-6,8H2,1-4H3/t13-,15-,16-,20+/m1/s1 (4aS,10aR,11aR,11bS)-2-hydroxy-4,4,8,11b-tetramethyl-4a,5,6,10a,11,11a-hexahydronaphtho[2,1-f][1]benzofuran-3,9-dione 328.17 10782510 BXGC0039649 Cryptolipine C16H12N2 KURWKDDWCJELSV-UHFFFAOYSA-O Cn1c2ccccc2cc2c1=c1ccccc1=[NH+]2 InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3/p+1 5-methyl-10H-indolo[3,2-b]quinolin-5-ium 233.11 446654 CHEMBL456244 BXGC0039650 Cryptolepine C16H12N2 KURWKDDWCJELSV-UHFFFAOYSA-N Cn1c2ccccc2cc2c1c1ccccc1n2 InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3 5-methylindolo[3,2-b]quinoline 232.1 82143 50412201 CHEMBL119096 BXGC0039651 2,3-Diacetyl Maslinic Acid C34H52O6 BZDICYRSPZNHNV-LULZRBEKSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1OC(=O)C)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C34H52O6/c1-20(35)39-24-19-31(7)25(30(5,6)27(24)40-21(2)36)12-13-33(9)26(31)11-10-22-23-18-29(3,4)14-16-34(23,28(37)38)17-15-32(22,33)8/h10,23-27H,11-19H2,1-9H3,(H,37,38)/t23-,24+,25-,26+,27-,31-,32+,33+,34-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 556.38 14010966 50346699 CHEMBL508614 BXGC0039652 n.a C24H26O7 PIEMWXYQJOKFCW-IULGZIFLSA-N C/C=C(\C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C=C(C)C)(C)C)/C InChI=1S/C24H26O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)28-20(15)19)31-24(5,6)22(21)29-18(26)12-13(2)3/h7-12,21-22H,1-6H3/b14-7-/t21-,22-/m1/s1 426.17 BXGC0039653 METHYL 10-OCTADECENOATE C19H36O2 HHZIOLLKZWLCOX-UHFFFAOYSA-N CCCCCCCC=CCCCCCCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10H,3-8,11-18H2,1-2H3 methyl octadec-10-enoate 296.27 25642 BXGC0039654 Taiwaninal C20H28O5 VJKPKHCYTDHLAE-RDOJZNBBSA-N O=Cc1cc(C(C)C)c(c2c1[C@@]1(C)CC[C@@H](C([C@@H]1[C@@H](O2)O)(C)C)O)O InChI=1S/C20H28O5/c1-10(2)12-8-11(9-21)14-16(15(12)23)25-18(24)17-19(3,4)13(22)6-7-20(14,17)5/h8-10,13,17-18,22-24H,6-7H2,1-5H3/t13-,17-,18+,20+/m0/s1 (6R,6aR,8S,10aS)-4,6,8-trihydroxy-7,7,10a-trimethyl-3-propan-2-yl-6a,8,9,10-tetrahydro-6H-benzo[c]chromene-1-carbaldehyde 348.19 12148908 BXGC0039655 isoscutellarein C15H10O6 NXHQVROAKYDSNW-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H 5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one 286.05 5281665 CHEMBL1093284 BXGC0039656 Javanicoside I C32H42O16 MCEDXDRMVVMREW-FCODWIRGSA-N OC[C@H]1O[C@@H](OC2=C[C@@H](C)[C@H]3[C@@](C2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,12-13,15-16,18-24,26,28,33,35-38,40H,8-10H2,1-5H3/t12-,13+,15-,16-,18-,19+,20 682.25 11445340 BXGC0039657 (1'R,2'S,6'R)-2-Hydroxyisopanduratin A C25H28O4 WKJOSDIVVPRKTB-TXTKFYIRSA-N CC(=CC[C@@H]1C(=CC[C@H]([C@@H]1c1ccccc1)C(=O)c1c(O)cc(cc1O)O)C)C InChI=1S/C25H28O4/c1-15(2)9-11-19-16(3)10-12-20(23(19)17-7-5-4-6-8-17)25(29)24-21(27)13-18(26)14-22(24)28/h4-10,13-14,19-20,23,26-28H,11-12H2,1-3H3/t19-,20-,23-/m1/s1 [(1R,5S,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone 392.2 23656472 CHEMBL255085 BXGC0039658 Catalponone C15H16O2 CWIWSAPEOCRNMD-UHFFFAOYSA-N CC(=CCC1CC(=O)c2c(C1=O)cccc2)C InChI=1S/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11H,8-9H2,1-2H3 2-(3-methylbut-2-enyl)-2,3-dihydronaphthalene-1,4-dione 228.12 5320004 BXGC0039659 n.a C31H40O10 GKULTELGFCWVTD-RGJMKHISSA-N C=C[C@]1(C)C[C@H](O)[C@@H]2[C@](C1=O)(O)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](C1(C)C)OC(=O)C InChI=1S/C31H40O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(35)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,19-25,34-35,38H,1,14-15H2,2-7H3/t19-,20+,21-,22+,23-,24-,25+,29+,30+,31+/m0/s1 572.26 BXGC0039660 Chlorochrymorin C15H19ClO5 VTKBHHKUNBJMHE-HWXSHQRMSA-N C[C@@H]([C@@H]1C[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@]31O[C@@H]3[C@H]([C@]2(C)O)Cl)O InChI=1S/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1 314.09 442178 BXGC0039661 PHYTONE C18H36O WHWDWIHXSPCOKZ-IAGOWNOFSA-N C[C@H](CCCC(C)C)CCC[C@H](CCCC(=O)C)C InChI=1S/C18H36O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-17H,6-14H2,1-5H3/t16-,17-/m1/s1 (6R,10R)-6,10,14-trimethylpentadecan-2-one 268.28 1810793 BXGC0039662 n.a C4H2Br3ClO UYCYFWPPJPOBFF-SCSAIBSYSA-N BrC(=CC(=O)[C@H](Br)Cl)Br InChI=1S/C4H2Br3ClO/c5-3(6)1-2(9)4(7)8/h1,4H/t4-/m1/s1 337.73 BXGC0039663 n.a C17H25NO HTEAEKZTQDWCBO-FIPLFPIMSA-N CC[C@@H](CN=C(/C=C\CCCCC#CC#CC)O)C InChI=1S/C17H25NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h13-14,16H,5,9-12,15H2,1-3H3,(H,18,19)/b14-13-/t16-/m0/s1 259.19 BXGC0039664 n.a C20H22O4 MKWRZRSZWLGZKK-OTBILJLCSA-N C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@@H](O2)c1ccc(c(c1)O)OC InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-17(22-3)16(21)11-14/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m1/s1 326.15 BXGC0039665 n.a C35H58O6 VWDLOXMZIGUBKM-KCEPNAKISA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25-,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-/m1/ 574.42 BXGC0039666 n.a C58H98O27 QJUQFMKCRFZSMM-NDDVLBQPSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@H]([C@@H](CC[C@H]([C@H]3CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]2O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]( InChI=1S/C58H98O27/c1-23(6-7-24(2)29-10-11-30-28-9-8-26-16-27(12-14-57(26,4)31(28)13-15-58(29,30)5)78-54-45(71)41(67)37(63)32(17-59)79-54)25(3)21-76-53-49(75)51(85-56-47(73)43(69)39(65)34(19-61)81-56)40(66)36(83-53)22-77-52-48(74)44(70)50(35(20-62)82-52)8 (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6 1226.63 21580612 BXGC0039667 n.a C42H52N2O14 AVAKDVULNKXCEJ-DHCPAFAVSA-N OC/C=C(/C(=NCCCCN=C([C@@H]1[C@@H](c2ccccc2)[C@]2([C@H]([C@]1(O)c1c(OC)cc(cc1O2)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)OC)O)O)\C InChI=1S/C42H52N2O14/c1-23(16-19-45)37(50)43-17-8-9-18-44-38(51)33-31(24-10-6-5-7-11-24)42(25-12-14-26(53-2)15-13-25)40(57-39-36(49)35(48)34(47)30(22-46)56-39)41(33,52)32-28(55-4)20-27(54-3)21-29(32)58-42/h5-7,10-16,20-21,30-31,33-36,39-40,45-49,52H,8-9,1 808.34 10865699 BXGC0039668 Centellasaponin A C48H78O19 UKZNRIQOGQPWHP-GQHFFMBASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=C4CC(CC3)(C)C)CC[C@H]3[C@@]5(C)CC[C@@H]4[C@]3(C)C[C@H]([C@@H]([C@@]4(C)CO)O)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h21,24-41,49-60H,8- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a 958.51 21633803 BXGC0039669 n.a C84H134O42 AFLKYKNVPJFJBF-WNJFKHSASA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)COC(=O)/C(=C/CC[C@@](C=C)(O)C)/CO)OC(=O)[C@]34CCC(C[C@H]4C4=CC[C@@H]5[C@]([C@@]4(C[C@@H]3O)C)(C)CC[C@@H]3[C@@]5(C)CC[C@@H](C3(C)C)O[C@H]3O[C@@H](CO[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4OC[C InChI=1S/C84H134O42/c1-11-80(7,109)18-12-13-34(25-85)68(107)110-31-42-53(97)56(100)66(125-75-67(124-73-60(104)54(98)51(95)41(26-86)117-73)61(105)63(33(2)116-75)121-71-62(106)64(40(90)30-113-71)122-69-57(101)48(92)37(87)27-111-69)76(119-42)126-77(108)84-22 1814.83 BXGC0039670 Nodakenin C20H24O9 HXCGUCZXPFBNRD-DNLMCPORSA-N OC[C@H]1O[C@@H](OC([C@@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 (2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one 408.14 73191 50242388 CHEMBL459825 BXGC0039671 6-methoxyeuparin C14H14O3 XFSSPJGVPRWHLS-UHFFFAOYSA-N COc1cc2oc(cc2cc1C(=O)C)C(=C)C InChI=1S/C14H14O3/c1-8(2)12-6-10-5-11(9(3)15)14(16-4)7-13(10)17-12/h5-7H,1H2,2-4H3 1-(6-methoxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone 230.09 182181 CHEMBL451121 BXGC0039672 Cnidimol C C10H8O5 YFSVMSTWCJUXNI-UHFFFAOYSA-N OCc1oc2cc(O)cc(c2c(=O)c1)O InChI=1S/C10H8O5/c11-4-6-3-8(14)10-7(13)1-5(12)2-9(10)15-6/h1-3,11-13H,4H2 5,7-dihydroxy-2-(hydroxymethyl)chromen-4-one 208.04 70697378 CHEMBL2087914 BXGC0039673 dehydroergosterol C28H42O QSVJYFLQYMVBDR-CMNOFMQQSA-N O[C@H]1CC[C@]2(C(=CC=C3C2=CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1 (3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol 394.32 6436660 BXGC0039674 3Beta-O-(Beta-D-Dignosyl)-16Beta-Acetoxy-14-Hydroxy-5Alpha,14Beta-Card-20-(22)-Enolide C32H48O9 JLPDBLFIVFSOCC-MSNQMZSTSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21+,22+,23-,24-,25+,27+,28+,29+,30+,31-,32+/m1/s1 [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 576.33 16756310 CHEMBL1162954 BXGC0039675 Salicylic acid, chloroacetate C9H14O HOBBEYSRFFJETF-VIFPVBQESA-N CC1=CC[C@@H](CC1)C(=O)C InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3/t9-/m0/s1 1-[(1R)-4-methylcyclohex-3-en-1-yl]ethanone 138.1 10909635 BXGC0039676 n.a C21H20O12 OVSQVDMCBVZWGM-LQSBFMDOSA-O [OH2+]C[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p+1/t13-,15-,17+,18-,21+/m0/s1 465.1 BXGC0039677 n.a C30H48O5 WRACWYWAPQQRKC-WQNZYLAGSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@H]1C(C)(C)[C@H]([C@@H](C3)O)O)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@@H](CC2)C)C(=O)O InChI=1S/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16-,17+,19-,20-,21-,22+,23-,24+,27-,28-,29-,30+/m1/s1 488.35 BXGC0039678 3-hydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-acetone C11H14O5 CJSXFEKGRAQPTL-UHFFFAOYSA-N OCC(=O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C11H14O5/c1-15-9-4-7(3-8(13)6-12)5-10(16-2)11(9)14/h4-5,12,14H,3,6H2,1-2H3 1-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-one 226.08 14008908 BXGC0039679 alpha-keto-delta-guanidinovaleric acid C6H11N3O3 ARBHXJXXVVHMET-UHFFFAOYSA-N NC(=N)NCCCC(=O)C(=O)O InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) 5-(diaminomethylideneazaniumyl)-2-oxopentanoate 173.08 558 JX7 BXGC0039680 4'-O-glucosyl-5-O-methylvisamminol C22H28O11 XATAXBHNGRMKLI-NUTNSJPXSA-N OC[C@H]1O[C@@H](OC(C2Oc3c(C2)c(OC)c2c(c3)oc(cc2=O)CO)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O11/c1-22(2,33-21-19(28)18(27)17(26)14(8-24)32-21)15-5-10-12(31-15)6-13-16(20(10)29-3)11(25)4-9(7-23)30-13/h4,6,14-15,17-19,21,23-24,26-28H,5,7-8H2,1-3H3/t14-,15?,17-,18+,19-,21+/m1/s1 7-(hydroxymethyl)-4-methoxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one 468.16 101784436 BXGC0039681 camphenehydrate C10H16.H2O CIPMFUYUYFTHPO-UHFFFAOYSA-N C=C1C2CCC(C1(C)C)C2.O InChI=1S/C10H16.H2O/c1-7-8-4-5-9(6-8)10(7,2)3;/h8-9H,1,4-6H2,2-3H3;1H2 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane;hydrate 136.13 22155067 BXGC0039682 (E)-6-Hexadecen-4-yne C16H28 GGGLEUVNRXQLAN-WYMLVPIESA-N CCCCCCCCC/C=C/C#CCCC InChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h12,14H,3-7,9,11,13,15-16H2,1-2H3/b14-12+ (E)-hexadec-6-en-4-yne 220.22 5367338 BXGC0039683 n.a C32H54O NEZAZNOSRYMKBT-BIKXNBEXSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CCC(=C)C(C)(C)C InChI=1S/C32H54O/c1-21(10-11-22(2)27(3,4)5)23-14-16-30(9)25-13-12-24-28(6,7)26(33)15-17-31(24)20-32(25,31)19-18-29(23,30)8/h21,23-26,33H,2,10-20H2,1,3-9H3/t21-,23-,24+,25-,26+,29-,30+,31-,32+/m1/s1 454.42 BXGC0039684 Berberine Chloride C20H18NO4.ClH VKJGBAJNNALVAV-UHFFFAOYSA-M COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1.[Cl-] InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1 336.12 12456 CHEMBL12089 BXGC0039685 premarrubiin C20H28O4 OQLCWZJEAYGVQE-TXWGWWACSA-N O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@]1([C@@H](C2)C)CC[C@]2(O1)COC=C2 InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1 332.2 168199 BXGC0039686 beta, beta-dimethylacrylshikonin C21H22O6 BATBOVZTQBLKIL-UHFFFAOYSA-N CC(=CCC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3 [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate 370.14 32465 BXGC0039687 (2S)-5,7,2',4'-Tetrahydroxyflavanone C15H12O6 QBLQLKNOKUHRCH-ZDUSSCGKSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2/t13-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 10356745 50251005 CHEMBL458395 BXGC0039688 n.a C35H52O12 FMBUMRDTMFABLR-VQPLQEPGSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@@]5([C@@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C35H52O12/c1-17-28(36)24(39-5)14-26(43-17)47-30-18(2)44-33(29(37)31(30)40-6)45-21-11-12-34(3)20(13-21)8-9-22-23(34)10-7-19-15-41-35(4)27(19)25(16-42-35)46-32(22)38/h8,15,17-18,21-31,33,36-37H,7,9-14,16H2,1-6H3/t17-,18+,21-,22+,23-,24-,25+,26-,27- 664.35 BXGC0039689 Sesguoiaflavone C31H20O9 LZEKELFEQPQVCM-UHFFFAOYSA-N COc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O InChI=1S/C31H20O9/c1-38-18-7-8-19-22(34)13-27(39-28(19)11-18)16-4-9-21(33)20(10-16)29-23(35)12-24(36)30-25(37)14-26(40-31(29)30)15-2-5-17(32)6-3-15/h2-14,32-33,35-36H,1H3 5,7-dihydroxy-8-[2-hydroxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one 536.11 5321275 BXGC0039690 furanodienone C15H18O2 XVOHELPNOXGRBQ-NXAIOARDSA-N C/C/1=C\C(=O)c2c(C/C(=C/CC1)/C)occ2C InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7+,11-6+ (5E,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one 230.13 6506548 BXGC0039691 (3R)-3alpha,7beta-Dimethyl-6-(3-oxobutyl)-3,3aalpha,4,7,8,8abeta-hexahydro-2H-cyclohepta[b]furan-2-one C15H22O3 KVWUOMNJFDNWQM-FRJFDASCSA-N CC(=O)CCC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,11,13-14H,4-5,7-8H2,1-3H3/t9-,11+,13+,14-/m0/s1 250.16 102292141 CHEMBL3594243 BXGC0039692 Egonol Oleate C37H50O6 GVZWPCDBHBSBHJ-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2 InChI=1S/C37H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(38)40-23-18-19-29-24-31-27-33(43-37(31)35(25-29)39-2)30-21-22-32-34(26-30)42-28-41-32/h10-11,21-22,24-27H,3-9,12-20,23,28H2,1-2H3/b11-10- 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (Z)-octadec-9-enoate 590.36 56659293 50355396 CHEMBL1834808 BXGC0039693 Indicumolide B C17H24O6 TXHCRRBMSROPJF-WWKHQLGGSA-N CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)[C@@]([C@H](C2)O)(C)O)C InChI=1S/C17H24O6/c1-7-5-11(22-9(3)18)13-8(2)16(20)23-15(13)14-10(7)6-12(19)17(14,4)21/h8,11-15,19,21H,5-6H2,1-4H3/t8-,11+,12+,13-,14+,15+,17+/m1/s1 [(3R,3aR,4S,8S,9R,9aS,9bS)-8,9-dihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate 324.16 44477821 BXGC0039694 n.a C22H38O3 VPMIZQQBIXRMPF-XRYRHKQGSA-N CC(=O)OCC[C@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C22H38O3/c1-16(23)24-15-14-20(4)12-8-18-21(5)11-7-10-19(2,3)17(21)9-13-22(18,6)25-20/h17-18H,7-15H2,1-6H3/t17-,18+,20-,21-,22+/m0/s1 350.28 BXGC0039695 n.a C48H82O20 QCCQLRNQOAQMKU-OCVYOWGDSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CC[C@@H](C(=C)C)OO)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O20/c1-21(2)24(68-61)10-16-48(8,67-42-39(60)36(57)33(54)26(19-50)63-42)22-9-14-47(7)31(22)23(52)17-29-45(5)13-12-30(44(3,4)28(45)11-15-46(29,47)6)65-43-40(37(58)34(55)27(20-51)64-43)66-41-38(59)35(56)32(53)25(18-49)62-41/h22-43,49-61H,1,9-2 978.54 BXGC0039696 2,6-Dihydroxy-4-methoxyphenyl[2beta-(3-methyl-2-butenyl)-3-methyl-6alpha-phenyl-3-cyclohexene-1beta-yl]methanone C26H30O4 LYDZCXVWCFJAKQ-IMSXRSKXSA-N COc1cc(O)c(c(c1)O)C(=O)[C@H]1[C@@H](CC=C(C)C)C(=CC[C@@H]1c1ccccc1)C InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m0/s1 (2,6-dihydroxy-4-methoxyphenyl)-[(1S,2R,6S)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 406.21 25023021 BXGC0039697 ISOVOUACAPENOL B C27H34O5 AJGZFQDMKBTWTH-GGUBNDNLSA-N O=C(c1ccccc1)O[C@@H]1C[C@@H]2[C@@H]([C@@]3([C@]1(O)C(C)(C)CCC3)C)Cc1c([C@@]2(C)O)cco1 InChI=1S/C27H34O5/c1-24(2)12-8-13-25(3)19-15-21-18(11-14-31-21)26(4,29)20(19)16-22(27(24,25)30)32-23(28)17-9-6-5-7-10-17/h5-7,9-11,14,19-20,22,29-30H,8,12-13,15-16H2,1-4H3/t19-,20+,22+,25+,26+,27+/m0/s1 [(4aR,5R,6aR,7S,11aS,11bR)-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate 438.24 11812203 CHEMBL491584 BXGC0039698 n.a C6H6O3 OXXDGKNPRNPMLS-UHFFFAOYSA-N O=c1ccoc(c1C)O InChI=1S/C6H6O3/c1-4-5(7)2-3-9-6(4)8/h2-3,8H,1H3 126.03 BXGC0039699 glaucocalyxin A C20H28O4 UCDVIBNDYLUWFP-IYGCZBNYSA-N C=C1C2CC[C@H]3C(C1=O)(C2O)[C@H](O)C[C@H]1[C@@]3(C)CCC(=O)C1(C)C InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11?,12-,13-,15-,17?,19+,20?/m1/s1 332.2 50987570 BXGC0039700 Aubergenone C15H24O2 MSSWKGZMPUXALD-FJJYHAOUSA-N O=C1C=C[C@]2([C@H]([C@H]1C)C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H24O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h6,8,10-12,17H,5,7,9H2,1-4H3/t10-,11-,12+,15+/m1/s1 (1R,4aS,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one 236.18 15601418 BXGC0039701 3,4-methylenedioxy-2',4'-dimethoxychalcone C18H16O5 XMQLRMQKCIIQEY-XVNBXDOJSA-N COc1ccc(c(c1)OC)C(=O)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C18H16O5/c1-20-13-5-6-14(17(10-13)21-2)15(19)7-3-12-4-8-16-18(9-12)23-11-22-16/h3-10H,11H2,1-2H3/b7-3+ (E)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one 312.1 5319619 50363137 CHEMBL1945702 BXGC0039702 Cassiarin B C18H19NO4 OTLORQJLOJHVHW-UHFFFAOYSA-N COC(=O)CCCn1c(C)cc2c3c1cc(C)oc3cc(=O)c2 InChI=1S/C18H19NO4/c1-11-7-13-9-14(20)10-16-18(13)15(8-12(2)23-16)19(11)6-4-5-17(21)22-3/h7-10H,4-6H2,1-3H3 313.13 17756116 CHEMBL594329 BXGC0039703 n.a C19H21NO4 LZDZXNMXZLWRLZ-HNNXBMFYSA-N COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc1OCOc1c2 InChI=1S/C19H21NO4/c1-20-6-5-13-9-18-19(24-11-23-18)10-14(13)15(20)7-12-3-4-17(22-2)16(21)8-12/h3-4,8-10,15,21H,5-7,11H2,1-2H3/t15-/m0/s1 327.15 BXGC0039704 (5E)-9alpha-Acetoxy-1beta-isopropenyl-3abeta,6-dimethyl-10-methylene-1,2,3,3a,4,7,8,9,10,11,12,12aalpha-dodecahydrocyclopentacycloundecene-3-one C22H32O3 LEKTXKLLRZYNPF-RMBAWTSGSA-N CC(=O)O[C@H]1CC/C(=C/C[C@@]2([C@@H](CCC1=C)[C@H](CC2=O)C(=C)C)C)/C InChI=1S/C22H32O3/c1-14(2)18-13-21(24)22(6)12-11-15(3)7-10-20(25-17(5)23)16(4)8-9-19(18)22/h11,18-20H,1,4,7-10,12-13H2,2-3,5-6H3/b15-11+/t18-,19+,20+,22-/m1/s1 [(1S,3aR,5E,9S,12aS)-3a,6-dimethyl-10-methylidene-3-oxo-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate 344.24 70676027 BXGC0039705 n.a C29H36O11 PAMIYNCDAXEJEB-WLLWGHFNSA-N OC[C@]1(C)O[C@H]2[C@@]3([C@H]1[C@H]1C[C@H]4[C@@](O1)(O)[C@]1(OC4(C3)CC[C@@](C1)(C)C(=O)[C@@H](/C=C/1\OC(=O)C(=C1)C)C)O)OC(=O)C2 InChI=1S/C29H36O11/c1-14(7-16-8-15(2)23(33)36-16)22(32)24(3)5-6-26-12-27-19(10-20(31)39-27)38-25(4,13-30)21(27)17-9-18(26)29(35,37-17)28(34,11-24)40-26/h7-8,14,17-19,21,30,34-35H,5-6,9-13H2,1-4H3/b16-7-/t14-,17-,18-,19-,21+,24-,25+,26?,27+,28+,29+/m1/s1 560.23 BXGC0039706 monoethyl succinate C6H10O4 LOLKAJARZKDJTD-UHFFFAOYSA-N CCOC(=O)CCC(=O)O InChI=1S/C6H10O4/c1-2-10-6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8) 4-ethoxy-4-oxobutanoic acid 146.06 70610 9J3 BXGC0039707 Liguloxide C15H26O GXMJXGUEPXEOGR-BGPZULBFSA-N C[C@H]1CC[C@@H]2C[C@]3([C@@H]1CC[C@H]3C)OC2(C)C InChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+,15-/m0/s1 222.2 10955170 BXGC0039708 3',4'-Disenecioylkhellactone C24H26O7 UHWIZIJICYWABA-GOTSBHOMSA-N CC(=CC(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C=C(C)C)(C)C)C InChI=1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m0/s1 [(9S,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate 426.17 1119128 CHEMBL517515 BXGC0039709 isopanduratin A1 C26H30O4 MFPMXYUSFDUYRN-PQNGQFLHSA-N COc1cc(O)cc(c1C(=O)[C@@H]1CC=C([C@H]([C@H]1c1ccccc1)CC=C(C)C)C)O InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(24(20)18-8-6-5-7-9-18)26(29)25-22(28)14-19(27)15-23(25)30-4/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21-,24-/m1/s1 (2,4-dihydroxy-6-methoxyphenyl)-[(1R,5S,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 406.21 44444913 CHEMBL252524 BXGC0039710 Oleuropein C25H32O13 RFWGABANNQMHMZ-ZCHJGGQASA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1 methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 540.18 5281544 CHEMBL1911053 BXGC0039711 n.a C15H14O4 KERBJGSINMWDGS-ZCFIWIBFSA-N C[C@@H]1COC2=C(C)C(=O)C(=O)c3c2c1cc(O)c3C InChI=1S/C15H14O4/c1-6-5-19-15-8(3)13(17)14(18)11-7(2)10(16)4-9(6)12(11)15/h4,6,16H,5H2,1-3H3/t6-/m1/s1 258.09 BXGC0039712 galactose C6H12O6 WQZGKKKJIJFFOK-UZJJNQGWSA-N OCC1OC(O)C([C@H]([C@H]1O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3-,4-,5?,6?/m0/s1 (4S,5R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 59083882 BXGC0039713 balsaminone B C27H22O10 NAVQPSCNRHEZLY-FPISNOLNSA-N OC[C@H]1O[C@@H](Oc2c(OC)c3c4C(=O)c5ccccc5C(=O)c4oc3c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H22O10/c1-34-26-17-16-18(29)11-6-2-3-7-12(11)19(30)25(16)36-23(17)13-8-4-5-9-14(13)24(26)37-27-22(33)21(32)20(31)15(10-28)35-27/h2-9,15,20-22,27-28,31-33H,10H2,1H3/t15-,20-,21+,22-,27+/m1/s1 506.12 10815442 CHEMBL463739 BXGC0039714 FALACONITINE C34H47NO10 AWCSAXLOUNZFKK-TUCMIPCLSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3C2=C[C@@H]([C@]3(C[C@@H]4[C@@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)OC)O)OC)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+, 629.32 441732 BXGC0039715 S-Gambogic acid C38H44O8 GEZHEQNLKAOMCA-QGGWTAHSSA-N CC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36+,37+,38- 628.3 101406629 BXGC0039716 n.a C14H16O6 KYPPXDNYBXBMEB-LVDDQXARSA-N O[C@@H](COC(=O)C)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C14H16O6/c1-10(15)19-8-13(17)9-20-14(18)7-4-11-2-5-12(16)6-3-11/h2-7,13,16-17H,8-9H2,1H3/b7-4+/t13-/m0/s1 280.09 BXGC0039717 Monoterpenylmagnolol C28H34O2 QIWQHZQTBNPZSG-XZOQPEGZSA-N C=CCc1cc([C@@H]2C=C(C)CC[C@H]2C(C)C)c(c(c1)c1cc(CC=C)ccc1O)O InChI=1S/C28H34O2/c1-6-8-20-11-13-27(29)24(15-20)26-17-21(9-7-2)16-25(28(26)30)23-14-19(5)10-12-22(23)18(3)4/h6-7,11,13-18,22-23,29-30H,1-2,8-10,12H2,3-5H3/t22-,23+/m0/s1 2-(2-hydroxy-5-prop-2-enylphenyl)-6-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol 402.26 11732171 CHEMBL3765325 BXGC0039718 Capsicastrine C33H55NO7 LXITVHCOOLDNBB-DGXPAVOPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]([C@@H]3[C@@H]([C@H]3CC[C@@H](CN3)C)C)O)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H55NO7/c1-17-5-8-24(34-15-17)18(2)27-25(36)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)40-31-30(39)29(38)28(37)26(16-35)41-31/h6,17-18,20-31,34-39H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-/m (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 577.4 21575044 CHEMBL501322 BXGC0039719 Glutinone C30H48O XUPCBKGIPJPDGW-VZTATICASA-N O=C1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1 (6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one 424.37 10071029 50269628 CHEMBL517609 BXGC0039720 n.a C30H52O PCZXEAAHGUQDNV-KFHUPZAUSA-N O[C@H]1CC[C@@H]2[C@H](C1(C)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H52O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 428.4 BXGC0039721 (17alpha,23E)-5alpha-Dammara-20,23-diene-3beta,25-diol C30H50O2 HSBKLMIYIQJQRR-UEJBRJBPSA-N C=C([C@@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-13-18-29(7)22(21)11-12-24-28(6)17-15-25(31)27(4,5)23(28)14-19-30(24,29)8/h9,16,21-25,31-32H,1,10-15,17-19H2,2-8H3/b16-9+/t21-,22+,23-,24+,25-,28-,29+,30+/m0/s1 (3S,5R,8R,9R,10R,13R,14R,17R)-17-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 442.38 9955042 CHEMBL432848 BXGC0039722 n.a C30H48O3 HNJKFVJZKCXLRL-FZFNOLFKSA-N CC1=CC[C@]2([C@H]([C@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h10,19-24,31H,8-9,11-17H2,1-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 456.36 BXGC0039723 n.a C27H43NO3 RMMINDRCVQZDMN-SLZUFSGJSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H]2[C@H]3C[C@@H]([C@H]3[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]3(C)O)O)C1)C InChI=1S/C27H43NO3/c1-15-4-7-24-27(3,31)25-21(14-28(24)13-15)19-11-22-18(20(19)12-23(25)30)6-5-16-10-17(29)8-9-26(16,22)2/h5,15,17-25,29-31H,4,6-14H2,1-3H3/t15-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,27+/m0/s1 429.32 BXGC0039724 Aristolactam I C17H11NO4 MXOKGWUJNGEKBH-UHFFFAOYSA-N COc1cccc2c1cc1N=C(c3c1c2c1OCOc1c3)O InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19) 293.07 96710 50306869 CHEMBL479127 BXGC0039725 n.a C25H28O5 QEXZVESBFWVISP-GBXRJUDBSA-N C/C(=C\Cc1cc(ccc1O)[C@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-8-17-11-18(9-10-20(17)27)23-14-22(29)25-21(28)12-19(26)13-24(25)30-23/h5,7,9-13,23,26-28H,4,6,8,14H2,1-3H3/b16-7+/t23-/m1/s1 408.19 BXGC0039726 Peroxisomicine A1 C30H26O8 FBPZAGOTWAVQJH-KYJUHHDHSA-N O=C1C[C@@](C)(O)Cc2c1c(O)c1c(c2)ccc(c1O)c1c2C[C@](C)(O)CC(=O)c2c(c2c1cccc2O)O InChI=1S/C30H26O8/c1-29(37)9-14-8-13-6-7-16(26(34)22(13)27(35)21(14)19(32)11-29)23-15-4-3-5-18(31)24(15)28(36)25-17(23)10-30(2,38)12-20(25)33/h3-8,31,34-38H,9-12H2,1-2H3/t29-,30-/m0/s1 (3S)-3,8,9-trihydroxy-3-methyl-7-[(2S)-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one 514.16 11386735 CHEMBL3355662 BXGC0039727 n.a C17H19NO4 YGPRSGKVLATIHT-KLWIRTJPSA-N CO[C@@H]1C=C[C@@]23[C@@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16+,17-/m1/s1 301.13 40469675 BXGC0039728 16-Oxoseratenediol C30H48O3 VNOKAWVKCFUZGK-HOJYRBEBSA-N O=C1C=C2C[C@]3(C)CCC4[C@](C3CC[C@@H]2C2([C@@H]1C(C)(C)C(CC2)O)C)(C)CC[C@@H](C4(C)C)O InChI=1S/C30H48O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-25,32-33H,8-15,17H2,1-7H3/t19-,21?,22?,23-,24?,25-,28-,29?,30-/m0/s1 456.36 5320337 BXGC0039729 Hattushoside C28H36O15 YASOFWKKJVCKLV-SBYRWZHCSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1cc(OC)c(c(c1)OC)O InChI=1S/C28H36O15/c1-37-17-9-15(10-18(38-2)20(17)31)25(35)40-12-28(36)13-41-27(24(28)34)43-23-22(33)21(32)19(11-29)42-26(23)39-8-7-14-3-5-16(30)6-4-14/h3-6,9-10,19,21-24,26-27,29-34,36H,7-8,11-13H2,1-2H3/t19-,21-,22+,23-,24+,26-,27+,28-/m1/s1 [(3S,4R,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 612.21 11801891 BXGC0039730 (3E,7E)-2alpha,10beta,13alpha-Triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one C26H36O9 LCNWHWQWDCQBSE-DNDXFYBPSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](C(=O)/C(=C/C[C@@H]1O)/C)OC(=O)C)C InChI=1S/C26H36O9/c1-13-8-9-20(31)18(12-27)10-22(34-16(4)29)19-11-21(33-15(3)28)14(2)23(26(19,6)7)25(24(13)32)35-17(5)30/h8,10,19-22,25,27,31H,9,11-12H2,1-7H3/b13-8+,18-10+/t19-,20-,21-,22-,25+/m0/s1 [(1R,2S,3E,5S,7E,10R,13S)-2,10-diacetyloxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate 492.24 6326196 BXGC0039731 Ceriopsin C C20H34O3 RMRLASQFTPYVGV-YGPNDZQQSA-N OC[C@H]([C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)[C@H](O)CCC3(C)C)C1)O InChI=1S/C20H34O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h5,14-17,21-23H,6-12H2,1-4H3/t14-,15-,16+,17+,19-,20+/m0/s1 (1S)-1-[(2S,4aS,4bS,5R,8aS)-5-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol 322.25 101202346 BXGC0039732 n.a C15H18O9 RUZGXSQUGLGGHA-VWKSAYTASA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)OC3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O9/c1-21-7-2-6-5-22-14(20)10(6)8(3-7)23-15-13(19)12(18)11(17)9(4-16)24-15/h2-3,9,11-13,15-19H,4-5H2,1H3/t9-,11-,12+,13-,15-/m1/s1 5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-2-benzofuran-1-one 342.1 73351158 CHEMBL2442457 BXGC0039733 n.a C48H72N10O12 VDTOBYMILGRBLM-ZUCGMWCSSA-N CO[C@H]([C@H](/C=C(/C=C/[C@@H]1N=C(O)[C@H](CCCNC(=N)N)N=C(O)C[C@@H](N=C(O)[C@H](CC(C)C)N=C([C@H](N=C(/C(=C\C)/N=C(CC[C@@H](N=C([C@H]1C)O)C(=O)O)O)O)C)O)C(=O)O)\C)C)Cc1ccccc1 InChI=1S/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,2 (2E,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11, 980.53 21637043 BXGC0039734 Dictamnoside J C21H38O9 VGXNFZRPOVNSBV-DVLQHHIYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3(C2[C@@](C)(O)CC[C@@H]3O)C)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,15-,16-,17?,18+,20-,21+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2R,4aS,5S,8S)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 434.25 10342873 BXGC0039735 tert-butylbenzene C10H14 YTZKOQUCBOVLHL-UHFFFAOYSA-N CC(c1ccccc1)(C)C InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3 tert-butylbenzene 134.11 7366 CHEMBL1797277 BXGC0039736 Ceramicine H C31H38O6 WFXNVXGYMFFBCW-CUYLWLSHSA-N C/C=C(/C(=O)O[C@H]1C[C@H]2[C@@](C3=CC[C@H]([C@]13C)c1ccoc1)(C)[C@H](O)[C@H]1[C@@H]3[C@]2(C)C(=O)C=C[C@@]3(C)CO1)\C InChI=1S/C31H38O6/c1-7-17(2)27(34)37-23-14-21-30(5,20-9-8-19(29(20,23)4)18-11-13-35-15-18)26(33)24-25-28(3,16-36-24)12-10-22(32)31(21,25)6/h7,9-13,15,19,21,23-26,33H,8,14,16H2,1-6H3/b17-7+/t19-,21-,23-,24+,25-,26+,28-,29-,30-,31-/m0/s1 506.27 51041217 CHEMBL2335026 BXGC0039737 n.a C17H18O3 NNPDNNXUSPXBRO-MRXNPFEDSA-N O[C@@H](CC(=O)c1ccc(cc1)O)CCc1ccccc1 InChI=1S/C17H18O3/c18-15-10-7-14(8-11-15)17(20)12-16(19)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,16,18-19H,6,9,12H2/t16-/m1/s1 270.13 124350933 BXGC0039738 Convallasaponin C C44H72O16 YEDRXBKTLZOWAD-MEZZSLHFSA-N CC1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CCC3[C@](C1CC2)(C)[C@H](O)C[C@@H](C3)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)C InChI=1S/C44H72O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(14-29(46)43(22,6)25(24)10-11-42(26,30)5)57-41-38(33(49)27(45)17-53-41)59-40-36(52)37(32(48)21(4)56-40)58-39-35(51)34(50)31(47)20(3)55-39/h18-41,45-52H,7-17H2,1-6H3/t18?,19?,2 856.48 6324956 BXGC0039739 n.a C15H27NO DNFXVYXFGYXVTF-HVMMISARSA-N CCCCC/C=C/C=C/C(=NC[C@@H](CC)C)O InChI=1S/C15H27NO/c1-4-6-7-8-9-10-11-12-15(17)16-13-14(3)5-2/h9-12,14H,4-8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+/t14-/m1/s1 (2E,4E)-N-[(2R)-2-methylbutyl]deca-2,4-dienamide 237.21 38347217 BXGC0039740 n.a C39H68O11 CFSBHVAVGWXPTQ-MXVSDOGASA-N CO[C@H]([C@H]([C@H](C[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@H](CC[C@H]1C[C@H](OC)C[C@@H](O1)C)C)O)C)O)C)O)O)C)C[C@@H]1CC=C[C@@H](O1)C[C@H](C/C=C(/C=C/C(=O)O)\C)O InChI=1S/C39H68O11/c1-23(13-17-37(43)44)12-15-29(40)19-30-10-9-11-31(50-30)21-36(48-8)26(4)34(41)22-35(42)27(5)39(46)28(6)38(45)24(2)14-16-32-20-33(47-7)18-25(3)49-32/h9-10,12-13,17,24-36,38-42,45-46H,11,14-16,18-22H2,1-8H3,(H,43,44)/b17-13+,23-12+/t24-,2 712.48 BXGC0039741 Chrysanthenol C10H16O IRZWAJHUWGZMMT-UHFFFAOYSA-N CC1=CCC2C(C1C2(C)C)O InChI=1S/C10H16O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-9,11H,5H2,1-3H3 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-7-ol 152.12 527032 BXGC0039742 Angustioside C26H30O14 JORLGXRZMPUTNC-JXBSASMWSA-N OC[C@H]1O[C@@H](OC2OC=C3[C@@]([C@H]2C2CO2)(O)CCOC3=O)[C@@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O InChI=1S/C26H30O14/c1-34-15-8-12(2-4-14(15)28)3-5-18(29)39-22-16(9-27)38-25(21(31)20(22)30)40-24-19(17-11-36-17)26(33)6-7-35-23(32)13(26)10-37-24/h2-5,8,10,16-17,19-22,24-25,27-28,30-31,33H,6-7,9,11H2,1H3/b5-3+/t16-,17?,19+,20+,21-,22+,24?,25+,26+/m1/s1 [(2R,3R,4S,5R,6S)-6-[[(4R,4aR)-4a-hydroxy-4-(oxiran-2-yl)-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 566.16 11968683 BXGC0039743 sinapoyltyramine C19H21NO5 IEDBNTAKVGBZEP-VMPITWQZSA-N COc1cc(/C=C/C(=NCCc2ccc(cc2)O)O)cc(c1O)OC InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/b8-5+ 343.14 25245053 50185484 CHEMBL226587 BXGC0039744 n.a C21H34 WQNXRHFVOVHSCC-CFIBSBMNSA-N C/C(=C\CC[C@H](C1=CC=C(CC1)C)C)/CCC(=C)C(C)C InChI=1S/C21H34/c1-16(2)19(5)13-10-17(3)8-7-9-20(6)21-14-11-18(4)12-15-21/h8,11,14,16,20H,5,7,9-10,12-13,15H2,1-4,6H3/b17-8+/t20-/m1/s1 286.27 BXGC0039745 Isopregomisin C22H30O6 IBXZKLJADNJZFN-UHFFFAOYSA-N COc1cc(CC(C(Cc2cc(OC)c(c(c2)OC)O)C)C)cc(c1O)OC InChI=1S/C22H30O6/c1-13(7-15-9-17(25-3)21(23)18(10-15)26-4)14(2)8-16-11-19(27-5)22(24)20(12-16)28-6/h9-14,23-24H,7-8H2,1-6H3 4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenol 390.2 5320703 BXGC0039746 n.a C20H28O6 OALKRCUXSIESFZ-DDTZWSDGSA-N C/C=C(\C(=O)O[C@@H]1C/C(=C/C[C@@H]([C@@]2([C@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)O2)C)O)/C)/C InChI=1S/C20H28O6/c1-6-11(3)18(22)24-13-9-10(2)7-8-14(21)20(5)17(26-20)16-15(13)12(4)19(23)25-16/h6-7,12-17,21H,8-9H2,1-5H3/b10-7+,11-6-/t12-,13+,14-,15+,16-,17-,20+/m0/s1 364.19 BXGC0039747 n.a C20H32O4 DFIVSJYPWJTPLZ-ZWDFGCBGSA-N C=C[C@@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)O)O)(O)C InChI=1S/C20H32O4/c1-6-18(3,24)11-9-14-13(2)7-8-15-19(14,4)12-10-16(21)20(15,5)17(22)23/h6,14-16,21,24H,1-2,7-12H2,3-5H3,(H,22,23)/t14-,15+,16+,18-,19+,20+/m0/s1 336.23 BXGC0039748 methiin C4H9NO3S ZZLHPCSGGOGHFW-ZMQIUWNVSA-N CS(=O)C[C@H](C(=O)O)N InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m1/s1 (2S)-2-amino-3-methylsulfinylpropanoic acid 151.03 99483 BXGC0039749 Neorautenol C20H18O4 OGFFMQWYZCTXCM-KXBFYZLASA-N Oc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1cc1C=CC(Oc1c2)(C)C InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-17(9-16(11)24-20)22-10-15-13-4-3-12(21)8-18(13)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 322.12 11500744 50317432 CHEMBL1098728 BXGC0039750 Resveratrol 4'-Methyl Ether C15H14O3 IHVRWFJGOIWMGC-NSCUHMNNSA-N COc1ccc(cc1)/C=C/c1cc(O)cc(c1)O InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+ 5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol 242.09 6255462 50085541 CHEMBL291501 BXGC0039751 Dihydrokaranone C15H22O DZOKWSREAZGFFC-ABAIWWIYSA-N CC(=C1C[C@@]2(C)[C@H](C)CCCC2=CC1=O)C InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1 (4aS,5R)-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one 218.17 10353347 BXGC0039752 Makisterone C C29H48O7 CIQDSODCPIIBBH-RUVATRSJSA-N CC[C@@H](C(O)(C)C)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O InChI=1S/C29H48O7/c1-7-16(25(2,3)34)12-24(33)28(6,35)23-9-11-29(36)18-13-20(30)19-14-21(31)22(32)15-26(19,4)17(18)8-10-27(23,29)5/h13,16-17,19,21-24,31-36H,7-12,14-15H2,1-6H3/t16-,17+,19+,21-,22+,23+,24-,26-,27-,28-,29-/m1/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5R)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 508.34 24984905 CHEMBL2087159 BXGC0039753 1-O-Deacetyl-1-O-Tigloylohchinolide B C38H48O10 XIBRUGXOAJNWGD-RZCUOKHCSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC(=O)O[C@@H]4C(=C(C)[C@@H](C4)c4ccoc4)[C@@]1([C@@H]([C@@H]3OC2)OC(=O)/C(=C/C)/C)C)C)\C InChI=1S/C38H48O10/c1-10-19(3)34(41)47-28-16-27(45-22(6)39)36(7)18-44-31-32(36)37(28,8)26-15-29(40)46-25-14-24(23-12-13-43-17-23)21(5)30(25)38(26,9)33(31)48-35(42)20(4)11-2/h10-13,17,24-28,31-33H,14-16,18H2,1-9H3/b19-10+,20-11+/t24-,25+,26-,27-,28+,31-,32 664.32 11181409 CHEMBL507680 BXGC0039754 pereniporin B C15H22O4 HLEGAPKZEJEXHT-FDRIWYBQSA-N O[C@@H]1C=C2C(=O)OC[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O InChI=1S/C15H22O4/c1-13(2)5-4-6-14(3)11(13)10(16)7-9-12(17)19-8-15(9,14)18/h7,10-11,16,18H,4-6,8H2,1-3H3/t10-,11+,14+,15-/m1/s1 (5R,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one 266.15 161192 CHEMBL256709 BXGC0039755 Ginsenoyne I C17H26O2 AOXSLJSDFVRCQA-RCWAPVLCSA-N CCCCCCC[C@@H]1O[C@@H]1CC#C/C=C/C(C=C)O InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3/b12-9+/t15?,16-,17+/m0/s1 (4E)-8-[(2R,3S)-3-heptyloxiran-2-yl]octa-1,4-dien-6-yn-3-ol 262.19 101625116 BXGC0039756 Ebenfuran Vi C22H24O7 DVCUSBGWKAJHOB-UHFFFAOYSA-N O=Cc1c(oc2c1c(O)c(c(c2)OC)CCC(O)(C)C)c1ccc(cc1OC)O InChI=1S/C22H24O7/c1-22(2,26)8-7-13-17(28-4)10-18-19(20(13)25)15(11-23)21(29-18)14-6-5-12(24)9-16(14)27-3/h5-6,9-11,24-26H,7-8H2,1-4H3 4-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-(3-hydroxy-3-methylbutyl)-6-methoxy-1-benzofuran-3-carbaldehyde 400.15 25157567 CHEMBL578016 BXGC0039757 2-(Dimethylamino)ethanesulfonic acid C4H11NO3S CFAFEJHONLMPQY-UHFFFAOYSA-N CN(CCS(=O)(=O)O)C InChI=1S/C4H11NO3S/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H,6,7,8) 2-(dimethylazaniumyl)ethanesulfonate 153.05 237042 ASZ BXGC0039758 n.a C20H25NO3 YEBNERIYGNNRDX-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(OC)c(cc1CCN(CC2)C)OC InChI=1S/C20H25NO3/c1-21-9-7-14-5-6-16(22-2)12-17(14)18-13-20(24-4)19(23-3)11-15(18)8-10-21/h5-6,11-13H,7-10H2,1-4H3 327.18 BXGC0039759 n.a C14H10N2O2 BFQMUVXDFIJSPW-UHFFFAOYSA-N Oc1cnc2c3c1c1ccccc1n3C(=O)CC2 InChI=1S/C14H10N2O2/c17-11-7-15-9-5-6-12(18)16-10-4-2-1-3-8(10)13(11)14(9)16/h1-4,7,17H,5-6H2 238.07 BXGC0039760 n.a C30H48O6 FKFRIKBCBCICFD-JBFUTHFASA-N O[C@H]1C[C@@H](O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@](C)(O)[C@@](CC1)(C)O)C(=O)O)(C)C InChI=1S/C30H48O6/c1-24(2)18-10-11-26(4)19(28(18,6)21(32)16-20(24)31)9-8-17-22-29(7,36)27(5,35)13-15-30(22,23(33)34)14-12-25(17,26)3/h8,18-22,31-32,35-36H,9-16H2,1-7H3,(H,33,34)/t18-,19-,20+,21-,22+,25+,26+,27-,28-,29-,30+/m0/s1 504.35 BXGC0039761 (S)-5,7,7'-Trihydroxy-8-(3-Hydroxy-3-Methylbutyl)-2',2'-Dimethyl-2,6'-Bichroman-4-One C25H28O7 YRFONVUVHGLFMJ-NRFANRHFSA-N Oc1cc2OC(C)(C)C=Cc2cc1[C@@H]1CC(=O)c2c(O1)c(CCC(O)(C)C)c(cc2O)O InChI=1S/C25H28O7/c1-24(2,30)7-6-14-16(26)10-18(28)22-19(29)12-21(31-23(14)22)15-9-13-5-8-25(3,4)32-20(13)11-17(15)27/h5,8-11,21,26-28,30H,6-7,12H2,1-4H3/t21-/m0/s1 (2S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-8-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one 440.18 44419447 50193720 CHEMBL218550 BXGC0039762 n.a C21H34O9 MWWKPIIWLZOHJI-FVCADIAVSA-N OC[C@@H]1O[C@@H](OC[C@@H]2CC[C@H]([C@]3([C@@H]2[C@H]2OC(=O)[C@H]([C@@H]2CC3)C)C)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(23)4-3-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h9-18,20,22-26H,3-8H2,1-2H3/t9-,10-,11-,12-,13+,14-,15+,16+,17+,18-,20+,21-/m0/s1 430.22 BXGC0039763 n.a C19H22O5 ZSSOEDOJNKLXOG-HNAYVOBHSA-N OCCCc1ccc2c(c1)[C@H](CO)[C@H](O2)c1ccc(c(c1)OC)O InChI=1S/C19H22O5/c1-23-18-10-13(5-6-16(18)22)19-15(11-21)14-9-12(3-2-8-20)4-7-17(14)24-19/h4-7,9-10,15,19-22H,2-3,8,11H2,1H3/t15-,19+/m0/s1 330.15 BXGC0039764 cis-3-Pentenenitrile C5H7N UVKXJAUUKPDDNW-IHWYPQMZSA-N C/C=C\CC#N InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2- (Z)-pent-3-enenitrile 81.06 12468300 BXGC0039765 n.a C17H28O XIPKJBRKFFRDDS-KRWDZBQOSA-N CCCCCCCC[C@@H](CCC#CC#CCO)C InChI=1S/C17H28O/c1-3-4-5-6-8-11-14-17(2)15-12-9-7-10-13-16-18/h17-18H,3-6,8,11-12,14-16H2,1-2H3/t17-/m0/s1 248.21 BXGC0039766 Guanosine 3',5'-cyclic monophosphate C10H12N5O7P ZOOGRGPOEVQQDX-DTUHVUQASA-N OC1[C@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1[nH]c(=N)nc2O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5?,6+,9-/m1/s1 9-[(4aR,6R,7aR)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purin-6-one 345.05 136454906 BXGC0039767 [acetoxy-hydroxy-tetramethyl-[(E)-3-phenylprop-2-enoyl]oxy-[?]yl] benzoate C33H38O8 FXJPPIJUTVUQRL-NIQLMDKRSA-N O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C)/C=C/c1ccccc1 InChI=1S/C33H38O8/c1-20-16-18-24(38-21(2)34)32(5)29(40-30(37)23-14-10-7-11-15-23)27(26-28(36)33(20,32)41-31(26,3)4)39-25(35)19-17-22-12-8-6-9-13-22/h6-15,17,19-20,24,26-29,36H,16,18H2,1-5H3/b19-17+/t20-,24+,26-,27+,28-,29+,32+,33-/m1/s1 562.26 25017176 CHEMBL446222 BXGC0039768 6alpha-acetoxyvouacapane C22H32O3 RTHBKQKTWBMPLC-WGEIESBPSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C InChI=1S/C22H32O3/c1-13-15-7-10-24-18(15)12-17-16(13)11-19(25-14(2)23)20-21(3,4)8-6-9-22(17,20)5/h7,10,13,16-17,19-20H,6,8-9,11-12H2,1-5H3/t13-,16-,17-,19-,20-,22+/m0/s1 [(4aS,5S,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate 344.24 44561379 CHEMBL459030 BXGC0039769 Methyl 2-ethylhexyl phthalate C17H24O4 MQYNKBGLFNKJPL-UHFFFAOYSA-N CCCCC(COC(=O)c1ccccc1C(=O)OC)CC InChI=1S/C17H24O4/c1-4-6-9-13(5-2)12-21-17(19)15-11-8-7-10-14(15)16(18)20-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3 2-O-(2-ethylhexyl) 1-O-methyl benzene-1,2-dicarboxylate 292.17 596027 BXGC0039770 anicequol C30H48O6 LWMKDRSIMLTGDK-TZEVRYHJSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)[C@@H]([C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@@H]([C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)OC(=O)C)C)O)C InChI=1S/C30H48O6/c1-15(2)16(3)8-9-17(4)25-23(36-18(5)31)13-20-24-26(22(33)14-30(20,25)7)29(6)11-10-19(32)12-21(29)27(34)28(24)35/h8-9,15-17,19-26,28,32-33,35H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21+,22-,23-,24-,25-,26-,28+,29-,30-/m0/s1 [(3S,5S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 504.35 10413810 CHEMBL1770668 BXGC0039771 n.a C10H16O2 BOELKTAUJTUZPI-VIFPVBQESA-N CC(=O)C[C@@H]1CCCCC(=O)C1 InChI=1S/C10H16O2/c1-8(11)6-9-4-2-3-5-10(12)7-9/h9H,2-7H2,1H3/t9-/m0/s1 168.12 BXGC0039772 cycloposine C33H51NO7 OSOOWXRUSUHLOX-PBFVMIKGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC3=C(C)[C@]5(CC[C@@H]43)O[C@H]3[C@H]([C@H]5C)NC[C@H](C3)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H51NO7/c1-16-11-25-27(34-14-16)18(3)33(41-25)10-8-21-22-6-5-19-12-20(7-9-32(19,4)24(22)13-23(21)17(33)2)39-31-30(38)29(37)28(36)26(15-35)40-31/h5,16,18,20-22,24-31,34-38H,6-15H2,1-4H3/t16-,18+,20-,21-,22-,24-,25+,26+,27-,28+,29-,30+,31+,32-,33 (2R,3R,4S,5S,6R)-2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 573.37 25078000 CHEMBL1241233 BXGC0039773 Methylanthranilate C17H16BrNO4 XMHSSYYKBDBYIO-KPKJPENVSA-N COc1c(Br)cc(cc1OC)/C(=C\c1ccccc1N)/C(=O)O InChI=1S/C17H16BrNO4/c1-22-15-9-11(8-13(18)16(15)23-2)12(17(20)21)7-10-5-3-4-6-14(10)19/h3-9H,19H2,1-2H3,(H,20,21)/b12-7+ (E)-3-(2-aminophenyl)-2-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid 377.03 49791725 BXGC0039774 Rhodeasapagenin C27H44O4 NCLLSOCDVMFDSK-NMLFMCQHSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 432.32 12304363 BXGC0039775 2alpha-Acetoxy-3beta,4beta,12alpha,14beta-tetrahydroxy-20,21,22,23-tetradehydro-5alpha-bufanolide C26H36O8 VNXPVCMCRHWMSM-CNYGSGIOSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H]([C@H]([C@H]1O)O)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C InChI=1S/C26H36O8/c1-13(27)34-19-11-24(2)17(22(30)23(19)31)6-5-16-18(24)10-20(28)25(3)15(8-9-26(16,25)32)14-4-7-21(29)33-12-14/h4,7,12,15-20,22-23,28,30-32H,5-6,8-11H2,1-3H3/t15-,16-,17+,18+,19-,20+,22-,23+,24+,25+,26+/m1/s1 [(2R,3R,4R,5R,8R,9S,10R,12S,13S,14S,17R)-3,4,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate 476.24 21579662 BXGC0039776 alpha-Polypodatetraene C30H50 IPRRCLUFQNXFGA-XXPUDMTESA-N C/C(=C\CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C30H50/c1-23(2)13-9-14-24(3)15-10-16-25(4)17-11-18-27-26(5)19-20-28-29(6,7)21-12-22-30(27,28)8/h13,15,17,27-28H,5,9-12,14,16,18-22H2,1-4,6-8H3/b24-15+,25-17+/t27-,28-,30+/m0/s1 (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene 410.39 11304437 BXGC0039777 n.a C21H30O10 VZMMGHGZQILYKR-BNSCXGBZSA-N O=C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)[C@H](C)C(=O)O2)/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O10/c1-10-16-13(24)5-11(7-22)3-2-4-12(6-14(16)30-20(10)28)9-29-21-19(27)18(26)17(25)15(8-23)31-21/h3,6-7,10,13-19,21,23-27H,2,4-5,8-9H2,1H3/b11-3-,12-6-/t10-,13-,14+,15+,16+,17+,18-,19+,21+/m0/s1 442.18 BXGC0039778 n.a C63H106O36 CEYXTYKXXLDNGD-PTWLFCSJSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@]3(O)CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@ InChI=1S/C63H106O36/c1-21(20-87-54-45(80)41(76)36(71)29(14-64)89-54)5-10-63(86)22(2)35-27(99-63)11-25-23-6-9-62(85)13-28(26(70)12-61(62,4)24(23)7-8-60(25,35)3)88-55-48(83)44(79)50(34(19-69)94-55)95-59-53(52(40(75)33(18-68)93-59)97-57-47(82)43(78)38(73)31( 1438.65 59052312 BXGC0039779 (S)-2-METHOXYCYCLOHEXANONE C7H12O2 JYJURPHZXCLFDX-ZETCQYMHSA-N CO[C@H]1CCCCC1=O InChI=1S/C7H12O2/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3/t7-/m0/s1 (2S)-2-methoxycyclohexan-1-one 128.08 642158 BXGC0039780 n.a C37H52N4O10 BHBXSEJUUXUOLE-OYOWPSGPSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C37H52N4O10/c1-20(42)49-31-30(21-9-12-28(44)48-19-21)36(3)16-14-24-25(37(36)32(31)51-37)11-10-22-18-23(13-15-35(22,24)2)50-29(45)8-4-7-27(43)41-26(33(46)47)6-5-17-40-34(38)39/h9,12,19,22-26,30-32H,4-8,10-11,13-18H2,1-3H3,(H,41,43)(H,46,47)(H4,38, 712.37 BXGC0039781 n.a C18H18O7 TZADBBMPNXMTBQ-CYBMUJFWSA-N CC(=O)O[C@@H](C(O)(C)C)COc1c2occc2cc2c1oc(=O)cc2 InChI=1S/C18H18O7/c1-10(19)24-13(18(2,3)21)9-23-17-15-12(6-7-22-15)8-11-4-5-14(20)25-16(11)17/h4-8,13,21H,9H2,1-3H3/t13-/m1/s1 346.11 BXGC0039782 3-[(R)-1-Hydroxy-3-methylbutyl]-4-methoxy-9-methyl-11-hydroxy-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one C21H24O6 UOWGLBYIKHMCIS-OAHLLOKOSA-N COc1c(ccc2c1C(=O)OCc1c(O2)c(O)cc(c1)C)[C@@H](CC(C)C)O InChI=1S/C21H24O6/c1-11(2)7-15(22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-8-12(3)9-16(23)19(13)27-17/h5-6,8-9,11,15,22-23H,7,10H2,1-4H3/t15-/m1/s1 6-hydroxy-2-[(1R)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one 372.16 25273618 BXGC0039783 n.a C15H23Br2Cl ZLKDKQRNGQWCDI-GBOPCIDUSA-N C=C1CC[C@H](C([C@@]21CC[C@@]([C@@H](C2)Cl)(C)Br)(C)C)Br InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,17)12(18)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12-,14-,15+/m1/s1 395.99 BXGC0039784 rosenonolactone C20H28O3 HWECMADGHQKSLK-BWXAORSUSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)C(=O)C[C@@H]1[C@@]32CCC[C@@]1(C(=O)O3)C)C InChI=1S/C20H28O3/c1-5-17(2)9-10-19(4)13(12-17)14(21)11-15-18(3)7-6-8-20(15,19)23-16(18)22/h5,13,15H,1,6-12H2,2-4H3/t13-,15-,17+,18-,19+,20+/m0/s1 316.2 11723309 BXGC0039785 2-[4-(beta-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6-(beta-D-glucopyranosyl)-7-(3,5-dimethoxy-4-hydroxycinnamoyloxy)-4H-1-benzopyran-4-one C38H40O19 RTIFVVIVXLSNNT-VFHIEQPNSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)55-21-12-20-27(32(46)28(21)37-35(49)33(47)30(44)24(13-39)56-37)18(41)11-19(54-20)16-4-6-17(7-5-16)53-38-36(50)34(48)31(45)25(14-40)57-38/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+/t24- [5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 800.22 11764267 BXGC0039786 n.a C88H139NO43 NIOYYWCFXFCIIN-BSMRAXQZSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)/C(=C/C InChI=1S/C88H139NO43/c1-13-83(9,113)20-14-15-36(2)71(111)115-32-46-66(129-77-68(121-38(4)94)59(105)56(102)45(28-91)123-77)62(108)69(131-74-63(109)64(43(97)31-117-74)127-79-70(110)87(114,34-92)35-120-79)78(125-46)132-80(112)88-24-23-81(5,6)25-40(88)39-16-1 1897.87 BXGC0039787 2',4'-Dihydroxychalcone C15H12O3 JUMSUVHHUVPSOY-RMKNXTFCSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1 InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ (E)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one 240.08 5376979 50042987 CHEMBL105310 BXGC0039788 Dicerandrol C C38H38O16 LYWOIRXBEDUAPM-ACMZUNAXSA-N CC(=O)OC[C@@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1OC(=O)C)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)COC(=O)C)OC(=O)C)C InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/ 750.22 CHEMBL507894 BXGC0039789 Laevigatin F C68H48O44 VZPZGYCWGFJTKT-ZKPAMKMMSA-N O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O)O)O InChI=1S/C68H48O44/c69-20-1-12(2-28(37(20)77)104-54-19(9-27(76)44(84)51(54)91)66(101)112-67-53(93)52(92)55-29(105-67)10-102-60(95)13-3-21(70)38(78)45(85)31(13)33-15(62(97)107-55)5-23(72)40(80)47(33)87)59(94)111-68-58-57(109-64(99)17-7-25(74)42(82)49(89)35 1568.15 16182828 BXGC0039790 n.a C42H66O14 AQLCKWUMMOZIEY-KZNIDIGNSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C(=O)O)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O14/c1-19-10-15-41(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)16-17-42(36(50)51)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,2 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro 794.45 14466231 CHEMBL490450 BXGC0039791 fructose C6H12O6 RFSUNEUAIZKAJO-ARQDHWQXSA-N OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(O)CO InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 (2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol 180.06 439709 FRU CHEMBL604608 BXGC0039792 Protogracillin C51H84O23 GMCGZPQYTRHQRU-FRYPSRLZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H] InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)7 1064.54 118701247 BXGC0039793 n.a C15H24O2 WVEXHRCDUHFKQJ-UXXRCYHCSA-N CC1=C[C@H]2[C@H]([C@@H](C1)O)C(=C)[C@H](C[C@@H]2C(C)C)O InChI=1S/C15H24O2/c1-8(2)11-7-13(16)10(4)15-12(11)5-9(3)6-14(15)17/h5,8,11-17H,4,6-7H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1 236.18 BXGC0039794 Pilosanol C C28H30O10 UYBMYSLWGHMDRE-WXVAWEFUSA-N CCCC(=O)c1c(O)c(Cc2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)c(c(c1OC)C)O InChI=1S/C28H30O10/c1-4-5-18(30)23-25(36)16(24(35)12(2)26(23)37-3)9-14-19(31)11-20(32)15-10-22(34)27(38-28(14)15)13-6-7-17(29)21(33)8-13/h6-8,11,22,27,29,31-36H,4-5,9-10H2,1-3H3/t22-,27+/m0/s1 1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one 526.18 44257098 CHEMBL3908614 BXGC0039795 Dihydroerysodine C18H23NO3 MELHWYMSUKVKFK-KSSFIOAISA-N CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCc1c3cc(OC)c(c1)O InChI=1S/C18H23NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3,9-10,14,20H,4-8,11H2,1-2H3/t14-,18-/m0/s1 (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-11-ol 301.17 22295116 BXGC0039796 (R)-1-(4-Methoxyphenyl)allylacetate C12H14O3 UDGQZNQOSUOHQP-VIFPVBQESA-M COc1ccc(cc1)[C@H](CC(=O)[O-])C=C InChI=1S/C12H14O3/c1-3-9(8-12(13)14)10-4-6-11(15-2)7-5-10/h3-7,9H,1,8H2,2H3,(H,13,14)/p-1/t9-/m0/s1 (3R)-3-(4-methoxyphenyl)pent-4-enoate 205.09 101047096 BXGC0039797 n.a C15H16BrClO2 AYFFHUILZXJDLN-IMGNLZAJSA-N C#C/C=C\[C@@H]([C@@H]1[C@@H]2C[C@H]3[C@H]([C@@H]1/C(=C(\CC)/Br)/O3)O2)Cl InChI=1S/C15H16BrClO2/c1-3-5-6-9(17)12-10-7-11-15(18-10)13(12)14(19-11)8(16)4-2/h1,5-6,9-13,15H,4,7H2,2H3/b6-5-,14-8-/t9-,10-,11-,12+,13-,15+/m0/s1 342 BXGC0039798 n.a C20H30O8 JOBAOHFOADHRSC-UATQIPCHSA-N CC[C@H](C(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)(O)[C@@](C[C@@H]3O2)(C)O)C InChI=1S/C20H30O8/c1-6-9(2)15(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)14-13(11)10(3)16(22)27-14/h9-14,23-25H,6-8H2,1-5H3/t9-,10+,11+,12+,13-,14+,17+,18-,19-,20-/m1/s1 398.19 BXGC0039799 7-Isorhyncophylline C22H28N2O4 CHASADHUGZYMJT-BVSSRPQHSA-N CCC1CN2CCC3(C2C[C@@H]1/C=C(/C(=O)OC)\OC)C(=Nc1c3cccc1)O InChI=1S/C22H28N2O4/c1-4-14-13-24-10-9-22(16-7-5-6-8-17(16)23-21(22)26)19(24)12-15(14)11-18(27-2)20(25)28-3/h5-8,11,14-15,19H,4,9-10,12-13H2,1-3H3,(H,23,26)/b18-11-/t14?,15-,19?,22?/m0/s1 methyl (Z)-3-[(7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-2-methoxyprop-2-enoate 384.2 6398548 BXGC0039800 Pseudoginsenoside Rt1 Methyl Ester C48H76O18 UTOALNGAUDOJKI-GANPFLBASA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H, methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5- 940.5 52946982 CHEMBL1288833 BXGC0039801 Xindongnin J C20H28O5 DDRVUIANJNYFMM-INWTTWQBSA-N O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CC[C@@H](C([C@H]1C(=O)[C@H]3O)(C)C)O)C(=O)C2=C InChI=1S/C20H28O5/c1-9-10-7-11(21)14-19(4)6-5-12(22)18(2,3)15(19)13(23)17(25)20(14,8-10)16(9)24/h10-12,14-15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11+,12+,14+,15-,17-,19+,20+/m1/s1 348.19 11439459 BXGC0039802 gomisin D C28H34O10 VLLFEMVDMFTBHG-KMIFWYFFSA-N COc1c(OC)cc2c(c1OC)c1c3cc4c(c1OC[C@H]([C@@](C(=O)O[C@@H]2[C@@](C)(O)[C@H](C3)C)(C)O)C)OCO4 InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14+,25-,27-,28+/m0/s1 530.22 5317799 CHEMBL2386340 BXGC0039803 schisantherin C C28H34O9 BKGUPIVDQHHVMV-ATODGADHSA-N C/C=C(\C(=O)O[C@@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26+,28+/m0/s1 514.22 13844273 CHEMBL491342 BXGC0039804 cis-Muurola-4(14),5-diene C15H24 RNDFUOKDULDZPR-MELADBBJSA-N C=C1CC[C@H]2C(=C1)[C@@H](CC[C@@H]2C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m0/s1 (1S,4S,4aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene 204.19 11030951 BXGC0039805 Salvigresin C24H30O8 QNEVSNMXAPYPNG-OLAFXDAZSA-N CC(=O)O[C@@H]1C=C2C(=O)OC[C@]32[C@H](C1)[C@@](C)(C[C@H](c1ccoc1)O)[C@@H]([C@@H](C3)OC(=O)C)C InChI=1S/C24H30O8/c1-13-20(32-15(3)26)10-24-12-30-22(28)18(24)7-17(31-14(2)25)8-21(24)23(13,4)9-19(27)16-5-6-29-11-16/h5-7,11,13,17,19-21,27H,8-10,12H2,1-4H3/t13-,17-,19-,20-,21-,23+,24-/m1/s1 [(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate 446.19 637285 BXGC0039806 n.a C29H40O11 MLZPINQGGDBAKV-KDQWHGSCSA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)C(=O)[C@@H](O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H40O11/c1-27-9-8-18(40-26-24(35)22(33)17(30)12-39-26)21(32)16(27)5-4-15-20(27)23(34)25(36)28(2)14(7-10-29(15,28)37)13-3-6-19(31)38-11-13/h3,6,11,14-18,20-24,26,30,32-35,37H,4-5,7-10,12H2,1-2H3/t14-,15-,16+,17-,18-,20-,21+,22+,23+,24-,26+,27+,2 564.26 BXGC0039807 Nootkatin C15H20O2 MNMNTZYOZZLKSV-UHFFFAOYSA-N CC(=CCc1ccc(c(=O)cc1C(C)C)O)C InChI=1S/C15H20O2/c1-10(2)5-6-12-7-8-14(16)15(17)9-13(12)11(3)4/h5,7-9,11H,6H2,1-4H3,(H,16,17) 2-hydroxy-5-(3-methylbut-2-enyl)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one 232.15 238797 CHEMBL1700891 BXGC0039808 n.a C20H30O5 WHSUEVLJUHPROF-IMZDMEOWSA-N OC[C@]12[C@H](O)CCC([C@H]2C[C@H]([C@]23[C@H]1CC[C@H]([C@H]2O)C(=C)C3=O)O)(C)C InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15+,17+,19-,20-/m0/s1 350.21 BXGC0039809 Laurentiquinone C C24H20O9 UUSLDKSHVISGDD-UHFFFAOYSA-N COC(=O)c1c(COC(=O)C)cc2c(c1O)C(=O)c1c(C2=O)cc2c(c1O)C=CC(O2)(C)C InChI=1S/C24H20O9/c1-10(25)32-9-11-7-13-18(21(28)16(11)23(30)31-4)22(29)17-14(19(13)26)8-15-12(20(17)27)5-6-24(2,3)33-15/h5-8,27-28H,9H2,1-4H3 methyl 9-(acetyloxymethyl)-5,7-dihydroxy-2,2-dimethyl-6,11-dioxonaphtho[3,2-g]chromene-8-carboxylate 452.11 24814168 BXGC0039810 EPIROSMANOL C20H26O5 LCAZOMIGFDQMNC-PYQAKABTSA-N O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c([C@H]2O)cc(c(c1O)O)C(C)C InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16-,17+,20+/m1/s1 346.18 23243694 CHEMBL2376097 BXGC0039811 n.a C56H98N16O14 VXKUKGSGMZZTDI-XWDMMGJBSA-N NCC[C@@H](C(=N[C@H]1CCN=C(O)[C@@H](N=C(O)[C@H](CCN)N=C(O)[C@@H](N=C([C@H](N=C([C@H](N=C([C@@H](N=C1O)CCN)O)Cc1ccccc1)O)CC(C)C)O)CCN)[C@H](O)C)O)N=C([C@H]([C@H](O)C)N=C([C@@H](N=C(C[C@H](CC[C@H](CC)C)O)O)CCN)O)O InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)3 1218.74 BXGC0039812 Elaeocarpenine C16H19NO2 KNSLYJICIDVPEX-CYBMUJFWSA-N Cc1cccc(c1C(=O)C1=CCCN2[C@@H]1CCC2)O InChI=1S/C16H19NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,5-6,8,13,18H,3-4,7,9-10H2,1H3/t13-/m1/s1 [(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone 257.14 16747727 CHEMBL608815 BXGC0039813 n.a C19H22O6 BITWJRJAUFCALC-STQMWFEESA-N COc1cc2oc3C[C@H](O)[C@H](Cc3c(=O)c2c(c1CC=C(C)C)O)O InChI=1S/C19H22O6/c1-9(2)4-5-10-14(24-3)8-16-17(18(10)22)19(23)11-6-12(20)13(21)7-15(11)25-16/h4,8,12-13,20-22H,5-7H2,1-3H3/t12-,13-/m0/s1 346.14 BXGC0039814 n.a C27H42O13 XNIRCYGLGZSLPW-DEDXPKGASA-N C/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OC[C@H]1[C@@H](C[C@@H]([C@@H]1C)O)[C@@H](CO)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H42O13/c1-5-14-16(7-21(31)37-10-17-13(3)19(30)6-15(17)12(2)8-28)18(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)20(9-29)39-27/h5,11-13,15-17,19-20,22-24,26-30,32-34H,6-10H2,1-4H3/b14-5+/t12-,13-,15+,16+,17-,19+,20-,22-,23+,24-,26+,27+/m1/s1 574.26 BXGC0039815 7-[(E,6R)-6-Hydroxy-7-Methoxy-3,7-Dimethyloct-2-Enoxy]Chromen-2-One C20H26O5 HODOWBFKRLQCBH-GPZRYRNASA-N COC([C@@H](CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C)O)(C)C InChI=1S/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+/t18-/m1/s1 7-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]chromen-2-one 346.18 15008366 CHEMBL2346910 BXGC0039816 Sibiricose A6 C23H32O15 WTCVROXOIQEIRC-IBVGEFGBSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1 [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 548.17 6326021 CHEMBL3581236 BXGC0039817 Pterosin O C15H20O2 YGMHYALYIOLFQS-SNVBAGLBSA-N COCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C InChI=1S/C15H20O2/c1-9-7-12-8-10(2)15(16)14(12)11(3)13(9)5-6-17-4/h7,10H,5-6,8H2,1-4H3/t10-/m1/s1 (2R)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one 232.15 135255 BXGC0039818 asparanin A C39H64O13 MMTWXUQMLQGAPC-QKYUIUMPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26-, 740.43 44583984 CHEMBL505347 BXGC0039819 Crotonic Acid C4H6O2 LDHQCZJRKDOVOX-NSCUHMNNSA-N C/C=C/C(=O)O InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ (E)-but-2-enoic acid 86.04 637090 BEO 50427207 CHEMBL1213528 BXGC0039820 Tinophyllol C21H26O6 OEIVLTVYSSPDHE-JHFVOUROSA-N COC(=O)C1=C[C@H](O)C[C@@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)C[C@H](OC1=O)c1cocc1 InChI=1S/C21H26O6/c1-20-6-4-14-19(24)27-16(12-5-7-26-11-12)10-21(14,2)17(20)9-13(22)8-15(20)18(23)25-3/h5,7-8,11,13-14,16-17,22H,4,6,9-10H2,1-3H3/t13-,14+,16-,17+,20-,21+/m0/s1 methyl (2S,4aS,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate 374.17 101607221 BXGC0039821 Derrisisoflavone E C26H28O6 DNAYEEIMWQDAPB-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)c(c2c1c(=O)c(co2)c1ccc(cc1)O)CC(C(=C)C)O InChI=1S/C26H28O6/c1-14(2)6-11-18-23(29)19(12-21(28)15(3)4)26-22(25(18)31-5)24(30)20(13-32-26)16-7-9-17(27)10-8-16/h6-10,13,21,27-29H,3,11-12H2,1-2,4-5H3 7-hydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-6-(3-methylbut-2-enyl)chromen-4-one 436.19 10574933 BXGC0039822 2,5,6,6abeta,7,10abeta-Hexahydro-4aalpha-hydroxy-1,6beta,9-trimethylnaphtho[2,1-c][1,2]dioxin-8(4aH)-one C15H20O4 IGIQZZAVYBCVDN-ZFVXVEAMSA-N C[C@@H]1C[C@]2(O)OOCC(=C2[C@@H]2[C@H]1CC(=O)C(=C2)C)C InChI=1S/C15H20O4/c1-8-4-12-11(5-13(8)16)9(2)6-15(17)14(12)10(3)7-18-19-15/h4,9,11-12,17H,5-7H2,1-3H3/t9-,11+,12+,15+/m1/s1 (4aS,6R,6aS,10aR)-4a-hydroxy-1,6,9-trimethyl-2,5,6,6a,7,10a-hexahydrobenzo[f][1,2]benzodioxin-8-one 264.14 25016669 CHEMBL477570 BXGC0039823 Tenuifoliose P C59H74O34 QPMDXYWECMAJNN-JYBLUTRZSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@ InChI=1S/C59H74O34/c1-25(64)81-23-37-42(71)50(88-55-46(75)44(73)40(69)33(19-60)83-55)48(77)57(86-37)89-51-49(87-39(68)16-12-27-10-14-30(66)32(18-27)80-3)36(22-63)85-58(52(51)90-56-47(76)45(74)41(70)34(20-61)84-56)93-59(24-82-38(67)15-11-26-9-13-29(65)31(1 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5 1326.41 10057251 BXGC0039824 Methyl 14-methylpentadecanoate C17H34O2 WAKCWJNDXBPEBP-UHFFFAOYSA-N COC(=O)CCCCCCCCCCCCC(C)C InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3 methyl 14-methylpentadecanoate 270.26 21205 BXGC0039825 (+)-Globulol C15H26O AYXPYQRXGNDJFU-RQWGMIHLSA-N C[C@H]1CC[C@H]2[C@H]1[C@@H]1[C@@H](C1(C)C)CC[C@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m0/s1 (1aS,4S,4aS,7S,7aR,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 12304982 BXGC0039826 Weisiensin C C20H30O6 TWFHOUXMAZZNJD-GFPDKIFBSA-N OC[C@@]12[C@@H](O)CC[C@]([C@H]1C[C@H]([C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)O)(C)CO InChI=1S/C20H30O6/c1-10-11-3-4-12-19(9-22)13(18(2,8-21)6-5-14(19)23)7-15(24)20(12,16(10)25)17(11)26/h11-15,17,21-24,26H,1,3-9H2,2H3/t11-,12-,13+,14-,15+,17+,18+,19-,20-/m0/s1 366.2 11581417 BXGC0039827 angiopterlactone A C12H16O6 BRMROXXXIVEVKO-DADSOTLSSA-N O=C1C=C[C@@H]([C@@H](O1)C)O[C@@H]1CC(=O)O[C@@H]1[C@@H](O)C InChI=1S/C12H16O6/c1-6(13)12-9(5-11(15)18-12)17-8-3-4-10(14)16-7(8)2/h3-4,6-9,12-13H,5H2,1-2H3/t6-,7-,8-,9+,12+/m0/s1 256.09 44140025 CHEMBL564792 BXGC0039828 clivorine C21H27NO7 YEGVHSDONMXATH-LKVOMWJFSA-N C=C/C/1=C/[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C InChI=1S/C21H27NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-/t13-,17+,20-,21?,22?/m0/s1 405.18 21606566 BXGC0039829 praeruptorin A C21H22O7 XGPBRZDOJDLKOT-CIRUDOSSSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m0/s1 [(9R,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate 386.14 38347601 CHEMBL3577347 BXGC0039830 n.a C41H30O27 QFJVFTCFAZSXCY-NFSXZKMWSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H](O[C@H]2[C@H]1OC(=O)c1cc(O)c(c3c1[C@H]1C(=CC(=O)[C@@](O3)(C1(O)O)O)C(=O)OC2)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32 954.1 BXGC0039831 Astragalin 2'',3''-O-Digallate C35H28O19 XIJNRDKMQMEBGV-FGQFUJKUSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C35H28O19/c36-11-23-27(46)30(52-33(48)13-5-18(40)25(44)19(41)6-13)32(53-34(49)14-7-20(42)26(45)21(43)8-14)35(51-23)54-31-28(47)24-17(39)9-16(38)10-22(24)50-29(31)12-1-3-15(37)4-2-12/h1-10,23,27,30,32,35-46H,11H2/t23-,27-,30+,32-,35+/m1/s1 [(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate 752.12 90654760 50004198 CHEMBL3236510 BXGC0039832 n.a C26H28O7 CHTVZEGPHZDBTO-UHFFFAOYSA-N COc1cc(O)c(cc1c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1CC=C(C)C)O)O InChI=1S/C26H28O7/c1-13(2)6-8-15-18(27)11-21(30)23-24(31)16(9-7-14(3)4)25(33-26(15)23)17-10-19(28)20(29)12-22(17)32-5/h6-7,10-12,27-30H,8-9H2,1-5H3 452.18 BXGC0039833 6-Isobutylbritannilactone C19H28O5 RIFCMNAQMNUNKD-UHFFFAOYSA-N OCCCC(C1=C(C)CC2C(C1OC(=O)C(C)C)C(=C)C(=O)O2)C InChI=1S/C19H28O5/c1-10(2)18(21)24-17-15(11(3)7-6-8-20)12(4)9-14-16(17)13(5)19(22)23-14/h10-11,14,16-17,20H,5-9H2,1-4H3 [5-(5-hydroxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 2-methylpropanoate 336.19 75581908 BXGC0039834 4,5-Dicaffeoylquinic acid C25H24O12 UFCLZKMFXSILNL-KDBOUVDRSA-N O=C(O[C@@H]1[C@@H](O)C[C@@](C[C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m0/s1 (1S,3S,4R,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid 516.13 10324242 CHEMBL453537 BXGC0039835 (+)-alpha-Copaene C15H24 VLXDPFLIRFYIME-ZSAUSMIDSA-N CC([C@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1 204.19 636457 BXGC0039836 Amorpha-4,7(11)-diene C15H24 YBEONGKDMARZSS-VHDGCEQUSA-N CC1=C[C@H]2[C@@H](CC1)[C@H](C)CCC2=C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12,14-15H,5-8H2,1-4H3/t12-,14+,15-/m1/s1 (1R,4aR,8aS)-1,6-dimethyl-4-propan-2-ylidene-2,3,4a,7,8,8a-hexahydro-1H-naphthalene 204.19 91753509 BXGC0039837 Mulberrofuran D C29H34O4 WCJPAQJEARHLGS-KEBDBYFISA-N C/C(=C\Cc1c(O)ccc2c1oc(c2)c1cc(O)cc(c1CC=C(C)C)O)/CCC=C(C)C InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-13-24-26(31)14-11-21-15-28(33-29(21)24)25-16-22(30)17-27(32)23(25)12-9-19(3)4/h7,9-11,14-17,30-32H,6,8,12-13H2,1-5H3/b20-10+ 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol 446.25 5467256 50303006 CHEMBL517247 BXGC0039838 dichlofluanid C9H11Cl2FN2O2S2 WURGXGVFSMYFCG-UHFFFAOYSA-N CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3 N-[dichloro(fluoro)methyl]sulfanyl-N-(dimethylsulfamoyl)aniline 331.96 14145 CHEMBL1269177 BXGC0039839 Eurycolactone C C18H20O6 QKHWJWPXNHNLGR-LSJAIYNUSA-N O=C1C=C(C)C2=CC(=O)[C@@]3([C@@H]([C@]2(O1)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C InChI=1S/C18H20O6/c1-7-5-11(20)24-18(4)9(7)6-10(19)17(3)12-8(2)14(23-16(12)22)13(21)15(17)18/h5-6,8,12-15,21H,1-4H3/t8-,12-,13+,14-,15+,17+,18+/m1/s1 332.13 10336848 BXGC0039840 Calarene epoxide C15H24O UYPPHUAQDGUVKN-UHFFFAOYSA-N CC1CCC2C3(C1(C)C1C(C1(C)C)CC3)O2 InChI=1S/C15H24O/c1-9-5-6-11-15(16-11)8-7-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3 220.18 111446 BXGC0039841 n.a C20H32O2 FQRUMNRVRNVNSI-BGSOWLKRSA-N C=C[C@]1(C)CC[C@@H]2C(=C1)[C@@H](O)C[C@H]1[C@@]2(C)CCC[C@]1(C)CO InChI=1S/C20H32O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19-,20+/m1/s1 304.24 BXGC0039842 (?)-3-Methyl-4beta,5alpha-dihydroxy-2-cyclopentene-1-one C6H8O3 KXOWHZMNPYXWQV-PHDIDXHHSA-N CC1=CC(=O)[C@H]([C@@H]1O)O InChI=1S/C6H8O3/c1-3-2-4(7)6(9)5(3)8/h2,5-6,8-9H,1H3/t5-,6-/m1/s1 (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one 128.05 15098266 BXGC0039843 Celafurine C21H27N3O3 CNJPJUFFFBTCBZ-UHFFFAOYSA-N OC1=NCCCN(CCCCNC(C1)c1ccccc1)C(=O)c1cocc1 InChI=1S/C21H27N3O3/c25-20-15-19(17-7-2-1-3-8-17)22-10-4-5-12-24(13-6-11-23-20)21(26)18-9-14-27-16-18/h1-3,7-9,14,16,19,22H,4-6,10-13,15H2,(H,23,25) 9-(furan-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one 369.21 5315761 BXGC0039844 n.a C23H24O12 PLBUVTBSLDSDLK-ZQJMOEEOSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC[C@@H](C3=O)c2ccc3c(c2OC)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-30-21-10(2-3-13-22(21)33-8-32-13)11-7-31-14-5-9(4-12(25)16(14)17(11)26)34-23-20(29)19(28)18(27)15(6-24)35-23/h2-5,11,15,18-20,23-25,27-29H,6-8H2,1H3/t11-,15-,18-,19+,20-,23-/m1/s1 492.13 BXGC0039845 Leopersin O C20H32O6 QPIKRENQUFBUGD-PUIJUZMNSA-N OC[C@@]1(C)CCC[C@]2([C@H]1C(=O)[C@H](O)[C@H]([C@@]12CC[C@]2(O1)CO[C@@H](C2)O)C)C InChI=1S/C20H32O6/c1-12-14(23)15(24)16-17(2,10-21)5-4-6-18(16,3)20(12)8-7-19(26-20)9-13(22)25-11-19/h12-14,16,21-23H,4-11H2,1-3H3/t12-,13+,14-,16+,17-,18+,19-,20-/m1/s1 368.22 15834305 BXGC0039846 n.a C41H26O25 OUNHKQBQJSGXFP-WTDWOXJISA-N O=C1O[C@@H]2OC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(C)c(O)c(c4c1c4C(=O)O[C@H]2[C@H](O)c4c(c(c1O)O)O)O)cc(c(c3O)O)O)O)O InChI=1S/C41H26O25/c1-5-12-13-6(2-9(42)22(46)25(13)49)37(58)65-41-35(64-36(57)7-3-10(43)23(47)26(50)14(7)15-8(38(59)66-41)4-11(44)24(48)27(15)51)34-33-31(55)20-19(40(61)62-33)17(29(53)32(56)30(20)54)16(28(52)21(5)45)18(12)39(60)63-34/h2-4,31,33-35,41-56H, 918.08 BXGC0039847 n.a C40H54O4 BNDHJHDWBOVXQE-NWTXZUDJSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@@H](CC1(C)C)O)\C InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,40-/m1/s1 598.4 BXGC0039848 N-(3-Oxophenoxazin-2-Yl)Acetamide C14H10N2O3 DWOBTNSFRDZSMA-UHFFFAOYSA-N CC(=Nc1cc2nc3ccccc3oc2cc1=O)O InChI=1S/C14H10N2O3/c1-8(17)15-10-6-11-14(7-12(10)18)19-13-5-3-2-4-9(13)16-11/h2-7H,1H3,(H,15,17) N-(3-oxophenoxazin-2-yl)acetamide 254.07 193337 CHEMBL151988 BXGC0039849 Calystegine B3 C7H13NO4 FXFBVZOJVHCEDO-NSULPUJOSA-N O[C@H]1C2CC[C@](N2)([C@@H]([C@@H]1O)O)O InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7+/m0/s1 (2S,3R,4R,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol 175.08 45109756 BXGC0039850 n.a C19H22O6 BRXZKNYGADMTLG-KBXCAEBGSA-N OCCCc1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)O)O InChI=1S/C19H22O6/c1-24-17-8-11(3-2-6-20)7-13-14(10-21)18(25-19(13)17)12-4-5-15(22)16(23)9-12/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18+/m0/s1 346.14 BXGC0039851 sophoraflavoside IV C59H94O29 LPBDFSJDRZMMQJ-UHFFFAOYSA-N OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(CC2OC2OCC(C(C2OC2C(O)OC(C(C2O)O)CO)O)O)C(=O)O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C59H94O29/c1-22-32(64)36(68)41(73)49(80-22)87-45-38(70)35(67)27(19-61)82-51(45)88-46-40(72)39(71)42(47(74)75)86-52(46)83-30-11-12-56(4)28(57(30,5)21-62)10-13-59(7)29(56)9-8-23-24-16-54(2,53(77)78)17-31(55(24,3)14-15-58(23,59)6)84-50-44(33(65)25(6 6-[[11-carboxy-9-[4,5-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-tr 1266.59 3083427 BXGC0039852 (2Z,8Z)-matricaria acid methyl ester C11H10O2 GXPDZHWFJLUFGY-RTAKVZRXSA-N C/C=C\C#CC#C/C=C\C(=O)OC InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3/b4-3-,10-9- methyl (2Z,8Z)-deca-2,8-dien-4,6-diynoate 174.07 5319306 CHEMBL2229362 BXGC0039853 balanophotannin B C29H22O16 JYYDBEUJTVLEFP-WFKAZSBBSA-N O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c4c3c3c(C(=O)O[C@H]2[C@H]([C@@H]1O)O)cc(O)c(c3o4)O)O)/C=C\c1ccc(c(c1)O)O InChI=1S/C29H22O16/c30-12-3-1-9(5-13(12)31)2-4-17(34)43-29-23(38)22(37)24-16(42-29)8-41-27(39)10-6-14(32)20(35)25-18(10)19-11(28(40)45-24)7-15(33)21(36)26(19)44-25/h1-7,16,22-24,29-33,35-38H,8H2/b4-2-/t16-,22+,23+,24-,29+/m1/s1 626.09 102214390 BXGC0039854 S-Furanopetasitin C24H32O5S DZIJJEZRPMYRRP-OOEJXFKJSA-N CS/C=C/C(=O)OC1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)/C(=C\C)/C)c1c(C2)occ1C InChI=1S/C24H32O5S/c1-7-14(2)23(26)29-22-21-15(3)13-27-19(21)12-17-8-9-18(16(4)24(17,22)5)28-20(25)10-11-30-6/h7,10-11,13,16-18,22H,8-9,12H2,1-6H3/b11-10+,14-7-/t16-,17+,18?,22+,24+/m0/s1 [(4S,4aS,5R,8aR)-3,4a,5-trimethyl-6-[(E)-3-methylsulfanylprop-2-enoyl]oxy-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 432.2 5317431 BXGC0039855 Kadsulactone A C30H42O5 APOPUTYAPYVYFW-HLNDSBHSSA-N O=C1C=C[C@]23[C@H](C(O1)(C)C)[C@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H]([C@@H]1CC=C(C(=O)O1)C)C)C InChI=1S/C30H42O5/c1-17-7-8-21(34-25(17)33)18(2)19-9-11-28(6)22-15-20(31)24-26(3,4)35-23(32)10-12-30(24)16-29(22,30)14-13-27(19,28)5/h7,10,12,18-22,24,31H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,22-,24-,27+,28-,29-,30+/m0/s1 482.3 153922 CHEMBL455083 BXGC0039856 n.a C22H20O8 JFGWUADXDKZISA-UHFFFAOYSA-N COc1cc(cc2c1OCO2)C(c1cc(OC)c2c(c1)OCO2)CC1=CCOC1=O InChI=1S/C22H20O8/c1-24-16-6-13(8-18-20(16)29-10-27-18)15(5-12-3-4-26-22(12)23)14-7-17(25-2)21-19(9-14)28-11-30-21/h3,6-9,15H,4-5,10-11H2,1-2H3 412.12 BXGC0039857 apigetrin C21H20O10 KMOUJOKENFFTPU-OBJCFNGXSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 5464455 CHEMBL487995 BXGC0039858 2,2,3-trimethylcyclopent-3-enecarbaldehyde C9H14O KUSHNIVDXXIKCE-UHFFFAOYSA-N O=CC1CC=C(C1(C)C)C InChI=1S/C9H14O/c1-7-4-5-8(6-10)9(7,2)3/h4,6,8H,5H2,1-3H3 2,2,3-trimethylcyclopent-3-ene-1-carbaldehyde 138.1 6430801 BXGC0039859 beta-bisabolene C15H24 XZRVRYFILCSYSP-OAHLLOKOSA-N CC(=CCCC(=C)[C@H]1CCC(=CC1)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1 (4S)-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene 204.19 10104370 CHEMBL1077088 BXGC0039860 n.a C30H50O4 MFGPOUKCANVBPW-MRQMQMIZSA-N OC[C@]12CCC(C[C@@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@H]([C@]1(C)CO)O)O)(C)C InChI=1S/C30H50O4/c1-25(2)11-13-30(18-32)14-12-28(5)19(20(30)15-25)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)9-10-29(23,28)6/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21-,22-,23-,24-,26+,27-,28-,29-,30+/m1/s1 474.37 BXGC0039861 Entagenic acid C30H48O5 BUOLSBLQAQNNJC-ROVCOPEHSA-N O[C@H]1[C@@H](O)[C@]2(CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@]12C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C)C(=O)O InChI=1S/C30H48O5/c1-25(2)14-15-30(24(34)35)18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)22(32)23(30)33/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29-,30+/m0/s1 (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 21594206 CHEMBL2235397 BXGC0039862 4-(4-hydroxybenzyl)-2-methoxyphenol C14H14O3 IKQDPTYDZBPPPL-UHFFFAOYSA-N COc1cc(ccc1O)Cc1ccc(cc1)O InChI=1S/C14H14O3/c1-17-14-9-11(4-7-13(14)16)8-10-2-5-12(15)6-3-10/h2-7,9,15-16H,8H2,1H3 4-[(4-hydroxyphenyl)methyl]-2-methoxyphenol 230.09 15593817 BXGC0039863 2-O-(4-Hydroxy-trans-cinnamoyl)mesotartaric acid C13H12O8 INYJZRKTYXTZHP-YBGSMITQSA-N O=C(O[C@H]([C@@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(cc1)O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+/t10-,11+/m0/s1 (2S,3R)-2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid 296.05 101742957 BXGC0039864 Corytuberine C19H21NO4 WHFUDAOCYRYAKQ-UHFFFAOYSA-N COc1ccc2c(c1O)c1c(O)c(OC)cc3c1C(C2)N(C)CC3 InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3 2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol 327.15 347379 BXGC0039865 Ixerochinolide C23H24O6 BBTINGNPUAXELD-QPOFKBRPSA-N O=C(O[C@@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O)Cc1ccc(cc1)O InChI=1S/C23H24O6/c1-11-8-18(28-19(26)9-14-4-6-15(24)7-5-14)21-13(3)23(27)29-22(21)20-12(2)17(25)10-16(11)20/h4-7,16-18,20-22,24-25H,1-3,8-10H2/t16-,17-,18+,20-,21+,22+/m0/s1 [(3aR,4R,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 396.16 11176927 BXGC0039866 n.a C17H25NO3 CCEAFOJVRQZWQC-YAOTZVPTSA-N CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@]13[C@@]4([C@H]2CC[C@@H]4CN3CCO1)C)C InChI=1S/C17H25NO3/c1-9(2)12-13-11-5-4-10-8-18-6-7-20-17(18,16(10,11)3)14(12)21-15(13)19/h9-14H,4-8H2,1-3H3/t10-,11+,12+,13-,14-,16+,17+/m1/s1 291.18 BXGC0039867 Carbenoxolone C34H50O7 OBZHEBDUNPOCJG-ILYNEHRHSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1(C2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C)CCC(=O)O InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27?,30+,31-,32-,33+,34+/m0/s1 (2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 570.36 5311038 BXGC0039868 Ophiopogonin A C41H64O13 KSIVGTKSVYIZEB-PRICWPPXSA-N O[C@H]1C[C@@H](O[C@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O)O)O)[C@@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C InChI=1S/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25 764.43 91798589 BXGC0039869 3',4',5-Trihydroxy-7-[(2-O-acetyl-beta-D-glucopyranuronosyl)oxy]flavone C23H20O13 CLHBTRPTHKBXEO-YKZCJQPKSA-N CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)C(=O)O InChI=1S/C23H20O13/c1-8(24)33-21-19(30)18(29)20(22(31)32)36-23(21)34-10-5-13(27)17-14(28)7-15(35-16(17)6-10)9-2-3-11(25)12(26)4-9/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/t18-,19-,20-,21+,23+/m0/s1 (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 504.09 100924966 BXGC0039870 Dimethylacrylshikonin C21H22O6 BATBOVZTQBLKIL-QGZVFWFLSA-N CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate 370.14 479499 CHEMBL267024 BXGC0039871 n.a C41H63NO14 HYTGGNIMZXFORS-QOHCVCCNSA-N CC[C@H](C(=O)O[C@H]1[C@@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-, 793.42 BXGC0039872 paeonilactone B C10H12O4 GFSTVWDPRTWASK-XSSZXYGBSA-N O=C1O[C@H]2[C@@H](C1=C)CC(=O)[C@@](C2)(C)O InChI=1S/C10H12O4/c1-5-6-3-8(11)10(2,13)4-7(6)14-9(5)12/h6-7,13H,1,3-4H2,2H3/t6-,7-,10+/m1/s1 (3aR,6S,7aR)-6-hydroxy-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione 196.07 10375422 BXGC0039873 9-Oxoageraphorone C15H22O2 CUTPLKRCZNTUMR-ZFVXVEAMSA-N C[C@@H]1CC(=O)[C@H]([C@@H]2[C@H]1CC(=O)C(=C2)C)C(C)C InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9-,11+,12+,15+/m1/s1 (1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,3,4,4a,5,8a-hexahydronaphthalene-2,6-dione 234.16 73213927 BXGC0039874 n.a C15H22O9 NHBYOQPNAVRZAE-UQAQGZBZSA-N OC[C@H]([C@@H](c1ccc(cc1)O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c16-5-9(11(19)7-1-3-8(18)4-2-7)23-15-14(22)13(21)12(20)10(6-17)24-15/h1-4,9-22H,5-6H2/t9-,10+,11-,12+,13-,14+,15+/m1/s1 346.13 BXGC0039875 Ethanolamine C2H6NO HQOKZCRBEUAVNS-UHFFFAOYSA-N NCC[O] InChI=1S/C2H6NO/c3-1-2-4/h1-3H2 2-$l^{1}-oxidanylethanamine 61.05 53627467 BXGC0039876 4-Phenyl-3-buten-2-ol C10H12O ZIJWGEHOVHJHKB-BQYQJAHWSA-N CC(/C=C/c1ccccc1)O InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3/b8-7+ (E)-4-phenylbut-3-en-2-ol 148.09 5369489 BXGC0039877 Umtatin C15H14O5 MCXUZKYSWNSOMA-UHFFFAOYSA-N OCc1cc(=O)c2c(o1)cc1c(c2O)CC(O1)C(=C)C InChI=1S/C15H14O5/c1-7(2)11-4-9-12(20-11)5-13-14(15(9)18)10(17)3-8(6-16)19-13/h3,5,11,16,18H,1,4,6H2,2H3 4-hydroxy-7-(hydroxymethyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-5-one 274.08 12444597 CHEMBL2087926 BXGC0039878 n.a C19H28O2 WMEDLAURVXZWQZ-DGUWLTKGSA-N OC(=O)[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(=C)CCC1)C InChI=1S/C19H28O2/c1-12-4-3-8-18(2)15(12)7-9-19-10-13(5-6-16(18)19)14(11-19)17(20)21/h13-16H,1,3-11H2,2H3,(H,20,21)/t13-,14+,15-,16+,18-,19+/m1/s1 288.21 BXGC0039879 Guttiferone E C37H48O6 PERYNTNSURMRNO-AAXMREPPSA-N CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(C[C@@H](C(=C)C)C=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C37H48O6/c1-21(2)11-13-27-20-36(19-26(24(7)8)17-23(5)6)32(41)30(31(40)25-12-14-28(38)29(39)18-25)33(42)37(34(36)43,35(27,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,38-39,41H,7,13,16,19-20H2,1-6,8-10H3/t26-,27-,36-,37+/m0/s1 588.35 CHEMBL447153 BXGC0039880 ophiopogonin B C39H62O12 OWGURJWJHWYCIQ-AKYREZHBSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22-,23-,24+,25+ 722.42 46173857 BXGC0039881 Amyl isocaproate C11H22O2 ZOEZQOYTJSALQT-UHFFFAOYSA-N CCCCCOC(=O)CCC(C)C InChI=1S/C11H22O2/c1-4-5-6-9-13-11(12)8-7-10(2)3/h10H,4-9H2,1-3H3 pentyl 4-methylpentanoate 186.16 32967 BXGC0039882 Euonymoside A C35H54O14 DPHZHOXPZJMWTP-FDUKOEPGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@@H](O)[C@]4([C@@H](C3)CC[C@@H]3C4CC[C@]4([C@]3(O)CCC4C3=CC(=O)OC3)C)C)O[C@H]([C@H]([C@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H54O14/c1-15-25(39)28(42)30(49-31-29(43)27(41)26(40)22(13-36)48-31)32(46-15)47-18-11-17-4-5-21-20(34(17,3)23(37)12-18)6-8-33(2)19(7-9-35(21,33)44)16-10-24(38)45-14-16/h10,15,17-23,25-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17+,18+,19?,20?,21+,2 3-[(1R,3R,5R,8R,10S,13R,14S)-3-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren- 698.35 6325169 BXGC0039883 lactose C12H22O11 GUBGYTABKSRVRQ-JMNOBNSJSA-N OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1OC1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12?/m1/s1 (2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 69301022 BXGC0039884 n.a C30H52O WKJQOTFJIQYADY-RWCRFNFNSA-N C[C@]12CC[C@@H]3[C@]([C@H]2CC[C@@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)(C)CCCC3(C)C InChI=1S/C30H52O/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,8)31-29/h21-24H,9-20H2,1-8H3/t21-,22-,23-,24+,27-,28-,29+,30+/m0/s1 428.4 BXGC0039885 n.a C31H50O3 FCQSIIVNJCMJLB-YIZNOSATSA-N C=C([C@H](C(=O)O)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/t20-,21-,22-,23+,24+,25+,28-,29+,30-,31-/m1/s1 470.38 BXGC0039886 alpha-copaene C15H24 VLXDPFLIRFYIME-LUGNKYPNSA-N CC([C@@H]1CC[C@@]2(C3[C@H]1[C@H]2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12?,13-,14+,15+/m0/s1 204.19 92042749 BXGC0039887 n.a C53H88O7 BYFNXTURFRVSSA-LUQVFQDKSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h10-11,13-14,16-17,27,37-39,41-46,48-51,55-57H,8-9 836.65 BXGC0039888 baohuosu C22H22O7 FGQYLXHJJYBZGT-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O InChI=1S/C22H22O7/c1-11(2)5-6-13-14(23)9-15(24)20-16(25)10-17(29-22(13)20)12-7-18(27-3)21(26)19(8-12)28-4/h5,7-10,23-24,26H,6H2,1-4H3 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 398.14 5321664 BXGC0039889 5-methoxy-3-(2-phenylethenyl)-2,4-bis(4-hydroxybenzyl)phenol C29H26O4 JPOSRDXMWOPQOV-LFIBNONCSA-N COc1cc(O)c(c(c1Cc1ccc(cc1)O)/C=C/c1ccccc1)Cc1ccc(cc1)O InChI=1S/C29H26O4/c1-33-29-19-28(32)26(17-21-7-12-23(30)13-8-21)25(16-11-20-5-3-2-4-6-20)27(29)18-22-9-14-24(31)15-10-22/h2-16,19,30-32H,17-18H2,1H3/b16-11+ 2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[(E)-2-phenylethenyl]phenol 438.18 5319481 BXGC0039890 N-Deethylaconine C23H37NO9 ZNDGYIOWZXCKQC-CSIVPCFASA-N COC[C@@]12CN[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C23H37NO9/c1-30-8-20-7-24-16-13-14(32-3)15(20)22(16,11(31-2)5-10(20)25)9-6-21(28)17(26)12(9)23(13,29)18(27)19(21)33-4/h9-19,24-29H,5-8H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22+,23-/m1/s1 471.25 101552717 BXGC0039891 12-Methoxy-6,8,11,13-abietatraen-11-ol C21H30O2 QSVFHUPTMSJXTL-MRNPHLECSA-N COc1c(O)c2c(cc1C(C)C)C=CC1[C@]2(C)CCCC1(C)C InChI=1S/C21H30O2/c1-13(2)15-12-14-8-9-16-20(3,4)10-7-11-21(16,5)17(14)18(22)19(15)23-6/h8-9,12-13,16,22H,7,10-11H2,1-6H3/t16?,21-/m0/s1 (4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol 314.22 5319391 BXGC0039892 (8S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-8-ol C17H22O AOVBGZVPTYLNNI-YHKKIHSWSA-N C=CCCCCC/C=C\[C@@H](C#CC#CCC=C)O InChI=1S/C17H22O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h3-4,14,16-18H,1-2,5-7,9-10,12H2/b16-14-/t17-/m1/s1 (8S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-8-ol 242.17 10399497 BXGC0039893 n.a C16H25NO3 QSNCUGULHPBRGR-FYPZSMAZSA-N CC([C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1([C@]3([C@@H]2N(C)C[C@H]3CC1)C)O)C InChI=1S/C16H25NO3/c1-8(2)10-11-14(18)20-12(10)13-15(3)9(7-17(13)4)5-6-16(11,15)19/h8-13,19H,5-7H2,1-4H3/t9-,10+,11-,12-,13-,15-,16-/m1/s1 279.18 BXGC0039894 1,3-Dimethylpyrazole C5H8N2 NODLZCJDRXTSJO-UHFFFAOYSA-N Cc1ccn(n1)C InChI=1S/C5H8N2/c1-5-3-4-7(2)6-5/h3-4H,1-2H3 1,3-dimethylpyrazole 96.07 79096 BXGC0039895 Gleditsioside A C78H124O35 PSWTYKAGISJRNR-YRGLWYEXSA-N C=C[C@](CC/C=C(/C(=O)OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]( InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6, [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS 1620.79 10796625 CHEMBL3357148 BXGC0039896 n.a C15H20O3 DNVMNEBSCNECGO-KYOSRNDESA-N O[C@@H]1OC(=O)C(=C1)CC[C@]1(C)[C@H](C)CC=CC1=C InChI=1S/C15H20O3/c1-10-5-4-6-11(2)15(10,3)8-7-12-9-13(16)18-14(12)17/h4-5,9,11,13,16H,1,6-8H2,2-3H3/t11-,13-,15+/m1/s1 248.14 BXGC0039897 Quercetin 3-rhamnoside-7-glucoside C27H30O16 MCTZMXCUYPDYNE-AHHFARBASA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 610.15 6325870 BXGC0039898 n.a C25H34O11 RMPZSLTVINHQDZ-IGPLBTRMSA-N OC[C@@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(c(c2)O)O)O)CCc2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O11/c26-12-21-22(32)23(33)24(34)25(36-21)35-16(6-2-14-4-8-18(29)20(31)10-14)11-15(27)5-1-13-3-7-17(28)19(30)9-13/h3-4,7-10,15-16,21-34H,1-2,5-6,11-12H2/t15-,16-,21+,22-,23+,24+,25-/m1/s1 510.21 BXGC0039899 Kaempferol 3,7-Di-O-Beta-D-Glucopyranoside C27H30O16 XFFQVRFGLSBFON-DEFKTLOSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one 610.15 6325460 CHEMBL2206209 BXGC0039900 n.a C27H43NO3 BWSCLSWTOMDYAV-QHTVXLFVSA-N C[C@H]1CCC(=NC1)[C@H]([C@@H]1[C@H](O)C[C@H]2[C@@]1(C)[C@@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H43NO3/c1-15-5-8-22(28-14-15)16(2)25-23(30)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(31)27(21,25)4/h6,15-16,18-21,23-25,29-31H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,23+,24-,25+,26-,27-/m0/s1 429.32 BXGC0039901 Dihydrodehydrodiconiferyl Alcohol C20H24O6 SBLZVJIHPWRSQQ-BEFAXECRSA-N OCCCc1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m1/s1 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 360.16 5274623 CHEMBL253590 BXGC0039902 Cyanidin 3-(6''-malonylglucoside) C24H22O14 ROQLTZUOXIQBDO-GRAUSCIISA-O OC(=O)CC(=O)OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)C(C([C@@H]1O)O)O InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17?,20-,21?,22?,24-/m1/s1 3-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 536.12 44256740 BXGC0039903 Pilosanone A C20H32O3 SQKQROXBIUWNIQ-UVJHWCRFSA-N OC/C=C(/CC[C@@]1(C)[C@H](C)CC(=O)[C@@H]2[C@@H]1CCC=C(C2)C)\CO InChI=1S/C20H32O3/c1-14-5-4-6-18-17(11-14)19(23)12-15(2)20(18,3)9-7-16(13-22)8-10-21/h5,8,15,17-18,21-22H,4,6-7,9-13H2,1-3H3/b16-8-/t15-,17+,18+,20+/m1/s1 (1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one 320.24 44143718 CHEMBL1897212 BXGC0039904 beta-D-Fructopyranose C6H12O6 LKDRXBCSQODPBY-ARQDHWQXSA-N OC[C@@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 24310 BDF BXGC0039905 n.a C12H22O11 DLRVVLDZNNYCBX-OTIIHWHCSA-N OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4+,5-,6-,7+,8+,9+,10-,11+,12-/m0/s1 342.12 BXGC0039906 n.a C48H78O19 ATNAJMVRCNQHAG-NHVTXXHJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC=C([C@@H]([C@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h10,21-42,49-60H,8- 958.51 124852815 BXGC0039907 Luteolin 7-rutinoside C27H30O15 MGYBYJXAXUBTQF-TWJLCPPASA-N OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9?,18?,20-,21+,22-,23-,24?,25?,26+,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 594.16 44258082 BXGC0039908 3-phenylbutanal C10H12O MYHGOWDLVRDUFA-UHFFFAOYSA-N O=CCC(c1ccccc1)C InChI=1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3 3-phenylbutanal 148.09 85979 CHEMBL3187537 BXGC0039909 (4R)-3beta-[2-O-[3-O-[4-O-[4-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyl]-beta-D-ribopyranosyl]-alpha-L-rhamnopyranosyl]-alpha-L-arabinopyranosyloxy]-23-hydroxyoleana-12-ene-28-oic acid 6-O-[4-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]-beta-D- C76H124O40 RSXCUISJJNMWSU-FMYXLBHYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@ InChI=1S/C76H124O40/c1-27-40(82)46(88)52(94)64(104-27)112-58-33(21-78)107-62(55(97)49(58)91)102-24-35-44(86)48(90)54(96)67(110-35)116-70(100)76-17-15-71(3,4)19-30(76)29-9-10-38-72(5)13-12-39(73(6,26-80)37(72)11-14-75(38,8)74(29,7)16-18-76)111-69-61(42(84) [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4 1676.77 49799273 50322765 CHEMBL1171455 BXGC0039910 n.a C17H23Br3O4 ULHMHPOKEUXXCC-ZAIOFJMUSA-N C#C[C@H]([C@H]1C[C@H]2[C@H](O1)C[C@@H](OC(=O)C)[C@H](C[C@@H](O2)[C@H](CC)Br)Br)Br InChI=1S/C17H23Br3O4/c1-4-10(18)13-6-12(20)15(22-9(3)21)8-17-16(23-13)7-14(24-17)11(19)5-2/h2,10-17H,4,6-8H2,1,3H3/t10-,11+,12-,13+,14+,15+,16-,17+/m0/s1 527.91 BXGC0039911 n.a C17H14O7 DOUYCUNGVRONJX-UHFFFAOYSA-N COc1cc(O)c2c(c1OC)oc(cc2=O)c1cccc(c1O)O InChI=1S/C17H14O7/c1-22-13-7-11(20)14-10(19)6-12(24-17(14)16(13)23-2)8-4-3-5-9(18)15(8)21/h3-7,18,20-21H,1-2H3 2-(2,3-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one 330.07 13963776 BXGC0039912 Codonopyrrolidium A C19H28NO5 DNXZBUPQPHYTHL-QRVBRYPASA-N OC[C@@]1(OC(=O)C=C(C)C)C[N+]([C@@H]([C@H]1O)c1ccc(cc1)OC)(C)C InChI=1S/C19H28NO5/c1-13(2)10-16(22)25-19(12-21)11-20(3,4)17(18(19)23)14-6-8-15(24-5)9-7-14/h6-10,17-18,21,23H,11-12H2,1-5H3/q+1/t17-,18-,19+/m1/s1 [(3S,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3-yl] 3-methylbut-2-enoate 350.2 102333903 BXGC0039913 n.a C15H26O3 QKBVORVZDRLDSS-NTASLKFISA-N C=C1CC[C@H]([C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(O)(C)C)C)O InChI=1S/C15H26O3/c1-9-5-6-11(16)15(4)8-7-10(14(2,3)18)13(17)12(9)15/h10-13,16-18H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15+/m1/s1 (1R,2R,4aR,5R,8aS)-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol 254.19 10729639 BXGC0039914 Hookerianamide A C28H46N2O3 CEWNSGNVQGBGPN-YQZOQXJFSA-N CC(=CC(=N[C@H]1[C@@H](O)C[C@]2([C@H]([C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C)O)C InChI=1S/C28H46N2O3/c1-16(2)14-24(32)29-25-23(31)15-28(5)21-12-13-27(4)19(17(3)30(6)7)10-11-20(27)18(21)8-9-22(28)26(25)33/h10,14,17-18,20-23,25-26,31,33H,8-9,11-13,15H2,1-7H3,(H,29,32)/t17-,18-,20-,21-,22-,23-,25-,26+,27+,28+/m0/s1 N-[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide 458.35 102333328 BXGC0039915 kakkasaponin III C47H74O16 IOBAFQVNCPVRJT-KIWMAVTBSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C47H74O16/c1-21-29(50)31(52)34(55)39(59-21)62-36-30(51)24(48)20-58-40(36)63-37-33(54)32(53)35(38(56)57)61-41(37)60-28-13-14-45(7)25(43(28,4)5)12-15-47(9)26(45)11-10-22-23-18-42(2,3)19-27(49)44(23,6)16-17-46(22,47)8/h10,21,23-26,28-37,39-41,48,50- (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2 894.5 102500448 BXGC0039916 (+)-Isoborneol C10H18O DTGKSKDOIYIVQL-OYNCUSHFSA-N O[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1 (1S,3S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 6973640 CHEMBL4294644 BXGC0039917 Dictamin A C31H44O9 MRWNZFZBHFPPAV-GGUXSXGSSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C[C@@H]([C@@]2([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)[C@H]1COC(=O)[C@@H](C1)O)C)OC(=O)C InChI=1S/C31H44O9/c1-16(32)38-24-13-23-28(3,4)40-26(35)14-25(39-17(2)33)31(23,7)22-10-11-29(5)19(8-9-21(29)30(22,24)6)18-12-20(34)27(36)37-15-18/h9,18-20,22-25,34H,8,10-15H2,1-7H3/t18-,19+,20-,22+,23+,24-,25+,29+,30+,31-/m1/s1 560.3 102527308 BXGC0039918 angulifolide C18H16O6 OMRGHKTYZHUNKS-SNVBAGLBSA-N COc1c2C=CC[C@H]3c2c(c2c1occ2COC(=O)C)C(=O)OC3 InChI=1S/C18H16O6/c1-9(19)22-7-11-8-23-17-14(11)15-13-10(6-24-18(15)20)4-3-5-12(13)16(17)21-2/h3,5,8,10H,4,6-7H2,1-2H3/t10-/m1/s1 328.09 16099572 CHEMBL463510 BXGC0039919 Rediocide E C43H56O13 RTYNTVIIQWLHDN-WXDMZXKPSA-N OC[C@]12O[C@H]1[C@@H]1[C@]34[C@H]5[C@@]([C@@H]2O)(O)[C@H](CC5)OC(=O)/C=C/C=C/[C@@H]([C@@H]2[C@H]([C@@H](C[C@@]([C@]5([C@@H]1OC(O3)(O[C@H]5[C@H]4C)c1ccccc1)O)(C)O)CC2)C)OC(=O)CC(C)C InChI=1S/C43H56O13/c1-22(2)19-32(46)51-28-13-9-10-14-31(45)52-30-18-17-29-40(30,49)37(47)39(21-44)35(53-39)33-36-42(50,38(5,48)20-25-15-16-27(28)23(25)3)34-24(4)41(29,33)56-43(54-34,55-36)26-11-7-6-8-12-26/h6-14,22-25,27-30,33-37,44,47-50H,15-21H2,1-5H3/b 780.37 44575543 CHEMBL505537 BXGC0039920 2,3,4,5-Tetrahydro-1-benzoxepin-3-ol C10H12O2 DEOPESDQXGFICL-UHFFFAOYSA-N OC1COc2c(CC1)cccc2 InChI=1S/C10H12O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4,9,11H,5-7H2 2,3,4,5-tetrahydro-1-benzoxepin-3-ol 164.08 596274 BXGC0039921 n.a C46H49NO17 HHFVGDDLOBPLQQ-YGYRPTEASA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]34[C@@]([C@@H]1OC(=O)C)(COC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@H]([C@@H]([C@]4(C)O)OC(=O)[C@H]([C@H](c1c(C(=O)OC[C@]2(C)O3)cccn1)C)C)O InChI=1S/C46H49NO17/c1-23-24(2)39(52)62-36-33(51)37(63-41(54)29-17-12-9-13-18-29)45(22-57-25(3)48)38(60-27(5)50)34(59-26(4)49)31-35(61-40(53)28-15-10-8-11-16-28)46(45,44(36,7)56)64-43(31,6)21-58-42(55)30-19-14-20-47-32(23)30/h8-20,23-24,31,33-38,51,56H,21 887.3 BXGC0039922 4-(3,4-dimethoxyphenyl)-6-hydroxy-7-methoxynaphtho[2,3-c]furan-1(3H)-one C21H18O6 OLJPPQCKTFQQSW-UHFFFAOYSA-N COc1ccc(cc1OC)c1c2COC(=O)c2cc2c1cc(O)c(c2)OC InChI=1S/C21H18O6/c1-24-17-5-4-11(7-19(17)26-3)20-13-9-16(22)18(25-2)8-12(13)6-14-15(20)10-27-21(14)23/h4-9,22H,10H2,1-3H3 9-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-1H-benzo[f][2]benzofuran-3-one 366.11 11100627 CHEMBL478713 BXGC0039923 Rehmannioside D C27H42O20 JQEFRKPLHFKTFL-GGYJUPLPSA-N OC[C@H]1O[C@H](O[C@@]23C=CO[C@H]([C@@H]3C(=C[C@H]2O)CO)O[C@@H]2O[C@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10+,11+,12+,13-,14-,15-,16+,17+,18+,19-,20-,21-,22+,23-,24-,25 (2S,3S,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxym 686.23 86287411 BXGC0039924 n.a C39H62O14 BLVUULSAXPAVHB-JWKXWJMNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-36-33(47)34(30(44)26(15-41)51-36)52-35-32(46)31(45)29(43)25(14-40)50-35/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19-,20+,21-,2 754.41 44255062 CHEMBL1078621 BXGC0039925 Abieta-8,11,13-triene-3-one C20H28O ANVLVIISBTWDRN-FXAWDEMLSA-N O=C1CC[C@]2([C@H](C1(C)C)CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8,12-13,17H,7,9-11H2,1-5H3/t17-,20+/m0/s1 (4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one 284.21 21632828 CHEMBL560822 BXGC0039926 Awobanin cation C36H36O19 HXWHJZIJSNBCJX-QHVGLBQHSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)C=Cc4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)35(54-24)52-22-10-17(39)9-21-18(22)11-23(34(51-21)15-7-19(40)27(43)20(41)8-15)53-36-33(49)31(47)29(45)25(55-36)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 774.2 90478740 BXGC0039927 n.a C19H30O7 SZOPSAFLRCYJCX-CODAKJSOSA-N OC[C@H]1O[C@@H](O[C@H](C=C[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/t11-,13-,14+,15+,16-,17+,18+/m0/s1 370.2 BXGC0039928 n.a C20H26O6 XYEXFSWBSVHZOV-CNMNZWAJSA-N CC(=CC(=O)O[C@@H]1/C(=C/CC[C@]2([C@@H]([C@H]3[C@H]([C@H]1O)C(=C)C(=O)O3)O2)C)/C)C InChI=1S/C20H26O6/c1-10(2)9-13(21)24-16-11(3)7-6-8-20(5)18(26-20)17-14(15(16)22)12(4)19(23)25-17/h7,9,14-18,22H,4,6,8H2,1-3,5H3/b11-7+/t14-,15+,16+,17+,18+,20-/m0/s1 362.17 BXGC0039929 (20S)-3Alpha-Hydroxylupan-29-Oic Acid C30H50O3 FEHZXRNYETYZHE-NJURUNNASA-N OC(=O)[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C)C InChI=1S/C30H50O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1 (2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid 458.38 76332068 CHEMBL3109323 BXGC0039930 n.a C48H70O5 RAHJZMSYESKORP-VNZJQNIUSA-N CCCCOCCO[C@@H]1c2cc(C(C)C)c(cc2[C@@]2([C@@H]([C@@H]1Oc1cc3c(cc1C(C)C)C=C[C@@H]1[C@@]3(C)CCCC1(C)C)C(C)(C)CCC2)C)OC(=O)C InChI=1S/C48H70O5/c1-13-14-23-50-24-25-51-42-36-27-35(31(4)5)39(52-32(6)49)29-38(36)48(12)22-16-20-46(9,10)44(48)43(42)53-40-28-37-33(26-34(40)30(2)3)17-18-41-45(7,8)19-15-21-47(37,41)11/h17-18,26-31,41-44H,13-16,19-25H2,1-12H3/t41-,42+,43+,44-,47-,48+/m0 726.52 BXGC0039931 5,4'-Dihydroxy-7-[6-O-(2-O,3-O-diacetyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]flavone C31H34O16 YSOYXQCUOHSLOS-XHDIWSJJSA-N CC(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)C)O)C InChI=1S/C31H34O16/c1-12-24(37)28(43-13(2)32)29(44-14(3)33)31(42-12)41-11-22-25(38)26(39)27(40)30(47-22)45-17-8-18(35)23-19(36)10-20(46-21(23)9-17)15-4-6-16(34)7-5-15/h4-10,12,22,24-31,34-35,37-40H,11H2,1-3H3/t12-,22+,24-,25+,26-,27+,28+,29+,30+,31+/m0/s1 [(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] acetate 662.18 11787166 CHEMBL451831 BXGC0039932 gibberellin A(19) C20H26O6 VNCQCPQAMDQEBY-YTJHIPEWSA-L O=C[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@](C3)(C(=C)C2)O)C(=O)[O-])(C)C(=O)[O-] InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 360.16 25200921 BXGC0039933 cephalotaxine beta-N-oxide C18H21NO5 AZWNRVNQMXFTSX-AKHDSKFASA-N COC1=C[C@]23[C@@H]([C@@H]1O)c1cc4OCOc4cc1CCN3(=O)CCC2 InChI=1S/C18H21NO5/c1-22-15-9-18-4-2-5-19(18,21)6-3-11-7-13-14(24-10-23-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+,19-/m1/s1 331.14 10404434 CHEMBL464200 BXGC0039934 n.a C21H24O5 GFSMXLMQRWMHON-RVEJDSBJSA-N CCCCCC(=O)[C@H]1C(=O)O[C@@]2([C@@H]1C=C1C=C(/C=C/C)OC=C1C2=O)C InChI=1S/C21H24O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10-12,16,18H,4,6-7,9H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1 356.16 BXGC0039935 musk ketone C14H18N2O5 WXCMHFPAUCOJIG-UHFFFAOYSA-N O=N(=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)N(=O)=O)C InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone 294.12 6669 CHEMBL1877463 BXGC0039936 vexibinol C25H28O6 XRYVAQQLDYTHCL-UHFFFAOYSA-N CC(=CCC(C(=C)C)Cc1c(O)cc(c2c1OC(CC2=O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 424.19 73198 CHEMBL492826 BXGC0039937 Inuchinenolide C C19H26O7 QFJNAUKGMNMIGV-YRBNLPDFSA-N CC(=O)OC1CC([C@@H]2[C@]1(C)[C@@H](O)[C@H]1[C@H](C[C@@H]2C)OC(=O)C1=C)OC(=O)C InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(22)19(5)14(25-11(4)21)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12-,13?,14?,15+,16+,17-,19+/m0/s1 [(3aS,5S,5aS,8aR,9S,9aS)-8-acetyloxy-9-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate 366.17 44457222 CHEMBL411908 BXGC0039938 n.a C15H20BrClO2 UEYIDOJUVGQGFO-GTQVBTPPSA-N C#C/C=C\C[C@@H]1O[C@H](C[C@@H]1Cl)[C@@H]1C[C@@H]([C@H](O1)CC)Br InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15(19-13)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12+,13-,14-,15+/m0/s1 346.03 BXGC0039939 rosmarinic acid C18H20O8 WWAOBLPKWKLCGJ-ZZXKWVIFSA-N OC(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/C1=CC(C(C=C1)O)O InChI=1S/C18H20O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,12,14,16-17,19-23H,9H2,(H,24,25)/b6-3+ 2-[(E)-3-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-1-hydroxyprop-2-enoxy]-3-(3,4-dihydroxyphenyl)propanoic acid 364.12 49770232 BXGC0039940 bavachinin C21H22O4 VOCGSQHKPZSIKB-UHFFFAOYSA-N COc1cc2OC(CC(=O)c2cc1CC=C(C)C)c1ccc(cc1)O InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3 2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 338.15 122835 246521 BXGC0039941 soranjidiol C15H10O4 BSKQISPKMLYNTK-UHFFFAOYSA-N Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)C InChI=1S/C15H10O4/c1-7-2-4-10-12(13(7)17)15(19)9-5-3-8(16)6-11(9)14(10)18/h2-6,16-17H,1H3 1,6-dihydroxy-2-methylanthracene-9,10-dione 254.06 124063 BXGC0039942 n.a C43H77NO4 DUVFKUOPHLSSOG-GMRDXBCUSA-N CCCCCCCCCCCCCCCCCCCC(=O)OCC(=CC#N)COC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C43H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)48-40-41(37-38-44)39-47-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,37H,3-17,19-20,22-36,39-40H2,1-2H3/b21-18-,41-37? 671.59 BXGC0039943 n.a C11H14O5 AZKVWQKMDGGDSV-OVYXKVPISA-N COC(=O)C1=CO[C@H]([C@@H]2[C@H]1CC=C2CO)O InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11+/m0/s1 methyl (1R,4aR,7aR)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 226.08 BXGC0039944 Feretoside C17H24O11 WSGPLSDARZNMCW-LPGRTNKPSA-N OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 methyl (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 404.13 442433 CHEMBL516850 BXGC0039945 [(2R,3R,4R,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate C35H46O20 FSBUXLDOLNLABB-ISAKITKMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 786.26 5281771 DB15488 CHEMBL510539 BXGC0039946 n.a C21H36O8 MLLIKADUPHWUDA-BQSUNVTRSA-N OC[C@H]1O[C@@H](OC[C@]2(O)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)[C@@]3(C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-10-3-4-11-14(10)15-12(20(15,2)8-23)5-6-21(11,27)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+,21-/m1/s1 416.24 BXGC0039947 anisatin C15H20O8 GEVWHIDSUOMVRI-QWNPAUMXSA-N O=C1O[C@@H]2C[C@@]3([C@H]1O)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1 328.12 115121 CHEMBL220362 BXGC0039948 Ethyl Vanillin C9H10O3 CBOQJANXLMLOSS-UHFFFAOYSA-N CCOc1cc(C=O)ccc1O InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3 3-ethoxy-4-hydroxybenzaldehyde 166.06 8467 CHEMBL508676 BXGC0039949 Myrvanil C22H37NO3 CDJVNVARFLTQIA-UHFFFAOYSA-N CCCCCCCCCCCCCC(=NCc1ccc(c(c1)OC)O)O InChI=1S/C22H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(25)23-18-19-15-16-20(24)21(17-19)26-2/h15-17,24H,3-14,18H2,1-2H3,(H,23,25) N-[(4-hydroxy-3-methoxyphenyl)methyl]tetradecanamide 363.28 9950914 BXGC0039950 n.a C25H36O5 CQIQFZVEWSZZEF-ODZCDXGJSA-N C/C=C(/[C@H]1[C@@H](OC(=O)C)[C@@H]2[C@]3([C@]1(C)CC[C@H]1[C@H]3CC[C@H]3[C@]1(C)CC[C@@H](C3)O)O2)\C=O InChI=1S/C25H36O5/c1-5-15(13-26)20-21(29-14(2)27)22-25(30-22)19-7-6-16-12-17(28)8-10-23(16,3)18(19)9-11-24(20,25)4/h5,13,16-22,28H,6-12H2,1-4H3/b15-5+/t16-,17+,18+,19-,20+,21-,22-,23+,24-,25-/m1/s1 416.26 72702443 CHEMBL2431148 BXGC0039951 Delbruine C25H39NO7 MSIFWQXGXCPJTR-QSGOVJJOSA-N COC[C@]12CCC(C34[C@@H]2[C@H](OC)[C@@]2(C3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4CC(C2O)[C@H](C1)OC)O InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/t13?,14-,15+,16?,17-,18?,19-,20+,21?,22+,23-,24?,25+/m1/s1 465.27 5316481 BXGC0039952 Methyl -linolenate C19H32O2 JFRWATCOFCPIBM-SPOHZTNBSA-N CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7+,11-10+,14-13+ methyl (6E,9E,12E)-octadeca-6,9,12-trienoate 292.24 5362805 BXGC0039953 Excoecarin V2 C20H30O4 HCPXZHYBGWPADB-UHFFFAOYSA-N OC(=O)CC1(C)C2CCC3CC2(CCC1C(C(=O)O)(C)C)CC3=C InChI=1S/C20H30O4/c1-12-9-20-8-7-14(18(2,3)17(23)24)19(4,11-16(21)22)15(20)6-5-13(12)10-20/h13-15H,1,5-11H2,2-4H3,(H,21,22)(H,23,24) 334.21 85309359 BXGC0039954 [4-[(1R)-1,2,3-trimethylcyclopent-2-en-1-yl]cyclohexa-1,4-dien-1-yl]methanol C15H22O GMYASKWNAWMMGB-HNNXBMFYSA-N OCC1=CCC(=CC1)[C@@]1(C)CCC(=C1C)C InChI=1S/C15H22O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4,7,16H,5-6,8-10H2,1-3H3/t15-/m0/s1 218.17 70682365 CHEMBL2064473 BXGC0039955 Eriodictyol-7-O-Glucoside C21H22O11 RAFHNDRXYHOLSH-SFTVRKLSSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 13254473 CHEMBL509624 BXGC0039956 n.a C20H30O13 IMEGVKSWPUMUQL-FQCVRPRWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3[C@@H]2[C@H]2O[C@H]2[C@H]3O)CO[C@@H]2OCC[C@@H]([C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H30O13/c21-3-8-12(24)14(26)15(27)20(31-8)33-18-10-9(13(25)17-16(10)32-17)6(4-29-18)5-30-19-11(23)7(22)1-2-28-19/h4,7-27H,1-3,5H2/t7-,8+,9-,10+,11-,12+,13-,14-,15+,16+,17-,18-,19-,20-/m0/s1 478.17 BXGC0039957 n.a C22H30O4 WVOLTBSCXRRQFR-BHWOMJMDSA-M CCCCCc1cc([O-])c(c(c1C(=O)O)O)C1C=C(C)CC[C@H]1C(=C)C InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17?/m0/s1 2-carboxy-5-hydroxy-6-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-pentylphenolate 357.21 BXGC0039958 Vogelin C22H22O11 COJAFCZHQKNUSI-CHSYGBCRSA-N COc1c(O)c(O)cc2c1c(=O)c(c(o2)c1ccc(cc1)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O InChI=1S/C22H22O11/c1-8-14(24)17(27)19(29)22(31-8)32-10-5-3-9(4-6-10)20-18(28)16(26)13-12(33-20)7-11(23)15(25)21(13)30-2/h3-8,14,17,19,22-25,27-29H,1-2H3/t8?,14-,17?,19-,22-/m0/s1 3,6,7-trihydroxy-5-methoxy-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one 462.12 44259744 BXGC0039959 1,3-Dihydroxy-10-Methylacridin-9-One C14H11NO3 GDALETGZDYOOGB-UHFFFAOYSA-N Oc1cc(O)c2c(c1)n(C)c1c(c2=O)cccc1 InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3 1,3-dihydroxy-10-methylacridin-9-one 241.07 5282066 CHEMBL1288777 BXGC0039960 cadinol C15H26O LHYHMMRYTDARSZ-APIJFGDWSA-N CC1=C[C@H]2[C@H](CC1)[C@](C)(O)CC[C@@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m1/s1 (1R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 91752279 BXGC0039961 n.a C35H40O12 NLLWBYKHGZHEAR-WRYVBYHSSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@@]2([C@@]([C@H]1OC(=O)C)(C)O)OC3(C)C)OC(=O)C InChI=1S/C35H40O12/c1-19(36)42-26-28(46-31(40)23-16-12-9-13-17-23)33(6)25(45-30(39)22-14-10-8-11-15-22)18-24-27(43-20(2)37)35(33,47-32(24,4)5)34(7,41)29(26)44-21(3)38/h8-17,24-29,41H,18H2,1-7H3/t24-,25+,26+,27-,28+,29+,33-,34+,35-/m1/s1 652.25 101626234 BXGC0039962 n.a C15H12Cl2 BYDOLVPYRIWYFY-UHFFFAOYSA-N ClC1=CC=C(C1)C1=CC=C(C1)C1=CC=C(C1)Cl InChI=1S/C15H12Cl2/c16-14-5-3-12(8-14)10-1-2-11(7-10)13-4-6-15(17)9-13/h1-6H,7-9H2 262.03 BXGC0039963 sinomenine C19H23NO4 INYYVPJSBIVGPH-QHRIQVFBSA-N COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 329.16 5459308 50241298 CHEMBL248095 BXGC0039964 (+)-morphine C17H19NO3 BQJCRHHNABKAKU-QHQPWPDESA-N O[C@@H]1C=C[C@H]2[C@]34[C@@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m1/s1 (4S,4aS,7R,7aS,12bR)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 285.14 5479215 224017 BXGC0039965 2beta-(3,4,5-Trimethoxyphenyl)-3beta,4alpha-dimethyl-5beta-(3,5-dimethoxy-4-hydroxyphenyl)tetrahydrofuran C23H30O7 BJMZZPKIBSAQBA-TXMYPURDSA-N COc1cc(cc(c1OC)OC)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3/t12-,13-,21-,22+/m0/s1 4-[(2S,3S,4S,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenol 418.2 24796592 BXGC0039966 dendrobine C16H25NO2 RYAHJFGVOCZDEI-UHFFFAOYSA-N CC(C1C2C(=O)OC1C1C3(C2CCC3CN1C)C)C InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3 263.19 566057 BXGC0039967 n.a C22H30O3 VVMIBRAYCQENEA-BHIFYINESA-N CC(=O)OC[C@]1(C)CCC[C@]2([C@@H]1CC(=O)c1c2ccc(c1)C(C)C)C InChI=1S/C22H30O3/c1-14(2)16-7-8-18-17(11-16)19(24)12-20-21(4,13-25-15(3)23)9-6-10-22(18,20)5/h7-8,11,14,20H,6,9-10,12-13H2,1-5H3/t20-,21+,22-/m1/s1 342.22 BXGC0039968 ponicidin C20H26O6 WHRDRHNMTIXZNY-UHFFFAOYSA-N C=C1C2CCC3C4(C1=O)C2OC1C23C(O)CCC(C2C(C4(O)O1)O)(C)C InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3 362.17 14564539 BXGC0039969 n.a C30H50O2 SUMUIPKPDFCHLW-LBYJDMNRSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22+,23+,24+,25-,27-,28-,29+,30+/m0/s1 442.38 BXGC0039970 n.a C23H24O7 MWJTZEZNHBWDNU-KRWDZBQOSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c2c1C[C@H](O2)C(O)(C)C)O)C InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)26)21(27)18-12-7-17(23(3,4)28)30-22(12)14(25)9-15(18)29-16/h5,8-9,17,24-26,28H,6-7H2,1-4H3/t17-/m0/s1 412.15 BXGC0039971 3',5,7-Trihydroxy-3,4',5',6-Tetramethoxyflavone C19H18O9 WTTGIVJDHDPLCL-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C19H18O9/c1-24-12-6-8(5-9(20)17(12)25-2)16-19(27-4)15(23)13-11(28-16)7-10(21)18(26-3)14(13)22/h5-7,20-22H,1-4H3 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,6-dimethoxychromen-4-one 390.1 44258045 CHEMBL3407749 BXGC0039972 n.a C32H50O14 RPQCAISSRKTLEA-INAFKCHASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@H]2[C@@H]3C[C@H](O[C@H]2O)C2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C32H50O14/c1-13-21(34)23(36)25(38)29(42-13)46-26-24(37)22(35)18(12-33)44-30(26)45-20-7-9-32(4)16-11-17(15-8-10-41-27(15)39)43-28(40)14(16)5-6-19(32)31(20,2)3/h8,13-14,16-26,28-30,33-38,40H,5-7,9-12H2,1-4H3/t13-,14+,16-,17-,18+,19-,20-,21-,22+,23+ 4-[(2S,4R,4aR,6aR,8S,10aR,10bS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-7,7,10a-trimethyl-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan 658.32 25158097 BXGC0039973 Evolitrine C13H11NO3 TWGHMXOYRUTQOL-UHFFFAOYSA-N COc1ccc2c(c1)nc1c(c2OC)cco1 InChI=1S/C13H11NO3/c1-15-8-3-4-9-11(7-8)14-13-10(5-6-17-13)12(9)16-2/h3-7H,1-2H3 4,7-dimethoxyfuro[2,3-b]quinoline 229.07 196980 CHEMBL401536 BXGC0039974 12-epi-Teucvin C19H20O5 XJRMFKRYVTYFPN-MBMAUGEUSA-N O=C1O[C@@H]2C3=C1CCC[C@@H]3[C@]1([C@@H](C2)C)C[C@@H](OC1=O)c1cocc1 InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13+,14+,15-,19-/m1/s1 328.13 11771798 BXGC0039975 Noraristolodione C17H11NO4 FPIKZASYTJSPJN-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3[nH]c(=O)c2=O InChI=1S/C17H11NO4/c1-22-16-12(19)7-10-13-11(18-17(21)15(10)20)6-8-4-2-3-5-9(8)14(13)16/h2-7,19H,1H3,(H,18,21) 293.07 10108434 CHEMBL390369 BXGC0039976 Ajugacumbin A C27H38O7 TWZAPYCYRPQAOD-CTGMRMAZSA-N C/C=C(/C(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CCCC12OC1)(C)CCC1=CC(=O)OC1)C)\C InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26?,27+/m1/s1 [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate 474.26 6442457 BXGC0039977 n.a C36H54O8 QGUSHQICDKNOPO-XOHJQHSKSA-N CC[C@H](CC(=O)O[C@@H]1C[C@H]2[C@@]([C@H]3[C@@]1(C)C1=C([C@@H](OC1=O)C)[C@@H](C3)OC(=O)C)(C)CC[C@H]1[C@]2(C)CCC[C@]1(C)CC)OC(=O)C InChI=1S/C36H54O8/c1-10-23(42-21(4)37)17-29(39)44-28-19-26-34(7)15-12-14-33(6,11-2)25(34)13-16-35(26,8)27-18-24(43-22(5)38)30-20(3)41-32(40)31(30)36(27,28)9/h20,23-28H,10-19H2,1-9H3/t20-,23+,24+,25+,26+,27-,28+,33-,34-,35+,36+/m0/s1 614.38 BXGC0039978 salicylaldoxime C7H7NO2 ORIHZIZPTZTNCU-VMPITWQZSA-N O/N=C/c1ccccc1O InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,9-10H/b8-5+ 137.05 135408751 BXGC0039979 2-(3,4-Dimethoxyphenyl)-N-Methylethanamine C11H17NO2 HNJWKRMESUMDQE-UHFFFAOYSA-N CNCCc1ccc(c(c1)OC)OC InChI=1S/C11H17NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8,12H,6-7H2,1-3H3 2-(3,4-dimethoxyphenyl)-N-methylethanamine 195.13 77039 CHEMBL1404381 BXGC0039980 3-Phenyl-1-(pyrrol-1-yl)propan-1-one C13H13NO NALOIBRUQZVZKV-UHFFFAOYSA-N O=C(n1cccc1)CCc1ccccc1 InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2 3-phenyl-1-pyrrol-1-ylpropan-1-one 199.1 11074385 BXGC0039981 n.a C13H21NO3 JDECRXOMHIGGFQ-CYBMUJFWSA-N CO[C@@H](c1ccc(c(c1)OC)OC)CN(C)C InChI=1S/C13H21NO3/c1-14(2)9-13(17-5)10-6-7-11(15-3)12(8-10)16-4/h6-8,13H,9H2,1-5H3/t13-/m1/s1 239.15 BXGC0039982 actein C37H56O11 NEWMWGLPJQHSSQ-VRNHVFNGSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC3(OC1C2)OC(C1(C3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20?,21+,22+,23+,24-,25+,26+,27-,28 676.38 21594792 BXGC0039983 Umbroside C25H32O11 WGTYXIDAEFJHPD-JORXNSFBSA-N OCCCc1cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)[C@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O InChI=1S/C25H32O11/c1-33-17-9-13(4-5-16(17)29)23-15(10-27)14-7-12(3-2-6-26)8-18(24(14)36-23)34-25-22(32)21(31)20(30)19(11-28)35-25/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3/t15-,19+,20+,21-,22+,23-,25+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 508.19 11972294 BXGC0039984 Rengyoside B C14H24O8 BCPZXYWRQMEQAG-UJPOAAIJSA-N OC[C@H]1O[C@@H](OCCC2(O)CCC(=O)CC2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H24O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h9-13,15,17-20H,1-7H2/t9-,10-,11+,12-,13-/m1/s1 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one 320.15 11045420 BXGC0039985 degalactotigonin C50H82O22 BJNQXJIQCPPOHN-OKQCIKBRSA-N OCC1OC(O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)O)O InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-4 1034.53 54608921 BXGC0039986 Geniconitine C32H45NO8 UMENAUZJFSIIHX-QXBSOJDVSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](O)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccc(cc2)OC)[C@H](C1)OC)O)OC InChI=1S/C32H45NO8/c1-6-33-15-30(16-37-2)12-11-22(40-5)32-20-13-19-21(39-4)14-31(36,24(28(32)33)25(34)27(30)32)23(20)26(19)41-29(35)17-7-9-18(38-3)10-8-17/h7-10,19-28,34,36H,6,11-16H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-,28-,30+,31-,32+/m1/s1 571.31 101939159 BXGC0039987 n.a C30H24O10 BJWGCWHLADXFNM-RRDZNQRYSA-N O=C(OC1=C(c2ccc(cc2)O)C(=O)C(=C(C1=O)c1ccc(cc1)O)OC(=O)/C=C\[C@@H]1O[C@H]1C)/C=C\[C@@H]1O[C@H]1C InChI=1S/C30H24O10/c1-15-21(37-15)11-13-23(33)39-29-25(17-3-7-19(31)8-4-17)28(36)30(40-24(34)14-12-22-16(2)38-22)26(27(29)35)18-5-9-20(32)10-6-18/h3-16,21-22,31-32H,1-2H3/b13-11-,14-12-/t15-,16-,21-,22-/m0/s1 544.14 BXGC0039988 Taxuspinanane G C37H46O11 DACUFYMHAPJQQB-GQTQCUQQSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](CC([C@H]2O)C1(C)C)OC(=O)C)C InChI=1S/C37H46O11/c1-19-28(48-30(42)16-15-25-13-11-10-12-14-25)18-29(45-22(4)39)37(9)31(19)33(43)26-17-27(44-21(3)38)20(2)32(36(26,7)8)34(46-23(5)40)35(37)47-24(6)41/h10-16,26-29,31,33-35,43H,1,17-18H2,2-9H3/b16-15+/t26?,27-,28-,29-,31-,33+,34+,35-,37+/m 666.3 5321738 BXGC0039989 allethrolone C9H12O2 KZYVOZABVXLALY-UHFFFAOYSA-N C=CCC1=C(C)C(CC1=O)O InChI=1S/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3 4-hydroxy-3-methyl-2-prop-2-enylcyclopent-2-en-1-one 152.08 11083 BXGC0039990 garcinielliptone HF C25H38O8 GJAHRUVUNWAUBO-QDRGSXSYSA-N CC(=CC[C@]12C[C@H](O)C(C)(C)O[C@H](C[C@](C2=O)(C(=O)C(=C1O)C(=O)C(C)C)O)C(O)(C)C)C InChI=1S/C25H38O8/c1-13(2)9-10-24-11-15(26)23(7,8)33-16(22(5,6)31)12-25(32,21(24)30)20(29)17(19(24)28)18(27)14(3)4/h9,14-16,26,28,31-32H,10-12H2,1-8H3/t15-,16+,24-,25+/m0/s1 (1S,3S,6R,8S)-3,8,11-trihydroxy-6-(2-hydroxypropan-2-yl)-4,4-dimethyl-1-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxabicyclo[6.3.1]dodec-10-ene-9,12-dione 466.26 24799155 CHEMBL437028 BXGC0039991 Phorbol ester C36H56O8 PHEDXBVPIONUQT-LQLWEASQSA-N CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 616.4 122634 BXGC0039992 Cyperaquinone C14H10O4 KFMPVUGBZZOSGH-UHFFFAOYSA-N CC(=C)c1cc2c(o1)C(=O)c1c(C2=O)c(C)co1 InChI=1S/C14H10O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h4-5H,1H2,2-3H3 5-methyl-2-prop-1-en-2-ylfuro[3,2-f][1]benzofuran-4,8-dione 242.06 117898 BXGC0039993 (2E,7Z)-N-Isobutyl-2,7-tridecadiene-10,12-diynamide C17H23NO AUFSPNOHXVRCBY-NRSBDZSJSA-N C#CC#CC/C=C\CCC/C=C/C(=NCC(C)C)O InChI=1S/C17H23NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(19)18-15-16(2)3/h1,8-9,13-14,16H,7,10-12,15H2,2-3H3,(H,18,19)/b9-8-,14-13+ (2E,7Z)-N-(2-methylpropyl)trideca-2,7-dien-10,12-diynamide 257.18 15609892 BXGC0039994 1(7)-p-Menthene C10H18 CEWQMRMCIKPUIK-UHFFFAOYSA-N CC(C1CCC(=C)CC1)C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h8,10H,3-7H2,1-2H3 1-methylidene-4-propan-2-ylcyclohexane 138.14 517973 BXGC0039995 fukanefuromarin F C25H28O5 VQRPFWMTIIMDKU-PCHPTOQVSA-N COc1ccc2c(c1)oc(=O)c1c2O[C@@H]([C@]1(C)CC/C=C(/Cc1occ(c1)C)\C)C InChI=1S/C25H28O5/c1-15(11-19-12-16(2)14-28-19)7-6-10-25(4)17(3)29-23-20-9-8-18(27-5)13-21(20)30-24(26)22(23)25/h7-9,12-14,17H,6,10-11H2,1-5H3/b15-7+/t17-,25+/m1/s1 (2R,3R)-7-methoxy-2,3-dimethyl-3-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]-2H-furo[3,2-c]chromen-4-one 408.19 70697748 BXGC0039996 Delcosine C24H39NO7 BMZNJVXOLCBDPZ-NHEWHGGJSA-N COC[C@]12CCC(C34[C@@H]2[C@H](OC)[C@@]([C@@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@H](C2O)[C@H](C1)OC)O)O InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13+,14-,15?,16+,17?,18+,19-,20+,21-,22+,23?,24-/m0/s1 453.27 54607994 BXGC0039997 6-Methyloctadecane C19H40 MMQAZWNADBJFCD-UHFFFAOYSA-N CCCCCCCCCCCCC(CCCCC)C InChI=1S/C19H40/c1-4-6-8-9-10-11-12-13-14-16-18-19(3)17-15-7-5-2/h19H,4-18H2,1-3H3 6-methyloctadecane 268.31 93065 BXGC0039998 Polygalacin D C57H92O27 BDCUGHMNUOTFKX-PHYLLUBPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O) InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30 [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihy 1208.58 102004664 BXGC0039999 n.a C19H30O4 SFVKIBXLXDDNLX-YLSUBBDXSA-N O[C@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@H]2O)C)O)C InChI=1S/C19H30O4/c1-18-6-5-11(20)7-10(18)8-13(21)16-12-3-4-15(23)19(12,2)9-14(22)17(16)18/h10-13,15-17,20-21,23H,3-9H2,1-2H3/t10-,11+,12+,13+,15-,16-,17+,18+,19+/m1/s1 322.21 BXGC0040000 Ascleposide E C19H32O8 FUGMJWOONJABQQ-UBHNRPOQSA-N OC[C@H]1O[C@@H](O[C@@H]2CC3(C)OCC(C2)([C@H]3CCC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10(21)4-5-13-18(2)6-11(7-19(13,3)25-9-18)26-17-16(24)15(23)14(22)12(8-20)27-17/h11-17,20,22-24H,4-9H2,1-3H3/t11-,12+,13+,14+,15-,16+,17+,18?,19?/m0/s1 4-[(3S,8R)-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-one 388.21 102004450 BXGC0040001 2-(4-Hydroxyphenyl)-4-oxo-5-hydroxy-4H-1-benzopyran-7-yl 2-O-(2-O-(beta-D-glucopyranosyl)-6-O-acetyl-beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C41H52O25 IGEMAARQFGMGBZ-OTGHDJAGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc(O)c5c(c4)oc(cc5=O)c4ccc(cc4)O)O[C@@H]([C@H]([C@@H]3O)O)CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@@H]([C@H]([C@@H]2O)O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H52O25/c1-13-26(47)30(51)34(55)38(59-13)58-12-24-29(50)32(53)36(40(63-24)60-17-7-18(45)25-19(46)9-20(61-21(25)8-17)15-3-5-16(44)6-4-15)66-41-37(33(54)28(49)23(64-41)11-57-14(2)43)65-39-35(56)31(52)27(48)22(10-42)62-39/h3-9,13,22-24,26-42,44-45 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) 944.28 71720749 CHEMBL2336744 BXGC0040002 n.a C23H24O12 YAQQPPTURCVOJI-XOJJGSGWSA-N COc1cc(/C=C/c2ccc(cc2)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)oc(=O)c1 InChI=1S/C23H24O12/c1-31-15-8-14(33-19(27)9-15)7-4-12-2-5-13(6-3-12)34-23-22(30)21(29)20(28)16(35-23)11-32-18(26)10-17(24)25/h2-9,16,20-23,28-30H,10-11H2,1H3,(H,24,25)/b7-4+/t16-,20-,21+,22-,23-/m1/s1 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-2-(4-methoxy-6-oxopyran-2-yl)ethenyl]phenoxy]oxan-2-yl]methoxy]propanoic acid 492.13 72697729 CHEMBL2442454 BXGC0040003 (2R,3E,8E,11R)-4,14,15,15-Tetramethyl-8-(acetoxymethyl)bicyclo[9.3.1]pentadeca-1(14),3,8-triene-2beta,3,5beta,7alpha,10alpha,13alpha-hexol 2,3,5,10,13-pentaacetate 7-[(2R,3S)-2-hydroxy-3-(dimethylamino)-3-phenylpropionate] C43H57NO15 HECZDVAZGHHUKK-ZABKVODASA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(\[C@H](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)N(C)C)O)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C InChI=1S/C43H57NO15/c1-22-33(54-25(4)46)19-32-36(56-27(6)48)18-31(21-53-24(3)45)35(59-42(52)39(51)38(44(11)12)30-16-14-13-15-17-30)20-34(55-26(5)47)23(2)40(57-28(7)49)41(58-29(8)50)37(22)43(32,9)10/h13-18,32-36,38-39,41,51H,19-21H2,1-12H3/b31-18+,40-23+/t [(1R,2S,3E,5S,7S,8E,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate 827.37 100931295 BXGC0040004 CALANHYDROQUINONE A C16H16O5 HUXUPTMINAVZIB-UHFFFAOYSA-N COc1c(O)c(OC)cc2c1c1c(O)ccc(c1CC2)O InChI=1S/C16H16O5/c1-20-12-7-8-3-4-9-10(17)5-6-11(18)14(9)13(8)16(21-2)15(12)19/h5-7,17-19H,3-4H2,1-2H3 288.1 25243532 CHEMBL539644 BXGC0040005 n.a C16H14N2O3 JWCNEMSVILJYCU-HUUCEWRRSA-N CO[C@H]1[C@@H](OC)C(=O)n2c3c1nccc3c1c2cccc1 InChI=1S/C16H14N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8,14-15H,1-2H3/t14-,15-/m1/s1 282.1 BXGC0040006 schizolaenone B C30H36O6 LFIGQOMCYZOIQK-XBPZWBIKSA-N C/C(=C\Cc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)/CCC=C(C)C InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-11-20-13-21(14-25(33)29(20)34)26-16-24(32)28-27(36-26)15-23(31)22(30(28)35)12-9-18(3)4/h7,9-10,13-15,26,31,33-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/m0/s1 492.25 11466031 CHEMBL479869 BXGC0040007 lyxose C5H10O5 SRBFZHDQGSBBOR-AGQMPKSLSA-N O[C@@H]1COC([C@H]([C@H]1O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 (3S,4S,5R)-oxane-2,3,4,5-tetrol 150.05 439240 CHEMBL1222248 BXGC0040008 mallotophilippen E C30H34O6 SEHURCMYIALHJN-JLHYYAGUSA-N CC(=CCc1c(O)c(C(=O)/C=C/c2ccc(c(c2)O)O)c2c(c1O)C=CC(O2)(C)CCC=C(C)C)C InChI=1S/C30H34O6/c1-18(2)7-6-15-30(5)16-14-22-27(34)21(11-8-19(3)4)28(35)26(29(22)36-30)24(32)13-10-20-9-12-23(31)25(33)17-20/h7-10,12-14,16-17,31,33-35H,6,11,15H2,1-5H3/b13-10+ (E)-1-[5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one 490.24 10458296 BXGC0040009 2-TRIDECENAL C13H24O VMUNAKQXJLHODT-VAWYXSNFSA-N CCCCCCCCCC/C=C/C=O InChI=1S/C13H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-13H,2-10H2,1H3/b12-11+ (E)-tridec-2-enal 196.18 5283363 CHEMBL1995395 BXGC0040010 2,3,4-TRIMETHOXYBENZOIC ACID C10H12O5 HZNQSWJZTWOTKM-UHFFFAOYSA-N COc1ccc(c(c1OC)OC)C(=O)O InChI=1S/C10H12O5/c1-13-7-5-4-6(10(11)12)8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) 2,3,4-trimethoxybenzoic acid 212.07 11308 BXGC0040011 NIGAKILACTONE H C22H32O8 WTMHOKZZJFYIGE-XYAGWBGBSA-N COC1=CC(C)C2[C@@](C1=O)(C)C1C(O)[C@@H](OC)[C@@]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)(C)O InChI=1S/C22H32O8/c1-10-7-12(28-5)17(25)19(2)11(10)8-13-20(3)16(19)15(24)18(29-6)21(4,26)22(20,27)9-14(23)30-13/h7,10-11,13,15-16,18,24,26-27H,8-9H2,1-6H3/t10?,11?,13-,15?,16?,18-,19+,20-,21-,22+/m1/s1 424.21 5320152 BXGC0040012 ardisin C20H32O2 AAFWHAONVYRTMW-SREVYHEPSA-N CCCC/C=C\CCCCCCCc1cc(O)c(c(c1)O)C InChI=1S/C20H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-15-19(21)17(2)20(22)16-18/h6-7,15-16,21-22H,3-5,8-14H2,1-2H3/b7-6- 2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol 304.24 6440454 BXGC0040013 Isorhamnetin 3-O-arabinofuranoside C21H20O11 OOZLPFOTSYKMTJ-USOFNBIVSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)OC)O InChI=1S/C21H20O11/c1-29-12-4-8(2-3-10(12)24)19-20(32-21-18(28)16(26)14(7-22)31-21)17(27)15-11(25)5-9(23)6-13(15)30-19/h2-6,14,16,18,21-26,28H,7H2,1H3/t14-,16-,18+,21-/m0/s1 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 448.1 5318641 BXGC0040014 n.a C36H56O10 YINSJSDSZOATAN-QVMLAQQKSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H](C3=C3[C@](CC2)(C)[C@]2(C)CC[C@H]4[C@]([C@H]2C=C3)(C)C[C@H]([C@@H]([C@@]4(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7-8,18-19,21-24,26-30,37-43H,9-17H2,1-6H3/t18-,19+,21-,22-,23+,24-,26-,27+,28-,29+,30+, 648.39 BXGC0040015 Cephalanone F C15H12O6 KNXAGUANLPVZSV-UHFFFAOYSA-N Cc1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1C(=O)O InChI=1S/C15H12O6/c1-7-5-10(17)13(11(18)6-7)14(19)12-8(15(20)21)3-2-4-9(12)16/h2-6,16-18H,1H3,(H,20,21) 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxybenzoic acid 288.06 74015882 BXGC0040016 n.a C21H31NO3 TYWMYARFUPLAIL-YMAXNEOZSA-N O=C1[C@H]2CCC3(C1O)[C@@H](C2)[C@@]12CCC[C@]([C@H]2CC3)(CN2C1OCC2)C InChI=1S/C21H31NO3/c1-19-5-2-6-21(18-22(12-19)9-10-25-18)14(19)4-8-20-7-3-13(11-15(20)21)16(23)17(20)24/h13-15,17-18,24H,2-12H2,1H3/t13-,14+,15+,17?,18?,19-,20?,21-/m0/s1 345.23 BXGC0040017 n.a C22H28O11S IXVZNUAYRSMEGL-GLJUWKHASA-M CO[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1COS(=O)(=O)O)c1cc(OC)c(c(c1)OC)[O-])OC)O InChI=1S/C22H28O11S/c1-28-14-6-12-9-17(31-4)21(24)22(32-5)19(12)18(13(14)10-33-34(25,26)27)11-7-15(29-2)20(23)16(8-11)30-3/h7-9,13-14,18,23-24H,6,10H2,1-5H3,(H,25,26,27)/p-1/t13-,14+,18+/m1/s1 499.13 BXGC0040018 Formic acid (S)-3,7-dimethyl-6-octenyl ester C11H20O2 DZNVIZQPWLDQHI-NSHDSACASA-N O=COCC[C@H](CCC=C(C)C)C InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3/t11-/m0/s1 [(3S)-3,7-dimethyloct-6-enyl] formate 184.15 24884267 BXGC0040019 2-Methoxy-5-(3,4,5-Trimethoxyphenethyl)Phenol C18H22O5 UXDFUVFNIAJEGM-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)OC)cc(c1OC)OC InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol 318.15 356759 50005478 CHEMBL10557 BXGC0040020 n.a C30H28O9 BVSNESWHJAEVAI-OAQYLSRUSA-N Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)c(Cc1c(O)c(C)c(c(c1O)C(=O)C)O)c1c(c2O)C=CC(O1)(C)C InChI=1S/C30H28O9/c1-13-24(34)18(27(37)22(14(2)31)25(13)35)11-19-28-17(9-10-30(3,4)39-28)26(36)23-20(33)12-21(38-29(19)23)15-5-7-16(32)8-6-15/h5-10,21,32,34-37H,11-12H2,1-4H3/t21-/m1/s1 532.17 BXGC0040021 Aconitine C34H47NO11 XFSBVAOIAHNAPC-NVPFWRPTSA-N COC[C@@]12CN(CC)[C@H]3[C@]4(C2[C@@H](OC)[C@@H]3[C@@]2(C3C4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)C(C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21?,22?,23+,24+,25?,26-,27+,28-,29+,3 645.31 6708463 BXGC0040022 n.a C47H74O17 KWZSMZJAHIHRRT-GHWJIYAISA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4([C@@]5([C@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O17/c1-22(49)58-28-20-57-40(36(60-24(3)51)35(28)59-23(2)50)63-30-12-14-47-21-46(47)16-15-43(8)37(45(10)13-11-31(64-45)42(6,7)56)25(52)18-44(43,9)29(46)17-26(38(47)41(30,4)5)61-39-34(55)33(54)32(53)27(19-48)62-39/h25-40,48,52-56H,11-21H2,1-1 910.49 BXGC0040023 16alpha-hydroxyasclepin C31H42O11 WUKLZVMMOYZVQR-MVELXVHSSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)O)C)O[C@@H](C[C@@H]4OC(=O)C)C InChI=1S/C31H42O11/c1-15-8-24(40-16(2)33)31(37)27(39-15)41-22-10-18-4-5-20-19(29(18,14-32)12-23(22)42-31)6-7-28(3)26(17-9-25(35)38-13-17)21(34)11-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28-,29- 590.27 44573472 CHEMBL471686 BXGC0040024 Dihydroconkuressine C24H42N2 ZUKZAQFFEBCYLE-HMSQGDENSA-N CN([C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C)C InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17-,18+,19+,20+,21-,22-,23-,24-/m0/s1 358.33 102093823 BXGC0040025 eupatoriopicrine C20H26O6 VWJYWGYJIDQUEG-DKDOXNMLSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)\CO InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1 [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate 362.17 5281461 CHEMBL490011 BXGC0040026 3-(3-Methyl-1,3-butadienyl)-4-methoxy-9-methyl-11-hydroxy-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one C21H20O5 XBAIUNZIMJALOJ-AATRIKPKSA-N COc1c(/C=C/C(=C)C)ccc2c1C(=O)OCc1c(O2)c(O)cc(c1)C InChI=1S/C21H20O5/c1-12(2)5-6-14-7-8-17-18(20(14)24-4)21(23)25-11-15-9-13(3)10-16(22)19(15)26-17/h5-10,22H,1,11H2,2-4H3/b6-5+ 6-hydroxy-1-methoxy-8-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]-10H-benzo[b][1,5]benzodioxocin-12-one 352.13 71451577 CHEMBL2164945 BXGC0040027 mesembrine C17H23NO3 DAHIQPJTGIHDGO-UHFFFAOYSA-N COc1ccc(cc1OC)C12CCC(=O)CC2N(CC1)C InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one 289.17 499683 BXGC0040028 Niazinin C15H21NO6S ZOIAMMQYAZSWRX-CNJBRALLSA-N COC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)S InChI=1S/C15H21NO6S/c1-8-11(17)12(18)13(19)14(21-8)22-10-5-3-9(4-6-10)7-16-15(23)20-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,23)/t8-,11-,12+,13+,14-/m0/s1 O-methyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate 343.11 10088810 CHEMBL1223972 BXGC0040029 CYNAURICUOSIDE A C64H96O24 RIRMNTGEIZQKRB-WEBYPEBWSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](C InChI=1S/C64H96O24/c1-32-55(85-49-27-41(75-9)56(33(2)79-49)86-50-28-42(76-10)57(34(3)80-50)87-51-29-43(77-11)58(35(4)81-51)88-59-54(70)53(69)52(68)44(31-65)83-59)40(74-8)26-48(78-32)82-39-20-21-60(6)38(25-39)19-22-63(72)45(60)30-46(84-47(67)18-17-37-15-13 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 1248.63 57336794 BXGC0040030 anthranil C7H5NO FZKCAHQKNJXICB-UHFFFAOYSA-N c1ccc2c(c1)noc2 InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H 2,1-benzoxazole 119.04 67498 CHEMBL508432 BXGC0040031 4-hydroxybenzoic acid C7H6O3 FJKROLUGYXJWQN-UHFFFAOYSA-M OC(=O)c1ccc(cc1)[O-] InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 4-carboxyphenolate 137.02 54675830 50340074 BXGC0040032 Bruceajavanone C C38H56O9 OGYGNDBOJQVAPL-VVONOSKQSA-N CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](OC(=O)/C(=C/C)/C)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](O)CC(=O)C2(C)C)[C@@H]1OC1(C)C InChI=1S/C38H56O9/c1-12-19(2)32(42)45-24-18-36(8)22(21-15-23(46-33(21)43-11)31-35(6,7)47-31)13-14-25(36)38(10)29(44-20(3)39)16-26-34(4,5)27(40)17-28(41)37(26,9)30(24)38/h12,14,21-24,26,28-31,33,41H,13,15-18H2,1-11H3/b19-12+/t21-,22-,23-,24+,26-,28-,29+,30 [(1S,5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate 656.39 44582341 CHEMBL503198 BXGC0040033 capparoside A C18H26O12 OKPPXQRFPBRCGR-LRVDSYOPSA-N COc1cc(O)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O12/c1-26-10-4-7(19)2-3-9(10)29-18-16(25)14(23)13(22)11(30-18)6-28-17-15(24)12(21)8(20)5-27-17/h2-4,8,11-25H,5-6H2,1H3/t8-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 434.14 44606077 CHEMBL1089384 BXGC0040034 mitraphylline C21H24N2O4 JMIAZDVHNCCPDM-DAFCLMLCSA-N COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=Nc1c2cccc1)O)C InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1 methyl (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 368.17 94160 CHEMBL2135897 BXGC0040035 Gesneroidin D C28H38O9 FOVABTAYMLCRNI-CNEKVFIFSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CC[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)OC(=O)C)[C@@H](C2=C)OC(=O)C InChI=1S/C28H38O9/c1-13-18-11-19(34-14(2)29)22-27(8)10-9-20(35-15(3)30)26(6,7)23(27)21(33)25(37-17(5)32)28(22,12-18)24(13)36-16(4)31/h18-20,22-25H,1,9-12H2,2-8H3/t18-,19+,20+,22+,23-,24-,25+,27+,28+/m1/s1 518.25 10839642 BXGC0040036 3-prenylindole C13H15N ASADUZQNSFEIFO-UHFFFAOYSA-N CC(=CCc1c[nH]c2c1cccc2)C InChI=1S/C13H15N/c1-10(2)7-8-11-9-14-13-6-4-3-5-12(11)13/h3-7,9,14H,8H2,1-2H3 3-(3-methylbut-2-enyl)-1H-indole 185.12 10867041 CHEMBL508951 BXGC0040037 9-eicosene C20H40 UVLKUUBSZXVVDZ-HTXNQAPBSA-N CCCCCCCCCC/C=C/CCCCCCCC InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20H2,1-2H3/b19-17+ (E)-icos-9-ene 280.31 5365037 BXGC0040038 Melanins C18H10N2O4 XUMBMVFBXHLACL-UHFFFAOYSA-N Cc1c2[nH]cc3c2c(c(=O)c1=O)c1c[nH]c2c1c3c(=O)c(=O)c2C InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3 318.06 6325610 CHEMBL4283875 BXGC0040039 Peonin C28H32O16 IPVSUYLZIAYTOK-PPOCMUPWSA-O OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(CO)[C@H](C(C2O)O)O)c([o+]3)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18?,19?,20-,21-,22+,23?,24?,25?,27-,28-/m1/s1 (2S,4S,5S)-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 626.18 44256843 BXGC0040040 Aciphyllene C15H24 YIWKBKBHKZAWQV-UHFFFAOYSA-N CC(=C)C1CCC(C2C(=C(C)CC2)C1)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11,13-14H,1,5-9H2,2-4H3 3,8-dimethyl-5-prop-1-en-2-yl-1,2,4,5,6,7,8,8a-octahydroazulene 204.19 565709 BXGC0040041 n.a C30H40O4 CDBDDJJFIHXISK-YVJGJRSISA-N O[C@@H]1C2=C3C(=C(C(C)C)C(=O)C(=C3[C@@]3([C@H]1C(C)(C)CCC3)C)O)[C@]1(C2=O)CC[C@@]2([C@H]1C2)C(C)C InChI=1S/C30H40O4/c1-14(2)17-20-18-19(26(34)30(20)12-11-29(15(3)4)13-16(29)30)23(32)25-27(5,6)9-8-10-28(25,7)21(18)24(33)22(17)31/h14-16,23,25,32-33H,8-13H2,1-7H3/t16-,23-,25-,28-,29+,30+/m1/s1 464.29 BXGC0040042 Warfarin C19H16O4 PJVWKTKQMONHTI-UHFFFAOYSA-N CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1 InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one 308.1 54678486 DB00682 50343352 CHEMBL1464 BXGC0040043 n.a C19H30O4 IQWPIVUYONOUOY-OSFBZOPBSA-N O[C@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@@H](C2)O)C)O)C InChI=1S/C19H30O4/c1-18-8-12(21)7-13(18)16-14(22)6-10-5-11(20)3-4-19(10,2)17(16)15(23)9-18/h10-14,16-17,20-22H,3-9H2,1-2H3/t10-,11+,12+,13+,14+,16-,17+,18+,19+/m1/s1 (3S,5R,7S,8S,9S,10S,13S,14S,16S)-3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one 322.21 BXGC0040044 lecheronol A C20H30O3 IPYRFKXBXYDQIC-SIXJKMNBSA-N C=C[C@@]1(C)C=C2CC[C@@H]3[C@@]([C@H]2C[C@H]1O)(C)[C@H](O)CC(=O)C3(C)C InChI=1S/C20H30O3/c1-6-19(4)11-12-7-8-14-18(2,3)15(21)10-17(23)20(14,5)13(12)9-16(19)22/h6,11,13-14,16-17,22-23H,1,7-10H2,2-5H3/t13-,14-,16+,17+,19-,20-/m0/s1 (4R,4aS,4bS,6R,7S,10aR)-7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one 318.22 10018804 CHEMBL466163 BXGC0040045 Beesioside J C39H62O12 AOEKSLVHJZEURZ-QSXLLLIGSA-N OC[C@@]12CC[C@@]34[C@H]([C@]2(C)[C@H]([C@@H]([C@@H]1[C@]1(C)CCC(O1)C(O)(C)C)OC(=O)C)OC(=O)C)CC[C@@H]1[C@]4(C3)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H62O12/c1-20(41)48-29-30(35(7)13-11-26(51-35)34(5,6)46)39(19-40)16-15-38-18-37(38)14-12-25(50-32-28(45)27(44)22(43)17-47-32)33(3,4)23(37)9-10-24(38)36(39,8)31(29)49-21(2)42/h22-32,40,43-46H,9-19H2,1-8H3/t22-,23+,24+,25+,26?,27+,28-,29-,30-,31+ 722.42 11007072 BXGC0040046 Holarrhenine C24H40N2O QESDNCVYXJTJRY-WIBJFBHTSA-N CN([C@H]1CC[C@]2(C(=CCC3C2C[C@@H](O)[C@]24C3CC[C@@H]4C(N(C2)C)C)C1)C)C InChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15?,17-,18?,19+,20?,21?,22+,23-,24+/m0/s1 372.31 5318070 BXGC0040047 n.a C35H41NO14 LISNXLPORWEKGF-GCLWJJCMSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)/C=C/c1ccc(c(c1)OC)O)C(=O)OC)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H41NO14/c1-4-19-21(22(33(45)47-3)16-48-34(19)50-35-32(44)31(43)30(42)28(15-37)49-35)13-23-20-14-26(40)25(39)12-18(20)9-10-36(23)29(41)8-6-17-5-7-24(38)27(11-17)46-2/h4-8,11-12,14,16,19,21,23,28,30-32,34-35,37-40,42-44H,1,9-10,13,15H2,2-3H3/b8- 699.25 BXGC0040048 n.a C17H20ClNO4 NQUWKDORUOOTHV-LBPRGKRZSA-N COc1c2C[C@H](Cl)C(Oc2nc2c1ccc(c2OC)OC)(C)C InChI=1S/C17H20ClNO4/c1-17(2)12(18)8-10-14(21-4)9-6-7-11(20-3)15(22-5)13(9)19-16(10)23-17/h6-7,12H,8H2,1-5H3/t12-/m0/s1 337.11 BXGC0040049 Cularidine C19H21NO4 ITGZZZYNPULRNZ-UHFFFAOYSA-N COc1cc2Oc3c(O)ccc4c3C(Cc2cc1OC)N(C)CC4 InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-14(21)19-18(11)13(20)8-12-9-16(22-2)17(23-3)10-15(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3 327.15 3471670 BXGC0040050 Deacetoxyvinblastine C43H54N4O7 IUQXBNZTRXACHI-IVKXJRDDSA-N COc1cc2N[C@@H]3C4(c2cc1[C@]1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C[C@]3(O)C(=O)OC)(CC)C=CC1 InChI=1S/C43H54N4O7/c1-6-39-14-10-16-47-18-15-41(36(39)47)29-19-30(33(52-3)20-32(29)45-35(41)43(51,24-39)38(49)54-5)42(37(48)53-4)22-26-21-40(50,7-2)25-46(23-26)17-13-28-27-11-8-9-12-31(27)44-34(28)42/h8-12,14,19-20,26,35-36,44-45,50-51H,6-7,13,15-18,21-2 738.4 5316334 BXGC0040051 Gancaonin F C21H16O6 YURHIASRSSMERJ-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O)(C)C InChI=1S/C21H16O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-9,22H,1-3H3 364.09 5317482 BXGC0040052 n.a C12H14O2S AJETYWZVYZWNNH-OBOLIWSASA-N C/C=C\C#C/C(=C\C=C/C(=O)OC)/SC InChI=1S/C12H14O2S/c1-4-5-6-8-11(15-3)9-7-10-12(13)14-2/h4-5,7,9-10H,1-3H3/b5-4-,10-7-,11-9+ 222.07 BXGC0040053 (-)-roemeroline C18H17NO3 GSJMHLODFXWNEV-CQSZACIVSA-N CN1CCc2c3[C@H]1Cc1cc(O)ccc1c3c1c(c2)OCO1 InChI=1S/C18H17NO3/c1-19-5-4-10-8-15-18(22-9-21-15)17-13-3-2-12(20)6-11(13)7-14(19)16(10)17/h2-3,6,8,14,20H,4-5,7,9H2,1H3/t14-/m1/s1 295.12 15559920 CHEMBL499835 BXGC0040054 (4R,6beta)-1alpha-Methyl-4beta-isopropenyl-7-oxabicyclo[4.1.0]heptane C10H16O CCEFMUBVSUDRLG-UTLUCORTSA-N CC(=C)[C@@H]1CC[C@]2([C@H](C1)O2)C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane 152.12 98044326 BXGC0040055 n.a C30H50O BBJJEUBMZNMNTK-ZVWIDSQWSA-N O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(=C)C)C(C)C)C)C)C InChI=1S/C30H50O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h11,20-24,26-28,31H,1,8-10,12-18H2,2-7H3/t21-,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1 426.39 BXGC0040056 2,3,3-Trimethyl-1,4-pentadiene C8H14 OXYDHUPSYIQGAP-UHFFFAOYSA-N C=CC(C(=C)C)(C)C InChI=1S/C8H14/c1-6-8(4,5)7(2)3/h6H,1-2H2,3-5H3 2,3,3-trimethylpenta-1,4-diene 110.11 136569 BXGC0040057 ribose C5H10O5 HMFHBZSHGGEWLO-IESKFMFWSA-N OC[C@H]1O[13C@@H]([13C@@H]([C@@H]1O)O)O InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1/i4+1,5+1 (2S,3R,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol 150.05 11959768 BXGC0040058 Methyl 3,4,5-trimethoxybenzoate C11H14O5 KACHFMOHOPLTNX-UHFFFAOYSA-N COC(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C11H14O5/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6H,1-4H3 methyl 3,4,5-trimethoxybenzoate 226.08 15956 CHEMBL1651039 BXGC0040059 Sativanone C17H16O5 JOVYBWHPTQRVNZ-AWEZNQCLSA-N COc1cc(OC)ccc1[C@@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C17H16O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1 (3R)-3-(2,4-dimethoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one 300.1 5321142 CHEMBL2397752 BXGC0040060 Kushenol C C25H26O7 WAAPHYJTKSTXSX-CQSZACIVSA-N CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)O)O)C InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m1/s1 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chromen-4-one 438.17 5481237 BXGC0040061 beta-anhydroepidigitoxigenin C23H32O3 FXWZKNUSMJAEKJ-LZELGGJRSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C23H32O3/c1-22-9-7-16(24)12-15(22)3-4-17-19-6-5-18(14-11-21(25)26-13-14)23(19,2)10-8-20(17)22/h6,11,15-18,20,24H,3-5,7-10,12-13H2,1-2H3/t15-,16-,17-,18+,20-,22-,23+/m0/s1 3-[(3S,5S,8R,9S,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 356.24 10784500 BXGC0040062 Z-7-Tetradecenol C14H28O QXYAJPQXTGQWRU-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCO InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,15H,2-6,9-14H2,1H3/b8-7- (Z)-tetradec-7-en-1-ol 212.21 5362795 BXGC0040063 tricrocin C38H54O19 CZSBHMFVVLYIQQ-AKHSZGMMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)C([C@H](C2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+, 1-O-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[(2S,4S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,1 814.33 91746171 BXGC0040064 geniposide C17H24O10 IBFYXTRXDNAPMM-VWSFEJNESA-N OCC1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)OC)C([C@@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10?,11-,12-,13-,14?,16+,17+/m1/s1 methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 388.14 78358483 BXGC0040065 1-Phenyl-2-propyn-1-ol C9H8O UIGLAZDLBZDVBL-UHFFFAOYSA-N OC(c1ccccc1)C#C InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H 1-phenylprop-2-yn-1-ol 132.06 20155 CHEMBL2323854 BXGC0040066 Ergosta-6,22-diene-3beta,5alpha,8alpha-triol C28H46O3 UPJVQRZPXLZUET-KGHQQZOUSA-N O[C@H]1CC[C@]2([C@@](C1)(O)C=C[C@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O)C InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26,30)15-16-28(23,24)31/h7-8,15-16,18-24,29-31H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 (3S,5S,8S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,8-triol 430.34 15251535 CHEMBL464314 BXGC0040067 Propyl phenylacetate C11H14O2 GXXFZZLGPFNITM-UHFFFAOYSA-N CCCOC(=O)Cc1ccccc1 InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 propyl 2-phenylacetate 178.1 221641 BXGC0040068 n.a C28H42O RJJJGGWJMPYXMY-QRQATKAJSA-N CC([C@@H](CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C)C InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,17-20,24,26H,7-8,11-16H2,1-6H3/t19-,20-,24-,26+,27+,28-/m1/s1 394.32 BXGC0040069 (3R)-3abeta,4,5,5a,6,7,8,9,9abeta,9balpha-Decahydro-3alpha,5aalpha,9-trimethyl-6alpha,9beta-dihydroxynaphtho[1,2-b]furan-2(3H)-one C15H24O4 JZWIOLGEFWVOLI-XUUGXOGISA-N C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)CC[C@H]1O)C InChI=1S/C15H24O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h8-12,16,18H,4-7H2,1-3H3/t8-,9+,10-,11+,12-,14+,15-/m1/s1 (3R,3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one 268.17 14110909 BXGC0040070 Tanshindiol B C18H16O5 RTKDBIDPGKCZJS-KPZWWZAWSA-N O[C@H]1CCc2c([C@@]1(C)O)ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18+/m0/s1 (6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 312.1 5321620 50017291 CHEMBL3287733 BXGC0040071 n.a C38H48O6 GXYVUXJLRPVWEK-FBIDHVQTSA-N C/C(=C\C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)c3c([C@@](C1(C)C)(C2=O)CC=C(C)C)oc1c(c3=O)cc(c(c1)O)O)/CCC=C(C)C InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)13-14-26-21-37(17-15-23(3)4)33(42)31-32(41)27-19-28(39)29(40)20-30(27)44-34(31)38(35(37)43,36(26,8)9)18-16-24(5)6/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-13+/t26-,37+,38-/m1/s1 600.35 25209203 BXGC0040072 n.a C15H24O3 JYWBCQDZTOFWOI-YJNKXOJESA-N CC(=C1C[C@H]2[C@](CC1=O)(C)CC[C@H]([C@@]2(C)O)O)C InChI=1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13+,14+,15-/m0/s1 252.17 BXGC0040073 Cyanidin 3-laminaribioside C27H30O16 YXBNLEZVGITYGW-VVIARYNYSA-O OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)C(C([C@@H]1O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O)O InChI=1S/C27H30O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17?,18?,19-,20-,21?,22-,23?,25?,26+,27-/m1/s1 (2S,3R,5S)-2-[(2S,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 612.17 44256721 BXGC0040074 Isovaleroxy-hydroxy dihydrovaltrate C27H40O11 IYGGNHPGPBRZNF-UHFFFAOYSA-N CC(CC(=O)OC(C(=O)OCC1=COC(C2C1(O)CC(C12CO1)OC(=O)CC(C)C)OC(=O)C)C(C)C)C InChI=1S/C27H40O11/c1-14(2)8-20(29)37-19-10-26(32)18(12-34-25(36-17(7)28)23(26)27(19)13-35-27)11-33-24(31)22(16(5)6)38-21(30)9-15(3)4/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3 [1-acetyloxy-4a-hydroxy-6-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate 540.26 5318683 BXGC0040075 n.a C15H22O AMWACJANOINTHG-RNKJKDHYSA-N O=C1C[C@@H]2[C@H]([C@@]3(C1=CCC[C@H]3C)C)C2(C)C InChI=1S/C15H22O/c1-9-6-5-7-10-12(16)8-11-13(14(11,2)3)15(9,10)4/h7,9,11,13H,5-6,8H2,1-4H3/t9-,11-,13+,15+/m1/s1 218.17 BXGC0040076 Di-O-Methylcrenatin C15H22O9 RWIINOLFQCPJMH-VVSAWPALSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 346.13 10736338 CHEMBL1923074 BXGC0040077 Lepachol acetate C16H16O2 ABSPRNADVQNDOU-UHFFFAOYSA-N CC(=CCC1=C(C)C(=O)c2c(C1=O)cccc2)C InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3 2-methyl-3-(3-methylbut-2-enyl)naphthalene-1,4-dione 240.12 276204 CHEMBL1807061 BXGC0040078 BULBINELONESIDE C C28H24O12 AZYAWCYACHXAHP-UCKGPBDVSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)Oc1cc(O)c(c(c1C(=O)C)O)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O InChI=1S/C28H24O12/c1-9-6-13(31)21-22(23(34)11-4-3-5-12(30)19(11)26(21)37)17(9)20-14(32)7-16(18(10(2)29)25(20)36)40-28-27(38)24(35)15(33)8-39-28/h3-7,15,24,27-28,30-33,35-36,38H,8H2,1-2H3/t15-,24+,27-,28+/m1/s1 1-[3-acetyl-2,6-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione 552.13 11763372 CHEMBL456867 BXGC0040079 Gibberellin A20 C19H24O5 OXFPYCSNYOFUCH-LUGKBOQRSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCCC2(C)C(=O)O3 InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16?,17+,18+,19-/m1/s1 332.16 439635 BXGC0040080 4-hydroxy-2,3-dimethoxybenzaldehyde C9H10O4 YMWYSWXWDNMUIX-UHFFFAOYSA-N COc1c(C=O)ccc(c1OC)O InChI=1S/C9H10O4/c1-12-8-6(5-10)3-4-7(11)9(8)13-2/h3-5,11H,1-2H3 4-hydroxy-2,3-dimethoxybenzaldehyde 182.06 21954089 CHEMBL454267 BXGC0040081 n.a C20H26O3 PIUALDIRBIQPLO-RLYNXWNJSA-N O=C1O[C@H]2[C@@H]([C@H]1C)C(=O)C1=CC[C@H]3[C@@]([C@@H]1C2)(C)CC[C@H]1[C@]3(C)C1 InChI=1S/C20H26O3/c1-10-16-14(23-18(10)22)8-13-12(17(16)21)4-5-15-19(13,2)7-6-11-9-20(11,15)3/h4,10-11,13-16H,5-9H2,1-3H3/t10-,11-,13-,14-,15+,16-,19+,20+/m1/s1 314.19 44233421 BXGC0040082 n.a C27H35ClO9 XAEMEHFCJQEZSK-FDOOWIANSA-N CCC(=O)O[C@@H]1C=C[C@]2([C@H]([C@H]1C)[C@H](OC(=O)C)[C@@]1(O)[C@@H](OC(=O)[C@@H]1C)[C@H](C(=C)/C=C\[C@@H]2OC(=O)C)Cl)C InChI=1S/C27H35ClO9/c1-8-20(31)36-18-11-12-26(7)19(34-16(5)29)10-9-13(2)22(28)24-27(33,15(4)25(32)37-24)23(35-17(6)30)21(26)14(18)3/h9-12,14-15,18-19,21-24,33H,2,8H2,1,3-7H3/b10-9-/t14-,15-,18+,19-,21+,22-,23-,24-,26+,27+/m0/s1 538.2 21681095 BXGC0040083 Kanshone I C15H22O2 OAZXHCVVSKAMMX-UODPKLMKSA-N O=C1CC[C@H]([C@]2([C@H]1CC(=O)[C@@H]1[C@H]2C1(C)C)C)C InChI=1S/C15H22O2/c1-8-5-6-10(16)9-7-11(17)12-13(14(12,2)3)15(8,9)4/h8-9,12-13H,5-7H2,1-4H3/t8-,9+,12-,13+,15+/m1/s1 (1aR,3aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-3,3a,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2,4-dione 234.16 102496247 BXGC0040084 n.a C17H24O5 IQAWVYINTAIBSH-FKFQURJGSA-N C[C@H](C[C@@H](C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)O)OC(=O)C InChI=1S/C17H24O5/c1-9-7-16-14(11(3)17(20)22-16)6-5-13(9)15(19)8-10(2)21-12(4)18/h5,9-10,14-16,19H,3,6-8H2,1-2,4H3/t9-,10+,14+,15-,16-/m0/s1 308.16 BXGC0040085 Isoplagiochin D C28H24O4 ZVVCUSDMHMVYJD-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(c(c1)c1cc(CCc3ccc2c(O)c3)ccc1O)O InChI=1S/C28H24O4/c29-21-8-10-22-20(16-21)7-3-18-6-12-27(31)25(14-18)24-13-17(5-11-26(24)30)1-2-19-4-9-23(22)28(32)15-19/h4-6,8-16,29-32H,1-3,7H2 424.17 11732630 CHEMBL515207 BXGC0040086 EXCISANIN J C20H30O5 WXQUCBGDXVGUBN-IIRAHQKESA-N OC[C@@]12CCC[C@]([C@H]1C[C@H]([C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)O)(C)CO InChI=1S/C20H30O5/c1-11-12-4-5-13-19(10-22)7-3-6-18(2,9-21)14(19)8-15(23)20(13,16(11)24)17(12)25/h12-15,17,21-23,25H,1,3-10H2,2H3/t12-,13-,14+,15+,17+,18+,19+,20-/m0/s1 350.21 10405621 CHEMBL521087 BXGC0040087 Gypenoside XIX C54H92O23 FYSLAFXFNUDGGL-DFYXEWSASA-N OC/C(=C/CCC(C1CCC2(C1C(O)CC1C2(C)CCC2C1(C)CCC(C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)/C InChI=1S/C54H92O23/c1-23(19-55)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)24(2)71-46)25-11-16-53(7)33(25)26(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(2 (2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(E)-2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahyd 1108.6 11968559 BXGC0040088 chlorophyll b C55H71N4O6.Mg NSMUHPMZFPKNMZ-IOBBVUIDSA-M COC(=O)C1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3[n-]c(=CC4=NC(=C(CC)C4=CO)C=C4N=C2C(=C4C)C1=O)c(c3C)C=C.[Mg+2] InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,1 907.52 46173742 BXGC0040089 n.a C15H20O3 SGZIOSXTKWBXTJ-FFFUXKDYSA-N O=C1C=C2[C@@](O1)(O)[C@@H]1C[C@@H](C(=C)[C@](CC2)(C1)C)C InChI=1S/C15H20O3/c1-9-6-12-8-14(3,10(9)2)5-4-11-7-13(16)18-15(11,12)17/h7,9,12,17H,2,4-6,8H2,1,3H3/t9-,12+,14+,15-/m0/s1 248.14 10824450 BXGC0040090 Bussealin B C18H22O6 MFDOSUHLWKCGJQ-UHFFFAOYSA-N COc1cc(OC)c(cc1CCCc1ccc(c(c1O)O)OC)O InChI=1S/C18H22O6/c1-22-14-8-7-11(17(20)18(14)21)5-4-6-12-9-13(19)16(24-3)10-15(12)23-2/h7-10,19-21H,4-6H2,1-3H3 3-[3-(5-hydroxy-2,4-dimethoxyphenyl)propyl]-6-methoxybenzene-1,2-diol 334.14 50900235 CHEMBL1631156 BXGC0040091 Protogracillin C51H84O23 GMCGZPQYTRHQRU-DIRUUWFYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4C3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H] InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)7 1064.54 90659367 BXGC0040092 (5Alpha,8Alpha)-2-Oxo-1(10),3,7(11)-Guaiatrien-12,8-Olide C15H16O3 CTXCWPVELDJQRF-GWCFXTLKSA-N CC1=C2C[C@H]3C(=CC(=O)C3=C(C[C@@H]2OC1=O)C)C InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3/t10-,13-/m0/s1 (3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione 244.11 3013843 50259850 CHEMBL501260 BXGC0040093 1,7-Bis(3,4-Dihydroxyphenyl)-Hepta-4E,6E-Dien-3One C19H18O5 VJJPCEDEDJXHHK-ZPUQHVIOSA-N O=C(CCc1ccc(c(c1)O)O)/C=C/C=C/c1ccc(c(c1)O)O InChI=1S/C19H18O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h1-4,6-7,9-12,21-24H,5,8H2/b3-1+,4-2+ (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one 326.12 10426520 CHEMBL2346808 BXGC0040094 Curcumadiol C15H26O2 FNMDHMSGEIODFP-UHFFFAOYSA-N CC(C1=CCC(C2C(C1)C(C)(O)CC2)(C)O)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h5,10,12-13,16-17H,6-9H2,1-4H3 1,4-dimethyl-7-propan-2-yl-2,3,3a,5,8,8a-hexahydroazulene-1,4-diol 238.19 5316212 BXGC0040095 Korepimedoside C C41H52O21 DSBGQYHARXPXRK-XXJCEPRQSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O InChI=1S/C41H52O21/c1-15(2)6-11-20-22(57-39-31(51)29(49)26(46)23(13-42)58-39)12-21(45)25-28(48)37(35(60-36(20)25)18-7-9-19(54-5)10-8-18)61-41-33(53)38(34(16(3)55-41)56-17(4)44)62-40-32(52)30(50)27(47)24(14-43)59-40/h6-10,12,16,23-24,26-27,29-34,38-43,45-4 [(2S,3S,4S,5R,6S)-5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan- 880.3 5318835 BXGC0040096 Cyclohexane, (1-decylundecyl)- C27H54 ZSEPDKTYQJRZIS-UHFFFAOYSA-N CCCCCCCCCCC(C1CCCCC1)CCCCCCCCCC InChI=1S/C27H54/c1-3-5-7-9-11-13-15-18-22-26(27-24-20-17-21-25-27)23-19-16-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3 henicosan-11-ylcyclohexane 378.42 138812 BXGC0040097 Dihydroapofarnesol C14H26O SVHDKVPXRARVAO-UKTHLTGXSA-N OCC(CC/C=C(/CCC=C(C)C)\C)C InChI=1S/C14H26O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h7,9,14-15H,5-6,8,10-11H2,1-4H3/b13-9+ (5E)-2,6,10-trimethylundeca-5,9-dien-1-ol 210.2 6364638 BXGC0040098 n.a C31H46O6 GMPQFFRAVQYLDF-GLRLHDCPSA-N C[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]4([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C([C@H](OC1=O)C)[C@@H](C2)O)C)C[C@@H]4C)O InChI=1S/C31H46O6/c1-16-15-31(16)10-7-9-28(4)20(31)8-11-29(5)21(28)14-23(37-24(34)12-17(2)32)30(6)22(29)13-19(33)25-18(3)36-27(35)26(25)30/h16-23,32-33H,7-15H2,1-6H3/t16-,17-,18+,19+,20+,21+,22-,23-,28-,29+,30+,31-/m0/s1 514.33 BXGC0040099 (3E,7E)-2alpha,10beta,13alpha-Triacetoxy-5alpha,20-dihydroxy-3,8-seco-taxa-3,7,11-trien-9-one C26H36O9 LCNWHWQWDCQBSE-ZYZLPOQASA-N OC/C/1=C/[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](C(=O)/C(=C/C[C@@H]1O)/C)OC(=O)C)C InChI=1S/C26H36O9/c1-13-8-9-20(31)18(12-27)10-22(34-16(4)29)19-11-21(33-15(3)28)14(2)23(26(19,6)7)25(24(13)32)35-17(5)30/h8,10,19-22,25,27,31H,9,11-12H2,1-7H3/b13-8+,18-10-/t19-,20-,21-,22-,25+/m0/s1 [(1R,2S,3Z,5S,7E,10R,13S)-2,10-diacetyloxy-5-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-13-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate 492.24 10791301 BXGC0040100 n.a C27H38O4 LLWMPGSQZXZZAE-SUANYXMESA-N CC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CC[C@@H]2[C@@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C27H38O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,29H,7-12,14H2,1-6H3/t16-,19+,20-,21-,25-,26+,27-/m0/s1 426.28 BXGC0040101 Acutifolin C17H21NO4 BIJMYZRFCGRNCV-UHFFFAOYSA-N COc1c(CC(C(=C)C)O)c(=O)n(c2c1cccc2OC)C InChI=1S/C17H21NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,13,19H,1,9H2,2-5H3 3-(2-hydroxy-3-methylbut-3-enyl)-4,8-dimethoxy-1-methylquinolin-2-one 303.15 5316376 BXGC0040102 n.a C18H23N3S PGIRXIIXIDFXFM-CAPFRKAQSA-N SC(=N)N/N=C(/C12CC3CC(C2)CC(C1)C3)\c1ccccc1 InChI=1S/C18H23N3S/c19-17(22)21-20-16(15-4-2-1-3-5-15)18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14H,6-11H2,(H3,19,21,22)/b20-16+ [(Z)-[1-adamantyl(phenyl)methylidene]amino]thiourea 313.16 5337921 BXGC0040103 cycloastragenol C30H50O5 WENNXORDXYGDTP-UOUCMYEWSA-N O[C@H]1C[C@@]2([C@]([C@H]1[C@@]1(C)CC[C@H](O1)C(O)(C)C)(C)CC[C@@]13[C@H]2C[C@H](O)[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1 490.37 13943286 CHEMBL4171632 BXGC0040104 2,2,4-Trimethyl-7-(hydroxymethyl)-4beta,8beta-epoxy-1,2,3,3abeta,4,5,8,8abeta-octahydroazulene-6-carboxylic acid lactone C15H20O3 IEGUGMUAHGJATF-ZFVXVEAMSA-N O=C1OCC2=C1C[C@]1(C)O[C@H]2[C@H]2[C@@H]1CC(C2)(C)C InChI=1S/C15H20O3/c1-14(2)4-9-11(6-14)15(3)5-8-10(12(9)18-15)7-17-13(8)16/h9,11-12H,4-7H2,1-3H3/t9-,11+,12+,15+/m1/s1 248.14 15330797 BXGC0040105 n.a C35H60O6 NPJICTMALKLTFW-OIRPGMGKSA-N CC[C@@H](C(C)C)CC[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@]1(C)CC[C@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24+,25-,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+/m0/s1 576.44 BXGC0040106 3-hydroxydodecanoic acid C12H24O3 MUCMKTPAZLSKTL-UHFFFAOYSA-N CCCCCCCCCC(CC(=O)O)O InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15) 3-hydroxydodecanoic acid 216.17 94216 CHEMBL4288936 BXGC0040107 4-(5-Penta-1,3-Diynylthiophen-2-Yl)But-3-Yn-1-Ol C13H10OS DGRYPUZVMYTRRW-UHFFFAOYSA-N OCCC#Cc1ccc(s1)C#CC#CC InChI=1S/C13H10OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h9-10,14H,6,11H2,1H3 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol 214.05 14890287 CHEMBL2252904 BXGC0040108 diospyrol C22H18O4 ATGBDIJBTXFUFY-UHFFFAOYSA-N Cc1cc(O)c2c(c1)ccc(c2O)c1ccc2c(c1O)c(O)cc(c2)C InChI=1S/C22H18O4/c1-11-7-13-3-5-15(21(25)19(13)17(23)9-11)16-6-4-14-8-12(2)10-18(24)20(14)22(16)26/h3-10,23-26H,1-2H3 2-(1,8-dihydroxy-6-methylnaphthalen-2-yl)-6-methylnaphthalene-1,8-diol 346.12 28681 BXGC0040109 3,7-Dihydroxyflavone C15H10O4 UWQJWDYDYIJWKY-UHFFFAOYSA-N Oc1ccc2c(c1)oc(c(c2=O)O)c1ccccc1 InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H 3,7-dihydroxy-2-phenylchromen-4-one 254.06 5393152 HHF 26660 CHEMBL210276 BXGC0040110 Daphnetoxin C27H30O8 LGEROVMQYFTBDI-AURXWSPTSA-N OC[C@]12O[C@H]1C1C3O[C@@]4(OC1(C1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)C(C[C@@]3(O4)C(=C)C)C)c1ccccc1 InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15?,17?,18?,20?,21-,22+,23+,24-,25+,26?,27-/m0/s1 482.19 10073978 BXGC0040111 cimiside B C40H64O13 FQXVWSGUAKXSLO-WQYAHHOZSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)OC1CCC23C(C1(C)C)CCC1C3(C2)CC[C@]2([C@@]1(C)[C@@H](O)C13[C@@H]2[C@H](C)CC(O1)C(O3)C(O)(C)C)C InChI=1S/C40H64O13/c1-18-14-21-30(35(4,5)47)53-40(52-21)29(18)36(6)12-13-39-17-38(39)11-10-24(34(2,3)22(38)8-9-23(39)37(36,7)33(40)46)50-32-27(45)28(20(42)16-49-32)51-31-26(44)25(43)19(41)15-48-31/h18-33,41-47H,8-17H2,1-7H3/t18-,19-,20-,21?,22?,23?,24?,25 752.43 192606 BXGC0040112 n.a C15H19BrO NMLVDTALIABULP-XHDPSFHLSA-N BrC=C1CC[C@@]([C@H]1C)(C)c1ccc(cc1O)C InChI=1S/C15H19BrO/c1-10-4-5-13(14(17)8-10)15(3)7-6-12(9-16)11(15)2/h4-5,8-9,11,17H,6-7H2,1-3H3/t11-,15+/m0/s1 294.06 BXGC0040113 19-Debenzoyl-19-acetyltaxinine M C30H40O14 AGYBTECNNNRMEG-FOPMMUTESA-N OC[C@@]12[C@@H](OC(=O)C)C[C@@H](C(=C)[C@H]1[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)(C1(C)CO3)O)C)OC(=O)C InChI=1S/C30H40O14/c1-13-20(40-14(2)32)10-22(41-15(3)33)29(11-31)23(13)24(42-16(4)34)19-9-21(37)28(8)30(38,27(19,7)12-39-28)26(44-18(6)36)25(29)43-17(5)35/h19-20,22-26,31,38H,1,9-12H2,2-8H3/t19-,20-,22-,23-,24+,25-,26-,27?,28+,29+,30-/m0/s1 624.24 6325033 BXGC0040114 Acetylshikonin C18H18O6 WNFXUXZJJKTDOZ-OAHLLOKOSA-N CC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate 330.11 479501 CHEMBL403516 BXGC0040115 n.a C20H23NO3 SXXOTMYSPQSLRW-INIZCTEOSA-O COc1ccc2c(c1)c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 InChI=1S/C20H23NO3/c1-21(2)8-7-13-10-17(24-4)20(22)19-15-11-14(23-3)6-5-12(15)9-16(21)18(13)19/h5-6,10-11,16H,7-9H2,1-4H3/p+1/t16-/m0/s1 326.18 BXGC0040116 Tomenin C17H20O10 DHNNEMKGTXETQO-HFVZKWEFSA-N OC[C@H]1O[C@@H](Oc2c(OC)c(OC)cc3c2ccc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(16(9)24-2)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1 6,7-dimethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 384.11 5321970 BXGC0040117 (r)-bromochloroiodomethane CHBrClI WUHPSARYLVYQOT-SFOWXEAESA-N Cl[C@@H](I)Br InChI=1S/CHBrClI/c2-1(3)4/h1H/t1-/m0/s1 (R)-bromo-chloro-iodomethane 253.8 97045434 BXGC0040118 camellianin B C27H30O14 LRFDUPNLCDXZOE-ZLDQKHMLSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C27H30O14/c1-10-20(32)21(33)23(35)26(37-10)41-25-18(9-28)40-27(24(36)22(25)34)39-17-7-13(30)6-16-19(17)14(31)8-15(38-16)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23+,24+,25+,26-,27+/m0/s1 5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 5487342 BXGC0040119 curculigoside C22H26O11 SJJRKHVKAXVFJQ-QKYBYQKWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2c(OC)cccc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1 [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxybenzoate 466.15 158845 CHEMBL258048 BXGC0040120 n.a C33H42O6 CLFBWSAWMMKPPY-IODSTIJBSA-N COc1ccc(c(c1OC)C/C=C(/CCC=C(C)C)\C)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)OC InChI=1S/C33H42O6/c1-20(2)10-9-11-22(5)13-15-24-23(16-17-27(36-6)33(24)38-8)29-18-26(34)31-30(39-29)19-28(37-7)25(32(31)35)14-12-21(3)4/h10,12-13,16-17,19,29,35H,9,11,14-15,18H2,1-8H3/b22-13+/t29-/m0/s1 (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 534.3 11466771 CHEMBL457816 BXGC0040121 (2R,3R,9S)-3,9-Bis(1-methylethenyl)-13-oxo-2,12-metheno-4,7-epoxy-1-oxacyclotrideca-4,6,10-triene-6-carboxylic acid methyl ester C21H22O5 MVRBAGAFRPZIOR-CMDKEFSVSA-N COC(=O)c1cc2oc1C[C@@H](/C=C\C1=C[C@H]([C@H]2C(=C)C)OC1=O)C(=C)C InChI=1S/C21H22O5/c1-11(2)13-6-7-14-9-17(26-20(14)22)19(12(3)4)18-10-15(21(23)24-5)16(8-13)25-18/h6-7,9-10,13,17,19H,1,3,8H2,2,4-5H3/b7-6-/t13-,17-,19-/m1/s1 354.15 11792431 BXGC0040122 n.a C26H38O3 VFRNXSMOWWJWSC-MIJWNDIOSA-N O=C1O[C@H](C2=C1[C@@]1(C)C(=O)C[C@H]3[C@@]([C@H]1CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C InChI=1S/C26H38O3/c1-15-16-8-9-18-25(5)13-10-17-23(2,3)11-7-12-24(17,4)19(25)14-20(27)26(18,6)21(16)22(28)29-15/h15,17-19H,7-14H2,1-6H3/t15-,17-,18+,19+,24-,25-,26+/m0/s1 398.28 BXGC0040123 n.a C19H33NO2 QTTXQEAPXJSHOE-OBGWFSINSA-N CCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/C InChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(21)22-17-18(2)15-16-20/h15H,3-14,17H2,1-2H3/b18-15+ 307.25 BXGC0040124 n.a C27H30O17 AQHGCHUVXUMKOP-GQDHSIPYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)cc(c4c3oc(cc4=O)c3ccc(c(c3)O)O)O)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-15-18(34)20(36)22(38)26(42-15)40-7-16-19(35)21(37)23(39)27(43-16)44-24-13(33)4-11(31)17-12(32)5-14(41-25(17)24)8-1-2-9(29)10(30)3-8/h1-5,15-16,18-23,26-31,33-39H,6-7H2/t15-,16-,18-,19+,20+,21+,22+,23+,26-,27+/m1/s1 626.15 BXGC0040125 Lycoxanthin C40H56O IFTRFNLCKUZSNG-OXKLVVMQSA-N OC/C(=C/CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)\C)/C)/C)/C)/C InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13+,23-14+,27-15+,28-16+,34-19+,35-20+,36-24-,37-25+,38-2 (2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol 552.43 10196509 BXGC0040126 Kadsurenin L C23H28O6 TVDQUJSTRADHSU-BJFHDURASA-N C=CCC1=C[C@@]2(OC)[C@@H]([C@@H](C1=O)[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC)OC(=O)C InChI=1S/C23H28O6/c1-7-8-16-12-23(28-6)13(2)19(20(21(16)25)22(23)29-14(3)24)15-9-10-17(26-4)18(11-15)27-5/h7,9-13,19-20,22H,1,8H2,2-6H3/t13-,19+,20-,22-,23+/m1/s1 [(1S,5R,6R,7R,8R)-7-(3,4-dimethoxyphenyl)-5-methoxy-6-methyl-2-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-3-enyl] acetate 400.19 11429497 BXGC0040127 Oxalic acid, 2-ethylhexyl octadecyl ester C28H54O4 PXAMEFFJUGKGPC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOC(=O)C(=O)OCC(CCCC)CC InChI=1S/C28H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31-27(29)28(30)32-25-26(6-3)23-8-5-2/h26H,4-25H2,1-3H3 2-O-(2-ethylhexyl) 1-O-octadecyl oxalate 454.4 6420794 BXGC0040128 2''-O-beta-D-Xylopyranosyltrifolin C26H28O15 RXAXTTGJEMODPY-IHPAPMAYSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O15/c27-7-15-18(33)20(35)24(41-25-21(36)17(32)13(31)8-37-25)26(39-15)40-23-19(34)16-12(30)5-11(29)6-14(16)38-22(23)9-1-3-10(28)4-2-9/h1-6,13,15,17-18,20-21,24-33,35-36H,7-8H2/t13-,15-,17+,18+,20+,21-,24-,25+,26+/m1/s1 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 580.14 10438202 BXGC0040129 n.a C46H69NO12 CWFCYVRIWJMEIN-DGHINLKVSA-N OC(=O)CC/C=C/[C@@H]1CC=C[C@@]2(O1)CC[C@]1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@@]1(O)CC[C@@H]([C@H](O1)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@H]1[C@@H](O2)C[C@]2(O1)NC[C@H](C[C@H]2C)C)C)O InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-10,14,26-28,30-37,39-41,47,50-51H, 827.48 BXGC0040130 kaempferol-3-O-galactoside C21H20O11 JPUKWEQWGBDDQB-WVTKYERHSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17?,18?,21+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 44258737 BXGC0040131 11-keto-boswellic acid C30H46O4 YIMHGPSYDOGBPI-IQQSWPBXSA-N C[C@@H]1CC[C@]2(C([C@H]1C)C1=CC(=O)C3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21?,22-,23?,24?,26-,27+,28-,29-,30-/m1/s1 (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid 470.34 6918114 BXGC0040132 n.a C14H20O7 ILRCGYURZSFMEG-HPCHECBXSA-N OC[C@@H]1O[C@H](OCCc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m0/s1 300.12 124302102 BXGC0040133 Pidolic Acid C5H7NO3 ODHCTXKNWHHXJC-UHFFFAOYSA-N OC(=O)C1CCC(=N1)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) 5-oxopyrrolidine-2-carboxylic acid 129.04 499 CHEMBL284718 BXGC0040134 n.a C69H52O44 RBMQOHUODGSSHK-QAKBVYIWSA-N OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O[C@@H]2O[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]3[C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2c2ccc(c(c2O)O)O)O)O)OC(=O)C)cc(O)c(c4O)O)O)O)O)[C@@H]2[C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O InChI=1S/C69H52O44/c1-14(71)104-58-56-33(13-103-62(97)18-7-26(75)43(84)50(91)35(18)36-19(64(99)108-56)8-27(76)44(85)51(36)92)107-69(60(58)111-63(98)17-6-25(74)42(83)49(90)34(17)16-2-3-23(72)41(82)39(16)80)113-67(102)22-11-30(79)47(88)54(95)55(22)105-31-5- 1584.18 BXGC0040135 9,12,15-Octadecatrienoicacid methylester C28H40O4 BOYWFEHAUNZTHN-IUQGRGSQSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC1COC(O1)c1ccccc1 InChI=1S/C28H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-23-26-24-31-28(32-26)25-20-17-16-18-21-25/h3-4,6-7,9-10,16-18,20-21,26,28H,2,5,8,11-15,19,22-24H2,1H3/b4-3+,7-6+,10-9+ (2-phenyl-1,3-dioxolan-4-yl)methyl (9E,12E,15E)-octadeca-9,12,15-trienoate 440.29 90473607 BXGC0040136 4,25-dehydro-22-deoxyminiolutelide B C26H30O9 SSIAJGSCGQAALW-BEQYNWFXSA-N COC(=O)[C@]12[C@H]3[C@@H]4OC(=O)[C@@]3(C)C[C@H]3[C@@]1(C)[C@@H](O[C@@]2(O)[C@H](O4)C)C=C1C(=CC(=O)OC1(C)C)C3=C InChI=1S/C26H30O9/c1-11-13-8-17(27)35-22(3,4)14(13)9-16-24(6)15(11)10-23(5)18-19(33-20(23)28)32-12(2)26(30,34-16)25(18,24)21(29)31-7/h8-9,12,15-16,18-19,30H,1,10H2,2-7H3/t12-,15-,16+,18+,19+,23+,24+,25-,26+/m1/s1 486.19 71608261 BXGC0040137 12-octadecenoic acid C18H34O2 OXEDXHIBHVMDST-VOTSOKGWSA-N CCCCC/C=C/CCCCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,8-17H2,1H3,(H,19,20)/b7-6+ (E)-octadec-12-enoic acid 282.26 5282762 BXGC0040138 (Rel 5S,8R,9R,10S)-9-Hydroxy-13(14)-Labden-16,15-Olide C20H32O3 CBDXCUYKDIXPFD-MWHZBGGUSA-N O=C1OCC=C1CC[C@@]1(O)[C@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H32O3/c1-14-6-7-16-18(2,3)10-5-11-19(16,4)20(14,22)12-8-15-9-13-23-17(15)21/h9,14,16,22H,5-8,10-13H2,1-4H3/t14-,16+,19+,20-/m1/s1 4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one 320.24 71492248 CHEMBL2431872 BXGC0040139 (3R)-VIOLANONE C17H16O6 ILOKNKKFXJKHMB-LBPRGKRZSA-N COc1c(ccc(c1O)OC)[C@@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C17H16O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-7,12,18,20H,8H2,1-2H3/t12-/m0/s1 (3R)-7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one 316.09 73353540 CHEMBL2397766 BXGC0040140 n.a C21H38O8 LETVUCXZWKTKPO-NCUQAFPQSA-N OC[C@H]1O[C@@H](OC(C)C)[C@@]([C@H]([C@@H]1O)O)(O)[C@H]1CC[C@]2([C@H](C1)[C@@H](C)[C@@H]([C@H](C2)O)O)C InChI=1S/C21H38O8/c1-10(2)28-19-21(27,18(26)17(25)15(9-22)29-19)12-5-6-20(4)8-14(23)16(24)11(3)13(20)7-12/h10-19,22-27H,5-9H2,1-4H3/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21-/m1/s1 418.26 BXGC0040141 n.a C52H80O23 BGYLFROHILIKOJ-PPKLNNJISA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@@H](C3=O)c1ccoc1C InChI=1S/C52H80O23/c1-21-26(12-13-65-21)27-10-11-29-28(40(27)56)9-8-25-14-32(31(55)18-52(25,29)5)70-38-16-33(63-6)48(23(3)68-38)74-37-15-30(54)47(22(2)67-37)73-39-17-34(64-7)49(24(4)69-39)75-51-46(62)44(60)42(58)36(72-51)20-66-50-45(61)43(59)41(57)35(19-5 (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6- 1072.51 24775609 BXGC0040142 r-2-cyclohexen-1-ol C6H10O PQANGXXSEABURG-LURJTMIESA-N O[C@@H]1CCCC=C1 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2/t6-/m0/s1 (1R)-cyclohex-2-en-1-ol 98.07 10486804 BXGC0040143 15alpha-Hydroxysolasodine C27H43NO3 NDRFXTSOOBKFGG-TXDBDJJYSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@H]1O)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h5,15-16,18-24,28-30H,6-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,22-,23-,24-,25+,26-,27-/m1/s1 429.32 102093834 BXGC0040144 methionine sulfoxide C5H9NO3S RVHDJZGRYYPEGM-FXKWVFHUSA-N C[S@@](=O)/C=C/[C@@H](C(=O)O)N InChI=1S/C5H9NO3S/c1-10(9)3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2+/t4-,10+/m0/s1 (E,2S)-2-amino-4-[(R)-methylsulfinyl]but-3-enoic acid 163.03 56932118 BXGC0040145 roxburic acid C30H48O6 OTMKLLGULDKXFS-DSZNRGTLSA-N O[C@@H]1C[C@@]2(C)C(C([C@@H]1O)(C)C)C[C@@H]([C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)O InChI=1S/C30H48O6/c1-16-10-11-30(24(34)35)13-12-27(5)17(22(30)29(16,7)36)8-9-19-26(4)15-18(31)23(33)25(2,3)20(26)14-21(32)28(19,27)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18-,19-,20?,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aR,6bR,7S,10S,11R,12aS,14bR)-1,7,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 176091 BXGC0040146 19-[[(E)-3-(4-Methoxyphenyl)propenoyl]oxy]labda-13(16),14-dien-8-ol C30H42O4 UMLDOSNQGZWGBQ-AHQCWXFASA-N C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)/C=C/c1ccc(cc1)OC InChI=1S/C30H42O4/c1-7-22(2)9-15-26-29(4)19-8-18-28(3,25(29)17-20-30(26,5)32)21-34-27(31)16-12-23-10-13-24(33-6)14-11-23/h7,10-14,16,25-26,32H,1-2,8-9,15,17-21H2,3-6H3/b16-12+/t25-,26+,28+,29-,30+/m0/s1 [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate 466.31 101675267 BXGC0040147 Benthamitin C22H24O9 IMHDYMBDJDIPRX-UHFFFAOYSA-N COc1cc(OC)c(cc1c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)OC)OC InChI=1S/C22H24O9/c1-24-12-9-14(26-3)13(25-2)8-11(12)19-22(30-7)18(23)17-15(31-19)10-16(27-4)20(28-5)21(17)29-6/h8-10H,1-7H3 3,5,6,7-tetramethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one 432.14 44259900 BXGC0040148 Spicatoside D C50H82O23 JAICMCPZNIJWAJ-QAUDKFSOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@](O3)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]( InChI=1S/C50H82O23/c1-19(17-65-44-40(62)37(59)35(57)29(15-51)68-44)8-11-50(64)20(2)32-28(73-50)14-26-24-7-6-22-12-23(53)13-31(49(22,5)25(24)9-10-48(26,32)4)70-47-43(72-46-41(63)38(60)36(58)30(16-52)69-46)42(33(55)21(3)67-47)71-45-39(61)34(56)27(54)18-66-4 1050.52 101899809 BXGC0040149 Swartzianin B C15H22O NJTKXUKZKQTHNI-DZHLUBAWSA-N O=C1C=C2[C@H]([C@H]1C)CC(C[C@@H]1[C@@]2(C)C1)(C)C InChI=1S/C15H22O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h5,9-11H,6-8H2,1-4H3/t9-,10+,11+,15-/m1/s1 (1aS,4aS,5R,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,5-hexahydrocyclopropa[e]azulen-6-one 218.17 10082127 CHEMBL506300 BXGC0040150 Cannabidiol C21H30O2 QHMBSVQNZZTUGM-ZWKOTPCHSA-N CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 314.22 644019 DB09061 P0T 50121429 CHEMBL190461 BXGC0040151 phenetole C8H10O DLRJIFUOBPOJNS-UHFFFAOYSA-N CCOc1ccccc1 InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3 ethoxybenzene 122.07 7674 16Q CHEMBL499585 BXGC0040152 (16beta)-4,12-Didehydro-9,10-(methylenedioxy)galanthan-1alpha,2beta,3alpha-triol C16H17NO5 SXEDJFYAYSRCIC-QMHWVQJVSA-N O[C@@H]1[C@@H](O)[C@H](O)C2=CCN3[C@@H]2[C@@H]1c1cc2OCOc2cc1C3 InChI=1S/C16H17NO5/c18-14-8-1-2-17-5-7-3-10-11(22-6-21-10)4-9(7)12(13(8)17)15(19)16(14)20/h1,3-4,12-16,18-20H,2,5-6H2/t12-,13-,14+,15-,16-/m0/s1 303.11 101649371 BXGC0040153 oleuropein C25H32O13 RFWGABANNQMHMZ-MMMSKXSNSA-N OC[C@H]1O[C@@H](OC2OC=C(C(/C/2=C\C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14?,18-,20-,21+,22-,24?,25+/m1/s1 methyl (5E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 540.18 9807309 BXGC0040154 Quercetin 3-diglucoside C27H30O17 UTECWQIXBMWRRR-QXHWVZJPSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C27H30O17/c28-6-14-17(34)19(36)21(38)26(41-14)43-24-15(7-29)42-27(22(39)20(24)37)44-25-18(35)16-12(33)4-9(30)5-13(16)40-23(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,17,19-22,24,26-34,36-39H,6-7H2/t14-,15-,17-,19+,20-,21-,22-,24-,26+,27+/m1/s1 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 626.15 10211337 CHEMBL3103833 BXGC0040155 Triptolide C20H24O6 DFBIRQPKNDILPW-CIVMWXNOSA-N O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 360.16 107985 50241049 CHEMBL463763 BXGC0040156 2,5,5-Trimethyl-1,6-heptadiene C10H18 IFNFARVJUNNPDT-UHFFFAOYSA-N C=CC(CCC(=C)C)(C)C InChI=1S/C10H18/c1-6-10(4,5)8-7-9(2)3/h6H,1-2,7-8H2,3-5H3 2,5,5-trimethylhepta-1,6-diene 138.14 534952 BXGC0040157 calystegine C1 C7H13NO5 GGOJRYWHKVYFQK-BIWMIDHDSA-N O[C@@H]1C[C@]2(N[C@@H]1[C@@H](O)[C@@H]([C@H]2O)O)O InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2/t2-,3+,4-,5+,6-,7+/m1/s1 (1S,2R,3S,4R,5S,7R)-8-azabicyclo[3.2.1]octane-2,3,4,5,7-pentol 191.08 385737 CHEMBL1972699 BXGC0040158 2-[3-(6-Deoxy-alpha-L-mannopyranosyloxy)-4-hydroxyphenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one C21H20O10 BEUCMLJKFOWDNP-RWKYHZLCSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H20O10/c1-8-18(26)19(27)20(28)21(29-8)31-15-4-9(2-3-11(15)23)14-7-13(25)17-12(24)5-10(22)6-16(17)30-14/h2-8,18-24,26-28H,1H3/t8-,18-,19+,20+,21-/m0/s1 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one 432.11 21721958 BXGC0040159 n.a C21H39N7O12 UCSJYZPVAKXKNQ-XLEOOFHBSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@@H]([C@@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)O)NC InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6+,7-,8+,9+,10+,11-,12+,13+,14-,15-,16-,17-,18-,21+/m1 581.27 BXGC0040160 n.a C18H34N4O12 NLEHZOMZLCBMKF-RLDQCEHYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)CO[C@]([C@H]2O)(O)CN[C@H](C(=O)O)CCCNC(=N)N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)13(8(24)5-32-18)34-16-12(27)11(26)10(25)9(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)/t7-,8+,9+,10+,11-,12+,13+,14-,16-,18+/m0/s1 (2S)-5-(diaminomethylideneamino)-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]pentanoic acid 498.22 101861828 BXGC0040161 ergosterol-5,8-peroxide C28H44O3 VXOZCESVZIRHCJ-PHICIKCOSA-N O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1(C2CC[C@]2(C1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C3)C InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23?,24?,25+,26+,27+,28-/m0/s1 428.33 6475145 BXGC0040162 VOGELIN F C21H20O6 TXSJLKKSBFSNIH-UHFFFAOYSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)cc(c2)O)CC=C(C)C InChI=1S/C21H20O6/c1-11(2)4-5-12-6-14(18(26-3)9-16(12)23)15-10-27-19-8-13(22)7-17(24)20(19)21(15)25/h4,6-10,22-24H,5H2,1-3H3 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]chromen-4-one 368.13 11143123 CHEMBL461270 BXGC0040163 (20S,23S,24R)-23-Acetoxy-20,25-epoxy-3beta-[(2-O,6-O-di-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy]dammarane-12beta,24-diol C48H80O19 NVLIQQQZUXCJRA-VTDFISSXSA-N CC(=O)O[C@H]1C[C@](C)(OC([C@@H]1O)(C)C)[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)C InChI=1S/C48H80O19/c1-21(49)63-26-17-48(9,67-44(4,5)39(26)59)22-10-14-47(8)31(22)23(50)16-29-45(6)13-12-30(43(2,3)28(45)11-15-46(29,47)7)65-42-38(66-41-37(58)33(54)25(52)19-61-41)35(56)34(55)27(64-42)20-62-40-36(57)32(53)24(51)18-60-40/h22-42,50-59H,10-20 [(3R,4S,6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,1 960.53 21579930 BXGC0040164 n.a C41H66O13 RJDSARTZFIBDAR-QFYAZOTBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@H]3CC[C@@H]3[C@@]42CO[C@]2(C4)[C@H]3[C@@](C)(O)[C@@H](CO2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-20(2)14-21-16-50-41-18-40(19-51-41)22(33(41)39(21,7)48)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)53-34-31(47)32(23(43)17-49-34)54-35-30(46)29(45)28(44)24(15-42)52-35/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22+,23+,24-,25+,2 766.45 BXGC0040165 (3beta,5beta,14beta,16beta,20Z)-16-Acetoxy-14,21-epoxy-24-norcholane-20,22-diene-3-ol C25H36O4 HEVBJYCZSNXYKU-FUVMXNIJSA-N C=CC1=CO[C@@]23[C@]([C@@H]1[C@@H](OC(=O)C)C2)(C)CC[C@H]1[C@H]3CC[C@H]2[C@]1(C)CC[C@@H](C2)O InChI=1S/C25H36O4/c1-5-16-14-28-25-13-21(29-15(2)26)22(16)24(25,4)11-9-19-20(25)7-6-17-12-18(27)8-10-23(17,19)3/h5,14,17-22,27H,1,6-13H2,2-4H3/t17-,18+,19+,20-,21+,22+,23+,24-,25+/m1/s1 400.26 72702444 CHEMBL2431149 BXGC0040166 n.a C33H46O16 HBQVGXLPTJJJCH-YOPYCGCOSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@H](c3cocc3)C[C@]3(C)[C@@H](C[C@@H]4[C@@]5([C@H]3CCC=C5C(=O)O4)C)C(=O)OC)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H46O16/c1-32(16(28(41)43-3)9-21-33(2)15(29(42)49-21)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17-,18-,19-,20-,21+,22-,2 698.28 BXGC0040167 n.a C20H30O5 LUWKSNIQJJWAFJ-UXANRKEVSA-N OCC(=O)C(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)O)O InChI=1S/C20H30O5/c1-12-6-8-16-19(3,10-9-17(23)20(16,4)18(24)25)14(12)7-5-13(2)15(22)11-21/h14,16-17,21,23H,1-2,5-11H2,3-4H3,(H,24,25)/t14-,16+,17+,19+,20+/m0/s1 350.21 BXGC0040168 Gypenoside LIII C41H68O13 JPBMHRCFHFZDFI-PFJNLRSHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(CCC=C(C)C)(O)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O13/c1-21(2)9-8-13-40(7,50)22-10-14-39(6)29(22)23(44)17-27-38(39,5)15-11-26-37(3,4)28(12-16-41(26,27)20-43)53-36-34(30(46)24(45)19-51-36)54-35-33(49)32(48)31(47)25(18-42)52-35/h9,20,22-36,42,44-50H,8,10-19H2,1-7H3/t22?,23?,24-,25+,26?,27?,2 3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10 768.47 11968533 BXGC0040169 Isocembrene C20H32 VYWGLUCGRVXWKB-FXGSFVAQSA-N C/C/1=C/CC/C(=C\CCC(=C)/C=C\[C@@H](CC1)C(C)C)/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16,20H,4,6-7,9-10,13,15H2,1-3,5H3/b14-12-,17-8-,19-11-/t20-/m0/s1 (1Z,5Z,10Z,12S)-1,5-dimethyl-9-methylidene-12-propan-2-ylcyclotetradeca-1,5,10-triene 272.25 101603197 BXGC0040170 n.a C20H32O5 DIOJOCARQQZEDG-PGTOZNMBSA-N OC(=O)C[C@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H32O5/c1-17(12-15(21)22)10-6-14-18(2)8-5-9-19(3,16(23)24)13(18)7-11-20(14,4)25-17/h13-14H,5-12H2,1-4H3,(H,21,22)(H,23,24)/t13-,14-,17+,18+,19-,20-/m1/s1 352.22 BXGC0040171 AEURCGYCQQYILP-RPZLJYRGSA-N C20H28O4 AEURCGYCQQYILP-RPZLJYRGSA-N CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12O InChI=1S/C20H28O4/c1-12(21)24-18-6-5-16-15-4-3-13-11-14(22)7-10-20(13,23)17(15)8-9-19(16,18)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16-,17-,18-,19-,20+/m0/s1 [(8S,9S,10S,13S,14S,17S)-10-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate 332.2 91691749 BXGC0040172 3-Aminopropanethiol C3H9NS IYGAMTQMILRCCI-UHFFFAOYSA-N NCCCS InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2 3-aminopropane-1-thiol 91.05 97436 BXGC0040173 Matairesinoside C26H32O11 AAGCATAPYOEULE-LHHMAMHXSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21+,22+,23-,24+,26+/m0/s1 (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 520.19 486612 CHEMBL459834 BXGC0040174 Hibicutaiwanin C14H12O3 YNQWLVZLQOKLSQ-UHFFFAOYSA-N O=Cc1ccc(c(c1)Cc1ccc(cc1)O)O InChI=1S/C14H12O3/c15-9-11-3-6-14(17)12(8-11)7-10-1-4-13(16)5-2-10/h1-6,8-9,16-17H,7H2 4-hydroxy-3-[(4-hydroxyphenyl)methyl]benzaldehyde 228.08 11276243 BXGC0040175 n.a C43H49NO18 WQXGLECMNMWOGT-MJTHZHJXSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)O InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(59-26(6)49)42(20-54-22(2)45)36(61-38(51)27-13-10-9-11-14-27)32(57-24(4)47)34(60-37(21)50)41(8,53)43(42,62-40)33(30)58-25(5)48/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8 867.29 BXGC0040176 SANTALOL 2C15H24O MDCTURIGCBTRQI-DCHOCCJASA-N OC/C(=C\CCC1(C)C2CC3C1(C)C3C2)/C.OC/C(=C\CCC1(C)C2CCC(C1=C)C2)/C InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-;11-5- (Z)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methylpent-2-en-1-ol;(Z)-2-methyl-5-(3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol 220.18 5351571 BXGC0040177 n.a C25H28O7 IJQRCAZPGFDXPF-MRXNPFEDSA-N COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1C[C@H](C(=C)C)O)O)CC=C(C)C)OC InChI=1S/C25H28O7/c1-12(2)7-8-14-21-19(10-17(27)25(14)31-6)32-20-11-18(30-5)15(9-16(26)13(3)4)23(28)22(20)24(21)29/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3/t16-/m1/s1 440.18 BXGC0040178 3-(4-Methoxyphenyl)-1-(pyrrol-1-yl)propan-1-one C14H15NO2 DLHIPWLSQXISAB-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)n1cccc1 InChI=1S/C14H15NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h2-5,7-8,10-11H,6,9H2,1H3 3-(4-methoxyphenyl)-1-pyrrol-1-ylpropan-1-one 229.11 51136593 BXGC0040179 cis-Theaspirone C13H20O2 AXQMCYYCOKLZPP-ZWNOBZJWSA-N C[C@@H]1CC[C@@]2(O1)C(=CC(=O)CC2(C)C)C InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3/t10-,13-/m1/s1 (2R,5S)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one 208.15 11830646 BXGC0040180 3,5-dimethoxybibenzyl C16H18O2 PBHUJCQHJCTMDJ-UHFFFAOYSA-N COc1cc(CCc2ccccc2)cc(c1)OC InChI=1S/C16H18O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3 1,3-dimethoxy-5-(2-phenylethyl)benzene 242.13 10538117 246490 BXGC0040181 fenchol C10H18O IAIHUHQCLTYTSF-OYNCUSHFSA-N O[C@@H]1[C@]2(C)CC[C@H](C1(C)C)C2 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1 (1S,3R,4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 6997371 CHEMBL3188732 BXGC0040182 2,5-Di-tert-butylphenol C14H22O KDBZVULQVCUNNA-UHFFFAOYSA-N Oc1cc(ccc1C(C)(C)C)C(C)(C)C InChI=1S/C14H22O/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6/h7-9,15H,1-6H3 2,5-ditert-butylphenol 206.17 79983 CHEMBL1795399 BXGC0040183 Astragaloside II C43H70O15 AYWNHWGQTMCQIV-QZZLCUGISA-N OC[C@H]1O[C@@H](OC2CC3C4(C5(C2C(C)(C)C(CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)O)C4)CCC2([C@@]3(C)CC(C2[C@@]2(C)CCC(O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21?,22-,23?,24- 826.47 11968895 BXGC0040184 3beta-Acetoxystictane-2alpha,22alpha-diol C32H54O4 JGKNYFYBGWJMDV-NHVHLFFGSA-N CC(=O)O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC([C@@H]1O)(C)C)C)C InChI=1S/C32H54O4/c1-19(33)36-26-21(34)18-30(7)22(28(26,4)5)13-15-32(9)24(30)11-10-23-29(6)17-16-27(2,3)25(35)20(29)12-14-31(23,32)8/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22+,23+,24+,25-,26+,29-,30+,31+,32+/m1/s1 [(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-2,9-dihydroxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-3-yl] acetate 502.4 21574576 BXGC0040185 Koenimbin C18H17NO2 NYZYHTIXGLWAQT-UHFFFAOYSA-N COc1ccc2c(c1)c1ccc3c(c1[nH]2)C=CC(O3)(C)C InChI=1S/C18H17NO2/c1-18(2)9-8-13-16(21-18)7-5-12-14-10-11(20-3)4-6-15(14)19-17(12)13/h4-10,19H,1-3H3 8-methoxy-3,3-dimethyl-11H-pyrano[3,2-a]carbazole 279.13 5318826 BXGC0040186 kushenol A C25H28O5 OGBMVWVBHWHRGD-UHFFFAOYSA-N CC(=CCC(C(=C)C)Cc1c(O)cc(c2c1OC(CC2=O)c1ccccc1O)O)C InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3 5,7-dihydroxy-2-(2-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 408.19 5318890 CHEMBL492424 BXGC0040187 methylglucoside C7H14O6 HOVAGTYPODGVJG-XUUWZHRGSA-N CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol 194.08 445238 DB01642 MGL CHEMBL132186 BXGC0040188 lycojaponicumin D C16H23NO3 GUHDXXGJMVTAEM-XYPYXGAPSA-N C[C@@H]1C[C@@H]2CC(=O)C(=C3[C@@]4(C1)[C@]2(O)CCCN4CC3)O InChI=1S/C16H23NO3/c1-10-7-11-8-13(18)14(19)12-3-6-17-5-2-4-16(11,20)15(12,17)9-10/h10-11,19-20H,2-9H2,1H3/t10-,11-,15+,16+/m1/s1 277.17 102306584 BXGC0040189 (1R,4E,6R,7R)-4-Methyl-7-(1-hydroxy-1-methylethyl)-10-methylene-4-cyclodecene-1,6-diol C15H26O3 VFQLUDQXKLLHAN-ONPCJRBJSA-N C/C/1=C\[C@@H](O)[C@@H](CCC(=C)[C@@H](CC1)O)C(O)(C)C InChI=1S/C15H26O3/c1-10-5-8-13(16)11(2)6-7-12(14(17)9-10)15(3,4)18/h9,12-14,16-18H,2,5-8H2,1,3-4H3/b10-9+/t12-,13-,14-/m1/s1 (1R,2E,6R,10R)-10-(2-hydroxypropan-2-yl)-3-methyl-7-methylidenecyclodec-2-ene-1,6-diol 254.19 15479893 BXGC0040190 HARMANE C13H14N2O2 ZUPHXNBLQCSEIA-RDDDGLTNSA-N OC(=O)[C@@H]1N[C@H](C)c2c(C1)c1ccccc1[nH]2 InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)/t7-,11-/m1/s1 (1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate 230.11 675101 BXGC0040191 Justicidin B C21H16O6 RTDRYYULUYRTAN-UHFFFAOYSA-N COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)C(=O)OC1 InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one 364.09 442882 BXGC0040192 Rhamnetin 3-laminaribioside C28H32O17 QAKZPBCOTDXPHA-GXUVJXOESA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)26(20(17)36)45-28-23(39)25(19(35)16(8-30)43-28)44-27-22(38)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,25,27-35,37-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22-,23-,25+,27+,28+/m1/s1 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one 640.16 101714010 BXGC0040193 Ponalactone A C19H22O6 KDORDIOOUCRJPK-PAFIYYKWSA-N O=C1O[C@H](C(C)C)C2=C[C@@H]3[C@@H]4[C@](C2=C1)(C)[C@H]1O[C@H]1[C@@H]([C@]4(C)C(=O)O3)O InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1 346.14 442079 BXGC0040194 Bruceanic Acid F C24H30O12 OKSISKVLJIPPTA-CYRRPUQWSA-N CC(=CC(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](OC3)(C(=O)O)[C@H]([C@@H]([C@@H]4[C@@]([C@@H](C2)C(=O)C)(C)CC(=O)O)O)O)C InChI=1S/C24H30O12/c1-9(2)5-14(28)36-16-18-23-8-34-24(18,21(32)33)19(30)15(29)17(23)22(4,7-13(26)27)11(10(3)25)6-12(23)35-20(16)31/h5,11-12,15-19,29-30H,6-8H2,1-4H3,(H,26,27)(H,32,33)/t11-,12+,15+,16+,17+,18+,19-,22-,23+,24-/m0/s1 510.17 70681803 CHEMBL2037033 BXGC0040195 n.a C25H30O6 PGBVSJKVNNPZJQ-JUVVUYAKSA-N C=C[C@](CC/C=C(/C(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C)\C)(O)C InChI=1S/C25H30O6/c1-6-25(5,30)13-9-10-16(2)23(29)31-15-24(3,4)14-19-20(26)17-11-7-8-12-18(17)21(27)22(19)28/h6-8,10-12,28,30H,1,9,13-15H2,2-5H3/b16-10+/t25-/m1/s1 426.2 BXGC0040196 17-Hydroxy-11-desoxy-corticosterone C22H32O4 KGNHEXFRIJLHJE-YSJDAKRKSA-N OCC(=O)[C@]1(O)CCC2([C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C22H32O4/c1-19-8-6-15(24)12-14(19)4-5-17-16(19)7-9-21(3)20(17,2)10-11-22(21,26)18(25)13-23/h12,16-17,23,26H,4-11,13H2,1-3H3/t16?,17?,19-,20?,21-,22+/m0/s1 (10R,13S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,14-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one 360.23 5318189 BXGC0040197 Limonene oxide C10H16O CCEFMUBVSUDRLG-LPEHRKFASA-N CC(=C)[C@H]1CC[C@@]2([C@H](C1)O2)C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 (1S,3S,6R)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane 152.12 8029780 BXGC0040198 Dracocephaloside C21H20O11 VNTMXJLNIJFLIF-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-14-3-8(1-2-10(14)24)13-6-12(26)17-11(25)4-9(23)5-15(17)30-13/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 448.1 12309350 226187 CHEMBL1221790 BXGC0040199 n.a C22H31NO3 PTOMOLGIAURSGE-RRBBHKGTSA-N O=C1CC[C@@]23[C@@](O1)(C)[C@H]1CC[C@@H]4C(=CCC4)[C@@H]1N1(=O)[C@H]3[C@H](CC2)[C@@H](C1)C InChI=1S/C22H31NO3/c1-13-12-23(25)19-16-5-3-4-14(16)6-7-17(19)21(2)22(11-9-18(24)26-21)10-8-15(13)20(22)23/h5,13-15,17,19-20H,3-4,6-12H2,1-2H3/t13-,14-,15-,17+,19+,20+,21-,22+,23-/m1/s1 357.23 BXGC0040200 Platyphyllenone C19H20O3 GIKJADRKBZHVCY-DUXPYHPUSA-N O=C(CCc1ccc(cc1)O)/C=C/CCc1ccc(cc1)O InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2/b4-2+ (E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one 296.14 23786382 CHEMBL330645 BXGC0040201 Italicene epoxide C15H24O MSWITNNAHMCECB-UHFFFAOYSA-N CC1CCC2C31CCC1(C(C3C2(C)C)O1)C InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-12-14(4,16-12)7-8-15(9,10)11/h9-12H,5-8H2,1-4H3 220.18 91704566 BXGC0040202 Peperphilippinin III C23H26O8 CZLLEPKEWJTTCK-PLWLOYALSA-N COc1cc(C[C@H]2COC(=O)/C/2=C/c2cc(OC)c(c(c2)OC)O)cc(c1OC)OC InChI=1S/C23H26O8/c1-26-17-8-14(9-18(27-2)21(17)24)7-16-15(12-31-23(16)25)6-13-10-19(28-3)22(30-5)20(11-13)29-4/h7-11,15,24H,6,12H2,1-5H3/b16-7+/t15-/m0/s1 (3E,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 430.16 17754952 BXGC0040203 n.a C48H78O19 WYQVAPGDARQUBT-QIDYXBKHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 958.51 124928688 BXGC0040204 Fisetin Tetramethyl Ether C19H18O6 NAMFTZBUZYVNST-UHFFFAOYSA-N COc1ccc2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC InChI=1S/C19H18O6/c1-21-12-6-7-13-15(10-12)25-18(19(24-4)17(13)20)11-5-8-14(22-2)16(9-11)23-3/h5-10H,1-4H3 2-(3,4-dimethoxyphenyl)-3,7-dimethoxychromen-4-one 342.11 631171 50439844 CHEMBL575808 BXGC0040205 3,7,7-trimethylcyclohepta-1,3,5-triene C10H14 VOURXYUVXXLJMD-UHFFFAOYSA-N CC1=CC=CC(C=C1)(C)C InChI=1S/C10H14/c1-9-5-4-7-10(2,3)8-6-9/h4-8H,1-3H3 3,7,7-trimethylcyclohepta-1,3,5-triene 134.11 576718 BXGC0040206 3,4,5-Tribromo-2-(2,4-Dibromophenoxy)Phenol C12H5Br5O2 LNZHBUPVHNJGJG-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1c(O)cc(c(c1Br)Br)Br InChI=1S/C12H5Br5O2/c13-5-1-2-9(6(14)3-5)19-12-8(18)4-7(15)10(16)11(12)17/h1-4,18H 3,4,5-tribromo-2-(2,4-dibromophenoxy)phenol 575.62 11952901 50292443 CHEMBL464577 BXGC0040207 n.a C30H46O3 HHQJBWYXBWOFJY-UEYXOFKHSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@H]2C[C@@]2(C)C[C@@H]1OC2=O)C)C)C InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21-,22-,23-,26-,27-,28-,29+,30-/m0/s1 454.34 BXGC0040208 Cycloartane-3,24,25-triol C30H52O3 BKRIPHYESIGPJC-FACDIJBUSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC[C@@H](C(O)(C)C)O InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24+,27-,28+,29-,30+/m1/s1 460.39 14314549 CHEMBL225923 BXGC0040209 n.a C17H11NO3 UUXILKDYTNRSMT-HNNXBMFYSA-N O=C1c2ccccc2c2c3[C@@H]1NC=Cc3cc1c2OCO1 InChI=1S/C17H11NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7,15,18H,8H2/t15-/m0/s1 277.07 BXGC0040210 (+)-sesamolin C20H18O7 ZZMNWJVJUKMZJY-NSMLZSOPSA-N C1Oc2c(O1)cc(cc2)O[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m1/s1 5-[[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole 370.11 100916215 BXGC0040211 Methyl (E,2S)-2-hydroxytritriacont-7-enoate C34H66O3 WFUUAMNTKSEQBV-VGIVYXHASA-N CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O InChI=1S/C34H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)34(36)37-2/h27-28,33,35H,3-26,29-32H2,1-2H3/b28-27+/t33-/m1/s1 methyl (E,2R)-2-hydroxytritriacont-7-enoate 522.5 11432425 BXGC0040212 2alpha,3alpha,16alpha-Trihydroxy-23-noroleana-12,4(24)-diene-28-oic acid C29H44O5 XOUYZDRPADCJBZ-MRFSFDAKSA-N O[C@@H]1C[C@@]2(C)[C@H](C(=C)[C@@H]1O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C InChI=1S/C29H44O5/c1-16-17-9-10-27(5)21(26(17,4)14-20(30)23(16)32)8-7-18-19-13-25(2,3)11-12-29(19,24(33)34)22(31)15-28(18,27)6/h7,17,19-23,30-32H,1,8-15H2,2-6H3,(H,33,34)/t17-,19-,20+,21+,22+,23-,26-,27+,28+,29+/m0/s1 (4aR,5R,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-5,10,11-trihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.32 101844542 BXGC0040213 CEPHARANTHINE C37H38N2O6 YVPXVXANRNDGTA-UHFFFAOYSA-N COc1cc2CCN(C3c2cc1Oc1c2c(CCN(C2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3 606.27 360849 CHEMBL1473842 BXGC0040214 Actinidic Acid C30H46O5 FFMVHFPLIIYYNC-QXIFDOFRSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)C(=C)CC1)C(=O)O)C)C InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1 (1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 486.33 70680338 50391061 CHEMBL2088612 BXGC0040215 n.a C28H34O6 CVVQDWLWAUCZAV-WRHNGFHOSA-N CC(=CC[C@]1(O)C(=O)C[C@H](c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)CC=C(C)C)C InChI=1S/C28H34O6/c1-15(2)7-9-18-13-22(30)28(33,12-11-17(5)6)24-26(32)23-21(34-27(18)24)14-20(29)19(25(23)31)10-8-16(3)4/h7-8,11,14,18,29,31,33H,9-10,12-13H2,1-6H3/t18-,28+/m1/s1 466.24 BXGC0040216 Epimedokoreanoside I C43H54O22 KNAXSPPRLXJPMK-WAFDLGGUSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)C)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H54O22/c1-16(2)7-12-22-24(60-41-33(53)31(51)28(48)25(14-44)61-41)13-23(47)27-30(50)39(37(63-38(22)27)20-8-10-21(56-6)11-9-20)64-43-35(55)40(36(17(3)58-43)59-19(5)46)65-42-34(54)32(52)29(49)26(62-42)15-57-18(4)45/h7-11,13,17,25-26,28-29,31-36,4 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]m 922.31 87759921 BXGC0040217 Iso-mucromatol C18H18O5 POUQOQOXMNNBBR-UHFFFAOYSA-N COc1ccc2c(c1)OC=C(C2)c1ccc(c(c1O)OC)OC InChI=1S/C18H18O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9-10,19H,8H2,1-3H3 2,3-dimethoxy-6-(7-methoxy-4H-chromen-3-yl)phenol 314.12 5318605 BXGC0040218 (R)-Salsolinol C10H13NO2 IBRKLUSXDYATLG-ZCFIWIBFSA-N C[C@H]1NCCc2c1cc(O)c(c2)O InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m1/s1 (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol 179.09 7157331 50014640 CHEMBL1193327 BXGC0040219 Pseudopteradienoic acid C20H20O5 CJEQTQLEUNXVAT-UVOLWDLJSA-N CC(=C)[C@@H]1/C=C\C2=C[C@@H](OC2=O)[C@H](c2oc(C1)c(c2)C(=O)O)C(=C)C InChI=1S/C20H20O5/c1-10(2)12-5-6-13-8-16(25-20(13)23)18(11(3)4)17-9-14(19(21)22)15(7-12)24-17/h5-6,8-9,12,16,18H,1,3,7H2,2,4H3,(H,21,22)/b6-5-/t12-,16-,18-/m1/s1 340.13 10545103 BXGC0040220 n.a C33H42O4 SEJBFXIKYPRBLV-BIXGDQOPSA-N CC(=CC[C@]12C[C@@]3(C)[C@@H](C[C@@](C2=O)([C@]3(/C(=C(\c2ccccc2)/O)/C1=O)O)CC=C(C)C)CC=C(C)C)C InChI=1S/C33H42O4/c1-21(2)13-14-25-19-32(18-16-23(5)6)29(36)31(17-15-22(3)4)20-30(25,7)33(32,37)26(28(31)35)27(34)24-11-9-8-10-12-24/h8-13,15-16,25,34,37H,14,17-20H2,1-7H3/b27-26+/t25-,30+,31+,32+,33-/m1/s1 502.31 BXGC0040221 Lagerstannin B C41H26O27 ICJUXTGGLYROIC-DFBSFWJCSA-N OC(=O)[C@@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@H]1[C@@H]1OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]1OC(=O)c1c(c3c(c(c2O)O)O)c(O)c(c(c1)O)O)cc(c(c4O)O)O)O)O)O)O InChI=1S/C41H26O27/c42-10-1-6-15(26(50)22(10)46)16-7(2-11(43)23(47)27(16)51)39(61)66-33-14(5-64-37(6)59)65-38(60)8-3-12(44)24(48)28(52)17(8)19-21-20(31(55)32(56)30(19)54)18-9(4-13(45)25(49)29(18)53)40(62)68-35(36(57)58)34(33)67-41(21)63/h1-4,14,33-35,42-5 950.07 16142456 BXGC0040222 Xerophilusin F C22H28O7 MOEKVDYJSLTUSU-PYEDPNNMSA-N CC(=O)O[C@H]1C[C@H]2C(=C)C(=O)[C@@]3([C@@H]1[C@]14CCCC([C@H]1C(=O)[C@@]3([C@H]4O)O)(C)C)[C@@H]2O InChI=1S/C22H28O7/c1-9-11-8-12(29-10(2)23)13-20-7-5-6-19(3,4)14(20)17(26)22(28,18(20)27)21(13,15(9)24)16(11)25/h11-14,16,18,25,27-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,18-,20+,21-,22-/m0/s1 404.18 44445779 CHEMBL401393 BXGC0040223 3-O,6-O-Bis[3-(4-hydroxy-3-methoxyphenyl)acryloyl]-beta-D-fructofuranosyl 2-O,6-O-diacetyl-alpha-D-glucopyranoside C36H42O19 SRWBBSNPERFORL-GUSRYFQLSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)O)(CO)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)ccc1O InChI=1S/C36H42O19/c1-18(38)49-15-26-30(44)32(46)33(51-19(2)39)35(52-26)55-36(17-37)34(53-29(43)12-8-21-6-10-23(41)25(14-21)48-4)31(45)27(54-36)16-50-28(42)11-7-20-5-9-22(40)24(13-20)47-3/h5-14,26-27,30-35,37,40-41,44-46H,15-17H2,1-4H3/b11-7+,12-8+/t26-,2 [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 778.23 102006419 BXGC0040224 6-(Hydroxyacetyl)-2,2-dimethyl-2H-benzopyran C13H14O3 JGIIGTJEQMRDLG-UHFFFAOYSA-N OCC(=O)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C13H14O3/c1-13(2)6-5-10-7-9(11(15)8-14)3-4-12(10)16-13/h3-7,14H,8H2,1-2H3 1-(2,2-dimethylchromen-6-yl)-2-hydroxyethanone 218.09 86091752 BXGC0040225 Goniothalesdiol A C14H18O5 KDINCHVBSLYDMN-UVLXDEKHSA-N COC(=O)C[C@H]1C[C@H](O)[C@@H]([C@H](O1)c1ccccc1)O InChI=1S/C14H18O5/c1-18-12(16)8-10-7-11(15)13(17)14(19-10)9-5-3-2-4-6-9/h2-6,10-11,13-15,17H,7-8H2,1H3/t10-,11+,13+,14-/m1/s1 methyl 2-[(2R,4S,5S,6R)-4,5-dihydroxy-6-phenyloxan-2-yl]acetate 266.12 16079978 BXGC0040226 Inuviscolide C15H20O3 GTYUWNQOOLJZBM-XLFUENPSSA-N C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1[C@@H](C(=C)C2)CC[C@@]1(C)O InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15-/m1/s1 (3aS,5aS,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one 248.14 176489 CHEMBL521960 BXGC0040227 timosaponin AIII C39H64O13 MMTWXUQMLQGAPC-HRSJJQGESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20+,21-,22+,23-,24-,25-,26+, 740.43 71306914 BXGC0040228 4'-Demethyldeoxypodophyllotoxin C21H20O7 RFDMNXDDRXVJTM-RQUSPXKASA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1 (5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 384.12 160705 CHEMBL89905 BXGC0040229 Anhydroharringtonine C28H35NO8 CKBBXOLKVXFLSX-GRYSOXMCSA-N COC(=O)CC1(CCC(O1)(C)C)C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC InChI=1S/C28H35NO8/c1-26(2)8-9-28(37-26,15-22(30)33-4)25(31)36-24-21(32-3)14-27-7-5-10-29(27)11-6-17-12-19-20(35-16-34-19)13-18(17)23(24)27/h12-14,23-24H,5-11,15-16H2,1-4H3/t23-,24-,27+,28?/m1/s1 513.24 101022088 BXGC0040230 coronarin A C20H28O2 RHCBUXSXDFNUAG-UDMCIFMYSA-N C=C1[C@@H](O)C[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h6-8,11,13,16-18,21H,1,5,9-10,12H2,2-4H3/b7-6+/t16-,17-,18-,20+/m0/s1 (2S,4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol 300.21 24851535 CHEMBL64407 BXGC0040231 n.a C75H109BrN18O22S GUGALNGMVNRENE-VDWUAZQXSA-N OC=N[C@@H](C(=N[C@@H]([C@@H](c1ccc(cc1)Br)O)C(=O)N1CCC[C@H]1C(=N[C@H](C(C)(C)C)C(=N[C@@H](C(CC)(C)C)C(=N[C@@H](C(=N[C@H](C(=N[C@@H](C(=N[C@H]1[C@@H](C)OC(=O)[C@@H](CC(=O)O)N=C(O)[C@H]2CCCN2C(=O)[C@H](N=C([C@@H](N(C1=O)C)CCC(=N)O)O)C(C)C)O)CS(=O)(=O)O)O)CC InChI=1S/C75H109BrN18O22S/c1-12-75(9,10)59(91-67(107)58(74(6,7)8)90-66(106)51-22-17-31-94(51)71(111)56(89-60(100)38(4)82-36-95)57(99)40-23-25-42(76)26-24-40)68(108)84-46(32-41-34-81-44-19-14-13-18-43(41)44)62(102)83-45(20-15-29-80-73(78)79)61(101)86-48(35 1724.69 BXGC0040232 n.a C17H24 WPVVBNZMXAGZCP-ICFOKQHNSA-N CCCCC#CC#C/C=C\CCCCCC=C InChI=1S/C17H24/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,15,17H,1,4-9,11,13H2,2H3/b17-15- 228.19 BXGC0040233 ginsenoside Rg5 C42H70O12 NJUXRKMKOFXMRX-OOFHPJNRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C\CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11-/t23-,24-,25-,26-,27+ (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 766.49 11499199 BXGC0040234 17-Hydroxyheptadeca-5,7,9-Trien-11,13-Diyn-4-One C17H20O2 APVCOKXFZCKIQG-YNQQSWPQSA-N CCCC(=O)/C=C/C=C/C=C/C#CC#CCCCO InChI=1S/C17H20O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,18H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+ (5E,7E,9E)-17-hydroxyheptadeca-5,7,9-trien-11,13-diyn-4-one 256.15 10824982 50094265 CHEMBL421759 BXGC0040235 Epoxyeremopetasinorol C13H20O3 IDTQMVOQRHWPMV-KUUXYREKSA-N O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H]1O[C@]1(C2)C(=O)C InChI=1S/C13H20O3/c1-7-10(15)5-4-9-6-13(8(2)14)11(16-13)12(7,9)3/h7,9-11,15H,4-6H2,1-3H3/t7-,9+,10-,11+,12+,13+/m0/s1 1-[(1aR,1bS,2R,3S,5aR,6aS)-3-hydroxy-1b,2-dimethyl-2,3,4,5,5a,6-hexahydro-1aH-indeno[1,2-b]oxiren-6a-yl]ethanone 224.14 15275909 BXGC0040236 Humulane C15H30 UTJJFHJHTZKQSW-UHFFFAOYSA-N CC1CCCC(C)CCCC(CC1)(C)C InChI=1S/C15H30/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h13-14H,5-12H2,1-4H3 1,1,4,8-tetramethylcycloundecane 210.23 5318100 BXGC0040237 Dahuribirin E C32H30O11 JYGBUNBAQUBPQH-ZAOJZYTHSA-N O=c1ccc2c(o1)cc1c(c2OC[C@H]2O[C@@]3(OC2(C)C)C=Cc2c(O3)cc3c(c2OC[C@H](C(O)(C)C)O)cco3)cco1 InChI=1S/C32H30O11/c1-30(2,35)25(33)15-38-29-18-7-10-32(41-24(18)14-22-20(29)9-12-37-22)42-26(31(3,4)43-32)16-39-28-17-5-6-27(34)40-23(17)13-21-19(28)8-11-36-21/h5-14,25-26,33,35H,15-16H2,1-4H3/t25-,26-,32-/m1/s1 4-[[(2S,4R)-4'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one 590.18 101117859 BXGC0040238 Viscumneoside III C27H32O15 BYALYZGUSBVZQP-JTMXOKNDSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3/t16?,19-,21-,22+,23-,24+,25-,26+,27-/m1/s1 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 596.17 11968306 BXGC0040239 n.a C15H24BrClO GUFLNPTXIUFEGF-OSRDXIQISA-N C=C1CC[C@H](C([C@@]21CC[C@@]([C@H](C2)Cl)(C)O)(C)C)Br InChI=1S/C15H24BrClO/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h11-12,18H,1,5-9H2,2-4H3/t11-,12+,14-,15+/m1/s1 334.07 BXGC0040240 Bletilol B C27H26O7 QDTMSPUGALRFKA-HRFSGMKKSA-N COc1cc2OC[C@@H]([C@@H](c2c2c1c1ccc(cc1CC2)O)OC(=O)C)c1ccc(c(c1)OC)O InChI=1S/C27H26O7/c1-14(28)34-27-20(16-5-9-21(30)22(11-16)31-2)13-33-24-12-23(32-3)25-18-8-6-17(29)10-15(18)4-7-19(25)26(24)27/h5-6,8-12,20,27,29-30H,4,7,13H2,1-3H3/t20-,27+/m1/s1 [(3S,4S)-8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-yl] acetate 462.17 101688453 BXGC0040241 n.a C29H38O14 VNIGELNYIWRIJI-AFIZZAFPSA-N OCCCOC(=O)CCc1cc(OC)c(c(c1)c1cc(CCC(=O)O)cc(c1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC)O InChI=1S/C29H38O14/c1-39-19-12-16(5-7-23(34)41-9-3-8-30)10-17(24(19)35)18-11-15(4-6-22(32)33)13-20(40-2)28(18)43-29-27(38)26(37)25(36)21(14-31)42-29/h10-13,21,25-27,29-31,35-38H,3-9,14H2,1-2H3,(H,32,33)/t21-,25-,26+,27-,29+/m1/s1 610.23 BXGC0040242 4,4'-DIMETHOXYBIPHENYL C14H14O2 UIMPAOAAAYDUKQ-UHFFFAOYSA-N COc1ccc(cc1)c1ccc(cc1)OC InChI=1S/C14H14O2/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12/h3-10H,1-2H3 1-methoxy-4-(4-methoxyphenyl)benzene 214.1 16484 CHEMBL1735271 BXGC0040243 3beta-Acetoxycycloartane-24-ene-1alpha,2alpha-diol C32H52O4 ZXSOZQFDXGTVED-ALLDTQKISA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)[C@@H](O)[C@@H](C2(C)C)OC(=O)C)C)C)C InChI=1S/C32H52O4/c1-19(2)10-9-11-20(3)22-14-15-30(8)24-13-12-23-28(5,6)27(36-21(4)33)25(34)26(35)32(23)18-31(24,32)17-16-29(22,30)7/h10,20,22-27,34-35H,9,11-18H2,1-8H3/t20-,22-,23+,24+,25-,26+,27+,29-,30+,31+,32-/m1/s1 500.39 24770658 CHEMBL256313 BXGC0040244 2-pinene oxide C10H16O NQFUSWIGRKFAHK-UHFFFAOYSA-N CC1(C)C2CC3C(C1C2)(C)O3 InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3 152.12 91508 CHEMBL274511 BXGC0040245 n.a C14H18O3 OWQBRGORYSHPCB-UHFFFAOYSA-N COc1cc(cc(c1O)CC=C(C)C)C(=O)C InChI=1S/C14H18O3/c1-9(2)5-6-11-7-12(10(3)15)8-13(17-4)14(11)16/h5,7-8,16H,6H2,1-4H3 234.13 BXGC0040246 Flavonol glycoside C21H20O8 XUDNWQSXPROHLK-OACYRQNASA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16-,17+,18-,21+/m1/s1 2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 400.12 11953828 BXGC0040247 Phenylacetonitrile C8H7N SUSQOBVLVYHIEX-WGGUOBTBSA-N N#[14C]Cc1ccccc1 InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2/i7+2 2-phenylacetonitrile 117.06 10396829 BXGC0040248 Dimedazol C9H10N2 LJUQGASMPRMWIW-UHFFFAOYSA-N Cc1cc2[nH]cnc2cc1C InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) 5,6-dimethyl-1H-benzimidazole 146.08 675 DB02591 DMD 50208872 CHEMBL351132 BXGC0040249 Hippeastrine C17H17NO5 DGQPIOQRPAGNGB-KDMZPGMDSA-N CN1CCC2=C[C@@H]([C@@H]3[C@H](C12)c1cc2OCOc2cc1C(=O)O3)O InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15?,16+/m0/s1 315.11 10358316 BXGC0040250 Holarrhenine C24H40N2O QESDNCVYXJTJRY-NFKVXLAQSA-N CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H](O)[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C InChI=1S/C24H40N2O/c1-15-19-8-9-20-18-7-6-16-12-17(25(3)4)10-11-23(16,2)21(18)13-22(27)24(19,20)14-26(15)5/h6,15,17-22,27H,7-14H2,1-5H3/t15-,17-,18-,19+,20-,21-,22+,23-,24+/m0/s1 372.31 12310556 BXGC0040251 calarene C15H24 MBIPADCEHSKJDQ-LAKVINJISA-N C[C@H]1CCC=C2[C@]1(C)C1C(C1(C)C)CC2 InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12?,13?,15+/m0/s1 (7S,7aS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene 204.19 6432176 BXGC0040252 Cuparene C15H22 SLKPBCXNFNIJSV-OAHLLOKOSA-N Cc1ccc(cc1)[C@@]1(C)CCCC1(C)C InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m1/s1 1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]benzene 202.17 11084908 BXGC0040253 Dictamnoside M C27H48O14 ZXPNGVZPETVHKU-ZVPIWUCWSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CC[C@]4(C3[C@](C)(O)CC[C@@H]4O)C)C(O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H48O14/c1-25(2,36)11-5-7-26(3)14(29)6-8-27(4,37)22(26)21(11)41-24-20(35)18(33)16(31)13(40-24)10-38-23-19(34)17(32)15(30)12(9-28)39-23/h11-24,28-37H,5-10H2,1-4H3/t11-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22?,23+,24+,26-,27-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1R,2R,4aS,5S,8R)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 596.3 11758227 BXGC0040254 Rataniaphenol I C18H16O3 VSRAHYZSNLDBKG-ONEGZZNKSA-N C/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1O)OC InChI=1S/C18H16O3/c1-3-4-12-5-8-17-13(9-12)10-18(21-17)15-7-6-14(20-2)11-16(15)19/h3-11,19H,1-2H3/b4-3+ 5-methoxy-2-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol 280.11 6440631 50391883 CHEMBL2147424 BXGC0040255 1-hydroxyanthraquinone C14H8O3 BTLXPCBPYBNQNR-UHFFFAOYSA-N Oc1cccc2c1C(=O)c1ccccc1C2=O InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H 1-hydroxyanthracene-9,10-dione 224.05 8512 50025501 CHEMBL501834 BXGC0040256 2-methyl-hexyl propanoate C10H20O2 PNRJMOBQZXQTGB-UHFFFAOYSA-N CCCCC(COC(=O)CC)C InChI=1S/C10H20O2/c1-4-6-7-9(3)8-12-10(11)5-2/h9H,4-8H2,1-3H3 2-methylhexyl propanoate 172.15 14933483 BXGC0040257 taraxerone C30H48O DBCAVZSSFGIHQZ-GYHKJRFHSA-N O=C1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@@]2(C1=CC[C@@]1(C2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20?,22?,23?,27-,28-,29-,30+/m0/s1 (6aR,6aS,8aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one 424.37 45033599 BXGC0040258 n.a C19H20O6 MSTZNVVCBOEAGA-ZZTPXLKCSA-N OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)C(=O)C2 InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2/t12-,14-,15-,16+,17+/m0/s1 344.13 BXGC0040259 Macrophylloside C C19H24O9 HRGUJGCFRGPJOR-QFXBJFAPSA-N OC[C@H]1O[C@@H](OC(=O)c2cc3C=CC(Oc3cc2OC)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H24O9/c1-19(2)5-4-9-6-10(12(25-3)7-11(9)28-19)17(24)27-18-16(23)15(22)14(21)13(8-20)26-18/h4-7,13-16,18,20-23H,8H2,1-3H3/t13-,14-,15+,16-,18+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7-methoxy-2,2-dimethylchromene-6-carboxylate 396.14 10715753 BXGC0040260 Secotanapartholide B C15H18O5 RTOGTHJTQOMSQZ-NHULGOKLSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]1C(=O)C=C[C@]1(C)O InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12-,13-,15-/m0/s1 (4S,5S)-5-[(1S,2S)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one 278.12 10265551 CHEMBL513501 BXGC0040261 Sibirioside B C22H30O13 OXZQUECTKHRQJG-GMXQQWTBSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H30O13/c1-31-12-5-2-11(3-6-12)4-7-15(25)32-9-14-16(26)18(28)19(29)21(33-14)35-22(10-24)20(30)17(27)13(8-23)34-22/h2-7,13-14,16-21,23-24,26-30H,8-10H2,1H3/b7-4+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate 502.17 6326023 BXGC0040262 Borneol lactate C13H22O3 PKKVIPFBICXMFP-UHFFFAOYSA-N O=C(C(O)C)OC1CC2C(C1(C)CC2)(C)C InChI=1S/C13H22O3/c1-8(14)11(15)16-10-7-9-5-6-13(10,4)12(9,2)3/h8-10,14H,5-7H2,1-4H3 (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) 2-hydroxypropanoate 226.16 106971 BXGC0040263 Sinapate C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-M COc1cc(/C=C/C(=O)[O-])cc(c1O)OC InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+ 4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenolate 223.06 54710960 BXGC0040264 cucurbita-5,24-dien-3-ol C30H50O WSPRAEIJBDUDRX-FBJXRMALSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1 (3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 14543446 CHEMBL497823 BXGC0040265 carbamic acid CH3NO2 KXDHJXZQYSOELW-UHFFFAOYSA-N NC(=O)O InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) 61.02 277 DB04261 OUT 50369454 CHEMBL125278 BXGC0040266 Pulcherrin F C22H32O5 DVJYNSFOWSNODP-YGMBCQGGSA-N CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C InChI=1S/C22H32O5/c1-12-14-7-10-26-16(14)11-15-17(12)18(24)19(27-13(2)23)22(25)20(3,4)8-6-9-21(15,22)5/h7,10,12,15,17-19,24-25H,6,8-9,11H2,1-5H3/t12-,15-,17-,18+,19+,21+,22+/m0/s1 [(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate 376.22 54597504 BXGC0040267 Sarcophytonolide F C20H30O3 NBRFECPRHLGZRE-QACWMDKXSA-N C/C/1=C\CC/C(=C/[C@H](O)CC2=C[C@H]([C@@H](CC1)C(C)C)OC2=O)/C InChI=1S/C20H30O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,10,12-13,17-19,21H,5,7-9,11H2,1-4H3/b14-6+,15-10+/t17-,18-,19+/m0/s1 (1S,2S,5E,9E,11R)-11-hydroxy-5,9-dimethyl-2-propan-2-yl-15-oxabicyclo[11.2.1]hexadeca-5,9,13(16)-trien-14-one 318.22 11652644 CHEMBL496844 BXGC0040268 Syringetin C17H14O8 UZMAPBJVXOGOFT-UHFFFAOYSA-M COc1cc(cc(c1O)OC)c1oc2cc([O-])cc(c2c(=O)c1O)O InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-3-olate 345.06 25202456 BXGC0040269 3-Epicorosolic acid C30H48O4 HFGSQOYIOKBQOW-RFMFWNHYSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 472.36 15917998 CHEMBL237535 BXGC0040270 oxyhydrastinine C11H11NO3 WIUVXEAALLSOQN-UHFFFAOYSA-N CN1CCc2c(C1=O)cc1c(c2)OCO1 InChI=1S/C11H11NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5H,2-3,6H2,1H3 6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one 205.07 160522 CHEMBL4168934 BXGC0040271 Lucialdehyde D C30H42O4 KMWGWTNMXOQIAG-OLYQEQHRSA-N O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)/C InChI=1S/C30H42O4/c1-18(17-31)9-8-10-19(2)20-11-14-29(6)26-21(32)15-23-27(3,4)24(34)12-13-28(23,5)25(26)22(33)16-30(20,29)7/h9,17,19-20,23H,8,10-16H2,1-7H3/b18-9+/t19-,20-,23+,28+,29+,30-/m1/s1 (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal 466.31 11511059 BXGC0040272 BBL036436 C21H25NO4 QGNLUOSBJAGYFF-UHFFFAOYSA-N CNCCc1cc(OC)c(c2c1ccc1c2cc(c(c1)OC)OC)OC InChI=1S/C21H25NO4/c1-22-9-8-14-11-19(25-4)21(26-5)20-15(14)7-6-13-10-17(23-2)18(24-3)12-16(13)20/h6-7,10-12,22H,8-9H2,1-5H3 N-methyl-2-(3,4,6,7-tetramethoxyphenanthren-1-yl)ethanamine 355.18 11462401 BXGC0040273 ellagic acid C14H6O8 RZRQAINJLWHLSC-UHFFFAOYSA-N Oc1oc2c(=O)cc(c3c2c2c1c(O)cc(=O)c2oc3O)O InChI=1S/C14H6O8/c15-3-1-5(17)11-9-7(3)13(19)22-12-6(18)2-4(16)8(10(9)12)14(20)21-11/h1-2,15-16,19-20H 302.01 136274461 BXGC0040274 n.a C20H28O4 QMKCRYHPZVAORM-HFLOUUOJSA-N C/C/1=C\CC[C@](C)(O)/C=C/C[C@]2([C@H](C[C@H]3[C@H](C1)OC(=O)C3=C)O2)C InChI=1S/C20H28O4/c1-13-7-5-8-19(3,22)9-6-10-20(4)17(24-20)12-15-14(2)18(21)23-16(15)11-13/h6-7,9,15-17,22H,2,5,8,10-12H2,1,3-4H3/b9-6+,13-7+/t15-,16+,17+,19+,20+/m1/s1 332.2 BXGC0040275 bullatacin C37H66O7 MBABCNBNDNGODA-TVIWBYDISA-N CCCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCC[C@@H](CC1=CC(OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30-,31+,32-,33-,34-,35-,36-/m0/s1 4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 5459105 BXGC0040276 Cyclocaric acid B C30H46O5 CLGZBVHKVNHXPB-UHFFFAOYSA-N OCC1(C)C(=O)C(O)CC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35) 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 486.33 5316242 BXGC0040277 n.a C18H26O11 MPCHHOVJEMEKKG-SGRPUQBOSA-N COC(=O)C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18-/m1/s1 418.15 BXGC0040278 n.a C36H42O10 XZOHHNDEJRVJSL-RVGVOMRMSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)O InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(39)26(38)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27+,28-,29+,34+,35+,36+/m1/s1 634.28 BXGC0040279 n.a C16H24O2 HTWOQGPDBJPHIA-LPEQCFEDSA-N COC/C/1=C/CCC(=C)[C@H]2[C@@H](CC1=O)C(C2)(C)C InChI=1S/C16H24O2/c1-11-6-5-7-12(10-18-4)15(17)8-14-13(11)9-16(14,2)3/h7,13-14H,1,5-6,8-10H2,2-4H3/b12-7-/t13-,14+/m0/s1 248.18 BXGC0040280 (1S,2S)-1,2-Bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol C17H20O6 DFUOJBWSSSODTR-SJKOYZFVSA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)OC)O InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m1/s1 (1S,2S)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol 320.13 12468617 BXGC0040281 (7S,8R)-4-O-(Glycer-2-Yl)-7,9,9'-Trihydroxy-3,3',5'-Trimethoxy-8-O-4'-Neolignan C24H34O10 IXRLOIQOINZSOU-PKTZIBPZSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)OC(CO)CO)O)CO InChI=1S/C24H34O10/c1-30-19-11-16(6-7-18(19)33-17(12-26)13-27)23(29)22(14-28)34-24-20(31-2)9-15(5-4-8-25)10-21(24)32-3/h6-7,9-11,17,22-23,25-29H,4-5,8,12-14H2,1-3H3/t22-,23+/m1/s1 (1S,2R)-1-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol 482.22 46834547 CHEMBL1094140 BXGC0040282 n.a C19H22O7 YOZNVFKYBMWRIK-WAXPSYRMSA-N O=CC(=C)[C@@H]1[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@]1(C=C)COC(=O)C)OC(=O)C InChI=1S/C19H22O7/c1-6-19(9-24-12(4)21)7-14(25-13(5)22)15-11(3)18(23)26-17(15)16(19)10(2)8-20/h6,8,14-17H,1-3,7,9H2,4-5H3/t14-,15+,16+,17-,19+/m0/s1 362.14 BXGC0040283 Shinonomenine C27H43NO BMMRSXNAPFQLLU-SPZGTFFFSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H]2[C@H]3CC[C@H]3[C@H]2CN2C[C@@H](C)CC[C@H]2[C@H]3C)C1)C InChI=1S/C27H43NO/c1-16-4-9-26-17(2)20-7-8-21-22-6-5-18-12-19(29)10-11-27(18,3)25(22)13-23(21)24(20)15-28(26)14-16/h5,16-17,19-26,29H,4,6-15H2,1-3H3/t16-,17-,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1 397.33 15240742 BXGC0040284 (1R,3aS,4S,7aR)-1-((S)-1-hydroxy-2-methylpropyl)-3a-methyl-7-methyleneoctahydro-1H-inden-4-ol C15H26O2 OZBVMKPZPKMEGY-CAEXGNQWSA-N CC([C@@H]([C@@H]1CC[C@]2([C@H]1C(=C)CC[C@@H]2O)C)O)C InChI=1S/C15H26O2/c1-9(2)14(17)11-7-8-15(4)12(16)6-5-10(3)13(11)15/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14+,15-/m1/s1 (1R,3aS,4S,7aR)-1-[(1S)-1-hydroxy-2-methylpropyl]-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol 238.19 21629614 CHEMBL464961 BXGC0040285 (2E,4E,6E)-N-Isopentyl-7-(2-Thienyl)-2,4,6-Heptatrienamide C16H21NOS CDHCPJUXYQLWFD-IZMYCKBJSA-N CC(CCN=C(/C=C/C=C/C=C/c1cccs1)O)C InChI=1S/C16H21NOS/c1-14(2)11-12-17-16(18)10-6-4-3-5-8-15-9-7-13-19-15/h3-10,13-14H,11-12H2,1-2H3,(H,17,18)/b4-3+,8-5+,10-6+ (2E,4E,6E)-N-(3-methylbutyl)-7-thiophen-2-ylhepta-2,4,6-trienamide 275.13 72696080 CHEMBL2442635 BXGC0040286 Salsolinol C10H13NO2 IBRKLUSXDYATLG-WDYAOKGOSA-N Oc1c(O)c([2H])c2c(c1[2H])C([2H])([2H])C(NC2([2H])C)([2H])[2H] InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/i2D2,3D2,4D,5D,6D 1,3,3,4,4,5,8-heptadeuterio-1-methyl-2H-isoquinoline-6,7-diol 179.09 11958010 BXGC0040287 n.a C29H46O5 JOLMDIWNMLOVNX-RLMAIIICSA-N O=C[C@H]1[C@H](C(=O)C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CCC[C@]2(C)CC InChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)21(26)10-13-28(6)22(27)15-24(33)29(7)19(16-30)25(17(2)31)20(14-23(28)29)34-18(3)32/h16,19-25,33H,8-15H2,1-7H3/t19-,20+,21+,22+,23-,24-,25-,26-,27-,28+,29+/m0/s1 474.33 BXGC0040288 6,10,14-Trimethylpentadecan-2-ol C18H38O HTUZNQGPJMIELO-KZNAEPCWSA-N C[C@H](CCCC(C)C)CCC[C@H](CCC[C@H](O)C)C InChI=1S/C18H38O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-19H,6-14H2,1-5H3/t16-,17-,18-/m1/s1 (2R,6R,10R)-6,10,14-trimethylpentadecan-2-ol 270.29 11032943 BXGC0040289 n.a C15H26O2 BIIOUOJJWZXURZ-ARILJUKYSA-N O[C@H]1C[C@@](C)(O)[C@H]2[C@@](C1)(C)CC[C@H](C2)C(=C)C InChI=1S/C15H26O2/c1-10(2)11-5-6-14(3)8-12(16)9-15(4,17)13(14)7-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m1/s1 238.19 BXGC0040290 n.a C17H24O10 RAYZRCGMIDUTKS-XNUBZJDXSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H](OC)OC2=O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10+,11-,12+,13-,14+,16+,17-/m1/s1 388.14 BXGC0040291 Magnoflorine C20H23NO4 YLRXAIKMLINXQY-CYBMUJFWSA-O COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m1/s1 (6aR)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1,11-diol 342.17 929259 BXGC0040292 (1S,6S)-alpha-himachalene C15H24 ZJSIKVDEOWWVEH-KGLIPLIRSA-N CC1=C[C@H]2[C@H](CC1)C(=C)CCCC2(C)C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14+/m1/s1 (4aS,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene 204.19 24798713 BXGC0040293 n.a C20H38O2 WDWBNNBRPVEEOD-YIVOYZHKSA-N C[C@H](CCC/C(=C/C(=O)O)/C)CCC[C@H](CCCC(C)C)C InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15+/t17-,18-/m0/s1 (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enoic acid 310.29 BXGC0040294 1,8-Dihydroxy-2-(hydroxymethyl)-5-methoxyanthraquinone C16H12O6 KCRYZHDWIWWELK-UHFFFAOYSA-N OCc1ccc2c(c1O)C(=O)c1c(C2=O)c(OC)ccc1O InChI=1S/C16H12O6/c1-22-10-5-4-9(18)12-13(10)15(20)8-3-2-7(6-17)14(19)11(8)16(12)21/h2-5,17-19H,6H2,1H3 1,8-dihydroxy-2-(hydroxymethyl)-5-methoxyanthracene-9,10-dione 300.06 14189688 CHEMBL457382 BXGC0040295 n.a C25H26O6 QIUJXSRLJRBVHI-SFHVURJKSA-N CC(=CCc1c2OC[C@H](C(=O)c2c(c2c1OC(C)(C)C=C2)O)c1ccc(cc1O)O)C InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-11,18,26-28H,7,12H2,1-4H3/t18-/m0/s1 422.17 BXGC0040296 Gracillin C45H72O17 YQEMAEKYNNOCBY-IEMDQPGHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1- 884.48 159861 CHEMBL500045 BXGC0040297 3-heptyl-5-methyloxolan-2-one C12H22O2 ZFKUTGNRVJOCIO-UHFFFAOYSA-N CCCCCCCC1CC(OC1=O)C InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3 3-heptyl-5-methyloxolan-2-one 198.16 61990 BXGC0040298 n.a C15H21BrO BILZFZSZRBQMON-ZFWWWQNUSA-N CC1=CC[C@@]2([C@H](C1)O)C(=CC=C(C2(C)C)Br)C InChI=1S/C15H21BrO/c1-10-7-8-15(13(17)9-10)11(2)5-6-12(16)14(15,3)4/h5-7,13,17H,8-9H2,1-4H3/t13-,15-/m0/s1 296.08 BXGC0040299 vescalagin C41H26O26 UDYKDZHZAKSYCO-CIBWSTISSA-N O=C1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 934.07 12302512 BXGC0040300 SINENSIN C21H22O11 UDIXYHJHYVDNOG-JUIPTLLLSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@H](c4ccc(cc4)O)[C@H](C(=O)c3c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17-25,27-29H,7H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1 (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 10456395 BXGC0040301 Cyclohexene, (E)- C12H20 AEIPVORMMZTNMZ-RMKNXTFCSA-N CCCC/C=C/C1CCCC=C1 InChI=1S/C12H20/c1-2-3-4-6-9-12-10-7-5-8-11-12/h6-7,9-10,12H,2-5,8,11H2,1H3/b9-6+ 3-[(E)-hex-1-enyl]cyclohexene 164.16 5358331 BXGC0040302 n.a C30H46O3 MZPNVEOVZSHYMZ-WMUPJWJWSA-N C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21+,22+,23-,27+,28-,29+,30-/m0/s1 454.34 BXGC0040303 n.a C15H26O2 NSIOXFVMCTYIOU-UVIYIIQCSA-N CC([C@@H]1CCC(=C)[C@@H](O)CC[C@](/C=C/1)(C)O)C InChI=1S/C15H26O2/c1-11(2)13-6-5-12(3)14(16)8-10-15(4,17)9-7-13/h7,9,11,13-14,16-17H,3,5-6,8,10H2,1-2,4H3/b9-7+/t13-,14+,15-/m1/s1 (1S,4S,5E,7S)-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-ene-1,4-diol 238.19 44567152 CHEMBL513802 BXGC0040304 n.a C39H64O13 MMTWXUQMLQGAPC-ARGJBTHBSA-N OCC1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2)CCC2C3CC[C@@]3(C2CC2C3[C@H](C)[C@@]3(O2)CCC(CO3)C)C)C)C([C@H]([C@H]1O)O)O[C@@H]1OC(CO)[C@@H]([C@@H](C1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20-,21+,22?,23?,24?,25?,26?, 740.43 BXGC0040305 Indirubin C16H10N2O2 CRDNMYFJWFXOCH-YPKPFQOOSA-N O=C1/C(=C\2/C(=Nc3c2cccc3)O)/Nc2c1cccc2 InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- (3Z)-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one 262.07 7392 CHEMBL1276127 BXGC0040306 Vitrofolal E C19H16O5 ASJBFNXTDMUMBC-UHFFFAOYSA-N O=Cc1cc2cc(OC)c(cc2c(c1)c1ccc(c(c1)OC)O)O InChI=1S/C19H16O5/c1-23-18-7-12(3-4-16(18)21)14-6-11(10-20)5-13-8-19(24-2)17(22)9-15(13)14/h3-10,21-22H,1-2H3 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde 324.1 10947295 CHEMBL486412 BXGC0040307 Lutein-3-palmitate C56H86O3 MLNBLHZHPFTDGG-STIMEWSDSA-N CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(/C=C\C=C(/C=C/C1C(=CC(CC1(C)C)O)C)\C)\C)/C)/C)C InChI=1S/C56H86O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-54(58)59-51-41-49(7)53(56(10,11)43-51)39-37-47(5)34-28-32-45(3)30-26-25-29-44(2)31-27-33-46(4)36-38-52-48(6)40-50(57)42-55(52,8)9/h25-34,36-40,50-52,57H,12-24,35,41-43H2,1-11H3/b26-25+,31-27-, [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate 806.66 5319113 BXGC0040308 Altissimacoumarin C C21H28O7 NIDLLNZZMATZKI-IIBYNOLFSA-N COc1cc2ccc(=O)oc2c(c1OC[C@H]([C@@](CCC=C(C)C)(O)C)O)OC InChI=1S/C21H28O7/c1-13(2)7-6-10-21(3,24)16(22)12-27-19-15(25-4)11-14-8-9-17(23)28-18(14)20(19)26-5/h7-9,11,16,22,24H,6,10,12H2,1-5H3/t16-,21-/m1/s1 7-[(2R,3R)-2,3-dihydroxy-3,7-dimethyloct-6-enoxy]-6,8-dimethoxychromen-2-one 392.18 60201873 CHEMBL2071525 BXGC0040309 Hyrtiolide C25H38O5 GAQSWPYYPSDAAV-ZOBQAXMWSA-N O[C@@H]1OC(=O)C2=C1[C@@]1(C)[C@H](O)C[C@H]3[C@@]([C@@H]1C[C@H]2O)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C InChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,21,26-27,29H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,21-,23+,24-,25-/m1/s1 (1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one 418.27 10693349 CHEMBL1078884 BXGC0040310 Farnesol C15H26O CRDAMVZIKSXKFV-FBXUGWQNSA-N OC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11- (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol 222.2 1549107 DB02509 FOH BXGC0040311 n.a C25H34O10 VUJGHSQLWAWOCJ-ADBYABRMSA-N CO[C@@]12OC(=O)C=C2[C@]2([C@](C(=O)C1)(O)[C@@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)CC([C@@]1(CC2)O)(C)C)C InChI=1S/C25H34O10/c1-13(26)33-15-11-20(3,4)24(30)9-8-21(5)16-10-18(29)35-23(16,32-7)12-17(28)25(21,31)22(24,6)19(15)34-14(2)27/h10,15,19,30-31H,8-9,11-12H2,1-7H3/t15-,19+,21+,22+,23-,24-,25+/m1/s1 494.22 BXGC0040312 13beta,28-Epoxy-23-hydroxyursane-3,12-dione C30H46O4 CBIGIHWLWLFSFS-BFZITLCKSA-N OC[C@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC(=O)[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@@H](CC1)C)CO2)C)C InChI=1S/C30H46O4/c1-18-7-12-29-14-13-28(6)27(5)11-8-20-25(3,10-9-22(32)26(20,4)16-31)21(27)15-23(33)30(28,34-17-29)24(29)19(18)2/h18-21,24,31H,7-17H2,1-6H3/t18-,19+,20-,21-,24-,25+,26+,27-,28+,29-,30+/m1/s1 470.34 101485480 BXGC0040313 Chamaemeloside C27H28O14 WWGLAVUKYJELNJ-XVNLUTQYSA-N OC(=O)CC(CC(=O)OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O)(O)C InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)/t19?,23-,24+,25?,26-,27?/m1/s1 3-hydroxy-3-methyl-5-oxo-5-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid 576.15 44257857 BXGC0040314 n.a C15H24 GAIBLDCXCZKKJE-NWYXHMAXSA-N C/C/1=C\CCC(=C)C=CC(CC1)C(C)C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8?,14-7+ (1E)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene 204.19 BXGC0040315 Porsapogenin 8 C92H148O47 TXELVMINRBTFCE-JBZAFDRPSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H] InChI=1S/C92H148O47/c1-14-88(10,139-81-68(117)58(107)50(99)34(3)123-81)21-15-16-33(2)75(119)131-49-26-92(85(120)138-84-74(62(111)55(104)42(29-95)129-84)137-80-69(118)71(134-78-66(115)59(108)53(102)40(27-93)126-78)70(36(5)125-80)133-77-65(114)56(105)43(30- [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R, 2004.92 21638100 CHEMBL526501 BXGC0040316 coronarin D C20H30O3 DYYYQLXAGIXUGM-JQFPLDQISA-N OC1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16-,17?,20+/m0/s1 (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one 318.22 71595339 BXGC0040317 Avrainvilleol C14H12Br2O4 JAJYCHVUMIGCEE-UHFFFAOYSA-N OCc1cc(Br)c(c(c1Cc1ccc(c(c1)Br)O)O)O InChI=1S/C14H12Br2O4/c15-10-4-7(1-2-12(10)18)3-9-8(6-17)5-11(16)14(20)13(9)19/h1-2,4-5,17-20H,3,6H2 6-bromo-3-[(3-bromo-4-hydroxyphenyl)methyl]-4-(hydroxymethyl)benzene-1,2-diol 401.91 159086 CHEMBL460434 BXGC0040318 n.a C27H41NO4 RGTMFUMMFMNSOX-ZFSYBBPOSA-N C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@@]1([C@@H]2C)CC[C@@H]2C(=C1C)C(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@H](O)C[C@H](C2)O InChI=1S/C27H41NO4/c1-13-9-20-24(28-12-13)15(3)27(32-20)8-7-18-19-6-5-16-10-17(29)11-21(30)26(16,4)23(19)25(31)22(18)14(27)2/h13,15-21,23-24,28-30H,5-12H2,1-4H3/t13-,15+,16+,17-,18-,19-,20+,21+,23+,24-,26+,27-/m0/s1 (1R,3S,3'R,3'aS,4aR,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one 443.3 16723933 BXGC0040319 barbaloin C21H22O9 AFHJQYHRLPMKHU-OSYMLPPYSA-N OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1 (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 418.13 12305761 CHEMBL2103763 BXGC0040320 n.a C17H18O4 ZCEJMYRSDSVCRY-HDGYGEJMSA-N OC[C@@H]([C@@H](c1ccc(cc1)O)O)/C=C/c1ccc(cc1)O InChI=1S/C17H18O4/c18-11-14(4-1-12-2-7-15(19)8-3-12)17(21)13-5-9-16(20)10-6-13/h1-10,14,17-21H,11H2/b4-1+/t14-,17+/m0/s1 286.12 BXGC0040321 Jinkohol II C15H26O KTMJGGMQCFLMFK-HYFYGGESSA-N OC[C@H]1[C@H]2CC[C@]3(C2)[C@H](C1(C)C)CC[C@H]3C InChI=1S/C15H26O/c1-10-4-5-13-14(2,3)12(9-16)11-6-7-15(10,13)8-11/h10-13,16H,4-9H2,1-3H3/t10-,11+,12+,13+,15-/m1/s1 222.2 10889508 BXGC0040322 n.a C20H26O8 PRWONPKNTLADRL-JSNMRZPZSA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C[C@H](CO)O InChI=1S/C20H26O8/c1-26-17-9-13(4-5-15(17)24)20(25)19(11-22)28-16-6-3-12(7-14(23)10-21)8-18(16)27-2/h3-6,8-9,14,19-25H,7,10-11H2,1-2H3/t14-,19-,20-/m1/s1 394.16 BXGC0040323 Fargesone C C21H22O6 WYVJMGLRFFOZES-UHFFFAOYSA-N C=CCC1=CC(OC)(C(=CC1=O)OC)C(C(=O)c1ccc2c(c1)OCO2)C InChI=1S/C21H22O6/c1-5-6-15-11-21(25-4,19(24-3)10-16(15)22)13(2)20(23)14-7-8-17-18(9-14)27-12-26-17/h5,7-11,13H,1,6,12H2,2-4H3 4-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one 370.14 14130915 BXGC0040324 Rubraxanthone C24H26O6 JLTSTSRANGPLOQ-RIYZIHGNSA-N COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)c(=O)c1c(o2)cc(cc1O)O InChI=1S/C24H26O6/c1-13(2)6-5-7-14(3)8-9-16-21-20(12-18(27)24(16)29-4)30-19-11-15(25)10-17(26)22(19)23(21)28/h6,8,10-12,25-27H,5,7,9H2,1-4H3/b14-8+ 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-2-methoxyxanthen-9-one 410.17 9953366 CHEMBL458846 BXGC0040325 n.a C18H28O3 UCVKCMREOJPPIO-MRXNPFEDSA-N CCCCCCCCCc1cc(=O)c2c(o1)[C@H](O)CCC2 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-10-14-13-17(20)15-11-9-12-16(19)18(15)21-14/h13,16,19H,2-12H2,1H3/t16-/m1/s1 292.2 BXGC0040326 n.a C25H26O13 WKUPABLMUDSFFT-YZQASPGFSA-N COc1cc(ccc1O)c1oc2cc(OC)cc(c2c(=O)c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C25H26O13/c1-10(26)35-9-17-19(29)21(31)22(32)25(37-17)38-24-20(30)18-14(28)7-12(33-2)8-16(18)36-23(24)11-4-5-13(27)15(6-11)34-3/h4-8,17,19,21-22,25,27-29,31-32H,9H2,1-3H3/t17-,19-,21+,22-,25+/m1/s1 534.14 BXGC0040327 drypemolundein B C30H48O2 KRAXVKNLVSFKDW-QMMSWEJTSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)C(=O)C[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H48O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(6)16-15-26(4)14-13-25(2,3)17-23(26)29(28,7)18-24(32)30(21,22)8/h19,21-23H,9-18H2,1-8H3/t19-,21+,22+,23+,26+,27+,28+,29-,30-/m0/s1 (4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicene-3,14-dione 440.37 101084580 BXGC0040328 phytocassane E C20H28O3 MMRGGLJWHXYKLZ-ALKYXNQTSA-N C=CC1=CC(=O)[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)[C@H](O)CC(=O)C1(C)C InChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3/t11-,13-,15-,17+,18+,20+/m0/s1 (4R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione 316.2 10519496 BXGC0040329 Di-tert-butyl phthalate C16H22O4 RYCNBIYTZSGSPI-UHFFFAOYSA-N O=C(c1ccccc1C(=O)OC(C)(C)C)OC(C)(C)C InChI=1S/C16H22O4/c1-15(2,3)19-13(17)11-9-7-8-10-12(11)14(18)20-16(4,5)6/h7-10H,1-6H3 ditert-butyl benzene-1,2-dicarboxylate 278.15 121712 BXGC0040330 ficusal C18H18O6 FHRVWMUANLCTEE-DYVFJYSZSA-N O=Cc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O InChI=1S/C18H18O6/c1-22-15-7-11(3-4-14(15)21)17-13(9-20)12-5-10(8-19)6-16(23-2)18(12)24-17/h3-8,13,17,20-21H,9H2,1-2H3/t13-,17+/m1/s1 (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde 330.11 10496641 CHEMBL2436614 BXGC0040331 2,7-dimethyloct-3-en-5-yne C10H16 FGLNIYXXYPEICN-ALCCZGGFSA-N CC(/C=C\C#CC(C)C)C InChI=1S/C10H16/c1-9(2)7-5-6-8-10(3)4/h5,7,9-10H,1-4H3/b7-5- (Z)-2,7-dimethyloct-3-en-5-yne 136.13 5368770 BXGC0040332 (3S,4S)-4-[(3,4-Dimethoxyphenyl)Methyl]-3-[(4-Hydroxy-3-Methoxyphenyl)Methyl]Oxolan-2-One C21H24O6 NQWVSMVXKMHKTF-CVEARBPZSA-N COc1cc(ccc1OC)C[C@@H]1COC(=O)[C@H]1Cc1ccc(c(c1)OC)O InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m1/s1 (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 372.16 28125531 CHEMBL369142 BXGC0040333 n.a C24H20O13 CYDBPEVEMHNOKI-TUDFTFLDSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2Oc2cc(O)c(c4c2ccc(=O)o4)O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H20O13/c25-8-14-18(30)19(31)20(32)24(35-14)34-12-4-1-9-2-5-15(27)36-21(9)23(12)33-13-7-11(26)17(29)22-10(13)3-6-16(28)37-22/h1-7,14,18-20,24-26,29-32H,8H2/t14-,18-,19+,20-,24-/m1/s1 7,8-dihydroxy-5-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxychromen-2-one 516.09 56955152 BXGC0040334 n.a C41H26O26 GXNAJCYGMNREKO-DVHASCOZSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)32-13(63-41(35)61)5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,4 934.07 BXGC0040335 SCULPONIN K C20H30O6 RIUMTXABLIPQRZ-UJPFJTDISA-N OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@@](O)(OC2)[C@]12[C@H]3[C@@H](O)C[C@H](C1)C(=C)[C@H]2O InChI=1S/C20H30O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h11-16,21-25H,1,3-9H2,2H3/t11-,12+,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 366.2 102298137 BXGC0040336 Pterocarpin C17H14O5 YLZYAUCOYZKLMA-SJCJKPOMSA-N COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1 InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1 298.08 1715306 CHEMBL242128 BXGC0040337 3-Undecanol C11H24O HCARCYFXWDRVBZ-UHFFFAOYSA-N CCCCCCCCC(CC)O InChI=1S/C11H24O/c1-3-5-6-7-8-9-10-11(12)4-2/h11-12H,3-10H2,1-2H3 undecan-3-ol 172.18 98970 BXGC0040338 2-deacetoxytaxinine J C37H46O10 MIJTXBNFQDJTPL-PXORYUGNSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](C[C@@H](C2)C1(C)C)OC(=O)C)C InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+/t27-,28-,29+,30+,31+,34-,35+,37+/m1/s1 650.31 14192854 CHEMBL77199 BXGC0040339 Colubrin C48H76O18 GMXFLRRGERPSCK-WKQWSFPCSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)64-41-37(61-23(3)50)34(54)28(19-59-41)63-42-38(35(55)33(53)27(17-49)62-42)65-40-36(56)32(52)26(51)18-58-40/h15,24-42,49,51-57H 940.5 11968373 BXGC0040340 Saikogenin C C30H48O3 YBOARTSXXLBKCV-WTNJYQGSSA-N OC[C@@]12CCC(CC2=C2[C@](C[C@@H]1O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H](C3(C)C)O)(C)C InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8-9,21-24,31-33H,10-18H2,1-7H3/t21-,22+,23-,24-,27-,28+,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol 456.36 12315171 BXGC0040341 Cauloside D C53H86O22 UEHILKCNLIKLEV-MJWQCEGASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CCC5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)C4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)1 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6bR,9R,10S,12aR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R, 1074.56 11968343 BXGC0040342 n.a C21H26O3 XHSZGHYQJFZVDN-LJQANCHMSA-N O[C@@H]1CCCc2c1oc(CCCCCCc1ccccc1)cc2=O InChI=1S/C21H26O3/c22-19-14-8-13-18-20(23)15-17(24-21(18)19)12-7-2-1-4-9-16-10-5-3-6-11-16/h3,5-6,10-11,15,19,22H,1-2,4,7-9,12-14H2/t19-/m1/s1 326.19 BXGC0040343 Reneirin 2 C23H38O PXNZWMXNALHOOM-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCCCCC#CC#CCO InChI=1S/C23H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24/h7-8,24H,2-6,9-18,23H2,1H3/b8-7- (Z)-tricos-16-en-2,4-diyn-1-ol 330.29 23425023 BXGC0040344 Forsythoside B C34H44O19 JMBINOWGIHWPJI-NEPNWHKHSA-N OCC1(O)CO[C@@H]([C@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22-,24- [(2R,3R,4R,5R,6R)-2-[[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 756.25 44429859 50377907 CHEMBL393292 BXGC0040345 Secoabietane dialdehyde C20H28O3 WFKAJHXRTWDPAT-AZUAARDMSA-N O=C[C@H]1C(C)(C)CCC[C@]1(C)c1cc(O)c(cc1C=O)C(C)C InChI=1S/C20H28O3/c1-13(2)15-9-14(11-21)16(10-17(15)23)20(5)8-6-7-19(3,4)18(20)12-22/h9-13,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1 2-[(1S,2S)-2-formyl-1,3,3-trimethylcyclohexyl]-4-hydroxy-5-propan-2-ylbenzaldehyde 316.2 15404650 CHEMBL226185 BXGC0040346 n.a C27H36O4 PTWKRUJSHFVLJF-GVVWVFJASA-N COc1ccc2c(c1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CCC[C@]1(C)C(=O)OC3 InChI=1S/C27H36O4/c1-24-12-8-21-25(2)10-5-11-27(21,16-30-23(25)28)20(24)9-13-26(3)22(24)15-17-14-18(29-4)6-7-19(17)31-26/h6-7,14,20-22H,5,8-13,15-16H2,1-4H3/t20-,21-,22-,24+,25-,26-,27-/m0/s1 424.26 11316222 BXGC0040347 n.a C26H32O9 AELVJBIXVGTXMM-GOSISDBHSA-N CCCC(=O)c1c(O)c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(c(c1O)C[C@H](C(=C)C)O)O InChI=1S/C26H32O9/c1-7-8-17(28)20-23(32)14(22(31)15(24(20)33)10-18(29)11(2)3)9-16-25(34)19(13(5)27)21(30)12(4)26(16)35-6/h18,29-34H,2,7-10H2,1,3-6H3/t18-/m1/s1 488.2 BXGC0040348 n.a C29H38O3 LOUZXPCOHWEXGD-FIJJWVBISA-N C=CC(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)COC(=O)/C=C\c1ccc(cc1)O InChI=1S/C29H38O3/c1-6-21(2)8-15-25-22(3)9-16-26-28(4,18-7-19-29(25,26)5)20-32-27(31)17-12-23-10-13-24(30)14-11-23/h6,10-14,17,25-26,30H,1-3,7-9,15-16,18-20H2,4-5H3/b17-12-/t25-,26-,28+,29+/m1/s1 434.28 BXGC0040349 Procurcumenol C15H22O2 RHBOHEXDGUVIIY-WHOFXGATSA-N CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1 (3S,3aS,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one 234.16 189061 50429858 CHEMBL2332430 BXGC0040350 5,6,3'-Trihydroxy-3,7,4'-Trimethoxyflavone C18H16O8 UQBUUCDVKDSHCE-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one 360.08 442621 CHEMBL1085428 BXGC0040351 Carvone oxide C10H14O2 YGMNGQDLUQECTO-FKTZTGRPSA-N CC(=C)[C@@H]1CC(=O)[C@@]2([C@H](C1)O2)C InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9+,10-/m1/s1 (1S,3S,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-5-one 166.1 11829800 BXGC0040352 fagaramide C14H17NO3 WKWYNAMJWDRHBP-GQCTYLIASA-N CC(CN=C(/C=C/c1ccc2c(c1)OCO2)O)C InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b6-4+ (E)-3-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide 247.12 5281772 CHEMBL252709 BXGC0040353 Eicosenoic acid C20H38O2 FIKTURVKRGQNQD-VHEBQXMUSA-N CCCCCCCCCCCCCCCCC/C=C/C(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/b19-18+ (E)-icos-2-enoic acid 310.29 6438157 CHEMBL4282100 BXGC0040354 n.a C27H46O5 ZQJLJTBAWSHGIA-LXLXNTBOSA-N CC(CC[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@H]1[C@H]2CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)O)C InChI=1S/C27H46O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h15-21,23-24,28,30-32H,6-14H2,1-5H3/t16-,17+,18+,19+,20-,21+,23+,24-,25+,26+,27+/m0/s1 450.33 BXGC0040355 Coniferin C16H22O8 SFLMUHDGSQZDOW-JNDSXIQISA-N OC/C=C\c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2-/t12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(Z)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol 342.13 91895380 BXGC0040356 Chasmaconitine C34H47NO9 SENAVQJHBYGFIW-QXJVXYSCSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC InChI=1S/C34H47NO9/c1-7-35-17-31(18-39-3)14-13-22(40-4)34-21-15-32(38)23(41-5)16-33(44-19(2)36,25(28(34)35)26(42-6)27(31)34)24(21)29(32)43-30(37)20-11-9-8-10-12-20/h8-12,21-29,38H,7,13-18H2,1-6H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1 613.33 101600179 BXGC0040357 n.a C20H14O5 VYVPBGHHIYVSRP-UHFFFAOYSA-N COc1cc2C(=O)OC(=O)c3c2c(c1OC)c(cc3)c1ccccc1 InChI=1S/C20H14O5/c1-23-15-10-14-16-13(19(21)25-20(14)22)9-8-12(17(16)18(15)24-2)11-6-4-3-5-7-11/h3-10H,1-2H3 334.08 45273559 CHEMBL564438 BXGC0040358 Lobaric Acid C25H28O8 JHEWMLHQNRHTQX-UHFFFAOYSA-N CCCCCc1c2Oc3cc(OC)cc(c3C(=O)Oc2cc(c1C(=O)O)O)C(=O)CCCC InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29) 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid 456.18 73157 50294526 CHEMBL551842 BXGC0040359 Clausenawalline I C18H15NO2 CRDPWFBUQAXUOR-UHFFFAOYSA-N O=Cc1ccc2c(c1)c1c([nH]2)ccc2c1C=CC(O2)(C)C InChI=1S/C18H15NO2/c1-18(2)8-7-12-16(21-18)6-5-15-17(12)13-9-11(10-20)3-4-14(13)19-15/h3-10,19H,1-2H3 3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carbaldehyde 277.11 71623858 BXGC0040360 PRMCTXHFPWJOSP-UHFFFAOYSA-N C9H16O PRMCTXHFPWJOSP-UHFFFAOYSA-N O=CC1CCCCC1(C)C InChI=1S/C9H16O/c1-9(2)6-4-3-5-8(9)7-10/h7-8H,3-6H2,1-2H3 2,2-dimethylcyclohexane-1-carbaldehyde 140.12 13493680 BXGC0040361 n.a C21H32O3 VWXXNOHWGGYBTR-HSAJIGOESA-N CO[C@H]1C/C=C(\C)/CC/C=C(/CC[C@@H]2[C@@H](/C=C/1\C(=O)O)C2(C)C)\C InChI=1S/C21H32O3/c1-14-7-6-8-15(2)10-12-19(24-5)16(20(22)23)13-18-17(11-9-14)21(18,3)4/h7,10,13,17-19H,6,8-9,11-12H2,1-5H3,(H,22,23)/b14-7+,15-10+,16-13-/t17-,18-,19+/m1/s1 (1R,4E,8E,11S,12Z,14R)-11-methoxy-4,8,15,15-tetramethylbicyclo[12.1.0]pentadeca-4,8,12-triene-12-carboxylic acid 332.24 53496645 BXGC0040362 Odoricarpan C18H18O6 YVRAOSSDJCUVDM-UHFFFAOYSA-N COc1c(OC)ccc2c1OCC1C2Oc2c1ccc(c2O)OC InChI=1S/C18H18O6/c1-20-12-6-4-9-11-8-23-17-10(15(11)24-16(9)14(12)19)5-7-13(21-2)18(17)22-3/h4-7,11,15,19H,8H2,1-3H3 3,4,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-10-ol 330.11 10314548 BXGC0040363 N2-Methyltetrandrine C39H45N2O6 VCYHETOWRGYJEE-CONSDPRKSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3[N+](CC2)(C)C)ccc4OC)cc1)C InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-34-20-25(10-13-32(34)42-4)19-31-37-27(15-17-41(31,2)3)22-36(44-6)38(45-7)39(37)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31-/m0/s1 637.33 14753654 BXGC0040364 Artesunate C19H28O8 FIHJKUPKCHIPAT-AHIGJZGOSA-N OC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1 384.18 6917864 DB09274 D95 CHEMBL361497 BXGC0040365 4-Methylhexyl 2-methylbutanoate C12H24O2 JIRUNGNWQRCSRR-UHFFFAOYSA-N CCC(CCCOC(=O)C(CC)C)C InChI=1S/C12H24O2/c1-5-10(3)8-7-9-14-12(13)11(4)6-2/h10-11H,5-9H2,1-4H3 4-methylhexyl 2-methylbutanoate 200.18 86043729 BXGC0040366 macranthoidin B C65H106O32 BGTCFSJRFQXBHW-NILOTJIWSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC2CC[C@]3(C(C2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C InChI=1S/C65H106O32/c1-25-36(70)41(75)47(81)54(88-25)96-52-51(95-56-49(83)44(78)39(73)30(21-68)91-56)32(93-55-48(82)43(77)38(72)29(20-67)90-55)23-87-58(52)94-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6) [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-[(2S,3R,4R, 1398.67 44146564 BXGC0040367 7-Methoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-6-Ol C11H15NO2 VKAPHOQGGQKBAI-UHFFFAOYSA-N COc1cc2CN(C)CCc2cc1O InChI=1S/C11H15NO2/c1-12-4-3-8-5-10(13)11(14-2)6-9(8)7-12/h5-6,13H,3-4,7H2,1-2H3 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol 193.11 2752173 50006639 CHEMBL3235514 BXGC0040368 Corymbocoumarin C21H24O7 KLUTZDJBVDPOFE-PMACEKPBSA-N CC(CC(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C)(C)C)C InChI=1S/C21H24O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m0/s1 [(9S,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate 388.15 969471 BXGC0040369 n.a C20H32O UIFUEZJMOQTFLI-JDWBEMNESA-N C/C/1=C\CC[C@@]2(C)O[C@@H]2CC/C(=C/C=C(\CC1)/C(C)C)/C InChI=1S/C20H32O/c1-15(2)18-11-8-16(3)7-6-14-20(5)19(21-20)13-10-17(4)9-12-18/h7,9,12,15,19H,6,8,10-11,13-14H2,1-5H3/b16-7+,17-9+,18-12+/t19-,20-/m1/s1 288.25 BXGC0040370 n.a C15H26O3 UMXJEXAFNWMBJX-RBQFQAMWSA-N OCC1=C[C@H](C)[C@@H]2[C@H]([C@@H]([C@@H]1CO)O)CC(C2)(C)C InChI=1S/C15H26O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,9,11-14,16-18H,5-8H2,1-3H3/t9-,11+,12+,13+,14-/m0/s1 254.19 BXGC0040371 Colpuchol acetate C16H18O3 JGGUIQGOWAWQNA-SNAWJCMRSA-N CC(=O)OC/C=C/c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C16H18O3/c1-12(17)18-10-4-5-13-6-7-15-14(11-13)8-9-16(2,3)19-15/h4-9,11H,10H2,1-3H3/b5-4+ [(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enyl] acetate 258.13 10491431 BXGC0040372 callicarpic acid A C20H30O2 YJZGFOZCXWCRQH-BJLQDIEVSA-N OC(=O)CC[C@]1(C)[C@H]2CCC(=CC2=CC[C@H]1C(=C)C)C(C)C InChI=1S/C20H30O2/c1-13(2)15-6-9-18-16(12-15)7-8-17(14(3)4)20(18,5)11-10-19(21)22/h7,12-13,17-18H,3,6,8-11H2,1-2,4-5H3,(H,21,22)/t17-,18-,20-/m0/s1 3-[(1S,2S,8aR)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]propanoic acid 302.22 25243667 CHEMBL553670 BXGC0040373 n.a C40H36O28 GYYSTLOTWJJMMH-UNLCTVAQSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O)c(c3O)O)O)O InChI=1S/C40H36O28/c41-12-1-8(2-13(42)21(12)45)35(57)68-40-32(56)34-26(50)18(66-40)7-62-36(58)9-3-14(43)22(46)27(51)19(9)20-10(38(60)67-34)5-16(24(48)28(20)52)64-33-11(4-15(44)23(47)30(33)54)37(59)63-6-17-25(49)29(53)31(55)39(61)65-17/h1-5,17-18,25-26,29, 964.14 BXGC0040374 cis-19-Hydroxyabienol C20H34O2 SYDAZCMKEWZACM-PWYOGPCMSA-N C=C/C(=C\C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CO)/C InChI=1S/C20H34O2/c1-6-15(2)8-9-17-19(4)12-7-11-18(3,14-21)16(19)10-13-20(17,5)22/h6,8,16-17,21-22H,1,7,9-14H2,2-5H3/b15-8-/t16-,17+,18+,19-,20+/m0/s1 (1R,2R,4aR,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 306.26 16062727 BXGC0040375 Isosalvianolic Acid C C26H20O10 AVGRZVZQTALJJF-VURDRKPISA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C=Cc1c(O2)cc(c(c1)O)O)O InChI=1S/C26H20O10/c27-17-6-1-13(9-19(17)29)10-23(26(33)34)35-24(32)8-4-14-3-7-18(28)25-16(14)5-2-15-11-20(30)21(31)12-22(15)36-25/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1 (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoyl]oxypropanoic acid 492.11 44566967 CHEMBL464633 BXGC0040376 n.a C30H38O7 SGVKVTHSMHIGBU-AODGRDBQSA-N C/C=C(\C(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C2=C)[C@@H](CC2=CC[C@@H]3C[C@H]2C3(C)C)[C@H](C2=CC(=O)[C@]([C@@H]1O)(C)O2)C)/C InChI=1S/C30H38O7/c1-8-14(2)27(33)36-25-23-16(4)28(34)35-24(23)19(11-17-9-10-18-12-20(17)29(18,5)6)15(3)21-13-22(31)30(7,37-21)26(25)32/h8-9,13,15,18-20,23-26,32H,4,10-12H2,1-3,5-7H3/b14-8-/t15-,18-,19+,20-,23+,24+,25+,26-,30+/m1/s1 510.26 BXGC0040377 n.a C15H24O BDRJJYPGRSKGEP-BHPKHCPMSA-N OC[C@@H]1[C@H]2CCC(=C)[C@]32CC[C@@H](C1(C)C)C3 InChI=1S/C15H24O/c1-10-4-5-12-13(9-16)14(2,3)11-6-7-15(10,12)8-11/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13-,15+/m1/s1 220.18 BXGC0040378 Esculentoside C C42H66O15 NMDFCFOQBAHNPV-IYYMCCNASA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(CC2)C(=O)OC)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22?,23-,24-, 10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 810.44 11968457 BXGC0040379 Methyl neochebulagate C42H34O28 MSOALRYEOUDOTB-CRQHAJNRSA-N COC(=O)[C@H]1OC(=O)c2c(C1C(C(=O)O[C@@H]1[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]1[C@H]([C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c4O)O)O)O)CC(=O)O)c(O)c(c(c2)O)O InChI=1S/C42H34O28/c1-64-41(63)34-24(23-12(38(60)68-34)6-18(47)28(53)31(23)56)13(7-20(48)49)40(62)67-33-19-8-65-37(59)10-4-16(45)26(51)29(54)21(10)22-11(5-17(46)27(52)30(22)55)39(61)69-35(33)32(57)42(66-19)70-36(58)9-2-14(43)25(50)15(44)3-9/h2-6,13,19,24, 986.12 102193746 BXGC0040380 Forsythoside G C35H46O19 NYBPGKNJOODSEN-WJNRCRFESA-N CO[C@H]1[C@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OC[C@]1(O)CO InChI=1S/C35H46O19/c1-16-25(42)26(43)27(44)33(51-16)54-30-28(45)32(48-10-9-18-4-7-20(38)22(40)12-18)52-23(13-49-34-31(47-2)35(46,14-36)15-50-34)29(30)53-24(41)8-5-17-3-6-19(37)21(39)11-17/h3-8,11-12,16,23,25-34,36-40,42-46H,9-10,13-15H2,1-2H3/b8-5+/t16-,2 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-methoxyoxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 770.26 101231533 BXGC0040381 orixalone A C17H21NO4 DIUJWBJYQHUELV-UHFFFAOYSA-N COc1c(CC(=O)C(C)C)c(=O)n(c2c1cccc2OC)C InChI=1S/C17H21NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10H,9H2,1-5H3 4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobutyl)quinolin-2-one 303.15 11278088 CHEMBL522635 BXGC0040382 3,5-Dimethyl-4-methoxybenzoic acid C10H12O3 WXVQURJGDUNJCS-UHFFFAOYSA-N COc1c(C)cc(cc1C)C(=O)O InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12) 4-methoxy-3,5-dimethylbenzoic acid 180.08 88944 BXGC0040383 sappanchalcone C16H14O5 JVGNTXGHBHMJDO-QHHAFSJGSA-N COc1cc(O)ccc1C(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H14O5/c1-21-16-9-11(17)4-5-12(16)13(18)6-2-10-3-7-14(19)15(20)8-10/h2-9,17,19-20H,1H3/b6-2+ (E)-3-(3,4-dihydroxyphenyl)-1-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one 286.08 5319493 CHEMBL476986 BXGC0040384 Thujyl alcohol C10H18O DZVXRFMREAADPP-HTEYAMCKSA-N O[C@H]1CC2(C(C1C)C2)C(C)C InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7?,8?,9-,10?/m0/s1 (3S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 154.14 6432367 BXGC0040385 Cephalotaxine alpha-N-oxide C18H21NO5 AZWNRVNQMXFTSX-YRXWBPOGSA-N COC1=C[C@]23[C@@H]([C@@H]1O)c1cc4OCOc4cc1CCN3(=O)CCC2 InChI=1S/C18H21NO5/c1-22-15-9-18-4-2-5-19(18,21)6-3-11-7-13-14(24-10-23-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/t16-,17-,18+,19+/m1/s1 331.14 637173 CHEMBL517318 BXGC0040386 Picrasidine K C18H23N3O2 WHNDNAFSCNSTCW-UHFFFAOYSA-N CCN(CCc1ncc(c2c1[nH]c1c2cccc1O)OC)CC InChI=1S/C18H23N3O2/c1-4-21(5-2)10-9-13-18-16(15(23-3)11-19-13)12-7-6-8-14(22)17(12)20-18/h6-8,11,20,22H,4-5,9-10H2,1-3H3 1-[2-(diethylamino)ethyl]-4-methoxy-9H-pyrido[3,4-b]indol-8-ol 313.18 5320554 BXGC0040387 Triptotriterpenoidel lactone A C31H48O2 QTTKBQHARAACEE-KBRHJVEOSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2C1(C)[C@@H]1CC(=O)[C@]3([C@H]2CC(C)(C)CC3)C1)C)C InChI=1S/C31H48O2/c1-26(2)14-15-31-17-19(16-25(31)33)30(7)20(21(31)18-26)8-9-23-28(5)12-11-24(32)27(3,4)22(28)10-13-29(23,30)6/h8,19,21-24,32H,9-18H2,1-7H3/t19-,21+,22?,23?,24+,28+,29-,30?,31+/m1/s1 452.37 5322147 BXGC0040388 n.a C15H24O VJBVZYOKPWWGLN-RZWNWLPBSA-N C=C/C(=C/C=C/[C@](CCC=C(C)C)(O)C)/C InChI=1S/C15H24O/c1-6-14(4)10-8-12-15(5,16)11-7-9-13(2)3/h6,8-10,12,16H,1,7,11H2,2-5H3/b12-8+,14-10+/t15-/m0/s1 220.18 BXGC0040389 n.a C15H18O8 JAWMEIYOFQXNOE-YABQJVKDSA-N OC[C@H]([C@](C(=O)OC)(OC(=O)/C=C/c1ccc(c(c1)O)O)C)O InChI=1S/C15H18O8/c1-15(12(19)8-16,14(21)22-2)23-13(20)6-4-9-3-5-10(17)11(18)7-9/h3-7,12,16-19H,8H2,1-2H3/b6-4+/t12-,15-/m1/s1 326.1 BXGC0040390 n.a C22H21NO6 PDQHOLNLLKUKMT-HJNYFJLDSA-N CC(=O)O[C@@H]1Cc2cc3OCOc3cc2[C@H]2[C@@]1(C)c1ccc3c(c1CN2)OCO3 InChI=1S/C22H21NO6/c1-11(24)29-19-6-12-5-17-18(27-9-26-17)7-13(12)21-22(19,2)15-3-4-16-20(28-10-25-16)14(15)8-23-21/h3-5,7,19,21,23H,6,8-10H2,1-2H3/t19-,21+,22+/m1/s1 395.14 BXGC0040391 3'-Prenylnaringenin C20H18O5 PFQMUQWFRINBBG-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)C InChI=1S/C20H18O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-10,21-23H,4H2,1-2H3 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one 338.12 5315396 50212401 CHEMBL229671 BXGC0040392 antheraxanthin C40H56O3 OFNSUWBAQRCHAV-OYQUVCAXSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+ (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 584.42 5281223 BXGC0040393 qianhucoumarin B C16H16O6 WGBFEDHNTNVZGG-ZFWWWQNUSA-N CC(=O)O[C@H]1[C@@H](O)c2c(OC1(C)C)ccc1c2oc(=O)cc1 InChI=1S/C16H16O6/c1-8(17)20-15-13(19)12-10(22-16(15,2)3)6-4-9-5-7-11(18)21-14(9)12/h4-7,13,15,19H,1-3H3/t13-,15-/m0/s1 [(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] acetate 304.09 197634 BXGC0040394 taraxasterol C30H50O XWMMEBCFHUKHEX-CWFQSGEHSA-N C=C1CC[C@]2([C@@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 (3S,4aR,6aR,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol 426.39 441686 CHEMBL497525 BXGC0040395 n.a C15H24 QCESRPKOTSPFAU-QEJZJMRPSA-N CC(C1=C[C@H]2[C@@H](C)CC[C@H]2C(=C)CC1)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-10,12,14-15H,3,5-8H2,1-2,4H3/t12-,14-,15-/m0/s1 204.19 BXGC0040396 n.a C30H48O2 ABSKARVPMUCHSE-GIFDHKONSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H48O2/c1-25(2)15-16-28(6)22(17-25)29(7)14-11-19-20(30(29,8)18-24(28)32)9-10-21-26(3,4)23(31)12-13-27(19,21)5/h21-23,31H,9-18H2,1-8H3/t21-,22+,23-,27+,28-,29-,30+/m0/s1 440.37 BXGC0040397 Alopecurone F C34H30O9 WQIMBMVBFTYBSK-ALKXEMMNSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)O)c1ccc(cc1O)O)C InChI=1S/C34H30O9/c1-16(2)3-9-24-33-29(26(40)15-27(42-33)23-10-8-20(36)14-25(23)39)31(41)30-28(18-11-21(37)13-22(38)12-18)32(43-34(24)30)17-4-6-19(35)7-5-17/h3-8,10-14,27-28,32,35-39,41H,9,15H2,1-2H3/t27-,28-,32+/m0/s1 582.19 101915838 CHEMBL3600407 BXGC0040398 2,5-Imino-1,2,5-Trideoxy-L-Glucitol C6H13NO3 YRBKDBZXOAEMOT-VANKVMQKSA-N OC[C@@H]1N[C@@H]([C@@H]([C@H]1O)O)C InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4+,5+,6+/m1/s1 (2S,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol 147.09 12085983 50242268 CHEMBL502230 BXGC0040399 7beta,14-Dihydroxy-5alpha-card-20(22)-enolide C23H34O4 ZYEOCZJSKXSFRT-MMBQXPGUSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@@H]2[C@]1(C)CCCC2)O InChI=1S/C23H34O4/c1-21-8-4-3-5-15(21)12-18(24)20-17(21)6-9-22(2)16(7-10-23(20,22)26)14-11-19(25)27-13-14/h11,15-18,20,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18+,20+,21+,22-,23+/m1/s1 3-[(5R,7S,8S,9S,10S,13R,14S,17R)-7,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 374.25 101630403 BXGC0040400 n.a C30H48O GPCATANXBCPEGH-GWKPGGNQSA-N O=C1C=C2[C@]3(C)CC[C@@H]4[C@]([C@@H]3CC[C@]2([C@H]2[C@]1(C)CCC(C2)(C)C)C)(C)CCCC4(C)C InChI=1S/C30H48O/c1-25(2)16-17-30(8)23(19-25)29(7)15-11-21-27(5)13-9-12-26(3,4)20(27)10-14-28(21,6)22(29)18-24(30)31/h18,20-21,23H,9-17,19H2,1-8H3/t20-,21-,23-,27-,28+,29+,30-/m0/s1 424.37 BXGC0040401 Cholesta-4,6-dien-3-ol C27H44O KIULDMFHZZHYKZ-UHFFFAOYSA-N CC(CCCC(C1CCC2C1(C)CCC1C2C=CC2=CC(CCC12C)O)C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,21-25,28H,6-8,11-16H2,1-5H3 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 384.34 85700 BXGC0040402 Lespeflorin A4 C21H20O6 QYFQIQNDWGAVKJ-KRWDZBQOSA-N COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2O)(C)C InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-15(24)19-14(23)9-17(26-20(13)19)12-5-4-11(22)8-16(12)25-3/h4-8,10,17,22,24H,9H2,1-3H3/t17-/m0/s1 (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one 368.13 25243167 CHEMBL559455 BXGC0040403 SPECTABILINE C18H25NO7 ZVBPCOQJPAOXMI-KICIJJHBSA-N CC(=O)OC1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18?/m0/s1 367.16 6326068 BXGC0040404 1-[2-(Hydroxymethyl)-2-propenyl]-3,7-dimethoxydibenzofuran-2-ol C18H18O5 BOFHQPMMHJWOEP-UHFFFAOYSA-N OCC(=C)Cc1c(O)c(OC)cc2c1c1ccc(cc1o2)OC InChI=1S/C18H18O5/c1-10(9-19)6-13-17-12-5-4-11(21-2)7-14(12)23-15(17)8-16(22-3)18(13)20/h4-5,7-8,19-20H,1,6,9H2,2-3H3 1-[2-(hydroxymethyl)prop-2-enyl]-3,7-dimethoxydibenzofuran-2-ol 314.12 49780663 BXGC0040405 n.a C19H24O6 OFFWLZVJUHOBDO-JNQNQUKESA-N O=C1C[C@@H](C/C=C/2\C(=O)O[C@@H](C[C@]3(O[C@@H](C1)C(=O)C3)C)[C@H]2O)C(=C)C InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5-/t11-,15+,16+,17+,19+/m1/s1 348.16 BXGC0040406 severifoline C23H23NO3 MQTBJPBDZOXQNG-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c([nH]2)cccc1)C InChI=1S/C23H23NO3/c1-13(2)9-10-16-21(26)18-19(15-11-12-23(3,4)27-22(15)16)24-17-8-6-5-7-14(17)20(18)25/h5-9,11-12,26H,10H2,1-4H3,(H,24,25) 6-hydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)-12H-pyrano[2,3-c]acridin-7-one 361.17 10406290 CHEMBL517032 BXGC0040407 dihydroagarofuran C15H26O HVAVUZLEYSAYGE-NEBZKDRISA-N C[C@H]1CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1 222.2 10775429 BXGC0040408 n.a C22H32O12 XUUPECPMDAVJPM-IYFFIYHFSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@]([C@@H](C(=O)OC)O)(CC(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H32O12/c1-11(2)8-22(30,18(27)19(28)31-3)21(29)32-10-12-4-6-13(7-5-12)33-20-17(26)16(25)15(24)14(9-23)34-20/h4-7,11,14-18,20,23-27,30H,8-10H2,1-3H3/t14-,15-,16+,17-,18-,20-,22-/m1/s1 4-O-methyl 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate 488.19 24879065 CHEMBL469217 BXGC0040409 2-Tolylisocyanide C8H7N HGHZICGHCZFYNX-UHFFFAOYSA-N [C-]#[N+]c1ccccc1C InChI=1S/C8H7N/c1-7-5-3-4-6-8(7)9-2/h3-6H,1H3 1-isocyano-2-methylbenzene 117.06 575991 BXGC0040410 Kushenol N C26H30O7 QKEDJCCCNZWOBS-UHFFFAOYSA-N COc1cc(O)c(c2c1C(=O)C(O)C(O2)c1ccc(cc1O)O)CC(C(=C)C)CC=C(C)C InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3 2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 454.2 381851 BXGC0040411 4'-Hydroxywogonin C16H12O6 OEZZJTAJYYSQKM-UHFFFAOYSA-N COc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one 300.06 5322078 CHEMBL245712 BXGC0040412 8-O-Ethylyunaconitine C35H51NO10 YBCOIJNAMJAFSO-IWXJPZPUSA-N CCO[C@]12C[C@H](OC)[C@@]3([C@@H]([C@H]1[C@@H](C3)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](CN4CC)(COC)[C@@H](C[C@@H]3OC)O)OC(=O)c1ccc(cc1)OC)O InChI=1S/C35H51NO10/c1-8-36-17-32(18-40-3)22(37)14-23(42-5)35-21-15-33(39)24(43-6)16-34(45-9-2,26(29(35)36)27(44-7)28(32)35)25(21)30(33)46-31(38)19-10-12-20(41-4)13-11-19/h10-13,21-30,37,39H,8-9,14-18H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,3 645.35 102469270 BXGC0040413 n.a C26H28O16 NIABBGMPPWXWOJ-ARJRJXGUSA-N OC[C@H]1O[C@@H](Oc2c(O)c(O[C@@H]3OC[C@H]([C@H]([C@@H]3O)O)O)c3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O16/c27-6-13-16(32)18(34)20(36)26(40-13)41-23-17(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-22(14)24(21(23)37)42-25-19(35)15(31)11(30)7-38-25/h1-5,11,13,15-16,18-20,25-28,30-37H,6-7H2/t11-,13-,15-,16-,18+,19+,20-,25+,26+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 596.14 46928317 BXGC0040414 Neopinone C18H19NO3 LJVKMVSYTWPNGA-UUWFMWQGSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CCC1=O)C InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/t12-,17+,18+/m1/s1 (4R,7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one 297.14 12313212 BXGC0040415 9-Methoxy-alpha-lapachone C16H16O4 PZZDIQYEWIHAEX-UHFFFAOYSA-N COc1cccc2c1C(=O)C1=C(C2=O)CCC(O1)(C)C InChI=1S/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3 9-methoxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione 272.1 442754 CHEMBL471808 BXGC0040416 2-methoxybenzoic acid C8H8O3 ILUJQPXNXACGAN-UHFFFAOYSA-M COc1ccccc1C(=O)[O-] InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 2-methoxybenzoate 151.04 6950218 BXGC0040417 Podophyllotoxin glucoside C28H32O13 NXVJTGLCCSFGAT-UHFFFAOYSA-N OCC1OC(OC2C3COC(=O)C3C(c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)OC)C(C(C1O)O)O InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 576.18 294472 BXGC0040418 n.a C21H32O12 RKCJFXDALHWLOL-OJGLQWIZSA-N COc1cc(ccc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@H](O)C InChI=1S/C21H32O12/c1-8(22)10-4-5-11(12(6-10)29-3)32-21-19(28)17(26)15(24)13(33-21)7-30-20-18(27)16(25)14(23)9(2)31-20/h4-6,8-9,13-28H,7H2,1-3H3/t8-,9+,13-,14+,15-,16-,17+,18-,19-,20-,21-/m1/s1 476.19 BXGC0040419 (2S,3R)-2,3-Dihydroxy-3-isobutylbutanedioic acid 1-[4-[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]benzyl]4-[4-(beta-D-glucopyranosyloxy)benzyl] ester C40H56O23 HXHMNGUKVTUZRV-SWESFGSRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)COC(=O)[C@H]([C@@](C(=O)OCc3ccc(cc3)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)(CC(C)C)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H56O23/c1-17(2)11-40(55,39(54)58-15-19-5-9-20(10-6-19)59-37-32(50)29(47)26(44)23(13-42)62-37)34(52)35(53)56-14-18-3-7-21(8-4-18)60-38-33(51)30(48)27(45)24(63-38)16-57-36-31(49)28(46)25(43)22(12-41)61-36/h3-10,17,22-34,36-38,41-52,55H,11-16H2,1 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 4-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy 904.32 24879064 CHEMBL2368579 BXGC0040420 (Diacetoxy-benzoyloxy-hydroxy-tetramethyl-[?]yl) pyridine-3-carboxylate C32H37NO10 GTTSSNILRZPHSK-JNBMYOAHSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C InChI=1S/C32H37NO10/c1-18(34)39-22-14-15-30(5,38)32-25(41-28(37)21-13-10-16-33-17-21)23(29(3,4)43-32)24(40-19(2)35)26(31(22,32)6)42-27(36)20-11-8-7-9-12-20/h7-13,16-17,22-26,38H,14-15H2,1-6H3/t22-,23+,24+,25+,26-,30-,31-,32-/m0/s1 595.24 44598214 CHEMBL1796008 BXGC0040421 n.a C15H26O3 UCDOXAHBJJGSNY-SOUVJXGZSA-N OO[C@H](C(=C)C)CC[C@]([C@@H]1CCC(=CC1)C)(O)C InChI=1S/C15H26O3/c1-11(2)14(18-17)9-10-15(4,16)13-7-5-12(3)6-8-13/h5,13-14,16-17H,1,6-10H2,2-4H3/t13-,14-,15+/m0/s1 254.19 BXGC0040422 7-tetradecenol C14H28O QXYAJPQXTGQWRU-UHFFFAOYSA-N CCCCCCC=CCCCCCCO InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h7-8,15H,2-6,9-14H2,1H3 tetradec-7-en-1-ol 212.21 534613 BXGC0040423 (2R)-2beta-[3-Methoxy-4-(beta-D-glucopyranosyloxy)phenyl]-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydrobenzofuran-3alpha-methanol C26H34O11 NYAPVWGUAUDHRY-GAZXPUAESA-N OCCCc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20-,21-,22+,23-,24+,26-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol 522.21 10625848 BXGC0040424 cynarine C25H24O12 YDDUMTOHNYZQPO-FCXRPNKRSA-N O=C(OC1CC(OC(=O)/C=C/c2ccc(c(c2)O)O)(CC(C1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+ 1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid 516.13 6124212 CHEMBL2105478 BXGC0040425 ALOE-EMODIN-GLUCOSIDE C21H20O10 ASQHVCDULHERIH-JNHRPPPUSA-N OC[C@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2c(C3=O)c(O)ccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-6-13-17(26)19(28)20(29)21(31-13)30-7-8-4-10-15(12(24)5-8)18(27)14-9(16(10)25)2-1-3-11(14)23/h1-5,13,17,19-24,26,28-29H,6-7H2/t13-,17-,19+,20-,21-/m1/s1 1,8-dihydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]anthracene-9,10-dione 432.11 147295 BXGC0040426 3,4-DIMETHYLBENZYL ALCOHOL C9H12O OKGZCXPDJKKZAP-UHFFFAOYSA-N OCc1ccc(c(c1)C)C InChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3 (3,4-dimethylphenyl)methanol 136.09 23407 BXGC0040427 Jamesoniellide K C20H22O8 DPEXRXRUZPXTSX-MQJAPLSZSA-N OC1C=C(C(=O)O1)[C@@H]1CC(=C(C(=O)O1)C[C@@H]1OC(=O)C2=CCC[C@H]([C@]12C)O)C InChI=1S/C20H22O8/c1-9-6-13(11-8-16(22)28-18(11)24)26-17(23)10(9)7-15-20(2)12(19(25)27-15)4-3-5-14(20)21/h4,8,13-16,21-22H,3,5-7H2,1-2H3/t13-,14+,15-,16?,20+/m0/s1 (3S,3aR,4R)-4-hydroxy-3-[[(2S)-2-(2-hydroxy-5-oxo-2H-furan-4-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl]-3a-methyl-3,4,5,6-tetrahydro-2-benzofuran-1-one 390.13 101244630 BXGC0040428 n.a C24H28O12 IRPPUVUWTSBWMV-IVOJZKDFSA-N OC[C@H]1[C@@H](Oc2c1cc(cc2OC)C(=O)O)c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H28O12/c1-32-15-6-10(3-4-14(15)34-24-20(29)19(28)18(27)17(9-26)35-24)21-13(8-25)12-5-11(23(30)31)7-16(33-2)22(12)36-21/h3-7,13,17-21,24-29H,8-9H2,1-2H3,(H,30,31)/t13-,17-,18-,19+,20-,21+,24-/m1/s1 508.16 BXGC0040429 Camaryolic acid C36H54O6 DBBHWBNNASFWLZ-CTVYYHBCSA-N COC12CC[C@]3(CO1)[C@@H](C2(C)C)CC[C@]1([C@H]3CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](C)[C@H](C)C[C@H]1OC(=O)C=C(C)C)C(=O)O)C InChI=1S/C36H54O6/c1-21(2)18-28(37)42-27-19-22(3)23(4)29-24-10-11-26-33(8,32(24,7)14-16-35(27,29)30(38)39)13-12-25-31(5,6)36(40-9)17-15-34(25,26)20-41-36/h10,18,22-23,25-27,29H,11-17,19-20H2,1-9H3,(H,38,39)/t22-,23-,25-,26-,27-,29+,32-,33+,34+,35-,36?/m1/ 582.39 101219681 BXGC0040430 3-ethoxynonane C11H24O HUKVDGHSQKZLPS-UHFFFAOYSA-N CCCCCCC(OCC)CC InChI=1S/C11H24O/c1-4-7-8-9-10-11(5-2)12-6-3/h11H,4-10H2,1-3H3 3-ethoxynonane 172.18 5320196 BXGC0040431 1-(2-hydroxyphenyl)pentan-1-one C11H14O2 UJFVHMXWJOMCKU-UHFFFAOYSA-N CCCCC(=O)c1ccccc1O InChI=1S/C11H14O2/c1-2-3-7-10(12)9-6-4-5-8-11(9)13/h4-6,8,13H,2-3,7H2,1H3 1-(2-hydroxyphenyl)pentan-1-one 178.1 241635 BXGC0040432 3-[(2Z,4E,6E)-4,8-dimethylnona-2,4,6-trienyl]furan C15H20O ROCIWIQPHIBTOC-GLBICBJCSA-N C/C(=C\C=C\C(C)C)/C=C\Cc1cocc1 InChI=1S/C15H20O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h4-8,10-13H,9H2,1-3H3/b6-4+,8-5-,14-7+ 3-[(2Z,4E,6E)-4,8-dimethylnona-2,4,6-trienyl]furan 216.15 10867698 BXGC0040433 Pseudoginsenoside Rt1 C47H74O18 YTPBUIWNJRGZFW-PHOTXNDESA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-2 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R 926.49 52942904 CHEMBL1288834 BXGC0040434 n.a C19H24O6 SVMXSRCNQMBQQS-ZFKWTBDDSA-N O[C@H]1[C@H]2[C@H](C/C(=C/CC[C@]3([C@@H]1O3)C)/COC(=O)C(=C)C)OC(=O)C2=C InChI=1S/C19H24O6/c1-10(2)17(21)23-9-12-6-5-7-19(4)16(25-19)15(20)14-11(3)18(22)24-13(14)8-12/h6,13-16,20H,1,3,5,7-9H2,2,4H3/b12-6-/t13-,14+,15-,16+,19-/m0/s1 348.16 BXGC0040435 n.a C26H31N3O4 KNFZHRYXLWKRSU-QSAFDGGLSA-N C=CC([C@@]1(C[C@@H]2N=C(O)[C@H]3N(C2=O)CCC3)C(=Nc2c1ccc1c2C=CC(O1)(C)C)O)(C)C InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)/t17-,18-,26+/m0/s1 (3S,8aS)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 449.23 16127840 BXGC0040436 Inuchinenolide A C17H22O5 MLXCWANLSPBFEG-AKVMBCECSA-N CC(=O)CCC1=C[C@H](OC(=O)C)[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C InChI=1S/C17H22O5/c1-9-7-14-16(11(3)17(20)22-14)15(21-12(4)19)8-13(9)6-5-10(2)18/h8-9,14-16H,3,5-7H2,1-2,4H3/t9-,14+,15-,16+/m0/s1 [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] acetate 306.15 46906384 CHEMBL1163183 BXGC0040437 Derrisisoflavone D C26H28O6 MGGKKQSMNYJQEX-UHFFFAOYSA-N COc1c(CC(C(=C)C)O)c(O)c(c2c1c(=O)c(co2)c1ccc(cc1)O)CC=C(C)C InChI=1S/C26H28O6/c1-14(2)6-11-18-23(29)19(12-21(28)15(3)4)25(31-5)22-24(30)20(13-32-26(18)22)16-7-9-17(27)10-8-16/h6-10,13,21,27-29H,3,11-12H2,1-2,4-5H3 7-hydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one 436.19 10789057 BXGC0040438 n.a C36H38O8 ZHFMUMZZRMCJGI-XEHTXRBJSA-N O=C(c1ccccc1)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H]([C@]3([C@@]1(C)[C@H](CC[C@H]3C)OC(=O)c1ccccc1)OC2(C)C)O InChI=1S/C36H38O8/c1-22-20-21-26(41-31(38)23-14-8-5-9-15-23)35(4)30(43-33(40)25-18-12-7-13-19-25)28(42-32(39)24-16-10-6-11-17-24)27-29(37)36(22,35)44-34(27,2)3/h5-19,22,26-30,37H,20-21H2,1-4H3/t22-,26+,27-,28-,29-,30-,35+,36-/m1/s1 598.26 24897817 CHEMBL454701 BXGC0040439 Myristic Acid C14H28O2 TUNFSRHWOTWDNC-UHFFFAOYSA-M CCCCCCCCCCCCCC(=O)[O-] InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1 tetradecanoate 227.2 4075158 BXGC0040440 n.a C30H48O7 XXPNPMLVHWOJCT-SEUQOURBSA-N O[C@@H]1[C@@H](O)[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]([C@@]1([C@H]2[C@@H](O)C(C)(C)CC1)C(=O)O)O)C InChI=1S/C30H48O7/c1-25(2)12-13-30(24(36)37)18(31)14-28(6)15(19(30)21(25)33)8-9-17-27(28,5)11-10-16-26(3,4)22(34)20(32)23(35)29(16,17)7/h8,16-23,31-35H,9-14H2,1-7H3,(H,36,37)/t16-,17-,18-,19+,20-,21+,22-,23+,27+,28+,29-,30-/m0/s1 (1R,4aR,5S,6aS,6aS,6bR,8aS,10R,11S,12S,12aR,14bS)-1,5,10,11,12-pentahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 520.34 72714834 BXGC0040441 Paeoniflorin sulfonate C23H28O14S RJAGIUOUMHCXKT-HEQFYZJVSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O14S/c1-20-9-22(37-38(29,30)31)13-7-23(20,34-18-16(27)15(26)14(25)12(8-24)33-18)21(13,19(35-20)36-22)10-32-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30,31)/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+/m1/s1 560.12 101382399 BXGC0040442 n.a C31H35NO8 WLFOUQMJTBECIJ-BLKUEGHMSA-N CC[C@H]1/C=C/[C@H](OC(=O)/C(=C\[C@H]2[C@]3(c4c(c(C(=O)CC1)c(O)c(C)c4)C(=O)C=C3NC2=O)O)/C)[C@H](C=C(C)C)O InChI=1S/C31H35NO8/c1-6-18-7-9-21(33)27-26-19(12-16(4)28(27)36)31(39)20(29(37)32-25(31)14-23(26)35)13-17(5)30(38)40-24(10-8-18)22(34)11-15(2)3/h8,10-14,18,20,22,24,34,36,39H,6-7,9H2,1-5H3,(H,32,37)/b10-8+,17-13-/t18-,20-,22+,24+,31+/m1/s1 549.24 72715428 BXGC0040443 n.a C30H26O14 OHEWWNXUFJOVOD-YMIJDRNOSA-N O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C30H26O14/c31-16-4-1-13(7-18(16)33)2-6-25(37)41-12-24-27(38)28(39)29(40)30(44-24)42-15-9-20(35)26-21(36)11-22(43-23(26)10-15)14-3-5-17(32)19(34)8-14/h1-11,24,27-35,38-40H,12H2/t24-,27-,28+,29-,30-/m1/s1 610.13 BXGC0040444 Micrifokienoxane A C30H48O3 SSIXAKOWCQEHBT-AKOLCUPLSA-N C[C@@H]1CC[C@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(C[C@@H]3O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC2 InChI=1S/C30H48O3/c1-18-8-14-29-17-33-30(24(29)19(18)2)15-10-21-26(5)12-11-22(31)25(3,4)20(26)9-13-27(21,6)28(30,7)16-23(29)32/h10,15,18-24,31-32H,8-9,11-14,16-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,24-,26+,27-,28+,29+,30+/m1/s1 456.36 44559113 CHEMBL518681 BXGC0040445 3,5,4'-Trihydroxystilbene-4'-(6''-galloyl)-glucoside C27H26O12 HQQSMUBDNVIUPF-XJMHNOTHSA-N Oc1cc(/C=C\c2ccc(cc2)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1)O InChI=1S/C27H26O12/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1-/t21-,23-,24+,25-,27-/m1/s1 [(2R,3S,4S,5R,6S)-6-[4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 542.14 11800639 BXGC0040446 periplocoside B C56H88O19 LPSOSXGOHMUVDT-UHFFFAOYSA-N COC1CC2(OOC3C(OC2)CC(OC3C)OC(C2(O)CCC3C2(C)CCC2C3CC=C3C2(C)CCC(C3)OC2OC(C)C=C(C2=O)OC)C)OC(C1OC1CC(OC)C(C(O1)C)OC1CC(OC)C(C(O1)C)O)C InChI=1S/C56H88O19/c1-28-21-39(60-9)48(58)52(65-28)70-35-15-18-53(7)34(22-35)13-14-36-37(53)16-19-54(8)38(36)17-20-56(54,59)33(6)69-44-25-42-51(31(4)68-44)74-75-55(27-64-42)26-43(63-12)50(32(5)73-55)72-46-24-41(62-11)49(30(3)67-46)71-45-23-40(61-10)47(57) 6-[[17-hydroxy-17-[1-[5'-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15, 1064.59 163974 BXGC0040447 oridonin C20H28O6 SDHTXBWLVGWJFT-JVSVCWKYSA-N C=C1[C@@H]2CCC3[C@@](C1=O)(C2O)C1(O)OC[C@]23C(O)CCC(C2[C@@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11?,12?,13?,15?,16-,18-,19+,20?/m0/s1 364.19 34378 BXGC0040448 Laureacetal C C15H20O3 DWTWJCANIKYQOF-BQPHKTIFSA-N CC(=C)[C@@H]1O[C@@H]2[C@]3(C1)[C@@](O2)(C)C=CC(=O)C3(C)C InChI=1S/C15H20O3/c1-9(2)10-8-15-12(17-10)18-14(15,5)7-6-11(16)13(15,3)4/h6-7,10,12H,1,8H2,2-5H3/t10-,12+,14-,15+/m1/s1 248.14 23426796 BXGC0040449 (3R)-2,3,4,5,6,7-Hexahydro-3,5,5-trimethyl-7-isopropyl-3beta,7beta-dihydroxy-1H-inden-1-one C15H24O3 QTAISJWYEQRAJZ-CABCVRRESA-N O=C1C[C@@](C2=C1[C@](O)(CC(C2)(C)C)C(C)C)(C)O InChI=1S/C15H24O3/c1-9(2)15(18)8-13(3,4)6-10-12(15)11(16)7-14(10,5)17/h9,17-18H,6-8H2,1-5H3/t14-,15+/m1/s1 (3R,7S)-3,7-dihydroxy-3,5,5-trimethyl-7-propan-2-yl-4,6-dihydro-2H-inden-1-one 252.17 14758697 BXGC0040450 Symplocososide F C61H98O21 KEDJBUGHODJQAX-DNTIVQIWSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)C[C@@H]2OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C61H98O21/c1-12-13-23-75-52(74)49-47(80-53-44(69)42(67)35(28-63)77-53)46(71)48(81-54-45(70)43(68)41(66)34(27-62)76-54)55(82-49)79-38-20-21-58(9)36(57(38,7)8)19-22-59(10)37(58)18-17-32-33-25-56(5,6)26-39(61(33,29-64)51(73)50(72)60(32,59)11)78-40(6 butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4 1166.66 21574251 CHEMBL508356 BXGC0040451 n.a C65H58O32 XIROHVIWMDGOFO-SWXIRCDVSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(OC(=O)C)cc(c2c1O[C@H](c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)[C@@H](C2)OC(=O)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C InChI=1S/C65H58O32/c1-25(66)81-42-21-45(83-27(3)68)55-46(22-42)95-59(40-17-50(87-31(7)72)62(92-36(12)77)51(18-40)88-32(8)73)64(94-38(14)79)57(55)56-47(84-28(4)69)24-44(82-26(2)67)43-23-54(96-65(80)41-19-52(89-33(9)74)63(93-37(13)78)53(20-41)90-34(10)75)58 1350.29 BXGC0040452 machilin A C20H22O4 QEFJURUMSHPMTC-OKILXGFUSA-N C[C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)Cc1ccc2c(c1)OCO2 InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+ 5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole 326.15 10359012 9G9 CHEMBL261367 BXGC0040453 Kanzonol S C22H22O8 NMDAXWXNNIQNFH-ISAWABDASA-N CC(=O)OC/C(=C/Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)O)O)O)/C InChI=1S/C22H22O8/c1-11(10-29-12(2)23)3-5-14-16(25)8-18(27)21-19(28)9-20(30-22(14)21)13-4-6-15(24)17(26)7-13/h3-4,6-8,20,24-27H,5,9-10H2,1-2H3/b11-3+/t20-/m0/s1 [(E)-4-[(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-8-yl]-2-methylbut-2-enyl] acetate 414.13 42607996 BXGC0040454 flavaspidic acid-AB C22H26O8 RCOCGNVIADBIBD-UHFFFAOYSA-N CCCC(=O)c1c(O)c(CC2C(=O)C(C(=O)C)C(=O)C(C2=O)(C)C)c(c(c1O)C)O InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h12,14,25-27H,6-8H2,1-5H3 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione 418.16 16046162 50191687 BXGC0040455 (2R,3S,4S,6S)-2-(4-Hydroxyphenyl)-6-[2-(4-Hydroxyphenyl)Ethyl]Oxane-3,4-Diol C19H22O5 RBJGEWFAPDFFEA-CADBVGFASA-N Oc1ccc(cc1)CC[C@H]1C[C@H](O)[C@@H]([C@H](O1)c1ccc(cc1)O)O InChI=1S/C19H22O5/c20-14-6-1-12(2-7-14)3-10-16-11-17(22)18(23)19(24-16)13-4-8-15(21)9-5-13/h1-2,4-9,16-23H,3,10-11H2/t16-,17-,18-,19+/m0/s1 (2R,3S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-3,4-diol 330.15 10616408 CHEMBL478747 BXGC0040456 3-Teracrylmelazolide A C18H26O5 MEOOEKUHUBRFQB-IYOUNJFTSA-N OC[C@]12C=C[C@H](C([C@@H]2CC(=O)O1)(C)C)OC(=O)CC(=C(C)C)C InChI=1S/C18H26O5/c1-11(2)12(3)8-15(20)22-14-6-7-18(10-19)13(17(14,4)5)9-16(21)23-18/h6-7,13-14,19H,8-10H2,1-5H3/t13-,14+,18-/m0/s1 [(3aS,5R,7aR)-7a-(hydroxymethyl)-4,4-dimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate 322.18 5321812 BXGC0040457 ilekudinol A C29H42O4 ATPPQNYORHPCJE-OUZPOPPESA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)C[C@@H](O)[C@@H](C1=C)O)OC3=O InChI=1S/C29H42O4/c1-16-7-11-28-14-13-27(6)26(5)10-8-19-18(3)22(31)20(30)15-25(19,4)21(26)9-12-29(27,33-24(28)32)23(28)17(16)2/h9,12,16-17,19-23,30-31H,3,7-8,10-11,13-15H2,1-2,4-6H3/t16-,17+,19+,20-,21-,22-,23-,25+,26-,27+,28+,29+/m1/s1 454.31 10718549 50250330 CHEMBL492155 BXGC0040458 n.a C11H14O3 UYGYXBOUYJLANA-KYAGDKKUSA-N O[C@H]1C[C@@H](C)[C@H]2C(=C1)C(=O)C=C[C@H]2O InChI=1S/C11H14O3/c1-6-4-7(12)5-8-9(13)2-3-10(14)11(6)8/h2-3,5-7,10-12,14H,4H2,1H3/t6-,7+,10-,11+/m1/s1 194.09 130918313 BXGC0040459 Isogentiakochianoside C25H28O15 JABRWMGPPUGKII-IOANSPMESA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O InChI=1S/C25H28O15/c1-35-8-4-12-15(20(31)16-11(38-12)3-2-9(26)17(16)28)13(5-8)39-25-23(34)21(32)19(30)14(40-25)7-37-24-22(33)18(29)10(27)6-36-24/h2-5,10,14,18-19,21-30,32-34H,6-7H2,1H3/t10-,14-,18+,19-,21+,22-,23-,24+,25-/m1/s1 568.14 15714468 CHEMBL468999 BXGC0040460 Saluenin C32H38O20 LGMKDZWNRZHVMT-UIZDWYJJSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H](C([C@@H]2O[C@@H]2OC[C@H]([C@@H](C2O)O)O)O)O)[C@H]([C@@H](C1O)O)O)c1ccc(c(c1)O)O InChI=1S/C32H38O20/c1-9-19(38)24(43)29(52-30-25(44)20(39)15(37)7-46-30)32(48-9)47-8-17-21(40)23(42)26(45)31(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9?,15-,17?,19+,20+,21- 3-[(2S,4S,5S)-6-[[(2R,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 742.2 44259282 BXGC0040461 tanshinone C19H18O4 XDUXBBDRILEIEZ-LJQANCHMSA-N OC[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3/t19-/m1/s1 (6S)-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 310.12 9926694 BXGC0040462 Aminosalicylic Acid C7H7NO3 WUBBRNOQWQTFEX-UHFFFAOYSA-N Nc1ccc(c(c1)O)C(=O)O InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) 4-amino-2-hydroxybenzoic acid 153.04 4649 DB00233 BHA 48319 CHEMBL1169 BXGC0040463 n.a C30H52O4 CZGYKNXFDCANHD-YKJFMZFHSA-N CC(=C)[C@H](CC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)O InChI=1S/C30H52O4/c1-18(2)20(31)10-16-30(8,34)19-9-14-29(7)25(19)21(32)17-23-27(5)13-12-24(33)26(3,4)22(27)11-15-28(23,29)6/h19-25,31-34H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,5S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 476.39 71718556 50423987 CHEMBL2313417 BXGC0040464 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-MAGGBRLHSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)C13C4([C@H]2O)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20?/m1/s1 424.14 92044465 BXGC0040465 n.a C25H30O6 GDEJJIBIBXNGSB-UHFFFAOYSA-N COc1c(O)cc2c(c1CCC(C)(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O InChI=1S/C25H30O6/c1-13(2)7-8-14-16(26)11-19-21(22(14)28)23(29)20-15(9-10-25(3,4)5)24(30-6)17(27)12-18(20)31-19/h7,11-12,26-28H,8-10H2,1-6H3 1-(3,3-dimethylbutyl)-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one 426.2 89172625 BXGC0040466 3beta-Hydroxystigmast-4-en-6-one C29H48O2 JOLKQVLDUDGYNR-ZOJPFNMOSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=C[C@H](CC[C@]12C)O)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-25,30H,7-15,17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,28-,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one 428.37 10982859 BXGC0040467 2-Hydroxyisophorone C9H14O2 DWGZTTFGUFHAJX-UHFFFAOYSA-N CC1=C(O)C(=O)CC(C1)(C)C InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3 2-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 154.1 551084 BXGC0040468 picrasidine I C14H12N2O2 JOHWQLSNGRWJRK-UHFFFAOYSA-N COc1cnc(c2c1c1cccc(c1[nH]2)O)C=C InChI=1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol 240.09 5324360 BXGC0040469 n.a C19H21NO4 DJRZPPQHJDVOQW-HUUCEWRRSA-N COc1cc2c(cc1O)CN[C@H]1[C@@H]2Cc2ccc(c(c2C1)O)OC InChI=1S/C19H21NO4/c1-23-17-4-3-10-5-14-12-8-18(24-2)16(21)6-11(12)9-20-15(14)7-13(10)19(17)22/h3-4,6,8,14-15,20-22H,5,7,9H2,1-2H3/t14-,15-/m1/s1 327.15 BXGC0040470 Acacetin 7-diglucuronide C28H28O17 JNGIOHRDWMHQEK-BBKSNKDASA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C28H28O17/c1-40-10-4-2-9(3-5-10)14-8-13(30)16-12(29)6-11(7-15(16)42-14)41-28-24(20(34)19(33)23(44-28)26(38)39)45-27-21(35)17(31)18(32)22(43-27)25(36)37/h2-8,17-24,27-29,31-35H,1H3,(H,36,37)(H,38,39)/t17-,18-,19-,20-,21+,22-,23-,24+,27-,28+/m0/s1 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 636.13 11968442 BXGC0040471 D-glucuronic acid C6H10O7 AEMOLEFTQBMNLQ-QIUUJYRFSA-N O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1 (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 194.04 441478 DB03156 BDP CHEMBL1159524 BXGC0040472 Wikstrol A C30H22O10 SRCSHETVEHQXLC-RBISFHTESA-N Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc(c2c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-27(38)24-20(35)9-17(33)10-23(24)39-29(26)14-3-7-16(32)8-4-14/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]chromen-4-one 542.12 5481857 BXGC0040473 Lespeflorin C4 C22H26O5 GHGQPDUKAGNTSF-FQEVSTJZSA-N COc1cc(O)c(cc1C(=O)[C@H](Cc1ccc(cc1)OC)O)CC=C(C)C InChI=1S/C22H26O5/c1-14(2)5-8-16-12-18(21(27-4)13-19(16)23)22(25)20(24)11-15-6-9-17(26-3)10-7-15/h5-7,9-10,12-13,20,23-24H,8,11H2,1-4H3/t20-/m0/s1 370.18 25243323 CHEMBL556260 BXGC0040474 (3S)-3,8-Dimethyl-5-acetyl-6-hydroxytetralin-1-one C14H16O3 PFLGBPNQIZRCNL-ZETCQYMHSA-N C[C@@H]1CC(=O)c2c(C1)c(C(=O)C)c(cc2C)O InChI=1S/C14H16O3/c1-7-4-10-13(11(16)5-7)8(2)6-12(17)14(10)9(3)15/h6-7,17H,4-5H2,1-3H3/t7-/m0/s1 (3S)-5-acetyl-6-hydroxy-3,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one 232.11 101574644 BXGC0040475 curcumol C15H24O2 QRMPRVXWPCLVNI-SBJFKYEJSA-N CC([C@H]1C[C@]23O[C@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13+,14-,15+/m0/s1 236.18 101286200 BXGC0040476 n.a C29H36O16 KFEFLPDKISUVNR-AYJJVCNQSA-N OC[C@@H]1O[C@H](OCCc2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20+,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1 640.2 124928639 BXGC0040477 lablaboside C C60H96O28 BHKRIROTIBILJW-WHOWREOASA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@ InChI=1S/C60H96O28/c1-23-32(64)36(68)42(74)49(79-23)85-45-38(70)34(66)27(20-61)81-51(45)87-47-41(73)40(72)44(48(76)77)84-53(47)83-31-12-13-56(5)29(57(31,6)22-63)11-14-59(8)30(56)10-9-25-26-19-55(3,4)15-17-60(26,18-16-58(25,59)7)54(78)88-52-46(39(71)35(67) (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7, 1264.61 101944852 BXGC0040478 Thalifasine C40H46N2O9 JKZGCTOQBIITDP-VMPREFPWSA-N COc1c(OC)cc2c(c1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1cc(OC)c(c3O)OC)C[C@H]1c3c2c(OC)c(c(c3CCN1C)O)OC InChI=1S/C40H46N2O9/c1-41-15-13-23-25(19-30(45-3)37(47-5)34(23)43)28(41)17-21-9-11-22(12-10-21)51-36-27-18-29-32-24(14-16-42(29)2)35(44)40(50-8)39(49-7)33(32)26(27)20-31(46-4)38(36)48-6/h9-12,19-20,28-29,43-44H,13-18H2,1-8H3/t28-,29-/m0/s1 698.32 10372546 CHEMBL510732 BXGC0040479 Dulcinoside C27H30O14 FESGFDALJOTSAP-WBWDCKPMSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1OC(CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)[C@H]([C@@H](C1O)O)O)O InChI=1S/C27H30O14/c1-9-19(31)22(34)25(37)27(39-9)38-8-16-20(32)23(35)24(36)26(41-16)18-13(30)7-15-17(21(18)33)12(29)6-14(40-15)10-2-4-11(28)5-3-10/h2-7,9,16,19-20,22-28,30-37H,8H2,1H3/t9?,16?,19-,20+,22?,23-,24?,25-,26-,27+/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one 578.16 44257719 BXGC0040480 n.a C21H30O9 MQBSQTWFPYSPDG-XQEWXSKSSA-N C/C=C(\C(=O)O[C@@H]1[C@H](O)[C@@H](OC(=O)/C(=C\C)/C)[C@H]([C@@H]([C@H]1O)OC(=O)/C(=C\C)/C)O)/C InChI=1S/C21H30O9/c1-7-10(4)19(25)28-16-13(22)17(29-20(26)11(5)8-2)15(24)18(14(16)23)30-21(27)12(6)9-3/h7-9,13-18,22-24H,1-6H3/b10-7-,11-8-,12-9-/t13-,14-,15-,16-,17+,18+/m0/s1 426.19 BXGC0040481 (+)-Ampelopsin F C28H22O6 LJHNYAXAPRDORG-KSZYUSJVSA-N Oc1ccc(cc1)[C@H]1[C@H]2c3cc(O)cc(c3[C@H]([C@@H]1c1c2c(O)cc(c1)O)c1ccc(cc1)O)O InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24-,27+,28-/m1/s1 454.14 101680650 BXGC0040482 senegasaponin a C74H110O35 MHKVFEQHYBEOHA-IONNRMTHSA-N COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC InChI=1S/C74H110O35/c1-31-54(104-43(80)16-11-33-9-12-34(96-8)13-10-33)52(89)57(107-63-53(90)56(106-65-58(91)74(95,29-78)30-98-65)55(32(2)99-63)105-60-49(86)46(83)40(27-97-60)103-61-50(87)47(84)44(81)38(25-75)101-61)64(100-31)109-67(94)72-20-19-68(3,4)23-3 (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy 1558.68 71627223 BXGC0040483 n.a C21H22O9 WYYUKFFHGFCNBT-MBPYKEKKSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)c2ccccc2)O[C@H]([C@@H]1O)O[C@H](c1ccccc1)C(=O)O InChI=1S/C21H22O9/c22-15-14(11-28-20(27)13-9-5-2-6-10-13)29-21(17(24)16(15)23)30-18(19(25)26)12-7-3-1-4-8-12/h1-10,14-18,21-24H,11H2,(H,25,26)/t14-,15-,16+,17-,18-,21+/m1/s1 (2R)-2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-phenylacetic acid 418.13 73350750 CHEMBL2419616 BXGC0040484 Hiptagin C18H24N4O18 LJVCXBYIAUSOIN-PRNPZUBZSA-N O=N(=O)CCC(=O)O[C@@H]1O[C@H](COC(=O)CCN(=O)=O)[C@H]([C@@H]([C@H]1OC(=O)CCN(=O)=O)O)OC(=O)CCN(=O)=O InChI=1S/C18H24N4O18/c23-11(1-5-19(28)29)36-9-10-16(38-12(24)2-6-20(30)31)15(27)17(39-13(25)3-7-21(32)33)18(37-10)40-14(26)4-8-22(34)35/h10,15-18,27H,1-9H2/t10-,15+,16-,17-,18+/m1/s1 [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate 584.11 54037230 BXGC0040485 Benzene-1,4-Diamine C6H8N2 CBCKQZAAMUWICA-UHFFFAOYSA-N Nc1ccc(cc1)N InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 benzene-1,4-diamine 108.07 7814 CHEMBL403741 BXGC0040486 Aceticacid, -,ethylester, - C8H12N2O3 KKCWWMYBPGHAPQ-ZZXKWVIFSA-N CCOC(=O)/C=C/1\CN=C(CN1)O InChI=1S/C8H12N2O3/c1-2-13-8(12)3-6-4-10-7(11)5-9-6/h3,9H,2,4-5H2,1H3,(H,10,11)/b6-3+ ethyl (2E)-2-(5-oxopiperazin-2-ylidene)acetate 184.08 45099884 BXGC0040487 n.a C39H43NO17 GDNZKYXFSRQGRZ-BZPNKHDFSA-N CO[C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)C)Oc3cccc4c3c3oc(=O)c5c6c3c(c4=O)c(N)c(=O)c6ccc5C)O[C@@H]([C@H]([C@@H]2O)O)C)O[C@@H]([C@H]1O)C InChI=1S/C39H43NO17/c1-11-9-10-16-20-18(11)36(49)55-32-19-15(27(44)22(21(20)32)23(40)28(16)45)7-6-8-17(19)54-38-34(29(46)24(41)12(2)52-38)57-39-35(30(47)25(42)13(3)53-39)56-37-31(48)33(50-5)26(43)14(4)51-37/h6-10,12-14,24-26,29-31,33-35,37-39,41-43,46-48H 797.25 BXGC0040488 n.a C37H38O18 PXLHGVJUPQEPEJ-OTOOEMNYSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](C[O+]=C(C=Cc4ccc(c(c4)OC)O)O)[C@H]([C@@H]([C@H]2O)O)O)C(=C2C=CC(=O)C=C2)O3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H38O18/c1-49-24-10-16(2-8-21(24)41)3-9-28(42)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-20-22(51-35(25)17-4-6-18(39)7-5-17)11-19(40)12-23(20)52-36-33(47)31(45)29(43)26(14-38)54-36/h2-13,26-27,29-34,36-38,43-48H,14-15H2,1H3,(H2-,39,40,41,42)/ 771.21 BXGC0040489 n.a C16H17NO4 XGVJWXAYKUHDOO-VCOSZWKGSA-N O[C@H]1C=C2CCN3[C@@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3 InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15-,16+/m0/s1 287.12 7060909 BXGC0040490 18-O-Methylvibsanin K C26H38O7 FLCCFFRXIUCVFQ-JPDPOTHHSA-N COCC1=CC[C@]([C@H]([C@@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)C/C=C/C(OO)(C)C InChI=1S/C26H38O7/c1-18(2)15-23(28)32-14-10-22-21(16-19(3)27)24(29)20(17-31-7)9-13-26(22,6)12-8-11-25(4,5)33-30/h8-11,14-15,21-22,30H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t21-,22-,26-/m0/s1 [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(methoxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 462.26 10695370 BXGC0040491 Isovanillyl Catapol C23H28O13 DSVKJARKMOAAKJ-NUGKWEEESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O13/c1-31-12-3-2-9(6-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 3-hydroxy-4-methoxybenzoate 512.15 12002014 CHEMBL2059077 BXGC0040492 (3R)-8-Hydroxy-3-(4-Hydroxyphenyl)-3,4-Dihydroisochromen-1-One C15H12O4 DGKDFNDHPXVXHW-CYBMUJFWSA-N Oc1ccc(cc1)[C@@H]1OC(=O)c2c(C1)cccc2O InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2/t13-/m1/s1 (3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one 256.07 44144280 CHEMBL1475427 BXGC0040493 n.a C17H22O4 XVWGVTVQZLVSRE-GFCCVEGCSA-N COC1=CC(=O)C(=C(C1=O)O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C17H22O4/c1-10(2)6-7-12(11(3)4)8-13-14(18)9-15(21-5)17(20)16(13)19/h6,9,12,19H,3,7-8H2,1-2,4-5H3/t12-/m1/s1 290.15 BXGC0040494 decanoyl acetaldehyde C12H22O2 QBDCOUHKEVYWLO-UHFFFAOYSA-N CCCCCCCCCC(=O)CC=O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h11H,2-10H2,1H3 3-oxododecanal 198.16 122640 CHEMBL443876 BXGC0040495 n.a C37H54O8 HYQJSVUTIJITQE-YSQCAXSTSA-N CC=C(C(=O)O[C@@H]1C[C@]2(C)[C@]([C@H]3[C@H]1[C@@]1(C)[C@@H](O)CC(=O)C(C1=CC3)(C)C)(C)CC[C@H]2[C@@H]1C[C@H](O[C@@H]1OC(=O)C)[C@@H]1OC1(C)C)C InChI=1S/C37H54O8/c1-11-19(2)31(41)43-25-18-36(9)22(21-16-24(30-34(6,7)45-30)44-32(21)42-20(3)38)14-15-35(36,8)23-12-13-26-33(4,5)27(39)17-28(40)37(26,10)29(23)25/h11,13,21-25,28-30,32,40H,12,14-18H2,1-10H3/t21-,22-,23+,24-,25+,28-,29+,30-,32-,35+,36-,37+ 626.38 BXGC0040496 25R-Spirost-4-en-3,12-dione C27H38O4 ZVWYBBDTSJOAHD-HGMFYQPQSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3=CC(=O)CC[C@@]3([C@H]1CC2=O)C)C InChI=1S/C27H38O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h11,15-16,19-22,24H,5-10,12-14H2,1-4H3/t15-,16+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1 426.28 10836200 BXGC0040497 Taxuspine S C37H44O14 MQEGHHBOQKLTGK-OCWOEGCQSA-N OC[C@@]12[C@@H](OC(=O)C)C[C@@H](C(=C)[C@H]1[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@]1(C)CO3)O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C37H44O14/c1-19-26(51-29(44)14-13-24-11-9-8-10-12-24)16-28(47-20(2)39)36(17-38)30(19)31(48-21(3)40)25-15-27(43)35(7)37(45,34(25,6)18-46-35)33(50-23(5)42)32(36)49-22(4)41/h8-14,25-26,28,30-33,38,45H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30-,31+,32- 712.27 44351838 CHEMBL339955 BXGC0040498 n.a C37H42O10 SOUIDWZGKWVPTO-BMOXRQTOSA-N CCCC=CC=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1 InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h8-19,23,25-26,28-30,32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8?,11-10?,18-15+/t23-,25-, 646.28 BXGC0040499 3-Methoxy-6abeta,12abeta-dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-4-ol C17H14O6 ZMNZBIACDAJCIU-QLJPJBMISA-N COc1ccc2c(c1O)OC[C@H]1[C@@H]2Oc2c1cc1c(c2)OCO1 InChI=1S/C17H14O6/c1-19-11-3-2-8-16-10(6-20-17(8)15(11)18)9-4-13-14(22-7-21-13)5-12(9)23-16/h2-5,10,16,18H,6-7H2,1H3/t10-,16-/m1/s1 314.08 10638973 CHEMBL452773 BXGC0040500 hinesol C15H26O ICWHTQRTTHCUHW-IPYPFGDCSA-N C[C@@H]1CCC=C([C@]21CC[C@@H](C2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m1/s1 2-[(3S,5R,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol 222.2 10059437 BXGC0040501 4-Epiisoinuviscolide C15H20O3 APMKESKZWHNIDJ-NTASLKFISA-N CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@]2(C)O InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11-,12-,13+,15+/m1/s1 (3aS,5aS,8S,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one 248.14 46906382 CHEMBL1163771 BXGC0040502 Pisiferdiol C20H30O3 PNHKTXLBKGDTNY-CMKODMSKSA-N CC(c1cc2CC[C@@H]3[C@]([C@H](c2cc1O)O)(O)CCCC3(C)C)C InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,23)18(22)15(13)11-16(14)21/h10-12,17-18,21-23H,5-9H2,1-4H3/t17-,18-,20+/m0/s1 (6aS,10aR,11S)-7,7-dimethyl-3-propan-2-yl-6,6a,8,9,10,11-hexahydro-5H-dibenzo[3,1-d:3',4'-e][7]annulene-2,10a,11-triol 318.22 101317815 BXGC0040503 n.a C30H48O3 WYUAOYMCDBGGMI-DCNVPWLPSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@H]2[C@@]1(C)CC[C@]13[C@@H]2[C@H](C)[C@](C)(CC1)OC3=O)C)C InChI=1S/C30H48O3/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23)17-15-29(18,7)33-24(30)32/h18-23,31H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,23+,26-,27+,28+,29-,30+/m0/s1 456.36 BXGC0040504 (+)-5-Epieudesmane-4alpha,11-diol C15H28O2 LKKDASYGWYYFIK-AYRXBEOTSA-N CC([C@@H]1CC[C@@]2([C@H](C1)[C@](C)(O)CCC2)C)(O)C InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15-/m1/s1 (1R,4aR,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 240.21 21595528 BXGC0040505 Ethoxysanguinarine C22H19NO5 FCEXWTOTHXCQCQ-UHFFFAOYSA-N CCOC1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C22H19NO5/c1-3-24-22-19-13(6-7-16-21(19)28-11-25-16)14-5-4-12-8-17-18(27-10-26-17)9-15(12)20(14)23(22)2/h4-9,22H,3,10-11H2,1-2H3 377.13 5317235 CHEMBL3114674 BXGC0040506 D-Proline C5H9NO2 ONIBWKKTOPOVIA-SCSAIBSYSA-N OC(=O)[C@H]1CCCN1 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 (2R)-pyrrolidin-1-ium-2-carboxylate 115.06 8988 DPR 50357224 CHEMBL80257 BXGC0040507 n.a C20H30O4 RFZAFMSAZOFRSM-CFVHAWITSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)C[C@H](O)[C@H]1[C@@]3(C)CCCC1(C)C)O InChI=1S/C20H30O4/c1-10-11-8-12(21)15-19(4)7-5-6-18(2,3)14(19)13(22)9-20(15,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-,17+,19+,20+/m0/s1 334.21 90670214 CHEMBL3233972 BXGC0040508 n.a C28H34O14 NLAWPKPYBMEWIR-IXDJDATCSA-N OC[C@@H]1O[C@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)OC)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19-,21-,22-,23+,24+,25-,26-,27+,28-/m0/s1 594.19 BXGC0040509 napelline C22H33NO3 AZAZKLKDEOMJBJ-AFJRDBIPSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4C[C@@H]([C@H](C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1 359.25 17749282 BXGC0040510 Beiwutine C33H45NO12 GPTAWZLFSGYZGC-UVNIHGBLSA-N COC[C@@]12CN(C)C3[C@]4(C2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20-,21+,22?,23+,24?,25+,26-,27+,29+, 647.29 102601273 BXGC0040511 3-Methoxy-4-acetoxycinnamyl angelate C17H20O5 GZZZGYBTVVSDGQ-PRIXGWFASA-N C/C=C(\C(=O)OC/C=C/c1ccc(c(c1)OC)OC(=O)C)/C InChI=1S/C17H20O5/c1-5-12(2)17(19)21-10-6-7-14-8-9-15(22-13(3)18)16(11-14)20-4/h5-9,11H,10H2,1-4H3/b7-6+,12-5- [(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl] (Z)-2-methylbut-2-enoate 304.13 5319394 BXGC0040512 n.a C45H74O19 IQHXARVDUZKXAP-MSBBZVGSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@@H]3C[C@@H](O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-42,46-56H,5-17H2,1-4H 918.48 BXGC0040513 29-norcycloartenol C29H48O XZEUYTKSAYNYPK-WXPWFURYSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 412.37 14524546 CHEMBL441883 BXGC0040514 n.a C38H50O6 RALMOKVINHMHFN-OGHRFRAUSA-N CC(=C)CC[C@@H]1C[C@]23C[C@@H](CC=C(C)C)C([C@@](C3=O)(C(=O)C(=C2OC1(C)C)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11,13,16-17,19,26-27,39-40H,3,12,14-15,18,20-21H2,1-2,4-10H3/t26-,27-,37-,38-/m1/s1 602.36 BXGC0040515 (3Z,6Z,8E)-dodecatrien-1-ol C12H20O CXJSBFUGEDXLPB-UHFFFAOYSA-N CCCCCCC=CC=CC=CO InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h7-13H,2-6H2,1H3 dodeca-1,3,5-trien-1-ol 180.15 71369370 BXGC0040516 fusarium toxin C18H22O5 IDRIRNCRDAJRDI-UHFFFAOYSA-N CC1CCCC(=O)CCCC=Cc2c(C(=O)O1)cc(O)cc2O InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3 16,18-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione 318.15 44135005 BXGC0040517 (2S,4R,6S,12R)-4-Methyl-12-(1-methylethenyl)-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-9(18),14,16(1)-triene-15-carboxylic acid methyl ester C21H24O6 PPHCYWKQJLNLQQ-LHRKNCQUSA-N COC(=O)c1cc2oc1C[C@@H](CCC1=C[C@H](C[C@@]3([C@@H]2O3)C)OC1=O)C(=C)C InChI=1S/C21H24O6/c1-11(2)12-5-6-13-7-14(25-19(13)22)10-21(3)18(27-21)17-9-15(20(23)24-4)16(8-12)26-17/h7,9,12,14,18H,1,5-6,8,10H2,2-4H3/t12-,14-,18-,21-/m1/s1 372.16 101158171 BXGC0040518 2alpha,3beta-[Oxycarbonyl[(2S)-3-hydroxy-5beta-methyltetrahydrofuran-3beta,2beta-diyl]oxy]-14-hydroxy-19-oxo-5alpha-carda-20(22)-enolide C29H38O9 VVJSEPMKQSGCHB-OLEQQPCLSA-N O=C[C@]12C[C@H]3OC(=O)[C@@]4([C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C4)C)O InChI=1S/C29H38O9/c1-15-11-28(33)24(32)37-22-12-27(14-30)17(10-21(22)38-25(28)36-15)3-4-20-19(27)5-7-26(2)18(6-8-29(20,26)34)16-9-23(31)35-13-16/h9,14-15,17-22,25,33-34H,3-8,10-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1 530.25 102408526 BXGC0040519 Xylopinidine C20H25NO4 ZYDJOHZLFVIQMA-UHFFFAOYSA-O COc1ccc(cc1O)CC1c2cc(OC)c(cc2CC[N+]1(C)C)O InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-18(23)20(25-4)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1 1-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol 344.19 12144635 BXGC0040520 gentamicin A C18H36N4O10 LKKVGKXCMYHKSL-QVNYEEQUSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)NC)O)N)[C@@H]([C@H]([C@@H]1O)O)N InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5S)-3,5-dihydroxy-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol 468.24 12810388 BXGC0040521 5,7-Dihydroxycoumarin C9H6O4 KIQQFVJHWNCGAU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(=O)cc2 InChI=1S/C9H6O4/c10-5-3-7(11)6-1-2-9(12)13-8(6)4-5/h1-4,10-11H 5,7-dihydroxychromen-2-one 178.03 5324654 93216 CHEMBL156000 BXGC0040522 norquadrangularic acid A C27H42O6 PLBUBUFCNAFBIN-IQPYMKAHSA-N OC(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C InChI=1S/C27H42O6/c1-15(5-8-21(30)31)16-9-10-24(3)17-6-7-18-25(4,22(32)33)19(28)13-20(29)27(18)14-26(17,27)12-11-23(16,24)2/h15-20,28-29H,5-14H2,1-4H3,(H,30,31)(H,32,33)/t15-,16-,17+,18+,19+,20+,23-,24+,25+,26+,27-/m1/s1 462.3 10790237 CHEMBL479490 BXGC0040523 n.a C22H32O6 RKFLDMZOLRTDIZ-CVYZWJSISA-N CCO[C@H]1C2=C(C(=O)C(=C(C2=O)[C@@H](CO)C)O)[C@@]2([C@@H]([C@@H]1O)C(C)(C)CCC2)C InChI=1S/C22H32O6/c1-6-28-19-13-14(17(26)16(25)12(15(13)24)11(2)10-23)22(5)9-7-8-21(3,4)20(22)18(19)27/h11,18-20,23,25,27H,6-10H2,1-5H3/t11-,18-,19+,20+,22-/m1/s1 392.22 BXGC0040524 n.a C55H82O19 QZUYNWNKCRNRLD-DVUDMZGASA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C55H82O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,5 1046.55 BXGC0040525 2-Methylbenzenesulfonimidic Acid C7H9NO2S YCMLQMDWSXFTIF-UHFFFAOYSA-N Cc1ccccc1S(=O)(=O)N InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) 2-methylbenzenesulfonimidic acid 171.04 6924 IEJ 35999 CHEMBL176892 BXGC0040526 rhyncophylline C22H28N2O4 DAXYUDFNWXHGBE-DTQAZKPQSA-N CO/C=C(\C1CC2N(CC1CC)CCC12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+ methyl (E)-2-(6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate 384.2 91744425 BXGC0040527 dipropyl sulfone C6H14O2S JEXYCADTAFPULN-UHFFFAOYSA-N CCCS(=O)(=O)CCC InChI=1S/C6H14O2S/c1-3-5-9(7,8)6-4-2/h3-6H2,1-2H3 1-propylsulfonylpropane 150.07 11709 BXGC0040528 2-Picolinic Acid C6H5NO2 SIOXPEMLGUPBBT-UHFFFAOYSA-N OC(=O)c1ccccn1 InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) pyridine-2-carboxylic acid 123.03 1018 6PC 50000407 CHEMBL72628 BXGC0040529 AIDS070900 C34H26O22 NLDMNSXOCDLTTB-LQZDAVIGSA-N O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34+/m1/s1 786.09 10056061 BXGC0040530 3-methyltricosanoic acid C24H48O2 MLBNWSYZPAYZIA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC(CC(=O)O)C InChI=1S/C24H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26) 3-methyltricosanoic acid 368.37 5319795 BXGC0040531 Lecanindole D C23H31NO2 QJRNEHJGTLWRJJ-BVYMYZFFSA-N O[C@@H]1CC[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C InChI=1S/C23H31NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,18,24-26H,9-13H2,1-4H3/t14-,18+,21+,22+,23+/m0/s1 353.24 44605900 50312006 CHEMBL1076438 BXGC0040532 Xanthatin-1,5beta-epoxide (4) C15H18O4 NGAVJIMZMAIVPV-SOFYJNGRSA-N CC(=O)/C=C/[C@@]12O[C@H]2C[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C InChI=1S/C15H18O4/c1-8-6-12-11(10(3)14(17)18-12)7-13-15(8,19-13)5-4-9(2)16/h4-5,8,11-13H,3,6-7H2,1-2H3/b5-4+/t8-,11+,12-,13-,15+/m0/s1 262.12 14633040 233120 BXGC0040533 Eupatoranolide C17H22O4 ARFAWNXJYKFWKI-UHFFFAOYSA-N CC(=O)OC1CC2C(C)CC3C(=C(C)C(=O)O3)C2C=C1C InChI=1S/C17H22O4/c1-8-6-15-16(10(3)17(19)21-15)13-5-9(2)14(7-12(8)13)20-11(4)18/h5,8,12-15H,6-7H2,1-4H3 (1,5,8-trimethyl-2-oxo-4,5,5a,6,7,9a-hexahydro-3aH-benzo[e][1]benzofuran-7-yl) acetate 290.15 5317292 BXGC0040534 Fungisterol C28H48O PUGBZUWUTZUUCP-CCMQXISXSA-N O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2(C1CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20+,21-,22-,24+,25?,26-,27-,28+/m0/s1 (3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 11560405 BXGC0040535 Nimolicinol C28H34O7 VXKRRVRNHBWLTO-VBPYNQNZSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)O[C@]([C@@]1(CC3)C)(O)c1ccoc1)(C)C=CC(=O)C2(C)C InChI=1S/C28H34O7/c1-16(29)34-22-13-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,22)6)14-23(31)35-28(26,32)17-9-12-33-15-17/h8-10,12,14-15,18-19,22,32H,7,11,13H2,1-6H3/t18-,19+,22-,25-,26-,27-,28-/m1/s1 482.23 184937 CHEMBL1774406 BXGC0040536 Magnolialide C15H20O3 STUGAIDUQVESQE-AXUDZLLCSA-N CC1=C2C3OC(=O)C(=C)[C@@H]3CC[C@]2([C@@H](CC1)O)C InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-11,13,16H,2,4-7H2,1,3H3/t10-,11+,13?,15-/m0/s1 (3aS,5aR,6R)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 248.14 5319200 BXGC0040537 2-(beta-D-Glucopyranosyloxy)-5-[(6S)-6,7-dihydroxy-3,7-dimethyl-2-octenyl]benzoic acid methyl ester C24H36O10 IWBVHETYNCDSPZ-ACKWNHRGSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2C(=O)OC)C/C=C(/CC[C@@H](C(O)(C)C)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H36O10/c1-13(6-10-18(26)24(2,3)31)5-7-14-8-9-16(15(11-14)22(30)32-4)33-23-21(29)20(28)19(27)17(12-25)34-23/h5,8-9,11,17-21,23,25-29,31H,6-7,10,12H2,1-4H3/b13-5+/t17-,18+,19-,20+,21-,23-/m1/s1 methyl 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 484.23 71660038 BXGC0040538 n.a C16H26O6 QKJOREVIVNVECZ-RCZWDNKTSA-N OC[C@H]1O[C@@H](OCC(=C)[C@@H]2CCC(=CC2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O6/c1-9-3-5-11(6-4-9)10(2)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,2,4-8H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1 314.17 BXGC0040539 Funiferine C38H42N2O6 ODCYIKWOTVSPKB-UHFFFAOYSA-N COc1cc2CCN(C3c2cc1Oc1c2c(CCN(C2Cc2ccc(c(c4cc(C3)ccc4OC)c2)O)C)cc(c1OC)OC)C InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-23-8-10-32(42-3)28(16-23)27-15-22(7-9-31(27)41)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3 622.3 426395 CHEMBL1969696 BXGC0040540 alpha-Isolupanine C15H24N2O JYIJIIVLEOETIQ-YIYPIFLZSA-N O=C1CCC[C@H]2N1C[C@H]1C[C@@H]2CN2[C@H]1CCCC2 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14-/m1/s1 248.19 6575009 BXGC0040541 n.a C32H38O17 CZRAPNGXDBHAHC-CXYAOODNSA-N COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(c(c3)OC)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-26(39)28(41)29(42)31(46-23)49-32(15-34)30(27(40)22(13-33)48-32)47-25(38)10-6-17-4-8-19(36)21(12-17)44-2/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3/b9-5+,10-6+/t22-,23+,26-,27-,28+,29-,30+ 694.21 BXGC0040542 bangangxanthone B C18H16O5 ZXAITARLYXDVLJ-UHFFFAOYSA-N CC(=CCc1cc(O)c2c(c1O)c(=O)c1c(o2)cccc1O)C InChI=1S/C18H16O5/c1-9(2)6-7-10-8-12(20)18-15(16(10)21)17(22)14-11(19)4-3-5-13(14)23-18/h3-6,8,19-21H,7H2,1-2H3 1,4,8-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one 312.1 11536905 BXGC0040543 (5R)-5-(1-hydroxyethyl)-5H-furan-2-one C6H8O3 BGMOXLYBBTWIMD-CRCLSJGQSA-N C[C@@H]([C@@H]1OC(=O)C=C1)O InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h2-5,7H,1H3/t4-,5+/m0/s1 (2R)-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one 128.05 10986239 BXGC0040544 Thalifaberine C41H48N2O8 RRKYSGHTIGWTJQ-CONSDPRKSA-N COc1c(OC)cc2c(c1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1cc(OC)c(c3)OC)C[C@H]1c3c2c(OC)c(c(c3CCN1C)OC)OC InChI=1S/C41H48N2O8/c1-42-16-14-24-19-32(44-3)33(45-4)21-27(24)30(42)18-23-10-12-25(13-11-23)51-38-29-20-31-35-26(15-17-43(31)2)37(47-6)41(50-9)40(49-8)36(35)28(29)22-34(46-5)39(38)48-7/h10-13,19,21-22,30-31H,14-18,20H2,1-9H3/t30-,31-/m0/s1 696.34 159246 CHEMBL498913 BXGC0040545 Dehydroanhydrolycorine C16H11NO2 DXWYHCCVRJSZEP-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)c2cccc3c2n(C1)cc3 InChI=1S/C16H11NO2/c1-2-10-4-5-17-8-11-6-14-15(19-9-18-14)7-13(11)12(3-1)16(10)17/h1-7H,8-9H2 249.08 10999422 BXGC0040546 6'-O-p-Methoxy-trans-cinnamoylharpagide C25H32O12 FLGNDYLGJFFGQZ-HWOKHOLDSA-N COc1ccc(cc1)/C=C/C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O12/c1-24(31)11-16(26)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(36-22)12-35-17(27)8-5-13-3-6-14(33-2)7-4-13/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3/b8-5+/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-/m1/s1 [(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate 524.19 10984208 CHEMBL518566 BXGC0040547 uridine C9H12N2O6 DRTQHJPVMGBUCF-MLQRGLMKSA-N OC[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6+,7+,8+/m0/s1 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 244.07 7059437 BXGC0040548 n.a C14H26O3 FTIVKFWFAQMVTF-VXUPGSCNSA-N O[C@@H]1CCC[C@]2([C@@H]1[C@@H](O)[C@@H](CC2)C(O)(C)C)C InChI=1S/C14H26O3/c1-13(2,17)9-6-8-14(3)7-4-5-10(15)11(14)12(9)16/h9-12,15-17H,4-8H2,1-3H3/t9-,10-,11+,12+,14-/m1/s1 242.19 BXGC0040549 Methtryptoline C12H14N2 LPIJOZBIVDCQTE-QMMMGPOBSA-N C[C@@H]1NCCc2c1[nH]c1c2cccc1 InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1 (1S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole 186.12 704991 QGK BXGC0040550 Dihydrooenanthotoxin C17H24O2 SZYKBBPFQKNSPD-NNRSTCLESA-N CCC[C@H](CC/C=C/C=C/C#CC#CCCCO)O InChI=1S/C17H24O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,17-19H,2,11-16H2,1H3/b6-4+,10-8+/t17-/m1/s1 (8E,10E,14R)-heptadeca-8,10-dien-4,6-diyne-1,14-diol 260.18 44138864 CHEMBL570308 BXGC0040551 n.a C41H30O27 NZSINGZMFXQBMF-CKGPCKTDSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c4c3[C@H]3C(=CC(=O)C(C3(O)O)(O4)O)C(=O)O[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@@H]2OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)64-30-22-9-62-37(57)13-7-21(48)29(53)31-24(13)25-14(8-23(49)41(61,68-31)40(25,59)60)38(58)65-32(30)33(66-35(55)11-3-17(44)27(51)18(45)4-11)39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12/h1-8,22,25,30,32 954.1 BXGC0040552 Manool C20H34O CECREIRZLPLYDM-PIKOESSRSA-N C=C[C@](CC[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1 (3S)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol 290.26 636732 BXGC0040553 n.a C30H26O6 YVNQUXVHSWGXSJ-UHFFFAOYSA-N COc1cc(Oc2c(O)ccc3c2CCc2c3c(OC)cc(c2)O)cc2c1c1ccc(cc1CC2)O InChI=1S/C30H26O6/c1-34-26-14-20(32)12-17-5-7-24-23(29(17)26)9-10-25(33)30(24)36-21-13-18-4-3-16-11-19(31)6-8-22(16)28(18)27(15-21)35-2/h6,8-15,31-33H,3-5,7H2,1-2H3 482.17 BXGC0040554 1-Deacetylkhivorin C30H40O9 MDGMZSZCOKIMKV-GSPPVYKTSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@@H]([C@@]3(CC2)C)c1ccoc1)C)O InChI=1S/C30H40O9/c1-15(31)36-21-13-20(33)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)22(37-16(2)32)12-19(28)26(21,3)4/h9,11,14,18-24,33H,8,10,12-13H2,1-7H3/t18-,19+,20+,21-,22-,23-,24-,27+,28-,29+,30-/m1/s1 544.27 71718799 CHEMBL2332195 BXGC0040555 Quararibea lactone C6H13NO3 OSCCDBFHNMXNME-LMVFSUKVSA-N C[C@H]([C@@H]([C@@H](C(=O)O)N)C)O InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4+,5-/m0/s1 (2S,3R,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate 147.09 2769418 BXGC0040556 Methylconiferin C17H24O8 SCOBOZBTFMWPOO-AAHFWSMJSA-N COC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O8/c1-22-7-3-4-10-5-6-11(12(8-10)23-2)24-17-16(21)15(20)14(19)13(9-18)25-17/h3-6,8,13-21H,7,9H2,1-2H3/b4-3+/t13-,14-,15+,16-,17-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]oxane-3,4,5-triol 356.15 5319561 CHEMBL3236506 BXGC0040557 (-)-Stagonolide D C10H14O4 HKOAILQLQLJCFO-MMSORMPISA-N O=C1CC[C@H](O)/C=C/[C@@H]2[C@H]([C@H](O1)C)O2 InChI=1S/C10H14O4/c1-6-10-8(14-10)4-2-7(11)3-5-9(12)13-6/h2,4,6-8,10-11H,3,5H2,1H3/b4-2+/t6-,7-,8-,10+/m1/s1 198.09 132494994 BXGC0040558 7-Deacetyl-7-benzoylgedunin C33H36O7 FJGQKVDLYYRRKR-VHSMAHMUSA-N O=C(c1ccccc1)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C InChI=1S/C33H36O7/c1-29(2)22-17-24(38-27(35)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)39-28(36)26-33(31,32)40-26/h6-10,12-14,16,18,21-22,24-26H,11,15,17H2,1-5H3/t21-,22+,24-,25+,26-,30-,31+,32+,33-/m1/s1 544.25 52952112 CHEMBL1774396 BXGC0040559 n.a C33H48O7 HMQUPTWBYAHHSX-SQDBZJPASA-N CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@@H]1OC1(C)C InChI=1S/C33H48O7/c1-17(34)38-25-15-23-29(2,3)24(36)12-13-31(23,6)26-20(35)16-32(7)19(10-11-22(32)33(25,26)8)18-14-21(39-28(18)37-9)27-30(4,5)40-27/h11-13,18-21,23,25-28,35H,10,14-16H2,1-9H3/t18-,19-,20+,21-,23-,25+,26+,27-,28+,31-,32-,33+/m0/s1 556.34 BXGC0040560 5,6,7,3',4',5'-Hexamethoxyflavone C21H22O8 DYDFNKUHYXHWFM-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC InChI=1S/C21H22O8/c1-23-15-7-11(8-16(24-2)19(15)26-4)13-9-12(22)18-14(29-13)10-17(25-3)20(27-5)21(18)28-6/h7-10H,1-6H3 5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 402.13 185670 50420208 CHEMBL370963 BXGC0040561 n.a C15H22Br2O3 CJKNEXXODMOERQ-OCFHUKCCSA-N Br[C@H]1C[C@@]23[C@H](C[C@]1(C)O)O[C@](C3(C)C)(C=C[C@@]2(C)O)Br InChI=1S/C15H22Br2O3/c1-11(2)14-7-9(16)12(3,18)8-10(14)20-15(11,17)6-5-13(14,4)19/h5-6,9-10,18-19H,7-8H2,1-4H3/t9-,10-,12-,13+,14-,15-/m0/s1 407.99 BXGC0040562 2-cis-Dehydromatricarianol C10H8O JTVVPVMSFPTJLN-HJWRWDBZSA-N OC/C=C\C#CC#CC#CC InChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8- (Z)-dec-2-en-4,6,8-triyn-1-ol 144.06 90474911 BXGC0040563 Dehydroleucodin C15H16O3 SKNVIAFTENCNGB-BPNCWPANSA-N CC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13-,14-/m0/s1 (3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione 244.11 73440 50318392 CHEMBL441260 BXGC0040564 n.a C27H32N2O9 YWKCKNNZOGDZTJ-BJJMRNPYSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)C[C@@H]2N(C3)[C@@H](Cc3c2[nH]c2c3cccc2)C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32N2O9/c1-2-13-15-7-18-21-16(14-5-3-4-6-17(14)28-21)8-19(25(34)35)29(18)9-12(15)11-36-26(13)38-27-24(33)23(32)22(31)20(10-30)37-27/h2-6,11,13,15,18-20,22-24,26-28,30-33H,1,7-10H2,(H,34,35)/t13-,15-,18+,19+,20+,22+,23-,24+,26+,27-/m1/s1 528.21 10324646 BXGC0040565 n.a C21H22O13 QQCZNZXPXUYJPB-UZDICKIFSA-N COc1cc(O)c(cc1O)[C@@H]1CC(=O)c2c(O1)c(O)c(c(c2O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H22O13/c1-31-12-3-7(22)6(2-8(12)23)11-4-9(24)13-15(27)16(28)20(18(30)19(13)33-11)34-21-17(29)14(26)10(25)5-32-21/h2-3,10-11,14,17,21-23,25-30H,4-5H2,1H3/t10-,11+,14+,17-,21+/m1/s1 482.11 BXGC0040566 N-methyl-trans-4-hydroxy-L-proline C6H11NO3 FMIPNAUMSPFTHK-UHNVWZDZSA-N O[C@H]1CN([C@@H](C1)C(=O)O)C InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5+/m1/s1 (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid 145.07 11768700 BXGC0040567 n.a C20H22O3 TUEMIKSAUYUUDK-GXTWGEPZSA-N C[C@H]1C[C@@H]1CC(=O)c1c(C)ccc2c1C(=O)C(=O)C(=C2)C(C)C InChI=1S/C20H22O3/c1-10(2)15-8-13-6-5-11(3)17(18(13)20(23)19(15)22)16(21)9-14-7-12(14)4/h5-6,8,10,12,14H,7,9H2,1-4H3/t12-,14+/m0/s1 310.16 BXGC0040568 Buprenorphine C29H41NO4.ClH UAIXRPCCYXNJMQ-RZIPZOSSSA-N CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O.Cl InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1 503.28 3033050 CHEMBL1200401 BXGC0040569 n.a C18H16N2O8 PHGYRWDYJWBGFA-BFIGBBASSA-N OC(=O)[C@H]1CC2=CC(=O)C(=O)C=C2N1/C=C/C1=CC(=C(O)O)N[C@@H](C1)C(=O)O InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,19,23-24H,4-5H2,(H,25,26)(H,27,28)/b2-1+/t11-,13+/m0/s1 (2R)-1-[(E)-2-[(2S)-2-carboxy-6-(dihydroxymethylidene)-2,3-dihydro-1H-pyridin-4-yl]ethenyl]-5,6-dioxo-2,3-dihydroindole-2-carboxylic acid 388.09 BXGC0040570 n.a C84H64O18 BREASIWVQKRBKT-CVNOFDODSA-N Oc1ccc(cc1)[C@@H]([C@H]1c2cc(O)cc(c2[C@@H]([C@H]2c3c1c(O)cc(c3[C@@H]([C@H]2c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O)O)c1c(O)cc(cc1O)[C@@H]1[C@@H](c2ccc(cc2)O)[C@@H]2c3c1c(O)cc1c3[C@@H](c3c([C@@H]2c2ccc(cc2)O)c(O)cc(c3)O)[C@@H](O1)c1ccc(cc1)O InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-69(42-25-50(91)29-51(92)26-42)76-60(99)34-61(100)78-73(54-30-52(93)32-58(97)71(54)66(80(64)82(76)78)38-5-17-46(87)18-6-38)68(40-9-21-48(89)22-10-40)75-56(95)27-43(28-57(75)96)70-65(37-3-15-45(86)16-4-37)81-67(3 1360.41 BXGC0040571 n.a C29H36O5 OMBNGHNNZSKBRK-NOPQMENISA-N O=C(OC12CC(C(C2C2OC2(C)CCC2C(/C=C(/C1=O)\C)C2(C)C)O)C)/C=C/c1ccccc1 InChI=1S/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(31)18(2)16-29(23,25(17)32)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,31H,13-14,16H2,1-5H3/b12-11+,17-15+ 464.26 BXGC0040572 16-hydroxycarnosol C20H26O5 MWLHJCBZAWPKEY-UEHSGRLWSA-N OC[C@@H](c1cc2[C@H]3OC(=O)[C@@]4(c2c(c1O)O)[C@@H](C3)C(C)(C)CCC4)C InChI=1S/C20H26O5/c1-10(9-21)11-7-12-13-8-14-19(2,3)5-4-6-20(14,18(24)25-13)15(12)17(23)16(11)22/h7,10,13-14,21-23H,4-6,8-9H2,1-3H3/t10-,13-,14-,20+/m0/s1 346.18 12966869 BXGC0040573 Magnaldehyde C C18H18O5 NHIYVGKMRUPRNM-OWOJBTEDSA-N O=C/C=C/c1ccc(c(c1)c1cc(ccc1O)CC(CO)O)O InChI=1S/C18H18O5/c19-7-1-2-12-3-5-17(22)15(9-12)16-10-13(4-6-18(16)23)8-14(21)11-20/h1-7,9-10,14,20-23H,8,11H2/b2-1+ (E)-3-[3-[5-(2,3-dihydroxypropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enal 314.12 5319188 BXGC0040574 isomaltulose C12H22O11 PVXPPJIGRGXGCY-TZLCEDOOSA-N OC[C@H]1O[C@H](OC[C@H]2OC([C@H]([C@@H]2O)O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol 342.12 439559 BXGC0040575 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone C6H8O4 GMQUMWVEWMCMOQ-UHFFFAOYSA-N CC1=C(O)C(=O)C(O1)(C)O InChI=1S/C6H8O4/c1-3-4(7)5(8)6(2,9)10-3/h7,9H,1-2H3 2,4-dihydroxy-2,5-dimethylfuran-3-one 144.04 538757 BXGC0040576 ginsenol C15H26O QOXUIQMPPDIDGM-PMOUVXMZSA-N CC1(C)C[C@@]2([C@@]3([C@H]1CC[C@@]2(C)CCC3)C)O InChI=1S/C15H26O/c1-12(2)10-15(16)13(3)7-5-8-14(15,4)11(12)6-9-13/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1 222.2 3082861 CHEMBL470270 BXGC0040577 n.a C40H60O6 XWJQKJGYCVQLON-RBZLTNCOSA-N C[C@H](C[C@H]1O[C@H]2[C@H](O1)c1cc(C(C)C)c(c(c1[C@@]1([C@@H]2C(C)(C)CCC1)C)O)O)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C40H60O6/c1-22(2)25-21-26-30(32(42)31(25)41)40(9)19-10-16-37(5,6)35(40)34-33(26)45-29(46-34)20-23(3)12-14-27-24(4)13-15-28-38(27,7)17-11-18-39(28,8)36(43)44/h21-23,27-29,33-35,41-42H,4,10-20H2,1-3,5-9H3,(H,43,44)/t23-,27-,28+,29+,33+,34-,35-,38+, 636.44 BXGC0040578 5-hydroxy-2-(hydroxymethyl)-7-methoxy-6-(methoxymethyl)chromen-4-one C13H14O6 BXYJIQZTOCYBGX-UHFFFAOYSA-N COCc1c(OC)cc2c(c1O)c(=O)cc(o2)CO InChI=1S/C13H14O6/c1-17-6-8-10(18-2)4-11-12(13(8)16)9(15)3-7(5-14)19-11/h3-4,14,16H,5-6H2,1-2H3 5-hydroxy-2-(hydroxymethyl)-7-methoxy-6-(methoxymethyl)chromen-4-one 266.08 10015748 CHEMBL464294 BXGC0040579 Saucerneol D C31H36O8 BYTPMMJRDFCGKX-GJRFZWDISA-N COc1cc(ccc1O[C@@H]([C@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C31H36O8/c1-17-18(2)31(22-8-11-24-28(15-22)37-16-36-24)39-30(17)21-9-12-25(27(14-21)35-6)38-19(3)29(32)20-7-10-23(33-4)26(13-20)34-5/h7-15,17-19,29-32H,16H2,1-6H3/t17-,18-,19-,29-,30+,31+/m1/s1 (1S,2R)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol 536.24 44580018 CHEMBL520077 BXGC0040580 Isochavicine C17H19NO3 MXXWOMGUGJBKIW-MFDSWNTHSA-N O=C(N1CCCCC1)/C=C/C=C\c1ccc2c(c1)OCO2 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3+ (2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one 285.14 1548914 BXGC0040581 micrandilactone A C29H36O12 GMAMWSYYSPPHAF-APIHYUMDSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)[C@@H]4[C@H](C[C@H]3C(O2)(C)C)O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@]6([C@@](C5=O)(C)O)O)C InChI=1S/C29H36O12/c1-11-17-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-13(23(2,3)38-14(27)9-15(31)39-27)8-12(30)16(26)18(32)29(21,40-17)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,19-,21+,24-,25-,26-,27+,28-,29 576.22 101240964 BXGC0040582 nantenine C20H21NO4 WSVWKHTVFGTTKJ-AWEZNQCLSA-N COc1c(OC)cc2c3c1c1cc4OCOc4cc1C[C@@H]3N(CC2)C InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1 339.15 197001 50160160 CHEMBL179440 BXGC0040583 (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide C24H33NO3 FPMPOFBEYSSYDQ-UHFFFAOYSA-N CC(CN=C(C=CC=CCCCCCCC=Cc1ccc2c(c1)OCO2)O)C InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26) 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide 383.25 179663 BXGC0040584 Calcaratarin B C20H32O2 JSNVJPLVHIOLEM-YPCBCADOSA-N OC(=O)C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h7,16-17H,2,6,8-13H2,1,3-5H3,(H,21,22)/b14-7-/t16-,17-,20+/m0/s1 (Z)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-3-enoic acid 304.24 10756929 BXGC0040585 14alpha-hydroxygelsamydine C29H36N2O7 CBVXQOVXUHPFED-QNMYMKJASA-N OC[C@@H]1[C@@H](C)C[C@H]2[C@@H]1[C@H](C[C@H](C1=N[C@@H]3[C@@H]4[C@H]1[C@@H](O)[C@H]([C@@]1(C3)C(=O)N(c3c1cccc3)OC)OC4)C)C(=O)O2 InChI=1S/C29H36N2O7/c1-13-9-21-22(16(13)11-32)15(27(34)38-21)8-14(2)24-23-17-12-37-26(25(23)33)29(10-19(17)30-24)18-6-4-5-7-20(18)31(36-3)28(29)35/h4-7,13-17,19,21-23,25-26,32-33H,8-12H2,1-3H3/t13-,14+,15-,16+,17+,19-,21-,22+,23+,25+,26+,29-/m0/s1 524.25 44559138 CHEMBL510608 BXGC0040586 n.a C30H26O11 YQTLJOBSWBOCRZ-KEQINOFFSA-N Oc1cc2O[C@@H](Cc2c(c1)O)[C@@H](c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-7-19(34)15-10-26(40-25(15)8-14)27(12-1-3-17(32)21(36)5-12)28-23(38)11-20(35)16-9-24(39)29(41-30(16)28)13-2-4-18(33)22(37)6-13/h1-8,11,24,26-27,29,31-39H,9-10H2/t24-,26-,27-,29+/m0/s1 (2R,3S)-8-[(R)-[(2S)-4,6-dihydroxy-2,3-dihydro-1-benzofuran-2-yl]-(3,4-dihydroxyphenyl)methyl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 562.15 24823842 BXGC0040587 Morusimic acid E C24H45NO10 OAVANBAUUXSKIH-LGKKHPCTSA-N OC[C@@H]1N[C@H](CCCCCCCCC[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(=O)O)CC[C@H]1O InChI=1S/C24H45NO10/c26-13-17-18(28)11-10-15(25-17)8-6-4-2-1-3-5-7-9-16(12-20(29)30)34-24-23(33)22(32)21(31)19(14-27)35-24/h15-19,21-28,31-33H,1-14H2,(H,29,30)/t15-,16-,17+,18-,19-,21-,22+,23-,24-/m1/s1 (3R)-12-[(2R,5R,6S)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoic acid 507.3 10885684 BXGC0040588 neohesperidin C28H34O15 ARGKVCXINMKCAZ-VJROLDEYSA-N OC[C@H]1OC(Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28?/m0/s1 7-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 610.19 45358138 BXGC0040589 Phomalactone C8H10O3 OKDRUMBNXIYUEO-VHJVCUAWSA-N C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O InChI=1S/C8H10O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-7,9H,1H3/b3-2+/t6-,7-/m0/s1 (2S,3S)-3-hydroxy-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one 154.06 6475274 CHEMBL450609 BXGC0040590 (24S)-5alpha-cholestane-3beta,4beta,6beta,8,15beta,24-hexaol C27H48O6 ZYJVXGGOTKOCRF-OSPLPSAJSA-N CC([C@H](CC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@H]([C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)C)O)C InChI=1S/C27H48O6/c1-14(2)17(28)7-6-15(3)16-12-19(30)24-25(16,4)11-9-21-26(5)10-8-18(29)23(32)22(26)20(31)13-27(21,24)33/h14-24,28-33H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20-,21-,22+,23+,24-,25-,26-,27+/m1/s1 (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol 468.35 21630080 CHEMBL495064 BXGC0040591 n.a C21H36O7 PXMONFDWFWAIMC-MPSLSGHYSA-N OCC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C)C)C InChI=1S/C21H36O7/c1-20(2,28-19-18(26)17(25)16(24)15(11-23)27-19)13-6-8-21(3)7-4-5-12(10-22)14(21)9-13/h5,13-19,22-26H,4,6-11H2,1-3H3/t13-,14+,15-,16-,17+,18-,19+,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,8aR)-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 400.25 57391287 CHEMBL1956943 BXGC0040592 n.a C41H28O26 AXDZXGZBQRTJSG-JIZJWZDPSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(c4c(C(=O)O2)cc(O)c(c4O)O)c(c(c1O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O26/c42-14-1-8(2-15(43)25(14)49)36(57)67-41-35-34(65-38(59)10-4-16(44)26(50)29(53)20(10)9-3-13(40(61)66-35)24(48)32(56)23(9)47)33-19(63-41)7-62-37(58)11-5-17(45)27(51)30(54)21(11)22-12(39(60)64-33)6-18(46)28(52)31(22)55/h1-6,19,33-35,41-56H 936.09 BXGC0040593 n.a C19H14O6 NQBOMJLVTCBDBV-UHFFFAOYSA-N COc1cc2cc3COC(=O)c3c(c2cc1O)c1ccc(c(c1)O)O InChI=1S/C19H14O6/c1-24-16-6-10-4-11-8-25-19(23)18(11)17(12(10)7-15(16)22)9-2-3-13(20)14(21)5-9/h2-7,20-22H,8H2,1H3 338.08 BXGC0040594 n.a C30H50O3 BWYZTOBVTZACSG-UMFIGWNZSA-N OC[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@@H]([C@@]1(CC2)C)CCC(=O)O[C@@H]3C)C)C)(C)C InChI=1S/C30H50O3/c1-20-26(4)11-10-22-27(5,21(26)8-9-24(32)33-20)13-14-29(7)23-18-25(2,3)12-16-30(23,19-31)17-15-28(22,29)6/h20-23,31H,8-19H2,1-7H3/t20-,21+,22+,23+,26-,27+,28-,29+,30-/m1/s1 458.38 BXGC0040595 taxisterone C27H44O6 KFLDRYHMXLUSFO-ISSBNPATSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@](CCCC(O)(C)C)(O)C)C InChI=1S/C27H44O6/c1-23(2,31)9-6-10-26(5,32)22-8-12-27(33)17-13-19(28)18-14-20(29)21(30)15-24(18,3)16(17)7-11-25(22,27)4/h13,16,18,20-22,29-33H,6-12,14-15H2,1-5H3/t16-,18-,20+,21-,22-,24+,25+,26-,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 464.31 15251158 CHEMBL2087145 BXGC0040596 sarcovagine C C30H50N2O3 PYRZUULULPXFOM-JYCZEJBLSA-N C/C=C(/C(=N[C@H]1CC[C@]2(C([C@H]1OC(=O)C)CCC1C2CC[C@]2(C1CC[C@@H]2C(N(C)C)C)C)C)O)\C InChI=1S/C30H50N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,19,21-27H,10-17H2,1-8H3,(H,31,34)/b18-9+/t19?,21?,22-,23?,24?,25?,26+,27-,29-,30-/m1/s1 [(3S,4R,10R,13S,17S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 486.38 54612864 BXGC0040597 Woorenoside Ii C30H38O13 ZIFCIVGCLRSBBD-DSLKXWCTSA-N OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](COC(=O)C)[C@@H](O3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H38O13/c1-15(32)41-14-19-18-9-16(7-6-8-40-30-26(35)25(34)24(33)23(13-31)42-30)10-20(36-2)28(18)43-27(19)17-11-21(37-3)29(39-5)22(12-17)38-4/h6-7,9-12,19,23-27,30-31,33-35H,8,13-14H2,1-5H3/b7-6+/t19-,23-,24-,25+,26-,27+,30-/m1/s1 [(2R,3S)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate 606.23 10326334 CHEMBL453722 BXGC0040598 methyl acetoacetate C5H8O3 WRQNANDWMGAFTP-UHFFFAOYSA-N COC(=O)CC(=O)C InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3 methyl 3-oxobutanoate 116.05 7757 CHEMBL3186053 BXGC0040599 n-pentyl beta-carboline-1-propionate C19H22N2O2 OXYXZGCPXAISTO-UHFFFAOYSA-N CCCCCOC(=O)CCc1nccc2c1[nH]c1c2cccc1 InChI=1S/C19H22N2O2/c1-2-3-6-13-23-18(22)10-9-17-19-15(11-12-20-17)14-7-4-5-8-16(14)21-19/h4-5,7-8,11-12,21H,2-3,6,9-10,13H2,1H3 pentyl 3-(9H-pyrido[3,4-b]indol-1-yl)propanoate 310.17 11404122 BXGC0040600 Serralactone A C15H20O3 USNIKHVJRCUVQY-RMRHIDDWSA-N CC1=C2C[C@H]3C(=CC[C@H]([C@@]3(C[C@@H]2OC1=O)C)O)C InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,11-13,16H,5-7H2,1-3H3/t11-,12-,13+,15+/m0/s1 (4aS,8R,8aR,9aS)-8-hydroxy-3,5,8a-trimethyl-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one 248.14 44627499 CHEMBL1085417 BXGC0040601 n.a C45H54N2O20 CKFYUMFIMANAFG-MLGRCLDVSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@@H]([C@@H]2C=C)CCc2c(nc(c3c2c2ccccc2[nH]3)C[C@@H]2[C@H](C=C)[C@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H54N2O20/c1-5-18-20(24(40(58)60-3)16-62-42(18)66-44-37(54)35(52)33(50)28(14-48)64-44)11-12-22-30-21-9-7-8-10-26(21)46-32(30)27(47-31(22)39(56)57)13-23-19(6-2)43(63-17-25(23)41(59)61-4)67-45-38(55)36(53)34(51)29(15-49)65-45/h5-10,16-20,23,28-29 942.33 BXGC0040602 proanthocyanidin C31H28O12 JPFCOVZKLAXXOE-UHFFFAOYSA-N COc1c(O)cc(cc1O)C1Oc2c(CC1O)c(O)cc(c2C1C(O)C(Oc2c1c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3 2-(3,5-dihydroxy-4-methoxyphenyl)-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 592.16 21881649 BXGC0040603 n.a C20H23NO4 PYZSGSJHVLTFAH-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1O)CCc1c3cc(OC)c(c1)OC InChI=1S/C20H23NO4/c1-23-18-8-12-6-7-21-15(14(12)10-17(18)22)5-4-13-9-19(24-2)20(25-3)11-16(13)21/h8-11,15,22H,4-7H2,1-3H3/t15-/m0/s1 341.16 BXGC0040604 Rumejaposide D C21H22O11 CJNNQZOWSNWYQZ-CRZBQJGTSA-N OCc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)cc(c1)O InChI=1S/C21H22O11/c22-5-7-1-9-14(11(25)2-7)17(28)15-10(3-8(24)4-12(15)26)21(9,31)20-19(30)18(29)16(27)13(6-23)32-20/h1-4,13,16,18-20,22-27,29-31H,5-6H2/t13-,16-,18+,19-,20-,21-/m1/s1 (10R)-1,3,8,10-tetrahydroxy-6-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one 450.12 90929867 BXGC0040605 6''-O-Acetylliquiritin C23H24O10 HKUBLIRXXFRGKE-DNNBANOASA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O10/c1-11(24)30-10-19-20(27)21(28)22(29)23(33-19)31-14-5-2-12(3-6-14)17-9-16(26)15-7-4-13(25)8-18(15)32-17/h2-8,17,19-23,25,27-29H,9-10H2,1H3/t17-,19+,20+,21-,22+,23+/m0/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-2-yl]methyl acetate 460.14 101051311 BXGC0040606 carnosol C20H26O4 XUSYGBPHQBWGAD-YFCRFVGBSA-N O=C1O[C@H]2CC3[C@]1(CCCC3(C)C)c1c2cc(c(c1O)O)C(C)C InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14?,20+/m0/s1 330.18 6324890 BXGC0040607 Tuduranine C18H19NO3 KUECBJOPWMRHEX-CQSZACIVSA-N COc1cc2CCN[C@H]3c2c(c1OC)c1cc(O)ccc1C3 InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m1/s1 (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10-ol 297.14 363262 BXGC0040608 Anthrasesamone B C20H18O4 HYYBBHOZHJSIKO-UHFFFAOYSA-N CC(=CCCc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1)C InChI=1S/C20H18O4/c1-11(2)6-5-7-12-10-15(21)16-17(18(12)22)20(24)14-9-4-3-8-13(14)19(16)23/h3-4,6,8-10,21-22H,5,7H2,1-2H3 1,4-dihydroxy-2-(4-methylpent-3-enyl)anthracene-9,10-dione 322.12 21576545 BXGC0040609 5-methylaceto-5'-(3-buten-1-ynyl)-2,2'-bithienyl C15H12O2S2 SYEWLUATUDURPR-UHFFFAOYSA-N C=CC#Cc1ccc(s1)c1ccc(s1)COC(=O)C InChI=1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3 [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate 288.03 5315563 BXGC0040610 Pongachromene C22H18O6 SVCOJIPWISPOJZ-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2 InChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-18(23)21(24-3)19(27-20(13)14)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3 2-(1,3-benzodioxol-5-yl)-3-methoxy-8,8-dimethylpyrano[2,3-f]chromen-4-one 378.11 14033985 CHEMBL573848 BXGC0040611 Butyl sinapate C15H20O5 ADHXGGDIBVABLZ-VOTSOKGWSA-N CCCCOC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C15H20O5/c1-4-5-8-20-14(16)7-6-11-9-12(18-2)15(17)13(10-11)19-3/h6-7,9-10,17H,4-5,8H2,1-3H3/b7-6+ butyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 280.13 11808091 BXGC0040612 3-O-Methylellagic acid 3'-rhamnoside C21H18O12 UNIJYMVRSKZTJI-HFGFDTQGSA-N COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3/t5-,12-,13+,14+,21-/m0/s1 462.08 5319609 CHEMBL1221847 BXGC0040613 EINECS 228-192-3 C10H20O6 AQWPITGEZPPXTJ-SPFKKGSWSA-N COC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1OC)OC)OC InChI=1S/C10H20O6/c1-12-5-6-7(13-2)8(14-3)9(15-4)10(11)16-6/h6-11H,5H2,1-4H3/t6-,7-,8+,9-,10+/m1/s1 (2S,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-ol 236.13 111162 BXGC0040614 Isochandalone C25H24O5 CUDNUXBRPAPDBJ-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1)C=CC(O2)(C)C)C InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-21-22(23(17)27)24(28)18(13-29-21)15-6-8-20-16(11-15)9-10-25(3,4)30-20/h5-6,8-13,26-27H,7H2,1-4H3 3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one 404.16 15907834 CHEMBL460441 BXGC0040615 6,21-Nonacosanediol C29H60O2 CTMPSTSOUDNRQN-UHFFFAOYSA-N CCCCCCCCC(CCCCCCCCCCCCCCC(CCCCC)O)O InChI=1S/C29H60O2/c1-3-5-7-8-17-21-26-29(31)27-23-19-16-14-12-10-9-11-13-15-18-22-25-28(30)24-20-6-4-2/h28-31H,3-27H2,1-2H3 nonacosane-6,21-diol 440.46 5320189 BXGC0040616 n.a C42H58O3 VQRDXSHBTRAWGW-KIJFLBQZSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C InChI=1S/C42H58O3/c1-30(17-13-19-32(3)21-23-37-26-39-41(8,9)28-36(44)29-42(39,10)45-37)15-11-12-16-31(2)18-14-20-33(4)22-24-38-34(5)25-35(43)27-40(38,6)7/h11-24,26,35-37,43-44H,25,27-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33- 610.44 BXGC0040617 acrasin C10H12N5O6P IVOMOUWHDPKRLL-UHFFFAOYSA-N OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) 6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 329.05 274 CHEMBL9871 BXGC0040618 n.a C63H104O33 GEWUPLAVRRONRN-HYNIVQFXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@ InChI=1S/C63H104O33/c1-22(20-84-55-46(77)43(74)38(69)31(16-64)88-55)8-13-63(83)23(2)36-30(96-63)15-29-27-7-6-25-14-26(9-11-61(25,4)28(27)10-12-62(29,36)5)87-60-54(95-57-48(79)42(73)37(68)24(3)86-57)50(81)52(34(19-67)91-60)93-59-51(82)53(41(72)33(18-66)90- 1388.65 BXGC0040619 obtusifolin C16H12O5 NYRXUBDGDSRBGB-UHFFFAOYSA-N COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)ccc1 InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3 2,8-dihydroxy-1-methoxy-3-methylanthracene-9,10-dione 284.07 3083575 CHEMBL448400 BXGC0040620 (2S,3R)-cis-epsilon-viniferin C28H22O6 FQWLMRXWKZGLFI-MCHLLNEWSA-N Oc1ccc(cc1)/C=C\c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28-/m1/s1 5-[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 454.14 72551486 BXGC0040621 n.a C27H42O8 HLXZWVNVYGBORY-VQLCXBDQSA-N C/C=C(/C(=O)O[C@H]1[C@H](C(C)C)[C@H](OC(=O)[C@@H]([C@@H](OC(=O)C)C)C)[C@H]2O[C@]2(C)CC/C=C(/[C@H]1O)\C)\C InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-20(14(2)3)23(34-26(31)17(6)18(7)32-19(8)28)24-27(9,35-24)13-11-12-16(5)21(22)29/h10,12,14,17-18,20-24,29H,11,13H2,1-9H3/b15-10+,16-12+/t17-,18+,20+,21-,22+,23+,24-,27-/m1/s1 494.29 BXGC0040622 Nudifloside C C26H38O12 AJSGWOXJRVVHLI-KUNQWTTOSA-N C/C=C\1/[C@@H](OC=C2[C@H]1CC(=O)OC[C@@H]1[C@@H](C)C[C@@H]([C@H]1[C@H](COC2=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H38O12/c1-4-13-14-6-19(29)34-9-15-11(2)5-17(28)20(15)12(3)8-35-24(33)16(14)10-36-25(13)38-26-23(32)22(31)21(30)18(7-27)37-26/h4,10-12,14-15,17-18,20-23,25-28,30-32H,5-9H2,1-3H3/b13-4+/t11-,12-,14-,15+,17-,18+,20-,21+,22-,23+,25-,26-/m0/s1 542.24 10674051 BXGC0040623 Indioside K C48H78O18 CUCZREQAASDFOM-YZQURHEVSA-N CCCO[C@@H]1O[C@@H](C[C@H]1C)[C@@]1(O)O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C InChI=1S/C48H78O18/c1-8-15-58-42-20(2)16-31(63-42)48(57)21(3)32-29(66-48)18-28-26-10-9-24-17-25(11-13-46(24,6)27(26)12-14-47(28,32)7)61-45-41(65-44-38(55)36(53)34(51)23(5)60-44)39(56)40(30(19-49)62-45)64-43-37(54)35(52)33(50)22(4)59-43/h9,20-23,25-45,49-5 942.52 57409122 CHEMBL2036078 BXGC0040624 Fdm E C31H23NO10 CBYHZVAGTILQJR-GSIWLMKGSA-N C/C=C/C=C/c1nc(O)c2c(c1)cc1c(c2O)[C@@]2(CC1)C(=O)C(=O)c1c(C2=O)c(O)c2c(c1O)c(O)cc(c2O)OC InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)/b4-3+,6-5+/t31-/m1/s1 (8R)-5',8',9,9',10'-pentahydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,3'-anthracene]-1,1',2',4'-tetrone 569.13 44448279 CHEMBL255899 BXGC0040625 n.a C42H38O23 LAKLWWBFTBDNNM-OLTBECRTSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C42H38O23/c1-11-27(49)33(55)35(57)41(59-11)64-39-31(53)25-17(43)7-15(9-23(25)62-37(39)13-3-19(45)29(51)20(46)4-13)61-16-8-18(44)26-24(10-16)63-38(14-5-21(47)30(52)22(48)6-14)40(32(26)54)65-42-36(58)34(56)28(50)12(2)60-42/h3-12,27-28,33-36,41-52,5 910.18 BXGC0040626 n.a C27H44O4 FWCXELAAYFYCSR-CVUXYRGXSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20-,21-,22-,23+,24+,25+,26+,27-/m1/s1 432.32 BXGC0040627 5,7-dimethoxy-9-methylfuro[2,3-b]quinolin-4(9H)-one C14H13NO4 CERGIBRKVLXZNW-UHFFFAOYSA-N COc1cc(OC)cc2c1c(=O)c1c(n2C)occ1 InChI=1S/C14H13NO4/c1-15-10-6-8(17-2)7-11(18-3)12(10)13(16)9-4-5-19-14(9)15/h4-7H,1-3H3 5,7-dimethoxy-9-methylfuro[2,3-b]quinolin-4-one 259.08 21763832 BXGC0040628 1-Phenyl-5-heptene-1,3-diyne C13H10 OQOPFMDMSRLRRH-NSCUHMNNSA-N C/C=C/C#CC#Cc1ccccc1 InChI=1S/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3/b3-2+ [(E)-hept-5-en-1,3-diynyl]benzene 166.08 5281154 BXGC0040629 n.a C16H12O5 QNKHYQKZKWIQCT-UHFFFAOYSA-N OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1)C InChI=1S/C16H12O5/c1-7-2-3-8-9(4-7)14(19)10-5-12(18)11(6-17)16(21)13(10)15(8)20/h2-5,17-18,21H,6H2,1H3 284.07 BXGC0040630 Carycaroside IV C65H104O34 OHYJCDUNVDQFLP-KMCQGGJGSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2[C@@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@ InChI=1S/C65H104O34/c1-60(2)12-14-65(59(87)99-55-40(79)37(76)34(73)27(18-66)89-55)15-13-63(6)23(24(65)16-60)8-9-32-62(5)17-25(70)51(61(3,4)31(62)10-11-64(32,63)7)98-58-45(84)49(42(81)50(97-58)52(85)86)96-54-41(80)38(77)46(30(21-69)92-54)93-56-44(83)48(36( (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R, 1428.64 11700993 CHEMBL500252 BXGC0040631 n.a C3H2Br2Cl2 YSDOFDQKYXYIPZ-UHFFFAOYSA-N ClC(C=C(Br)Br)Cl InChI=1S/C3H2Br2Cl2/c4-2(5)1-3(6)7/h1,3H 1,1-dibromo-3,3-dichloroprop-1-ene 265.79 13538081 BXGC0040632 Chlorogenate C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-M O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)[O-] InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate 353.09 1794426 BXGC0040633 Crithmumdiol C17H26O2 LCHMNLCUPRABCV-JPLKHFHWSA-N CCCCCCC/C=C\C(C#C/C=C/C(C=C)O)O InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10-11,13-14,16-19H,2-3,5-9H2,1H3/b13-11+,14-10- (4E,9Z)-heptadeca-1,4,9-trien-6-yne-3,8-diol 262.19 101005738 BXGC0040634 n.a C27H39NO2 MALFODICFSIXPO-RYQHZCRFSA-N C[C@H]1CN[C@@H]([C@H](C1)O)[C@@H](c1ccc2c(c1C)C[C@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19+,22-,24+,25+,26-,27+/m1/s1 409.3 BXGC0040635 6-Ketololiolide C11H14O3 DJSMGUVSIWKZJW-LLVKDONJSA-N O=C1C=C2[C@@](O1)(C)CC(=O)CC2(C)C InChI=1S/C11H14O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4H,5-6H2,1-3H3/t11-/m1/s1 (7aR)-4,4,7a-trimethyl-5,7-dihydro-1-benzofuran-2,6-dione 194.09 14158699 BXGC0040636 Nephelioside VI C47H78O16 DCXLHBGAGGUFMT-IVMZQGOASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H78O16/c1-42(2)15-16-44(5)23(17-42)22-9-10-28-45(6)13-12-30(43(3,4)27(45)11-14-46(28,7)47(22,8)18-29(44)51)61-41-38(63-40-36(57)34(55)32(53)25(19-48)59-40)37(33(54)26(20-49)60-41)62-39-35(56)31(52)24(50)21-58-39/h9,23-41,48-57H,10-21H2,1-8H3/t (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan 898.53 21575020 CHEMBL475194 BXGC0040637 capillartemisin A C19H24O4 HEFPIIHDRLNTDN-JBFPSKHUSA-N OC/C(=C/Cc1cc(/C=C/C(=O)O)cc(c1O)CC=C(C)C)/C InChI=1S/C19H24O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-6,9-11,20,23H,7-8,12H2,1-3H3,(H,21,22)/b9-6+,14-5+ (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid 316.17 6439717 BXGC0040638 n.a C32H46O10 VGJHVHJVPWZOAH-LCYOFCTASA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)/C=C(\O2)/[C@](CC3(C)C)(C)O)[C@H](O)C)C InChI=1S/C32H46O10/c1-18(11-12-23(38-7)21-9-8-10-22(34)13-21)29-19(2)25-16-32(42-29)30(4,5)17-31(6,37)26(41-32)15-28(36)39-24(20(3)33)14-27(35)40-25/h8-10,13,15,18-20,23-25,29,33-34,37H,11-12,14,16-17H2,1-7H3/b26-15-/t18-,19-,20+,23-,24+,25-,29+,31+,32+/m 590.31 21587630 BXGC0040639 Chinenoside VI C44H70O19 IYLGRZBRMFMEOH-YZPQTCFZSA-N OC[C@H]1O[C@@H](OC2CC3(OCC2C)OC2C(C3C)C3(C(C2)C2CC(=O)[C@@H]4C(C2CC3)(C)CCC(C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H 902.45 24893126 BXGC0040640 Convallatoxin C29H42O11 MFIXZHBJWSBQJA-MIBBATSYSA-N O=CC12CC[C@@H](CC2(O)CCC2C1CC(O)C1(C2(O)CCC1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16-,17?,18?,19?,20?,22-,23+,24+,25-,26?,27?,28?,29?/ (3S)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 566.27 16219181 BXGC0040641 Betagarin C18H16O6 IHPVFYLOGNNZLA-ZDUSSCGKSA-N COc1ccccc1[C@@H]1CC(=O)c2c(O1)cc1c(c2OC)OCO1 InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1 (6S)-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-[1,3]dioxolo[4,5-g]chromen-8-one 328.09 442261 BXGC0040642 n.a C10H18O WEEGYLXZBRQIMU-WAAGHKOSSA-N C[C@]12CC[C@H](CC1)C(O2)(C)C InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+ 154.14 CNL CHEMBL1231862 BXGC0040643 n.a C57H90O28 UMVWSBWUXRNDSW-QHJKIDDOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC(=O)[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O) InChI=1S/C57H90O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-6 1222.56 BXGC0040644 n.a C12H15NO4 BJGONNCLQGPBIC-RWYTXXIDSA-N C[C@H]1[C@H](O)c2ccc(n2CC(=O)O[C@@H]1C)C=O InChI=1S/C12H15NO4/c1-7-8(2)17-11(15)5-13-9(6-14)3-4-10(13)12(7)16/h3-4,6-8,12,16H,5H2,1-2H3/t7-,8-,12+/m1/s1 237.1 BXGC0040645 Ceramicine F C26H32O5 FMPMGORTBBATND-RTBHCFDSSA-N O=C[C@]1(C)C=CC(=O)[C@]2([C@H]1[C@@H](O)[C@@H](O)[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@H]2c1ccoc1)C)C)C InChI=1S/C26H32O5/c1-23(14-27)10-8-19(28)26(4)18-7-11-24(2)16(15-9-12-31-13-15)5-6-17(24)25(18,3)22(30)20(29)21(23)26/h6,8-10,12-14,16,18,20-22,29-30H,5,7,11H2,1-4H3/t16-,18-,20+,21-,22+,23-,24-,25-,26-/m0/s1 (4R,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carbaldehyde 424.22 51041020 CHEMBL2335024 BXGC0040646 Benzyl2-hydroxy-6-(beta-glucosyloxy)benzoate C20H22O9 GTFARABJCNHOHO-UVNCQSPWSA-N OC[C@H]1O[C@@H](Oc2cccc(c2C(=O)OCc2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-13-8-4-7-12(22)15(13)19(26)27-10-11-5-2-1-3-6-11/h1-8,14,16-18,20-25H,9-10H2/t14-,16-,17+,18-,20-/m1/s1 benzyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 406.13 636610 CHEMBL3092661 BXGC0040647 acutumine C19H24ClNO6 FSXRARBVZZKCGJ-ONBYKIOGSA-N COC1=CC(=O)[C@]2([C@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CCN1C)CC(=O)C(=C3OC)OC InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15-,17+,18+,19-/m0/s1 397.13 101106309 BXGC0040648 Saikosaponin f C48H80O17 SXILFEBNQCRWAL-VERCZQKXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@@H]([C@@]3([C@H]4CC(C)(C)CC3)CO)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H80O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9,22,24-42,49-59H,10-21H (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydr 928.54 21598300 BXGC0040649 n.a C20H29ClO7 XMNJPMKZYYHSAJ-UATQIPCHSA-N CC[C@H](C(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)(Cl)[C@@](C[C@@H]3O2)(C)O)C InChI=1S/C20H29ClO7/c1-6-9(2)15(22)26-11-7-18(5,25)20-12(28-20)8-17(4,24)19(20,21)14-13(11)10(3)16(23)27-14/h9-14,24-25H,6-8H2,1-5H3/t9-,10+,11+,12+,13-,14+,17+,18-,19-,20-/m1/s1 416.16 BXGC0040650 18-Norabieta-8,11,13-trien-4-ol C19H28O SOJWLJKPIIODOH-IPMKNSEASA-N CC(c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)O)C InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18+,19+/m0/s1 (1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol 272.21 40522879 BXGC0040651 Kudinoside E C54H88O20 AGOJRWYSOBLXNH-AGQAMVDASA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C=CC3=C4C(CC[C@@]23C)[C@H](C)[C@@H]([C@H]([C@@]4(C)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C54H88O20/c1-22-23(2)26-13-17-52(8)27(34(26)54(10,66)24(22)3)11-12-32-51(7)16-15-33(50(5,6)31(51)14-18-53(32,52)9)71-48-45(74-46-41(64)38(61)35(58)25(4)68-46)43(28(57)21-67-48)72-49-44(40(63)37(60)30(20-56)70-49)73-47-42(65)39(62)36(59)29(19-55)6 (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5R)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12-hydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,14a-dodecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-t 1056.59 11968678 BXGC0040652 (4R)-23-Hydroxy-3beta-[[2-O-(alpha-L-rhamnopyranosyl)-alpha-L-arabinopyranosyl]oxy]olean-12-en-28-oic acid beta-D-glucopyranosyl ester C47H76O17 NXJMINIPVKJRHD-CXGIBTINSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-22-30(51)33(54)35(56)38(60-22)63-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,17-15-45(23,46)6)41(58)64-39-36(57)34(55)32(53)26(19-48)61-39/h8,22,24-40,48-57H,9-21H2,1- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3, 912.51 101529182 BXGC0040653 Cyclo(Lphe-L-Val) C14H18N2O2 OQQPOHUVAQPSHJ-RYUDHWBXSA-N CC([C@@H]1N=C(O)[C@@H](N=C1O)Cc1ccccc1)C InChI=1S/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17)/t11-,12-/m0/s1 (3S,6S)-3-benzyl-6-propan-2-ylpiperazine-2,5-dione 246.14 13783105 CHEMBL503815 BXGC0040654 Gypenoside XXXVIII C42H72O13 SYDBXHGIDCZLLA-FEBSBVFDSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(CCC=C(C)C)(O)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-22(2)9-8-15-41(7,51)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-37-35(33(49)31(47)26(20-44)53-37)55-36-34(50)32(48)30(46)25(19-43)52-36/h9,23-37,43-51H,8,10-21H2,1-7H3/t23?,24?,25-,26-,27?,28?,29?, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[10-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxym 784.5 5317946 BXGC0040655 navenone B C16H16O ZEWIVXFRPUFJSZ-TZMGHXHMSA-N CC(=O)/C=C/C=C/C=C/C=C/c1ccccc1 InChI=1S/C16H16O/c1-15(17)11-7-4-2-3-5-8-12-16-13-9-6-10-14-16/h2-14H,1H3/b4-2+,5-3+,11-7+,12-8+ (3E,5E,7E,9E)-10-phenyldeca-3,5,7,9-tetraen-2-one 224.12 11042375 BXGC0040656 n.a C27H48O9S DHQHGLYIFNPUOG-CRKBTTAASA-M OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)OS(=O)(=O)[O-])C)C InChI=1S/C27H48O9S/c1-15(14-28)6-5-7-16(2)21-23(31)24(36-37(33,34)35)22-18-12-20(30)27(32)13-17(29)8-11-26(27,4)19(18)9-10-25(21,22)3/h15-24,28-32H,5-14H2,1-4H3,(H,33,34,35)/p-1/t15-,16+,17-,18+,19-,20+,21-,22+,23+,24+,25+,26+,27-/m0/s1 547.29 BXGC0040657 n.a C28H40O OIMXTYUHMBQQJM-BMUCXTGBSA-N CC([C@H](C=C[C@@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C)C InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/t19-,20-,24+,26-,27-,28+/m0/s1 392.31 BXGC0040658 n.a C20H26O4 KZEKXJLGTKNXIP-SVEKWQSASA-N CC1=C2[C@@H](OC1=O)C[C@@H]1[C@]3([C@@H]2O3)CC[C@H]2[C@@]1(C)CCC(=O)C2(C)C InChI=1S/C20H26O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h11-13,16H,5-9H2,1-4H3/t11-,12+,13-,16+,19+,20-/m0/s1 330.18 BXGC0040659 cynarine C25H24O12 YDDUMTOHNYZQPO-GCBRTHAASA-N O=C(O[C@@H]1C[C@](OC(=O)C=Cc2ccc(c(c2)O)O)(C[C@H]([C@@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/t19-,20-,23+,25-/m1/s1 (1R,3R,4S,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid 516.13 122685 CHEMBL2356300 BXGC0040660 Hernandolinol C20H27NO5 LZOBTQFAAZQLPU-UHFFFAOYSA-N COC1=C(OC)C23C(CC1O)(CCN3C)c1c(CC2)ccc(c1O)OC InChI=1S/C20H27NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,13,22-23H,7-11H2,1-4H3 361.19 5318028 BXGC0040661 RAUNESCINE C31H36N2O8 UGMYHMZSPHJQHL-UTYXIPFNSA-N COC(=O)[C@@H]1[C@@H](O)[C@@H](C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1 methyl (1R,15S,17R,18R,19S,20S)-18-hydroxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 564.25 251566 BXGC0040662 n.a C57H96O31 VFLKUWLTRMPGOB-VJXPOZQASA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@H](O)C[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H InChI=1S/C57H96O31/c1-19(18-78-50-43(73)39(69)35(65)29(13-58)80-50)5-8-57(77)20(2)34-28(88-57)10-23-21-9-25(63)24-11-27(26(64)12-56(24,4)22(21)6-7-55(23,34)3)79-51-46(76)42(72)47(33(17-62)84-51)85-54-49(87-53-45(75)41(71)37(67)31(15-60)82-53)48(38(68)32(1 1276.59 59052452 BXGC0040663 n.a C20H34O2 NALGVVPRJHXHNM-HSSOGYSNSA-N C[C@@H](CC(=O)O)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H34O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h14,16-17H,2,6-13H2,1,3-5H3,(H,21,22)/t14-,16+,17+,20-/m1/s1 306.26 BXGC0040664 elemol acetate C17H28O2 WIOCBQJVVCZHFB-HLLBOEOZSA-N C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(OC(=O)C)(C)C InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-15(17)12(2)3)16(5,6)19-13(4)18/h8,14-15H,1-2,9-11H2,3-7H3/t14-,15+,17-/m1/s1 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yl acetate 264.21 12978153 BXGC0040665 n.a C32H44O16 IJQSXJLUIWMCGH-AWKVURLCSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)OC)O)O InChI=1S/C32H44O16/c1-43-20-6-13(3-4-18(20)36)24-16-8-19(37)21(44-2)7-14(16)5-15(9-33)17(24)12-45-32-30(28(41)26(39)23(11-35)47-32)48-31-29(42)27(40)25(38)22(10-34)46-31/h3-4,6-8,15,17,22-42H,5,9-12H2,1-2H3/t15-,17-,22+,23+,24-,25+,26+,27-,28-,29+,30+,31- 684.26 BXGC0040666 n.a C51H80O25 DKJOJGOBSAXYAP-YBXYBYAOSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4C(=CC(=O)[C@]5([C@H]4C[C@H]4[C@@H]5[C@@H]([C@]5(O4)CC[C@H](CO5)C)C)C)[C@]3(C[C@H]2O)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C51H80O25/c1-18-7-8-51(67-17-18)19(2)32-26(76-51)10-23-21-6-5-20-9-25(24(56)12-49(20,3)22(21)11-31(57)50(23,32)4)68-45-41(66)38(63)42(30(16-55)72-45)73-48-44(75-47-40(65)37(62)34(59)28(14-53)70-47)43(35(60)29(15-54)71-48)74-46-39(64)36(61)33(58)2 1092.5 10011422 BXGC0040667 Drupanin C14H16O3 HZKNHDLUFBYIQN-VMPITWQZSA-N CC(=CCc1cc(/C=C/C(=O)O)ccc1O)C InChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)/b8-5+ (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid 232.11 6440361 50362837 CHEMBL464997 BXGC0040668 6-O-p-Hydroxybenzoyl ajugol C22H28O11 MYLAQALEHHPXFU-LEQPGOCWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)CC3OC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O11/c1-22(29)8-13(31-19(28)10-2-4-11(24)5-3-10)12-6-7-30-20(15(12)22)33-21-18(27)17(26)16(25)14(9-23)32-21/h2-7,12-18,20-21,23-27,29H,8-9H2,1H3/t12-,13?,14+,15+,16+,17-,18+,20-,21-,22-/m0/s1 [(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate 468.16 6325359 BXGC0040669 Isofernene C30H50 FQCKEVJQPWDRQG-PCOLYFNBSA-N CC(C1CC[C@@H]2C1(C)CC[C@]1(C2(C)CCC2=C1CCC1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h20-21,24-25H,9-19H2,1-8H3/t21?,24?,25-,27-,28?,29-,30?/m1/s1 (5aS,11aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysene 410.39 5318564 BXGC0040670 n.a C20H30O3 WCGWZJOGQROUFC-SGFSRKTBSA-N OCC1(CO)C(=O)CC[C@]2([C@H]1CC[C@]13[C@@H]2CC[C@@H](C3)C(=C)C1)C InChI=1S/C20H30O3/c1-13-9-19-8-5-16-18(2,15(19)4-3-14(13)10-19)7-6-17(23)20(16,11-21)12-22/h14-16,21-22H,1,3-12H2,2H3/t14-,15+,16+,18+,19-/m0/s1 318.22 72204298 BXGC0040671 Yadanzioside G C36H48O18 YNYBTCKMNHXXGZ-VDLWFBEPSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h8,10,14,16,18-19,22-29,31,37,41-45H,9,11-12H2,1-7H3/b13-8+/t14- 768.28 10417716 BXGC0040672 3-[2,2-Dimethyl-7-(3-methyl-2-butenyl)-8-hydroxy-2H-1-benzopyran-6-yl]-5,7-dihydroxychromone C25H24O6 MXRSYAGBZPTIHM-UHFFFAOYSA-N CC(=CCc1c(O)c2OC(C)(C)C=Cc2cc1c1coc2c(c1=O)c(O)cc(c2)O)C InChI=1S/C25H24O6/c1-13(2)5-6-16-17(9-14-7-8-25(3,4)31-24(14)23(16)29)18-12-30-20-11-15(26)10-19(27)21(20)22(18)28/h5,7-12,26-27,29H,6H2,1-4H3 5,7-dihydroxy-3-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]chromen-4-one 420.16 12096317 50442395 CHEMBL2442951 BXGC0040673 Sesamolinol C20H20O7 OJVGWDJIYBTWDS-AFHBHXEDSA-N COc1cc(ccc1O)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1 4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol 372.12 443019 BXGC0040674 cis-4-Hydroxymellein C10H10O4 STSOHAOGZMLWFR-ANLVUFKYSA-N C[C@H]1OC(=O)c2c([C@H]1O)cccc2O InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9+/m1/s1 (3R,4R)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one 194.06 10420140 CHEMBL444818 BXGC0040675 n.a C21H36O3 SIICCOSLUNHIQW-JDNANXKCSA-N COC(=O)C[C@@H](CC[C@H]1C(=C)[C@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C21H36O3/c1-14(12-19(23)24-6)8-9-16-15(2)17(22)13-18-20(3,4)10-7-11-21(16,18)5/h14,16-18,22H,2,7-13H2,1,3-6H3/t14-,16+,17-,18+,21-/m1/s1 336.27 BXGC0040676 sericoside C36H58O11 CMZFNIMQBCBHEX-JRIAKSEUSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)CO)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,32+,33-,34- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 76972524 BXGC0040677 sophoraisoflavone A C20H16O6 RIDRQWKYWXHAOD-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C20H16O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-9,21-23H,1-2H3 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)chromen-4-one 352.09 10383349 CHEMBL4069449 BXGC0040678 (1S,4aalpha,6aalpha,10balpha)-1beta-Formyl-2alpha-acetyl-7beta-ethyl-4bbeta,7,10abeta,12abeta-tetramethyloctadecahydrochrysene-3beta,12alpha-diol 12-acetate C29H46O5 WVRSKIZLQKFGLC-WJGOXMNSSA-N O=C[C@H]1[C@H](C(=O)C)[C@@H](O)C[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC InChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)21(26)10-13-28(6)22(27)15-24(34-18(3)32)29(7)19(16-30)25(17(2)31)20(33)14-23(28)29/h16,19-25,33H,8-15H2,1-7H3/t19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+/m0/s1 [(1S,4aS,4bR,6S,6aS,7S,8S,9S,10aS,10bR,12aS)-8-acetyl-1-ethyl-7-formyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,12,12a-tetradecahydrochrysen-6-yl] acetate 474.33 11102826 CHEMBL465656 BXGC0040679 n.a C20H26O4 OUFALIMUAGMGPU-YUNKPMOVSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C InChI=1S/C20H26O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,23H,6-9H2,1-5H3/t12-,20-/m0/s1 330.18 CHEMBL1813342 BXGC0040680 (R)-(+)-Oxypeucedanin Hydrate C16H16O6.H2O ZHHBWHODQHTHPS-BTQNPOSSSA-N O=c1ccc2c(o1)cc1c(c2OC[C@H](C(O)(C)C)O)cco1.O InChI=1S/C16H16O6.H2O/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11;/h3-7,13,17,19H,8H2,1-2H3;1H2/t13-;/m1./s1 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one;hydrate 304.09 53319618 CHEMBL1651088 BXGC0040681 Ixerisoside C21H28O8 NFPFDUCKBQMYPB-YSIYOWEOSA-N OC[C@H]1O[C@@H](OC2C[C@H]3C(=C)C(=O)OC3C3C(C2=C)CCC3=C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O8/c1-8-4-5-11-9(2)13(6-12-10(3)20(26)29-19(12)15(8)11)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11?,12-,13?,14+,15?,16+,17-,18+,19?,21+/m0/s1 (3aS)-3,6,9-trimethylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 408.18 5318690 BXGC0040682 2-Hydroxyquinoline-4-carboxylic acid C10H7NO3 MFSHNFBQNVGXJX-UHFFFAOYSA-N Oc1nc2ccccc2c(c1)C(=O)O InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14) 2-oxo-1H-quinoline-4-carboxylic acid 189.04 85076 CHEMBL2048387 BXGC0040683 senkyunolide I C12H16O4 DQNGMIQSXNGHOA-BVVGKJRVSA-N CCC/C=C/1\OC(=O)C2=C1CC[C@H]([C@@H]2O)O InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m1/s1 (3Z,6R,7R)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one 224.1 13965087 CHEMBL499542 BXGC0040684 n.a C15H22O4 UUZWMJQAEYBHAO-JDTTZNEISA-N O[C@H]1C2=C(C[C@@]([C@@H]3[C@H]1CC(C3)(C)C)(C)O)C(=O)OC2 InChI=1S/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3/t9-,11+,12-,15-/m1/s1 266.15 BXGC0040685 L-m-Tyrosine C9H11NO3 JZKXXXDKRQWDET-QMMMGPOBSA-N OC(=O)[C@H](Cc1cccc(c1)O)N InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 (2S)-2-amino-3-(3-hydroxyphenyl)propanoic acid 181.07 6950577 DB03552 MTY CHEMBL1232501 BXGC0040686 Isobutyl cinnamate C13H16O2 IQZUZPKOFSOVET-CMDGGOBGSA-N CC(COC(=O)/C=C/c1ccccc1)C InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+ 2-methylpropyl (E)-3-phenylprop-2-enoate 204.12 778574 CHEMBL2286136 BXGC0040687 Aicar C9H15N4O8P NOTGFIUVDGNKRI-UUOKFMHZSA-N O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=N)O)COP(=O)(O)O InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 [(2R,3S,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate 338.06 65110 DB01700 AMZ 22579 CHEMBL483849 BXGC0040688 Sophoracoumestan A C20H14O5 JOMJKDWBAPDZIF-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC(C=C1)(C)C InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)23-18-12-4-3-11(21)8-15(12)24-19(22)17(13)18/h3-9,21H,1-2H3 334.08 14630492 BXGC0040689 Pisiferanol C20H30O2 UZNOTFOFROXACM-IJHRGXPZSA-N CC(c1cc2CCC3[C@](Cc2cc1O)(O)CCCC3(C)C)C InChI=1S/C20H30O2/c1-13(2)16-10-14-6-7-18-19(3,4)8-5-9-20(18,22)12-15(14)11-17(16)21/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18?,20-/m0/s1 (10aS)-7,7-dimethyl-3-propan-2-yl-6,6a,8,9,10,11-hexahydro-5H-dibenzo[3,1-d:3',4'-e][7]annulene-2,10a-diol 302.22 355228 BXGC0040690 n.a C24H26O12 ZXCBCVFBYYTMQQ-SHYHHOGCSA-N COc1cc(O)c2c(c1)oc(cc2=O)[C@]1(O)C=C[C@@H](C=C1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H26O12/c1-11(25)33-10-17-20(28)21(29)22(30)23(36-17)34-12-3-5-24(31,6-4-12)18-9-15(27)19-14(26)7-13(32-2)8-16(19)35-18/h3-9,12,17,20-23,26,28-31H,10H2,1-2H3/t12-,17-,20-,21+,22-,23-,24-/m1/s1 506.14 BXGC0040691 Dihydrogadesine C23H37NO6 RPONYIBDQZCORY-WBBRWVNZSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C23H37NO6/c1-5-24-10-20(2)7-6-14(25)22-12-8-11-13(29-3)9-21(27,15(12)16(11)26)23(28,19(22)24)18(30-4)17(20)22/h11-19,25-28H,5-10H2,1-4H3/t11-,12-,13+,14+,15-,16+,17-,18+,19+,20+,21-,22+,23-/m1/s1 423.26 101457307 BXGC0040692 4-Deacetylbaccatin IV C30H42O13 LQDFENRLHNZSAL-NSEBNDHLSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@]4(O)CO[C@@H]4C[C@@H]([C@]3([C@@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,20(40-15(3)32)10-21-29(24,36)12-38-21)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21+,23+,24-,25+,26-,28+,29-,30+/m0/s1 610.26 5316345 BXGC0040693 n.a C31H32N4O2 SHKMVIVFLHPOSB-FWWNNSIMSA-N COC(=O)C1=CN2CCc3c([C@]2([C@@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1 InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24+,27-,31-/m1/s1 492.25 21598340 BXGC0040694 (4S,5R,6E)-5-methoxy-4,13-dimethyl-8-methylidene-11-oxabicyclo[8.3.0]trideca-6,12,14-trien-2-one C16H20O3 KYVMPRMAGALGDM-CCJKYYKNSA-N CO[C@H]1/C=C/C(=C)Cc2c(C(=O)C[C@@H]1C)c(C)co2 InChI=1S/C16H20O3/c1-10-5-6-14(18-4)11(2)8-13(17)16-12(3)9-19-15(16)7-10/h5-6,9,11,14H,1,7-8H2,2-4H3/b6-5+/t11-,14-/m0/s1 (6S,7R,8E)-7-methoxy-3,6-dimethyl-10-methylidene-5,6,7,11-tetrahydrocyclodeca[b]furan-4-one 260.14 10923274 CHEMBL448134 BXGC0040695 Methoxycamptothecin C21H18N2O5 KLFJSYOEEYWQMR-UHFFFAOYSA-N CCC1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)OC InChI=1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3 378.12 494089 BXGC0040696 n.a C42H52N2O14 NBXUIJDEFVWGPX-CDYCQPQISA-N OC/C=C(/C(=NCCCCN=C([C@@H]1[C@@H](c2ccccc2)[C@@]2([C@H]([C@]1(Oc1c2c(OC)cc(c1)OC)c1ccc(cc1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)\C InChI=1S/C42H52N2O14/c1-23(16-19-45)37(50)43-17-8-9-18-44-38(51)33-31(24-10-6-5-7-11-24)41(52)32-28(55-4)20-27(54-3)21-29(32)58-42(33,25-12-14-26(53-2)15-13-25)40(41)57-39-36(49)35(48)34(47)30(22-46)56-39/h5-7,10-16,20-21,30-31,33-36,39-40,45-49,52H,8-9,1 808.34 BXGC0040697 Dracunculifoside E C18H24O10 IUDWMFXCZSLQKY-ZGZUGCEVSA-N OCC(O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C18H24O10/c1-9(7-19)27-18-17(25)16(24)15(23)13(28-18)8-26-14(22)5-3-10-2-4-11(20)12(21)6-10/h2-6,9,13,15-21,23-25H,7-8H2,1H3/b5-3+/t9?,13-,15-,16+,17-,18-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxypropan-2-yloxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 400.14 11058454 BXGC0040698 Anhydroaegeline C18H17NO2 ZNOWFEIVNQBQRT-KAQIVPQOSA-N COc1ccc(cc1)/C=C/N=C(/C=C/c1ccccc1)O InChI=1S/C18H17NO2/c1-21-17-10-7-16(8-11-17)13-14-19-18(20)12-9-15-5-3-2-4-6-15/h2-14H,1H3,(H,19,20)/b12-9+,14-13+ (E)-N-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylprop-2-enamide 279.13 13821181 CHEMBL510582 BXGC0040699 Orisuaveoline B C20H15N3O4 XQLMMQLYXOMQKO-UHFFFAOYSA-N COc1ccc2c(c1)nc1n(c2=O)CCc2c1[nH]c1c2cc2c(c1)OCO2 InChI=1S/C20H15N3O4/c1-25-10-2-3-12-14(6-10)22-19-18-11(4-5-23(19)20(12)24)13-7-16-17(27-9-26-16)8-15(13)21-18/h2-3,6-8,21H,4-5,9H2,1H3 361.11 25157868 CHEMBL574332 BXGC0040700 n.a C17H24O4 YCUSOVRDYULQDW-BTHHJVSLSA-N CC(=O)OC/C(=C\1/C[C@@H]2O[C@@]2(C)CC/C=C(/CC1=O)\C)/C InChI=1S/C17H24O4/c1-11-6-5-7-17(4)16(21-17)9-14(15(19)8-11)12(2)10-20-13(3)18/h6,16H,5,7-10H2,1-4H3/b11-6+,14-12-/t16-,17-/m0/s1 292.17 BXGC0040701 n.a C37H74O5 ISFUNFFDURKFKN-MZQJUSTQSA-N C[C@H](CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O)C)O InChI=1S/C37H74O5/c1-32(38)29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(2)41-37-36(40)31-35(39)34(3)42-37/h32-40H,4-31H2,1-3H3/t32-,33+,34+,35-,36-,37-/m1/s1 598.55 BXGC0040702 3-[3-O-(4-Hydroxy-cis-cinnamoyl)-4-O-(4-hydroxy-trans-cinnamoyl)-alpha-L-rhamnopyranosyloxy]-5,7,4'-trihydroxyflavone C39H32O14 RMHWAEFAOBGGBH-HSCXPDPDSA-N Oc1ccc(cc1)/C=C\C(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@H](C)O[C@H]([C@@H]1O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)34(48)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6+,17-7-/t20-,34+,35-,38-,39-/m0/s1 [(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 724.18 45783016 BXGC0040703 alpha-mannobiose C12H22O11 GUBGYTABKSRVRQ-TYAPZPMWSA-N OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11+,12+/m1/s1 (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 5288769 BXGC0040704 Microtropin D C17H27NO10 OKHARYNDGAQLCW-NTBJTJHESA-N OC/C(=C/CO[C@@H]1O[C@H](COC(=O)[C@@]([C@H](O)C)(CC)O)[C@H]([C@@H]([C@H]1O)O)O)/C#N InChI=1S/C17H27NO10/c1-3-17(25,9(2)20)16(24)27-8-11-12(21)13(22)14(23)15(28-11)26-5-4-10(6-18)7-19/h4,9,11-15,19-23,25H,3,5,7-8H2,1-2H3/b10-4+/t9-,11-,12-,13+,14-,15-,17+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(E)-3-cyano-4-hydroxybut-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate 405.16 102448007 BXGC0040705 Paeoniflorin C23H28O11 YKRGDOXKVOZESV-QYDSDWLYSA-N OC[C@H]1O[C@@H](O[C@]23C[C@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1 480.16 46882877 50378693 CHEMBL1078549 BXGC0040706 oleoside dimethyl ester C18H26O11 KYVUMEGNMQDSHO-ISEXSMSQSA-N COC(=O)C[C@H]1/C(=C/C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3/b8-4-/t9-,11+,13+,14-,15+,17-,18-/m0/s1 methyl (4S,5Z,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 418.15 14038300 CHEMBL1087778 BXGC0040707 staminolactone A C38H42O12 RNTVZXREBCHYPP-UWPPZZLHSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2[C@]3(O[C@]1(C)C(=O)O3)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C38H42O12/c1-8-24-27(47-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(41)38(29)49-34(44)37(24,7)50-38)35(4,5)30(46-21(3)40)28(45-20(2)39)31(36)48-33(43)23-17-13-10-14-18-23/h8-18,24-31,41H,1,19H2,2-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37-,38+/m0 690.27 10770905 BXGC0040708 1,3,7-Trihydroxy-4-(1,1-Dimethyl-2-Propenyl)-5,6-(2,2-Dimethylchromeno) Xanthone C23H22O6 VDIZUJPZYMJMRS-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc1c3C=CC(Oc3c(cc1c2=O)O)(C)C)O)(C)C InChI=1S/C23H22O6/c1-6-22(2,3)17-14(25)10-13(24)16-18(27)12-9-15(26)20-11(19(12)28-21(16)17)7-8-23(4,5)29-20/h6-10,24-26H,1H2,2-5H3 5,8,10-trihydroxy-3,3-dimethyl-11-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one 394.14 44405880 50175015 CHEMBL440392 BXGC0040709 tanapsin C20H28O6 RDPOODRUMBKGIJ-PKVPYMSTSA-N C/C=C(\C(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H]1[C@@](C)(O)CC[C@H]2O)C)/C InChI=1S/C20H28O6/c1-6-10(2)17(22)26-15-14-11(3)18(23)25-12(14)9-19(4)13(21)7-8-20(5,24)16(15)19/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6-/t12-,13+,14+,15-,16+,19-,20-/m0/s1 [(3aR,4S,4aS,5S,8R,8aR,9aS)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 364.19 101967035 BXGC0040710 Podocarpusflavone A C31H20O10 RBTRUVNXLDXHBJ-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one 552.11 5320644 CHEMBL220745 BXGC0040711 n.a C62H100O32 DSGPEDWMSPTSDZ-ZQRAJLKXSA-N OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3CC[C@H]4[C@@H]([C@]3(CC2=O)C)CC[C@@]2([C@@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(OC)CCC(=C)CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O InChI=1S/C62H100O32/c1-22(19-82-54-46(77)44(75)41(72)34(16-63)87-54)9-12-62(81-6)23(2)37-33(94-62)14-28-26-8-7-25-13-32(29(66)15-61(25,5)27(26)10-11-60(28,37)4)86-56-48(79)45(76)50(36(18-65)89-56)90-57-49(80)51(42(73)35(17-64)88-57)91-58-53(40(71)31(68)20 1356.62 BXGC0040712 6-Methylenebicyclo[3.1.0]hexane C7H10 WOMHOBHWESQOKV-UHFFFAOYSA-N C=C1C2C1CCC2 InChI=1S/C7H10/c1-5-6-3-2-4-7(5)6/h6-7H,1-4H2 6-methylidenebicyclo[3.1.0]hexane 94.08 556304 BXGC0040713 danshenxinkun D C21H20O4 LOLTUKHHUOCHAV-UHFFFAOYSA-N OCC1(C)C(C)COC2=C1C(=O)c1c(C2=O)c2cccc(c2cc1)C InChI=1S/C21H20O4/c1-11-5-4-6-14-13(11)7-8-15-16(14)19(24)20-17(18(15)23)21(3,10-22)12(2)9-25-20/h4-8,12,22H,9-10H2,1-3H3 8-(hydroxymethyl)-4,8,9-trimethyl-9,10-dihydronaphtho[2,1-g]chromene-7,12-dione 336.14 127172 BXGC0040714 agnuside C22H26O11 GLACGTLACKLUJX-FRAFBTIOSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C[C@H]3[C@@H]2C(=C[C@@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15-,16+,17-,18+,19-,21-,22+/m1/s1 [(1R,4aS,5R,7aR)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate 466.15 51346123 BXGC0040715 3,5-Dimethoxybiphenyl C14H14O2 CQWCDYBZNSNECQ-UHFFFAOYSA-N COc1cc(OC)cc(c1)c1ccccc1 InChI=1S/C14H14O2/c1-15-13-8-12(9-14(10-13)16-2)11-6-4-3-5-7-11/h3-10H,1-2H3 1,3-dimethoxy-5-phenylbenzene 214.1 11469945 CHEMBL496247 BXGC0040716 Myrsinionoside A C19H34O7 KWYYUGZOATVEPK-UAXCAKATSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@H]2[C@H](C)CC(=O)CC2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h10-11,13-18,20,22-24H,5-9H2,1-4H3/t10-,11-,13+,14-,15-,16+,17-,18-/m1/s1 (4S,5R)-3,3,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohexan-1-one 374.23 10948765 CHEMBL3608837 BXGC0040717 Notoginsenoside Fe C47H80O17 MYBAONSAUGZRAX-UBQYYSLZSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-59-40-37(56)33(52)26(20-49)60-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)32(51)25(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7, 916.54 90657714 BXGC0040718 n.a C50H82O17 HUWGJMPWQLVCQI-FRELOJBJSA-N CCCCO[C@H]1O[C@@H](C[C@@]1(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C=O)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)C=C(C)C InChI=1S/C50H82O17/c1-9-10-19-60-45-50(59,21-27(64-45)20-25(2)3)29-13-16-47(7)28(29)11-12-33-48(47,8)17-14-32-46(5,6)34(15-18-49(32,33)24-51)65-44-41(67-43-39(58)37(56)35(54)26(4)63-43)40(31(53)23-62-44)66-42-38(57)36(55)30(52)22-61-42/h20,24,26-45,52-59H 954.56 BXGC0040719 n.a C15H24O3 NHHXJYJHKZKLBD-RVXSEFIVSA-N CC([C@@H]1C[C@@H](O)[C@@]2([C@@H]3[C@H]1C(=O)[C@@]2(C)[C@H](C3)O)C)C InChI=1S/C15H24O3/c1-7(2)8-5-10(16)14(3)9-6-11(17)15(14,4)13(18)12(8)9/h7-12,16-17H,5-6H2,1-4H3/t8-,9-,10+,11-,12-,14-,15+/m0/s1 252.17 BXGC0040720 n.a C29H36O11 ZFXZLDAKWUSRFA-OYMUWRRYSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)[C@@H]4[C@H](C[C@H]3C(O2)(C)C)O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]6[C@@](C5=O)(C)O)C InChI=1S/C29H36O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)35)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,39-18)40-27/h11-14,16-20,30,35H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,18+,19+,20-,25-,26+,27-,28+,29-/m0/s1 560.23 134842910 BXGC0040721 cryptopine C21H23NO5 XPOJSWHIKCNLEQ-UHFFFAOYSA-N COc1cc2C(=O)Cc3ccc4c(c3CN(CCc2cc1OC)C)OCO4 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3 369.16 72616 CHEMBL1339015 BXGC0040722 (3R)-3beta-(3,4-Dihydroxybenzyl)-5,7-dihydroxy-2,3-dihydrochromone C16H14O6 GVVKSKFIFOYDOK-SECBINFHSA-N Oc1cc(O)c2c(c1)OC[C@H](C2=O)Cc1ccc(c(c1)O)O InChI=1S/C16H14O6/c17-10-5-13(20)15-14(6-10)22-7-9(16(15)21)3-8-1-2-11(18)12(19)4-8/h1-2,4-6,9,17-20H,3,7H2/t9-/m1/s1 302.08 14159176 CHEMBL3594090 BXGC0040723 norpseudoephedrine C9H13NO DLNKOYKMWOXYQA-APPZFPTMSA-N O[C@H](c1ccccc1)[C@H](N)C InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1 (1R,2R)-2-amino-1-phenylpropan-1-ol 151.1 162265 NPU 50367603 CHEMBL1788114 BXGC0040724 n.a C18H20O5 PCUOEOPTDCUNQQ-PXAZEXFGSA-N COc1ccc(cc1)C(=O)O[C@H](c1ccc(cc1)OC)[C@H](O)C InChI=1S/C18H20O5/c1-12(19)17(13-4-8-15(21-2)9-5-13)23-18(20)14-6-10-16(22-3)11-7-14/h4-12,17,19H,1-3H3/t12-,17+/m1/s1 [(1R,2R)-2-hydroxy-1-(4-methoxyphenyl)propyl] 4-methoxybenzoate 316.13 26117978 BXGC0040725 n.a C15H20O7 BZQNNZLRPDYICZ-PASQLDBJSA-N COc1ccc(cc1)C(=O)CO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C15H20O7/c1-8-12(17)13(18)14(19)15(22-8)21-7-11(16)9-3-5-10(20-2)6-4-9/h3-6,8,12-15,17-19H,7H2,1-2H3/t8-,12-,13+,14+,15-/m0/s1 312.12 BXGC0040726 Cudraflavone C C25H26O6 MUUDYSFWQUSAOO-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)c1ccc(cc1O)O)C InChI=1S/C25H26O6/c1-13(2)5-8-16-20(28)12-21-22(23(16)29)24(30)18(9-6-14(3)4)25(31-21)17-10-7-15(26)11-19(17)27/h5-7,10-12,26-29H,8-9H2,1-4H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one 422.17 5319924 CHEMBL485777 BXGC0040727 n.a C34H26O22 TYNMNHMNJMTUEU-MRMVTXEMSA-N O[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)52-7-18-27(54-31(48)9-3-14(37)22(42)15(38)4-9)28-29(34(51)53-18)56-33(50)11-6-17(40)24(44)26(46)20(11)19-10(32(49)55-28)5-16(39)23(43)25(19)45/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34+/m1/s1 786.09 BXGC0040728 n.a C40H36O18 MEHKGXJZDJNJRC-PSRZXQIRSA-O OC[C@H]1O[C@@H](OC2=C(Oc3c4c2cc([o+]c4cc(c3)O)c2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H36O18/c1-52-27-6-15(7-28(53-2)32(27)48)37-39(58-40-35(51)34(50)33(49)29(13-41)56-40)18-11-26(54-24-8-16(42)9-25(55-37)30(18)24)31-22(46)12-20(44)17-10-23(47)36(57-38(17)31)14-3-4-19(43)21(45)5-14/h3-9,11-12,23,29,33-36,40-41,47,49-51H,10,13H2 806.21 BXGC0040729 budlein A C20H22O7 BMVJFNLJSZHNNS-ZXRHVTAXSA-N C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1 374.14 5281430 CHEMBL1173297 BXGC0040730 Avicularin C20H18O11 BDCDNTVZSILEOY-FWYGIPPASA-N OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m1/s1 3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 434.08 11968848 BXGC0040731 11-Methoxy-5,6-dihydroyangonin C16H18O5 FISBBPCLKKQWQA-GQCTYLIASA-N COC1=CC(=O)OC(C1)/C=C/c1ccc(c(c1)OC)OC InChI=1S/C16H18O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-8,10,12H,9H2,1-3H3/b6-4+ 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one 290.12 11572851 BXGC0040732 Tetradeca-2E,4E,8Z-Trienoic Acid Isobutylamide C18H31NO RVYUTDKHUFWTFC-RFYAXJIXSA-N CCCCC/C=C\CC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+ (2E,4E,8Z)-N-(2-methylpropyl)tetradeca-2,4,8-trienamide 277.24 73355665 CHEMBL2442641 BXGC0040733 Tetrahydrocurcumin C21H24O6 PNTMRHGYQCMNCZ-SSZFMOIBSA-N COc1cc(CC/C(=C/C(=O)CCc2ccc(c(c2)OC)O)/O)ccc1O InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-13,22,24-25H,3-4,7-8H2,1-2H3/b16-13- (Z)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one 372.16 11895692 CHEMBL2323724 BXGC0040734 Neochlorogenic acid methyl ester C17H20O9 MZNIJRAPCCELQX-NYCIAPANSA-N COC(=O)[C@@]1(O)C[C@@H](O)[C@@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15+,17-/m1/s1 methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate 368.11 46230348 CHEMBL596924 BXGC0040735 n.a C20H30O3 WCYYIFXENZTEHA-WCHZOBDOSA-N C=C1CC[C@H]2[C@@]([C@@H]1C/C=C/1\C(O)COC1=O)(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16?,17-,20+/m1/s1 (3E)-3-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 318.22 BXGC0040736 Epiprogoitrin C11H19NO10S2 MYHSVHWQEVDFQT-UHFFFAOYSA-N C=CC(CC(=NOS(=O)(=O)O)SC1OC(CO)C(C(C1O)O)O)O InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20) [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-N-sulfooxypent-4-enimidothioate 389.05 4480096 BXGC0040737 (3E)-Laureatin C15H20Br2O2 QVSXXUNREJZJAN-JNHAOWKISA-N CC[C@@H]([C@H]1C[C@@H](Br)[C@H]2C[C@@H]([C@@H](O1)C/C=C/C#C)O2)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-9-14(19-15)11(17)8-13(18-12)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11+,12-,13+,14+,15-/m0/s1 (1R,2R,4R,6S,7S)-2-bromo-4-[(1S)-1-bromopropyl]-6-[(E)-pent-2-en-4-ynyl]-5,8-dioxabicyclo[5.1.1]nonane 389.98 102095592 BXGC0040738 3'-Deoxysappanol C16H16O5 IYAYKNOVHBOSPH-JKSUJKDBSA-N Oc1ccc(cc1)C[C@@]1(O)COc2c([C@@H]1O)ccc(c2)O InChI=1S/C16H16O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,15,17-20H,8-9H2/t15-,16+/m0/s1 (3R,4S)-3-[(4-hydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol 288.1 13846660 CHEMBL1916184 BXGC0040739 1beta-Hydroxy-7beta-deacetyoxy-7alpha-hydroxybaccatin I C30H42O13 FOEBWBJOXJBODA-IVYORAKTSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(OC4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)O InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,20(36)10-21(40-15(3)32)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1 610.26 5316776 BXGC0040740 Glucaric Acid C6H10O8 DSLZVSRJTYRBFB-LLEIAEIESA-N O[C@H]([C@H](C(=O)O)O)[C@@H]([C@@H](C(=O)O)O)O InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 (2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid 210.04 33037 DB03603 CHEMBL1794737 BXGC0040741 (E)-3-(3,4-Dihydroxyphenyl)propenoic acid 6-deoxy-beta-D-glucopyranose-6-yl ester C15H18O9 JVVFTHAOTNXPOZ-VHCZEJTMSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O9/c16-8-3-1-7(5-9(8)17)2-4-11(18)23-6-10-12(19)13(20)14(21)15(22)24-10/h1-5,10,12-17,19-22H,6H2/b4-2+/t10-,12-,13+,14-,15-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 342.1 101419460 BXGC0040742 n.a C26H34O8 HAHDMPYVICRDBK-KGUULMIJSA-N CC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@H]2C(=O)[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C26H34O8/c1-14(27)34-16-6-9-23(2)20-18(7-10-25(23,31)12-16)26(32)11-8-17(15-4-5-19(28)33-13-15)24(26,3)22(30)21(20)29/h4-5,13,16-18,20,22,30-32H,6-12H2,1-3H3/t16-,17+,18+,20-,22+,23+,24-,25-,26-/m0/s1 474.23 BXGC0040743 n.a C14H26O10 BPIRJCXWOHGVJV-HCDYWNEASA-N CC(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C14H26O10/c1-5(2)23-14-12(20)10(18)9(17)7(24-14)4-22-13-11(19)8(16)6(15)3-21-13/h5-20H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-,12-,13+,14-/m1/s1 (2R,3R,4S,5S,6R)-2-propan-2-yloxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 354.15 118711818 CHEMBL3326715 BXGC0040744 curcumenolactone B C15H20O3 LWEBVMKVDYHHRS-BHPKHCPMSA-N CC(=O)CC[C@@H]1[C@@H]2[C@@]1(C)C[C@@H]1C(=C(C)C(=O)O1)C2 InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h11-13H,4-7H2,1-3H3/t11-,12-,13-,15+/m1/s1 (4aR,5R,5aS,6aR)-3,5a-dimethyl-5-(3-oxobutyl)-4a,5,6,6a-tetrahydro-4H-cyclopropa[f][1]benzofuran-2-one 248.14 10264037 BXGC0040745 cAMP C10H12N5O6P IVOMOUWHDPKRLL-ASCDQALMSA-N O[C@H]1[C@H]2OP(=O)(O)OC[C@H]2O[C@@H]1n1cnc2c1ncnc2N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7+,10+/m1/s1 (4aR,6S,7S,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 329.05 25322948 BXGC0040746 glucose-1-phosphate C6H13O9P HXXFSFRBOHSIMQ-VFUOTHLCSA-N OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate 260.03 65533 DB02843 G1P BXGC0040747 6-allyl-4-(3-methylbut-2-enyl)-1,3-benzodioxol-5-ol C15H18O3 ZHPLUDNHMHNHNE-UHFFFAOYSA-N C=CCc1cc2OCOc2c(c1O)CC=C(C)C InChI=1S/C15H18O3/c1-4-5-11-8-13-15(18-9-17-13)12(14(11)16)7-6-10(2)3/h4,6,8,16H,1,5,7,9H2,2-3H3 4-(3-methylbut-2-enyl)-6-prop-2-enyl-1,3-benzodioxol-5-ol 246.13 16729374 BXGC0040748 Gomisin F C28H34O9 ZIBVHHLTJKYXEB-BFGOSGEXSA-N C/C=C(/C(=O)O[C@H]1c2cc3OCOc3c(c2c2c(C[C@H]([C@@]1(C)O)C)cc(c(c2OC)OC)OC)OC)\C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-19-23(36-13-35-19)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-18(31-5)22(32-6)24(20)33-7/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26+,28-/m1/s1 514.22 102065620 BXGC0040749 n.a C28H32O14 YFVGIJBUXMQFOF-ULBAGCINSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19-,21+,22-,23-,24-,25-,26-,27-,28-/m1/s1 592.18 125121242 BXGC0040750 90332-21-1 C29H40O7 OPSMWGFYMFPKQG-UHFFFAOYSA-N CCCCCCCc1cc(OC)cc(c1C(=O)Oc1cc(O)c(c(c1)CCCCCCC)C(=O)O)O InChI=1S/C29H40O7/c1-4-6-8-10-12-14-20-17-23(19-24(30)26(20)28(32)33)36-29(34)27-21(15-13-11-9-7-5-2)16-22(35-3)18-25(27)31/h16-19,30-31H,4-15H2,1-3H3,(H,32,33) 2-heptyl-4-(2-heptyl-6-hydroxy-4-methoxybenzoyl)oxy-6-hydroxybenzoic acid 500.28 71430932 BXGC0040751 n.a C17H16O5 GHTMZKMSGXXDAX-CYBMUJFWSA-N COc1ccc(cc1)[C@H]1CC(=O)Oc2c1c(O)cc(c2)OC InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)13-9-16(19)22-15-8-12(21-2)7-14(18)17(13)15/h3-8,13,18H,9H2,1-2H3/t13-/m1/s1 (4R)-5-hydroxy-7-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one 300.1 71533319 BXGC0040752 alisol F C30H48O5 YNKJSQIXVXWFBK-SLGDLKFASA-N O[C@H]1CC2=C3[C@H](C)C[C@H](O[C@H]3C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@H](C(O)(C)C)O InChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/m1/s1 488.35 76310822 CHEMBL3121589 BXGC0040753 n.a C18H26O3 FQQQPUQXIXHMRM-CQSZACIVSA-N CCCCCCCCC[C@@H]1CC(=O)c2c(O1)cccc2O InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-10-14-13-16(20)18-15(19)11-9-12-17(18)21-14/h9,11-12,14,19H,2-8,10,13H2,1H3/t14-/m1/s1 290.19 BXGC0040754 n.a C23H30O10 YLTCOJRPOUIKMB-YQFVMWFNSA-N CC(=O)OC[C@H]1O[C@@H](O[C@]2(C)CCC3=C(C)C(=O)[C@@H]4[C@H](C[C@@H]23)C(=C)C(=O)O4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H30O10/c1-9-12-5-6-23(4,14(12)7-13-10(2)21(29)32-20(13)16(9)25)33-22-19(28)18(27)17(26)15(31-22)8-30-11(3)24/h13-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t13-,14-,15-,17-,18+,19-,20+,22+,23-/m1/s1 466.18 BXGC0040755 Beta-Homofuconojirimycin C7H15NO4 ZEWFPWKROPWRKE-CQOGJGKDSA-N OC[C@H]1N[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C7H15NO4/c1-3-5(10)7(12)6(11)4(2-9)8-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+/m0/s1 (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methylpiperidine-3,4,5-triol 177.1 469851 50065257 CHEMBL87474 BXGC0040756 7-Deacetyl-7-benzoyltaxayuntin C C47H50O14 MNUBVHREDKBYCX-PCWOBKTNSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1(C([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)c1ccccc1)OC(=O)C)C)OC(=O)C)C(O)(C)C InChI=1S/C47H50O14/c1-26-33(56-27(2)48)24-46(44(5,6)54)36(26)37(59-42(52)31-19-13-9-14-20-31)39(57-28(3)49)45(7)34(58-41(51)30-17-11-8-12-18-30)23-35-47(25-55-35,61-29(4)50)38(45)40(46)60-43(53)32-21-15-10-16-22-32/h8-22,33-35,37-40,54H,23-25H2,1-7H3/t33- 838.32 5316353 BXGC0040757 Bufa-5,20,22-trienolide-14beta,16beta-diol 16-acetate C26H34O5 OLHBYIOPPJESPH-CLKKNRCPSA-N CC(=O)O[C@H]1C[C@]2([C@]([C@H]1c1ccc(=O)oc1)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)O InChI=1S/C26H34O5/c1-16(27)31-21-14-26(29)20-9-8-18-6-4-5-12-24(18,2)19(20)11-13-25(26,3)23(21)17-7-10-22(28)30-15-17/h7-8,10,15,19-21,23,29H,4-6,9,11-14H2,1-3H3/t19-,20+,21-,23-,24-,25+,26-/m0/s1 [(8R,9S,10R,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate 426.24 46938953 BXGC0040758 n.a C22H29N2O4 AFJPGVUCVDCFPM-BUZGUNRKSA-N COC(=O)[C@]1(CO)[C@H]2C[C@@H]([C@]34[C@@]1(CC[N@@+]4(C/C/2=C/C)C)c1ccccc1N3)O InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20-,21-,22-,24+/m0/s1 385.21 124841316 BXGC0040759 Dehydrodanshenol A C21H18O4 WJDNZDJWZBAWCP-NRFANRHFSA-N CC(=O)C[C@@]1(O)C(=O)c2c(C)coc2c2c1c1cccc(c1cc2)C InChI=1S/C21H18O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,10,24H,9H2,1-3H3/t21-/m0/s1 (10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)naphtho[1,2-g][1]benzofuran-11-one 334.12 71816415 BXGC0040760 2alpha-(Hydroxymethyl)-3beta-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin 7-carbaldehyde C16H14O6 ADXKEQTTZIGXQP-HZPDHXFCSA-N OC[C@H]1Oc2cc(C=O)ccc2O[C@@H]1c1ccc(c(c1)O)O InChI=1S/C16H14O6/c17-7-9-1-4-13-14(5-9)21-15(8-18)16(22-13)10-2-3-11(19)12(20)6-10/h1-7,15-16,18-20H,8H2/t15-,16-/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde 302.08 72947032 CHEMBL3088131 BXGC0040761 3beta,11alpha-Dihydroxylupa-20(29)-ene-25-oic acid 25,3-lactone C30H46O3 CTONZDMPRGEDGA-CFLLAIFQSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@@]23CC[C@H](OC2=O)C1(C)C)C InChI=1S/C30H46O3/c1-17(2)18-8-11-27(5)14-15-28(6)19(23(18)27)16-20(31)24-29(28,7)12-9-21-26(3,4)22-10-13-30(21,24)25(32)33-22/h18-24,31H,1,8-16H2,2-7H3/t18-,19+,20+,21-,22-,23+,24-,27+,28+,29+,30+/m0/s1 454.34 25087441 CHEMBL478965 BXGC0040762 n.a C20H26O5 VKLNEZVZWPYGAE-PBWCKCIVSA-N CC(=CC(=O)O[C@@H]1/C=C(\C)/CC[C@H]2[C@@](C[C@H]3[C@H]1C(=C)C(=O)O3)(C)O2)C InChI=1S/C20H26O5/c1-11(2)8-17(21)23-14-9-12(3)6-7-16-20(5,25-16)10-15-18(14)13(4)19(22)24-15/h8-9,14-16,18H,4,6-7,10H2,1-3,5H3/b12-9+/t14-,15+,16+,18+,20+/m1/s1 346.18 BXGC0040763 2-METHYL-2-HEPTEN-4-ONE C8H14O FKMGZMDLSNOJPQ-UHFFFAOYSA-N CCCC(=O)C=C(C)C InChI=1S/C8H14O/c1-4-5-8(9)6-7(2)3/h6H,4-5H2,1-3H3 2-methylhept-2-en-4-one 126.1 31138 BXGC0040764 gamma-Selinene C15H24 RMZHSBMIZBMVMN-LSDHHAIUSA-N C=C1CCC[C@]2([C@H]1CC(=C(C)C)CC2)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14-,15+/m0/s1 (4aS,8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene 204.19 10655819 BXGC0040765 n.a C30H50O2 OVPNXMAUIWWJFL-FKZBLDDMSA-N O[C@H]1C[C@@]2(C)[C@@H](C([C@H]1O)(C)C)CC[C@@]1([C@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-23-28(6)18-21(31)24(32)26(3,4)22(28)11-12-30(23,29)8/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27+,28-,29+,30+/m0/s1 442.38 BXGC0040766 (6E)-3-[(E)-1-(Acetoxymethyl)ethylidene]-6,10alpha-dimethyl-6-cyclodecene-1,4-dione C17H24O4 SZJPLTJWMPCIGD-OVWLEEIKSA-N CC(=O)OC/C(=C/1\CC(=O)[C@@H](C)CC/C=C(/CC1=O)\C)/C InChI=1S/C17H24O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12H,5,7-10H2,1-4H3/b11-6+,15-13+/t12-/m0/s1 [(2E)-2-[(4E,8S)-4,8-dimethyl-2,9-dioxocyclodec-4-en-1-ylidene]propyl] acetate 292.17 21769412 BXGC0040767 BTMSRRQJPICNTR-VQHVLOKHSA-N C8H13NO BTMSRRQJPICNTR-VQHVLOKHSA-N O/N=C/C1(C)CCC=CC1 InChI=1S/C8H13NO/c1-8(7-9-10)5-3-2-4-6-8/h2-3,7,10H,4-6H2,1H3/b9-7+ (NE)-N-[(1-methylcyclohex-3-en-1-yl)methylidene]hydroxylamine 139.1 9602571 BXGC0040768 Annopodine C17H25NO3 QLVYEQJRDUIHRS-SXBHSIJNSA-N COC(=O)C1=C2C[C@H]3CN4[C@]2([C@@H]([C@@H](C1)O)CCC4)C[C@@H]3C InChI=1S/C17H25NO3/c1-10-8-17-13-4-3-5-18(17)9-11(10)6-14(17)12(7-15(13)19)16(20)21-2/h10-11,13,15,19H,3-9H2,1-2H3/t10-,11-,13+,15+,17-/m0/s1 291.18 12306652 BXGC0040769 nostoclide II C21H19ClO3 FJCMKDBQNWQPBT-UNOMPAQXSA-N CC(C1=C(Cc2ccccc2)C(=O)O/C/1=C\c1ccc(c(c1)Cl)O)C InChI=1S/C21H19ClO3/c1-13(2)20-16(10-14-6-4-3-5-7-14)21(24)25-19(20)12-15-8-9-18(23)17(22)11-15/h3-9,11-13,23H,10H2,1-2H3/b19-12- 354.1 5468143 CHEMBL1972163 BXGC0040770 Sphaerobioside C27H30O14 XIQCIPHUIZGDLB-SEPMLUPWSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O InChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(39-10)38-9-17-21(32)23(34)25(36)27(41-17)40-13-6-15(29)18-16(7-13)37-8-14(20(18)31)11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 578.16 76315025 CHEMBL2227762 BXGC0040771 Methyl hexadecanoate C17H32O2 SLBRIEYCJVOXHG-UHFFFAOYSA-N CCCCCCCCCCCCCC[C+]=C(OC)[O-] InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-15H2,1-2H3 methyl hexadecanoate 268.24 10107098 BXGC0040772 n.a C55H82O19 QZUYNWNKCRNRLD-XYSDPLTGSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C55H82O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,5 1046.55 BXGC0040773 vitetrifolin C C22H32O4 SGXFKBQPKLDSQY-RWBNYIAVSA-N CC(=O)O[C@H]1C=C2C(C)(C)CCC[C@@]2([C@@]([C@@H]1C)(O)CCc1cocc1)C InChI=1S/C22H32O4/c1-15-18(26-16(2)23)13-19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12-15,18,24H,6-7,9-11H2,1-5H3/t15-,18+,21+,22-/m1/s1 [(2S,3R,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-3,5,6,7-tetrahydro-2H-naphthalen-2-yl] acetate 360.23 15543012 BXGC0040774 Gramniphenol E C19H18O6 FBNGGGIWMGUFMK-OAHLLOKOSA-N COc1cc(OC[C@H](C(=C)C)O)cc2c1c1c(O)cc(cc1C2=O)O InChI=1S/C19H18O6/c1-9(2)15(22)8-25-11-6-13-18(16(7-11)24-3)17-12(19(13)23)4-10(20)5-14(17)21/h4-7,15,20-22H,1,8H2,2-3H3/t15-/m1/s1 342.11 71578157 CHEMBL2333779 BXGC0040775 (1S,4abeta)-2-Oxo-5,6beta,8aalpha-trimethyl-5beta-(2-hydroxy-3-methyl-5-methoxybenzyl)decalin-1alpha-propanoic acid C25H36O5 FRTNTAVODGVORM-HKABWDKLSA-N COc1cc(C[C@@]2(C)[C@@H](C)CC[C@@]3([C@@H]2CCC(=O)[C@H]3CCC(=O)O)C)c(c(c1)C)O InChI=1S/C25H36O5/c1-15-12-18(30-5)13-17(23(15)29)14-25(4)16(2)10-11-24(3)19(6-9-22(27)28)20(26)7-8-21(24)25/h12-13,16,19,21,29H,6-11,14H2,1-5H3,(H,27,28)/t16-,19+,21-,24-,25-/m0/s1 3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid 416.26 10862637 BXGC0040776 n.a C11H12O2 RUETZBUVTWCCIZ-UHFFFAOYSA-M CCC(=Cc1ccccc1)C(=O)[O-] InChI=1S/C11H12O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)/p-1 2-benzylidenebutanoate 175.08 BXGC0040777 (R)-4' '-Methoxydalbergione C16H14O3 RGSUZUQISVAJJF-GFCCVEGCSA-N COC1=CC(=O)C(=CC1=O)[C@@H](c1ccccc1)C=C InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m1/s1 2-methoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione 254.09 442809 CHEMBL466581 BXGC0040778 Zygophyloside E C42H66O15 LDCLXZSKVDYDBF-DTJUAWDLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O15/c1-19-9-14-41(37(53)57-35-33(50)31(48)29(46)23(18-44)55-35)15-16-42(36(51)52)21(27(41)20(19)2)7-8-25-39(5)12-11-26(38(3,4)24(39)10-13-40(25,42)6)56-34-32(49)30(47)28(45)22(17-43)54-34/h7,19-20,22-35,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetra 810.44 14194010 50317552 CHEMBL501302 BXGC0040779 Gerontoxanthone I C23H24O6 SHKQTNVZRNUENO-UHFFFAOYSA-N C=CC(c1c(O)c(CC=C(C)C)c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C InChI=1S/C23H24O6/c1-6-23(4,5)16-19(27)12(8-7-11(2)3)17(25)15-18(26)13-9-10-14(24)20(28)21(13)29-22(15)16/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3 1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one 396.16 14412270 53423 CHEMBL478791 BXGC0040780 5-(1,3-benzodioxol-5-yl)-n-(2-methylpropyl)penta-2,4-dienamide C16H19NO3 WHAAPCGHVWVUEX-UHFFFAOYSA-N CC(CNC(=O)C=CC=Cc1ccc2c(c1)OCO2)C InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18) 5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide 273.14 276752 BXGC0040781 Operculinoside B C49H84O19 OISDMADOIFBDNZ-XIWGVEJXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)C[C@H]([C@@H]3[C@]2(C)CC[C@@](O2)(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C49H84O19/c1-22(2)49(21-62-41-38(60)35(57)32(54)25(18-50)63-41)16-15-48(8,68-49)31-23-9-10-29-45(5)13-12-30(44(3,4)28(45)11-14-46(29,6)47(23,7)17-24(31)53)66-43-40(37(59)34(56)27(20-52)65-43)67-42-39(61)36(58)33(55)26(19-51)64-42/h22-43,50-61H,9- (2R,3R,4S,5S,6R)-2-[[(2S,5S)-5-[(3S,5R,8R,9R,10R,13R,14R,16R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13, 976.56 54671548 CHEMBL1910786 BXGC0040782 n.a C56H42O13 REQUQHNQLKHWEU-KZFZMMGWSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(cc(c2)O)[C@H]1[C@@H](Oc2c1c(/C=C/c1ccc(c(c1)O)O)cc(c2)O)c1ccc(cc1)O InChI=1S/C56H42O13/c57-33-10-4-28(5-11-33)54-49(32-19-36(60)21-37(61)20-32)50-41(22-39(63)25-46(50)68-54)53-51-42(23-40(64)26-47(51)69-56(53)30-8-14-35(59)15-9-30)52-48-31(3-1-27-2-16-43(65)44(66)17-27)18-38(62)24-45(48)67-55(52)29-6-12-34(58)13-7-29/h1-2 922.26 BXGC0040783 Alatoside B C21H34O9 VRWAILOEMVSAOI-YUPKZWOXSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@](C)(O)[C@H]3[C@@](C2)(C)CC[C@H](C3)C(=C)C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H34O9/c1-10(18(26)27)11-4-5-20(2)7-12(8-21(3,28)14(20)6-11)29-19-17(25)16(24)15(23)13(9-22)30-19/h11-17,19,22-25,28H,1,4-9H2,2-3H3,(H,26,27)/t11-,12+,13-,14-,15-,16-,17-,19-,20+,21-/m1/s1 2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid 430.22 101259955 BXGC0040784 hydroxystreptomycin C21H39N7O13 OFNXOACBUMGOPC-HZYVHMACSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)CO)[C@H]([C@@H]([C@H]1O)O)NC InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-, 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine 597.26 23267 BXGC0040785 n.a C48H72O19 OOGXOAGIKUBHPR-BTLQKURWSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2([C@@H](C1=O)O)C)CC[C@](C3=O)(C)c1ccoc1C InChI=1S/C48H72O19/c1-21-27(13-15-59-21)47(5)14-12-28-26(44(47)54)11-10-25-16-29(38(51)45(55)48(25,28)6)63-34-17-30(56-7)41(22(2)60-34)65-35-18-31(57-8)42(23(3)61-35)66-36-19-32(58-9)43(24(4)62-36)67-46-40(53)39(52)37(50)33(20-49)64-46/h10,13,15,22-24,26, (2R,4aS,4bR,5S,7R,10aR)-5-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4b-d 952.47 25232561 BXGC0040786 GlochidionionosideB C19H32O8 UYNYLGFPCBCXQG-YSJZTRIVSA-N OC[C@H]1O[C@@H](OCC2=CC(=O)CC([C@H]2CC[C@@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13-,14+,15+,16-,17+,18+/m0/s1 (4R)-4-[(3S)-3-hydroxybutyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 388.21 10927206 BXGC0040787 4-O-Demethylmanassantin B C40H46O11 WQSGIPAMJXWYGZ-NPIUFYBCSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C InChI=1S/C40H46O11/c1-21-22(2)40(28-11-15-32(35(19-28)46-7)50-24(4)38(43)26-9-13-30-36(17-26)48-20-47-30)51-39(21)27-10-14-31(34(18-27)45-6)49-23(3)37(42)25-8-12-29(41)33(16-25)44-5/h8-19,21-24,37-43H,20H2,1-7H3/t21-,22-,23-,24-,37+,38+,39+,40+/m1/s1 4-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol 702.3 10055535 CHEMBL445601 BXGC0040788 alisol B C30H48O4 GBJKHDVRXAVITG-VDPQESLVSA-N O[C@H]1CC2=C(CC[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C(C1CC2)(C)C)C)C)[C@@H](C[C@@H]([C@H]1OC1(C)C)O)C InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22?,24+,25-,28+,29+,30+/m1/s1 (8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one 472.36 91885284 BXGC0040789 Esculentoside C C42H66O15 NMDFCFOQBAHNPV-RFTJXAPBSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23+,24+, (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-te 810.44 10724099 BXGC0040790 7-ethyl-2-methyl-4-undecanol C14H30O JKKBSZCOVNFRCQ-UHFFFAOYSA-N CCCCC(CCC(CC(C)C)O)CC InChI=1S/C14H30O/c1-5-7-8-13(6-2)9-10-14(15)11-12(3)4/h12-15H,5-11H2,1-4H3 7-ethyl-2-methylundecan-4-ol 214.23 97948 BXGC0040791 anabaenopeptin G C49H67N7O11 HXYYQLNMRLHXGK-KORPHNGVSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CCCCN=C([C@@H](N=C([C@@H](N(C(=O)[C@@H](N=C1O)CCc1ccc(cc1)O)C)CCc1ccc(cc1)O)O)[C@H](CC)C)O)N=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)O)C InChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-37(52-49(67)53-39(48(65)66)28-33-15-23-36(59)24-16-33)43(60)54-42(30(4)7-2)46(63)51-38(25-17-31-11-19-34(57)20-12-31)47(64)56(5)40(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-5 (2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid 929.49 21575382 CHEMBL452077 BXGC0040792 Ephedrine C10H15NO KWGRBVOPPLSCSI-LHIURRSHSA-N CNC([C@H](c1ccccc1)O)C InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8?,10-/m1/s1 (1S)-2-(methylamino)-1-phenylpropan-1-ol 165.12 11972440 CHEMBL1620154 BXGC0040793 (2E)-3,7-Dimethylocta-2,6-Dienoic Acid C10H16O2 ZHYZQXUYZJNEHD-VQHVLOKHSA-N CC(=CCC/C(=C/C(=O)O)/C)C InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+ (2E)-3,7-dimethylocta-2,6-dienoic acid 168.12 5275520 58X CHEMBL170190 BXGC0040794 n.a C27H40O5 IBRKXUSSHOIDKZ-RCYVGORVSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C[C@]2([C@H]3C[C@@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@](CO2)(C)O)C)C1)C InChI=1S/C27H40O5/c1-15-22-21(32-27(15)10-9-24(2,30)14-31-27)12-19-18-6-5-16-11-17(28)7-8-25(16,3)23(18)20(29)13-26(19,22)4/h5,15,17-19,21-23,28,30H,6-14H2,1-4H3/t15-,17-,18-,19-,21+,22-,23+,24-,25-,26-,27+/m0/s1 444.29 BXGC0040795 Dehydro-1,8-cineole C10H16O LOOYOTLEOHYYOV-SCZZXKLOSA-N C[C@@]12CC[C@@H](C=C1)C(O2)(C)C InChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3/t8-,10+/m1/s1 (1S,4R)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]oct-5-ene 152.12 11228907 BXGC0040796 Ipecosidic acid C26H33NO12 QCXXDKLITYYVTE-YVJMXFEMSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H33NO12/c1-3-13-15(7-17-14-8-19(31)18(30)6-12(14)4-5-27(17)11(2)29)16(24(35)36)10-37-25(13)39-26-23(34)22(33)21(32)20(9-28)38-26/h3,6,8,10,13,15,17,20-23,25-26,28,30-34H,1,4-5,7,9H2,2H3,(H,35,36)/t13-,15+,17-,20-,21-,22+,23-,25+,26+/m1/s1 (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid 551.2 97043667 BXGC0040797 Jacoumaric acid C39H54O6 FEVUQLLYZLSRLB-SVRRIJHPSA-N O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29+,30-,32 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 618.39 14335960 CHEMBL507062 BXGC0040798 L-Saccharopine C11H20N2O6 ZDGJAHTZVHVLOT-YUMQZZPRSA-M [O-]C(=O)CC[C@@H](C(=O)O)NCCCC[C@@H](C(=O)O)N InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 (2S)-2-[[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl]pentanedioate 275.12 49791954 BXGC0040799 n.a C17H20O9 RAGZUCNPTLULOL-MDRZDLKXSA-N COc1cc(C=CC(=O)O[C@@H]2C[C@@](O)(C[C@H]([C@H]2O)O)C(=O)O)ccc1O InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/t11-,13-,15-,17+/m1/s1 (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid 368.11 123272964 BXGC0040800 n.a C16H16N2O KRKWVLLKCHDMKS-HNNXBMFYSA-N CN1[C@@H](Cc2ccccc2)N=C(c2c1cccc2)O InChI=1S/C16H16N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10,15H,11H2,1H3,(H,17,19)/t15-/m0/s1 252.13 BXGC0040801 n.a C21H20O11 WCCFYKHUFSLEFP-XCGBVFNNSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O11/c1-7-17(27)18(28)19(29)21(30-7)32-20-12(25)2-8(3-13(20)26)14-6-11(24)16-10(23)4-9(22)5-15(16)31-14/h2-7,17-19,21-23,25-29H,1H3/t7-,17-,18+,19+,21-/m0/s1 2-[3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one 448.1 25105545 BXGC0040802 Guangsangon M C35H30O10 MCJGDQGGKNEZHE-AIDFWXSXSA-N Oc1ccc(c(c1)O)[C@H]1CC(=C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1cc(c(cc1O)O)[C@H]1CC(=O)c2c(O1)cc(cc2)O)C InChI=1S/C35H30O10/c1-16-8-24(20-5-2-17(36)10-27(20)39)34(35(44)22-7-4-18(37)11-28(22)40)25(9-16)23-13-26(30(42)14-29(23)41)33-15-31(43)21-6-3-19(38)12-32(21)45-33/h2-7,9-14,24-25,33-34,36-42H,8,15H2,1H3/t24-,25+,33-,34-/m1/s1 (2R)-2-[5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one 610.18 11157778 BXGC0040803 darendoside B C21H32O12 ZLPXZRZUFKQINJ-DDPVKAFRSA-N CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@]1(O)c1ccc(c(c1)O)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H32O12/c1-4-30-20-21(28,10-5-6-12(29-3)11(23)7-10)18(15(25)13(8-22)32-20)33-19-17(27)16(26)14(24)9(2)31-19/h5-7,9,13-20,22-28H,4,8H2,1-3H3/t9-,13+,14-,15+,16+,17+,18-,19-,20+,21+/m0/s1 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-ethoxy-3,5-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol 476.19 192240 BXGC0040804 khayanoside C33H44O13 OOWUHRQISTYBRO-RRNCYJSUSA-N OC[C@H]1O[C@@H](OC[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3([C@]4([C@]2(C)C(=O)OC)O[C@@H]4C(=O)O[C@H]3c2ccoc2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H44O13/c1-29(2)19(15-43-27-23(38)22(37)21(36)17(13-34)44-27)30(3,10-8-20(29)35)18-7-11-31(4)24(16-9-12-42-14-16)45-26(39)25-33(31,46-25)32(18,5)28(40)41-6/h8-10,12,14,17-19,21-25,27,34,36-38H,7,11,13,15H2,1-6H3/t17-,18-,19+,21-,22+,23-,24+,25- methyl (1aS,4S,4aS,7R,8R,8aR)-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-7-[(1R,6R)-1,5,5-trimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate 648.28 11114941 CHEMBL450399 BXGC0040805 2,5-Dimethoxy-p-cymene C12H18O2 VTRMVHBUTNPBTP-UHFFFAOYSA-N COc1cc(C(C)C)c(cc1C)OC InChI=1S/C12H18O2/c1-8(2)10-7-11(13-4)9(3)6-12(10)14-5/h6-8H,1-5H3 1,4-dimethoxy-2-methyl-5-propan-2-ylbenzene 194.13 6427071 CHEMBL456933 BXGC0040806 plantarenaloside C16H24O9 QCCRICPXIMDIGF-FHZCTKOVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@H](C)CC3)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9-,10+,11-,12+,13-,14+,15+,16+/m1/s1 (1S,4aR,7R,7aR)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde 360.14 155882 CHEMBL3622814 BXGC0040807 6-O-Acetylscutehenanine A C28H33NO7 DARAPLZWBKPWQG-GNSXTQCCSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@](C)(O)[C@]([C@@H]2[C@]1(C)C(=CCC2)C)(C)/C=C/C1=CC(=O)OC1 InChI=1S/C28H33NO7/c1-17-8-6-10-21-26(3,12-11-19-14-22(31)34-16-19)28(5,33)24(23(27(17,21)4)35-18(2)30)36-25(32)20-9-7-13-29-15-20/h7-9,11-15,21,23-24,33H,6,10,16H2,1-5H3/b12-11+/t21-,23+,24+,26-,27+,28+/m1/s1 [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate 495.23 44556880 CHEMBL1078787 BXGC0040808 asimicilone C16H15NO4 DPSWGUJKRHKXKX-UHFFFAOYSA-N COc1c(OC)c(O)nc2c1c(C)cc1c2cccc1O InChI=1S/C16H15NO4/c1-8-7-10-9(5-4-6-11(10)18)13-12(8)14(20-2)15(21-3)16(19)17-13/h4-7,18H,1-3H3,(H,17,19) 7-hydroxy-3,4-dimethoxy-5-methyl-1H-benzo[h]quinolin-2-one 285.1 10356576 CHEMBL477741 BXGC0040809 Betulin Diacetate C34H54O4 MIROITGPMGDCGI-MQXQNARFSA-N CC(=O)OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C(=C)C InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate 526.4 236415 CHEMBL359080 BXGC0040810 Wilforzine C41H47NO17 IMNNEHTZSRSGSH-OGEDKADDSA-N CC(=O)OCC12C(O)C(OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H](C(C1OC(=O)C)OC(=O)C)C4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(54-22(3)44)34(56-24(5)46)40(19-52-21(2)43)31(47)30(57-36(49)25-12-9-8-10-13-25)33(58-35(20)48)39(7,51)41(40,59-38)32(28)55-23(4)45/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20 825.28 5315315 BXGC0040811 asarone C12H16O3 RKFAZBXYICVSKP-WAYWQWQTSA-N C/C=C\c1cc(OC)c(cc1OC)OC InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5- 1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene 208.11 5281758 CHEMBL477752 BXGC0040812 Testolactone C19H24O3 BPEWUONYVDABNZ-DZBHQSCQSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione 300.17 13769 DB00894 50367848 CHEMBL1571 BXGC0040813 (12R)-12-Methyltetradecanoic acid methyl ester C16H32O2 BJIUDNXPLSJWKE-OAHLLOKOSA-N CC[C@H](CCCCCCCCCCC(=O)OC)C InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3/t15-/m1/s1 methyl (12R)-12-methyltetradecanoate 256.24 92223670 BXGC0040814 rupicolin A C15H18O4 ALNCFDHHBVHAKC-IHWVXMPCSA-N O[C@H]1C=C(C)[C@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2)C)O InChI=1S/C15H18O4/c1-7-4-5-15(18)8(2)6-10(16)11-9(3)14(17)19-13(11)12(7)15/h4,6,10-13,16,18H,3,5H2,1-2H3/t10-,11+,12+,13-,15+/m0/s1 (3aR,4S,6aS,9aR,9bS)-4,6a-dihydroxy-6,9-dimethyl-3-methylidene-4,7,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one 262.12 3082541 BXGC0040815 Sitostenone C29H48O RUVUHIUYGJBLGI-VCVIHXEESA-N CC[C@@H](C(C)C)CC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25?,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 412.37 241573 BXGC0040816 11-Ketocyclopamine C27H39NO3 CLEXYFLHGFJONT-VDHLQXMYSA-N OC1CCC2(C(=CCC3C2C(=O)C2=C(C)[C@]4(CCC32)O[C@H]2C([C@H]4C)NCC(C2)C)C1)C InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14?,16-,18?,19?,20?,21-,23?,24?,26?,27+/m1/s1 (3'R,7'aR,9R)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one 425.29 16760526 BXGC0040817 (2E,4E,8Z,10E)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide C16H25NO VLGRWXYRKYWRPX-SRGJGADKSA-N C/C=C/C=C\CC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4+,7-6-,11-10+,13-12+ (2E,4E,8Z,10E)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide 247.19 6440539 CHEMBL463345 BXGC0040818 ent-16alpha-Methoxy-kauran-17-ol C21H36O2 HVFKLKUNMUJCRB-WRMNJOKISA-N OC[C@]1(OC)CC23CC1CCC3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C21H36O2/c1-18(2)9-5-10-19(3)16(18)8-11-20-12-15(6-7-17(19)20)21(13-20,14-22)23-4/h15-17,22H,5-14H2,1-4H3/t15?,16-,17?,19-,20?,21-/m1/s1 320.27 24893170 BXGC0040819 Phyllanemblinin D C27H26O20 QMVGUCBQONPPFT-RRWLGCILSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)C([C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)CC(=O)O)O InChI=1S/C27H26O20/c28-5-12-18(36)22(20(38)27(44-12)47-24(41)6-1-9(29)16(34)10(30)2-6)46-26(43)8(4-13(32)33)15-14-7(3-11(31)17(35)19(14)37)25(42)45-21(15)23(39)40/h1-3,8,12,15,18,20-22,27-31,34-38H,4-5H2,(H,32,33)(H,39,40)/t8?,12-,15+,18-,20-,21+,22+,27+/ (3S,4S)-4-[3-carboxy-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl]oxy-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid 670.1 101151867 BXGC0040820 n.a C15H12N2O3 OWDPOEGUZYTAJW-QMMMGPOBSA-N C[C@@H](c1cccc2c1nc1cccc(c1n2)C(=O)O)O InChI=1S/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20)/t8-/m0/s1 268.08 BXGC0040821 n.a C36H56O12 BPGWSHOXZQEBEG-AJVGRJBPSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)C InChI=1S/C36H56O12/c1-18-32(48-33-31(41)30(40)29(39)26(16-37)47-33)25(43-4)15-28(45-18)46-21-7-10-34(2)20(14-21)5-6-24-23(34)8-11-35(3)22(9-12-36(24,35)42)19-13-27(38)44-17-19/h13,18,20-26,28-33,37,39-42H,5-12,14-17H2,1-4H3/t18-,20+,21+,22+,23+,24-,25-,26 680.38 BXGC0040822 3Beta-O-(Beta-D-Diginosyl)-16Beta-Acetoxy-14-Hydroxy-5Beta,14Beta-Card-2-(22)-Enolide C32H48O9 JLPDBLFIVFSOCC-FZAFETKTSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24-,25+,27+,28+,29+,30+,31-,32+/m1/s1 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 576.33 12304185 CHEMBL229258 BXGC0040823 Wyerone acid C14H12O4 ZLZFXXJOALTVDA-JWAQTBJPSA-N CC/C=C\C#CC(=O)c1ccc(o1)/C=C/C(=O)O InChI=1S/C14H12O4/c1-2-3-4-5-6-12(15)13-9-7-11(18-13)8-10-14(16)17/h3-4,7-10H,2H2,1H3,(H,16,17)/b4-3-,10-8+ (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoic acid 244.07 5281156 BXGC0040824 1beta-hydroxybufalin C24H34O5 IMWIOPJWKFUVSV-YXVUHCRDSA-N O[C@H]1C[C@@H](O)[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H34O5/c1-22-9-7-18-19(5-4-15-11-16(25)12-20(26)23(15,18)2)24(22,28)10-8-17(22)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,22-,23+,24+/m1/s1 5-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 402.24 10993111 CHEMBL458565 BXGC0040825 3beta,28-Dihydroxy-11alpha-methoxyurs-12-ene C31H52O3 BZHBMESYYDSPNS-QDPJTEDGSA-N CO[C@@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(CO)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C InChI=1S/C31H52O3/c1-19-9-14-31(18-32)16-15-29(6)21(25(31)20(19)2)17-22(34-8)26-28(5)12-11-24(33)27(3,4)23(28)10-13-30(26,29)7/h17,19-20,22-26,32-33H,9-16,18H2,1-8H3/t19-,20+,22-,23+,24+,25+,26-,28+,29-,30-,31-/m1/s1 (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14R,14aR,14bS)-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 472.39 11994942 CHEMBL465626 BXGC0040826 4-O-galloylbergenin C21H20O13 QKSHSFQTWCKTFV-UDTQDLDWSA-N OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1c2c(O)c(c(c1)O)OC InChI=1S/C21H20O13/c1-31-16-10(25)4-7-12(15(16)28)17-19(34-21(7)30)18(14(27)11(5-22)32-17)33-20(29)6-2-8(23)13(26)9(24)3-6/h2-4,11,14,17-19,22-28H,5H2,1H3/t11-,14-,17+,18+,19+/m1/s1 480.09 124708184 BXGC0040827 papyriflavonol A C25H26O7 NQBROFAEMRVICP-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1oc2cc(O)c(c(c2c(=O)c1O)O)CC=C(C)C)C InChI=1S/C25H26O7/c1-12(2)5-7-14-9-15(10-18(27)21(14)28)25-24(31)23(30)20-19(32-25)11-17(26)16(22(20)29)8-6-13(3)4/h5-6,9-11,26-29,31H,7-8H2,1-4H3 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one 438.17 10343070 CHEMBL457303 BXGC0040828 cubenol C15H26O COGPRPSWSKLKTF-CBBWQLFWSA-N CC1=C[C@@H]2[C@](CC1)(O)[C@H](C)CC[C@H]2C(C)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1 (1S,4R,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol 222.2 11770062 CHEMBL3120655 BXGC0040829 campesterol C28H48O SGNBVLSWZMBQTH-ZRUUVFCLSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 5283637 CHEMBL485421 BXGC0040830 n.a C27H40O5 VRGWBRLULZUWAJ-VZTKUZOSSA-N CC(=O)OC[C@H](C1=C(O)C(=O)[C@]2([C@@H]1C/C=C(\C)/[C@@H](O)CC/C(=C/CC/C(=C\C2)/C)/C)C)C InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8+,18-14-,19-11+/t20-,22-,23+,27-/m1/s1 444.29 BXGC0040831 Physcion 8-glucoside C22H22O10 WLXGUTUUWXVZNM-DQMLXFRHSA-N OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)c2c(C3=O)cc(cc2O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1 1-hydroxy-3-methoxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 446.12 5319323 CHEMBL457944 BXGC0040832 Lespeflorin J3 C50H52O10 BEZJLLIBPJHWLI-HNKXTRRSSA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C(=O)c1c(oc2c1cc(O)c(c2CC=C(C)C)O)c1cc(CC=C(C)C)c(cc1O)O)COc1c3cc(CC=C(C)C)c(c1)O)C InChI=1S/C50H52O10/c1-24(2)9-13-28-17-33(40(53)21-38(28)51)50-43(35-20-41(54)45(56)31(48(35)60-50)16-12-27(7)8)46(57)36-19-32-37-23-58-42-22-39(52)29(14-10-25(3)4)18-34(42)49(37)59-47(32)30(44(36)55)15-11-26(5)6/h9-12,17-22,37,49,51-56H,13-16,23H2,1-8H3/t [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone 812.36 25243394 CHEMBL557191 BXGC0040833 Epihomoharringtonine C29H39NO9 HYFHYPWGAURHIV-RZCBTRPQSA-N COC(=O)C[C@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCCC(O)(C)C)O InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29+/m1/s1 545.26 56841046 BXGC0040834 6-Methylluteolin C16H12O6 VSHICDFQSGJNPK-UHFFFAOYSA-N Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)C)O InChI=1S/C16H12O6/c1-7-10(18)5-14-15(16(7)21)12(20)6-13(22-14)8-2-3-9(17)11(19)4-8/h2-6,17-19,21H,1H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methylchromen-4-one 300.06 15293760 BXGC0040835 Robustadial A C23H30O5 SULUCYRQUAHFJK-NNKAPNPISA-N O=Cc1c2O[C@]3(CC[C@@H]4C[C@H]3C4(C)C)C[C@H](c2c(c(c1O)C=O)O)CC(C)C InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14-,17+,23-/m1/s1 (1'R,2R,4R,5'S)-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)spiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde 386.21 44558995 50241608 CHEMBL509920 BXGC0040836 O,O'-Dimethylmagnoflorine C22H28NO4 VIXJOADGRAEDNE-HNNXBMFYSA-N COc1ccc2c(c1OC)c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 InChI=1S/C22H28NO4/c1-23(2)10-9-14-12-17(25-4)22(27-6)20-18(14)15(23)11-13-7-8-16(24-3)21(26-5)19(13)20/h7-8,12,15H,9-11H2,1-6H3/q+1/t15-/m0/s1 (6aS)-1,2,10,11-tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium 370.2 182680 CHEMBL508755 BXGC0040837 n.a C18H32O16 VSBOYJHFFIFVLV-XOMYIZHWSA-N O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h2,5-19,21-30H,1,3-4H2/t5-,6+,7-,8-,9+,10+,11+,12+,13+,14-,15-,16-,17+,18-/m1/s1 504.17 BXGC0040838 n.a C6H8OS2 ZPRURHACUXSVGY-RCOVLWMOSA-N C=C[C@H]1C=CCS[S@@]1=O InChI=1S/C6H8OS2/c1-2-6-4-3-5-8-9(6)7/h2-4,6H,1,5H2/t6-,9-/m0/s1 160 BXGC0040839 Ardisimamilloside H C47H74O17 BVBFKNNWTVMZHT-KUZJUZMNSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H]([C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)C(=O)C[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC[C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H74O17/c1-22-29(51)32(54)35(57)39(60-22)64-36-33(55)30(52)24(18-48)61-40(36)62-25-19-58-38(34(56)31(25)53)63-28-9-10-43(5)26-8-11-47-27-17-42(4,20-49)12-14-46(27,21-59-47)15-13-45(47,7)44(26,6)16-23(50)37(43)41(28,2)3/h20,22,24-40,48,51-57H,8- 910.49 101248954 BXGC0040840 n.a C15H24O RKQDKXOBRXTSFS-MQTWWMRFSA-N C/C/1=C/CC[C@]2(C)O[C@H]2CC(/C=C/C1)(C)C InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8-/t13-,15-/m0/s1 220.18 BXGC0040841 n.a C18H14O8 WXKMOSCKAVOOGF-UHFFFAOYSA-N COc1cc(OC)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1O)C)C(=O)O InChI=1S/C18H14O8/c1-6-10(18(23)24)16(21)13-12(14(6)19)15(20)8-4-7(25-2)5-9(26-3)11(8)17(13)22/h4-5,19,21H,1-3H3,(H,23,24) 358.07 BXGC0040842 Moracin X C16H10O4 WWGOYNYKPSPHDA-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)occ1 InChI=1S/C16H10O4/c17-12-4-11(5-13(18)7-12)15-6-10-3-9-1-2-19-14(9)8-16(10)20-15/h1-8,17-18H 5-furo[3,2-f][1]benzofuran-2-ylbenzene-1,3-diol 266.06 46177529 50083073 CHEMBL3397404 BXGC0040843 Sapinmusaponin O C42H72O12 WTZRMMRIVFYQRE-WRRMIIHISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O12/c1-21(2)11-10-16-41(8,50)24-14-18-40(7)23(24)12-13-26-39(6)17-15-29(38(4,5)27(39)19-28(44)42(26,40)9)53-37-35(33(48)31(46)25(20-43)52-37)54-36-34(49)32(47)30(45)22(3)51-36/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,2 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxy 768.5 21607566 BXGC0040844 Isocalamendiol C15H26O2 AHNGXHRYFGQWSL-LJKOUDNXSA-N C=C1CCC2[C@](C1)(O)[C@@H](CC[C@@]2(C)O)C(C)C InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13?,14+,15+/m0/s1 (1R,4S,4aR)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol 238.19 5318522 BXGC0040845 n.a C19H38O5 PCVWTHIOXJUGMM-GOSISDBHSA-N OCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O InChI=1S/C19H38O5/c20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19(23)24-17-18(22)16-21/h18,20-22H,1-17H2/t18-/m1/s1 346.27 BXGC0040846 n.a C15H18O4 OWDVYMGWYSAHII-MRVPVSSYSA-N O=C1O[C@H](C)c2c(C1)c1CCC(Oc1cc2O)(C)C InChI=1S/C15H18O4/c1-8-14-10(6-13(17)18-8)9-4-5-15(2,3)19-12(9)7-11(14)16/h7-8,16H,4-6H2,1-3H3/t8-/m1/s1 262.12 BXGC0040847 Saikosaponin V C53H86O24 HAQBBSIYPWGQLX-UUGBQPGQSA-N OCC(C(C(CO[C@H]1O[C@H](COC(=O)[C@@]2(C)CC[C@]3(C(=C4C=CC5[C@@]([C@@]4(C[C@H]3O)C)(C)CCC3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C2)CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C53H86O24/c1-23-34(61)43(77-45-41(68)38(65)36(63)28(18-55)74-45)42(69)46(73-23)76-33-10-11-49(3)30(50(33,4)21-56)9-12-51(5)31(49)8-7-24-25-15-48(2,13-14-53(25,22-57)32(60)16-52(24,51)6)47(70)72-20-29-37(64)39(66)40(67)44(75-29)71-19-27(59)35(62)2 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxypentoxy)oxan-2-yl]methyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9- 1106.55 11968916 BXGC0040848 n.a C18H14O9 PCRAJVFKOKYPDU-UHFFFAOYSA-N COc1cc2c(=O)oc3c4c2c(c1OC)oc(=O)c4c(c(c3OC)OC)O InChI=1S/C18H14O9/c1-22-7-5-6-8-9-10(18(21)27-13(8)12(7)23-2)11(19)15(24-3)16(25-4)14(9)26-17(6)20/h5,19H,1-4H3 374.06 BXGC0040849 n.a C20H30O3 QKYXUSCKJQTICD-LYYGHALDSA-N O=CC1=C[C@@H](O[C@H](C1)O)[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3/t15-,16+,17-,18-,20+/m1/s1 318.22 BXGC0040850 artemisinine C15H22O5 BLUAFEHZUWYNDE-NNWCWBAJSA-N O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 282.15 68827 50088447 CHEMBL269671 BXGC0040851 D-gulonate C6H12O7 RGHNJXZEOKUKBD-KKQCNMDGSA-M OC[C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m1/s1 (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate 195.05 13767387 BXGC0040852 Scopoline C8H13NO2 MEGPURSNXMUDAE-IKTQEEBSSA-N CN1C2CC3CC1C([C@H]2O)O3 InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4?,5?,6?,7-,8?/m0/s1 155.09 443009 BXGC0040853 gulonic acid C6H12O7 RGHNJXZEOKUKBD-KKQCNMDGSA-N OC[C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m1/s1 (2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid 196.06 152304 BXGC0040854 methyl 8,13-epoxy-4,6-dihydroxy-3,4-secolabd-14-en-3-oate C21H36O5 RVQIZLRIVISTLI-QHMRTVNZSA-N COC(=O)CC[C@@]1(C)[C@@H]2CC[C@](O[C@@]2(C)C[C@H]([C@@H]1C(O)(C)C)O)(C)C=C InChI=1S/C21H36O5/c1-8-19(4)11-9-15-20(5,12-10-16(23)25-7)17(18(2,3)24)14(22)13-21(15,6)26-19/h8,14-15,17,22,24H,1,9-13H2,2-7H3/t14-,15+,17-,19+,20+,21+/m1/s1 methyl 3-[(2R,4aS,5S,6R,7R,8aS)-2-ethenyl-7-hydroxy-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]propanoate 368.26 641646 BXGC0040855 benzoylaconine C32H45NO10 DHJXZSFKLJCHLH-ZDVTZFLXSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21?,22+,23-,24-,25+,26-,27+,29+,30- 603.3 102004487 BXGC0040856 Torachrysone-8-O-beta-D-(6'-oxayl)-glucoside C22H24O12 DVKQFBNYDILOTK-FSFQXNNFSA-N COc1cc(O[C@@H]2O[C@H](COC(=O)C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)cc(c(c2O)C(=O)C)C InChI=1S/C22H24O12/c1-8-4-10-5-11(31-3)6-12(15(10)17(25)14(8)9(2)23)33-22-19(27)18(26)16(24)13(34-22)7-32-21(30)20(28)29/h4-6,13,16,18-19,22,24-27H,7H2,1-3H3,(H,28,29)/t13-,16-,18+,19-,22-/m1/s1 2-[[(2R,3S,4S,5R,6S)-6-(7-acetyl-8-hydroxy-3-methoxy-6-methylnaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetic acid 480.13 5321979 BXGC0040857 n.a C11H21N3O3 GBSCWVANWSJNOB-SFYZADRCSA-N OC(=O)[C@@H]([C@@H]1CNC(=N)N1)CCCC(O)(C)C InChI=1S/C11H21N3O3/c1-11(2,17)5-3-4-7(9(15)16)8-6-13-10(12)14-8/h7-8,17H,3-6H2,1-2H3,(H,15,16)(H3,12,13,14)/t7-,8+/m1/s1 (2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-6-hydroxy-6-methylheptanoic acid 243.16 71746629 CHEMBL2407424 BXGC0040858 n.a C11H19N3O2 WVCALCYXKSQZFA-BDAKNGLRSA-N OC(=O)[C@@H]([C@@H]1CNC(=N)N1)CCC=C(C)C InChI=1S/C11H19N3O2/c1-7(2)4-3-5-8(10(15)16)9-6-13-11(12)14-9/h4,8-9H,3,5-6H2,1-2H3,(H,15,16)(H3,12,13,14)/t8-,9+/m1/s1 (2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-6-methylhept-5-enoic acid 225.15 71746248 CHEMBL2407425 BXGC0040859 sesaminol C20H18O7 KQRXQIPRDKVZPW-ISZNXKAUSA-N Oc1cc2OCOc2cc1[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20+/m0/s1 6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-ol 370.11 94672 BXGC0040860 (R)-2,4-Diaminobutanoic acid C4H10N2O2 OGNSCSPNOLGXSM-GSVOUGTGSA-N N[C@@H](C(=O)O)CCN InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1 (2R)-2-amino-4-azaniumylbutanoate 118.07 638153 CHEMBL102493 BXGC0040861 n.a C21H36O4 PUAPJGQBSUWLAY-UBTJDZBVSA-N CO[C@]1(CC[C@@H](C)CC(=O)C/C(=C/CC[C@](/C=C/1)(C)O)/C)C(O)(C)C InChI=1S/C21H36O4/c1-16-8-7-10-20(5,24)12-13-21(25-6,19(3,4)23)11-9-17(2)15-18(22)14-16/h8,12-13,17,23-24H,7,9-11,14-15H2,1-6H3/b13-12+,16-8+/t17-,20+,21+/m1/s1 352.26 BXGC0040862 n.a C18H26O9 SGVIOKXMBPTKTD-MRRGJRPVSA-N OC[C@@H]1O[C@@H](OC/C=C/c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C18H26O9/c1-23-11-7-10(8-12(24-2)17(11)25-3)5-4-6-26-18-16(22)15(21)14(20)13(9-19)27-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14+,15+,16+,18+/m0/s1 386.16 BXGC0040863 n.a C47H76O17 CZSSCQGYTZXTSU-UEVJBRJTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H76O17/c1-42(2)14-16-47(41(57)58)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-40-37(64-39-35(56)33(54)31(52)26(20-49)61-39)36(24(50)21-59-40)63-38-34(55)32(53)30(51)25(19-48)60-38/h8,23-40,48-56H,9-21H2,1-7H3 912.51 BXGC0040864 n.a C34H66O3 JZUDUXZCXPTNNE-XIFFEERXSA-N CCCCCCCCCCCCCCCCCCCCCCCC(=CCCOC(=O)CCC[C@@H](O)C)C InChI=1S/C34H66O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32(2)28-26-31-37-34(36)30-25-29-33(3)35/h28,33,35H,4-27,29-31H2,1-3H3/t33-/m0/s1 522.5 BXGC0040865 heptyl propanoate C10H20O2 BGYICJVBGZQOCY-UHFFFAOYSA-N CCCCCCCOC(=O)CC InChI=1S/C10H20O2/c1-3-5-6-7-8-9-12-10(11)4-2/h3-9H2,1-2H3 heptyl propanoate 172.15 16670 BXGC0040866 Malassezialactic acid C20H18N2O3 RDMJEPLAAAUXIZ-LJQANCHMSA-N OC(=O)[C@@H](Cc1c([nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)O InChI=1S/C20H18N2O3/c23-19(20(24)25)10-15-14-6-2-4-8-17(14)22-18(15)9-12-11-21-16-7-3-1-5-13(12)16/h1-8,11,19,21-23H,9-10H2,(H,24,25)/t19-/m1/s1 (2R)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid 334.13 101746399 BXGC0040867 acteoside C29H36O15 FBSKJMQYURKNSU-FSIAKBNXSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C\c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4-/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 10258386 BXGC0040868 Dendronpholide G C23H36O7 AVJJAJDAJIWWOI-VSMZHHACSA-N COC(=O)C(=C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](O2)([C@H](CC[C@]2([C@H](C1)O2)C)OC(=O)C)C InChI=1S/C23H36O7/c1-14(20(25)27-6)16-7-10-21(3,26)17-8-11-22(4,29-17)18(28-15(2)24)9-12-23(5)19(13-16)30-23/h16-19,26H,1,7-13H2,2-6H3/t16-,17+,18+,19+,21-,22-,23+/m1/s1 424.25 44568404 CHEMBL519933 BXGC0040869 5,7,2',4'-tetrahydroxy-8,3'-di(gamma,gamma-dimethylallyl)-isoflavanone C25H28O6 FSHPJPOJLGCQOJ-GOSISDBHSA-N CC(=CCc1c(O)ccc(c1O)[C@H]1COc2c(C1=O)c(O)cc(c2CC=C(C)C)O)C InChI=1S/C25H28O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)29)18-12-31-25-17(8-6-14(3)4)20(27)11-21(28)22(25)24(18)30/h5-6,9-11,18,26-29H,7-8,12H2,1-4H3/t18-/m1/s1 424.19 134715140 BXGC0040870 fenipentol C11H16O OVGORFFCBUIFIA-UHFFFAOYSA-N CCCCC(c1ccccc1)O InChI=1S/C11H16O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3 1-phenylpentan-1-ol 164.12 3338 CHEMBL2104321 BXGC0040871 4-sec-Butylphenol C10H14O ZUTYZAFDFLLILI-UHFFFAOYSA-N CCC(c1ccc(cc1)O)C InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3 4-butan-2-ylphenol 150.1 7453 50410505 CHEMBL29398 BXGC0040872 n.a C32H52O2 IAPXYCMXNFXQLY-BMGZMXAFSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](CC1)C(C)C)C)C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20,22,24-27H,11-19H2,1-9H3/t22-,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1 468.4 BXGC0040873 n.a C16H16O3 RTKANAWSXVFFGP-UHFFFAOYSA-N COc1ccc(cc1)C=CCc1ccc(cc1O)O InChI=1S/C16H16O3/c1-19-15-9-5-12(6-10-15)3-2-4-13-7-8-14(17)11-16(13)18/h2-3,5-11,17-18H,4H2,1H3 256.11 BXGC0040874 n.a C35H54O6 RYXWJNUZKCVUBO-LLWNIPCCSA-N C[C@@H](CO[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C(=C/CCC1=CC[C@@H](CC1)C(=C)C)/C)CCCC1=CC[C@@H](CC1)C(=C)C InChI=1S/C35H54O6/c1-23(2)29-17-13-27(14-18-29)11-7-9-25(5)21-39-35-33(37)32(36)31(22-40-35)41-34(38)26(6)10-8-12-28-15-19-30(20-16-28)24(3)4/h10,13,15,25,29-33,35-37H,1,3,7-9,11-12,14,16-22H2,2,4-6H3/b26-10+/t25-,29+,30+,31+,32-,33+,35+/m1/s1 570.39 BXGC0040875 nigrumnin I C55H90O25 YYCFEJVBMMGRLX-ZOPCGVIKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@ InChI=1S/C55H90O25/c1-21-8-13-55(71-18-21)22(2)34-31(80-55)15-28-26-7-6-24-14-25(9-11-53(24,4)27(26)10-12-54(28,34)5)73-51-46(78-50-42(67)39(64)35(60)23(3)72-50)43(68)44(33(17-57)75-51)76-52-47(79-49-41(66)37(62)30(59)20-70-49)45(38(63)32(16-56)74-52)77-4 1150.58 10820113 BXGC0040876 2,7(14),10-bisabolatrien-1-ol-4-one C15H22O2 OCULPYOOSGFLRB-HIFRSBDPSA-N CC(=CCCC(=C)[C@H]1CC(=O)C(=C[C@@H]1O)C)C InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,13,15,17H,3,5,7,9H2,1-2,4H3/t13-,15+/m1/s1 (4S,5R)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one 234.16 52918088 BXGC0040877 euojaponine C C46H49NO17 HHFVGDDLOBPLQQ-MLVDEHRHSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]34[C@@]([C@@H]1OC(=O)C)(COC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@H]([C@@H]([C@]4(C)O)OC(=O)[C@H]([C@@H](c1c(C(=O)OC[C@]2(C)O3)cccn1)C)C)O InChI=1S/C46H49NO17/c1-23-24(2)39(52)62-36-33(51)37(63-41(54)29-17-12-9-13-18-29)45(22-57-25(3)48)38(60-27(5)50)34(59-26(4)49)31-35(61-40(53)28-15-10-8-11-16-28)46(45,44(36,7)56)64-43(31,6)21-58-42(55)30-19-14-20-47-32(23)30/h8-20,23-24,31,33-38,51,56H,21 887.3 44566781 CHEMBL509081 BXGC0040878 Sarmentosin epoxide C11H17NO8 MGWCXJDKHMCXRL-YMGPVYFXSA-N OC[C@H]1O[C@@H](OCC2OC2(CO)C#N)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H17NO8/c12-3-11(4-14)6(20-11)2-18-10-9(17)8(16)7(15)5(1-13)19-10/h5-10,13-17H,1-2,4H2/t5-,6?,7-,8+,9-,10-,11?/m1/s1 2-(hydroxymethyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxirane-2-carbonitrile 291.1 441472 BXGC0040879 Kaura-11-ene-7beta,16alpha,19-triol 7,19-diacetate C24H36O5 JUJCSASCNCKTOP-GONVZRJHSA-N CC(=O)O[C@H]1C[C@@H]2[C@](C)(CCC[C@]2([C@H]2[C@@]31C[C@H]([C@](C3)(C)O)C=C2)C)COC(=O)C InChI=1S/C24H36O5/c1-15(25)28-14-21(3)9-6-10-22(4)18-8-7-17-12-24(18,13-23(17,5)27)20(11-19(21)22)29-16(2)26/h7-8,17-20,27H,6,9-14H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24-/m1/s1 404.26 101480806 BXGC0040880 cyclopamine C27H41NO2 QASFUMOKHFSJGL-UHFFFAOYSA-N OC1CCC2(C(=CCC3C2CC2=C(C)C4(CCC32)OC2C(C4C)NCC(C2)C)C1)C InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3 3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol 411.31 4113848 CHEMBL2132004 BXGC0040881 Xylopine C18H17NO3 RFWCCZDSXIZJMF-AWEZNQCLSA-N COc1ccc2c(c1)C[C@H]1c3c2c2OCOc2cc3CCN1 InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m0/s1 295.12 44422616 CHEMBL227689 BXGC0040882 methyl jasmonate C13H20O3 GEWDNTWNSAZUDX-SNAWJCMRSA-N CC/C=C/CC1C(CCC1=O)CC(=O)OC InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+ methyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate 224.14 5367719 CHEMBL184827 BXGC0040883 n.a C12H18O4 ZUGWRISHBCSTOJ-SNVBAGLBSA-N CCCCCC(=O)OC[C@@H]1COC(=O)C1=C InChI=1S/C12H18O4/c1-3-4-5-6-11(13)15-7-10-8-16-12(14)9(10)2/h10H,2-8H2,1H3/t10-/m1/s1 226.12 BXGC0040884 n.a C15H24O KNXZVLCOUSPZJD-DHMWGJHJSA-N CC1(C)[C@H]2[C@@H]1[C@]1(C)C(=CCC[C@]1(C)O)CC2 InChI=1S/C15H24O/c1-13(2)11-8-7-10-6-5-9-14(3,16)15(10,4)12(11)13/h6,11-12,16H,5,7-9H2,1-4H3/t11-,12+,14+,15+/m1/s1 220.18 BXGC0040885 2-O-Acetyllycorine C18H19NO5 VDUHVXXNLXFPLR-WNRNVDISSA-N CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3 InChI=1S/C18H19NO5/c1-9(20)24-15-4-10-2-3-19-7-11-5-13-14(23-8-22-13)6-12(11)16(17(10)19)18(15)21/h4-6,15-18,21H,2-3,7-8H2,1H3/t15-,16-,17+,18+/m0/s1 329.13 25147570 CHEMBL516707 BXGC0040886 n.a C28H46O6 PPFRJNLKWADOTL-WOGJWQOOSA-N O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H](C(=C)C(C)C)O InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3/t16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 478.33 11038144 BXGC0040887 Amabiline C16H27NO4 LCGFFVMHSUIPAC-XKAGKQMDSA-N O[C@@H]1CCN2C1C(=CC2)COC(=C)[C@]([C@H](O)C)(C(C)C)O InChI=1S/C16H27NO4/c1-10(2)16(20,11(3)18)12(4)21-9-13-5-7-17-8-6-14(19)15(13)17/h5,10-11,14-15,18-20H,4,6-9H2,1-3H3/t11-,14-,15?,16-/m1/s1 (2R,3R)-4-[[(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxy]-3-propan-2-ylpent-4-ene-2,3-diol 297.19 6428028 BXGC0040888 deoxypodophyllotoxin C22H22O7 ZGLXUQQMLLIKAN-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2Cc2c1cc1OCOc1c2 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3 5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 398.14 2203 CHEMBL1736070 BXGC0040889 neomangiferin C25H28O16 VUWOVGXVRYBSGI-IRXABLMPSA-N OC[C@H]1O[C@@H](Oc2cc3c(cc2O)oc2c(c3=O)c(O)c(c(c2)O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1 1,3,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 584.14 6918448 BXGC0040890 CAESALMIN G C20H26O5 NSXNSJSUAMXKCX-QQUVXZFBSA-N O=C1O[C@@H]2[C@H]3[C@H]1c1ccoc1C[C@@H]3[C@@]1([C@](C2)(O)C(C)(C)CC[C@@H]1O)C InChI=1S/C20H26O5/c1-18(2)6-4-14(21)19(3)11-8-12-10(5-7-24-12)15-16(11)13(25-17(15)22)9-20(18,19)23/h5,7,11,13-16,21,23H,4,6,8-9H2,1-3H3/t11-,13-,14-,15+,16-,19-,20+/m0/s1 346.18 10936915 CHEMBL465832 BXGC0040891 n.a C21H21NO5 IQUGPRHKZNCHGC-HLAWJBBLSA-N CN1Cc2c3OCOc3ccc2[C@]2([C@@H]1c1cc3OCOc3cc1C[C@H]2O)C InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m1/s1 367.14 21768978 BXGC0040892 Apigenin bioside C26H28O13 UGZKXZGXGFWBLZ-TUAZENJXSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O InChI=1S/C26H28O13/c1-10-24(39-25-22(33)20(31)16(30)9-35-25)21(32)23(34)26(36-10)37-13-6-14(28)19-15(29)8-17(38-18(19)7-13)11-2-4-12(27)5-3-11/h2-8,10,16,20-28,30-34H,9H2,1H3/t10-,16+,20-,21-,22+,23+,24-,25-,26-/m0/s1 7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 548.15 11968740 BXGC0040893 n.a C15H26O2 RGIVMNUHSHEEPN-TUVASFSCSA-N CC(C1=C[C@@H]2[C@](CC1)(C)[C@H](O)CC[C@]2(C)O)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1 238.19 BXGC0040894 n.a C68H52O44 OCPDRBYOQBZYPM-SSRUQNKZSA-N O[C@@H]1[C@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4[C@@H](O[C@@H]([C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4)O)O)COC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4)O)O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3 InChI=1S/C68H52O44/c69-24-1-16(2-25(70)41(24)81)59(94)102-15-38-55(107-60(95)17-3-26(71)42(82)27(72)4-17)57(109-61(96)18-5-28(73)43(83)29(74)6-18)58(68(106-38)112-63(98)20-9-32(77)45(85)33(78)10-20)110-66(101)23-12-35(80)47(87)52(92)54(23)104-36-13-22-40( 1572.18 BXGC0040895 Nardokanshone A C32H34O7 OEMIDZJNDHSUOP-GUFAUONASA-N COc1cc(O)c(c2c1[C@H]1CC[C@H]([C@]3([C@]1(O2)C(=O)C(=O)[C@@H]1[C@H]3C1(C)C)C)C)C(=O)/C=C/c1ccc(cc1)OC InChI=1S/C32H34O7/c1-16-7-13-19-23-22(38-6)15-21(34)24(20(33)14-10-17-8-11-18(37-5)12-9-17)27(23)39-32(19)29(36)26(35)25-28(30(25,2)3)31(16,32)4/h8-12,14-16,19,25,28,34H,7,13H2,1-6H3/b14-10+/t16-,19-,25-,28+,31-,32-/m1/s1 530.23 71583359 BXGC0040896 leucoside C26H28O15 RXAXTTGJEMODPY-CJNLAGEVSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O15/c27-7-15-18(33)20(35)24(41-25-21(36)17(32)13(31)8-37-25)26(39-15)40-23-19(34)16-12(30)5-11(29)6-14(16)38-22(23)9-1-3-10(28)4-2-9/h1-6,13,15,17-18,20-21,24-33,35-36H,7-8H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 580.14 44566720 CHEMBL446574 BXGC0040897 Taxinine E C37H46O10 XBKVZMYBDASNNM-PZXUDRHCSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C([C@H](CC1C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C37H46O10/c1-20-28(47-30(42)16-15-26-13-11-10-12-14-26)17-18-37(9)32(20)33(44-23(4)39)27-19-29(43-22(3)38)21(2)31(36(27,7)8)34(45-24(5)40)35(37)46-25(6)41/h10-16,27-29,32-35H,1,17-19H2,2-9H3/b16-15+/t27?,28-,29-,32-,33+,34+,35-,37+/m0/s1 650.31 5321705 BXGC0040898 n.a C20H28O5 HDHVLYXLWIMGEO-HLXKJDNFSA-N O=C1OC[C@@H](C1)CC[C@]1(C)[C@H](C)[C@H](O)C[C@]23[C@@H]1CCC=C3C(=O)OC2 InChI=1S/C20H28O5/c1-12-15(21)9-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)7-6-13-8-17(22)24-10-13/h4,12-13,15-16,21H,3,5-11H2,1-2H3/t12-,13-,15-,16-,19-,20+/m1/s1 348.19 BXGC0040899 (-)-Pseudoephedrine C10H15NO KWGRBVOPPLSCSI-SCZZXKLOSA-N CN[C@@H]([C@@H](c1ccccc1)O)C InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m1/s1 (1R,2R)-2-(methylamino)-1-phenylpropan-1-ol 165.12 62946 CHEMBL2110905 BXGC0040900 n.a C10H8O5 JUVHLXCMFDJFQF-ZETCQYMHSA-N OC(=O)C[C@@H]1OC(=O)c2c1cccc2O InChI=1S/C10H8O5/c11-6-3-1-2-5-7(4-8(12)13)15-10(14)9(5)6/h1-3,7,11H,4H2,(H,12,13)/t7-/m0/s1 208.04 BXGC0040901 Sophoraflavonoloside C27H30O16 LKZDFKLGDGSGEO-FFFMXZAGSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27-/m1/s1 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 610.15 10371538 BXGC0040902 (1R,6R,7R)-3,7,10,10-tetramethyltricyclo(4.3.2.0(2,6))undec-2-ene C15H24 ANMYKTVFNJJBPX-UHFFFAOYSA-N CC1=C2C3CCC(C2(CC1)CC3(C)C)C InChI=1S/C15H24/c1-10-7-8-15-9-14(3,4)12(13(10)15)6-5-11(15)2/h11-12H,5-9H2,1-4H3 204.19 73797128 BXGC0040903 ethylene glycol monopropyl ether C5H12O2 YEYKMVJDLWJFOA-UHFFFAOYSA-N CCCOCCO InChI=1S/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3 2-propoxyethanol 104.08 17756 CHEMBL3189002 BXGC0040904 Sagittatoside A C33H40O15 COHHGQPQHHUMDG-WVQJJEIESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-24(39)30(28(46-29(17)21)15-6-8-16(43-4)9-7-15)47-33-31(26(41)22(37)14(3)44-33)48-32-27(42)25(40)23(38)20(12-34)45-32/h5-9,11,14,20,22-23,25-27,31-38,40-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,31+ 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 676.24 13916054 BXGC0040905 proglobeflowery acid C13H16O4 DWHDSRHHYMSXSP-UHFFFAOYSA-N COc1cc(cc(c1O)CC=C(C)C)C(=O)O InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(15)16)7-11(17-3)12(9)14/h4,6-7,14H,5H2,1-3H3,(H,15,16) 4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid 236.1 132759 BXGC0040906 oleoyl danshenxinkun A C36H48O5 GENQRBVLYJXZQU-QXMHVHEDSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C1=C(O)c2c(C(=O)C1=O)c1cccc(c1cc2)C)C InChI=1S/C36H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(37)41-25-27(3)32-34(38)30-24-23-28-26(2)20-19-21-29(28)33(30)36(40)35(32)39/h11-12,19-21,23-24,27,38H,4-10,13-18,22,25H2,1-3H3/b12-11- 2-(1-hydroxy-8-methyl-3,4-dioxophenanthren-2-yl)propyl (Z)-octadec-9-enoate 560.35 10415411 BXGC0040907 Lycoclavanin C30H48O5 RNXYWTBSHDUEBG-PITRBKBWSA-N OC[C@@]1(C)C(O)CC[C@]2(C1CC[C@@]1(C2CC[C@H]2C(=CC(=O)[C@@H]3C2(C)C[C@@H](O)[C@H](C3(C)C)O)C1)C)C InChI=1S/C30H48O5/c1-26(2)24-19(32)13-17-14-27(3)11-9-22-28(4,12-10-23(34)30(22,6)16-31)21(27)8-7-18(17)29(24,5)15-20(33)25(26)35/h13,18,20-25,31,33-35H,7-12,14-16H2,1-6H3/t18-,20+,21?,22?,23?,24-,25+,27-,28+,29?,30+/m0/s1 488.35 5319120 BXGC0040908 ACMC-20m0o7 C15H10O8 VQHQNIOOUSMPJO-UHFFFAOYSA-N Oc1cc(O)c(cc1c1cc(=O)c2c(o1)cc(c(c2O)O)O)O InChI=1S/C15H10O8/c16-6-2-8(18)7(17)1-5(6)11-3-9(19)13-12(23-11)4-10(20)14(21)15(13)22/h1-4,16-18,20-22H 5,6,7-trihydroxy-2-(2,4,5-trihydroxyphenyl)chromen-4-one 318.04 71331302 BXGC0040909 Schisphenone C23H28O8 PNXAJTMQLCCLIC-LBPRGKRZSA-N OCc1cc(OC)c(c(c1c1c(C[C@@H](C(=O)C)C)cc2c(c1OC)OCO2)OC)OC InChI=1S/C23H28O8/c1-12(13(2)25)7-14-8-17-21(31-11-30-17)23(29-6)18(14)19-15(10-24)9-16(26-3)20(27-4)22(19)28-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-/m0/s1 (3S)-4-[6-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]-7-methoxy-1,3-benzodioxol-5-yl]-3-methylbutan-2-one 432.18 73351982 CHEMBL2386338 BXGC0040910 melibiose C12H22O11 DLRVVLDZNNYCBX-LGHYCPABSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9+,10-,11+,12+/m1/s1 (2S,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 342.12 11724912 BXGC0040911 Digitoxigenin Gentiobioside C35H54O14 COIUWGNHAYDCDZ-NCZJMCBLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3/t17-,18+,19-,20+,21-,22-,23-,25 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthre 698.35 11479526 CHEMBL499216 BXGC0040912 12-O-Acetylpseurata B C22H32O6 ZQERZRVPBSVQTR-XTZNAQLUSA-N CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H](C([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C)O InChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)7-6-15(24)20(3,4)13(21)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14-,15+,16+,17+,19+,21+,22-/m0/s1 392.22 44179018 CHEMBL550304 BXGC0040913 2-Nitroethanol C2H5NO3 KIPMDPDAFINLIV-UHFFFAOYSA-N OCCN(=O)=O InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2 2-nitroethanol 91.03 12252 CHEMBL324774 BXGC0040914 saroaspidin B C25H32O8 XEWUKGNAGYTTTK-UHFFFAOYSA-N CCC(C(=O)c1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)c(c(c1O)C)O)C InChI=1S/C25H32O8/c1-8-11(4)18(27)15-20(29)12(5)19(28)13(21(15)30)9-14-22(31)16(17(26)10(2)3)24(33)25(6,7)23(14)32/h10-11,28-32H,8-9H2,1-7H3 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one 460.21 3082647 BXGC0040915 (-)-Moracin O C19H18O5 HMTMYIWMPJSCAZ-GOSISDBHSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)O[C@H](C1)C(O)(C)C InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/s1 5-[(6R)-6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro[3,2-f][1]benzofuran-2-yl]benzene-1,3-diol 326.12 42604718 50346796 CHEMBL1795432 BXGC0040916 (3aS)-1,5beta,8-Trimethyl-3aalpha,4,5,5abeta,6,9abeta-hexahydronaphtho[2,1-b]furan-2,7-dione C15H18O3 JCTYUEGJVULBEI-ROBVANNZSA-N C[C@@H]1C[C@@H]2OC(=O)C(=C2[C@@H]2[C@H]1CC(=O)C(=C2)C)C InChI=1S/C15H18O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,7,10-11,13H,5-6H2,1-3H3/t7-,10+,11+,13+/m1/s1 (3aS,5R,5aS,9aR)-1,5,8-trimethyl-3a,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-2,7-dione 246.13 25016668 CHEMBL506745 BXGC0040917 n.a C26H41NO5 GRAZPJAHYZSUQO-QCBHVGENSA-N CO[C@@H]1C[C@]2(OC)[C@@H]3[C@@H]([C@H]1C[C@@H]3[C@]13[C@@H]4[C@H]2C[C@H]1[C@](CN4CC)(C)CC[C@H]3OC)OC(=O)C InChI=1S/C26H41NO5/c1-7-27-13-24(3)9-8-20(30-5)26-16-10-15-18(29-4)12-25(31-6,17(23(26)27)11-19(24)26)21(16)22(15)32-14(2)28/h15-23H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25+,26-/m0/s1 447.3 BXGC0040918 p-mentha-2,8-dienol C10H16O FXVHTIGBZHVHOB-UHFFFAOYSA-N CC1CCC(C(=C1)O)C(=C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,8-9,11H,1,4-5H2,2-3H3 3-methyl-6-prop-1-en-2-ylcyclohexen-1-ol 152.12 564956 BXGC0040919 108906-52-1 C24H30O10 VWJUIKAXHJNYMV-UKMCQSRUSA-N OC[C@H]1O[C@@H](Oc2cc3CCc4c(c3cc2OC)c(OC)c(c(c4)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O10/c1-29-14-9-13-11(5-6-12-8-16(30-2)22(31-3)23(32-4)18(12)13)7-15(14)33-24-21(28)20(27)19(26)17(10-25)34-24/h7-9,17,19-21,24-28H,5-6,10H2,1-4H3/t17-,19-,20+,21-,24-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3,5,6,7-tetramethoxy-9,10-dihydrophenanthren-2-yl)oxy]oxane-3,4,5-triol 478.18 15690608 BXGC0040920 n.a C20H28O8 VKDMMOFAMUXTQZ-VLRRDGGXSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@H]([C@H]3O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13+,15+,17+,18-,19+,20+/m0/s1 (2S,3R)-3-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 396.18 46848577 BXGC0040921 Orthosiphol T C36H42O10 JSXWPPDJFPNHQS-KXWDHPLKSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(38)36(27,43)32(34)42)33(3,4)28(39)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1 [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6-acetyloxy-5-benzoyloxy-2-ethenyl-7,10,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 634.28 11082749 CHEMBL510297 BXGC0040922 Hedycaryol C15H26O SDMLCXJKAYFHQM-LIJSYYTGSA-N C/C/1=C/CC/C(=C\C[C@H](CC1)C(O)(C)C)/C InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6-,13-9-/t14-/m0/s1 2-[(1S,3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol 222.2 6432240 BXGC0040923 EUPALINILIDE B C20H24O6 HCGYMFPNEDDKQY-LSOVPSQHSA-N OC/C=C(/C(=O)O[C@@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@](C=C2)(C)O)\C InChI=1S/C20H24O6/c1-10(6-8-21)18(22)25-14-9-11(2)13-5-7-20(4,24)16(13)17-15(14)12(3)19(23)26-17/h5-7,13-17,21,24H,2-3,8-9H2,1,4H3/b10-6+/t13-,14+,15+,16-,17-,20+/m0/s1 [(3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate 360.16 11245337 CHEMBL463969 BXGC0040924 24-Methylene cycloartan-3beta,21-diol C31H52O2 FJXNINQGUTYPNE-DTMIVEEQSA-N OCC([C@H]1CCC2([C@]1(C)CC[C@@]13[C@H]2CCC2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CCC(=C)C(C)C InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(18-32)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22?,23-,24?,25+,26+,28-,29?,30-,31+/m1/s1 456.4 5319612 BXGC0040925 trans-scirpusin B C28H22O8 MTYSFTYBAMMIGE-MJECPWISSA-N Oc1cc(/C=C/c2ccc(c(c2)O)O)c2c(c1)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+/t27-,28+/m0/s1 4-[(E)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol 486.13 21633205 CHEMBL596359 BXGC0040926 rubianol-c C32H52O5 QIFUZQYPSMCPOR-CRBXCGNKSA-N CC(=O)OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C32H52O5/c1-18(2)21-15-23(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-37-19(3)33)22(34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,34-36H,10-17H2,1-8H3/t21-,22-,23+,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1 [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate 516.38 21629623 CHEMBL462905 BXGC0040927 glyceollin III C20H18O5 MIYTVBARXCVVHZ-RYGJVYDSSA-N CC(=C)[C@H]1Oc2c(C1)cc1c(c2)OC[C@@]2([C@H]1Oc1c2ccc(c1)O)O InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1 338.12 11954193 CHEMBL2229450 BXGC0040928 n.a C24H36O12 PGZZKJDOAOWIHI-XIFOQEBISA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CC)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H36O12/c1-5-7-11-8-13(31-3)22(14(9-11)32-4)36-24-21(30)19(28)17(26)15(35-24)10-33-23-20(29)18(27)16(25)12(6-2)34-23/h5,8-9,12,15-21,23-30H,1,6-7,10H2,2-4H3/t12-,15-,16-,17-,18+,19+,20-,21-,23-,24+/m1/s1 516.22 BXGC0040929 Carpesia lactone C15H20O3 FJKWKEZAHVWIOR-LCPIIMPGSA-N C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@H]([C@H]1[C@@H]2C(=CC1=O)C)C InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3/t7-,9+,10-,12+,13-,14-/m0/s1 (3R,3aS,6S,6aS,9aR,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione 248.14 10977807 BXGC0040930 n.a C29H28N4O UXVNNVWPICKMTE-JKCZZUPASA-N C/C=C\1/CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1c2cc(cc1)O)[nH]c1c3cccc1 InChI=1S/C29H28N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-9,11,15,18,27,31-32,34H,10,12-14,16H2,1H3/b17-2-/t18-,27-/m0/s1 448.23 10433813 CHEMBL523120 BXGC0040931 n.a C15H20O QCINNYOCRHJODG-MECSIWFOSA-N O=C/C(=C\CC[C@H](c1ccc(cc1)C)C)/C InChI=1S/C15H20O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-11,14H,4,6H2,1-3H3/b13-5-/t14-/m1/s1 216.15 BXGC0040932 Scoparin C22H22O11 YXHFXGHAELQJGK-PGPONNFDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 462.12 20055255 BXGC0040933 Clausenin C14H12O5 XFSINVCSJTYZGH-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2O)C(=O)CC(O1)(C)C InChI=1S/C14H12O5/c1-14(2)6-8(15)12-10(19-14)5-9-7(13(12)17)3-4-11(16)18-9/h3-5,17H,6H2,1-2H3 5-hydroxy-2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione 260.07 5315948 BXGC0040934 Boennin C19H12O8 UOWOBKCJCCNEOP-UHFFFAOYSA-N COc1ccc2c(c1Oc1c(O)cc(c3c1oc(=O)cc3)O)oc(=O)cc2 InChI=1S/C19H12O8/c1-24-13-5-2-9-3-6-14(22)25-16(9)19(13)27-18-12(21)8-11(20)10-4-7-15(23)26-17(10)18/h2-8,20-21H,1H3 5,7-dihydroxy-8-(7-methoxy-2-oxochromen-8-yl)oxychromen-2-one 368.05 15380215 BXGC0040935 kikkanol B C15H24O2 LDJXWXVSJIWCST-KCPJHIHWSA-N OCC1=CC[C@H]([C@]2(C1=C[C@@H](CC2)C(C)C)C)O InChI=1S/C15H24O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,8,10-11,14,16-17H,5-7,9H2,1-3H3/t11-,14-,15-/m1/s1 (1R,6S,8aR)-4-(hydroxymethyl)-8a-methyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-1-ol 236.18 10752315 BXGC0040936 Sid26657808 C16H12O5 HPSPCMSCDNHZJM-CHHVJCJISA-N COc1cc(ccc1O)/C=C/1\Oc2c(C1=O)ccc(c2)O InChI=1S/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3/b15-7- (2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one 284.07 16376440 69395 CHEMBL446827 BXGC0040937 n.a C31H54O2 GHYYPJMOIDQJRP-CFMDIQLFSA-N C=C(C(C)C)CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C InChI=1S/C31H54O2/c1-20(2)21(3)12-19-31(9,33)23-13-17-29(7)22(23)10-11-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h20,22-26,32-33H,3,10-19H2,1-2,4-9H3/t22-,23+,24+,25-,26+,28+,29-,30-,31+/m1/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 458.41 101863233 BXGC0040938 ciwujianoside D1 C55H88O22 SXLYHZXGNXAASM-VBSKCKADSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O InChI=1S/C55H88O22/c1-24-34(58)37(61)41(65)47(72-24)76-44-30(23-69-25(2)56)74-45(43(67)39(44)63)71-22-29-36(60)38(62)42(66)48(73-29)77-49(68)55-18-16-50(3,4)20-27(55)26-10-11-32-52(7)14-13-33(75-46-40(64)35(59)28(57)21-70-46)51(5,6)31(52)12-15-54(32,9)53( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R 1100.58 163951 BXGC0040939 dioscoreside C C53H88O22 IPXVHJDKAPENOM-RBZYLCDESA-N OCC1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3CC)OC(=C)[C@H](C[C@H](CO[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)C)OC)C)C2)C)C([C@H]([C@@H]1O[C@@H]1OC(C)[C@@H](C([C@H]1O)O)O)O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O InChI=1S/C53H88O22/c1-9-29-33(68-23(3)32(66-8)16-22(2)21-67-48-42(62)41(61)38(58)34(19-54)72-48)18-31-28-11-10-26-17-27(12-14-52(26,6)30(28)13-15-53(29,31)7)71-51-47(75-50-44(64)40(60)37(57)25(5)70-50)45(65)46(35(20-55)73-51)74-49-43(63)39(59)36(56)24(4)6 (2S,3R,5R)-2-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(3S,5R)-3-methoxy-5-methyl-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phe 1076.58 52931427 BXGC0040940 n.a C16H26O7 FOPFIQVPEVWICE-FGOXOWFVSA-N OC[C@H]1O[C@@H](OCC2=CC[C@@H](C[C@@H]2O)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O7/c1-8(2)9-3-4-10(11(18)5-9)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h4,9,11-21H,1,3,5-7H2,2H3/t9-,11-,12+,13+,14-,15+,16+/m0/s1 330.17 BXGC0040941 3beta-[2-O-[3-O-(3-O,4-O-Diacetyl-alpha-L-arabinopyranosyl)-alpha-L-rhamnopyranosyl]-alpha-L-arabinopyranosyloxy]-23-hydroxyoleana-12-ene-28-oic acid C50H78O18 YWTUZIXCNQDLDQ-MTMCHFOJSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C)O)O)O InChI=1S/C50H78O18/c1-24-34(55)39(67-41-36(57)38(65-26(3)53)30(22-62-41)64-25(2)52)37(58)42(63-24)68-40-35(56)29(54)21-61-43(40)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7 966.52 102316698 BXGC0040942 20(R)-Notoginsenoside R2 C41H70O13 FNIRVWPHRMMRQI-RFMRREALSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(h 770.48 16757287 BXGC0040943 Resibufogenin C24H32O4 ATLJNLYIJOCWJE-CYBVTDKJSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,20-,22+,23-,24-/m1/s1 384.23 122173140 BXGC0040944 PraerosideIII C20H24O10 QAUDHOGPLBDVAX-KTZZUYPUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)c3c(OC2(C)C)ccc2c3oc(=O)cc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-20(2)18(29-19-16(26)15(25)13(23)10(7-21)27-19)14(24)12-9(30-20)5-3-8-4-6-11(22)28-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1 (9S,10R)-10-hydroxy-8,8-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-f]chromen-2-one 424.14 23786429 BXGC0040945 Broussochalcone B C20H20O4 BLZGPHNVMRXDCB-UXBLZVDNSA-N CC(=CCc1cc(C(=O)/C=C/c2ccc(cc2)O)c(cc1O)O)C InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+ (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 324.14 6450879 CHEMBL464428 BXGC0040946 N-Demethylnicaustrine C42H52N2O11 MYTZQCJTTCFLHG-OOIXIFEWSA-N CN[C@@H](c1ccccc1)CC(=O)O[C@H]1CC[C@@]2([C@@H]([C@]31OC3)[C@H](OC(=O)C)[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)c2cccnc2)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C42H52N2O11/c1-23-31(51-24(2)45)19-29-35(52-25(3)46)37-41(7,17-16-32(42(37)22-50-42)54-33(48)20-30(43-8)27-13-10-9-11-14-27)38(55-39(49)28-15-12-18-44-21-28)36(53-26(4)47)34(23)40(29,5)6/h9-15,18,21,29-32,35-38,43H,16-17,19-20,22H2,1-8H3/t29-,30+ 760.36 5316522 BXGC0040947 Asperilin C15H20O3 GAUPAOVCTWBVKC-WPLOAARJSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)[C@H](O)CCC1=C InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13-,15-/m1/s1 (3aR,4aS,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 248.14 257274 CHEMBL272445 BXGC0040948 3-formamidosalicylic acid C8H7NO4 JKZOPKFAVINWRO-UHFFFAOYSA-N OC=Nc1cccc(c1O)C(=O)O InChI=1S/C8H7NO4/c10-4-9-6-3-1-2-5(7(6)11)8(12)13/h1-4,11H,(H,9,10)(H,12,13) 3-formamido-2-hydroxybenzoic acid 181.04 15409159 BXGC0040949 Hydroxyprogesterone Caproate C27H40O4 DOMWKUIIPQCAJU-LJHIYBGHSA-N CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate 428.29 169870 DB06789 70293 CHEMBL1200848 BXGC0040950 n.a C19H26O6 CUGAWYNVYRXBFW-OPSCYXNDSA-N CC1=CC(=O)[C@@H]([C@@]2([C@@H]1C[C@H](O)[C@]1([C@H]2[C@H](O)[C@@H]2[C@H]([C@H]1C(=O)O2)C)C)C)O InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,11-16,21-23H,6H2,1-4H3/t8-,9+,11-,12-,13+,14-,15-,16-,18+,19+/m0/s1 350.17 BXGC0040951 Baccharis principle B-1 C29H40O10 PYYBXMVTBWYBDY-NVYIPTEVSA-N O=C1OC[C@]23C[C@H](O)C(=C[C@H]2O[C@H]2[C@@]4([C@]3(C)[C@H](OC(=O)/C=C\C=C/C(OCC(C(C1)C)O)C(O)C)C2)CO4)C InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5-,8-6-/t17?,18?,19-,20?,21?,22+,23+,24+,27+,28+,29+/m0/s1 548.26 22524666 CHEMBL2003627 BXGC0040952 Dihydroresveratrol C14H14O3 HITJFUSPLYBJPE-UHFFFAOYSA-N Oc1ccc(cc1)CCc1cc(O)cc(c1)O InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol 230.09 185914 DB08466 RE2 50085531 CHEMBL111234 BXGC0040953 n.a C26H30N2O8 UXWPMOWGHBTSOM-BUDHWQAGSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)C(=O)N2C(C3)Cc3c(C2)[nH]c2c3cccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H30N2O8/c1-2-14-20-12(11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26)7-13-8-16-15-5-3-4-6-17(15)27-18(16)9-28(13)24(20)33/h2-6,11,13-14,19-23,25-27,29-32H,1,7-10H2/t13?,14-,19+,20-,21+,22-,23+,25+,26-/m1/s1 498.2 BXGC0040954 n-hexyloxy C6H12O TXDYVSBYMBLCOL-UHFFFAOYSA-N [O-]CCCCC[CH2+] InChI=1S/C6H12O/c1-2-3-4-5-6-7/h1-6H2 hexan-1-olate 100.09 53627517 BXGC0040955 6-Butyl-1,4-cycloheptadiene C11H18 IRKYSUMPMNRVDS-UHFFFAOYSA-N CCCCC1C=CCC=CC1 InChI=1S/C11H18/c1-2-3-8-11-9-6-4-5-7-10-11/h4,6-7,10-11H,2-3,5,8-9H2,1H3 6-butylcyclohepta-1,4-diene 150.14 556470 BXGC0040956 Subdaphnidine A C25H33NO5 AKKGRTXQCJCVRL-LELLFQNPSA-N COC(=O)[C@@H]1C[C@]23C4=C(CC[C@H]14)CC[C@H]1[C@]3(COC(=O)C)[C@H]3C[C@@H](C2=O)[C@H](C)CN3C1 InChI=1S/C25H33NO5/c1-13-10-26-11-16-6-4-15-5-7-17-19(23(29)30-3)9-24(21(15)17)22(28)18(13)8-20(26)25(16,24)12-31-14(2)27/h13,16-20H,4-12H2,1-3H3/t13-,16-,17-,18-,19-,20-,24+,25-/m1/s1 427.24 25212621 CHEMBL1078196 BXGC0040957 3,4,5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid C22H22O12 NEAWXAXVQDDFJL-UHFFFAOYSA-N COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(C(=O)O)C(C(C1O)O)O InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30) 3,4,5-trihydroxy-6-[[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid 478.11 74430295 BXGC0040958 Dithiin C4H4S2 RIYVKHUVXPAOPS-UHFFFAOYSA-N S1SC=CC=C1 InChI=1S/C4H4S2/c1-2-4-6-5-3-1/h1-4H dithiine 115.98 12044565 BXGC0040959 Hancinone C20H20O5 GGRIWHJBFXFKGS-CFGAKRJMSA-N C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-4-5-14-10-20(22-3)12(2)19(25-18(20)9-15(14)21)13-6-7-16-17(8-13)24-11-23-16/h4,6-10,12,19H,1,5,11H2,2-3H3/t12-,19+,20+/m1/s1 (2S,3R,3aS)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one 340.13 101370414 BXGC0040960 Crassocolide A C22H32O6 LOBTUTHTMBAWQV-RCJCYISHSA-N CC(=O)O[C@H]1/C(=C/CC/C(=C/CC[C@@]([C@H](C[C@H]2[C@H]1OC(=O)C2=C)O)(C)O)/C)/C InChI=1S/C22H32O6/c1-13-8-6-10-14(2)19(27-16(4)23)20-17(15(3)21(25)28-20)12-18(24)22(5,26)11-7-9-13/h9-10,17-20,24,26H,3,6-8,11-12H2,1-2,4-5H3/b13-9+,14-10+/t17-,18+,19+,20-,22-/m1/s1 [(3aR,5S,6R,9E,13E,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate 392.22 11995173 CHEMBL462803 BXGC0040961 Scutebarbatine B C33H35NO7 QSKVSBUCFQUTSW-IWSWVWQKSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1cccnc1)C InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-29(36)23-11-6-5-7-12-23)27(32(21,25)3)40-30(37)24-13-9-17-34-19-24/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1 [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate 557.24 16081678 CHEMBL3933122 BXGC0040962 isoplumericin C15H14O6 VFXXNAVZODKBIW-SIEBBUFOSA-N COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C\C)/[C@@H]1O2 InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11+,14-,15+/m1/s1 290.08 5281543 CHEMBL463014 BXGC0040963 Loniphenyruviridoside A C24H28O10 SCTDPJFVWAWKPB-JBKQMOEBSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H]2OC=C([C@@H](C2)C3)c2ccccc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O10/c25-8-17-19(26)20(27)21(28)24(33-17)34-23-18-13(15(10-32-23)22(29)30)6-12-7-16(18)31-9-14(12)11-4-2-1-3-5-11/h1-5,9-10,12-13,16-21,23-28H,6-8H2,(H,29,30)/t12-,13-,16-,17-,18+,19-,20+,21-,23+,24+/m1/s1 476.17 57395335 CHEMBL1928038 BXGC0040964 n.a C19H14NO4 YWSNRSAJIWHCDC-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)[C]2C=c3cc4OCOc4cc3=CN2CC1 InChI=1S/C19H14NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h3-8H,1-2,9-10H2 321.1 BXGC0040965 Parisaponin I C50H82O22 FAFUWLJMHOPRJO-SQHIPJLNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O InChI=1S/C50H82O22/c1-20(19-64-44-39(60)37(58)34(55)29(16-51)67-44)8-13-50(63)21(2)32-28(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(71-45-40(61)36(57)33(54)22(3)65-45)41(62)42(31(18-53)69-47)70-46-38(59)35(56)30(17-52)68-46/h 1034.53 102004850 BXGC0040966 Boschnaloside C16H24O8 MRIFZKMKTDPBHR-FBVCDRRNSA-N O=CC1=COC(C2C1CCC2C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7?,9?,10-,11?,12-,13+,14-,15?,16+/m1/s1 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde 344.15 10246890 BXGC0040967 Euonymusoside A C41H64O19 ZCXIIYVTUGFEIP-ZKKFGLNVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](C)O[C@H]([C@@H]([C@@H]3O)O)O[C@H]3C[C@@H](O)[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O19/c1-16-35(60-38-33(51)30(48)28(46)24(59-38)15-55-36-32(50)29(47)27(45)23(13-42)58-36)31(49)34(52)37(56-16)57-19-11-18-4-5-22-21(40(18,3)25(43)12-19)6-8-39(2)20(7-9-41(22,39)53)17-10-26(44)54-14-17/h10,16,18-25,27-38,42-43,45-53H,4-9,11-1 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4 860.4 101692684 BXGC0040968 n.a C23H40N2 ROMMFYOMFNJWDB-CHJWFZPASA-N CN[C@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC[C@]23[C@@H]1CC[C@@H]3[C@@H](N(C2)C)C)C InChI=1S/C23H40N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h15-21,24H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21+,22-,23-/m0/s1 344.32 BXGC0040969 n.a C31H44O6 MKDSBDQLSLPNOQ-ADTJVYGVSA-N COC(=O)[C@@]12CC[C@@]3([C@H](C1=CC(=O)[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C[C@]1(C[C@@H]3OC1=O)C)C InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22-,23+,27-,28+,29-,30+,31+/m0/s1 512.31 21669128 BXGC0040970 Undecene C11H22 JOHIXGUTSXXADV-HWKANZROSA-N CCCCCCCC/C=C/C InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3,5H,4,6-11H2,1-2H3/b5-3+ (E)-undec-2-ene 154.17 5364452 BXGC0040971 Cudraxanthone P C23H24O6 CKWIJWUDLMRXBF-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)c(cc1)OCC=C(C)C)(C)C InChI=1S/C23H24O6/c1-6-23(4,5)18-14(24)11-16-17(21(18)27)19(25)13-7-8-15(20(26)22(13)29-16)28-10-9-12(2)3/h6-9,11,24,26-27H,1,10H2,2-5H3 1,3,5-trihydroxy-6-(3-methylbut-2-enoxy)-2-(2-methylbut-3-en-2-yl)xanthen-9-one 396.16 10644437 CHEMBL4082013 BXGC0040972 Acetyl Aleuritolic Acid C32H50O4 UROPGAQBZGIPQC-VUHMTIHWSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24-,25-,29-,30+,31+,32+/m0/s1 (4aS,6aR,6bR,8aR,10S,12aR,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid 498.37 161616 CHEMBL439422 BXGC0040973 verticine C27H45NO3 IUKLSMSEHKDIIP-HGLVFKEXSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2C1(C)O)C InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27?/m0/s1 431.34 101297579 BXGC0040974 n.a C68H112O37 XICMIEMSNDPOLK-YNIVLLNHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C InChI=1S/C68H112O37/c1-23(20-91-59-49(84)45(80)41(76)33(16-69)96-59)8-13-68(90)24(2)38-32(105-68)15-30-28-7-6-26-14-27(9-11-66(26,4)29(28)10-12-67(30,38)5)95-65-58(104-62-51(86)44(79)39(74)25(3)94-62)53(88)55(36(19-72)99-65)102-64-54(89)57(43(78)35(18-71) 1520.69 BXGC0040975 2,3-Dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one C16H20O4 AYZIOXCAUZYPGY-UHFFFAOYSA-N CC1CC(=O)c2c(O1)c(CC=C(C)C)c(c(c2O)C)O InChI=1S/C16H20O4/c1-8(2)5-6-11-14(18)10(4)15(19)13-12(17)7-9(3)20-16(11)13/h5,9,18-19H,6-7H2,1-4H3 5,7-dihydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 276.14 5316705 BXGC0040976 3beta-(beta-D-Fucopyranosyloxy)urs-12-ene-27,28-dioic acid 27-(beta-D-glucopyranosyl) ester C42H66O14 QRVJUIRVDGCRAH-JSQXFSAFSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O14/c1-19-10-15-41(36(50)51)16-17-42(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,2 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro 794.45 44567012 CHEMBL507913 BXGC0040977 Taxumain A C30H44O13 OMNNVOMKNSVSDZ-CSVVPJOYSA-N CC(=O)OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](OC(=O)C)[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)O)C)O)C(O)(C)C)C)OC(=O)C InChI=1S/C30H44O13/c1-13-20(36)11-30(28(7,8)38)23(13)25(37)27(43-18(6)35)29(9)22(41-16(4)33)10-21(40-15(3)32)19(12-39-14(2)31)24(29)26(30)42-17(5)34/h19-22,24-27,36-38H,10-12H2,1-9H3/t19-,20+,21+,22+,24+,25-,26+,27+,29-,30+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,6,8,10-tetraacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate 612.28 5321723 BXGC0040978 n.a C34H30O15 MSKVJEAKVWAQTA-QCRXNAIWSA-N O=C(O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28+,32+,34- 678.16 BXGC0040979 dodeca-2Z,4E,10Z-trien-8-ynoic acid isobutylamide C16H23NO NFFPFDVUIWBNTI-GBEDUDKYSA-N C/C=C\C#CCC/C=C/C=C\C(=NCC(C)C)O InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-5,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4-,11-10+,13-12- (2Z,4E,10Z)-N-(2-methylpropyl)dodeca-2,4,10-trien-8-ynamide 245.18 5326171 CHEMBL456939 BXGC0040980 Isoagarotetrol C17H18O6 CWMIROLCTHMEEO-QRBDLBBESA-N OC1[C@H](O)[C@H](O)c2c([C@@H]1O)oc(cc2=O)CCc1ccccc1 InChI=1S/C17H18O6/c18-11-8-10(7-6-9-4-2-1-3-5-9)23-17-12(11)13(19)14(20)15(21)16(17)22/h1-5,8,13-16,19-22H,6-7H2/t13-,14-,15?,16-/m1/s1 (5R,6R,8R)-5,6,7,8-tetrahydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one 318.11 5320522 BXGC0040981 allapinin C32H44N2O8 NWBWCXBPKTTZNQ-NJWGBOGUSA-N CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@@]1(O)CC([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23-,24+,25+,26?,27+,29-,30+,31+, 584.31 6917827 BXGC0040982 n.a C32H46O16 POUGEQYQLBGWLB-OASHSOORSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)[C@H]([C@@H]([C@@H]2O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H46O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,12-16,18-26,28,33,35-40H,7-10H2,1-5H3/t12-,13-,14+,15+,16+,18-,19+,20-,21+,22+, 686.28 11250992 BXGC0040983 6 beta-galactinol C12H22O11 VCWMRQDBPZKXKG-NMBIUZAPSA-N OC[C@H]1O[C@H](OC2[C@H](O)[C@H](O)C([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7-,8-,9+,10-,11?,12-/m1/s1 (1R,2R,4R,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol 342.12 25202439 BXGC0040984 BETA-CADINENE C15H24 USDOQCCMRDNVAH-KKUMJFAQSA-N CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene 204.19 10657 CHEMBL3120653 BXGC0040985 Ligustaloside B C26H34O12 JNXGQXOXYBQOBB-AHCRIMDASA-N O=CCC1[C@@H](CC=C([C@H]1CC(=O)OCCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H34O12/c1-35-25(34)17-6-7-19(37-26-24(33)23(32)22(31)20(13-28)38-26)16(8-10-27)18(17)12-21(30)36-11-9-14-2-4-15(29)5-3-14/h2-6,10,16,18-20,22-24,26,28-29,31-33H,7-9,11-13H2,1H3/t16?,18-,19+,20+,22+,23-,24+,26+/m0/s1 methyl (4R,6S)-6-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-oxoethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate 538.21 100942528 BXGC0040986 majonoside-R2 C41H70O14 UGMDQWNVJMIQKD-NYBGOPDESA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)C(O)CC4)C)C[C@@H]([C@@H]2[C@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,24+,25?,26 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(5R,6R,8S,9R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-di 786.48 24838365 BXGC0040987 n.a C19H26O7 KBBRVTNGCNCUCX-GQNDLGOXSA-N O[C@@H]1[C@H](C)[C@@H]2C(=O)O[C@H]3[C@@]2([C@@H]([C@H]1O)[C@@]1(C)[C@H](O)C(=O)C=C([C@H]1[C@H]3O)C)C InChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9+,10-,11-,12-,13+,14+,15-,16-,18+,19+/m1/s1 366.17 BXGC0040988 (+)-Matteucen A C15H12O5 ODFZMLIDHRHATG-KGLIPLIRSA-N Oc1cc(O)c2c(c1)[C@@H](O)[C@@H](OC2=O)c1ccccc1 InChI=1S/C15H12O5/c16-9-6-10-12(11(17)7-9)15(19)20-14(13(10)18)8-4-2-1-3-5-8/h1-7,13-14,16-18H/t13-,14+/m1/s1 (3S,4R)-4,6,8-trihydroxy-3-phenyl-3,4-dihydroisochromen-1-one 272.07 49871293 BXGC0040989 Lonchocarpin C20H18O3 UEXPKLJRGIWQBF-CSKARUKUSA-N O=C(c1ccc2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1 InChI=1S/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3/b10-8+ (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one 306.13 6283743 CHEMBL457644 BXGC0040990 Gomisin E C28H34O9 MLGBLGQFPHASJN-CMHZAAPWSA-N COc1c(OC)cc2c(c1OC)c1c3C[C@@H]([C@@H](C2OC(=O)[C@]([C@@H](COc1c1c(c3)OCO1)C)(C)O)C)C InChI=1S/C28H34O9/c1-13-8-16-9-19-24(36-12-35-19)26-20(16)21-17(10-18(31-5)23(32-6)25(21)33-7)22(15(13)3)37-27(29)28(4,30)14(2)11-34-26/h9-10,13-15,22,30H,8,11-12H2,1-7H3/t13-,14+,15-,22?,28+/m0/s1 514.22 10436511 BXGC0040991 gagaminine C36H43NO8 CQLUYSHACKIUHL-LNRKSMJRSA-N O=C(O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@@](O)(CC2)[C@@H](OC(=O)c1cccnc1)C)O)O)O)/C=C/c1ccccc1 InChI=1S/C36H43NO8/c1-23(44-31(40)25-10-7-19-37-22-25)34(41)17-18-36(43)33(34,3)29(45-30(39)12-11-24-8-5-4-6-9-24)21-28-32(2)15-14-27(38)20-26(32)13-16-35(28,36)42/h4-13,19,22-23,27-29,38,41-43H,14-18,20-21H2,1-3H3/b12-11+/t23-,27-,28+,29+,32-,33+,34+,35- [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate 617.3 44575627 CHEMBL447929 BXGC0040992 n.a C20H18O7 NYJDPARBGPGZBE-WYRIXSBYSA-N C[C@@H]([C@@H](c1ccc2c(c1)OCO2)OC(=O)c1ccc2c(c1)OCO2)C(=O)C InChI=1S/C20H18O7/c1-11(12(2)21)19(13-3-5-15-17(7-13)25-9-23-15)27-20(22)14-4-6-16-18(8-14)26-10-24-16/h3-8,11,19H,9-10H2,1-2H3/t11-,19+/m1/s1 370.11 BXGC0040993 Epidiosgenin C27H42O3 WQLVFSAGQJTQCK-RFKRAQKKSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@H](C3)O)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 414.31 12304506 BXGC0040994 n.a C30H42O10 BIHOBYFKUYIWQN-JFKKXPTOSA-N C/C=C(\C(=O)O[C@H]1[C@H](C(=C)[C@H](C[C@@H]2OC2(C)C)OC(=O)/C(=C\C)/C)[C@@H](O)[C@H]([C@](C1=O)(C)O)OC(=O)/C(=C\C)/C)/C InChI=1S/C30H42O10/c1-11-15(4)26(33)37-19(14-20-29(8,9)40-20)18(7)21-22(31)25(39-28(35)17(6)13-3)30(10,36)24(32)23(21)38-27(34)16(5)12-2/h11-13,19-23,25,31,36H,7,14H2,1-6,8-10H3/b15-11-,16-12-,17-13-/t19-,20-,21+,22+,23-,25+,30+/m0/s1 562.28 BXGC0040995 Vina-ginsenoside R6 C47H80O19 MGROSLQKCJXSBT-YZKHNDBMSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@H]3C[C@]4(C)[C@@H]([C@@]5([C@@H]3C(C)(C)[C@@H](O)CC5)C)C[C@H]([C@H]3[C@@]4(C)CC[C@@H]3[C@]3(C)CC[C@H](O3)C(O)(C)C)O)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(49)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-23(38(42)44)62-41-37(65-40-35(57)30(52)22(50)18-60-40)34(56)32(54)25(64-41)19-61-39-36(58)33(55)31(53)24(17-48)63-39/h20-41,48-59H,9-19H2,1 (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy] 948.53 44592857 CHEMBL449140 BXGC0040996 pakistanamine C38H42N2O6 IAFYZOROUCWFHK-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN(C2Cc1ccc(cc1)OC1=CC2(C=CC1=O)CC1c3c2c(OC)c(OC)cc3CCN1C)C InChI=1S/C38H42N2O6/c1-39-15-12-24-18-31(42-3)32(43-4)20-27(24)28(39)17-23-7-9-26(10-8-23)46-34-22-38(14-11-30(34)41)21-29-35-25(13-16-40(29)2)19-33(44-5)37(45-6)36(35)38/h7-11,14,18-20,22,28-29H,12-13,15-17,21H2,1-6H3 622.3 193238 BXGC0040997 n.a C15H26O3 JNTOHIOAISZSEJ-VYUINMPDSA-N CC([C@]12CC[C@@](O1)(C)C1C([C@@H]2O)[C@@](C)(O)CC1)C InChI=1S/C15H26O3/c1-9(2)15-8-7-14(4,18-15)10-5-6-13(3,17)11(10)12(15)16/h9-12,16-17H,5-8H2,1-4H3/t10?,11?,12-,13-,14-,15-/m0/s1 254.19 10445038 BXGC0040998 dihydrocodeine C18H23NO3 RBOXVHNMENFORY-UHFFFAOYSA-N COc1ccc2c3c1OC1C43CCN(C(C2)C4CCC1O)C InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3 9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 301.17 3063 BXGC0040999 n.a C21H22O11 ZOZXCTSYNLVRKO-OTHOSUPWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2Oc3cc(O)cc(c3C(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17-25,27-29H,7H2/t13-,15-,17+,18+,19-,20+,21-/m1/s1 450.12 BXGC0041000 ybenzoate) C41H28O28 GLTPIQXHYZOBOI-QZSYJIDJSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(=O)[C@]4(C([C@@H]3c3c(C(=O)O[C@@H]5[C@H]1OC(=O)c1cc(O)c(c6c1[C@@H]1C(=CC(=O)[C@](O6)(C1(O)O)O)C(=O)O[C@H]25)O)cc(O)c(c3O4)O)(O)O)O InChI=1S/C41H28O28/c42-13-1-8(2-14(43)24(13)48)32(51)67-37-31-30-27(64-36(55)12-6-19(47)41(61)39(58,59)23(12)21-10(35(54)66-31)4-16(45)26(50)29(21)69-41)17(63-37)7-62-33(52)11-5-18(46)40(60)38(56,57)22(11)20-9(34(53)65-30)3-15(44)25(49)28(20)68-40/h1-6,17 968.08 10350951 BXGC0041001 Madecassic Acid C30H48O6 PRAUVHZJPXOEIF-AOLYGAPISA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 504.35 73412 50244879 CHEMBL481854 BXGC0041002 8Alpha-Angeloxy-14,15-Dihydroxy-3(4),11(13)-Germacradien-6,12-Olide C20H28O6 OOKRHFBXNRLUNX-XBGVIYRFSA-N OC[C@@H]1CC/C=C(/CO)\C[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C\C)/C)C(=C)C(=O)O2 InChI=1S/C20H28O6/c1-4-12(2)19(23)25-16-8-14(10-21)6-5-7-15(11-22)9-17-18(16)13(3)20(24)26-17/h4,7,14,16-18,21-22H,3,5-6,8-11H2,1-2H3/b12-4-,15-7+/t14-,16-,17-,18-/m1/s1 [(3aR,4R,6R,9E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate 364.19 44421658 CHEMBL389917 BXGC0041003 2,8-dihydroxy-7-methoxy-3,9-diundecyl-dibenzofuran-1,4-dione C35H52O6 YRXAZIXHMJZERG-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)oc1c2c(CCCCCCCCCCC)c(c(c1)OC)O InChI=1S/C35H52O6/c1-4-6-8-10-12-14-16-18-20-22-25-29-27(24-28(40-3)31(25)36)41-35-30(29)34(39)32(37)26(33(35)38)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3 2,8-dihydroxy-7-methoxy-3,9-di(undecyl)dibenzofuran-1,4-dione 568.38 11353604 CHEMBL481464 BXGC0041004 2-(2,3-dimethylcyclopentyl)propan-1-ol C10H20O OWKCKKNIZCLWKT-UHFFFAOYSA-N OCC(C1CCC(C1C)C)C InChI=1S/C10H20O/c1-7-4-5-10(9(7)3)8(2)6-11/h7-11H,4-6H2,1-3H3 2-(2,3-dimethylcyclopentyl)propan-1-ol 156.15 549899 BXGC0041005 5-Hydroxynoracronycine C19H17NO4 JZQDCDLYNFZBIG-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)c(O)ccc1 InChI=1S/C19H17NO4/c1-19(2)8-7-10-14(24-19)9-13(22)15-17(10)20(3)16-11(18(15)23)5-4-6-12(16)21/h4-9,21-22H,1-3H3 6,11-dihydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one 323.12 5378702 50336483 CHEMBL447169 BXGC0041006 Cussoracoside D C31H48O12 PKBUZKXTOSRKKX-AYWIEFGHSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC(=O)[C@@]2(C)CCC[C@@]3([C@@H]2CC[C@@]24[C@H]3C[C@H]([C@H](C4)C(=C)C2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H48O12/c1-15-10-30-8-5-19-28(2,20(30)9-17(33)16(15)11-30)6-4-7-29(19,3)27(38)43-25-23(36)22(35)21(34)18(42-25)12-40-26-24(37)31(39,13-32)14-41-26/h16-26,32-37,39H,1,4-14H2,2-3H3/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,28-,29+,30-,31-/m1/s 612.31 10974116 BXGC0041007 ANWUWEIZIC ACID C30H48O3 KGELVXQPIUKGCO-KTPSIFDASA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,24+,25-,28-,29-,30+/m1/s1 (Z,6R)-6-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid 456.36 14104879 BXGC0041008 3beta-(2-O,4-O-Di-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy)-21-methoxypregna-5,16-diene-20-one C40H62O16 VDNGQXUEDLDBAA-SWFCRFJGSA-N COCC(=O)C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C40H62O16/c1-17-27(43)29(45)31(47)36(51-17)55-34-26(15-41)54-38(35(33(34)49)56-37-32(48)30(46)28(44)18(2)52-37)53-20-10-12-39(3)19(14-20)6-7-21-22-8-9-24(25(42)16-50-5)40(22,4)13-11-23(21)39/h6,9,17-18,20-23,26-38,41,43-49H,7-8,10-16H2,1-5H3/t17- 1-[(3S,8R,9S,10R,13S,14S)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methoxyethanone 798.4 10865670 BXGC0041009 29-methylisofucosterol C30H50O LVMOSMRIAUDGQC-OJMNJZCNSA-N CCC=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C30H50O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,11,20-21,24-28,31H,7,9-10,12-19H2,1-6H3/t21-,24+,25+,26-,27+,28+,29+,30-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-propan-2-yloct-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 193212 BXGC0041010 1-Cinnamoylpiperidine C14H17NO KNOXUMZPTHELAO-UHFFFAOYSA-N O=C(N1CCCCC1)C=Cc1ccccc1 InChI=1S/C14H17NO/c16-14(15-11-5-2-6-12-15)10-9-13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2 3-phenyl-1-piperidin-1-ylprop-2-en-1-one 215.13 223147 CHEMBL1703375 BXGC0041011 5-(11'(S)-Hydroxy-8'-Heptadecaenyl)Resorcinol C23H38O3 QKJHTDPOTJRZOH-DGDFFNOKSA-N CCCCCC[C@@H](C/C=C\CCCCCCCc1cc(O)cc(c1)O)O InChI=1S/C23H38O3/c1-2-3-4-12-15-21(24)16-13-10-8-6-5-7-9-11-14-20-17-22(25)19-23(26)18-20/h10,13,17-19,21,24-26H,2-9,11-12,14-16H2,1H3/b13-10-/t21-/m0/s1 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol 362.28 23626633 CHEMBL253132 BXGC0041012 1H-Pyridin-4-One C5H5NO GCNTZFIIOFTKIY-UHFFFAOYSA-N O=c1cc[nH]cc1 InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) 1H-pyridin-4-one 95.04 12290 CQG CHEMBL237459 BXGC0041013 ethyl alpha-D-fructofuranoside C8H16O6 KQQFKZUGBOQKLW-NGJRWZKOSA-N CCO[C@@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO InChI=1S/C8H16O6/c1-2-13-8(4-10)7(12)6(11)5(3-9)14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1 (2S,3S,4S,5R)-2-ethoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol 208.09 133590 BXGC0041014 Tuberosine B C10H11NO3 XMBFPFCDVMKUIN-UHFFFAOYSA-N OC(=O)C1(O)CCNc2c1cccc2 InChI=1S/C10H11NO3/c12-9(13)10(14)5-6-11-8-4-2-1-3-7(8)10/h1-4,11,14H,5-6H2,(H,12,13) 4-hydroxy-2,3-dihydro-1H-quinoline-4-carboxylic acid 193.07 5322167 BXGC0041015 Nimbolin A C39H46O8 GQNAMBZGINRMBH-NTCAYCPXSA-N O=C(OC1C2OCC3(C2C(C2C1(C)C1=CCC(C1(CC2)C)c1cocc1)(C)C(CC3OC(=O)C)OC(=O)C)C)/C=C/c1ccccc1 InChI=1S/C39H46O8/c1-23(40)45-30-20-31(46-24(2)41)39(6)29-16-18-36(3)27(26-17-19-43-21-26)13-14-28(36)38(29,5)35(33-34(39)37(30,4)22-44-33)47-32(42)15-12-25-10-8-7-9-11-25/h7-12,14-15,17,19,21,27,29-31,33-35H,13,16,18,20,22H2,1-6H3/b15-12+ 642.32 6443004 BXGC0041016 n.a C15H26O2 WJHRAVIQWFQMKF-UMVBOHGHSA-N CC1=CC[C@H](CC1)[C@@]1(C)CC[C@H](C(O1)(C)C)O InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13-,15-/m1/s1 238.19 BXGC0041017 n.a C9H16O2S2 BWCBRBXZARMWOF-WLCRQAFUSA-N C=CC[C@@H]1[C@H](C)[C@@H]([C@H]([S@]1=O)SO)C InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4,6-10H,1,5H2,2-3H3/t6-,7+,8-,9+,13+/m1/s1 220.06 BXGC0041018 Saxitoxin C10H17N7O4 RPQXVSUAYFXFJA-HGRQIUPRSA-N N=C1N[C@@H]2[C@]3(N1)N(CCC3(O)O)C(=N)N[C@H]2COC(=N)O InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1 [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate 299.13 56947150 9SL 190233 CHEMBL501134 BXGC0041019 yadanziolide C C20H26O9 JBDMZGKDLMGOFR-CABQPPGUSA-N CC1=CC(=O)[C@@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@H](O)[C@@H]([C@]3(OC4)C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13-,14-,15-,17-,18+,19+,20+/m0/s1 410.16 10409280 BXGC0041020 methyl tetradecanoate C15H30O2 ZAZKJZBWRNNLDS-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OC InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3 methyl tetradecanoate 242.22 31284 CHEMBL207549 BXGC0041021 Quercetin 3,7-Dimethyl Ether C17H14O8 WGWGXVOAFMLMJZ-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)O)O)c(c(=O)c2c(c1O)O)OC InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one 346.07 148856 50412278 CHEMBL485677 BXGC0041022 n.a C16H13O7 STGXVBFMSMNRNI-UHFFFAOYSA-N COC1=C(O[C]2C(=C(O)C=C(C2)O)C1=O)c1ccc(c(c1)O)O InChI=1S/C16H13O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-5,17-20H,6H2,1H3 318.07 BXGC0041023 n.a C19H24O3 MMRIWXRWXAPEDX-BTSLHJDJSA-N C=CCCCCC/C=C\[C@H](OC(=O)C)C#CC#C[C@H](C=C)O InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,18-19,21H,1-2,6-10H2,3H3/b15-11-/t18-,19-/m0/s1 [(3S,8S,9Z)-3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl] acetate 300.17 BXGC0041024 Sapimukoside I C54H88O20 TVDBDONOCYLDQG-CJZOBJJFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@@]3([C@]2(C)CC[C@H]3[C@@H]2C[C@@H](O[C@@H]2OC)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O) InChI=1S/C54H88O20/c1-23(2)19-26-20-27(46(65-10)69-26)28-13-17-54(9)30-11-12-33-51(5,6)34(15-16-52(33,7)29(30)14-18-53(28,54)8)71-50-45(44(38(60)32(21-55)70-50)73-48-41(63)39(61)35(57)24(3)67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-6 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3 1056.59 101412377 BXGC0041025 n.a C20H24O6 VQIKMKPDMSGMTM-ZKYMSZQWSA-N OOC(/C=C/[C@H](/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/C)O)(C)C InChI=1S/C20H24O6/c1-13(15(21)8-10-20(3,4)26-23)9-11-24-17-12-18(22)25-16-7-5-6-14(2)19(16)17/h5-10,12,15,21,23H,11H2,1-4H3/b10-8+,13-9+/t15-/m1/s1 360.16 BXGC0041026 9-oxononanoic acid C9H16O3 WLGDDELKYAWBBL-UHFFFAOYSA-N O=CCCCCCCCC(=O)O InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12) 9-oxononanoic acid 172.11 75704 BXGC0041027 oxalicine B C30H33NO7 GADSICAILMLRQB-GVRUMSNVSA-N O=C1CC[C@]2(CO1)[C@H]1CC=C([C@@]3([C@]1(C)CC[C@@]2(O)C(=C)C)Oc1c([C@@H]3O)c(=O)oc(c1)c1cccnc1)C InChI=1S/C30H33NO7/c1-17(2)29(35)12-11-27(4)22(28(29)10-9-23(32)36-16-28)8-7-18(3)30(27)25(33)24-21(38-30)14-20(37-26(24)34)19-6-5-13-31-15-19/h5-7,13-15,22,25,33,35H,1,8-12,16H2,2-4H3/t22-,25-,27+,28-,29+,30+/m0/s1 519.23 21593946 CHEMBL474673 BXGC0041028 crychine C19H17NO4 PGINMPJZCWDQNT-HUUCEWRRSA-N CN1[C@@H]2Cc3c([C@H]1Cc1c2cc2OCOc2c1)cc1c(c3)OCO1 InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3/t14-,15-/m1/s1 323.12 193382 BXGC0041029 6'-Malonyl Ononin C25H24O12 RDTAGQKYPGLCBK-GOZZSVHWSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid 516.13 23724663 CHEMBL3426808 BXGC0041030 (all-E) phytoene C40H64 YVLPJIGOMTXXLP-KEKOKYSKSA-N C/C(=C\C=C\C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ (6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene 544.5 5280784 CHEMBL1988265 BXGC0041031 Flavonoid IX C26H28O14 AIFCZWIWPNQODF-QAHRQGEWSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O InChI=1S/C26H28O14/c1-9-24(40-25-22(34)20(32)16(31)8-36-25)21(33)23(35)26(37-9)38-11-5-14(29)19-15(30)7-17(39-18(19)6-11)10-2-3-12(27)13(28)4-10/h2-7,9,16,20-29,31-35H,8H2,1H3/t9-,16+,20-,21-,22+,23+,24-,25+,26-/m0/s1 7-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one 564.15 5317358 BXGC0041032 Rotiorine C23H24O5 CJMOMVNHRUTOJX-WCUWGRSFSA-N CC[C@@H](/C=C(/C=C/C1=CC2=CC3=C(C(=O)C)C(=O)O[C@@]3(C(=O)C2=CO1)C)\C)C InChI=1S/C23H24O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19-20(15(4)24)22(26)28-23(19,5)21(25)18(16)12-27-17/h7-13H,6H2,1-5H3/b8-7+,14-9+/t13-,23-/m0/s1 (9aS)-3-acetyl-6-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-9a-methylfuro[3,2-g]isochromene-2,9-dione 380.16 90470745 BXGC0041033 Arundanine C24H30N4O CMWJUTZFSDKTAV-UHFFFAOYSA-N CN(CCc1cn(c2c1cccc2)c1c(O)ccc2c1c(CCN(C)C)c[nH]2)C InChI=1S/C24H30N4O/c1-26(2)13-11-17-15-25-20-9-10-22(29)24(23(17)20)28-16-18(12-14-27(3)4)19-7-5-6-8-21(19)28/h5-10,15-16,25,29H,11-14H2,1-4H3 3-[2-(dimethylamino)ethyl]-4-[3-[2-(dimethylamino)ethyl]indol-1-yl]-1H-indol-5-ol 390.24 12972759 BXGC0041034 isoescin Ia C55H86O24 YOSIWGSGLDDTHJ-IVKVKCDBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([ InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(6 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hyd 1130.55 6476032 CHEMBL500473 BXGC0041035 n.a C20H22O11 HGBYNWRYZOUPGR-RACLHMPKSA-N COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O InChI=1S/C20H22O11/c1-9(21)27-8-15-17(24)19(28-10(2)22)18(25)20(31-15)30-14-7-12-11(6-13(14)26-3)4-5-16(23)29-12/h4-7,15,17-20,24-25H,8H2,1-3H3/t15-,17-,18-,19+,20-/m1/s1 [(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate 438.12 21636120 BXGC0041036 (3R)-3beta-(1,3-Benzodioxole-5-yl)-4beta-[2-(1,3-benzodioxole-5-yl)ethenyl]-5alpha,6beta-bis(piperidinocarbonyl)-1-cyclohexene C34H38N2O6 ZUHSRZLUGOUPFT-CSOUCCRTSA-N O=C([C@@H]1[C@H](C=C[C@H]([C@H]1/C=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)C(=O)N1CCCCC1)N1CCCCC1 InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)26(32(27)34(38)36-17-5-2-6-18-36)10-7-23-8-13-28-30(19-23)41-21-39-28/h7-14,19-20,25-27,32H,1-6,15-18,21-22H2/b10-7+/t25-,26+,27-,32-/m0/s1 [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone 570.27 10438004 BXGC0041037 n.a C35H46O20 BKESKOXPMZUPRR-MSUWPPSTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O20/c1-14-31(55-35-28(46)25(43)24(42)21(12-36)52-35)26(44)29(47)34(51-14)50-13-22-32(54-23(41)7-4-15-2-5-17(37)19(39)10-15)27(45)30(48)33(53-22)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+, [(2R,3S,4R,5R,6R)-2-[[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 786.26 16681191 BXGC0041038 physalin D C28H32O11 DUGJJSWZRHBJJK-GWNGPYJKSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)C3(O)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3([C@]2(C)C(=O)C=CC3)O)O1)C InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26?,27-,28-/m0/s1 544.19 5458579 BXGC0041039 n.a C30H50O4 LBWOQWCMNAJNNC-TYBUATRQSA-N OC[C@@]([C@H]1CC[C@](O1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C InChI=1S/C30H50O4/c1-25(2)21-11-16-28(5)22(26(21,3)14-12-23(25)32)9-8-19-20(10-15-27(19,28)4)30(7)17-13-24(34-30)29(6,33)18-31/h19-22,24,31,33H,8-18H2,1-7H3/t19-,20+,21+,22+,24-,26+,27-,28-,29+,30-/m1/s1 474.37 BXGC0041040 Platanic Acid C29H46O4 RVMPLOSJMIQORE-FUAAEJBOSA-N CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C29H46O4/c1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h18-23,31H,7-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29-/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 458.34 64980 50103962 CHEMBL80460 BXGC0041041 Ginsenoside La C42H70O13 CYUTWBUOPDPXJL-BESZVSAISA-N OC[C@H]1O[C@@H](OC2CC(C=C(C)C)OC3C4C2CCC4(C)[C@]2(C(C3)[C@@]3(C)CC[C@](C(C3CC2)(C)C)(C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H70O13/c1-20(2)15-21-16-23(52-36-34(49)32(47)30(45)25(18-43)53-36)22-9-11-41(7)29(22)24(51-21)17-28-39(5)13-14-42(8,38(3,4)27(39)10-12-40(28,41)6)55-37-35(50)33(48)31(46)26(19-44)54-37/h15,21-37,43-50H,9-14,16-19H2,1-8H3/t21?,22?,23?,24?,25-,2 782.48 6325209 BXGC0041042 Lupenyl Acetate C32H52O2 ODSSDTBFHAYYMD-YOJQYFTNSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1 [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate 468.4 92157 CHEMBL453802 BXGC0041043 3,4',5-trihydroxystilbene-4'-O-(6''-O-galloyl)glucopyranoside C27H26O12 HQQSMUBDNVIUPF-XMPPFBFMSA-N Oc1cc(/C=C/c2ccc(cc2)O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1)O InChI=1S/C27H26O12/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1 [(2R,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 542.14 5322088 BXGC0041044 Heptanoate C7H14O2 MNWFXJYAOYHMED-UHFFFAOYSA-M CCCCCCC(=O)[O-] InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1 heptanoate 129.09 93052 50240408 BXGC0041045 Buprenorphine C29H41NO4 RMRJXGBAOAMLHD-IHFGGWKQSA-N CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 467.3 644073 DB00921 50026603 CHEMBL560511 BXGC0041046 Ailanthoidiol C14H20O3 VMNOPCJJVMEHIS-NSCUHMNNSA-N OC/C=C/c1ccc(cc1)OCCC(CO)C InChI=1S/C14H20O3/c1-12(11-16)8-10-17-14-6-4-13(5-7-14)3-2-9-15/h2-7,12,15-16H,8-11H2,1H3/b3-2+ 4-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylbutan-1-ol 236.14 5316925 CHEMBL4059672 BXGC0041047 n.a C30H24O6 JVMPQOAIHCWRMJ-PCYFZWJMSA-N Oc1ccc(c(c1)O)C(=O)[C@@H]1[C@H](c2ccccc2)[C@H]([C@H]1c1ccccc1)C(=O)c1ccc(cc1O)O InChI=1S/C30H24O6/c31-19-11-13-21(23(33)15-19)29(35)27-25(17-7-3-1-4-8-17)28(26(27)18-9-5-2-6-10-18)30(36)22-14-12-20(32)16-24(22)34/h1-16,25-28,31-34H/t25-,26-,27-,28- 480.16 CHEMBL4172577 BXGC0041048 (2R)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-chroman-4-one C18H18O5 DZTRDRPCROOSOG-CQSZACIVSA-N COc1ccc(cc1)[C@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O InChI=1S/C18H18O5/c1-9-16(20)10(2)18-15(17(9)21)13(19)8-14(23-18)11-4-6-12(22-3)7-5-11/h4-7,14,20-21H,8H2,1-3H3/t14-/m1/s1 (2R)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one 314.12 49770782 BXGC0041049 Peperphilippinin V C19H20O5 YUVQIELHBFKFHQ-GOEBONIOSA-N COc1cc(ccc1O)C[C@H]1COC(=O)[C@@H]1Cc1ccc(cc1)O InChI=1S/C19H20O5/c1-23-18-10-13(4-7-17(18)21)8-14-11-24-19(22)16(14)9-12-2-5-15(20)6-3-12/h2-7,10,14,16,20-21H,8-9,11H2,1H3/t14-,16+/m0/s1 (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]oxolan-2-one 328.13 10853716 BXGC0041050 3-epi-alpha-Amyrin C30H50O JFSHUTJDVKUMTJ-XJNUBZBUSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24+,27+,28-,29+,30+/m0/s1 (3R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 426.39 21594101 CHEMBL468040 BXGC0041051 n.a C42H64O15 UGPRSKLZICXSBQ-JDNWOVCHSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@@]5([C@@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C42H64O15/c1-20-34(43)28(46-6)16-31(51-20)56-36-21(2)52-32(17-29(36)47-7)57-37-22(3)53-40(35(44)38(37)48-8)54-25-13-14-41(4)24(15-25)10-11-26-27(41)12-9-23-18-49-42(5)33(23)30(19-50-42)55-39(26)45/h10,18,20-22,25-38,40,43-44H,9,11-17,19H2,1-8H3/t 808.42 BXGC0041052 4|A-Hydroxy-10-DAB C29H36O11 FNZPZCTVRVPPAB-YZSQHPIKSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@@H](O)[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O InChI=1S/C29H36O11/c1-13-18-20(33)22(34)27(5)16(31)11-17-28(12-38-17,40-14(2)30)21(27)24(39-25(36)15-9-7-6-8-10-15)29(37,26(18,3)4)23(35)19(13)32/h6-10,16-17,19-21,23-24,31-33,35,37H,11-12H2,1-5H3/t16-,17+,19+,20+,21-,23-,24-,27+,28-,29+/m0/s1 560.23 5318183 BXGC0041053 thalictricavine C21H23NO4 LPKAAKHLNGEZJC-FKIZINRSSA-N COc1c(OC)ccc2c1CN1CCc3c([C@H]1[C@H]2C)cc1c(c3)OCO1 InChI=1S/C21H23NO4/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1 353.16 12443379 BXGC0041054 Bis(2-Ethylhexyl) Phthalate C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 bis(2-ethylhexyl) benzene-1,2-dicarboxylate 390.28 8343 CHEMBL1242017 BXGC0041055 Schizonepetoside C C16H26O7 WDPNMVOXTFKLMJ-MDZDMXLPSA-N OCC1OC(OC/C(=C/2\CCC(CC2=O)C)/C)C(C(C1O)O)O InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,12-17,19-21H,3-7H2,1-2H3/b10-9+ (2E)-5-methyl-2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-ylidene]cyclohexan-1-one 330.17 46173961 BXGC0041056 n.a C26H28O15 FWPFPZFTNGHBPQ-DROGGHMZSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C26H28O15/c1-8-22(40-25-20(35)17(32)14(31)7-37-25)19(34)21(36)26(38-8)41-24-18(33)16-13(30)5-10(27)6-15(16)39-23(24)9-2-3-11(28)12(29)4-9/h2-6,8,14,17,19-22,25-32,34-36H,7H2,1H3/t8-,14+,17-,19-,20+,21+,22-,25-,26-/m0/s1 580.14 BXGC0041057 Cyclokoreanine B C28H50N2O SCEZREYDVWUFQF-WRDFVFFLSA-N CN[C@H]([C@H]1C(O)CC2([C@]1(C)C=C[C@@]1([C@H]2CCC2C1CCC(C2(C)C)N(C)C)CC)C)C InChI=1S/C28H50N2O/c1-10-28-16-15-26(5)24(18(2)29-7)21(31)17-27(26,6)22(28)13-11-19-20(28)12-14-23(30(8)9)25(19,3)4/h15-16,18-24,29,31H,10-14,17H2,1-9H3/t18-,19?,20?,21?,22-,23?,24-,26+,27?,28-/m0/s1 (8R,9S,13R,17S)-3-(dimethylamino)-9-ethyl-4,4,13,14-tetramethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,5,6,7,8,10,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol 430.39 5316251 BXGC0041058 n.a C19H26O6 FKAXTWSRTCKBKT-VPPQWMCISA-N O=C(C(C)C)O[C@H]1/C(=C/CC[C@]2([C@H]([C@H]([C@H]3[C@H]1OC(=O)C3=C)O)O2)C)/C InChI=1S/C19H26O6/c1-9(2)17(21)23-14-10(3)7-6-8-19(5)16(25-19)13(20)12-11(4)18(22)24-15(12)14/h7,9,12-16,20H,4,6,8H2,1-3,5H3/b10-7+/t12-,13-,14-,15+,16-,19-/m0/s1 350.17 BXGC0041059 n.a C30H52Br2O6 HQWJZHVIHPJUEI-AZRIJFCTSA-N Br[C@H]1CC[C@@]2([C@@H](OC1(C)C)CC[C@@]1([C@@H](O2)CC[C@@H](O1)[C@@](CC[C@@H]1OC(C)(C)[C@@H](CC[C@]1(C)O)Br)(O)C)C)C InChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,27+,28-,29-,30-/m1/s1 666.21 BXGC0041060 Tuberosine A C19H21NO5 GRXBVKANHNUZNL-YVMONPNESA-N COc1cc(CCN=C(/C=C\c2ccc(c(c2)OC)O)O)ccc1O InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5- (Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide 343.14 5322166 BXGC0041061 n.a C36H57NO3 BIOWYXSQPYZCCF-BLACGIAASA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)CC=C(C)C InChI=1S/C36H57NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-26-30(23-22-29(2)3)24-25-31(32)34/h13-14,22,24-27,33,37,39H,6-12,15-21,23,28H2,1-5H3/b14-13-/t33-/m1/s1 551.43 BXGC0041062 Erysimosol C35H54O14 FWXUQGTVECLNCB-DYULEMNQSA-N OC[C@@]12CCC(C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CCC1C1=CC(=O)OC1)C)OC1OC(COC2C(O)CC(OC2C)O)C(C(C1O)O)O InChI=1S/C35H54O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-37,39-44H,3-10,12-16H2,1-2H3/t17?,19?,20?,21?,22?,23?, 3-[(5S,10R,13R,14S)-3-[6-[(4,6-dihydroxy-2-methyloxan-3-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 698.35 44135562 BXGC0041063 Grahamimycin A C14H18O6 CZZDNDKEYUQSIO-WLENGAGQSA-N O=C1/C=C/C[C@@H](C)OC(=O)/C=C/C(=O)[C@@H](C[C@H](O1)C)O InChI=1S/C14H18O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5-7,9-10,12,16H,4,8H2,1-2H3/b5-3+,7-6+/t9-,10-,12-/m1/s1 (3E,6R,9E,12R,14R)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione 282.11 10356400 BXGC0041064 Podophyllotoxin, glucoside C28H32O13 NXVJTGLCCSFGAT-AWXBQYDWSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21+,22+,23-,24+,25-,28-/m0/s1 (5R,5aR,8aS,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 576.18 10918890 BXGC0041065 n.a C22H26O11 RPIKVNWZECZTBA-JHXSIXBWSA-N CC(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@]1(O)[C@]1(CO1)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O InChI=1S/C22H26O11/c1-8-4-11(24)13(25)18(3)10(8)5-12-19-6-31-21(28,16(18)19)17(27)20(7-30-20)22(19,29)14(15(26)33-12)32-9(2)23/h4,10,12-14,16-17,25,27-29H,5-7H2,1-3H3/t10-,12+,13+,14-,16+,17+,18+,19+,20-,21+,22-/m0/s1 466.15 BXGC0041066 24,24-dimethyl-5alpha-cholesta-7,25-dien-22-yn-3beta-ol C29H44O DVYXTXNYAJSGGQ-OCFIBWRFSA-N O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C#CC(C(=C)C)(C)C)C)C)C InChI=1S/C29H44O/c1-19(2)27(4,5)15-12-20(3)24-10-11-25-23-9-8-21-18-22(30)13-16-28(21,6)26(23)14-17-29(24,25)7/h9,20-22,24-26,30H,1,8,10-11,13-14,16-18H2,2-7H3/t20-,21+,22+,24-,25+,26+,28+,29-/m1/s1 408.34 129837301 BXGC0041067 Lycoramine C17H23NO3 GJRMHIXYLGOZSE-IFIJOSMWSA-N COc1ccc2c3c1O[C@@H]1[C@]3(CC[C@H](C1)O)CCN(C2)C InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14+,17+/m1/s1 289.17 11033566 CHEMBL4167958 BXGC0041068 4-Hydroxy-11,12,13-trinor-5-eudesmen-7-one C12H18O2 NGTFVDVHOJMAJY-NWDGAFQWSA-N O=C1CC[C@]2(C(=C1)[C@](C)(O)CCC2)C InChI=1S/C12H18O2/c1-11-5-3-6-12(2,14)10(11)8-9(13)4-7-11/h8,14H,3-7H2,1-2H3/t11-,12+/m0/s1 (4aS,8R)-8-hydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one 194.13 15153217 BXGC0041069 (-)-hydnocarpin C25H20O9 NMICSFNNFDNGEL-ZCYQVOJMSA-N OC[C@@H]1Oc2cc(ccc2O[C@H]1c1ccc(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3/t23-,25-/m0/s1 5,7-dihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one 464.11 44582381 CHEMBL476644 BXGC0041070 Taxol C C46H57NO14 BEHTXUBGUDGCNQ-QJUJXNPASA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O InChI=1S/C46H57NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h10-11,13-20,30-32,35-38,40,50,52,56H,8-9, 847.38 24791028 CHEMBL1479301 BXGC0041071 Xiphidone C21H16O4 BVIDEWFIIVXACV-UHFFFAOYSA-N COC1=Cc2cc(OC)c(c3c2c(C1=O)ccc3c1ccccc1)O InChI=1S/C21H16O4/c1-24-16-10-13-11-17(25-2)21(23)19-14(12-6-4-3-5-7-12)8-9-15(18(13)19)20(16)22/h3-11,23H,1-2H3 332.1 CHEMBL558914 BXGC0041072 n.a C24H16O8 OBSPVONVWCVMCK-KMKOMSMNSA-O Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC(=O)/C=C\c1ccc(cc1)[OH2+])O InChI=1S/C24H16O8/c25-15-6-1-13(2-7-15)3-10-20(29)32-24-22(30)21-18(28)11-17(27)12-19(21)31-23(24)14-4-8-16(26)9-5-14/h1-12,25-28H/p+1/b10-3- 433.09 BXGC0041073 Glucogallin C13H16O10 KGHSLXLLBHRMML-VKISENBKSA-N CO[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13+/m0/s1 [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl] 3,4,5-trihydroxybenzoate 332.07 71308210 BXGC0041074 Bavacoumestan A C20H16O6 RPMMXKVPBSLSDA-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC(C(C1)O)(C)C InChI=1S/C20H16O6/c1-20(2)16(22)6-9-5-12-15(8-13(9)26-20)24-18-11-4-3-10(21)7-14(11)25-19(23)17(12)18/h3-5,7-8,16,21-22H,6H2,1-2H3 352.09 5321811 BXGC0041075 (3S,7R)-5,6-Dehydro-1,7-Bis(4-Hydroxyphenyl)-De-Omethylcentrolobine C19H20O3 WNMSDVNIAXMQRI-RTBURBONSA-N Oc1ccc(cc1)CC[C@H]1CC=C[C@@H](O1)c1ccc(cc1)O InChI=1S/C19H20O3/c20-16-9-4-14(5-10-16)6-13-18-2-1-3-19(22-18)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-21H,2,6,13H2/t18-,19-/m1/s1 4-[2-[(2S,6R)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]phenol 296.14 10780267 CHEMBL478712 BXGC0041076 n.a C19H26O10 KDEYBHDVXAKYRU-LCHNQRLISA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C=C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C19H26O10/c1-2-9-3-5-10(6-4-9)27-19-17(15(24)14(23)12(7-20)28-19)29-18-16(25)13(22)11(21)8-26-18/h2-6,11-25H,1,7-8H2/t11-,12-,13+,14-,15+,16+,17-,18-,19-/m1/s1 414.15 BXGC0041077 teucrolivin A C24H30O9 PYYCUJGPIYOQBV-NSBNUYSLSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)C[C@H]([C@]3([C@]2(CCC(=O)[C@@]21CO2)O[C@@](C3)(O)c1cocc1)C)C InChI=1S/C24H30O9/c1-14-9-19(32-16(3)26)21(12-30-15(2)25)22(13-31-22)18(27)5-7-24(21)20(14,4)11-23(28,33-24)17-6-8-29-10-17/h6,8,10,14,19,28H,5,7,9,11-13H2,1-4H3/t14-,19+,20+,21+,22-,23-,24+/m1/s1 [(2R,3aS,4R,6S,6aR,7R,10aS)-6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate 462.19 14805994 BXGC0041078 2-Tert-Butylphenol C10H14O WJQOZHYUIDYNHM-UHFFFAOYSA-N Oc1ccccc1C(C)(C)C InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 2-tert-butylphenol 150.1 6923 CHEMBL108851 BXGC0041079 teurilene C30H52O5 LICDBSWLYVFNPL-DSIUGFRJSA-N CC(=CCC[C@]([C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@H](O1)[C@@]1(C)CC[C@@H](O1)[C@](CCC=C(C)C)(O)C)(O)C)C InChI=1S/C30H52O5/c1-21(2)11-9-17-27(5,31)23-15-19-29(7,34-23)25-13-14-26(33-25)30(8)20-16-24(35-30)28(6,32)18-10-12-22(3)4/h11-12,23-26,31-32H,9-10,13-20H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+ (2S)-2-[(2R,5R)-5-[(2S,5R)-5-[(2S,5S)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol 492.38 185415 CHEMBL64080 BXGC0041080 Pilosanone B C20H32O4 LDOZOWGJNHIECR-LLBXSCRASA-N OC/C=C(/CC[C@@]1(C)[C@H](C)CC(=O)[C@@H]2[C@@H]1CCC=C(C2)CO)\CO InChI=1S/C20H32O4/c1-14-10-19(24)17-11-16(13-23)4-3-5-18(17)20(14,2)8-6-15(12-22)7-9-21/h4,7,14,17-18,21-23H,3,5-6,8-13H2,1-2H3/b15-7-/t14-,17+,18+,20+/m1/s1 (1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-6-(hydroxymethyl)-1,2-dimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one 336.23 24978614 CHEMBL1713764 BXGC0041081 4'-Cyclohexylacetophenone C14H18O MSDQNIRGPBARGC-UHFFFAOYSA-N CC(=O)c1ccc(cc1)C1CCCCC1 InChI=1S/C14H18O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3 1-(4-cyclohexylphenyl)ethanone 202.14 87715 BXGC0041082 Interfungin A C25H20O9 SDJYPLYGBCMOGL-RRAWIICHSA-N CC(=O)/C=C(/C(=C\c1ccc(c(c1)O)O)/c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O)\O InChI=1S/C25H20O9/c1-13(26)8-20(29)17(9-15-4-7-19(28)22(31)11-15)24-23(32)12-16(34-25(24)33)5-2-14-3-6-18(27)21(30)10-14/h2-12,27-32H,1H3/b5-2+,17-9+,20-8- 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(1Z,3Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl]-4-hydroxypyran-2-one 464.11 54726789 CHEMBL388592 BXGC0041083 8-methylnonan-2-ol C10H22O ZVZKLBCGIYWGOU-UHFFFAOYSA-N CC(CCCCCC(O)C)C InChI=1S/C10H22O/c1-9(2)7-5-4-6-8-10(3)11/h9-11H,4-8H2,1-3H3 8-methylnonan-2-ol 158.17 17975363 BXGC0041084 cycloalliin C6H11NO3S JYMHODZXTIGVPA-OHYCWAGJSA-N C[C@H]1CS(=O)C[C@H](N1)C(=O)O InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-,11?/m0/s1 (3R,5S)-5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid 177.05 91808874 BXGC0041085 n.a C17H26O4 WKIXMBFROJCSJA-GYRMQKGHSA-N O=C1CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C17H26O4/c1-15-8-4-9-16(2,14(19)20)11(15)7-10-17(3)12(15)5-6-13(18)21-17/h11-12H,4-10H2,1-3H3,(H,19,20)/t11-,12-,15+,16-,17-/m1/s1 294.18 BXGC0041086 n.a C16H22O3 DCXUGQRQMAEGRG-VZAMPYOESA-N C=C1CC[C@@H]2[C@H]1CC1=C(C)C(=O)O[C@]1(C[C@]2(C)O)C InChI=1S/C16H22O3/c1-9-5-6-12-11(9)7-13-10(2)14(17)19-16(13,4)8-15(12,3)18/h11-12,18H,1,5-8H2,2-4H3/t11-,12+,15-,16-/m0/s1 262.16 BXGC0041087 5-O-methylvisamminol C16H18O5 DGFLRNOCLJGHLY-ZDUSSCGKSA-N COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)C)C(O)(C)C InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1 (2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one 290.12 441970 BXGC0041088 8-Epiasterolide C15H20O2 OQYBLUDOOFOBPO-GZBFAFLISA-N C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@@H]1C2)C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13+,15+/m0/s1 (4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one 232.15 14448071 BXGC0041089 polystachyne F C20H20O6 HFSXWNZWMWRGIM-FYKWJHGJSA-N O=C1OCC2=C1C[C@H]1O[C@H]3[C@@]([C@@H]1C)(C[C@@H](O3)c1cocc1)[C@@H]1[C@@H](/C=C\2)O1 InChI=1S/C20H20O6/c1-10-15-6-13-11(9-23-18(13)21)2-3-14-17(24-14)20(10)7-16(26-19(20)25-15)12-4-5-22-8-12/h2-5,8,10,14-17,19H,6-7,9H2,1H3/b3-2-/t10-,14-,15-,16-,17+,19-,20-/m1/s1 356.13 101403672 BXGC0041090 n.a C64H54O26 VDBKZPYWGCJNDG-FLOYGWIDSA-O COc1cc(cc(c1O)OC)c1oc2cc(O)cc3c2c(c1O[C@@H]1O[C@H](COC(=O)C=Cc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)cc(=c1c(O)cc(c2c1=[O+][C@H](c1ccc(c(c1)O)O)[C@@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)o3 InChI=1S/C64H54O26/c1-82-44-15-27(16-45(83-2)53(44)77)60-62(90-64-57(81)56(80)54(78)46(87-64)23-84-47(76)12-5-24-3-8-28(65)9-4-24)31-20-43(85-41-17-29(66)18-42(86-60)48(31)41)49-37(72)22-39(74)51-52(55(79)59(89-63(49)51)26-7-11-33(68)36(71)14-26)50-38(73) 1239.3 BXGC0041091 n.a C39H64O14 RKZUGPISZBGVAW-ATTZIMLASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@@H]3C[C@@H](O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-36-34(32(46)30(44)26(15-41)51-36)52-35-33(47)31(45)29(43)25(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18+,19-,20+,21+,22+,23+,24+,2 756.43 BXGC0041092 Deoxygambogenin C38H48O6 BYSLEZZCJZXNQG-FZHSXGHWSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C38H48O6/c1-21(2)11-10-12-24(7)14-16-26-31(39)27(15-13-22(3)4)34-30(32(26)40)33(41)28-19-25-20-29-36(8,9)44-37(35(25)42,18-17-23(5)6)38(28,29)43-34/h11,13-14,17,19,25,29,39-40H,10,12,15-16,18,20H2,1-9H3/b24-14+/t25-,29+,37+,38-/m1/s1 600.35 10817397 BXGC0041093 Dioseptemloside F C39H62O13 QVCCTVVACXYAHG-MPQSYVTCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@@H]([C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)O)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-25(52-39)14-23-27-22(8-10-38(23,28)5)37(4)9-7-21(12-20(37)13-24(27)41)49-36-33(46)31(44)34(26(15-40)50-36)51-35-32(45)30(43)29(42)19(3)48-35/h13,17-19,21-36,40-46H,6-12,14-16H2,1-5H3/t17-,18+,19+,21+,22+,2 738.42 24861915 BXGC0041094 Bisabolol C15H26O RGZSQWQPBWRIAQ-LOACHALJSA-N CC(=CCC[C@@](C1CCC(=CC1)C)(O)C)C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14?,15-/m0/s1 (2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol 222.2 6097621 CHEMBL1561544 BXGC0041095 Scabioside G C63H102O29 DPEHVQUUWHNCEH-WUNZOKOISA-N OC[C@H]1O[C@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC2[C@@H](O)[C@H](O[C@H]3CO[C@@H]([C@@H]([C@H]3O)O)OC(=O)[C@@]34CCC(CC4C4=CCC5[C@@](C4(CC3)C)(C)CCC3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)(C)C)O InChI=1S/C63H102O29/c1-25-36(66)50(91-52-45(75)40(70)31(23-82-52)88-55-48(78)43(73)38(68)29(21-65)86-55)49(79)56(84-25)89-32-24-83-53(46(76)41(32)71)92-57(80)63-17-15-58(2,3)19-27(63)26-9-10-34-60(6)13-12-35(59(4,5)33(60)11-14-62(34,8)61(26,7)16-18-63)90- [(2R,3R,4R,5S)-5-[(2S,3R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl] (4aS,6bR,10S,12aR)-10-[(2S,3R,4R,5S)-3,4-dihydroxy- 1322.65 11968924 BXGC0041096 Xanthochymusside C36H32O16 XGQOXAVFFQEOBL-CALYIKIKSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2[C@@H]2[C@H](Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2/t22-,25+,29-,3 (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 720.17 101324769 BXGC0041097 quercitrin C21H20O11 OXGUCUVFOIWWQJ-XIMSSLRFSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 448.1 5359430 BXGC0041098 perilloside A C16H26O6 YUTAFQVKXLDYFG-YTQIUSBHSA-N OC[C@H]1O[C@@H](OCC2=CC[C@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol 314.17 3086657 BXGC0041099 n.a C19H28O3 OWGDNJFJSVLTKK-NYNCOMEHSA-N O[C@H]1C[C@@H]2[C@](C1)(C)CC(=O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2 InChI=1S/C19H28O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11,13-15,17,21H,3-10H2,1-2H3/t11-,13-,14-,15-,17+,18-,19-/m0/s1 (5S,8S,9S,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione 304.2 99574175 BXGC0041100 Sucutinirane C C22H28O3 WITNZPLCRJEDQU-JAXLGGSGSA-N CC(=O)O[C@H]1Cc2c(C)c3ccoc3cc2[C@@]2([C@@H]1C(C)(C)CCC2)C InChI=1S/C22H28O3/c1-13-15-7-10-24-18(15)12-17-16(13)11-19(25-14(2)23)20-21(3,4)8-6-9-22(17,20)5/h7,10,12,19-20H,6,8-9,11H2,1-5H3/t19-,20-,22+/m0/s1 [(4aS,5S,11bS)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate 340.2 44139493 CHEMBL564471 BXGC0041101 n.a C27H30O15 BPDCNECYBTUJGT-JNJMNIGZSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)40-17-6-11(29)5-16-19(17)14(32)7-15(39-16)10-2-3-12(30)13(31)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 594.16 BXGC0041102 Aceroside III C30H40O12 DEIACGRTXLHUPJ-OEXLDJCDSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H]2CCCCc3ccc(c(c3)Oc3ccc(CC2)cc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H40O12/c31-15-30(37)16-39-29(27(30)36)38-14-23-24(33)25(34)26(35)28(42-23)41-19-4-2-1-3-18-8-12-21(32)22(13-18)40-20-10-6-17(5-9-19)7-11-20/h6-8,10-13,19,23-29,31-37H,1-5,9,14-16H2/t19-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1 592.25 21637602 CHEMBL1778762 BXGC0041103 n.a C61H84O9 FYCWVDRRYFLYBN-ZJBBWQQLSA-N CO[C@H]1C[C@H]2[C@@](c3c1c(C)c1O[C@@]4(C)C5=CC=C6[C@@](C5=CC(=O)[C@]4(Oc1c3)O)(C)CC[C@@]1([C@]6(C)CC[C@@]3([C@H]1C[C@](CC3)(C)C(=O)OC)C)C)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)OC)C)C InChI=1S/C61H84O9/c1-35-46-38(55(7)25-29-59(11)44-34-53(5,49(64)68-15)21-19-51(44,3)23-27-57(59,9)42(55)32-39(46)66-13)30-40-47(35)70-60(12)36-16-17-41-54(6,37(36)31-45(62)61(60,65)69-40)24-28-58(10)43-33-52(4,48(63)67-14)20-18-50(43,2)22-26-56(41,58)8/h1 960.61 21673607 BXGC0041104 (2S)-2-Acetamido-3-Sulfanylpropanoic Acid C5H9NO3S PWKSKIMOESPYIA-SCSAIBSYSA-N SC[C@H](C(=O)O)N=C(O)C InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m1/s1 (2S)-2-acetamido-3-sulfanylpropanoic acid 163.03 94364 CHEMBL507900 BXGC0041105 pinidinol C9H19NO DVJHWTLBEYCZJZ-IWSPIJDZSA-N C[C@H](C[C@H]1CCC[C@H](N1)C)O InChI=1S/C9H19NO/c1-7-4-3-5-9(10-7)6-8(2)11/h7-11H,3-6H2,1-2H3/t7-,8-,9-/m1/s1 (2R)-1-[(2R,6R)-6-methylpiperidin-2-yl]propan-2-ol 157.15 182960 BXGC0041106 rosin C15H20O6 KHPCPRHQVVSZAH-GUNCLKARSA-N OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol 296.13 5280656 CHEMBL4175856 BXGC0041107 n.a C26H40O4 ILKFCMDDJGQPBJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1cc(=O)c2c(o1)c(C)c(c(c2O)C)O InChI=1S/C26H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(27)23-25(29)19(2)24(28)20(3)26(23)30-21/h18,28-29H,4-17H2,1-3H3 416.29 129716172 BXGC0041108 n.a C30H24O11 XYEGSUHAUOGTBV-OUECKCITSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@H]([C@@H]2c2c(O)cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)O1)c1ccc(cc1)O InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(41-30)26(24-20(36)8-15(32)9-23(24)40-30)25-21(37)11-18(34)16-10-22(38)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,22,26-27,29,31-38H,10H2/t22-,26+,27-,29+,30+/m1/s1 (2R,3R)-8-[(1aR,7S,7aS)-4,6-dihydroxy-1a-(4-hydroxyphenyl)-7,7a-dihydrooxireno[2,3-b]chromen-7-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 560.13 76317952 CHEMBL3120539 BXGC0041109 n.a C10H9ClO4 FHGHJJYPQAOONX-SPGJFGJESA-N C[C@H]1OC(=O)c2c([C@@H]1O)ccc(c2O)Cl InChI=1S/C10H9ClO4/c1-4-8(12)5-2-3-6(11)9(13)7(5)10(14)15-4/h2-4,8,12-13H,1H3/t4-,8-/m1/s1 228.02 BXGC0041110 Pentane-1,5-Diamine C5H14N2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N NCCCCCN InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 pentane-1,5-diamine 102.12 273 DB03854 N2P 50323741 CHEMBL119296 BXGC0041111 Mitissimols C C15H22O3 PVVLNRSGNUTYNS-XKLHFPRASA-N O[C@H]1C/C(=C/[C@@H](O)C(/C=C/C(=O)/C(=C/1)/C)(C)C)/C InChI=1S/C15H22O3/c1-10-7-12(16)9-11(2)13(17)5-6-15(3,4)14(18)8-10/h5-6,8-9,12,14,16,18H,7H2,1-4H3/b6-5+,10-8+,11-9+/t12-,14+/m0/s1 (2E,4S,6E,8R,10E)-4,8-dihydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one 250.16 15939741 BXGC0041112 Holadienine C22H31NO PSOQPSXOOXHHBU-LJZXKFISSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C InChI=1S/C22H31NO/c1-14-18-6-7-20-17-5-4-15-12-16(24)8-10-21(15,2)19(17)9-11-22(18,20)13-23(14)3/h8,10,12,14,17-20H,4-7,9,11,13H2,1-3H3/t14-,17+,18+,19-,20-,21-,22-/m0/s1 325.24 12310532 BXGC0041113 citraurin C30H40O2 AVPAEFHIEZLSLZ-QCPGYTKSSA-N O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1 (2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal 432.3 9845703 BXGC0041114 1,2,3,4-Tetramethylnaphthalene C14H16 ZDPJODSYNODADV-UHFFFAOYSA-N Cc1c(C)c(C)c(c2c1cccc2)C InChI=1S/C14H16/c1-9-10(2)12(4)14-8-6-5-7-13(14)11(9)3/h5-8H,1-4H3 1,2,3,4-tetramethylnaphthalene 184.13 520473 BXGC0041115 Epoxylathyrol C20H30O5 VEFQDSXSELSHMX-ZSZNEMJYSA-N C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](O)[C@@]1(CC[C@H]3[C@@H](/C=C(/C2=O)\C)C3(C)C)CO1)O InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7+/t11-,12-,13+,14+,15-,17-,19+,20+/m0/s1 350.21 15225985 BXGC0041116 isocudraxanthone K C23H22O6 DKKSZAXBHZPWMV-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c2C=CC(Oc2c(c1)O)(C)C)(C)C InChI=1S/C23H22O6/c1-6-22(2,3)17-13(24)10-15-16(19(17)27)18(26)12-9-14(25)21-11(20(12)28-15)7-8-23(4,5)29-21/h6-10,24-25,27H,1H2,2-5H3 5,8,10-trihydroxy-3,3-dimethyl-9-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one 394.14 44426653 50217273 CHEMBL390040 BXGC0041117 n.a C15H22BrClO HUEHBYCLTKTTRM-BPLDGKMQSA-N O=C1C=C(C)[C@@]2(C(C1)(C)C)CC[C@@]([C@@H](C2)Br)(C)Cl InChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,17)12(16)9-15/h7,12H,5-6,8-9H2,1-4H3/t12-,14-,15-/m1/s1 332.05 14108780 BXGC0041118 Methyl 4-O-Galloylchlorogenate C24H24O13 VMLJFBIJZLTOFL-IVBQVISXSA-N COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C24H24O13/c1-35-23(33)24(34)9-17(29)21(37-22(32)12-7-15(27)20(31)16(28)8-12)18(10-24)36-19(30)5-3-11-2-4-13(25)14(26)6-11/h2-8,17-18,21,25-29,31,34H,9-10H2,1H3/b5-3+/t17-,18-,21-,24+/m1/s1 [(1R,2R,4S,6R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,6-dihydroxy-4-methoxycarbonylcyclohexyl] 3,4,5-trihydroxybenzoate 520.12 10951440 CHEMBL459400 BXGC0041119 Methyl (1S,4As,7As)-7-(Hydroxymethyl)-1-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,4A,5,7A-Tetrahydrocyclopenta[C]Pyran-4-Carboxylate C17H24O10 IBFYXTRXDNAPMM-VZVOBWAWSA-N OCC1OC(O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)OC)C(C(C1O)O)O InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10?,11-,12?,13?,14?,16+,17?/m1/s1 methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 388.14 12004581 CHEMBL1417490 BXGC0041120 n.a C16H22O7 LYJBOZQOTBMZJF-XYFZXANASA-N C=CCc1cccc(c1OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O7/c1-3-5-9-6-4-7-10(15(9)21-2)22-16-14(20)13(19)12(18)11(8-17)23-16/h3-4,6-7,11-14,16-20H,1,5,8H2,2H3/t11-,12-,13+,14-,16-/m1/s1 326.14 BXGC0041121 n.a C41H58O3 QHUMOJKEVAPSCY-KMMFBZCUSA-N C/C(=C\C=C\C=C(\C=C\C=C(\[C@@]1(C)C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-32(4)24-34(42)25-38(36,6)7)16-12-13-17-30(2)20-15-21-33(5)40(10)28-37-39(8,9)26-35(43)27-41(37,11)44-40/h12-24,28,34-36,42-43H,25-27H2,1-11H3/b13-12+,18-14+,20-15+,23-22+,29-16+,30-17+,31-19+,33-21+/t34-,35-, (2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-1-benzofuran-6-ol 598.44 20054913 BXGC0041122 n.a C38H48O23 ALGKOJZNIQBASA-PJQWMBFESA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C38H48O23/c1-11-21(43)26(48)29(51)35(55-11)54-10-19-24(46)27(49)34(61-37-30(52)32(22(44)12(2)56-37)59-36-28(50)23(45)17(42)9-53-36)38(58-19)60-33-25(47)20-16(41)7-15(40)8-18(20)57-31(33)13-3-5-14(39)6-4-13/h3-8,11-12,17,19,21-24,26-30,32,34-46,48 872.26 BXGC0041123 chantriolide B C38H54O16 MAUWXIXDBHEPFC-UWOHKWSVSA-N OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2[C@@H](O)C[C@@H]3[C@]2(C)[C@@H](OC(=O)C)C[C@H]2[C@H]3[C@@H]3O[C@@H]3[C@@]3([C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H54O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-33,35,39,42-45,47H,7-12H2,1-6H3/t14-,18+,19+,20+,21 766.34 11125583 BXGC0041124 n.a C15H22O5 DJCYVGGVILUPNY-RMROANFSSA-N C[C@@H]1CC(=O)C2=C1[C@H](O)[C@@]1(OO[C@@]2(C)C[C@H]1O)C(C)C InChI=1S/C15H22O5/c1-7(2)15-10(17)6-14(4,19-20-15)12-9(16)5-8(3)11(12)13(15)18/h7-8,10,13,17-18H,5-6H2,1-4H3/t8-,10-,13+,14+,15-/m1/s1 282.15 10779259 BXGC0041125 n.a C22H36O4 HEUKTFJGHNRGIR-OJFNDAAESA-N C=C[C@](CC[C@]1(C)[C@H](C)[C@@H](O)[C@H](C2=C1CCCC2(C)C)OC(=O)C)(O)C InChI=1S/C22H36O4/c1-8-21(6,25)12-13-22(7)14(2)18(24)19(26-15(3)23)17-16(22)10-9-11-20(17,4)5/h8,14,18-19,24-25H,1,9-13H2,2-7H3/t14-,18-,19+,21-,22-/m1/s1 364.26 BXGC0041126 Glycyrrhizic Acid C42H62O16 LPLVUJXQOOQHMX-OFONILRHSA-N O[C@@H]1[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5S,6R)-6-[(2S,3S,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aS,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-c 822.4 78577433 BXGC0041127 n.a C30H50O2 WLHWYLMSJHRAJB-SRFRYMCVSA-N CC(=CC[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O)C InChI=1S/C30H50O2/c1-19(2)8-9-22(31)20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30-/m0/s1 442.38 BXGC0041128 n.a C20H40O BOTWFXYSPFMFNR-PFIWFTBQSA-N OC/C=C(/CCC[C@H](CCC[C@H](CCCC(C)C)C)C)\C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m0/s1 (E,7S,11S)-3,7,11,15-tetramethylhexadec-2-en-1-ol 296.31 40467768 BXGC0041129 Tetradeca-2E,4E-Dienoic Acid Isobutylamide C18H33NO AGJAUFUNZWHLKE-SQIWNDBBSA-N CCCCCCCCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+ (2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide 279.26 10731388 CHEMBL2442640 BXGC0041130 Epicatechin 5,7,3'-trimethyl ether C18H20O6 IJCWCJRLHJAVFD-RDTXWAMCSA-N COc1cc2O[C@@H]([C@@H](Cc2c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C18H20O6/c1-21-11-7-15(22-2)12-9-14(20)18(24-16(12)8-11)10-4-5-13(19)17(6-10)23-3/h4-8,14,18-20H,9H2,1-3H3/t14-,18-/m1/s1 (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol 332.13 6482487 CHEMBL465960 BXGC0041131 n.a C25H31NO10 KUYOOBCAZIUXQE-NJKXIOODSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCN(C2=O)[C@H](C(=O)O)Cc1ccccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H31NO10/c1-2-14-15-8-9-26(17(23(32)33)10-13-6-4-3-5-7-13)22(31)16(15)12-34-24(14)36-25-21(30)20(29)19(28)18(11-27)35-25/h2-7,12,14-15,17-21,24-25,27-30H,1,8-11H2,(H,32,33)/t14-,15+,17+,18-,19-,20+,21-,24+,25+/m1/s1 (2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoic acid 505.19 66552683 BXGC0041132 Duvoglustat C6H13NO4 LXBIFEVIBLOUGU-JGWLITMVSA-N OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol 163.08 29435 DB03206 NOJ 18351 CHEMBL307429 BXGC0041133 Papyrioside LG C48H74O18 SQSRUIJOHYWBIM-AIXKPMOBSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC=C6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@H](C5(C)C)O)[C@@H]4CC(C(=O)C3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H74O18/c1-21-30(52)32(54)35(57)40(62-21)65-38-24(19-49)63-39(37(59)34(38)56)61-20-25-31(53)33(55)36(58)41(64-25)66-42(60)48-16-15-46(7)22(23(48)17-43(2,3)29(51)18-48)9-10-27-45(6)13-12-28(50)44(4,5)26(45)11-14-47(27,46)8/h9-10,21,23-26,28,30-4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6bS,8aR,10R,12aS,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo 938.49 10605857 BXGC0041134 n.a C21H22O7 LKFJGQQKGCULCI-KUHUBIRLSA-N O=c1ccc2c(o1)c(CO[C@H]1OC1(C)C)c1c(c2OC[C@H]2OC2(C)C)cco1 InChI=1S/C21H22O7/c1-20(2)14(27-20)10-24-16-11-5-6-15(22)26-18(11)13(17-12(16)7-8-23-17)9-25-19-21(3,4)28-19/h5-8,14,19H,9-10H2,1-4H3/t14-,19+/m1/s1 386.14 BXGC0041135 Stellatin C12H12O5 PJCFJNHVNWMRPD-UHFFFAOYSA-N COc1cc2oc(C)cc(=O)c2c(c1OC)O InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3 5-hydroxy-6,7-dimethoxy-2-methylchromen-4-one 236.07 53322523 50338661 CHEMBL1684136 BXGC0041136 Calycanthoside C17H20O10 IKUQEFGEUOOPGY-QSDFBURQSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2OC)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1 6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 384.11 5318566 BXGC0041137 Isoochotensine C21H21NO4 RARMOIOEHIFDER-NRFANRHFSA-N COc1cc2c(cc1O)CCN([C@@]12Cc2c(C1=C)cc1c(c2)OCO1)C InChI=1S/C21H21NO4/c1-12-15-8-20-19(25-11-26-20)7-14(15)10-21(12)16-9-18(24-3)17(23)6-13(16)4-5-22(21)2/h6-9,23H,1,4-5,10-11H2,2-3H3/t21-/m0/s1 (1S)-7-methoxy-2-methyl-7'-methylidenespiro[3,4-dihydroisoquinoline-1,6'-5H-cyclopenta[f][1,3]benzodioxole]-6-ol 351.15 101710083 BXGC0041138 (5R)-9beta-(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyloxy)-5beta-(3,4,5-trimethoxyphenyl)-5,5abeta,6,8,8abeta,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxole-6-one C34H42O18 XHMZLRFGDPKVBR-FXQJJEIKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H]4COC(=O)[C@H]4[C@@H](c4c3cc3OCOc3c4)c3cc(OC)c(c(c3)OC)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20+,21+,22+,23+,24+,25+,26-, (5R,5aR,8aS,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 738.24 10919696 CHEMBL1778164 BXGC0041139 gamma-sitosterol C29H50O KZJWDPNRJALLNS-BWRKXDIJSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 22012 BXGC0041140 n.a C29H46O6 XQZFXRHLMVBGSW-JHXHFMIPSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)C[C@]([C@](O2)(C)O)(O)C(C)C)C)C InChI=1S/C29H46O6/c1-15(2)28(33)14-29(35-27(28,6)32)16(3)24-22(34-29)13-20-23-19(8-10-26(20,24)5)25(4)9-7-18(30)11-17(25)12-21(23)31/h15-20,22-24,30,32-33H,7-14H2,1-6H3/t16-,17+,18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-/m0/s1 490.33 BXGC0041141 Topazolin C21H20O6 VVXGFIWLFZMBCJ-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)c1ccc(cc1)O InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16-17(18(14)24)19(25)21(26-3)20(27-16)12-5-7-13(22)8-6-12/h4-8,10,22-24H,9H2,1-3H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-(3-methylbut-2-enyl)chromen-4-one 368.13 5481965 CHEMBL3810179 BXGC0041142 n.a C32H50O6 ASNLHWDCHRXQBN-CNSOOIJJSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCC[C@]([C@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C([C@H](OC1=O)C)[C@@H](C2)O)C)(C)CC)O InChI=1S/C32H50O6/c1-8-19(33)15-25(35)38-24-17-22-30(5)13-10-12-29(4,9-2)21(30)11-14-31(22,6)23-16-20(34)26-18(3)37-28(36)27(26)32(23,24)7/h18-24,33-34H,8-17H2,1-7H3/t18-,19+,20-,21-,22-,23+,24-,29+,30+,31-,32-/m1/s1 530.36 BXGC0041143 Candenatenin F C26H32O3 MSPPAVJBGOMDRW-HKYPXWLPSA-N COc1ccc(cc1)[C@@H]1COc2c(C1)ccc(c2C/C=C(/CCC=C(C)C)\C)O InChI=1S/C26H32O3/c1-18(2)6-5-7-19(3)8-14-24-25(27)15-11-21-16-22(17-29-26(21)24)20-9-12-23(28-4)13-10-20/h6,8-13,15,22,27H,5,7,14,16-17H2,1-4H3/b19-8+/t22-/m0/s1 (3R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 392.24 44254971 CHEMBL1081327 BXGC0041144 n.a C18H16O5 WLMNXDHJNSSXMY-FMIVXFBMSA-N COc1c(OC)ccc2c1OC/C(=C\c1ccc(cc1)O)/C2=O InChI=1S/C18H16O5/c1-21-15-8-7-14-16(20)12(10-23-17(14)18(15)22-2)9-11-3-5-13(19)6-4-11/h3-9,19H,10H2,1-2H3/b12-9+ 312.1 BXGC0041145 Augustic Acid C30H48O4 MDZKJHQSJHYOHJ-KRGADYIYSA-N O[C@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 15560128 50299747 CHEMBL482673 BXGC0041146 n.a C57H94O26 NTYAVUNEPXGZQJ-XIYOSUSCSA-N OC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@@H]2O[C@H](CO[C@H]3O[C@@H](CO)[C@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@ InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(7 1194.6 BXGC0041147 n.a C4H6S2 NKTXJFKBFZWDLD-SCSAIBSYSA-N C[C@H]1SSC=C1 InChI=1S/C4H6S2/c1-4-2-3-5-6-4/h2-4H,1H3/t4-/m1/s1 117.99 BXGC0041148 Menisperine C21H25NO4 XQINTCORIZHGFD-UHFFFAOYSA-O COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3 InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1 1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-11-ol 356.19 30358 CHEMBL175775 BXGC0041149 methyl jasmonate C13H20O3 GEWDNTWNSAZUDX-UHFFFAOYSA-N CCC=CCC1C(CCC1=O)CC(=O)OC InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3 methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate 224.14 62388 BXGC0041150 n.a C21H32N2O3 FAXPUMXEROXVIL-NUCUVIKNSA-N OC[C@]12CC(=O)[C@@H]3[C@@H]([C@@H]1CC(=O)[C@@H]2[C@@H](N)C)CC=C1[C@]3(C)CC[C@@H](C1)N InChI=1S/C21H32N2O3/c1-11(22)18-16(25)8-15-14-4-3-12-7-13(23)5-6-20(12,2)19(14)17(26)9-21(15,18)10-24/h3,11,13-15,18-19,24H,4-10,22-23H2,1-2H3/t11-,13-,14+,15-,18-,19-,20-,21+/m0/s1 360.24 BXGC0041151 n.a C17H18O5 GIKQHOXMDCDAPT-NCDRGUHDSA-N C/C=C/C1=CC2=C(CO1)C(=O)[C@]1([C@H](C2)[C@@H](C(=O)C)C(=O)O1)C InChI=1S/C17H18O5/c1-4-5-11-6-10-7-13-14(9(2)18)16(20)22-17(13,3)15(19)12(10)8-21-11/h4-6,13-14H,7-8H2,1-3H3/b5-4+/t13-,14-,17-/m1/s1 302.12 BXGC0041152 Ikarisoside F C31H36O14 ASPIQZXMZNLGRL-BJXYGKQUSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O[C@@H]1OC[C@H](C([C@H]1O)O)O)O)O)O)C InChI=1S/C31H36O14/c1-12(2)4-9-16-17(33)10-18(34)20-23(38)28(26(43-27(16)20)14-5-7-15(32)8-6-14)44-31-29(24(39)21(36)13(3)42-31)45-30-25(40)22(37)19(35)11-41-30/h4-8,10,13,19,21-22,24-25,29-37,39-40H,9,11H2,1-3H3/t13?,19-,21+,22?,24?,25-,29+,30+,31+/m1/s1 3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 632.21 44258784 BXGC0041153 n.a C23H33NO4 INNZHGHJFINUNM-LSUGYDDCSA-N COC(=O)C1=C2CCC3=C2[C@@]2(C1)CN(C)C[C@H]([C@@]12CC[C@](OC1)(O)CC)CC3 InChI=1S/C23H33NO4/c1-4-23(26)10-9-21(14-28-23)16-7-5-15-6-8-17-18(20(25)27-3)11-22(21,19(15)17)13-24(2)12-16/h16,26H,4-14H2,1-3H3/t16-,21-,22-,23+/m1/s1 387.24 BXGC0041154 2',3,5,7-tetrahydroxyflavanone C15H12O6 BJNCWLSOQIVKIX-LSDHHAIUSA-N Oc1cc2O[C@H](c3ccccc3O)[C@H](C(=O)c2c(c1)O)O InChI=1S/C15H12O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,14-18,20H/t14-,15+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one 288.06 3082330 CHEMBL3634564 BXGC0041155 Rehmannioside B C21H32O15 DLYKKFLQWHNOKY-GMEUNEFCSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]3([C@H]2O3)CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H32O15/c22-3-7-10(25)12(27)14(29)19(32-7)34-16-6-1-2-31-18(9(6)21(5-24)17(16)36-21)35-20-15(30)13(28)11(26)8(4-23)33-20/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20+,21-/m1/s1 (2S,3R,4S,5R,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 524.17 101654196 BXGC0041156 n.a C30H39NO7 QGZCRYRTSBNQGS-FETZOIKWSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)[nH]c2c3C[C@@H]3[C@@]2(C)[C@@]2(C)C=CC(=O)C([C@H]2CC3)(C)C)[C@@H]([C@H]([C@@H]1OC)O)O InChI=1S/C30H39NO7/c1-28(2)21-9-6-15-12-18-17-8-7-16(37-27-24(35)23(34)25(36-5)20(14-32)38-27)13-19(17)31-26(18)30(15,4)29(21,3)11-10-22(28)33/h7-8,10-11,13,15,20-21,23-25,27,31-32,34-35H,6,9,12,14H2,1-5H3/t15-,20-,21-,23-,24-,25-,27-,29+,30-/m1/s1 525.27 BXGC0041157 n.a C19H32O JOTSQVNPXHLILH-JZFYCYHFSA-N C=C[C@@]1(C)CC[C@H]2[C@H](O1)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C19H32O/c1-6-18(4)13-10-14-15(20-18)8-9-16-17(2,3)11-7-12-19(14,16)5/h6,14-16H,1,7-13H2,2-5H3/t14-,15+,16-,18-,19+/m0/s1 276.25 BXGC0041158 Pirolatin C23H34O8 JOWYQHXQROUWMG-QFKLWEJPSA-N OC/C(=C/CC/C(=C/Cc1cc(O)c(cc1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)/C)/C InChI=1S/C23H34O8/c1-13(5-4-6-14(2)11-24)7-8-16-10-17(26)15(3)9-18(16)30-23-22(29)21(28)20(27)19(12-25)31-23/h6-7,9-10,19-29H,4-5,8,11-12H2,1-3H3/b13-7+,14-6+/t19-,20-,21+,22-,23-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-[(2E,6E)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 438.23 12314350 BXGC0041159 n.a C23H24O6 FHQIUPHJETXRLG-MRXNPFEDSA-N COc1cc(OC)c(cc1[C@H]1COc2c(C1=O)ccc1c2C=CC(O1)(C)C)OC InChI=1S/C23H24O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-11,16H,12H2,1-5H3/t16-/m1/s1 396.16 BXGC0041160 n.a C39H68O14 XRPZNOLWSDIWHZ-CGMAEVTPSA-N CO[C@@H]1CO[C@H]([C@@H]([C@H]1O)OC)O[C@H]1CC[C@]2([C@H]([C@H]1O)[C@H](O)C[C@@]1([C@@H]2CC[C@]2([C@H]1[C@H](O)C[C@@H]2[C@@H](CC[C@@H](C(C)C)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)C)C)O)C InChI=1S/C39H68O14/c1-18(2)23(51-35-32(46)30(44)25(16-40)53-35)9-8-19(3)20-14-21(41)34-37(20,4)13-11-27-38(5)12-10-24(29(43)28(38)22(42)15-39(27,34)47)52-36-33(49-7)31(45)26(48-6)17-50-36/h18-36,40-47H,8-17H2,1-7H3/t19-,20-,21-,22-,23+,24+,25+,26-,27-,28+ 760.46 BXGC0041161 n.a C27H44O5 QMXUWDAZIDQJJL-HRLOAOGDSA-N OC[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@H](CO2)C)CC[C@H]1[C@]3(C)C[C@H](O)[C@H](C1)O InChI=1S/C27H44O5/c1-15-6-9-27(31-13-15)16(2)24-23(32-27)11-20-18-5-4-17-10-21(29)22(30)12-25(17,3)19(18)7-8-26(20,24)14-28/h15-24,28-30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27-/m1/s1 448.32 BXGC0041162 n.a C16H17NO3 PFLIOQRNYDFNHJ-UHFFFAOYSA-N COc1c2C=CC(Oc2nc2c1cccc2OC)(C)C InChI=1S/C16H17NO3/c1-16(2)9-8-11-14(19-4)10-6-5-7-12(18-3)13(10)17-15(11)20-16/h5-9H,1-4H3 5,9-dimethoxy-2,2-dimethylpyrano[2,3-b]quinoline 271.12 44138438 BXGC0041163 (1S,2R)-1-(4-Methoxyphenyl)-2-(beta-D-glucopyranosyloxy)-1-propanol C16H24O8 JYWSARFDLXXOHT-GGWCFCNESA-N OC[C@H]1O[C@@H](O[C@@H]([C@H](c2ccc(cc2)OC)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11-,12-,13-,14+,15-,16-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1S,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 344.15 10593533 BXGC0041164 pseudostellarin D C36H55N7O8 AEYSUFUZZXZLEV-KBPCQMSISA-N CC[C@@H](C1N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)CN=C([C@@H](N=C(CN=C([C@@H](N=C1O)CC(C)C)O)O)Cc1ccc(cc1)O)O)C InChI=1S/C36H55N7O8/c1-7-22(6)31-36(51)41-25(15-20(2)3)32(47)37-18-29(45)39-27(17-23-10-12-24(44)13-11-23)33(48)38-19-30(46)43-14-8-9-28(43)35(50)40-26(16-21(4)5)34(49)42-31/h10-13,20-22,25-28,31,44H,7-9,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,50)( (6S,12S,18S,21S)-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone 713.41 164508 BXGC0041165 Tetradecene C14H28 OBDUMNZXAIUUTH-HWKANZROSA-N CCCCCCCCCCC/C=C/C InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3,5H,4,6-14H2,1-2H3/b5-3+ (E)-tetradec-2-ene 196.22 5352912 BXGC0041166 Gypenoside XLIV C47H80O18 WHUNAZYGTKYZFF-BXLDJUIDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C3CCC4(C3C(O)CC3C4(C)CCC4C3CCC(C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O18/c1-21(2)9-8-14-47(7,65-43-40(59)37(56)34(53)29(63-43)20-60-41-38(57)35(54)32(51)27(18-48)61-41)24-13-16-46(6)31(24)26(50)17-25-22-10-11-30(44(3,4)23(22)12-15-45(25,46)5)64-42-39(58)36(55)33(52)28(19-49)62-42/h9,22-43,48-59H,8,10-20H2,1- (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[12-hydroxy-4,4,8,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17 932.53 5317917 BXGC0041167 Berberrubine Chloride C19H15NO4.ClH GYFSYEVKFOOLFZ-UHFFFAOYSA-N COc1ccc2c(c1=O)cn1c(c2)c2cc3OCOc3cc2CC1.Cl InChI=1S/C19H15NO4.ClH/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;/h2-3,6-9H,4-5,10H2,1H3;1H 321.1 72703 CHEMBL1223099 BXGC0041168 n.a C32H42O14 USYGRXORRSAVFG-BZICIEISSA-N O=C(/C=C\c1ccc(cc1)O)OC[C@@H]1O[C@H](OCC2=CO[C@@H]([C@H]3[C@@H]2CC[C@]3(O)COC(=O)C)OC(=O)CC(C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H42O14/c1-17(2)12-25(36)46-30-26-22(10-11-32(26,40)16-44-18(3)33)20(13-42-30)14-43-31-29(39)28(38)27(37)23(45-31)15-41-24(35)9-6-19-4-7-21(34)8-5-19/h4-9,13,17,22-23,26-31,34,37-40H,10-12,14-16H2,1-3H3/b9-6-/t22-,23+,26-,27+,28-,29+,30-,31+,32 650.26 BXGC0041169 n.a C21H26O6 DIEIEAKVQCTJFH-RVZKHINXSA-N C/C=C/c1ccc(c(c1)OC)O[C@H]([C@H](c1cc(OC)c(c(c1)OC)O)O)C InChI=1S/C21H26O6/c1-6-7-14-8-9-16(17(10-14)24-3)27-13(2)20(22)15-11-18(25-4)21(23)19(12-15)26-5/h6-13,20,22-23H,1-5H3/b7-6+/t13-,20+/m0/s1 374.17 134973076 BXGC0041170 1,1,5,6-Tetramethylindane C13H18 SOVJMXNIZUPIFE-UHFFFAOYSA-N Cc1cc2CCC(c2cc1C)(C)C InChI=1S/C13H18/c1-9-7-11-5-6-13(3,4)12(11)8-10(9)2/h7-8H,5-6H2,1-4H3 3,3,5,6-tetramethyl-1,2-dihydroindene 174.14 523106 BXGC0041171 n.a C15H24N2O2 XVPBINOPNYFXID-JINKPPJBSA-N O=C1CCC[C@H]2N1C[C@H]1CCCN3(=O)[C@@H]1[C@H]2CCC3 InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13-,15+,17-/m1/s1 264.18 124780974 BXGC0041172 3-Oxosapriparaquinone C20H24O4 BBKFYSFJEKCZAH-UHFFFAOYSA-N CC(C(=O)CCc1c(C)ccc2c1C(=O)C(=O)C(=C2O)C(C)C)C InChI=1S/C20H24O4/c1-10(2)15(21)9-8-13-12(5)6-7-14-17(13)20(24)19(23)16(11(3)4)18(14)22/h6-7,10-11,22H,8-9H2,1-5H3 4-hydroxy-7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione 328.17 620948 BXGC0041173 n.a C21H32O11 CHRKNYYROQLCJC-LOFKYIILSA-N CC[C@@H]([C@@H](CCCC(=O)c1c(O)cc(cc1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC)O)O InChI=1S/C21H32O11/c1-3-11(23)12(24)5-4-6-13(25)17-14(26)7-10(30-2)8-15(17)31-21-20(29)19(28)18(27)16(9-22)32-21/h7-8,11-12,16,18-24,26-29H,3-6,9H2,1-2H3/t11-,12+,16+,18+,19-,20+,21+/m0/s1 460.19 BXGC0041174 Neorogioldiol B C20H32Br2O2 ARJJMSRVKBBKMI-AVVGUTAWSA-N C=C([C@H]1[C@H](Br)[C@@H]2[C@H](C1(C)C)CC[C@]2(C)O)[C@@H]1CC[C@]([C@@H](C1)Br)(C)O InChI=1S/C20H32Br2O2/c1-11(12-6-8-19(4,23)14(21)10-12)15-17(22)16-13(18(15,2)3)7-9-20(16,5)24/h12-17,23-24H,1,6-10H2,2-5H3/t12-,13-,14-,15+,16+,17+,19+,20+/m1/s1 (1S,3aR,5S,6S,6aR)-6-bromo-5-[1-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]ethenyl]-1,4,4-trimethyl-2,3,3a,5,6,6a-hexahydropentalen-1-ol 462.08 10906704 BXGC0041175 n.a C18H18O7 MRHRLMTUTXWEQP-WBMJQRKESA-N OC[C@H]1[C@@H](Oc2c1cc(cc2OC)C(=O)O)c1ccc(c(c1)OC)O InChI=1S/C18H18O7/c1-23-14-6-9(3-4-13(14)20)16-12(8-19)11-5-10(18(21)22)7-15(24-2)17(11)25-16/h3-7,12,16,19-20H,8H2,1-2H3,(H,21,22)/t12-,16+/m1/s1 (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylic acid 346.11 86294790 CHEMBL3618117 BXGC0041176 n.a C64H91NO20 GNJZLADYVQXRLV-HCKCMMKPSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](OC(=O)c3cccnc3)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C InChI=1S/C64H91NO20/c1-35-55(67)44(72-8)29-52(76-35)83-57-37(3)78-54(31-46(57)74-10)85-58-38(4)79-53(32-47(58)75-11)84-56-36(2)77-51(30-45(56)73-9)81-43-22-23-60(6)42(28-43)21-24-63(70)48(60)33-49(82-50(66)20-19-40-16-13-12-14-17-40)61(7)62(69,25-26-64(61 1193.61 BXGC0041177 2-isopropenyl-5-methylhex-5-ene-1,4-diol C10H18O2 GVGCIKKRNRWACL-NXEZZACHSA-N OC[C@H](C(=C)C)C[C@H](C(=C)C)O InChI=1S/C10H18O2/c1-7(2)9(6-11)5-10(12)8(3)4/h9-12H,1,3,5-6H2,2,4H3/t9-,10-/m1/s1 (2S,4R)-5-methyl-2-prop-1-en-2-ylhex-5-ene-1,4-diol 170.13 5479111 BXGC0041178 Physordin C20H34O3 BRBJHQRWXQRMLL-PQGOTGDCSA-N OC/C=C(/[C@@H](C[C@H]1C(=C)[C@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C)O)\C InChI=1S/C20H34O3/c1-13(7-10-21)16(22)11-15-14(2)17(23)12-18-19(3,4)8-6-9-20(15,18)5/h7,15-18,21-23H,2,6,8-12H2,1,3-5H3/b13-7+/t15-,16+,17+,18-,20+/m0/s1 (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol 322.25 46873722 CHEMBL1173546 BXGC0041179 5-hydroxymethylisochroman-1-one C10H10O3 DNNSYXUCMMUSNY-UHFFFAOYSA-N OCc1cccc2c1CCOC2=O InChI=1S/C10H10O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,11H,4-6H2 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one 178.06 23725722 CHEMBL3397162 BXGC0041180 n.a C21H40O3 ZVTDEEBSWIQAFJ-JPMGXVIASA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)C InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10-/t20-/m1/s1 [(2R)-2-hydroxypropyl] (Z)-octadec-9-enoate 340.3 76960585 BXGC0041181 9-Oxonerolidol C15H24O2 NYBCPVODSGRKRC-MDWZMJQESA-N C=CC(CC/C=C(/CC(=O)C=C(C)C)\C)(O)C InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,17H,1,7,9,11H2,2-5H3/b13-8+ (6E)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one 236.18 5320333 BXGC0041182 Deoxyshikonin C16H16O4 VOMDIEGPEURZJO-UHFFFAOYSA-N CC(=CCCC1=CC(=O)c2c(C1=O)c(O)ccc2O)C InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione 272.1 98914 CHEMBL486627 BXGC0041183 Alisol A 24-Acetate C32H52O6 WXHUQVMHWUQNTG-JSWHPQHOSA-N CC(=O)O[C@@H](C(O)(C)C)[C@H](C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)O InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1 [(3R,4S,6R)-2,4-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate 532.38 76336194 CHEMBL3121587 BXGC0041184 macedonic acid C30H46O4 QWQDOXKORDLUFG-JKBYBQJKSA-N OC(=O)[C@@]1(C)CC2=C3C=C[C@H]4[C@@]([C@]3(C)CC[C@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(27(20,4)12-11-22(25)31)9-8-18-19-16-28(5,24(33)34)23(32)17-26(19,3)14-15-29(18,30)6/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,26-,27-,28-,29+,30+/m0/s1 (2S,3R,4aS,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid 470.34 193076 BXGC0041185 NERVONIN I C24H36O8 BFHFKHSUQILWLL-XGNFGCHASA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](O)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)O)(C)C)O)[C@@H](C2=C)O InChI=1S/C24H36O8/c1-10-13-7-14(31-11(2)25)18-23(6)16(28)8-15(27)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-21,27-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,19-,20-,21+,23+,24+/m1/s1 452.24 24862696 CHEMBL466557 BXGC0041186 Orthosiphol D C31H36O9 LSZJDNYREMWISO-FHGPSSOVSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C InChI=1S/C31H36O9/c1-8-29(6)15-20(40-26(35)19-12-10-9-11-13-19)24-30(7)16-21(38-17(2)32)25(34)28(4,5)22(30)14-23(39-18(3)33)31(24,37)27(29)36/h8-13,16,20,22-24,37H,1,14-15H2,2-7H3/t20-,22+,23-,24-,29+,30+,31+/m1/s1 [(2R,4R,4aS,4bR,8aR,10R,10aR)-6,10-diacetyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,8a,9,10-hexahydrophenanthren-4-yl] benzoate 552.24 44583689 CHEMBL448572 BXGC0041187 Montanine C17H19NO4 MKYLOMHWHWEFCT-AJNGGQMLSA-N CO[C@H]1C=C2[C@H]3CN([C@H]2C[C@@H]1O)Cc1c3cc2OCOc2c1 InChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/t12-,13-,14-,15-/m0/s1 301.13 11087935 50190649 CHEMBL1221863 BXGC0041188 Nostopeptin Bn920 C46H64N8O12 GSMBUVTZXAPMMN-QPFVWYQWSA-N CC(C[C@@H]1N=C(O)[C@@H](N=C([C@@H](N=C(O)C)CCC(=N)O)O)[C@@H](C)OC(=O)[C@@H](N=C([C@@H](N(C(=O)[C@@H](N2C(=O)[C@@H](N=C1O)CC[C@H]2O)Cc1ccccc1)C)Cc1ccc(cc1)O)O)C(C)C)C InChI=1S/C46H64N8O12/c1-24(2)21-33-41(60)49-32-18-20-37(58)54(44(32)63)35(23-28-11-9-8-10-12-28)45(64)53(7)34(22-29-13-15-30(56)16-14-29)42(61)51-38(25(3)4)46(65)66-26(5)39(43(62)50-33)52-40(59)31(48-27(6)55)17-19-36(47)57/h8-16,24-26,31-35,37-39,56,58H,1 (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide 920.46 10328447 CHEMBL258219 BXGC0041189 Lyclaninol C30H50O4 MRQRSMCZZRLXJG-AGTZBQNOSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)C[C@@H](O)[C@H](C3(C)C)O)C1)C)C InChI=1S/C30H50O4/c1-26(2)21-9-7-18-15-27(3)13-11-23-28(4,14-12-24(33)30(23,6)17-31)22(27)10-8-19(18)29(21,5)16-20(32)25(26)34/h7,19-25,31-34H,8-17H2,1-6H3/t19-,20+,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1 474.37 91895437 BXGC0041190 Harpagideacetate C17H26O10 WULASHYSJRHJKR-OGRUUTKISA-N OC[C@H]1O[C@@H](OC2OC=CC3C2C(COC(=O)C)CC3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-7(19)25-6-8-4-10(20)9-2-3-24-16(12(8)9)27-17-15(23)14(22)13(21)11(5-18)26-17/h2-3,8-18,20-23H,4-6H2,1H3/t8?,9?,10?,11-,12?,13-,14+,15-,16?,17+/m1/s1 [5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl]methyl acetate 390.15 5317967 BXGC0041191 n.a C21H28O9 ARJUJAMZTUUZNZ-AZVRUGFFSA-N OC[C@H]1O[C@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2C[C@H](C3=C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O9/c1-7-10-5-13(28-21-18(26)17(25)16(24)14(6-22)29-21)9(3)15(10)19-11(4-12(7)23)8(2)20(27)30-19/h10-19,21-26H,1-6H2/t10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,21-/m0/s1 424.17 BXGC0041192 Moslosooflavone C17H14O5 IHLSBQVBFDTNTC-UHFFFAOYSA-N COc1c(OC)cc(c2c1oc(cc2=O)c1ccccc1)O InChI=1S/C17H14O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-9,19H,1-2H3 5-hydroxy-7,8-dimethoxy-2-phenylchromen-4-one 298.08 188316 CHEMBL2235239 BXGC0041193 KUSHENOL S C20H20O5 GIFKZTHWWIZJET-SFHVURJKSA-N CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O)C InChI=1S/C20H20O5/c1-11(2)7-8-13-15(22)9-16(23)19-17(24)10-18(25-20(13)19)12-5-3-4-6-14(12)21/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 340.13 10854625 CHEMBL482042 BXGC0041194 [(1R)-1-(5,8-Dihydroxy-1,4-Dioxonaphthalen-2-Yl)-4-Methylpent-3-Enyl] Butanoate C20H22O6 FMXUZLUFNDEQPM-MRXNPFEDSA-N CCCC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C20H22O6/c1-4-5-17(24)26-16(9-6-11(2)3)12-10-15(23)18-13(21)7-8-14(22)19(18)20(12)25/h6-8,10,16,21-22H,4-5,9H2,1-3H3/t16-/m1/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] butanoate 358.14 10089766 CHEMBL8806 BXGC0041195 Boldine C19H21NO4 LZJRNLRASBVRRX-ZDUSSCGKSA-N COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1C InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol 327.15 10154 50202318 CHEMBL388342 BXGC0041196 (3S)-3beta,5beta-Dimethyl-4alpha-[[(2R)-3beta,5beta-dimethyl-4alpha-(hydroxymethyl)tetrahydrofuran-2beta-yl]oxymethyl]tetrahydrofuran-2-one C14H24O5 GGZMQQUHNRCSRE-QJUBZYJZSA-N OC[C@@H]1[C@@H](C)O[C@H]([C@H]1C)OC[C@@H]1[C@@H](C)OC(=O)[C@H]1C InChI=1S/C14H24O5/c1-7-12(10(4)18-13(7)16)6-17-14-8(2)11(5-15)9(3)19-14/h7-12,14-15H,5-6H2,1-4H3/t7-,8-,9+,10+,11-,12-,14+/m0/s1 (3S,4R,5R)-4-[[(2R,3S,4R,5R)-4-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]oxymethyl]-3,5-dimethyloxolan-2-one 272.16 102161308 BXGC0041197 Mesaconine C24H39NO9 GQRPJUIKGLHLLN-ZQPZIZOTSA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C24H39NO9/c1-25-8-21(9-31-2)11(26)6-12(32-3)23-10-7-22(29)18(27)13(10)24(30,19(28)20(22)34-5)14(17(23)25)15(33-4)16(21)23/h10-20,26-30H,6-9H2,1-5H3/t10-,11-,12+,13-,14+,15+,16-,17-,18-,19+,20+,21+,22-,23+,24-/m1/s1 485.26 101671037 BXGC0041198 Rutarin C20H24O10 JWWFVRMFYKPZNE-VVIWCBLHSA-N OC[C@H]1O[C@@H](Oc2c3O[C@@H](Cc3cc3c2oc(=O)cc3)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11+,13-,14+,15-,19+/m1/s1 (2S)-2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one 424.14 442149 BXGC0041199 Hayatidine C37H40N2O6 MYHQIVSWYXBWOC-VMPREFPWSA-N COc1ccc2cc1Oc1cc3c(cc1OC)CCN([C@H]3Cc1ccc(Oc3c4[C@H](C2)N(C)CCc4cc(c3O)OC)cc1)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 608.29 10393930 BXGC0041200 curculigine C C19H25Cl3O11 KGGBAMINDPCFIK-CWADMIAUSA-N COc1c(Cl)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1Cl)C)Cl InChI=1S/C19H25Cl3O11/c1-5-8(20)16(29-2)10(22)17(9(5)21)33-19-15(28)13(26)12(25)7(32-19)4-31-18-14(27)11(24)6(23)3-30-18/h6-7,11-15,18-19,23-28H,3-4H2,1-2H3/t6-,7-,11+,12-,13+,14-,15-,18+,19+/m1/s1 (2S,3R,4S,5S,6R)-2-(2,4,6-trichloro-3-methoxy-5-methylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 534.05 132568 BXGC0041201 5,8-Diethyldodecane C16H34 DGQRNAPEPDFOEX-UHFFFAOYSA-N CCCCC(CCC(CCCC)CC)CC InChI=1S/C16H34/c1-5-9-11-15(7-3)13-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3 5,8-diethyldodecane 226.27 520105 BXGC0041202 n.a C25H26O7 KDLWJPRQMJSOEH-GOSISDBHSA-N Oc1ccc(cc1)c1coc2c(c1=O)c1OC(C)(C)C=Cc1c(c2C[C@H](C(O)(C)C)O)O InChI=1S/C25H26O7/c1-24(2)10-9-15-20(28)16(11-18(27)25(3,4)30)22-19(23(15)32-24)21(29)17(12-31-22)13-5-7-14(26)8-6-13/h5-10,12,18,26-28,30H,11H2,1-4H3/t18-/m1/s1 438.17 BXGC0041203 n.a C23H35NO5 JQSUAFILVQFOIV-AEYAFFKOSA-N COC(=O)[C@@H]1C[C@]23C4=C([C@H](C[C@H]14)O)CC[C@@H]([C@@]13CC[C@](OC1)(O)CC)CN(C2)C InChI=1S/C23H35NO5/c1-4-23(27)8-7-21(13-29-23)14-5-6-15-18(25)9-16-17(20(26)28-3)10-22(21,19(15)16)12-24(2)11-14/h14,16-18,25,27H,4-13H2,1-3H3/t14-,16-,17-,18+,21-,22-,23+/m1/s1 405.25 BXGC0041204 galactosylmartynoside C37H50O20 WWMDKROTOPAYII-PJZDBMGCSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C37H50O20/c1-16-26(43)29(46)34(57-36-30(47)28(45)27(44)23(14-38)53-36)37(52-16)56-33-31(48)35(51-11-10-18-5-8-21(49-2)20(41)12-18)54-24(15-39)32(33)55-25(42)9-6-17-4-7-19(40)22(13-17)50-3/h4-9,12-13,16,23-24,26-41,43-48H,10-11,14-15H2,1-3H3/b9-6+ [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)pr 814.29 10795509 CHEMBL505103 BXGC0041205 2,5-Dihydroxy-3-(3-methyl-2-butenyl)-6-(3-methyl-3-butene-1-ynyl)benzaldehyde C17H18O3 OHAIZLWDWYVYPJ-UHFFFAOYSA-N O=Cc1c(C#CC(=C)C)c(O)cc(c1O)CC=C(C)C InChI=1S/C17H18O3/c1-11(2)5-7-13-9-16(19)14(8-6-12(3)4)15(10-18)17(13)20/h5,9-10,19-20H,3,7H2,1-2,4H3 2,5-dihydroxy-3-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)benzaldehyde 270.13 10801986 BXGC0041206 n.a C20H28O8 GTPYMQNYDRMGEN-FEAPNCMXSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C20H28O8/c1-8-6-12-14(9(2)11(8)4-5-21)15(23)10(3)19(12)28-20-18(26)17(25)16(24)13(7-22)27-20/h6,10,13,16-22,24-26H,4-5,7H2,1-3H3/t10-,13-,16-,17+,18-,19-,20+/m1/s1 396.18 BXGC0041207 (1S,2S)-1-Methyl-2-isopropenyl-6-isopropyl-1,2,3,4,7,8-hexahydronaphthalene-1-propanoic acid methyl ester C21H32O2 WTLNMWWJIYHSCH-RXVVDRJESA-N COC(=O)CC[C@@]1(C)[C@@H](CCC2=C1CCC(=C2)C(C)C)C(=C)C InChI=1S/C21H32O2/c1-14(2)16-7-10-19-17(13-16)8-9-18(15(3)4)21(19,5)12-11-20(22)23-6/h13-14,18H,3,7-12H2,1-2,4-6H3/t18-,21-/m0/s1 methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate 316.24 25227579 CHEMBL554697 BXGC0041208 n.a C16H20O4 JNHVWACAXZPGJO-UHFFFAOYSA-N CCCCCCc1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C16H20O4/c1-3-4-5-6-7-11-8-13(17)16-14(18)9-12(19-2)10-15(16)20-11/h8-10,18H,3-7H2,1-2H3 276.14 BXGC0041209 Lipidyl Pseudopterane B C39H56O8 ONLCMSPNILUOSH-USAGDTLLSA-N CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C InChI=1S/C39H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(40)47-37-30-25-33(46-39(30)43)35(27(4)5)32-24-29(38(42)44-6)31(45-32)23-28(26(2)3)36(37)41/h14-15,24-25,28,33,35-37,41H,2,4,7-13,16-23H2,1,3,5-6H3/b15-14-/t28-,33-,35+,36-,37-/m1/s1 652.4 25147564 BXGC0041210 n.a C15H24O JNBALBRLKPORBC-OSRDXIQISA-N C[C@@]12C=CC[C@@](C2)(O)[C@@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H24O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h4,6,11-12,16H,5,7-10H2,1-3H3/t11-,12+,14-,15+/m1/s1 220.18 BXGC0041211 n.a C26H28O14 WNWGXTCDXUBCRW-YIXNJMOWSA-N OCc1c(O[C@@H]2O[C@H](O[C@H]3OC[C@H]([C@H]([C@@H]3O)O)O)[C@H]([C@H]([C@@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1)C InChI=1S/C26H28O14/c1-8-2-3-9-10(4-8)16(29)11-5-14(12(6-27)18(31)15(11)17(9)30)38-25-22(35)20(33)23(36)26(40-25)39-24-21(34)19(32)13(28)7-37-24/h2-5,13,19-28,31-36H,6-7H2,1H3/t13-,19-,20+,21+,22+,23+,24-,25-,26+/m1/s1 564.15 BXGC0041212 n.a C30H42O14 LVUKQFJJYJVNPJ-NUHPOTNSSA-N OC[C@H]1O[C@@H](Oc2c(CC=C(C)C)cc(c(c2O)CC=C(C)C)[C@H](C(=O)O)OC(=O)C[C@](CC(=O)O)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H42O14/c1-14(2)6-8-16-10-18(27(28(39)40)43-21(34)12-30(5,41)11-20(32)33)17(9-7-15(3)4)22(35)26(16)44-29-25(38)24(37)23(36)19(13-31)42-29/h6-7,10,19,23-25,27,29,31,35-38,41H,8-9,11-13H2,1-5H3,(H,32,33)(H,39,40)/t19-,23-,24+,25-,27-,29+,30+/m1/s 626.26 BXGC0041213 n.a C20H26O5 TXTILWZRXPOUKA-NIHZBZNOSA-N COc1ccc(cc1)[C@H]([C@H](O)C)O[C@H]([C@@H](c1ccc(cc1)OC)O)C InChI=1S/C20H26O5/c1-13(21)20(16-7-11-18(24-4)12-8-16)25-14(2)19(22)15-5-9-17(23-3)10-6-15/h5-14,19-22H,1-4H3/t13-,14+,19+,20+/m1/s1 (1R,2R)-1-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-1-(4-methoxyphenyl)propan-2-ol 346.18 BXGC0041214 cis-Phytol C20H40O BOTWFXYSPFMFNR-QYLFUYDXSA-N OC/C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15-/t18-,19-/m1/s1 (Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol 296.31 6430833 BXGC0041215 n.a C49H70O15 CIGMCDVLUAGAMP-MPDLBWHDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C(=O)C=C3[C@@]4(C)CC[C@@]4([C@H]3[C@@H](C)[C@H](C)CC4)C)C)C2(C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C49H70O15/c1-23-11-14-46(5)17-18-48(7)26(34(46)24(23)2)20-29(53)41-47(6)15-13-33(45(3,4)32(47)12-16-49(41,48)8)63-43-39(58)37(56)40(30(21-50)61-43)64-44-38(57)36(55)35(54)31(62-44)22-60-42(59)25-9-10-27(51)28(52)19-25/h9-10,12,19-20,23-24,30-31,3 898.47 BXGC0041216 3',4'-Dimethylacetophenone C10H12O WPRAXAOJIODQJR-UHFFFAOYSA-N CC(=O)c1ccc(c(c1)C)C InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6H,1-3H3 1-(3,4-dimethylphenyl)ethanone 148.09 77193 CHEMBL549898 BXGC0041217 n.a C14H16O3 CYLYMTRKWBRVFY-YEBSBPBLSA-N C/C=C/C=C/[C@@H]1OCc2c([C@H]1O)cccc2O InChI=1S/C14H16O3/c1-2-3-4-8-13-14(16)10-6-5-7-12(15)11(10)9-17-13/h2-8,13-16H,9H2,1H3/b3-2+,8-4+/t13-,14+/m0/s1 232.11 BXGC0041218 2-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)Acetic Acid C9H10O5 CGQCWMIAEPEHNQ-UHFFFAOYSA-N COc1cc(ccc1O)C(C(=O)O)O InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid 198.05 1245 CHEMBL1256396 BXGC0041219 clemastanin B C32H44O16 PBLWZMSRSJTRHJ-NCIRKIHRSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol 684.26 10009802 BXGC0041220 sporidesmin C18H20ClN3O6S2 QTONANGUNATZOU-ICTVWZTPSA-N COc1c2N(C)[C@H]3[C@](c2cc(c1OC)Cl)(O)[C@H]([C@@]12N3C(=O)[C@@](C)(SS1)N(C2=O)C)O InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1 473.05 99596 BXGC0041221 alpha-copaene C15H24 VLXDPFLIRFYIME-ZPWMNFGTSA-N CC(C1CC[C@@]2(C3C1C2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m1/s1 204.19 442355 BXGC0041222 n.a C9H16S4 LNLPZTXIDLLSJF-VIFPVBQESA-N C=CCSSC[C@@H](SSCC=C)C InChI=1S/C9H16S4/c1-4-6-10-12-8-9(3)13-11-7-5-2/h4-5,9H,1-2,6-8H2,3H3/t9-/m0/s1 252.01 BXGC0041223 n.a C30H52O3 PYXFVCFISTUSOO-MFCCFSRESA-N CC(=CCC[C@]([C@@H]1CC[C@]2([C@H]1[C@H](O)C[C@@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21-,22-,23+,24-,25-,27+,28-,29+,30-/m1/s1 460.39 BXGC0041224 HEPTANOIC ACID C7H14O2 MNWFXJYAOYHMED-AXMARENNSA-N O([2H])C(=O)C(C(C(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H] InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/i1D3,2D2,3D2,4D2,5D2,6D2/hD deuterio 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecadeuterioheptanoate 130.1 10374573 BXGC0041225 (+)-7-Acetylraphidecursinol B C25H32O8 ZFRZPRJLJSQUNP-CMJOXMDJSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)OC(=O)C)C InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3/t15-,23+/m1/s1 [(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propyl] acetate 460.21 76317394 CHEMBL3104953 BXGC0041226 8beta-C-Glucopyranosyl-5,7-dihydroxy-2-isopropylchromone C18H22O9 GFMIWSFTWTWABA-FMBSHMROSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)C(C)C)O InChI=1S/C18H22O9/c1-6(2)10-4-9(22)12-7(20)3-8(21)13(17(12)26-10)18-16(25)15(24)14(23)11(5-19)27-18/h3-4,6,11,14-16,18-21,23-25H,5H2,1-2H3/t11-,14-,15+,16-,18+/m1/s1 5,7-dihydroxy-2-propan-2-yl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 382.13 5317688 CHEMBL463692 BXGC0041227 dihydroxydianthrone C30H18O10 JPMRHWLJLNKRTJ-FGZHOGPDSA-N Oc1cccc2c1C(=O)c1c([C@@H]2[C@@H]2c3cccc(c3C(=O)c3c2cc(cc3O)C(=O)O)O)cc(cc1O)C(=O)O InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22-/m1/s1 (9R)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid 538.09 92826 BXGC0041228 n.a C27H40O9 PCRIYRYJISADPS-FTVODURRSA-N C=C1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@H]1[C@H](O)C(=O)[C@]3([C@]([C@@H]1CC2)(C)[C@H](O)[C@@H]([C@@H]([C@@H]3O)O)O)O)C InChI=1S/C27H40O9/c1-11-5-8-26(35-10-11)12(2)17-15(36-26)9-14-16-13(6-7-24(14,17)3)25(4)21(31)19(29)20(30)23(33)27(25,34)22(32)18(16)28/h12-21,23,28-31,33-34H,1,5-10H2,2-4H3/t12-,13+,14+,15-,16-,17-,18-,19+,20-,21+,23-,24-,25-,26+,27-/m0/s1 508.27 BXGC0041229 Friedeline C30H50O OFMXGFHWLZPCFL-SVRPQWSVSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 426.39 91472 50241943 CHEMBL485998 BXGC0041230 cis-Vitispirane C13H20O DUPDJVDPPBFBPL-AAEUAGOBSA-N C[C@H]1CC[C@]2(O1)C(=C)C=CCC2(C)C InChI=1S/C13H20O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h5-6,11H,1,7-9H2,2-4H3/t11-,13-/m0/s1 (2S,5R)-2,6,6-trimethyl-10-methylidene-1-oxaspiro[4.5]dec-8-ene 192.15 91748031 BXGC0041231 Laurenobiolide C17H22O4 ORJVLIMAQARNOU-LXNAOKSISA-N CC(=O)O[C@H]1/C=C(\C)/CC/C=C(/CC2C1C(=C)C(=O)O2)\C InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h7-8,14-16H,3,5-6,9H2,1-2,4H3/b10-8+,11-7+/t14-,15?,16?/m0/s1 [(4S,5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate 290.15 44602428 BXGC0041232 n.a C21H22O8 WMZBYVNQADXHMK-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)ccc2c3ccc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O8/c1-27-15-8-13(28-21-20(26)19(25)18(24)16(9-22)29-21)7-11-3-2-10-6-12(23)4-5-14(10)17(11)15/h2-8,16,18-26H,9H2,1H3/t16-,18-,19+,20-,21-/m1/s1 402.13 BXGC0041233 n.a C62H100O24 SVKCWFDZGPCWRM-IZZUCYNBSA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)C)O[C@H]1[C@H](OC)C[C@@H](O[C@@H]1C)O[C@@H]1CC[C@]2(C(=CC[C@]3([C@@H]2C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]2([C@ InChI=1S/C62H100O24/c1-29(2)30(3)21-45(65)82-44-27-43-58(9)17-16-37(22-36(58)15-18-61(43,70)62(71)20-19-60(69,35(8)64)59(44,62)10)80-46-23-38(72-11)53(31(4)76-46)83-47-24-39(73-12)54(32(5)77-47)84-48-25-40(74-13)55(33(6)78-48)85-49-26-41(75-14)56(34(7)79- 1228.66 BXGC0041234 n.a C82H50O51 QTCMAUFCWPWEDU-GLHJZUKFSA-N Oc1c(O)c2c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@@H](COC(=O)c2c(c1O)[C@H]1[C@@H]2OC(=O)c4c1c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H]2OC(=O)c5cc(O)c(c(c5c5c(C(=O)OC[C@H]2OC(=O)c2c(c4c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c5O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@@H]3[C@H]3 InChI=1S/C82H50O51/c83-13-1-8-20(46(93)41(13)88)21-9(2-14(84)42(89)47(21)94)76(117)128-67-18(6-124-73(8)114)126-74(115)10-3-15(85)43(90)48(95)22(10)26-36-28(54(101)62(109)52(26)99)29-38-33(59(106)65(112)55(29)102)34(69(130-79(38)120)71(67)132-80(36)121)32 1850.13 BXGC0041235 Isoconiferin C16H22O8 JOIDTHZGWZZGMU-FAOXUISGSA-N OC[C@H]1O[C@@H](OC/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 342.13 10914828 CHEMBL3581237 BXGC0041236 Hyperquinone A C20H26O4 DKHGNFGXIABPML-UHFFFAOYSA-N CCC(=O)C1=C(O)C2=C(C(C1=O)(C)CC=C(C)C)OC(C=C2)(C)C InChI=1S/C20H26O4/c1-7-14(21)15-16(22)13-9-10-19(4,5)24-18(13)20(6,17(15)23)11-8-12(2)3/h8-10,22H,7,11H2,1-6H3 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-propanoylchromen-7-one 330.18 11759310 CHEMBL459622 BXGC0041237 tryptophol acetate C12H13NO2 KAWBLROQFPLJEU-UHFFFAOYSA-N CC(=O)OCCc1c[nH]c2c1cccc2 InChI=1S/C12H13NO2/c1-9(14)15-7-6-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3 2-(1H-indol-3-yl)ethyl acetate 203.09 588705 BXGC0041238 n.a C40H75NO9 HOMYIYLRRDTKAA-XQCBHHHNSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33-, 713.54 BXGC0041239 n.a C30H46O5 NSLGONDVJPFEEN-HDIQXJTLSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CC[C@H]([C@@]1(C)C(=O)O)O)C(=O)O InChI=1S/C30H46O5/c1-17(2)18-9-14-30(25(34)35)16-15-27(4)19(23(18)30)7-8-20-26(3)12-11-22(31)29(6,24(32)33)21(26)10-13-28(20,27)5/h18-23,31H,1,7-16H2,2-6H3,(H,32,33)(H,34,35)/t18-,19+,20+,21-,22+,23+,26+,27+,28+,29-,30-/m0/s1 486.33 BXGC0041240 Atenolol C14H22N2O3 METKIMKYRPQLGS-UHFFFAOYSA-N OC(COc1ccc(cc1)CC(=N)O)CNC(C)C InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide 266.16 2249 DB00335 25753 CHEMBL24 BXGC0041241 (E)-4''-Hydroxyglobularinin C24H30O13 OBNYZGVKISJJRK-UAMYCEOTSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](O)(COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O13/c25-9-14-18(29)19(30)20(31)23(36-14)37-22-16-13(7-8-34-22)17(28)21(32)24(16,33)10-35-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-33H,9-10H2/b6-3+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24+/m1/s1 [(1S,4aR,5S,6S,7R,7aS)-5,6,7-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 526.17 100913914 BXGC0041242 Yadanziolide C C34H46O17 HOEZNQMKHRGGTI-AUCRWSIHSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45C3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(\C(O)(C)C)/C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(36)51-24-26-33-11-47-34(26,30(44)46-6)27(42)23(41)25(33)32(5)9-15(19(37)13(2)14(32)8-17(33)50-28(24)43)48-29-22(40)21(39)20(38)16(10-35)49-29/h7,9,13-14,16-17,20-27,29,35,38-42,45H,8,10-11H2,1-6H3/b12-7-/t13-,14-,16 726.27 10462626 BXGC0041243 n.a C40H56O6 FFSKZYCAMGRBHN-DLZDYNGOSA-N OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O InChI=1S/C40H56O6/c1-28(16-12-18-30(3)34(44)26-40-37(6,7)23-33(43)25-39(40,9)46-40)14-10-11-15-29(2)17-13-19-31(27-41)20-21-35-36(4,5)22-32(42)24-38(35,8)45/h10-20,32-33,41-43,45H,22-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,31-19-/t21-,32-,33 632.41 BXGC0041244 12,14,14-Trimethyl-3,6,9-trioxapentadecan-1-ol C15H32O4 CQOVUZIFCWPUOD-UHFFFAOYSA-N OCCOCCOCCOCCC(CC(C)(C)C)C InChI=1S/C15H32O4/c1-14(13-15(2,3)4)5-7-17-9-11-19-12-10-18-8-6-16/h14,16H,5-13H2,1-4H3 2-[2-[2-(3,5,5-trimethylhexoxy)ethoxy]ethoxy]ethanol 276.23 545734 BXGC0041245 Miyabenol C C42H32O9 OBOUYBKGROJMIK-XRBKDVKHSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)c3c(c1)[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(/C=C/c1ccc(cc1)O)cc(c2)O InChI=1S/C42H32O9/c43-28-9-2-22(3-10-28)1-4-25-15-33(48)21-36-38(25)39(41(50-36)24-7-13-30(45)14-8-24)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-5-11-29(44)12-6-23/h1-21,37,39-41,43-49H/b4-1+/t37-,39+,40+,41-/m1/s1 5-[(2R,3R)-7-hydroxy-5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 680.2 102004665 BXGC0041246 Beiwutine C32H43NO12 URKUYKQQXBYRGC-MZUAOPDHSA-N COC[C@@]12CN(C)C3[C@]4(C2[C@@H](O)[C@@H]3[C@@]2(C3[C@@]4(O)C[C@]([C@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@@H]1O)OC InChI=1S/C32H43NO12/c1-15(34)45-32-19-20(36)21-28(14-41-3)13-33(2)23(19)31(21,18(42-4)11-17(28)35)30(40)12-29(39,26(43-5)24(32)37)25(22(30)32)44-27(38)16-9-7-6-8-10-16/h6-10,17-26,35-37,39-40H,11-14H2,1-5H3/t17-,18-,19-,20-,21?,22?,23?,24-,25-,26-,28-,29- 633.28 50989178 BXGC0041247 lanatoside C C49H76O20 JAYAGJDXJIDEKI-YBYZECQXSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(C2)CCC2C3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23, [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydro 984.49 5702228 CHEMBL3039124 BXGC0041248 9a-O-methylstemoenonine C23H29NO7 AYAJDGKYRMESJM-SBBDGTHUSA-N CC[C@H]1[C@H]2[C@H](O[C@@]31C=C(C(=O)O3)C)CCCN1[C@@]2(OC)C(=O)C=C1[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C23H29NO7/c1-5-14-19-16(30-22(14)11-13(3)21(27)31-22)7-6-8-24-15(10-18(25)23(19,24)28-4)17-9-12(2)20(26)29-17/h10-12,14,16-17,19H,5-9H2,1-4H3/t12-,14-,16+,17-,19-,22-,23+/m0/s1 431.19 24897175 CHEMBL482671 BXGC0041249 (24S)-pseudo-ginsenoside F11 C42H72O14 JBGYSAVRIDZNKA-WBQAOMMUSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25 800.49 21637586 CHEMBL509047 BXGC0041250 n.a C40H58O3 BIBGDGLMCHASQA-KMYANKPYSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/CC[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H58O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-22,34-35,41-42H,23-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40 586.44 BXGC0041251 Ramentaceone C11H8O3 OZUSCVSONBBWOR-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)C=CC2=O InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3 5-hydroxy-7-methylnaphthalene-1,4-dione 188.05 26905 50107009 CHEMBL430853 BXGC0041252 Isoneochamaejasmin A C30H22O10 RNQBLQALVMHBKH-JXALSKIBSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29-,30+ (2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 542.12 12991583 BXGC0041253 n.a C30H50O MFVJCHSUSSRHRH-AIRAMVRTSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2([C@H]1CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h20-23H,9-19H2,1-8H3/t20-,21-,22+,23+,27-,28-,29-,30+/m0/s1 426.39 CHEMBL4166856 BXGC0041254 oxytropisoflavan B C17H20O6 WOKRCELVQNEUAD-BTDLBPIBSA-N COc1c(OC)ccc(c1O)[C@@H]1COC2=CC(=O)CC[C@@]2(C1)O InChI=1S/C17H20O6/c1-21-13-4-3-12(15(19)16(13)22-2)10-8-17(20)6-5-11(18)7-14(17)23-9-10/h3-4,7,10,19-20H,5-6,8-9H2,1-2H3/t10-,17-/m0/s1 (3R,4aS)-4a-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4,5,6-tetrahydro-2H-chromen-7-one 320.13 46918734 CHEMBL1215436 BXGC0041255 3alpha-[(Z)-3-(3-Methoxy-4-hydroxyphenyl)acryloyloxy]-14,15-didehydrotaraxerane C40H58O4 HKZGZNSIWGBZTM-ICRPMCFSSA-N COc1cc(/C=C\C(=O)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@]3(C2=CC[C@@]2([C@H]3CC(C)(C)CC2)C)C)C)C)ccc1O InChI=1S/C40H58O4/c1-35(2)22-23-37(5)18-14-30-39(7)19-15-29-36(3,4)33(44-34(42)13-11-26-10-12-27(41)28(24-26)43-9)17-21-38(29,6)31(39)16-20-40(30,8)32(37)25-35/h10-14,24,29,31-33,41H,15-23,25H2,1-9H3/b13-11-/t29-,31+,32+,33+,37-,38-,39-,40+/m0/s1 [(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 602.43 10008769 CHEMBL507879 BXGC0041256 n.a C21H24O5 GRBCXNICXUJJIW-KGLIPLIRSA-N COc1cc(ccc1OC)C[C@H]([C@@H](C(=O)c1ccc2c(c1)OCO2)C)C InChI=1S/C21H24O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14H,9,12H2,1-4H3/t13-,14+/m1/s1 356.16 BXGC0041257 (-)-longifolene C15H24 PDSNLYSELAIEBU-XPCVCDNBSA-N C=C1[C@@H]2CC[C@@H]3[C@@]1(C)CCCC([C@H]23)(C)C InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m0/s1 204.19 1201520 BXGC0041258 n.a C6H12O3 SQYNKIJPMDEDEG-FPFOFBBKSA-N C[C@@H]1O[C@H](C)O[C@@H](O1)C InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3/t4-,5+,6- 132.08 BXGC0041259 n.a C42H66O13 BZYPXVLQGFSNFQ-FVYHMAAWSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)C)O)O InChI=1S/C42H66O13/c1-22(44)53-32-25(45)19-52-35(30(32)47)55-33-26(46)20-51-34(31(33)48)54-29-11-12-38(4)27(39(29,5)21-43)10-13-41(7)28(38)9-8-23-24-18-37(2,3)14-16-42(24,36(49)50)17-15-40(23,41)6/h8,24-35,43,45-48H,9-21H2,1-7H3,(H,49,50)/t24-,25+,26-,27+ 778.45 BXGC0041260 8-hydroxycoumarin C9H6O3 DPTUTXWBBUARQB-UHFFFAOYSA-N O=c1ccc2c(o1)c(O)ccc2 InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H 8-hydroxychromen-2-one 162.03 122783 8CM CHEMBL389988 BXGC0041261 SOLANIGROSIDE E C55H88O28 ZLDXDSLOWPJHII-IQPMVHIZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2[C@@H](O)[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)OC(=O)[C@@H](C[C@@H]3O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([ InChI=1S/C55H88O28/c1-18-12-29(60)55(83-47(18)71)19(2)30-43(82-55)36(65)31-23-7-6-21-13-22(8-10-53(21,4)24(23)9-11-54(30,31)5)75-51-45(80-50-40(69)37(66)32(61)20(3)74-50)41(70)42(28(15-57)77-51)78-52-46(81-49-39(68)34(63)26(59)17-73-49)44(35(64)27(14-56)7 1196.55 16083119 CHEMBL501125 BXGC0041262 2-[(E)-2-(4-hydroxyphenyl)-1-methoxycarbonyl-ethenyl]-1H-indole-3-carboxylic Acid C19H15NO5 QYJQBWBZFOEMII-GXDHUFHOSA-N COC(=O)/C(=C/c1ccc(cc1)O)/c1[nH]c2c(c1C(=O)O)cccc2 InChI=1S/C19H15NO5/c1-25-19(24)14(10-11-6-8-12(21)9-7-11)17-16(18(22)23)13-4-2-3-5-15(13)20-17/h2-10,20-21H,1H3,(H,22,23)/b14-10+ 2-[(E)-1-(4-hydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-1H-indole-3-carboxylic acid 337.1 10735662 BXGC0041263 terminolic acid C30H48O6 IDQVFXZQPGAVAM-GGVBUJAJSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 12314613 CHEMBL518567 BXGC0041264 n.a C48H82O19 CYPYEPJSRSWKLA-FUJAQZIBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-14-47(7,67-42-38(61)35(58)32(55)26(19-50)63-42)29-13-15-46(6)22-11-12-28-44(3,4)40(24(52)17-45(28,5)23(22)16-30(53)48(29,46)8)66-43-39(36(59)33(56)27(20-51)64-43)65-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11- 962.55 BXGC0041265 ABTUXHHGWUMMDY-ZMDWBYSWSA-N C23H38O2 ABTUXHHGWUMMDY-ZMDWBYSWSA-N CCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3/b9-8+,12-11+,15-14+,18-17+ methyl (6E,9E,12E,15E)-docosa-6,9,12,15-tetraenoate 346.29 5362672 BXGC0041266 (S)-8-Oxolinalool C10H16O2 HRVZNWRZLYDLBU-OLKPEBQYSA-N O=C/C(=C/CC[C@@](C=C)(O)C)/C InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+/t10-/m1/s1 (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienal 168.12 101794462 BXGC0041267 n.a C21H30O4 VJMBDMNFDPJFGJ-BHVCSQLQSA-N CO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C InChI=1S/C21H30O4/c1-11(2)14-17(22)15-12(25-6)10-13-20(3,4)8-7-9-21(13,5)16(15)19(24)18(14)23/h11-13,23H,7-10H2,1-6H3/t12-,13+,21+/m1/s1 346.21 CHEMBL505683 BXGC0041268 4-O-Feruloyl quinic acid C17H20O9 VTMFDSJJVNQXLT-VEHXKUGBSA-N COc1cc(/C=C/C(=O)OC2[C@@H](O)CC(C[C@@H]2O)(O)C(=O)O)ccc1O InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m0/s1 (3S,5S)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 368.11 101024370 BXGC0041269 sugikurojin E C22H32O4 AMKZEPMOTWRTSJ-FCIYXJNOSA-N CC(=O)O[C@H]1[C@H](O)c2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O InChI=1S/C22H32O4/c1-12(2)14-10-15-16(11-17(14)24)22(6)9-7-8-21(4,5)20(22)19(18(15)25)26-13(3)23/h10-12,18-20,24-25H,7-9H2,1-6H3/t18-,19+,20+,22-/m1/s1 [(4bS,8aS,9R,10R)-3,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate 360.23 11624685 BXGC0041270 1-3-butanediol C4H6O2 SOUQQULCJWMVSI-UHFFFAOYSA-N [O-]CCC(=O)[CH2+] InChI=1S/C4H6O2/c1-4(6)2-3-5/h1-3H2 3-oxobutan-1-olate 86.04 53630514 BXGC0041271 Corosolic Acid Methyl Ester C31H50O4 BRZWXKGDPAZBLF-OKUTUCSLSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)C)C InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 486.37 14109751 CHEMBL394202 BXGC0041272 Kaur-16-ene-7alpha,15beta-diol C20H32O2 FTVYIGFDKBCHHQ-GWQPBEPRSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)[C@H](O)C[C@H]1[C@@]3(C)CCCC1(C)C InChI=1S/C20H32O2/c1-12-13-6-7-14-19(4)9-5-8-18(2,3)15(19)10-16(21)20(14,11-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15-,16-,17-,19+,20-/m1/s1 304.24 102331306 CHEMBL3426518 BXGC0041273 n.a C30H48O2 YZWJBLKYECYVAO-CYDBUDFLSA-N OC[C@]12CC=C3[C@@]([C@@H]2CC(CC1)(C)C)(C)CC[C@@H]1[C@@]3(C)CC[C@H]2[C@]1(C)CCC(=O)C2(C)C InChI=1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23,31H,8-9,11-19H2,1-7H3/t20-,21+,23+,27+,28-,29-,30+/m1/s1 440.37 BXGC0041274 2,4-Patchouladiene C15H22 DPHLFUXQEZYZAP-UHFFFAOYSA-N CC1=C2CC3C(C2(C=C1)C(C)CC3)(C)C InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-12H,5-6,9H2,1-4H3 202.17 74819450 BXGC0041275 Sorghumol C30H50O VWYANPOOORUCFJ-RLUCXGOASA-N CC([C@H]1CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC=C2[C@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1 (3R,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 426.39 91885232 BXGC0041276 STIPULEANOSIDE R2 METHYL ESTER C54H86O23 IEWLKNYJNWFEKE-KPUFRCRSSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O[C@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)OC)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O) InChI=1S/C54H86O23/c1-49(2)15-17-54(48(68)77-46-38(65)35(62)32(59)26(21-56)72-46)18-16-52(6)23(24(54)19-49)9-10-29-51(5)13-12-30(50(3,4)28(51)11-14-53(29,52)7)73-47-39(66)40(74-45-37(64)34(61)31(58)25(20-55)70-45)41(42(76-47)43(67)69-8)75-44-36(63)33(60)2 1102.56 52945762 CHEMBL1288835 BXGC0041277 n.a C26H34O10 FPJFPMQEUVMUKU-OFACGHKHSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O InChI=1S/C26H34O10/c1-12-23(30)24(31)25(32)26(36-12)35-11-17-15(10-27)6-14-8-21(34-3)19(29)9-16(14)22(17)13-4-5-18(28)20(7-13)33-2/h4-5,7-9,12,15,17,22-32H,6,10-11H2,1-3H3/t12-,15-,17-,22-,23-,24+,25+,26-/m0/s1 506.22 BXGC0041278 4,8-Dimethyl-1,7-nonadien-4-ol C11H20O PWEXDCWJSFTGOP-UHFFFAOYSA-N C=CCC(CCC=C(C)C)(O)C InChI=1S/C11H20O/c1-5-8-11(4,12)9-6-7-10(2)3/h5,7,12H,1,6,8-9H2,2-4H3 4,8-dimethylnona-1,7-dien-4-ol 168.15 536461 BXGC0041279 mahmoodin C30H38O8 HGUQPCAWIZIAKO-GALXXUDFSA-N OCCO[C@]1(OC(=O)C=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)c1cocc1 InChI=1S/C30H38O8/c1-18(32)37-24-15-21-26(2,3)23(33)8-10-27(21,4)20-7-11-28(5)22(29(20,24)6)16-25(34)38-30(28,36-14-12-31)19-9-13-35-17-19/h8-10,13,16-17,20-21,24,31H,7,11-12,14-15H2,1-6H3/t20-,21+,24-,27-,28-,29-,30+/m1/s1 526.26 126566 CHEMBL488927 BXGC0041280 Deoxycaesaldekarin C C21H30O3 YUAQBFTWNHXSHR-MEOKCCQFSA-N CC(=O)O[C@@]1(C)CCC[C@]2([C@H]1CC[C@@H]1[C@@H]2Cc2c([C@@H]1C)cco2)C InChI=1S/C21H30O3/c1-13-15-6-7-19-20(3,9-5-10-21(19,4)24-14(2)22)17(15)12-18-16(13)8-11-23-18/h8,11,13,15,17,19H,5-7,9-10,12H2,1-4H3/t13-,15+,17+,19-,20-,21+/m1/s1 [(4S,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl] acetate 330.22 73354919 CHEMBL2381691 BXGC0041281 n.a C30H46O4 XKQWCXZBGYAMAP-AFDPAUOFSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@]1([C@H]2C=CC2=C3[C@](CC[C@@]12C)(C)CC[C@@](C3)(C)C(=O)O)C)C InChI=1S/C30H46O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7-8,21-23,31-32H,9-18H2,1-6H3,(H,33,34)/t21-,22+,23+,25-,26-,27+,28+,29-,30+/m1/s1 470.34 BXGC0041282 8alpha-Ethoxyprecriwelline C20H25NO5 KLPOJDWFOJJRDU-CYZGAOKHSA-N CCO[C@H]1O[C@H]2CN([C@@H]3[C@@]2(c2c1cc1OCOc1c2)C=C[C@@H](C3)OC)C InChI=1S/C20H25NO5/c1-4-23-19-13-8-15-16(25-11-24-15)9-14(13)20-6-5-12(22-3)7-17(20)21(2)10-18(20)26-19/h5-6,8-9,12,17-19H,4,7,10-11H2,1-3H3/t12-,17-,18-,19-,20-/m0/s1 359.17 15483834 BXGC0041283 CRASSOCOLIDE C C22H32O5 MYSVBLKFHOXPIV-GFYKMQRRSA-N CC(=O)O[C@H]1C[C@H]2[C@H](C/C(=C/CC/C(=C/CC[C@@]1(C)O)/C)/C)OC(=O)C2=C InChI=1S/C22H32O5/c1-14-8-6-9-15(2)12-19-18(16(3)21(24)27-19)13-20(26-17(4)23)22(5,25)11-7-10-14/h9-10,18-20,25H,3,6-8,11-13H2,1-2,4-5H3/b14-10+,15-9+/t18-,19+,20+,22-/m1/s1 [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate 376.22 11995174 CHEMBL462999 BXGC0041284 [(8S,9R)-8-(2-Acetyloxypropan-2-Yl)-2-Oxo-8,9-Dihydrofuro[2,3-H]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate C21H22O7 FFCDTHIJWHJUQJ-JZWAJAMXSA-N C/C=C(\C(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)C)(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1 [(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate 386.14 5317013 CHEMBL1302068 BXGC0041285 curcumenolactone C C15H20O4 LKCVEORRYWUEAO-YRVVTGAMSA-N CC(=O)CC[C@@H]1[C@@H]2[C@@]1(C)C[C@@]1(C(=C2)C(C)C(=O)O1)O InChI=1S/C15H20O4/c1-8(16)4-5-10-12-6-11-9(2)13(17)19-15(11,18)7-14(10,12)3/h6,9-10,12,18H,4-5,7H2,1-3H3/t9?,10-,12-,14+,15-/m1/s1 (4aR,5R,5aS,6aR)-6a-hydroxy-3,5a-dimethyl-5-(3-oxobutyl)-3,4a,5,6-tetrahydrocyclopropa[f][1]benzofuran-2-one 264.14 101110756 BXGC0041286 Chavicol acetate C11H12O2 AXHHVVBUOKYKJO-UHFFFAOYSA-N C=CCc1ccc(cc1)OC(=O)C InChI=1S/C11H12O2/c1-3-4-10-5-7-11(8-6-10)13-9(2)12/h3,5-8H,1,4H2,2H3 (4-prop-2-enylphenyl) acetate 176.08 523825 CHEMBL108937 BXGC0041287 (1R,9S,10R,11S)-10-bromo-1,4,8,11-tetramethyl-bicyclo[5.4.0]undeca-3,7-dien-9-ol C15H23BrO IQWBLQKYJOBMDF-ZGKBOVNRSA-N CC1=CC[C@]2(C(=C(C)[C@H]([C@@H]([C@@H]2C)Br)O)CC1)C InChI=1S/C15H23BrO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13-14,17H,5-6,8H2,1-4H3/t11-,13+,14+,15+/m0/s1 (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol 298.09 11688022 BXGC0041288 N-Isobutyl-2E,4E,8Z-Decatrienamide C14H23NO OCUXKVCDBHKIIP-QYHQRLDKSA-N C/C=C\CC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,15,16)/b5-4-,9-8+,11-10+ (2E,4E,8Z)-N-(2-methylpropyl)deca-2,4,8-trienamide 221.18 14427412 50379797 CHEMBL2011544 BXGC0041289 Alisol N 23-acetate C32H50O6 PGURRWRAZQDMEZ-UZJZKKKOSA-N CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2[C@H](O)[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C32H50O6/c1-17(16-20(37-18(2)33)27-29(5,6)38-27)19-10-14-31(8)23(19)24(35)25(36)26-30(7)13-12-22(34)28(3,4)21(30)11-15-32(26,31)9/h17,20-21,24-27,35-36H,10-16H2,1-9H3/t17-,20+,21+,24+,25+,26+,27-,30+,31+,32+/m1/s1 [(1S,3R)-3-[(5R,8S,9S,10S,11R,12S,14R)-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate 530.36 100936567 BXGC0041290 Tuliposide A C11H18O8 SQRUWMQAWMLKPR-UHFFFAOYSA-N OCCC(=C)C(=O)OC1OC(CO)C(C(C1O)O)O InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2 [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-2-methylidenebutanoate 278.1 4480901 BXGC0041291 glucoraphanin C12H23NO10S3 GMMLNKINDDUDCF-BYNGITTOSA-N OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/CCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfinyl-N-sulfooxypentanimidothioate 437.05 6602383 BXGC0041292 n.a C20H30O2 QKYDQSUAFNWVTI-MILMJNAHSA-N O=C1CC[C@]2(C(=C1)CC[C@@]1([C@@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C)C)C InChI=1S/C20H30O2/c1-18-10-7-14(21)12-13(18)6-9-19(2)15-4-5-17(22)20(15,3)11-8-16(18)19/h12,15-17,22H,4-11H2,1-3H3/t15-,16-,17+,18+,19+,20+/m1/s1 302.22 BXGC0041293 Corchoionoside C C19H30O8 SWYRVCGNMNAFEK-OKHOETTFSA-N OC[C@H]1O[C@@H](O[C@H](/C=C/[C@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19-/m0/s1 (4R)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 386.19 11165077 CHEMBL520291 BXGC0041294 Iristectorin A C23H24O12 HFODKTZIQVSGJO-ZTATXHNCSA-N OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1 5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 11968629 CHEMBL511453 BXGC0041295 N-methylcytisine C12H16N2O CULUKMPMGVXCEI-ZJUUUORDSA-N CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1 InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m1/s1 204.13 1278189 BXGC0041296 Dimethylionone C15H24O UNAJREJGSQDJGU-ZRDIBKRKSA-N CCC(=O)/C(=C/C1C(=CCCC1(C)C)C)/C InChI=1S/C15H24O/c1-6-14(16)12(3)10-13-11(2)8-7-9-15(13,4)5/h8,10,13H,6-7,9H2,1-5H3/b12-10+ (E)-2-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one 220.18 6441344 BXGC0041297 n.a C16H14O2 QWSMFABRHFQKRZ-UHFFFAOYSA-N OC(=O)C1=CC=C(C1)C1=CC=C(C1)C1=CC=CC1 InChI=1S/C16H14O2/c17-16(18)15-8-7-14(10-15)13-6-5-12(9-13)11-3-1-2-4-11/h1-3,5-8H,4,9-10H2,(H,17,18) 238.1 BXGC0041298 n.a C15H26Br2O2 HETKQJWBRYLJQV-MXYBEHONSA-N C=C[C@](CC[C@H]([C@]1(C)CC[C@@H](C(O1)(C)C)Br)Br)(O)C InChI=1S/C15H26Br2O2/c1-6-14(4,18)9-7-12(17)15(5)10-8-11(16)13(2,3)19-15/h6,11-12,18H,1,7-10H2,2-5H3/t11-,12+,14+,15-/m0/s1 396.03 BXGC0041299 3-hexene-2,5-dione C6H8O2 OTSKZNVDZOOHRX-ARJAWSKDSA-N CC(=O)/C=C\C(=O)C InChI=1S/C6H8O2/c1-5(7)3-4-6(2)8/h3-4H,1-2H3/b4-3- (Z)-hex-3-ene-2,5-dione 112.05 5354485 BXGC0041300 n.a C18H28O9 OWQQMQRFNZHYAU-MYWGYQQTSA-N OCCCc1ccc(c(c1)OC)O[C@@H](CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C18H28O9/c1-24-15-7-11(3-2-6-19)4-5-14(15)27-12(8-20)9-25-18-17(23)16(22)13(21)10-26-18/h4-5,7,12-13,16-23H,2-3,6,8-10H2,1H3/t12-,13-,16+,17-,18-/m1/s1 388.17 BXGC0041301 n.a C20H24O3 ZRMFWYQIICGVKU-HJBHXQPNSA-N O=C1C2=C(C)C(=O)O[C@H]2CC2=C1CC[C@@H]1[C@]2(C)CC[C@@H]2[C@@]1(C)C2 InChI=1S/C20H24O3/c1-10-16-14(23-18(10)22)8-13-12(17(16)21)4-5-15-19(13,2)7-6-11-9-20(11,15)3/h11,14-15H,4-9H2,1-3H3/t11-,14-,15+,19+,20+/m0/s1 312.17 BXGC0041302 n.a C16H12O6 XUBYZJHAYIWTHA-UHFFFAOYSA-N Cc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)O InChI=1S/C16H12O6/c1-7-4-8(2-3-9(7)17)12-5-10(18)14-13(22-12)6-11(19)15(20)16(14)21/h2-6,17,19-21H,1H3 300.06 BXGC0041303 n.a C18H19NO5 WTPJVIGCNHPGKJ-YJBOKZPZSA-N COC(=O)C[C@@]1(O)C=CC(=O)C[C@@H]1N=C(C=Cc1ccccc1)O InChI=1S/C18H19NO5/c1-24-17(22)12-18(23)10-9-14(20)11-15(18)19-16(21)8-7-13-5-3-2-4-6-13/h2-10,15,23H,11-12H2,1H3,(H,19,21)/t15-,18-/m0/s1 329.13 BXGC0041304 Hexan-3S-ol C6H14O ZOCHHNOQQHDWHG-LURJTMIESA-N CCC[C@H](CC)O InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3/t6-/m0/s1 (3S)-hexan-3-ol 102.1 638098 BXGC0041305 2',5'-DIMETHOXYFLAVONE C17H14O4 YVAMPWXEJCQAJJ-UHFFFAOYSA-N COc1ccc(cc1c1cc(=O)c2c(o1)cccc2)OC InChI=1S/C17H14O4/c1-19-11-7-8-15(20-2)13(9-11)17-10-14(18)12-5-3-4-6-16(12)21-17/h3-10H,1-2H3 2-(2,5-dimethoxyphenyl)chromen-4-one 282.09 4231835 BXGC0041306 Isopinocarveol C10H16O LCYXQUJDODZYIJ-HRDYMLBCSA-N C=C1[C@H](O)C[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9-/m1/s1 (1R,3R,5R)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-3-ol 152.12 10931630 BXGC0041307 Paclitaxel C47H51NO14 RCINICONZNJXQF-UHFFFAOYSA-N CC(=O)OC1C(=O)C2(C)C(O)CC3C(C2C(C2(C(C1=C(C)C(OC(=O)C(C(c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24 853.33 4666 BXGC0041308 paraensidimerin C C30H30N2O4 DUHDIWSVGBLULV-SUNBNRQWSA-N Cn1c2ccccc2c2c(c1=O)[C@H]1C[C@@]3(C)Oc4c([C@@H]([C@@H]1C(O2)(C)C)C3)c(=O)n(c1c4cccc1)C InChI=1S/C30H30N2O4/c1-29(2)24-18(22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33)14-30(3)15-19(24)23-26(36-30)17-11-7-9-13-21(17)32(5)28(23)34/h6-13,18-19,24H,14-15H2,1-5H3/t18-,19+,24-,30-/m1/s1 482.22 21770541 CHEMBL429124 BXGC0041309 10-angeloylbutylphthalide C17H20O4 JSAGVPHDQLARCV-WCIBSUBMSA-N C/C=C(\C(=O)OC(CCC1OC(=O)c2c1cccc2)C)/C InChI=1S/C17H20O4/c1-4-11(2)16(18)20-12(3)9-10-15-13-7-5-6-8-14(13)17(19)21-15/h4-8,12,15H,9-10H2,1-3H3/b11-4- 4-(3-oxo-1H-2-benzofuran-1-yl)butan-2-yl (Z)-2-methylbut-2-enoate 288.14 11572826 CHEMBL500589 BXGC0041310 Xerophilusin I C20H28O5 PXLVZESUZUOWAJ-RYZOWSHUSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)[C@@]1(O)OC[C@@]23[C@H](O)CCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,16+,18-,19+,20+/m1/s1 348.19 11057179 CHEMBL252924 BXGC0041311 Physalin G C28H30O10 CGVBSJOSWAZUIF-VVGJMHRGSA-N O[C@H]1C[C@@H]2[C@@H]([C@@]3(C1=CC=CC3=O)C)CC[C@]1([C@]34O[C@]52OC[C@@H]2[C@@]([C@H]3C5=O)(C)C[C@H]([C@]4(C)OC1=O)OC2=O)O InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3/t12-,14+,15-,16-,18+,19+,23+,24+,25-,26-,27-,28-/m0/s1 526.18 101534897 BXGC0041312 dehydrotanshinone II A C19H16O3 PURTYNPVRFEUEN-UHFFFAOYSA-N O=C1c2c3C=CCC(c3ccc2c2c(C1=O)c(C)co2)(C)C InChI=1S/C19H16O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h4-7,9H,8H2,1-3H3 1,6,6-trimethyl-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 292.11 128994 CHEMBL4288269 BXGC0041313 Korsevinine C27H41NO3 UAGJPTTTZXMABR-KJVFOPGSSA-N O[C@H]1CC[C@]2(C(C1)C(=O)CC1C2CC[C@]2(C1CCC2C(C1=NC2OC1CC2C)C)C)C InChI=1S/C27H41NO3/c1-14-11-23-24(28-25(14)31-23)15(2)18-5-6-19-17-13-22(30)21-12-16(29)7-9-27(21,4)20(17)8-10-26(18,19)3/h14-21,23,25,29H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20?,21?,23?,25?,26+,27+/m0/s1 (3S,10R,13S)-3-hydroxy-10,13-dimethyl-17-[1-(5-methyl-7-oxa-3-azabicyclo[2.2.1]hept-2-en-2-yl)ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 427.31 5318842 BXGC0041314 methylgerambullone C23H31NO5S XBMHYRIXEUNGGG-XKVHLQQPSA-N C/C(=C\COc1ccc(cc1)CCN(C(=O)/C=C/S(=O)(=O)C)C)/CC(=O)C=C(C)C InChI=1S/C23H31NO5S/c1-18(2)16-21(25)17-19(3)11-14-29-22-8-6-20(7-9-22)10-13-24(4)23(26)12-15-30(5,27)28/h6-9,11-12,15-16H,10,13-14,17H2,1-5H3/b15-12+,19-11+ (E)-N-[2-[4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienoxy]phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide 433.19 45258604 CHEMBL591333 BXGC0041315 Cyclocephaloside C43H70O15 XXPFEGKNCCUFCX-IRGONIOTSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5(C2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)OC(=O)C)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H70O15/c1-20(45)54-24-18-53-35(31(50)29(24)48)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-22(34(43)37(26,2)3)55-36-32(51)30(49)28(47)23(17-44)56-36/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22-,23+,24+ 826.47 100927166 BXGC0041316 9-Octadecenoicacid -, methylester C21H39BO5 XBSXRZOJVFMYRV-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC1COB(O1)O InChI=1S/C21H39BO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)25-18-20-19-26-22(24)27-20/h9-10,20,24H,2-8,11-19H2,1H3/b10-9- (2-hydroxy-1,3,2-dioxaborolan-4-yl)methyl (Z)-octadec-9-enoate 382.29 6441996 BXGC0041317 Methoxytriglycol acetate C9H18O5 SDHQGBWMLCBNSM-UHFFFAOYSA-N COCCOCCOCCOC(=O)C InChI=1S/C9H18O5/c1-9(10)14-8-7-13-6-5-12-4-3-11-2/h3-8H2,1-2H3 2-[2-(2-methoxyethoxy)ethoxy]ethyl acetate 206.12 19218 BXGC0041318 Z-5-Methyl-6-heneicosen-11-one C22H42O YVHMYAXTGNQAFL-JXAWBTAJSA-N CCCCCCCCCCC(=O)CCC/C=C\C(CCCC)C InChI=1S/C22H42O/c1-4-6-8-9-10-11-12-15-19-22(23)20-16-13-14-18-21(3)17-7-5-2/h14,18,21H,4-13,15-17,19-20H2,1-3H3/b18-14- (Z)-5-methylhenicos-6-en-11-one 322.32 5363254 BXGC0041319 Sweroside C16H22O9 VSJGJMKGNMDJCI-ZASXJUAOSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 (3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one 358.13 161036 CHEMBL456137 BXGC0041320 Cytoglobosin G C32H40N2O5 XVRIIIGIWIPYAY-JFRRKLIBSA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)C(=O)CC[C@@H]([C@@H](/C(=C/1)/C)O)O)C InChI=1S/C32H40N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25-26,28-30,33,35,37-38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25- 532.29 46209922 BXGC0041321 n.a C9H12O5 HTTAAXWEOBHFIW-NTXXKDEISA-N OC[C@]12O[C@H]1[C@H]([C@H]1[C@@H]2[C@H](O)OC=C1)O InChI=1S/C9H12O5/c10-3-9-5-4(1-2-13-8(5)12)6(11)7(9)14-9/h1-2,4-8,10-12H,3H2/t4-,5-,6+,7+,8-,9-/m1/s1 200.07 BXGC0041322 n.a C14H16N2O8 HWOAHVAPMFFSAN-PVXSWLFQSA-N OC(=O)CC[C@@H](C(=O)O)N/C=C/C1=CC(=N[C@@H](C1)C(=O)O)C(=O)O InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,15H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b4-3+/t8-,10-/m0/s1 (2S)-4-[(E)-2-[[(1S)-1,3-dicarboxypropyl]amino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid 340.09 BXGC0041323 Maltose C12H22O11 GUBGYTABKSRVRQ-DKBJLJRDSA-N OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 10991489 BXGC0041324 Lactic Acid C3H6O3 JVTAAEKCZFNVCJ-UWTATZPHSA-N OC(=O)[C@H](O)C InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1 (2R)-2-hydroxypropanoic acid 90.03 61503 DB03066 LAC 50420196 CHEMBL358850 BXGC0041325 .beta.-HIMACHALENOXIDE C15H24O GUMYGCGJGNRHGS-UHFFFAOYSA-N CC1=C2CCC3(C(C2C(CCC1)(C)C)O3)C InChI=1S/C15H24O/c1-10-6-5-8-14(2,3)12-11(10)7-9-15(4)13(12)16-15/h12-13H,5-9H2,1-4H3 220.18 573697 BXGC0041326 Atlantolone C15H24O2 VETWBGGPKLAQQE-SUIFULHWSA-N O=C(CC(O)(C)C)/C=C(\[C@@H]1CCC(=CC1)C)/C InChI=1S/C15H24O2/c1-11-5-7-13(8-6-11)12(2)9-14(16)10-15(3,4)17/h5,9,13,17H,6-8,10H2,1-4H3/b12-9-/t13-/m0/s1 (Z)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one 236.18 101949827 BXGC0041327 n.a C24H34O6 OHCSQGHHDTUPPF-OETGUIPGSA-N CCO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)[C@@H](COC(=O)C)C)C InChI=1S/C24H34O6/c1-7-29-15-11-16-23(4,5)9-8-10-24(16,6)19-18(15)20(26)17(21(27)22(19)28)13(2)12-30-14(3)25/h13,15-16,27H,7-12H2,1-6H3/t13-,15-,16+,24+/m1/s1 418.24 BXGC0041328 Oxypinnatanine C10H16N2O6 FKPGGSOHTXQOGP-PTNSZRNDSA-N OCC1=CCOC1N=C(C(C[C@@H](C(=O)O)N)O)O InChI=1S/C10H16N2O6/c11-6(10(16)17)3-7(14)8(15)12-9-5(4-13)1-2-18-9/h1,6-7,9,13-14H,2-4,11H2,(H,12,15)(H,16,17)/t6-,7?,9?/m0/s1 (2S)-2-amino-4-hydroxy-5-[[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]amino]-5-oxopentanoic acid 260.1 25099112 BXGC0041329 n.a C13H9ClN2O2S CCVFCEAKMPWRGI-UHFFFAOYSA-N OCc1csc(n1)c1nc2cc(Cl)ccc2cc1O InChI=1S/C13H9ClN2O2S/c14-8-2-1-7-3-11(18)12(16-10(7)4-8)13-15-9(5-17)6-19-13/h1-4,6,17-18H,5H2 292.01 BXGC0041330 n.a C30H50O2 DSEKYWAQQVUQTP-XOZNZPTHSA-N O[C@@H]1C[C@@H]2[C@]([C@H](C1=O)C)(C)CC[C@@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,26+,27+,28+,29+,30-/m0/s1 442.38 BXGC0041331 Perviridisinol B C30H48O3 XCEVATPMSVPKCQ-XFQKVXLTSA-N CC(=C[C@H]1OC[C@H]([C@@H]1O)[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H48O3/c1-18(2)15-21-25(32)19(16-33-21)20-9-11-28(6)23-8-7-22-26(3,4)24(31)10-12-29(22)17-30(23,29)14-13-27(20,28)5/h15,19-25,31-32H,7-14,16-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1 456.36 71658235 CHEMBL2331816 BXGC0041332 Mahuannin D C30H24O9 BHGCRZWUKWPRDM-MQBHBIADSA-N Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@@H]2C[C@@](O1)(Oc1c2c(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23-,28-,30+/m1/s1 528.14 21123702 BXGC0041333 thalirugidine C39H46N2O8 DITCAWDOTGUOAZ-CONSDPRKSA-N COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(OC)c(c2O)OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2O)OC InChI=1S/C39H46N2O8/c1-40-16-14-26-28(21-34(45-4)38(47-6)36(26)42)30(40)18-23-8-11-25(12-9-23)49-33-20-24(10-13-32(33)44-3)19-31-29-22-35(46-5)39(48-7)37(43)27(29)15-17-41(31)2/h8-13,20-22,30-31,42-43H,14-19H2,1-7H3/t30-,31-/m0/s1 (1S)-1-[[4-[5-[[(1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol 670.33 44584027 CHEMBL504612 BXGC0041334 Isomytiloxanthin C40H54O4 BNDHJHDWBOVXQE-BDOHRGHCSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34-,40-/m1/s1 (4R,5R)-4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,3,5-trimethylcyclohexan-1-one 598.4 23428074 BXGC0041335 Phytolaccoside F C48H76O19 GSUHSCPABMCWMK-KXSFCPERSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O19/c1-22-30(52)33(55)35(57)38(63-22)66-37-34(56)32(54)26(19-49)64-40(37)67-36-31(53)25(51)20-62-39(36)65-29-11-12-44(3)27(45(29,4)21-50)10-13-47(6)28(44)9-8-23-24-18-43(2,42(60)61-7)14-16-48(24,41(58)59)17-15-46(23,47)5/h8,22,24-40,49-57H, (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b, 956.5 101920260 BXGC0041336 Selina-6-en-4-ol C15H26O PBGYWCDUYHJYFV-KKUMJFAQSA-N CC(C1=C[C@H]2[C@@](CC1)(C)CCC[C@]2(C)O)C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h10-11,13,16H,5-9H2,1-4H3/t13-,14-,15-/m0/s1 (1S,4aS,8aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-ol 222.2 10966105 BXGC0041337 Ormosanine C20H35N3 YUKCLPPRYNXRAF-CPPNMTBBSA-N C1CC[C@H](NC1)[C@]12C[C@@H](C[C@@H]3[C@H]2NCCC3)[C@@H]2N(C1)CCCC2 InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/t15-,16-,17-,18+,19-,20+/m1/s1 317.28 11876142 BXGC0041338 dehydrocrotonin C19H22O4 PHTWCRQCDPNVLQ-WCARXYILSA-N O=C1C=C(C)[C@H]2[C@H](C1)[C@@]1(C[C@@H](OC1=O)c1cocc1)[C@@H](CC2)C InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3/t12-,15+,16+,17-,19-/m1/s1 (4aR,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione 314.15 10403368 BXGC0041339 nootkatene C15H22 RSKODCFDTXJUBN-NFAWXSAZSA-N CC(=C)[C@@H]1CC=C2[C@](C1)(C)[C@H](C)CC=C2 InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12-13H,1,6,8,10H2,2-4H3/t12-,13-,15+/m1/s1 (2R,8R,8aS)-8,8a-dimethyl-2-prop-1-en-2-yl-2,3,7,8-tetrahydro-1H-naphthalene 202.17 25200342 BXGC0041340 neovibsanin M C27H40O6 VJKNDCFFOHRDMX-OGPDEAKNSA-N COC(/C=C/C[C@@]1(C)CC=C2[C@]3([C@@H]1/C=C/OC(=O)C=C(C)C)O[C@](C[C@@H]3OC2)(C)OC)(C)C InChI=1S/C27H40O6/c1-19(2)16-23(28)31-15-11-21-25(5,13-9-12-24(3,4)29-7)14-10-20-18-32-22-17-26(6,30-8)33-27(20,21)22/h9-12,15-16,21-22H,13-14,17-18H2,1-8H3/b12-9+,15-11+/t21-,22+,25+,26+,27-/m1/s1 [(E)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate 460.28 46866492 CHEMBL1089848 BXGC0041341 1,3,4,5-Tetracaffeoylquinic acid C43H36O18 VTHDRBWIVRFQKI-ACGCXUJOSA-N O=C(OC1[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)CC(C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+ (3R,5R)-1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid 840.19 5281799 BXGC0041342 3-[2,6-Dihydroxy-3-(3-methyl-2-butenyl)-4-methoxyphenyl]-7-hydroxy-4H-1-benzopyran-4-one C21H20O6 VHXUGOWOCZPTRX-UHFFFAOYSA-N COc1cc(O)c(c(c1CC=C(C)C)O)c1coc2c(c1=O)ccc(c2)O InChI=1S/C21H20O6/c1-11(2)4-6-13-17(26-3)9-16(23)19(21(13)25)15-10-27-18-8-12(22)5-7-14(18)20(15)24/h4-5,7-10,22-23,25H,6H2,1-3H3 3-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one 368.13 101725647 BXGC0041343 Tuberclariol B C15H20O3 NJHBOGXWJIZGGR-IIRLODAESA-N OCC(=C)c1ccc2c(c1C)[C@@H](C)C[C@@H]([C@H]2O)O InChI=1S/C15H20O3/c1-8-6-13(17)15(18)12-5-4-11(9(2)7-16)10(3)14(8)12/h4-5,8,13,15-18H,2,6-7H2,1,3H3/t8-,13-,15-/m0/s1 (1S,2S,4S)-6-(3-hydroxyprop-1-en-2-yl)-4,5-dimethyl-1,2,3,4-tetrahydronaphthalene-1,2-diol 248.14 44255026 BXGC0041344 6''-O-p-Coumaroylaloesin C29H30O12 UKNADBIAOPDTMD-DHTPDFOQSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)c2c(O)cc(c3c2oc(CC(=O)C)cc3=O)C)ccc1O InChI=1S/C29H30O12/c1-13-8-18(32)24(28-23(13)19(33)11-16(40-28)9-14(2)30)29-27(37)26(36)25(35)21(41-29)12-39-22(34)7-5-15-4-6-17(31)20(10-15)38-3/h4-8,10-11,21,25-27,29,31-32,35-37H,9,12H2,1-3H3/b7-5+/t21-,25-,26+,27-,29+/m1/s1 [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 570.17 11968379 BXGC0041345 plumericin C15H14O6 VFXXNAVZODKBIW-JKXVGBJFSA-N COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C/C)/[C@@H]1O2 InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3+/t8-,10-,11+,14-,15+/m1/s1 290.08 5281545 CHEMBL517300 BXGC0041346 n.a C31H52O CJHZEDXCLDLSRZ-TZLMEBMFSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@]2(C)CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C InChI=1S/C31H52O/c1-25(2)16-17-27(5)18-19-28(6)21(22(27)20-25)10-14-31(9)29(7)13-12-24(32)26(3,4)23(29)11-15-30(28,31)8/h10,22-24,32H,11-20H2,1-9H3/t22-,23+,24+,27-,28-,29+,30+,31-/m1/s1 440.4 BXGC0041347 2-Benzyloxy-N-methoxy-N-methylbenzamide C16H17NO3 ACWZSORVJMNLCV-UHFFFAOYSA-N CON(C(=O)c1ccccc1OCc1ccccc1)C InChI=1S/C16H17NO3/c1-17(19-2)16(18)14-10-6-7-11-15(14)20-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3 N-methoxy-N-methyl-2-phenylmethoxybenzamide 271.12 29927969 BXGC0041348 n.a C9H18O2 FVTYKVHAFJRVJE-UHFFFAOYSA-M CC(CC(C(=O)[O-])C(C)C)C InChI=1S/C9H18O2/c1-6(2)5-8(7(3)4)9(10)11/h6-8H,5H2,1-4H3,(H,10,11)/p-1 4-methyl-2-propan-2-ylpentanoate 157.12 23617109 BXGC0041349 Colartin C15H24O4 JZWIOLGEFWVOLI-PDIQHLCYSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)CC[C@H]1O)C InChI=1S/C15H24O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h8-12,16,18H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1 (3S,3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one 268.17 11119093 CHEMBL459399 BXGC0041350 3-Methyl-1H-benzo[f]indole-4,9-dione C13H9NO2 DWOTVFRUZKCMJB-UHFFFAOYSA-N Cc1c[nH]c2c1C(=O)c1ccccc1C2=O InChI=1S/C13H9NO2/c1-7-6-14-11-10(7)12(15)8-4-2-3-5-9(8)13(11)16/h2-6,14H,1H3 3-methyl-1H-benzo[f]indole-4,9-dione 211.06 15503175 BXGC0041351 pyrogallol 1,3-dimethyl ether C8H10O3 KLIDCXVFHGNTTM-UHFFFAOYSA-N COc1cccc(c1O)OC InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3 2,6-dimethoxyphenol 154.06 7041 3DM 50409535 CHEMBL109652 BXGC0041352 Rehmaionoside A C19H34O8 ICINSKFENWFTQI-UNYLSTHLSA-N OC[C@H]1O[C@@H](O[C@]2(C)CCCC([C@]2(O)/C=C/[C@@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1 (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3S)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 390.23 10023290 BXGC0041353 Phorbol ester C35H54O8 KBCKRKCTJYHPGV-MIXZQAHBSA-N CCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO InChI=1S/C35H54O8/c1-7-8-9-10-11-12-13-14-15-16-17-28(38)42-31-23(3)34(41)26(29-32(5,6)35(29,31)43-24(4)37)19-25(21-36)20-33(40)27(34)18-22(2)30(33)39/h18-19,23,26-27,29,31,36,40-41H,7-17,20-21H2,1-6H3/t23-,26+,27-,29-,31-,33-,34-,35-/m1/s1 602.38 10282255 BXGC0041354 methyl galbanate C25H32O5 LWKZASDDSMSRFV-ADSMNUKGSA-N COC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C InChI=1S/C25H32O5/c1-16(2)20-10-6-17(3)25(4,21(20)11-13-23(26)28-5)15-29-19-9-7-18-8-12-24(27)30-22(18)14-19/h7-9,12,14,17,21H,6,10-11,13,15H2,1-5H3/t17-,21-,25-/m0/s1 412.22 7075765 CHEMBL1078629 BXGC0041355 Taiwanin E methyl ether C21H14O7 GBYROJNZMZOSDJ-UHFFFAOYSA-N COc1c2OCC(=O)c2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(19-13(22)7-24-21(19)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3 9-(1,3-benzodioxol-5-yl)-5-methoxy-[1]benzofuro[6,5-f][1,3]benzodioxol-8-one 378.07 5321603 BXGC0041356 Mammeasin B C29H38O7 ORNWXFDALTWWQH-SJQUQUAPSA-N CC[C@@H](c1cc(=O)oc2c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2C(=O)CC(C)C)O)OC(=O)C InChI=1S/C29H38O7/c1-8-23(35-19(7)30)21-15-24(32)36-29-25(21)27(33)20(13-12-18(6)11-9-10-16(2)3)28(34)26(29)22(31)14-17(4)5/h10,12,15,17,23,33-34H,8-9,11,13-14H2,1-7H3/b18-12+/t23-/m0/s1 [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate 498.26 66559531 CHEMBL2064607 BXGC0041357 Aspochalasin C C24H35NO4 GCIKKGSNXSCKCP-PJWJRCBPSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CC[C@@H]([C@H](/C=C/C2=O)O)O)C)O)C InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20+,22+,24-/m1/s1 401.26 20839478 CHEMBL519431 BXGC0041358 (20S)-3beta-(2-O-alpha-L-Rhamnopyranosyl-3-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-21-(beta-D-glucopyranosyloxy)dammara-24-ene-19,20-diol C53H90O22 KACVVWZFKSGSLO-GIVFAMPTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)O)C)CO)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C53H90O22/c1-24(2)9-8-15-53(67,23-69-46-41(65)39(63)36(60)29(19-54)71-46)27-12-16-50(6)26(27)10-11-32-51(50,7)17-13-31-49(4,5)33(14-18-52(31,32)22-56)73-48-44(75-47-42(66)38(62)34(58)25(3)70-47)43(37(61)30(20-55)72-48)74-45-40(64)35(59)28(57)21-6 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9S,10S,13R,14R,17S)-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-2,3,5 1078.59 21579920 BXGC0041359 n.a C10H12O3 FOHLVJQDZBALFM-JTQLQIEISA-N CC(=O)[C@@H](c1ccc(cc1O)C)O InChI=1S/C10H12O3/c1-6-3-4-8(9(12)5-6)10(13)7(2)11/h3-5,10,12-13H,1-2H3/t10-/m0/s1 180.08 BXGC0041360 n.a C12H14O2 ZQFOIAZVGMJWKM-PWSUYJOCSA-N Oc1ccc2c(c1)C[C@@H]1O[C@@]2(C)CC1 InChI=1S/C12H14O2/c1-12-5-4-10(14-12)7-8-6-9(13)2-3-11(8)12/h2-3,6,10,13H,4-5,7H2,1H3/t10-,12+/m1/s1 190.1 11148193 BXGC0041361 n.a C32H48O5 VTWDFCFLADSFES-AXHMOKFWSA-N CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]4([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@H](OC1=O)C)C)C[C@@H]4C)O InChI=1S/C32H48O5/c1-7-20(33)15-26(34)37-25-16-24-29(4)12-8-13-32(17-18(32)2)23(29)11-14-30(24,5)22-10-9-21-19(3)36-28(35)27(21)31(22,25)6/h18-20,22-25,33H,7-17H2,1-6H3/t18-,19+,20-,22-,23+,24+,25-,29-,30-,31+,32-/m0/s1 512.35 BXGC0041362 2',4'-Dihydroxy-6'-methoxy-3'-prenylchalcone C21H22O4 GAIPTWIUKUYUNA-ZRDIBKRKSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1)O)CC=C(C)C InChI=1S/C21H22O4/c1-14(2)9-11-16-18(23)13-19(25-3)20(21(16)24)17(22)12-10-15-7-5-4-6-8-15/h4-10,12-13,23-24H,11H2,1-3H3/b12-10+ (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-phenylprop-2-en-1-one 338.15 14188385 BXGC0041363 Dimethyl malate C6H10O5 YSEKNCXYRGKTBJ-UHFFFAOYSA-N COC(=O)CC(C(=O)OC)O InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3 dimethyl 2-hydroxybutanedioate 162.05 12674 BXGC0041364 2-(beta-d-glucopyranosyl)-3-isoxazolin-5-one C9H13NO7 ZZWGHMOTCPPILL-DDIGBBAMSA-N OC[C@H]1O[C@@H](n2ccc(=O)o2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C9H13NO7/c11-3-4-6(13)7(14)8(15)9(16-4)10-2-1-5(12)17-10/h1-2,4,6-9,11,13-15H,3H2/t4-,6-,7+,8-,9-/m1/s1 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-oxazol-5-one 247.07 73292443 BXGC0041365 (-)-guaia-6,9-diene C15H24 RCMUGHFHXFHKNW-BPLDGKMQSA-N CC(C1=C[C@@H]2[C@H](C)CC[C@@H]2C(=CC1)C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m1/s1 (1R,3aS,8aS)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene 204.19 14190792 BXGC0041366 Capsianoside IX C44H74O21 OEXNWSIXBSIJSR-XOZHZZGWSA-N OC/C(=C\CC[C@](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C=C)C)/CC/C=C(/CC/C=C(\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)/C)\C InChI=1S/C44H74O21/c1-7-44(6,65-43-37(56)33(52)30(49)26(18-46)62-43)16-10-15-25(17-45)14-9-12-21(2)11-8-13-22(3)19-58-41-38(57)34(53)39(64-42-36(55)32(51)29(48)24(5)61-42)27(63-41)20-59-40-35(54)31(50)28(47)23(4)60-40/h7,12-13,15,23-24,26-43,45-57H,1,8-11 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2Z,6E,10Z,14S)-10-(hydroxymethyl)-2,6,14-trimethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan 938.47 101406573 BXGC0041367 2-Methyl-3-buten-1-ol C5H10O NVGOATMUHKIQQG-UHFFFAOYSA-N CC(C=C)CO InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3 2-methylbut-3-en-1-ol 86.07 94292 BXGC0041368 2,6-Dihydroxy-3-acetyl-4-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]benzoic acid C19H24O6 LJZJHNDPUGZCHI-XYOKQWHBSA-N C/C(=C\COc1cc(O)c(c(c1C(=O)C)O)C(=O)O)/CCC=C(C)C InChI=1S/C19H24O6/c1-11(2)6-5-7-12(3)8-9-25-15-10-14(21)17(19(23)24)18(22)16(15)13(4)20/h6,8,10,21-22H,5,7,9H2,1-4H3,(H,23,24)/b12-8+ 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid 348.16 24770581 CHEMBL255921 BXGC0041369 apigenin C15H10O5 KZNIFHPLKGYRTM-UHFFFAOYSA-M [O-]c1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1 7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-olate 269.04 25200950 BXGC0041370 n.a C17H23ClO2 MORPELUWUARUFU-GVDBMIGSSA-N C=CCCCCC[C@H]([C@@H](CC#CC#C[C@H](C=C)O)O)Cl InChI=1S/C17H23ClO2/c1-3-5-6-7-10-13-16(18)17(20)14-11-8-9-12-15(19)4-2/h3-4,15-17,19-20H,1-2,5-7,10,13-14H2/t15-,16+,17+/m0/s1 294.14 BXGC0041371 n.a C33H46O19 MMDKMJKYTLBHIS-CIZDEGNWSA-N C=C[C@@H]1[C@H](OC=C2[C@H]1C[C@@H](OC[C@H]1O[C@@H](O[C@@H]3OC=C([C@@H]4[C@H]3[C@@H](C)[C@@H](C4)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O)OC2=O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H46O19/c1-4-12-13-6-20(50-29(43)15(13)8-46-30(12)51-32-26(40)24(38)22(36)18(7-34)48-32)45-10-19-23(37)25(39)27(41)33(49-19)52-31-21-11(2)17(35)5-14(21)16(9-47-31)28(42)44-3/h4,8-9,11-14,17-27,30-41H,1,5-7,10H2,2-3H3/t11-,12-,13-,14+,17+,18-,19 746.26 BXGC0041372 n.a C30H48O7 APTNOIWSCDBIAS-ZDYZHAHESA-N OCC1(CO)[C@@H](O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19+,20-,21-,22-,23+,26-,27-,28-,30-/m1/s1 520.34 BXGC0041373 fulvine C16H23NO5 PSUFRPOAICRSTC-ZLGRWFNRSA-N O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10+,12-,13-,16+/m1/s1 309.16 442726 BXGC0041374 n.a C15H27N BDKQVCHNTAJNJR-JUAPXQOYSA-N NCC=C(CC/C=C(/CCC=C(C)C)\C)C InChI=1S/C15H27N/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11H,5-6,8,10,12,16H2,1-4H3/b14-9+,15-11? 221.21 137393716 BXGC0041375 n.a C29H26Br6N4O11 CFXBKEVRDPAWHM-ZBUVAEISSA-N O[C@@H](COc1c(Br)cc(cc1Br)[C@H](CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=O)[C@H]([C@@H]2O)Br)O)CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=O)[C@H]([C@@H]2O)Br InChI=1S/C29H26Br6N4O11/c30-12-1-10(18(41)8-37-27(47)17-6-29(50-39-17)4-15(33)22(43)20(35)25(29)45)2-13(31)23(12)48-9-11(40)7-36-26(46)16-5-28(49-38-16)3-14(32)21(42)19(34)24(28)44/h1-4,11,18-20,24-25,40-41,44-45H,5-9H2,(H,36,46)(H,37,47)/t11-,18+,19-,20- 1079.67 BXGC0041376 n.a C11H18O6 NLKBOVSOZQNIHR-XGAMTPOYSA-N COC(=O)[C@H]1CO[C@H]([C@H]2[C@@H]1[C@H](O)C[C@]2(C)O)O InChI=1S/C11H18O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h5-8,10,12,14-15H,3-4H2,1-2H3/t5-,6+,7-,8+,10+,11-/m0/s1 246.11 BXGC0041377 ACMC-20m2na C11H13BrN2S OHXLINWEZJYSRC-UHFFFAOYSA-N NCCSCc1c[nH]c2c1ccc(c2)Br InChI=1S/C11H13BrN2S/c12-9-1-2-10-8(7-15-4-3-13)6-14-11(10)5-9/h1-2,5-6,14H,3-4,7,13H2 2-[(6-bromo-1H-indol-3-yl)methylsulfanyl]ethanamine 284 23425272 BXGC0041378 2-Methoxyisoliquiritigenin C16H14O3 VLEOOBKBMSIDKF-JXMROGBWSA-N COc1cc(O)ccc1C(=O)/C=C/c1ccccc1 InChI=1S/C16H14O3/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-11,17H,1H3/b10-7+ (E)-1-(4-hydroxy-2-methoxyphenyl)-3-phenylprop-2-en-1-one 254.09 13842401 CHEMBL445232 BXGC0041379 Oxyphyllol B C15H22O2 AHROGQKIGMNGTG-FKGLVLAHSA-N O=C1C[C@@H](C)[C@]2(C(=C1)[C@H](O)C[C@H](C2)C(=C)C)C InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3/t10-,11-,14-,15+/m1/s1 (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 234.16 11128252 CHEMBL1766881 BXGC0041380 n.a C15H26O2 HAGUIOILOILJEM-RYNURCMISA-N CC([C@@H]1[C@@H]2[C@H]1[C@H]1[C@](C2)(C)[C@H](O)CC[C@]1(C)O)C InChI=1S/C15H26O2/c1-8(2)11-9-7-14(3)10(16)5-6-15(4,17)13(14)12(9)11/h8-13,16-17H,5-7H2,1-4H3/t9-,10-,11-,12-,13+,14+,15+/m1/s1 238.19 BXGC0041381 lehmannine C15H22N2O WUVYENIUARJBNM-JLNYLFASSA-N O=C1CC=C[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3 InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6,11-13,15H,2-5,7-10H2/t11-,12+,13+,15-/m0/s1 246.17 3041752 CHEMBL205311 BXGC0041382 n.a C15H20O4 OEGMFAFEWSCTOU-YORWPGAOSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@H]1[C@@]3([C@H](C2)C)O[C@H]3C[C@@]1(C)O InChI=1S/C15H20O4/c1-7-4-10-9(8(2)13(16)18-10)5-11-14(3,17)6-12-15(7,11)19-12/h7,9-12,17H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,14+,15+/m0/s1 264.14 BXGC0041383 Lespedezol D C16H14O6 KPWKGYKPSLJFDC-UHFFFAOYSA-N COc1cc(c(cc1O)O)C1COc2c(C1=O)ccc(c2)O InChI=1S/C16H14O6/c1-21-15-5-10(12(18)6-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-6,11,17-19H,7H2,1H3 3-(2,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one 302.08 101040112 BXGC0041384 Vaccaroside H C66H104O32 ALJRUXNCESPXRE-NRWSPOIMSA-N OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@@H]1OC(=O)C)C)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](C(=O)O InChI=1S/C66H104O32/c1-25-47(93-54-43(79)36(72)30(71)23-86-54)42(78)46(82)55(87-25)97-52-51(96-56-44(80)38(74)32(22-68)91-56)48(89-27(3)70)26(2)88-59(52)98-60(85)66-18-16-61(4,5)20-29(66)28-10-11-34-62(6)14-13-35(63(7,24-69)33(62)12-15-65(34,9)64(28,8)17- (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl 1408.65 102316526 BXGC0041385 bullatacin C37H66O7 MBABCNBNDNGODA-DACSEHCNSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CCC(O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34?,35+,36+/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 183613 BXGC0041386 Physordinose B C32H60O12 LDHCLCWQACPBNN-LPNXLYBNSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO InChI=1S/C32H60O12/c1-6-7-8-9-10-11-12-13-14-15-25(36)42-29-28(39-18-21(2)3)26(37)23(16-33)41-31(29)44-32(20-35)30(40-19-22(4)5)27(38)24(17-34)43-32/h21-24,26-31,33-35,37-38H,6-20H2,1-5H3/t23-,24-,26-,27-,28+,29-,30+,31-,32+/m1/s1 [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate 636.41 46872009 CHEMBL1171816 BXGC0041387 MEGxp0_001079 C17H24O7 KGGKPXJSOGJLKI-JFURUWDJSA-N CC(=O)O[C@H]1C[C@](C)(O)C2=C[C@H]([C@@]([C@@H]2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)(C)O)O InChI=1S/C17H24O7/c1-7-12-10(23-8(2)18)6-16(3,21)9-5-11(19)17(4,22)13(9)14(12)24-15(7)20/h5,7,10-14,19,21-22H,6H2,1-4H3/t7-,10-,11+,12+,13-,14-,16-,17+/m0/s1 [(3S,3aR,4S,6S,8R,9S,9aS,9bS)-6,8,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] acetate 340.15 24011666 BXGC0041388 2,3-Dihydroamentoflavone 7,4'-dimethyl ether C32H24O10 FADCDEPVRJSRTJ-MHZLTWQESA-N COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC InChI=1S/C32H24O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-12,14,27,33-36H,13H2,1-2H3/t27-/m0/s1 5,7-dihydroxy-8-[5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-2-(4-hydroxyphenyl)chromen-4-one 568.14 11613892 BXGC0041389 6-dimethylpyranoflavan C23H26O6 KAMSUIMVPLJLGA-BAGYTPMASA-N CO[C@@H]1[C@H](OC)[C@H](Oc2c1c(OC)c1c(c2)OC(C=C1)(C)C)c1ccc(cc1)O InChI=1S/C23H26O6/c1-23(2)11-10-15-16(29-23)12-17-18(20(15)25-3)21(26-4)22(27-5)19(28-17)13-6-8-14(24)9-7-13/h6-12,19,21-22,24H,1-5H3/t19-,21+,22-/m1/s1 4-[(6S,7S,8R)-5,6,7-trimethoxy-2,2-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-8-yl]phenol 398.17 636704 BXGC0041390 verbenone C10H14O DCSCXTJOXBUFGB-SFYZADRCSA-N CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1 (1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one 150.1 65724 CHEMBL1409937 BXGC0041391 n.a C30H50O2 AZYALQHXSDRNMX-PXNKFJAVSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)C[C@@H](O)[C@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18-11-13-27(5)15-16-29(7)20(24(27)19(18)2)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21-,22-,23-,24+,25-,27-,28+,29-,30-/m1/s1 442.38 BXGC0041392 Tomentonone C23H26O5 RUATYZIIFOANLT-UHFFFAOYSA-N CC(=CCC1(CC=C(C)C)C(=O)CCc2c1c(=O)c1c(o2)cc(cc1O)O)C InChI=1S/C23H26O5/c1-13(2)7-9-23(10-8-14(3)4)19(26)6-5-17-21(23)22(27)20-16(25)11-15(24)12-18(20)28-17/h7-8,11-12,24-25H,5-6,9-10H2,1-4H3 382.18 132821921 BXGC0041393 stemonine C22H31NO5 UINUUSQOLRQGNF-UHFFFAOYSA-N CCC1C2C(OC31C=C(C(=O)O3)C)CCCN1C2CCC1C1CC(C(=O)O1)C InChI=1S/C22H31NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h11-12,14-19H,4-10H2,1-3H3 389.22 155331 BXGC0041394 3,4-Dimethoxyphenyl 6-O-[5-O-(4-methoxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranoside C27H34O14 QUOVAFRRTGRBRV-AFBUJPPUSA-N COc1ccc(cc1)C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O14/c1-34-15-6-4-14(5-7-15)24(32)38-12-27(33)13-39-26(23(27)31)37-11-19-20(28)21(29)22(30)25(41-19)40-16-8-9-17(35-2)18(10-16)36-3/h4-10,19-23,25-26,28-31,33H,11-13H2,1-3H3/t19-,20-,21+,22-,23+,25-,26-,27-/m1/s1 [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate 582.19 21579203 BXGC0041395 Glycosinine C14H11NO2 SIUSRUNIJUFYPR-UHFFFAOYSA-N O=Cc1cc2c(cc1OC)[nH]c1c2cccc1 InChI=1S/C14H11NO2/c1-17-14-7-13-11(6-9(14)8-16)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3 2-methoxy-9H-carbazole-3-carbaldehyde 225.08 6483032 CHEMBL1088189 BXGC0041396 6aalpha,7,8,10aalpha-Tetrahydro-N,7,7,9-tetramethyl-6alpha-[3-[2-(methylamino)ethyl]-1H-indol-2-yl]-6H-isoindolo[2,1-a]indole-11-(ethanamine) C32H40N4 FBZQUXDSJCSNQP-VUAYVDPTSA-N CNCCc1c2ccccc2[nH]c1[C@H]1n2c3ccccc3c(c2[C@H]2[C@@H]1C(C)(C)CC(=C2)C)CCNC InChI=1S/C32H40N4/c1-20-18-25-28(32(2,3)19-20)31(29-23(14-16-33-4)21-10-6-8-12-26(21)35-29)36-27-13-9-7-11-22(27)24(30(25)36)15-17-34-5/h6-13,18,25,28,31,33-35H,14-17,19H2,1-5H3/t25-,28+,31+/m1/s1 2-[2-[(6S,6aR,10aR)-7,7,9-trimethyl-11-[2-(methylamino)ethyl]-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N-methylethanamine 480.33 101647945 BXGC0041397 Pseudoproto Pb C57H92O25 MOSQNTRCEDPVHL-MZUJVJCZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O) InChI=1S/C57H92O25/c1-21(20-72-51-43(67)41(65)38(62)33(18-58)78-51)8-11-31-22(2)35-32(77-31)17-30-28-10-9-26-16-27(12-14-56(26,6)29(28)13-15-57(30,35)7)76-55-50(82-53-45(69)40(64)37(61)24(4)74-53)47(71)49(34(19-59)79-55)81-54-46(70)42(66)48(25(5)75-54)80- 1176.59 70688903 CHEMBL2071191 BXGC0041398 1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one C21H24O5 FWDXZNKYDTXGOT-UHFFFAOYSA-N COc1cc(CCC=CC(=O)CCc2ccc(c(c2)OC)O)ccc1O InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3 1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one 356.16 442791 BXGC0041399 Ruilopeziol C19H30O YTFRXRQSUHJCSH-PXRSPZQOSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(O)CCC1)C InChI=1S/C19H30O/c1-13-11-19-10-7-15-17(2,8-4-9-18(15,3)20)16(19)6-5-14(13)12-19/h14-16,20H,1,4-12H2,2-3H3/t14-,15+,16+,17-,18-,19-/m1/s1 274.23 102239787 BXGC0041400 2-Acetoxy-3-Deacetoxycaesaldekarine C24H30O6 FETPRYGDJQBBEF-HIGZBPRKSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)c1cc3occc3c(c1CC2)C)O)(C)C InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21-,23-,24+/m0/s1 [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate 414.2 44583993 CHEMBL458028 BXGC0041401 shihunidine C12H14N2O LTUZVVOPXHMYOH-UHFFFAOYSA-N CN1CCCC21N=C(c1c2cccc1)O InChI=1S/C12H14N2O/c1-14-8-4-7-12(14)10-6-3-2-5-9(10)11(15)13-12/h2-3,5-6H,4,7-8H2,1H3,(H,13,15) 1'-methylspiro[2H-isoindole-3,2'-pyrrolidine]-1-one 202.11 195809 BXGC0041402 ingenol 3-palmitate C36H58O6 DOSPRDHNGNPKKJ-BYPUAWAASA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31-,33+,35+,36+/m1/s1 586.42 56841025 CHEMBL2430127 BXGC0041403 Zanthosimuline C20H25NO2 CHEBZMPFNARXFP-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)c1ccccc1n(c2=O)C)C InChI=1S/C20H25NO2/c1-14(2)8-7-12-20(3)13-11-16-18(23-20)15-9-5-6-10-17(15)21(4)19(16)22/h5-6,8-10H,7,11-13H2,1-4H3 2,6-dimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one 311.19 44559726 CHEMBL512156 BXGC0041404 Methyl 3-hydroxy-4-methoxybenzoate C9H10O4 QXOXUEFXRSIYSW-UHFFFAOYSA-N COC(=O)c1ccc(c(c1)O)OC InChI=1S/C9H10O4/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5,10H,1-2H3 methyl 3-hydroxy-4-methoxybenzoate 182.06 4056967 CHEMBL2252125 BXGC0041405 salannin C34H44O9 CJHBVBNPNXOWBA-NCVPXDMDSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C\C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9-/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1 596.3 54587249 CHEMBL1774412 BXGC0041406 isoborneol C10H18O DTGKSKDOIYIVQL-ZCUBBSJVSA-N O[C@H]1CC2C(C1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1 (3S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 439568 BXGC0041407 2-Amino-4,6-dichloropyridine C5H4Cl2N2 AGJMDETXSYICGZ-UHFFFAOYSA-N Clc1cc(N)nc(c1)Cl InChI=1S/C5H4Cl2N2/c6-3-1-4(7)9-5(8)2-3/h1-2H,(H2,8,9) 4,6-dichloropyridin-2-amine 161.98 5316649 BXGC0041408 n.a C55H36O30 GCVPUYDXNUQSNY-HYRTWKQZSA-N O[C@H]1Cc2c(O)cc3c(c2O[C@@H]1c1ccc(c(c1)O)O)[C@H]1[C@@H]2OC(=O)[C@@H]4[C@@]1(O3)C(=O)C(=C4c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(2 1176.13 BXGC0041409 (E,E)-N-Isobutyl-2,4-hexadecadienamide C20H37NO DVBUHWFEXOSULX-JLXBFWJWSA-N CCCCCCCCCCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C20H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h14-17,19H,4-13,18H2,1-3H3,(H,21,22)/b15-14+,17-16+ (2E,4E)-N-(2-methylpropyl)hexadeca-2,4-dienamide 307.29 6442402 BXGC0041410 n.a C48H70O14 OREMDKVSTHGUST-WNNKMZGNSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C(C4=O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C48H70O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-39,41- 870.48 BXGC0041411 lanatoside C C49H76O20 JAYAGJDXJIDEKI-UHFFFAOYSA-N OCC1OC(OC2C(C)OC(CC2OC(=O)C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CC(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)C(C(C1O)O)O InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23, [6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymet 984.49 3879 CHEMBL110309 BXGC0041412 (2R)-2,3-Dihydro-2-(1-methylethenyl)naphtho[2,3-b]furan-4,9-dione C15H12O3 ZDMOREUAQLXRCQ-GFCCVEGCSA-N CC(=C)[C@H]1CC2=C(O1)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H12O3/c1-8(2)12-7-11-13(16)9-5-3-4-6-10(9)14(17)15(11)18-12/h3-6,12H,1,7H2,2H3/t12-/m1/s1 (2R)-2-prop-1-en-2-yl-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione 240.08 101671141 BXGC0041413 dihydrogenistin C21H22O10 HZFUHKPAKUYSOB-KENFSNRMSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OCC(C3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,12,15,18-24,26-28H,7-8H2/t12?,15-,18-,19+,20-,21-/m1/s1 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 434.12 11070108 CHEMBL518255 BXGC0041414 protopine C20H19NO5 GPTFURBXHJWNHR-UHFFFAOYSA-N CN1CCc2cc3OCOc3cc2C(=O)Cc2c(C1)c1OCOc1cc2 InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 353.13 4970 CHEMBL453019 BXGC0041415 n.a C17H24O4 QAJQSFVKZGNURU-OFNOJSLBSA-N OC[C@@]1(C)C[C@@H]2[C@H]1CC(=O)/C(=C\CCC2=C)/COC(=O)C InChI=1S/C17H24O4/c1-11-5-4-6-13(9-21-12(2)19)16(20)7-15-14(11)8-17(15,3)10-18/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15+,17+/m0/s1 292.17 BXGC0041416 n.a C15H22O3 BWOPOAOBPJWDBF-LIIPTPMRSA-N O=C1O[C@H]2[C@H]([C@H]1C)CC[C@@]1(C2=C(C)CC[C@H]1O)C InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-11,13,16H,4-7H2,1-3H3/t9-,10+,11-,13+,15+/m1/s1 250.16 BXGC0041417 Santalol A C15H24O PDEQKAVEYSOLJX-BJMVGYQFSA-N OC/C(=C/CCC1(C)C2CC3C1(C)C3C2)/C InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5+ (E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methylpent-2-en-1-ol 220.18 5368797 BXGC0041418 Bis(2-Ethylhexyl) Hexanedioate C22H42O4 SAOKZLXYCUGLFA-UHFFFAOYSA-N CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 bis(2-ethylhexyl) hexanedioate 370.31 7641 74247 CHEMBL1414950 BXGC0041419 hinokiol C20H30O2 ODFCWXVQZAQDSO-CMKODMSKSA-N CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CC[C@@H](C3(C)C)O)C InChI=1S/C20H30O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17-18,21-22H,6-9H2,1-5H3/t17-,18-,20+/m0/s1 (2S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol 302.22 12310492 CHEMBL1277661 BXGC0041420 Kaempferol 3,7-di-O-sulfate C15H10O12S2 CBWPMMFEOJLIPC-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)O)O)OS(=O)(=O)O InChI=1S/C15H10O12S2/c16-8-3-1-7(2-4-8)14-15(27-29(22,23)24)13(18)12-10(17)5-9(6-11(12)25-14)26-28(19,20)21/h1-6,16-17H,(H,19,20,21)(H,22,23,24) [5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-sulfooxychromen-7-yl] hydrogen sulfate 445.96 12988285 BXGC0041421 Glucoluteolin C21H20O11 PEFNSGRTCBGNAN-RQUKQETFSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 44559826 BXGC0041422 Geranylgeranoic Acid C20H32O2 SZNLKILVMCHHSD-OZFNKYQOSA-N C/C(=C\CC/C(=C/C(=O)O)/C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C20H32O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h9,11,13,15H,6-8,10,12,14H2,1-5H3,(H,21,22)/b17-11+,18-13+,19-15+ (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid 304.24 5275521 CHEMBL171326 BXGC0041423 n.a C17H18O5 GRSSDSBXXKCPMW-CYBMUJFWSA-N COc1ccc(c(c1)O)C[C@@H](Cc1ccc2c(c1)OCO2)O InChI=1S/C17H18O5/c1-20-14-4-3-12(15(19)9-14)8-13(18)6-11-2-5-16-17(7-11)22-10-21-16/h2-5,7,9,13,18-19H,6,8,10H2,1H3/t13-/m1/s1 302.12 BXGC0041424 3beta-Hydroxyatractylon C15H20O2 HNLZDVOBUHDCLO-KCQAQPDRSA-N C=C1[C@@H](O)CC[C@]2([C@H]1Cc1c(C)coc1C2)C InChI=1S/C15H20O2/c1-9-8-17-14-7-15(3)5-4-13(16)10(2)12(15)6-11(9)14/h8,12-13,16H,2,4-7H2,1,3H3/t12-,13-,15+/m0/s1 (4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-ol 232.15 71448961 BXGC0041425 n.a C16H14O6 VODZWHSRITUHNI-LLVKDONJSA-N COc1cc(O)ccc1[C@H]1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C16H14O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3/t11-/m1/s1 302.08 BXGC0041426 n.a C15H26O2 VKULUTKCTSMXPO-NTEUORMPSA-N CC(CC(=O)OC/C(=C/CCC=C(C)C)/C)C InChI=1S/C15H26O2/c1-12(2)8-6-7-9-14(5)11-17-15(16)10-13(3)4/h8-9,13H,6-7,10-11H2,1-5H3/b14-9+ 238.19 BXGC0041427 praeruptorin E C24H28O7 UFUVJROSOIXJGR-WLISBCLRSA-N C/C=C(\C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m0/s1 [(9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate 428.18 6440581 BXGC0041428 Japonicone G C30H38O6 WGMMZFIBUILTBJ-LOIINJDASA-N CC1=C2C[C@H]3[C@H](C[C@@H]([C@@]42C([C@H]1[C@@]1(C4)C(=O)O[C@H]2[C@@H]1C=C1C(C)CC[C@H]([C@@]1(C2)C)O)O)C)OC(=O)C3=C InChI=1S/C30H38O6/c1-13-6-7-23(31)28(5)11-22-20(10-18(13)28)30(27(34)36-22)12-29-14(2)8-21-17(15(3)26(33)35-21)9-19(29)16(4)24(30)25(29)32/h10,13-14,17,20-25,31-32H,3,6-9,11-12H2,1-2,4-5H3/t13?,14-,17+,20-,21-,22+,23+,24-,25?,28+,29-,30-/m0/s1 494.27 102106318 BXGC0041429 (R)-alpha-Isopropenylbenzenemethanol C10H12O ZGYBYYJGIKPBFD-SNVBAGLBSA-N O[C@@H](c1ccccc1)C(=C)C InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-7,10-11H,1H2,2H3/t10-/m1/s1 (1R)-2-methyl-1-phenylprop-2-en-1-ol 148.09 7015153 BXGC0041430 Hyperoside C21H20O12 OVSQVDMCBVZWGM-STUVATENSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 12304330 CHEMBL457304 BXGC0041431 Igagenin C27H44O5 OQTHMXQOIPMBIV-JZRZCPCXSA-N OCC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC[C@H]3C(C1CC2)(C)C[C@@H](C(C3)O)O)C InChI=1S/C27H44O5/c1-15-24-23(32-27(15)9-6-16(13-28)14-31-27)11-20-18-5-4-17-10-21(29)22(30)12-26(17,3)19(18)7-8-25(20,24)2/h15-24,28-30H,4-14H2,1-3H3/t15?,16?,17-,18?,19?,20?,21?,22+,23?,24?,25?,26?,27?/m1/s1 448.32 5318409 BXGC0041432 mosin B C35H62O7 QCICHLFBIUXRKT-LGNIXYCESA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31-,32+,33+,34+/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-7-oxotridecyl]-2-methyl-2H-furan-5-one 594.45 44593340 CHEMBL447923 BXGC0041433 senecioic acid C5H8O2 YYPNJNDODFVZLE-UHFFFAOYSA-N CC(=CC(=O)O)C InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7) 3-methylbut-2-enoic acid 100.05 10931 CHEMBL115725 BXGC0041434 Cytochalasin F C29H37NO5 CXWYFIYZAZBQGQ-QJMMVEIUSA-N C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@@H]1O[C@]1(C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1)C InChI=1S/C29H37NO5/c1-18-9-7-13-21(31)15-16-24(32)34-29-22(14-8-10-18)26-28(3,35-26)19(2)25(29)23(30-27(29)33)17-20-11-5-4-6-12-20/h4-6,8,11-12,14-16,18-19,21-23,25-26,31H,7,9-10,13,17H2,1-3H3,(H,30,33)/b14-8+,16-15+/t18-,19+,21-,22+,23+,25+,26+,28-,29-/m 479.27 21672263 BXGC0041435 n.a C40H52N8O12S AZGANZVUWUCOGH-ZABKPZAWSA-N CSCC[C@H](C(=N[C@@H]([C@@H](N(C(=O)[C@@H]1N[C@@H](C)c2c(C1)cc(cc2)O)C)C)C(=N/C=C\1/C[C@H]([C@@H](O1)N1CCC(=NC1=O)O)O)O)O)N=C(N[C@H](C(=O)O)Cc1cccc(c1)O)O InChI=1S/C40H52N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-9,14,16,19-21,28-31,33,37,42,49-51H,10-1 868.34 BXGC0041436 diplotrin C C18H16O6 MFUQOJVVEIIGHY-UHFFFAOYSA-N COc1ccc2c(c1)oc(cc2=O)c1cc(OC)c(cc1O)OC InChI=1S/C18H16O6/c1-21-10-4-5-11-13(19)8-16(24-15(11)6-10)12-7-17(22-2)18(23-3)9-14(12)20/h4-9,20H,1-3H3 2-(2-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one 328.09 54672085 CHEMBL1910869 BXGC0041437 isomenthol C10H20O NOOLISFMXDJSKH-OPRDCNLKSA-N C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1 (1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol 156.15 19244 BXGC0041438 n.a C38H50O7 ONKOOMBIYOLKEL-MCDUMTBSSA-N CC(=CC[C@@H]1C[C@@]2(C/C=C(/[C@H](CC=C(C)C)O)\C)C(=C(C(=O)[C@@](C1(C)C)(C2=O)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)O)C InChI=1S/C38H50O7/c1-22(2)10-13-27-21-37(18-17-25(7)28(39)14-11-23(3)4)33(43)31(32(42)26-12-15-29(40)30(41)20-26)34(44)38(35(37)45,36(27,8)9)19-16-24(5)6/h10-12,15-17,20,27-28,39-41,43H,13-14,18-19,21H2,1-9H3/b25-17+/t27-,28+,37+,38-/m1/s1 618.36 CHEMBL1629875 BXGC0041439 Isoprocurcumenol C15H22O2 ITIGZFMSPAFZAE-WHOFXGATSA-N C=C1CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3/t11-,13-,15-/m0/s1 (3S,3aS,8aR)-3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one 234.16 14543198 BXGC0041440 (r)-3-hexanol C6H14O ZOCHHNOQQHDWHG-ZCFIWIBFSA-N CCC[C@@H](CC)O InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3/t6-/m1/s1 (3R)-hexan-3-ol 102.1 6994293 BXGC0041441 4',5,7-Trihydroxy-3-[2-O-alpha-L-rhamnopyranosyl-6-O-(3-O-beta-D-xylopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-galactopyranosyloxy]flavone C38H48O23 BMLXJHRQBRRIJE-IWZLKQDZSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C38H48O23/c1-11-21(43)26(48)29(51)37(56-11)61-34-27(49)24(46)19(10-54-36-30(52)32(22(44)12(2)55-36)59-35-28(50)23(45)17(42)9-53-35)58-38(34)60-33-25(47)20-16(41)7-15(40)8-18(20)57-31(33)13-3-5-14(39)6-4-13/h3-8,11-12,17,19,21-24,26-30,32,34-46,48 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chrom 872.26 10865825 BXGC0041442 Myrsinionoside D C19H36O7 IOICPLCBYINMDA-XEDNMXAHSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@H]2[C@H](C)C[C@@H](CC2(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H36O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h10-18,20-24H,5-9H2,1-4H3/t10-,11-,12+,13+,14-,15-,16+,17-,18-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]butan-2-yl]oxyoxane-3,4,5-triol 376.25 10384912 CHEMBL3608835 BXGC0041443 n.a C49H76O20 GFBRXNQJOYVBDW-CGYTUYIDSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CCOC2=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-21-42(67-37-18-32(53)43(22(2)62-37)68-38-19-33(64-24(4)51)44(23(3)63-38)69-46-41(57)40(56)39(55)34(20-50)66-46)31(52)17-36(61-21)65-26-9-12-47(5)25(15-26)7-8-29-30(47)16-35(54)48(6)28(10-13-49(29,48)59)27-11-14-60-45(27)58/h11,21-23, 984.49 BXGC0041444 Bis(demalonyl)monardaein cation C36H36O17 HFGYRTHYZMEEPZ-AQAMAIGXSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](C[O+]=C(C=Cc4ccc(cc4)O)O)[C@H]([C@@H]([C@H]2O)O)O)C(=C2C=CC(=O)C=C2)O3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)35(52-25)50-23-12-20(40)11-22-21(23)13-24(34(49-22)17-4-8-19(39)9-5-17)51-36-33(47)31(45)29(43)26(53-36)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/p+1/t25-,2 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 741.2 20054973 BXGC0041445 n.a C32H34O4 OPEMMZNZWWKQGT-UHFFFAOYSA-N COc1ccc(cc1)Cc1c(OC)cc(c(c1CCc1ccccc1)Cc1ccc(cc1)OC)OC InChI=1S/C32H34O4/c1-33-26-15-10-24(11-16-26)20-29-28(19-14-23-8-6-5-7-9-23)30(32(36-4)22-31(29)35-3)21-25-12-17-27(34-2)18-13-25/h5-13,15-18,22H,14,19-21H2,1-4H3 482.25 BXGC0041446 3-o-methylglucuronic acid C7H12O7 XBWZJBAVAXWBED-BGPJRJDNSA-N O=C[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)OC)O InChI=1S/C7H12O7/c1-14-6(3(9)2-8)4(10)5(11)7(12)13/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5-,6+/m0/s1 (2S,3R,4S,5R)-2,3,5-trihydroxy-4-methoxy-6-oxohexanoic acid 208.06 87595821 BXGC0041447 n.a C31H44O5 OCLJZXFQWBTOKB-KVYOIVLLSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)C(=O)C[C@]1(C3=CC(=O)C(=C1C)O)C)C)C InChI=1S/C31H44O5/c1-18-23(34)19(32)15-21-28(4)12-14-30(6)22-17-27(3,25(35)36-8)10-9-26(22,2)11-13-31(30,7)24(28)20(33)16-29(18,21)5/h15,22,24,34H,9-14,16-17H2,1-8H3/t22-,24+,26-,27-,28+,29-,30+,31-/m1/s1 496.32 BXGC0041448 (?)-Auranomide C C19H16N4O3 SKXHEWJKXKMUKV-AWEZNQCLSA-N OC(=N)CC[C@@H]1N=C(O)c2c(n3c1nc1ccccc1c3=O)cccc2 InChI=1S/C19H16N4O3/c20-16(24)10-9-14-17-21-13-7-3-1-5-11(13)19(26)23(17)15-8-4-2-6-12(15)18(25)22-14/h1-8,14H,9-10H2,(H2,20,24)(H,22,25)/t14-/m0/s1 3-[(7S)-5,13-dioxo-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepin-7-yl]propanamide 348.12 86287613 BXGC0041449 Degalactotigonin C50H82O22 BJNQXJIQCPPOHN-NUKVSUKUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O) InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-4 1034.53 162401 CHEMBL454566 BXGC0041450 rhyncophylline C22H28N2O4 DAXYUDFNWXHGBE-UHFFFAOYSA-N COC=C(C1CC2N(CC1CC)CCC12C(=Nc2c1cccc2)O)C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26) methyl 2-(6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate 384.2 409518 BXGC0041451 Methyl 3-phenylpropionate C10H12O2 RPUSRLKKXPQSGP-UHFFFAOYSA-N COC(=O)CCc1ccccc1 InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 methyl 3-phenylpropanoate 164.08 7643 CHEMBL2252087 BXGC0041452 1,2,3,4,4a,5,6,6aalpha,7,11,11abeta,11b-Dodecahydro-4,7beta,11balpha-trimethyl-4abeta-hydroxyphenanthro[3,2-b]furan-4alpha-methanol C20H30O3 JJYODIQCJCZJHA-DDOIZHBBSA-N OC[C@@]1(C)CCC[C@]2([C@@]1(O)CC[C@@H]1[C@@H]2Cc2c([C@@H]1C)cco2)C InChI=1S/C20H30O3/c1-13-14-5-9-20(22)18(2,12-21)7-4-8-19(20,3)16(14)11-17-15(13)6-10-23-17/h6,10,13-14,16,21-22H,4-5,7-9,11-12H2,1-3H3/t13-,14+,16+,18-,19-,20-/m1/s1 (4R,4aS,6aS,7R,11aS,11bR)-4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4a-ol 318.22 102074800 BXGC0041453 Glycyrrhizic Acid C42H62O16 LPLVUJXQOOQHMX-YFINQFFOSA-N O[C@@H]1C(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5R,6R)-6-[(2S,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carb 822.4 46878350 BXGC0041454 n.a C24H34O10 WWPFPQZQPCDPTQ-LKOSSWLVSA-N OC[C@H]1O[C@@H](Oc2c(CC=C(C)C)cc(c(c2O)CC=C(C)C)[C@H](C(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H34O10/c1-11(2)5-7-13-9-15(18(27)23(31)32)14(8-6-12(3)4)17(26)22(13)34-24-21(30)20(29)19(28)16(10-25)33-24/h5-6,9,16,18-21,24-30H,7-8,10H2,1-4H3,(H,31,32)/t16-,18-,19-,20+,21-,24+/m1/s1 482.22 BXGC0041455 Derriscandenoside E C29H34O15 KGOGPLIYSKLAJZ-GVSGZQIYSA-N COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)OC InChI=1S/C29H34O15/c1-11-19(30)23(34)25(36)28(42-11)41-10-17-21(32)24(35)26(37)29(44-17)43-16-8-15-18(22(33)27(16)39-3)20(31)14(9-40-15)12-4-6-13(38-2)7-5-12/h4-9,11,17,19,21,23-26,28-30,32-37H,10H2,1-3H3/t11-,17+,19+,21+,23+,24-,25+,26+,28+,29+/m0/s1 5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 622.19 11968407 BXGC0041456 neojiangyouaconitine C33H47NO9 WXQMJWAPTHUPHW-IRDVGXKISA-N COC[C@]12CCC(C34[C@@H]2[C@@H](OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@@H]4C[C@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC)OC InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3/t19-,20?,21+,22?,23-,24+,25?,26-,27+,28-,30-,31-,32?,33+/m0 601.33 45114350 BXGC0041457 sophoraflavanone B(1-) C20H20O5 LPEPZZAVFJPLNZ-SFHVURJKSA-M CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)[O-])O)C InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/p-1/t18-/m0/s1 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate 339.12 25200892 BXGC0041458 n.a C31H42O6 ORDLKHPYSBKJCH-NXKDKKSYSA-N CC(=O)Oc1c(OC(=O)C)cc(c2c1C[C@]1(O2)[C@@H](C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C InChI=1S/C31H42O6/c1-17-15-22(35-19(3)32)27(36-20(4)33)21-16-31(37-26(17)21)18(2)9-10-24-29(7)13-12-25(34)28(5,6)23(29)11-14-30(24,31)8/h15,18,23-24H,9-14,16H2,1-8H3/t18-,23-,24+,29-,30+,31-/m0/s1 510.3 BXGC0041459 Isolongifolen-9-one C15H22O LGSKOQUJWNADCQ-UHFFFAOYSA-N O=C1C=C2C(C)(C)C3CC2(C(C1)(C)C)CC3 InChI=1S/C15H22O/c1-13(2)9-11(16)7-12-14(3,4)10-5-6-15(12,13)8-10/h7,10H,5-6,8-9H2,1-4H3 218.17 90971 BXGC0041460 acantholide C19H24O6 MWYCMNPDBWRCKB-VRPNJRMNSA-N O=C/C/1=C/CC/C(=C\[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C(C)C)O)C(=C)C(=O)O2)/C InChI=1S/C19H24O6/c1-10(2)18(22)25-17-13(9-20)7-5-6-11(3)8-14-15(16(17)21)12(4)19(23)24-14/h7-10,14-17,21H,4-6H2,1-3H3/b11-8-,13-7-/t14-,15+,16+,17+/m1/s1 [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate 348.16 6436290 BXGC0041461 Magnolignan A C18H20O4 ORPULAPYNPMMAQ-CQSZACIVSA-N C=CCc1ccc(c(c1)c1cc(ccc1O)C[C@H](CO)O)O InChI=1S/C18H20O4/c1-2-3-12-4-6-17(21)15(9-12)16-10-13(5-7-18(16)22)8-14(20)11-19/h2,4-7,9-10,14,19-22H,1,3,8,11H2/t14-/m1/s1 (2R)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2-diol 300.14 11066525 CHEMBL2346748 BXGC0041462 n.a C23H32O5 FJMHBWMXAUXHCS-ULOJDIJKSA-N CCC(=O)O[C@H]1/C(=C/CC/C(=C/CC[C@@]2([C@@H](C[C@H]3[C@H]1OC(=O)C3=C)O2)C)/C)/C InChI=1S/C23H32O5/c1-6-19(24)26-20-15(3)11-7-9-14(2)10-8-12-23(5)18(28-23)13-17-16(4)22(25)27-21(17)20/h10-11,17-18,20-21H,4,6-9,12-13H2,1-3,5H3/b14-10+,15-11+/t17-,18-,20+,21-,23-/m1/s1 388.22 BXGC0041463 N-methylnandigerine C19H19NO4 WOIZHRXESCUSGM-LBPRGKRZSA-N COc1c(O)ccc2c1c1c3OCOc3cc3c1[C@H](C2)N(C)CC3 InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(21)18(22-2)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1 325.13 497829 BXGC0041464 damascenine C10H13NO3 ZRWJIZYZTLTXJI-UHFFFAOYSA-N COC(=O)c1cccc(c1NC)OC InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3 methyl 3-methoxy-2-(methylamino)benzoate 195.09 21368 BXGC0041465 trans-2-Hepten-1-ol C7H14O ASFYPVGAALGVNR-AATRIKPKSA-N CCCC/C=C/CO InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3/b6-5+ (E)-hept-2-en-1-ol 114.1 5318017 CHEMBL2228464 BXGC0041466 Desulphosinigrin C10H17NO6S NMXWTQFCMCVSFH-GLVDENFASA-N C=CC/C(=N/O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C10H17NO6S/c1-2-3-6(11-16)18-10-9(15)8(14)7(13)5(4-12)17-10/h2,5,7-10,12-16H,1,3-4H2/b11-6-/t5-,7-,8+,9-,10+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-hydroxybut-3-enimidothioate 279.08 101648144 BXGC0041467 lupanine C15H24N2O JYIJIIVLEOETIQ-RFQIPJPRSA-N O=C1CCC[C@H]2N1C[C@H]1C[C@H]2CN2[C@H]1CCCC2 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12+,13-,14+/m0/s1 248.19 12310653 BXGC0041468 Alysifolinone C16H14O6 YNYGAMJOLICYES-AWEZNQCLSA-N COc1cc(O)cc(c1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C16H14O6/c1-21-11-3-8(2-9(17)4-11)14-7-13(20)16-12(19)5-10(18)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 (2S)-5,7-dihydroxy-2-(3-hydroxy-5-methoxyphenyl)-2,3-dihydrochromen-4-one 302.08 42607889 BXGC0041469 n.a C15H12O4 XQVRVLVORPSYNU-PHIGAYBXSA-N CC#CC#C/C=C/1\C=C[C@]2(O1)OC=C[C@H]2OC(=O)C InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+/t14-,15-/m1/s1 [(2E,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate 256.07 92269932 BXGC0041470 n.a C30H20O9 PXSKWUOTHDALDG-DHIUTWEWSA-N OCc1cc(O)c2c(c1)[C@@H](c1c(C2=O)c(O)ccc1)[C@@H]1c2cccc(c2C(=O)c2c1cc(cc2O)C(=O)O)O InChI=1S/C30H20O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,22-23,31-35H,11H2,(H,38,39)/t22-,23-/m1/s1 524.11 135397905 BXGC0041471 (+)-(S,R)-epoxyartemidin C13H12O3 VNEONZFLGNRQJT-CMPLNLGQSA-N CC[C@@H]1O[C@H]1c1cc2ccccc2c(=O)o1 InChI=1S/C13H12O3/c1-2-10-12(15-10)11-7-8-5-3-4-6-9(8)13(14)16-11/h3-7,10,12H,2H2,1H3/t10-,12+/m0/s1 3-[(2R,3S)-3-ethyloxiran-2-yl]isochromen-1-one 216.08 21580105 CHEMBL464936 BXGC0041472 n.a C22H26O7 SHNUWMDCCQKKKN-WQMJKPAKSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OC/C=C(/CC[C@@H](C(O)(C)C)O)\C InChI=1S/C22H26O7/c1-13(5-7-16(23)22(2,3)25)9-11-28-21-19-15(10-12-27-19)18(26-4)14-6-8-17(24)29-20(14)21/h6,8-10,12,16,23,25H,5,7,11H2,1-4H3/b13-9+/t16-/m0/s1 402.17 BXGC0041473 gymnopusin C17H16O5 GIVSZLKTIBWYRM-UHFFFAOYSA-N COc1c(O)cc2c(c1OC)c1ccc(cc1c(c2)OC)O InChI=1S/C17H16O5/c1-20-14-7-9-6-13(19)16(21-2)17(22-3)15(9)11-5-4-10(18)8-12(11)14/h4-8,18-19H,1-3H3 3,4,9-trimethoxyphenanthrene-2,7-diol 300.1 14505894 CHEMBL2208383 BXGC0041474 n.a C20H23NO4 SSYRKFOBOISIEN-INIZCTEOSA-N COc1cc(ccc1OC)C[C@@H]1N(C)CCc2c1cc1OCOc1c2 InChI=1S/C20H23NO4/c1-21-7-6-14-10-19-20(25-12-24-19)11-15(14)16(21)8-13-4-5-17(22-2)18(9-13)23-3/h4-5,9-11,16H,6-8,12H2,1-3H3/t16-/m0/s1 341.16 BXGC0041475 n.a C23H34O5 VSUGZDDLYRRKMV-WZZJPNINSA-N CCCCCCCCCC/C=C/C=C/C(=O)/C=C(/C(=O)/C(=C/C(=O)CC)/O)\O InChI=1S/C23H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20(25)18-22(27)23(28)21(26)17-19(24)4-2/h13-18,26-27H,3-12H2,1-2H3/b14-13+,16-15+,21-17-,22-18- 390.24 BXGC0041476 n.a C19H26O7 SBUVSHZAVGHTPT-QCIYYODMSA-N OC/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2[C@H](C/C(=C/CC1)/COC(=O)C)OC(=O)C)C InChI=1S/C19H26O7/c1-11-18-16(25-13(3)22)8-15(10-24-12(2)21)6-4-5-14(9-20)7-17(18)26-19(11)23/h6-7,11,16-18,20H,4-5,8-10H2,1-3H3/b14-7-,15-6-/t11-,16-,17+,18+/m0/s1 366.17 BXGC0041477 n.a C18H18O4 PGHBBIGTSOOJFR-UHFFFAOYSA-N C=CCc1cc(O)c(cc1CC=Cc1ccc(c(c1)O)O)O InChI=1S/C18H18O4/c1-2-4-13-10-17(21)18(22)11-14(13)6-3-5-12-7-8-15(19)16(20)9-12/h2-3,5,7-11,19-22H,1,4,6H2 298.12 BXGC0041478 Melilotigenin B C30H46O3 AKFPPARWAOGYCP-QMTZRBPCSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1=O)(C)C)C)C)C InChI=1S/C30H46O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-22,31H,9-18H2,1-7H3/t20-,21+,22+,26+,27-,28+,29+,30+/m0/s1 (4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,10,12,12a,14,14a-dodecahydropicene-3,9-dione 454.34 91895471 BXGC0041479 Semialactone C30H44O4 GNMZYIRHZHRDGC-GJHSOGOJSA-N C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@@]31CC[C@](OC3)(C2(C)C)O)C)[C@@H]1CC=C(C(=O)O1)C InChI=1S/C30H44O4/c1-18-7-9-22(34-25(18)31)19(2)20-11-13-27(5)21(20)8-10-24-28(27,6)14-12-23-26(3,4)30(32)16-15-29(23,24)17-33-30/h7,20-24,32H,2,8-17H2,1,3-6H3/t20-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1 468.32 91895428 BXGC0041480 n.a C15H24O PYNBPBFJIFSMEA-NILFDRSVSA-N CC1=CC[C@]2(C(=C(C)[C@@H](C[C@@H]2C)O)CC1)C InChI=1S/C15H24O/c1-10-5-6-13-12(3)14(16)9-11(2)15(13,4)8-7-10/h7,11,14,16H,5-6,8-9H2,1-4H3/t11-,14+,15+/m0/s1 (2R,4S,4aR)-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol 220.18 23426773 BXGC0041481 Shikonofuran E C21H24O5 MIIXCJKPPPUPOJ-UHFFFAOYSA-N CC(=CCC(c1coc(c1)c1cc(O)ccc1O)OC(=O)C=C(C)C)C InChI=1S/C21H24O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,9-12,19,22-23H,8H2,1-4H3 [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbut-2-enoate 356.16 5321290 50363753 CHEMBL1944654 BXGC0041482 n.a C47H76O17 FYSVMXWLJSUANI-KMVQHFQESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(O)C[C@@H](OC2=O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H76O17/c1-21(2)17-23-18-47(57,42(56)60-23)25-11-15-45(7)24(25)9-10-29-44(6)14-13-30(43(4,5)28(44)12-16-46(29,45)8)62-41-38(64-40-36(55)34(53)31(50)22(3)59-40)37(33(52)27(19-48)61-41)63-39-35(54)32(51)26(49)20-58-39/h17,22-41,48-55,57H,9-16,18- 912.51 BXGC0041483 Oleyl chloride C18H35Cl IFABLCIRROMTAN-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCCl InChI=1S/C18H35Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-18H2,1H3/b10-9- (Z)-1-chlorooctadec-9-ene 286.24 5367784 BXGC0041484 Neocarlinoside C26H28O15 XBGYTZHKGMCEGE-CYKGWVDRSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@H]2OC[C@@H]([C@H](C2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13?,17+,18+,21-,22?,23?,25+,26-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 580.14 44257927 BXGC0041485 Glycorine C9H8N2O QAXCWBIVFCEYGG-UHFFFAOYSA-N Cn1cnc(=O)c2c1cccc2 InChI=1S/C9H8N2O/c1-11-6-10-9(12)7-4-2-3-5-8(7)11/h2-6H,1H3 1-methylquinazolin-4-one 160.06 18992 BXGC0041486 n.a C20H24O9 SPZKLFHHFIWTLW-VXCXRIIZSA-N OC[C@H]1O[C@@H](OC/C(=C/Cc2c(O)ccc3c2oc(=O)cc3)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O9/c1-10(9-27-20-18(26)17(25)16(24)14(8-21)28-20)2-5-12-13(22)6-3-11-4-7-15(23)29-19(11)12/h2-4,6-7,14,16-18,20-22,24-26H,5,8-9H2,1H3/b10-2+/t14-,16-,17+,18-,20-/m1/s1 408.14 BXGC0041487 8Alpha-O-(3,4-Dihydroxy-2-Methylenebutanoyloxy)Dehydromelitensine C20H26O7 KUOSLPBZDWVFER-XFNMEUKGSA-N OCC(=C)[C@@H]1[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@@]1(C)C=C)OC(=O)C(=C)[C@H](CO)O InChI=1S/C20H26O7/c1-6-20(5)7-14(26-18(24)11(3)13(23)9-22)15-12(4)19(25)27-17(15)16(20)10(2)8-21/h6,13-17,21-23H,1-4,7-9H2,5H3/t13-,14-,15+,16+,17-,20+/m0/s1 [(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate 378.17 44566540 CHEMBL463085 BXGC0041488 gibberellin A4 C19H24O5 RSQSQJNRHICNNH-NFMPGMCNSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)O)[C@@](C)([C@H](CC1)O)C(=O)O3 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 332.16 92109 DB07815 GA4 BXGC0041489 Hispidogenin C27H42O4 OSMUXUOZBJAURW-KXZFVKGTSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1C[C@H]2O)(C)CCC(=O)C3)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-24,29H,5-14H2,1-4H3/t15-,16+,17+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1 430.31 10365414 BXGC0041490 2-methyl-5-(1-methylethyl)bicyclo(3.1.0)hexan-2-ol C10H18O KXSDPILWMGFJMM-AEJSXWLSSA-N CC([C@]12CC[C@@]([C@@H]2C1)(C)O)C InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1 (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol 154.14 6326181 BXGC0041491 n.a C25H32O10 QTHUZQARAGSYCR-RHYURTMNSA-N O=C(/C=C\c1ccccc1)OC[C@H]1O[C@H](O[C@@H]2CC=C[C@@]3([C@H]2[C@@](C)(O)C[C@H]3O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C25H32O10/c1-24(31)12-17(26)25(32)11-5-8-15(22(24)25)34-23-21(30)20(29)19(28)16(35-23)13-33-18(27)10-9-14-6-3-2-4-7-14/h2-7,9-11,15-17,19-23,26,28-32H,8,12-13H2,1H3/b10-9-/t15-,16-,17-,19-,20-,21+,22-,23+,24+,25-/m1/s1 492.2 BXGC0041492 (3S,9R,10R)-gensenoyne C C17H24O3 WNVDKDQMWFSCPI-GVDBMIGSSA-N C=CCCCCC[C@H]([C@@H](CC#CC#C[C@H](C=C)O)O)O InChI=1S/C17H24O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h3-4,15-20H,1-2,5-7,10,13-14H2/t15-,16+,17+/m0/s1 (3S,9R,10R)-heptadeca-1,16-dien-4,6-diyne-3,9,10-triol 276.17 52952434 BXGC0041493 n.a C27H44O5 OQTHMXQOIPMBIV-KVIGOGPASA-N OC[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@H]1CC[C@H]3[C@]([C@@H]1CC2)(C)C[C@@H]([C@H](C3)O)O)C InChI=1S/C27H44O5/c1-15-24-23(32-27(15)9-6-16(13-28)14-31-27)11-20-18-5-4-17-10-21(29)22(30)12-26(17,3)19(18)7-8-25(20,24)2/h15-24,28-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 448.32 BXGC0041494 n.a C17H20O9 MZNIJRAPCCELQX-LNCBFAARSA-N COC(=O)[C@@]1(O)C[C@@H](O)[C@@H]([C@@H](C1)OC(=O)C=Cc1ccc(c(c1)O)O)O InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/t12-,13-,15+,17-/m1/s1 368.11 BXGC0041495 isonaamidine E C24H25N5O5 IAZXKPUWJIHMFV-UHFFFAOYSA-N COc1ccc(cc1)Cn1cc(nc1N=C1N=C(N(C1=O)C)O)Cc1ccc(c(c1)OC)OC InChI=1S/C24H25N5O5/c1-28-22(30)21(27-24(28)31)26-23-25-17(11-16-7-10-19(33-3)20(12-16)34-4)14-29(23)13-15-5-8-18(32-2)9-6-15/h5-10,12,14H,11,13H2,1-4H3,(H,25,26,27,31) 5-[[4-[(3,4-dimethoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]amino]-3-methylimidazole-2,4-dione 463.19 135517487 CHEMBL484652 BXGC0041496 3,5-Hexalobine B C18H23NO KOFIOGYJBGNOJC-QGZVFWFLSA-N CC(=CCc1ccc2c(c1)c(c[nH]2)C[C@H]1OC1(C)C)C InChI=1S/C18H23NO/c1-12(2)5-6-13-7-8-16-15(9-13)14(11-19-16)10-17-18(3,4)20-17/h5,7-9,11,17,19H,6,10H2,1-4H3/t17-/m1/s1 3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(3-methylbut-2-enyl)-1H-indole 269.18 10061637 BXGC0041497 (2R,2'R)-2alpha,2'alpha-Bis(3,4,5-triacetoxyphenyl)-4beta,8'-bichroman-3alpha,3'beta,5,5',7,7'-hexol hexaacetate C54H50O26 YCVWONKOPSUBJP-SJAAIEFLSA-N CC(=O)Oc1cc2O[C@H](c3cc(OC(=O)C)c(c(c3)OC(=O)C)OC(=O)C)[C@@H]([C@H](c2c(c1)OC(=O)C)c1c(OC(=O)C)cc(c2c1O[C@@H]([C@H](C2)OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C54H50O26/c1-21(55)67-35-17-38(69-23(3)57)46-39(18-35)79-50(34-15-43(73-27(7)61)53(77-31(11)65)44(16-34)74-28(8)62)54(78-32(12)66)48(46)47-40(70-24(4)58)20-37(68-22(2)56)36-19-45(75-29(9)63)49(80-51(36)47)33-13-41(71-25(5)59)52(76-30(10)64)42(14- [(2R,3S)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-8-[(2R,3R,4R)-3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate 1114.26 16175825 BXGC0041498 erythro-Guaiacylglycerol C10H14O5 LSKFUSLVUZISST-WCBMZHEXSA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)O InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m0/s1 (1R,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol 214.08 51382654 BXGC0041499 Helminthogermacrene C15H24 XMRKUJJDDKYUHV-SOMPWSNVSA-N C/C/1=C\CC/C(=C\C[C@@H](CC1)C(=C)C)/C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9-/t15-/m1/s1 (1E,5Z,8R)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene 204.19 71306395 BXGC0041500 n.a C17H27BrO2 WTQIAPXEMPKFIK-UXLLHSPISA-N C=C[C@](OC(=O)C)(CC[C@H]1C(=CC[C@H](C1(C)C)Br)C)C InChI=1S/C17H27BrO2/c1-7-17(6,20-13(3)19)11-10-14-12(2)8-9-15(18)16(14,4)5/h7-8,14-15H,1,9-11H2,2-6H3/t14-,15+,17-/m0/s1 342.12 BXGC0041501 Onjisaponin G C70H104O32 CENRZIDATJANJW-ZBCZDJFHSA-N OC[C@H]1O[C@@H](OC2C(O)C[C@]3(C(C2(C)C(=O)O)CC[C@@]2(C3CC=C3[C@@]2(CO)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)OC(=O)/C=C/c2cc InChI=1S/C70H104O32/c1-30-50(97-42(76)14-11-32-21-37(89-8)52(91-10)38(22-32)90-9)48(82)54(100-59-49(83)53(99-61-55(84)70(88,28-73)29-93-61)51(31(2)94-59)98-57-46(80)43(77)36(75)26-92-57)60(95-30)102-63(87)68-18-17-64(3,4)23-34(68)33-12-13-40-65(5)24-35(74 (6aR,6bR,8aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)pro 1456.65 10057331 BXGC0041502 Neocaesalpin F C28H36O7 XOEYPDLMHSWXIW-ZUYZVAOBSA-N CO[C@@]12OC(=O)C=C2[C@@H]([C@H]2[C@H](C1)[C@@]1(C)CCCC([C@@]1([C@@H]([C@@H]2O)OC(=O)c1ccccc1)O)(C)C)C InChI=1S/C28H36O7/c1-16-18-14-20(29)35-27(18,33-5)15-19-21(16)22(30)23(34-24(31)17-10-7-6-8-11-17)28(32)25(2,3)12-9-13-26(19,28)4/h6-8,10-11,14,16,19,21-23,30,32H,9,12-13,15H2,1-5H3/t16-,19-,21-,22+,23+,26+,27+,28+/m0/s1 [(4aR,5R,6R,6aS,7R,10aR,11aS,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate 484.25 11386164 BXGC0041503 (+)-3,4,3',4'-Tetrahydroxy-9,7'alpha-Epoxylignano-7 Alpha,9'-Lactone C18H16O7 DFZNKMAEHVZMHR-YQMWTZAJSA-N O=C1O[C@@H]([C@@H]2[C@H]1[C@H](OC2)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C18H16O7/c19-11-3-1-8(5-13(11)21)16-10-7-24-17(15(10)18(23)25-16)9-2-4-12(20)14(22)6-9/h1-6,10,15-17,19-22H,7H2/t10-,15-,16+,17+/m0/s1 (3S,3aS,6S,6aR)-3,6-bis(3,4-dihydroxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one 344.09 16681478 50208825 CHEMBL227135 BXGC0041504 n.a C25H32O9 WWVADQKFJWVGDY-FRYNWKEPSA-N COC1=C(C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@@H](C1=O)[C@@]1(C)C(=O)[C@@H](OC(=O)C)C[C@H]([C@@H]1[C@H]3OC(=O)C)C)C InChI=1S/C25H32O9/c1-10-8-15(32-12(3)26)22(30)25(6)17(10)20(33-13(4)27)23-24(5)14(9-16(28)34-23)11(2)19(31-7)18(29)21(24)25/h10,14-15,17,20-21,23H,8-9H2,1-7H3/t10-,14+,15+,17-,20-,21-,23-,24+,25+/m1/s1 476.2 BXGC0041505 n.a C15H20O2 YRYJELNGMLPXRY-UUIJZJDISA-N C=C1CCC[C@]2([C@@H]1C[C@@H]1C(=C2)OC(=O)[C@H]1C)C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,10-12H,1,4-7H2,2-3H3/t10-,11-,12+,15+/m0/s1 232.15 BXGC0041506 (R)-Ginsenoside Rg2 C42H72O13 AGBCLJAHARWNLA-DKXTZBOQSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27 (2S,3R,4S,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6 784.5 75409817 BXGC0041507 Diosmetin 3'-O-beta-D-glucopyranoside C22H22O11 VSFKAJPKOFGJTH-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2OC)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-13-3-2-9(14-7-12(26)18-11(25)5-10(24)6-16(18)31-14)4-15(13)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 5,7-dihydroxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 462.12 15747332 CHEMBL3589341 BXGC0041508 Ferruginol C20H30O QXNWVJOHUAQHLM-UHFFFAOYSA-N CC(c1cc2CCC3C(c2cc1O)(C)CCCC3(C)C)C InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3 4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 286.23 521330 BXGC0041509 n.a C22H28O7 CAUANPLJFMVCHO-NHLYHVRYSA-N COc1cc(cc(c1O)OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3/t11-,12+,21-,22+ 4-[(2S,3S,4R,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 404.18 13870575 BXGC0041510 (1R,10S)-10-Hydroxy-1,6-Dimethyl-10-(2-Oxopropyl)-1,2-Dihydronaphtho[1,2-G][1]Benzofuran-11-One C21H20O4 WQYKPUPMMFGHQW-QKVFXAPYSA-N CC(=O)C[C@@]1(O)C(=O)C2=C(c3c1c1cccc(c1cc3)C)OC[C@@H]2C InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21-/m0/s1 (1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one 336.14 3083514 CHEMBL2261306 BXGC0041511 28-epi-Sengosterone C29H44O9 YQCOGGGDJXBMBU-ZHDQNANASA-N O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@]([C@@H](C[C@@H]1[C@H](C)OC(=O)[C@H]1C)O)(O)C)C InChI=1S/C29H44O9/c1-14-16(15(2)38-24(14)34)10-22(32)27(5,35)21-7-9-28(36)18-11-23(33)29(37)13-20(31)19(30)12-26(29,4)17(18)6-8-25(21,28)3/h11,14-17,19-22,30-32,35-37H,6-10,12-13H2,1-5H3/t14-,15-,16-,17-,19-,20+,21-,22+,25+,26+,27+,28+,29+/m0/s1 (3S,4S,5S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one 536.3 101355230 BXGC0041512 lupan-3beta,20-diol C30H52O2 YDNYDUBBAZTLTQ-LIVJDELJSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(O)(C)C)C)C)C InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 444.4 10003607 BXGC0041513 n.a C56H100O3 YPIZNKSAWDVKSW-UJHDMAECSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@]12CCC(C[C@H]2C2=CC[C@@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C56H100O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-43-59-50(58)56-41-39-51(2,3)44-46(56)45-33-34-48-53(6)37-36-49(57)52(4,5)47(53)35-38-55(48,8)54(45,7)40-42-56/h33,46-49,57H,9-32,34-44H2,1-8H3/t46-,47+,48-,49-,53 820.77 BXGC0041514 alpha-solamargine C45H73NO16 QCTMYNGDIBTNSK-NJWQQIEESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1 883.49 71307575 BXGC0041515 Wilfordic acid C11H13NO4 XXBHNXCTBWSVCQ-UHFFFAOYSA-N OC(=O)CC(Cc1ncccc1C(=O)O)C InChI=1S/C11H13NO4/c1-7(6-10(13)14)5-9-8(11(15)16)3-2-4-12-9/h2-4,7H,5-6H2,1H3,(H,13,14)(H,15,16) 2-(3-carboxy-2-methylpropyl)pyridine-3-carboxylic acid 223.08 5315304 BXGC0041516 javanicoside B C32H44O16 NLCZJLRVAIBIDP-FCODWIRGSA-N OC[C@H]1O[C@@H](OC2=C[C@@H](C)[C@H]3[C@@](C2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)CC(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h7,11-13,15-16,18-24,26,28,33,35-38,40H,6,8-10H2,1-5H3/t12-,13+,15-,16-,18-,19+,20 684.26 11169907 CHEMBL503591 BXGC0041517 Monocrotaline C16H23NO6 QVCMHGGNRFRMAD-XFGHUUIASA-N O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 325.15 9415 CHEMBL521035 BXGC0041518 Lactiflorasyne C19H22O5 RYAXKMRZPSXCFZ-UHFFFAOYSA-N CC#CC#COC1=CC2(C3C1O3)CCC(CO2)OC(=O)CC(C)C InChI=1S/C19H22O5/c1-4-5-6-9-21-15-11-19(18-17(15)24-18)8-7-14(12-22-19)23-16(20)10-13(2)3/h11,13-14,17-18H,7-8,10,12H2,1-3H3 (4-penta-1,3-diynoxyspiro[6-oxabicyclo[3.1.0]hex-3-ene-2,6'-oxane]-3'-yl) 3-methylbutanoate 330.15 5318915 BXGC0041519 laxiflorolide A C22H30O7 LEZIAYCXBOCYGM-DGCLIJPESA-N C[C@@H]1OC(=O)[C@@](C1)(O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]32CO[C@H](CC3=O)C1(C)C)O InChI=1S/C22H30O7/c1-10-8-22(27,19(26)29-10)11-4-5-13-12(6-11)16(24)17(25)18-20(2,3)15-7-14(23)21(13,18)9-28-15/h10-13,15,17-18,25,27H,4-9H2,1-3H3/t10-,11+,12+,13+,15+,17+,18+,21+,22-/m0/s1 406.2 60154782 CHEMBL2088261 BXGC0041520 Reiniose D C42H48O20 APIWWXSYSKBFML-XHDXVRCZSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(CO)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C42H48O20/c1-21-30(46)32(48)34(50)40(56-21)57-25-15-13-22(17-26(25)54-2)14-16-29(45)59-36-28(19-55-38(52)23-9-5-3-6-10-23)58-41(35(51)33(36)49)62-42(20-44)37(31(47)27(18-43)61-42)60-39(53)24-11-7-4-8-12-24/h3-17,21,27-28,30-37,40-41,43-44,46-51H, [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]methyl benzoate 872.27 11968891 BXGC0041521 n.a C19H32O3 OFAZPSYXUKIJIK-IJFCHDLXSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C)C InChI=1S/C19H32O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13+,14+,15+,16-,17-,18+,19-/m0/s1 308.24 BXGC0041522 n.a C39H46O5 JAOKJWAOOMRVIW-FDEWBFOVSA-N CC(=C[C@@H]1Oc2c(O)c(cc3c2c([C@H]1[C@@H]1C(=C(O)C(=O)c2c1ccc1c2[C@@H](O)CCC1(C)C)C(C)C)c(C)cc3)C(C)C)C InChI=1S/C39H46O5/c1-18(2)16-27-34(29-21(7)10-11-22-17-24(19(3)4)35(41)38(44-27)30(22)29)31-23-12-13-25-33(26(40)14-15-39(25,8)9)32(23)37(43)36(42)28(31)20(5)6/h10-13,16-17,19-20,26-27,31,34,40-42H,14-15H2,1-9H3/t26-,27-,31-,34-/m0/s1 594.33 BXGC0041523 n.a C32H44O9 SGUCHYFOTGXDTG-IEPPCUIASA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2[C@@H](O)C=C2[C@H]1C=C(O)C(=O)C2(C)C)C)C)(O)C)(C)C InChI=1S/C32H44O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-13,18-19,21,24-25,34-36,40H,14-15H2,1-9H3/b11-10+/t18-,19+,21-,24+,25+,29+,30-,31-,32+/m1/s1 [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate 572.3 16216753 BXGC0041524 n.a C20H24O6 FNOWQNASVNSUCO-NVXYBZNCSA-N C/C=C(\[C@@]1(O)O[C@@H]2[C@H]3[C@]1(C)C(=O)O[C@H]3/C=C(\C1=CC(=O)[C@](C2)(C)O1)/C)/C InChI=1S/C20H24O6/c1-6-11(3)20(23)19(5)16-13(24-17(19)22)7-10(2)12-8-15(21)18(4,25-12)9-14(16)26-20/h6-8,13-14,16,23H,9H2,1-5H3/b10-7-,11-6-/t13-,14-,16-,18+,19+,20+/m0/s1 360.16 BXGC0041525 THERALIN C16H12O6 JNJLRXUXPJHPCK-UHFFFAOYSA-N COc1cc(O)ccc1c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C16H12O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-7,17-19H,1H3 5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)chromen-4-one 300.06 44264432 50142191 CHEMBL7348 BXGC0041526 n.a C54H50O26 ACGKDGAOVNDURV-NWPHWBJNSA-N CC(=O)Oc1cc2O[C@H](c3cc(OC(=O)C)c(c(c3)OC(=O)C)OC(=O)C)[C@@H]([C@H](c2c(c1)OC(=O)C)c1c(OC(=O)C)cc2c(c1OC(=O)C)C[C@H]([C@H](O2)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C54H50O26/c1-21(55)67-35-17-38(68-22(2)56)46-39(18-35)80-50(34-15-43(72-26(6)60)53(77-31(11)65)44(16-34)73-27(7)61)54(78-32(12)66)48(46)47-40(69-23(3)57)20-37-36(51(47)75-29(9)63)19-45(74-28(8)62)49(79-37)33-13-41(70-24(4)58)52(76-30(10)64)42(14- 1114.26 BXGC0041527 n.a C20H30O5 GJLXKDUVDSBYLG-NADONXBDSA-N OC[C@]1(C)CC(=C)[C@H]([C@@]2([C@H]1C[C@H](O)CC2)C)C/C=C\1/[C@@H](O)COC1=O InChI=1S/C20H30O5/c1-12-9-19(2,11-21)17-8-13(22)6-7-20(17,3)15(12)5-4-14-16(23)10-25-18(14)24/h4,13,15-17,21-23H,1,5-11H2,2-3H3/b14-4-/t13-,15-,16+,17+,19+,20-/m1/s1 350.21 BXGC0041528 12-Hydroxy-11-Methoxyabieta-8,11,13-Trien-7-One C21H30O3 HOQDFKUSWWBYGK-KKSFZXQISA-N COc1c(O)c(cc2c1[C@@]1(C)CCCC([C@@H]1CC2=O)(C)C)C(C)C InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)19(24-6)18(13)23/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1 (4aS,10aS)-6-hydroxy-5-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 330.22 56683169 CHEMBL1813346 BXGC0041529 (Z)-2beta-hydroxy-14-hydro-beta-santalol C15H26O2 DZAZSBAAFSSMAB-RNCHGQBNSA-N OC/C(=C\CC[C@@]1(C)[C@@H]2CC[C@H]([C@@]1(C)O)C2)/C InChI=1S/C15H26O2/c1-11(10-16)5-4-8-14(2)12-6-7-13(9-12)15(14,3)17/h5,12-13,16-17H,4,6-10H2,1-3H3/b11-5-/t12-,13+,14+,15-/m1/s1 (1R,2S,3R,4S)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2,3-dimethylbicyclo[2.2.1]heptan-3-ol 238.19 11390779 CHEMBL511362 BXGC0041530 (+)-beta-caryophyllene C15H24 NPNUFJAVOOONJE-IOMPXFEGSA-N C/C/1=C\CCC(=C)[C@H]2[C@H](CC1)C(C2)(C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 (1S,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene 204.19 20831623 BXGC0041531 Convalloside C35H52O15 BHWKWRJEHRYZOO-UHFFFAOYSA-N OCC1OC(OC2C(C)OC(C(C2O)O)OC2CCC3(C(C2)(O)CCC2C3CCC3(C2(O)CCC3C2=COC(=O)C2)C)C=O)C(C(C1O)O)O InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h14-16,18-22,24-31,36,39-45H,3-13H2,1-2H3 3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(2-oxo-3H-furan-4-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 712.33 3649385 BXGC0041532 Pseudolaric Acid G C22H28O7 GFNSUMXEBWZIRI-OXLLHMEESA-N CC(=O)O[C@@]12CC=C([C@@H](C[C@@]32CC[C@H]1[C@@](C)(/C=C/C=C(/C(=O)O)\C)OC3=O)O)C InChI=1S/C22H28O7/c1-13-7-11-22(28-15(3)23)17-8-10-21(22,12-16(13)24)19(27)29-20(17,4)9-5-6-14(2)18(25)26/h5-7,9,16-17,24H,8,10-12H2,1-4H3,(H,25,26)/b9-5+,14-6+/t16-,17+,20-,21+,22+/m1/s1 404.18 10894737 CHEMBL222475 BXGC0041533 n.a C48H76O17 ZIRMNOUZKRFCMK-BQPDHJKLSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)C)O)O)O InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7 924.51 102316696 BXGC0041534 (3R,4S)-4-Hydroxylasiodiplodin C17H24O5 JDSAQKQEQDPDIP-RISCZKNCSA-N COc1cc(O)cc2c1C(=O)O[C@H](C)[C@@H](O)CCCCCC2 InChI=1S/C17H24O5/c1-11-14(19)8-6-4-3-5-7-12-9-13(18)10-15(21-2)16(12)17(20)22-11/h9-11,14,18-19H,3-8H2,1-2H3/t11-,14+/m1/s1 (8S,9R)-8,15-dihydroxy-13-methoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 308.16 71713363 BXGC0041535 propylure C18H32O2 CZXDHMZKNAOPHQ-VOTSOKGWSA-N CCCC(=CCC/C=C/CCCCOC(=O)C)CCC InChI=1S/C18H32O2/c1-4-13-18(14-5-2)15-11-9-7-6-8-10-12-16-20-17(3)19/h6-7,15H,4-5,8-14,16H2,1-3H3/b7-6+ [(5E)-10-propyltrideca-5,9-dienyl] acetate 280.24 5363412 BXGC0041536 calamistrin E C36H64O6 UNXIMIFMCNSOAC-QBXDJIRYSA-N CCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCC[C@H](CCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C36H64O6/c1-3-4-5-6-7-8-9-10-13-16-19-22-32(38)34-26-27-35(42-34)33(39)23-20-17-14-11-12-15-18-21-31(37)25-24-30-28-29(2)41-36(30)40/h13,16,28-29,31-35,37-39H,3-12,14-15,17-27H2,1-2H3/b16-13-/t29-,31+,32+,33+,34+,35+/m0/s1 (2S)-4-[(3R,13R)-3,13-dihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxytetradec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 592.47 11801608 CHEMBL451654 BXGC0041537 Gleditsia saponin E' C69H112O34 CKBVDWQFFMQIGU-BLWFDAFZSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC InChI=1S/C69H112O34/c1-25-38(74)43(79)49(85)57(95-25)94-24-33-42(78)45(81)55(102-60-51(87)46(82)53(26(2)96-60)100-59-52(88)54(31(72)22-92-59)101-58-48(84)40(76)30(71)21-91-58)62(98-33)103-63(89)69-17-16-64(3,4)18-28(69)27-10-11-35-66(7)14-13-37(65(5,6)34( [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 1484.7 100945175 CHEMBL3357157 BXGC0041538 n.a C53H90O22 NODILNFGTFIURN-DWZGVMPASA-N OC[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)7 1078.59 BXGC0041539 Protoveratrines C41H63NO14 HYTGGNIMZXFORS-MGYKWWNKSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-, 793.42 8931 CHEMBL2105769 BXGC0041540 Macrophylloside D C25H34O14 BKABLXWGRDWHDB-GWOWOUNZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)c3cc4C=CC(Oc4cc3OC)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O14/c1-25(2)5-4-10-6-11(13(34-3)7-12(10)39-25)22(33)38-24-21(32)19(30)17(28)15(37-24)9-35-23-20(31)18(29)16(27)14(8-26)36-23/h4-7,14-21,23-24,26-32H,8-9H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21-,23-,24+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 7-methoxy-2,2-dimethylchromene-6-carboxylate 558.19 10745406 BXGC0041541 aristeromycin C11H15N5O3 UGRNVLGKAGREKS-UXXCCHNYSA-N OC[C@@H]1C[C@@H]([C@H]([C@H]1O)O)n1cnc2c1ncnc2N InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m0/s1 (1S,2R,3S,5S)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol 265.12 466398 BXGC0041542 curdione C15H24O2 KDPFMRXIVDLQKX-OAIDTJHVSA-N C/C/1=C\CC[C@H](C)C(=O)C[C@@H](C(=O)C1)C(C)C InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13+/m0/s1 (3R,6E,10S)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione 236.18 10466651 BXGC0041543 methyl protogracillin C52H86O23 LOSNTJHBTWBJCC-QTGARSGCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H] InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-5 1078.56 44566783 CHEMBL506321 BXGC0041544 Phenprobamate C10H13NO2 CAMYKONBWHRPDD-UHFFFAOYSA-N OC(=N)OCCCc1ccccc1 InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12) 3-phenylpropyl carbamate 179.09 4770 66801 CHEMBL1079576 BXGC0041545 3,6-Hexalobine C C18H23NO2 WUDTVBZELAVDGQ-HOTGVXAUSA-N CC1(C)O[C@H]1Cc1ccc2c(c1)[nH]cc2C[C@@H]1OC1(C)C InChI=1S/C18H23NO2/c1-17(2)15(20-17)8-11-5-6-13-12(10-19-14(13)7-11)9-16-18(3,4)21-16/h5-7,10,15-16,19H,8-9H2,1-4H3/t15-,16-/m0/s1 3,6-bis[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indole 285.17 10334141 BXGC0041546 Acoronene C15H22O2 SXHQJMKFQDMBIW-CQDKDKBSSA-N CC([C@H]1C(=O)C[C@@H]([C@]21CC=C(C(=O)C2)C)C)C InChI=1S/C15H22O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11,14H,6-8H2,1-4H3/t11-,14-,15-/m0/s1 (1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-dione 234.16 15558294 CHEMBL1164941 BXGC0041547 20-epi-isoiguesterinol C28H38O3 RRKSDDREVOXSJD-TXARQUJHSA-N OC[C@H]1CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C InChI=1S/C28H38O3/c1-17-19-6-7-22-26(3,20(19)15-21(30)24(17)31)11-13-28(5)23-14-18(16-29)8-9-25(23,2)10-12-27(22,28)4/h6-7,15,18,23,29,31H,8-14,16H2,1-5H3/t18-,23+,25+,26-,27+,28-/m0/s1 (6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,14a-pentamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one 422.28 21575471 CHEMBL495863 BXGC0041548 Jujubasaponin V C48H78O18 WBZFXTIEMCPGMN-ZBCFEIALSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CCC3[C@@]42CO[C@]2(C4)C3[C@@](C)(O)C(O2)CC=C(C)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10- 942.52 10418389 BXGC0041549 Renifolin C18H24O7 DMHLYTXIYLHDKU-SOVHRIKKSA-N OC[C@H]1O[C@@H](Oc2cc(C)c(c3c2CC=C(C3)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H24O7/c1-8-3-4-10-11(5-8)14(20)9(2)6-12(10)24-18-17(23)16(22)15(21)13(7-19)25-18/h3,6,13,15-23H,4-5,7H2,1-2H3/t13-,15-,16+,17-,18-/m1/s1 (2S,3R,4S,5S,6R)-2-[(4-hydroxy-3,6-dimethyl-5,8-dihydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 352.15 5320926 BXGC0041550 (-)-Dehydroaromadendrene C15H22 OXBYVYGWWRTWMD-UHFFFAOYSA-N CC1CCC2C1C1C(C1(C)C)C=CC2=C InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,8,10-14H,1,5,7H2,2-4H3 1,1,7-trimethyl-4-methylidene-4a,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulene 202.17 526687 BXGC0041551 Stigmastenone C29H48O RTLUSWHIKFIQFU-DALQDKCESA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-22,24-27H,7,10-18H2,1-6H3/b9-8+/t20-,21-,22-,24+,25-,26+,27+,28+,29-/m1/s1 (5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 412.37 5356634 BXGC0041552 osmanthuside J C29H36O14 ODIUJYWRAXKUON-JTGGKBNKSA-N COc1cc(/C=C/C(=O)OC[C@@]2(O)CO[C@H]([C@@H]2O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C29H36O14/c1-38-20-12-17(4-8-19(20)31)5-9-22(32)41-14-29(37)15-42-28(26(29)36)40-13-21-23(33)24(34)25(35)27(43-21)39-11-10-16-2-6-18(30)7-3-16/h2-9,12,21,23-28,30-31,33-37H,10-11,13-15H2,1H3/b9-5+/t21-,23-,24+,25-,26+,27-,28-,29-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 608.21 102148063 BXGC0041553 Shikonofuran B C21H26O5 PEZOMNLHRUVLDV-UHFFFAOYSA-N CCC(C(=O)OC(c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C InChI=1S/C21H26O5/c1-5-14(4)21(24)26-19(9-6-13(2)3)15-10-20(25-12-15)17-11-16(22)7-8-18(17)23/h6-8,10-12,14,19,22-23H,5,9H2,1-4H3 [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylbutanoate 358.18 5321287 BXGC0041554 Jasnudifloside I C26H38O12 UYXDHLVWIBOTCN-VWWGNFNJSA-N OC[C@@H]1[C@@H](C)[C@@H]2C[C@H]1[C@@H](C)COC(=O)C1=CO[C@H](/C(=C/C)/[C@@H]1CC(=O)O2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H38O12/c1-4-13-15-6-20(29)36-18-5-14(16(7-27)12(18)3)11(2)9-34-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3/b13-4+/t11-,12+,14-,15-,16+,18-,19+,21+,22-,23+,25-,26-/m0/s1 542.24 102510586 BXGC0041555 2-Norpinene, 3,6,6-trimethyl- C10H16 ZJUDTXCEVUJEOX-DTWKUNHWSA-N CC1=C[C@H]2C[C@@H](C1)C2(C)C InChI=1S/C10H16/c1-7-4-8-6-9(5-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1 (1S,5R)-3,6,6-trimethylbicyclo[3.1.1]hept-3-ene 136.13 11240513 BXGC0041556 Egonol-9(Z),12(Z)Linoleate C37H48O6 NHCDDUNWYVJRPS-NQLNTKRDSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2 InChI=1S/C37H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(38)40-23-18-19-29-24-31-27-33(43-37(31)35(25-29)39-2)30-21-22-32-34(26-30)42-28-41-32/h7-8,10-11,21-22,24-27H,3-6,9,12-20,23,28H2,1-2H3/b8-7-,11-10- 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate 588.35 56598866 50355395 CHEMBL1834806 BXGC0041557 (2S)-2alpha-(3,4-Dihydroxyphenyl)-4-[(E)-3-[(R)-1-(methoxycarbonyl)-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-7-hydroxy-2,3-dihydrobenzofuran-3beta-carboxylic acid ethyl ester C30H28O12 MONRRGJOOZMWNB-VDOWOWKESA-N CCOC(=O)[C@@H]1[C@H](Oc2c1c(/C=C/C(=O)O[C@@H](C(=O)OC)Cc1ccc(c(c1)O)O)ccc2O)c1ccc(c(c1)O)O InChI=1S/C30H28O12/c1-3-40-30(38)26-25-16(5-10-20(33)28(25)42-27(26)17-6-9-19(32)22(35)14-17)7-11-24(36)41-23(29(37)39-2)13-15-4-8-18(31)21(34)12-15/h4-12,14,23,26-27,31-35H,3,13H2,1-2H3/b11-7+/t23-,26+,27-/m1/s1 ethyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate 580.16 11592305 BXGC0041558 4,5-dicaffeoyl quinic acid C25H24O12 UFCLZKMFXSILNL-ZSGFIFMUSA-N O=C(O[C@H]1[C@@H](O)C[C@](C[C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m0/s1 (1R,3S,4S,5S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid 516.13 13887346 CHEMBL453276 BXGC0041559 serrat-14-ene-3,21-diol C30H50O2 FMUNNDDBCLRMSL-PIGMOXAFSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,25-,28-,29+,30-/m0/s1 442.38 164947 CHEMBL510572 BXGC0041560 Thiram C6H12N2S4 KUAZQDVKQLNFPE-UHFFFAOYSA-N CN(C(=S)SSC(=S)N(C)C)C InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate 239.99 5455 43362 CHEMBL120563 BXGC0041561 excisanin H C20H28O5 UYPLBJHUGYAYIW-FMMWVRBBSA-N C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@]2(O)OC[C@]13[C@H](C[C@H]4O)C(C)(C)CC[C@@H]1O InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(11,24)19(12,16(10)23)15(22)8-13(18)17(2,3)7-6-14(18)21/h11-15,21-22,24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,18-,19-,20+/m0/s1 348.19 10066342 CHEMBL518602 BXGC0041562 n.a C22H22O12 CQLRUIIRRZYHHS-UKWZQOBBSA-O [OH2+]C[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/p+1/t14-,16-,18+,19-,22-/m1/s1 479.12 BXGC0041563 (+)-Sylvone C23H28O8 QLEYCCSZYVKRKW-DMPWYTOCSA-N OC[C@H]1[C@@H](CO[C@H]1c1ccc(c(c1)OC)OC)C(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)22-15(11-24)16(12-31-22)21(25)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3/t15-,16+,22-/m0/s1 [(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone 432.18 15043005 BXGC0041564 Abietic Acid C20H30O2 RSWGJHLUYNHPMX-ONCXSQPRSA-N CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 302.22 10569 A9H 50442901 CHEMBL71893 BXGC0041565 Yunaconitine C35H49NO11 LLEMSCWAKNQHHA-APCCFBANSA-N COC[C@@]12CN(CC)C3[C@]4(C2[C@@H](OC)C3[C@@]2(C3C4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21?,22-,23+,24+,25?,26?,27+,28?,29?,30-,32+,3 659.33 11422434 BXGC0041566 fulvoplumierin C14H12O4 RFUJEBHESHKXKW-PRKJJMSOSA-N C/C=C/C=C/1\C=Cc2c1c(=O)occ2C(=O)OC InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+ methyl (7E)-7-[(E)-but-2-enylidene]-1-oxocyclopenta[c]pyran-4-carboxylate 244.07 5281541 CHEMBL445545 BXGC0041567 n.a C42H72O13 RWXIFXNRCLMQCD-NHRVRFBASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)C3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxyme 784.5 BXGC0041568 n.a C75H112O35 YEDCEOANURGOKZ-VELOKTOYSA-N COc1ccc(cc1)/C=C/C(=O)O[C@@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@@H]3[C InChI=1S/C75H112O35/c1-30-44(81)48(85)52(89)63(99-30)107-59-47(84)39(27-77)103-66(56(59)93)104-40-28-98-62(51(88)46(40)83)106-57-31(2)100-64(54(91)50(57)87)108-60-55(92)58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60)110-69(96)74-21-20-70(4,5) 1572.7 BXGC0041569 CHALCOMORACIN C39H36O9 HATOUTDTQNFTCP-FWAIKWLASA-N CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1C[C@@H](C=C([C@H]1c1ccc(cc1O)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C InChI=1S/C39H36O9/c1-19(2)4-8-27-30(42)11-10-28(38(27)46)39(47)29-13-23(12-20(3)36(29)26-9-7-24(40)17-31(26)43)37-32(44)14-22(15-33(37)45)34-16-21-5-6-25(41)18-35(21)48-34/h4-7,9-12,14-18,23,29,36,40-46H,8,13H2,1-3H3/t23-,29-,36+/m1/s1 [(1R,2S,5S)-5-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-2-(2,4-dihydroxyphenyl)-3-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone 648.24 5458824 BXGC0041570 ginsenoside Rh5 C37H64O9 WTSNEXSNFSFTFK-DJGAMQLYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(OC)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,31-,32+,34+,35+,3 (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-methoxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 652.46 10699455 CHEMBL454530 BXGC0041571 n.a C33H50O4 RMWCXKULNZMEHM-APAODDCISA-N CC(=O)O/C=C\1/CC[C@]23[C@@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC/C=C(\C(=O)O)/C)C)C InChI=1S/C33H50O4/c1-21(9-8-10-22(2)28(35)36)25-14-15-31(7)27-12-11-26-29(4,5)24(19-37-23(3)34)13-16-32(26)20-33(27,32)18-17-30(25,31)6/h10,19,21,25-27H,8-9,11-18,20H2,1-7H3,(H,35,36)/b22-10-,24-19-/t21-,25-,26-,27+,30-,31+,32-,33+/m1/s1 510.37 BXGC0041572 2-Methoxy-7-Methyljuglone C12H10O4 HBAYLNVMQQHPOR-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)cc(cc2O)C InChI=1S/C12H10O4/c1-6-3-7-11(8(13)4-6)9(14)5-10(16-2)12(7)15/h3-5,13H,1-2H3 5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione 218.06 492458 CHEMBL109013 BXGC0041573 Yadanziolide U C26H38O13 KVWPYBHSCXLTPN-VYEXMLHNSA-N OC[C@H]1O[C@@H](OC[C@H]2[C@@H](O)[C@H](O)[C@H]3[C@@]4([C@H]2[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]3(C)[C@H](O)C(=O)C=C2C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H38O13/c1-8-4-11(28)22(35)25(2)10(8)5-13-26(3)14(17(31)23(36)39-13)9(15(29)19(33)21(25)26)7-37-24-20(34)18(32)16(30)12(6-27)38-24/h4,9-10,12-22,24,27,29-35H,5-7H2,1-3H3/t9-,10+,12-,13-,14-,15-,16-,17-,18+,19+,20-,21-,22-,24-,25+,26+/m1/s1 558.23 56833963 CHEMBL1923103 BXGC0041574 n.a C37H64O7 RELVCPJYUHWIGC-HCYQRDRGSA-N OC[C@H]1C[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(C)CCCC(O2)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H64O7/c1-32(2)13-9-14-37(8,44-32)22-10-16-36(7)28(22)23(39)19-26-34(5)15-12-27(33(3,4)25(34)11-17-35(26,36)6)43-24-18-21(20-38)29(40)31(42)30(24)41/h21-31,38-42H,9-20H2,1-8H3/t21-,22+,23-,24-,25+,26+,27+,28+,29-,30+,31+,34+,35-,36-,37-/m1/s1 620.47 BXGC0041575 n.a C26H30O6 LUEGFADCLCQHCT-INIZCTEOSA-N COc1c2C[C@@H](COc2cc(c1CC=C(C)C)O)C1=CC(=O)C(=C(C1=O)CC=C(C)C)O InChI=1S/C26H30O6/c1-14(2)6-8-17-21(27)12-23-20(26(17)31-5)10-16(13-32-23)19-11-22(28)25(30)18(24(19)29)9-7-15(3)4/h6-7,11-12,16,27,30H,8-10,13H2,1-5H3/t16-/m0/s1 438.2 CHEMBL3125427 BXGC0041576 (22S,24S)-24-Methyl-22,25-epoxyfurosta-5-ene-3beta,20-diol C28H44O4 ODXLMGUHUFYBLH-YTGINPHMSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@@](C)(O)[C@]2(O3)C[C@@H](C(O2)(C)C)C)C)C1)C InChI=1S/C28H44O4/c1-16-15-28(32-24(16,2)3)27(6,30)23-22(31-28)14-21-19-8-7-17-13-18(29)9-11-25(17,4)20(19)10-12-26(21,23)5/h7,16,18-23,29-30H,8-15H2,1-6H3/t16-,18-,19+,20-,21-,22-,23-,25-,26-,27+,28-/m0/s1 444.32 54586888 CHEMBL1784242 BXGC0041577 n.a C26H30N2O12 LGPUIKWJKFIAIH-LJKDYDQHSA-N N#C[C@@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3cccnc3)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H30N2O12/c27-9-15(13-5-2-1-3-6-13)38-26-23(34)21(32)19(30)17(40-26)12-37-25-22(33)20(31)18(29)16(39-25)11-36-24(35)14-7-4-8-28-10-14/h1-8,10,15-23,25-26,29-34H,11-12H2/t15-,16+,17+,18+,19+,20-,21-,22+,23+,25+,26+/m0/s1 [(2R,3S,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate 562.18 73346131 CHEMBL2419612 BXGC0041578 Ephedradine B C29H38N4O5 OZQWWKNRYQISEO-ZGOJTZKKSA-N COc1cc(ccc1O)[C@@H]1Oc2c3[C@H]1C(=O)N1CCCCNCCCN[C@H](c(c3)cc2)CC(=NCCC1)O InChI=1S/C29H38N4O5/c1-37-25-17-20(6-8-23(25)34)28-27-21-16-19(7-9-24(21)38-28)22-18-26(35)32-13-5-15-33(29(27)36)14-3-2-10-30-11-4-12-31-22/h6-9,16-17,22,27-28,30-31,34H,2-5,10-15,18H2,1H3,(H,32,35)/t22-,27+,28-/m0/s1 522.28 156055 BXGC0041579 n.a C20H24O6 AZKDNDQVWNXSHU-NWDGAFQWSA-N COc1cc(C[C@@H]([C@@H](Cc2cc3OCOc3cc2O)C)C)c(cc1O)O InChI=1S/C20H24O6/c1-11(4-13-6-18(24-3)17(23)8-15(13)21)12(2)5-14-7-19-20(9-16(14)22)26-10-25-19/h6-9,11-12,21-23H,4-5,10H2,1-3H3/t11-,12+/m0/s1 4-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-6-methoxybenzene-1,3-diol 360.16 76317393 CHEMBL3104945 BXGC0041580 n.a C29H28O12 QTZATSRJHQIPRH-KHDJEFMCSA-N O=C(O[C@@H]1[C@H](OC[C@@H]([C@H]1O)O)Oc1cc(O)cc2c1CC[C@H](O2)c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H28O12/c30-16-11-24-17(4-7-23(39-24)15-3-6-19(32)21(34)10-15)25(12-16)40-29-28(27(37)22(35)13-38-29)41-26(36)8-2-14-1-5-18(31)20(33)9-14/h1-3,5-6,8-12,22-23,27-35,37H,4,7,13H2/b8-2+/t22-,23-,27+,28-,29+/m0/s1 [(2R,3S,4R,5S)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 568.16 21676363 BXGC0041581 n.a C30H45ClO6 CWHJIJJSDGEHNS-ZKGRGWDWSA-N ClC[C@H]1C[C@H]2[C@@](C3=C1[C@@H]1CC(C)(C)CC[C@@]1(CC3)C(=O)O)(C)CC[C@H]1[C@]2(C)C[C@H](O)[C@@H]([C@@]1(C)C(=O)O)O InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20+,21+,23+,27+,28+,29+,30-/m1/s1 536.29 BXGC0041582 Cynanoneside A C14H18O8 DDMBYMQDYQAZRZ-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O8/c1-6(16)7-2-3-9(8(17)4-7)21-14-13(20)12(19)11(18)10(5-15)22-14/h2-4,10-15,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1 1-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 314.1 21591970 BXGC0041583 Taxuspine D C39H48O13 YQWATTVJPRZZEE-OWXWEHRXSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1(C([C@H]([C@H]2OC(=O)C)CC(=C1C)OC(=O)C)(C)C)O InChI=1S/C39H48O13/c1-20-29(52-32(45)17-16-27-14-12-11-13-15-27)19-31(48-23(4)41)38(10)33(20)34(49-24(5)42)28-18-30(47-22(3)40)21(2)39(46,37(28,8)9)36(51-26(7)44)35(38)50-25(6)43/h11-17,28-29,31,33-36,46H,1,18-19H2,2-10H3/b17-16+/t28-,29-,31-,33-,34+,35-, 724.31 9875150 BXGC0041584 Cucurbic acid C12H20O3 LYSGIJUGUGJIPS-OAUJVGBDSA-N CC/C=C\C[C@@H]1C(O)CC[C@@H]1CC(=O)O InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11?/m1/s1 2-[(1R,2S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid 212.14 11171865 BXGC0041585 n.a C68H114O38 LVZYIHOXBVDMJR-GQWQLFKHSA-N OC[C@@H]1O[C@H](O[C@H]2C[C@H]3CC[C@H]4[C@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(O)CC[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([ InChI=1S/C68H114O38/c1-22(19-92-59-49(85)44(80)41(77)33(15-69)97-59)8-11-68(91)23(2)38-32(106-68)13-28-26-7-6-25-12-31(29(73)14-67(25,5)27(26)9-10-66(28,38)4)96-65-58(105-62-51(87)43(79)39(75)24(3)95-62)54(90)56(36(18-72)100-65)103-64-53(89)47(83)57(37(10 1538.7 BXGC0041586 n.a C19H30O8 XSVHCRJRFKFCSN-JYOPESADSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)CC(C(=C2C)/C=C/C(=O)C)(C)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)17(12(22)7-19(11,3)4)27-18-16(25)15(24)14(23)13(8-20)26-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13-,14+,15+,16-,17+,18-/m0/s1 386.19 BXGC0041587 n.a C28H28O8 SIGBUVLRAYETSQ-SIBVEZHUSA-N COC(=O)[C@H]1[C@@H](COc2c1c1CCc3c(c1c(c2)OC)ccc(c3)O)c1cc(OC)c(c(c1)OC)O InChI=1S/C28H28O8/c1-32-20-12-21-25(18-7-5-14-9-16(29)6-8-17(14)24(18)20)26(28(31)35-4)19(13-36-21)15-10-22(33-2)27(30)23(11-15)34-3/h6,8-12,19,26,29-30H,5,7,13H2,1-4H3/t19-,26-/m0/s1 492.18 BXGC0041588 methyl oleate C19H36O2 QYDYPVFESGNLHU-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10- methyl (Z)-octadec-9-enoate 296.27 5364509 CHEMBL465725 BXGC0041589 n.a C27H44O9 GHCGVFIICXLSSM-UZSTVSQISA-N O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2([C@@H]([C@@H]1O)O)C)CC[C@]1([C@@]3(O)CC[C@@H]1[C@]([C@@H](C[C@H](C(O)(C)C)O)O)(O)C)C InChI=1S/C27H44O9/c1-23(2,34)19(30)12-20(31)26(5,35)18-7-9-27(36)14-10-16(28)15-11-17(29)21(32)22(33)25(15,4)13(14)6-8-24(18,27)3/h10,13,15,17-22,29-36H,6-9,11-12H2,1-5H3/t13-,15-,17+,18-,19+,20+,21+,22+,24+,25+,26+,27+/m0/s1 512.3 BXGC0041590 Cetraric acid C20H18O9 SPLUKWYWJOQKMJ-UHFFFAOYSA-N CCOCc1c2OC(=O)c3c(Oc2c(c(c1O)C(=O)O)C)c(C=O)c(cc3C)O InChI=1S/C20H18O9/c1-4-27-7-11-15(23)14(19(24)25)9(3)16-18(11)29-20(26)13-8(2)5-12(22)10(6-21)17(13)28-16/h5-6,22-23H,4,7H2,1-3H3,(H,24,25) 4-(ethoxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid 402.1 5464155 BXGC0041591 Qianhucoumarin E C19H18O6 PGOMXBOHQUBUMI-BJMVGYQFSA-N C/C=C(/C(=O)OC1C(=O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C InChI=1S/C19H18O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,17H,1-4H3/b10-5+ (8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate 342.11 5320814 BXGC0041592 n.a C20H28O3 JHPRIWZCNRYXGI-BCLYJQJYSA-N C=C/C(=C\C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC(=O)C[C@]2(C)C(=O)O)/C InChI=1S/C20H28O3/c1-6-13(2)7-9-16-14(3)8-10-17-19(16,4)11-15(21)12-20(17,5)18(22)23/h6-7,16-17H,1,3,8-12H2,2,4-5H3,(H,22,23)/b13-7-/t16-,17+,19+,20+/m1/s1 316.2 BXGC0041593 KOQBLQSTXBJTLT-WMZLMIDFSA- C53H84O22 KOQBLQSTXBJTLT-WMZLMIDFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)C[C@@H]2OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O InChI=1S/C53H84O22/c1-10-22(2)44(68)71-30-18-48(3,4)17-24-23-11-12-28-50(7)15-14-29(49(5,6)27(50)13-16-51(28,8)52(23,9)41(64)42(65)53(24,30)21-56)72-47-40(75-46-36(62)34(60)32(58)26(20-55)70-46)38(37(63)39(74-47)43(66)67)73-45-35(61)33(59)31(57)25(19-54)6 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6 1072.55 10887654 BXGC0041594 n.a C30H41NO7 CFQCSBMXAIKJLN-FUYFFLBFSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@H](C1)O)O)OC InChI=1S/C30H41NO7/c1-5-31-15-27(2)12-11-20(36-3)29-18-13-17-19(32)14-28(34,30(35,26(29)31)24(37-4)23(27)29)21(18)22(17)38-25(33)16-9-7-6-8-10-16/h6-10,17-24,26,32,34-35H,5,11-15H2,1-4H3/t17-,18-,19+,20+,21-,22+,23-,24+,26+,27+,28-,29+,30-/m1/s1 527.29 BXGC0041595 Apaensin C17H16O6 FEOYRZYUONWQSO-UHFFFAOYSA-N COc1c2occc2c(c2c1oc(=O)cc2)OCC(C(=C)C)O InChI=1S/C17H16O6/c1-9(2)12(18)8-22-14-10-4-5-13(19)23-16(10)17(20-3)15-11(14)6-7-21-15/h4-7,12,18H,1,8H2,2-3H3 4-(2-hydroxy-3-methylbut-3-enoxy)-9-methoxyfuro[3,2-g]chromen-7-one 316.09 56776189 BXGC0041596 phenylacetoxytropane C16H21NO2 DCINQANYMBYYCH-UHFFFAOYSA-N CN1C2CCC1CC(C2)OC(=O)Cc1ccccc1 InChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylacetate 259.16 201009 CHEMBL1190384 BXGC0041597 3-Tridecen-1-yne, (Z)- C13H22 DIJCALIAWJLDBT-ALCCZGGFSA-N CCCCCCCCC/C=C\C#C InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1,5,7H,4,6,8-13H2,2H3/b7-5- (Z)-tridec-3-en-1-yne 178.17 5367347 BXGC0041598 n.a C17H9BrO6S DJPUNDYHGIIVEG-UHFFFAOYSA-N Brc1ccc(cc1)S(=O)(=O)Oc1c2occc2cc2c1oc(=O)cc2 InChI=1S/C17H9BrO6S/c18-12-2-4-13(5-3-12)25(20,21)24-17-15-11(7-8-22-15)9-10-1-6-14(19)23-16(10)17/h1-9H 419.93 BXGC0041599 Convallasaponin A C32H52O9 CDJCQFDFKCXDKX-GABHVDRYSA-N CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC[C@]3(C(C1CC2)(C)[C@H](O)C[C@@H](C3)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C InChI=1S/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22+,23?,24+,25?,26-,27+,28-,29?,30?,31-,32?/m0/s1 580.36 6324954 BXGC0041600 sitosterol palmitate C45H80O2 IWTJDVBNIUPPPB-FPNUYMRSSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate 652.62 9852570 BXGC0041601 n.a C20H34O4 GLRQCZGXPULESM-XVMXLUHGSA-N OC[C@H](C(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)CO)O)O InChI=1S/C20H34O4/c1-13-6-8-17-19(3,10-9-18(24)20(17,4)12-22)15(13)7-5-14(2)16(23)11-21/h15-18,21-24H,1-2,5-12H2,3-4H3/t15-,16-,17+,18+,19+,20-/m1/s1 338.25 BXGC0041602 Phytolaccasaponin N-5 C54H86O25 FYUHPQSPQGONJB-BLQATLLPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-41(68)38(65)34(61)27(20-57)75-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)77-46-42(78-44-40(67)37(64)33(60)26(19-56)74-44)35(62)28(21-72-46)76-43-39(66)36(63)3 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)- 1134.55 24770225 CHEMBL437411 BXGC0041603 Loureirin C C16H16O4 LCKRZXFBCWYAKU-UHFFFAOYSA-N COc1cc(O)ccc1CCC(=O)c1ccc(cc1)O InChI=1S/C16H16O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-4,6-8,10,17-18H,5,9H2,1H3 3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one 272.1 14157896 CHEMBL253778 BXGC0041604 3-oxo-nonadecanoic acid ethyl ester C21H40O3 ORBQEFJMHGVQEP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)CC(=O)OCC InChI=1S/C21H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)19-21(23)24-4-2/h3-19H2,1-2H3 ethyl 3-oxononadecanoate 340.3 86044196 BXGC0041605 n.a C53H86O22 GFPLPBCJRRNZHM-MLMDTQNNSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@H]5OC[C@@H]([C@H]([C@@H]5O[C@H]5O[C@@H](C)[C@@H]([C@H]([C@@H]5O)O)O)O)O)[C@H]4CC(CC3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-5 1074.56 BXGC0041606 (-)-(7R,8R)-3,4,5,3',5'-Pentamethoxy-Delta-7',8'-9'-Hydroxy-7-Acetoxy-8-O-4'-Neolignan C25H32O9 RDELZQUACZRQDO-GUAWHXRTSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)OC(=O)C)C InChI=1S/C25H32O9/c1-15(33-25-19(28-3)11-17(9-8-10-26)12-20(25)29-4)23(34-16(2)27)18-13-21(30-5)24(32-7)22(14-18)31-6/h8-9,11-15,23,26H,10H2,1-7H3/b9-8+/t15-,23+/m1/s1 [(1R,2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate 476.2 76310203 CHEMBL3105552 BXGC0041607 Soroceal C32H28O7 RYHSERHDCIACPJ-SQDTVNEGSA-N O=Cc1cc2O[C@@]3(Oc4cc(O)ccc4[C@H]4[C@H]3[C@@H](c2c(c1)O)C=C(C4)C)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C32H28O7/c1-16-10-21-19-5-4-18(34)14-26(19)37-32(23-6-7-24(35)20-8-9-31(2,3)39-30(20)23)29(21)22(11-16)28-25(36)12-17(15-33)13-27(28)38-32/h4-9,11-15,21-22,29,34-36H,10H2,1-3H3/t21-,22+,29-,32-/m0/s1 524.18 102339032 BXGC0041608 Morphine N-oxide C17H19NO4 AMAPEXTUMXQULJ-APQDOHRLSA-N O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(=O)(CC3)C)ccc1O InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1 (4R,4aR,7S,7aR,12bS)-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7,9-diol 301.13 5362459 BXGC0041609 Grossheimin C15H18O4 YGMIBVIKXJJQQJ-MSOSQAFRSA-N C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1 (3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione 262.12 442256 CHEMBL271958 BXGC0041610 3,7-Dimethylherbacetin C17H14O7 SHUOYHLZGOOKOL-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2O)OC)c1ccc(cc1)O InChI=1S/C17H14O7/c1-22-11-7-10(19)12-14(21)17(23-2)15(24-16(12)13(11)20)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3 5,8-dihydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one 330.07 13983739 BXGC0041611 n.a C15H24Br2O LKZVLPVFTMUQRT-DHMWGJHJSA-N CC1=CC[C@H](C([C@@]21CC[C@]([C@H](C2)Br)(C)O)(C)C)Br InChI=1S/C15H24Br2O/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,18)12(17)9-15/h5,11-12,18H,6-9H2,1-4H3/t11-,12+,14+,15+/m1/s1 (4R,6S,9S,10S)-4,10-dibromo-1,5,5,9-tetramethylspiro[5.5]undec-1-en-9-ol 378.02 23424645 BXGC0041612 2-(beta-D-Glucopyranosyloxy)-5-butoxyphenylacetic acid C18H26O9 YUPREWCDMQAPSL-SOVHRIKKSA-N CCCCOc1ccc(c(c1)CC(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O9/c1-2-3-6-25-11-4-5-12(10(7-11)8-14(20)21)26-18-17(24)16(23)15(22)13(9-19)27-18/h4-5,7,13,15-19,22-24H,2-3,6,8-9H2,1H3,(H,20,21)/t13-,15-,16+,17-,18-/m1/s1 2-[5-butoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid 386.16 15108713 BXGC0041613 3beta-[[2-O-(6-Oxo-beta-D-glucopyranosyl)-6-oxo-beta-D-glucopyranosyl]oxy]oleana-12-ene-30-oic acid C42H64O15 BCNKILSUUHWRTG-JVHDORQOSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bR)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carb 808.42 13457500 CHEMBL3314503 BXGC0041614 AIDS096414 C43H76O10 OYPVEICJGOKWFP-FAFOYRQUSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37,40-44,47-49H,3-4,6,8-10,12,14-16,19-35H2,1-2H3/b7-5-,13-11- [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 752.54 6475758 BXGC0041615 n.a C24H32O6 JGDCRWYOMWSTFC-FQCREHEASA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@@]2([C@]1(O)CC[C@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15-,16-,17+,19+,20-,22-,23+,24-/m0/s1 416.22 BXGC0041616 n.a C20H28O6 YOQIGAVHLYFIAF-QSUQVILGSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O)/C InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6-/t12-,13+,14-,16+,19+,20+/m0/s1 364.19 BXGC0041617 n.a C26H28O5 CFUBOHNUPOKQCF-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(cc1C)O)C InChI=1S/C26H28O5/c1-14(2)6-9-19-23(28)20(10-7-15(3)4)26-22(24(19)29)25(30)21(13-31-26)18-11-8-17(27)12-16(18)5/h6-8,11-13,27-29H,9-10H2,1-5H3 420.19 BXGC0041618 n.a C15H20O OGUNAFGVZKVMOI-DOMZBBRYSA-N CC1(C)CC=C[C@]2([C@@H]1CCc1c2occ1)C InChI=1S/C15H20O/c1-14(2)8-4-9-15(3)12(14)6-5-11-7-10-16-13(11)15/h4,7,9-10,12H,5-6,8H2,1-3H3/t12-,15+/m1/s1 216.15 BXGC0041619 3-Buten-2-one, (Z)- C8H7NO4 AYSGEAZAKMPTSE-IHWYPQMZSA-N CC(=O)/C=C\c1ccc(o1)N(=O)=O InChI=1S/C8H7NO4/c1-6(10)2-3-7-4-5-8(13-7)9(11)12/h2-5H,1H3/b3-2- (Z)-4-(5-nitrofuran-2-yl)but-3-en-2-one 181.04 5383729 BXGC0041620 Rubijervine C27H43NO2 AANKDJLVHZQCFG-RTFJMLNTSA-N OC1CC[C@]2(C(=CCC3C2CC(O)[C@]2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15?,16?,18?,19?,20?,21?,22?,23?,24?,25?,26-,27+/m0/s1 413.33 44135700 BXGC0041621 (?)-cis-Flavanol C15H14O2 YTMFRMLVZQOBDR-UKRRQHHQSA-N O[C@@H]1C[C@@H](Oc2c1cccc2)c1ccccc1 InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13-,15-/m1/s1 (2R,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-ol 226.1 6923719 BXGC0041622 alpha-Citronellal C10H18O KQZAHMIZMBERJX-UHFFFAOYSA-N O=CCC(CCCC(=C)C)C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h8,10H,1,4-7H2,2-3H3 3,7-dimethyloct-7-enal 154.14 101628 BXGC0041623 n.a C44H83NO9 VZVSHAMCIFKUFY-FCZHZXJDSA-N CCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52)/b24-22+,3 (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]docosanamide 769.61 16757499 CHEMBL230130 BXGC0041624 ciwujianoside C2 C59H92O26 XYKYCWVIRGHZKW-GWGUMJDQSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(=C)C[C@H]4C4=CC[C@H]5[C@H]([C@@]4(CC3)C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@ InChI=1S/C59H92O26/c1-23-13-16-59(55(74)85-53-46(72)42(68)39(65)32(80-53)21-77-50-47(73)43(69)48(33(81-50)22-75-26(4)60)83-51-44(70)40(66)36(62)24(2)78-51)18-17-57(7)27-11-12-34-56(5,6)35(14-15-58(34,8)28(27)9-10-29(57)30(59)19-23)82-54-49(38(64)31(61)20- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3 1216.59 44559145 CHEMBL507632 BXGC0041625 n.a C12H20O DBPLRLXFFUKDDB-JBLDHEPKSA-N CC(=O)[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C InChI=1S/C12H20O/c1-8(13)10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1 180.15 BXGC0041626 n.a C35H71NO4 GXLAFQZWMROZKU-POYCELQWSA-N CCCCCCCCCCCCCCCCCCCCC(=N[C@@H]([C@@H]([C@@H](CCCCCCCCCC)O)O)CO)O InChI=1S/C35H71NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-34(39)36-32(31-37)35(40)33(38)29-27-25-23-12-10-8-6-4-2/h32-33,35,37-38,40H,3-31H2,1-2H3,(H,36,39)/t32-,33-,35+/m1/s1 569.54 BXGC0041627 n.a C20H30O2 CRLWWIJCRZSNJO-VVIPXGQISA-N C/C/1=C/C[C@@]2(C)C(=O)C[C@@H]([C@@H]2C/C=C(/[C@@H](CC1)O)\C)C(=C)C InChI=1S/C20H30O2/c1-13(2)16-12-19(22)20(5)11-10-14(3)6-9-18(21)15(4)7-8-17(16)20/h7,10,16-18,21H,1,6,8-9,11-12H2,2-5H3/b14-10-,15-7+/t16-,17+,18-,20-/m1/s1 302.22 BXGC0041628 (2S)-2alpha,4beta,9aalpha-Trimethoxy-3,4abeta,5beta-trimethyl-2,4,4a,5,6,7,8,8abeta,9,9a-decahydronaphtho[2,3-b]furan-6beta-ol C18H30O5 CLQUNRBWTPVVAG-MVXOUDMRSA-N CO[C@@H]1C2=C(C)[C@H](O[C@]2(OC)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O)OC InChI=1S/C18H30O5/c1-10-14-15(20-4)17(3)11(2)13(19)8-7-12(17)9-18(14,22-6)23-16(10)21-5/h11-13,15-16,19H,7-9H2,1-6H3/t11-,12+,13-,15+,16-,17+,18+/m0/s1 (2S,4S,4aS,5R,6S,8aR,9aR)-2,4,9a-trimethoxy-3,4a,5-trimethyl-2,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-6-ol 326.21 15381666 BXGC0041629 n.a C41H70O13 OEMQITJTOWBBPI-YRRDFJEPSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(49)31(47)30(46)25(53-36)19-52-35-32(48)29(45)24(44)18-51-35)21-11-14-40(7)28(21)22(42)16-27-38(5)17-23(43)34(50)37(3,4)26(38)12-15-39(27,40)6/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26-,27+,28 770.48 BXGC0041630 OBLIQUIN C14H12O4 DUECABXXAMFFBH-CYBMUJFWSA-N CC(=C)[C@H]1COc2c(O1)cc1c(c2)oc(=O)cc1 InChI=1S/C14H12O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,13H,1,7H2,2H3/t13-/m1/s1 (2S)-2-prop-1-en-2-yl-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one 244.07 6708593 CHEMBL3039091 BXGC0041631 Dehydrobaimuxinol C15H24O2 JDBYBUVTDVWOAW-QTWGFKIWSA-N OCC1=CCCC2([C@@]31C[C@H](C(O3)(C)C)CC2)C InChI=1S/C15H24O2/c1-13(2)11-6-8-14(3)7-4-5-12(10-16)15(14,9-11)17-13/h5,11,16H,4,6-10H2,1-3H3/t11-,14?,15+/m1/s1 236.18 5316435 BXGC0041632 Xilingsaponin B C45H74O18 SMOBLJSTTXFTNU-OSJOPLKFSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(35(53)32(50)28(16-47)60-42)62-41-37(55)38(33(51)29(17-48)59-41)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t 902.49 5315343 BXGC0041633 Miltionone I C19H20O4 NYGPWXJSVZGUQX-UHFFFAOYSA-N CC(C1=C(O)c2c(C(=O)C1=O)c1C(=O)CCC(c1cc2)(C)C)C InChI=1S/C19H20O4/c1-9(2)13-16(21)10-5-6-11-15(14(10)18(23)17(13)22)12(20)7-8-19(11,3)4/h5-6,9,21H,7-8H2,1-4H3 1-hydroxy-8,8-dimethyl-2-propan-2-yl-6,7-dihydrophenanthrene-3,4,5-trione 312.14 5319835 BXGC0041634 Methylgerambullin C23H33NO4S IPDUMYRKLCXLQE-IWSLWXFRSA-N C/C(=C\COc1ccc(cc1)CCN(C(=O)/C=C/S(=O)(=O)C)C)/CCC=C(C)C InChI=1S/C23H33NO4S/c1-19(2)7-6-8-20(3)14-17-28-22-11-9-21(10-12-22)13-16-24(4)23(25)15-18-29(5,26)27/h7,9-12,14-15,18H,6,8,13,16-17H2,1-5H3/b18-15+,20-14+ (E)-N-[2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide 419.21 15460080 BXGC0041635 3,3'-dihydroxy-5-methoxy-2,5' ,6-tris-(p-hydroxybenzyl)bibenzyl C36H34O6 GHCPQTZTSCKOLR-UHFFFAOYSA-N COc1cc(O)c(c(c1Cc1ccc(cc1)O)CCc1cc(O)cc(c1)Cc1ccc(cc1)O)Cc1ccc(cc1)O InChI=1S/C36H34O6/c1-42-36-22-35(41)33(20-24-4-11-29(38)12-5-24)32(34(36)21-25-6-13-30(39)14-7-25)15-8-26-17-27(19-31(40)18-26)16-23-2-9-28(37)10-3-23/h2-7,9-14,17-19,22,37-41H,8,15-16,20-21H2,1H3 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol 562.24 87579595 BXGC0041636 cryptotrione C35H48O4 QCLQYCJZNOPFJK-QVPGLYIGSA-N CC(=O)CC[C@H]([C@H]1[C@H]2[C@@H]1[C@@]1(CC2)C(=O)C2=C3C1=C(C(C)C)C(=O)C(=C3[C@@]1([C@@H](C2)C(C)(C)CCC1)C)O)C(C)C InChI=1S/C35H48O4/c1-17(2)20(11-10-19(5)36)25-21-12-15-35(27(21)25)28-24(18(3)4)30(37)31(38)29-26(28)22(32(35)39)16-23-33(6,7)13-9-14-34(23,29)8/h17-18,20-21,23,25,27,38H,9-16H2,1-8H3/t20-,21-,23-,25-,27-,34-,35+/m0/s1 (1'S,4R,5'S,6'S,6aS,10aS)-1-hydroxy-7,7,10a-trimethyl-6'-[(3S)-2-methyl-6-oxoheptan-3-yl]-3-propan-2-ylspiro[6a,8,9,10-tetrahydro-6H-acephenanthrylene-4,2'-bicyclo[3.1.0]hexane]-2,5-dione 532.36 46844522 BXGC0041637 4-Methoxybenzaldehyde oxime C8H9NO2 FXOSHPAYNZBSFO-RMKNXTFCSA-N COc1ccc(cc1)/C=N/O InChI=1S/C8H9NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h2-6,10H,1H3/b9-6+ (NE)-N-[(4-methoxyphenyl)methylidene]hydroxylamine 151.06 5371961 CHEMBL172979 BXGC0041638 styraxjaponoside B C27H34O11 AEMJDNJKSCBKRL-SWOBOCGESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O11/c1-33-18-6-4-15(11-20(18)34-2)9-17-16(13-36-26(17)32)8-14-5-7-19(21(10-14)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 (3R,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 534.21 11341614 BXGC0041639 Gnidimacrin C44H54O12 SSXCVTWCXHGTLK-HPSSUOODSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@H](C)CCCCCC[C@H]5O)C)[C@@H](C[C@]3(O4)C(=C)C)COC(=O)c1ccccc1 InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5- 774.36 44575159 CHEMBL501600 BXGC0041640 n.a C15H22O3 KZXDHHBBELMIIO-VUXODMRMSA-N C[C@@H]1CC2=C([C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)COC2=O InChI=1S/C15H22O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h8,10-11,13,16H,4-7H2,1-3H3/t8-,10-,11-,13+/m1/s1 250.16 BXGC0041641 Kajiichigoside F1 C36H58O10 MLKQAGPAYHTNQQ-FUZXVMJXSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@H](C2(C)C)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29+,32+,33-, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 650.4 14019178 CHEMBL4128666 BXGC0041642 Gemmacolide H C28H35ClO12 SOPGXGVLWJRPKF-GBGQAHMFSA-N CC(=O)O[C@H]1/C=C/C(=C)[C@H](Cl)[C@H]2[C@@]([C@H]([C@@H]3[C@]1(C)[C@@H](OC(=O)C)C[C@H]([C@]13OC1)OC(=O)C)OC(=O)C)(O)[C@@H](C)C(=O)O2 InChI=1S/C28H35ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h8-9,13,18-24,35H,1,10-11H2,2-7H3/b9-8+/t13-,18-,19-,20+,21-,22+,23-,24-,26-,27+,28-/m0/s1 598.18 46236356 CHEMBL1812328 BXGC0041643 n.a C20H26O5 WSWGVZCNRWLIGE-DDZQOMKZSA-N CC(=CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H]1C(=C)CC[C@H]2O)C)C InChI=1S/C20H26O5/c1-10(2)8-15(22)25-18-16-12(4)19(23)24-13(16)9-20(5)14(21)7-6-11(3)17(18)20/h8,13-14,16-18,21H,3-4,6-7,9H2,1-2,5H3/t13-,14+,16+,17+,18-,20-/m0/s1 346.18 BXGC0041644 avrainvilleol methyl ether C15H14Br2O4 ISHCNPQMLMCSEJ-UHFFFAOYSA-N COCc1cc(Br)c(c(c1Cc1ccc(c(c1)Br)O)O)O InChI=1S/C15H14Br2O4/c1-21-7-9-6-12(17)15(20)14(19)10(9)4-8-2-3-13(18)11(16)5-8/h2-3,5-6,18-20H,4,7H2,1H3 6-bromo-3-[(3-bromo-4-hydroxyphenyl)methyl]-4-(methoxymethyl)benzene-1,2-diol 415.93 44559697 CHEMBL460435 BXGC0041645 n.a C21H24O6 JFCCOFVNZMTDAN-FZOLWBFPSA-N COC1=C[C@H]2OC(C)(C)[C@H](C[C@H]2C(=C1C(=O)/C=C/c1ccc(cc1)O)O)O InChI=1S/C21H24O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,14,16,18,22,24-25H,10H2,1-3H3/b9-6+/t14-,16-,18+/m1/s1 372.16 BXGC0041646 Podocarpan-12.beta.-ol C17H30O GPSABRWJHKRHDY-UHFFFAOYSA-N OC1CCC2C(C1)C1(C)CCCC(C1CC2)(C)C InChI=1S/C17H30O/c1-16(2)9-4-10-17(3)14-11-13(18)7-5-12(14)6-8-15(16)17/h12-15,18H,4-11H2,1-3H3 4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-3-ol 250.23 579816 BXGC0041647 biotin C10H14N2O3S BPARNYZCFXOEKY-ZETCQYMHSA-N OC(=O)CCCC[C@@H]1SCc2c1[nH]c(n2)O InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h7H,1-5H2,(H,13,14)(H2,11,12,15)/t7-/m0/s1 5-[(4S)-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid 242.07 56940701 BXGC0041648 Longispinogenin C31H52O3 NGJUAJNTJXNCFH-VUTUYJMDSA-N OC[C@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@]1(CO)CCC(C2)(C)C InChI=1S/C31H52O3/c1-26(2)14-15-31(19-33)20(18-32)16-30(7)21(22(31)17-26)8-9-24-28(5)12-11-25(34)27(3,4)23(28)10-13-29(24,30)6/h8,20,22-25,32-34H,9-19H2,1-7H3/t20-,22+,23+,24-,25+,28+,29-,30-,31+/m1/s1 (3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8,8a-bis(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 472.39 489920 BXGC0041649 n.a C51H86O23 RLHJEIAJHAUXFM-YBYQFISZSA-N OC[C@@H]1O[C@H](O[C@H]2C[C@H]3CC[C@H]4[C@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(O)CC[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O[C@H]1O[C@@H](C)[C@@H] InChI=1S/C51H86O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)6 1066.56 BXGC0041650 p-Menth-4-en-3-one C10H16O OAYBZGPDRAMDNF-UHFFFAOYSA-N CC1CC=C(C(=O)C1)C(C)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h5,7-8H,4,6H2,1-3H3 5-methyl-2-propan-2-ylcyclohex-2-en-1-one 152.12 107372 BXGC0041651 2beta-Hydroxy-3beta-(beta-D-glucopyranosyloxy)olean-12-ene-23,28-dioic acid dimethyl ester C38H60O11 SFDCJCLBKPVTLL-CGZIXDKBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)OC)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H60O11/c1-33(2)13-15-38(32(45)47-8)16-14-35(4)20(21(38)17-33)9-10-24-34(3)18-22(40)29(49-30-28(43)27(42)26(41)23(19-39)48-30)37(6,31(44)46-7)25(34)11-12-36(24,35)5/h9,21-30,39-43H,10-19H2,1-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,34+,35+, dimethyl (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate 692.41 101630395 BXGC0041652 n.a C27H30O14 VWEWSCDQMVNOJP-OVNHQYECSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m0/s1 578.16 BXGC0041653 OBACUNOIC ACID C26H32O8 GUIYORVNNIUEBH-FNYHXWLVSA-N OC(=O)/C=C\[C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@@H]1c1ccoc1)C)C)C(O)(C)C InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7-/t15-,16+,19-,20-,23-,24+,25+,26-/m1/s1 472.21 44575842 CHEMBL484838 BXGC0041654 maesopsin C15H12O6 LOFYFDPXORJJEE-UHFFFAOYSA-N Oc1ccc(cc1)CC1(O)Oc2c(C1=O)c(O)cc(c2)O InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,16-18,20H,7H2 2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-3-one 288.06 160803 CHEMBL462109 BXGC0041655 AKOS037515322 C32H32O12 AHLBWJHZDLMJOJ-SIHJTGPPSA-N O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2ccc(cc2)CCC(=O)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+/t25-,28-,29+,30-,32-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate 608.19 10258149 BXGC0041656 Lespeflorin A1 C26H30O4 XGZTURSZEPLOKA-DEOSSOPVSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(c(c2)CC=C(C)C)O InChI=1S/C26H30O4/c1-16(2)6-8-19-14-22-23(27)15-24(18-9-11-20(29-5)12-10-18)30-26(22)21(25(19)28)13-7-17(3)4/h6-7,9-12,14,24,28H,8,13,15H2,1-5H3/t24-/m0/s1 (2S)-7-hydroxy-2-(4-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 406.21 25243164 CHEMBL563314 BXGC0041657 Artocarpanone C16H14O6 FQGBGNHGEUOZIW-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1O)O InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)10-3-2-8(17)4-11(10)18/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one 302.08 15298902 CHEMBL467194 BXGC0041658 n.a C33H45NO12 GPTAWZLFSGYZGC-HGGKUGPESA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22-,23+,24-,25+,26-,27-,29+, 647.29 BXGC0041659 n.a C21H24O9 GKAJCVFOJGXVIA-ADAARDCZSA-N OC[C@H]1O[C@H](Oc2cc(C=Cc3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/t17-,18-,19+,20-,21+/m1/s1 420.14 BXGC0041660 Solanone C13H22O PQDRXUSSKFWCFA-STMXVASLSA-N CC(=O)CC[C@H](C(C)C)/C=C/C(=C)C InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+/t13-/m1/s1 (5R,6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one 194.17 16058296 BXGC0041661 (3R)-3'-O-METHYLVIOLANONE C18H18O6 IFIRIIBDWLSFFH-ZDUSSCGKSA-N COc1c(ccc(c1OC)OC)[C@@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8,13,19H,9H2,1-3H3/t13-/m0/s1 (3R)-7-hydroxy-3-(2,3,4-trimethoxyphenyl)-2,3-dihydrochromen-4-one 330.11 73355037 CHEMBL2397767 BXGC0041662 n.a C54H92O23 GZYPWOGIYAIIPV-VTTILUTGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](COC3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)[C@H](C([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(2 (3S,4R,5R,6S)-2-[[(2R,3S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7, 1108.6 BXGC0041663 Didehydrotuberostemonine C22H29NO4 RFGMIDHPFYCJDM-YZNSQRCTSA-N CC[C@H]1[C@H]2OC(=O)[C@H]([C@H]2c2c3[C@@H]1CCCCn3c(c2)[C@H]1C[C@@H](C(=O)O1)C)C InChI=1S/C22H29NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h10-14,17-18,20H,4-9H2,1-3H3/t11-,12-,13+,14+,17+,18-,20+/m0/s1 371.21 11632127 BXGC0041664 Florilenalin C15H20O4 RBLYUGWIFLXCPD-VZGVWICMSA-N C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O InChI=1S/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15-/m1/s1 (3aR,5aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one 264.14 442243 BXGC0041665 Dihydroyashabushiketol C19H22O2 CCNKTMMNRPJQHV-SFHVURJKSA-N O[C@H](CC(=O)CCc1ccccc1)CCc1ccccc1 InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m0/s1 (5S)-5-hydroxy-1,7-diphenylheptan-3-one 282.16 10265808 BXGC0041666 Revandchinone 3 C37H54O5 PASFAROVHZSTNQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCOc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C37H54O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42-29-26-31-35(33(39)27-29)37(41)34-30(36(31)40)24-28(2)25-32(34)38/h24-27,38-39H,3-23H2,1-2H3 3-docosoxy-1,8-dihydroxy-6-methylanthracene-9,10-dione 578.4 5320941 BXGC0041667 PongapinoneA C23H22O7 QCDMTOVBPFQXMT-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2c(c1C(=O)CC(=O)c1ccc2c(c1)OCO2)OC InChI=1S/C23H22O7/c1-23(2)8-7-14-18(30-23)11-20(26-3)21(22(14)27-4)16(25)10-15(24)13-5-6-17-19(9-13)29-12-28-17/h5-9,11H,10,12H2,1-4H3 1-(1,3-benzodioxol-5-yl)-3-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)propane-1,3-dione 410.14 44559638 CHEMBL499751 BXGC0041668 n.a C20H22O5 JPDORDSJPIKURD-SEEPXDQQSA-N COc1cc(ccc1O)[C@@H]1O[C@H]([C@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19+,20+/m0/s1 342.15 BXGC0041669 n.a C10H16O3 ICSVRXLISHBJRU-MRVPVSSYSA-N CC1=CC(=O)O[C@H](CC1)C(O)(C)C InChI=1S/C10H16O3/c1-7-4-5-8(10(2,3)12)13-9(11)6-7/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1 (2R)-2-(2-hydroxypropan-2-yl)-5-methyl-3,4-dihydro-2H-oxepin-7-one 184.11 76319759 CHEMBL2271745 BXGC0041670 Lansine C15H13NO3 KSAHTWWUVLYPSK-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(c(c1)OC)C=O InChI=1S/C15H13NO3/c1-18-10-3-4-11-12-5-9(8-17)15(19-2)7-14(12)16-13(11)6-10/h3-8,16H,1-2H3 2,7-dimethoxy-9H-carbazole-3-carbaldehyde 255.09 5317755 CHEMBL1689805 BXGC0041671 2-Ethylhexanal C8H16O LGYNIFWIKSEESD-MRVPVSSYSA-N CCCC[C@H](C=O)CC InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3/t8-/m1/s1 (2R)-2-ethylhexanal 128.12 1712033 BXGC0041672 n.a C20H24O4 SWELCLKQLDUYHL-XWYOBAOASA-N O=C1C=C(C)[C@@]23[C@H](C1)[C@](CCc1ccoc1)(COC3=O)[C@@H](CC2)C InChI=1S/C20H24O4/c1-13-3-7-20-14(2)9-16(21)10-17(20)19(13,12-24-18(20)22)6-4-15-5-8-23-11-15/h5,8-9,11,13,17H,3-4,6-7,10,12H2,1-2H3/t13-,17-,19-,20-/m1/s1 328.17 11232710 BXGC0041673 n.a C15H10O13S2 WFXOPUUONQJQRD-UHFFFAOYSA-L [O-]c1ccc(cc1[O-])c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)O)O)OS(=O)(=O)O InChI=1S/C15H10O13S2/c16-8-2-1-6(3-9(8)17)14-15(28-30(23,24)25)13(19)12-10(18)4-7(5-11(12)26-14)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-2 459.94 BXGC0041674 guaidiol C15H26O2 RQHOQQOEZPFYTD-QTVXIADOSA-N CC(=C)[C@@H]1CC[C@]([C@@H]2[C@H](C1)[C@@](C)(O)CC2)(C)O InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13+,14+,15+/m1/s1 (1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol 238.19 10633702 CHEMBL463902 BXGC0041675 kadsurin C25H30O8 QUGMSTJBNZWXQS-UFEOEHRKSA-N COc1cc2C[C@H](C)C(C)[C@H](c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1)OC(=O)C InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13?,21+/m0/s1 458.19 49769003 BXGC0041676 Pentamethylquercetin C20H20O7 ALGDHWVALRSLBT-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one 372.12 97332 50404748 CHEMBL19032 BXGC0041677 n.a C26H32O14 LTEDCNNXJUTLEF-IXFPVDPPSA-N COc1cc(ccc1O)[C@@H]([C@@H](O[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C26H32O14/c1-35-15-10-13(5-6-14(15)27)20(29)25(34)40-26-24(33)23(32)22(31)18(39-26)11-38-19(28)7-4-12-8-16(36-2)21(30)17(9-12)37-3/h4-10,18,20,22-27,29-34H,11H2,1-3H3/b7-4+/t18-,20+,22-,23+,24-,25-,26+/m1/s1 568.18 BXGC0041678 n.a C20H28O7 UQYNGSPDPASNLN-UACMMVSUSA-N OC[C@H]1O[C@H](OCCc2c(C)cc3c(c2C)C(=O)[C@H](C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14+,17+,18-,19+,20-/m0/s1 380.18 BXGC0041679 Nauclecoside C26H28N2O9 YBOINZVFMANTIG-CTVHKALQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC(=C3C(=C[C@@H]4N(C3=O)CCc3c4[nH]c4c3cccc4)[C@H]2C=C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(33)18(14)24(34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-6,9,11,16-17,20-22,25-27,29-32,34H,1,7-8,10H2/t11-,16+,17-,20-,21+,22-,25+,26+/m1/s1 512.18 10369140 CHEMBL464839 BXGC0041680 n.a C52H86O22 HSSJYSJXBOCKQM-CVQZQQHESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)6 1062.56 BXGC0041681 n.a C32H52O4 YDHTWQABZAECEX-ABUCSYTDSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C32H52O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h21-25H,9-19H2,1-8H3,(H,34,35)/t21-,22+,23+,24-,25+,29+,30-,31-,32+/m1/s1 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid 500.39 76336789 CHEMBL3138657 BXGC0041682 n.a C13H22O2 FEQPLOLFLKUQNO-HFVMWWJESA-N O[C@H]1C[C@H](C)[C@H](C(C1)(C)C)/C=C\C(=O)C InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/b6-5-/t9-,11-,12+/m0/s1 210.16 BXGC0041683 n.a C22H36O4 XKQBKQUOQCQQBX-LEWHPQSYSA-N C=C[C@](CC[C@]1(C)[C@H](C)[C@@H](OC(=O)C)[C@H](C2=C1CCCC2(C)C)O)(O)C InChI=1S/C22H36O4/c1-8-21(6,25)12-13-22(7)14(2)19(26-15(3)23)18(24)17-16(22)10-9-11-20(17,4)5/h8,14,18-19,24-25H,1,9-13H2,2-7H3/t14-,18+,19-,21-,22-/m1/s1 364.26 BXGC0041684 n.a C27H45NO2 IRRHFODGOMSPEE-DBDGHBNDSA-N C[C@H]1CC[C@@H](NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17+,19+,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1 415.35 BXGC0041685 Triptexanthoside D C26H30O16 HRUZJYRNCGLZQN-IVOOGPEKSA-N COc1c(OC)cc(c2c1oc1ccc(c(c1c2=O)O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C26H30O16/c1-36-12-5-8(27)14-19(32)15-10(40-24(14)23(12)37-2)3-4-11(17(15)30)41-26-22(35)20(33)18(31)13(42-26)7-39-25-21(34)16(29)9(28)6-38-25/h3-5,9,13,16,18,20-22,25-31,33-35H,6-7H2,1-2H3/t9-,13-,16+,18-,20+,21-,22-,25+,26-/m1/s1 1,8-dihydroxy-5,6-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one 598.15 10555510 BXGC0041686 4-[5-[(E)-1-Propenyl]-7-methoxybenzofuran-2-yl]phenol C18H16O3 FKFOKMFTSLBPAJ-ONEGZZNKSA-N C/C=C/c1cc2cc(oc2c(c1)OC)c1ccc(cc1)O InChI=1S/C18H16O3/c1-3-4-12-9-14-11-16(13-5-7-15(19)8-6-13)21-18(14)17(10-12)20-2/h3-11,19H,1-2H3/b4-3+ 4-[7-methoxy-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol 280.11 14352595 BXGC0041687 n.a C18H22O3 NABSFUNMSPFPQT-UHFFFAOYSA-N CC(=CCc1cc(cc2c1oc(c2)C(O)(C)C)C(=O)C)C InChI=1S/C18H22O3/c1-11(2)6-7-13-8-14(12(3)19)9-15-10-16(18(4,5)20)21-17(13)15/h6,8-10,20H,7H2,1-5H3 286.16 BXGC0041688 3''-Methoxynyasol C18H18O3 APVUNYPUJLEPIY-DAXSKMNVSA-N C=CC(c1ccc(c(c1)OC)O)/C=C\c1ccc(cc1)O InChI=1S/C18H18O3/c1-3-14(7-4-13-5-9-16(19)10-6-13)15-8-11-17(20)18(12-15)21-2/h3-12,14,19-20H,1H2,2H3/b7-4- 4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]-2-methoxyphenol 282.13 25218067 CHEMBL509757 BXGC0041689 Pedunculagin C34H24O22 IYMHVUYNBVWXKH-ZITZVVOASA-N OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1 784.08 442688 50242262 CHEMBL506204 BXGC0041690 lichexanthone C16H14O5 QDLAGTHXVHQKRE-UHFFFAOYSA-N COc1cc(C)c2c(c1)oc1c(c2=O)c(O)cc(c1)OC InChI=1S/C16H14O5/c1-8-4-9(19-2)6-12-14(8)16(18)15-11(17)5-10(20-3)7-13(15)21-12/h4-7,17H,1-3H3 1-hydroxy-3,6-dimethoxy-8-methylxanthen-9-one 286.08 5358904 CHEMBL470650 BXGC0041691 Epicatechin 8-C-beta-D-galactopyranoside C21H24O11 XWDHVYPMZCGHNM-FNJMPTQDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O InChI=1S/C21H24O11/c22-6-14-16(28)17(29)18(30)21(31-14)15-12(26)5-10(24)8-4-13(27)19(32-20(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-19,21-30H,4,6H2/t13-,14-,16+,17+,18-,19-,21+/m1/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 452.13 5317057 BXGC0041692 n.a C10H14O2 YIVMCXYIUTUOOZ-SNVBAGLBSA-N CC(=C)[C@@H](CCc1cocc1)O InChI=1S/C10H14O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7,10-11H,1,3-4H2,2H3/t10-/m1/s1 166.1 BXGC0041693 (R)-3-Methyl-2-[6-(3-methyl-2-butenyl)-1H-indol-3-yl]butane-1,3-diol 1-linolate C36H55NO3 BQQKCKIBBZWMIK-ZHSNJTGJSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)CC=C(C)C InChI=1S/C36H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-26-30(23-22-29(2)3)24-25-31(32)34/h10-11,13-14,22,24-27,33,37,39H,6-9,12,15-21,23,28H2,1-5H3/b11-10-,14-13-/t33-/m0/s1 [(2R)-3-hydroxy-3-methyl-2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butyl] (9Z,12Z)-octadeca-9,12-dienoate 549.42 101925114 BXGC0041694 n.a C20H24N2O4 FALAMCOLIJTCTR-XAVCKHEUSA-N CON1c2cc(O)ccc2[C@@]2(C1=O)C[C@H]1NC/C(=C/C)/[C@@H]3C[C@H]2OC[C@H]13 InChI=1S/C20H24N2O4/c1-3-11-9-21-16-8-20(18-7-13(11)14(16)10-26-18)15-5-4-12(23)6-17(15)22(25-2)19(20)24/h3-6,13-14,16,18,21,23H,7-10H2,1-2H3/b11-3-/t13-,14-,16+,18+,20-/m0/s1 356.17 BXGC0041695 Sinapic Acid Methyl Ether C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N COc1cc(/C=C/C(=O)O)cc(c1OC)OC InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid 238.08 735755 232204 CHEMBL501235 BXGC0041696 alliin C6H11NO3S XUHLIQGRKRUKPH-ITDPFOOWSA-N N[C@@H](C(=O)O)CS(=O)CC=C InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m1/s1 (2S)-2-amino-3-prop-2-enylsulfinylpropanoic acid 177.05 15558642 BXGC0041697 n.a C34H22O22 UYUWZEVALXYVNM-MGMQMRNLSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]([C@H]1O)[C@@H](O2)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C34H22O22/c35-6-1-4-9(20(40)17(6)37)11-15-13-14-16(33(50)55-27(13)25(45)22(11)42)12(23(43)26(46)28(14)54-32(15)49)10-5(2-7(36)18(38)21(10)41)31(48)56-29-24(44)19(39)8(53-34(29)51)3-52-30(4)47/h1-2,8,19,24,29,34-46,51H,3H2/t8-,19-,24+,29-,34-/m1/s 782.06 BXGC0041698 n.a C20H24O5 AINNPETUGJFTND-CKQJUXFJSA-N CC(=C)[C@@H]1CC[C@@]23[C@H]4[C@H]1C=C(C)C(=O)C1=C4[C@@](OC2)(OO3)[C@@H]([C@H]1O)C InChI=1S/C20H24O5/c1-9(2)12-5-6-19-8-23-20(25-24-19)11(4)18(22)14-16(20)15(19)13(12)7-10(3)17(14)21/h7,11-13,15,18,22H,1,5-6,8H2,2-4H3/t11-,12+,13+,15+,18-,19+,20+/m1/s1 344.16 BXGC0041699 Rocagloic Acid C27H26O8 HLORMQRMDNZHJH-PXIJUOARSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O)O)c(OC)cc(c3)OC InChI=1S/C27H26O8/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(29)30)24(28)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,28,31H,1-3H3,(H,29,30)/t21-,22-,24-,26+,27+/m1/s1 (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid 478.16 10322821 CHEMBL518601 BXGC0041700 corynoxine B C22H28N2O4 DAXYUDFNWXHGBE-XYEDMTIPSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@@]12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22-/m1/s1 methyl (E)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 384.2 10091424 CHEMBL1909423 BXGC0041701 Blennin C C15H22O3 ASKJTZIKSPCIKT-SNVBAGLBSA-N OCC1=C(C[C@H](C2=CCC(C2)(C)C)C)C(=O)OC1 InChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,10,16H,5-9H2,1-3H3/t10-/m1/s1 4-[(2R)-2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one 250.16 14412879 BXGC0041702 Foresaconitine C35H49NO9 LYUPEIXJYAJCHL-YKLHRILBSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccc(cc2)OC)[C@H](C1)OC)OC(=O)C)OC InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31-,33+,34-,35+/m1/s1 627.34 101939158 BXGC0041703 tangshenoside I C29H42O18 ABKPQICIFGNRAA-YCRPTBBLSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)/C=C/COC(=O)CC(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H42O18/c1-29(9-18(32)33,47-28-25(40)23(38)21(36)17(12-31)45-28)10-19(34)43-6-4-5-13-7-14(41-2)26(15(8-13)42-3)46-27-24(39)22(37)20(35)16(11-30)44-27/h4-5,7-8,16-17,20-25,27-28,30-31,35-40H,6,9-12H2,1-3H3,(H,32,33)/b5-4+/t16-,17-,20-,21-,22+,23 5-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid 678.24 6441191 BXGC0041704 n.a C15H22O2 DWGVRYKQVZGSIB-WTMFUUHESA-N C/C/1=C\CC[C@]2(C)O[C@@H]2CC(=C(C)C)C(=O)C1 InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/b11-6+/t14-,15+/m1/s1 234.16 BXGC0041705 anthraglycoside B C21H20O10 HSWIRQIYASIOBE-SICZIEBOSA-N OCC1O[C@@H](Oc2cc(O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)C(C([C@@H]1O)O)O InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13?,17-,19?,20?,21-/m1/s1 1,6-dihydroxy-3-methyl-8-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 432.11 118855584 BXGC0041706 Artenimol C15H24O5 BJDCWCLMFKKGEE-SUZORCHOSA-N OC1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14+,15-/m1/s1 284.16 11832956 CHEMBL470034 BXGC0041707 beta-Eudesmol C15H26O BOPIMTNSYWYZOC-UHFFFAOYSA-N C=C1CCCC2(C1CC(CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3 2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-ol 222.2 521215 BXGC0041708 Scutebarbatine M C26H33NO7 KDECGZYJLPCSOX-LVVRMGBLSA-N O=C1OCC2C1O[C@@H](C2)[C@]1(C)[C@H]2CCC=C(C2(C)[C@H](C([C@]1(C)O)O)OC(=O)c1cccnc1)C InChI=1S/C26H33NO7/c1-14-7-5-9-17-24(14,2)21(34-22(29)15-8-6-10-27-12-15)20(28)26(4,31)25(17,3)18-11-16-13-32-23(30)19(16)33-18/h6-8,10,12,16-21,28,31H,5,9,11,13H2,1-4H3/t16?,17-,18-,19?,20?,21-,24?,25-,26-/m0/s1 [(1R,3R,4S,4aS)-2,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(2S)-6-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-c]furan-2-yl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate 471.23 101844351 BXGC0041709 Lup-20(29)-ene-2alpha,3alpha-diol C30H50O2 OESLKRXCBRUCJZ-CGRFPGENSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol 442.38 102090518 BXGC0041710 n.a C15H24O2 SJGLRUGQQJDJDC-QPMCPREZSA-N CCCCC/C=C\C[C@H]([C@@H](C/C=C/C#C)O)O InChI=1S/C15H24O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,6,9-11,14-17H,3,5,7-8,12-13H2,1H3/b10-6+,11-9-/t14-,15-/m1/s1 236.18 BXGC0041711 4-Phenylundecane C17H28 NSQAXMRLBNXEHK-UHFFFAOYSA-N CCCC(c1ccccc1)CCCCCCC InChI=1S/C17H28/c1-3-5-6-7-9-13-16(12-4-2)17-14-10-8-11-15-17/h8,10-11,14-16H,3-7,9,12-13H2,1-2H3 undecan-4-ylbenzene 232.22 20654 BXGC0041712 3,4-DIMETHOXYPHENOL C8H10O3 SMFFZOQLHYIRDA-UHFFFAOYSA-N COc1cc(O)ccc1OC InChI=1S/C8H10O3/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5,9H,1-2H3 3,4-dimethoxyphenol 154.06 16251 BXGC0041713 podorhizol C22H24O8 UNWCWBJEKCTIML-GKCIPKSASA-N COc1cc(cc(c1OC)OC)[C@@H]([C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2)O InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20-/m0/s1 (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(R)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 416.15 173676 BXGC0041714 2beta-Hydrocyfukinone C15H24O2 YIVBFYZTSPNDJU-FUTJPDQTSA-N O[C@@H]1C[C@H](C)[C@@]2([C@H](C1)CC(=O)C(=C(C)C)C2)C InChI=1S/C15H24O2/c1-9(2)13-8-15(4)10(3)5-12(16)6-11(15)7-14(13)17/h10-12,16H,5-8H2,1-4H3/t10-,11+,12+,15+/m0/s1 (4aR,5S,7R,8aR)-7-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one 236.18 102208390 BXGC0041715 THALICTOSIDE C14H19NO8 JRSACOBIDKCJGV-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CCN(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H19NO8/c16-7-10-11(17)12(18)13(19)14(23-10)22-9-3-1-8(2-4-9)5-6-15(20)21/h1-4,10-14,16-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(2-nitroethyl)phenoxy]oxane-3,4,5-triol 329.11 21629843 BXGC0041716 Cussosaponin B C59H96O26 RMOBDYRGSZYYQB-ZIQHPWHVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H](C5(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([ InChI=1S/C59H96O26/c1-23(2)25-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)22-77-49-46(74)42(70)47(29(20-61)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)26(34(25)59)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(36(64)27(62)21-76-5 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[ 1220.62 10942220 BXGC0041717 n.a C27H32O14 VMXSTASPQYHBRM-LRTWYCFFSA-N COc1ccc(cc1)[C@H]1Oc2cc(ccc2C(=O)[C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-36-12-4-2-11(3-5-12)25-22(33)18(29)14-7-6-13(8-16(14)40-25)39-27-24(35)21(32)20(31)17(41-27)10-38-26-23(34)19(30)15(28)9-37-26/h2-8,15,17,19-28,30-35H,9-10H2,1H3/t15-,17-,19+,20-,21+,22+,23-,24-,25-,26+,27-/m1/s1 580.18 BXGC0041718 eucalyptin C19H18O5 NHMMAMIRMITGRD-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(C)c(c(c2O)C)OC InChI=1S/C19H18O5/c1-10-17(21)16-14(20)9-15(12-5-7-13(22-3)8-6-12)24-19(16)11(2)18(10)23-4/h5-9,21H,1-4H3 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6,8-dimethylchromen-4-one 326.12 76573 BXGC0041719 curcusone B C20H24O2 YTEYTHRWXHJPKG-BOLLXYOYSA-N CC(=C)C1CCC(=C)C2[C@H]1C=C(C)C(=O)C1=C2C(=O)[C@H](C1)C InChI=1S/C20H24O2/c1-10(2)14-7-6-11(3)17-15(14)8-12(4)19(21)16-9-13(5)20(22)18(16)17/h8,13-15,17H,1,3,6-7,9H2,2,4-5H3/t13-,14?,15-,17?/m0/s1 (2S,6aS)-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione 296.18 175944 BXGC0041720 Nardochinone A C15H22O4 HSKFMRHLLSXFBY-NRYLCXMISA-N CC(C(=O)[C@H]1C[C@@](C)(O)C2=C([C@H]1O)[C@H](C)CC2=O)C InChI=1S/C15H22O4/c1-7(2)13(17)9-6-15(4,19)12-10(16)5-8(3)11(12)14(9)18/h7-9,14,18-19H,5-6H2,1-4H3/t8-,9-,14+,15-/m1/s1 (3R,4S,5S,7R)-4,7-dihydroxy-3,7-dimethyl-5-(2-methylpropanoyl)-3,4,5,6-tetrahydro-2H-inden-1-one 266.15 102496242 BXGC0041721 n.a C20H34O3 RJIUVLMJYKDXIC-GJNTUIEKSA-N OC[C@@H](C(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H](C2(C)C)O)O InChI=1S/C20H34O3/c1-13-7-9-17-19(3,4)18(23)10-11-20(17,5)15(13)8-6-14(2)16(22)12-21/h15-18,21-23H,1-2,6-12H2,3-5H3/t15-,16+,17-,18+,20+/m1/s1 322.25 BXGC0041722 n.a C49H74O14 AFSHKCWTGFDXJR-FSGZSHNRSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4OC)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46, 886.51 BXGC0041723 Neocalyxin A C28H26O7 JKOQQSVLZXLHME-BGNPVGGSSA-N COc1cc2O[C@@H]3[C@H](c2c2c1C(=O)CC(O2)c1ccc(cc1)O)C[C@@H](O3)CCc1ccc(cc1)O InChI=1S/C28H26O7/c1-32-23-14-24-25(27-26(23)21(31)13-22(34-27)16-5-9-18(30)10-6-16)20-12-19(33-28(20)35-24)11-4-15-2-7-17(29)8-3-15/h2-3,5-10,14,19-20,22,28-30H,4,11-13H2,1H3/t19-,20-,22?,28+/m0/s1 474.17 21588173 CHEMBL518161 BXGC0041724 Linarin C28H32O14 YFVGIJBUXMQFOF-HHRVXOEWSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21+,22+,23+,24-,25+,26+,27+,28+/m0/s1 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 592.18 11968446 BXGC0041725 3-deoxy-8-deacetylyunaconintine C33H47NO9 XLODMDWFVCBBIC-QKPSAAHXSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@H]([C@@H]3OC(=O)c3ccc(cc3)OC)[C@H](C2)OC)O)[C@H](C[C@H]1O)OC InChI=1S/C33H47NO9/c1-7-34-15-31(16-38-2)22(35)13-23(41-5)33-20-12-19-21(40-4)14-32(37,25(29(33)34)27(42-6)28(31)33)24(20)26(19)43-30(36)17-8-10-18(39-3)11-9-17/h8-11,19-29,35,37H,7,12-16H2,1-6H3/t19-,20-,21+,22-,23+,24-,25+,26+,27+,28-,29-,31+,32-,33+/m1 601.33 131871818 BXGC0041726 EINECS 226-974-9 C10H20O4 QEFNQQRVZDFDIJ-XFWSIPNHSA-N OC[C@]([C@@H]1CC[C@]([C@H](C1)O)(C)O)(O)C InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8+,9+,10-/m1/s1 (1S,2S,4R)-4-[(2S)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 204.14 11074485 BXGC0041727 n.a C27H35NO6 OQFVSKGDZKMZEH-WCYOEAGXSA-N O[C@H]1CC[C@]2(C(=CC[C@@]3([C@H]2C[C@@H](OC(=O)c2cccnc2)[C@]2([C@]3(O)CC[C@@H]2C(=O)C)C)O)C1)C InChI=1S/C27H35NO6/c1-16(29)20-8-11-27(33)25(20,3)22(34-23(31)17-5-4-12-28-15-17)14-21-24(2)9-7-19(30)13-18(24)6-10-26(21,27)32/h4-6,12,15,19-22,30,32-33H,7-11,13-14H2,1-3H3/t19-,20+,21-,22+,24-,25-,26-,27+/m0/s1 469.25 BXGC0041728 Isobetanidin-6-O-rhamnosyl sophoroside C30H36N2O17 OEGGVRHRHOLHRS-FKJWJFHMSA-N OC[C@H]1O[C@H](Oc2cc3c(cc2[O-])CC([N+]3=CC=C2C[C@@H](NC(=C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C30H36N2O17/c1-10-20(35)22(37)24(39)29(46-10)49-25-23(38)21(36)19(9-33)48-30(25)47-18-8-15-12(7-17(18)34)6-16(28(44)45)32(15)3-2-11-4-13(26(40)41)31-14(5-11)27(42)43/h2-4,7-8,10,14,16,19-25,29-30,33,35-39H,5-6,9H2,1H3,(H4,34,40,41,42,43,44,45)/t1 1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate 696.2 6325435 BXGC0041729 n.a C41H70O13 MXJILEZIRHOUHD-KNQMLKFISA-N OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@H]2[C@@](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(CCC=C(C)C)C)C)(C)C)O InChI=1S/C41H70O13/c1-21(2)9-8-13-40(7,54-36-34(50)32(48)31(47)25(53-36)19-52-35-33(49)30(46)24(44)18-51-35)22-10-14-39(6)29(22)23(43)17-27-38(39,5)15-11-26-37(3,4)28(45)12-16-41(26,27)20-42/h9,22-36,42-50H,8,10-20H2,1-7H3/t22-,23+,24+,25+,26-,27-,28-,29- 770.48 BXGC0041730 6-Prenyleriodictyol C20H20O6 KBEFFXBSHFUQLT-KRWDZBQOSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)C InChI=1S/C20H20O6/c1-10(2)3-5-12-14(22)8-18-19(20(12)25)16(24)9-17(26-18)11-4-6-13(21)15(23)7-11/h3-4,6-8,17,21-23,25H,5,9H2,1-2H3/t17-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 356.13 13845972 BXGC0041731 4-O-beta-D-Glucopyranosyl methyl gallate C14H18O10 JUPHZGHVZWMVHU-QEGBUVANSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(cc2O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H18O10/c1-22-13(21)5-2-6(16)12(7(17)3-5)24-14-11(20)10(19)9(18)8(4-15)23-14/h2-3,8-11,14-20H,4H2,1H3/t8-,9-,10+,11-,14+/m1/s1 methyl 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 346.09 5317705 CHEMBL485255 BXGC0041732 1Beta-Hydroxycryptotanshinone C19H20O4 GEWNOYPIMWDSBC-JOYOIKCWSA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1[C@H](O)CCC2(C)C InChI=1S/C19H20O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9,12,20H,6-8H2,1-3H3/t9-,12+/m0/s1 (1R,9R)-9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 312.14 10245003 CHEMBL485279 BXGC0041733 n.a C22H33NO3 AZAZKLKDEOMJBJ-OKAFNGCXSA-N CCN1C[C@]2(C)CC[C@@H]([C@@]34C1[C@@H](C[C@@H]23)[C@@]12[C@H]4C[C@@H]([C@@H](C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15-,16+,17-,18?,19+,20-,21+,22+/m0/s1 359.25 BXGC0041734 Dryobalanone C30H50O3 UFJPCTSKTPSJTK-DHTYZGBJSA-N OC[C@](C1CCC2([C@@H]1CCC1[C@@]2(C)CCC2[C@]1(C)CCC(=O)C2(C)C)C)(CCC=C(C)C)O InChI=1S/C30H50O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-24,31,33H,8,10-19H2,1-7H3/t21-,22?,23?,24?,27+,28?,29-,30+/m1/s1 (8R,10R,13R)-17-[(2R)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 458.38 5316971 BXGC0041735 5alpha-Hydroxy-3,5beta,8abeta-trimethyl-2,4,4aalpha,5,6,7,8,8a,9,9aalpha-decahydronaphtho[2,3-b]furan-2-one C15H22O3 MRZXHHLSYHIZNO-QHSBEEBCSA-N O=C1O[C@H]2C(=C1C)C[C@@H]1[C@](C2)(C)CCC[C@@]1(C)O InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h11-12,17H,4-8H2,1-3H3/t11-,12-,14-,15-/m1/s1 (4aR,5R,8aR,9aR)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one 250.16 101505290 BXGC0041736 Bicycloelemene C15H24 LKQMMFFQYMYQOJ-SFDCQRBFSA-N C=C[C@]1(C)CC[C@H]2[C@@H]([C@H]1C(=C)C)C2(C)C InChI=1S/C15H24/c1-7-15(6)9-8-11-13(14(11,4)5)12(15)10(2)3/h7,11-13H,1-2,8-9H2,3-6H3/t11-,12+,13-,15+/m0/s1 (1S,4S,5S,6S)-4-ethenyl-4,7,7-trimethyl-5-prop-1-en-2-ylbicyclo[4.1.0]heptane 204.19 91746561 BXGC0041737 Gambiriin B3 C30H26O11 FFCVTFZKQFEUKL-YJRUHBOJSA-N Oc1cc(O)c(c(c1)O)C[C@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c(O)c1c(c2)O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)21(36)5-12)28-26(40-25)11-24-16(29(28)39)9-23(38)30(41-24)13-2-4-18(33)22(37)6-13/h1-8,11,23,25,27,30-39H,9-10H2/t23-,25+,27-,30+/m0/s1 2-[[(2R,3R,6S,7R)-3,7-bis(3,4-dihydroxyphenyl)-4,6-dihydroxy-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-2-yl]methyl]benzene-1,3,5-triol 562.15 46173996 BXGC0041738 2beta-Isopropenyl-3beta-[(Z)-2-methyl-2-butenoyloxy]-5-acetyl 2,3-dihydrobenzofuran-6-ol C18H20O5 DECAFQNQVVPXBG-YIGKEOEDSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](Oc2c1cc(C(=O)C)c(c2)O)C(=C)C)/C InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-12(11(5)19)14(20)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3/b10-6-/t16-,17-/m0/s1 [(2S,3S)-5-acetyl-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (Z)-2-methylbut-2-enoate 316.13 101609224 BXGC0041739 Caloxanthone B C24H26O6 DNRJSJQWXWNVSH-UHFFFAOYSA-N COc1c(O)cc(c2c1oc1c(c2=O)c(O)cc2c1C(C)(C)C(O2)C)CC=C(C)C InChI=1S/C24H26O6/c1-11(2)7-8-13-9-15(26)21(28-6)23-17(13)20(27)18-14(25)10-16-19(22(18)30-23)24(4,5)12(3)29-16/h7,9-10,12,25-26H,8H2,1-6H3 5,9-dihydroxy-10-methoxy-1,1,2-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[2,3-c]xanthen-6-one 410.17 102066908 BXGC0041740 Quercimeritrin C21H20O12 BBFYUPYFXSSMNV-LQPIGNGESA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13?,15-,17+,19?,21-/m1/s1 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 44259225 BXGC0041741 Allyl stearate C21H40O2 HPCIWDZYMSZAEZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC=C InChI=1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h4H,2-3,5-20H2,1H3 prop-2-enyl octadecanoate 324.3 80500 CHEMBL2229590 BXGC0041742 Veratriloside C C28H34O16 KBQNEFOZLNJBRZ-RBLJWTLESA-N COc1c(OC)c(OC)c2c(c1O[C@@H]1O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c(=O)c1c(o2)c(OC)ccc1 InChI=1S/C28H34O16/c1-36-12-7-5-6-10-15(30)14-22(43-21(10)12)24(37-2)26(39-4)25(38-3)23(14)44-28-20(35)18(33)17(32)13(42-28)9-41-27-19(34)16(31)11(29)8-40-27/h5-7,11,13,16-20,27-29,31-35H,8-9H2,1-4H3/t11-,13-,16+,17-,18+,19-,20-,27+,28+/m1/s1 2,3,4,5-tetramethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one 626.18 5315183 BXGC0041743 2-Ethyltoluene C9H12 HYFLWBNQFMXCPA-UHFFFAOYSA-N CCc1ccccc1C InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3 1-ethyl-2-methylbenzene 120.09 11903 CHEMBL364233 BXGC0041744 n.a C36H50O16 MBQJEJCDRDNKGX-WXRBLWNSSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C)C(C)(C)[C@H]2[C@H]([C@H](C(=O)[C@@]3([C@@H]1[C@@H](OC(=O)C)[C@](C3)(C)OC(=O)C)OC(=O)C)C)O2 InChI=1S/C36H50O16/c1-15(2)33(44)50-28-26(46-19(6)38)16(3)25(45-18(5)37)24-30(47-20(7)39)35(13,51-22(9)41)14-36(24,52-23(10)42)29(43)17(4)27-31(49-27)34(11,12)32(28)48-21(8)40/h15,17,24-28,30-32H,3,14H2,1-2,4-13H3/t17-,24+,25+,26+,27+,28-,30-,31-,32-,35-, 738.31 BXGC0041745 co-Humulon C20H28O5 DRSITEVYZGOOQG-HXUWFJFHSA-N CC(=CCC1=C(O)[C@](C(=O)C(=C1O)C(=O)C(C)C)(O)CC=C(C)C)C InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3/t20-/m1/s1 (6R)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 348.19 25200458 BXGC0041746 Hydroxysafflower yellow A C27H32O18 BQKAMCSHYODWLH-GULDIDOESA-N OC[C@H]1O[C@@H](OC2=C(O)C(=C(/C=C/c3ccc(cc3)O)O)C(=O)C(C2=O)(O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O18/c28-7-12-15(32)18(35)20(37)25(42-12)44-22-17(34)14(11(31)6-3-9-1-4-10(30)5-2-9)23(39)27(41,24(22)40)45-26-21(38)19(36)16(33)13(8-29)43-26/h1-6,12-13,15-16,18-21,25-26,28-38,41H,7-8H2/b6-3+,14-11?/t12-,13-,15-,16-,18+,19+,20-,21-,25+,26+ 2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohex-4-ene-1,3-dione 644.16 102200539 BXGC0041747 (S)-2-Methyl-3-butene-1-ol C5H10O NVGOATMUHKIQQG-YFKPBYRVSA-N C[C@@H](C=C)CO InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3/t5-/m0/s1 (2S)-2-methylbut-3-en-1-ol 86.07 12454408 BXGC0041748 Krepowine C18H19NO4 YEIGSYFTXGPBIB-MORSLUCNSA-N CC(=O)O[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1 InChI=1S/C18H19NO4/c1-11(20)23-13-2-3-18-4-5-19(17(18)7-13)9-12-6-15-16(8-14(12)18)22-10-21-15/h2-3,6,8,13,17H,4-5,7,9-10H2,1H3/t13-,17+,18+/m0/s1 313.13 101935954 BXGC0041749 Lespeflorin H2 C21H18O5 AMXXXMGWYLGBLR-UHFFFAOYSA-N COc1ccc2c(c1)OCc1c2oc2c1cc(c1c2C=CC(O1)(C)C)O InChI=1S/C21H18O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,22H,10H2,1-3H3 350.12 25227612 CHEMBL550432 BXGC0041750 WVNIISADYSWCOG-MSSDKOIGSA-N C29H50O WVNIISADYSWCOG-MSSDKOIGSA-N CC[C@H](C[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)O)C)CC(C)C InChI=1S/C29H50O/c1-7-21(16-19(2)3)17-20(4)25-10-11-26-24-9-8-22-18-23(30)12-14-28(22,5)27(24)13-15-29(25,26)6/h8,19-21,23-27,30H,7,9-18H2,1-6H3/t20-,21+,23+,24?,25-,26?,27?,28+,29-/m1/s1 (3S,10R,13R,17R)-17-[(2R,4S)-4-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 91750025 BXGC0041751 asperuloside C18H22O11 IBIPGYWNOBGEMH-UHFFFAOYSA-N OCC1OC(OC2OC=C3C4C2C(=CC4OC3=O)COC(=O)C)C(C(C1O)O)O InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3 414.12 233330 CHEMBL1965021 BXGC0041752 (E)-3,4-Dihydroxy-5-methoxycinnamoyl 6-O-[2-O-[(E)-3,4-dihydroxy-5-methoxycinnamoyl]-beta-D-glucopyranosyl]-beta-D-glucopyranoside C32H38O19 HHPKRDZARJAVJF-RQECULSDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3cc(O)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(O)c(c(c1)OC)O InChI=1S/C32H38O19/c1-45-17-9-13(7-15(34)23(17)38)3-5-21(36)50-30-28(43)25(40)19(11-33)48-32(30)47-12-20-26(41)27(42)29(44)31(49-20)51-22(37)6-4-14-8-16(35)24(39)18(10-14)46-2/h3-10,19-20,25-35,38-44H,11-12H2,1-2H3/b5-3+,6-4+/t19-,20-,25-,26-,27+,28+,29-, [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate 726.2 24827808 BXGC0041753 n.a C17H22O2 HEYJULODWUSFKN-QUBQUEJXSA-N C[C@@H]1O[C@@H]1C#CC#C[C@H](/C=C\CCCCCC=C)O InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-12-16(18)13-10-11-14-17-15(2)19-17/h3,9,12,15-18H,1,4-8H2,2H3/b12-9-/t15-,16-,17+/m0/s1 258.16 BXGC0041754 n.a C12H19NO3 DYEDYZOGYUEUAY-LBPRGKRZSA-N CNC[C@@H](c1ccc(c(c1)OC)OC)OC InChI=1S/C12H19NO3/c1-13-8-12(16-4)9-5-6-10(14-2)11(7-9)15-3/h5-7,12-13H,8H2,1-4H3/t12-/m0/s1 (2R)-2-(3,4-dimethoxyphenyl)-2-methoxy-N-methylethanamine 225.14 15612894 BXGC0041755 cis-2-hexenal C6H10O MBDOYVRWFFCFHM-PLNGDYQASA-N CCC/C=C\C=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4- (Z)-hex-2-enal 98.07 6428782 BXGC0041756 (1R,4E,5S,7R)-7-heptadecyl-1-methyl-4-octadecylidene-2,6,8-trioxabicyclo[3.3.0]octan-3-one C41H76O4 CAOCEKNEUZPZQL-DDYONPIISA-N CCCCCCCCCCCCCCCCC/C=C\1/C(=O)O[C@@]2([C@H]1O[C@H](O2)CCCCCCCCCCCCCCCCC)C InChI=1S/C41H76O4/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41(3,45-40(37)42)44-38(43-39)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h35,38-39H,4-34,36H2,1-3H3/b37-35+/t38-,39+,41-/m1/s1 (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one 632.57 10258508 BXGC0041757 Dehydroadynerigenin digitaloside C30H42O8 VCVUOYGJEFVXDV-YBQUAYIVSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H42O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h7,13,16,18-19,21,23-26,32-33H,5-6,8-12,14-15H2,1-4H3/t16-,18-,19+,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1 530.29 101633902 BXGC0041758 n.a C20H34O5 HCDXIYYTHGLFFA-HXZUJCDCSA-N OC[C@H]([C@@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O)O InChI=1S/C20H34O5/c1-17-8-5-9-18(2,16(23)24)13(17)6-10-19(3)14(17)7-11-20(4,25-19)15(22)12-21/h13-15,21-22H,5-12H2,1-4H3,(H,23,24)/t13-,14-,15-,17+,18+,19-,20-/m1/s1 354.24 BXGC0041759 lyxose C5H10O5 PYMYPHUHKUWMLA-UOWFLXDJSA-N OC[C@H]([C@@H]([C@@H](C=O)O)O)O InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 (2S,3S,4R)-2,3,4,5-tetrahydroxypentanal 150.05 65550 BXGC0041760 Poncimarin C19H22O5 ICRMRGFEHCUSRS-UHFFFAOYSA-N O=c1ccc2c(o1)c(CC1OC1(C)C)c(cc2)OCC1OC1(C)C InChI=1S/C19H22O5/c1-18(2)14(23-18)9-12-13(21-10-15-19(3,4)24-15)7-5-11-6-8-16(20)22-17(11)12/h5-8,14-15H,9-10H2,1-4H3 7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-[(3,3-dimethyloxiran-2-yl)methyl]chromen-2-one 330.15 53909371 BXGC0041761 rabdoternin D C22H32O7 SCQGHCFEGSHMDK-WFAOESQHSA-N CC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@@]32CO[C@]1(O)[C@]12[C@H]3[C@@H](O)C[C@H]([C@H]1O)C(=C)[C@H]2O InChI=1S/C22H32O7/c1-10-12-8-13(24)14-20-7-5-6-19(3,4)15(20)18(29-11(2)23)22(27,28-9-20)21(14,16(10)25)17(12)26/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1 408.21 44445758 CHEMBL253547 BXGC0041762 n.a C11H18O2 XDCGGVABQNNDTD-NSHDSACASA-N C=C[C@H](OC(=O)C)CCC=C(C)C InChI=1S/C11H18O2/c1-5-11(13-10(4)12)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t11-/m0/s1 182.13 BXGC0041763 Monnieriside A C16H18O10 HKSWNVKSXBFJGZ-YMILTQATSA-N OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O10/c17-4-11-13(21)14(22)15(23)16(26-11)24-5-7-3-9(20)12-8(19)1-6(18)2-10(12)25-7/h1-3,11,13-19,21-23H,4-5H2/t11-,13-,14+,15-,16-/m1/s1 5,7-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]chromen-4-one 370.09 70686986 CHEMBL2087915 BXGC0041764 Junenol C15H26O MSJJKJCIFIGTJY-LJISPDSOSA-N C=C1CCC[C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(C)C)C InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13+,14-,15+/m0/s1 (1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol 222.2 6452077 BXGC0041765 VILANGIN C9H11N3O3 DTOCWZKRROVNGQ-WQLSENKSSA-N CCOC(=O)/C(=N\O)/Cc1ccncn1 InChI=1S/C9H11N3O3/c1-2-15-9(13)8(12-14)5-7-3-4-10-6-11-7/h3-4,6,14H,2,5H2,1H3/b12-8- ethyl (2Z)-2-hydroxyimino-3-pyrimidin-4-ylpropanoate 209.08 9552087 BXGC0041766 n.a C21H22O6 IIWLGOCXDBSFCM-RCMYXZNBSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)C[C@H](C(=C)C)O InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+/t17-/m1/s1 (E)-1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 370.14 92469725 BXGC0041767 n.a C48H76O19 NFZYDZXHKFHPGA-VXFMISCMSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)C)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 956.5 BXGC0041768 Achilleamide C15H25NO ZPSGREUUQGTKDE-ZICOIJLXSA-N CCCCC/C=C/C=C/C(=O)N1CCCCC1 InChI=1S/C15H25NO/c1-2-3-4-5-6-7-9-12-15(17)16-13-10-8-11-14-16/h6-7,9,12H,2-5,8,10-11,13-14H2,1H3/b7-6+,12-9+ (2E,4E)-1-piperidin-1-yldeca-2,4-dien-1-one 235.19 11118018 BXGC0041769 morellic acid C33H36O8 COVMVPHACFXMAX-IJNYDNPASA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5CC3C(OC4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22?,32?,33-/m1/s1 560.24 5319893 BXGC0041770 n.a C17H22O5 UGWAKJANSZEVRT-YCABEKBOSA-N O=CC1=CC=C([C@H](C1(C)C)OC(=O)/C=C(/COC(=O)C)\C)C InChI=1S/C17H22O5/c1-11(10-21-13(3)19)8-15(20)22-16-12(2)6-7-14(9-18)17(16,4)5/h6-9,16H,10H2,1-5H3/b11-8+/t16-/m1/s1 306.15 BXGC0041771 isomethyleugenol C11H14O2 NNWHUJCUHAELCL-SNAWJCMRSA-N C/C=C/c1ccc(c(c1)OC)OC InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+ 1,2-dimethoxy-4-[(E)-prop-1-enyl]benzene 178.1 637776 CHEMBL465829 BXGC0041772 (6aS)-9-Hydroxy-1,2,10-trimethoxy-4,5,6,6aalpha-tetrahydro-7H-dibenzo[de,g]quinoline-6-carboxylic acid methyl ester C21H23NO6 CMJDWJRGWFWFKE-AWEZNQCLSA-N COC(=O)N1CCc2c3[C@@H]1Cc1cc(O)c(cc1c3c(c(c2)OC)OC)OC InChI=1S/C21H23NO6/c1-25-16-10-13-12(8-15(16)23)7-14-18-11(5-6-22(14)21(24)28-4)9-17(26-2)20(27-3)19(13)18/h8-10,14,23H,5-7H2,1-4H3/t14-/m0/s1 methyl (6aS)-9-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate 385.15 44206920 BXGC0041773 Pentazocine C19H27NO VOKSWYLNZZRQPF-UHFFFAOYSA-N CC(=CCN1CCC2(C(C1Cc1c2cc(cc1)O)C)C)C InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3 285.21 4736 50032403 CHEMBL100116 BXGC0041774 n.a C34H65NO3 GMWIWVUTMCBDSP-LLKLRSEKSA-N CCCCCCCCCCCCCCCC(=N[C@@H]([C@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19+,29-27+/t32-,33+/m1/s1 535.5 BXGC0041775 icariside I C27H30O11 IYCPMVXIUPYNHI-BCNKTGMKSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O InChI=1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18?,20-,22+,24?,27-/m1/s1 3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 530.18 44259055 BXGC0041776 platycoside D C69H112O36 CDXOVKJLDHISKF-RBCLHXRRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O[C@H]4[C@@H](O)C[C@]5([C@H]([C@]4(C)CO)CC[C@@]4([C@@H]5CC=C5[C@@]4(C)CC[C@@]4([C@H]5CC(C)(C)CC4)C(=O)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O[C InChI=1S/C69H112O36/c1-26-50(101-57-49(88)51(31(75)20-92-57)102-61-53(89)69(91,24-72)25-96-61)44(83)48(87)58(97-26)103-52-37(76)30(74)19-93-60(52)105-62(90)68-14-12-63(2,3)16-28(68)27-8-9-36-64(4)17-29(73)54(65(5,23-71)35(64)10-11-67(36,7)66(27,6)13-15-68 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9 1516.69 100974704 BXGC0041777 n.a C20H20O10 LPJVWYSUEPZYBI-UHFFFAOYSA-N COc1cc(OC)c(cc1c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC)O InChI=1S/C20H20O10/c1-25-10-7-11(26-2)9(21)6-8(10)16-19(28-4)14(23)12-13(22)18(27-3)15(24)20(29-5)17(12)30-16/h6-7,21-22,24H,1-5H3 420.11 BXGC0041778 Cnidiadin C18H20O5 JBQHVGSHZLWWDC-UHFFFAOYSA-N O=C(C(C)C)OC(C1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C InChI=1S/C18H20O5/c1-10(2)17(20)23-18(3,4)14-9-12-13(21-14)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3 2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl 2-methylpropanoate 316.13 5315980 BXGC0041779 Atisine C22H33NO2 KWVIBDAKHDJCNY-HFZRNMRWSA-N C=C1C2CC[C@@]3([C@@H]1O)C(C2)[C@@]12CCC[C@](C2CC3)(CN2C1OCC2)C InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15?,16?,17?,18-,19?,20+,21+,22+/m1/s1 343.25 118701194 BXGC0041780 Neocryptotanshinone II C17H18O3 LNBRCKHAVQLAHF-UHFFFAOYSA-N CC1=C(O)c2c(C(=O)C1=O)c1CCCC(c1cc2)(C)C InChI=1S/C17H18O3/c1-9-14(18)11-6-7-12-10(5-4-8-17(12,2)3)13(11)16(20)15(9)19/h6-7,18H,4-5,8H2,1-3H3 1-hydroxy-2,8,8-trimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione 270.13 5320066 BXGC0041781 alpha-Chamigrene C15H24 SIBCECUUMHIAAM-UHFFFAOYSA-N CC1=CCC2(CC1)C(=CCCC2(C)C)C InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3 1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene 204.19 519725 BXGC0041782 Flemiphilippinin D C25H28O6 ZTEYEFPSJPSRRA-OAQYLSRUSA-N CC(=CCc1c2O[C@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)C InChI=1S/C25H28O6/c1-13(2)5-8-17-23(29)18(9-6-14(3)4)25-22(24(17)30)20(28)12-21(31-25)16-10-7-15(26)11-19(16)27/h5-7,10-11,21,26-27,29-30H,8-9,12H2,1-4H3/t21-/m1/s1 (2R)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 424.19 5318894 BXGC0041783 Ocotillol I C30H52O3 RQBNSDSKUAGBOI-JOTVTJJCSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,27+,28-,29-,30-/m1/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 460.39 101967086 BXGC0041784 n.a C34H24O22 CHBITXAMNKHJCR-WWPZCJLISA-N O[C@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@@H]1[C@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29-,30+/m0/s1 784.08 BXGC0041785 n.a C21H44 JXKFQCQTFUPIFF-NRFANRHFSA-N CCCCCCCCCCCCCCCC[C@@H](C(C)C)C InChI=1S/C21H44/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)20(2)3/h20-21H,5-19H2,1-4H3/t21-/m0/s1 296.34 BXGC0041786 n.a C27H48O8S XKKUSYWDICPRRU-DMSIPSRZSA-M OC[C@H](CCC[C@H]([C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)OS(=O)(=O)[O-])C)C InChI=1S/C27H48O8S/c1-16(15-28)6-5-7-17(2)21-13-22(35-36(32,33)34)24-19-12-23(30)27(31)14-18(29)8-11-26(27,4)20(19)9-10-25(21,24)3/h16-24,28-31H,5-15H2,1-4H3,(H,32,33,34)/p-1/t16-,17+,18-,19+,20-,21+,22-,23+,24+,25+,26+,27-/m0/s1 [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate 531.3 21634647 BXGC0041787 tyrosine betaine C12H17NO3 HTCQNXQVACMNDD-UHFFFAOYSA-N Oc1ccc(c(c1)C(=O)[O-])CC[N+](C)(C)C InChI=1S/C12H17NO3/c1-13(2,3)7-6-9-4-5-10(14)8-11(9)12(15)16/h4-5,8H,6-7H2,1-3H3,(H-,14,15,16) 3-carboxy-4-[2-(trimethylazaniumyl)ethyl]phenolate 223.12 54704413 BXGC0041788 rotenone C23H22O6 JUVIOZPCNVVQFO-YMTQGWHGSA-N COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20?,21?/m1/s1 394.14 10023540 224805 CHEMBL4108520 BXGC0041789 n.a C41H70O13 ACBHUXKWIVNLOD-WLUHNBBQSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](OC[C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@](CCC=C(C)C)(O)C)C)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O13/c1-21(2)9-8-13-40(7,50)22-10-14-39(6)29(22)23(44)17-27-38(39,5)15-11-26-37(3,4)28(12-16-41(26,27)20-43)53-36-34(30(46)24(45)19-51-36)54-35-33(49)32(48)31(47)25(18-42)52-35/h9,22-36,42-50H,8,10-20H2,1-7H3/t22-,23+,24+,25+,26+,27-,28+,29- 770.48 BXGC0041790 Beesioside III C37H60O11 FRLGNHGNKSPOGU-LYRNJPNDSA-N CC(=O)O[C@H]1[C@H](O)[C@@H]([C@@]2([C@]1(C)[C@@H]1CC[C@@H]3[C@@]4([C@]1(C4)C[C@H]2O)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)C1(C)CCC(O1)C(O)(C)C InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20+,21+,22-,23+,24?,25+,26-,27-,28-,29+,30+,33? 680.41 21637572 BXGC0041791 Solanone C13H22O PQDRXUSSKFWCFA-CFNZNRNTSA-N CC(=O)CC[C@@H](C(C)C)/C=C/C(=C)C InChI=1S/C13H22O/c1-10(2)6-8-13(11(3)4)9-7-12(5)14/h6,8,11,13H,1,7,9H2,2-5H3/b8-6+/t13-/m0/s1 (5S,6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one 194.17 6451337 BXGC0041792 n.a C28H40N2O9 UPHOMQADKXDOFD-HVSJRZTNSA-N CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)[C@@H](CC)C)C)N=C(c1cccc(c1O)N=CO)O InChI=1S/C28H40N2O9/c1-6-8-9-10-12-20-24(39-26(34)16(3)7-2)18(5)38-28(36)22(17(4)37-27(20)35)30-25(33)19-13-11-14-21(23(19)32)29-15-31/h11,13-18,20,22,24,32H,6-10,12H2,1-5H3,(H,29,31)(H,30,33)/t16-,17-,18+,20-,22+,24+/m1/s1 548.27 BXGC0041793 Bufotricosaroide A C23H36O4 JCRLDSCFBFVIJA-KZEPPJSDSA-N O=C[C@@H]1[C@@H](C)O[C@@]23[C@]([C@@H]1CC2)(C)CC[C@H]1[C@H]3CC[C@]2([C@]1(C)CC[C@@H](C2)O)O InChI=1S/C23H36O4/c1-14-16(13-24)17-7-11-23(27-14)19-6-10-22(26)12-15(25)4-8-20(22,2)18(19)5-9-21(17,23)3/h13-19,25-26H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-,22+,23+/m1/s1 376.26 46939054 BXGC0041794 alpha-sapinine C30H37NO7 KBSBUGUKMIUBEE-RBUHZZTDSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1NC)(C)C InChI=1S/C30H37NO7/c1-15-11-21-20(24(15)34)12-18(14-32)13-22-25-28(4,5)30(25,38-17(3)33)26(16(2)29(21,22)36)37-27(35)19-9-7-8-10-23(19)31-6/h7-11,13,16,20-22,25-26,31-32,36H,12,14H2,1-6H3/t16-,20-,21-,22+,25-,26-,29+,30-/m1/s1 523.26 182418 CHEMBL503800 BXGC0041795 sesamolin C20H18O7 ZZMNWJVJUKMZJY-AFHBHXEDSA-N C1Oc2c(O1)cc(cc2)O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 5-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-1,3-benzodioxole 370.11 101746 CHEMBL2059646 BXGC0041796 Licorice glycoside C1 C36H38O16 GSIREHLZHMQJNR-WAGMDUJWSA-N OCC1O[C@@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3)O)C([C@H]([C@@H]1O)O)O[C@@H]1OCC([C@@H]1O)(O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28?,30-,31+,32? [(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 726.22 42607809 BXGC0041797 Galanolactone C20H30O3 MBPTXJNHCBXMBP-IGOJNLFMSA-N O=C1OCC/C/1=C/C[C@H]1[C@]2(CC[C@@H]3[C@]1(C)CCCC3(C)C)OC2 InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5-/t15-,16+,19-,20+/m0/s1 (3Z)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one 318.22 10064490 BXGC0041798 theasapogenol D C30H50O4 CTNHZEZBBGIUJB-HRQAAHFGSA-N OC[C@@]12[C@@H](O)CC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24+,27-,28+,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol 474.37 12302281 CHEMBL4165207 BXGC0041799 4,5-Dicaffeoylquinic acid C25H24O12 UFCLZKMFXSILNL-GCBRTHAASA-N O=C(O[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/t19-,20-,23+,25-/m1/s1 (1R,3R,4S,5R)-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid 516.13 460890 BXGC0041800 n.a C52H70O8 VKQYCACEEGWKOK-UHFFFAOYSA-N CC(=CCC1=C(O)C(=O)C(=C(C1=O)O)C1=C(O)C(=O)C(=C(C1=O)O)CC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C)CCC=C(CCC=C(CCC=C(C)C)C)C InChI=1S/C52H70O8/c1-33(2)17-11-19-35(5)21-13-23-37(7)25-15-27-39(9)29-31-41-45(53)49(57)43(50(58)46(41)54)44-51(59)47(55)42(48(56)52(44)60)32-30-40(10)28-16-26-38(8)24-14-22-36(6)20-12-18-34(3)4/h17-18,21-22,25-26,29-30,53,55,58,60H,11-16,19-20,23-24,27- 822.51 BXGC0041801 n.a C58H98O26 UEBIBJSWHIZNCA-HOHIRHQZSA-N OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)OC[C@@H]1O[C@@H](O[C@]([C@@H]2CC[C@]3([C@@H]2[C@@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@@H](CO)[C@@H]([C@@H]([C@H]2O[C@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)42(70)39(67)31(80-51)23-76-52-47(40(68)30(21-61)78-52)82-49-44(72)36(64)27(63)22-75-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(71)38(66)29(20-60)79-53)83-5 1210.63 BXGC0041802 n.a C16H25NO BCZFSDNVXODRAJ-AEEMWNSDSA-N C[C@H]1C[C@@H]2CC(=O)C3[C@]4(C1)[C@@H]2CCCN4CCC3 InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12+,13+,14?,16-/m0/s1 247.19 23304479 BXGC0041803 11,12,13-tris-nor-Eremofil-1(10)-en-7-one C12H18O RKKGFWOMSDLRQL-SKDRFNHKSA-N O=C1CCC2=CCC[C@H]([C@@]2(C1)C)C InChI=1S/C12H18O/c1-9-4-3-5-10-6-7-11(13)8-12(9,10)2/h5,9H,3-4,6-8H2,1-2H3/t9-,12+/m1/s1 (8R,8aS)-8,8a-dimethyl-1,3,4,6,7,8-hexahydronaphthalen-2-one 178.14 6428337 BXGC0041804 n.a C22H34O4 PTVDSZPMJVQUCE-YHOAHWDJSA-N CC(=O)OC[C@@]1(O)C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C22H34O4/c1-14(23)26-13-22(25)12-21-10-7-16-19(2,3)18(24)8-9-20(16,4)17(21)6-5-15(22)11-21/h15-17,25H,5-13H2,1-4H3/t15-,16-,17+,20-,21+,22-/m0/s1 362.25 BXGC0041805 Calamusin D C15H24O4 FAIWITAHODURJZ-HJPIBITLSA-N C[C@H]1CC(=O)[C@@]([C@@]21CC[C@](C(=O)C2)(C)O)(O)C(C)C InChI=1S/C15H24O4/c1-9(2)15(19)11(16)7-10(3)14(15)6-5-13(4,18)12(17)8-14/h9-10,18-19H,5-8H2,1-4H3/t10-,13-,14-,15-/m0/s1 (1S,4R,5S,8S)-4,8-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione 268.17 60156053 CHEMBL2063012 BXGC0041806 jujuboside D C58H94O26 KVKRFLVYJLIZFD-OMPQHIOSSA-N OC[C@H]1OC(OC[C@H]2OC(O[C@H]3[C@@H](O)COC([C@@H]3OC3O[C@H](C)[C@@H]([C@@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4C53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)OC2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]( InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)2 1206.6 71571444 BXGC0041807 3beta-[[(2E,4E)-1-Oxo-2,4-decadienyl]oxy]-24-methylene-5alpha-cycloartane C41H66O2 KJCDIXARAHBDPC-WCGUHVHZSA-N CCCCC/C=C/C=C/C(=O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C InChI=1S/C41H66O2/c1-10-11-12-13-14-15-16-17-36(42)43-35-23-25-40-28-41(40)27-26-38(8)32(31(5)19-18-30(4)29(2)3)22-24-39(38,9)34(41)21-20-33(40)37(35,6)7/h14-17,29,31-35H,4,10-13,18-28H2,1-3,5-9H3/b15-14+,17-16+/t31-,32-,33+,34+,35+,38-,39+,40-,41+/m1/s1 590.51 44233424 BXGC0041808 8-Methylchrysophanol C16H12O4 HOGWLZYYLVDAOW-UHFFFAOYSA-N COc1cccc2c1C(=O)c1c(C2=O)cc(cc1O)C InChI=1S/C16H12O4/c1-8-6-10-13(11(17)7-8)16(19)14-9(15(10)18)4-3-5-12(14)20-2/h3-7,17H,1-2H3 1-hydroxy-8-methoxy-3-methylanthracene-9,10-dione 268.07 11300144 BXGC0041809 n.a C20H28O6 OALKRCUXSIESFZ-OOLVCABRSA-N C/C=C(/C(=O)O[C@H]1C/C(=C/C[C@@H]([C@@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)O2)C)O)/C)\C InChI=1S/C20H28O6/c1-6-11(3)18(22)24-13-9-10(2)7-8-14(21)20(5)17(26-20)16-15(13)12(4)19(23)25-16/h6-7,12-17,21H,8-9H2,1-5H3/b10-7+,11-6+/t12-,13-,14-,15+,16-,17+,20+/m0/s1 364.19 BXGC0041810 4-(2-hydroxypropan-2-yl)benzoic acid C10H12O3 SLFZJKUFAVHARP-UHFFFAOYSA-N OC(=O)c1ccc(cc1)C(O)(C)C InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12) 4-(2-hydroxypropan-2-yl)benzoic acid 180.08 226122 BXGC0041811 [(1R)-4alpha-Hydroxy-4,8aalpha-dimethyl-6-isopropyl-1,2,3,4,4abeta,5,8,8a-octahydronaphthalene-1alpha-yl]beta-D-glucopyranoside C21H36O7 HCRQWBBNINIIPL-YNHJZOENSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]([C@H]3[C@@]2(C)CC=C(C3)C(C)C)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O7/c1-11(2)12-5-7-20(3)14(9-12)21(4,26)8-6-15(20)28-19-18(25)17(24)16(23)13(10-22)27-19/h5,11,13-19,22-26H,6-10H2,1-4H3/t13-,14-,15-,16-,17+,18-,19+,20-,21+/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 400.25 102523032 BXGC0041812 Cajanol C17H16O6 RYYWWFXWFMYKJM-GFCCVEGCSA-N COc1cc(O)c2c(c1)OC[C@@H](C2=O)c1ccc(cc1OC)O InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3/t12-/m1/s1 (3S)-5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 316.09 53321436 CHEMBL1689287 BXGC0041813 n.a C16H22O10 VLHNUUYSBSLFOK-HCYRXJPGSA-N CO[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O10/c1-23-15-11(19)10(18)12(20)16(26-15)25-14-9-6(4-17)2-3-7(9)8(5-24-14)13(21)22/h2,5,7,9-12,14-20H,3-4H2,1H3,(H,21,22)/t7-,9-,10+,11+,12-,14+,15+,16-/m1/s1 374.12 BXGC0041814 31-Demethylbuxaminol C27H46N2O KDKFZGZVPVIBCE-XZSYSDQVSA-N CN([C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H]([C@@H]2C)N(C)C)C)C)C InChI=1S/C27H46N2O/c1-17-21-10-11-22-20(15-19(21)9-12-23(17)29(7)8)13-14-26(3)25(18(2)28(5)6)24(30)16-27(22,26)4/h13,15,17-18,21-25,30H,9-12,14,16H2,1-8H3/t17-,18+,21+,22-,23+,24-,25+,26-,27+/m1/s1 414.36 53320877 50335587 CHEMBL1651045 BXGC0041815 Tenuifoliose K C57H70O32 UVIGZMKEASPUPP-VHIGNBJSSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H InChI=1S/C57H70O32/c1-25(62)77-23-35-40(69)48(84-53-44(73)42(71)38(67)31(19-58)79-53)46(75)55(82-35)85-49-47(83-37(66)18-12-27-9-15-30(64)16-10-27)34(22-61)81-56(50(49)86-54-45(74)43(72)39(68)32(20-59)80-54)89-57(24-78-36(65)17-11-26-7-13-29(63)14-8-26)51 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4, 1266.39 10329020 BXGC0041816 Triptogelin F-2 C28H36O7 PHQKKMDLNZBZEJ-FPTXUMJCSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C[C@H]([C@H]3OC(=O)C)C(O2)(C)C)C InChI=1S/C28H36O7/c1-17-12-14-22(32-18(2)29)27(6)23(34-24(31)15-13-20-10-8-7-9-11-20)16-21-25(33-19(3)30)28(17,27)35-26(21,4)5/h7-11,13,15,17,21-23,25H,12,14,16H2,1-6H3/b15-13+/t17-,21-,22+,23+,25-,27+,28-/m1/s1 484.25 53249020 CHEMBL1796139 BXGC0041817 n.a C33H33NO13 JRLWNUGRLOAQEN-UPVXFFSBSA-N CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3=O)c(N)c(=O)c5ccc4C)O[C@@H]([C@@H]1O)C InChI=1S/C33H33NO13/c1-10-8-9-14-18-16(10)31(41)46-28-17-13(24(37)20(19(18)28)21(34)25(14)38)6-5-7-15(17)45-33-30(26(39)22(35)11(2)44-33)47-32-27(40)29(42-4)23(36)12(3)43-32/h5-9,11-12,22-23,26-27,29-30,32-33,35-36,39-40H,34H2,1-4H3/t11-,12-,22+,23+,26+,2 651.2 BXGC0041818 Julibroside II C102H162O48 LKBSJWFTPPMQGM-PCIKECTOSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)(C=C)C)/C)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C InChI=1S/C102H162O48/c1-18-97(13,149-90-75(125)65(115)58(108)42(5)133-90)29-21-23-41(4)84(129)143-78-44(7)136-91(76(126)70(78)120)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)62(112)50(36-104)139-93)147-89-77(127)80(145-88-74( [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R, 2155.02 21638099 CHEMBL504272 BXGC0041819 n.a C17H16O4 QRTCKTZJMAEBCA-CGJKORLASA-N O=C/C=C/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/C InChI=1S/C17H16O4/c1-12(5-4-9-18)8-10-20-15-11-16(19)21-14-7-3-6-13(2)17(14)15/h3-9,11H,10H2,1-2H3/b5-4+,12-8+ 284.1 BXGC0041820 Schisantherin E C30H34O9 ZNXDFTKQSCEJGE-DSASHONVSA-N COc1cc2c(c(c1OC)OC)c1c(cc(c(c1OC)OC)O)C[C@@H]([C@]([C@H]2OC(=O)c1ccccc1)(C)O)C InChI=1S/C30H34O9/c1-16-13-18-14-20(31)24(35-4)26(37-6)22(18)23-19(15-21(34-3)25(36-5)27(23)38-7)28(30(16,2)33)39-29(32)17-11-9-8-10-12-17/h8-12,14-16,28,31,33H,13H2,1-7H3/t16-,28-,30-/m0/s1 538.22 13844274 CHEMBL4203313 BXGC0041821 n.a C30H40O4 OIZBVAFIPJABMK-CKIVVXSCSA-N CC(C1=C2C3=C([C@@H]([C@@]42CC[C@]2([C@@H]4C2)C(C)C)O)C(=O)[C@H]2[C@](C3=C(C1=O)O)(C)CCCC2(C)C)C InChI=1S/C30H40O4/c1-14(2)17-20-18-19(26(34)30(20)12-11-29(15(3)4)13-16(29)30)23(32)25-27(5,6)9-8-10-28(25,7)21(18)24(33)22(17)31/h14-16,25-26,33-34H,8-13H2,1-7H3/t16-,25+,26-,28+,29+,30-/m0/s1 464.29 BXGC0041822 xanthosine C10H12N4O6 UBORTCNDUKBEOP-UUOKFMHZSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(O)nc2O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione 284.08 64959 4UO CHEMBL402439 BXGC0041823 4-Hydroxymethylfurfural C6H6O3 GYQBROOJXNICMZ-UHFFFAOYSA-N OCc1coc(c1)C=O InChI=1S/C6H6O3/c7-2-5-1-6(3-8)9-4-5/h1,3-4,7H,2H2 4-(hydroxymethyl)furan-2-carbaldehyde 126.03 5318289 BXGC0041824 Stevioside C38H60O18 UEDUENGHJMELGK-PIICXALNSA-N OCC1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)C([C@H]([C@@H]1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17?,18?,19?,20-,21-,22+,2 804.38 71752245 BXGC0041825 n.a C21H22O11 ZROGCCBNZBKLEL-DBEJNZMASA-N Oc1cc(O)c2c(c1)O[C@H]([C@H](C2=O)O[C@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17-,18+,19+,20+,21-/m1/s1 450.12 BXGC0041826 All-cislycopene C40H56 OAIJSZIZWZSQBC-UMONDHTKSA-N C/C(=C\C=C/C=C(/C=C\C=C(\C=C/C=C(/CCC=C(C)C)\C)/C)\C)/C=C\C=C(\C=C/C=C(/CCC=C(C)C)\C)/C InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11-,25-15-,26-16-,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ (6E,8Z,10E,12Z,14E,16Z,18E,20Z,22E,24Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene 536.44 56841918 BXGC0041827 3beta-(6-O-Palmitoyl-beta-D-glucopyranosyloxy)-5alpha-stigmast-5-en-7-one C51H88O8 CBSXLXZRKUGEKJ-LCJRUYFQSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC(=O)[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H88O8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-44(53)57-33-43-46(54)47(55)48(56)49(59-43)58-38-27-29-50(6)37(31-38)32-42(52)45-40-26-25-39(51(40,7)30-28-41(45)50)35(5)23-24-36(9-2)34(3)4/h32,34-36,38-41,43,45-49,54-56H,8-31,33H2,1-7H3/t35-, [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate 828.65 102317884 BXGC0041828 n.a C36H54O12 QUBVRSTXAFNZKU-WFHDMOLHSA-N CO[C@H]1C[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@]24[C@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)C InChI=1S/C36H54O12/c1-18-31(48-32-30(41)29(40)28(39)24(16-37)47-32)23(43-4)15-27(45-18)46-21-6-9-34(2)20(14-21)5-11-36-12-7-22(19-13-26(38)44-17-19)35(3,33(36)42)10-8-25(34)36/h13,18,20-25,27-32,37,39-41H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24-,25-,27 678.36 BXGC0041829 Dihydroniloticin C30H50O3 UMTABACRBSGXGK-MCHKJTSXSA-N C[C@H]([C@@H]1CC[C@]2(C1(C)CCC1C2=CCC2[C@]1(C)CCC(C2(C)C)O)C)CC(C1OC1(C)C)O InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20?,22?,23?,24?,25?,28+,29?,30+/m0/s1 (10R,14S,17S)-17-[(2S)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 458.38 374820 BXGC0041830 L-Apiitol C5H12O5 SDXWEZQDLHNYFR-SCSAIBSYSA-N OC[C@H](C(CO)(CO)O)O InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1 (3R)-2-(hydroxymethyl)butane-1,2,3,4-tetrol 152.07 10820745 BXGC0041831 cycloolivil C20H24O7 KCIQZCNOUZCRGH-VOBQZIQPSA-N COc1cc2C[C@@](O)(CO)[C@@H]([C@H](c2cc1O)c1ccc(c(c1)OC)O)CO InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3/t14-,19+,20-/m1/s1 (2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol 376.15 5316262 50250506 CHEMBL516536 BXGC0041832 Forsythin C27H34O11 KFFCKOBAHMGTMW-UHFFFAOYSA-N OCC1OC(Oc2ccc(cc2OC)C2OCC3C2COC3c2ccc(c(c2)OC)OC)C(C(C1O)O)O InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3 2-[4-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 534.21 12314162 BXGC0041833 n.a C13H14N2O3S3 UOBFZNJEPLRDAO-WCQYABFASA-N COc1cc(ccc1O)[C@]1(SSSC[C@@H]1O)c1ncc[nH]1 InChI=1S/C13H14N2O3S3/c1-18-10-6-8(2-3-9(10)16)13(12-14-4-5-15-12)11(17)7-19-21-20-13/h2-6,11,16-17H,7H2,1H3,(H,14,15)/t11-,13+/m0/s1 (4S,5S)-4-(4-hydroxy-3-methoxyphenyl)-4-(1H-imidazol-2-yl)trithian-5-ol 342.02 14704858 BXGC0041834 n.a C30H48O4 PFCVZKFJHRCLCC-NMGOXZSOSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21+,22+,23+,24-,27-,28+,29+,30-/m0/s1 472.36 124899931 BXGC0041835 Vitex norditerpenoid 2 C21H32O4 DTODGYVUKUZPTH-FWVSRRSQSA-N O=C/C=C/1\CC[C@@]2(O1)[C@H](C)C[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)OC(=O)C InChI=1S/C21H32O4/c1-14-13-17(24-15(2)23)18-19(3,4)9-6-10-20(18,5)21(14)11-7-16(25-21)8-12-22/h8,12,14,17-18H,6-7,9-11,13H2,1-5H3/b16-8+/t14-,17-,18+,20+,21-/m1/s1 [(1R,3R,4R,4aS,5'E,8aS)-3,4a,8,8-tetramethyl-5'-(2-oxoethylidene)spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxolane]-1-yl] acetate 348.23 11462191 BXGC0041836 n.a C20H24O6 MHXCIKYXNYCMHY-VSUHRXMYSA-N OC[C@H]1C(CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14?,15-,20+/m0/s1 4-[[(4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol 360.16 BXGC0041837 glypallichalcone C17H16O4 CTBBBAQHUJVKNG-UXBLZVDNSA-N COc1cc(O)ccc1/C=C/C(=O)c1ccc(cc1)OC InChI=1S/C17H16O4/c1-20-15-8-4-12(5-9-15)16(19)10-6-13-3-7-14(18)11-17(13)21-2/h3-11,18H,1-2H3/b10-6+ (E)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 284.1 5317768 BXGC0041838 n.a C27H43NO2 AANKDJLVHZQCFG-NZPVSSSYSA-N O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@H](O)[C@]2([C@H]3C[C@H]3[C@H]2[C@H](C)[C@H]2N3C[C@@H](CC2)C)C)C1)C InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16-,18-,19-,20+,21+,22+,23+,24+,25-,26+,27-/m1/s1 413.33 BXGC0041839 n.a C29H34O6 ILLFEJWLJDCBKQ-GQCSENMOSA-N COc1cc2O[C@@H](C(c2c2c1C(=O)C1=C[C@H]3C[C@H]4[C@]1(O2)[C@](C3=O)(CC=C(C)C)OC4(C)C)(C)C)C InChI=1S/C29H34O6/c1-14(2)9-10-28-25(31)16-11-17-23(30)21-18(32-8)13-19-22(26(4,5)15(3)33-19)24(21)34-29(17,28)20(12-16)27(6,7)35-28/h9,11,13,15-16,20H,10,12H2,1-8H3/t15-,16+,20-,28-,29+/m1/s1 478.24 BXGC0041840 FT-0773963 C30H50O JFSHUTJDVKUMTJ-BBXTWPCCSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30-/m1/s1 426.39 12358398 BXGC0041841 n.a C82H54O52 LFMWJAGLUVZHDR-GQQKNUSESA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4[C@H](O)O[C@H]5[C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc4c5c2c(c1O)oc(=O)c5cc(c4O)O)O InChI=1S/C82H54O52/c83-25-1-15(2-26(84)45(25)93)71(109)131-67-63-37(13-121-73(111)17-5-29(87)47(95)55(103)39(17)40-18(75(113)127-63)6-30(88)48(96)56(40)104)125-81(119)69(67)133-79(117)23-9-32(90)50(98)59(107)61(23)123-35-11-21-42(58(106)53(35)101)41-19(7- 1870.16 BXGC0041842 Polyveoline C23H33NO HVKUYPXKTAMIFI-SZKCUPFNSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2C[C@H]2[C@@H]1c1c(N2)cccc1)C)C InChI=1S/C23H33NO/c1-21(2)17-9-11-23(4)18(22(17,3)12-10-19(21)25)13-16-20(23)14-7-5-6-8-15(14)24-16/h5-8,16-20,24-25H,9-13H2,1-4H3/t16-,17-,18-,19+,20-,22-,23+/m0/s1 339.26 46871719 50320387 CHEMBL1086376 BXGC0041843 [(3R,4R)-6-Methoxy-1-Oxo-3-Pentyl-3,4-Dihydroisochromen-4-Yl] Acetate C17H22O5 XFZDFYYRUDDKBS-HZPDHXFCSA-N CCCCC[C@H]1OC(=O)c2c([C@H]1OC(=O)C)cc(cc2)OC InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1 [(3R,4R)-6-methoxy-1-oxo-3-pentyl-3,4-dihydroisochromen-4-yl] acetate 306.15 24796588 50271143 CHEMBL529220 BXGC0041844 Butenone C10H10O BWHOZHOGCMHOBV-BQYQJAHWSA-N CC(=O)/C=C/c1ccccc1 InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+ (E)-4-phenylbut-3-en-2-one 146.07 637759 CHEMBL73639 BXGC0041845 Caffeic acid 3-beta-D-glucoside C15H18O9 QOPSZFXPZWQLOG-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2cc(C=CC(=O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/t10-,12-,13+,14-,15-/m1/s1 3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 342.1 442776 BXGC0041846 trans-Pinnatifidenyne C15H20BrClO BWALZYVILRSXNY-OOCSKMCJSA-N CC[C@H]([C@H]1CC=CC[C@H]([C@H](O1)C/C=C/C#C)Cl)Br InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13-,14-,15-/m1/s1 (2R,3R,5Z,8R)-8-[(1R)-1-bromopropyl]-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocine 330.04 22832857 BXGC0041847 Methyl dihydrojasmonate C12H20O3 WOLHVDCCOJEKFW-UHFFFAOYSA-N CCCCC1CC(=O)CC1CC(=O)OC InChI=1S/C12H20O3/c1-3-4-5-9-6-11(13)7-10(9)8-12(14)15-2/h9-10H,3-8H2,1-2H3 methyl 2-(2-butyl-4-oxocyclopentyl)acetate 212.14 21862951 BXGC0041848 Cornin C17H24O10 HLXRWTJXGMHOFN-UHFFFAOYSA-N OCC1OC(OC2OC=C(C3C2C(C)CC3=O)C(=O)OC)C(C(C1O)O)O InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3 methyl 7-methyl-5-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 388.14 273110 BXGC0041849 n.a C34H26O22 LKIUIJRRMWFBBL-BVDVGXJCSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-28-25(45)18(53-34(29)56-31(49)9-3-14(37)22(42)15(38)4-9)7-52-32(50)10-5-16(39)23(43)26(46)19(10)20-11(33(51)54-28)6-17(40)24(44)27(20)47/h1-6,18,25,28-29,34-47H,7H2/t18-,25-,28+,29-,34+/m1/s1 786.09 14284664 CHEMBL1939392 BXGC0041850 n.a C25H28O5 FJJLEZNYBRUPKT-FQEVSTJZSA-N CC=C(CCC=C(C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1c(C2=O)cccc1)C)C InChI=1S/C25H28O5/c1-6-15(2)10-9-11-16(3)24(28)29-20-14-19-21(26)17-12-7-8-13-18(17)22(27)23(19)30-25(20,4)5/h6-8,11-13,20H,9-10,14H2,1-5H3/t20-/m0/s1 408.19 BXGC0041851 isomorellin C33H36O7 COQAPWLZSHQTKA-VHRVKJKHSA-N O=C/C(=C/C[C@@]12OC(C3[C@@]42Oc2c(C(=O)C4=C[C@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10+/t19-,23?,32+,33-/m0/s1 544.25 16078249 BXGC0041852 n.a C16H16N4O3 YACFOKICWZXWEO-XVYDVKMFSA-N OC(=O)[C@@H]1Cc2c[nH]c3c2C2=C4[C@H](CCN12)N[C@@H](N=C4C3=O)C InChI=1S/C16H16N4O3/c1-6-18-8-2-3-20-9(16(22)23)4-7-5-17-12-10(7)14(20)11(8)13(19-6)15(12)21/h5-6,8-9,17-18H,2-4H2,1H3,(H,22,23)/t6-,8-,9-/m0/s1 312.12 BXGC0041853 Verdine C27H41NO5 NPWBGQQCCXBLTO-FZRZUVMMSA-N C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@@]1([C@@H]2C)CC[C@@H]2C(=C1C)C(=O)[C@H]1[C@H]2C[C@@H](C2[C@]1(C)[C@H](O)C[C@H](C2)O)O InChI=1S/C27H41NO5/c1-12-7-20-24(28-11-12)14(3)27(33-20)6-5-16-17-10-19(30)18-8-15(29)9-21(31)26(18,4)23(17)25(32)22(16)13(27)2/h12,14-21,23-24,28-31H,5-11H2,1-4H3/t12-,14+,15-,16-,17-,18?,19-,20+,21+,23+,24-,26+,27-/m0/s1 (1R,3S,3'R,3'aS,5S,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-1,3,5-trihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one 459.3 101897906 BXGC0041854 (5R)-5-Hydroxy-7-(4-hydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)heptane-3-one C20H24O5 IBRDIJPPEHZDQH-QGZVFWFLSA-N COc1cc(CCC(=O)C[C@@H](CCc2ccc(cc2)O)O)ccc1O InChI=1S/C20H24O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,17,21-22,24H,4-5,9-10,13H2,1H3/t17-/m1/s1 (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one 344.16 44575993 CHEMBL491591 BXGC0041855 n.a C19H32O3 ZAWMFAFHPALWCD-OBHUOKDJSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@@H]1C[C@@H](C2)O)C)C InChI=1S/C19H32O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13+,14-,15+,16+,17-,18+,19+/m0/s1 308.24 BXGC0041856 n.a C17H26O9 JUJTUEBXXGRSJB-MTAKFWDWSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H](OC)OC2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H26O9/c1-3-9-10-4-12(22-2)23-6-8(10)7-24-16(9)26-17-15(21)14(20)13(19)11(5-18)25-17/h3,7,9-21H,1,4-6H2,2H3/t9-,10-,11-,12-,13-,14+,15-,16+,17+/m1/s1 374.16 BXGC0041857 Glyyunnansapogenin B2 C30H50O2 WHHOPDNTBNVTMJ-UHFFFAOYSA-N OC1CC2(C)CCC3(C(=CCC4C3(C)CCC3C4(C)CCC(C3(C)C)O)C2CC1(C)C)C InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-24,31-32H,10-18H2,1-8H3 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,10-diol 442.38 5317775 BXGC0041858 Catechin pentaacetate C25H24O11 BKYWAYNSDFXIPL-LOSJGSFVSA-N CC(=O)Oc1cc2O[C@H](c3ccc(c(c3)OC(=O)C)OC(=O)C)[C@H](Cc2c(c1)OC(=O)C)OC(=O)C InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25+/m0/s1 [(2R,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate 500.13 5315742 CHEMBL3039154 BXGC0041859 n.a C29H28O11 GQZXVSSAEOCQPB-NEEBABLMSA-N COC(=O)[C@@H](OC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)C)O)Cc1ccc(c(c1)O)O InChI=1S/C29H28O11/c1-16-11-17(3-7-20(16)30)6-10-27(35)39-26(15-19-5-9-22(32)24(34)13-19)29(37)40-25(28(36)38-2)14-18-4-8-21(31)23(33)12-18/h3-13,25-26,30-34H,14-15H2,1-2H3/b10-6+/t25-,26+/m0/s1 552.16 BXGC0041860 Clavolonine C16H25NO2 LBISDCPXNBKNSN-PCKPYIHYSA-N O=C1C[C@H]2[C@H](O)[C@H](C[C@]34[C@@H]1CCCN4CCC[C@H]23)C InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-13,15,19H,2-9H2,1H3/t10-,11+,12+,13+,15+,16+/m0/s1 263.19 11666123 BXGC0041861 Nepetidin C30H50O3 ZTOJWRKUTVFORP-AMZTXIEOSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C InChI=1S/C30H50O3/c1-17(2)18-9-11-27(5)13-14-28(6)19(24(18)27)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h18-25,31-33H,1,9-16H2,2-8H3/t18-,19+,20+,21-,22-,23+,24+,25-,27+,28+,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aS,9S,11R,11aS,11bS,12R,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11,12-triol 458.38 12083275 BXGC0041862 Amoradicin C26H30O6 JYYYAFQRQMMXDY-UHFFFAOYSA-N COc1c(CC=C(C)C)c2OC(CC(=O)c2c(c1CC=C(C)C)O)c1ccc(c(c1)O)O InChI=1S/C26H30O6/c1-14(2)6-9-17-24(30)23-21(29)13-22(16-8-11-19(27)20(28)12-16)32-26(23)18(25(17)31-5)10-7-15(3)4/h6-8,11-12,22,27-28,30H,9-10,13H2,1-5H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 438.2 11178127 BXGC0041863 2,3-Dimethylbenzaldehyde C9H10O UIFVCPMLQXKEEU-UHFFFAOYSA-N O=Cc1cccc(c1C)C InChI=1S/C9H10O/c1-7-4-3-5-9(6-10)8(7)2/h3-6H,1-2H3 2,3-dimethylbenzaldehyde 134.07 34224 BXGC0041864 Schisandrol C22H28O7 MJFWZSINVRYQFD-UHFFFAOYSA-N COc1c(O)cc2c(c1OC)c1c(cc(c(c1OC)OC)O)CC(C(C2)(C)O)C InChI=1S/C22H28O7/c1-11-7-12-8-14(23)18(26-3)20(28-5)16(12)17-13(10-22(11,2)25)9-15(24)19(27-4)21(17)29-6/h8-9,11,23-25H,7,10H2,1-6H3 404.18 5321168 BXGC0041865 n.a C34H40O18 DDUILBFHFDNXDH-URUHUDMISA-N Oc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)OC(=O)C)O InChI=1S/C34H40O18/c1-12-24(39)27(42)29(44)34(47-12)49-17-8-18(37)23-20(9-17)50-31(15-4-6-16(36)7-5-15)32(26(23)41)52-22-10-21(30(13(2)46-22)48-14(3)35)51-33-28(43)25(40)19(38)11-45-33/h4-9,12-13,19,21-22,24-25,27-30,33-34,36-40,42-44H,10-11H2,1-3H3/t12-, 736.22 BXGC0041866 naringenin C15H12O5 FTVWIRXFELQLPI-CYBMUJFWSA-N Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1 (2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 272.07 667495 CWE BXGC0041867 AKOS037515083 C33H40O19 WRXVPTMENPZUIZ-WBYFZZDESA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17-,19-,20-, 740.22 124928687 BXGC0041868 (20S)-3beta-[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]-20-hydroxydammara-24-ene-21-oic acid 2-O-(beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl ester C66H110O32 IYECBDHXAAQZIR-GEONGMSISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@ InChI=1S/C66H110O32/c1-25(2)11-10-17-66(86,61(85)98-59-53(96-58-51(84)46(79)40(73)31(22-68)91-58)47(80)41(74)33(93-59)24-87-55-48(81)43(76)37(70)26(3)88-55)29-14-19-64(8)28(29)12-13-35-63(7)18-16-36(62(5,6)34(63)15-20-65(35,64)9)94-60-54(97-56-49(82)44(77 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy- 1414.7 101517157 BXGC0041869 n.a C23H30O6 YVSUDSBRACZOKL-MCQAAMMGSA-N O[C@H]1CC[C@H]2[C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C InChI=1S/C23H30O6/c1-22-16(13-3-7-18(25)29-11-13)8-9-23(22,28)17-6-2-12-10-14(24)4-5-15(12)19(17)20(26)21(22)27/h3,7,11-12,14-17,19-20,24,26,28H,2,4-6,8-10H2,1H3/t12-,14+,15+,16-,17-,19-,20+,22+,23+/m1/s1 402.2 BXGC0041870 n.a C26H36O5 MQLDUXIMSMUVOZ-JWKHEBSUSA-N CO[C@@]12COC([C@H]3[C@@H]1C[C@]([C@H](c1c2oc(c1)C)/C=C/OC(=O)C=C(C)C)(C)CC3)(C)C InChI=1S/C26H36O5/c1-16(2)12-22(27)29-11-9-19-18-13-17(3)31-23(18)26(28-7)15-30-24(4,5)20-8-10-25(19,6)14-21(20)26/h9,11-13,19-21H,8,10,14-15H2,1-7H3/b11-9+/t19-,20+,21-,25-,26-/m0/s1 428.26 BXGC0041871 n.a C30H28O8 LHHQTXPEHJNOCX-ZHACJKMWSA-N O=C(c1c(O)c(Oc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1CC(C)(C)C=C2)O)/C=C/c1ccccc1 InChI=1S/C30H28O8/c1-15-23(33)21(16(2)31)26(36)28(24(15)34)38-29-25(35)18-12-13-30(3,4)14-19(18)22(27(29)37)20(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ 516.18 BXGC0041872 Sarmentoloside C29H44O11 BUGNRCRUPAIYMD-VBVNMADNSA-N OC[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,14,16-19,21-25,30-31,33-37H,3-8,10-13H2,1-2H3/t14-,16-,17+,18+,19+,21+,22+,23+,24+,25-,26+,27-,28-,29-/ 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 568.29 441869 BXGC0041873 n.a C40H58O4 DJVRYOCMCZRSAC-GNMJXYQUSA-N C/C(=C\C=C\C=C(\C=C\C=C(\[C@@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/CC[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H58O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-20,23,32-34,41-42H,21-22,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t32-,33 602.43 BXGC0041874 n.a C88H139NO44 DYEVAYRMFGZHTK-SRTMIBNXSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)[C@@H]([C@@H]2O)O)C(=O)O[C@@H]2O[C@H](COC( InChI=1S/C88H139NO44/c1-13-83(9,114)20-14-15-35(2)71(112)116-31-45-64(130-77-66(122-37(4)94)57(104)54(101)44(27-91)124-77)60(107)67(132-74-61(108)62(42(97)30-118-74)128-79-70(111)87(115,33-92)34-121-79)78(126-45)133-80(113)88-24-23-85(11)38(39(88)25-81(5, 1913.87 BXGC0041875 cycloheximide C15H23NO4 YPHMISFOHDHNIV-IQIPOGNMSA-N C[C@@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=NC(=O)C1)O)O InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m1/s1 4-[(2S)-2-[(1R,3R,5R)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione 281.16 16757558 BXGC0041876 (2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one C14H16O9 YWJXCIXBAKGUKZ-SIOUWEMCSA-N OC[C@@H]1O[C@H]2[C@H]([C@@H]([C@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m0/s1 (2S,3R,4R,4aS,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one 328.08 471287 BXGC0041877 Cucurbitacin Q C32H48O8 LMJMTWXDWFWZHV-SVOIYEBFSA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)[C@@H](C2(C)C)O)C)C)(O)C)(C)C InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,26+,29+,30-,31+,32+/m1/s1 [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3R,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate 560.33 9915839 CHEMBL1965785 BXGC0041878 n.a C45H80O10 WJVJJQWZSIYMIV-DQBPWYOMSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39,42-46,49-51H,3-11,13,15-16,21-37H2,1-2H3/b14-12-,19-17-,2 [(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate 780.58 10509461 BXGC0041879 14-Methyl-24-methylene-dihydromangiferodiol C31H52O2 ONNNLYSDSXGHFE-IFDJKSFWSA-N OCC(C(=C)CCC([C@H]1CCC2([C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H52O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-26,32-33H,1,8-19H2,2-7H3/t21?,22?,23-,24?,25?,26+,28-,29?,30-,31+/m1/s1 456.4 5319721 BXGC0041880 sanggenon A C25H24O7 WDKDKBZGSVJWSD-JWQCQUIFSA-N CC(=CC[C@@]12Oc3cc4OC(C)(C)C=Cc4c(c3C(=O)[C@@]2(O)Oc2c1ccc(c2)O)O)C InChI=1S/C25H24O7/c1-13(2)7-10-24-16-6-5-14(26)11-18(16)32-25(24,29)22(28)20-19(31-24)12-17-15(21(20)27)8-9-23(3,4)30-17/h5-9,11-12,26-27,29H,10H2,1-4H3/t24-,25-/m1/s1 436.15 156707 CHEMBL459610 BXGC0041881 Tamaulipin A C15H20O3 GDAPCCXIJOBGFV-LHJHVDGASA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@H]2CC/C(=C/[C@H](C1)O)/C InChI=1S/C15H20O3/c1-9-4-5-13-11(3)15(17)18-14(13)8-10(2)7-12(16)6-9/h6,8,12-14,16H,3-5,7H2,1-2H3/b9-6+,10-8+/t12-,13-,14+/m1/s1 (3aR,6E,8S,10E,11aS)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 248.14 46173780 BXGC0041882 Gingerdiol C17H28O4 QYXKQNMJTHPKBP-LSDHHAIUSA-N CCCCC[C@@H](C[C@@H](CCc1ccc(c(c1)OC)O)O)O InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15+/m0/s1 (3R,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol 296.2 11369949 CHEMBL2071442 BXGC0041883 n.a C15H14O3 XIMADJWJJOMVID-RRFJBIMHSA-N O[C@H]1[C@H](Oc2c([C@@H]1O)cccc2)c1ccccc1 InChI=1S/C15H14O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,13-17H/t13-,14+,15+/m0/s1 242.09 BXGC0041884 Isokurarinone C26H30O6 HBGUTBHLNQISCQ-UHFFFAOYSA-N COc1cc(O)ccc1C1CC(=O)c2c(O1)cc(c(c2O)CC(C(=C)C)CC=C(C)C)O InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-24-25(26(19)30)21(29)13-23(32-24)18-9-8-17(27)11-22(18)31-5/h6,8-9,11-12,16,23,27-28,30H,3,7,10,13H2,1-2,4-5H3 5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-6-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 438.2 13872451 BXGC0041885 Cucurbitacin D C30H44O7 SRPHMISUTWFFKJ-QJNWWGCFSA-N O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione 516.31 5281318 CHEMBL493646 BXGC0041886 LUPENONE C30H48O GRBHNQFQFHLCHO-KQNFUMRYSA-N CC(=C)[C@@H]1CC[C@]2(C1C1CCC3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21?,22?,23?,25?,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 424.37 24783126 BXGC0041887 Isooctanol C8H18O BWDBEAQIHAEVLV-UHFFFAOYSA-N OCCCCCC(C)C InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3 6-methylheptan-1-ol 130.14 15450 MHN BXGC0041888 n.a C21H28O6S NRUNMIDOAAWGBJ-VAIGWQPFSA-N SC/C=C\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)C)[C@]1(C2)C(=O)OCC1=C)C)C InChI=1S/C21H28O6S/c1-12-7-8-15(27-16(23)6-5-9-28)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h5-6,12,15,17-18,28H,2,7-11H2,1,3-4H3/b6-5-/t12-,15-,17+,18+,20+,21+/m0/s1 408.16 BXGC0041889 5,7,2'-Trihydroxy-8,6'-dimethoxyflavone C17H14O7 OBPTWCJIAIXDRP-UHFFFAOYSA-N COc1cccc(c1c1cc(=O)c2c(o1)c(OC)c(cc2O)O)O InChI=1S/C17H14O7/c1-22-12-5-3-4-8(18)15(12)13-7-10(20)14-9(19)6-11(21)16(23-2)17(14)24-13/h3-7,18-19,21H,1-2H3 5,7-dihydroxy-2-(2-hydroxy-6-methoxyphenyl)-8-methoxychromen-4-one 330.07 5322060 BXGC0041890 3,4-Dimethylcyclopent-2-enone C7H10O XSOSLVVAKBKYRV-UHFFFAOYSA-N O=C1C=C(C(C1)C)C InChI=1S/C7H10O/c1-5-3-7(8)4-6(5)2/h3,6H,4H2,1-2H3 3,4-dimethylcyclopent-2-en-1-one 110.07 121710 BXGC0041891 n.a C21H30O3 QDSWHJNTSPBQME-KYPFXXDHSA-N COC(=O)C1=CCC[C@@H]2[C@@]1(C)CC[C@H]([C@]2(C)CCc1cocc1)C InChI=1S/C21H30O3/c1-15-8-11-21(3)17(19(22)23-4)6-5-7-18(21)20(15,2)12-9-16-10-13-24-14-16/h6,10,13-15,18H,5,7-9,11-12H2,1-4H3/t15-,18+,20+,21+/m1/s1 330.22 BXGC0041892 ARDISINONE B C26H34O7 KHZHIDWFRMUMQI-UHFFFAOYSA-N COc1cc(O)c(c(c1)O)C(=O)CCCCCCCCCCc1c(O)cccc1OC(=O)C InChI=1S/C26H34O7/c1-18(27)33-25-15-11-14-21(28)20(25)12-9-7-5-3-4-6-8-10-13-22(29)26-23(30)16-19(32-2)17-24(26)31/h11,14-17,28,30-31H,3-10,12-13H2,1-2H3 [2-[11-(2,6-dihydroxy-4-methoxyphenyl)-11-oxoundecyl]-3-hydroxyphenyl] acetate 458.23 11476642 CHEMBL456301 BXGC0041893 Methyl 8-octadecenoate C19H36O2 KXOOHHMDCDXCBV-VAWYXSNFSA-N CCCCCCCCC/C=C/CCCCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h11-12H,3-10,13-18H2,1-2H3/b12-11+ methyl (E)-octadec-8-enoate 296.27 5364422 BXGC0041894 Questiomycin B C6H7NO CDAWCLOXVUBKRW-UHFFFAOYSA-N Nc1ccccc1O InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 2-aminophenol 109.05 5801 DB01726 2AF CHEMBL28319 BXGC0041895 betulinic acid methyl ester C31H50O3 XNZIMRUZBOZIBC-UHFFFAOYSA-N COC(=O)C12CCC(C2C2C(CC1)(C)C1(C)CCC3C(C1CC2)(C)CCC(C3(C)C)O)C(=C)C InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3 methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate 470.38 423298 BXGC0041896 (2R,3R,4R)-2-(Hydroxymethyl)Pyrrolidine-3,4-Diol C5H11NO3 OQEBIHBLFRADNM-UOWFLXDJSA-N OC[C@H]1NC[C@H]([C@@H]1O)O InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m1/s1 (2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol 133.07 451991 1AB CHEMBL80254 BXGC0041897 n.a C20H32O3 KCXPYNUPXRHIEV-YDIYEOSVSA-N CC(=C)[C@H]1CC(=O)[C@]2([C@H]1CC[C@]1([C@H](C2)[C@@](C)(O)CC[C@@H]1O)C)C InChI=1S/C20H32O3/c1-12(2)13-10-17(22)19(4)11-15-18(3,8-6-14(13)19)16(21)7-9-20(15,5)23/h13-16,21,23H,1,6-11H2,2-5H3/t13-,14+,15+,16+,18+,19-,20+/m1/s1 320.24 BXGC0041898 n.a C14H20O QACWQRGSTMMIFT-CSZBLSLFSA-N O=C/C(=C/C=C/[C@H](/C=C\C=C(C)C)C)/C InChI=1S/C14H20O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h5-11,13H,1-4H3/b8-5-,9-6+,14-10+/t13-/m0/s1 204.15 BXGC0041899 n.a C23H22O7 UMVSOHBRAQTGQI-MQGJPIDWSA-N OCC1=CC(=O)C2=C(C)C[C@@H]([C@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20-,21-,22-/m0/s1 410.14 BXGC0041900 Cytochalasin B C29H37NO5 GBOGMAARMMDZGR-TYHYBEHESA-N C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1)C InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/ 479.27 5311281 5RH CHEMBL411729 BXGC0041901 n.a C32H50O7 JOIOQBOISQEPFW-DVHNYREESA-N COC(=O)[C@@]12CCC(C[C@@H]2C2=CC[C@@H]3[C@@]([C@]2(C[C@@H]1O)C)(C)CC[C@H]1[C@@]3(C)C[C@H]([C@H]([C@@]1(CC)C(=O)O)O)O)(C)C InChI=1S/C32H50O7/c1-8-31(25(36)37)22-11-12-29(5)21(28(22,4)16-20(33)24(31)35)10-9-18-19-15-27(2,3)13-14-32(19,26(38)39-7)23(34)17-30(18,29)6/h9,19-24,33-35H,8,10-17H2,1-7H3,(H,36,37)/t19-,20-,21+,22+,23+,24-,28+,29-,30+,31+,32-/m1/s1 546.36 BXGC0041902 n.a C22H28O7 NWETXFVBSWJDAQ-FDABUNDHSA-N C/C=C(/C(=O)OC/C/1=C\[C@@H](O)[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)\COC(=O)C InChI=1S/C22H28O7/c1-5-17(12-27-15(4)23)22(26)28-11-16-8-6-7-13(2)9-19-20(18(24)10-16)14(3)21(25)29-19/h5,7,10,18-20,24H,3,6,8-9,11-12H2,1-2,4H3/b13-7+,16-10-,17-5+/t18-,19+,20+/m1/s1 404.18 BXGC0041903 Antheraxanthin C40H56O3 OFNSUWBAQRCHAV-WPTYFHNSSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]2(C)C[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35- (1S,3R,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 584.42 45109816 BXGC0041904 Gypenoside LXXIX C42H72O13 YRUYJWYBNXTLOE-FEBSBVFDSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,23-37,43-51H,8,10-21H2,1-7H3/t23?,24?,25-,26-,27?,28?,29?, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]o 784.5 11968551 BXGC0041905 n.a C109H76O70 BZXLEDJTJMQVEQ-WNDGWTFOSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4[C@H](O)O[C@@H]5[C@@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)c(c(c3c3c4C(=O)O[C@@H]2[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@@H]5O[C@H]([C@@H](OC(=O)c InChI=1S/C109H76O70/c110-34-1-21(2-35(111)61(34)124)94(146)173-88-85-51(18-161-98(150)25-9-42(118)65(128)74(137)54(25)55-26(101(153)170-85)10-43(119)66(129)75(55)138)167-107(159)91(88)176-105(157)33-13-46(122)69(132)82(145)84(33)166-50-15-29-58(78(141)72( 2504.24 BXGC0041906 3,4,4a,5,8,9-Hexahydro-3beta-hydroxy-1,4alpha,4aalpha,7-tetramethyl-2H-benzocyclohepten-2-one C15H22O2 FUPXAIKSURJKNB-TUKIKUTGSA-N CC1=CC[C@]2(C(=C(C)C(=O)[C@H]([C@@H]2C)O)CC1)C InChI=1S/C15H22O2/c1-9-5-6-12-10(2)13(16)14(17)11(3)15(12,4)8-7-9/h7,11,14,17H,5-6,8H2,1-4H3/t11-,14-,15+/m0/s1 (3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one 234.16 23425283 BXGC0041907 3alpha,14-Dihydroxybufa-4,20,22-trienolide C24H32O4 OVUOVMIMOCJILI-FEPFIWAXSA-N O[C@@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18-,19+,20-,22+,23-,24+/m1/s1 5-[(3R,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 384.23 101101720 BXGC0041908 Derrisdione A C25H26O6 MYLFVEWNSHYTPO-UHFFFAOYSA-N COc1c(C(=O)C(=O)c2ccc(cc2)O)c(O)c(c2c1C=CC(O2)(C)C)CC=C(C)C InChI=1S/C25H26O6/c1-14(2)6-11-17-21(28)19(22(29)20(27)15-7-9-16(26)10-8-15)24(30-5)18-12-13-25(3,4)31-23(17)18/h6-10,12-13,26,28H,11H2,1-5H3 1-[7-hydroxy-5-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2-(4-hydroxyphenyl)ethane-1,2-dione 422.17 76308776 CHEMBL2270944 BXGC0041909 n.a C13H12OS ASXSXWBTTYQRGL-UHFFFAOYSA-N OCCC#Cc1ccc(s1)C#CC=CC InChI=1S/C13H12OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h2-3,9-10,14H,6,11H2,1H3 216.06 BXGC0041910 n.a C23H24O7 GTFZZWXWNSXLEV-FGZHOGPDSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)ccc2c1[C@@H](O)[C@@H](O2)C(O)(C)C)C InChI=1S/C23H24O7/c1-10(2)5-6-11-12(24)9-15-18(19(11)25)20(26)16-13(29-15)7-8-14-17(16)21(27)22(30-14)23(3,4)28/h5,7-9,21-22,24-25,27-28H,6H2,1-4H3/t21-,22-/m1/s1 412.15 BXGC0041911 (2S)-5-(Diaminomethylideneazaniumyl)-2-(Phenylmethoxycarbonylamino)Pentanoate C14H20N4O4 SJSSFUMSAFMFNM-NSHDSACASA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(OCc1ccccc1)O InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m0/s1 (2S)-5-(diaminomethylideneazaniumyl)-2-(phenylmethoxycarbonylamino)pentanoate 308.15 71055 R40 94463 CHEMBL1423296 BXGC0041912 Heroin C21H23NO5 GVGLGOZIDCSQPN-PVHGPHFFSA-N CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC(=O)C InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate 369.16 5462328 DB01452 CHEMBL459324 BXGC0041913 (1S,2S,4R)-1-(beta-D-Glucopyranosyloxy)-p-mentha-8-ene-2-ol C16H28O7 MHVKRIHLNHCCSQ-XMZSPYBTSA-N OC[C@H]1O[C@@H](O[C@@]2(C)CC[C@H](C[C@@H]2O)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h9-15,17-21H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,14-,15+,16+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S,4R)-2-hydroxy-1-methyl-4-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol 332.18 11099619 BXGC0041914 Mollugogenol F C30H52O3 ZLSHPFYEUAHIBM-QZZQDQJTSA-N O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1[C@@H](CC3)C(O)(C)C)C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C30H52O3/c1-25(2)20-12-16-29(7)21(27(20,5)15-13-23(25)32)9-10-22-28(6)14-11-18(26(3,4)33)24(28)19(31)17-30(22,29)8/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21-,22-,23+,24-,27+,28-,29-,30-/m1/s1 (3R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,9-diol 460.39 101281371 BXGC0041915 n.a C28H44O2 HJWVRQICRBWPME-DULMFAGHSA-N CC(/C=C/[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C InChI=1S/C28H44O2/c1-18(2)7-8-19(3)24-11-12-25-23-10-9-21-17-22(30-20(4)29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-19,22-26H,10-17H2,1-6H3/b8-7+/t19-,22-,23+,24+,25+,26+,27-,28+/m0/s1 412.33 BXGC0041916 2-hexadecen-1-ol C16H32O MIDSQDHRRBSMIZ-CCEZHUSRSA-N CCCCCCCCCCCCC/C=C/CO InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h14-15,17H,2-13,16H2,1H3/b15-14+ (E)-hexadec-2-en-1-ol 240.25 5362706 BXGC0041917 8-O-beta-D-glucopyranosyl-5-hydroxypsoralen C17H16O10 BJMLYEOKHCSNDB-BQHUGBOASA-N OC[C@H]1O[C@@H](Oc2c3occc3c(c3c2oc(=O)cc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H16O10/c18-5-8-11(21)12(22)13(23)17(25-8)27-16-14-7(3-4-24-14)10(20)6-1-2-9(19)26-15(6)16/h1-4,8,11-13,17-18,20-23H,5H2/t8-,11-,12+,13-,17+/m1/s1 4-hydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one 380.07 21574258 CHEMBL479499 BXGC0041918 n.a C28H39BrO8 WXOXKGLRHFVTBW-XDZQAXMYSA-N CC(=O)OC[C@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)C[C@@H](OC(=O)C)[C@H]2[C@]1(COC(=O)C)C2)Br InChI=1S/C28H39BrO8/c1-15(30)34-13-25(29)26(5)8-7-20-19(10-26)22(36-17(3)32)9-24-27(20,6)12-23(37-18(4)33)21-11-28(21,24)14-35-16(2)31/h7,19,21-25H,8-14H2,1-6H3/t19-,21+,22-,23-,24+,25-,26+,27+,28-/m1/s1 582.18 BXGC0041919 7-O-Beta-D-Glucopyranoside C22H22O11 GAMYVSCDDLXAQW-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 462.12 11294177 CHEMBL486391 BXGC0041920 Cyclopiloselloidone C18H22O3 DUPPHCJMEGRLRP-UHFFFAOYSA-N CC(CC(=O)c1cc(cc2c1OC(C)(C)C=C2)C(=O)C)C InChI=1S/C18H22O3/c1-11(2)8-16(20)15-10-14(12(3)19)9-13-6-7-18(4,5)21-17(13)15/h6-7,9-11H,8H2,1-5H3 1-(6-acetyl-2,2-dimethylchromen-8-yl)-3-methylbutan-1-one 286.16 5316266 BXGC0041921 Puerarin4'-O-glucoside C27H30O14 GZFMKWZQYRIRBD-WIQAIWCDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O14/c28-7-15-19(32)21(34)23(36)26(40-15)17-14(30)6-5-12-18(31)13(9-38-25(12)17)10-1-3-11(4-2-10)39-27-24(37)22(35)20(33)16(8-29)41-27/h1-6,9,15-16,19-24,26-30,32-37H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1 7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 578.16 101259161 BXGC0041922 2-(4-Methoxyphenyl)-4-oxo-5-hydroxy-4H-1-benzopyran-7-yl 2-O-(2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C40H52O24 CHKISICUUFEQQP-WCKBVOABSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C40H52O24/c1-13-25(45)29(49)33(53)37(57-13)56-12-23-28(48)32(52)35(64-40-36(31(51)27(47)22(11-42)61-40)63-38-34(54)30(50)26(46)21(10-41)60-38)39(62-23)58-16-7-17(43)24-18(44)9-19(59-20(24)8-16)14-3-5-15(55-2)6-4-14/h3-9,13,21-23,25-43,45-54H,10-1 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydrox 916.28 71718288 CHEMBL2336740 BXGC0041923 4-[(R)-2,6,6-Trimethyl-4-oxo-2-cyclohexenyl]-3-butene-2-one C13H18O2 MLYOGKJJENFVJN-FYJFLYSWSA-N CC(=O)/C=C/[C@H]1C(=CC(=O)CC1(C)C)C InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3/b6-5+/t12-/m0/s1 206.13 13146048 CHEMBL458254 BXGC0041924 n.a C20H19NO5 BFGJIAMKSZELHB-VQTJNVASSA-N CN1Cc2c3OCOc3ccc2[C@@]2([C@@H]1c1cc3OCOc3cc1CO2)C InChI=1S/C20H19NO5/c1-20-14-3-4-15-18(25-10-22-15)13(14)7-21(2)19(20)12-6-17-16(23-9-24-17)5-11(12)8-26-20/h3-6,19H,7-10H2,1-2H3/t19-,20+/m0/s1 353.13 BXGC0041925 O-acetylcamptothecin C22H18N2O5 ASVIEXKOXDCZDF-QFIPXVFZSA-N CC[C@@]1(OC(=O)C)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O InChI=1S/C22H18N2O5/c1-3-22(29-12(2)25)16-9-18-19-14(8-13-6-4-5-7-17(13)23-19)10-24(18)20(26)15(16)11-28-21(22)27/h4-9H,3,10-11H2,1-2H3/t22-/m0/s1 390.12 9886692 CHEMBL430750 BXGC0041926 salvianolic acid B C36H30O16 SNKFFCBZYFGCQN-VMMVQYFTSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)OC(C(=O)O)Cc1ccc(c(c1)O)O)C(O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28?,31 (2R)-2-[(E)-3-[(3S)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 45358152 BXGC0041927 Maytenoic Acid C30H48O3 WHWHDGKOSUKYOV-GDXNDQEESA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1 (2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid 456.36 169521 50242229 CHEMBL458132 BXGC0041928 2-METHYLHEXADECANE C17H36 FNWWOHKUXFTKGN-UHFFFAOYSA-N CCCCCCCCCCCCCCC(C)C InChI=1S/C17H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h17H,4-16H2,1-3H3 2-methylhexadecane 240.28 15266 BXGC0041929 denudatine C22H33NO2 OVXLNQAYPUEDSI-ZBNNHZLTSA-N CCN1C[C@]2(C)CCC[C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@H](CC1)C(=C)[C@H]2O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18?,19-,20+,21+,22+/m1/s1 343.25 24721564 BXGC0041930 Naamine F C20H23N3O3 YZPLNSCOENIBGH-UHFFFAOYSA-N COc1ccc(cc1)Cc1[nH]c(=N)n(c1Cc1ccc(c(c1)OC)O)C InChI=1S/C20H23N3O3/c1-23-17(11-14-6-9-18(24)19(12-14)26-3)16(22-20(23)21)10-13-4-7-15(25-2)8-5-13/h4-9,12,24H,10-11H2,1-3H3,(H2,21,22) 4-[[2-amino-5-[(4-methoxyphenyl)methyl]-3-methylimidazol-4-yl]methyl]-2-methoxyphenol 353.17 21578946 BXGC0041931 n.a C22H34O5 XUAJWQKIERIVIK-APLIQRHDSA-N CC(=O)OC[C@]1(C)CCC[C@@H]2C1=CC(=O)[C@@H]([C@@]2(C)CC[C@H](CC(=O)O)C)C InChI=1S/C22H34O5/c1-14(11-20(25)26)8-10-22(5)15(2)19(24)12-18-17(22)7-6-9-21(18,4)13-27-16(3)23/h12,14-15,17H,6-11,13H2,1-5H3,(H,25,26)/t14-,15+,17-,21+,22-/m1/s1 378.24 BXGC0041932 3B-Hydroxy-23-Oxo-30-Noroleana-12,20(29)-Diene-28-Oic Acid 3-O-Beta-D-Glucuronopyranosyl-28-O-Beta-D-Glucopyranoside C41H60O15 ZUZICJRUDMZHKC-GUZNCPQZSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C)C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)C=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H60O15/c1-19-8-13-41(36(52)56-34-30(48)27(45)26(44)22(17-42)53-34)15-14-39(4)20(21(41)16-19)6-7-24-37(2)11-10-25(38(3,18-43)23(37)9-12-40(24,39)5)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h6,18,21-32,34-35,42,44-49H,1,7-17H2,2-5H3,(H,50,51)/t2 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4, 792.39 70694509 CHEMBL2043375 BXGC0041933 epi-zanthomuurolanine C37H45NO5 RDACIPRKFVDYFL-YZKIYFLTSA-N CO[C@@]1(C)CC[C@H]([C@H]2[C@@H]1CCC(=C2)C[C@H]1c2c(OC)c(OC)ccc2c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29-,30-,37-/m0/s1 (13S)-13-[[(4aS,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 583.33 44567549 CHEMBL446331 BXGC0041934 Acetoxyvalerenic Acid C17H24O4 VBBXZFLAYWAXSK-RONQOHQESA-N CC(=O)O[C@H]1CC(=C2[C@H]1[C@H](C)CC[C@H]2/C=C(/C(=O)O)\C)C InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13+,14+,16+/m1/s1 (E)-3-[(1S,4S,7R,7aR)-1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid 292.17 91864465 BXGC0041935 Piperolactam A C16H11NO3 KBGNBPGXVKPRQI-UHFFFAOYSA-N COc1cc2C(=Nc3c2c(c1O)c1ccccc1c3)O InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19) 265.07 3081016 CHEMBL387864 BXGC0041936 Falcarindiol C17H24O2 QWCNQXNAFCBLLV-KJGFWLTQSA-N CCCCCCC/C=C\[C@@H](C#CC#CC(C=C)O)O InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16?,17-/m0/s1 (8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol 260.18 46887429 CHEMBL1094112 BXGC0041937 n.a C6H8S OYDIECGUBNPZFY-ZCFIWIBFSA-N C[C@H]1SC=CC=C1 InChI=1S/C6H8S/c1-6-4-2-3-5-7-6/h2-6H,1H3/t6-/m1/s1 112.03 BXGC0041938 Gyrocarpine C37H40N2O6 VXPVPAHQYCJDTP-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)O)C InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 608.29 9938773 85442 CHEMBL463946 BXGC0041939 5beta-stigmastane C29H52 GKBHKNPLNHLYHT-LKHYOGBDSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)C InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene 400.41 6857529 BXGC0041940 n.a C13H22O4 SUNFUEXEDPIITD-OXUQDNMASA-N CCC[C@@H]([C@H](/C=C\C[C@@H]1OC(=O)C[C@H]1C)O)O InChI=1S/C13H22O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h4,6,9-12,14-15H,3,5,7-8H2,1-2H3/b6-4-/t9-,10+,11+,12+/m1/s1 242.15 BXGC0041941 2-furoic acid C5H4O3 SMNDYUVBFMFKNZ-UHFFFAOYSA-M [O-]C(=O)c1ccco1 InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1 furan-2-carboxylate 111.01 5460151 BXGC0041942 Amabiline C16H19NO4 DLYIURZCCWSUKD-MPESAESLSA-N O[C@@H]1CC[C@@H]2[C@]3([C@@H]1O)CCN2Cc1c3cc2OCOc2c1 InChI=1S/C16H19NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h5-6,11,14-15,18-19H,1-4,7-8H2/t11-,14-,15-,16+/m1/s1 289.13 399199 CHEMBL456315 BXGC0041943 n.a C20H22O7 BMVJFNLJSZHNNS-UUCNAOPUSA-N C/C=C(\C(=O)O[C@@H]1C[C@]2(C)OC(=CC2=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20+/m1/s1 374.14 BXGC0041944 delrin C6H10O4 ACKALUBLCWJVNB-UHFFFAOYSA-N CC(OC(=O)C)OC(=O)C InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3 1-acetyloxyethyl acetate 146.06 222536 CHEMBL3187663 BXGC0041945 gibberelline C19H22O6 IXORZMNAPKEEDV-OHSBXDGMSA-N OC(=O)[C@H]1C2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@]2(C)C(=O)O3)O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13?,16+,17+,18+,19-/m1/s1 346.14 44575418 CHEMBL513241 BXGC0041946 hypoglycin C7H11NO2 OOJZCXFXPZGUBJ-WDSKDSINSA-N N[C@H](C(=O)O)C[C@@H]1CC1=C InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6-/m0/s1 (2S)-2-azaniumyl-3-[(1S)-2-methylidenecyclopropyl]propanoate 141.08 441451 BXGC0041947 n.a C40H60O12 PNHDWCKYXTWGLA-DLLMEPKDSA-N C[C@H](CO[C@@H]1OC[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)CC[C@H]([C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)(O)C)OC(=O)C InChI=1S/C40H60O12/c1-22(20-47-37-36(52-26(5)44)35(51-25(4)43)32(21-48-37)49-23(2)41)9-14-34(50-24(3)42)40(8,46)33-13-12-30-29-11-10-27-19-28(45)15-17-38(27,6)31(29)16-18-39(30,33)7/h19,22,29-37,46H,9-18,20-21H2,1-8H3/t22-,29-,30-,31-,32+,33-,34+,35+,36-, 732.41 BXGC0041948 Thaipetaline C20H23NO5 MAGPJVVGBCSWPF-HNNXBMFYSA-N COc1cc2[C@@H]3Cc4ccc(c(c4CN3CCc2c(c1OC)O)OC)O InChI=1S/C20H23NO5/c1-24-17-9-13-12(18(23)20(17)26-3)6-7-21-10-14-11(8-15(13)21)4-5-16(22)19(14)25-2/h4-5,9,15,22-23H,6-8,10H2,1-3H3/t15-/m0/s1 (13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-4,10-diol 357.16 15377962 BXGC0041949 n.a C42H72O13 YRUYJWYBNXTLOE-FTQGTFEVSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,23-37,43-51H,8,10-21H2,1-7H3/t23-,24+,25-,26-,27-,28-,29+, 784.5 BXGC0041950 Sec-O-Glucosylha Maudol C21H26O10 QVUPQEXKTXSMKX-IWUPOPMTSA-N OC[C@@H]1O[C@H](O[C@H]2Cc3c(OC2(C)C)cc2c(c3O)c(=O)cc(o2)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14-,17-,18+,19-,20+/m0/s1 (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one 438.15 70688523 CHEMBL2059295 BXGC0041951 Pterolinus A C17H16O5 ZQLLSZOQHBGUJG-UHFFFAOYSA-N COc1ccc(cc1O)c1c(C)oc2c1cc(O)c(c2)OC InChI=1S/C17H16O5/c1-9-17(10-4-5-14(20-2)12(18)6-10)11-7-13(19)16(21-3)8-15(11)22-9/h4-8,18-19H,1-3H3 3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2-methyl-1-benzofuran-5-ol 300.1 53262810 CHEMBL1801598 BXGC0041952 (2E,4E)-1-[(1,2,3,4-Tetrahydropyridin)-1-yl]-2,4-undecadiene-8,10-diyn-1-one C16H17NO OGBLCPGFTJJOTG-AWGJLQHSSA-N C#CC#CCC/C=C/C=C/C(=O)N1CCCC=C1 InChI=1S/C16H17NO/c1-2-3-4-5-6-7-8-10-13-16(18)17-14-11-9-12-15-17/h1,7-8,10-11,13-14H,5-6,9,12,15H2/b8-7+,13-10+ (2E,4E)-1-(3,4-dihydro-2H-pyridin-1-yl)undeca-2,4-dien-8,10-diyn-1-one 239.13 14427416 BXGC0041953 Euscaphic Acid D C30H46O5 FJBWUBWZSSBDEN-CTCWFQGOSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2C=C[C@@]23[C@]1(CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)C2)C InChI=1S/C30H46O5/c1-17-7-11-28(23(33)34)13-14-30-16-29(30,22(28)27(17,6)35)12-9-20-25(4)15-18(31)21(32)24(2,3)19(25)8-10-26(20,30)5/h9,12,17-22,31-32,35H,7-8,10-11,13-16H2,1-6H3,(H,33,34)/t17-,18-,19+,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1 486.33 49831543 CHEMBL1270451 BXGC0041954 Meratin C27H30O17 FDRQPMVGJOQVTL-JGVBUXILSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18+,20+,21+,22-,23-,26-,27+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 626.15 10282712 BXGC0041955 n.a C68H50O44 PFUDAMHTVMSQNA-WXZXAZFGSA-N OC[C@H]1O[C@H]2OC(=O)c3cc(O)c(c(c3)Oc3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H](OC(=O)c4cc(c(Oc5c(C(=O)O[C@@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)c(O)c4)O)O[C@H]1[C@H]([C@@H]3OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC1)cc(c(c2O)O)O)O)O InChI=1S/C68H50O44/c69-13-35-46(88)55(107-59(93)15-1-23(70)39(81)24(71)2-15)57-67(103-35)112-62(96)18-5-27(74)41(83)34(8-18)102-51-21(11-30(77)44(86)49(51)91)65(99)110-58-56(108-60(94)16-3-25(72)40(82)26(73)4-16)54-36(14-101-63(97)19-9-28(75)42(84)47(89)3 1570.17 16143849 CHEMBL2375774 BXGC0041956 n.a C19H20O7 VMKRQTKNZYSPSG-APSGNOSNSA-N CO[C@H](/C(=C\Cc1ccc(cc1O)O)/C(=O)O)Cc1ccc(cc1O)O InChI=1S/C19H20O7/c1-26-18(8-12-3-6-14(21)10-17(12)23)15(19(24)25)7-4-11-2-5-13(20)9-16(11)22/h2-3,5-7,9-10,18,20-23H,4,8H2,1H3,(H,24,25)/b15-7+/t18-/m0/s1 360.12 BXGC0041957 Scopanolal C27H36O4 IQFDAOLIRBRVJU-BRNZMSAPSA-N O=C/C=C(/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)CO)OC(=O)c1ccccc1)\C InChI=1S/C27H36O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,16,22-24,29H,2,8,11-12,14-15,17-18H2,1,3-4H3/b19-13+/t22-,23-,24+,26+,27-/m1/s1 [(1R,4R,4aR,8R,8aR)-8-(hydroxymethyl)-4a,8-dimethyl-3-methylidene-4-[(E)-3-methyl-5-oxopent-3-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate 424.26 11026267 BXGC0041958 Eriodictyol-6-glucoside C21H22O11 FNJRUYGFVNGXTL-JVVVWQBKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2/t12-,14+,17+,19-,20+,21-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 450.12 102370911 BXGC0041959 (5beta)-12-Methoxyabieta-6,8,11,13-tetrene C21H30O NCPDWQQTBMASKJ-TZIWHRDSSA-N COc1cc2c(cc1C(C)C)C=C[C@H]1[C@]2(C)CCCC1(C)C InChI=1S/C21H30O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h8-9,12-14,19H,7,10-11H2,1-6H3/t19-,21-/m1/s1 (4aS,10aR)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene 298.23 44423638 CHEMBL226234 BXGC0041960 n.a C29H36O15 HCPRGPVRLFRENV-ZRGMOMPTSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)OC(=O)C=Cc1ccc(c(c1)O)O)O InChI=1S/C29H36O15/c1-13-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)24(38)29(41-13)44-27-22(36)20(12-30)42-28(25(27)39)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/t13-,20-,22+,23-,24-,25-,26+,27+,28-,29-/m1/s1 624.21 BXGC0041961 n.a C31H50O3 FCQSIIVNJCMJLB-GQJQNEGCSA-N C=C([C@@H](C(=O)O)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/t20-,21+,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1 470.38 BXGC0041962 secologanin C17H24O10 CSKKDSFETGLMSB-NRZPKYKESA-N O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 388.14 161276 SCG CHEMBL1235867 BXGC0041963 Marrubiin C20H28O4 HQLLRHCTVDVUJB-CMAZPZDOSA-N C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@@H]2[C@]([C@@]1(O)CCc1cocc1)(C)CCC3)C InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16-,18+,19+,20-/m1/s1 332.2 7061245 BXGC0041964 chinenoside II C49H78O22 ALMJXWPCHVBUTP-IPQNAOPGSA-N OC[C@H]1O[C@@H](OC[C@@H](CCC2=C(C)[C@H]3[C@@H](O2)C[C@@H]2[C@]3(C)CC[C@H]3[C@H]2CC(=O)[C@@H]2[C@]3(C)CC[C@@H](C2)O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H78O22/c1-19(15-63-45-41(61)37(57)36(56)31(14-50)69-45)5-6-29-20(2)33-30(68-29)13-24-22-12-26(51)25-11-21(7-9-48(25,3)23(22)8-10-49(24,33)4)67-47-42(62)38(58)43(71-46-40(60)35(55)28(53)17-65-46)32(70-47)18-66-44-39(59)34(54)27(52)16-64-44/h19, 1018.5 101687168 BXGC0041965 Denudatine C22H33NO2 OVXLNQAYPUEDSI-HPCKCFBZSA-N CCN1C[C@]2(C)CCC[C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@@H](CC1)C(=C)[C@H]2O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14-,15+,16-,17+,18?,19+,20-,21-,22-/m0/s1 343.25 11110680 BXGC0041966 isoguanine C5H5N5O DRAVOWXCEBXPTN-UHFFFAOYSA-N Oc1nc(N)c2c([nH]1)ncn2 InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) 6-amino-1,7-dihydropurin-2-one 151.05 76900 IGA CHEMBL506639 BXGC0041967 n.a C30H28O8 JVKOXHQANIQJHE-SSEXGKCCSA-N COc1cc(OC)c2c(c1)c(c1ccc3c(c1O)c(O)c1c(c3)C[C@@](CC1=O)(C)O)c(c(c2O)C(=O)C)C InChI=1S/C30H28O8/c1-13-22(14(2)31)28(34)26-19(9-17(37-4)10-21(26)38-5)23(13)18-7-6-15-8-16-11-30(3,36)12-20(32)24(16)29(35)25(15)27(18)33/h6-10,33-36H,11-12H2,1-5H3/t30-/m1/s1 516.18 BXGC0041968 TaxumairolR C37H44O15 XUMIEQQAVQWNBJ-CCCKHRJYSA-N CC(=O)O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@]1(C)CO3)O)C)COC(=O)c1ccccc1 InChI=1S/C37H44O15/c1-18-26(48-19(2)38)15-28(49-20(3)39)36(17-46-33(44)24-12-10-9-11-13-24)29(18)30(50-21(4)40)25-14-27(43)35(8)37(45,34(25,7)16-47-35)32(52-23(6)42)31(36)51-22(5)41/h9-13,25-26,28-32,45H,1,14-17H2,2-8H3/t25-,26-,28-,29-,30+,31-,32-,34-,35 728.27 21593833 BXGC0041969 zarzissine C5H5N5 BUYBPEINWQQOFV-UHFFFAOYSA-N N=c1[nH]c2c([nH]1)cnnc2 InChI=1S/C5H5N5/c6-5-9-3-1-7-8-2-4(3)10-5/h1-2H,(H3,6,9,10) 1H-imidazo[4,5-d]pyridazin-2-amine 135.05 6400641 BXGC0041970 Alopecurone C C34H30O8 OEYSIPNWFNKKRF-ALKXEMMNSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)O)c1ccc(cc1)O)C InChI=1S/C34H30O8/c1-17(2)3-12-25-33-29(26(39)16-27(41-33)18-4-8-21(35)9-5-18)31(40)30-28(20-13-23(37)15-24(38)14-20)32(42-34(25)30)19-6-10-22(36)11-7-19/h3-11,13-15,27-28,32,35-38,40H,12,16H2,1-2H3/t27-,28-,32+/m0/s1 566.19 101915835 CHEMBL3600406 BXGC0041971 Kushenol F C25H28O6 SUPRHWQIFJRUCQ-UHFFFAOYSA-N CC(=CCC(C(=C)C)Cc1c(O)cc2c(c1O)C(=O)CC(O2)c1ccc(cc1O)O)C InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-23-24(25(18)30)21(29)12-22(31-23)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,22,26-28,30H,3,6,9,12H2,1-2,4H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 424.19 10455036 BXGC0041972 2',4'-Dimethoxy-4-hydroxychalcone C17H16O4 ATHWOBRNXTYZEM-BJMVGYQFSA-N COc1cc(OC)ccc1C(=O)/C=C/c1ccc(cc1)O InChI=1S/C17H16O4/c1-20-14-8-9-15(17(11-14)21-2)16(19)10-5-12-3-6-13(18)7-4-12/h3-11,18H,1-2H3/b10-5+ 284.1 6171845 CHEMBL1774612 BXGC0041973 Delsemine A C37H53N3O10 NXAZXMKMGPWXII-MROJAXEHSA-N COC1C2[C@]3(CCC(C42C([C@]1(O)[C@@]1(O)C[C@@H](C2CC4C1C2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N=C(C(CC(=N)O)C)O InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-31(42)19(2)14-26(38)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,41)(H,39,42 699.37 24893685 BXGC0041974 Cimicifugenol C30H48O QQEBZBZJWRBJTK-LWMHBJGISA-N CC(=CCC[C@H](C1=CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,13,21,23-25,31H,8,10-12,14-19H2,1-7H3/t21-,23+,24+,25+,27-,28+,29-,30+/m1/s1 424.37 44423584 CHEMBL226240 BXGC0041975 Bacopaside N2 C42H68O14 DQBAJFFGCXINLY-ZGAWJQKFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)[C@@H](CO2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C42H68O14/c1-20(2)14-21-17-51-42-18-41(19-52-42)22(34(42)40(21,7)50)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,41)6)55-36-32(49)33(29(46)24(16-44)54-36)56-35-31(48)30(47)28(45)23(15-43)53-35/h14,21-36,43-50H,8-13,15-19H2,1-7H3/t21-,22-,23-,24- 796.46 21574494 BXGC0041976 anthragallol 2-methyl ether C15H10O5 JHNIAAKMKICMPB-UHFFFAOYSA-N COc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H10O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h2-6,16,19H,1H3 1,3-dihydroxy-2-methoxyanthracene-9,10-dione 270.05 146101 CHEMBL227588 BXGC0041977 bianfugenine C20H17NO5 OOWSNEKQIRVGCG-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c3c2nccc3c(c(c1OC)OC)OC InChI=1S/C20H17NO5/c1-23-10-5-6-11-13(9-10)17(22)15-14-12(7-8-21-16(11)14)18(24-2)20(26-4)19(15)25-3/h5-9H,1-4H3 351.11 137399 CHEMBL4214251 BXGC0041978 n.a C61H100O29S QZVKPASPWJTIFS-DTJMMEDASA-M OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@]3([C@@]2(C)CC[C@@H]3[C@]([C@H](OC(=O)C)CC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@ InChI=1S/C61H100O29S/c1-26(2)12-15-38(82-28(4)64)61(10,74)36-17-21-59(8)30-13-14-35-57(5,6)37(18-19-58(35,7)29(30)16-20-60(36,59)9)85-55-50(42(69)34(25-80-55)90-91(75,76)77)89-56-51(88-52-43(70)39(66)31(65)24-79-52)44(71)47(27(3)81-56)86-54-46(73)49(41(68 1327.6 BXGC0041979 5,7,4'-Trihydroxyflavone-3-yl 2-O-(alpha-L-rhamnopyranosyl)-6-O-[2-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-alpha-L-rhamnopyranosyl]-beta-D-galactopyranoside C43H48O22 OYMFGCWYYJYUKC-VYEJHIHYSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(cc4)O)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)O)C)ccc1O InChI=1S/C43H48O22/c1-16-29(49)33(53)36(56)41(59-16)65-40-35(55)31(51)26(15-58-42-39(34(54)30(50)17(2)60-42)63-27(48)11-5-18-4-10-22(46)24(12-18)57-3)62-43(40)64-38-32(52)28-23(47)13-21(45)14-25(28)61-37(38)19-6-8-20(44)9-7-19/h4-14,16-17,26,29-31,33-36,3 [(2R,3R,4R,5R,6S)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl) 916.26 101781229 BXGC0041980 gymnasterkoreaside B C21H30O11 DUYBDGOVGTYZNZ-DOOOCGFBSA-N C/C=C/C#CC#C[C@@H](CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C21H30O11/c1-2-3-4-5-6-7-13(23)8-9-29-19-17(26)16(25)15(24)14(32-19)10-30-20-18(27)21(28,11-22)12-31-20/h2-3,13-20,22-28H,8-12H2,1H3/b3-2+/t13-,14+,15+,16-,17+,18-,19+,20+,21+/m0/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3R)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol 458.18 11091753 BXGC0041981 n.a C15H20O3 VPOHGVWBUPKXAL-QMPIGLIWSA-N O[C@H]1CC(=C)[C@@H]2[C@@](C1)(C)C[C@H]1C(=C(C(=O)O1)C)C2 InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10,12-13,16H,1,4-7H2,2-3H3/t10-,12+,13-,15+/m0/s1 248.14 BXGC0041982 Strobopinin C16H14O4 INBPQAJYHSJVRY-ZDUSSCGKSA-N O=C1C[C@H](Oc2c1c(O)c(c(c2)O)C)c1ccccc1 InChI=1S/C16H14O4/c1-9-11(17)7-14-15(16(9)19)12(18)8-13(20-14)10-5-3-2-4-6-10/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1 (2S)-5,7-dihydroxy-6-methyl-2-phenyl-2,3-dihydrochromen-4-one 270.09 442520 CHEMBL227611 BXGC0041983 Genkwanine J C37H52O11 RAPRQAJGDAZICI-UMYSLSSFSA-N CCCCC/C=C/C=C/C(=O)OC[C@@]1(O)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@](O)(C[C@H]([C@@]2([C@H]2[C@@]([C@@H]1O)(O)[C@@H](O)[C@H](C2)C)O)C)C(=C)C InChI=1S/C37H52O11/c1-6-7-8-9-10-11-15-18-27(38)47-21-35(44)30(40)28-31(48-32(41)25-16-13-12-14-17-25)34(43,22(2)3)20-24(5)36(28,45)26-19-23(4)29(39)37(26,46)33(35)42/h10-18,23-24,26,28-31,33,39-40,42-46H,2,6-9,19-21H2,1,3-5H3/b11-10+,18-15+/t23-,24+,26-, [(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-5-[[(2E,4E)-deca-2,4-dienoyl]oxymethyl]-3,3a,4,5,6,8,10a-heptahydroxy-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate 672.35 73350392 CHEMBL2376826 BXGC0041984 Yunngnnoside B C20H24O10 SNDKCNISROFTJM-JWITYTELSA-N OC[C@H]1O[C@@H](OCC([C@H]2Oc3c(C2)c2oc(=O)ccc2cc3)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O10/c1-20(26,8-27-19-17(25)16(24)15(23)12(7-21)29-19)13-6-10-11(28-13)4-2-9-3-5-14(22)30-18(9)10/h2-5,12-13,15-17,19,21,23-26H,6-8H2,1H3/t12-,13+,15-,16+,17-,19-,20?/m1/s1 (8S)-8-[2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one 424.14 11189431 BXGC0041985 thiarubrine A C13H8S2 XZHCLKKXXPKULI-UHFFFAOYSA-N CC#CC1=CC=C(SS1)C#CC#CC=C InChI=1S/C13H8S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,10-11H,1H2,2H3 3-hex-5-en-1,3-diynyl-6-prop-1-ynyldithiine 228.01 72386 BXGC0041986 n.a C20H18O12 SBEOEJNITMVWLK-RCLLNVAKSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15-,17+,20+/m1/s1 450.08 BXGC0041987 Naginata ketone C10H12O2 XWFVDCOWPBJQFH-UHFFFAOYSA-N CC(=CC(=O)c1occc1C)C InChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one 164.08 564412 BXGC0041988 MEGxp0_001522 C22H26O5 DCKUODDYBYSEKX-WQRHYEAKSA-N CC(=O)OC/C(=C\COc1cc(=O)oc2c1c(C)ccc2)/CCC=C(C)C InChI=1S/C22H26O5/c1-15(2)7-5-9-18(14-26-17(4)23)11-12-25-20-13-21(24)27-19-10-6-8-16(3)22(19)20/h6-8,10-11,13H,5,9,12,14H2,1-4H3/b18-11- [(2Z)-6-methyl-2-[2-(5-methyl-2-oxochromen-4-yl)oxyethylidene]hept-5-enyl] acetate 370.18 23786283 BXGC0041989 3-Methoxy-cuminyl isobutyrate C15H22O3 JVOZDVTWETUPPI-UHFFFAOYSA-N COc1cc(COC(=O)C(C)C)ccc1C(C)C InChI=1S/C15H22O3/c1-10(2)13-7-6-12(8-14(13)17-5)9-18-15(16)11(3)4/h6-8,10-11H,9H2,1-5H3 (3-methoxy-4-propan-2-ylphenyl)methyl 2-methylpropanoate 250.16 91751362 BXGC0041990 Cinobufagin-3-hemisuccinat C30H38O9 GFKJGXMLXPRSOS-PZEZGBRNSA-N O=C(O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)CCC(=O)O InChI=1S/C30H38O9/c1-16(31)37-26-25(17-4-8-23(34)36-15-17)29(3)13-11-20-21(30(29)27(26)39-30)6-5-18-14-19(10-12-28(18,20)2)38-24(35)9-7-22(32)33/h4,8,15,18-21,25-27H,5-7,9-14H2,1-3H3,(H,32,33)/t18-,19+,20+,21-,25+,26-,27-,28+,29-,30-/m1/s1 542.25 11969464 CHEMBL2069015 BXGC0041991 10-Deacetyl-10-oxo-7-epitaxuyunnanine A C44H53NO13 LRZMCWPHMHOWNG-GQAMTXKVSA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]([C@]3(C(=O)C(=O)C(=C1C)C2(C)C)C)O)OC(=O)C)O)c1ccccc1)O InChI=1S/C44H53NO13/c1-7-8-11-20-31(48)45-33(26-16-12-9-13-17-26)35(50)40(53)56-28-22-44(54)38(57-39(52)27-18-14-10-15-19-27)36-42(6,37(51)34(49)32(24(28)2)41(44,4)5)29(47)21-30-43(36,23-55-30)58-25(3)46/h9-10,12-19,28-30,33,35-36,38,47,50,54H,7-8,11,20-2 803.35 10417907 BXGC0041992 (Z)-6-heneicosen-11-one C21H40O YLNMHCDVFVPONQ-QBFSEMIESA-N CCCCCCCCCCC(=O)CCC/C=C\CCCCC InChI=1S/C21H40O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-20H2,1-2H3/b13-11- (Z)-henicos-6-en-11-one 308.31 5364717 BXGC0041993 Scoparin C22H22O11 YXHFXGHAELQJGK-UHFFFAOYSA-N OCC1OC(C(C(C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 462.12 5383409 BXGC0041994 nothofagin C21H24O10 VZBPTZZTCBNBOZ-VJXVFPJBSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)CCc1ccc(cc1)O)O InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one 436.14 21722188 CHEMBL4082869 BXGC0041995 Daphnin C15H16O9 HOIXTKAYCMNVMY-VRXDIANNSA-N OC[C@H]1OC(Oc2ccc3c(c2O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15?/m1/s1 8-hydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 340.08 10315179 BXGC0041996 n.a C30H26O13 VZYBBNWLNANBBV-OFIXFZTASA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O13/c31-12-1-2-13-21(7-12)43-30(11-5-18(35)27(40)19(36)6-11)28(41)23(13)24-15(32)9-22-14(25(24)38)8-20(37)29(42-22)10-3-16(33)26(39)17(34)4-10/h1-7,9,20,23,28-41H,8H2/t20-,23+,28+,29-,30-/m1/s1 (2R,3R)-6-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 594.14 101995292 BXGC0041997 Dehydrodicentrine C20H19NO4 HIZKFQOZVOUKDP-UHFFFAOYSA-N COc1cc2c(cc1OC)cc1c3c2c2OCOc2cc3CCN1C InChI=1S/C20H19NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3 337.13 3084326 CHEMBL456942 BXGC0041998 Kadcoccilactone B C29H42O7 UCYIJPSZTKEWLZ-CAQIMXKKSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@@]1(O)CC[C@]4([C@]([C@@H]1CC[C@H]3C(O2)(C)C)(O)CC[C@H]4[C@@H]([C@@H]1CC=C(C(=O)O1)C)C)C InChI=1S/C29H42O7/c1-16-6-7-19(34-24(16)31)17(2)18-10-11-29(33)21-9-8-20-25(3,4)35-22-14-23(30)36-28(20,22)15-27(21,32)13-12-26(18,29)5/h6,17-22,32-33H,7-15H2,1-5H3/t17-,18-,19-,20-,21+,22+,26+,27-,28+,29-/m0/s1 502.29 24970757 CHEMBL450996 BXGC0041999 ginsenoside Rk1 C42H70O12 KWDWBAISZWOAHD-MHOSXIPRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(=C)CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10,23-38,43-50H,3,9,11-20H2,1-2,4-8H3/t23-,24-,25-,26-,27+,28-, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]o 766.49 11499198 CHEMBL251235 BXGC0042000 Lacinilene C Methyl Ether C16H20O3 VMEKKHYIQYOLHA-MRXNPFEDSA-N COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1 (1R)-1-hydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one 260.14 108125 CHEMBL2206801 BXGC0042001 3-Cyclohexen-1-one C6H8O VNLZLLDMKRKVEX-UHFFFAOYSA-N O=C1CCC=CC1 InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2 cyclohex-3-en-1-one 96.06 77727 BXGC0042002 n.a C17H22O RBJCZCSTKCAHJC-WMLDXEAASA-N C[C@H]1C(=C)CC[C@@]1(C)c1ccc(cc1)CC(=O)C InChI=1S/C17H22O/c1-12-9-10-17(4,14(12)3)16-7-5-15(6-8-16)11-13(2)18/h5-8,14H,1,9-11H2,2-4H3/t14-,17+/m0/s1 242.17 BXGC0042003 n.a C17H22O5 QEVHLUKQJLJTFL-GGSLXBGOSA-N CC(=O)OC/C/1=C\[C@@H](O)[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-14(19)16-11(2)17(20)22-15(16)7-10/h5,8,14-16,19H,2,4,6-7,9H2,1,3H3/b10-5+,13-8-/t14-,15+,16+/m1/s1 306.15 BXGC0042004 Milletenone C18H16O6 MFEZQKKSZCXUBX-ZROIWOOFSA-N COc1ccc(c(c1)OC)C(=O)/C=C(/c1ccc2c(c1)OCO2)\O InChI=1S/C18H16O6/c1-21-12-4-5-13(17(8-12)22-2)15(20)9-14(19)11-3-6-16-18(7-11)24-10-23-16/h3-9,19H,10H2,1-2H3/b14-9- (Z)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-hydroxyprop-2-en-1-one 328.09 42607652 BXGC0042005 n.a C19H18O9 WARHVXWFMMHDLD-UHFFFAOYSA-N COc1cc(O)c(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC InChI=1S/C19H18O9/c1-24-13-6-9(20)8(5-10(13)21)12-7-11(22)14-15(23)17(25-2)19(27-4)18(26-3)16(14)28-12/h5-7,20-21,23H,1-4H3 390.1 BXGC0042006 (2R)-2alpha-(3,5-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3beta,5,7-triol C15H14O6 MKXNQWPXEHIMRX-DZGCQCFKSA-N Oc1cc(O)cc(c1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O)O InChI=1S/C15H14O6/c16-8-1-7(2-9(17)3-8)15-13(20)6-11-12(19)4-10(18)5-14(11)21-15/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 (2R,3S)-2-(3,5-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 290.08 92468387 BXGC0042007 Puqietinone C28H47NO2 HEOBUSMYCWXIQQ-OXZWOSNHSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2[C@@H]([C@@H]1CC[C@H](CN1C)C)C)C)C InChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)21-7-8-22-20-15-26(31)24-14-19(30)10-12-28(24,4)23(20)11-13-27(21,22)3/h17-25,30H,6-16H2,1-5H3/t17-,18+,19+,20+,21+,22+,23+,24-,25+,27-,28-/m1/s1 (3S,5S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 429.36 44583920 CHEMBL498633 BXGC0042008 dichotomine D C18H20N2O4 LSUSTOFGGHZNSS-HNNXBMFYSA-N CCCCOC(=O)c1nc([C@H](CO)O)c2c(c1)c1ccccc1[nH]2 InChI=1S/C18H20N2O4/c1-2-3-8-24-18(23)14-9-12-11-6-4-5-7-13(11)19-16(12)17(20-14)15(22)10-21/h4-7,9,15,19,21-22H,2-3,8,10H2,1H3/t15-/m0/s1 butyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate 328.14 11221150 CHEMBL513088 BXGC0042009 Fuziline C24H39NO7 FPECZWKKKKZPPP-UHFFFAOYSA-N COCC12CCC(C34C2C(OC)C(C3N(C1)CC)C1(C2C4CC(C2O)C(C1O)OC)O)O InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3 453.27 14163819 BXGC0042010 n.a C20H28O5 YTTWVUJVOFNFPP-UOSTWEDSSA-N CC[C@H](C(=O)O[C@@H]1/C=C(\C)/CC/C=C(/[C@@H]([C@H]2[C@H]1C(=C)C(=O)O2)O)\C)C InChI=1S/C20H28O5/c1-6-12(3)19(22)24-15-10-11(2)8-7-9-13(4)17(21)18-16(15)14(5)20(23)25-18/h9-10,12,15-18,21H,5-8H2,1-4H3/b11-10+,13-9+/t12-,15-,16+,17+,18-/m1/s1 348.19 BXGC0042011 5-Methoxytrachelogenin C22H26O8 UTTIUPLMTKUZNM-NYHFZMIOSA-N COc1cc(ccc1OC)C[C@H]1COC(=O)[C@]1(O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C22H26O8/c1-26-16-6-5-13(8-17(16)27-2)7-15-12-30-21(24)22(15,25)11-14-9-18(28-3)20(23)19(10-14)29-4/h5-6,8-10,15,23,25H,7,11-12H2,1-4H3/t15-,22-/m0/s1 (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-2-one 418.16 102516095 BXGC0042012 n.a C32H45NO14 QCBWMDCBFUJLKV-PBKFSEAISA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)N2CC[C@@H]3[C@H]2O[C@@]2([C@@H]3CC(=O)C=C2)CCO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H45NO14/c34-14-21-23(37)25(39)27(41)30(45-21)43-11-7-16-1-3-17(4-2-16)33-10-6-19-20-13-18(36)5-8-32(20,47-29(19)33)9-12-44-31-28(42)26(40)24(38)22(15-35)46-31/h1-5,8,19-31,34-35,37-42H,6-7,9-15H2/t19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30 667.28 BXGC0042013 eupatolide C15H20O3 PDEJECFRCJOMEN-KOKKXWLYSA-N C/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C/C(=C\CC1)/C)O InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5-,10-8-/t12-,13-,14-/m1/s1 (3aR,4R,6Z,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 248.14 10399772 BXGC0042014 Cadambine C28H34N2O9 MMFFLLFNTUNPOB-UPLKNJQJSA-N OC[C@H]1O[C@@H](OC2OC=C([C@@H]3C2C2CN4C(C2)(C3)c2[nH]c3c(c2CC4)cccc3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H34N2O9/c1-36-25(35)17-12-37-26(39-27-23(34)22(33)21(32)19(11-31)38-27)20-13-8-28(9-16(17)20)24-15(6-7-30(28)10-13)14-4-2-3-5-18(14)29-24/h2-5,12-13,16,19-23,26-27,29,31-34H,6-11H2,1H3/t13?,16-,19-,20?,21-,22+,23-,26?,27+,28?/m1/s1 542.23 24884058 BXGC0042015 3beta-Acetoxycycloartane-24-one C32H52O3 YFDBMIHFHLSZBY-HDBHPBSHSA-N CC(=O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=O)C(C)C)C)C InChI=1S/C32H52O3/c1-20(2)24(34)10-9-21(3)23-13-15-30(8)26-12-11-25-28(5,6)27(35-22(4)33)14-16-31(25)19-32(26,31)18-17-29(23,30)7/h20-21,23,25-27H,9-19H2,1-8H3/t21-,23-,25+,26+,27+,29-,30+,31-,32+/m1/s1 484.39 25022553 CHEMBL3359353 BXGC0042016 2,5-Bis-(3,4-Dimethoxy-Phenyl)-3,4-Dimethyl-Tetrahydro-Furan C22H28O5 JLJAVUZBHSLLJL-HCIHMXRSSA-N COc1cc(ccc1OC)[C@@H]1O[C@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m0/s1 (2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane 372.19 443018 50021514 CHEMBL57542 BXGC0042017 3-O-digalloyl-1,2,4,6-tetra-O-beta-D-galloylglucose C48H36O30 ZYDLAYCPLOHXHH-YHNAUUMRSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)2 1092.13 16164119 BXGC0042018 4-[2aalpha,7abeta-Dimethyl-5alpha-isopropenyl-1aalpha,2,2a,3,4,5,5abeta,6,7,7a-decahydro-1H-cyclopropa[f]azulene-1beta-yl]-2-butanone C20H32O IYGSYYKRAFVBEL-UEDNIHKISA-N CC(=O)CC[C@H]1[C@@H]2[C@]1(C)CC[C@@H]1[C@](C2)(C)CC[C@@H]1C(=C)C InChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-18-17(7-6-14(3)21)20(18,5)11-9-16(15)19/h15-18H,1,6-12H2,2-5H3/t15-,16+,17+,18-,19-,20-/m1/s1 4-[(1S,1aR,2aR,5S,5aS,7aR)-2a,7a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,5a,6,7-octahydro-1H-cyclopropa[f]azulen-1-yl]butan-2-one 288.25 53359311 BXGC0042019 (S)-(+)-2-Heptanol C7H16O CETWDUZRCINIHU-ZETCQYMHSA-N CCCCC[C@@H](O)C InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1 (2S)-heptan-2-ol 116.12 2724897 BXGC0042020 4-hydroxyphenethyl tetradecanoate C22H36O3 IYFWYOGGSVZZRU-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OCCc1ccc(cc1)O InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(24)25-19-18-20-14-16-21(23)17-15-20/h14-17,23H,2-13,18-19H2,1H3 2-(4-hydroxyphenyl)ethyl tetradecanoate 348.27 11848618 CHEMBL560821 BXGC0042021 n.a C33H49NO8 HYDDDNUKNMMWBD-ZTNVHJRDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C(=O)C3=C(C)[C@@]5(CC[C@@H]43)O[C@H]3[C@H]([C@H]5C)NC[C@H](C3)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29- 587.35 BXGC0042022 schisantherin L C27H30O9 JTLHKPZZCOQRTA-LYFNIGRZSA-N C/C=C(\C(=O)O[C@H]1[C@@H](C)[C@@H](C)[C@H](O)c2c(c3c1cc1OCOc1c3OC)c(OC)c1c(c2)OCO1)/C InChI=1S/C27H30O9/c1-7-12(2)27(29)36-22-14(4)13(3)21(28)15-8-17-23(34-10-32-17)25(30-5)19(15)20-16(22)9-18-24(26(20)31-6)35-11-33-18/h7-9,13-14,21-22,28H,10-11H2,1-6H3/b12-7-/t13-,14+,21+,22+/m1/s1 498.19 44567624 CHEMBL465719 BXGC0042023 Cis-N-Feruloyloctopamine C18H19NO5 VJSCHQMOTSXAKB-OQFOIZHKSA-N COc1cc(/C=C\C(=NCC(c2ccc(cc2)O)O)O)ccc1O InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3- (Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 329.13 68976271 CHEMBL2337114 BXGC0042024 Glabrocoumarin C20H16O5 QOWFWSZIEKUOSQ-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c(c2)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C20H16O5/c1-20(2)8-7-14-16(22)6-5-13(18(14)25-20)15-9-11-3-4-12(21)10-17(11)24-19(15)23/h3-10,21-22H,1-2H3 7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)chromen-2-one 336.1 11427657 BXGC0042025 n.a C18H20O4 OAUIVPUMZYBOSH-JTQLQIEISA-N COc1c2C=CC[C@@H](c2c(c2c1occ2COC(=O)C)C)C InChI=1S/C18H20O4/c1-10-6-5-7-14-15(10)11(2)16-13(8-21-12(3)19)9-22-18(16)17(14)20-4/h5,7,9-10H,6,8H2,1-4H3/t10-/m0/s1 300.14 BXGC0042026 methyl-4-hydroxybenzoate C8H8O3 BBMFSGOFUHEVNP-UHFFFAOYSA-M [O-]c1ccc(c(c1)C)C(=O)O InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 4-carboxy-3-methylphenolate 151.04 54678414 BXGC0042027 2,5-dihydroxybenzoic acid C7H6O4 WXTMDXOMEHJXQO-UHFFFAOYSA-M [O-]c1ccc(c(c1)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1 2-carboxy-4-hydroxyphenolate 153.02 54675839 BXGC0042028 Dendroidone C15H20BrClO2 CLTCUZKWEBWLIY-RZOCALEESA-N Cl/C=C\1/CC[C@]2(CC1=O)C(=C)C[C@H]([C@H](C2(C)C)Br)O InChI=1S/C15H20BrClO2/c1-9-6-11(18)13(16)14(2,3)15(9)5-4-10(8-17)12(19)7-15/h8,11,13,18H,1,4-7H2,2-3H3/b10-8-/t11-,13-,15+/m1/s1 (3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one 346.03 102233552 BXGC0042029 n.a C26H30O7 IUZNOAOULJFDJI-QGZVFWFLSA-N COc1cc2oc3cc(OC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)C[C@H](C(=C)C)O)OC InChI=1S/C26H30O7/c1-13(2)8-9-15-18(30-5)11-20-23(24(15)28)25(29)22-16(10-17(27)14(3)4)26(32-7)21(31-6)12-19(22)33-20/h8,11-12,17,27-28H,3,9-10H2,1-2,4-7H3/t17-/m1/s1 454.2 BXGC0042030 Tetrahydrobungeanool C18H33NO2 GJDPGFHVEKFXEZ-SQIWNDBBSA-N CCCCCCCCC/C=C/C=C/C(=NCC(O)(C)C)O InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+ (2E,4E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4-dienamide 295.25 5321844 CHEMBL452912 BXGC0042031 Deacetylnomilinic acid C26H34O9 OZOFRBKHLATMMU-MKBHYRRPSA-N OC(=O)CC([C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1ccoc1)C)C)C(O)(C)C)O InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)/t14-,15+,16?,19+,20-,23+,24-,25+,26-/m1/s1 490.22 101601415 BXGC0042032 n.a C25H30O11 RIYGDELXURVOBZ-HVCNMUSHSA-N CC(=CC(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@](OC3)(C(=O)O)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=C(C(=O)C1)O)C)C)O)C InChI=1S/C25H30O11/c1-9(2)5-14(27)36-17-19-24-8-34-25(19,22(32)33)20(30)16(29)18(24)23(4)7-12(26)15(28)10(3)11(23)6-13(24)35-21(17)31/h5,11,13,16-20,28-30H,6-8H2,1-4H3,(H,32,33)/t11-,13+,16+,17+,18+,19+,20-,23-,24+,25+/m0/s1 506.18 10391474 CHEMBL3342216 BXGC0042033 2-Myristynoyl pantetheine C25H44N2O5S OCNGNEIDNFJFKV-UHFFFAOYSA-N CCCCCCCCCCCC#CC(=O)SCCN=C(CCN=C(C(C(CO)(C)C)O)O)O InChI=1S/C25H44N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(30)33-19-18-26-21(29)16-17-27-24(32)23(31)25(2,3)20-28/h23,28,31H,4-13,16-20H2,1-3H3,(H,26,29)(H,27,32) S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] tetradec-2-ynethioate 484.3 535560 BXGC0042034 Methylenecyclohexane C7H12 YULMNMJFAZWLLN-UHFFFAOYSA-N C=C1CCCCC1 InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h1-6H2 methylidenecyclohexane 96.09 14502 BXGC0042035 raubasine C21H24N2O3 GRTOGORTSDXSFK-UHFFFAOYSA-N COC(=O)C1=COC(C2C1CC1N(C2)CCc2c1[nH]c1c2cccc1)C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3 352.18 251561 30993 CHEMBL1604074 BXGC0042036 2-(3,4-Dimethoxyphenethyl)quinoline C19H19NO2 OXJATSFPAYFXMW-UHFFFAOYSA-N COc1ccc(cc1OC)CCc1ccc2c(n1)cccc2 InChI=1S/C19H19NO2/c1-21-18-12-8-14(13-19(18)22-2)7-10-16-11-9-15-5-3-4-6-17(15)20-16/h3-6,8-9,11-13H,7,10H2,1-2H3 293.14 11483233 CHEMBL458340 BXGC0042037 d-Laserpitin C19H20O6 QPLSCFLMIOADPA-LNUYWUECSA-N C/C=C(\C(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1O)(C)C)/C InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5-/t16-,17-/m0/s1 [(9S,10S)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate 344.13 51396729 CHEMBL3402553 BXGC0042038 Sanggenone K C30H32O6 JDZJUEFVZGTGIJ-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)c(ccc2O)c1oc2cc(O)cc(c2c(=O)c1CC=C(C)C)O)C InChI=1S/C30H32O6/c1-17(2)7-6-13-30(5)14-12-20-23(32)11-10-22(29(20)36-30)28-21(9-8-18(3)4)27(34)26-24(33)15-19(31)16-25(26)35-28/h7-8,10-12,14-16,31-33H,6,9,13H2,1-5H3 5,7-dihydroxy-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-(3-methylbut-2-enyl)chromen-4-one 488.22 44258299 BXGC0042039 Orixinone C17H19NO5 JNSVENVWIBKRQR-UHFFFAOYSA-N COc1nc2c3OCOc3ccc2c(c1CC(=O)C(C)C)OC InChI=1S/C17H19NO5/c1-9(2)12(19)7-11-15(20-3)10-5-6-13-16(23-8-22-13)14(10)18-17(11)21-4/h5-6,9H,7-8H2,1-4H3 1-(6,8-dimethoxy-[1,3]dioxolo[4,5-h]quinolin-7-yl)-3-methylbutan-2-one 317.13 5320309 CHEMBL519190 BXGC0042040 n.a C20H32O4 UFGOIVNQFWJKPR-BCPGGHEJSA-N OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C[C@H]([C@@]12CC[C@@]2(O1)COC=C2)C)C InChI=1S/C20H32O4/c1-14-11-15(22)16-17(2,12-21)5-4-6-18(16,3)20(14)8-7-19(24-20)9-10-23-13-19/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3/t14-,15-,16+,17-,18+,19+,20-/m1/s1 336.23 BXGC0042041 n.a C27H36O10 DQSNUOLMAKKASD-YTCGBKBFSA-N COC(=O)C[C@H]([C@@]1(C)[C@@H](C(=O)[C@@H]([C@@]2([C@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1cocc1)C)C)O)C(O)(C)C)O InChI=1S/C27H36O10/c1-23(2,33)18-17(30)19(31)26(5)14(25(18,4)15(28)11-16(29)34-6)7-9-24(3)20(13-8-10-35-12-13)36-22(32)21-27(24,26)37-21/h8,10,12,14-15,18-21,28,31,33H,7,9,11H2,1-6H3/t14-,15+,18-,19-,20-,21+,24-,25-,26-,27+/m0/s1 520.23 BXGC0042042 Gardenolic acid B C30H46O5 TTYDGCKGPQOMOK-SESPQYOESA-N CC(=CC(=O)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C)C InChI=1S/C30H46O5/c1-17(2)13-19(31)14-18(3)20-9-10-27(5)21-7-8-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)12-11-26(20,27)4/h13,18,20-24,32-33H,7-12,14-16H2,1-6H3,(H,34,35)/t18-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1 486.33 45273405 CHEMBL558118 BXGC0042043 n.a C30H52O3 RQBNSDSKUAGBOI-ZSAHIRAPSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24+,27+,28-,29-,30-/m1/s1 460.39 BXGC0042044 n.a C21H23NO6 HUNDOXNVOAEPPU-AWEZNQCLSA-N COC(=O)N1CCc2c3[C@@H]1Cc1cc(OC)c(cc1c3c(c(c2)O)OC)OC InChI=1S/C21H23NO6/c1-25-16-9-12-7-14-18-11(5-6-22(14)21(24)28-4)8-15(23)20(27-3)19(18)13(12)10-17(16)26-2/h8-10,14,23H,5-7H2,1-4H3/t14-/m0/s1 385.15 BXGC0042045 Cinchonic acid C10H7NO2 VQMSRUREDGBWKT-UICOGKGYSA-N OC(=O)c1c([2H])cnc2c1cccc2 InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/i5D 3-deuterioquinoline-4-carboxylic acid 173.05 11401048 BXGC0042046 Actinodaphnine C18H17NO4 VYJUHRAQPIBWNV-GFCCVEGCSA-N COc1cc2c(cc1O)C[C@@H]1c3c2c2OCOc2cc3CCN1 InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m1/s1 311.12 11957301 50136 CHEMBL1588263 BXGC0042047 Methyl 11-hexadecenoate C17H32O2 XBLFUMKMXKPZCT-VOTSOKGWSA-N CCCC/C=C/CCCCCCCCCC(=O)OC InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h6-7H,3-5,8-16H2,1-2H3/b7-6+ methyl (E)-hexadec-11-enoate 268.24 5364696 BXGC0042048 n.a C19H22O6 PKCDREAJEQQORV-MUWLIOEWSA-N O=C1C=C(C)C2=CC(=O)[C@]3([C@H]([C@@]2([C@H]1O)C)[C@H](O)[C@H]1OC(=O)[C@@H]3[C@@H]1C)C InChI=1S/C19H22O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5-6,8,12-16,22-23H,1-4H3/t8-,12-,13+,14-,15-,16-,18+,19+/m0/s1 346.14 BXGC0042049 apioglycyrrhizin C41H62O14 RETHOWGCGNZYSL-NNWQLOHHSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C41H62O14/c1-35(2)23-8-11-40(7)29(22(43)16-20-21-17-37(4,34(49)50)13-12-36(21,3)14-15-39(20,40)6)38(23,5)10-9-24(35)53-32-28(26(45)25(44)27(54-32)31(47)48)55-33-30(46)41(51,18-42)19-52-33/h16,21,23-30,32-33,42,44-46,51H,8-15,17-19H2,1-7H3,(H,47,4 (2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2- 778.41 101599071 BXGC0042050 (4R)-4-Hydroxymethylboschnialactone C10H16O3 OWXGCULHKDQVDN-LURQLKTLSA-N OC[C@@H]1C(=O)OC[C@H]2[C@@H]1CC[C@H]2C InChI=1S/C10H16O3/c1-6-2-3-7-8(4-11)10(12)13-5-9(6)7/h6-9,11H,2-5H2,1H3/t6-,7-,8+,9-/m1/s1 (4R,4aS,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one 184.11 12109335 BXGC0042051 n.a C48H78O20S RXASQTFSUBGXML-WNFSKGBJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@H]5[C@]([C@H]3CC4)(C)CC[C@H](C5(C)C)OS(=O)(=O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20S/c1-21(2)23-11-16-48(18-17-46(7)24(30(23)48)9-10-28-45(6)14-13-29(68-69(59,60)61)44(4,5)27(45)12-15-47(28,46)8)43(58)67-42-37(56)34(53)32(51)26(65-42)20-62-40-38(57)35(54)39(25(19-49)64-40)66-41-36(55)33(52)31(50)22(3)63-41/h22-42,49-57 1006.48 BXGC0042052 ABYSSINOFLAVONE V C20H18O5 WQCFPYAJTXOZMT-KRWDZBQOSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C20H18O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)17-10-15(23)19-14(22)8-13(21)9-18(19)24-17/h3-9,17,21-22H,10H2,1-2H3/t17-/m0/s1 (2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-2,3-dihydrochromen-4-one 338.12 16737249 50212394 CHEMBL229170 BXGC0042053 n.a C41H64O14 LTMHDMANZUZIPE-ZLPXOKQYSA-N O=C1OCC(=C1)C1CC[C@]2([C@]1(C)[C@H](O)CC1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t 3-[(3S,5R,8R,10S,12R,13S,14S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecah 780.43 BXGC0042054 18:2-18:2-DGDG C51H88O15 MUUBILNSVLPLLL-YEKRNMFKSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h11-14,17-20,39-41,44-52,55-60H,3-10,15- 940.61 132472307 BXGC0042055 16-Kaurene-2,6,15-triol C20H32O3 OUDUFOYDAUOXPD-ZKKYUWNRSA-N O[C@@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3C[C@@]1(C[C@H]2O)[C@@H](O)C3=C InChI=1S/C20H32O3/c1-11-12-5-6-15-19(4)9-13(21)8-18(2,3)16(19)14(22)10-20(15,7-12)17(11)23/h12-17,21-23H,1,5-10H2,2-4H3/t12-,13-,14-,15+,16-,17+,19+,20+/m1/s1 320.24 91668395 CHEMBL4098857 BXGC0042056 raubasine C21H24N2O3 GRTOGORTSDXSFK-WADGIJBFSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC1N(C2)CCc2c1[nH]c1c2cccc1)C InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19?/m0/s1 352.18 6419959 BXGC0042057 Oleodaphnal C15H18O2 HIQKUIKVCRGNBQ-UHFFFAOYSA-N O=CC1=C2CC(=O)C(=C2CC(CC1)C(=C)C)C InChI=1S/C15H18O2/c1-9(2)11-4-5-12(8-16)14-7-15(17)10(3)13(14)6-11/h8,11H,1,4-7H2,2-3H3 1-methyl-2-oxo-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-3H-azulene-4-carbaldehyde 230.13 15478916 BXGC0042058 n.a C16H25NO3 RQDMKDHZQRCRSB-XDRVAZJQSA-N CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3CN1(=O)C)C)C InChI=1S/C16H25NO3/c1-8(2)11-12-10-6-5-9-7-17(4,19)14(16(9,10)3)13(11)20-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12-,13-,14-,16+,17-/m1/s1 279.18 BXGC0042059 octyl ferulate C18H26O4 PBTJWDSMUBVOKC-ZRDIBKRKSA-N CCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C18H26O4/c1-3-4-5-6-7-8-13-22-18(20)12-10-15-9-11-16(19)17(14-15)21-2/h9-12,14,19H,3-8,13H2,1-2H3/b12-10+ octyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 306.18 15875260 BXGC0042060 n.a C40H56O4 JZYNFCPCWFSNOL-QGMHGVSHSA-N CC(c1cc2[C@@H]3O[C@H]4[C@H](O[C@@H]3[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)c1cc(C(C)C)c(cc1[C@@]1([C@H]4C(C)(C)CCC1)C)O)C InChI=1S/C40H56O4/c1-21(2)23-17-25-27(19-29(23)41)39(9)15-11-13-37(5,6)35(39)33-31(25)43-34-32(44-33)26-18-24(22(3)4)30(42)20-28(26)40(10)16-12-14-38(7,8)36(34)40/h17-22,31-36,41-42H,11-16H2,1-10H3/t31-,32+,33-,34-,35-,36+,39+,40+/m0/s1 600.42 BXGC0042061 ocotillone C30H50O3 XSQYWMLMQVUWSF-KATWBKOUSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24-,27+,28-,29-,30+/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 458.38 12313665 CHEMBL224139 BXGC0042062 n.a C15H16N2O3 HLLVTIBIXISEMQ-IUODEOHRSA-N OC(=O)[C@]1(O)CN2[C@H](C1)c1[nH]c3c(c1CC2)cccc3 InChI=1S/C15H16N2O3/c18-14(19)15(20)7-12-13-10(5-6-17(12)8-15)9-3-1-2-4-11(9)16-13/h1-4,12,16,20H,5-8H2,(H,18,19)/t12-,15-/m1/s1 272.12 BXGC0042063 Sinalbin C14H19NO10S2 WWBNBPSEKLOHJU-BXLHIMNRSA-M OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(cc2)[O-])[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10+/t9-,11-,12+,13-,14+/m1/s1 [(E)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate 424.04 9601114 BXGC0042064 (2S)-7-Hydroxy-2beta-[(3E)-4,8-dimethyl-3,7-nonadienyl]-2,3alpha-dimethyl-2,3-dihydro-4H-furo[2,3-b][1]benzopyran-4-one C24H30O4 CCGSKBSMOVDXJF-OYIAAUSFSA-N C/C(=C\CC[C@]1(C)Oc2c([C@H]1C)c(=O)c1c(o2)cc(cc1)O)/CCC=C(C)C InChI=1S/C24H30O4/c1-15(2)8-6-9-16(3)10-7-13-24(5)17(4)21-22(26)19-12-11-18(25)14-20(19)27-23(21)28-24/h8,10-12,14,17,25H,6-7,9,13H2,1-5H3/b16-10+/t17-,24+/m1/s1 382.21 10091314 CHEMBL459125 BXGC0042065 1-Oleylglycerol C21H42O3 NRWMBHYHFFGEEC-YUQDSPFASA-N CCCCCCCC/C=C\CCCCCCCCOC[C@H](CO)O InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1 (2S)-3-[(Z)-octadec-9-enoxy]propane-1,2-diol 342.31 53242580 BXGC0042066 (9S,9'r)-2,4,4',5,5'-Pentahydroxy-2',7-Dimethyl-9,9'-Bianthracene-10,10'(9H,9'h)-Dione C30H22O7 VUUFXTUVVIEIMH-RPWUZVMVSA-N Cc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(C)cc3O)O)c1c(C2=O)c(O)cc(c1)O InChI=1S/C30H22O7/c1-12-6-16-23(15-4-3-5-19(32)25(15)29(36)26(16)20(33)8-12)24-17-7-13(2)9-21(34)27(17)30(37)28-18(24)10-14(31)11-22(28)35/h3-11,23-24,31-35H,1-2H3/t23-,24+/m1/s1 (10S)-10-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one 494.14 44567184 CHEMBL518071 BXGC0042067 Zeaxanthin C34H46O2 LTAFGCWFKPSPGC-XLVNMLQSSA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C1=C(C)C[C@H](CC1(C)C)O)C InChI=1S/C34H46O2/c1-27-23-29(35)25-33(3,4)31(27)21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-32-28(2)24-30(36)26-34(32,5)6/h7-22,29-30,35-36H,23-26H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t29-,30-/m1/s1 (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]hexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 486.35 29921731 BXGC0042068 4-[2-O-(3-O-D-Apio-beta-D-furanosyl-alpha-D-arabinopyranosyl)-5-O-beta-D-xylopyranosyl-D-apio-beta-D-furanosyloxy]-6,7-dimethoxy-9-(1,3-benzodioxole-5-yl)naphtho[2,3-c]furan-1(3H)-one C41H48O23 WXAISWUHCSJJHM-NJTVZCEGSA-N COc1cc2c(cc1OC)c(O[C@@H]1OC[C@]([C@H]1O[C@H]1OC[C@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)(O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(c2c2ccc3c(c2)OCO3)C(=O)OC1 InChI=1S/C41H48O23/c1-52-23-6-17-18(7-24(23)53-2)31(19-8-54-35(49)27(19)26(17)16-3-4-22-25(5-16)61-15-60-22)62-39-34(41(51,14-59-39)13-57-36-29(46)28(45)20(43)9-55-36)64-37-30(47)32(21(44)10-56-37)63-38-33(48)40(50,11-42)12-58-38/h3-7,20-21,28-30,32-34,36 908.26 44559772 CHEMBL499379 BXGC0042069 (-)-(7'R,8R,8'R)-4,4'-dihydroxy-3,3',5-trimethoxy-2,7'-cyclolignan C21H26O5 VEFZLUCJNOJAGR-SEDUGSJDSA-N COc1cc(ccc1O)[C@H]1[C@H](C)[C@H](C)Cc2c1c(OC)c(c(c2)OC)O InChI=1S/C21H26O5/c1-11-8-14-10-17(25-4)20(23)21(26-5)19(14)18(12(11)2)13-6-7-15(22)16(9-13)24-3/h6-7,9-12,18,22-23H,8H2,1-5H3/t11-,12-,18-/m1/s1 (6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol 358.18 44613160 CHEMBL1079839 BXGC0042070 soyasapogenol B monoglucuronide C36H58O9 NARQRJFIZNOSJV-JIHAXZPOSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,3 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 634.41 13632905 BXGC0042071 AKOS006357045 C5H9N3O2 FJESSDHMDUSARB-GSVOUGTGSA-N OC(=O)C[C@@H]1CNC(=N)N1 InChI=1S/C5H9N3O2/c6-5-7-2-3(8-5)1-4(9)10/h3H,1-2H2,(H,9,10)(H3,6,7,8)/t3-/m1/s1 2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]acetic acid 143.07 55287481 BXGC0042072 protolichesterinic acid C19H32O4 WZYZDHVPSZCEEP-SJORKVTESA-N CCCCCCCCCCCCC[C@H]1OC(=O)C(=C)[C@@H]1C(=O)O InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17+/m1/s1 (2R,3S)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid 324.23 65078 BXGC0042073 Stylopine C19H17NO4 UXYJCYXWJGAKQY-HNNXBMFYSA-N C1Oc2c(O1)cc1c(c2)CCN2[C@H]1Cc1ccc3c(c1C2)OCO3 InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1 323.12 440583 CHEMBL1922602 BXGC0042074 buxifoliadine-D C23H23NO3 ZFPOMIPUJBBEKD-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1[nH]c1ccccc1c2=O)O)C InChI=1S/C23H23NO3/c1-13(2)9-10-15-19-18(20(25)14-7-5-6-8-17(14)24-19)21(26)16-11-12-23(3,4)27-22(15)16/h5-9,11-12,26H,10H2,1-4H3,(H,24,25) 5-hydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-11H-pyrano[3,2-b]acridin-6-one 361.17 10428666 CHEMBL465650 BXGC0042075 fisetinidol-(4alpha,8)-catechin C30H26O11 CVPALQKJIJFGCD-WXMJOIKDSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-3-4-15-24(9-14)40-29(13-2-6-18(33)21(36)8-13)27(39)25(15)26-22(37)11-19(34)16-10-23(38)28(41-30(16)26)12-1-5-17(32)20(35)7-12/h1-9,11,23,25,27-29,31-39H,10H2/t23-,25-,27-,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 562.15 11731408 BXGC0042076 Crebanin C20H21NO4 UVDQDNQWGQFIAO-AWEZNQCLSA-N COc1c(OC)ccc2c1C[C@@H]1N(C)CCc3c1c2c1OCOc1c3 InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3/t14-/m0/s1 339.15 10042806 50197847 BXGC0042077 n.a C28H34O6 RWFWMUNVEYOSJX-SCVJVIIRSA-N COc1cc2O[C@@H](CC(=O)c2c(c1C/C=C(/CCC=C(C)C)\C)O)c1ccc(c(c1)OC)OC InChI=1S/C28H34O6/c1-17(2)8-7-9-18(3)10-12-20-24(32-5)16-26-27(28(20)30)21(29)15-23(34-26)19-11-13-22(31-4)25(14-19)33-6/h8,10-11,13-14,16,23,30H,7,9,12,15H2,1-6H3/b18-10+/t23-/m0/s1 (2S)-2-(3,4-dimethoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one 466.24 11294269 CHEMBL516535 BXGC0042078 genistin C21H20O10 ZCOLJUOHXJRHDI-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 5281377 50025609 CHEMBL486625 BXGC0042079 3-butyl-4-hydroxyphthalide C12H14O3 JQSVHBFDZXZENO-UHFFFAOYSA-N CCCCC1OC(=O)c2c1c(O)ccc2 InChI=1S/C12H14O3/c1-2-3-7-10-11-8(12(14)15-10)5-4-6-9(11)13/h4-6,10,13H,2-3,7H2,1H3 3-butyl-4-hydroxy-3H-2-benzofuran-1-one 206.09 11074544 BXGC0042080 n.a C38H34O16 DHYLGBJCEGEBGQ-PHGVPYFASA-N COC(=O)[C@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c2c1[C@@H](C(=O)O[C@H](C(=O)OC)Cc1ccc(c(c1)O)O)[C@@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C38H34O16/c1-50-36(47)29(15-18-3-8-22(39)26(43)13-18)52-31(46)12-7-20-5-11-25(42)35-32(20)33(34(54-35)21-6-10-24(41)28(45)17-21)38(49)53-30(37(48)51-2)16-19-4-9-23(40)27(44)14-19/h3-14,17,29-30,33-34,39-45H,15-16H2,1-2H3/b12-7+/t29-,30-,33+,34-/m 746.18 BXGC0042081 2beta,27-Dihydroxy-3beta-(beta-D-glucopyranosyloxy)olean-12-ene-23,28-dioic acid 28-[2-O-[4-O-(4-O-beta-D-galactopyranosyl-beta-D-xylopyranosyl)-alpha-L-rhamnopyranosyl]-4-O-(3,4-dimethoxy-cis-cinnamoyl)-beta-D-fucopyranosyl] ester C70H104O32 MNXFXXWQAAMVMW-LUOLZRRASA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OC(=O)/C=C\c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74 (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(Z)-3-(3,4-dimethoxyp 1456.65 101941091 BXGC0042082 sinalbin C14H19NO10S2 WWBNBPSEKLOHJU-BXLHIMNRSA-N OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate 425.05 9601115 BXGC0042083 n.a C15H26O2 HXGLSGRFISFKKO-KCJDUDQMSA-N OC/C(=C\CC[C@@]1(C)C2CC[C@]([C@@H]1O)(C2)C)/C InChI=1S/C15H26O2/c1-11(10-16)5-4-7-15(3)12-6-8-14(2,9-12)13(15)17/h5,12-13,16-17H,4,6-10H2,1-3H3/b11-5-/t12?,13-,14-,15-/m0/s1 (2S,3S,4S)-2-[(Z)-5-hydroxy-4-methylpent-3-enyl]-2,4-dimethylbicyclo[2.2.1]heptan-3-ol 238.19 44583952 CHEMBL463342 BXGC0042084 n.a C24H30O5 AMHVZECVAABXSC-RFVOZZIOSA-N O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2[C@@]12C=CC(=O)O[C@H]2O1)C)C InChI=1S/C24H30O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13,15-18,20H,3-6,8-9,11-12H2,1-2H3/t13-,15-,16-,17+,18-,20+,21+,22-,23-,24-/m1/s1 398.21 BXGC0042085 pseudoberberine C20H18NO4.ClH BBHLRVYYZRFUGL-UHFFFAOYSA-M COc1cc2cc3[n+](cc2cc1OC)CCc1c3cc2OCOc2c1.[Cl-] InChI=1S/C20H18NO4.ClH/c1-22-17-7-13-5-16-15-9-20-19(24-11-25-20)6-12(15)3-4-21(16)10-14(13)8-18(17)23-2;/h5-10H,3-4,11H2,1-2H3;1H/q+1;/p-1 336.12 14707273 CHEMBL453368 BXGC0042086 Sachaliside C15H20O7 CNNXMGXBAZQZDE-HHMSBIESSA-N OC[C@H]1O[C@@H](OC/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O7/c16-8-11-12(18)13(19)14(20)15(22-11)21-7-1-2-9-3-5-10(17)6-4-9/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol 312.12 14048613 CHEMBL3581238 BXGC0042087 Capaurimine C20H23NO5 OVJXYLKOQXXUAJ-UHFFFAOYSA-N COc1c(OC)cc2c(c1O)C1Cc3ccc(c(c3CN1CC2)OC)O InChI=1S/C20H23NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,9,14,22-23H,6-8,10H2,1-3H3 2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-1,10-diol 357.16 5315668 BXGC0042088 Elatol C15H22BrClO HZKGRCIKQBHSNA-KCQAQPDRSA-N O[C@H]1CC(=C)[C@@]2(C([C@H]1Br)(C)C)CCC(=C(C2)Cl)C InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15+/m0/s1 (3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol 332.05 479931 CHEMBL464203 BXGC0042089 Elenolide C11H12O5 DIQUDZWYJYGQGV-CHDHTGKKSA-N C/C=C(\[C@@H]1CC(=O)OC=C1OC(=O)C)/C=O InChI=1S/C11H12O5/c1-3-8(5-12)9-4-11(14)15-6-10(9)16-7(2)13/h3,5-6,9H,4H2,1-2H3/b8-3-/t9-/m0/s1 [(4S)-2-oxo-4-[(E)-1-oxobut-2-en-2-yl]-3,4-dihydropyran-5-yl] acetate 224.07 5317027 BXGC0042090 (-)-3,4-Divanillyltetrahydrofuran C20H24O5 ROGUIJKVZZROIQ-HOTGVXAUSA-N COc1cc(ccc1O)C[C@H]1COC[C@@H]1Cc1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 4-[[(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol 344.16 9974771 P5G 50240916 CHEMBL367448 BXGC0042091 Dequalinium C30H38N4 PCSWXVJAIHCTMO-UHFFFAOYSA-P Cc1cc(=[NH2+])c2c(n1CCCCCCCCCCn1c(C)cc(=[NH2+])c3c1cccc3)cccc2 InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine 456.33 2993 DB04209 DEQ 50048403 CHEMBL333826 BXGC0042092 Patriscabroside I C16H26O9 ZHEBCILICLSWEG-XBNYBDERSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@@H]([C@]2(C)O)COC(=O)[C@@H]3C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O9/c1-6-7-3-10(16(2,22)8(7)5-23-14(6)21)25-15-13(20)12(19)11(18)9(4-17)24-15/h6-13,15,17-20,22H,3-5H2,1-2H3/t6-,7-,8+,9-,10+,11-,12+,13-,15+,16+/m1/s1 (4R,4aS,6S,7S,7aR)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one 362.16 71453062 CHEMBL2152456 BXGC0042093 Synandone C24H30F2O6 FEBLZLNTKCEFIT-UHFFFAOYSA-N OCC(=O)C12OC(OC1CC1C2(C)CC(O)C2(C1CC(C1=CC(=O)C=CC21C)F)F)(C)C InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3 452.2 3381 CHEMBL1599911 BXGC0042094 3Beta-O-(Beta-D-Dignosyl)-14-Hydroxy-5Beta,14Beta-Card-20(22)-Enolide C30H46O7 YBZZSZQZDODUAA-FNFYTULRSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 518.32 44425145 CHEMBL229259 BXGC0042095 Isosorbide-2-acetate C8H12O5 ASUQMWUAFHPXOG-ULAWRXDQSA-N CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O InChI=1S/C8H12O5/c1-4(9)13-6-3-12-7-5(10)2-11-8(6)7/h5-8,10H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1 [(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate 188.07 10856233 BXGC0042096 Helioscopinolide C C20H26O4 PTWUMSGLZPRHJW-RZRATATOSA-N O=C1C[C@@]2(C)[C@@H]3C[C@H]4OC(=O)C(=C4C=C3CC[C@@H]2C([C@@H]1O)(C)C)C InChI=1S/C20H26O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,13,15-17,22H,5-6,8-9H2,1-4H3/t13-,15-,16-,17-,20+/m1/s1 (3S,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-1,3,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2,9-dione 330.18 101627297 BXGC0042097 Intricatinol C17H14O5 VXIWIIHDWPBCIM-DHZHZOJOSA-N COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2O)O InChI=1S/C17H14O5/c1-21-12-4-2-10(3-5-12)8-11-9-22-17-13(15(11)19)6-7-14(18)16(17)20/h2-8,18,20H,9H2,1H3/b11-8+ (3E)-7,8-dihydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one 298.08 6439175 CHEMBL233805 BXGC0042098 4-(1-HYDROXYPROPYL)PHENOL C9H12O2 WEKMUBUZJDWJIR-UHFFFAOYSA-N CCC(c1ccc(cc1)O)O InChI=1S/C9H12O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9-11H,2H2,1H3 152.08 13055557 CHEMBL181890 BXGC0042099 1,2,3,4,8,9,10,10a-octahydro-7bH-cyclopenta(b)(1,4)diazepino(6,7,1hj)indole C14H18N2 XOSKJKGKWRIMGV-DGCLKSJQSA-N C1C[C@@H]2[C@H](C1)c1c3N2CCNCc3ccc1 InChI=1S/C14H18N2/c1-3-10-9-15-7-8-16-13-6-2-4-11(13)12(5-1)14(10)16/h1,3,5,11,13,15H,2,4,6-9H2/t11-,13-/m1/s1 214.15 10130594 50076245 CHEMBL1628670 BXGC0042100 Bicyclogermacrene C15H24 VPDZRSSKICPUEY-GQRSATBHSA-N C/C/1=C/CC/C(=C\[C@H]2[C@@H](CC1)C2(C)C)/C InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6-,12-10-/t13-,14+/m1/s1 (1R,4Z,8Z,10S)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene 204.19 13894533 BXGC0042101 picolinaldehyde C6H5NO CSDSSGBPEUDDEE-UHFFFAOYSA-N O=Cc1ccccn1 InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H 107.04 14273 CHEMBL274794 BXGC0042102 n.a C12H20O3 ORAJYPWUVAUAMP-UOMVISFLSA-N CC/C=C\C[C@@H]1CC[C@@H]([C@H]1CC(=O)O)O InChI=1S/C12H20O3/c1-2-3-4-5-9-6-7-11(13)10(9)8-12(14)15/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+,11+/m1/s1 212.14 BXGC0042103 Tetradecylamine C14H31N PLZVEHJLHYMBBY-UHFFFAOYSA-N CCCCCCCCCCCCCCN InChI=1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3 tetradecan-1-amine 213.25 16217 50147580 CHEMBL110011 BXGC0042104 Trimethyl(2-Phenoxyethyl)Azanium C11H18NO VCXBSHBJVUIQHJ-UHFFFAOYSA-N C[N+](CCOc1ccccc1)(C)C InChI=1S/C11H18NO/c1-12(2,3)9-10-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 trimethyl(2-phenoxyethyl)azanium 180.14 9725 50188956 CHEMBL209891 BXGC0042105 Verrucarin A C27H34O9 NLUGUZJQJYVUHS-UHFFFAOYSA-N O=C1C=CC=CC(=O)OCCC(C(C(=O)OCC23C4(C(O1)CC(C14CO1)OC3C=C(CC2)C)C)O)C InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3 502.22 104830 CHEMBL1733059 BXGC0042106 Bicyclo[3.2.0]heptane-2,6-diol, 5-(2-hydroxyethyl)-3,3-dimethyl-6-vinyl-, (Z)- C13H22O3 CBHVRILJVSEUEF-UHFFFAOYSA-N OCCC12CC(C(C1CC2(O)C=C)O)(C)C InChI=1S/C13H22O3/c1-4-13(16)7-9-10(15)11(2,3)8-12(9,13)5-6-14/h4,9-10,14-16H,1,5-8H2,2-3H3 6-ethenyl-5-(2-hydroxyethyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,6-diol 226.16 587017 BXGC0042107 Methyl 18-Hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate C21H26N2O3 BLGXFZZNTVWLAY-UHFFFAOYSA-N COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 354.19 2866 86230 CHEMBL1531132 BXGC0042108 2-methoxycyclohexanone C7H12O2 JYJURPHZXCLFDX-UHFFFAOYSA-N COC1CCCCC1=O InChI=1S/C7H12O2/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3 2-methoxycyclohexan-1-one 128.08 110998 BXGC0042109 n.a C21H32O3 AXVHMYNDGVQIQD-LXGFNABISA-N CO[C@@H]1OC(=O)C(=CC[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)C1 InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/t16-,17-,18+,21+/m0/s1 332.24 BXGC0042110 4-(4-DIMETHYLAMINOSTYRYL)QUINOLINE C19H18N2 CIXDQQGMRYRUQA-JXMROGBWSA-N CN(c1ccc(cc1)/C=C/c1ccnc2c1cccc2)C InChI=1S/C19H18N2/c1-21(2)17-11-8-15(9-12-17)7-10-16-13-14-20-19-6-4-3-5-18(16)19/h3-14H,1-2H3/b10-7+ 274.15 668053 CHEMBL1884481 BXGC0042111 Isofutoquinol B C21H22O5 AOZTYYBGNNXAOI-ZROIWOOFSA-N C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C\c1ccc2c(c1)OCO2)/C InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9- 4-[(Z)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one 354.15 6442683 BXGC0042112 2-ketogluconate C6H10O7 VBUYCZFBVCCYFD-JJYYJPOSSA-N OC[C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3-,4+/m1/s1 (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid 194.04 3035456 8YV BXGC0042113 Vulgarol C15H24O XQPMEWZJPNAPBK-UHFFFAOYSA-N OC1C=C(C)C2C3C1C2(C)CCCC3(C)C InChI=1S/C15H24O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,10-13,16H,5-7H2,1-4H3 220.18 85910272 BXGC0042114 Solifenacin C23H26N2O2 FBOUYBDGKBSUES-VXKWHMMOSA-N O=C(N1CCc2c([C@@H]1c1ccccc1)cccc2)O[C@H]1CN2CCC1CC2 InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate 362.2 154059 DB01591 50370682 CHEMBL1734 BXGC0042115 (2S)-2-methyloxolan-3-one C5H8O2 FCWYQRVIQDNGBI-BYPYZUCNSA-N O=C1CCO[C@H]1C InChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3/t4-/m0/s1 (2S)-2-methyloxolan-3-one 100.05 7060523 BXGC0042116 n.a C15H26O2 IKHCIHJARXBOEP-ZNMIVQPWSA-N CC(=C)[C@@H](CC[C@@]([C@@H]1CCC(=CC1)C)(O)C)O InChI=1S/C15H26O2/c1-11(2)14(16)9-10-15(4,17)13-7-5-12(3)6-8-13/h5,13-14,16-17H,1,6-10H2,2-4H3/t13-,14+,15-/m0/s1 238.19 BXGC0042117 glucobrassicin C16H20N2O9S2 DNDNWOWHUWNBCK-JZYAIQKZSA-N OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)Cc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate 448.06 656506 BXGC0042118 beta-glycerophosphoric acid C3H9O6P DHCLVCXQIBBOPH-UHFFFAOYSA-N OCC(OP(=O)(O)O)CO InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) 1,3-dihydroxypropan-2-yl dihydrogen phosphate 172.01 2526 DB01779 G2H CHEMBL1232903 BXGC0042119 catharanthine C21H24N2O2 CMKFQVZJOWHHDV-QYWJTTNJSA-N CCC1=CC2CN3[C@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2 InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21+/m1/s1 336.18 5315744 CHEMBL1418171 BXGC0042120 6-O-Acetylscandoside C18H24O12 DKSJVXMWGQVIEW-FUIAOSIISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@H]3OC(=O)C)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H24O12/c1-6(21)28-9-2-7(3-19)11-12(9)8(16(25)26)5-27-17(11)30-18-15(24)14(23)13(22)10(4-20)29-18/h2,5,9-15,17-20,22-24H,3-4H2,1H3,(H,25,26)/t9-,10-,11-,12+,13-,14+,15-,17+,18+/m1/s1 (1S,4aS,5R,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 432.13 6324968 BXGC0042121 4-Hydroxybenzoic acid (1S,4aalpha,7aalpha)-1beta,3alpha-dimethoxy-7alpha-hydroxy-7-methyloctahydrocyclopenta[c]pyran-5alpha-yl ester C18H24O7 GXUQZHWWGWBNPT-GZHKEPGYSA-N CO[C@H]1O[C@H](OC)[C@H]2[C@@H](C1)[C@H](OC(=O)c1ccc(cc1)O)C[C@]2(C)O InChI=1S/C18H24O7/c1-18(21)9-13(24-16(20)10-4-6-11(19)7-5-10)12-8-14(22-2)25-17(23-3)15(12)18/h4-7,12-15,17,19,21H,8-9H2,1-3H3/t12-,13+,14-,15+,17-,18-/m0/s1 [(1S,3S,4aR,5R,7S,7aS)-7-hydroxy-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate 352.15 11462293 BXGC0042122 1-Heptacosene C27H54 YYLACZAXCCJCJO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC=C InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-27H2,2H3 heptacos-1-ene 378.42 528971 BXGC0042123 Pariin M C34H26O22 TYNMNHMNJMTUEU-JSAIFSMWSA-N O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)52-7-18-27(54-31(48)9-3-14(37)22(42)15(38)4-9)28-29(34(51)53-18)56-33(50)11-6-17(40)24(44)26(46)20(11)19-10(32(49)55-28)5-16(39)23(43)25(19)45/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34-/m1/s1 786.09 14284542 BXGC0042124 yunaconitine C35H49NO11 LLEMSCWAKNQHHA-IWXJPZPUSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,32+,3 659.33 11250863 BXGC0042125 (2R,alphaS)-alpha-[3-[(2R,4aalpha,8abeta)-6beta-[(2S,5R)-5-Bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl]octahydro-8a-methylpyrano[3,2-b]pyran-2beta-yl]-3-butenyl]tetrahydro-alpha',alpha',2-trimethyl-2beta,5alpha-furandimethanol diacetate C34H55BrO8 KLHKXTGRUQGLFW-MMNZDONDSA-N Br[C@@H]1CC[C@@](OC1(C)C)(C)[C@H]1CC[C@]2([C@H](O1)CC[C@@H](O2)C(=C)CC[C@@H]([C@@]1(C)CC[C@@H](O1)C(OC(=O)C)(C)C)OC(=O)C)C InChI=1S/C34H55BrO8/c1-21(11-13-27(38-22(2)36)33(9)19-16-26(42-33)31(6,7)40-23(3)37)24-12-14-28-32(8,41-24)20-17-29(39-28)34(10)18-15-25(35)30(4,5)43-34/h24-29H,1,11-20H2,2-10H3/t24-,25-,26-,27+,28-,29-,32+,33-,34+/m1/s1 [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-enyl] acetate 670.31 23425821 BXGC0042126 himeic acid C C22H30N2O7 NJUIBIWJAXMJKR-HQPKTYMTSA-N OC(=NC(=O)c1c[nH]c(cc1=O)/C=C/CCCCCCCCC(=O)O)C[C@@H](C(=O)O)C InChI=1S/C22H30N2O7/c1-15(22(30)31)12-19(26)24-21(29)17-14-23-16(13-18(17)25)10-8-6-4-2-3-5-7-9-11-20(27)28/h8,10,13-15H,2-7,9,11-12H2,1H3,(H,23,25)(H,27,28)(H,30,31)(H,24,26,29)/b10-8+/t15-/m0/s1 (E)-11-[5-[[(3S)-3-carboxybutanoyl]carbamoyl]-4-oxo-1H-pyridin-2-yl]undec-10-enoic acid 434.21 21777983 BXGC0042127 Oxyquinoline C9H7NO MCJGNVYPOGVAJF-UHFFFAOYSA-N Oc1cccc2c1nccc2 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H quinolin-8-ol 145.05 1923 HQY 32203 CHEMBL310555 BXGC0042128 7-methoxy-4-(4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium C28H24N4O2 PLMZBLUKRYWASH-UHFFFAOYSA-O COc1cnc(c2c1c1ccccc1[nH]2)C1CCCc2[n+]1cc(OC)c1c2[nH]c2c1cccc2 InChI=1S/C28H24N4O2/c1-33-22-14-29-27(28-24(22)16-8-3-6-11-19(16)31-28)21-13-7-12-20-26-25(23(34-2)15-32(20)21)17-9-4-5-10-18(17)30-26/h3-6,8-11,14-15,21H,7,12-13H2,1-2H3,(H,29,31)/p+1 449.2 5318871 CHEMBL3401861 BXGC0042129 (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-Methylbut-3-En-2-Yloxy)Oxane-3,4,5-Triol C11H20O6 ZEGGZNOPAPRAIG-SPFKKGSWSA-N OC[C@H]1O[C@@H](OC(C=C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H20O6/c1-4-11(2,3)17-10-9(15)8(14)7(13)6(5-12)16-10/h4,6-10,12-15H,1,5H2,2-3H3/t6-,7-,8+,9-,10+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methylbut-3-en-2-yloxy)oxane-3,4,5-triol 248.13 5316128 CHEMBL1395434 BXGC0042130 Pterosin L C15H20O4 OOAFRMHKOSBPID-UKRRQHHQSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@]([C@@H]2O)(C)CO InChI=1S/C15H20O4/c1-8-6-11-12(9(2)10(8)4-5-16)14(19)15(3,7-17)13(11)18/h6,13,16-18H,4-5,7H2,1-3H3/t13-,15-/m1/s1 (2R,3R)-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one 264.14 21633068 CHEMBL3527265 BXGC0042131 (2S,4R,5S)-2,4-bis(4-methoxyphenyl)-5-methyl-1,3-dioxolane C18H20O4 LYZZEJQTEOAYRE-RZAIGCCYSA-N COc1ccc(cc1)[C@H]1O[C@H]([C@@H](O1)c1ccc(cc1)OC)C InChI=1S/C18H20O4/c1-12-17(13-4-8-15(19-2)9-5-13)22-18(21-12)14-6-10-16(20-3)11-7-14/h4-12,17-18H,1-3H3/t12-,17+,18-/m0/s1 (2S,4S,5S)-2,4-bis(4-methoxyphenyl)-5-methyl-1,3-dioxolane 300.14 10566139 BXGC0042132 Cimigenoside C34H54O9 QRUZGQBMCJGMTQ-XCZDXBMQSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23C(C1(C)C)CCC1[C@@]3(C2)CC[C@]2(C1(C)C(O)[C@]13C2CCC(O1)[C@H](O3)C(O)(C)C)C InChI=1S/C34H54O9/c1-28(2)19-9-10-21-31(6)27(38)34-20(8-7-18(42-34)25(43-34)29(3,4)39)30(31,5)13-14-33(21)16-32(19,33)12-11-22(28)41-26-24(37)23(36)17(35)15-40-26/h17-27,35-39H,7-16H2,1-6H3/t17-,18?,19?,20?,21?,22+,23+,24-,25+,26+,27?,30-,31?,32-,33+,34-/ 606.38 6324926 BXGC0042133 n.a C19H24O6 GAVAUJBDPWVDRK-QIMUOAJRSA-N O[C@@H]1C=C(C)C2=CC(=O)[C@]3([C@H]([C@@]2([C@H]1O)C)[C@H](O)[C@H]1OC(=O)[C@@H]3[C@@H]1C)C InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5-6,8,10,12-16,20,22-23H,1-4H3/t8-,10+,12-,13+,14-,15-,16-,18+,19+/m0/s1 348.16 BXGC0042134 5-HEXENOIC ACID C6H10O2 XUDOZULIAWNMIU-UHFFFAOYSA-N C=CCCCC(=O)O InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h2H,1,3-5H2,(H,7,8) hex-5-enoic acid 114.07 15308 BXGC0042135 n.a C8H10N2O2 RMVNOXTYYNGKFC-LURJTMIESA-N OC(=O)[C@@H]1CCCc2n1ccn2 InChI=1S/C8H10N2O2/c11-8(12)6-2-1-3-7-9-4-5-10(6)7/h4-6H,1-3H2,(H,11,12)/t6-/m0/s1 (5S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid 166.07 97053228 BXGC0042136 L-m-Hydroxymandelic acid C8H8O4 OLSDAJRAVOVKLG-ZETCQYMHSA-N OC(=O)[C@H](c1cccc(c1)O)O InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/t7-/m0/s1 (2S)-2-hydroxy-2-(3-hydroxyphenyl)acetic acid 168.04 13358353 BXGC0042137 Metrizoic Acid C12H11I3N2O4 GGGDNPWHMNJRFN-UHFFFAOYSA-N CC(=Nc1c(I)c(N(C(=O)C)C)c(c(c1I)C(=O)O)I)O InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21) 627.79 2528 CHEMBL1736 BXGC0042138 n.a C22H24O7 ISBKEYQPAWAMRF-IIBDXVJDSA-N COc1cc(cc2c1OCO2)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3/t11-,12-,19-,20-/m1/s1 4-methoxy-6-[(2R,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 400.15 641713 50353031 CHEMBL1821994 BXGC0042139 (3,4,8B-Trimethyl-2,3A-Dihydro-1H-Pyrrolo[2,3-B]Indol-7-Yl) N-Methylcarbamate C15H21N3O2 PIJVFDBKTWXHHD-UHFFFAOYSA-N CN=C(Oc1ccc2c(c1)C1(C)CCN(C1N2C)C)O InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-methylcarbamate 275.16 4811 10709 CHEMBL11773 BXGC0042140 bornyl acetate C12H20O2 KGEKLUUHTZCSIP-SCVCMEIPSA-N CC(=O)O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m1/s1 [(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 196.15 6950274 BXGC0042141 dimethyl azelate C11H20O4 DRUKNYVQGHETPO-UHFFFAOYSA-N COC(=O)CCCCCCCC(=O)OC InChI=1S/C11H20O4/c1-14-10(12)8-6-4-3-5-7-9-11(13)15-2/h3-9H2,1-2H3 dimethyl nonanedioate 216.14 15612 CHEMBL3188858 BXGC0042142 Aposcopolamine C17H19NO3 JJNVDCBKBUSUII-LHIUVBILSA-N CN1[C@@H]2CC(C[C@H]1[C@H]1[C@@H]2O1)OC(=O)C(=C)c1ccccc1 InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+ 285.14 3083622 BXGC0042143 Methyl 6,18-Dimethoxy-17-(3,4,5-Trimethoxybenzoyl)Oxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate C33H40N2O9 QEVHRUUCFGRFIF-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 methyl 6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 608.27 5052 CHEMBL357497 BXGC0042144 galanthamine C17H21NO3 ASUTZQLVASHGKV-UHFFFAOYSA-N COc1ccc2c3c1OC1C3(CCN(C2)C)C=CC(C1)O InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3 287.15 3449 CHEMBL1623394 BXGC0042145 Tetrahydrouridine C9H16N2O6 UCKYOOZPSJFJIZ-UHFFFAOYSA-N OCC1OC(C(C1O)O)N1CCC(N=C1O)O InChI=1S/C9H16N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4-8,12-15H,1-3H2,(H,10,16) 248.1 270480 CHEMBL27798 BXGC0042146 n.a C15H26O2 LEPZJUGXJVBWGQ-WZUGGRCDSA-N C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@@]([C@H]3O)(OC2(C)C)C InChI=1S/C15H26O2/c1-9-5-6-11-12-10(9)7-8-15(4,13(12)16)17-14(11,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,15+/m1/s1 238.19 BXGC0042147 n.a C26H30O11 ZJTBTDVZNGBSNG-UWPJGESESA-N CCCCCC[C@@H]([C@@H]1C2=C(C[C@@H](CC3=C([C@H]1O)C(=O)OC3=O)[C@H]([C@H]1CC=CC(=O)O1)O)C(=O)OC2=O)O InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12-,15-,16+,20+,21+,22+/m0/s1 518.18 124388858 BXGC0042148 abruquinone A C19H20O7 ILLAZKQERSVUDX-UHFFFAOYSA-N COC1=C(OC)C(=O)C(=CC1=O)C1COc2c(C1)cc(c(c2)OC)OC InChI=1S/C19H20O7/c1-22-15-6-10-5-11(9-26-14(10)8-16(15)23-2)12-7-13(20)18(24-3)19(25-4)17(12)21/h6-8,11H,5,9H2,1-4H3 5-(6,7-dimethoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione 360.12 9975772 BXGC0042149 Borassoside D C39H62O12 ZUMDKMTZYHACBK-LRHBBOIQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26- 722.42 16204180 BXGC0042150 n.a C16H17NO3 UPWMWFSEBOFTNA-SBAKFKMJSA-N O=C(C(=C)c1ccccc1)O[C@@H]1C[C@@H]2N[C@H](C1)[C@@H]1[C@H]2O1 InChI=1S/C16H17NO3/c1-9(10-5-3-2-4-6-10)16(18)19-11-7-12-14-15(20-14)13(8-11)17-12/h2-6,11-15,17H,1,7-8H2/t11-,12+,13-,14+,15- 271.12 BXGC0042151 Ergosta-24(28)-ene-3beta,5alpha,6beta-triol C28H48O3 ZGVRWNYCQXZLTR-VJENCBHGSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C InChI=1S/C28H48O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17,19-25,29-31H,3,7-16H2,1-2,4-6H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1 (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol 432.36 14679361 BXGC0042152 10-hydroxycamptothecin C20H16N2O5 HAWSQZCWOQZXHI-UHFFFAOYSA-N CCC1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)O InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3 364.11 4330531 CHEMBL90124 BXGC0042153 Senegalensin C25H26O6 KQLMUJOKBRYEHR-UHFFFAOYSA-N CC(=CCc1c2OC(Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C(O)(C)C)C InChI=1S/C25H26O6/c1-13(2)5-10-16-21(27)20-22(28)18(14-6-8-15(26)9-7-14)12-30-24(20)17-11-19(25(3,4)29)31-23(16)17/h5-9,12,19,26-27,29H,10-11H2,1-4H3 5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one 422.17 402594 CHEMBL565072 BXGC0042154 4-(2,4,4-Trimethylpentan-2-Yl)Phenol C14H22O ISAVYTVYFVQUDY-UHFFFAOYSA-N CC(c1ccc(cc1)O)(CC(C)(C)C)C InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3 4-(2,4,4-trimethylpentan-2-yl)phenol 206.17 8814 27L 50423506 CHEMBL259327 BXGC0042155 3-[6-O-(3-O-beta-D-Xylopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-galactopyranosyloxy]-4',5,7-trihydroxyflavone C32H38O19 PHKFQMUSOLODBO-NPGRQBJYSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C32H38O19/c1-10-19(37)28(50-30-24(42)20(38)15(36)8-45-30)26(44)31(47-10)46-9-17-21(39)23(41)25(43)32(49-17)51-29-22(40)18-14(35)6-13(34)7-16(18)48-27(29)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,28,30-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-, 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 726.2 21668680 BXGC0042156 Lycoposerramine F C16H25NO4 WMUIASLWVLLWKH-YTTOLDSJSA-N C[C@@H]1C[C@H]2CC(=O)[C@@]3(C4(C1)[C@]2(O)CCCN4(=O)CCC3)O InChI=1S/C16H25NO4/c1-11-8-12-9-13(18)15(20)5-3-7-17(21)6-2-4-14(12,19)16(15,17)10-11/h11-12,19-20H,2-10H2,1H3/t11-,12+,14+,15+,16?,17?/m1/s1 295.18 101751330 BXGC0042157 Abscisic Acid C15H20O4 JLIDBLDQVAYHNE-QHFMCZIYSA-N OC(=O)/C=C(\C=C\[C@]1(O)C(=CC(=O)CC1(C)C)C)/C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1 (2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid 264.14 643732 A9S BXGC0042158 3beta-hydroxy-(24r)-14alpha-methyl-5alpha-ergosta-9(11)-ene C29H50O ZMXCDKMPGLKEQN-OAFYUPPCSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h14,19-24,26,30H,8-13,15-18H2,1-7H3/t20-,21-,22+,23+,24-,26-,27+,28-,29+/m1/s1 414.39 14284314 BXGC0042159 Saccharumoside A C34H40O14 VGTBWTHKJXOATF-DIGBNQJTSA-N OCCCc1cc2[C@@H](CO)[C@@H](Oc2c(c1)OC)c1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H40O14/c1-42-24-14-19(6-8-22(24)37)33(41)45-16-27-28(38)29(39)30(40)34(47-27)46-23-9-7-18(13-25(23)43-2)31-21(15-36)20-11-17(5-4-10-35)12-26(44-3)32(20)48-31/h6-9,11-14,21,27-31,34-40H,4-5,10,15-16H2,1-3H3/t21-,27-,28-,29+,30-,31+,34-/m1/s1 672.24 56834589 CHEMBL1923078 BXGC0042160 2-ethylhexyl acetate C10H20O2 WOYWLLHHWAMFCB-UHFFFAOYSA-N CCCCC(COC(=O)C)CC InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3 172.15 7635 CHEMBL1879713 BXGC0042161 n.a C31H54O2 HPFQTBIDEWNXED-RXLNSLBGSA-N CC([C@]1(C)OC[C@](C1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C InChI=1S/C31H54O2/c1-20(2)31(9)18-27(5,19-33-31)21-12-16-29(7)22(21)10-11-24-28(6)15-14-25(32)26(3,4)23(28)13-17-30(24,29)8/h20-25,32H,10-19H2,1-9H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+,31+/m0/s1 458.41 BXGC0042162 metolachlor C15H22ClNO2 WVQBLGZPHOPPFO-UHFFFAOYSA-N COCC(N(c1c(C)cccc1CC)C(=O)CCl)C InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 283.13 4169 CHEMBL1884974 BXGC0042163 n.a C33H40O20 PWFJILMZPHBSAY-XEYVQFKVSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C33H40O20/c1-9-19(38)22(41)25(44)32(48-9)52-28-10(2)49-31(27(46)24(28)43)47-8-17-20(39)23(42)26(45)33(51-17)53-30-21(40)18-15(37)6-12(34)7-16(18)50-29(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-20,22-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17-,19-,20-, 756.21 BXGC0042164 Jasnufloside B C61H86O33 RMDFMCLBZOVSDV-RFBGRJRMSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OC[C@@H]([C@@H]2C[C@@H]([C@@H]([C@H]2COC(=O)C[C@@H]2C(=CO[C@H](/C/2=C/C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OC)C)OC(=O)C[C@@H]2C(=CO[C@H](/C/2=C/C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(= InChI=1S/C61H86O33/c1-9-26-30(34(53(77)80-6)21-85-56(26)92-59-50(74)47(71)44(68)38(16-62)89-59)13-41(65)83-19-24(4)29-12-37(88-43(67)15-32-28(11-3)58(87-23-36(32)55(79)82-8)94-61-52(76)49(73)46(70)40(18-64)91-61)25(5)33(29)20-84-42(66)14-31-27(10-2)57(86- methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3S,5S)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[(2R)-1-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S 1346.51 21668787 BXGC0042165 (+/-)-1-[2,4-Dihydroxy-3-(3-Hydroxy-2-Methoxy-3-Methylbutyl)-6-Methoxyphenyl]-3-(4-Hydroxyphenyl)Propenone C22H26O7 YXGBQKBRCDLZMP-JXMROGBWSA-N COC(C(Cc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC)O)(C)C InChI=1S/C22H26O7/c1-22(2,29-4)19(26)11-15-17(25)12-18(28-3)20(21(15)27)16(24)10-7-13-5-8-14(23)9-6-13/h5-10,12,19,23,25-27H,11H2,1-4H3/b10-7+ (E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methoxy-3-methylbutyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 402.17 11258152 CHEMBL481442 BXGC0042166 n.a C57H92O6 HXBSWIHOJJCVMG-SVDWUGCZSA-N CCCC/C=C\C=C\C=C/CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,14,16-21,23,25-30,54H,4-6,8,11,13,15,22,24,31 872.69 BXGC0042167 Withalongolide H C40H58O15 KWSCHTSFNFDQSG-IPAGGVPOSA-N OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H]3[C@]4([C@]2(C)C(=O)C=C[C@@H]4O)O3)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C40H58O15/c1-16-12-24(17(2)21-6-7-22-19-13-28-40(55-28)27(43)9-8-26(42)39(40,5)23(19)10-11-38(21,22)4)52-35(49)20(16)15-50-36-33(48)31(46)34(25(14-41)53-36)54-37-32(47)30(45)29(44)18(3)51-37/h8-9,17-19,21-25,27-34,36-37,41,43-48H,6-7,10-15H2,1-5H 778.38 56649370 CHEMBL1934460 BXGC0042168 n.a C32H38O14 BVDGQVAUJNUPGW-QOTDCGQOSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14-,20+,22-,23-,25+,26+,30+,31-,32+/m 646.23 BXGC0042169 n.a C20H26O6 ISNCBKDTMCCSDO-ZAFYOYIKSA-N CC(=CC(=O)O[C@@H]1[C@@H](O)/C(=C\CC[C@@]2([C@H]([C@H]3[C@H]1C(=C)C(=O)O3)O2)C)/C)C InChI=1S/C20H26O6/c1-10(2)9-13(21)24-16-14-12(4)19(23)25-17(14)18-20(5,26-18)8-6-7-11(3)15(16)22/h7,9,14-18,22H,4,6,8H2,1-3,5H3/b11-7-/t14-,15-,16-,17+,18-,20+/m0/s1 362.17 BXGC0042170 2,3-Dihydro-7-Hydroxy-2R*,3R*-Dimethyl-2-[4,8-Dimethyl-3(E),7-Nonadien-6-Onyl]Furo[3,2-C]Coumarin C24H28O5 VFFCJVAKVAWFMA-BAFNZYHESA-N C/C(=C\CC[C@@]1(C)Oc2c([C@H]1C)c(=O)oc1c2ccc(c1)O)/CC(=O)C=C(C)C InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h7-9,11,13,16,25H,6,10,12H2,1-5H3/b15-7+/t16-,24-/m1/s1 (2R,3R)-2-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one 396.19 11361458 CHEMBL460123 BXGC0042171 Kaempferol-3,7-diglucoside C27H30O16 XFFQVRFGLSBFON-YNORLFQWSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17+,18-,20+,21+,22-,23-,26+,27+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 610.15 11972390 BXGC0042172 EUPATOROXIN C20H24O8 QUSNLLJZMPVTTC-VMPITWQZSA-N C/C=C(/C(=O)OC1CC2(CO2)C2C(C3C1C(=C)C(=O)O3)(O)C1(C(C2O)O1)C)\C InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5+ 392.15 6376473 BXGC0042173 Cyclo-Tyr-Gly-Gly-Ala-Ala-Val C24H34N6O7 XMBYOZQFNHPCMB-UHFFFAOYSA-N OC1=NCC(=NC(C)C(=NC(C(=NC(C(=NC(C(=NC1)O)Cc1ccc(cc1)O)O)C(C)C)O)C)O)O InChI=1S/C24H34N6O7/c1-12(2)20-24(37)29-17(9-15-5-7-16(31)8-6-15)23(36)26-10-18(32)25-11-19(33)27-13(3)21(34)28-14(4)22(35)30-20/h5-8,12-14,17,20,31H,9-11H2,1-4H3,(H,25,32)(H,26,36)(H,27,33)(H,28,34)(H,29,37)(H,30,35) 518.25 362685 CHEMBL2002400 BXGC0042174 n.a C13H28 DXHBSDCNOWJBQW-CHWSQXEVSA-N CC[C@H](CCCC[C@H](C(C)C)C)C InChI=1S/C13H28/c1-6-12(4)9-7-8-10-13(5)11(2)3/h11-13H,6-10H2,1-5H3/t12-,13-/m1/s1 184.22 BXGC0042175 5-Hydroxy-1-(4-Hydroxyphenyl)Decan-3-One C16H24O3 FRMHHBSZEGRPOM-UHFFFAOYSA-N CCCCCC(CC(=O)CCc1ccc(cc1)O)O InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3 5-hydroxy-1-(4-hydroxyphenyl)decan-3-one 264.17 9795270 50364449 CHEMBL1950586 BXGC0042176 7-hydroxy-3-(4-hydroxybenzyl)-8-methoxychroman C17H18O4 CPKWBZLDPWJFPM-UHFFFAOYSA-N COc1c(O)ccc2c1OCC(C2)Cc1ccc(cc1)O InChI=1S/C17H18O4/c1-20-17-15(19)7-4-13-9-12(10-21-16(13)17)8-11-2-5-14(18)6-3-11/h2-7,12,18-19H,8-10H2,1H3 286.12 44445077 CHEMBL398848 BXGC0042177 Cycleanine C38H42N2O6 ANOXEUSGZWSCQL-UHFFFAOYSA-N COc1c(OC)cc2c3c1Oc1ccc(cc1)CC1N(C)CCc4c1c(Oc1ccc(CC3N(CC2)C)cc1)c(c(c4)OC)OC InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3 622.3 357329 CHEMBL1983719 BXGC0042178 6-O-E-pcoumaroyl scandoside methyl ester C26H30O13 ABYPZHZWILXERF-BYMAQSFPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@H]3OC(=O)/C=C/c2ccc(cc2)O)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4+/t16-,17-,19-,20+,21-,22+,23-,25+,26+/m1/s1 methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 550.17 44584784 50305812 CHEMBL506966 BXGC0042179 Atropine C17H23NO3 RKUNBYITZUJHSG-SPUOUPEWSA-N OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? 289.17 DB00572 50403547 CHEMBL517712 BXGC0042180 Quercetin 3-O-Rhamnopyranoside C21H20O11 OXGUCUVFOIWWQJ-GPTQEAJUSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21?/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 448.1 18604930 CHEMBL479232 BXGC0042181 baishouwubenzophenone C16H14O6 VWHLSTXEUJVCHE-UHFFFAOYSA-N CC(=O)c1ccc(c(c1O)C(=O)c1c(O)ccc(c1C)O)O InChI=1S/C16H14O6/c1-7-10(18)5-6-11(19)13(7)16(22)14-12(20)4-3-9(8(2)17)15(14)21/h3-6,18-21H,1-2H3 1-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone 302.08 3082748 BXGC0042182 Lachnoisoflavones A, (rac)- C20H16O6 HHQAAUSMOBNXFL-UHFFFAOYSA-N CC(=C)C1Cc2c(O1)c1c(cc2O)occ(c1=O)c1ccc(cc1O)O InChI=1S/C20H16O6/c1-9(2)16-6-12-15(23)7-17-18(20(12)26-16)19(24)13(8-25-17)11-4-3-10(21)5-14(11)22/h3-5,7-8,16,21-23H,1,6H2,2H3 352.09 51041993 CHEMBL1689270 BXGC0042183 trachelogenin C21H24O7 YFVZKLQNMNKWSB-BTYIYWSLSA-N COc1cc(ccc1OC)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1 (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 388.15 452855 CHEMBL491178 BXGC0042184 Lippiolide C30H46O4 XVOHBMBYVJHVEX-PVXVMCPWSA-N O=C1O[C@@H](C(=C)C)[C@H]2[C@@](C1)(C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](OC3)(C1(C)C)O)C InChI=1S/C30H46O4/c1-18(2)24-23-19-8-9-21-28(7,27(19,6)13-12-26(23,5)16-22(31)34-24)11-10-20-25(3,4)30(32)15-14-29(20,21)17-33-30/h19-21,23-24,32H,1,8-17H2,2-7H3/t19-,20+,21+,23+,24+,26+,27-,28-,29-,30-/m1/s1 470.34 50908706 CHEMBL1641870 BXGC0042185 (1R,3aS,8aS)-1,4,4,6-Tetramethyl-1,2,3,3a,4,5,7,8-octahydrocyclopenta[c]pentalene C15H24 ZRXJARPSARBQCO-OSAQELSMSA-N CC1=C2CC([C@H]3[C@]2(CC1)[C@H](C)CC3)(C)C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-13(15)14(3,4)9-12(10)15/h11,13H,5-9H2,1-4H3/t11-,13+,15-/m1/s1 (1R,3aS,8aS)-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-cyclopenta[h]pentalene 204.19 21574488 BXGC0042186 Pimelotide C C30H42O9 XRYQMTUHMOLDGS-STHVRRCPSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]6([C@@H]2O)O[C@](OC6=O)([C@@H]1[C@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17-,18-,19-,20+,21-,22+,23-,25+,26-,27+,28?,29-,30+/m1/s1 546.28 50900411 CHEMBL2376814 BXGC0042187 Dracunculifoside Q C20H28O9 VFLNNNCMFQVYCO-LNPOJXQCSA-N CCC[C@@H](O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C20H28O9/c1-3-4-11(2)28-20-19(26)18(25)17(24)15(29-20)10-27-16(23)8-6-12-5-7-13(21)14(22)9-12/h5-9,11,15,17-22,24-26H,3-4,10H2,1-2H3/b8-6+/t11-,15+,17+,18-,19+,20+/m0/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-pentan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 412.17 101165807 BXGC0042188 1H-Benzimidazol-2-Amine C7H7N3 JWYUFVNJZUSCSM-UHFFFAOYSA-N N=c1[nH]c2c([nH]1)cccc2 InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) 1H-benzimidazol-2-amine 133.06 13624 AX7 7960 CHEMBL305513 BXGC0042189 (2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyoxane-2-Carboxylic Acid C6H10O7 AEMOLEFTQBMNLQ-PKKLWIBTSA-N OC1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3-,4+,6?/m1/s1 (2S,3S,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 194.04 6602103 CHEMBL2068684 BXGC0042190 JERVINE C27H39NO3 CLEXYFLHGFJONT-WFJAZDIUSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H](C4C)NC[C@H](C2)C)C1)C InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16?,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 425.29 6093180 CHEMBL1717145 BXGC0042191 vescalagin C41H26O26 UDYKDZHZAKSYCO-KCPYMCPDSA-N O=C1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC2C2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)OC2[C@@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42 934.07 3002102 CHEMBL288949 BXGC0042192 Lonijaposide D C26H31NO13 SQWBLOVFMFTTHY-CUQQVVPFSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](CCCC(=O)O)cc(c1)C(=O)O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H31NO13/c1-2-15-16(6-5-13-8-14(23(34)35)10-27(9-13)7-3-4-19(29)30)17(24(36)37)12-38-25(15)40-26-22(33)21(32)20(31)18(11-28)39-26/h2,5-6,8-10,12,15-16,18,20-22,25-26,28,31-33H,1,3-4,7,11H2,(H2-,29,30,34,35,36,37)/b6-5+/t15-,16+,18-,20-,21+,22-, 565.18 56599664 CHEMBL1928042 BXGC0042193 alpha-Boswellic acid C30H48O3 BZXULBWGROURAF-SLLOXPBESA-N OC(=O)C1(C)C(O)CCC2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21?,22?,23?,26+,27?,28+,29+,30?/m0/s1 (6aR,6bS,8aR,12aR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 456.36 17750984 BXGC0042194 3,4-divanillyltetrahydrofuran C20H24O5 ROGUIJKVZZROIQ-UHFFFAOYSA-N COc1cc(ccc1O)CC1COCC1Cc1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3 344.16 182210 CHEMBL405043 BXGC0042195 methylphosphate CH5O4P CAAULPUQFIIOTL-UHFFFAOYSA-N COP(=O)(O)O InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4) 111.99 13130 KOP CHEMBL344340 BXGC0042196 n.a C30H46N2O NISGMKNSSUMSSN-DHXMEVIDSA-N CN[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C(=O)c1ccccc1)C)C InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3/t20-,22+,23+,24+,25-,26+,27+,29+,30-/m1/s1 450.36 BXGC0042197 dimethyl phthalate C10H10O4 NIQCNGHVCWTJSM-UHFFFAOYSA-N COC(=O)c1ccccc1C(=O)OC InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 dimethyl benzene-1,2-dicarboxylate 194.06 8554 50090983 CHEMBL323348 BXGC0042198 10-Deacetyltaxuyunnanine A C44H55NO13 OUZGCGZMZBOCBH-HGKICXJESA-N CCCCCC(=NC([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O InChI=1S/C44H55NO13/c1-7-8-11-20-31(48)45-33(26-16-12-9-13-17-26)35(50)40(53)56-28-22-44(54)38(57-39(52)27-18-14-10-15-19-27)36-42(6,37(51)34(49)32(24(28)2)41(44,4)5)29(47)21-30-43(36,23-55-30)58-25(3)46/h9-10,12-19,28-30,33-36,38,47,49-50,54H,7-8,11,20-2 805.37 5316384 CHEMBL420691 BXGC0042199 ACMC-20mqde C14H10O5 CKCXAMWUYPZVFL-UHFFFAOYSA-N CC(c1cc2c(o1)C(=O)c1c(C2=O)cccc1O)O InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3 258.05 4483899 CHEMBL486599 BXGC0042200 digiferruginol C15H10O4 JCZCSQSSSAHDCB-UHFFFAOYSA-N OCc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2 1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione 254.06 32209 CHEMBL495276 BXGC0042201 methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3-[(Z)-2-(3,4-dihydroxyphenyl)-1-methoxycarbonyl-vinyloxy]-4-hydroxy-phenyl]prop-2-enoyl]oxy-propanoate C29H26O12 GZHAFBZNQAVVPJ-YSTBVXBHSA-N COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O/C(=C\c1ccc(c(c1)O)O)/C(=O)OC)O InChI=1S/C29H26O12/c1-38-28(36)25(14-17-4-7-19(30)22(33)11-17)40-24-13-16(3-9-21(24)32)6-10-27(35)41-26(29(37)39-2)15-18-5-8-20(31)23(34)12-18/h3-14,26,30-34H,15H2,1-2H3/b10-6+,25-14-/t26-/m1/s1 566.14 129905773 BXGC0042202 Lonijaposide K C23H27NO11 BSOLHSZWRMTETL-ZHXJFFNMSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)CC(=O)O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H27NO11/c1-2-13-14(6-5-12-4-3-7-24(8-12)9-17(26)27)15(21(31)32)11-33-22(13)35-23-20(30)19(29)18(28)16(10-25)34-23/h2-8,11,13-14,16,18-20,22-23,25,28-30H,1,9-10H2,(H-,26,27,31,32)/b6-5+/t13-,14+,16-,18-,19+,20-,22+,23+/m1/s1 493.16 56599871 CHEMBL1928049 BXGC0042203 16-O-Oleoyl Danshenxinkun A C36H48O5 CKCNLHQWTDJDRS-QXMHVHEDSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C1=C(O)C(=O)c2c(C1=O)ccc1c2cccc1C)C InChI=1S/C36H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(37)41-25-27(3)32-34(38)30-24-23-28-26(2)20-19-21-29(28)33(30)36(40)35(32)39/h11-12,19-21,23-24,27,39H,4-10,13-18,22,25H2,1-3H3/b12-11- 560.35 CHEMBL473262 BXGC0042204 Sodium Benzoate C7H6O2.Na WXMKPNITSTVMEF-UHFFFAOYSA-M [O-]C(=O)c1ccccc1.[Na+] InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1 sodium;benzoate 121.03 517055 CHEMBL1356 BXGC0042205 withalongolide I C34H50O11 PRNFAKRMKREHJM-XYLPFXPVSA-N OC[C@H]1O[C@@H](O[C@H]2CC(=O)[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H]([C@H]3CC(=C(C(=O)O3)CO)C)C)C)C2)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H50O11/c1-16-10-25(44-31(42)21(16)13-35)17(2)22-6-7-23-20-5-4-18-11-19(43-32-30(41)29(40)28(39)26(14-36)45-32)12-27(38)34(18,15-37)24(20)8-9-33(22,23)3/h4,17,19-20,22-26,28-30,32,35-37,39-41H,5-15H2,1-3H3/t17-,19+,20-,22+,23-,24-,25+,26+,28+,2 634.34 56926205 CHEMBL1934461 BXGC0042206 Danshenxinkun A C18H16O4 MHCXKYJBQMJPRJ-UHFFFAOYSA-N OCC(C1=C(O)C(=O)c2c(C1=O)ccc1c2cccc1C)C InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19,21H,8H2,1-2H3 296.1 CHEMBL390741 BXGC0042207 (3R)-3beta,8,8-Trimethyl-6-methylene-3,3a,4,5,6,7,8,8abeta-octahydro-3aalpha,7alpha-methanoazulene-1(2H)-one C15H22O DAOLNGOJJZRASM-MPXAEWJHSA-N C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2C(=O)C[C@H]3C InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h10-11,13H,1,5-8H2,2-4H3/t10-,11+,13+,15+/m1/s1 218.17 12308774 BXGC0042208 6Z,9Z-Heneicosadiene C21H40 PKSRTLMYBDFSLD-OHNCOSGTSA-N CCCCCCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C21H40/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18,20-21H2,1-2H3/b13-11-,19-17- (6Z,9Z)-henicosa-6,9-diene 292.31 10979225 BXGC0042209 Taxezopidine A C26H36O9 OFABTNFZWMLARJ-TYYSKXEMSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](O)CC[C@@]2(C)C(OC(=O)C)[C@@H](C2=C(C3(C[C@@H]1C2(C)CO3)O)C)OC(=O)C InChI=1S/C26H36O9/c1-12-18(30)8-9-24(6)19(12)21(33-14(3)27)17-10-26(31)13(2)20(25(17,7)11-32-26)22(34-15(4)28)23(24)35-16(5)29/h17-19,21-23,30-31H,1,8-11H2,2-7H3/t17-,18-,19-,21+,22+,23?,24+,25?,26?/m0/s1 492.24 6326127 BXGC0042210 Taxayuntin D C47H50O14 SKICGKCRGMFJSZ-JUKOMDMISA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C InChI=1S/C47H50O14/c1-26-33(56-27(2)48)24-46(44(5,6)54)36(26)37(58-41(51)30-17-11-8-12-18-30)39(59-42(52)31-19-13-9-14-20-31)45(7)34(57-28(3)49)23-35-47(25-55-35,61-29(4)50)38(45)40(46)60-43(53)32-21-15-10-16-22-32/h8-22,33-35,37-40,54H,23-25H2,1-7H3/t33- 838.32 10418069 CHEMBL508109 BXGC0042211 4-Octylphenol C14H22O NTDQQZYCCIDJRK-UHFFFAOYSA-N CCCCCCCCc1ccc(cc1)O InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 4-octylphenol 206.17 15730 74109 CHEMBL195437 BXGC0042212 sarsasapogenone C27H42O3 CIBAPVLFORANSS-OBOJVYGLSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 414.31 160498 BXGC0042213 n.a C38H50O5 RGMBIPZRCRBSEK-TZQAHWOBSA-N C/C(=C\C[C@H]1C[C@@]2(CC=C(C)C)C(=C(C(=O)[C@@](C1(C)C)(C2=O)CC=C(C)C)C(=O)c1cccc(c1)O)O)/CCC=C(C)C InChI=1S/C38H50O5/c1-24(2)12-10-13-27(7)16-17-29-23-37(20-18-25(3)4)33(41)31(32(40)28-14-11-15-30(39)22-28)34(42)38(35(37)43,36(29,8)9)21-19-26(5)6/h11-12,14-16,18-19,22,29,39,41H,10,13,17,20-21,23H2,1-9H3/b27-16+/t29-,37-,38+/m0/s1 586.37 BXGC0042214 (9-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl) Acetate C18H18O7 YJOWXMGENDGFDH-UHFFFAOYSA-N CC(=O)OC1c2c(ccc3c2oc(=O)cc3)OC(C1OC(=O)C)(C)C InChI=1S/C18H18O7/c1-9(19)22-16-14-12(25-18(3,4)17(16)23-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3 (9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate 346.11 455806 CHEMBL340124 BXGC0042215 7-O-Galloyltricetiflavan C22H18O10 XQLJWQWRTLHKGO-UHFFFAOYSA-N Oc1cc(cc2c1CCC(O2)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C22H18O10/c23-13-7-11(31-22(30)10-5-16(26)21(29)17(27)6-10)8-19-12(13)1-2-18(32-19)9-3-14(24)20(28)15(25)4-9/h3-8,18,23-29H,1-2H2 442.09 11669392 CHEMBL498441 BXGC0042216 Trigoxyphin F C40H46O13 UAEKMRUKSIVWTE-XNFYJXMLSA-N CC(=O)O[C@H]1[C@H]2[C@H]3OC4(O[C@@]2([C@@H]([C@@H]([C@@]3(O4)C(=C)C)O)C)[C@H]2[C@@]([C@@H]([C@]1(C)OC(=O)c1ccccc1)OC(=O)C)(O)[C@H]([C@H](C2)C)OC(=O)C)c1ccccc1 InChI=1S/C40H46O13/c1-20(2)38-30(44)22(4)39-28-19-21(3)31(47-23(5)41)37(28,46)35(49-25(7)43)36(8,51-34(45)26-15-11-9-12-16-26)32(48-24(6)42)29(39)33(38)50-40(52-38,53-39)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,44,46H,1,19H2,2-8H3/t21-,22+,28+,29-,30-,31 734.29 46872821 CHEMBL1172567 BXGC0042217 N-methylacetamide C3H7NO OHLUUHNLEMFGTQ-UHFFFAOYSA-N CN=C(O)C InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5) 73.05 6582 CHEMBL11544 BXGC0042218 xanthumin C17H22O5 DPSCQKGSAHTWSP-UHFFFAOYSA-N CC(=O)CC(C1=CCC2C(CC1C)OC(=O)C2=C)OC(=O)C InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3 306.15 160533 CHEMBL1982362 BXGC0042219 Omphamurin C16H18O5 NUABNGXDPYIGQM-LBPRGKRZSA-N COc1cc(OC)c2c(c1C[C@@H](C(=C)C)O)oc(=O)cc2 InChI=1S/C16H18O5/c1-9(2)12(17)7-11-14(20-4)8-13(19-3)10-5-6-15(18)21-16(10)11/h5-6,8,12,17H,1,7H2,2-4H3/t12-/m0/s1 8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one 290.12 157112 CHEMBL3426683 BXGC0042220 (13S)-3-Hydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-One C18H22O2 DNXHEGUUPJUMQT-GUZDXLFXSA-N Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2=O)C InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14?,15?,16?,18-/m0/s1 (13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 270.16 6710658 CHEMBL32152 BXGC0042221 endiandric acid L, rel- C26H30O4 JEVKBOABRNPNLG-VLZOBNMESA-N OC(=O)/C=C/[C@H]1[C@@H]2C=C[C@@H]3[C@H]1C[C@H]1[C@@H]([C@H]2[C@@H]31)CCCCCc1ccc2c(c1)OCO2 InChI=1S/C26H30O4/c27-24(28)11-9-16-18-7-8-19-20(16)13-21-17(25(18)26(19)21)5-3-1-2-4-15-6-10-22-23(12-15)30-14-29-22/h6-12,16-21,25-26H,1-5,13-14H2,(H,27,28)/b11-9+/t16-,17-,18-,19+,20-,21-,25+,26-/m0/s1 406.21 56678990 50353026 CHEMBL1821989 BXGC0042222 Propranolol C16H21NO2 AQHHHDLHHXJYJD-UHFFFAOYSA-N OC(COc1cccc2c1cccc2)CNC(C)C InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol 259.16 4946 DB00571 25761 CHEMBL27 BXGC0042223 Dehydroapocavidine C20H17NO4 WGSMVBQMRKGVJX-UHFFFAOYSA-O COc1cc2CC[n+]3c(c2cc1O)c(C)c1c(c3)c2OCOc2cc1 InChI=1S/C20H17NO4/c1-11-13-3-4-17-20(25-10-24-17)15(13)9-21-6-5-12-7-18(23-2)16(22)8-14(12)19(11)21/h3-4,7-9H,5-6,10H2,1-2H3/p+1 336.12 9974201 CHEMBL3139877 BXGC0042224 1-Methyl-1-[(1alpha)-4-methyl-3-cyclohexenyl]ethyl 3-O,4-O,6-O-triacetyl-beta-D-glucopyranoside C22H34O9 MMAWDOHNXONWOF-UFOPBENGSA-N CC(=O)OC[C@H]1O[C@@H](OC([C@H]2CCC(=CC2)C)(C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O InChI=1S/C22H34O9/c1-12-7-9-16(10-8-12)22(5,6)31-21-18(26)20(29-15(4)25)19(28-14(3)24)17(30-21)11-27-13(2)23/h7,16-21,26H,8-11H2,1-6H3/t16-,17-,18-,19-,20-,21+/m1/s1 [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate 442.22 16099574 BXGC0042225 Crinan-11-one, 1,2-epoxy-3,7-dimethoxy-, (1.beta.,2.beta.,3.alpha.)- C18H19NO6 NSCVOKLFDCICAT-UHFFFAOYSA-N COC1CC2N3Cc4c(C2(C2C1O2)C(=O)C3)cc1c(c4OC)OCO1 InChI=1S/C18H19NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12,16-17H,4-7H2,1-2H3 345.12 628992 BXGC0042226 n.a C44H68O11 CUJFGSBWDMADEI-SNCDAFNHSA-N CO[C@H]1C[C@H](O[C@@H]2C(=CC[C@@H]3C[C@H](OC(=O)[C@@H]4[C@@](C(=CC=C[C@@H]2C)C)(O)C[C@H](OC)C(=C4)C)C[C@@]2(O3)C[C@H](O)[C@@H]([C@H](O2)C2CCCCC2)C)C)O[C@H]([C@@H]1O)C InChI=1S/C44H68O11/c1-25-13-12-14-28(4)44(48)24-37(50-8)27(3)19-34(44)42(47)52-33-20-32(18-17-26(2)40(25)53-38-21-36(49-7)39(46)30(6)51-38)54-43(22-33)23-35(45)29(5)41(55-43)31-15-10-9-11-16-31/h12-14,17,19,25,29-41,45-46,48H,9-11,15-16,18,20-24H2,1-8H3/t 772.48 BXGC0042227 (E)-4'-demethyl-6-methyleucomin C17H14O5 QQNUVAQAOFSXSN-IZZDOVSWSA-N Oc1ccc(cc1)/C=C/1\COc2c(C1=O)c(O)c(c(c2)O)C InChI=1S/C17H14O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-7,18-20H,8H2,1H3/b11-6+ (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]-6-methylchromen-4-one 298.08 44557156 CHEMBL1078177 BXGC0042228 neoprotosappanin C32H26O10 SVMSBSYDAWOPNJ-UNKWROQRSA-N Oc1ccc2c(c1)OC[C@]1([C@@H]2c2cc(O)c(cc2[C@H]1c1cc2c(cc1O)OC[C@]1([C@@H]2c2cc(O)c(cc2C1)O)O)O)O InChI=1S/C32H26O10/c33-14-1-2-15-26(4-14)42-12-32(40)29(15)17-7-24(37)25(38)8-18(17)30(32)19-5-20-27(9-21(19)34)41-11-31(39)10-13-3-22(35)23(36)6-16(13)28(20)31/h1-9,28-30,33-40H,10-12H2/t28-,29+,30+,31-,32-/m1/s1 (6aS,11bR)-2-[(6aS,7S,11bR)-3,6a,9,10-tetrahydroxy-7,11b-dihydro-6H-indeno[2,1-c]chromen-7-yl]-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol 570.15 11353625 BXGC0042229 Pentagalloylglucose C41H32O26 QJYNZEYHSMRWBK-ZZYOXLQRSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H 940.12 11600488 CHEMBL207164 BXGC0042230 1-DECENE C10H20 AFFLGGQVNFXPEV-UHFFFAOYSA-N CCCCCCCCC=C InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h3H,1,4-10H2,2H3 dec-1-ene 140.16 13381 CHEMBL3187990 BXGC0042231 Pyridine-2,3-Diol C5H5NO2 GGOZGYRTNQBSSA-UHFFFAOYSA-N Oc1ncccc1O InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) 3-hydroxy-1H-pyridin-2-one 111.03 28115 8LG 50431088 CHEMBL287899 BXGC0042232 Rel-Annosquatin-Ii C37H66O8 WAKFSRBZGHGMPD-OKPRCEDISA-N CCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H66O8/c1-3-4-13-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-15-12-10-8-6-5-7-9-11-14-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32-,33+,34-,35-,36-/m0/s1 638.48 57398789 CHEMBL1933124 BXGC0042233 Stevenin C16H12O5 MYVNFPJTNYAPDH-UHFFFAOYSA-N COc1cc2oc(=O)cc(c2cc1O)c1cccc(c1)O InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-3-2-4-10(17)5-9/h2-8,17-18H,1H3 6-hydroxy-4-(3-hydroxyphenyl)-7-methoxychromen-2-one 284.07 5321501 BXGC0042234 18-Nordehydroabiet-4(19)-ene C19H26 ZPQHNIHJSIZREW-HKUYNNGSSA-N C=C1CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C InChI=1S/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3/t17-,19-/m0/s1 (4aS,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene 254.2 44268166 CHEMBL12576 BXGC0042235 Annosquacin I C37H66O7 GHKXYVAVEAMUNF-SWWNTVRDSA-N CCCCCCCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-12-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-10-11-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30?,31+,32-,33+,34+,35+,36+/m0/s1 622.48 56655644 CHEMBL1933122 BXGC0042236 ginsenoside F2 C42H72O13 SWIROVJVGRGSPO-JBVRGBGGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28- (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-c 784.5 9918692 50317538 CHEMBL1095007 BXGC0042237 Ecdysterone C27H44O7 NKDFYOWSKOHCCO-MQMWGCQISA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1C2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 480.31 11081347 CHEMBL2354392 BXGC0042238 n.a C21H26N2O3 RXPRRQLKFXBCSJ-IZWFHCBGSA-N COC(=O)[C@@]1(O)CC2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3 InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20?,21+/m1/s1 354.19 BXGC0042239 Scutebarbatine L C33H41NO9 QLQRVRCHRRIMMB-ZDYHSNSLSA-N CC(=O)OC(C(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)/C=C/C1=CC(=O)OC1)C)C(C)C InChI=1S/C33H41NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,13-17,19,24,26-28,39H,8,12,18H2,1-7H3/b14-13+/t24-,26?,27+,28+,31-,32+,33+/m1/s1 [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate 595.28 24809974 CHEMBL3577080 BXGC0042240 3-(Furan-3-Yl)-3A,7-Dimethyl-3,4,5,6-Tetrahydro-2-Benzofuran-1-One C14H16O3 XYYAFLHHHZVPRN-UHFFFAOYSA-N CC1=C2C(=O)OC(C2(CCC1)C)c1cocc1 InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3 3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one 232.11 500095 CHEMBL1595442 BXGC0042241 cyclo(prolyl-valyl) C10H16N2O2 XLUAWXQORJEMBD-UHFFFAOYSA-N CC(C1N=C(O)C2N(C1=O)CCC2)C InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13) 3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 196.12 98951 BXGC0042242 1,3,5-trihydroxy-2-(2',2'-dimethyl-4'-isopropenyl)cyclopentanylxanthone C23H24O5 AUUIZUXRGRVPCU-GXTWGEPZSA-N CC(=C)[C@H]1C[C@@H](C(C1)(C)C)c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1 InChI=1S/C23H24O5/c1-11(2)12-8-14(23(3,4)10-12)18-16(25)9-17-19(21(18)27)20(26)13-6-5-7-15(24)22(13)28-17/h5-7,9,12,14,24-25,27H,1,8,10H2,2-4H3/t12-,14+/m0/s1 380.16 11245970 CHEMBL447199 BXGC0042243 PIMARIC ACID C18H28O2 AQMKARDJTJSPIX-UHFFFAOYSA-N CC1CCC2C(=C1)CCC1C2(C)CCCC1(C)C(=O)O InChI=1S/C18H28O2/c1-12-5-7-14-13(11-12)6-8-15-17(14,2)9-4-10-18(15,3)16(19)20/h11-12,14-15H,4-10H2,1-3H3,(H,19,20) 1,4a,7-trimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylic acid 276.21 20744630 BXGC0042244 7-(3,4-Dihydroxyphenyl)-5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)Heptan-3-One C20H24O6 MSLIBNPPWWCGPY-UHFFFAOYSA-N COc1cc(CCC(=O)CC(CCc2ccc(c(c2)O)O)O)ccc1O InChI=1S/C20H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,15,21,23-25H,2-3,6-7,12H2,1H3 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one 360.16 21577376 CHEMBL256966 BXGC0042245 n.a C44H52O24 ZUGAHUIFXWRTNA-IQLMWCANSA-N OC[C@@H]1O[C@H](O[C@H]([C@H]2O[C@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OC(=O)/C=C\c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C44H52O24/c1-18-31(54)33(56)35(58)42(62-18)66-38-37(60)41(61-13-12-21-4-9-24(48)27(51)16-21)67-40(39(38)64-29(52)10-5-19-2-7-22(46)25(49)14-19)44(68-43-36(59)34(57)32(55)28(17-45)63-43)65-30(53)11-6-20-3-8-23(47)26(50)15-20/h2-11,14-16,18,28,31-5 964.28 BXGC0042246 dehydrocorydalin C22H24NO4 RFKQJTRWODZPHF-UHFFFAOYSA-N COc1cc2CC[n+]3c(c2cc1OC)c(C)c1c(c3)c(OC)c(cc1)OC InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1 2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium 366.17 34781 CHEMBL1917176 BXGC0042247 Casuarinondiol C19H20O5 QYTZDHMMNGJCNX-ORAYPTAESA-N O[C@H]1CCC(=O)[C@H](O)Cc2cc(c3cc(C1)ccc3O)c(O)cc2 InChI=1S/C19H20O5/c20-13-3-6-18(23)19(24)10-12-2-5-17(22)15(9-12)14-8-11(7-13)1-4-16(14)21/h1-2,4-5,8-9,13,19-22,24H,3,6-7,10H2/t13-,19+/m0/s1 328.13 14704507 CHEMBL450805 BXGC0042248 Trigohownin A C40H46O13 CMGMKUFDWUSAQX-BJKYFUTKSA-N CC(=O)O[C@H]1[C@H]2[C@H]3OC4(O[C@@]2([C@@H]([C@@H]([C@@]3(O)C(=C)C)O4)C)[C@H]2[C@@]([C@@H]([C@]1(C)OC(=O)c1ccccc1)O)(OC(=O)C)[C@H]([C@H](C2)C)OC(=O)C)c1ccccc1 InChI=1S/C40H46O13/c1-20(2)37(46)31-22(4)38-28-19-21(3)30(47-23(5)41)39(28,49-25(7)43)35(45)36(8,52-34(44)26-15-11-9-12-16-26)32(48-24(6)42)29(38)33(37)51-40(50-31,53-38)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31 734.29 53356317 CHEMBL1784743 BXGC0042249 n.a C15H18N2O POPJONPBVXYYED-NHYWBVRUSA-N O=c1cccc2n1C[C@@H]1CCCN3[C@@H]1C2=CCC3 InChI=1S/C15H18N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,5-7,11,15H,2-4,8-10H2/t11-,15-/m0/s1 242.14 BXGC0042250 Ascorbic Acid C6H8O6.Na PPASLZSBLFJQEF-RXSVEWSESA-M OC[C@@H]([C@H]1OC(=O)C(=C1[O-])O)O.[Na+] InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1 175.02 23667548 CHEMBL591665 BXGC0042251 n.a C25H28O6 WNTGZUNFTPNYIX-BNHGWXODSA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(c(c1)O)O)/CC[C@H](C(=C)C)O InChI=1S/C25H28O6/c1-15(2)20(26)10-5-16(3)4-8-18-22(28)13-9-19(25(18)31)21(27)11-6-17-7-12-23(29)24(30)14-17/h4,6-7,9,11-14,20,26,28-31H,1,5,8,10H2,2-3H3/b11-6+,16-4+/t20-/m1/s1 424.19 BXGC0042252 Homoharringtonine C29H39NO9 HYFHYPWGAURHIV-UHFFFAOYSA-N COC(=O)CC(C(=O)OC1C(=CC23C1c1cc4OCOc4cc1CCN3CCC2)OC)(CCCC(O)(C)C)O InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3 545.26 3628 CHEMBL175858 BXGC0042253 Dihydrojasmonic Acid, Methyl Ester C13H22O3 KVWWIYGFBYDJQC-UHFFFAOYSA-N CCCCCC1C(CCC1=O)CC(=O)OC InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 methyl 2-(3-oxo-2-pentylcyclopentyl)acetate 226.16 102861 CHEMBL1530328 BXGC0042254 n.a C15H20 KFYISTOZYAKAPV-CYBMUJFWSA-N CC([C@H]1CCC(=C)c2c1cc(C)cc2)C InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,13H,4,6,8H2,1-3H3/t13-/m1/s1 200.16 BXGC0042255 1-(4-Hydroxy-3-Methoxyphenyl)-2-(4-(3-Hydroxyprop-1-Enyl)-2-Methoxyphenoxy)Propane-1,3-Diol C20H24O7 FYEZJIXULOZDRT-ONEGZZNKSA-N OC/C=C/c1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+ 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol 376.15 6443755 CHEMBL591231 BXGC0042256 1,4-Bis[[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy]-3,5-Dihydroxycyclohexane-1-Carboxylic Acid C25H24O12 IYXQRCXQQWUFQV-FCXRPNKRSA-N O=C(OC1C(O)CC(CC1O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+ 1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid 516.13 5316647 87457 CHEMBL1966984 BXGC0042257 Pterolinus J C17H18O5 JPDDZHNDOWJDCD-UHFFFAOYSA-N COc1cc2OCCC(c2cc1O)c1ccc(c(c1)OC)O InChI=1S/C17H18O5/c1-20-16-7-10(3-4-13(16)18)11-5-6-22-15-9-17(21-2)14(19)8-12(11)15/h3-4,7-9,11,18-19H,5-6H2,1-2H3 302.12 53354914 CHEMBL1801607 BXGC0042258 feigrisolide A C10H18O4 FZPDDULMNZBINH-KZVJFYERSA-N C[C@@H](C[C@@H]1CC[C@@H]([C@H](C(=O)O1)C)O)O InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8-,9-/m0/s1 (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one 202.12 11820158 BXGC0042259 n.a C20H32O3 HHAMKMUMKLXDFQ-DALQPLRMSA-N OC[C@H]1C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H32O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h13-16,21H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15-,16-,18+,19+,20-/m0/s1 320.24 21672231 CHEMBL3315238 BXGC0042260 Isocyclomulberrin C25H24O6 PWHGUSAQRRPLSJ-UHFFFAOYSA-N CC(=CC1Oc2cc(O)ccc2c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)C InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-6,8-11,19,26-28H,7H2,1-4H3 420.16 5316260 CHEMBL485976 BXGC0042261 n.a C21H18O13 DUBCCGAQYVUYEU-GXNYLJPESA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15+,16-,19-,21+/m1/s1 478.07 BXGC0042262 ferruginene C C22H30O3 LQECQNLKIZLVSL-PAMZHZACSA-N CC(=C)C(CCC(=C)[C@@H]1CCC(=C[C@H]1c1c(O)cc(cc1O)C)C)O InChI=1S/C22H30O3/c1-13(2)19(23)9-7-16(5)17-8-6-14(3)10-18(17)22-20(24)11-15(4)12-21(22)25/h10-12,17-19,23-25H,1,5-9H2,2-4H3/t17-,18+,19?/m0/s1 342.22 52951888 CHEMBL1775033 BXGC0042263 n.a C7H16O7 OXQKEKGBFMQTML-BIVRFLNRSA-N OC[C@H]([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7+/m1/s1 212.09 BXGC0042264 Chlorajapolide B C15H16O4 IIFNVNIPMCRQPC-YIEVAYSQSA-N O[C@H]1O[C@@H]2C3=C1[C@H]1C[C@H]1[C@]3(C)C[C@H]1C2=C(C)C(=O)O1 InChI=1S/C15H16O4/c1-5-9-8(18-13(5)16)4-15(2)7-3-6(7)10-11(15)12(9)19-14(10)17/h6-8,12,14,17H,3-4H2,1-2H3/t6-,7+,8-,12-,14-,15-/m0/s1 260.1 50993898 CHEMBL1668790 BXGC0042265 Fukanefuromarin D C24H28O5 NWTCYOAKBSTWBB-AFVAUOOZSA-N C/C(=C/C(=O)C=C(C)C)/CCC[C@@]1(C)Oc2c([C@H]1C)c(=O)oc1c2ccc(c1)O InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24-/m1/s1 (2R,3R)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one 396.19 9978057 CHEMBL516698 BXGC0042266 bonianic acid B C32H50O5 ZVKOTDKTSIZJGD-RCYNUSLWSA-N CC(=O)O[C@H]1CC[C@]23[C@H]([C@]1(C)C(=O)O)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=O)C(C)C)C)C InChI=1S/C32H50O5/c1-19(2)23(34)9-8-20(3)22-12-14-29(6)24-10-11-25-30(7,27(35)36)26(37-21(4)33)13-15-31(25)18-32(24,31)17-16-28(22,29)5/h19-20,22,24-26H,8-18H2,1-7H3,(H,35,36)/t20-,22-,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1 514.37 53356108 CHEMBL1802042 BXGC0042267 n.a C40H56O3 GGJXOKLFZGFBRI-YOCIEEBVSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O3/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40(43)38(8,9)25-15-26-39(40,10)42/h11-14,16-21,24,27,35,41-43H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,27-24+,30-16+,31-17+,32-20+,33-21+/ 584.42 BXGC0042268 Neophellamuretin C20H20O6 IPWPEUJWMOPJDG-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1OC(c1ccc(cc1)O)C(C2=O)O)O)C InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3 356.13 368925 CHEMBL1996298 BXGC0042269 4-senecioyloxymethyl-6,7-dimethoxycoumarin C17H18O6 FPXUNDFOZUOGBF-UHFFFAOYSA-N COc1cc2c(COC(=O)C=C(C)C)cc(=O)oc2cc1OC InChI=1S/C17H18O6/c1-10(2)5-16(18)22-9-11-6-17(19)23-13-8-15(21-4)14(20-3)7-12(11)13/h5-8H,9H2,1-4H3 318.11 21579664 CHEMBL76876 BXGC0042270 acetohydroxamic acid C2H5NO2 RRUDCFGSUDOHDG-UHFFFAOYSA-N ON=C(O)C InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) N-hydroxyacetamide 75.03 1990 DB00551 HAE 50099857 CHEMBL734 BXGC0042271 Loniphenyruviridoside C C25H28O12 JANONPLUBJJWRY-VOEIRARSSA-N C=C[C@H]1[C@@H](OC=C2[C@@H]1C[C@H](OC2=O)/C(=C(\C(=O)O)/O)/c1ccccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H28O12/c1-2-12-13-8-15(17(19(28)22(31)32)11-6-4-3-5-7-11)35-23(33)14(13)10-34-24(12)37-25-21(30)20(29)18(27)16(9-26)36-25/h2-7,10,12-13,15-16,18,20-21,24-30H,1,8-9H2,(H,31,32)/b19-17+/t12-,13-,15+,16-,18-,20+,21-,24+,25+/m1/s1 520.16 57398873 CHEMBL1928040 BXGC0042272 ERYCIBOSIDE D C29H32O16 MBQXDSLOXSDQHB-OGDBLOHPSA-N COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H32O16/c1-38-17-8-14(3-5-15(17)30)26(36)41-11-29(37)12-42-28(25(29)35)40-10-20-22(32)23(33)24(34)27(45-20)44-19-9-16-13(7-18(19)39-2)4-6-21(31)43-16/h3-9,20,22-25,27-28,30,32-35,37H,10-12H2,1-2H3/t20-,22-,23+,24-,25+,27-,28-,29-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate 636.17 46184812 CHEMBL1076760 BXGC0042273 katimborine C22H29NO11 ASAXLUXKTGJUKN-KNEOXYRNSA-N OC[C@H]1O[C@@H](Oc2cc(=O)n(c3c2cccc3)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C22H29NO11/c1-9-15(26)17(28)19(30)21(31-9)34-20-18(29)16(27)13(8-24)33-22(20)32-12-7-14(25)23(2)11-6-4-3-5-10(11)12/h3-7,9,13,15-22,24,26-30H,8H2,1-2H3/t9-,13+,15-,16+,17+,18-,19+,20+,21-,22+/m0/s1 483.17 56602472 CHEMBL1928407 BXGC0042274 2-deoxylycorine C16H17NO3 XKYSLILSDJBMCU-DAXOMENPSA-N O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1 271.12 441589 CHEMBL575125 BXGC0042275 Maoesin D C24H30O8 FUWZKRPAEKGTSW-MIWKWXCYSA-N CC(=O)OC[C@]1(C)[C@H](CC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3C=C[C@H](C1)C(=C)C2=O)OC(=O)C InChI=1S/C24H30O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h5-6,15-18,20,28-29H,1,7-11H2,2-4H3/t15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1 446.19 50901151 CHEMBL1641877 BXGC0042276 Gypenoside VN6 C47H78O18 ZHFXKWVRGIKIBN-CXKRXDECSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC(=O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(O)CC[C@H]([C@@H]2O)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O18/c1-20-30(51)32(53)34(55)39(61-20)65-37-36(64-40-35(56)33(54)31(52)25(18-48)62-40)24(50)19-60-41(37)63-28-12-13-44(6)26(42(28,2)3)11-15-45(7)27(44)17-23(49)29-21(9-14-46(29,45)8)47(59)16-10-22(38(47)57)43(4,5)58/h20-22,24-41,48,50-59H,9- (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(1S,2S,3R)-1,2-dihydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2 930.52 46850028 BXGC0042277 (+)-N-benzoylbuxahyrcanine C33H50N2O2 QYYVJMYMRMHFOG-CYBVICEPSA-N CN([C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@](C1)(O)CC[C@@H](C2(C)C)N=C(c1ccccc1)O)C)C)C InChI=1S/C33H50N2O2/c1-22(35(6)7)25-16-19-32(5)26-13-14-27-30(2,3)28(34-29(36)23-11-9-8-10-12-23)17-20-33(27,37)21-24(26)15-18-31(25,32)4/h8-12,15,22,25-28,37H,13-14,16-21H2,1-7H3,(H,34,36)/t22-,25+,26+,27-,28-,31+,32-,33-/m0/s1 506.39 11081720 50250633 CHEMBL469289 BXGC0042278 Chlorajapolide A C15H16O4 UGOMZSBOIHRNKE-BVWZFGMISA-N O=CC1=C2[C@@H](O)C3=C(C)C(=O)O[C@H]3C[C@]2([C@H]2[C@@H]1C2)C InChI=1S/C15H16O4/c1-6-11-10(19-14(6)18)4-15(2)9-3-7(9)8(5-16)12(15)13(11)17/h5,7,9-10,13,17H,3-4H2,1-2H3/t7-,9-,10+,13+,15+/m1/s1 260.1 50993826 CHEMBL1668789 BXGC0042279 Laevuflex C6H12O6 LKDRXBCSQODPBY-UHFFFAOYSA-N OCC1(O)OCC(C(C1O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2 180.06 3426 CHEMBL23954 BXGC0042280 kaempferol 3-O-rhamnoside C21H20O10 SOSLMHZOJATCCP-VVTWGIOXSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21?/m1/s1 432.11 22838616 CHEMBL2296345 BXGC0042281 Permethrin C21H20Cl2O3 RLLPVAHGXHCWKJ-UHFFFAOYSA-N ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate 390.08 40326 DB04930 CHEMBL1525 BXGC0042282 iriflophenone C13H10O5 AOJWDTJDEGSHOA-UHFFFAOYSA-N Oc1ccc(cc1)C(=O)c1c(O)cc(cc1O)O InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H (4-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone 246.05 11311158 CHEMBL443689 BXGC0042283 carpaine C28H50N2O4 AMSCMASJCYVAIF-QCVMBYIASA-N O=C1CCCCCCC[C@@H]2CC[C@@H]([C@@H](N2)C)OC(=O)CCCCCCC[C@@H]2CC[C@H](O1)[C@H](C)N2 InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1 478.38 442630 BXGC0042284 Maoesin C C24H32O9 AQPXLVZGLFFKCW-KCRXFRRKSA-N CC(=O)OC[C@]1(C)[C@H](CC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3[C@H](O)C[C@H](C1)C(=C)C2=O)OC(=O)C InChI=1S/C24H32O9/c1-11-14-7-15(27)17-22-6-5-16(33-13(3)26)21(4,9-31-12(2)25)18(22)20(29)24(30,32-10-22)23(17,8-14)19(11)28/h14-18,20,27,29-30H,1,5-10H2,2-4H3/t14-,15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1 464.2 50901150 CHEMBL1641885 BXGC0042285 2,5-dihydroxy-3-butyl-2,5-cyclohexadiene-1,4-dione C10H12O4 SXHSRMMHMDZHGC-UHFFFAOYSA-N CCCCC1=C(O)C(=O)C=C(C1=O)O InChI=1S/C10H12O4/c1-2-3-4-6-9(13)7(11)5-8(12)10(6)14/h5,11,14H,2-4H2,1H3 196.07 72195591 50078854 CHEMBL3416162 BXGC0042286 Rel-Annosquatin-I C37H66O8 RWJFJCUKDFQLBE-PPRJGXARSA-N CCCC[C@@H]([C@@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H66O8/c1-3-4-19-32(40)36(41)35-25-24-34(45-35)31(39)22-21-30(38)33-23-20-29(44-33)18-16-14-12-10-8-6-5-7-9-11-13-15-17-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29+,30-,31+,32-,33-,34-,35-,36-/m0/s1 638.48 57403970 CHEMBL1933123 BXGC0042287 2-Heneicosanone C21H42O VUVUIDMZOWHIIJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)C InChI=1S/C21H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)22/h3-20H2,1-2H3 henicosan-2-one 310.32 529805 BXGC0042288 Schisantherin A C30H32O9 UFCGDBKFOKKVAC-UHFFFAOYSA-N COc1cc2c(c(c1OC)OC)c1c(cc3c(c1OC)OCO3)CC(C(C2OC(=O)c1ccccc1)(C)O)C InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3 536.2 332607 CHEMBL1704343 BXGC0042289 n.a C82H50O52 MVSUDPQBKNOTEZ-GYMXBVAUSA-N Oc1c(O)c2c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@H](COC(=O)c2c(c1O)[C@@H]1[C@@H]2OC(=O)c4c1c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H]2OC(=O)c5cc(O)c(c(c5c5c(C(=O)OC[C@]2(O)OC(=O)c2c(c4c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c5O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)O[C@@H]3[C@H InChI=1S/C82H50O52/c83-13-1-8-19(45(93)40(13)88)20-9(2-14(84)41(89)46(20)94)75(117)133-71-70-67-33(32-37(78(120)129-67)28(54(102)64(112)58(32)106)27-36(80(122)132-70)26(52(100)62(110)53(27)101)23-12(5-17(87)44(92)49(23)97)76(118)134-82(71,124)7-126-72(8)1 1866.13 BXGC0042290 (R)-3-Ethyl-7-Hydroxy-6-Methoxyphthalide C11H12O4 CJPMLOYFDLJAKU-SSDOTTSWSA-N CC[C@H]1OC(=O)c2c1ccc(c2O)OC InChI=1S/C11H12O4/c1-3-7-6-4-5-8(14-2)10(12)9(6)11(13)15-7/h4-5,7,12H,3H2,1-2H3/t7-/m1/s1 (3R)-3-ethyl-7-hydroxy-6-methoxy-3H-2-benzofuran-1-one 208.07 25135575 CHEMBL490782 BXGC0042291 Peonidin-3-glucoside C22H22O11 ZZWPMFROUHHAKY-UHFFFAOYSA-O OCC1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)OC)O)O)C(C(C1O)O)O InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1 2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 464.13 14311151 BXGC0042292 Deoxybouvardin C40H48N6O9 VXVGFMUNENQGFW-LZQLRFBTSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)ccc3O)O InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50) 756.35 13361282 CHEMBL404613 BXGC0042293 N-methylcytisine C12H16N2O CULUKMPMGVXCEI-UHFFFAOYSA-N CN1CC2CC(C1)c1n(C2)c(=O)ccc1 InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3 204.13 234566 CHEMBL66191 BXGC0042294 Morelloflavone C30H20O11 GFWPWSNIXRDQJC-UHFFFAOYSA-N Oc1ccc(cc1)C1Oc2cc(O)cc(c2C(=O)C1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)O InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H 556.1 5319895 241952 CHEMBL63226 BXGC0042295 Lonijaposide G C24H29NO11 YEXJLSCDDBIEPB-DFEUVTCYSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](C)cc(c1)C(=O)[O-])C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H29NO11/c1-4-14-15(6-5-12-7-13(21(30)31)9-25(2)8-12)16(22(32)33-3)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h4-9,11,14-15,17-20,23-24,26-29H,1,10H2,2-3H3/b6-5+/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1 507.17 56599669 CHEMBL1928045 BXGC0042296 4,8-dihydroxy-2-isopropenyl-2,3-dihydro-5H-(1)benzofuro(2,3-b)furo(3,2-g)chromen-5-one C20H14O6 UVJBSWKDLJKBCL-UHFFFAOYSA-N CC(=C)C1Oc2c(C1)c(O)c1c(c2)oc2c(c1=O)c1c(o2)cc(cc1)O InChI=1S/C20H14O6/c1-8(2)12-6-11-14(24-12)7-15-17(18(11)22)19(23)16-10-4-3-9(21)5-13(10)25-20(16)26-15/h3-5,7,12,21-22H,1,6H2,2H3 350.08 51041994 CHEMBL1689271 BXGC0042297 phytane C20H42 GGYKPYDKXLHNTI-UHFFFAOYSA-N CCC(CCCC(CCCC(CCCC(C)C)C)C)C InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3 2,6,10,14-tetramethylhexadecane 282.33 12523 BXGC0042298 Cocarboxylase C12H18N4O7P2S AYEKOFBPNLCAJY-UHFFFAOYSA-O Cc1ncc(c(=N)[nH]1)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)O)O InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate 425.04 1132 TPP 92962 CHEMBL1236376 BXGC0042299 n.a C27H42O RQOCXCFLRBRBCS-QVAGODOJSA-N CC(C/C=C/[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,18-19,21,23-25,28H,7,11-17H2,1-5H3/b8-6+/t19-,21-,23+,24+,25+,26-,27+/m0/s1 382.32 BXGC0042300 n.a C59H42O34 AZBTYCNYKJMLCX-FAOOYVDXSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@]1(C)COC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c(c(c(c5c(C(=O)O[C@@]1(C)[C@]([C@]1(C)OC(=O)c6c([C@H]1O)c(O)c(c(c6)O)O)(OC(=O)c1cc(O)c(c(c1)O)O)C)cc(O)c(c5O)O)c(c(=O)o3)c42)O)O)O)O InChI=1S/C59H42O34/c1-56(90-49(80)13-5-18(60)34(67)19(61)6-13)12-87-51(82)15-9-22(64)36(69)39(72)25(15)28-32-30-31-33(55(86)89-46(30)44(77)42(28)75)29(43(76)45(78)47(31)88-54(32)85)26-16(10-23(65)37(70)40(26)73)53(84)93-58(56,3)59(4,92-50(81)14-7-20(62)35 1294.16 BXGC0042301 n.a C60H98O6 KFLGXLWVCMFBLH-UHFFFAOYSA-N C=CCCCCCCCCCCCCC#CCCC(=O)OC(COC(=O)CCC#CCCCCCCCCCCCCC=C)COC(=O)CCC#CCCCCCCCCCCCCC=C InChI=1S/C60H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h4-6,57H,1-3,7-42,49-56H2 2,3-di(nonadec-18-en-4-ynoyloxy)propyl nonadec-18-en-4-ynoate 914.74 44203468 BXGC0042302 Sporidesmin C18H20ClN3O6S2 QTONANGUNATZOU-UHFFFAOYSA-N COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3 473.05 317024 BXGC0042303 3-Butylidenephthalide C12H12O2 WMBOCUXXNSOQHM-UHFFFAOYSA-N CCCC=C1OC(=O)c2c1cccc2 InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3 3-butylidene-2-benzofuran-1-one 188.08 62368 BXGC0042304 3-Hexene-2,5-diol C6H12O2 AQSWYJHDAKIVIM-ONEGZZNKSA-N CC(/C=C/C(O)C)O InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h3-8H,1-2H3/b4-3+ (E)-hex-3-ene-2,5-diol 116.08 5363299 BXGC0042305 n.a C45H49NO13 TYLVGQKNNUHXIP-SEWFTMAUSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H](C(c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3, 811.32 71449052 CHEMBL2111849 BXGC0042306 4-Hydroxy-3-methoxyphenyl 2-O,6-O-bis(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside C27H26O16 ALQVLRVUHJFJAC-GNAGPYCMSA-N COc1cc(ccc1O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C27H26O16/c1-39-18-8-12(2-3-13(18)28)41-27-24(43-26(38)11-6-16(31)21(34)17(32)7-11)23(36)22(35)19(42-27)9-40-25(37)10-4-14(29)20(33)15(30)5-10/h2-8,19,22-24,27-36H,9H2,1H3/t19-,22-,23+,24-,27-/m1/s1 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(4-hydroxy-3-methoxyphenoxy)-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 606.12 102147465 BXGC0042307 n.a C60H96O29S UHKUFLHMYURPLP-JIICXJDHSA-M OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@]34[C@@]2(C)C[C@@H]([C@@H]4[C@](OC3=O)(C)C InChI=1S/C60H96O29S/c1-25(2)12-11-17-59(9)49-32(81-27(4)62)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(72)88-59)83-53-47(39(67)34(24-79-53)89-90(73,74)75)87-54-48(86-50-40(68)37(65)30(63)22-77-50)41(69)44(26(3)80-54)84-51-42(70)45( 1311.57 BXGC0042308 rutacridone epoxide C19H17NO4 YXQGLAPCZDYVLL-UHFFFAOYSA-N Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1 InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3 323.12 5281850 CHEMBL1968498 BXGC0042309 bassic acid C30H46O5 FJGGNIPUSLFYJJ-QJTVMKANSA-N OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2(C1=CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)/t19-,20-,22+,23-,26-,27-,28+,29+,30-/m0/s1 486.33 160465 CHEMBL2003237 BXGC0042310 Beta-(4-Hydroxyphenyl)Ethyl-4-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside C28H34O14 TXTPNFUSMTWSFE-JCJVHILYSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C28H34O14/c29-12-20-23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)22(35)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/b8-4+/t20-,22+,23-,24-,25+,26-,27+,28-/m1/s1 [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 594.19 51042201 50339147 CHEMBL1689257 BXGC0042311 Methyl cis-11-eicosenoate C21H40O2 RBKMRGOHCLRTLZ-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCCCCCC(=O)OC InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10- methyl (Z)-icos-11-enoate 324.3 5463047 BXGC0042312 lapidilectine B C21H22N2O4 GLOIILVAVSJIEX-LWILDLIXSA-N COC(=O)N1c2ccccc2[C@@]23[C@@]41CC[C@@]1(C[C@H]4C(=O)O3)C=CCN1CC2 InChI=1S/C21H22N2O4/c1-26-18(25)23-16-6-3-2-5-14(16)21-10-12-22-11-4-7-19(22)8-9-20(21,23)15(13-19)17(24)27-21/h2-7,15H,8-13H2,1H3/t15-,19+,20+,21+/m0/s1 366.16 12138542 CHEMBL1801887 BXGC0042313 Chlorajapolide C C15H18O3 MTQDWDRXGBDENC-RNKJKDHYSA-N OCC1=C2CC3=C(C)C(=O)O[C@H]3C[C@]2([C@H]2[C@@H]1C2)C InChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h9,11,13,16H,3-6H2,1-2H3/t9-,11-,13+,15+/m1/s1 246.13 50993899 CHEMBL1669180 BXGC0042314 Tanariflavanone C C30H36O7 YMILJRPIVTZKTL-OCFJWBBSSA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC(C(=C)C)O)O)/CCC=C(C)C InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)9-10-20-19(11-12-22(31)29(20)35)26-15-25(34)28-27(37-26)14-24(33)21(30(28)36)13-23(32)17(3)4/h7,9,11-12,14,23,26,31-33,35-36H,3,6,8,10,13,15H2,1-2,4-5H3/b18-9+/t23?,26-/m0/s1 (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-2,3-dihydrochromen-4-one 508.25 11398079 CHEMBL518874 BXGC0042315 1,4-dioxane C4H8O2 RYHBNJHYFVUHQT-UHFFFAOYSA-N O1CCOCC1 InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 88.05 31275 DB03316 DIO CHEMBL453716 BXGC0042316 Sanleng acid C18H34O5 KFPLVZLISLBBSJ-BUHFOSPRSA-N CCCCCCCCC(C(/C=C/C(CCCCC(=O)O)O)O)O InChI=1S/C18H34O5/c1-2-3-4-5-6-7-11-16(20)17(21)14-13-15(19)10-8-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ (E)-6,9,10-trihydroxyoctadec-7-enoic acid 330.24 5321100 BXGC0042317 5-methoxyindole-2-carboxylic acid C10H9NO3 YEBJVSLNUMZXRJ-UHFFFAOYSA-N COc1ccc2c(c1)cc([nH]2)C(=O)O InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13) 191.06 20401 CHEMBL23961 BXGC0042318 Paeonoside Decaacetate C47H50O26 NLVNWKWBXDAKIC-GHNQEIAISA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)C)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C47H50O26/c1-19(48)59-17-34-39(63-23(5)52)42(65-25(7)54)44(67-27(9)56)46(71-34)69-31-15-32(62-22(4)51)36-33(16-31)70-38(29-11-13-30(14-12-29)61-21(3)50)41(37(36)58)73-47-45(68-28(10)57)43(66-26(8)55)40(64-24(6)53)35(72-47)18-60-20(2)49/h11-16,34- [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate 1030.26 52952637 CHEMBL1774170 BXGC0042319 lactobionic acid C12H22O12 JYTUSYBCFIZPBE-AMTLMPIISA-N OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1 (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid 358.11 7314 CHEMBL3039602 BXGC0042320 Cycloshizukaol A C32H36O8 YSPXFYFVBVEVBW-WCQVQBNASA-N COC(=O)[C@]1(C)CC2=C3C=C(C(=O)[C@@H]([C@]3([C@H]3[C@@H]2C3)C)O)[C@](CC2=C3C=C1C(=O)[C@@H]([C@@]3(C)[C@H]1[C@@H]2C1)O)(C)C(=O)OC InChI=1S/C32H36O8/c1-29(27(37)39-5)11-15-13-7-17(13)32(4)20(15)10-22(24(34)26(32)36)30(2,28(38)40-6)12-16-14-8-18(14)31(3)19(16)9-21(29)23(33)25(31)35/h9-10,13-14,17-18,25-26,35-36H,7-8,11-12H2,1-6H3/t13-,14-,17-,18-,25+,26+,29-,30-,31+,32+/m1/s1 548.24 44240915 CHEMBL2368747 BXGC0042321 Beta-(3,4-Dihydroxyphenyl)Ethyl-6-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside C28H34O15 NSDMGXRVIBQWAN-FQMHKDNFSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@H](OCCc2ccc(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)COC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C28H34O15/c29-12-28(38)13-41-27(25(28)37)43-24-23(36)22(35)20(11-40-21(34)6-3-14-1-4-16(30)18(32)9-14)42-26(24)39-8-7-15-2-5-17(31)19(33)10-15/h1-6,9-10,20,22-27,29-33,35-38H,7-8,11-13H2/b6-3+/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1 [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 610.19 51042401 50339148 CHEMBL1689258 BXGC0042322 buprenorphine C29H41NO4 RMRJXGBAOAMLHD-AGMYMXDYSA-N CO[C@@]12CC[C@]3(C[C@@H]1[C@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26-,27-,28+,29+/m1/s1 467.3 9811785 50028147 BXGC0042323 Metaseglyptorin A C32H54O3 XKNFVOLVUYNREE-JEWLOWAJSA-N CCC(C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]([C@]3(C1)CCC(=O)O)C(O)(C)C)C)C InChI=1S/C32H54O3/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25(28(5,6)35)31(17-15-27(33)34)20-32(26,31)19-18-29(24,30)7/h22-26,35H,2,9-20H2,1,3-8H3,(H,33,34)/t22-,23?,24-,25+,26+,29-,30+,31-,32+/m1/s1 486.41 51040263 CHEMBL1689205 BXGC0042324 Tanariflavanone D C25H28O7 VALTWXVTFHGVHS-ILVSVAAVSA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)/CCC(C(=C)C)O InChI=1S/C25H28O7/c1-13(2)17(26)8-5-14(3)4-7-16-19(28)11-23-24(25(16)31)21(30)12-22(32-23)15-6-9-18(27)20(29)10-15/h4,6,9-11,17,22,26-29,31H,1,5,7-8,12H2,2-3H3/b14-4+/t17?,22-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one 440.18 11247668 CHEMBL499116 BXGC0042325 EUROABIENOL C25H34O8 FEMTVABTBAWCEK-YTBAPPOLSA-N COC(=O)[C@]1(C)CC[C@@H]([C@]2([C@H]1[C@H](OC(=O)C)[C@@H](O)c1c2c(O)cc(c1)C(C)C)C)OC(=O)C InChI=1S/C25H34O8/c1-12(2)15-10-16-19(17(28)11-15)25(6)18(32-13(3)26)8-9-24(5,23(30)31-7)22(25)21(20(16)29)33-14(4)27/h10-12,18,20-22,28-29H,8-9H2,1-7H3/t18-,20-,21+,22-,24+,25+/m0/s1 methyl (1R,4S,4aS,9S,10S,10aR)-4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate 462.23 46933232 CHEMBL1223332 BXGC0042326 sobrerol C10H18O2 OMDMTHRBGUBUCO-UHFFFAOYSA-N CC1=CCC(CC1O)C(O)(C)C InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8-9,11-12H,5-6H2,1-3H3 170.13 91463 CHEMBL2228862 BXGC0042327 Schisandrin C C22H24O6 HTBWBWWADZJXID-TXEJJXNPSA-N COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c2c(c3)OCO2)C)cc2c1OCO2 InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+ 384.16 443027 CHEMBL437412 BXGC0042328 n.a C15H24O2 AHJPSRZCTZKFJR-KYFQHEKYSA-N CC([C@H]1CCC(=C)[C@@H]2[C@@H]1[C@H]1O[C@]1(C[C@H]2O)C)C InChI=1S/C15H24O2/c1-8(2)10-6-5-9(3)12-11(16)7-15(4)14(17-15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11-,12+,13-,14-,15+/m1/s1 236.18 BXGC0042329 Pterolinus E C17H18O6 AKHDQNNOJBGYAP-VVVCHXIZSA-N COC1=CC(=O)C(=CC1=O)[C@H]([C@H](c1ccc(c(c1)O)OC)O)C InChI=1S/C17H18O6/c1-9(11-7-14(20)16(23-3)8-12(11)18)17(21)10-4-5-15(22-2)13(19)6-10/h4-9,17,19,21H,1-3H3/t9-,17-/m1/s1 318.11 53354911 CHEMBL1801602 BXGC0042330 Juarezic Acid C11H10O2 FEIQOMCWGDNMHM-KBXRYBNXSA-N OC(=O)/C=C/C=C/c1ccccc1 InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)/b8-4+,9-5+ (2E,4E)-5-phenylpenta-2,4-dienoic acid 174.07 1549512 CHEMBL1095566 BXGC0042331 Lonijaposide M C25H31NO11 UEEFSWPSRLSUQJ-NOMYRAODSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)CCCC(=O)O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H31NO11/c1-2-15-16(8-7-14-5-3-9-26(11-14)10-4-6-19(28)29)17(23(33)34)13-35-24(15)37-25-22(32)21(31)20(30)18(12-27)36-25/h2-3,5,7-9,11,13,15-16,18,20-22,24-25,27,30-32H,1,4,6,10,12H2,(H-,28,29,33,34)/b8-7+/t15-,16+,18-,20-,21+,22-,24+,25+/m1/s1 521.19 56599874 CHEMBL1928051 BXGC0042332 acerogenin C C19H20O3 DMCJCKWHLCLVNV-UHFFFAOYSA-N O=C1CCCCc2ccc(c(c2)Oc2ccc(CC1)cc2)O InChI=1S/C19H20O3/c20-16-4-2-1-3-15-8-12-18(21)19(13-15)22-17-10-6-14(5-9-16)7-11-17/h6-8,10-13,21H,1-5,9H2 296.14 10040223 CHEMBL589990 BXGC0042333 n.a C20H18O6 GGHDLVXWIPWSLS-OAHLLOKOSA-N CC(=C)[C@@H](Cc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)O InChI=1S/C20H18O6/c1-10(2)15(22)7-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)11-3-5-12(21)6-4-11/h3-6,8-9,15,21-24H,1,7H2,2H3/t15-/m1/s1 5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-3-(4-hydroxyphenyl)chromen-4-one 354.11 BXGC0042334 1,3-Bis(4-Hydroxyphenyl)Pent-4-En-1-One C17H16O3 AVGYGUNTLQSTKJ-UHFFFAOYSA-N C=CC(c1ccc(cc1)O)CC(=O)c1ccc(cc1)O InChI=1S/C17H16O3/c1-2-12(13-3-7-15(18)8-4-13)11-17(20)14-5-9-16(19)10-6-14/h2-10,12,18-19H,1,11H2 1,3-bis(4-hydroxyphenyl)pent-4-en-1-one 268.11 44575609 CHEMBL471605 BXGC0042335 n.a C21H20O12 DCYOADKBABEMIQ-YIFFCZEQSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21+/m0/s1 5,7-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 464.1 16103933 BXGC0042336 7-Amino-4-Hydroxynaphthalene-2-Sulfonic Acid C10H9NO4S KYARBIJYVGJZLB-UHFFFAOYSA-N Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15) 7-amino-4-hydroxynaphthalene-2-sulfonic acid 239.03 6868 50206424 CHEMBL220259 BXGC0042337 9,11alpha,14-Trihydroxygorgosterol C30H50O4 BQQUBWUPAMCHQW-JUSGRWLWSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@]2(O)[C@H](O)C[C@]2([C@@]3(O)CC[C@@H]2[C@@H]([C@H]2C[C@]2(C)[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C30H50O4/c1-17(2)19(4)26(5)15-23(26)18(3)22-11-13-29(33)24-9-8-20-14-21(31)10-12-27(20,6)30(24,34)25(32)16-28(22,29)7/h8,17-19,21-25,31-34H,9-16H2,1-7H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-,28+,29+,30-/m0/s1 (3S,8S,9R,10S,11R,13R,14R,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,11,14-tetrol 474.37 10961762 BXGC0042338 (3S,6S,8R,10R,12R,14R)-17-((S)-1-Hydroxy-1,5-Dimethyl-Hex-4-Enyl)-4,4,8,10,14-Pentamethyl-Hexadecahydro-Cyclopenta[A]Phenanthrene-3,6,12-Triol C30H52O4 SHCBCKBYTHZQGZ-BPPFZSPTSA-N CC(=CCC[C@@](C1CC[C@@]2(C1[C@H](O)CC1[C@@]2(C)C[C@@H](C2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21+,22?,23+,24?,25?,27-,28-,29-,30+/m1/s1 (3S,6S,8R,10R,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 476.39 24996147 50077652 CHEMBL28423 BXGC0042339 Terbutaline C12H19NO3 XWTYSIMOBUGWOL-UHFFFAOYSA-N OC(c1cc(O)cc(c1)O)CNC(C)(C)C InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol 225.14 5403 DB00871 25770 CHEMBL1760 BXGC0042340 1,8-Dihydroxy-3-Methyl-4A,9A-Dihydroanthracene-9,10-Dione C15H12O4 RJOOIZGQOJJWMS-UHFFFAOYSA-N CC1=CC2C(C(=C1)O)C(=O)c1c(C2=O)cccc1O InChI=1S/C15H12O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,9,13,16-17H,1H3 1,8-dihydroxy-3-methyl-4a,9a-dihydroanthracene-9,10-dione 256.07 24867638 CHEMBL443640 BXGC0042341 Trigoxyphin A C34H34O9 XVFFINDRMYVYJL-PULFBTHPSA-N O=C(c1ccccc1)O[C@H]1[C@@H](C)[C@@]23OC4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)C)O4)c1ccccc1 InChI=1S/C34H34O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-16,19,22-23,25-27,29,37-38H,1H2,2-5H3/t19-,22-,23+,25+,26+,27-,29-,30+,31-,32+,33+,34?/m1 586.22 46872584 CHEMBL1172562 BXGC0042342 n.a C21H20O7 ZDZUEPRTVMKVKZ-UHFFFAOYSA-N O=CCc1c(OC)cc(c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)O InChI=1S/C21H20O7/c1-10(2)4-5-11-13(23)8-16-18(19(11)25)20(26)17-12(6-7-22)15(27-3)9-14(24)21(17)28-16/h4,7-9,23-25H,5-6H2,1-3H3 384.12 BXGC0042343 gigantetronenin C37H66O6 HASWAOYLTAODRS-VKJZEEHVSA-N CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-33(38)34(39)26-27-35(40)36-28-25-32(43-36)23-20-17-15-16-19-22-31-29-30(2)42-37(31)41/h14,18,29-30,32-36,38-40H,3-13,15-17,19-28H2,1-2H3/b18-14-/t30-,32+,33+,34+,35-,36-/m0/s1 606.49 5470005 CHEMBL501337 BXGC0042344 2',3'-Dihydrosalannin C34H46O9 SIEHUSRDVBNRGT-GRBUMBGESA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)C(CC)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C InChI=1S/C34H46O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h10-11,15,17,21-25,28-30H,9,12-14,16H2,1-8H3/t17?,21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s 598.31 52952323 CHEMBL1774400 BXGC0042345 9-Acetoxythymol 3-O-Tiglate C17H22O4 NZQYJWRRXAUWML-WUXMJOGZSA-N C/C=C(/C(=O)Oc1cc(C)ccc1C(COC(=O)C)C)\C InChI=1S/C17H22O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9,13H,10H2,1-5H3/b12-6+ [2-(1-acetyloxypropan-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate 290.15 11808409 CHEMBL1795992 BXGC0042346 1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene C15H24 FVWQAXRELOCFSV-AZDRRDCDSA-N C/C/1=C/C/C=C(/C)\C/C=C\C(CC1)(C)C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-8,11H,5,9-10,12H2,1-4H3/b11-6-,13-7-,14-8- (1Z,4Z,7Z)-1,5,9,9-tetramethylcycloundeca-1,4,7-triene 204.19 5368784 BXGC0042347 grandilodine C C21H20N2O5 STACHDUHGOCYFP-RKTMXUFFSA-N COC(=O)N1c2ccccc2[C@@]23[C@@]41CC[C@@]1(C[C@H]4C(=O)O3)C=CC(=O)N1CC2 InChI=1S/C21H20N2O5/c1-27-18(26)23-15-5-3-2-4-13(15)21-10-11-22-16(24)6-7-19(22)8-9-20(21,23)14(12-19)17(25)28-21/h2-7,14H,8-12H2,1H3/t14-,19+,20+,21+/m0/s1 380.14 56662978 CHEMBL1801886 BXGC0042348 n.a C31H32O16 XVRZYODGITYIQZ-CACQTGHNSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)C(CC(=O)O)(O)C InChI=1S/C31H32O16/c1-30(42,15-24(36)37)28(40)47-27-22(45-25(38)9-5-16-3-7-18(32)20(34)11-16)13-31(43,29(41)44-2)14-23(27)46-26(39)10-6-17-4-8-19(33)21(35)12-17/h3-12,22-23,27,32-35,42-43H,13-15H2,1-2H3,(H,36,37)/b9-5+,10-6+/t22-,23-,27-,30?,31+/m1/s1 660.17 CHEMBL446012 BXGC0042349 17-Deoxoestrone C18H24O HJKVPZJVBHWFCQ-BDXSIMOUSA-N Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m1/s1 (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol 256.18 5888 50410523 CHEMBL261406 BXGC0042350 3,5-Di-O-galloyl-4-O-digalloylquinic acid C35H28O22 IECIGJUPCKCYMX-JHZIIMIVSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)CC(C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)(O)C(=O)O InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/t23-,24-,29?,35?/ (3R,5R)-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-1-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid 800.11 442676 BXGC0042351 Hexyl propionate C9H18O2 GOKKOFHHJFGZHW-UHFFFAOYSA-N CCCCCCOC(=O)CC InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3 158.13 88454 CHEMBL3186132 BXGC0042352 procyanidin A2 C30H24O12 NSEWTSAADLNHNH-UAFVEXHRSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H](C2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26?,27-,29-,30+/m1/s1 576.13 44460468 CHEMBL81646 BXGC0042353 Caesalpinin MK C24H32O6 FOYRDDNHAXUWDF-GBOSRWDWSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1C[C@@H]2OC(=O)C)O)(C)C InChI=1S/C24H32O6/c1-13-16-8-10-28-19(16)12-18-17(13)11-21(30-15(3)26)24(27)22(4,5)9-7-20(23(18,24)6)29-14(2)25/h8,10,17-18,20-21,27H,1,7,9,11-12H2,2-6H3/t17-,18-,20-,21-,23-,24+/m0/s1 [(1S,4aR,5S,6aR,11aS,11bS)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 416.22 11339032 BXGC0042354 Trigohownin D C42H48O14 SXKWHGICTJDZFH-ZZWHEEIISA-N CC(=O)O[C@H]1[C@@H]2[C@@]3(OC4(O[C@H]2[C@]([C@H]([C@H]3C)OC(=O)C)(O4)C(=C)C)c2ccccc2)[C@H]2[C@@]([C@@H]([C@]1(C)O)OC(=O)C)(OC(=O)c1ccccc1)[C@H]([C@H](C2)C)OC(=O)C InChI=1S/C42H48O14/c1-21(2)39-33(50-25(6)44)23(4)40-30-20-22(3)32(49-24(5)43)41(30,54-36(47)28-16-12-10-13-17-28)37(52-27(8)46)38(9,48)34(51-26(7)45)31(40)35(39)53-42(55-39,56-40)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30-,31- 776.3 53262784 CHEMBL1784744 BXGC0042355 Guaianolide C15H20O4 SKXYOUKPVUIPFP-HTZLXXLYSA-N O=C1O[C@@H]2[C@@H](C1=C)C[C@@H]1C(=CC[C@]1(C)O)[C@](C2)(C)O InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12+,14+,15-/m1/s1 (3aS,5R,8S,8aR,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,7,8a,9,9a-hexahydroazuleno[6,5-b]furan-2-one 264.14 50941544 CHEMBL1644098 BXGC0042356 Phenethyl butyrate C12H16O2 WFNDDSQUKATKNX-UHFFFAOYSA-N CCCC(=O)OCCc1ccccc1 InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 192.12 7658 CHEMBL3187974 BXGC0042357 Foliasalacin C C30H50O2 MYXJRIRCSDRPPU-PYFPDXFRSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(C[C@@H]([C@@]12C)O)C)C)C InChI=1S/C30H50O2/c1-25(2)15-16-27(5)18-24(32)30(8)19(20(27)17-25)9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,30)7/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27+,28-,29+,30-/m0/s1 (3S,4aR,6aR,6bS,7S,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,7-diol 442.38 101863237 BXGC0042358 1,3-DIISOPROPYLBENZENE C12H18 UNEATYXSUBPPKP-UHFFFAOYSA-N CC(c1cccc(c1)C(C)C)C InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3 1,3-di(propan-2-yl)benzene 162.14 7450 50409536 CHEMBL31352 BXGC0042359 Ardisianoside D C46H76O16 DYAQVNOJMUMVBF-XKXSQMESSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C46H76O16/c1-40(2)14-15-45-21-58-46(27(45)16-40)13-9-26-42(5)11-10-29(41(3,4)25(42)8-12-43(26,6)44(46,7)17-28(45)49)61-37-35(55)32(52)24(20-57-37)60-39-36(33(53)31(51)23(18-47)59-39)62-38-34(54)30(50)22(48)19-56-38/h22-39,47-55H,8-21H2,1-7H3/t22- 884.51 16109774 CHEMBL268688 BXGC0042360 Anthralin C14H10O AUKRYONWZHRJRE-UHFFFAOYSA-N Oc1c2ccccc2cc2c1cccc2 InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H anthracen-9-ol 194.07 10731 BXGC0042361 n.a C33H54O2 XANCISIMFMVUPX-CAVXGYIDSA-N CC(=O)O[C@H]1CC[C@]23[C@@H](C1(C)C)CC[C@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@H](CC[C@H](C(=C)C)C)C)C InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h22-23,25-28H,1,10-20H2,2-9H3/t22-,23+,25-,26-,27-,28+,30-,31+,32-,33+/m1/s1 482.41 BXGC0042362 Brevipolide B C23H24O8 HEYOPWSFHOXZQH-SOBDBXMASA-N O=C(OC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]1CC=CC(=O)O1)OC(=O)C)C)/C=C\c1ccc(cc1)O InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8-/t13?,17-,18-,19+,23-/m0/s1 [1-[(1S,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 428.15 44178755 CHEMBL1088630 BXGC0042363 Cyperol C15H24O APWLDLGOYJHNIK-ATFAPYMMSA-N CC(=C)[C@@H]1CC[C@@]2(C(=C(C)C(CC2)O)C1)C InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12,14,16H,1,5-9H2,2-4H3/t12-,14?,15+/m1/s1 220.18 5316282 CHEMBL2268859 BXGC0042364 n.a C19H22O4 PKEGICXVZMKJPR-UHFFFAOYSA-N OCC(C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20,22H,4-5,8-9H2,1-3H3 314.15 CHEMBL1209715 BXGC0042365 (4R,12Bs)-7,9-Dimethoxy-3-Methyl-2,4,7A,13-Tetrahydro-1H-4,12-Methanobenzofuro[3,2-E]Isoquinoline C19H21NO3 FQXXSQDCDRQNQE-WRGHYRGKSA-N COC1=CC=C2[C@@]34C1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18?,19+/m1/s1 (4R,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 311.15 5321926 CHEMBL1318110 BXGC0042366 SARRACENIN C11H14O5 QGBCGMGBGAHJIT-UHFFFAOYSA-N COC(=O)C1=COC2C3C1CC(O2)OC3C InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3 226.08 427877 CHEMBL1982244 BXGC0042367 Turmerone C15H22O FZPYMZUVXJUAQA-ZDUSSCGKSA-N CC(=CC(=O)C[C@@H](C1=CCC(=CC1)C)C)C InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,8-9,13H,6-7,10H2,1-4H3/t13-/m0/s1 (6S)-2-methyl-6-(4-methylcyclohexa-1,4-dien-1-yl)hept-2-en-4-one 218.17 14367555 CHEMBL2272665 BXGC0042368 Sodium Maleate C4H4O4.2Na MSJMDZAOKORVFC-UAIGNFCESA-L [O-]C(=O)/C=C\C(=O)[O-].[Na+].[Na+] InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1-;; disodium;(Z)-but-2-enedioate 114 6364608 CHEMBL449139 BXGC0042369 n.a C21H20O11 YPWHZCPMOQGCDQ-CXWQUDHASA-N OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21?/m1/s1 448.1 10275538 50366927 CHEMBL1159471 BXGC0042370 endiandric acid K, rel- C22H24O4 SMOQNODVPACIFX-CZWRZWPQSA-N OC(=O)[C@H]1[C@H]2C=C[C@@H]3[C@@H]1C[C@H]1[C@@H]([C@@H]2[C@@H]31)CCCc1ccc2c(c1)OCO2 InChI=1S/C22H24O4/c23-22(24)21-14-6-5-13-16(21)9-15-12(19(14)20(13)15)3-1-2-11-4-7-17-18(8-11)26-10-25-17/h4-8,12-16,19-21H,1-3,9-10H2,(H,23,24)/t12-,13+,14-,15-,16-,19-,20-,21-/m0/s1 352.17 56675688 50353032 CHEMBL1821988 BXGC0042371 Millewanin G C25H26O7 FSQKKJIBNQATIX-UHFFFAOYSA-N CC(=CCc1c(O)c(CC(C(=C)C)O)c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)23(30)21-24(31)17(11-32-25(15)21)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-8-(3-methylbut-2-enyl)chromen-4-one 438.17 11662094 50250224 CHEMBL522471 BXGC0042372 n.a C42H66O15 CTWMGJMDAUJZDO-BYYPMELYSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](OC[C@H]([C@H]2O)O)O[C@@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3C[C@@](C)(CC2)C(=O)OC)C(=O)O)C)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)56-34-32(28(46)23(45)19-54-34)57-33-31(49)30(48)29(47)24(18-43)55-33/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23-,24+, 810.44 BXGC0042373 N,N-Dimethyldodecan-1-Amine Oxide C14H31NO SYELZBGXAIXKHU-UHFFFAOYSA-N CCCCCCCCCCCCN(=O)(C)C InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 N,N-dimethyldodecan-1-amine oxide 229.24 15433 DB04147 LDA 50327308 CHEMBL1233973 BXGC0042374 n.a C18H16O8 GAQXTAWZNDSRDE-BAXHPOPBSA-N OC(=O)C[C@H](c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)2-6-18(25)26-16(9-17(23)24)11-3-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,23,24)/b6-2+/t16-/m1/s1 360.08 BXGC0042375 Tiliroside C30H26O13 DVGGLGXQSFURLP-PGMOAVLWSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26?,27?,30+/m1/s1 [(2R,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 594.14 44258863 BXGC0042376 Picropodophyllotoxin C22H22O8 YJGVMLPVUAXIQN-HAEOHBJNSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 (5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 414.13 72435 CHEMBL283120 BXGC0042377 cerebroside C38H73NO8 BDGGMKFFYWPIFU-RVGPXRCNSA-N CCCCCCCCCCCCC/C=C\C(C(N=C(CCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C38H73NO8/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/b27-25-/t31?,32?,33-,35+,36+,37-,38- N-[(Z)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetradecanamide 671.53 53481406 BXGC0042378 n.a C19H24N2O3 PANDVJNMJNDSCF-LIRRHRJNSA-N CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCc1c3cc(C(=N)O)c(c1)OC InChI=1S/C19H24N2O3/c1-23-14-4-3-13-6-8-21-7-5-12-9-17(24-2)15(18(20)22)10-16(12)19(13,21)11-14/h3,9-10,14H,4-8,11H2,1-2H3,(H2,20,22)/t14-,19-/m0/s1 328.18 BXGC0042379 2,3-bis(3'-hydroxybenzyl)butane-1,4-diol C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N OC[C@@H]([C@@H](Cc1cccc(c1)O)CO)Cc1cccc(c1)O InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 302.15 115089 CHEMBL471076 BXGC0042380 13,20-Epoxy-3,11beta,12alpha-trihydroxy-15beta-(propionyloxy)-2,16-dioxopicrasa-3-ene-21-oic acid methyl ester C24H30O11 JMNCUIIGFZOUJI-WUXZYLOCSA-N CCC(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](OC3)(C(=O)OC)[C@H]([C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=C(C(=O)C1)O)C)C)O)O InChI=1S/C24H30O11/c1-5-13(26)35-16-18-23-8-33-24(18,21(31)32-4)19(29)15(28)17(23)22(3)7-11(25)14(27)9(2)10(22)6-12(23)34-20(16)30/h10,12,15-19,27-29H,5-8H2,1-4H3/t10-,12+,15+,16+,17+,18+,19-,22-,23+,24-/m0/s1 494.18 44361173 CHEMBL143600 BXGC0042381 Chikusetsusaponin Ib C47H74O18 CGEOMQZMNZQKNQ-GNDIVNLPSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(63-38-32(54)29(51)24(20-49)60-38)36(64-40)37(57)65-39-33(55)30(52)28(50)23(19-48)61-39/h8,22-36,38-40,48-56H,9-2 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1 926.49 70698008 BXGC0042382 3beta-(2-O-beta-D-Galactopyranosyl-beta-D-glucopyranuronosyloxy)-21alpha-(alpha-L-rhamnopyranosyloxy)oleana-12-ene-22beta,24-diol C48H78O19 AYVAZBJAERRTDF-VYNYWMMWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)67-38-37(59)44(4)15-16-47(7)21(22(44)17-43(38,2)3)9-10-25-45(5)13-12-26(46(6,19-50)24(45)11-14-48(25,47)8)64-42-36(32(56)31(55)35(65-42)39(60)61)66-41-34(58)30(54)28(52)23(18-49)63-41/h9,20,22-38,40-42,4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10S,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3 958.51 101260284 BXGC0042383 alisol F 24-acetate C32H50O6 KFWYQAKZMXFEFB-XKFNBYHKSA-N CC(=O)O[C@@H](C(O)(C)C)[C@@H]1C[C@@H](C)C2=C3[C@@](C[C@@H]2O1)(C)[C@@]1(C)CC[C@@H]2[C@]([C@@H]1[C@H](C3)O)(C)CCC(=O)C2(C)C InChI=1S/C32H50O6/c1-17-14-21(27(29(5,6)36)37-18(2)33)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27-,30+,31+,32+/m1/s1 530.36 76310823 CHEMBL3121590 BXGC0042384 maleamic acid C4H5NO3 FSQQTNAZHBEJLS-UPHRSURJSA-M [O-]C(=N)/C=C\C(=O)O InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1- (Z)-4-amino-4-oxobut-2-enoate 114.02 5460391 BXGC0042385 esculentic acid C30H48O5 JXSVIVRDWWRQRT-SVOQGVCWSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24-,26+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 488.35 9898760 CHEMBL1773214 BXGC0042386 kadsurenin M C19H20O5 XBEUHOWSGYZENI-VOJFVSQTSA-N O=Cc1cc(OC)c2c(c1)[C@H](C)[C@H](O2)c1ccc(c(c1)OC)OC InChI=1S/C19H20O5/c1-11-14-7-12(10-20)8-17(23-4)19(14)24-18(11)13-5-6-15(21-2)16(9-13)22-3/h5-11,18H,1-4H3/t11-,18-/m0/s1 (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde 328.13 208856 BXGC0042387 Bussealin C C17H20O5 XEIIFLOQVMORAW-UHFFFAOYSA-N COc1ccc(cc1O)CCCc1ccc(c(c1O)O)OC InChI=1S/C17H20O5/c1-21-14-8-6-11(10-13(14)18)4-3-5-12-7-9-15(22-2)17(20)16(12)19/h6-10,18-20H,3-5H2,1-2H3 3-[3-(3-hydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,2-diol 304.13 50900236 CHEMBL1631157 BXGC0042388 Farfugin A C15H18O LBXSOZAXYXJJLL-UHFFFAOYSA-N CC1CCCc2c1c1occ(c1cc2C)C InChI=1S/C15H18O/c1-9-5-4-6-12-10(2)7-13-11(3)8-16-15(13)14(9)12/h7-9H,4-6H2,1-3H3 214.14 5317316 CHEMBL399793 BXGC0042389 2-Methyl-5-propylnonane C13H28 CABCROIGBFQLHZ-UHFFFAOYSA-N CCCCC(CCC(C)C)CCC InChI=1S/C13H28/c1-5-7-9-13(8-6-2)11-10-12(3)4/h12-13H,5-11H2,1-4H3 2-methyl-5-propylnonane 184.22 545954 BXGC0042390 Ranupetin C16H12O8 UMZXFBIHFDLFCP-UHFFFAOYSA-N COc1cc(O)c2c(c1O)oc(c(c2=O)O)c1ccc(c(c1)O)O InChI=1S/C16H12O8/c1-23-10-5-9(19)11-13(21)14(22)15(24-16(11)12(10)20)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3 2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-methoxychromen-4-one 332.05 5317830 CHEMBL4095311 BXGC0042391 n.a C14H22O2 HKMVZPUXSBBANG-SUZMYJTESA-N O=C1CC[C@@H]2C(=C1)[C@@H](CC[C@H]2C)C(O)(C)C InChI=1S/C14H22O2/c1-9-4-7-13(14(2,3)16)12-8-10(15)5-6-11(9)12/h8-9,11,13,16H,4-7H2,1-3H3/t9-,11+,13-/m1/s1 222.16 BXGC0042392 (+/-)-Millewanin H C25H26O7 RZHIZFURFGRHHQ-UHFFFAOYSA-N CC(=CCc1c(O)c(CC(C(=C)C)O)c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)25-21(23(15)30)24(31)17(11-32-25)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(3-methylbut-2-enyl)chromen-4-one 438.17 11597321 50250233 CHEMBL523654 BXGC0042393 Lonijaposide E C25H31NO11 QGCICTMJHHIGBT-LSWTWQANSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](CC)cc(c1)C(=O)[O-])C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H31NO11/c1-4-15-16(7-6-13-8-14(22(31)32)10-26(5-2)9-13)17(23(33)34-3)12-35-24(15)37-25-21(30)20(29)19(28)18(11-27)36-25/h4,6-10,12,15-16,18-21,24-25,27-30H,1,5,11H2,2-3H3/b7-6+/t15-,16+,18-,19-,20+,21-,24+,25+/m1/s1 521.19 56599666 CHEMBL1928043 BXGC0042394 Taxcultine C44H53NO14 SXPIMOCRRJUHJY-HGKICXJESA-N CCCC(=NC([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O InChI=1S/C44H53NO14/c1-8-15-31(49)45-33(26-16-11-9-12-17-26)34(50)40(53)57-28-21-44(54)38(58-39(52)27-18-13-10-14-19-27)36-42(7,29(48)20-30-43(36,22-55-30)59-25(4)47)37(51)35(56-24(3)46)32(23(28)2)41(44,5)6/h9-14,16-19,28-30,33-36,38,48,50,54H,8,15,20-22H 819.35 5321718 CHEMBL265072 BXGC0042395 (4Ar,5R,6As,6Br,10S,12Ar)-5,10-Dihydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid C30H48O4 YKOPWPOFWMYZJZ-QIKFJBJGSA-N O[C@@H]1C[C@]2(C)C(=CCC3[C@@]2(C)CCC2[C@]3(C)CC[C@@H](C2(C)C)O)C2[C@@]1(CCC(C2)(C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21?,22-,23+,27-,28+,29+,30+/m0/s1 (4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 23983726 75554 CHEMBL1559201 BXGC0042396 4-chloro-1-butanol C4H9ClO HXHGULXINZUGJX-UHFFFAOYSA-N OCCCCCl InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2 108.03 13569 CHEMBL2260957 BXGC0042397 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-6-Methyl-2,3-Dihydrochromen-4-One C16H14O5 SLFZBNOERHGNMI-UHFFFAOYSA-N Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(c(c2O)C)O InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one 286.08 301798 50571 CHEMBL484640 BXGC0042398 5,25-Stigmastadien-3beta-ol-beta-D-glucoside C35H58O6 FKZKAGYCKXYXKP-RCSFGDJJSA-N CCC(C(=C)C)CCC(C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3/t21?,22?,24-,25?,26?,27?,28?,29+,30+,31-,32+,33+,34-,35+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(3S,10R,13R)-17-(5-ethyl-6-methylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 574.42 6326091 BXGC0042399 (+/-)Leachianone G C20H20O6 VBOYLFNGTSLAAZ-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1OC(CC2=O)c1ccc(cc1O)O)O)C InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 356.13 11810419 CHEMBL1783937 BXGC0042400 vasicinone C11H10N2O2 SDIVYZXRQHWCKF-UHFFFAOYSA-N OC1CCn2c1nc1ccccc1c2=O InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2 202.07 10242 CHEMBL1864065 BXGC0042401 Mucusisoflavone C C40H34O10 HCKWMBTVENMFOU-UHFFFAOYSA-N CC(=CC(c1c(O)cc(c2c1occ(c2=O)c1ccc(c(c1)CC=C(C)C)O)O)c1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)C InChI=1S/C40H34O10/c1-19(2)5-6-23-12-21(7-9-29(23)42)28-18-50-40-35(32(45)16-33(46)37(40)39(28)48)26(11-20(3)4)25-13-22(8-10-30(25)43)27-17-49-34-15-24(41)14-31(44)36(34)38(27)47/h5,7-18,26,41-46H,6H2,1-4H3 8-[1-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-3-methylbut-2-enyl]-5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one 674.22 53344647 CHEMBL1812485 BXGC0042402 Ampelopsisionoside C19H32O8 QFTPTUOKFIIFJH-MODFVPIOSA-N OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)[C@H](C)CC(=O)CC2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+/t10-,11-,13-,14-,15+,16-,17-,19-/m1/s1 (4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one 388.21 11269249 CHEMBL3608836 BXGC0042403 2-Hydroxy-2,6-dimethylbenzofuran-3(2H)-one C10H10O3 ZRKDKQNGWJTUNM-UHFFFAOYSA-N Cc1ccc2c(c1)OC(C2=O)(C)O InChI=1S/C10H10O3/c1-6-3-4-7-8(5-6)13-10(2,12)9(7)11/h3-5,12H,1-2H3 178.06 53355238 CHEMBL1795988 BXGC0042404 Gambogoic acid B C40H50O9 WMAGOAMNTBBBCL-MXHSWORTSA-N CCO[C@H]1[C@@H]2C[C@@H]3[C@]4([C@H]1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=C[C@@](O4)(C)CCC=C(C)C)[C@@](C2=O)(C/C=C(\C(=O)O)/C)OC3(C)C InChI=1S/C40H50O9/c1-10-46-34-26-20-27-37(7,8)49-39(35(26)43,19-15-23(6)36(44)45)40(27)29(34)31(42)28-30(41)24-16-18-38(9,17-11-12-21(2)3)47-32(24)25(33(28)48-40)14-13-22(4)5/h12-13,15-16,18,26-27,29,34,41H,10-11,14,17,19-20H2,1-9H3,(H,44,45)/b23-15-/t26- 674.35 101377135 BXGC0042405 lonijaposide A C27H33NO13 DRYLFSKCXKHLKH-XBRJNPSZSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](CCCC(=O)O)cc(c1)C(=O)[O-])C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H33NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,6-7,9-11,13,16-17,19,21-23,26-27,29,32-34H,1,4-5,8,12H2,2H3,(H-,30,31,35,36)/b7-6+/t16-,17+,19-,21-,22+,23-, 1-(3-carboxypropyl)-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-3-carboxylate 579.2 24879108 CHEMBL445824 BXGC0042406 LS-74331 C20H26O4 GGNVNVJXTWDKHG-UHFFFAOYSA-N COc1cc(CCC(CC(CCc2ccccc2)O)O)ccc1O InChI=1S/C20H26O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,17-18,21-23H,7-8,10-11,14H2,1H3 330.18 10449321 CHEMBL491792 BXGC0042407 Abietatriene-3|A-ol C20H30O WTHUMSLQUHCWCH-AQCCAAQSSA-N O[C@H]1CC[C@]2(C(C1(C)C)CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8,12-13,17-18,21H,7,9-11H2,1-5H3/t17?,18-,20+/m0/s1 286.23 371616 CHEMBL2007360 BXGC0042408 Hypoglaunine B C41H47NO20 JXQXTWWCCNHEQZ-PEWXIWONSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccco3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)(C)O)C)ccnc1)(C)O InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)55-16-37(7)27-28(56-20(3)44)32(58-22(5)46)40(17-54-19(2)43)33(59-23(6)47)29(60-35(49)26-11-10-14-53-26)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)57-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t1 873.27 44583769 CHEMBL508310 BXGC0042409 2-Bromo-1-Phenylethanone C8H7BrO LIGACIXOYTUXAW-UHFFFAOYSA-N BrCC(=O)c1ccccc1 InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2 2-bromo-1-phenylethanone 197.97 6259 7875 CHEMBL102953 BXGC0042410 10Z,13Z-Nonadecadienoic Acid C19H34O2 FLYBGKXSHCVONZ-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,20,21)/b7-6-,10-9- (10Z,13Z)-nonadeca-10,13-dienoic acid 294.26 5282804 50357386 CHEMBL1917277 BXGC0042411 5-(hydroxymethyl)dihydrofuran-2(3H)-one C5H8O3 NSISJFFVIMQBRN-UHFFFAOYSA-N OCC1CCC(=O)O1 InChI=1S/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2 5-(hydroxymethyl)oxolan-2-one 116.05 98431 BXGC0042412 Swertifrancheside C35H28O17 JAANJQNFIJSRTK-KYRPIRIWSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c(c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)c1cc(O)c2c(c1O)c(=O)c1c(o2)cc(cc1O)OC InChI=1S/C35H28O17/c1-49-11-5-15(39)22-19(6-11)51-33-17(41)7-12(26(42)24(33)29(22)45)21-28(44)25(35-32(48)31(47)27(43)20(9-36)52-35)30(46)23-16(40)8-18(50-34(21)23)10-2-3-13(37)14(38)4-10/h2-8,20,27,31-32,35-39,41-44,46-48H,9H2,1H3/t20-,27-,31+,32-,35+/m1 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-1,4,8-trihydroxy-6-methoxyxanthen-9-one 720.13 5464386 50412092 CHEMBL504840 BXGC0042413 Calcitriol C27H44O3 GMRQFYUYWCNGIN-NKMMMXOESA-N O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1 InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 416.33 5280453 DB00136 VDX 50200182 CHEMBL846 BXGC0042414 2-[(E)-2-Phenylethenyl]-2,3-Dihydropyran-6-One C13H12O2 RLGHFVLWYYVMQZ-MDZDMXLPSA-N O=C1C=CCC(O1)/C=C/c1ccccc1 InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+ 2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one 200.08 5317826 47423 CHEMBL1170485 BXGC0042415 Viteagnusin I C22H34O6 ZHDFOHJIRGVVGC-XEBAKSHNSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCC1=CC(=O)OC1O InChI=1S/C22H34O6/c1-13-11-16(27-14(2)23)18-20(3,4)8-6-9-21(18,5)22(13,26)10-7-15-12-17(24)28-19(15)25/h12-13,16,18-19,25-26H,6-11H2,1-5H3/t13-,16-,18+,19?,21+,22-/m1/s1 [(1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate 394.24 73349491 CHEMBL2436599 BXGC0042416 8alpha-(2-Methylacryloyloxy)hirsutinolide 13-O-acetate C21H26O8 YKIDGUZXBGGNBZ-GUNZAYKBSA-N CC(=O)OCC1=C2[C@@H](OC(=O)C(=C)C)C[C@@H](C)[C@]3(O[C@](/C=C\2/OC1=O)(C)CC3)O InChI=1S/C21H26O8/c1-11(2)18(23)27-15-8-12(3)21(25)7-6-20(5,29-21)9-16-17(15)14(19(24)28-16)10-26-13(4)22/h9,12,15,25H,1,6-8,10H2,2-5H3/b16-9+/t12-,15+,20-,21+/m1/s1 406.16 70686496 CHEMBL2062866 BXGC0042417 Atanine C18H23NO2 YZVDZYQLCWDXCS-UHFFFAOYSA-N C=CCCC1(CCC=C)C(=Nc2c(C1OC)cccc2)O InChI=1S/C18H23NO2/c1-4-6-12-18(13-7-5-2)16(21-3)14-10-8-9-11-15(14)19-17(18)20/h4-5,8-11,16H,1-2,6-7,12-13H2,3H3,(H,19,20) 285.17 5316878 CHEMBL476502 BXGC0042418 dihydrorobinetin C15H12O7 VSJCDPYIMBSOKN-UHFFFAOYSA-N Oc1ccc2c(c1)OC(C(C2=O)O)c1cc(O)c(c(c1)O)O InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H 304.06 20399 CHEMBL444171 BXGC0042419 rel-(+)-(1R,4S,10R)-4-hydroxycembra-2E,7E,11Z-trien-20,10-olide C20H30O3 KLOZYZWTTNSEEN-IBKADNNNSA-N C/C/1=C\CC[C@](C)(O)/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C InChI=1S/C20H30O3/c1-14(2)16-7-8-17-13-18(23-19(17)21)12-15(3)6-5-10-20(4,22)11-9-16/h6,9,11,13-14,16,18,22H,5,7-8,10,12H2,1-4H3/b11-9+,15-6+/t16-,18+,20-/m0/s1 318.22 46872827 CHEMBL1923072 BXGC0042420 Lonijaposide I C23H29NO10 FNYPZWBJPFEVFN-YLCGFITOSA-N OCC[n+]1cccc(c1)/C=C/[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/b6-5+/t14-,15+,17-,18-,19+,20-,22+,23+/m1/s1 479.18 56598336 CHEMBL1928047 BXGC0042421 n.a C53H84O23 XYCUSPPPIYQSLD-KKUZZKQISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O) InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-40(74-44-36(63)33(60)30(57)24(19-54)69-44)38(65)39(41(75-46)42(66)67)73-43-35(62)32(59)26(2 1088.54 BXGC0042422 Inositol-1,4,5,6-tetraphosphate C6H16O18P4 MRVYFOANPDTYBY-XCMZKKERSA-N O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m1/s1 499.93 14033625 50221514 CHEMBL3351092 BXGC0042423 methyl lactate C4H8O3 LPEKGGXMPWTOCB-UHFFFAOYSA-N COC(=O)C(O)C InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3 104.05 11040 CHEMBL3183351 BXGC0042424 Citrusoside B C36H48O15 UBQMQNATXUCNPX-RCRVUDQWSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CC[C@H](C(O)(C)C)OC(=O)CC(CC(=O)OC[C@H]1O[C@@H](OC(C)C)[C@@H]([C@H]([C@@H]1O)O)O)(O)C InChI=1S/C36H48O15/c1-19(2)48-34-32(42)31(41)30(40)25(50-34)18-47-28(38)16-36(6,44)17-29(39)51-26(35(4,5)43)9-7-20(3)11-13-46-33-21-8-10-27(37)49-24(21)15-23-22(33)12-14-45-23/h8,10-12,14-15,19,25-26,30-32,34,40-44H,7,9,13,16-18H2,1-6H3/b20-11+/t25-,26-,3 720.3 50901241 50335595 CHEMBL1651085 BXGC0042425 n.a C29H46O XPRWWANUPMYKMF-DCTZZTOWSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25-,26-,27-,28+,29-/m1/s1 410.35 BXGC0042426 Tetrahydroharman C12H14N2 LPIJOZBIVDCQTE-UHFFFAOYSA-N CC1NCCc2c1[nH]c1c2cccc1 InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole 186.12 91522 50132092 CHEMBL440524 BXGC0042427 4-(3-Hydroxybutyl)Phenol C10H14O2 SFUCGABQOMYVJW-UHFFFAOYSA-N CC(CCc1ccc(cc1)O)O InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3 4-(3-hydroxybutyl)phenol 166.1 97790 CHEMBL108014 BXGC0042428 8-methoxy-9-O-angeloylthymol C16H22O4 DLYGIKVZDGBGDN-SDQBBNPISA-N C/C=C(\C(=O)OCC(c1ccc(cc1O)C)(OC)C)/C InChI=1S/C16H22O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h6-9,17H,10H2,1-5H3/b12-6- 278.15 21592275 CHEMBL1795996 BXGC0042429 3-phosphoglycerate C3H7O7P OSJPPGNTCRNQQC-UHFFFAOYSA-N OC(=O)C(COP(=O)(O)O)O InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9) 185.99 724 CHEMBL87788 BXGC0042430 oxido[?]one C14H8N2O2 PMKULNRVYULJPO-UHFFFAOYSA-N O=n1ccc2c3c1ccc(=O)n3c1c2cccc1 InChI=1S/C14H8N2O2/c17-13-6-5-12-14-10(7-8-15(12)18)9-3-1-2-4-11(9)16(13)14/h1-8H 236.06 9991699 CHEMBL452235 BXGC0042431 Ombuoside C29H34O16 VVSFMIXQNYRGMG-KIWIUEIVSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1ccc(c(c1)O)OC InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-15(40-3)13(30)6-11/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10?,17?,19-,20+,22-,23?,24?,25?,28+,29-/m0/s1 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 638.18 44259623 BXGC0042432 n.a C26H34O11 BUQQDANPHQFSEK-CNLGBIOTSA-N OC[C@H]1[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)Cc2c([C@@H]1c1ccc(c(c1)OC)O)cc(c(c2)OC)O InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(16(22)9-27)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21-,22-,23-,24+,25-,26-/m0/s1 522.21 BXGC0042433 syringetin-3-o-glucoside C23H24O13 JMFWYRWPJVEZPV-BZMFKJDCSA-N OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23?/m1/s1 508.12 20056942 CHEMBL2165404 BXGC0042434 Flindulatin C19H18O7 SQOMVBRIXCJFKW-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)16-19(25-4)15(21)14-12(20)9-13(23-2)17(24-3)18(14)26-16/h5-9,20H,1-4H3 5-hydroxy-3,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one 358.11 5466138 CHEMBL164899 BXGC0042435 glutathione C10H17N3O6S RWSXRVCMGQZWBV-UHFFFAOYSA-N SCC(C(=NCC(=O)O)O)N=C(CCC(C(=O)O)N)O InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19) 307.08 745 CHEMBL100476 BXGC0042436 lactose C12H22O11 GUBGYTABKSRVRQ-LMNXQGNQSA-N OC[C@@H]1O[C@@H](O)C(C([C@@H]1O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4-,5+,6-,7?,8?,9?,10+,11+,12-/m0/s1 (3S,4S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 11970252 BXGC0042437 Dalbergione, 4-Methoxy-4'-Hydroxy- C16H14O4 DLCVFIMWFKVRTM-UHFFFAOYSA-N COC1=CC(=O)C(=CC1=O)C(c1ccc(cc1)O)C=C InChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione 270.09 3950721 CHEMBL1374504 BXGC0042438 n.a C32H38O15 OGYXOOJUJQIDOX-XKRLVHJLSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3/t13-,19+,21-,22+,24+,25-,26+,27+,31+ 662.22 BXGC0042439 Lonijaposide N C26H33NO11 PJIVLFIKRZQZOE-URGZVSNXSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)CCCC(=O)[O-])C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H33NO11/c1-3-16-17(9-8-15-6-4-10-27(12-15)11-5-7-20(29)30)18(24(34)35-2)14-36-25(16)38-26-23(33)22(32)21(31)19(13-28)37-26/h3-4,6,8-10,12,14,16-17,19,21-23,25-26,28,31-33H,1,5,7,11,13H2,2H3/b9-8+/t16-,17+,19-,21-,22+,23-,25+,26+/m1/s1 535.21 56600069 CHEMBL1928052 BXGC0042440 n.a C4H4Br2O FHRKNQJXHSDMGJ-RQOWECAXSA-N CC(=O)/C(=C/Br)/Br InChI=1S/C4H4Br2O/c1-3(7)4(6)2-5/h2H,1H3/b4-2- (Z)-3,4-dibromobut-3-en-2-one 225.86 57582990 BXGC0042441 n.a C15H26O PFCPFINCEOMQFY-YJNKXOJESA-N CC([C@H]1CCC(=C)[C@@H]2[C@@H](C1)[C@@](C)(O)CC2)C InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h10,12-14,16H,3,5-9H2,1-2,4H3/t12-,13+,14+,15-/m0/s1 222.2 BXGC0042442 n.a C39H64O13 GUSVHVVOABZHAH-ZREXOAHZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-, 740.43 46883013 CHEMBL1078617 BXGC0042443 6-kestose C18H32O16 ODEHMIGXGLNAKK-OESPXIITSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 9914062 045 BXGC0042444 n.a C24H40O12 DWHAWKVKIJBMBD-UGWQYVFXSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)[C@]3([C@](C2)(C)O3)/C=C/[C@@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H40O12/c1-12(26)5-6-24-21(2,3)7-13(8-22(24,4)36-24)34-19-17(29)16(28)15(27)14(35-19)9-32-20-18(30)23(31,10-25)11-33-20/h5-6,12-20,25-31H,7-11H2,1-4H3/b6-5+/t12-,13-,14+,15+,16-,17+,18-,19+,20+,22+,23+,24-/m0/s1 520.25 BXGC0042445 Oplopandiol C20H28O4 VVURZXYIXNNJCG-GDNBJRDFSA-N CC(=O)OCCCCCCCC/C=C\C(C#CC#CC(C=C)O)O InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10- 332.2 10336877 CHEMBL2204415 BXGC0042446 5-Hydroxymethyl-6-endo-3'-methoxy-4'-hydroxyphenyl-8-oxa-bicyclo[3,2,1]-oct-3-en-2-one C16H16O5 YSPZYCRBENTIPL-UHFFFAOYSA-N OCC12OC32C=CC(=O)C3CC1c1ccc(c(c1)OC)O InChI=1S/C16H16O5/c1-20-14-6-9(2-3-13(14)19)10-7-11-12(18)4-5-15(11)16(10,8-17)21-15/h2-6,10-11,17,19H,7-8H2,1H3 288.1 5318288 BXGC0042447 smyrindiol C14H14O5 AIQSGHBQRRSBCN-OLZOCXBDSA-N O=c1ccc2c(o1)cc1c(c2)[C@H]([C@H](O1)C(O)(C)C)O InChI=1S/C14H14O5/c1-14(2,17)13-12(16)8-5-7-3-4-11(15)18-9(7)6-10(8)19-13/h3-6,12-13,16-17H,1-2H3/t12-,13+/m1/s1 (2S,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one 262.08 92261439 BXGC0042448 cylindol A C16H14O7 OEYSNLOOZVNLRA-UHFFFAOYSA-N COC(=O)c1ccc(c(c1)Oc1cc(ccc1O)C(=O)OC)O InChI=1S/C16H14O7/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3 318.07 10425993 CHEMBL471083 BXGC0042449 Isowighteone Hydrate C20H18O5.H2O WFALQMZTKNBBMO-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)C.O InChI=1S/C20H18O5.H2O/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24;/h3,5-10,21-23H,4H2,1-2H3;1H2 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one;hydrate 338.12 56676507 CHEMBL1812593 BXGC0042450 Dihydrocubebin C20H22O6 JKCVMTYNARDGET-IYBDPMFKSA-N OC[C@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1ccc2c(c1)OCO2 InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16+ (2R,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol 358.14 11428305 BXGC0042451 (+)-Chicoricacid C22H18O12 YDDGKXBLOXEEMN-XAKUNQSDSA-N O=C(O[C@H]([C@@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20+ (2R,3S)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid 474.08 6450976 CHEMBL397730 BXGC0042452 Panthenol C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N OCCCN=C(C(C(CO)(C)C)O)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide 205.13 4678 CHEMBL1371937 BXGC0042453 (+)-(2R)kazinol I C25H30O4 AOUGZVKCLQLQNU-HSZRJFAPSA-N CC(=CCc1c(cc(c(c1CC=C(C)C)O)O)[C@H]1CCc2c(O1)cc(cc2)O)C InChI=1S/C25H30O4/c1-15(2)5-10-19-20(11-6-16(3)4)25(28)22(27)14-21(19)23-12-8-17-7-9-18(26)13-24(17)29-23/h5-7,9,13-14,23,26-28H,8,10-12H2,1-4H3/t23-/m1/s1 5-[(2R)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol 394.21 46871916 50320307 CHEMBL1083326 BXGC0042454 1,2-Dihydroxybisabola-3,10-Diene C15H26O2 SDAWXTDBEYZMMX-UHFFFAOYSA-N CC(=CCCC(C1CC=C(C(C1O)O)C)C)C InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-8-12(4)14(16)15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3 3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-3-ene-1,2-diol 238.19 52951624 CHEMBL1775015 BXGC0042455 (+/-)-Nuciferine C19H21NO2 ORJVQPIHKOARKV-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1OC)c1ccccc1C3)C InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3 1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 295.16 3108374 CHEMBL2414990 BXGC0042456 Scirpusin A C28H22O7 VJVQHVVOEFJLIO-YVYUXZJTSA-N Oc1cc(/C=C/c2ccc(cc2)O)c2c(c1)O[C@H]([C@@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+/t27-,28+/m1/s1 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol 470.14 5279244 CHEMBL4213390 BXGC0042457 8-lavandulylkaempferol C25H26O6 RLJJIYPLHFCLRD-UHFFFAOYSA-N CC(=CCC(C(=C)C)Cc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O)C InChI=1S/C25H26O6/c1-13(2)5-6-16(14(3)4)11-18-19(27)12-20(28)21-22(29)23(30)24(31-25(18)21)15-7-9-17(26)10-8-15/h5,7-10,12,16,26-28,30H,3,6,11H2,1-2,4H3 422.17 16083184 CHEMBL463941 BXGC0042458 Minumicrolin C15H16O5 DKEANOQWICTXTP-UHFFFAOYSA-N COc1ccc2c(c1C(C(C(=C)C)O)O)oc(=O)cc2 InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3 276.1 389002 CHEMBL1995524 BXGC0042459 cinnamyl acetate C11H12O2 WJSDHUCWMSHDCR-VMPITWQZSA-N CC(=O)OC/C=C/c1ccccc1 InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+ [(E)-3-phenylprop-2-enyl] acetate 176.08 5282110 BXGC0042460 Betanaphthol C10H8O JWAZRIHNYRIHIV-UHFFFAOYSA-N Oc1ccc2c(c1)cccc2 InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H naphthalen-2-ol 144.06 8663 03V 50159250 CHEMBL14126 BXGC0042461 3-Benzylchroman C16H16O FAZPXZSNQNWJAW-UHFFFAOYSA-N c1ccc(cc1)CC1COc2c(C1)cccc2 InChI=1S/C16H16O/c1-2-6-13(7-3-1)10-14-11-15-8-4-5-9-16(15)17-12-14/h1-9,14H,10-12H2 3-benzyl-3,4-dihydro-2H-chromene 224.12 15331838 CHEMBL552968 BXGC0042462 Cysteine C3H7NO2S XUJNEKJLAYXESH-UHFFFAOYSA-N NC(C(=O)O)CS InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) 2-azaniumyl-3-sulfanylpropanoate 121.02 594 86203 CHEMBL54943 BXGC0042463 crassicauline A C35H49NO10 GAZDXIGXYWVWQX-QVAFJCLZSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccc(cc2)OC)([C@H](C1)OC)O)OC(=O)C)OC InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+ 643.34 20055838 CHEMBL2227792 BXGC0042464 Hyponine F C41H47NO19 ALJJHPQWUBVQNM-KSTPHJKESA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccco3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(59-37(50)26-13-11-15-52-26)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(56-22(5)45)41(40,39(32,9)51)61-38(27,8)16-54-36(49)25-12-10-14-42-28(18)25/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t1 857.27 44583773 CHEMBL525633 BXGC0042465 Cudraxanthone D C24H26O6 UIIGEZZURHDEDK-UHFFFAOYSA-N COc1cc(O)c2c(c1C(C=C)(C)C)oc1c(c2=O)c(CC=C(C)C)c(c(c1)O)O InChI=1S/C24H26O6/c1-7-24(4,5)20-17(29-6)10-14(25)19-22(28)18-13(9-8-12(2)3)21(27)15(26)11-16(18)30-23(19)20/h7-8,10-11,25-27H,1,9H2,2-6H3 2,3,8-trihydroxy-6-methoxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one 410.17 11611248 50175019 CHEMBL425926 BXGC0042466 n.a C16H14N2O JRLAYHVUICYZEH-INIZCTEOSA-N CO[C@H]1c2ccccc2Nc2c1[nH]c1c2cccc1 InChI=1S/C16H14N2O/c1-19-16-11-7-3-5-9-13(11)17-14-10-6-2-4-8-12(10)18-15(14)16/h2-9,16-18H,1H3/t16-/m0/s1 250.11 BXGC0042467 Saccharumoside B C22H26O11 XDCJBRVCYFCQAN-OUUKCGNVSA-N OCc1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H26O11/c1-29-15-8-12(4-5-13(15)24)21(28)31-10-17-18(25)19(26)20(27)22(33-17)32-14-6-3-11(9-23)7-16(14)30-2/h3-8,17-20,22-27H,9-10H2,1-2H3/t17-,18-,19+,20-,22-/m1/s1 466.15 56834590 CHEMBL1923079 BXGC0042468 10-Acetoxy-8-Hydroxy-9-O-Angeloylthmol C17H22O6 QFYNDCRFXVUINR-XGICHPGQSA-N C/C=C(\C(=O)OCC(c1ccc(cc1O)C)(COC(=O)C)O)/C InChI=1S/C17H22O6/c1-5-12(3)16(20)23-10-17(21,9-22-13(4)18)14-7-6-11(2)8-15(14)19/h5-8,19,21H,9-10H2,1-4H3/b12-5- [3-acetyloxy-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl] (Z)-2-methylbut-2-enoate 322.14 11110063 CHEMBL1795997 BXGC0042469 24-methylene-25-methylcholesterol C29H48O QXDHYSHOINNEAZ-HSIBUNQISA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)(C)C)C)C)C1)C InChI=1S/C29H48O/c1-19(8-9-20(2)27(3,4)5)24-12-13-25-23-11-10-21-18-22(30)14-16-28(21,6)26(23)15-17-29(24,25)7/h10,19,22-26,30H,2,8-9,11-18H2,1,3-7H3/t19-,22+,23+,24-,25+,26+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5283645 BXGC0042470 Cylindrocyclophane A4 C36H52Cl4O6 NCSNQRGCQJNJTK-PLKRWIMUSA-N ClC(CCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Cl)Cl)Cl InChI=1S/C36H52Cl4O6/c1-21-9-3-5-11-23(13-7-15-31(37)38)34-29(43)19-26(20-30(34)44)36(46)22(2)10-4-6-12-24(14-8-16-32(39)40)33-27(41)17-25(35(21)45)18-28(33)42/h17-24,31-32,35-36,41-46H,3-16H2,1-2H3/t21-,22-,23+,24+,35+,36+/m0/s1 720.25 46939337 CHEMBL1224858 BXGC0042471 3-O-acetyluncaric acid C32H50O6 KBYMABZAFBTCMQ-IQJXLAGFSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C32H50O6/c1-18-11-14-32(26(35)36)16-15-29(6)20(24(32)31(18,8)37)9-10-22-28(5)13-12-23(38-19(2)33)27(3,4)25(28)21(34)17-30(22,29)7/h9,18,21-25,34,37H,10-17H2,1-8H3,(H,35,36)/t18-,21-,22-,23+,24-,25+,28-,29-,30-,31-,32+/m1/s1 530.36 53356215 CHEMBL1802043 BXGC0042472 Brevipolide A C23H24O8 HEYOPWSFHOXZQH-ZEEHAMELSA-N O=C(OC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]1CC=CC(=O)O1)OC(=O)C)C)/C=C/c1ccc(cc1)O InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8+/t13?,17-,18-,19+,23-/m0/s1 [1-[(1S,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 428.15 44178664 CHEMBL1085179 BXGC0042473 Pterolinus D C17H18O7 XGVFUXKEPNXXRI-UHFFFAOYSA-N COC1=CC(=O)C2(C(C1=O)O2)C(C(c1ccc(c(c1)O)OC)O)C InChI=1S/C17H18O7/c1-8(14(20)9-4-5-11(22-2)10(18)6-9)17-13(19)7-12(23-3)15(21)16(17)24-17/h4-8,14,16,18,20H,1-3H3 334.11 53262821 CHEMBL1801601 BXGC0042474 Clematernoside B C86H132O42 BUCJUMIAUUHQKH-KCGRVSEWSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[ InChI=1S/C86H132O42/c1-33-50(93)56(99)61(104)74(115-33)124-67-42(28-88)118-72(63(106)58(67)101)113-31-44-53(96)57(100)62(105)76(121-44)128-80(110)86-23-21-81(3,4)26-37(86)36-13-15-47-83(7)19-18-48(82(5,6)46(83)17-20-85(47,9)84(36,8)22-24-86)122-79-71(52(9 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[( 1836.82 49799230 50322760 CHEMBL1171257 BXGC0042475 Echrenone B10 C25H26O6 LKFQSODZCVNSSG-UHFFFAOYSA-N CC(=CCc1c2OC(Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)C(O)(C)C)C InChI=1S/C25H26O6/c1-13(2)5-10-16-23-17(11-19(31-23)25(3,4)29)21(27)20-22(28)18(12-30-24(16)20)14-6-8-15(26)9-7-14/h5-9,12,19,26-27,29H,10-11H2,1-4H3 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one 422.17 195652 50394205 CHEMBL2159049 BXGC0042476 Serratriol C30H50O3 VYUNCIDAMBNEFU-FUHZWTHTSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1(C2CCC2C(=CCC3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20?,21?,22?,23?,24-,25+,27+,28-,29-,30-/m1/s1 458.38 11476656 BXGC0042477 cantleyine C11H13NO3 MJGLQDXKEOEIFB-LDWIPMOCSA-N COC(=O)c1cncc2c1C[C@@H]([C@@H]2C)O InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m1/s1 methyl (6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate 207.09 442515 BXGC0042478 Lonijaposide L C24H29NO11 ONSYQRQUUDJRLS-IRTUFKDUSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)CCC(=O)O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H29NO11/c1-2-14-15(6-5-13-4-3-8-25(10-13)9-7-18(27)28)16(22(32)33)12-34-23(14)36-24-21(31)20(30)19(29)17(11-26)35-24/h2-6,8,10,12,14-15,17,19-21,23-24,26,29-31H,1,7,9,11H2,(H-,27,28,32,33)/b6-5+/t14-,15+,17-,19-,20+,21-,23+,24+/m1/s1 507.17 56599872 CHEMBL1928050 BXGC0042479 8-Prenylnaringenin C20H20O5 LPEPZZAVFJPLNZ-SFHVURJKSA-N CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 340.13 480764 19460 CHEMBL376915 BXGC0042480 Pterolinus H C20H22O6 YIMDSLZENLJYDM-PVCZSOGJSA-N COC1=CC(=O)C(=CC1(O)CC(=O)C)[C@H](c1ccc(c(c1)O)OC)C=C InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1 358.14 53262824 CHEMBL1801606 BXGC0042481 2-(2-Amino-3-Phenyl-Propionylamino)-4-Methyl-Pentanoic Acid C15H22N2O3 RFCVXVPWSPOMFJ-STQMWFEESA-N N[C@H](C(=N[C@H](C(=O)O)CC(C)C)O)Cc1ccccc1 InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1 (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoic acid 278.16 76808 50027516 CHEMBL37879 BXGC0042482 [(1R)-1-(5,8-Dihydroxy-1,4-Dioxonaphthalen-2-Yl)-4-Methylpent-3-Enyl] 3-Methylbutanoate C21H24O6 UTOUNDHZJFIVPK-QGZVFWFLSA-N CC(CC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3/t17-/m1/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate 372.16 479497 CHEMBL395857 BXGC0042483 Fukanefuromarin B C24H28O5 NWTCYOAKBSTWBB-NDIQIQBTSA-N C/C(=C\C(=O)C=C(C)C)/CCC[C@@]1(C)Oc2c([C@H]1C)c(=O)oc1c2ccc(c1)O InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24-/m1/s1 (2R,3R)-2-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one 396.19 10340706 CHEMBL516720 BXGC0042484 isoborneol C10H18O DTGKSKDOIYIVQL-KHQFGBGNSA-N O[C@H]1C[C@@H]2C([C@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m1/s1 (1R,3S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 230920 BXGC0042485 endiandramide B, rel- C26H33NO3 MZNYKIXDEPFZJF-VOMQUASUSA-N CC(CN=C([C@H]1[C@H]2C=C[C@@H]3[C@@H]1C[C@H]1[C@@H]([C@@H]2[C@@H]31)CCCc1ccc2c(c1)OCO2)O)C InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,23-,24-,25-/m0/s1 407.25 56658431 50353027 CHEMBL1821990 BXGC0042486 chloramultilide C C39H42O14 VAOZXVGMCZGLOH-BQPKVCGRSA-N O=C1CCC(=O)OC/C=C(\C)/C(=O)OC[C@]2([C@@H]3CC4=C(CO1)C(=O)O[C@]14C4=C5[C@@](C[C@H]1[C@@]3(C)[C@H]1[C@@H]2C1)(O)[C@@H]1[C@H]([C@@]5([C@H]([C@@]2(C4=C(C)C(=O)O2)O)O)C)C1)O InChI=1S/C39H42O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20-,21+ 734.26 24763324 CHEMBL1097992 BXGC0042487 9-dihydrotaxol C47H53NO14 RIYRAFARMCGSSW-UWNPAEFKSA-N CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C47H53NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-40,51-53,57H,22-24H2, 855.35 3081887 CHEMBL37109 BXGC0042488 2-(5-Hydroxy-1H-Indol-3-Yl)-N,N-Dimethylethanamine Oxide C12H16N2O2 UADOMBGQYQPICP-UHFFFAOYSA-N Oc1ccc2c(c1)c(CCN(=O)(C)C)c[nH]2 InChI=1S/C12H16N2O2/c1-14(2,16)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide 220.12 3083669 CHEMBL1779175 BXGC0042489 NSC2787 C5H12O2S YJGRQEWXDDCCCV-UHFFFAOYSA-N OCCSCCCO InChI=1S/C5H12O2S/c6-2-1-4-8-5-3-7/h6-7H,1-5H2 136.06 220278 CHEMBL1741874 BXGC0042490 ferruginene A C22H30O4 VEMLNKJUTGWLOB-GKZIPKGRSA-N Cc1cc(O)c2c(c1)O[C@H]1[C@@H]2[C@@H](CC[C@]1(C)O)C(=C)CCC(C(=C)C)O InChI=1S/C22H30O4/c1-12(2)16(23)7-6-14(4)15-8-9-22(5,25)21-19(15)20-17(24)10-13(3)11-18(20)26-21/h10-11,15-16,19,21,23-25H,1,4,6-9H2,2-3,5H3/t15-,16?,19+,21-,22-/m0/s1 358.21 52951886 CHEMBL1775031 BXGC0042491 Z-6-hydroxy-7-methoxydihydroligustilide C13H18O4 XJEUNELMMQEXLN-YHYXMXQVSA-N CCC/C=C/1\OC(=O)C2=C1CCC(C2OC)O InChI=1S/C13H18O4/c1-3-4-5-10-8-6-7-9(14)12(16-2)11(8)13(15)17-10/h5,9,12,14H,3-4,6-7H2,1-2H3/b10-5- 238.12 44575249 CHEMBL473671 BXGC0042492 Hyponine D C47H50N2O18 BDKQPFFHSCFTQW-UWRKWEHLSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3cccnc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)c1ccccc1)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C47H50N2O18/c1-23-24(2)40(54)66-37-35(64-42(56)30-16-12-18-48-20-30)39(63-28(6)53)46(22-59-25(3)50)38(62-27(5)52)34(61-26(4)51)32-36(65-41(55)29-14-10-9-11-15-29)47(46,45(37,8)58)67-44(32,7)21-60-43(57)31-17-13-19-49-33(23)31/h9-20,23-24,32,34-39 930.31 44593669 CHEMBL504037 BXGC0042493 bonianic acid A C32H50O4 LALJNSPMSICJKG-CDQXLAKPSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@@]2(C)C(=O)O)OC(=O)C)C)C)C InChI=1S/C32H50O4/c1-20(2)9-8-10-21(3)23-13-15-29(6)24-11-12-25-30(7,27(34)35)26(36-22(4)33)14-16-31(25)19-32(24,31)18-17-28(23,29)5/h9,21,23-26H,8,10-19H2,1-7H3,(H,34,35)/t21-,23-,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1 498.37 53356107 CHEMBL1802041 BXGC0042494 n.a C20H26O3 YQTRVQAQAWOBCQ-NVRABZTHSA-N OC/C=C/C#CC#C/C=C/C=C/[C@H](CCOC(=C)CC(C)C)O InChI=1S/C20H26O3/c1-18(2)17-19(3)23-16-14-20(22)13-11-9-7-5-4-6-8-10-12-15-21/h7,9-13,18,20-22H,3,14-17H2,1-2H3/b9-7+,12-10+,13-11+/t20-/m1/s1 314.19 BXGC0042495 3-hydroxyaspartic acid C4H7NO5 YYLQUHNPNCGKJQ-UHFFFAOYSA-N OC(=O)C(C(C(=O)O)N)O InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10) 149.03 5425 CHEMBL3039080 BXGC0042496 2-(2-Butynyl)cyclohexanone C10H14O JNULPQQVLJEQMV-UHFFFAOYSA-N CC#CCC1CCCCC1=O InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h9H,4-8H2,1H3 2-but-2-ynylcyclohexan-1-one 150.1 584585 BXGC0042497 shikonin C21H24O6 ODQATBANLZCROD-RGUGMKFQSA-N CCC(C(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12?,17-/m1/s1 372.16 479498 CHEMBL2288543 BXGC0042498 Lycopersicin C50H83NO21 REJLGAUYTKNVJM-GYPWPFDFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CN3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64- 1033.55 44630495 BXGC0042499 n.a C31H41NO12 HFCUWUYQYUCSKE-IZRDRLGXSA-N CN(CCc1ccc(cc1)O[C@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)O)O)O)C InChI=1S/C31H41NO12/c1-17-24(35)29(28(39)31(41-17)42-21-11-6-19(7-12-21)14-15-32(2)3)44-30-27(38)26(37)25(36)22(43-30)16-40-23(34)13-8-18-4-9-20(33)10-5-18/h4-13,17,22,24-31,33,35-39H,14-16H2,1-3H3/b13-8+/t17-,22-,24-,25-,26+,27+,28+,29-,30-,31-/m1/s1 619.26 BXGC0042500 dysolenticin J C26H37NO3 HBDJSKMXFZVHGN-NWGDQWASSA-N OC1=NC(=O)C(=C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C InChI=1S/C26H37NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19-20,28H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,20+,24+,25-,26+/m0/s1 411.28 56601866 CHEMBL1835428 BXGC0042501 n.a C19H27NO7 VNGXGPLJFHGHRG-BDGQFTRPSA-N O=C1O[C@@H]2CC[N@@+]3([C@@]2([O-])C(=CC3)COC(=O)[C@@]([C@@H](C[C@@]21O[C@@H]2C)C)(C)O)C InChI=1S/C19H27NO7/c1-11-9-18(12(2)27-18)16(22)26-14-6-8-20(4)7-5-13(19(14,20)24)10-25-15(21)17(11,3)23/h5,11-12,14,23H,6-10H2,1-4H3/t11-,12-,14-,17+,18-,19-,20-/m1/s1 381.18 BXGC0042502 (+/-)-Furowanin B C25H26O7 YOKJEIDBLPWOSL-UHFFFAOYSA-N CC(=CCc1c2OC(Cc2c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C(O)(C)C)C InChI=1S/C25H26O7/c1-12(2)5-7-14-21(28)20-22(29)16(13-6-8-17(26)18(27)9-13)11-31-24(20)15-10-19(25(3,4)30)32-23(14)15/h5-6,8-9,11,19,26-28,30H,7,10H2,1-4H3 3-(3,4-dihydroxyphenyl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one 438.17 11655056 50250234 CHEMBL491885 BXGC0042503 n.a C37H54O5 ZDZOJQPZBICBMD-SEYXRHQNSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C InChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,40H,5-11,14-22,25-26H2,1-4H3/b13-12- 578.4 CHEMBL445779 BXGC0042504 Benzoylgomisin H C30H34O8 AZQOQICAWOAGEN-UHFFFAOYSA-N COc1c(OC)cc2c(c1OC(=O)c1ccccc1)c1c(cc(c(c1OC)OC)OC)CC(C(C2)C)(C)O InChI=1S/C30H34O8/c1-17-13-19-14-21(33-3)26(36-6)28(38-29(31)18-11-9-8-10-12-18)23(19)24-20(16-30(17,2)32)15-22(34-4)25(35-5)27(24)37-7/h8-12,14-15,17,32H,13,16H2,1-7H3 522.23 44575227 CHEMBL519932 BXGC0042505 Hypoglaunine C C43H49NO19 MOTYOVLJDKAHIA-SWFKUUAOSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)(C)O)C)ccnc1)(C)O InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(59-24(5)48)42(19-55-21(2)45)35(60-25(6)49)31(61-36(50)26-13-11-10-12-14-26)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)58-23(4)47/h10-17,20,29-35,53-54H,18-19H2,1-9H3 883.29 44584754 CHEMBL501891 BXGC0042506 Sophoflavanone L C25H28O6 SXRPAWKWQUYIOI-UHFFFAOYSA-N CC(=CCc1c(OCC=C(C)C)cc(c2c1OC(CC2=O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O6/c1-14(2)5-7-18-22(30-10-9-15(3)4)12-20(28)24-21(29)13-23(31-25(18)24)17-8-6-16(26)11-19(17)27/h5-6,8-9,11-12,23,26-28H,7,10,13H2,1-4H3 424.19 16083180 CHEMBL463940 BXGC0042507 TAXIFOLIN C15H12O7 WBGKMAVZYFBMQE-WFASDCNBSA-N Oc1cc(O)c2c(c1)C(=O)[C@@H]([C@H](O2)O)c1ccc(c(c1)O)O InChI=1S/C15H12O7/c16-7-4-8-13(20)12(6-1-2-9(17)10(18)3-6)15(21)22-14(8)11(19)5-7/h1-5,12,15-19,21H/t12-,15-/m0/s1 (2S,3R)-3-(3,4-dihydroxyphenyl)-2,6,8-trihydroxy-2,3-dihydrochromen-4-one 304.06 57336522 BXGC0042508 bilobalide C15H18O8 MOLPUWBMSBJXER-ISSLQHLCSA-N O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1C3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15?/m0/s1 326.1 12308750 CHEMBL3348958 BXGC0042509 ent-13S-hydroxy-16-atisene-3,14-dione C20H28O3 UQKJSKXVMBIKGF-KIINSAQZSA-N C=C1C[C@]23CC[C@H]4[C@@]([C@@H]3C[C@@H]1[C@@H](C2=O)O)(C)CCC(=O)C4(C)C InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13+,14-,16-,19+,20-/m0/s1 316.2 14262780 CHEMBL460555 BXGC0042510 Fluoxetine C17H18F3NO RTHCYVBBDHJXIQ-UHFFFAOYSA-N CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine 309.13 3386 DB00472 30130 CHEMBL41 BXGC0042511 Beta-(3,4-Dihydroxyphenyl)Ethyl-3-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside C28H34O15 YWKLZOGFDAIZCI-FQMHKDNFSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C28H34O15/c29-11-20-22(36)23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1 [(2R,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 610.19 51042402 50339149 CHEMBL1689259 BXGC0042512 n.a C28H30O9 HRUAQJXBUYEBPK-IIOAQAAUSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)CC=C3)O1)C InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4-5,7,14-16,18-19,33H,6,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26+,27+,28-/m0/s1 510.19 BXGC0042513 Simalikalactone D C25H34O9 OKIKYYZNNZCZRX-ZPUVFWQWSA-N CC[C@H](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)C InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1 478.22 15161842 CHEMBL480882 BXGC0042514 Ancistrocladine C25H29NO4 XUFOYASAFNKRRE-UHFFFAOYSA-N COc1cc(O)c(c2c1C(C)NC(C2)C)c1c(C)cc(c2c1cccc2OC)OC InChI=1S/C25H29NO4/c1-13-10-20(29-5)25-16(8-7-9-19(25)28-4)22(13)24-17-11-14(2)26-15(3)23(17)21(30-6)12-18(24)27/h7-10,12,14-15,26-27H,11H2,1-6H3 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol 407.21 4332940 BXGC0042515 8-Methoxy-9-O-Isobutyrylthymol C15H22O4 JUQOFHFHZAKXEM-UHFFFAOYSA-N COC(c1ccc(cc1O)C)(COC(=O)C(C)C)C InChI=1S/C15H22O4/c1-10(2)14(17)19-9-15(4,18-5)12-7-6-11(3)8-13(12)16/h6-8,10,16H,9H2,1-5H3 [2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylpropanoate 266.15 11065379 CHEMBL1795995 BXGC0042516 Menthanyl acetate C12H22O2 HBNHCGDYYBMKJN-UHFFFAOYSA-N CC1CCC(CC1)C(OC(=O)C)(C)C InChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3 2-(4-methylcyclohexyl)propan-2-yl acetate 198.16 6631 BXGC0042517 Digallic acid methyl C15H12O9 XMWQFDURKXLKMP-UHFFFAOYSA-N COC(=O)c1cc(OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1)O)O InChI=1S/C15H12O9/c1-23-14(21)7-4-10(18)13(20)11(5-7)24-15(22)6-2-8(16)12(19)9(17)3-6/h2-5,16-20H,1H3 (2,3-dihydroxy-5-methoxycarbonylphenyl) 3,4,5-trihydroxybenzoate 336.05 10131824 BXGC0042518 Lonijaposide H C27H33NO13 UVMYLENKGIUJAG-ICNBXRGLSA-N C=C[C@H]1[C@@H](OC=C(/C/1=C/Cc1c[n+](CCCC(=O)O)cc(c1)C(=O)[O-])C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H33NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,7,9-11,13,16,19,21-23,26-27,29,32-34H,1,4-6,8,12H2,2H3,(H-,30,31,35,36)/b17-7+/t16-,19-,21-,22+,23-,26+,27+/ 579.2 56599868 CHEMBL1928046 BXGC0042519 Glimepiride C24H34N4O5S WIGIZIANZCJQQY-RUCARUNLSA-N CCC1=C(C)CN(C1=O)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@@H]1CC[C@H](CC1)C)O)O InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- 490.22 DB00222 CHEMBL1481 BXGC0042520 Pentyl 3-(3,4-Dihydroxyphenyl)Acrylate C14H18O4 ULPIXLKKVGJPCT-SOFGYWHQSA-N CCCCCOC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C14H18O4/c1-2-3-4-9-18-14(17)8-6-11-5-7-12(15)13(16)10-11/h5-8,10,15-16H,2-4,9H2,1H3/b8-6+ pentyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 250.12 15086370 CHEMBL2088769 BXGC0042521 Copticide II C21H20O12 BBFYUPYFXSSMNV-HMFCTUEFSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19-,21-/m1/s1 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 89654040 BXGC0042522 1Alpha,4Beta,10Alpha-Trihydroxy-5Betahguai-7(11),8-Dien-12,8-Olide C15H20O5 HPNXJLIPUVXDNH-BEAPCOKYSA-N CC1=C2C[C@@H]3[C@@](C)(O)CC[C@]3([C@](C=C2OC1=O)(C)O)O InChI=1S/C15H20O5/c1-8-9-6-11-13(2,17)4-5-15(11,19)14(3,18)7-10(9)20-12(8)16/h7,11,17-19H,4-6H2,1-3H3/t11-,13+,14-,15+/m1/s1 (5R,5aS,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one 280.13 71725779 CHEMBL2386506 BXGC0042523 n.a C26H32O8 WIZTTYONBFRXCA-NHDPSOOVSA-N COc1cc(O)c(c(c1C(=O)/C(=C/c1ccc(cc1O)O)/O)O)CC(C(=C)C)CCC(O)(C)C InChI=1S/C26H32O8/c1-14(2)15(8-9-26(3,4)33)10-18-20(29)13-22(34-5)23(24(18)31)25(32)21(30)11-16-6-7-17(27)12-19(16)28/h6-7,11-13,15,27-31,33H,1,8-10H2,2-5H3/b21-11- 472.21 118732443 CHEMBL3410512 BXGC0042524 Volkensiflavone C30H20O10 YOGANETYFUQWIM-PXJZQJOASA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m1/s1 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 540.11 23844069 CHEMBL463023 BXGC0042525 3,6-Bis(3,4,5-Trimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan C24H30O8 HRLFUIXSXUASEX-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 446.19 99091 69394 CHEMBL1412125 BXGC0042526 vasicine C11H12N2O YIICVSCAKJMMDJ-UHFFFAOYSA-N OC1CCN2C1=Nc1ccccc1C2 InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2 188.09 72610 CHEMBL1186527 BXGC0042527 2-Methoxy-2-Methylpropane C5H12O BZLVMXJERCGZMT-UHFFFAOYSA-N COC(C)(C)C InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 2-methoxy-2-methylpropane 88.09 15413 CHEMBL1452799 BXGC0042528 (3R)-6,7-Dimethoxy-3-(4-Methoxy-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One C22H23NO7 AKNNEGZIBPJZJG-QRWMCTBCSA-N COc1ccc2c(c1OC)C(=O)O[C@H]2C1N(C)CCc2c1c(OC)c1c(c2)OCO1 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17?,18-/m1/s1 (3R)-6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one 413.15 5320010 CHEMBL1570261 BXGC0042529 Breynceanothanolic Acid C29H40O5 SNCMVKNGLNUISS-GCWSBASFSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@]34[C@@]([C@@]1(CC2)C(=O)O3)(C)CC[C@@]12[C@@]4(O1)[C@@H](C)CC2(C)C)C(=O)O InChI=1S/C29H40O5/c1-16(2)18-7-9-25(21(30)31)12-13-26-19(20(18)25)8-10-28(33-22(26)32)24(26,6)11-14-27-23(4,5)15-17(3)29(27,28)34-27/h17-20H,1,7-15H2,2-6H3,(H,30,31)/t17-,18-,19+,20+,24-,25-,26+,27+,28+,29-/m0/s1 468.29 53355687 CHEMBL1782589 BXGC0042530 n.a C39H38O20 SVWGZAOFZPHNJL-KMKFZPLVSA-O OC(=[O+]C[C@H]1O[C@@H](OC2=Cc3c(cc(cc3OC2=C2C=CC(=O)C=C2)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C=Cc1ccc(cc1)O InChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-16H2,(H3-,40,41 827.2 BXGC0042531 (Cis)-Heptadeca-8,10,12-Triene-4,6-Diyne-1,14-Diol C17H22O2 FQVNSJQTSOVRKZ-YNQQSWPQSA-N CCCC(/C=C/C=C/C=C/C#CC#CCCCO)O InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+ (8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol 258.16 5281132 CHEMBL453245 BXGC0042532 Lonijaposide J C24H32NO10.ClH NXVSHRKSOYHAHU-GVTJHXRVSA-M OCC[n+]1cccc(c1)/C=C/[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.[Cl-] InChI=1S/C24H32NO10.ClH/c1-3-15-16(7-6-14-5-4-8-25(11-14)9-10-26)17(22(31)32-2)13-33-23(15)35-24-21(30)20(29)19(28)18(12-27)34-24;/h3-8,11,13,15-16,18-21,23-24,26-30H,1,9-10,12H2,2H3;1H/q+1;/p-1/b7-6+;/t15-,16+,18-,19-,20+,21-,23+,24+;/m1./s1 494.2 56599869 CHEMBL1928048 BXGC0042533 Buxalongifolamidine C35H50N2O5 SQULXMOMDPJQNT-QCFSPYGNSA-N OC[C@]1(C)[C@H](C=C[C@]2([C@H]1CC[C@@H]1C(=CC[C@]3([C@@]1(C)C[C@H]([C@@H]3[C@@H](N(C)C)C)OC(=O)C)C)C2)O)N=C(c1ccccc1)O InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,3 578.37 53324854 50335590 CHEMBL1651040 BXGC0042534 Hyponine E C45H48N2O19 PMRSIAJYXABCTQ-IWYQQVOHSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)c1cccnc1)[C@H]4OC(=O)c1ccco1)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-12-9-15-46-18-27)30-34(64-41(55)29-14-11-17-57-29)45(44,43(35,8)56)66-42(30,7)19-59-40(54)28-13-10-16-47-31(21)28/h9-18,21-22,30,32-37,56 920.29 44583772 CHEMBL501685 BXGC0042535 3',4',5,5',7-Pentahydroxy-3alpha-(D-rhamnopyranosyloxy)flavone C21H20O12 DCYOADKBABEMIQ-IEXKHBKUSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21?/m1/s1 464.1 21026818 CHEMBL3759185 BXGC0042536 pimelotide A C30H42O9 XRYQMTUHMOLDGS-AIOQNSAXSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]6([C@@H]2O)O[C@](OC6=O)([C@@H]1[C@@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17+,18+,19+,20-,21+,22-,23+,25-,26+,27-,28?,29+,30-/m0/s1 546.28 44613292 CHEMBL2376813 BXGC0042537 Lonijaposide F C24H29NO11 KKLONPANWKAOPP-DFEUVTCYSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](CC)cc(c1)C(=O)O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H29NO11/c1-3-14-15(6-5-12-7-13(21(30)31)9-25(4-2)8-12)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3,5-9,11,14-15,17-20,23-24,26-29H,1,4,10H2,2H3,(H-,30,31,32,33)/b6-5+/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1 507.17 56599668 CHEMBL1928044 BXGC0042538 n.a C25H44N2O UCNIUVSOJLHWRM-NWSCHUGZSA-N OC[C@@]12CC[C@H]3[C@@H]([C@@H]2CC[C@H]1[C@H](N(C)C)C)CC=C1[C@]3(C)CC[C@H](C1)N(C)C InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19-,20+,21+,22+,23+,24+,25+/m1/s1 388.35 BXGC0042539 heraclenol C16H16O6 FOINLJRVEBYARJ-NSHDSACASA-N O=c1ccc2c(o1)c(OC[C@@H](C(O)(C)C)O)c1c(c2)cco1 InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m0/s1 9-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one 304.09 40429858 BXGC0042540 hyperxanthone C C18H16O7 GONMHOQVFDWXLV-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c(CC(C(=C)C)O)c(c(c1)O)O InChI=1S/C18H16O7/c1-7(2)10(20)5-9-15-14(6-12(22)17(9)23)25-13-4-8(19)3-11(21)16(13)18(15)24/h3-4,6,10,19-23H,1,5H2,2H3 344.09 11302345 CHEMBL484835 BXGC0042541 fructose-6-phosphate C6H13O9P BGWGXPAPYGQALX-ARQDHWQXSA-N OC[C@@]1(O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1 260.03 440641 F6P CHEMBL604196 BXGC0042542 n.a C13H14 FOMAOEPKZJWTIQ-XLHJHJRISA-N CC1=CC=C[C@@H]2C(=CC=C2C)C=C1 InChI=1S/C13H14/c1-10-4-3-5-13-11(2)7-9-12(13)8-6-10/h3-9,13H,1-2H3/b5-3-,8-6-,10-4-/t13-/m0/s1 170.11 BXGC0042543 Chisomicine A C32H38O8 XVHXALVCAPLJJX-TXTGMHMPSA-N COC(=O)C[C@H]1[C@@]2(C)CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C=C[C@H]2OC(=O)/C(=C/C)/C)CC(=O)O[C@H]3c1ccoc1)C InChI=1S/C32H38O8/c1-7-18(2)29(36)39-25-9-8-20-21(32(5)23(15-26(34)37-6)31(25,4)16-24(32)33)10-12-30(3)22(20)14-27(35)40-28(30)19-11-13-38-17-19/h7-9,11,13,17,21,23,25,28H,10,12,14-16H2,1-6H3/b9-8-,18-7+/t21-,23-,25+,28-,30+,31+,32+/m0/s1 550.26 53356104 CHEMBL1782585 BXGC0042544 guaiacol C7H8O2 LHGVFZTZFXWLCP-QYKNYGDISA-N COc1cccc(c1O)[2H] InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3/i4D 2-deuterio-6-methoxyphenol 124.05 10725347 BXGC0042545 arabitol C5H12O5 HEBKCHPVOIAQTA-IMJSIDKUSA-N OC[C@@H](C([C@H](CO)O)O)O InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 (2S,4S)-pentane-1,2,3,4,5-pentol 152.07 439255 SST BXGC0042546 5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-2,3-Dihydrochromen-4-One C16H14O5 DJOJDHGQRNZXQQ-UHFFFAOYSA-N COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(cc1)O InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 286.08 348130 50049387 CHEMBL74852 BXGC0042547 (11S)-10Alpha-Hydroxy-3-Oxoguaia-4-Eno-12,6Alpha-Lactone C15H20O4 FUKGETHUQZLZRJ-YIUCUBBLSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]([C@H]1C2=C(C)C(=O)C1)(C)O InChI=1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h7,9-10,13,18H,4-6H2,1-3H3/t7-,9-,10+,13-,15+/m0/s1 (3S,3aS,6R,6aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9b-hexahydro-3H-azuleno[4,5-b]furan-2,8-dione 264.14 14263690 CHEMBL516875 BXGC0042548 Eurycomanol C20H26O9 QPHFGJSVJHRLFM-DKYAGLTCSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@]3(O)OC[C@]41[C@@H](C2)OC(=O)[C@@H](C4(C(=C)[C@H]3O)O)O InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9-14,16,21-24,26-27H,2,5-6H2,1,3H3/t9-,10-,11+,12+,13+,14-,16+,17+,18+,19?,20-/m0/s1 410.16 10476658 BXGC0042549 9-Acetoxy-8,10-Epoxythymol 3-O-Tiglate C17H20O5 XRTYDFQPBORLIK-LFYBBSHMSA-N C/C=C(/C(=O)Oc1cc(C)ccc1C1(COC(=O)C)CO1)\C InChI=1S/C17H20O5/c1-5-12(3)16(19)22-15-8-11(2)6-7-14(15)17(10-21-17)9-20-13(4)18/h5-8H,9-10H2,1-4H3/b12-5+ [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate 304.13 56680552 CHEMBL1795990 BXGC0042550 trans-4'',5-dihydroxy-3-methoxystilbene-5-O-[alpha-L-rhamnopyranosyl-(1->6)]-beta-D-glucopyranoside C27H34O12 XKRQDCRMDCIEEB-MQKVEOCDSA-N COc1cc(cc(c1)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H34O12/c1-13-20(29)22(31)24(33)26(37-13)36-12-19-21(30)23(32)25(34)27(39-19)38-18-10-15(9-17(11-18)35-2)4-3-14-5-7-16(28)8-6-14/h3-11,13,19-34H,12H2,1-2H3/b4-3+/t13-,19+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol 550.21 11168830 50259882 CHEMBL477753 BXGC0042551 Cistanoside E C21H32O12 KNVLNWLGXNQJNJ-MGXJDOAZSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H32O12/c1-9-14(24)16(26)17(27)21(31-9)33-19-15(25)13(8-22)32-20(18(19)28)30-6-5-10-3-4-11(23)12(7-10)29-2/h3-4,7,9,13-28H,5-6,8H2,1-2H3/t9-,13+,14-,15+,16+,17+,18+,19-,20+,21-/m0/s1 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol 476.19 21632979 BXGC0042552 Tribulosaponin B C51H84O22 VASXPBMMRNFFNP-LXPGNASGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1 InChI=1S/C51H84O22/c1-20(19-65-46-40(61)38(59)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-47-41(62)37(58)34(55)22(3)66-47)43(64)44(32(18-54)71-49)72-48-42(63)39(60)36(57)31(17-53)70-4 1048.55 21628402 BXGC0042553 2,3-Bis-[3-(3,4-Dihydroxy-Phenyl)-Acryloyloxy]-Succinic Acid C22H18O12 YDDGKXBLOXEEMN-FCXRPNKRSA-N O=C(OC(C(C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+ 2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid 474.08 5315820 CHEMBL63592 BXGC0042554 1-phenethylimidazolidine-2,4,5-trione C11H10N2O3 DVYLVCFIZKRPLK-UHFFFAOYSA-N O=C1N=C(C(=O)N1CCc1ccccc1)O InChI=1S/C11H10N2O3/c14-9-10(15)13(11(16)12-9)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14,16) 218.07 10632596 CHEMBL1762070 BXGC0042555 beta-Duprezianane C15H24 SODGFMASLAAZRW-UKTARXLSSA-N C=C1C[C@]23CC[C@@H]1C([C@@H]3CC[C@H]2C)(C)C InChI=1S/C15H24/c1-10-9-15-8-7-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15-/m1/s1 204.19 91750164 BXGC0042556 amurenoside A C43H48O23 MJIKFVGKCRVQNL-WQKFSZIYSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]2O)C)ccc1O InChI=1S/C43H48O23/c1-15-29(50)33(54)35(56)42(61-15)66-40-34(55)31(52)26(14-59-41-36(57)38(30(51)16(2)60-41)64-27(49)9-5-17-4-7-21(46)24(10-17)58-3)63-43(40)65-39-32(53)28-23(48)12-19(44)13-25(28)62-37(39)18-6-8-20(45)22(47)11-18/h4-13,15-16,26,29-31,33-3 [(2R,3R,4R,5S,6S)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxy-3-methoxyphe 932.26 10653411 BXGC0042557 Chlorajapolide D C15H20O4 QKAOLXBSWUJRPA-NBVFDPJVSA-N OC[C@@]1(O)[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C InChI=1S/C15H20O4/c1-7-8-3-12-14(2,5-11(8)19-13(7)17)9-4-10(9)15(12,18)6-16/h9-12,16,18H,3-6H2,1-2H3/t9-,10+,11+,12-,14+,15-/m1/s1 264.14 50993900 CHEMBL1669181 BXGC0042558 pinoresinol C20H22O6 HGXBRUKMWQGOIE-USWSZDBUSA-N COc1cc(ccc1O)C1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20?/m0/s1 4-[(3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 358.14 17750970 BXGC0042559 n.a C32H54O FGNWCYYZFNFGTP-OXJVZBCFSA-N CC[C@]12CC[C@]3([C@@]([C@@H]2CC[C@@H]2[C@H]1CCC(=O)C2(C)C)(C)CC[C@@H]3[C@@H](CC[C@H](C(=C)C)C)C)C InChI=1S/C32H54O/c1-10-32-20-19-30(8)24(23(5)12-11-22(4)21(2)3)17-18-31(30,9)27(32)15-13-25-26(32)14-16-28(33)29(25,6)7/h22-27H,2,10-20H2,1,3-9H3/t22-,23-,24-,25-,26-,27+,30-,31+,32+/m1/s1 454.42 BXGC0042560 N,N-Dimethylpropan-2-Amine C5H13N VMOWKUTXPNPTEN-UHFFFAOYSA-N CN(C(C)C)C InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3 N,N-dimethylpropan-2-amine 87.1 70452 CHEMBL1524256 BXGC0042561 n.a C20H23NO5 WVGKKVOLNYNBFM-WSTZPKSXSA-N COC(=O)c1cc2c(cc1OC)CCN1[C@]32C[C@@H]2OCO[C@@H]2C=C3CC1 InChI=1S/C20H23NO5/c1-23-16-7-12-3-5-21-6-4-13-8-17-18(26-11-25-17)10-20(13,21)15(12)9-14(16)19(22)24-2/h7-9,17-18H,3-6,10-11H2,1-2H3/t17-,18+,20-/m1/s1 357.16 BXGC0042562 Acrylamide C3H5NO HRPVXLWXLXDGHG-UHFFFAOYSA-N OC(=N)C=C InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) prop-2-enamide 71.04 6579 1HC CHEMBL348107 BXGC0042563 Squadiolin B C37H68O8 OICKTCBVAYOJGE-CRYMFWFMSA-N CCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@H](CC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O)O InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34(41)24-25-35(42)36-26-21-30(45-36)19-16-13-10-8-9-12-15-18-29-27-28(2)44-37(29)43/h27-28,30-36,38-42H,3-26H2,1-2H3/t28-,30-,31-,32-,33-,34-,35+,36+/m0/s1 (2S)-2-methyl-4-[9-[(2S,5R)-5-[(1R,4S,5S,8S,9S)-1,4,5,8,9-pentahydroxynonadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one 640.49 44577075 CHEMBL500519 BXGC0042564 Symplocososide N C56H82O19 VWGRQOQBKGDNRR-YJIUYGCQSA-N CCC(C(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)C(C)(C)C[C@@H]2[C@@]1(CO)[C@H](O)[C@H](O)[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C InChI=1S/C56H82O19/c1-10-27(2)48(69)75-46-45(72-35(59)19-16-28-14-12-11-13-15-28)51(3,4)24-30-29-17-18-33-53(7)22-21-34(52(5,6)32(53)20-23-54(33,8)55(29,9)43(65)44(66)56(30,46)26-58)71-50-42(39(63)38(62)41(73-50)47(67)68)74-49-40(64)37(61)36(60)31(25-57)7 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]ox 1058.55 16099390 CHEMBL509000 BXGC0042565 Cudraxanthone M C23H24O6 ZYJVDWWKUSJAQY-UHFFFAOYSA-N CC(=CCc1c(O)c(O)cc2c1oc1cc3OC(C(c3c(c1c2=O)O)(C)C)C)C InChI=1S/C23H24O6/c1-10(2)6-7-12-19(25)14(24)8-13-20(26)17-15(29-22(12)13)9-16-18(21(17)27)23(4,5)11(3)28-16/h6,8-9,11,24-25,27H,7H2,1-5H3 4,7,8-trihydroxy-2,3,3-trimethyl-9-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one 396.16 11689770 50175018 CHEMBL371024 BXGC0042566 heyneanine C19H24N2O TVPHSOXWTLOHCG-CCISYGEFSA-N C[C@@H]([C@@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cccc2)O InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12-,15-,16-,19-/m0/s1 296.19 44566758 CHEMBL461609 BXGC0042567 n.a C30H46O6 WLEDTAYHFTUEGR-ROKIPHJJSA-N O=C[C@H]1[C@H](C(=O)C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CCCC2(C)C InChI=1S/C30H46O6/c1-17(32)26-20(16-31)30(8)24(14-21(26)35-18(2)33)29(7)13-10-22-27(4,5)11-9-12-28(22,6)23(29)15-25(30)36-19(3)34/h16,20-26H,9-15H2,1-8H3/t20-,21+,22+,23+,24-,25-,26-,28-,29+,30+/m0/s1 502.33 BXGC0042568 Pacovatinin A C20H30O3 PNIXSRYDZHWMFH-VTLCFXCSSA-N O=C1OC/C(=C\CC2C(=C)[C@@H](O)C[C@@H]3[C@]2(C)CCCC3(C)C)/C1 InChI=1S/C20H30O3/c1-13-15(7-6-14-10-18(22)23-12-14)20(4)9-5-8-19(2,3)17(20)11-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6-/t15?,16-,17-,20+/m0/s1 (4Z)-4-[2-[(3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one 318.22 52946130 CHEMBL1288185 BXGC0042569 2,3-Dihydro-3beta-(4-methoxybenzyl)-6-methyl-8-methoxy-5,7-dihydroxy-4H-1-benzopyran-4-one C19H20O6 RPWMHBQEUCKBPH-GFCCVEGCSA-N COc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)c(c(c2OC)O)C InChI=1S/C19H20O6/c1-10-15(20)14-17(22)12(8-11-4-6-13(23-2)7-5-11)9-25-18(14)19(24-3)16(10)21/h4-7,12,20-21H,8-9H2,1-3H3/t12-/m1/s1 (3R)-5,7-dihydroxy-8-methoxy-3-[(4-methoxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one 344.13 46886722 CHEMBL1098292 BXGC0042570 Jatamanvaltrate A C34H52O15 RSFLKWAAFPCZOO-YXIIQOEFSA-N CC(CC(=O)O[C@@H]1OC=C([C@@]2([C@H]1[C@@](O)(COC(=O)CC(OC(=O)C)(C)C)[C@H](C2)OC(=O)C)O)COC(=O)C(C(C)C)OC(=O)CC(C)C)C InChI=1S/C34H52O15/c1-18(2)11-25(37)47-28(20(5)6)30(40)43-15-23-16-44-31(48-26(38)12-19(3)4)29-33(23,41)13-24(46-21(7)35)34(29,42)17-45-27(39)14-32(9,10)49-22(8)36/h16,18-20,24,28-29,31,41-42H,11-15,17H2,1-10H3/t24-,28?,29-,31-,33-,34+/m0/s1 [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate 700.33 42640645 CHEMBL552776 BXGC0042571 Quinine C20H24N2O2 LOUPRKONTZGTKE-VOMFEXJBSA-N C=C[C@H]1CN2CCC1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1 (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol 324.18 8549 50411276 CHEMBL387326 BXGC0042572 1-O-Acetylmethyl Rocaglate C29H28O9 XGFHSPORRWHGPC-IDAMAFBJSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O)OC(=O)C)c(OC)cc(c3)OC InChI=1S/C29H28O9/c1-16(30)37-26-23(27(31)32)24(17-8-6-5-7-9-17)29(18-10-12-19(34-2)13-11-18)28(26,33)25-21(36-4)14-20(35-3)15-22(25)38-29/h5-15,23-24,26,33H,1-4H3,(H,31,32)/t23-,24-,26-,28+,29+/m1/s1 (1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid 520.17 44575584 CHEMBL517992 BXGC0042573 11-methoxyibogamine C20H26N2O UCIDWKVIQZIKEK-CATNNOJYSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1C(C2)c1[nH]c2c(c1CC3)ccc(c2)OC InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17?,20-/m0/s1 310.2 44566754 CHEMBL468036 BXGC0042574 Ibogaine C20H26N2O HSIBGVUMFOSJPD-NXWOVTFFSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cc(cc2)OC InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1 310.2 442108 50206577 CHEMBL222287 BXGC0042575 Squafosacin B C37H68O7 NNWVJTKJMJKOEU-CTBBGLRNSA-N CCCCCCC(C(CCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H68O7/c1-3-4-5-17-22-31(38)32(39)23-18-14-15-20-25-34(41)36-27-26-35(44-36)33(40)24-19-13-11-9-7-6-8-10-12-16-21-30-28-29(2)43-37(30)42/h28-29,31-36,38-41H,3-27H2,1-2H3/t29-,31?,32?,33+,34+,35+,36+/m0/s1 (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1,8,9-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 624.5 44577070 CHEMBL442949 BXGC0042576 Jatamanvaltrate L C25H38O10 ZLGMGWPIAQVIEN-PDQNLLLBSA-N CC(CC(=O)O[C@@H]1OC=C([C@@]2([C@H]1[C@@]1(CO1)[C@H](C2)O)O)COC(=O)C(C(C)C)OC(=O)CC(C)C)C InChI=1S/C25H38O10/c1-13(2)7-18(27)34-20(15(5)6)22(29)31-10-16-11-32-23(35-19(28)8-14(3)4)21-24(16,30)9-17(26)25(21)12-33-25/h11,13-15,17,20-21,23,26,30H,7-10,12H2,1-6H3/t17-,20?,21-,23-,24-,25+/m0/s1 [(1S,4aR,6S,7R,7aS)-4a,6-dihydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate 498.25 42638126 CHEMBL551501 BXGC0042577 (-)-Androbiphenyline C21H25NO6 DMFNBXZGZQLZMS-AWEZNQCLSA-N COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c3O)OC)N=C(O)C InChI=1S/C21H25NO6/c1-11(23)22-14-8-6-12-10-16(26-3)20(27-4)21(28-5)17(12)13-7-9-15(25-2)19(24)18(13)14/h7,9-10,14,24H,6,8H2,1-5H3,(H,22,23)/t14-/m0/s1 N-[(7S)-8-hydroxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-dibenzo[5,3-b:2',4'-e][7]annulen-7-yl]acetamide 387.17 10927179 CHEMBL498122 BXGC0042578 Squadiolin A C37H68O8 HCSSMEMSGLDFIN-GHTOWDLGSA-N CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O)O InChI=1S/C37H68O8/c1-3-4-5-15-19-30(38)20-17-22-33(41)35-25-26-36(45-35)34(42)24-23-32(40)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)44-37(29)43/h27-28,30-36,38-42H,3-26H2,1-2H3/t28-,30?,31+,32+,33-,34+,35+,36+/m0/s1 (2S)-4-[(13R,14R,17R)-17-[(2R,5R)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]-13,14,17-trihydroxyheptadecyl]-2-methyl-2H-furan-5-one 640.49 44577074 CHEMBL448701 BXGC0042579 Sucutinirane A C22H32O5 SBMJOOYWCLPOPY-RTVASPDHSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](C)C3=CC(=O)O[C@@]3(C[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C)O InChI=1S/C22H32O5/c1-12-14-9-17(26-13(2)23)19-20(3,4)7-6-8-21(19,5)16(14)11-22(25)15(12)10-18(24)27-22/h10,12,14,16-17,19,25H,6-9,11H2,1-5H3/t12-,14+,16+,17+,19+,21-,22-/m1/s1 [(4aS,5S,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate 376.22 24863609 CHEMBL514119 BXGC0042580 Coronaridine C21H26N2O2 NVVDQMVGALBDGE-KSWFMABOSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2 InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1 338.2 73489 50329102 CHEMBL364613 BXGC0042581 (+)-isodihydrocarveol C10H18O KRCZYMFUWVJCLI-AEJSXWLSSA-N CC(=C)[C@@H]1CC[C@@H]([C@H](C1)O)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1 (1S,2S,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol 154.14 443165 BXGC0042582 14Alpha-Hydroxyisocrebrine N-Oxide C24H27NO6 MSEYHQHYVWQFRE-ACYOWCCNSA-N COc1cc2c(cc1OC)c1CN3(=O)CCC[C@H]3[C@H](c1c1c2c(OC)c(OC)cc1)O InChI=1S/C24H27NO6/c1-28-18-8-7-13-21-16(12-25(27)9-5-6-17(25)23(21)26)14-10-19(29-2)20(30-3)11-15(14)22(13)24(18)31-4/h7-8,10-11,17,23,26H,5-6,9,12H2,1-4H3/t17-,23+,25?/m0/s1 (13aS,14S)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium-14-ol 425.18 15768065 CHEMBL1092162 BXGC0042583 Symplocososide R C57H90O19 ORGUHEZYVWCXQM-PDIAMSGGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C57H90O19/c1-13-29(5)49(70)76-47-46(73-36(60)23-28(4)16-14-15-27(2)3)52(6,7)24-31-30-17-18-34-54(10)21-20-35(53(8,9)33(54)19-22-55(34,11)56(30,12)44(66)45(67)57(31,47)26-59)72-51-43(40(64)39(63)42(74-51)48(68)69)75-50-41(65)38(62)37(61)32(25-58)7 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropice 1078.61 16099388 CHEMBL453785 BXGC0042584 Granaxylocarpin A C34H44O12 WLGITUVANAQCQM-CZXGELTISA-N CCC(C(=O)O[C@@H]1C(C(=O)[C@@H]([C@H](C1(C)C)CC(=O)OC)C)[C@H]([C@@]1(O)C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)OC(=O)C)C InChI=1S/C34H44O12/c1-9-17(2)31(40)46-29-26(27(39)18(3)21(32(29,5)6)14-24(37)42-8)30(44-19(4)35)34(41)22-15-25(38)45-28(20-11-13-43-16-20)33(22,7)12-10-23(34)36/h11,13,15-18,21,26,28-30,41H,9-10,12,14H2,1-8H3/t17?,18-,21-,26?,28+,29-,30-,33-,34+/m1/s1 [(1R,3R,4R)-6-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-5-oxocyclohexyl] 2-methylbutanoate 644.28 44421657 CHEMBL389681 BXGC0042585 n.a C30H48O5 OXVUXGFZHDKYLS-RSHYBKFXSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@](C)(O)[C@@H](C)CC1)C(=O)O)C InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20-,21+,22+,23-,26-,27+,28+,29-,30-/m0/s1 488.35 BXGC0042586 alpha-amyrin palmitate C46H80O2 BHPGRVQWTLDDQX-AGIALZFVSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37+,38-,39+,41+,43+,44+,45-,46-/m1/s1 664.62 44575982 CHEMBL502320 BXGC0042587 Symplocososide P C61H90O24 KVGBTCLZIJIZOM-SQSZGAPHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)c2ccccc2)CO)O)C)C)[C@@H]([C@ InChI=1S/C61H90O24/c1-11-27(2)51(75)85-49-48(84-52(76)29-15-13-12-14-16-29)56(4,5)23-31-30-17-18-35-58(8)21-20-36(57(6,7)34(58)19-22-59(35,9)60(30,10)46(71)47(72)61(31,49)26-64)80-55-45(83-54-41(70)39(68)37(66)32(24-62)78-54)43(77-28(3)65)42(44(82-55)50(7 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[( 1206.58 16099391 CHEMBL502899 BXGC0042588 Symplocososide Q C64H102O23 JJEOJVCZWZVKJQ-LOCKPRQPSA-N CCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H InChI=1S/C64H102O23/c1-14-32(6)54(77)87-53-52(83-40(68)25-31(5)18-16-17-30(3)4)59(7,8)26-34-33-19-20-38-61(11)23-22-39(60(9,10)37(61)21-24-62(38,12)63(33,13)50(75)51(76)64(34,53)29-67)82-58-48(85-57-45(73)43(71)41(69)35(27-65)80-57)46(74)47(49(86-58)55(78 ethyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahyd 1238.68 16099387 CHEMBL498952 BXGC0042589 Jatamanvaltrate D C34H46O14 UWCWLUDDBLLVGQ-MKIXRFLUSA-N CC(CC(=O)O[C@@H]1OC=C([C@@]2([C@H]1[C@@](O)(COC(=O)c1ccccc1O)[C@H](C2)OC(=O)C)O)COC(=O)C(C(C)C)OC(=O)CC(C)C)C InChI=1S/C34H46O14/c1-18(2)12-26(37)47-28(20(5)6)31(40)43-15-22-16-44-32(48-27(38)13-19(3)4)29-33(22,41)14-25(46-21(7)35)34(29,42)17-45-30(39)23-10-8-9-11-24(23)36/h8-11,16,18-20,25,28-29,32,36,41-42H,12-15,17H2,1-7H3/t25-,28?,29-,32-,33-,34+/m0/s1 [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-4-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate 678.29 42640647 CHEMBL553189 BXGC0042590 11-hydroxycoronaridine C21H26N2O3 GFEUNVMURRUASI-NBEPNCHPSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)ccc(c2)O InChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-16(6-7-23(11-12)19(13)21)15-5-4-14(24)9-17(15)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/t12-,13-,19-,21+/m0/s1 354.19 44566751 CHEMBL517789 BXGC0042591 Plakortide F C21H38O4 JOIXERUBSWWODE-RQGNMBLMSA-N CC/C=C/C(CCC[C@]1(CC)OO[C@H]([C@H](C1)CC)CC(=O)OC)CC InChI=1S/C21H38O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10,12,17-19H,6-9,11,13-16H2,1-5H3/b12-10+/t17?,18-,19-,21-/m0/s1 methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetate 354.28 10450815 CHEMBL482405 BXGC0042592 Insularoside 3'-glucoside C38H46O18 HSKJIGQLAWRQNO-LOBGWSGCSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H](/C/2=C\C)CC(=O)OCCc2ccc(c(c2)Oc2ccc(CCOC3=O)cc2)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C38H46O18/c1-2-21-22-14-28(42)49-11-10-19-5-8-24(41)25(13-19)52-20-6-3-18(4-7-20)9-12-50-35(48)23(22)17-51-36(21)56-38-33(47)34(30(44)27(16-40)54-38)55-37-32(46)31(45)29(43)26(15-39)53-37/h2-8,13,17,22,26-27,29-34,36-41,43-47H,9-12,14-16H2,1H3/b2 790.27 100926586 BXGC0042593 n.a C17H15NO3 PNWFFHDUJSJLLU-VCHYOVAHSA-N Oc1ccc2c(c1)/C=N/CCc1c(C(=O)C2)ccc(c1)O InChI=1S/C17H15NO3/c19-14-2-1-11-9-17(21)16-4-3-15(20)7-12(16)5-6-18-10-13(11)8-14/h1-4,7-8,10,19-20H,5-6,9H2/b18-10+ 281.11 CHEMBL512406 BXGC0042594 Gleditsioside J C74H120O39 QNSISMOIISIICW-KSFVOGLSSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@ InChI=1S/C74H120O39/c1-26-55(108-62-54(96)56(32(80)24-100-62)109-60-49(91)40(82)29(77)21-98-60)53(95)59(111-64-52(94)46(88)43(85)33(19-75)104-64)66(103-26)112-58-48(90)44(86)34(20-76)105-67(58)113-68(97)74-16-15-69(2,3)17-28(74)27-9-10-37-71(6)13-12-39(70 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxyme 1632.74 100945176 CHEMBL3352864 BXGC0042595 n.a C22H24O2 IOKJHFYJRMTPMJ-UGKGYDQZSA-N CC(=CCc1c(C)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc(c2)C)C InChI=1S/C22H24O2/c1-13(2)5-8-16-15(4)7-10-18-21(16)23-12-19-17-9-6-14(3)11-20(17)24-22(18)19/h5-7,9-11,19,22H,8,12H2,1-4H3/t19-,22-/m0/s1 320.18 BXGC0042596 Isoniazid C6H7N3O QRXWMOHMRWLFEY-UHFFFAOYSA-N NNC(=O)c1ccncc1 InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) pyridine-4-carbohydrazide 137.06 3767 DB00951 NIZ 50336507 CHEMBL64 BXGC0042597 monolinolein C21H38O4 WECGLUPZRHILCT-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9- 354.28 5283469 CHEMBL458250 BXGC0042598 n.a C44H74O24 OUMVTVIIJUIDOO-MJVOIARISA-N OC[C@@H]1O[C@H](O/C=C(/CC/C=C(/CC/C=C(\CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O)O)/C)\C)\C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O24/c1-17(9-7-11-18(2)15-59-43-38(33(55)28(50)23(13-45)64-43)67-41-35(57)31(53)26(48)21(5)62-41)10-8-12-19(3)16-60-44-39(68-42-36(58)32(54)27(49)22(6)63-42)37(29(51)24(14-46)65-44)66-40-34(56)30(52)25(47)20(4)61-40/h10-11,16,20-58H,7-9,12-1 986.46 BXGC0042599 Quercetin-3-Beta-Robinobioside C27H30O16 IKGXIBQEEMLURG-IEBISRBZSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 10371536 CHEMBL3735346 BXGC0042600 Lyconnotine C17H25NO3 YHPKLMGYAYSJRU-UYPCIZBGSA-N COC(=O)C(C[C@@]12N3CCC[C@@H]2[C@@H](CC=C1C=CC3)O)C InChI=1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/t12?,14-,15-,17-/m1/s1 291.18 442487 BXGC0042601 argyrophilic acid C20H30O2 NIKHGUQULKYIGE-LFVVLLIQSA-N C=C1C[C@@]23CC1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16-,18+,19-,20+/m0/s1 302.22 159887 CHEMBL480983 BXGC0042602 n.a C8H14O2 XMOBSKGLTXGRTN-ZKCHVHJHSA-N O[C@@H]1CC[C@@]2(CC1)CCO2 InChI=1S/C8H14O2/c9-7-1-3-8(4-2-7)5-6-10-8/h7,9H,1-6H2/t7-,8- 142.1 BXGC0042603 Camelliquercetiside A C47H54O27 YDPDTPHAIHAETR-RJHHWURMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]3O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)OC(=O)/C=C/c3ccc(cc3)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H54O27/c1-16-30(56)40(72-46-37(63)35(61)32(58)26(13-48)69-46)38(64)45(67-16)66-15-27-33(59)41(73-44-36(62)31(57)24(54)14-65-44)43(71-28(55)9-4-17-2-6-19(49)7-3-17)47(70-27)74-42-34(60)29-23(53)11-20(50)12-25(29)68-39(42)18-5-8-21(51)22(52)10-1 [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydrox 1050.29 57401809 CHEMBL1957046 BXGC0042604 n.a C21H20O7 MOBCUWLJOZHPQL-OAQYLSRUSA-N OC[C@@]1(C)CCc2c(O1)cc1c(c2OC)cc(c(=O)o1)c1ccc(cc1O)O InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3/t21-/m1/s1 384.12 BXGC0042605 nortrachelogenin C20H22O7 ZITBJWXLODLDRH-XOBRGWDASA-N COc1cc(ccc1O)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1 (3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 374.14 394846 BXGC0042606 Terpecurcumin J C34H40O6 HUZJPPZSWVPJKM-MATFNTSRSA-N CC1=CC2OC3(OC(=C(C(C3)(C)C)C(=O)CCc3ccc(cc3)O)/C=C/c3ccc(cc3)O)[C@@H](CC2C[C@@H]1O)C InChI=1S/C34H40O6/c1-21-17-31-25(19-29(21)38)18-22(2)34(40-31)20-33(3,4)32(28(37)15-9-23-5-11-26(35)12-6-23)30(39-34)16-10-24-7-13-27(36)14-8-24/h5-8,10-14,16-17,22,25,29,31,35-36,38H,9,15,18-20H2,1-4H3/b16-10+/t22-,25?,29+,31?,34?/m1/s1 1-[(3R,6S)-6-hydroxy-6'-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,4',4',7-tetramethylspiro[3,4,4a,5,6,8a-hexahydrochromene-2,2'-3H-pyran]-5'-yl]-3-(4-hydroxyphenyl)propan-1-one 544.28 102230685 BXGC0042607 Gein C21H30O11 FSCNUJMKSQHQSY-KJYATZHYSA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3/t11-,14+,15-,16+,17-,18+,19+,20-,21+/m0/s1 (2S,3R,4S,5S,6R)-2-(2-methoxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 458.18 25087713 BXGC0042608 Pratensein 7-O-glucoside C22H22O11 FGAAKLDKKBMYCB-AKJGCJRBSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(c(c2)O)OC)C([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-14-3-2-9(4-12(14)24)11-8-31-15-6-10(5-13(25)17(15)18(11)26)32-22-21(29)20(28)19(27)16(7-23)33-22/h2-6,8,16,19-25,27-29H,7H2,1H3/t16?,19-,20+,21?,22-/m1/s1 5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 462.12 44257307 BXGC0042609 n.a C15H26 FCHRSHOHHJUKRB-ILXRZTDVSA-N CC1=CC[C@@H]2[C@@](C1)(C)CC[C@H](C2)C(C)C InChI=1S/C15H26/c1-11(2)13-7-8-15(4)10-12(3)5-6-14(15)9-13/h5,11,13-14H,6-10H2,1-4H3/t13-,14+,15+/m1/s1 206.2 BXGC0042610 n.a C40H64O14 PNTWYWKENZSIGV-KXGYISDQSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)C[C@@H](O)[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(O)(C)C)C InChI=1S/C40H64O14/c1-17-12-20-30(35(4,5)48)54-40(53-20)29(17)37(7)23(43)13-39-16-38(39)11-10-24(34(2,3)21(38)8-9-22(39)36(37,6)33(40)47)51-32-27(46)28(19(42)15-50-32)52-31-26(45)25(44)18(41)14-49-31/h17-33,41-48H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22+,23- 768.43 BXGC0042611 n.a C21H26O6 OEIVLTVYSSPDHE-CLHXGTDGSA-N COC(=O)C1=C[C@@H](O)C[C@@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)C[C@@H](OC1=O)c1cocc1 InChI=1S/C21H26O6/c1-20-6-4-14-19(24)27-16(12-5-7-26-11-12)10-21(14,2)17(20)9-13(22)8-15(20)18(23)25-3/h5,7-8,11,13-14,16-17,22H,4,6,9-10H2,1-3H3/t13-,14-,16-,17-,20+,21-/m1/s1 374.17 BXGC0042612 Tetrahydroxytaxadiene C20H32O4 FMWULVIPGFAKFN-BVHQSCAPSA-N O[C@H]1CC[C@@]2([C@@H](C1=C)CC1C[C@@H](C(=C([C@H]([C@@H]2O)O)C1(C)C)C)O)C InChI=1S/C20H32O4/c1-10-13-8-12-9-15(22)11(2)16(19(12,3)4)17(23)18(24)20(13,5)7-6-14(10)21/h12-15,17-18,21-24H,1,6-9H2,2-5H3/t12?,13-,14+,15+,17-,18+,20-/m1/s1 336.23 5321887 BXGC0042613 Derriscandenoside C C29H34O14 IINLGCQHDLRLAW-IXLXFEFISA-N COc1ccc2c(c1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]1O)O)O)occ(c2=O)c1ccc(cc1)OC InChI=1S/C29H34O14/c1-12-19(30)22(33)24(35)28(41-12)40-11-18-21(32)23(34)25(36)29(42-18)43-27-17(38-3)9-8-15-20(31)16(10-39-26(15)27)13-4-6-14(37-2)7-5-13/h4-10,12,18-19,21-25,28-30,32-36H,11H2,1-3H3/t12-,18+,19+,21+,22+,23-,24+,25+,28+,29-/m0/s1 7-methoxy-3-(4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 606.19 11968405 BXGC0042614 Calligonine C12H14N2 LPIJOZBIVDCQTE-MRVPVSSYSA-N C[C@H]1NCCc2c1[nH]c1c2cccc1 InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m1/s1 (1R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole 186.12 442025 QGH BXGC0042615 Kushecarpin C C17H16O7 AYFTZTXHBKWDOO-VVLHAWIVSA-N CO[C@H]1OC2=CC(=O)CC[C@@]2([C@H]2[C@@H]1c1cc3OCOc3cc1O2)O InChI=1S/C17H16O7/c1-20-16-14-9-5-11-12(22-7-21-11)6-10(9)23-15(14)17(19)3-2-8(18)4-13(17)24-16/h4-6,14-16,19H,2-3,7H2,1H3/t14-,15+,16-,17+/m0/s1 332.09 10496772 BXGC0042616 Longilactone C19H26O7 KBBRVTNGCNCUCX-GZKGTQTLSA-N O[C@H]1[C@H](C)C2C(=O)O[C@H]3[C@@]2([C@H]([C@H]1O)[C@@]1(C)[C@H](O)C(=O)C=C([C@@H]1[C@H]3O)C)C InChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9-,10?,11+,12-,13+,14-,15-,16-,18+,19+/m1/s1 366.17 46878941 CHEMBL1080174 BXGC0042617 n.a C34H40O18 WVBWCBBIQISCMC-MMUZTPQKSA-N COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(c(c3)OC)O)OC(=O)C)CO)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C34H40O18/c1-17(37)48-31-24(14-35)51-34(16-36,32(31)50-27(41)11-7-19-5-9-21(39)23(13-19)46-3)52-33-30(44)29(43)28(42)25(49-33)15-47-26(40)10-6-18-4-8-20(38)22(12-18)45-2/h4-13,24-25,28-33,35-36,38-39,42-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25+,28- 736.22 BXGC0042618 Rehmannioside C C20H32O14 KOJHBIIRHWLMKI-MSLRKFBBSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@H](C[C@@H]3O)O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H32O14/c21-4-9-12(24)14(26)16(28)19(32-9)31-8-3-7(23)6-1-2-30-18(11(6)8)34-20-17(29)15(27)13(25)10(5-22)33-20/h1-2,6-29H,3-5H2/t6-,7-,8-,9+,10+,11-,12-,13+,14-,15-,16+,17+,18-,19-,20-/m0/s1 (2S,3R,4S,5R,6R)-2-[[(1S,4aR,5S,7S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 496.18 101654197 BXGC0042619 neopine C18H21NO3 NNDKZTBFZTWKLA-QISBLDNZSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CC[C@@H]1O)C InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1 (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 299.15 5462437 BXGC0042620 1-methyl-2-undecyl-4(1H)-quinolone C21H31NO ZLIHBZFNMQLPOT-UHFFFAOYSA-N CCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3 1-methyl-2-undecylquinolin-4-one 313.24 5319811 BXGC0042621 5-Undecene C11H22 NGCRXXLKJAAUQQ-UHFFFAOYSA-N CCCCCC=CCCCC InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h9,11H,3-8,10H2,1-2H3 undec-5-ene 154.17 136588 BXGC0042622 vibsanin E C25H36O5 FXXKPLFBIHAEOU-YFIARNFSSA-N CC(=O)C[C@@H]1C(=O)[C@@H]2COC([C@H]3[C@@H]2C[C@]([C@H]1/C=C/OC(=O)C=C(C)C)(C)CC3)(C)C InChI=1S/C25H36O5/c1-15(2)11-22(27)29-10-8-21-17(12-16(3)26)23(28)19-14-30-24(4,5)20-7-9-25(21,6)13-18(19)20/h8,10-11,17-21H,7,9,12-14H2,1-6H3/b10-8+/t17-,18+,19+,20+,21-,25-/m0/s1 416.26 21582659 BXGC0042623 1,5-hexadiene C6H10 PYGSKMBEVAICCR-UHFFFAOYSA-N C=CCCC=C InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 hexa-1,5-diene 82.08 11598 CHEMBL31747 BXGC0042624 6-Aldehydo-isoophipogonone B C19H16O6 MPUAHKMJGSMMIL-UHFFFAOYSA-N COc1ccc(cc1)Cc1coc2c(c1=O)c(O)c(c(c2C)O)C=O InChI=1S/C19H16O6/c1-10-16(21)14(8-20)18(23)15-17(22)12(9-25-19(10)15)7-11-3-5-13(24-2)6-4-11/h3-6,8-9,21,23H,7H2,1-2H3 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-8-methyl-4-oxochromene-6-carbaldehyde 340.09 5317212 BXGC0042625 rubralide C C10H10O5 MEQAIIPMRAUIPD-SNVBAGLBSA-N CO[C@@H]1OC(=O)c2c1c(O)c(c(c2)O)C InChI=1S/C10H10O5/c1-4-6(11)3-5-7(8(4)12)10(14-2)15-9(5)13/h3,10-12H,1-2H3/t10-/m1/s1 (3R)-4,6-dihydroxy-3-methoxy-5-methyl-3H-2-benzofuran-1-one 210.05 102516031 BXGC0042626 Pyrrole-2-Carboxylic Acid C5H5NO2 WRHZVMBBRYBTKZ-UHFFFAOYSA-N OC(=O)c1ccc[nH]1 InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) 1H-pyrrole-2-carboxylic acid 111.03 12473 DB02543 50260723 CHEMBL509027 BXGC0042627 n.a C29H37NO5 MDJGLFFJLUGHOF-UPKOUQQASA-N C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@H]([C@@H]3[C@@]2(OC(=O)/C=C/C[C@@H](CC1)O)C(=N[C@H]3Cc1ccccc1)O)C InChI=1S/C29H37NO5/c1-18-9-7-13-22-26-28(3,35-26)19(2)25-23(17-20-10-5-4-6-11-20)30-27(33)29(22,25)34-24(32)14-8-12-21(31)16-15-18/h4-8,10-11,13-14,18-19,21-23,25-26,31H,9,12,15-17H2,1-3H3,(H,30,33)/b13-7+,14-8+/t18-,19-,21-,22-,23-,25-,26-,28+,29+/m0/s1 479.27 BXGC0042628 n.a C47H78O19 MZILQGNQYYOFEZ-ADAJPROSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)OC2CCC34C(C2(C)C)[C@@H](O)CC2C4(C3)CC[C@]3([C@@]2(C)C[C@@H](C3C2(C)CCC(O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O19/c1-41(2)26(63-40-35(28(53)22(52)18-60-40)64-38-33(58)31(56)29(54)23(16-48)61-38)9-11-47-19-46(47)13-12-43(5)37(21(51)15-44(43,6)25(46)14-20(50)36(41)47)45(7)10-8-27(65-45)42(3,4)66-39-34(59)32(57)30(55)24(17-49)62-39/h20-40,48-59H,8-19H 946.51 BXGC0042629 n.a C19H20O6 SGDDFGIIFITPBD-UHFFFAOYSA-N O=C(C(C)C)OCc1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C InChI=1S/C19H20O6/c1-10(2)18(22)23-9-11-7-13(20)16-15(24-11)8-14-12(17(16)21)5-6-19(3,4)25-14/h5-8,10,21H,9H2,1-4H3 344.13 BXGC0042630 hippeastrine C17H17NO5 DGQPIOQRPAGNGB-DANNLKNASA-N CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@H]12)c1cc2OCOc2cc1C(=O)O3)O InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1 315.11 441594 CHEMBL457606 BXGC0042631 Trifolirhizin6'-O-malonate C25H24O13 ZHXRWFOBROFZAC-LVYGOKBNSA-N OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/t13-,18+,21+,22-,23+,24-,25+/m0/s1 532.12 23724669 BXGC0042632 n.a C19H30O3 FRGRUUXTFQKZFS-UAHKSFRXSA-N O[C@@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@H]2[C@H]1[C@@]1(C)CCCC[C@@H]1C(=O)C2 InChI=1S/C19H30O3/c1-18-8-4-3-5-13(18)14(20)9-11-12-6-7-16(22)19(12,2)10-15(21)17(11)18/h11-13,15-17,21-22H,3-10H2,1-2H3/t11-,12-,13+,15+,16-,17+,18-,19-/m0/s1 306.22 BXGC0042633 corymbosin C19H18O7 FLCVGMVLNHYJAW-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C19H18O7/c1-22-11-7-12(20)18-13(21)9-14(26-15(18)8-11)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3 5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 358.11 10970376 CHEMBL511257 BXGC0042634 stilbostemin N C16H18O3 CTQWBUQUEQSOJO-UHFFFAOYSA-N COc1cc(CCc2ccccc2OC)cc(c1)O InChI=1S/C16H18O3/c1-18-15-10-12(9-14(17)11-15)7-8-13-5-3-4-6-16(13)19-2/h3-6,9-11,17H,7-8H2,1-2H3 3-methoxy-5-[2-(2-methoxyphenyl)ethyl]phenol 258.13 23630996 CHEMBL1761959 BXGC0042635 n.a C16H26 ZGFDKKFVRNZKOL-CJNGLKHVSA-N CC(=C1CCC(=C2[C@](C1)(C)[C@H](C)CC2)C)C InChI=1S/C16H26/c1-11(2)14-8-6-12(3)15-9-7-13(4)16(15,5)10-14/h13H,6-10H2,1-5H3/t13-,16+/m1/s1 218.2 BXGC0042636 3-acetylaconitine C36H49NO12 RIPYIJVYDYCPKW-UOGIXDCTSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1OC(=O)C)OC InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28?,29+,30- 687.33 21599000 CHEMBL3747579 BXGC0042637 n.a C20H28O3 SAOVQBGYRBTVLK-BOUXLOLZSA-N CC=C(C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)C(=C(C)C)C2)C)C)C InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-14(5)20(6)11-15(12(2)3)17(21)10-16(18)20/h7,10,14,18H,8-9,11H2,1-6H3/t14-,18+,20+/m0/s1 316.2 BXGC0042638 Caesalpinin B C24H32O8 SXORLAASMMVJPZ-HXUHSEGLSA-N CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3c([C@@]2(C)O)cco3)[C@@]2([C@]([C@H]1OC(=O)C)(O)C(=C(C)C)C[C@@H]2O)C InChI=1S/C24H32O8/c1-11(2)15-10-18(27)22(5)16-9-17-14(7-8-30-17)23(6,28)19(16)20(31-12(3)25)21(24(15,22)29)32-13(4)26/h7-8,16,18-21,27-29H,9-10H2,1-6H3/t16-,18-,19-,20+,21-,22-,23+,24-/m0/s1 [(1S,3aR,4S,5R,5aS,6S,10aS,10bS)-4-acetyloxy-1,3a,6-trihydroxy-6,10b-dimethyl-3-propan-2-ylidene-2,4,5,5a,10,10a-hexahydro-1H-indeno[5,4-f][1]benzofuran-5-yl] acetate 448.21 21591275 BXGC0042639 n.a C35H46O21 JGGVWWZQGUNVGF-JQZGPPKZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C=Cc3ccc(c(c3)O)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H46O21/c36-11-20-24(43)27(46)29(48)34(52-20)56-32-28(47)25(44)21(12-37)53-35(32)55-31-26(45)22(13-51-23(42)6-3-14-1-4-16(38)18(40)9-14)54-33(30(31)49)50-8-7-15-2-5-17(39)19(41)10-15/h1-6,9-10,20-22,24-41,43-49H,7-8,11-13H2/t20-,21-,22-,24-,25- 802.25 BXGC0042640 [(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[3-Hydroxy-5-[(E)-2-(3-Hydroxy-4-Methoxyphenyl)Ethenyl]Phenoxy]Oxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate C28H28O13 HEOKFDGOFROELJ-XJVIDBJFSA-N COc1ccc(cc1O)/C=C/c1cc(cc(c1)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H28O13/c1-38-21-5-4-13(8-18(21)30)2-3-14-6-16(29)11-17(7-14)40-28-26(36)25(35)24(34)22(41-28)12-39-27(37)15-9-19(31)23(33)20(32)10-15/h2-11,22,24-26,28-36H,12H2,1H3/b3-2+/t22-,24-,25+,26-,28-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 572.15 10076782 CHEMBL113598 BXGC0042641 10-Methylnonadecane C20H42 MIKKTERVKUURCM-UHFFFAOYSA-N CCCCCCCCCC(CCCCCCCCC)C InChI=1S/C20H42/c1-4-6-8-10-12-14-16-18-20(3)19-17-15-13-11-9-7-5-2/h20H,4-19H2,1-3H3 10-methylnonadecane 282.33 530070 BXGC0042642 D-proline betaine C7H13NO2 CMUNUTVVOOHQPW-ZCFIWIBFSA-N [O-]C(=O)[C@H]1CCC[N+]1(C)C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m1/s1 (2R)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate 143.09 7016562 CHEMBL3559614 BXGC0042643 2-Methyl-2-vinyl-3-isopropenyl-5-isopropylidene cyclohexanol C15H24O NXYYOMZNPGACRA-NFOMZHRRSA-N C=CC1(C)C(O)CC(=C(C)C)C[C@H]1C(=C)C InChI=1S/C15H24O/c1-7-15(6)13(11(4)5)8-12(10(2)3)9-14(15)16/h7,13-14,16H,1,4,8-9H2,2-3,5-6H3/t13-,14?,15?/m0/s1 (3S)-2-ethenyl-2-methyl-5-propan-2-ylidene-3-prop-1-en-2-ylcyclohexan-1-ol 220.18 5319812 BXGC0042644 n.a C10H14O IVLCENBZDYVJPA-UHFFFAOYSA-N CC=CCC1=C(C)CCC1=O InChI=1S/C10H14O/c1-3-4-5-9-8(2)6-7-10(9)11/h3-4H,5-7H2,1-2H3 2-but-2-enyl-3-methylcyclopent-2-en-1-one 150.1 591418 BXGC0042645 Caloxanthone E C14H10O7 LOJMAPGMVDHGEL-UHFFFAOYSA-N COc1cc2c(c(c1O)O)oc1c(c2=O)c(O)cc(c1)O InChI=1S/C14H10O7/c1-20-9-4-6-11(17)10-7(16)2-5(15)3-8(10)21-14(6)13(19)12(9)18/h2-4,15-16,18-19H,1H3 1,3,5,6-tetrahydroxy-7-methoxyxanthen-9-one 290.04 86180520 BXGC0042646 ethyl arachidonate C22H36O2 SNXPWYFWAZVIAU-GKFVBPDJSA-N CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC InChI=1S/C22H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-21H2,1-2H3/b9-8-,12-11-,15-14-,18-17- ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate 332.27 5367369 BXGC0042647 Linarionoside B C19H34O7 QOLJILMTPKQQQA-DGJKUZGGSA-N OC[C@H]1O[C@@H](O[C@@H](CCC2=C(C)C[C@H](CC2(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12-,14-,15-,16+,17-,18-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxyoxane-3,4,5-triol 374.23 11132508 BXGC0042648 (1S)-1-Methyl-1,2,3,4-Tetrahydroisoquinoline-6,7-Diol C10H13NO2 IBRKLUSXDYATLG-LURJTMIESA-N C[C@@H]1NCCc2c1cc(O)c(c2)O InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol 179.09 91588 50448443 CHEMBL1195032 BXGC0042649 n.a C20H34O YHUUQRPBUXILLV-RAUXBKROSA-N C=C[C@](CC[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)(O)C InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17-,19+,20+/m0/s1 290.26 BXGC0042650 Azuprostat C29H50O KZJWDPNRJALLNS-LTPXOBQUSA-N CC[C@H](C(C)C)CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23-,24-,25+,26-,27-,28-,29+/m0/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 6744 BXGC0042651 Triptonide C20H22O6 SWOVVKGLGOOUKI-ZHGGVEMFSA-N O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1(C3=O)C(C)C)O2)C InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1 358.14 65411 CHEMBL205190 BXGC0042652 7-Epicephalomannine C45H53NO14 DBXFAPJCZABTDR-GHSSGWPPSA-N C/C=C(\C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)/C InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3, 831.35 44445494 CHEMBL400128 BXGC0042653 n.a C24H38O4 YHWGGOVTUYUUOG-XZXWLPLMSA-N CC(=O)OC/C=C(/CC[C@@H]1C(=CC[C@H]2[C@@]1(C)C[C@@H](OC(=O)C)CC2(C)C)C)\C InChI=1S/C24H38O4/c1-16(12-13-27-18(3)25)8-10-21-17(2)9-11-22-23(5,6)14-20(28-19(4)26)15-24(21,22)7/h9,12,20-22H,8,10-11,13-15H2,1-7H3/b16-12+/t20-,21+,22+,24-/m0/s1 390.28 BXGC0042654 Physalin F C28H30O10 VSLWNSSUMFSGFF-DKOLRWHASA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@H]3O[C@]43[C@]2(C)C(=O)C=CC4)O1)C InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25+,26+,27+,28-/m0/s1 526.18 49864133 50378033 CHEMBL1215434 BXGC0042655 n.a C27H43NO2 AANKDJLVHZQCFG-CHKTXLTHSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22+,23-,24+,25-,26-,27+/m0/s1 413.33 BXGC0042656 n.a C32H50O4 CPTYJLQLCCZXEV-QFIUAKNLSA-N CC(=O)O[C@H]1[C@H](C=C(C)C)O[C@H]2[C@H]([C@@H]1C)[C@@]1(C)CCC3=C([C@@]1(C2)C)CC[C@H]1[C@]3(C)CC[C@H](C1(C)C)O InChI=1S/C32H50O4/c1-18(2)16-23-28(35-20(4)33)19(3)27-24(36-23)17-32(9)22-10-11-25-29(5,6)26(34)13-14-30(25,7)21(22)12-15-31(27,32)8/h16,19,23-28,34H,10-15,17H2,1-9H3/t19-,23-,24+,25+,26+,27-,28+,30+,31+,32-/m0/s1 498.37 BXGC0042657 Pulcherrin E C22H32O5 ACCJIJJOPXNXTB-YGMBCQGGSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@@H]1O)(O)C(C)(C)CCC2)C InChI=1S/C22H32O5/c1-12-14-7-10-26-16(14)11-15-17(12)18(27-13(2)23)19(24)22(25)20(3,4)8-6-9-21(15,22)5/h7,10,12,15,17-19,24-25H,6,8-9,11H2,1-5H3/t12-,15-,17-,18+,19+,21+,22+/m0/s1 [(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] acetate 376.22 54597503 BXGC0042658 5-Ethyl-m-xylene C10H14 LMAUULKNZLEMGN-UHFFFAOYSA-N CCc1cc(C)cc(c1)C InChI=1S/C10H14/c1-4-10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3 1-ethyl-3,5-dimethylbenzene 134.11 13627 BXGC0042659 E968 C4H10O4 UNXHWFMMPAWVPI-ZXZARUISSA-N OC[C@H]([C@H](CO)O)O InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ (2S,3R)-butane-1,2,3,4-tetrol 122.06 222285 DB04481 MRY CHEMBL349605 BXGC0042660 esculeogenin B C27H45NO4 AGNQTDBSAUJBFO-JCEQVCBNSA-N OC[C@@H]1CN[C@@H]2[C@](C1)(O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H45NO4/c1-15-23-22(32-27(31)12-16(14-29)13-28-24(15)27)11-21-19-5-4-17-10-18(30)6-8-25(17,2)20(19)7-9-26(21,23)3/h15-24,28-31H,4-14H2,1-3H3/t15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27+/m0/s1 447.33 11430786 BXGC0042661 ABRUSOSIDE B C43H64O16 INCULGNJNLRUCH-IVXQMWAOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C43H64O16/c1-19-7-8-22(55-34(19)50)20(2)21-11-13-40(4)24-9-10-25-41(5,38(52)53)26(12-14-42(25)18-43(24,42)16-15-39(21,40)3)57-37-33(29(47)27(45)23(17-44)56-37)59-36-31(49)28(46)30(48)32(58-36)35(51)54-6/h7,20-33,36-37,44-49H,8-18H2,1-6H3,(H,52,53 836.42 44575935 CHEMBL489990 BXGC0042662 n.a C34H26O23 VKWURQVMXXDUDC-KKSXUUDISA-N O=C[C@@H]1O[C@@](OC(=O)c2cc(Oc3c(cc(c(c3O)O)O)C(=O)O)c(cc2c2c(C=O)cc(c(c2O)O)O)O)([C@H]([C@H]([C@@H]1O)O)O)c1c(cc(c(c1O)O)O)C(=O)O InChI=1S/C34H26O23/c35-6-8-1-14(38)21(41)25(45)19(8)9-2-13(37)17(55-29-12(32(52)53)4-16(40)23(43)27(29)47)5-10(9)33(54)57-34(30(49)28(48)24(44)18(7-36)56-34)20-11(31(50)51)3-15(39)22(42)26(20)46/h1-7,18,24,28,30,37-49H,(H,50,51)(H,52,53)/t18-,24+,28-,30-, 802.09 BXGC0042663 trehalose C12H22O11 HDTRYLNUVZCQOY-SBAFDXSCSA-N OCC1OC(O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(C(C1O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4?,5-,6?,7+,8?,9-,10?,11-,12?/m1/s1 2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol 342.12 91696341 BXGC0042664 meranzin C15H16O4 LSZONYLDFHGRDP-LBPRGKRZSA-N COc1ccc2c(c1C[C@@H]1OC1(C)C)oc(=O)cc2 InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3/t12-/m0/s1 8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-one 260.1 1803558 BXGC0042665 Delphinine C33H45NO9 REVYTWNGZDPRKE-PFOCBDCYSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,30+,31+,32-,33+/m1/s1 599.31 102239725 BXGC0042666 N-ACETYL-D-GLUTAMIC ACID C7H11NO5 RFMMMVDNIPUKGG-RXMQYKEDSA-N OC(=O)CC[C@H](C(=O)O)N=C(O)C InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m1/s1 (2R)-2-acetamidopentanedioic acid 189.06 1560015 BXGC0042667 Isoaloesin C19H22O10 JQJWMEOMYOPXGM-YRHQEJDOSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2C)c(=O)cc(o3)CC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H22O10/c1-7(21)3-9-4-10(22)14-8(2)18(11(23)5-12(14)27-9)29-19-17(26)16(25)15(24)13(6-20)28-19/h4-5,13,15-17,19-20,23-26H,3,6H2,1-2H3/t13-,15-,16+,17-,19+/m1/s1 7-hydroxy-5-methyl-2-(2-oxopropyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 410.12 11972379 BXGC0042668 2-Nonenal C9H16O BSAIUMLZVGUGKX-BQYQJAHWSA-N CCCCCC/C=C/C=O InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+ (E)-non-2-enal 140.12 5283335 CHEMBL450072 BXGC0042669 n.a C22H34O6 OBTMSZCOALAQMT-IFYOARMDSA-N C/C=C(/C(=O)O[C@@H]1[C@H](O)/C(=C/CC[C@@]2([C@@H]([C@H]([C@H]1C(C)C)OC(=O)C)O2)C)/C)\C InChI=1S/C22H34O6/c1-8-13(4)21(25)27-18-16(12(2)3)19(26-15(6)23)20-22(7,28-20)11-9-10-14(5)17(18)24/h8,10,12,16-20,24H,9,11H2,1-7H3/b13-8+,14-10+/t16-,17+,18-,19-,20+,22+/m0/s1 394.24 BXGC0042670 n.a C30H48O3 WPBGCPZWNLNRGV-TYDLPNPFSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@@H]1[C@H](OC3=O)C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O InChI=1S/C30H48O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-24,31H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22+,23+,24+,27+,28-,29-,30+/m1/s1 456.36 BXGC0042671 n.a C8H13O5P YWJGECVANWGATG-NXSYQRQQSA-N CO[P@]1(=O)OC[C@@H]2C(=C(O1)C)COC2 InChI=1S/C8H13O5P/c1-6-8-5-11-3-7(8)4-12-14(9,10-2)13-6/h7H,3-5H2,1-2H3/t7-,14-/m1/s1 220.05 BXGC0042672 wushanicariin C27H30O11 LLNBDBPIVSGXJA-ZANOAUCBSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3cc2CC=C(C)C)c2cc(O)c(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O11/c1-12(2)4-5-13-6-15-16(29)9-19(14-7-17(30)26(35-3)18(31)8-14)36-21(15)10-20(13)37-27-25(34)24(33)23(32)22(11-28)38-27/h4,6-10,22-25,27-28,30-34H,5,11H2,1-3H3/t22-,23-,24+,25-,27-/m1/s1 2-(3,5-dihydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 530.18 3082728 BXGC0042673 Kurchiphylline C23H37NO2 YIGHZHOPCWHUCU-ARYASYDLSA-N CCC1C(=O)CC2[C@]1(C)CCC1C2CC=C2C1(C)CC(O)C(C2)N(C)C InChI=1S/C23H37NO2/c1-6-16-20(25)12-18-15-8-7-14-11-19(24(4)5)21(26)13-23(14,3)17(15)9-10-22(16,18)2/h7,15-19,21,26H,6,8-13H2,1-5H3/t15?,16?,17?,18?,19?,21?,22-,23?/m1/s1 (13S)-3-(dimethylamino)-17-ethyl-2-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one 359.28 5318888 BXGC0042674 scopolamine C17H21NO4 STECJAGHUSJQJN-OYVHKFOJSA-N OCC(c1ccccc1)C(=O)OC1C[C@@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14-,15-,16+/m0/s1 303.15 5809 BXGC0042675 n.a C22H22O10 VGSYCWGXBYZLLE-MJNCUFHZSA-N OC[C@H]1O[C@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18-,19-,20+,21-,22-/m0/s1 446.12 BXGC0042676 n.a C48H42O14 RANYCRBQZGEUTN-ARCZSGHMSA-N OC[C@H]1O[C@H](Oc2cc(O)cc(c2)[C@@H]2c3c(O)cc4c5c3[C@@H]([C@@H]2c2ccc(cc2)O)[C@@H](c2ccc(cc2)O)c2c([C@H]5[C@@H](O4)c3ccc(cc3)O)cc(cc2O)O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C48H42O14/c49-19-34-44(57)45(58)46(59)48(62-34)60-29-14-23(13-27(53)15-29)37-35(20-1-7-24(50)8-2-20)42-36(21-3-9-25(51)10-4-21)38-30(16-28(54)17-31(38)55)39-41-33(18-32(56)40(37)43(41)42)61-47(39)22-5-11-26(52)12-6-22/h1-18,34-37,39,42,44-59H,19H 842.26 BXGC0042677 morindone C15H10O5 BATFHSIVMJJJAF-UHFFFAOYSA-N Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)O InChI=1S/C15H10O5/c1-6-2-3-7-10(12(6)17)13(18)8-4-5-9(16)15(20)11(8)14(7)19/h2-5,16-17,20H,1H3 1,2,5-trihydroxy-6-methylanthracene-9,10-dione 270.05 442756 BXGC0042678 Ambrosin C15H18O3 IFXGCKRDLITNAU-UHFFFAOYSA-N CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3 6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione 246.13 257272 97029 CHEMBL1730820 BXGC0042679 oleoyl neocryptotanshinone C37H54O5 UKWHJYIGJNETGA-SEYXRHQNSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C1=C(O)c2c(C(=O)C1=O)c1CCCC(c1cc2)(C)C)C InChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,39H,5-11,14-22,25-26H2,1-4H3/b13-12- 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate 578.4 10483308 BXGC0042680 ALBOPILOSIN B C22H34O6 CURUPWUJKYCHHO-XGALNGSSSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)[C@H]3OC(=O)C)O)C InChI=1S/C22H34O6/c1-11-17-13(25)8-15-21(4)7-5-6-20(3,10-23)14(21)9-16(26)22(15,18(17)27)19(11)28-12(2)24/h13-19,23,25-27H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,18+,19+,20+,21+,22+/m0/s1 394.24 11610905 CHEMBL458258 BXGC0042681 Gypenoside LVI C52H88O22 GVHPHDQYOKDEFV-PHPAJKIUSA-N OC[C@H]1O[C@@H](OC2CCC3C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H88O22/c1-22(2)9-8-14-52(7,74-47-43(66)39(62)37(60)31(71-47)21-68-45-41(64)34(57)28(56)20-67-45)25-13-16-51(6)33(25)27(55)17-26-23-10-11-32(49(3,4)24(23)12-15-50(26,51)5)72-48-44(40(63)36(59)30(19-54)70-48)73-46-42(65)38(61)35(58)29(18-53)69-4 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,10, 1064.58 11968536 BXGC0042682 n.a C27H42O6 QTZCCMVFFNRYMG-OUAVXPTCSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)C2=C[C@@H]([C@H](C[C@]12C)O)O)O)(O)C)O)C InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12-13,15-16,20-23,29-33H,6-11,14H2,1-5H3/t16-,20-,21-,22-,23+,24+,25+,26+,27+/m0/s1 462.3 BXGC0042683 (Z)-7-Hexadecenal C16H30O BLJFSPZWKBTYHR-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCC=O InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h9-10,16H,2-8,11-15H2,1H3/b10-9- (Z)-hexadec-7-enal 238.23 5364438 BXGC0042684 Ramulosine C10H14O3 XQHOYOKXFNTNQZ-RQJHMYQMSA-N C[C@@H]1C[C@@H]2CCCC(=C2C(=O)O1)O InChI=1S/C10H14O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-7,11H,2-5H2,1H3/t6-,7+/m1/s1 (3R,4aS)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one 182.09 54686269 BXGC0042685 n.a C46H76O17 IROUVKVGJYDVOC-FETBPVLOSA-N OC[C@@H]1O[C@H](O[C@H]([C@H]2CC[C@@]3([C@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)CCC=C(C)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C46H76O17/c1-22(2)8-7-9-26(59-40-37(56)35(54)33(52)27(18-47)60-40)23-12-15-44(5)24(23)10-11-30-45(44,6)16-13-29-43(3,4)31(14-17-46(29,30)21-49)62-42-39(32(51)25(50)20-58-42)63-41-38(57)36(55)34(53)28(19-48)61-41/h8,21,23-42,47-48,50-57H,7,9-20H2, 900.51 BXGC0042686 5-[(3R,3As,6R,6As)-3-(1,3-Benzodioxol-5-Yl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-1,3-Benzodioxole C20H18O6 PEYUIKBAABKQKQ-NSMLZSOPSA-N C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m1/s1 5-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole 354.11 382073 CHEMBL1968861 BXGC0042687 Taxchinin K C42H48O14 WNYYQGDIFIYCSD-QSXVJOPHSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(54-37(47)27-15-11-9-12-16-27)35(55-38(48)28-17-13-10-14-18-28)40(8)30(52-24(3)44)19-31-42(21-50-31,56-26(5)46)34(40)36(41)53-25(4)45/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34-,3 776.3 10101751 BXGC0042688 Decodine C25H29NO5 FPUGEZQMCZNKFY-UMKOHVKBSA-N COc1ccc2c(c1O)c1cc(CCC(=O)O[C@@H]3CC2C2NCCCC2C3)ccc1O InChI=1S/C25H29NO5/c1-30-21-8-6-17-18-13-16(12-15-3-2-10-26-24(15)18)31-22(28)9-5-14-4-7-20(27)19(11-14)23(17)25(21)29/h4,6-8,11,15-16,18,24,26-27,29H,2-3,5,9-10,12-13H2,1H3/t15?,16-,18?,24?/m0/s1 423.2 5316425 BXGC0042689 n.a C18H24O6 QUZPTVPAUHASLU-ZBFHGGJFSA-N CC(=O)c1cc2cc(oc2c(c1)[C@H]([C@@H](C(O)(C)C)O)O)C(O)(C)C InChI=1S/C18H24O6/c1-9(19)10-6-11-8-13(17(2,3)22)24-15(11)12(7-10)14(20)16(21)18(4,5)23/h6-8,14,16,20-23H,1-5H3/t14-,16+/m1/s1 336.16 BXGC0042690 Kayeassamin A C26H34O6 LVPCBEMZVHIBKU-BAILOTOSSA-N CCCC(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2[C@H](CC)O)O InChI=1S/C26H34O6/c1-6-9-20(28)23-25(31)17(13-12-16(5)11-8-10-15(3)4)24(30)22-18(19(27)7-2)14-21(29)32-26(22)23/h10,12,14,19,27,30-31H,6-9,11,13H2,1-5H3/b16-12+/t19-/m0/s1 8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one 442.24 25070689 CHEMBL453869 BXGC0042691 n.a C30H50O LTWGWYLAUOBLFZ-RAGDNISBSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC[C@]2([C@H]1CCC(=O)[C@@H]2C)C)C)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)23-14-17-30(8)26-15-16-27(5)22(4)24(31)12-13-25(27)28(26,6)18-19-29(23,30)7/h10,21-23,25-26H,9,11-19H2,1-8H3/t21-,22+,23-,25-,26-,27-,28+,29-,30+/m1/s1 426.39 BXGC0042692 Quercetin-3-O-neohesperidoside C27H30O16 DFNXNCCYQRPZMD-ZDOVWLMSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20-,21+,22+,25+,26-,27-/m0/s1 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 610.15 10167806 BXGC0042693 6-tert-Butyl-m-cresol C11H16O XOUQAVYLRNOXDO-UHFFFAOYSA-N Cc1ccc(c(c1)O)C(C)(C)C InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3 2-tert-butyl-5-methylphenol 164.12 6937 CHEMBL1880057 BXGC0042694 (Z)-6-[[6-O-[3-(4-Hydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]-3',4',7-trihydroxyaurone C30H26O13 JEBDJWVQHWVRFP-BZCZOPFFSA-N O=C(OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)4-10-23(34)40-13-22-25(36)27(38)28(39)30(43-22)42-20-9-7-17-24(35)21(41-29(17)26(20)37)12-15-3-8-18(32)19(33)11-15/h1-12,22,25,27-28,30-33,36-39H,13H2/b10-4+,21-12-/t22-,25-,27+,28-,30-/m1/s1 [(2R,3S,4S,5R,6S)-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 594.14 15071009 BXGC0042695 Siphonol C C38H44O12 OCMIPFCAXYMOEC-OFUWLHILSA-N OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@H](C([C@@H]1C[C@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)C[C@](C1=O)(C)C=C)O)OC(=O)C)(C)C)OC(=O)C InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(47-21(2)40)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(42)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/ [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 11115145 BXGC0042696 cis-4-hydroxyscytalone C10H10O5 BHKWJBLOULPVEY-SCZZXKLOSA-N Oc1cc(O)c2c(c1)[C@H](O)[C@@H](CC2=O)O InChI=1S/C10H10O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-2,8,10-12,14-15H,3H2/t8-,10+/m1/s1 (3R,4S)-3,4,6,8-tetrahydroxy-3,4-dihydro-2H-naphthalen-1-one 210.05 101997321 BXGC0042697 n.a C29H34O10 OQVDYQZQKJDATC-XMVSOVFXSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)C4=CC[C@H]3C(O2)(C)C)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]6[C@@](C5=O)(C)O)C InChI=1S/C29H34O10/c1-12-18-19(35-22(12)32)17-20-25(4,23(33)26(17,5)34)8-9-27-11-28-14(24(2,3)36-15(28)10-16(30)37-28)7-6-13(27)21(31)29(20,38-18)39-27/h6,12,14-15,17-20,34H,7-11H2,1-5H3/t12-,14-,15+,17+,18+,19+,20-,25-,26+,27-,28+,29-/m0/s1 542.22 BXGC0042698 forbesione C28H32O6 LWIGRTRTVVPXOZ-OWLWTFMASA-N CC(=CCc1c(O)cc(c2c1OC13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C28H32O6/c1-14(2)7-8-17-19(29)13-20(30)22-23(31)18-11-16-12-21-26(5,6)34-27(25(16)32,10-9-15(3)4)28(18,21)33-24(17)22/h7,9,11,13,16,21,29-30H,8,10,12H2,1-6H3/t16-,21+,27+,28?/m1/s1 464.22 102303099 BXGC0042699 6,11-Dimethyl-2,6,10-dodecatrien-1-ol C14H24O BVLIMWXCOVQDNN-JPYRNUIHSA-N OC/C=C/CC/C(=C/CCC=C(C)C)/C InChI=1S/C14H24O/c1-13(2)9-6-7-11-14(3)10-5-4-8-12-15/h4,8-9,11,15H,5-7,10,12H2,1-3H3/b8-4+,14-11+ (2E,6E)-6,11-dimethyldodeca-2,6,10-trien-1-ol 208.18 5365863 BXGC0042700 ferulenol C24H30O3 NJJDBBUWWOAOLD-CFBAGHHKSA-N C/C(=C\Cc1c(=O)oc2c(c1O)cccc2)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+ 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one 366.22 54679300 9AU 50143436 CHEMBL268393 BXGC0042701 Succinimide C4H5NO2 KZNICNPSHKQLFF-UHFFFAOYSA-N OC1=NC(=O)CC1 InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) pyrrolidine-2,5-dione 99.03 11439 7814 CHEMBL275661 BXGC0042702 n.a C123H84O78 DRLUTLAAIGZFCO-NSGUDPGQSA-N O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2Oc2cc(cc(c2O)O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c5cc(O)c(c(c5c5c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2c(Oc3c(cc(C(=O)O[C@H]6[C@H](OC(=O)c7c(Oc8cc1cc(O)c8O)c(O)c(c(c7)O)O)[C@@H] InChI=1S/C123H84O78/c124-40-1-25(2-41(125)70(40)143)106(166)193-100-97-61(22-181-112(172)31-13-48(132)75(148)84(157)64(31)67-34(115(175)190-97)16-51(135)78(151)87(67)160)186-121-103(100)196-118(178)37-19-54(138)81(154)90(163)93(37)184-59-11-29(7-46(130)73 2808.26 71714461 CHEMBL2375778 BXGC0042703 Amorphastilbol C24H28O2 YPGQBVBJFQCVKA-ORSZPIRQSA-N C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccccc1)/CCC=C(C)C InChI=1S/C24H28O2/c1-18(2)8-7-9-19(3)12-15-22-23(25)16-21(17-24(22)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-14,16-17,25-26H,7,9,15H2,1-3H3/b14-13+,19-12+ 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-phenylethenyl]benzene-1,3-diol 348.21 6440462 50383922 CHEMBL500257 BXGC0042704 n.a C36H58O8 WWUIQMCEPSLEEN-FYQOYAEYSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C(=O)C[C@@]1([C@H]2CC(C[C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)(C)C)C)C)C InChI=1S/C36H58O8/c1-19-27(40)28(41)29(42)30(43-19)44-26-17-31(2,3)15-21-20-9-10-23-32(4)13-12-24(38)34(6,18-37)22(32)11-14-35(23,7)36(20,8)25(39)16-33(21,26)5/h9,19,21-24,26-30,37-38,40-42H,10-18H2,1-8H3/t19-,21-,22+,23+,24-,26+,27-,28+,29+,30-,32-,33+,3 618.41 BXGC0042705 (E)-1-(2-Hydroxy-4,6-Dimethoxyphenyl)-3-(2-Hydroxyphenyl)Prop-2-En-1-One C17H16O5 ONIYXBSQSPCBOF-BQYQJAHWSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1O InChI=1S/C17H16O5/c1-21-12-9-15(20)17(16(10-12)22-2)14(19)8-7-11-5-3-4-6-13(11)18/h3-10,18,20H,1-2H3/b8-7+ (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one 300.1 5964319 CHEMBL3393844 BXGC0042706 n.a C33H40O21 MBFNAZBJKVFNKZ-GUHZGBIUSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,2 772.21 BXGC0042707 salutaridine C19H21NO4 GVTRUVGBZQJVTF-ORAYPTAESA-N COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1 327.15 821366 CHEMBL402782 BXGC0042708 3-Chlorophenol C6H5ClO HORNXRXVQWOLPJ-UHFFFAOYSA-N Oc1cccc(c1)Cl InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H 3-chlorophenol 128 7933 DB01957 3CH 50167952 CHEMBL41172 BXGC0042709 n.a C15H20O4 PNGIBNMUXNYIFZ-RKDXNWHRSA-N CC[C@H](C(=O)[C@@H](c1cc(O)c(c(c1C=O)O)C)C)C InChI=1S/C15H20O4/c1-5-8(2)14(18)9(3)11-6-13(17)10(4)15(19)12(11)7-16/h6-9,17,19H,5H2,1-4H3/t8-,9-/m1/s1 264.14 BXGC0042710 n.a C25H24O7 CFWGDLSLLOXNKI-UHFFFAOYSA-N Oc1cc(c2cc(=O)c3c(o2)cc2c(c3O)C=CC(O2)(C)C)c2c(c1O)CCC(O2)(C)C InChI=1S/C25H24O7/c1-24(2)7-5-12-18(31-24)11-19-20(22(12)29)15(26)10-17(30-19)14-9-16(27)21(28)13-6-8-25(3,4)32-23(13)14/h5,7,9-11,27-29H,6,8H2,1-4H3 436.15 BXGC0042711 futokadsurin C C21H24O5 HSMDOSKNXLVXIP-WVGOSAFVSA-N COc1cc(ccc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20-,21+/m0/s1 5-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 356.16 9548906 BXGC0042712 Licoricesaponine J2 C42H64O16 SLWCVFLNZDOMEZ-PDZCEQESSA-N OC[C@@]1(C)[C@H](CC[C@]2(C1CC[C@@]1(C2CC=C2C1(C)CC[C@@]1(C2C[C@@](CC1)(C)C(=O)O)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carb 824.42 6325532 BXGC0042713 Cnidimol D C15H16O6 CQTONRDCBOIOBP-WAPJZHGLSA-N OC/C(=C\Cc1c(O)cc2c(c1O)c(=O)cc(o2)CO)/C InChI=1S/C15H16O6/c1-8(6-16)2-3-10-11(18)5-13-14(15(10)20)12(19)4-9(7-17)21-13/h2,4-5,16-18,20H,3,6-7H2,1H3/b8-2- 5,7-dihydroxy-2-(hydroxymethyl)-6-[(Z)-4-hydroxy-3-methylbut-2-enyl]chromen-4-one 292.09 70682746 CHEMBL2087920 BXGC0042714 (2S)-5,7-Dihydroxy-3',4',5'-trimethoxy-2,3-dihydroflavone C18H18O7 CTALFFOVOLJORS-ZDUSSCGKSA-N COc1c(OC)cc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C18H18O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-7,13,19-20H,8H2,1-3H3/t13-/m0/s1 (2S)-5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one 346.11 40484424 CHEMBL3581354 BXGC0042715 KUSHENOL R C26H30O5 NREGVTHCHKOXLC-HXOBKFHXSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccccc1O)C[C@H](C(=C)C)CC=C(C)C InChI=1S/C26H30O5/c1-15(2)10-11-17(16(3)4)12-19-21(28)13-24(30-5)25-22(29)14-23(31-26(19)25)18-8-6-7-9-20(18)27/h6-10,13,17,23,27-28H,3,11-12,14H2,1-2,4-5H3/t17-,23+/m1/s1 (2S)-7-hydroxy-2-(2-hydroxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 422.21 42607847 BXGC0042716 Saurunarin C20H20O5 UFGNCOLKCKXERC-DDBGAENHSA-N C[C@@H]1Cc2c(O)cc3c(c2[C@@H]([C@H]1C)c1ccc2c(c1)OCO2)OCO3 InChI=1S/C20H20O5/c1-10-5-13-14(21)7-17-20(25-9-24-17)19(13)18(11(10)2)12-3-4-15-16(6-12)23-8-22-15/h3-4,6-7,10-11,18,21H,5,8-9H2,1-2H3/t10-,11+,18+/m1/s1 (7R,8S,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-5-ol 340.13 76331996 CHEMBL3104951 BXGC0042717 hypaconitine C33H45NO10 FIDOCHXHMJHKRW-NLZQSBDBSA-N COC[C@]12CC[C@@H](C34[C@@H]2[C@@H](OC)C([C@H]3N(C1)C)[C@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25-,26+,27-,28-,30+,31-,32?,33+/ 615.3 77906396 BXGC0042718 senegasaponin b C69H102O31 FVWWKTQCICTOAX-QQJABJKRSA-N COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@ InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99- (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(E)-3-(4-me 1426.64 70697808 BXGC0042719 n.a C45H72O18 RXTMGHOBAFTZOU-NLCXYSNCSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H72O18/c1-19(17-57-40-37(54)36(53)34(51)29(16-46)60-40)9-12-45(56-6)20(2)31-28(63-45)15-26-24-8-7-22-13-23(47)14-30(44(22,5)25(24)10-11-43(26,31)4)61-42-39(33(50)27(48)18-58-42)62-41-38(55)35(52)32(49)21(3)59-41/h7,20-21,23-42,46-55H,1,8-18H2, 900.47 BXGC0042720 n.a C19H32O3 FCLYKYQBTSMTJB-ODECOBMASA-N CCCCCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@@H]1O InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15+/t18-/m0/s1 308.24 BXGC0042721 4-methoxy cinnamic acid C10H10O3 AFDXODALSZRGIH-UHFFFAOYSA-N COc1ccc(cc1)C=CC(=O)O InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12) 3-(4-methoxyphenyl)prop-2-enoic acid 178.06 13245 BXGC0042722 (-)-beta-Pinene C10H16 WTARULDDTDQWMU-GKAPJAKFSA-N C=C1CCC2C[C@@H]1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8?,9-/m0/s1 (5S)-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptane 136.13 12212059 BXGC0042723 nudifloside A C44H64O23 VCJYHQPAJJKWLH-VMTDYQMDSA-N OC[C@@H]([C@@H]1[C@@H](OC(=O)C[C@H]2/C(=C\C)/[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C[C@@H]([C@H]1COC(=O)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C44H64O23/c1-7-20-22(25(39(56)58-5)16-61-41(20)66-43-37(54)35(52)33(50)28(13-46)64-43)10-30(48)60-15-24-18(3)9-27(32(24)19(4)12-45)63-31(49)11-23-21(8-2)42(62-17-26(23)40(57)59-6)67-44-38(55)36(53)34(51)29(14-47)65-44/h7-8,16-19,22-24,27-29,32-38 methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1R,2S,3S,5S)-3-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-[(2R)-1-hydroxypropan-2-yl]-5-methylcyclopentyl]methoxy]-2-o 960.38 10581755 BXGC0042724 2-Hydroxy-1-methoxy-6a,7-dehydroaporphine C18H17NO2 PJGGFHCGDNFLRX-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3N(CC2)C InChI=1S/C18H17NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,9-10,20H,7-8H2,1-2H3 279.13 46203429 CHEMBL2316502 BXGC0042725 3-Dehydro-6-deoxoteasterone C28H48O3 URNVSZVQLKHKDE-WAFXAADMSA-N O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 (5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 432.36 16061345 BXGC0042726 3-[(6-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-4',5,7-trihydroxy-3',5'-dimethoxyflavylium C29H34O16 YCDMGCUGMVVWAB-FCYARAGISA-O COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1/t10-,19+,20-,22+,23+,24-,25+, (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 640.2 101942241 BXGC0042727 Ethyl amyl ketone C8H16O PSBKJPTZCVYXSD-SSDOTTSWSA-N CC[C@H](CC(=O)CC)C InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m1/s1 (5R)-5-methylheptan-3-one 128.12 6566014 BXGC0042728 3beta-Hydroxycholesta-5,22-diene-24-one C27H42O2 VMXMLOFNEQBYHM-INVHITAPSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/C(=O)C(C)C)C)C)C1)C InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h6-7,11,17-18,20-24,28H,8-10,12-16H2,1-5H3/b11-6+/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 398.32 15429542 50041408 CHEMBL3356400 BXGC0042729 Dodecyl 3-mercaptopropionate C15H30O2S ARNIBHATWCFIIK-UHFFFAOYSA-N CCCCCCCCCCCCOC(=O)CCS InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(16)12-14-18/h18H,2-14H2,1H3 dodecyl 3-sulfanylpropanoate 274.2 80796 BXGC0042730 n.a C31H41NO9S WHPLQBQPUGBPJI-ZHAKUJFNSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)O)C)O[C@@H](C[C@@]14SCC=N1)C InChI=1S/C31H41NO9S/c1-16-11-30(32-7-8-42-30)31(37)26(39-16)40-22-10-18-3-4-20-19(28(18,15-33)13-23(22)41-31)5-6-27(2)25(17-9-24(35)38-14-17)21(34)12-29(20,27)36/h7,9,15-16,18-23,25-26,34,36-37H,3-6,8,10-14H2,1-2H3/t16-,18+,19+,20-,21-,22-,23-,25+,26+,27- 603.25 CHEMBL4166735 BXGC0042731 Ceramicines A C26H32O6 DTSROXJVONSDFR-ZFOFYTLHSA-N CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)C3=CC[C@H]([C@]3(C)CC[C@@H]2[C@@]2([C@@H]1[C@@H](O)C=CC2=O)C)c1cocc1 InChI=1S/C26H32O6/c1-14(27)32-22-21-17(28)6-8-20(29)26(21,4)19-9-11-24(2)16(15-10-12-31-13-15)5-7-18(24)25(19,3)23(22)30/h6-8,10,12-13,16-17,19,21-23,28,30H,5,9,11H2,1-4H3/t16-,17-,19-,21+,22+,23+,24-,25-,26-/m0/s1 [(4S,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate 440.22 24948959 CHEMBL457896 BXGC0042732 Myrmicacin C10H20O3 FYSSBMZUBSBFJL-VIFPVBQESA-N CCCCCCC[C@@H](CC(=O)O)O InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1 (3S)-3-hydroxydecanoic acid 188.14 5312799 5UF BXGC0042733 Bisnicalaterine A C42H50N4O5 TYYBJRHYBIULFL-STVOPARKSA-N C/C=C\1/CN(C)[C@@H]2[C@H]([C@@H]1C[C@@H](O)c1c(C2)c2c(n1[C@@H]1C[C@@H]3/C(=C\C)/CN([C@H]([C@H]3C(=O)OC)Cc3c1[nH]c1c3cccc1)C)cccc2)C(=O)OC InChI=1S/C42H50N4O5/c1-7-23-21-44(3)33-18-29-25-13-9-11-15-31(25)43-39(29)35(17-27(23)37(33)41(48)50-5)46-32-16-12-10-14-26(32)30-19-34-38(42(49)51-6)28(20-36(47)40(30)46)24(8-2)22-45(34)4/h7-16,27-28,33-38,43,47H,17-22H2,1-6H3/b23-7-,24-8-/t27-,28-,33+,3 690.38 46881335 CHEMBL1077123 BXGC0042734 n.a C35H38N2O10 PRGTYLFBJVWLAJ-VRXTUPKQSA-N OC/C=C(/C(=NCCCCN=C([C@H]1C(=O)c2c(OC)cc(cc2O[C@]([C@@H]1c1ccccc1)(C(=O)O)c1ccc(cc1)O)OC)O)O)\C InChI=1S/C35H38N2O10/c1-21(15-18-38)32(41)36-16-7-8-17-37-33(42)29-30(22-9-5-4-6-10-22)35(34(43)44,23-11-13-24(39)14-12-23)47-27-20-25(45-2)19-26(46-3)28(27)31(29)40/h4-6,9-15,19-20,29-30,38-39H,7-8,16-18H2,1-3H3,(H,36,41)(H,37,42)(H,43,44)/b21-15+/t29-,3 646.25 BXGC0042735 Cyclopentaneundecanoic acid C16H30O2 NYPUDXUXLBGPAZ-UHFFFAOYSA-N OC(=O)CCCCCCCCCCC1CCCC1 InChI=1S/C16H30O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h15H,1-14H2,(H,17,18) 11-cyclopentylundecanoic acid 254.22 534549 BXGC0042736 n.a C15H10N2O4 MZQIGQOYXJHSQQ-UHFFFAOYSA-N COn1c(=O)cc2c3c1ccc(=O)n3c1c2cc(cc1)O InChI=1S/C15H10N2O4/c1-21-17-12-4-5-13(19)16-11-3-2-8(18)6-9(11)10(15(12)16)7-14(17)20/h2-7,18H,1H3 282.06 158930 CHEMBL509455 BXGC0042737 2-DeacetyltaxachitrieneA C30H42O12 ARCDGVGZYWJKDA-LBAPPZQKSA-N CC(=O)OC/C/1=C\[C@H](O)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1O)OC(=O)C)\C)/OC(=O)C)OC(=O)C)C InChI=1S/C30H42O12/c1-14-25(39-17(4)32)11-22-24(37)10-21(13-38-16(3)31)23(36)12-26(40-18(5)33)15(2)28(41-19(6)34)29(42-20(7)35)27(14)30(22,8)9/h10,22-26,29,36-37H,11-13H2,1-9H3/b21-10+,28-15-/t22-,23-,24-,25-,26-,29+/m0/s1 [(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10,13-tetraacetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate 594.27 21672157 BXGC0042738 Columbianetin C14H14O4 YRAQEMCYCSSHJG-NSHDSACASA-N O=c1ccc2c(o1)c1C[C@H](Oc1cc2)C(O)(C)C InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 (8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one 246.09 92201 50361393 CHEMBL201152 BXGC0042739 7,2'-dihydroxy-3',4'-dimethoxyisoflavane-7-O-glucoside C23H28O10 SXHOGLPTLQBGDO-ZPHFBNLKSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OCC(C3)c2ccc(c(c2O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12?,17-,19-,20+,21-,23-/m1/s1 (2S,3R,4S,5S,6R)-2-[[3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 464.17 125142 BXGC0042740 Brachyamide A C24H31NO3 CLVADUMCAXEPEK-NQWJBOIKSA-N O=C(N1CCCC1)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2 InChI=1S/C24H31NO3/c26-24(25-17-11-12-18-25)14-10-8-6-4-2-1-3-5-7-9-13-21-15-16-22-23(19-21)28-20-27-22/h6,8-10,13-16,19H,1-5,7,11-12,17-18,20H2/b8-6+,13-9+,14-10+ (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-yltrideca-2,4,12-trien-1-one 381.23 14162525 BXGC0042741 n.a C27H46O13 WPFVMMFYVQOHJB-AVYBHDSJSA-N OC[C@H]1O[C@@H](OC[C@]2(O)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)[C@]3(C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H46O13/c1-11-3-4-12-16(11)17-13(26(17,2)9-37-24-22(34)20(32)18(30)14(7-28)39-24)5-6-27(12,36)10-38-25-23(35)21(33)19(31)15(8-29)40-25/h11-25,28-36H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23-,24-,25-,26-,27-/m1/s1 578.29 BXGC0042742 Dryobalanone C30H50O3 UFJPCTSKTPSJTK-SGAOCFLWSA-N OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(CCC=C(C)C)O InChI=1S/C30H50O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-24,31,33H,8,10-19H2,1-7H3/t21-,22+,23+,24-,27+,28-,29-,30-/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 458.38 12309393 BXGC0042743 alpha-bergamotene C15H24 YMBFCQPIMVLNIU-SOUVJXGZSA-N CC(=CCC[C@]1(C)[C@H]2CC=C([C@@H]1C2)C)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1 (1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene 204.19 6429302 BXGC0042744 n.a C30H52O3 OKPIBBOLEJSSTE-HKUCOEKDSA-N CC(=C)CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 460.39 71719758 50423988 CHEMBL2313416 BXGC0042745 ISOCUCURBITACIN D C30H44O7 ALPSEMFPAVSKJO-LFFXLFLLSA-N O=C1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C([C@H]1O)(C)C InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17,19-20,23-24,32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,24+,27+,28-,29+,30-/m1/s1 (3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione 516.31 10649544 BXGC0042746 1-Methoxy-2,3-methylenedioxyanthrone C15H10O5 XEFLZEPEOLTAKR-UHFFFAOYSA-N COc1c2OCOc2cc2c1c(=O)c1c(o2)cccc1 InChI=1S/C15H10O5/c1-17-15-12-10(6-11-14(15)19-7-18-11)20-9-5-3-2-4-8(9)13(12)16/h2-6H,7H2,1H3 11-methoxy-[1,3]dioxolo[4,5-b]xanthen-10-one 270.05 622890 BXGC0042747 benzoylpaeoniflorin C30H32O12 LATYEZNGPQKAIK-QFZPXPOBSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@]12C[C@H]3[C@@]2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19+,20-,21+,22-,25+,26-,27+,28+,29-,30-/m1/s1 584.19 46882878 50378694 CHEMBL1077641 BXGC0042748 Okanin C15H12O6 GSBNFGRTUCCBTK-DAFODLJHSA-N Oc1ccc(cc1O)/C=C/C(=O)c1ccc(c(c1O)O)O InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+ (E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one 288.06 5281294 50157556 CHEMBL222557 BXGC0042749 Cymarine C30H44O9 XQCGNURMLWFQJR-CISXATDNSA-N COC1CC(O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)OC(C1O)C InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17?,19-,20+,21-,22+,23?,25?,26?,27+,28-,29-,30-/m0/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 548.3 222155 BXGC0042750 n.a C50H78O18 MXZNPJAAHPKAFU-PNWSUDBXSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O)O)O)O InChI=1S/C50H78O18/c1-24-34(56)38(67-43-40(65-26(3)53)37(64-25(2)52)30(55)22-62-43)36(58)41(63-24)68-39-35(57)29(54)21-61-42(39)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3,4-diacetyloxy-5-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7 966.52 24866958 BXGC0042751 Lanaroflavone C30H18O10 DLWAHHFLQNUOIA-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(Oc1ccc(cc1)c1cc(=O)c3c(o1)cc(cc3O)O)c(cc2O)O InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)25-13-22(36)28-20(34)11-23(37)29(30(28)40-25)38-18-7-3-15(4-8-18)24-12-21(35)27-19(33)9-17(32)10-26(27)39-24/h1-13,31-34,37H 8-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 538.09 11272651 CHEMBL2172395 BXGC0042752 n.a C20H34O4 DOZZYPQKQILXDE-KXYJKIJSSA-N C[C@H]1CC[C@@H]2O[C@@](/C=C/[C@](CC(=O)C1)(C)O)(CC[C@@]2(C)O)C(C)C InChI=1S/C20H34O4/c1-14(2)20-10-8-18(4,22)13-16(21)12-15(3)6-7-17(24-20)19(5,23)9-11-20/h8,10,14-15,17,22-23H,6-7,9,11-13H2,1-5H3/b10-8+/t15-,17-,18-,19+,20-/m0/s1 338.25 BXGC0042753 (-)-Syringaresinol C22H26O8 KOWMJRJXZMEZLD-WRMVBYCNSA-N COc1cc(cc(c1O)OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1 4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol 418.16 11604108 CHEMBL402653 BXGC0042754 n.a C22H30O6 FRUKFIOHLWDQNH-SGUDHRSHSA-N C/C=C(\C(=O)O[C@H](/C(=C/1\C[C@@H](O)C(=C(C1=O)OC(=O)C)C)/C)CC=C(C)C)/C InChI=1S/C22H30O6/c1-8-13(4)22(26)28-19(10-9-12(2)3)14(5)17-11-18(24)15(6)21(20(17)25)27-16(7)23/h8-9,18-19,24H,10-11H2,1-7H3/b13-8-,17-14+/t18-,19+/m1/s1 390.2 BXGC0042755 n.a C30H26O13 IKONEAPXVKTZFF-AHQALBJSSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C\c1ccc(cc1)O InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3-/t21-,24-,26+,29-,30-/m1/s1 594.14 BXGC0042756 n.a C13H18 HIACZWPSGFMDRF-MNOVXSKESA-N Cc1ccc2c(c1)[C@@H](C)CC[C@H]2C InChI=1S/C13H18/c1-9-4-7-12-10(2)5-6-11(3)13(12)8-9/h4,7-8,10-11H,5-6H2,1-3H3/t10-,11+/m1/s1 174.14 BXGC0042757 Bis(3,4,5-trihydroxybenzoic acid)2alpha,2'alpha-bis(3,4-dihydroxyphenyl)-5,5',7,7'-tetrahydroxy-4,8'-bichroman-3alpha,3'alpha-diyl ester C44H34O20 KTLUHRSHFRODPS-ZMSZJQPBSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-5 [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 882.16 12795894 BXGC0042758 propargyl alcohol C3H4O TVDSBUOJIPERQY-UHFFFAOYSA-N OCC#C InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2 prop-2-yn-1-ol 56.03 7859 CHEMBL1563026 BXGC0042759 n.a C30H52O NPGVSXYVQBUVAB-UFJXTZGESA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O)C)C InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h15,20-25,27,31H,8-14,16-19H2,1-7H3/t21-,22-,23+,24-,25-,27-,28+,29-,30+/m1/s1 428.4 BXGC0042760 Cedrunsin tetraacetate C27H30O10 NBKXMCXVNUKNJF-BKMJKUGQSA-N COc1cc(ccc1OC(=O)C)[C@H]1Oc2c([C@@H]1COC(=O)C)cc(cc2OC(=O)C)CCCOC(=O)C InChI=1S/C27H30O10/c1-15(28)33-10-6-7-19-11-21-22(14-34-16(2)29)26(37-27(21)25(12-19)36-18(4)31)20-8-9-23(35-17(3)30)24(13-20)32-5/h8-9,11-13,22,26H,6-7,10,14H2,1-5H3/t22-,26+/m0/s1 3-[(2S,3R)-7-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propyl acetate 514.18 21722964 BXGC0042761 Angustanoic acid D C20H30O5 FPDDUPUDFYVZHW-QOOKETHRSA-N OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC1=C[C@@]3(CC[C@]21OO3)C(O)(C)C)C InChI=1S/C20H30O5/c1-16(2,23)19-10-11-20(25-24-19)13(12-19)6-7-14-17(3,15(21)22)8-5-9-18(14,20)4/h12,14,23H,5-11H2,1-4H3,(H,21,22)/t14-,17-,18-,19-,20+/m0/s1 350.21 10760330 BXGC0042762 (16S)-17-[(Z)-2-Methyl-2-butenoyloxy]-12beta,16-dihydroxykauran-18-oic acid C25H38O6 LCNRKZPRBJXKGZ-IPKGVIKJSA-N C/C=C(\C(=O)OC[C@]1(O)C[C@@]23C[C@H]1[C@H](O)C[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C)/C InChI=1S/C25H38O6/c1-5-15(2)20(27)31-14-25(30)13-24-10-7-18-22(3,8-6-9-23(18,4)21(28)29)19(24)11-17(26)16(25)12-24/h5,16-19,26,30H,6-14H2,1-4H3,(H,28,29)/b15-5-/t16-,17+,18-,19-,22+,23+,24-,25+/m0/s1 434.27 102056175 BXGC0042763 maniladiol C30H50O2 VLRYIIPJIVGFIV-QQSFYHFXSA-N O[C@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@]1(C)CCC(C2)(C)C InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28-,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol 442.38 397934 CHEMBL1977415 BXGC0042764 3Alpha,6Beta-Dihydroxy-7,17-Dioxo-Ent-Abieta-15(16)-Ene C20H30O4 PYTXCJKULGAJQT-WEMZJFJNSA-N O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O InChI=1S/C20H30O4/c1-11(10-21)12-5-6-14-13(9-12)16(23)17(24)18-19(2,3)15(22)7-8-20(14,18)4/h10,12-15,17-18,22,24H,1,5-9H2,2-4H3/t12-,13-,14-,15-,17-,18-,20+/m1/s1 2-[(2R,4aR,4bS,7R,8aS,9S,10aR)-7,9-dihydroxy-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-2-yl]prop-2-enal 334.21 53319172 CHEMBL1641878 BXGC0042765 Bipindoside C29H44O10 WRORFDCUNLGVJF-NKSXRMIXSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22+,23+,24+,25-,26+,27+,28-,29-/m0/s1 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 552.29 11953918 BXGC0042766 n.a C18H24O7 MJQXSOWPXAGTAX-QTCMRCDBSA-N CC(=C)C#C[C@]1(O)[C@@H]2O[C@@]3(O[C@H]1[C@@H]([C@]1([C@H]2OC(C)(C)[C@@H](C1)O)O3)O)C InChI=1S/C18H24O7/c1-9(2)6-7-17(21)12-11(20)18-8-10(19)15(3,4)22-14(18)13(17)24-16(5,23-12)25-18/h10-14,19-21H,1,8H2,2-5H3/t10-,11+,12+,13-,14+,16+,17-,18-/m1/s1 352.15 BXGC0042767 n.a C20H18O11 ACYXDIZTQDLTCB-FXAWDEMLSA-N O=C(O[C@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/t17-,20+/m0/s1 434.08 BXGC0042768 Shanzhiside methyl ester C17H26O11 KKSYAZCUYVRKML-MIFWSGIRSA-N OC[C@H]1OC(O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16?,17+/m1/s1 methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 406.15 49775358 BXGC0042769 trans-3(10)-Caren-2-ol C10H16O IJAJJCQIFGPPLA-UHFFFAOYSA-N C=C1CCC2C(C1O)C2(C)C InChI=1S/C10H16O/c1-6-4-5-7-8(9(6)11)10(7,2)3/h7-9,11H,1,4-5H2,2-3H3 7,7-dimethyl-4-methylidenebicyclo[4.1.0]heptan-5-ol 152.12 572861 BXGC0042770 n.a C15H8O8 ZHILIOYRCNNMOP-UHFFFAOYSA-N COc1cc(=O)c2c3c1c(O)oc1c3c(c(o2)O)c(cc1=O)O InChI=1S/C15H8O8/c1-21-7-3-6(18)13-11-9(7)15(20)23-12-5(17)2-4(16)8(10(11)12)14(19)22-13/h2-3,16,19-20H,1H3 316.02 BXGC0042771 3'-Hydroxymelanettin C16H12O6 IGHVYQBBZBLNDW-UHFFFAOYSA-N COc1cc2oc(=O)cc(c2cc1O)c1ccc(c(c1)O)O InChI=1S/C16H12O6/c1-21-15-7-14-10(5-13(15)19)9(6-16(20)22-14)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxychromen-2-one 300.06 5318262 CHEMBL2397756 BXGC0042772 Fukinone C15H24O HMLGXKHWABZSIS-YWPYICTPSA-N CC(=C1C[C@]2(C)[C@@H](C)CCC[C@@H]2CC1=O)C InChI=1S/C15H24O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h11-12H,5-9H2,1-4H3/t11-,12+,15+/m0/s1 (4aR,5S,8aR)-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one 220.18 5317414 BXGC0042773 Ebeienine C27H43NO2 OEJGVNMSFPGDPP-RNVTXESHSA-N O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CCC1=C2CN2C[C@H](C)CCC2C1C)C InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-26,29-30H,4-14H2,1-3H3/t15-,16?,17+,19-,20-,21+,23+,24-,25?,26-,27-/m1/s1 413.33 101014741 BXGC0042774 Ylangene C15H24 VLXDPFLIRFYIME-QRTUWBSPSA-N CC([C@@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13+,14-,15-/m0/s1 204.19 20055075 BXGC0042775 Cedrelanol C15H26O LHYHMMRYTDARSZ-XSCHDIRWSA-N CC1=CC2C(CC1)[C@](C)(O)CC[C@@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15-/m1/s1 (1R,4R)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 6429185 BXGC0042776 6''-O-(3,4-Dihydroxy-E-cinnamoyl)trifolin C30H26O14 GZORMMCZSCNNCI-VSXFDNRNSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C30H26O14/c31-15-5-3-14(4-6-15)28-29(25(38)23-19(35)10-16(32)11-20(23)42-28)44-30-27(40)26(39)24(37)21(43-30)12-41-22(36)8-2-13-1-7-17(33)18(34)9-13/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-2+/t21-,24+,26+,27-,30+/m1/s1 [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 610.13 10984927 CHEMBL503602 BXGC0042777 n.a C26H30O5 RMZWZXDQVAILGH-SRHDKNENSA-N CO[C@H](C=C(C)C)C/C(=C/Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/C InChI=1S/C26H30O5/c1-17(2)15-21(31-4)16-18(3)5-11-22-25(29)14-12-23(26(22)30)24(28)13-8-19-6-9-20(27)10-7-19/h5-10,12-15,21,27,29-30H,11,16H2,1-4H3/b13-8+,18-5+/t21-/m1/s1 422.21 BXGC0042778 Galactinol C12H22O11 VCWMRQDBPZKXKG-AELZVTBBSA-N OC[C@@H]1O[C@@H](OC2[C@H](O)[C@H](O)C([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8+,9+,10-,11?,12-/m0/s1 (1R,2S,4R,5R)-6-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol 342.12 45109775 BXGC0042779 Kaempferol-3-diglucose-7-glucoside C33H40O21 KWBJHFZVVWEUTI-JSXPJZBBSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C33H40O21/c34-7-15-19(39)22(42)25(45)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)30(21(18)41)54-33-27(47)24(44)29(17(9-36)52-33)53-32-26(46)23(43)20(40)16(8-35)51-32/h1-6,15-17,19-20,22-27,29,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 772.21 11968664 BXGC0042780 n.a C20H21NO6 QAUFACGSJSABOB-GFCCVEGCSA-N COc1c(O)c2C[C@@H](O)C(Oc2c2c1n(C)c1c(c2=O)cccc1O)(C)C InChI=1S/C20H21NO6/c1-20(2)12(23)8-10-17(25)19(26-4)15-13(18(10)27-20)16(24)9-6-5-7-11(22)14(9)21(15)3/h5-7,12,22-23,25H,8H2,1-4H3/t12-/m1/s1 371.14 BXGC0042781 n.a C19H18O11 CTPSYMVKWIMJIS-GPRNFGOXSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)c2c(o3)ccc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(29-11)30-18-8(22)4-10-12(15(18)25)13(23)7-3-6(21)1-2-9(7)28-10/h1-4,11,14,16-17,19-22,24-27H,5H2/t11-,14-,16+,17-,19+/m1/s1 1,3,7-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 422.08 73346478 CHEMBL2436931 BXGC0042782 6-epi-Castanospermine C8H15NO4 JDVVGAQPNNXQDW-SLBCVNJHSA-N O[C@@H]1[C@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2 InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5+,6+,7+,8+/m0/s1 (1S,6R,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol 189.1 184806 CHEMBL464490 BXGC0042783 6'-O-Coumaroyl-1'-O-[2-(3,4-Dihydroxyphenyl)Ethyl]-Beta-D-Glucopyranoside C23H26O10 DNMNWOHCZHSQAI-FZYQUXMESA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O10/c24-15-5-1-13(2-6-15)4-8-19(27)32-12-18-20(28)21(29)22(30)23(33-18)31-10-9-14-3-7-16(25)17(26)11-14/h1-8,11,18,20-26,28-30H,9-10,12H2/b8-4+/t18-,20-,21+,22-,23-/m1/s1 [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 462.15 11719580 CHEMBL469622 BXGC0042784 Gambiriin C C30H26O11 KUODBSWFMJMVJV-UKWJTHFESA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2[C@@H]([C@H]1O)c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 562.15 156680 BXGC0042785 n.a C48H78O21 BOVSXLSGCVAGCZ-VAAAJQFKSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)[C@H]([C@]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O)C[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O21/c1-19-9-10-48(43(62)63)12-11-46(5)21(28(48)20(19)2)7-8-27-44(3)14-23(65-41-36(60)33(57)30(54)25(16-50)67-41)39(69-42-37(61)34(58)31(55)26(17-51)68-42)45(4,38(44)22(52)13-47(27,46)6)18-64-40-35(59)32(56)29(53)24(15-49)66-40/h7,19-20,22-4 990.5 BXGC0042786 n.a C30H52O4 MAOPXQYEMSJCAC-DHBBSKIHSA-N CC([C@H](/C(=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2C[C@H]([C@@H]2[C@]1(C)[C@@H](O)C[C@@H]([C@H]2C)O)O)C)/C)C)C InChI=1S/C30H52O4/c1-15(2)18(5)16(3)11-17(4)21-9-10-22-20-12-24(32)27-19(6)23(31)13-26(34)30(27,8)28(20)25(33)14-29(21,22)7/h11,15,17-28,31-34H,9-10,12-14H2,1-8H3/b16-11+/t17-,18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+/m1/s1 476.39 BXGC0042787 Loniceroside F C54H88O23 IOKOKQLQQNTWHO-XACZSBPGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]( InChI=1S/C54H88O23/c1-23-32(58)36(62)41(67)45(71-23)76-43-39(65)35(61)28(21-70-44-40(66)37(63)33(59)26(19-55)72-44)74-47(43)77-48(69)54-16-14-49(2,3)18-25(54)24-8-9-30-50(4)12-11-31(75-46-42(68)38(64)34(60)27(20-56)73-46)51(5,22-57)29(50)10-13-53(30,7)52( [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexam 1104.57 72945298 BXGC0042788 Hirsutinolide-13-Oacetate C17H22O7 LGGOIMAXQUUDCN-JHVPGQBHSA-N CC(=O)OCC1=C2[C@@H](O)C[C@@H](C)[C@]3(O[C@](/C=C\2/OC1=O)(C)CC3)O InChI=1S/C17H22O7/c1-9-6-12(19)14-11(8-22-10(2)18)15(20)23-13(14)7-16(3)4-5-17(9,21)24-16/h7,9,12,19,21H,4-6,8H2,1-3H3/b13-7+/t9-,12+,16-,17+/m1/s1 338.14 70696890 CHEMBL2062869 BXGC0042789 Podecdysone B C27H42O6 AEFMTBQZWMUASH-IILZZRPCSA-N O=C1CC2=C([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1(C2=CC[C@@H]1[C@]([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1 (2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one 462.3 441831 BXGC0042790 n.a C70H113NO34 CMCNAVCIRYPZCP-ANZSUFRPSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O)O)[C@H]([C@@H]([C@H]4N=C(O)C)O)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3C InChI=1S/C70H113NO34/c1-29(75)71-40-44(81)51(103-58-48(85)45(82)42(79)34(20-72)98-58)36(24-94-56-49(86)50(33(77)23-92-56)102-57-47(84)41(78)32(76)22-93-57)100-55(40)101-39-12-13-65(6)37(64(39,4)5)11-14-67(8)38(65)10-9-30-31-19-63(2,3)15-17-68(31,18-16-66( [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S, 1511.71 72736851 BXGC0042791 Lamiide C17H26O12 VFYACENSDOLJGQ-SNONCDODSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@H](C3)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1 methyl (1S,4aR,6S,7R,7aS)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 422.14 443327 BXGC0042792 (-)-Surinamensinol A C22H30O7 AWIGQZJNJGIWHL-SZNDQCEHSA-N OCCCc1ccc(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)C InChI=1S/C22H30O7/c1-14(29-17-9-8-15(7-6-10-23)11-18(17)25-2)21(24)16-12-19(26-3)22(28-5)20(13-16)27-4/h8-9,11-14,21,23-24H,6-7,10H2,1-5H3/t14-,21+/m1/s1 (1R,2R)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol 406.2 70687027 CHEMBL2088626 BXGC0042793 Periplocymarin C30H46O8 XRWQBDJPMXRDOQ-ZVXDPGNRSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23-,25+,26-,27-,28-,29+,30+/m1/s1 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 44566918 CHEMBL502236 BXGC0042794 n.a C24H38O3 UESYKCZNUZXPPR-UGIJPMHPSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@]([C@@H]2C)(C)CC[C@H]2[C@H]1CC[C@@H]1[C@]2(C)CCC(=O)C1 InChI=1S/C24H38O3/c1-15-7-12-24(26-14-15)16(2)22(3)11-9-20-19(21(22)27-24)6-5-17-13-18(25)8-10-23(17,20)4/h15-17,19-21H,5-14H2,1-4H3/t15-,16+,17+,19-,20+,21+,22-,23+,24-/m1/s1 374.28 BXGC0042795 linderaspirone A C34H32O10 OASRMBZSJNAYKB-PEFZSZSLSA-N COC1=C[C@H](c2ccccc2)C2(C(=C[C@@H](C31C(=O)C(=C(C3=O)OC)OC)c1ccccc1)OC)C(=O)C(=C(C2=O)OC)OC InChI=1S/C34H32O10/c1-39-23-17-21(19-13-9-7-10-14-19)34(31(37)27(43-5)28(44-6)32(34)38)24(40-2)18-22(20-15-11-8-12-16-20)33(23)29(35)25(41-3)26(42-4)30(33)36/h7-18,21-22H,1-6H3/b23-17+,24-18+/t21-,22-/m1/s1 (6R,7E,14R,15E)-2,3,8,11,12,16-hexamethoxy-6,14-diphenyldispiro[4.3.4^{9}.3^{5}]hexadeca-2,7,11,15-tetraene-1,4,10,13-tetrone 600.2 46867458 BXGC0042796 10-O-Caffeoylaucubin C24H28O12 FXVNPWQOVKBTRF-ACDREYKASA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O12/c25-9-17-20(30)21(31)22(32)24(35-17)36-23-19-12(8-15(27)13(19)5-6-33-23)10-34-18(29)4-2-11-1-3-14(26)16(28)7-11/h1-8,13,15,17,19-28,30-32H,9-10H2/b4-2+/t13-,15+,17+,19+,20+,21-,22+,23-,24-/m0/s1 [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 508.16 101667548 BXGC0042797 timosaponin AIII C39H64O13 MMTWXUQMLQGAPC-LHYJNSAFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20?,21+,22-,23+,24+,25+,26-, 740.43 101005525 BXGC0042798 n.a C58H86O19 WXYGKQHQSYONAN-IVTUYQBISA-N CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C(=CC[C@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-2 1086.58 BXGC0042799 speciogynine C23H30N2O4 LELBFTMXCIIKKX-STILVGNPSA-N CO/C=C(\[C@H]1C[C@@H]2N(CC1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14?,16-,19-/m0/s1 methyl (E)-2-[(2S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 398.22 57856495 BXGC0042800 chitranone C22H14O6 ITGPISXKMZIRAV-UHFFFAOYSA-N O=C1C(=CC(=O)c2c1ccc(c2O)C1=C(C)C(=O)c2c(C1=O)c(O)ccc2)C InChI=1S/C22H14O6/c1-9-8-15(24)18-13(19(9)25)7-6-12(21(18)27)16-10(2)20(26)11-4-3-5-14(23)17(11)22(16)28/h3-8,23,27H,1-2H3 5-hydroxy-3-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione 374.08 633072 CHEMBL470658 BXGC0042801 n.a C21H26O4 ZANBLNRUVUOABN-CABCVRRESA-N COc1cc(ccc1OC)C[C@H]([C@H](Cc1ccc2c(c1)OCO2)C)C InChI=1S/C21H26O4/c1-14(9-16-5-7-18(22-3)20(11-16)23-4)15(2)10-17-6-8-19-21(12-17)25-13-24-19/h5-8,11-12,14-15H,9-10,13H2,1-4H3/t14-,15+/m1/s1 342.18 14057534 CHEMBL3290508 BXGC0042802 n.a C52H86O22 HSSJYSJXBOCKQM-TYEPTSFESA-N OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@@]3([C@H]4C[C@@H]4[C@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@H]3O[C@H](CO)[C@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@H]([C@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1O[C@H](C)[C@H]([C@H]([C@@H] InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)6 1062.56 BXGC0042803 1,3-diacetylvilasinin C30H40O7 WGBLBVXSYGYVPN-VQDQNZKNSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)O)C)C InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-/m0/s1 512.28 52952013 CHEMBL2229171 BXGC0042804 Pachycarin E C20H14O6 FDQLVTSWVRTUEU-UHFFFAOYSA-N COc1cc2COc3c(c2cc1OC)oc1c(c3=O)ccc2c1cco2 InChI=1S/C20H14O6/c1-22-15-7-10-9-25-20-17(21)12-3-4-14-11(5-6-24-14)18(12)26-19(20)13(10)8-16(15)23-2/h3-8H,9H2,1-2H3 350.08 5320359 BXGC0042805 Neomenthoglycol C10H20O2 LMXFTMYMHGYJEI-HLTSFMKQSA-N C[C@@H]1CC[C@H]([C@H](C1)O)C(O)(C)C InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+/m1/s1 (1S,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol 172.15 9920491 BXGC0042806 Prenylterphenyllin A C25H26O6 VMYTYXJHKQRPTA-UHFFFAOYSA-N COc1c(cc(c(c1O)c1ccc(c(c1)O)O)OC)c1ccc(c(c1)CC=C(C)C)O InChI=1S/C25H26O6/c1-14(2)5-6-16-11-15(7-9-19(16)26)18-13-22(30-3)23(24(29)25(18)31-4)17-8-10-20(27)21(28)12-17/h5,7-13,26-29H,6H2,1-4H3 4-[2-hydroxy-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxyphenyl]benzene-1,2-diol 422.17 53262866 CHEMBL1795458 BXGC0042807 Normelicopine C16H13NO5 GSMOOICPKHHWCP-UHFFFAOYSA-N COc1c2OCOc2c2c(c1O)c(=O)c1c(n2C)cccc1 InChI=1S/C16H13NO5/c1-17-9-6-4-3-5-8(9)12(18)10-11(17)14-16(22-7-21-14)15(20-2)13(10)19/h3-6,19H,7H2,1-2H3 5-hydroxy-4-methoxy-11-methyl-[1,3]dioxolo[4,5-c]acridin-6-one 299.08 5378229 BXGC0042808 3,6-dimethylfuro[3,2-c]pyran-4-one C9H8O3 RKRKJKYUXVQANK-UHFFFAOYSA-N Cc1cc2occ(c2c(=O)o1)C InChI=1S/C9H8O3/c1-5-4-11-7-3-6(2)12-9(10)8(5)7/h3-4H,1-2H3 3,6-dimethylfuro[3,2-c]pyran-4-one 164.05 596372 BXGC0042809 n.a C17H22O5 ZUUPMDVKQQZCLY-JTZPXVAJSA-N CC(=O)O[C@H]1C=C(C)C2=CC[C@]([C@@H]2[C@H]2[C@@H]1[C@H](C)C(=O)O2)(C)O InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5,7,9,12-15,20H,6H2,1-4H3/t9-,12-,13+,14-,15+,17-/m0/s1 306.15 BXGC0042810 methyl dihydromelilotoside C16H22O8 UYKGMAOEQCYKNA-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2ccccc2CCC(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O8/c1-22-12(18)7-6-9-4-2-3-5-10(9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-5,11,13-17,19-21H,6-8H2,1H3/t11-,13-,14+,15-,16-/m1/s1 methyl 3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate 342.13 46881368 50310450 CHEMBL1087939 BXGC0042811 n.a C23H24O12 JCUIPEIMZRLNKQ-VPQBMHGSSA-N OC[C@H]1O[C@H](Oc2cccc(c2O)c2cc(=O)c3c(o2)c(OC)c(cc3O)OC)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H24O12/c1-31-14-7-11(26)16-10(25)6-13(33-22(16)21(14)32-2)9-4-3-5-12(17(9)27)34-23-20(30)19(29)18(28)15(8-24)35-23/h3-7,15,18-20,23-24,26-30H,8H2,1-2H3/t15-,18+,19-,20-,23+/m1/s1 492.13 BXGC0042812 n.a C31H52O2 JHKOEUBVKUCXBO-OGTYKUDKSA-N COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CCC1=C3CC(C)(C)CC[C@@]3(CC[C@@]21C)C)C)C(C)C InChI=1S/C31H52O2/c1-21(2)22-12-15-31(8)25(29(22,6)14-13-26(32)33-9)11-10-23-24-20-27(3,4)16-17-28(24,5)18-19-30(23,31)7/h21-22,25H,10-20H2,1-9H3/t22-,25+,28+,29-,30+,31+/m0/s1 456.4 BXGC0042813 n.a C24H36O7 VAHXUPCHSREXPT-NPEBCQQESA-N C/C=C(/C(=O)O[C@@H]1/C(=C/CC[C@@]2([C@@H]([C@H]([C@H]([C@@H]1OC(=O)C)C(C)C)OC(=O)C)O2)C)/C)\C InChI=1S/C24H36O7/c1-9-14(4)23(27)30-19-15(5)11-10-12-24(8)22(31-24)21(29-17(7)26)18(13(2)3)20(19)28-16(6)25/h9,11,13,18-22H,10,12H2,1-8H3/b14-9+,15-11+/t18-,19+,20-,21-,22+,24+/m0/s1 436.25 BXGC0042814 Alvaradoin N C22H22O10 OQNNWFYYFFGLHR-UQOPEDAQSA-N CC(=O)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)[C@]1(O)c2cccc(c2C(=O)c2c1cc(C)cc2O)O InChI=1S/C22H22O10/c1-8-6-11-15(13(25)7-8)16(26)14-10(4-3-5-12(14)24)22(11,30)20-18(28)17(27)19(29)21(32-20)31-9(2)23/h3-7,17-21,24-25,27-30H,1-2H3/t17-,18-,19-,20+,21+,22+/m1/s1 [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-2-yl] acetate 446.12 44424605 CHEMBL229685 BXGC0042815 n.a C15H24O2 SDWGOFYIBUYAQT-KFWWJZLASA-N OCC(=C)[C@]1(O)CC[C@@]2([C@H](C1)C(=C)CCC2)C InChI=1S/C15H24O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h13,16-17H,1-2,4-10H2,3H3/t13-,14-,15+/m1/s1 236.18 BXGC0042816 n.a C15H24O PPTXKCYXNDLKTQ-QTVXIADOSA-N OC[C@@]1(C)[C@H]2C[C@@]3([C@H]1CC[C@H]3C)CC=C2C InChI=1S/C15H24O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,11-13,16H,4-5,7-9H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 220.18 22211622 BXGC0042817 Euphobiasteroid C32H40O8 SDGDWRYYHQOQOJ-QZVJJNCDSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)[C@]1(CC[C@H]3[C@@H](/C=C(/C2=O)\C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29+,31-,32+/m0/s1 552.27 11238221 CHEMBL553622 BXGC0042818 (3S,betaR)-10alpha-Acetyloxy-beta-bromo-3,4,4aalpha,5,6,6abeta,7,8,9,10,11,11a-dodecahydro-5alpha-hydroxy-3,11aalpha-dimethyl-7-methylene-9beta-[(1-oxohexadecyl)oxy]-2H-cyclohepta[a]naphthalene-3alpha-ethanol C38H63BrO6 KFROHBBVEXISDY-VPZGYXPTSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C)[C@@H]2[C@](C[C@H]1OC(=O)C)(C)C1=CC[C@](C[C@H]1[C@@H](C2)O)(C)[C@H](CO)Br InChI=1S/C38H63BrO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(43)45-33-22-27(2)31-23-32(42)29-24-37(4,35(39)26-40)21-20-30(29)38(31,5)25-34(33)44-28(3)41/h20,29,31-35,40,42H,2,6-19,21-26H2,1,3-5H3/t29-,31-,32-,33-,34-,35+,37+,38+/m1/s1 [(3S,4aR,5R,6aR,9R,10R,11aR)-10-acetyloxy-3-[(1R)-1-bromo-2-hydroxyethyl]-5-hydroxy-3,11a-dimethyl-7-methylidene-2,4,4a,5,6,6a,8,9,10,11-decahydrocyclohepta[a]naphthalen-9-yl] hexadecanoate 694.38 21773166 BXGC0042819 phellodendrine C20H23NO4 RBBVPNQTBKHOEQ-KKSFZXQISA-O COc1cc2C[N@+]3(C)CCc4c([C@@H]3Cc2cc1O)cc(c(c4)OC)O InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1 (7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol 342.17 3081405 BXGC0042820 (+)-Elwesine C16H19NO3 KYIVQNAGCWUJJV-RLCCDNCMSA-N O[C@@H]1CC[C@]23[C@H](C1)N(CC2)Cc1c3cc2OCOc2c1 InChI=1S/C16H19NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h5,7,11,15,18H,1-4,6,8-9H2/t11-,15+,16+/m1/s1 273.14 70697964 BXGC0042821 n.a C26H36O6 VOZHMAYHYHEWBW-KMFPCEIDSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21-,23+,24+,25-,26+/m1/s1 444.25 BXGC0042822 2',6'-dihydroxy-4,4'-dimethoxychalcone C17H16O5 NXHNEWMDVUHUCV-VMPITWQZSA-N COc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1O)OC InChI=1S/C17H16O5/c1-21-12-6-3-11(4-7-12)5-8-14(18)17-15(19)9-13(22-2)10-16(17)20/h3-10,19-20H,1-2H3/b8-5+ (E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one 300.1 6438580 BXGC0042823 Broussonin C C20H24O3 HTNHTFRNGHVXBF-UHFFFAOYSA-N CC(=CCc1cc(CCCc2cc(O)cc(c2)O)ccc1O)C InChI=1S/C20H24O3/c1-14(2)6-8-17-10-15(7-9-20(17)23)4-3-5-16-11-18(21)13-19(22)12-16/h6-7,9-13,21-23H,3-5,8H2,1-2H3 5-[3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propyl]benzene-1,3-diol 312.17 56928073 BXGC0042824 Myricetin-3-O-Alpha-L-Arabinofuranoside C20H18O12 OXJKSVCEIOYZQL-IEGSVRCHSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2/t12-,15-,17+,20-/m0/s1 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 450.08 14524431 CHEMBL497046 BXGC0042825 (3S)-3beta-Acetoxy-3-(3,5-dimethoxy-4-acetoxybenzyl)-4beta-(3,4-dimethoxybenzyl)tetrahydrofuran-2-one C26H30O10 CVLHUCLJJUHFBD-SIBVEZHUSA-N COc1cc(cc(c1OC(=O)C)OC)C[C@@]1(OC(=O)C)C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)OC InChI=1S/C26H30O10/c1-15(27)35-24-22(32-5)11-18(12-23(24)33-6)13-26(36-16(2)28)19(14-34-25(26)29)9-17-7-8-20(30-3)21(10-17)31-4/h7-8,10-12,19H,9,13-14H2,1-6H3/t19-,26-/m0/s1 [4-[[(3S,4S)-3-acetyloxy-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2,6-dimethoxyphenyl] acetate 502.18 102516093 BXGC0042826 curcumenol C15H22O2 ISFMXVMWEWLJGJ-VIRABCJISA-N CC(=C1C[C@@]23O[C@@]1(O)C=C([C@@H]3CC[C@@H]2C)C)C InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14+,15-/m0/s1 234.16 92281781 BXGC0042827 n.a C39H50O20 MIMVORVNCSRFSW-IAPDRYIOSA-N COc1ccc(cc1)c1oc2c(C[C@H](C(=C)C)O)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C39H50O20/c1-13(2)19(41)10-18-21(55-38-32(51)29(48)26(45)22(12-40)56-38)11-20(42)23-27(46)35(33(57-34(18)23)16-6-8-17(52-5)9-7-16)58-39-36(30(49)25(44)15(4)54-39)59-37-31(50)28(47)24(43)14(3)53-37/h6-9,11,14-15,19,22,24-26,28-32,36-45,47-51H,1,10 838.29 BXGC0042828 8,11,13-Abietatriene-3beta-ol C20H30O WTHUMSLQUHCWCH-CMKODMSKSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8,12-13,17-18,21H,7,9-11H2,1-5H3/t17-,18-,20+/m0/s1 (2S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol 286.23 13996029 BXGC0042829 Dysidin C16H22Cl3NO4 PXUALOWHEHOKSO-SOXOQJGTSA-N CO/C(=C/C(=O)N1C(=O)C=C([C@@H]1C(C)C)OC)/C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C16H22Cl3NO4/c1-9(2)15-12(24-5)8-14(22)20(15)13(21)7-11(23-4)6-10(3)16(17,18)19/h7-10,15H,6H2,1-5H3/b11-7+/t10-,15-/m0/s1 (2S)-3-methoxy-2-propan-2-yl-1-[(E,5S)-6,6,6-trichloro-3-methoxy-5-methylhex-2-enoyl]-2H-pyrrol-5-one 397.06 5387252 BXGC0042830 Helioscopinolide E C20H26O3 JFINBCWMRIJTDN-NLDJYOPPSA-N CC1=C2C=C3CC[C@H]4[C@@]([C@@H]3C[C@H]2OC1=O)(C)CCC(=O)C4(C)C InChI=1S/C20H26O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-16H,5-8,10H2,1-4H3/t14-,15-,16-,20+/m1/s1 (4aS,10aR,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,4a,5,6,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3,9-dione 314.19 11565893 CHEMBL1078406 BXGC0042831 citroside A C19H30O8 XTODSGVDHGMKSN-SIEIHWOKSA-N OC[C@H]1O[C@@H](O[C@]2(C)C[C@@H](O)CC(C2=C=CC(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1 4-[(4S,6R)-4-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]but-3-en-2-one 386.19 14312562 CHEMBL1814429 BXGC0042832 Cistanoside D C31H40O15 RLGRBYHBNWLGER-CNMJWYMJSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-19(34)21(13-17)41-3)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)20(12-16)40-2/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/ [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 652.24 5315930 CHEMBL1714031 BXGC0042833 SMILASIDE C C41H44O19 XPMSXAVTDBNKAT-SZPLYKBJSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H44O19/c1-53-28-17-23(5-12-26(28)44)8-15-32(46)55-20-31-36(50)39(58-34(48)16-9-24-6-13-27(45)29(18-24)54-2)41(59-31,60-40-38(52)37(51)35(49)30(19-42)57-40)21-56-33(47)14-7-22-3-10-25(43)11-4-22/h3-18,30-31,35-40,42-45,49-52H,19-21H2,1-2H3/b14- [(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2- 840.25 10919948 CHEMBL502580 BXGC0042834 n.a C10H20O4 QEFNQQRVZDFDIJ-KYXWUPHJSA-N OC[C@@]([C@@H]1CC[C@@]([C@@H](C1)O)(C)O)(O)C InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1 204.14 BXGC0042835 2-methoxy-6-undecyl-1,4-benzoquinone C18H28O3 LRYVDYNQYBMNJP-UHFFFAOYSA-N CCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-15-13-16(19)14-17(21-2)18(15)20/h13-14H,3-12H2,1-2H3 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione 292.2 44559530 CHEMBL469433 BXGC0042836 hirsutanonol C19H22O6 MVIYWFBLVAFZID-AWEZNQCLSA-N O[C@H](CC(=O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O InChI=1S/C19H22O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14,20,22-25H,1-2,5-6,11H2/t14-/m0/s1 (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one 346.14 9928190 CHEMBL455297 BXGC0042837 drupacine C18H21NO5 KYTDBKDWDOVRLJ-FQBRJNOBSA-N COC12OC3CN4[C@@](C1)([C@@H]([C@@H]2O)c1c3cc2c(c1)OCO2)CCC4 InChI=1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14?,15-,16+,17+,18?/m1/s1 331.14 285344 BXGC0042838 HALOXYLINE A C27H49NO2 PRNFXRJMEAUSFT-QBTJJOFXSA-N OCCCCCCCCCCCCCCCCC/C=C\C=C/C(=O)N1CCCCC1 InChI=1S/C27H49NO2/c29-26-22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-23-27(30)28-24-20-18-21-25-28/h14,16,19,23,29H,1-13,15,17-18,20-22,24-26H2/b16-14-,23-19- (2Z,4Z)-22-hydroxy-1-piperidin-1-yldocosa-2,4-dien-1-one 419.38 11362138 CHEMBL1169743 BXGC0042839 n.a C19H24O4 SSVXLIRLGPMWSL-LHHGAGPPSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@@H]1CC[C@H](CC1)C(=C)C InChI=1S/C19H24O4/c1-13(2)16-7-3-15(4-8-16)12-23-19(22)10-6-14-5-9-17(20)18(21)11-14/h5-6,9-11,15-16,20-21H,1,3-4,7-8,12H2,2H3/b10-6+/t15-,16- 316.17 BXGC0042840 Arnebin C21H22O6 ONHFNYWEQMOYLU-UHFFFAOYSA-N CC(=CCC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)C(=O)OC=C(C)C)C InChI=1S/C21H22O6/c1-11(2)5-6-13(21(26)27-10-12(3)4)14-9-17(24)18-15(22)7-8-16(23)19(18)20(14)25/h5,7-10,13,22-23H,6H2,1-4H3 2-methylprop-1-enyl 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-5-methylhex-4-enoate 370.14 5320198 BXGC0042841 Pulcherrin I C27H34O4 ZZXWDPBNAKZNOO-UQTXWCEZSA-N O=C(c1ccccc1)O[C@@H]1C[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C InChI=1S/C27H34O4/c1-17-19-11-14-30-22(19)16-21-20(17)15-23(31-24(28)18-9-6-5-7-10-18)27(29)25(2,3)12-8-13-26(21,27)4/h5-7,9-11,14,17,20-21,23,29H,8,12-13,15-16H2,1-4H3/t17-,20-,21-,23+,26+,27+/m0/s1 [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate 422.25 54597567 BXGC0042842 Taraxerol C30H50O GGGUGZHBAOMSFJ-GADYQYKKSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1 (3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 426.39 92097 50242128 CHEMBL511822 BXGC0042843 Protostemonine C23H31NO6 JDGNFRYDHRYXNL-ROHJGGRPSA-N COC1=C(C)C(=O)O/C/1=C/1\O[C@H]2[C@H]([C@@H]1C)[C@@H]1CC[C@H](N1CCC2)[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C23H31NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h11-12,14-18H,5-10H2,1-4H3/b21-20-/t11-,12-,14-,15-,16+,17-,18+/m0/s1 417.22 25256772 BXGC0042844 n.a C26H32O11 RHISAUJYNIABND-QOPPWZCTSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@@H]3[C@H]([C@@H]1O)O)C)O)C InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h8,10,14,17-21,27,30-31H,6-7,9H2,1-5H3/t14-,17-,18-,19+,20-,21+,24+,25-,26+/m1/s1 520.19 BXGC0042845 3'-hydroxyacetophenone C8H8O2 LUJMEECXHPYQOF-UHFFFAOYSA-N Oc1cccc(c1)C(=O)C InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3 1-(3-hydroxyphenyl)ethanone 136.05 8487 53C CHEMBL404719 BXGC0042846 3',5-Diacetoxy-3,4',6,7-tetramethoxyflavone C23H22O10 QPRSKSMMRGABTA-UHFFFAOYSA-N COc1ccc(cc1OC(=O)C)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC(=O)C)OC InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(29-5)22(18)32-12(2)25/h7-10H,1-6H3 [5-(5-acetyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate 458.12 44559651 CHEMBL462316 BXGC0042847 n.a C30H52O3 PYXFVCFISTUSOO-MLZLVUSHSA-N CC(=CCC[C@]([C@H]1CC[C@]2([C@@H]1[C@H](O)C[C@@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22+,23-,24-,25-,27-,28+,29-,30+/m0/s1 460.39 BXGC0042848 n.a C33H42O16 UHAABAPSHPGVDP-HLTBEEIISA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C InChI=1S/C33H42O16/c1-16-26(39)27(40)28(41)32(45-16)49-30-29(48-25(38)10-7-18-5-8-20(36)23(14-18)43-4)24(15-34)47-33(31(30)46-17(2)35)44-12-11-19-6-9-22(42-3)21(37)13-19/h5-10,13-14,16,24,26-34,36-37,39-41H,11-12,15H2,1-4H3/b10-7+/t16-,24+,26-,27+,28+,29+ 694.25 BXGC0042849 Mallotusinic Acid C48H32O32 MWPRJJBXNINUTQ-PDRZNIRRSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)[C@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63) 1120.09 16201525 50250995 CHEMBL506817 BXGC0042850 kalopanax saponin C C65H106O31 SDOYPCMINZZTMA-UHFFFAOYSA-N OCC1OC(OCC2OC(OC(=O)C34CCC5(C(=CCC6C5(C)CCC5C6(C)CCC(C5(C)CO)OC5OCC(C(C5OC5OC(C)C(C(C5O)OC5OC(CO)C(C(C5O)O)O)O)O)O)C4CC(CC3)(C)C)C)C(C(C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O InChI=1S/C65H106O31/c1-25-36(70)41(75)45(79)54(87-25)93-50-31(21-67)90-53(48(82)44(50)78)86-23-32-40(74)43(77)47(81)56(91-32)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)92-58-52(38(72)29(69)22 [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydro 1382.67 195332 BXGC0042851 Procyanidin B7 C30H26O12 GMISZFQPFDAPGI-PWFSPABBSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29+,30+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 13990893 BXGC0042852 Skimmianine C14H13NO4 SLSIBLKBHNKZTB-UHFFFAOYSA-N COc1ccc2c(c1OC)nc1c(c2OC)cco1 InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 4,7,8-trimethoxyfuro[2,3-b]quinoline 259.08 6760 CHEMBL21396 BXGC0042853 Pterosin W C15H20O4 IBIIWSKOZHHITE-CYBMUJFWSA-N OCCc1c(C)cc2c(c1CO)C(=O)C([C@@H]2O)(C)C InChI=1S/C15H20O4/c1-8-6-10-12(11(7-17)9(8)4-5-16)14(19)15(2,3)13(10)18/h6,13,16-18H,4-5,7H2,1-3H3/t13-/m1/s1 (3R)-3-hydroxy-6-(2-hydroxyethyl)-7-(hydroxymethyl)-2,2,5-trimethyl-3H-inden-1-one 264.14 90474163 CHEMBL4097646 BXGC0042854 n.a C15H26O2 XLVSKPCUSVQGDB-YUELXQCFSA-N C=C1CCC[C@]2([C@]1(O)C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H26O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h12,16-17H,1,5-10H2,2-4H3/t12-,14-,15+/m1/s1 238.19 BXGC0042855 n.a C34H34O8 XDDSQSSDBMRHJP-NSOVKSMOSA-N COc1ccc(cc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)c1ccccc1)COC(=O)c1ccccc1 InChI=1S/C34H34O8/c1-39-31-16-14-23(19-30(31)36)17-27(21-41-33(37)25-9-5-3-6-10-25)28(18-24-13-15-29(35)32(20-24)40-2)22-42-34(38)26-11-7-4-8-12-26/h3-16,19-20,27-28,35-36H,17-18,21-22H2,1-2H3/t27-,28-/m0/s1 570.23 BXGC0042856 Fumarprotocetraric acid C22H16O12 VEGGRTFDFMUBPD-UHFFFAOYSA-N O=Cc1c(O)cc(c2c1Oc1c(OC2=O)c(COC(=O)C=CC(=O)O)c(c(c1C)C(=O)O)O)C InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30) 4-(3-carboxyprop-2-enoyloxymethyl)-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid 472.06 5358397 BXGC0042857 Cheilanthone A C27H46O6 MSFNGOWODGGQNW-YZENLCTGSA-N O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C InChI=1S/C27H46O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h15-20,22-23,28,30-33H,6-14H2,1-5H3/t15-,16+,17-,18+,19-,20+,22+,23-,25+,26+,27+/m0/s1 (2S,3R,5R,8R,9S,10R,13R,14R,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one 466.33 101297731 BXGC0042858 n.a C47H80O18 WHUNAZYGTKYZFF-OIWJOJGJSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@]([C@@H]3CC[C@]4([C@H]3[C@@H](O)C[C@@H]3[C@]4(C)CC[C@@H]4[C@H]3CC[C@@H](C4(C)C)O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)(CCC=C(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H80O18/c1-21(2)9-8-14-47(7,65-43-40(59)37(56)34(53)29(63-43)20-60-41-38(57)35(54)32(51)27(18-48)61-41)24-13-16-46(6)31(24)26(50)17-25-22-10-11-30(44(3,4)23(22)12-15-45(25,46)5)64-42-39(58)36(55)33(52)28(19-49)62-42/h9,22-43,48-59H,8,10-20H2,1- 932.53 BXGC0042859 flavidin C15H12O3 QMOLHJKSZMURCV-UHFFFAOYSA-N Oc1cc2CCc3c4c2c(c1)OCc4cc(c3)O InChI=1S/C15H12O3/c16-11-3-8-1-2-9-4-12(17)6-13-15(9)14(8)10(5-11)7-18-13/h3-6,16-17H,1-2,7H2 240.08 158594 BXGC0042860 domoic acid C15H21NO6 VZFRNCSOCOPNDB-AJKFJWDBSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C/C=C/[C@@H](C(=O)O)C)/C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4+/t9-,10-,11+,13-/m0/s1 (2S,3S,4S)-4-[(2E,4E,6S)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 311.14 17753955 BXGC0042861 soyasapogenol B 3-O-beta-glucuronate C36H58O9 NARQRJFIZNOSJV-JIHAXZPOSA-M OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,3 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate 633.4 53239764 BXGC0042862 Methyl (E)-4-decenoate C11H20O2 CRHITZQXHNFRAZ-BQYQJAHWSA-N CCCCC/C=C/CCC(=O)OC InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+ methyl (E)-dec-4-enoate 184.15 5366840 BXGC0042863 n.a C48H42O14 VJNCSOQWERNPTK-KDRNYNEZSA-N OC[C@@H]1O[C@H](Oc2cc(O)cc(c2)[C@H]2c3c(O)cc(c4c3[C@H]([C@@H]2c2ccc(cc2)O)[C@@H]2c3ccc(cc3[C@H]([C@H]4c3c2c(O)cc(c3)O)c2ccc(cc2)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H42O14/c49-18-34-45(58)46(59)47(60)48(62-34)61-27-12-21(11-25(53)13-27)37-36(20-3-7-23(51)8-4-20)43-39-28-10-9-24(52)14-29(28)35(19-1-5-22(50)6-2-19)40(30-15-26(54)16-31(55)38(30)39)42-33(57)17-32(56)41(37)44(42)43/h1-17,34-37,39-40,43,45-60H, 842.26 BXGC0042864 Physacoztomatin C20H34O2 LHUGFIFIFQNHDA-BVTYEUJZSA-N OC/C=C(/[C@@H](C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)O)\C InChI=1S/C20H34O2/c1-14-7-8-18-19(3,4)10-6-11-20(18,5)16(14)13-17(22)15(2)9-12-21/h7,9,16-18,21-22H,6,8,10-13H2,1-5H3/b15-9+/t16-,17+,18-,20+/m0/s1 (E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol 306.26 49799161 CHEMBL1172818 BXGC0042865 5-bromo-N,N-dimethyltryptamine C12H15BrN2 ATEYZYQLBQUZJE-UHFFFAOYSA-N CN(CCc1c[nH]c2c1cc(Br)cc2)C InChI=1S/C12H15BrN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3 2-(5-bromo-1H-indol-3-yl)-N,N-dimethylethanamine 266.04 360252 CHEMBL403031 BXGC0042866 n.a C26H36O8 UALBZGZBNFOOHX-GCSDSZOKSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C23C4([C@@]1(C)CC[C@@H](C4=C)O)[C@@H]([C@@H](C3(C)C)CC(=O)[C@H]2C)OC(=O)C InChI=1S/C26H36O8/c1-12-18(30)9-10-24(8)21(33-15(4)28)22(34-16(5)29)25-13(2)19(31)11-17(23(25,6)7)20(26(12,24)25)32-14(3)27/h13,17-18,20-22,30H,1,9-11H2,2-8H3/t13-,17+,18+,20-,21+,22+,24+,25?,26?/m1/s1 476.24 5321708 BXGC0042867 Cassiamin C C30H18O8 VUPMYTWJSPRETC-UHFFFAOYSA-N Cc1cc2c(c(c1c1c(C)cc3c(c1O)C(=O)c1c(C3=O)cccc1O)O)C(=O)c1c(C2=O)cccc1O InChI=1S/C30H18O8/c1-11-9-15-23(29(37)21-13(25(15)33)5-3-7-17(21)31)27(35)19(11)20-12(2)10-16-24(28(20)36)30(38)22-14(26(16)34)6-4-8-18(22)32/h3-10,31-32,35-36H,1-2H3 2-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dione 506.1 442728 CHEMBL516967 BXGC0042868 Triptexanthoside E C27H32O17 YUEAESDLJOJSCO-PDOXBQOUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)ccc4c3c(=O)c3c(o4)c(OC)c(cc3O)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O17/c1-38-11-5-9(30)14-18(33)15-10(41-25(14)24(11)39-2)4-3-8(29)23(15)44-27-22(37)20(35)17(32)13(43-27)7-40-26-21(36)19(34)16(31)12(6-28)42-26/h3-5,12-13,16-17,19-22,26-32,34-37H,6-7H2,1-2H3/t12-,13-,16-,17-,19+,20+,21-,22-,26-,27+/m1/s1 2,8-dihydroxy-5,6-dimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one 628.16 11802108 BXGC0042869 Xanthoplanine C21H25NO4 FGUCOPALAZXICJ-HNNXBMFYSA-O COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@@H]3[N+](CC2)(C)C)O InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1 (6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-9-ol 356.19 14262868 50209213 CHEMBL1180065 BXGC0042870 Piceatannol C14H12O4 CDRPUGZCRXZLFL-OWOJBTEDSA-N Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol 244.07 667639 DB08399 PIT 50045936 CHEMBL69863 BXGC0042871 (?)-alpha-Viniferin C42H30O9 KUTVNHOAKHJJFL-MHZVOPJQSA-N Oc1cc2c3c(c1)O[C@H]([C@@H]3c1cc(O)cc3c1[C@H](c1c4[C@H]2[C@H](Oc4cc(c1)O)c1ccc(cc1)O)[C@H](O3)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m0/s1 678.19 101821359 BXGC0042872 Raffinose C18H32O16 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 439242 RAF CHEMBL603717 BXGC0042873 loganic acid C16H24O10 JNNGEAWILNVFFD-OZFVSFPVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1 (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 376.14 158144 CHEMBL1079678 BXGC0042874 n.a C21H29NO2 VZEOMTUPOPCHIZ-RSOCUBRASA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@@H](NC2)C)C InChI=1S/C21H29NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,12,15-19,22,24H,3-6,10-11H2,1-2H3/t12-,15-,16+,17-,18+,19+,20-,21-/m0/s1 327.22 21573748 BXGC0042875 3beta,5-Dihydroxy-6-methyl-2,3-dihydro-4H-pyran-4-one C6H8O4 VOLMSPGWNYJHQQ-SCSAIBSYSA-N O[C@@H]1COC(=C(C1=O)O)C InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3/t4-/m1/s1 (3R)-3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one 144.04 98058914 BXGC0042876 (+)-Eudesmin C22H26O6 PEUUVVGQIVMSAW-RZTYQLBFSA-N COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1 (3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 386.17 73117 CHEMBL519099 BXGC0042877 n.a C20H15ClO5 HMNTVNBFGYYJPC-CEXWTWQISA-N Cl[C@@H]1[C@@H](O)c2c(O)cccc2C2([C@@H]1O)Oc1cccc3c1c(O2)ccc3 InChI=1S/C20H15ClO5/c21-17-18(23)16-11(6-3-7-12(16)22)20(19(17)24)25-13-8-1-4-10-5-2-9-14(26-20)15(10)13/h1-9,17-19,22-24H/t17-,18+,19-/m1/s1 370.06 51354126 BXGC0042878 denudatine C22H33NO2 OVXLNQAYPUEDSI-UQSSLJFWSA-N CCN1CC2(C)CCCC34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@H](CC1)C(=C)[C@H]2O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20?,21+,22?/m1/s1 343.25 161515 BXGC0042879 Oxalicumone D C18H18O9S ROHDJYQMXQAIJT-GDAOTKPNSA-N COC(=O)[C@]([C@H]1Sc2c(C1)c(=O)c1c(o2)cc(cc1O)C)(C[C@H](C(=O)O)O)O InChI=1S/C18H18O9S/c1-7-3-9(19)13-11(4-7)27-16-8(14(13)21)5-12(28-16)18(25,17(24)26-2)6-10(20)15(22)23/h3-4,10,12,19-20,25H,5-6H2,1-2H3,(H,22,23)/t10-,12+,18-/m1/s1 (2R,4S)-2,4-dihydroxy-4-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]-5-methoxy-5-oxopentanoic acid 410.07 90676612 CHEMBL3263077 BXGC0042880 naringenin glucuronide C21H20O11 BDCRTIDKZGEVEN-DNPGXZAYSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid 448.1 51136360 BXGC0042881 2-(4-Methoxyphenyl)-5-(1-propenyl)benzofuran C18H16O2 LCFUYKXYGSJBDG-ONEGZZNKSA-N C/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1)OC InChI=1S/C18H16O2/c1-3-4-13-5-10-17-15(11-13)12-18(20-17)14-6-8-16(19-2)9-7-14/h3-12H,1-2H3/b4-3+ 2-(4-methoxyphenyl)-5-[(E)-prop-1-enyl]-1-benzofuran 264.12 91991396 BXGC0042882 Martynoside A C31H40O15 WLWAYPFRKDSFCL-CNMJWYMJSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/ [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 652.24 5319292 CHEMBL503531 BXGC0042883 Dammarenediol-I C30H52O2 NLHQJXWYMZLQJY-AYHBXSNGSA-N CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m1/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 444.4 441675 BXGC0042884 provitamin C C6H10O7 VBUYCZFBVCCYFD-NUNKFHFFSA-N OC[C@@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m0/s1 (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid 194.04 102424 BXGC0042885 n.a C60H94O28 SILMXHKXFXVRML-SDCCRTCRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@ InChI=1S/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37( 1262.59 BXGC0042886 Shizukaol B C40H44O13 NCEFZVURTXZBJM-CLPLISGISA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C(=C/COC(=O)CCC(=O)OC1)/C)[C@@H]1[C@H]2C1)C)/C InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17- 732.28 56661508 CHEMBL1813267 BXGC0042887 Saccharumoside C C19H26O13 NIVUGFISTDXAKA-XLBSEFGXSA-N COC(=O)c1cc(ccc1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O13/c1-28-16(26)9-4-8(2-3-10(9)21)31-17-14(24)13(23)12(22)11(32-17)5-29-18-15(25)19(27,6-20)7-30-18/h2-4,11-15,17-18,20-25,27H,5-7H2,1H3/t11-,12-,13+,14-,15+,17-,18-,19-/m1/s1 methyl 5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoate 462.14 56834591 CHEMBL1923080 BXGC0042888 linoleyl alcohol C18H34O JXNPEDYJTDQORS-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCCCO InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6+,10-9+ (9E,12E)-octadeca-9,12-dien-1-ol 266.26 5462912 BXGC0042889 Aconitine C34H47NO11 XFSBVAOIAHNAPC-BRYKFIOKSA-N COC[C@@]12CN(CC)C3[C@]4(C2C(OC)C3[C@@]2(C3C4C[C@@](C3OC(=O)c3ccccc3)(C(C2O)OC)O)OC(=O)C)C(CC1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,3 645.31 44135351 BXGC0042890 Oxytrofalcatin E C20H19NO3 CNSGPWMIBHPHNU-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C(=O)n1cc(c2c1cccc2)O)C InChI=1S/C20H19NO3/c1-13(2)7-8-14-11-15(9-10-18(14)22)20(24)21-12-19(23)16-5-3-4-6-17(16)21/h3-7,9-12,22-23H,8H2,1-2H3 (3-hydroxyindol-1-yl)-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methanone 321.14 46850206 BXGC0042891 spinosin C28H32O15 VGGSULWDCMWZPO-ODEMIOGVSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 608.17 155692 BXGC0042892 Cycloaltilisin 6 C50H58O10 BHDBRCJCCXGBOF-GCFMLEDASA-N C/C(=C\Cc1c(CCC(=O)c2ccc(cc2O)O)cc(c(c1O)O)c1cc(O)c(c(c1CCC(=O)c1ccc(cc1O)O)C/C=C(/CCC=C(C)C)\C)O)/CCC=C(C)C InChI=1S/C50H58O10/c1-29(2)9-7-11-31(5)13-18-36-33(15-23-43(53)39-20-16-34(51)26-45(39)55)25-42(50(60)49(36)59)41-28-47(57)48(58)38(19-14-32(6)12-8-10-30(3)4)37(41)22-24-44(54)40-21-17-35(52)27-46(40)56/h9-10,13-14,16-17,20-21,25-28,51-52,55-60H,7-8,11-12 1-(2,4-dihydroxyphenyl)-3-[5-[2-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one 818.4 10190977 CHEMBL508746 BXGC0042893 7-Deacetyl-17-epinimolicinol C26H32O6 KBHQRXUIHKRZTP-GRSHXKAVSA-N O=C1C=C2[C@]3(C)[C@H](O)C[C@@H]4[C@]([C@H]3CC[C@]2([C@](O1)(O)c1ccoc1)C)(C)C=CC(=O)C4(C)C InChI=1S/C26H32O6/c1-22(2)17-12-20(28)25(5)16(23(17,3)9-7-19(22)27)6-10-24(4)18(25)13-21(29)32-26(24,30)15-8-11-31-14-15/h7-9,11,13-14,16-17,20,28,30H,6,10,12H2,1-5H3/t16-,17+,20-,23-,24-,25-,26+/m1/s1 440.22 52952113 CHEMBL1774407 BXGC0042894 n.a C46H80O2 VFSRKCNYYCXRGI-PQPWWJLRSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36-,37-,38-,39+,43-,44+,45-,46-/m1/s1 664.62 BXGC0042895 (22R,24S)-24-Methyl-22,25-epoxyfurosta-5-ene-3beta,20-diol 3-acetate C30H46O5 QVXASAQEUDEXHC-WSJLNHMVSA-N CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@@](C)(O)[C@@]2(O3)C[C@@H](C(O2)(C)C)C)C)C1)C InChI=1S/C30H46O5/c1-17-16-30(35-26(17,3)4)29(7,32)25-24(34-30)15-23-21-9-8-19-14-20(33-18(2)31)10-12-27(19,5)22(21)11-13-28(23,25)6/h8,17,20-25,32H,9-16H2,1-7H3/t17-,20-,21+,22-,23-,24-,25-,27-,28-,29+,30+/m0/s1 486.33 101007149 BXGC0042896 Peliolaroside C27H30O16 OTUCXMIQUNROBJ-AHHFARBASA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 610.15 78358515 BXGC0042897 n.a C21H22O6 GWVGVAPNTKLROZ-KRWDZBQOSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O InChI=1S/C21H22O6/c1-11(2)4-6-13-15(23)9-19-20(21(13)25)16(24)10-17(27-19)12-5-7-14(22)18(8-12)26-3/h4-5,7-9,17,22-23,25H,6,10H2,1-3H3/t17-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 370.14 38351420 CHEMBL3581358 BXGC0042898 n.a C21H23NO5 RHJBGPMDJNBXPF-UHFFFAOYSA-N COc1cc2C(=O)CCc3cc4OCOc4cc3N(CCc2cc1OC)C InChI=1S/C21H23NO5/c1-22-7-6-13-8-18(24-2)19(25-3)10-15(13)17(23)5-4-14-9-20-21(11-16(14)22)27-12-26-20/h8-11H,4-7,12H2,1-3H3 369.16 BXGC0042899 3-Methyl-2-furoic acid C6H6O3 BNYIQEFWGSXIKQ-UHFFFAOYSA-N OC(=O)c1occc1C InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8) 3-methylfuran-2-carboxylic acid 126.03 78127 BXGC0042900 Trigoneoside XIIa C45H74O18 LWXZBNGSFONONO-WYOQVTGSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15- 902.49 10724418 BXGC0042901 EUPACHLORIN C20H25ClO7 VCAKAFVZYNRGKS-WEVVVXLNSA-N C/C=C(/C(=O)OC1CC(O)(CCl)C2C(C3C1C(=C)C(=O)O3)(O)C(=CC2O)C)\C InChI=1S/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5+ [6-(chloromethyl)-6,7,9a-trihydroxy-9-methyl-3-methylidene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 412.13 5458217 CHEMBL2002967 BXGC0042902 Guaiacylglycerol C10H14O5 LSKFUSLVUZISST-UHFFFAOYSA-N OCC(C(c1ccc(c(c1)OC)O)O)O InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3 1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol 214.08 14579 CHEMBL1078124 BXGC0042903 n.a C45H74O19 SWCXVFJYVULKIS-WWUVJRSUSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-42-39(63-41-36(55)34(53)32(51)28(15-47)60-41)37(56)38(29(16-48)61-42)62-40-35(54)33(52)31(50)27(14-46)59-40/h18-42,46-56H,5-17H2,1-4H 918.48 44255147 CHEMBL1078705 BXGC0042904 n.a C34H48O11 FUVQKANWOVFRNH-GXOZCWAYSA-N CO[C@@H]1O[C@@H](C(=C1)[C@@H]1C[C@@H]2[C@]([C@@]1(C)C=O)(O2)[C@]1(C)[C@H](OC(=O)[C@@H](CC)C)[C@@H]2OC[C@]3([C@H]2[C@]2([C@@H]1[C@H](OC)O[C@@]2(O)C=C3)C)C)OC InChI=1S/C34H48O11/c1-10-17(2)26(36)43-25-22-23-29(3,16-41-22)11-12-33(37)31(23,5)24(28(40-9)45-33)32(25,6)34-20(44-34)14-19(30(34,4)15-35)18-13-21(38-7)42-27(18)39-8/h11-13,15,17,19-25,27-28,37H,10,14,16H2,1-9H3/t17-,19+,20-,21-,22-,23+,24+,25-,27+,28-,2 632.32 BXGC0042905 Chinensiolide E C37H42O13 GDSPNUSHQQYFSK-MCOQXLJUSA-N O=C(Cc1ccc(cc1)O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]3(C)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)Cc1ccc(cc1)O InChI=1S/C37H42O13/c1-18-24-12-13-37(3,45)25-16-26(19(2)30(25)33(24)50-35(18)44)47-36-34(49-29(41)15-21-6-10-23(39)11-7-21)32(43)31(42)27(48-36)17-46-28(40)14-20-4-8-22(38)9-5-20/h4-11,24-27,30-34,36,38-39,42-43,45H,1-2,12-17H2,3H3/t24-,25+,26-,27+,30-,31 [(2R,3S,4S,5R,6R)-6-[[(3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4-dihydroxy-5-[2-(4-hydroxyphenyl)acetyl]oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate 694.26 16091565 CHEMBL507663 BXGC0042906 n.a C32H18N4O2 KQRSGRCNDVKDRJ-XRNKAKCNSA-N O=C1c2ccccc2NC1=C1N=c2c(=C1C1=c3ccccc3=N/C/1=C\1/Nc3c(C1=O)cccc3)cccc2 InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,35-36H/b29-27+,30-28? 2-[3-[(2E)-2-(3-oxo-1H-indol-2-ylidene)indol-3-yl]indol-2-ylidene]-1H-indol-3-one 490.14 BXGC0042907 Mubenin C C53H86O22 RRLJLRDVMGQACV-RNOWZFLRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@H]4CO[C@H]([C@@H]([C@H]4O)O)OC4CCC5(C(C4(C)CO)CCC4(C5CC=C5C4(C)CCC4(C5CC(C)(C)CC4)C(=O)O)C)C)O[C@H]([C@@H]([C@H]3O)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H86O22/c1-23-32(56)38(62)42(75-45-41(65)37(61)34(58)27(72-45)20-68-43-40(64)36(60)33(57)26(19-54)71-43)46(70-23)73-28-21-69-44(39(63)35(28)59)74-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,47(66)67)17-15-51( 10-[(2S,3R,4R,5S)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b, 1074.56 11968775 BXGC0042908 n.a C14H16O3 UYEZJDNVWNIIKS-QMMMGPOBSA-N OC(=O)Cc1c(C)cc2c(c1C)C(=O)[C@H](C2)C InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/t8-/m0/s1 232.11 BXGC0042909 Chlorahololide D C38H44O11 WZKZSZYDBUUHLB-IBBKUXAASA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@@]1(O)COC(=O)/C(=C/C)/C)COC(=O)C)[C@@H]1[C@H]2C1)C)/C InChI=1S/C38H44O11/c1-8-15(2)32(42)48-14-37(45)24-11-23(24)35(5)25(37)12-22-20(13-47-17(4)39)34(44)49-38(22)26(35)10-19-18-9-21(18)36(6)28(19)29(38)27(30(40)31(36)41)16(3)33(43)46-7/h8,18,21,23-26,29,31,41,45H,9-14H2,1-7H3/b15-8+,27-16-/t18-,21-,23-,24+,2 676.29 44207635 CHEMBL2229596 BXGC0042910 (24E)-3-Oxo-Lanosta-8,24-Dien-26-Oic Acid C30H46O3 KDCSSVADTHDYGI-YAMUFALGSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,28-,29-,30+/m1/s1 (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid 454.34 21626063 CHEMBL490504 BXGC0042911 oridonin C20H28O6 SDHTXBWLVGWJFT-JICVRJLYSA-N C=C1C2CC[C@@H]3C(C1=O)([C@@H]2O)C1(O)OC[C@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11-,12-,13+,15+,16-,18-,19?,20?/m0/s1 364.19 317640 BXGC0042912 Isococculidine C18H23NO2 FWXCNFQLKQCXQP-UHFFFAOYSA-N COC1C=CC2C3(C1)N(CC2)CCc1c3cc(OC)cc1 InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3 2,12-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline 285.17 3488097 BXGC0042913 19-carboxylcalactinic acid methyl ester C30H42O11 UHSZFOAKRNIBED-PRCRPGCKSA-N COC(=O)[C@@]1(O)C[C@H](O[C@H]1O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C(=O)O)CC[C@]1([C@]3(O)CC[C@@H]1C1=CC(=O)OC1)C)C InChI=1S/C30H42O11/c1-15-12-29(36,25(35)38-3)26(40-15)41-22-11-17-4-5-20-19(28(17,24(33)34)13-21(22)31)6-8-27(2)18(7-9-30(20,27)37)16-10-23(32)39-14-16/h10,15,17-22,26,31,36-37H,4-9,11-14H2,1-3H3,(H,33,34)/t15-,17+,18-,19+,20-,21-,22-,26+,27-,28-,29+,30+/ (2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,14-dihydroxy-3-[(2S,3R,5R)-3-hydroxy-3-methoxycarbonyl-5-methyloxolan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid 578.27 11512592 CHEMBL504615 BXGC0042914 2-hydroxyvertixanthone C15H10O6 RHTSTEXCCXSDAD-UHFFFAOYSA-N COC(=O)c1c(O)ccc2c1c(=O)c1c(o2)cccc1O InChI=1S/C15H10O6/c1-20-15(19)12-8(17)5-6-10-13(12)14(18)11-7(16)3-2-4-9(11)21-10/h2-6,16-17H,1H3 methyl 2,8-dihydroxy-9-oxoxanthene-1-carboxylate 286.05 14309394 BXGC0042915 gymnasterkoreayne F C17H22O2 UOQDNDFAPLNEJQ-RZTJKQGCSA-N O[C@H](C#CC#C/C=C/CO)/C=C\CCCCCC=C InChI=1S/C17H22O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h2,10-11,13-14,17-19H,1,3-6,8,16H2/b13-10+,14-11-/t17-/m0/s1 (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol 258.16 10355169 CHEMBL465856 BXGC0042916 communin A C23H18O3 ZPNXTAJKEFNJMW-GMGKOPGTSA-N Oc1cc(/C=C\c2ccccc2)c2c(c1)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C23H18O3/c24-19-13-18(12-11-16-7-3-1-4-8-16)23-20(25)15-21(26-22(23)14-19)17-9-5-2-6-10-17/h1-14,21,24H,15H2/b12-11-/t21-/m0/s1 342.13 44233686 CHEMBL554121 BXGC0042917 3-[4-(beta-D-Glucopyranosyloxy)phenyl]propionic acid C15H20O8 CTBTYMWZDWFXTH-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CCC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-2,4-5,10,12-16,19-21H,3,6-7H2,(H,17,18)/t10-,12-,13+,14-,15-/m1/s1 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid 328.12 101928034 BXGC0042918 Quercitrin 2''-O-Gallate C28H24O15 KTTNFIOZYNBKEY-YIOJSCHVSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28-/m0/s1 [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate 600.11 10031482 50004201 CHEMBL3236511 BXGC0042919 n.a C23H26N2O4 ZLCULOWUOXBAJE-DCHMLSIZSA-O CO/C=C(\[C@H]1Cc2n(C[C@H]1CC)ccc1=c3c(=[NH+]c21)cccc3OC)/C(=O)OC InChI=1S/C23H26N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-10,13-14,16H,5,11-12H2,1-4H3/p+1/b17-13+/t14-,16+/m1/s1 methyl (E)-2-[(2S,3S)-3-ethyl-8-methoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate 395.2 10741318 BXGC0042920 neolinustatin C17H29NO11 WOSYVGNDRYBQCQ-BARGLTKPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@](C#N)(CC)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H29NO11/c1-3-17(2,6-18)29-16-14(25)12(23)10(21)8(28-16)5-26-15-13(24)11(22)9(20)7(4-19)27-15/h7-16,19-25H,3-5H2,1-2H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-/m1/s1 (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybutanenitrile 423.17 119533 BXGC0042921 loganin C17H26O10 AMBQHHVBBHTQBF-UOUCRYGSSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 390.15 87691 CHEMBL1081584 BXGC0042922 n.a C29H36O15 FNMHEHXNBNCPCI-REDVTNNYSA-N O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1 624.21 BXGC0042923 EVONINE C36H43NO17 IMIAGCONYJPMDY-RYQZUCOZSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H](C(=O)[C@H]1OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15?,16?,23-,26+,27-,28-,2 761.25 44583776 CHEMBL449845 BXGC0042924 betulin-3-caffeate C39H56O5 VOQSZICWRNPAMF-IUGYEWCASA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=C)C InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 604.41 10153267 CHEMBL502663 BXGC0042925 n.a C15H19Br3O3 PRWLVULCYHQOAW-LAVCKTHVSA-N CC[C@@H]([C@@H]1CC[C@]2(O1)O[C@H]1[C@@H]([C@H]2Br)O[C@H](C1)[C@@H](C#C)Br)Br InChI=1S/C15H19Br3O3/c1-3-8(16)10-5-6-15(20-10)14(18)13-12(21-15)7-11(19-13)9(17)4-2/h2,8-14H,3,5-7H2,1H3/t8-,9+,10-,11+,12+,13-,14+,15-/m0/s1 483.89 BXGC0042926 claulansine F C19H17NO3 QBWFLAHUWCLAKK-UHFFFAOYSA-N O=Cc1cc2c(c3c1OC(C)(C)C=C3)[nH]c1c2cc(OC)cc1 InChI=1S/C19H17NO3/c1-19(2)7-6-13-17-15(8-11(10-21)18(13)23-19)14-9-12(22-3)4-5-16(14)20-17/h4-10,20H,1-3H3 8-methoxy-3,3-dimethyl-11H-pyrano[3,2-a]carbazole-5-carbaldehyde 307.12 57409550 CHEMBL2035835 BXGC0042927 2H-Indeno[1,2-b]furan-2-one, 3,3a,4,5,6,7,8,8b-octahydro-8,8-dimethyl C13H18O2 AFUVERHXBGWDBX-UHFFFAOYSA-N O=C1CC2C(O1)C1=C(C2)CCCC1(C)C InChI=1S/C13H18O2/c1-13(2)5-3-4-8-6-9-7-10(14)15-12(9)11(8)13/h9,12H,3-7H2,1-2H3 8,8-dimethyl-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-2-one 206.13 605626 BXGC0042928 mecambridine C22H25NO6 RJZGHQFMKACAHM-INIZCTEOSA-N COc1cc2CN3CCc4c([C@@H]3Cc2c(c1OC)CO)c(OC)c1c(c4)OCO1 InChI=1S/C22H25NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-7,16,24H,4-5,8-11H2,1-3H3/t16-/m0/s1 399.17 161692 BXGC0042929 Microulin B C34H38O10 LATWSCWLBNDHMY-RXVPQZJWSA-N COc1ccc(cc1)C(=O)OC1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C InChI=1S/C34H38O10/c1-30(2)22-15-23(35)33(5)21(11-13-31(3)26(19-12-14-40-17-19)42-29(38)27-34(31,33)44-27)32(22,4)24(16-25(36)43-30)41-28(37)18-7-9-20(39-6)10-8-18/h7-10,12,14,17,21-22,24,26-27H,11,13,15-16H2,1-6H3/t21-,22+,24?,26+,27-,31+,32-,33+,34-/m1/ 606.25 101709115 BXGC0042930 procumbenoside A C31H32O15 HBUCXSOGVZJQHH-RMTLSDLPSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 InChI=1S/C31H32O15/c1-38-19-6-14-15(7-20(19)39-2)26(16-8-40-28(36)23(16)22(14)13-3-4-18-21(5-13)44-12-43-18)45-30-27(31(37,10-32)11-42-30)46-29-25(35)24(34)17(33)9-41-29/h3-7,17,24-25,27,29-30,32-35,37H,8-12H2,1-2H3/t17-,24-,25+,27+,29-,30+,31-/m1/s1 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one 644.17 10484309 CHEMBL508105 BXGC0042931 (1aS,4E,8E,10aR,13aR,14aS)-4,8,14a-trimethyl-11-methylene-1a,3,6,7,10,10a,11,13a,14,14a-decahydrooxireno[12,13]cyclotetradeca[1,2-b]furan-12(2H)-one C20H28O3 YOAADYNXXZGBQN-JHGRZQMTSA-N C/C/1=C\C[C@H]2[C@H](OC(=O)C2=C)C[C@]2([C@H](CC/C(=C/CC1)/C)O2)C InChI=1S/C20H28O3/c1-13-6-5-7-14(2)9-11-18-20(4,23-18)12-17-16(10-8-13)15(3)19(21)22-17/h7-8,16-18H,3,5-6,9-12H2,1-2,4H3/b13-8+,14-7+/t16-,17-,18+,20+/m1/s1 316.2 643720 BXGC0042932 Ostruthin C19H22O3 INBMTJJPUABOQJ-UHFFFAOYSA-N CC(=CCc1cc2ccc(=O)oc2cc1O)CCC=C(C)C InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3 6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxychromen-2-one 298.16 5357655 BXGC0042933 (3S)-3-Dichloromethyl-N-methyl-N-[(1S,3S)-1-(2-thiazolyl)-3-(dichloromethyl)butyl]butanamide C14H20Cl4N2OS JRFXZSKOZMIYDX-GUBZILKMSA-N C[C@H](C(Cl)Cl)C[C@H](N(C(=O)C[C@@H](C(Cl)Cl)C)C)c1nccs1 InChI=1S/C14H20Cl4N2OS/c1-8(12(15)16)6-10(14-19-4-5-22-14)20(3)11(21)7-9(2)13(17)18/h4-5,8-10,12-13H,6-7H2,1-3H3/t8-,9-,10-/m0/s1 (3S)-4,4-dichloro-N-[(1S,3S)-4,4-dichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]-N,3-dimethylbutanamide 404.01 101657552 BXGC0042934 n.a C17H24O6 TVXMVPIXPQJTJQ-VJZJJMADSA-N CC(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H]([C@H]2O)C(=C)C(=O)O1)C)O InChI=1S/C17H24O6/c1-7-5-10-13(8(2)16(21)23-10)15(20)17(4)12(19)6-11(14(7)17)22-9(3)18/h7,10-15,19-20H,2,5-6H2,1,3-4H3/t7-,10+,11+,12-,13-,14-,15-,17-/m1/s1 324.16 BXGC0042935 3-P-O-Coumaroyl-1,3',6'-O-Triacetyl Sucrose C27H34O16 MTCNFFCDPXLWCX-HBDYSYHISA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O InChI=1S/C27H34O16/c1-13(29)37-11-19-21(34)24(39-15(3)31)23(36)26(40-19)43-27(12-38-14(2)30)25(22(35)18(10-28)42-27)41-20(33)9-6-16-4-7-17(32)8-5-16/h4-9,18-19,21-26,28,32,34-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23-,24+,25+,26-,27+/m1/s1 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 614.18 21629983 CHEMBL3262774 BXGC0042936 (1R,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid C16H18O9 CWVRJTMFETXNAD-BBDSCLQGSA-N O=C(O[C@@H]1C[C@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14+,16+/m0/s1 (1R,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 7067335 BXGC0042937 n.a C27H30O16 OTUCXMIQUNROBJ-MLTFBZEJSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15-,17+,18+,20-,21+,22-,23-,26-,27+/m1/s1 610.15 BXGC0042938 docosyl ferulate C32H54O4 USNYNNITUQSEEV-SHHOIMCASA-N CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C32H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(34)26-24-29-23-25-30(33)31(28-29)35-2/h23-26,28,33H,3-22,27H2,1-2H3/b26-24+ docosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 502.4 14238616 BXGC0042939 n.a C22H21NO5 GKBDCSXIKLSKMH-INIZCTEOSA-N OC[C@H]1c2c(ccc(c2OC)OC)c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C22H21NO5/c1-23-16(10-24)20-13(6-7-17(25-2)22(20)26-3)14-5-4-12-8-18-19(28-11-27-18)9-15(12)21(14)23/h4-9,16,24H,10-11H2,1-3H3/t16-/m0/s1 379.14 BXGC0042940 n.a C24H34O8 JAOUGVQHSBJSPJ-BNTICVSBSA-N CC(=O)O[C@H]1/C=C\2/C[C@@](C)([C@H](C[C@@H]2O)OC(=O)C)C(=O)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)O)C)O InChI=1S/C24H34O8/c1-11-16(27)8-15-18(31-12(2)25)7-14-10-24(6,19(9-17(14)28)32-13(3)26)22(30)21(29)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7-/t15-,16-,17-,18-,19-,21+,24-/m0/s1 450.23 BXGC0042941 gingerglycolipidA C33H56O14 MPSGDHOYFIUPSO-WRGVLKTPSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C33H56O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-/t22-,23+,24+,26+,27-,28-,29-, [(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 676.37 90470093 BXGC0042942 n.a C48H42O14 BMSYJDJSHHZEPU-NYOXRJIESA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)[C@H](c1ccc(cc1)O)[C@@H]1[C@@H]2[C@H](c2ccc(cc2)O)c2c(O)cc(cc2[C@@H]2c3c1cc(O)cc3O[C@H]2c1ccc(cc1)O)O InChI=1S/C48H42O14/c49-18-33-43(57)45(59)46(60)48(62-33)42-31(56)17-29-39-34(19-1-7-22(50)8-2-19)36-27(13-25(53)15-30(36)55)41-37-28(38(39)35(40(29)44(42)58)20-3-9-23(51)10-4-20)14-26(54)16-32(37)61-47(41)21-5-11-24(52)12-6-21/h1-17,33-35,38-39,41,43,45-6 842.26 BXGC0042943 2,4,7-trimethoxy-9,10-dihydrophenanthrene C17H18O3 GKXBCRATDFSQOD-UHFFFAOYSA-N COc1ccc2c(c1)CCc1c2c(OC)cc(c1)OC InChI=1S/C17H18O3/c1-18-13-6-7-15-11(8-13)4-5-12-9-14(19-2)10-16(20-3)17(12)15/h6-10H,4-5H2,1-3H3 2,4,7-trimethoxy-9,10-dihydrophenanthrene 270.13 15693459 BXGC0042944 Selaginellin C34H24O5 SJSFYXIEVFIZJC-UHFFFAOYSA-N OCc1ccc(c(c1C#Cc1ccc(cc1)O)C(=C1C=CC(=O)C=C1)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one 512.16 16664188 50060922 CHEMBL3394769 BXGC0042945 Ixerisoside D C21H28O8 NFPFDUCKBQMYPB-KBPZUBEWSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]3[C@H](C2=C)CCC3=C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O8/c1-8-4-5-11-9(2)13(6-12-10(3)20(26)29-19(12)15(8)11)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13+,14+,15-,16+,17-,18+,19-,21+/m0/s1 (3aS,5R,6aR,9aR,9bS)-3,6,9-trimethylidene-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 408.18 101589321 BXGC0042946 Methylhonokiol C19H20O2 OQFHJKZVOALSPV-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)OC)O InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3 2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol 280.15 155160 50295926 CHEMBL89700 BXGC0042947 Gibberellin A9 C19H24O4 MHVYWTXXZIFXDT-MMZROTCTSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CCCC2(C)C(=O)O3 InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17?,18+,19-/m1/s1 316.17 443456 BXGC0042948 n.a C17H18O5 IHBGVXPGDZCHRJ-UHFFFAOYSA-N CC(=CCC(c1c(O)c(O)c2c(c1O)C(=O)C=CC2=O)C)C InChI=1S/C17H18O5/c1-8(2)4-5-9(3)12-15(20)13-10(18)6-7-11(19)14(13)17(22)16(12)21/h4,6-7,9,20-22H,5H2,1-3H3 5,6,8-trihydroxy-7-(5-methylhex-4-en-2-yl)naphthalene-1,4-dione 302.12 BXGC0042949 Butyl 2-methylbutyrate C9H18O2 OTKQNSSMCDLVQV-UHFFFAOYSA-N CCCCOC(=O)C(CC)C InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3 butyl 2-methylbutanoate 158.13 61812 CHEMBL3186269 BXGC0042950 n.a C27H44O6S SCBMJCFFGQWLJL-ASEFAEEDSA-M CC(CC(=O)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])O)C)C InChI=1S/C27H44O6S/c1-16(2)12-18(28)13-17(3)21-6-7-22-20-15-25(29)24-14-19(33-34(30,31)32)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,16-17,19-22,24-25,29H,6-8,10-15H2,1-5H3,(H,30,31,32)/p-1/t17-,19+,20+,21-,22+,24-,25+,26-,27-/m1/s1 495.28 BXGC0042951 n.a C22H36N2 MDZRHDNUSKCTSP-AWHJNORDSA-N N[C@@H]1CC[C@@]2(C(=CC[C@H]3[C@@H]2CC[C@]24[C@@H]3CC[C@@H]4[C@H](N(C2)C)C)C1)C InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23)8-10-21(15,2)19(17)9-11-22(18,20)13-24(14)3/h4,14,16-20H,5-13,23H2,1-3H3/t14-,16-,17+,18-,19+,20-,21-,22+/m1/s1 328.29 BXGC0042952 Calenduloside G6'-O-Methyl Ester C43H68O14 LZWQMJKDWBMYDJ-BYKOXTSZSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)OC)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)/t22-,2 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen 808.46 16220256 CHEMBL501609 BXGC0042953 n.a C32H32O8 OFXNQLFWWFUNRK-ZTDVKWNISA-N COc1cc(OC)c2c(c1)c(c1ccc3c(c1O)c(O)c1c(c3)C[C@@](CC1=O)(C)O)c1c(c2O)[C@@H](C)O[C@H](C1)C InChI=1S/C32H32O8/c1-14-8-20-24(15(2)40-14)30(35)28-21(10-18(38-4)11-23(28)39-5)27(20)19-7-6-16-9-17-12-32(3,37)13-22(33)25(17)31(36)26(16)29(19)34/h6-7,9-11,14-15,34-37H,8,12-13H2,1-5H3/t14-,15+,32+/m0/s1 544.21 BXGC0042954 n.a C19H24O6 NMLGOWUQMSVVMQ-LBUOKJBQSA-N OCC(=C)C(=O)OC/C/1=C/CC/C(=C\[C@@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/C InChI=1S/C19H24O6/c1-11-5-4-6-14(10-24-18(22)12(2)9-20)8-16-17(15(21)7-11)13(3)19(23)25-16/h6-7,15-17,20-21H,2-5,8-10H2,1H3/b11-7-,14-6+/t15-,16-,17-/m0/s1 348.16 BXGC0042955 n.a C21H26O6 KBIHHHDCLJQNHG-MHIIDSGVSA-N COc1cc(ccc1O)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12-,20-,21-/m1/s1 374.17 BXGC0042956 Isobavachalcone C20H20O4 DUWPGRAKHMEPCM-UHFFFAOYSA-N CC(=CCc1c(O)ccc(c1O)C(=O)C=Cc1ccc(cc1)O)C InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3 1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 324.14 193568 BXGC0042957 Santenone C9H14O BDRPBIDNZZQJOI-UHFFFAOYSA-N O=C1CC2C(C1(C)CC2)C InChI=1S/C9H14O/c1-6-7-3-4-9(6,2)8(10)5-7/h6-7H,3-5H2,1-2H3 4,7-dimethylbicyclo[2.2.1]heptan-3-one 138.1 5321106 BXGC0042958 acemannan C66H101NO49 XOYXESIZZFUVRD-UVSAJTFZSA-M OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@H]([C@H]2OC(=O)C)O)OC)[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)C)O[C@H]1O[C@H](C(=O)O)[C@H]( InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)1 (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6R)-6-[(2R,3S,4R,5S,6R)-5-acetamido-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6S)-4-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]ox 1690.54 72041 BXGC0042959 n.a C24H24O13 UAMQTTPOILAAME-VAEJZQPFSA-N OC[C@H]1O[C@@H](O[C@@H](C(=O)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H24O13/c1-9(34-24-22(32)21(31)20(30)18(8-25)37-24)23(33)35-11-5-14(28)19-15(29)7-16(36-17(19)6-11)10-2-3-12(26)13(27)4-10/h2-7,9,18,20-22,24-28,30-32H,8H2,1H3/t9-,18-,20-,21+,22-,24-/m1/s1 520.12 BXGC0042960 1,10:2,3-diepoxy-6,8-dihydroxy-11-vinylgermacr-4-ene 12,14-di-gamma-lactone C15H14O6 JRZGAAFGODYEEA-UHFFFAOYSA-N O=C1OC2C=C1C1OC1C1OC1(CC1C2C(=C)C(=O)O1)C InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3 290.08 5140086 94064 CHEMBL1978882 BXGC0042961 Inophyllolide chromanol C25H24O5 BXENDTPSKAICGV-UHFFFAOYSA-N CC1Oc2c3C=CC(Oc3c3c(c2C(C1C)O)oc(=O)cc3c1ccccc1)(C)C InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3 404.16 15223670 CHEMBL192847 BXGC0042962 solasodine C27H43NO2 KWVISVAMQJWJSZ-WUBAUXGGSA-N C[C@@H]1CCC2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27?/m1/s1 413.33 31342 BXGC0042963 3,5-O-Dimethylpinosylvin C16H16O2 BIYGTLDPTJMNET-CMDGGOBGSA-N COc1cc(/C=C/c2ccccc2)cc(c1)OC InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+ 1,3-dimethoxy-5-[(E)-2-phenylethenyl]benzene 240.12 5316874 50394654 CHEMBL188181 BXGC0042964 stearyl glucoside C24H48O6 UFSKIYBOKFBSOA-MLYSRARTSA-N CCCCCCCCCCCCCCCCCCOC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24-23(28)22(27)21(26)20(19-25)30-24/h20-28H,2-19H2,1H3/t20-,21-,22+,23-,24?/m1/s1 (2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol 432.35 18604805 BXGC0042965 robinetinidol-(4alpha,8)-gallocatechin C30H26O13 KQBOEJCDGYYZJZ-ITCYIJQVSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O13/c31-12-1-2-13-22(7-12)42-29(11-5-19(36)26(40)20(37)6-11)27(41)23(13)24-16(33)9-15(32)14-8-21(38)28(43-30(14)24)10-3-17(34)25(39)18(35)4-10/h1-7,9,21,23,27-29,31-41H,8H2/t21-,23-,27-,28+,29+/m0/s1 (2R,3S)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 594.14 70697956 BXGC0042966 Scroside D C20H30O13 FKUWQWJFTAWUKB-KOIGGHRSSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C20H30O13/c21-6-11-13(25)15(27)16(28)20(32-11)33-18-14(26)12(7-22)31-19(17(18)29)30-4-3-8-1-2-9(23)10(24)5-8/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15+,16-,17-,18+,19-,20+/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 478.17 10073778 BXGC0042967 Linoleyl acetate C20H36O2 KFXARGMQYWECBV-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCCOC(=O)C InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h7-8,10-11H,3-6,9,12-19H2,1-2H3 octadeca-9,12-dienyl acetate 308.27 44134803 BXGC0042968 Lespeflorin B2 C25H28O5 ITVZAHAQSAAKJV-BJKOFHAPSA-N CC(=CCc1c2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2cc(c1O)CC=C(C)C)O)C InChI=1S/C25H28O5/c1-14(2)5-7-17-13-20-22(28)23(29)24(16-8-10-18(26)11-9-16)30-25(20)19(21(17)27)12-6-15(3)4/h5-6,8-11,13,23-24,26-27,29H,7,12H2,1-4H3/t23-,24+/m0/s1 (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 408.19 23958195 CHEMBL564362 BXGC0042969 n.a C18H26O4 DZYFVCXNJAYEPO-CIRFHOKZSA-N CO[C@H]1CCC(=C)[C@H]2[C@@H](CC(=O)C1=C)[C@@](C2)(C)COC(=O)C InChI=1S/C18H26O4/c1-11-6-7-17(21-5)12(2)16(20)8-15-14(11)9-18(15,4)10-22-13(3)19/h14-15,17H,1-2,6-10H2,3-5H3/t14-,15+,17-,18+/m0/s1 306.18 BXGC0042970 Dihydroalantolactone C15H22O2 UHXFRFWUSTUALX-CTFUPSTPSA-N C[C@@H]1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9-11,13H,4-6,8H2,1-3H3/t9-,10-,11+,13+,15+/m0/s1 (3S,3aR,5S,8aR,9aR)-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 234.16 10633476 CHEMBL2332654 BXGC0042971 4-Gingerol C15H22O4 GDRKZARFCIYVCI-UHFFFAOYSA-N CCCC(CC(=O)CCc1ccc(c(c1)OC)O)O InChI=1S/C15H22O4/c1-3-4-12(16)10-13(17)7-5-11-6-8-14(18)15(9-11)19-2/h6,8-9,12,16,18H,3-5,7,10H2,1-2H3 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)octan-3-one 266.15 5317596 50210051 CHEMBL3883439 BXGC0042972 Santalene (minor) C15H24 PGBNIHXXFQBCPU-ZNMIVQPWSA-N CC(=CCC[C@]1(C)[C@@H]2CC[C@H](C1=C)C2)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15-/m0/s1 (1S,3R,4R)-3-methyl-2-methylidene-3-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane 204.19 6431197 BXGC0042973 Gemichalcones C C30H28O9 OFKHJNZDWNKYOY-DBLNWHOKSA-N COc1cc(/C=C/C(=O)OC/C(=C\Cc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(cc2O)O)/C)ccc1O InChI=1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3- [(Z)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 532.17 10626094 CHEMBL499860 BXGC0042974 N-butylbenzenesulfonamide C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N CCCCNS(=O)(=O)c1ccccc1 InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 N-butylbenzenesulfonamide 213.08 19241 NBB CHEMBL479880 BXGC0042975 Isobutyl propionate C7H14O2 FZXRXKLUIMKDEL-UHFFFAOYSA-N CCC(=O)OCC(C)C InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3 2-methylpropyl propanoate 130.1 10895 BXGC0042976 Delvestine C32H46N2O8 OBUKQHHVZPXAPY-IUQDZDMUSA-N CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42[C@@H]([C@@]1(O)[C@@]1(OC)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)O)COC(=O)c1ccccc1N InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(36)17-9-7-8-10-20(17)33)12-11-22(35)31-19-13-18-21(38-2)14-30(41-5,23(19)24(18)39-3)32(37,28(31)34)26(40-4)25(29)31/h7-10,18-19,21-26,28,35,37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28+,29+,30-,31+, 586.33 101662591 BXGC0042977 2-ethylhexyl nonyl sulfite C17H36O3S RLPZSBCGYLETMW-UHFFFAOYSA-N CCCCCCCCCOS(=O)OCC(CCCC)CC InChI=1S/C17H36O3S/c1-4-7-9-10-11-12-13-15-19-21(18)20-16-17(6-3)14-8-5-2/h17H,4-16H2,1-3H3 2-ethylhexyl nonyl sulfite 320.24 6420774 BXGC0042978 artemisinin B C15H22O4 PVBSTLWHHZPUSK-JDRMZHCHSA-N C[C@@H]1CC[C@H]([C@@]2([C@H]1CC=C([C@H]2O)C)O)C(=C)C(=O)O InChI=1S/C15H22O4/c1-8-4-7-12(10(3)14(17)18)15(19)11(8)6-5-9(2)13(15)16/h5,8,11-13,16,19H,3-4,6-7H2,1-2H3,(H,17,18)/t8-,11+,12+,13-,15-/m1/s1 2-[(1S,4R,4aS,8R,8aR)-8,8a-dihydroxy-4,7-dimethyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid 266.15 126891 BXGC0042979 asimilobine C17H17NO2 NBDNEUOVIJYCGZ-CYBMUJFWSA-N COc1c(O)cc2c3c1c1ccccc1C[C@H]3NCC2 InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1 (6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol 267.13 160875 50241809 CHEMBL469423 BXGC0042980 Selaginellin M C35H26O5 LPEPBNUNFHGLSZ-UHFFFAOYSA-N COc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1c(C#Cc2ccc(cc2)O)c(CO)ccc1c1ccc(cc1)O InChI=1S/C35H26O5/c1-40-31-18-9-26(10-19-31)34(25-7-16-30(39)17-8-25)35-32(24-5-14-29(38)15-6-24)21-11-27(22-36)33(35)20-4-23-2-12-28(37)13-3-23/h2-3,5-19,21,36-38H,22H2,1H3 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one 526.18 71575995 50060921 CHEMBL3394770 BXGC0042981 Rhodiolatuntoside C21H20O11 PCIFIRKCZSRGAZ-JOEVVYSCSA-N C[C@@H]1O[C@@H](Oc2ccc(cc2)c2oc3c(O)c(O)cc(c3c(=O)c2O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-9-4-2-8(3-5-9)19-17(28)15(26)12-10(22)6-11(23)14(25)20(12)32-19/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/m0/s1 3,5,7,8-tetrahydroxy-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one 448.1 5320977 BXGC0042982 heteroclitin D C27H30O8 CGWKMZYZZCWGCK-ZPGRFMLYSA-N C/C=C(\C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(=C(C(=O)C32c2c1cc1OCOc1c2OC3)OC)OC)/C InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27?/m1/s1 482.19 49770117 BXGC0042983 kleinioxanthrone-3 C31H42O5 KLZLSRCDCWZALP-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC1c2cccc(c2C(=O)c2c1cc(C)cc2O)O InChI=1S/C31H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27(34)36-31-23-17-16-18-25(32)28(23)30(35)29-24(31)20-22(2)21-26(29)33/h16-18,20-21,31-33H,3-15,19H2,1-2H3 (4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) hexadecanoate 494.3 5318818 BXGC0042984 n.a C31H28O7 AFFRKMGFRRPLSD-ZEQRLZLVSA-N COc1cc(O)c(c(c1C)O)[C@@H](c1c(O)c(C)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)c1ccccc1 InChI=1S/C31H28O7/c1-16-22(37-3)14-20(32)25(28(16)34)24(19-12-8-5-9-13-19)27-29(35)17(2)31-26(30(27)36)21(33)15-23(38-31)18-10-6-4-7-11-18/h4-14,23-24,32,34-36H,15H2,1-3H3/t23-,24-/m0/s1 512.18 BXGC0042985 3-Hydroxy-3,4-seco-4,20,23,29-tetradehydrolupane C30H50O HKLJZPMEKAIBDJ-NTSWJMCSSA-N OCCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C)C)C(=C)C InChI=1S/C30H50O/c1-20(2)22-12-15-27(5)17-18-29(7)24(26(22)27)10-11-25-28(6,14-9-19-31)23(21(3)4)13-16-30(25,29)8/h22-26,31H,1,3,9-19H2,2,4-8H3/t22-,23-,24+,25+,26+,27+,28-,29+,30+/m0/s1 3-[(3S,4S,5R,8R,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-ol 426.39 21578964 BXGC0042986 8(17),13-Labdadien-15,16-olide C20H30O2 RUXYUBRFOACSMM-ABSDTBQOSA-N O=C1OCC(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O2/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15-12-18(21)22-13-15/h12,16-17H,1,5-11,13H2,2-4H3/t16-,17-,20+/m0/s1 3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 302.22 24741370 CHEMBL4173021 BXGC0042987 artemisic acid C15H22O2 PLQMEXSCSAIXGB-SAXRGWBVSA-N CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(=C)C(=O)O InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/t10-,12+,13+,14+/m1/s1 2-[(1R,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid 234.16 10922465 CHEMBL457385 BXGC0042988 n.a C28H34O9 YWQLMKNFNDFXOQ-QKHVDKSASA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](O)OC(=O)C1(C)C InChI=1S/C28H34O9/c1-7-26(5)14-17(36-21(30)16-11-9-8-10-12-16)20-27(6)18(25(3,4)23(32)37-24(27)33)13-19(35-15(2)29)28(20,34)22(26)31/h7-12,17-20,24,33-34H,1,13-14H2,2-6H3/t17-,18+,19-,20-,24+,26+,27+,28+/m1/s1 514.22 BXGC0042989 threonic acid C4H8O5 JPIJQSOTBSSVTP-STHAYSLISA-N OC[C@@H]([C@H](C(=O)O)O)O InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1 (2R,3S)-2,3,4-trihydroxybutanoic acid 136.04 5460407 LTH 50392477 CHEMBL2152047 BXGC0042990 Homolycorine C18H21NO4 WXZAKVLYZHWSNF-KBRIMQKVSA-N COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)OC(=O)c2cc1OC InChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-/m1/s1 (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one 315.15 160473 CHEMBL1221973 BXGC0042991 n.a C20H30O3 TVQUTWKTAGAOMA-KENNEREKSA-N OC(=O)[C@]1(C)CCC[C@]2([C@@H]1CC[C@]13C2=CC[C@H](C1)[C@](C3)(C)O)C InChI=1S/C20H30O3/c1-17-8-4-9-18(2,16(21)22)14(17)7-10-20-11-13(5-6-15(17)20)19(3,23)12-20/h6,13-14,23H,4-5,7-12H2,1-3H3,(H,21,22)/t13-,14+,17+,18-,19-,20+/m1/s1 318.22 BXGC0042992 n.a C7H10O2 KEMNREONCYDNAX-PBXRRBTRSA-N O[C@H]1CC[C@@H]2C[C@H]1C2=O InChI=1S/C7H10O2/c8-6-2-1-4-3-5(6)7(4)9/h4-6,8H,1-3H2/t4-,5-,6+/m1/s1 126.07 BXGC0042993 Ophiopogon B C50H80O23 JUXWAOHYWLEDTD-VTCCLRSNSA-N OC[C@H]1O[C@@H](OC2CCC3(C(=CCC4C3CCC3([C@@]4(O)CC4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C50H80O23/c1-20-8-13-49(65-18-20)22(3)50(63)30(73-49)15-48(62)26-7-6-23-14-24(9-11-46(23,4)25(26)10-12-47(48,50)5)67-45-41(72-43-37(60)34(57)31(54)21(2)66-43)40(71-42-36(59)32(55)27(53)19-64-42)39(29(17-52)69-45)70-44-38(61)35(58)33(56)28(16-51)6 1048.51 11968812 BXGC0042994 brassicasterol C28H46O OILXMJHPFNGGTO-ZAUYPBDWSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 398.35 5281327 BXGC0042995 A12073 C25H24O12 UFCLZKMFXSILNL-JFZVQIRRSA-N O=C(O[C@@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25-/m1/s1 516.13 118710978 CHEMBL3325469 BXGC0042996 n.a C33H40O15 COHHGQPQHHUMDG-YEBQNUQSSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-24(39)30(28(46-29(17)21)15-6-8-16(43-4)9-7-15)47-33-31(26(41)22(37)14(3)44-33)48-32-27(42)25(40)23(38)20(12-34)45-32/h5-9,11,14,20,22-23,25-27,31-38,40-42H,10,12H2,1-4H3/t14-,20-,22-,23-,25+,26+,27-,31- 676.24 BXGC0042997 n.a C25H36O5 QTZULONSECXBEU-CJAVWFLOSA-N C/C=C(\C(=O)O[C@@H]1CC[C@H]2[C@]([C@H]1C)(C)C[C@@H](C(=O)[C@@H]2OC(=O)/C(=C\C)/C)C(=C)C)/C InChI=1S/C25H36O5/c1-9-15(5)23(27)29-20-12-11-19-22(30-24(28)16(6)10-2)21(26)18(14(3)4)13-25(19,8)17(20)7/h9-10,17-20,22H,3,11-13H2,1-2,4-8H3/b15-9-,16-10-/t17-,18+,19+,20+,22+,25+/m0/s1 416.26 BXGC0042998 Darendroside B C21H32O12 MMRYSDPTALIPSP-MGXJDOAZSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H32O12/c1-9-14(24)16(26)17(27)21(31-9)33-19-15(25)13(8-22)32-20(18(19)28)30-6-5-10-3-4-12(29-2)11(23)7-10/h3-4,7,9,13-28H,5-6,8H2,1-2H3/t9-,13+,14-,15+,16+,17+,18+,19-,20+,21-/m0/s1 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol 476.19 21668724 CHEMBL462940 BXGC0042999 4-Cholesten 3-One C27H44O NYOXRYYXRWJDKP-GYKMGIIDSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 384.34 91477 K2B 92505 CHEMBL63243 BXGC0043000 threo-Guaiacylglycerol C10H14O5 LSKFUSLVUZISST-PSASIEDQSA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)O)O)O InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10-/m1/s1 (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2,3-triol 214.08 11063784 BXGC0043001 Xanthone C13H8O2 JNELGWHKGNBSMD-UHFFFAOYSA-N O=c1c2ccccc2oc2c1cccc2 InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H xanthen-9-one 196.05 7020 50155411 CHEMBL186784 BXGC0043002 20(R)Ginsenoside Rg2 C42H72O13 AGBCLJAHARWNLA-TZTDDQMKSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@]3(C)C([C@@]4(C2C(C)(C)C(O)CC4)C)C[C@@H](C2[C@]3(C)CC[C@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22+,23-,24+,25+,26?,27 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,8R,10R,12S,14S,17R)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymeth 784.5 157711 BXGC0043003 n.a C15H20Br2O2 MFIOGNKPHIMUQN-PMQOUZSASA-N CC[C@H]1O[C@@H]2C[C@H](O[C@@H]2C/C=C\C[C@@H]1Br)C=C=CBr InChI=1S/C15H20Br2O2/c1-2-13-12(17)7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5-,11-,12+,13-,14-,15-/m1/s1 389.98 BXGC0043004 naamidine I C26H30N6O5 VGFIBRGPMCIEQV-UHFFFAOYSA-N COc1ccc(cc1)Cc1nc(n(c1Cc1cc(OC)c(c(c1)OC)O)C)N=C1NC(=NC)N(C1=O)C InChI=1S/C26H30N6O5/c1-27-25-29-23(24(34)32(25)3)30-26-28-18(11-15-7-9-17(35-4)10-8-15)19(31(26)2)12-16-13-20(36-5)22(33)21(14-16)37-6/h7-10,13-14,33H,11-12H2,1-6H3,(H,27,28,29,30) 5-[[5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methyl-2-methyliminoimidazol-4-one 506.23 23656634 CHEMBL251674 BXGC0043005 irisolidone C17H14O6 VOOFPOMXNLNEOF-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)OC InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3 5,7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one 314.08 5281781 CHEMBL265945 BXGC0043006 n.a C37H50O18 KUWUPYZTOZNFMS-UIDIJMJPSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)OC1=C[C@@]2(C)[C@H]([C@@H](C1=O)C)C[C@@H]1[C@@]34[C@@H]2[C@@H](O)[C@H](O)[C@]([C@@H]4[C@H](C(=O)O1)OC(=O)/C=C(/C(OC(=O)C)(C)C)\CC)(OC3)C(=O)OC InChI=1S/C37H50O18/c1-8-16(34(4,5)55-15(3)39)9-21(40)54-27-29-36-13-50-37(29,33(48)49-7)30(45)25(44)28(36)35(6)11-18(22(41)14(2)17(35)10-20(36)53-32(27)47)51-26-24(43)23(42)19(12-38)52-31(26)46/h9,11,14,17,19-20,23-31,38,42-46H,8,10,12-13H2,1-7H3/b16-9+/t 782.3 BXGC0043007 (4Bs,8S,8Ar)-8-(Hydroxymethyl)-4B,8-Dimethyl-2-Propan-2-Yl-5,6,7,8A,9,10-Hexahydrophenanthren-3-Ol C20H30O2 ZSMYLYMVTJVQIR-XUVXKRRUSA-N OC[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,19+,20+/m0/s1 (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 302.22 21632843 CHEMBL3343893 BXGC0043008 n.a C19H30O3 YDDFOZAWVXGFEN-YRXSUQAFSA-N O[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=O)C2)C)O)C InChI=1S/C19H30O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11-12,14-17,20,22H,3-10H2,1-2H3/t11-,12+,14+,15+,16-,17-,18-,19+/m1/s1 306.22 BXGC0043009 Yibeinoside C C39H65NO12 KULQLSZFAUNSSF-ZVDLQQEOSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)C(=O)CC2C3CCC3(C2CCC3C(C2CCC(CN2)C)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C39H65NO12/c1-18-5-8-26(40-15-18)19(2)22-6-7-23-21-14-27(43)25-13-20(9-11-39(25,4)24(21)10-12-38(22,23)3)49-36-34(48)32(46)35(29(17-42)51-36)52-37-33(47)31(45)30(44)28(16-41)50-37/h18-26,28-37,40-42,44-48H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23?,24 3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthr 739.45 5315391 BXGC0043010 6-Hydroxyluteolin 7-O-Laminaribioside C27H30O17 YNOSNIYDHUBEBU-HGKFCXGKSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O17/c28-6-15-19(34)22(37)23(38)26(42-15)44-25-20(35)16(7-29)43-27(24(25)39)41-14-5-13-17(21(36)18(14)33)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23-,24-,25+,26+,27-/m1/s1 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one 626.15 11570897 CHEMBL498848 BXGC0043011 geranyl-2,4-dihydroxy-6-phenethylbenzoate C25H30O4 YSSZITZOFOBCMB-XMHGGMMESA-N C/C(=C\COC(=O)c1c(O)cc(cc1CCc1ccccc1)O)/CCC=C(C)C InChI=1S/C25H30O4/c1-18(2)8-7-9-19(3)14-15-29-25(28)24-21(16-22(26)17-23(24)27)13-12-20-10-5-4-6-11-20/h4-6,8,10-11,14,16-17,26-27H,7,9,12-13,15H2,1-3H3/b19-14+ [(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-dihydroxy-6-(2-phenylethyl)benzoate 394.21 23656469 CHEMBL252154 BXGC0043012 eleutheroside E C34H46O18 FFDULTAFAQRACT-JSGUJALWSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@H]3[C@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22-,23-,24-,25+,26+, (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 742.27 71312557 CHEMBL2442731 BXGC0043013 plantamajoside C29H36O16 KFEFLPDKISUVNR-QJEHNBJNSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 5281788 BXGC0043014 Vinyl laurate C14H26O2 GLVVKKSPKXTQRB-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC=C InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h4H,2-3,5-13H2,1H3 ethenyl dodecanoate 226.19 75069 BXGC0043015 Kaempferol 4'-glucoside C21H20O11 AUCGRWHWAGXNQS-HMGRVEAOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 3,5,7-trihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 448.1 5491693 BXGC0043016 maysin C27H28O14 GKLSYIMLZDYQBJ-WUTVGRBJSA-N CC1O[C@@H](C([C@H](C1=O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8?,9?,19-,22-,23-,24?,25+,26?,27-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,4R)-4-hydroxy-6-methyl-5-oxo-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one 576.15 44257949 BXGC0043017 delta-cotonefuran C15H14O5 PFNUDHMNMHMVIV-UHFFFAOYSA-N COc1ccc2c(c1)oc1c2cc(c(c1OC)OC)O InChI=1S/C15H14O5/c1-17-8-4-5-9-10-7-11(16)14(18-2)15(19-3)13(10)20-12(9)6-8/h4-7,16H,1-3H3 3,4,7-trimethoxydibenzofuran-2-ol 274.08 10355969 BXGC0043018 n.a C8H9N5O3 AXEHWGABOZWZHQ-UHFFFAOYSA-N O=Nc1nc2c(n1C)n(C)c(=O)n(c2=O)C InChI=1S/C8H9N5O3/c1-11-5-4(9-7(11)10-16)6(14)13(3)8(15)12(5)2/h1-3H3 1,3,9-trimethyl-8-nitrosopurine-2,6-dione 223.07 23428337 BXGC0043019 2-(3-Methoxy-4-hydroxyphenyl)-5-hydroxy-7-[2-O-[5-O-[(E)-3-methoxy-4-hydroxycinnamoyl]-D-apio-beta-D-furanosyl]-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one C37H38O18 RATKAOGGXJTNHL-JFUFLSCUSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C37H38O18/c1-48-25-9-17(3-6-20(25)39)4-8-29(43)50-15-37(47)16-51-36(34(37)46)55-33-32(45)31(44)28(14-38)54-35(33)52-19-11-22(41)30-23(42)13-24(53-27(30)12-19)18-5-7-21(40)26(10-18)49-2/h3-13,28,31-36,38-41,44-47H,14-16H2,1-2H3/b8-4+/t28-,31-,32+, [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 770.21 44478943 CHEMBL1077550 BXGC0043020 n.a C53H78O19 VQDMUGJUTMAICC-AUCCVECBSA-N CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C53H78O19/c1-26-44(58)37(63-8)24-43(64-26)72-47-29(4)67-42(23-36(47)57)71-46-28(3)66-41(22-35(46)56)70-45-27(2)65-40(21-34(45)55)68-33-15-16-49(6)32(20-33)14-17-52(61)38(49)25-39(69-48(59)31-12-10-9-11-13-31)50(7)51(60,30(5)54)18-19-53(50,52)62/h [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methylox 1018.51 101841588 BXGC0043021 (7R,8S)-4,7,9-Trihydroxy-3,5,3',5'-Tetramethoxy-8-O-4'-Neolignan-8'-Ene C22H28O8 MLHGSNPMCPSCLY-VQTJNVASSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)CO InChI=1S/C22H28O8/c1-6-7-13-8-17(28-4)22(18(9-13)29-5)30-19(12-23)20(24)14-10-15(26-2)21(25)16(11-14)27-3/h6,8-11,19-20,23-25H,1,7,12H2,2-5H3/t19-,20+/m0/s1 (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol 420.18 46834546 CHEMBL1094139 BXGC0043022 26-Chloro-26-deoxycryptogenin C27H41ClO3 BVOGBHPKEJQUOQ-BVVPNEQFSA-N ClCC(CCC(=O)C(C1C(=O)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H41ClO3/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,29H,5,7-15H2,1-4H3/t16?,17?,19-,20?,21?,22?,25?,26-,27-/m0/s1 (3S,10R,13S)-17-(7-chloro-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one 448.27 5315830 BXGC0043023 trimethylnonanol C12H26O VDYMEZYCCRZRIR-UHFFFAOYSA-N CCCCCCCC(C(O)(C)C)C InChI=1S/C12H26O/c1-5-6-7-8-9-10-11(2)12(3,4)13/h11,13H,5-10H2,1-4H3 2,3-dimethyldecan-2-ol 186.2 18458409 BXGC0043024 n.a C17H20O9 SOZLJWBOQDILOM-HPTBQZKASA-N CC(=O)O[C@H]1[C@H]2OC(=O)[C@]1(O)CC[C@@H]1O[C@@]3([C@]2(O)[C@H](C)C(=O)O3)C=C1C InChI=1S/C17H20O9/c1-7-6-16-17(22,8(2)13(19)26-16)12-11(23-9(3)18)15(21,14(20)24-12)5-4-10(7)25-16/h6,8,10-12,21-22H,4-5H2,1-3H3/t8-,10+,11+,12-,15+,16+,17+/m1/s1 368.11 BXGC0043025 (+)-4,5,5a,6,7,9a-Hexahydro-5abeta,6alpha,9abeta-trimethylnaphtho[1,2-b]furan C15H20O WFQYXRVULQBSSH-KCPJHIHWSA-N C[C@@H]1CC=C[C@]2([C@]1(C)CCc1c2occ1)C InChI=1S/C15H20O/c1-11-5-4-8-15(3)13-12(7-10-16-13)6-9-14(11,15)2/h4,7-8,10-11H,5-6,9H2,1-3H3/t11-,14-,15-/m1/s1 (5aR,6R,9aS)-5a,6,9a-trimethyl-4,5,6,7-tetrahydrobenzo[g][1]benzofuran 216.15 13855204 BXGC0043026 (3S)-3,5,7-Trihydroxy-2-[(2S,3S)-3-(4-Hydroxy-3-Methoxyphenyl)-2-(Hydroxymethyl)-2,3-Dihydro-1,4-Benzodioxin-6-Yl]-2,3-Dihydrochromen-4-One C25H22O10 SEBFKMXJBCUCAI-ILJKEPSESA-N OC[C@@H]1Oc2ccc(cc2O[C@H]1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)[C@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 (3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 16211710 CHEMBL245121 BXGC0043027 n.a C38H44O20 JOQKSXLHMPCRQI-MGWHGNDWSA-N COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(c(c3)OC)O)OC(=O)C)COC(=O)C)[C@@H]([C@H]([C@@H]2O)OC(=O)C)O)ccc1O InChI=1S/C38H44O20/c1-19(40)51-17-29-34(53-20(2)41)36(56-31(46)13-9-23-7-11-25(44)27(15-23)50-5)38(18-39,57-29)58-37-33(48)35(54-21(3)42)32(47)28(55-37)16-52-30(45)12-8-22-6-10-24(43)26(14-22)49-4/h6-15,28-29,32-37,39,43-44,47-48H,16-18H2,1-5H3/b12-8+,13- 820.24 BXGC0043028 cryptomeridiol C15H28O2 LKKDASYGWYYFIK-QHSBEEBCSA-N CC([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)(O)C InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1 (1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 240.21 165258 CHEMBL465860 BXGC0043029 4alpha-Methyl-24-ethyl cholesta-7,24-dienol C30H50O HIIFUGOBGVCVLO-UHFFFAOYSA-N CCC(=C(C)C)CCC(C1CCC2C1(C)CCC1C2=CCC2C1(C)CCC(C2C)O)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h11,20-21,24-28,31H,8-10,12-18H2,1-7H3 17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 5319652 BXGC0043030 Broussin C16H16O3 JTPMXGZHRQYFTB-HNNXBMFYSA-N COc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O InChI=1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1 (2S)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 256.11 442277 CHEMBL253563 BXGC0043031 n.a C48H32O32 MWPRJJBXNINUTQ-KQFOZYCGSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]4[C@@H]1OC(=O)c1cc(O)c(c5c1[C@H]1C(=CC(=O)[C@@](O5)(C1(O)O)O)C(=O)O[C@@H]24)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63) 1120.09 BXGC0043032 4-Methoxycinnamaldehyde C10H10O2 AXCXHFKZHDEKTP-UHFFFAOYSA-N COc1ccc(cc1)C=CC=O InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3 3-(4-methoxyphenyl)prop-2-enal 162.07 230995 BXGC0043033 Isomucronulatol 7,2'-di-O-glucoside C29H38O15 NHOPAJCVMDIGBN-MEPKZADGSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](C3)c2ccc(c(c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O15/c1-38-16-6-5-15(26(27(16)39-2)44-29-25(37)23(35)21(33)19(10-31)43-29)13-7-12-3-4-14(8-17(12)40-11-13)41-28-24(36)22(34)20(32)18(9-30)42-28/h3-6,8,13,18-25,28-37H,7,9-11H2,1-2H3/t13-,18+,19+,20+,21+,22-,23-,24+,25+,28+,29-/m0/s1 (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 626.22 15689653 BXGC0043034 Belamcandol B C22H36O2 NKOPRUNFJQCUCF-SREVYHEPSA-N CCCC/C=C\CCCCCCCCCc1cc(O)cc(c1)OC InChI=1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h6-7,17-19,23H,3-5,8-16H2,1-2H3/b7-6- 3-methoxy-5-[(Z)-pentadec-10-enyl]phenol 332.27 10969651 BXGC0043035 n.a C11H17N3O2 HTHPXYZWUCIUIR-HLTSFMKQSA-N CC(=C[C@@H]1C[C@H]([C@H]2N1C(=N)NC2)C(=O)O)C InChI=1S/C11H17N3O2/c1-6(2)3-7-4-8(10(15)16)9-5-13-11(12)14(7)9/h3,7-9H,4-5H2,1-2H3,(H2,12,13)(H,15,16)/t7-,8-,9+/m1/s1 (5S,7R,7aR)-3-amino-5-(2-methylprop-1-enyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid 223.13 71746250 CHEMBL2407427 BXGC0043036 Taxinine M C35H42O14 YGDMNNDIKAOMNZ-PNRWOKLASA-N CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@]3([C@]([C@]2(C)CO3)(O)[C@H]([C@@H]([C@@]2(C1C(=C)[C@@H](O)C[C@@H]2OC(=O)C)COC(=O)c1ccccc1)OC(=O)C)OC(=O)C)C InChI=1S/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3/t23-,24-,26-,27?,28+,29-,30-,32+,33-,34-, 686.26 24791042 BXGC0043037 n.a C14H17NO6 HVBYLVXHDOGZHK-DRIGJWAJSA-N N#CCc1ccc(c(c1)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C14H17NO6/c1-7-11(17)12(18)13(19)14(20-7)21-10-3-2-8(4-5-15)6-9(10)16/h2-3,6-7,11-14,16-19H,4H2,1H3/t7-,11-,12+,13+,14+/m0/s1 295.11 BXGC0043038 trans-Rose oxide C10H18O CZCBTSFUTPZVKJ-ZJUUUORDSA-N C[C@@H]1CCO[C@H](C1)C=C(C)C InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1 (2R,4R)-4-methyl-2-(2-methylprop-1-enyl)oxane 154.14 7093102 BXGC0043039 Taccalonolide K C34H44O14 GOILZVXLRRKTKY-UHFFFAOYSA-N CC(=O)OC1C(OC(=O)C)C2C(C3C1(C)C1C(C)C=C4C(C1C3O)(C)C(C)(O)C(=O)O4)C(=O)C(C1(C2(C)C(OC(=O)C)C2OC2C1)O)O InChI=1S/C34H44O14/c1-11-9-16-31(6,33(8,42)29(41)48-16)21-18(11)30(5)19(23(21)39)17-20(25(44-12(2)35)27(30)45-13(3)36)32(7)28(46-14(4)37)24-15(47-24)10-34(32,43)26(40)22(17)38/h9,11,15,17-21,23-28,39-40,42-43H,10H2,1-8H3 676.27 5321589 BXGC0043040 Notoginsenoside E C48H82O20 QIJZJJDYRMOHTP-OIZXKBGKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C/C=C/C(OO)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O20/c1-43(2,68-61)13-9-14-48(8,67-41-38(60)35(57)32(54)25(20-50)63-41)22-10-16-47(7)30(22)23(52)18-28-45(5)15-12-29(44(3,4)27(45)11-17-46(28,47)6)65-42-39(36(58)33(55)26(21-51)64-42)66-40-37(59)34(56)31(53)24(19-49)62-40/h9,13,22-42,49-61H, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,1 978.54 101704411 BXGC0043041 beta-Bisabolol C15H26O WTVHAMTYZJGJLJ-UHFFFAOYSA-N CC(=CCCC(C1(O)CCC(=CC1)C)C)C InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3 4-methyl-1-(6-methylhept-5-en-2-yl)cyclohex-3-en-1-ol 222.2 27208 BXGC0043042 3-Methylheptan-4-one C8H16O NHIMSNHOEAVUKE-UHFFFAOYSA-N CCCC(=O)C(CC)C InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3 3-methylheptan-4-one 128.12 27470 BXGC0043043 3-Methoxy-4-(6-O-benzoyl-beta-D-glucopyranosyloxy)benzoic acid C21H22O10 PFBCWAXHYYPDIO-ZIKOTGLESA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O InChI=1S/C21H22O10/c1-28-14-9-12(19(25)26)7-8-13(14)30-21-18(24)17(23)16(22)15(31-21)10-29-20(27)11-5-3-2-4-6-11/h2-9,15-18,21-24H,10H2,1H3,(H,25,26)/t15-,16-,17+,18-,21-/m1/s1 4-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid 434.12 76328130 CHEMBL3092678 BXGC0043044 2-(1,3-Benzodioxole-5-yl)-3-methyl-5-(2-oxopropyl)benzofuran C19H16O4 RMYCQPGRJOLBJY-UHFFFAOYSA-N CC(=O)Cc1ccc2c(c1)c(C)c(o2)c1ccc2c(c1)OCO2 InChI=1S/C19H16O4/c1-11(20)7-13-3-5-16-15(8-13)12(2)19(23-16)14-4-6-17-18(9-14)22-10-21-17/h3-6,8-9H,7,10H2,1-2H3 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one 308.1 5319626 BXGC0043045 (Z)-4''-Methoxyglobularinin C25H32O13 UHDGRSJULUZYEF-SLQLJBIBSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](O)(COC(=O)/C=C\c2ccc(cc2)OC)[C@H]([C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O13/c1-34-13-5-2-12(3-6-13)4-7-16(27)36-11-25(33)17-14(18(28)22(25)32)8-9-35-23(17)38-24-21(31)20(30)19(29)15(10-26)37-24/h2-9,14-15,17-24,26,28-33H,10-11H2,1H3/b7-4-/t14-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25+/m1/s1 [(1S,4aR,5S,6S,7R,7aS)-5,6,7-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (Z)-3-(4-methoxyphenyl)prop-2-enoate 540.18 100913913 BXGC0043046 2-hydroxyphenazine C12H8N2O RETSEGNZNUBJRB-UHFFFAOYSA-N Oc1ccc2c(c1)nc1c(n2)cccc1 InChI=1S/C12H8N2O/c15-8-5-6-11-12(7-8)14-10-4-2-1-3-9(10)13-11/h1-7,15H 196.06 135441800 50390006 CHEMBL2071427 BXGC0043047 Astramembranin II C35H58O9 VXHVFDQYSSFKAR-YKBLKQOFSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)[C@@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC([C@@H]2[C@]1(C)CCC(O1)C(O)(C)C)O)C InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19?,20+,21-,22-,23?,24-,25+,26-,27-,28-,31+,32-,33-,34-,35+/ 622.41 101410732 BXGC0043048 Upunaphenol B C56H38O12 GVRANLUZOJSBTA-ZDOZYXMHSA-N Oc1ccc(cc1)C1=C2C(=CC(=O)C=C2c2c3c([C@H]1[C@H]1[C@H](c4ccc(cc4)O)c4c(O)cc(cc4[C@@H]4c5c1cc(O)cc5O[C@H]4c1ccc(cc1)O)O)cc(O)cc3oc2c1ccc(cc1)O)O InChI=1S/C56H38O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-2 901.23 25082685 BXGC0043049 Mammea A/Ac C24H24O5 NWWAVRDKPXDXSM-UHFFFAOYSA-N CCCC(=O)c1c(O)c2c(cc(=O)oc2c(c1O)CC=C(C)C)c1ccccc1 InChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(26)29-24)15-9-6-5-7-10-15/h5-7,9-11,13,27-28H,4,8,12H2,1-3H3 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one 392.16 44546137 CHEMBL453876 BXGC0043050 Tanshinol A C18H12O4 RVBZKTGBLGUYDC-UHFFFAOYSA-N OCc1cccc2c1ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C18H12O4/c1-9-8-22-18-13-6-5-11-10(7-19)3-2-4-12(11)15(13)17(21)16(20)14(9)18/h2-6,8,19H,7H2,1H3 6-(hydroxymethyl)-1-methylnaphtho[1,2-g][1]benzofuran-10,11-dione 292.07 5321622 BXGC0043051 n.a C20H16O6 KPSZGBRARBOMHQ-QZTJIDSGSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@H]2C(=O)c2c(O1)c1ccoc1cc2 InChI=1S/C20H16O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8,17-18H,9H2,1-2H3/t17-,18-/m1/s1 352.09 BXGC0043052 n.a C30H32O7 MOPJKKUUKHCZPG-QHCPKHFHSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c3cc(O)c(cc3O[C@H](c1c2=O)C=C(C)C)O)O)C InChI=1S/C30H32O7/c1-14(2)7-9-17-26(33)18(10-8-15(3)4)29-25(27(17)34)28(35)24-23(11-16(5)6)36-22-13-21(32)20(31)12-19(22)30(24)37-29/h7-8,11-13,23,31-34H,9-10H2,1-6H3/t23-/m0/s1 (6S)-2,3,8,10-tetrahydroxy-9,11-bis(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one 504.21 94200526 BXGC0043053 5-O-Methyl-8-prenylafzelechin-4beta-ol C21H24O6 UZKPAEYMUOTYEF-SLFFLAALSA-N COc1cc(O)c(c2c1[C@H](O)[C@H](O)[C@H](O2)c1ccc(cc1)O)CC=C(C)C InChI=1S/C21H24O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,18-20,22-25H,9H2,1-3H3/t18-,19-,20+/m0/s1 (2R,3S,4S)-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,4,7-triol 372.16 44257163 BXGC0043054 Callinecdysone A C27H44O7 JQNVCUBPURTQPQ-SVDHVIHQSA-N OCC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CCC1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15?,16?,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 10162877 BXGC0043055 Palmatine Chloride C21H22NO4.ClH RLQYRXCUPVKSAW-UHFFFAOYSA-M COc1cc2CC[n+]3c(c2cc1OC)cc1c(c3)c(OC)c(cc1)OC.[Cl-] InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;chloride 352.15 73442 CHEMBL274189 BXGC0043056 (+)-Isokaurene C20H32 DQUHDYWUEKWRLN-FPPGBKCQSA-N CC1=C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17-,19+,20-/m1/s1 272.25 101297738 BXGC0043057 n.a C20H30O3 GVGJRXSJJHLPGZ-BONJLBFOSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14-,15+,16+,18-,19-,20-/m1/s1 318.22 BXGC0043058 n.a C26H34O12 GPCVSJBSBWMLJH-GZVJSHMNSA-N OC[C@H]1O[C@@H](O[C@@]23[C@@H](O)CC[C@H]4[C@@]3(C)[C@@H](OC2=O)C[C@@]2([C@@H]4C[C@H](OC2=O)c2cocc2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O12/c1-24-8-17-25(2)12(13(24)7-14(36-22(24)32)11-5-6-34-10-11)3-4-16(28)26(25,23(33)37-17)38-21-20(31)19(30)18(29)15(9-27)35-21/h5-6,10,12-21,27-31H,3-4,7-9H2,1-2H3/t12-,13-,14+,15-,16+,17+,18-,19+,20-,21+,24-,25+,26+/m1/s1 538.21 BXGC0043059 Jusmicranthin C20H12O7 RXFWNFQXBZITHO-UHFFFAOYSA-N O=C1OC(c2c1cc1ccc3c(c1c2c1ccc2c(c1)OCO2)OCO3)O InChI=1S/C20H12O7/c21-19-11-5-9-2-4-13-18(26-8-24-13)16(9)15(17(11)20(22)27-19)10-1-3-12-14(6-10)25-7-23-12/h1-6,20,22H,7-8H2 10-(1,3-benzodioxol-5-yl)-9-hydroxy-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one 364.06 101041139 BXGC0043060 n.a C25H44N2O2 OXOKQBJXPMVNLS-STTFJTRISA-N O[C@H]1C[C@@]2(O)[C@H](C)[C@H](CC[C@@]2([C@H]2[C@@H]1[C@@H]1CC[C@H]3[C@]1(CC2)CN([C@H]3C)C)C)N(C)C InChI=1S/C25H44N2O2/c1-15-20(26(4)5)10-11-23(3)18-9-12-24-14-27(6)16(2)17(24)7-8-19(24)22(18)21(28)13-25(15,23)29/h15-22,28-29H,7-14H2,1-6H3/t15-,16+,17-,18-,19+,20+,21+,22-,23-,24+,25-/m1/s1 404.34 BXGC0043061 4-Methoxy-3-(4-hydroxybenzyl)-9,10-dihydrophenanthrene-2,7-diol C22H20O4 UXJRNDGACFTLIK-UHFFFAOYSA-N COc1c(Cc2ccc(cc2)O)c(O)cc2c1c1ccc(cc1CC2)O InChI=1S/C22H20O4/c1-26-22-19(10-13-2-6-16(23)7-3-13)20(25)12-15-5-4-14-11-17(24)8-9-18(14)21(15)22/h2-3,6-9,11-12,23-25H,4-5,10H2,1H3 3-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 348.14 14630662 CHEMBL3981725 BXGC0043062 Prostratol F C25H28O4 IJCCBLTVMMYSFZ-WAKDBBHESA-N C/C(=C\Cc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O)/CCC=C(C)C InChI=1S/C25H28O4/c1-16(2)5-4-6-17(3)7-12-20-22(27)14-13-21-23(28)15-24(29-25(20)21)18-8-10-19(26)11-9-18/h5,7-11,13-14,24,26-27H,4,6,12,15H2,1-3H3/b17-7+/t24-/m0/s1 (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 392.2 42607813 BXGC0043063 S-ALLYL-D-CYSTEINE C6H11NO2S ZFAHNWWNDFHPOH-RXMQYKEDSA-N N[C@@H](C(=O)O)CSCC=C InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m1/s1 (2S)-2-azaniumyl-3-prop-2-enylsulfanylpropanoate 161.05 10313252 BXGC0043064 cassiamin B C30H18O10 QEKGDEDMAJJRRM-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O InChI=1S/C30H18O10/c1-9-3-13-23(29(39)21-15(25(13)35)5-11(31)7-17(21)33)27(37)19(9)20-10(2)4-14-24(28(20)38)30(40)22-16(26(14)36)6-12(32)8-18(22)34/h3-8,31-34,37-38H,1-2H3 1,6,8-trihydroxy-3-methyl-2-(1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione 538.09 10414857 CHEMBL460264 BXGC0043065 Cochinensoxanthone C28H32O6 GZOFBXLMLDTZJM-NAVGAYGYSA-N C/C(=C\Cc1c(O)c2C[C@H](O)C(Oc2c2c1oc1ccc(cc1c2=O)O)(C)C)/CCC=C(C)C InChI=1S/C28H32O6/c1-15(2)7-6-8-16(3)9-11-18-24(31)20-14-22(30)28(4,5)34-27(20)23-25(32)19-13-17(29)10-12-21(19)33-26(18)23/h7,9-10,12-13,22,29-31H,6,8,11,14H2,1-5H3/b16-9+/t22-/m0/s1 (3S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,10-trihydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one 464.22 53355018 CHEMBL1782239 BXGC0043066 (R)-2-(3-Methylene-4-pentenyl)-3,3-dimethyloxirane C10H16O DQGZGGZXMOFHLB-SECBINFHSA-N C=CC(=C)CC[C@H]1OC1(C)C InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5,9H,1-2,6-7H2,3-4H3/t9-/m1/s1 (3R)-2,2-dimethyl-3-(3-methylidenepent-4-enyl)oxirane 152.12 92279147 BXGC0043067 n.a C53H90O23 JCFOXVKGSJUKTN-JXHIRKRXSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)[C@H](O)C[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([ InChI=1S/C53H90O23/c1-22(2)10-9-13-53(8,76-47-42(68)38(64)36(62)29(73-47)21-70-45-40(66)33(59)26(58)20-69-45)23-11-15-51(6)32(23)24(56)16-30-50(5)14-12-31(49(3,4)44(50)25(57)17-52(30,51)7)74-48-43(39(65)35(61)28(19-55)72-48)75-46-41(67)37(63)34(60)27(18-5 1094.59 BXGC0043068 GR 133686 C30H40O5 UAKRLLAUOQEYFN-PQNCNOJFSA-N CC(=CC(=O)C[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@]4(C)C(=O)O3)[C@]1(C2)C)C InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1 480.29 10696098 50269525 CHEMBL457155 BXGC0043069 n.a C29H37NO5 CKKNSYUDGHWTMW-CHIYUPSKSA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@H]([C@@H]3[C@@]2(OC(=O)/C=C/C[C@@H](CC1)O)C(=N[C@H]3Cc1ccccc1)O)C InChI=1S/C29H37NO5/c1-18-9-7-13-23-27(33)20(3)19(2)26-24(17-21-10-5-4-6-11-21)30-28(34)29(23,26)35-25(32)14-8-12-22(31)16-15-18/h4-8,10-11,13-14,18-19,22-24,26-27,31,33H,3,9,12,15-17H2,1-2H3,(H,30,34)/b13-7+,14-8+/t18-,19+,22-,23-,24-,26-,27+,29+/m0/s1 479.27 BXGC0043070 6-Methoxypulcherrimin C19H14O8 KRPNMZQYEXAVOD-UHFFFAOYSA-N COc1cc2oc3c4ccc5c(c4COc3c(=O)c2c(c1OC)O)OCO5 InChI=1S/C19H14O8/c1-22-12-5-11-13(14(20)18(12)23-2)15(21)19-17(27-11)8-3-4-10-16(26-7-25-10)9(8)6-24-19/h3-5,20H,6-7H2,1-2H3 370.07 44260092 BXGC0043071 trans-Stilbene C14H12 PJANXHGTPQOBST-VAWYXSNFSA-N c1ccc(cc1)/C=C/c1ccccc1 InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+ (E)-stilbene 180.09 638088 175262 CHEMBL113028 BXGC0043072 n.a C47H72O19 PGBIMYSPXPRPDG-ZERGWHLLSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(O)c1ccoc1C InChI=1S/C47H72O19/c1-21-27(12-14-58-21)47(54)13-11-28-26(44(47)53)10-9-25-15-30(29(49)19-46(25,28)5)62-35-16-31(55-6)41(22(2)59-35)64-36-17-32(56-7)42(23(3)60-36)65-37-18-33(57-8)43(24(4)61-37)66-45-40(52)39(51)38(50)34(20-48)63-45/h9,12,14,22-24,26,28-4 (2S,4aS,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b 940.47 25232200 BXGC0043073 n.a C19H30O3 WBIJEFRHTANRST-KWKPBRMBSA-N O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2C[C@@H](O)[C@@H]2[C@]1(C)CCC(=O)C2 InChI=1S/C19H30O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h12-17,21-22H,3-10H2,1-2H3/t12-,13+,14-,15-,16+,17+,18+,19+/m0/s1 (5S,6R,8S,9S,10R,13R,14S,16S)-6,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 306.22 BXGC0043074 Methyl nervonate C25H48O2 AINIZSBLAFHZCP-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC InChI=1S/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h10-11H,3-9,12-24H2,1-2H3/b11-10- methyl (Z)-tetracos-15-enoate 380.37 5364841 BXGC0043075 Scutellarein-5-galactoside C21H20O11 PKEINGJZDHOMRJ-UBLYIXNCSA-N OC[C@H]1O[C@@H](Oc2c(O)c(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-6,14,17-19,21-23,25-29H,7H2/t14-,17+,18+,19-,21+/m1/s1 6,7-dihydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 5321202 BXGC0043076 n.a C30H46O4 WHCVLLICQVBWRA-FUMZTGLTSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC[C@H]1[C@@]2(C)CC[C@@]2(C1=CC(CC2)(C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h16,18,20-21,23,31H,8-15,17H2,1-7H3,(H,33,34)/t18-,20-,21-,23+,27-,28-,29-,30+/m1/s1 470.34 BXGC0043077 Elemene C15H24 OPFTUNCRGUEPRZ-ZNMIVQPWSA-N C=C[C@@]1(C)CC[C@@H](C[C@@H]1C(=C)C)C(=C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m0/s1 (1R,2R,4S)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane 204.19 9859094 BXGC0043078 stigmastanol C29H52O LGJMUZUPVCAVPU-BMPQYNDWSA-N CCC(C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CC[C@H]1C2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21?,22+,23+,24?,25-,26?,27+,28+,29-/m1/s1 (3S,5S,9S,10S,13R,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 416.4 91746710 BXGC0043079 n.a C25H34O4 MJXCRNGPAMBYDU-VWLOTQADSA-N CC(=CCC1=C2OC(C)(C)C=C[C@]2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C InChI=1S/C25H34O4/c1-15(2)9-10-18-21(27)19(20(26)17(5)6)22(28)25(12-11-16(3)4)14-13-24(7,8)29-23(18)25/h9,11,13-14,17,27H,10,12H2,1-8H3/t25-/m0/s1 398.25 BXGC0043080 7-Methoxydichamanetin C30H26O6 HUNWUDHAPSHKOD-SANMLTNESA-N COc1c(Cc2ccccc2O)c2O[C@@H](CC(=O)c2c(c1Cc1ccccc1O)O)c1ccccc1 InChI=1S/C30H26O6/c1-35-29-21(15-19-11-5-7-13-23(19)31)28(34)27-25(33)17-26(18-9-3-2-4-10-18)36-30(27)22(29)16-20-12-6-8-14-24(20)32/h2-14,26,31-32,34H,15-17H2,1H3/t26-/m0/s1 (2S)-5-hydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 482.17 56656188 CHEMBL1835969 BXGC0043081 n.a C23H35NO4 NEGWEUWYIYCILR-KZNLRILISA-N COC(=O)[C@@H]1C[C@]23C4=C(CC[C@H]14)CC[C@@H]([C@@]13CC[C@](OC1)(O)CC)CN(C2)C InChI=1S/C23H35NO4/c1-4-23(26)10-9-21(14-28-23)16-7-5-15-6-8-17-18(20(25)27-3)11-22(21,19(15)17)13-24(2)12-16/h16-18,26H,4-14H2,1-3H3/t16-,17-,18-,21-,22-,23+/m1/s1 389.26 BXGC0043082 4(Alpha-L-Rhamnosyloxy)-Benzyl Isothiocyanate C14H17NO5S QAZIHHJTZPNRCM-CNJBRALLSA-N S=C=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C14H17NO5S/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-15-7-21/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1 (2S,3R,4R,5R,6S)-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxane-3,4,5-triol 311.08 153557 CHEMBL1223970 BXGC0043083 artanin C16H18O5 BSOMOYSKROCRIG-UHFFFAOYSA-N COc1cc(OC)c2c(c1OCC=C(C)C)oc(=O)cc2 InChI=1S/C16H18O5/c1-10(2)7-8-20-16-13(19-4)9-12(18-3)11-5-6-14(17)21-15(11)16/h5-7,9H,8H2,1-4H3 5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-2-one 290.12 14841901 CHEMBL594165 BXGC0043084 Sorbarin C21H20O10 SKKXALUAXPQBOM-FUCRAMRQSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(cc1)O InChI=1S/C21H20O10/c1-8-16(24)19(27)20(28)21(29-8)31-14-7-13-15(18(26)17(14)25)11(23)6-12(30-13)9-2-4-10(22)5-3-9/h2-8,16,19-22,24-28H,1H3/t8-,16-,19+,20+,21-/m0/s1 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 9824100 BXGC0043085 Macranthoidin A C59H96O27 VUEGHZSQVJADCO-JFIOOJCUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)C34CCC(CC4C4=CCC5C(C4(CC3)C)(C)CCC3C5(C)CCC(C3(C)CO)O[C@@H]3OC[C@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@ InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-5 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2 1236.61 11968514 BXGC0043086 Obovatal C18H16O4 KGHJODCHEIEYBP-HWKANZROSA-N C=CCc1ccc(cc1)Oc1cc(/C=C/C=O)cc(c1O)O InChI=1S/C18H16O4/c1-2-4-13-6-8-15(9-7-13)22-17-12-14(5-3-10-19)11-16(20)18(17)21/h2-3,5-12,20-21H,1,4H2/b5-3+ (E)-3-[3,4-dihydroxy-5-(4-prop-2-enylphenoxy)phenyl]prop-2-enal 296.1 6439677 50210455 CHEMBL242530 BXGC0043087 Acetic Acid (1S,6R,7R,10R,11S,12S,15S,16S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-3-(3-Methyl-But-2-Enoylamino)-Hexadecahydro-Cyclopenta[A]Phenanthren-4-Yl Ester C30H50N2O3 MTGALPCIDMQJOU-HHUFISPXSA-N CC(=O)O[C@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)N=C(C=C(C)C)O InChI=1S/C30H50N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h17,19,21-26,28H,9-16H2,1-8H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,26-,28+,29+,30+/m0/s1 [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 486.38 44364908 50135157 CHEMBL146254 BXGC0043088 Pyridoxal Phosphate C8H10NO6P NGVDGCNFYWLIFO-UHFFFAOYSA-N O=Cc1c(COP(=O)(O)O)cnc(c1O)C InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate 247.02 1051 DB00114 PLP 50118216 CHEMBL82202 BXGC0043089 n.a C21H26O7 XYTZIYNRZGBMDA-AUSJPIAWSA-N COc1cc(ccc1O)C[C@H]1COC[C@@H]1[C@@H](c1cc(OC)c(c(c1)OC)O)O InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)22)6-14-10-28-11-15(14)20(23)13-8-18(26-2)21(24)19(9-13)27-3/h4-5,7-9,14-15,20,22-24H,6,10-11H2,1-3H3/t14-,15-,20+/m0/s1 390.17 BXGC0043090 Amygdalin C20H27NO11 XUCIJNAGGSZNQT-SWRVSKMJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile 457.16 34751 CHEMBL515712 BXGC0043091 n.a C9H11NO4 UZRUFOMXLWRIQS-MRVPVSSYSA-N OC(=N)[C@@H](Cc1ccc(c(c1)O)O)O InChI=1S/C9H11NO4/c10-9(14)8(13)4-5-1-2-6(11)7(12)3-5/h1-3,8,11-13H,4H2,(H2,10,14)/t8-/m1/s1 197.07 130619547 BXGC0043092 Isogomisin O C23H28O7 YVMJUSKDPJGDHW-HNYWDRBLSA-N COc1cc2C[C@@H](C)[C@@H](C)[C@H](c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1)O InChI=1S/C23H28O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m1/s1 416.18 15138533 CHEMBL506792 BXGC0043093 n.a C47H70O14 PTKFEDGHUVZLPL-XFLQJPGYSA-N C/C/1=C\[C@@H](C)C[C@]2(C)CC[C@@H](O2)[C@]23CC[C@@](O3)(C[C@@H](O2)[C@@H]2O[C@@](CC2=O)([C@@H]([C@@H]2O[C@@]3(O[C@@H]([C@@H](C(=O)O[C@@H]4[C@H](\C=C1)O[C@@H](C4)[C@]1(O)OCC[C@@H]([C@@H]1O)C)C)CCC3)CC2)O)C)C InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8- 858.48 BXGC0043094 7-epiphlomiol C17H26O14 XTIUAZYOQHDVCO-YQPXONIKSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@@]2(O)[C@@](C)(O)[C@@H]([C@H]3O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O14/c1-15(25)10(22)11(23)16(26)5(12(24)28-2)4-29-14(17(15,16)27)31-13-9(21)8(20)7(19)6(3-18)30-13/h4,6-11,13-14,18-23,25-27H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,13+,14+,15+,16-,17+/m1/s1 methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 454.13 24721557 BXGC0043095 5,7-Dihydroxy-2-(3,4-dihydroxyphenyl)-3-(2-O-alpha-L-arabinopyranosyl-beta-D-galactopyranosyloxy)-4H-1-benzopyran-4-one C26H28O16 NKFZLEYLWAFYEH-NSSLBSGISA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15+,17-,18-,20-,21+,24+,25-,26-/m0/s1 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 596.14 21579174 BXGC0043096 Ruscodibenzofuran C16H14O3 WSSVACUQZZCDCW-UHFFFAOYSA-N CC(=O)c1cc2c(cc1O)oc1c2c(C)ccc1C InChI=1S/C16H14O3/c1-8-4-5-9(2)16-15(8)12-6-11(10(3)17)13(18)7-14(12)19-16/h4-7,18H,1-3H3 1-(3-hydroxy-6,9-dimethyldibenzofuran-2-yl)ethanone 254.09 323624 BXGC0043097 n.a C20H28O5 CSKUUHDAPAWYTK-NNEDUNNPSA-N OO[C@H]1CC[C@]2(C)O[C@H]2C[C@H]2[C@H](C/C(=C/CCC1=C)/C)OC(=O)C2=C InChI=1S/C20H28O5/c1-12-6-5-7-13(2)16(25-22)8-9-20(4)18(24-20)11-15-14(3)19(21)23-17(15)10-12/h6,15-18,22H,2-3,5,7-11H2,1,4H3/b12-6+/t15-,16+,17+,18+,20+/m1/s1 348.19 BXGC0043098 n.a C15H24O3 JVVPNUMNEHBXGD-XISXQVBMSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@@](C)(O)CCC1)C InChI=1S/C15H24O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h9-12,17H,4-8H2,1-3H3/t9-,10-,11-,12+,14+,15-/m0/s1 252.17 BXGC0043099 Canusesnol F C15H22O4 LISPNEILPNWOAY-UHFFFAOYSA-N C=C(C1CC=C2C(C1)(C)C(C)C(CC2O)O)C(=O)O InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-11-13(17)6-12(16)9(2)15(11,3)7-10/h5,9-10,12-13,16-17H,1,4,6-7H2,2-3H3,(H,18,19) 2-(5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid 266.15 72805829 BXGC0043100 4-Hydroxy-6-(3-methyl-2-butenyl-)-7,8-dimethoxy-5H-furo[3,2-b]xanthene-5-one C22H20O6 RJQGTNXLUPWEKK-UHFFFAOYSA-N COc1cc2oc3cc4occc4c(c3c(=O)c2c(c1OC)CC=C(C)C)O InChI=1S/C22H20O6/c1-11(2)5-6-13-18-15(10-17(25-3)22(13)26-4)28-16-9-14-12(7-8-27-14)20(23)19(16)21(18)24/h5,7-10,23H,6H2,1-4H3 4-hydroxy-7,8-dimethoxy-6-(3-methylbut-2-enyl)furo[3,2-b]xanthen-5-one 380.13 101193830 BXGC0043101 N-Methyltaxol C C47H59NO14 LJTMOSWWGSCCPR-AMMYIWEDSA-N CCCCCC(=O)N([C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)C InChI=1S/C47H59NO14/c1-9-10-13-22-34(52)48(8)36(29-18-14-11-15-19-29)37(53)43(56)60-31-24-47(57)41(61-42(55)30-20-16-12-17-21-30)39-45(7,32(51)23-33-46(39,25-58-33)62-28(4)50)40(54)38(59-27(3)49)35(26(31)2)44(47,5)6/h11-12,14-21,31-33,36-39,41,51,53,57H,9 861.39 10260022 CHEMBL290758 BXGC0043102 Tropinone C8H13NO QQXLDOJGLXJCSE-KYWJIGBISA-N C([2H])(N1[C@@H]2CC[C@H]1CC(=O)C2)([2H])[2H] InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+/i1D3 (1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-one 139.1 10374559 BXGC0043103 n.a C17H22 RDNRJLZBXUHRHN-TZSXFDEBSA-N CCCC#CC#C/C=C/C=C/CCCCC=C InChI=1S/C17H22/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3,13,15-17H,1,4-7,9,11H2,2H3/b15-13+,17-16+ 226.17 BXGC0043104 Pinifolic Acid C20H32O4 HPQKNJHVWUWAOR-QBSBYYDBSA-N OC(=O)C[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)/t13-,15-,16+,19+,20+/m0/s1 (1R,4aR,5S,8aR)-5-[(3S)-4-carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 336.23 12314311 CHEMBL2048915 BXGC0043105 Hydroxypiloselloidone C18H24O4 BQPCSMCCVBBMJR-UHFFFAOYSA-N CC(CC(=O)c1cc(cc(c1O)C(C=C(C)C)O)C(=O)C)C InChI=1S/C18H24O4/c1-10(2)6-16(20)14-8-13(12(5)19)9-15(18(14)22)17(21)7-11(3)4/h6,8-9,11,16,20,22H,7H2,1-5H3 1-[5-acetyl-2-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)phenyl]-3-methylbutan-1-one 304.17 5318323 BXGC0043106 Dimethyl L-malate C6H10O5 YSEKNCXYRGKTBJ-BYPYZUCNSA-N COC(=O)C[C@@H](C(=O)OC)O InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m0/s1 dimethyl (2S)-2-hydroxybutanedioate 162.05 10285815 BXGC0043107 Graucin A C26H30O10 WJANVVGCUPXSCW-OYKVYJKRSA-N O=C1OCC23C(C1)OC([C@H]2C(=O)[C@@H]([C@@]1(C3CC(O)C2([C@]31O[C@@H]3C(=O)OC2c1ccoc1)C)C)O)(C)C InChI=1S/C26H30O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,17-20,27,30H,7-8,10H2,1-4H3/t12?,13?,14?,17-,18+,19?,20-,23+,24?,25?,26+/m1/s1 502.18 5317834 BXGC0043108 5-Hydroxy-7-methoxycoumarin C10H8O4 CPPAWCQANCLZEO-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(=O)cc2 InChI=1S/C10H8O4/c1-13-6-4-8(11)7-2-3-10(12)14-9(7)5-6/h2-5,11H,1H3 5-hydroxy-7-methoxychromen-2-one 192.04 5748603 BXGC0043109 Mesembrinol C17H25NO3 KPMLOZVRLWHOBN-COXVUDFISA-N COc1ccc(cc1OC)[C@]12CC[C@H](C[C@@H]2N(CC1)C)O InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16+,17+/m1/s1 (3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol 291.18 442112 BXGC0043110 n.a C30H48O2 HDXVMNXZJASMLL-FNUPQVQASA-N CC(=O)O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19,21,24-28H,3,8-9,11-18H2,1-2,4-7H3/t21-,24+,25-,26-,27-,28-,29+,30-/m1/s1 440.37 BXGC0043111 n.a C20H14O8 DBMXZBRRYCUSNN-UHFFFAOYSA-N COc1cc2ccc(=O)oc2cc1Oc1cc2cc(OC)c(cc2oc1=O)O InChI=1S/C20H14O8/c1-24-15-6-11-7-18(20(23)28-13(11)8-12(15)21)26-17-9-14-10(5-16(17)25-2)3-4-19(22)27-14/h3-9,21H,1-2H3 7-hydroxy-6-methoxy-3-(6-methoxy-2-oxochromen-7-yl)oxychromen-2-one 382.07 46185598 CHEMBL1088582 BXGC0043112 2-Methoxy-4-[(E)-2-(5-Methoxy-2,2-Dimethylchromen-7-Yl)Ethenyl]Phenol C21H22O4 AVURBDQHFAMVEO-AATRIKPKSA-N COc1cc(/C=C/c2ccc(c(c2)OC)O)cc2c1C=CC(O2)(C)C InChI=1S/C21H22O4/c1-21(2)10-9-16-18(23-3)12-15(13-19(16)25-21)6-5-14-7-8-17(22)20(11-14)24-4/h5-13,22H,1-4H3/b6-5+ 2-methoxy-4-[(E)-2-(5-methoxy-2,2-dimethylchromen-7-yl)ethenyl]phenol 338.15 10520980 50241697 CHEMBL463598 BXGC0043113 n.a C27H42O13 XNIRCYGLGZSLPW-JMYXUZGCSA-N C/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OC[C@H]1[C@@H](C[C@H]([C@@H]1C)O)[C@@H](CO)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H42O13/c1-5-14-16(7-21(31)37-10-17-13(3)19(30)6-15(17)12(2)8-28)18(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)20(9-29)39-27/h5,11-13,15-17,19-20,22-24,26-30,32-34H,6-10H2,1-4H3/b14-5+/t12-,13-,15+,16+,17-,19-,20-,22-,23+,24-,26+,27+/m1/s1 574.26 BXGC0043114 n.a C10H10O2 XNCRUNXWPDJHGV-UHFFFAOYSA-M CC(=Cc1ccccc1)C(=O)[O-] InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/p-1 2-methyl-3-phenylprop-2-enoate 161.06 BXGC0043115 Khusene C15H24 VBZRHXLPRWBPEH-ZGFBFQLVSA-N C[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13+,15-/m0/s1 204.19 12304853 BXGC0043116 methyl cinnamate C10H10O2 CCRCUPLGCSFEDV-BQYQJAHWSA-N COC(=O)/C=C/c1ccccc1 InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+ methyl (E)-3-phenylprop-2-enoate 162.07 637520 CHEMBL55060 BXGC0043117 Senbusine B C23H37NO7 KBMFYKIWLRISGA-WEHMTGRVSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@]2([C@H]4C[C@@H]([C@@H]2O)[C@H]([C@@H]1O)OC)O)O)O InChI=1S/C23H37NO7/c1-4-24-9-20(10-30-2)6-5-15(25)21-13(20)8-12(17(21)24)22(28)19(27)16(31-3)11-7-14(21)23(22,29)18(11)26/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13-,14+,15+,16-,17-,18+,19+,20+,21+,22-,23+/m1/s1 439.26 101465272 BXGC0043118 Tigloylgomisin O C28H34O8 PLKFSXFJGNZAER-VDJLVHAZSA-N C/C=C(/C(=O)O[C@@H]1[C@@H](C)[C@@H](C)Cc2c(c3c1cc(OC)c(c3OC)OC)c(OC)c1c(c2)OCO1)\C InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-20-25(35-13-34-20)26(32-7)21(17)22-18(23)12-19(30-5)24(31-6)27(22)33-8/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9+/t15-,16-,23+/m0/s1 498.23 5318776 BXGC0043119 Campesteryl-D-glucoside C34H58O6 FWNZEKQVBDXWKA-NJFOSAQPSA-N OC[C@H]1O[C@@H](OC2CCC3(C(=CCC4C3CCC3(C4CCC3C(CCC(C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H58O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h9,19-21,23-32,35-38H,7-8,10-18H2,1-6H3/t20?,21?,23?,24?,25?,26?,27?,28-,29-,30+,31-,32-,33?,34?/m1/s1 (2R,3R,4S,5S,6R)-2-[[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 562.42 11968746 BXGC0043120 3,4,4-Trimethyl-2-hexene C9H18 WDLGLTFOBAKTPU-SOFGYWHQSA-N C/C=C(/C(CC)(C)C)\C InChI=1S/C9H18/c1-6-8(3)9(4,5)7-2/h6H,7H2,1-5H3/b8-6+ (E)-3,4,4-trimethylhex-2-ene 126.14 5369064 BXGC0043121 Margocilin C20H28O3 UXBNUAGRXXTYEY-CMKODMSKSA-N CC(c1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CC[C@@H](C3(C)C)O)C InChI=1S/C20H28O3/c1-11(2)12-8-13-14(9-15(12)21)20(5)7-6-18(23)19(3,4)17(20)10-16(13)22/h8-9,11,17-18,21,23H,6-7,10H2,1-5H3/t17-,18-,20+/m0/s1 (2S,4aS,10aR)-2,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 316.2 101529198 BXGC0043122 corynoxeine C22H26N2O4 MUVGVMUWMAGNSY-LSWCLGNZSA-N CO/C=C(\[C@H]1C[C@@H]2N(CC1C=C)CC[C@]12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14?,15-,19-,22-/m0/s1 methyl (E)-2-[(3S,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 382.19 102117107 BXGC0043123 12-O-Acetylphorbol-13-tigliate C27H36O8 XKHUBMMYSWHMHN-ZMIJIPAXSA-N OCC1=CC2C3C([C@]3(OC(=O)/C(=C\C)/C)[C@@H]([C@H]([C@@]2(C2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C)(C)C InChI=1S/C27H36O8/c1-8-13(2)23(31)35-27-20(24(27,6)7)18-10-17(12-28)11-25(32)19(9-14(3)21(25)30)26(18,33)15(4)22(27)34-16(5)29/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3/b13-8-/t15-,18?,19?,20?,22-,25-,26-,27-/m1/s1 488.24 6451045 BXGC0043124 n.a C23H39NO UJGXCOFZMJCRLN-SBVJFDTMSA-N O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/t15-,17-,18+,19+,20+,21+,22-,23+/m0/s1 345.3 BXGC0043125 Taxifolin C15H12O7 CXQWRCVTCMQVQX-UHFFFAOYSA-N Oc1cc2OC(c3ccc(c(c3)O)O)C(C(=O)c2c(c1)O)O InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 471 CHEMBL337309 BXGC0043126 Nicardipine C26H29N3O6 ZBBHBTPTTSWHBA-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate 479.21 4474 DB00622 50101815 CHEMBL1484 BXGC0043127 2-(4-Hydroxyphenyl)-3-[[2-O-(4-O-acetyl-alpha-L-rhamnopyranosyl)-6-O-alpha-L-rhamnopyranosyl-beta-D-galactopyranosyl]oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one C35H42O20 WZIYVRVDHAJTMI-SATPLBJTSA-N CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C35H42O20/c1-11-21(40)24(43)27(46)33(49-11)48-10-19-22(41)25(44)32(55-34-28(47)26(45)29(12(2)50-34)51-13(3)36)35(53-19)54-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11-, [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate 782.23 10700439 BXGC0043128 (8beta,10beta,14alpha)-6beta,7beta-Bis(benzoyloxy)-3beta,5alpha-dihydroxy-12,16-epoxycassa-12,15-dien-19-oic acid C34H36O9 VTLVDCBXQBNNSN-GLRYWNFZSA-N O=C(c1ccccc1)O[C@@H]1[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@@H]1OC(=O)c1ccccc1)(O)[C@@](C)(C(=O)O)[C@H](CC2)O)C InChI=1S/C34H36O9/c1-19-22-15-17-41-24(22)18-23-26(19)27(42-29(36)20-10-6-4-7-11-20)28(43-30(37)21-12-8-5-9-13-21)34(40)32(23,2)16-14-25(35)33(34,3)31(38)39/h4-13,15,17,19,23,25-28,35,40H,14,16,18H2,1-3H3,(H,38,39)/t19-,23-,25-,26-,27+,28+,32+,33+,34-/m0/ (3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-5,6-dibenzoyloxy-3,4a-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 588.24 10698605 BXGC0043129 n.a C15H19ClO2 OMTXVTRMPMAOCK-CYBMUJFWSA-N ClCCc1c(C)cc2c(c1C)C(=O)C([C@@H]2O)(C)C InChI=1S/C15H19ClO2/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,17H,5-6H2,1-4H3/t13-/m1/s1 (3R)-6-(2-chloroethyl)-3-hydroxy-2,2,5,7-tetramethyl-3H-inden-1-one 266.11 23260004 BXGC0043130 (1S,2R,4R,8R)-p-Menthane-2,8,9-triol C10H20O3 QOYJDVFOAJUXAR-JLIMGVALSA-N OC[C@@]([C@@H]1CC[C@@H]([C@@H](C1)O)C)(O)C InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8+,9+,10-/m0/s1 (2R)-2-[(1R,3R,4S)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol 188.14 21593208 BXGC0043131 gamma-Calacorene C15H20 YLIAZCIBLKJTKN-LBPRGKRZSA-N Cc1ccc2c(c1)C(=CC[C@@H]2C)C(C)C InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7-10,12H,6H2,1-4H3/t12-/m0/s1 (1S)-1,6-dimethyl-4-propan-2-yl-1,2-dihydronaphthalene 200.16 14038842 BXGC0043132 Petunidin-3-arabinoside C21H20O11 XYWFSSFJPFAYCA-KZCJGOGDSA-O COc1cc(cc(c1O)O)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1/t13-,18-,19+,21-/m0/s1 (2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol 450.12 6325802 BXGC0043133 n.a C33H40O20 ZKLZXRYXKRWGQP-OOHXBAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)53-30-25(44)20(39)10(2)49-33(30)47-8-17-21(40)24(43)27(46)32(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-, 756.21 BXGC0043134 7alpha,15-dihydroxydehydroabietic acid C20H28O4 ALGYTGOYQATWBA-XNFNUYLZSA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15-,16-,19-,20-/m1/s1 (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 332.2 12047563 CHEMBL452778 BXGC0043135 taxumairol F C30H42O13 IPUWXKDQBBTGBE-RRHJOLCQSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)C)OC3)OC(=O)C InChI=1S/C30H42O13/c1-13-19(36)11-30(37)26(43-18(6)35)24-28(9,20(39-14(2)31)10-21(40-15(3)32)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29+,30+/m0/s1 610.26 10651372 BXGC0043136 n.a C31H50O2 OKILVWSNJYSCMZ-ZDLGJSOLSA-N OC[C@H](C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3/t21-,22-,23-,24-,25+,28-,29+,30-,31+/m1/s1 454.38 BXGC0043137 Silibinin C25H22O10 SEBFKMXJBCUCAI-DBMPWETRSA-N OCC1Oc2ccc(cc2OC1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 3086637 CHEMBL9509 BXGC0043138 n.a C30H40O7 QDVSQQYDMLUPGR-YBBSOBOGSA-N COC(=O)C[C@@H]1C(=O)C[C@@H]2[C@H]([C@H]1C)[C@@H](O)[C@H]([C@@]1([C@]2(C)CCCC1(C)C)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C30H40O7/c1-18-20(16-24(33)36-5)22(31)17-21-25(18)26(34)27(30(35)28(2,3)14-9-15-29(21,30)4)37-23(32)13-12-19-10-7-6-8-11-19/h6-8,10-13,18,20-21,25-27,34-35H,9,14-17H2,1-5H3/b13-12+/t18-,20-,21+,25-,26+,27+,29+,30+/m0/s1 512.28 BXGC0043139 verticine C27H45NO3 IUKLSMSEHKDIIP-UHFFFAOYSA-N OC1CCC2(C(C1)C(O)CC1C2CC2C1CCC1C2CN2CC(C)CCC2C1(C)O)C InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3 431.34 3727034 BXGC0043140 n.a C29H42O9 RAYDSAOBFLQKKD-COZFBFMZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@@H]2[C@@H](O)C=C3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H42O9/c1-28-7-5-16(37-27-26(35)25(34)24(33)21(12-30)38-27)10-15(28)3-4-17-18(28)6-8-29(2)19(11-20(31)23(17)29)14-9-22(32)36-13-14/h9,11,15-18,20-21,23-27,30-31,33-35H,3-8,10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21-,23+,24-,25+,26-,27-,28+,29-/m1 534.28 BXGC0043141 n.a C10H16 VADWNFZKNBIGHP-UHFFFAOYSA-N CC1(C)C=CC2C1C2(C)C InChI=1S/C10H16/c1-9(2)6-5-7-8(9)10(7,3)4/h5-8H,1-4H3 2,2,6,6-tetramethylbicyclo[3.1.0]hex-3-ene 136.13 578424 BXGC0043142 D-Lombricine C6H15N4O6P GSDBGCKBBJVPNC-SCSAIBSYSA-N NC(=N)NCCOP(=O)(OC[C@H](C(=O)O)N)O InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1 (2R)-2-azaniumyl-3-[2-(diaminomethylideneazaniumyl)ethoxy-oxidophosphoryl]oxypropanoate 270.07 439556 BXGC0043143 Rhein-8-O-beta-D-(6'-oxalyl)-glucopyra-noside C23H18O14 DQJNCXBYABUAPU-ASFVZVPISA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COC(=O)C(=O)O)Oc1cccc2c1C(=O)c1c(C2=O)cc(cc1O)C(=O)O InChI=1S/C23H18O14/c24-10-5-7(20(30)31)4-9-13(10)17(27)14-8(15(9)25)2-1-3-11(14)36-23-19(29)18(28)16(26)12(37-23)6-35-22(34)21(32)33/h1-5,12,16,18-19,23-24,26,28-29H,6H2,(H,30,31)(H,32,33)/t12-,16-,18+,19-,23-/m1/s1 4-hydroxy-9,10-dioxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(oxalooxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid 518.07 11972451 BXGC0043144 Crinasiadine C14H9NO3 NVOXRHIABFKYOT-UHFFFAOYSA-N Oc1nc2ccccc2c2c1cc1OCOc1c2 InChI=1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16) 5H-[1,3]dioxolo[4,5-j]phenanthridin-6-one 239.06 442850 BXGC0043145 Friedelanol C30H52O XCDQFROEGGNAER-PXQSLTQTSA-N O[C@H]1CCC2C(C1C)(C)CCC1C2(C)CC[C@@]2(C1(C)CCC1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20?,21-,22?,23?,24+,26?,27?,28?,29?,30-/m0/s1 (3S,6aS,12aR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol 428.4 10002701 BXGC0043146 threonine C4H4NO3 CPQNVDZMLDAKNR-UHFFFAOYSA-N N=C(C(=O)[O])C(=O)C InChI=1S/C4H4NO3/c1-2(6)3(5)4(7)8/h5H,1H3 2-imino-1-$l^{1}-oxidanylbutane-1,3-dione 115.03 54732694 BXGC0043147 Zedoalactone A C15H22O4 BQDXDGDOYPUUOD-QIRZIZBZSA-N O=C1O[C@H]2C(=C1C)C[C@H]1[C@@H]([C@@](C2)(C)O)CC[C@]1(C)O InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3/t10-,11-,12+,14-,15-/m0/s1 (3aR,5S,5aS,8S,8aS)-5,8-dihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydro-3aH-azuleno[6,5-b]furan-2-one 266.15 15226639 CHEMBL2386516 BXGC0043148 Nordentatin C19H20O4 WYMMNGQSPNWCIK-UHFFFAOYSA-N C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc(=O)cc2)O)(C)C InChI=1S/C19H20O4/c1-6-18(2,3)14-16-11(7-8-13(20)22-16)15(21)12-9-10-19(4,5)23-17(12)14/h6-10,21H,1H2,2-5H3 5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one 312.14 5495613 CHEMBL158309 BXGC0043149 n.a C22H31NO3 XQRWXENQNKKAIJ-HPSJIOROSA-N O[C@@H]1C2OC3C4([C@H]1[C@](C)(CCC4)C1N3CCO1)[C@H]1C32CCC(C(=C)C3)C1 InChI=1S/C22H31NO3/c1-12-11-21-7-4-13(12)10-14(21)22-6-3-5-20(2)16(22)15(24)17(21)26-19(22)23-8-9-25-18(20)23/h13-19,24H,1,3-11H2,2H3/t13?,14-,15+,16-,17?,18?,19?,20+,21?,22?/m1/s1 357.23 22524506 BXGC0043150 cyclohexadienemethanol C7H10O QJPBSJBZCXNNFS-UHFFFAOYSA-N OCC1=CC=CCC1 InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,4,8H,3,5-6H2 cyclohexa-1,3-dien-1-ylmethanol 110.07 11251975 BXGC0043151 Hancinol C22H28O5 JBYGAWPYVWTNRG-XPSRUTDSSA-N C=CCC12C=C(OC)[C@](C(C2=O)C(C1C)c1ccc(c(c1)OC)OC)(C)O InChI=1S/C22H28O5/c1-7-10-22-12-17(27-6)21(3,24)19(20(22)23)18(13(22)2)14-8-9-15(25-4)16(11-14)26-5/h7-9,11-13,18-19,24H,1,10H2,2-6H3/t13?,18?,19?,21-,22?/m0/s1 (2R)-7-(3,4-dimethoxyphenyl)-2-hydroxy-3-methoxy-2,6-dimethyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-8-one 372.19 5317956 BXGC0043152 Alnusdiol C19H22O4 YWQBDYGHWGZJOM-GJZGRUSLSA-N O[C@H]1CCc2ccc(c(c2)c2cc(CC[C@@H](C1)O)ccc2O)O InChI=1S/C19H22O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14-15,20-23H,1-2,5-6,11H2/t14-,15-/m0/s1 314.15 91886681 BXGC0043153 quadrangularic acid G C31H48O7 KALMVCDXDQYBPA-ZZZHHLRKSA-N COC(=O)[C@]1(C)[C@@H](O)C[C@@H]([C@]23[C@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@H](C(=O)O)CC[C@@H](C(=C)C)O)C)O InChI=1S/C31H48O7/c1-17(2)20(32)8-7-18(25(35)36)19-11-12-28(4)21-9-10-22-29(5,26(37)38-6)23(33)15-24(34)31(22)16-30(21,31)14-13-27(19,28)3/h18-24,32-34H,1,7-16H2,2-6H3,(H,35,36)/t18-,19-,20+,21+,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1 532.34 10840004 CHEMBL500032 BXGC0043154 n.a C55H92O23 YLMBQJRKOKVUCP-QVKAQDGOSA-N OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@H]3[C@@]2(C)CC[C@H](C3(C)C)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@ InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)38(62)31(74-49)23-71-47-43(67)37(61)29(21-57)72-47)26-12-17-54(8)35(26)27(59)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)39(63)30(75-50)22-70-25(3)58)77-48-44(68)40(64)36(60)2 1120.6 BXGC0043155 Non-1-yn-5-en-9-aldehyde, 4-carbethoxy- C12H16O3 VIYRDRUEXDYGIG-RMKNXTFCSA-N O=CCC/C=C/C(C(=O)OCC)CC#C InChI=1S/C12H16O3/c1-3-8-11(12(14)15-4-2)9-6-5-7-10-13/h1,6,9-11H,4-5,7-8H2,2H3/b9-6+ ethyl (E)-7-oxo-2-prop-2-ynylhept-3-enoate 208.11 5368199 BXGC0043156 Pulsatilloside B C42H68O14 PVVJZDLOKFUBNE-UGUOGOKGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H]([C@@]5(C)CO)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(55-36)18-53-35-33(50)31(48)29(46)23(17-43)54-35)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(45)39(4,19-44)25(38)10-13-41(26,40)6/h21-36,43-51H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25+,26+,2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9 796.46 10843030 BXGC0043157 Piperkadsin B C24H30O7 SVCDSCSVRZHKRQ-PRTQWILMSA-N C=CCC1(C=C(OC)C(=CC1=O)OC)[C@@H]([C@H](c1ccc(c(c1)OC)OC)OC(=O)C)C InChI=1S/C24H30O7/c1-8-11-24(14-21(30-7)20(29-6)13-22(24)26)15(2)23(31-16(3)25)17-9-10-18(27-4)19(12-17)28-5/h8-10,12-15,23H,1,11H2,2-7H3/t15-,23-,24?/m1/s1 [(1R,2S)-2-(3,4-dimethoxy-6-oxo-1-prop-2-enylcyclohexa-2,4-dien-1-yl)-1-(3,4-dimethoxyphenyl)propyl] acetate 430.2 11510246 CHEMBL498295 BXGC0043158 n.a C9H18O3S6 NGUMVQCHIOFLOU-AYMMMOKOSA-N O[C@@H]1CSSC[C@H](O)CSSC[C@@H](CSSC1)O InChI=1S/C9H18O3S6/c10-7-1-13-14-3-8(11)4-17-18-6-9(12)5-16-15-2-7/h7-12H,1-6H2/t7-,8+,9- 365.96 BXGC0043159 n.a C23H26O8 AZQXQJBTHHOQGP-BXQZJNESSA-N COC(=O)[C@]12CCCC3=C2[C@@H](O[C@@H]1OC(=O)C)C[C@H]([C@@]13C[C@H](OC1=O)c1cocc1)C InChI=1S/C23H26O8/c1-12-9-16-18-15(23(12)10-17(30-20(23)26)14-6-8-28-11-14)5-4-7-22(18,19(25)27-3)21(31-16)29-13(2)24/h6,8,11-12,16-17,21H,4-5,7,9-10H2,1-3H3/t12-,16+,17+,21+,22-,23-/m1/s1 430.16 BXGC0043160 Acerionol C30H46O5 TVWIFBVUGIGCLS-BLAAJRBRSA-N C[C@@H]1CC(O[C@@H]2[C@H]1[C@@]1(C)CCC3=C([C@@]1(C2=O)C)CC[C@@H]1[C@@]2(C3)CC[C@H](O2)C1(C)C)C(C(O)(C)C)O InChI=1S/C30H46O5/c1-16-14-19(24(31)27(4,5)33)34-23-22(16)28(6)12-10-17-15-30-13-11-21(35-30)26(2,3)20(30)9-8-18(17)29(28,7)25(23)32/h16,19-24,31,33H,8-15H2,1-7H3/t16-,19?,20+,21+,22+,23-,24?,28-,29-,30+/m1/s1 486.33 101593159 BXGC0043161 n.a C30H50O2 LJCSNXYUPAISEK-VKQMTCBISA-N O[C@@H](C(=C)C)CC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@@]1([C@@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H50O2/c1-20(2)23(31)13-14-27(5)15-18-30(8)24-11-9-21-22(10-12-25(32)26(21,3)4)29(24,7)17-16-28(30,6)19-27/h9,22-25,31-32H,1,10-19H2,2-8H3/t22-,23-,24+,25+,27-,28+,29+,30-/m1/s1 442.38 BXGC0043162 n.a C30H48O DIFWJJFSELKWGA-WIHPPMSISA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22+,23+,25-,27-,28-,29-,30-/m1/s1 424.37 BXGC0043163 n.a C20H26O4 BRYHBHIVFOXTSH-XVQHICQFSA-N C/C=C(\C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@]1(C)[C@@H](C)CCC2)/C InChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,10,13-14,18H,7-9H2,1-5H3/b11-6-/t13-,14+,18+,20+/m0/s1 330.18 BXGC0043164 Adonifoline C18H23NO7 MYOFCWPLRKBPJD-CDZGDAMASA-N CC1OCC23CC1(O)C(=O)O[C@H]1CCN4[C@H]1C(=CC4)COC(=O)C3(O2)C InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m0/s1 365.15 91746988 BXGC0043165 n.a C31H20O9 WPAWZYUZVMGNLL-UHFFFAOYSA-N Cc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C31H20O9/c1-15-8-21(34)30-24(37)14-27(40-28(30)9-15)17-4-7-25(20(33)10-17)38-19-5-2-16(3-6-19)26-13-23(36)31-22(35)11-18(32)12-29(31)39-26/h2-14,32-35H,1H3 536.11 BXGC0043166 goniotriol C13H14O5 AWCDBKHWVKLXEE-WKSBVSIWSA-N O=C1C=C[C@@H]([C@@H](O1)[C@@H]([C@@H](c1ccccc1)O)O)O InChI=1S/C13H14O5/c14-9-6-7-10(15)18-13(9)12(17)11(16)8-4-2-1-3-5-8/h1-7,9,11-14,16-17H/t9-,11+,12+,13+/m0/s1 (2R,3S)-2-[(1R,2R)-1,2-dihydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one 250.08 125950 CHEMBL482598 BXGC0043167 2-[1-(4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15 C28H38O6 HMVXQIAJBGENDJ-MHYIOVDWSA-N O[C@H]1C=C2[C@@H](O)C=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C)C InChI=1S/C28H38O6/c1-14-12-23(34-25(32)15(14)2)28(5,33)21-8-6-16-24-17(10-11-26(16,21)3)27(4)18(13-20(24)30)19(29)7-9-22(27)31/h7,9,13,16-17,19-21,23-24,29-30,33H,6,8,10-12H2,1-5H3/t16-,17-,19-,20-,21-,23+,24-,26-,27+,28+/m0/s1 (2R)-2-[(1R)-1-[(4S,7R,8S,9S,10R,13S,14S,17S)-4,7-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one 470.27 21679020 CHEMBL463443 BXGC0043168 n.a C34H56O6 ILUZPRRJJSFYEH-JMSKTVKGSA-N OC[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@@H]4CC[C@@H]3[C@@H](/C=C\[C@@H](C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-9,19-21,23-32,35-38H,10-18H2,1-6H3/b8-7-/t20-,21+,23+,24-,25+,26+,27-,28+,29+,30-,31+,32-,33+,34+/m0/s1 560.41 BXGC0043169 n.a C29H34O6 IFUJKMRKVLZNDU-WRXXARNISA-N C=CC(c1c(OC)cc(c2c1O[C@@]13C(=C[C@H]4C[C@@H]1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)(C)C InChI=1S/C29H34O6/c1-9-26(4,5)22-19(33-8)14-18(30)21-23(31)17-12-16-13-20-27(6,7)35-28(25(16)32,11-10-15(2)3)29(17,20)34-24(21)22/h9-10,12,14,16,20,30H,1,11,13H2,2-8H3/t16-,20+,28+,29-/m0/s1 478.24 BXGC0043170 n.a C28H36O11 WQLIJLHOTZWLOJ-IKMUEXBSSA-N CC(=O)OC/C/1=C/[C@@H]2OC(=O)[C@@H]([C@@]2(O)[C@H]([C@@H]2[C@]([C@H](/C=C1)OC(=O)C)(C)[C@H](CCC2=C)OC(=O)C)OC(=O)C)C InChI=1S/C28H36O11/c1-14-8-10-21(36-17(4)30)27(7)22(37-18(5)31)11-9-20(13-35-16(3)29)12-23-28(34,15(2)26(33)39-23)25(24(14)27)38-19(6)32/h9,11-12,15,21-25,34H,1,8,10,13H2,2-7H3/b11-9-,20-12+/t15-,21-,22-,23-,24+,25-,27+,28-/m0/s1 548.23 24762597 BXGC0043171 prosapogenin 1 C47H76O18 DIIKKDUOSDFLTB-RWMZWHKLSA-N O[C@H]1C[C@]2(C(=O)O)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](C)[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC1(C)C)C InChI=1S/C47H76O18/c1-20-30(51)34(55)37(65-38-35(56)31(52)23(48)18-60-38)40(62-20)61-19-24-32(53)33(54)36(57)39(63-24)64-29-12-13-44(6)25(43(29,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)27(49)17-47(22,41(58)59)28(50)16-46(21,45)8/h9,20,22-40,48-57H,10-19H (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5 928.5 44566619 CHEMBL505369 BXGC0043172 1,3,7-Trihydroxy-2,4-Diisoprenylxanthone C23H24O5 CBJCQKZZWUEEQY-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1c(o2)ccc(c1)O)C InChI=1S/C23H24O5/c1-12(2)5-8-15-20(25)16(9-6-13(3)4)23-19(21(15)26)22(27)17-11-14(24)7-10-18(17)28-23/h5-7,10-11,24-26H,8-9H2,1-4H3 1,3,7-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one 380.16 10643491 50346334 CHEMBL1782240 BXGC0043173 Daurichromenic Acid C23H30O4 UYLFTJMQPWWDCW-MVLVPLOLSA-N C/C(=C\CC[C@@]1(C)C=Cc2c(O1)cc(c(c2O)C(=O)O)C)/CCC=C(C)C InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+/t23-/m0/s1 (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid 370.21 6475854 CHEMBL1171643 BXGC0043174 Hydrocofarmine C12H15NO3.BrH VMLDPXIOBIJNAW-UHFFFAOYSA-N COc1c2CN(C)CCc2cc2c1OCO2.Br InChI=1S/C12H15NO3.BrH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H hydron;4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;bromide 221.11 5459345 CHEMBL1569495 BXGC0043175 cimicifugic acid C21H20O11 LIJMMUDJSMCVDJ-SAYRFQENSA-N COc1cc(/C=C/C(=O)O[C@H]([C@](C(=O)O)(Cc2ccc(c(c2)O)O)O)C(=O)O)ccc1O InChI=1S/C21H20O11/c1-31-16-9-11(2-6-14(16)23)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-3-5-13(22)15(24)8-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m0/s1 (2S,3R)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid 448.1 100913813 BXGC0043176 n.a C29H48O HCXVJBMSMIARIN-RBZSUJBNSA-N CC[C@@H](C(C)C)/C=C\[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8-/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m0/s1 412.37 BXGC0043177 n.a C27H34O13 YHULFFXHTFMKEF-VXLHLEPLSA-N OC[C@H]1C(=O)OC[C@H]2[C@@H]1CC=C2CO[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H34O13/c1-35-18-7-13(8-19(36-2)22(18)30)3-6-21(29)37-12-20-23(31)24(32)25(33)27(40-20)39-10-14-4-5-15-16(9-28)26(34)38-11-17(14)15/h3-4,6-8,15-17,20,23-25,27-28,30-33H,5,9-12H2,1-2H3/b6-3+/t15-,16-,17-,20-,23-,24+,25-,27-/m1/s1 [(2R,3S,4S,5R,6R)-6-[[(4S,4aS,7aS)-4-(hydroxymethyl)-3-oxo-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 566.2 44253992 CHEMBL1078908 BXGC0043178 3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol C13H8Br4O3 KMQWWGLIGSFYAT-UHFFFAOYSA-N COc1c(cc(cc1Br)Br)Oc1c(O)cc(cc1Br)Br InChI=1S/C13H8Br4O3/c1-19-13-9(17)3-7(15)5-11(13)20-12-8(16)2-6(14)4-10(12)18/h2-5,18H,1H3 3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol 527.72 11455391 CHEMBL454696 BXGC0043179 Dauricinoline C37H42N2O6 OMFKIOLXDGQKCF-PBBFAOSKSA-N COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)CC1N(C)CCc2c1cc(OC)c(c2)O)C InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-34(42-3)33(41)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31?/m1/s1 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol 610.3 5316319 BXGC0043180 lucidin 3-O-beta-primveroside C26H28O14 NVKNRXOMCYTFJF-WFLOGZPDSA-N OCc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1 1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione 564.15 160180 CHEMBL521217 BXGC0043181 Lespecyrtin F2 C25H26O5 LGLLDPCJEPLYCU-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)OCc1c2oc2c1cc(c(c2CC=C(C)C)O)O)C InChI=1S/C25H26O5/c1-13(2)5-7-15-9-18-22(11-20(15)26)29-12-19-17-10-21(27)23(28)16(8-6-14(3)4)24(17)30-25(18)19/h5-6,9-11,26-28H,7-8,12H2,1-4H3 2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol 406.18 25208758 CHEMBL551908 BXGC0043182 n.a C35H54O14 GRCYPVCUUUYXBK-UWDRNDSISA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H54O14/c1-16-29(49-31-27(41)25(39)24(38)22(14-36)48-31)26(40)28(42)30(46-16)47-18-4-8-32(2)20-5-9-33(3)19(17-12-23(37)45-15-17)7-11-35(33,44)21(20)6-10-34(32,43)13-18/h12,16,18-22,24-31,36,38-44H,4-11,13-15H2,1-3H3/t16-,18-,19+,20-,21+,22+,24+ 698.35 BXGC0043183 Bauhiniastatin 3 C17H16O5 ONNAYQNJOKQYOH-UHFFFAOYSA-N COc1cc2C=Cc3c(Oc2c(c1C)O)c(O)ccc3OC InChI=1S/C17H16O5/c1-9-14(21-3)8-10-4-5-11-13(20-2)7-6-12(18)17(11)22-16(10)15(9)19/h4-8,18-19H,1-3H3 3,7-dimethoxy-2-methylbenzo[b][1]benzoxepine-1,10-diol 300.1 11623581 CHEMBL510988 BXGC0043184 vinylbornene C12H18 DNDLHRMVKMCSOS-UHFFFAOYSA-N C=CC1=CC2C(C1(C)CC2)(C)C InChI=1S/C12H18/c1-5-9-8-10-6-7-12(9,4)11(10,2)3/h5,8,10H,1,6-7H2,2-4H3 3-ethenyl-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene 162.14 576719 BXGC0043185 Radicamine A C12H17NO5 NEAQPVOYHYPSER-FAQVLOEFSA-N OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)c1ccc(c(c1)O)OC InChI=1S/C12H17NO5/c1-18-9-3-2-6(4-8(9)15)10-12(17)11(16)7(5-14)13-10/h2-4,7,10-17H,5H2,1H3/t7-,10-,11-,12-/m1/s1 (2R,3R,4R,5R)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol 255.11 44569922 CHEMBL468063 BXGC0043186 12-Hydroxy-2,3-dihydroeuparin C13H14O4 KPJMESMRKLJVPB-LBPRGKRZSA-N OCC(=C)[C@H]1Oc2c(C1)cc(c(c2)O)C(=O)C InChI=1S/C13H14O4/c1-7(6-14)12-4-9-3-10(8(2)15)11(16)5-13(9)17-12/h3,5,12,14,16H,1,4,6H2,2H3/t12-/m0/s1 1-[(2S)-6-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone 234.09 10036992 CHEMBL462941 BXGC0043187 (z)-1,8-pentadecadiene C15H28 PQWPWUNWPDVJAA-PFONDFGASA-N CCCCCC/C=C\CCCCCC=C InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3,14-15H,1,4-13H2,2H3/b15-14- 208.22 14556997 BXGC0043188 n.a C30H48O4 XKYZQPLLLQGSRQ-APCIVXMWSA-N CC([C@@H]1CC[C@]2([C@H]1C1=CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O)C InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t18-,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 (1S,3aS,5aS,5bR,7aR,9R,10R,11aR,11bR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid 472.36 91440115 CHEMBL4215777 BXGC0043189 5-Hydroxy-4-nor-3-oxa-5alpha-cholestan-2-one C25H42O3 KVRPOGNHSWYTJZ-ZHBAEEMKSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@]2([C@]1(C)CC(=O)O2)O)C)C InChI=1S/C25H42O3/c1-16(2)7-6-8-17(3)19-9-10-20-18-11-14-25(27)24(5,15-22(26)28-25)21(18)12-13-23(19,20)4/h16-21,27H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,23-,24-,25-/m1/s1 (3aR,3bS,5aR,6R,8aS,8bS,10aR)-10a-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e][1]benzofuran-2-one 390.31 11079680 BXGC0043190 mussaenoside C17H26O10 XBGJTRDIWPEIMG-DUMNYRKASA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1 methyl (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 390.15 182423 CHEMBL3622811 BXGC0043191 CHLOROGENIC ACID C16H18O9 CWVRJTMFETXNAD-NCZKRNLISA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1 (1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 9476 CHEMBL3186431 BXGC0043192 Calyxin B C35H34O8 LPRJKEYEZOKENY-VKTVXKIRSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@@H]1C[C@H](CCc2ccc(cc2)O)O[C@@H](C1)c1ccc(cc1)O InChI=1S/C35H34O8/c1-42-32-20-30(40)33(35(41)34(32)29(39)17-7-22-4-12-26(37)13-5-22)24-18-28(16-6-21-2-10-25(36)11-3-21)43-31(19-24)23-8-14-27(38)15-9-23/h2-5,7-15,17,20,24,28,31,36-38,40-41H,6,16,18-19H2,1H3/b17-7+/t24-,28+,31+/m1/s1 (E)-1-[2,4-dihydroxy-3-[(2S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 582.23 11635614 CHEMBL447717 BXGC0043193 Discretine N-Oxide C20H23NO5 VVJSPQNTUBTZOK-BJQOMGFOSA-N COc1cc2C[C@H]3c4cc(OC)c(cc4CCN3(=O)Cc2cc1OC)O InChI=1S/C20H23NO5/c1-24-18-10-15-12(7-17(18)22)4-5-21(23)11-14-9-20(26-3)19(25-2)8-13(14)6-16(15)21/h7-10,16,22H,4-6,11H2,1-3H3/t16-,21?/m0/s1 (13aS)-2,10,11-trimethoxy-7-oxido-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-ol 357.16 25147610 CHEMBL456615 BXGC0043194 Salsolidin C12H17NO2 HMYJLVDKPJHJCF-MRVPVSSYSA-N COc1cc2[C@@H](C)NCCc2cc1OC InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3/t8-/m1/s1 (1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline 207.13 7061238 50014636 CHEMBL1190131 BXGC0043195 5'-Demethoxydaphneticin C19H16O7 BROWXLHOQNBXKJ-RDJZCZTQSA-N OC[C@@H]1Oc2ccc3c(c2O[C@H]1c1ccc(c(c1)OC)O)oc(=O)cc3 InChI=1S/C19H16O7/c1-23-14-8-11(2-5-12(14)21)17-15(9-20)24-13-6-3-10-4-7-16(22)25-18(10)19(13)26-17/h2-8,15,17,20-21H,9H2,1H3/t15-,17-/m0/s1 (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 356.09 102508666 BXGC0043196 (2R,2'R)-2alpha-(3,4,5-Trihydroxyphenyl)-2'alpha-(3,4-dihydroxyphenyl)-4beta,8'-bichroman-3alpha,3'beta,5,5',7,7'-hexol C30H26O13 ZYDDITZPGFXQSD-JBOGGYFWSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25+,27+,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 594.14 13831060 BXGC0043197 Aglatomin B C22H34O4 CEMIELPQKCGKKJ-COVGNLSFSA-N CO[C@@H]1C[C@@]2(C)[C@H](C[C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=O)O[C@@H]2C=C)C InChI=1S/C22H34O4/c1-5-19-21(2)9-8-15-14(16(21)11-20(24)26-19)7-6-13-10-17(23)18(25-4)12-22(13,15)3/h5,13-19,23H,1,6-12H2,2-4H3/t13-,14+,15-,16-,17-,18+,19+,21-,22-/m0/s1 (1R,4aS,4bR,6aS,8S,9R,10aS,10bS,12aS)-1-ethenyl-8-hydroxy-9-methoxy-10a,12a-dimethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]isochromen-3-one 362.25 15485742 BXGC0043198 cannabigerolic acid C22H32O4 SEEZIOZEUUMJME-FOWTUZBSSA-N CCCCCc1cc(O)c(c(c1C(=O)O)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+ 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid 360.23 6449999 CHEMBL463843 BXGC0043199 Tuberclariol A C15H20O3 FEBNZIAHNAHIEF-JTQLQIEISA-N OCC(c1ccc2c(c1C)[C@@H](C)CC=C2)(CO)O InChI=1S/C15H20O3/c1-10-4-3-5-12-6-7-13(11(2)14(10)12)15(18,8-16)9-17/h3,5-7,10,16-18H,4,8-9H2,1-2H3/t10-/m0/s1 2-[(8S)-1,8-dimethyl-7,8-dihydronaphthalen-2-yl]propane-1,2,3-triol 248.14 44555346 BXGC0043200 presenegenin C30H46O7 VGTALXLMFZXQSK-XIZCRSLYSA-N OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O)O)CC(CC3)(C)C)C(=O)O InChI=1S/C30H46O7/c1-25(2)10-11-29(24(36)37)12-13-30(16-31)17(18(29)14-25)6-7-20-26(3)15-19(32)22(33)28(5,23(34)35)21(26)8-9-27(20,30)4/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/t18-,19-,20+,21+,22-,26+,27+,28-,29-,30-/m0/s1 (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 518.32 21594224 BXGC0043201 Neosilyhermin B C25H22O9 ODFCTVKAFKIYJI-ICEPTDCXSA-N OCC1c2c(ccc(c2OC1c1ccc(c(c1)OC)O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3/t14?,19-,24?/m0/s1 (2S)-5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydrochromen-4-one 466.13 42607998 BXGC0043202 1,5-O-Trans-Dicaffeoylquinic Acid C25H24O12 YDDUMTOHNYZQPO-PSEXTPKNSA-N O=C(O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 (1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid 516.13 6474640 CHEMBL478574 BXGC0043203 salvianolic acid C C26H20O10 GCJWPRRNLSHTRY-VURDRKPISA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1cc(o2)c1ccc(c(c1)O)O)O InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1 (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid 492.11 13991590 CHEMBL4077922 BXGC0043204 n.a C20H32O4 SORDASWZVRTIAH-RHKDIGOASA-N C/C=C(/[C@H]1O[C@]2([C@H]([C@@H]1O)[C@@]1(C)C(=O)CCC([C@H]1[C@@H](C2)O)(C)C)C)\C InChI=1S/C20H32O4/c1-7-11(2)15-14(23)17-19(5,24-15)10-12(21)16-18(3,4)9-8-13(22)20(16,17)6/h7,12,14-17,21,23H,8-10H2,1-6H3/b11-7+/t12-,14-,15-,16-,17+,19-,20+/m1/s1 336.23 BXGC0043205 1-(Isopropylidene)-4beta,7-dimethyl 1,2,3,4,4a,5,8,8abeta-octahydronaphthalene-4abeta-ol C15H24O VXQLDLRZLVFYFR-BPLDGKMQSA-N CC1=CC[C@@]2([C@H](C1)C(=C(C)C)CC[C@H]2C)O InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h7,12,14,16H,5-6,8-9H2,1-4H3/t12-,14-,15-/m1/s1 (4aR,5R,8aR)-2,5-dimethyl-8-propan-2-ylidene-1,4,5,6,7,8a-hexahydronaphthalen-4a-ol 220.18 15894371 BXGC0043206 Gramniphenol C C20H20O6 FJRLGZIVEMDILD-SFHVURJKSA-N OCCC(=O)c1c(O)ccc(c1OC)[C@@H]1C=Cc2c(O1)ccc(c2)OC InChI=1S/C20H20O6/c1-24-13-4-8-17-12(11-13)3-7-18(26-17)14-5-6-15(22)19(20(14)25-2)16(23)9-10-21/h3-8,11,18,21-22H,9-10H2,1-2H3/t18-/m0/s1 3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one 356.13 71579376 CHEMBL2333777 BXGC0043207 n.a C78H124O37 NRPDOXMRXGZXFL-WVDJBMDTSA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)OC[C@@H]1O[C@H](OC(=O)[C@]23CCC(C[C@H]3C3=CC[C@@H]4[C@]([C@@]3(C[C@@H]2O)C)(C)CC[C@@H]2[C@@]4(C)CC[C@@H](C2(C)C)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(C InChI=1S/C78H124O37/c1-11-74(7,100)18-12-13-33(25-79)63(98)101-30-40-50(89)52(91)62(114-67-57(96)53(92)59(32(2)107-67)111-66-58(97)60(39(83)29-104-66)112-64-54(93)46(85)36(80)26-102-64)70(109-40)115-71(99)78-22-21-72(3,4)23-35(78)34-14-15-43-75(8)19-17-45 1652.78 BXGC0043208 GENTIRIGEOSIDE D C36H60O13 KLVZORPHMPDCPQ-QFINJNEBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(C[C@H](O)[C@@H]([C@](O2)(C)CO)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O13/c1-31-11-10-24(48-29-27(43)26(42)25(41)21(15-37)47-29)32(2,16-38)22(31)9-13-34(4)23(31)7-6-18-19(8-12-33(18,34)3)36(30(45)46)14-20(40)28(44)35(5,17-39)49-36/h18-29,37-44H,6-17H2,1-5H3,(H,45,46)/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27-,2 (2S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenant 700.4 44422967 CHEMBL223242 BXGC0043209 5-Hydroxy-7,8-Dimethoxyflavanone C17H16O5 VPGMCCIECGDASG-UHFFFAOYSA-N COc1c(OC)cc(c2c1OC(CC2=O)c1ccccc1)O InChI=1S/C17H16O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-7,9,13,19H,8H2,1-2H3 5-hydroxy-7,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one 300.1 13963770 CHEMBL1082119 BXGC0043210 Neryl 6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside C22H38O10 YZJBMONDZNACEV-BFDALBJMSA-N C/C(=C/CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/CCC=C(C)C InChI=1S/C22H38O10/c1-11(2)6-5-7-12(3)8-9-29-21-20(28)18(26)16(24)14(32-21)10-30-22-19(27)17(25)15(23)13(4)31-22/h6,8,13-28H,5,7,9-10H2,1-4H3/b12-8-/t13-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 462.25 15612566 BXGC0043211 Wyerone C15H14O4 NQZCQIDFBYCBAU-JHGYFVHDSA-N CC/C=C\C#CC(=O)c1ccc(o1)/C=C/C(=O)OC InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9+ methyl (E)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate 258.09 643733 BXGC0043212 1,3-Bis-(4-Hydroxy-Benzyl)-4-Methoxy-9,10-Dihydro-Phenanthrene-2,7-Diol C29H26O5 PSMMTBXFDLTZQF-UHFFFAOYSA-N COc1c(Cc2ccc(cc2)O)c(O)c(c2c1c1ccc(cc1CC2)O)Cc1ccc(cc1)O InChI=1S/C29H26O5/c1-34-29-26(15-18-4-9-21(31)10-5-18)28(33)25(14-17-2-7-20(30)8-3-17)24-12-6-19-16-22(32)11-13-23(19)27(24)29/h2-5,7-11,13,16,30-33H,6,12,14-15H2,1H3 1,3-bis[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 454.18 44392564 CHEMBL181587 BXGC0043213 n.a C48H76O19 HOLQVKHMRPVKIZ-LFLZMPDASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H]([C@H](O3)OC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O19/c1-20-10-15-48(67-42(20)58-7)21(2)32-29(66-48)17-28-26-9-8-24-16-25(11-13-46(24,5)27(26)12-14-47(28,32)6)61-45-41(65-43-37(55)35(53)33(51)22(3)60-43)39(57)40(30(18-49)62-45)64-44-38(56)36(54)34(52)31(63-44)19-59-23(4)50/h8,20-22,25-45,4 956.5 BXGC0043214 [(6As,9R)-7-Methyl-6,6A,8,9-Tetrahydro-4H-Indolo[4,3-Fg]Quinoline-9-Yl]Methanol C16H18N2O BIXJFIJYBLJTMK-BMIGLBTASA-N OC[C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15+/m1/s1 [(6aS,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]methanol 254.14 6604277 CHEMBL1331189 BXGC0043215 inophyllum B C25H24O5 BXENDTPSKAICGV-ZMOMAAQPSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@@H]([C@@H]1C)O)oc(=O)cc3c1ccccc1)(C)C InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m1/s1 404.16 455249 CHEMBL422798 BXGC0043216 (R)-N-Methylcoclaurine C18H21NO3 BOKVLBSSPUTWLV-MRXNPFEDSA-O COc1cc2CC[NH+]([C@@H](c2cc1O)Cc1ccc(cc1)O)C InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol 300.16 6971067 BXGC0043217 (R)-N-Methylcoclaurine C18H21NO3 BOKVLBSSPUTWLV-MRXNPFEDSA-N COc1cc2CCN([C@@H](c2cc1O)Cc1ccc(cc1)O)C InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m1/s1 (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 299.15 440595 BXGC0043218 Vitexdoin E C19H16O6 WFANYWPAAJRIFF-UHFFFAOYSA-N COc1cc2c(O)c(C=O)cc(c2cc1O)c1ccc(c(c1)OC)O InChI=1S/C19H16O6/c1-24-17-6-10(3-4-15(17)21)12-5-11(9-20)19(23)14-8-18(25-2)16(22)7-13(12)14/h3-9,21-23H,1-2H3 1,6-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde 340.09 44479221 CHEMBL1078524 BXGC0043219 Vomicine C22H24N2O4 ZMTYENXGROJCEA-UHFFFAOYSA-N CN1CCC23C(=O)CC4C(=CCOC5C4C2N(c2c3cccc2O)C(=O)C5)C1 InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3 380.17 633307 BXGC0043220 n.a C38H44O12 TZYOKXQYQQXUCI-BUUZRMBISA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O)O InChI=1S/C38H44O12/c1-8-36(6)19-24(49-32(43)22-15-11-9-12-16-22)27-37(7)28(25(41)30(48-21(3)40)38(27,46)34(36)45)35(4,5)29(42)26(47-20(2)39)31(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26+,27-,28+,29-,30-,31+,36+,37-,38- [(2R,4R,4aS,4bS,5R,6S,7S,8aS,9S,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-7,9,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 10101175 BXGC0043221 1-O,4-O,6-O-Trigalloyl-alpha-D-glucopyranose C27H24O18 SUAXOYITDJNGFM-HDCOVYJKSA-N O[C@H]1[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27-/m1/s1 [(2R,3S,4R,5R,6R)-4,5-dihydroxy-3,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.1 10349127 CHEMBL1159462 BXGC0043222 n.a C16H26O8 KGZIIQVXEHGOPU-YVBKUFDYSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](CO)CC3)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H26O8/c1-7-6-22-15(11-8(4-17)2-3-9(7)11)24-16-14(21)13(20)12(19)10(5-18)23-16/h6,8-21H,2-5H2,1H3/t8-,9-,10+,11-,12+,13-,14+,15+,16-/m1/s1 346.16 BXGC0043223 chikusetsusaponinIII C47H80O17 FHZQVYXEBNNIOP-HUGMCNGHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]3O[C@@H](O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]4([C@@H]5C[C@@H](O)[C@H]5[C@@]4(C)CC[C@@H]5[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]3O)O)O)OC[C@H]([C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-40-37(56)36(55)34(53)27(62-40)21-60-42-39(32(51)25(50)20-59-42)64-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopen 916.54 90470886 BXGC0043224 n.a C21H36O2 NNPKCOMNQNWPNS-GDWUOILNSA-N CCCCCCCC/C=C\CCCCCCC1=C[C@@H](OC1=O)C InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h10-11,18-19H,3-9,12-17H2,1-2H3/b11-10-/t19-/m0/s1 320.27 BXGC0043225 n.a C88H138O38 JZWICBROGGTPEB-IMDRCKTASA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)O[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O)[C@H](O[C@H]([C@@H]1O)COC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)OC(=O)[C@]12CCC(C[C@H]2C2=CC[C@@H]3[C@@]([C@@]2 InChI=1S/C88H138O38/c1-14-83(9,109)24-16-18-40(3)71(106)111-38-50-58(98)68(121-72(107)42(33-89)19-17-25-84(10,110)15-2)70(125-76-64(104)60(100)66(41(4)117-76)122-75-65(105)67(48(93)37-114-75)123-73-61(101)54(94)45(90)34-112-73)79(119-50)126-80(108)88-30-2 1802.89 BXGC0043226 Rugosin D C82H58O52 LELFYNPFJFAEND-AZVDGKHKSA-N Oc1cc(C(=O)O[C@@H]2OC3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)cc(O)c(c4O)O)O)O)c(c(c1O)O)Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H](C3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1 InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-6 1874.19 118701701 BXGC0043227 (12Z)-8-Hydroxylabda-12,14-diene-19-al C20H32O2 ULTPVZGRCYQODX-PWYOGPCMSA-N C=C/C(=C\C[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O)/C InChI=1S/C20H32O2/c1-6-15(2)8-9-17-19(4)12-7-11-18(3,14-21)16(19)10-13-20(17,5)22/h6,8,14,16-17,22H,1,7,9-13H2,2-5H3/b15-8-/t16-,17+,18+,19-,20+/m0/s1 (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde 304.24 101412319 BXGC0043228 13alpha-acetoxypukalide C23H26O8 WJKBXPONHMNWTM-ODLNTGJHSA-N COC(=O)c1cc2oc1C[C@@H](C[C@@H](OC(=O)C)C1=C[C@H](C[C@@]3([C@@H]2O3)C)OC1=O)C(=C)C InChI=1S/C23H26O8/c1-11(2)13-6-17(28-12(3)24)15-8-14(29-22(15)26)10-23(4)20(31-23)19-9-16(21(25)27-5)18(7-13)30-19/h8-9,13-14,17,20H,1,6-7,10H2,2-5H3/t13-,14-,17-,20-,23-/m1/s1 430.16 44583999 CHEMBL465178 BXGC0043229 Acetyl Acetate C4H6O3 WFDIJRYMOXRFFG-UHFFFAOYSA-N CC(=O)OC(=O)C InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3 acetyl acetate 102.03 7918 CHEMBL1305819 BXGC0043230 Glabranin C20H20O4 DAWSYIQAGQMLFS-SFHVURJKSA-N CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O)C InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 324.14 124049 26663 CHEMBL253998 BXGC0043231 Isohumulone, trans- C21H30O5 QARXXMMQVDCYGZ-BTYIYWSLSA-N CC(CC(=O)C1=C(O)[C@@]([C@H](C1=O)CC=C(C)C)(O)C(=O)CC=C(C)C)C InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21-/m0/s1 (4R,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one 362.21 58473839 BXGC0043232 3,7,8-tri-O-methylellagic acid C17H12O8 LXEQIOGTMDLLEC-UHFFFAOYSA-N COc1c(OC)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3 344.05 5281860 CHEMBL451476 BXGC0043233 n.a C25H30O7 ZKKGYEOMZNZTOJ-WBPRFABPSA-N OC[C@H]([C@@H](Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)CC=C(C)C)C InChI=1S/C25H30O7/c1-13(2)4-5-15(14(3)12-26)8-18-20(29)10-21(30)24-22(31)11-23(32-25(18)24)17-7-6-16(27)9-19(17)28/h4,6-7,9-10,14-15,23,26-30H,5,8,11-12H2,1-3H3/t14-,15-,23+/m1/s1 442.2 BXGC0043234 Isosaponarin C27H30O15 SFNFQCXADNWOCI-KETMJRJWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(41-15)18-12(31)6-14-17(21(18)34)11(30)5-13(40-14)9-1-3-10(4-2-9)39-27-25(38)23(36)20(33)16(8-29)42-27/h1-6,15-16,19-20,22-29,31-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 594.16 154105 CHEMBL1643081 BXGC0043235 4-Epicommunic acid C20H30O2 YGBZFOQXPOGACY-ONIUZDBUSA-N C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)/C InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20+/m0/s1 (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 302.22 12303810 CHEMBL3402737 BXGC0043236 1,5-dihydroxyanthraquinone C14H8O4 JPICKYUTICNNNJ-UHFFFAOYSA-N Oc1cccc2c1C(=O)c1cccc(c1C2=O)O InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H 1,5-dihydroxyanthracene-9,10-dione 240.04 8328 CHEMBL55761 BXGC0043237 n.a C53H90O7 QCQUFLUHCFYSFG-OPIXHENCSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@H]3CC[C@@]3([C@H]4CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C53H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,25-27,37-39,41-46,48-51,55-57H,8-15,18-24,2 838.67 BXGC0043238 Obtusin C18H16O7 CFLNHFUPWNRWJA-UHFFFAOYSA-N COc1c(OC)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1OC)O)C InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione 344.09 155380 50133046 CHEMBL511524 BXGC0043239 neoechinulin A C19H21N3O2 MYRPIYZIAHOECW-SAIXKJTDSA-N C=CC(c1[nH]c2c(c1/C=C/1\N=C(O)[C@@H](N=C1O)C)cccc2)(C)C InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-/t11-/m0/s1 (3S,6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione 323.16 9996305 CHEMBL400768 BXGC0043240 n.a C27H38O5 RUECAJXBSBNJPB-ZUDLGZIGSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1C(=O)CC3=C[C@H](CC[C@@]3([C@H]1C(=O)C2)C)O)C InChI=1S/C27H38O5/c1-14-5-8-27(31-13-14)15(2)23-21(32-27)11-18-22-19(29)10-16-9-17(28)6-7-25(16,3)24(22)20(30)12-26(18,23)4/h9,14-15,17-18,21-24,28H,5-8,10-13H2,1-4H3/t14-,15+,17+,18-,21+,22-,23+,24+,25+,26+,27-/m1/s1 442.27 BXGC0043241 n.a C21H32O9 ZSGRTASOYSKWGJ-VOAAHKDSSA-N OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@@]([C@H]3C(=O)[C@](C2)(C)CO)(C)O)CC4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O9/c1-10-6-21(30-17-14(26)13(25)12(24)11(7-22)29-17)8-18(2,9-23)16(27)15(21)19(3,28)20(10)4-5-20/h6,11-15,17,22-26,28H,4-5,7-9H2,1-3H3/t11-,12-,13+,14-,15-,17+,18+,19+,21+/m1/s1 428.2 BXGC0043242 n.a C46H78O19 RQSGIRMTNCMXJY-KTCSRUFXSA-N OC[C@@H]1O[C@H](O[C@H]2C[C@H]3CC[C@H]4[C@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CCC(CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(C)C)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C46H78O19/c1-19-30-27(65-46(19,58)12-11-43(3,4)18-59-40-36(55)34(53)32(51)28(16-47)62-40)14-24-22-8-7-21-13-26(25(49)15-45(21,6)23(22)9-10-44(24,30)5)61-42-38(57)35(54)39(29(17-48)63-42)64-41-37(56)33(52)31(50)20(2)60-41/h19-42,47-58H,7-18H2,1-6H 934.51 BXGC0043243 n.a C17H30O15 BSCUNSVAACYEAI-ZUSAUGBTSA-N OC[C@H]1O[C@H](O)[C@@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C17H30O15/c18-1-5-14(10(23)11(24)15(27)30-5)32-17-13(26)9(22)8(21)6(31-17)3-29-16-12(25)7(20)4(19)2-28-16/h4-27H,1-3H2/t4-,5+,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16-,17+/m0/s1 474.16 BXGC0043244 n.a C20H26O4 BRYHBHIVFOXTSH-GOYGXENFSA-N CC=C(C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@]1(C)[C@@H](C)CCC2)C InChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,10,13-14,18H,7-9H2,1-5H3/t13-,14+,18+,20+/m0/s1 330.18 BXGC0043245 DIHYDROPSEURATA F C22H32O7 XNEVKRBXUHLYDL-YLRRAFMMSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H](C1(C)C)C[C@H]([C@]13[C@H]2CC(=O)[C@H]([C@H]1O)C(=C)[C@H]3O)O)C InChI=1S/C22H32O7/c1-9-17-11(24)6-13-21(5)12(7-15(26)22(13,18(9)27)19(17)28)20(3,4)16(8-14(21)25)29-10(2)23/h12-19,25-28H,1,6-8H2,2-5H3/t12-,13+,14+,15-,16+,17-,18-,19-,21-,22+/m1/s1 408.21 44179099 CHEMBL559096 BXGC0043246 Yunnanxane C31H46O9 FMPIEMVVEJGMCY-IRWPHOLZSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)C[C@@H](C2=C(C[C@@H]([C@@H]1C2(C)C)OC(=O)C(C(O)C)C)C)OC(=O)C)OC(=O)C InChI=1S/C31H46O9/c1-15-13-23(40-29(36)16(2)18(4)32)27-28(39-21(7)35)26-17(3)22(37-19(5)33)11-12-31(26,10)14-24(38-20(6)34)25(15)30(27,8)9/h16,18,22-24,26-28,32H,3,11-14H2,1-2,4-10H3/t16?,18?,22-,23-,24-,26-,27-,28-,31-/m0/s1 562.31 11226788 CHEMBL245750 BXGC0043247 4-Epi-Isoinuviscolide C15H20O3 APMKESKZWHNIDJ-PFFFPCNUSA-N CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1CC[C@]2(C)O InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1 (3aS,5aR,8S,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one 248.14 53320574 CHEMBL1644107 BXGC0043248 notoamide O C26H29N3O6 ZPXKISNDQRGXBE-OJUKFVNASA-N O[C@@H]1O[C@@]2(Nc3c(C2=O)ccc2c3C=CC(O2)(C)C)C([C@H]2[C@]31N=C(O)[C@@]1(N(C3=O)CCC1)C2)(C)C InChI=1S/C26H29N3O6/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-26(18(14)30)23(3,4)16-12-24-9-5-11-29(24)20(32)25(16,21(33)35-26)28-19(24)31/h6-8,10,16,21,27,33H,5,9,11-12H2,1-4H3,(H,28,31)/t16-,21+,24-,25-,26+/m0/s1 479.21 102043608 BXGC0043249 (R)-4-Acetoxy-3-hydroxy-2-methylenebutyric acid [(3aR,3abeta,4S,9abeta,9balpha)-2-oxo-3-methylene-5aalpha-methyl-6alpha-hydroxy-9alpha-formyldodecahydronaphtho[1,2-b]furan]-4beta-yl ester C22H28O9 OTNZRRSVYLOHOL-WYOWWESVSA-N O=C[C@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](C2)OC(=O)C(=C)[C@H](COC(=O)C)O)C)O InChI=1S/C22H28O9/c1-10(14(25)9-29-12(3)24)20(27)30-15-7-22(4)16(26)6-5-13(8-23)18(22)19-17(15)11(2)21(28)31-19/h8,13-19,25-26H,1-2,5-7,9H2,3-4H3/t13-,14+,15+,16-,17-,18-,19+,22+/m1/s1 436.17 44566536 CHEMBL518393 BXGC0043250 n.a C20H30O3 KXZLPQLBTFTJIC-BLNCKKCXSA-N O=CC/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C InChI=1S/C20H30O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h6,13,16-17H,2,5,7-12H2,1,3-4H3,(H,22,23)/b14-6+/t16-,17+,19+,20-/m0/s1 318.22 BXGC0043251 Octandronol C30H50O2 NAOCHKKFDYTOII-PGBIMCFUSA-N OC[C@@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)C InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aS,11S,12aR,14aS,14bS)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 442.38 14108942 BXGC0043252 n.a C30H46O3 FQLHSEFQQDKPLB-QWNWVFDISA-N C[C@H]1C=C2[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@]2([C@H]2[C@H]1CC[C@@](C2)(C)C(=O)O)C)(C)CCC(=O)C4(C)C InChI=1S/C30H46O3/c1-18-16-23-28(5,20-17-27(4,25(32)33)12-8-19(18)20)13-10-22-29(6)15-11-24(31)26(2,3)21(29)9-14-30(22,23)7/h16,18-22H,8-15,17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,27+,28-,29-,30+/m0/s1 454.34 BXGC0043253 3-Acetoxy-4,7(11)-cadinadien-8-one C17H24O3 HIEJMYXUMUNVKS-DVUFPGTOSA-N CC(=O)O[C@@H]1C[C@@H]2[C@@H](C)CC(=O)C(=C(C)C)[C@@H]2C=C1C InChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13+,14+,16+/m0/s1 [(2R,4aS,8S,8aR)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate 276.17 101316883 BXGC0043254 Tellimoside C28H24O16 FMQQLXJREAGPHS-OAYLZIFXSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,21-,23+,24-,28+/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 616.11 9830456 CHEMBL499432 BXGC0043255 Cuscohygrine C13H24N2O ZEBIACKKLGVLFZ-PXYINDEMSA-N O=C(CC1CCCN1C)C[C@@H]1CCCN1C InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12?/m0/s1 1-(1-methylpyrrolidin-2-yl)-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one 224.19 164599 BXGC0043256 5,7,3',4'-tetrahydroxy-6-geranylflavonol C25H26O7 DMSHSZYADCTYHE-VGOFMYFVSA-N C/C(=C\Cc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)/CCC=C(C)C InChI=1S/C25H26O7/c1-13(2)5-4-6-14(3)7-9-16-18(27)12-20-21(22(16)29)23(30)24(31)25(32-20)15-8-10-17(26)19(28)11-15/h5,7-8,10-12,26-29,31H,4,6,9H2,1-3H3/b14-7+ 2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxychromen-4-one 438.17 10895435 CHEMBL457261 BXGC0043257 bruceolline B C26H28N2O12 VNELTEBGMWTQED-NXEOTYAVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4nccc5c4n(c3=O)c3ccccc53)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28N2O12/c29-8-15-18(30)20(32)22(34)25(39-15)37-9-16-19(31)21(33)23(35)26(40-16)38-14-7-12-17-11(5-6-27-12)10-3-1-2-4-13(10)28(17)24(14)36/h1-7,15-16,18-23,25-26,29-35H,8-9H2/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 560.16 190940 BXGC0043258 n.a C45H76O19 ZMKYPBQLTKXGFT-UOJQQLBOSA-N OC[C@@H]1O[C@H](O[C@H]2C[C@H]3CC[C@H]4[C@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(O)CC[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C45H76O19/c1-18(17-58-40-36(54)34(52)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-38(56)35(53)39(29(16-47)62-42)63-41-37(55)33(51)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t 920.5 BXGC0043259 C-Alkaloid G C40H44N4O DWELRYDMYVJVSL-NOSIZSRCSA-N C/C=C/1\C[N+]2(C)CCC34C2CC1C1=CN2c5ccccc5C56C72OC31N(C=C7C1CC6[N+](CC5)(C/C/1=C/C)C)c1c4cccc1 InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6+ 596.35 6391813 BXGC0043260 n.a C49H86O30 CHORHHZOKRZWJP-DYYGCGHNSA-N CCCC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O)O)O)O)CCCCCCCC(CC(=O)O) InChI=1S/C49H86O30/c1-5-11-22(13-10-8-6-7-9-12-21(51)14-26(53)54)73-48-42(79-49-43(33(61)30(58)24(15-50)74-49)78-45-36(64)29(57)23(52)16-68-45)34(62)31(59)25(75-48)17-69-44-38(66)35(63)40(20(4)72-44)76-47-39(67)41(28(56)19(3)71-47)77-46-37(65)32(60)27(55) 11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy 1154.52 23304565 BXGC0043261 spionoside A C19H30O9 STLXSEIODIBOIC-CDPGZDAZSA-N OC[C@H]1O[C@@H](O[C@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t10-,13+,14+,15-,16+,17+,19+/m0/s1 (4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 402.19 11968951 BXGC0043262 Ponticaepoxide C13H10O ZJMXHGIVVFPAJY-HRFIDBLHSA-N CC#CC#CC#C/C=C/[C@H]1O[C@@H]1C=C InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10+/t12-,13-/m1/s1 (2R,3R)-2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane 182.07 102368592 BXGC0043263 anomalin C24H26O7 PNTWXEIQXBRCPS-CLKGFSLHSA-N C/C=C(/C(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)/C(=C/C)/C)(C)C)\C InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+/t20-,21-/m0/s1 [(9S,10S)-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate 426.17 1070682 BXGC0043264 Skyrin C30H18O10 MQSXZQXHIJMNAF-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3 2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione 538.09 73071 50388868 CHEMBL472851 BXGC0043265 Benzyl Alpha-D-Mannopyranoside C13H18O6 GKHCBYYBLTXYEV-BNDIWNMDSA-N OC[C@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13+/m1/s1 (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol 270.11 10956572 CHEMBL1170453 BXGC0043266 Oenin C23H24O12 PXUQTDZNOHRWLI-SQKWCZRTSA-O OC[C@H]1O[C@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23+/m1/s1 (2R,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 494.14 10165328 BXGC0043267 Arnottianamide C21H19NO6 WWWKIQOQQGESSQ-UHFFFAOYSA-N O=CN(c1c(ccc2c1cc1OCOc1c2)c1ccc(c(c1O)OC)OC)C InChI=1S/C21H19NO6/c1-22(10-23)19-13(14-6-7-16(25-2)21(26-3)20(14)24)5-4-12-8-17-18(9-15(12)19)28-11-27-17/h4-10,24H,11H2,1-3H3 N-[6-(2-hydroxy-3,4-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide 381.12 3085181 BXGC0043268 pedunculoside C36H58O10 LARPFJIXBULVPK-FBAXZNBGSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 650.4 14286954 CHEMBL508539 BXGC0043269 n.a C37H49NO10 XYWMVQVOXQGCCB-RSZAUDQCSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C23C4([C@@]1(C)CC[C@@H](C4=C)OC(=O)[C@@H]([C@H](c1ccccc1)N(C)C)O)[C@@H]([C@@H](C3(C)C)CC(=O)[C@H]2C)OC(=O)C InChI=1S/C37H49NO10/c1-19-26(42)18-25-30(45-21(3)39)37-20(2)27(48-33(44)29(43)28(38(9)10)24-14-12-11-13-15-24)16-17-35(37,8)31(46-22(4)40)32(47-23(5)41)36(19,37)34(25,6)7/h11-15,19,25,27-32,43H,2,16-18H2,1,3-10H3/t19-,25+,27+,28+,29-,30-,31+,32+,35+,36?,3 667.34 5321432 BXGC0043270 n.a C25H36O7 FDGGSEXCNYYESZ-ZMXYCNKPSA-N C/C=C(\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@H](C)[C@@H](O)[C@H]1[C@H](C2)C(=C)C(=O)O1)C)OC(=O)CC(C)C)/C InChI=1S/C25H36O7/c1-8-13(4)23(28)30-17-10-18(31-19(26)9-12(2)3)25(7)11-16-14(5)24(29)32-22(16)21(27)15(6)20(17)25/h8,12,15-18,20-22,27H,5,9-11H2,1-4,6-7H3/b13-8-/t15-,16+,17-,18+,20+,21+,22+,25+/m0/s1 448.25 BXGC0043271 LS-84472 C19H19NO3.ClH HBBLKDVQYGSOFQ-UHFFFAOYSA-N CN(Cc1c(O)ccc2c1oc(C)c(c2=O)c1ccccc1)C.Cl InChI=1S/C19H19NO3.ClH/c1-12-17(13-7-5-4-6-8-13)18(22)14-9-10-16(21)15(11-20(2)3)19(14)23-12;/h4-10,21H,11H2,1-3H3;1H (7-hydroxy-2-methyl-4-oxo-3-phenylchromen-8-yl)methyl-dimethylazanium;chloride 309.14 5361813 BXGC0043272 alisol A 24-acetate C32H52O6 WXHUQVMHWUQNTG-GLHMJAHESA-N CC(=O)O[C@H](C(O)(C)C)[C@H](C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)O InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27+,30+,31+,32+/m1/s1 532.38 75412552 50130905 CHEMBL3632952 BXGC0043273 n.a C75H62O30 QRFZGLTZLZZHCM-AIQJYVDMSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O)c1ccc(c(c1)O InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54 1442.33 BXGC0043274 6-O-E-Feruloylajugol C25H32O12 LOCASNZLOPRAJY-ULTVMYMVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)CC3OC(=O)/C=C\c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O12/c1-25(32)10-16(35-18(28)6-4-12-3-5-14(27)15(9-12)33-2)13-7-8-34-23(19(13)25)37-24-22(31)21(30)20(29)17(11-26)36-24/h3-9,13,16-17,19-24,26-27,29-32H,10-11H2,1-2H3/b6-4-/t13-,16?,17+,19+,20+,21-,22+,23-,24-,25-/m0/s1 [(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 524.19 6325178 BXGC0043275 resorstatin C17H28O2 GAZJVWPMPITOLB-UHFFFAOYSA-N CCCCCCc1c(O)cc(cc1O)CCCCC InChI=1S/C17H28O2/c1-3-5-7-9-11-15-16(18)12-14(13-17(15)19)10-8-6-4-2/h12-13,18-19H,3-11H2,1-2H3 2-hexyl-5-pentylbenzene-1,3-diol 264.21 198749 CHEMBL496838 BXGC0043276 n.a C15H20Br2O2 INTLAWPKZQSZHS-QWUBUJLBSA-N C#C/C=C/C[C@H]1O[C@H]2C[C@@H]([C@H](O[C@@H]1C[C@@H]2Br)CC)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-13-15-9-11(17)14(19-13)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13+,14-,15+/m0/s1 (1S,3S,4R,6R,7R,9S)-3,9-dibromo-4-ethyl-7-[(E)-pent-2-en-4-ynyl]-5,8-dioxabicyclo[4.2.2]decane 389.98 14731401 BXGC0043277 lysine C6H14N2O2 KDXKERNSBIXSRK-BXMHHZGSSA-N NCC[13CH2]C[C@@H](C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/i1+1 (2S)-2,6-diaminohexanoic acid 146.11 11378574 BXGC0043278 n.a C36H65NO12 DPBGNTMEFQTMPG-SIKWROPRSA-N CO[C@H]1C[C@@H](O[C@@H]([C@@H]1O)C)O[C@@H]1[C@@H](C)C(=O)O[C@H](CC)[C@H](C)[C@H](O)[C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]1C)O[C@@H]1O[C@H](C)C[C@H]([C@H]1O)N(C)C)(C)O)C)C InChI=1S/C36H65NO12/c1-13-25-19(4)29(39)20(5)28(38)17(2)16-36(9,43)33(49-35-31(41)24(37(10)11)14-18(3)45-35)21(6)32(22(7)34(42)47-25)48-27-15-26(44-12)30(40)23(8)46-27/h17-27,29-33,35,39-41,43H,13-16H2,1-12H3/t17-,18-,19+,20+,21+,22-,23-,24-,25-,26+,27+,2 703.45 BXGC0043279 isofutoquinol A C21H22O5 LYOBQEYDVDTMSQ-ADAARDCZSA-N C=CC[C@@]12C(=O)C=C([C@@]3([C@@H]2[C@@]3([C@H]1c1ccc2c(c1)OCO2)C)OC)OC InChI=1S/C21H22O5/c1-5-8-20-15(22)10-16(23-3)21(24-4)18(20)19(21,2)17(20)12-6-7-13-14(9-12)26-11-25-13/h5-7,9-10,17-18H,1,8,11H2,2-4H3/t17-,18-,19+,20-,21+/m1/s1 354.15 46228332 CHEMBL595410 BXGC0043280 n.a C48H72O18 VZLBVKGFRIITIA-JTJGAUJMSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1=O)C)CC[C@](C3=O)(C)c1ccoc1C InChI=1S/C48H72O18/c1-22-28(13-15-58-22)47(5)14-12-29-27(45(47)54)11-10-26-16-31(30(50)20-48(26,29)6)62-36-17-32(55-7)42(23(2)59-36)64-37-18-33(56-8)43(24(3)60-37)65-38-19-34(57-9)44(25(4)61-38)66-46-41(53)40(52)39(51)35(21-49)63-46/h10,13,15,23-25,27,29, 936.47 BXGC0043281 n.a C51H84O22 LVTJOONKWUXEFR-MYGBZAESSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@](O4)(O)CC[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H] InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-4 1048.55 BXGC0043282 boropinic acid C15H18O4 DFEYQZMFSVQTGR-FNORWQNLSA-N COc1cc(/C=C/C(=O)O)ccc1OCC=C(C)C InChI=1S/C15H18O4/c1-11(2)8-9-19-13-6-4-12(5-7-15(16)17)10-14(13)18-3/h4-8,10H,9H2,1-3H3,(H,16,17)/b7-5+ (E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid 262.12 10682896 CHEMBL218105 BXGC0043283 Urushiol III C21H32O2 RMTXUPIIESNLPW-AOSYACOCSA-N CCC/C=C/C/C=C/CCCCCCCc1cccc(c1O)O InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+ 3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol 316.24 5281862 BXGC0043284 Platycodin D C57H92O28 CYBWUNOAQPMRBA-NDTOZIJESA-N OCC1(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-6 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydro 1224.58 162859 CHEMBL1641859 BXGC0043285 Dehydrosabinaketone C9H12O IBMZINAPWMATGM-UHFFFAOYSA-N CC(C12C=CC(=O)C2C1)C InChI=1S/C9H12O/c1-6(2)9-4-3-8(10)7(9)5-9/h3-4,6-7H,5H2,1-2H3 1-propan-2-ylbicyclo[3.1.0]hex-2-en-4-one 136.09 527426 BXGC0043286 Patriridoside D C16H24O8 VQZLIWRZAATHOG-IMDJIWFOSA-N OC[C@H]1O[C@@H](OC[C@@H]2[C@H](C)C[C@H]3[C@@H]2C(=CO3)C=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O8/c1-7-2-10-12(8(3-17)5-22-10)9(7)6-23-16-15(21)14(20)13(19)11(4-18)24-16/h3,5,7,9-16,18-21H,2,4,6H2,1H3/t7-,9-,10+,11-,12-,13-,14+,15-,16-/m1/s1 (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde 344.15 71454804 CHEMBL2152442 BXGC0043287 Tovophylline A C28H30O6 ADFJMFQSYNRLEH-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(CC=C(C)C)c(c2c1C=CC(O2)(C)C)O)C InChI=1S/C28H30O6/c1-14(2)7-9-16-19(29)13-20-22(23(16)30)25(32)21-17-11-12-28(5,6)34-27(17)24(31)18(26(21)33-20)10-8-15(3)4/h7-8,11-13,29-31H,9-10H2,1-6H3 5,9,11-trihydroxy-3,3-dimethyl-6,10-bis(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one 462.2 42645954 CHEMBL479795 BXGC0043288 alpha-Guaiene C15H24 ADIDQIZBYUABQK-RWMBFGLXSA-N CC(=C)[C@@H]1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 (1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene 204.19 5317844 BXGC0043289 n.a C8H14O2 GUADBGOTWRWTRH-SSDOTTSWSA-N CC[C@H](C=CC(=O)OC)C InChI=1S/C8H14O2/c1-4-7(2)5-6-8(9)10-3/h5-7H,4H2,1-3H3/t7-/m1/s1 142.1 BXGC0043290 Ascleposide E C19H32O8 FUGMJWOONJABQQ-QUQGRMMRSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)OC[C@@](C2)([C@H]3CCC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10(21)4-5-13-18(2)6-11(7-19(13,3)25-9-18)26-17-16(24)15(23)14(22)12(8-20)27-17/h11-17,20,22-24H,4-9H2,1-3H3/t11-,12+,13+,14+,15-,16+,17+,18+,19+/m0/s1 4-[(1S,3S,5R,8R)-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]butan-2-one 388.21 10668005 BXGC0043291 n.a C26H38O6 LEQJYYGJVJWNPF-MXQCRGKBSA-N COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2([C@@H]1CC[C@]13[C@@]2(O)CC[C@H](C1)C(=C)[C@@H]3OC(=O)C=C(C)C)C InChI=1S/C26H38O6/c1-15(2)13-20(28)32-21-16(3)17-7-12-26(30)23(4)10-9-19(27)24(5,22(29)31-6)18(23)8-11-25(21,26)14-17/h13,17-19,21,27,30H,3,7-12,14H2,1-2,4-6H3/t17-,18+,19+,21+,23-,24+,25+,26-/m1/s1 446.27 BXGC0043292 aconitine C34H47NO11 XFSBVAOIAHNAPC-YQFRWWQMSA-N COC[C@@]12CN(CC)[C@H]3[C@]4(C2C(OC)[C@@H]3[C@@]2(C3C4C[C@@](C3OC(=O)c3ccccc3)([C@@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24?,25?,26-,27+,28?,29-,3 645.31 54742366 BXGC0043293 Taxuspine Q C33H46O13 WZIKPCCWYGZOKS-DOJKXVLVSA-N C/C=C(/C(=O)O[C@@H]1C2=C(C)[C@H](C[C@]2([C@H](C2[C@@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)C)C[C@@H]1[C@]2(CO1)OC(=O)C)OC(=O)C)C(O)(C)C)O)\C InChI=1S/C33H46O13/c1-11-15(2)29(39)45-25-24-16(3)21(38)13-32(24,30(8,9)40)28(44-19(6)36)26-31(10,27(25)43-18(5)35)22(42-17(4)34)12-23-33(26,14-41-23)46-20(7)37/h11,21-23,25-28,38,40H,12-14H2,1-10H3/b15-11+/t21-,22-,23+,25+,26?,27-,28-,31+,32-,33-/m0/s1 650.29 5321758 BXGC0043294 artemisinine C15H22O5 BLUAFEHZUWYNDE-DCJAHCNHSA-N O=C1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1 282.15 452191 BXGC0043295 Iridin C24H26O13 LNQCUTNLHUQZLR-XQEBYANESA-N OCC1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(O)c(c(c2)OC)OC)C([C@H]([C@@H]1O)O)O InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15?,18-,20+,21?,24-/m1/s1 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 522.14 44257360 BXGC0043296 n.a C21H20O6.2Na MYIQANSQHADCLI-UHFFFAOYSA-L COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)[O-])ccc1[O-].[Na+].[Na+] InChI=1S/C21H20O6.2Na/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;;/h3-12,24-25H,13H2,1-2H3;;/q;2*+1/p-2 disodium;2-methoxy-4-[7-(3-methoxy-4-oxidophenyl)-3,5-dioxohepta-1,6-dienyl]phenolate 366.11 58766541 BXGC0043297 Quercetin 7-glucoside C21H20O12 BBFYUPYFXSSMNV-WNZLTNKYSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21+/m1/s1 464.1 12314848 BXGC0043298 n.a C15H24N2O JYIJIIVLEOETIQ-XUXIUFHCSA-N O=C1CCC[C@@H]2N1C[C@@H]1C[C@H]2CN2[C@H]1CCCC2 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14-/m0/s1 248.19 1274462 BXGC0043299 (3S)-6alpha-(beta-D-Glucopyranosyloxy)-3abeta,6,6abeta,7,8,9,9abeta,9balpha-octahydro-6-(hydroxymethyl)-3beta-methyl-9-methyleneazuleno[4,5-b]furan-2(3H)-one C21H30O9 RPQTUGURKSFZTM-MHMJNRRMSA-N OC[C@H]1O[C@@H](O[C@@]2(CO)C=C[C@@H]3[C@@H]([C@@H]4[C@H]2CCC4=C)OC(=O)[C@H]3C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-9-3-4-12-14(9)18-11(10(2)19(27)29-18)5-6-21(12,8-23)30-20-17(26)16(25)15(24)13(7-22)28-20/h5-6,10-18,20,22-26H,1,3-4,7-8H2,2H3/t10-,11-,12+,13+,14-,15+,16-,17+,18-,20-,21+/m0/s1 (3S,3aS,6S,6aR,9aR,9bS)-6-(hydroxymethyl)-3-methyl-9-methylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6a,7,8,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one 426.19 101219157 BXGC0043300 Luteolin 7-gentiobioside C27H30O16 LDTDRTSKWGQBAA-IPOZFMEPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 14032967 BXGC0043301 Tuberosin C20H18O5 ZBTYHECJEINCMD-UHFFFAOYSA-N Oc1ccc2c(c1)OCC1(C2Oc2c1cc1c(c2)OC(C=C1)(C)C)O InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3 338.12 14630495 BXGC0043302 n.a C30H52 VCNKUCWWHVTTBY-QHPUVITPSA-N CC1(C)CC[C@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CCCC1(C)C)C InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 412.41 BXGC0043303 Jolkinol B C29H36O5 OMBNGHNNZSKBRK-XMILKHFNSA-N O=C(O[C@@]12C[C@@H]([C@@H]([C@@H]2[C@H]2O[C@]2(C)CC[C@H]2[C@@H](/C=C(/C1=O)\C)C2(C)C)O)C)/C=C/c1ccccc1 InChI=1S/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(31)18(2)16-29(23,25(17)32)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,31H,13-14,16H2,1-5H3/b12-11+,17-15+/t18-,20-,21+,23+,24-,26+,28+,29+/m0/s1 464.26 44588921 CHEMBL489265 BXGC0043304 Isozeylanone C22H14O6 CEBZDZOZLNOOFL-UHFFFAOYSA-N CC1=C(CC2=CC(=O)c3c(C2=O)cccc3O)C(=O)c2c(C1=O)cccc2O InChI=1S/C22H14O6/c1-10-14(22(28)19-13(20(10)26)5-3-7-16(19)24)8-11-9-17(25)18-12(21(11)27)4-2-6-15(18)23/h2-7,9,23-24H,8H2,1H3 5-hydroxy-3-[(5-hydroxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione 374.08 100947536 BXGC0043305 Isobutylalkannin C20H22O6 BVRYLTBIGIAADD-INIZCTEOSA-N CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m0/s1 [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate 358.14 5318520 CHEMBL453856 BXGC0043306 n.a C57H92O6 SBOBXVGDOAOGKL-APDFJSHFSA-N CCCC/C=C\C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C\C=C/CCCC)COC(=O)CCCCCCC/C=C\C=C\C=C/CCCC InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-30,54H,4-12,31-53H2,1-3H3/b16-13-,17-14-,18-15-,22-1 872.69 BXGC0043307 Maslinic acid C30H48O4 MDZKJHQSJHYOHJ-JZPFIWAXSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22-,23-,27-,28+,29+,30-/m0/s1 (4aS,6aS,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 11887403 BXGC0043308 Moscatin C15H12O3 LVOCAIKGDCMNNK-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)cccc1cc2 InChI=1S/C15H12O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-8,16-17H,1H3 4-methoxyphenanthrene-2,5-diol 240.08 194774 CHEMBL448260 BXGC0043309 Embelinone C30H46O3 LFGMPZUAVBUIDP-XZHRJJIJSA-N O=C1C[C@@]2(C)[C@]3(C)CCC4[C@](C3CC[C@@]32C2[C@]1(CO3)CCC(C2)(C)C)(C)CCC(=O)C4(C)C InChI=1S/C30H46O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-21H,8-18H2,1-7H3/t19?,20?,21?,26-,27+,28-,29+,30-/m0/s1 454.34 5317035 BXGC0043310 n.a C15H28 IQSPYJZCWMAJLU-CYSUXKILSA-N C[C@H]1C/C=C\[C@H](C)CC[C@H](CC1)C(C)C InChI=1S/C15H28/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h5-6,12-15H,7-11H2,1-4H3/b6-5-/t13-,14-,15+/m0/s1 208.22 BXGC0043311 Murralogin C15H14O4 JSPFGMUFGCFXKI-KTKRTIGZSA-N O=C/C(=C(\c1c(OC)ccc2c1oc(=O)cc2)/C)/C InChI=1S/C15H14O4/c1-9(8-16)10(2)14-12(18-3)6-4-11-5-7-13(17)19-15(11)14/h4-8H,1-3H3/b10-9- (Z)-3-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-2-enal 258.09 5319957 BXGC0043312 Neridienone A C21H26O3 UYGZZVKOVWATFR-UHFFFAOYSA-N O=C1CCC2(C(=C1)C=CC1C2CC(O)C2(C1CC=C2C(=O)C)C)C InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3 17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one 326.19 4644220 BXGC0043313 4-hydroxy-6,7-dimethoxycoumarin C11H10O5 FQUQRXCETLIWTN-UHFFFAOYSA-N COc1cc2oc(=O)cc(c2cc1OC)O InChI=1S/C11H10O5/c1-14-9-3-6-7(12)4-11(13)16-8(6)5-10(9)15-2/h3-5,12H,1-2H3 4-hydroxy-6,7-dimethoxychromen-2-one 222.05 54705797 BXGC0043314 Silymonin C25H22O9 YBGWTZSEYYMFJI-JKSDIONFSA-N COc1cc(ccc1O)[C@@H]1[C@H]2CO[C@]3([C@@H]2C(=C[C@@H]1C3=O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)O InChI=1S/C25H22O9/c1-32-19-4-10(2-3-15(19)27)21-13-7-12(23-14(21)9-33-25(23,31)24(13)30)18-8-17(29)22-16(28)5-11(26)6-20(22)34-18/h2-7,13-14,18,21,23,26-28,31H,8-9H2,1H3/t13-,14+,18-,21-,23+,25-/m0/s1 466.13 134688531 BXGC0043315 Orobol C15H10O6 IOYHCQBYQJQBSK-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H 3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 286.05 5281801 50025463 CHEMBL241609 BXGC0043316 4-Methyl heptadecanoic acid C18H36O2 YJSYQGRKJYFNIE-UHFFFAOYSA-N CCCCCCCCCCCCCC(CCC(=O)O)C InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20) 4-methylheptadecanoic acid 284.27 5319673 BXGC0043317 Glycitein C16H12O5 DXYUAIFZCFRPTH-IAKNLNTOSA-N COc1c(O)c([2H])c2c(c1[2H])c(=O)c(co2)c1c([2H])c([2H])c(c(c1[2H])[2H])O InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/i2D,3D,4D,5D,6D,7D 5,8-dideuterio-7-hydroxy-6-methoxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one 284.07 11994876 BXGC0043318 11alpha-Methoxysaikosaponin f C47H78O18 KHTRWTUPAYLLGF-HSYCCEMNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CCC4(C(C3(C)C)CCC3(C4C(OC)C=C4C3(C)CC(C3(C4CCCC3)CO)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O18/c1-21-30(51)32(53)36(57)41(61-21)65-38-26(19-60-40-35(56)33(54)31(52)25(18-48)62-40)63-42(37(58)34(38)55)64-29-12-14-44(4)27(43(29,2)3)11-15-45(5)39(44)24(59-7)16-23-22-10-8-9-13-47(22,20-49)28(50)17-46(23,45)6/h16,21-22,24-42,48-58H,8- (2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-y 930.52 11968743 BXGC0043319 n.a C29H36O6 CGOUETXUJGEGNX-SQTZSBTDSA-N OC/C/1=C\[C@@H]2[C@@H](C2(C)C)C/C=C(\[C@@H]([C@@H]2[C@](C1=O)(OC(=O)/C=C/c1ccccc1)C[C@@H]([C@@H]2O)C)O)/C InChI=1S/C29H36O6/c1-17-10-12-21-22(28(21,3)4)14-20(16-30)27(34)29(15-18(2)26(33)24(29)25(17)32)35-23(31)13-11-19-8-6-5-7-9-19/h5-11,13-14,18,21-22,24-26,30,32-33H,12,15-16H2,1-4H3/b13-11+,17-10-,20-14+/t18-,21-,22+,24-,25-,26-,29+/m0/s1 480.25 BXGC0043320 6-Acetonyl 5,6-dihydrosanguinarine C23H19NO5 ONEHMWWDDDSJBB-KRWDZBQOSA-N CC(=O)C[C@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3/t17-/m0/s1 389.13 71745004 BXGC0043321 5-Decinnamoyl-11-acetyl-19-hydroxyl taxagifine C30H40O14 RBSYNIDAFDHDHK-FOPMMUTESA-N OC[C@@]12[C@@H](OC(=O)C)C[C@@H](C(=C)[C@H]1[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)(C1(C)CO3)OC(=O)C)C)O InChI=1S/C30H40O14/c1-13-20(37)10-22(40-14(2)32)29(11-31)23(13)24(41-15(3)33)19-9-21(38)28(8)30(44-18(6)36,27(19,7)12-39-28)26(43-17(5)35)25(29)42-16(4)34/h19-20,22-26,31,37H,1,9-12H2,2-8H3/t19-,20-,22-,23-,24+,25-,26-,27?,28+,29+,30-/m0/s1 624.24 6325036 BXGC0043322 Murpanicin C17H20O5 GDLSTIJVZWVVPB-UHFFFAOYSA-N CCOC(c1c(OC)ccc2c1oc(=O)cc2)C(C(=C)C)O InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3 8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one 304.13 188750 CHEMBL3426682 BXGC0043323 .delta.-Amorphene C15H24 FUCYIEXQVQJBKY-CFMCSPIPSA-N CC1=CC2C(=C(C)CC[C@H]2C(C)C)CC1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15?/m0/s1 (1S)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene 204.19 12306056 BXGC0043324 Linderic acid C12H22O2 GCORITRBZMICMI-HJWRWDBZSA-N CCCCCCC/C=C\CCC(=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-9H,2-7,10-11H2,1H3,(H,13,14)/b9-8- (Z)-dodec-4-enoic acid 198.16 5316956 BXGC0043325 n.a C21H30O5 VISQWZWNDCYFMY-PZPWOCDFSA-N CC[C@H](C(=O)C1=C(O)[C@@H](CC=C(C)C)C(=O)[C@@](C1=O)(O)CC=C(C)C)C InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-15,23,26H,7,9,11H2,1-6H3/t14-,15-,21+/m1/s1 362.21 BXGC0043326 2',3,3',4-Tetrahydroxy-4'-(6-O-acetyl-beta-D-glucopyranosyloxy)-trans-chalcone C23H24O12 PLCKXYSWZCDSJH-NYUCKZKASA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-10(24)33-9-17-20(30)21(31)22(32)23(35-17)34-16-7-4-12(18(28)19(16)29)13(25)5-2-11-3-6-14(26)15(27)8-11/h2-8,17,20-23,26-32H,9H2,1H3/b5-2+/t17-,20-,21+,22-,23-/m1/s1 [(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 492.13 14213555 BXGC0043327 n.a C17H22O3 CTFFVYUINIRCHH-YUELXQCFSA-N CC(=O)O[C@H]1C[C@@H]2[C@H](C=C1C)Cc1c(C2(C)C)cco1 InChI=1S/C17H22O3/c1-10-7-12-8-16-13(5-6-19-16)17(3,4)14(12)9-15(10)20-11(2)18/h5-7,12,14-15H,8-9H2,1-4H3/t12-,14-,15+/m1/s1 274.16 BXGC0043328 .alpha.-Bergamotol C15H24O JGINTSAQGRHGMG-PIDYCISJSA-N OC/C(=C/CC[C@]1(C)C2CC=C(C1C2)C)/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5+/t13?,14?,15-/m1/s1 (E)-5-[(6R)-4,6-dimethyl-6-bicyclo[3.1.1]hept-3-enyl]-2-methylpent-2-en-1-ol 220.18 91749656 BXGC0043329 n.a C23H26O11 BBKABLKRAVQMPE-VJWFJHQPSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C23H26O11/c24-11-18-20(30)21(31)22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1 478.15 BXGC0043330 n.a C20H32O3 SLPJNFMUVKAIQK-QZUIZHQGSA-N OC[C@@]1(C)C[C@@H](O)C[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@@H]3O)C InChI=1S/C20H32O3/c1-12-13-4-5-16-19(3)10-14(22)9-18(2,11-21)15(19)6-7-20(16,8-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14-,15-,16+,17+,18-,19-,20-/m1/s1 320.24 24800716 CHEMBL255515 BXGC0043331 n.a C41H30O28 INAAWUYFPBBBCN-OTRJOQGQSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3c(c4c(C(=O)O[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@@H]2OC(=O)c1cc(O)c(c(c1)O)O)c(O)c(O)c(c4O)O)c(O)c(c(c3O)O)O InChI=1S/C41H30O28/c42-11-1-8(2-12(43)22(11)48)36(59)66-33-17-7-64-39(62)20-18(25(51)29(55)31(57)27(20)53)19-21(28(54)32(58)30(56)26(19)52)40(63)67-34(33)35(68-37(60)9-3-13(44)23(49)14(45)4-9)41(65-17)69-38(61)10-5-15(46)24(50)16(47)6-10/h1-6,17,33-35,41- 970.09 BXGC0043332 n.a C20H18O6 GENFCVZSDBHEJM-CYBMUJFWSA-N Oc1cc(O)c2c(c1)OC[C@@H](C2=O)c1cc(O)c2c(c1)C=CC(O2)(C)C InChI=1S/C20H18O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-8,13,21-23H,9H2,1-2H3/t13-/m1/s1 354.11 BXGC0043333 butenolide C4H4O2 RHDGNLCLDBVESU-UHFFFAOYSA-N O=C1CC=CO1 InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2 3H-furan-2-one 84.02 140765 BXGC0043334 2-Methyl-2-bornene C11H18 ZLCRBFJQCPQSGZ-UHFFFAOYSA-N CC1=CC2C(C1(C)CC2)(C)C InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h7,9H,5-6H2,1-4H3 3,4,7,7-tetramethylbicyclo[2.2.1]hept-2-ene 150.14 155902 BXGC0043335 n.a C30H48O5 BLEZMUKENLIODW-BKZXXGLHSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)C[C@H]([C@@]1([C@]3(C)CC[C@@H](C1(C)C)O)O)O)C(=O)O InChI=1S/C30H48O5/c1-17-10-13-29(24(33)34)15-14-26(5)19(23(29)18(17)2)8-9-20-27(6)12-11-21(31)25(3,4)30(27,35)22(32)16-28(20,26)7/h8,17-18,20-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,26-,27-,28-,29+,30-/m1/s1 488.35 BXGC0043336 1'-epi-sauchinone C20H20O6 GMTJIWUFFXGFHH-XBIFPRLCSA-N C[C@H]1C[C@H]2C(=O)C=C3[C@]4([C@H]2[C@H]([C@H]1C)c1cc2OCOc2cc1O4)OCO3 InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10-,11-,18+,19+,20-/m0/s1 356.13 102007781 BXGC0043337 (1S,2S,4R)-2-(6-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyloxy)-p-mentha-8-ene-1-ol C21H36O11 ALVMZPOEMHZVLK-HVONQYIJSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H](CC[C@]2(C)O)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O11/c1-10(2)11-4-5-20(3,27)13(6-11)32-18-16(25)15(24)14(23)12(31-18)7-29-19-17(26)21(28,8-22)9-30-19/h11-19,22-28H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,16-,17+,18+,19-,20+,21-/m1/s1 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol 464.23 10885097 BXGC0043338 1-Acetoxy-3,7-dimethyl-2,5-octadiene 7-ol C12H20O3 GPNYMDBKVQUQRW-FQOLVZPASA-N CC(=O)OC/C=C(/C/C=C/C(O)(C)C)\C InChI=1S/C12H20O3/c1-10(7-9-15-11(2)13)6-5-8-12(3,4)14/h5,7-8,14H,6,9H2,1-4H3/b8-5+,10-7+ [(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienyl] acetate 212.14 14191351 BXGC0043339 Desmosterol acetate C29H46O2 OBQGEVWZIBSVFW-VEVYEIKRSA-N CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8,10,20,23-27H,7,9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 426.35 10916916 BXGC0043340 Ginsenoside Rs3 C44H74O14 TUMCLUKPDAUYFA-BYZJAHJESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C44H74O14/c1-22(2)11-10-15-44(9,53)24-12-17-43(8)31(24)25(47)19-29-41(6)16-14-30(40(4,5)28(41)13-18-42(29,43)7)57-39-37(35(51)32(48)26(20-45)55-39)58-38-36(52)34(50)33(49)27(56-38)21-54-23(3)46/h11,24-39,45,47-53H,10,12-21H2,1-9H3/t24-,25+,26+,27 [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydr 826.51 100937823 CHEMBL3594355 BXGC0043341 laurentixanthone A C23H22O4 BCILHNDVVWKDBW-UHFFFAOYSA-N CC(=CCc1cccc2c1oc1c3C=CC(Oc3cc(c1c2=O)O)(C)C)C InChI=1S/C23H22O4/c1-13(2)8-9-14-6-5-7-16-20(25)19-17(24)12-18-15(22(19)26-21(14)16)10-11-23(3,4)27-18/h5-8,10-12,24H,9H2,1-4H3 6-hydroxy-3,3-dimethyl-11-(3-methylbut-2-enyl)pyrano[2,3-c]xanthen-7-one 362.15 16081685 CHEMBL1923853 BXGC0043342 (1S,6R)-alpha-himachalene C15H24 ZJSIKVDEOWWVEH-ZIAGYGMSSA-N CC1=C[C@@H]2[C@H](CC1)C(=C)CCCC2(C)C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m1/s1 (4aR,9aS)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene 204.19 11769623 BXGC0043343 n.a C30H26O12 TXLFUHUBGBCKNS-JOFXVPDFSA-N Oc1ccc(cc1)[C@@]1(O[C@@H]2Cc3c(O)cc(cc3O[C@H]2c2ccc(c(c2)O)O)O)Oc2cc(O)cc(c2[C@@H]([C@H]1O)O)O InChI=1S/C30H26O12/c31-15-4-2-14(3-5-15)30(29(39)27(38)26-22(37)9-17(33)11-24(26)41-30)42-25-12-18-20(35)8-16(32)10-23(18)40-28(25)13-1-6-19(34)21(36)7-13/h1-11,25,27-29,31-39H,12H2/t25-,27+,28+,29-,30+/m1/s1 578.14 BXGC0043344 n.a C15H20O2 HRYLQFBHBWLLLL-QJAKHLMASA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@H]2CC/C(=C/CC1)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14-/m1/s1 232.15 BXGC0043345 .alpha.-Aromadendrene C15H24 ITYNGVSTWVVPIC-NXHHDGQJSA-N C[C@@H]1CCC2C1[C@@H]1[C@@H](C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11?,12+,13?,14+/m1/s1 (1aS,7R,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 91748750 BXGC0043346 Ptaeroglycol C15H14O6 IVVDHMXDSFGHMC-UHFFFAOYSA-N OCC1(O)COc2c(C=C1)c(O)c1c(c2)oc(cc1=O)C InChI=1S/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3 5,8-dihydroxy-8-(hydroxymethyl)-2-methyl-9H-pyrano[3,2-h][1]benzoxepin-4-one 290.08 441981 BXGC0043347 n.a C38H50O6 KXTNVBQRLRYVCO-FXUFHVSLSA-N CC(=CC[C@@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38-/m1/s1 602.36 BXGC0043348 Regelin D C31H48O4 GSCDCVRGFONNJZ-HJLZPXIZSA-N COC(=O)[C@]1(C)CC(O)[C@]2(C(C1)C1=CCC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C31H48O4/c1-26(2)21-11-14-31(7)22(29(21,5)13-12-23(26)32)10-9-19-20-17-27(3,25(34)35-8)18-24(33)28(20,4)15-16-30(19,31)6/h9,20-22,24,33H,10-18H2,1-8H3/t20?,21?,22?,24?,27-,28+,29-,30?,31+/m0/s1 methyl (2S,4aR,6bR,12aR)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylate 484.36 5320899 BXGC0043349 n.a C13H19NO3 KEXOKWCAAZNETD-BXGBBSSXSA-N COc1cccc(c1)[C@@H]1[C@@H](O)[C@@H]([C@@H](N1C)C)O InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-5-4-6-10(7-9)17-3/h4-8,11-13,15-16H,1-3H3/t8-,11+,12+,13+/m0/s1 237.14 BXGC0043350 sandalwood oil 2C15H24O MDCTURIGCBTRQI-DYLPIWLKSA-N OCC(=CCC[C@]1(C)C2C[C@@H]3C1(C)C3C2)C.OCC(=CCC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)C InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1 5-[(3R,6S)-2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl]-2-methylpent-2-en-1-ol;2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol 220.18 16072318 BXGC0043351 n.a C25H24N4O6S2 RHXNVIOSWGLRCZ-FMNCTDSISA-N COC(=O)C(=NO)c1[nH]c2c(c1[C@H]1SC[C@H]([C@](S1)(c1ccc(c(c1)OC)O)c1[nH]ccn1)O)cccc2 InChI=1S/C25H24N4O6S2/c1-34-17-11-13(7-8-16(17)30)25(24-26-9-10-27-24)18(31)12-36-23(37-25)19-14-5-3-4-6-15(14)28-20(19)21(29-33)22(32)35-2/h3-11,18,23,28,30-31,33H,12H2,1-2H3,(H,26,27)/t18-,23+,25-/m1/s1 540.11 BXGC0043352 3',5',6'-Tris[[(Z)-3-[(2S,3S)-3-methyloxirane-2-yl]acryloyl]oxy]-1,1':4',1''-terbenzene-2',4,4''-triol C36H32O12 QBJGPTIZOQPCCV-VDRHHCJKSA-N Oc1ccc(cc1)c1c(OC(=O)/C=C\[C@@H]2O[C@H]2C)c(OC(=O)/C=C\[C@@H]2O[C@H]2C)c(c(c1O)OC(=O)/C=C\[C@@H]1O[C@H]1C)c1ccc(cc1)O InChI=1S/C36H32O12/c1-18-25(43-18)12-15-28(39)46-34-32(22-6-10-24(38)11-7-22)36(48-30(41)17-14-27-20(3)45-27)35(47-29(40)16-13-26-19(2)44-26)31(33(34)42)21-4-8-23(37)9-5-21/h4-20,25-27,37-38,42H,1-3H3/b15-12-,16-13-,17-14-/t18-,19-,20-,25-,26-,27-/m0/s1 [3-hydroxy-2,5-bis(4-hydroxyphenyl)-4,6-bis[[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy]phenyl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate 656.19 14426678 BXGC0043353 18:3-18:3-DGDG C51H84O15 KDYAPQVYJXUQNY-OPHDRXFHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H84O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4, [(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 936.58 57400365 CHEMBL1951711 BXGC0043354 n.a C27H30O14 OGGOZTAYPXBKCH-FFUDPDCJSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O InChI=1S/C27H30O14/c1-10-20(32)21(33)23(35)26(37-10)41-25-18(9-28)40-27(24(36)22(25)34)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1 578.16 BXGC0043355 n.a C13H14O CNMWTIVSNRLOLQ-NZVWDSLRSA-N OCC/C=C/C=C\C=C\C#CC#CC InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-11,14H,12-13H2,1H3/b7-6+,9-8-,11-10+ 186.1 BXGC0043356 (7aS)-13,13aalpha-Dihydro-7abeta-methoxy-9,10-dimethoxy-3,3-dimethyl-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one C24H24O7 ASZODYHAJFTQPK-YKSBVNFPSA-N CO[C@]12[C@@H](COc3c1cc(OC)c(c3)OC)Oc1c(C2=O)ccc2c1C=CC(O2)(C)C InChI=1S/C24H24O7/c1-23(2)9-8-13-16(31-23)7-6-14-21(13)30-20-12-29-17-11-19(27-4)18(26-3)10-15(17)24(20,28-5)22(14)25/h6-11,20H,12H2,1-5H3/t20-,24+/m1/s1 424.15 100970023 BXGC0043357 7,7a-Dimethyl-3a,4,5,7a-tetrahydro-3H-benzofuran-2-one C10H14O2 HTKSQDWLTRSSFI-UHFFFAOYSA-N O=C1CC2C(O1)(C)C(=CCC2)C InChI=1S/C10H14O2/c1-7-4-3-5-8-6-9(11)12-10(7,8)2/h4,8H,3,5-6H2,1-2H3 7,7a-dimethyl-3,3a,4,5-tetrahydro-1-benzofuran-2-one 166.1 539813 BXGC0043358 cis-nonadiene C9H16 CLNYHERYALISIR-ALCCZGGFSA-N CCCCC/C=C\C=C InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3,5,7H,1,4,6,8-9H2,2H3/b7-5- (3Z)-nona-1,3-diene 124.13 12563923 BXGC0043359 guttiferone A C38H50O6 SHBMQWRFQJLYJU-UGUZKGPTSA-N CC(=CC[C@]12C[C@H](CC=C(C)C)[C@@]([C@@](C2=O)(C(=O)/C(=C(\c2ccc(c(c2)O)O)/O)/C1=O)CC=C(C)C)(C)CCC=C(C)C)C InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-41H,10,14,18-20,22H2,1-9H3/b32-31+/t28-,36+,37-,38+/m0/s1 (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione 602.36 5352090 BXGC0043360 4,6-dihydroxy-5-methoxy-7-methyl-1,3-dihydroisobenzofuran C10H12O4 CCIMZPYSIJENDN-UHFFFAOYSA-N COc1c(O)c(C)c2c(c1O)COC2 InChI=1S/C10H12O4/c1-5-6-3-14-4-7(6)9(12)10(13-2)8(5)11/h11-12H,3-4H2,1-2H3 5-methoxy-7-methyl-1,3-dihydro-2-benzofuran-4,6-diol 196.07 123784052 BXGC0043361 Beta-Elemonic Acid C30H46O3 XLPAINGDLCDYQV-DXXDIINSSA-N CC(=CCC[C@@H]([C@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21+,24+,28+,29-,30+/m0/s1 (2S)-6-methyl-2-[(5S,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid 454.34 24721570 50303448 CHEMBL566929 BXGC0043362 8-O-Methyl-7-hydroxyaloin B C22H24O10 HDIOAZQFHQKMAI-IPZRHRPYSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@H]1c2cc(CO)cc(c2C(=O)c2c1ccc(c2OC)O)O InChI=1S/C22H24O10/c1-31-21-11(25)3-2-9-14(22-20(30)19(29)17(27)13(7-24)32-22)10-4-8(6-23)5-12(26)15(10)18(28)16(9)21/h2-5,13-14,17,19-20,22-27,29-30H,6-7H2,1H3/t13-,14-,17-,19+,20-,22+/m1/s1 (10R)-2,8-dihydroxy-6-(hydroxymethyl)-1-methoxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 448.14 101713463 BXGC0043363 Prosapogenin G C36H58O8 WSSVJIGMYVWUJL-PSLKBDIJSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H58O8/c1-20-26(39)27(40)28(41)29(43-20)44-25-10-11-31(4)21(32(25,5)18-37)8-12-33(6)22(31)9-13-36-23-16-30(2,3)14-15-35(23,19-42-36)24(38)17-34(33,36)7/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20-,21-,22-,23-,24-,25+,26+,27+,28-,29+,31+,32+,33 618.41 101596925 CHEMBL3613718 BXGC0043364 Isolophanthin B C21H32O2 PLAWCHHGVYSNLQ-BBTUJRGHSA-N COC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C21H32O2/c1-19(2)17-10-7-14-13-15(20(3,4)23-6)8-9-16(14)21(17,5)12-11-18(19)22/h8-9,13,17-18,22H,7,10-12H2,1-6H3/t17-,18-,21+/m0/s1 (2S,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol 316.24 53496761 BXGC0043365 Cynaropicrin C19H22O6 KHSCYOFDKADJDJ-NQLMQOPMSA-N OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1 [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate 346.14 119093 50194430 CHEMBL374146 BXGC0043366 13-Acetyl-9-deacetyl-9-benzoyl-10-debenzoyl-taxchinin A C33H42O11 YWYQRZNXOIULGT-JGYXPHOZSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)C(=C)[C@@H](O)C[C@@H]1OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C InChI=1S/C33H42O11/c1-16-22(37)14-24(42-19(4)35)32(8)26(16)28(43-20(5)36)33(31(6,7)40)15-23(41-18(3)34)17(2)25(33)27(38)29(32)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33-/m0/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,6,10-triacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate 614.27 5315698 BXGC0043367 Glaudine C22H25NO6 STJFYCWYHROASW-URVUXULASA-N CO[C@H]1O[C@H]2c3cc(OC)c(cc3CCN([C@@H]2c2c1c1OCOc1cc2)C)OC InChI=1S/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3/t19-,20+,22+/m1/s1 399.17 12309553 BXGC0043368 n.a C10H18O3 VSZLGEHZLXBMON-VHSXEESVSA-N C[C@@]1(O)CC[C@@](C=C1)(O)C(O)(C)C InChI=1S/C10H18O3/c1-8(2,11)10(13)6-4-9(3,12)5-7-10/h4,6,11-13H,5,7H2,1-3H3/t9-,10+/m0/s1 186.13 BXGC0043369 n.a C9H10O8S FLFYNJOGDVBBMN-UHFFFAOYSA-M COC(=O)c1cc([O-])c(c(c1)OC)OS(=O)(=O)O InChI=1S/C9H10O8S/c1-15-7-4-5(9(11)16-2)3-6(10)8(7)17-18(12,13)14/h3-4,10H,1-2H3,(H,12,13,14)/p-1 277 BXGC0043370 cyclo(tyrosyl-tyrosyl) C18H18N2O4 NGPCLOGFGKJCBP-UHFFFAOYSA-N OC1=NC(Cc2ccc(cc2)O)C(=NC1Cc1ccc(cc1)O)O InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23) 3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione 326.13 192816 CHEMBL2002640 BXGC0043371 4-chlorophenol C6H5ClO WXNZTHHGJRFXKQ-UHFFFAOYSA-N Oc1ccc(cc1)Cl InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H 4-chlorophenol 128 4684 DB13154 4CH CHEMBL57053 BXGC0043372 3-Oxooleana-12-ene-29-oic acid methyl ester C31H48O3 PRTLPCCWLFLSPD-JCJNWAOQSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C31H48O3/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)32)10-9-20-21-19-28(4,25(33)34-8)16-15-27(21,3)17-18-30(20,31)6/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28+,29-,30+,31+/m0/s1 methyl (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylate 468.36 14707316 CHEMBL490342 BXGC0043373 parthenolide C15H20O3 KTEXNACQROZXEV-PVLRGYAZSA-N C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 248.14 7251185 M4Y CHEMBL388727 BXGC0043374 Salvianolic Acid A C26H22O10 YMGFTDKNIWPMGF-UCPJVGPRSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1 (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid 494.12 5281793 50414250 CHEMBL457077 BXGC0043375 3',4'-Di(beta-D-glucopyranosyloxy)-2',3,4-trihydroxychalcone C27H32O16 WHEBILOMSWILSO-HBOATGHQSA-N OC[C@H]1O[C@@H](Oc2c(ccc(c2O)C(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O16/c28-8-16-19(34)21(36)23(38)26(41-16)40-15-6-3-11(12(30)4-1-10-2-5-13(31)14(32)7-10)18(33)25(15)43-27-24(39)22(37)20(35)17(9-29)42-27/h1-7,16-17,19-24,26-29,31-39H,8-9H2/b4-1+/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27+/m1/s1 (E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]prop-2-en-1-one 612.17 102149400 BXGC0043376 sarmentine C14H23NO BFZBGTMIBOQWBA-HRCSPUOPSA-N CCCCC/C=C/C=C/C(=O)N1CCCC1 InChI=1S/C14H23NO/c1-2-3-4-5-6-7-8-11-14(16)15-12-9-10-13-15/h6-8,11H,2-5,9-10,12-13H2,1H3/b7-6+,11-8+ (2E,4E)-1-pyrrolidin-1-yldeca-2,4-dien-1-one 221.18 6440616 CHEMBL2205104 BXGC0043377 n.a C25H28O6 HCBKENVWCDLQOA-QFIPXVFZSA-N CC(=CCc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C InChI=1S/C25H28O6/c1-13(2)5-7-15-9-16(10-21(29)24(15)30)22-12-20(28)23-19(27)11-18(26)17(25(23)31-22)8-6-14(3)4/h5-6,9-11,22,26-27,29-30H,7-8,12H2,1-4H3/t22-/m0/s1 424.19 BXGC0043378 Saikosaponin S C48H78O18 YYHHNGWWKYBCRQ-BQZWUGRESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4(C([C@]3(C)CO)CC[C@@]3(C4C=CC4=C5CC(C)(C)CCC5([C@@H](C[C@@]34C)O)CO)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O18/c1-22-31(53)33(55)37(59)41(62-22)66-39-26(19-61-40-36(58)34(56)32(54)25(18-49)63-40)64-42(38(60)35(39)57)65-30-11-12-44(4)27(45(30,5)20-50)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-51)29(52)17-47(23,46)7/h8-9,22,25-42,49-60H,1 (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,6aR,6bS,8R,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)ox 942.52 11968914 BXGC0043379 Valencen C15H24 QEBNYNLSCGVZOH-UMVBOHGHSA-N CC(=C)[C@@H]1CCC2=CCC[C@H]([C@]2(C1)C)C InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15-/m1/s1 (3R,4aR,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 204.19 11160025 BXGC0043380 14-deacetyl eurylene C32H56O7 OWELNYSCYCAGMZ-SXSDURSUSA-N CC(=CCC[C@@]([C@H]1CC[C@@](O1)(C)[C@@H](CC[C@@H]([C@@]1(C)CC[C@@H](O1)[C@](CCC=C(C)C)(O)C)OC(=O)C)O)(O)C)C InChI=1S/C32H56O7/c1-22(2)12-10-18-29(6,35)26-16-20-31(8,38-26)25(34)14-15-28(37-24(5)33)32(9)21-17-27(39-32)30(7,36)19-11-13-23(3)4/h12-13,25-28,34-36H,10-11,14-21H2,1-9H3/t25-,26-,27-,28+,29+,30+,31+,32-/m1/s1 [(1S,4R)-4-hydroxy-1-[(2R,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]butyl] acetate 552.4 11786187 CHEMBL303104 BXGC0043381 5,6-dehydrolupanine C15H22N2O GSQQGCZVTAUICD-AVGNSLFASA-N O=C1CCC=C2N1C[C@@H]1C[C@H]2CN2[C@H]1CCCC2 InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11-,12-,13-/m0/s1 246.17 14379237 BXGC0043382 Glucoquiritin apioside C32H40O18 JUYBMOHJXUXKDN-AXCQTIHMSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C32H40O18/c33-9-20-22(37)24(39)26(41)29(48-20)46-15-5-6-16-17(36)8-18(47-19(16)7-15)13-1-3-14(4-2-13)45-30-27(25(40)23(38)21(10-34)49-30)50-31-28(42)32(43,11-35)12-44-31/h1-7,18,20-31,33-35,37-43H,8-12H2/t18-,20+,21+,22+,23+,24-,25-,26+,27+,28-,2 (2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 712.22 10055615 BXGC0043383 Tauroside H1 C59H96O26 PVNXMFDNBHBTQH-WZJLZQBYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1 InChI=1S/C59H96O26/c1-23-34(63)38(67)42(71)49(78-23)83-46-28(20-60)80-48(45(74)41(46)70)77-22-29-37(66)40(69)44(73)51(81-29)85-53(75)59-17-16-54(3,4)18-26(59)25-10-11-31-56(7)14-13-33(55(5,6)30(56)12-15-57(31,8)58(25,9)19-32(59)62)82-52-47(36(65)27(61)21- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S, 1220.62 21627942 BXGC0043384 Alpha-Nimolactone C23H30O5 AJBUFFHLKFFHRG-BYJJUOQFSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)O[C@@]1(CC3)C)(C)C=CC(=O)C2(C)C InChI=1S/C23H30O5/c1-13(24)27-18-11-15-20(2,3)17(25)8-9-21(15,4)14-7-10-22(5)16(23(14,18)6)12-19(26)28-22/h8-9,12,14-15,18H,7,10-11H2,1-6H3/t14-,15+,18-,21-,22-,23-/m1/s1 386.21 52952436 CHEMBL1774415 BXGC0043385 apocynol C9H12O3 BDRRAMWDUCXAKG-UHFFFAOYSA-N COc1cc(ccc1O)C(O)C InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-6,10-11H,1-2H3 4-(1-hydroxyethyl)-2-methoxyphenol 168.08 17203 BXGC0043386 Chabamide H C31H36N2O6 ZZNJMZOPONKQDU-JQDNXDNNSA-N CC(CN=C([C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H](C=C[C@@H]1c1ccc2c(c1)OCO2)C(=O)N1CCCCC1)O)C InChI=1S/C31H36N2O6/c1-19(2)16-32-30(34)29-22(20-6-10-24-26(14-20)38-17-36-24)8-9-23(31(35)33-12-4-3-5-13-33)28(29)21-7-11-25-27(15-21)39-18-37-25/h6-11,14-15,19,22-23,28-29H,3-5,12-13,16-18H2,1-2H3,(H,32,34)/t22-,23-,28-,29-/m1/s1 (1R,2S,5R,6S)-2,6-bis(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide 532.26 53242461 BXGC0043387 (-)-Miliusane Xix C19H26O4 MOGLHHCTNHEXAL-OROLVADBSA-N COC(=O)C[C@]12C[C@H](O[C@@H]1/C=C(/CCC=C(C)C)\C)C=CC2=O InChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)10-17-19(12-18(21)22-4)11-15(23-17)8-9-16(19)20/h6,8-10,15,17H,5,7,11-12H2,1-4H3/b14-10+/t15-,17-,19+/m1/s1 methyl 2-[(1S,5R,6R)-6-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-oxo-7-oxabicyclo[3.2.1]oct-2-en-5-yl]acetate 318.18 11602160 CHEMBL203140 BXGC0043388 Piprozoline C14H22N2O3S UAXYBJSAPFTPNB-ZHACJKMWSA-N CCN1/C(=C\C(=O)OCC)/SC(C1=O)N1CCCCC1 InChI=1S/C14H22N2O3S/c1-3-16-11(10-12(17)19-4-2)20-14(13(16)18)15-8-6-5-7-9-15/h10,14H,3-9H2,1-2H3/b11-10+ ethyl (2E)-2-(3-ethyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate 298.14 9904352 BXGC0043389 CATUNAROSIDE B C48H78O17 BCJASAIIFCAEHS-IQTXJTFTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O17/c1-22-30(51)33(54)35(56)39(60-22)65-38-37(64-40-36(57)34(55)31(52)25(20-49)61-40)32(53)26(21-50)62-41(38)63-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,42(58)59)18-16-46(23,47)7/h9,22,24-41,49-57H,10-21H (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl- 926.52 56595356 CHEMBL2272411 BXGC0043390 n.a C59H90O25 FGLSCPXYPJFSOF-GIDXRCJUSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]([C@H]2[C@@H](CC(=O)CC(C)C)C)(C)CC[C@H]2[C@H]3[C@@H](O)C=C3[C@]2(C)CC[C@@H](C3)O[C@@H]2O[C@H](COC(=O)c3ccc(c(c3)O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)OC)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O) InChI=1S/C59H90O25/c1-23(2)15-29(61)16-24(3)40-36(81-56-51(73)47(69)43(65)37(21-60)82-56)20-32-39-31(12-14-59(32,40)7)58(6)13-11-30(18-28(58)19-33(39)62)79-57-52(84-55-50(72)46(68)42(64)26(5)78-55)48(70)44(66)38(83-57)22-76-53(74)27-9-10-34(75-8)35(17-27) 1198.58 BXGC0043391 daphnodorin A C30H22O9 SFIBBWQCUADULX-QHCPKHFHSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c1c(cc2O)oc(c1C(=O)c1c(O)cc(cc1O)O)c1ccc(cc1)O InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-24-26(30(19)38-23)27(29(39-24)15-3-7-17(32)8-4-15)28(37)25-21(35)11-18(33)12-22(25)36/h1-8,11-13,23,31-36H,9-10H2/t23-/m0/s1 [(2S)-5-hydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo[2,3-h]chromen-9-yl]-(2,4,6-trihydroxyphenyl)methanone 526.13 72426 CHEMBL2273051 BXGC0043392 8Alpha-Hydroxy-Delta9-Tetrahydrocannabinol C21H30O3 INKUWBOHCFHXTJ-ZACQAIPSSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)[C@H](C1)O)(C)C InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17+/m1/s1 (6aR,8S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol 330.22 23620581 CHEMBL3586104 BXGC0043393 Dehydrodicatechin A C30H24O12 XNGZKGIFXTWBFN-LTVJOWCOSA-N Oc1cc2O[C@H]3[C@H](Cc2c(c1)O)O[C@@]1(C[C@@]23Oc3c(C2=CC1=O)c1O[C@@H]([C@H](Cc1c(c3)O)O)c1ccc(c(c1)O)O)O InChI=1S/C30H24O12/c31-12-4-17(33)13-7-23-28(39-21(13)5-12)29-10-30(38,42-23)24(37)8-15(29)25-22(41-29)9-18(34)14-6-20(36)26(40-27(14)25)11-1-2-16(32)19(35)3-11/h1-5,8-9,20,23,26,28,31-36,38H,6-7,10H2/t20-,23-,26+,28-,29+,30+/m0/s1 576.13 101925531 BXGC0043394 12alpha-Acetoxy-17-oxokaura-15-ene-18-oic acid C22H30O5 IVFSWFOITAPOCR-RVXFQSDISA-N O=CC1=C[C@@]23C[C@H]1[C@@H](OC(=O)C)C[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C22H30O5/c1-13(24)27-16-9-18-20(2)6-4-7-21(3,19(25)26)17(20)5-8-22(18)10-14(12-23)15(16)11-22/h10,12,15-18H,4-9,11H2,1-3H3,(H,25,26)/t15-,16+,17+,18+,20-,21-,22-/m1/s1 374.21 11372247 CHEMBL462875 BXGC0043395 Octadecanoic acid 1beta-hydroxyurs-9(11),12-diene-3beta-yl ester C48H82O3 APLACDBFAVKPCW-CCXVAZKESA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@]2([C@H](C1(C)C)CC[C@@]1(C2=CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C InChI=1S/C48H82O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(50)51-41-34-40(49)48(9)38(44(41,4)5)29-31-47(8)39(48)27-26-37-43-36(3)35(2)28-30-45(43,6)32-33-46(37,47)7/h26-27,35-36,38,40-41,43,49H,10-25,28-34H2,1-9H3/t35-,36+,38+,40-,41+,43+,45- [(1R,3S,4aS,6aS,6bR,8aR,11R,12S,12aR,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picen-3-yl] octadecanoate 706.63 12085701 BXGC0043396 dehydrosaussurealactone C15H20O2 ZNTHTBBAGNVESR-SFDCQRBFSA-N C=C[C@]1(C)CC[C@@H]2[C@@H]([C@H]1C(=C)C)OC(=O)C2=C InChI=1S/C15H20O2/c1-6-15(5)8-7-11-10(4)14(16)17-13(11)12(15)9(2)3/h6,11-13H,1-2,4,7-8H2,3,5H3/t11-,12+,13-,15+/m0/s1 (3aS,6S,7S,7aS)-6-ethenyl-6-methyl-3-methylidene-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one 232.15 44409528 CHEMBL205002 BXGC0043397 n.a C42H58O6 SJWWTRQNNRNTPU-TXMRFIEASA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@]1(C)O)OC(=O)C)\C InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34 658.42 BXGC0043398 Glyasperin D C22H26O5 DDMAUIOCNQXFHL-AWEZNQCLSA-N COc1c2C[C@@H](COc2cc(c1CC=C(C)C)OC)c1ccc(cc1O)O InChI=1S/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m0/s1 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol 370.18 480860 50172095 CHEMBL1563332 BXGC0043399 n.a C15H26O3 XPNTZHDXQQJTAF-MXAVVETBSA-N OC[C@@]([C@H]1CC[C@]2(C(=C(C)CC[C@@H]2O)C1)C)(O)C InChI=1S/C15H26O3/c1-10-4-5-13(17)14(2)7-6-11(8-12(10)14)15(3,18)9-16/h11,13,16-18H,4-9H2,1-3H3/t11-,13-,14-,15-/m0/s1 (2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol 254.19 71524401 BXGC0043400 7-[(E)-3-(4-Hydroxyphenyl)-2-propenoyl]patrinoside C30H40O13 YBPRXLUHKFNPNS-ZHSMRHMWSA-N OC[C@H]1[C@@H](OC(=O)/C=C/c2ccc(cc2)O)C[C@H]2[C@@H]1[C@@H](OC=C2CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)CC(C)C InChI=1S/C30H40O13/c1-15(2)9-24(35)43-29-25-19(17(13-39-29)14-40-30-28(38)27(37)26(36)22(12-32)42-30)10-21(20(25)11-31)41-23(34)8-5-16-3-6-18(33)7-4-16/h3-8,13,15,19-22,25-33,36-38H,9-12,14H2,1-2H3/b8-5+/t19-,20+,21+,22-,25+,26-,27+,28-,29+,30-/m1/s1 [(1S,4aS,6S,7S,7aS)-7-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate 608.25 102148076 BXGC0043401 naringenin-6-C-glucoside C21H22O10 QKPKGDDHOGIEOO-JVVVWQBKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O InChI=1S/C21H22O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-4,6,12,14,17,19-23,25-29H,5,7H2/t12-,14+,17+,19-,20+,21-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 434.12 160711 BXGC0043402 Annosqualine C19H19NO5 ZBSGRDVSJUEZRW-CQSZACIVSA-N COc1c2CCN3[C@@H](c2cc(c1OC)O)CC1(C3=O)C=CC(=O)C=C1 InChI=1S/C19H19NO5/c1-24-16-12-5-8-20-14(13(12)9-15(22)17(16)25-2)10-19(18(20)23)6-3-11(21)4-7-19/h3-4,6-7,9,14,22H,5,8,10H2,1-2H3/t14-/m1/s1 (10bR)-9-hydroxy-7,8-dimethoxyspiro[1,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-2,4'-cyclohexa-2,5-diene]-1',3-dione 341.13 12096980 BXGC0043403 Taxuspine E C31H40O11 YCZNPMNCGXIWNH-UFJLMRSISA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)[C@@H](O)[C@H](O)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)O)OC(=O)C InChI=1S/C31H40O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,25(36)23(35)22(15)28(31,4)5)20(40-16(2)32)12-21-30(24,14-39-21)42-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31+/m0/s1 588.26 5321747 CHEMBL464306 BXGC0043404 (8S,8'r)-Nortrachelogenin 8-O-Beta-D-Glucopyranoside C26H32O12 YAVQULWQXQRTKS-QDYGYTTASA-N OC[C@H]1O[C@@H](O[C@@]2(Cc3ccc(c(c3)OC)O)[C@@H](COC2=O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(33)26(15,10-14-4-6-17(29)19(9-14)35-2)38-24-23(32)22(31)21(30)20(11-27)37-24/h3-6,8-9,15,20-24,27-32H,7,10-12H2,1-2H3/t15-,20-,21-,22+,23-,24+,26+/m1/s1 (3S,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one 536.19 72948060 CHEMBL3098861 BXGC0043405 n-Hexacosanyl isovalerate C31H62O2 MFXZZHIZDYBJQM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C)C InChI=1S/C31H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-31(32)29-30(2)3/h30H,4-29H2,1-3H3 hexacosyl 3-methylbutanoate 466.47 5318034 BXGC0043406 n.a C41H66O13 CTTLCTYXPWGOMY-WRHZNNERSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)44)53-34-32(28(45)22(43)19-51-34)54-33-31(48)30(47)29(46)23(18-42)52-33/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50)/t21-,22-,23+,24-,25+,2 766.45 BXGC0043407 iridolactone C10H16O2 LYEFRAMOOLOUKA-XGEHTFHBSA-N C[C@@H]1CC[C@@H]2[C@H]1COC(=O)[C@H]2C InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7+,8+,9+/m1/s1 (4S,4aR,7R,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one 168.12 120743 BXGC0043408 cis-6-Shogaol C17H24O3 OQWKEEOHDMUXEO-FPLPWBNLSA-N CCCCC/C=C\C(=O)CCc1ccc(c(c1)OC)O InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7- (Z)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one 276.17 12315512 BXGC0043409 1-(beta-D-Glucopyranosyl)-3-ethyl-4-methyl-1H-pyrrole-2,5-dione C13H19NO7 IPUNBNMYMPOIEC-OAZVDXGHSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)C(=C(C1=O)CC)C InChI=1S/C13H19NO7/c1-3-6-5(2)11(19)14(12(6)20)13-10(18)9(17)8(16)7(4-15)21-13/h7-10,13,15-18H,3-4H2,1-2H3/t7-,8-,9+,10-,13-/m1/s1 3-ethyl-4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione 301.12 100933901 BXGC0043410 cynarine C25H24O12 IYXQRCXQQWUFQV-KYPMKJFLSA-N O=C(OC1C(O)CC(CC1O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3-,8-4+ 4-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexane-1-carboxylic acid 516.13 54610010 CHEMBL4297038 BXGC0043411 3-C-methylerythritol C5H12O4 HGVJFBSSLICXEM-UHNVWZDZSA-N OC[C@H]([C@](CO)(O)C)O InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5+/m1/s1 (2S,3R)-2-methylbutane-1,2,3,4-tetrol 136.07 11400799 BXGC0043412 Ialibinone C C22H30O4 DKJCHNIBHLUBRY-KMGGUHKOSA-N CCC(C(=O)C1=C(O)[C@]2(C(=O)C3(C1=O)C[C@H](C([C@@H]3C2)(C)C)C(=C)C)C)C InChI=1S/C22H30O4/c1-8-12(4)16(23)15-17(24)21(7)10-14-20(5,6)13(11(2)3)9-22(14,18(15)25)19(21)26/h12-14,24H,2,8-10H2,1,3-7H3/t12?,13-,14-,21-,22?/m0/s1 358.21 10473587 BXGC0043413 Debromoelastol C15H23ClO UOBRYTSETJXBTL-DOMZBBRYSA-N O[C@@H]1CC(=C)[C@]2(C(C1)(C)C)CCC(=C(C2)Cl)C InChI=1S/C15H23ClO/c1-10-5-6-15(9-13(10)16)11(2)7-12(17)8-14(15,3)4/h12,17H,2,5-9H2,1,3-4H3/t12-,15+/m1/s1 (3S,6R)-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol 254.14 102233554 BXGC0043414 Hasubanonine C21H27NO5 DXUSNRCTWFHYFS-UHFFFAOYSA-N COC1=C(OC)C23C(CC1=O)(CCN3C)c1c(CC2)ccc(c1OC)OC InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3 373.19 628879 BXGC0043415 Phytol C20H40O BOTWFXYSPFMFNR-HKWRFOASSA-N OC/C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15- (Z)-3,7,11,15-tetramethylhexadec-2-en-1-ol 296.31 5320547 BXGC0043416 8-hydroxygeraniol C10H18O2 PREUOUJFXMCMSJ-TXFIJWAUSA-N OC/C=C(/CC/C=C(/CO)\C)\C InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+ (2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol 170.13 5363397 BXGC0043417 19alpha-Hydroxy-3-oxo-5alpha-oleana-12-ene-28-oic acid C30H46O4 NFBBPROWDXTYCL-OEMDQZJXSA-N OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2[C@@H](C(CC1)(C)C)O)C InChI=1S/C30H46O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-20,22-23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,22+,23-,27-,28+,29+,30-/m0/s1 (1S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 470.34 11843702 CHEMBL496075 BXGC0043418 lycojapodine A C16H23NO3 QZNUIODTYIUAMN-KNPMLCFXSA-N C[C@@H]1C[C@H]2CC(=O)O[C@@]3(C1)[C@]12CCCN3CCCC1=O InChI=1S/C16H23NO3/c1-11-8-12-9-14(19)20-16(10-11)15(12)5-3-7-17(16)6-2-4-13(15)18/h11-12H,2-10H2,1H3/t11-,12+,15+,16+/m1/s1 277.17 25258213 BXGC0043419 Erycebenin E C18H20O5 JCLYSCYJVYARSD-INIZCTEOSA-N COc1ccc(c(c1)O)[C@@H]1CCc2c(O1)cc(cc2OC)OC InChI=1S/C18H20O5/c1-20-11-4-5-13(15(19)8-11)16-7-6-14-17(22-3)9-12(21-2)10-18(14)23-16/h4-5,8-10,16,19H,6-7H2,1-3H3/t16-/m0/s1 2-[(2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-5-methoxyphenol 316.13 16093658 CHEMBL241569 BXGC0043420 n.a C20H26O3 MWYQRKSBBTVTOQ-CCXUCLJPSA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@H]2C/C=C(\C(=O)CC/C(=C/CC1)/C)/C InChI=1S/C20H26O3/c1-13-6-5-7-14(2)12-19-17(16(4)20(22)23-19)10-9-15(3)18(21)11-8-13/h6,9,12,17,19H,4-5,7-8,10-11H2,1-3H3/b13-6+,14-12+,15-9-/t17-,19-/m1/s1 314.19 BXGC0043421 n.a C34H50N4O9 BIQCEMHDTROADW-WXPRWIBRSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C)O InChI=1S/C34H50N4O9/c1-31-13-9-21(47-28(41)8-6-26(39)38-25(29(42)43)4-3-17-37-30(35)36)18-33(31,44)15-11-24-23(31)10-14-32(2)22(12-16-34(24,32)45)20-5-7-27(40)46-19-20/h5,7,19,21-25,44-45H,3-4,6,8-18H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)/t21-,22+,23-,24 658.36 BXGC0043422 5-hydroxy-2,6,8-trimethylchromone 7-O-beta-D-glucopyranoside C18H22O9 SYRSLDAOMRWYGP-MLTZOPNTSA-N OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2C)oc(cc3=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H22O9/c1-6-4-9(20)11-12(21)7(2)16(8(3)17(11)25-6)27-18-15(24)14(23)13(22)10(5-19)26-18/h4,10,13-15,18-19,21-24H,5H2,1-3H3/t10-,13-,14+,15-,18+/m1/s1 5-hydroxy-2,6,8-trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 382.13 10022766 CHEMBL2164950 BXGC0043423 2-Phenethyl-6-methoxychromone C18H16O3 JOYYVGVYUHRBAE-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)cc(o2)CCc1ccccc1 InChI=1S/C18H16O3/c1-20-14-9-10-18-16(11-14)17(19)12-15(21-18)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3 6-methoxy-2-(2-phenylethyl)chromen-4-one 280.11 5319482 BXGC0043424 18-Norabieta-8,11,13-trien-4-ol C19H28O SOJWLJKPIIODOH-GUDVDZBRSA-N CC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)O)C InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18-,19-/m1/s1 (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol 272.21 15605917 BXGC0043425 ACMC-20mvm4 C21H22O8 YSFDTCPVUDPZGB-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)c(OC)cc(c2OC)OC InChI=1S/C21H22O8/c1-23-14-7-11(8-15(24-2)19(14)27-5)13-9-12(22)18-20(28-6)16(25-3)10-17(26-4)21(18)29-13/h7-10H,1-6H3 5,6,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 402.13 44257604 BXGC0043426 n.a C16H17NO3 WACRUQHXMQEKEV-ARFHVFGLSA-N O[C@@H]1CN2[C@@H]3[C@@]1(C=CCC3)c1cc3OCOc3cc1C2 InChI=1S/C16H17NO3/c18-15-8-17-7-10-5-12-13(20-9-19-12)6-11(10)16(15)4-2-1-3-14(16)17/h2,4-6,14-15,18H,1,3,7-9H2/t14-,15+,16+/m0/s1 271.12 BXGC0043427 siphonaxanthin C40H56O4 SUCKEYMKNGZJHK-ZARIWKGHSA-N OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)/C)/C)\C)/C(=O)CC1=C(C)C[C@H](CC1(C)C)O InChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,36-/m0/ (3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one 600.42 11204185 BXGC0043428 n.a C20H24O3 UROCNXFJCGEDGU-TTZGODJUSA-N COC(=O)/C=C/c1ccc(cc1)OC/C=C(/C/C=C/C(=C)C)\C InChI=1S/C20H24O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h5-6,8-14H,1,7,15H2,2-4H3/b6-5+,13-10+,17-14+ 312.17 BXGC0043429 6,7-Dihydroxy-4-Phenylcoumarin C15H10O4 TZRNJQYCOSMOJS-UHFFFAOYSA-N O=c1oc2cc(O)c(cc2c(c1)c1ccccc1)O InChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H 6,7-dihydroxy-4-phenylchromen-2-one 254.06 5320203 50327653 CHEMBL1255818 BXGC0043430 astragaloside A C41H68O14 QMNWISYXSJWHRY-CSXKERSZSA-N OC[C@H]1O[C@@H](O[C@@H]2CC3C4([C@@]5(C2C(C)(C)C(CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23?,24?,25+ 784.46 158694 BXGC0043431 5-ETHYL-2-METHYLHEPTANE C10H22 DGEMPTLPTFNEHJ-UHFFFAOYSA-N CCC(CCC(C)C)CC InChI=1S/C10H22/c1-5-10(6-2)8-7-9(3)4/h9-10H,5-8H2,1-4H3 5-ethyl-2-methylheptane 142.17 26056 BXGC0043432 cis-Sabinol C10H16O MDFQXBNVOAKNAY-UTLUCORTSA-N CC([C@]12C[C@@H]2C(=C)[C@H](C1)O)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9+,10+/m1/s1 (1S,3S,5S)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 152.12 12315160 BXGC0043433 Octahydro-7beta-bromo-5beta,8abeta-dimethyl-3beta-(1-methylethenyl)naphthalen-4abeta(8aH)-ol C15H25BrO XNOFZVKLWOSSOU-QRTUWBSPSA-N Br[C@@H]1C[C@H](C)[C@@]2([C@@](C1)(C)CC[C@H](C2)C(=C)C)O InChI=1S/C15H25BrO/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h11-13,17H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-/m0/s1 (2R,4S,4aS,6R,8aS)-2-bromo-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol 300.11 21773757 BXGC0043434 n.a C20H26O5 BLTFQIZNHIDNKJ-JWWDXQHGSA-N C/C=C(\C(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@](C=C2)(C)O)C)/C InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-11(3)13-7-8-20(5,23)16(13)17-15(14)12(4)19(22)25-17/h6-8,12,14-17,23H,9H2,1-5H3/b10-6-/t12-,14-,15+,16-,17-,20-/m0/s1 346.18 BXGC0043435 16alpha-Acetoxycalactin C31H42O11 BMPDNBQADRWROC-UGLGPMQLSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)C InChI=1S/C31H42O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24-,26+,27+,28-,29- 590.27 101676752 BXGC0043436 D-Hydroxyglutarate C5H8O5 HWXBTNAVRSUOJR-GSVOUGTGSA-N OC(=O)CC[C@H](C(=O)O)O InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1 (2R)-2-hydroxypentanedioic acid 148.04 439391 2HG 50361471 CHEMBL1614745 BXGC0043437 6beta-Hydroxyferruginol C20H30O2 XEJHUBFVQWSNJW-WSTZPKSXSA-N O[C@@H]1Cc2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O InChI=1S/C20H30O2/c1-12(2)14-9-13-10-17(22)18-19(3,4)7-6-8-20(18,5)15(13)11-16(14)21/h9,11-12,17-18,21-22H,6-8,10H2,1-5H3/t17-,18+,20-/m1/s1 (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,9-diol 302.22 14378752 CHEMBL1094422 BXGC0043438 2-Ethyl-2,4,5-trimethyl-1,3-dioxolane C8H16O2 ZRKDAOBWBAZESR-UHFFFAOYSA-N CCC1(C)OC(C(O1)C)C InChI=1S/C8H16O2/c1-5-8(4)9-6(2)7(3)10-8/h6-7H,5H2,1-4H3 2-ethyl-2,4,5-trimethyl-1,3-dioxolane 144.12 221881 BXGC0043439 n.a C17H10O5 HQXNJTYEMIKUKO-UHFFFAOYSA-N Oc1cc(ccc1O)c1cc(=O)c2c(o1)c1ccoc1cc2 InChI=1S/C17H10O5/c18-12-3-1-9(7-14(12)20)16-8-13(19)10-2-4-15-11(5-6-21-15)17(10)22-16/h1-8,18,20H 2-(3,4-dihydroxyphenyl)furo[2,3-h]chromen-4-one 294.05 44537938 CHEMBL573853 BXGC0043440 n.a C48H36O30 STYWZBSDQCXNQL-SHKFCUBHSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-45(69)17-7-26(55)36(63)27(56)8-17)41(48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18)77-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61) 1092.13 BXGC0043441 Ridentin C15H20O4 KQCHEWVHXSAJIA-ISMVJUEGSA-N O[C@H]1C[C@@H](O)C(=C)CC[C@@H]2[C@@H](/C=C\1/C)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6-/t11-,12+,13-,14+/m0/s1 (3aS,7R,9S,10Z,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one 264.14 6441492 BXGC0043442 Pachyphyllone C20H28O3 UXYAZXBEJDOGCG-VHKYSDTDSA-N OC1=C2[C@]3(C=C(C1=O)C(C)C)CC[C@@H]1[C@@]2(CCCC1(C)C)CO3 InChI=1S/C20H28O3/c1-12(2)13-10-20-9-6-14-18(3,4)7-5-8-19(14,11-23-20)17(20)16(22)15(13)21/h10,12,14,22H,5-9,11H2,1-4H3/t14-,19+,20+/m0/s1 316.2 44566415 CHEMBL491878 BXGC0043443 WILFORNINE C C50H53NO20 WTRGNKRBOZTZCU-PYMTWWKESA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)c1ccccc1)(C)COC(=O)c1cccnc1CC[C@@](C(=O)O3)(C)OC(=O)c1ccccc1)(C)O InChI=1S/C50H53NO20/c1-26(52)62-25-49-40(66-29(4)55)36(64-27(2)53)35-38(68-42(57)31-16-11-9-12-17-31)50(49)48(8,61)39(37(65-28(3)54)41(49)67-30(5)56)69-45(60)46(6,70-43(58)32-18-13-10-14-19-32)22-21-34-33(20-15-23-51-34)44(59)63-24-47(35,7)71-50/h9-20,23, 987.32 44584749 CHEMBL509162 BXGC0043444 (1S,5S)-3alpha-Hydroxy-7,7-dimethyl-2-methylenebicyclo[3.1.1]heptan-6-one C10H14O2 QUTUSZBTKJKDDB-PRJMDXOYSA-N C=C1[C@H](O)C[C@@H]2C(=O)[C@H]1C2(C)C InChI=1S/C10H14O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-8,11H,1,4H2,2-3H3/t6-,7-,8+/m1/s1 (1S,3R,5S)-3-hydroxy-6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptan-7-one 166.1 14335251 BXGC0043445 Methyl aristolochate C18H13NO7 RZUABJWVTLHGHJ-UHFFFAOYSA-N COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)N(=O)=O InChI=1S/C18H13NO7/c1-23-13-5-3-4-9-10(13)6-12(19(21)22)15-11(18(20)24-2)7-14-17(16(9)15)26-8-25-14/h3-7H,8H2,1-2H3 methyl 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate 355.07 96709 CHEMBL1684823 BXGC0043446 N2-Methylfangchinoline C38H42N2O6 WMLUIAYRBBKAJC-KYJUHHDHSA-O COc1cc2CC[N+]([C@@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)(C)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)42-4)18-30-36-26(14-16-40(30,2)3)21-35(44-6)37(41)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+1/t29-,30-/m0/s1 623.31 14753650 BXGC0043447 n.a C28H26O7 DSDQYPOXSDSSCO-UHFFFAOYSA-N COc1c(cc(c2c1cccc2)OC)C(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,31H,14-15H2,1-4H3 474.17 CHEMBL184182 BXGC0043448 n.a C18H23NO5 PXSBFPSCQXSITH-BQULAQKPSA-N CO[C@@H]1[C@@H](O)[C@H]2c3cc(OC)c(cc3CN3[C@@H]2[C@@]2([C@H]1O2)CC3)OC InChI=1S/C18H23NO5/c1-21-11-6-9-8-19-5-4-18-16(19)13(10(9)7-12(11)22-2)14(20)15(23-3)17(18)24-18/h6-7,13-17,20H,4-5,8H2,1-3H3/t13-,14+,15-,16+,17+,18-/m1/s1 333.16 BXGC0043449 n.a C21H30O9 FTIDKIAZUNXNCJ-WBYQCALVSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]3(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-8-10-4-5-21(3,27)11-6-12(9(2)14(11)18(10)30-19(8)26)28-20-17(25)16(24)15(23)13(7-22)29-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3/t10-,11+,12-,13+,14-,15+,16-,17+,18-,20+,21+/m0/s1 (3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 426.19 21636136 BXGC0043450 sabinol C10H16O MDFQXBNVOAKNAY-HWOCKDDLSA-N CC(C12CC2C(=C)[C@@H](C1)O)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8?,9-,10?/m1/s1 (3R)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 152.12 42626428 BXGC0043451 Endiandrin B C20H24O4 QDBUCXMBHJMGCN-JARDSOJUSA-N COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H]([C@@H]1c1ccc(c(c1)OC)O)C InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+ 4-[(1R,2S,3R,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenol 328.17 25242508 50339596 CHEMBL517222 BXGC0043452 (1S,4E,6R,7R)-4-Methyl-7-(1-hydroxy-1-methylethyl)-10-methylene-4-cyclodecene-1,6-diol C15H26O3 VFQLUDQXKLLHAN-LTNQLONOSA-N C/C/1=C\[C@@H](O)[C@@H](CCC(=C)[C@H](CC1)O)C(O)(C)C InChI=1S/C15H26O3/c1-10-5-8-13(16)11(2)6-7-12(14(17)9-10)15(3,4)18/h9,12-14,16-18H,2,5-8H2,1,3-4H3/b10-9+/t12-,13+,14-/m1/s1 (1R,2E,6S,10R)-10-(2-hydroxypropan-2-yl)-3-methyl-7-methylidenecyclodec-2-ene-1,6-diol 254.19 15479892 BXGC0043453 strychnistenolide C15H18O4 CMOIXESTWPHDCC-MOGPIVFESA-N C=C1[C@H]2C[C@H]2[C@]2([C@H]1[C@@H](O)C1=C(C)C(=O)OC1(C2)O)C InChI=1S/C15H18O4/c1-6-8-4-9(8)14(3)5-15(18)11(12(16)10(6)14)7(2)13(17)19-15/h8-10,12,16,18H,1,4-5H2,2-3H3/t8-,9-,10-,12-,14+,15?/m1/s1 262.12 15484712 BXGC0043454 HELIOSUPINE C20H31NO7 HRSGCYGUWHGOPY-NCECIAKWSA-N C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)(C(O)C)O)/C InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13?,15-,16+,20+/m0/s1 [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 397.21 10363418 BXGC0043455 n.a C30H50O2 FVWJYYTZTCVBKE-VRZMZIEQSA-N OC[C@@]12CC[C@@H]([C@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23-,24+,25+,27+,28-,29-,30-/m1/s1 442.38 BXGC0043456 n.a C29H32O16 ZPMHWGODKDJELN-DBRMIQJQSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OC)O InChI=1S/C29H32O16/c1-29(39,9-19(32)33)10-20(34)42-11-18-22(35)24(37)25(38)28(44-18)45-27-23(36)21-15(31)7-13(40-2)8-17(21)43-26(27)12-4-5-14(30)16(6-12)41-3/h4-8,18,22,24-25,28,30-31,35,37-39H,9-11H2,1-3H3,(H,32,33)/t18-,22+,24-,25-,28-,29-/m0/s1 636.17 BXGC0043457 Violanthin C27H30O14 MVOUGOXRXQDXDC-DZGUJOOGSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@@H](C)[C@@H](C(C2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13?,17-,18+,21?,22-,23?,24?,26-,27-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one 578.16 44257675 BXGC0043458 moellendorffiline C26H20O10 LRROJPIKHKKOOJ-UHFFFAOYSA-N COc1c2C3C(C(=O)Oc2c2c(c1OC)occ2)C1C3c2c(OC)c(OC)c3c(c2OC1=O)cco3 InChI=1S/C26H20O10/c1-29-21-15-11-12-14(13(11)25(27)35-17(15)9-5-7-33-19(9)23(21)31-3)26(28)36-18-10-6-8-34-20(10)24(32-4)22(30-2)16(12)18/h5-8,11-14H,1-4H3 492.11 128785 BXGC0043459 n.a C19H30O7 CHEIWKRTMHHGDF-JVCYRXHHSA-N OC[C@H]1O[C@@H](O[C@@H](/C=C/C2=C(C)CC(=O)CC2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,11,14-18,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,14-,15-,16+,17-,18-/m1/s1 370.2 BXGC0043460 Isochamanetin C22H18O5 KSBALECVCJXYHU-IBGZPJMESA-N O=C1C[C@H](Oc2c1c(O)c(c(c2)O)Cc1ccccc1O)c1ccccc1 InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-20-21(22(15)26)18(25)12-19(27-20)13-6-2-1-3-7-13/h1-9,11,19,23-24,26H,10,12H2/t19-/m0/s1 (2S)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 362.12 5318528 CHEMBL1835966 BXGC0043461 Lumicolchicines C22H25NO6 VKPVZFOUXUQJMW-FHSNZYRGSA-N COC1=C[C@H]2[C@@H](C1=O)C1=C2c2c(CC[C@@H]1N=C(O)C)cc(c(c2OC)OC)OC InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m1/s1 399.17 244898 CHEMBL527025 BXGC0043462 medicarpin C16H14O4 NSRJSISNDPOJOP-BBRMVZONSA-N COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1 (6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol 270.09 336327 CHEMBL238845 BXGC0043463 n.a C30H36O7 YMILJRPIVTZKTL-TWEKAJSDSA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C[C@H](C(=C)C)O)O)/CCC=C(C)C InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)9-10-20-19(11-12-22(31)29(20)35)26-15-25(34)28-27(37-26)14-24(33)21(30(28)36)13-23(32)17(3)4/h7,9,11-12,14,23,26,31-33,35-36H,3,6,8,10,13,15H2,1-2,4-5H3/b18-9+/t23-,26+/m1/s1 508.25 BXGC0043464 baimuxinol C15H26O2 YBLZTLDYFAHJHH-DHMWGJHJSA-N OC[C@@H]1CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C InChI=1S/C15H26O2/c1-13(2)11-6-8-14(3)7-4-5-12(10-16)15(14,9-11)17-13/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15+/m1/s1 238.19 128735 BXGC0043465 Fuscaxanthone A C29H32O6 XDMFZDJOFFBFDK-LICLKQGHSA-N COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C InChI=1S/C29H32O6/c1-16(2)8-7-9-17(3)10-11-19-24-22(14-20(30)28(19)33-6)34-23-15-21-18(12-13-29(4,5)35-21)26(31)25(23)27(24)32/h8,10,12-15,30-31H,7,9,11H2,1-6H3/b17-10+ 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,9-dihydroxy-8-methoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one 476.22 5324264 CHEMBL3421661 BXGC0043466 n.a C21H25NO3 KAYVDASZRFLFRZ-LACVXDJBSA-N O=C(N1CCCCC1)/C=C\C=C/CC/C=C\c1ccc2c(c1)OCO2 InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2-,10-6-,11-7- 339.18 BXGC0043467 n.a C27H28O10 BHZYGNYHCAQMLT-JTSKRJEESA-N OC[C@H](Oc1ccccc1OC)COc1c(OC)cc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C27H28O10/c1-32-20-6-4-5-7-21(20)36-17(13-28)14-35-27-24(33-2)8-15(9-25(27)34-3)22-12-19(31)26-18(30)10-16(29)11-23(26)37-22/h4-11,17,22,28-30H,12-14H2,1-3H3/t17-,22-/m0/s1 512.17 BXGC0043468 n.a C20H14O8 APOQDYUENSVQGT-BRSBDYLESA-N O=C1O[C@@H]([C@H]2[C@@H]1[C@H](OC2=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H14O8/c21-19-15-16(18(28-19)10-2-4-12-14(6-10)26-8-24-12)20(22)27-17(15)9-1-3-11-13(5-9)25-7-23-11/h1-6,15-18H,7-8H2/t15-,16-,17-,18-/m1/s1 382.07 BXGC0043469 stepharine C18H19NO3 OGJKMZVUJJYWKO-UHFFFAOYSA-N COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)CC3NCC2 InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3 297.14 98455 CHEMBL1975436 BXGC0043470 n.a C84H140O39 UHUAYGDURUHVSG-SJEXBDAWSA-N OCCCCCCC[C@H](CCCCCC[C@@H](C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)C[C InChI=1S/C84H140O39/c1-38-64(120-72-60(101)55(96)48(34-112-72)118-76-67(105)83(108,36-87)37-113-76)57(98)62(103)73(114-38)121-66-63(104)65(119-69(106)46(116-71-59(100)53(94)45(91)32-110-71)20-16-12-11-15-19-40(88)18-14-10-9-13-17-27-85)39(2)115-75(66)123- 1772.9 BXGC0043471 n.a C20H30O2 CAYPXRVDKAIIKY-SSCWMJKZSA-N C[C@H]1CC[C@@H]2O[C@@]2(C)CC/C(=C\c2oc(C1)cc2C)/C(C)C InChI=1S/C20H30O2/c1-13(2)16-8-9-20(5)19(22-20)7-6-14(3)10-17-11-15(4)18(12-16)21-17/h11-14,19H,6-10H2,1-5H3/b16-12+/t14-,19-,20-/m0/s1 302.22 BXGC0043472 Pyrethrins C22H28O5 VJFUPGQZSXIULQ-QYVAASDLSA-N C=C/C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+/t16-,18+,19+/m1/s1 [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate 372.19 6433155 BXGC0043473 n.a C56H42O12 PXUKGIXMZKRNMI-IDTXHYEZSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc3c4c2[C@@H]([C@@H]1c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O)[C@H](c1ccc(cc1)O)c1c([C@H]4[C@@H](O3)c2ccc(cc2)O)cc(cc1O)O InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-45(26-3-11-31(58)12-4-26)49(53(44)54(51)52)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-2 906.27 BXGC0043474 Scutebarbatine J C34H38N2O9 MCZQKBCMIDJMDT-RJGRQJGLSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(=CCC[C@@H]2[C@@]2([C@@]1(C)O[C@@]1(COC(=O)C1)C[C@@H]2OC(=O)c1cccnc1)C)C InChI=1S/C34H38N2O9/c1-20-9-6-12-24-31(20,3)27(44-30(40)23-11-8-14-36-18-23)28(42-21(2)37)33(5)32(24,4)25(15-34(45-33)16-26(38)41-19-34)43-29(39)22-10-7-13-35-17-22/h7-11,13-14,17-18,24-25,27-28H,6,12,15-16,19H2,1-5H3/t24-,25-,27-,28-,31-,32-,33-,34-/m0/s [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate 618.26 23583633 BXGC0043475 Methyl (Z)-4-decenoate C11H20O2 CRHITZQXHNFRAZ-FPLPWBNLSA-N CCCCC/C=C\CCC(=O)OC InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h7-8H,3-6,9-10H2,1-2H3/b8-7- methyl (Z)-dec-4-enoate 184.15 5352371 BXGC0043476 Cinchonine, 99% C19H22N2O KMPWYEUPVWOPIM-AZZCIJICSA-N C=C[C@H]1CN2CCC1CC2C(c1ccnc2c1cccc2)O InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18?,19?/m0/s1 [(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol 294.17 21862290 BXGC0043477 Sarmentosumin A C43H36O8 GFIDXEMAMVCCCW-KDXMTYKHSA-N Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c(c2c1O[C@@H](CC2=O)c1ccccc1)O)Cc1cc(ccc1O)Cc1ccccc1O InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-33-41(49)32(22-29-11-5-7-13-35(29)45)42(50)40-38(48)24-39(51-43(33)40)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1 (2S)-5,7-dihydroxy-8-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 680.24 56600474 CHEMBL1835962 BXGC0043478 Sarsasapogenone C27H42O3 CIBAPVLFORANSS-JKHLITOYSA-N CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)C1CC[C@H]3[C@](C1CC2)(C)CCC(=O)C3)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16?,17-,18+,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1 414.31 6708616 BXGC0043479 8,13-Dioxo-15,16,20-trinorlabdan-19-oic acid C17H26O4 FNOAGICHBKKJLR-JFOHDYCDSA-N CC(=O)CC[C@H]1C(=O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C17H26O4/c1-11(18)5-6-12-13(19)7-8-14-16(12,2)9-4-10-17(14,3)15(20)21/h12,14H,4-10H2,1-3H3,(H,20,21)/t12-,14+,16+,17-/m0/s1 (1S,4aS,5R,8aR)-1,4a-dimethyl-6-oxo-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 294.18 101687161 BXGC0043480 Isodesacetyluvaricin C37H66O6 URLVCROWVOSNPT-JOZNLICQSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@H](OC1=O)C)O)O InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32-,33-,34-,35-,36-/m1/s1 (2R)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 606.49 44591854 CHEMBL484529 BXGC0043481 pisonianone C17H14O6 PDDVFFPFQMGXKN-UHFFFAOYSA-N COc1c(O)c(C)c2c(c1O)c(=O)c(co2)c1ccccc1O InChI=1S/C17H14O6/c1-8-13(19)17(22-2)15(21)12-14(20)10(7-23-16(8)12)9-5-3-4-6-11(9)18/h3-7,18-19,21H,1-2H3 5,7-dihydroxy-3-(2-hydroxyphenyl)-6-methoxy-8-methylchromen-4-one 314.08 53354909 CHEMBL1802145 BXGC0043482 n.a C20H34O2 LNAOVKVRRZWZJC-PSJFLHOJSA-N C/C=C(/[C@@H]1C[C@H]2[C@@](O1)(C)C[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O)\C InChI=1S/C20H34O2/c1-7-13(2)15-11-16-19(5)10-8-9-18(3,4)17(19)14(21)12-20(16,6)22-15/h7,14-17,21H,8-12H2,1-6H3/b13-7+/t14-,15+,16-,17+,19-,20-/m1/s1 306.26 BXGC0043483 MEGxp0_000145 C16H22O9 LIVNOUBJFOXZOR-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cc(OC)ccc2CCC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O9/c1-23-9-4-2-8(3-5-12(18)19)10(6-9)24-16-15(22)14(21)13(20)11(7-17)25-16/h2,4,6,11,13-17,20-22H,3,5,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1 3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid 358.13 11100427 BXGC0043484 Lespeflorin D1 C26H30O5 XCHYGHACCAXWJR-NRFANRHFSA-N COc1c(ccc(c1CC=C(C)C)O)[C@@H]1COc2c(C1=O)ccc(c2CC=C(C)C)O InChI=1S/C26H30O5/c1-15(2)6-8-18-22(27)12-10-17(25(18)30-5)21-14-31-26-19(9-7-16(3)4)23(28)13-11-20(26)24(21)29/h6-7,10-13,21,27-28H,8-9,14H2,1-5H3/t21-/m0/s1 (3R)-7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 422.21 25227610 CHEMBL554273 BXGC0043485 4-[2-[(1R,5R,8As)-5,8A-Dimethyl-2-Methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-1-Yl]Ethyl]-2H-Furan-5-One C26H40O8 YGCYRQKJYWQXHG-XWISJEPMSA-N OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3(C2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19?,20-,21+,22-,24-,25+,26+/m1/s1 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 480.27 24980083 CHEMBL1316546 BXGC0043486 Melianotriol C30H50O5 IKJQENAHDRKFKL-OKSHLEKCSA-N OC1O[C@H](C[C@H]1[C@@H]1CC[C@]2(C1(C)CCC1C2=CCC2[C@]1(C)CCC(C2(C)C)O)C)C(C(O)(C)C)O InChI=1S/C30H50O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-25,31-34H,9-16H2,1-7H3/t17-,18-,19?,21+,22?,23?,24?,25?,28+,29?,30+/m0/s1 1-[(2R,4S)-5-hydroxy-4-[(10R,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropane-1,2-diol 490.37 5319345 BXGC0043487 Chikusetsusaponin-Iva Butyl Ester C46H74O14 UMELIPOCPCVHGJ-GUQBEPFPSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyo 850.51 44566502 CHEMBL502145 BXGC0043488 n.a C30H52O3 WXEDFMFXCHAOME-MOPUHNFBSA-N C[C@H]([C@@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC[C@@H](C(O)(C)C)O InChI=1S/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h14,19-20,22-25,31-33H,9-13,15-18H2,1-8H3/t19-,20-,22+,23-,24-,25-,28+,29+,30-/m0/s1 460.39 BXGC0043489 hexylphosphonic acid diethyl ester C10H23O3P VVUJWLDQIIFQHI-UHFFFAOYSA-N CCCCCCP(=O)(OCC)OCC InChI=1S/C10H23O3P/c1-4-7-8-9-10-14(11,12-5-2)13-6-3/h4-10H2,1-3H3 1-diethoxyphosphorylhexane 222.14 85311 BXGC0043490 4-(3-Amino-1-propenyl)-1H-imidazol-2-amine C6H10N4 YFJXNGUQXKFQAO-OWOJBTEDSA-N NC/C=C/c1c[nH]c(=N)[nH]1 InChI=1S/C6H10N4/c7-3-1-2-5-4-9-6(8)10-5/h1-2,4H,3,7H2,(H3,8,9,10)/b2-1+ 5-[(E)-3-aminoprop-1-enyl]-1H-imidazol-2-amine 138.09 10820593 CHEMBL240306 BXGC0043491 cinchonamine C19H24N2O YAUKSCGKZYUZRH-LWINWCPBSA-N OCCc1c([nH]c2c1cccc2)[C@@H]1CC2CCN1C[C@@H]2C=C InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14?,18-/m0/s1 2-[2-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1H-indol-3-yl]ethanol 296.19 20054873 BXGC0043492 (1S)-1alpha-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydrocyclopenta[c]pyran-4,7alpha-dicarboxylic acid 7-methyl ester C17H24O11 PQZHRNHSIAKVKG-JACXBSBZSA-N COC(=O)[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O11/c1-25-15(24)7-3-2-6-8(14(22)23)5-26-16(10(6)7)28-17-13(21)12(20)11(19)9(4-18)27-17/h5-7,9-13,16-21H,2-4H2,1H3,(H,22,23)/t6-,7+,9-,10+,11-,12+,13-,16+,17+/m1/s1 (1S,4aS,7S,7aS)-7-methoxycarbonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 404.13 101673972 BXGC0043493 Mezzettiaside 3 C40H66O18 DBTGYAVTHIAQRY-NCUXRCQESA-N CCCCCC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)C)OC(=O)C)OC(=O)C)O)OCCCCCCCC InChI=1S/C40H66O18/c1-10-12-14-15-16-18-20-48-38-29(46)35(32(22(4)49-38)56-28(45)19-17-13-11-2)57-40-37(55-27(9)44)36(33(23(5)51-40)53-25(7)42)58-39-30(47)34(54-26(8)43)31(21(3)50-39)52-24(6)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22-,23-,29+,30+,31-,32 [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate 834.42 10328148 CHEMBL450202 BXGC0043494 Deacetyllycofawcine C16H27NO3 XDHYWTNJXQMCMQ-UHFFFAOYSA-N OC1CC2C(O)C(CC34C1CCCN4CCCC23O)C InChI=1S/C16H27NO3/c1-10-9-15-11-4-2-6-17(15)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-14,18-20H,2-9H2,1H3 281.2 606029 BXGC0043495 Neoannonin C35H62O6 QAVQPBYIAQGAIO-LKSAKRJGSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29-,30+,31+,32+,33+,34+/m0/s1 (2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one 578.45 76315048 CHEMBL2228642 BXGC0043496 (S)-2-HYDROXYPENTANOIC ACID C5H10O3 JRHWHSJDIILJAT-BYPYZUCNSA-N CCC[C@@H](C(=O)O)O InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m0/s1 (2S)-2-hydroxypentanoic acid 118.06 6950703 BXGC0043497 elegansidiol C15H26O2 CPESJRIILXBEOJ-CACDNMLQSA-N OC/C=C(/CC[C@@H]1C(=C)CC[C@@H](C1(C)C)O)\C InChI=1S/C15H26O2/c1-11(9-10-16)5-7-13-12(2)6-8-14(17)15(13,3)4/h9,13-14,16-17H,2,5-8,10H2,1,3-4H3/b11-9+/t13-,14+/m1/s1 (1S,3R)-3-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol 238.19 11436359 CHEMBL1083020 BXGC0043498 n.a C26H36O7 XXFFZCKSFHQEMN-LNFCBXQVSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C26H36O7/c1-15(27)33-20-13-26(31)19-8-11-25(30)12-17(28)6-9-23(25,2)18(19)7-10-24(26,3)22(20)16-4-5-21(29)32-14-16/h4-5,14,17-20,22,28,30-31H,6-13H2,1-3H3/t17-,18+,19+,20-,22-,23+,24+,25-,26-/m0/s1 460.25 BXGC0043499 mulberrofuran Z C30H36O5 GXPANDQTASJGIX-RGVLZGJSSA-N COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)cc(o2)c1cc(O)cc(c1CC=C(C)C)O InChI=1S/C30H36O5/c1-18(2)8-7-9-20(5)11-13-23-25-16-28(35-29(25)17-27(33)30(23)34-6)24-14-21(31)15-26(32)22(24)12-10-19(3)4/h8,10-11,14-17,31-33H,7,9,12-13H2,1-6H3/b20-11+ 5-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol 476.26 10743213 CHEMBL459624 BXGC0043500 n.a C31H40O15 NFTBVWKAIZBSRS-VDLMTECSSA-N COc1ccc(cc1O)CCO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)21(13-16)41-3)45-30(28(29)39)42-11-10-17-5-8-20(40-2)19(33)12-17/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27-,28+,29-,30+,31+/ 652.24 BXGC0043501 n.a C36H36O8 GYWZFQXCWYAZDN-ZVTZDLPXSA-N COC1=CC(=C(C(=O)C1(C)C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@H]([C@H]1c1ccccc1)C(=O)C1=C(O)C=C(C(C1=O)(C)C)OC)O InChI=1S/C36H36O8/c1-35(2)23(43-5)17-21(37)27(33(35)41)31(39)29-25(19-13-9-7-10-14-19)30(26(29)20-15-11-8-12-16-20)32(40)28-22(38)18-24(44-6)36(3,4)34(28)42/h7-18,25-26,29-30,37-38H,1-6H3/t25-,26-,29-,30- 596.24 BXGC0043502 Dysolenticin A C30H48O5 HEMYFRUQBYQMQP-UEEAHXKXSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@H]1COC(=O)[C@@](C1)(O)C(O)(C)C)C)C InChI=1S/C30H48O5/c1-25(2)22-9-8-21-20(27(22,5)13-12-23(25)31)11-15-28(6)19(10-14-29(21,28)7)18-16-30(34,26(3,4)33)24(32)35-17-18/h8,18-20,22-23,31,33-34H,9-17H2,1-7H3/t18-,19+,20+,22+,23-,27-,28+,29-,30-/m1/s1 (3S,5S)-3-hydroxy-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(2-hydroxypropan-2-yl)oxan-2-one 488.35 56673749 CHEMBL1835379 BXGC0043503 Bavachin C20H20O4 OAUREGNZECGNQS-IBGZPJMESA-N CC(=CCc1cc2C(=O)C[C@H](Oc2cc1O)c1ccc(cc1)O)C InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 324.14 14236566 CHEMBL469444 BXGC0043504 ACMC-20mvsx C18H18O3 ZCILODAAHLISPY-UHFFFAOYSA-N C=CCc1ccc(c(c1)O)Oc1ccc(c(c1)O)CC=C InChI=1S/C18H18O3/c1-3-5-13-7-10-18(17(20)11-13)21-15-9-8-14(6-4-2)16(19)12-15/h3-4,7-12,19-20H,1-2,5-6H2 2-(3-hydroxy-4-prop-2-enylphenoxy)-5-prop-2-enylphenol 282.13 10016628 BXGC0043505 Ptilosarcone C28H37ClO10 HMDJRTOEGJOHTB-UUVKGRLKSA-N CCCC(=O)O[C@H]1CC(=O)[C@@H]([C@H]2[C@@]1(C)[C@H](/C=C\C(=C)[C@@H]([C@H]1[C@@]([C@H]2OC(=O)C)(O)[C@@H](C)C(=O)O1)Cl)OC(=O)C)C InChI=1S/C28H37ClO10/c1-8-9-21(33)38-20-12-18(32)14(3)22-24(37-17(6)31)28(35)15(4)26(34)39-25(28)23(29)13(2)10-11-19(27(20,22)7)36-16(5)30/h10-11,14-15,19-20,22-25,35H,2,8-9,12H2,1,3-7H3/b11-10-/t14-,15-,19-,20-,22+,23-,24-,25-,27-,28+/m0/s1 568.21 6442691 BXGC0043506 3,4,5-TRIMETHYL-2-CYCLOPENTEN-1-ONE C8H12O LPBXNOSWWUFYQN-UHFFFAOYSA-N CC1=CC(=O)C(C1C)C InChI=1S/C8H12O/c1-5-4-8(9)7(3)6(5)2/h4,6-7H,1-3H3 3,4,5-trimethylcyclopent-2-en-1-one 124.09 41520 BXGC0043507 Prunin C21H22O10 DLIKSSGEMUFQOK-SFTVRKLSSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 434.12 92794 CHEMBL469654 BXGC0043508 Dihydroacanthospermal A C23H32O8 BUCVLNRNADZCKH-LBJYYVOUSA-N OC/C/1=C/CC/C(=C/C2C(C(C1OC(=O)C(O)(C)C)OC(=O)C(C)C)C(=C)C(=O)O2)/C InChI=1S/C23H32O8/c1-12(2)20(25)30-19-17-14(4)21(26)29-16(17)10-13(3)8-7-9-15(11-24)18(19)31-22(27)23(5,6)28/h9-10,12,16-19,24,28H,4,7-8,11H2,1-3,5-6H3/b13-10+,15-9- [(6Z,10E)-6-(hydroxymethyl)-10-methyl-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-hydroxy-2-methylpropanoate 436.21 5358826 BXGC0043509 Pygmol C15H28O3 DMJVEWLHVIFEJI-BUONHZGMSA-N O[C@H]1[C@@H](CC[C@@]2([C@@H]1[C@](C)(O)CCC2)C)C(O)(C)C InChI=1S/C15H28O3/c1-13(2,17)10-6-9-14(3)7-5-8-15(4,18)12(14)11(10)16/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12-,14-,15-/m1/s1 (1S,2R,4aR,8R,8aS)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,8-diol 256.2 14167388 BXGC0043510 apigetrin C21H20O10 KMOUJOKENFFTPU-MKJMBMEGSA-N OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21?/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 12304093 CHEMBL2165585 BXGC0043511 Vitexdoin B C19H16O5 HWWOGKWMIOQRRX-UHFFFAOYSA-N O=Cc1cc2ccc(c(c2c(c1)c1ccc(c(c1)OC)O)OC)O InChI=1S/C19H16O5/c1-23-17-9-12(3-5-15(17)21)14-8-11(10-20)7-13-4-6-16(22)19(24-2)18(13)14/h3-10,21-22H,1-2H3 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-methoxynaphthalene-2-carbaldehyde 324.1 44478948 CHEMBL1079037 BXGC0043512 Ilicic Acid C15H24O3 FXKCXGBBUBCRPU-QHSBEEBCSA-N C=C([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)C(=O)O InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12-,14-,15-/m1/s1 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid 252.17 11876195 CHEMBL408129 BXGC0043513 n.a C21H30O7 IAWPGKBSEHHYQH-UENPLYCUSA-N O=COC1C[C@H]2C(=C)C([C@@]3([C@@H]1C14CCCC([C@H]4[C@@H]([C@@]3(OC1)O)O)(C)C)C2O)O InChI=1S/C21H30O7/c1-10-11-7-12(27-9-22)13-19-6-4-5-18(2,3)14(19)17(25)21(26,28-8-19)20(13,15(10)23)16(11)24/h9,11-17,23-26H,1,4-8H2,2-3H3/t11-,12?,13-,14+,15?,16?,17-,19?,20-,21-/m0/s1 394.2 5321012 BXGC0043514 Murrangatin acetate C17H20O6 VUUGQCANCJNEDZ-UHFFFAOYSA-N COc1ccc2c(c1C(C(C(C)C)OC(=O)C)O)oc(=O)cc2 InChI=1S/C17H20O6/c1-9(2)16(22-10(3)18)15(20)14-12(21-4)7-5-11-6-8-13(19)23-17(11)14/h5-9,15-16,20H,1-4H3 [1-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] acetate 320.13 5319958 BXGC0043515 Furanovibsanin C C26H38O5 JXTSCYYSAKVTKY-DEEFCMPFSA-N O=CC1=C2O[C@](C[C@@H]2[C@@H]([C@@]2(C[C@H]1[C@@H](CC2)C(C)C)C)/C=C/OC(=O)C=C(C)C)(C)OC InChI=1S/C26H38O5/c1-16(2)12-23(28)30-11-9-22-20-14-26(6,29-7)31-24(20)21(15-27)19-13-25(22,5)10-8-18(19)17(3)4/h9,11-12,15,17-20,22H,8,10,13-14H2,1-7H3/b11-9+/t18-,19-,20+,22-,25-,26-/m0/s1 430.27 10993703 BXGC0043516 n.a C16H24O4 QREHUYSRIVVQLJ-WBMJQRKESA-N CC[C@H](C(=O)OC[C@@](c1ccc(cc1O)C)(OC)C)C InChI=1S/C16H24O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h7-9,12,17H,6,10H2,1-5H3/t12-,16+/m1/s1 280.17 BXGC0043517 n.a C38H48O9 QYRPARUSUFWOPG-TVPWTEDRSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@]13[C@@H](C2=O)[C@@H](O)[C@@H]2C[C@H]1C(O[C@@]3(C/C=C(\C(=O)O)/C)C2=O)(C)C)O)C InChI=1S/C38H48O9/c1-19(2)10-9-11-21(5)13-15-23-29(39)24(14-12-20(3)4)33-27(30(23)40)32(42)28-31(41)25-18-26-36(7,8)47-37(34(25)43,38(26,28)46-33)17-16-22(6)35(44)45/h10,12-13,16,25-26,28,31,39-41H,9,11,14-15,17-18H2,1-8H3,(H,44,45)/b21-13+,22-16-/t25-,26 648.33 BXGC0043518 n.a C30H50O MQYXUWHLBZFQQO-IWIXBNMXSA-N CC(=C)[C@@H]1CC[C@@]2([C@H]1[C@@H]1CC[C@@H]3[C@@]([C@@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25+,27-,28-,29-,30+/m0/s1 426.39 BXGC0043519 n.a C19H28O2 GKABKNNFQVJNPO-YPLLGKAFSA-N C/C=C\CC[C@@H]1C(=O)OC[C@@H]2[C@@H]1CC/C(=C/CCC2=C)/C InChI=1S/C19H28O2/c1-4-5-6-10-17-16-12-11-14(2)8-7-9-15(3)18(16)13-21-19(17)20/h4-5,8,16-18H,3,6-7,9-13H2,1-2H3/b5-4-,14-8+/t16-,17+,18+/m1/s1 288.21 BXGC0043520 1-methoxy-3-indolylmethylglucosinolate C17H22N2O10S2 PKKMITFKYRCCOL-JMZFCNQTSA-N OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2cn(c3c2cccc3)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13-/t12-,14-,15+,16-,17+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate 478.07 9576416 BXGC0043521 neoglucobrassicin anion C17H22N2O10S2 PKKMITFKYRCCOL-JMZFCNQTSA-M OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)[O-])/Cc2cn(c3c2cccc3)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13-/t12-,14-,15+,16-,17+/m1/s1 [(Z)-[2-(1-methoxyindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate 477.06 20843321 BXGC0043522 Petasitolone C15H24O2 LYFRYUAWUBLCKH-FIXISWKDSA-N O=C1C[C@H]2CCC[C@@H]([C@]2(C=C1C(O)(C)C)C)C InChI=1S/C15H24O2/c1-10-6-5-7-11-8-13(16)12(14(2,3)17)9-15(10,11)4/h9-11,17H,5-8H2,1-4H3/t10-,11+,15+/m0/s1 (4aR,5S,8aR)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one 236.18 5320506 BXGC0043523 asterinin E C26H35N5O9 CJCYMDBASVMOKO-YEOMVXOESA-N OC[C@@H](C(=N[C@H](c1ccccc1)CC(=N[C@H](C(=O)OC)[C@@H](O)C)O)O)N=C([C@H]([C@@H](O)C)NC(=O)c1ccc[nH]1)O InChI=1S/C26H35N5O9/c1-14(33)21(31-23(36)17-10-7-11-27-17)25(38)29-19(13-32)24(37)28-18(16-8-5-4-6-9-16)12-20(35)30-22(15(2)34)26(39)40-3/h4-11,14-15,18-19,21-22,27,32-34H,12-13H2,1-3H3,(H,28,37)(H,29,38)(H,30,35)(H,31,36)/t14-,15-,18-,19-,21-,22-/m0/s1 methyl (2S,3S)-3-hydroxy-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate 561.24 101687155 BXGC0043524 n.a C72H114O21 NLIFFZWQFLMMOX-FNKBQAEXSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]2(CCC([C@H]3OC[C@]4([C@@H](O3)[C@H](O)C[C@]3([C@H]4CC[C@@]4([C@@H]3CC=C3[C@@]4(C)CC[C@@]4([C@H]3[C@H](O)C(CC4)(C)C)C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)(C)C)CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@H]([ InChI=1S/C72H114O21/c1-61(2)22-27-72(59(87)93-57-52(83)50(81)48(79)41(33-74)90-57)28-24-68(10)37(46(72)54(61)85)14-16-45-64(6)31-39(77)55-66(8,43(64)18-20-70(45,68)12)35-88-60(91-55)62(3,4)21-25-71(58(86)92-56-51(82)49(80)47(78)40(32-73)89-56)26-23-67(9)3 1314.79 BXGC0043525 Buellin C18H17Cl3O6 OYHGZQVOFWBBGE-UHFFFAOYSA-N COc1c(Cl)c(C)c(c(c1Cl)O)Oc1cc(OC)c(c(c1C(=O)OC)C)Cl InChI=1S/C18H17Cl3O6/c1-7-11(18(23)26-5)9(6-10(24-3)12(7)19)27-16-8(2)13(20)17(25-4)14(21)15(16)22/h6,22H,1-5H3 methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate 434.01 44614015 CHEMBL1079644 BXGC0043526 2,2,7-TRIMETHYL-3-OCTYNE C11H20 SVPYGFZVGOGXPP-UHFFFAOYSA-N CC(CCC#CC(C)(C)C)C InChI=1S/C11H20/c1-10(2)8-6-7-9-11(3,4)5/h10H,6,8H2,1-5H3 2,2,7-trimethyloct-3-yne 152.16 41442 BXGC0043527 Notoserolide B C20H26O5 SWPNYWJFYRZWCQ-WLKGZBLQSA-N CC(CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C)C InChI=1S/C20H26O5/c1-9(2)6-15(22)24-14-8-11(4)16-13(21)7-10(3)17(16)19-18(14)12(5)20(23)25-19/h7,9,12,14,17-19H,6,8H2,1-5H3/t12-,14-,17-,18+,19+/m0/s1 [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate 346.18 11873584 CHEMBL2087219 BXGC0043528 Neoxanthin C40H56O4 PGYAYSRVSAJXTE-GCKKOLTKSA-N C/C(=C\C=C/C=C(/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C)\C)/C=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11-,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,3 (1R,3S)-6-[(3E,5E,7E,9Z,11E,13E,15Z,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol 600.42 10908146 BXGC0043529 Merocyclophane B C36H54O5 CRPYYHQISGFROO-XDZXDJIYSA-N CCCC[C@H]1CCCCC[C@@H](C)c2cc(O)c(c(c2)O)[C@H](CCCCC[C@H](C2=CC(=O)C1=C(O)C2=O)C)CCCC InChI=1S/C36H54O5/c1-5-7-17-26-19-13-10-12-16-25(4)29-23-32(39)34(36(41)35(29)40)27(18-8-6-2)20-14-9-11-15-24(3)28-21-30(37)33(26)31(38)22-28/h21-27,37-38,41H,5-20H2,1-4H3/t24-,25-,26+,27+/m1/s1 566.4 62706358 BXGC0043530 Stephaflavone A C34H26O10 HOAUCAJOHGDHDA-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)OC)OC InChI=1S/C34H26O10/c1-39-19-9-5-17(6-10-19)24-15-23(36)29-27(43-24)16-25(42-4)30(32(29)37)31-33(38)28-22(35)13-21(41-3)14-26(28)44-34(31)18-7-11-20(40-2)12-8-18/h5-16,35,37H,1-4H3 5-hydroxy-3-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 594.15 12087758 BXGC0043531 Neriagenin C36H56O13 HWLQHFSNEUZBOA-IJOJEBQMSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC(=O)[C@@H]3CC[C@@]2(C)[C@@H](O)CC[C@@H]2C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H56O13/c1-18-33(49-34-32(43)31(42)30(41)26(16-37)48-34)25(44-4)15-29(46-18)47-21-9-11-35(2)20(14-21)5-7-24(38)23(35)10-12-36(3)22(6-8-27(36)39)19-13-28(40)45-17-19/h13,18,20-23,25-27,29-34,37,39,41-43H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,2 3-[(1R,2R,3S)-2-[2-[(1R,4aR,6S,8aS)-6-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-methyl-2-oxo-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl]ethyl]-3-hydroxy-2-methylcyclopentyl]-2H-fur 696.37 51040390 BXGC0043532 n.a C30H46O6 GJJWYTGTVPZFKL-SAZRHGHJSA-N OC[C@@]1(C)[C@@H]2CC[C@@]3([C@@H]([C@]42CC[C@]1(O)OC4)CC=C1[C@@]3(C)CC[C@@]2([C@H]1CC(C[C@H]2O)(C)C)C(=O)O)C InChI=1S/C30H46O6/c1-24(2)14-19-18-6-7-20-26(4,25(18,3)10-12-29(19,23(33)34)22(32)15-24)9-8-21-27(5,16-31)30(35)13-11-28(20,21)17-36-30/h6,19-22,31-32,35H,7-17H2,1-5H3,(H,33,34)/t19-,20-,21-,22+,25+,26+,27-,28-,29-,30-/m0/s1 502.33 BXGC0043533 Mesuafenol C35H46O6 NLMZINGNOXFSBZ-UHFFFAOYSA-N CC(=CCC1(CC(=C(C)C)CC=C(C)C)C2OC(C)C(C(=O)C2C(=O)C(=C1O)C(c1ccccc1)(C(=O)C)O)C)C InChI=1S/C35H46O6/c1-20(2)15-16-26(22(5)6)19-34(18-17-21(3)4)32(39)29(35(40,25(9)36)27-13-11-10-12-14-27)31(38)28-30(37)23(7)24(8)41-33(28)34/h10-15,17,23-24,28,33,39-40H,16,18-19H2,1-9H3 7-hydroxy-6-(1-hydroxy-2-oxo-1-phenylpropyl)-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehex-4-enyl)-2,3,4a,8a-tetrahydrochromene-4,5-dione 562.33 5319379 BXGC0043534 n.a C32H50O6 NRQWOYJXRZMQPN-JTFSFCSYSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H]([C@]1(C)C(=O)OC)O)O)(C)C InChI=1S/C32H50O6/c1-27(2)13-15-32(26(36)38-8)16-14-29(4)19(20(32)17-27)9-10-22-28(3)18-21(33)24(34)31(6,25(35)37-7)23(28)11-12-30(22,29)5/h9,20-24,33-34H,10-18H2,1-8H3/t20-,21+,22+,23+,24-,28+,29+,30+,31+,32-/m0/s1 530.36 BXGC0043535 1,2,9,10-Tetradehydroaristolane C15H22 AOKPBPDKGDLBCJ-UHFFFAOYSA-N CC1CC=CC2=CCC3C(C12C)C3(C)C InChI=1S/C15H22/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h5,7-8,10,12-13H,6,9H2,1-4H3 1,1,7,7a-tetramethyl-2,6,7,7b-tetrahydro-1aH-cyclopropa[a]naphthalene 202.17 5321842 BXGC0043536 n.a C19H30O3 PIXFHVWJOVNKQK-NGUVMQQOSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13-,14-,15-,17-,18-,19-/m0/s1 306.22 BXGC0043537 Acanthoside B C28H36O13 JOKFTZNLURGDGR-HKAPORTGSA-N COC([C@H]1O[C@H](Oc2ccccc2)[C@@]([C@H]([C@@]1(O)C1OC[C@H]2[C@@H]1COC2c1cc(OC)c(c(c1)OC)O)O)(O)OC)O InChI=1S/C28H36O13/c1-34-18-10-14(11-19(35-2)20(18)29)21-16-12-39-22(17(16)13-38-21)27(32)23(24(30)36-3)41-26(28(33,37-4)25(27)31)40-15-8-6-5-7-9-15/h5-11,16-17,21-26,29-33H,12-13H2,1-4H3/t16-,17-,21?,22?,23+,24?,25-,26-,27+,28-/m0/s1 (2S,3R,4S,5S,6R)-3-[(3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-[hydroxy(methoxy)methyl]-5-methoxy-6-phenoxyoxane-3,4,5-triol 580.22 44145386 BXGC0043538 (20S,23S,24R)-3beta-(2-O-beta-D-Glucopyranosyl-6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-20,25-epoxydammarane-12beta,23,24-triol C47H80O19 OBXAJENMBYFCHV-MGQGIKOVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)C[C@H](O)[C@H](C(O2)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O19/c1-42(2)26-10-14-45(6)27(15-21(49)29-20(9-13-46(29,45)7)47(8)16-22(50)38(59)43(3,4)66-47)44(26,5)12-11-28(42)64-41-37(65-40-36(58)33(55)31(53)24(17-48)62-40)34(56)32(54)25(63-41)19-61-39-35(57)30(52)23(51)18-60-39/h20-41,48-59H,9-19H2,1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,4S,5R)-4,5-dihydroxy-2,6,6-trimethyloxan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydr 948.53 21579925 BXGC0043539 Usambarensine C29H28N4O KQQKDNVPESYGBB-JKCZZUPASA-N C/C=C\1/CN2CCc3c([C@@H]2C[C@@H]1Cc1[nH]ccc2c1[nH]c1c2ccc(=O)c1)[nH]c1c3cccc1 InChI=1S/C29H28N4O/c1-2-17-16-33-12-10-23-20-5-3-4-6-24(20)31-29(23)27(33)14-18(17)13-26-28-22(9-11-30-26)21-8-7-19(34)15-25(21)32-28/h2-9,11,15,18,27,30-32H,10,12-14,16H2,1H3/b17-2-/t18-,27-/m0/s1 1-[[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-2,9-dihydropyrido[3,4-b]indol-7-one 448.23 54611444 BXGC0043540 n.a C19H26O5 RYXSCMSHMBXDLZ-IWBMDVGFSA-N CC(=O)OC/C/1=C/CCC(=C)[C@H]2[C@@H](CC1=O)[C@@](C2)(C)COC(=O)C InChI=1S/C19H26O5/c1-12-6-5-7-15(10-23-13(2)20)18(22)8-17-16(12)9-19(17,4)11-24-14(3)21/h7,16-17H,1,5-6,8-11H2,2-4H3/b15-7-/t16-,17+,19+/m0/s1 334.18 BXGC0043541 Miyoshianine C C16H25NO4 IGVAYTKOVZGEKF-NFDSEXAMSA-N O=C1C[C@H]2[C@H](O)[C@H](C[C@@]34[C@@H]1CCCN4(=O)CCC[C@]23O)C InChI=1S/C16H25NO4/c1-10-9-15-11-4-2-6-17(15,21)7-3-5-16(15,20)12(14(10)19)8-13(11)18/h10-12,14,19-20H,2-9H2,1H3/t10-,11+,12-,14+,15+,16-,17?/m0/s1 295.18 102026861 BXGC0043542 n.a C27H32O6 KLMMDOWRUHAJIA-VGEMKEAXSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)O)OC(=O)c1ccccc1)C InChI=1S/C27H32O6/c1-17-9-8-12-20-25(2,14-13-18-15-21(28)32-16-18)27(4,31)22(29)23(26(17,20)3)33-24(30)19-10-6-5-7-11-19/h5-7,9-11,13-15,20,22-23,29,31H,8,12,16H2,1-4H3/b14-13+/t20-,22+,23+,25-,26+,27+/m1/s1 452.22 122177455 CHEMBL3577081 BXGC0043543 Cistanoside E C21H32O13 MYNDNVUZUIOHDA-JGZRDRAOSA-N OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)OC)O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H32O13/c1-8(9-3-4-10(23)11(5-9)30-2)7-31-20-17(28)18(13(24)12(6-22)32-20)33-21-16(27)14(25)15(26)19(29)34-21/h3-5,8,12-29H,6-7H2,1-2H3/t8?,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-/m1/s1 (2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2,3,4,5-tetrol 492.18 5315931 BXGC0043544 6beta,12-Dihydroxy-11alpha-methoxy-24-norurs-12-ene-3-one C30H48O4 WLXAUCPTPZKENU-FCYXGSOVSA-N CO[C@@H]1C(=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)[C@H]([C@@H]1[C@@H](C2)O)C)C)C)O InChI=1S/C30H48O4/c1-16-9-11-27(4)13-14-29(6)23(22(27)17(16)2)24(33)25(34-8)26-28(5)12-10-19(31)18(3)21(28)20(32)15-30(26,29)7/h16-18,20-22,25-26,32-33H,9-15H2,1-8H3/t16-,17+,18-,20-,21-,22+,25-,26-,27-,28+,29-,30-/m1/s1 (4S,4aS,5R,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-5,13-dihydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,4,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-one 472.36 44235898 BXGC0043545 n.a C22H28O8 KLHQBFOZYFBBCX-MTJIALIYSA-N COc1ccc(cc1OC)C(=O)O[C@H]([C@@H]([C@@H](O)C)C)c1cc(O)c(c(c1)OC)OC InChI=1S/C22H28O8/c1-12(13(2)23)20(15-9-16(24)21(29-6)19(11-15)28-5)30-22(25)14-7-8-17(26-3)18(10-14)27-4/h7-13,20,23-24H,1-6H3/t12-,13+,20-/m1/s1 420.18 BXGC0043546 Mexicanine E C14H16O3 GQOWVFHMXITOCQ-UHFFFAOYSA-N CC1CC2OC(=O)C(=C)C2CC2C1C=CC2=O InChI=1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3 5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione 232.11 319598 CHEMBL2000938 BXGC0043547 n.a C20H21NO6 VDFNZTMTSRBUGD-LJQANCHMSA-N CC(CC(=NC(=O)c1coc(cc1=O)[C@@H](c1ccccc1)OC(=O)C)O)C InChI=1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)/t19-/m1/s1 371.14 BXGC0043548 protodioscin C51H84O22 LVTJOONKWUXEFR-UEZXSUPNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-4 1048.55 441891 BXGC0043549 Paniculide B C15H20O5 LQGGFVAMWSRTCC-NHULGOKLSA-N OC[C@]12C[C@@H]3OC(=O)C(=C3[C@@H]([C@@H]2O1)O)CCC=C(C)C InChI=1S/C15H20O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,12-13,16-17H,3,5-7H2,1-2H3/t10-,12-,13-,15-/m0/s1 (1aS,2aS,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one 280.13 101289823 BXGC0043550 n.a C30H50O2 PQVVXMPNABAITP-RASYHJNMSA-N OC[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C InChI=1S/C30H50O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h19-23,25,31H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,25-,27-,28+,29-,30-/m1/s1 (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-[(2S)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 442.38 101863236 BXGC0043551 Frustulosin C12H10O3 ZEFPFLXIQAIPNE-UHFFFAOYSA-N O=Cc1c(O)ccc(c1C#CC(=C)C)O InChI=1S/C12H10O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-7,14-15H,1H2,2H3 3,6-dihydroxy-2-(3-methylbut-3-en-1-ynyl)benzaldehyde 202.06 11593647 BXGC0043552 n.a C17H26O5 ZDQYHGQAFAMSQQ-QBCNAQCJSA-N CC[C@H](C[C@H](/C=C\[C@H]1OC2=C([C@H]([C@@H]1O)O)C(=O)O[C@@H]2C)C)C InChI=1S/C17H26O5/c1-5-9(2)8-10(3)6-7-12-14(18)15(19)13-16(22-12)11(4)21-17(13)20/h6-7,9-12,14-15,18-19H,5,8H2,1-4H3/b7-6-/t9-,10+,11-,12-,14-,15-/m1/s1 310.18 BXGC0043553 Nardoguaianone E C15H22O3 WLVFIKBXIVYVEO-ZDBHGNHJSA-N C[C@@H]1CC(=O)C2=C1C=C(C(C)C)[C@H](C[C@@]2(C)O)O InChI=1S/C15H22O3/c1-8(2)10-6-11-9(3)5-12(16)14(11)15(4,18)7-13(10)17/h6,8-9,13,17-18H,5,7H2,1-4H3/t9-,13+,15-/m1/s1 (3R,6S,8R)-6,8-dihydroxy-3,8-dimethyl-5-propan-2-yl-2,3,6,7-tetrahydroazulen-1-one 250.16 15884945 BXGC0043554 Chrysanthemol C15H26O2 LEEZDPXWPYCRRM-COMQUAJESA-N C=C1[C@H](O)CC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H26O2/c1-10-12-9-11(14(2,3)17)5-7-15(12,4)8-6-13(10)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m1/s1 (2R,4aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol 238.19 11118126 BXGC0043555 n.a C30H54O6 YOLNCNSIZAMMOX-AUXJTEECSA-N O[C@H]([C@@]1(C)CC[C@@H](O1)[C@](CCC=C(C)C)(O)C)CC[C@H]([C@]1(C)CC[C@@H](O1)[C@](CCC=C(C)C)(O)C)O InChI=1S/C30H54O6/c1-21(2)11-9-17-27(5,33)25-15-19-29(7,35-25)23(31)13-14-24(32)30(8)20-16-26(36-30)28(6,34)18-10-12-22(3)4/h11-12,23-26,31-34H,9-10,13-20H2,1-8H3/t23-,24+,25-,26-,27+,28+,29+,30-/m1/s1 510.39 BXGC0043556 3-Oxo-labda-8(17),13(16),14-triene C20H30O NKSHQAKXEWNSPC-ABSDTBQOSA-N C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C InChI=1S/C20H30O/c1-7-14(2)8-10-16-15(3)9-11-17-19(4,5)18(21)12-13-20(16,17)6/h7,16-17H,1-3,8-13H2,4-6H3/t16-,17-,20+/m0/s1 (4aR,5S,8aR)-1,1,4a-trimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydronaphthalen-2-one 286.23 639683 BXGC0043557 (1S)-5beta,20-Epoxy-1,11-cyclo-11,15-secotaxa-11-ene-2alpha,4,7beta,9alpha,10beta,13alpha,15-heptol 2,4-diacetate 7-benzoate C31H40O11 OGAJKHIMOFQOPT-LPRGFTSCSA-N CC(=O)O[C@H]1[C@H]2[C@@](C)([C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@]2(CO3)OC(=O)C)[C@H]([C@@H](C2=C([C@H](C[C@@]12C(O)(C)C)O)C)O)O InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(35)25(36)29(6)20(41-27(37)18-10-8-7-9-11-18)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31-/m0/s1 588.26 21595563 BXGC0043558 methyl linoleate C19H34O2 WTTJVINHCBCLGX-NQLNTKRDSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- methyl (9Z,12Z)-octadeca-9,12-dienoate 294.26 5284421 CHEMBL3183866 BXGC0043559 ginkgolide C C20H24O11 AMOGMTLMADGEOQ-UHFFFAOYSA-N O=C1OC2C(C1C)(O)C13C4(C2O)C(OC3=O)C(C(C24C(O1)OC(=O)C2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3 440.13 161120 BXGC0043560 n.a C35H50O15 QKYQLHABFLYENY-ZXCXDQONSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](C)O[C@@H]3[C@@]2(O)O[C@@H]2C[C@@]4(C=O)[C@H](C[C@H]2O3)CC[C@@H]2[C@@H]4CC[C@]3([C@]2(O)C[C@H]([C@@H]3C2=CC(=O)OC2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H50O15/c1-15-7-24(49-30-29(42)28(41)27(40)23(12-36)47-30)35(44)31(46-15)48-21-9-17-3-4-19-18(33(17,14-37)11-22(21)50-35)5-6-32(2)26(16-8-25(39)45-13-16)20(38)10-34(19,32)43/h8,14-15,17-24,26-31,36,38,40-44H,3-7,9-13H2,1-2H3/t15-,17+,18+,19-,20 710.31 10395041 BXGC0043561 n.a C21H22O12 FVQOMEDMFUMIMO-KQGQTVJKSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19+,20+,21+/m0/s1 466.11 BXGC0043562 Linderene C15H18O2 XRDJYSVGPBJZSG-MBPJOWCOSA-N C=C1C2CC2[C@]2(C1[C@@H](O)c1c(C2)occ1C)C InChI=1S/C15H18O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10,13-14,16H,2,4-5H2,1,3H3/t9?,10?,13?,14-,15-/m0/s1 230.13 5319036 BXGC0043563 4-(beta-d-glucopyranosyloxy)-6-methyl-2h-pyran-2-one C12H16O8 SGVBQQQKSDCYTQ-DVYMNCLGSA-N OC[C@H]1O[C@@H](Oc2cc(C)oc(=O)c2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H16O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,7,9-13,15-17H,4H2,1H3/t7-,9-,10+,11-,12-/m1/s1 6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one 288.08 91466219 BXGC0043564 n.a C17H19NO3 BQJCRHHNABKAKU-WCDDQEBASA-O OC1C=CC2[C@@]34C1Oc1c4c(C[C@H]2[NH+](CC3)C)ccc1O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10?,11-,13?,16?,17+/m1/s1 (4R,12bS)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7,9-diol 286.14 BXGC0043565 (3R)-1-Nonen-3-ol C9H18O DWUPJMHAPOQKGJ-VIFPVBQESA-N CCCCCC[C@H](C=C)O InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3/t9-/m0/s1 (3R)-non-1-en-3-ol 142.14 6994068 BXGC0043566 .beta.-Himachalol C15H26O BBAMLNIPVMLTSQ-IPYPFGDCSA-N CC1=C[C@H]2[C@@H](CC1)[C@@](C)(O)CCCC2(C)C InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15+/m1/s1 (4aR,5S,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol 222.2 12310488 BXGC0043567 5-[(Z)-14-(3,5-Dihydroxyphenyl)Tetradec-10-Enyl]Benzene-1,3-Diol C26H36O4 PFIQXUYXVYYERO-ALCCZGGFSA-N Oc1cc(CCCCCCCCC/C=C\CCCc2cc(O)cc(c2)O)cc(c1)O InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h5,7,15-20,27-30H,1-4,6,8-14H2/b7-5- 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol 412.26 10364369 50241610 CHEMBL455348 BXGC0043568 Senkyunolide M C16H22O4 RWIPTYNGENPFSY-HQQQLJABSA-N CCC/C=C/1\OC(=O)C2=C1CC[C@@H]([C@H]2O)C(=O)CCC InChI=1S/C16H22O4/c1-3-5-7-13-11-9-8-10(12(17)6-4-2)15(18)14(11)16(19)20-13/h7,10,15,18H,3-6,8-9H2,1-2H3/b13-7-/t10-,15-/m1/s1 (3Z,6S,7R)-6-butanoyl-3-butylidene-7-hydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one 278.15 11265913 BXGC0043569 Clausine M C14H11NO3 DLSYIZRGLJIEKT-UHFFFAOYSA-N COC(=O)c1ccc2c(c1)c1ccc(cc1[nH]2)O InChI=1S/C14H11NO3/c1-18-14(17)8-2-5-12-11(6-8)10-4-3-9(16)7-13(10)15-12/h2-7,15-16H,1H3 methyl 7-hydroxy-9H-carbazole-3-carboxylate 241.07 15550280 CHEMBL2260661 BXGC0043570 Gleditsia saponin C C94H148O43 SPFLAGMYUISNQO-BKPLTYFWSA-N OC/C(=C\CCC(C=C)(O)C)/C(=O)O[C@H]1[C@@H](OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@ InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)132-75-72(131-77(116)43(33-95)20-18-26-90(11,119)16-2)56(101)41(4)126-84(75)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-die 1964.94 100987820 BXGC0043571 Guidongnin C20H26O6 BEOHZDZVHPQJNV-SJOQVHCZSA-N O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]1(CCC[C@@]4([C@H]1C(=O)OC4)C)COC3=O)[C@@H](C2=C)O InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-15,21-22H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,18+,19-,20+/m1/s1 362.17 12067312 CHEMBL460333 BXGC0043572 Corydalmine C20H23NO4 DIHXHTWYVOYYDC-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN1C2Cc2ccc(c(c2C1)OC)O InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3 2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol 341.16 5316093 CHEMBL1209608 BXGC0043573 n.a C14H20 FGERVCLCFFPGCV-SREVYHEPSA-N CCC/C=C\Cc1ccc(cc1C)C InChI=1S/C14H20/c1-4-5-6-7-8-14-10-9-12(2)11-13(14)3/h6-7,9-11H,4-5,8H2,1-3H3/b7-6- 188.16 BXGC0043574 5-Hydroxy-6-methoxy-7-phenyl-1H-phenalen-1-one C20H14O3 YBNVZTRILGRXEI-UHFFFAOYSA-N COc1c(O)cc2c3c1c(ccc3C(=O)C=C2)c1ccccc1 InChI=1S/C20H14O3/c1-23-20-17(22)11-13-7-10-16(21)15-9-8-14(19(20)18(13)15)12-5-3-2-4-6-12/h2-11,22H,1H3 5-hydroxy-6-methoxy-7-phenylphenalen-1-one 302.09 85730238 BXGC0043575 2-[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyloxy]benzoic acid benzyl ester C26H32O13 IOWABBNTXSKEAH-RHYMDBNLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3C(=O)OCc3ccccc3)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O13/c27-10-16-18(28)20(30)22(32)25(38-16)36-12-17-19(29)21(31)23(33)26(39-17)37-15-9-5-4-8-14(15)24(34)35-11-13-6-2-1-3-7-13/h1-9,16-23,25-33H,10-12H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 benzyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate 552.18 101857077 BXGC0043576 4-Methyl-3-penten-1-ol C6H12O FKKLUOCEIANSFL-UHFFFAOYSA-N OCCC=C(C)C InChI=1S/C6H12O/c1-6(2)4-3-5-7/h4,7H,3,5H2,1-2H3 4-methylpent-3-en-1-ol 100.09 136582 BXGC0043577 shinflavanone C25H26O4 NEIURIYDQMKXIG-QHCPKHFHSA-N CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C)C InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1 (2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one 390.18 197678 CHEMBL590635 BXGC0043578 5-Hydroxy-2-(2-Phenylethyl)Chromen-4-One C17H14O3 OLLHYYCQHNBTQC-UHFFFAOYSA-N Oc1cccc2c1c(=O)cc(o2)CCc1ccccc1 InChI=1S/C17H14O3/c18-14-7-4-8-16-17(14)15(19)11-13(20-16)10-9-12-5-2-1-3-6-12/h1-8,11,18H,9-10H2 5-hydroxy-2-(2-phenylethyl)chromen-4-one 266.09 11536299 50449333 CHEMBL479683 BXGC0043579 Molvizarin C35H62O7 YVZIPERWMPDEIZ-XDBACSEOSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29-,30+,31+,32+,33+,34+/m0/s1 (2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one 594.45 44337885 CHEMBL110333 BXGC0043580 stenine C17H27NO2 ROIHYOJMCBKEER-KRJCKNDRSA-N CC[C@H]1[C@@H]2OC(=O)[C@H]([C@@H]2[C@@H]2[C@H]3[C@@H]1CCCCN3CC2)C InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13+,14+,15+,16-/m0/s1 277.2 177761 BXGC0043581 Kushenol J C27H32O14 VMXSTASPQYHBRM-MRJHZWQBSA-N COc1ccc(cc1)C1Oc2cc(ccc2C(=O)C1O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-36-12-4-2-11(3-5-12)25-22(33)18(29)14-7-6-13(8-16(14)40-25)39-27-24(35)21(32)20(31)17(41-27)10-38-26-23(34)19(30)15(28)9-37-26/h2-8,15,17,19-28,30-35H,9-10H2,1H3/t15-,17-,19+,20-,21+,22?,23-,24-,25?,26+,27-/m1/s1 3-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 580.18 5318898 BXGC0043582 1,7-Dimethylnaphthalene C12H12 SPUWFVKLHHEKGV-UHFFFAOYSA-N Cc1ccc2c(c1)c(C)ccc2 InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3 1,7-dimethylnaphthalene 156.09 11326 50159248 CHEMBL373024 BXGC0043583 2-[3,4-Dihydroxy-5-(3-Methylbut-2-Enyl)Phenyl]-3,5,7-Trihydroxy-8-(2-Methylbut-3-En-2-Yl)Chromen-4-One C25H26O7 XCKYBRFHABGHMT-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc(c1cc(O)c(c(c1)CC=C(C)C)O)c(c2=O)O)O)(C)C InChI=1S/C25H26O7/c1-6-25(4,5)19-16(27)11-15(26)18-21(30)22(31)23(32-24(18)19)14-9-13(8-7-12(2)3)20(29)17(28)10-14/h6-7,9-11,26-29,31H,1,8H2,2-5H3 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one 438.17 10048747 50121026 CHEMBL323712 BXGC0043584 Lathyrol C20H30O4 SDBITTRHSROXCY-REDOWZLTSA-N C=C1CCC2C(C2(C)C)/C=C(/C(=O)[C@@]2(C([C@@H]1O)[C@@H](O)[C@H](C2)C)O)\C InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13?,14?,15?,16+,17-,20+/m0/s1 334.21 118701516 BXGC0043585 notoamide J C21H25N3O4 YTISGDQKEGUAFL-QYWGDWMGSA-N C=CC([C@]1(C[C@@H]2N=C(O)[C@H]3N(C2=O)CCC3)C(=Nc2c1ccc(c2)O)O)(C)C InChI=1S/C21H25N3O4/c1-4-20(2,3)21(13-8-7-12(25)10-14(13)23-19(21)28)11-15-18(27)24-9-5-6-16(24)17(26)22-15/h4,7-8,10,15-16,25H,1,5-6,9,11H2,2-3H3,(H,22,26)(H,23,28)/t15-,16-,21-/m0/s1 (3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 383.18 25180709 CHEMBL460139 BXGC0043586 Feroxidin C11H14O3 WEHCLKPVYGSJHR-QFSRMBNQSA-N O[C@@H]1CC(C)c2c(C1)cc(cc2O)O InChI=1S/C11H14O3/c1-6-2-8(12)3-7-4-9(13)5-10(14)11(6)7/h4-6,8,12-14H,2-3H2,1H3/t6?,8-/m1/s1 (6R)-8-methyl-5,6,7,8-tetrahydronaphthalene-1,3,6-triol 194.09 5317338 BXGC0043587 Scopolamine C17H21NO4 STECJAGHUSJQJN-FWXGHANASA-N OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 303.15 DB00747 CHEMBL569713 BXGC0043588 myricetin-3-rutinoside C27H30O17 QCIILLDRJZPUDI-PHTGNFSXSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7-,14+,16-,18+,20+,21-,22+,23+,26+,27-/m0/s1 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 626.15 21577860 CHEMBL3918733 BXGC0043589 viscumneoside IV C29H32O16 ZPMHWGODKDJELN-IFZGUCFQSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)CC(CC(=O)O)(O)C)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O InChI=1S/C29H32O16/c1-29(39,9-19(32)33)10-20(34)42-11-18-22(35)24(37)25(38)28(44-18)45-27-23(36)21-15(31)7-13(40-2)8-17(21)43-26(27)12-4-5-14(30)16(6-12)41-3/h4-8,18,22,24-25,28,30-31,35,37-39H,9-11H2,1-3H3,(H,32,33)/t18-,22-,24+,25-,28+,29?/m1/s1 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid 636.17 5492426 BXGC0043590 fusicoserpenol A C20H34O2 HAIFQAQHAROQLN-JWLCQNFESA-N C=C1CC[C@H]2[C@@](C[C@@H]3[C@@H]1CC[C@@]3(C)O)(C)CC[C@]2(O)C(C)C InChI=1S/C20H34O2/c1-13(2)20(22)11-10-18(4)12-16-15(8-9-19(16,5)21)14(3)6-7-17(18)20/h13,15-17,21-22H,3,6-12H2,1-2,4-5H3/t15-,16-,17+,18+,19-,20+/m1/s1 306.26 5317434 BXGC0043591 bemadienolide C15H20O2 IQJQVMRLNOWNDT-SWLSCSKDSA-N O=C1OCC2=C1C=C[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C15H20O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h5-6,12H,4,7-9H2,1-3H3/t12-,15+/m0/s1 (5aS,9aS)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-3-one 232.15 12300028 CHEMBL385842 BXGC0043592 4-Methylpentan-1-ol C6H14O PCWGTDULNUVNBN-UHFFFAOYSA-N OCCCC(C)C InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3 4-methylpentan-1-ol 102.1 12296 CHEMBL2260955 BXGC0043593 sugikurojin F C21H30O3 PGEGRYFGUKEQBL-XFQAVAEZSA-N CO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C=C(C(C)C)C(=O)C2=O)C InChI=1S/C21H30O3/c1-12(2)13-10-14-15(24-6)11-16-20(3,4)8-7-9-21(16,5)17(14)19(23)18(13)22/h10,12,15-16H,7-9,11H2,1-6H3/t15-,16+,21+/m1/s1 (4bS,8aS,10R)-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione 330.22 11566133 BXGC0043594 [(1R,2R)-1-(7-methoxybenzo[1,3]dioxol-5-yl)-2-methyl-3-oxo-butyl] 3,4,5-trimethoxybenzoate C23H26O9 YCTJYKCWSVOSFW-FKIZINRSSA-N COc1cc(cc(c1OC)OC)C(=O)O[C@H]([C@H](C(=O)C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H26O9/c1-12(13(2)24)20(14-7-18(28-5)22-19(8-14)30-11-31-22)32-23(25)15-9-16(26-3)21(29-6)17(10-15)27-4/h7-10,12,20H,11H2,1-6H3/t12-,20+/m0/s1 [(1R,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4,5-trimethoxybenzoate 446.16 11859073 BXGC0043595 8-methylapigenin C16H12O5 YXIWGOWCOPLSJZ-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(C)c(cc2O)O InChI=1S/C16H12O5/c1-8-11(18)6-12(19)15-13(20)7-14(21-16(8)15)9-2-4-10(17)5-3-9/h2-7,17-19H,1H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methylchromen-4-one 284.07 45157620 BXGC0043596 (+)-1,2-Didehydropinidinol C9H17NO BVHCJQPMRVMDBC-RKDXNWHRSA-N C[C@H](C[C@H]1CCCC(=N1)C)O InChI=1S/C9H17NO/c1-7-4-3-5-9(10-7)6-8(2)11/h8-9,11H,3-6H2,1-2H3/t8-,9-/m1/s1 (2R)-1-[(2R)-6-methyl-2,3,4,5-tetrahydropyridin-2-yl]propan-2-ol 155.13 101651530 BXGC0043597 Metaphanine C19H23NO5 VGXWMITWMBIILG-KSBHDHOUSA-N COc1ccc2c(c1OC)C13CCN(C43C[C@@H]2O[C@]4(C(=O)CC1)O)C InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(21)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(24-3)15(11)17/h4-5,13,22H,6-10H2,1-3H3/t13-,17?,18?,19-/m0/s1 345.16 5319384 BXGC0043598 furfural phosphate C6H7O6P XUMMAWMKFFMZAH-UHFFFAOYSA-L O=Cc1occ(c1)COP(=O)([O-])[O-] InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2 (5-formylfuran-3-yl)methyl phosphate 203.98 25201088 BXGC0043599 2-[5-(3-Hydroxypropyl)-1-Benzofuran-2-Yl]-5-Methoxyphenol C18H18O4 DZMMGSFVLBBPIA-UHFFFAOYSA-N OCCCc1ccc2c(c1)cc(o2)c1ccc(cc1O)OC InChI=1S/C18H18O4/c1-21-14-5-6-15(16(20)11-14)18-10-13-9-12(3-2-8-19)4-7-17(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3 2-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-5-methoxyphenol 298.12 14213211 50391889 CHEMBL2147419 BXGC0043600 Sollasin C C21H34N2O2 ZVDZALYKOIJILQ-HDZMUBKSSA-N C/C(=C\C(=N[C@@H]1CCCCN=C1O)O)/CC[C@@]1(C)[C@H](C)CCC=C1C InChI=1S/C21H34N2O2/c1-15(11-12-21(4)16(2)8-7-9-17(21)3)14-19(24)23-18-10-5-6-13-22-20(18)25/h8,14,17-18H,5-7,9-13H2,1-4H3,(H,22,25)(H,23,24)/b15-14+/t17-,18-,21-/m1/s1 (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide 346.26 44575910 CHEMBL520635 BXGC0043601 n.a C22H24O11 SXYJSCMXKZEJRV-YGNJDALNSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O InChI=1S/C22H24O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-4,6,12,15,18,20-25,27-30H,5,7H2,1H3/t12-,15+,18+,20-,21+,22-/m0/s1 464.13 BXGC0043602 3-PENTANOL C5H12O AQIXEPGDORPWBJ-UHFFFAOYSA-N CCC(CC)O InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3 pentan-3-ol 88.09 11428 CHEMBL47100 BXGC0043603 3Alpha,7Alpha-Dideacetylkhivorin C28H38O8 IKVZJSUBXGBGNO-RBTADCQYSA-N CC(=O)O[C@H]1C[C@@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1([C@@H](C2)O)C)O[C@@H]4C(=O)O[C@@H]3c1ccoc1)C)(C)C InChI=1S/C28H38O8/c1-14(29)34-20-12-18(30)24(2,3)17-11-19(31)27(6)16(26(17,20)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)36-22/h8,10,13,16-22,30-31H,7,9,11-12H2,1-6H3/t16-,17+,18-,19-,20+,21-,22-,25+,26-,27+,28-/m1/s1 502.26 71716358 CHEMBL2332202 BXGC0043604 1,3-pentadiene C5H8 PMJHHCWVYXUKFD-SNAWJCMRSA-N C/C=C/C=C InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+ (3E)-penta-1,3-diene 68.06 62204 BXGC0043605 2'-methoxybonducellin C18H16O5 IWVNCSBPRZYLMJ-KPKJPENVSA-N COc1cc(OC)ccc1/C=C/1\COc2c(C1=O)ccc(c2)O InChI=1S/C18H16O5/c1-21-14-5-3-11(16(9-14)22-2)7-12-10-23-17-8-13(19)4-6-15(17)18(12)20/h3-9,19H,10H2,1-2H3/b12-7+ (3E)-3-[(2,4-dimethoxyphenyl)methylidene]-7-hydroxychromen-4-one 312.1 101356812 BXGC0043606 adhumulone C21H30O5 LDXMPKMQIKGJFN-OKKPIIHCSA-N CCC(C(=O)C1=C(O)C(=C([C@](C1=O)(O)CC=C(C)C)O)CC=C(C)C)C InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3/t14?,21-/m1/s1 (6R)-3,5,6-trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one 362.21 46239916 BXGC0043607 cleomiscosin B C20H18O8 XGADTAYOFHOFIW-NVXWUHKLSA-N OC[C@H]1Oc2c(OC)cc3c(c2O[C@@H]1c1ccc(c(c1)OC)O)oc(=O)cc3 InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-19-14(25-2)8-11-4-6-16(23)27-18(11)20(19)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1 (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 386.1 156875 BXGC0043608 N-(1-Cyclohexylethyl)propanamide C11H21NO UJLBXKVAHYJFRP-UHFFFAOYSA-N CCC(=NC(C1CCCCC1)C)O InChI=1S/C11H21NO/c1-3-11(13)12-9(2)10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H,12,13) N-(1-cyclohexylethyl)propanamide 183.16 541858 BXGC0043609 .alpha.-Cyclogeraniol, acetate C12H20O2 FTIUTTJEFHWCSA-UHFFFAOYSA-N CC(=O)OCC1=C(C)CCCC1(C)C InChI=1S/C12H20O2/c1-9-6-5-7-12(3,4)11(9)8-14-10(2)13/h5-8H2,1-4H3 (2,6,6-trimethylcyclohexen-1-yl)methyl acetate 196.15 524247 BXGC0043610 (2S)-6-(Gamma,Gamma-Dimethylallyl)-3',4'-Dimethoxy-6'',6''-Dimethylpyran[2'',3'':7,8]Flavanone C27H30O5 KJBZFWLVOZNDBN-QHCPKHFHSA-N COc1cc(ccc1OC)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2)CC=C(C)C)(C)C InChI=1S/C27H30O5/c1-16(2)7-8-18-13-20-21(28)15-23(17-9-10-22(29-5)24(14-17)30-6)31-26(20)19-11-12-27(3,4)32-25(18)19/h7,9-14,23H,8,15H2,1-6H3/t23-/m0/s1 (2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one 434.21 44559078 50241693 CHEMBL516860 BXGC0043611 n.a C29H47NO4 BXYYWRQHTUMIRK-AFDJKIMQSA-N C[C@H]1CC[C@@H](NC1)[C@H]([C@H]1[C@H](O)C[C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C InChI=1S/C29H47NO4/c1-16-6-9-24(30-15-16)17(2)27-25(32)13-23-21-8-7-19-12-20(34-18(3)31)10-11-28(19,4)22(21)14-26(33)29(23,27)5/h7,16-17,20-27,30,32-33H,6,8-15H2,1-5H3/t16-,17+,20-,21+,22-,23+,24+,25+,26-,27-,28-,29+/m0/s1 473.35 BXGC0043612 Dehydrotoxicarol C23H20O7 HDDUSYQWBVKRGV-UHFFFAOYSA-N COc1cc2OCc3c(c2cc1OC)c(=O)c1c(o3)c2C=CC(Oc2cc1O)(C)C InChI=1S/C23H20O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,24H,10H2,1-4H3 408.12 5491616 CHEMBL122787 BXGC0043613 2-Anthroic acid C15H8O5 KUNHZSKWJIXMCA-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1c(O)c(cc2)C(=O)O InChI=1S/C15H8O5/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(14(11)18)15(19)20/h1-6,18H,(H,19,20) 1-hydroxy-9,10-dioxoanthracene-2-carboxylic acid 268.04 235576 BXGC0043614 11-Hydroxyandrosterone C19H30O3 PIXFHVWJOVNKQK-CJWOFWMHSA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15+,17+,18-,19-/m0/s1 (3R,5S,8S,9S,10S,11R,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one 306.22 21139727 BXGC0043615 annoglaucin C37H66O8 QFFLFGFTHVFFDL-GIPZGXSBSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-13-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-15-14-17-29(38)16-11-10-12-18-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33+,34+,35+,36+/m0/s1 (2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2H-furan-5-one 638.48 44575506 CHEMBL447889 BXGC0043616 decussine C20H19N3 CSRPMFCRBOSISJ-CYBMUJFWSA-N CN1CCc2c3C1=Cc1ccncc1[C@H](n3c1c2cccc1)C InChI=1S/C20H19N3/c1-13-17-12-21-9-7-14(17)11-19-20-16(8-10-22(19)2)15-5-3-4-6-18(15)23(13)20/h3-7,9,11-13H,8,10H2,1-2H3/t13-/m1/s1 301.16 156336 CHEMBL454319 BXGC0043617 16Z-pentacosenoic acid C25H48O2 QIVQYKLZAIRQLU-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)O InChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h9-10H,2-8,11-24H2,1H3,(H,26,27)/b10-9- (Z)-pentacos-16-enoic acid 380.37 5312567 BXGC0043618 VISARTISIDE C C35H36O15 GLMRNUWOZODTRQ-LGIKGCTMSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1 InChI=1S/C35H36O15/c36-15-26-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-27(40)11-6-18-4-2-1-3-5-18)33(49-26)47-21-12-22(38)28-23(39)14-24(48-25(28)13-21)19-7-9-20(37)10-8-19/h1-13,24,26,29-34,36-38,41-44H,14-17H2/b11-6+/t24-,26+,29+,30-,31+,32-,33+,3 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate 696.21 46240246 BXGC0043619 agrimoniin C82H54O52 BZAFROBDXRJYTQ-JVEQELPQSA-N O=C(c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1 InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124 1870.16 16129621 CHEMBL524674 BXGC0043620 morellic acid C33H36O8 COVMVPHACFXMAX-OYNOKLRGSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22+,32+,33-/m1/s1 560.24 54580250 CHEMBL1765391 BXGC0043621 4-pregnene-3 alpha,20 alpha-diol C21H34O2 IBMZAHKIAAJREF-SLLQLYLRSA-N OC1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(O)C)C)C InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19,22-23H,4-11H2,1-3H3/t13?,15?,16-,17+,18-,19-,20-,21+/m0/s1 (8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 318.26 21121281 BXGC0043622 10-O-cis-p-Coumaroylasystasioside E C24H29ClO12 UNCYGAPGGIHSCE-IYVVUXFOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@](O)(COC(=O)/C=C\c2ccc(cc2)O)[C@@H]([C@H]3O)Cl)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H29ClO12/c25-21-17(29)13-7-8-34-22(37-23-20(32)19(31)18(30)14(9-26)36-23)16(13)24(21,33)10-35-15(28)6-3-11-1-4-12(27)5-2-11/h1-8,13-14,16-23,26-27,29-33H,9-10H2/b6-3-/t13-,14-,16-,17+,18-,19+,20-,21-,22+,23+,24-/m1/s1 [(1S,4aR,5S,6R,7S,7aS)-6-chloro-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 544.13 101938003 BXGC0043623 (-)-nicolaioidesin B C26H30O4 CIQQYRZTKOGULG-PQNGQFLHSA-N COc1cc(O)c(c(c1)O)C(=O)[C@@H]1CC=C([C@H]([C@H]1c1ccccc1)CC=C(C)C)C InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(24(20)18-8-6-5-7-9-18)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21-,24-/m1/s1 (2,6-dihydroxy-4-methoxyphenyl)-[(1R,5S,6R)-4-methyl-5-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 406.21 637029 CHEMBL252525 BXGC0043624 5-hydroxy-2-methoxybenzaldehyde C8H8O3 HWNIBJPEJAWOTR-UHFFFAOYSA-N O=Cc1cc(O)ccc1OC InChI=1S/C8H8O3/c1-11-8-3-2-7(10)4-6(8)5-9/h2-5,10H,1H3 152.05 358341 CHEMBL1988977 BXGC0043625 6''-Acetylsaikosaponin d C44H70O14 WDWZBAMDKXKRBA-YBZZVAQVSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C44H70O14/c1-22-30(48)35(58-36-33(51)32(50)31(49)24(56-36)19-53-23(2)46)34(52)37(55-22)57-29-11-12-39(5)25(40(29,6)20-45)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-54-44)28(47)18-42(41,44)8/h10,14,22,24-37,45,47-52H,9,11-13,15-21H2,1-8H 822.48 21637630 CHEMBL3613726 BXGC0043626 n.a C29H24O14 LCSGSUIFQDZTIJ-IPVRXCPOSA-N COc1cc(ccc1O)c1oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3OC(=O)c3ccc(cc3)O)O)O)cc(c2c(=O)c1)O InChI=1S/C29H24O14/c1-39-20-8-13(4-7-16(20)31)19-11-18(33)22-17(32)9-15(10-21(22)41-19)40-29-26(24(35)23(34)25(43-29)27(36)37)42-28(38)12-2-5-14(30)6-3-12/h2-11,23-26,29-32,34-35H,1H3,(H,36,37)/t23-,24-,25-,26+,29+/m0/s1 596.12 BXGC0043627 Yuanhuatine C34H36O10 PDCNPZNDXUXVKI-URAILZDISA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H](C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 InChI=1S/C34H36O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-14,18-19,22-23,25-27,29,35,38-39H,1,15-16H2,2-4H3/t18-,19+,22+,23-,25+,26-,27+,29+,30 604.23 73350391 CHEMBL2376820 BXGC0043628 Pseudoionone C13H20O JXJIQCXXJGRKRJ-KOOBJXAQSA-N C/C(=C\C=C\C(=O)C)/CCC=C(C)C InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+ (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one 192.15 1757003 DXJ BXGC0043629 n.a C15H24O9 ZCRNWBJHIJCNDA-NKHBCJIASA-N CO[C@H]1CC(=O)C=C[C@@]1(O)CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H24O9/c1-22-10-6-8(17)2-3-15(10,21)4-5-23-14-13(20)12(19)11(18)9(7-16)24-14/h2-3,9-14,16,18-21H,4-7H2,1H3/t9-,10+,11-,12+,13-,14-,15-/m1/s1 348.14 BXGC0043630 n.a C21H34 PUDXGOVZWHVKLQ-XRXFAXGQSA-N CC[C@]1(C)CCC[C@]2([C@@H]1CC=C1[C@H]2CCC(=C1)C(C)C)C InChI=1S/C21H34/c1-6-20(4)12-7-13-21(5)18-10-8-16(15(2)3)14-17(18)9-11-19(20)21/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19-,20-,21-/m1/s1 286.27 BXGC0043631 Jionoside B1 C37H50O20 FXFHFOSEURHWMO-HHTZHRADSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)OC)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+ [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en 814.29 11972385 BXGC0043632 n.a C14H12O2 MYLBTIVSWJQJKO-AWEZNQCLSA-N CC#CC1=CC=C(C1)C#CC#C[C@@H](CO)O InChI=1S/C14H12O2/c1-2-5-12-8-9-13(10-12)6-3-4-7-14(16)11-15/h8-9,14-16H,10-11H2,1H3/t14-/m0/s1 212.08 BXGC0043633 n.a C22H36N2 MDZRHDNUSKCTSP-QLPKIABKSA-N N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23)8-10-21(15,2)19(17)9-11-22(18,20)13-24(14)3/h4,14,16-20H,5-13,23H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1 328.29 BXGC0043634 n.a C20H30O3 QKYXUSCKJQTICD-NSOKGPEJSA-N O=CC1=C[C@@H](O[C@@H](C1)O)[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3/t15-,16+,17+,18+,20+/m1/s1 318.22 BXGC0043635 Gusanlungionoside B C25H40O11 HNFRYUMXAKNBBJ-LSAQDLFHSA-N OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C25H40O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h6-8,12-13,15-24,26,28-32H,9-10H2,1-5H3/b7-6+/t12-,13+,15+,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1 (4R)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one 516.26 53355121 50349818 CHEMBL1813014 BXGC0043636 LAPPAOL C C30H34O10 BWOAMGHNXHLWMX-BAOMQRJLSA-N COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)cc(c1O)C(C(c1ccc(c(c1)OC)O)O)CO InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22?,28?/m0/s1 (3R,4R)-4-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 554.22 46173978 BXGC0043637 n.a C45H74O18 RMBBSCRRUXXNCM-POFRCANHSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H74O18/c1-19(17-57-40-37(54)36(53)34(51)29(16-46)60-40)9-12-45(56-6)20(2)31-28(63-45)15-26-24-8-7-22-13-23(47)14-30(44(22,5)25(24)10-11-43(26,31)4)61-42-39(33(50)27(48)18-58-42)62-41-38(55)35(52)32(49)21(3)59-41/h7,19-21,23-42,46-55H,8-18H2,1- 902.49 BXGC0043638 Fumaricine C21H23NO5 QDNMFIYGVRUVCE-RTWAWAEBSA-N COc1cc2c(cc1OC)CCN([C@]12Cc2c([C@H]1O)c1OCOc1cc2)C InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m1/s1 (1S,8'R)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol 369.16 21770852 BXGC0043639 1-Tert-Butyl-2-Methoxy-4-Methyl-3,5-Dinitrobenzene C12H16N2O5 SUAUILGSCPYJCS-UHFFFAOYSA-N COc1c(N(=O)=O)c(C)c(cc1C(C)(C)C)N(=O)=O InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene 268.11 6753 CHEMBL1373568 BXGC0043640 Withalongolide E C29H42O8 JQCUJCHQCVDHTF-OAWRJLTLSA-N CO[C@H]1CC(=O)[C@]2([C@]3([C@H]1O)O[C@@H]3C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC(=C(C(=O)O1)CO)C)C)C)C InChI=1S/C29H42O8/c1-13-8-20(36-26(34)16(13)12-30)14(2)17-6-7-18-15-9-23-29(37-23)25(33)21(35-5)10-22(32)28(29,4)24(15)19(31)11-27(17,18)3/h14-15,17-21,23-25,30-31,33H,6-12H2,1-5H3/t14-,15-,17+,18-,19-,20+,21-,23+,24+,25-,27+,28+,29-/m0/s1 518.29 56926116 CHEMBL1934457 BXGC0043641 tetracenomycin C C23H20O11 ULHJWHCSSAEMLW-UEVCKROQSA-N COC1=CC(=O)[C@@]2([C@@]([C@@H]1O)(O)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC)O InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate 472.1 73632 BXGC0043642 n.a C26H30O11 CXFVNQZBJWAEAM-YRDPPXQESA-N OC[C@H]1O[C@H](Oc2cc3CC(=C(C(=O)c3c(c2)OC)OC)c2ccc(c(c2)OC)OC)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H30O11/c1-32-16-6-5-12(9-17(16)33-2)15-8-13-7-14(10-18(34-3)20(13)22(29)25(15)35-4)36-26-24(31)23(30)21(28)19(11-27)37-26/h5-7,9-10,19,21,23-24,26-28,30-31H,8,11H2,1-4H3/t19-,21+,23-,24-,26+/m1/s1 518.18 BXGC0043643 4,4-Dimethylcholesterol C29H50O DASOUCLGLBPXLC-UHFFFAOYSA-N CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2(C)C)O)C)C InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h14,19-24,26,30H,8-13,15-18H2,1-7H3 4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 414.39 280427 BXGC0043644 n.a C44H71N5O10S3 AJORQYDPWJZVAU-DLXNCPLWSA-N CCC[C@H]([C@@H]([C@@H]([C@H]1OC(=O)[C@@H](N=C(O)[C@@H](OC(=O)[C@H](C)[C@H](O)[C@@H](N=C([C@@]2(N=C([C@]3(N=C(c4nc(C[C@@H]([C@@H]1C)OC)sc4)SC3)C)SC2)C)O)[C@H](CC)C)C(C)C)[C@H](O)C)C)O)C InChI=1S/C44H71N5O10S3/c1-14-16-23(6)33(51)25(8)36-24(7)29(57-13)17-30-45-28(18-60-30)38-48-44(12,20-61-38)42-49-43(11,19-62-42)41(56)47-31(22(5)15-2)34(52)26(9)39(54)58-35(21(3)4)37(53)46-32(27(10)50)40(55)59-36/h18,21-27,29,31-36,50-52H,14-17,19-20H2,1- 925.44 BXGC0043645 2,4,6-trimethoxyacetophenone C11H14O4 KPZWHZSIXZXDMW-UHFFFAOYSA-N COc1cc(OC)cc(c1C(=O)C)OC InChI=1S/C11H14O4/c1-7(12)11-9(14-3)5-8(13-2)6-10(11)15-4/h5-6H,1-4H3 1-(2,4,6-trimethoxyphenyl)ethanone 210.09 123089 BXGC0043646 Sagittatin A C32H38O18 MRMCTOUWTYMNOX-DPWAXKEUSA-N Oc1ccc(cc1)c1oc2cc(O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H](C([C@@H]1O[C@@H]1OC[C@H](C([C@H]1O)O)O)O)O)O InChI=1S/C32H38O18/c1-10-19(36)23(40)26(43)31(45-10)47-14-7-15(34)18-17(8-14)48-27(12-3-5-13(33)6-4-12)28(22(18)39)49-32-29(24(41)20(37)11(2)46-32)50-30-25(42)21(38)16(35)9-44-30/h3-8,10-11,16,19-21,23-26,29-38,40-43H,9H2,1-2H3/t10?,11?,16-,19+,20+,21?,23 3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 710.21 44258946 BXGC0043647 n.a C15H10N2 CACULOZOWQKVIW-UHFFFAOYSA-N c1ccc2c(c1)[nH]c1c(c2)nc2c1cccc2 InChI=1S/C15H10N2/c1-3-7-12-10(5-1)9-14-15(17-12)11-6-2-4-8-13(11)16-14/h1-9,17H 218.08 BXGC0043648 (-)-Camphor C10H16O DSSYKIVIOFKYAU-OIBJUYFYSA-N O=C1C[C@H]2C([C@]1(C)CC2)(C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 (1S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one 152.12 444294 DB11345 CHEMBL2252949 BXGC0043649 Olepupuane C19H28O5 XOZIZCAYPORZCT-BCDMZGRMSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2([C@@H]2C1=CO[C@H]2OC(=O)C)C InChI=1S/C19H28O5/c1-11(20)23-14-9-15-18(3,4)7-6-8-19(15,5)16-13(14)10-22-17(16)24-12(2)21/h10,14-17H,6-9H2,1-5H3/t14-,15+,16-,17+,19+/m1/s1 [(1S,4R,5aS,9aS,9bR)-1-acetyloxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-4-yl] acetate 336.19 14165763 BXGC0043650 Sablacaurin A C33H54O2 HDSISRBVLGLNDA-YAIXZOIGSA-N CCC(C(=C)[C@@H](C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]([C@@]21CCC(=O)O2)C(=C)C)C)C)C)(C)C InChI=1S/C33H54O2/c1-11-30(7,8)24(6)22(4)20-23(5)26-14-17-32(10)27-13-12-25(21(2)3)33(19-16-29(34)35-33)28(27)15-18-31(26,32)9/h22-23,25-28H,2,6,11-20H2,1,3-5,7-10H3/t22-,23-,25+,26-,27-,28+,31-,32+,33-/m1/s1 (3R,3aR,5aS,6S,7S,9aR,9bS)-3a,9b-dimethyl-7-prop-1-en-2-yl-3-[(2R,4R)-4,6,6-trimethyl-5-methylideneoctan-2-yl]spiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one 482.41 643558 BXGC0043651 (3S,5S)-1,7-Bis(4-Hydroxyphenyl)Heptane-3,5-Diol C19H24O4 GZVIQGVWSNEONZ-OALUTQOASA-N O[C@H](C[C@H](CCc1ccc(cc1)O)O)CCc1ccc(cc1)O InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2/t18-,19-/m0/s1 (3S,5S)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol 316.17 10335921 CHEMBL477703 BXGC0043652 3-C-methylerythritol C5H12O4 HGVJFBSSLICXEM-ROLXFIACSA-N OC[C@@H](C(CO)(O)C)O InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5?/m0/s1 (3S)-2-methylbutane-1,2,3,4-tetrol 136.07 53481015 BXGC0043653 (5R)-5beta-(3,4,5-Trimethoxyphenyl)-9alpha-(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-5,5abeta,6,8,8aalpha,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d]-1,3-dioxole-6-one C34H42O18 XHMZLRFGDPKVBR-ZFNYPWDNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c4c3cc3OCOc3c4)c3cc(OC)c(c(c3)OC)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20-,21-,22-,23-,24-,25-,26+, (5S,5aS,8aS,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 738.24 10533021 BXGC0043654 N-Acetyldeacetoxycephalosporin C C16H21N3O7S ZQSOIAVAASAPEW-GLXFQSAKSA-N OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCC[C@H](C(=O)O)N=C(O)C InChI=1S/C16H21N3O7S/c1-7-6-27-14-11(13(22)19(14)12(7)16(25)26)18-10(21)5-3-4-9(15(23)24)17-8(2)20/h9,11,14H,3-6H2,1-2H3,(H,17,20)(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1 (6R,7R)-7-[[(5R)-5-acetamido-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 399.11 122201173 BXGC0043655 Neocnidilide C12H18O2 UPJFTVFLSIQQAV-UMJHXOGRSA-N CCCC[C@@H]1OC(=O)C2=CCCCC12 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9?,11-/m0/s1 (3S)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one 194.13 5320063 BXGC0043656 n.a C15H26O CKZXONNJVHXSQM-RHTUOURWSA-N C[C@H]1C[C@H]2[C@@]3(C1)[C@@H]2[C@@](C)(O)CC[C@@H]3C(C)C InChI=1S/C15H26O/c1-9(2)11-5-6-14(4,16)13-12-7-10(3)8-15(11,12)13/h9-13,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15-/m0/s1 222.2 BXGC0043657 2,3,5-Tribromo-6-(3,5-Dibromo-2-Hydroxyphenoxy)Phenol C12H5Br5O3 OBMWDTFRQJRRIM-UHFFFAOYSA-N Brc1cc(Oc2c(Br)cc(c(c2O)Br)Br)c(c(c1)Br)O InChI=1S/C12H5Br5O3/c13-4-1-6(15)10(18)8(2-4)20-12-7(16)3-5(14)9(17)11(12)19/h1-3,18-19H 2,3,5-tribromo-6-(3,5-dibromo-2-hydroxyphenoxy)phenol 591.62 10348509 50150788 CHEMBL148503 BXGC0043658 fucatoside C C33H42O19 GOOONRUWDVUFHP-QNXTZJCGSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1OC[C@@]([C@H]1O)(O)CO)O[C@@H]1OC[C@@]([C@H]1O)(O)CO InChI=1S/C33H42O19/c34-11-22-24(50-23(41)6-3-16-1-4-18(37)20(39)9-16)25(51-30-27(42)32(44,12-35)14-47-30)26(52-31-28(43)33(45,13-36)15-48-31)29(49-22)46-8-7-17-2-5-19(38)21(40)10-17/h1-6,9-10,22,24-31,34-40,42-45H,7-8,11-15H2/b6-3+/t22-,24-,25+,26-,27+,28 [(2R,3R,4S,5R,6R)-4,5-bis[[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 742.23 44254788 CHEMBL1077923 BXGC0043659 Prevezol D C20H33BrO3 KFLSWWBZSRPSLX-KVAAXBNISA-N CC1=C2CC[C@]([C@H](C[C@H]2[C@](C1)(C)[C@@H]1CC[C@]([C@@H](C1)Br)(C)O)O)(C)O InChI=1S/C20H33BrO3/c1-12-11-18(2,13-5-7-19(3,23)16(21)9-13)15-10-17(22)20(4,24)8-6-14(12)15/h13,15-17,22-24H,5-11H2,1-4H3/t13-,15-,16-,17+,18+,19+,20+/m1/s1 (3S,3aS,5S,6S)-3-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]-1,3,6-trimethyl-2,3a,4,5,7,8-hexahydroazulene-5,6-diol 400.16 10938244 BXGC0043660 n.a C26H36O7 XBLDTXYFLHSWHN-UUBUXJERSA-N COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@@](C1=C)(C)C[C@@H]1[C@]2(C)CC[C@@H]2[C@@]1(C)CCC(=O)OC2(C)C InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16-,22+,23-,24-,25-,26-/m0/s1 460.25 BXGC0043661 Dihydrocubebin C20H22O6 JKCVMTYNARDGET-HOTGVXAUSA-N OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1ccc2c(c1)OCO2 InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1 (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol 358.14 193042 50241937 CHEMBL486597 BXGC0043662 2-(2,4a,5,6,7,8-Hexahydro-1,4abeta-dimethyl-2-oxonaphthalene-7beta-yl)acrylic acid methyl ester C16H20O3 DRRPONQYYUWLRC-WBMJQRKESA-N COC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C(C)C(=O)C=C2)C1)C InChI=1S/C16H20O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h6,8,12H,1,5,7,9H2,2-4H3/t12-,16+/m1/s1 methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoate 260.14 14864224 CHEMBL2087216 BXGC0043663 3'-Geranyloxyemodin C25H26O5 JVTPNJZXKNTJEF-OVCLIPMQSA-N C/C(=C\COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C)/CCC=C(C)C InChI=1S/C25H26O5/c1-14(2)6-5-7-15(3)8-9-30-17-12-19-23(21(27)13-17)25(29)22-18(24(19)28)10-16(4)11-20(22)26/h6,8,10-13,26-27H,5,7,9H2,1-4H3/b15-8+ 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione 406.18 5785070 CHEMBL1800228 BXGC0043664 18Beta-Glycyrrhetic Acid C30H46O4 MPDGHEJMBKOTSU-AWOGJAJBSA-N O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C(C1CC2)(C)C)O)C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22-,23+,26+,27-,28-,29+,30+/m0/s1 (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 470.34 9897771 23195 CHEMBL208873 BXGC0043665 Diacetyldecinnamoyltaxicin I C24H34O8 NNYZFUFSYIIDMT-FAIKVZCCSA-N CC(=O)O[C@H]1[C@H](O)[C@]2(C)CC[C@@H](C(=C)[C@H]2[C@@H]([C@]2(C(C1=C(C)C(=O)C2)(C)C)O)OC(=O)C)O InChI=1S/C24H34O8/c1-11-15(27)8-9-23(7)18(11)21(32-14(4)26)24(30)10-16(28)12(2)17(22(24,5)6)19(20(23)29)31-13(3)25/h15,18-21,27,29-30H,1,8-10H2,2-7H3/t15-,18-,19+,20-,21-,23+,24+/m0/s1 450.23 5316622 BXGC0043666 Lignan P C27H30O13 FOVRGQUEGRCWPD-BWWOSRAGSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20+,22+,23-,24+,25-,27-/m0/s1 (5R,5aR,8aS,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one 562.17 10844308 BXGC0043667 Annopentocin C C35H64O8 ZPRYGZNEAVBQEP-PQFCOHJISA-N CCCCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)C[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32(39)20-21-33(40)34-22-19-30(43-34)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31-,32+,33-,34-/m0/s1 (2S)-4-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S,4R,5S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one 612.46 5319173 CHEMBL450241 BXGC0043668 salirepin C13H18O8 NPNFZOGKIFFKGT-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2CO)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O8/c14-4-6-3-7(16)1-2-8(6)20-13-12(19)11(18)10(17)9(5-15)21-13/h1-3,9-19H,4-5H2/t9-,10-,11+,12-,13-/m1/s1 302.1 16681676 CHEMBL468146 BXGC0043669 n.a C28H32O16 DXOKOFWCEQXYQM-DNWFQKTLSA-N COc1cc2c(cc1O)[C@H]1[C@](C2=O)(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)Oc2c1c(O)cc(c2)O InChI=1S/C28H32O16/c1-8-19(32)21(34)23(36)26(41-8)40-7-16-20(33)22(35)24(37)27(42-16)44-28-18(17-13(31)3-9(29)4-15(17)43-28)10-5-12(30)14(39-2)6-11(10)25(28)38/h3-6,8,16,18-24,26-27,29-37H,7H2,1-2H3/t8-,16+,18+,19-,20+,21+,22-,23+,24+,26+,27-,28+/m0/s1 624.17 BXGC0043670 Uvaol C30H50O2 XUARCIYIVXVTAE-ZAPOICBTSA-N OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 442.38 92802 50218196 CHEMBL399873 BXGC0043671 Isocrotonylpterosin B C18H22O3 GBAZYZXBOHZLRR-WAYWQWQTSA-N C/C=C\C(=O)OCCc1c(C)cc2c(c1C)C(=O)C(C2)C InChI=1S/C18H22O3/c1-5-6-16(19)21-8-7-15-11(2)9-14-10-12(3)18(20)17(14)13(15)4/h5-6,9,12H,7-8,10H2,1-4H3/b6-5- 2-(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl (Z)-but-2-enoate 286.16 5318536 BXGC0043672 n.a C19H24O6 OGHYZHNTIINXEO-UAMBNBINSA-N O=C1C=C(C)[C@@H]2[C@@]([C@@H]1O)(C)[C@@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)C2)C)[C@H]3C InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9-,12-,13+,14-,15+,16-,18+,19+/m1/s1 348.16 129416156 BXGC0043673 (+)-Pinoresinol C20H22O6 HGXBRUKMWQGOIE-NSMLZSOPSA-N COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 358.14 12309636 50208826 CHEMBL267963 BXGC0043674 (2S,2'R)-2'beta,8'alpha-Bis(4-hydroxyphenyl)-4,5',6-trihydroxy-8'-methoxy-3',4'-dihydrospiro[benzofuran-2(3H),9'(8'H)-[2H]furo[2,3-h][1]benzopyran]-3-one C31H24O10 HQHVQBHXVMYSEV-YYSPBGNDSA-N CO[C@@]1(Oc2c([C@]31Oc1c(C3=O)c(O)cc(c1)O)c1O[C@H](CCc1c(c2)O)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C31H24O10/c1-38-31(16-4-8-18(33)9-5-16)30(29(37)26-22(36)12-19(34)13-24(26)40-30)27-25(41-31)14-21(35)20-10-11-23(39-28(20)27)15-2-6-17(32)7-3-15/h2-9,12-14,23,32-36H,10-11H2,1H3/t23-,30+,31-/m1/s1 (2S,2'R,8'R)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)-8'-methoxyspiro[1-benzofuran-2,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-3-one 556.14 25155521 BXGC0043675 Polyphyllin VI C39H62O13 WHWWQGPCTUQCMN-JDDKMXSSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+, 738.42 10417550 CHEMBL478738 BXGC0043676 Altissimacoumarin G C21H26O7 CUINKNJTLWWHNT-XMCUSZNHSA-N COc1cc2ccc(=O)oc2c(c1OC[C@H]1O[C@H](CC1(C)O)C=C(C)C)OC InChI=1S/C21H26O7/c1-12(2)8-14-10-21(3,23)16(27-14)11-26-19-15(24-4)9-13-6-7-17(22)28-18(13)20(19)25-5/h6-9,14,16,23H,10-11H2,1-5H3/t14-,16+,21?/m0/s1 7-[[(2R,5R)-3-hydroxy-3-methyl-5-(2-methylprop-1-enyl)oxolan-2-yl]methoxy]-6,8-dimethoxychromen-2-one 390.17 102194948 BXGC0043677 Rebaudioside F C43H68O22 HYLAUKAHEAUVFE-MOZZRAKMSA-N OC[C@H]1O[C@@H](O[C@@]23CCC4[C@@](C2)(CC3=C)CCC2C4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-35-30(54)24(48)18(47)15-58-35)33(27(51)21(14-46)61-38)62-36-31(55)28(52)25(49)19(12-44)59-36/h18-38,44-56H,1,4-16H2,2- 936.42 11968889 BXGC0043678 n.a C15H24 JJDXPPCRRNQMNJ-UHFFFAOYSA-N CC1(C)C2C1C1C(C3C2C3(C)C)C1(C)C InChI=1S/C15H24/c1-13(2)7-8(13)10-12(15(10,5)6)11-9(7)14(11,3)4/h7-12H,1-6H3 204.19 142890 BXGC0043679 16-Hydroxytriptolide C20H24O7 HPTCYMNPHWXVLA-YSLHNSBNSA-N OCC([C@]12O[C@H]1[C@@H]1O[C@@]31[C@@]1([C@@H]2O)O[C@H]1C[C@@H]1[C@]3(C)CCC2=C1COC2=O)C InChI=1S/C20H24O7/c1-8(6-21)18-13(26-18)14-20(27-14)17(2)4-3-9-10(7-24-15(9)22)11(17)5-12-19(20,25-12)16(18)23/h8,11-14,16,21,23H,3-7H2,1-2H3/t8?,11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 376.15 9821023 BXGC0043680 gambogic acid C38H44O8 GEZHEQNLKAOMCA-GGBYEPGGSA-N CC(=CCc1c2O[C@@]34[C@]5(C/C=C(\C(=O)O)/C)OC(C4C[C@@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27?,36+,37+,38- 628.3 16072310 BXGC0043681 Veratramine C27H39NO2 MALFODICFSIXPO-KFKQDBFTSA-N C[C@@H]1CN[C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1 (2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol 409.3 6070 50396007 CHEMBL464724 BXGC0043682 cowanin C29H34O6 GVDDDYKLKUMEGV-WOJGMQOQSA-N COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-25-23(15-22(31)29(20)34-6)35-24-14-21(30)19(12-10-17(3)4)27(32)26(24)28(25)33/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+ 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one 478.24 11754819 CHEMBL458845 BXGC0043683 Michellamine A C46H48N2O8 GMLBVLXDRNJFGR-MOUTVQLLSA-N COc1cc(C)cc2c1c(O)c(cc2c1c(O)cc(c2c1C[C@@H](C)N[C@@H]2C)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23- (1R,3R)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol 756.34 454909 50058296 CHEMBL295292 BXGC0043684 n.a C20H26O5 CLDGYLLTGBGAEA-AWEZNQCLSA-N O[C@H](C(O)(C)C)CCc1c(C)ccc2c1C(=O)C(=C(C2=O)C(C)C)O InChI=1S/C20H26O5/c1-10(2)15-17(22)13-7-6-11(3)12(16(13)19(24)18(15)23)8-9-14(21)20(4,5)25/h6-7,10,14,21,23,25H,8-9H2,1-5H3/t14-/m0/s1 346.18 BXGC0043685 n.a C21H32O3 ZDTGWUOVMWQKPA-LAUBAEHRSA-N COc1c(O)c2C[C@]3(O)CCCC([C@@H]3CCc2cc1C(C)C)(C)C InChI=1S/C21H32O3/c1-13(2)15-11-14-7-8-17-20(3,4)9-6-10-21(17,23)12-16(14)18(22)19(15)24-5/h11,13,17,22-23H,6-10,12H2,1-5H3/t17-,21+/m0/s1 332.24 BXGC0043686 1,4,5,8-Tetramethylnaphthalene C14H16 DWUSGRRPJCRNCI-UHFFFAOYSA-N Cc1ccc(c2c1c(C)ccc2C)C InChI=1S/C14H16/c1-9-5-6-11(3)14-12(4)8-7-10(2)13(9)14/h5-8H,1-4H3 1,4,5,8-tetramethylnaphthalene 184.13 137689 BXGC0043687 1-BUTYLSPIROPENTANE C9H16 TYYFRIFTXPYWNJ-UHFFFAOYSA-N CCCCC1CC21CC2 InChI=1S/C9H16/c1-2-3-4-8-7-9(8)5-6-9/h8H,2-7H2,1H3 2-butylspiro[2.2]pentane 124.13 22566 BXGC0043688 Delphinine C33H45NO9 REVYTWNGZDPRKE-UHFFFAOYSA-N COCC12CCC(C34C2C(OC)C(C3N(C1)C)C1(C2C4CC(C2OC(=O)c2ccccc2)(C(C1)OC)O)OC(=O)C)OC InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3 599.31 97909 CHEMBL1995442 BXGC0043689 Methyl Ursolate C31H50O3 YCBSMEKEDOHEQI-QHQGJMPNSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 470.38 636516 50058810 CHEMBL260673 BXGC0043690 Dihydromyrcenol C10H20O VOATZOQREKBJMT-UHFFFAOYSA-N CCC(=C)CCCC(O)(C)C InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h11H,2,5-8H2,1,3-4H3 2-methyl-6-methylideneoctan-2-ol 156.15 87671 BXGC0043691 Suffruticosol A C42H32O9 LZJCBMGFNKFEGC-ZLRWBULTSA-N Oc1ccc2c(c1)[C@@H](c1ccc(cc1)O)[C@H]1[C@@H](c3ccc(cc3)O)[C@@H](c3c1c1[C@@H]2[C@H](Oc1cc3O)c1cc(O)cc(c1)O)c1cc(O)cc(c1)O InChI=1S/C42H32O9/c43-23-5-1-19(2-6-23)34-31-17-25(45)9-10-30(31)37-39-33(51-42(37)22-13-28(48)16-29(49)14-22)18-32(50)38-36(21-11-26(46)15-27(47)12-21)35(40(34)41(38)39)20-3-7-24(44)8-4-20/h1-18,34-37,40,42-50H/t34-,35+,36+,37-,40+,42-/m1/s1 680.2 5321548 BXGC0043692 n.a C31H44N4O5 STKZKAJIJHJDCQ-HPKJDOSXSA-N CC[C@@H]([C@H](C(=N[C@@H]1C(=N[C@@H](Cc2ccccc2)C(=NC[C@@H](c2ccc(O[C@@H]1C(C)C)cc2)O)O)O)O)N(C)C)C InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/t20-,24-,25-,26-,27+,28+/m0/s1 552.33 BXGC0043693 Crotafuran A C20H16O4 BNHKKFCHFULPFL-YWZLYKJASA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2cc(o1)C(=C)C InChI=1S/C20H16O4/c1-10(2)17-8-14-16(23-17)6-5-12-15-9-22-18-7-11(21)3-4-13(18)20(15)24-19(12)14/h3-8,15,20-21H,1,9H2,2H3/t15-,20-/m0/s1 320.1 10245439 CHEMBL6900 BXGC0043694 Notoamide Q C27H33N3O5 OCKJJINPDXBXCN-IYYJOCMQSA-N C=CC([C@@]1(C[C@@H]2N=C(O)[C@]3(N(C2=O)CCC3)OC)C(=Nc2c1ccc1c2C=CC(O1)(C)C)O)(C)C InChI=1S/C27H33N3O5/c1-7-24(2,3)26(15-18-21(31)30-14-8-12-27(30,34-6)23(33)28-18)17-9-10-19-16(20(17)29-22(26)32)11-13-25(4,5)35-19/h7,9-11,13,18H,1,8,12,14-15H2,2-6H3,(H,28,33)(H,29,32)/t18-,26+,27+/m0/s1 (3S,8aR)-3-[[(3R)-7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-8a-methoxy-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione 479.24 46919487 BXGC0043695 n.a C30H50O2 YPWQSKQSNNTXOL-IIWBYEMSSA-N OC[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@@H]1CC[C@]3([C@@H]([C@@]1(CC2)C)CCC(=O)[C@@H]3C)C)C)(C)C InChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22-,23+,24-,26+,27-,28+,29-,30+/m0/s1 442.38 BXGC0043696 3',5'-Dimethoxy-4',7-dihydroxy-5-(beta-D-glucopyranosyloxy)-3-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]flavylium C31H36O18 CXOWDWWWNNFRII-IOUFFHECSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H36O18/c1-11(33)44-10-21-24(37)26(39)28(41)31(49-21)47-19-8-14-15(45-29(19)12-4-17(42-2)22(35)18(5-12)43-3)6-13(34)7-16(14)46-30-27(40)25(38)23(36)20(9-32)48-30/h4-8,20-21,23-28,30-32,36-41H,9-10H2,1-3H3,(H-,34,35)/p+1/t20-,21-,23-,24-,25+,26+ [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl acetate 698.21 101918997 BXGC0043697 9(betaH)-9-Dihydro-19-acetoxy-10-deacetylbaccatin III C31H40O12 GTVQIEIXIJVGKH-LAFOOJJESA-N CC(=O)OC[C@]12[C@@H](O)C[C@@H]3[C@]([C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(C(C(=C(C)[C@H](C2)O)[C@H]([C@H]1O)O)(C)C)O)(CO3)OC(=O)C InChI=1S/C31H40O12/c1-15-19(34)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-40-16(2)32,25(37)23(36)22(15)28(31,4)5)20(35)11-21-30(24,14-41-21)43-17(3)33/h6-10,19-21,23-26,34-37,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,25+,26-,29+,30-,31+/m0/s1 604.25 5316689 BXGC0043698 2alpha-Phenyl-8,8-dimethyl-4beta-ethoxy-5-methoxy-3,4-dihydro-2H,8H-benzo[1,2-b:5,4-b']dipyran C23H26O4 JUEHBQGSIXIHCE-PKOBYXMFSA-N CCO[C@@H]1C[C@H](Oc2c1c(OC)c1c(c2)OC(C=C1)(C)C)c1ccccc1 InChI=1S/C23H26O4/c1-5-25-19-13-17(15-9-7-6-8-10-15)26-20-14-18-16(22(24-4)21(19)20)11-12-23(2,3)27-18/h6-12,14,17,19H,5,13H2,1-4H3/t17-,19+/m0/s1 (6R,8S)-6-ethoxy-5-methoxy-2,2-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[3,2-g]chromene 366.18 12016631 BXGC0043699 n.a C29H30O13 FWSMZQZCMSGCCU-UHFFFAOYSA-N C=CC1C(OCC2OC(OC(=O)c3cc(O)c(c(c3)O)c3cccc(c3)O)C(C(C2O)O)O)OC=C2C1CCOC2=O InChI=1S/C29H30O13/c1-2-16-17-6-7-38-27(37)18(17)11-39-28(16)40-12-21-23(33)24(34)25(35)29(41-21)42-26(36)14-9-19(31)22(20(32)10-14)13-4-3-5-15(30)8-13/h2-5,8-11,16-17,21,23-25,28-35H,1,6-7,12H2 [6-[(4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3,5-dihydroxy-4-(3-hydroxyphenyl)benzoate 586.17 BXGC0043700 [(1R,8aalpha,10abeta)-7alpha-Ethenyltetradecahydro-1,4aalpha,7-trimethyl-4balpha-hydroxyphenanthrene]-1alpha-methanol alpha-pentanoate C25H42O3 ZYQILNWUKPTLKB-DISYYVGZSA-N CCCCC(=O)OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@H]1[C@]2(O)CC[C@](C1)(C)C=C)C InChI=1S/C25H42O3/c1-6-8-10-21(26)28-18-23(4)13-9-14-24(5)20(23)12-11-19-17-22(3,7-2)15-16-25(19,24)27/h7,19-20,27H,2,6,8-18H2,1,3-5H3/t19-,20-,22+,23+,24-,25-/m1/s1 [(1R,4aR,4bR,7S,8aR,10aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl pentanoate 390.31 102061525 BXGC0043701 Flopropione C9H10O4 PTHLEKANMPKYDB-UHFFFAOYSA-N CCC(=O)c1c(O)cc(cc1O)O InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3 1-(2,4,6-trihydroxyphenyl)propan-1-one 182.06 3362 CHEMBL1605835 BXGC0043702 beta-Apopicropodophyllin C22H20O7 OPGVEBTYBAOEHZ-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)C1C2=C(COC2=O)Cc2c1cc1OCOc1c2 InChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 396.12 10408428 CHEMBL330639 BXGC0043703 Domoic Acid C15H21NO6 VZFRNCSOCOPNDB-AOKDLOFSSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C=C\[C@H](C(=O)O)C)/C InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 311.14 5282253 DB02852 DOQ CHEMBL1232313 BXGC0043704 2-Acetoxy-1,8-cineole C12H20O3 XRKZFZWIYZDOQO-UHFFFAOYSA-N CC(=O)OC1CC2CCC1(C)OC2(C)C InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3 (2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-yl) acetate 212.14 175002 BXGC0043705 4,4,6b,8a,11,11,12b,14a-octamethylicosahydro-2h-3,4a-epoxypi C30H50O JVGFZGDTAYCUDA-NBSGMAPESA-N CC1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]12[C@H]3CC[C@H](O1)C2(C)C)C)C InChI=1S/C30H50O/c1-24(2)13-14-26(5)15-17-28(7)20-11-12-30-21(9-10-23(31-30)25(30,3)4)27(20,6)16-18-29(28,8)22(26)19-24/h20-23H,9-19H2,1-8H3/t20-,21-,22+,23-,26+,27+,28+,29-,30+/m0/s1 426.39 15558896 BXGC0043706 2-[(E)-Ethylidene]cyclo[Gly-D-Ala-4-(4-hydroxyphenyl)-L-Abu-D-betaAsp-L-Arg-[(2S,3S)-2-methyl-3-[(1E,3E,5S,6S)-3,5-dimethyl-6-methoxy-7-phenyl-1,3-heptadienyl]-betaAla-]-D-gammaGlu-] C52H72N10O13 VRSPDCJDWOZKSK-FDUALHMESA-N CO[C@H]([C@H](/C=C(/C=C/[C@@H]1N=C(O)[C@H](CCCNC(=N)N)N=C(O)C[C@@H](N=C(O)[C@H](CCc2ccc(cc2)O)N=C([C@H](N=C(/C(=C\C)/N=C(CC[C@@H](N=C([C@H]1C)O)C(=O)O)O)O)C)O)C(=O)O)\C)C)Cc1ccccc1 InChI=1S/C52H72N10O13/c1-7-36-47(68)56-32(5)46(67)60-39(22-18-33-16-19-35(63)20-17-33)49(70)62-41(51(73)74)28-44(65)58-38(14-11-25-55-52(53)54)48(69)59-37(31(4)45(66)61-40(50(71)72)23-24-43(64)57-36)21-15-29(2)26-30(3)42(75-6)27-34-12-9-8-10-13-34/h7-10,1 (2E,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopenta 1044.53 15837270 BXGC0043707 Calamusin I C12H18O3 QKBMWRGCXJWSPL-SRVKXCTJSA-N O=C1CC[C@]2(C(=C1)[C@@](C)(O)CC[C@@H]2O)C InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,10,14-15H,3-6H2,1-2H3/t10-,11-,12-/m0/s1 (4aS,5S,8S)-5,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one 210.13 60156151 CHEMBL2063125 BXGC0043708 2-Methyl-3-propylpyrazine C8H12N2 XAWKNALRUSOTOY-UHFFFAOYSA-N Cc1nccnc1CCC InChI=1S/C8H12N2/c1-3-4-8-7(2)9-5-6-10-8/h5-6H,3-4H2,1-2H3 2-methyl-3-propylpyrazine 136.1 85224 CHEMBL95176 BXGC0043709 Uralsaponin A C42H66O14 SJQLKQKISIAYNF-KESOWIAMSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C(=O)C=C3C2(C)CC[C@@]2(C3C[C@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H66O14/c1-37(2)25-8-11-42(7)33(22(45)16-20-21-17-39(4,36(51)52)13-12-38(21,3)14-15-41(20,42)6)40(25,5)10-9-26(37)55-35-32(30(49)28(47)24(19-44)54-35)56-34-31(50)29(48)27(46)23(18-43)53-34/h16,21,23-35,43-44,46-50H,8-15,17-19H2,1-7H3,(H,51,52)/ (2S,4aS,6bR,12aS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic 794.45 11968298 BXGC0043710 2-propylphenol C9H12O LCHYEKKJCUJAKN-UHFFFAOYSA-N CCCc1ccccc1O InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3 2-propylphenol 136.09 12570 JZ4 CHEMBL225569 BXGC0043711 n.a C51H78O20 VQJNZACNYBRWMP-DHGFJOAQSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H78O20/c1-22-32(55)34(57)37(60)43(67-22)70-40-28(21-65-23(2)52)69-42(39(62)36(40)59)66-20-27-33(56)35(58)38(61)44(68-27)71-45(63)51-16-15-49(8)24(25(51)18-46(3,4)31(54)19-51)17-26(64-10)41-48(7)13-12-30(53)47(5,6)29(48)11-14-50(41,49)9/h17,22, 1010.51 BXGC0043712 3,3'-di-O-methylellagic acid C16H10O8 KLAGYIBJNXLDTL-UHFFFAOYSA-N COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3 330.04 5488919 CHEMBL487203 BXGC0043713 pseudopalmatine C21H22NO4 CLFBXKHKECKSQM-UHFFFAOYSA-N COc1cc2CC[n+]3c(c2cc1OC)cc1c(c3)cc(c(c1)OC)OC InChI=1S/C21H22NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h7-12H,5-6H2,1-4H3/q+1 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium 352.15 644002 50328694 CHEMBL376300 BXGC0043714 n.a C41H67NO15 XVTMRUKLMXPAKO-XZDKVDJOSA-N O=CC[C@H]1C[C@H](C)[C@H](O)/C=C/C=C/C[C@@H](OC(=O)C[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@H]1O[C@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CCC)OC)OC(=O)C)C InChI=1S/C41H67NO15/c1-11-15-31(46)55-39-26(5)52-33(22-41(39,7)49)56-36-25(4)53-40(35(48)34(36)42(8)9)57-37-28(18-19-43)20-23(2)29(45)17-14-12-13-16-24(3)51-32(47)21-30(38(37)50-10)54-27(6)44/h12-14,17,19,23-26,28-30,33-40,45,48-49H,11,15-16,18,20-22H2,1- 813.45 BXGC0043715 Ardisiacrispin B C53H86O22 ZDIHSHLFPFGAGP-LLEYBADXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([ InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17- 1074.56 10441164 CHEMBL220982 BXGC0043716 bakkenolide III C15H22O4 VNFLYLCSLQITAF-OBTPXQBUSA-N O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](O)[C@@]1(C2)C(=C)COC1=O)C)C InChI=1S/C15H22O4/c1-8-4-5-10(16)11-12(17)15(7-14(8,11)3)9(2)6-19-13(15)18/h8,10-12,16-17H,2,4-7H2,1,3H3/t8-,10-,11+,12+,14+,15+/m0/s1 (2R,3R,3aR,4S,7S,7aR)-3,4-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one 266.15 10849385 BXGC0043717 Caseamembrin D C33H48O10 ZWHARZIRGKBMPI-VHLLSUOMSA-N CCCC(=O)O[C@@H]1O[C@@H]([C@]23C1=C[C@@H](OC(=O)C(CC)C)C[C@@H]3[C@@]([C@H]([C@H]([C@H]2O)OC(=O)C)C)(C)CCC(=C)C=C)OC(=O)C InChI=1S/C33H48O10/c1-10-13-26(36)42-30-24-16-23(41-29(38)19(5)12-3)17-25-32(9,15-14-18(4)11-2)20(6)27(39-21(7)34)28(37)33(24,25)31(43-30)40-22(8)35/h11,16,19-20,23,25,27-28,30-31,37H,2,4,10,12-15,17H2,1,3,5-9H3/t19?,20-,23+,25+,27+,28+,30+,31-,32-,33-/m0 [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9-diacetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate 604.32 11192734 CHEMBL510107 BXGC0043718 (5E)-9alpha,11alpha-Dihydroxy-1beta-isopropenyl-3abeta,6-dimethyl-10-methylene-1,2,3,3a,4,7,8,9,10,11,12,12aalpha-dodecahydrocyclopentacycloundecene-3-one C20H30O3 VGYSPBFRJLJZMQ-ISIDAEAFSA-N C/C/1=C\C[C@@]2(C)C(=O)C[C@@H]([C@@H]2C[C@H](C(=C)[C@H](CC1)O)O)C(=C)C InChI=1S/C20H30O3/c1-12(2)15-10-19(23)20(5)9-8-13(3)6-7-17(21)14(4)18(22)11-16(15)20/h8,15-18,21-22H,1,4,6-7,9-11H2,2-3,5H3/b13-8+/t15-,16+,17+,18-,20-/m1/s1 (1S,3aR,5E,9S,11R,12aS)-9,11-dihydroxy-3a,6-dimethyl-10-methylidene-1-prop-1-en-2-yl-2,4,7,8,9,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-one 318.22 70676028 BXGC0043719 FT-0603331 C27H44O3 GMBQZIIUCVWOCD-GDZLRJHTSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21+,22+,23+,24+,25+,26+,27-/m1/s1 416.33 131704924 BXGC0043720 Abrisapogenol F C30H48O2 UYPJXFIDKJZVOW-UHFFFAOYSA-N OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1=O)C)C)C InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-23,31H,10-18H2,1-8H3 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one 440.37 5315569 BXGC0043721 n.a C15H26O2 SOZSXJHFVBBAOY-YJNKXOJESA-N CC(C1=CC[C@@]2([C@H](C1)[C@@](C)(O)CC[C@H]2O)C)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14+,15-/m0/s1 238.19 BXGC0043722 phloyoside II C17H25ClO12 YMUFZYYUSKBPQJ-BLLOBDDWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@@H]([C@H]3O)Cl)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H25ClO12/c1-16(25)10-15(30-14-9(22)8(21)7(20)6(3-19)29-14)28-4-5(13(24)27-2)17(10,26)12(23)11(16)18/h4,6-12,14-15,19-23,25-26H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,12-,14+,15+,16-,17+/m1/s1 methyl (1S,4aR,5S,6R,7R,7aS)-6-chloro-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 456.1 101667556 BXGC0043723 araloside A C47H74O18 KQSFNXMDCOFFGW-GNDIVNLPSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-2 (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-di 926.49 10079497 CHEMBL1773982 BXGC0043724 n.a C24H20O8 OLGUEESBTWXZTH-TZIWHRDSSA-N OC[C@H]1Oc2c(O[C@@H]1c1cc(O)cc(c1)OC)c(OC)cc1c2oc2ccccc2c1=O InChI=1S/C24H20O8/c1-28-14-8-12(7-13(26)9-14)21-19(11-25)31-24-22-16(10-18(29-2)23(24)32-21)20(27)15-5-3-4-6-17(15)30-22/h3-10,19,21,25-26H,11H2,1-2H3/t19-,21-/m1/s1 436.12 BXGC0043725 pulegone C10H16O NZGWDASTMWDZIW-MRVPVSSYSA-N C[C@@H]1CCC(=C(C)C)C(=O)C1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 (5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one 152.12 442495 CHEMBL2924219 BXGC0043726 n.a C38H56O2 JMJWJHZNJFHEKP-AEJXIBOVSA-N CC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)c1ccccc1)C)C)C InChI=1S/C38H56O2/c1-25(2)26(3)14-15-27(4)29-18-20-36(8)31-17-16-30-34(5,6)32(40-33(39)28-12-10-9-11-13-28)19-21-37(30)24-38(31,37)23-22-35(29,36)7/h9-13,25,27,29-32H,3,14-24H2,1-2,4-8H3/t27-,29-,30-,31-,32+,35-,36+,37-,38+/m1/s1 544.43 BXGC0043727 n.a C29H48O OBHWNKUWFZOSIH-UEPLPWSWSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC=C1[C@@H]2CCC(C1)(C)C)C)C InChI=1S/C29H48O/c1-25(2)14-11-20-19(18-25)10-16-28(6)21(20)8-9-23-27(5)15-13-24(30)26(3,4)22(27)12-17-29(23,28)7/h10,20-24,30H,8-9,11-18H2,1-7H3/t20-,21+,22-,23+,24-,27-,28+,29+/m0/s1 412.37 BXGC0043728 Brainoside B C36H36O18 JMBPOFNUAXGRBB-PAKUIOOISA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H36O18/c37-13-22-26(43)30(47)34(54-35-31(48)29(46)27(44)23(52-35)14-49-24(42)9-6-15-4-2-1-3-5-15)36(51-22)53-33-28(45)25-20(41)11-17(38)12-21(25)50-32(33)16-7-8-18(39)19(40)10-16/h1-12,22-23,26-27,29-31,34-41,43-44,46-48H,13-14H2/b9-6+/t22-,23 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate 756.19 101504860 BXGC0043729 Zedoalactone B C15H20O5 HPNXJLIPUVXDNH-FAAHXZRKSA-N CC1=C2C[C@@H]3[C@@](C)(O)CC[C@@]3([C@](C=C2OC1=O)(C)O)O InChI=1S/C15H20O5/c1-8-9-6-11-13(2,17)4-5-15(11,19)14(3,18)7-10(9)20-12(8)16/h7,11,17-19H,4-6H2,1-3H3/t11-,13+,14-,15-/m1/s1 (5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one 280.13 15226640 CHEMBL2386514 BXGC0043730 Matteucin C17H16O5 WOGYXYDORXIAGE-ZDUSSCGKSA-N Oc1ccccc1[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-5-3-4-6-11(10)18/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1 (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one 300.1 157103 CHEMBL1802147 BXGC0043731 n.a C54H92O23 GZYPWOGIYAIIPV-DGBZONKQSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@@H]([C@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@ InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(2 1108.6 BXGC0043732 n.a C15H20O3 NJHBOGXWJIZGGR-BCSUUIJWSA-N OCC(=C)c1ccc2c(c1C)[C@H](C)C[C@H]([C@@H]2O)O InChI=1S/C15H20O3/c1-8-6-13(17)15(18)12-5-4-11(9(2)7-16)10(3)14(8)12/h4-5,8,13,15-18H,2,6-7H2,1,3H3/t8-,13-,15-/m1/s1 248.14 BXGC0043733 aconine C25H41NO9 SQMGCPHFHQGPIF-JIOYIOPFSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1 499.28 20054813 BXGC0043734 Fluorocarpamine C20H22N2O3 PPYARVBMTFPVQA-OPWCFFJISA-N COC(=O)[C@H]1C2CC3C4(N1c1ccccc1C4=O)CCN3C/C/2=C/C InChI=1S/C20H22N2O3/c1-3-12-11-21-9-8-20-16(21)10-14(12)17(19(24)25-2)22(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3-/t14?,16?,17-,20?/m1/s1 338.16 5317362 BXGC0043735 n.a C23H24O7 DEKFVIIXNSUUIC-UHFFFAOYSA-N CC(=CCc1c(O)c(C(=O)CC(O)(C)C)c2c(c1O)c(=O)c1c(o2)cccc1O)C InChI=1S/C23H24O7/c1-11(2)8-9-12-19(26)17(14(25)10-23(3,4)29)22-18(20(12)27)21(28)16-13(24)6-5-7-15(16)30-22/h5-8,24,26-27,29H,9-10H2,1-4H3 1,3,8-trihydroxy-4-(3-hydroxy-3-methylbutanoyl)-2-(3-methylbut-2-enyl)xanthen-9-one 412.15 BXGC0043736 [(1R,8aalpha,10abeta)-7alpha-Ethenyltetradecahydro-1,4aalpha,7-trimethyl-4balpha-hydroxyphenanthrene]-1alpha-methanol C20H34O2 JGNUPOAWXFVDFX-XRNRSJMDSA-N C=C[C@@]1(C)CC[C@]2([C@@H](C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)CO)O InChI=1S/C20H34O2/c1-5-17(2)11-12-20(22)15(13-17)7-8-16-18(3,14-21)9-6-10-19(16,20)4/h5,15-16,21-22H,1,6-14H2,2-4H3/t15-,16-,17+,18+,19-,20-/m1/s1 (2S,4aR,4bR,8R,8aR,10aR)-2-ethenyl-8-(hydroxymethyl)-2,4b,8-trimethyl-1,3,4,5,6,7,8a,9,10,10a-decahydrophenanthren-4a-ol 306.26 102061527 BXGC0043737 22alpha-Hydroxyerythrodiol C30H48O4 HCISIQALOMLBND-LLUAOXPXSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@@H]1O)C(=O)O)C)C InChI=1S/C30H48O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)23(32)17-25/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,27-,28+,29+,30-/m0/s1 (4S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 10576408 BXGC0043738 Isoinophynone C24H24O4 CLZBUZYFEDJSCK-DZGCQCFKSA-N C[C@H]1Oc2c(C(=O)[C@H]1C)c(O)c(c1c2C=CC(O1)(C)C)C(=C)c1ccccc1 InChI=1S/C24H24O4/c1-13-15(3)27-22-17-11-12-24(4,5)28-23(17)18(21(26)19(22)20(13)25)14(2)16-9-7-6-8-10-16/h6-13,15,26H,2H2,1,3-5H3/t13-,15+/m0/s1 (2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-6-(1-phenylethenyl)-2,3-dihydropyrano[2,3-h]chromen-4-one 376.17 5318576 BXGC0043739 n.a C30H52O26 KXHQLBMWKGRPGJ-NEJDVEAASA-N OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO[C@]4(CO)O[C@@H]([C@H]([C@@H]4O)O)CO[C@]4(CO)O[C@@H]([C@H]([C@@H]4O)O)CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H52O26/c31-1-10-15(37)20(42)21(43)26(51-10)56-30(25(47)18(40)13(4-34)54-30)9-50-29(24(46)17(39)12(3-33)53-29)8-49-28(7-36)23(45)19(41)14(55-28)5-48-27(6-35)22(44)16(38)11(2-32)52-27/h10-26,31-47H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-, 828.27 BXGC0043740 n.a C18H18O6 MRFOCZPULZWYTJ-OAHLLOKOSA-N COc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccc(c(c1)OC)OC InChI=1S/C18H18O6/c1-21-11-7-12(19)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)16(6-10)23-3/h4-8,15,19H,9H2,1-3H3/t15-/m1/s1 330.11 BXGC0043741 n.a C30H52Br2O6 HQWJZHVIHPJUEI-WBGKYLKZSA-N Br[C@@H]1CC[C@@]2([C@@H](OC1(C)C)CC[C@@]1([C@@H](O2)CC[C@@H](O1)[C@@](CC[C@@H]1OC(C)(C)[C@@H](CC[C@]1(C)O)Br)(O)C)C)C InChI=1S/C30H52Br2O6/c1-25(2)19(31)11-15-27(5,33)22(35-25)13-16-28(6,34)21-9-10-23-30(8,37-21)18-14-24-29(7,38-23)17-12-20(32)26(3,4)36-24/h19-24,33-34H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,27+,28-,29-,30-/m1/s1 666.21 BXGC0043742 polygalasaponin XXVIII C53H84O24 KVWTUWYHUKDWNS-LHJNYBJOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H InChI=1S/C53H84O24/c1-21-30(58)34(62)40(75-43-38(66)35(63)39(22(2)72-43)74-42-36(64)31(59)26(57)19-70-42)45(71-21)77-47(69)52-13-12-48(3,4)16-24(52)23-8-9-28-49(5)17-25(56)41(76-44-37(65)33(61)32(60)27(18-54)73-44)51(7,46(67)68)29(49)10-11-50(28,6)53(23,2 (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-p 1104.54 197711 BXGC0043743 Lantadene A C35H52O5 KCLIRHUTOPOHKJ-LSZVMECJSA-N C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)/C InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1 (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 552.38 6436598 CHEMBL510691 BXGC0043744 Shomaside B C27H30O15 UEFRIVIHMWFPPY-SAZVBQAKSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(cc2)O)O)C(=O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O15/c1-39-17-10-13(4-8-16(17)40-25-22(33)21(32)20(31)18(12-28)41-25)5-9-19(30)42-23(24(34)35)27(38,26(36)37)11-14-2-6-15(29)7-3-14/h2-10,18,20-23,25,28-29,31-33,38H,11-12H2,1H3,(H,34,35)(H,36,37)/b9-5+/t18-,20+,21+,22-,23-,25-,27-/m1/s1 (2R,3S)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid 594.16 46209784 CHEMBL1096590 BXGC0043745 n.a C18H19NO3 PTSRTUGDUDWNCX-SFHVURJKSA-N COc1ccc2c(c1)[C@@]13C=C(OC)C(=O)C=C3CCN1CC2 InChI=1S/C18H19NO3/c1-21-14-4-3-12-5-7-19-8-6-13-9-16(20)17(22-2)11-18(13,19)15(12)10-14/h3-4,9-11H,5-8H2,1-2H3/t18-/m0/s1 297.14 BXGC0043746 n.a C30H24O12 HFHKGXMFMWRZHD-QQYQIIRVSA-N Oc1ccc2c(c1)O[C@@]1([C@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H24O12/c31-13-2-3-14-22(8-13)41-30(12-6-19(35)26(38)20(36)7-12)29(39)24(14)25-23(42-30)10-17(33)15-9-21(37)27(40-28(15)25)11-1-4-16(32)18(34)5-11/h1-8,10,21,24,27,29,31-39H,9H2/t21-,24+,27+,29-,30-/m0/s1 576.13 BXGC0043747 (+)-5'-Demethoxyepiexcelsin C21H20O7 FHVJDYZMZCJFRZ-WZBLMQSHSA-N COc1cc(cc2c1OCO2)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 InChI=1S/C21H20O7/c1-22-17-5-12(6-18-21(17)28-10-27-18)20-14-8-23-19(13(14)7-24-20)11-2-3-15-16(4-11)26-9-25-15/h2-6,13-14,19-20H,7-10H2,1H3/t13-,14-,19-,20+/m0/s1 6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole 384.12 489947 BXGC0043748 Zapoterin C26H30O8 OZGKITZRRFNYRV-LTDGUKILSA-N O=C1C=C[C@]2(C(C(O1)(C)C)CC(=O)[C@@]1(C2[C@@H](O)CC2([C@]31O[C@@H]3C(=O)OC2c1ccoc1)C)C)C InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15?,18?,19?,20+,23-,24?,25+,26+/m0/s1 470.19 5315428 BXGC0043749 Swerilactone E C16H12O4 CVBDZCCAXNLBFQ-UHFFFAOYSA-N O=C1OCCc2c1cc1c(c2)ccc2c1CCOC2=O InChI=1S/C16H12O4/c17-15-12-2-1-9-7-10-3-5-19-16(18)14(10)8-13(9)11(12)4-6-20-15/h1-2,7-8H,3-6H2 1,2,8,9-tetrahydroisochromeno[7,6-f]isochromene-4,11-dione 268.07 46209729 BXGC0043750 n.a C33H54O10 XVRUZUGQEQHLOB-QQMVAJSHSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@H](O)C[C@@H](C4)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H54O10/c1-16(15-41-30-29(39)28(38)27(37)24(14-34)42-30)7-10-33(40)17(2)26-23(43-33)13-22-20-6-5-18-11-19(35)12-25(36)32(18,4)21(20)8-9-31(22,26)3/h5,16-17,19-30,34-40H,6-15H2,1-4H3/t16-,17-,19+,20+,21-,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,3 610.37 15719188 BXGC0043751 Rhoifolin C27H30O14 RPMNUQRUHXIGHK-URYCSNAJSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C([C@@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10?,18?,20-,21+,22-,23+,24?,25?,26-,27+/m0/s1 7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 45933935 BXGC0043752 cypellocarpin A C23H30O12 QIYRQEHCCPTEPY-VJOHEAABSA-N O[C@@H]1[C@@H](COC(=O)C2=CC[C@@H](CC2)C(O)(C)C)O[C@H]([C@@H]([C@H]1O)O)Oc1cc(cc(c1O)O)C(=O)O InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-17(26)18(27)19(28)22(35-15)34-14-8-11(20(29)30)7-13(24)16(14)25/h3,7-8,12,15,17-19,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15+,17+,18-,19+,22+/m0/s1 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid 498.17 10696653 CHEMBL486175 BXGC0043753 picroside II C23H28O13 AKNILCMFRRDTEY-LCABTXCLSA-N OC[C@H]1OC(O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22?,23-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxy-3-methoxybenzoate 512.15 45358143 BXGC0043754 n.a C20H28O8 IHWZOVIRSYMQAB-QQOUOVQHSA-N C/C=C(\C(=O)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@]([C@@H]1[C@H]2O1)(C)O)O)/C InChI=1S/C20H28O8/c1-6-8(2)16(21)26-10-7-18(4,23)20(25)13(19(5,24)14-15(20)28-14)12-11(10)9(3)17(22)27-12/h6,9-15,23-25H,7H2,1-5H3/b8-6-/t9-,10-,11+,12-,13-,14-,15+,18+,19-,20+/m0/s1 396.18 BXGC0043755 Bidensyneoside B C16H20O7 LYJPHLDIYOZDLR-RCZWDNKTSA-N OC[C@H]1O[C@@H](OCC[C@H](C#CC#CC#CC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h11-21H,8-10H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1 (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 324.12 10892676 BXGC0043756 n.a C47H71NO12 NQIYMIINGTZTOC-ZKSMOPOHSA-N OC(=O)CCC=C[C@@H]1C=C(C)C[C@@]2(O1)CC[C@@]1(O2)O[C@@H]2C[C@H](O[C@@H]2C[C@H]1C)[C@H]([C@@]1(O)CC[C@@H]([C@H](O1)C(=C)C[C@@]12C[C@@H](C)C[C@@H](O1)[C@@H]1[C@H](O2)C[C@@]2(O1)NC[C@@H](C[C@@H]2C)C)C)O InChI=1S/C47H71NO12/c1-26-17-33(10-8-9-11-39(49)50)54-43(21-26)14-15-47(60-43)32(7)19-34-35(57-47)20-37(53-34)42(51)46(52)13-12-29(4)40(59-46)30(5)23-44-22-27(2)18-36(55-44)41-38(56-44)24-45(58-41)31(6)16-28(3)25-48-45/h8,10,17,27-29,31-38,40-42,48,51-52H 841.5 BXGC0043757 Siphonodin C5H6O3 CHSMEYAHRFTDFX-UHFFFAOYSA-N OCC1=CC(=O)OC1 InChI=1S/C5H6O3/c6-2-4-1-5(7)8-3-4/h1,6H,2-3H2 3-(hydroxymethyl)-2H-furan-5-one 114.03 157706 BXGC0043758 (3S)-2,2-Dimethyl-6-methoxychroman-3beta,4beta-diol C12H16O4 WYTBEDBPRKCHGY-QWRGUYRKSA-N COc1ccc2c(c1)[C@H](O)[C@@H](C(O2)(C)C)O InChI=1S/C12H16O4/c1-12(2)11(14)10(13)8-6-7(15-3)4-5-9(8)16-12/h4-6,10-11,13-14H,1-3H3/t10-,11-/m0/s1 (3S,4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol 224.1 11310639 BXGC0043759 (2S,3R,4S,5S,6R)-2-[2-(3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol C35H60O8 HJEHQHFMJJQKNG-YZNLKJEASA-N OC[C@H]1O[C@@H](OC(C2CCC3(C2C(O)CC2C3(C)CCC3C2CCC(C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H60O8/c1-19(2)9-8-14-35(7,43-31-30(41)29(40)28(39)25(18-36)42-31)22-13-16-34(6)27(22)24(37)17-23-20-10-11-26(38)32(3,4)21(20)12-15-33(23,34)5/h9,20-31,36-41H,8,10-18H2,1-7H3/t20?,21?,22?,23?,24?,25-,26?,27?,28-,29+,30-,31+,33?,34?,35?/m1/s1 (2S,3R,4S,5S,6R)-2-[2-(3,12-dihydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 608.43 5321959 BXGC0043760 n.a C27H47N7O18 ILBIJYYHQHTSRJ-AKOXJKLKSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3[C@@H](O)[C@@H](O)[C@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H]([C@@H]([C@]1(O)C(=O)O)O)CO)O)NC InChI=1S/C27H47N7O18/c1-6-26(45,5-37)19(21(47-6)50-17-10(34-25(30)31)12(38)9(33-24(28)29)13(39)15(17)41)52-20-11(32-2)14(40)16(7(3-35)48-20)51-23-27(46,22(43)44)18(42)8(4-36)49-23/h5-21,23,32,35-36,38-42,45-46H,3-4H2,1-2H3,(H,43,44)(H4,28,29,33)(H4,30,31, 757.3 BXGC0043761 n.a C34H46O18 FFDULTAFAQRACT-WNXSZTHCSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+, 742.27 BXGC0043762 Daurisoline C37H42N2O6 BURJAQFYNVMZDV-PBBFAOSKSA-N COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)CC1N(C)CCc2c1cc(O)c(c2)OC)C InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(43-4)37(44-5)22-29(26)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(42-3)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31?/m1/s1 1-[[3-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 610.3 5316323 BXGC0043763 Lapachol 1,4-di-O-glucopyranoside C27H36O13 CSQAGHSISJPGCD-GIKBFHJQSA-N OC[C@H]1O[C@@H](Oc2c(CC=C(C)C)c(O)c(c3c2cccc3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H36O13/c1-11(2)7-8-14-17(30)25(40-27-23(36)21(34)19(32)16(10-29)38-27)13-6-4-3-5-12(13)24(14)39-26-22(35)20(33)18(31)15(9-28)37-26/h3-7,15-16,18-23,26-36H,8-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,26+,27+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol 568.22 16216283 BXGC0043764 Inflasaponin I C47H72O16 DHJJPSKLKCWPDR-SAFWBZCFSA-N CCCCOC(=O)[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C(=O)C=C3C2(C)CC[C@@]2(C3C[C@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H72O16/c1-10-11-20-59-38(55)34-30(51)31(52)35(63-39-32(53)28(49)29(50)33(61-39)37(54)58-9)40(62-34)60-27-13-14-45(6)26(42(27,2)3)12-15-47(8)36(45)25(48)21-23-24-22-44(5,41(56)57)17-16-43(24,4)18-19-46(23,47)7/h21,24,26-36,39-40,49-53H,10-20,22 (2S,4aS,6bR,12aS)-10-[(2R,3R,4S,5S,6S)-6-butoxycarbonyl-4,5-dihydroxy-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic 892.48 11968745 BXGC0043765 n.a C28H20O10 TYGDEPGAUFDWRF-SNVBAGLBSA-N C[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c(O)cc(c1c1c(O)cc(c2c1cc1oc(C)cc(=O)c1c2O)O)O InChI=1S/C28H20O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3,5-8,10,31-36H,4H2,1-2H3/t10-/m1/s1 516.11 BXGC0043766 Kaempferol-3-O-Rhamnoside C21H20O10 SOSLMHZOJATCCP-QBWVUYDZSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 5318763 CHEMBL515798 BXGC0043767 Hypopistephanine C36H36N2O6 FKHCVUFZOFEROS-MUUNZHRXSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2C(=NCCc2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C InChI=1S/C36H36N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,28,39H,11-16H2,1-4H3/t28-/m1/s1 592.26 6711179 CHEMBL1967074 BXGC0043768 Ridentin C15H20O4 KQCHEWVHXSAJIA-RNFGUGDUSA-N O[C@H]1C[C@@H](O)C(=C)CC[C@@H]2[C@@H](/C=C/1\C)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6+/t11-,12+,13-,14+/m0/s1 (3aS,7R,9S,10E,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one 264.14 5281497 BXGC0043769 R-1-ethoxy-2-propanol C5H12O2 JOLQKTGDSGKSKJ-RXMQYKEDSA-N CCOC[C@H](O)C InChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1 (2R)-1-ethoxypropan-2-ol 104.08 6999922 BXGC0043770 1,2,3,4,5,8-Hexahydronaphthalene C10H14 CCLPTDRLVDMCRP-UHFFFAOYSA-N C1CCC2=C(C1)CC=CC2 InChI=1S/C10H14/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2H,3-8H2 1,2,3,4,5,8-hexahydronaphthalene 134.11 142062 BXGC0043771 Pseurata B acetonide C23H34O5 GOYFWJSFOLAGQI-KSTWMERRSA-N O[C@H]1C[C@H]2[C@]3(C)CC[C@H](C([C@H]3C[C@@H]3[C@]42[C@@H]([C@@H]1C(=C)C4=O)OC(O3)(C)C)(C)C)O InChI=1S/C23H34O5/c1-11-17-12(24)9-14-22(6)8-7-15(25)20(2,3)13(22)10-16-23(14,18(11)26)19(17)28-21(4,5)27-16/h12-17,19,24-25H,1,7-10H2,2-6H3/t12-,13+,14-,15+,16+,17+,19+,22+,23-/m0/s1 390.24 44179177 CHEMBL564129 BXGC0043772 manool C20H34O CECREIRZLPLYDM-RAUXBKROSA-N C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1 (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol 290.26 10891602 CHEMBL561922 BXGC0043773 methylophiopogonanone A C19H18O6 BXTNNJIQILYHJB-UHFFFAOYSA-N O=C1C(COc2c1c(O)c(C)c(c2C)O)Cc1ccc2c(c1)OCO2 InChI=1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one 342.11 5319741 BXGC0043774 n.a C21H20O11 RKWHWFONKJEUEF-ZFORQUDYSA-O OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21+/m0/s1 450.12 BXGC0043775 Tetrahydroberberine C20H21NO4 VZTUIEROBZXUFA-UHFFFAOYSA-N COc1c(OC)ccc2c1CN1CCc3c(C1C2)cc1c(c3)OCO1 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 339.15 34458 50203122 CHEMBL275097 BXGC0043776 Scalarafuran C27H40O4 JRKYCNUZXAQLDW-PVRRMCBNSA-N CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@@H]4[C@]([C@H]3C[C@H]([C@@]2(c2c1coc2)C)O)(C)CCCC4(C)C InChI=1S/C27H40O4/c1-16(28)31-19-12-22-26(5)11-8-20-24(2,3)9-7-10-25(20,4)21(26)13-23(29)27(22,6)18-15-30-14-17(18)19/h14-15,19-23,29H,7-13H2,1-6H3/t19-,20-,21+,22-,23+,25-,26+,27+/m0/s1 [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate 428.29 46882346 CHEMBL1078681 BXGC0043777 3,6-Digalloylglucose C20H20O14 LRSHPKZSGRNHIX-ZHYXJZIWSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)17(16(28)20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16-,17-,20+/m1/s1 [(2R,3R,4R,5R,6S)-3,5,6-trihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 484.09 6398541 BXGC0043778 3,7-Di-O-methylducheside A C22H20O12 QXQRDKINPINYFD-SCBIHCBJSA-N COc1c(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OC)OC InChI=1S/C22H20O12/c1-28-10-4-7-12-13-8(21(27)33-18(12)16(10)29-2)5-11(17(30-3)19(13)34-20(7)26)32-22-15(25)14(24)9(23)6-31-22/h4-5,9,14-15,22-25H,6H2,1-3H3/t9-,14+,15-,22+/m1/s1 476.1 10838304 CHEMBL490314 BXGC0043779 n.a C15H24BrClO CXJOFWKRIFZNNT-DHMWGJHJSA-N O[C@@H]1CC(=C)[C@]2(C(C1)(C)C)CC[C@]([C@H](C2)Cl)(C)Br InChI=1S/C15H24BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h11-12,18H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m1/s1 334.07 BXGC0043780 n.a C41H66O10 KARICKCSCNFLNX-ZLLMYILSSA-N CC[C@H](C(=C)C)/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C41H66O10/c1-8-24(21(2)3)10-9-22(4)28-13-14-29-27-12-11-25-19-26(15-17-40(25,6)30(27)16-18-41(28,29)7)49-38-36(47)34(45)37(23(5)48-38)51-39-35(46)33(44)32(43)31(20-42)50-39/h9-11,22-24,26-39,42-47H,2,8,12-20H2,1,3-7H3/b10-9+/t22-,23-,24-,26-,27-, 718.47 BXGC0043781 n.a C16H21Cl3N2OS RCVQKFJHXSGUHH-QVDRAGQWSA-N OC(=N[C@@H](c1nccs1)C(C)C)/C=C/C=C/C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C16H21Cl3N2OS/c1-11(2)14(15-20-9-10-23-15)21-13(22)8-6-4-5-7-12(3)16(17,18)19/h4-6,8-12,14H,7H2,1-3H3,(H,21,22)/b5-4+,8-6+/t12-,14+/m0/s1 394.04 BXGC0043782 Salsaside D C31H38O15 FMNDIPCHUVLVJK-RHHHWDBBSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C InChI=1S/C31H38O15/c1-15-24(38)25(39)26(40)30(42-15)46-28-27(45-23(37)10-6-18-5-9-20(35)21(36)13-18)22(14-32)44-31(29(28)43-16(2)33)41-12-11-17-3-7-19(34)8-4-17/h3-10,13,15,22,24-32,34-36,38-40H,11-12,14H2,1-2H3/b10-6+/t15-,22+,24-,25+,26+,27+,28-,29+,30- [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 650.22 102403917 BXGC0043783 Taxusin C28H40O8 SKJSIVQEPKBFTJ-GRZNDBLZSA-N CC(=O)OC1CC[C@@]2(C(C1=C)CC1CC(C(=C([C@H](C2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20?,21?,22?,23?,25-,26?,28-/m1/s1 504.27 5321732 BXGC0043784 n.a C47H80O17 WREQJDVTFWRQRF-BSLXJBMXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-23(2)9-8-15-46(7,64-42-39(58)36(55)34(53)28(62-42)21-60-40-37(56)32(51)26(50)20-59-40)25-12-16-44(5)24(25)10-11-30-45(44,6)17-13-29-43(3,4)31(14-18-47(29,30)22-49)63-41-38(57)35(54)33(52)27(19-48)61-41/h9,24-42,48-58H,8,10-22H2,1-7H3 916.54 BXGC0043785 Dehydrojuncusol C18H16O2 IZVFYHBVHNNKGE-UHFFFAOYSA-N C=Cc1c(C)c(O)cc2c1c1ccc(c(c1cc2)C)O InChI=1S/C18H16O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4-9,19-20H,1H2,2-3H3 5-ethenyl-1,6-dimethylphenanthrene-2,7-diol 264.12 5316773 CHEMBL4060785 BXGC0043786 Inumakilactone A C18H20O8 QGIYLZDWJPBJKS-CRAPDYCYSA-N O=C1O[C@H]([C@H](O)C)[C@@]23C(=C1)[C@@]1(C)[C@@H]4O[C@@H]4[C@@H]([C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C)O InChI=1S/C18H20O8/c1-5(19)12-18-6(4-7(20)23-12)16(2)10-8(14(18)26-18)25-15(22)17(10,3)11(21)9-13(16)24-9/h4-5,8-14,19,21H,1-3H3/t5-,8+,9-,10-,11+,12-,13-,14-,16-,17-,18-/m1/s1 364.12 10361396 BXGC0043787 n.a C16H14O5 JAAWOQQDCOFLRV-NHYWBVRUSA-N COc1ccc2c(c1O)O[C@@H]1[C@H]2COc2c1ccc(c2)O InChI=1S/C16H14O5/c1-19-12-5-4-9-11-7-20-13-6-8(17)2-3-10(13)15(11)21-16(9)14(12)18/h2-6,11,15,17-18H,7H2,1H3/t11-,15-/m0/s1 286.08 BXGC0043788 Triethylphosphine C6H15P RXJKFRMDXUJTEX-UHFFFAOYSA-N CCP(CC)CC InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3 triethylphosphane 118.09 27365 3EP BXGC0043789 n.a C31H52O2 MEOZWNSKTPBYPT-JCSDLALOSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=O)C(C)C)C)C)C InChI=1S/C31H52O2/c1-20(2)25(32)12-10-21(3)22-14-18-31(8)24-11-13-26-28(4,5)27(33-9)16-17-29(26,6)23(24)15-19-30(22,31)7/h15,20-22,24,26-27H,10-14,16-19H2,1-9H3/t21-,22-,24-,26+,27+,29-,30-,31+/m1/s1 456.4 BXGC0043790 2-(2-Acetyl-3,5-Dihydroxyphenyl)Acetic Acid C10H10O5 JAHPPWGWEUVLMS-UHFFFAOYSA-N OC(=O)Cc1cc(O)cc(c1C(=O)C)O InChI=1S/C10H10O5/c1-5(11)10-6(3-9(14)15)2-7(12)4-8(10)13/h2,4,12-13H,3H2,1H3,(H,14,15) 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid 210.05 16196973 52758 CHEMBL1609014 BXGC0043791 n.a C10H16O2 IKEKCZRHLOUEEH-RBXMUDONSA-N O[C@H]1C[C@H]2[C@H]([C@@H](C1=C)C2(C)C)O InChI=1S/C10H16O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-9,11-12H,1,4H2,2-3H3/t6-,7-,8+,9+/m0/s1 168.12 130990874 BXGC0043792 8-Cinnamoylmyoporoside C24H30O10 KVVGJHLYSWKDDI-AYZKNOQRSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=CC3[C@H]2[C@@](C)(OC(=O)/C=C/c2ccccc2)C[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O10/c1-24(34-17(27)8-7-13-5-3-2-4-6-13)11-15(26)14-9-10-31-22(18(14)24)33-23-21(30)20(29)19(28)16(12-25)32-23/h2-10,14-16,18-23,25-26,28-30H,11-12H2,1H3/b8-7+/t14?,15-,16-,18-,19-,20+,21-,22+,23+,24+/m1/s1 [(1S,5R,7S,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate 478.18 101402540 BXGC0043793 5 alpha-ergostane-3 beta,5,6 beta,7 beta-tetrol C28H50O4 XMPORRMUVWJINB-AQESZVELSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)O)C InChI=1S/C28H50O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16-25,29-32H,7-15H2,1-6H3/t17-,18+,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 (3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol 450.37 133494 BXGC0043794 N,N'-diferuloylspermidine C27H35N3O6 KVWGMVKLGMSMQY-QHKWOANTSA-N NCCCN(C(=O)/C=C/c1ccc(c(c1)OC)O)CCCCN=C(/C=C/c1ccc(c(c1)OC)O)O InChI=1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-15-3-4-16-30(17-5-14-28)27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,31-32H,3-5,14-17,28H2,1-2H3,(H,29,33)/b12-8+,13-9+ (E)-N-[4-[3-aminopropyl-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 497.25 71583783 BXGC0043795 n.a C123H80O78 YOEDESQNLVCUNK-PDZZWESLSA-N O=C(c1cc(O)c(c(c1)Oc1c(O)c(O)c(c2c1C(=O)O[C@@H]1[C@@H](COC(=O)c3c2c(O)c(c(c3)O)O)O[C@H]([C@H]2[C@H]1OC(=O)c1cc(c3c(C(=O)O2)cc(O)c(c3O)O)c(c(c1O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c( InChI=1S/C123H80O78/c124-36-1-20(2-37(125)69(36)141)106(167)199-121-104-101(194-117(178)34-8-24(64(136)89(161)67(34)139)53-27(113(174)197-104)11-41(129)73(145)80(53)152)96-50(188-121)18-183-110(171)30-14-44(132)77(149)84(156)57(30)59-61(119(180)191-96)98( 2804.23 BXGC0043796 sophonorol D C22H24O8 ZXYPRXHIKNCGTA-JOCHJYFZSA-N COc1c(CC=C(C)C)c(OC)c(cc1[C@]1(O)COc2c(C1=O)c(O)cc(c2)O)O InChI=1S/C22H24O8/c1-11(2)5-6-13-19(28-3)14(9-16(25)20(13)29-4)22(27)10-30-17-8-12(23)7-15(24)18(17)21(22)26/h5,7-9,23-25,27H,6,10H2,1-4H3/t22-/m1/s1 (3S)-3,5,7-trihydroxy-3-[5-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one 416.15 44233681 CHEMBL549957 BXGC0043797 Repandusinic acid A C42H32O27 FLUSVKPFFDWGGE-AUWJEWJLSA-N OC(=O)/C=C(/C1C(OC(=C)c2c1c(O)c(c(c2)O)O)C(=O)O)\C(=O)OC1C2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC1C(C(O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C42H32O27/c1-9-11-4-17(45)27(51)30(54)22(11)25(35(65-9)37(58)59)14(7-21(48)49)41(63)67-34-20-8-64-39(61)12-5-18(46)28(52)31(55)23(12)24-13(6-19(47)29(53)32(24)56)40(62)68-36(34)33(57)42(66-20)69-38(60)10-2-15(43)26(50)16(44)3-10/h2-7,20,25,33-36, 968.11 6475760 BXGC0043798 n.a C58H92O28 ORWLRNRTZLQJMT-ZIHOAYEUSA-N OC[C@@]1(C)[C@H](O[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H](O)C[C@@]2([C@H]1CC[C@]1([C@H]2CC=C2[C@]1(C)C[C@H](O)[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O InChI=1S/C58H92O28/c1-23-39(81-46-37(70)40(29(64)19-76-46)82-50-43(72)57(75,21-60)22-78-50)41(80-24(2)61)38(71)48(79-23)83-42-33(66)28(63)18-77-49(42)86-51(74)58-14-13-52(3,4)15-26(58)25-9-10-31-53(5)16-27(62)44(84-47-36(69)34(67)35(68)45(73)85-47)54(6,20 1236.58 BXGC0043799 Cynanoside M C41H62O13 XKWWUEUBVBEWMG-DDKWFHBYSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@H](C3=O)c1ccoc1C InChI=1S/C41H62O13/c1-20-25(13-14-48-20)26-11-12-28-27(38(26)44)10-9-24-15-30(29(42)19-41(24,28)5)52-34-17-32(46-7)39(22(3)50-34)54-36-18-33(47-8)40(23(4)51-36)53-35-16-31(45-6)37(43)21(2)49-35/h9,13-14,21-23,26-37,39-40,42-43H,10-12,15-19H2,1-8H3/t21-,22 (2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahyd 762.42 24775700 BXGC0043800 Chamaejasmine C30H22O10 RNQBLQALVMHBKH-SRPPIYJJSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29+,30+/m0/s1 (2S,3R)-3-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 542.12 11353243 BXGC0043801 Morphine N-oxide solution, 100 mug/mL in methanol, ampule of 1 mL, certified reference material C17H19NO4 AMAPEXTUMXQULJ-CCWAZTPESA-N O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(=O)(CC3)C)ccc1O InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18-/m0/s1 (3S,4R,4aR,7S,7aR,12bS)-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7,9-diol 301.13 76970006 BXGC0043802 BRACHYSTAMIDE B C26H37NO3 DRMOIHOBUYFDKF-HMZUNPFJSA-N CC(CN=C(/C=C/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2)O)C InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10,12-19,22H,3-9,11,20-21H2,1-2H3,(H,27,28)/b12-10+,15-13+,16-14+ (2E,4E,14E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,14-trienamide 411.28 10047263 CHEMBL271448 BXGC0043803 n.a C23H20O7 MOMKOGNUPUNXPC-QFIPXVFZSA-N COc1cc2c(cc1OC)O[C@@H](c1c2c(=O)c2c(o1)c1C=CC(Oc1cc2)(C)C)O InChI=1S/C23H20O7/c1-23(2)8-7-11-14(30-23)6-5-12-19(24)18-13-9-16(26-3)17(27-4)10-15(13)28-22(25)21(18)29-20(11)12/h5-10,22,25H,1-4H3/t22-/m0/s1 408.12 BXGC0043804 n.a C10H16Br4 BQAKZPPEUZUAJR-KATARQTJSA-N BrC[C@@]([C@@H]1CC[C@]([C@H](C1)Br)(C)Br)(Br)C InChI=1S/C10H16Br4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1 451.8 BXGC0043805 Ecdysterone C27H44O7 NKDFYOWSKOHCCO-WRDNMVOESA-N O[C@H]1C[C@@]2(C)C(C[C@H]1O)C(=O)C=C1C2CC[C@]2([C@@]1(O)CC[C@@H]2C([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17?,19-,20+,21+,22-,24-,25-,26?,27-/m1/s1 (2S,3R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 118701161 BXGC0043806 n.a C21H28O4 MGIQTVHTDOWRQK-MTAVFLJRSA-N C=C[C@@]1(C)C(=O)C=C2[C@@]3([C@H]1O3)CC[C@]1([C@@]2(C)CC(=O)[C@H](C1(C)C)O)C InChI=1S/C21H28O4/c1-7-18(4)14(23)10-13-19(5)11-12(22)15(24)17(2,3)20(19,6)8-9-21(13)16(18)25-21/h7,10,15-16,24H,1,8-9,11H2,2-6H3/t15-,16+,18+,19+,20-,21-/m1/s1 344.2 BXGC0043807 Eremophilene C15H24 QEBNYNLSCGVZOH-GZBFAFLISA-N CC(=C)[C@@H]1CCC2=CCC[C@@H]([C@]2(C1)C)C InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m0/s1 (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 204.19 12309744 BXGC0043808 Hookerianamide E C30H48N2O3 VQXASIFGWOCOPA-VJXCIXDISA-N CC(=O)O[C@H]1C[C@@]2(C)[C@H](C[C@H]1N=C(C=C(C)C)O)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C InChI=1S/C30H48N2O3/c1-18(2)15-28(34)31-26-16-21-9-10-22-24-12-11-23(19(3)32(7)8)29(24,5)14-13-25(22)30(21,6)17-27(26)35-20(4)33/h12,15,19,21-23,25-27H,9-11,13-14,16-17H2,1-8H3,(H,31,34)/t19-,21-,22-,23+,25-,26+,27-,29+,30-/m0/s1 [(2S,3R,5S,8R,9S,10S,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate 484.37 11431683 BXGC0043809 n.a C42H60O20 JKRLDDRTCWKVQS-ZUUJVWTBSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)[C@@H](C3)O)C(=O)OCC/C(=C/CC/C(=C\OC(=O)C2=CO[C@@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)/C)/C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H60O20/c1-18(9-11-55-36(52)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40)6-5-7-19(2)15-56-37(53)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41/h6,15-17,21-22,25-35,38-41,43-51,54H,3,5 884.37 BXGC0043810 cis-3-Hexenyl phenylacetate C14H18O2 FJKFIIYSBXHBCT-UHFFFAOYSA-N CCC=CCCOC(=O)Cc1ccccc1 InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3 hex-3-enyl 2-phenylacetate 218.13 65287 BXGC0043811 ISOTRILOBINE C36H36N2O5 IGGMWDYWFSLMOW-SVBPBHIXSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4c5[C@H](C2)N(C)CCc5ccc4Oc1c(c3)OC InChI=1S/C36H36N2O5/c1-37-15-13-23-8-12-29-34-32(23)27(37)18-22-7-11-28(39-3)30(19-22)41-25-9-5-21(6-10-25)17-26-33-24(14-16-38(26)2)20-31(40-4)35(42-29)36(33)43-34/h5-12,19-20,26-27H,13-18H2,1-4H3/t26-,27-/m0/s1 576.26 44143978 79337 CHEMBL503363 BXGC0043812 Isocephaeline C28H38N2O4 DTGZHCFJNDAHEN-IAUHIMIASA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@H]1NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23-,24-/m0/s1 (1S)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol 466.28 12302705 CHEMBL486005 BXGC0043813 (+)-Alloaromadendrene C15H24 ITYNGVSTWVVPIC-PEDHHIEDSA-N C[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@@H](C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14-/m0/s1 (1aS,4aR,7S,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 21775889 BXGC0043814 Toonaciliatavarin B C32H48O7 SYXDKQWRJLIHHO-QGJRNOJXSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)C[C@H]3O)[C@H]1CO[C@H]([C@@H](C1)O)C(O)(C)C)(C)C=CC(=O)C2(C)C InChI=1S/C32H48O7/c1-17(33)39-25-14-23-28(2,3)24(36)11-12-30(23,6)26-21(35)15-31(7)19(9-10-22(31)32(25,26)8)18-13-20(34)27(38-16-18)29(4,5)37/h10-12,18-21,23,25-27,34-35,37H,9,13-16H2,1-8H3/t18-,19+,20-,21-,23+,25-,26-,27-,30+,31+,32-/m1/s1 [(5R,7R,8R,9R,10S,11R,13S,17S)-11-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 544.34 57409758 CHEMBL2035082 BXGC0043815 Myricetin 3-O-galactoside C21H20O13 FOHXFLPXBUAOJM-OPAWWROQSA-N OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21?/m1/s1 5,7-dihydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 480.09 53809877 BXGC0043816 Ethyl Fumarate C6H8O4 XLYMOEINVGRTEX-ONEGZZNKSA-N CCOC(=O)/C=C/C(=O)O InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+ (E)-4-ethoxy-4-oxobut-2-enoic acid 144.04 5358902 50342427 CHEMBL1771637 BXGC0043817 n.a C5H14NO GDPPXFUBIJJIKR-UHFFFAOYSA-N OCC[N](C)(C)C InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3 104.11 BXGC0043818 n.a C48H28O30 FESAEKUFXJFTFG-BUUUWVKPSA-N O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c(c(c(c5c(C(=O)O[C@H]1[C@@H]1OC(=O)c6cc(O)c(c(c6c6c7C(=O)O[C@H]1[C@H](O)c7c(O)c(c6O)O)O)O)cc(O)c(c5O)O)c(c(=O)o3)c42)O)O)O)O InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3- 1084.07 BXGC0043819 Meliatoosenin R C33H42O9 ASMYAKGFVUUZKR-OWNWDFMXSA-N O=CC[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)C[C@@H]([C@H]1O2)c1ccoc1)OC(=O)C)(C)C=O)O InChI=1S/C33H42O9/c1-8-17(2)30(38)41-24-14-23(37)31(5,16-35)28-27(40-19(4)36)29-33(7,22(9-11-34)32(24,28)6)25-18(3)13-21(26(25)42-29)20-10-12-39-15-20/h8,10-12,15-16,21-24,26-29,37H,9,13-14H2,1-7H3/b17-8+/t21-,22-,23-,24+,26-,27-,28+,29-,31-,32+,33-/m1/s1 582.28 56950764 BXGC0043820 n.a C20H28O5 ZDLUERJVCJYBIT-IIRAHQKESA-N OC[C@@]12CCC[C@]([C@H]1C[C@H]([C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)O)(C)C=O InChI=1S/C20H28O5/c1-11-12-4-5-13-19(10-22)7-3-6-18(2,9-21)14(19)8-15(23)20(13,16(11)24)17(12)25/h9,12-15,17,22-23,25H,1,3-8,10H2,2H3/t12-,13-,14+,15+,17+,18+,19+,20-/m0/s1 348.19 BXGC0043821 Dotriacontyl perfluorobutyrate C36H65F7O2 HDYLMIWYXVQKDS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F InChI=1S/C36H65F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-45-33(44)34(37,38)35(39,40)36(41,42)43/h2-32H2,1H3 dotriacontyl 2,2,3,3,4,4,4-heptafluorobutanoate 662.49 91692956 BXGC0043822 Humuladienone C15H22O ZZYRTNAABNHZCH-UDKPHDTFSA-N C/C/1=C/CC(C)(C)/C=C/CC(=C)C(=O)CC1 InChI=1S/C15H22O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10H,2,6-8,11H2,1,3-4H3/b10-5+,12-9- (4E,8Z)-6,6,9-trimethyl-2-methylidenecycloundeca-4,8-dien-1-one 218.17 5318099 BXGC0043823 isohyperoside C21H20O12 OPJZLUXFQFQYAI-KHPGOBPMSA-N OC[C@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)O InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19+,21+/m1/s1 3-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 464.1 5748375 BXGC0043824 Zeatin C10H13N5O UZKQTCBAMSWPJD-FRYXPXEPSA-N c1([3H])nc(NC/C=C(/CO)\C)c2c([nH]1)ncn2 InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/i6T (E)-2-methyl-4-[(2-tritio-7H-purin-6-yl)amino]but-2-en-1-ol 219.11 10585075 BXGC0043825 (S)-trans-N-Feruloyloctopamine C18H19NO5 VJSCHQMOTSXAKB-UOWSJYKBSA-N COc1cc(/C=C/C(=NC[C@H](c2ccc(cc2)O)O)O)ccc1O InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+/t16-/m1/s1 (E)-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 329.13 10042201 50065388 CHEMBL465182 BXGC0043826 Spatheliachromene C15H14O4 NINCUTFERJHHFB-UHFFFAOYSA-N Cc1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C InChI=1S/C15H14O4/c1-8-6-10(16)13-12(18-8)7-11-9(14(13)17)4-5-15(2,3)19-11/h4-7,17H,1-3H3 5-hydroxy-2,2,8-trimethylpyrano[3,2-g]chromen-6-one 258.09 13166810 BXGC0043827 Cedar acid C9H10O5 JMSVCTWVEWCHDZ-UHFFFAOYSA-M COc1cc(cc(c1[O-])OC)C(=O)O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1 4-carboxy-2,6-dimethoxyphenolate 197.04 54694262 BXGC0043828 salasol A C28H36O10 PBYYDTQGTBZJGB-OKPVOZINSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)O)C)OC(=O)C InChI=1S/C28H36O10/c1-15-12-21(32)24(36-18(4)31)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-23(35-17(3)30)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1 532.23 11092680 CHEMBL489050 BXGC0043829 cyclobuxine C25H42N2O BSNZFQANPMIOIU-WZBMPAQFSA-N CN[C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2=C)NC)C)C InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1 386.33 260437 BXGC0043830 [(2R,3R,4S,5R,6S)-3,4,5-Triacetyloxy-6-[5-Acetyloxy-2-(3,4-Diacetyloxyphenyl)-4-Oxochromen-7-Yl]Oxyoxan-2-Yl]Methyl Acetate C35H34O18 JDAPIOVVXOAJOM-VSSHJLDSSA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)C)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3/t30-,32-,33+,34-,35-/m1/s1 [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate 742.17 16396576 CHEMBL450297 BXGC0043831 Pseudolarolide C C31H48O6 YBQWVVDWBNHYPN-SBKBIPNSSA-N COC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(O)(C)C)(C)C[C@@H]1[C@@H]2[C@H](C)C[C@]2(O1)OC(=O)[C@@H](C2)C)C InChI=1S/C31H48O6/c1-18-14-31(15-19(2)25(33)37-31)36-20-16-28(6)22-9-8-21(26(3,4)34)29(11-10-23(32)35-7)17-30(22,29)13-12-27(28,5)24(18)20/h18-22,24,34H,8-17H2,1-7H3/t18-,19-,20-,21+,22+,24+,27-,28+,29-,30+,31+/m1/s1 516.35 21592338 CHEMBL505034 BXGC0043832 1-Bromotriacontane C30H61Br SFVIZKWTUKBDIY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCBr InChI=1S/C30H61Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h2-30H2,1H3 1-bromotriacontane 500.4 521082 BXGC0043833 n.a C21H18O13 OHQGSYHASOKDCF-BHWDSYMASA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C21H18O13/c22-6-3-9(24)13-10(25)5-11(32-12(13)4-6)7-1-2-8(23)14(26)18(7)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-5,15-17,19,21-24,26-29H,(H,30,31)/t15-,16-,17+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 478.07 11798847 BXGC0043834 (S)-2-((2S,3S)-4-(3-((R)-1-Carboxy-2-(3,4-Dihydroxyphenyl)Ethoxy)-3-Oxoprop-1-Enyl)-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyloxy)-3-(3,4-Dihydroxyphenyl)Propanoic Acid C36H30O16 SNKFFCBZYFGCQN-ZQDRKSDISA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31 (2R)-2-[(E)-3-[(2S,3S)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 13991587 CHEMBL2261308 BXGC0043835 Chamanetin C22H18O5 SDGMASFMCKFHSI-UHFFFAOYSA-N Oc1cc(O)c2c(c1Cc1ccccc1O)OC(CC2=O)c1ccccc1 InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-18(25)21-19(26)12-20(27-22(15)21)13-6-2-1-3-7-13/h1-9,11,20,23-25H,10,12H2 5,7-dihydroxy-8-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 362.12 21721821 BXGC0043836 2beta-(3-Oxobutyl)-3alpha-methyl-6beta-(1-hydroxy-1-methylethyl)cyclohexan-1-one C14H24O3 GQKQHNINKXEAMZ-ADEWGFFLSA-N CC(=O)CC[C@H]1[C@H](C)CC[C@H](C1=O)C(O)(C)C InChI=1S/C14H24O3/c1-9-5-8-12(14(3,4)17)13(16)11(9)7-6-10(2)15/h9,11-12,17H,5-8H2,1-4H3/t9-,11+,12-/m1/s1 (2S,3R,6S)-6-(2-hydroxypropan-2-yl)-3-methyl-2-(3-oxobutyl)cyclohexan-1-one 240.17 15432583 BXGC0043837 n.a C48H78O19 WYQVAPGDARQUBT-XBCCZEPJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 958.51 BXGC0043838 pinobanksin C15H12O5 SUYJZKRQHBQNCA-LSDHHAIUSA-N Oc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one 272.07 73202 50304071 CHEMBL608410 BXGC0043839 n.a C26H34O11 OEHCOEOVBILETL-POLYKQFVSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)[C@H](C=C2C)O InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h6-7,12-14,16-21,27,29-31H,8-9H2,1-5H3/t12-,13-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 522.21 BXGC0043840 lobetyolin C20H28O8 MMMUDYVKKPDZHS-FWTOVJONSA-N OCCC/C=C/C(C(C#CC#C/C=C/C)O)OC1OC(CO)C(C(C1O)O)O InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+ 2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 396.18 6369123 BXGC0043841 Ganoderone A C30H46O3 SDAWCNCFVWQZDP-GOUGDUPLSA-N OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)/C InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1 (5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione 454.34 11705156 98H 50104767 CHEMBL457601 BXGC0043842 Labdanic Acid Methyl Ester C21H38O3 GOECIRGMYVJNBS-CFPPRVJZSA-N COC(=O)C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C21H38O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h15-17,23H,7-14H2,1-6H3/t15-,16-,17+,20-,21+/m0/s1 methyl (3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate 338.28 7057547 CHEMBL1171377 BXGC0043843 voacamine C43H52N4O5 VCMIRXRRQJNZJT-DFGFQBNESA-N COC(=O)C1[C@@H]2C[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3[C@@H]4[C@]5(C[C@H](C[C@@H]4CC)C3)C(=O)OC)c3c(C[C@@H]1N(C/C/2=C\C)C)c1ccccc1[nH]3 InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1 704.39 54601825 BXGC0043844 Trichothecinol A C19H24O6 RVOJMELIZZNGBE-DUGZWPNFSA-N C/C=C\C(=O)O[C@@H]1[C@@H](O)[C@@H]2[C@]3([C@@]1(C)[C@@]1(C)CC(=O)C(=C[C@H]1O2)C)CO3 InChI=1S/C19H24O6/c1-5-6-13(21)25-15-14(22)16-19(9-23-19)18(15,4)17(3)8-11(20)10(2)7-12(17)24-16/h5-7,12,14-16,22H,8-9H2,1-4H3/b6-5-/t12-,14-,15-,16-,17+,18-,19+/m1/s1 348.16 10472929 CHEMBL519098 BXGC0043845 n.a C7H8N2O RHPIFAMEPPCHGX-AATRIKPKSA-N NN/C=C/1\C=CC=CC1=O InChI=1S/C7H8N2O/c8-9-5-6-3-1-2-4-7(6)10/h1-5,9H,8H2/b6-5+ (6E)-6-(hydrazinylmethylidene)cyclohexa-2,4-dien-1-one 136.06 BXGC0043846 Quercetin 4'-O-galactoside C21H20O12 OIUBYZLTFSLSBY-HMFCTUEFSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19-,21-/m1/s1 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 464.1 91363802 BXGC0043847 3,5-dihydroxy-4-methoxybibenzyl C15H16O3 UXZPELIPQAUZMK-UHFFFAOYSA-N COc1c(O)cc(cc1O)CCc1ccccc1 InChI=1S/C15H16O3/c1-18-15-13(16)9-12(10-14(15)17)8-7-11-5-3-2-4-6-11/h2-6,9-10,16-17H,7-8H2,1H3 2-methoxy-5-(2-phenylethyl)benzene-1,3-diol 244.11 44572212 246488 CHEMBL474797 BXGC0043848 1-[2-Hydroxy-4-(Hydroxymethyl)Phenyl]Ethanone C9H10O3 CEKCNQSWPNISHG-UHFFFAOYSA-N OCc1ccc(c(c1)O)C(=O)C InChI=1S/C9H10O3/c1-6(11)8-3-2-7(5-10)4-9(8)12/h2-4,10,12H,5H2,1H3 1-[2-hydroxy-4-(hydroxymethyl)phenyl]ethanone 166.06 56663527 CHEMBL1795999 BXGC0043849 Acetyldigitoxins C43H66O14 HPMZBILYSWLILX-UMDUKNJSSA-N CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1 [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methylo 806.45 5284512 DB00511 CHEMBL3545057 BXGC0043850 3alpha-Methoxy-3beta-deshydroxy-iso-seco-tanapartholide C16H20O5 YMBVLYVGHGDKHO-LNSITVRQSA-N CO[C@@H]1CC(=O)C(=C1C)[C@H]1OC(=O)C(=C)[C@@H]1CCC(=O)C InChI=1S/C16H20O5/c1-8(17)5-6-11-9(2)16(19)21-15(11)14-10(3)13(20-4)7-12(14)18/h11,13,15H,2,5-7H2,1,3-4H3/t11-,13+,15-/m0/s1 (4S,5S)-5-[(3R)-3-methoxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one 292.13 101609003 BXGC0043851 dalspinosin C18H16O7 MZERYTHMEZCPQG-UHFFFAOYSA-N COc1cc(ccc1OC)c1coc2c(c1=O)c(O)c(c(c2)O)OC InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)10-8-25-14-7-11(19)18(24-3)17(21)15(14)16(10)20/h4-8,19,21H,1-3H3 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one 344.09 14185735 BXGC0043852 SOLANIGROSIDE F C56H92O28 NHXQDKBXCHZJKL-FNNZHAAJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)OC[C@@H](C[C@@H]3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C56H92O28/c1-20-11-33(80-51-43(70)39(66)36(63)29(14-57)76-51)56(74-18-20)21(2)34-28(84-56)13-26-24-6-5-22-12-23(7-9-54(22,3)25(24)8-10-55(26,34)4)75-50-45(72)41(68)46(32(17-60)79-50)81-53-48(83-52-44(71)40(67)37(64)30(15-58)77-52)47(38(65)31(16-5 1212.58 16083122 CHEMBL526905 BXGC0043853 n.a C14H26O8 ZVHXRQYGDOHSKK-RLAOKRIZSA-N OC[C@H]1O[C@@H](OCC[C@]2(O)CC[C@H](CC2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H26O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h8-13,15-20H,1-7H2/t8-,9-,10-,11+,12-,13-,14+/m1/s1 322.16 BXGC0043854 Propoxur C11H15NO3 ISRUGXGCCGIOQO-UHFFFAOYSA-N CN=C(Oc1ccccc1OC(C)C)O InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) (2-propan-2-yloxyphenyl) N-methylcarbamate 209.11 4944 50064617 CHEMBL446060 BXGC0043855 Lantanolic acid C30H46O4 UFVGYQQCHANGSN-ZTDSIJLQSA-N OC(=O)[C@]12CC[C@@]3(C(=CCC4[C@@]3(C)CCC3[C@@]54CC[C@](C3(C)C)(OC5)O)C2CC(CC1)(C)C)C InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h7,20-22,33H,8-18H2,1-6H3,(H,31,32)/t20?,21?,22?,26-,27-,28+,29-,30-/m1/s1 470.34 10073457 BXGC0043856 Gambogellic Acid C38H44O8 NVYMXCXFPJLTOZ-KEUVWPIWSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1O[C@]1(C)CCC(C2C1)C(=C)C)O)C InChI=1S/C38H44O8/c1-18(2)9-10-23-31-27(24-17-36(8,44-31)13-12-22(24)19(3)4)30(40)28-29(39)25-15-21-16-26-35(6,7)46-37(33(21)41,14-11-20(5)34(42)43)38(25,26)45-32(23)28/h9,11,15,21-22,24,26,40H,3,10,12-14,16-17H2,1-2,4-8H3,(H,42,43)/b20-11-/t21-,22?,24?,2 628.3 52945437 CHEMBL1241412 BXGC0043857 2-hydroxychrysophanol C15H10O5 CQNVSNFEXPKHGW-UHFFFAOYSA-N Oc1cccc2c1C(=O)c1c(C2=O)cc(c(c1O)O)C InChI=1S/C15H10O5/c1-6-5-8-11(15(20)12(6)17)14(19)10-7(13(8)18)3-2-4-9(10)16/h2-5,16-17,20H,1H3 1,2,8-trihydroxy-3-methylanthracene-9,10-dione 270.05 442759 CHEMBL190245 BXGC0043858 Sid14730841 C13H15NO2S GRKFQNCLGKIJKV-UHFFFAOYSA-N S=C(c1ccc2c(c1)OCO2)N1CCCCC1 InChI=1S/C13H15NO2S/c17-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)16-9-15-11/h4-5,8H,1-3,6-7,9H2 1,3-benzodioxol-5-yl(piperidin-1-yl)methanethione 249.08 347809 50401987 CHEMBL1492484 BXGC0043859 (+)-Arjungenin C30H48O6 FMOKGWVKQWYMSI-TZJBFCNJSA-N OC[C@]12C[C@@H](O)[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)(C)CO)O InChI=1S/C30H48O6/c1-25(2)10-12-29(24(35)36)13-11-27(4)18(19(29)14-25)6-7-22-28(27,5)9-8-21-26(3,16-31)23(34)20(33)15-30(21,22)17-32/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)/t19-,20+,21-,22-,23-,26?,27+,28+,29-,30+/m0/s1 (4aS,6aS,6aS,6bR,8aR,10R,11R,12aS,14bS)-10,11-dihydroxy-9,12a-bis(hydroxymethyl)-2,2,6a,6b,9-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 92043473 BXGC0043860 oxofangchirine C37H34N2O7 INUHRHLZFLIFNB-UHFFFAOYSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)ccnc4C(=O)c1ccc(Oc4cc(CC3N(CC2)C)ccc4OC)cc1 InChI=1S/C37H34N2O7/c1-39-15-13-24-19-32(43-4)36(44-5)37-33(24)27(39)16-21-6-11-28(41-2)30(17-21)45-25-9-7-22(8-10-25)35(40)34-26-20-31(46-37)29(42-3)18-23(26)12-14-38-34/h6-12,14,17-20,27H,13,15-16H2,1-5H3 618.24 128108 BXGC0043861 Clerodendrin A C31H42O12 NXKWGKNTUFLKGN-WSWVOMASSA-N CCC(C(=O)O[C@H]1C(O)C[C@H]2C(C31CO3)(COC(=O)C)C(OC(=O)C)C=C([C@]2(C)C1O[C@H]2[C@@H](C1)C=CO2)C)(OC(=O)C)C InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21?,22-,23?,24?,25+,26+,28?,29+,30?,31?/m1/s1 [(2S,4aR,5R)-5-[(3aS,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylbutanoate 606.27 5315968 BXGC0043862 n.a C42H72O15 HZZVRUUHWNQCNI-VJDBAZDTSA-N OO[C@@H](C(=C)C)CC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H72O15/c1-19(2)24(57-52)11-15-42(9,56-37-34(50)32(48)30(46)25(55-37)18-53-36-33(49)31(47)29(45)20(3)54-36)21-10-13-41(8)28(21)22(43)16-27-39(6)17-23(44)35(51)38(4,5)26(39)12-14-40(27,41)7/h20-37,43-52H,1,10-18H2,2-9H3/t20-,21-,22+,23+,24+,25+, 816.49 BXGC0043863 2,4,6-trihydroxychalcone C15H12O4 JEPSZTLDPWGHPQ-VOTSOKGWSA-N Oc1cc(O)c(c(c1)O)/C=C/C(=O)c1ccccc1 InChI=1S/C15H12O4/c16-11-8-14(18)12(15(19)9-11)6-7-13(17)10-4-2-1-3-5-10/h1-9,16,18-19H/b7-6+ (E)-1-phenyl-3-(2,4,6-trihydroxyphenyl)prop-2-en-1-one 256.07 14440596 BXGC0043864 ganodermenonol C30H46O2 QWFPQDGDUOGOJF-SPFFTVLFSA-N OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)/C InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25,31H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,28-,29-,30+/m1/s1 (5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 438.35 13934284 CHEMBL463773 BXGC0043865 n.a C22H34O5 WYOXTCVCVJIEPG-KIJXVVKCSA-N OCC[C@H](CC[C@@]1(C)[C@H](COC(=O)C)C[C@H]2[C@@]3([C@@H]1CCC=C3C(=O)O2)C)C InChI=1S/C22H34O5/c1-14(9-11-23)8-10-21(3)16(13-26-15(2)24)12-19-22(4)17(20(25)27-19)6-5-7-18(21)22/h6,14,16,18-19,23H,5,7-13H2,1-4H3/t14-,16-,18+,19-,21-,22-/m0/s1 378.24 BXGC0043866 n.a C17H18O6 GWQHMWOOQLVRLG-JGAAPJFWSA-N O=C(c1ccccc1)OC[C@@]12[C@H]3O[C@]4([C@@H]1C[C@]2(O)[C@@](O3)(C4)C)O InChI=1S/C17H18O6/c1-14-8-16(19)11-7-17(14,20)15(11,13(22-14)23-16)9-21-12(18)10-5-3-2-4-6-10/h2-6,11,13,19-20H,7-9H2,1H3/t11-,13-,14+,15+,16-,17+/m1/s1 318.11 11973336 BXGC0043867 schirubridilactone C C29H36O11 KWZAQNBIRDZLHQ-AIIWDFQCSA-N OC[C@]1(C)O[C@H]2[C@@]3([C@H]1CC[C@@]1([C@@]4(C3)CC[C@]3([C@H]5[C@@](C1=O)(O4)O[C@]1([C@H]5[C@@H](C3=O)C)OC(=O)[C@H](C1)C)C)O)OC(=O)C2 InChI=1S/C29H36O11/c1-13-10-28(38-21(13)33)18-14(2)20(32)23(3)7-8-25-11-26-15(24(4,12-30)36-16(26)9-17(31)37-26)5-6-27(25,35)22(34)29(39-25,40-28)19(18)23/h13-16,18-19,30,35H,5-12H2,1-4H3/t13-,14-,15-,16+,18-,19-,23-,24-,25-,26+,27+,28+,29+/m0/s1 560.23 46186628 CHEMBL1076666 BXGC0043868 (+)-.beta.-Himachalene oxide C15H24O FDCRKPAGAMPEAD-UHFFFAOYSA-N CC1=CC2C3(CC1)OC3(C)CCCC2(C)C InChI=1S/C15H24O/c1-11-6-9-15-12(10-11)13(2,3)7-5-8-14(15,4)16-15/h10,12H,5-9H2,1-4H3 220.18 78409657 BXGC0043869 n.a C27H30O18 HUHZBMAVCTZCMX-HRYPUBINSA-N OC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3cc(O)c(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)41-6-14-18(35)21(38)23(40)27(44-14)45-25-19(36)15-9(30)3-8(29)4-12(15)42-24(25)7-1-10(31)16(33)11(32)2-7/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13-,14+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 642.14 BXGC0043870 stryspinoside C21H28O12 IKHUTBGZCJCCQG-SAAHHQEESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H]2OC=C([C@@H](C2)C3)C(=O)OC)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O12/c1-28-18(26)10-6-30-12-4-8(10)3-9-11(19(27)29-2)7-31-20(14(9)12)33-21-17(25)16(24)15(23)13(5-22)32-21/h6-9,12-17,20-25H,3-5H2,1-2H3/t8-,9-,12-,13-,14+,15-,16+,17-,20+,21+/m1/s1 472.16 76331806 CHEMBL3092672 BXGC0043871 ISOVOUACAPENOL D C27H30O4 IEHCQOHUOBIHHN-XSBVVTFOSA-N O=C(c1ccccc1)O[C@@H]1Cc2c(C)c3ccoc3cc2[C@@]2([C@]1(O)C(C)(C)CCC2)C InChI=1S/C27H30O4/c1-17-19-11-14-30-22(19)16-21-20(17)15-23(31-24(28)18-9-6-5-7-10-18)27(29)25(2,3)12-8-13-26(21,27)4/h5-7,9-11,14,16,23,29H,8,12-13,15H2,1-4H3/t23-,26-,27-/m1/s1 [(4aR,5R,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate 418.21 10905866 CHEMBL491793 BXGC0043872 Celaphanol A C17H20O4 MLGLJFWISHCOAE-QGZVFWFLSA-N OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(O)c(c2)O)C InChI=1S/C17H20O4/c1-16(2)5-4-6-17(3)10-8-12(19)11(18)7-9(10)13(20)14(21)15(16)17/h7-8,18-19,21H,4-6H2,1-3H3/t17-/m1/s1 (4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one 288.14 10016968 CHEMBL512226 BXGC0043873 Threo-Guaiacylglycerol-8-O-4'-Coniferyl Alcohol Ether C20H24O7 FYEZJIXULOZDRT-FMEUAVTJSA-N OC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m1/s1 (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol 376.15 14274761 CHEMBL1689262 BXGC0043874 n.a C20H26O5 FEVYLFPXBKQRPU-DBFNXHSOSA-N CC=C(C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@H]2[C@@]1(C)[C@@H](C)CC[C@@H]2O)C InChI=1S/C20H26O5/c1-6-10(2)19(23)25-18-14-11(3)9-24-17(14)16(22)15-13(21)8-7-12(4)20(15,18)5/h6,9,12-13,15,18,21H,7-8H2,1-5H3/t12-,13-,15-,18+,20+/m0/s1 346.18 BXGC0043875 Karanjin C18H12O4 LKPQNZRGGNOPPU-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc1c2cco1)c1ccccc1 InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 3-methoxy-2-phenylfuro[2,3-h]chromen-4-one 292.07 100633 CHEMBL208484 BXGC0043876 5-Methoxy-2-Phenylchromen-4-One C16H12O3 XRQSPUXANRGDAV-UHFFFAOYSA-N COc1cccc2c1c(=O)cc(o2)c1ccccc1 InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 5-methoxy-2-phenylchromen-4-one 252.08 94525 50296862 CHEMBL16685 BXGC0043877 14-Benzolynudicaulidine C31H43NO7 LDZDUGYTLKWPEI-FTQMYMCWSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(C)CC[C@@H]3OC)OC(=O)c1ccccc1 InChI=1S/C31H43NO7/c1-6-32-16-28(2)13-12-21(37-4)30-19-14-18-20(36-3)15-29(34,31(35,27(30)32)25(38-5)24(28)30)22(19)23(18)39-26(33)17-10-8-7-9-11-17/h7-11,18-25,27,34-35H,6,12-16H2,1-5H3/t18-,19-,20+,21+,22-,23+,24-,25+,27+,28+,29-,30+,31-/m1/s1 541.3 101713465 BXGC0043878 peoniflorin C23H28O11 YKRGDOXKVOZESV-HHPKXNTQSA-N OC[C@H]1O[C@@H](O[C@@]23CC4[C@@]3(COC(=O)c3ccccc3)C3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13?,14-,15+,16-,18+,19?,20+,21+,22-,23+/m1/s1 480.16 118701402 BXGC0043879 n.a C21H20O11 RZVSUTLUIRQMTJ-OACYRQNASA-O OC[C@H]1O[C@@H](Oc2c([o+]c3c(c2O)ccc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-14-16(27)17(28)18(29)21(31-14)32-20-15(26)10-3-2-9(23)6-13(10)30-19(20)8-1-4-11(24)12(25)5-8/h1-6,14,16-18,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t14-,16-,17+,18-,21+/m1/s1 450.12 BXGC0043880 n.a C22H17NO6 MLIRCDHFNFQJJZ-OAHLLOKOSA-N OC(=O)C[C@@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C22H17NO6/c1-23-15(8-19(24)25)20-12(4-5-16-22(20)29-10-26-16)13-3-2-11-6-17-18(28-9-27-17)7-14(11)21(13)23/h2-7,15H,8-10H2,1H3,(H,24,25)/t15-/m1/s1 391.11 BXGC0043881 3alpha,21beta,22alpha-Trihydroxyoleana-11,13(18)-diene-28-oic acid C30H46O5 MYGUWXUCQPPVCP-NURVQDQSSA-N O[C@H]1[C@H](O)[C@@]2(CC[C@@]3(C(=C2CC1(C)C)C=C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)O InChI=1S/C30H46O5/c1-25(2)16-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,7)28(17,6)14-15-30(18,24(34)35)23(33)22(25)32/h8-9,19-23,31-33H,10-16H2,1-7H3,(H,34,35)/t19-,20+,21+,22-,23-,27-,28+,29+,30-/m0/s1 (3R,4R,4aS,6aR,6aS,6bR,8aR,10R,12aS)-3,4,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid 486.33 16112781 BXGC0043882 24-Acetoxyisodahurinol 3-O-xylopyranoside C37H58O10 LCIQFCBYTOZSAR-BJSURHQRSA-N CC(=O)O[C@H](C(O)(C)C)[C@H]1C[C@@H](C)[C@H]2[C@@H](O1)C(=O)[C@@]1([C@]2(C)CC[C@@]23[C@H]1CC[C@@H]1[C@]3(C2)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C37H58O10/c1-18-15-21(30(33(5,6)43)45-19(2)38)46-28-25(18)34(7)13-14-37-17-36(37)12-11-24(47-31-27(41)26(40)20(39)16-44-31)32(3,4)22(36)9-10-23(37)35(34,8)29(28)42/h18,20-28,30-31,39-41,43H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28-,30 662.4 21606550 BXGC0043883 n.a C26H28O15 PRCYFAMHBNGPCG-ZYAFLGLPSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc(c(c1)O)C(=O)C(=O)c1ccc2c(c1)OCO2 InChI=1S/C26H28O15/c27-13-6-11(2-3-12(13)19(30)18(29)10-1-4-15-16(5-10)39-9-38-15)40-26-24(35)22(33)21(32)17(41-26)8-37-25-23(34)20(31)14(28)7-36-25/h1-6,14,17,20-28,31-35H,7-9H2/t14-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 580.14 BXGC0043884 3-Ethyl-o-xylene C10H14 QUBBAXISAHIDNM-UHFFFAOYSA-N CCc1cccc(c1C)C InChI=1S/C10H14/c1-4-10-7-5-6-8(2)9(10)3/h5-7H,4H2,1-3H3 1-ethyl-2,3-dimethylbenzene 134.11 13621 BXGC0043885 Myricananin B C24H30O6 LGOUSRFEXBDUON-PMACEKPBSA-N COc1c(O)c2CCCC[C@H]3[C@H](Cc4cc(c(c1OC)c2)c(O)cc4)OC(O3)(C)C InChI=1S/C24H30O6/c1-24(2)29-19-8-6-5-7-15-13-17(22(27-3)23(28-4)21(15)26)16-11-14(9-10-18(16)25)12-20(19)30-24/h9-11,13,19-20,25-26H,5-8,12H2,1-4H3/t19-,20-/m0/s1 414.2 44579910 CHEMBL523109 BXGC0043886 Macaflavanone A C30H36O6 ZKXNHDOOHYNYTO-AVQBUJNVSA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CCC(O1)(C)C)/CCC=C(C)C InChI=1S/C30H36O6/c1-17(2)7-6-8-18(3)9-10-20-19(11-12-22(31)28(20)33)24-15-23(32)27-26(35-24)16-25-21(29(27)34)13-14-30(4,5)36-25/h7,9,11-12,16,24,31,33-34H,6,8,10,13-15H2,1-5H3/b18-9+/t24-/m0/s1 (8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5-hydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one 492.25 25159226 CHEMBL575211 BXGC0043887 n.a C37H44O10 WDTQMUHLTIKXFS-LJGQCVBUSA-N CCCC=CC=C/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@]23O[C@]4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C[C@H](C1=O)C)O)O)CO)O4)c1ccccc1 InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-18,22-23,25,27,29-32,38,41-42H,2,6-7,19-20H2,1,3-5H3/b9-8?,11-10?,18-15+/t22-,2 648.29 BXGC0043888 Platycoside G2 C59H96O30 SJUFVFJAFXYEON-SFSVOCKDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O[C@H]4[C@@H](O)C[C@]5([C@H](C4(CO)CO)CC[C@@]4([C@@H]5CC=C5[C@@]4(C)C[C@H]([C@@]4([C@H]5CC(C)(C)CC4)C(=O)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H] InChI=1S/C59H96O30/c1-22-33(66)38(71)44(77)50(83-22)87-46-34(67)26(64)17-80-52(46)89-53(79)59-12-11-54(2,3)13-24(59)23-7-8-30-55(4)14-25(63)47(58(20-61,21-62)31(55)9-10-56(30,5)57(23,6)15-32(59)65)88-51-45(78)41(74)37(70)29(86-51)19-82-49-43(76)40(73)36(6 [(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4 1284.6 102217526 BXGC0043889 (E)-1-(4-Hydroxy-3-Methoxyphenyl)Non-4-En-3-One C16H22O3 NJMQENFOGOPOEK-VOTSOKGWSA-N CCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O InChI=1S/C16H22O3/c1-3-4-5-6-7-14(17)10-8-13-9-11-15(18)16(12-13)19-2/h6-7,9,11-12,18H,3-5,8,10H2,1-2H3/b7-6+ (E)-1-(4-hydroxy-3-methoxyphenyl)non-4-en-3-one 262.16 11959088 CHEMBL24475 BXGC0043890 3beta-(beta-D-Glucopyranosyloxy)-12alpha,16beta-dihydroxy-5alpha-cycloartane-24-one C36H60O9 AGMJUPUULBHOMX-ISCWGGDJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)C[C@H](O)[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O9/c1-18(2)20(38)9-8-19(3)27-21(39)14-33(6)24-11-10-23-32(4,5)26(45-31-30(43)29(42)28(41)22(16-37)44-31)12-13-35(23)17-36(24,35)15-25(40)34(27,33)7/h18-19,21-31,37,39-43H,8-17H2,1-7H3/t19-,21+,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,33+,34- 636.42 46848676 CHEMBL1163555 BXGC0043891 daphnin C15H16O9 HOIXTKAYCMNVMY-PVOAASPHSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1 8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 340.08 439499 CHEMBL1879316 BXGC0043892 E181 C48H32O32 AFGJEKPFFJLISF-XXZGJZCYSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1C1C(=CC(=O)C(C1(O5)O)(O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)47(70,71)48(72)26(13)25-11(44(68)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)12-6-20(74-35-14(40(63)64)5-18(52)29(57)34(35)62)31(59)33(61)24(12)23-10(43(67)77- 1120.09 46905123 CHEMBL1159467 BXGC0043893 2,7-Dihydroxy-4-Isopropyl-6-Methyl-1-Naphthaldehyde C15H16O3 GBYIRCXHWOBGHE-UHFFFAOYSA-N O=Cc1c(O)cc(c2c1cc(O)c(c2)C)C(C)C InChI=1S/C15H16O3/c1-8(2)10-5-15(18)13(7-16)12-6-14(17)9(3)4-11(10)12/h4-8,17-18H,1-3H3 2,7-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde 244.11 71726175 CHEMBL2386315 BXGC0043894 Aculeatiside A C51H82O22 CAQVTBKPDXKPJU-DXFNOYLOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H] InChI=1S/C51H82O22/c1-20-31-28(72-51(20)14-13-48(4,73-51)19-64-44-38(60)37(59)34(56)29(17-52)68-44)16-27-25-8-7-23-15-24(9-11-49(23,5)26(25)10-12-50(27,31)6)67-47-43(71-46-40(62)36(58)33(55)22(3)66-46)41(63)42(30(18-53)69-47)70-45-39(61)35(57)32(54)21(2)6 1046.53 159012 BXGC0043895 9-O-angeloyl-8,10-dehydrothymol C15H18O3 AZIQOUDJDHKSLD-WZUFQYTHSA-N C/C=C(\C(=O)OCC(=C)c1ccc(cc1O)C)/C InChI=1S/C15H18O3/c1-5-11(3)15(17)18-9-12(4)13-7-6-10(2)8-14(13)16/h5-8,16H,4,9H2,1-3H3/b11-5- 2-(2-hydroxy-4-methylphenyl)prop-2-enyl (Z)-2-methylbut-2-enoate 246.13 53355237 CHEMBL1795985 BXGC0043896 Kotolactone A C33H60O4 XOBIKJVESDPFSM-ZSUQRGCCSA-N CCCCCCCCCCCCC/C=C\1/C(=O)O[C@@]2([C@H]1O[C@H](O2)CCCCCCCCCCCCC)C InChI=1S/C33H60O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33(3,37-32(29)34)36-30(35-31)28-26-24-22-20-17-15-13-11-9-7-5-2/h27,30-31H,4-26,28H2,1-3H3/b29-27+/t30-,31+,33-/m1/s1 (2R,3aR,6E,6aS)-3a-methyl-6-tetradecylidene-2-tridecyl-6aH-furo[2,3-d][1,3]dioxol-5-one 520.45 11620599 CHEMBL513371 BXGC0043897 n.a C37H59NO11 NVFWCGGSDRITOA-BZMUIYTCSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@H]([C@H]3[C@H]1[C@](C)(O)[C@H]1N(C3)C[C@H](CC1)C)C[C@]13[C@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@@H]([C@@]2(O1)O)OC(=O)[C@](CC)(O)C)C InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-27-26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,45)29(27)40)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,2 693.41 BXGC0043898 n.a C18H30O8 WBBGHNOGIHYRBE-ADVQGXQFSA-N OC[C@@H]1O[C@@H](O[C@@]2(C)C[C@H](O)C=C[C@@H]3[C@@H]2CC[C@@]3(C)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H30O8/c1-17(24)6-5-11-10(17)4-3-9(20)7-18(11,2)26-16-15(23)14(22)13(21)12(8-19)25-16/h3-4,9-16,19-24H,5-8H2,1-2H3/t9-,10-,11+,12+,13-,14+,15+,16+,17-,18+/m1/s1 374.19 BXGC0043899 Acetoxybonducellpin C C25H34O8 VWWBNOKRESJKKB-QKLQQXTASA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)C)C[C@@]1([C@]2(C)[C@H](CCC1(C)C)OC(=O)C)O InChI=1S/C25H34O8/c1-13(26)32-18-12-25(29)23(3,4)9-7-19(33-14(2)27)24(25,5)16-11-17-15(8-10-31-17)20(21(16)18)22(28)30-6/h8,10,16,18-21,29H,7,9,11-12H2,1-6H3/t16-,18-,19-,20+,21-,24-,25+/m0/s1 methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-1,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate 462.23 10742713 CHEMBL463938 BXGC0043900 n.a C32H47ClO10 IQIMZKXKJXCPHT-FOWAKHAZSA-N CO[C@@H](c1ccc(c(c1)O)Cl)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@@H](O)C)C InChI=1S/C32H47ClO10/c1-17(8-11-24(39-7)21-9-10-22(33)23(35)12-21)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20-,24+,25+,26-,29+,31-,32-/m0/s1 626.29 BXGC0043901 Seneganolide C26H30O8 VIOKSDWKSSMHBF-MQELVVIJSA-N O=C1O[C@@H](c2ccoc2)[C@]2([C@@H](C1)[C@]13C[C@@H]4[C@](O1)([C@@]1([C@H]3CC2)COC(=O)C[C@H]1C(C4=O)(C)C)O)C InChI=1S/C26H30O8/c1-22(2)16-8-18(27)32-12-24(16)15-4-6-23(3)17(9-19(28)33-21(23)13-5-7-31-11-13)25(15)10-14(20(22)29)26(24,30)34-25/h5,7,11,14-17,21,30H,4,6,8-10,12H2,1-3H3/t14-,15+,16-,17+,21-,23+,24+,25+,26-/m0/s1 470.19 10695684 CHEMBL2332203 BXGC0043902 kakkasaponin II C42H66O13 KEZYYTJSDKZBRV-LBTNAZGOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H66O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-24,26-33,35-36,43,45-49H,10-19H2,1-8H3,(H,50,51)/t21 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carbox 778.45 102500447 BXGC0043903 Magnolioside C16H18O9 WBAVLTNIRYDCPM-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O9/c1-22-9-5-8-7(2-3-12(18)23-8)4-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 354.1 3084335 CHEMBL3922959 BXGC0043904 n.a C41H64O20 XYZHBHABJLHONK-VFFMZLJISA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C41H64O20/c1-16-34(60-38-33(53)30(50)35(24(13-43)59-38)61-37-31(51)28(48)27(47)23(12-42)58-37)29(49)32(52)36(56-16)57-19-5-7-40(15-44)18(10-19)3-4-21-22(40)11-25(45)39(2)20(6-8-41(21,39)54)17-9-26(46)55-14-17/h9,16,18-25,27-38,42-45,47-54H,3-8,10 876.4 BXGC0043905 n.a C20H20O14 RKQYLPMGCOIMNV-HKFFBFELSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C20H20O14/c21-5-12-16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(15(28)20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16-,17-,20-/m1/s1 484.09 BXGC0043906 Ergosta-5-ene-3beta-yl 6-O-palmitoyl-beta-D-glucopyranoside C50H88O7 DAPLORBFRRJHHY-ODZGBWFKSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@@H](C(C)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C50H88O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-44(51)55-33-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(6)37(32-38)24-25-39-41-27-26-40(50(41,7)31-29-42(39)49)36(5)23-22-35(4)34(2)3/h24,34-36,38-43,45-48,52-54H,8-23,25-33H2,1-7H3/t35-,36+,38 [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate 800.65 13051627 BXGC0043907 Parietic acid C16H10O7 HEULMVKOOVHXME-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O InChI=1S/C16H10O7/c1-23-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-6(16(21)22)3-10(12)17/h2-5,17-18H,1H3,(H,21,22) 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carboxylic acid 314.04 11507907 BXGC0043908 3-Methylxanthine C6H6N4O2 GMSNIKWWOQHZGF-UHFFFAOYSA-N Oc1nc(=O)n(c2c1nc[nH]2)C InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) 3-methyl-7H-purine-2,6-dione 166.05 70639 50001515 CHEMBL619 BXGC0043909 n.a C30H48O5 IPSHXWWPUPDYTO-YXMKZSFGSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-21-26(3)11-10-22(33)27(4,16-31)24(26)20(32)15-29(21,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22+,23+,24-,26-,27-,28-,29-,30+/m1/s1 488.35 BXGC0043910 1-Elemen-4,11-diol C15H28O2 KCUBNAQHLWZMCB-TYNCELHUSA-N C=C[C@]1(C)CC[C@H](C[C@H]1C(O)(C)C)C(O)(C)C InChI=1S/C15H28O2/c1-7-15(6)9-8-11(13(2,3)16)10-12(15)14(4,5)17/h7,11-12,16-17H,1,8-10H2,2-6H3/t11-,12+,15-/m1/s1 2-[(1R,3R,4S)-4-ethenyl-3-(2-hydroxypropan-2-yl)-4-methylcyclohexyl]propan-2-ol 240.21 15767775 BXGC0043911 23,24-dihydro-7beta-hydroxycucurbitacin B C32H48O9 JZVCMWXVBJUPKJ-OZTAUIRUSA-N CC(=O)OC(CCC(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2[C@@H](O)C=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C InChI=1S/C32H48O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h12,18-21,24-25,34-36,40H,10-11,13-15H2,1-9H3/t18-,19+,20+,21-,24+,25+,29+,30-,31-,32+/m1/s1 [(6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate 576.33 44139486 CHEMBL555020 BXGC0043912 methyl quadrangularate C31H50O6 RESIIDXCURYNKX-ZNYUBGTGSA-N OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)OC)O)C)CC[C@@H](C(=C)C)O InChI=1S/C31H50O6/c1-18(2)21(33)8-7-19(16-32)20-11-12-28(4)22-9-10-23-29(5,26(36)37-6)24(34)15-25(35)31(23)17-30(22,31)14-13-27(20,28)3/h19-25,32-35H,1,7-17H2,2-6H3/t19-,20+,21-,22-,23-,24-,25-,27+,28-,29-,30-,31+/m0/s1 518.36 10602000 CHEMBL475877 BXGC0043913 n.a C20H26O5 BLTFQIZNHIDNKJ-RIJBYODASA-N C/C=C(/C(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@](C=C2)(C)O)C)\C InChI=1S/C20H26O5/c1-6-10(2)18(21)24-14-9-11(3)13-7-8-20(5,23)16(13)17-15(14)12(4)19(22)25-17/h6-8,12,14-17,23H,9H2,1-5H3/b10-6+/t12-,14-,15+,16-,17-,20-/m0/s1 346.18 BXGC0043914 (S)-7-Phenyl-4,6-heptadiyne-2-ol C13H12O QUBDTHLFIKDCBG-LBPRGKRZSA-N C[C@@H](CC#CC#Cc1ccccc1)O InChI=1S/C13H12O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-12,14H,8H2,1H3/t12-/m0/s1 (2S)-7-phenylhepta-4,6-diyn-2-ol 184.09 101395939 BXGC0043915 Heteroclitin G C22H24O7 NHHDUOLOCUZQIE-FEELHUIYSA-N COC1=C(OC)C(=O)C23C(=C1)C[C@H]([C@]3(C)Cc1c2c(OC)c2c(c1O)OCO2)C InChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)16(26-4)20(24)22(11)14-12(8-21(10,22)2)15(23)18-19(17(14)27-5)29-9-28-18/h7,10,23H,6,8-9H2,1-5H3/t10-,21+,22?/m1/s1 400.15 101630513 BXGC0043916 n.a C17H15NO5 NVUHVZUPJHEJGT-CWDCEQMOSA-N C/C=C/c1[nH]cc(c(=O)c1)[C@@H]1OC(=O)c2c1c(OC)cc(c2)O InChI=1S/C17H15NO5/c1-3-4-9-5-13(20)12(8-18-9)16-15-11(17(21)23-16)6-10(19)7-14(15)22-2/h3-8,16,19H,1-2H3,(H,18,20)/b4-3+/t16-/m0/s1 5-[(1R)-5-hydroxy-7-methoxy-3-oxo-1H-2-benzofuran-1-yl]-2-[(E)-prop-1-enyl]-1H-pyridin-4-one 313.1 24761001 BXGC0043917 n.a C27H30O15 KZMBFFIKMXEATO-JOTPJZSTSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C27H30O15/c28-7-16-20(35)22(37)26(42-27-23(38)21(36)19(34)17(8-29)41-27)25(40-16)10-2-4-12(31)18-14(33)6-15(39-24(10)18)9-1-3-11(30)13(32)5-9/h1-6,16-17,19-23,25-32,34-38H,7-8H2/t16-,17-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 594.16 BXGC0043918 n.a C23H24O5 RJLWIAOXQDZMTB-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1)CCC=C(C)C InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19-20(21(15)26)22(27)16-8-5-9-17(24)23(16)28-19/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3 380.16 BXGC0043919 Tylophorinidine C22H23NO4 CMFIDYCYVJWPPL-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(O)c(cc1c1c2C(O)C2CCCN2C1)OC InChI=1S/C22H23NO4/c1-26-12-5-6-13-14(8-12)15-9-19(24)20(27-2)10-16(15)17-11-23-7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3 3,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizine-6,14-diol 365.16 626522 BXGC0043920 Ursocholanic Acid C24H40O2 RPKLZQLYODPWTM-LVVAJZGHSA-N OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)C InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid 360.3 92803 50375584 CHEMBL429432 BXGC0043921 Curculigosaponin K C48H82O19 YGVBZSPJXQBDED-SOWYARCFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CC[C@@H](C(C)C)O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C48H82O19/c1-20(2)22(52)9-8-21(3)31-23(53)14-45(6)28-11-10-27-44(4,5)30(12-13-47(27)19-48(28,47)29(54)15-46(31,45)7)65-43-40(36(59)33(56)25(17-50)64-43)67-42-38(61)39(34(57)26(18-51)63-42)66-41-37(60)35(58)32(55)24(16-49)62-41/h20-43,49-61H,8-19H 962.55 101630655 BXGC0043922 2-Methyl-2-butenoic acid [(3aR)-2,3,3abeta,4,5,6,7,8,9,9balpha-decahydro-2,7-dioxo-6alpha,9beta-dihydroxy-3beta,6,9-trimethylazuleno[4,5-b]furan]-4beta-yl ester C20H26O7 TVGNHRQZWVBIOL-HDUWLKQYSA-N C/C=C(/C(=O)O[C@H]1C[C@](C)(O)C2=C([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](CC2=O)(C)O)\C InChI=1S/C20H26O7/c1-6-9(2)17(22)26-12-8-20(5,25)14-11(21)7-19(4,24)15(14)16-13(12)10(3)18(23)27-16/h6,10,12-13,16,24-25H,7-8H2,1-5H3/b9-6+/t10-,12-,13+,16-,19+,20-/m0/s1 [(3S,3aR,4S,6S,9R,9bS)-6,9-dihydroxy-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 378.17 15922700 BXGC0043923 n.a C25H32O7 SIIXQBYEKXJFAK-BRFJAMOZSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@H]3[C@@H]1[C@H]([C@@H]2OC(=O)C)CC3=O)O)(C)C InChI=1S/C25H32O7/c1-12(26)31-19-6-8-23(3,4)25(29)22(32-13(2)27)15-10-17(28)21-14-7-9-30-18(14)11-16(20(15)21)24(19,25)5/h7,9,15-16,19-22,29H,6,8,10-11H2,1-5H3/t15-,16+,19+,20-,21+,22+,24+,25-/m1/s1 444.21 BXGC0043924 Citramine C16H15NO6 XTKDYPFKEUCACS-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c1c(n2C)c(OC)c(cc1)O InChI=1S/C16H15NO6/c1-17-8-6-10(19)16(23-3)14(21)11(8)13(20)7-4-5-9(18)15(22-2)12(7)17/h4-6,18-19,21H,1-3H3 1,3,6-trihydroxy-2,5-dimethoxy-10-methylacridin-9-one 317.09 85583910 BXGC0043925 n.a C51H84O21 OSXWNRAKZUNVDR-YUBKQXQISA-M OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H84O21/c1-23(2)10-9-14-51(8,72-45-42(65)38(61)35(58)26(20-52)67-45)24-11-16-50(7)34(24)25(54)18-30-48(5)15-13-31(47(3,4)29(48)12-17-49(30,50)6)70-46-43(40(63)36(59)27(21-53)68-46)71-44-41(64)39(62)37(60)28(69-44)22-66-33(57)19-32(55)56/h10,24- 1031.54 BXGC0043926 miliusolide C15H14O4 GUAAVFCFGIYUNB-XQQFMLRXSA-N O=C(c1ccccc1)O[C@@H]1C=C[C@H]2[C@@H](C1)CC(=O)O2 InChI=1S/C15H14O4/c16-14-9-11-8-12(6-7-13(11)19-14)18-15(17)10-4-2-1-3-5-10/h1-7,11-13H,8-9H2/t11-,12+,13-/m0/s1 [(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] benzoate 258.09 21576267 BXGC0043927 sansevistatin 1 C45H70O16 DFNXUPWTNVNPER-BXOFZLJISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CCC(=C)CO3)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H70O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,20-22,24-42,46-53H,1,8-18H2,2-6 866.47 11263018 CHEMBL503505 BXGC0043928 Cupressene C20H32 VVFXXDIPJNSMPW-UHFFFAOYSA-N CC(C1=CC2C(CC1)C1(C)CCCC(C1C=C2)(C)C)C InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,10,13-14,16-18H,6-7,9,11-12H2,1-5H3 1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,10a-octahydrophenanthrene 272.25 623311 BXGC0043929 costunolide C15H20O2 HRYLQFBHBWLLLL-GRFSRWIASA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC/C(=C\CC1)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9+/t13-,14+/m0/s1 (3aS,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 232.15 5380858 BXGC0043930 aglacin C C23H28O6 RKVVUMUMIOPICX-QINHECLXSA-N COc1ccc(cc1OC)[C@H]1[C@@H]2COC[C@H]2Cc2c1c(OC)c(c(c2)OC)OC InChI=1S/C23H28O6/c1-24-17-7-6-13(9-18(17)25-2)20-16-12-29-11-15(16)8-14-10-19(26-3)22(27-4)23(28-5)21(14)20/h6-7,9-10,15-16,20H,8,11-12H2,1-5H3/t15-,16-,20+/m1/s1 (3aS,4R,9aS)-4-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran 400.19 11741714 CHEMBL491182 BXGC0043931 heteroclitin D C27H30O8 CGWKMZYZZCWGCK-YSKMNHBWSA-N C/C=C(\C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(=C(C(=O)[C@@]32c2c1cc1OCOc1c2OC3)OC)OC)/C InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1 482.19 10367978 CHEMBL485478 BXGC0043932 Euphorbia factor L3 C31H38O7 JPYYWXPAHJBKJX-VWSFRBHVSA-N CC(=O)O[C@H]1C(=C)CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25-,26-,27-,31+/m0/s1 522.26 10577938 CHEMBL552128 BXGC0043933 Neodulin C18H12O5 VZDPNKZCXYBWLM-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)C2COc3c(C2O1)cc1c(c3)occ1 InChI=1S/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6,12,18H,7-8H2 308.07 100179 BXGC0043934 n.a C40H56O2 KBPHJBAIARWVSC-KCLUZURASA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C/C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C\[C@@H]1C(=C[C@@H](CC1(C)C)O)C)\C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21-,24-22-,29-15+,30-16+,31-19+,32-20+/t35-,36+,37+/m 568.43 BXGC0043935 n.a C25H24O9 AAMJZOZEBWGQTJ-UONNKFSSSA-N OC[C@@H]1Oc2c(O)cc(cc2O[C@H]1c1cc(OC)c(c(c1)OC)O)/C=C/c1cc(O)cc(c1)O InChI=1S/C25H24O9/c1-31-19-9-15(10-20(32-2)23(19)30)24-22(12-26)34-25-18(29)7-14(8-21(25)33-24)4-3-13-5-16(27)11-17(28)6-13/h3-11,22,24,26-30H,12H2,1-2H3/b4-3+/t22-,24-/m0/s1 468.14 BXGC0043936 n.a C17H28NO2 XITUOQWHYLFVNO-HFWZRJBFSA-N CC([C@H]1[C@@H]2C(=O)O[C@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3C[N+]1(C)C)C)C InChI=1S/C17H28NO2/c1-9(2)12-13-11-7-6-10-8-18(4,5)15(17(10,11)3)14(12)20-16(13)19/h9-15H,6-8H2,1-5H3/q+1/t10-,11+,12+,13-,14-,15-,17+/m1/s1 278.21 BXGC0043937 isovalerylalkannin C21H24O6 UTOUNDHZJFIVPK-KRWDZBQOSA-N CC(CC(=O)O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3/t17-/m0/s1 [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate 372.16 5318685 CHEMBL463439 BXGC0043938 n.a C30H36O9 NHOIBRJOQAYBJT-ZXGOAPHISA-N COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)OC(=O)C InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25-,26-,28-,29+,30-/m1/s1 540.24 93473232 BXGC0043939 Deapi-platycodin D3 C58H94O29 QDTKFVBGHXCISC-UEZGXTIOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)C[C@]4([C@H](C3(CO)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H]([C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O)C)C)[C InChI=1S/C58H94O29/c1-22-44(84-48-40(73)33(66)26(63)17-78-48)39(72)43(76)49(81-22)85-45-34(67)27(64)18-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(62)46(57(20-60,21-61)31(54)9-10-55(30,5)56(23,6)15-32(58)65)86-50-42(75)38(71)36(69)29(8 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2 1254.59 70698190 BXGC0043940 Aurapten C19H22O3 RSDDHGSKLOSQFK-PTNGSMBKSA-N C/C(=C/COc1ccc2c(c1)oc(=O)cc2)/CCC=C(C)C InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11- 7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one 298.16 1795390 BXGC0043941 Methyl 4-methoxysalicylate C9H10O4 ZICRWXFGZCVTBZ-UHFFFAOYSA-N COc1ccc(c(c1)O)C(=O)OC InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3 methyl 2-hydroxy-4-methoxybenzoate 182.06 79523 CHEMBL502178 BXGC0043942 10-O-succinoylgeniposide C21H28O13 HXIKOBSBFWQXOF-NLIZERCJSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)COC(=O)CCC(=O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O13/c1-30-19(29)11-8-32-20(34-21-18(28)17(27)16(26)12(6-22)33-21)15-9(2-3-10(11)15)7-31-14(25)5-4-13(23)24/h2,8,10,12,15-18,20-22,26-28H,3-7H2,1H3,(H,23,24)/t10-,12-,15-,16-,17+,18-,20+,21+/m1/s1 4-[[(1S,4aS,7aS)-4-methoxycarbonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methoxy]-4-oxobutanoic acid 488.15 44255239 CHEMBL1077845 BXGC0043943 cycloastragenol C30H50O5 WENNXORDXYGDTP-IEZYWYHUSA-N O[C@H]1C[C@@]2([C@]([C@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)(C)CCC13[C@H]2C[C@H](O)C2C3(C1)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22?,23-,26+,27-,28-,29?,30?/m0/s1 490.37 44144539 BXGC0043944 n.a C22H35NO2 BKSZWYDLWWBRIR-ODCIOILUSA-N CC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C[C@@H](O)[C@H](C2)NC InChI=1S/C22H35NO2/c1-5-15-19(24)11-17-14-7-6-13-10-18(23-4)20(25)12-22(13,3)16(14)8-9-21(15,17)2/h6,14-18,20,23,25H,5,7-12H2,1-4H3/t14-,15+,16+,17+,18+,20-,21-,22+/m1/s1 345.27 BXGC0043945 taxiresinol C19H22O6 SNZZAHRDXCGWEM-CKFHNAJUSA-N OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol 346.14 10088963 50335919 CHEMBL1668114 BXGC0043946 n.a C102H72O66 UXPRPZBXDOXKPN-UOBJBKANSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4[C@H](O)O[C@H]5[C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)c(c(c3c3c4C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]5O[C@@H]([C@H](OC(=O)c6c InChI=1S/C102H72O66/c103-31-1-19(2-32(104)55(31)115)88(136)163-82-79-46(16-151-91(139)22-7-37(109)58(118)67(127)49(22)50-23(94(142)160-79)8-38(110)59(119)68(50)128)157-100(148)85(82)166-97(145)29-11-41(113)62(122)74(134)77(29)155-44-14-26-53(71(131)65(44) 2352.23 BXGC0043947 Curculigosaponin A C36H60O9 APNOBRRKGDSVMK-HCQLUDASSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O9/c1-18(2)20(38)9-8-19(3)27-21(39)14-33(6)24-11-10-23-32(4,5)26(45-31-30(43)29(42)28(41)22(16-37)44-31)12-13-35(23)17-36(24,35)25(40)15-34(27,33)7/h18-19,21-31,37,39-43H,8-17H2,1-7H3/t19-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,33+,34- 636.42 101618894 BXGC0043948 (-)-menthofuran C10H14O YGWKXXYGDYYFJU-ZETCQYMHSA-N C[C@H]1CCc2c(C1)occ2C InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m0/s1 (6S)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran 150.1 7168192 BXGC0043949 n.a C14H18Cl6N2OS JECCGIIKQAYOFQ-LPEHRKFASA-N O=C(N([C@@H](c1nccs1)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C14H18Cl6N2OS/c1-8(13(15,16)17)6-10(12-21-4-5-24-12)22(3)11(23)7-9(2)14(18,19)20/h4-5,8-10H,6-7H2,1-3H3/t8-,9-,10+/m0/s1 471.93 BXGC0043950 Elemol C15H26O GFJIQNADMLPFOW-IPYPFGDCSA-N C=C[C@@]1(C)CC[C@H](C[C@H]1C(=C)C)C(O)(C)C InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15+/m1/s1 2-[(1R,3S,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol 222.2 10889505 BXGC0043951 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavone C18H16O8 PMBOOVZSTMWOFS-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O InChI=1S/C18H16O8/c1-23-14-5-8(4-10(20)17(14)24-2)12-6-9(19)15-13(26-12)7-11(21)18(25-3)16(15)22/h4-7,20-22H,1-3H3 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one 360.08 5496475 BXGC0043952 Hyperpapuanone C26H38O4 QEYAXWWVLWAZMW-IHMJZKOGSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)C(C)C)C InChI=1S/C26H38O4/c1-15(2)10-11-18-14-25(9)21(28)19(20(27)17(5)6)22(29)26(23(25)30,24(18,7)8)13-12-16(3)4/h10,12,17-18,28H,11,13-14H2,1-9H3/t18-,25-,26+/m1/s1 (1R,5R,7R)-2-hydroxy-1,6,6-trimethyl-5,7-bis(3-methylbut-2-enyl)-3-(2-methylpropanoyl)bicyclo[3.3.1]non-2-ene-4,9-dione 414.28 10454477 BXGC0043953 Pterosin Q C14H18O4 VMJKQMXIGPCGKZ-UHFFFAOYSA-N OCC(c1c(C)cc2c(c1C)C(=O)C(C2O)C)O InChI=1S/C14H18O4/c1-6-4-9-12(14(18)8(3)13(9)17)7(2)11(6)10(16)5-15/h4,8,10,13,15-17H,5H2,1-3H3 6-(1,2-dihydroxyethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one 250.12 53438762 BXGC0043954 2-(4-Methoxyphenyl)Ethanamine C9H13NO LTPVSOCPYWDIFU-UHFFFAOYSA-N NCCc1ccc(cc1)OC InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3 2-(4-methoxyphenyl)ethanamine 151.1 4657 ZHH 50240697 CHEMBL101036 BXGC0043955 Guttiferone K C38H50O6 QKKRBNPMUBNTPA-ZZEFGTIFSA-N CC(=CC[C@]12C[C@@H](CC=C(C)C)[C@]([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)CCC=C(C)C)C InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-40,42H,10,14,18-20,22H2,1-9H3/t28-,36+,37+,38-/m1/s1 602.36 CHEMBL388529 BXGC0043956 (2S)-2alpha-(3-Methoxy-4-hydroxyphenyl)-4alpha-(1,3-benzodioxole-5-ylmethyl)tetrahydrofuran-3beta-methanol C20H22O6 GRYMYKQGSSTJBA-QEEYODRMSA-N OC[C@H]1[C@@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc2c(c1)OCO2 InChI=1S/C20H22O6/c1-23-18-8-13(3-4-16(18)22)20-15(9-21)14(10-24-20)6-12-2-5-17-19(7-12)26-11-25-17/h2-5,7-8,14-15,20-22H,6,9-11H2,1H3/t14-,15+,20-/m1/s1 4-[(2S,3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol 358.14 101904398 BXGC0043957 Bruceajavaninone A C37H54O8 HYQJSVUTIJITQE-DMYMHCCYSA-N C/C=C(/C(=O)O[C@@H]1C[C@]2(C)[C@]([C@H]3[C@H]1[C@@]1(C)[C@@H](O)CC(=O)C(C1=CC3)(C)C)(C)CC[C@H]2[C@@H]1C[C@H](O[C@@H]1OC(=O)C)[C@@H]1OC1(C)C)\C InChI=1S/C37H54O8/c1-11-19(2)31(41)43-25-18-36(9)22(21-16-24(30-34(6,7)45-30)44-32(21)42-20(3)38)14-15-35(36,8)23-12-13-26-33(4,5)27(39)17-28(40)37(26,10)29(23)25/h11,13,21-25,28-30,32,40H,12,14-18H2,1-10H3/b19-11+/t21-,22-,23+,24-,25+,28-,29+,30-,32-,35+ [(1S,8R,9S,10R,11R,13S,14R,17S)-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-1-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate 626.38 44582342 CHEMBL509085 BXGC0043958 [2-(3-furyl)-2-oxo-ethyl]-methyl-methylene-[?]one C20H24O4 MMJRZYRMOZZOKA-WSTLGDPDSA-N C=C1CC[C@H]2[C@]3([C@@H]1CC(=O)c1cocc1)CCC[C@@]2(C)COC3=O InChI=1S/C20H24O4/c1-13-4-5-17-19(2)7-3-8-20(17,18(22)24-12-19)15(13)10-16(21)14-6-9-23-11-14/h6,9,11,15,17H,1,3-5,7-8,10,12H2,2H3/t15-,17-,19+,20-/m1/s1 328.17 5478978 CHEMBL477939 BXGC0043959 Capsorubin C40H56O4 GVOIABOMXKDDGU-DKLMTRRASA-N OC1CC(C(C1)(C)C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)C1(C)CC(CC1(C)C)O)\C)\C)/C)/C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1,20-bis(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione 600.42 6384253 BXGC0043960 taxuspine C C35H42O9 RDKGWOCOLMOGRF-DFVHPHDMSA-N O=C(O[C@H]1CC[C@@]2([C@@]3(C1=C)[C@H](OC(=O)C)[C@H]1C([C@@]3([C@H](C)C(=O)C1)[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)C)C)/C=C/c1ccccc1 InChI=1S/C35H42O9/c1-19-26(39)18-25-29(41-21(3)36)35-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-33(35,8)30(42-22(4)37)31(43-23(5)38)34(19,35)32(25,6)7/h9-15,19,25,27,29-31H,2,16-18H2,1,3-8H3/b15-14+/t19-,25+,27+,29-,30+,31+,33+,34-,35-/m1/s1 606.28 15385058 CHEMBL453986 BXGC0043961 n.a C37H42O19 QOSYRUGCVRIMMV-QWLVXIFESA-N COc1cc(ccc1OC(=O)C)C(=O)OC[C@H]1O[C@@H](O[C@@H]([C@@H](c2ccc(cc2)OC(=O)C)OC(=O)C)COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C37H42O19/c1-18(38)47-16-30(32(51-21(4)41)25-9-12-27(13-10-25)49-19(2)39)55-37-35(54-24(7)44)34(53-23(6)43)33(52-22(5)42)31(56-37)17-48-36(45)26-11-14-28(50-20(3)40)29(15-26)46-8/h9-15,30-35,37H,16-17H2,1-8H3/t30-,31-,32-,33-,34+,35-,37-/m1/s1 790.23 BXGC0043962 zederone C15H18O3 CVIVANCKIBYAOP-UHFFFAOYSA-N CC1=CCCC2(C)OC2C(=O)c2c(C1)occ2C InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3 246.13 72982958 BXGC0043963 8-epideoxyloganic acid C16H24O9 DSXFHNSGLYXPNG-PKUPRILXSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)CC3)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 (1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 360.14 443332 BXGC0043964 4-O-Galloylchlorogenic Acid C23H22O13 JODSXMBDAMZIDL-HXYPBPKPSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C23H22O13/c24-12-3-1-10(5-13(12)25)2-4-18(29)35-17-9-23(34,22(32)33)8-16(28)20(17)36-21(31)11-6-14(26)19(30)15(27)7-11/h1-7,16-17,20,24-28,30,34H,8-9H2,(H,32,33)/b4-2+/t16-,17-,20-,23+/m1/s1 (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid 506.11 10929258 CHEMBL458307 BXGC0043965 1-[(2E,4E,8Z)-Tetradecatrienoyl]Piperidine C19H31NO DHGGORSOUREXQR-INAOPUJYSA-N CCCCC/C=C\CC/C=C/C=C/C(=O)N1CCCCC1 InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3/b7-6-,11-10+,16-13+ (2E,4E,8Z)-1-piperidin-1-yltetradeca-2,4,8-trien-1-one 289.24 11173777 CHEMBL2442643 BXGC0043966 n.a C20H28O6 BOIOHNZQIZVXMO-SKQHFNFLSA-N O=C1CC2=C(O1)[C@]1(O)C[C@@H]3[C@]([C@H]2O)(O1)[C@H](O)C[C@H]1[C@@]3(C)CCCC1(C)C InChI=1S/C20H28O6/c1-17(2)5-4-6-18(3)11(17)8-13(21)20-12(18)9-19(24,26-20)16-10(15(20)23)7-14(22)25-16/h11-13,15,21,23-24H,4-9H2,1-3H3/t11-,12+,13-,15+,18-,19+,20+/m1/s1 364.19 11152729 BXGC0043967 Manioside A C39H62O13 PESPHCXEIPYBIA-ROYLHSTISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-32(45)33(29(42)26(16-40)50-35)51-34-31(44)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+, 738.42 49799046 CHEMBL1169844 BXGC0043968 Carbendazim C9H9N3O2 TWFZGCMQGLPBSX-UHFFFAOYSA-N COC(=Nc1nc2c([nH]1)cccc2)O InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) methyl N-(1H-benzimidazol-2-yl)carbamate 191.07 25429 50116313 CHEMBL70971 BXGC0043969 n.a C40H52O4 FKCSIPNDWCFPNI-GFUVNNAPSA-N CC(C(=O)CCc1c(C)ccc2c1cc1[C@H]3c4cc(C(C)C)c(cc4[C@@]4([C@@H]([C@H]3Oc1c2C(C)C)C(C)(C)[C@H](CC4)O)C)O)C InChI=1S/C40H52O4/c1-20(2)26-17-28-30(19-32(26)42)40(10)16-15-33(43)39(8,9)38(40)37-35(28)29-18-27-24(13-14-31(41)21(3)4)23(7)11-12-25(27)34(22(5)6)36(29)44-37/h11-12,17-22,33,35,37-38,42-43H,13-16H2,1-10H3/t33-,35+,37-,38-,40+/m0/s1 596.39 BXGC0043970 Myoscorpine C20H31NO6 MVWPTZQHBOWRTF-MVEITQORSA-N C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)\C InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16-,17-,20+/m1/s1 [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate 381.22 6440700 BXGC0043971 methylglucoside C7H14O6 HOVAGTYPODGVJG-ZFYZTMLRSA-N CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol 194.08 64947 GYP CHEMBL131853 BXGC0043972 citraconic anhydride C5H4O3 AYKYXWQEBUNJCN-UHFFFAOYSA-N O=C1C=C(C(=O)O1)C InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3 3-methylfuran-2,5-dione 112.02 12012 CHEMBL398893 BXGC0043973 digoxin C41H37O14 GDYCNJDQBVLBMV-DQJGAQBTSA-N [O-]C1=C=C(CO1)[C]1CC[C@]2([C@]1([CH2+])C(=O)C[C@H]1[C@H]2CC[C@H]2[C@]1([CH2-])CCC(=[O+]C1=[O+]C(=C)C(=C(C1)[O-])OC1=[O+]C(=C)C(=C(C1)[O-])OC1=[O+]C(=C)C(=O)C(=O)C1)C2)[O-] InChI=1S/C41H37O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h23,26-27H,1-11,13-18H2/t23-,26-,27+,39+,40+,41+/m1/s1 2-[[2-[[(5R,8R,9S,10S,13R,14S)-10-methanidyl-13-methyl-14-oxido-17-(5-oxido-2H-furan-3-yl)-12-oxo-2,4,5,6,7,8,9,11,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]oxonio]-6-methylidene-4-oxido-3H-pyran-1-ium-5-yl]oxoniumylidene]-6-methylidene-5-(6-m 754.23 53627518 BXGC0043974 1,2-Didehydrocryptotanshinone C19H18O3 KKSJUZYYCHNUSC-JTQLQIEISA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1C=CCC2(C)C InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1 (1R)-1,6,6-trimethyl-2,7-dihydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 294.13 102004793 BXGC0043975 (-)-cis-Myrtanol C10H18O LDWAIHWGMRVEFR-CIUDSAMLSA-N OC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-/m0/s1 [(1S,4R,5S)-6,6-dimethyl-4-bicyclo[3.1.1]heptanyl]methanol 154.14 11084102 BXGC0043976 n.a C15H32 SQKZZFHVQCSUHZ-OAHLLOKOSA-N CCCCCCCCC[C@@H](CCCC)C InChI=1S/C15H32/c1-4-6-8-9-10-11-12-14-15(3)13-7-5-2/h15H,4-14H2,1-3H3/t15-/m1/s1 (5R)-5-methyltetradecane 212.25 92178751 BXGC0043977 3-(4-chlorophenyl)pentanedioic acid C11H11ClO4 URXVLIVRJJNJII-UHFFFAOYSA-N OC(=O)CC(c1ccc(cc1)Cl)CC(=O)O InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16) 3-(4-chlorophenyl)pentanedioic acid 242.03 607276 BXGC0043978 isoliensinine C37H42N2O6 AJPXZTKPPINUKN-FIRIVFDPSA-N COc1ccc(cc1)C[C@H]1N(C)CCc2c1cc(Oc1cc(ccc1O)C[C@H]1N(C)CCc3c1cc(O)c(c3)OC)c(c2)OC InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1 (1R)-1-[[4-hydroxy-3-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 610.3 5274591 CHEMBL502370 BXGC0043979 8-NONENOIC ACID C9H16O2 AWQOXJOAQMCOED-NCYHJHSESA-N C=CCCCC(CCC(=O)O)([2H])[2H] InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11)/i6D2 4,4-dideuterionon-8-enoic acid 156.12 10820841 BXGC0043980 n.a C20H34O2 IERFAZQCIAZODG-LJDSDSDDSA-N C=C[C@@](CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)CO)(O)C InChI=1S/C20H34O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,16-17,21-22H,1-2,7-14H2,3-5H3/t16-,17+,18-,19-,20+/m0/s1 306.26 BXGC0043981 n.a C11H17N3O6 BYZDMEGVRYTGTF-IWVBRRTNSA-N N=C1N[C@H](O)[C@@H]2[C@]3(N1)[C@H](O)C(=O)O[C@@H]([C@H]3O)[C@@](C2)(C)O InChI=1S/C11H17N3O6/c1-10(19)2-3-7(17)13-9(12)14-11(3)4(15)6(10)20-8(18)5(11)16/h3-7,15-17,19H,2H2,1H3,(H3,12,13,14)/t3-,4-,5-,6+,7-,10+,11-/m1/s1 287.11 10860951 BXGC0043982 n.a C21H34O4 HKSGHIIBMAMKKZ-NZTACGCQSA-N O[C@@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C InChI=1S/C21H34O4/c1-11(22)14-4-5-15-13-9-17(24)16-8-12(23)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h12-19,23-25H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17+,18-,19-,20+,21-/m1/s1 350.25 BXGC0043983 n.a C17H26O2 GZRHZZSARAUGHK-WFQLQYNJSA-N OC(=O)/C=C\[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C17H26O2/c1-12-6-8-14-16(2,3)10-5-11-17(14,4)13(12)7-9-15(18)19/h7,9,13-14H,1,5-6,8,10-11H2,2-4H3,(H,18,19)/b9-7-/t13-,14-,17+/m0/s1 (Z)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid 262.19 25158098 BXGC0043984 Rauvomitin C30H34N2O5 JHWXXJLDNKFDNH-CYDJRZLLSA-N C/C=C/1\CN2[C@@H]3[C@@H]4[C@H]1CC2[C@H]1C([C@@H]4OC(=O)c2cc(OC)c(c(c2)OC)OC)(C3)c2c(N1C)cccc2 InChI=1S/C30H34N2O5/c1-6-16-15-32-21-13-18(16)25-22(32)14-30(19-9-7-8-10-20(19)31(2)27(21)30)28(25)37-29(33)17-11-23(34-3)26(36-5)24(12-17)35-4/h6-12,18,21-22,25,27-28H,13-15H2,1-5H3/b16-6+/t18-,21?,22-,25-,27-,28+,30?/m0/s1 502.25 101277346 BXGC0043985 Munjistin C15H8O6 PLDISGVCDWLKQC-UHFFFAOYSA-M O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)[O-])C(=O)O InChI=1S/C15H8O6/c16-9-5-8-10(14(19)11(9)15(20)21)13(18)7-4-2-1-3-6(7)12(8)17/h1-5,16,19H,(H,20,21)/p-1 2-carboxy-3-hydroxy-9,10-dioxoanthracen-1-olate 283.02 54740334 BXGC0043986 n.a C47H80O18 JDYWIMCSAUNOHC-LIADBCFTSA-N OC[C@@]1(C)[C@H](CC[C@]23[C@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@H](CC[C@@H](C(O)(C)C)O)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O InChI=1S/C47H80O18/c1-21(8-11-28(50)42(3,4)59)30-24(63-41-38(58)35(55)33(53)25(64-41)18-61-39-37(57)34(54)31(51)22(2)62-39)16-45(7)27-10-9-26-43(5,20-48)29(65-40-36(56)32(52)23(49)17-60-40)12-13-46(26)19-47(27,46)15-14-44(30,45)6/h21-41,48-59H,8-20H2,1-7H 932.53 23304329 BXGC0043987 3-(2-Thienyl)propynal C7H4OS UAYNIWKGZIESFI-UHFFFAOYSA-N O=CC#Cc1cccs1 InChI=1S/C7H4OS/c8-5-1-3-7-4-2-6-9-7/h2,4-6H 3-thiophen-2-ylprop-2-ynal 136 5321944 BXGC0043988 16Alpha-Hydroxycleroda-3,13-Dien-15-16-Olide C20H30O3 LVSCWEDTMWAASP-KXAOQFNBSA-N O=C1O[C@@H](C(=C1)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C)O InChI=1S/C20H30O3/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15-12-17(21)23-18(15)22/h6,12,14,16,18,22H,5,7-11H2,1-4H3/t14-,16+,18+,19+,20+/m1/s1 (2S)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one 318.22 44224156 50353742 CHEMBL486985 BXGC0043989 beta-D-Fructofuranosyl 4-O-beta-D-glucopyranosyl-6-O-[3-(4-hydroxy-3,5-dimethoxyphenyl)propenoyl]-alpha-D-glucopyranoside C29H42O20 KIGWZQVIJWGFOW-HDLBCVGZSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)O[C@@H]([C@@H]([C@H]2O)O)O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H42O20/c1-42-12-5-11(6-13(43-2)18(12)34)3-4-17(33)44-9-16-25(47-27-23(39)21(37)19(35)14(7-30)45-27)22(38)24(40)28(46-16)49-29(10-32)26(41)20(36)15(8-31)48-29/h3-6,14-16,19-28,30-32,34-41H,7-10H2,1-2H3/b4-3+/t14-,15-,16-,19-,20-,21+,22-,23-,24- [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 710.23 10532829 BXGC0043990 27-hydroxybullatacin C37H66O8 AJWQQZIFWOFRRM-MKQHPUIBSA-N CCCCCCC[C@@H](CC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H66O8/c1-3-4-5-10-13-16-29(38)19-20-32(41)34-22-24-36(45-34)35-23-21-33(44-35)31(40)18-15-12-9-7-6-8-11-14-17-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29-,30+,31+,32-,33+,34+,35+,36+/m0/s1 (2S)-4-[(2R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,4S)-1,4-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one 638.48 10722779 CHEMBL452015 BXGC0043991 n.a C41H62O14 BKMTVEKXAQFBQB-YUPSKHKZSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(O)c1ccoc1C InChI=1S/C41H62O14/c1-20-26(12-14-49-20)41(45)13-11-27-25(39(41)44)10-9-24-15-29(28(42)19-40(24,27)5)53-33-17-31(47-7)37(22(3)51-33)55-35-18-32(48-8)38(23(4)52-35)54-34-16-30(46-6)36(43)21(2)50-34/h9,12,14,21-23,25,27-38,42-43,45H,10-11,13,15-19H2,1-8H3/t 778.41 BXGC0043992 cariphenone B C19H18O4 MCPCRGFQHBZYPA-UHFFFAOYSA-N O=C(c1c(O)c(C)c(c2c1OC(C)(C)C=C2)O)c1ccccc1 InChI=1S/C19H18O4/c1-11-15(20)13-9-10-19(2,3)23-18(13)14(16(11)21)17(22)12-7-5-4-6-8-12/h4-10,20-21H,1-3H3 (5,7-dihydroxy-2,2,6-trimethylchromen-8-yl)-phenylmethanone 310.12 11358800 CHEMBL456078 BXGC0043993 n.a C52H70O8 VKQYCACEEGWKOK-MTOJCPDNSA-N C/C(=C\CC1=C(O)C(=O)C(=C(C1=O)O)C1=C(O)C(=O)C(=C(C1=O)O)C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/CC/C=C(/CC/C=C(\CCC=C(C)C)/C)\C InChI=1S/C52H70O8/c1-33(2)17-11-19-35(5)21-13-23-37(7)25-15-27-39(9)29-31-41-45(53)49(57)43(50(58)46(41)54)44-51(59)47(55)42(48(56)52(44)60)32-30-40(10)28-16-26-38(8)24-14-22-36(6)20-12-18-34(3)4/h17-18,21-22,25-26,29-30,53,55,58,60H,11-16,19-20,23-24,27- 822.51 BXGC0043994 n.a C35H48O7 LMCIBZKHUIIKIJ-AMJYOPDRSA-N C[C@H]1[C@@H](O)C[C@@]2(O[C@@H]1C1CCCCC1)C[C@@H]1C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/c2c(C(=O)O1)cc(C)c(c2)O InChI=1S/C35H48O7/c1-21-10-8-9-13-26-17-30(36)23(3)16-29(26)34(39)40-28-18-27(15-14-22(2)32(21)38)41-35(19-28)20-31(37)24(4)33(42-35)25-11-6-5-7-12-25/h8-10,13-14,16-17,21,24-25,27-28,31-33,36-38H,5-7,11-12,15,18-20H2,1-4H3/b10-8+,13-9+,22-14+/t21-,24-,27 580.34 BXGC0043995 n.a C20H20O14 NRQUZRZEYPSZEY-IDXPAVDQSA-N O[C@@H]1[C@@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@@H]1O)Oc1cc(cc(c1O)O)C(=O)O InChI=1S/C20H20O14/c21-8-2-7(3-9(22)13(8)24)19(31)32-5-12-15(26)16(27)17(28)20(34-12)33-11-4-6(18(29)30)1-10(23)14(11)25/h1-4,12,15-17,20-28H,5H2,(H,29,30)/t12-,15+,16-,17-,20+/m1/s1 484.09 BXGC0043996 tripdiolide C20H24O7 PUJWFVBVNFXCHZ-SQEQANQOSA-N O=C1OCC2=C1[C@@H](O)C[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1 376.15 294491 CHEMBL486403 BXGC0043997 Homoaromoline C37H40N2O6 YJRWQNIRFXVBRB-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 608.29 3084718 CHEMBL507220 BXGC0043998 n.a C17H26O11 DGNXCLIPLOECFN-GLWRDHDSSA-N CO[C@H]1OC[C@H]2[C@@H](C1)C(=CO[C@@H]2O[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1O)O)O)C(=O)OC InChI=1S/C17H26O11/c1-22-10-4-7-8(14(21)23-2)5-26-15(9(7)6-25-10)27-17-13(20)11(18)12(19)16(24-3)28-17/h5,7,9-13,15-20H,4,6H2,1-3H3/t7-,9-,10-,11+,12+,13-,15+,16+,17-/m0/s1 406.15 BXGC0043999 3'-epi-Afroside C29H40O10 ZABRUXSLNOYHLJ-QQIHNUQVSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,23+,25+,26-,27-,28-,29+/m 548.26 15118545 CHEMBL448177 BXGC0044000 (3S)-2-Acetyl-4bbeta,7alpha,10abeta,12abeta-tetramethyl-7-ethyl-12alpha-acetoxy-3,4,4aalpha,4b,5,6,6aalpha,7,8,9,10,10a,10balpha,11,12,12a-hexadecahydrochrysene-3beta-ol C28H44O4 CIOKZTWWFZBCFL-YPKYTZCQSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1C[C@H](O)C(=C2)C(=O)C)C)OC(=O)C)C)C InChI=1S/C28H44O4/c1-8-25(4)11-9-12-26(5)21(25)10-13-27(6)22-14-20(31)19(17(2)29)16-28(22,7)24(15-23(26)27)32-18(3)30/h16,20-24,31H,8-15H2,1-7H3/t20-,21-,22-,23+,24-,25-,26-,27-,28+/m0/s1 [(1S,4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate 444.32 16744982 BXGC0044001 withaphysalin N C28H36O7 PGJRQHKPPYIVQE-BGDMQGTOSA-N CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)OC(=O)[C@]23[C@@H]1CC[C@H]3[C@H]1[C@H](CC2)[C@@]2(C)C(=O)CC[C@@H]([C@]32[C@@H](C1)O3)O InChI=1S/C28H36O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h15-18,20-22,30H,5-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,25+,26-,27-,28-/m1/s1 484.25 11752064 CHEMBL502237 BXGC0044002 Bryoamaride C36H54O12 QCAZYVAEXLGYLV-FQBWLROLSA-N OC[C@H]1O[C@@H](OC2=C[C@@H]3C(=CC[C@@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@H]([C@@H]3[C@@](C(=O)CCC(O)(C)C)(O)C)O)C)C(C2=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10-12,14-16H2,1-8H3/t18-,19-,21-,22+,25 (8S,9R,10R,13R,14S,16R,17R)-17-[(2S)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione 678.36 44584115 50370694 CHEMBL449483 BXGC0044003 Pinostilbenoside C21H24O8 IIISUZGWBIPYEJ-DXKBKAGUSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/c2cc(O)cc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O8/c1-27-16-9-13(8-14(23)10-16)3-2-12-4-6-15(7-5-12)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 404.15 23271974 BXGC0044004 Scutebarbatine Y C33H35NO7 PFWQIGHLLAXZMX-IWSWVWQKSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)OC(=O)c1ccccc1)C InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-30(37)24-13-9-17-34-19-24)27(32(21,25)3)40-29(36)23-11-6-5-7-12-23/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1 [(1R,2S,3R,4R,4aS,8aR)-1-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate 557.24 46929395 CHEMBL3577078 BXGC0044005 n.a C44H74O19 TVNGRDSDHVARNR-YAQVBUJKSA-N OC[C@@H]1O[C@H](OC[C@@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@H](C3)[C@H]3CC[C@H]4[C@]([C@@H]3CC2)(C)C[C@@H]([C@H](C4)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18- 906.48 BXGC0044006 n.a C55H48O24 QCPNXUWUMBAOMX-LEMYHIOJSA-O OC[C@H]1O[C@@H](Oc2c(oc3c4c2cc(=c2c(O)cc(c5c2=[O+][C@H](c2ccc(c(c2)O)O)[C@H]([C@@H]5c2c(O)cc(c5c2O[C@@H]([C@H](C5)O)c2ccc(c(c2)O)O)O)O)O)oc4cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C55H48O24/c1-72-36-9-20(10-37(73-2)44(36)67)51-53(79-55-48(71)47(70)45(68)38(17-56)76-55)23-14-35(74-33-11-21(57)12-34(75-51)39(23)33)40-29(63)16-31(65)42-43(46(69)50(78-54(40)42)19-4-6-25(59)28(62)8-19)41-30(64)15-26(60)22-13-32(66)49(77-52(22)4 1093.26 BXGC0044007 Cholesta-8(14)-ene-3beta,5alpha,6alpha,25-tetraol C27H46O4 CMHZEZSZYMDGID-PDEFXIAYSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@@H](O)CC1=C3[C@@](CC[C@H]21)(C)[C@H](CC3)[C@@H](CCCC(O)(C)C)C)C InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20,22-23,28-31H,6-16H2,1-5H3/t17-,18+,20-,22+,23+,25-,26-,27+/m1/s1 (3S,5R,6S,9S,10R,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol 434.34 11640639 BXGC0044008 Maackiain C16H12O5 HUKSJTUUSUGIDC-ZBEGNZNMSA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1 284.07 91510 CHEMBL334918 BXGC0044009 (-)-Guaia-1(10),11-dien-15,2-olide C15H22O2 RDYUBCVSUYWYDA-UHFFFAOYSA-N CC1CC2C3C1CC(CCC3C(=O)O2)C(=C)C InChI=1S/C15H22O2/c1-8(2)10-4-5-11-14-12(7-10)9(3)6-13(14)17-15(11)16/h9-14H,1,4-7H2,2-3H3 234.16 5317842 BXGC0044010 AIDS110384 C16H18O6 GEOBAHFMJINOOY-JJOCAMIUSA-N O=C1O[C@H](O)[C@@]23C(=C1)[C@@]1(C)CCC[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C InChI=1S/C16H18O6/c1-14-4-3-5-15(2)10(14)9(21-12(15)18)11-16(22-11)7(14)6-8(17)20-13(16)19/h6,9-11,13,19H,3-5H2,1-2H3/t9-,10+,11+,13-,14+,15-,16-/m0/s1 306.11 9817995 BXGC0044011 n.a C9H14O6 CVBPSUAJSKDJNU-MYINAIGISA-N CCOC(=O)[C@H]1CC(=O)[C@](O1)(O)[C@@H](O)C InChI=1S/C9H14O6/c1-3-14-8(12)6-4-7(11)9(13,15-6)5(2)10/h5-6,10,13H,3-4H2,1-2H3/t5-,6+,9-/m0/s1 218.08 BXGC0044012 Curculigosaponin D C42H70O14 GCXIZQFNXDSDHA-DRDDBMITSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)[C@H](O)C[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O14/c1-19(2)21(45)9-8-20(3)29-22(46)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)27(47)15-40(29,39)7)55-37-35(33(51)31(49)24(17-44)54-37)56-36-34(52)32(50)30(48)23(16-43)53-36/h19-20,22-37,43-44,46-52H,8-18H2,1-7H3/t20-,22+,23-,24- 798.48 101618897 BXGC0044013 (2S,3S)-2-(3,4,5-Trihydroxy-Phenyl)-Chroman-3,5,7-Triol C15H14O7 XMOCLSLCDHWDHP-WFASDCNBSA-N Oc1cc2O[C@@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)O)O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m0/s1 (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 306.07 10425234 CHEMBL130415 BXGC0044014 Morellinol C33H38O7 UWZMGTSPGQXAAP-VCHYOVAHSA-N OC/C(=C/CC12OC(C3C42Oc2c(C(=O)C4=CC(C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+ 546.26 5364072 BXGC0044015 D0Z3FX C22H22O13 AFBZFRQNKMLRPU-UFJVGALSSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C22H22O13/c1-32-20-10(26)5-11-13(15(20)28)16(29)21(19(33-11)7-2-3-8(24)9(25)4-7)35-22-18(31)17(30)14(27)12(6-23)34-22/h2-5,12,14,17-18,22-28,30-31H,6H2,1H3/t12-,14+,17+,18-,22+/m1/s1 494.11 5320434 CHEMBL483837 BXGC0044016 n.a C20H26O5 SALXTEMFWBBTBS-YPDCMUIKSA-N O[C@@H]1OC[C@]23[C@H]1C(C)(C)CC[C@@H]2OC(=O)[C@]12[C@H]3C=C[C@H](C1)C(=C)[C@H]2O InChI=1S/C20H26O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h4-5,11-16,21-22H,1,6-9H2,2-3H3/t11-,12-,13+,14-,15-,16-,19+,20-/m1/s1 346.18 72947454 CHEMBL3093769 BXGC0044017 Verapamil C27H38N2O4 SGTNSNPWRIOYBX-UHFFFAOYSA-N COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile 454.28 2520 DB00661 81939 CHEMBL6966 BXGC0044018 Schisantherin E C30H34O9 ZNXDFTKQSCEJGE-IZDNNGBCSA-N COc1cc2c(c(c1OC)OC)c1c(cc(c(c1OC)OC)O)C[C@@H]([C@]([C@@H]2OC(=O)c1ccccc1)(C)O)C InChI=1S/C30H34O9/c1-16-13-18-14-20(31)24(35-4)26(37-6)22(18)23-19(15-21(34-3)25(36-5)27(23)38-7)28(30(16,2)33)39-29(32)17-11-9-8-10-12-17/h8-12,14-16,28,31,33H,13H2,1-7H3/t16-,28+,30-/m0/s1 538.22 21672544 CHEMBL2313597 BXGC0044019 (R)-Reticuline C19H23NO4 BHLYRWXGMIUIHG-OAHLLOKOSA-N COc1ccc(cc1O)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1 (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 329.16 440586 CHEMBL401501 BXGC0044020 n.a C39H41NO12 IFGBTIWEAAHLBD-IRMQOXDISA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@](C[C@@H]([C@@H]1OC(=O)C)OC(=O)c1cccnc1)(C)O)OC(=O)c1ccccc1 InChI=1S/C39H41NO12/c1-23(41)47-22-38-30(50-33(43)25-13-8-6-9-14-25)19-28-31(51-34(44)26-15-10-7-11-16-26)39(38,52-36(28,3)4)37(5,46)20-29(32(38)48-24(2)42)49-35(45)27-17-12-18-40-21-27/h6-18,21,28-32,46H,19-20,22H2,1-5H3/t28-,29+,30+,31-,32+,37+,38-,39+/ 715.26 11017999 BXGC0044021 nauclefiline C20H20N2O2 TZNARHUZRAGMMF-AKDXWBRRSA-N C/C=C\1/COC=C2[C@H]1C[C@@H]1N(C2=O)CCc2c1[nH]c1c2cccc1 InChI=1S/C20H20N2O2/c1-2-12-10-24-11-16-15(12)9-18-19-14(7-8-22(18)20(16)23)13-5-3-4-6-17(13)21-19/h2-6,11,15,18,21H,7-10H2,1H3/b12-2-/t15-,18-/m0/s1 320.15 6438926 BXGC0044022 (S)-Cheilanthifoline C19H19NO4 FVXCQULKSPVRPK-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c2OCOc2cc1 InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 325.13 440582 BXGC0044023 8-Methylthio-1,7-tridecadiene-3,5,9,11-tetrayne C14H10S UXKZYARBTQKFQT-YPKPFQOOSA-N C=CC#CC#C/C=C(/C#CC#CC)\SC InChI=1S/C14H10S/c1-4-6-8-9-11-13-14(15-3)12-10-7-5-2/h4,13H,1H2,2-3H3/b14-13- (7Z)-8-methylsulfanyltrideca-1,7-dien-3,5,9,11-tetrayne 210.05 101415640 BXGC0044024 (-)-delta-selinene C15H24 VEGYMPQCXPVQJY-HNNXBMFYSA-N CC1=C2C=C(CC[C@@]2(CCC1)C)C(C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3/t15-/m0/s1 (8aS)-4,8a-dimethyl-6-propan-2-yl-2,3,7,8-tetrahydro-1H-naphthalene 204.19 12308845 BXGC0044025 n.a C29H44O5 QOMDKLJZJHBJPR-ZNVWUHHUSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CC=C([C@@H]2C(=O)O)C(=O)C)C)OC(=O)C)C)C InChI=1S/C29H44O5/c1-8-26(4)13-9-14-27(5)20(26)12-15-28(6)21-11-10-19(17(2)30)24(25(32)33)29(21,7)23(16-22(27)28)34-18(3)31/h10,20-24H,8-9,11-16H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,24+,26-,27-,28-,29+/m0/s1 (1R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1-carboxylic acid 472.32 16680126 CHEMBL227444 BXGC0044026 28-Norlup-20(29)-En-3Beta-17Beta-Diol C29H48O2 QMYGTTSPVRKRJP-SKEMKGFNSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)O InChI=1S/C29H48O2/c1-18(2)19-10-15-29(31)17-16-27(6)20(24(19)29)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h19-24,30-31H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29-/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,9-diol 428.37 15838686 CHEMBL488988 BXGC0044027 9-Methoxycamptothecin C21H18N2O5 XVMZDZFTCKLZTF-OAQYLSRUSA-N CC[C@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)OC InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m1/s1 378.12 5319413 BXGC0044028 2-METHYLNAPHTHALENE C11H10 QIMMUPPBPVKWKM-BJUDXGSMSA-N [11CH3]c1ccc2c(c1)cccc2 InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3/i1-1 2-methylnaphthalene 142.08 450699 BXGC0044029 n.a C15H26N2O DUUGVIKWQIWALC-XGUBFFRZSA-N O[C@@]12C[C@@H](CN3[C@H]2CCCC3)[C@@H]2N(C1)CCCC2 InChI=1S/C15H26N2O/c18-15-9-12(10-16-7-4-2-6-14(15)16)13-5-1-3-8-17(13)11-15/h12-14,18H,1-11H2/t12-,13+,14-,15-/m0/s1 250.2 BXGC0044030 n.a C21H24N2O4 XKJBZHFBVFIQRP-HTQHRXNMSA-N COC(=O)[C@@]12CC[C@@]34[C@H]5[C@@]2([C@H](CN5CC[C@@H]4O)C(=O)C3)c2c(N1)cccc2 InChI=1S/C21H24N2O4/c1-27-18(26)20-8-7-19-10-15(24)13-11-23(9-6-16(19)25)17(19)21(13,20)12-4-2-3-5-14(12)22-20/h2-5,13,16-17,22,25H,6-11H2,1H3/t13-,16+,17+,19-,20-,21+/m1/s1 368.17 BXGC0044031 sauchinone A C20H20O6 GMTJIWUFFXGFHH-RRROMXSMSA-N C[C@@H]1C[C@H]2C(=O)C=C3[C@]4([C@H]2[C@@H]([C@H]1C)c1cc2OCOc2cc1O4)OCO3 InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19-,20+/m1/s1 356.13 9975530 CHEMBL485780 BXGC0044032 2,3,5-Trimethylnaphthalene C13H14 JBXULKRNHAQMAS-UHFFFAOYSA-N Cc1cc2c(cc1C)cccc2C InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3 1,6,7-trimethylnaphthalene 170.11 16732 BXGC0044033 n.a C27H24O5 BSKGJESYXYEJPI-IUJWURMNSA-N Oc1ccc(cc1)/C=C/C1=CC(=O)C[C@@H]([C@H](C1)c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C27H24O5/c28-21-7-3-17(4-8-21)1-2-18-11-23(30)16-27(19-5-9-22(29)10-6-19)26(12-18)20-13-24(31)15-25(32)14-20/h1-11,13-15,26-29,31-32H,12,16H2/b2-1+/t26-,27-/m1/s1 428.16 BXGC0044034 6alpha-Phenyl-7beta,9-dihydroxy-6H-1,3-dioxolo[4,5-g][1]benzopyran-8(7H)-one C16H12O6 WVADKXWSLHLDCL-LSDHHAIUSA-N O[C@@H]1[C@H](Oc2c(C1=O)c(O)c1c(c2)OCO1)c1ccccc1 InChI=1S/C16H12O6/c17-12-11-9(6-10-16(13(11)18)21-7-20-10)22-15(14(12)19)8-4-2-1-3-5-8/h1-6,14-15,18-19H,7H2/t14-,15+/m0/s1 (6R,7R)-7,9-dihydroxy-6-phenyl-6,7-dihydro-[1,3]dioxolo[4,5-g]chromen-8-one 300.06 56666462 CHEMBL1802148 BXGC0044035 n.a C42H72O13 RWXIFXNRCLMQCD-OKJDFALESA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26+,27+,28+ 784.5 BXGC0044036 (2R)-3-methylbutan-2-ol C5H12O MXLMTQWGSQIYOW-RXMQYKEDSA-N C[C@H](C(C)C)O InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1 (2R)-3-methylbutan-2-ol 88.09 638099 BXGC0044037 chikusetsusaponin III C47H80O17 ZICDJKZDHVLVOD-HUGMCNGHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-42-39(64-41-38(57)35(54)33(52)26(19-48)61-41)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40/h10,23-42,48-58H,9,11-21H2,1-8H (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-[[(2S, 916.54 46173930 BXGC0044038 (1S,3R,5S)-1,7-Bis(4-Hydroxyphenyl)-1,5-Epoxy-3-Hydroxyheptane C19H22O4 MRIKNBIACKXKEJ-QYZOEREBSA-N Oc1ccc(cc1)CC[C@H]1C[C@@H](O)C[C@H](O1)c1ccc(cc1)O InChI=1S/C19H22O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-2,4-9,17-22H,3,10-12H2/t17-,18+,19+/m1/s1 (2S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol 314.15 71546307 CHEMBL2398582 BXGC0044039 Pomiferin D C20H30O FRUWBKBEMLVDRP-XKGZKEIXSA-N O[C@H]1CC(C)(C)[C@H]2[C@@](C1)(C)c1ccc(cc1CC2)C(C)C InChI=1S/C20H30O/c1-13(2)14-6-8-17-15(10-14)7-9-18-19(3,4)11-16(21)12-20(17,18)5/h6,8,10,13,16,18,21H,7,9,11-12H2,1-5H3/t16-,18-,20+/m0/s1 (3S,4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol 286.23 101635445 BXGC0044040 NONAHEXACONTANOIC ACID C69H138O2 KTUPKHQFSAAMEE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C69H138O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63-64-65-66-67-68-69(70)71/h2-68H2,1H3,(H,70,71) nonahexacontanoic acid 999.07 38626 BXGC0044041 Guangsangon F C40H36O10 HNNIXYTUWPZPLH-HDFDYGMTSA-N CC1=C[C@@H](c2ccc(c(c2)[C@H]2Oc3cc(O)ccc3C(=O)[C@@H]2O)O)[C@@H]([C@H](C1)c1ccc(cc1O)O)C(=O)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C40H36O10/c1-19-14-27(20-4-10-30(43)29(16-20)39-38(48)37(47)24-8-6-22(42)18-33(24)49-39)34(28(15-19)23-7-5-21(41)17-31(23)44)36(46)26-9-11-32-25(35(26)45)12-13-40(2,3)50-32/h4-14,16-18,27-28,34,38-39,41-45,48H,15H2,1-3H3/t27-,28+,34-,38-,39+/m0/s (2R,3R)-2-[5-[(1R,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one 676.23 12137388 BXGC0044042 ranunculin C11H16O8 TYWXNGXVSZRXNA-NVZSGMJQSA-N OC[C@H]1O[C@@H](OC[C@@H]2C=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1 (2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one 276.08 441581 BXGC0044043 n.a C16H11NO4 QNYCOKSQLWQILU-NVNXTCNLSA-N O=C1C=CC(=C/C=c/2\oc(=O)c3c([nH]2)ccc(c3)O)C=C1 InChI=1S/C16H11NO4/c18-11-4-1-10(2-5-11)3-8-15-17-14-7-6-12(19)9-13(14)16(20)21-15/h1-9,17,19H/b15-8- (2Z)-6-hydroxy-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-3,1-benzoxazin-4-one 281.07 BXGC0044044 laurolitsine C18H19NO4 KYVJVURXKAZJRK-UHFFFAOYSA-N COc1cc2c(cc1O)CC1c3c2c(OC)c(O)cc3CCN1 InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3 1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol 313.13 628557 BXGC0044045 n.a C15H20O2 YYXXGJKFOHXSML-QEJZJMRPSA-N O=C1C=C[C@@H]2[C@@]3(C1=CCC[C@]3(C)OC2(C)C)C InChI=1S/C15H20O2/c1-13(2)12-8-7-11(16)10-6-5-9-14(3,17-13)15(10,12)4/h6-8,12H,5,9H2,1-4H3/t12-,14-,15-/m0/s1 232.15 BXGC0044046 Calyxin J C42H38O9 VIDHFKRYBXNWLN-OMQYIVAFSA-N COc1cc2O[C@@H](c3ccc(cc3)O)[C@H]3[C@H](c2c2c1C(=O)CC(O2)c1ccc(cc1)O)C[C@@H](O[C@@H]3c1ccc(cc1)O)CCc1ccc(cc1)O InChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32-,34?,38- 686.25 11765183 CHEMBL510115 BXGC0044047 FUKANEDONE A C25H34O5 KIPSERMYRVHHGN-RYEZDNFWSA-N COc1ccc(c(c1)O)C(=O)[C@H]1C(=O)O[C@]([C@@H]1C)(C)CC/C=C(/CCC=C(C)C)\C InChI=1S/C25H34O5/c1-16(2)9-7-10-17(3)11-8-14-25(5)18(4)22(24(28)30-25)23(27)20-13-12-19(29-6)15-21(20)26/h9,11-13,15,18,22,26H,7-8,10,14H2,1-6H3/b17-11+/t18-,22+,25-/m1/s1 (3S,4R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-(2-hydroxy-4-methoxybenzoyl)-4,5-dimethyloxolan-2-one 414.24 11315966 CHEMBL517844 BXGC0044048 3'-(3-(2-chloroethyl)-3-nitrosoureido)-2',3'-dideoxy-5-fluorouridine C12H15ClFN5O6 AQMNBSBCJPFTAD-DJLDLDEBSA-N ClCCN(C(=N[C@H]1C[C@@H](O[C@@H]1CO)n1cc(F)c(nc1=O)O)O)N=O InChI=1S/C12H15ClFN5O6/c13-1-2-19(17-24)12(23)15-7-3-9(25-8(7)5-20)18-4-6(14)10(21)16-11(18)22/h4,7-9,20H,1-3,5H2,(H,15,23)(H,16,21,22)/t7-,8+,9+/m0/s1 1-(2-chloroethyl)-3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea 379.07 126040 BXGC0044049 5,7-dihydrocoumarin C9H10O2 TUCYOPUMAOACER-UHFFFAOYSA-N O=c1ccc2c(o1)CCCC2 InChI=1S/C9H10O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h5-6H,1-4H2 5,6,7,8-tetrahydrochromen-2-one 150.07 3964390 CHEMBL465435 BXGC0044050 Ulmoprenol C30H50O OMSQHPKNHFHAKB-NVRDDEHMSA-N OCC(C(=C)C)C/C=C(/CC/C=C(\CC/C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)\C InChI=1S/C30H50O/c1-24(2)13-9-14-26(5)15-10-16-27(6)17-11-18-28(7)19-12-20-29(8)21-22-30(23-31)25(3)4/h13,15,17,19,21,30-31H,3,9-12,14,16,18,20,22-23H2,1-2,4-8H3/b26-15+,27-17-,28-19-,29-21+ (4E,8Z,12Z,16E)-5,9,13,17,21-pentamethyl-2-prop-1-en-2-yldocosa-4,8,12,16,20-pentaen-1-ol 426.39 5315119 BXGC0044051 n.a C33H50O7 FNORVRUYDMBCID-WHCWAQRPSA-N CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@@H](C(O)(C)C)O InChI=1S/C33H50O7/c1-18(34)39-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(40-28(19)38-9)27(36)30(4,5)37/h11,13,15,19-21,23-24,26-28,36-37H,10,12,14,16-17H2,1-9H3/t19-,20-,21-,23+,24-,26+,27-,28+,31-,32+,33-/m0/s1 558.36 BXGC0044052 Blestrianol B C37H32O7 CEJUIYUILHHHHJ-UHFFFAOYSA-N COc1cc(O)c(c2c1c1cc(c(cc1CC2)O)c1c(O)cc(c2c1CCc1c2ccc(c1)O)OC)Cc1ccc(cc1)O InChI=1S/C37H32O7/c1-43-33-17-31(41)28(13-19-3-7-22(38)8-4-19)25-10-5-21-15-30(40)29(16-27(21)37(25)33)35-26-11-6-20-14-23(39)9-12-24(20)36(26)34(44-2)18-32(35)42/h3-4,7-9,12,14-18,38-42H,5-6,10-11,13H2,1-2H3 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 588.21 14863075 BXGC0044053 3beta-Acetoxy-20alpha,21alpha-epoxy-5alpha-taraxastane-22alpha-ol C32H52O4 LGUFRNVPYARPAL-SLBKIKPBSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]1O)C)C)C InChI=1S/C32H52O4/c1-18-24-20-10-11-22-28(5)14-13-23(35-19(2)33)27(3,4)21(28)12-15-31(22,8)30(20,7)17-16-29(24,6)25(34)26-32(18,9)36-26/h18,20-26,34H,10-17H2,1-9H3/t18-,20+,21-,22+,23-,24+,25-,26+,28-,29+,30+,31+,32-/m0/s1 500.39 21606542 BXGC0044054 n.a C33H40O20 XNYIPTHIAOGMDO-MJTSCKTOSA-O OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC[C@@H]3O[C@H](Oc4cc5c(O)cc(cc5[o+]c4c4ccc(cc4)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O20/c34-8-18-21(38)24(41)27(44)31(51-18)47-9-19-22(39)25(42)28(45)32(52-19)48-10-20-23(40)26(43)29(46)33(53-20)50-17-7-14-15(37)5-13(36)6-16(14)49-30(17)11-1-3-12(35)4-2-11/h1-7,18-29,31-34,38-46H,8-10H2,(H2-,35,36,37)/p+1/t18-,19-,20-,21-, 758.23 BXGC0044055 n.a C34H24O8 DOOVTZTXRIPBEP-UHFFFAOYSA-N CCCc1cc(O)c2c3c1c1c(CCC)cc(c4c1c1c3c3c(C2=O)c(O)cc(c3c2c1c(C4=O)c(O)cc2O)O)O InChI=1S/C34H24O8/c1-3-5-11-7-13(35)23-27-19(11)20-12(6-4-2)8-14(36)24-28(20)32-30-22(16(38)10-18(40)26(30)34(24)42)21-15(37)9-17(39)25(33(23)41)29(21)31(27)32/h7-10,35-40H,3-6H2,1-2H3 560.15 BXGC0044056 n.a C20H20O5 RHPWNQNFQVSRFS-UHFFFAOYSA-N O=C(c1ccc2c(c1O)CCC(O2)(C)C)C=Cc1ccc(c(c1)O)O InChI=1S/C20H20O5/c1-20(2)10-9-14-18(25-20)8-5-13(19(14)24)15(21)6-3-12-4-7-16(22)17(23)11-12/h3-8,11,22-24H,9-10H2,1-2H3 340.13 BXGC0044057 Lycorenine C18H23NO4 VHYYSQODIQWPDO-OEWOMKROSA-N COc1cc2C3[C@@H](CC=C4[C@H]3N(C)CC4)OC(c2cc1OC)O InChI=1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/t13-,16?,17-,18?/m1/s1 (5aR,11cS)-9,10-dimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol 317.16 44202119 CHEMBL1885951 BXGC0044058 Crocetin C20H24O4 PANKHBYNKQNAHN-MQQNZMFNSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid 328.17 5281232 50269617 CHEMBL464792 BXGC0044059 cyclopamine C27H41NO2 QASFUMOKHFSJGL-YQVODBNLSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC2=C(C)[C@@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27+/m0/s1 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol 411.31 86287406 BXGC0044060 Crocetin C20H24O4 PANKHBYNKQNAHN-MQQNZMFNSA-L C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)[O-])/C)/C)/C=C/C=C(/C(=O)[O-])\C InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 326.15 25244519 BXGC0044061 n.a C24H32O4 ATLJNLYIJOCWJE-GBXHWQOESA-N O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16-,17+,18-,19-,20-,22+,23-,24-/m1/s1 384.23 70684536 CHEMBL2069026 BXGC0044062 (2E,8Z)-9-(2-Furyl)-2,8-nonadiene-4,6-diyne-1-ol acetate C15H12O3 KQELYEKOTPXIHM-ZPNWEIAESA-N CC(=O)OC/C=C/C#CC#C/C=C\c1ccco1 InChI=1S/C15H12O3/c1-14(16)17-12-8-6-4-2-3-5-7-10-15-11-9-13-18-15/h6-11,13H,12H2,1H3/b8-6+,10-7- [(2E,8Z)-9-(furan-2-yl)nona-2,8-dien-4,6-diynyl] acetate 240.08 101142680 BXGC0044063 (+)-dehydroxycubebin C20H20O5 VJRFPARLIPMNRA-HZPDHXFCSA-N O1C[C@H]([C@@H](C1)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-3-17-19(24-11-22-17)7-13(1)5-15-9-21-10-16(15)6-14-2-4-18-20(8-14)25-12-23-18/h1-4,7-8,15-16H,5-6,9-12H2/t15-,16-/m1/s1 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl]-1,3-benzodioxole 340.13 14183776 BXGC0044064 goitrin C5H7NOS UZQVYLOFLQICCT-UHFFFAOYSA-N SC1=NCC(O1)C=C InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8) 5-ethenyl-1,3-oxazolidine-2-thione 129.02 3034683 CHEMBL508652 BXGC0044065 3-Acetylbetulinic Acid C32H50O4 ACWNTJJUZAIOLW-BWXYOZBYSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C InChI=1S/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23-,24+,25-,26+,29-,30+,31+,32-/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 498.37 10300534 50103967 CHEMBL312687 BXGC0044066 7-glucosyltricin C23H24O12 JGXFMIJHKASCIZ-LDBVRRDLSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 5322022 BXGC0044067 7-methoxy-9,10-dihydrophenanthrene-2,4-diol C15H14O3 WWIKJVHFHYAUTF-UHFFFAOYSA-N COc1ccc2c(c1)CCc1c2c(O)cc(c1)O InChI=1S/C15H14O3/c1-18-12-4-5-13-9(7-12)2-3-10-6-11(16)8-14(17)15(10)13/h4-8,16-17H,2-3H2,1H3 7-methoxy-9,10-dihydrophenanthrene-2,4-diol 242.09 11615663 BXGC0044068 Hederasaponin F C48H78O20S YAWJHQZYFGHLSY-VYEWMGKISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)OS(=O)(=O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20S/c1-22-30(50)32(52)35(55)40(63-22)66-38-25(20-49)64-39(37(57)34(38)54)62-21-26-31(51)33(53)36(56)41(65-26)67-42(58)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(68-69(59,60)61)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy- 1006.48 10011251 CHEMBL509910 BXGC0044069 germacrene D C15H24 GAIBLDCXCZKKJE-BZXLUOIMSA-N C/C/1=C/CCC(=C)/C=C\C(CC1)C(C)C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8-,14-7- (1Z,6Z)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene 204.19 5373727 BXGC0044070 3beta-[(2,6-Dideoxy-3-O-methyl-4-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-16beta-acetoxy-14-hydroxy-5beta,14beta-card-20(22)-enolide C38H58O14 ITYAEKHTQKSNBZ-YSVTVYQFSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21-,22+,23+,24 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclo 738.38 51351560 BXGC0044071 1alpha,3beta-Dihydroxy-4alpha,5alpha-bis(galloyloxy)cyclohexanecarboxylic acid C21H20O14 SKUCQDOSGKINGP-COESMTMPSA-N O[C@@H]1C[C@@](O)(C[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17+,21-/m1/s1 (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid 496.09 13270012 CHEMBL483230 BXGC0044072 Claulansine A C19H19NO3 BIWQWCSZUHZNDV-YJBOKZPZSA-N COc1c2C[C@@H]3O[C@H](c2cc2c1[nH]c1c2cccc1)OC3(C)C InChI=1S/C19H19NO3/c1-19(2)15-9-12-13(18(22-15)23-19)8-11-10-6-4-5-7-14(10)20-16(11)17(12)21-3/h4-8,15,18,20H,9H2,1-3H3/t15-,18-/m0/s1 309.14 57409447 CHEMBL2035830 BXGC0044073 ACMC-1CIAC C15H12O3 JUMSUVHHUVPSOY-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)C=Cc1ccccc1 InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H 1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one 240.08 344530 BXGC0044074 n.a C29H48O RSMKYRDCCSNYFM-ZBNQVYKFSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24-,25+,26+,27+,28-,29+/m1/s1 412.37 BXGC0044075 Macrathoin F C26H26O12 VEBNYMXKXIIGFX-KBXRYBNXSA-N COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(c(c2)O)O)C(C(C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+ methyl 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate 530.14 5319161 50386893 CHEMBL2048502 BXGC0044076 3-[(E)-3-Hydroxy-4-methoxybenzylidene]-6,7-dimethoxy-2,3-dihydro-4H-1-benzopyran-4-one C19H18O6 MVRMZYSAVJUULH-WUXMJOGZSA-N COc1ccc(cc1O)/C=C/1\COc2c(C1=O)cc(c(c2)OC)OC InChI=1S/C19H18O6/c1-22-15-5-4-11(7-14(15)20)6-12-10-25-16-9-18(24-3)17(23-2)8-13(16)19(12)21/h4-9,20H,10H2,1-3H3/b12-6+ (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6,7-dimethoxychromen-4-one 342.11 44475180 BXGC0044077 L-Erythro-3-Hydroxyasparate C4H7NO5 YYLQUHNPNCGKJQ-NHYDCYSISA-N OC(=O)[C@@H]([C@@H](C(=O)O)N)O InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1 (2S,3R)-2-amino-3-hydroxybutanedioic acid 149.03 14463 DB03640 BH2 50055467 CHEMBL3317781 BXGC0044078 MLS002703042 C29H40O10 PYYBXMVTBWYBDY-LERWJUDQSA-N O=C1OCC23CC(O)C(=CC2OC2C4(C3(C)C(OC(=O)/C=C/C=CC(OCC(C(C1)C)O)C(O)C)C2)CO4)C InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5?,8-6+ 548.26 45280820 BXGC0044079 artabonatine D C18H13NO4 CXPABOHANFIQBK-UHFFFAOYSA-N COc1ccc2c3c1c1ccccc1C(=O)c3nc(c2OC)O InChI=1S/C18H13NO4/c1-22-12-8-7-11-14-13(12)9-5-3-4-6-10(9)16(20)15(14)19-18(21)17(11)23-2/h3-8H,1-2H3,(H,19,21) 307.08 11088112 BXGC0044080 Scutellarin C21H18O12 DJSISFGPUUYILV-ZFORQUDYSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 462.08 185617 50242284 CHEMBL487805 BXGC0044081 Scutellarin C21H18O12 DJSISFGPUUYILV-ZFORQUDYSA-M OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)[O-])[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate 461.07 29927686 BXGC0044082 n.a C21H14O13 PINOVIBSSNQWAW-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)C(=O)Oc1cc(O)c(c(c1)O)O)O)Oc1cc(cc(c1O)O)C(=O)O InChI=1S/C21H14O13/c22-11-3-8(20(31)34-15-4-7(19(29)30)2-12(23)18(15)28)1-10(16(11)26)21(32)33-9-5-13(24)17(27)14(25)6-9/h1-6,22-28H,(H,29,30) 474.04 BXGC0044083 dissectolide A C19H24O6 LGLJIBDNZYKDFW-CFGJZDLSSA-N O=C1C[C@@H](C(=C)C)[C@H]2[C@@]([C@H](C1)O)(O)[C@@H]1[C@@H]3C(=C2)C(=O)O[C@@H]3C[C@]1(C)O InChI=1S/C19H24O6/c1-8(2)10-4-9(20)5-14(21)19(24)12(10)6-11-15-13(25-17(11)22)7-18(3,23)16(15)19/h6,10,12-16,21,23-24H,1,4-5,7H2,2-3H3/t10-,12-,13+,14-,15+,16+,18-,19-/m0/s1 348.16 21674234 CHEMBL486812 BXGC0044084 n.a C24H30O6 PLUVNRYSRSASIH-JADVLZJKSA-N C/C=C(/C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)C(=C)C)c1c(C2=O)occ1C)\C InChI=1S/C24H30O6/c1-8-13(4)23(27)29-17-10-9-16-19(25)20-18(14(5)11-28-20)21(24(16,7)15(17)6)30-22(26)12(2)3/h8,11,15-17,21H,2,9-10H2,1,3-7H3/b13-8+/t15-,16+,17-,21+,24+/m0/s1 414.2 BXGC0044085 mutangin C35H40O11 DRSUFQXLYTXQGX-HDWLWNEUSA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)C)C(O2)(C)C InChI=1S/C35H40O11/c1-20-17-27(42-21(2)36)30(44-23(4)38)34(19-41-31(39)24-13-9-7-10-14-24)28(45-32(40)25-15-11-8-12-16-25)18-26-29(43-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/m1/s1 636.26 44419602 CHEMBL220589 BXGC0044086 5,6-Dihydroxy-3,7-dimethoxyflavone C17H14O6 ROUBTGBVCGLQRT-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)OC)O)c1ccccc1 InChI=1S/C17H14O6/c1-21-11-8-10-12(14(19)13(11)18)15(20)17(22-2)16(23-10)9-6-4-3-5-7-9/h3-8,18-19H,1-2H3 5,6-dihydroxy-3,7-dimethoxy-2-phenylchromen-4-one 314.08 44259724 CHEMBL2269544 BXGC0044087 Uridine C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 244.07 6029 DB02745 URI 50088517 CHEMBL100259 BXGC0044088 Taccalonolide Ab C34H44O14 RBNQHZWCHFIXOW-UUXMOSEOSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H]1[C@H](C)C=C4[C@]([C@@H]1[C@@H]3O)(C)[C@](C)(O)C(=O)O4)[C@@H](O)C(=O)[C@@]1([C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C1)O InChI=1S/C34H44O14/c1-11-9-16-31(6,33(8,42)29(41)48-16)21-18(11)30(5)19(23(21)39)17-20(25(44-12(2)35)27(30)45-13(3)36)32(7)28(46-14(4)37)24-15(47-24)10-34(32,43)26(40)22(17)38/h9,11,15,17-25,27-28,38-39,42-43H,10H2,1-8H3/t11-,15+,17+,18+,19-,20-,21+,22-,2 676.27 53474203 CHEMBL1821846 BXGC0044089 Cistanoside F C21H30O13 HVAKBFZHBXGTJU-BYJQROIYSA-N OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1OC(=O)CCc1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H30O13/c1-8-14(26)15(27)16(28)21(31-8)34-19-17(29)20(30)32-12(7-22)18(19)33-13(25)5-3-9-2-4-10(23)11(24)6-9/h2,4,6,8,12,14-24,26-30H,3,5,7H2,1H3/t8-,12+,14+,15+,16+,17+,18+,19+,20?,21-/m0/s1 [(2R,3R,4R,5R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)propanoate 490.17 11968362 BXGC0044090 dioscin C45H72O16 VNONINPVFQTJOC-IOJPLSKKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3(C4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 159860 BXGC0044091 12-O-Cinnamoyl-20-O-ikemaoyl sarcostin C37H50O8 WGYDVYMQYWRILT-VNQFYJJGSA-N O=C(O[C@@H]1CC2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@@](O)(CC2)C(OC(=O)/C=C(/C(C)C)\C)C)O)O)O)/C=C/c1ccccc1 InChI=1S/C37H50O8/c1-23(2)24(3)20-32(40)44-25(4)35(41)18-19-37(43)34(35,6)30(45-31(39)13-12-26-10-8-7-9-11-26)22-29-33(5)16-15-28(38)21-27(33)14-17-36(29,37)42/h7-14,20,23,25,28-30,38,41-43H,15-19,21-22H2,1-6H3/b13-12+,24-20+/t25?,28-,29?,30+,33-,34+,35+, 1-[(3S,8S,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl (E)-3,4-dimethylpent-2-enoate 622.35 5315901 BXGC0044092 Daminozide C6H12N2O3 NOQGZXFMHARMLW-UHFFFAOYSA-N CN(N=C(CCC(=O)O)O)C InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid 160.08 15331 DZA 50395076 CHEMBL2164243 BXGC0044093 2-Deacetyl-5-decinnamatetaxagifine C26H36O11 HOVZKJLKUYBNDD-DELXVENHSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(O)[C@@]3(C)CO[C@]2(C)C(=O)C[C@H]3[C@H]([C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)O)O InChI=1S/C26H36O11/c1-11-16(30)9-18(35-12(2)27)24(6)19(11)20(32)15-8-17(31)25(7)26(33,23(15,5)10-34-25)22(37-14(4)29)21(24)36-13(3)28/h15-16,18-22,30,32-33H,1,8-10H2,2-7H3/t15-,16-,18-,19-,20+,21-,22-,23-,24+,25+,26-/m0/s1 524.23 14866182 BXGC0044094 N-[2-(4-Methoxyphenyl)Ethyl]Benzamide C16H17NO2 RAOWOXJDGFFKKD-UHFFFAOYSA-N COc1ccc(cc1)CCN=C(c1ccccc1)O InChI=1S/C16H17NO2/c1-19-15-9-7-13(8-10-15)11-12-17-16(18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18) N-[2-(4-methoxyphenyl)ethyl]benzamide 255.13 3083797 CHEMBL1497400 BXGC0044095 n.a C48H80O3 DQNQHBPMYYLQDU-FMWRQUASSA-N CCCCC[C@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]23[C@H]([C@@H]1C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C InChI=1S/C48H80O3/c1-9-10-17-20-41-42(50-41)21-18-15-13-11-12-14-16-19-22-44(49)51-40-28-30-47-33-48(47)32-31-45(7)38(36(5)24-23-35(4)34(2)3)27-29-46(45,8)43(48)26-25-39(47)37(40)6/h15,18,34,36-43H,4,9-14,16-17,19-33H2,1-3,5-8H3/b18-15-/t36-,37+,38-,39+,4 704.61 BXGC0044096 Clematiunicinoside E C76H124O39 FICAKDVNAHFTMY-JYHFIEJESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([ InChI=1S/C76H124O39/c1-27-40(81)46(87)52(93)64(103-27)111-58-33(22-78)106-62(55(96)49(58)90)101-25-35-44(85)48(89)54(95)67(109-35)115-70(99)76-18-16-71(3,4)20-30(76)29-10-11-38-73(7)14-13-39(72(5,6)37(73)12-15-75(38,9)74(29,8)17-19-76)110-69-61(42(83)31(8 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[( 1660.77 11994185 50322744 CHEMBL1171454 BXGC0044097 PTQFIYQNKVSVGM-QRVBRYPASA-N C19H26O2 PTQFIYQNKVSVGM-QRVBRYPASA-N O=C1C[C@H]2[C@@](C)(O)CCC[C@@]2(c2c1cc(cc2)C(C)C)C InChI=1S/C19H26O2/c1-12(2)13-6-7-15-14(10-13)16(20)11-17-18(15,3)8-5-9-19(17,4)21/h6-7,10,12,17,21H,5,8-9,11H2,1-4H3/t17-,18-,19+/m1/s1 (1S,4aS,10aR)-1-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 286.19 91884799 BXGC0044098 Lupenone C30H48O GRBHNQFQFHLCHO-BHMAJAPKSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 424.37 92158 50241944 CHEMBL486393 BXGC0044099 (+)-Picrasin B C21H28O6 GESOKLRVLMVNMO-FIFUNIKPSA-N COC1=C(C)C2CC(=O)OC3[C@@]2(C(C1=O)[C@]1(C)C(C3)C(C)CC(C1=O)O)C InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9?,11?,12?,13?,14?,18?,20-,21+/m1/s1 376.19 362582 BXGC0044100 Gnidilatidin C37H44O10 CGSGRJNIABXQJQ-NSCQCFIPSA-N CCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1 InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,26+, 648.29 5358691 CHEMBL504425 BXGC0044101 n.a C12H14O8 PKCGDMKATCKBQD-ZFNBHVESSA-N O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1cc(ccc1O)C(=O)O InChI=1S/C12H14O8/c13-6-2-1-5(11(17)18)3-8(6)20-12-10(16)9(15)7(14)4-19-12/h1-3,7,9-10,12-16H,4H2,(H,17,18)/t7-,9-,10+,12-/m0/s1 286.07 BXGC0044102 n.a C20H28O5 BNWIGXGAONVBGL-MRAULBJFSA-N CC(CC(=O)O[C@@H]1c2c(C)coc2[C@@H]([C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)O)C InChI=1S/C20H28O5/c1-10(2)8-14(22)25-19-15-11(3)9-24-18(15)17(23)16-13(21)7-6-12(4)20(16,19)5/h9-10,12,16-17,19,23H,6-8H2,1-5H3/t12-,16+,17+,19+,20+/m0/s1 348.19 BXGC0044103 2,4,5-Trimethoxybenzoic acid C10H12O5 KVZUCOGWKYOPID-UHFFFAOYSA-N COc1cc(C(=O)O)c(cc1OC)OC InChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12) 2,4,5-trimethoxybenzoic acid 212.07 10276 BXGC0044104 Sigmoidin F C25H26O6 WPVMLODCRMLWMB-HXUWFJFHSA-N CC(=CCc1c(cc2c(c1O)OC(C=C2)(C)C)[C@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H26O6/c1-13(2)5-6-16-17(9-14-7-8-25(3,4)31-24(14)23(16)29)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3/t20-/m1/s1 (2R)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one 422.17 164215 50212398 CHEMBL229222 BXGC0044105 Calyxin A C35H34O8 QFJRXXRSLNGSSQ-UCLDVTQQSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccc(cc1)O InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)19-10-24-7-16-28(38)17-8-24)25(11-2-22-3-12-26(36)13-4-22)20-29(39)18-9-23-5-14-27(37)15-6-23/h2-8,10-17,19,21,25,29,36-39,41-42H,9,18,20H2,1H3/b11-2+,19-10+/t25-,29-/m0/s1 (E)-1-[2,4-dihydroxy-3-[(E,3R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 582.23 10817087 CHEMBL504530 BXGC0044106 Saponarin C27H30O18 NMNPSVZZFDIDBI-SRAYOCCYSA-N OC[C@H]1O[C@@H](Oc2c(O)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)c(c3c2oc(c2ccc(cc2)O)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O18/c28-5-9-12(31)16(35)19(38)26(41-9)44-24-15(34)11-14(33)18(37)22(7-1-3-8(30)4-2-7)43-23(11)25(21(24)40)45-27-20(39)17(36)13(32)10(6-29)42-27/h1-4,9-10,12-13,16-17,19-20,26-32,34-40H,5-6H2/t9-,10-,12-,13-,16+,17+,19-,20-,26+,27+/m1/s1 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one 642.14 44566546 50250468 BXGC0044107 n.a C55H34O35 BIYPYXJXGSXGNF-GOLJCBCASA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc4c5c2c(c1O)oc(=O)c5cc(c4O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O InChI=1S/C55H34O35/c56-17-1-10(2-18(57)30(17)62)49(75)89-46-43-25(9-82-50(76)11-3-19(58)31(63)37(69)26(11)27-13(52(78)86-43)7-23(35(67)38(27)70)83-41-15(48(73)74)5-20(59)32(64)39(41)71)85-55(81)47(46)90-54(80)16-6-21(60)33(65)40(72)42(16)84-24-8-14-29-28- 1254.09 BXGC0044108 n.a C18H22O5 WDYBZQLVYRBSPT-KWJFTQLXSA-N CC1=CC(=O)[C@]2([C@H]1CC(=O)[C@@]1([C@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C InChI=1S/C18H22O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h5,8-9,12-15,21H,6H2,1-4H3/t8-,9+,12-,13+,14-,15+,17-,18+/m1/s1 318.15 129416157 BXGC0044109 n.a C34H22O22 IQHIEHIKNWLKFB-YRUXTXJMSA-N O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25+,26-,27+,34+/m0/s1 782.06 BXGC0044110 7-hexadecenoic acid C16H30O2 PJHOFUXBXJNUAC-UHFFFAOYSA-N CCCCCCCCC=CCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-15H2,1H3,(H,17,18) hexadec-7-enoic acid 254.22 543268 BXGC0044111 n.a C30H18O10 HITDPRAEYNISJU-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2c1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)O InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)18-12-40-30-25(22(35)10-23(36)27(30)29(18)38)17-7-14(3-6-20(17)33)19-11-39-24-9-16(32)8-21(34)26(24)28(19)37/h1-12,31-36H 538.09 BXGC0044112 n.a C29H48O3 RUXQTPOFIWOKQP-DXJWYNKTSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2[C@H](O)C=C2[C@]1(C)C(=O)C[C@@H](C2)O)C InChI=1S/C29H48O3/c1-7-19(17(2)3)9-8-18(4)22-10-11-23-27-24(12-13-28(22,23)5)29(6)20(15-25(27)31)14-21(30)16-26(29)32/h15,17-19,21-25,27,30-31H,7-14,16H2,1-6H3/t18-,19-,21-,22-,23-,24+,25-,27-,28-,29+/m1/s1 444.36 BXGC0044113 5-octadecenoic acid C18H34O2 LKOVPWSSZFDYPG-WUKNDPDISA-N CCCCCCCCCCCCCCC/C=C/C(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+ (E)-octadec-2-enoic acid 282.26 5282750 CHEMBL4292703 BXGC0044114 n.a C56H42O12 HEIKOEZNFLUAEJ-JHKGRLGISA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc3c(c2[C@@H]2[C@H]1c1c([C@H]2c2ccc(cc2)O)c(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O)[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)48-40(66)24-42-50(54(48)51(43)52)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-2 906.27 10795822 BXGC0044115 2-beta-benzoyloxy Ejpa-2 C35H40O11 NDGSLRUFUIEVLM-HDWLWNEUSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C InChI=1S/C35H40O11/c1-20-17-27(44-31(39)24-13-9-7-10-14-24)30(43-23(4)38)34(19-41-21(2)36)28(45-32(40)25-15-11-8-12-16-25)18-26-29(42-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/m1/s1 636.26 10461751 50221873 CHEMBL412737 BXGC0044116 Conyzatin C20H20O9 WFUOMXZWZFSZEM-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1oc2c(OC)c(O)cc(c2c(=O)c1OC)O InChI=1S/C20H20O9/c1-24-12-6-9(7-13(25-2)18(12)27-4)16-20(28-5)15(23)14-10(21)8-11(22)17(26-3)19(14)29-16/h6-8,21-22H,1-5H3 5,7-dihydroxy-3,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 404.11 13916282 BXGC0044117 Iso-tert-O-methylbyakangelicin C18H20O7 FDELMZACGNNYPY-UHFFFAOYSA-N COc1c2occc2c(c2c1oc(=O)cc2)OCC(C(OC)(C)C)O InChI=1S/C18H20O7/c1-18(2,22-4)12(19)9-24-14-10-5-6-13(20)25-16(10)17(21-3)15-11(14)7-8-23-15/h5-8,12,19H,9H2,1-4H3 4-(2-hydroxy-3-methoxy-3-methylbutoxy)-9-methoxyfuro[3,2-g]chromen-7-one 348.12 102165492 BXGC0044118 DALRUBONE C19H18O4 QYSRVJCZEMMWKO-CCEZHUSRSA-N COC1=C(C)C(=O)C(C(=O)/C/1=C/1\C=Cc2c(O1)cccc2)(C)C InChI=1S/C19H18O4/c1-11-16(22-4)15(18(21)19(2,3)17(11)20)14-10-9-12-7-5-6-8-13(12)23-14/h5-10H,1-4H3/b15-14+ 310.12 10380681 CHEMBL464402 BXGC0044119 n.a C20H32O3 POQLUTMXUBSNEN-ULFLFZEMSA-N C=C[C@@]1(C)CC[C@@H]2[C@@](O1)(C)CC[C@H]1[C@]2(C)CCC[C@]1(C)C(=O)O InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)/t14-,15-,17-,18-,19-,20+/m0/s1 320.24 BXGC0044120 16,23-oxidoalisol B C30H46O4 ZMEUSLGYHAOCDR-SLGDLKFASA-N O[C@H]1CC2=C3[C@H](C)C[C@H](O[C@H]3C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@H]1OC1(C)C InChI=1S/C30H46O4/c1-16-13-19(25-27(4,5)34-25)33-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/m1/s1 470.34 9847547 BXGC0044121 Licorice glycoside A C36H38O16 BYQKEKUAWGGZTQ-PMIHXJGWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H38O16/c1-47-27-14-20(5-12-25(27)40)6-13-29(42)48-17-36(46)18-49-35(33(36)45)52-32-31(44)30(43)28(16-37)51-34(32)50-22-8-2-19(3-9-22)4-11-24(39)23-10-7-21(38)15-26(23)41/h2-15,28,30-35,37-38,40-41,43-46H,16-18H2,1H3/b11-4+,13-6+/t28-,30-,31+,3 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 726.22 101938903 BXGC0044122 Polyphyllin E C51H82O20 SPDRGXNPOLRBGD-XJADHDRTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-47-41(61)43(69-45-39(59)36(56)33(53)22(3)63-45)42(31(18-52)67-47)68-48-44(38(58)35(55)24(5)65-48)70-46-40(60)37(57)34(54)23(4)64-46/h 1014.54 102594501 BXGC0044123 SANTALOL 2C15H24O MDCTURIGCBTRQI-UHFFFAOYSA-N OCC(=CCCC1(C)C2CC3C1(C)C3C2)C.OCC(=CCCC1(C)C2CCC(C1=C)C2)C InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3 5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methylpent-2-en-1-ol;2-methyl-5-(3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol 220.18 61530 BXGC0044124 n.a C16H22O9 VSJGJMKGNMDJCI-QXSNVGMTSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16-/m1/s1 358.13 BXGC0044125 3-Amino-D-Alanine C3H8N2O2 PECYZEOJVXMISF-UWTATZPHSA-N N[C@@H](C(=O)O)CN InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m1/s1 (2R)-2,3-diaminopropanoic acid 104.06 638152 2RA CHEMBL420464 BXGC0044126 Cochinchinoxanthone C23H24O6 XCRBRZWMQVMPIY-OJVGWFQVSA-N CC(=CC[C@@]12OC([C@@H]3[C@@]42Oc2cc(O)cc(c2C(=O)C4=C[C@H](C1=O)C3)O)(C)C)C InChI=1S/C23H24O6/c1-11(2)5-6-22-20(27)12-7-14-19(26)18-15(25)9-13(24)10-16(18)28-23(14,22)17(8-12)21(3,4)29-22/h5,7,9-10,12,17,24-25H,6,8H2,1-4H3/t12-,17+,22+,23-/m0/s1 396.16 53355017 50346333 CHEMBL1782238 BXGC0044127 4-Hexen-1-ol, trifluoroacetate C8H11F3O2 VGZQUSPVQQXMSU-NSCUHMNNSA-N C/C=C/CCCOC(=O)C(F)(F)F InChI=1S/C8H11F3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2-3H,4-6H2,1H3/b3-2+ [(E)-hex-4-enyl] 2,2,2-trifluoroacetate 196.07 91694359 BXGC0044128 3-Phenylundecane C17H28 NVHBFHMWJJMQTG-UHFFFAOYSA-N CCCCCCCCC(c1ccccc1)CC InChI=1S/C17H28/c1-3-5-6-7-8-10-13-16(4-2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3 undecan-3-ylbenzene 232.22 20655 BXGC0044129 Escin IVh C53H84O23 WEAAQIOIPSOYBH-NZMKYMEGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)/C(=C\C)/C)O)CO)O)C)C)[C@@H]([C@H]([C@@H]1 InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)48(3,4)16-24-23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(58)53(24,42)21-57)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[( 1088.54 101716836 BXGC0044130 Dehydrodiconiferyl alcohol 4-O-beta-D-glucopyranoside C26H32O11 SPWHQAUMLDQOFU-QXGRHDLQSA-N OC/C=C/c1cc(OC)c2c(c1)[C@H](CO)[C@H](O2)c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)35-26-23(32)22(31)21(30)20(12-29)36-26)24-16(11-28)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20+,21+,22-,23+,24+,26+/m0/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol 520.19 5316442 CHEMBL1086907 BXGC0044131 n.a C20H16O5 AIPGFNUXBCTPNS-RHSMWYFYSA-N O[C@@H]1C[C@@H](O)C2(c3c1c(O)ccc3)Oc1cccc3c1c(O2)ccc3 InChI=1S/C20H16O5/c21-13-7-3-6-12-19(13)14(22)10-17(23)20(12)24-15-8-1-4-11-5-2-9-16(25-20)18(11)15/h1-9,14,17,21-23H,10H2/t14-,17-/m1/s1 336.1 51354124 CHEMBL3926135 BXGC0044132 n.a C28H44O2 CGPZMGRJXFVBDD-LTOXSCOASA-N O[C@H]1CC[C@]2(C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-17,19,21-24,26,29H,3,7-15H2,1-2,4-6H3/t19-,21+,22-,23+,24+,26+,27+,28-/m1/s1 412.33 BXGC0044133 5-(Gamma,Gamma-Dimethylallyl)-Oxyresveratrol C19H20O4 KYQWCQJWDVPXKY-GQCTYLIASA-N CC(=CCc1cc(/C=C/c2cc(O)cc(c2)O)c(cc1O)O)C InChI=1S/C19H20O4/c1-12(2)3-5-14-9-15(19(23)11-18(14)22)6-4-13-7-16(20)10-17(21)8-13/h3-4,6-11,20-23H,5H2,1-2H3/b6-4+ 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6-(3-methylbut-2-enyl)benzene-1,3-diol 312.14 11034312 50269599 CHEMBL463126 BXGC0044134 (1S,2S,4R,8S)-2-(beta-D-Glucopyranosyloxy)-p-menthane-1,8,9-triol C16H30O9 HKSOQIVAOUMKMF-YVBKUFDYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](CC[C@]2(C)O)[C@@](CO)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O9/c1-15(22)4-3-8(16(2,23)7-18)5-10(15)25-14-13(21)12(20)11(19)9(6-17)24-14/h8-14,17-23H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14+,15+,16-/m1/s1 (2S,3R,4S,5S,6R)-2-[(1S,2S,5R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-hydroxy-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 366.19 11024949 BXGC0044135 n.a C23H27NO6 HGSOUJPIFSDBKJ-RECXZNFKSA-N C[C@H]([C@H](C(=O)O[C@H]([C@]1(C)OC1)/C=C/C=C\C=C\C(=O)O)N=C(O)C)c1ccccc1 InChI=1S/C23H27NO6/c1-16(18-11-7-6-8-12-18)21(24-17(2)25)22(28)30-19(23(3)15-29-23)13-9-4-5-10-14-20(26)27/h4-14,16,19,21H,15H2,1-3H3,(H,24,25)(H,26,27)/b5-4-,13-9+,14-10+/t16-,19-,21+,23+/m0/s1 413.18 BXGC0044136 hispidacin C48H78O18 PTDAHAWQAGSZDD-NADIDOHQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R, 942.52 21607812 BXGC0044137 Alantolactone C15H20O2 PXOYOCNNSUAQNS-XECBFPEOSA-N C[C@@H]1CCC[C@@]2(C1=C[C@@H]1[C@H](C2)OC(=O)C1=C)C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m1/s1 (3aS,5R,8aS,9aS)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one 232.15 6540817 BXGC0044138 n.a C18H26O4 ASTWPPMWLUBJIR-YJOCZYATSA-N COC(=O)C(=C)[C@@H]1CC2=C(C)CC[C@H]2[C@H](C[C@H]1OC(=O)C)C InChI=1S/C18H26O4/c1-10-6-7-14-11(2)8-17(22-13(4)19)16(9-15(10)14)12(3)18(20)21-5/h11,14,16-17H,3,6-9H2,1-2,4-5H3/t11-,14-,16-,17+/m0/s1 306.18 BXGC0044139 Aloenin aglycone C13H12O5 GJWNAMOGOKAELX-UHFFFAOYSA-N COc1cc(=O)oc(c1)c1c(C)cc(cc1O)O InChI=1S/C13H12O5/c1-7-3-8(14)4-10(15)13(7)11-5-9(17-2)6-12(16)18-11/h3-6,14-15H,1-2H3 6-(2,4-dihydroxy-6-methylphenyl)-4-methoxypyran-2-one 248.07 5242842 BXGC0044140 3alpha,6beta-Ditigloyloxytropane C18H27NO4 MJJVORBCNQQRMU-AVNBRKTCSA-N C/C=C(/C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)OC(=O)/C(=C/C)/C)\C InChI=1S/C18H27NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7+/t13-,14-,15+,16-/m0/s1 [(1S,3S,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate 321.19 21159049 BXGC0044141 Mollugogenol B C30H48O2 VUBKTAWHNLXBDM-UHFFFAOYSA-N CC(C1=C2C=CC3(C(C2(CC1)C)CCC1C3(C)CC(O)C2C1(C)CCC(C2(C)C)O)C)C InChI=1S/C30H48O2/c1-18(2)19-11-14-27(5)20(19)12-16-29(7)22(27)9-10-23-28(6)15-13-24(32)26(3,4)25(28)21(31)17-30(23,29)8/h12,16,18,21-25,31-32H,9-11,13-15,17H2,1-8H3 5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-7,9-diol 440.37 5319863 BXGC0044142 Visartiside D C20H26O11 YEXPNHYTWVYJNQ-XFDHTZIGSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1)O InChI=1S/C20H26O11/c21-8-12-14(23)16(15(24)18(26)30-12)31-19-17(25)20(27,10-29-19)9-28-13(22)7-6-11-4-2-1-3-5-11/h1-7,12,14-19,21,23-27H,8-10H2/b7-6+/t12-,14-,15-,16+,17+,18+,19+,20-/m1/s1 [(3S,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate 442.15 46184805 CHEMBL1090413 BXGC0044143 eriocitrin C27H32O15 OMQADRGFMLGFJF-MNPJBKLOSA-N O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 596.17 83489 CHEMBL2165586 BXGC0044144 Porsapogenin 9 C86H138O42 CDUBMGLWDMHRDS-AHQAUBLKSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H] InChI=1S/C86H138O42/c1-14-82(10,128-76-64(108)55(99)48(92)33(3)114-76)21-15-16-32(2)70(110)121-47-26-86(79(111)127-78-69(59(103)52(96)40(28-88)119-78)126-75-65(109)67(124-74-63(107)56(100)51(95)39(27-87)117-74)66(35(5)116-75)123-73-61(105)53(97)41(29-89)1 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R, 1842.87 44566622 CHEMBL506883 BXGC0044145 n.a C15H20O7 CNNXMGXBAZQZDE-UXXRCYHCSA-N OC[C@H]1O[C@@H](OCC=Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O7/c16-8-11-12(18)13(19)14(20)15(22-11)21-7-1-2-9-3-5-10(17)6-4-9/h1-6,11-20H,7-8H2/t11-,12-,13+,14-,15-/m1/s1 312.12 BXGC0044146 tussilagone C23H34O5 CFUPNMDNSQIWBB-ACCKDKKQSA-N CC/C(=C/C(=O)O[C@@H]1C[C@@H](C(C)C)[C@H]2[C@H](C1=C)CC(=O)[C@H]2C(OC(=O)C)C)/C InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15?,17-,18-,20+,22+,23-/m0/s1 [(1R,3aR,5R,7S,7aS)-1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate 390.24 6438981 BXGC0044147 n.a C12H22O3 WKBJUXWGTKOEAQ-SRVKXCTJSA-N CCC[C@H]1OCC[C@@]2(O1)CC[C@H](CC2)O InChI=1S/C12H22O3/c1-2-3-11-14-9-8-12(15-11)6-4-10(13)5-7-12/h10-11,13H,2-9H2,1H3/t10-,11-,12-/m0/s1 214.16 BXGC0044148 n.a C9H16NO3 HZDVZKYCBRGZAG-FNCVBFRFSA-N CC(=O)O[C@@H]1CC[C@H]2[N][C@@H]1C[C@H]2O InChI=1S/C9H16NO3/c1-5(11)13-9-3-2-6-8(12)4-7(9)10-6/h6-9,12H,2-4,10H2,1H3/t6-,7-,8-,9-/m1/s1 185.11 BXGC0044149 (3S,4R)-6-methoxy-2,2-dimethyl-chroman-3,4-diol C12H16O4 WYTBEDBPRKCHGY-WDEREUQCSA-N COc1ccc2c(c1)[C@H](O)[C@H](C(O2)(C)C)O InChI=1S/C12H16O4/c1-12(2)11(14)10(13)8-6-7(15-3)4-5-9(8)16-12/h4-6,10-11,13-14H,1-3H3/t10-,11+/m0/s1 (3R,4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromene-3,4-diol 224.1 11206858 BXGC0044150 (Z)-Santalol C15H24O RAPKQMZFSCMPDF-FUKINOADSA-N OCCCCCC/C=C\C=C/C=C\C=C/C InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2-9,16H,10-15H2,1H3/b3-2-,5-4-,7-6-,9-8- (7Z,9Z,11Z,13Z)-pentadeca-7,9,11,13-tetraen-1-ol 220.18 91753183 BXGC0044151 2,4',6-trihydroxy-4-methoxy-6'-acetylbenzophenone-2-O-glucoside C22H24O11 NZOUTWVFWHDHBO-RECXWPGBSA-N COc1cc(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)O)C(=O)c1ccc(cc1)O InChI=1S/C22H24O11/c1-10(23)31-9-16-19(27)20(28)21(29)22(33-16)32-15-8-13(30-2)7-14(25)17(15)18(26)11-3-5-12(24)6-4-11/h3-8,16,19-22,24-25,27-29H,9H2,1-2H3/t16-,19-,20+,21-,22-/m1/s1 464.13 71456807 CHEMBL2159666 BXGC0044152 gliotoxin C13H14N2O4S2 FIVPIPIDMRVLAY-HIAZDOBYSA-N OC[C@@]12SS[C@@]3(N(C1=O)[C@H]1[C@@H](O)C=CC=C1C3)C(=O)N2C InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9+,12+,13+/m0/s1 326.04 6713040 BXGC0044153 n.a C21H24O13 DJGOBEPTBDKYDU-SKNPKWSPSA-N O=c1ccc2c(o1)cc(c(c2)O[C@H]1O[C@@H](COC(=O)C[C@@](CC(=O)O)(O)C)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C21H24O13/c1-21(30,6-14(23)24)7-16(26)31-8-13-17(27)18(28)19(29)20(34-13)33-12-4-9-2-3-15(25)32-11(9)5-10(12)22/h2-5,13,17-20,22,27-30H,6-8H2,1H3,(H,23,24)/t13-,17-,18+,19-,20-,21+/m0/s1 484.12 BXGC0044154 n.a C21H22O7 WXULKGXQMWVWMP-QGZVFWFLSA-N CC=C(C(=O)O[C@@H](C(O)(C)C)COc1c2ccoc2cc2c1ccc(=O)o2)C InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/t17-/m1/s1 386.14 BXGC0044155 sodium 4-aminobenzenesulfonate C6H7NO3S.Na KSVSZLXDULFGDQ-UHFFFAOYSA-M Nc1ccc(cc1)S(=O)(=O)[O-].[Na+] InChI=1S/C6H7NO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1 sodium;4-aminobenzenesulfonate 172.01 23664644 CHEMBL3183582 BXGC0044156 germacra-1(10),4,11(13)-trien-12-ol C15H24O NDZJCEAHBZKIDU-KGSGWQTPSA-N OCC(=C)[C@H]1C/C=C(\C)/CC/C=C(/CC1)\C InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-en-1-ol 220.18 25245123 BXGC0044157 (3aS,4R,5S,7aR)-4,5-Dihydroxy-7-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-2-one C8H10O5 RYEUJNKDXDLZBY-WNJXEPBRSA-N O=C1O[C@@H]2[C@H](O1)C(=C[C@@H]([C@H]2O)O)C InChI=1S/C8H10O5/c1-3-2-4(9)5(10)7-6(3)12-8(11)13-7/h2,4-7,9-10H,1H3/t4-,5+,6+,7-/m0/s1 (3aS,4R,5S,7aR)-4,5-dihydroxy-7-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one 186.05 91118729 BXGC0044158 3,4,5-Trihydroxyxanthen-9-One C13H8O5 GYXLJFKBGTVCHD-UHFFFAOYSA-N Oc1c(O)ccc2c1oc1c(O)cccc1c2=O InChI=1S/C13H8O5/c14-8-5-4-7-10(16)6-2-1-3-9(15)12(6)18-13(7)11(8)17/h1-5,14-15,17H 3,4,5-trihydroxyxanthen-9-one 244.04 46209537 174833 CHEMBL3704818 BXGC0044159 ERYCIBOSIDE C C30H34O17 SJFPZAMLQNYRCM-GNUADJPRSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1cc(OC)c(c(c1)OC)O InChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(24(35)23(34)20(10-31)46-28)47-29-26(36)30(38,12-43-29)11-42-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3/t20-,23-,24+,25-,26+,28-,29+,30-/m1/s1 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(6-methoxy-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 666.18 46184811 CHEMBL1076759 BXGC0044160 6beta-hydroxyarjunic acid C30H48O6 LYKPBOGDPDYKJM-MRRMTVBYSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C InChI=1S/C30H48O6/c1-25(2)10-12-30(24(35)36)13-11-28(6)16(20(30)23(25)34)8-9-19-27(5)14-18(32)22(33)26(3,4)21(27)17(31)15-29(19,28)7/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19-,20-,21+,22+,23+,27-,28-,29-,30+/m1/s1 (1S,4aR,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 10577466 CHEMBL475889 BXGC0044161 gallate C7H6O5 LNTHITQWFMADLM-UHFFFAOYSA-M OC(=O)c1cc([O-])c(c(c1)O)O InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1 4-carboxy-2,6-dihydroxyphenolate 169.01 54675821 BXGC0044162 Polygodial C15H22O2 AZJUJOFIHHNCSV-KCQAQPDRSA-N O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1 (1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde 234.16 72503 50318479 CHEMBL254550 BXGC0044163 n.a C53H86O22 JFAPKKOOIAVSGI-IHDBEBCYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H InChI=1S/C53H86O22/c1-22-31(58)34(61)38(65)45(69-22)75-42-39(72-44-37(64)32(59)25(56)20-68-44)33(60)26(19-54)70-47(42)74-41-36(63)35(62)40(43(66)67)73-46(41)71-30-12-13-50(5)27(51(30,6)21-55)11-14-53(8)28(50)10-9-23-24-17-48(2,3)18-29(57)49(24,4)15-16-52( (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[ 1074.56 101939135 BXGC0044164 8-decadienoic acid C10H16O2 XDQQQSFYCSYSCP-BLWKUPHCSA-N C/C=C/CC/C=C/CCC(=O)O InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,6-7H,4-5,8-9H2,1H3,(H,11,12)/b3-2+,7-6+ (4E,8E)-deca-4,8-dienoic acid 168.12 5312361 BXGC0044165 Fumotoshidin A C20H32O4 NZHPGYUQZUOTLL-UHFFFAOYSA-N OCC(C1(C)CCC2C(=CCC3C2(C)CC(O)C(=O)C3(C)C)C1)O InChI=1S/C20H32O4/c1-18(2)15-6-5-12-9-19(3,16(23)11-21)8-7-13(12)20(15,4)10-14(22)17(18)24/h5,13-16,21-23H,6-11H2,1-4H3 7-(1,2-dihydroxyethyl)-3-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one 336.23 5317420 BXGC0044166 Beiwutine C33H45NO12 GPTAWZLFSGYZGC-AXVNPHCYSA-N COC[C@@]12CN(C)C3[C@]4(C2[C@@H](OC)[C@@H]3[C@@]2(C3C4(O)CC(C3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22?,23?,24?,25+,26?,27+,29+, 647.29 6426872 BXGC0044167 6-O-monoacetylmorphine C19H21NO4 JJGYGPZNTOPXGV-SSTWWWIQSA-N CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 [(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate 327.15 5462507 224020 CHEMBL592009 BXGC0044168 nerolidol C15H26O FQTLCLSUCSAZDY-GOFCXVBSSA-N C=C[C@@](CC/C=C(/CCC=C(C)C)\C)(O)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1 (3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol 222.2 11241545 28U BXGC0044169 2,6-Nonamethylene pyridine C14H21N QBGSZFGDIXJTOI-UHFFFAOYSA-N C1CCCCCCc2nc(CC1)ccc2 InChI=1S/C14H21N/c1-2-4-6-9-13-11-8-12-14(15-13)10-7-5-3-1/h8,11-12H,1-7,9-10H2 15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene 203.17 5320193 BXGC0044170 n.a C24H38O5 OQDCKOUFTOKDOD-GCNVISTFSA-N CC(=O)OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)COC(=O)C)C InChI=1S/C24H38O5/c1-16(25)28-14-21(3)9-5-10-22(4)19(21)8-11-23-12-18(6-7-20(22)23)24(27,13-23)15-29-17(2)26/h18-20,27H,5-15H2,1-4H3/t18-,19-,20+,21+,22-,23+,24-/m1/s1 406.27 BXGC0044171 carboxyatractyloside C31H46O18S2.2K FPJGZZYAZUKPAD-WWJHHVHBSA-L OC[C@H]1O[C@@H](O[C@@H]2CC(C(=O)[O-])(C(=O)[O-])[C@@H]3[C@](C2)(C)[C@@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C.[K+].[K+] InChI=1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41 768.2 101834999 BXGC0044172 Methyl petroselinate C19H36O2 QRTVDKVXAFJVRU-BUHFOSPRSA-N CCCCCCCCCCC/C=C/CCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h13-14H,3-12,15-18H2,1-2H3/b14-13+ methyl (E)-octadec-6-enoate 296.27 5366845 BXGC0044173 yadanzioside F C29H38O16 BYBDRFPMKPUWDZ-TXPSYQKCSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)C([C@@H]5[C@H](C(=O)O2)OC(=O)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3/t9-,11-,13+,14+,16+,17-,18+,19+,20+,21+,22+,2 642.22 72955 BXGC0044174 Salicifolin C20H20O6 RJVKWKAOIHNOQD-QDECMSLZSA-N COc1cc(ccc1O)C[C@H]1COC(=O)/C/1=C\c1ccc(c(c1)OC)O InChI=1S/C20H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,8-10,14,21-22H,7,11H2,1-2H3/b15-8-/t14-/m0/s1 (3Z,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one 356.13 101681940 BXGC0044175 n.a C23H22O12 BURUDCAXNNYPGK-DODNOZFWSA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H22O12/c1-9(24)32-8-18-20(29)21(30)22(31)23(35-18)33-11-5-14(27)19-15(28)7-16(34-17(19)6-11)10-2-3-12(25)13(26)4-10/h2-7,18,20-23,25-27,29-31H,8H2,1H3/t18-,20-,21+,22-,23-/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 490.11 21721976 CHEMBL4102749 BXGC0044176 D-Campholic acid C10H18O2 JDFOIACPOPEQLS-XCBNKYQSSA-N C[C@@H]1CC[C@@](C1(C)C)(C)C(=O)O InChI=1S/C10H18O2/c1-7-5-6-10(4,8(11)12)9(7,2)3/h7H,5-6H2,1-4H3,(H,11,12)/t7-,10+/m1/s1 (1R,3R)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid 170.13 7054087 BXGC0044177 n.a C25H36O6 HOUIWALHPPJDOP-YKJDISKGSA-N OCC1=CC[C@]([C@H]([C@@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)CC[C@H](C(=C)C)O InChI=1S/C25H36O6/c1-16(2)13-23(29)31-12-9-21-20(14-18(5)27)24(30)19(15-26)7-10-25(21,6)11-8-22(28)17(3)4/h7,9,12-13,20-22,26,28H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9+/t20-,21-,22+,25+/m0/s1 [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 432.25 BXGC0044178 Graphislactone G C16H13ClO5 CQEQTGQGSHCEQL-UHFFFAOYSA-N COc1cc(O)c2c(c1)c1c(oc2=O)cc(c(c1C)Cl)OC InChI=1S/C16H13ClO5/c1-7-13-9-4-8(20-2)5-10(18)14(9)16(19)22-11(13)6-12(21-3)15(7)17/h4-6,18H,1-3H3 2-chloro-7-hydroxy-3,9-dimethoxy-1-methylbenzo[c]chromen-6-one 320.05 11500722 BXGC0044179 Sennoside C C42H40O19 ZFWOUNNKSHIAFK-UHFFFAOYSA-N OCc1cc(O)c2c(c1)C(C1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)OC1OC(CO)C(C(C1O)O)O)c1c(C2=O)c(ccc1)OC1OC(CO)C(C(C1O)O)O InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H, 4-hydroxy-9-[4-hydroxy-2-(hydroxymethyl)-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid 848.22 12821233 BXGC0044180 ent-Rhinacanthin B C25H28O5 FJJLEZNYBRUPKT-NGOFPYBWSA-N C/C=C(/CC/C=C(/C(=O)O[C@H]1CC2=C(OC1(C)C)C(=O)c1c(C2=O)cccc1)\C)\C InChI=1S/C25H28O5/c1-6-15(2)10-9-11-16(3)24(28)29-20-14-19-21(26)17-12-7-8-13-18(17)22(27)23(19)30-25(20,4)5/h6-8,11-13,20H,9-10,14H2,1-5H3/b15-6+,16-11+/t20-/m0/s1 [(3S)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (2E,6E)-2,6-dimethylocta-2,6-dienoate 408.19 102098594 BXGC0044181 5-Deacetyltaxachitriene B C28H40O11 DEWSERBDPFVHMP-CCFPQACYSA-N OC/C/1=C\[C@H](O)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1O)OC(=O)C)\C)/OC(=O)C)OC(=O)C)C InChI=1S/C28H40O11/c1-13-23(36-15(3)30)10-20-22(35)9-19(12-29)21(34)11-24(37-16(4)31)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14-/t20-,21-,22-,23-,24-,27+/m0/s1 [(1R,2S,3E,5S,7S,8Z,10R,13S)-7,9,10-triacetyloxy-2,5-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate 552.26 101702748 BXGC0044182 n.a C36H62O9 RAQNTCRNSXYLAH-SLRRGMQASA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@]4([C@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+,30+,31+,33-,34+,35+,3 638.44 BXGC0044183 Ancistrocline C26H31NO4 DJKKAJMAHBJDCM-UHFFFAOYSA-N COc1cc(O)c(c2c1C(C)N(C)C(C2)C)c1c(C)cc(c2c1cccc2OC)OC InChI=1S/C26H31NO4/c1-14-11-21(30-6)26-17(9-8-10-20(26)29-5)23(14)25-18-12-15(2)27(4)16(3)24(18)22(31-7)13-19(25)28/h8-11,13,15-16,28H,12H2,1-7H3 5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-6-ol 421.23 158203 BXGC0044184 Baicalein-6-glucuronide C21H18O11 OJLSRRUAFRVUSN-BHWDSYMASA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1 InChI=1S/C21H18O11/c22-9-6-11(8-4-2-1-3-5-8)30-12-7-10(23)18(14(24)13(9)12)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21,23-27H,(H,28,29)/t15-,16-,17+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 446.08 5321472 BXGC0044185 n.a C37H36N2O7 BZFIIHVFUNPNLV-PMERELPUSA-O O=Cc1ccc(c(c1)Oc1ccc(cc1)C[C@@H]1[NH+](C)CCc2c1cc(Oc1c(=O)c(OC)cc3c1cn(C)cc3)c(c2)OC)OC InChI=1S/C37H36N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h6-12,14,17-22,30H,13,15-16H2,1-5H3/p+1/t30-/m0/s1 3-[4-[[(1S)-7-(7-hydroxy-6-methoxy-2-methylisoquinolin-2-ium-8-yl)oxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxybenzaldehyde 621.26 10675588 BXGC0044186 n.a C30H50O NLQLSVXGSXCXFE-NLXNJEQGSA-N C/C=C(/C(C)C)\CC[C@H]([C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)23-17-27-24-11-12-25-21(5)28(31)14-16-30(25,7)26(24)13-15-29(27,6)18-23/h8,11,19-21,23,25-28,31H,9-10,12-18H2,1-7H3/b22-8+/t20-,21+,23+,25+,26+,27+,28+,29-,30+/m1/s1 426.39 BXGC0044187 (2R,3S,4S,10Bs)-3,4,8,10-Tetrahydroxy-2-(Hydroxymethyl)-9-Methoxy-3,4,4A,10B-Tetrahydro-2H-Pyrano[3,2-C]Isochromen-6-One C14H16O9 YWJXCIXBAKGUKZ-KRGNRWPNSA-N OC[C@H]1O[C@@H]2C([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13?/m1/s1 (2R,3S,4S,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one 328.08 24982180 CHEMBL1512567 BXGC0044188 3-epi-perforenone A C15H22O2 FUPXAIKSURJKNB-NILFDRSVSA-N CC1=CC[C@]2(C(=C(C)C(=O)[C@@H]([C@@H]2C)O)CC1)C InChI=1S/C15H22O2/c1-9-5-6-12-10(2)13(16)14(17)11(3)15(12,4)8-7-9/h7,11,14,17H,5-6,8H2,1-4H3/t11-,14+,15+/m0/s1 (3R,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one 234.16 639667 CHEMBL478787 BXGC0044189 methyl tetracosanoic acid C25H50O2 XUDJZDNUVZHSKZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC InChI=1S/C25H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h3-24H2,1-2H3 methyl tetracosanoate 382.38 75546 BXGC0044190 (3aR)-2,3,3abeta,4,5,9,9abeta,9balpha-Octahydro-4beta-acetoxy-6,9alpha-dimethyl-9beta-hydroxy-3-methylene-azuleno[4,5-b]furan-2-one C17H20O5 ZUVGPNXZXSQDBI-CEEVZKBLSA-N CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@](C=C2)(C)O)C InChI=1S/C17H20O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,12-15,20H,2,7H2,1,3-4H3/t12-,13+,14-,15-,17+/m0/s1 [(3aR,4S,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate 304.13 14466136 BXGC0044191 n.a C22H20O12 YJPDUFUDVOEGKU-SXFAUFNYSA-N COC(=O)[C@H]1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-14-4-8(2-3-10(14)24)13-7-12(26)16-11(25)5-9(23)6-15(16)32-13/h2-7,17-20,22-25,27-29H,1H3/t17-,18-,19+,20-,22+/m0/s1 methyl (2S,3S,4S,5R,6S)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate 476.1 44439687 CHEMBL239349 BXGC0044192 Uzarigenin digitaloside C30H46O8 VPUNMTHWNSJUOG-PSISMXLZSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19+,20-,21+,22-,24+,25-,26+,27+,28+,29-,30+/m1/s1 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 101632321 BXGC0044193 Floralginsenoside Tb C35H62O11 QIUFBGKZPHXTFG-SMVHEGPUSA-N COC(CC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)OC InChI=1S/C35H62O11/c1-31(2)23(39)10-12-32(3)22-15-19(37)25-18(9-13-33(25,4)34(22,5)16-20(38)29(31)32)35(6,14-11-24(43-7)44-8)46-30-28(42)27(41)26(40)21(17-36)45-30/h18-30,36-42H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,25-,26+,27-,28+,29-,30-,32+,33+,34+,35- (2S,3R,4S,5S,6R)-2-[(2S)-5,5-dimethoxy-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 658.43 46224642 CHEMBL583832 BXGC0044194 Punicafolin C41H30O26 DPBVYZVSXAZMAY-UUUCSUBKSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@@H]2OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9 938.1 5320800 CHEMBL507308 BXGC0044195 [(4R)-3,4abeta,5beta-Trimethyl-4alpha-methoxy-6beta-hydroxy-4a,5,6,7,8,8abeta,9,9aalpha-octahydronaphtho[2,3-b]furan]-2(4H)-one C16H24O4 OBOOZVIHEDVWHF-MHCVOUGUSA-N CO[C@H]1C2=C(C)C(=O)O[C@@H]2C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O InChI=1S/C16H24O4/c1-8-13-12(20-15(8)18)7-10-5-6-11(17)9(2)16(10,3)14(13)19-4/h9-12,14,17H,5-7H2,1-4H3/t9-,10+,11-,12+,14-,16+/m0/s1 (4R,4aS,5R,6S,8aR,9aR)-6-hydroxy-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one 280.17 10493014 BXGC0044196 Ombuoside C29H34O16 VVSFMIXQNYRGMG-BDAFLREQSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)OC InChI=1S/C29H34O16/c1-10-19(32)22(35)24(37)28(42-10)41-9-17-20(33)23(36)25(38)29(44-17)45-27-21(34)18-14(31)7-12(39-2)8-16(18)43-26(27)11-4-5-15(40-3)13(30)6-11/h4-8,10,17,19-20,22-25,28-33,35-38H,9H2,1-3H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 638.18 10100634 BXGC0044197 n.a C4H8S3 MCDZFXUBXCHZCF-BYPYZUCNSA-N C[C@H]1CCSSS1 InChI=1S/C4H8S3/c1-4-2-3-5-7-6-4/h4H,2-3H2,1H3/t4-/m0/s1 151.98 BXGC0044198 Pontevedrine C21H19NO6 LXPLOLZBVGECDJ-UHFFFAOYSA-N COc1cc2c(cc1OC)cc1c3c2c(OC)c(OC)cc3c(=O)c(=O)n1C InChI=1S/C21H19NO6/c1-22-13-6-10-7-14(25-2)15(26-3)8-11(10)18-17(13)12(19(23)21(22)24)9-16(27-4)20(18)28-5/h6-9H,1-5H3 381.12 11047165 BXGC0044199 Pellucidin A C22H28O6 JSEZFCVVWRJUJW-UHFFFAOYSA-N COc1cc(OC)c(cc1C1CCC1c1cc(OC)c(cc1OC)OC)OC InChI=1S/C22H28O6/c1-23-17-11-21(27-5)19(25-3)9-15(17)13-7-8-14(13)16-10-20(26-4)22(28-6)12-18(16)24-2/h9-14H,7-8H2,1-6H3 1,2,4-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)cyclobutyl]benzene 388.19 10000325 BXGC0044200 Menadione C11H8O2 MJVAVZPDRWSRRC-UHFFFAOYSA-N O=C1C=C(C)C(=O)c2c1cccc2 InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 2-methylnaphthalene-1,4-dione 172.05 4055 DB00170 VK3 24778 CHEMBL590 BXGC0044201 n.a C21H22NO4 WWVRVWYQEIZEGD-UHFFFAOYSA-N COc1cc2c(cc1O)CCN1[C]2C(=c2c(=C1)c(OC)c(cc2)OC)C InChI=1S/C21H22NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-11,23H,7-8H2,1-4H3 353.16 BXGC0044202 n.a C26H32O5 OPPKROFKMJACMH-INIZCTEOSA-N OCc1c2C[C@@H](COc2cc2c1CCC(O2)(C)C)c1ccc(c(c1O)CC=C(C)C)O InChI=1S/C26H32O5/c1-15(2)5-6-19-22(28)8-7-17(25(19)29)16-11-20-21(13-27)18-9-10-26(3,4)31-24(18)12-23(20)30-14-16/h5,7-8,12,16,27-29H,6,9-11,13-14H2,1-4H3/t16-/m0/s1 424.22 BXGC0044203 Nigakilactone O C30H36O11 YRGKNTFWWADMBW-ZYOVXROMSA-N COC1=C(C)[C@]2([C@]3(C(C1OC(=O)c1cc(OC)c4c(c1)OCO4)[C@]1(C)C(C[C@H]3OC(=O)C2)C(C)CC(C1=O)O)C)O InChI=1S/C30H36O11/c1-13-7-17(31)26(33)28(3)16(13)10-20-29(4)25(28)24(22(37-6)14(2)30(29,35)11-21(32)40-20)41-27(34)15-8-18(36-5)23-19(9-15)38-12-39-23/h8-9,13,16-17,20,24-25,31,35H,7,10-12H2,1-6H3/t13?,16?,17?,20-,24?,25?,28+,29-,30-/m1/s1 572.23 5320160 BXGC0044204 n.a C36H60O9 ARPGURKWJGBPTN-ASPSLOFTSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@H]2[C@H](O)C[C@H]2[C@@]3(C)[C@@H](O)C=C3[C@]2(C)CC[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O9/c1-19(2)10-9-13-35(7,45-31-30(43)29(42)28(41)22(18-37)44-31)20-11-15-34(6)27(20)21(38)16-24-33(5)14-12-25(39)32(3,4)23(33)17-26(40)36(24,34)8/h10,17,20-22,24-31,37-43H,9,11-16,18H2,1-8H3/t20-,21+,22+,24+,25-,26-,27+,28+,29-,30+,31-,33-,3 636.42 BXGC0044205 Altissimanin E C60H98O7 IMLBNKDITLBJFG-FBPSSCSWSA-N O=C(O[C@H]([C@@H](C(O)(C)C)O)C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)CC[C@]1(C)[C@H]2CC[C@@]3([C@]([C@@H]2CC[C@H]1C(=C)C)(C)CC[C@H]3[C@]1(C)CC[C@@H](O1)C(O)(C)C)C InChI=1S/C60H98O7/c1-36(2)38-17-18-42-40(23-32-59(15)46(24-33-58(42,59)14)60(16)34-26-48(67-60)52(6,7)64)54(38,10)29-27-49(62)66-44(50(63)53(8,9)65)35-37(3)39-21-30-57(13)43-19-20-45-51(4,5)47(61)25-28-55(45,11)41(43)22-31-56(39,57)12/h19,37-42,44-46,48,5 [(3S,4S,6S)-2,3-dihydroxy-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-4-yl] 3-[(3R,3aS,5aS,6R,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-y 930.73 102194947 BXGC0044206 n.a C20H20O8 CLCRLPWALDAQJW-YJYMSZOUSA-N OC[C@H]([C@H](c1cc(OC)c(c(c1)OC)c1c(O)ccc2c1oc(=O)cc2)O)O InChI=1S/C20H20O8/c1-26-14-7-11(19(25)13(23)9-21)8-15(27-2)18(14)17-12(22)5-3-10-4-6-16(24)28-20(10)17/h3-8,13,19,21-23,25H,9H2,1-2H3/t13-,19+/m1/s1 388.12 BXGC0044207 n.a C15H16 CWAOGZPLZOJEGU-UHFFFAOYSA-N C=CCCC=CC=CC#CC#CC=CC InChI=1S/C15H16/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-4,6,9,11,13,15H,1,5,7H2,2H3 196.13 BXGC0044208 Rivularine C13H19NO3 TYGYPIIOOQNWBU-SPVDEYDNSA-N C/C(=C\C)/C(=O)O[C@H]1CCN2C1C(=CC2)CO InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m0/s1 [(1S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate 237.14 6432671 BXGC0044209 1beta-Dehydroxybaccatin VI C37H46O13 JHPBZGSKESVROC-DYKNHAOJSA-N CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C InChI=1S/C37H46O13/c1-18-26(45-19(2)38)15-25-30(49-34(43)24-13-11-10-12-14-24)32-36(9,27(46-20(3)39)16-28-37(32,17-44-28)50-23(6)42)33(48-22(5)41)31(47-21(4)40)29(18)35(25,7)8/h10-14,25-28,30-33H,15-17H2,1-9H3/t25-,26+,27+,28-,30-,31-,32+,33+,36-,37+/m1/s 698.29 101237984 BXGC0044210 Eupatolin C23H24O12 NVZCGVLCUJLTSA-BUMJDGQSSA-N COc1c(OC)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8?,15-,18?,19-,23-/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 492.13 44259815 BXGC0044211 n.a C36H58O8 HKSGCPPNBGCYHK-FVEOWRRSSA-N CC(=O)O[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](O)C[C@]3([C@H]4C[C@@H]([C@@H]3[C@@H](CCC(=C)C(C)C)C)O)C)C2)C)O[C@H]([C@H]1O)C InChI=1S/C36H58O8/c1-18(2)19(3)9-10-20(4)29-27(38)16-26-25-12-11-23-15-24(13-14-35(23,7)30(25)28(39)17-36(26,29)8)44-34-32(41)33(43-22(6)37)31(40)21(5)42-34/h11,18,20-21,24-34,38-41H,3,9-10,12-17H2,1-2,4-8H3/t20-,21+,24+,25+,26+,27+,28-,29+,30-,31-,32+,33 618.41 BXGC0044212 n.a C20H30O8 GPHSJPVUEZFIDE-BFVOKLHLSA-N OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@@H]3[C@@](C3(C(=C2)C)CC3)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18-,20-/m1/s1 398.19 BXGC0044213 Prednisolone Acetate C23H30O6 LRJOMUJRLNCICJ-JZYPGELDSA-N CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate 402.2 5834 DB15566 CHEMBL1152 BXGC0044214 Betuletol C17H14O7 MSLBFGWANLXSOK-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3 3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one 330.07 5459196 CHEMBL311155 BXGC0044215 n.a C6H12O2 VREPYGYMOSZTKJ-WDSKDSINSA-N C[C@H]1CCO[C@@H](O1)C InChI=1S/C6H12O2/c1-5-3-4-7-6(2)8-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1 (2S,4S)-2,4-dimethyl-1,3-dioxane 116.08 23617239 BXGC0044216 Sitosteryl acetate C31H52O2 PBWOIPCULUXTNY-LBKBYZTLSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1 [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 456.4 5354503 CHEMBL2298951 BXGC0044217 PAEDEROSIDE C18H22O11S OJISWUQNQQWEND-IQUVALMHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3C4C2C(=C[C@@H]4OC3=O)COC(=O)SC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10?,11?,12+,13-,14+,16-,17-/m0/s1 446.09 10095080 BXGC0044218 demethyleneberberine C19H17NO4 HVTCKKMWZDDWOY-UHFFFAOYSA-O COc1c(OC)ccc2c1c[n+]1CCC3=CC(=O)C(=CC3=c1c2)O InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1 2-hydroxy-9,10-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one 324.12 363209 50300549 CHEMBL379449 BXGC0044219 Methyl atlantonate C16H24O3 QGBVBYUDRGXELK-UKVQZPPCSA-N COC(=O)C1=CC[C@@H](CC1)/C(=C\C(=O)CC(C)C)/C InChI=1S/C16H24O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h7,10-11,13H,5-6,8-9H2,1-4H3/b12-10-/t13-/m0/s1 methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate 264.17 14192388 BXGC0044220 n.a C12H20O3 HSDAHIORJOTSNZ-ZYHUDNBSSA-N CC(=O)O[C@]1(C)CC[C@@H](C(=O)C1)C(C)C InChI=1S/C12H20O3/c1-8(2)10-5-6-12(4,7-11(10)14)15-9(3)13/h8,10H,5-7H2,1-4H3/t10-,12-/m1/s1 212.14 BXGC0044221 Hydrocinnamyl cinnamate C18H18O2 LYRAHIUDQRJGGZ-YPKPFQOOSA-N O=C(/C=C\c1ccccc1)OCCCc1ccccc1 InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13- 3-phenylpropyl (Z)-3-phenylprop-2-enoate 266.13 6435823 BXGC0044222 Androstane-3,11,17-triol # C19H32O3 FNICIUSFFWRLFW-FXKJLIGKSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H32O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16-,17+,18-,19-/m0/s1 (3S,5S,8S,9S,10S,11R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol 308.24 57396177 CHEMBL1908026 BXGC0044223 n.a C16H24O9 OYOXNRVULYNDRW-SNXRZMTMSA-N O=CC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@H]2C)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O9/c1-6-9(19)2-8-7(3-17)5-23-15(11(6)8)25-16-14(22)13(21)12(20)10(4-18)24-16/h3,5-6,8-16,18-22H,2,4H2,1H3/t6-,8-,9+,10-,11-,12-,13+,14-,15+,16-/m1/s1 360.14 BXGC0044224 n.a C53H64O29 ZRKQSSRWYUKTRH-CHNNHTKSSA-N OC[C@H]1O[C@@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C53H64O29/c1-24(57)72-22-35-39(63)42(66)44(68)51(76-35)78-46-45(77-37(61)16-12-26-10-14-29(59)31(18-26)71-3)34(21-56)75-52(47(46)79-50-43(67)41(65)38(62)32(19-54)74-50)82-53(23-73-36(60)15-11-25-9-13-28(58)30(17-25)70-2)48(40(64)33(20-55)81-53)80 1164.35 BXGC0044225 n.a C20H34O4 UZFSKYTVNZVLCY-WOTMYXIFSA-N C=C[C@@](CC[C@@]1(O)[C@@H](C)CC[C@H]2[C@@]1(C)CC=C2C(OO)(C)C)(O)C InChI=1S/C20H34O4/c1-7-18(5,21)12-13-20(22)14(2)8-9-16-15(17(3,4)24-23)10-11-19(16,20)6/h7,10,14,16,21-23H,1,8-9,11-13H2,2-6H3/t14-,16+,18-,19+,20+/m0/s1 338.25 BXGC0044226 echinenone C40H54O QXNWZXMBUKUYMD-QQGJMDNJSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one 550.42 5281236 ECH BXGC0044227 3beta,23-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside C36H58O9 CNLHARKNOPEQIC-CWVWMCCNSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-19-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h7,19-20,22-30,37-42H,8-18H2,1-6H3/t19-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 634.41 52950911 BXGC0044228 Proanthocyanidin A1 C30H24O13 WODBGULXKVZGQF-QCPBNORNSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2/t20-,25-,27-,29-,30+/m1/s1 592.12 637122 CHEMBL501115 BXGC0044229 Isobungeanool C18H29NO2 HSFPMLIZJAVYHM-NPNWTSAVSA-N CC/C=C/C/C=C\CC/C=C/C=C/C(=NCC(O)(C)C)O InChI=1S/C18H29NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h5-6,8-9,12-15,21H,4,7,10-11,16H2,1-3H3,(H,19,20)/b6-5+,9-8-,13-12+,15-14+ (2E,4E,8Z,11E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,11-tetraenamide 291.22 14135320 CHEMBL505802 BXGC0044230 dauricumidine C18H22ClNO6 SBALNGLYQFMKPR-NQTWQHAWSA-N COC1=CC(=O)[C@@]2([C@@H]1O)[C@@H](Cl)C[C@@]13[C@@]2(CCN1)CC(=O)C(=C3OC)OC InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/t11-,14+,16+,17+,18+/m0/s1 383.11 442840 CHEMBL237548 BXGC0044231 n.a C21H24O7 RVUMFJDIVFCDEA-LJGXYGFNSA-N OC/C=C/c1cc(OC)c(c(c1)c1c(OC)cc(cc1OC)[C@H]([C@@H]1CO1)O)O InChI=1S/C21H24O7/c1-25-15-9-13(20(23)18-11-28-18)10-16(26-2)19(15)14-7-12(5-4-6-22)8-17(27-3)21(14)24/h4-5,7-10,18,20,22-24H,6,11H2,1-3H3/b5-4+/t18-,20+/m0/s1 388.15 BXGC0044232 n.a C56H42O12 YQQUILZPDYJDQJ-DAZNBUADSA-N Oc1ccc(cc1)[C@H]1[C@@H]([C@@H]2[C@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@H]3c4c2cc(O)cc4O[C@@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-2 906.27 21669382 BXGC0044233 (Diacetoxy-benzoyloxy-tetramethyl-[?]yl) pyridine-3-carboxylate C32H37NO9 RBWYBFBRDPHRKU-NUCQMQBUSA-N CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C InChI=1S/C32H37NO9/c1-18-14-15-23(38-19(2)34)31(6)27(41-28(36)21-11-8-7-9-12-21)25(39-20(3)35)24-26(32(18,31)42-30(24,4)5)40-29(37)22-13-10-16-33-17-22/h7-13,16-18,23-27H,14-15H2,1-6H3/t18-,23+,24-,25+,26-,27+,31+,32-/m1/s1 579.25 56677245 CHEMBL1796003 BXGC0044234 Isopropenylacetylene C5H6 BOFLDKIFLIFLJA-UHFFFAOYSA-N CC(=C)C#C InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3 2-methylbut-1-en-3-yne 66.05 62323 BXGC0044235 n.a C23H24O10 WGCQDTNINMCFAY-YZBMOXFKSA-N OC[C@H]1O[C@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccccc2)OC)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H24O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-9,16,18-20,23-24,26-28H,10H2,1-2H3/t16-,18+,19-,20-,23+/m1/s1 460.14 BXGC0044236 bianfugecine C18H13NO3 OLIWOPDNTUVPQD-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c3c2nccc3cc(c1)OC InChI=1S/C18H13NO3/c1-21-11-3-4-13-14(8-11)18(20)15-9-12(22-2)7-10-5-6-19-17(13)16(10)15/h3-9H,1-2H3 291.09 126021 BXGC0044237 23-Methoxycyclopamine C28H43NO3 VOIJSYLMAYCNLY-RLMJRWISSA-N CO[C@]12C[C@H](C)CN[C@H]2[C@H]([C@]2(O1)CC[C@@H]1C(=C2C)C[C@H]2[C@H]1CC=C1[C@]2(C)CC[C@@H](C1)O)C InChI=1S/C28H43NO3/c1-16-14-28(31-5)25(29-15-16)18(3)27(32-28)11-9-21-22-7-6-19-12-20(30)8-10-26(19,4)24(22)13-23(21)17(27)2/h6,16,18,20-22,24-25,29-30H,7-15H2,1-5H3/t16-,18+,20-,21-,22-,24-,25-,26-,27-,28+/m0/s1 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-7'a-methoxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,4,5,6,7-hexahydrofuro[3,2-b]pyridine]-3-ol 441.32 101844722 BXGC0044238 cascaroside C27H32O14 MNAYRSRTNMVAPR-ZHVWOXMGSA-N OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 (10S)-1-hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one 580.18 442727 BXGC0044239 7-nor-ergosterolide C27H42O3 UPMCJHRCQLXGPP-GOZBUJHGSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)OC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C InChI=1S/C27H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-26(20,21)5)27(6)13-11-19(28)15-23(27)25(29)30-24/h16,18-21,23,28H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21+,23-,26-,27-/m1/s1 414.31 50899854 CHEMBL1631979 BXGC0044240 n.a C41H64O19 WQDHYVJFORMDEQ-BXBFFZSYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C41H64O19/c1-17-34(59-38-33(52)30(49)35(25(14-43)58-38)60-37-31(50)28(47)27(46)24(13-42)57-37)29(48)32(51)36(55-17)56-20-5-9-40(16-44)19(12-20)3-4-23-22(40)6-8-39(2)21(7-10-41(23,39)53)18-11-26(45)54-15-18/h11,17,19-25,27-38,42-44,46-53H,3-10,12- 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13- 860.4 10373405 BXGC0044241 Peperomin C C24H30O8 ZJYVHQGPYKVXQL-XJKSGUPXSA-N COc1cc(cc(c1OC)OC)C(c1cc(OC)c(c(c1)OC)OC)[C@@H]1COC(=O)[C@H]1C InChI=1S/C24H30O8/c1-13-16(12-32-24(13)25)21(14-8-17(26-2)22(30-6)18(9-14)27-3)15-10-19(28-4)23(31-7)20(11-15)29-5/h8-11,13,16,21H,12H2,1-7H3/t13-,16+/m0/s1 (3S,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one 446.19 10917283 CHEMBL224381 BXGC0044242 n.a C11H10N6O YPADSUHHVCZCNM-UHFFFAOYSA-N Oc1ccc(nc1)Cn1cnc2c1ncnc2N InChI=1S/C11H10N6O/c12-10-9-11(15-5-14-10)17(6-16-9)4-7-1-2-8(18)3-13-7/h1-3,5-6,18H,4H2,(H2,12,14,15) 242.09 BXGC0044243 n.a C11H19NO6 VVTDHOIRNPCGTH-LLVKDONJSA-N OCC(NC1=C(OC)C(=O)C[C@@](C1)(O)CO)CO InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m1/s1 261.12 BXGC0044244 1,2,6-Tri-O-Galloyl-Beta-D-Glucose C27H24O18 LLENXGNWVNSBQG-VFTFQOQOSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.1 440308 50250504 CHEMBL447974 BXGC0044245 2,4-Dibromo-6-(2,4-Dibromophenoxy)Phenol C12H6Br4O2 QEPYTQFGTBSZQY-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1cc(Br)cc(c1O)Br InChI=1S/C12H6Br4O2/c13-6-1-2-10(8(15)3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5,17H 2,4-dibromo-6-(2,4-dibromophenoxy)phenol 497.71 4563 57619 CHEMBL254576 BXGC0044246 salvianolic acid B C36H30O16 SNKFFCBZYFGCQN-RDHSGEKBSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@@H](C(=O)OC(C(=O)O)Cc1ccc(c(c1)O)O)[C@@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28?,31 (2R)-2-[(E)-3-[(2R,3R)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 6441188 BXGC0044247 przewalskin C C21H30O3 OUPCPSBUOGQSQC-MSOLQXFVSA-N CO[C@H]1C[C@@H]2C(=CCCC2(C)C)Cc2c1cc(C(C)C)c(c2O)O InChI=1S/C21H30O3/c1-12(2)14-10-15-16(20(23)19(14)22)9-13-7-6-8-21(3,4)17(13)11-18(15)24-5/h7,10,12,17-18,22-23H,6,8-9,11H2,1-5H3/t17-,18+/m1/s1 (5S,6aS)-5-methoxy-7,7-dimethyl-3-propan-2-yl-5,6,6a,8,9,11-hexahydrodibenzo[3,2-[7]annulene-1,2-diol 330.22 11566132 BXGC0044248 Inunolide C15H20O2 BBMLTTOFEBDQIR-XRZHMTSOSA-N CC1=CCC/C(=C/CC2C(C1)OC(=O)C2=C)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6? (5E)-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one 232.15 5318458 BXGC0044249 n.a C22H30O2 HAJGVUYNXHQLER-QTAXEDJGSA-N O=c1ccc(co1)[C@H]1CC[C@H]2[C@@H]1CC[C@H]1[C@@H]2CC[C@@H]2[C@H]1CCCC2 InChI=1S/C22H30O2/c23-22-12-6-15(13-24-22)17-8-9-21-19(17)11-10-18-16-4-2-1-3-14(16)5-7-20(18)21/h6,12-14,16-21H,1-5,7-11H2/t14-,16-,17-,18-,19-,20+,21+/m1/s1 326.22 BXGC0044250 2''-O-Acetylsaikosaponin a C44H70O14 SRKDRDBFLMDBPW-GXPBSCBUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C44H70O14/c1-22-30(49)34(58-37-35(55-23(2)47)32(51)31(50)24(19-45)56-37)33(52)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1 822.48 21637634 CHEMBL3613721 BXGC0044251 n.a C28H38O9 JNFYHGDAJJBXAT-GTLAPUOFSA-N CC(=O)O[C@H]1CC[C@@]2(C3(C1=C)[C@H](OC(=O)C)[C@H]1C(C3([C@H](C)C(=O)C1)[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)C)C InChI=1S/C28H38O9/c1-13-20(33)12-19-22(35-16(4)30)28-14(2)21(34-15(3)29)10-11-26(28,9)23(36-17(5)31)24(37-18(6)32)27(13,28)25(19,7)8/h13,19,21-24H,2,10-12H2,1,3-9H3/t13-,19+,21+,22-,23+,24+,26+,27?,28?/m1/s1 518.25 5321709 BXGC0044252 n.a C45H74O18 KNZSXKKCTOYLSV-SRRXYIDWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1- 902.49 BXGC0044253 n.a C29H40O2 OZXHGDBEMSKSQT-GUPYIIGRSA-N O=C1C=C2CC[C@@]3(C(=C2CC1(C)C)C=C[C@H]1[C@@]3(C)CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C29H40O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h8-9,16,21-22H,10-15,17H2,1-7H3/t21-,22-,27+,28-,29-/m1/s1 420.3 BXGC0044254 5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-7-[3,4,5-Trihydroxy-6-[(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxymethyl]Oxan-2-Yl]Oxy-2,3-Dihydrochromen-4-One C28H34O15 QUQPHWDTPGMPEX-UHFFFAOYSA-N COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 610.19 3594 CHEMBL1535112 BXGC0044255 Marchantin L C28H24O6 QBIZUKZOKBDSKL-UHFFFAOYSA-N OC1Cc2cccc(c2Oc2cccc(c2)CCc2cc(Oc3ccc1cc3)c(O)c(c2)O)O InChI=1S/C28H24O6/c29-23-6-2-4-20-16-24(30)19-9-11-21(12-10-19)33-26-15-18(14-25(31)27(26)32)8-7-17-3-1-5-22(13-17)34-28(20)23/h1-6,9-15,24,29-32H,7-8,16H2 456.16 5319278 BXGC0044256 37497-84-0 C11H9NO3 HLIJPUALSQELGB-UHFFFAOYSA-N COC(=O)c1cnc(c2c1cccc2)O InChI=1S/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13) methyl 1-oxo-2H-isoquinoline-4-carboxylate 203.06 641184 CHEMBL1697952 BXGC0044257 n.a C16H22O3 BYQJMTUWCSJESL-WBMJQRKESA-N COC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)C1)C InChI=1S/C16H22O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-14(17)11(2)13(16)9-12/h12H,1,5-9H2,2-4H3/t12-,16+/m1/s1 methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoate 262.16 13819153 BXGC0044258 Olealdehyde C18H34O ZENZJGDPWWLORF-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC=O InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9- (Z)-octadec-9-enal 266.26 5364492 50275297 CHEMBL486980 BXGC0044259 Meliatoosenin P C31H40O7 DKAIPRHRXZMLHA-ZEVDDQGFSA-N O=CC[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)C[C@@H]([C@H]1O2)c1ccoc1)OC3)C)O InChI=1S/C31H40O7/c1-7-16(2)28(34)37-22-13-21(33)29(4)15-36-25-26(29)30(22,5)20(8-10-32)31(6)23-17(3)12-19(18-9-11-35-14-18)24(23)38-27(25)31/h7,9-11,14,19-22,24-27,33H,8,12-13,15H2,1-6H3/b16-7+/t19-,20-,21-,22+,24-,25-,26+,27-,29-,30+,31-/m1/s1 524.28 56950634 BXGC0044260 n.a C14H10OS HDLFDRNEHPOIHC-FIFPYPGSSA-N C=CC#CC#C/C=C(/[S@](=O)C)\C#CC#CC InChI=1S/C14H10OS/c1-4-6-8-9-11-13-14(16(3)15)12-10-7-5-2/h4,13H,1H2,2-3H3/b14-13+/t16-/m1/s1 226.05 BXGC0044261 4,7-Dihydroxy-3-butylphthalide C12H14O4 QTMNSNQNVBIAJF-UHFFFAOYSA-N CCCCC1OC(=O)c2c1c(O)ccc2O InChI=1S/C12H14O4/c1-2-3-4-9-10-7(13)5-6-8(14)11(10)12(15)16-9/h5-6,9,13-14H,2-4H2,1H3 3-butyl-4,7-dihydroxy-3H-2-benzofuran-1-one 222.09 5316756 BXGC0044262 n.a C28H27N7O4 PZJASORXMKJZKP-XONHKANPSA-N N=C1N(C)C(=O)[C@]2(N1C)[C@@H](O)c1c3ccccc3[nH]c1[C@@]1([C@H]2c2c[nH]c3c2cccc3)N(C)C(=O)N(C1=O)C InChI=1S/C28H27N7O4/c1-32-24(38)28(34(3)25(32)29)20(16-13-30-17-11-7-5-9-14(16)17)27(23(37)33(2)26(39)35(27)4)21-19(22(28)36)15-10-6-8-12-18(15)31-21/h5-13,20,22,29-31,36H,1-4H3/b29-25+/t20-,22+,27-,28-/m1/s1 525.21 BXGC0044263 dopamine C8H11NO2 VYFYYTLLBUKUHU-FYFKOAPZSA-N NCCc1c([2H])c([2H])c(c(c1[2H])O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/i1D,2D,5D 4-(2-aminoethyl)-3,5,6-trideuteriobenzene-1,2-diol 153.08 11993858 BXGC0044264 Arteglasin A C17H20O5 IJNUSISHBLGZMG-JMZZHWKLSA-N CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H](C2)O1)C)C InChI=1S/C17H20O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h11-15H,2,5-6H2,1,3-4H3/t11-,12+,13+,14-,15-,17+/m0/s1 304.13 169494 BXGC0044265 8-O-Acetyl shanzhiside methyl ester C19H28O12 ARFRZOLTIRQFCI-BBNHTUTCSA-N OC[C@H]1O[C@@H](OC2OC=C([C@@H]3C2C(C)(OC(=O)C)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H28O12/c1-7(21)31-19(2)4-9(22)11-8(16(26)27-3)6-28-17(12(11)19)30-18-15(25)14(24)13(23)10(5-20)29-18/h6,9-15,17-18,20,22-25H,4-5H2,1-3H3/t9-,10-,11+,12?,13-,14+,15-,17?,18+,19?/m1/s1 methyl (4aS,5R)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 448.16 42620515 BXGC0044266 Litseglutine B C20H23NO4 MMPSCNRRQGVBGG-ZDUSSCGKSA-N COc1ccc2c(c1OC)c1c(OC)c(O)cc3c1[C@H](C2)N(C)CC3 InChI=1S/C20H23NO4/c1-21-8-7-12-10-14(22)19(24-3)18-16(12)13(21)9-11-5-6-15(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 (6aS)-1,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol 341.16 12016618 CHEMBL114186 BXGC0044267 Griseucin A C22H20O10 DKQCCDMPFPKSEP-VQSJXVRMSA-N CC(=O)O[C@@H]1C[C@@H](C)O[C@@]2([C@H]1O)O[C@@H]1CC(=O)O[C@@H]1C1=C2C(=O)c2c(C1=O)cccc2O InChI=1S/C22H20O10/c1-8-6-13(29-9(2)23)21(28)22(31-8)17-16(20-12(32-22)7-14(25)30-20)18(26)10-4-3-5-11(24)15(10)19(17)27/h3-5,8,12-13,20-21,24,28H,6-7H2,1-2H3/t8-,12-,13-,20+,21+,22-/m1/s1 444.11 10026466 BXGC0044268 n.a C45H72O16 LWMZJBVLZFGRJF-VOGSNJJGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-37(53)35(51)32(48)22(4)56-41)38(33(49)29(17-46)58-42)59-40-36(52)34(50)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 BXGC0044269 beta-SANTALOL C15H24O OJYKYCDSGQGTRJ-WZUFQYTHSA-N OC/C(=C\CCC1(C)C2CCC(C1=C)C2)/C InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5- (Z)-2-methyl-5-(3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol 220.18 5281532 BXGC0044270 n.a C26H36O11 HLZBRVYCKXUHSB-FTTCLZOFSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC3=C)OC(=O)[C@@H](C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H36O11/c1-9(2)19(28)25(33)34-15-6-10(3)13-7-14(11(4)17(13)23-18(15)12(5)24(32)37-23)35-26-22(31)21(30)20(29)16(8-27)36-26/h9,13-23,26-31H,3-8H2,1-2H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22+,23+,26+/m0/s1 524.23 BXGC0044271 cumic acid C10H12O2 CKMXAIVXVKGGFM-UHFFFAOYSA-M CC(c1ccc(cc1)C(=O)[O-])C InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1 4-propan-2-ylbenzoate 163.08 3417835 BXGC0044272 n.a C26H41NO2 VJYPILHMXGYWKP-JHKNHVMRSA-N O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2C[C@H]2[C@@H]3CC[C@H]3[C@@H]2CN2C[C@@H](C)CC[C@H]2[C@H]3O)C1)C InChI=1S/C26H41NO2/c1-15-3-8-24-25(29)20-7-6-18-19-5-4-16-11-17(28)9-10-26(16,2)23(19)12-21(18)22(20)14-27(24)13-15/h4,15,17-25,28-29H,3,5-14H2,1-2H3/t15-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-/m0/s1 399.31 BXGC0044273 n.a C26H30O9 YNJNXTVCNRVZJI-XGTMLCIVSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccco1)C)C)O)(C)C InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)10-14(25)34-22)7-8-23(3)19(12-6-5-9-31-12)33-21(30)20-26(23,24)35-20/h5-6,9,13-14,17-20,29H,7-8,10-11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1 486.19 BXGC0044274 Deacetoxyageratone C13H12O3 WCOLFOJRDDQQEN-UHFFFAOYSA-N CC(=C)c1oc2c(c1)cc(c(c2)C(=O)C)O InChI=1S/C13H12O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4-6,15H,1H2,2-3H3 1-(5-hydroxy-2-prop-1-en-2-yl-1-benzofuran-6-yl)ethanone 216.08 71336886 BXGC0044275 n.a C47H76O17 SQCCKQWKHJNUCU-YPXNMPMHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3CO[C@@H]([C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-22-30(50)37(64-39-35(55)33(53)31(51)25(19-48)61-39)36(56)40(60-22)62-26-20-59-38(34(54)32(26)52)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1- 912.51 BXGC0044276 n.a C37H32O13 NBAWIKFNFWOFRT-WWDJOLSMSA-N CO[C@H]([C@H]1[C@@H](C=C(CC1(C)C)C)c1cc(O)c(c2c1c(=O)c1c(o2)cc(cc1O)O)O)c1cc(O)c(c2c1c(=O)c1c(o2)cc(cc1O)O)O InChI=1S/C37H32O13/c1-13-5-17(16-10-21(42)30(44)35-25(16)32(46)27-19(40)6-14(38)8-23(27)49-35)29(37(2,3)12-13)34(48-4)18-11-22(43)31(45)36-26(18)33(47)28-20(41)7-15(39)9-24(28)50-36/h5-11,17,29,34,38-45H,12H2,1-4H3/t17-,29+,34-/m0/s1 684.18 BXGC0044277 Jatrophatrione C20H26O3 TYBGBKQPLBAYQG-YHDCGXKCSA-N C[C@H]1C=C2C(C1)C(=O)[C@]1(C)C(=O)CC([C@H]1CC(=O)/C(=C\2)/C)(C)C InChI=1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14?,16+,20-/m0/s1 314.19 9944685 BXGC0044278 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE C39H74O10 CKBIDVMLGPCBEK-VMCAWQEMSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H74O10/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h32-33,36-40,43-45H,3-31H2,1-2H3/t32-,33-,36+,37+,38-,39-/m1/s1 [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate 702.53 50904898 BXGC0044279 6'''-p-Hydroxybenzoylspinosin C35H36O17 UEJBQAKFBPGCJC-YGGCYOLSSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C35H36O17/c1-47-20-11-21-24(18(39)10-19(49-21)14-2-6-16(37)7-3-14)28(42)25(20)32-33(30(44)26(40)22(12-36)50-32)52-35-31(45)29(43)27(41)23(51-35)13-48-34(46)15-4-8-17(38)9-5-15/h2-11,22-23,26-27,29-33,35-38,40-45H,12-13H2,1H3/t22-,23-,26-,27-,29+, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate 728.2 101616452 BXGC0044280 n.a C16H20O9 BPDHZCGFGOWILW-MVZVBOLMSA-N COC(=O)[C@@]1(O)[C@H]2OC(=O)[C@H]([C@]3(C2)[C@@]([C@]21COC2=O)(O)CC[C@@H]3C)O InChI=1S/C16H20O9/c1-7-3-4-15(21)13(7)5-8(25-10(18)9(13)17)16(22,12(20)23-2)14(15)6-24-11(14)19/h7-9,17,21-22H,3-6H2,1-2H3/t7-,8-,9+,13+,14-,15-,16-/m0/s1 356.11 BXGC0044281 Shomaside A C27H30O16 AVWHRYVRVICHPX-DCUOCARWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(c(c2)O)O)O)C(=O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O16/c1-40-17-9-12(3-6-16(17)41-25-22(34)21(33)20(32)18(11-28)42-25)4-7-19(31)43-23(24(35)36)27(39,26(37)38)10-13-2-5-14(29)15(30)8-13/h2-9,18,20-23,25,28-30,32-34,39H,10-11H2,1H3,(H,35,36)(H,37,38)/b7-4+/t18-,20+,21+,22-,23-,25-,27-/m1/s1 (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid 610.15 46209783 CHEMBL1096589 BXGC0044282 Taccalonolide I C36H46O14 HKSRTGSAOLNZLX-UHFFFAOYSA-N CC(=O)OC1C2C(C(=O)C(C3C2(C)C(OC(=O)C)C2C(C3)O2)OC(=O)C)C2C(C1OC(=O)C)(C)C1C(C)C=C3C(C1C2O)(C)C(C)(O)C(=O)O3 InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(26(24)42)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(27(25(20)41)45-13(2)37)11-18-28(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3 702.29 5321587 BXGC0044283 Codonopsine C14H21NO4 WCNPJVPXLWJQIR-HKSFMPNISA-N COc1cc(ccc1OC)[C@@H]1[C@@H](O)[C@@H]([C@H](N1C)C)O InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/t8-,12-,13-,14-/m1/s1 (2R,3R,4R,5R)-2-(3,4-dimethoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol 267.15 442631 BXGC0044284 n.a C58H94O25 ZAPWQTQNJAINHZ-AEDQHDDNSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C InChI=1S/C58H94O25/c1-24-34(62)39(67)43(71)48(77-24)81-45-37(65)29(61)21-75-50(45)80-33-12-13-54(5)31(55(33,6)23-59)11-14-57(8)32(54)10-9-26-27-19-53(3,4)15-17-58(27,18-16-56(26,57)7)52(73)83-51-46(82-49-44(72)40(68)35(63)25(2)78-49)41(69)38(66)30(79-51)2 1190.61 BXGC0044285 Hematoxylin C16H14O6 WZUVPPKBWHMQCE-XJKSGUPXSA-N Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1 (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol 302.08 442514 50263183 CHEMBL477197 BXGC0044286 5-oxo-D-proline C5H7NO3 ODHCTXKNWHHXJC-GSVOUGTGSA-M [O-]C1=N[C@H](CC1)C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1/t3-/m1/s1 (2R)-2-carboxy-3,4-dihydro-2H-pyrrol-5-olate 128.03 7043982 BXGC0044287 isochlorogenic acid C16H18O9 CWVRJTMFETXNAD-PNQZTZQXSA-N O=C(O[C@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m0/s1 (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 12310829 BXGC0044288 n.a C57H92O26 MZIWGWDBQYWPJI-WZRCOZNRSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@H]3CC[C@@]3([C@H]4C[C@@H]4[C@H]3C(=C(O4)CC[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O InChI=1S/C57H92O26/c1-21(20-73-51-44(69)41(66)37(62)32(17-58)78-51)7-10-30-22(2)35-31(77-30)16-29-27-9-8-25-15-26(11-13-56(25,5)28(27)12-14-57(29,35)6)76-55-50(83-52-45(70)40(65)36(61)23(3)74-52)49(39(64)34(19-60)80-55)82-53-47(72)43(68)48(24(4)75-53)81-5 1192.59 BXGC0044289 (E)-3-(2,3,4-Trimethoxyphenyl)-1-(2,4,6-Trimethoxyphenyl)Prop-2-En-1-One C21H24O7 LUGJWTLKPPWJAI-VQHVLOKHSA-N COc1cc(OC)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1OC)OC)OC InChI=1S/C21H24O7/c1-23-14-11-17(25-3)19(18(12-14)26-4)15(22)9-7-13-8-10-16(24-2)21(28-6)20(13)27-5/h7-12H,1-6H3/b9-7+ (E)-3-(2,3,4-trimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one 388.15 10862032 CHEMBL595815 BXGC0044290 fibleucin C20H20O6 KVIOMDMYQSLLQA-AAMISZCHSA-N O=C1O[C@H](C[C@@]2(C1=CC[C@@]1([C@H]2[C@H]2C=C[C@]1(O)C(=O)O2)C)C)c1cocc1 InChI=1S/C20H20O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h3-5,7-8,10,13-15,23H,6,9H2,1-2H3/t13-,14-,15+,18-,19-,20+/m1/s1 356.13 44589004 CHEMBL519368 BXGC0044291 Cembrene C20H32 DMHADBQKVWXPPM-QXIQWJTQSA-N C/C/1=C\CC/C(=C/C/C=C(\C=C\[C@@H](CC1)C(C)C)/C)/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+/t20-/m0/s1 (1E,3Z,6E,10E,14S)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 272.25 11747713 BXGC0044292 trans-coutaric acid C13H12O8 INYJZRKTYXTZHP-MFFLNWJUSA-N O=C(O[C@@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(cc1)O InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+/t10-,11+/m1/s1 (2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid 296.05 72551455 BXGC0044293 secosubamolide A C22H40O4 GLIPXQAGIQSPTQ-BIZYMNTOSA-N CCCCCCCCCCCCCCC/C=C(\[C@@H](C(=O)C)O)/C(=O)OC InChI=1S/C22H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26-3)21(24)19(2)23/h18,21,24H,4-17H2,1-3H3/b20-18+/t21-/m1/s1 methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]octadec-2-enoate 368.29 24795973 BXGC0044294 n.a C18H26O10 ZCDXFTYPYJCBBM-GHDOGOLHSA-N OC/C=C/OCc1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O10/c1-24-11-6-10(9-26-5-3-4-19)7-12(25-2)17(11)28-18-16(23)15(22)14(21)13(8-20)27-18/h3,5-7,13-16,18-23H,4,8-9H2,1-2H3/b5-3+/t13-,14-,15+,16-,18+/m1/s1 402.15 BXGC0044295 n.a C30H48O3 WCGUUGGRBIKTOS-FTBVRPNCSA-N C[C@H]1CC[C@]2([C@H]([C@@H]1C)C1=CC[C@H]3[C@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22+,23-,24+,27-,28+,29-,30-/m0/s1 456.36 BXGC0044296 Swertiamarin C16H22O10 HEYZWPRKKUGDCR-KKWLQRDKSA-N C=C[C@H]1C(OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14?,15-,16+/m0/s1 (4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one 374.12 12443156 BXGC0044297 hupeheninoside C33H55NO7 YPEOJRRZBDHCLW-UHFFFAOYSA-N OCC1OC(OC2CCC3C(C2)(C)C2CC4C(C2CC3O)CCC2C4CN3CC(C)CCC3C2C)C(C(C1O)O)O InChI=1S/C33H55NO7/c1-16-4-9-26-17(2)19-6-7-20-21(23(19)14-34(26)13-16)10-25-22(20)11-27(36)24-8-5-18(12-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-32,35-39H,4-15H2,1-3H3 577.4 127202 BXGC0044298 Alaskene C15H24 HMKLOOMRRZKSNM-UKRRQHHQSA-N CC1=CC[C@@]2(CC1)[C@H](C)CCC2=C(C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13H,5-6,8-10H2,1-4H3/t13-,15-/m1/s1 (1R,5S)-1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-8-ene 204.19 91750202 BXGC0044299 n.a C24H50 OJXBLWMIJXWKQV-BKFWDETESA-N C[C@@H](CCC[C@H](CCCC(C)C)C)CCC[C@@H](CCCC(C)C)C InChI=1S/C24H50/c1-20(2)12-8-14-22(5)16-10-18-24(7)19-11-17-23(6)15-9-13-21(3)4/h20-24H,8-19H2,1-7H3/t22-,23+,24- 338.39 BXGC0044300 N-deacetyl-N-formylcolchicine C21H23NO6 HDSXDWASQCHADG-HNNXBMFYSA-N OC=N[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC InChI=1S/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide 385.15 23890 CHEMBL85710 BXGC0044301 O10-Natafuranamine C33H46N2O4 FBMFMDSVTBIJPB-CKTRUMDJSA-N CN([C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1[C@H]2C[C@H](O)[C@@H]2[C@]3(C1)C=C[C@@H]([C@]2(CO3)C)N=C(c1ccccc1)O)C)C)C InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38)/t20-,23+,24-,25+,26-,27-,28-,30+,31+,32-,33+/m0/s1 534.35 53316924 50335585 CHEMBL1651043 BXGC0044302 n.a C15H20O4 WRFQSAJQCWCJNX-SCOBNMCVSA-N OC/C=C\c1ccc2c(c1CO)O[C@@H](C2)C(O)(C)C InChI=1S/C15H20O4/c1-15(2,18)13-8-11-6-5-10(4-3-7-16)12(9-17)14(11)19-13/h3-6,13,16-18H,7-9H2,1-2H3/b4-3-/t13-/m0/s1 264.14 BXGC0044303 Eriodictyol-7,3-diglucoside C27H32O17 DPTVRZXQCBYWIK-MDHDDBBLSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(C(C3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,24?,25?,26-,27+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3-dihydrochromen-4-one 628.16 5317187 BXGC0044304 BRASILENOL C15H26O YAYULTVMGYOHHF-MPKXVKKWSA-N CC([C@H]1CC(C)(C)[C@@H](C2=C1CC[C@H]2C)O)C InChI=1S/C15H26O/c1-9(2)12-8-15(4,5)14(16)13-10(3)6-7-11(12)13/h9-10,12,14,16H,6-8H2,1-5H3/t10-,12-,14-/m1/s1 (3R,4S,7R)-3,5,5-trimethyl-7-propan-2-yl-1,2,3,4,6,7-hexahydroinden-4-ol 222.2 14758694 BXGC0044305 n.a C30H50O2 NJICGAVMYWKCMW-HSUNHJJFSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)C InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24+,27+,28-,29-,30+/m1/s1 (5R,8R,9S,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 442.38 12309262 BXGC0044306 Isothujone C10H16O USMNOWBWPHYOEA-OFQRNFBNSA-N O=C1C[C@]2(C([C@@H]1C)C2)C(C)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8?,10-/m0/s1 (1S,4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one 152.12 6432452 BXGC0044307 Cryptomerone C15H24O3 LDDORMALZFELGA-OCCSQVGLSA-N C=C([C@H]1CC(=O)C(=C[C@@H]1O)C)CCCC(O)(C)C InChI=1S/C15H24O3/c1-10(6-5-7-15(3,4)18)12-9-13(16)11(2)8-14(12)17/h8,12,14,17-18H,1,5-7,9H2,2-4H3/t12-,14+/m1/s1 (4S,5R)-4-hydroxy-5-(6-hydroxy-6-methylhept-1-en-2-yl)-2-methylcyclohex-2-en-1-one 252.17 101297688 BXGC0044308 Cedrusinin triacetate C25H28O8 RPGAWEBIJRTSRG-SQJMNOBHSA-N COc1cc(ccc1OC(=O)C)[C@H]1Oc2c([C@@H]1COC(=O)C)cc(cc2)CCCOC(=O)C InChI=1S/C25H28O8/c1-15(26)30-11-5-6-18-7-9-22-20(12-18)21(14-31-16(2)27)25(33-22)19-8-10-23(32-17(3)28)24(13-19)29-4/h7-10,12-13,21,25H,5-6,11,14H2,1-4H3/t21-,25+/m0/s1 3-[(2S,3R)-2-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-2,3-dihydro-1-benzofuran-5-yl]propyl acetate 456.18 101932601 BXGC0044309 n.a C27H40N2O2 HLFDVQQWQVJZDT-JGIOUYEESA-N CN[C@H](C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2=O)N=C(/C(=C/C)/C)O)C InChI=1S/C27H40N2O2/c1-7-16(2)25(31)29-23-13-15-27(5)21-12-14-26(4)19(17(3)28-6)10-11-20(26)18(21)8-9-22(27)24(23)30/h7,10,13,17-18,20-22,28H,8-9,11-12,14-15H2,1-6H3,(H,29,31)/b16-7+/t17-,18-,20-,21-,22-,26+,27+/m0/s1 424.31 BXGC0044310 n.a C30H30O7 CYONWSIQFYQFOS-KRWDZBQOSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c3c(O)cc(c4c3[C@H](Cc1c2=O)C(O4)(C)C)O)O)C InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3/t17-/m0/s1 502.2 BXGC0044311 esculentoside F C41H64O16 IZWDXDONQAMEHX-BZMKVPAPSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3(C([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3C[C@@](C)(CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O16/c1-36(34(50)51)10-12-41(35(52)53)13-11-39(4)19(20(41)14-36)6-7-25-37(2)15-21(44)31(38(3,18-43)24(37)8-9-40(25,39)5)57-32-29(48)27(46)23(17-54-32)56-33-30(49)28(47)26(45)22(16-42)55-33/h6,20-33,42-49H,7-18H2,1-5H3,(H,50,51)(H,52,53)/t20- (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradeca 812.42 3035561 BXGC0044312 Napelline C22H33NO3 AZAZKLKDEOMJBJ-XNCGQIBVSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4C[C@@H](C(C1)C(=C)[C@H]2O)O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1 359.25 16394550 BXGC0044313 n.a C28H28O13 YEMWKQFIGUCZFS-PBYGLRBLSA-N COc1cc(/C=C/C(=O)O[C@@H]2C[C@@]3(O[C@@H]([C@H]([C@@H]2O)O3)COC(=O)/C=C/c2ccc(c(c2)O)O)C(=O)OC)ccc1O InChI=1S/C28H28O13/c1-36-20-12-16(4-8-18(20)30)6-10-24(33)39-21-13-28(27(35)37-2)40-22(26(41-28)25(21)34)14-38-23(32)9-5-15-3-7-17(29)19(31)11-15/h3-12,21-22,25-26,29-31,34H,13-14H2,1-2H3/b9-5+,10-6+/t21-,22-,25-,26-,28+/m1/s1 methyl (1S,2R,3R,5S,7R)-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate 572.15 46184565 CHEMBL1077097 BXGC0044314 Magnolignan C C18H20O4 LHJCLTLPXXKFTJ-UHFFFAOYSA-N C=CCc1cc(ccc1O)c1cc(ccc1O)CC(CO)O InChI=1S/C18H20O4/c1-2-3-14-10-13(5-7-17(14)21)16-9-12(4-6-18(16)22)8-15(20)11-19/h2,4-7,9-10,15,19-22H,1,3,8,11H2 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2-diol 300.14 5319203 CHEMBL399697 BXGC0044315 n.a C13H7ClN2O2S IGWNCOYVTKHHFX-UHFFFAOYSA-N O=Cc1csc(n1)c1nc2cc(Cl)ccc2cc1O InChI=1S/C13H7ClN2O2S/c14-8-2-1-7-3-11(18)12(16-10(7)4-8)13-15-9(5-17)6-19-13/h1-6,18H 289.99 BXGC0044316 5-methylcoumarin-4-gentiobioside C22H28O13 LGVTTZBZMYKZOR-NYKIBTIESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(=O)oc4c3c(C)ccc4)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O13/c1-8-3-2-4-9-14(8)10(5-13(24)32-9)33-22-20(30)18(28)16(26)12(35-22)7-31-21-19(29)17(27)15(25)11(6-23)34-21/h2-5,11-12,15-23,25-30H,6-7H2,1H3/t11-,12-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one 500.15 3080987 BXGC0044317 4-methyl-3-hydroxyanthranilic acid C8H9NO3 OYZONAXDAWHDMN-UHFFFAOYSA-N OC(=O)c1ccc(c(c1N)O)C InChI=1S/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12) 2-amino-3-hydroxy-4-methylbenzoic acid 167.06 95222 BXGC0044318 Isoanhydroicaritin C21H20O6 RJANATGWWPNKAL-UHFFFAOYSA-N COc1cc(O)c2c(c1CC=C(C)C)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C21H20O6/c1-11(2)4-9-14-16(26-3)10-15(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one 368.13 5322079 BXGC0044319 PULCHELSTYRENE A C17H18O4 UVYHFBPNPIAPBP-HYXAFXHYSA-N COc1c(/C=C\Cc2ccc(cc2)O)ccc(c1OC)O InChI=1S/C17H18O4/c1-20-16-13(8-11-15(19)17(16)21-2)5-3-4-12-6-9-14(18)10-7-12/h3,5-11,18-19H,4H2,1-2H3/b5-3- 4-[(Z)-3-(4-hydroxyphenyl)prop-1-enyl]-2,3-dimethoxyphenol 286.12 11219892 CHEMBL462720 BXGC0044320 n.a C22H22O11 DHWNEGPEJBONNE-FOQGZHGDSA-N OC[C@H]1O[C@H](Oc2cc3CC(=C(C(=O)c3c(c2)O)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H22O11/c23-7-15-18(28)20(30)21(31)22(33-15)32-10-3-9-4-11(8-1-2-12(24)13(25)5-8)17(27)19(29)16(9)14(26)6-10/h1-3,5-6,15,18,20-28,30-31H,4,7H2/t15-,18+,20-,21-,22+/m1/s1 462.12 BXGC0044321 camphor C10H16O DSSYKIVIOFKYAU-OMNKOJBGSA-N O=C1CC2C([C@]1(C)CC2)(C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m1/s1 (4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one 152.12 10050 BXGC0044322 demethylaristofolin C16H10O4 QKUQFQPHGUCFMU-UHFFFAOYSA-N OC(=O)c1cc2OCOc2c2c1ccc1c2cccc1 InChI=1S/C16H10O4/c17-16(18)12-7-13-15(20-8-19-13)14-10-4-2-1-3-9(10)5-6-11(12)14/h1-7H,8H2,(H,17,18) naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 266.06 11780432 CHEMBL512559 BXGC0044323 Olivacine C17H14N2 ZIXGXMMUKPLXBB-UHFFFAOYSA-N Cc1nccc2c1cc1c3ccccc3[nH]c1c2C InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3 1,5-dimethyl-6H-pyrido[4,3-b]carbazole 246.12 CHEMBL306472 BXGC0044324 tatsiensine C27H39NO7 AARMMVPNMUKXKI-UHFFFAOYSA-N COC1CC23OCOC43C(OC(=O)C)C3C5(C6CC1C(C26)OC)C4N(CC)CC3(C)C=CC5OC InChI=1S/C27H39NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h8-9,15-23H,7,10-13H2,1-6H3 489.27 163526 BXGC0044325 n.a C19H22O5 PYPSGVNKYAOLQT-JLURMUQXSA-N O=C1C[C@H](C[C@H]2[C@H]1[C@H]1O[C@@]3([C@H](C1=O)[C@@H]1[C@H]2C(=O)O[C@@H]1C3)C)C(=C)C InChI=1S/C19H22O5/c1-7(2)8-4-9-12(10(20)5-8)17-16(21)15-14-11(6-19(15,3)24-17)23-18(22)13(9)14/h8-9,11-15,17H,1,4-6H2,2-3H3/t8-,9-,11+,12+,13-,14-,15-,17+,19-/m0/s1 330.15 21593886 CHEMBL4160092 BXGC0044326 Azukisaponin VI C54H86O25 YRJVEPWBEBAMTP-ALIOCGAUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]3(C)CC[C@]4([C@@H](C3)C3=CC[C@H]5[C@@]([C@@]3(CC4)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H InChI=1S/C54H86O25/c1-49-13-14-50(2,48(71)79-46-40(68)35(63)32(60)26(75-46)20-72-44-38(66)33(61)30(58)24(18-55)73-44)17-23(49)22-7-8-28-51(3)11-10-29(52(4,21-57)27(51)9-12-54(28,6)53(22,5)16-15-49)76-47-42(37(65)36(64)41(77-47)43(69)70)78-45-39(67)34(62)3 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a, 1134.55 101942167 BXGC0044327 12-Methoxyabieta-6,8,11,13-tetrene C21H30O NCPDWQQTBMASKJ-PZJWPPBQSA-N COc1cc2c(cc1C(C)C)C=C[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C21H30O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h8-9,12-14,19H,7,10-11H2,1-6H3/t19-,21+/m0/s1 (4aS,10aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene 298.23 11266522 BXGC0044328 2,4,7-trimethoxyphenanthrene C17H16O3 XMQKMUPVLZWRKF-UHFFFAOYSA-N COc1ccc2c(c1)ccc1c2c(OC)cc(c1)OC InChI=1S/C17H16O3/c1-18-13-6-7-15-11(8-13)4-5-12-9-14(19-2)10-16(20-3)17(12)15/h4-10H,1-3H3 2,4,7-trimethoxyphenanthrene 268.11 15693458 BXGC0044329 5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-3,6,7,8-Tetramethoxychromen-4-One C20H20O9 GVLMRDDSMVCWKB-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC InChI=1S/C20H20O9/c1-24-11-7-6-9(8-10(11)21)15-17(25-2)13(22)12-14(23)18(26-3)20(28-5)19(27-4)16(12)29-15/h6-8,21,23H,1-5H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one 404.11 369954 CHEMBL18351 BXGC0044330 gambogic acid C38H44O8 GEZHEQNLKAOMCA-CAYOSERRSA-N CC(=CCc1c2O[C@]34C5(C/C=C(/C(=O)O)\C)OC(C4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+/t23-,27?,36-,37?,38- 628.3 70639872 BXGC0044331 Dendroside G C21H34O10 WMRFBRVGDTWJAV-STRCJYIHSA-N OC[C@H]1O[C@@H](OC[C@H]2CC[C@H]3[C@]2(C)[C@@H](O)[C@H]2OC(=O)[C@@H]3[C@@]2(O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O10/c1-8(2)21(28)12-10-5-4-9(20(10,3)16(26)17(21)31-18(12)27)7-29-19-15(25)14(24)13(23)11(6-22)30-19/h8-17,19,22-26,28H,4-7H2,1-3H3/t9-,10-,11-,12-,13-,14+,15-,16+,17-,19-,20-,21+/m1/s1 446.22 10993984 BXGC0044332 (4S)-4,18-Epoxy-19-norkaur-16-ene C19H28O JYNWBNNRIMVSAN-GFAIHXBESA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@]2(CCC1)CO2)C InChI=1S/C19H28O/c1-13-10-18-9-6-16-17(2,7-3-8-19(16)12-20-19)15(18)5-4-14(13)11-18/h14-16H,1,3-12H2,2H3/t14-,15+,16+,17+,18-,19-/m1/s1 272.21 101321341 BXGC0044333 12-Phenyldodecanoic Acid C18H28O2 IXEHFJJSVBVZHI-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCc1ccccc1 InChI=1S/C18H28O2/c19-18(20)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,1-7,9,12-13,16H2,(H,19,20) 12-phenyldodecanoic acid 276.21 151922 93584 CHEMBL1567811 BXGC0044334 P-Nitrophenol C6H5NO3 BTJIUGUIPKRLHP-UHFFFAOYSA-N Oc1ccc(cc1)N(=O)=O InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H 4-nitrophenol 139.03 980 DB04417 NPO CHEMBL14130 BXGC0044335 Secologanin dimethyl acetal C19H30O11 HUVIXLWRQSMCLN-PXRCHJMLSA-N COC(C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3/t9-,10+,12-,14-,15+,16-,18+,19+/m1/s1 methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 434.18 157140 CHEMBL464473 BXGC0044336 n.a C30H48O3 BHHPRAFMEFGOLZ-FRGSVPKASA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20-,22-,23-,27-,28+,29+,30+/m0/s1 456.36 BXGC0044337 n.a C15H26O GFJIQNADMLPFOW-YDHLFZDLSA-N C=C[C@@]1(C)CC[C@@H](C[C@H]1C(=C)C)C(O)(C)C InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13-,15-/m0/s1 222.2 BXGC0044338 Smiglaside A C48H52O23 FLBSVECXTJOGJU-NFTPZBLCSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O[C@]2(COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O)OC(=O)C)COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C48H52O23/c1-25(49)63-23-38-44(66-26(2)50)43(59)45(67-27(3)51)47(68-38)71-48(24-65-40(56)17-11-29-8-14-32(53)35(20-29)61-5)46(69-41(57)18-12-30-9-15-33(54)36(21-30)62-6)42(58)37(70-48)22-64-39(55)16-10-28-7-13-31(52)34(19-28)60-4/h7-21,37-38,42-4 [(2R,3R,4S,5R)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3- 996.29 10079657 BXGC0044339 (R)-2-Benzylpropanal C10H12O HEPHYCJJLAUKSB-SECBINFHSA-N O=C[C@@H](Cc1ccccc1)C InChI=1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/t9-/m1/s1 (2R)-2-methyl-3-phenylpropanal 148.09 1549658 BXGC0044340 Tufulingoside C15H16O9 XCVOCJFOQNDTNC-VIVMMSDESA-N O[C@@H]1[C@H](O[C@H]([C@@H]([C@@H]1O)O)C)Oc1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C15H16O9/c1-5-11(18)13(20)14(21)15(23-5)24-9-4-22-8-3-6(16)2-7(17)10(8)12(9)19/h2-5,11,13-18,20-21H,1H3/t5-,11-,13-,14-,15+/m0/s1 5,7-dihydroxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 340.08 9949818 BXGC0044341 .beta.-Longipinene C14H22 VJRRUPHSDRBMPP-UHFFFAOYSA-N C=C1CCC2C3C1C2C(C)(C)CCC3 InChI=1S/C14H22/c1-9-6-7-11-10-5-4-8-14(2,3)13(11)12(9)10/h10-13H,1,4-8H2,2-3H3 190.17 524195 BXGC0044342 NSC687703 C24H20O9 LKCOZWLUAKSRQM-BIGSBDRZSA-N O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@H](C3)O)c1ccc(c(c1)O)O InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23+/m0/s1 (2R,3S,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one 452.11 10366587 BXGC0044343 3Beta-O-(Beta-D-Sarmentosyl)-16Beta-Acetoxy-14-Hydroxy-5Beta,14Beta-Card-20-(22)-Enolide C32H48O9 JLPDBLFIVFSOCC-YANMAMTOSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,27+,28+,29+,30+,31-,32+/m1/s1 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 576.33 44425149 CHEMBL413068 BXGC0044344 n.a C47H72O18 UDXYGRVMRBJWDC-IZJSTNNPSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@@H](C3=O)c1ccoc1C InChI=1S/C47H72O18/c1-21-26(13-14-57-21)27-11-12-29-28(39(27)50)10-9-25-15-31(30(49)19-47(25,29)5)61-36-16-32(54-6)43(22(2)58-36)63-37-17-33(55-7)44(23(3)59-37)64-38-18-34(56-8)45(24(4)60-38)65-46-42(53)41(52)40(51)35(20-48)62-46/h9,13-14,22-24,27-38,40-4 (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4b-met 924.47 24775699 BXGC0044345 Mimosine C8H10N2O4 WZNJWVWKTVETCG-RXMQYKEDSA-N OC(=O)[C@@H](Cn1ccc(=O)c(c1)O)N InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m1/s1 (2R)-2-azaniumyl-3-(3-hydroxy-4-oxopyridin-1-yl)propanoate 198.06 1257702 CHEMBL1741949 BXGC0044346 n.a C10H14O UQLNHDYBGCTZNJ-GUBZILKMSA-N O=C[C@@H]1C=C[C@@]2([C@H]1C2)C(C)C InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3-4,6-9H,5H2,1-2H3/t8-,9-,10-/m0/s1 150.1 BXGC0044347 lavandulol C10H18O CZVXBFUKBZRMKR-JTQLQIEISA-N OC[C@@H](C(=C)C)CC=C(C)C InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1 (2R)-5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol 154.14 5464156 BXGC0044348 vitexin-2-O-rhamnoside C27H30O14 LYGPBZVKGHHTIE-HUBYJIGHSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 5282151 CHEMBL1685070 BXGC0044349 n.a C27H32O15 HGMGIRJXPKZTBP-AURIBBKNSA-N OC[C@@H]1O[C@@H](Oc2cc3O[C@H](CC(=O)c3c(c2)O)c2ccc(c(c2)OC)O[C@H]2OC[C@]([C@@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O15/c1-37-17-4-11(2-3-15(17)41-26-24(35)27(36,9-29)10-38-26)16-7-14(31)20-13(30)5-12(6-18(20)40-16)39-25-23(34)22(33)21(32)19(8-28)42-25/h2-6,16,19,21-26,28-30,32-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24-,25-,26-,27-/m1/s1 596.17 BXGC0044350 Benzylmorphine C24H25NO3 RDJGWRFTDZZXSM-RNWLQCGYSA-N CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)OCc1ccccc1 InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1 (4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 375.18 5362507 BXGC0044351 n.a C42H64O13 WYLTZJOLSYIXGZ-GIVJUGRDSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@@](C3=O)(C)c1ccoc1C InChI=1S/C42H64O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28-39,43-44H,11-12,14,16-20H2,1-9H3/t22 776.43 BXGC0044352 Leucophyllin D C26H36O9 CUCNENMUNUSTEG-LYVLPCRDSA-N CC(=O)O[C@H]1C[C@H](OC(=O)C)C([C@@H]2[C@]1(C)[C@@H]1[C@@H](O)C[C@@H]3C[C@@]1([C@H]([C@@H]2O)OC(=O)C)C(=O)C3=C)(C)C InChI=1S/C26H36O9/c1-11-15-8-16(30)20-25(7)18(34-13(3)28)9-17(33-12(2)27)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1 492.24 101938884 BXGC0044353 Hyperforin C35H52O4 KGSZHKRKHXOAMG-HQKKAZOISA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=O)C(=C2O)CC=C(C)C)CC=C(C)C)C InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 (1R,5R,6R,7S)-2-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-2-ene-4,9-dione 536.39 441298 CHEMBL501711 BXGC0044354 n.a C41H28O27 OYPBFXPEIVEPRY-QYVHAINRSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]4[C@@H]1OC(=O)C1=CC(=O)C5(C([C@H]1c1c(C(=O)O[C@H]24)cc(c(c1O5)O)O)(O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-37(57)11-5-17(46)27(51)31-22(11)23-12(38(58)66-33)6-19(47)41(61,68-31)40(23,59)60)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30, 952.08 BXGC0044355 Puerarol C25H24O5 CGMGCGYLRFAMQF-VIZOYTHASA-N C/C(=C\Cc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2)O)/CCC=C(C)C InChI=1S/C25H24O5/c1-14(2)5-4-6-15(3)7-8-16-11-19-22(13-20(16)27)30-25(28)23-18-10-9-17(26)12-21(18)29-24(19)23/h5,7,9-13,26-27H,4,6,8H2,1-3H3/b15-7+ 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one 404.16 44257531 BXGC0044356 Onitin 2'-O-glucoside C21H30O8 IXDYXCFZRYXQBB-JQAJVKEVSA-N OC[C@H]1O[C@@H](OCCc2c(C)c(O)c3c(c2C)C(=O)C(C3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O8/c1-9-11(10(2)15(23)12-7-21(3,4)19(27)14(9)12)5-6-28-20-18(26)17(25)16(24)13(8-22)29-20/h13,16-18,20,22-26H,5-8H2,1-4H3/t13-,16-,17+,18-,20-/m1/s1 4-hydroxy-2,2,5,7-tetramethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one 410.19 91895473 BXGC0044357 Silandrin C25H22O9 CRPGUMMYQABYES-DNVKUUNQSA-N OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C25H22O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-9,19,23,25-29H,10-11H2,1H3/t19-,23+,25+/m0/s1 (2S)-5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 466.13 441663 BXGC0044358 n.a C29H40O11 MLZPINQGGDBAKV-YYZAXNALSA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)C(=O)[C@@H](O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H40O11/c1-27-9-8-18(40-26-24(35)22(33)17(30)12-39-26)21(32)16(27)5-4-15-20(27)23(34)25(36)28(2)14(7-10-29(15,28)37)13-3-6-19(31)38-11-13/h3,6,11,14-18,20-24,26,30,32-35,37H,4-5,7-10,12H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-,22+,23+,24-,26+,27+,2 5-[(3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-4,11,14-trihydroxy-10,13-dimethyl-12-oxo-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 564.26 21579656 BXGC0044359 costunolide C15H20O2 HRYLQFBHBWLLLL-NNHLIDDTSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@@H]2CC/C(=C/CC1)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14-/m0/s1 (3aS,6E,10E,11aS)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 232.15 12304109 BXGC0044360 Altissimanin D C60H98O7 YKUYAPUJNXSQNB-FBPSSCSWSA-N O=C(O[C@H](C(O)(C)C)[C@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)O)CC[C@]1(C)[C@H]2CC[C@@]3([C@]([C@@H]2CC[C@H]1C(=C)C)(C)CC[C@H]3[C@]1(C)CC[C@@H](O1)C(O)(C)C)C InChI=1S/C60H98O7/c1-36(2)38-17-18-42-40(23-32-59(15)46(24-33-58(42,59)14)60(16)34-26-48(67-60)52(6,7)64)54(38,10)29-27-49(63)66-50(53(8,9)65)44(61)35-37(3)39-21-30-57(13)43-19-20-45-51(4,5)47(62)25-28-55(45,11)41(43)22-31-56(39,57)12/h19,37-42,44-46,48,5 [(3S,4S,6S)-2,4-dihydroxy-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] 3-[(3R,3aS,5aS,6R,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-y 930.73 102194946 BXGC0044361 4-[(4-Hydroxyphenyl)Methyl]Phenol C13H12O2 PXKLMJQFEQBVLD-UHFFFAOYSA-N Oc1ccc(cc1)Cc1ccc(cc1)O InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2 4-[(4-hydroxyphenyl)methyl]phenol 200.08 12111 76093 CHEMBL138061 BXGC0044362 3',5'-Dihydroxy-3,4',5',6,7-pentamethoxy flavone C20H20O9 LXQUCUQNRDUIPD-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)OC)OC InChI=1S/C20H20O9/c1-24-13-7-9(6-10(21)17(13)25-2)16-20(28-5)15(23)14-12(29-16)8-11(22)18(26-3)19(14)27-4/h6-8,21-22H,1-5H3 7-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,5,6-trimethoxychromen-4-one 404.11 5316815 BXGC0044363 n.a C28H42O3 OVWOIKRVRHIVMW-BFLKVYFXSA-N O[C@H]1CC[C@]2([C@]3(C1)O[C@@H]3[C@H](C1=C2C=C[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)O)C InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h12-13,16,18-21,24-25,29-30H,3,7-11,14-15H2,1-2,4-6H3/t18-,19+,20-,21+,24+,25-,26-,27-,28-/m1/s1 426.31 BXGC0044364 Bilobanone C15H20O2 ORQIZUYAGXZVPI-LBPRGKRZSA-N CC(Cc1occ(c1)[C@H]1CC=C(C(=O)C1)C)C InChI=1S/C15H20O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12H,5-6,8H2,1-3H3/t12-/m0/s1 (5S)-2-methyl-5-[5-(2-methylpropyl)furan-3-yl]cyclohex-2-en-1-one 232.15 5315457 BXGC0044365 n.a C19H30O5 HRCVDYKTTYCITA-QYZNPUPPSA-N C=C[C@](CC/C=C(/[C@@H]([C@H](C=C(C)C)OC(=O)C)OC(=O)C)\C)(O)C InChI=1S/C19H30O5/c1-8-19(7,22)11-9-10-14(4)18(24-16(6)21)17(12-13(2)3)23-15(5)20/h8,10,12,17-18,22H,1,9,11H2,2-7H3/b14-10+/t17-,18-,19+/m0/s1 338.21 BXGC0044366 C16H13NO2 C16H13NO2 PKIWUAXCGOWBKS-UHFFFAOYSA-N Oc1cccc2c1c(=O)cc(n2C)c1ccccc1 InChI=1S/C16H13NO2/c1-17-12-8-5-9-14(18)16(12)15(19)10-13(17)11-6-3-2-4-7-11/h2-10,18H,1H3 5-hydroxy-1-methyl-2-phenylquinolin-4-one 251.09 71307707 BXGC0044367 Villosin C20H28O2 HVTQZHAAIRBKHO-YSLAMIOMSA-N C=C1CC[C@@H]2[C@]([C@H]1/C=C/C1=CCOC1=O)(C)CCCC2(C)C InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1 4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 300.21 16733738 CHEMBL1099266 BXGC0044368 Rel-Khayseneganin D C27H34O9 WZMQOORLOIIGRA-KFHOXVFPSA-N COC(=O)[C@@H]([C@H]1C(C)(C)OC(=O)C[C@H]2[C@]1(C)[C@H]1CC[C@@]3([C@@](O2)(C1=C)CC(=O)O[C@H]3c1cocc1)C)O InChI=1S/C27H34O9/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-17-11-18(28)36-24(2,3)21(26(16,17)5)20(30)23(31)32-6/h8,10,13,16-17,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,17-,20+,21-,22-,25-,26-,27-/m0/s1 502.22 71658779 CHEMBL2332192 BXGC0044369 Isoaromadendrene epoxide C15H24O GLKQAHXBJLGAFT-UHFFFAOYSA-N CC1CCC2C1C1C(C1(C)C)CC1C2(C)O1 InChI=1S/C15H24O/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11-15(9,4)16-11/h8-13H,5-7H2,1-4H3 220.18 534398 BXGC0044370 Cryptophycin 38 C35H43ClN2O8 PSNOPSMXOBPNNV-PJIUNSFYSA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@@H]1O[C@H]1c1ccccc1)C InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+ (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 654.27 10699481 CHEMBL450143 BXGC0044371 n.a C11H16O9S2 XCVWNCSDLXQGRQ-SNVBAGLBSA-L COc1cc(cc(c1[O-])OC)[C@H](S(=O)(=O)O)CCS(=O)(=O)[O-] InChI=1S/C11H16O9S2/c1-19-8-5-7(6-9(20-2)11(8)12)10(22(16,17)18)3-4-21(13,14)15/h5-6,10,12H,3-4H2,1-2H3,(H,13,14,15)(H,16,17,18)/p-2/t10-/m1/s1 354.01 BXGC0044372 n.a C25H28O7 GKENRJIRKFSNED-ILBGXUMGSA-N CC(=CCc1c2O[C@H](c3ccc(cc3O)O)[C@@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)C InChI=1S/C25H28O7/c1-12(2)5-8-16-20(28)17(9-6-13(3)4)24-19(21(16)29)22(30)23(31)25(32-24)15-10-7-14(26)11-18(15)27/h5-7,10-11,23,25-29,31H,8-9H2,1-4H3/t23-,25-/m1/s1 440.18 BXGC0044373 1,3,6,7-Tetrahydroxy-2-(2-Methylbut-3-En-2-Yl)-8-(3-Methylbut-2-Enyl)Xanthen-9-One C23H24O6 UVBQFJQAVCIWKR-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CC=C(C)C)O)O)(C)C InChI=1S/C23H24O6/c1-6-23(4,5)19-13(24)9-16-18(22(19)28)21(27)17-12(8-7-11(2)3)20(26)14(25)10-15(17)29-16/h6-7,9-10,24-26,28H,1,8H2,2-5H3 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)xanthen-9-one 396.16 44156959 CHEMBL249948 BXGC0044374 n.a C20H19NO5 PYSVDDOJZYIZTD-ZDUSSCGKSA-N COc1cc2c(c3c1OCO3)C[C@H]1c3c2c2OCOc2cc3CCN1C InChI=1S/C20H19NO5/c1-21-4-3-10-5-15-19(25-8-23-15)17-11-7-14(22-2)20-18(24-9-26-20)12(11)6-13(21)16(10)17/h5,7,13H,3-4,6,8-9H2,1-2H3/t13-/m0/s1 353.13 BXGC0044375 Ononin C22H22O9 MGJLSBDCWOSMHL-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 430.13 442813 50409313 CHEMBL465980 BXGC0044376 Lupulone C26H38O4 LSDULPZJLTZEFD-UHFFFAOYSA-M CC(=CCC1=C(O)C(C(=O)C(=C1[O-])C(=O)CC(C)C)(CC=C(C)C)CC=C(C)C)C InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1 5-hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-enyl)-3-oxocyclohexa-1,5-dien-1-olate 413.27 25202387 BXGC0044377 Cyclobutanol, 1-ethyl- C6H12O ZQXBPTKCIMXYMS-UHFFFAOYSA-N CCC1(O)CCC1 InChI=1S/C6H12O/c1-2-6(7)4-3-5-6/h7H,2-5H2,1H3 1-ethylcyclobutan-1-ol 100.09 145025 BXGC0044378 n.a C20H30 NEIFYILNUITPRQ-TUGVSPSRSA-N C/C/1=C\C[C@@]2(C)CC=C([C@@H]2CC/C(=C/CC1)/C)C(=C)C InChI=1S/C20H30/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11-12,19H,1,6,8-10,13-14H2,2-5H3/b16-7+,17-11+/t19-,20-/m0/s1 270.23 BXGC0044379 3-Epiecdysone C27H44O6 UPEZCKBFRMILAV-LVRQXCCVSA-N O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@H](C2)O)O)C)CCC(O)(C)C InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22-,23-,25+,26+,27+/m0/s1 (2S,3S,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 464.31 23724769 BXGC0044380 Arjunglucoside III C36H56O11 QRBQBRULJDJSSP-XTPLGFNASA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC(=O)[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(C)C)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O11/c1-31(2)10-12-36(30(45)47-29-25(42)24(41)23(40)20(16-37)46-29)13-11-34(6)17(22(36)28(31)44)14-18(38)26-33(5)15-19(39)27(43)32(3,4)21(33)8-9-35(26,34)7/h14,19-29,37,39-44H,8-13,15-16H2,1-7H3/t19-,20-,21+,22-,23-,24+,25-,26-,27+,28+,29+,3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aS,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylate 664.38 102117122 BXGC0044381 Bruceolide C21H26O10 YLWQKYSDNGHLAO-PWRINDRCSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14+,15+,16-,19-,20+,21-/m0/s1 438.15 99531 CHEMBL140588 BXGC0044382 3-P-O-Coumaroyl-1,2',6'-O-Triacetyl Sucrose C27H34O16 IUWNEFXWBDZQHK-PZHMIARSSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)O)O InChI=1S/C27H34O16/c1-13(29)37-11-19-21(34)23(36)24(39-15(3)31)26(40-19)43-27(12-38-14(2)30)25(22(35)18(10-28)42-27)41-20(33)9-6-16-4-7-17(32)8-5-16/h4-9,18-19,21-26,28,32,34-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 614.18 14841107 CHEMBL3262775 BXGC0044383 salicifoline C12H19NO2 REIMFKRWHOKOHQ-UHFFFAOYSA-O COc1ccc(cc1O)CC[N+](C)(C)C InChI=1S/C12H19NO2/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3/p+1 2-(3-hydroxy-4-methoxyphenyl)ethyl-trimethylazanium 210.15 160877 BXGC0044384 n.a C17H28O FQFKCVPCTWTEDI-QXRKNUMISA-N C=CCCCCC[C@H]1O[C@H]1C/C=C\C/C=C\CC InChI=1S/C17H28O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4-5,7,11,13,16-17H,2-3,6,8-10,12,14-15H2,1H3/b7-5-,13-11-/t16-,17+/m1/s1 248.21 BXGC0044385 1alpha-(3-Methoxy-4-hydroxybenzyl)-2-methyl-1,2,3,4-tetrahydro-6-methoxyisoquinoline-7-ol C19H23NO4 RUPUUZZJJXCDHS-HNNXBMFYSA-N COc1cc2CCN([C@H](c2cc1O)Cc1ccc(c(c1)OC)O)C InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-16(21)18(9-12)23-2/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1 (1S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 329.16 14357385 BXGC0044386 Methyl tormentate C31H50O5 RQWXHGLRDYGNGZ-FQCUKIAMSA-N COC(=O)C12CCC([C@@](C2C2=CCC3C(C2(CC1)C)(C)CCC1C3(C)CC(C(C1(C)C)O)O)(C)O)C InChI=1S/C31H50O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,18,20-24,32-33,35H,10-17H2,1-8H3/t18?,20?,21?,22?,23?,24?,27?,28?,29?,30-,31?/m1/s1 methyl (1R)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 502.37 5319792 BXGC0044387 Benzenemethanethiol C7H8S UENWRTRMUIOCKN-UHFFFAOYSA-N SCc1ccccc1 InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 phenylmethanethiol 124.03 7509 50325566 CHEMBL1224557 BXGC0044388 artemisinine C15H22O5 BLUAFEHZUWYNDE-UHFFFAOYSA-N O=C1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3 282.15 2240 CHEMBL345083 BXGC0044389 Lespeflorin G7 C21H22O5 JZCLWJAANXMNAY-JXFKEZNVSA-N COc1cc2[C@@H]3COc4c([C@@H]3Oc2c(c1O)CC=C(C)C)ccc(c4)O InChI=1S/C21H22O5/c1-11(2)4-6-14-19(23)18(24-3)9-15-16-10-25-17-8-12(22)5-7-13(17)20(16)26-21(14)15/h4-5,7-9,16,20,22-23H,6,10H2,1-3H3/t16-,20-/m0/s1 (6aR,11aR)-8-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 354.15 25243162 CHEMBL560103 BXGC0044390 (25S)-26-Acetoxy-3beta,5alpha-dihydroxyergosta-24(28)-ene-6-one C30H48O5 NAKFBERXHIFMJM-OYUKEOCBSA-N O[C@H]1CC[C@]2([C@@](C1)(O)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)[C@@H](COC(=O)C)C)C)C)C InChI=1S/C30H48O5/c1-18(20(3)17-35-21(4)31)7-8-19(2)24-9-10-25-23-15-27(33)30(34)16-22(32)11-14-29(30,6)26(23)12-13-28(24,25)5/h19-20,22-26,32,34H,1,7-17H2,2-6H3/t19-,20-,22+,23+,24-,25+,26+,28-,29-,30+/m1/s1 [(2S,6R)-6-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptyl] acetate 488.35 102018398 BXGC0044391 n.a C27H44O3 KZASYHCOTWMXPE-FPBFVKGXSA-N OC(=O)CC[C@H]1C(=O)CC[C@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@H]1CC[C@H]2C(C)C)C)C InChI=1S/C27H44O3/c1-17(2)18-7-10-21-24(18,3)13-15-27(6)22-11-9-20(28)19(8-12-23(29)30)25(22,4)14-16-26(21,27)5/h17-19,21-22H,7-16H2,1-6H3,(H,29,30)/t18-,19-,21+,22-,24-,25+,26+,27-/m0/s1 416.33 BXGC0044392 crocusatin L C10H16O3 HIZMOSZXHSNYFG-UHFFFAOYSA-N OCC1=C(C)C(O)C(=O)CC1(C)C InChI=1S/C10H16O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h9,11,13H,4-5H2,1-3H3 2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one 184.11 10419872 50250533 CHEMBL455866 BXGC0044393 n.a C22H35NO XGTRFWNUPBJUPH-UGCWKVCJSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2[C@@H](O)C)C)C1)C InChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3/t14-,16-,17-,19-,20-,21-,22+/m0/s1 329.27 BXGC0044394 n.a C21H30O6S AKVFHSQBKRFJIZ-WXFNBDTDSA-N CS/C=C\C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC)C1=C(C)C(=O)O[C@@]1(C2)OC InChI=1S/C21H30O6S/c1-12-17-18(24-4)20(3)13(2)15(26-16(22)9-10-28-6)8-7-14(20)11-21(17,25-5)27-19(12)23/h9-10,13-15,18H,7-8,11H2,1-6H3/b10-9-/t13-,14+,15-,18+,20+,21+/m0/s1 [(4S,4aS,5R,6S,8aR,9aR)-4,9a-dimethoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-3-methylsulfanylprop-2-enoate 410.18 15381664 BXGC0044395 LITSEACHROMOLAEVANE B C15H22O2 OHMUFLMVZOSQEE-LCYFTJDESA-N CC(=O)CC/C(=C/C1=C(C)CCC1=O)/C(C)C InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h9-10H,5-8H2,1-4H3/b13-9- 3-methyl-2-[(Z)-5-oxo-2-propan-2-ylhex-1-enyl]cyclopent-2-en-1-one 234.16 44566762 CHEMBL464962 BXGC0044396 khrinone B C16H12O7 HSMWTKNHVZRTCO-UHFFFAOYSA-N COc1cc(O)c(cc1O)c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C16H12O7/c1-22-13-5-10(18)8(4-11(13)19)9-6-23-14-3-7(17)2-12(20)15(14)16(9)21/h2-6,17-20H,1H3 3-(2,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxychromen-4-one 316.06 44613667 CHEMBL1080371 BXGC0044397 24-methyldesmosterol C28H46O YTFTXKBJICNYCV-PXBBAZSNSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C(C)C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,7-8,10-17H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 398.35 193567 BXGC0044398 Kaur-16-en-7alpha-ol C20H32O WJSZZAMAQPVPRJ-SCNSOLTMSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@H]2O)C(C)(C)CCC1)C InChI=1S/C20H32O/c1-13-11-20-12-14(13)6-7-15(20)19(4)9-5-8-18(2,3)16(19)10-17(20)21/h14-17,21H,1,5-12H2,2-4H3/t14-,15+,16-,17-,19+,20+/m1/s1 288.25 101995834 CHEMBL3426521 BXGC0044399 6-Methyl-2-[11-formyl-3,7,15-trimethyl-2,6,10,14-hexadecatetraene-1-yl]-2,5-cyclohexadiene-1,4-dione C27H36O3 LBHIBZMBLXNKLE-TZDKVAQASA-N O=C/C(=C\CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C1=O)C)/C)/C)/CCC=C(C)C InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3/b21-10+,22-15+,24-14- (2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienal 408.27 25225126 BXGC0044400 Arteanoflavone C19H18O8 ZHESTCBHMHKZNL-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O InChI=1S/C19H18O8/c1-23-14-5-9(6-15(24-2)19(14)26-4)12-7-10(20)16-13(27-12)8-11(21)18(25-3)17(16)22/h5-8,21-22H,1-4H3 5,7-dihydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 374.1 14104188 BXGC0044401 valerenol C15H24O KIQXKOUFPHTUQS-PNTQQESLSA-N OC/C(=C\[C@H]1CC[C@@H](C2C1=C(C)CC2)C)/C InChI=1S/C15H24O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8,11,13-14,16H,4-7,9H2,1-3H3/b10-8-/t11-,13+,14?/m0/s1 (Z)-3-[(4R,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol 220.18 91747207 BXGC0044402 pallidiflorin C16H12O4 YCUNGEJJOMKCGZ-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)ccc2 InChI=1S/C16H12O4/c1-19-11-7-5-10(6-8-11)12-9-20-14-4-2-3-13(17)15(14)16(12)18/h2-9,17H,1H3 5-hydroxy-3-(4-methoxyphenyl)chromen-4-one 268.07 5320382 BXGC0044403 n.a C25H31NO11 UEEFSWPSRLSUQJ-UCSVYGSWSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C=Cc1ccc[n+](c1)CCCC(=O)O)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H31NO11/c1-2-15-16(8-7-14-5-3-9-26(11-14)10-4-6-19(28)29)17(23(33)34)13-35-24(15)37-25-22(32)21(31)20(30)18(12-27)36-25/h2-3,5,7-9,11,13,15-16,18,20-22,24-25,27,30-32H,1,4,6,10,12H2,(H-,28,29,33,34)/t15-,16+,18-,20-,21+,22-,24+,25+/m1/s1 521.19 BXGC0044404 Symplocososide M C63H98O24 XPBNJNXKQVWGAY-SUCVEKIBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(C)C)OC(=O)/C=C(/CCC=C(C)C)\C)CO)O)C)C)[ InChI=1S/C63H98O24/c1-28(2)15-14-16-30(5)23-39(68)83-51-52(87-54(78)29(3)4)63(27-66)33(24-58(51,7)8)32-17-18-37-60(11)21-20-38(59(9,10)36(60)19-22-61(37,12)62(32,13)49(74)50(63)75)82-57-48(86-56-44(73)42(71)40(69)34(25-64)80-56)46(79-31(6)67)45(47(85-57)5 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropic 1238.64 16099385 CHEMBL497707 BXGC0044405 n.a C17H26O4 NROLLRKCRCVSPY-YAHBEDFBSA-N CC(=O)OC[C@H]([C@H]1CC(=O)[C@@H](C)CC/C=C(/CC1=O)\C)C InChI=1S/C17H26O4/c1-11-6-5-7-12(2)16(19)9-15(17(20)8-11)13(3)10-21-14(4)18/h6,12-13,15H,5,7-10H2,1-4H3/b11-6+/t12-,13+,15+/m0/s1 294.18 BXGC0044406 6-tetradecenol, E C14H28O MVQIAKPRNQLLOQ-CMDGGOBGSA-N CCCCCCC/C=C/CCCCCO InChI=1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h8-9,15H,2-7,10-14H2,1H3/b9-8+ (E)-tetradec-6-en-1-ol 212.21 6431327 BXGC0044407 10-Deacetyltaxol B C43H51NO13 ADDGUHVEJPNWQZ-GJKIWTKTSA-N C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O)\C InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50) 789.34 6440548 CHEMBL311251 BXGC0044408 Calceolarioside A C23H26O11 UHIGZYLCYRQESL-XAVWODIWSA-N OC[C@@H]1O[C@H](OCCc2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m0/s1 478.15 133568297 BXGC0044409 n.a C17H20O4 GDSJXJVNGSZTNG-ORDIRQJYSA-N CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=C)C=C2)C InChI=1S/C17H20O4/c1-8-5-6-12-9(2)7-13(20-11(4)18)15-10(3)17(19)21-16(15)14(8)12/h5-6,10,13-16H,1,7H2,2-4H3/t10-,13-,14-,15+,16+/m0/s1 288.14 BXGC0044410 Kalopanaxin B C31H40O16 FLTVKNMUKVSKPH-DYLVKDBTSA-N OC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C31H40O16/c1-14-22(33)24(35)26(37)30(44-14)47-28-19(41-3)11-16(12-20(28)42-4)29(39)43-13-21-23(34)25(36)27(38)31(46-21)45-17-8-7-15(6-5-9-32)10-18(17)40-2/h5-8,10-12,14,21-27,30-38H,9,13H2,1-4H3/b6-5+/t14-,21+,22-,23+,24+,25-,26+,27+,30-,31+/m0/s [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate 668.23 101600989 BXGC0044411 (?)-Isocaryachine-N-oxide C19H19NO5 WKFUCDKSFITCAL-AUSJPIAWSA-N COc1cc2c(cc1O)C[C@@H]1N(=O)([C@H]2Cc2c1cc1c(c2)OCO1)C InChI=1S/C19H19NO5/c1-20(22)14-3-10-5-16(21)17(23-2)7-12(10)15(20)4-11-6-18-19(8-13(11)14)25-9-24-18/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-,20+/m0/s1 341.13 102304444 BXGC0044412 n.a C15H20O4 PMPVLUJGPTUPRM-ATGSNQNLSA-N C[C@@H]1CO[C@]2(C1)C[C@@]1(C)CC[C@@](O2)(O1)c1ccoc1 InChI=1S/C15H20O4/c1-11-7-14(17-8-11)10-13(2)4-5-15(18-13,19-14)12-3-6-16-9-12/h3,6,9,11H,4-5,7-8,10H2,1-2H3/t11-,13+,14-,15-/m0/s1 264.14 BXGC0044413 n.a C68H112O37 XICMIEMSNDPOLK-XTDBJABVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H InChI=1S/C68H112O37/c1-23(20-91-59-49(84)45(80)41(76)33(16-69)96-59)8-13-68(90)24(2)38-32(105-68)15-30-28-7-6-26-14-27(9-11-66(26,4)29(28)10-12-67(30,38)5)95-65-58(104-62-51(86)44(79)39(74)25(3)94-62)53(88)55(36(19-72)99-65)102-64-54(89)57(43(78)35(18-71) 1520.69 BXGC0044414 (2S,5S,7S)-Dysideathiazole C13H16Cl6N2OS LPYBRIPPTDYUEU-CIUDSAMLSA-N OC(=N[C@H](c1nccs1)C[C@@H](C(Cl)(Cl)Cl)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C13H16Cl6N2OS/c1-7(12(14,15)16)5-9(11-20-3-4-23-11)21-10(22)6-8(2)13(17,18)19/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)/t7-,8-,9-/m0/s1 (3S)-4,4,4-trichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide 457.91 101657548 BXGC0044415 Luteone C20H18O6 MMPVAPMCVABQPS-UHFFFAOYSA-M CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1O)[O-])C InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3/p-1 3-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-5-olate 353.1 25245991 BXGC0044416 Isodictamnine C12H9NO2 FUVCJKNEOUWLPI-UHFFFAOYSA-N Cn1c2ccccc2c(=O)c2c1occ2 InChI=1S/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3 9-methylfuro[2,3-b]quinolin-4-one 199.06 442913 CHEMBL509839 BXGC0044417 n.a C40H75NO9 HOMYIYLRRDTKAA-HYVYTRKLSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+, 713.54 BXGC0044418 n.a C20H18NO4 OJDYKDYYXBXBIX-UHFFFAOYSA-N COc1c(OC)ccc2=C[C]3N(C=c12)CCc1c3cc2c(c1)OCO2 InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3 337.13 BXGC0044419 Flavanomarein C21H22O11 DGGOLFCPSUVVHX-RTHJTPBESA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 101781 CHEMBL1405715 BXGC0044420 n.a C45H72O18 GYLJGEBOXAPSRI-NLCXYSNCSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@H](O)C[C@@H](C4)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H72O18/c1-19(17-57-40-37(54)36(53)34(51)29(16-46)61-40)9-12-45(56-6)20(2)31-28(63-45)15-26-24-8-7-22-13-23(14-30(48)44(22,5)25(24)10-11-43(26,31)4)60-42-39(33(50)27(47)18-58-42)62-41-38(55)35(52)32(49)21(3)59-41/h7,20-21,23-42,46-55H,1,8-18H2, 900.47 BXGC0044421 (15E)-15-(2-Oxopropylidene)labd-8(20)-en-19-oic acid C23H36O3 KNRXBOCDMJMJJX-NLNPXBQKSA-N C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C/C=C/C(=O)C InChI=1S/C23H36O3/c1-16(8-6-9-18(3)24)10-12-19-17(2)11-13-20-22(19,4)14-7-15-23(20,5)21(25)26/h6,9,16,19-20H,2,7-8,10-15H2,1,3-5H3,(H,25,26)/b9-6+/t16-,19+,20-,22-,23+/m1/s1 (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E,3S)-3-methyl-7-oxooct-5-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 360.27 101675260 BXGC0044422 MEGxp0_000839 C21H30O9 FPYNOEOJFQHIMK-ARUCPLGTSA-N OC[C@H]1O[C@@H](O[C@H]2CC(=C)[C@H]3[C@@H]([C@@H]4[C@@H]2[C@H](C)C(=O)O4)C(=C)[C@H](C3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h9-19,21-26H,1-2,4-6H2,3H3/t9-,10-,11-,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1 (3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one 426.19 14138152 BXGC0044423 (R)-Methyl 5-oxopyrrolidine-2-carboxylate C6H9NO3 HQGPKMSGXAUKHT-SCSAIBSYSA-N COC(=O)[C@H]1CCC(=N1)O InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m1/s1 methyl (2R)-5-oxopyrrolidine-2-carboxylate 143.06 385461 BXGC0044424 4'-O-glucosyl-5-O-methylvisamminol C22H28O10 QVGFPTYGKPLXPK-OOBAEQHESA-N OC[C@H]1O[C@@H](OC([C@H]2Oc3c(C2)c(OC)c2c(c3)oc(cc2=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O10/c1-9-5-11(24)16-13(29-9)7-12-10(20(16)28-4)6-15(30-12)22(2,3)32-21-19(27)18(26)17(25)14(8-23)31-21/h5,7,14-15,17-19,21,23,25-27H,6,8H2,1-4H3/t14-,15+,17-,18+,19-,21+/m1/s1 (2S)-4-methoxy-7-methyl-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one 452.17 21670038 BXGC0044425 n.a C20H24O5 SWVDNEGGBBYXGS-ABSDTBQOSA-N O=C1O[C@@H]2[C@@H]3[C@@]1(CCCC3(C)C)c1c(C2=O)cc(c(c1O)O)C(C)C InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17,21,23H,5-7H2,1-4H3/t16-,17-,20+/m0/s1 344.16 BXGC0044426 n.a C20H24O7 NOONKDRVNQMQII-IZNOVGDZSA-N O=C1O[C@@H](C[C@H]2[C@@]1(C)C[C@@H]1OC(=O)[C@@]3([C@]1([C@@H]2CC[C@@H]3O)C)O)c1cocc1 InChI=1S/C20H24O7/c1-18-8-15-19(2)11(3-4-14(21)20(19,24)17(23)27-15)12(18)7-13(26-16(18)22)10-5-6-25-9-10/h5-6,9,11-15,21,24H,3-4,7-8H2,1-2H3/t11-,12-,13+,14+,15+,18-,19+,20+/m1/s1 376.15 BXGC0044427 Kudzusapogenol C C30H50O3 URRZRRQMNMZIAP-FMGQVEPTSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC([C@H](C1)O)(C)C)C)C)C InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)17-24(25)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24-,26-,27-,28+,29+,30+/m0/s1 (3S,4S,4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,10-diol 458.38 12442850 BXGC0044428 (1R)-3,3,5-Trimethyl-4-(3-oxobutyl)-4-cyclohexen-1beta-yl beta-D-glucopyranoside C19H32O7 BJFKUIUNGGPCAB-SGSCGOSXSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)CCC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h12,14-18,20,22-24H,5-9H2,1-4H3/t12-,14-,15-,16+,17-,18-/m1/s1 4-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one 372.21 101606458 BXGC0044429 n.a C24H32O3 LSWGCBZTDVMNJK-LFVVLXMOSA-N O=C(/C=C/c1ccccc1)OCC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@]2(O)C(C)C InChI=1S/C24H32O3/c1-17(2)24(26)14-13-18(3)21-11-9-20(15-22(21)24)16-27-23(25)12-10-19-7-5-4-6-8-19/h4-8,10,12,15,17-18,21-22,26H,9,11,13-14,16H2,1-3H3/b12-10+/t18-,21+,22+,24+/m1/s1 368.24 BXGC0044430 Julibroside II C102H164O48 KSJRKVPYZNVROG-LNKJTTDOSA-N OCC1OC(OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](OC4OC(C)C(C(C4O)O)OC(=O)/C(=C/CC[C@](OC4OC(C)C(C(C4O)O)O)(C=C)C)/C)(C=C)C)/C)C(CC3C3[C@](C[C@H]2O)(C)[C@]2(C)CCC4[C@](C2CC3)(C)CC[C@@H](C4(C)C)OC2OC(COC3OC(C)C(C(C3OC3OCC(C(C3O)O)O)O)O)C(C(C2O)O)O)(C)C)C(C(C1O InChI=1S/C102H164O48/c1-18-97(13,149-90-75(125)65(115)58(108)42(5)133-90)29-21-23-41(4)84(129)143-78-44(7)136-91(76(126)70(78)120)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)62(112)50(36-104)139-93)147-89-77(127)80(145-88-74( [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6bR,10S,12aR)-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydr 2157.04 5352114 BXGC0044431 n.a C20H30O3 QFVOYBUQQBFCRH-PDRABEQCSA-N OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CCC(C3)(C(=C)C1)O)C InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,17+,18+,19+,20?/m0/s1 318.22 BXGC0044432 12-hydroxychiloscypha-2,7-dione C15H20O3 HSEYGUUBMYCCIJ-PSOPSSQASA-N C[C@@]12[C@H](CCC2=CC(=O)C[C@@H]1C)C(=O)C(=C)CO InChI=1S/C15H20O3/c1-9(8-16)14(18)13-5-4-11-7-12(17)6-10(2)15(11,13)3/h7,10,13,16H,1,4-6,8H2,2-3H3/t10-,13+,15+/m0/s1 (1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one 248.14 10586644 CHEMBL462819 BXGC0044433 n.a C42H47NO12 FQRMDYWCKANQIL-CQSMMKHWSA-N COC(=O)c1cc2oc1C[C@H](C(=C)C)[C@@H](O)/C=C/1\[C@H]([C@H]([C@H]2C(=C)C)OC1=O)N[C@@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C InChI=1S/C42H47NO12/c1-17(2)21-12-28-24(40(47)51-10)15-32(53-28)34(20(7)8)38-36(25(11-27(21)44)42(49)55-38)43-35-26-16-31(54-41(26)48)33(19(5)6)30-14-23(39(46)50-9)29(52-30)13-22(18(3)4)37(35)45/h11,14-16,21-22,27,31,33-38,43-45H,1,3,5,7,12-13H2,2,4,6,8-1 757.31 BXGC0044434 F 12509A C21H28O4 KFAYECQGXSDHKU-XXHMAFKTSA-N C=C1CC[C@@H]2[C@]([C@H]1CC1=C(O)C(=O)C=C(C1=O)O)(C)CCCC2(C)C InChI=1S/C21H28O4/c1-12-6-7-17-20(2,3)8-5-9-21(17,4)14(12)10-13-18(24)15(22)11-16(23)19(13)25/h11,14,17,22,25H,1,5-10H2,2-4H3/t14-,17-,21+/m0/s1 3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione 344.2 9862964 BXGC0044435 Tremuloidin C20H22O8 FWPNCAYVELBDRB-UHFFFAOYSA-N OCC1OC(Oc2ccccc2CO)C(C(C1O)O)OC(=O)c1ccccc1 InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)26-20-18(17(24)16(23)15(11-22)27-20)28-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2 [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(hydroxymethyl)phenoxy]oxan-3-yl] benzoate 390.13 12444467 BXGC0044436 Patuletin 3-glucoside C22H22O13 AFBZFRQNKMLRPU-OOVDEOTFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O13/c1-32-20-10(26)5-11-13(15(20)28)16(29)21(19(33-11)7-2-3-8(24)9(25)4-7)35-22-18(31)17(30)14(27)12(6-23)34-22/h2-5,12,14,17-18,22-28,30-31H,6H2,1H3/t12-,14-,17+,18-,22+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 494.11 11968829 CHEMBL2037045 BXGC0044437 Gentioside C17H24O11 KSQVTHWVSWYGNQ-OANLTPPESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3=C[C@@H]([C@@]([C@@H]23)(C)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O11/c1-17(24)9(19)3-6-7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h3,5,8-13,15-16,18-22,24H,4H2,1-2H3/t8-,9+,10-,11-,12+,13-,15+,16+,17-/m1/s1 methyl (1S,6S,7S,7aS)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 404.13 101324899 BXGC0044438 3'-Prenylrubranine C30H34O4 FYCUILMSDSLIGD-LOORJNCASA-N CC(=CCc1c(O)c(C(=O)/C=C/c2ccccc2)c2c3c1O[C@]1(C)CC[C@@H]([C@H]3C1)C(O2)(C)C)C InChI=1S/C30H34O4/c1-18(2)11-13-20-26(32)25(23(31)14-12-19-9-7-6-8-10-19)28-24-21-17-30(5,34-27(20)24)16-15-22(21)29(3,4)33-28/h6-12,14,21-22,32H,13,15-17H2,1-5H3/b14-12+/t21-,22+,30-/m1/s1 458.25 56833868 BXGC0044439 n.a C36H55ClO5 ADIDLTWFZOYUMC-OECKDMSPSA-N CCCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCCCl InChI=1S/C36H55ClO5/c1-4-5-14-27-15-8-6-12-24(2)19-26-20-30(38)34(31(39)21-26)28(17-10-11-18-37)16-9-7-13-25(3)36(42)29-22-32(40)35(27)33(41)23-29/h20-25,27-28,36,38-42H,4-19H2,1-3H3/t24-,25-,27-,28+,36+/m0/s1 602.37 46939502 BXGC0044440 cis-Sabinene hydrate C10H18 GCTNBVHDRFKLLK-FIBVVXLUSA-N C[C@@H]1CC[C@@]2(C1C2)C(C)C InChI=1S/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3/t8-,9?,10+/m1/s1 (1S,4R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexane 138.14 101629835 BXGC0044441 n.a C19H22O6 KHSCYOFDKADJDJ-VCCANDMLSA-N OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2[C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13+,14+,15-,16-,17-/m1/s1 346.14 BXGC0044442 2,4-Dimethylbenzaldehyde C9H10O GISVICWQYMUPJF-UHFFFAOYSA-N O=Cc1ccc(cc1C)C InChI=1S/C9H10O/c1-7-3-4-9(6-10)8(2)5-7/h3-6H,1-2H3 2,4-dimethylbenzaldehyde 134.07 61814 BXGC0044443 Prerotundifuran C22H34O4 FWXSOZHEZZNUHJ-OZHOZXLLSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CC[C@@]1(O2)C=COC1 InChI=1S/C22H34O4/c1-15-13-17(25-16(2)23)18-19(3,4)7-6-8-20(18,5)22(15)10-9-21(26-22)11-12-24-14-21/h11-12,15,17-18H,6-10,13-14H2,1-5H3/t15-,17-,18+,20+,21-,22-/m1/s1 362.25 102090429 BXGC0044444 n.a C35H52O7 FESJRKLWENAEBD-IYUMCDNJSA-N CC[C@@H]([C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C(/[C@]2([C@H](C(=O)O1)C=C(C)[C@H](C2)OC)O)\C)C InChI=1S/C35H52O7/c1-9-21(2)32-24(5)15-16-34(42-32)19-28-18-27(41-34)14-13-23(4)31(36)22(3)11-10-12-26(7)35(38)20-30(39-8)25(6)17-29(35)33(37)40-28/h10-13,15-17,21-22,24,27-32,36,38H,9,14,18-20H2,1-8H3/b11-10+,23-13+,26-12+/t21-,22-,24-,27+,28-,29-,30-,31 584.37 BXGC0044445 trans-5-caranol C10H18O NZERPKAXZIGFLL-UHFFFAOYSA-N CC1CC(O)C2C(C1)C2(C)C InChI=1S/C10H18O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h6-9,11H,4-5H2,1-3H3 3,7,7-trimethylbicyclo[4.1.0]heptan-5-ol 154.14 564727 BXGC0044446 Butyrospermol C30H50O DICCPNLDOZNSML-XGKJEQFASA-N CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22+,23+,25+,26+,28-,29+,30-/m1/s1 (3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 12302182 BXGC0044447 n.a C17H16O3 DNLNYCCHXAULQA-BTDLBPIBSA-N C[C@@H]1CO[C@@]2(C1)OC(=O)c1c2ccc2c1cccc2C InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17-/m0/s1 268.11 BXGC0044448 n.a C30H48O2 YAXRKAKOIWXVHL-KGJRQOPQSA-N CC(=O)O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-10,19-21,24-28H,11-18H2,1-7H3/b9-8+/t20-,21-,24-,25+,26+,27+,28+,29-,30+/m0/s1 440.37 BXGC0044449 Prosapogenin 11 C86H138O41 ZHIRJRBJZYRFEI-BNIKXQDUSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@@H]([C@@H]([C@H]5O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O)O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC([C@H](C2)OC(=O)/C(=C/CC[C@](O[C@@H]2O[ InChI=1S/C86H138O41/c1-14-82(10,127-76-64(107)55(98)48(91)34(3)113-76)21-15-16-33(2)70(109)120-47-27-86(79(110)126-78-69(59(102)52(95)41(29-88)118-78)125-75-65(108)67(123-74-63(106)56(99)51(94)40(28-87)116-74)66(36(5)115-75)122-73-61(104)53(96)42(30-89)11 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR 1826.87 44566624 CHEMBL525241 BXGC0044450 Phthalic Anhydride C8H4O3 LGRFSURHDFAFJT-UHFFFAOYSA-N O=C1OC(=O)c2c1cccc2 InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H 2-benzofuran-1,3-dione 148.02 6811 CHEMBL1371297 BXGC0044451 kukoamine B C28H42N4O6 IWRAOCFRRTWUDF-UHFFFAOYSA-N NCCCN(C(=O)CCc1ccc(c(c1)O)O)CCCCNCCCN=C(CCc1ccc(c(c1)O)O)O InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37) N-[3-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide 530.31 10346914 BXGC0044452 5,6-Dihydroxy-2-Phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One C21H20O10 IPQKDIRUZHOIOM-IAAKTDFRSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/t14-,17-,19+,20-,21-/m1/s1 5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 5320313 CHEMBL516858 BXGC0044453 Pedaliin C22H22O12 WLDSVYQTJXGHOT-GSVZXUNASA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-14-6-13-16(11(26)5-12(32-13)8-2-3-9(24)10(25)4-8)18(28)21(14)34-22-20(30)19(29)17(27)15(7-23)33-22/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 5320439 CHEMBL1272196 BXGC0044454 Myrrhone C15H16O2 SHEOKDCVBGTHJG-QMMMGPOBSA-N C[C@@H]1CC(=O)c2c(C1)c1c(C)coc1cc2C InChI=1S/C15H16O2/c1-8-4-11-14(12(16)5-8)9(2)6-13-15(11)10(3)7-17-13/h6-8H,4-5H2,1-3H3/t8-/m0/s1 (8S)-1,5,8-trimethyl-8,9-dihydro-7H-benzo[e][1]benzofuran-6-one 228.12 71349601 BXGC0044455 Yadanzioside E C32H44O16 IZUDZNKPPXKFJY-DXMXMRDXSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,13-16,18-26,28,33,35-40H,8-10H2,1-5H3/t13-,14-,15+,16+,18+,19-,20+,21+,22+,23 684.26 101659160 BXGC0044456 Gamma-Tocotrienol C28H42O2 OTXNTMVVOOBZCV-WAZJVIJMSA-N C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol 410.32 5282349 CHEMBL120697 BXGC0044457 n.a C36H36N2O6 YSJFSRXIDTYKBR-XZTSFBBGSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5[C@H](C2)N(=O)(C)CCc5cc4Oc1c(c3)OC InChI=1S/C36H36N2O6/c1-37-13-11-24-19-33(41-4)35-36-34(24)27(37)15-21-5-8-25(9-6-21)42-30-17-22(7-10-29(30)40-3)16-28-26-20-32(44-36)31(43-35)18-23(26)12-14-38(28,2)39/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-,38+/m0/s1 592.26 BXGC0044458 n.a C20H30O2 AIJPLLCYKKDRHR-BMOYDIKJSA-N OC/C/1=C\[C@@H]2[C@H](C2(C)C)CC/C(=C/CC/C(=C/CC1=O)/C)/C InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12,17-18,21H,5,7-8,10-11,13H2,1-4H3/b14-6+,15-9+,16-12+/t17-,18-/m1/s1 (1R,4E,8E,12E,14R)-12-(hydroxymethyl)-4,8,15,15-tetramethylbicyclo[12.1.0]pentadeca-4,8,12-trien-11-one 302.22 53496644 BXGC0044459 n.a C29H46O2 HSTLAAROIVLTQM-GKBMSWRSSA-N C/C=C(/C(C)C)\CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,16,18-19,21,23-26,30H,8-15,17H2,1-6H3/b20-7+/t19-,21+,23-,24+,25+,26+,27-,28-,29+/m1/s1 426.35 BXGC0044460 Linalylformate C11H18O2 DVCHJFSLGUNEQZ-UHFFFAOYSA-M C=CC(C(=O)[O-])(CCC=C(C)C)C InChI=1S/C11H18O2/c1-5-11(4,10(12)13)8-6-7-9(2)3/h5,7H,1,6,8H2,2-4H3,(H,12,13)/p-1 2-ethenyl-2,6-dimethylhept-5-enoate 181.12 17998685 BXGC0044461 n.a C68H112O37 XICMIEMSNDPOLK-XYHXVIRNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@ InChI=1S/C68H112O37/c1-23(20-91-59-49(84)45(80)41(76)33(16-69)96-59)8-13-68(90)24(2)38-32(105-68)15-30-28-7-6-26-14-27(9-11-66(26,4)29(28)10-12-67(30,38)5)95-65-58(104-62-51(86)44(79)39(74)25(3)94-62)53(88)55(36(19-72)99-65)102-64-54(89)57(43(78)35(18-71) 1520.69 BXGC0044462 n.a C19H23NO5 DWXXGLPEQMCHLG-ZMKKGPNFSA-N CCO[C@@H]1O[C@H]2CN[C@H]3[C@@]2(c2c1cc1OCOc1c2)C=C[C@H](C3)OC InChI=1S/C19H23NO5/c1-3-22-18-12-7-14-15(24-10-23-14)8-13(12)19-5-4-11(21-2)6-16(19)20-9-17(19)25-18/h4-5,7-8,11,16-18,20H,3,6,9-10H2,1-2H3/t11-,16-,17+,18-,19+/m1/s1 345.16 BXGC0044463 n.a C19H25NO4 PBWIOAMUZKICDN-KRWDZBQOSA-N CC(=CCOc1cc(O)nc2c1cccc2)CC[C@@H](C(O)(C)C)O InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/t17-/m0/s1 4-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1H-quinolin-2-one 331.18 6992054 BXGC0044464 n.a C37H60O10 WLWKLTIIRAWGET-VVCIEKHWSA-N CC(=O)O[C@H]1[C@H](O)[C@@H]([C@@]2([C@]1(C)[C@@H]1CC[C@@H]3[C@@]4([C@@]1(CC2)C4)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)[C@]1(C)CC[C@@H](O1)C(O)(C)C InChI=1S/C37H60O10/c1-19(38)45-29-27(42)28(34(7)13-11-24(47-34)32(4,5)43)33(6)15-16-37-18-36(37)14-12-23(46-30-26(41)25(40)20(39)17-44-30)31(2,3)21(36)9-10-22(37)35(29,33)8/h20-30,39-43H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+,33-,34+,35 664.42 122187147 CHEMBL3608830 BXGC0044465 Kaur-15-en-17-al C20H30O MGLLQZRFPMQJME-YTYFBAJQSA-N O=CC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H30O/c1-18(2)8-4-9-19(3)16(18)7-10-20-11-14(5-6-17(19)20)15(12-20)13-21/h12-14,16-17H,4-11H2,1-3H3/t14-,16-,17+,19-,20+/m1/s1 286.23 101664166 BXGC0044466 n.a C9H13N3O6 XESARGFCSKSFID-JLDHAVMKSA-N OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)c1[nH]nc(c1O)C(=O)N InChI=1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7+,8-/m1/s1 259.08 BXGC0044467 13-Octadecenal C18H34O QIRGIHPYVVKWTO-AATRIKPKSA-N O=CCCCCCCCCCCC/C=C/CCCC InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5+ (E)-octadec-13-enal 266.26 5367670 BXGC0044468 Ergosterol Peroxide C28H44O3 VXOZCESVZIRHCJ-KGHQQZOUSA-N O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C3)C InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 428.33 5351516 50334064 CHEMBL434750 BXGC0044469 Camaric acid C35H52O6 RSKOPEQHBSFOLQ-OTHZFUNLSA-N C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](C1(C)C)(OC3)O)C)C(=O)O)/C InChI=1S/C35H52O6/c1-9-21(2)27(36)41-26-19-29(3,4)18-23-22-10-11-25-32(8,31(22,7)14-16-34(23,26)28(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)20-40-35/h9-10,23-26,39H,11-20H2,1-8H3,(H,37,38)/b21-9-/t23-,24-,25-,26+,31+,32+,33+,34-,35-/m0/s1 568.38 91895465 BXGC0044470 lirinidine C18H19NO2 YXVXMURDCBMPRH-AWEZNQCLSA-N COc1cc2CCN([C@@H]3c2c(c1O)c1ccccc1C3)C InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m0/s1 (6aS)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol 281.14 31069 BXGC0044471 plectranthol B C32H40O7 QIRPXSKEFCGQDR-FXZLDBAYSA-N CC(=CC(=O)Oc1c(cc2c(c1O)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)COC(=O)c1ccc(c(c1)O)O)C(C)C)C InChI=1S/C32H40O7/c1-18(2)14-26(35)39-29-22(19(3)4)15-20-9-11-25-31(5,12-7-13-32(25,6)27(20)28(29)36)17-38-30(37)21-8-10-23(33)24(34)16-21/h8,10,14-16,19,25,33-34,36H,7,9,11-13,17H2,1-6H3/t25-,31+,32-/m0/s1 [(1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6-(3-methylbut-2-enoyloxy)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 3,4-dihydroxybenzoate 536.28 70697883 BXGC0044472 2,4,6-triisopropylbenzene C15H24 VUMCUSHVMYIRMB-UHFFFAOYSA-N CC(c1cc(cc(c1)C(C)C)C(C)C)C InChI=1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3 1,3,5-tri(propan-2-yl)benzene 204.19 12860 CHEMBL3187859 BXGC0044473 Methyl 3-methyl-2-pentenoate C7H12O2 SLQFYMAWZYTVFZ-AATRIKPKSA-N CC/C(=C/C(=O)OC)/C InChI=1S/C7H12O2/c1-4-6(2)5-7(8)9-3/h5H,4H2,1-3H3/b6-5+ methyl (E)-3-methylpent-2-enoate 128.08 5362896 BXGC0044474 Saurucinol K C21H26O5 YPQNDHHCUQGPFN-YVACJMOASA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@@H]([C@@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13+,20+,21-/m1/s1 4-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 358.18 76335615 CHEMBL3105542 BXGC0044475 n.a C45H65N7O11 WQWACYPWBAFTDI-PIBGLXTRSA-N OC[C@@H]1N=C(O)[C@H](N=C(O)[C@@H](CC(C)C)N=C(O)[C@H](N=C([C@H](N=C([C@@H]([C@@H](OC1=O)C)N=C([C@H](N=C(C(C)C)O)Cc1ccccc1)O)O)CC(C)C)O)Cc1ccccc1)[C@@H](O)C InChI=1S/C45H65N7O11/c1-24(2)19-31-39(56)48-33(21-29-15-11-9-12-16-29)40(57)47-32(20-25(3)4)41(58)51-36(27(7)54)43(60)50-35(23-53)45(62)63-28(8)37(44(61)49-31)52-42(59)34(46-38(55)26(5)6)22-30-17-13-10-14-18-30/h9-18,24-28,31-37,53-54H,19-23H2,1-8H3,(H,46 N-[(2R)-1-[[(3S,6R,9R,12R,15R,18R,19S)-12-benzyl-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide 879.47 44613908 CHEMBL2304288 BXGC0044476 n.a C22H33NO2 GNHGBSZVNIWLJP-WFYCFNDHSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(CO)CC[C@@H]1[C@@H]2CCC2=CC(=O)C=C[C@]12C)C InChI=1S/C22H33NO2/c1-14(23-3)18-6-7-20-17-5-4-15-12-16(25)8-10-21(15,2)19(17)9-11-22(18,20)13-24/h8,10,12,14,17-20,23-24H,4-7,9,11,13H2,1-3H3/t14-,17-,18+,19+,20-,21-,22-/m0/s1 343.25 BXGC0044477 Zeaxanthins C40H56O2 JKQXZKUSFCKOGQ-QAYBQHTQSA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C)C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.43 5280899 CHEMBL2359248 BXGC0044478 Scorzoneroside B C47H76O19 WARVCCYDDIXGPS-MSIPDLLMSA-N OCC(C(C(COC(=O)[C@@]1(C)CC[C@]2(C(=C3C=CC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C1)CO)O)O)O InChI=1S/C47H76O19/c1-22-32(55)38(66-39-36(59)35(58)34(57)27(18-49)64-39)37(60)40(63-22)65-31-10-11-43(3)28(44(31,4)20-50)9-12-45(5)29(43)8-7-23-24-15-42(2,41(61)62-19-26(53)33(56)25(52)17-48)13-14-47(24,21-51)30(54)16-46(23,45)6/h7-8,22,25-40,48-60H,9-21 2,3,4,5-tetrahydroxypentyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4R,5R,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6 944.5 11968928 BXGC0044479 Octatriacontyl pentafluoropropionate C41H77F5O2 YWJGNYMMXDJUCM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F InChI=1S/C41H77F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-48-39(47)40(42,43)41(44,45)46/h2-38H2,1H3 octatriacontyl 2,2,3,3,3-pentafluoropropanoate 696.58 91693082 BXGC0044480 Taxezopidine H C35H44O9 SOSLCGUOOOQMEN-HNCSRTHDSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](C[C@@H](C2)C1(C)C)O)C InChI=1S/C35H44O9/c1-19-26-16-25-17-27(39)20(2)31(34(25,6)7)32(42-22(4)37)33(43-23(5)38)35(26,8)29(41-21(3)36)18-28(19)44-30(40)15-14-24-12-10-9-11-13-24/h9-15,25-29,32-33,39H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27+,28+,29+,32-,33+,35+/m1/s1 608.3 10698948 CHEMBL430558 BXGC0044481 Acalycixeniolide C C19H26O3 DQTYNKVIRJYJRR-QSUVVDIXSA-N C=C=CCC[C@@H]1C(=O)OC[C@@H]2[C@@H]1CC[C@]1(C)O[C@H]1CCC2=C InChI=1S/C19H26O3/c1-4-5-6-7-15-14-10-11-19(3)17(22-19)9-8-13(2)16(14)12-21-18(15)20/h5,14-17H,1-2,6-12H2,3H3/t14-,15+,16+,17+,19+/m1/s1 302.19 10518481 BXGC0044482 Methyl 6-O-[(Z)-3-(4-hydroxyphenyl)propenoyl]-beta-D-glucopyranoside C16H20O8 FDKJBXIGTBNKPD-HSYMESGMSA-N CO[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H20O8/c1-22-16-15(21)14(20)13(19)11(24-16)8-23-12(18)7-4-9-2-5-10(17)6-3-9/h2-7,11,13-17,19-21H,8H2,1H3/b7-4-/t11-,13-,14+,15-,16-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 340.12 102371158 BXGC0044483 n.a C22H30O6 JDNNFLXSRBMCSQ-KRQBBKCRSA-N CC(=O)OC[C@@H](C1=C(O)C(=O)C2=C(C1=O)[C@H](O)C[C@@H]1[C@]2(C)CCCC1(C)C)C InChI=1S/C22H30O6/c1-11(10-28-12(2)23)15-18(25)16-13(24)9-14-21(3,4)7-6-8-22(14,5)17(16)20(27)19(15)26/h11,13-14,24,26H,6-10H2,1-5H3/t11-,13+,14-,22-/m0/s1 390.2 BXGC0044484 (1S)-4alpha,20-[[(S)-p-Hydroxybenzylidene]bisoxy]-11,15-seco-1,11-cyclotaxa-11-ene-2alpha,5alpha,7beta,9alpha,10beta,13alpha,15-heptol 2-benzoate 5-acetate C36H44O12 VDJQDRDWUJZRBJ-SMEZGAEJSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H]([C@@]31CO[C@@H](O3)c1ccc(cc1)O)[C@H](OC(=O)c1ccccc1)[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2O)O)C)O)C(O)(C)C)C InChI=1S/C36H44O12/c1-18-23(39)16-35(33(3,4)44)26(18)27(41)29(42)34(5)24(40)15-25(46-19(2)37)36(17-45-32(48-36)21-11-13-22(38)14-12-21)28(34)30(35)47-31(43)20-9-7-6-8-10-20/h6-14,23-25,27-30,32,38-42,44H,15-17H2,1-5H3/t23-,24-,25-,27+,28-,29-,30-,32-,34+, [(2S,2'S,4S,4'R,5'R,5'aS,6'S,8'S,9'aR,10'S,10'aS)-8'-acetyloxy-2',4',5',6'-tetrahydroxy-2-(4-hydroxyphenyl)-10'a-(2-hydroxypropan-2-yl)-3',5'a-dimethylspiro[1,3-dioxolane-4,9'-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene]-10'-yl] benzoate 668.28 11296819 BXGC0044485 n.a C24H28O6 BUXFGRWORDRRTK-SUFPNDIZSA-N O=C(O[C@@H]1CCC([C@H]2[C@@]1(C)[C@H]1[C@H](O)OC(=O)C1=CC2)(C)C)/C=C/c1ccc(cc1)O InChI=1S/C24H28O6/c1-23(2)13-12-18(29-19(26)11-6-14-4-7-15(25)8-5-14)24(3)17(23)10-9-16-20(24)22(28)30-21(16)27/h4-9,11,17-18,20,22,25,28H,10,12-13H2,1-3H3/b11-6+/t17-,18+,20+,22+,24+/m0/s1 412.19 BXGC0044486 Plantainoside A C23H26O11 KOZSJSLASZUUFT-GCQWEDITSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)O InChI=1S/C23H26O11/c24-11-18-20(30)22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22+,23-/m1/s1 [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 478.15 5320625 BXGC0044487 Neobyakangelicol C17H16O6 UBAMGTKSOKGECF-LBPRGKRZSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@@H](C(=C)C)O InChI=1S/C17H16O6/c1-9(2)12(18)8-22-17-15-11(6-7-21-15)14(20-3)10-4-5-13(19)23-16(10)17/h4-7,12,18H,1,8H2,2-3H3/t12-/m0/s1 9-[(2R)-2-hydroxy-3-methylbut-3-enoxy]-4-methoxyfuro[3,2-g]chromen-7-one 316.09 92468408 BXGC0044488 3'-O-Methyl-5'-Hydroxydiplacone C26H30O7 UKCODVXNYJFPIN-OMKLEDIQSA-N COc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-9-17-18(27)12-22-24(25(17)30)19(28)13-21(33-22)16-10-20(29)26(31)23(11-16)32-4/h6,8,10-12,21,27,29-31H,5,7,9,13H2,1-4H3/b15-8+/t21-/m0/s1 (2S)-2-(3,4-dihydroxy-5-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 454.2 24824762 CHEMBL463675 BXGC0044489 lycoparin B C16H18N2O3 WGXNRDCZCRXOMJ-YRXQGLPXSA-N C=C[C@@H]1[C@H]2C=C(C[C@]1(NC)c1c(C2)nc(cc1)O)C(=O)O InChI=1S/C16H18N2O3/c1-3-11-9-6-10(15(20)21)8-16(11,17-2)12-4-5-14(19)18-13(12)7-9/h3-6,9,11,17H,1,7-8H2,2H3,(H,18,19)(H,20,21)/t9-,11+,16+/m0/s1 286.13 44586220 50271481 CHEMBL483513 BXGC0044490 Quercetin 3-(6''-ferulylglucoside) C31H28O15 PSBFVXDMNYDZMV-SMTCTBLTSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C31H28O15/c1-42-20-8-13(2-5-17(20)34)3-7-23(37)43-12-22-25(38)27(40)28(41)31(45-22)46-30-26(39)24-19(36)10-15(32)11-21(24)44-29(30)14-4-6-16(33)18(35)9-14/h2-11,22,25,27-28,31-36,38,40-41H,12H2,1H3/b7-3+/t22-,25-,27+,28-,31+/m1/s1 [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 640.14 11114901 BXGC0044491 Sitakisoside XI C58H94O24 YKKSPDBUAQWREB-YBYBLJQASA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(CO)[C@@H](O)C[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6OC[C@H]([C@@H]([C@H]6O)O)O)[C@H]([C@@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC2(C)C)C)[C@@H]([C@H]([C@@H InChI=1S/C58H94O24/c1-10-25(2)48(73)82-47-29(20-59)77-52(46(72)42(47)68)81-36-19-58(24-60)27(17-53(36,3)4)26-11-12-33-55(7)15-14-35(54(5,6)32(55)13-16-56(33,8)57(26,9)18-34(58)62)80-51-45(71)41(67)39(65)31(79-51)23-76-50-44(70)40(66)38(64)30(78-50)22-75-4 [(2R,3S,4R,5R,6R)-6-[[(3S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]ox 1174.61 101850147 BXGC0044492 n.a C15H10O6 BYXJBJUCNOOYRF-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(c(c2)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(17)9-5-11(18)13(19)14(20)15(9)21-12/h1-6,16,18-20H 6,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one 286.05 16657778 CHEMBL519331 BXGC0044493 n.a C15H19Cl6NO3 NWMDRGHUAJWWKA-HRDYMLBCSA-N O=C(N1[C@H](C[C@H](C(Cl)(Cl)Cl)C)C(=O)C(C1=O)(C)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C15H19Cl6NO3/c1-7(14(16,17)18)5-9-11(24)13(3,4)12(25)22(9)10(23)6-8(2)15(19,20)21/h7-9H,5-6H2,1-4H3/t7-,8+,9-/m1/s1 470.95 BXGC0044494 n.a C21H18O12 UHZMYIODMYOCOG-AOEKRCNNSA-N OC(=O)[C@H]1O[C@@H](Oc2c(O)c(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)11-5-9(23)13-12(31-11)6-10(24)14(25)18(13)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21-22,24-28H,(H,29,30)/t15-,16-,17-,19-,21+/m0/s1 462.08 BXGC0044495 3'-Methoxy-4'-hydroxy-7-(6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy)isoflavone C27H30O14 QVHNFTQJAYCHKT-MFYRMPRMSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O14/c1-36-18-6-12(2-5-16(18)29)15-8-37-17-7-13(3-4-14(17)20(15)30)40-25-23(33)22(32)21(31)19(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one 578.16 102131642 BXGC0044496 Globeflowery acid C13H16O4 RSUGJXKYNHLKBC-UHFFFAOYSA-N COc1cc(cc2c1OC(C)(C)CC2)C(=O)O InChI=1S/C13H16O4/c1-13(2)5-4-8-6-9(12(14)15)7-10(16-3)11(8)17-13/h6-7H,4-5H2,1-3H3,(H,14,15) 8-methoxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid 236.1 6451636 BXGC0044497 Nepalensinol F C56H42O12 YQQUILZPDYJDQJ-RRNVYHLCSA-N Oc1ccc(cc1)[C@@H]1[C@H]([C@H]2[C@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@H]3c4c2cc(O)cc4O[C@@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-2 906.27 101393403 BXGC0044498 Chebulic acid C14H12O11 COZMWVAACFYLBI-RVEJGNBFSA-N OC(=O)C[C@H](C1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)C(=O)O InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8?,11+/m1/s1 (2R)-2-[(3S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid 356.04 25255065 BXGC0044499 n.a C19H30O3 WBIJEFRHTANRST-RPEQJJBSSA-N O[C@@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2C[C@H](O)[C@@H]2[C@]1(C)CCC(=O)C2 InChI=1S/C19H30O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14+,15+,16-,17+,18-,19-/m1/s1 (5S,6S,8S,9S,10R,13R,14S,16R)-6,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 306.22 99573706 BXGC0044500 (6R,8S,9S)-3,6-Dimethyl-8,9-epoxy-10-methylene-6,7,8,9,10,11-hexahydrocyclodeca[b]furan-4(5H)-one C15H18O3 DHQZOOQNUWHCML-IIRLODAESA-N C[C@@H]1C[C@@H]2O[C@H]2C(=C)Cc2c(C(=O)C1)c(C)co2 InChI=1S/C15H18O3/c1-8-4-11(16)14-10(3)7-17-12(14)6-9(2)15-13(5-8)18-15/h7-8,13,15H,2,4-6H2,1,3H3/t8-,13-,15-/m0/s1 246.13 10444597 CHEMBL484254 BXGC0044501 8-Gingediol C19H32O4 RLBBNYBPCMIQMG-UHFFFAOYSA-N CCCCCCCC(CC(CCc1ccc(c(c1)OC)O)O)O InChI=1S/C19H32O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16-17,20-22H,3-9,11,14H2,1-2H3 1-(4-hydroxy-3-methoxyphenyl)dodecane-3,5-diol 324.23 5317588 BXGC0044502 Codeigene C18H21NO4 BDLSDHWCOJPHIE-KFUGMXNISA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN(=O)([C@H](C2)[C@@H]4C=C[C@@H]1O)C InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19-/m0/s1 (3S,4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7-ol 315.15 5359929 BXGC0044503 n.a C15H22O ORWURSUFHQIHMR-MPXAEWJHSA-N O=C1C[C@H]([C@]23[C@@H]1C(C)(C)[C@@H](C3)C(=CC2)C)C InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h5,10-11,13H,6-8H2,1-4H3/t10-,11+,13+,15+/m1/s1 218.17 12308772 BXGC0044504 n.a C20H28O3 ZVJZJSRGRVMUND-UUKONUISSA-N C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)C[C@@H]1OC(=O)C(=C1)C InChI=1S/C20H28O3/c1-11-5-6-15-17(16-14(11)7-8-20(16,4)22)19(15,3)10-13-9-12(2)18(21)23-13/h9,13-17,22H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,19+,20+/m1/s1 (2S)-2-[[(1S,1aR,4aR,7S,7aS,7bR)-7-hydroxy-1,7-dimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-1-yl]methyl]-4-methyl-2H-furan-5-one 316.2 76309888 CHEMBL3087760 BXGC0044505 Operculinoside A C43H74O14 WSPSRBVXDVGFMA-LJGRZBPHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)C[C@H]([C@@H]3[C@]2(C)CC[C@@](O2)(CO)C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C43H74O14/c1-21(2)43(20-46)16-15-42(8,57-43)29-22-9-10-27-39(5)13-12-28(38(3,4)26(39)11-14-40(27,6)41(22,7)17-23(29)47)55-37-35(33(51)31(49)25(19-45)54-37)56-36-34(52)32(50)30(48)24(18-44)53-36/h21-37,44-52H,9-20H2,1-8H3/t22-,23-,24-,25-,26+,27-, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,13R,14R,16R,17R)-16-hydroxy-17-[(2S,5S)-5-(hydroxymethyl)-2-methyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanth 814.51 54671472 CHEMBL1910785 BXGC0044506 Dihydrofoliamenthin C26H38O12 MLZWMRAJMJNMHR-FQPWINFJSA-N OC/C=C(\CCC[C@@H](C(=O)OC1OC(=O)C2=COC(C(C2C1)C=C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)/C InChI=1S/C26H38O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,8,12,14-16,18-22,25-31H,1,5-7,9-11H2,2-3H3/b13-8-/t14-,15?,16?,18+,19?,20+,21-,22+,25?,26-/m0/s1 [5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate 542.24 6325085 BXGC0044507 Fumaricine C21H23NO5 QDNMFIYGVRUVCE-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN(C12Cc2c(C1O)c1OCOc1cc2)C InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3 6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol 369.16 609998 BXGC0044508 Menthiafolin C28H40O12 BSSCPLRQUUGNAR-WMLOERPTSA-N OC[C@H]1O[C@@H](OC2OC=C3C(C2(C)C=C)(C)CC(OC3=O)OC(=O)/C(=C/CCC(C=C)(O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H40O12/c1-7-26(4,35)11-9-10-15(3)22(33)38-18-12-28(6)16(23(34)39-18)14-36-25(27(28,5)8-2)40-24-21(32)20(31)19(30)17(13-29)37-24/h7-8,10,14,17-21,24-25,29-32,35H,1-2,9,11-13H2,3-6H3/b15-10+/t17-,18?,19-,20+,21-,24+,25?,26?,27?,28?/m1/s1 [5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate 568.25 5319368 BXGC0044509 Chionaeoside D C35H54O9 DXJCPZYEMVPDFE-MQVHPIAMSA-N O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H]([C@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C35H54O9/c1-30(2)13-15-35(29(41)42)16-14-32(4)19(20(35)17-30)7-8-22-31(3)11-10-24(44-27-26(38)25(37)21(36)18-43-27)34(6,28(39)40)23(31)9-12-33(22,32)5/h7,20-27,36-38H,8-18H2,1-6H3,(H,39,40)(H,41,42)/t20-,21-,22+,23+,24-,25-,26+,27-,31+,32+,33+,34 (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 618.38 24179959 BXGC0044510 gamma-Linolenic acid C18H30O2 VZCCETWTMQHEPK-YHTMAJSVSA-N CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6+,10-9+,13-12+ (6E,9E,12E)-octadeca-6,9,12-trienoic acid 278.22 5353640 CHEMBL4127920 BXGC0044511 CAMPANULIN C30H50O KSXPPAGQQYHJFU-UUMPUPCCSA-N CC1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@@H]1[C@@]23CC[C@H](O2)C1(C)C)C)C InChI=1S/C30H50O/c1-24(2)13-14-26(5)15-16-27(6)21-10-9-20-25(3,4)23-11-12-30(20,31-23)29(21,8)18-17-28(27,7)22(26)19-24/h20-23H,9-19H2,1-8H3/t20-,21+,22+,23-,26+,27+,28-,29+,30+/m0/s1 426.39 14105810 BXGC0044512 n.a C28H32O15 FZQRUXCCSWOZFJ-MLFLQWBUSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C28H32O15/c1-9-18(32)21(35)23(37)27(39-9)43-26-22(36)19(33)10(2)40-28(26)42-25-20(34)17-14(31)7-12(29)8-16(17)41-24(25)11-4-5-13(30)15(6-11)38-3/h4-10,18-19,21-23,26-33,35-37H,1-3H3/t9-,10-,18-,19-,21+,22+,23+,26+,27-,28-/m0/s1 608.17 BXGC0044513 7-Deoxypanepoxydol C11H16O3 XNQYNBDARWOHSB-ZRUFSTJUSA-N CC(=CCC1=C[C@H](O)[C@H]2[C@@H]([C@@H]1O)O2)C InChI=1S/C11H16O3/c1-6(2)3-4-7-5-8(12)10-11(14-10)9(7)13/h3,5,8-13H,4H2,1-2H3/t8-,9+,10-,11+/m0/s1 (1S,2S,5R,6R)-4-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol 196.11 101967074 BXGC0044514 7-Tigloylplatynecine C13H21NO3 JVBOUYIVPAHNGB-JUUAVEPRSA-N OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12?/m1/s1 [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate 239.15 6428020 BXGC0044515 n.a C15H21BrO3 BYFHPYMVXVHPFO-KIICCLJJSA-N C#C/C=C/C[C@H]([C@@H]1O[C@H]2[C@@H](C1)O[C@H]([C@@H](C2)Br)CC)O InChI=1S/C15H21BrO3/c1-3-5-6-7-11(17)13-9-15-14(19-13)8-10(16)12(4-2)18-15/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13-,14-,15-/m1/s1 328.07 BXGC0044516 excoecariphenol A C21H24O11S XRNFFRYGBNKQME-BCEGIGFASA-N OC[C@H]1O[C@@H](Sc2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O11S/c22-6-14-15(28)16(29)17(30)21(31-14)33-20-13(27)5-10(24)8-4-12(26)18(32-19(8)20)7-1-2-9(23)11(25)3-7/h1-3,5,12,14-18,21-30H,4,6H2/t12-,14+,15+,16-,17+,18+,21-/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-chromene-3,5,7-triol 484.1 57391949 CHEMBL1939394 BXGC0044517 Laureatin C15H20Br2O2 QVSXXUNREJZJAN-UIJFIKHOSA-N CC[C@@H]([C@H]1C[C@@H](Br)[C@H]2C[C@@H]([C@@H](O1)C/C=C\C#C)O2)Br InChI=1S/C15H20Br2O2/c1-3-5-6-7-12-15-9-14(19-15)11(17)8-13(18-12)10(16)4-2/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11+,12-,13+,14+,15-/m0/s1 (1R,2R,4R,6S,7S)-2-bromo-4-[(1S)-1-bromopropyl]-6-[(Z)-pent-2-en-4-ynyl]-5,8-dioxabicyclo[5.1.1]nonane 389.98 11101243 BXGC0044518 7-Geranyloxy-1,3-dihydroxyxanthone C23H24O5 WOPKDKPJTJHLPB-OQLLNIDSSA-N C/C(=C\COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O)/CCC=C(C)C InChI=1S/C23H24O5/c1-14(2)5-4-6-15(3)9-10-27-17-7-8-20-18(13-17)23(26)22-19(25)11-16(24)12-21(22)28-20/h5,7-9,11-13,24-25H,4,6,10H2,1-3H3/b15-9+ 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,3-dihydroxyxanthen-9-one 380.16 5317563 CHEMBL4209191 BXGC0044519 Neorogioldiol C20H32Br2O2 ARJJMSRVKBBKMI-WLMMIMMTSA-N C=C([C@H]1[C@H](Br)[C@@H]2[C@H](C1(C)C)CC[C@@]2(C)O)[C@@H]1CC[C@]([C@@H](C1)Br)(C)O InChI=1S/C20H32Br2O2/c1-11(12-6-8-19(4,23)14(21)10-12)15-17(22)16-13(18(15,2)3)7-9-20(16,5)24/h12-17,23-24H,1,6-10H2,2-5H3/t12-,13-,14-,15+,16+,17+,19+,20-/m1/s1 462.08 12113782 BXGC0044520 Massoniresinol 4'-glucoside C26H34O13 LTWSTSXCASUIMQ-DMIPQKQBSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)CO[C@@H]([C@@]2(O)CO)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O13/c1-35-17-8-14(4-5-15(17)29)23-26(34,11-28)25(33,12-37-23)9-13-3-6-16(18(7-13)36-2)38-24-22(32)21(31)20(30)19(10-27)39-24/h3-8,19-24,27-34H,9-12H2,1-2H3/t19-,20-,21+,22-,23-,24-,25-,26+/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[[(3R,4S,5R)-3,4-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 554.2 11757377 CHEMBL488526 BXGC0044521 n.a C16H22O3 XFKBZIHXTPWMQJ-KBMXLJTQSA-N CC1=C2CC[C@]([C@@H]2CC2=C(C(=O)O[C@]2(C1)C)C)(C)O InChI=1S/C16H22O3/c1-9-8-16(4)12(10(2)14(17)19-16)7-13-11(9)5-6-15(13,3)18/h13,18H,5-8H2,1-4H3/t13-,15+,16+/m1/s1 262.16 BXGC0044522 5-Methylundecane C12H26 QULNVKABFWNUCW-UHFFFAOYSA-N CCCCCCC(CCCC)C InChI=1S/C12H26/c1-4-6-8-9-11-12(3)10-7-5-2/h12H,4-11H2,1-3H3 5-methylundecane 170.2 94213 BXGC0044523 8-Heptadecene C17H34 BIQKRILZMDQPHI-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCC InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h15,17H,3-14,16H2,1-2H3 heptadec-8-ene 238.27 520230 BXGC0044524 forsythide C16H22O11 CBXLCEGPMWRVQS-ALJFVJQCSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](CC3)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O11/c17-3-8-10(18)11(19)12(20)16(26-8)27-15-9-5(1-2-6(9)13(21)22)7(4-25-15)14(23)24/h4-6,8-12,15-20H,1-3H2,(H,21,22)(H,23,24)/t5-,6+,8-,9+,10-,11+,12-,15+,16+/m1/s1 (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4,7-dicarboxylic acid 390.12 15559328 BXGC0044525 osmanthuside B C29H36O13 PRTREKIVGSNQRM-DQHNYDBYSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O13/c1-15-22(34)23(35)24(36)29(39-15)42-27-25(37)28(38-13-12-17-4-9-19(32)10-5-17)40-20(14-30)26(27)41-21(33)11-6-16-2-7-18(31)8-3-16/h2-11,15,20,22-32,34-37H,12-14H2,1H3/b11-6+/t15-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 [(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 592.22 10438425 CHEMBL448999 BXGC0044526 10-O-trans-p-Methoxycinnamoylcatalpol C25H30O12 JRFQPVXQDUFGRY-BSOHKWAOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)/C=C/c4ccc(cc4)OC)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O12/c1-32-13-5-2-12(3-6-13)4-7-16(27)34-11-25-17-14(18(28)22(25)37-25)8-9-33-23(17)36-24-21(31)20(30)19(29)15(10-26)35-24/h2-9,14-15,17-24,26,28-31H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate 522.17 101937996 BXGC0044527 6'O-Acetylisobiflorin C18H20O10 JWEOEHHMAROPBL-FMBSHMROSA-N CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(C)cc2=O)O InChI=1S/C18H20O10/c1-6-3-8(20)12-9(21)4-10(22)13(17(12)27-6)18-16(25)15(24)14(23)11(28-18)5-26-7(2)19/h3-4,11,14-16,18,21-25H,5H2,1-2H3/t11-,14-,15+,16-,18+/m1/s1 [(2R,3S,4R,5R,6S)-6-(5,7-dihydroxy-2-methyl-4-oxochromen-8-yl)-3,4,5-trihydroxyoxan-2-yl]methyl acetate 396.11 101534492 BXGC0044528 TETRAHYDROPHTHALIC ANHYDRIDE C8H8O3 KMOUUZVZFBCRAM-UHFFFAOYSA-N O=C1OC(=O)C2C1CC=CC2 InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2 3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione 152.05 6810 CHEMBL8001 BXGC0044529 Microtropin F C16H30O10 PPDSPQGVZKJYIN-PCNPAADKSA-N CC[C@H](CO[C@@H]1O[C@H](COC(=O)[C@@]([C@H](O)C)(CC)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C16H30O10/c1-4-9(18)6-24-14-13(21)12(20)11(19)10(26-14)7-25-15(22)16(23,5-2)8(3)17/h8-14,17-21,23H,4-7H2,1-3H3/t8-,9-,10-,11-,12+,13-,14-,16+/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxybutoxy]oxan-2-yl]methyl (2S,3R)-2-ethyl-2,3-dihydroxybutanoate 382.18 102448009 BXGC0044530 pusilline C15H26N2 SLRCCWJSBJZJBV-KBUPBQIOSA-N C1CC[C@H]2N(C1)C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15-/m1/s1 234.21 6101950 BXGC0044531 Gomisin E C28H34O9 MLGBLGQFPHASJN-RKZUNUFISA-N COc1c(OC)cc2c(c1OC)c1c3C[C@@H]([C@@H]([C@H]2OC(=O)[C@]([C@@H](COc1c1c(c3)OCO1)C)(C)O)C)C InChI=1S/C28H34O9/c1-13-8-16-9-19-24(36-12-35-19)26-20(16)21-17(10-18(31-5)23(32-6)25(21)33-7)22(15(13)3)37-27(29)28(4,30)14(2)11-34-26/h9-10,13-15,22,30H,8,11-12H2,1-7H3/t13-,14+,15-,22+,28+/m0/s1 514.22 5317800 BXGC0044532 Evofolin B C17H18O6 QMYGRGKKZBRZKH-UHFFFAOYSA-N OCC(C(=O)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C17H18O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,18-20H,9H2,1-2H3 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one 318.11 5317306 CHEMBL448601 BXGC0044533 n.a C31H62O4 BQMPZRKQANYIQU-SSEXGKCCSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O InChI=1S/C31H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31(34)35-29-30(33)28-32/h30,32-33H,2-29H2,1H3/t30-/m1/s1 498.46 BXGC0044534 alpha-santalene C15H24 PGBNIHXXFQBCPU-ILXRZTDVSA-N CC(=CCC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1 (1R,3R,4S)-3-methyl-2-methylidene-3-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane 204.19 10889018 BXGC0044535 Pentanal, oxime C5H11NO YUKIAUPQUWVLBK-AATRIKPKSA-N CCCC/C=N/O InChI=1S/C5H11NO/c1-2-3-4-5-6-7/h5,7H,2-4H2,1H3/b6-5+ (NE)-N-pentylidenehydroxylamine 101.08 9601699 BXGC0044536 Dioscin C45H72O16 VNONINPVFQTJOC-ZGXDEBHDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 119245 50088500 CHEMBL507001 BXGC0044537 Isophysalin A C28H30O10 QACVUYYDSXFEJW-RKWIMMEGSA-N O[C@@H]1C=C2C=CCC(=O)[C@@]2([C@@H]2[C@@H]1[C@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)C1=C)C InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,14-15,17-19,29,34-35H,1,7-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27-,28-/m0/s1 526.18 101575890 BXGC0044538 n.a C14H20O3 OQDPINWRWLARPI-UBHSHLNASA-N O=C1C=C(C)[C@@]2([C@@](C1)(C)CC[C@@H](C2)C(=O)C)O InChI=1S/C14H20O3/c1-9-6-12(16)8-13(3)5-4-11(10(2)15)7-14(9,13)17/h6,11,17H,4-5,7-8H2,1-3H3/t11-,13-,14-/m0/s1 (4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one 236.14 71681103 CHEMBL2398789 BXGC0044539 24-methylenelophenol C29H48O RSMKYRDCCSNYFM-AAGDOFLISA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m1/s1 (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5283640 BXGC0044540 23-epi-26-deoxyactein C37H56O10 GCMGJWLOGKSUGX-WUHYQCRDSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@]3(O[C@H]1C2)OC[C@@]1([C@H]3O1)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,3 660.39 21668683 BXGC0044541 n.a C15H24N2O2 UGCQEPKCDSOOAO-ODXJTPSBSA-N O[C@H]1CCN2[C@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1=O)CCCC2 InChI=1S/C15H24N2O2/c18-11-4-6-16-9-10-7-12(14(16)8-11)15(19)17-5-2-1-3-13(10)17/h10-14,18H,1-9H2/t10-,11-,12+,13+,14+/m0/s1 264.18 BXGC0044542 Cytoglobosin D C32H38N2O4 PSEVHIVYAHBJDR-HMIIDTQCSA-N C[C@H]1C/C=C/[C@H]2C=C(C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)C(=O)/C=C/[C@@H]([C@@H](/C(=C/1)/C)O)O)C InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26-27,29-30,33,35,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,27-,29-,30 514.28 46209919 CHEMBL1098275 BXGC0044543 Terpecurcumin P C36H42O7 PAILXQYPOYJJRY-KFXUAKSZSA-N COc1cc(ccc1O)[C@H]1C2C[C@@H](C([C@@H]1C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)C=C2C)C(CC(=O)C=C(C)C)C InChI=1S/C36H42O7/c1-20(2)13-26(38)14-21(3)27-19-28-22(4)15-29(27)36(35(28)24-9-12-31(40)34(17-24)43-6)32(41)18-25(37)10-7-23-8-11-30(39)33(16-23)42-5/h7-13,15-18,21,27-29,35-37,39-40H,14,19H2,1-6H3/b10-7+,25-18-/t21?,27-,28?,29?,35+,36-/m1/s1 6-[(5S,6S,8R)-5-[(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-8-bicyclo[2.2.2]oct-2-enyl]-2-methylhept-2-en-4-one 586.29 102230688 BXGC0044544 Guttiferone F C38H50O6 QDKLRKZQSOQWJQ-LPEHXNHASA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28-,37-,38+/m1/s1 602.36 CHEMBL454261 BXGC0044545 Haginin C C16H14O5 NKZJSYQCTOOYEV-UHFFFAOYSA-N COc1c(O)ccc(c1O)C1=Cc2c(OC1)cc(cc2)O InChI=1S/C16H14O5/c1-20-16-13(18)5-4-12(15(16)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3 4-(7-hydroxy-2H-chromen-3-yl)-2-methoxybenzene-1,3-diol 286.08 44257525 BXGC0044546 Matsutakeol C8H16O VSMOENVRRABVKN-QMMMGPOBSA-N CCCCC[C@H](C=C)O InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1 (3R)-oct-1-en-3-ol 128.12 6992244 3OL CHEMBL1230177 BXGC0044547 triptonoditerpenic acid C21H28O4 GEFDLNPXEXVTCP-UHFFFAOYSA-N COc1cc2c(c(c1C(C)C)O)CCC1C2(C)CCC(=C1C)C(=O)O InChI=1S/C21H28O4/c1-11(2)18-17(25-5)10-16-14(19(18)22)6-7-15-12(3)13(20(23)24)8-9-21(15,16)4/h10-11,15,22H,6-9H2,1-5H3,(H,23,24) 8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid 344.2 132263 BXGC0044548 2,4,5-trihydroxypentanoic acid gamma-lactone C5H8O4 YIXDEYPPAGPYDP-IUYQGCFVSA-N OC[C@H]1OC(=O)C[C@@H]1O InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1 (4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-one 132.04 161815 CHEMBL98888 BXGC0044549 n.a C20H20O5 OXKVMFBAKVIYAC-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc2c1coc2c1ccc(cc1O)O InChI=1S/C20H20O5/c1-11(2)4-6-13-18(23)9-15-16(19(13)24-3)10-25-20(15)14-7-5-12(21)8-17(14)22/h4-5,7-10,21-23H,6H2,1-3H3 340.13 BXGC0044550 3-O-(2'E,4'Z-decadienoyl)ingenol C30H42O6 XMXZQPNIMGCMHC-JFSCPWEMSA-N CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10-,13-12+/t19-,21+,22-,24+,25-,27+,29+,30+/m1/s1 498.3 44575953 CHEMBL486883 BXGC0044551 Gomisin S C23H30O7 FNANNZAGLCKFOL-ZKTNFTSUSA-N COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c(c(c3)O)OC InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19-/m0/s1 418.2 14213995 CHEMBL2313596 BXGC0044552 n.a C24H32O7S DDMWYCBISCBTIJ-OVYDZPJRSA-N CS/C=C\C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)/C(=C\C)/C)[C@@]13[C@@](C2)(O1)OC(=O)[C@H]3C InChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7-/t14-,15+,16+,17-,21-,22+,23+,24-/m0/s1 464.19 102065430 BXGC0044553 acetylcarnitine C9H17NO4 RDHQFKQIGNGIED-UHFFFAOYSA-O OC(=O)CC(C[N+](C)(C)C)OC(=O)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1 (2-acetyloxy-3-carboxypropyl)-trimethylazanium 204.12 2 CHEMBL1625375 BXGC0044554 n.a C22H30O7 XQPBZGQNCZAVQT-WPDGMGOKSA-N CC(=O)OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)C(O)(OC2)[C@]12[C@H]3[C@H](O)C[C@H](C1)C(=C)C2=O InChI=1S/C22H30O7/c1-11-13-7-14(24)15-20-6-4-5-19(3,9-28-12(2)23)16(20)18(26)22(27,29-10-20)21(15,8-13)17(11)25/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14-,15+,16-,18+,19+,20-,21+,22?/m1/s1 406.2 BXGC0044555 (R)-2-Undecanol C11H24O XMUJIPOFTAHSOK-LLVKDONJSA-N CCCCCCCCC[C@H](O)C InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3/t11-/m1/s1 (2R)-undecan-2-ol 172.18 12512251 BXGC0044556 Suspenolic acid C10H14O4 IELQHZQCXAWVCI-UHFFFAOYSA-N CC(=O)OC1CCC(=CC(=O)O)CC1 InChI=1S/C10H14O4/c1-7(11)14-9-4-2-8(3-5-9)6-10(12)13/h6,9H,2-5H2,1H3,(H,12,13) 2-(4-acetyloxycyclohexylidene)acetic acid 198.09 10774324 BXGC0044557 guaia-1(10),11-diene C15H24 YHAJBLWYOIUHHM-NEJHNUGDSA-N CC(=C)[C@H]1CCC(=C2C(C1)[C@H](C)CC2)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15?/m1/s1 (3R,5S)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene 204.19 6432384 BXGC0044558 n.a C30H48O4 CGWUACFNBONANS-RCFNASHMSA-N OC(=O)[C@@H]1CC[C@]2([C@H](C1=C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H48O4/c1-18-19(25(31)32)10-14-27(4)20(18)11-16-29(6)23(27)9-8-21-22(12-15-28(21,29)5)30(7)17-13-24(34-30)26(2,3)33/h19-24,33H,1,8-17H2,2-7H3,(H,31,32)/t19-,20+,21-,22+,23-,24+,27+,28-,29-,30+/m1/s1 472.36 BXGC0044559 16-Episarpagine C19H22N2O2 VTVQHYQGTTVKDE-CGNJPCSLSA-N OC[C@H]1[C@H]2Cc3c([C@H]4N2C/C(=C/C)/[C@@H]1C4)[nH]c1c3cc(O)cc1 InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17+,18-/m0/s1 310.17 9548891 BXGC0044560 7-epi-4-Eudesmol C15H26O WMOPMQRJLLIEJV-SWLSCSKDSA-N CC1=C2C[C@H](CC[C@]2(CCC1)C)C(O)(C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m0/s1 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol 222.2 6428429 BXGC0044561 Urobilin C33H42N4O6 KDCCOOGTVSRCHX-UYMYUHGCSA-N CCC1=C(C)[C@@H](N=C1O)CC1=N/C(=C\c2[nH]c(c(c2CCC(=O)O)C)C[C@@H]2N=C(C(=C2CC)C)O)/C(=C1C)CCC(=O)O InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t26-,27-/m0/s1 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methylpyrrol-3-yl]propanoic acid 590.31 6433298 CHEMBL3121626 BXGC0044562 n.a C16H20O2 JEUYDTPWGDAPMX-ZANVPECISA-N CO[C@H]1CC[C@@H](c2c1cc1occ(c1c2C)C)C InChI=1S/C16H20O2/c1-9-5-6-13(17-4)12-7-14-16(10(2)8-18-14)11(3)15(9)12/h7-9,13H,5-6H2,1-4H3/t9-,13-/m0/s1 244.15 BXGC0044563 n.a C25H26Br4N4O8 WHMSDQSUQQPCBG-WIHVIGOGSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)CN=C(C2)C(=O)NCC(=O)CCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O InChI=1S/C25H26Br4N4O8/c1-39-18-12(26)5-24(20(35)16(18)28)7-14(32-10-24)22(37)31-9-11(34)3-4-30-23(38)15-8-25(41-33-15)6-13(27)19(40-2)17(29)21(25)36/h5-6,20-21,35-36H,3-4,7-10H2,1-2H3,(H,30,38)(H,31,37)/t20-,21-,24-,25+/m0/s1 825.85 BXGC0044564 Pomolic acid 28-O-beta-D-glucopyranosyl ester C36H58O9 RRIMLWHUVCZACL-HPUCWRFUSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3/t19-,21-,22+,23-,24+,25-,26+,27-,28-,29+,32+,33-,34-,35-, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 634.41 76322845 CHEMBL2253394 BXGC0044565 n.a C23H25NO4 MUSNTDDWXDJEFG-JBEBIEQOSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2(=O)CCC[C@@H]2C1)OC InChI=1S/C23H25NO4/c1-26-15-6-7-16-18(10-15)20-12-23(28-3)22(27-2)11-19(20)17-9-14-5-4-8-24(14,25)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-,24-/m1/s1 379.18 BXGC0044566 N-Deethylaconitine C32H43NO11 GYVGYFIPTOWNRV-BMTFSNIDSA-N COC[C@@]12CN[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C32H43NO11/c1-15(34)44-32-20-17(12-30(38,27(42-5)25(32)36)26(20)43-28(37)16-9-7-6-8-10-16)31-19(40-3)11-18(35)29(14-39-2)13-33-24(31)21(32)22(41-4)23(29)31/h6-10,17-27,33,35-36,38H,11-14H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,29+,30 617.28 102147497 BXGC0044567 1,2-Epoxy-7-octene C8H14O UKTHULMXFLCNAV-UHFFFAOYSA-N C=CCCCCC1OC1 InChI=1S/C8H14O/c1-2-3-4-5-6-8-7-9-8/h2,8H,1,3-7H2 2-hex-5-enyloxirane 126.1 29678 BXGC0044568 spionoside B C19H30O9 AQDQRSAVDNFBEA-YPVHWGLSSA-N OC[C@H]1O[C@@H](O[C@H](/C=C/[C@]2(O)[C@]3(C)CO[C@@]2(C)CC(=O)C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O9/c1-10(27-16-15(24)14(23)13(22)12(8-20)28-16)4-5-19(25)17(2)6-11(21)7-18(19,3)26-9-17/h4-5,10,12-16,20,22-25H,6-9H2,1-3H3/b5-4+/t10-,12+,13+,14-,15+,16+,17-,18-,19-/m0/s1 (1S,5S,8S)-8-hydroxy-1,5-dimethyl-8-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one 402.19 46881259 CHEMBL1088198 BXGC0044569 n.a C27H48O15 MGSRGGLQSUEKBX-OIFIDTGKSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CC[C@]4([C@H]3[C@@](C)(O)CC[C@@H]4O)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H48O15/c1-25(2,37)11-4-7-27(10-29)14(30)5-6-26(3,38)22(27)21(11)42-24-20(36)18(34)16(32)13(41-24)9-39-23-19(35)17(33)15(31)12(8-28)40-23/h11-24,28-38H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,26+,27+/m1/s1 612.3 BXGC0044570 Annomosin A C40H60O5 SAUDOPUDLXLFLB-IMLLTBIASA-N O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)[C@@H](C1)C(=O)OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(C=O)CCC1)C)C InChI=1S/C40H60O5/c1-34(23-41)13-5-15-36(3)29(34)11-17-38-19-26(7-9-31(36)38)28(21-38)33(43)45-25-40(44)22-39-18-12-30-35(2,24-42)14-6-16-37(30,4)32(39)10-8-27(40)20-39/h23-24,26-32,44H,5-22,25H2,1-4H3/t26-,27-,28-,29-,30-,31+,32+,34+,35+,36-,37-,38+,39+, 620.44 637019 BXGC0044571 n.a C30H48O3 PCKDIVVCHMEVBB-WWWBCOLUSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)[C@@H](O)C[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O3/c1-18(17-31)19-10-12-27(4)14-15-29(6)20(25(19)27)8-9-21-28(5)13-11-23(32)26(2,3)22(28)16-24(33)30(21,29)7/h19-22,24-25,31,33H,1,8-17H2,2-7H3/t19-,20+,21+,22-,24-,25+,27+,28+,29+,30-/m0/s1 456.36 76317490 CHEMBL3109390 BXGC0044572 n.a C19H20O6 COWVBDPRNJIICC-CYBMUJFWSA-N COC(=O)C[C@H](c1ccc(cc1O)OC)CC(=O)c1ccc(cc1)O InChI=1S/C19H20O6/c1-24-15-7-8-16(18(22)11-15)13(10-19(23)25-2)9-17(21)12-3-5-14(20)6-4-12/h3-8,11,13,20,22H,9-10H2,1-2H3/t13-/m1/s1 344.13 BXGC0044573 dillenic acid A C30H46O4 NBVTUOKZVAKXHI-PEHYGLTBSA-N O[C@@H]1C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C InChI=1S/C30H46O4/c1-25(2)21-10-11-30(7)22(28(21,5)17-20(31)23(25)32)9-8-18-19-16-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,26+,27-,28-,29+,30+/m0/s1 (2S,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 470.34 10412452 CHEMBL471681 BXGC0044574 n.a C28H36O4 QUGZOXCXHGEACS-ZFEQYVDASA-N O=C1O[C@H]2C[C@](C1=C)(C)OC[C@@H]2[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2 InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18-,19+,20+,21+,22-,23-,26-,27-,28-/m0/s1 436.26 BXGC0044575 n.a C19H32O3 NJFDVXNNCYQDEC-PDWFGAFOSA-N O[C@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2)O)C)O)C InChI=1S/C19H32O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16-,17-,18-,19+/m1/s1 (3S,5R,7R,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol 308.24 99574281 BXGC0044576 n.a C26H26O10 FRKNVAWDQIICIE-URIMNAHUSA-N O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1)O InChI=1S/C26H26O10/c1-11-18(29)20(31)21(32)25(33-11)35-24-19(30)17-15(28)10-16-14(8-9-26(2,3)36-16)23(17)34-22(24)12-4-6-13(27)7-5-12/h4-11,18,20-21,25,27-29,31-32H,1-3H3/t11-,18-,20+,21-,25+/m0/s1 498.15 BXGC0044577 n.a C17H24O6 ZOMYXKHCXGHGJT-ORXWAGORSA-N O=C([C@H](c1oc(C)c(c(=O)c1C)C)C)[C@H]([C@H]([C@H](C(=O)O)C)O)C InChI=1S/C17H24O6/c1-7-12(6)23-16(9(3)13(7)18)10(4)14(19)8(2)15(20)11(5)17(21)22/h8,10-11,15,20H,1-6H3,(H,21,22)/t8-,10-,11-,15-/m1/s1 324.16 BXGC0044578 24-Methylenecycloartanol Trans-Ferulate C40H58O2 LFXJONXXPRSBIC-DQJRSBEGSA-N O=C(O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)/C=C/c1ccccc1 InChI=1S/C40H58O2/c1-27(2)28(3)14-15-29(4)31-20-22-38(8)33-18-17-32-36(5,6)34(42-35(41)19-16-30-12-10-9-11-13-30)21-23-39(32)26-40(33,39)25-24-37(31,38)7/h9-13,16,19,27,29,31-34H,3,14-15,17-18,20-26H2,1-2,4-8H3/b19-16+/t29-,31-,32+,33+,34+,37-,38+,39-,40+ 570.44 102216743 BXGC0044579 Rubiatriol C30H50O2 SEUSNJUQUVUXAA-UACPZPFXSA-N O[C@@H]1C[C@@H]([C@@]2([C@@H]1[C@]1(C)CC=C3[C@@H]([C@]1(CC2)C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C(C)C InChI=1S/C30H50O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h11,18,20-25,31-32H,9-10,12-17H2,1-8H3/t20-,21+,22+,23-,24-,25+,27+,28+,29+,30-/m0/s1 (1R,3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,9-diol 442.38 183864 BXGC0044580 8-O-(2-Hydroxycinnamoyl)harpagide C24H30O12 DJKMUMSRTJVFJJ-XIZDZZMVSA-N OC[C@@H]1O[C@H](OC2OC=C[C@@]3(C2[C@@](C)(OC(=O)/C=C/c2ccccc2O)C[C@H]3O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H30O12/c1-23(36-16(28)7-6-12-4-2-3-5-13(12)26)10-15(27)24(32)8-9-33-22(20(23)24)35-21-19(31)18(30)17(29)14(11-25)34-21/h2-9,14-15,17-22,25-27,29-32H,10-11H2,1H3/b7-6+/t14-,15+,17-,18+,19-,20?,21+,22?,23-,24+/m0/s1 [(4aS,5R,7S)-4a,5-dihydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate 510.17 24883816 BXGC0044581 Garcinialiptone B C38H48O6 AFHKVDYTQYGRHC-JVFVNDAQSA-N CC(=CC[C@@]12C(=O)C(=C3[C@](C1=O)(C[C@H]([C@@H](O3)C=C(C)C)C(=C)C)C[C@@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H48O6/c1-21(2)11-13-26-19-37-20-27(24(7)8)30(17-23(5)6)44-34(37)31(32(41)25-12-14-28(39)29(40)18-25)33(42)38(35(37)43,36(26,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,30,39-40H,7,13,16,19-20H2,1-6,8-10H3/t26-,27-,30-,37+,38+/m0/s1 600.35 46184557 CHEMBL1077025 BXGC0044582 Khayalenoid E C29H34O9 YEAXMHFWUBJUEN-GYFLQMTFSA-N COC(=O)[C@H]([C@H]1C(C)(C)C(=O)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C InChI=1S/C29H34O9/c1-14(30)37-21(26(34)35-6)22-27(2,3)23(32)17-11-16-18(29(22,5)24(17)33)7-9-28(4)19(16)12-20(31)38-25(28)15-8-10-36-13-15/h8,10-11,13,17-19,21-22,25H,7,9,12H2,1-6H3/t17-,18-,19-,21-,22-,25-,28+,29+/m0/s1 526.22 71716357 CHEMBL2373965 BXGC0044583 Glycozolidal C15H13NO3 WCKFRKXQABCDRE-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(C=O)c(cc1[nH]2)OC InChI=1S/C15H13NO3/c1-18-10-3-4-13-12(6-10)11-5-9(8-17)15(19-2)7-14(11)16-13/h3-8,16H,1-2H3 2,6-dimethoxy-9H-carbazole-3-carbaldehyde 255.09 182690 CHEMBL2036045 BXGC0044584 Gitoxigenin C23H34O5 PVAMXWLZJKTXFW-ZGSFGNQMSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1C2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16?,17-,18+,20+,21+,22-,23+/m1/s1 3-[(3S,5R,8R,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 390.24 44144286 BXGC0044585 n.a C22H36O3 MIDQJBLRSOCEJR-LCSZQOBJSA-N OC[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC/C(=C/COC(=O)C)/C)C InChI=1S/C22H36O3/c1-16(11-14-25-18(3)24)7-9-19-17(2)8-10-20-21(4,15-23)12-6-13-22(19,20)5/h11,19-20,23H,2,6-10,12-15H2,1,3-5H3/b16-11+/t19-,20-,21+,22+/m0/s1 348.27 BXGC0044586 leucasperoside B C32H50O12 JPLVFJHIDXDOIR-UVDPIALLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC(=O)C2=C[C@@](CC[C@H]32)(C)C=C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H50O12/c1-6-31(4)9-7-16-15(12-31)17(35)11-20-30(2,3)21(8-10-32(16,20)5)43-29-27(25(39)23(37)19(14-34)42-29)44-28-26(40)24(38)22(36)18(13-33)41-28/h6,12,16,18-29,33-34,36-40H,1,7-11,13-14H2,2-5H3/t16-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28- (2S,4aS,4bR,7R,10aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one 626.33 11844236 CHEMBL449551 BXGC0044587 methylcatalpol C16H24O10 CQHVYUDLQLYNAI-GSKJLTDHSA-N CO[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]2([C@H]1O2)CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O10/c1-22-12-6-2-3-23-14(8(6)16(5-18)13(12)26-16)25-15-11(21)10(20)9(19)7(4-17)24-15/h2-3,6-15,17-21H,4-5H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13+,14+,15+,16-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-methoxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 376.14 53248734 CHEMBL1779143 BXGC0044588 13-Methyl-13-hydroxy-13,14-seco-17-norabieta-8(14),15-diene-19-oic acid C20H32O3 LMODNMXJBXUOQF-MSJBJCGKSA-N C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)(O)C InChI=1S/C20H32O3/c1-6-18(3,23)13-10-15-14(2)8-9-16-19(15,4)11-7-12-20(16,5)17(21)22/h6,15-16,23H,1-2,7-13H2,3-5H3,(H,21,22)/t15-,16+,18+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 320.24 73356501 CHEMBL2385457 BXGC0044589 (+)-Medioresinol di-O-beta-D-glucopyranoside C33H44O17 WENLQSBQPMFCOA-YWNVIYJKSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C2OCC3C2COC3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H44O17/c1-42-18-6-13(4-5-17(18)47-32-27(40)25(38)23(36)21(9-34)48-32)29-15-11-46-30(16(15)12-45-29)14-7-19(43-2)31(20(8-14)44-3)50-33-28(41)26(39)24(37)22(10-35)49-33/h4-8,15-16,21-30,32-41H,9-12H2,1-3H3/t15?,16?,21-,22-,23-,24-,25+,26+,27-,28 (2S,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 712.26 5319325 BXGC0044590 n.a C19H30O6 OZPCMTCOECGYQW-GFPCFBFFSA-N OC(=O)CC[C@H]1[C@@](C)(CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)C InChI=1S/C19H30O6/c1-12(20)25-19(4)11-8-13-17(2,14(19)6-7-15(21)22)9-5-10-18(13,3)16(23)24/h13-14H,5-11H2,1-4H3,(H,21,22)(H,23,24)/t13-,14-,17+,18-,19-/m1/s1 354.2 BXGC0044591 n.a C20H28O7 UQYNGSPDPASNLN-WACYWOKVSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@H](C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14+,17+,18-,19+,20+/m0/s1 (2S)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 380.18 46848576 BXGC0044592 artemidinol C13H12O3 QBZHMYUXUVZDQT-HWKANZROSA-N CC/C=C/c1oc(=O)c2c(c1)c(O)ccc2 InChI=1S/C13H12O3/c1-2-3-5-9-8-11-10(13(15)16-9)6-4-7-12(11)14/h3-8,14H,2H2,1H3/b5-3+ 3-[(E)-but-1-enyl]-5-hydroxyisochromen-1-one 216.08 23264915 CHEMBL471176 BXGC0044593 cornuside C24H30O14 SMTKSCGLXONVGL-UPIRYGIPSA-N C=C[C@H]1[C@@H](OC=C([C@H]1CCOC(=O)c1cc(O)c(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16-,18-,19+,20-,23+,24+/m1/s1 methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 542.16 11228694 BXGC0044594 n.a C18H32O16 XZPMNKBKBBYPRK-MNBLMWQZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@]3(CO)OC[C@H]([C@H]([C@@H]3O)O)O)O[C@@H]([C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H32O16/c19-1-6-9(23)11(25)12(26)17(33-6)34-14-10(24)7(32-16(29)13(14)27)3-31-18(4-20)15(28)8(22)5(21)2-30-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+,15+,16+,17+,18+/m1/s1 (2S,3S,4R,5R)-2-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 504.17 16035193 BXGC0044595 nudicaucin C C53H86O21 ULSOTXJNUTYKRK-DFRCHCFDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H86O21/c1-23-32(57)35(60)38(63)43(68-23)73-42-41(72-44-39(64)36(61)33(58)27(20-54)69-44)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,18-16-51(24,52)7)47(66)74-45-40(65)37(62)34(59)28(21-55)7 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyox 1058.57 21635821 CHEMBL444740 BXGC0044596 abieta-7(8),13(14)-diene C20H32 BBPXZLJCPUPNGH-CMKODMSKSA-N CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCCC3(C)C)C InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 (4aS,4bR,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene 272.25 443470 BXGC0044597 aristolochic acid B C16H9NO6 MEEXETVZNQYRSP-UHFFFAOYSA-N O=N(=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19) 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 311.04 108168 50306854 CHEMBL602280 BXGC0044598 Guvacine C6H9NO2 QTDZOWFRBNTPQR-UHFFFAOYSA-N OC(=O)C1=CCCNC1 InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) 1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate 127.06 3532 DB08848 90787 CHEMBL76768 BXGC0044599 Helonioside B C34H40O18 JYCVXPNFPCYFKL-LCYVLNELSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)O)(CO)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)ccc1O InChI=1S/C34H40O18/c1-17(36)47-14-24-28(41)30(43)31(44)33(49-24)52-34(16-35)32(50-27(40)11-7-19-5-9-21(38)23(13-19)46-3)29(42)25(51-34)15-48-26(39)10-6-18-4-8-20(37)22(12-18)45-2/h4-13,24-25,28-33,35,37-38,41-44H,14-16H2,1-3H3/b10-6+,11-7+/t24-,25-,28-,29 [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 736.22 21636195 BXGC0044600 Linalool oxide C10H18O2 BXOURKNXQXLKRK-UHFFFAOYSA-N CC(=CCCC(C1CO1)(O)C)C InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3 6-methyl-2-(oxiran-2-yl)hept-5-en-2-ol 170.13 102611 BXGC0044601 Fungisterol C28H48O PUGBZUWUTZUUCP-ZRKHGVCBSA-N O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-22,24-26,29H,7-9,11-17H2,1-6H3/t19-,20+,21-,22-,24+,25-,26-,27-,28+/m0/s1 (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 5283646 BXGC0044602 n.a C30H48O4 VVWRIMSHBALFKN-MMZUORMZSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](CC1)(C)C(=O)O)C)C)C InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,25+,26+,27-,28+,29+,30+/m0/s1 (2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 472.36 21594159 BXGC0044603 Licoricesaponin C2 C42H62O15 WPDHECQXVOACTR-KSHPUXFISA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3C[C@](C)(CC[C@@]3(CC[C@@]12C)C)C(=O)O)C)C InChI=1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 806.41 452864 BXGC0044604 n.a C41H68O12 AXJVNOOPMFNEHF-KFTGWWJYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C41H68O12/c1-36(2)16-22-21-8-9-26-38(4)12-11-28(39(5,20-43)25(38)10-13-41(26,7)40(21,6)15-14-37(22,3)27(45)17-36)52-35-33(29(46)23(44)19-50-35)53-34-32(49)31(48)30(47)24(18-42)51-34/h8,22-35,42-49H,9-20H2,1-7H3/t22-,23+,24+,25+,26+,27+,28-,29-,30 752.47 BXGC0044605 Adlumine C21H21NO6 SZDGAZFTAUFFQH-OALUTQOASA-N COc1cc2c(cc1OC)CCN([C@@H]2[C@H]1OC(=O)c2c1ccc1c2OCO1)C InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1 (6S)-6-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one 383.14 442155 CHEMBL510121 BXGC0044606 glucuronic acid C6H10O7 AEMOLEFTQBMNLQ-IJAWEHMJSA-N O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4+,6-/m0/s1 (2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 194.04 11869377 BXGC0044607 Myrcenediol C10H18O2 RAMZBSSISHLRAN-SECBINFHSA-N C=CC(=C)CC[C@H](C(O)(C)C)O InChI=1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5,9,11-12H,1-2,6-7H2,3-4H3/t9-/m1/s1 (3R)-2-methyl-6-methylideneoct-7-ene-2,3-diol 170.13 11240729 BXGC0044608 J3.535.734C C15H20O4 VITHJONQLOCSGP-BTQDYEIMSA-N C=C1[C@H](O)CC[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C InChI=1S/C15H20O4/c1-8-10-6-11-9(2)13(17)19-15(11,18)7-14(10,3)5-4-12(8)16/h10,12,16,18H,1,4-7H2,2-3H3/t10-,12+,14+,15-/m0/s1 264.14 132510446 BXGC0044609 Malyngamide S C26H42ClNO5 YISCQTHSBLSJHQ-JLKVJSSTSA-N CCCCC[C@@H](C/C=C/CCC(=NC/C(=C/Cl)/[C@H]1C(=O)C(C)(C)C(=O)[C@H]([C@@]1(C)O)C)O)OC InChI=1S/C26H42ClNO5/c1-7-8-10-13-20(33-6)14-11-9-12-15-21(29)28-17-19(16-27)22-24(31)25(3,4)23(30)18(2)26(22,5)32/h9,11,16,18,20,22,32H,7-8,10,12-15,17H2,1-6H3,(H,28,29)/b11-9+,19-16-/t18-,20+,22+,26-/m1/s1 (E,7S)-N-[(E)-3-chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]prop-2-enyl]-7-methoxydodec-4-enamide 483.28 643654 CHEMBL523553 BXGC0044610 n.a C29H46O OQMZNAMGEHIHNN-VOKLHQPFSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21-,23-,25-,26+,27+,28+,29-/m1/s1 410.35 BXGC0044611 Sayaendoside C19H28O10 UWKRNCNWJVCHGZ-DERWZFJFSA-N OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C19H28O10/c20-8-12-13(22)14(23)15(29-18-16(24)19(25,9-21)10-27-18)17(28-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1 (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4-diol 416.17 10993414 BXGC0044612 Hyoscyamine (D)- C17H23NO3 RKUNBYITZUJHSG-AUSYRVNMSA-N OC[C@@H](c1ccccc1)C(=O)OC1CC2CCC(C1)N2C InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m0/s1 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2R)-3-hydroxy-2-phenylpropanoate 289.17 25817 BXGC0044613 Neohesperidin C28H34O15 TWAZWVPPDIUVOD-UZRWAPQLSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2cc(O)cc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-14-6-15(31)20-16(32)8-17(41-18(20)7-14)11-3-12(30)5-13(4-11)38-2/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-2,3-dihydrochromen-4-one 610.19 24721685 CHEMBL4303218 BXGC0044614 3,7,8,4'-Tetrahydroxyflavone C15H10O6 YXNPLJZTPMOXKR-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2c(O)c(O)ccc2c(=O)c1O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,16-17,19-20H 3,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one 286.05 22239065 BXGC0044615 neoxanthin C40H56O4 PGYAYSRVSAJXTE-CLONMANBSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,3 (1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol 600.42 5281247 BXGC0044616 Eupatoriopicrin C20H26O6 XUPJVJIAMKIWBR-LNSAHRGWSA-N OC/C=C(/C(=O)O[C@H]1/C=C(\C)/CC/C=C(/C[C@H]2[C@H]1C(=C)C(=O)O2)\C)\CO InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h5,7,10,16-18,21-22H,3-4,6,8-9,11H2,1-2H3/b12-5+,13-10+,15-7+/t16-,17-,18+/m0/s1 [(3aR,4S,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate 362.17 24838342 BXGC0044617 n.a C30H48O4 HFGSQOYIOKBQOW-CGGNMCIZSA-N C[C@H]1CC[C@]2([C@@H]([C@@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 472.36 BXGC0044618 n.a C16H14N2O3 TVFJHRBUWCSCPK-SECBINFHSA-N CO[C@@H](c1cccc2c1nc1cccc(c1n2)C(=O)O)C InChI=1S/C16H14N2O3/c1-9(21-2)10-5-3-7-12-14(10)17-13-8-4-6-11(16(19)20)15(13)18-12/h3-9H,1-2H3,(H,19,20)/t9-/m1/s1 282.1 BXGC0044619 n.a C10H12O2 CNXDUKOIOUAQPE-UHFFFAOYSA-N O=CC1=CC(=O)C(=CC1(C)C)C InChI=1S/C10H12O2/c1-7-5-10(2,3)8(6-11)4-9(7)12/h4-6H,1-3H3 164.08 129716150 BXGC0044620 KQCYXKDOITUFSY-JTQLQIEISA-N C14H15FN2O4S KQCYXKDOITUFSY-JTQLQIEISA-N COC(=O)c1ccc(cc1F)N1C[C@@H](OC1=O)CN=C(S)C InChI=1S/C14H15FN2O4S/c1-8(22)16-6-10-7-17(14(19)21-10)9-3-4-11(12(15)5-9)13(18)20-2/h3-5,10H,6-7H2,1-2H3,(H,16,22)/t10-/m0/s1 methyl 4-[(5S)-5-[(ethanethioylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate 326.07 9883806 BXGC0044621 (R,E)-1-[4-(3-Hydroxyprop-1-Enyl)Phenoxy]-3-Methylbutane-2,3-Diol C14H20O4 HKPJLHUCTVFEFJ-ITDFMYJTSA-N OC/C=C/c1ccc(cc1)OC[C@H](C(O)(C)C)O InChI=1S/C14H20O4/c1-14(2,17)13(16)10-18-12-7-5-11(6-8-12)4-3-9-15/h3-8,13,15-17H,9-10H2,1-2H3/b4-3+/t13-/m1/s1 (2R)-1-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-methylbutane-2,3-diol 252.14 23642603 CHEMBL400539 BXGC0044622 n.a C28H38N2O4 DTGZHCFJNDAHEN-YSFUMNCJSA-N CC[C@@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20+,23-,24+/m1/s1 (1R)-1-[[(2S,3S,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol 466.28 92209763 BXGC0044623 asperuloside C18H22O11 IBIPGYWNOBGEMH-ANPUHXSGSA-N OC[C@H]1O[C@@H](OC2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17?,18-/m0/s1 414.12 51346168 BXGC0044624 Betaine C5H11NO2 KWIUHFFTVRNATP-UHFFFAOYSA-O OC(=O)C[N+](C)(C)C InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1 carboxymethyl(trimethyl)azanium 118.09 248 DB04455 BET 50357226 CHEMBL95889 BXGC0044625 Perforatin A C16H16O4 KADZFFQFRJPWDH-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)C InChI=1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3 5-methoxy-2,8,8-trimethylpyrano[2,3-h]chromen-4-one 272.1 441968 CHEMBL2164965 BXGC0044626 clausine C C15H13NO3 UHYHEIKZOWURQD-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(cc1)C(=O)OC InChI=1S/C15H13NO3/c1-18-10-4-5-11-12-7-9(15(17)19-2)3-6-13(12)16-14(11)8-10/h3-8,16H,1-2H3 255.09 11817681 CHEMBL1173128 BXGC0044627 oleiferin D C20H22O5 UFCKYLUYWNYRRX-OLZOCXBDSA-N COc1cc(ccc1O)C(=O)[C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C InChI=1S/C20H22O5/c1-12(8-14-4-7-17-19(9-14)25-11-24-17)13(2)20(22)15-5-6-16(21)18(10-15)23-3/h4-7,9-10,12-13,21H,8,11H2,1-3H3/t12-,13+/m1/s1 (2S,3R)-4-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one 342.15 44450596 CHEMBL410045 BXGC0044628 n.a C20H30O3 BVPOJNLLEWUEBM-HMJFWSPYSA-N OC[C@@]1(C)C(=O)CC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@H]3O)C InChI=1S/C20H30O3/c1-12-13-4-5-15-18(2)8-7-16(22)19(3,11-21)14(18)6-9-20(15,10-13)17(12)23/h13-15,17,21,23H,1,4-11H2,2-3H3/t13-,14+,15+,17-,18-,19-,20-/m1/s1 318.22 90670212 CHEMBL3233970 BXGC0044629 pterocellin C C22H26N2O4 AMAJESHGZRCEHZ-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2c(c1=O)CCCCC(=O)C)CC(C)C InChI=1S/C22H26N2O4/c1-13(2)11-17-19-16(9-10-23-17)22(27)20-15(8-6-5-7-14(3)25)21(26)18(28-4)12-24(19)20/h9-10,12-13H,5-8,11H2,1-4H3 8-methoxy-1-(2-methylpropyl)-6-(5-oxohexyl)pyrido[4,3-b]indolizine-5,7-dione 382.19 24770104 CHEMBL402176 BXGC0044630 hispanolone C20H30O3 UVKYPKNCQJIGKV-PEFDPPPMSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2([C@@]([C@@H]1C)(O)CCc1cocc1)C InChI=1S/C20H30O3/c1-14-16(21)12-17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11,13-14,17,22H,5-6,8-10,12H2,1-4H3/t14-,17+,19+,20-/m1/s1 (3S,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one 318.22 5458747 CHEMBL2000054 BXGC0044631 Coronarin D Methyl Ether C21H32O3 AXVHMYNDGVQIQD-ZGXFQUMWSA-N COC1OC(=O)/C(=C\C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8-/t16-,17-,18?,21+/m0/s1 (3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one 332.24 52944913 CHEMBL1288155 BXGC0044632 2-Hydroxythujaplicatin methyl ether C21H24O8 VGFQEOUYXHRMTR-QKKBWIMNSA-N COc1cc(ccc1O)C[C@]1(O)[C@H](COC1=O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C21H24O8/c1-26-16-7-12(4-5-15(16)22)10-21(25)14(11-29-20(21)24)6-13-8-17(27-2)19(23)18(9-13)28-3/h4-5,7-9,14,22-23,25H,6,10-11H2,1-3H3/t14-,21-/m0/s1 (3S,4S)-3-hydroxy-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 404.15 101681939 BXGC0044633 3-Beta-Acetylolean-12-En-28-Methyl Ester C33H52O4 VTZCFEUQVQTSSV-LVNUYWAMSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,30-,31+,32+,33-/m0/s1 methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 512.39 10255859 CHEMBL2380326 BXGC0044634 Holadysine C22H35NO QCJJVDOQIBEJFX-YVBZONKWSA-N CC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)NC InChI=1S/C22H35NO/c1-5-17-20(24)13-19-16-7-6-14-12-15(23-4)8-10-21(14,2)18(16)9-11-22(17,19)3/h6,15-19,23H,5,7-13H2,1-4H3/t15-,16-,17+,18+,19+,21+,22-/m1/s1 (3R,8S,9S,10R,13S,14S,17R)-17-ethyl-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one 329.27 102093813 BXGC0044635 2H-pyran C5H6O MGADZUXDNSDTHW-UHFFFAOYSA-N O1CC=CC=C1 InChI=1S/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2 2H-pyran 82.04 186148 BXGC0044636 2-Hydroxy-6-(10-phenyldecyl)benzoic acid C23H30O3 WZAFEDKVFOCUSD-UHFFFAOYSA-N OC(=O)c1c(CCCCCCCCCCc2ccccc2)cccc1O InChI=1S/C23H30O3/c24-21-18-12-17-20(22(21)23(25)26)16-11-6-4-2-1-3-5-8-13-19-14-9-7-10-15-19/h7,9-10,12,14-15,17-18,24H,1-6,8,11,13,16H2,(H,25,26) 2-hydroxy-6-(10-phenyldecyl)benzoic acid 354.22 85998605 BXGC0044637 N-(3-(Aminomethyl)benzyl)acetamidine C10H15N3 RODUKNYOEVZQPR-UHFFFAOYSA-N NCc1cccc(c1)CNC(=N)C InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13) N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide 177.13 1433 DB02044 14W 50226527 CHEMBL107251 BXGC0044638 Swietmanin B C31H38O10 OABBIHOSONBHME-FQDANCEYSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@H]2C(=O)[C@]1(C)[C@H]1[C@H](OC(=O)C)C[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C InChI=1S/C31H38O10/c1-15(32)39-21-13-30(5)20(11-24(35)41-27(30)17-8-9-38-14-17)18-10-19-26(36)31(6,25(18)21)22(12-23(34)37-7)29(3,4)28(19)40-16(2)33/h8-10,14,19-22,25,27-28H,11-13H2,1-7H3/t19-,20+,21-,22+,25-,27+,28-,30-,31+/m1/s1 570.25 44613295 CHEMBL1075766 BXGC0044639 Swietmanin C C29H36O9 FXCLSQHGURWPTH-ROVGKIKZSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@H]3[C@H](OC(=O)C)C[C@@]4([C@H](C3=C[C@H](C2=O)[C@H](C1(C)C)O)CC(=O)O[C@H]4c1cocc1)C InChI=1S/C29H36O9/c1-14(30)37-19-12-28(4)18(10-22(32)38-26(28)15-7-8-36-13-15)16-9-17-24(33)27(2,3)20(11-21(31)35-6)29(5,23(16)19)25(17)34/h7-9,13,17-20,23-24,26,33H,10-12H2,1-6H3/t17-,18-,19+,20-,23+,24+,26-,28+,29-/m0/s1 528.24 44613426 CHEMBL1075767 BXGC0044640 n.a C31H40O9 CRFHOAFXPBYTOF-AMPYYUHWSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O InChI=1S/C31H40O9/c1-16(2)25(34)40-27-28(3,4)21(13-22(32)37-7)30(6)19-8-10-29(5)20(18(19)14-31(27,36)26(30)35)12-23(33)39-24(29)17-9-11-38-15-17/h9,11,15-16,19,21,24,27,36H,8,10,12-14H2,1-7H3/t19-,21-,24-,27-,29+,30+,31-/m0/s1 556.27 44613428 CHEMBL1075769 BXGC0044641 n.a C39H36O14 QXUNGRHXORFDRJ-XRSFSJJUSA-N Oc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@H](OCC(=O)c2c(O)cc(cc2OCc2ccc(cc2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)/C=C\c1ccc(cc1)O)O)C InChI=1S/C39H36O14/c1-22-36(48)37(52-33(46)16-8-23-2-10-26(40)11-3-23)38(53-34(47)17-9-24-4-12-27(41)13-5-24)39(51-22)50-21-31(45)35-30(44)18-29(43)19-32(35)49-20-25-6-14-28(42)15-7-25/h2-19,22,36-44,48H,20-21H2,1H3/b16-8-,17-9-/t22-,36-,37+,38+,39+/m0/s1 728.21 46879025 CHEMBL1075912 BXGC0044642 Porphyroxine C20H21NO6 YLUOVOKBMSLYGX-HBFSDRIKSA-N CO[C@H]1O[C@H]2c3cc(O)c(cc3CCN[C@@H]2c2c1c1OCOc1cc2)OC InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3/t17-,18+,20+/m1/s1 371.14 12309641 BXGC0044643 schirubridilactone D C29H34O10 AXIFZHIVFVUSLT-ZJWCPXNQSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)[C@@]14[C@H](C[C@H]3C(O2)(C)C)O1)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]6[C@@H](C5=O)C)C InChI=1S/C29H34O10/c1-11-17-19-18(12(2)22(32)34-19)38-29-20(17)25(5,21(11)31)6-7-26(39-29)10-27-13(8-15-28(26,36-15)23(29)33)24(3,4)35-14(27)9-16(30)37-27/h11-15,17-20H,6-10H2,1-5H3/t11-,12-,13-,14+,15-,17+,18+,19+,20-,25-,26-,27+,28+,29-/m0/s1 542.22 46182905 CHEMBL1076667 BXGC0044644 schirubridilactone E C29H34O12 ZQOONWLSKQGNJP-UUULOBSYSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)C4=CC[C@H]3C(O2)(C)C)O[C@H]1[C@@H]([C@]6([C@@](C5=O)(C)O)O)OC(=O)[C@]1(C)O)C InChI=1S/C29H34O12/c1-22(2)13-7-6-12-16(31)29-19-23(3,8-9-26(12,41-29)11-27(13)14(38-22)10-15(30)39-27)20(32)25(5,35)28(19,36)18-17(40-29)24(4,34)21(33)37-18/h6,13-14,17-19,34-36H,7-11H2,1-5H3/t13-,14+,17-,18-,19+,23-,24+,25-,26-,27+,28-,29+/m0/s1 574.21 46880614 CHEMBL1076670 BXGC0044645 schirubridilactone F C28H36O9 DBZQQSSVNJNBJN-HAWFGQBZSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@@]1(O)C[C@H](O)[C@]45C(=CC[C@@H]5[C@@H]([C@H](O4)[C@H]4C=C(C(=O)O4)C)C)[C@@H]1[C@@H](C[C@H]3C(O2)(C)C)O InChI=1S/C28H36O9/c1-12-7-17(34-24(12)32)23-13(2)14-5-6-15-22-16(29)8-18-25(3,4)35-20-9-21(31)36-27(18,20)11-26(22,33)10-19(30)28(14,15)37-23/h6-7,13-14,16-20,22-23,29-30,33H,5,8-11H2,1-4H3/t13-,14+,16+,17+,18-,19-,20+,22+,23-,26-,27+,28-/m0/s1 516.24 46880615 CHEMBL1076671 BXGC0044646 ERYCIBOSIDE J C32H48O18 HIXHWDKNWGUXAM-HYAOOOKWSA-N COc1cc(cc(c1O)OC)C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@H](/C=C/[C@]2(O)C(C)(C)C[C@H](C[C@]2(C)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H48O18/c1-29(2)10-16(33)11-30(3,41)32(29,43)7-6-20(34)50-27-24(38)23(37)22(36)19(49-27)12-46-28-25(39)31(42,14-48-28)13-47-26(40)15-8-17(44-4)21(35)18(9-15)45-5/h6-9,16,19-20,22-25,27-28,33-39,41-43H,10-14H2,1-5H3/b7-6+/t16-,19-,20-,22-,23+,24 720.28 46880973 CHEMBL1076757 BXGC0044647 Visartiside C C35H36O16 DOVKRLBLJULZLC-DFROKGSNSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1 InChI=1S/C35H36O16/c36-14-26-29(42)30(43)31(51-34-32(44)35(45,16-47-34)15-46-27(41)9-6-17-4-2-1-3-5-17)33(50-26)48-19-11-22(39)28-23(40)13-24(49-25(28)12-19)18-7-8-20(37)21(38)10-18/h1-12,24,26,29-34,36-39,42-45H,13-16H2/b9-6+/t24-,26+,29+,30-,31+,32-,33+ [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate 712.2 46184804 CHEMBL1077014 BXGC0044648 30-epicambogin C38H50O6 KXTNVBQRLRYVCO-CWQBQQQGSA-N CC(=CC[C@@]12C(=O)C(=C3[C@@](C1=O)(C[C@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37+,38-/m1/s1 602.36 46881240 CHEMBL1077027 BXGC0044649 cinnacassinol C39H54O20 MQBGJIQDVYJCON-GUYLETNTSA-N OC/C=C/c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1[C@@H](OCc2ccccc2)O[C@H]([C@@H]([C@H]1O)O)CO[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O InChI=1S/C39H54O20/c1-19-25(42)28(45)31(48)35(55-19)52-15-24-27(44)30(47)33(37(58-24)56-22-12-6-5-10-21(22)11-7-13-40)59-32-29(46)26(43)23(16-53-38-34(49)39(50,17-41)18-54-38)57-36(32)51-14-20-8-3-2-4-9-20/h2-12,19,23-38,40-50H,13-18H2,1H3/b11-7+/t19-,23- 842.32 46881367 50310448 CHEMBL1077148 BXGC0044650 Methyl (1S,4As,7R,7As)-1-[(2S,3R,4S,5S,6R)-6-(Acetyloxymethyl)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-4'-[(R)-Hydroxy-(4-Hydroxy-3-Methoxyphenyl)Methyl]-5'-Oxospiro[4A,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate C29H32O15 UJGUSKGCTXMCER-LPWQJEQNSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](c1ccc(c(c1)OC)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H32O15/c1-12(30)40-11-19-22(33)23(34)24(35)28(42-19)43-27-20-14(16(10-41-27)25(36)39-3)6-7-29(20)9-15(26(37)44-29)21(32)13-4-5-17(31)18(8-13)38-2/h4-10,14,19-24,27-28,31-35H,11H2,1-3H3/t14-,19-,20-,21-,22-,23+,24-,27+,28+,29-/m1/s1 methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 620.17 46881624 CHEMBL1077223 BXGC0044651 Cassiarin C C13H13NO2 RDTYCRMZIHUCEV-UHFFFAOYSA-N CC1Oc2cc(O)cc3c2c(C1)nc(c3)C InChI=1S/C13H13NO2/c1-7-3-9-5-10(15)6-12-13(9)11(14-7)4-8(2)16-12/h3,5-6,8,15H,4H2,1-2H3 215.09 135883817 CHEMBL1077553 BXGC0044652 Dichrostachine G C36H44O11 CUTOXMFEWLGUMD-BJKXCROMSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@@]1(O)[C@](C)(O)[C@@H](O)C[C@@H]2[C@]1(C)C[C@@H](O)CC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C36H44O11/c1-17-7-8-20-31(43)25(46-6)12-28(42)36(20,29-11-23(40)30-22(39)9-18(37)10-24(30)47-29)21(17)16-35(45)33(4)15-19(38)14-32(2,3)26(33)13-27(41)34(35,5)44/h7,9-12,19-21,26-27,37-39,41,44-45H,8,13-16H2,1-6H3/t19-,20-,21+,26-,27-,33-,34+,35-, (4aR,8R,8aS)-8-[[(1S,2R,3S,4aS,7S,8aS)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione 652.29 46882801 CHEMBL1077622 BXGC0044653 Dichrostachine O C36H44O8 LVNKBVBEDBVHKZ-NINURHNOSA-N COC1=CC(=O)[C@@]2([C@H](C1O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C36H44O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-24,29,33,37-39,42H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23-,24-,29-,33?,35+,36-/ 2-[(4R,4aS,8aR)-4-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8-hydroxy-7-methoxy-3-methyl-5-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one 604.3 44557417 CHEMBL1077627 BXGC0044654 Dichrostachine P C35H42O7 NNBNXABSIDFNHX-BQAJGYTOSA-N Oc1cc(O)c2c(c1)oc(cc2=O)[C@@]12C=CC(=O)C([C@@H]1CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)O InChI=1S/C35H42O7/c1-18-7-8-21-32(41)24(37)9-12-35(21,30-17-27(40)31-26(39)13-20(36)14-28(31)42-30)22(18)15-23-19(2)25(38)16-29-33(3,4)10-6-11-34(23,29)5/h7,9,12-14,17,21-23,25,29,32,36,38-39,41H,2,6,8,10-11,15-16H2,1,3-5H3/t21-,22+,23-,25-,29-,32?,34+,35 2-[(4R,4aR,8aR)-4-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8-hydroxy-3-methyl-7-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one 574.29 44557354 CHEMBL1077628 BXGC0044655 juncusol C18H18O2 XNVMKPYDOHZJLR-UHFFFAOYSA-N C=Cc1c(C)c(O)cc2c1c1ccc(c(c1CC2)C)O InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3 5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol 266.13 72740 CHEMBL38650 BXGC0044656 1,7-Dihydroxy-4-Methoxyxanthone C14H10O5 YDZGWMWSKOGVLG-UHFFFAOYSA-N COc1ccc(c2c1oc1ccc(cc1c2=O)O)O InChI=1S/C14H10O5/c1-18-11-5-3-9(16)12-13(17)8-6-7(15)2-4-10(8)19-14(11)12/h2-6,15-16H,1H3 1,7-dihydroxy-4-methoxyxanthen-9-one 258.05 5465785 CHEMBL484030 BXGC0044657 cibotiglycerol C27H48O11S.Na KIVWDOKIGKCJGF-NPUACFAHSA-M CCCCCCCC/C=C\CCCCC/C=C\C(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)O.[Na+] InChI=1S/C27H48O11S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(29)36-18-21(28)19-37-27-26(32)25(31)24(30)22(38-27)20-39(33,34)35;/h9-10,16-17,21-22,24-28,30-32H,2-8,11-15,18-20H2,1H3,(H,33,34,35);/q;+1/p-1/b10-9-,17-16-;/t21-,22-,24-,25+,26-,27+;/m1 579.28 46882927 CHEMBL1078036 BXGC0044658 Tenuifolide B C26H46O3 TWBGKCDUZOAOPO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(C1=CC(=C)OC1=O)OC InChI=1S/C26H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28-3)24-22-23(2)29-26(24)27/h22,25H,2,4-21H2,1,3H3 3-(1-methoxyicosyl)-5-methylidenefuran-2-one 406.34 44557421 CHEMBL1078157 BXGC0044659 4-O-butylpaeoniflorin C27H36O11 WZGDJBIFNLWZEF-POZPPLBNSA-N CCCCO[C@@]12OC3[C@@]4([C@@H]2C[C@]4([C@](C1)(O3)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COC(=O)c1ccccc1 InChI=1S/C27H36O11/c1-3-4-10-34-26-13-24(2)27(36-22-20(31)19(30)18(29)16(12-28)35-22)11-17(26)25(27,23(37-24)38-26)14-33-21(32)15-8-6-5-7-9-15/h5-9,16-20,22-23,28-31H,3-4,10-14H2,1-2H3/t16-,17+,18-,19+,20-,22+,23?,24+,25+,26-,27-/m1/s1 536.23 44253994 50310708 CHEMBL1078184 BXGC0044660 Cassiarin D C26H23NO6 HZJJDGVISZWXLO-UHFFFAOYSA-N CC(=O)Cc1cc(O)cc2c1c(=O)cc(o2)CC1(C)Oc2cc(O)cc3c2c(C1)nc(c3)C InChI=1S/C26H23NO6/c1-13-4-15-6-18(30)9-23-24(15)20(27-13)12-26(3,33-23)11-19-10-21(31)25-16(5-14(2)28)7-17(29)8-22(25)32-19/h4,6-10,29-30H,5,11-12H2,1-3H3 445.15 135883818 CHEMBL1078791 BXGC0044661 Cassiarin E C26H22N2O4 QFASAGFSZZZDBJ-UHFFFAOYSA-N Oc1cc2cc(C)nc3c2c(c1)OC(C3)(C)CC1=Cc2c3c(O1)cc(O)cc3cc(n2)C InChI=1S/C26H22N2O4/c1-13-4-15-6-17(29)8-22-24(15)20(27-13)10-19(31-22)11-26(3)12-21-25-16(5-14(2)28-21)7-18(30)9-23(25)32-26/h4-10,29-30H,11-12H2,1-3H3 426.16 CHEMBL1078792 BXGC0044662 10,11-dihydroanhydrobarakol C13H12O3 FSDVTWRZVXYMTO-UHFFFAOYSA-N CC1Oc2cc(C)oc3c2c(C1)cc(=O)c3 InChI=1S/C13H12O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h4-7H,3H2,1-2H3 216.08 44557219 CHEMBL1078969 BXGC0044663 8-O-benzoylpaeonidanin C31H36O11 ZKFBCYMWVIIMGH-TXADRDAMSA-N CO[C@H]1O[C@@]2([C@]3([C@@]1(COC(=O)c1ccccc1)[C@@H](CC2)C3)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C31H36O11/c1-29-14-13-20-15-31(29,30(20,28(37-2)42-29)17-39-26(36)19-11-7-4-8-12-19)41-27-24(34)23(33)22(32)21(40-27)16-38-25(35)18-9-5-3-6-10-18/h3-12,20-24,27-28,32-34H,13-17H2,1-2H3/t20-,21+,22+,23-,24+,27-,28-,29-,30-,31+/m0/s1 584.23 46883144 50310706 CHEMBL1079034 BXGC0044664 n.a C25H32O7 UVQBYRWBSPMKKU-PKAURPTQSA-N OC(=O)O[C@@H](C(O)(C)C)CC/C(=C/CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C)/C InChI=1S/C25H32O7/c1-17(8-12-22(25(3,4)29)32-24(27)28)6-5-7-18(2)14-15-30-20-11-9-19-10-13-23(26)31-21(19)16-20/h6,9-11,13-14,16,22,29H,5,7-8,12,15H2,1-4H3,(H,27,28)/b17-6+,18-14+/t22-/m1/s1 444.21 46882952 CHEMBL1079039 BXGC0044665 n.a C26H32O6 GPZNNGDJDDVSLA-JWINZSDRSA-N CC(=O)OC(/C(=C/[C@H](C/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C)O)/C)CC=C(C)C InChI=1S/C26H32O6/c1-17(2)6-10-24(31-20(5)27)19(4)15-22(28)14-18(3)12-13-30-23-9-7-21-8-11-26(29)32-25(21)16-23/h6-9,11-12,15-16,22,24,28H,10,13-14H2,1-5H3/b18-12+,19-15+/t22-,24?/m0/s1 440.22 46882953 CHEMBL1079138 BXGC0044666 nudanpinoside H C30H32O13 HMSMTLNPCAHHGP-ADWPLSAPSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccc(cc1)O)O[C@]12C[C@H]3[C@@]2(COC(=O)c2ccccc2)C2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)15-5-3-2-4-6-15)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)16-7-9-17(31)10-8-16/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19+,20-,21+,22-,25+,26?,27+,28+,29-,30-/m1/s1 600.18 46883188 50310713 CHEMBL1079224 BXGC0044667 benzoyloxypaeoniflorin C30H32O13 VIWQCBZFJFSCLC-YRXJMFGJSA-N O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@]12C[C@H]3[C@@]2(COC(=O)c2ccc(cc2)O)C2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19+,20-,21+,22-,25-,26?,27+,28+,29-,30-/m1/s1 600.18 46883189 50310714 CHEMBL1079225 BXGC0044668 alstoyunine D C21H22N2O6 BZASEFCQVJQJFJ-HITNXXIISA-N CC(=O)OC1C2C3C[C@H]4C5=N(=O)c6c([C@@]15C[C@@H]2N4(=O)[C@H]([C@@H]3C(=O)O)C)cccc6 InChI=1S/C21H22N2O6/c1-9-16(20(25)26)11-7-14-18-21(12-5-3-4-6-13(12)22(18)27)8-15(23(9,14)28)17(11)19(21)29-10(2)24/h3-6,9,11,14-17,19H,7-8H2,1-2H3,(H,25,26)/t9-,11?,14-,15-,16-,17?,19?,21+,23?/m0/s1 398.15 46882337 CHEMBL1079303 BXGC0044669 alstoyunine E C21H22N2O3 SYZGOUOZLCZRJD-QGAUECBJSA-N C/C=C\1/CN2(=O)[C@@H]3C4C1C[C@H]2C1=Nc2c([C@]1(C4OC(=O)C)C3)cccc2 InChI=1S/C21H22N2O3/c1-3-12-10-23(25)16-8-13(12)18-17(23)9-21(20(18)26-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13?,16-,17-,18?,20?,21+,23?/m0/s1 350.16 46882338 CHEMBL1079304 BXGC0044670 Alstoyunine F C22H26N2O4 XHABFDBTVXEZFH-YNQCBNRXSA-N COC([C@H]1C2C[C@@H]3N([C@@H]1O)[C@@H]1C2C(OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1)C InChI=1S/C22H26N2O4/c1-10(27-3)17-12-8-15-19-22(13-6-4-5-7-14(13)23-19)9-16(24(15)21(17)26)18(12)20(22)28-11(2)25/h4-7,10,12,15-18,20-21,26H,8-9H2,1-3H3/t10?,12?,15-,16-,17-,18?,20?,21+,22+/m0/s1 382.19 46882339 CHEMBL1079305 BXGC0044671 n.a C27H48O9 GGGMEAYBEYLYDS-QBICKONLSA-N CCCCCCCC/C=C\CCCCC/C=C\C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h9-10,16-17,21-22,24-29,31-33H,2-8,11-15,18-20H2,1H3/b10-9-,17-16-/t21-,22-,24-,25+,26-,27-/m1/s1 516.33 46882929 CHEMBL1079508 BXGC0044672 5,6,7-Trimethoxy-1-indanone C12H14O4 GQMRLYSXCICRFW-UHFFFAOYSA-N COc1cc2CCC(=O)c2c(c1OC)OC InChI=1S/C12H14O4/c1-14-9-6-7-4-5-8(13)10(7)12(16-3)11(9)15-2/h6H,4-5H2,1-3H3 5,6,7-trimethoxy-2,3-dihydroinden-1-one 222.09 610210 CHEMBL1892020 BXGC0044673 alstoyunine A C20H24N2O3 MCELWEQVMZEFMT-XQZKUMGPSA-N CO[C@@H]1O[C@@H](O)[C@@H]2C3[C@H]1[C@H](C)N1[C@H]2Cc2c([C@@H]1C3)[nH]c1c2cccc1 InChI=1S/C20H24N2O3/c1-9-16-12-8-15-18-11(10-5-3-4-6-13(10)21-18)7-14(22(9)15)17(12)19(23)25-20(16)24-2/h3-6,9,12,14-17,19-21,23H,7-8H2,1-2H3/t9-,12?,14-,15-,16+,17+,19+,20+/m0/s1 340.18 46882285 CHEMBL1079511 BXGC0044674 xanalteric acid II C20H12O7 XVJPOZBUOYPLTL-UHFFFAOYSA-N Oc1ccc2c3c1OC(O)(Cc3c1c3c2ccc(c3C(=O)C=C1)O)C(=O)O InChI=1S/C20H12O7/c21-12-4-1-8-9-3-6-14(23)18-16(9)11(7-20(26,27-18)19(24)25)10-2-5-13(22)17(12)15(8)10/h1-6,21,23,26H,7H2,(H,24,25) 364.06 44605531 CHEMBL1079563 BXGC0044675 Arisanschinin J C27H34O8 IZDJEKHZZLMRAH-CYTORJSWSA-N C/C=C(\C(=O)[C@@H]1[C@H](O)[C@H](C)Cc2c(c3c1cc(OC)c(c3OC)OC)c(OC)c(c(c2)O)OC)/C InChI=1S/C27H34O8/c1-9-13(2)22(29)21-16-12-18(31-4)25(33-6)27(35-8)20(16)19-15(10-14(3)23(21)30)11-17(28)24(32-5)26(19)34-7/h9,11-12,14,21,23,28,30H,10H2,1-8H3/b13-9-/t14-,21-,23-/m1/s1 486.23 46883433 CHEMBL1079710 BXGC0044676 Arisanschinin K C26H30O8 AEBDJASMVJXWIR-JJXKJSPDSA-N C/C=C(/C(=O)[C@@H]1[C@H](O)[C@H](C)Cc2c(c3c1cc(OC)c(c3O)OC)c(OC)c1c(c2)OCO1)\C InChI=1S/C26H30O8/c1-7-12(2)21(27)20-15-10-16(30-4)24(31-5)23(29)19(15)18-14(8-13(3)22(20)28)9-17-25(26(18)32-6)34-11-33-17/h7,9-10,13,20,22,28-29H,8,11H2,1-6H3/b12-7+/t13-,20-,22-/m1/s1 470.19 46883434 CHEMBL1079711 BXGC0044677 n.a C26H42O8 NZDLKRNSMSJUTP-UHFFFAOYSA-N CC(=O)OC(C(C(=O)O)CCCCCCCCCCCCC1=CC(OC1=O)C)C(OC(=O)C)C InChI=1S/C26H42O8/c1-18-17-22(26(31)32-18)15-13-11-9-7-5-6-8-10-12-14-16-23(25(29)30)24(34-21(4)28)19(2)33-20(3)27/h17-19,23-24H,5-16H2,1-4H3,(H,29,30) 482.29 46879378 CHEMBL1080095 BXGC0044678 Xylogranatin C C30H36O10 NASRTTMOGRRNNS-LUYHWAKQSA-N COC(=O)CC[C@@H]1[C@@H](C)C(=O)C(=CC1(C)C)[C@H]([C@@]1(O)C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)OC(=O)C InChI=1S/C30H36O10/c1-16-20(7-8-23(33)37-6)28(3,4)14-19(25(16)35)27(39-17(2)31)30(36)21-13-24(34)40-26(18-10-12-38-15-18)29(21,5)11-9-22(30)32/h10,12-16,20,26-27,36H,7-9,11H2,1-6H3/t16-,20-,26+,27-,29-,30+/m1/s1 methyl 3-[(1R,6R)-4-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]propanoate 556.23 46878775 CHEMBL1080141 BXGC0044679 Cercosporin C29H26O10 DGAZLNHJYDOWLG-UHFFFAOYSA-N COC1=C(CC(O)C)c2c3C(=C(OC)C(=O)c4c3c3c5c2c(C1=O)c(O)cc5OCOc3cc4O)CC(O)C InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3 534.15 CHEMBL1080283 BXGC0044680 13,21-dihydroeurycomanone C19H24O9 FEEUXYPVADGATE-WIHGOMMQSA-N O=C1C=C[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@]3(O)OC[C@]41[C@@H](C2)OC(=O)[C@@H]([C@]4([C@H]([C@H]3O)C)O)O InChI=1S/C19H24O9/c1-7-11(21)19(26)15-16(2)8(3-4-9(20)12(16)22)5-10-17(15,6-27-19)18(7,25)13(23)14(24)28-10/h3-4,7-8,10-13,15,21-23,25-26H,5-6H2,1-2H3/t7-,8+,10+,11+,12+,13-,15+,16+,17+,18-,19+/m0/s1 396.14 46878988 CHEMBL1080348 BXGC0044681 alstoyunine B C20H24N2O3 ALUUTSZMHKEPEI-XQZKUMGPSA-N CO[C@@H]1O[C@@H](O)[C@H]2C3[C@@H]1[C@@H]1Cc4c([C@H](C3)N1[C@H]2C)[nH]c1c4cccc1 InChI=1S/C20H24N2O3/c1-9-16-12-8-15-18-11(10-5-3-4-6-13(10)21-18)7-14(22(9)15)17(12)20(24-2)25-19(16)23/h3-6,9,12,14-17,19-21,23H,7-8H2,1-2H3/t9-,12?,14-,15-,16+,17+,19+,20+/m0/s1 340.18 46882286 CHEMBL1081314 BXGC0044682 2-hydroxy fissinolid C29H38O8 USQWQRAKBGJPTC-ANKFCNIWSA-N COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@H]2C([C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O InChI=1S/C29H38O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10,14,18-19,21,24-26,33H,7,9,11-13H2,1-6H3/t18-,19+,21+,24?,25+,26+,28-,29-/m1/s1 514.26 46878891 CHEMBL1081404 BXGC0044683 Arisanschinin L C28H28O8 PITCVLPDXPYIER-JRVVOHRXSA-N COc1cc2[C@@H]([C@H](O)[C@H](C)Cc3c(c2c(c1OC)O)c(OC)c1c(c3)OCO1)C(=O)c1ccccc1 InChI=1S/C28H28O8/c1-14-10-16-11-19-27(36-13-35-19)28(34-4)20(16)21-17(12-18(32-2)26(33-3)25(21)31)22(23(14)29)24(30)15-8-6-5-7-9-15/h5-9,11-12,14,22-23,29,31H,10,13H2,1-4H3/t14-,22+,23-/m1/s1 492.18 46883471 CHEMBL1081518 BXGC0044684 Dichrostachine R C35H40O5 AHTDOSQUZMXRQZ-UWZDIDAWSA-N C/C(=C\CC1C(=C)[C@@H](O)CC2[C@]1(C)CCCC2(C)C)/C1Cc2c(O)ccc(c2c2c1c(=O)c1c(o2)cccc1)O InChI=1S/C35H40O5/c1-19(11-12-24-20(2)27(38)18-29-34(3,4)15-8-16-35(24,29)5)22-17-23-25(36)13-14-26(37)30(23)33-31(22)32(39)21-9-6-7-10-28(21)40-33/h6-7,9-11,13-14,22,24,27,29,36-38H,2,8,12,15-18H2,1,3-5H3/b19-11+/t22?,24?,27-,29?,35+/m0/s1 6-[(E)-4-[(3S,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-2-en-2-yl]-1,4-dihydroxy-5,6-dihydrobenzo[c]xanthen-7-one 540.29 46882098 CHEMBL1081669 BXGC0044685 Arisanschinin H C27H32O8 KBYDHOPBQPIANF-OQJDONTRSA-N C/C=C(\C(=O)[C@H]1c2cc3OCOc3c(c2c2c(C[C@@H]([C@]1(C)O)C)cc(c(c2O)OC)OC)OC)/C InChI=1S/C27H32O8/c1-8-13(2)22(28)21-16-11-18-25(35-12-34-18)26(33-7)20(16)19-15(9-14(3)27(21,4)30)10-17(31-5)24(32-6)23(19)29/h8,10-11,14,21,29-30H,9,12H2,1-7H3/b13-8-/t14-,21+,27-/m0/s1 484.21 46883431 CHEMBL1081696 BXGC0044686 Plakortide F Acid C20H36O4 KCBAKIPOBYUWOG-QIKPMYDRSA-N CC/C=C/C(CCC[C@]1(CC)OO[C@H]([C@H](C1)CC)CC(=O)O)CC InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1 340.26 46879407 CHEMBL1081731 BXGC0044687 Arisanschinin I C26H30O8 AEBDJASMVJXWIR-WHIVDGSCSA-N C/C=C(\C(=O)[C@@H]1[C@H](O)[C@H](C)Cc2c(c3c1cc(OC)c(c3O)OC)c(OC)c1c(c2)OCO1)/C InChI=1S/C26H30O8/c1-7-12(2)21(27)20-15-10-16(30-4)24(31-5)23(29)19(15)18-14(8-13(3)22(20)28)9-17-25(26(18)32-6)34-11-33-17/h7,9-10,13,20,22,28-29H,8,11H2,1-6H3/b12-7-/t13-,20-,22-/m1/s1 470.19 46883432 CHEMBL1081875 BXGC0044688 6-methoxypaeoniflorigenone C18H20O6 BCPSDKWCITVQOP-IDNXCJIVSA-N CO[C@@]12OC3O[C@](C2)(C(=O)[C@@H](C1)[C@@H]3COC(=O)c1ccccc1)C InChI=1S/C18H20O6/c1-17-10-18(21-2)8-12(14(17)19)13(16(23-17)24-18)9-22-15(20)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3/t12-,13-,16?,17+,18+/m0/s1 332.13 46883192 50310717 CHEMBL1081885 BXGC0044689 Alterperylenol C20H14O6 MTOHOIPTYJIUCH-VOBQZIQPSA-N O=C1C[C@@H](O)[C@H]2c3c1c(O)ccc3c1c3[C@]2(O)C=CC(=O)c3c(cc1)O InChI=1S/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m1/s1 (1R,12aS,12bR)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione 350.08 14213481 CHEMBL1081908 BXGC0044690 XANALTERIC ACID I C20H12O7 SRAOLIZIJYDHTE-UHFFFAOYSA-N OC(=O)C1Oc2c(O)ccc3c2c(C1O)c1C=CC(=O)c2c1c3ccc2O InChI=1S/C20H12O7/c21-10-4-1-7-8-2-6-12(23)18-15(8)14(17(24)19(27-18)20(25)26)9-3-5-11(22)16(10)13(7)9/h1-6,17,19,21,23-24H,(H,25,26) 364.06 44605530 CHEMBL1082048 BXGC0044691 n.a C15H12O5 GADGMUTUOCVUJQ-GQCTYLIASA-N Oc1cccc(c1)/C=C/C(=O)c1ccc(c(c1O)O)O InChI=1S/C15H12O5/c16-10-3-1-2-9(8-10)4-6-12(17)11-5-7-13(18)15(20)14(11)19/h1-8,16,18-20H/b6-4+ 272.07 45279391 CHEMBL1082538 BXGC0044692 rosavin C20H28O10 RINHYCZCUGCZAJ-UHAHJPEESA-N O[C@@H]1[C@@H](O)[C@@H](OC/C=C/c2ccccc2)O[C@@H]([C@H]1O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19-,20-/m0/s1 428.17 6440755 50310452 CHEMBL1083511 BXGC0044693 ficuseptamine C C15H21NO3 KMFMDBAYGMIWCI-UHFFFAOYSA-O COc1cc(ccc1O)C(=O)CC1CCC[N+]1(C)C InChI=1S/C15H21NO3/c1-16(2)8-4-5-12(16)10-14(18)11-6-7-13(17)15(9-11)19-3/h6-7,9,12H,4-5,8,10H2,1-3H3/p+1 264.16 44614018 CHEMBL1086631 BXGC0044694 phyllosterone C14H19NO3 LBNRVYIIEPDWHO-UHFFFAOYSA-N COc1cc(ccc1O)C(=O)CC1CCCN1C InChI=1S/C14H19NO3/c1-15-7-3-4-11(15)9-13(17)10-5-6-12(16)14(8-10)18-2/h5-6,8,11,16H,3-4,7,9H2,1-2H3 249.14 14489133 CHEMBL1086632 BXGC0044695 apiosylrhododendrin C21H32O11 QJVVGCSWIOLQDG-KSJXXNTBSA-N OC[C@]1(O)CO[C@H]([C@H]1O)OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-20,22-28H,2-3,8-10H2,1H3/t11-,14-,15-,16+,17-,18-,19-,20-,21+/m1/s1 460.19 46889078 CHEMBL1086948 BXGC0044696 n.a C22H32O11 SBAYJWHOFRCVDL-LBQWKFMXSA-N C[C@@H](O[C@H]1O[C@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@H]([C@@H]([C@H]1O)O)O)CCc1ccc(cc1)O InChI=1S/C22H32O11/c1-12(3-4-13-5-7-14(23)8-6-13)32-21-20(29)19(28)18(27)15(33-21)11-31-17(26)10-22(2,30)9-16(24)25/h5-8,12,15,18-21,23,27-30H,3-4,9-11H2,1-2H3,(H,24,25)/t12-,15-,18-,19+,20-,21+,22+/m1/s1 472.19 46889079 CHEMBL1086949 BXGC0044697 3'-Hydroxydihydroformononetin C16H14O5 YGHJHKYZTVTYQW-UHFFFAOYSA-N COc1ccc(cc1O)C1COc2c(C1=O)ccc(c2)O InChI=1S/C16H14O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-7,12,17-18H,8H2,1H3 286.08 13963918 CHEMBL1087011 BXGC0044698 ALTAICALARIN C C22H30O6 DAQJZMZCFFUHCO-NAFQNHHTSA-N C/C=C(\C(=O)OC(C(=C)[C@@H]1C[C@@H]2O[C@@]2(C(=O)[C@H]1OC(=O)C)C)CC=C(C)C)/C InChI=1S/C22H30O6/c1-8-13(4)21(25)27-17(10-9-12(2)3)14(5)16-11-18-22(7,28-18)20(24)19(16)26-15(6)23/h8-9,16-19H,5,10-11H2,1-4,6-7H3/b13-8-/t16-,17?,18-,19-,22-/m0/s1 390.2 46186620 CHEMBL1087039 BXGC0044699 quassidine D C28H26N4O3 PWYKKQVFQMAMNL-UHFFFAOYSA-N COC(c1nccc2c1[nH]c1c2cccc1)CCc1ncc(c2c1[nH]c1c2cccc1OC)OC InChI=1S/C28H26N4O3/c1-33-21-10-6-8-18-24-23(35-3)15-30-20(27(24)32-25(18)21)11-12-22(34-2)28-26-17(13-14-29-28)16-7-4-5-9-19(16)31-26/h4-10,13-15,22,31-32H,11-12H2,1-3H3 466.2 46184323 CHEMBL1087137 BXGC0044700 Erybreadin D C25H26O4 YODBFZQPDZJGJG-CVDCTZTESA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc1c2OC(C)(C)C=C1)C InChI=1S/C25H26O4/c1-14(2)5-7-17-20(26)10-9-18-22(17)27-13-19-16-8-6-15-11-12-25(3,4)29-21(15)24(16)28-23(18)19/h5-6,8-12,19,23,26H,7,13H2,1-4H3/t19-,23-/m0/s1 390.18 46880036 50311580 CHEMBL1087148 BXGC0044701 ALTAICALARIN D C27H36O9 VMZMBTIZKOPION-LAFIFDADSA-N C/C=C(\C(=O)O[C@H]1[C@@H](C(=C)C(CC2OC2(C)C)OC(=O)/C(=C\C)/C)[C@H](OC(=O)C)C(=O)[C@@]2([C@H]1O2)C)/C InChI=1S/C27H36O9/c1-10-13(3)24(30)33-17(12-18-26(7,8)35-18)15(5)19-20(32-16(6)28)22(29)27(9)23(36-27)21(19)34-25(31)14(4)11-2/h10-11,17-21,23H,5,12H2,1-4,6-9H3/b13-10-,14-11-/t17?,18?,19-,20-,21-,23-,27+/m0/s1 504.24 46186621 CHEMBL1087160 BXGC0044702 erythro-Guaiacylglycerol beta-sinapyl ether 7-O-glucoside C27H36O13 BPUKWANBFFNAJE-QENSIKSPSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)31)25(40-27-24(34)23(33)22(32)20(12-29)39-27)21(13-30)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21-,22-,23+,24-,25+,27+/m1/s1 (2R,3R,4S,5S,6R)-2-[(1S,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 568.22 46881230 CHEMBL1087179 BXGC0044703 ALTAICALARIN A C22H28O6 XMZPTCCLQHPTRA-JYRVWZFOSA-N C/C=C(\C(=O)OC(C(=C)c1cc(O)c(c(c1OC(=O)C)O)C)CC=C(C)C)/C InChI=1S/C22H28O6/c1-8-13(4)22(26)28-19(10-9-12(2)3)14(5)17-11-18(24)15(6)20(25)21(17)27-16(7)23/h8-9,11,19,24-25H,5,10H2,1-4,6-7H3/b13-8- 388.19 46186370 CHEMBL1087543 BXGC0044704 ALTAICALARIN B C20H26O4 SCWFHGJMMYKSLU-QPEQYQDCSA-N C/C=C(\C(=O)OC(C(=C)c1ccc(c(c1O)O)C)CC=C(C)C)/C InChI=1S/C20H26O4/c1-7-13(4)20(23)24-17(11-8-12(2)3)15(6)16-10-9-14(5)18(21)19(16)22/h7-10,17,21-22H,6,11H2,1-5H3/b13-7- 330.18 46186371 CHEMBL1087668 BXGC0044705 moluccensin H C29H32O10 IGHHWHRZZGJKOP-CCDRIMESSA-N COC(=O)C[C@H]1[C@]2(C)C[C@]3([C@]1(C)C1=C(C(=O)[C@]3([C@H]2OC(=O)C)O)C2=CC(=O)O[C@H]([C@@]2(CC1)C)c1ccoc1)O InChI=1S/C29H32O10/c1-14(30)38-24-26(3)13-28(34)27(4,18(26)11-19(31)36-5)16-6-8-25(2)17(21(16)22(33)29(24,28)35)10-20(32)39-23(25)15-7-9-37-12-15/h7,9-10,12,18,23-24,34-35H,6,8,11,13H2,1-5H3/t18-,23-,24-,25+,26-,27+,28+,29+/m0/s1 540.2 46184327 CHEMBL1088035 BXGC0044706 Physcion-8-O-Gentiobioside C28H32O15 YMXXCMGLMRYEQD-BFTLVBKUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3C(=O)c3c(C4=O)cc(cc3O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1 1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione 608.17 442762 50133036 CHEMBL3634702 BXGC0044707 n.a C27H40O9 XVXHJNWLSXMTBN-CABOIKOWSA-N C/C=C(\C(=O)OC(C(=C)[C@H]1C[C@H]2O[C@]2(C([C@H]1OC(=O)C)OC(=O)/C(=C\C)/C)C)CC(C(O)(C)C)O)/C InChI=1S/C27H40O9/c1-10-14(3)24(30)34-19(13-20(29)26(7,8)32)16(5)18-12-21-27(9,36-21)23(22(18)33-17(6)28)35-25(31)15(4)11-2/h10-11,18-23,29,32H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t18-,19?,20?,21-,22+,23?,27-/m1/s1 508.27 46881271 CHEMBL1088331 BXGC0044708 dalparvin C17H16O7 VZMVGODKAYIVEU-UHFFFAOYSA-N COc1cc(OC)c(cc1C1COc2c(C1=O)c(O)cc(c2)O)O InChI=1S/C17H16O7/c1-22-13-6-14(23-2)11(19)5-9(13)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-6,10,18-20H,7H2,1-2H3 332.09 46881038 CHEMBL1088573 BXGC0044709 OPHIOPOGOSIDE A C25H26O12 OBMSIXVTKJATDI-QXRDVXQNSA-N OC[C@H]1O[C@@H](Oc2c(C)c(O)c3c(c2C=O)OC[C@H](C3=O)Cc2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H26O12/c1-10-18(28)17-19(29)12(4-11-2-3-14-15(5-11)35-9-34-14)8-33-24(17)13(6-26)23(10)37-25-22(32)21(31)20(30)16(7-27)36-25/h2-3,5-6,12,16,20-22,25,27-28,30-32H,4,7-9H2,1H3/t12-,16-,20-,21+,22-,25+/m1/s1 518.14 46865651 CHEMBL1093535 BXGC0044710 OPHIOPOGOSIDE B C26H28O12 GSIZMWIFEPCTDO-ALXDNBOGSA-N OC[C@H]1O[C@@H](Oc2c(C)c(OC)c3c(c2C=O)OC[C@H](C3=O)Cc2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O12/c1-11-23(38-26-22(32)21(31)20(30)17(8-28)37-26)14(7-27)25-18(24(11)33-2)19(29)13(9-34-25)5-12-3-4-15-16(6-12)36-10-35-15/h3-4,6-7,13,17,20-22,26,28,30-32H,5,8-10H2,1-2H3/t13-,17-,20-,21+,22-,26+/m1/s1 532.16 46865773 CHEMBL1093536 BXGC0044711 n.a C25H36O11 WFBOEYGGPYVKBR-DHIUTWEWSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC(CO)CO)O)CO InChI=1S/C25H36O11/c1-31-18-8-15(6-5-7-26)9-19(32-2)25(18)36-22(14-29)23(30)16-10-20(33-3)24(21(11-16)34-4)35-17(12-27)13-28/h8-11,17,22-23,26-30H,5-7,12-14H2,1-4H3/t22-,23-/m1/s1 512.23 46887052 CHEMBL1094141 BXGC0044712 n.a C24H34O10 IXRLOIQOINZSOU-DHIUTWEWSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)OC(CO)CO)O)CO InChI=1S/C24H34O10/c1-30-19-11-16(6-7-18(19)33-17(12-26)13-27)23(29)22(14-28)34-24-20(31-2)9-15(5-4-8-25)10-21(24)32-3/h6-7,9-11,17,22-23,25-29H,4-5,8,12-14H2,1-3H3/t22-,23-/m1/s1 482.22 46887053 CHEMBL1094148 BXGC0044713 n.a C25H36O11 WFBOEYGGPYVKBR-PKTZIBPZSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1cc(OC)c(c(c1)OC)OC(CO)CO)O)CO InChI=1S/C25H36O11/c1-31-18-8-15(6-5-7-26)9-19(32-2)25(18)36-22(14-29)23(30)16-10-20(33-3)24(21(11-16)34-4)35-17(12-27)13-28/h8-11,17,22-23,26-30H,5-7,12-14H2,1-4H3/t22-,23+/m1/s1 512.23 46887084 CHEMBL1094151 BXGC0044714 n.a C19H26O13 YHYFHJSMULXPSX-REEGTYNVSA-N O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]([C@@H]1O)Oc1cc2OCOc2cc1O InChI=1S/C19H26O13/c1-6-12(21)14(23)16(25)18(30-6)27-4-11-13(22)15(24)17(26)19(32-11)31-8-3-10-9(2-7(8)20)28-5-29-10/h2-3,6,11-26H,4-5H2,1H3/t6-,11+,12-,13+,14+,15-,16-,17+,18+,19+/m0/s1 462.14 46887086 CHEMBL1094465 BXGC0044715 3-Hydroxy-4,5-Dimethoxyphenol-1-O-Alpha-L-Rhamnopyranosyl-(1->6)-Beta-D-Glucopyranoside C20H30O13 OQANFGSTRGXSMB-WQHDPQMRSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)O InChI=1S/C20H30O13/c1-7-12(22)14(24)16(26)19(31-7)30-6-11-13(23)15(25)17(27)20(33-11)32-8-4-9(21)18(29-3)10(5-8)28-2/h4-5,7,11-17,19-27H,6H2,1-3H3/t7-,11+,12-,13+,14+,15-,16-,17+,19+,20+/m0/s1 (2S,3R,4R,5S,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol 478.17 46887120 CHEMBL1094471 BXGC0044716 n.a C24H34O10 IXRLOIQOINZSOU-XZOQPEGZSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)OC(CO)CO)O)CO InChI=1S/C24H34O10/c1-30-19-11-16(6-7-18(19)33-17(12-26)13-27)23(29)22(14-28)34-24-20(31-2)9-15(5-4-8-25)10-21(24)32-3/h6-7,9-11,17,22-23,25-29H,4-5,8,12-14H2,1-3H3/t22-,23+/m0/s1 482.22 46887085 CHEMBL1094647 BXGC0044717 Marlignan G C29H34O7 HNEIZJMWVBMZCE-XOWTYJCDSA-N COc1c(OC)c(O)cc2c1c1c(C[C@@H]([C@@H]([C@H]2OCc2ccccc2)C)C)cc(c(c1OC)OC)O InChI=1S/C29H34O7/c1-16-12-19-13-21(30)26(32-3)28(34-5)23(19)24-20(14-22(31)27(33-4)29(24)35-6)25(17(16)2)36-15-18-10-8-7-9-11-18/h7-11,13-14,16-17,25,30-31H,12,15H2,1-6H3/t16-,17-,25+/m0/s1 494.23 46888562 CHEMBL1094873 BXGC0044718 moluccensins H C36H44O11 RTUULIKPFWFGBC-RKVWQHKYSA-N COC(=O)C[C@H]1[C@]2(C)C[C@]3([C@]1(C)C1=C(C(=O)[C@]3([C@H]2OC(=O)C(C)C)O)C2=CC(=O)O[C@H]([C@@]2(CC1)C)c1cocc1)OC(=O)[C@H](CC)C InChI=1S/C36H44O11/c1-9-19(4)30(41)47-35-17-33(6)23(15-24(37)43-8)34(35,7)21-10-12-32(5)22(14-25(38)45-28(32)20-11-13-44-16-20)26(21)27(39)36(35,42)31(33)46-29(40)18(2)3/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3/t19-,23-,28-,31-,32+,33-,34+,35 652.29 46211773 CHEMBL1094916 BXGC0044719 n.a C15H26 AGYZDIXPIMYUJW-NJZAAPMLSA-N C[C@H]1CCC2=C(C)CC[C@@H]([C@H]2C1)C(C)C InChI=1S/C15H26/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-11,13,15H,5-9H2,1-4H3/t11-,13+,15+/m0/s1 206.2 BXGC0044720 4Alpha,5Alpha,8Alpha,11Alphah-3-Oxoguai-1(10)-En-12,8-Olide-7Alpha-Diol C15H20O3 JNXOQTZXOHWPCJ-AZRBTLBLSA-N C[C@@H]1C(=O)O[C@H]2[C@@H]1C[C@H]1[C@@H](C)CC(=O)C1=C(C2)C InChI=1S/C15H20O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11+,13+/m0/s1 (1S,3aR,8S,8aS,9aR)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione 248.14 46886754 CHEMBL1095576 BXGC0044721 4Alpha,5Alpha,8Alpha,11Betah-3-Oxoguai-1(10)-En-12,8-Olide-7Beta-Diol C15H20O3 JNXOQTZXOHWPCJ-LFUTUZGBSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1C[C@H]1[C@@H](C)CC(=O)C1=C(C2)C InChI=1S/C15H20O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11-,13+/m0/s1 (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione 248.14 46886772 CHEMBL1095899 BXGC0044722 n.a C35H46O8 XCZMBPWIQJRZDE-VSHBPWGQSA-N CCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)C[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C35H46O8/c1-5-6-7-8-9-13-16-28(37)43-35-27(42-31(39)24-14-11-10-12-15-24)20-33(40)25(29(35)32(35,3)4)18-23(21-36)19-34(41)26(33)17-22(2)30(34)38/h10-12,14-15,17-18,25-27,29,36,40-41H,5-9,13,16,19-21H2,1-4H3/t25-,26-,27+,29+,33+,34+,35-/m0/s1 594.32 46886773 CHEMBL1096215 BXGC0044723 n.a C34H44O8 KBXOCBVKFIYVKH-BTHANARXSA-N CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)C[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C34H44O8/c1-5-6-7-8-12-15-27(36)42-34-26(41-30(38)23-13-10-9-11-14-23)19-32(39)24(28(34)31(34,3)4)17-22(20-35)18-33(40)25(32)16-21(2)29(33)37/h9-11,13-14,16-17,24-26,28,35,39-40H,5-8,12,15,18-20H2,1-4H3/t24-,25-,26+,28+,32+,33+,34-/m0/s1 580.3 46886774 CHEMBL1096216 BXGC0044724 Remurin A C48H34O32 IJRQQBXXONRXEA-AAUHFVRHSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O)O)O)OC(=O)c1cc(O)c(c(c1O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C48H34O32/c49-16-2-11(3-17(50)28(16)57)43(69)80-48-41(79-47(73)15-8-22(55)33(62)37(66)38(15)75-23-4-10(42(67)68)1-18(51)29(23)58)40(78-46(72)14-7-21(54)32(61)36(65)27(14)56)39-24(76-48)9-74-44(70)12-5-19(52)30(59)34(63)25(12)26-13(45(71)77-39)6-2 1122.1 46886883 CHEMBL1096299 BXGC0044725 Remurin B C41H30O28 WPJMAYJIGJACCS-MCUYVTBYSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O)O)O)OC(=O)c1cc(O)c(c(c1O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H30O28/c42-13-1-8(36(57)58)2-18(23(13)48)65-32-12(6-17(46)27(52)31(32)56)40(62)69-35-34(68-39(61)11-5-16(45)26(51)30(55)22(11)47)33-19(66-41(35)63)7-64-37(59)9-3-14(43)24(49)28(53)20(9)21-10(38(60)67-33)4-15(44)25(50)29(21)54/h1-6,19,33-35,41- 970.09 46886884 CHEMBL1096300 BXGC0044726 Hirtellin A C82H58O52 CQYQBRHCEZGSHD-QHNYOMBNSA-N Oc1cc(C(=O)O[C@H]2[C@@H](O[C@H]3[C@H]([C@@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1O)O)c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c InChI=1S/C82H58O52/c83-27-1-17(2-28(84)49(27)97)71(113)129-67-65-42(16-124-76(118)22-10-36(92)54(102)60(108)44(22)45-23(77(119)127-65)11-37(93)55(103)61(45)109)126-82(69(67)131-73(115)19-5-31(87)51(99)32(88)6-19)134-80(122)26-14-40(96)58(106)64(112)48(26) 1874.19 46886885 CHEMBL1096302 BXGC0044727 Tamarixinin A C75H52O48 GQQRKZYNJRNUDV-YHDRLSMHSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@H]4[C@@H](O[C@H]5[C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)OC(=O)c4cc(Oc2c(c1O)O)c(O)c(c4)O)O)O)OC(=O)c1cc(O)c(c InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36(13-111-68(104)18-7-29(81)45(89)51(95)38(18)40-20(70(106)117-59)9-31(83)47(91)53(40)97)115-74(110)63(61)121-72(108)22-11-33(85)49(93)55(99)57(22)114-35-12-23-58(56(100)50(35)94)113-34-6-17 1720.16 46886886 CHEMBL1096303 BXGC0044728 Shomaside D C28H32O15 SWZFUPSKOHNPFU-JUHWEFMQSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)OC(C(C(=O)OC)O)(C(=O)O)Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H32O15/c1-39-18-11-14(5-9-17(18)41-26-23(34)22(33)21(32)19(13-29)42-26)6-10-20(31)43-28(27(37)38,24(35)25(36)40-2)12-15-3-7-16(30)8-4-15/h3-11,19,21-24,26,29-30,32-35H,12-13H2,1-2H3,(H,37,38)/b10-6+/t19-,21-,22+,23-,24?,26-,28?/m1/s1 608.17 46209908 CHEMBL1096592 BXGC0044729 2-Hydroxy-5-(3,5-dihydroxyphenethyl)phenyl beta-D-glucopyranoside C20H24O9 ALURDYSHZFKTJP-OUUBHVDSSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)CCc2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-7-10(3-4-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h3-8,16-27H,1-2,9H2/t16-,17-,18+,19-,20-/m1/s1 408.14 44339715 CHEMBL109702 BXGC0044730 Shizukaol C C35H40O10 RQSUWQLZEDOFRR-NAJUWFPCSA-N COC(=O)/C(=C\1/C(=O)[C@H](O)[C@@]2(C3=C1[C@]14OC(=O)C(=C1C[C@@H]1[C@]([C@@H]4C[C@]3(O)[C@@H]3[C@H]2C3)(C)[C@@H]2C[C@@H]2[C@H]1O)COC(=O)/C(=C/C)/C)C)/C InChI=1S/C35H40O10/c1-7-13(2)29(39)44-12-16-18-9-21-25(36)15-8-17(15)32(21,4)22-11-34(42)20-10-19(20)33(5)27(34)24(35(18,22)45-31(16)41)23(26(37)28(33)38)14(3)30(40)43-6/h7,15,17,19-22,25,28,36,38,42H,8-12H2,1-6H3/b13-7+,23-14+/t15-,17+,19+,20-,21-,22-,25 620.26 CHEMBL1097994 BXGC0044731 (+)-Garcinialiptone A C38H48O6 DKHLFUGLTCKVOA-UJFGPWOYSA-N CC(=C)CCC(C(=C)C)C[C@@]12C[C@H]3[C@H]([C@](C1=O)(C(=O)c1ccc(c(c1)O)O)C(=O)[C@@](C2=O)(C3(C)C)CC=C(C)C)C=C(C)C InChI=1S/C38H48O6/c1-21(2)11-12-26(24(7)8)19-36-20-28-27(17-23(5)6)38(33(36)43,31(41)25-13-14-29(39)30(40)18-25)34(44)37(32(36)42,35(28,9)10)16-15-22(3)4/h13-15,17-18,26-28,39-40H,1,7,11-12,16,19-20H2,2-6,8-10H3/t26?,27-,28+,36+,37-,38-/m1/s1 600.35 46209648 CHEMBL1098250 BXGC0044732 (-)-Garcinialiptone A C38H48O6 DKHLFUGLTCKVOA-HXBTULIHSA-N CC(=C)CCC(C(=C)C)C[C@]12C[C@@H]3[C@@H]([C@@](C1=O)(C(=O)c1ccc(c(c1)O)O)C(=O)[C@](C2=O)(C3(C)C)CC=C(C)C)C=C(C)C InChI=1S/C38H48O6/c1-21(2)11-12-26(24(7)8)19-36-20-28-27(17-23(5)6)38(33(36)43,31(41)25-13-14-29(39)30(40)18-25)34(44)37(32(36)42,35(28,9)10)16-15-22(3)4/h13-15,17-18,26-28,39-40H,1,7,11-12,16,19-20H2,2-6,8-10H3/t26?,27-,28+,36+,37-,38-/m0/s1 600.35 46209649 CHEMBL1098251 BXGC0044733 aceroside VII C26H36O8 LUTXQCYAZCYAHY-DJZLDEFYSA-N OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)CO)O InChI=1S/C26H36O8/c27-15-22-24(31)23(16-28)34-26(25(22)32)33-21(14-9-18-7-12-20(30)13-8-18)4-2-1-3-17-5-10-19(29)11-6-17/h5-8,10-13,21-32H,1-4,9,14-16H2/t21-,22+,23-,24+,25-,26-/m1/s1 476.24 46889080 CHEMBL1098687 BXGC0044734 n.a C35H50O16 ZYZHMHXSPPAVCD-RACJMKAXSA-N OC[C@]1(O)CO[C@@H]([C@H]1O)O[C@H]1[C@H](O[C@@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@]([C@@H]1O)(O)CO InChI=1S/C35H50O16/c36-16-34(44)18-47-32(29(34)42)46-15-25-26(40)27(41)28(51-33-30(43)35(45,17-37)19-48-33)31(50-25)49-24(14-9-21-7-12-23(39)13-8-21)4-2-1-3-20-5-10-22(38)11-6-20/h5-8,10-13,24-33,36-45H,1-4,9,14-19H2/t24-,25-,26-,27+,28-,29-,30-,31-,32-,3 726.31 46889082 CHEMBL1098688 BXGC0044735 Yamayomoginin C17H22O7 YJXMJQURAAYEHM-PRVKOSPGSA-N CC(=O)OC1C[C@@](C)(O)[C@@]23C(C4[C@@H]1C(C)C(=O)O4)[C@@]1([C@H]([C@H]3O2)O1)C InChI=1S/C17H22O7/c1-6-9-8(21-7(2)18)5-15(3,20)17-11(10(9)22-14(6)19)16(4)12(23-16)13(17)24-17/h6,8-13,20H,5H2,1-4H3/t6?,8?,9-,10?,11?,12+,13-,15-,16-,17+/m1/s1 338.14 11969589 BXGC0044736 n.a C35H48O17 BTVWDANIMYMMGY-RISIZWLVSA-N OC[C@]1(O)CO[C@@H]([C@H]1O)O[C@H]1[C@H](O[C@@H](CC(=O)CCc2ccc(cc2)O)CCc2ccc(cc2)O)O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C35H48O17/c36-15-34(45)17-48-32(29(34)43)47-14-25-26(41)27(42)28(52-33-30(44)35(46,16-37)18-49-33)31(51-25)50-24(12-6-20-3-9-22(39)10-4-20)13-23(40)11-5-19-1-7-21(38)8-2-19/h1-4,7-10,24-33,36-39,41-46H,5-6,11-18H2/t24-,25-,26-,27+,28-,29+,30-,31- 740.29 46889109 CHEMBL1099359 BXGC0044737 (2S,3R,4S,5R,6R)-2-[5-[(E)-2-(3,5-Dimethoxyphenyl)Ethenyl]-2-Methoxyphenoxy]-3,4,5-Trimethoxy-6-(Methoxymethyl)Oxane C27H36O9 SUCVNWYOBRSXKG-XWKSYUBDSA-N COC[C@H]1O[C@@H](Oc2cc(/C=C/c3cc(OC)cc(c3)OC)ccc2OC)[C@@H]([C@H]([C@@H]1OC)OC)OC InChI=1S/C27H36O9/c1-28-16-23-24(32-5)25(33-6)26(34-7)27(36-23)35-22-14-17(10-11-21(22)31-4)8-9-18-12-19(29-2)15-20(13-18)30-3/h8-15,23-27H,16H2,1-7H3/b9-8+/t23-,24-,25+,26-,27-/m1/s1 (2S,3R,4S,5R,6R)-2-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]-3,4,5-trimethoxy-6-(methoxymethyl)oxane 504.24 44339880 CHEMBL113074 BXGC0044738 n.a C21H26O8 BPGKEPWWWHYAHB-HUFJVISLSA-N OC[C@H]1O[C@@H](OC([C@H]2Cc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O8/c1-21(2,29-20-19(26)18(25)17(24)15(9-22)28-20)13-6-11-5-10-3-4-16(23)27-14(10)8-12(11)7-13/h3-5,8,13,15,17-20,22,24-26H,6-7,9H2,1-2H3/t13-,15-,17-,18+,19-,20+/m1/s1 406.16 46905093 CHEMBL1159421 BXGC0044739 n.a C20H28O10 KSRAFVSVWQIUDE-IMGWSGCXSA-N OC[C@H]1O[C@@H](Oc2cc3OC(Cc3cc2CCC(=O)O)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O10/c1-20(2,27)14-6-10-5-9(3-4-15(22)23)11(7-12(10)28-14)29-19-18(26)17(25)16(24)13(8-21)30-19/h5,7,13-14,16-19,21,24-27H,3-4,6,8H2,1-2H3,(H,22,23)/t13-,14?,16-,17+,18-,19-/m1/s1 428.17 44715456 CHEMBL1159436 BXGC0044740 n.a C21H26O9 VNHAYXVTLOXYPT-ZBRYWBCMSA-N OC[C@H]1O[C@@H](C[C@@H]2[C@H](O)c3c(OC2(C)C)ccc2c3oc(=O)cc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O9/c1-21(2)10(7-12-17(25)19(27)18(26)13(8-22)28-12)16(24)15-11(30-21)5-3-9-4-6-14(23)29-20(9)15/h3-6,10,12-13,16-19,22,24-27H,7-8H2,1-2H3/t10-,12+,13-,16+,17+,18-,19-/m1/s1 422.16 46905107 CHEMBL1159449 BXGC0044741 n.a C15H20O6 BGWWYZXBGAKMRB-YTFOTSKYSA-N C=CCc1ccc(cc1)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h2,4-7,11-19H,1,3,8H2/t11-,12-,13-,14-,15-/m0/s1 296.13 46905155 CHEMBL1159496 BXGC0044742 2alpha,9alpha,10beta-Triacetoxy-5alpha-(3-phenylpropionyloxy)taxa-4(20),11-diene-13-one C35H44O9 XMEWFKYIRSRYGK-KMEJJDELSA-N O=C(O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=O)C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)C)CCc1ccccc1 InChI=1S/C35H44O9/c1-19-26(39)18-25-31(41-21(3)36)30-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-35(30,8)33(43-23(5)38)32(42-22(4)37)29(19)34(25,6)7/h9-13,25,27,30-33H,2,14-18H2,1,3-8H3/t25-,27-,30-,31+,32+,33-,35+/m0/s1 608.3 11758406 CHEMBL116528 BXGC0044743 3beta,12alpha,16beta-Trihydroxy-5alpha-cycloartane-24-one C30H50O4 DOWYNWQUMLPHSD-PCGSKIRXSA-N CC(C(=O)CC[C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)[C@@H](O)C[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)15-24(34)28(25,27)7/h17-18,20-25,32-34H,8-16H2,1-7H3/t18-,20+,21+,22+,23+,24+,25+,27+,28-,29-,30+/m1/s1 474.37 46849018 CHEMBL1165495 BXGC0044744 Triptonine B C44H53NO22 CSJIHBJWGQPLPI-LUBZDXBGSA-N COC(=O)C[C@H]1C(=O)OC[C@@]23[C@H](OC(=O)C)[C@H](OC(=O)[C@H](CCC1=O)C)[C@@H]1[C@H]([C@]43O[C@@]1(C)COC(=O)c1c([C@H]([C@H](C(=O)O[C@@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)[C@]4(C)O)O)C)ccnc1)OC(=O)C InChI=1S/C44H53NO22/c1-18-10-11-27(50)25(14-28(51)58-9)38(54)60-17-43-35(63-22(5)48)31(65-37(18)53)29-33(62-21(4)47)44(43)42(8,57)34(32(61-20(3)46)36(43)64-23(6)49)66-40(56)30(52)19(2)24-12-13-45-15-26(24)39(55)59-16-41(29,7)67-44/h12-13,15,18-19,25,29-36 947.31 49798766 CHEMBL1169612 BXGC0044745 20-cyclohexylicosan-1-ol C26H52O RDWUOKKSOYENMQ-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCCCCCC1CCCCC1 InChI=1S/C26H52O/c27-25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-23-19-17-20-24-26/h26-27H,1-25H2 380.4 49797776 CHEMBL1170105 BXGC0044746 Stigmasta-3,5-diene C29H48 ICCTZARHLGPHMT-WFSFLELISA-N CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC=C2)C InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3/t21-,22?,24+,25-,26+,27+,28+,29-/m1/s1 396.38 157618 CHEMBL1171156 BXGC0044747 n.a C29H48 KIGOXANJBVQEHO-KBCRJLLNSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC[C@@H]1C)C InChI=1S/C29H48/c1-19-12-15-26(4)17-18-28(6)23(25(26)21(19)3)10-11-24-27(5)14-8-9-20(2)22(27)13-16-29(24,28)7/h10,19-22,24-25H,8-9,11-18H2,1-7H3/t19-,20+,21+,22+,24-,25+,26-,27+,28-,29-/m1/s1 396.38 49797798 CHEMBL1171157 BXGC0044748 Diterpene Derivative C39H44O14 GZGMTWJDIWUSBB-XBDKZVGKSA-N OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C(C2C[C@H]([C@@]2(C1[C@@H](C[C@](C2=O)(C)C=O)OC(=O)c1ccccc1)O)OC(=O)C)(C)C)OC(=O)C InChI=1S/C39H44O14/c1-21(42)49-28-17-27-36(4,5)31(51-23(3)44)29(50-22(2)43)32(53-34(46)25-15-11-8-12-16-25)38(27,20-41)30-26(52-33(45)24-13-9-7-10-14-24)18-37(6,19-40)35(47)39(28,30)48/h7-16,19,26-32,41,48H,17-18,20H2,1-6H3/t26-,27?,28-,29+,30?,31-,32+,37 [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 736.27 10078678 CHEMBL117118 BXGC0044749 Clematochinenoside A C104H162O57 FLILBXBCHAHNMP-PPJOBGPXSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O InChI=1S/C104H162O57/c1-36-56(113)65(122)73(130)89(143-36)155-80-47(29-107)148-87(77(134)70(80)127)140-32-49-61(118)68(125)76(133)93(152-49)161-98(137)104-23-21-99(4,5)26-41(104)40-13-15-53-100(6)19-18-54(101(7,35-109)52(100)17-20-103(53,9)102(40,8)22-24- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4 2322.98 49799224 50322754 CHEMBL1171251 BXGC0044750 Clematochinenoside C C104H162O57 JMQASNOHJLGJPA-XZZXHIFASA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O InChI=1S/C104H162O57/c1-36-56(113)64(121)72(129)87(143-36)142-34-51-82(156-92-74(131)66(123)60(117)45(27-105)146-92)70(127)78(135)93(152-51)159-84-63(120)46(28-106)147-97(86(84)154-55(112)16-12-39-11-14-44(138-10)42(110)25-39)157-81-48(30-108)149-91(77(13 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4 2322.98 49799225 50322755 CHEMBL1171252 BXGC0044751 Clematochinenoside D C86H132O43 GUKNLPLKUUCJEO-BGRFPKFFSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O InChI=1S/C86H132O43/c1-33-50(94)56(100)61(105)74(116-33)125-67-42(27-88)119-72(63(107)58(67)102)114-30-44-53(97)57(101)62(106)76(122-44)129-80(111)86-22-20-81(3,4)25-37(86)36-12-14-47-82(5)18-17-48(83(6,32-90)46(82)16-19-85(47,8)84(36,7)21-23-86)123-79-71 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4 1852.81 49799226 50322756 CHEMBL1171253 BXGC0044752 Clematochinenoside E C86H132O43 VHCSZQUYNKUEQK-XAOHDVSWSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O InChI=1S/C86H132O43/c1-33-50(93)56(99)62(105)74(117-33)125-68-41(26-87)119-72(65(108)59(68)102)115-30-44-54(97)58(101)64(107)77(123-44)129-80(111)86-22-20-81(3,4)25-37(86)36-12-14-47-82(5)18-17-48(83(6,32-89)46(82)16-19-85(47,8)84(36,7)21-23-86)124-79-71( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4 1852.81 49799227 50322757 CHEMBL1171254 BXGC0044753 Clematochinenoside F C86H132O42 VLQHHSUVYKIMDZ-PGLUCOPWSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C InChI=1S/C86H132O42/c1-33-50(92)56(98)62(104)74(116-33)124-68-41(27-87)118-72(65(107)59(68)101)114-31-44-54(96)58(100)64(106)77(122-44)128-80(110)86-23-21-81(3,4)26-37(86)36-13-15-47-83(7)19-18-48(82(5,6)46(83)17-20-85(47,9)84(36,8)22-24-86)123-79-71(52(9 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[( 1836.82 49799228 50322758 CHEMBL1171255 BXGC0044754 Clematochinenoside G C92H142O48 VSUTUTIGOVBVSY-WHFZGNONSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O InChI=1S/C92H142O48/c1-34-52(101)59(108)65(114)79(125-34)135-71-44(28-95)129-77(68(117)62(71)111)123-31-46-56(105)61(110)67(116)82(132-46)140-86(120)92-22-20-87(3,4)25-38(92)37-12-14-49-88(5)18-17-50(89(6,33-97)48(88)16-19-91(49,8)90(37,7)21-23-92)133-84- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4 2014.87 49799229 50322759 CHEMBL1171256 BXGC0044755 Clematernoside C C86H132O42 LMPGKAHRTFPCEF-YVHWDHLRSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[ InChI=1S/C86H132O42/c1-33-50(93)56(99)62(105)74(115-33)124-67-42(28-88)118-72(64(107)59(67)102)113-31-44-54(97)57(100)63(106)76(121-44)128-80(110)86-23-21-81(3,4)26-37(86)36-13-15-47-83(7)19-18-48(82(5,6)46(83)17-20-85(47,9)84(36,8)22-24-86)122-78-70(52(9 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[( 1836.82 49799231 50322761 CHEMBL1171258 BXGC0044756 ACMC-20mikj C28H56O2 MTVMCAVIRSCQSX-UHFFFAOYSA-N CCCCC(CCCCCCCCCCCCCCCCCCCC(=O)CCC)O InChI=1S/C28H56O2/c1-3-5-24-28(30)26-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-25-27(29)23-4-2/h28,30H,3-26H2,1-2H3 424.43 49797799 CHEMBL1171344 BXGC0044757 kalopanax saponin B C59H96O26 RYHDIBJJJRNDSX-KBGPWGNCSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@ InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21- 1220.62 49799268 50322749 CHEMBL1171449 BXGC0044758 ARISANLACTONE B C30H38O12 AZJCWYJWWDUDMB-VZYFBGLHSA-N O=C1O[C@]23[C@](C1)(O)OC([C@@H]3C[C@@H]([C@@H]1[C@@]3(C2)CC[C@]2([C@]4([C@](O3)(C1=O)O[C@H]1[C@@H]([C@H]4[C@H](C2=O)C)OC(=O)[C@]1(C)O)C)C)O)(C)C InChI=1S/C30H38O12/c1-12-16-18-21(25(5,36)22(35)38-18)40-30-20(34)17-13(31)9-14-23(2,3)41-29(37)10-15(32)39-28(14,29)11-27(17,42-30)8-7-24(4,19(12)33)26(16,30)6/h12-14,16-18,21,31,36-37H,7-11H2,1-6H3/t12-,13+,14+,16-,17+,18-,21+,24-,25-,26+,27+,28-,29-,30 590.24 49799343 CHEMBL1171809 BXGC0044759 Schindilactone E C30H38O11 AQMGMOINJHLIQR-WPRAQEIRSA-N O=C1O[C@]23[C@](C1)(O)OC([C@@H]3C[C@@H]([C@@H]1[C@@]3(C2)CC[C@]2([C@]4([C@](O3)(C1=O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]4[C@H](C2=O)C)C)C)O)(C)C InChI=1S/C30H38O11/c1-12-17-20-19(13(2)23(35)37-20)39-30-22(34)18-14(31)9-15-24(3,4)40-29(36)10-16(32)38-28(15,29)11-27(18,41-30)8-7-25(5,21(12)33)26(17,30)6/h12-15,17-20,31,36H,7-11H2,1-6H3/t12-,13+,14+,15+,17-,18+,19-,20-,25-,26+,27+,28-,29-,30-/m1/s1 574.24 49799383 CHEMBL1171985 BXGC0044760 n.a C27H36O7 NCWMGOWQXJDECU-CNFQUTTOSA-N CC1=C(C)C(=O)O[C@H](C1)[C@]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2C[C@@H]2[C@]3([C@@H]1C(=O)C=C[C@@H]3O)O2)(O)C InChI=1S/C27H36O7/c1-12-9-21(33-24(31)13(12)2)26(4,32)18-7-5-16-14-11-22-27(34-22)19(29)8-6-17(28)23(27)15(14)10-20(30)25(16,18)3/h6,8,14-16,18-23,29-30,32H,5,7,9-11H2,1-4H3/t14-,15+,16+,18+,19+,20-,21-,22-,23+,25+,26+,27-/m1/s1 472.25 49799448 CHEMBL1172382 BXGC0044761 n.a C29H20O12 YDQKXWUGHNARIP-NHKHRBQYSA-N COc1cc(cc(c1O)OC)[C@@H]1Oc2c(O[C@]1(O)[C@H]1Oc3c(O1)ccc1c3oc(=O)cc1)ccc1c2oc(=O)cc1 InChI=1S/C29H20O12/c1-34-18-11-15(12-19(35-2)22(18)32)27-29(33,41-17-8-4-14-6-10-21(31)38-24(14)26(17)39-27)28-36-16-7-3-13-5-9-20(30)37-23(13)25(16)40-28/h3-12,27-28,32-33H,1-2H3/t27-,28+,29-/m0/s1 560.1 BXGC0044762 n.a C29H38O9 FIMAYHJYWNSMFM-NNLREDAASA-N CC(=O)O[C@H]1C[C@@H]2[C@]([C@H]1[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C)(C)[C@H](O)C[C@H]1[C@H]2C[C@H]2O[C@]32[C@@H]1C(=O)C[C@H]1[C@@H]3O1 InChI=1S/C29H38O9/c1-11-6-21(37-26(33)12(11)2)28(5,34)24-18(35-13(3)30)9-16-14-8-22-29(38-22)23(17(31)10-19-25(29)36-19)15(14)7-20(32)27(16,24)4/h14-16,18-25,32,34H,6-10H2,1-5H3/t14-,15+,16+,18+,19+,20-,21-,22-,23+,24+,25+,27-,28+,29-/m1/s1 530.25 49799449 CHEMBL1172383 BXGC0044763 racemosinine C C35H32N2O7 DTBYELYRIBFWEE-YNJTUNHHSA-N COc1cc2CCN(=O)([C@H]3c2cc1Oc1c(O)c(OC)cc2c1c(ncc2)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C InChI=1S/C35H32N2O7/c1-37(40)13-11-22-17-30(41-2)31-19-25(22)27(37)15-21-6-9-28(38)29(16-21)43-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(42-3)34(39)35(33)44-31/h4-10,12,16-19,27,38-39H,11,13-15H2,1-3H3/t27-,37?/m1/s1 592.22 46872350 CHEMBL1172572 BXGC0044764 n.a C28H42O7 GBFMGKNSKXNKCP-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)c1c(OC(=O)C)cc(cc1OC(=O)C)OC(=O)C InChI=1S/C28H42O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)28-26(34-22(3)30)19-24(33-21(2)29)20-27(28)35-23(4)31/h19-20H,5-18H2,1-4H3 490.29 BXGC0044765 n.a C26H40O6 SJLYWQVJQJFQKI-RCAHKWKJSA-N CC(=O)OC/C=C(/[C@@H](C[C@H]1C(=C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)\C InChI=1S/C26H40O6/c1-16(10-13-30-18(3)27)22(31-19(4)28)14-21-17(2)23(32-20(5)29)15-24-25(6,7)11-9-12-26(21,24)8/h10,21-24H,2,9,11-15H2,1,3-8H3/b16-10+/t21-,22+,23+,24-,26+/m0/s1 448.28 49799348 CHEMBL1173547 BXGC0044766 Sid17403365 C14H15NO4 YGGASQPEKIGCKJ-DUXPYHPUSA-N O=C(N1CCOCC1)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C14H15NO4/c16-14(15-5-7-17-8-6-15)4-2-11-1-3-12-13(9-11)19-10-18-12/h1-4,9H,5-8,10H2/b4-2+ (E)-3-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylprop-2-en-1-one 261.1 682145 50401985 CHEMBL118703 BXGC0044767 Rubijervine C27H43NO2 AANKDJLVHZQCFG-KVHNBARJSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@H](O)[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 413.33 253295 CHEMBL1993702 BXGC0044768 3beta-Acetoxy-24-methylene-1alpha,11alpha-epoxycycloartane-28-oic acid methyl ester C34H52O5 JISKPKRVVHQSMV-ISIDXMIOSA-N COC(=O)[C@]1(C)[C@@H](OC(=O)C)C[C@H]2[C@]34[C@H]1CC[C@@H]1[C@@]4(C3)[C@H](O2)C[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C InChI=1S/C34H52O5/c1-19(2)20(3)10-11-21(4)23-14-15-30(6)24-12-13-25-32(8,29(36)37-9)26(38-22(5)35)16-27-34(25)18-33(24,34)28(39-27)17-31(23,30)7/h19,21,23-28H,3,10-18H2,1-2,4-9H3/t21-,23-,24+,25+,26+,27+,28-,30+,31-,32+,33+,34-/m1/s1 540.38 10745022 CHEMBL119505 BXGC0044769 Coryternatine B C20H21NO6 KMFUNEOFNWQPNI-AWEZNQCLSA-N COc1c(OC)ccc(c1C(=O)O)C[C@@H]1NCCc2c1cc1OCOc1c2 InChI=1S/C20H21NO6/c1-24-15-4-3-12(18(20(22)23)19(15)25-2)7-14-13-9-17-16(26-10-27-17)8-11(13)5-6-21-14/h3-4,8-9,14,21H,5-7,10H2,1-2H3,(H,22,23)/t14-/m0/s1 2,3-dimethoxy-6-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid 371.14 49862537 CHEMBL1209535 BXGC0044770 Coryternatine C C20H21NO6 KMFUNEOFNWQPNI-CQSZACIVSA-N COc1c(OC)ccc(c1C(=O)O)C[C@H]1NCCc2c1cc1OCOc1c2 InChI=1S/C20H21NO6/c1-24-15-4-3-12(18(20(22)23)19(15)25-2)7-14-13-9-17-16(26-10-27-17)8-11(13)5-6-21-14/h3-4,8-9,14,21H,5-7,10H2,1-2H3,(H,22,23)/t14-/m1/s1 2,3-dimethoxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid 371.14 49862538 CHEMBL1209536 BXGC0044771 Demethylcorydalmine C19H21NO4 SUHDGQSJNMIRRN-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN1C2Cc2ccc(c(c2C1)O)O InChI=1S/C19H21NO4/c1-23-17-8-12-5-6-20-10-14-11(3-4-16(21)19(14)22)7-15(20)13(12)9-18(17)24-2/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3 2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-9,10-diol 327.15 14138277 CHEMBL1209607 BXGC0044772 Desmethyllimocin B C28H38O6 OLDRWPRIFGFBQV-JYPNLMPBSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@@]1(CC3)C)[C@@H]1COC(C1)O)(C)C=CC(=O)C2(C)C InChI=1S/C28H38O6/c1-15(29)34-22-13-19-25(2,3)21(31)8-10-26(19,4)18-7-9-27(5)20(28(18,22)6)12-17(30)24(27)16-11-23(32)33-14-16/h8,10,12,16,18-19,22-24,32H,7,9,11,13-14H2,1-6H3/t16-,18+,19-,22+,23?,24+,26+,27+,28+/m0/s1 [(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate 470.27 49864004 CHEMBL1214755 BXGC0044773 Neemfruitin A C30H44O7 DENYEIJQEJNMOG-CLFBBFECSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)[C@@H]1COC(C1)O)(C)[C@@H](OC(=O)C)CC(=O)C2(C)C InChI=1S/C30H44O7/c1-16(31)36-24-13-22-27(3,4)23(33)14-25(37-17(2)32)30(22,7)21-10-11-28(5)19(18-12-26(34)35-15-18)8-9-20(28)29(21,24)6/h9,18-19,21-22,24-26,34H,8,10-15H2,1-7H3/t18-,19-,21-,22-,24+,25-,26?,28-,29-,30+/m0/s1 [(1S,5R,7R,8R,9R,10R,13S,17S)-1-acetyloxy-17-[(3R)-5-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate 516.31 49864006 CHEMBL1214757 BXGC0044774 n.a C38H52O8 HVKHAMACCIIGAM-CGJQWDJPSA-N CC(=CC[C@@H](C(=C)C)C[C@@]12C[C@@H](CC=C(C)C)C([C@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC(C(O)(C)C)O)(C)C)C InChI=1S/C38H52O8/c1-21(2)11-13-25(23(5)6)18-37-19-26(15-12-22(3)4)35(7,8)38(34(37)45,20-29(41)36(9,10)46)33(44)30(32(37)43)31(42)24-14-16-27(39)28(40)17-24/h11-12,14,16-17,25-26,29,39-41,43,46H,5,13,15,18-20H2,1-4,6-10H3/t25-,26-,29?,37-,38+/m1/s1 636.37 CHEMBL1215428 BXGC0044775 Garcimultiflorone E C38H50O7 DIAUICLIYKIHDM-UWMGRSOSSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@H](C(=C)C)CC(C(=C)C)O)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-41,43H,5,7,13,16,18-20H2,1-4,6,8-10H3/t26-,27-,29?,37-,38+/m1/s1 618.36 CHEMBL1215429 BXGC0044776 Garcimultiflorone F C38H52O8 YLWXNRUZQJAHRN-CGJQWDJPSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC(C(O)(C)C)O)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H52O8/c1-21(2)11-12-25(23(5)6)19-37-20-26(18-29(41)36(9,10)46)35(7,8)38(34(37)45,16-15-22(3)4)33(44)30(32(37)43)31(42)24-13-14-27(39)28(40)17-24/h11,13-15,17,25-26,29,39-41,43,46H,5,12,16,18-20H2,1-4,6-10H3/t25-,26-,29?,37-,38+/m1/s1 636.37 CHEMBL1215430 BXGC0044777 Isogarcimultiflorone F C38H50O6 ZLMZRAYSIVLUPA-LPEHXNHASA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@H](C(=C)C)CCC(=C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28-,37-,38+/m1/s1 602.36 CHEMBL1215431 BXGC0044778 Oseltamivir C16H28N2O4 VSZGPKBBMSAYNT-RRFJBIMHSA-N CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)N)N=C(O)C)OC(CC)CC InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate 312.2 65028 DB00198 5025 CHEMBL1229 BXGC0044779 Paucinervin D C27H40O3 BTLRXKRGQQIJSD-KDXVVQHGSA-N C/C(=C\CCC1(C)CCc2c(O1)c(O)c(cc2C)O)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C27H40O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-16-27(6)17-15-23-22(5)18-24(28)25(29)26(23)30-27/h10,12,14,18,28-29H,7-9,11,13,15-17H2,1-6H3/b20-12+,21-14+ 2,5-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol 412.3 52949815 CHEMBL1254111 BXGC0044780 Cnicin C20H26O7 ZTDFZLVUIVPZDU-ZWSPDTATSA-N OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C\CC1)/C)OC(=O)C(=C)[C@@H](CO)O InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5-,14-8-/t15-,16+,17-,18-/m1/s1 378.17 50370832 CHEMBL1257707 BXGC0044781 (4R)-13-Oxo-4,20-epoxytaxa-11-ene-2alpha,5alpha,9alpha,10beta-tetrol 2,9,10-triacetate C26H36O9 WOZSNJQYEVOUIT-DPZFKDAJSA-N CC(=O)O[C@@H]1C2=C(C)C(=O)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]([C@H]1OC(=O)C)(C)CC[C@@H]([C@]12OC1)O)OC(=O)C InChI=1S/C26H36O9/c1-12-17(30)10-16-20(33-13(2)27)22-25(7,9-8-18(31)26(22)11-32-26)23(35-15(4)29)21(34-14(3)28)19(12)24(16,5)6/h16,18,20-23,31H,8-11H2,1-7H3/t16-,18-,20+,21+,22-,23-,25+,26+/m0/s1 492.24 15378576 CHEMBL126378 BXGC0044782 (4R)-2alpha,9alpha,10beta-Triacetoxy-5alpha-(triethylsiloxy)-4,20-epoxytax-11-en-13-one C32H50O9Si FQUUEVQWEWPIDX-JVJQIZFNSA-N CC[Si](O[C@H]1CC[C@@]2([C@@H]([C@]31CO3)[C@H](OC(=O)C)[C@@H]1CC(=O)C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)C)(CC)CC InChI=1S/C32H50O9Si/c1-11-42(12-2,13-3)41-24-14-15-31(10)28(32(24)17-37-32)26(38-19(5)33)22-16-23(36)18(4)25(30(22,8)9)27(39-20(6)34)29(31)40-21(7)35/h22,24,26-29H,11-17H2,1-10H3/t22-,24-,26+,27+,28-,29-,31+,32+/m0/s1 606.32 15378584 CHEMBL127051 BXGC0044783 n.a C13H17ClO6 ASVGPKHKCRLGBZ-LVTVNPDKSA-N CO[C@@H]1O[C@H]2O[C@]3([C@@H]1[C@](C2=C)(O)C[C@@H]3OC(=O)C)CCl InChI=1S/C13H17ClO6/c1-6-10-19-11(17-3)9-12(6,16)4-8(18-7(2)15)13(9,5-14)20-10/h8-11,16H,1,4-5H2,2-3H3/t8-,9-,10-,11+,12-,13+/m0/s1 304.07 49831714 CHEMBL1270552 BXGC0044784 n.a C13H17ClO6 ASVGPKHKCRLGBZ-RHIYVLOFSA-N CO[C@H]1O[C@H]2O[C@]3([C@@H]1[C@](C2=C)(O)C[C@@H]3OC(=O)C)CCl InChI=1S/C13H17ClO6/c1-6-10-19-11(17-3)9-12(6,16)4-8(18-7(2)15)13(9,5-14)20-10/h8-11,16H,1,4-5H2,2-3H3/t8-,9-,10-,11-,12-,13+/m0/s1 304.07 49831715 CHEMBL1270553 BXGC0044785 Pedalitin-3'-O-Beta-Glucoside C23H24O12 UHQWITULPYNYAY-QURKFZFESA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)c2oc3cc(OC)c(c(c3c(=O)c2C)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-8-16(26)15-12(6-13(32-2)17(27)19(15)29)33-22(8)9-3-4-10(25)11(5-9)34-23-21(31)20(30)18(28)14(7-24)35-23/h3-6,14,18,20-21,23-25,27-31H,7H2,1-2H3/t14-,18-,20+,21-,23-/m1/s1 5,6-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-3-methylchromen-4-one 492.13 52949203 CHEMBL1271926 BXGC0044786 Mesuagenin A C30H32O5 STYQYOHXCPHKKX-UHFFFAOYSA-N CC(CC(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)CCC=C(C)C)C InChI=1S/C30H32O5/c1-18(2)10-9-14-30(5)15-13-21-27(33)26(23(31)16-19(3)4)29-25(28(21)35-30)22(17-24(32)34-29)20-11-7-6-8-12-20/h6-8,10-13,15,17,19,33H,9,14,16H2,1-5H3 5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one 472.22 49870983 50330754 CHEMBL1277495 BXGC0044787 Mesuagenin B C30H32O5 GEYVIFNRNUBPHZ-UHFFFAOYSA-N CCC(C(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)CCC=C(C)C)C InChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)21-14-16-30(5,15-10-11-18(2)3)35-28(21)24-22(17-23(31)34-29(24)25)20-12-8-7-9-13-20/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3 5-hydroxy-2-methyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one 472.22 13917758 50330755 CHEMBL1277588 BXGC0044788 Mesuagenin D C30H36O6 PABMLJMVAOFHKY-UHFFFAOYSA-N CC(CCC(C1(C)Oc2c(C1)c(O)c(c1c2c(cc(=O)o1)c1ccccc1)C(=O)CC(C)C)(O)C)C InChI=1S/C30H36O6/c1-17(2)12-13-29(5,34)30(6)16-21-26(33)25(22(31)14-18(3)4)28-24(27(21)36-30)20(15-23(32)35-28)19-10-8-7-9-11-19/h7-11,15,17-18,33-34H,12-14,16H2,1-6H3 4-hydroxy-2-(2-hydroxy-5-methylhexan-2-yl)-2-methyl-5-(3-methylbutanoyl)-9-phenyl-3H-furo[2,3-f]chromen-7-one 492.25 52945557 50330757 CHEMBL1277681 BXGC0044789 6-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-5,7-Dihydroxy-8-(2-Methylbutanoyl)-4-Phenylchromen-2-One C30H34O5 NTNREFYHTKELSQ-XDJHFCHBSA-N CCC(C(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2c1ccccc1)O)C InChI=1S/C30H34O5/c1-6-20(5)27(32)26-29(34)22(16-15-19(4)12-10-11-18(2)3)28(33)25-23(17-24(31)35-30(25)26)21-13-8-7-9-14-21/h7-9,11,13-15,17,20,33-34H,6,10,12,16H2,1-5H3/b19-15+ 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-4-phenylchromen-2-one 474.24 11306030 50330760 CHEMBL1277774 BXGC0044790 4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-9-phenyl-2H-furo[2,3-f]chromen-7(3H)-one C25H26O6 XQVNGPCRGYMCIR-UHFFFAOYSA-N CC(CC(=O)c1c(O)c2CC(Oc2c2c1oc(=O)cc2c1ccccc1)C(O)(C)C)C InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)16-11-18(25(3,4)29)30-23(16)20-15(12-19(27)31-24(20)21)14-8-6-5-7-9-14/h5-9,12-13,18,28-29H,10-11H2,1-4H3 422.17 21592418 50330761 CHEMBL1277858 BXGC0044791 monoarachidin C23H46O4 UMEKPPOFCOUEDT-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3 386.34 3246944 CHEMBL1288031 BXGC0044792 ixorapeptide II C31H42N4O4 DPHRDZLCFBXNED-FSSQJUNMSA-N CC[C@@H]([C@@H](C(=O)O)N=C(C(C(n1ccc2c1cccc2)C(C)C)N=C([C@@H](N(C)C)Cc1ccccc1)O)O)C InChI=1S/C31H42N4O4/c1-7-21(4)26(31(38)39)32-30(37)27(28(20(2)3)35-18-17-23-15-11-12-16-24(23)35)33-29(36)25(34(5)6)19-22-13-9-8-10-14-22/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,37)(H,33,36)(H,38,39)/t21-,25-,26-,27?,28?/m0/s1 534.32 50925590 CHEMBL1288092 BXGC0044793 5-Hydroxy-3-(2-((8Ar)-2,5,5,8A-Tetramethyl-4-Oxo-1,4,4A,5,6,7,8,8A-Octahydronaphthalen-1-Yl)Vinyl)Furan-2(5H)-One C20H26O4 AJJYJDWULCXJIR-PABVWMCVSA-N OC1OC(=O)C(=C1)/C=C/C1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,16-17,22H,5,8-9H2,1-4H3/b7-6+/t14?,16?,17-,20+/m0/s1 4-[(E)-2-[(4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one 330.18 52947382 CHEMBL1288213 BXGC0044794 n.a C22H34O4 ZKXLEDOCSSUHKY-DRAFNHJNSA-N CC(=O)OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@H](C3)[C@H](C1)C(=O)O)C InChI=1S/C22H34O4/c1-14(23)26-13-20(2)8-4-9-21(3)17(20)7-10-22-11-15(5-6-18(21)22)16(12-22)19(24)25/h15-18H,4-13H2,1-3H3,(H,24,25)/t15-,16-,17+,18-,20-,21+,22+/m0/s1 362.25 52944924 CHEMBL1288242 BXGC0044795 n.a C20H32O3 LKXILSFITASWCO-BGMRAPHESA-N OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@H](C3)[C@H](C1)C(=O)O)C InChI=1S/C20H32O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h13-16,21H,3-12H2,1-2H3,(H,22,23)/t13-,14-,15+,16-,18-,19+,20+/m0/s1 320.24 52944942 CHEMBL1288269 BXGC0044796 n.a C30H24O11 MXKKFADFYXJREN-VDUQXYFUSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@H]([C@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(cc1)O InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26+,27-,29+,30-/m0/s1 560.13 52944435 CHEMBL1288727 BXGC0044797 Pesudoginsenoside Rp1 Methyl Ester C42H66O13 FUUKVKKUBFPWND-CIVMPPKVSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-32(29(46)28(45)31(54-35)33(48)51-8)55-34-30(47)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)/t22-,23+,24- (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 778.45 52943314 CHEMBL1288831 BXGC0044798 n.a C47H76O17 QZLPNDOKXHEYFW-MOIUONMWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-39-36(57)33(54)31(52)25(19-48)60-39)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-40-37(34(55)32(53)26(20-49)61-40)63-38-35(56)30(51)24(50)21-59-38/h8,23-40,48-57H,9-21H2,1-7H3 912.51 52949436 CHEMBL1288839 BXGC0044799 n.a C18H18O5 WCBLYLSEIFDBFU-SFHVURJKSA-N COc1ccc2c(c1)OC=C([C@H]2O)c1ccc(c(c1)OC)OC InChI=1S/C18H18O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10,18-19H,1-3H3/t18-/m0/s1 314.12 44268644 CHEMBL13298 BXGC0044800 Inophyllum P Ac C27H26O6 DDHWWLULUFLVOI-GGOJBBCOSA-N CC(=O)O[C@@H]1[C@H](C)[C@@H](C)Oc2c1c1oc(=O)cc(c1c1c2C=CC(O1)(C)C)c1ccccc1 InChI=1S/C27H26O6/c1-14-15(2)30-24-18-11-12-27(4,5)33-25(18)21-19(17-9-7-6-8-10-17)13-20(29)32-26(21)22(24)23(14)31-16(3)28/h6-15,23H,1-5H3/t14-,15-,23-/m1/s1 446.17 455257 CHEMBL132986 BXGC0044801 3-[7-Hydroxy-5-Methoxy-2,2-Dimethyl-6-(2-Methyl-But-2-Enoyl)-2H-Chromen-8-Yl]-3-Phenyl-Acrylic Acid C26H26O6 ITDQXOISWWDOGP-MSBMPMNRSA-N C/C=C(/C(=O)c1c(O)c(/C(=C/C(=O)O)/c2ccccc2)c2c(c1OC)C=CC(O2)(C)C)\C InChI=1S/C26H26O6/c1-6-15(2)22(29)21-23(30)20(18(14-19(27)28)16-10-8-7-9-11-16)25-17(24(21)31-5)12-13-26(3,4)32-25/h6-14,30H,1-5H3,(H,27,28)/b15-6+,18-14+ (E)-3-[7-hydroxy-5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]chromen-8-yl]-3-phenylprop-2-enoic acid 434.17 44354054 CHEMBL133575 BXGC0044802 Desoxyanisoin C16H16O3 SICBLYCPRWNHHP-UHFFFAOYSA-N COc1ccc(cc1)CC(=O)c1ccc(cc1)OC InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3 1,2-bis(4-methoxyphenyl)ethanone 256.11 67120 CHEMBL13385 BXGC0044803 Inophyllum B Ac C27H26O6 DDHWWLULUFLVOI-WBPRFABPSA-N CC(=O)O[C@H]1[C@H](C)[C@@H](C)Oc2c1c1oc(=O)cc(c1c1c2C=CC(O1)(C)C)c1ccccc1 InChI=1S/C27H26O6/c1-14-15(2)30-24-18-11-12-27(4,5)33-25(18)21-19(17-9-7-6-8-10-17)13-20(29)32-26(21)22(24)23(14)31-16(3)28/h6-15,23H,1-5H3/t14-,15-,23+/m1/s1 446.17 455258 CHEMBL134227 BXGC0044804 tetramethyl(phenyl)[?]one C25H22O4 YZCOPLIKCIKRCM-OAHLLOKOSA-N CC1=Cc2c(O[C@@H]1C)c1C=CC(Oc1c1c2oc(=O)cc1c1ccccc1)(C)C InChI=1S/C25H22O4/c1-14-12-19-22(27-15(14)2)17-10-11-25(3,4)29-24(17)21-18(13-20(26)28-23(19)21)16-8-6-5-7-9-16/h5-13,15H,1-4H3/t15-/m1/s1 386.15 455259 CHEMBL134252 BXGC0044805 (E)-N-[(5R,8S,9S,10R,13S,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-10,13-Dimethyl-4-Oxo-1,5,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide C28H44N2O2 VWQAUBJBEMSAFZ-WVVIAQNPSA-N C/C=C(/C(=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2(C1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,14,18-23H,9-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21?,22-,23-,27+,28+/m0/s1 (E)-N-[(5R,8S,9S,10R,13S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 440.34 44358267 50421625 CHEMBL136135 BXGC0044806 n.a C18H18O5 WCBLYLSEIFDBFU-GOSISDBHSA-N COc1ccc2c(c1)OC=C([C@@H]2O)c1ccc(c(c1)OC)OC InChI=1S/C18H18O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10,18-19H,1-3H3/t18-/m1/s1 314.12 44268643 CHEMBL13760 BXGC0044807 7,8-Dihydrocalanolide B C22H28O5 YPUTYHJWWMYIGF-PZROIBLQSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)CCc1c1c2[C@@H](O)[C@H]([C@@H](O1)C)C InChI=1S/C22H28O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h10-12,18,24H,6-9H2,1-5H3/t11-,12-,18-/m0/s1 372.19 65061 CHEMBL138469 BXGC0044808 Acetic Acid17-(1-Dimethylamino-Ethyl)-10,13-Dimethyl-3-(3-Methyl-But-2-Enoylamino)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-4-Yl Ester C30H48N2O3 SYWAOYCXRQDRLP-VLNZMSLLSA-N CC(=O)O[C@H]1[C@H](CC[C@]2(C1CC[C@@H]1[C@@H]2CC[C@]2(C1CC=C2[C@@H](N(C)C)C)C)C)N=C(C=C(C)C)O InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23?,24-,25?,26-,28+,29+,30+/m0/s1 [(3S,4R,8R,9S,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 484.37 44358273 CHEMBL139630 BXGC0044809 [(3S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Methyl-Amine C24H44N2 NLOJUKSOUNWUSW-NUOWXSDFSA-N CN[C@H]1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17?,18-,19-,20+,21-,22-,23-,24+/m0/s1 (3S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine 360.35 44358095 50421626 CHEMBL139685 BXGC0044810 Lamivudine C8H11N3O3S JTEGQNOMFQHVDC-NKWVEPMBSA-N Oc1nc(=N)ccn1[C@@H]1CS[C@@H](O1)CO InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one 229.05 60825 DB00709 3TC 50366817 CHEMBL141 BXGC0044811 Sid47200685 C15H17NO3 SLFOTQIGIXJPPD-SOFGYWHQSA-N OC(=NC1CCCC1)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C15H17NO3/c17-15(16-12-3-1-2-4-12)8-6-11-5-7-13-14(9-11)19-10-18-13/h5-9,12H,1-4,10H2,(H,16,17)/b8-6+ (E)-3-(1,3-benzodioxol-5-yl)-N-cyclopentylprop-2-enamide 259.12 871734 50401981 CHEMBL1575961 BXGC0044812 Sid14737105 C15H19NO3 DJXZMJWCDITTEO-UHFFFAOYSA-N O=C(c1ccc2c(c1)OCO2)CCN1CCCCC1 InChI=1S/C15H19NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-5,10H,1-3,6-9,11H2 1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropan-1-one 261.14 147354 89881 CHEMBL1606959 BXGC0044813 Eriocatisin A C22H32O5 BYVWPVXIWCZURJ-LKYQUMQOSA-N CC(=O)OC[C@]1(C)CCC[C@@]2([C@@H]1CC(=O)C13[C@H]2C[C@H](C[C@H]1O)C(=C)[C@H]3O)C InChI=1S/C22H32O5/c1-12-14-8-16-21(4)7-5-6-20(3,11-27-13(2)23)15(21)10-18(25)22(16,19(12)26)17(24)9-14/h14-17,19,24,26H,1,5-11H2,2-4H3/t14-,15-,16+,17-,19-,20+,21-,22?/m1/s1 376.22 53321795 CHEMBL1641886 BXGC0044814 3alpha-Acetoxymaoesin A C24H30O10 WSLLKHLHBNYZFR-UVAFYJSGSA-N OC[C@@]12[C@H]3C[C@H]([C@@]([C@H]1C(O)O[C@H]1[C@@H]2[C@@]2(C(=O)O3)C[C@@H](C1)C(=C)C2=O)(C)COC(=O)C)OC(=O)C InChI=1S/C24H30O10/c1-10-13-5-14-17-23(7-13,19(10)28)21(30)34-16-6-15(32-12(3)27)22(4,9-31-11(2)26)18(20(29)33-14)24(16,17)8-25/h13-18,20,25,29H,1,5-9H2,2-4H3/t13-,14-,15-,16-,17-,18-,20?,22-,23+,24+/m1/s1 478.18 53319173 CHEMBL1641892 BXGC0044815 Maoesin B C22H30O7 UDOQTYDWKGQXFY-FTOXJWSDSA-N CC(=O)OC[C@]1(C)CC[C@H]([C@@]23[C@@H]1[C@@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15-,16-,18-,19+,20-,21+,22+/m1/s1 406.2 53317748 CHEMBL1641893 BXGC0044816 Maoesin E C24H34O7 YLAQTEHVFWEICH-WPRZVXRGSA-N CC(=O)O[C@H]1[C@@H]2[C@@](C)(CC[C@@H]([C@@]2(C)[C@H]2[C@@]3(C1=O)C[C@H](C(=C)C3O)CC2)O)COC(=O)C InChI=1S/C24H34O7/c1-12-15-6-7-16-23(5)17(27)8-9-22(4,11-30-13(2)25)19(23)18(31-14(3)26)21(29)24(16,10-15)20(12)28/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16+,17+,18+,19-,20?,22+,23-,24+/m1/s1 434.23 53325782 CHEMBL1641894 BXGC0044817 Maoesin F C26H34O9 MSMFJFBUEIHNHZ-KBMFATIWSA-N O=C[C@@H]1[C@](C)(COC(=O)C)[C@H](CC[C@@]21COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3OC(=O)C)OC(=O)C InChI=1S/C26H34O9/c1-14-18-6-7-19-25(13-33-23(31)26(19,10-18)22(14)35-17(4)30)9-8-21(34-16(3)29)24(5,20(25)11-27)12-32-15(2)28/h11,18-22H,1,6-10,12-13H2,2-5H3/t18-,19+,20-,21+,22?,24+,25-,26+/m1/s1 490.22 53323114 CHEMBL1641895 BXGC0044818 Isopropyl idenekirenol C23H38O4 RFVIIASIYASSNN-JSVNGNBYSA-N OC[C@]1(C)C[C@@H](O)CC2(C1CCC1=C[C@@](CCC21)(C)C1COC(O1)(C)C)C InChI=1S/C23H38O4/c1-20(2)26-13-19(27-20)21(3)9-8-17-15(10-21)6-7-18-22(4,14-24)11-16(25)12-23(17,18)5/h10,16-19,24-25H,6-9,11-14H2,1-5H3/t16-,17?,18?,19?,21+,22+,23?/m1/s1 (1R,3S,7S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-ol 378.28 5318633 BXGC0044819 Sid4253497 C20H18N2O5.Na HPSUBMDJBRNXKK-BDQAORGHSA-M CC[C@](c1cc2c3nc4ccccc4cc3Cn2c(=O)c1CO)(C(=O)[O-])O.[Na+] InChI=1S/C20H18N2O5.Na/c1-2-20(27,19(25)26)14-8-16-17-12(9-22(16)18(24)13(14)10-23)7-11-5-3-4-6-15(11)21-17;/h3-8,23,27H,2,9-10H2,1H3,(H,25,26);/q;+1/p-1/t20-;/m0./s1 sodium;(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate 365.11 23705698 CHEMBL164269 BXGC0044820 n.a C21H34O8 QQVBYHXCQMSWGX-GYNVLBNLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@]2(C)C[C@H]2[C@H](C[C@H]3C)OC(=O)[C@H]2C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O8/c1-9-6-13-11(10(2)19(26)27-13)7-21(3)12(9)4-5-15(21)29-20-18(25)17(24)16(23)14(8-22)28-20/h9-18,20,22-25H,4-8H2,1-3H3/t9-,10+,11-,12+,13+,14-,15+,16-,17+,18-,20+,21+/m1/s1 414.23 53321860 CHEMBL1644097 BXGC0044821 n.a C15H20O4 SKXYOUKPVUIPFP-SLTBLMCHSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1C(=CC[C@]1(C)O)[C@@](C2)(C)O InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12-,14+,15+/m1/s1 264.14 50941632 CHEMBL1644099 BXGC0044822 Carabranolide C18H26O4 USWATMHRMOTLRP-XUNGLMTJSA-N CC(=O)O[C@H](CC[C@@H]1[C@@]2([C@@]1(C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C)C InChI=1S/C18H26O4/c1-10(21-12(3)19)6-7-15-17(4)8-13-11(2)16(20)22-14(13)9-18(15,17)5/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13+,14+,15-,17-,18+/m0/s1 306.18 53325864 CHEMBL1644100 BXGC0044823 Carabrol C16H24O3 FDFBRCKWUMZDTG-AYWPFRTFSA-N C[C@@H](CC[C@@H]1[C@@]2([C@@]1(C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C)O InChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3/t9-,11+,12+,13-,15-,16+/m0/s1 (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one 264.17 53323204 CHEMBL1644101 BXGC0044824 4Alpha,10Beta-Dihydroxy-5Alpha(H)-1,11(13)-Guaidien-8B,12-Olide C15H20O4 SKXYOUKPVUIPFP-SYZWTGEBSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1C(=CC[C@@]1(C)O)[C@@](C2)(C)O InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12-,14-,15+/m1/s1 (3aR,5S,8R,8aR,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,7,8a,9,9a-hexahydroazuleno[6,5-b]furan-2-one 264.14 53317933 CHEMBL1644104 BXGC0044825 carabrolactone A C15H22O5 CFCZKBUBOFFSDG-GQBBDEPQSA-N O=C1O[C@H]2[C@@H]([C@@H]1C)C[C@H]1O[C@]1(C)[C@H](C[C@@H]1[C@](C2)(C)O1)O InChI=1S/C15H22O5/c1-7-8-4-12-15(3,20-12)10(16)5-11-14(2,19-11)6-9(8)18-13(7)17/h7-12,16H,4-6H2,1-3H3/t7-,8+,9+,10-,11+,12+,14+,15+/m0/s1 282.15 53316630 CHEMBL1644110 BXGC0044826 methoxy(nitro)[?]one C17H10N2O4 DLZDROOSVPZQLL-UHFFFAOYSA-N COc1cc2C(=O)c3ccccc3c3c2c(c1N(=O)=O)ccn3 InChI=1S/C17H10N2O4/c1-23-13-8-12-14-11(16(13)19(21)22)6-7-18-15(14)9-4-2-3-5-10(9)17(12)20/h2-8H,1H3 306.06 50908785 CHEMBL1651049 BXGC0044827 amino(methoxy)[?]one C17H12N2O2 DVXISAIJCXZAQX-UHFFFAOYSA-N COc1cc2C(=O)c3ccccc3c3c2c(c1N)ccn3 InChI=1S/C17H12N2O2/c1-21-13-8-12-14-11(15(13)18)6-7-19-16(14)9-4-2-3-5-10(9)17(12)20/h2-8H,18H2,1H3 276.09 50901246 CHEMBL1651053 BXGC0044828 methoxy[?]one C17H13NO2 SMSXFIWLWPHHRL-UHFFFAOYSA-N COc1cc2CCN=C3c2c(c1)C(=O)c1c3cccc1 InChI=1S/C17H13NO2/c1-20-11-8-10-6-7-18-16-12-4-2-3-5-13(12)17(19)14(9-11)15(10)16/h2-5,8-9H,6-7H2,1H3 263.09 14364356 50358009 CHEMBL1651054 BXGC0044829 methoxy[?]one C17H11NO2 MTXYFFAYNUTIGA-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1 InChI=1S/C17H11NO2/c1-20-11-8-10-6-7-18-16-12-4-2-3-5-13(12)17(19)14(9-11)15(10)16/h2-9H,1H3 261.08 15634400 50358012 CHEMBL1651055 BXGC0044830 n.a C17H12N2O4 ZJEICCBPRLYBQU-UHFFFAOYSA-N COc1cc2CCN=C3c2c(c1N(=O)=O)C(=O)c1c3cccc1 InChI=1S/C17H12N2O4/c1-23-12-8-9-6-7-18-15-10-4-2-3-5-11(10)17(20)14(13(9)15)16(12)19(21)22/h2-5,8H,6-7H2,1H3 308.08 50901247 CHEMBL1651056 BXGC0044831 methoxy(nitro)[?]one C17H10N2O4 RQKZSECOVAPECY-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1N(=O)=O)C(=O)c1c3cccc1 InChI=1S/C17H10N2O4/c1-23-12-8-9-6-7-18-15-10-4-2-3-5-11(10)17(20)14(13(9)15)16(12)19(21)22/h2-8H,1H3 306.06 50901248 CHEMBL1651057 BXGC0044832 n.a C17H12N2O4 KBWOYCFFCIHYNB-UHFFFAOYSA-N COc1cc2C(=O)c3ccccc3C3=NCCc(c1N(=O)=O)c23 InChI=1S/C17H12N2O4/c1-23-13-8-12-14-11(16(13)19(21)22)6-7-18-15(14)9-4-2-3-5-10(9)17(12)20/h2-5,8H,6-7H2,1H3 308.08 50901249 CHEMBL1651058 BXGC0044833 n.a C28H34O4 LUSKWXDBHNQVEL-JXZITWAVSA-N C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC(=C1[C@@]2(C)CC[C@@]2(C1C(=O)C=C1C2=CC(=O)C(=C1C)O)C)C InChI=1S/C28H34O4/c1-14-9-22-26(4,13-21(14)31)12-15(2)23-24-19(29)10-17-16(3)25(32)20(30)11-18(17)27(24,5)7-8-28(22,23)6/h10-11,14,22,24,32H,7-9,12-13H2,1-6H3/t14-,22-,24?,26+,27+,28+/m1/s1 434.25 53323497 CHEMBL1651338 BXGC0044834 23-Nor-Blepharodol C29H40O5 YJMMRSBOXDGBDW-ZVHYNVNXSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C([C@]1(CC2)C)CC(=O)c1c3cc(O)c(c1)O)C)C InChI=1S/C29H40O5/c1-25-7-8-26(2,24(33)34-6)16-23(25)29(5)12-10-27(3)18-14-21(32)20(31)13-17(18)19(30)15-22(27)28(29,4)11-9-25/h13-14,22-23,31-32H,7-12,15-16H2,1-6H3/t22?,23-,25-,26-,27+,28-,29+/m1/s1 468.29 53320826 CHEMBL1651340 BXGC0044835 Dispermoquinone C30H40O5 CYWKOHDPZDOSBL-FWXLIWGPSA-N COC(=O)[C@]1(C)CC[C@]2(C(C1)[C@]1(C)CC[C@@]3(C([C@]1(CC2)C)C(=O)C=C1C3=CC(=O)C(=C1C)O)C)C InChI=1S/C30H40O5/c1-17-18-14-21(32)24-28(4,19(18)15-20(31)23(17)33)11-13-29(5)22-16-27(3,25(34)35-7)9-8-26(22,2)10-12-30(24,29)6/h14-15,22,24,33H,8-13,16H2,1-7H3/t22?,24?,26-,27-,28+,29+,30-/m1/s1 methyl (2R,4aS,6aR,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-7,11-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate 480.29 53320376 CHEMBL1651344 BXGC0044836 Macrocarpin A C30H38O7 VDKFCMZNYZMXRF-QYOTWRPRSA-N COC(=O)[C@@]1(C)C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1CC(=O)c1c2cc(O)c(c1C=O)O)C)C InChI=1S/C30H38O7/c1-26-7-9-29(4)20-12-18(32)23-16(15-31)24(35)19(33)11-17(23)27(20,2)8-10-30(29,5)21(26)13-28(3,22(34)14-26)25(36)37-6/h11,15,20-21,33,35H,7-10,12-14H2,1-6H3/t20?,21-,26+,27+,28+,29-,30+/m1/s1 methyl (2S,4aS,6aR,6aR,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,8-dioxo-4,5,6,6b,7,13,14,14b-octahydro-1H-picene-2-carboxylate 510.26 53322156 CHEMBL1651347 BXGC0044837 Blepharodol C30H40O6 IWTGNLXWDMHZOI-QYOTWRPRSA-N COC(=O)[C@@]1(C)C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1CC(=O)c1c2cc(O)c(c1C)O)C)C InChI=1S/C30H40O6/c1-16-23-17(12-19(32)24(16)34)27(3)9-11-30(6)21-14-28(4,25(35)36-7)22(33)15-26(21,2)8-10-29(30,5)20(27)13-18(23)31/h12,20-21,32,34H,8-11,13-15H2,1-7H3/t20?,21-,26+,27+,28+,29-,30+/m1/s1 496.28 53326085 CHEMBL1651348 BXGC0044838 Cornusalterin E C30H48O ZYAWSDGOPQRREN-VNYVIHJJSA-N CC(CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)C=CC(=O)C2(C)C)C)C)C InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h12,16-17,20-23,25H,9-11,13-15,18-19H2,1-8H3/t21-,22-,23-,25?,28+,29-,30+/m0/s1 (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 424.37 53325645 CHEMBL1668098 BXGC0044839 Cornusalterin F C30H48O SRZGQWOHBSWCAT-MHNWUIROSA-N CC(CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)C(=O)C=CC2(C)C)C)C)C InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23-12-13-25-27(4,5)17-16-26(31)30(25,8)24(23)15-19-28(22,29)6/h12,16-17,20-22,24-25H,9-11,13-15,18-19H2,1-8H3/t21-,22-,24-,25?,28-,29+,30+/m0/s1 (9S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-1-one 424.37 53323673 CHEMBL1668099 BXGC0044840 Cornusalterin G C31H50O2 UDSUNACNDRCFFJ-SMLRQZPUSA-N CO[C@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)C=C(C)C InChI=1S/C31H50O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26H,11-17,19H2,1-9H3/t21-,22-,23-,24-,26?,29+,30-,31+/m0/s1 (9R,10R,13S,14S,17S)-17-[(2S,4R)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 454.38 53317046 CHEMBL1668100 BXGC0044841 Cornusalterin H C31H50O2 UDSUNACNDRCFFJ-QIBYADRPSA-N CO[C@@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)C=C(C)C InChI=1S/C31H50O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26H,11-17,19H2,1-9H3/t21-,22+,23-,24-,26?,29+,30-,31+/m0/s1 (9R,10R,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 454.38 53324955 CHEMBL1668101 BXGC0044842 Cornusalterin I C31H48O2 WISSQECJGFKWLU-NBCACCRGSA-N CO[C@@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC=C1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)C=C(C)C InChI=1S/C31H48O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,13,18,21-23,26H,11-12,14-17,19H2,1-9H3/t21-,22+,23-,26?,29+,30-,31+/m0/s1 (10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 452.37 53317047 CHEMBL1668102 BXGC0044843 Cornusalterin J C31H52O2 CMYFKSGATOJENB-LRTLWCEFSA-N CO[C@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C=C(C)C InChI=1S/C31H52O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26-27,32H,11-17,19H2,1-9H3/t21-,22-,23-,24-,26?,27-,29+,30-,31+/m0/s1 (3S,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 456.4 53323674 CHEMBL1668103 BXGC0044844 Cornusalterin L C30H46O2 WAGHSYJXJAHWPX-DYRFBARISA-N CC(=C[C@H]1OC[C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21-,22+,23+,25?,28-,29+,30-/m1/s1 (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5S)-5-(2-methylprop-1-enyl)oxolan-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 438.35 53319674 CHEMBL1668105 BXGC0044845 Deoxyflindissone C30H46O2 WAGHSYJXJAHWPX-XZXIZOHXSA-N CC(=C[C@@H]1OC[C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21+,22+,23+,25?,28-,29+,30-/m1/s1 (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)oxolan-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 438.35 53326248 CHEMBL1668106 BXGC0044846 (-)-Leucophyllone C31H50O2 VUTMJNYAUWPTQA-ZLEOEWCPSA-N COC(/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)(C)C InChI=1S/C31H50O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,12,17,21-23,25H,11,13-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,25?,29+,30-,31+/m0/s1 (9R,10R,13S,14S,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 454.38 15241162 CHEMBL1668107 BXGC0044847 Macrophylline B C25H32N2O5 VWNYHBABHBBFQC-ISZZZUSESA-N CO/C=C(/[C@H]1C[C@@H]2N([C@H]([C@@H]1CC)CC(=O)C)CC[C@]12C(=Nc2c1cccc2)O)\C(=O)OC InChI=1S/C25H32N2O5/c1-5-16-17(18(14-31-3)23(29)32-4)13-22-25(10-11-27(22)21(16)12-15(2)28)19-8-6-7-9-20(19)26-24(25)30/h6-9,14,16-17,21-22H,5,10-13H2,1-4H3,(H,26,30)/b18-14-/t16-,17+,21+,22+,25+/m1/s1 440.23 53326135 CHEMBL1668785 BXGC0044848 n.a C29H48O4 APPPXTMUUWJGRZ-NNVISGGKSA-N C[C@@H]([C@@]12CC[C@@](O2)(C)[C@@H]2[C@H]3[C@H](O1)C[C@@H]1[C@@]4(C)CC[C@@H](C([C@@H]4CC[C@]1([C@]3(C)CC2)C)(C)C)O)O InChI=1S/C29H48O4/c1-17(30)29-15-14-28(7,33-29)18-8-12-27(6)23(18)19(32-29)16-21-25(4)11-10-22(31)24(2,3)20(25)9-13-26(21,27)5/h17-23,30-31H,8-16H2,1-7H3/t17-,18-,19+,20-,21+,22-,23-,25-,26+,27+,28-,29-/m0/s1 460.36 53324794 CHEMBL1669122 BXGC0044849 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-((R)-2-Hydroxy-6-Methoxy-6-Methylheptan-2-Yl)-4,4,8,10,14-Pentamethylhexadecahydro-1H-Cyclopenta[A]Phenanthrene-3,12-Diol C31H56O4 VKANVHXFBJQXLP-OWIQXKKRSA-N COC(CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)(C)C InChI=1S/C31H56O4/c1-26(2,35-9)14-10-15-31(8,34)20-11-17-30(7)25(20)21(32)19-23-28(5)16-13-24(33)27(3,4)22(28)12-18-29(23,30)6/h20-25,32-34H,10-19H2,1-9H3/t20-,21+,22-,23+,24-,25-,28-,29+,30+,31+/m0/s1 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 492.42 53318176 CHEMBL1669125 BXGC0044850 Cornusalterin A C31H52O2 XQBDRFMUTUDWCI-SXQODDTDSA-N COC(/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)(C)C InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,12,17,21-23,25-26,32H,11,13-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,25?,26-,29+,30-,31+/m0/s1 (3S,9R,10R,13S,14S,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 456.4 53319543 CHEMBL1669589 BXGC0044851 Cornusalterin D C30H46O SPMYJZJNYRWSFW-ICRZDDGFSA-N CC(=C)/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C30H46O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h9-10,12,21-23,25H,1,11,13-19H2,2-8H3/b10-9+/t21-,22-,23-,25?,28+,29-,30+/m0/s1 (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 422.35 53318193 CHEMBL1669592 BXGC0044852 Aristolatam Iiia C16H11NO4 XHBZREOTULTNLQ-UHFFFAOYSA-N O=C1NC2=Cc3c(C4=C5C(=CC1C24)OCO5)cc(cc3)O InChI=1S/C16H11NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,10,13,18H,6H2,(H,17,19) 281.07 53317064 CHEMBL1684822 BXGC0044853 n.a C20H24O6 VOBMPBLQBUANQN-XLNTUCKNSA-N COc1ccc(cc1)[C@@H]1[C@H](O)CO[C@@H]1[C@@H](c1ccc(c(c1)OC)OC)O InChI=1S/C20H24O6/c1-23-14-7-4-12(5-8-14)18-15(21)11-26-20(18)19(22)13-6-9-16(24-2)17(10-13)25-3/h4-10,15,18-22H,11H2,1-3H3/t15-,18-,19-,20+/m1/s1 360.16 51040474 CHEMBL1689212 BXGC0044854 n.a C40H38F6O10 SKICFPNTUBLCSB-IKWKEGAXSA-N COc1ccc(cc1)[C@@H]1[C@@H](CO[C@@H]1[C@@H](c1ccc(c(c1)OC)OC)OC(=O)[C@@](C(F)(F)F)(c1ccccc1)OC)OC(=O)[C@](c1ccccc1)(C(F)(F)F)OC InChI=1S/C40H38F6O10/c1-49-28-19-16-24(17-20-28)32-31(55-35(47)37(52-4,39(41,42)43)26-12-8-6-9-13-26)23-54-34(32)33(25-18-21-29(50-2)30(22-25)51-3)56-36(48)38(53-5,40(44,45)46)27-14-10-7-11-15-27/h6-22,31-34H,23H2,1-5H3/t31-,32-,33-,34+,37-,38-/m1/s1 792.24 51040685 CHEMBL1689213 BXGC0044855 n.a C40H38F6O10 SKICFPNTUBLCSB-MYMHJHFMSA-N COc1ccc(cc1)[C@@H]1[C@@H](CO[C@@H]1[C@@H](c1ccc(c(c1)OC)OC)OC(=O)[C@](C(F)(F)F)(c1ccccc1)OC)OC(=O)[C@@](c1ccccc1)(C(F)(F)F)OC InChI=1S/C40H38F6O10/c1-49-28-19-16-24(17-20-28)32-31(55-35(47)37(52-4,39(41,42)43)26-12-8-6-9-13-26)23-54-34(32)33(25-18-21-29(50-2)30(22-25)51-3)56-36(48)38(53-5,40(44,45)46)27-14-10-7-11-15-27/h6-22,31-34H,23H2,1-5H3/t31-,32-,33-,34+,37+,38+/m1/s1 792.24 51040686 CHEMBL1689214 BXGC0044856 Cambridge id 5785627 C14H17NO3.ClH GUAGHEHHFOGEPB-UHFFFAOYSA-N O=C(c1ccc2c(c1)OCO2)CN1CCCCC1.Cl InChI=1S/C14H17NO3.ClH/c16-12(9-15-6-2-1-3-7-15)11-4-5-13-14(8-11)18-10-17-13;/h4-5,8H,1-3,6-7,9-10H2;1H 247.12 16682281 CHEMBL1712955 BXGC0044857 Sp-600125 C14H8N2O KRIUNPBAQZGFQA-UHFFFAOYSA-N Oc1c2ccccc2c2c3c1cccc3N=N2 InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,17H 220.06 50024294 CHEMBL1725279 BXGC0044858 3a,11a-dihydroxy-4''''-imino-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)spiro[perhydrocyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2''''-(tetrahydro[1,3]thiazolane)]-13a-carbaldehyde C31H42N2O8S JHKLDCGHXADNGS-DJHKYUSNSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC(=N)N1)C InChI=1S/C31H42N2O8S/c1-16-11-30(33-24(32)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-34)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H2,32,33)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,2 602.27 44387914 50161249 CHEMBL175806 BXGC0044859 (-)-Threo-4,9,4',9'-Tetrahydroxy-3,7,3',5'-Tetramethoxy-8-O-8'-Neolignan C23H32O8 RYIRLFCMHRNKFU-UHFFFAOYSA-N OCC(OC(C(c1ccc(c(c1)OC)O)OC)CC)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C23H32O8/c1-6-18(23(30-5)15-7-8-17(25)19(12-15)27-2)31-16(13-24)9-14-10-20(28-3)22(26)21(11-14)29-4/h7-8,10-12,16,18,23-26H,6,9,13H2,1-5H3 4-[3-hydroxy-2-[1-(4-hydroxy-3-methoxyphenyl)-1-methoxybutan-2-yl]oxypropyl]-2,6-dimethoxyphenol 436.21 54581322 CHEMBL1761708 BXGC0044860 (-)-Threo-4,9,4',9'-Tetrahydroxy-3,5,7,3'-Tetramethoxy-8-O-8'-Neolignan C23H32O8 IXDWWAKFBJRMEW-UHFFFAOYSA-N OCC(OC(C(c1cc(OC)c(c(c1)OC)O)OC)CC)Cc1ccc(c(c1)OC)O InChI=1S/C23H32O8/c1-6-18(23(30-5)15-11-20(28-3)22(26)21(12-15)29-4)31-16(13-24)9-14-7-8-17(25)19(10-14)27-2/h7-8,10-12,16,18,23-26H,6,9,13H2,1-5H3 4-[2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-1-methoxybutyl]-2,6-dimethoxyphenol 436.21 54582333 CHEMBL1761709 BXGC0044861 Hedyotol C C31H36O11 DVTIDVKFFJRCAB-PEVOTWPUSA-N COc1cc(cc(c1O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3/t19-,20-,27+,28-,29+,30+/m0/s1 (1S,2R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol 584.23 21636185 CHEMBL1761717 BXGC0044862 Hedyotisol B C42H50O16 LSWNERGQFCAXLI-UHFFFAOYSA-N OCC(C(c1ccc(c(c1)OC)O)O)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O)CO InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3 810.31 15628159 CHEMBL1761832 BXGC0044863 n.a C32H50O8 MROCGOLKYILTRS-AYYQWHTISA-N CCC(C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C[C@@](C)(CC2)[C@H]([C@H]1COC(=O)C1)C)(C)[C@@H](O)C[C@H]3OC(=O)C)C)C InChI=1S/C32H50O8/c1-9-17(2)28(36)40-27-25-26-31(7,16-38-25)23(39-19(4)33)13-22(34)32(26,8)21-10-11-29(5,15-30(21,27)6)18(3)20-12-24(35)37-14-20/h17-18,20-23,25-27,34H,9-16H2,1-8H3/t17?,18-,20+,21-,22-,23+,25+,26-,27+,29+,30-,31+,32-/m0/s1 562.35 54580355 CHEMBL1774405 BXGC0044864 VEPAOL C37H52O15 ZMBSZFLUIUMZOK-WOPACFSYSA-N CO[C@H]1C[C@@H]2[C@@](C1)(O)C1CC(O2)[C@@]2([C@@]1(C)O2)[C@]1(C)[C@H](O)[C@@H]2OC[C@]3([C@H]2[C@@]2([C@H]1[C@H](OC2)C(=O)OC)[C@@H](OC(=O)C(CC)C)C[C@H]3OC(=O)C)C(=O)OC InChI=1S/C37H52O15/c1-9-16(2)29(40)51-20-12-21(49-17(3)38)35(31(42)46-8)15-47-24-27(35)34(20)14-48-25(30(41)45-7)26(34)32(4,28(24)39)37-23-11-19(33(37,5)52-37)36(43)13-18(44-6)10-22(36)50-23/h16,18-28,39,43H,9-15H2,1-8H3/t16?,18-,19?,20-,21+,22+,23?,24+,2 736.33 54583360 CHEMBL1774408 BXGC0044865 23-Epivepaol C37H52O15 ZMBSZFLUIUMZOK-GYBMRARMSA-N CO[C@@H]1C[C@@H]2[C@@](C1)(O)C1CC(O2)[C@@]2([C@@]1(C)O2)[C@]1(C)[C@H](O)[C@@H]2OC[C@]3([C@H]2[C@@]2([C@H]1[C@H](OC2)C(=O)OC)[C@@H](OC(=O)C(CC)C)C[C@H]3OC(=O)C)C(=O)OC InChI=1S/C37H52O15/c1-9-16(2)29(40)51-20-12-21(49-17(3)38)35(31(42)46-8)15-47-24-27(35)34(20)14-48-25(30(41)45-7)26(34)32(4,28(24)39)37-23-11-19(33(37,5)52-37)36(43)13-18(44-6)10-22(36)50-23/h16,18-28,39,43H,9-15H2,1-8H3/t16?,18-,19?,20+,21-,22-,23?,24-,2 736.33 54581351 CHEMBL1774409 BXGC0044866 n.a C35H46O16 ZHEQVVAETFPOND-PDPSVSLISA-N CCC(C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@]1([C@@H]([C@@H]3OC2)O[C@H]2[C@]1(O)[C@@H]1O[C@H]3[C@](C2C1)(O)C=CO3)C)(OC)C(=O)OC)C(=O)OC)C InChI=1S/C35H46O16/c1-8-15(2)25(37)49-18-12-19(48-16(3)36)32(27(38)42-5)13-46-21-22(32)31(18)14-47-35(44-7,28(39)43-6)26(31)30(4)24(21)51-23-17-11-20(34(23,30)41)50-29-33(17,40)9-10-45-29/h9-10,15,17-24,26,29,40-41H,8,11-14H2,1-7H3/t15?,17?,18-,19+,20+,21 722.28 54586223 CHEMBL1774410 BXGC0044867 6-Acetylnimbandiol C27H32O8 WMLLQNMCBDBSNU-YWHYXYIKSA-N COC(=O)[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)O)OC(=O)C InChI=1S/C27H32O8/c1-13-16(15-8-10-33-12-15)11-17-19(13)27(5)22(24(30)32-6)26(4)18(29)7-9-25(3,31)21(26)20(23(27)35-17)34-14(2)28/h7-10,12,16-17,20-23,31H,11H2,1-6H3/t16-,17-,20-,21+,22-,23-,25-,26+,27+/m1/s1 484.21 54585273 CHEMBL1774411 BXGC0044868 3-Deacetylsalannin C32H42O8 MJNRBOGIPLCVIM-JLDAJYGSSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C\C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)O InChI=1S/C32H42O8/c1-8-16(2)29(35)40-23-13-22(33)30(4)15-38-26-27(30)31(23,5)21(12-24(34)36-7)32(6)25-17(3)19(18-9-10-37-14-18)11-20(25)39-28(26)32/h8-10,14,19-23,26-28,33H,11-13,15H2,1-7H3/b16-8-/t19-,20-,21-,22-,23+,26-,27+,28-,30-,31+,32-/m1/s1 554.29 54583361 CHEMBL1774413 BXGC0044869 n.a C30H40O9 LGQIDAUSKKGKHE-ZKODPHERSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C\C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)C(=O)C[C@H]1O2)OC3)C)OC(=O)C InChI=1S/C30H40O9/c1-9-14(2)27(34)39-21-12-20(37-16(4)31)28(5)13-36-24-25(28)29(21,6)19(11-22(33)35-8)30(7)23-15(3)17(32)10-18(23)38-26(24)30/h9,18-21,24-26H,10-13H2,1-8H3/b14-9-/t18-,19-,20-,21+,24-,25+,26-,28-,29+,30-/m1/s1 544.27 54581352 CHEMBL1774414 BXGC0044870 n.a C25H32O9 PVPDIJGSCANSAG-YDUAIELLSA-N OC[C@@H]1O[C@H](O[C@H](CC(=O)CCc2ccc(cc2)O)CCc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H32O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,20-28,30-32H,5-6,11-14H2/t20-,21-,22-,23+,24-,25-/m0/s1 476.2 54583463 CHEMBL1774721 BXGC0044871 bisnicalaterine D C39H46N4O2 ILPBHDHHAZOYPC-RBBMVLDQSA-O OCC[C@H]1C[C@@H]2c3[nH]c4c(c3CC[N@@+]2(C/C/1=C/C)C)c(c(cc4)O)C1=C[C@@]2(CC)CCCN3[C@H]2c2n1c1ccccc1c2CC3 InChI=1S/C39H46N4O2/c1-4-24-23-43(3)19-14-28-34-29(40-36(28)32(43)21-25(24)15-20-44)11-12-33(45)35(34)31-22-39(5-2)16-8-17-41-18-13-27-26-9-6-7-10-30(26)42(31)37(27)38(39)41/h4,6-7,9-12,22,25,32,38,40,44H,5,8,13-21,23H2,1-3H3/p+1/b24-4-/t25-,32+,38-,39+,4 603.37 54583796 CHEMBL1778842 BXGC0044872 Nicalaterine A C19H18N2O XHUIUBANZNHJEL-UHFFFAOYSA-O OCCc1cc2n(cc1CC)ccc1=c3c(=[NH+]c21)cccc3 InChI=1S/C19H18N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-7,9,11-12,22H,2,8,10H2,1H3/p+1 2-(3-ethyl-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)ethanol 291.15 54580815 CHEMBL1778843 BXGC0044873 Tetramethyl[?]pentol C15H26O6 LDAGLRMFEPHMGM-YEGDOFSDSA-N O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1O)(C)[C@@H](O)CC[C@]3(C)O)OC2(C)C InChI=1S/C15H26O6/c1-12(2)8-9(17)11(19)14(4)7(16)5-6-13(3,20)15(14,21-12)10(8)18/h7-11,16-20H,5-6H2,1-4H3/t7-,8+,9-,10+,11-,13-,14-,15-/m0/s1 302.17 56666984 CHEMBL1796001 BXGC0044874 n.a C31H36O8 QKDYZNYTHOUXAF-QPPAZNIQSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C InChI=1S/C31H36O8/c1-18-16-17-22(36-19(2)32)30(5)26(38-28(35)21-14-10-7-11-15-21)24(33)23-25(31(18,30)39-29(23,3)4)37-27(34)20-12-8-6-9-13-20/h6-15,18,22-26,33H,16-17H2,1-5H3/t18-,22+,23-,24+,25-,26+,30+,31-/m1/s1 536.24 56670427 CHEMBL1796002 BXGC0044875 n.a C33H40O11 PZCBUPIKKHOZKK-VJPNSGOYSA-N CC(=O)O[C@H]1CC[C@]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)O)O)[C@H]([C@H]3O)C(O2)(C)C)(C)O InChI=1S/C33H40O11/c1-18(34)41-21-16-17-31(4,40)33-26(37)22(30(2,3)44-33)25(42-29(39)24(36)23(35)19-12-8-6-9-13-19)27(32(21,33)5)43-28(38)20-14-10-7-11-15-20/h6-15,21-27,35-37,40H,16-17H2,1-5H3/t21-,22+,23-,24+,25-,26+,27-,31-,32-,33-/m0/s1 612.26 56670428 CHEMBL1796007 BXGC0044876 (Triacetoxy-hydroxy-tetramethyl-[?]yl) acetate C23H34O10 XFGATWSZJCRYIZ-FLWKJDGESA-N CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)C)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C InChI=1S/C23H34O10/c1-11(24)29-15-9-10-21(7,28)23-18(31-13(3)26)16(20(5,6)33-23)17(30-12(2)25)19(22(15,23)8)32-14(4)27/h15-19,28H,9-10H2,1-8H3/t15-,16+,17-,18+,19-,21-,22-,23-/m0/s1 470.22 56660075 CHEMBL1796009 BXGC0044877 (diacetoxy-dihydroxy-tetramethyl-[?]yl) acetate C21H32O9 AABFKSBKMOPMPR-HTFIHRAASA-N CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1O)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C InChI=1S/C21H32O9/c1-10(22)27-13-8-9-19(6,26)21-17(29-12(3)24)14(18(4,5)30-21)15(28-11(2)23)16(25)20(13,21)7/h13-17,25-26H,8-9H2,1-7H3/t13-,14+,15-,16-,17+,19-,20-,21-/m0/s1 428.2 56673912 CHEMBL1796010 BXGC0044878 (Acetoxy-trihydroxy-tetramethyl-[?]yl) acetate C19H30O8 HTKODPPFQUGBMU-GQJRUFTLSA-N CC(=O)O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1O)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C InChI=1S/C19H30O8/c1-9(20)25-11-7-8-17(5,24)19-14(22)12(16(3,4)27-19)13(26-10(2)21)15(23)18(11,19)6/h11-15,22-24H,7-8H2,1-6H3/t11-,12+,13-,14+,15-,17-,18-,19-/m0/s1 386.19 56673913 CHEMBL1796011 BXGC0044879 [Acetoxy-hydroxy-tetramethyl-[(Z)-3-phenylprop-2-enoyl]oxy-[?]yl] benzoate C33H38O8 FXJPPIJUTVUQRL-XDVWIUBESA-N O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C)/C=C\c1ccccc1 InChI=1S/C33H38O8/c1-20-16-18-24(38-21(2)34)32(5)29(40-30(37)23-14-10-7-11-15-23)27(26-28(36)33(20,32)41-31(26,3)4)39-25(35)19-17-22-12-8-6-9-13-22/h6-15,17,19-20,24,26-29,36H,16,18H2,1-5H3/b19-17-/t20-,24+,26-,27+,28-,29+,32+,33-/m1/s1 562.26 44598261 CHEMBL1796135 BXGC0044880 (Acetoxy-hydroxy-tetramethyl-[?]yl) (E)-3-phenylprop-2-enoate C26H34O6 OQECEDMGMJXABR-HWHZAUSRSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C[C@H]([C@H]3O)C(O2)(C)C)C InChI=1S/C26H34O6/c1-16-11-13-20(30-17(2)27)25(5)21(15-19-23(29)26(16,25)32-24(19,3)4)31-22(28)14-12-18-9-7-6-8-10-18/h6-10,12,14,16,19-21,23,29H,11,13,15H2,1-5H3/b14-12+/t16-,19-,20+,21+,23-,25+,26-/m1/s1 442.24 44598262 CHEMBL1796140 BXGC0044881 [Acetoxy-trihydroxy-tetramethyl-[(E)-3-phenylprop-2-enoyl]oxy-[?]yl] benzoate C33H38O10 XZOJCOGTVAZOMJ-DQFAEUCBSA-N O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)C)[C@H](C[C@]3(C)O)O)OC2(C)C)/C=C/c1ccccc1 InChI=1S/C33H38O10/c1-19(34)40-27-22(35)18-31(4,39)33-26(37)24(30(2,3)43-33)25(41-23(36)17-16-20-12-8-6-9-13-20)28(32(27,33)5)42-29(38)21-14-10-7-11-15-21/h6-17,22,24-28,35,37,39H,18H2,1-5H3/b17-16+/t22-,24+,25-,26+,27-,28-,31-,32-,33-/m0/s1 594.25 44598154 CHEMBL1796141 BXGC0044882 isoadenolin A C22H30O7 RJFSBZATPUTEOM-WJCODXMCSA-N CC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@]32[C@@H]2O[C@@]1(O)[C@@]14[C@H]3[C@@H](O)C[C@H]([C@@H]4O2)C(=C)[C@H]1O InChI=1S/C22H30O7/c1-9-11-8-12(24)13-20-7-5-6-19(3,4)14(20)17(27-10(2)23)22(26)21(13,15(9)25)16(11)28-18(20)29-22/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12-,13-,14+,15+,16-,17-,18-,20-,21-,22+/m0/s1 406.2 56680017 CHEMBL1802166 BXGC0044883 isoadenolin D C22H34O8 PJMGRTQORMIETN-QVGZGZCOSA-N COC[C@H]1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)O[C@@H]([C@]23CCCC([C@H]2[C@@H]1O)(C)C)OC)O InChI=1S/C22H34O8/c1-19(2)6-5-7-20-13-12(23)8-10-11(9-28-3)16(25)21(13,15(10)24)22(27,17(26)14(19)20)30-18(20)29-4/h10-15,17-18,23-24,26-27H,5-9H2,1-4H3/t10-,11-,12-,13-,14+,15+,17-,18-,20-,21+,22+/m0/s1 426.23 56683362 CHEMBL1802169 BXGC0044884 isoadenolin E C21H32O7 MQFOWMSWYZXMPL-OZJHOVKHSA-N CO[C@H]1O[C@]2(O)[C@H]([C@H]3[C@]1(CCCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](C[C@@H]1O)C(=C)[C@H]3O)O InChI=1S/C21H32O7/c1-9-10-8-11(22)12-19-7-5-6-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(12,14(9)23)15(10)24/h10-17,22-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,14+,15+,16-,17-,19-,20-,21+/m0/s1 396.21 56673381 CHEMBL1802170 BXGC0044885 Isoadenolin F C23H34O8 LFLIJTKINZDKGG-OZSUYHPESA-N CO[C@H]1O[C@]2(O)[C@H]([C@H]3[C@]1(CCCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](C[C@@H]1O)C(=C)[C@H]3O)OC(=O)C InChI=1S/C23H34O8/c1-10-12-9-13(25)14-21-8-6-7-20(3,4)15(21)18(30-11(2)24)23(28,31-19(21)29-5)22(14,16(10)26)17(12)27/h12-19,25-28H,1,6-9H2,2-5H3/t12-,13-,14-,15+,16+,17+,18-,19-,21-,22-,23+/m0/s1 438.23 56673382 CHEMBL1802171 BXGC0044886 Isoadenolin G C23H34O8 ZXTOBFVGAFEONZ-OZSUYHPESA-N CO[C@H]1O[C@]2(O)[C@H]([C@H]3[C@]1(CCCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](C[C@@H]1OC(=O)C)C(=C)[C@H]3O)O InChI=1S/C23H34O8/c1-10-12-9-13(30-11(2)24)14-21-8-6-7-20(3,4)15(21)18(27)23(28,31-19(21)29-5)22(14,16(10)25)17(12)26/h12-19,25-28H,1,6-9H2,2-5H3/t12-,13-,14-,15+,16+,17+,18-,19-,21-,22-,23+/m0/s1 438.23 56676700 CHEMBL1802172 BXGC0044887 isoadenolin L C22H28O8 CVWJZPKLOUHZPX-DFJOVZLGSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31C(=O)O[C@]([C@H]2O)([C@]12C3=CC[C@H]([C@H]1O)C(=C)[C@H]2O)O)(C)C InChI=1S/C22H28O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h6,11,13-17,24-26,28H,1,5,7-8H2,2-4H3/t11-,13-,14+,15+,16+,17-,20-,21-,22+/m0/s1 420.18 56683364 CHEMBL1802176 BXGC0044888 Lasiokaurinin C23H34O8 LKQZANFJJKHPQL-RJGQTVETSA-N COC[C@@H]1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)OC[C@@]23[C@H](CCC([C@H]2[C@@H]1O)(C)C)OC(=O)C InChI=1S/C23H34O8/c1-11(24)31-15-7-8-20(2,3)16-19(27)23(28)22-14(21(15,16)10-30-23)6-5-12(17(22)25)13(9-29-4)18(22)26/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13+,14-,15-,16+,17+,19-,21+,22+,23+/m0/s1 438.23 56673384 CHEMBL1802179 BXGC0044889 xyloccensin E C35H42O15 HBXWLQXJFYLQHO-OPSRHREQSA-N COCC(=O)O[C@@H]1[C@]2(C)[C@]34CC[C@@]5([C@H]([C@@]64O[C@@](O3)(O[C@@]32C[C@@]1(C)[C@@H]([C@@]3([C@@H]6OC(=O)C)OC(=O)C)OC(=O)C)C)CC(=O)O[C@H]5c1ccoc1)C InChI=1S/C35H42O15/c1-17(36)43-26-29(5)16-33-30(6,25(29)46-23(40)15-41-8)32-11-10-28(4)21(13-22(39)45-24(28)20-9-12-42-14-20)34(32,50-31(7,48-32)49-33)27(44-18(2)37)35(26,33)47-19(3)38/h9,12,14,21,24-27H,10-11,13,15-16H2,1-8H3/t21-,24+,25+,26+,27-,28-,29- 702.25 56680327 CHEMBL1808138 BXGC0044890 Thaimoluccensin B C29H36O10 YAHGGOMMTCUKNA-FDWGUHTBSA-N COC(=O)C[C@H]1[C@]2(C)CO[C@]3([C@]1(C)[C@H]1CC[C@@]4([C@H](C1=C[C@]3([C@H]2OC(=O)C)O)CC(=O)O[C@H]4c1ccoc1)C)O InChI=1S/C29H36O10/c1-15(30)38-24-26(3)14-37-29(34)27(4,20(26)11-21(31)35-5)18-6-8-25(2)19(17(18)12-28(24,29)33)10-22(32)39-23(25)16-7-9-36-13-16/h7,9,12-13,18-20,23-24,33-34H,6,8,10-11,14H2,1-5H3/t18-,19-,20-,23-,24-,25+,26-,27+,28+,29-/m0/s1 544.23 56680328 CHEMBL1808139 BXGC0044891 Xanthokeistal A C24H28O6 ADTPLEJVNULKHA-BJRVJWNUSA-N COC(CC/C(=C/Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/C)OC InChI=1S/C24H28O6/c1-16(5-15-23(29-2)30-3)4-11-19-22(27)14-12-20(24(19)28)21(26)13-8-17-6-9-18(25)10-7-17/h4,6-10,12-14,23,25,27-28H,5,11,15H2,1-3H3/b13-8+,16-4+ (E)-1-[3-[(E)-6,6-dimethoxy-3-methylhex-2-enyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 412.19 56666829 50352808 CHEMBL1823413 BXGC0044892 (3R,5S)-1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Heptane-3,5-Diol C20H26O5 BFNDWBVORMUOIA-ZWKOTPCHSA-N COc1cc(CC[C@H](C[C@H](CCc2ccc(cc2)O)O)O)ccc1O InChI=1S/C20H26O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,17-18,21-24H,4-5,9-10,13H2,1H3/t17-,18+/m0/s1 (3R,5S)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptane-3,5-diol 346.18 53387511 CHEMBL1824568 BXGC0044893 5-[(3R,5S)-3,5-Dihydroxy-7-(4-Hydroxyphenyl)Heptyl]-3-Methoxybenzene-1,2-Diol C20H26O6 SCVDDDBKWRBFKH-DLBZAZTESA-N COc1cc(CC[C@H](C[C@H](CCc2ccc(cc2)O)O)O)cc(c1O)O InChI=1S/C20H26O6/c1-26-19-11-14(10-18(24)20(19)25)5-9-17(23)12-16(22)8-4-13-2-6-15(21)7-3-13/h2-3,6-7,10-11,16-17,21-25H,4-5,8-9,12H2,1H3/t16-,17+/m0/s1 5-[(3R,5S)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]-3-methoxybenzene-1,2-diol 362.17 53387512 CHEMBL1824569 BXGC0044894 (3S,5S)-3-Acetoxy-5-Hydroxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane C21H26O6 WFGFERPBWVNUAJ-OALUTQOASA-N O[C@H](C[C@@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(cc1)O InChI=1S/C21H26O6/c1-14(22)27-19(10-5-16-6-11-20(25)21(26)12-16)13-18(24)9-4-15-2-7-17(23)8-3-15/h2-3,6-8,11-12,18-19,23-26H,4-5,9-10,13H2,1H3/t18-,19-/m0/s1 [(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl] acetate 374.17 54577124 CHEMBL1824576 BXGC0044895 (3R,5R)-3-Acetoxy-5-Hydroxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane C21H26O6 WFGFERPBWVNUAJ-RTBURBONSA-N O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(cc1)O InChI=1S/C21H26O6/c1-14(22)27-19(10-5-16-6-11-20(25)21(26)12-16)13-18(24)9-4-15-2-7-17(23)8-3-15/h2-3,6-8,11-12,18-19,23-26H,4-5,9-10,13H2,1H3/t18-,19-/m1/s1 [(3R,5R)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl] acetate 374.17 54577123 CHEMBL1824577 BXGC0044896 24,25-Epoxytirucall-7-en-3,23-dione C30H46O3 LLEVBDQGRCWBIO-QUWLECNASA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC(=O)[C@@H]1OC1(C)C InChI=1S/C30H46O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,23,25H,10-17H2,1-8H3/t18-,19-,20-,23-,25-,28+,29-,30+/m0/s1 (5R,9R,10R,13S,14S,17S)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 454.34 56680384 CHEMBL1835386 BXGC0044897 n.a C26H38O3 BWKLKUMHNBYPDA-OGDHKUTASA-N O=C1OCC(C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C26H38O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,16-18,20H,7-15H2,1-5H3/t16?,17-,18-,20-,24+,25-,26+/m0/s1 398.28 12992564 CHEMBL1835430 BXGC0044898 n.a C26H40O3 JUXMUKOXQMUUKD-GUWAIDGQSA-N O=C1OCC(C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C InChI=1S/C26H40O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,16-18,20-21,27H,7-15H2,1-5H3/t16?,17-,18-,20-,21+,24+,25-,26+/m0/s1 400.3 12992565 CHEMBL1835431 BXGC0044899 Lespebuergine G4 C26H30O4 RBWZJDQLHCNCDG-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)OCC1C2Oc2c1cc(c(c2CC=C(C)C)O)C)C InChI=1S/C26H30O4/c1-14(2)6-8-17-11-20-23(12-22(17)27)29-13-21-19-10-16(5)24(28)18(9-7-15(3)4)25(19)30-26(20)21/h6-7,10-12,21,26-28H,8-9,13H2,1-5H3 8-methyl-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 406.21 56657670 50355213 CHEMBL1835792 BXGC0044900 fosthiazate C9H18NO3PS2 DUFVKSUJRWYZQP-UHFFFAOYSA-N CCOP(=O)(N1CCSC1=O)SC(CC)C InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 283.05 91758 CHEMBL1905657 BXGC0044901 n.a C22H28O6 QZBRVSFQZQNRIB-BUNWUOFNSA-N C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7-14,21,23H,1-6H3/b8-7+/t14-,21+/m1/s1 388.19 57393621 CHEMBL1928008 BXGC0044902 Rutarin C21H26O9 UGEGARJXBCPKLR-VARNQONFSA-N CC[C@H]1O[C@@H](Oc2c3O[C@H](Cc3cc3c2oc(=O)cc3)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O9/c1-4-11-14(23)15(24)16(25)20(27-11)30-19-17-9(5-6-13(22)29-17)7-10-8-12(21(2,3)26)28-18(10)19/h5-7,11-12,14-16,20,23-26H,4,8H2,1-3H3/t11-,12-,14-,15+,16-,20+/m1/s1 422.16 57398888 CHEMBL1928408 BXGC0044903 Withalongolide C C28H38O8 WDCJNXFCMQFKHJ-VAPFTTHESA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(CO)C(=O)C=C[C@@H]3O)O2)C InChI=1S/C28H38O8/c1-13-8-20(35-25(34)16(13)11-29)14(2)17-4-5-18-15-9-23-28(36-23)22(33)7-6-21(32)27(28,12-30)24(15)19(31)10-26(17,18)3/h6-7,14-15,17-20,22-24,29-31,33H,4-5,8-12H2,1-3H3/t14-,15-,17+,18-,19-,20+,22-,23+,24+,26+,27+,28+/m0/s1 502.26 56649372 CHEMBL1934455 BXGC0044904 N-Methyl huperzine B C17H22N2O IQQMMSOXSDUNNH-UHFFFAOYSA-N CC1=CC2C3(C1)N(C)CCCC2Cc1c3nc(O)cc1 InChI=1S/C17H22N2O/c1-11-8-14-12-4-3-7-19(2)17(14,10-11)16-13(9-12)5-6-15(20)18-16/h5-6,8,12,14H,3-4,7,9-10H2,1-2H3,(H,18,20) 270.17 6325665 BXGC0044905 n.a C15H22O9 VZSGMNVXQXYFPI-TVKJYDDYSA-N OC[C@H]1O[C@@H](OCc2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c1-21-8-3-7(4-9(22-2)11(8)17)6-23-15-14(20)13(19)12(18)10(5-16)24-15/h3-4,10,12-20H,5-6H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1 346.13 57395395 CHEMBL1939390 BXGC0044906 TERCATAIN C34H28O21 RHYYKHORHGKJES-FEUHLQPKSA-N O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OCc1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H28O21/c35-13-1-9(2-14(36)22(13)41)31(48)54-29-19-8-52-33(50)12-6-18(40)25(44)27(46)21(12)20-11(5-17(39)24(43)26(20)45)7-51-30(29)28(47)34(53-19)55-32(49)10-3-15(37)23(42)16(38)4-10/h1-6,19,28-30,34-47H,7-8H2/t19-,28-,29-,30-,34+/m1/s1 772.11 57395396 CHEMBL1939393 BXGC0044907 Excoecariphenol C C37H30O24 RNKJGSMNSLDUDI-LCESYWSQSA-N COC(=O)Cc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C37H30O24/c1-56-20(43)7-10-11(4-16(40)25(46)23(10)44)35(54)60-32-31-28(49)19(58-37(32)61-33(52)9-2-14(38)24(45)15(39)3-9)8-57-34(53)12-5-17(41)26(47)29(50)21(12)22-13(36(55)59-31)6-18(42)27(48)30(22)51/h2-6,19,28,31-32,37-42,44-51H,7-8H2,1H3/t19- 858.11 57398924 CHEMBL1939396 BXGC0044908 Oxyphyllanene F C15H22O3 FPOORCYPPCUIJT-GICMACPYSA-N OCC(C1=CC2=C(C)C(=O)CC[C@]2(CC1)C)(O)C InChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h8,16,18H,4-7,9H2,1-3H3/t14-,15?/m1/s1 250.16 57393408 CHEMBL1949799 BXGC0044909 n.a C15H24O3 PCAGALHLORFJSI-IFVPNFOKSA-N OCC([C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)C1)C)(O)C InChI=1S/C15H24O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h11,16,18H,4-9H2,1-3H3/t11-,14+,15?/m1/s1 252.17 57402130 CHEMBL1949805 BXGC0044910 peritassine A C38H47NO18 XVCIECFQBMGYAF-MAIHBIEISA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)ccnc1)(C)O InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)26-29(53-21(6)43)38(37,36(30,10)48)57-35(26,9)14-50-34(47)25-13-39-12-11-24(16)25/h11-13,16-17,26-32,48H,14-15H2,1-10H3/t16?,17?,26-,27-,28 805.28 57392506 CHEMBL1951082 BXGC0044911 morusyunnansin D C42H48O8 DWQWYHOKGGVRQE-HMEHGHDBSA-N COc1ccc(c(c1CC=C(C)C)O)CCC(c1ccc(cc1O)O)c1cc(c(cc1O)O)[C@@H]1CCc2c(O1)c(CC=C(C)C)c(cc2)OC InChI=1S/C42H48O8/c1-24(2)7-14-31-38(48-5)18-10-26(41(31)47)9-16-29(30-17-13-28(43)21-35(30)44)33-22-34(37(46)23-36(33)45)40-20-12-27-11-19-39(49-6)32(42(27)50-40)15-8-25(3)4/h7-8,10-11,13,17-19,21-23,29,40,43-47H,9,12,14-16,20H2,1-6H3/t29?,40-/m0/s1 680.33 57333038 CHEMBL1951299 BXGC0044912 morusyunnansin C C42H48O8 DWQWYHOKGGVRQE-IJWGSBTBSA-N COc1ccc(c(c1CC=C(C)C)O)CCC(c1ccc(cc1O)O)c1cc(c(cc1O)O)[C@H]1CCc2c(O1)c(CC=C(C)C)c(cc2)OC InChI=1S/C42H48O8/c1-24(2)7-14-31-38(48-5)18-10-26(41(31)47)9-16-29(30-17-13-28(43)21-35(30)44)33-22-34(37(46)23-36(33)45)40-20-12-27-11-19-39(49-6)32(42(27)50-40)15-8-25(3)4/h7-8,10-11,13,17-19,21-23,29,40,43-47H,9,12,14-16,20H2,1-6H3/t29?,40-/m1/s1 680.33 57333037 CHEMBL1951302 BXGC0044913 n.a C36H56O8 OOUUEFLYYMXMML-DURLFHHWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3C2=C[C@@H](OC2=O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O8/c1-19(2)16-20-17-22(31(41)42-20)21-10-14-35(6)23(21)8-9-26-34(5)13-12-27(33(3,4)25(34)11-15-36(26,35)7)44-32-30(40)29(39)28(38)24(18-37)43-32/h16-17,20-21,23-30,32,37-40H,8-15,18H2,1-7H3/t20-,21+,23+,24+,25-,26+,27-,28+,29-,30+,32-,34-,3 616.4 57391717 CHEMBL1951710 BXGC0044914 18:3-16:0-DGDG C49H86O15 IJEZFJFCQWYKEM-GDVDIDQFSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10 914.6 57403927 CHEMBL1951712 BXGC0044915 (3R)-2-(3,5-Dihydroxy-4-Methoxyphenyl)-6-((E)-3,7-Dimethylocta-2,6-Dienyl)-3,5,7-Trihydroxychroman-4-One C26H30O8 IZMSMYAPBBZFQP-IMTZNOAFSA-N COc1c(O)cc(cc1O)C1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C26H30O8/c1-13(2)6-5-7-14(3)8-9-16-17(27)12-20-21(22(16)30)23(31)24(32)25(34-20)15-10-18(28)26(33-4)19(29)11-15/h6,8,10-12,24-25,27-30,32H,5,7,9H2,1-4H3/b14-8+/t24-,25?/m0/s1 (3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 470.19 70687354 50380201 CHEMBL2011403 BXGC0044916 6-Geranyl-3',5,5',7-Tetrahydroxy-4'-Methoxyflavanone C26H30O7 GMGRYHOHJJROMP-OVCLIPMQSA-N COc1c(O)cc(cc1O)C1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-9-17-18(27)12-23-24(25(17)31)19(28)13-22(33-23)16-10-20(29)26(32-4)21(30)11-16/h6,8,10-12,22,27,29-31H,5,7,9,13H2,1-4H3/b15-8+ 2-(3,5-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 454.2 57520592 50380204 CHEMBL2011405 BXGC0044917 6-geranyl-4',5,7-trihydroxy-3',5'-dimethoxyflavanone C27H32O7 UPBJEHBYZUPVDF-CXUHLZMHSA-N COc1cc(cc(c1O)OC)C1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-22-25(26(18)30)20(29)14-21(34-22)17-11-23(32-4)27(31)24(12-17)33-5/h7,9,11-13,21,28,30-31H,6,8,10,14H2,1-5H3/b16-9+ 468.21 70689406 50380197 CHEMBL2011406 BXGC0044918 car-3-ene-2,5-dione C10H12O2 BBRJZZUFDYMNIY-UHFFFAOYSA-N CC1=CC(=O)C2C(C1=O)C2(C)C InChI=1S/C10H12O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,7-8H,1-3H3 164.08 181910 CHEMBL2011542 BXGC0044919 n.a C31H44O10 NQZMSBJCERRKFD-ZMTLGYQDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](C[C@H]([C@]3([C@@H]2C(=CC[C@@H]3O)C)C)CC(=O)/C=C/c2ccc(cc2)O)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H44O10/c1-16-5-12-23(35)31(4)18(13-20(34)11-8-17-6-9-19(33)10-7-17)14-21(30(2,3)39)28(24(16)31)41-29-27(38)26(37)25(36)22(15-32)40-29/h5-11,18,21-29,32-33,35-39H,12-15H2,1-4H3/b11-8+/t18-,21-,22-,23+,24-,25-,26+,27-,28+,29+,31-/m1/s1 576.29 70681005 CHEMBL2011644 BXGC0044920 (2R)-2alpha-[1-(beta-D-Glucopyranosyloxymethyl)ethenyl]-3beta-methoxy-6-(1-oxoethyl)-2,3-dihydrobenzofuran-5-ol C20H26O10 SCYVAILUHNGMEE-NXZWVFBWSA-N OC[C@H]1O[C@@H](OCC(=C)[C@H]2Oc3c([C@@H]2OC)cc(c(c3)C(=O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H26O10/c1-8(7-28-20-17(26)16(25)15(24)14(6-21)30-20)18-19(27-3)11-4-12(23)10(9(2)22)5-13(11)29-18/h4-5,14-21,23-26H,1,6-7H2,2-3H3/t14-,15-,16+,17-,18-,19+,20-/m1/s1 426.15 57331845 50379289 CHEMBL2011645 BXGC0044921 Oliganthin B C33H38O7 JSDUZPVYJLXUCC-UHFFFAOYSA-N CC(=CCC1(O)C(=O)c2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2C(C1=O)(CC=C(C)C)CC=C(C)C)O)C InChI=1S/C33H38O7/c1-18(2)9-14-32(15-10-19(3)4)25-27(35)24-23(17-22-21(26(24)34)12-13-31(7,8)40-22)39-28(25)29(36)33(38,30(32)37)16-11-20(5)6/h9-13,17,34,38H,14-16H2,1-8H3 5,9-dihydroxy-2,2-dimethyl-7,7,9-tris(3-methylbut-2-enyl)pyrano[3,2-b]xanthene-6,8,10-trione 546.26 57345552 CHEMBL2013055 BXGC0044922 Oliganthin C C33H40O7 YESGPFGMANPCDL-UHFFFAOYSA-N CC(=CCC1(CC=C(C)C)c2c(=O)c3c(oc2C(=O)C(C1=O)(O)CC=C(C)C)cc(c(c3O)CC=C(C)C)O)C InChI=1S/C33H40O7/c1-18(2)9-10-22-23(34)17-24-25(27(22)35)28(36)26-29(40-24)30(37)33(39,16-13-21(7)8)31(38)32(26,14-11-19(3)4)15-12-20(5)6/h9,11-13,17,34-35,39H,10,14-16H2,1-8H3 3,6,8-trihydroxy-1,1,3,7-tetrakis(3-methylbut-2-enyl)xanthene-2,4,9-trione 548.28 57345553 CHEMBL2013056 BXGC0044923 Oliganthin D C31H34O8 VDCUEILRTFTERJ-UHFFFAOYSA-N CC(=O)CC1(O)C(=O)c2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2C(C1=O)(CC=C(C)C)CC=C(C)C)O InChI=1S/C31H34O8/c1-16(2)8-12-30(13-9-17(3)4)23-25(34)22-21(14-20-19(24(22)33)10-11-29(6,7)39-20)38-26(23)27(35)31(37,28(30)36)15-18(5)32/h8-11,14,33,37H,12-13,15H2,1-7H3 5,9-dihydroxy-2,2-dimethyl-7,7-bis(3-methylbut-2-enyl)-9-(2-oxopropyl)pyrano[3,2-b]xanthene-6,8,10-trione 534.23 57345561 CHEMBL2013057 BXGC0044924 Manassantin A C41H50O11 BHSIFEWQADUTCG-FZBBBUCASA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)O)O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C InChI=1S/C41H50O11/c1-22-23(2)41(29-13-17-34(37(21-29)49-9)51-25(4)39(44)27-11-16-33(46-6)36(20-27)48-8)52-40(22)28-12-14-31(30(42)18-28)50-24(3)38(43)26-10-15-32(45-5)35(19-26)47-7/h10-25,38-44H,1-9H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1 2-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-5-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]phenol 718.34 70685494 CHEMBL2021442 BXGC0044925 Oblongifolin G C40H52O6 WWPQYNXDJNETLD-XAEJDRSRSA-N C/C(=C\C[C@@H]1C(C)(C)[C@@]2(CC=C(C)C)C(=O)c3c([C@@](C1(C)C)(C2=O)CC=C(C)C)oc1c(c3=O)cc(c(c1)O)O)/CCC=C(C)C InChI=1S/C40H52O6/c1-23(2)13-12-14-26(7)15-16-31-37(8,9)39(19-17-24(3)4)34(44)32-33(43)27-21-28(41)29(42)22-30(27)46-35(32)40(36(39)45,38(31,10)11)20-18-25(5)6/h13,15,17-18,21-22,31,41-42H,12,14,16,19-20H2,1-11H3/b26-15+/t31-,39+,40-/m1/s1 628.38 70685499 CHEMBL2021461 BXGC0044926 Oblongifolin F C40H52O6 WWPQYNXDJNETLD-IGFUPLTNSA-N C/C(=C\C[C@H]1C(C)(C)[C@@]2(CC=C(C)C)C(=O)c3c([C@@](C1(C)C)(C2=O)CC=C(C)C)oc1c(c3=O)cc(c(c1)O)O)/CCC=C(C)C InChI=1S/C40H52O6/c1-23(2)13-12-14-26(7)15-16-31-37(8,9)39(19-17-24(3)4)34(44)32-33(43)27-21-28(41)29(42)22-30(27)46-35(32)40(36(39)45,38(31,10)11)20-18-25(5)6/h13,15,17-18,21-22,31,41-42H,12,14,16,19-20H2,1-11H3/b26-15+/t31-,39-,40+/m0/s1 628.38 70691854 CHEMBL2021469 BXGC0044927 Pseurata A C20H30O4 BAXVJERFBZODKZ-UKZCGEBOSA-N C=C1[C@@H]2CCC3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](C1(C)C)O InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12?,13+,14+,15+,17+,19-,20-/m0/s1 334.21 70691855 CHEMBL2021470 BXGC0044928 n.a C18H26O2 HUEGMMWEUQMMTG-FOWTUZBSSA-N OCCc1ccc(cc1)OC/C=C(/CCC=C(C)C)\C InChI=1S/C18H26O2/c1-15(2)5-4-6-16(3)12-14-20-18-9-7-17(8-10-18)11-13-19/h5,7-10,12,19H,4,6,11,13-14H2,1-3H3/b16-12+ 274.19 70687713 CHEMBL2022668 BXGC0044929 n.a C26H34O12 KMRNHQMTDWXUBS-DTFCWUHSSA-N OCC(C(c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)/C=C/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H34O12/c1-34-18-11-15(6-7-16(18)29)22(30)20(12-27)37-17-8-5-14(10-19(17)35-2)4-3-9-36-26-25(33)24(32)23(31)21(13-28)38-26/h3-8,10-11,20-33H,9,12-13H2,1-2H3/b4-3+/t20?,21-,22?,23-,24+,25-,26-/m1/s1 538.21 11478224 CHEMBL2029018 BXGC0044930 Toonaciliatavarin E C31H52O4 JPEPAMACPMHGCE-ZKEHMZMFSA-N O[C@H]([C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)[C@@H]([C@@H](C(O)(C)C)C)O InChI=1S/C31H52O4/c1-18(25(33)26(34)19(2)28(5,6)35)20-12-16-31(9)22-10-11-23-27(3,4)24(32)14-15-29(23,7)21(22)13-17-30(20,31)8/h10,18-21,23,25-26,33-35H,11-17H2,1-9H3/t18-,19+,20+,21+,23+,25-,26-,29-,30+,31-/m1/s1 (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,3R,4R,5S)-3,4,6-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 488.39 70696412 CHEMBL2035085 BXGC0044931 Toonaciliatavarin F C26H30O6 SDYQIAAYGZKFQX-HOEPTORSSA-N O=C1OC(C(=C1)[C@@H]1C[C@@H]2[C@]3([C@@]1(C)CC=C1[C@@]3(C)C(=O)C[C@@H]3[C@]1(C)C=CC(=O)C3(C)C)O2)O InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)8-7-17(22)27)6-9-24(4)14(11-19-26(24,25)32-19)13-10-20(29)31-21(13)30/h6-8,10,14,16,19,21,30H,9,11-12H2,1-5H3/t14-,16-,19+,21?,23+,24-,25-,26+/m0/s1 438.2 57409855 CHEMBL2035086 BXGC0044932 Toonaciliatavarin G C26H30O6 GSUXKPGCHBNUHU-OYQHXKRISA-N OC1OC(=O)C(=C1)[C@@H]1C[C@@H]2[C@]3([C@@]1(C)CC=C1[C@@]3(C)C(=O)C[C@@H]3[C@]1(C)C=CC(=O)C3(C)C)O2 InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)8-7-17(22)27)6-9-24(4)14(11-19-26(24,25)32-19)13-10-20(29)31-21(13)30/h6-8,10,14,16,19-20,29H,9,11-12H2,1-5H3/t14-,16-,19+,20?,23+,24-,25-,26+/m0/s1 438.2 57409856 CHEMBL2035087 BXGC0044933 Raddeanoside C41H66O12 BZEMNKDIVQSZFV-YVCVDJGMSA-N OC[C@@]12CC[C@@]3(C(C1=CCC1[C@@]2(C)CCC2[C@]1(C)CCC(C2(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)CC(CC3)(C)C)C(=O)O InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-38(6)25(37(27,4)5)10-13-39(7)26(38)9-8-22-23-18-36(2,3)14-15-40(23,35(48)49)16-17-41(22,39)20-42/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23?,24+,25?,26?,2 (4aS,6aR,6bR,12aR)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 750.46 10350119 BXGC0044934 Toonaciliatavarin H C31H38O9 NJMQSWDERSCDJA-RHCFEWRHSA-N COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@H](OC(=O)C)[C@H](C(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2C1=CCOC1=O)C InChI=1S/C31H38O9/c1-15-24(29(6)11-9-21(34)28(4,5)20(29)14-23(35)37-8)26(39-17(3)33)25(16(2)32)30(7)19(13-22-31(15,30)40-22)18-10-12-38-27(18)36/h9-11,19-20,22,24-26H,1,12-14H2,2-8H3/t19-,20-,22+,24+,25-,26-,29-,30+,31+/m0/s1 methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5S,6R,7aS)-4-acetyl-5-acetyloxy-3a-methyl-7-methylidene-3-(5-oxo-2H-furan-4-yl)-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate 554.25 70690098 CHEMBL2035088 BXGC0044935 Borassoside D C39H62O12 ZUMDKMTZYHACBK-WZZBTRDBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@@H](C)[C@@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)31(43)34(27(16-40)49-36)50-35-32(44)30(42)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19-,20+,22+,23-,24+,25+,26+ 722.42 70685993 CHEMBL2036079 BXGC0044936 Borassoside E C45H72O16 VNONINPVFQTJOC-VJNDXYECSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@@H](C)[C@@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 60165173 CHEMBL2036081 BXGC0044937 3beta-(beta-D-Glucopyranosyloxy)stigmast-5-en-7-ol C35H60O7 CPVAKQVYNLPUBL-GKOHCLSJSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(O)C=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O7/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-29-26(13-15-35(24,25)6)34(5)14-12-23(16-22(34)17-27(29)37)41-33-32(40)31(39)30(38)28(18-36)42-33/h17,19-21,23-33,36-40H,7-16,18H2,1-6H3/t20-,21-,23+,24-,25+,26+,27?,28-,29+,30-,31+,32-,33-,34+,35-/m1/s 592.43 70683854 CHEMBL2036083 BXGC0044938 dodoviscin A C27H32O9 JOFIZXLDARFSIK-UHFFFAOYSA-N OCC(CCc1cc(cc(c1O)CC(C(=C)C)O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C InChI=1S/C27H32O9/c1-13(2)18(29)10-16-9-17(8-15(22(16)31)7-6-14(3)12-28)25-27(35-5)24(33)21-20(36-25)11-19(30)26(34-4)23(21)32/h8-9,11,14,18,28-32H,1,6-7,10,12H2,2-5H3 500.2 57409962 CHEMBL2037148 BXGC0044939 dodoviscin B C27H30O8 FNHZTQPLQXIFKH-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)O)OC)c1cc(CC=C(C)C)c(c(c1)CC(C(=C)C)O)O InChI=1S/C27H30O8/c1-13(2)7-8-15-9-17(10-16(22(15)30)11-18(28)14(3)4)25-27(34-6)24(32)21-20(35-25)12-19(29)26(33-5)23(21)31/h7,9-10,12,18,28-31H,3,8,11H2,1-2,4-6H3 482.19 57409963 CHEMBL2037149 BXGC0044940 dodoviscin E C26H28O7 DYGOJNXBKFEBBQ-GIDUJCDVSA-N OC/C(=C/Cc1cc(cc(c1O)CC=C(C)C)c1oc2cc(O)cc(c2c(=O)c1OC)O)/C InChI=1S/C26H28O7/c1-14(2)5-7-16-9-18(10-17(23(16)30)8-6-15(3)13-27)25-26(32-4)24(31)22-20(29)11-19(28)12-21(22)33-25/h5-6,9-12,27-30H,7-8,13H2,1-4H3/b15-6+ 452.18 57409966 CHEMBL2037151 BXGC0044941 dodoviscin G C27H30O8 NLZAMLFTBXZTJZ-VIZOYTHASA-N OC/C(=C/Cc1cc(cc(c1O)CC=C(C)C)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)/C InChI=1S/C27H30O8/c1-14(2)6-8-16-10-18(11-17(22(16)30)9-7-15(3)13-28)25-27(34-5)24(32)21-20(35-25)12-19(29)26(33-4)23(21)31/h6-7,10-12,28-31H,8-9,13H2,1-5H3/b15-7+ 482.19 57408287 CHEMBL2037152 BXGC0044942 dodoviscin H C26H30O7 DJUDTARIJQVMAT-UHFFFAOYSA-N OCC(CCc1cc(cc(c1O)CC=C(C)C)c1oc2cc(O)cc(c2c(=O)c1OC)O)C InChI=1S/C26H30O7/c1-14(2)5-7-16-9-18(10-17(23(16)30)8-6-15(3)13-27)25-26(32-4)24(31)22-20(29)11-19(28)12-21(22)33-25/h5,9-12,15,27-30H,6-8,13H2,1-4H3 454.2 57408288 CHEMBL2037153 BXGC0044943 dodoviscin I C21H22O7 LMOYOATYLHNKNP-UHFFFAOYSA-N OCC(CCc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O)C InChI=1S/C21H22O7/c1-11(10-22)3-4-12-7-13(5-6-15(12)24)20-21(27-2)19(26)18-16(25)8-14(23)9-17(18)28-20/h5-9,11,22-25H,3-4,10H2,1-2H3 386.14 57408289 CHEMBL2037154 BXGC0044944 5'-Prenylaliarin C27H32O8 HZKQZIBQTUUPIQ-UHFFFAOYSA-N OCC(CCc1cc(cc(c1O)CC=C(C)C)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C InChI=1S/C27H32O8/c1-14(2)6-8-16-10-18(11-17(22(16)30)9-7-15(3)13-28)25-27(34-5)24(32)21-20(35-25)12-19(29)26(33-4)23(21)31/h6,10-12,15,28-31H,7-9,13H2,1-5H3 484.21 46218174 CHEMBL2037157 BXGC0044945 trans-Isocohumulone C20H28O5 KKXFYHZSOIALRM-JLTOFOAXSA-N CC(=CCC(=O)[C@@]1(O)C(=C(C(=O)[C@H]1CC=C(C)C)C(=O)C(C)C)O)C InChI=1S/C20H28O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,13-14,24-25H,9-10H2,1-6H3/t14-,20-/m1/s1 (4S,5S)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one 348.19 44201359 BXGC0044946 Cinnacasolide B C20H28O11 OBAALXPOHKOEEY-IDPVQYMJSA-N OC/C=C/c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H28O11/c21-7-3-5-11-4-1-2-6-12(11)30-18-16(25)15(24)14(23)13(31-18)8-28-19-17(26)20(27,9-22)10-29-19/h1-6,13-19,21-27H,7-10H2/b5-3+/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1 444.16 70692599 CHEMBL2048805 BXGC0044947 3',4',7-Trimethoxy-2,3-dihydroisoflavone C18H18O5 LVMVNKBNAUPSGR-UHFFFAOYSA-N COc1ccc2c(c1)OCC(C2=O)c1ccc(c(c1)OC)OC InChI=1S/C18H18O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-9,14H,10H2,1-3H3 314.12 13482741 CHEMBL2051952 BXGC0044948 sorbifoliaside A C60H100O29 KOFDPGMKUXQIII-YVDNPAFXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H]([C@@H]([C@H]6O)O)O)[C@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC([C@H]([C@@H]3O)O)(C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@ InChI=1S/C60H100O29/c1-55(2)16-24-23-8-9-31-57(5)12-11-32(88-52-45(76)41(72)36(67)28(86-52)20-80-50-43(74)38(69)33(64)25(17-61)83-50)56(3,4)30(57)10-13-59(31,7)58(23,6)14-15-60(24,49(79)48(55)78)22-82-54-47(89-53-46(77)40(71)35(66)27(19-63)85-53)42(73)37( 1284.64 66552717 CHEMBL2058157 BXGC0044949 sorbifoliaside B C60H98O30 MFDCBYLTQPABTR-SUJHCHJWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@]34C(=O)C[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H]([C@@H]([C@H]6O)O)O)[C@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC([C@H]([C@@H]3O)O)(C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2 InChI=1S/C60H98O30/c1-55(2)14-23-22-8-9-30-57(5)12-11-32(89-52-45(77)41(73)36(68)27(87-52)19-81-50-43(75)38(70)33(65)24(16-61)84-50)56(3,4)29(57)10-13-58(30,6)59(22,7)15-31(64)60(23,49(80)48(55)79)21-83-54-47(90-53-46(78)40(72)35(67)26(18-63)86-53)42(74)3 1298.61 70692680 CHEMBL2058158 BXGC0044950 sorbifoliaside C C60H98O30 YURMATDASSYCTB-TUANEQDRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC(=O)[C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3 InChI=1S/C60H98O30/c1-55(2)14-23-22-8-9-30-57(5)12-11-32(89-54-47(90-53-46(78)40(72)35(67)26(18-63)86-53)42(74)37(69)28(88-54)20-82-51-44(76)39(71)34(66)25(17-62)85-51)56(3,4)29(57)10-13-58(30,6)59(22,7)15-31(64)60(23,49(80)48(55)79)21-83-52-45(77)41(73)3 1298.61 66552718 CHEMBL2058159 BXGC0044951 sorbifoliaside D C59H96O25 XSQQDTHJAQSLQB-QJPROXSFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H]([C@@H]([C@H]6O)O)O)[C@H]([C@@H]([C@H]5O)OC(=O)/C(=C\C)/C)O)[C@@H]4CC([C@H]([C@@H]3O)O)(C)C)C)[C@@H]([C@H]([C@@H]2 InChI=1S/C59H96O25/c1-10-25(2)49(75)84-46-38(65)31(23-77-51-43(70)40(67)36(63)29(21-61)80-51)82-53(45(46)72)83-34-14-15-56(7)32(55(34,5)6)13-16-58(9)33(56)12-11-26-27-19-54(3,4)47(73)48(74)59(27,18-17-57(26,58)8)24-78-52-44(71)41(68)37(64)30(81-52)22-76-5 1204.62 66552777 CHEMBL2058430 BXGC0044952 sorbifoliaside E C59H94O26 VZZIBXVHHKOLOS-UZHRRJLMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@]34C(=O)C[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H]([C@@H]([C@H]6O)O)O)[C@H]([C@@H]([C@H]5O)OC(=O)/C(=C\C)/C)O)[C@@H]4CC([C@H]([C@@H]3O)O)(C)C)C)[C@@H]([C@H]([C@ InChI=1S/C59H94O26/c1-10-24(2)49(76)85-46-38(66)30(22-78-51-43(71)40(68)36(64)28(20-61)81-51)83-53(45(46)73)84-34-14-15-56(7)31(55(34,5)6)13-16-57(8)32(56)12-11-25-26-17-54(3,4)47(74)48(75)59(26,33(62)18-58(25,57)9)23-79-52-44(72)41(69)37(65)29(82-52)21-7 1218.6 66552778 CHEMBL2058431 BXGC0044953 sorbifoliaside F C67H108O31 YQPIHQHVTWOTDZ-GFDWXXGQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H]([C@@H]([C@H]6O)O)O)[C@H]([C@@H]([C@H]5O)OC(=O)/C(=C\C)/C)OC(=O)C)[C@@H]3CC([C@H]([C@@H]4O)O)(C)C)C)O[C@@H]([C@H]([C InChI=1S/C67H108O31/c1-11-27(2)56(86)97-52-50(83)60(95-35(51(52)90-28(3)71)25-88-58-48(81)44(77)40(73)32(22-69)92-58)96-38-15-16-64(8)36(63(38,6)7)14-17-66(10)37(64)13-12-29-30-20-62(4,5)54(84)55(85)67(30,19-18-65(29,66)9)26-89-61-53(98-59-49(82)45(78)41( 1408.69 66552845 CHEMBL2058432 BXGC0044954 Bunkankasaponin F C60H92O23 HUGSFZKDDNLHSO-ODXRRWNRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H]([C@@]3([C@H]4CC(C)(C)[C@H]([C@@H]3OC(=O)C)O[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O)OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)CO)O)C)C)O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)[C@@H InChI=1S/C60H92O23/c1-14-26(3)50(73)79-43-28(5)75-53(42(70)44(43)80-51(74)27(4)15-2)83-47-48(76-29(6)63)60(25-62)31(22-55(47,7)8)30-16-17-34-57(11)20-19-36(56(9,10)33(57)18-21-58(34,12)59(30,13)23-35(60)64)78-54-46(40(68)39(67)45(81-54)49(71)72)82-52-41(6 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12 1180.6 66552846 CHEMBL2058433 BXGC0044955 n.a C16H22O6 VDFYFLJYQRIOKN-LQTQNCDASA-N OCC1=C2[C@@H](O)C[C@@H](C)[C@]3(O[C@](/C=C\2/OC1=O)(C)CC3)OC InChI=1S/C16H22O6/c1-9-6-11(18)13-10(8-17)14(19)21-12(13)7-15(2)4-5-16(9,20-3)22-15/h7,9,11,17-18H,4-6,8H2,1-3H3/b12-7+/t9-,11+,15-,16+/m1/s1 310.14 70696889 CHEMBL2062864 BXGC0044956 vernolide-A C21H28O7 KZMMOGWSMBTTFY-GDFGMOSZSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](/C=C/3\C1=C(CO)C(=O)O3)(O2)C)\C InChI=1S/C21H28O7/c1-6-12(2)18(23)26-15-9-13(3)21(25-5)8-7-20(4,28-21)10-16-17(15)14(11-22)19(24)27-16/h6,10,13,15,22H,7-9,11H2,1-5H3/b12-6+,16-10+/t13-,15+,20-,21+/m1/s1 392.18 70690655 CHEMBL2062870 BXGC0044957 Liguhodgcins A C13H19ClO6 JMKVYANLHODVDG-PTYMLPSESA-N COC(=O)[C@@]1(C[C@@H](C)[C@@](C(=O)O1)(C)OC(=O)C)[C@@H](Cl)C InChI=1S/C13H19ClO6/c1-7-6-13(8(2)14,11(17)18-5)20-10(16)12(7,4)19-9(3)15/h7-8H,6H2,1-5H3/t7-,8+,12-,13-/m1/s1 306.09 60154789 CHEMBL2062982 BXGC0044958 Rac-Calamusin C C15H20O4 JAFPUBAHPUVGPL-UHFFFAOYSA-N O=C1C=C(C)C23OC1(CC2(O)C(=CC3)C)C(O)(C)C InChI=1S/C15H20O4/c1-9-5-6-14-10(2)7-11(16)15(19-14,12(3,4)17)8-13(9,14)18/h5,7,17-18H,6,8H2,1-4H3 264.14 70684348 CHEMBL2063011 BXGC0044959 n.a C17H12N2O3 DMWBWCODLSCGLM-UHFFFAOYSA-N O=C1CC2(C3N1c1ccccc1C(=O)N3c1c2cccc1)O InChI=1S/C17H12N2O3/c20-14-9-17(22)11-6-2-4-8-13(11)19-15(21)10-5-1-3-7-12(10)18(14)16(17)19/h1-8,16,22H,9H2 292.08 60155951 CHEMBL2063172 BXGC0044960 (2S)-2-[3-(Cyanomethyl)-4-Methoxy-1H-Indol-7-Yl]-2-(1H-Indol-3-Yl)Acetonitrile C21H16N4O VFCSQPLDMATYSC-MRXNPFEDSA-N N#C[C@@H](c1c[nH]c2c1cccc2)c1ccc(c2c1[nH]cc2CC#N)OC InChI=1S/C21H16N4O/c1-26-19-7-6-15(21-20(19)13(8-9-22)11-25-21)16(10-23)17-12-24-18-5-3-2-4-14(17)18/h2-7,11-12,16,24-25H,8H2,1H3/t16-/m1/s1 (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(1H-indol-3-yl)acetonitrile 340.13 70690687 CHEMBL2063173 BXGC0044961 (+/-)-2-(2-Oxoindolin-3-Yl)Acetamide C10H10N2O2 YLXMGRTUPUJSOT-UHFFFAOYSA-N OC(=N)CC1C(=Nc2c1cccc2)O InChI=1S/C10H10N2O2/c11-9(13)5-7-6-3-1-2-4-8(6)12-10(7)14/h1-4,7H,5H2,(H2,11,13)(H,12,14) 2-(2-oxo-1,3-dihydroindol-3-yl)acetamide 190.07 60156064 CHEMBL2063292 BXGC0044962 Surangin B C29H38O7 UTENTZJIWUVVPY-LQJVABGZSA-N CCC(C(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2[C@@H](OC(=O)C)CC)O)C InChI=1S/C29H38O7/c1-8-18(6)26(32)25-28(34)20(14-13-17(5)12-10-11-16(3)4)27(33)24-21(15-23(31)36-29(24)25)22(9-2)35-19(7)30/h11,13,15,18,22,33-34H,8-10,12,14H2,1-7H3/b17-13+/t18?,22-/m0/s1 [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate 498.26 70684456 CHEMBL2064608 BXGC0044963 Surangin C C27H36O6 PVNISOOZUQFLJH-VFXSKCLXSA-N CCC(C(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2[C@H](CC)O)O)C InChI=1S/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+/t17?,20-/m0/s1 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(2-methylbutanoyl)chromen-2-one 456.25 11496245 CHEMBL2064609 BXGC0044964 5-Hydroxy-6-(2-methylbutyryl)-4-propyl-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one C22H26O5 UOITWFKGLACCRG-UHFFFAOYSA-N CCCc1cc(=O)oc2c1c(O)c(C(=O)C(CC)C)c1c2C=CC(O1)(C)C InChI=1S/C22H26O5/c1-6-8-13-11-15(23)26-20-14-9-10-22(4,5)27-21(14)17(19(25)16(13)20)18(24)12(3)7-2/h9-12,25H,6-8H2,1-5H3 370.18 15223666 CHEMBL2064611 BXGC0044965 Mammea E/Bb C24H30O7 CIJFRPODNXMJFU-RUINGEJQSA-N CCC(C(=O)c1c(O)c(CC=C(C)C)c(c2c1oc(=O)cc2[C@@H](OC(=O)C)CC)O)C InChI=1S/C24H30O7/c1-7-13(5)21(27)20-23(29)15(10-9-12(3)4)22(28)19-16(11-18(26)31-24(19)20)17(8-2)30-14(6)25/h9,11,13,17,28-29H,7-8,10H2,1-6H3/t13?,17-/m0/s1 [(1S)-1-[5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate 430.2 70682370 CHEMBL2064613 BXGC0044966 Cornusalterin B C31H52O2 VXRYSPWFQKBSPW-BDROBAENSA-N COC(/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)(C)C InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-25H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25?,29+,30-,31+/m0/s1 (8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 456.4 70688780 CHEMBL2069125 BXGC0044967 Cornusalterin C C31H54O2 AHAJUDPVPSLOAM-MCTQLSMQSA-N COC(/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)(C)C InChI=1S/C31H54O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25?,26-,29+,30-,31+/m0/s1 (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 458.41 70682451 CHEMBL2069126 BXGC0044968 6'-Ocaffeoylgoodyeroside C19H22O11 CYEFUTNNSBRMEB-ICCSCHITSA-N O=C1OC[C@H](C1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H22O11/c20-11-3-1-9(5-12(11)21)2-4-14(22)28-8-13-16(24)17(25)18(26)19(30-13)29-10-6-15(23)27-7-10/h1-5,10,13,16-21,24-26H,6-8H2/b4-2+/t10-,13+,16+,17-,18+,19+/m0/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3S)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 426.12 70693126 50389999 CHEMBL2071306 BXGC0044969 7Beta-O-Methylmorroniside C18H28O11 IZODPOCIKVLNIL-QFTSMDQASA-N CO[C@@H]1O[C@@H](C)[C@@H]2[C@H](C1)C(=CO[C@H]2O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8+,10+,11+,12+,13+,14-,15+,17-,18+/m0/s1 methyl (1S,3R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 420.16 70682590 CHEMBL2071307 BXGC0044970 Methyl3Beta-Hydroxyolean-12-En-27-Oate C31H50O3 HEDYWHFMTAMIIX-IPZPPPCKSA-N COC(=O)[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CCC2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C InChI=1S/C31H50O3/c1-26(2)15-16-28(5)17-18-31(25(33)34-8)20(21(28)19-26)9-10-23-29(6)13-12-24(32)27(3,4)22(29)11-14-30(23,31)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22?,23+,24-,28+,29-,30+,31+/m0/s1 methyl (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylate 470.38 44411982 50185130 CHEMBL207494 BXGC0044971 3Alpha,24-Dihydroxyolean-12-En-27-Oic Acid C30H48O4 HQGWITLOHQUPBL-NFHCHMPHSA-N OC[C@@]1(C)[C@H](O)CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21?,22+,23+,26+,27-,28+,29+,30+/m0/s1 (4aR,6aR,6aR,6bR,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 472.36 44411959 50185120 CHEMBL207657 BXGC0044972 (R)-[(2S,4R,5S)-5-Ethyl-1-Azabicyclo[2.2.2]Octan-2-Yl]-(6-Methoxyquinolin-4-Yl)Methanol C20H26N2O2 LJOQGZACKSYWCH-VPCNSNALSA-N CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m1/s1 (R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol 326.2 6916040 CHEMBL1436416 BXGC0044973 3Beta-Acetoxyolean-12-En-27-Oic Acid C32H50O4 IQYUEJTVDLHZDJ-PVLVPSCMSA-N CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-13-30(7)23(28(25,4)5)11-14-31(8)24(30)10-9-21-22-19-27(2,3)15-16-29(22,6)17-18-32(21,31)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23?,24+,25-,29+,30-,31+,32+/m0/s1 (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 498.37 44411975 50185122 CHEMBL208639 BXGC0044974 4beta-Acetoxy-2alpha,3beta,11alpha,14beta-tetrahydroxy-12-oxo-20,21,22,23-tetradehydro-5alpha-bufanolide C26H34O9 PSAAIBNOXSRLIM-ZAFADMRWSA-N CC(=O)O[C@H]1[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C26H34O9/c1-12(27)35-22-16-6-5-15-19(24(16,2)10-17(28)20(22)30)21(31)23(32)25(3)14(8-9-26(15,25)33)13-4-7-18(29)34-11-13/h4,7,11,14-17,19-22,28,30-31,33H,5-6,8-10H2,1-3H3/t14-,15-,16+,17-,19-,20+,21+,22-,24+,25+,26+/m1/s1 [(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-2,3,11,14-tetrahydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 490.22 21579654 BXGC0044975 Monnieriside C C21H26O10 YCIBINBUYZMOOB-LRPQOPPLSA-N OC[C@H]1O[C@@H](OC(C(=C)C)Cc2c(O)cc3c(c2O)c(=O)cc(o3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O10/c1-8(2)13(30-21-20(28)19(27)18(26)15(7-22)31-21)5-10-11(23)6-14-16(17(10)25)12(24)4-9(3)29-14/h4,6,13,15,18-23,25-28H,1,5,7H2,2-3H3/t13?,15-,18-,19+,20-,21-/m1/s1 438.15 70686988 CHEMBL2087923 BXGC0044976 Monnieriside D C21H26O11 NKOVQRFUPFBWGC-LRPQOPPLSA-N OC[C@H]1O[C@@H](OC(C(=C)C)Cc2c(O)cc3c(c2O)c(=O)cc(o3)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O11/c1-8(2)13(31-21-20(29)19(28)18(27)15(7-23)32-21)4-10-11(24)5-14-16(17(10)26)12(25)3-9(6-22)30-14/h3,5,13,15,18-24,26-29H,1,4,6-7H2,2H3/t13?,15-,18-,19+,20-,21-/m1/s1 454.15 70682747 CHEMBL2087924 BXGC0044977 Monnieriside E C21H26O11 XSPWOFSAKVZGQN-KAICPEJPSA-N OC[C@H]1O[C@@H](Oc2cc3oc(CO)cc(=O)c3c(c2CC(C(=C)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O11/c1-8(2)11(24)4-10-13(31-21-20(29)19(28)18(27)15(7-23)32-21)5-14-16(17(10)26)12(25)3-9(6-22)30-14/h3,5,11,15,18-24,26-29H,1,4,6-7H2,2H3/t11?,15-,18-,19+,20-,21-/m1/s1 454.15 70689052 CHEMBL2087925 BXGC0044978 Monnieriside F C21H24O10 DZNSXRUDBJAWGY-KENFSNRMSA-N OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3O)CC(O2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O10/c1-8(2)12-4-10-13(30-12)5-14-16(17(10)24)11(23)3-9(29-14)7-28-21-20(27)19(26)18(25)15(6-22)31-21/h3,5,12,15,18-22,24-27H,1,4,6-7H2,2H3/t12?,15-,18-,19+,20-,21-/m1/s1 436.14 70682748 CHEMBL2087927 BXGC0044979 Monnieriside G C21H26O10 KHWKLNXMSVVKCH-APZDDUSUSA-N OC[C@H]1O[C@@H](OC(C2Oc3c(C2)c(O)c2c(c3)oc(cc2=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(29-11)21(2,3)31-20-19(27)18(26)17(25)13(7-22)30-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14?,17-,18+,19-,20+/m1/s1 438.15 70689053 CHEMBL2087928 BXGC0044980 Laxiflorin R C20H24O5 LRBFGRIVMPSVAV-JYDRGEROSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)C(=O)C(=C1[C@@]23CO[C@@H](C1(C)C)CC2=O)O InChI=1S/C20H24O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13,16,22-23H,1,4-8H2,2-3H3/t10-,11-,13-,16-,19+,20-/m1/s1 344.16 60154786 CHEMBL2088265 BXGC0044981 leonurusoleanolide A C37H52O6 INOPWOULITWYGE-IBNAELPZSA-N OC[C@]1(C)[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@H]1CC[C@@]1([C@@H]2O)CCC(C1)(C)C)C)C InChI=1S/C37H52O6/c1-33(2)18-19-37(21-33)17-14-26-25(31(37)42)11-12-28-34(26,3)16-15-29-35(28,4)20-27(40)32(36(29,5)22-38)43-30(41)13-8-23-6-9-24(39)10-7-23/h6-11,13,26-29,31-32,38-40,42H,12,14-22H2,1-5H3/b13-8+/t26-,27-,28+,29-,31-,32+,34+,35-,36+,37-/m1 592.38 70693291 CHEMBL2088294 BXGC0044982 leonurusoleanolide B C37H52O6 INOPWOULITWYGE-WREYXFRTSA-N OC[C@]1(C)[C@@H](OC(=O)/C=C\c2ccc(cc2)O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@H]1CC[C@@]1([C@@H]2O)CCC(C1)(C)C)C)C InChI=1S/C37H52O6/c1-33(2)18-19-37(21-33)17-14-26-25(31(37)42)11-12-28-34(26,3)16-15-29-35(28,4)20-27(40)32(36(29,5)22-38)43-30(41)13-8-23-6-9-24(39)10-7-23/h6-11,13,26-29,31-32,38-40,42H,12,14-22H2,1-5H3/b13-8-/t26-,27-,28+,29-,31-,32+,34+,35-,36+,37-/m1 592.38 70687000 CHEMBL2088295 BXGC0044983 leonurusoleanolide C C38H54O7 MUHWBCWYHNOFPM-MHYPQKQYSA-N OC[C@]1(C)[C@@H](OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@H]1CC[C@@]1([C@@H]2O)CCC(C1)(C)C)C)C InChI=1S/C38H54O7/c1-34(2)17-18-38(21-34)16-13-25-24(32(38)43)9-11-29-35(25,3)15-14-30-36(29,4)20-27(41)33(37(30,5)22-39)45-31(42)12-8-23-7-10-26(40)28(19-23)44-6/h7-10,12,19,25,27,29-30,32-33,39-41,43H,11,13-18,20-22H2,1-6H3/b12-8+/t25-,27-,29+,30-,32-,3 622.39 70697407 CHEMBL2088296 BXGC0044984 leonurusoleanolide D C38H54O7 MUHWBCWYHNOFPM-DXTUGGEESA-N OC[C@]1(C)[C@@H](OC(=O)/C=C\c2ccc(c(c2)OC)O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@H]1CC[C@@]1([C@@H]2O)CCC(C1)(C)C)C)C InChI=1S/C38H54O7/c1-34(2)17-18-38(21-34)16-13-25-24(32(38)43)9-11-29-35(25,3)15-14-30-36(29,4)20-27(41)33(37(30,5)22-39)45-31(42)12-8-23-7-10-26(40)28(19-23)44-6/h7-10,12,19,25,27,29-30,32-33,39-41,43H,11,13-18,20-22H2,1-6H3/b12-8-/t25-,27-,29+,30-,32-,3 622.39 70682768 CHEMBL2088297 BXGC0044985 Phlomistetraol B C28H46O4 ICKMIGJLLZQEBK-QIWXCHSKSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@H]1CC[C@@]1([C@@H]2O)CCC(C1)(C)C)C)C InChI=1S/C28H46O4/c1-24(2)12-13-28(15-24)11-8-18-17(22(28)31)6-7-20-25(18,3)10-9-21-26(20,4)14-19(30)23(32)27(21,5)16-29/h6,18-23,29-32H,7-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,25+,26-,27+,28-/m1/s1 (1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-7-(hydroxymethyl)-1',1',4b,7,10a-pentamethylspiro[1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrochrysene-2,3'-cyclopentane]-1,8,9-triol 446.34 70697408 CHEMBL2088298 BXGC0044986 n.a C53H84O23 KODLNBVLJHOXPV-IUZVLJPCSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4C[C@](C)(CC2)C(=O)O)CO3)C)C)[C@@H]([C@H]([C InChI=1S/C53H84O23/c1-22-31(57)35(61)38(64)42(70-22)76-41-37(63)33(59)24(19-55)72-45(41)73-25-20-68-44(40(34(25)60)75-43-39(65)36(62)32(58)23(18-54)71-43)74-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,46(66)67)14-15-52(28,21-69-53)29(56) 1088.54 70682797 CHEMBL2088614 BXGC0044987 n.a C49H82O18 ISOGVTOTWKVAFW-SFJUKZGFSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@](C)(CC2)C(OC)OC)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C49H82O18/c1-23-31(52)34(55)37(58)40(63-23)67-38-35(56)32(53)24(20-50)64-41(38)65-25-21-61-39(36(57)33(25)54)66-30-12-13-45(5)26(43(30,2)3)10-14-46(6)27(45)11-15-49-28-18-44(4,42(59-8)60-9)16-17-48(28,22-62-49)29(51)19-47(46,49)7/h23-42,50-58H,10 958.55 70684876 CHEMBL2088615 BXGC0044988 Rel-Magnosalicin C24H32O7 XCWBENSTFQIQNV-LHEXPUQLSA-N COc1cc(OC)c(cc1[C@H]1O[C@@H]([C@H]([C@H]1C)c1cc(OC)c(cc1OC)OC)C)OC InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1 (2R,3R,4R,5S)-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)oxolane 432.21 70682799 CHEMBL2088629 BXGC0044989 5-[2-(3,4-Dimethoxyphenyl)Ethyl]-2-Methoxyphenol C17H20O4 UPOANTHMCQBWOE-UHFFFAOYSA-N COc1ccc(cc1O)CCc1ccc(c(c1)OC)OC InChI=1S/C17H20O4/c1-19-15-8-6-12(10-14(15)18)4-5-13-7-9-16(20-2)17(11-13)21-3/h6-11,18H,4-5H2,1-3H3 5-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxyphenol 288.14 152354 CHEMBL2093988 BXGC0044990 Glaucarubin C25H36O10 LZKVXMYVBSNXER-DCNWDFLTSA-N CCC(C(=O)OC1C(=O)OC2C34C1[C@@H](C)[C@@H](O)[C@](C4[C@@]1(C(C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)(O)C InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12?,13+,14?,15?,16?,17-,18-,20?,22?,23-,24?,25-/m1/s1 496.23 15063 CHEMBL2106871 BXGC0044991 3Beta-Hydroxyolean-12-En-27-Oic Acid C30H48O3 QGOSJBZFTWGWDU-ROOBTRRZSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21?,22+,23-,27+,28-,29+,30+/m0/s1 (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 456.36 44411858 50185131 CHEMBL210970 BXGC0044992 OBLONGANOSIDE J C38H60O11 OOALYLWGJHIEKK-XFCMFZKPSA-N OC[C@@H]1OC[C@@]2([C@@H](O1)CC[C@]1([C@H]2CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@](C)(O)[C@@H](CC2)C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C InChI=1S/C38H60O11/c1-20-9-14-38(32(44)49-31-29(43)28(42)27(41)22(17-39)47-31)16-15-35(4)21(30(38)37(20,6)45)7-8-24-33(2)12-11-25-34(3,19-46-26(18-40)48-25)23(33)10-13-36(24,35)5/h7,20,22-31,39-43,45H,8-19H2,1-6H3/t20-,22-,23-,24-,25+,26-,27-,28+,29-,30-, 692.41 16109699 CHEMBL2253397 BXGC0044993 STILSTATIN 1 C17H16O6 SBMXQWGUYAAPTN-ARJAWSKDSA-N COc1c(O)cc(cc1O)/C=C\c1cc(OC)c2c(c1)OCO2 InChI=1S/C17H16O6/c1-20-14-7-11(8-15-17(14)23-9-22-15)4-3-10-5-12(18)16(21-2)13(19)6-10/h3-8,18-19H,9H2,1-2H3/b4-3- 316.09 71459992 CHEMBL2114966 BXGC0044994 (5R)-5beta-(1,3-Benzodioxole-5-yl)-7alpha-(hydroxymethyl)-8alpha-cyano-9-methoxy-5,6,7,8-tetrahydronaphtho[2,3-d]-1,3-dioxole-6beta-carboxylic acid 6,7-lactone C22H17NO7 BLNRXJFJIJOONY-TZOHYUNLSA-N N#C[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1c(OC)c1c(c2)OCO1)c1ccc2c(c1)OCO2 InChI=1S/C22H17NO7/c1-25-21-18-11(5-16-20(21)30-9-29-16)17(10-2-3-14-15(4-10)28-8-27-14)19-13(12(18)6-23)7-26-22(19)24/h2-5,12-13,17,19H,7-9H2,1H3/t12-,13+,17+,19-/m0/s1 407.1 71451057 CHEMBL2146938 BXGC0044995 (5R)-5beta-(1,3-Benzodioxole-5-yl)-6beta-(cycloheptylcarbamoyl)-7alpha-(hydroxymethyl)-9-methoxy-5,6,7,8-tetrahydronaphtho[2,3-d]-1,3-dioxole-8alpha-carboxylic acid lactone C29H31NO8 GSDVCWPJFFHRKK-MLHDVUGYSA-N COc1c2[C@H]3C(=O)OC[C@H]3[C@@H]([C@@H](c2cc2c1OCO2)c1ccc2c(c1)OCO2)C(=NC1CCCCCC1)O InChI=1S/C29H31NO8/c1-33-27-23-17(11-21-26(27)38-14-37-21)22(15-8-9-19-20(10-15)36-13-35-19)24(18-12-34-29(32)25(18)23)28(31)30-16-6-4-2-3-5-7-16/h8-11,16,18,22,24-25H,2-7,12-14H2,1H3,(H,30,31)/t18-,22+,24-,25-/m0/s1 521.2 71451062 CHEMBL2147051 BXGC0044996 (5R)-5beta-(1,3-Benzodioxole-5-yl)-6beta-(piperidinocarbonyl)-7alpha-(hydroxymethyl)-9-methoxy-5,6,7,8-tetrahydronaphtho[2,3-d]-1,3-dioxole-8alpha-carboxylic acid lactone C27H27NO8 OQPZTKPWKQLCLZ-MWHIGSEQSA-N COc1c2[C@H]3C(=O)OC[C@H]3[C@@H]([C@@H](c2cc2c1OCO2)c1ccc2c(c1)OCO2)C(=O)N1CCCCC1 InChI=1S/C27H27NO8/c1-31-25-21-15(10-19-24(25)36-13-35-19)20(14-5-6-17-18(9-14)34-12-33-17)22(16-11-32-27(30)23(16)21)26(29)28-7-3-2-4-8-28/h5-6,9-10,16,20,22-23H,2-4,7-8,11-13H2,1H3/t16-,20+,22-,23-/m0/s1 493.17 71460080 CHEMBL2147055 BXGC0044997 Dalenin C20H18O6 OBECBPJJXYKUJE-UHFFFAOYSA-N Oc1ccc(c(c1)O)C1CC(=O)c2c(O1)cc1c(c2O)C=CC(O1)(C)C InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-7,9,15,21-22,24H,8H2,1-2H3 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one 354.11 53249095 CHEMBL2147165 BXGC0044998 Patriridoside E C16H26O8 HKMDHBXRMZEVHY-CFWSZCEDSA-N OC[C@H]1O[C@@H](O[C@]2(C)CC[C@H]3[C@@H]2COC(=O)[C@@H]3C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O8/c1-7-8-3-4-16(2,9(8)6-22-14(7)21)24-15-13(20)12(19)11(18)10(5-17)23-15/h7-13,15,17-20H,3-6H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16-/m1/s1 346.16 71453061 CHEMBL2152443 BXGC0044999 Patriridoside G C16H24O7 BXZYVDAASBLBQM-HQHBRHBDSA-N OC[C@H]1O[C@@H](OC[C@@]23OCC(=C)[C@H]3CC=C2C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O7/c1-8-6-22-16(9(2)3-4-10(8)16)7-21-15-14(20)13(19)12(18)11(5-17)23-15/h3,10-15,17-20H,1,4-7H2,2H3/t10-,11-,12-,13+,14-,15-,16-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 328.15 71460286 CHEMBL2152445 BXGC0045000 n.a C10H16O3 BYWPUNIXQZJWRS-RSMBCMNPSA-N C[C@@H]1[C@H]2OC[C@@H]3[C@@H]1C[C@@H]([C@]3(O2)C)O InChI=1S/C10H16O3/c1-5-6-3-8(11)10(2)7(6)4-12-9(5)13-10/h5-9,11H,3-4H2,1-2H3/t5-,6+,7+,8-,9-,10-/m0/s1 184.11 71449448 CHEMBL2152452 BXGC0045001 n.a C10H16O3 BYWPUNIXQZJWRS-AIGBEWNKSA-N C[C@H]1[C@H]2OC[C@@H]3[C@@H]1C[C@@H]([C@]3(O2)C)O InChI=1S/C10H16O3/c1-5-6-3-8(11)10(2)7(6)4-12-9(5)13-10/h5-9,11H,3-4H2,1-2H3/t5-,6-,7-,8+,9+,10+/m1/s1 184.11 71456580 CHEMBL2152453 BXGC0045002 Rehmaglutoside J C30H48O18 YBTFSCSMFJNYSX-NBELZLBJSA-N OC[C@H]1O[C@@H](O[C@H]2O[C@@H](OC[C@H]3O[C@@H](O[C@@H]4OC=C[C@@H]5[C@H]4[C@@](C)(O)C[C@H]5O)[C@@H]([C@H]([C@@H]3O)O)O)C[C@H]3[C@@H]2[C@](C)(O)C[C@@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H48O18/c1-29(40)6-12(32)10-3-4-42-25(17(10)29)47-28-24(39)22(37)20(35)15(45-28)9-43-16-5-11-13(33)7-30(2,41)18(11)26(46-16)48-27-23(38)21(36)19(34)14(8-31)44-27/h3-4,10-28,31-41H,5-9H2,1-2H3/t10-,11+,12+,13-,14+,15+,16+,17+,18-,19+,20+,21-,22- 696.28 71453613 CHEMBL2177294 BXGC0045003 Rehmaglutoside K C30H48O18 YBTFSCSMFJNYSX-JWGGFEPNSA-N OC[C@H]1O[C@@H](O[C@H]2O[C@H](OC[C@H]3O[C@@H](O[C@@H]4OC=C[C@@H]5[C@H]4[C@@](C)(O)C[C@H]5O)[C@@H]([C@H]([C@@H]3O)O)O)C[C@H]3[C@@H]2[C@](C)(O)C[C@@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H48O18/c1-29(40)6-12(32)10-3-4-42-25(17(10)29)47-28-24(39)22(37)20(35)15(45-28)9-43-16-5-11-13(33)7-30(2,41)18(11)26(46-16)48-27-23(38)21(36)19(34)14(8-31)44-27/h3-4,10-28,31-41H,5-9H2,1-2H3/t10-,11+,12+,13-,14+,15+,16-,17+,18-,19+,20+,21-,22- 696.28 71453614 CHEMBL2177295 BXGC0045004 Rehmaglutoside C C30H42O17 KCPUTZOAXAJLIB-WJTAVRCFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H42O17/c1-11-19(32)21(34)23(36)28(43-11)46-25-14(40-3)7-12(8-15(25)41-4)26(38)44-16-9-30(2,39)18-13(16)5-6-42-27(18)47-29-24(37)22(35)20(33)17(10-31)45-29/h5-8,11,13,16-24,27-29,31-37,39H,9-10H2,1-4H3/t11-,13-,16+,17+,18+,19-,20+,21+,22-,23+,2 674.24 71451794 CHEMBL2177298 BXGC0045005 4-(2,4-Dimethylpent-3-En-2-Yl)-1,6,7-Trihydroxy-3-Methylxanthen-9-One C21H22O5 BFCORSRKGHOBIS-UHFFFAOYSA-N CC(=CC(c1c(C)cc(c2c1oc1cc(O)c(cc1c2=O)O)O)(C)C)C InChI=1S/C21H22O5/c1-10(2)9-21(4,5)18-11(3)6-15(24)17-19(25)12-7-13(22)14(23)8-16(12)26-20(17)18/h6-9,22-24H,1-5H3 4-(2,4-dimethylpent-3-en-2-yl)-1,6,7-trihydroxy-3-methylxanthen-9-one 354.15 44419437 50193722 CHEMBL218383 BXGC0045006 3-(Benzo[D][1,3]Dioxol-5-Yl)-N-Cyclohexylacrylamide C16H19NO3 HEVXIAMRBRLSEJ-VQHVLOKHSA-N OC(=NC1CCCCC1)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C16H19NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h6-10,13H,1-5,11H2,(H,17,18)/b9-7+ (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide 273.14 692702 50401986 CHEMBL2203918 BXGC0045007 (E)-3-(1,3-Benzodioxol-5-Yl)-1-(4-Methylpiperidin-1-Yl)Prop-2-En-1-One C16H19NO3 BIXTXZXWPUQSJC-HWKANZROSA-N CC1CCN(CC1)C(=O)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C16H19NO3/c1-12-6-8-17(9-7-12)16(18)5-3-13-2-4-14-15(10-13)20-11-19-14/h2-5,10,12H,6-9,11H2,1H3/b5-3+ (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one 273.14 680623 50401984 CHEMBL2203919 BXGC0045008 Oprea1_783471 C14H17NO3 ABPXISKFLMGPJG-UHFFFAOYSA-N O=C(c1ccc2c(c1)OCO2)N1CCCCCC1 InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2 247.12 673374 JGP 50401980 CHEMBL2203921 BXGC0045009 Caesalpinj C17H16O6 GUHDLXNWTKIBDJ-GVDBMIGSSA-N CO[C@H]1[C@]2(O)COC3=CC(=O)C=C[C@]13c1c(C2)cc(c(c1)O)O InChI=1S/C17H16O6/c1-22-15-16(21)7-9-4-12(19)13(20)6-11(9)17(15)3-2-10(18)5-14(17)23-8-16/h2-6,15,19-21H,7-8H2,1H3/t15-,16+,17+/m0/s1 316.09 71452537 CHEMBL2207727 BXGC0045010 10,11-dihydroxydracaenone C C16H14O4 MWZVKQTWQQAZKC-ZEJBCBFPSA-N O=C1C=C[C@@]23C(=C1)OCC(C2)Cc1c3cc(O)c(c1)O InChI=1S/C16H14O4/c17-11-1-2-16-7-9(8-20-15(16)5-11)3-10-4-13(18)14(19)6-12(10)16/h1-2,4-6,9,18-19H,3,7-8H2/t9?,16-/m1/s1 270.09 71450773 CHEMBL2208384 BXGC0045011 Eupatoriopicrin C20H26O6 VWJYWGYJIDQUEG-UWRPYMCXSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C\CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)\CO InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6-,15-7+/t16-,17-,18+/m1/s1 [(3aR,4R,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate 362.17 6917047 50194428 CHEMBL221283 BXGC0045012 Bruceine F C21H30O9 BGIPVDXBBKWRAU-PCALDACFSA-N CC[C@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)[C@@H](O)C=C2C InChI=1S/C21H30O9/c1-4-20-15(25)12(23)13-18(3)9(8(2)5-10(22)14(18)24)6-11-19(13,7-29-20)21(20,28)16(26)17(27)30-11/h5,9-16,22-26,28H,4,6-7H2,1-3H3/t9-,10-,11+,12+,13+,14+,15-,16-,18-,19+,20-,21-/m0/s1 426.19 76315043 CHEMBL2227687 BXGC0045013 Yadanzioside D C23H30O11 TWCMVXMQHSVIOJ-VGYYKMHRSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)[C@@H](O)C=C2C InChI=1S/C23H30O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10-18,25-28H,6-7H2,1-4H3/t10-,11-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23+/m0/s1 482.18 76318697 CHEMBL2228445 BXGC0045014 DEDYDROBRUCEINE B C23H26O11 JXTROYJRNXSSKW-XOFXNMQQSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)O)C InChI=1S/C23H26O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,12,14-18,25,27-28H,5,7H2,1-4H3/t12-,14-,15-,16-,17-,18+,21+,22-,23-/m1/s1 478.15 76315042 CHEMBL2228446 BXGC0045015 JAVANICOLIDES E C26H34O11 BVRDRHRMMWTKQW-ZBGSOLQASA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)[C@@H]([C@H]2C)O InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,11-12,14,16-21,29-31H,7-9H2,1-5H3/t11-,12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26+/m0/s1 522.21 46182897 CHEMBL2228448 BXGC0045016 JAVANICOLIDE F C30H40O13 BQLTVAOKAIIXRW-VRHCSSKCSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)[C@@H]([C@H]2C)O InChI=1S/C30H40O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,13,15,17,19-24,34-36H,9-11H2,1-7H3/b12-8+/t13-,15-,17+,19+,20+,21+,22+,23+,24-,28-,29+,30+/m0/s1 608.25 46182898 CHEMBL2228450 BXGC0045017 YADANZIGAN C26H38O14 GLBAPTKVDVXEGQ-DCGYBIAKSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@]5([C@@]2([C@@H](C3)OC(=O)[C@@H]5O)CO4)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H38O14/c1-8-4-10(38-22-15(30)14(29)13(28)11(6-27)39-22)18(32)23(2)9(8)5-12-25-7-37-24(3,19(33)16(31)17(23)25)26(25,36)20(34)21(35)40-12/h4,9-20,22,27-34,36H,5-7H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16+,17+,18+,19-,20-,22+,23-,24-,25+,26+/m0/s1 574.23 76307878 CHEMBL2228451 BXGC0045018 Thiophene-2,5-dicarbaldehyde C6H4O2S OTMRXENQDSQACG-UHFFFAOYSA-N O=Cc1ccc(s1)C=O InChI=1S/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H 139.99 587784 CHEMBL2229528 BXGC0045019 thiophene-2,5-dicarbonitrile C6H2N2S MYINLNBRJVGINA-UHFFFAOYSA-N N#Cc1ccc(s1)C#N InChI=1S/C6H2N2S/c7-3-5-1-2-6(4-8)9-5/h1-2H 133.99 140436 CHEMBL2229529 BXGC0045020 2-Thiophenecarbonitrile C5H3NS CUPOOAWTRIURFT-UHFFFAOYSA-N N#Cc1cccs1 InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H 109 66087 CHEMBL2229531 BXGC0045021 5-formylthiophene-2-carbonitrile C6H3NOS PZIFYWVUYHMYOA-UHFFFAOYSA-N O=Cc1ccc(s1)C#N InChI=1S/C6H3NOS/c7-3-5-1-2-6(4-8)9-5/h1-2,4H 136.99 12280004 CHEMBL2229532 BXGC0045022 n.a C14H12N2O2 NGXCJEVFPJQELM-UHFFFAOYSA-N COc1cccc2c1[nH]c1c2c(O)cnc1C=C InChI=1S/C14H12N2O2/c1-3-9-14-12(10(17)7-15-9)8-5-4-6-11(18-2)13(8)16-14/h3-7,16-17H,1H2,2H3 240.09 76329566 CHEMBL2229720 BXGC0045023 Astragaloside VII C47H78O19 YDELUYNKSQLCJK-MSSOKLRESA-N OC[C@H]1O[C@@H](O[C@H]2CC3[C@]4(C)CC(C([C@@]4(C)CCC43C3(C2C(C)(C)C(CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)C2(C)CCC(O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O19/c1-41(2)26(64-38-33(57)28(52)21(51)18-60-38)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(65-45)42(3,4)66-40-35(59)32(56)30(54)24(17-49)63-40)20(50)15-44(43,6)25(46)14-22(37(41)47)61-39-34(58)31(55)29(53)23(16-48)62-39/h20-40,48-59H,8-19H 946.51 24883692 BXGC0045024 Kenganthranol C C26H30O6 XIQDGAKRANNCDI-UHFFFAOYSA-N COC1c2c(CC=C(C)C)c(C)cc(c2C(=O)c2c1c1CC(Oc1cc2O)C(O)(C)C)O InChI=1S/C26H30O6/c1-12(2)7-8-14-13(3)9-16(27)22-20(14)25(31-6)21-15-10-19(26(4,5)30)32-18(15)11-17(28)23(21)24(22)29/h7,9,11,19,25,27-28,30H,8,10H2,1-6H3 5,7-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-9-methyl-10-(3-methylbut-2-enyl)-2,11-dihydro-1H-naphtho[3,2-e][1]benzofuran-6-one 438.2 11619022 CHEMBL225221 BXGC0045025 4-[(3-Hydroxy-4,5-Dimethoxyphenyl)-(3,4,5-Trimethoxyphenyl)Methyl]-3-Methyloxolan-2-One C23H28O8 AEHBVQHJSNELOD-UHFFFAOYSA-N COc1cc(cc(c1OC)O)C(C1COC(=O)C1C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(24)21(29-5)17(8-13)26-2)14-9-18(27-3)22(30-6)19(10-14)28-4/h7-10,12,15,20,24H,11H2,1-6H3 4-[(3-hydroxy-4,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one 432.18 44421674 CHEMBL225260 BXGC0045026 n.a C26H34O4 HFVKLEZASUROTL-GEBCKKKGSA-N Oc1ccc2c(c1)C[C@@H]1[C@](O2)(C)CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@@]32CCC[C@]1(C)C(=O)OC3 InChI=1S/C26H34O4/c1-23-11-7-20-24(2)9-4-10-26(20,15-29-22(24)28)19(23)8-12-25(3)21(23)14-16-13-17(27)5-6-18(16)30-25/h5-6,13,19-21,27H,4,7-12,14-15H2,1-3H3/t19-,20+,21+,23-,24+,25+,26+/m1/s1 410.25 BXGC0045027 indaquassin C C20H26O9 WPPVOFUTBNIYFS-QCAWFNPZSA-N O=C1O[C@@H]2[C@H](O)[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@](C1)(O)[C@@](C)(OC4)[C@H]([C@@H]3O)O)C)O)C InChI=1S/C20H26O9/c1-7-4-8(21)14(25)17(2)10(7)11(23)16-19-6-28-18(3,15(26)12(24)13(17)19)20(19,27)5-9(22)29-16/h4,10-16,23-27H,5-6H2,1-3H3/t10-,11-,12-,13-,14-,15+,16-,17+,18+,19+,20-/m1/s1 410.16 76330544 CHEMBL2270645 BXGC0045028 MOLUCCENSIN S C32H42O10 XOUVWJCMMFDGES-KMEHVBPESA-N COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C(CC)C)[C@]2(C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O)O InChI=1S/C32H42O10/c1-8-16(2)25(35)42-28-29(3,4)23(22(34)26(36)39-7)31(6)19-9-11-30(5)20(18(19)14-32(28,38)27(31)37)13-21(33)41-24(30)17-10-12-40-15-17/h10,12,15-16,19,22-24,28,34,38H,8-9,11,13-14H2,1-7H3/t16?,19-,22+,23-,24-,28-,30+,31+,32-/m0/s1 586.28 60200531 CHEMBL2272736 BXGC0045029 helianthoside 3 C65H106O31 AYYLWNDUOGPVDY-XARGMJFBSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O) InChI=1S/C65H106O31/c1-24-36(71)40(75)45(80)54(86-24)95-52-48(83)50(93-53-44(79)37(72)28(69)23-85-53)31(22-68)90-57(52)91-35-13-14-62(7)32(61(35,5)6)12-15-63(8)33(62)11-10-26-27-18-60(3,4)16-17-65(27,34(70)19-64(26,63)9)59(84)96-58-51(42(77)39(74)30(21-67 1382.67 44423117 CHEMBL227302 BXGC0045030 n.a C28H40O6 APUZDLZWOPKUBG-RRPNDCTPSA-N CC1=C(C)C[C@@H](OC1O)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C InChI=1S/C28H40O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-24,30-32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,24?,25+,26+,27+,28-/m1/s1 472.28 44423090 CHEMBL227443 BXGC0045031 (+/-)-discoguattine C19H19NO4 RYQZFXDNXUJJOP-UHFFFAOYSA-N COc1cc(OC)cc2c1c1c3C(C2)NCCc3cc2c1OCO2 InChI=1S/C19H19NO4/c1-21-12-5-11-6-13-16-10(3-4-20-13)7-15-19(24-9-23-15)18(16)17(11)14(8-12)22-2/h5,7-8,13,20H,3-4,6,9H2,1-2H3 325.13 14604490 CHEMBL227479 BXGC0045032 anomanolide C C28H38O8 GOPPAWBPZYOBMY-SALYPZEYSA-N O[C@@H]1C[C@@H]2[C@]([C@@]1(O)C1C[C@@]3(C[C@H]1OC(=O)[C@]3(C)O)C)(C)CC[C@H]1[C@H]2C[C@H]2O[C@]32[C@]1(C)C(=O)C=C[C@@H]3O InChI=1S/C28H38O8/c1-23-11-16(17(12-23)35-22(32)26(23,4)33)27(34)20(31)10-15-13-9-21-28(36-21)19(30)6-5-18(29)25(28,3)14(13)7-8-24(15,27)2/h5-6,13-17,19-21,30-31,33-34H,7-12H2,1-4H3/t13-,14+,15+,16?,17-,19+,20-,21-,23-,24+,25+,26+,27-,28-/m1/s1 502.26 44423050 CHEMBL227494 BXGC0045033 anomanolide B C28H40O8 YIUICDUSPHFGCI-BXVBWOAGSA-N O=C1C=C[C@@H]([C@@]2([C@@]1(C)[C@H]1CC[C@]3([C@H]([C@@H]1C[C@@H]2O)CC[C@]3(O)C1C[C@@]2(C[C@H]1OC(=O)[C@]2(C)O)C)C)O)O InChI=1S/C28H40O8/c1-23-12-17(18(13-23)36-22(32)26(23,4)33)27(34)10-8-15-14-11-21(31)28(35)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30-31,33-35H,7-13H2,1-4H3/t14-,15-,16-,17?,18+,20-,21-,23+,24-,25-,26-,27-,28+/m0/s1 504.27 44423054 CHEMBL227868 BXGC0045034 Di-O-Acetylendiandrin A C24H28O6 VOWJIFKFNBEVKN-NHCASCSRSA-N COc1cc(ccc1OC(=O)C)[C@@H]1[C@@H](C)[C@@H]([C@H]1c1ccc(c(c1)OC)OC(=O)C)C InChI=1S/C24H28O6/c1-13-14(2)24(18-8-10-20(30-16(4)26)22(12-18)28-6)23(13)17-7-9-19(29-15(3)25)21(11-17)27-5/h7-14,23-24H,1-6H3/t13-,14-,23-,24-/m0/s1 [4-[(1R,2R,3S,4S)-2-(4-acetyloxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenyl] acetate 412.19 16756781 50216280 CHEMBL228655 BXGC0045035 Abyssinoflavanone Vii C25H28O6 FZUJHUDJFJCWMT-BPARTEKVSA-N CC(=CCc1cc(cc(c1O)CC(C(=C)C)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H28O6/c1-13(2)5-6-15-7-16(8-17(25(15)30)9-19(27)14(3)4)22-12-21(29)24-20(28)10-18(26)11-23(24)31-22/h5,7-8,10-11,19,22,26-28,30H,3,6,9,12H2,1-2,4H3/t19?,22-/m0/s1 (2S)-5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 424.19 16737250 50212393 CHEMBL229220 BXGC0045036 feruloylpodospermic acid B C35H36O15 CHVRYEGIZNIRGU-BWRYJUKNSA-N COc1cc(/C=C/C(=O)O[C@@H]2C[C@](OC(=O)CCc3ccc(c(c3)O)O)(C[C@H]([C@H]2OC(=O)CCc2ccc(c(c2)O)O)O)C(=O)O)ccc1O InChI=1S/C35H36O15/c1-47-28-16-21(4-10-24(28)38)6-11-30(42)48-29-18-35(34(45)46,50-32(44)13-7-20-3-9-23(37)26(40)15-20)17-27(41)33(29)49-31(43)12-5-19-2-8-22(36)25(39)14-19/h2-4,6,8-11,14-16,27,29,33,36-41H,5,7,12-13,17-18H2,1H3,(H,45,46)/b11-6+/t27-,29-, 696.21 44424298 CHEMBL229899 BXGC0045037 n.a C17H24O4 XITNBSAHLJLWEN-LBPRGKRZSA-N COc1cc2CCCCCCC[C@@H](OC(=O)c2c(c1)O)C InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(20-2)11-15(18)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1 292.17 BXGC0045038 n.a C75H124N14O17 ALXLPJFIZHADTG-RZOAWTJHSA-N NCCC[C@@H](C(=N[C@@H](C(=N[C@@H]1[C@H](C)OC(=O)[C@@H](N=C(O)/C(=C/C)/N=C([C@@H](N=C([C@H](N=C([C@H](N=C1O)[C@H](CC)C)O)C(C)C)O)Cc1ccccc1)O)C(C)C)O)[C@H](CC)C)O)N=C([C@H]1CCCN1C(=O)[C@@H](C(C)C)N=C([C@H](C(C)C)N=C([C@H]([C@H](O)C)N=C([C@@H](C(C)C)N=C(CCCC( InChI=1S/C75H124N14O17/c1-20-43(14)58(70(100)88-61-46(17)106-74(104)57(42(12)13)84-62(92)48(22-3)77-64(94)50(37-47-29-24-23-25-30-47)79-66(96)54(39(6)7)81-69(99)59(44(15)21-2)86-72(61)102)85-63(93)49(31-27-35-76)78-65(95)51-32-28-36-89(51)73(103)56(41(10) 1492.93 46878643 CHEMBL2304285 BXGC0045039 4-Hydroxy-2-(2-Hydroxypropan-2-Yl)-9-((S)-1-Hydroxypropyl)-5-(2-Methylbutanoyl)-2H-Furo[2,3-F]Chromen-7(3H)-One C22H28O7 SQQGGJWEISSOFM-AWAWDMARSA-N CCC(C(=O)c1c(O)c2CC(Oc2c2c1oc(=O)cc2[C@H](CC)O)C(O)(C)C)C InChI=1S/C22H28O7/c1-6-10(3)18(25)17-19(26)12-8-14(22(4,5)27)28-20(12)16-11(13(23)7-2)9-15(24)29-21(16)17/h9-10,13-14,23,26-27H,6-8H2,1-5H3/t10?,13-,14?/m0/s1 4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylbutanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one 404.18 11589499 CHEMBL2311548 BXGC0045040 5,7-Dihydroxy-4-[(1S)-1-Hydroxypropyl]-8-(2-Methylbutanoyl)-6-(3-Methylbut-2-Enyl)Chromen-2-One C22H28O6 LVYGPLHUPURZDF-CVRLYYSRSA-N CCC(C(=O)c1c(O)c(CC=C(C)C)c(c2c1oc(=O)cc2[C@H](CC)O)O)C InChI=1S/C22H28O6/c1-6-12(5)19(25)18-21(27)13(9-8-11(3)4)20(26)17-14(15(23)7-2)10-16(24)28-22(17)18/h8,10,12,15,23,26-27H,6-7,9H2,1-5H3/t12?,15-/m0/s1 5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one 388.19 10023167 CHEMBL2312454 BXGC0045041 n.a C43H66O7 RQNQRJYBGOLVRS-TVKQRKNISA-N CCCCCCCCCCCCCCCC(=O)Oc1c(C/C=C(/CCC=C(C)C)\C)c(O)c2c(c1C(=O)C(CC)C)oc(=O)cc2C(CC)O InChI=1S/C43H66O7/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-26-36(45)49-42-33(28-27-31(6)25-23-24-30(4)5)41(48)38-34(35(44)10-3)29-37(46)50-43(38)39(42)40(47)32(7)9-2/h24,27,29,32,35,44,48H,8-23,25-26,28H2,1-7H3/b31-27+ 694.48 71716724 CHEMBL2312455 BXGC0045042 n.a C65H106O29 WKSBRIPQQJDVOR-NSPTYMJMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)[C@H]([C@@H]3O)O)CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O InChI=1S/C65H106O29/c1-11-26(2)54(83)93-50-41(72)33(24-85-56-47(78)44(75)39(70)31(22-67)89-56)90-58(49(50)80)92-36-15-16-62(8)34(61(36,6)7)14-17-64(10)35(62)13-12-28-29-20-60(4,5)52(81)53(82)65(29,19-18-63(28,64)9)25-86-59-51(94-57-48(79)42(73)37(68)27(3) 1350.68 71720368 CHEMBL2313344 BXGC0045043 n.a C63H98O24 GBOBPCWXRIERFR-HQTXEZGNSA-N CC/C(=C/C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1OC(=O)/C=C(\CC)/C)C)O[C@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)[C@H](O)[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](C(=O)OC)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H InChI=1S/C63H98O24/c1-15-28(3)23-38(67)83-46-30(5)79-56(45(74)47(46)84-39(68)24-29(4)16-2)87-52-53(80-31(6)66)63(27-65)33(25-58(52,7)8)32-17-18-36-60(11)21-20-37(59(9,10)35(60)19-22-61(36,12)62(32,13)50(75)51(63)76)82-57-49(43(72)42(71)48(85-57)54(77)78-1 1238.64 71719152 CHEMBL2313345 BXGC0045044 3-O-(2-O-Beta-D-Glucopyranosyl)-(6-O-Methyl)-Beta-D-Glucuronopyranosyl-21,22-Di-O-Angeloy-R1-Barrigenol C53H82O19 DVMBKVOKOFYOMP-NJLDKKLGSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H82O19/c1-13-24(3)43(63)71-41-42(72-44(64)25(4)14-2)53(23-55)27(21-48(41,5)6)26-15-16-30-50(9)19-18-31(49(7,8)29(50)17-20-51(30,10)52(26,11)39(61)40(53)62)68-47-38(35(59)34(58)37(69-47)45(65)66-12)70-46-36(60)33(57)32(56)28(22-54)67-46/h13-15, methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihy 1022.55 71574224 CHEMBL2313346 BXGC0045045 (3-O-Beta-D-Glucopyranosyl(1->6)[Alpha-L-Arabinofuranosy(1->2)]-Beta-D-Glucopyranosyl-21,22-Di-O-Angeloyl-R1-Barringenol C57H90O22 RROOJJQJLKNDOG-MUSQCIEOSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)[C@@H](O)[C@H]([C@@]1([C@H]2CC(C)(C)[C@H]([C@@H]1OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/ InChI=1S/C57H90O22/c1-12-25(3)47(70)78-45-46(79-48(71)26(4)13-2)57(24-60)28(20-52(45,5)6)27-14-15-33-54(9)18-17-34(53(7,8)32(54)16-19-55(33,10)56(27,11)43(68)44(57)69)76-51-42(77-50-40(66)36(62)30(22-59)74-50)39(65)37(63)31(75-51)23-72-49-41(67)38(64)35(6 [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dihydroxy-4a-( 1126.59 71574223 CHEMBL2313347 BXGC0045046 n.a C65H106O29 JWVDWATXDMOTGW-SONRVINNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H]([C@@H]([C@H]6O)O)O)[C@H]([C@@H]([C@H]5OC(=O)/C(=C\C)/C)O)O)[C@@H]3CC([C@H]([C@@H]4O)O)(C)C)C)[C@@H]([C@H]([C@@H] InChI=1S/C65H106O29/c1-11-26(2)54(83)93-51-46(77)41(72)33(24-85-56-48(79)44(75)39(70)31(22-67)89-56)91-59(51)92-36-15-16-62(8)34(61(36,6)7)14-17-64(10)35(62)13-12-28-29-20-60(4,5)52(81)53(82)65(29,19-18-63(28,64)9)25-86-58-50(94-57-49(80)42(73)37(68)27(3) 1350.68 57337699 CHEMBL2313348 BXGC0045047 schisphenin A C28H36O9 OYEBDFXJPSZPAU-MOROAYOKSA-N C/C=C(/C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc(c(c2OC)OC)O)OC)OC)\C InChI=1S/C28H36O9/c1-10-14(2)27(30)37-26-17-13-19(32-5)23(34-7)25(36-9)21(17)20-16(11-15(3)28(26,4)31)12-18(29)22(33-6)24(20)35-8/h10,12-13,15,26,29,31H,11H2,1-9H3/b14-10+/t15-,26-,28-/m0/s1 516.24 71566721 CHEMBL2313595 BXGC0045048 Altissinol B C25H34O9 WGNVNSPRXOUTKL-WCZQPVQQSA-N CCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1C(=C)[C@@H](O)[C@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)C InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,13-19,22,26-28,31H,4,6,8-9H2,1-3,5H3/t10?,13-,14-,15+,16+,17+,18+,19+,22+,23+,24-,25+/m0/s1 478.22 71519984 CHEMBL2314659 BXGC0045049 Chaparrolide C20H30O6 KBORUIMKALHADL-DXKQOFSOSA-N O=C1O[C@@H]2C[C@H]3[C@H](C)C[C@@H]([C@H]([C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)[C@@H](C3=O)O)C)C)O)O InChI=1S/C20H30O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,15,17-18,21,23,25H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,15+,17+,18-,19-,20+/m1/s1 366.2 441792 CHEMBL2314661 BXGC0045050 Shinjulactone C C20H22O7 QUDGSOQXSJGXMH-ILQOJDIVSA-N OC[C@]12[C@@H]3OC(=O)C[C@H]1C1([C@@]4(C3)[C@]3([C@@H]2C(=O)[C@@]1([C@@]3(O)C(=O)C=C4C)O)C)C InChI=1S/C20H22O7/c1-8-4-10(22)19(25)16(3)13-14(24)20(19,26)15(2)9-5-12(23)27-11(6-18(8,15)16)17(9,13)7-21/h4,9,11,13,21,25-26H,5-7H2,1-3H3/t9-,11+,13-,15?,16+,17+,18-,19+,20+/m0/s1 374.14 CHEMBL2314662 BXGC0045051 Altissinol A C30H38O12 SVVNBEJHMASBLJ-HARZPQNQSA-N C/C=C(\C(=O)OCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1C(=C)[C@@H](O)[C@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)(CC)O)/C InChI=1S/C30H38O12/c1-7-13(3)23(34)39-11-28(37,8-2)26(36)42-20-19-15(5)21(32)30(38)25-27(6)16(14(4)9-17(31)22(27)33)10-18(41-24(20)35)29(19,25)12-40-30/h7,9,16,18-22,25,32-33,37-38H,5,8,10-12H2,1-4,6H3/b13-7-/t16-,18+,19+,20+,21+,22+,25+,27+,28?,29-,30+/m 590.24 71519983 CHEMBL2314663 BXGC0045052 Nuciferine N-Oxide C19H21NO3 SAWSWZQULQPSLR-IWPPFLRJSA-N COc1cc2CCN(=O)([C@H]3c2c(c1OC)c1ccccc1C3)C InChI=1S/C19H21NO3/c1-20(21)9-8-13-11-16(22-2)19(23-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-,20?/m1/s1 (6aR)-1,2-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium 311.15 71720427 CHEMBL2316498 BXGC0045053 2-Methoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline C18H19NO UVNXQKRQDGRTSE-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1)c1ccccc1C3)C InChI=1S/C18H19NO/c1-19-8-7-13-9-14(20-2)11-16-15-6-4-3-5-12(15)10-17(19)18(13)16/h3-6,9,11,17H,7-8,10H2,1-2H3 2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 265.15 71716168 CHEMBL2316503 BXGC0045054 1-Benzyl-2-Methyl-3,4-Dihydro-1H-Isoquinoline C17H19N VKRKVLLLTIHDEF-UHFFFAOYSA-N CN1CCc2c(C1Cc1ccccc1)cccc2 InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3 1-benzyl-2-methyl-3,4-dihydro-1H-isoquinoline 237.15 440630 CHEMBL2316504 BXGC0045055 velutinoside III C42H58O24 HHUJWIFTKLKKSE-ORAGUUTESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)OC)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2OC[C@H]([C@H]([C@@H]2O)O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H58O24/c1-17-28(48)32(52)38(66-40-33(53)29(49)22(46)15-59-40)42(61-17)65-37-35(55)41(58-11-10-19-5-8-23(56-2)21(45)12-19)63-26(16-60-39-34(54)31(51)30(50)25(14-43)62-39)36(37)64-27(47)9-6-18-4-7-20(44)24(13-18)57-3/h4-9,12-13,17,22,25-26,28-46 946.33 44429869 CHEMBL231869 BXGC0045056 Murrayamine-B C24H27NO2 PCARJFWVFUEFLY-UHFFFAOYSA-N COc1cccc2c1[nH]c1c2cc(c2c1C=CC(O2)(C)CCC=C(C)C)C InChI=1S/C24H27NO2/c1-15(2)8-7-12-24(4)13-11-18-21-19(14-16(3)23(18)27-24)17-9-6-10-20(26-5)22(17)25-21/h6,8-11,13-14,25H,7,12H2,1-5H3 10-methoxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole 361.2 14892675 CHEMBL2323763 BXGC0045057 n.a C23H25NO2 YDUWCKHQORLZSO-QZMQVMSPSA-N Oc1ccc2c(c1)n1c3c2cc(c2c3[C@H]3[C@H](C1(C)C)CC[C@@](C3)(O2)C)C InChI=1S/C23H25NO2/c1-12-9-15-14-6-5-13(25)10-18(14)24-20(15)19-16-11-23(4,26-21(12)19)8-7-17(16)22(24,2)3/h5-6,9-10,16-17,25H,7-8,11H2,1-4H3/t16-,17-,23+/m1/s1 347.19 71717470 CHEMBL2323767 BXGC0045058 6'-glucosyl-martynoside C37H50O20 FXFHFOSEURHWMO-JZULCJQESA-N OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)OC)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+ 814.29 44429858 CHEMBL233094 BXGC0045059 lamiophlomiside C36H48O19 UMADJYFWGWTKSA-SMPKIETKSA-N COc1cc(CCO[C@@H]2O[C@H](CO[C@H]3OCC([C@@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-21(39)23(13-19)48-3)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)22(12-18)47-2/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+/t1 784.28 44429864 CHEMBL233095 BXGC0045060 (E)-3-{(2,3-Trans)-2-(4-Hydroxy-3-Methoxyphenyl)-3-Hydroxymethyl-2,3-Dihydrobenzo[B][1,4]Dioxin-6-Yl}-N-(4-Hydroxyphenethyl)Acrylamide C27H27NO7 SUSRJKSSWXDFKP-WSHYROQVSA-N OC[C@H]1Oc2cc(/C=C/C(=NCCc3ccc(cc3)O)O)ccc2O[C@@H]1c1ccc(c(c1)OC)O InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)/b11-5+/t25-,27-/m1/s1 (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 477.18 71524305 CHEMBL2331613 BXGC0045061 Perviridisin A C36H42N2O9 ZPZIOXSKRNWLQT-YFLBEWKFSA-N OC/C=C(/C(=NCCCCN=C([C@H]1[C@H](c2ccccc2)[C@]2(C([C@@]1(Oc1c2c(OC)cc(c1)OC)c1ccc(cc1)OC)O)O)O)O)\C InChI=1S/C36H42N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(43)30-27(46-4)20-26(45-3)21-28(30)47-36(31,34(35)42)24-12-14-25(44-2)15-13-24/h5-7,10-16,20-21,29,31,34,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)(H,38,41)/b22-16+/t29-,3 646.29 71664735 CHEMBL2331814 BXGC0045062 8B-O-Methylrocaglaol C27H28O6 OLHDAACFTXKKEU-CYUUXAIJSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(OC)[C@@H](C[C@H]1c1ccccc1)O)c(OC)cc(c3)OC InChI=1S/C27H28O6/c1-29-19-12-10-18(11-13-19)26-21(17-8-6-5-7-9-17)16-24(28)27(26,32-4)25-22(31-3)14-20(30-2)15-23(25)33-26/h5-15,21,24,28H,16H2,1-4H3/t21-,24+,26-,27+/m0/s1 448.19 21670100 CHEMBL2331822 BXGC0045063 Rel-Khayseneganin H C30H38O12 LTIVEUMKJFYIQE-MWCMIAJJSA-N COC(=O)[C@@H]([C@H]1[C@]2(C)C[C@]3([C@]1(C)[C@H]1CC[C@@]4([C@@]5([C@@]1([C@H]3[C@@]([C@H]2O)(OC)O5)O)CC(=O)O[C@H]4c1ccoc1)C)OC(=O)C)O InChI=1S/C30H38O12/c1-14(31)41-27-13-24(2)19(18(33)21(34)37-5)26(27,4)16-7-9-25(3)20(15-8-10-39-12-15)40-17(32)11-28(25)29(16,36)22(27)30(38-6,42-28)23(24)35/h8,10,12,16,18-20,22-23,33,35-36H,7,9,11,13H2,1-6H3/t16-,18-,19+,20+,22+,23+,24+,25+,26-,27+,28-, 590.24 71720626 CHEMBL2332193 BXGC0045064 7-Oxokhivorin C30H38O9 IKFXPERBVFYFMS-VUUTWSBUSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@@H]3c1ccoc1)C)(C)C InChI=1S/C30H38O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-19,21-24H,8,10,12-13H2,1-7H3/t18-,19+,21-,22+,23-,24-,27+,28-,29+,30-/m1/s1 542.25 71718205 CHEMBL2332196 BXGC0045065 Protocatechuic acid 4-glucoside C13H16O9 HFFREILXLCWCQH-BZNQNGANSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(12(19)20)3-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1 3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 316.08 91309592 BXGC0045066 2-Oxo-4beta-(3-furyl)-4abeta,7,9,9-tetramethyl-6beta,10alpha-diacetoxy-7beta,11beta-carbonyl-11-hydroxy-1,2,4,4a,5,6,6abeta,7,8,9,10,11,12bbeta-tridecahydro-3-oxacycloocta[a]naphthalene-8beta-acetic acid methyl ester C31H38O11 JKLCUPWPSAVXMO-VAAZOPOBSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(C(=O)[C@]1(C)[C@H]1[C@H](OC(=O)C)C[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)O InChI=1S/C31H38O11/c1-15(32)40-20-13-29(5)19(10-23(35)42-25(29)17-8-9-39-14-17)18-12-31(37)26(36)30(6,24(18)20)21(11-22(34)38-7)28(3,4)27(31)41-16(2)33/h8-9,12,14,19-21,24-25,27,37H,10-11,13H2,1-7H3/t19-,20+,21-,24+,25-,27-,29+,30-,31-/m0/s1 586.24 44470604 CHEMBL2332198 BXGC0045067 Methyl Ivorensate C27H34O8 DPBKKUVQRJSGOO-GVNGGTBCSA-N COC(=O)C[C@@H]1C(C)(C)OC(=O)C[C@H]2[C@@]1(C)[C@@H]1CC[C@]3([C@](O2)(C1=C)CC(=O)O[C@H]3c1cocc1)C InChI=1S/C27H34O8/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-19-12-21(29)35-24(2,3)18(26(17,19)5)11-20(28)31-6/h8,10,14,17-19,23H,1,7,9,11-13H2,2-6H3/t17-,18-,19+,23+,25-,26+,27-/m1/s1 486.23 71720629 CHEMBL2332205 BXGC0045068 12-Hydroxycurcumenol C15H22O3 DEZWKBHSCPUCDO-NZLQWCMJSA-N OC/C(=C/1\C[C@]23O[C@]1(O)C=C([C@@H]3CC[C@@H]2C)C)/C InChI=1S/C15H22O3/c1-9-6-15(17)13(10(2)8-16)7-14(18-15)11(3)4-5-12(9)14/h6,11-12,16-17H,4-5,7-8H2,1-3H3/b13-10+/t11-,12-,14-,15+/m0/s1 250.16 71578718 CHEMBL2332422 BXGC0045069 Heyneanone A C15H24O4 AGMVUQMPIYDZOG-LSLMRWIDSA-N O[C@H]1CC[C@](C)(O)[C@H](O)CC(=C(C)C)C(=O)/C=C\1/C InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/b10-7-/t12-,14+,15-/m0/s1 (2Z,4S,7S,8R)-4,7,8-trihydroxy-3,7-dimethyl-10-propan-2-ylidenecyclodec-2-en-1-one 268.17 71578079 CHEMBL2332437 BXGC0045070 Heyneanone B C15H24O4 AGMVUQMPIYDZOG-PVPCMPRFSA-N O[C@H]1CC[C@@](C)(O)[C@H](O)CC(=C(C)C)C(=O)/C=C\1/C InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/b10-7-/t12-,14+,15+/m0/s1 268.17 71578637 CHEMBL2332438 BXGC0045071 Heyneanones C C15H24O4 AGMVUQMPIYDZOG-HOHRPOLTSA-N O[C@@H]1CC[C@](C)(O)[C@H](O)CC(=C(C)C)C(=O)/C=C\1/C InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/b10-7-/t12-,14-,15+/m1/s1 (2Z,4R,7S,8R)-4,7,8-trihydroxy-3,7-dimethyl-10-propan-2-ylidenecyclodec-2-en-1-one 268.17 71578080 CHEMBL2332439 BXGC0045072 n.a C27H30O16 QYRJNVCANQPMCH-BRRCEIDXSA-N Oc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C27H30O16/c1-8-15(30)20(35)22(37)26(40-8)39-7-13-17(32)21(36)23(38)27(42-13)43-25-19(34)14-12(6-11(29)16(31)18(14)33)41-24(25)9-2-4-10(28)5-3-9/h2-6,8,13,15,17,20-23,26-33,35-38H,7H2,1H3/t8-,13-,15-,17-,20+,21+,22+,23-,26+,27+/m1/s1 610.15 44429734 CHEMBL233291 BXGC0045073 n.a C26H34O11 GAYKAIAESJROGN-JJFAMHGWSA-N OC[C@@H]1[C@@H](CO[C@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O11/c1-33-19-9-14(4-5-17(19)29)25-16(10-27)15(12-35-25)7-13-3-6-18(20(8-13)34-2)36-26-24(32)23(31)22(30)21(11-28)37-26/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3/t15-,16-,21+,22+,23-,24+,25+,26+/m1/s1 522.21 44429873 CHEMBL233297 BXGC0045074 Withawrightolide C28H38O5 RWZUJIPMFKTTKN-LWNWQIFTSA-N O=C1O[C@@H]2C[C@@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]23[C@]1(C)C(=O)C[C@@H]3C2)O InChI=1S/C28H38O5/c1-14-24(31)33-21-12-26(14,3)32-13-17(21)19-6-5-18-16-10-23(30)28-11-15(28)9-22(29)27(28,4)20(16)7-8-25(18,19)2/h15-21,23,30H,1,5-13H2,2-4H3/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-,27+,28-/m1/s1 454.27 71719425 CHEMBL2333165 BXGC0045075 Withametelin C28H36O4 QUGZOXCXHGEACS-FIPVAASQSA-N O=C1O[C@@H]2C[C@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2 InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18-,19-,20-,21+,22-,23+,26-,27-,28-/m0/s1 (1R,5S,8R)-8-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one 436.26 71718229 CHEMBL2333167 BXGC0045076 Kravanhin D C20H32O3 KTDOLCHRZYHEBZ-KCDHOOEKSA-N OCCC1=CC[C@H]2[C@](C1O)(C)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C20H32O3/c1-18(2)9-5-10-19(3)14-7-6-13(8-11-21)17(23)20(14,4)16(22)12-15(18)19/h6,14-15,17,21,23H,5,7-12H2,1-4H3/t14-,15+,17?,19-,20-/m1/s1 320.24 71718232 CHEMBL2333383 BXGC0045077 Withametelin O C28H38O6 QDXNBCJROMNCKV-YAZLIRBPSA-N O=C1O[C@@H]2C[C@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O InChI=1S/C28H38O6/c1-15-24(31)34-21-13-26(15,3)33-14-17(21)19-8-7-18-16-12-23(30)28(32)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23,30,32H,1,7-14H2,2-4H3/t16-,17-,18-,19+,20-,21+,23+,25-,26-,27-,28-/m0/s1 (1R,5S,8R)-8-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one 470.27 71716989 CHEMBL2333591 BXGC0045078 Withametelin F C28H36O5 TWSTVCZSHMUIOQ-ZPRSOMTPSA-N O=C1O[C@@H]2C[C@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3)O2 InChI=1S/C28H36O5/c1-15-24(30)32-21-13-26(15,3)31-14-17(21)19-8-7-18-16-12-23-28(33-23)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23H,1,7-14H2,2-4H3/t16-,17-,18-,19+,20-,21+,23+,25-,26-,27-,28+/m0/s1 452.26 71718234 CHEMBL2333592 BXGC0045079 gramniphenol B C21H24O6 PVXVSEZGIGQQGX-BQYQJAHWSA-N C/C=C/c1cc(OC)c(cc1C(=O)c1cc(OC)c(c(c1)OC)OC)OC InChI=1S/C21H24O6/c1-7-8-13-9-16(23-2)17(24-3)12-15(13)20(22)14-10-18(25-4)21(27-6)19(11-14)26-5/h7-12H,1-6H3/b8-7+ 372.16 71578158 CHEMBL2333782 BXGC0045080 Songaricalarin B C25H36O8 QDBZIKDKBOCSPO-QFKYJAFMSA-N CC/C(=C/C(=O)O[C@H]1C(=C)[C@@H]2C[C@@H]([C@@H]([C@H]2[C@@H]([C@H]1O)[C@]1(C)OC1)[C@@H](OC(=O)C)C)OC(=O)C)/C InChI=1S/C25H36O8/c1-8-12(2)9-19(28)33-24-13(3)17-10-18(32-16(6)27)20(14(4)31-15(5)26)21(17)22(23(24)29)25(7)11-30-25/h9,14,17-18,20-24,29H,3,8,10-11H2,1-2,4-7H3/b12-9+/t14-,17-,18-,20-,21-,22-,23+,24-,25+/m0/s1 464.24 71719446 CHEMBL2334362 BXGC0045081 Songaricalarin C C31H45ClO9 IUPCAKPGHKSLTM-IDZHRBHZSA-N CC/C(=C/C(=O)O[C@@H]1[C@H](OC(=O)C(CC)C)[C@H]([C@H]2[C@H]([C@@]1(O)CCl)[C@H](OC(=O)C(CC)C)C(=O)/C/2=C/C)[C@]1(C)OC1)/C InChI=1S/C31H45ClO9/c1-9-16(5)13-20(33)39-27-26(41-29(36)18(7)11-3)22(30(8)15-38-30)21-19(12-4)24(34)25(23(21)31(27,37)14-32)40-28(35)17(6)10-2/h12-13,17-18,21-23,25-27,37H,9-11,14-15H2,1-8H3/b16-13+,19-12+/t17?,18?,21-,22-,23-,25-,26+,27+,30+,31-/m0/s1 596.28 71658514 CHEMBL2334363 BXGC0045082 Songaricalarin D C26H36O5 KDKWABUYLAYHFO-OGWQZUEXSA-N CC/C(=C/C(=O)O[C@@H]1C[C@@H](C(=C)C)[C@H]2[C@H](C1=C)[C@H](OC(=O)C(CC)C)C(=O)/C/2=C/C)/C InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,16,19-20,22-23,25H,4,8-10,13H2,1-3,5-7H3/b15-12+,18-11+/t16?,19-,20+,22-,23-,25-/m0/s1 428.26 71658515 CHEMBL2334364 BXGC0045083 Songaricalarin E C28H40O8 RKAGQEAKHTWMEU-QEHBDXIUSA-N CCC(C(=O)O[C@H]1[C@@H](OC(=O)/C=C(/CC)\C)C(=C)[C@H]2[C@H]([C@@H]1[C@@]1(C)CO1)[C@@H]([C@@H](OC(=O)C)C)C(=O)C2)C InChI=1S/C28H40O8/c1-9-14(3)11-21(31)35-25-16(5)19-12-20(30)22(17(6)34-18(7)29)23(19)24(28(8)13-33-28)26(25)36-27(32)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11+/t15?,17-,19-,22-,23-,24-,25-,26+,28+/m0/s1 504.27 71719447 CHEMBL2334365 BXGC0045084 (1S,3Z,3aalpha,7abeta)-2-Oxo-3-ethylidene-4alpha-isopropyl-7-methyleneoctahydro-1H-indene-1alpha,6beta-diol 1-(2-methylbutanoate)6-[(E)-3-methyl-2-pentenoate] C26H38O5 XTQQLVJPORCMAK-OGWQZUEXSA-N CC/C(=C/C(=O)O[C@@H]1C[C@@H](C(C)C)[C@H]2[C@H](C1=C)[C@H](OC(=O)C(CC)C)C(=O)/C/2=C/C)/C InChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11+/t16?,19-,20+,22-,23-,25-/m0/s1 430.27 71718849 CHEMBL2334777 BXGC0045085 n.a C30H42O10 ILFZQXKYSBPJNP-CVWPPZQISA-N CCC(C(=O)O[C@H]1[C@@H](OC(=O)/C=C(/C(OC(=O)C)C)\C)C(=C)[C@H]2[C@H]([C@@H]1[C@]1(C)OC1)[C@@H]([C@H](OC(=O)C)C)C(=O)C2)C InChI=1S/C30H42O10/c1-10-14(2)29(35)40-28-26(30(9)13-36-30)25-21(12-22(33)24(25)18(6)38-20(8)32)16(4)27(28)39-23(34)11-15(3)17(5)37-19(7)31/h11,14,17-18,21,24-28H,4,10,12-13H2,1-3,5-9H3/b15-11+/t14?,17?,18-,21+,24+,25+,26+,27+,28-,30-/m1/s1 562.28 71717007 CHEMBL2334778 BXGC0045086 Songaricalarin A C28H42O9 ABZABIRGUJABNL-BBQIEXHJSA-N CC/C(=C/C(=O)O[C@H]1C(=C)[C@@H]2[C@H](O)[C@@H]([C@@H]([C@H]2[C@@H]([C@H]1O)[C@]1(C)OC1)[C@@H](OC(=O)C)C)OC(=O)C(CC)C)/C InChI=1S/C28H42O9/c1-9-13(3)11-18(30)36-25-15(5)19-21(22(24(25)32)28(8)12-34-28)20(16(6)35-17(7)29)26(23(19)31)37-27(33)14(4)10-2/h11,14,16,19-26,31-32H,5,9-10,12H2,1-4,6-8H3/b13-11+/t14?,16-,19-,20+,21-,22-,23-,24+,25-,26+,28+/m0/s1 522.28 71717008 CHEMBL2334779 BXGC0045087 microgrewiapine B C17H29NO2 LZZRCKFXUQNNGN-HXHJOQRJSA-N CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@@H](N1(=O)C)C)O InChI=1S/C17H29NO2/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16,3)20/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17+,18?/m0/s1 279.22 71578971 CHEMBL2334869 BXGC0045088 microgrewiapine C C17H29NO2 LZZRCKFXUQNNGN-PZIHOPEQSA-N CCCC/C=C/C=C/C=C/[C@@H]1CC[C@@H]([C@@H](N1(=O)C)C)O InChI=1S/C17H29NO2/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16,3)20/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17-,18?/m0/s1 279.22 71578972 CHEMBL2334870 BXGC0045089 Microgrewiapine A 3-Acetate C19H31NO2 JMQLJAPSKRBPMT-YFKNEZHJSA-N CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@@H](N1C)C)OC(=O)C InChI=1S/C19H31NO2/c1-5-6-7-8-9-10-11-12-13-18-14-15-19(22-17(3)21)16(2)20(18)4/h8-13,16,18-19H,5-7,14-15H2,1-4H3/b9-8+,11-10+,13-12+/t16-,18+,19+/m0/s1 305.24 71578973 CHEMBL2334873 BXGC0045090 Ceramicine E C27H32O7 PMTSZEDSTPUOTP-QWWQISINSA-N CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)C3=CC[C@H]([C@]3(C)CC[C@@H]2[C@@]2([C@@H]1[C@@]1(CO1)[C@H]1[C@@H](C2=O)O1)C)c1cocc1 InChI=1S/C27H32O7/c1-13(28)33-18-20-26(4,22(30)19-23(34-19)27(20)12-32-27)17-7-9-24(2)15(14-8-10-31-11-14)5-6-16(24)25(17,3)21(18)29/h6,8,10-11,15,17-21,23,29H,5,7,9,12H2,1-4H3/t15-,17-,18+,19+,20+,21+,23+,24-,25-,26+,27-/m0/s1 468.21 51041019 CHEMBL2335023 BXGC0045091 Ceramicine J C26H32O5 WETZKRVINBGRBT-CESHVPDDSA-N O=C1C[C@H]([C@]2([C@@H]1[C@]1(C)[C@H](O)[C@@H]3OC[C@]4([C@H]3[C@]([C@H]1CC2)(C)C(=O)C=C4)C)C)c1cocc1 InChI=1S/C26H32O5/c1-23-8-6-18(28)25(3)17-5-9-24(2)15(14-7-10-30-12-14)11-16(27)20(24)26(17,4)22(29)19(21(23)25)31-13-23/h6-8,10,12,15,17,19-22,29H,5,9,11,13H2,1-4H3/t15-,17+,19+,20+,21-,22+,23-,24-,25-,26+/m0/s1 424.22 71717014 CHEMBL2335028 BXGC0045092 Ceramicine K C26H32O6 XLHWCQAKDXPQEB-ZFOFYTLHSA-N CC(=O)O[C@H]1C=CC(=O)[C@]2([C@H]1[C@@H](O)[C@@H](O)[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@H]2c1cocc1)C)C)C InChI=1S/C26H32O6/c1-14(27)32-17-6-8-20(28)26(4)19-9-11-24(2)16(15-10-12-31-13-15)5-7-18(24)25(19,3)23(30)22(29)21(17)26/h6-8,10,12-13,16-17,19,21-23,29-30H,5,9,11H2,1-4H3/t16-,17-,19-,21+,22+,23+,24-,25-,26-/m0/s1 440.22 71720689 CHEMBL2335029 BXGC0045093 Ceramicine L C25H32O5 ZYWHPZZHPATFAR-MIWZOCFRSA-N O[C@H]1[C@@H](O)[C@@]2(C)C3=CC[C@H]([C@]3(C)CC[C@@H]2[C@@]2([C@@H]1[C@](C)(O)C=CC2=O)C)c1cocc1 InChI=1S/C25H32O5/c1-22-10-7-17-24(3,16(22)6-5-15(22)14-9-12-30-13-14)21(28)19(27)20-23(2,29)11-8-18(26)25(17,20)4/h6,8-9,11-13,15,17,19-21,27-29H,5,7,10H2,1-4H3/t15-,17-,19+,20-,21+,22-,23+,24-,25-/m0/s1 412.22 71718852 CHEMBL2335030 BXGC0045094 n.a C28H36O4 HEAAUDFSVSNHTF-JODQAKCKSA-N CCO[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C InChI=1S/C28H36O4/c1-6-31-24-22-23-25(2,16-32-22)12-10-21(29)28(23,5)20-9-13-26(3)18(17-11-14-30-15-17)7-8-19(26)27(20,24)4/h8,10-12,14-15,18,20,22-24H,6-7,9,13,16H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1 436.26 71567277 CHEMBL2335031 BXGC0045095 n.a C17H21Br3O5 QMIYKLOJFDAYFZ-JQJKDWSMSA-N BrC=C=C[C@@H]1C[C@H]2C=C[C@@](O2)(O)[C@H](C[C@H]([C@@H]([C@@H](O1)C)Br)OC(=O)C)Br InChI=1S/C17H21Br3O5/c1-10-16(20)14(24-11(2)21)9-15(19)17(22)6-5-13(25-17)8-12(23-10)4-3-7-18/h4-7,10,12-16,22H,8-9H2,1-2H3/t3-,10+,12-,13-,14-,15+,16-,17+/m1/s1 541.89 BXGC0045096 n.a C28H36O5 XGKQKUAPPQLBQG-JODQAKCKSA-N COCO[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C InChI=1S/C28H36O5/c1-25-11-9-21(29)28(4)20-8-12-26(2)18(17-10-13-31-14-17)6-7-19(26)27(20,3)24(33-16-30-5)22(23(25)28)32-15-25/h7,9-11,13-14,18,20,22-24H,6,8,12,15-16H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1 452.26 71567278 CHEMBL2335032 BXGC0045097 n.a C28H34O5 BGZSPLQLCBAWNX-JODQAKCKSA-N CC(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C InChI=1S/C28H34O5/c1-16(29)33-24-22-23-25(2,15-32-22)11-9-21(30)28(23,5)20-8-12-26(3)18(17-10-13-31-14-17)6-7-19(26)27(20,24)4/h7,9-11,13-14,18,20,22-24H,6,8,12,15H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1 450.24 71567279 CHEMBL2335033 BXGC0045098 n.a C28H31F3O5 KDAOSWAEUKEXNW-YFIZLVBDSA-N O=C(C(F)(F)F)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C InChI=1S/C28H31F3O5/c1-24-10-8-19(32)27(4)18-7-11-25(2)16(15-9-12-34-13-15)5-6-17(25)26(18,3)22(20(21(24)27)35-14-24)36-23(33)28(29,30)31/h6,8-10,12-13,16,18,20-22H,5,7,11,14H2,1-4H3/t16-,18-,20+,21-,22+,24-,25-,26-,27-/m0/s1 504.21 71567280 CHEMBL2335034 BXGC0045099 n.a C33H36O5 OINZOSRLDSTGHZ-JRDOKHADSA-N O=C(c1ccccc1)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@@]1(CC2)C)c1ccoc1)(C)C(=O)C=C3)C InChI=1S/C33H36O5/c1-30-15-13-25(34)33(4)24-12-16-31(2)22(21-14-17-36-18-21)10-11-23(31)32(24,3)28(26(27(30)33)37-19-30)38-29(35)20-8-6-5-7-9-20/h5-9,11,13-15,17-18,22,24,26-28H,10,12,16,19H2,1-4H3/t22-,24-,26+,27-,28+,30-,31-,32-,33-/m0/s1 512.26 71567281 CHEMBL2335035 BXGC0045100 n.a C32H35NO5 WLMWPQLTBYZGEW-GATSHTIQSA-N O=C(c1ccncc1)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@@]1(CC2)C)c1ccoc1)(C)C(=O)C=C3)C InChI=1S/C32H35NO5/c1-29-12-8-24(34)32(4)23-7-13-30(2)21(20-11-16-36-17-20)5-6-22(30)31(23,3)27(25(26(29)32)37-18-29)38-28(35)19-9-14-33-15-10-19/h6,8-12,14-17,21,23,25-27H,5,7,13,18H2,1-4H3/t21-,23-,25+,26-,27+,29-,30-,31-,32-/m0/s1 513.25 71567409 CHEMBL2335036 BXGC0045101 n.a C26H38O4 ARKGGIVBWHHQPU-OEXJAZHHSA-N O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CCC([C@]1(C)CC2)C1COCC1)(C)C(=O)CC3)C InChI=1S/C26H38O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,15-16,18,20-22,28H,5,7-14H2,1-4H3/t15?,16?,18-,20+,21-,22+,23-,24-,25-,26-/m0/s1 414.28 71567410 CHEMBL2335037 BXGC0045102 n.a C26H30O3 ZDBMCXFUQGNBLR-GJLVFVFDSA-N O=C1C=C[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4cocc4)[C@@]1(C=C3OC2)C)C)C InChI=1S/C26H30O3/c1-23-10-8-21(27)26(4)20-7-11-24(2)17(16-9-12-28-14-16)5-6-19(24)25(20,3)13-18(22(23)26)29-15-23/h6,8-10,12-14,17,20,22H,5,7,11,15H2,1-4H3/t17-,20-,22-,23-,24-,25-,26-/m0/s1 390.22 71567411 CHEMBL2335038 BXGC0045103 n.a C26H36O4 LZBMDSMLVLGIEW-JRQJDMHFSA-N O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@@]1(CC2)C)c1cocc1)(C)C(CC3)O)C InChI=1S/C26H36O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,9,12-13,16,18-22,27-28H,5,7-8,10-11,14H2,1-4H3/t16-,18-,19?,20+,21-,22+,23-,24-,25-,26-/m0/s1 412.26 71720054 CHEMBL2335039 BXGC0045104 Triptersinin L C35H41NO13 LFXDNVNKLUPWOC-BRZNNSIUSA-N C/C=C(/C(=O)O[C@H]1[C@H](OC(=O)C)[C@@H]2[C@H]([C@]3([C@@]1(COC(=O)C)[C@H](CC[C@]3(C)O)OC(=O)c1ccoc1)OC2(C)C)OC(=O)c1cccnc1)\C InChI=1S/C35H41NO13/c1-8-19(2)29(39)48-28-26(45-21(4)38)25-27(47-30(40)22-10-9-14-36-16-22)35(49-32(25,5)6)33(7,42)13-11-24(34(28,35)18-44-20(3)37)46-31(41)23-12-15-43-17-23/h8-10,12,14-17,24-28,42H,11,13,18H2,1-7H3/b19-8+/t24-,25+,26+,27+,28-,33-,34-,35- 683.26 71716430 CHEMBL2335701 BXGC0045105 Wilfordinine A C36H45NO17 NZJBHDRNBSDTHF-FNSNBEEHSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](O)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)ccnc1)(C)O InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-25(43)29(51-20(6)41)35(14-47-17(3)38)30(52-21(7)42)26(49-18(4)39)24-27(50-19(5)40)36(35,34(28,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15?,16?,24-,25+,26-,27-,2 763.27 10700329 CHEMBL2335702 BXGC0045106 hypoglaunine E C39H45NO19 MNVOPRXPCYEJHJ-XDSLKQLBSA-N CC(=O)O[C@H]1[C@@H]2OC(=O)C(C)(O)C(C)c3ccncc3C(=O)OC[C@@]3(O[C@@]4([C@@]2(C)O)[C@]([C@H]1OC(=O)C)(COC(=O)c1ccoc1)[C@H](OC(=O)C)[C@@H]([C@@H]3[C@H]4O)OC(=O)C)C InChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)52-15-35(6)25-26(54-18(2)41)30(56-20(4)43)38(16-53-32(46)22-10-12-51-14-22)31(57-21(5)44)27(55-19(3)42)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)45/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25-, 831.26 71717032 CHEMBL2335703 BXGC0045107 Wilfordinine E C38H47NO18 WBUSIRVNFDKLKR-WSSFLUSBSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cnccc1CCC(C(=O)O3)C)(C)O InChI=1S/C38H47NO18/c1-17-10-11-24-12-13-39-14-25(24)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h12-14,17,26-32,48H,10-11,15-16H2,1-9H3/t17?,26-,27-,28+, 805.28 71719468 CHEMBL2335704 BXGC0045108 n.a C25H24O11 LFZAQSKKPHEVOT-UMHPNHICSA-N Oc1ccc(cc1)/C=C/C(=O)O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O InChI=1S/C25H24O11/c26-16-6-1-14(2-7-16)4-9-21(29)35-19-12-25(34,24(32)33)13-20(23(19)31)36-22(30)10-5-15-3-8-17(27)18(28)11-15/h1-11,19-20,23,26-28,31,34H,12-13H2,(H,32,33)/b9-4+,10-5+/t19-,20-,23+,25-/m1/s1 500.13 71717679 CHEMBL2336739 BXGC0045109 n.a C26H32O12 ATFPEGWAMNHQHJ-WTVFMWFCSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1ccc(cc1)COC(=O)c1ccccc1 InChI=1S/C26H32O12/c1-13-18(27)20(29)22(31)25(36-13)35-12-17-19(28)21(30)23(32)26(38-17)37-16-9-7-14(8-10-16)11-34-24(33)15-5-3-2-4-6-15/h2-10,13,17-23,25-32H,11-12H2,1H3/t13-,17+,18-,19+,20+,21-,22+,23+,25+,26+/m0/s1 536.19 71717680 CHEMBL2336749 BXGC0045110 n.a C19H26O11 ABVDJKDAAWCYKH-PNJCVKMMSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)CC(CC(=O)O)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H26O11/c1-19(27,6-13(21)22)7-14(23)28-9-10-2-4-11(5-3-10)29-18-17(26)16(25)15(24)12(8-20)30-18/h2-5,12,15-18,20,24-27H,6-9H2,1H3,(H,21,22)/t12-,15-,16+,17-,18-,19?/m1/s1 430.15 45360201 CHEMBL2336750 BXGC0045111 n.a C40H34O14 RZLBGVNPBMPJNW-KXNNMBPQSA-N COc1cc(ccc1O)c1oc2cc(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccccc4)[C@H]([C@@H]([C@H]3O)OC(=O)/C=C/c3ccc(cc3)O)O)cc(c2c(=O)c1)O InChI=1S/C40H34O14/c1-49-31-17-24(11-14-27(31)42)30-20-29(44)36-28(43)18-26(19-32(36)52-30)51-40-38(48)39(54-35(46)16-10-23-7-12-25(41)13-8-23)37(47)33(53-40)21-50-34(45)15-9-22-5-3-2-4-6-22/h2-20,33,37-43,47-48H,21H2,1H3/b15-9+,16-10+/t33-,37-,38-,39+,40 738.19 44429744 CHEMBL233697 BXGC0045112 1-(3,4-Dihydroxyphenyl)-7-Hydroxy-N2,N3-Bis(4-Hydroxyphenethyl)-6,8-Dimethoxy-1,2-Dihydronaphthalene-2,3-Dicarboxamide C36H36N2O9 UBINQRYXHNHCBT-UHFFFAOYSA-N COc1cc2C=C(C(=O)NCCc3ccc(cc3)O)C(C(c2c(c1O)OC)c1ccc(c(c1)O)O)C(=NCCc1ccc(cc1)O)O InChI=1S/C36H36N2O9/c1-46-29-19-23-17-26(35(44)37-15-13-20-3-8-24(39)9-4-20)32(36(45)38-16-14-21-5-10-25(40)11-6-21)30(31(23)34(47-2)33(29)43)22-7-12-27(41)28(42)18-22/h3-12,17-19,30,32,39-43H,13-16H2,1-2H3,(H,37,44)(H,38,45) 1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide 640.24 71719510 CHEMBL2337115 BXGC0045113 (Z)-3-{(2,3-Trans)-2-(4-Hydroxy-3-Methoxyphenyl)-3-Hydroxymethyl-2,3-Dihydrobenzo[B][1,4]Dioxin-6-Yl}-N-(4-Hydroxyphenethyl)Acrylamide C27H27NO7 SUSRJKSSWXDFKP-GCHVKDGMSA-N OC[C@H]1Oc2cc(/C=C\C(=NCCc3ccc(cc3)O)O)ccc2O[C@@H]1c1ccc(c(c1)OC)O InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)/b11-5-/t25-,27-/m1/s1 (Z)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 477.18 71524306 CHEMBL2337123 BXGC0045114 velutinoside IV C36H48O19 AAOCXZJHLNLFPJ-TYWVLQCLSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-20(39)23(13-18)48-3)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)22(12-17)47-2/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+/t16-, 784.28 44429865 CHEMBL234135 BXGC0045115 n.a C32H44O16 PBLWZMSRSJTRHJ-SXCKUSEKSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2OC)C[C@@H]2CO[C@H]([C@@H]2CO)c2ccc(c(c2)OC)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31 684.26 44429874 CHEMBL234142 BXGC0045116 Strebluslignanol F C36H36O6 GGSCBAFZUOZBIR-XKKCTNAZSA-N C=CCc1ccc(c(c1)c1cc(ccc1O)[C@H]1O[C@@H]([C@H](O[C@@H]1C)C)c1ccc(c(c1)c1cc(CC=C)ccc1O)O)O InChI=1S/C36H36O6/c1-5-7-23-9-13-31(37)27(17-23)29-19-25(11-15-33(29)39)35-21(3)41-22(4)36(42-35)26-12-16-34(40)30(20-26)28-18-24(8-6-2)10-14-32(28)38/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35+,36+/m1/s1 2-[2-hydroxy-5-[(2R,3R,5R,6R)-6-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3,5-dimethyl-1,4-dioxan-2-yl]phenyl]-4-prop-2-enylphenol 564.25 71580863 CHEMBL2346743 BXGC0045117 9-Beta-Xylopyranosyl-(-)-Isolariciresinol C25H32O10 TXSJJCSJHIDTDE-QPXBHRGQSA-N OC[C@@H]1Cc2cc(OC)c(cc2C([C@H]1CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O InChI=1S/C25H32O10/c1-32-20-6-12(3-4-17(20)27)22-15-8-18(28)21(33-2)7-13(15)5-14(9-26)16(22)10-34-25-24(31)23(30)19(29)11-35-25/h3-4,6-8,14,16,19,22-31H,5,9-11H2,1-2H3/t14-,16-,19+,22?,23-,24+,25+/m0/s1 (2R,3R,4S,5R)-2-[[(2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol 492.2 71718945 CHEMBL2346750 BXGC0045118 R-(+)-Marmin-6'-Octanoate C27H38O6 ZEGHXNCKKXBSHJ-BKWQBPKISA-N CCCCCCCC(=O)O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C InChI=1S/C27H38O6/c1-5-6-7-8-9-10-25(28)33-24(27(3,4)30)15-11-20(2)17-18-31-22-14-12-21-13-16-26(29)32-23(21)19-22/h12-14,16-17,19,24,30H,5-11,15,18H2,1-4H3/b20-17+/t24-/m1/s1 [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] octanoate 458.27 71584574 CHEMBL2346914 BXGC0045119 R-(+)-Marmin-6'-Undecanoate C30H44O6 INDTZNYQNROCGV-LQUAAPKLSA-N CCCCCCCCCCC(=O)O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C InChI=1S/C30H44O6/c1-5-6-7-8-9-10-11-12-13-28(31)36-27(30(3,4)33)18-14-23(2)20-21-34-25-17-15-24-16-19-29(32)35-26(24)22-25/h15-17,19-20,22,27,33H,5-14,18,21H2,1-4H3/b23-20+/t27-/m1/s1 [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] undecanoate 500.31 71584688 CHEMBL2346915 BXGC0045120 R-(+)-Marmin-6'-palmitate C35H54O6 XXIJAXDMARSSBX-KEDDETGJSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C InChI=1S/C35H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(36)41-32(35(3,4)38)23-19-28(2)25-26-39-30-22-20-29-21-24-34(37)40-31(29)27-30/h20-22,24-25,27,32,38H,5-19,23,26H2,1-4H3/b28-25+/t32-/m1/s1 570.39 71584689 CHEMBL2346916 BXGC0045121 R-(+)-Marmin-6'-Linoleate C37H54O6 YRFIJMKHSNJANR-RAANRXCMSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C InChI=1S/C37H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(38)43-34(37(3,4)40)25-21-30(2)27-28-41-32-24-22-31-23-26-36(39)42-33(31)29-32/h9-10,12-13,22-24,26-27,29,34,40H,5-8,11,14-21,25,28H2,1-4H3/b10-9-,13-12-,30-27+/t34-/m1/s1 [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] (9Z,12Z)-octadeca-9,12-dienoate 594.39 71584690 CHEMBL2346917 BXGC0045122 R-(+)-Marmin-6'-cis-vaccenoate C37H56O6 RGIBFXLLLNMYOY-YZLPGLLOSA-N CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C InChI=1S/C37H56O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(38)43-34(37(3,4)40)25-21-30(2)27-28-41-32-24-22-31-23-26-36(39)42-33(31)29-32/h10-11,22-24,26-27,29,34,40H,5-9,12-21,25,28H2,1-4H3/b11-10-,30-27+/t34-/m1/s1 596.41 71584691 CHEMBL2346918 BXGC0045123 (E,8S,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-(1-piperidyl)non-2-en-1-one C21H29NO5 UEJKTNXAIXCFSD-NAFZGJECSA-N O[C@H](c1ccc2c(c1)OCO2)[C@H](CCCC/C=C/C(=O)N1CCCCC1)O InChI=1S/C21H29NO5/c23-17(21(25)16-10-11-18-19(14-16)27-15-26-18)8-4-1-2-5-9-20(24)22-12-6-3-7-13-22/h5,9-11,14,17,21,23,25H,1-4,6-8,12-13,15H2/b9-5+/t17-,21+/m0/s1 375.2 71579642 CHEMBL2347640 BXGC0045124 2-Methyl-But-2-Enoic Acid [17-(1-Dimethylamino-Ethyl)-4-Hydroxy-10,13-Dimethyl-4,7,8,9,10,11,12,13,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-Amide C28H46N2O2 VLFYYOVMWNJQBE-KFRXLHHWSA-N C/C=C(/C(=N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)[C@H]1O)C)O)\C InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,18-22,24-25,31H,9,11-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,24-,25+,27+,28+/m0/s1 (E)-N-[(3S,4R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 442.36 11154961 50421635 CHEMBL2368067 BXGC0045125 enanderinanin J C44H56O14 WSLVTMUJVXHIIJ-AANANRQESA-N CC(=O)O[C@H]1C[C@H]2[C@]3(C(=O)[C@@]45[C@@H]1[C@]16CCCC([C@H]6[C@@H]([C@]5(O)O[C@@H]1O[C@H]24)O)(C)C)CCC1=C(O3)[C@]23[C@H]4[C@H]1C[C@@H]([C@H]2[C@]12[C@@H](O4)O[C@@]3(O)[C@H]([C@@H]2C(CCC1)(C)C)O)OC(=O)C InChI=1S/C44H56O14/c1-17(45)52-22-15-20-19-9-14-40(56-31(19)41-24(22)38-12-7-10-36(3,4)26(38)28(47)43(41,50)57-34(38)54-30(20)41)21-16-23(53-18(2)46)25-39-13-8-11-37(5,6)27(39)29(48)44(51)42(25,33(40)49)32(21)55-35(39)58-44/h20-30,32,34-35,47-48,50-51H,7- 808.37 73346849 CHEMBL2368527 BXGC0045126 16-Hydroxystemofoline C22H31NO6 JKKBPOIOBQBDAG-PLLHREKUSA-N CCCC[C@@]12[C@@H]3C[C@@H]4N1CC[C@H]2[C@]1(O3)[C@@H]4[C@@H](C(O1)C1OC(=O)C(=C1OC)CO)C InChI=1S/C22H31NO6/c1-4-5-7-21-14-6-8-23(21)13-9-15(21)28-22(14)16(13)11(2)17(29-22)19-18(26-3)12(10-24)20(25)27-19/h11,13-17,19,24H,4-10H2,1-3H3/t11-,13-,14+,15-,16+,17?,19?,21+,22+/m0/s1 405.22 73348356 CHEMBL2368528 BXGC0045127 6Beta-Hydroxystemofoline C22H31NO6 UYJQMJHUNWUKTG-YLMSMMQMSA-N CCCC[C@@]12[C@H]3C[C@@H]4N1C[C@H]([C@H]2[C@]1(O3)[C@@H]4[C@@H](C(O1)C1OC(=O)C(=C1OC)C)C)O InChI=1S/C22H31NO6/c1-5-6-7-21-14-8-12-15-10(2)17(18-16(26-4)11(3)20(25)27-18)29-22(15,28-14)19(21)13(24)9-23(12)21/h10,12-15,17-19,24H,5-9H2,1-4H3/t10-,12-,13+,14+,15+,17?,18?,19+,21-,22-/m0/s1 405.22 73345325 CHEMBL2368529 BXGC0045128 Yadanzioside G C36H48O18 YNYBTCKMNHXXGZ-FIHJRPEFSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h8,10,14,16,18-19,22-29,31,37,41-45H,9,11-12H2,1-7H3/b13-8+/t14- 768.28 73354401 CHEMBL2368538 BXGC0045129 Sanguiin H-6 C82H54O52 PAURBGYTYAPASF-UTIVGCTBSA-N Oc1cc(cc(c1O)Oc1c(O)c(O)c(c2c1C(=O)O[C@@H]1[C@@H](COC(=O)c3c2c(O)c(c(c3)O)O)O[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1c(O)c(O)c InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-69-68(130-77(118)21-10-31(91)50(98)57(105)39(21)40-22(78(119)131-69)11-32(92)51(99)58(40)106)65-35(126-81)13-123-74(115)19-8-29(89)52(100)59(107)41(19)43-44(80(121)128-65)66(63(111)62(110)61(43 1870.16 73354402 CHEMBL2368573 BXGC0045130 Lasiokaurin C22H30O7 DJQLJZNVICMJRV-VPKUEDJQSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@]([C@H]2O)([C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O)(C)C InChI=1S/C22H30O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-15,17-18,25-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,17+,18-,20+,21-,22-/m0/s1 406.2 73348360 CHEMBL2368597 BXGC0045131 n.a C22H30O7 UDOQTYDWKGQXFY-LQSNDDGTSA-N CC(=O)OC[C@]1(C)CC[C@@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15+,16-,18+,19+,20-,21+,22+/m1/s1 406.2 73355983 CHEMBL2368598 BXGC0045132 n.a C36H56O8 PHEDXBVPIONUQT-AFPOFPRFSA-N CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H](C3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30?,32-,34+,35-,36-/m1/s1 616.4 CHEMBL2373592 BXGC0045133 1-(Omega-Feruloyldocosanoyl)Glycerol C35H58O7 ZVGREMLOMIBGBX-WJTDDFOZSA-N OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)/C=C/c1ccc(c(c1)OC)O)O InChI=1S/C35H58O7/c1-41-34-27-30(24-26-33(34)39)23-25-31(37)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-35(40)42-29-32(38)28-36/h23-27,32,36,38-39H,2-22,28-29H2,1H3/b25-23+ 2,3-dihydroxypropyl (E)-25-(4-hydroxy-3-methoxyphenyl)-23-oxopentacos-24-enoate 590.42 73347275 CHEMBL2375495 BXGC0045134 n.a C36H34N2O7 LWAYRUKJQGEVTF-BYUPDSDESA-N COc1cc2CCN=C3c2cc1Oc1c2OCOc2cc2c1[C@H](Cc1ccc(Oc4cc(C3)ccc4OC)cc1)N(=O)(CC2)C InChI=1S/C36H34N2O7/c1-38(39)13-11-24-18-33-35(43-20-42-33)36-34(24)28(38)15-21-4-7-25(8-5-21)44-31-16-22(6-9-29(31)40-2)14-27-26-19-32(45-36)30(41-3)17-23(26)10-12-37-27/h4-9,16-19,28H,10-15,20H2,1-3H3/t28-,38+/m0/s1 606.24 71714024 CHEMBL2375504 BXGC0045135 (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-3aalpha,10abeta-dihydroxy-5-hydroxymethyl-8beta-(isobutyryloxy)-9alpha-(2-methylbutyryloxy)-7,8-methano-3,3a,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene C29H42O8 ILMVSYUTBLQVNQ-DCVKPLEISA-N OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C(CC)C InChI=1S/C29H42O8/c1-9-15(4)25(33)36-23-17(6)28(35)19(21-26(7,8)29(21,23)37-24(32)14(2)3)11-18(13-30)12-27(34)20(28)10-16(5)22(27)31/h10-11,14-15,17,19-21,23,30,34-35H,9,12-13H2,1-8H3/t15?,17-,19+,20-,21-,23-,27-,28-,29-/m1/s1 518.29 73345806 CHEMBL2375784 BXGC0045136 (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-3aalpha,10abeta-dihydroxy-5-hydroxymethyl-8beta-(2-methylbutyryloxy)-9alpha-(tiglyloxy)-7,8-methano-3,3a,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene C30H42O8 AKFIXMYXISUTAF-OQKLVTEQSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(CC)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9+/t16?,18-,20+,21-,22-,24-,28-,29-,30-/m1/s1 530.29 20675009 50067486 CHEMBL2375786 BXGC0045137 (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-10abeta-hydroxy-5-hydroxymethyl-8beta-(2-methylbutyryloxy)-9alpha-(tiglyloxy)-7,8-methano-3,3abeta,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene C30H42O7 ATUHCRPOJACLPO-KCWCCMQOSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(CC)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C InChI=1S/C30H42O7/c1-9-15(3)26(33)36-25-18(6)29(35)21-11-17(5)23(32)20(21)12-19(14-31)13-22(29)24-28(7,8)30(24,25)37-27(34)16(4)10-2/h9,11,13,16,18,20-22,24-25,31,35H,10,12,14H2,1-8H3/b15-9+/t16?,18-,20-,21-,22+,24-,25-,29+,30-/m1/s1 514.29 73348803 CHEMBL2375788 BXGC0045138 (3aR)-2,10beta,11,11-Tetramethyl-3-oxo-3aalpha,10abeta-dihydroxy-5-hydroxymethyl-8beta-(tiglyloxy)-9alpha-(2-methylbutyryloxy)-7,8-methano-3,3a,4,6aalpha,7beta,8,9,10,10a,10bbeta-decahydrobenzo[e]azulene C30H42O8 DLQKPYHIZBVQDA-RSGVYCAMSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)/C(=C/C)/C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C(CC)C)(C)C InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h10-12,15,18,20-22,24,31,35-36H,9,13-14H2,1-8H3/b16-10+/t15?,18-,20+,21-,22-,24-,28-,29-,30-/m1/s1 530.29 73356431 CHEMBL2375795 BXGC0045139 (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-2-[(acetyloxy)methyl]-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18} C40H56O15 CNBPSPDNZJNBAZ-RWOCPONYSA-N OC[C@H]1O[C@@H](OC(=O)[C@]2(C)[C@@H](CC[C@]3([C@H]2CC=C2[C@@H]3C[C@@H]([C@@]3([C@]2(COC(=O)C)C[C@H]2[C@H]3[C@H](C(=O)O2)CC(=O)C=C(C)C)C)O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H56O15/c1-18(2)12-21(44)13-22-30-25(53-34(22)49)15-40(17-51-19(3)42)23-8-9-27-37(5,24(23)14-28(45)39(30,40)7)11-10-29(52-20(4)43)38(27,6)36(50)55-35-33(48)32(47)31(46)26(16-41)54-35/h8,12,22,24-33,35,41,45-48H,9-11,13-17H2,1-7H3/t22-,24+,25+,2 776.36 10819005 50269529 CHEMBL449122 BXGC0045140 n.a C18H26O2 JAAABDADPJRGCF-IAOVAPTHSA-N CC(=C[C@H]1c2c(C)ccc(c2[C@H]([C@@H]1C(O)(C)C)O)C)C InChI=1S/C18H26O2/c1-10(2)9-13-14-11(3)7-8-12(4)15(14)17(19)16(13)18(5,6)20/h7-9,13,16-17,19-20H,1-6H3/t13-,16+,17+/m0/s1 274.19 71600585 CHEMBL2376608 BXGC0045141 n.a C34H36O11 MTWMBWDRYRDAQL-MWGCXWFASA-N OC[C@@]1(O)[C@@H](O)[C@H]2[C@H]3OC4(O[C@]2(C2=C[C@@H](C(=O)[C@]2([C@@H]1O)O)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 InChI=1S/C34H36O11/c1-17(2)32-26(42-28(38)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,41)29(39)30(40,16-35)25(37)23(33)27(32)43-34(44-32,45-33)21-13-9-6-10-14-21/h5-15,18-19,23,25-27,29,35,37,39-41H,1,16H2,2-4H3/t18-,19+,23-,25-,26+,27+,29+,30+,31+,3 620.23 71600979 CHEMBL2376808 BXGC0045142 n.a C37H52O10 KUKFFCSAEKBDJN-OOOKLGDUSA-N C[C@@H]1CCCCCCCC23O[C@]45[C@@H]6[C@@H]1[C@H](C)[C@@H]([C@@]6(O)[C@H](O)[C@@]([C@H]([C@H]5[C@@H](O2)[C@](C[C@H]4C)(O3)C(=C)C)O)(O)COC(=O)c1ccccc1)O InChI=1S/C37H52O10/c1-20(2)34-18-22(4)37-26-29(39)33(42,19-44-31(40)24-15-11-9-12-16-24)32(41)36(43)27(37)25(23(5)28(36)38)21(3)14-10-7-6-8-13-17-35(46-34,47-37)45-30(26)34/h9,11-12,15-16,21-23,25-30,32,38-39,41-43H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,2 656.36 71601112 CHEMBL2376810 BXGC0045143 n.a C34H46O10 NOPHMXNWLMLMCT-OEPICUTDSA-N CCCCC/C=C/C=C/C12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C(C)C InChI=1S/C34H46O10/c1-8-9-10-11-12-13-14-15-31-42-27-23-26-30(17-35,41-26)29(38)32(39)22(16-20(6)24(32)36)34(23,44-31)21(7)25(40-28(37)18(2)3)33(27,43-31)19(4)5/h12-16,18,21-23,25-27,29,35,38-39H,4,8-11,17H2,1-3,5-7H3/b13-12+,15-14+/t21-,22-,23+,25-,26+,2 614.31 71601113 CHEMBL2376811 BXGC0045144 n.a C33H44O10 PVCYGTPNUOIKHH-SQADMDDHSA-N CCCCC/C=C/C=C/C12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)CC InChI=1S/C33H44O10/c1-7-9-10-11-12-13-14-15-30-41-27-23-26-29(17-34,40-26)28(37)31(38)21(16-19(5)24(31)36)33(23,43-30)20(6)25(39-22(35)8-2)32(27,42-30)18(3)4/h12-16,20-21,23,25-28,34,37-38H,3,7-11,17H2,1-2,4-6H3/b13-12+,15-14+/t20-,21-,23+,25-,26+,27-,28- 600.29 46191238 CHEMBL2376817 BXGC0045145 n.a C34H38O9 DKRXIDRIIJZHJE-QNLQFRPWSA-N O=C(c1ccccc1)OC[C@]12O[C@H]1[C@H]1C3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](O)[C@H](C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(35)32(23,38)29(37)31(17-39-28(36)21-11-7-5-8-12-21)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23+,24+,25-,26?,27-,29+,30+,31-,32+, 590.25 73351914 CHEMBL2376822 BXGC0045146 n.a C37H50O10 XGZZGUNAJRVNQJ-UINOGJBISA-N CCCCC/C=C/C=C/C(=O)OC[C@@]1(O)[C@@H](O)[C@H]2[C@H]3OC4(O[C@]2([C@H]2[C@@]([C@@H]1O)(O)[C@@H](O)[C@H](C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(38)44-21-33(42)30(40)28-31-34(22(2)3)20-24(5)36(28,26-19-23(4)29(39)35(26,43)32(33)41)47-37(45-31,46-34)25-16-13-12-14-17-25/h10-18,23-24,26,28-32,39-43H,2,6-9,19-21H2,1,3-5H3/b11-10+,18-15+/t23-,24+,26+,28-,29 654.34 72188654 CHEMBL2376824 BXGC0045147 Melcanthin C C22H28O10 ITNBCDHJIVJLJO-OQESSQTCSA-N COC(=O)/C/1=C/[C@@H](O)C/C(=C\[C@@H]2[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C(C)C)C(=C)C(=O)O2)/CO InChI=1S/C22H28O10/c1-10(2)20(26)32-19-17-11(3)21(27)31-16(17)7-13(9-23)6-14(25)8-15(22(28)29-5)18(19)30-12(4)24/h7-8,10,14,16-19,23,25H,3,6,9H2,1-2,4-5H3/b13-7+,15-8+/t14-,16+,17-,18+,19-/m0/s1 methyl (3aS,4S,5R,6E,8S,10E,11aR)-5-acetyloxy-8-hydroxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate 452.17 73354912 50433427 CHEMBL2380781 BXGC0045148 Leucanthin A C23H26O10 OHHDXIRXYVPFMP-OTLBAFLESA-N COC(=O)/C/1=C/C=C\[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)[C@]1(C)O[C@@H]1C)C(=C)C(=O)O2 InChI=1S/C23H26O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h7-9,11,14-18H,1H2,2-6H3/b9-7-,13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1 462.15 73353397 50433426 CHEMBL2380782 BXGC0045149 n.a C18H24O7 XUKALFGLKSNDRK-MTCHRYQKSA-N CC(=O)O[C@@]12C[C@H]3[C@@H](C[C@H]([C@@H]2[C@H](C[C@H]1O)OC(=O)C)C)OC(=O)C3=C InChI=1S/C18H24O7/c1-8-5-13-12(9(2)17(22)24-13)7-18(25-11(4)20)15(21)6-14(16(8)18)23-10(3)19/h8,12-16,21H,2,5-7H2,1,3-4H3/t8-,12-,13-,14+,15-,16-,18+/m1/s1 352.15 73356471 50433459 CHEMBL2380801 BXGC0045150 16-O-Caffeoyl-11-Oxocassa-12,14-Diene C29H36O5 NUXCVQJWVRCNMX-CYELNHJYSA-N O=C(/C=C/c1ccc(c(c1)O)O)OCCC1=CC(=O)[C@H]2[C@H](C1=C)CC[C@@H]1[C@]2(C)CCCC1(C)C InChI=1S/C29H36O5/c1-18-20(12-15-34-26(33)11-7-19-6-9-22(30)23(31)16-19)17-24(32)27-21(18)8-10-25-28(2,3)13-5-14-29(25,27)4/h6-7,9,11,16-17,21,25,27,30-31H,1,5,8,10,12-15H2,2-4H3/b11-7+/t21-,25-,27+,29-/m0/s1 2-[(4aS,4bS,8aS,10aR)-4b,8,8-trimethyl-1-methylidene-4-oxo-4a,5,6,7,8a,9,10,10a-octahydrophenanthren-2-yl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 464.26 71615304 CHEMBL2381685 BXGC0045151 (hydroxy-trimethoxy-dimethyl-[?]yl) 2-methylpropanoate C26H32O8 IXJHNPVJQUADCS-ZMOMAAQPSA-N COc1c2OCOc2cc2c1c1c(C[C@H]([C@H]([C@H]2OC(=O)C(C)C)C)C)cc(c(c1OC)OC)O InChI=1S/C26H32O8/c1-12(2)26(28)34-21-14(4)13(3)8-15-9-17(27)22(29-5)24(30-6)19(15)20-16(21)10-18-23(25(20)31-7)33-11-32-18/h9-10,12-14,21,27H,8,11H2,1-7H3/t13-,14-,21-/m1/s1 472.21 71726172 CHEMBL2385093 BXGC0045152 (-)-Idesolide C16H20O8 CMWOPTLOKFKJEC-KLHDSHLOSA-N COC(=O)[C@@]12C=CCC[C@@]2(O)O[C@]2(O1)CCC=C[C@@]2(O)C(=O)OC InChI=1S/C16H20O8/c1-21-11(17)13(19)7-3-6-10-16(13)23-14(12(18)22-2)8-4-5-9-15(14,20)24-16/h3-4,7-8,19-20H,5-6,9-10H2,1-2H3/t13-,14-,15-,16-/m1/s1 dimethyl (1'S,2R,3aS,7aR)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate 340.12 45142131 CHEMBL2385169 BXGC0045153 IDESOLIDINE C23H30O10 QNQHICGWQNOHBT-JFQZHESASA-N OC[C@H]1O[C@@H](O[C@H]2CCCC[C@@H]2O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C\c1ccc(cc1)O)OC(=O)C)O InChI=1S/C23H30O10/c1-13(25)30-22-20(29)23(31-17-5-3-2-4-16(17)27)32-18(12-24)21(22)33-19(28)11-8-14-6-9-15(26)10-7-14/h6-11,16-18,20-24,26-27,29H,2-5,12H2,1H3/b11-8-/t16-,17-,18+,20+,21+,22+,23+/m0/s1 466.18 73350447 CHEMBL2385170 BXGC0045154 n.a C35H46O6 ZGWIUHSCLOOVHO-HLIATGGQSA-N CC(=C)O[C@]12C[C@@H]([C@@H]([C@@H]1[C@@H](O)[C@]1([C@](C2=O)(C)[C@H](OC(=C)C)[C@@H]2[C@H](CC1)C2(C)C)C)OC(=O)/C=C/c1ccccc1)C InChI=1S/C35H46O6/c1-20(2)39-30-26-24(32(26,6)7)17-18-33(8)29(37)27-28(40-25(36)16-15-23-13-11-10-12-14-23)22(5)19-35(27,41-21(3)4)31(38)34(30,33)9/h10-16,22,24,26-30,37H,1,3,17-19H2,2,4-9H3/b16-15+/t22-,24-,26-,27+,28-,29+,30+,33-,34+,35+/m0/s1 562.33 73348882 CHEMBL2385646 BXGC0045155 2-(2-(3-Pyridyl)piperidinomethyl)phenol C17H20N2O QKGCWXDVBXIISA-UHFFFAOYSA-N Oc1ccccc1CN1CCCCC1c1cccnc1 InChI=1S/C17H20N2O/c20-17-9-2-1-6-15(17)13-19-11-4-3-8-16(19)14-7-5-10-18-12-14/h1-2,5-7,9-10,12,16,20H,3-4,8,11,13H2 268.16 45928083 CHEMBL2386317 BXGC0045156 2-(2-Hydroxy-2-(3-pyridyl)piperidinomethyl)phenol C17H20N2O2 BBKITNAKQHKIJO-UHFFFAOYSA-N Oc1ccccc1CN1CCCCC1(O)c1cccnc1 InChI=1S/C17H20N2O2/c20-16-8-2-1-6-14(16)13-19-11-4-3-9-17(19,21)15-7-5-10-18-12-15/h1-2,5-8,10,12,20-21H,3-4,9,11,13H2 284.15 73356513 CHEMBL2386320 BXGC0045157 (1S,4R)-7,8-Dihydroxycalamenene C15H22O2 CGMRLDYEJWKTEX-GXSJLCMTSA-N CC([C@H]1CC[C@@H](c2c1cc(C)c(c2O)O)C)C InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h7-9,11,16-17H,5-6H2,1-4H3/t9-,11+/m0/s1 (5R,8S)-3,8-dimethyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalene-1,2-diol 234.16 14864211 CHEMBL2386327 BXGC0045158 hydroxy-tetramethoxy-dimethyl-[?]carboxylic acid C24H28O9 TZBMJQDKFVLNJT-PJYBLOJUSA-N COc1c(OC)c(OC)c2c(c1C(=O)O)C[C@@H](C)[C@H]([C@H](c1c2c(OC)c2c(c1)OCO2)O)C InChI=1S/C24H28O9/c1-10-7-12-15(21(29-4)23(31-6)22(30-5)17(12)24(26)27)16-13(18(25)11(10)2)8-14-19(20(16)28-3)33-9-32-14/h8,10-11,18,25H,7,9H2,1-6H3,(H,26,27)/t10-,11-,18-/m1/s1 460.17 71726086 CHEMBL2386329 BXGC0045159 dihydroxy-trimethoxy-dimethyl-[?]carboxylic acid C23H26O9 CYOQLUBFWYSAMW-VHCOLVSPSA-N COc1c2c(cc3c1OCO3)[C@H](O)[C@H](C)[C@@H](Cc1c2c(OC)c(c(c1C(=O)O)O)OC)C InChI=1S/C23H26O9/c1-9-6-11-14(21(29-4)22(30-5)18(25)16(11)23(26)27)15-12(17(24)10(9)2)7-13-19(20(15)28-3)32-8-31-13/h7,9-10,17,24-25H,6,8H2,1-5H3,(H,26,27)/t9-,10-,17-/m1/s1 446.16 71726087 CHEMBL2386330 BXGC0045160 Neglignan D C24H30O8 GXDZHOUJAOUHPZ-UHFFFAOYSA-N COc1c(c(CC(=O)C)cc(c1OC)OC)c1c(CC(=O)C)cc(c(c1OC)OC)OC InChI=1S/C24H30O8/c1-13(25)9-15-11-17(27-3)21(29-5)23(31-7)19(15)20-16(10-14(2)26)12-18(28-4)22(30-6)24(20)32-8/h11-12H,9-10H2,1-8H3 1-[3,4,5-trimethoxy-2-[2,3,4-trimethoxy-6-(2-oxopropyl)phenyl]phenyl]propan-2-one 446.19 11102348 CHEMBL2386332 BXGC0045161 isobutoxy-pentamethoxy-dimethyl-[?]ol C27H38O7 OSQUHJLUBNYFKD-PBPSECFOSA-N COc1c(OC)c(O)cc2c1c1c(C[C@@H]([C@@H]([C@H]2OCC(C)C)C)C)cc(c(c1OC)OC)OC InChI=1S/C27H38O7/c1-14(2)13-34-23-16(4)15(3)10-17-11-20(29-5)25(31-7)26(32-8)21(17)22-18(23)12-19(28)24(30-6)27(22)33-9/h11-12,14-16,23,28H,10,13H2,1-9H3/t15-,16-,23+/m0/s1 474.26 71726171 CHEMBL2386334 BXGC0045162 n.a C15H20O5 RQXAHDATEUKKIF-VNUKXSOBSA-N O=C1O[C@]23C(=C1C)C[C@@H]1[C@@](O3)([C@](C2)(C)O)CC[C@]1(C)O InChI=1S/C15H20O5/c1-8-9-6-10-12(2,17)4-5-14(10)13(3,18)7-15(9,20-14)19-11(8)16/h10,17-18H,4-7H2,1-3H3/t10-,12-,13+,14+,15+/m0/s1 280.13 73351986 CHEMBL2386500 BXGC0045163 5Beta,10Beta-Dihydroxy-1Alpha,4Betahguai-7(11),8-Dien-12,8-Olide C15H20O4 GWHGITGZQCFTQM-QATIJOQPSA-N CC1=C2C[C@]3(O)[C@H](C)CC[C@H]3[C@@](C=C2OC1=O)(C)O InChI=1S/C15H20O4/c1-8-4-5-12-14(3,17)7-11-10(6-15(8,12)18)9(2)13(16)19-11/h7-8,12,17-18H,4-6H2,1-3H3/t8-,12+,14+,15+/m1/s1 (5S,5aS,8R,8aS)-5,8a-dihydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydro-5aH-azuleno[6,5-b]furan-2-one 264.14 71725780 CHEMBL2386507 BXGC0045164 (8S)-8-(3,4-Dihydroxyphenyl)-5-Hydroxy-2-(4-Hydroxy-4-Methylpentyl)-2-Methyl-3,4,7,8-Tetrahydropyrano[3,2-G]Chromen-6-One C25H30O7 CMJDNOOYGNOVCM-UBDBMELISA-N O=C1C[C@H](Oc2c1c(O)c1c(c2)OC(CC1)(C)CCCC(O)(C)C)c1ccc(c(c1)O)O InChI=1S/C25H30O7/c1-24(2,30)8-4-9-25(3)10-7-15-20(32-25)13-21-22(23(15)29)18(28)12-19(31-21)14-5-6-16(26)17(27)11-14/h5-6,11,13,19,26-27,29-30H,4,7-10,12H2,1-3H3/t19-,25?/m0/s1 (8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one 442.2 71659627 CHEMBL2387711 BXGC0045165 (8S)-5-Hydroxy-8-(3-Hydroxy-4-Methoxyphenyl)-2-(4-Hydroxy-4-Methylpentyl)-2-Methyl-3,4,7,8-Tetrahydropyrano[3,2-G]Chromen-6-One C26H32O7 JKVINBILQDMNEH-DQUNLGLBSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CCC(O1)(C)CCCC(O)(C)C InChI=1S/C26H32O7/c1-25(2,30)9-5-10-26(3)11-8-16-21(33-26)14-22-23(24(16)29)18(28)13-20(32-22)15-6-7-19(31-4)17(27)12-15/h6-7,12,14,20,27,29-30H,5,8-11,13H2,1-4H3/t20-,26?/m0/s1 (8S)-5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one 456.21 71659628 CHEMBL2387712 BXGC0045166 (8S)-5-Hydroxy-8-(3-Hydroxy-4,5-Dimethoxyphenyl)-2-(4-Hydroxy-4-Methylpentyl)-2-Methyl-3,4,7,8-Tetrahydropyrano[3,2-G]Chromen-6-One C27H34O8 ZMYCAMWWCDPOSK-JDEXWRGDSA-N COc1c(O)cc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CCC(O1)(C)CCCC(O)(C)C InChI=1S/C27H34O8/c1-26(2,31)8-6-9-27(3)10-7-16-20(35-27)14-21-23(24(16)30)17(28)13-19(34-21)15-11-18(29)25(33-5)22(12-15)32-4/h11-12,14,19,29-31H,6-10,13H2,1-5H3/t19-,27?/m0/s1 (8S)-5-hydroxy-8-(3-hydroxy-4,5-dimethoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one 486.23 71659765 CHEMBL2387713 BXGC0045167 (8S)-5-Hydroxy-8-(4-Hydroxy-3,5-Dimethoxyphenyl)-2-(4-Hydroxy-4-Methylpentyl)-2-Methyl-3,4,7,8-Tetrahydropyrano[3,2-G]Chromen-6-One C27H34O8 DHYMKZKAVOUQFT-HSYKDVHTSA-N COc1cc(cc(c1O)OC)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CCC(O1)(C)CCCC(O)(C)C InChI=1S/C27H34O8/c1-26(2,31)8-6-9-27(3)10-7-16-19(35-27)14-20-23(24(16)29)17(28)13-18(34-20)15-11-21(32-4)25(30)22(12-15)33-5/h11-12,14,18,29-31H,6-10,13H2,1-5H3/t18-,27?/m0/s1 (8S)-5-hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one 486.23 71659766 CHEMBL2387714 BXGC0045168 (7R,8R)-5,7-Dihydroxy-8-(4-Hydroxy-3-Methoxyphenyl)-2-(4-Hydroxy-4-Methylpentyl)-2-Methyl-3,4,7,8-Tetrahydropyrano[3,2-G]Chromen-6-One C26H32O8 KWSGAQMDMOUWHH-GPTJOGTASA-N COc1cc(ccc1O)[C@H]1Oc2cc3OC(C)(CCCC(O)(C)C)CCc3c(c2C(=O)[C@@H]1O)O InChI=1S/C26H32O8/c1-25(2,31)9-5-10-26(3)11-8-15-17(34-26)13-19-20(21(15)28)22(29)23(30)24(33-19)14-6-7-16(27)18(12-14)32-4/h6-7,12-13,23-24,27-28,30-31H,5,8-11H2,1-4H3/t23-,24+,26?/m0/s1 (7R,8R)-5,7-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one 472.21 71659767 CHEMBL2387715 BXGC0045169 Idescarpin C20H24O11 LNCXAOPUEFHMOC-ZTWYEDEXSA-N OC[C@H]1O[C@@H](Oc2c(cccc2O)COC(=O)C2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O11/c21-8-12-14(24)15(25)16(26)18(30-12)31-17-10(4-3-5-11(17)22)9-29-19(27)20(28)7-2-1-6-13(20)23/h2-5,7,12,14-16,18,21-22,24-26,28H,1,6,8-9H2/t12-,14-,15+,16-,18+,20?/m1/s1 [3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate 440.13 21591971 CHEMBL2387741 BXGC0045170 n.a C24H40O6 LGITXCALUZAZQD-LHECGIGESA-N CO[C@H]1O[C@H]([C@@]2(C1)CC[C@@]1(O2)[C@H](C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)OC InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3/t15-,17+,18+,19+,20-,22+,23+,24-/m1/s1 424.28 71577606 CHEMBL2391537 BXGC0045171 VITEXTRIFOLIN B C24H40O6 LGITXCALUZAZQD-ZRRYVOMASA-N CO[C@@H]1O[C@H]([C@@]2(C1)CC[C@@]1(O2)[C@H](C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)OC InChI=1S/C24H40O6/c1-15-8-9-17-21(3,4)18(28-16(2)25)10-11-22(17,5)24(15)13-12-23(30-24)14-19(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3/t15-,17+,18+,19-,20-,22+,23+,24-/m1/s1 424.28 71579298 CHEMBL2391538 BXGC0045172 n.a C22H32O4 OPWCWNCERZLVTP-KAGYGMCKSA-N CC(=O)O[C@@H]1CC(=C([C@@]2([C@@H]1C(C)(C)CCC2)C)CCC1=CC(=O)OC1)C InChI=1S/C22H32O4/c1-14-11-18(26-15(2)23)20-21(3,4)9-6-10-22(20,5)17(14)8-7-16-12-19(24)25-13-16/h12,18,20H,6-11,13H2,1-5H3/t18-,20+,22-/m1/s1 360.23 71579299 CHEMBL2391692 BXGC0045173 n.a C20H30O3 SMBFOAODHRAEJL-VOBQZIQPSA-N O=C1OCC(=C1)CC[C@@]1(O)[C@H](C)CC=C2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O3/c1-14-6-7-16-18(2,3)9-5-10-19(16,4)20(14,22)11-8-15-12-17(21)23-13-15/h7,12,14,22H,5-6,8-11,13H2,1-4H3/t14-,19+,20-/m1/s1 318.22 71579372 CHEMBL2391693 BXGC0045174 n.a C20H30O3 MOMVFJPOZHREBZ-OAHLLOKOSA-N O=C1OCC(=C1)CCC(=O)[C@@H](CCC1=C(C)CCCC1(C)C)C InChI=1S/C20H30O3/c1-14-6-5-11-20(3,4)17(14)9-7-15(2)18(21)10-8-16-12-19(22)23-13-16/h12,15H,5-11,13H2,1-4H3/t15-/m1/s1 318.22 73354982 CHEMBL2391694 BXGC0045175 n.a C20H32O4 LANSFGIUBQOYBY-AUDZOWGFSA-N O=C1OC[C@@]2(C1)CC[C@@]1(O2)[C@H](C)C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)O InChI=1S/C20H32O4/c1-13-10-14(21)16-17(2,3)6-5-7-18(16,4)20(13)9-8-19(24-20)11-15(22)23-12-19/h13-14,16,21H,5-12H2,1-4H3/t13-,14-,16+,18+,19+,20-/m1/s1 336.23 71579374 CHEMBL2391695 BXGC0045176 n.a C20H30O3 QEPRSDWQVDZILJ-QRKUABHPSA-N O=C1OC[C@@]2(C1)CC[C@@]1(O2)[C@H](C)CC=C2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O3/c1-14-6-7-15-17(2,3)8-5-9-18(15,4)20(14)11-10-19(23-20)12-16(21)22-13-19/h7,14H,5-6,8-13H2,1-4H3/t14-,18+,19+,20-/m1/s1 318.22 71579375 CHEMBL2391696 BXGC0045177 n.a C17H16O6 ITWVCZGLHWNQIQ-KRWDZBQOSA-N COc1cc(OC)ccc1[C@@]1(O)COc2c(C1=O)ccc(c2)O InChI=1S/C17H16O6/c1-21-11-4-6-13(15(8-11)22-2)17(20)9-23-14-7-10(18)3-5-12(14)16(17)19/h3-8,18,20H,9H2,1-2H3/t17-/m0/s1 316.09 71713958 CHEMBL2397764 BXGC0045178 neo-gambogic acid C38H46O9 BLDWFKHVHHINGR-FYJGNVAPSA-N CC(=CCc1c2OC34C(=CC5CC3C(OC4(C/C=C(/C(=O)O)\C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(CCC=C(C)C)CC2O)O)C InChI=1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/b21-13+ 646.31 6438568 BXGC0045179 n.a C20H33N3O8 ROCRXXKTPUNFPT-OYNMVNHISA-N OC(CN1C[C@@H]2N(C1=N)[C@@H](C[C@H]2C(=O)O)C=C(C)C)CCO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H33N3O8/c1-10(2)5-11-6-13(18(28)29)14-8-22(20(21)23(11)14)7-12(24)3-4-30-19-17(27)16(26)15(25)9-31-19/h5,11-17,19,21,24-27H,3-4,6-9H2,1-2H3,(H,28,29)/t11-,12?,13-,14+,15-,16+,17-,19+/m1/s1 443.23 71746449 CHEMBL2407422 BXGC0045180 n.a C20H31N3O10 GSQGGVXWVLMSPQ-MDYKANHUSA-N OC(CN1C[C@H](NC1=N)[C@H](C(=O)O)C[C@H]1OC(=O)C(=C1)C)CCO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H31N3O10/c1-9-4-11(33-18(9)30)5-12(17(28)29)13-7-23(20(21)22-13)6-10(24)2-3-31-19-16(27)15(26)14(25)8-32-19/h4,10-16,19,24-27H,2-3,5-8H2,1H3,(H2,21,22)(H,28,29)/t10?,11-,12+,13-,14+,15-,16+,19-/m0/s1 473.2 71746628 CHEMBL2407423 BXGC0045181 n.a C11H19N3O3 MKVOYTACJBMDBA-UEXUUTQISA-N C/C(=C\CC[C@@H](C(=O)O)[C@@H]1CNC(=N)N1)/CO InChI=1S/C11H19N3O3/c1-7(6-15)3-2-4-8(10(16)17)9-5-13-11(12)14-9/h3,8-9,15H,2,4-6H2,1H3,(H,16,17)(H3,12,13,14)/b7-3+/t8-,9+/m1/s1 241.14 136219285 CHEMBL2407426 BXGC0045182 n.a C15H27N3O4 YBDFOLPJANBFKD-HDYSRYHKSA-N OCCC(CN1C[C@H](NC1=N)[C@H](C(=O)O)CCC=C(C)C)O InChI=1S/C15H27N3O4/c1-10(2)4-3-5-12(14(21)22)13-9-18(15(16)17-13)8-11(20)6-7-19/h4,11-13,19-20H,3,5-9H2,1-2H3,(H2,16,17)(H,21,22)/t11?,12-,13+/m1/s1 313.2 71746443 CHEMBL2407429 BXGC0045183 n.a C15H27N3O5 OVBUHDGPEBMHDL-CSKSLPEHSA-N OCCC(CN1C[C@H](NC1=N)[C@H](C(=O)O)CC/C=C(/CO)\C)O InChI=1S/C15H27N3O5/c1-10(9-20)3-2-4-12(14(22)23)13-8-18(15(16)17-13)7-11(21)5-6-19/h3,11-13,19-21H,2,4-9H2,1H3,(H2,16,17)(H,22,23)/b10-3+/t11?,12-,13+/m1/s1 329.2 73346001 CHEMBL2407430 BXGC0045184 n.a C15H25N3O4 VXIDNRDRDTVAPE-ODWCKFRGSA-N OCCC(CN1C[C@@H]2N(C1=N)[C@@H](C[C@H]2C(=O)O)C=C(C)C)O InChI=1S/C15H25N3O4/c1-9(2)5-10-6-12(14(21)22)13-8-17(15(16)18(10)13)7-11(20)3-4-19/h5,10-13,16,19-20H,3-4,6-8H2,1-2H3,(H,21,22)/t10-,11?,12-,13+/m1/s1 311.18 71746445 CHEMBL2407431 BXGC0045185 n.a C15H23N3O6 KBSNGYTTYONWMP-YATPEIPISA-N OCCC(CN1C[C@H](NC1=N)[C@H](C(=O)O)C[C@H]1OC(=O)C(=C1)C)O InChI=1S/C15H23N3O6/c1-8-4-10(24-14(8)23)5-11(13(21)22)12-7-18(15(16)17-12)6-9(20)2-3-19/h4,9-12,19-20H,2-3,5-7H2,1H3,(H2,16,17)(H,21,22)/t9?,10-,11+,12-/m0/s1 341.16 71746446 CHEMBL2407432 BXGC0045186 n.a C20H35N3O8 UZGVQXUOHSUMJU-RGXKXQQBSA-N OC(CN1C[C@H](NC1=N)[C@H](C(=O)O)CCC=C(C)C)CCO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H35N3O8/c1-11(2)4-3-5-13(18(28)29)14-9-23(20(21)22-14)8-12(24)6-7-30-19-17(27)16(26)15(25)10-31-19/h4,12-17,19,24-27H,3,5-10H2,1-2H3,(H2,21,22)(H,28,29)/t12?,13-,14+,15-,16+,17-,19+/m1/s1 445.24 71746447 CHEMBL2407433 BXGC0045187 n.a C20H35N3O9 CTAOPGCXFVDOPY-FONUMWRQSA-N OC/C(=C/CC[C@H]([C@H]1NC(=N)N(C1)CC(CCO[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C(=O)O)/C InChI=1S/C20H35N3O9/c1-11(9-24)3-2-4-13(18(29)30)14-8-23(20(21)22-14)7-12(25)5-6-31-19-17(28)16(27)15(26)10-32-19/h3,12-17,19,24-28H,2,4-10H2,1H3,(H2,21,22)(H,29,30)/b11-3+/t12?,13-,14+,15-,16+,17-,19+/m1/s1 461.24 73356658 CHEMBL2407434 BXGC0045188 (2S)-2,3-Dihydrotephroglabrin C22H20O5 MWZIKFXFEIAQDO-SFHVURJKSA-N COc1ccc2c(c1C1=COC(C1=O)(C)C)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C22H20O5/c1-22(2)21(24)15(12-26-22)19-17(25-3)10-9-14-16(23)11-18(27-20(14)19)13-7-5-4-6-8-13/h4-10,12,18H,11H2,1-3H3/t18-/m0/s1 (2S)-8-(5,5-dimethyl-4-oxofuran-3-yl)-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 364.13 72189489 CHEMBL2408951 BXGC0045189 (+)-Tephrosone C21H20O5 BIKNREOOENVYGF-DJEMMMCISA-N O[C@@H]1[C@@H]2[C@H](OC1(C)C)Oc1c2c(O)c(cc1)C(=O)/C=C/c1ccccc1 InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m1/s1 (E)-1-[(1R,3aS,8bR)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one 352.13 73352153 CHEMBL2408954 BXGC0045190 n.a C38H48O19 OCZZCFAOOWZSRX-YRDXNAIJSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1- 808.28 BXGC0045191 n.a C44H52N4O7 KSUDRVNXZGXXLA-AJJCPMLLSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)ccc(c2[C@H]1C[C@H]2[C@@]3(CO[C@@H]([C@]42O[C@@H]4C)N([C@H]3Cc2c1[nH]c1c2cccc1)C)C(=O)OC)OC InChI=1S/C44H52N4O7/c1-7-24-16-23-19-42(40(49)52-5)37-27(14-15-48(20-23)38(24)42)26-12-13-31(51-4)34(36(26)46-37)29-17-32-43(41(50)53-6)21-54-39(44(32)22(2)55-44)47(3)33(43)18-28-25-10-8-9-11-30(25)45-35(28)29/h8-13,22-24,29,32-33,38-39,45-46H,7,14-21H2,1 748.38 72549948 CHEMBL2409162 BXGC0045192 n.a C23H30N2O2 RJITZLAAWJSIDF-LGXLHQAVSA-N CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N([C@@H]2CC(=O)C)CCc1c3[nH]c2c1cc(cc2)OC InChI=1S/C23H30N2O2/c1-4-14-10-15-11-19-22-17(18-12-16(27-3)5-6-20(18)24-22)7-8-25(23(14)19)21(15)9-13(2)26/h5-6,12,14-15,19,21,23-24H,4,7-11H2,1-3H3/t14-,15-,19-,21+,23-/m0/s1 366.23 72191029 CHEMBL2409163 BXGC0045193 Asiatic acid C30H48O5 XGFDWZLOGKFUGO-NLPSASFTSA-N OC[C@]1(C)C[C@H](O)C[C@]2([C@@]1(O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-18-9-10-29(24(33)34)13-11-26(4)21(23(29)19(18)2)7-8-22-27(26,5)12-14-30(35)25(3,17-31)15-20(32)16-28(22,30)6/h7,18-20,22-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,19+,20+,22+,23+,25+,26-,27-,28-,29+,30-/m1/s1 (1S,2R,4aS,6aS,6aS,6bR,8aS,9S,11R,12aR,14bS)-8a,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 51340198 BXGC0045194 n.a C22H26O10 VBTGIZRDDFBNLB-ZAKJYJBGSA-N O[C@H]([C@H](c1ccc(cc1)O)O)CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H26O10/c23-14-8-6-12(7-9-14)17(25)15(24)10-31-22-20(28)19(27)18(26)16(32-22)11-30-21(29)13-4-2-1-3-5-13/h1-9,15-20,22-28H,10-11H2/t15-,16+,17-,18+,19-,20+,22+/m0/s1 450.15 73349173 CHEMBL2419615 BXGC0045195 thiophene-2-aldoxime C5H5NOS GASLBPLHYRZLLT-GQCTYLIASA-N O/N=C/c1cccs1 InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H/b6-4+ 127.01 6876527 CHEMBL2420347 BXGC0045196 n.a C17H18O5 VSAAZASKZGNSDL-SUMWQHHRSA-N COc1cc2c(cc1OC)OC[C@H]([C@@H]2O)c1ccc(cc1)O InChI=1S/C17H18O5/c1-20-15-7-12-14(8-16(15)21-2)22-9-13(17(12)19)10-3-5-11(18)6-4-10/h3-8,13,17-19H,9H2,1-2H3/t13-,17+/m0/s1 302.12 72701895 CHEMBL2431346 BXGC0045197 n.a C17H18O5 OWZQLGWYJGXUMM-SUMWQHHRSA-N COc1ccc(cc1)[C@@H]1COc2c([C@H]1O)cc(c(c2)OC)O InChI=1S/C17H18O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-16(21-2)14(18)7-12(15)17(13)19/h3-8,13,17-19H,9H2,1-2H3/t13-,17+/m0/s1 302.12 72701896 CHEMBL2431347 BXGC0045198 n.a C18H18O5 VBWXGJWGYXIXET-ONEGZZNKSA-N COc1c(C/C=C/c2ccc3c(c2)OCO3)ccc(c1OC)O InChI=1S/C18H18O5/c1-20-17-13(7-8-14(19)18(17)21-2)5-3-4-12-6-9-15-16(10-12)23-11-22-15/h3-4,6-10,19H,5,11H2,1-2H3/b4-3+ 314.12 72701897 CHEMBL2431348 BXGC0045199 n.a C19H20O6 QIXCQNYHYZQJRY-SNAWJCMRSA-N COc1c(O)ccc(c1OC)C/C=C/c1cc(OC)c2c(c1)OCO2 InChI=1S/C19H20O6/c1-21-15-9-12(10-16-19(15)25-11-24-16)5-4-6-13-7-8-14(20)18(23-3)17(13)22-2/h4-5,7-10,20H,6,11H2,1-3H3/b5-4+ 344.13 72701898 CHEMBL2431349 BXGC0045200 Visartiside A C30H28O12 ZIZXPWFXOVLFSV-SJNSNYLYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)9-6-15-4-2-1-3-5-15)30(41-24)39-17-11-20(34)26-21(35)13-22(40-23(26)12-17)16-7-8-18(32)19(33)10-16/h1-12,22,24,27-34,37-38H,13-14H2/b9-6+/t22-,24+,27+,28-,29+,30+/m0/s1 [(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate 580.16 46184559 CHEMBL1077012 BXGC0045201 (Rel 6S,7R,8S,9R)-6-Methoxy-5(10),14-Halimadien-7,13-Diol C21H36O3 MOSBXEUBWDRPSK-LJLVOHHFSA-N CO[C@@H]1[C@H](O)[C@@H](C)[C@@](C2=C1C(C)(C)CCC2)(C)CCC(C=C)(O)C InChI=1S/C21H36O3/c1-8-20(5,23)12-13-21(6)14(2)17(22)18(24-7)16-15(21)10-9-11-19(16,3)4/h8,14,17-18,22-23H,1,9-13H2,2-7H3/t14-,17-,18+,20?,21-/m1/s1 (1S,2R,3S,4R)-4-(3-hydroxy-3-methylpent-4-enyl)-1-methoxy-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-ol 336.27 72375122 CHEMBL2436603 BXGC0045202 n.a C20H32O2 KARUSPOBGJZEMI-DLAKKVDASA-N C=CC(CC[C@]1(C)[C@H](C)CC[C@@]2(C1CC(=O)C=C2C)C)(O)C InChI=1S/C20H32O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,17,22H,1,8-11,13H2,2-6H3/t14-,17?,18?,19+,20-/m1/s1 304.24 73357084 CHEMBL2436606 BXGC0045203 Viteagnusin F C23H38O7 GSXSRLNHVCOZGT-XFUNCDTHSA-N CO[C@H]1O[C@@H]2[C@@]([C@@H]1O)(O)CC[C@@]1(O2)[C@H](C)C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C InChI=1S/C23H38O7/c1-13-12-15(28-14(2)24)16-20(3,4)8-7-9-21(16,5)23(13)11-10-22(26)17(25)18(27-6)29-19(22)30-23/h13,15-19,25-26H,7-12H2,1-6H3/t13-,15-,16+,17-,18+,19+,21+,22-,23-/m1/s1 [(1R,2'S,3R,3'S,3'aR,4R,4aS,7'aR,8aS)-3',3'a-dihydroxy-2'-methoxy-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,6'-3,4,5,7a-tetrahydro-2H-furo[2,3-b]pyran]-1-yl] acetate 426.26 44475041 CHEMBL2436608 BXGC0045204 Viteagnusin G C23H38O7 GSXSRLNHVCOZGT-BETHHPKWSA-N CO[C@@H]1O[C@H]2[C@@]([C@@H]1O)(O)CC[C@@]1(O2)[C@H](C)C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C InChI=1S/C23H38O7/c1-13-12-15(28-14(2)24)16-20(3,4)8-7-9-21(16,5)23(13)11-10-22(26)17(25)18(27-6)29-19(22)30-23/h13,15-19,25-26H,7-12H2,1-6H3/t13-,15-,16+,17-,18-,19-,21+,22-,23-/m1/s1 [(1R,2'R,3R,3'S,3'aR,4R,4aS,7'aS,8aS)-3',3'a-dihydroxy-2'-methoxy-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,6'-3,4,5,7a-tetrahydro-2H-furo[2,3-b]pyran]-1-yl] acetate 426.26 44475044 CHEMBL2436609 BXGC0045205 n.a C20H32O4 ATTIPSBEQLOBCO-FUCXWFLUSA-N O=C1OCC=C1CC[C@@]1(O)[C@H](C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C20H32O4/c1-13-5-6-15-18(2,3)16(21)8-10-19(15,4)20(13,23)11-7-14-9-12-24-17(14)22/h9,13,15-16,21,23H,5-8,10-12H2,1-4H3/t13-,15+,16+,19+,20-/m1/s1 336.23 51040815 CHEMBL2436610 BXGC0045206 (Rel 3S,5S,8R,9R,10S)-3-Acetoxy-9-Hydroxy-13(14)-Labden-16,15-Olide C22H34O5 LEEPSVTWQNEWST-NDOLZWLNSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@]2(O)CCC1=CCOC1=O)C)C InChI=1S/C22H34O5/c1-14-6-7-17-20(3,4)18(27-15(2)23)9-11-21(17,5)22(14,25)12-8-16-10-13-26-19(16)24/h10,14,17-18,25H,6-9,11-13H2,1-5H3/t14-,17+,18+,21+,22-/m1/s1 [(2S,4aS,5R,6R,8aS)-5-hydroxy-1,1,4a,6-tetramethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,6,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate 378.24 72375238 CHEMBL2436611 BXGC0045207 (7S,8R)-9'-Methoxydihydroconiferyl Alcohol C21H24O7 ACYTYNNPYAXFFE-JEKBROINSA-N COC(/C=C/c1cc(OC)c2c(c1)[C@H](CO)[C@H](O2)c1ccc(c(c1)OC)O)O InChI=1S/C21H24O7/c1-25-17-10-13(5-6-16(17)23)20-15(11-22)14-8-12(4-7-19(24)27-3)9-18(26-2)21(14)28-20/h4-10,15,19-20,22-24H,11H2,1-3H3/b7-4+/t15-,19?,20+/m0/s1 4-[(2S,3R)-5-[(E)-3-hydroxy-3-methoxyprop-1-enyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 388.15 72375239 CHEMBL2436612 BXGC0045208 n.a C31H36O11 PFZFCRCFYYFTPE-WNPYTJSGSA-N OCC(C(c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)[C@@H]1OCC2C1CO[C@H]2c1cc(OC)c(c(c1)OC)O InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(34)27(13-32)42-22-8-6-17(10-24(22)37-2)30-19-14-41-31(20(19)15-40-30)18-11-25(38-3)29(35)26(12-18)39-4/h5-12,19-20,27-28,30-35H,13-15H2,1-4H3/t19?,20?,27?,28?,30-,31-/m0/s1 584.23 73349492 CHEMBL2436615 BXGC0045209 Lancerin C19H18O11 LHOFSAMRRKVGMM-GKYWSENQSA-N OC[C@@H]1O[C@H](Oc2c(O)cc(c3c2oc2ccc(cc2c3=O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H18O11/c20-5-11-14(25)15(26)16(27)19(29-11)30-17-9(23)4-8(22)12-13(24)7-3-6(21)1-2-10(7)28-18(12)17/h1-4,11,14-16,19-23,25-27H,5H2/t11-,14-,15+,16-,19+/m0/s1 1,3,7-trihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 422.08 73346479 CHEMBL2436932 BXGC0045210 2',3,4-Trihydroxy-4',6'-Dimethoxychalcone C17H16O6 OLHMLJHXCUWPOE-GQCTYLIASA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C17H16O6/c1-22-11-8-15(21)17(16(9-11)23-2)13(19)6-4-10-3-5-12(18)14(20)7-10/h3-9,18,20-21H,1-2H3/b6-4+ (E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one 316.09 44428614 CHEMBL244042 BXGC0045211 n.a C29H34O11 HNJAWPSGFNODRH-WGTDDYQRSA-N COC(=O)[C@@H]([C@H]1[C@]2(C)C[C@]3([C@]1(C)[C@H]1CC[C@@]4(C(=CC(=O)O[C@H]4c4cocc4)[C@@]1([C@H]3[C@H](C2=O)O)O)C)OC(=O)C)O InChI=1S/C29H34O11/c1-13(30)40-28-12-26(3)20(19(33)24(35)37-5)27(28,4)15-6-8-25(2)16(29(15,36)21(28)18(32)22(26)34)10-17(31)39-23(25)14-7-9-38-11-14/h7,9-11,15,18-21,23,32-33,36H,6,8,12H2,1-5H3/t15-,18-,19-,20+,21+,23+,25-,26+,27-,28+,29+/m1/s1 558.21 71718798 CHEMBL2448528 BXGC0045212 n.a C34H46O6 LRCJVQJYXQCXDX-PNURKKAPSA-N CCCCCCCC/C=C\C/C=C\CCCCC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C34H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)40-30(23-20-25(2)3)26-24-29(37)32-27(35)21-22-28(36)33(32)34(26)39/h11-12,14-15,20-22,24,30,35-36H,4-10,13,16-19,23H2,1-3H3/b12-11-,15-14-/t30-/m1/s1 550.33 44438574 CHEMBL247861 BXGC0045213 Vernomenin Acetate C17H18O6 JCAFTIWWSUWCTE-KAHPBISDSA-N C=C[C@@]12COC(=O)C(=C)[C@H]2[C@@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C InChI=1S/C17H18O6/c1-5-17-6-11-12(8(2)16(20)23-11)14(22-10(4)18)13(17)9(3)15(19)21-7-17/h5,11-14H,1-3,6-7H2,4H3/t11-,12+,13+,14-,17+/m1/s1 318.11 44444894 CHEMBL248563 BXGC0045214 gigantamide A C18H22N2O3 BJWYJZGECNLLCG-MDZDMXLPSA-N OC1C=C(C(=O)N1CCCCN=C(/C=C/c1ccccc1)O)C InChI=1S/C18H22N2O3/c1-14-13-17(22)20(18(14)23)12-6-5-11-19-16(21)10-9-15-7-3-2-4-8-15/h2-4,7-10,13,17,22H,5-6,11-12H2,1H3,(H,19,21)/b10-9+ 314.16 23655945 CHEMBL249250 BXGC0045215 Neocarthamin C21H22O11 YYSRTHIUABRSAB-UZWZRHDMSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c3c2C(=O)CC(O3)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(32-14)31-13-6-11(25)16(26)20-15(13)10(24)5-12(30-20)8-1-3-9(23)4-2-8/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12?,14-,17-,18+,19-,21-/m1/s1 450.12 5320057 CHEMBL250694 BXGC0045216 xerophilusin IV C20H28O6 HSNHHKCWUXSXSA-IZZIWLOZSA-N OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O InChI=1S/C20H28O6/c1-10-11-4-5-12-18-7-3-6-17(2,8-21)13(18)16(24)20(25,26-9-18)19(12,14(10)22)15(11)23/h11-13,15-16,21,23-25H,1,3-9H2,2H3/t11-,12-,13+,15+,16-,17-,18+,19-,20-/m0/s1 364.19 23626811 CHEMBL251231 BXGC0045217 liatrin C22H26O8 PVBVYSOUXOHMEA-ACUBEUJWSA-N C/C=C(\C(=O)O[C@@H]1C[C@]2(C)C=C[C@@](O2)(/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/COC(=O)C InChI=1S/C22H26O8/c1-6-15(11-27-14(4)23)20(25)29-17-10-21(5)7-8-22(26,30-21)12(2)9-16-18(17)13(3)19(24)28-16/h6-9,16-18,26H,3,10-11H2,1-2,4-5H3/b12-9-,15-6-/t16-,17-,18+,21+,22-/m1/s1 418.16 5281476 CHEMBL251236 BXGC0045218 Tamaulipin B C15H20O3 XQVSREKNQZKAKU-RDUBSVMPSA-N C/C/1=C/C[C@@H](O)/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5-,10-8+/t12-,13+,14+/m0/s1 248.14 CHEMBL251598 BXGC0045219 XEROPHILUSIN X C24H34O8 MXUAEXLFUVYPMG-RRPWXPDESA-N CC(=O)O[C@H]1C[C@H]2C(=C)[C@@H]([C@@]3([C@@H]1[C@@]14CCCC([C@H]4[C@@H]([C@@]3(OC1)O)OC(=O)C)(C)C)[C@@H]2O)O InChI=1S/C24H34O8/c1-11-14-9-15(31-12(2)25)16-22-8-6-7-21(4,5)17(22)20(32-13(3)26)24(29,30-10-22)23(16,18(11)27)19(14)28/h14-20,27-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,18-,19+,20-,22+,23-,24-/m0/s1 450.23 44445745 CHEMBL251683 BXGC0045220 1-[5-(2-Methoxy-4,4-Dihydroxydihydrochalconyl)]-1-(4-Hydroxyphenyl)-3-(2-Methoxy-4-Hydroxyphenyl)Propane C32H32O7 KJDKNNNKRLAENJ-UHFFFAOYSA-N COc1cc(O)c(cc1CCC(=O)c1ccc(cc1)O)C(c1ccc(cc1)O)CCc1ccc(cc1OC)O InChI=1S/C32H32O7/c1-38-31-18-26(35)14-7-22(31)8-15-27(20-3-10-24(33)11-4-20)28-17-23(32(39-2)19-30(28)37)9-16-29(36)21-5-12-25(34)13-6-21/h3-7,10-14,17-19,27,33-35,37H,8-9,15-16H2,1-2H3 3-[4-hydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-methoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one 528.21 44445075 50222766 CHEMBL251977 BXGC0045221 Longikaurin D C22H30O7 XQPBZGQNCZAVQT-DOBWZTAESA-N CC(=O)OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3[C@H](O)C[C@H](C1)C(=C)C2=O InChI=1S/C22H30O7/c1-11-13-7-14(24)15-20-6-4-5-19(3,9-28-12(2)23)16(20)18(26)22(27,29-10-20)21(15,8-13)17(11)25/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14-,15+,16-,18+,19+,20-,21+,22+/m1/s1 406.2 44445755 CHEMBL252105 BXGC0045222 Hebeirubescensins H C20H28O7 BTWFVPFIPDEZTE-RNXOQALLSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC([C@@]23[C@H](O)CCC([C@H]2[C@@H]1O)(C)C)O InChI=1S/C20H28O7/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,27-16(18)25)19(10,13(8)22)14(9)23/h9-12,14-16,21,23-26H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14+,15-,16?,18-,19-,20-/m0/s1 380.18 44445765 CHEMBL252114 BXGC0045223 5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-3,7-Dimethoxy-2,3-Dihydrochromen-4-One C18H18O7 UMLUSIZQABTJOI-UHFFFAOYSA-N COc1cc2OC(c3ccc(c(c3)O)OC)C(C(=O)c2c(c1)O)OC InChI=1S/C18H18O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,17-20H,1-3H3 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-2,3-dihydrochromen-4-one 346.11 44446554 CHEMBL252252 BXGC0045224 (3E,4R,5S)-4-hydroxy-5-methyl-3-tetradecylidene-oxolan-2-one C19H34O3 KBHLNNQHHPFDSG-DBTFZPMKSA-N CCCCCCCCCCCCC/C=C\1/C(=O)O[C@H]([C@H]1O)C InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-14H2,1-2H3/b17-15+/t16-,18+/m0/s1 (3E,4S,5S)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one 310.25 11301366 CHEMBL4215699 BXGC0045225 n.a C33H42O4 LTDDHUQIMJCFPX-YMHHMKOLSA-N CC(=CC[C@@]12C[C@H](CC=C(C)C)C([C@@](C2=O)(C(=C(C1=O)C(=O)c1ccccc1)O)CC=C(C)C)(C)C)C InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,36H,15,18-20H2,1-8H3/t25-,32+,33+/m0/s1 502.31 CHEMBL252348 BXGC0045226 Lucidamine B C33H39NO5 JBKDWQUWYFBOCS-QFIPXVFZSA-N C=CC(c1c(O)c(O)c(c2c1c1N(C)[C@@H](CC(=O)C)c3c(c1cc2)ccc(c3OC)OC)C(C=C)(C)C)(C)C InChI=1S/C33H39NO5/c1-11-32(4,5)26-21-14-13-20-19-15-16-23(38-9)31(39-10)24(19)22(17-18(3)35)34(8)28(20)25(21)27(30(37)29(26)36)33(6,7)12-2/h11-16,22,36-37H,1-2,17H2,3-10H3/t22-/m0/s1 1-[(6S)-2,3-dihydroxy-7,8-dimethoxy-5-methyl-1,4-bis(2-methylbut-3-en-2-yl)-6H-benzo[c]phenanthridin-6-yl]propan-2-one 529.28 23656475 CHEMBL252914 BXGC0045227 n.a C20H32O3 LJSYRQSDMJDHAQ-RNAQZQGESA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]([C@H](C1)C(=C)[C@H]3O)O)C InChI=1S/C20H32O3/c1-12-13-10-20(17(12)23)8-5-15-18(2,11-21)6-4-7-19(15,3)16(20)9-14(13)22/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18-,19-,20-/m1/s1 320.24 90670216 CHEMBL3233975 BXGC0045228 tomentodiplacol C26H30O8 IMLYVWIWEAZRNK-ACNRMZSJSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C/C=C(/CCC(C(=C)C)O)\C InChI=1S/C26H30O8/c1-13(2)17(27)9-6-14(3)5-8-16-19(29)12-21-22(23(16)30)24(31)25(32)26(34-21)15-7-10-18(28)20(11-15)33-4/h5,7,10-12,17,25-30,32H,1,6,8-9H2,2-4H3/b14-5+/t17?,25-,26+/m0/s1 470.19 23626478 CHEMBL253151 BXGC0045229 2-(3,4-Dihydroxyphenyl)-5-Hydroxy-3,7-Dimethoxy-2,3-Dihydrochromen-4-One C17H16O7 KTQFOHHZQDGISL-UHFFFAOYSA-N COc1cc2OC(c3ccc(c(c3)O)O)C(C(=O)c2c(c1)O)OC InChI=1S/C17H16O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,16-20H,1-2H3 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-2,3-dihydrochromen-4-one 332.09 44446552 CHEMBL253249 BXGC0045230 4-[4-(1,3-Benzodioxol-5-Yl)-1-Methoxy-2,3-Dimethylbutyl]-2-Methoxyphenol C21H26O5 GTPIPDMTEBZKCI-UHFFFAOYSA-N COC(C(C(Cc1ccc2c(c1)OCO2)C)C)c1ccc(c(c1)OC)O InChI=1S/C21H26O5/c1-13(9-15-5-8-18-20(10-15)26-12-25-18)14(2)21(24-4)16-6-7-17(22)19(11-16)23-3/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3 4-[4-(1,3-benzodioxol-5-yl)-1-methoxy-2,3-dimethylbutyl]-2-methoxyphenol 358.18 44447178 CHEMBL253432 BXGC0045231 n.a C15H20O3 VPFADTWMSCOYGD-HIQSBDGRSA-N O=CC(C1=C[C@]2(C)[C@@H](C)CC[C@H](C2=CC1=O)O)C InChI=1S/C15H20O3/c1-9(8-16)11-7-15(3)10(2)4-5-13(17)12(15)6-14(11)18/h6-10,13,17H,4-5H2,1-3H3/t9?,10-,13+,15+/m0/s1 248.14 23627126 CHEMBL253776 BXGC0045232 3,4'-O-Dimethylquercetin C17H16O7 YMSMRPNRLZXMMQ-UHFFFAOYSA-N COC1C(Oc2c(C1=O)c(O)cc(c2)O)c1ccc(c(c1)O)OC InChI=1S/C17H16O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,16-20H,1-2H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-2,3-dihydrochromen-4-one 332.09 44446550 CHEMBL253946 BXGC0045233 COCHINCHINENENE A C33H34O6 IEXCFHSPKFFVGU-AATRIKPKSA-N COc1ccc(cc1)C(c1c(OC)cc(cc1OC)/C=C/c1ccc(cc1)O)CCc1ccc(cc1OC)O InChI=1S/C33H34O6/c1-36-28-16-10-24(11-17-28)29(18-12-25-9-15-27(35)21-30(25)37-2)33-31(38-3)19-23(20-32(33)39-4)6-5-22-7-13-26(34)14-8-22/h5-11,13-17,19-21,29,34-35H,12,18H2,1-4H3/b6-5+ 526.24 23655742 50222764 CHEMBL254229 BXGC0045234 Cochinchinenene C C31H30O6 BADBXHHJFGZPSY-ZZXKWVIFSA-N COc1cc(O)cc(c1C(c1ccc(cc1)O)CCc1ccc(cc1OC)O)/C=C/c1ccc(cc1)O InChI=1S/C31H30O6/c1-36-29-18-26(34)15-9-22(29)10-16-28(21-7-13-25(33)14-8-21)31-23(17-27(35)19-30(31)37-2)6-3-20-4-11-24(32)12-5-20/h3-9,11-15,17-19,28,32-35H,10,16H2,1-2H3/b6-3+ 4-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol 498.2 23655741 50222762 CHEMBL254439 BXGC0045235 COCHINCHINENENE D C30H28O6 VJKKCVLVWDXUQG-GORDUTHDSA-N COc1cc(O)ccc1CCC(c1c(O)cc(cc1/C=C/c1ccc(cc1)O)O)c1ccc(cc1)O InChI=1S/C30H28O6/c1-36-29-18-25(33)14-8-21(29)9-15-27(20-6-12-24(32)13-7-20)30-22(16-26(34)17-28(30)35)5-2-19-3-10-23(31)11-4-19/h2-8,10-14,16-18,27,31-35H,9,15H2,1H3/b5-2+ 484.19 23655937 50222760 CHEMBL254440 BXGC0045236 palmarumycin CP(1) C20H12O4 LVOXAJYEGVDSQA-UHFFFAOYSA-N O=C1C=CC2(c3c1c(O)ccc3)Oc1cccc3c1c(O2)ccc3 InChI=1S/C20H12O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-11,21H 316.07 196959 50218814 CHEMBL88230 BXGC0045237 (2R)-2-(4-Hydroxyphenyl)-6-[1-(4-Hydroxyphenyl)-3-(4-Hydroxy-2-Methoxyphenyl)Propyl]-8-Methylchroman-7-Ol C32H32O6 ZYNHARKRZSKBAU-ZBAATNBSSA-N COc1cc(O)ccc1CCC(c1cc2CC[C@@H](Oc2c(c1O)C)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C32H32O6/c1-19-31(36)28(17-23-9-16-29(38-32(19)23)21-5-12-25(34)13-6-21)27(20-3-10-24(33)11-4-20)15-8-22-7-14-26(35)18-30(22)37-2/h3-7,10-14,17-18,27,29,33-36H,8-9,15-16H2,1-2H3/t27?,29-/m1/s1 (2R)-6-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol 512.22 23655938 50222761 CHEMBL254647 BXGC0045238 Cochinchinenin B C33H34O7 QFWXEYRQNKRQDH-UHFFFAOYSA-N COc1cc(OC)c(cc1CCC(=O)c1ccc(cc1)O)C(c1ccc(cc1)O)CCc1ccc(cc1OC)O InChI=1S/C33H34O7/c1-38-31-19-27(36)15-8-23(31)9-16-28(21-4-11-25(34)12-5-21)29-18-24(32(39-2)20-33(29)40-3)10-17-30(37)22-6-13-26(35)14-7-22/h4-8,11-15,18-20,28,34-36H,9-10,16-17H2,1-3H3 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one 542.23 23634523 50222763 CHEMBL254648 BXGC0045239 COCHINCHINENIN C C33H34O7 SLJWKFROLINAGW-UHFFFAOYSA-N COc1ccc(cc1)C(c1cc(CCC(=O)c2ccc(cc2)O)c(cc1O)OC)CCc1ccc(cc1OC)O InChI=1S/C33H34O7/c1-38-27-14-7-21(8-15-27)28(16-9-23-6-13-26(35)19-32(23)39-2)29-18-24(33(40-3)20-31(29)37)10-17-30(36)22-4-11-25(34)12-5-22/h4-8,11-15,18-20,28,34-35,37H,9-10,16-17H2,1-3H3 542.23 23634528 50222767 CHEMBL254649 BXGC0045240 n.a C40H47N7O11 OAZXQDPEWAUFRS-MEGZMBDLSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)cc(c3O)N(=O)=O)O InChI=1S/C40H47N7O11/c1-21-35(49)42-22(2)38(52)44(4)30(16-24-8-12-27(57-7)13-9-24)37(51)43-23(3)39(53)46(6)32-17-25-10-14-28(15-11-25)58-33-20-26(18-29(34(33)48)47(55)56)19-31(36(50)41-21)45(5)40(32)54/h8-15,18,20-23,30-32,48H,16-17,19H2,1-7H3,(H,41,50)(H 801.33 44455361 CHEMBL255172 BXGC0045241 n.a C41H49N7O11 QZCXDSFOCVUAHG-KAFNCUNNSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)cc(c3OC)N(=O)=O)O InChI=1S/C41H49N7O11/c1-22-36(49)43-23(2)39(52)45(4)31(17-25-9-13-28(57-7)14-10-25)38(51)44-24(3)40(53)47(6)33-18-26-11-15-29(16-12-26)59-34-21-27(19-30(48(55)56)35(34)58-8)20-32(37(50)42-22)46(5)41(33)54/h9-16,19,21-24,31-33H,17-18,20H2,1-8H3,(H,42,50)(H 815.35 44455362 CHEMBL255173 BXGC0045242 n.a C48H76O22 QCEJNSUFOBLNLD-MTJZKYCXSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3[C@H](O)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O22/c1-43(41(62)64-6)9-11-48(42(63)70-40-35(61)32(58)29(55)25(17-50)67-40)12-10-46(4)20(21(48)14-43)13-22(52)36-44(2)15-23(53)37(45(3,19-51)27(44)7-8-47(36,46)5)69-38-33(59)30(56)26(18-65-38)68-39-34(60)31(57)28(54)24(16-49)66-39/h13,21-40, 1004.48 24770100 CHEMBL256132 BXGC0045243 n.a C49H78O22 IKEWLGVYXICOOS-CZPXETBFSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3[C@H](OC)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H78O22/c1-44(42(62)65-7)10-12-49(43(63)71-41-36(61)33(58)30(55)26(18-51)68-41)13-11-47(4)21(22(49)15-44)14-24(64-6)37-45(2)16-23(53)38(46(3,20-52)28(45)8-9-48(37,47)5)70-39-34(59)31(56)27(19-66-39)69-40-35(60)32(57)29(54)25(17-50)67-40/h14,22- 1018.5 24770162 CHEMBL256133 BXGC0045244 n.a C59H94O28 NBNAOSJJHSGRFO-QBGVXYMISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O) InChI=1S/C59H94O28/c1-24-34(65)38(69)41(72)48(80-24)85-46-40(71)37(68)30(20-61)82-51(46)86-45-35(66)27(63)21-79-50(45)84-44-28(64)22-78-47(43(44)74)83-33-11-12-55(3)31(56(33,4)23-62)10-13-58(6)32(55)9-8-25-26-18-54(2,52(75)77-7)14-16-59(26,17-15-57(25,58) 1250.59 44448291 CHEMBL256355 BXGC0045245 5,6-Dihydroxy-2-Methoxy-5-(1-Phenylallyl)Cyclohex-2-Ene-1,4-Dione C16H16O5 WQCNPLOKEWOMRG-UHFFFAOYSA-N COC1=CC(=O)C(C(C1=O)O)(O)C(c1ccccc1)C=C InChI=1S/C16H16O5/c1-3-11(10-7-5-4-6-8-10)16(20)13(17)9-12(21-2)14(18)15(16)19/h3-9,11,15,19-20H,1H2,2H3 5,6-dihydroxy-2-methoxy-5-(1-phenylprop-2-enyl)cyclohex-2-ene-1,4-dione 288.1 24761039 CHEMBL256508 BXGC0045246 n.a C41H49N7O11 UIOVMVMPINDBGQ-KAFNCUNNSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)c(cc3OC)N(=O)=O)O InChI=1S/C41H49N7O11/c1-22-36(49)43-23(2)39(52)45(4)31(17-25-9-13-28(57-7)14-10-25)37(50)44-24(3)40(53)47(6)33-18-26-11-15-29(16-12-26)59-35-20-27(30(48(55)56)21-34(35)58-8)19-32(38(51)42-22)46(5)41(33)54/h9-16,20-24,31-33H,17-19H2,1-8H3,(H,42,51)(H,43,49 815.35 44455291 CHEMBL257460 BXGC0045247 n.a C41H50N6O10 SGOGBYJZVOEWDW-LZQLRFBTSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)c(O)cc3OC)O InChI=1S/C41H50N6O10/c1-22-36(49)43-23(2)39(52)45(4)30(17-25-9-13-28(55-7)14-10-25)37(50)44-24(3)40(53)47(6)32-18-26-11-15-29(16-12-26)57-35-20-27(33(48)21-34(35)56-8)19-31(38(51)42-22)46(5)41(32)54/h9-16,20-24,30-32,48H,17-19H2,1-8H3,(H,42,51)(H,43,49)(H 786.36 44455329 CHEMBL257622 BXGC0045248 n.a C15H22BrClO AOCXQJSHHUIKPB-AEGPPILISA-N O=C1C=C(C)[C@@]2(C(C1)(C)C)CC[C@]([C@H](C2)Cl)(C)Br InChI=1S/C15H22BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h7,12H,5-6,8-9H2,1-4H3/t12-,14-,15+/m0/s1 332.05 135017695 BXGC0045249 2-Methyl-2-(4-methyl-3-pentenyl)-5-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-7-hydroxy-8-acetyl-2H-1-benzopyran C28H38O4 XSSCFVOPJZDLBW-KGENOOAVSA-N C/C(=C\COc1cc(O)c(c2c1C=CC(O2)(C)CCC=C(C)C)C(=O)C)/CCC=C(C)C InChI=1S/C28H38O4/c1-19(2)10-8-12-21(5)14-17-31-25-18-24(30)26(22(6)29)27-23(25)13-16-28(7,32-27)15-9-11-20(3)4/h10-11,13-14,16,18,30H,8-9,12,15,17H2,1-7H3/b21-14+ 438.28 24770582 CHEMBL267701 BXGC0045250 Nicotinaldehyde C6H5NO QJZUKDFHGGYHMC-UHFFFAOYSA-N O=Cc1cccnc1 InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H pyridine-3-carbaldehyde 107.04 10371 50026863 CHEMBL268493 BXGC0045251 3',4',7-Triethoxyisoflavone C21H22O5 CYGZSNBBBWDCLM-UHFFFAOYSA-N CCOc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OCC)OCC InChI=1S/C21H22O5/c1-4-23-15-8-9-16-19(12-15)26-13-17(21(16)22)14-7-10-18(24-5-2)20(11-14)25-6-3/h7-13H,4-6H2,1-3H3 354.15 12016832 CHEMBL268502 BXGC0045252 Sc-560 C17H12ClF3N2O PQUGCKBLVKJMNT-UHFFFAOYSA-N COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)C(F)(F)F InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole 352.06 4306515 13065 CHEMBL26915 BXGC0045253 [(1R)-1-(5,8-Dihydroxy-1,4-Dioxonaphthalen-2-Yl)-4-Methylpent-3-Enyl] Pent-4-Enoate C21H22O6 QXZLBNXXSDDTEZ-QGZVFWFLSA-N C=CCCC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C21H22O6/c1-4-5-6-18(25)27-17(10-7-12(2)3)13-11-16(24)19-14(22)8-9-15(23)20(19)21(13)26/h4,7-9,11,17,22-23H,1,5-6,10H2,2-3H3/t17-/m1/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pent-4-enoate 370.14 9999214 CHEMBL276448 BXGC0045254 Sb-202190 C20H14FN3O QHKYPYXTTXKZST-UHFFFAOYSA-N Oc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)F)c1ccncc1 InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24) 331.11 5169 2RE 13531 CHEMBL278041 BXGC0045255 R 82913 C16H20ClN3S RCSLUNOLLUVOOG-NSHDSACASA-N CC(=CCN1Cc2cc(Cl)cc3c2n(C[C@@H]1C)c(n3)S)C InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1 321.11 3000237 DB08598 TB9 CHEMBL293498 BXGC0045256 Pleconaril C18H18F3N3O3 KQOXLKOJHVFTRN-UHFFFAOYSA-N Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole 381.13 1684 DB05105 W11 50111469 CHEMBL29609 BXGC0045257 Lonafarnib C27H31Br2ClN4O2 DHMTURDWPRKSOA-RUZDIDTESA-N Clc1cc(Br)c2c(c1)CCc1c([C@@H]2C2CCN(CC2)C(=O)CC2CCN(CC2)C(=N)O)ncc(c1)Br InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 4-[2-[4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[1,2]cyclohepta[2,4-b]pyridin-11-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide 636.05 148195 DB06448 336 14459 CHEMBL298734 BXGC0045258 Docetaxal C45H55NO15 LEMYAXKYCOBYOJ-OAGWZNDDSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(OC(C)(C)C)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C InChI=1S/C45H55NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1- 849.36 147895 CHEMBL302290 BXGC0045259 [(9R,10R)-8,8-Dimethyl-10-(2-Methylpropanoyloxy)-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] (E)-2-Methylbut-2-Enoate C23H26O7 NMJFVCKFWDELPC-CWTHKBIUSA-N C/C=C(/C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C InChI=1S/C23H26O7/c1-7-13(4)22(26)29-20-19(28-21(25)12(2)3)17-15(30-23(20,5)6)10-8-14-9-11-16(24)27-18(14)17/h7-12,19-20H,1-6H3/b13-7+/t19-,20-/m1/s1 [(9R,10R)-8,8-dimethyl-10-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate 414.17 44310195 CHEMBL302978 BXGC0045260 Taxol C C46H57NO14 BEHTXUBGUDGCNQ-IEAAAIHOSA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O InChI=1S/C46H57NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h10-11,13-20,30-32,35-38,40,50,52,56H,8-9, 847.38 9962663 CHEMBL306601 BXGC0045261 decursin C19H20O5 AGABNGOXUSXQDD-XKGFZTIGSA-N C/C=C(\C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C)/C InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m0/s1 [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate 328.13 776123 CHEMBL1631594 BXGC0045262 [(9R,10R)-8,8-Dimethyl-9-[(E)-2-Methylbut-2-Enoyl]Oxy-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] 2-Methylbutanoate C24H28O7 GRWOJBMSRFQRMT-TXOWBGNISA-N CCC(C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)/C(=C/C)/C)(C)C)C InChI=1S/C24H28O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h8-13,20-21H,7H2,1-6H3/b14-8+/t13?,20-,21-/m1/s1 [(9R,10R)-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbutanoate 428.18 44309848 CHEMBL307863 BXGC0045263 n.a C20H28O2 OAIHJXPEYJVLCP-SPPJZLJKSA-N O=C/C(=C/C=C/[C@@]1(C)[C@H]2[C@@H]1[C@@H]1[C@H](C(=C)CC2)CC[C@]1(C)O)/C InChI=1S/C20H28O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h5-6,10,12,15-18,22H,2,7-9,11H2,1,3-4H3/b10-5+,13-6+/t15-,16+,17-,18+,19-,20-/m0/s1 300.21 76320822 CHEMBL3087758 BXGC0045264 n.a C20H28O3 ZVJZJSRGRVMUND-SEMYFXIOSA-N C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)C[C@H]1OC(=O)C(=C1)C InChI=1S/C20H28O3/c1-11-5-6-15-17(16-14(11)7-8-20(16,4)22)19(15,3)10-13-9-12(2)18(21)23-13/h9,13-17,22H,1,5-8,10H2,2-4H3/t13-,14-,15+,16-,17+,19-,20-/m0/s1 316.2 76331705 CHEMBL3087761 BXGC0045265 n.a C20H30O2 JPLBDWOXWVPINR-WFNNNEERSA-N OC/C(=C\C=C\[C@@]1(C)[C@H]2[C@@H]1[C@@H]1[C@H](C(=C)CC2)CC[C@]1(C)O)/C InChI=1S/C20H30O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h5-6,10,15-18,21-22H,2,7-9,11-12H2,1,3-4H3/b10-5+,13-6-/t15-,16+,17-,18+,19-,20-/m0/s1 302.22 76335310 CHEMBL3087762 BXGC0045266 n.a C20H32O2 SCWVTPAEQRFEIF-MCWGWQKGSA-N OC/C(=C\CC[C@@]1(C)[C@H]2[C@@H]1[C@@H]1[C@H](C(=C)CC2)CC[C@]1(C)O)/C InChI=1S/C20H32O2/c1-13(12-21)6-5-10-19(3)16-8-7-14(2)15-9-11-20(4,22)17(15)18(16)19/h6,15-18,21-22H,2,5,7-12H2,1,3-4H3/b13-6-/t15-,16+,17-,18+,19-,20-/m0/s1 304.24 76331706 CHEMBL3087763 BXGC0045267 n.a C20H32O2 ROBJKCPQBUMHME-GVSAJKTOSA-N C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)C/C=C/C(O)(C)C InChI=1S/C20H32O2/c1-13-7-8-15-17(16-14(13)9-12-20(16,5)22)19(15,4)11-6-10-18(2,3)21/h6,10,14-17,21-22H,1,7-9,11-12H2,2-5H3/b10-6+/t14-,15+,16-,17+,19-,20-/m0/s1 304.24 76324485 CHEMBL3087764 BXGC0045268 n.a C21H34O3 UEGIIVCBJXWWFP-WOMSTJCLSA-N COC([C@@]1(C)[C@H]2[C@@H]1[C@@H]1[C@H](C(=C)CC2)CC[C@]1(C)O)/C=C/C(O)(C)C InChI=1S/C21H34O3/c1-13-7-8-15-18(17-14(13)9-12-20(17,4)23)21(15,5)16(24-6)10-11-19(2,3)22/h10-11,14-18,22-23H,1,7-9,12H2,2-6H3/b11-10+/t14-,15+,16?,17-,18+,20-,21+/m0/s1 334.25 76328042 CHEMBL3087765 BXGC0045269 n.a C20H32O2 LEITVYJSJGMDBE-CKMZXADDSA-N OC/C(=C\[C@H](C[C@@]1(C)[C@H]2[C@@H]1[C@H]1[C@H](C)CC[C@H]1C(=C)CC2)O)/C InChI=1S/C20H32O2/c1-12(11-21)9-15(22)10-20(4)17-8-6-13(2)16-7-5-14(3)18(16)19(17)20/h9,14-19,21-22H,2,5-8,10-11H2,1,3-4H3/b12-9-/t14-,15-,16+,17-,18+,19-,20+/m1/s1 304.24 76335311 CHEMBL3087766 BXGC0045270 n.a C18H16O7 FFMAMRFQOOHFDW-SEGSCTKESA-N OC[C@@H]1Oc2cc(/C=C/C(=O)O)ccc2O[C@@H]1c1ccc(c(c1)O)O InChI=1S/C18H16O7/c19-9-16-18(11-3-4-12(20)13(21)8-11)25-14-5-1-10(2-6-17(22)23)7-15(14)24-16/h1-8,16,18-21H,9H2,(H,22,23)/b6-2+/t16-,18+/m0/s1 344.09 76328065 50443534 CHEMBL3088126 BXGC0045271 2beta-(Hydroxymethyl)-3alpha-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin 7-acrylic acid C18H16O7 FFMAMRFQOOHFDW-SOPWNFQTSA-N OC[C@@H]1Oc2cc(/C=C/C(=O)O)ccc2O[C@H]1c1ccc(c(c1)O)O InChI=1S/C18H16O7/c19-9-16-18(11-3-4-12(20)13(21)8-11)25-14-5-1-10(2-6-17(22)23)7-15(14)24-16/h1-8,16,18-21H,9H2,(H,22,23)/b6-2+/t16-,18-/m0/s1 344.09 76309919 50443535 CHEMBL3088127 BXGC0045272 1-[5-Hydroxy-8-(2-Hydroxypropan-2-Yl)-2,2-Dimethyl-8,9-Dihydrofuro[2,3-H]Chromen-6-Yl]-3-(4-Methoxyphenyl)Propan-1-One C26H30O6 ICFJHRYTUSANOL-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)c1c2OC(Cc2c2c(c1O)C=CC(O2)(C)C)C(O)(C)C InChI=1S/C26H30O6/c1-25(2)13-12-17-22(28)21(19(27)11-8-15-6-9-16(30-5)10-7-15)24-18(23(17)32-25)14-20(31-24)26(3,4)29/h6-7,9-10,12-13,20,28-29H,8,11,14H2,1-5H3 1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-2,2-dimethyl-8,9-dihydrofuro[2,3-h]chromen-6-yl]-3-(4-methoxyphenyl)propan-1-one 438.2 73669806 CHEMBL3103544 BXGC0045273 1-(3,5-Dihydroxy-2,2-Dimethylchroman-6-Yl)-3-(4-Methoxyphenyl)Propan-1-One C21H24O5 SXUATLUQEIRYSG-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)c1ccc2c(c1O)CC(C(O2)(C)C)O InChI=1S/C21H24O5/c1-21(2)19(23)12-16-18(26-21)11-9-15(20(16)24)17(22)10-6-13-4-7-14(25-3)8-5-13/h4-5,7-9,11,19,23-24H,6,10,12H2,1-3H3 1-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-methoxyphenyl)propan-1-one 356.16 76328261 CHEMBL3103545 BXGC0045274 3-(4-Methoxyphenyl)-1-(3,5,7-Trihydroxy-2,2-Dimethyl-8-(3-Methylbut-2-Enyl)Chroman-6-Yl)Propan-1-One C26H32O6 LZXJHEPXISBUNX-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)CC(C(O2)(C)C)O InChI=1S/C26H32O6/c1-15(2)6-12-18-23(29)22(20(27)13-9-16-7-10-17(31-5)11-8-16)24(30)19-14-21(28)26(3,4)32-25(18)19/h6-8,10-11,21,28-30H,9,12-14H2,1-5H3 3-(4-methoxyphenyl)-1-[3,5,7-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propan-1-one 440.22 73669805 CHEMBL3103546 BXGC0045275 Methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate C12H17NO4 XLRBRYWTMDPGLK-UHFFFAOYSA-N COCc1ccc(n1CCCC(=O)OC)C=O InChI=1S/C12H17NO4/c1-16-9-11-6-5-10(8-14)13(11)7-3-4-12(15)17-2/h5-6,8H,3-4,7,9H2,1-2H3 methyl 4-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]butanoate 239.12 10911621 CHEMBL352400 BXGC0045276 10-(Chrysophanol-7'-Yl)-10-Hydroxychrysophanol-9-Anthrone C30H20O8 KSTMMFCURGNHNW-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)C1(O)c2cccc(c2C(=O)c2c1cc(C)cc2O)O InChI=1S/C30H20O8/c1-12-8-15-22(20(32)10-12)28(36)23-14(26(15)34)6-7-17(27(23)35)30(38)16-4-3-5-19(31)24(16)29(37)25-18(30)9-13(2)11-21(25)33/h3-11,31-33,35,38H,1-2H3 1,8-dihydroxy-6-methyl-2-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracene-9,10-dione 508.12 14584824 CHEMBL3104732 BXGC0045277 Chryslandicin C30H20O9 YRUMLFPFVRGJGH-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(O)(c1ccc3c(c1O)C(=O)c1c(C3=O)c(O)c(cc1O)C)c1c(C2=O)c(O)ccc1 InChI=1S/C30H20O9/c1-11-8-16-22(18(32)9-11)29(38)21-14(4-3-5-17(21)31)30(16,39)15-7-6-13-20(27(15)36)28(37)23-19(33)10-12(2)25(34)24(23)26(13)35/h3-10,31-34,36,39H,1-2H3 1,4,5-trihydroxy-2-methyl-6-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracene-9,10-dione 524.11 13940830 CHEMBL3104733 BXGC0045278 n.a C18H22O6 OEQIZINHSBTLBQ-HOTGVXAUSA-N COc1cc(ccc1O)C[C@@H]([C@H](Cc1ccc(c(c1)OC)O)O)O InChI=1S/C18H22O6/c1-23-17-9-11(3-5-13(17)19)7-15(21)16(22)8-12-4-6-14(20)18(10-12)24-2/h3-6,9-10,15-16,19-22H,7-8H2,1-2H3/t15-,16-/m0/s1 334.14 76324774 CHEMBL3104944 BXGC0045279 n.a C25H32O9 QQKYKRFSZPVBDT-DHIUTWEWSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)COC(=O)C InChI=1S/C25H32O9/c1-8-9-16-10-18(28-3)25(19(11-16)29-4)34-22(14-33-15(2)26)23(27)17-12-20(30-5)24(32-7)21(13-17)31-6/h8,10-13,22-23,27H,1,9,14H2,2-7H3/t22-,23-/m1/s1 476.2 76317428 CHEMBL3105551 BXGC0045280 n.a C29H44O3 HFYWMHYYAAQGEB-HRJDOSHVSA-N CC(=O)C1=C2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@]2(CC1=O)C)(C)CC[C@@H]1[C@]4(C)CC[C@H](C1(C)C)O InChI=1S/C29H44O3/c1-17(30)23-19(31)16-26(4)14-15-28(6)18(24(23)26)8-9-21-27(5)12-11-22(32)25(2,3)20(27)10-13-29(21,28)7/h18,20-22,32H,8-16H2,1-7H3/t18-,20+,21-,22-,26+,27+,28-,29-/m1/s1 440.33 76321227 CHEMBL3109397 BXGC0045281 3-Acetyl Catechin C17H14O8 NPWRSXJQDKRXOR-DLBZAZTESA-N CC(=O)O[C@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m0/s1 [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate 346.07 76313957 CHEMBL3109442 BXGC0045282 3,5,7-Triacetylcatechin C21H18O10 DJVADJFNDQYSQR-LEWJYISDSA-N CC(=O)Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](C(=O)c2c(c1)OC(=O)C)OC(=O)C InChI=1S/C21H18O10/c1-9(22)28-13-7-16(29-10(2)23)18-17(8-13)31-20(21(19(18)27)30-11(3)24)12-4-5-14(25)15(26)6-12/h4-8,20-21,25-26H,1-3H3/t20-,21+/m0/s1 [(2S,3S)-5,7-diacetyloxy-2-(3,4-dihydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate 430.09 76317499 CHEMBL3109443 BXGC0045283 Penta-Acetylcatechin C25H22O12 MNNMLZRGKMWAMG-LOSJGSFVSA-N CC(=O)Oc1cc2O[C@@H](c3ccc(c(c3)OC(=O)C)OC(=O)C)[C@@H](C(=O)c2c(c1)OC(=O)C)OC(=O)C InChI=1S/C25H22O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10,24-25H,1-5H3/t24-,25+/m0/s1 [(2S,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate 514.11 26368956 CHEMBL3109444 BXGC0045284 2-(3,4-Dihydroxybenzylidenyl)-3-(3,4-Dihydroxyphenyl)-4-Hydroxypentanedioic Acid C18H16O9 GRVCQHNOZLCUEA-YHYXMXQVSA-N OC(C(/C(=C/c1ccc(c(c1)O)O)/C(=O)O)c1ccc(c(c1)O)O)C(=O)O InChI=1S/C18H16O9/c19-11-3-1-8(6-13(11)21)5-10(17(24)25)15(16(23)18(26)27)9-2-4-12(20)14(22)7-9/h1-7,15-16,19-23H,(H,24,25)(H,26,27)/b10-5- (2Z)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxypentanedioic acid 376.08 57620293 50446665 CHEMBL3112597 BXGC0045285 Salvianolic Acid L C36H30O16 CLZDRNKNWXDFQT-UNTSIKIQSA-N OC(=O)[C@H](OC(=O)C1=Cc2ccc(c(c2C(C1c1ccc(c(c1)O)O)C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)O)O)Cc1ccc(c(c1)O)O InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29?,31?/m (2R)-2-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 76324956 50446663 CHEMBL3113339 BXGC0045286 (2E)-2-Ethylidene-4-Propan-2-Ylcyclopent-4-Ene-1,3-Dione C10H12O2 HDHWQBUJRLQQMJ-QPJJXVBHSA-N C/C=C/1\C(=O)C=C(C1=O)C(C)C InChI=1S/C10H12O2/c1-4-7-9(11)5-8(6(2)3)10(7)12/h4-6H,1-3H3/b7-4+ (2E)-2-ethylidene-4-propan-2-ylcyclopent-4-ene-1,3-dione 164.08 76310416 CHEMBL3113340 BXGC0045287 (2E)-4-Methyl-2-(2-Methylpropylidene)Cyclopent-4-Ene-1,3-Dione C10H12O2 QGALRMMLQPOPGK-XBXARRHUSA-N CC(/C=C/1\C(=O)C=C(C1=O)C)C InChI=1S/C10H12O2/c1-6(2)4-8-9(11)5-7(3)10(8)12/h4-6H,1-3H3/b8-4+ (2E)-4-methyl-2-(2-methylpropylidene)cyclopent-4-ene-1,3-dione 164.08 76310417 CHEMBL3113341 BXGC0045288 2-(2-Methylpropylidene)Cyclopent-4-Ene-1,3-Dione C9H10O2 DVWDTZYSDQYULE-UHFFFAOYSA-N CC(C=C1C(=O)C=CC1=O)C InChI=1S/C9H10O2/c1-6(2)5-7-8(10)3-4-9(7)11/h3-6H,1-2H3 2-(2-methylpropylidene)cyclopent-4-ene-1,3-dione 150.07 76328525 CHEMBL3113342 BXGC0045289 10-Deacetyltaxayunnanine A C44H55NO13 OUZGCGZMZBOCBH-MNLIZOKASA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O InChI=1S/C44H55NO13/c1-7-8-11-20-31(48)45-33(26-16-12-9-13-17-26)35(50)40(53)56-28-22-44(54)38(57-39(52)27-18-14-10-15-19-27)36-42(6,37(51)34(49)32(24(28)2)41(44,4)5)29(47)21-30-43(36,23-55-30)58-25(3)46/h9-10,12-19,28-30,33-36,38,47,49-50,54H,7-8,11,20-2 805.37 9875716 CHEMBL311365 BXGC0045290 n.a C19H30O7 QPBOUUUYBCDTKI-WWXUAXTJSA-N OC[C@H]1O[C@@H](OC(C/C=C/2\C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h6-7,11,14-18,20,22-24H,5,8-9H2,1-4H3/b13-6+/t11?,14-,15-,16+,17-,18-/m1/s1 370.2 76310564 CHEMBL3114753 BXGC0045291 n.a C19H30O7 QPBOUUUYBCDTKI-UNLFBOIASA-N OC[C@H]1O[C@@H](OC(C/C=C\2/C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h6-7,11,14-18,20,22-24H,5,8-9H2,1-4H3/b13-6-/t11?,14-,15-,16+,17-,18-/m1/s1 370.2 76335966 CHEMBL3114754 BXGC0045292 11-Methoxyrutecarprine C19H15N3O2 POMASUJAYQAJQZ-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2CCn2c1nc1ccccc1c2=O InChI=1S/C19H15N3O2/c1-24-11-6-7-12-13-8-9-22-18(17(13)20-16(12)10-11)21-15-5-3-2-4-14(15)19(22)23/h2-7,10,20H,8-9H2,1H3 317.12 378228 50131049 CHEMBL312149 BXGC0045293 DecinnamoyltaxinineJ C30H42O11 NTRHFSRAAXRZLC-FJANQRQLSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)C)[C@@H]3C(=C)[C@@H](O)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20-,21-,22-,23-,25-,26+,27+,28-,30+/m0/s1 578.27 14446187 CHEMBL312298 BXGC0045294 n.a C25H38O7 DRUDFVNYDQVNSU-NPKIKJJUSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1)[C@H](OC(=O)C)[C@@H]1C(O)CC(=C([C@H](C2)OC(=O)C)C1(C)C)C)C InChI=1S/C25H38O7/c1-13-10-19(29)22-23(32-16(4)28)18-11-17(30-14(2)26)8-9-25(18,7)12-20(31-15(3)27)21(13)24(22,5)6/h17-20,22-23,29H,8-12H2,1-7H3/t17-,18-,19?,20-,22-,23-,25-/m0/s1 450.26 44326976 CHEMBL319796 BXGC0045295 n.a C7H15NO5 CLVUFWXGNIFGNC-YGDHRDKVSA-N OCC1NC(CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3?,4?,5-,6+,7+ 193.1 50082234 CHEMBL320116 BXGC0045296 n.a C31H46O9 FMPIEMVVEJGMCY-UJMFWCJWSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)C[C@@H](C2=C(C[C@@H]([C@@H]1C2(C)C)OC(=O)[C@H](C(O)C)C)C)OC(=O)C)OC(=O)C InChI=1S/C31H46O9/c1-15-13-23(40-29(36)16(2)18(4)32)27-28(39-21(7)35)26-17(3)22(37-19(5)33)11-12-31(26,10)14-24(38-20(6)34)25(15)30(27,8)9/h16,18,22-24,26-28,32H,3,11-14H2,1-2,4-10H3/t16-,18?,22-,23-,24-,26-,27-,28-,31-/m0/s1 562.31 44326761 CHEMBL323283 BXGC0045297 n.a C21H30O7 QSVARWSZUOBURA-VXTMCFFMSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](OC(=O)O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C21H30O7/c1-10-15-11(23)7-13-20(3)6-4-5-19(2,9-22)12(20)8-14(28-18(26)27)21(13,16(10)24)17(15)25/h11-15,17,22-23,25H,1,4-9H2,2-3H3,(H,26,27)/t11-,12+,13-,14+,15+,17+,19+,20+,21-/m0/s1 394.2 90670207 CHEMBL3233963 BXGC0045298 (4S,5S,8R,9R,10R,13R)-10,19-Dihydroxy-1,15-Rosadien-3-One C20H30O3 DMNRNXPOMWACEA-WFDVMHAPSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1[C@]2(O)C=CC(=O)[C@]1(C)CO)C InChI=1S/C20H30O3/c1-5-17(2)10-11-19(4)14(12-17)6-7-15-18(3,13-21)16(22)8-9-20(15,19)23/h5,8-9,14-15,21,23H,1,6-7,10-13H2,2-4H3/t14-,15+,17-,18-,19-,20-/m1/s1 (1S,4aR,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one 318.22 90670329 CHEMBL3234205 BXGC0045299 (3R,4S,5R,8R,9R,13R)-3,4,19-Cyclopropan-5-Hydroxy-1(10),15-Rosadien-2-One C20H28O2 XNYPADCVPUHEKE-RCUJSYDTSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@]1(C2=CC(=O)[C@H]2[C@]1(C)C2)O)C InChI=1S/C20H28O2/c1-5-17(2)8-9-18(3)13(11-17)6-7-20(22)16(18)10-15(21)14-12-19(14,20)4/h5,10,13-14,22H,1,6-9,11-12H2,2-4H3/t13-,14+,17-,18-,19+,20+/m1/s1 (1aS,1bR,3aR,5R,7aR,9aR)-5-ethenyl-1b-hydroxy-1a,5,7a-trimethyl-1,2,3,3a,4,6,7,9a-octahydrocyclopropa[a]phenanthren-9-one 300.21 90670330 CHEMBL3234206 BXGC0045300 Ebractenoid H C20H30O3 DMNRNXPOMWACEA-NPYRMBCDSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1[C@@]2(O)C=CC(=O)[C@]1(C)CO)C InChI=1S/C20H30O3/c1-5-17(2)10-11-19(4)14(12-17)6-7-15-18(3,13-21)16(22)8-9-20(15,19)23/h5,8-9,14-15,21,23H,1,6-7,10-13H2,2-4H3/t14-,15+,17-,18-,19-,20+/m1/s1 (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one 318.22 90670333 CHEMBL3234210 BXGC0045301 Ebractenoid G C19H26O3 WRBYHCXJVBWVFG-SAKMYQHLSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)[C@@H](O)Cc1c2cc(O)c(c1C)O)C InChI=1S/C19H26O3/c1-5-18(3)6-7-19(4)13-9-16(21)17(22)11(2)12(13)8-15(20)14(19)10-18/h5,9,14-15,20-22H,1,6-8,10H2,2-4H3/t14-,15-,18+,19-/m0/s1 (4bR,7R,8aR,9S)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3,9-triol 302.19 90670334 CHEMBL3234211 BXGC0045302 Ebractenoid A C19H28O3 NIKHROFAFUSZHD-HQJJXPTPSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CCC([C@@H]1C2=CC(=O)O1)(C)C)CO InChI=1S/C19H28O3/c1-5-18(4)8-9-19(12-20)13(11-18)6-7-17(2,3)16-14(19)10-15(21)22-16/h5,10,13,16,20H,1,6-9,11-12H2,2-4H3/t13-,16+,18-,19+/m1/s1 (3aR,6aR,8R,10aS)-8-ethenyl-10a-(hydroxymethyl)-4,4,8-trimethyl-5,6,6a,7,9,10-hexahydro-3aH-benzo[6,7]cyclohepta[4,6-c]furan-2-one 304.2 90670335 CHEMBL3234212 BXGC0045303 Ebractenoid B C19H28O3 IJNNVZQLPKGNLI-FUUSMOTLSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)[C@@H](O)CC([C@@H]1C2=CC(=O)O1)(C)C)C InChI=1S/C19H28O3/c1-6-18(4)7-8-19(5)12-9-15(21)22-16(12)17(2,3)11-14(20)13(19)10-18/h6,9,13-14,16,20H,1,7-8,10-11H2,2-5H3/t13-,14-,16-,18+,19-/m0/s1 (3aR,6S,6aR,8R,10aR)-8-ethenyl-6-hydroxy-4,4,8,10a-tetramethyl-5,6,6a,7,9,10-hexahydro-3aH-benzo[6,7]cyclohepta[4,6-c]furan-2-one 304.2 90670336 CHEMBL3234213 BXGC0045304 (3S, 4S, 5R, 8R, 9R, 13R)-3,19-Dihydroxy-1(10),15-Rosadiene C20H32O2 LOMPYCNRFSPPGT-SNHWRCJTSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=CC[C@@H]([C@]1(C)CO)O)C InChI=1S/C20H32O2/c1-5-18(2)10-11-19(3)14(12-18)6-7-16-15(19)8-9-17(22)20(16,4)13-21/h5,8,14,16-17,21-22H,1,6-7,9-13H2,2-4H3/t14-,16-,17+,18-,19-,20-/m1/s1 (1S,2S,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-ol 304.24 90670337 CHEMBL3234214 BXGC0045305 Ebractenoid D C20H32O2 IKYRTDCRZLGSRA-JRNUACSKSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)[C@@H](O)C[C@@H]1C2=CC[C@@H](C1(C)C)O)C InChI=1S/C20H32O2/c1-6-19(4)9-10-20(5)13-7-8-17(22)18(2,3)14(13)11-16(21)15(20)12-19/h6-7,14-17,21-22H,1,8-12H2,2-5H3/t14-,15+,16+,17+,19-,20+/m1/s1 (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol 304.24 90670338 CHEMBL3234215 BXGC0045306 (3S,5R,8R,9S,13R)-3,20-Dihydroxy-1(10),15-Rosadiene C20H32O2 XHDDXJBGGUJQQL-XUMMFJMYSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=CC[C@@H](C1(C)C)O)CO InChI=1S/C20H32O2/c1-5-19(4)10-11-20(13-21)14(12-19)6-7-15-16(20)8-9-17(22)18(15,2)3/h5,8,14-15,17,21-22H,1,6-7,9-13H2,2-4H3/t14-,15-,17+,19-,20+/m1/s1 (2S,4bS,7R,8aR,10aR)-7-ethenyl-4b-(hydroxymethyl)-1,1,7-trimethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-ol 304.24 90670339 CHEMBL3234216 BXGC0045307 dihydrosesamin C20H20O6 JOCPSXXUQJXDBI-AUSJPIAWSA-N OC[C@H]1[C@H](CO[C@@H]1c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c21-8-15-14(5-12-1-3-16-18(6-12)25-10-23-16)9-22-20(15)13-2-4-17-19(7-13)26-11-24-17/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20+/m0/s1 [(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol 356.13 10871980 CHEMBL1079706 BXGC0045308 n.a C16H22O10 ZJDOESGVOWAULF-CCSCWUBBSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H]3[C@@H]2C(=CC3)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9+,10-,11+,12-,13+,15+,16-/m0/s1 374.12 129362042 BXGC0045309 3'''-O-Demethyltoddalin A C32H36O14 CUNNJWDUTDVNSE-ASGIRPLNSA-N COc1cc2oc(=O)ccc2c(c1C[C@@H](C(O)(C)C)OC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O)OC InChI=1S/C32H36O14/c1-31(2,40)25(12-18-22(42-3)13-23-17(29(18)43-4)7-10-27(37)44-23)46-30(39)32(41)14-21(35)28(38)24(15-32)45-26(36)9-6-16-5-8-19(33)20(34)11-16/h5-11,13,21,24-25,28,33-35,38,40-41H,12,14-15H2,1-4H3/b9-6+/t21-,24-,25+,28-,32+/m1/s1 [(2S)-1-(5,7-dimethoxy-2-oxochromen-6-yl)-3-hydroxy-3-methylbutan-2-yl] (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate 644.21 90655366 50008727 CHEMBL3235990 BXGC0045310 Toddalin B C32H38O10 KDIPEMZSOZWDHL-OTQLOIIPSA-N COc1cc2oc(=O)ccc2c(c1C[C@@H](C(O)(C)C)OC(=O)/C=C/c1c(O)cc(c(c1OC)CC=C(C)C)OC)OC InChI=1S/C32H38O10/c1-18(2)9-10-20-24(37-5)16-23(33)19(30(20)39-7)11-13-29(35)42-27(32(3,4)36)15-22-25(38-6)17-26-21(31(22)40-8)12-14-28(34)41-26/h9,11-14,16-17,27,33,36H,10,15H2,1-8H3/b13-11+/t27-/m0/s1 [(2S)-1-(5,7-dimethoxy-2-oxochromen-6-yl)-3-hydroxy-3-methylbutan-2-yl] (E)-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate 582.25 90655367 50008728 CHEMBL3235991 BXGC0045311 Toddacoumalone C30H29NO6 MBVIZLALYQOVGW-ONNQBUSKSA-N COc1cc(OC)c2c(c1/C=C/[C@H]1C[C@@H](C=C(C)C)c3c(O1)c1ccccc1n(c3=O)C)oc(=O)cc2 InChI=1S/C30H29NO6/c1-17(2)14-18-15-19(36-29-20-8-6-7-9-23(20)31(3)30(33)27(18)29)10-11-21-24(34-4)16-25(35-5)22-12-13-26(32)37-28(21)22/h6-14,16,18-19H,15H2,1-5H3/b11-10+/t18-,19+/m1/s1 (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-6-methyl-4-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyrano[3,2-c]quinolin-5-one 499.2 90655368 50008731 CHEMBL3235992 BXGC0045312 5-Methoxydihydroseselin C15H16O4 FFEMDYNYWWCISJ-UHFFFAOYSA-N COc1cc2OC(C)(C)CCc2c2c1ccc(=O)o2 InChI=1S/C15H16O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-5,8H,6-7H2,1-3H3 5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one 260.1 12112042 50008736 CHEMBL3235993 BXGC0045313 5,7-Dimethoxy-6-(3-Methylbutyl)-Coumarin C16H20O4 CKUPAJFPLMPMSM-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(c1CCC(C)C)OC InChI=1S/C16H20O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h7-10H,5-6H2,1-4H3 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one 276.14 90655370 50008741 CHEMBL3235997 BXGC0045314 5,7-Dimethoxy-8-(3-Methylbutyl)-Coumarin C16H20O4 APANCZNGWGZFCL-UHFFFAOYSA-N COc1cc(OC)c2c(c1CCC(C)C)oc(=O)cc2 InChI=1S/C16H20O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h7-10H,5-6H2,1-4H3 5,7-dimethoxy-8-(3-methylbutyl)chromen-2-one 276.14 90655371 50008743 CHEMBL3235999 BXGC0045315 Oblongifolin J C32H38O5 VFDSADAZGWKTDR-FURYIGOFSA-N CC(=CC[C@@]12C[C@H]3[C@@H]([C@](C1=O)(C(=O)c1ccccc1)C(=O)[C@@](C2=O)(C3(C)C)CC=C(C)C)CC(=O)C)C InChI=1S/C32H38O5/c1-19(2)13-15-30-18-24-23(17-21(5)33)32(27(30)36,25(34)22-11-9-8-10-12-22)28(37)31(26(30)35,29(24,6)7)16-14-20(3)4/h8-14,23-24H,15-18H2,1-7H3/t23-,24-,30-,31+,32+/m0/s1 (1R,3S,5R,7S,8S)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-enyl)-8-(2-oxopropyl)adamantane-2,4,9-trione 502.27 86302537 CHEMBL3236489 BXGC0045316 n.a C33H42O5 ATAVRQQGCGUVPX-BNGPZVTRSA-N CC(=CC[C@]12C[C@@H](C/C=C(/CCC=C(C)C)\C)C([C@@H](C2=O)C(=C(C1=O)OC(=O)c1ccccc1)O)(C)C)C InChI=1S/C33H42O5/c1-21(2)12-11-13-23(5)16-17-25-20-33(19-18-22(3)4)29(35)26(32(25,6)7)27(34)28(30(33)36)38-31(37)24-14-9-8-10-15-24/h8-10,12,14-16,18,25-26,34H,11,13,17,19-20H2,1-7H3/b23-16+/t25-,26-,33-/m1/s1 518.3 CHEMBL3236492 BXGC0045317 n.a C34H44O9 QMHSIKOTSLNLTD-VCSCPGBLSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](OCOCc3ccccc3)CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)C InChI=1S/C34H44O9/c1-19-26(38)16-25-30(41-21(3)35)29-20(2)27(40-18-39-17-24-12-10-9-11-13-24)14-15-34(29,8)32(43-23(5)37)31(42-22(4)36)28(19)33(25,6)7/h9-13,25,27,29-32H,2,14-18H2,1,3-8H3/t25-,27-,29-,30+,31+,32-,34+/m0/s1 596.3 9985963 CHEMBL326272 BXGC0045318 3-P-O-Coumaroyl-1,4,6'-O-Triacetyl Sucrose C27H34O16 JKZKIQWFVBPCHT-BTUCETIBSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1OC(=O)C)OC(=O)/C=C/c1ccc(cc1)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H34O16/c1-13(29)37-11-19-21(34)22(35)23(36)26(40-19)43-27(12-38-14(2)30)25(24(39-15(3)31)18(10-28)42-27)41-20(33)9-6-16-4-7-17(32)8-5-16/h4-9,18-19,21-26,28,32,34-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22+,23-,24-,25+,26-,27+/m1/s1 [(2S,3S,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 614.18 90676539 CHEMBL3262769 BXGC0045319 3-P-O-Coumaroyl-1,4',6'-O-Triacetyl Sucrose C27H34O16 RXPCAYUGVCVMEX-FWAKUVGUSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C InChI=1S/C27H34O16/c1-13(29)37-11-19-24(39-15(3)31)22(35)23(36)26(40-19)43-27(12-38-14(2)30)25(21(34)18(10-28)42-27)41-20(33)9-6-16-4-7-17(32)8-5-16/h4-9,18-19,21-26,28,32,34-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23-,24-,25+,26-,27+/m1/s1 [(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 614.18 90676540 CHEMBL3262770 BXGC0045320 3-O-Feruloyl-1,2,6,-O-Triacetyl Sucrose C27H34O17 GPRGICKQIUUCOG-DCSFWXSNSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)O)O InChI=1S/C27H34O17/c1-12(29)38-10-19-21(35)23(37)24(40-14(3)31)26(41-19)44-27(11-39-13(2)30)25(22(36)18(9-28)43-27)42-20(34)7-5-15-4-6-16(32)17(33)8-15/h4-8,18-19,21-26,28,32-33,35-37H,9-11H2,1-3H3/b7-5+/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 630.18 90676541 CHEMBL3262772 BXGC0045321 handelin C32H40O8 SZQWAXGDCUONOB-QKARTHDOSA-N CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@@]1(C[C@]45[C@H]([C@@]1(C)C=C4)[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]5(C)O)C(=O)O3)C(=CC2)C InChI=1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18-,19+,20-,21-,22+,23-,24+,25-,28+,29+,30+,31-,32-/m0/s1 552.27 90474153 CHEMBL3264099 BXGC0045322 n.a C7H15NO5 CLVUFWXGNIFGNC-PDGVUFFASA-N OCC1NC(CO)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3?,4?,5-,6+,7- 193.1 50082232 CHEMBL327137 BXGC0045323 3-Alpha-Acetoxy-7,24-Diene-Tirucallic Acid C32H50O4 OCCMMQNWHUARRP-PFTIPHQLSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)OC(=O)C)C)C(=O)O)C InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,12,22-24,26-27H,9,11,13-19H2,1-8H3,(H,34,35)/t22-,23-,24-,26-,27+,30+,31-,32+/m0/s1 (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid 498.37 90644335 50019160 CHEMBL3289100 BXGC0045324 4,(23)-Dihydroroburic acid C30H50O2 LJWWZZAOSDWGAX-CSHKLQQTSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(C)C InChI=1S/C30H50O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,19-22,24,26H,10-18H2,1-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1 442.38 90644336 50019161 CHEMBL3289102 BXGC0045325 4,(23)-Dihydro-11-Keto-Roburic Acid C30H48O3 KMCRGXMZSJGANR-SAOXLNNDSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1C(=O)C=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(C)C InChI=1S/C30H48O3/c1-18(2)21-10-14-30(8)26(28(21,6)13-11-24(32)33)23(31)17-22-25-20(4)19(3)9-12-27(25,5)15-16-29(22,30)7/h17-21,25-26H,9-16H2,1-8H3,(H,32,33)/t19-,20+,21+,25+,26-,27-,28+,29-,30-/m1/s1 3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-12-oxo-2-propan-2-yl-3,4,5,6,7,8,9,10,10a,12a-decahydro-2H-chrysen-1-yl]propanoic acid 456.36 90644337 50019162 CHEMBL3289103 BXGC0045326 4,(23)-Dihydroronyctanthic acid C30H50O2 DCGWJBFJKGLLKF-BIEDGCQKSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)C)C(C)C InChI=1S/C30H50O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h9,20-21,23-24H,10-19H2,1-8H3,(H,31,32)/t21-,23-,24+,27+,28-,29+,30+/m0/s1 442.38 90644329 50019151 CHEMBL3289104 BXGC0045327 Macranthoin F C26H26O12 PKJBSZTYNDRXEQ-KBXRYBNXSA-N COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(c(c2)O)O)C(C(C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+ methyl 3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate 530.14 5319160 BXGC0045328 Lupeolic Acid C30H48O3 NYJYXELDYSTZFI-SZTSEJDOSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)C(=O)O)O)C InChI=1S/C30H48O3/c1-18(2)19-10-13-26(3)16-17-28(5)20(24(19)26)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23-,24+,26+,27+,28+,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid 456.36 90644330 50019152 CHEMBL3289105 BXGC0045329 3-O-Acetyl-Lupeolic Acid C32H50O4 DULLEXJVWYWBKQ-VDHVTXALSA-N CC(=O)O[C@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C InChI=1S/C32H50O4/c1-19(2)21-11-14-28(4)17-18-30(6)22(26(21)28)9-10-23-29(5)15-13-25(36-20(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23+,24+,25-,26+,28+,29+,30+,31+,32+/m0/s1 (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid 498.37 90644331 50019153 CHEMBL3289106 BXGC0045330 3-O-Acetyl-28-Hydroxy-Lupeolic Acid C32H50O5 IOOOTJXCAVXHMX-VDHVTXALSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@]3(C)C(=O)O)OC(=O)C)C(=C)C InChI=1S/C32H50O5/c1-19(2)21-10-15-32(18-33)17-16-29(5)22(26(21)32)8-9-23-28(4)13-12-25(37-20(3)34)31(7,27(35)36)24(28)11-14-30(23,29)6/h21-26,33H,1,8-18H2,2-7H3,(H,35,36)/t21-,22+,23+,24+,25-,26+,28+,29+,30+,31+,32+/m0/s1 (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid 514.37 90644332 50019154 CHEMBL3289107 BXGC0045331 (2R,3R)-2,3-Bis[(1,3-benzodioxole-5-yl)methyl]-4-[[6-O-(alpha-L-arabinofuranosyl)-beta-D-glucopyranosyl]oxy]butane-1-ol C31H40O15 WPNHBACLDIPKCT-MIKONVCNSA-N OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc2c(c1)OCO2 InChI=1S/C31H40O15/c32-9-17(5-15-1-3-19-21(7-15)43-13-41-19)18(6-16-2-4-20-22(8-16)44-14-42-20)11-39-31-29(38)27(36)26(35)24(46-31)12-40-30-28(37)25(34)23(10-33)45-30/h1-4,7-8,17-18,23-38H,5-6,9-14H2/t17-,18-,23-,24+,25-,26+,27-,28+,29+,30+,31+/m0/s1 652.24 90682209 CHEMBL3290506 BXGC0045332 (+)-Cis-(3's,4's)-Diisobutyrylkhellactone C22H26O7 CIVSJMYWHIZNJZ-OALUTQOASA-N O=C(C(C)C)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C(C)C)(C)C InChI=1S/C22H26O7/c1-11(2)20(24)27-18-16-14(9-7-13-8-10-15(23)26-17(13)16)29-22(5,6)19(18)28-21(25)12(3)4/h7-12,18-19H,1-6H3/t18-,19-/m0/s1 [(9S,10S)-8,8-dimethyl-9-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate 402.17 86298516 CHEMBL3290962 BXGC0045333 dilatrin C26H24O9 QNLWVMSADZYXEG-OKOABTSWSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c4c2c(ccc4C(=O)C(=C3)OC)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H24O9/c1-33-17-10-13-9-16(28)25(35-26-24(32)23(31)22(30)18(11-27)34-26)20-14(12-5-3-2-4-6-12)7-8-15(19(13)20)21(17)29/h2-10,18,22-24,26-28,30-32H,11H2,1H3/t18-,22-,23+,24-,26+/m1/s1 5-hydroxy-2-methoxy-7-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenalen-1-one 480.14 45269252 CHEMBL560792 BXGC0045334 3'-Senecioyl-4'-Acetylkhellactone C21H22O7 FNVCLGWRMXTDSM-PMACEKPBSA-N CC(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C=C(C)C)(C)C InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m0/s1 [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate 386.14 12315234 CHEMBL3290963 BXGC0045335 n.a C35H42O9 RDKGWOCOLMOGRF-PDTXSCQZSA-N O=C(O[C@H]1CC[C@@]2(C3(C1=C)[C@H](OC(=O)C)[C@H]1C([C@@]3([C@H](C)C(=O)C1)[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)C)C)/C=C/c1ccccc1 InChI=1S/C35H42O9/c1-19-26(39)18-25-29(41-21(3)36)35-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-33(35,8)30(42-22(4)37)31(43-23(5)38)34(19,35)32(25,6)7/h9-15,19,25,27,29-31H,2,16-18H2,1,3-8H3/b15-14+/t19-,25+,27+,29-,30+,31+,33+,34-,35?/m1/s1 606.28 44326879 CHEMBL329225 BXGC0045336 n.a C40H48O15 AECANJMDROLQQG-OOIPFWLNSA-N CC(=O)OCC[C@@]12[C@@H](OC(=O)C)C[C@@H](C(=C)[C@H]1[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@]1(C)CO3)O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C40H48O15/c1-21-29(55-32(47)15-14-27-12-10-9-11-13-27)19-31(51-23(3)42)39(16-17-49-22(2)41)33(21)34(52-24(4)43)28-18-30(46)38(8)40(48,37(28,7)20-50-38)36(54-26(6)45)35(39)53-25(5)44/h9-15,28-29,31,33-36,48H,1,16-20H2,2-8H3/b15-14+/t28-,29-,31-,33 768.3 44327230 CHEMBL329348 BXGC0045337 n.a C19H24O7 XOQQMHWZRICZPV-XBCTYBCVSA-N OCC(=C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]23[C@@]1(C)[C@@H](C)CC[C@H]3O2 InChI=1S/C19H24O7/c1-9(7-20)15(21)24-14-13-11(3)16(22)26-19(13,23)8-18-12(25-18)6-5-10(2)17(14,18)4/h10,12,14,20,23H,1,5-8H2,2-4H3/t10-,12+,14+,17-,18+,19-/m0/s1 364.15 90682796 CHEMBL3297828 BXGC0045338 n.a C15H20O5 CWMOWQZTEGRBHX-QFNDOPATSA-N O=C1O[C@]2(C(=C1C)[C@@H](O)[C@]1([C@]3(C2)O[C@@H]3CC[C@@H]1C)C)O InChI=1S/C15H20O5/c1-7-4-5-9-14(19-9)6-15(18)10(8(2)12(17)20-15)11(16)13(7,14)3/h7,9,11,16,18H,4-6H2,1-3H3/t7-,9+,11+,13-,14+,15+/m0/s1 280.13 90682828 CHEMBL3297916 BXGC0045339 1Beta-Hydroxy-6Alpha,7Alpha-Epoxy-8,11-Dioxoeremophil-12-Nor-9-Ene C14H18O4 UWDXYEATJAHOGO-DBKVLCLLSA-N O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@]1([C@@H]2O1)C(=O)C)C)C InChI=1S/C14H18O4/c1-7-4-5-10(16)9-6-11(17)14(8(2)15)12(18-14)13(7,9)3/h6-7,10,12,16H,4-5H2,1-3H3/t7-,10+,12+,13+,14-/m0/s1 (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one 250.12 90683033 CHEMBL3298262 BXGC0045340 n.a C21H28O7 MIJKHXZNXMZGBW-KAFYOKIGSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@]23[C@@]1(C)[C@@H](C)CC[C@H]3O2)/CO InChI=1S/C21H28O7/c1-6-13(9-22)18(24)26-16-15-12(3)17(23)28-21(15,25-5)10-20-14(27-20)8-7-11(2)19(16,20)4/h6,11,14,16,22H,7-10H2,1-5H3/b13-6-/t11-,14+,16+,19-,20+,21+/m0/s1 392.18 90683457 CHEMBL3299150 BXGC0045341 n.a C20H26O7 RYTJPETYMIDGOV-IOXWVMHTSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]23[C@@]1(C)[C@@H](C)CC[C@H]3O2)/CO InChI=1S/C20H26O7/c1-5-12(8-21)17(23)25-15-14-11(3)16(22)27-20(14,24)9-19-13(26-19)7-6-10(2)18(15,19)4/h5,10,13,15,21,24H,6-9H2,1-4H3/b12-5-/t10-,13+,15+,18-,19+,20-/m0/s1 378.17 90683458 CHEMBL3299151 BXGC0045342 n.a C34H50O9 XJBXOYWCVGECEL-MBMZLHFWSA-N CCCCCCCCC/C=C/C=C\C(=O)O[C@]1(C[C@@H](C)[C@]2([C@H]([C@H]1O)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]2C=C(C1=O)C)O)O)O)C(=C)C InChI=1S/C34H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-25(36)42-31(21(2)3)19-23(5)33(40)24-18-22(4)27(37)34(24,41)30(39)32(20-35)29(43-32)26(33)28(31)38/h14-18,23-24,26,28-30,35,38-41H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16-/t23-,24+,26-,28-,29+,30-,31-,32+,3 602.35 118705844 CHEMBL3309437 BXGC0045343 [acetoxy-tetrahydroxy-(hydroxymethyl)-isopropenyl-dimethyl-oxo-[?]yl] (2E,4E)-trideca-2,4-dienoate C35H50O11 CEEFNBYRKPOUJV-GBSKIJSSSA-N CCCCCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@@H]3O[C@]3(CO)[C@H]([C@]3([C@H]([C@@]2(O)[C@@H]([C@H]([C@@]1(O)C(=C)C)OC(=O)C)C)C=C(C3=O)C)O)O InChI=1S/C35H50O11/c1-7-8-9-10-11-12-13-14-15-16-17-25(38)45-30-26-29-32(19-36,46-29)31(40)35(43)24(18-21(4)27(35)39)34(26,42)22(5)28(44-23(6)37)33(30,41)20(2)3/h14-18,22,24,26,28-31,36,40-43H,2,7-13,19H2,1,3-6H3/b15-14+,17-16+/t22-,24+,26+,28-,29+,30-,31 646.34 118705845 CHEMBL3309439 BXGC0045344 (1S,4R,7R,8aS)-7-hydroxy-9-(hydroxymethyl)-1,4,9-trimethyl-2,4,5,7,8,8a-hexahydro-4,7-methanoazulen-6(1H)-one C15H22O3 LUADJIBUFOIMNV-HTSBLVJZSA-N OCC1(C)[C@]2(O)C[C@@H]3C(=CC[C@@H]3C)[C@@]1(C)CC2=O InChI=1S/C15H22O3/c1-9-4-5-11-10(9)6-15(18)12(17)7-13(11,2)14(15,3)8-16/h5,9-10,16,18H,4,6-8H2,1-3H3/t9-,10-,13+,14?,15-/m0/s1 250.16 118705846 CHEMBL3309440 BXGC0045345 1,3,3aalpha,4,9,9aalpha-Hexahydro-3alpha-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphtho[2,3-c]furan-6-ol C20H22O5 QKTPYRDTLBAVJH-AUSJPIAWSA-N COc1cc2C[C@H]3CO[C@@H]([C@H]3Cc2cc1O)c1ccc(c(c1)OC)O InChI=1S/C20H22O5/c1-23-18-8-11(3-4-16(18)21)20-15-6-13-7-17(22)19(24-2)9-12(13)5-14(15)10-25-20/h3-4,7-9,14-15,20-22H,5-6,10H2,1-2H3/t14-,15-,20+/m0/s1 342.15 102137737 CHEMBL3309441 BXGC0045346 n.a C15H18O3 LZEOAWXRNGQEHO-TWGQIWQCSA-N COC(=O)/C=C\c1ccc(c(c1)CC=C(C)C)O InChI=1S/C15H18O3/c1-11(2)4-7-13-10-12(5-8-14(13)16)6-9-15(17)18-3/h4-6,8-10,16H,7H2,1-3H3/b9-6- 246.13 118706856 CHEMBL3310872 BXGC0045347 n.a C42H62O16 LPLVUJXQOOQHMX-SJHMYJMUSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 822.4 118707635 CHEMBL3314498 BXGC0045348 n.a C48H74O20 KLASAGYILRZOSA-LKPFLFONSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C(=O)O)[C@@H](C2)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H74O20/c1-19-27(52)29(54)33(58)39(63-19)67-35-30(55)28(53)23(18-49)64-40(35)68-36-32(57)31(56)34(38(59)60)66-41(36)65-26-10-11-45(5)24(43(26,2)3)9-12-48(8)37(45)22(50)15-20-21-16-46(6,42(61)62)25(51)17-44(21,4)13-14-47(20,48)7/h15,19,21,23-37, 970.48 118707636 CHEMBL3314499 BXGC0045349 n.a C48H74O19 PDSBBERBJSPJMP-JNPZOHSNSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H74O19/c1-19-26(50)27(51)32(56)40(62-19)64-25-18-43(2,3)17-21-20-16-22(49)37-46(7)12-11-24(44(4,5)23(46)10-13-48(37,9)47(20,8)15-14-45(21,25)6)63-42-36(31(55)30(54)35(66-42)39(60)61)67-41-33(57)28(52)29(53)34(65-41)38(58)59/h16,19,21,23-37,40- 954.48 118707637 CHEMBL3314500 BXGC0045350 n.a C44H64O18 OBFDSOYVKVRFGY-GKDIEYKBSA-N CC(=O)O[C@@H]1C[C@@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C(=O)O InChI=1S/C44H64O18/c1-18(45)58-24-17-40(4,38(56)57)16-20-19-15-21(46)33-42(6)11-10-23(39(2,3)22(42)9-12-44(33,8)43(19,7)14-13-41(20,24)5)59-37-32(28(50)27(49)31(61-37)35(54)55)62-36-29(51)25(47)26(48)30(60-36)34(52)53/h15,20,22-33,36-37,47-51H,9-14,16-17H 880.41 118707638 CHEMBL3314501 BXGC0045351 araboglycyrrhizin C41H62O14 DTMJARJUCFBMFR-ZHGMGIEYSA-N O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)C)C)C(=O)O InChI=1S/C41H62O14/c1-36(2)23-8-11-41(7)31(21(42)16-19-20-17-38(4,35(50)51)13-12-37(20,3)14-15-40(19,41)6)39(23,5)10-9-24(36)53-34-30(27(46)26(45)29(54-34)32(48)49)55-33-28(47)25(44)22(43)18-52-33/h16,20,22-31,33-34,43-47H,8-15,17-18H2,1-7H3,(H,48,49)(H,5 778.41 101599072 CHEMBL3314504 BXGC0045352 n.a C32H48O5 UENSMJVQEAFMKY-YEIPECPNSA-N O=C[C@@]1(C)C[C@@H](OC(=O)C)[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C32H48O5/c1-19(34)37-25-17-28(4,18-33)16-21-20-15-22(35)26-30(6)11-10-24(36)27(2,3)23(30)9-12-32(26,8)31(20,7)14-13-29(21,25)5/h15,18,21,23-26,36H,9-14,16-17H2,1-8H3/t21-,23-,24-,25+,26+,28+,29+,30-,31+,32+/m0/s1 512.35 118707639 CHEMBL3314505 BXGC0045353 3beta-(beta-D-Glucopyranosyloxy)-11-oxooleana-12-ene-30-oic acid C36H56O9 UREFTEYUCRFTIM-CLCIBRLLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O9/c1-31(2)23-8-11-36(7)28(34(23,5)10-9-24(31)45-29-27(41)26(40)25(39)22(18-37)44-29)21(38)16-19-20-17-33(4,30(42)43)13-12-32(20,3)14-15-35(19,36)6/h16,20,22-29,37,39-41H,8-15,17-18H2,1-7H3,(H,42,43)/t20-,22+,23-,24-,25+,26-,27+,28+,29-,32+ 632.39 14431223 CHEMBL3314506 BXGC0045354 n.a C38H50O7 RDDLFZCCGRCSQD-PFACJMQPSA-N CC(=CC[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)OC(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O7/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)45-32(37)30(44-33(42)25-13-16-28(39)29(40)19-25)31(41)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m0/s1 618.36 118707662 CHEMBL3314595 BXGC0045355 n.a C38H48O7 FEGWCWSOMOLCAP-SATKQSCPSA-N CC(=CC[C@]12c3oc4cc(O)c(cc4c(=O)c3C(=O)[C@@](C1=O)(C[C@H](C(=C)C)CC(C(=C)C)O)C[C@H](C2(C)C)CC=C(C)C)O)C InChI=1S/C38H48O7/c1-20(2)11-12-25-19-37(18-24(22(5)6)15-27(39)23(7)8)33(43)31-32(42)26-16-28(40)29(41)17-30(26)45-34(31)38(35(37)44,36(25,9)10)14-13-21(3)4/h11,13,16-17,24-25,27,39-41H,5,7,12,14-15,18-19H2,1-4,6,8-10H3/t24-,25-,27?,37-,38+/m1/s1 616.34 118707663 CHEMBL3314596 BXGC0045356 n.a C39H54O8 CUGYULTVVPEDBO-VZXWCEDBSA-N COC([C@H](C[C@@H]1C[C@]2(CC(C(=C)C)CC=C(C)C)C(=C(C(=O)[C@](C1(C)C)(C2=O)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)O)O)(C)C InChI=1S/C39H54O8/c1-22(2)12-13-26(24(5)6)20-38-21-27(19-30(42)37(9,10)47-11)36(7,8)39(35(38)46,17-16-23(3)4)34(45)31(33(38)44)32(43)25-14-15-28(40)29(41)18-25/h12,14-16,18,26-27,30,40-42,44H,5,13,17,19-21H2,1-4,6-11H3/t26?,27-,30+,38-,39+/m1/s1 650.38 CHEMBL3314597 BXGC0045357 n.a C38H50O7 DIAUICLIYKIHDM-HQWNKIRLSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(CC(C(=C)C)C[C@H](C(=C)C)O)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-41,43H,5,7,13,16,18-20H2,1-4,6,8-10H3/t26?,27-,29-,37-,38+/m1/s1 618.36 CHEMBL3314598 BXGC0045358 n.a C38H50O7 DIAUICLIYKIHDM-OVGZQZJUSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(CC(C(=C)C)C[C@@H](C(=C)C)O)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-41,43H,5,7,13,16,18-20H2,1-4,6,8-10H3/t26?,27-,29+,37-,38+/m1/s1 618.36 CHEMBL3314599 BXGC0045359 n.a C23H22O6 NLPCIKWXJPLCOY-UHFFFAOYSA-N CC(=CCc1cc(O)c(c2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)O)C InChI=1S/C23H22O6/c1-11(2)5-6-12-9-14(24)20(26)22-17(12)21(27)18-16(28-22)10-15-13(19(18)25)7-8-23(3,4)29-15/h5,7-10,24-26H,6H2,1-4H3 394.14 118707667 CHEMBL3314600 BXGC0045360 n.a C38H48O6 PZEUWVRPGGVSMR-UJFGPWOYSA-N CC(=CC[C@@]12C(=O)[C@]3(CC(C(=C)C)CC=C(C)C)C[C@H](C2(C)C)[C@H]([C@](C1=O)(C3=O)C(=O)c1ccc(c(c1)O)O)C=C(C)C)C InChI=1S/C38H48O6/c1-21(2)11-12-26(24(7)8)19-36-20-28-27(17-23(5)6)38(33(36)43,31(41)25-13-14-29(39)30(40)18-25)34(44)37(32(36)42,35(28,9)10)16-15-22(3)4/h11,13-15,17-18,26-28,39-40H,7,12,16,19-20H2,1-6,8-10H3/t26?,27-,28+,36+,37-,38-/m1/s1 600.35 118707668 CHEMBL3314601 BXGC0045361 n.a C38H48O6 HYNZAJHRFWJBPW-IVQHQZAFSA-N CC(=CC[C@@]12C(=O)c3c(=O)c4cc(O)c(cc4oc3[C@](C1=O)(CC(C(=C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)O)C InChI=1S/C38H48O6/c1-21(2)11-13-25(24(7)8)19-37-20-26(14-12-22(3)4)36(9,10)38(35(37)43,16-15-23(5)6)33(42)31-32(41)27-17-28(39)29(40)18-30(27)44-34(31)37/h11-12,15,17-18,25-26,39-40H,7,13-14,16,19-20H2,1-6,8-10H3/t25?,26-,37-,38+/m0/s1 600.35 118707669 CHEMBL3314603 BXGC0045362 3,5,8-Trihydroxy-2,2-Dimethyl-3,4-Dihydropyrano[3,2-B]Xanthen-6-One C18H16O6 RRMPIEAXERVWKC-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)cc2c(c1O)CC(C(O2)(C)C)O InChI=1S/C18H16O6/c1-18(2)14(20)6-10-12(24-18)7-13-15(17(10)22)16(21)9-5-8(19)3-4-11(9)23-13/h3-5,7,14,19-20,22H,6H2,1-2H3 3,5,8-trihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one 328.09 46872919 CHEMBL3314606 BXGC0045363 n.a C41H47NO17 VPOWXEIDLLAQCZ-ZIOKJLJGSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4O)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C41H47NO17/c1-19-20(2)35(48)58-32-30(57-36(49)25-13-10-9-11-14-25)34(56-24(6)46)40(18-52-21(3)43)33(55-23(5)45)29(54-22(4)44)27-31(47)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19-,2 825.28 118707714 CHEMBL3314701 BXGC0045364 n.a C35H41NO17 HGMLQEJTURHNRT-XYFWFBGBSA-N OC[C@]12[C@@H](O)[C@@H](O)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1O)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@](C(=O)O3)(C)OC(=O)c1ccoc1)(C)O InChI=1S/C35H41NO17/c1-16(38)49-23-21-26(50-17(2)39)35-33(5,46)27(22(40)24(41)34(35,14-37)25(23)42)51-30(45)31(3,52-28(43)18-9-12-47-13-18)10-8-20-19(7-6-11-36-20)29(44)48-15-32(21,4)53-35/h6-7,9,11-13,21-27,37,40-42,46H,8,10,14-15H2,1-5H3/t21-,22-,23-,24 747.24 122177283 CHEMBL3314702 BXGC0045365 n.a C46H49NO22 RZVUCQZHOKQLFV-HBTQTPQTSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3cocc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@](C(=O)O3)(C)OC(=O)c1cocc1)(C)O InChI=1S/C46H49NO22/c1-22(48)60-21-45-36(64-25(4)51)32(62-23(2)49)31-34(63-24(3)50)46(45)44(8,57)35(33(37(45)65-26(5)52)66-38(53)27-12-16-58-18-27)67-41(56)42(6,68-39(54)28-13-17-59-19-28)14-11-30-29(10-9-15-47-30)40(55)61-20-43(31,7)69-46/h9-10,12-13,15- 967.27 118707715 CHEMBL3314703 BXGC0045366 Pheophytin a C55H78N4O5 PZCZTIOUXNIFLE-GBTFCMLESA-N COC(=O)[C@@H]1C2=c3c(=C1O)c(c([nH]3)/C=c/1\[nH]/c(=C\c3[nH]c(/C=C/4\NC2[C@@H](CCC(=O)OC/C=C(\CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)/C)[C@@H]4C)c(C)c3C=C)/c(c1CC)C)C InChI=1S/C55H78N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51-52,56-59,61 874.6 57336499 BXGC0045367 n.a C37H39NO9 DHSWGWBPMGBLTM-QHLYSJRZSA-N OC[C@@]12[C@H](OC(=O)/C=C\c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@](CC[C@@H]1OC(=O)c1ccccc1)(C)O)OC(=O)c1cccnc1 InChI=1S/C37H39NO9/c1-34(2)27-21-29(44-30(40)17-16-24-11-6-4-7-12-24)36(23-39)28(45-32(41)25-13-8-5-9-14-25)18-19-35(3,43)37(36,47-34)31(27)46-33(42)26-15-10-20-38-22-26/h4-17,20,22,27-29,31,39,43H,18-19,21,23H2,1-3H3/b17-16-/t27-,28+,29-,31-,35+,36+,37+/ 641.26 118707716 CHEMBL3314704 BXGC0045368 2-(4-Methoxyphenoxy)-6,8-dihydroxy-7-isopentenyl-gamma-chromene-4-one C21H20O6 KOKIVZSWNDCWDJ-UHFFFAOYSA-N COc1ccc(cc1)Oc1cc(=O)c2c(o1)c(O)c(c(c2)O)CC=C(C)C InChI=1S/C21H20O6/c1-12(2)4-9-15-17(22)10-16-18(23)11-19(27-21(16)20(15)24)26-14-7-5-13(25-3)6-8-14/h4-8,10-11,22,24H,9H2,1-3H3 368.13 101905266 CHEMBL3314705 BXGC0045369 2-(3-Hydroxy-4-methoxy-5-isopentenylphenyl)-5,7-dihydroxy-8-isopentenyl-gamma-chromene-4-one C26H28O6 HOPYPXDRQYCVEL-UHFFFAOYSA-N COc1c(O)cc(cc1CC=C(C)C)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O InChI=1S/C26H28O6/c1-14(2)6-8-16-10-17(11-22(30)25(16)31-5)23-13-21(29)24-20(28)12-19(27)18(26(24)32-23)9-7-15(3)4/h6-7,10-13,27-28,30H,8-9H2,1-5H3 436.19 101905267 CHEMBL3314706 BXGC0045370 n.a C19H20O5 RNTAIKBFRNJDIV-UHFFFAOYSA-N COc1cc2ccc3c(c2cc1OC)c(OC)c(c(c3)OC)OC InChI=1S/C19H20O5/c1-20-14-8-11-6-7-12-9-16(22-3)18(23-4)19(24-5)17(12)13(11)10-15(14)21-2/h6-10H,1-5H3 328.13 85789494 CHEMBL3314707 BXGC0045371 Epimedonin B C20H16O6 XWLMKXLXTCJNHF-UHFFFAOYSA-N Oc1ccc(cc1)Oc1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)C InChI=1S/C20H16O6/c1-20(2)8-7-13-16(26-20)9-14(22)18-15(23)10-17(25-19(13)18)24-12-5-3-11(21)4-6-12/h3-10,21-22H,1-2H3 352.09 118707717 CHEMBL3314709 BXGC0045372 2-(2,2-Dimethyl-8-hydroxy-2H-1-benzopyran-6-yl)-5,7-dihydroxy-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one C25H24O6 LJVOUFXVBIKXNV-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(cc2=O)c1cc(O)c2c(c1)C=CC(O2)(C)C)O)C InChI=1S/C25H24O6/c1-13(2)5-6-16-17(26)11-18(27)22-19(28)12-21(30-24(16)22)15-9-14-7-8-25(3,4)31-23(14)20(29)10-15/h5,7-12,26-27,29H,6H2,1-4H3 420.16 118707718 CHEMBL3314710 BXGC0045373 2,3,4,6,7-Pentamethoxy-9,10-dihydrophenanthrene C19H22O5 UXPMGFOMOMHUTK-UHFFFAOYSA-N COc1cc2CCc3c(c2cc1OC)c(OC)c(c(c3)OC)OC InChI=1S/C19H22O5/c1-20-14-8-11-6-7-12-9-16(22-3)18(23-4)19(24-5)17(12)13(11)10-15(14)21-2/h8-10H,6-7H2,1-5H3 330.15 21629844 CHEMBL3314711 BXGC0045374 n.a C12H20O5 KMBKVLDJXQMMRB-JXJOLMDKSA-N O[C@@H]1C[C@@](C)(O)[C@](C(C1)(C)O)(O)/C=C/C(=O)C InChI=1S/C12H20O5/c1-8(13)4-5-12(17)10(2,15)6-9(14)7-11(12,3)16/h4-5,9,14-17H,6-7H2,1-3H3/b5-4+/t9-,10-,11?,12-/m1/s1 244.13 CHEMBL3314713 BXGC0045375 Olivil monoacetate C22H26O8 YCWJRVPTFUUJIS-NPFVIJTESA-N COc1cc(ccc1O)C[C@@]1(O)CO[C@@H]([C@H]1COC(=O)C)c1ccc(c(c1)OC)O InChI=1S/C22H26O8/c1-13(23)29-11-16-21(15-5-7-18(25)20(9-15)28-3)30-12-22(16,26)10-14-4-6-17(24)19(8-14)27-2/h4-9,16,21,24-26H,10-12H2,1-3H3/t16-,21-,22-/m1/s1 [(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate 418.16 102004562 CHEMBL3314714 BXGC0045376 n.a C19H22O9 KFTXUZYEPRMYJV-RVEHVBRISA-N OC[C@@]12[C@@H]3OC(=O)[C@@H]([C@@]2(O)[C@H](C(=O)C(=C1[C@@](C3)(C)[C@@H]1OC(=O)C=C1C)O)C)O InChI=1S/C19H22O9/c1-7-4-10(21)28-15(7)17(3)5-9-18(6-20)13(17)12(23)11(22)8(2)19(18,26)14(24)16(25)27-9/h4,8-9,14-15,20,23-24,26H,5-6H2,1-3H3/t8-,9+,14-,15+,17-,18+,19-/m0/s1 394.13 118708391 CHEMBL3317738 BXGC0045377 n.a C19H22O9 KFTXUZYEPRMYJV-HTPTWFILSA-N OC[C@@]12[C@@H]3OC(=O)[C@@H]([C@@]2(O)[C@@H](C(=O)C(=C1[C@@](C3)(C)[C@@H]1OC(=O)C=C1C)O)C)O InChI=1S/C19H22O9/c1-7-4-10(21)28-15(7)17(3)5-9-18(6-20)13(17)12(23)11(22)8(2)19(18,26)14(24)16(25)27-9/h4,8-9,14-15,20,23-24,26H,5-6H2,1-3H3/t8-,9-,14+,15-,17+,18-,19+/m1/s1 394.13 118708392 CHEMBL3317739 BXGC0045378 n.a C19H20O9 RXOLDZSQWKIQLN-XCTNIOIESA-N OC[C@@]12[C@@H]3OC(=O)[C@@H]([C@@]2(O)C(=C)C(=O)C(=C1[C@@](C3)(C)[C@@H]1OC(=O)C=C1C)O)O InChI=1S/C19H20O9/c1-7-4-10(21)28-15(7)17(3)5-9-18(6-20)13(17)12(23)11(22)8(2)19(18,26)14(24)16(25)27-9/h4,9,14-15,20,23-24,26H,2,5-6H2,1,3H3/t9-,14+,15-,17+,18-,19+/m1/s1 392.11 118708393 CHEMBL3317740 BXGC0045379 n.a C19H26O7 QUFLNHZPMHQJKG-LVRHHSPXSA-N O[C@H]1C[C@](C)(O)C2=CC(=O)[C@@]3(C([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C InChI=1S/C19H26O7/c1-7-11-16(24)26-13(7)12(22)14-18(3)9(5-10(21)19(11,14)4)17(2,25)6-8(20)15(18)23/h5,7-8,11-15,20,22-23,25H,6H2,1-4H3/t7-,8+,11-,12+,13-,14?,15-,17+,18+,19+/m1/s1 366.17 118708394 CHEMBL3317741 BXGC0045380 n.a C20H26O9 WTELTUSRXDOCFZ-UVBMKRHLSA-N O[C@H]1CC(=C2[C@@]([C@@H]1O)(C)C1[C@@]3(O)C(=O)OC[C@]41[C@@H](C2)OC(=O)[C@@H]([C@]4([C@H]3C)O)O)C InChI=1S/C20H26O9/c1-7-4-10(21)12(22)17(3)9(7)5-11-18-6-28-16(25)19(26,15(17)18)8(2)20(18,27)13(23)14(24)29-11/h8,10-13,15,21-23,26-27H,4-6H2,1-3H3/t8-,10-,11+,12+,13-,15?,17+,18+,19+,20-/m0/s1 410.16 118708395 CHEMBL3317742 BXGC0045381 n.a C19H26O8 MZSZRJCNACFRAD-IGUQOVEVSA-N O=C1C=C([C@@H](O1)[C@@]1(C)C[C@@H]2[C@@]3([C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@]3(O)[C@H](C(=O)O2)O)C)C)C InChI=1S/C19H26O8/c1-7-5-10(20)27-15(7)17(3)6-9-18(4)13(17)12(22)11(21)8(2)19(18,25)14(23)16(24)26-9/h5,8-9,11-15,21-23,25H,6H2,1-4H3/t8-,9+,11+,12-,13+,14-,15+,17-,18+,19-/m0/s1 382.16 118708396 CHEMBL3317743 BXGC0045382 Diterpene Derivative C40H46O13 JVVJQHQBRIQJKT-GQFLSVFTSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)C2[C@@](C1=O)(O)[C@H](O)CC1[C@]2(COC(=O)C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-49-22(2)41)28(19-29(44)40(31,48)36(38)47)37(5,6)32(51-24(4)43)30(50-23(3)42)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,44,48H,1,19-21H2,2-7H3/t27-,28?,29-,30+,31?,32-,33+,38+,39 [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 734.29 10462677 CHEMBL331893 BXGC0045383 (1R,7R,10S)-1-Hydroxy-3-Oxoguaia-4,11(13)-Dien-12-Oic Acid C15H20O4 PITQNBJHXKODTD-IYYOCNSZSA-N OC(=O)C(=C)[C@@H]1CC[C@@H]([C@]2(C(=C(C)C(=O)C2)C1)O)C InChI=1S/C15H20O4/c1-8-4-5-11(9(2)14(17)18)6-12-10(3)13(16)7-15(8,12)19/h8,11,19H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,15+/m0/s1 2-[(5R,8S,8aR)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid 264.14 91668306 CHEMBL3325481 BXGC0045384 n.a C15H20O4 VCHULWRCOUYDBJ-HCKVZZMMSA-N OC(=O)C(=C)[C@@H]1CC[C@]([C@H]2C(=C(C)C(=O)C2)C1)(C)O InChI=1S/C15H20O4/c1-8(14(17)18)10-4-5-15(3,19)12-7-13(16)9(2)11(12)6-10/h10,12,19H,1,4-7H2,2-3H3,(H,17,18)/t10-,12-,15+/m1/s1 264.14 118710989 CHEMBL3325482 BXGC0045385 n.a C21H30O8 WGTPPFZNEIDERF-DLYIZJFUSA-N OC[C@H]1O[C@@H](OC(=O)C(=C)[C@@H]2CC[C@@H]([C@H]3C(=C(C)C(=O)C3)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O8/c1-9-4-5-12(6-14-11(3)15(23)7-13(9)14)10(2)20(27)29-21-19(26)18(25)17(24)16(8-22)28-21/h9,12-13,16-19,21-22,24-26H,2,4-8H2,1,3H3/t9-,12+,13-,16+,17+,18-,19+,21-/m0/s1 410.19 118710990 CHEMBL3325483 BXGC0045386 n.a C26H26O12 PKJBSZTYNDRXEQ-OKXQOVHHSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26-/m1/s1 530.14 118710992 CHEMBL3325487 BXGC0045387 Diterpene Derivative C38H44O12 XYELSYGEQPFQMP-OAPAROCCSA-N OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C(C1C[C@H]([C@@]1(C2[C@H](OC(=O)c2ccccc2)C[C@](C1=O)(C)C=C)O)O)(C)C)OC(=O)C InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(42)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(47-21(2)40)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3/t25-,26?,27-,28+,29?,30-,31+,36+,37+,38+/ [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 10394907 CHEMBL332637 BXGC0045388 n.a C36H62O8 CKUVNOCSBYYHIS-KRGTZXDDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36?/m0/s 622.44 118711690 50023449 CHEMBL3326514 BXGC0045389 n.a C16H24O9 LRRJMKSXWYAANN-YYMOATHLSA-N OC[C@@H](Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C16H24O9/c1-23-11-5-8(4-9(19)6-17)2-3-10(11)24-16-15(22)14(21)13(20)12(7-18)25-16/h2-3,5,9,12-22H,4,6-7H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1 360.14 118711729 CHEMBL3326611 BXGC0045390 n.a C18H34O10 CMNGMGGJQXLNNS-BJNPHDPWSA-N CCCCC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C18H34O10/c1-3-4-5-6-9(2)27-18-16(24)14(22)13(21)11(28-18)8-26-17-15(23)12(20)10(19)7-25-17/h9-24H,3-8H2,1-2H3/t9-,10+,11+,12-,13+,14-,15+,16+,17-,18+/m0/s1 410.22 118711819 CHEMBL3326717 BXGC0045391 n.a C18H34O10 GPAACNGMYVWROH-GXMCXPELSA-N CCCCC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C18H34O10/c1-3-4-5-6-10(2)27-16-14(22)13(21)12(20)11(28-16)7-25-17-15(23)18(24,8-19)9-26-17/h10-17,19-24H,3-9H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,17+,18+/m0/s1 410.22 118711820 CHEMBL3326718 BXGC0045392 1alpha,3beta-Diacetoxy-24-methylenecycloartane-28-oic acid C35H54O6 XXQZXARMTRVCHW-VSMYQFNNSA-N CC(=O)O[C@H]1C[C@H](OC(=O)C)[C@@]([C@H]2[C@@]31C[C@@]13CC[C@]3([C@@]([C@@H]1CC2)(C)CC[C@@H]3[C@@H](CCC(=C)C(C)C)C)C)(C)C(=O)O InChI=1S/C35H54O6/c1-20(2)21(3)10-11-22(4)25-14-15-32(8)26-12-13-27-33(9,30(38)39)28(40-23(5)36)18-29(41-24(6)37)35(27)19-34(26,35)17-16-31(25,32)7/h20,22,25-29H,3,10-19H2,1-2,4-9H3,(H,38,39)/t22-,25-,26+,27+,28+,29+,31-,32+,33+,34+,35-/m1/s1 570.39 10769395 CHEMBL333068 BXGC0045393 Diterpene Derivative C38H44O12 OCMIPFCAXYMOEC-OAPAROCCSA-N OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@H](C(C1C[C@H]([C@@]1(C2[C@H](OC(=O)c2ccccc2)C[C@](C1=O)(C)C=C)O)OC(=O)C)(C)C)OC(=O)C InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(47-21(2)40)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(42)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3/t25-,26?,27-,28+,29?,30-,31+,36+,37+,38+/ [(2R,4R,4bS,5R,6S,7S,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 692.28 9987166 CHEMBL333406 BXGC0045394 n.a C33H36O8 MYXFYTSPQNYZQQ-UHFFFAOYSA-N COc1cc(O)c(c(c1)CCc1ccc(c(c1)OC)O)Cc1c(O)cc(cc1OC)CCc1ccc(c(c1)OC)O InChI=1S/C33H36O8/c1-38-24-17-23(10-7-21-9-12-28(35)33(15-21)41-4)25(30(37)18-24)19-26-29(36)13-22(16-31(26)39-2)6-5-20-8-11-27(34)32(14-20)40-3/h8-9,11-18,34-37H,5-7,10,19H2,1-4H3 560.24 118715048 CHEMBL3337985 BXGC0045395 n.a C33H36O8 RDGOSLNNWLLSGF-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)O)cc(c1Cc1c(CCc2ccc(c(c2)OC)O)cc(cc1OC)O)O InChI=1S/C33H36O8/c1-38-30-16-22(6-5-20-8-11-27(35)32(14-20)40-3)13-29(37)26(30)19-25-23(17-24(34)18-31(25)39-2)10-7-21-9-12-28(36)33(15-21)41-4/h8-9,11-18,34-37H,5-7,10,19H2,1-4H3 560.24 118715049 CHEMBL3337986 BXGC0045396 n.a C32H34O7 JESCIZJNBFYYQC-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)O)cc(c1Cc1c(CCc2cccc(c2)O)cc(cc1OC)O)O InChI=1S/C32H34O7/c1-37-30-16-22(8-7-21-10-12-28(35)32(15-21)39-3)14-29(36)27(30)19-26-23(17-25(34)18-31(26)38-2)11-9-20-5-4-6-24(33)13-20/h4-6,10,12-18,33-36H,7-9,11,19H2,1-3H3 530.23 122177287 CHEMBL3337987 BXGC0045397 n.a C33H36O8 UGXICHSLUREHPI-UHFFFAOYSA-N COc1cc(O)cc(c1Cc1c(CCc2ccc(c(c2)OC)O)cc(cc1OC)O)CCc1ccc(c(c1)OC)O InChI=1S/C33H36O8/c1-38-30-17-24(34)15-22(9-5-20-7-11-28(36)32(13-20)40-3)26(30)19-27-23(16-25(35)18-31(27)39-2)10-6-21-8-12-29(37)33(14-21)41-4/h7-8,11-18,34-37H,5-6,9-10,19H2,1-4H3 560.24 118715050 CHEMBL3337988 BXGC0045398 n.a C33H36O8 JCBRUAUULQQDDN-UHFFFAOYSA-N COc1cc(O)c(c(c1)CCc1ccc(c(c1)OC)O)Cc1c(O)cc(cc1CCc1ccc(c(c1)OC)O)OC InChI=1S/C33H36O8/c1-38-24-15-22(9-5-20-7-11-28(34)32(13-20)40-3)26(30(36)17-24)19-27-23(16-25(39-2)18-31(27)37)10-6-21-8-12-29(35)33(14-21)41-4/h7-8,11-18,34-37H,5-6,9-10,19H2,1-4H3 560.24 118715051 CHEMBL3337989 BXGC0045399 n.a C33H36O8 AIHKAZBYZNHPKP-UHFFFAOYSA-N COc1cc(O)c(c(c1)CCc1ccc(c(c1)OC)O)Cc1c(CCc2ccc(c(c2)OC)O)cc(cc1OC)O InChI=1S/C33H36O8/c1-38-25-16-23(10-6-21-8-12-29(36)33(14-21)41-4)26(30(37)18-25)19-27-22(15-24(34)17-31(27)39-2)9-5-20-7-11-28(35)32(13-20)40-3/h7-8,11-18,34-37H,5-6,9-10,19H2,1-4H3 560.24 118715052 CHEMBL3337990 BXGC0045400 n.a C17H20O5 DZSCHUVHPWQTCQ-UHFFFAOYSA-N COc1ccc(cc1O)CCc1cc(OC)c(c(c1)OC)O InChI=1S/C17H20O5/c1-20-14-7-6-11(8-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h6-10,18-19H,4-5H2,1-3H3 304.13 86024946 CHEMBL3337991 BXGC0045401 Inophyllum A 4-bromobenzoate C32H27BrO5 DQVQZUBFENXUBC-ATLLOTDBSA-N C[C@H]1Oc2c([C@H]([C@H]1C)C(=O)c1ccc(cc1)Br)c1oc(=O)cc(c1c1c2C=CC(O1)(C)C)c1ccccc1 InChI=1S/C32H27BrO5/c1-17-18(2)36-29-22-14-15-32(3,4)38-30(22)26-23(19-8-6-5-7-9-19)16-24(34)37-31(26)27(29)25(17)28(35)20-10-12-21(33)13-11-20/h5-18,25H,1-4H3/t17-,18+,25-/m0/s1 570.1 455256 CHEMBL334861 BXGC0045402 n.a C22H24N2O5 MVVOGBRCQSCYJN-QWWWVCEYSA-N CC(=O)OC1C2C3C[C@H]4C5=[N+](c6c([C@@]15C[C@@H]2N4(=O)[C@H]([C@@H]3C(=O)[O-])C)cccc6)C InChI=1S/C22H24N2O5/c1-10-17(21(26)27)12-8-15-19-22(13-6-4-5-7-14(13)23(19)3)9-16(24(10,15)28)18(12)20(22)29-11(2)25/h4-7,10,12,15-18,20H,8-9H2,1-3H3/t10-,12?,15-,16-,17-,18?,20?,22+,24?/m0/s1 396.17 118719271 CHEMBL3351040 BXGC0045403 n.a C42H72O14 UZIOUZHBUYLDHW-LTVHJKFFSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@@H]([C@H]2[C@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22-,23-,24+,25+,26+, 800.49 118720624 50023448 CHEMBL3355095 BXGC0045404 phenylacetic acid C8H8O2 WLJVXDMOQOGPHL-UHFFFAOYSA-M [O-]C(=O)Cc1ccccc1 InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1 2-phenylacetate 135.04 4409936 BXGC0045405 n.a C32H32O8 HCQUPSKUOXQBMU-GLDMDUAVSA-N COc1cccc2c1C(=O)C1=C(C2(OC)c2ccc3c(c2O)c(O)c2c(c3)C[C@](CC2=O)(C)O)C[C@@H](O[C@@H]1C)C InChI=1S/C32H32O8/c1-15-11-21-24(16(2)40-15)29(35)27-19(7-6-8-23(27)38-4)32(21,39-5)20-10-9-17-12-18-13-31(3,37)14-22(33)25(18)30(36)26(17)28(20)34/h6-10,12,15-16,34,36-37H,11,13-14H2,1-5H3/t15-,16+,31-,32?/m0/s1 544.21 118720983 CHEMBL3355660 BXGC0045406 n.a C30H22O6 CECFRXAAINWUNH-UHFFFAOYSA-N Cc1cc(O)c2c(c1)Cc1c(C2=O)c(O)c(cc1)C1c2cccc(c2C(=O)c2c1cc(C)cc2O)O InChI=1S/C30H22O6/c1-13-8-16-12-15-6-7-18(28(34)24(15)29(35)23(16)21(32)10-13)25-17-4-3-5-20(31)26(17)30(36)27-19(25)9-14(2)11-22(27)33/h3-11,25,31-34H,12H2,1-2H3 478.14 118720984 CHEMBL3355663 BXGC0045407 n.a C28H47NO4 HGGYIQWUUJPSKB-MRIFWDATSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/COC(=O)CCC1=C(C)C(=NC1=O)O)/C InChI=1S/C28H47NO4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)18-19-33-26(30)17-16-25-24(6)27(31)29-28(25)32/h18,20-22H,7-17,19H2,1-6H3,(H,29,31,32)/b23-18+/t21-,22-/m1/s1 461.35 118721518 50041384 CHEMBL3356396 BXGC0045408 (23e)-3beta-hydroxystigmasta-5,23-dien-28-one C29H46O2 FVDBETHWYUBTJW-FONZPGPPSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C/C=C(/C(=O)C)\C(C)C)C)C)C1)C InChI=1S/C29H46O2/c1-18(2)23(20(4)30)9-7-19(3)25-11-12-26-24-10-8-21-17-22(31)13-15-28(21,5)27(24)14-16-29(25,26)6/h8-9,18-19,22,24-27,31H,7,10-17H2,1-6H3/b23-9+/t19-,22+,24+,25-,26+,27+,28+,29-/m1/s1 426.35 101886901 50041411 CHEMBL3356399 BXGC0045409 n.a C20H36O2 JSFGMLXYFVQJCV-QNZPCDNOSA-N C[C@@H](CCC1OC(=O)C=C1C)CCC[C@@H](CCCC(C)C)C InChI=1S/C20H36O2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(21)22-19/h14-17,19H,6-13H2,1-5H3/t16-,17-,19?/m1/s1 308.27 118721520 CHEMBL3356401 BXGC0045410 n.a C53H84O23 VCTRQTABKHTJAO-JTFBZVDSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O InChI=1S/C53H84O23/c1-9-22(2)44(69)76-42-41(66)53(21-57)24(16-48(42,3)4)23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(53)58)72-47-39(74-46-36(64)34(62)32(60)26(19-55)71-46)37(65)38(40(75-47)43(67)68)73-45-35(63)33(61)31(59)25(18-5 1088.54 118721994 CHEMBL3357144 BXGC0045411 Gleditsioside B C78H124O36 ORMLQCLBYVIXAG-VNWVVGBMSA-N OC/C(=C\CCC(C=C)(O)C)/C(=O)OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]( InChI=1S/C78H124O36/c1-11-74(7,99)18-12-13-34(26-79)63(97)100-31-41-50(88)52(90)62(113-67-57(95)53(91)59(33(2)106-67)110-66-58(96)60(40(83)30-103-66)111-64-54(92)46(84)37(80)27-101-64)70(108-41)114-71(98)78-23-21-72(3,4)25-36(78)35-14-15-44-75(8)19-17-45( [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan 1636.79 10701743 CHEMBL3357149 BXGC0045412 n.a C88H138O38 JZWICBROGGTPEB-BVTFHXJVSA-N OC/C(=C/CCC(C=C)(O)C)/C(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)COC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2( InChI=1S/C88H138O38/c1-14-83(9,109)24-16-18-40(3)71(106)111-38-50-58(98)68(121-72(107)42(33-89)19-17-25-84(10,110)15-2)70(125-76-64(104)60(100)66(41(4)117-76)122-75-65(105)67(48(93)37-114-75)123-73-61(101)54(94)45(90)34-112-73)79(119-50)126-80(108)88-30-2 1802.89 CHEMBL3357151 BXGC0045413 n.a C94H148O43 XTKIFEUKAOFVDD-FJZFINPGSA-N OC/C(=C\CCC(C=C)(O)C)/C(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3 InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)131-72-56(101)41(4)126-84(75(72)132-77(116)43(33-95)20-18-26-90(11,119)16-2)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96 1964.94 118721995 CHEMBL3357152 BXGC0045414 3,4-Dihydroxyphenethyl 3-(3,4-Dihydroxyphenyl)Propanoate C17H18O6 GQGAKMDGSLWLHO-UHFFFAOYSA-N O=C(CCc1ccc(c(c1)O)O)OCCc1ccc(c(c1)O)O InChI=1S/C17H18O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-2,4-5,9-10,18-21H,3,6-8H2 2-(3,4-dihydroxyphenyl)ethyl 3-(3,4-dihydroxyphenyl)propanoate 318.11 58446617 CHEMBL3357165 BXGC0045415 n.a C20H32O5 DJQLZKDZWLXHRN-IZFMTULVSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H32O5/c1-17-6-3-7-18(2,16(23)24)14(17)8-15(22)19-9-12(4-5-13(17)19)20(25,10-19)11-21/h12-15,21-22,25H,3-11H2,1-2H3,(H,23,24)/t12-,13+,14+,15+,17+,18-,19-,20+/m1/s1 352.22 118722178 CHEMBL3357409 BXGC0045416 n.a C26H42O9 ARWPYXKMKHEJGV-PJJQXYIRSA-N OC[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C26H42O9/c1-24-6-3-7-25(2,23(33)35-22-21(32)20(31)19(30)15(12-28)34-22)17(24)8-18(29)26-9-13(4-5-16(24)26)14(10-26)11-27/h13-22,27-32H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,18+,19-,20+,21-,22+,24+,25-,26-/m1/s1 498.28 118722179 CHEMBL3357410 BXGC0045417 n.a C26H40O9 KMTDKRRUMIWTKB-QVWXXIMOSA-N OCC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C26H40O9/c1-24-6-3-7-25(2,23(33)35-22-21(32)20(31)19(30)15(12-28)34-22)17(24)8-18(29)26-9-13(4-5-16(24)26)14(10-26)11-27/h10,13,15-22,27-32H,3-9,11-12H2,1-2H3/t13-,15-,16+,17+,18+,19-,20+,21-,22+,24+,25-,26-/m1/s1 496.27 118722180 CHEMBL3357411 BXGC0045418 n.a C24H26O5 DYYKYGKKMWGMJD-CMDGGOBGSA-N COc1c(/C=C/C(C)C)c2oc3cc(O)c(cc3c(=O)c2cc1C(C=C)(C)C)O InChI=1S/C24H26O5/c1-7-24(4,5)17-10-16-21(27)15-11-18(25)19(26)12-20(15)29-22(16)14(23(17)28-6)9-8-13(2)3/h7-13,25-26H,1H2,2-6H3/b9-8+ 394.18 118722298 CHEMBL3357564 BXGC0045419 n.a C23H22O6 UNAGKSRBZSVESZ-JTQLQIEISA-N Oc1cc2c(c3c1OC(C)(C)C=C3)oc1c(c2=O)c(O)c2c(c1)O[C@H](C2(C)C)C InChI=1S/C23H22O6/c1-10-23(4,5)17-15(27-10)9-14-16(19(17)26)18(25)12-8-13(24)21-11(20(12)28-14)6-7-22(2,3)29-21/h6-10,24,26H,1-5H3/t10-/m0/s1 394.14 118722299 CHEMBL3357565 BXGC0045420 n.a C24H26O6 WJLIWRPTTBXGIV-GFCCVEGCSA-N COc1c(CC=C(C)C)c2oc3c(O)c(O)ccc3c(=O)c2c2c1C(C)(C)[C@H](O2)C InChI=1S/C24H26O6/c1-11(2)7-8-14-20-16(18(26)13-9-10-15(25)19(27)22(13)30-20)23-17(21(14)28-6)24(4,5)12(3)29-23/h7,9-10,12,25,27H,8H2,1-6H3/t12-/m1/s1 410.17 118722300 CHEMBL3357566 BXGC0045421 n.a C24H26O6 CVIHMVHCWYWWPC-LBPRGKRZSA-N COc1c(CC=C(C)C)c2oc3cc(O)c(cc3c(=O)c2c2c1C(C)(C)[C@@H](O2)C)O InChI=1S/C24H26O6/c1-11(2)7-8-13-21-18(20(27)14-9-15(25)16(26)10-17(14)30-21)23-19(22(13)28-6)24(4,5)12(3)29-23/h7,9-10,12,25-26H,8H2,1-6H3/t12-/m0/s1 410.17 118722301 CHEMBL3357567 BXGC0045422 n.a C19H20O5 REGLPHMRGPAILU-BQYQJAHWSA-N COc1c(/C=C/C(C)C)cc(c(c1O)O)C(=O)c1cccc(c1)O InChI=1S/C19H20O5/c1-11(2)7-8-13-10-15(17(22)18(23)19(13)24-3)16(21)12-5-4-6-14(20)9-12/h4-11,20,22-23H,1-3H3/b8-7+ 328.13 118722302 CHEMBL3357568 BXGC0045423 n.a C18H16O5 ASSSQKWXNKLYGG-UHFFFAOYSA-N Oc1cccc(c1)C(=O)c1cc2C=CC(Oc2c(c1O)O)(C)C InChI=1S/C18H16O5/c1-18(2)7-6-11-9-13(15(21)16(22)17(11)23-18)14(20)10-4-3-5-12(19)8-10/h3-9,19,21-22H,1-2H3 312.1 118722303 CHEMBL3357569 BXGC0045424 2-Deprenylrheediaxanthone B C18H16O6 YAEYZUNXGHROJK-UHFFFAOYSA-N Oc1ccc2c(c1O)oc1c(c2=O)c(O)cc2c1C(C)(C)C(O2)C InChI=1S/C18H16O6/c1-7-18(2,3)13-11(23-7)6-10(20)12-14(21)8-4-5-9(19)15(22)16(8)24-17(12)13/h4-7,19-20,22H,1-3H3 5,9,10-trihydroxy-1,1,2-trimethyl-2H-furo[2,3-c]xanthen-6-one 328.09 10336602 CHEMBL3357573 BXGC0045425 n.a C30H46O4 ZWXPNDUTGNVQEU-CRRRIBNBSA-N O[C@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H]1OC1(C)C InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3/t17-,18-,19-,21+,22+,24-,25-,28+,29-,30+/m0/s1 470.34 BXGC0045426 n.a C25H40O14 XZEPVFVLDOFLSB-OHJICQCFSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@@H]2C(=CC(=O)CC2(C)C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H40O14/c1-10(4-5-13-11(8-26)6-12(28)7-25(13,2)3)36-24-21(17(31)15(29)14(9-27)37-24)39-23-19(33)16(30)18(32)20(38-23)22(34)35/h6,10,13-21,23-24,26-27,29-33H,4-5,7-9H2,1-3H3,(H,34,35)/t10-,13-,14-,15-,16+,17+,18+,19-,20+,21-,23+,24-/m1/s1 564.24 BXGC0045427 n.a C32H56O3 NRHMKHNCVMMQCQ-YGBPDJJZSA-N COC(C(C)C)(CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)CO InChI=1S/C32H56O3/c1-21(2)32(20-33,35-8)16-11-22(3)23-12-14-29(7)25-10-9-24-27(4,5)26(34)13-15-30(24)19-31(25,30)18-17-28(23,29)6/h21-26,33-34H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+,32?/m1/s1 488.42 118723458 CHEMBL3359355 BXGC0045428 24-Methylenecycloartane-3beta,25-diol C31H52O2 WXYNTJQRYPFIJD-CHIINMNOSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CCC(=C)C(O)(C)C InChI=1S/C31H52O2/c1-20(9-10-21(2)27(5,6)33)22-13-15-29(8)24-12-11-23-26(3,4)25(32)14-16-30(23)19-31(24,30)18-17-28(22,29)7/h20,22-25,32-33H,2,9-19H2,1,3-8H3/t20-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1 456.4 101226806 CHEMBL3359356 BXGC0045429 n.a C25H30O7 UKJLXEAYQVIKJB-LBPRGKRZSA-N CC[C@@H](C(=O)c1c(O)c(Cc2c(=O)oc(c(c2O)C)CC)c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C25H30O7/c1-7-12(3)19(26)18-22(29)15(21(28)14-9-10-25(5,6)32-23(14)18)11-16-20(27)13(4)17(8-2)31-24(16)30/h9-10,12,27-29H,7-8,11H2,1-6H3/t12-/m0/s1 442.2 101910299 CHEMBL3359524 BXGC0045430 n.a C25H30O7 WKTCTHHJINXGSJ-SGTLLEGYSA-N CC[C@@H](C(=O)c1c(O)c(Cc2c(=O)oc(c(c2O)C)CC)c(c2c1O[C@@H](C2)C(=C)C)O)C InChI=1S/C25H30O7/c1-7-12(5)20(26)19-23(29)14(22(28)15-10-18(11(3)4)31-24(15)19)9-16-21(27)13(6)17(8-2)32-25(16)30/h12,18,27-29H,3,7-10H2,1-2,4-6H3/t12-,18-/m0/s1 442.2 118723637 CHEMBL3359525 BXGC0045431 n.a C25H32O8 MEDYWYRUBCUSBS-GTNSWQLSSA-N CC[C@@H](C(=O)c1c(O)c(Cc2c(=O)oc(c(c2O)C)CC)c(c2c1OC(C)(C)[C@H](C2)O)O)C InChI=1S/C25H32O8/c1-7-11(3)19(27)18-22(30)13(9-15-20(28)12(4)16(8-2)32-24(15)31)21(29)14-10-17(26)25(5,6)33-23(14)18/h11,17,26,28-30H,7-10H2,1-6H3/t11-,17-/m0/s1 460.21 118723638 CHEMBL3359526 BXGC0045432 n.a C32H38O8 LZPYYYPKOPHCHR-NRAVZPKASA-N CC[C@@H](C(=O)c1c2OC(C)(C)C=Cc2c2c(c1O)c1c(O)c(CC(C(=C)C)O)c(c(c1o2)C(=O)[C@H](CC)C)O)C InChI=1S/C32H38O8/c1-9-15(5)24(34)22-27(37)18(13-19(33)14(3)4)26(36)20-21-28(38)23(25(35)16(6)10-2)30-17(29(21)39-31(20)22)11-12-32(7,8)40-30/h11-12,15-16,19,33,36-38H,3,9-10,13H2,1-2,4-8H3/t15-,16-,19?/m0/s1 550.26 101910301 CHEMBL3359527 BXGC0045433 n.a C21H22O10 ALOAVZSNXPGUGM-VKPOMUGMSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@]2([C@H]3Oc3c2ccc(c3)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-7-15-16(24)17(25)18(26)20(31-15)29-10-2-3-11-13(6-10)28-8-21(27)12-4-1-9(23)5-14(12)30-19(11)21/h1-6,15-20,22-27H,7-8H2/t15-,16-,17+,18-,19+,20-,21-/m1/s1 434.12 118724462 CHEMBL3360759 BXGC0045434 (E)-N-[(2S,3S,4R,8R,9S,10R,13R,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-2,4-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide C28H46N2O3 QVNOTNUGUHMPDI-AIWDQZKNSA-N C/C=C(/C(=N[C@H]1[C@@H](O)C[C@]2(C([C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C28H46N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,12,17-19,21-25,31-32H,9-11,13-15H2,1-7H3,(H,29,33)/b16-8+/t17-,18-,19+,21-,22?,23-,24-,25+,27+,28+/m0/s1 (E)-N-[(2S,3S,4R,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 458.35 44358199 50421629 CHEMBL337494 BXGC0045435 n.a C26H38O8 ZHOHEGNIMUDUCA-FJFDHSDVSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](O)CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)O)C)OC(=O)C InChI=1S/C26H38O8/c1-12-18(30)9-10-26(8)21(12)22(32-14(3)27)17-11-19(31)13(2)20(25(17,6)7)23(33-15(4)28)24(26)34-16(5)29/h17-19,21-24,30-31H,1,9-11H2,2-8H3/t17-,18-,19-,21-,22+,23+,24-,26+/m0/s1 478.26 44351329 CHEMBL337975 BXGC0045436 n.a C49H50O9 PCZGAGIIBAOCAI-UUGOILRDSA-N O=C(O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=O)C(=C([C@H]([C@@H]2OC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)C1(C)C)C)C)/C=C/c1ccccc1 InChI=1S/C49H50O9/c1-31-38(51)30-37-45(55-33(3)50)44-32(2)39(56-40(52)25-22-34-16-10-7-11-17-34)28-29-49(44,6)47(58-42(54)27-24-36-20-14-9-15-21-36)46(43(31)48(37,4)5)57-41(53)26-23-35-18-12-8-13-19-35/h7-27,37,39,44-47H,2,28-30H2,1,3-6H3/b25-22+,26-23+,2 782.35 44351436 CHEMBL338319 BXGC0045437 (2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one C17H16O5 PTQXQIDDMDYWCX-VOTSOKGWSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1cccc(c1)O InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)7-6-11-4-3-5-12(18)8-11/h3-10,18,20H,1-2H3/b7-6+ 300.1 118725711 CHEMBL3393845 BXGC0045438 (2E)-3-(2,4-dihydroxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one C17H16O6 MGAMNVYDDRRLAR-GQCTYLIASA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(cc1O)O InChI=1S/C17H16O6/c1-22-12-8-15(21)17(16(9-12)23-2)13(19)6-4-10-3-5-11(18)7-14(10)20/h3-9,18,20-21H,1-2H3/b6-4+ 316.09 118725712 CHEMBL3393846 BXGC0045439 n.a C19H20O4 PKVKHGBOZBRSTN-CMDGGOBGSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1c(C)cccc1C InChI=1S/C19H20O4/c1-12-6-5-7-13(2)15(12)8-9-16(20)19-17(21)10-14(22-3)11-18(19)23-4/h5-11,21H,1-4H3/b9-8+ 312.14 118725713 CHEMBL3393848 BXGC0045440 n.a C19H20O4 SHBKUTIKTMLUGQ-MDZDMXLPSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1CC InChI=1S/C19H20O4/c1-4-13-7-5-6-8-14(13)9-10-16(20)19-17(21)11-15(22-2)12-18(19)23-3/h5-12,21H,4H2,1-3H3/b10-9+ 312.14 118725714 CHEMBL3393849 BXGC0045441 n.a C20H22O4 IOUMYYINEDYFTK-MDZDMXLPSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1C(C)C InChI=1S/C20H22O4/c1-13(2)16-8-6-5-7-14(16)9-10-17(21)20-18(22)11-15(23-3)12-19(20)24-4/h5-13,22H,1-4H3/b10-9+ 326.15 118725715 CHEMBL3393850 BXGC0045442 n.a C34H26O7 LSGGNLNEYGRGJO-UHFFFAOYSA-N OCc1ccc(c(c1C#Cc1ccc(cc1)O)C(c1ccc(cc1)O)(c1ccc(cc1)O)O)c1ccc(cc1O)O InChI=1S/C34H26O7/c35-20-22-4-17-31(30-18-15-28(39)19-32(30)40)33(29(22)16-3-21-1-9-25(36)10-2-21)34(41,23-5-11-26(37)12-6-23)24-7-13-27(38)14-8-24/h1-2,4-15,17-19,35-41H,20H2 546.17 101910192 50060920 CHEMBL3394771 BXGC0045443 n.a C35H28O7 VUZJHKHDRPDRJZ-UHFFFAOYSA-N COCc1ccc(c(c1C#Cc1ccc(cc1)O)C(c1ccc(cc1)O)(c1ccc(cc1)O)O)c1ccc(cc1O)O InChI=1S/C35H28O7/c1-42-21-23-5-18-32(31-19-16-29(39)20-33(31)40)34(30(23)17-4-22-2-10-26(36)11-3-22)35(41,24-6-12-27(37)13-7-24)25-8-14-28(38)15-9-25/h2-3,5-16,18-20,36-41H,21H2,1H3 560.18 118726285 50060919 CHEMBL3394772 BXGC0045444 3-Phenylpropenoic acid (1R)-2alpha-acetoxy-9alpha,10beta-bis(benzoyloxy)-13-oxotaxa-4(20),11-diene-5alpha-yl ester C45H46O9 KURXDGPSTHUACW-OLZAGMJFSA-N O=C(O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=O)C(=C([C@H]([C@@H]2OC(=O)c2ccccc2)OC(=O)c2ccccc2)C1(C)C)C)C)/C=C/c1ccccc1 InChI=1S/C45H46O9/c1-27-34(47)26-33-39(51-29(3)46)38-28(2)35(52-36(48)23-22-30-16-10-7-11-17-30)24-25-45(38,6)41(54-43(50)32-20-14-9-15-21-32)40(37(27)44(33,4)5)53-42(49)31-18-12-8-13-19-31/h7-23,33,35,38-41H,2,24-26H2,1,3-6H3/b23-22+/t33-,35-,38-,39+,40+ 730.31 10747517 CHEMBL339538 BXGC0045445 n.a C33H42O9 RVJHLRGBPGMFRC-OMVMMUDDSA-N CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)c3ccccc3)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]([C@H]1OC(=O)C)(C)CC[C@@H](C2=C)O)OC(=O)C InChI=1S/C33H42O9/c1-17-24(37)14-15-33(8)27(17)28(39-19(3)34)23-16-25(42-31(38)22-12-10-9-11-13-22)18(2)26(32(23,6)7)29(40-20(4)35)30(33)41-21(5)36/h9-13,23-25,27-30,37H,1,14-16H2,2-8H3/t23-,24-,25-,27-,28+,29+,30-,33+/m0/s1 582.28 44351349 CHEMBL339622 BXGC0045446 n.a C35H44O9 QWAIDSKVFUQONT-JVJUJCKXSA-N O=C(O[C@H]1C[C@H]2[C@@H](OC(=O)C)[C@@H]3C(=C)[C@@H](O)CC[C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)/C=C/c1ccccc1 InChI=1S/C35H44O9/c1-19-26(39)16-17-35(8)30(19)31(41-21(3)36)25-18-27(44-28(40)15-14-24-12-10-9-11-13-24)20(2)29(34(25,6)7)32(42-22(4)37)33(35)43-23(5)38/h9-15,25-27,30-33,39H,1,16-18H2,2-8H3/b15-14+/t25-,26-,27-,30-,31+,32+,33-,35+/m0/s1 608.3 44351350 CHEMBL339663 BXGC0045447 n.a C33H42O9 OCHDFFCQHATESH-OMVMMUDDSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)O)C)OC(=O)C)OC(=O)c1ccccc1 InChI=1S/C33H42O9/c1-17-24(37)16-23-28(39-19(3)34)27-18(2)25(42-31(38)22-12-10-9-11-13-22)14-15-33(27,8)30(41-21(5)36)29(40-20(4)35)26(17)32(23,6)7/h9-13,23-25,27-30,37H,2,14-16H2,1,3-8H3/t23-,24-,25-,27-,28+,29+,30-,33+/m0/s1 582.28 44351313 CHEMBL339682 BXGC0045448 7-Xylosyl-10-deacetyltaxol C C49H63NO17 XGWGQEYABFGJID-UVDBIDMBSA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)O)(C)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O InChI=1S/C49H63NO17/c1-7-8-11-20-33(53)50-35(27-16-12-9-13-17-27)38(56)44(60)64-30-22-49(61)42(66-43(59)28-18-14-10-15-19-28)40-47(6,41(58)37(55)34(25(30)2)46(49,4)5)31(21-32-48(40,24-63-32)67-26(3)51)65-45-39(57)36(54)29(52)23-62-45/h9-10,12-19,29-32,35- 937.41 15222314 CHEMBL3397058 BXGC0045449 n.a C24H26O12 NXOJDMDERVDHQN-RKHOIXOUSA-N COC(=O)[C@H]1O[C@@H](Oc2ccccc2[C@@H]2CC(=O)c3c(O2)c(OC)c(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O12/c1-31-15-9-12(26)16-11(25)8-14(34-21(16)20(15)32-2)10-6-4-5-7-13(10)35-24-19(29)17(27)18(28)22(36-24)23(30)33-3/h4-7,9,14,17-19,22,24,26-29H,8H2,1-3H3/t14-,17-,18-,19+,22-,24+/m0/s1 506.14 118727138 CHEMBL3397948 BXGC0045450 n.a C23H26O12 JWFFWURECCTPGO-DYRYEQCVSA-N OC[C@H]1O[C@@H](Oc2cccc(c2[C@@H]2CC(=O)c3c(O2)c(OC)c(cc3O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O12/c1-31-14-7-11(27)16-10(26)6-13(33-22(16)21(14)32-2)17-9(25)4-3-5-12(17)34-23-20(30)19(29)18(28)15(8-24)35-23/h3-5,7,13,15,18-20,23-25,27-30H,6,8H2,1-2H3/t13-,15+,18+,19-,20+,23+/m0/s1 494.14 118727139 CHEMBL3397949 BXGC0045451 n.a C24H26O12 JQTICVCBLJKCKO-RKHOIXOUSA-N COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2OC)O[C@@H](CC3=O)c2cccc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O12/c1-31-11-6-4-5-10(7-11)14-8-12(25)16-13(26)9-15(20(32-2)21(16)34-14)35-24-19(29)17(27)18(28)22(36-24)23(30)33-3/h4-7,9,14,17-19,22,24,26-29H,8H2,1-3H3/t14-,17-,18-,19+,22-,24+/m0/s1 506.14 118727140 CHEMBL3397950 BXGC0045452 n.a C23H26O11 ZDQMLUOMAWRVGE-QDAPCJIVSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2OC)O[C@@H](CC3=O)c2ccccc2OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O11/c1-30-13-6-4-3-5-10(13)14-7-11(25)17-12(26)8-15(21(31-2)22(17)32-14)33-23-20(29)19(28)18(27)16(9-24)34-23/h3-6,8,14,16,18-20,23-24,26-29H,7,9H2,1-2H3/t14-,16+,18+,19-,20+,23+/m0/s1 478.15 118727141 CHEMBL3397951 BXGC0045453 n.a C22H22O12 JZKDEUIGORKVDU-ZVYHSEPTSA-N COc1c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O InChI=1S/C22H22O12/c1-31-18-13(33-22-17(28)15(26)16(27)20(34-22)21(29)30)7-11(25)14-10(24)6-12(32-19(14)18)8-4-2-3-5-9(8)23/h2-5,7,12,15-17,20,22-23,25-28H,6H2,1H3,(H,29,30)/t12-,15-,16-,17+,20-,22+/m0/s1 478.11 118727142 CHEMBL3397952 BXGC0045454 n.a C22H20O11 ZJRFPRYGQKEZIP-NTKSAMNMSA-N COC(=O)[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H20O11/c1-30-21(29)20-16(27)15(26)17(28)22(33-20)32-18-12(25)7-10(23)14-11(24)8-13(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22-23,25-28H,1H3/t15-,16-,17+,20-,22+/m0/s1 460.1 118727143 CHEMBL3397953 BXGC0045455 n.a C25H28O13 WTTMVTRIBPKFQV-WMHWHXOKSA-N COc1c(OC)cc(c2c1O[C@@H](CC2=O)c1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C25H28O13/c1-10(26)35-9-18-20(30)21(31)22(32)25(38-18)37-15-5-4-11(27)6-12(15)16-7-13(28)19-14(29)8-17(33-2)23(34-3)24(19)36-16/h4-6,8,16,18,20-22,25,27,29-32H,7,9H2,1-3H3/t16-,18+,20+,21-,22+,25+/m0/s1 536.15 118727145 CHEMBL3397956 BXGC0045456 n.a C30H30O14 FJLKAZQJDBQWKZ-GACAFGRPSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2[C@@H]2CC(=O)c3c(O2)c(OC)c(cc3O)OC)O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1ccc(cc1)O)O InChI=1S/C30H30O14/c1-39-21-11-18(35)23-17(34)10-20(41-27(23)26(21)40-2)16-9-15(33)7-8-19(16)42-30-25(37)28(24(36)22(12-31)43-30)44-29(38)13-3-5-14(32)6-4-13/h3-9,11,20,22,24-25,28,30-33,35-37H,10,12H2,1-2H3/t20-,22+,24+,25+,28-,30+/m0/s1 614.16 118727146 CHEMBL3397957 BXGC0045457 n.a C33H40O8 GCNWQFAJNDDIJT-ZEZBHZMHSA-N O=C(O[C@H]1[C@@H]2C(=C)[C@@H](O)CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)C)/C=C/c1ccccc1 InChI=1S/C33H40O8/c1-18-24(36)15-16-33(7)28(18)29(41-26(38)14-13-22-11-9-8-10-12-22)23-17-25(37)19(2)27(32(23,5)6)30(39-20(3)34)31(33)40-21(4)35/h8-14,23-24,28-31,36H,1,15-17H2,2-7H3/b14-13+/t23-,24-,28-,29+,30+,31-,33+/m0/s1 564.27 44351340 CHEMBL339813 BXGC0045458 2alpha,9alpha,10beta-Triacetoxy-5alpha-(triethylsilyloxy)taxa-4(20),11-dien-13-one C32H50O8Si CLIVETVICYKYSS-QZMRLLAJSA-N CC[Si](O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=O)C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)C)(CC)CC InChI=1S/C32H50O8Si/c1-12-41(13-2,14-3)40-25-15-16-32(11)27(19(25)5)28(37-20(6)33)23-17-24(36)18(4)26(31(23,9)10)29(38-21(7)34)30(32)39-22(8)35/h23,25,27-30H,5,12-17H2,1-4,6-11H3/t23-,25-,27-,28+,29+,30-,32+/m0/s1 590.33 44351534 CHEMBL339830 BXGC0045459 n.a C32H48O13 UAOMMZHRIKORJP-FLASEUCYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H](OC(=O)C)[C@@]3([C@@H](C2=C)C[C@@H]2C[C@@H](C(=C([C@H]([C@@H]3OC(=O)C)OC(=O)C)C2(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H48O13/c1-13-19-9-18-10-20(37)14(2)24(31(18,6)7)28(42-16(4)35)29(43-17(5)36)32(19,8)23(41-15(3)34)11-21(13)44-30-27(40)26(39)25(38)22(12-33)45-30/h18-23,25-30,33,37-40H,1,9-12H2,2-8H3/t18-,19-,20+,21+,22-,23+,25-,26+,27-,28-,29+,30-,32+/m1/s1 640.31 118727423 CHEMBL3398366 BXGC0045460 7-XylosyltaxolB C50H61NO18 HWPZOSPUENCAFV-OYZFOJEVSA-N C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O)\C InChI=1S/C50H61NO18/c1-9-24(2)43(59)51-35(28-16-12-10-13-17-28)37(56)45(61)66-31-21-50(62)42(68-44(60)29-18-14-11-15-19-29)40-48(8,41(58)39(65-26(4)52)34(25(31)3)47(50,6)7)32(20-33-49(40,23-64-33)69-27(5)53)67-46-38(57)36(55)30(54)22-63-46/h9-19,30-33,35- 963.39 118727424 CHEMBL3398368 BXGC0045461 7-Xylosyl-10-deacetyltaxol B C48H59NO17 YAOWLIDDDUBAEI-ZVZSAYPQSA-N C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)O)(C)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O)\C InChI=1S/C48H59NO17/c1-8-23(2)41(57)49-33(26-15-11-9-12-16-26)36(54)43(59)63-29-20-48(60)40(65-42(58)27-17-13-10-14-18-27)38-46(7,39(56)35(53)32(24(29)3)45(48,5)6)30(19-31-47(38,22-62-31)66-25(4)50)64-44-37(55)34(52)28(51)21-61-44/h8-18,28-31,33-38,40,44, 921.38 15222311 CHEMBL3398370 BXGC0045462 n.a C43H48O14 TUJWWEPVYORFJP-YWBUYCSRSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](OC/C=C/c3ccccc3)C[C@@H]([C@@]2(OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@@H]([C@@]2([C@]3([C@H]1CC(=O)[C@]2(OC3)C)C)O)OC(=O)C)OC(=O)C InChI=1S/C43H48O14/c1-24-32(51-20-14-17-29-15-10-8-11-16-29)22-34(53-25(2)44)42(57-39(49)30-18-12-9-13-19-30)35(24)36(54-26(3)45)31-21-33(48)41(7)43(50,40(31,6)23-52-41)38(56-28(5)47)37(42)55-27(4)46/h8-19,31-32,34-38,50H,1,20-23H2,2-7H3/b17-14+/t31-,32-, 788.3 118727425 CHEMBL3398371 BXGC0045463 (1R)-2alpha,9alpha,10beta-Triacetoxy-5alpha-(benzoyloxy)taxa-4(20),11-diene-13-one C33H40O9 KCVBKOGPGLTLNX-KQDCEKGYSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)C)OC(=O)c1ccccc1 InChI=1S/C33H40O9/c1-17-24(37)16-23-28(39-19(3)34)27-18(2)25(42-31(38)22-12-10-9-11-13-22)14-15-33(27,8)30(41-21(5)36)29(40-20(4)35)26(17)32(23,6)7/h9-13,23,25,27-30H,2,14-16H2,1,3-8H3/t23-,25-,27-,28+,29+,30-,33+/m0/s1 580.27 15378568 CHEMBL339923 BXGC0045464 n.a C43H44O9 KEBZMHDMMYBUMR-CIHWGAIESA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1 InChI=1S/C43H44O9/c1-25-32(45)24-31-36(49-27(3)44)35-26(2)33(50-39(46)28-16-10-7-11-17-28)22-23-43(35,6)38(52-41(48)30-20-14-9-15-21-30)37(34(25)42(31,4)5)51-40(47)29-18-12-8-13-19-29/h7-21,31,33,35-38H,2,22-24H2,1,3-6H3/t31-,33-,35-,36+,37+,38-,43+/m0/s1 704.3 44351294 CHEMBL339932 BXGC0045465 n.a C21H36O8 FNAYTJOYVAPBEA-MXFJHXAWSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3[C@]4([C@@]2(C)[C@@H](C3[C@H](CC4)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-19(2,27)9-5-6-20(3)10-7-12(21(20,4)17(26)13(9)10)29-18-16(25)15(24)14(23)11(8-22)28-18/h9-18,22-27H,5-8H2,1-4H3/t9-,10+,11+,12+,13?,14+,15-,16+,17+,18-,20-,21+/m0/s1 416.24 118727704 CHEMBL3400303 BXGC0045466 n.a C26H36O8 KJIOAJURTOBZDU-OXQILEDISA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C)(C)C InChI=1S/C26H36O8/c1-12(2)22(30)34-26-19(23(26,6)7)17-9-16(11-27)10-24(31)18(8-13(3)20(24)29)25(17,32)14(4)21(26)33-15(5)28/h8-9,12,14,17-19,21,27,31-32H,10-11H2,1-7H3/t14-,17+,18-,19-,21-,24-,25-,26-/m1/s1 476.24 118727929 50067477 CHEMBL3400658 BXGC0045467 n.a C32H40O8 PSGAPHBVGGCVMS-RDUJSUARSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(CC)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1)(C)C InChI=1S/C32H40O8/c1-7-17(2)27(35)40-32-24(29(32,5)6)22-14-20(16-33)15-30(37)23(13-18(3)25(30)34)31(22,38)19(4)26(32)39-28(36)21-11-9-8-10-12-21/h8-14,17,19,22-24,26,33,37-38H,7,15-16H2,1-6H3/t17?,19-,22+,23-,24-,26-,30-,31-,32-/m1/s1 552.27 118727930 50067478 CHEMBL3400659 BXGC0045468 n.a C30H40O9 WXDWVELLVNXGSM-MIDVLLHRSA-N CCC(C(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C(=O)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O)C InChI=1S/C30H40O9/c1-9-14(3)25(34)38-24-17(6)29(37)19-11-16(5)23(33)28(19,36)12-18(13-31)21(32)20(29)22-27(7,8)30(22,24)39-26(35)15(4)10-2/h9,11-12,15,17,19-20,22,24,31,36-37H,10,13H2,1-8H3/b14-9+/t15?,17-,19-,20+,22-,24-,28-,29+,30-/m1/s1 544.27 118727931 50067480 CHEMBL3400660 BXGC0045469 n.a C25H36O6 LSIXYKVIRINGAR-ZEYVMIHRSA-N CCC(C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@@H]1[C@H]3C=C(C1=O)C)O)C InChI=1S/C25H36O6/c1-7-12(2)22(29)31-25-20(23(25,5)6)18-10-15(11-26)9-16-17(8-13(3)19(16)27)24(18,30)14(4)21(25)28/h8,10,12,14,16-18,20-21,26,28,30H,7,9,11H2,1-6H3/t12?,14-,16-,17-,18+,20-,21-,24+,25-/m1/s1 432.25 118727932 50067481 CHEMBL3400661 BXGC0045470 n.a C27H36O9 DEJYWSYLQZVYOP-IKUTXWSVSA-N CCC(C(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C(=O)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O)C InChI=1S/C27H36O9/c1-8-12(2)23(32)36-27-20(24(27,6)7)18-19(30)16(11-28)10-25(33)17(9-13(3)21(25)31)26(18,34)14(4)22(27)35-15(5)29/h9-10,12,14,17-18,20,22,28,33-34H,8,11H2,1-7H3/t12?,14-,17-,18+,20-,22-,25-,26+,27-/m1/s1 504.24 118727933 50067490 CHEMBL3400662 BXGC0045471 n.a C26H38O8 ZHOHEGNIMUDUCA-AJEMCNJISA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](O)CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C([C@@H](C[C@@H]1C2(C)C)O)C)OC(=O)C InChI=1S/C26H38O8/c1-12-18(30)9-10-26(8)21(12)22(32-14(3)27)17-11-19(31)13(2)20(25(17,6)7)23(33-15(4)28)24(26)34-16(5)29/h17-19,21-24,30-31H,1,9-11H2,2-8H3/t17-,18-,19+,21-,22+,23+,24-,26+/m0/s1 478.26 44351327 CHEMBL340245 BXGC0045472 2alpha,9alpha,10beta-Triacetoxy-5alpha-(triethylsiloxy)-4,20-epoxytaxa-11-ene-13-one C32H50O9Si FQUUEVQWEWPIDX-WDQLWULVSA-N CC[Si](O[C@H]1CC[C@@]2([C@@H]([C@@]31CO3)[C@H](OC(=O)C)[C@@H]1CC(=O)C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)C)(CC)CC InChI=1S/C32H50O9Si/c1-11-42(12-2,13-3)41-24-14-15-31(10)28(32(24)17-37-32)26(38-19(5)33)22-16-23(36)18(4)25(30(22,8)9)27(39-20(6)34)29(31)40-21(7)35/h22,24,26-29H,11-17H2,1-10H3/t22-,24-,26+,27+,28-,29-,31+,32-/m0/s1 606.32 15378583 CHEMBL340253 BXGC0045473 2alpha,9alpha,10beta-Triacetoxy-4,20-epoxy-5alpha-(cinnamoyloxy)tax-11-en-13-one C35H42O10 UJCZSWXREVYNSG-LWXGZBIQSA-N CC(=O)O[C@H]1[C@@H]2[C@]3(CO3)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C35H42O10/c1-19-25(39)17-24-29(42-20(2)36)31-34(7,32(44-22(4)38)30(43-21(3)37)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(40)14-13-23-11-9-8-10-12-23/h8-14,24,26,29-32H,15-18H2,1-7H3/b14-13+/t24-,26-,29+,30+,31-,32-,34+,35-/m0/s1 622.28 15378565 CHEMBL340254 BXGC0045474 n.a C21H20O5 MYWUHPGPXHNDRC-UXBLZVDNSA-N COc1ccc(c(c1CC(=O)C(=C)C)O)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C21H20O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,22,25H,1,12H2,2-3H3/b10-6+ 352.13 118729165 50069688 CHEMBL3402548 BXGC0045475 n.a C22H24O6 UVROEEHJCCRKGQ-GTHXSCLASA-N CO[C@H]1c2c(OC)ccc(c2OC([C@H]1O)(C)C)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C22H24O6/c1-22(2)21(25)20(27-4)18-17(26-3)12-10-15(19(18)28-22)16(24)11-7-13-5-8-14(23)9-6-13/h5-12,20-21,23,25H,1-4H3/b11-7+/t20-,21-/m0/s1 384.16 118729166 CHEMBL3402549 BXGC0045476 n.a C23H26O6 MTFSPOOVZVACDU-XYOKQWHBSA-N CCOC1c2c(OC)ccc(c2OC1C(O)(C)C)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C23H26O6/c1-5-28-21-19-18(27-4)13-11-16(20(19)29-22(21)23(2,3)26)17(25)12-8-14-6-9-15(24)10-7-14/h6-13,21-22,24,26H,5H2,1-4H3/b12-8+ 398.17 118729167 50069689 CHEMBL3402550 BXGC0045477 n.a C21H22O6 ORDCJHYHMNFZHE-YRCFHQPNSA-N COc1ccc(c2c1[C@H](O)[C@H](O)C(O2)(C)C)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C21H22O6/c1-21(2)20(25)18(24)17-16(26-3)11-9-14(19(17)27-21)15(23)10-6-12-4-7-13(22)8-5-12/h4-11,18,20,22,24-25H,1-3H3/b10-6+/t18-,20-/m0/s1 370.14 118729168 CHEMBL3402551 BXGC0045478 Jejuchalcone E C21H22O6 IKKJERZRXAXEAP-UXBLZVDNSA-N COc1ccc(c2c1C(O)C(O2)C(O)(C)C)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C21H22O6/c1-21(2,25)20-18(24)17-16(26-3)11-9-14(19(17)27-20)15(23)10-6-12-4-7-13(22)8-5-12/h4-11,18,20,22,24-25H,1-3H3/b10-6+ 370.14 102429836 CHEMBL3402552 BXGC0045479 n.a C18H20O5 PKHNHXIOSSYBJU-AWEZNQCLSA-N O=C(C(C)C)O[C@H]1Cc2c(OC1(C)C)ccc1c2oc(=O)cc1 InChI=1S/C18H20O5/c1-10(2)17(20)21-14-9-12-13(23-18(14,3)4)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m0/s1 316.13 118729169 50069686 CHEMBL3402554 BXGC0045480 n.a C25H26N2O11 XGGJLRIJRXMGJK-LEHRWSAJSA-N OC[C@H]1O[C@@H](Oc2cnc3c4c2c2ccccc2n4c(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C25H26N2O11/c28-8-15-19(31)20(32)21(38-24-22(33)25(34,9-29)10-35-24)23(37-15)36-14-7-26-12-5-6-16(30)27-13-4-2-1-3-11(13)17(14)18(12)27/h1-7,15,19-24,28-29,31-34H,8-10H2/t15-,19-,20+,21-,22+,23-,24+,25-/m1/s1 530.15 118729952 CHEMBL3403680 BXGC0045481 n.a C26H26N2O11 LEQPGBPPUCRECO-HFWDXPBASA-N O=C(C[C@@](CC(=O)O)(O)C)OC[C@H]1O[C@@H](Oc2cnc3c4c2c2ccccc2n4c(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H26N2O11/c1-26(36,8-18(30)31)9-19(32)37-11-16-22(33)23(34)24(35)25(39-16)38-15-10-27-13-6-7-17(29)28-14-5-3-2-4-12(14)20(15)21(13)28/h2-7,10,16,22-25,33-36H,8-9,11H2,1H3,(H,30,31)/t16-,22-,23+,24-,25-,26-/m1/s1 542.15 118729953 CHEMBL3403681 BXGC0045482 n.a C31H34N2O15 HSFDYJXFPJALEF-GNKCQKPXSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)C[C@@](CC(=O)O)(O)C)Oc1cnc2c3c1c1ccccc1n3c(=O)cc2 InChI=1S/C31H34N2O15/c1-30(42,8-20(36)37)9-21(38)44-11-18-24(39)25(40)26(48-29-27(41)31(43,12-34)13-45-29)28(47-18)46-17-10-32-15-6-7-19(35)33-16-5-3-2-4-14(16)22(17)23(15)33/h2-7,10,18,24-29,34,39-43H,8-9,11-13H2,1H3,(H,36,37)/t18-,24-,25+,26-,27+,28-,29 674.2 118729954 CHEMBL3403682 BXGC0045483 n.a C56H54O9 OWUMWCHTXIXFSW-OLQMYOCQSA-N O=C(O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)/C=C/c1ccccc1)[C@@H]1CC(=O)C(=C([C@H]([C@@H]2OC(=O)/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)C1(C)C)C)C)/C=C/c1ccccc1 InChI=1S/C56H54O9/c1-37-44(57)36-43-52(63-47(59)31-27-40-20-12-7-13-21-40)51-38(2)45(62-46(58)30-26-39-18-10-6-11-19-39)34-35-56(51,5)54(65-49(61)33-29-42-24-16-9-17-25-42)53(50(37)55(43,3)4)64-48(60)32-28-41-22-14-8-15-23-41/h6-33,43,45,51-54H,2,34-36H2, 870.38 44351356 CHEMBL340443 BXGC0045484 5,7-dihydroxy-3,6-dimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one C20H20O9 GGNGEESEARSAMF-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C20H20O9/c1-24-12-6-9(7-13(25-2)19(12)27-4)17-20(28-5)16(23)14-11(29-17)8-10(21)18(26-3)15(14)22/h6-8,21-22H,1-5H3 404.11 118730331 CHEMBL3407503 BXGC0045485 2alpha,9alpha,10beta-Triacetoxy-4,20-epoxy-5alpha-hydroxytax-11-en-13-one C26H36O9 WOZSNJQYEVOUIT-ZZNHCZCLSA-N CC(=O)O[C@@H]1C2=C(C)C(=O)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]([C@H]1OC(=O)C)(C)CC[C@@H]([C@@]12OC1)O)OC(=O)C InChI=1S/C26H36O9/c1-12-17(30)10-16-20(33-13(2)27)22-25(7,9-8-18(31)26(22)11-32-26)23(35-15(4)29)21(34-14(3)28)19(12)24(16,5)6/h16,18,20-23,31H,8-11H2,1-7H3/t16-,18-,20+,21+,22-,23-,25+,26-/m0/s1 492.24 15378575 CHEMBL340817 BXGC0045486 n.a C22H32O4 RUWAXMSQGBJERD-DNDIUFHKSA-N CC(=O)OC1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C InChI=1S/C22H32O4/c1-14-7-6-8-18-21(14,4)11-9-15(2)22(18,5)12-10-17-13-19(24)26-20(17)25-16(3)23/h7,13,15,18,20H,6,8-12H2,1-5H3/t15-,18+,20?,21+,22+/m1/s1 360.23 118733407 CHEMBL3415664 BXGC0045487 n.a C20H30O4 JMOKYZIRKYSDQA-DHRNXTTOSA-N O=C1O[C@@H](C(=C1)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(C)O1)C)O InChI=1S/C20H30O4/c1-12-7-10-19(3)14(5-6-15-20(19,4)24-15)18(12,2)9-8-13-11-16(21)23-17(13)22/h11-12,14-15,17,22H,5-10H2,1-4H3/t12-,14-,15+,17+,18+,19-,20+/m1/s1 334.21 118733408 CHEMBL3415665 BXGC0045488 n.a C25H38O5 UJVJNBBSPRJHGY-NXXIYKHGSA-N O=C(OC(C)(C)C)OC1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C InChI=1S/C25H38O5/c1-16-9-8-10-19-24(16,6)13-11-17(2)25(19,7)14-12-18-15-20(26)28-21(18)29-22(27)30-23(3,4)5/h9,15,17,19,21H,8,10-14H2,1-7H3/t17-,19+,21?,24+,25+/m1/s1 418.27 118733409 CHEMBL3415666 BXGC0045489 [(8E,10E,12E,14R)-14-Hydroxyheptadeca-8,10,12-Trien-4,6-Diynyl] Acetate C19H24O3 OHFODISPAOYBLZ-PDYGGIGGSA-N CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCOC(=O)C)O InChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,13,16,19,21H,3,12,14-15,17H2,1-2H3/b7-5+,11-9+,16-13+/t19-/m1/s1 [(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] acetate 300.17 15504763 50094274 CHEMBL342018 BXGC0045490 n.a C33H40O6 KNDULHOSEJDEEI-MSKUYSOUSA-N C/C(=C\CC1(C/C=C(/CCC=C(C)C)\C)C(=O)C(=Cc2c1c(=O)c1c(o2)cc(cc1O)O)O)/CCC=C(C)C InChI=1S/C33H40O6/c1-20(2)9-7-11-22(5)13-15-33(16-14-23(6)12-8-10-21(3)4)30-28(19-26(36)32(33)38)39-27-18-24(34)17-25(35)29(27)31(30)37/h9-10,13-14,17-19,34-36H,7-8,11-12,15-16H2,1-6H3/b22-13+,23-14+ 532.28 136716689 CHEMBL3421654 BXGC0045491 n.a C33H40O6 KNDULHOSEJDEEI-BQGZOASHSA-N C/C(=C/CC1(C/C=C(/CCC=C(C)C)\C)C(=O)C(=Cc2c1c(=O)c1c(o2)cc(cc1O)O)O)/CCC=C(C)C InChI=1S/C33H40O6/c1-20(2)9-7-11-22(5)13-15-33(16-14-23(6)12-8-10-21(3)4)30-28(19-26(36)32(33)38)39-27-18-24(34)17-25(35)29(27)31(30)37/h9-10,13-14,17-19,34-36H,7-8,11-12,15-16H2,1-6H3/b22-13-,23-14+ 532.28 136716690 CHEMBL3421655 BXGC0045492 n.a C24H24O6 BOWMLGYDVCBFQT-UHFFFAOYSA-N COc1cc2c(cc1O)oc1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)CCC=C(C)C InChI=1S/C24H24O6/c1-13(2)6-5-8-24(3)9-7-14-18(30-24)12-20-21(22(14)26)23(27)15-10-19(28-4)16(25)11-17(15)29-20/h6-7,9-12,25-26H,5,8H2,1-4H3 408.16 118735080 CHEMBL3421656 BXGC0045493 n.a C28H30O6 HSTJDOHTQKQSCH-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)c(O)cc1c2c(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C)C InChI=1S/C28H30O6/c1-15(2)7-6-10-28(5)12-9-17-22-20(13-18(29)26(17)34-28)32-21-14-19-16(8-11-27(3,4)33-19)24(30)23(21)25(22)31/h7-8,11,13-14,29-30H,6,9-10,12H2,1-5H3 462.2 118735081 CHEMBL3421657 BXGC0045494 n.a C24H24O6 MUSWPRFAQWBVJW-UHFFFAOYSA-N COc1cc2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2c(c1O)CC=C(C)C)O InChI=1S/C24H24O6/c1-12(2)6-7-14-19-16(11-18(28-5)21(14)25)29-17-10-15-13(8-9-24(3,4)30-15)22(26)20(17)23(19)27/h6,8-11,25-26H,7H2,1-5H3 408.16 118735082 CHEMBL3421658 BXGC0045495 n.a C32H50N2O5 SHJJWNZZBFZGIB-GOBYDMEKSA-N C/C=C(/C(=N[C@H]1C(OC(=O)C)C[C@]2(C([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2(C1CC=C2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C32H50N2O5/c1-10-18(2)30(37)33-28-27(38-20(4)35)17-32(7)25-15-16-31(6)23(19(3)34(8)9)13-14-24(31)22(25)11-12-26(32)29(28)39-21(5)36/h10,13,19,22,24-29H,11-12,14-17H2,1-9H3,(H,33,37)/b18-10+/t19-,22-,24?,25-,26?,27?,28-,29+,31+,32+/m0/s1 542.37 44358121 50421632 CHEMBL342245 BXGC0045496 n.a C22H22O11 MQVRGDZCYDEQML-YOICORKUSA-N OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-11-4-2-9(3-5-11)20-21(17(27)15-12(25)6-10(24)7-13(15)31-20)33-22-19(29)18(28)16(26)14(8-23)32-22/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22?/m1/s1 462.12 118735932 50083068 CHEMBL3422847 BXGC0045497 7,2',4'-Trihydroxyflavanone C15H12O5 JBQATDIMBVLPRB-UHFFFAOYSA-N Oc1ccc(c(c1)O)C1CC(=O)c2c(O1)cc(cc2)O InChI=1S/C15H12O5/c16-8-1-3-10(12(18)5-8)15-7-13(19)11-4-2-9(17)6-14(11)20-15/h1-6,15-18H,7H2 272.07 91557562 50083070 CHEMBL3422848 BXGC0045498 2-(3,5-dihydroxyphenyl)-1-benzofuran-6,7-diol C14H10O5 VOEMDQMSOKXQNY-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1cc2c(o1)c(O)c(cc2)O InChI=1S/C14H10O5/c15-9-3-8(4-10(16)6-9)12-5-7-1-2-11(17)13(18)14(7)19-12/h1-6,15-18H 258.05 118735933 50083071 CHEMBL3422849 BXGC0045499 Morunigrol C C19H16O4 KIUJXFHVPMFXEJ-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)OC(C=C1)(C)C InChI=1S/C19H16O4/c1-19(2)4-3-11-5-12-8-16(22-17(12)10-18(11)23-19)13-6-14(20)9-15(21)7-13/h3-10,20-21H,1-2H3 308.1 118735934 50083074 CHEMBL3422851 BXGC0045500 n.a C20H32O2 QXAMIVDFNWDHIC-UUKONUISSA-N CC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@H]2O)C(C)(C)CC[C@@H]1O)C InChI=1S/C20H32O2/c1-12-10-20-11-13(12)5-6-14(20)19(4)15(9-17(20)22)18(2,3)8-7-16(19)21/h10,13-17,21-22H,5-9,11H2,1-4H3/t13-,14+,15-,16+,17-,19+,20+/m1/s1 304.24 118737259 CHEMBL3425521 BXGC0045501 tetrahydrosiphonodiol C23H28O2 HSDJVWPCHMTOCB-ULXABURLSA-N C#C/C=C\CCCCCC/C=C\C#CCCCC#CC#C[C@H](CO)O InChI=1S/C23H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24/h1,3-4,11-12,23-25H,5-10,15-17,22H2/b4-3-,12-11-/t23-/m1/s1 (2R,12Z,20Z)-tricosa-12,20-dien-3,5,10,22-tetrayne-1,2-diol 336.21 23425930 BXGC0045502 n.a C20H30O3 OSZQZQDUGRGXKK-QRJGUZAMSA-N O=C1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCCC([C@H]1[C@H](C3)O)(C)C)[C@@H](C2=C)O InChI=1S/C20H30O3/c1-11-12-8-13(21)16-19(4)7-5-6-18(2,3)15(19)14(22)10-20(16,9-12)17(11)23/h12,14-17,22-23H,1,5-10H2,2-4H3/t12-,14+,15-,16+,17-,19-,20+/m1/s1 318.22 118737249 CHEMBL3426507 BXGC0045503 n.a C20H30O4 AUVGEKXCVIHEPI-WQUFKNEXSA-N C=C1[C@@H]2CC(=O)[C@@H]3[C@]([C@@H]1O)(C2)[C@H](O)[C@H](O)[C@H]1[C@@]3(C)CCCC1(C)C InChI=1S/C20H30O4/c1-10-11-8-12(21)14-19(4)7-5-6-18(2,3)15(19)13(22)17(24)20(14,9-11)16(10)23/h11,13-17,22-24H,1,5-9H2,2-4H3/t11-,13-,14+,15-,16-,17-,19+,20+/m1/s1 334.21 118737250 CHEMBL3426508 BXGC0045504 n.a C20H30O3 VFEDAJWXUVNGTR-JMKUXKBGSA-N O=C1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCCC([C@H]1C[C@H]3O)(C)C)[C@@H](C2=C)O InChI=1S/C20H30O3/c1-11-12-8-13(21)16-19(4)7-5-6-18(2,3)14(19)9-15(22)20(16,10-12)17(11)23/h12,14-17,22-23H,1,5-10H2,2-4H3/t12-,14-,15-,16+,17-,19-,20+/m1/s1 318.22 118737251 CHEMBL3426509 BXGC0045505 n.a C20H30O2 UZNMRHPFFCKMCN-DRWSJJBTSA-N O=C1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCCC([C@H]1CC3)(C)C)[C@@H](C2=C)O InChI=1S/C20H30O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13,15-17,22H,1,5-11H2,2-4H3/t13-,15-,16+,17-,19-,20-/m1/s1 302.22 118737252 CHEMBL3426510 BXGC0045506 n.a C20H32O2 LVLWCCITKVFBHC-GNLOLKOISA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)CC[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C InChI=1S/C20H32O2/c1-12-13-5-6-15-19(4)14(18(2,3)9-8-16(19)21)7-10-20(15,11-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14-,15+,16+,17-,19-,20-/m1/s1 304.24 118737253 CHEMBL3426511 BXGC0045507 n.a C20H32O2 LVLWCCITKVFBHC-TXRYZXOYSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C InChI=1S/C20H32O2/c1-12-13-5-6-15-19(4)14(18(2,3)9-8-16(19)21)7-10-20(15,11-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14-,15+,16+,17+,19-,20-/m1/s1 304.24 118737254 CHEMBL3426512 BXGC0045508 n.a C20H32O2 BWKQBZGRQFHANB-HKIKYGAMSA-N C=C1[C@@H]2CC[C@@]3([C@]([C@@H]1O)(C2)CC[C@H]1[C@@]3(C)CCCC1(C)C)O InChI=1S/C20H32O2/c1-13-14-6-11-20(22)18(4)9-5-8-17(2,3)15(18)7-10-19(20,12-14)16(13)21/h14-16,21-22H,1,5-12H2,2-4H3/t14-,15-,16-,18-,19+,20-/m1/s1 304.24 118737255 CHEMBL3426513 BXGC0045509 n.a C20H32O2 CAFQISIWCGVCME-VWZCVCQNSA-N O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCCC([C@H]1CC3)(C)C)[C@@H](C2=C)O InChI=1S/C20H32O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,19-,20-/m1/s1 304.24 118737256 CHEMBL3426514 BXGC0045510 n.a C20H32O2 DEEOMFAHGQVPGI-UUKONUISSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@H]2O)C(C)(C)CC[C@@H]1O)C InChI=1S/C20H32O2/c1-12-10-20-11-13(12)5-6-14(20)19(4)15(9-17(20)22)18(2,3)8-7-16(19)21/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15-,16+,17-,19+,20+/m1/s1 304.24 118737257 CHEMBL3426515 BXGC0045511 n.a C22H34O3 QKHDLDUUJNERQH-RXDRQJMTSA-N CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@@H]([C@]2([C@H]2[C@]31CC(=C)[C@@H](C3)CC2)C)O InChI=1S/C22H34O3/c1-13-11-22-12-15(13)6-7-16(22)21(5)17(10-19(22)25-14(2)23)20(3,4)9-8-18(21)24/h15-19,24H,1,6-12H2,2-5H3/t15-,16+,17-,18+,19-,21+,22+/m1/s1 346.25 118737258 CHEMBL3426516 BXGC0045512 n.a C22H32O4 AQBQBBLJTDSVLC-XHMTVPDMSA-N CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]31CC[C@H]1[C@@]([C@@H]3CC2)(C)CCC[C@]1(C)C(=O)O InChI=1S/C22H32O4/c1-13-15-6-7-17-20(3)9-5-10-21(4,19(24)25)16(20)8-11-22(17,12-15)18(13)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18-,20-,21+,22-/m1/s1 360.23 118737260 CHEMBL3426517 BXGC0045513 (15R)-Kaur-16-ene-15,18-diol C20H32O2 LYIUHFZMUDDFHQ-DXXZMKCOSA-N OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@H]3O)C InChI=1S/C20H32O2/c1-13-14-5-6-16-19(3)9-4-8-18(2,12-21)15(19)7-10-20(16,11-14)17(13)22/h14-17,21-22H,1,4-12H2,2-3H3/t14-,15-,16+,17-,18+,19-,20-/m1/s1 304.24 101673658 CHEMBL3426522 BXGC0045514 n.a C16H16O6 CRYMFGQAFXDXLP-UHFFFAOYSA-N COc1cc(OC)c2c(c1C(=O)C(=O)C(C)C)oc(=O)cc2 InChI=1S/C16H16O6/c1-8(2)14(18)15(19)13-11(21-4)7-10(20-3)9-5-6-12(17)22-16(9)13/h5-8H,1-4H3 304.09 101914296 CHEMBL3426668 BXGC0045515 n.a C15H14O5 DLRWWSBVTODTKM-UHFFFAOYSA-N COc1ccc2c(c1C(=O)C(=O)C(C)C)oc(=O)cc2 InChI=1S/C15H14O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-8H,1-3H3 274.08 101914295 CHEMBL3426669 BXGC0045516 n.a C13H12O5 QRXWQDFUTLGHRQ-UHFFFAOYSA-N O=CCc1c(OC)cc(c2c1oc(=O)cc2)OC InChI=1S/C13H12O5/c1-16-10-7-11(17-2)9(5-6-14)13-8(10)3-4-12(15)18-13/h3-4,6-7H,5H2,1-2H3 248.07 101914294 CHEMBL3426670 BXGC0045517 n.a C15H16O4 JVYKZDPQRAFZMD-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC(=C)C)oc(=O)cc2 InChI=1S/C15H16O4/c1-9(2)7-11-13(18-4)8-12(17-3)10-5-6-14(16)19-15(10)11/h5-6,8H,1,7H2,2-4H3 260.1 101914293 CHEMBL3426671 BXGC0045518 5,7-Dimethoxy-8-(3-methyl-4-oxo-2-butenyl)-2H-1-benzopyran-2-one C16H16O5 WZYSRODKTAPDMH-ONNFQVAWSA-N COc1cc(OC)c2c(c1C/C=C(/C=O)\C)oc(=O)cc2 InChI=1S/C16H16O5/c1-10(9-17)4-5-11-13(19-2)8-14(20-3)12-6-7-15(18)21-16(11)12/h4,6-9H,5H2,1-3H3/b10-4+ 288.1 101914292 CHEMBL3426672 BXGC0045519 n.a C19H26O7 AUSFLTJSLYQHGL-ZDUSSCGKSA-N CCOC([C@H](Cc1c(OC)c(OC)c(c2c1oc(=O)cc2)OC)O)(C)C InChI=1S/C19H26O7/c1-7-25-19(2,3)13(20)10-12-15-11(8-9-14(21)26-15)16(22-4)18(24-6)17(12)23-5/h8-9,13,20H,7,10H2,1-6H3/t13-/m0/s1 366.17 101914291 CHEMBL3426673 BXGC0045520 n.a C17H20O6 WCKNIJCEFGBCCT-CMDGGOBGSA-N COc1c(/C=C/C(O)(C)C)c2oc(=O)ccc2c(c1OC)OC InChI=1S/C17H20O6/c1-17(2,19)9-8-11-13-10(6-7-12(18)23-13)14(20-3)16(22-5)15(11)21-4/h6-9,19H,1-5H3/b9-8+ 320.13 101914290 CHEMBL3426674 BXGC0045521 n.a C17H20O5 CJYYMPLGDRTQMA-UHFFFAOYSA-N COc1c(CC=C(C)C)c2oc(=O)ccc2c(c1OC)OC InChI=1S/C17H20O5/c1-10(2)6-7-11-14-12(8-9-13(18)22-14)16(20-4)17(21-5)15(11)19-3/h6,8-9H,7H2,1-5H3 304.13 101914289 CHEMBL3426675 BXGC0045522 n.a C20H20O5 JABCPDWEZKZNOT-UHFFFAOYSA-N COc1cc2cc(COC(=O)CC(C)C)ccc2c2c1ccc(=O)o2 InChI=1S/C20H20O5/c1-12(2)8-19(22)24-11-13-4-5-15-14(9-13)10-17(23-3)16-6-7-18(21)25-20(15)16/h4-7,9-10,12H,8,11H2,1-3H3 340.13 101914288 CHEMBL3426676 BXGC0045523 n.a C15H12O3 CJBHIYZSORBQMG-UHFFFAOYSA-N COc1cc2cc(C)ccc2c2c1ccc(=O)o2 InChI=1S/C15H12O3/c1-9-3-4-11-10(7-9)8-13(17-2)12-5-6-14(16)18-15(11)12/h3-8H,1-2H3 240.08 101914287 CHEMBL3426677 BXGC0045524 8-(3-ethoxy-2-hydroxy-3-methylbutyl)-5,7-dimethoxycoumarin C18H24O6 VLSPUKODWJUOMJ-UHFFFAOYSA-N CCOC(C(Cc1c(OC)cc(c2c1oc(=O)cc2)OC)O)(C)C InChI=1S/C18H24O6/c1-6-23-18(2,3)15(19)9-12-14(22-5)10-13(21-4)11-7-8-16(20)24-17(11)12/h7-8,10,15,19H,6,9H2,1-5H3 336.16 118737347 CHEMBL3426686 BXGC0045525 Shinjulactone A C20H26O7 RSGAOKBKALIZEE-RSIVDQDWSA-N O=C1O[C@@H]2C[C@H]3C(=C[C@@H]([C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@@H]([C@@]3(OC4)O)O)C)O)O)C InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-13,15-17,21,23-25H,2,5-7H2,1,3H3/t10-,11-,12-,13+,15-,16+,17+,18+,19+,20-/m0/s1 378.17 44375396 CHEMBL349383 BXGC0045526 Scutolide C C31H38O7 WZRBVWLPCKNBQX-HSUYODJOSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)C(C)C)OC(=O)c1ccccc1)C InChI=1S/C31H38O7/c1-19(2)27(33)38-26-25(37-28(34)22-12-8-7-9-13-22)30(5)20(3)11-10-14-23(30)29(4,31(26,6)35)16-15-21-17-24(32)36-18-21/h7-9,11-13,15-17,19,23,25-26,35H,10,14,18H2,1-6H3/b16-15+/t23-,25+,26+,29-,30+,31+/m1/s1 522.26 122177449 CHEMBL3577073 BXGC0045527 Scutolide D C34H42O9 ACMQMVLCJMBSBV-XYLZAYCASA-N CC(=O)OC(C(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)/C=C/C1=CC(=O)OC1)C)C(C)C InChI=1S/C34H42O9/c1-20(2)27(41-22(4)35)31(38)43-29-28(42-30(37)24-13-9-8-10-14-24)33(6)21(3)12-11-15-25(33)32(5,34(29,7)39)17-16-23-18-26(36)40-19-23/h8-10,12-14,16-18,20,25,27-29,39H,11,15,19H2,1-7H3/b17-16+/t25-,27?,28+,29+,32-,33+,34+/m1/s1 594.28 122177450 CHEMBL3577074 BXGC0045528 Scutolide F C29H36O8 ZKHBROAKTHLSDB-XMHNGFDVSA-N CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)O)OC(=O)c1ccccc1)C)CC1=CC(=O)OC1 InChI=1S/C29H36O8/c1-17-10-9-13-21-27(17,3)25(37-26(33)20-11-7-6-8-12-20)24(32)29(5,34)28(21,4)22(36-18(2)30)14-19-15-23(31)35-16-19/h6-8,10-12,15,21-22,24-25,32,34H,9,13-14,16H2,1-5H3/t21-,22-,24-,25-,27-,28-,29-/m0/s1 512.24 122177451 CHEMBL3577075 BXGC0045529 Scutolide K C34H38O8 ZAYKMDVKSXAHIM-ANYWXESPSA-N O=C1OC[C@]2(C1)C[C@H](OC(=O)c1ccccc1)[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1CCC=C2C)C)OC(=O)c1ccccc1)C InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)28(41-30(38)23-15-9-6-10-16-23)27(36)33(4)32(24,3)25(18-34(42-33)19-26(35)39-20-34)40-29(37)22-13-7-5-8-14-22/h5-10,12-16,24-25,27-28,36H,11,17-20H2,1-4H3/t24-,25-,27-,28-,31-,32-,33-,34+/m0/s1 574.26 122177452 CHEMBL3577076 BXGC0045530 (3S,4aR,10abeta)-4aalpha,6aalpha,7,10balpha-Tetramethyl-1beta,6alpha-bis(benzoyloxy)-5'-oxotetradecahydrospiro[3H-naphtho[2,1-b]pyran-3,3'(2'H)-furan]-7-ene-4'beta,5beta-diol C34H38O9 OZTNIMLSGDADPT-LNLDCUPPSA-N O=C(c1ccccc1)O[C@H]1C[C@@]2(COC(=O)[C@@H]2O)O[C@@]2([C@@]1(C)[C@H]1CCC=C([C@]1(C)[C@H]([C@@H]2O)OC(=O)c1ccccc1)C)C InChI=1S/C34H38O9/c1-20-12-11-17-23-31(20,2)27(42-29(38)22-15-9-6-10-16-22)25(35)33(4)32(23,3)24(41-28(37)21-13-7-5-8-14-21)18-34(43-33)19-40-30(39)26(34)36/h5-10,12-16,23-27,35-36H,11,17-19H2,1-4H3/t23-,24-,25-,26-,27-,31-,32-,33-,34-/m0/s1 590.25 122177453 CHEMBL3577077 BXGC0045531 2-Isopropenyltoluene C10H12 OGMSGZZPTQNTIK-UHFFFAOYSA-N CC(=C)c1ccccc1C InChI=1S/C10H12/c1-8(2)10-7-5-4-6-9(10)3/h4-7H,1H2,2-3H3 1-methyl-2-prop-1-en-2-ylbenzene 132.09 81886 BXGC0045532 Scutolide B C30H37NO7 XPFNYCWPGDNYQC-MCOOXYJASA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)C(C)C)OC(=O)c1cccnc1)C InChI=1S/C30H37NO7/c1-18(2)26(33)38-25-24(37-27(34)21-10-8-14-31-16-21)29(5)19(3)9-7-11-22(29)28(4,30(25,6)35)13-12-20-15-23(32)36-17-20/h8-10,12-16,18,22,24-25,35H,7,11,17H2,1-6H3/b13-12+/t22-,24+,25+,28-,29+,30+/m1/s1 523.26 122177457 CHEMBL3577086 BXGC0045533 Scutolide E C29H34O7 IDAZDVAOPUCGQD-FXCBELSVSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@](C)(O)[C@]([C@@H]2[C@]1(C)C(=CCC2)C)(C)/C=C/C1=CC(=O)OC1 InChI=1S/C29H34O7/c1-18-10-9-13-22-27(3,15-14-20-16-23(31)34-17-20)29(5,33)25(24(28(18,22)4)35-19(2)30)36-26(32)21-11-7-6-8-12-21/h6-8,10-12,14-16,22,24-25,33H,9,13,17H2,1-5H3/b15-14+/t22-,24+,25+,27-,28+,29+/m1/s1 494.23 122177458 CHEMBL3577087 BXGC0045534 Scutolide G C28H40O9 CXZGGRDSOZLEIU-YVSUXUCMSA-N CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)C(C)C)OC(=O)C)C)CC1=CC(=O)OC1 InChI=1S/C28H40O9/c1-15(2)25(32)37-24-23(36-18(5)30)26(6)16(3)10-9-11-20(26)27(7,28(24,8)33)21(35-17(4)29)12-19-13-22(31)34-14-19/h10,13,15,20-21,23-24,33H,9,11-12,14H2,1-8H3/t20-,21-,23-,24-,26-,27-,28-/m0/s1 520.27 122177459 CHEMBL3577088 BXGC0045535 Scutolide H C32H41NO9 OIKGYJRBMDIBAR-DWRAXSAJSA-N CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)C(C)C)OC(=O)c1cccnc1)C)CC1=CC(=O)OC1 InChI=1S/C32H41NO9/c1-18(2)28(36)42-27-26(41-29(37)22-11-9-13-33-16-22)30(5)19(3)10-8-12-23(30)31(6,32(27,7)38)24(40-20(4)34)14-21-15-25(35)39-17-21/h9-11,13,15-16,18,23-24,26-27,38H,8,12,14,17H2,1-7H3/t23-,24-,26-,27-,30-,31-,32-/m0/s1 583.28 122177460 CHEMBL3577089 BXGC0045536 Scutolide I C26H36O9 RPLOTRILOONHRJ-GUQPKPMOSA-N CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)C)OC(=O)C)C)CC1=CC(=O)OC1 InChI=1S/C26H36O9/c1-14-9-8-10-19-24(14,5)22(34-16(3)28)23(35-17(4)29)26(7,31)25(19,6)20(33-15(2)27)11-18-12-21(30)32-13-18/h9,12,19-20,22-23,31H,8,10-11,13H2,1-7H3/t19-,20-,22-,23-,24-,25-,26-/m0/s1 492.24 122177461 CHEMBL3577090 BXGC0045537 Scutolide J C34H38N2O9 DIVHOLSVTMAFAY-SCFJVILKSA-N CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)OC(=O)c1cccnc1)C)CC1=CC(=O)OC1 InChI=1S/C34H38N2O9/c1-20-9-6-12-25-32(20,3)28(44-30(39)23-10-7-13-35-17-23)29(45-31(40)24-11-8-14-36-18-24)34(5,41)33(25,4)26(43-21(2)37)15-22-16-27(38)42-19-22/h7-11,13-14,16-18,25-26,28-29,41H,6,12,15,19H2,1-5H3/t25-,26-,28-,29-,32-,33-,34-/m0/s1 618.26 122177462 CHEMBL3577091 BXGC0045538 Scutolide L C34H36O8 INDRXXKQJAKWRM-OMAAXZSASA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CC[C@@H](C(=C)[C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O InChI=1S/C34H36O8/c1-21-25(35)15-16-26-32(2,18-17-22-19-27(36)40-20-22)34(4,39)29(42-31(38)24-13-9-6-10-14-24)28(33(21,26)3)41-30(37)23-11-7-5-8-12-23/h5-14,17-19,25-26,28-29,35,39H,1,15-16,20H2,2-4H3/b18-17+/t25-,26+,28-,29-,32+,33-,34-/m0/s1 572.24 122177463 CHEMBL3577092 BXGC0045539 n.a C35H40O13 VTMFADWALYHSRO-JVZUVRLPSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)C[C@]([C@@]32OC([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)O)[C@H]3OC(=O)C)(C)C)(C)O InChI=1S/C35H40O13/c1-19(36)43-18-34-27(44-20(2)37)24(46-30(40)22-13-9-7-10-14-22)17-33(6,42)35(34)28(45-21(3)38)25(32(4,5)48-35)26(39)29(34)47-31(41)23-15-11-8-12-16-23/h7-16,24-29,39,42H,17-18H2,1-6H3/t24-,25+,26-,27-,28+,29-,33-,34-,35-/m0/s1 668.25 122177552 CHEMBL3577212 BXGC0045540 n.a C37H42O14 VLDOGFDAFSEYTM-YFNVFCEMSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)C[C@]([C@@]32OC([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)[C@H]3OC(=O)C)(C)C)(C)O InChI=1S/C37H42O14/c1-20(38)45-19-36-29(47-22(3)40)26(49-32(42)24-14-10-8-11-15-24)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(46-21(2)39)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1 710.26 122177553 CHEMBL3577213 BXGC0045541 n.a C37H42O14 JLOITWJNBYVRLW-YFNVFCEMSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@]([C@@]32OC([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)[C@H]3OC(=O)c1ccccc1)(C)C)(C)O InChI=1S/C37H42O14/c1-20(38)45-19-36-29(48-23(4)41)26(46-21(2)39)18-35(7,44)37(36)30(49-32(42)24-14-10-8-11-15-24)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1 710.26 122177554 50088577 CHEMBL3577214 BXGC0045542 n.a C35H40O11 RKQBXPZSTLHXPR-XFOFPURASA-N O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)C)[C@H](C[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C/c1ccccc1 InChI=1S/C35H40O11/c1-20(36)42-24-19-33(5,41)35-28(39)26(32(3,4)46-35)27(44-25(38)18-17-22-13-9-7-10-14-22)30(34(35,6)29(24)43-21(2)37)45-31(40)23-15-11-8-12-16-23/h7-18,24,26-30,39,41H,19H2,1-6H3/b18-17+/t24-,26+,27-,28+,29-,30-,33-,34-,35-/m0/s1 636.26 122177555 50088576 CHEMBL3577215 BXGC0045543 n.a C33H38O11 QJYGVFKXJUMXAN-XJQORQGESA-N CC(=O)O[C@H]1C[C@](C)(O)[C@@]23[C@]([C@H]1O)(C)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)OC(=O)C InChI=1S/C33H38O11/c1-18(34)40-22-17-31(5,39)33-26(42-28(37)20-13-9-7-10-14-20)23(30(3,4)44-33)24(41-19(2)35)27(32(33,6)25(22)36)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24-,25-,26+,27-,31-,32-,33-/m0/s1 610.24 122177556 CHEMBL3577216 BXGC0045544 n.a C35H40O10 OVQQPOHQLNLSCP-SHRFIZIPSA-N O=C(O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C\c1ccccc1 InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17-/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1 620.26 122177557 50088575 CHEMBL3577217 BXGC0045545 n.a C35H39NO10 CEBQOGCIDLLPPG-LPWRDBNFSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3ON1C(=O)CCC1=O)C(O2)(C)C)C InChI=1S/C35H39NO10/c1-20-18-25(43-31(40)22-12-8-6-9-13-22)30(42-21(2)37)34(5)26(44-32(41)23-14-10-7-11-15-23)19-24-29(35(20,34)46-33(24,3)4)45-36-27(38)16-17-28(36)39/h6-15,20,24-26,29-30H,16-19H2,1-5H3/t20-,24-,25+,26+,29-,30+,34-,35-/m1/s1 633.26 122177558 50088574 CHEMBL3577218 BXGC0045546 n.a C33H38O11 LMIPYGWHPWHYTN-SANLPJBXSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]3([C@@]([C@@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)C)[C@H](C[C@]3(C)O)O)OC2(C)C InChI=1S/C33H38O11/c1-18(34)40-24-23-26(42-28(37)20-13-9-7-10-14-20)33(44-30(23,3)4)31(5,39)17-22(36)25(41-19(2)35)32(33,6)27(24)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23+,24+,25-,26+,27+,31-,32-,33-/m0/s1 610.24 122177559 CHEMBL3577219 BXGC0045547 n.a C26H34O9 RMLHAXMHDFQHQT-JCYWLEJHSA-N CC(=O)O[C@@H]1[C@@H]2C[C@]3([C@@]([C@@H]1OC(=O)c1ccccc1)(C)[C@@H](O)[C@H](C[C@]3(C)O)OC(=O)C)OC2(C)C InChI=1S/C26H34O9/c1-14(27)32-18-13-24(5,31)26-12-17(23(3,4)35-26)19(33-15(2)28)21(25(26,6)20(18)29)34-22(30)16-10-8-7-9-11-16/h7-11,17-21,29,31H,12-13H2,1-6H3/t17-,18-,19+,20-,21+,24-,25-,26-/m0/s1 490.22 122177560 CHEMBL3577220 BXGC0045548 3,4,5,5a,6,7,8,9-Octahydro-2,2,9beta-trimethyl-5abeta-(acetoxymethyl)-2H-3beta,9abeta-methano-1-benzooxepin-4alpha,5alpha,6beta,7beta-tetraol 4,6,7-triacetate 5-benzoate C30H38O11 WNVNFNRMEDUIMJ-WTDCVXMASA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@H]([C@]32C[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)C(O3)(C)C)C InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)25(39-20(5)34)29(15-36-17(2)31)26(40-27(35)21-11-9-8-10-12-21)24(38-19(4)33)22-14-30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22+,23+,24+,25+,26+,29+,30+/m1/s1 574.24 49831747 CHEMBL3577224 BXGC0045549 n.a C26H30O7 QOCMJNYAMYAFJX-BPARTEKVSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC(C(=C)CCC=C(C)C)O)O InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)19(28)11-17-20(29)12-24-25(26(17)31)21(30)13-22(33-24)16-8-9-18(27)23(10-16)32-4/h6,8-10,12,19,22,27-29,31H,3,5,7,11,13H2,1-2,4H3/t19?,22-/m0/s1 454.2 122178779 CHEMBL3580671 BXGC0045550 n.a C44H50O22 ZFUNZIPOLRYQON-CTDLUVRVSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)CO)ccc1O InChI=1S/C44H50O22/c1-56-26-14-22(6-10-25(26)47)7-12-35(50)64-42-41(63-34(49)13-9-24-17-29(59-4)37(52)30(18-24)60-5)31(19-45)65-44(42,21-46)66-43-40(55)39(54)38(53)32(62-43)20-61-33(48)11-8-23-15-27(57-2)36(51)28(16-23)58-3/h6-18,31-32,38-43,45-47,51-55H, 930.28 122178691 CHEMBL3581230 BXGC0045551 n.a C45H52O23 UKOWEFSYOURPSF-SSZVGQTDSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)cc(c1O)OC InChI=1S/C45H52O23/c1-57-25-13-22(14-26(58-2)36(25)50)7-10-33(47)63-19-31-39(53)41(55)42(56)44(65-31)68-45(21-46)43(66-35(49)12-9-24-17-29(61-5)38(52)30(18-24)62-6)40(54)32(67-45)20-64-34(48)11-8-23-15-27(59-3)37(51)28(16-23)60-4/h7-18,31-32,39-44,46,50-5 960.29 122178692 CHEMBL3581231 BXGC0045552 n.a C65H106O32 RBMNELLBQJRANQ-CMMBIWEWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)(C)C)[C@@ InChI=1S/C65H106O32/c1-24-36(71)40(75)45(80)54(88-24)95-51-30(21-68)91-53(49(84)44(51)79)87-23-31-39(74)43(78)48(83)57(92-31)97-59(85)65-16-15-60(2,3)17-26(65)25-9-10-33-62(6)13-12-35(61(4,5)32(62)11-14-63(33,7)64(25,8)18-34(65)70)93-58-52(96-56-47(82)42( 1398.67 BXGC0045553 n.a C26H30O7 OYOSUYSYAMBCFW-YQFJPLGNSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CC(O1)C(CCC=C(C)C)(O)C InChI=1S/C26H30O7/c1-14(2)6-5-9-26(3,30)23-11-16-20(33-23)13-22-24(25(16)29)18(28)12-19(32-22)15-7-8-17(27)21(10-15)31-4/h6-8,10,13,19,23,27,29-30H,5,9,11-12H2,1-4H3/t19-,23?,26?/m0/s1 454.2 122178778 CHEMBL3581344 BXGC0045554 n.a C26H28O7 KQYSCOBBQXGSPJ-LHJLODMPSA-N COc1cc(ccc1O)[C@H]1Oc2cc3OC(C)(CCC=C(C)C)C=Cc3c(c2C(=O)[C@@H]1O)O InChI=1S/C26H28O7/c1-14(2)6-5-10-26(3)11-9-16-18(33-26)13-20-21(22(16)28)23(29)24(30)25(32-20)15-7-8-17(27)19(12-15)31-4/h6-9,11-13,24-25,27-28,30H,5,10H2,1-4H3/t24-,25+,26?/m0/s1 452.18 122178780 CHEMBL3581345 BXGC0045555 n.a C27H32O7 LGXFONKKRCFJMJ-NAVGAYGYSA-N COc1c(O)cc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-23-25(26(18)31)20(29)14-22(34-23)17-11-21(30)27(33-5)24(12-17)32-4/h7,9,11-13,22,28,30-31H,6,8,10,14H2,1-5H3/b16-9+/t22-/m0/s1 468.21 122178781 CHEMBL3581346 BXGC0045556 n.a C25H30O7 CNRLXVAPOXIIJK-XMVXEKSUSA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)/CCC(C(O)(C)C)O InChI=1S/C25H30O7/c1-14(5-11-22(29)25(2,3)31)4-10-17-18(27)12-21-23(24(17)30)19(28)13-20(32-21)15-6-8-16(26)9-7-15/h4,6-9,12,20,22,26-27,29-31H,5,10-11,13H2,1-3H3/b14-4+/t20-,22?/m0/s1 442.2 122178782 CHEMBL3581347 BXGC0045557 n.a C26H32O7 IFBKHALGBAGBGN-OTBDCBHPSA-N COC(C(CC/C(=C/Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)/C)O)(C)C InChI=1S/C26H32O7/c1-15(6-12-23(30)26(2,3)32-4)5-11-18-19(28)13-22-24(25(18)31)20(29)14-21(33-22)16-7-9-17(27)10-8-16/h5,7-10,13,21,23,27-28,30-31H,6,11-12,14H2,1-4H3/b15-5+/t21-,23?/m0/s1 456.21 122178783 CHEMBL3581348 BXGC0045558 n.a C25H28O6 GPHIDEIQYPAQLK-BPARTEKVSA-N CC(=CCCC(=C)C(Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)O)C InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)19(27)11-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)16-7-9-17(26)10-8-16/h5,7-10,12,19,22,26-28,30H,3-4,6,11,13H2,1-2H3/t19?,22-/m0/s1 424.19 122178784 CHEMBL3581349 BXGC0045559 n.a C27H34O9 XVGSDKVWGGSISE-MKMNVTDBSA-N COc1cc(cc(c1O)OC)C1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC(C(O)(C)C)O)\C)O InChI=1S/C27H34O9/c1-14(7-9-23(30)27(2,3)33)6-8-16-17(28)12-20-24(25(16)31)18(29)13-19(36-20)15-10-21(34-4)26(32)22(11-15)35-5/h6,10-12,19,23,28,30-33H,7-9,13H2,1-5H3/b14-6+ 502.22 122178785 CHEMBL3581350 BXGC0045560 n.a C28H36O9 UTJACGGIQKDKBW-VIZOYTHASA-N COc1cc(cc(c1O)OC)C1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC(C(OC)(C)C)O)\C)O InChI=1S/C28H36O9/c1-15(8-10-24(31)28(2,3)36-6)7-9-17-18(29)13-21-25(26(17)32)19(30)14-20(37-21)16-11-22(34-4)27(33)23(12-16)35-5/h7,11-13,20,24,29,31-33H,8-10,14H2,1-6H3/b15-7+ 516.24 122178786 CHEMBL3581351 BXGC0045561 n.a C26H30O7 KGEXXFMIHPTSAT-YQFJPLGNSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CC(C(O1)(C)CCC=C(C)C)O InChI=1S/C26H30O7/c1-14(2)6-5-9-26(3)23(29)11-16-20(33-26)13-22-24(25(16)30)18(28)12-19(32-22)15-7-8-17(27)21(10-15)31-4/h6-8,10,13,19,23,27,29-30H,5,9,11-12H2,1-4H3/t19-,23?,26?/m0/s1 454.2 122178787 CHEMBL3581352 BXGC0045562 (2S)-2alpha-(3,5-Dihydroxyphenyl)-5-hydroxy-8-methyl-8-(4-methyl-3-pentenyl)-3,4-dihydro-2H,8H-benzo[1,2-b:5,4-b']dipyran-4-one C25H26O6 OMWKLHZQLGFNOZ-JINQPTGOSA-N CC(=CCCC1(C)C=Cc2c(O1)cc1c(c2O)C(=O)C[C@H](O1)c1cc(O)cc(c1)O)C InChI=1S/C25H26O6/c1-14(2)5-4-7-25(3)8-6-18-21(31-25)13-22-23(24(18)29)19(28)12-20(30-22)15-9-16(26)11-17(27)10-15/h5-6,8-11,13,20,26-27,29H,4,7,12H2,1-3H3/t20-,25?/m0/s1 422.17 122178788 CHEMBL3581353 BXGC0045563 n.a C27H34O8 IPSAJBVTBHIOPK-QFKXSIOCSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC(C(OC)(C)C)O)\C)O InChI=1S/C27H34O8/c1-15(7-11-24(31)27(2,3)34-5)6-9-17-19(29)13-23-25(26(17)32)20(30)14-21(35-23)16-8-10-18(28)22(12-16)33-4/h6,8,10,12-13,21,24,28-29,31-32H,7,9,11,14H2,1-5H3/b15-6+/t21-,24?/m0/s1 486.23 71682406 CHEMBL3581356 BXGC0045564 n.a C26H30O8 RCMQOODWNSIEOO-XWJACEEYSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC(C1(C)CCC(O1)C(=C)C)O)O InChI=1S/C26H30O8/c1-13(2)19-7-8-26(3,34-19)23(30)10-15-17(28)11-22-24(25(15)31)18(29)12-20(33-22)14-5-6-16(27)21(9-14)32-4/h5-6,9,11,19-20,23,27-28,30-31H,1,7-8,10,12H2,2-4H3/t19?,20-,23?,26?/m0/s1 470.19 122178789 CHEMBL3581357 BXGC0045565 n.a C25H28O6 WTGUNSGYPQJOLT-UHFFFAOYSA-N CC(=CCCC(C1Cc2c(O1)cc1c(c2O)C(=O)CC(O1)c1ccc(cc1)O)(O)C)C InChI=1S/C25H28O6/c1-14(2)5-4-10-25(3,29)22-11-17-20(31-22)13-21-23(24(17)28)18(27)12-19(30-21)15-6-8-16(26)9-7-15/h5-9,13,19,22,26,28-29H,4,10-12H2,1-3H3 424.19 122178790 CHEMBL3581359 BXGC0045566 n.a C32H28O6 PJPNKQNHGYEFTE-UHFFFAOYSA-N COc1ccc2c(c1)ccc1c2c(OC)cc(c1c1cc2CCc3c(c2cc1OC)c(OC)cc(c3)O)O InChI=1S/C32H28O6/c1-35-21-8-10-22-17(12-21)7-9-23-31(26(34)16-29(38-4)32(22)23)25-13-18-5-6-19-11-20(33)14-28(37-3)30(19)24(18)15-27(25)36-2/h7-16,33-34H,5-6H2,1-4H3 508.19 122178803 CHEMBL3581372 BXGC0045567 n.a C31H26O6 RTUIXFQVMUYSJQ-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCc1c2cc(c(c1)O)c1c(O)cc(c2c1ccc1c2ccc(c1)OC)OC InChI=1S/C31H26O6/c1-35-19-7-9-21-16(10-19)6-8-22-30(27(34)15-28(37-3)31(21)22)24-14-23-17(12-25(24)32)4-5-18-11-20(36-2)13-26(33)29(18)23/h6-15,32-34H,4-5H2,1-3H3 494.17 122178804 CHEMBL3581373 BXGC0045568 n.a C31H26O6 NCJFUMIYGKGKEA-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1cc2)OC)c1c(O)cc(c2c1CCc1c2ccc(c1)O)OC InChI=1S/C31H26O6/c1-35-19-7-11-21-17(13-19)5-9-23-29(21)27(37-3)15-25(34)31(23)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)33/h5-7,9-15,32-34H,4,8H2,1-3H3 494.17 122178805 CHEMBL3581374 BXGC0045569 n.a C31H26O6 SPYPVTXQKIVDMJ-UHFFFAOYSA-N COc1ccc2c(c1)ccc1c2c(OC)cc(c1c1c(O)ccc2c1CCc1c2c(OC)cc(c1)O)O InChI=1S/C31H26O6/c1-35-19-6-9-20-16(13-19)4-8-23-29(20)27(37-3)15-25(34)31(23)30-22-7-5-17-12-18(32)14-26(36-2)28(17)21(22)10-11-24(30)33/h4,6,8-15,32-34H,5,7H2,1-3H3 494.17 122178806 CHEMBL3581375 BXGC0045570 n.a C17H26O2 SWUDFTFZJZYYDY-WBOJAVRRSA-N C=C1CC[C@H](C1)C(=O)O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C17H26O2/c1-11-5-6-12(9-11)15(18)19-14-10-13-7-8-17(14,4)16(13,2)3/h12-14H,1,5-10H2,2-4H3/t12-,13-,14-,17+/m1/s1 262.19 BXGC0045571 ligstroside C25H32O12 GMQXOLRKJQWPNB-CLINQFSRSA-N OC[C@H]1O[C@@H](OC2OC=C(C(/C/2=C/C)CC(=O)OCCc2ccc(cc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16?,18-,20-,21+,22-,24?,25+/m1/s1 methyl (5Z)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 524.19 6442682 BXGC0045572 n.a C33H46O5 UMWJFTBXLSDEAV-CUEYUJEYSA-N CCC(C1=C(C=O)C[C@]2([C@H]1C(=O)[C@]1(CC=C(C)C)OC(=O)[C@@](C1=O)(C[C@@H]2CC=C(C)C)CC=C(C)C)C)C InChI=1S/C33H46O5/c1-10-23(8)26-24(19-34)17-31(9)25(12-11-20(2)3)18-32(15-13-21(4)5)29(36)33(38-30(32)37,16-14-22(6)7)28(35)27(26)31/h11,13-14,19,23,25,27H,10,12,15-18H2,1-9H3/t23?,25-,27+,31+,32+,33-/m0/s1 522.33 122178951 CHEMBL3581570 BXGC0045573 n.a C36H54O5 ZZLKTEYLJWEXBS-DPAIRFDSSA-N CCC(C(=O)[C@]12C3=C(CC=C(C)C)C(=O)[C@@](C1=O)(CC=C(C)C)C[C@@H]([C@@]2(C)CC[C@H](O3)C(O)(C)C)CC=C(C)C)C InChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1 566.4 122178952 50090185 CHEMBL3581572 BXGC0045574 Hyphenrone J C30H44O5 NCFPHBHTPSXYFH-DKGMKSHISA-N CC(=CCC1(CC=C(C)C)C(=O)C(=C(C(=C1O)[C@H]1C[C@H](CC[C@@]1(C)O)C(=C)C)O)C(=O)C(C)C)C InChI=1S/C30H44O5/c1-17(2)10-14-30(15-11-18(3)4)27(33)23(26(32)24(28(30)34)25(31)20(7)8)22-16-21(19(5)6)12-13-29(22,9)35/h10-11,20-22,32-33,35H,5,12-16H2,1-4,6-9H3/t21-,22+,29+/m0/s1 484.32 122178953 50090184 CHEMBL3581573 BXGC0045575 n.a C30H44O5 HQQVCLPKNAOYCV-HKLKAILGSA-N CC(=CCC1(CC=C(C)C)C(=C(C[C@H]2[C@@H](CC[C@@]2(C)O)C(=C)C)C(=C(C1=O)C(=O)C(C)C)O)O)C InChI=1S/C30H44O5/c1-17(2)10-14-30(15-11-18(3)4)27(33)22(26(32)24(28(30)34)25(31)20(7)8)16-23-21(19(5)6)12-13-29(23,9)35/h10-11,20-21,23,32-33,35H,5,12-16H2,1-4,6-9H3/t21-,23-,29+/m0/s1 484.32 14502640 CHEMBL3581574 BXGC0045576 n.a C38H48O4 FRWGISBSKMFIAA-AWZDDDOZSA-N CC(=CC[C@]12[C@@H](CC=C(C)C)[C@]3(C)[C@H](C[C@]4(C1=O)[C@]3([C@]1(C2=O)C(=O)c2ccccc2C([C@@H]1C4)(C)C)O)CC=C(C)C)C InChI=1S/C38H48O4/c1-22(2)14-16-25-20-35-21-29-33(7,8)27-13-11-10-12-26(27)30(39)37(29)32(41)36(31(35)40,19-18-24(5)6)28(17-15-23(3)4)34(25,9)38(35,37)42/h10-15,18,25,28-29,42H,16-17,19-21H2,1-9H3/t25-,28-,29-,34-,35-,36-,37-,38+/m0/s1 568.36 122178954 CHEMBL3581575 BXGC0045577 n.a C33H42O5 XSDRHNKEHDLYOV-WBUGVDGJSA-N CC(=CC[C@]12C[C@@H]3[C@H]4C(C1=O)(C[C@@H](C([C@@H]4O)(C)C)C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C InChI=1S/C33H42O5/c1-18(2)14-15-31-16-22-23-25(35)29(5,6)21(19(3)4)17-32(23,26(31)36)28(38)33(27(31)37,30(22,7)8)24(34)20-12-10-9-11-13-20/h9-14,19,21-23,25,35H,15-17H2,1-8H3/t21-,22-,23-,25-,31+,32?,33+/m1/s1 518.3 122178955 CHEMBL3581576 BXGC0045578 JBSUVXVGZSMGDJ-UQFIVECLSA-N C41H60O4 JBSUVXVGZSMGDJ-UQFIVECLSA-N COc1cc(/C=C\C(=O)O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](CCC(=C)C(C)C)C)C)ccc1O InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13-/t28-,30-,33+,34+, 616.45 10793902 BXGC0045579 n.a C38H50O5 DEQAWTTZWHYRGD-PMTQRNBPSA-N C/C(=C\C[C@]12C[C@@H]3[C@H]4C(C1=O)(C[C@@H](C([C@@H]4O)(C)C)C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)/CCC=C(C)C InChI=1S/C38H50O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,23,26-28,30,40H,13,15,19-21H2,1-9H3/b24-18+/t26-,27-,28-,30-,36+,37?,38+/m1/s1 586.37 122178956 CHEMBL3581577 BXGC0045580 n.a C33H42O6 BCOHDAGPVODANT-QNQRNDQUSA-N CC(=CC[C@]12C[C@@H]3[C@H]4C(C1=O)(C[C@@H](C([C@@H]4O)(C)C)C(O)(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C InChI=1S/C33H42O6/c1-18(2)14-15-31-16-20-22-24(35)28(3,4)21(30(7,8)39)17-32(22,25(31)36)27(38)33(26(31)37,29(20,5)6)23(34)19-12-10-9-11-13-19/h9-14,20-22,24,35,39H,15-17H2,1-8H3/t20-,21+,22-,24-,31+,32?,33+/m1/s1 534.3 122178957 CHEMBL3581578 BXGC0045581 n.a C39H52O6 VRQFNQKOVADTLH-NWOPUBSFSA-N CC(/C=C/CC/C(=C/C[C@@]12C[C@H]3C[C@H]4C([C@]2(O)OC4(C)C)(C(=O)[C@](C1=O)(C3(C)C)C(=O)c1ccccc1)/C=C/C(O)(C)C)/C)C InChI=1S/C39H52O6/c1-25(2)15-13-14-16-26(3)19-20-36-24-28-23-29-35(8,9)45-39(36,44)37(29,22-21-33(4,5)43)32(42)38(31(36)41,34(28,6)7)30(40)27-17-11-10-12-18-27/h10-13,15,17-19,21-22,25,28-29,43-44H,14,16,20,23-24H2,1-9H3/b15-13+,22-21+,26-19+/t28-,29-,36- 616.38 122178958 CHEMBL3581579 BXGC0045582 n.a C36H46O4 QFDCMSGQKRHGOR-XVUQMAPESA-N C/C(=C\C[C@]12C[C@H]3C[C@H]4[C@@](C1=O)(CCC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)/CC/C=C/C(C)C InChI=1S/C36H46O4/c1-23(2)13-11-12-14-24(3)17-18-34-22-26-21-27-32(4,5)19-20-35(27,29(34)38)31(40)36(30(34)39,33(26,6)7)28(37)25-15-9-8-10-16-25/h8-11,13,15-17,23,26-27H,12,14,18-22H2,1-7H3/b13-11+,24-17+/t26-,27-,34+,35-,36+/m1/s1 542.34 122178959 50090182 CHEMBL3581580 BXGC0045583 adhyperforin C36H54O4 MGKCAFQXBAFOSW-ACJQSPJVSA-N CCC(C(=O)[C@]12C(=O)C(=C([C@@](C1=O)(CC=C(C)C)C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)O)CC=C(C)C)C InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1 550.4 44427225 CHEMBL3581583 BXGC0045584 n.a C36H54O5 GFZOJCUWHCAKMY-CEMVVXTDSA-N CCC(C(=O)[C@@]12C(=O)[C@@]3(OC2(O)[C@@](C3=O)(C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)C InChI=1S/C36H54O5/c1-12-27(10)29(37)35-31(39)34(21-18-26(8)9)30(38)33(20-17-25(6)7,36(35,40)41-34)22-28(16-15-24(4)5)32(35,11)19-13-14-23(2)3/h14-15,17-18,27-28,40H,12-13,16,19-22H2,1-11H3/t27?,28-,32+,33+,34+,35+,36?/m0/s1 566.4 122178960 CHEMBL3581584 BXGC0045585 n.a C36H54O5 QKPKQCWTPSIKTJ-KWPZVDDNSA-N CCC(C(=O)[C@@H]1C(=O)[C@]2(CC=C(C)C)OC(=O)[C@@](C2=O)(C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)C InChI=1S/C36H54O5/c1-12-27(10)30(37)29-31(38)36(21-18-26(8)9)32(39)35(33(40)41-36,20-17-25(6)7)22-28(16-15-24(4)5)34(29,11)19-13-14-23(2)3/h14-15,17-18,27-29H,12-13,16,19-22H2,1-11H3/t27?,28-,29+,34+,35+,36-/m0/s1 566.4 122178961 CHEMBL3581585 BXGC0045586 Furoadhyperforin C36H54O5 FBBDPYYKVMTRAB-IKJVFAJVSA-N CCC(C(=O)[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@H](O3)C(O)(C)C)C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)C InChI=1S/C36H54O5/c1-12-25(8)29(37)36-30(38)27(18-16-24(6)7)31-35(32(36)39,21-28(41-31)33(9,10)40)20-26(17-15-23(4)5)34(36,11)19-13-14-22(2)3/h14-16,25-26,28,40H,12-13,17-21H2,1-11H3/t25?,26-,28-,34+,35-,36-/m0/s1 566.4 16094885 CHEMBL3581589 BXGC0045587 n.a C31H46O5 LVXMXPFAKOESBU-HBGBDTIESA-N CCC(C(=O)C1=C(O)C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)[C@H]1C[C@H](CC[C@@]1(C)O)C(=C)C)C InChI=1S/C31H46O5/c1-10-21(8)26(32)25-27(33)24(23-17-22(20(6)7)13-14-30(23,9)36)28(34)31(29(25)35,15-11-18(2)3)16-12-19(4)5/h11-12,21-23,33-34,36H,6,10,13-17H2,1-5,7-9H3/t21?,22-,23+,30+/m0/s1 498.33 122178962 CHEMBL3581591 BXGC0045588 n.a C30H44O6 KQTPSADZOFBZMJ-QAYKPRTCSA-N CC(=CCC1(CC=C(C)C)C(=C(C(=O)C(C)C)C(=O)[C@]2(C1=O)C[C@H]1[C@H]([C@](C2)(C)O)CC[C@@]1(C)O)O)C InChI=1S/C30H44O6/c1-17(2)9-13-29(14-10-18(3)4)24(32)22(23(31)19(5)6)25(33)30(26(29)34)15-21-20(28(8,36)16-30)11-12-27(21,7)35/h9-10,19-21,32,35-36H,11-16H2,1-8H3/t20-,21+,27-,28-,30+/m1/s1 500.31 CHEMBL3581593 BXGC0045589 n.a C31H46O6 GSBKHIDNJGPPFQ-JKEFVMIESA-N CCC(C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)[C@@]2(C1=O)C[C@H]1[C@H]([C@](C2)(C)O)CC[C@@]1(C)O)C InChI=1S/C31H46O6/c1-9-20(6)24(32)23-25(33)30(14-10-18(2)3,15-11-19(4)5)27(35)31(26(23)34)16-22-21(29(8,37)17-31)12-13-28(22,7)36/h10-11,20-22,33,36-37H,9,12-17H2,1-8H3/t20?,21-,22+,28-,29-,31+/m1/s1 514.33 CHEMBL3581594 BXGC0045590 n.a C38H48O4 VMEJLYNTYLRLLY-MASYIOIESA-N C/C(=C\C[C@]12C[C@@H]3[C@@H]([C@@](C1=O)(CC=C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C=C(C)C)/CCC=C(C)C InChI=1S/C38H48O4/c1-24(2)14-13-15-27(7)19-20-36-23-30-29(22-26(5)6)37(32(36)40,21-18-25(3)4)34(42)38(33(36)41,35(30,8)9)31(39)28-16-11-10-12-17-28/h10-12,14,16-19,22,29-30H,13,15,20-21,23H2,1-9H3/b27-19+/t29-,30+,36-,37+,38-/m0/s1 568.36 122178964 CHEMBL3581595 BXGC0045591 n.a C33H42O6 MTLNMJHSFWGPPG-VQLZADIRSA-N CC(=CC[C@@]12C[C@H]3C[C@H]4C([C@]2(O)OC4(C)C)(C(=O)[C@](C1=O)(C3(C)C)C(=O)c1ccccc1)/C=C/C(O)(C)C)C InChI=1S/C33H42O6/c1-20(2)14-15-30-19-22-18-23-29(7,8)39-33(30,38)31(23,17-16-27(3,4)37)26(36)32(25(30)35,28(22,5)6)24(34)21-12-10-9-11-13-21/h9-14,16-17,22-23,37-38H,15,18-19H2,1-8H3/b17-16+/t22-,23-,30-,31?,32+,33-/m1/s1 534.3 122178965 CHEMBL3581596 BXGC0045592 n.a C33H40O5 QYXLYNMWDJFIPQ-KAFNCUNNSA-N CC(=CC[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)([C@H](C=C(C)C)OC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C InChI=1S/C33H40O5/c1-19(2)14-15-31-18-22-17-23-30(7,8)38-24(16-20(3)4)32(23,26(31)35)28(37)33(27(31)36,29(22,5)6)25(34)21-12-10-9-11-13-21/h9-14,16,22-24H,15,17-18H2,1-8H3/t22-,23+,24+,31+,32+,33+/m1/s1 516.29 122178966 CHEMBL3581597 BXGC0045593 n.a C39H50O5 NQIJROSKTOJIMN-KUNHJYBOSA-N C/C(=C\C[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)([C@H](C=C(C)C)OC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)/CC/C=C/C(C)C InChI=1S/C39H50O5/c1-24(2)15-13-14-16-26(5)19-20-37-23-28-22-29-36(8,9)44-30(21-25(3)4)38(29,32(37)41)34(43)39(33(37)42,35(28,6)7)31(40)27-17-11-10-12-18-27/h10-13,15,17-19,21,24,28-30H,14,16,20,22-23H2,1-9H3/b15-13+,26-19+/t28-,29+,30+,37+,38+,39+/m1/s1 598.37 122178967 CHEMBL3581598 BXGC0045594 n.a C33H42O4 HJCFBSALVVXTOF-HNLUCUKESA-N CC(=CC[C@]12C[C@H]3C[C@H]4[C@@](C1=O)(C[C@@H](C4(C)C)C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C InChI=1S/C33H42O4/c1-19(2)14-15-31-17-22-16-24-29(5,6)23(20(3)4)18-32(24,26(31)35)28(37)33(27(31)36,30(22,7)8)25(34)21-12-10-9-11-13-21/h9-14,20,22-24H,15-18H2,1-8H3/t22-,23-,24-,31+,32-,33+/m1/s1 502.31 122178968 CHEMBL3581599 BXGC0045595 n.a C33H42O4 HJCFBSALVVXTOF-ZKNTVTHESA-N CC(=CC[C@]12C[C@H]3C[C@H]4[C@@](C1=O)(C[C@H](C4(C)C)C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C InChI=1S/C33H42O4/c1-19(2)14-15-31-17-22-16-24-29(5,6)23(20(3)4)18-32(24,26(31)35)28(37)33(27(31)36,30(22,7)8)25(34)21-12-10-9-11-13-21/h9-14,20,22-24H,15-18H2,1-8H3/t22-,23+,24-,31+,32-,33+/m1/s1 502.31 122178969 CHEMBL3581600 BXGC0045596 n.a C33H42O5 CNBLYOSJTGEQDF-FWGDSQFXSA-N CC(=CC[C@]12C[C@H]3C[C@H]4[C@@](C1=O)(C[C@@H](C4(C)C)C(O)(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C InChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23+,31+,32-,33+/m1/s1 518.3 122178970 CHEMBL3581601 BXGC0045597 n.a C33H42O5 CNBLYOSJTGEQDF-JGIHDDLLSA-N CC(=CC[C@]12C[C@H]3C[C@H]4[C@@](C1=O)(C[C@H](C4(C)C)C(O)(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C InChI=1S/C33H42O5/c1-19(2)14-15-31-17-21-16-22-28(3,4)23(30(7,8)38)18-32(22,25(31)35)27(37)33(26(31)36,29(21,5)6)24(34)20-12-10-9-11-13-20/h9-14,21-23,38H,15-18H2,1-8H3/t21-,22-,23-,31+,32-,33+/m1/s1 518.3 122178971 CHEMBL3581602 BXGC0045598 Hypersampsone M C30H36O4 LKIFHVGNUAWISW-MNXVISAMSA-N CC(=CC[C@]12C[C@H]3C[C@H]4[C@@](C1=O)(CCC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C InChI=1S/C30H36O4/c1-18(2)12-13-28-17-20-16-21-26(3,4)14-15-29(21,23(28)32)25(34)30(24(28)33,27(20,5)6)22(31)19-10-8-7-9-11-19/h7-12,20-21H,13-17H2,1-6H3/t20-,21-,28+,29-,30+/m1/s1 460.26 102139162 CHEMBL3581603 BXGC0045599 n.a C30H36O4 LKIFHVGNUAWISW-BBPHQLBOSA-N CC(=CC[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)(CCC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C InChI=1S/C30H36O4/c1-18(2)12-13-28-17-20-16-21-26(3,4)14-15-29(21,23(28)32)25(34)30(24(28)33,27(20,5)6)22(31)19-10-8-7-9-11-19/h7-12,20-21H,13-17H2,1-6H3/t20-,21+,28+,29-,30+/m1/s1 460.26 122178972 CHEMBL3581604 BXGC0045600 n.a C36H46O4 QFDCMSGQKRHGOR-BDKVAFLDSA-N C/C(=C\C[C@]12C[C@H]3C[C@@H]4[C@@](C1=O)(CCC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)/CC/C=C/C(C)C InChI=1S/C36H46O4/c1-23(2)13-11-12-14-24(3)17-18-34-22-26-21-27-32(4,5)19-20-35(27,29(34)38)31(40)36(30(34)39,33(26,6)7)28(37)25-15-9-8-10-16-25/h8-11,13,15-17,23,26-27H,12,14,18-22H2,1-7H3/b13-11+,24-17+/t26-,27+,34+,35-,36+/m1/s1 542.34 122178973 CHEMBL3581605 BXGC0045601 (1r,3r,4r,5s,7r)-8-hydroxy-3-isobutyryl-4-methyl-1,5,7-tris(3-methyl-2-buten-1-yl)-4-(4-methyl-3-penten-1-yl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione C35H52O5 IFUPNXPBDBNEAO-SVROTJEJSA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C3([C@]1(C(=O)C(C)C)C(=O)[C@](O3)(C2=O)CC=C(C)C)O)CC=C(C)C)C InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3/t27-,31+,32+,33+,34+,35?/m0/s1 552.38 44427232 CHEMBL3581606 BXGC0045602 Chaenomiside A C27H36O11 DAPCPLQFHONFRT-NKMYOPCVSA-N OCCCc1cc2[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H](Oc2c(c1)OC)c1cc(OC)c(c(c1)OC)O InChI=1S/C27H36O11/c1-13-21(29)23(31)24(32)27(37-13)36-12-17-16-8-14(6-5-7-28)9-20(35-4)26(16)38-25(17)15-10-18(33-2)22(30)19(11-15)34-3/h8-11,13,17,21,23-25,27-32H,5-7,12H2,1-4H3/t13-,17-,21-,23+,24+,25+,27+/m0/s1 536.23 122179010 CHEMBL3581695 BXGC0045603 Chaenomiside B C27H36O11 DAPCPLQFHONFRT-LTSUAKQISA-N OCCCc1cc2[C@@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@@H](Oc2c(c1)OC)c1cc(OC)c(c(c1)OC)O InChI=1S/C27H36O11/c1-13-21(29)23(31)24(32)27(37-13)36-12-17-16-8-14(6-5-7-28)9-20(35-4)26(16)38-25(17)15-10-18(33-2)22(30)19(11-15)34-3/h8-11,13,17,21,23-25,27-32H,5-7,12H2,1-4H3/t13-,17+,21-,23+,24+,25-,27+/m0/s1 536.23 122179011 CHEMBL3581696 BXGC0045604 Chaenomiside C C26H34O10 RLJNIUWDLJTFJV-DZUWHBGLSA-N COc1cc(ccc1O)[C@@H]1OC[C@H]([C@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C26H34O10/c1-13-22(29)23(30)24(31)26(36-13)35-12-17-16(8-14-4-6-18(27)20(9-14)32-2)11-34-25(17)15-5-7-19(28)21(10-15)33-3/h4-7,9-10,13,16-17,22-31H,8,11-12H2,1-3H3/t13-,16+,17+,22-,23+,24+,25-,26+/m0/s1 506.22 122179012 CHEMBL3581697 BXGC0045605 n.a C28H38O12 NLPORPFCUJMKCV-JIZAGESFSA-N COc1cc(cc(c1O)OC)[C@@H]1OC[C@H]([C@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C28H38O12/c1-13-22(29)25(32)26(33)28(40-13)39-12-17-16(6-14-7-18(34-2)23(30)19(8-14)35-3)11-38-27(17)15-9-20(36-4)24(31)21(10-15)37-5/h7-10,13,16-17,22,25-33H,6,11-12H2,1-5H3/t13-,16+,17+,22-,25+,26+,27-,28+/m0/s1 566.24 122179013 CHEMBL3581698 BXGC0045606 n.a C28H38O12 NLPORPFCUJMKCV-FXCRCATJSA-N COc1cc(cc(c1O)OC)[C@@H]1OC[C@@H]([C@@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C28H38O12/c1-13-22(29)25(32)26(33)28(40-13)39-12-17-16(6-14-7-18(34-2)23(30)19(8-14)35-3)11-38-27(17)15-9-20(36-4)24(31)21(10-15)37-5/h7-10,13,16-17,22,25-33H,6,11-12H2,1-5H3/t13-,16-,17-,22-,25+,26+,27-,28+/m0/s1 566.24 122179014 CHEMBL3581699 BXGC0045607 Chaenomiside F C28H40O12 MGUZEJUQIKUKHQ-NPUIBITLSA-N OC[C@H]([C@H](Cc1cc(OC)c(c(c1)OC)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C28H40O12/c1-14-23(30)26(33)27(34)28(40-14)39-13-18(7-16-10-21(37-4)25(32)22(11-16)38-5)17(12-29)6-15-8-19(35-2)24(31)20(9-15)36-3/h8-11,14,17-18,23,26-34H,6-7,12-13H2,1-5H3/t14-,17+,18+,23-,26+,27+,28+/m0/s1 568.25 122179015 CHEMBL3581700 BXGC0045608 n.a C48H82O21 JWUIALRFPUOOAH-SIDAWKLTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C/C=C/C(OO)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O21/c1-43(2,69-62)12-9-13-48(8,68-41-37(61)34(58)31(55)25(19-50)64-41)21-10-14-47(7)29(21)22(52)16-28-45(5)17-23(53)39(44(3,4)27(45)11-15-46(28,47)6)67-42-38(35(59)32(56)26(20-51)65-42)66-40-36(60)33(57)30(54)24(18-49)63-40/h9,12,21-42,49-6 994.53 122179018 CHEMBL3581706 BXGC0045609 Gypenoside GD4 C54H92O25 OQACYWGPSOYTRY-QPGJYUSKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C/C=C/C(OO)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO InChI=1S/C54H92O25/c1-22-32(59)36(63)40(67)45(72-22)71-21-28-35(62)38(65)42(69)47(75-28)78-54(9,14-10-13-49(2,3)79-70)23-11-15-53(8)31(23)24(57)17-30-51(6)18-25(58)44(50(4,5)29(51)12-16-52(30,53)7)77-48-43(39(66)34(61)27(20-56)74-48)76-46-41(68)37(64)33(6 1140.59 122179019 CHEMBL3581707 BXGC0045610 Gypenoside GD3 C42H72O16 OUZGLMQJFNSAPO-GXCPRVIISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)C[C@@H](O)[C@@H](C4(C)C)O)C)(C/C=C/C(OO)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O16/c1-37(2,58-53)12-9-13-42(8,57-36-33(51)31(49)29(47)24(56-36)19-54-35-32(50)30(48)28(46)23(18-43)55-35)20-10-14-41(7)27(20)21(44)16-26-39(5)17-22(45)34(52)38(3,4)25(39)11-15-40(26,41)6/h9,12,20-36,43-53H,10-11,13-19H2,1-8H3/b12-9+/t20-,2 832.48 122179020 CHEMBL3581708 BXGC0045611 Gypenoside GD2 C54H90O24 RKMLZLOLTFLUQX-OVZYVKQASA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC(=O)C(=C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[ InChI=1S/C54H90O24/c1-21(2)24(57)11-15-54(9,78-48-43(70)39(66)36(63)29(75-48)20-71-46-41(68)37(64)33(60)22(3)72-46)23-10-13-53(8)32(23)25(58)16-31-51(6)17-26(59)45(50(4,5)30(51)12-14-52(31,53)7)77-49-44(40(67)35(62)28(19-56)74-49)76-47-42(69)38(65)34(61)2 1122.58 122179021 CHEMBL3581709 BXGC0045612 Gypenoside GD1 C42H70O15 VHAOZWPEPOPZFA-SDTZFMSQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)C[C@@H](O)[C@@H](C4(C)C)O)C)(CCC(=O)C(=C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H70O15/c1-19(2)21(44)10-14-42(8,57-37-34(52)32(50)30(48)25(56-37)18-54-36-33(51)31(49)29(47)24(17-43)55-36)20-9-12-41(7)28(20)22(45)15-27-39(5)16-23(46)35(53)38(3,4)26(39)11-13-40(27,41)6/h20,22-37,43,45-53H,1,9-18H2,2-8H3/t20-,22+,23+,24+,25+ 814.47 122179022 CHEMBL3581710 BXGC0045613 Pentagalloylglucose C41H32O26 QJYNZEYHSMRWBK-CGKDMBANSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H [(2S,3R,4S,5S,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 940.12 446509 BXGC0045614 n.a C17H22O5 ZUUPMDVKQQZCLY-XNAAFGQUSA-N CC(=O)O[C@@H]1C=C(C)C2=CC[C@]([C@@H]2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)(C)O InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5,7,9,12-15,20H,6H2,1-4H3/t9-,12+,13+,14-,15-,17-/m0/s1 306.15 BXGC0045615 Lupa-20(30)-ene-1beta,3alpha,28-triol C30H50O3 YTPQEUBFYGPAJF-KXUQHDAPSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)[C@H](O)C[C@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-27(5)20(25(19)30)8-9-22-28(27,6)12-11-21-26(3,4)23(32)16-24(33)29(21,22)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29-,30+/m0/s1 458.38 122179222 CHEMBL3581950 BXGC0045616 11alpha,28-Dihydroxylupa-20(30)-ene-3-one C30H48O3 VZHVGVFBXPWUHU-LEUTYMTJSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1[C@@H](C2)O)(C)CCC(=O)C3(C)C)C(=C)C InChI=1S/C30H48O3/c1-18(2)19-8-13-30(17-31)15-14-28(6)20(24(19)30)16-21(32)25-27(5)11-10-23(33)26(3,4)22(27)9-12-29(25,28)7/h19-22,24-25,31-32H,1,8-17H2,2-7H3/t19-,20+,21+,22-,24+,25+,27-,28+,29+,30+/m0/s1 456.36 122179223 CHEMBL3581951 BXGC0045617 Tenuiphenone D C38H66O4 QNIDYLJFDHXBDR-SREVYHEPSA-N CCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCCCCC(=O)c1c(O)cc(cc1O)O InChI=1S/C38H66O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35(40)38-36(41)32-34(39)33-37(38)42/h6-7,32-33,39,41-42H,2-5,8-31H2,1H3/b7-6- (Z)-1-(2,4,6-trihydroxyphenyl)dotriacont-26-en-1-one 586.5 11671519 BXGC0045618 (6aR)-6abeta,7,10,10aalpha-Tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1,10alpha-diol C21H30O3 KQQMZTULVOWZJR-ZTNFWEORSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@@H](O)C(=CC1)C)(C)C InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h9,11-12,15,18,20,22-23H,5-8,10H2,1-4H3/t15-,18-,20+/m1/s1 330.22 102506267 CHEMBL3586106 BXGC0045619 (6aR)-6abeta,7,10,10aalpha-Tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1,10beta-diol C21H30O3 KQQMZTULVOWZJR-XFQXTVEOSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@H](O)C(=CC1)C)(C)C InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h9,11-12,15,18,20,22-23H,5-8,10H2,1-4H3/t15-,18-,20-/m1/s1 330.22 102506268 CHEMBL3586107 BXGC0045620 n.a C21H30O3 HDNJNVPZXVJOMB-ZTNFWEORSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@@H](O)C(=C)CC1)(C)C InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18-,20+/m1/s1 330.22 122180086 CHEMBL3586108 BXGC0045621 n.a C21H30O3 VSQGBNUBIDZRPJ-BWZSVYRMSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@@H]2O[C@@]2(CC1)C)(C)C InChI=1S/C21H30O3/c1-5-6-7-8-13-11-15(22)18-16(12-13)23-20(2,3)14-9-10-21(4)19(24-21)17(14)18/h11-12,14,17,19,22H,5-10H2,1-4H3/t14-,17-,19+,21-/m1/s1 330.22 122180087 CHEMBL3586109 BXGC0045622 n.a C24H32O6 VVGKJYWKBQPUEW-QZTJIDSGSA-N CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O)O)C=C(CC3)COC(=O)C InChI=1S/C24H32O6/c1-5-6-7-8-16-12-19-21(22(26)20(16)23(27)28)17-11-15(13-29-14(2)25)9-10-18(17)24(3,4)30-19/h11-12,17-18,26H,5-10,13H2,1-4H3,(H,27,28)/t17-,18-/m1/s1 416.22 122180088 50092343 CHEMBL3586110 BXGC0045623 Cannabiripsol C21H32O4 TZGCTXUTNDNTTE-DYZHCLJRSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@H](O)[C@@](CC1)(C)O)(C)C InChI=1S/C21H32O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,14,17,19,22-24H,5-10H2,1-4H3/t14-,17-,19+,21+/m1/s1 (6aR,9S,10S,10aR)-6,6,9-trimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-1,9,10-triol 348.23 192007 50092342 CHEMBL3586111 BXGC0045624 NERVONIN E C24H34O8 XUGXBAMURUKTLO-KIIHINSDSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1C(=O)[C@@H]3O)(C)C)O)[C@@H](C2=C)O InChI=1S/C24H34O8/c1-10-13-7-14(31-11(2)25)18-23(6)16(32-12(3)26)8-15(27)22(4,5)19(23)17(28)21(30)24(18,9-13)20(10)29/h13-16,18-21,27,29-30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,20-,21+,23+,24+/m1/s1 450.23 24862640 CHEMBL468574 BXGC0045625 (+)-Medicarpin C16H14O4 NSRJSISNDPOJOP-CZUORRHYSA-N COc1ccc2c(c1)O[C@H]1[C@@H]2COc2c1ccc(c2)O InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 (6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol 270.09 73067 CHEMBL413297 BXGC0045626 Comosusol C C16H22O2 JNPXKIOGCPMNPZ-UHFFFAOYSA-N C=CC(c1cc(O)c(cc1O)CC=C(C)C)(C)C InChI=1S/C16H22O2/c1-6-16(4,5)13-10-14(17)12(9-15(13)18)8-7-11(2)3/h6-7,9-10,17-18H,1,8H2,2-5H3 2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)benzene-1,4-diol 246.16 52952528 CHEMBL1773907 BXGC0045627 Macrophypene A C20H30O4 JZZSIOWKIVLGFM-ZNJDGQGJSA-N CC([C@]12CC[C@]3([C@@H]2O1)CC[C@@H]1[C@](C3=O)(C)CCC[C@@]1(C)C(=O)O)C InChI=1S/C20H30O4/c1-12(2)20-11-10-19(15(20)24-20)9-6-13-17(3,14(19)21)7-5-8-18(13,4)16(22)23/h12-13,15H,5-11H2,1-4H3,(H,22,23)/t13-,15+,17+,18-,19-,20+/m1/s1 334.21 122181505 CHEMBL3590330 BXGC0045628 n.a C20H30O5 NVIRVAAOVXZOTN-LUGRNRNJSA-N O[C@H]1C[C@@H]2[C@](C)(CCC[C@]2([C@]23C1=C[C@](CC2)(OO3)C(C)C)C)C(=O)O InChI=1S/C20H30O5/c1-12(2)19-8-9-20(25-24-19)13(11-19)14(21)10-15-17(3,16(22)23)6-5-7-18(15,20)4/h11-12,14-15,21H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19-,20+/m0/s1 350.21 122181509 CHEMBL3590334 BXGC0045629 n.a C22H34O4 PTVDSZPMJVQUCE-VRLLHIJOSA-N CC(=O)OC[C@]1(O)C[C@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C22H34O4/c1-14(23)26-13-22(25)12-21-10-7-16-19(2,3)18(24)8-9-20(16,4)17(21)6-5-15(22)11-21/h15-17,25H,5-13H2,1-4H3/t15-,16-,17+,20-,21-,22-/m1/s1 362.25 14707554 CHEMBL3590339 BXGC0045630 n.a C20H32O3 MPDUJZZNNBJFAB-ALCQSMKISA-N OC[C@]1(O)C[C@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19-,20-/m1/s1 320.24 12305869 CHEMBL3590340 BXGC0045631 (-)-12beta-Hydroxyoxysophocarpine C15H22N2O3 VHAFSTUPIKPISL-PVKKKEKWSA-N O[C@@H]1C=CC(=O)N2[C@H]1[C@H]1CCCN3(=O)[C@H]1[C@H](C2)CCC3 InChI=1S/C15H22N2O3/c18-12-5-6-13(19)16-9-10-3-1-7-17(20)8-2-4-11(14(12)16)15(10)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11+,12+,14-,15-,17?/m0/s1 278.16 122181685 CHEMBL3590536 BXGC0045632 Phenethyl 4-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside C19H28O10 YSMFIJDRMWRYKD-DXGCKQMKSA-N OC[C@H]1O[C@@H](OCCc2ccccc2)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O InChI=1S/C19H28O10/c20-8-12-15(29-18-16(24)19(25,9-21)10-27-18)13(22)14(23)17(28-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2/t12-,13-,14-,15-,16+,17-,18+,19-/m1/s1 (2R,3R,4R,5S,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxane-3,4-diol 416.17 44178762 50310447 CHEMBL1087813 BXGC0045633 Kadcoccinic acid A C30H44O6 OPHWLZKCIGFGFZ-YYPBCPHMSA-N OC(=O)C[C@]1(C)C2=C[C@@H]3[C@@]([C@@H]2CC[C@H]1C(C(=O)O)(C)C)(C)CC[C@@H](C3=C)[C@@H](CC/C=C(\C(=O)O)/C)C InChI=1S/C30H44O6/c1-17(9-8-10-18(2)26(33)34)20-13-14-29(6)21-11-12-24(28(4,5)27(35)36)30(7,16-25(31)32)23(21)15-22(29)19(20)3/h10,15,17,20-22,24H,3,8-9,11-14,16H2,1-2,4-7H3,(H,31,32)(H,33,34)(H,35,36)/b18-10-/t17-,20-,21-,22+,24+,29+,30-/m1/s1 500.31 122181856 CHEMBL3593370 BXGC0045634 n.a C30H44O6 ZFHFPJFDGITNFX-BMEWFBCLSA-N OC(=O)C[C@]1(C)C2=C(CC[C@H]1C(C(=O)O)(C)C)[C@]1([C@@H](C2)C(=C)[C@H](CC1)[C@@H](CC/C=C(\C(=O)O)/C)C)C InChI=1S/C30H44O6/c1-17(9-8-10-18(2)26(33)34)20-13-14-29(6)21-11-12-24(28(4,5)27(35)36)30(7,16-25(31)32)23(21)15-22(29)19(20)3/h10,17,20,22,24H,3,8-9,11-16H2,1-2,4-7H3,(H,31,32)(H,33,34)(H,35,36)/b18-10-/t17-,20-,22+,24+,29+,30-/m1/s1 500.31 122181857 CHEMBL3593371 BXGC0045635 n.a C30H44O4 ZMWGNOQGBYBGGS-HGIOFNIASA-N O=C1CC[C@]2([C@H](C(O1)(C)C)CC[C@@H]1C2=C[C@@H]2[C@@]1(C)CC[C@@H](C2=C)[C@@H](CC/C=C(\C(=O)O)/C)C)C InChI=1S/C30H44O4/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)34-26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,21-23,25H,3,8-9,11-16H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,22-,23+,25+,29+,30-/m1/s1 468.32 122181858 CHEMBL3593372 BXGC0045636 Kadcoccinic acid D C30H44O3 AUFPPALHCVZINS-WUBVYZGLSA-N OC(=O)/C(=C\CC[C@H](C1=C(C)[C@H]2[C@](CC1)(C)[C@H]1C(=C2)[C@@]2(C)CCC(=O)C([C@@H]2CC1)(C)C)C)/C InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,22-23,25H,8-9,11-16H2,1-7H3,(H,32,33)/b19-10-/t18-,22-,23+,25+,29+,30-/m1/s1 452.33 122181859 CHEMBL3593373 BXGC0045637 n.a C31H44O5 WTJIREHJYGENBE-LXXTYRMRSA-N O=CC1=C2C=C3[C@@]([C@@]2(CC[C@@H]1[C@@H](CC/C=C(\C(=O)O)/C)C)C)(OC)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C InChI=1S/C31H44O5/c1-19(9-8-10-20(2)27(34)35)21-11-15-30(6)23(22(21)18-32)17-25-29(5)14-13-26(33)28(3,4)24(29)12-16-31(25,30)36-7/h10,17-19,21,24H,8-9,11-16H2,1-7H3,(H,34,35)/b20-10-/t19-,21-,24+,29+,30-,31+/m1/s1 496.32 122181860 CHEMBL3593374 BXGC0045638 Kadcoccinic acid G C30H46O5 SCRHXYJKBNGZOH-HGIOFNIASA-N OC(=O)CC[C@]1(C)C2=C[C@@H]3[C@@]([C@@H]2CC[C@H]1C(O)(C)C)(C)CC[C@@H](C3=C)[C@@H](CC/C=C(\C(=O)O)/C)C InChI=1S/C30H46O5/c1-18(9-8-10-19(2)27(33)34)21-13-15-29(6)22-11-12-25(28(4,5)35)30(7,16-14-26(31)32)24(22)17-23(29)20(21)3/h10,17-18,21-23,25,35H,3,8-9,11-16H2,1-2,4-7H3,(H,31,32)(H,33,34)/b19-10-/t18-,21-,22-,23+,25+,29+,30-/m1/s1 486.33 122181861 CHEMBL3593375 BXGC0045639 15-Hdroxytaraxacin C15H14O4 GKSSCOBCDYINTF-CYBMUJFWSA-N OCC1=CC(=O)C2=C(C)C[C@@H]3C(=C(C)C(=O)O3)C=C12 InChI=1S/C15H14O4/c1-7-3-13-10(8(2)15(18)19-13)5-11-9(6-16)4-12(17)14(7)11/h4-5,13,16H,3,6H2,1-2H3/t13-/m1/s1 (3aR)-8-(hydroxymethyl)-1,5-dimethyl-3a,4-dihydroazuleno[6,5-b]furan-2,6-dione 258.09 54576216 BXGC0045640 n.a C31H48O5 CCNMBVWNRNOIJC-MGZGJEIFSA-N COC(=O)CC[C@]1(C)C2=C[C@@H]3[C@@]([C@@H]2CC[C@H]1C(O)(C)C)(C)CC[C@@H](C3=C)[C@@H](CC/C=C(\C(=O)O)/C)C InChI=1S/C31H48O5/c1-19(10-9-11-20(2)28(33)34)22-14-16-30(6)23-12-13-26(29(4,5)35)31(7,17-15-27(32)36-8)25(23)18-24(30)21(22)3/h11,18-19,22-24,26,35H,3,9-10,12-17H2,1-2,4-8H3,(H,33,34)/b20-11-/t19-,22-,23-,24+,26+,30+,31-/m1/s1 500.35 122181862 CHEMBL3593376 BXGC0045641 Kadcoccinic acid I C31H46O5 OMLMBVXIKUMQQI-CZVPGSGVSA-N CO[C@]12C=C3[C@H]([C@]2(C)CC[C@@H](C1=C)[C@@H](CC/C=C(\C(=O)O)/C)C)CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C InChI=1S/C31H46O5/c1-19(2)24-12-13-25-26(29(24,6)16-15-27(32)33)18-31(36-8)22(5)23(14-17-30(25,31)7)20(3)10-9-11-21(4)28(34)35/h11,18,20,23-25H,1,5,9-10,12-17H2,2-4,6-8H3,(H,32,33)(H,34,35)/b21-11-/t20-,23-,24+,25-,29+,30+,31-/m1/s1 498.33 122181863 CHEMBL3593377 BXGC0045642 Notoginsenoside SP1 C42H72O15 BOYRLURVQPANQM-TWWZRGEXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](/C=C/[C@@H](C(O)(C)C)O)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O15/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8,53)16-11-26(46)38(3,4)52)39(24,5)13-12-27(37)56-36-34(32(50)30(48)23(19-44)55-36)57-35-33(51)31(49)29(47)22(18-43)54-35/h11,16,20-36,43-53H,9-10,12-15,17-19H2,1-8H3/b16-11+/t2 816.49 122182118 CHEMBL3593732 BXGC0045643 n.a C42H72O15 BOYRLURVQPANQM-DZIWJJJRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](/C=C/[C@H](C(O)(C)C)O)(O)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O15/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8,53)16-11-26(46)38(3,4)52)39(24,5)13-12-27(37)56-36-34(32(50)30(48)23(19-44)55-36)57-35-33(51)31(49)29(47)22(18-43)54-35/h11,16,20-36,43-53H,9-10,12-15,17-19H2,1-8H3/b16-11+/t2 816.49 122182119 CHEMBL3593733 BXGC0045644 n.a C36H62O11 SFQVTNVBDMIAAA-WEPBDWSQSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/[C@H]([C@@H](C(O)(C)C)O)O)/C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O11/c1-17(13-20(39)30(44)33(4,5)45)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)46-31-28(43)27(42)26(41)22(16-37)47-31/h13,18-31,37-45H,9-12,14-16H2,1-8H3/b17-13+/t18-,19-,20-,21+,22-,23-,24+,25+,26-,27+,28- 670.43 122182120 CHEMBL3593734 BXGC0045645 n.a C36H62O11 SFQVTNVBDMIAAA-CBSUISPMSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C\[C@@H]([C@H](C(O)(C)C)O)O)/C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O11/c1-17(13-20(39)30(44)33(4,5)45)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)46-31-28(43)27(42)26(41)22(16-37)47-31/h13,18-31,37-45H,9-12,14-16H2,1-8H3/b17-13-/t18-,19-,20+,21+,22-,23-,24+,25+,26-,27+,28- 670.43 122182121 CHEMBL3593735 BXGC0045646 n.a C36H62O11 SFQVTNVBDMIAAA-UYTUTRSDSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C\[C@H]([C@@H](C(O)(C)C)O)O)/C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O11/c1-17(13-20(39)30(44)33(4,5)45)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)46-31-28(43)27(42)26(41)22(16-37)47-31/h13,18-31,37-45H,9-12,14-16H2,1-8H3/b17-13-/t18-,19-,20-,21+,22-,23-,24+,25+,26-,27+,28- 670.43 122182122 CHEMBL3593736 BXGC0045647 n.a C37H62O10 UWWGFPDRXDYTKI-FSNJYKGBSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/[C@@H]([C@@H]2OC2(C)C)OC)/C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3/b18-14+/t19-,20-,21+,22+,23-,24-,25+,26+,27-,28+ 666.43 122182123 CHEMBL3593737 BXGC0045648 3-[3,8-Dihydroxy-2-Methyl-2-(4-Methylpent-3-Enyl)-3,4-Dihydrochromen-5-Yl]-1-(2,4-Dihydroxyphenyl)Propan-1-One C25H30O6 LKRGIWICIRPKIL-UHFFFAOYSA-N CC(=CCCC1(C)Oc2c(O)ccc(c2CC1O)CCC(=O)c1ccc(cc1O)O)C InChI=1S/C25H30O6/c1-15(2)5-4-12-25(3)23(30)14-19-16(7-11-21(28)24(19)31-25)6-10-20(27)18-9-8-17(26)13-22(18)29/h5,7-9,11,13,23,26,28-30H,4,6,10,12,14H2,1-3H3 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one 426.2 16681149 CHEMBL3593935 BXGC0045649 2,4-Dihydroxyphenyl 2-(3,7-dimethyl-7-hydroxy-2-octenyl)-3,4-dihydroxyphenethyl ketone C25H32O6 QCZYVJCMDOSNRL-OMCISZLKSA-N C/C(=C\Cc1c(CCC(=O)c2ccc(cc2O)O)ccc(c1O)O)/CCCC(O)(C)C InChI=1S/C25H32O6/c1-16(5-4-14-25(2,3)31)6-10-19-17(8-13-22(28)24(19)30)7-12-21(27)20-11-9-18(26)15-23(20)29/h6,8-9,11,13,15,26,28-31H,4-5,7,10,12,14H2,1-3H3/b16-6+ 428.22 102193942 CHEMBL3593936 BXGC0045650 2,4-Dihydroxyphenyl 2-(3,7-dimethyl-7-methoxy-2-octenyl)-3,4-dihydroxyphenethyl ketone C26H34O6 JHLPMSFZJFPKFH-REZTVBANSA-N COC(CCC/C(=C/Cc1c(CCC(=O)c2ccc(cc2O)O)ccc(c1O)O)/C)(C)C InChI=1S/C26H34O6/c1-17(6-5-15-26(2,3)32-4)7-11-20-18(9-14-23(29)25(20)31)8-13-22(28)21-12-10-19(27)16-24(21)30/h7,9-10,12,14,16,27,29-31H,5-6,8,11,13,15H2,1-4H3/b17-7+ 442.24 102193943 CHEMBL3593937 BXGC0045651 n.a C25H30O5 DHMXSWFQNUAYIP-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)c(O)ccc2CCC(=O)c1ccc(cc1O)O)C InChI=1S/C25H30O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11,15,26,28-29H,4,6,10,12-14H2,1-3H3 410.21 122182281 CHEMBL3593938 BXGC0045652 1-(2,4-Dihydroxyphenyl)-3-(4-hydroxy-8,8,10aalpha-trimethyl-5,6,7,8,8abeta,10a-hexahydro-9H-xanthene-1-yl)-1-propanone C25H30O5 VPGBLFFVUJEHRV-DHLKQENFSA-N Oc1ccc(c(c1)O)C(=O)CCc1ccc(c2c1C[C@H]1C(C)(C)CCC[C@@]1(O2)C)O InChI=1S/C25H30O5/c1-24(2)11-4-12-25(3)22(24)14-18-15(6-10-20(28)23(18)30-25)5-9-19(27)17-8-7-16(26)13-21(17)29/h6-8,10,13,22,26,28-29H,4-5,9,11-12,14H2,1-3H3/t22-,25-/m0/s1 410.21 102196525 CHEMBL3593939 BXGC0045653 n.a C25H32O6 XVCXFWODDIZFKK-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)CCc1ccc(c2c1CCC(O2)(C)CCCC(O)(C)C)O InChI=1S/C25H32O6/c1-24(2,30)12-4-13-25(3)14-11-18-16(6-10-21(28)23(18)31-25)5-9-20(27)19-8-7-17(26)15-22(19)29/h6-8,10,15,26,28-30H,4-5,9,11-14H2,1-3H3 428.22 122182282 CHEMBL3593940 BXGC0045654 5-hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-2,3-dihydro-4H-chromen-4-one C18H18O6 GMCVGMAGOGOINY-LLVKDONJSA-N COc1c(OC)cc(c2c1OC[C@H](C2=O)Cc1ccc(cc1)O)O InChI=1S/C18H18O6/c1-22-14-8-13(20)15-16(21)11(9-24-18(15)17(14)23-2)7-10-3-5-12(19)6-4-10/h3-6,8,11,19-20H,7,9H2,1-2H3/t11-/m1/s1 330.11 638293 CHEMBL3594084 BXGC0045655 n.a C17H16O6 QALFGMCBICJHPI-SNVBAGLBSA-N COc1cc(O)c2c(c1O)OC[C@H](C2=O)Cc1ccc(cc1)O InChI=1S/C17H16O6/c1-22-13-7-12(19)14-15(20)10(8-23-17(14)16(13)21)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3/t10-/m1/s1 316.09 14159174 CHEMBL3594085 BXGC0045656 n.a C18H18O7 BACVWAWURBESGE-SNVBAGLBSA-N COc1cc(O)c2c(c1OC)OC[C@H](C2=O)Cc1ccc(c(c1)O)O InChI=1S/C18H18O7/c1-23-14-7-13(21)15-16(22)10(8-25-18(15)17(14)24-2)5-9-3-4-11(19)12(20)6-9/h3-4,6-7,10,19-21H,5,8H2,1-2H3/t10-/m1/s1 346.11 122182391 CHEMBL3594086 BXGC0045657 5,7-Dihydroxy-3-(3'-Hydroxy-4'-Methoxybenzyl)-4-Chromanone C17H16O6 WIBOONWRYQFYQJ-SNVBAGLBSA-N COc1ccc(cc1O)C[C@@H]1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3/t10-/m1/s1 (3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one 316.09 638295 CHEMBL3594087 BXGC0045658 (3R)-3beta-(4-Hydroxybenzyl)-5,6-dihydroxy-7,8-dimethoxy-2,3-dihydrochromone C18H18O7 HRIAPYHJYXWANV-SNVBAGLBSA-N COc1c2OC[C@H](C(=O)c2c(c(c1OC)O)O)Cc1ccc(cc1)O InChI=1S/C18H18O7/c1-23-17-15(22)14(21)12-13(20)10(8-25-16(12)18(17)24-2)7-9-3-5-11(19)6-4-9/h3-6,10,19,21-22H,7-8H2,1-2H3/t10-/m1/s1 346.11 122182393 CHEMBL3594089 BXGC0045659 (3R)-3beta-(3-Hydroxy-4-methoxybenzyl)-5-hydroxy-7,8-dimethoxy-2,3-dihydrochromone C19H20O7 OFVGXENPZWDWKV-LLVKDONJSA-N COc1ccc(cc1O)C[C@@H]1COc2c(C1=O)c(O)cc(c2OC)OC InChI=1S/C19H20O7/c1-23-14-5-4-10(7-12(14)20)6-11-9-26-19-16(17(11)22)13(21)8-15(24-2)18(19)25-3/h4-5,7-8,11,20-21H,6,9H2,1-3H3/t11-/m1/s1 360.12 122182394 CHEMBL3594091 BXGC0045660 3-(4-Hydroxybenzylidene)-5-hydroxy-7,8-dimethoxy-2,3-dihydrochromone C18H16O6 VACRCZWQUJFEOO-YRNVUSSQSA-N COc1c(OC)cc(c2c1OC/C(=C\c1ccc(cc1)O)/C2=O)O InChI=1S/C18H16O6/c1-22-14-8-13(20)15-16(21)11(9-24-18(15)17(14)23-2)7-10-3-5-12(19)6-4-10/h3-8,19-20H,9H2,1-2H3/b11-7+ 328.09 122182395 CHEMBL3594092 BXGC0045661 (3E)-3-[(3,4-dihydroxyphenyl)methylene]-5-hydroxy-7,8-dimethoxy-chroman-4-one C18H16O7 TXCALKWMXKVGOY-BJMVGYQFSA-N COc1cc(O)c2c(c1OC)OC/C(=C\c1ccc(c(c1)O)O)/C2=O InChI=1S/C18H16O7/c1-23-14-7-13(21)15-16(22)10(8-25-18(15)17(14)24-2)5-9-3-4-11(19)12(20)6-9/h3-7,19-21H,8H2,1-2H3/b10-5+ 344.09 122182397 CHEMBL3594094 BXGC0045662 5-Hydroxy-7,8-dimethoxy-2,3-dihydrochromone C11H12O5 RKLOZIOELXTHBJ-UHFFFAOYSA-N COc1c(OC)cc(c2c1OCCC2=O)O InChI=1S/C11H12O5/c1-14-8-5-7(13)9-6(12)3-4-16-11(9)10(8)15-2/h5,13H,3-4H2,1-2H3 224.07 122182398 CHEMBL3594095 BXGC0045663 n.a C17H16O6 MYJSUEBYZUYQNB-KRWDZBQOSA-N COc1cc(O)c2c(c1)OC[C@@](C2=O)(O)Cc1ccc(cc1)O InChI=1S/C17H16O6/c1-22-12-6-13(19)15-14(7-12)23-9-17(21,16(15)20)8-10-2-4-11(18)5-3-10/h2-7,18-19,21H,8-9H2,1H3/t17-/m0/s1 316.09 122182399 CHEMBL3594096 BXGC0045664 n.a C12H14O3S PWKCZCDJWGKWSE-AEZGRPFRSA-N CS/C=C/C(=O)OC[C@@H](c1ccccc1)O InChI=1S/C12H14O3S/c1-16-8-7-12(14)15-9-11(13)10-5-3-2-4-6-10/h2-8,11,13H,9H2,1H3/b8-7+/t11-/m0/s1 238.07 122182401 CHEMBL3594098 BXGC0045665 n.a C20H28O3 PMONONMIPQPEHV-XGTKWIQSSA-N O[C@H]1OC(=O)C(=C1)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H28O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7-8,12,15-17,21H,1,5-6,9-11H2,2-4H3/b8-7+/t15-,16-,17-,20+/m0/s1 316.2 BXGC0045666 n.a C15H16O3 WQYDDKKOUFICFB-UVBAXCRRSA-N C=C1[C@H]2C[C@H]2[C@]2([C@H]1[C@H]1OC(=O)C(=C1C(=O)C2)C)C InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10(16)11-7(2)14(17)18-13(11)12(6)15/h8-9,12-13H,1,4-5H2,2-3H3/t8-,9-,12-,13+,15+/m1/s1 244.11 122182496 CHEMBL3594185 BXGC0045667 n.a C15H16O3 BMSHIMSHONQYAQ-WLGFQKAXSA-N C=C1[C@@H]2C[C@@H]2[C@@]2([C@@H]1[C@H](O)C1=C(C)C(=O)OC1=C2)C InChI=1S/C15H16O3/c1-6-8-4-9(8)15(3)5-10-11(13(16)12(6)15)7(2)14(17)18-10/h5,8-9,12-13,16H,1,4H2,2-3H3/t8-,9-,12-,13+,15+/m0/s1 244.11 122182497 CHEMBL3594186 BXGC0045668 n.a C14H20O4 FIJYMUJSBPMMPJ-XPXLGCRWSA-N COC(=O)CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@H]2C InChI=1S/C14H20O4/c1-8-6-12-11(9(2)14(16)18-12)5-4-10(8)7-13(15)17-3/h4,8-9,11-12H,5-7H2,1-3H3/t8-,9-,11+,12-/m0/s1 252.14 122182498 CHEMBL3594187 BXGC0045669 Norxanthantolide B C11H14O3 MOWVWDROAUDHNC-WHQQTDPMSA-N C[C@H]1C[C@@H]2OC(=O)[C@@H]([C@H]2C=CC1=O)C InChI=1S/C11H14O3/c1-6-5-10-8(3-4-9(6)12)7(2)11(13)14-10/h3-4,6-8,10H,5H2,1-2H3/t6-,7+,8+,10-/m0/s1 194.09 122182499 CHEMBL3594188 BXGC0045670 n.a C12H16O4 APKHNFGELYOESS-MFDQJXRNSA-N O=C1O[C@@H]2[C@@H]([C@@H]1C)CC=C([C@H](C2)C)C(=O)O InChI=1S/C12H16O4/c1-6-5-10-9(7(2)12(15)16-10)4-3-8(6)11(13)14/h3,6-7,9-10H,4-5H2,1-2H3,(H,13,14)/t6-,7-,9+,10-/m0/s1 224.1 122182500 CHEMBL3594189 BXGC0045671 n.a C12H16O4 APKHNFGELYOESS-WDQPUEAGSA-N O=C1O[C@@H]2[C@@H]([C@H]1C)CC=C([C@H](C2)C)C(=O)O InChI=1S/C12H16O4/c1-6-5-10-9(7(2)12(15)16-10)4-3-8(6)11(13)14/h3,6-7,9-10H,4-5H2,1-2H3,(H,13,14)/t6-,7+,9+,10-/m0/s1 224.1 122182501 CHEMBL3594190 BXGC0045672 n.a C12H16O3 AACLWACKHXOGDA-URPMGSGRSA-N O=CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C InChI=1S/C12H16O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-8,10-11H,4-5H2,1-2H3/t7-,8+,10+,11-/m0/s1 208.11 122182502 CHEMBL3594191 BXGC0045673 Norxanthantolide F C12H14O3 BUGXCAHSFQQFOX-XROYCOCOSA-N O=CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C InChI=1S/C12H14O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-7,10-11H,2,4-5H2,1H3/t7-,10+,11-/m0/s1 206.09 122182503 CHEMBL3594192 BXGC0045674 (-)-7'-Dehydrosismbrifolin C20H22O8 MRPSCUONCYIKEY-ZUEVXXBESA-N OC[C@@H](C(=O)c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O)O InChI=1S/C20H22O8/c1-26-16-6-10(3-4-14(16)23)19-13(8-21)12-5-11(18(25)15(24)9-22)7-17(27-2)20(12)28-19/h3-7,13,15,19,21-24H,8-9H2,1-2H3/t13-,15-,19+/m0/s1 390.13 122182504 CHEMBL3594193 BXGC0045675 n.a C20H22O8 MRPSCUONCYIKEY-MUKKUYKPSA-N OC[C@H](C(=O)c1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O)O InChI=1S/C20H22O8/c1-26-16-6-10(3-4-14(16)23)19-13(8-21)12-5-11(18(25)15(24)9-22)7-17(27-2)20(12)28-19/h3-7,13,15,19,21-24H,8-9H2,1-2H3/t13-,15-,19+/m1/s1 390.13 122182505 CHEMBL3594194 BXGC0045676 n.a C26H34O6 KMZMDRKKQBTDEX-UHFFFAOYSA-N COC(CCCC1(C)CCc2c(O1)c(O)ccc2CCC(=O)c1ccc(cc1O)O)(C)C InChI=1S/C26H34O6/c1-25(2,31-4)13-5-14-26(3)15-12-19-17(7-11-22(29)24(19)32-26)6-10-21(28)20-9-8-18(27)16-23(20)30/h7-9,11,16,27,29-30H,5-6,10,12-15H2,1-4H3 442.24 122182534 CHEMBL3594223 BXGC0045677 n.a C25H32O7 NOYKABOIKMCYIR-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)CCc1ccc(c2c1CC(O)C(O2)(C)CCCC(O)(C)C)O InChI=1S/C25H32O7/c1-24(2,31)11-4-12-25(3)22(30)14-18-15(6-10-20(28)23(18)32-25)5-9-19(27)17-8-7-16(26)13-21(17)29/h6-8,10,13,22,26,28-31H,4-5,9,11-12,14H2,1-3H3 444.21 122182535 CHEMBL3594224 BXGC0045678 n.a C15H18O3 UXQSNQPHEOKTFP-MRGAMWLOSA-N CC(=O)/C=C/C1=C[C@H]2[C@H](CC[C@@H]1C)OC(=O)C2=C InChI=1S/C15H18O3/c1-9-4-7-14-13(11(3)15(17)18-14)8-12(9)6-5-10(2)16/h5-6,8-9,13-14H,3-4,7H2,1-2H3/b6-5+/t9-,13+,14-/m0/s1 246.13 122182540 CHEMBL3594240 BXGC0045679 n.a C15H24O3 GVKRUTFARUBHKM-IARCLGRTSA-N CC(CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2C)O InChI=1S/C15H24O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-11,13-14,16H,4-5,7-8H2,1-3H3/t9-,10?,11+,13+,14+/m0/s1 252.17 122182541 CHEMBL3594241 BXGC0045680 11beta,13-Dihydroxanthatin (10) C15H20O3 OJOBWKNNIJPJRN-ICBUKYEUSA-N CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,11,13-14H,7-8H2,1-3H3/b5-4+/t9-,11+,13+,14-/m0/s1 248.14 122182542 233127 CHEMBL3594242 BXGC0045681 SR-01000500270 C20H26O6 WWCXWQKUYMDYSQ-UHFFFAOYSA-N OCCCc1cc(OC)c(c(c1)c1cc(CCCO)cc(c1O)OC)O InChI=1S/C20H26O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h9-12,21-24H,3-8H2,1-2H3 362.17 40481541 CHEMBL3594248 BXGC0045682 Threo-Guaiacylglycerol-8'-Vanillic Acid Ether C18H20O8 UDFDXTXZIMXARD-UHFFFAOYSA-N OCC(C(c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C(=O)O InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23) 4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoic acid 364.12 13607390 CHEMBL3594249 BXGC0045683 huperzine A C15H18N2O ZRJBHWIHUMBLCN-YQEJDHNASA-N C/C=C/1\[C@H]2C=C(C[C@]1(N)c1c(C2)nc(cc1)O)C InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1 242.14 854026 DB04864 HUP 50199522 CHEMBL395280 BXGC0045684 n.a C43H72O14 ZOHMNPZMSAKKAA-BEVNTBLTSA-N CO[C@H]([C@@H]1OC1(C)C)/C=C(/[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)\C InChI=1S/C43H72O14/c1-20(16-23(52-9)36-40(4,5)57-36)21-10-14-43(8)29(21)22(46)17-27-41(6)13-12-28(39(2,3)26(41)11-15-42(27,43)7)55-38-35(33(50)31(48)25(19-45)54-38)56-37-34(51)32(49)30(47)24(18-44)53-37/h16,21-38,44-51H,10-15,17-19H2,1-9H3/b20-16+/t21-,22 812.49 122182597 CHEMBL3594351 BXGC0045685 (20R)-3beta-[2-O-(6-O-Acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]dammarane-24-ene-12beta,20-diol C44H74O14 TUMCLUKPDAUYFA-GUHGQFERSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C44H74O14/c1-22(2)11-10-15-44(9,53)24-12-17-43(8)31(24)25(47)19-29-41(6)16-14-30(40(4,5)28(41)13-18-42(29,43)7)57-39-37(35(51)32(48)26(20-45)55-39)58-38-36(52)34(50)33(49)27(56-38)21-54-23(3)46/h11,24-39,45,47-53H,10,12-21H2,1-9H3/t24-,25+,26+,27 826.51 101253540 CHEMBL3594356 BXGC0045686 n.a C36H62O9 NAZVBLNKFABUDF-WKTDWBCKSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2C(=C)CCCC(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h20-31,37-43H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,34-,35-,36-/m1/s1 638.44 122182599 CHEMBL3594358 BXGC0045687 n.a C30H26O14 GDUKDXCFCUGUSD-MCXDURLZSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O InChI=1S/C30H26O14/c31-12-22-25(38)27(40)29(43-23(37)8-3-13-1-5-15(32)6-2-13)30(42-22)44-28-19(36)11-21-24(26(28)39)18(35)10-20(41-21)14-4-7-16(33)17(34)9-14/h1-11,22,25,27,29-34,36,38-40H,12H2/b8-3+/t22-,25-,27+,29-,30+/m1/s1 610.13 122183632 CHEMBL3597469 BXGC0045688 n.a C30H26O13 ACHIQCZROFTJIU-DBIPPQOESA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O InChI=1S/C30H26O13/c31-13-22-25(37)27(39)29(42-23(36)10-3-14-1-6-16(32)7-2-14)30(41-22)43-28-19(35)12-21-24(26(28)38)18(34)11-20(40-21)15-4-8-17(33)9-5-15/h1-12,22,25,27,29-33,35,37-39H,13H2/b10-3+/t22-,25-,27+,29-,30+/m1/s1 594.14 122183633 CHEMBL3597470 BXGC0045689 n.a C31H28O13 RFBRMMMSAPRGDM-TUYFOBMESA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C31H28O13/c1-40-23-10-15(2-8-19(23)33)3-9-26(36)41-14-25-28(37)29(38)30(39)31(44-25)42-18-11-20(34)27-21(35)13-22(43-24(27)12-18)16-4-6-17(32)7-5-16/h2-13,25,28-34,37-39H,14H2,1H3/b9-3+/t25-,28-,29+,30-,31-/m1/s1 608.15 122183634 CHEMBL3597471 BXGC0045690 n.a C30H26O11 XOLPIGVCJFIOOY-PWTWCKKXSA-N O=C(/C=C\c1ccccc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H26O11/c31-18-9-7-17(8-10-18)22-14-21(33)26-20(32)12-19(13-23(26)40-22)39-30-29(37)28(36)27(35)24(41-30)15-38-25(34)11-6-16-4-2-1-3-5-16/h1-14,24,27-32,35-37H,15H2/b11-6-/t24-,27-,28+,29-,30-/m1/s1 562.15 122183635 CHEMBL3597475 BXGC0045691 geleganidine A C22H26N2O5 CVZRLVRONXDZMM-JNIIIHBOSA-N CON1c2cc(OC)ccc2[C@@]2(C1=O)C[C@@H]1N(C=O)C/C(=C\C)/[C@@H]3C[C@H]2OC[C@H]13 InChI=1S/C22H26N2O5/c1-4-13-10-23(12-25)19-9-22(20-8-15(13)16(19)11-29-20)17-6-5-14(27-2)7-18(17)24(28-3)21(22)26/h4-7,12,15-16,19-20H,8-11H2,1-3H3/b13-4+/t15-,16-,19-,20+,22-/m0/s1 398.18 122183789 CHEMBL3597660 BXGC0045692 n.a C40H44N4O6 KBADRMCVUDWFPW-TWLSCIBJSA-N C/C=C/1\CN2[C@@H]3[C@@H]4[C@H]1C[C@H]([C@](C2=O)(C3)c1ccc(cc1/N=N/c1cc(OC)ccc1[C@@]12C[C@@H]3N(C2=O)C/C(=C\C)/[C@@H]2C[C@H]1OC[C@H]32)OC)OC4 InChI=1S/C40H44N4O6/c1-5-21-17-43-33-15-39(37(43)45,35-13-25(21)27(33)19-49-35)29-9-7-23(47-3)11-31(29)41-42-32-12-24(48-4)8-10-30(32)40-16-34-28-20-50-36(40)14-26(28)22(6-2)18-44(34)38(40)46/h5-12,25-28,33-36H,13-20H2,1-4H3/b21-5+,22-6+,42-41+/t25-,26-,2 676.33 CHEMBL3597661 BXGC0045693 geleganidine C C42H48N4O8 MHMUTCCOVAFTNW-QAUNEFEESA-N C/C=C/1\CN(C(=O)N2C/C(=C\C)/[C@H]3[C@H]4[C@@H]2C[C@]2([C@@H](C3)OC4)C(=O)N(c3c2cccc3)OC)[C@@H]2[C@@H]3[C@H]1C[C@@H](OC3)[C@@]1(C2)C(=O)N(c2c1ccc(c2)OC)OC InChI=1S/C42H48N4O8/c1-6-23-19-43(34-17-41(36-15-26(23)28(34)21-53-36)30-10-8-9-11-32(30)45(51-4)38(41)47)40(49)44-20-24(7-2)27-16-37-42(18-35(44)29(27)22-54-37)31-13-12-25(50-3)14-33(31)46(52-5)39(42)48/h6-14,26-29,34-37H,15-22H2,1-5H3/b23-6+,24-7+/t26-, 736.35 122183791 CHEMBL3597662 BXGC0045694 (3Z,4R,4aS,7R,8S,9aS)-3-Ethylidene-8-(2-amino-4-methoxyphenyl)-1,2,3,4,4a,5,7,8,9,9a-decahydro-1,8alpha:4,7-dimethanooxepino[4,3-b]pyridine-10-one C20H24N2O3 GJTBZLZKFLDAQJ-WSIGHSHASA-N C/C=C/1\CN2[C@@H]3[C@@H]4[C@H]1C[C@H]([C@](C2=O)(C3)c1ccc(cc1N)OC)OC4 InChI=1S/C20H24N2O3/c1-3-11-9-22-17-8-20(19(22)23,18-7-13(11)14(17)10-25-18)15-5-4-12(24-2)6-16(15)21/h3-6,13-14,17-18H,7-10,21H2,1-2H3/b11-3+/t13-,14-,17-,18+,20-/m0/s1 340.18 122183792 CHEMBL3597663 BXGC0045695 11-Methoxy-19,20-didehydro-1,2-seco-2,4-cyclo-4(20)a-homogelsedine C21H26N2O4 TWUIIOHPTBVCEV-HLKYCOTLSA-N CONc1cc(OC)ccc1[C@@]12C[C@@H]3N(C2=O)C/C(=C\C)/[C@@H]2C[C@H]1OC[C@H]32 InChI=1S/C21H26N2O4/c1-4-12-10-23-18-9-21(20(23)24,19-8-14(12)15(18)11-27-19)16-6-5-13(25-2)7-17(16)22-26-3/h4-7,14-15,18-19,22H,8-11H2,1-3H3/b12-4+/t14-,15-,18-,19+,21-/m0/s1 370.19 102110697 CHEMBL3597664 BXGC0045696 n.a C39H40O10 MBBVSWDIGPICDG-CMDBODPZSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc(c1)O)c(O)c1c(c2CC(C(=C)C)CCC(O)(C)C)O[C@@H](CC1=O)c1ccc(cc1O)O InChI=1S/C39H40O10/c1-19(2)21(11-12-39(3,4)47)15-28-37-33(30(45)18-31(48-37)27-10-9-24(41)17-29(27)44)35(46)34-32(22-13-25(42)16-26(43)14-22)36(49-38(28)34)20-5-7-23(40)8-6-20/h5-10,13-14,16-17,21,31-32,36,40-44,46-47H,1,11-12,15,18H2,2-4H3/t21?,31-,32-,3 668.26 122184218 CHEMBL3600402 BXGC0045697 n.a C31H50O4 ZYVYVSDVVCCWKV-HRMKVQIDSA-N COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@@H]([C@@H](C3(C)C)O)O)C(=C)C InChI=1S/C31H50O4/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h19-25,32-33H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25-,28-,29+,30+,31-/m0/s1 486.37 BXGC0045698 n.a C39H40O10 HHSHAXHGYOQIQP-OZRRSSBWSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc(c1)O)c(O)c1c(c2CC2CCC(OC2(C)C)(C)C)O[C@@H](CC1=O)c1ccc(cc1O)O InChI=1S/C39H40O10/c1-38(2)12-11-21(39(3,4)49-38)15-27-36-32(29(45)18-30(47-36)26-10-9-23(41)17-28(26)44)34(46)33-31(20-13-24(42)16-25(43)14-20)35(48-37(27)33)19-5-7-22(40)8-6-19/h5-10,13-14,16-17,21,30-31,35,40-44,46H,11-12,15,18H2,1-4H3/t21?,30-,31-,35+ 668.26 122184219 CHEMBL3600403 BXGC0045699 n.a C29H21FO9 QINVJYDCNGLLNA-LOYIFYEOSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc(c1)O)c(O)c1c(c2F)O[C@H](CC1=O)c1ccc(cc1O)O InChI=1S/C29H21FO9/c30-25-28-23(20(36)11-21(38-28)18-6-5-15(32)10-19(18)35)26(37)24-22(13-7-16(33)9-17(34)8-13)27(39-29(24)25)12-1-3-14(31)4-2-12/h1-10,21-22,27,31-35,37H,11H2/t21-,22-,27+/m1/s1 532.12 122184220 CHEMBL3600404 BXGC0045700 Alopecurone B C39H38O9 UVQKYQGWGMUDAI-PFVCLYDRSA-N CC(=CCC(C(=C)C)Cc1c2O[C@@H](CC(=O)c2c(c2c1O[C@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)O)c1ccc(cc1O)O)C InChI=1S/C39H38O9/c1-19(2)5-6-22(20(3)4)15-29-38-34(31(45)18-32(47-38)28-12-11-25(41)17-30(28)44)36(46)35-33(23-13-26(42)16-27(43)14-23)37(48-39(29)35)21-7-9-24(40)10-8-21/h5,7-14,16-17,22,32-33,37,40-44,46H,3,6,15,18H2,1-2,4H3/t22?,32-,33-,37-/m0/s1 (2R,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one 650.25 10394489 CHEMBL3600405 BXGC0045701 Alopecurone G C26H30O5 VRMRECOMNBQHJO-HHPDBAQJSA-N COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(CC(C(=C)C)CC=C(C)C)c(cc2)O InChI=1S/C26H30O5/c1-15(2)6-7-17(16(3)4)12-21-22(28)11-10-19-23(29)14-25(31-26(19)21)20-9-8-18(27)13-24(20)30-5/h6,8-11,13,17,25,27-28H,3,7,12,14H2,1-2,4-5H3/t17?,25-/m0/s1 422.21 101915839 CHEMBL3600408 BXGC0045702 5,4'-Di-O-Methylsophoraflavanone G C27H32O6 WGYZIUPQEBQQND-UCSBTNPJSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)OC)CC(C(=C)C)CC=C(C)C InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-22(29)13-25(32-6)26-23(30)14-24(33-27(20)26)19-10-9-18(31-5)12-21(19)28/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17?,24-/m0/s1 (2S)-7-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 452.22 68103253 CHEMBL3600409 BXGC0045703 Lehmannin C25H28O5 JUKXEUCJMRWMTL-ODOSRFNGSA-N CC(=CCC(C(=C)C)Cc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1O)O)C InChI=1S/C25H28O5/c1-14(2)5-6-16(15(3)4)11-20-21(27)10-9-19-23(29)13-24(30-25(19)20)18-8-7-17(26)12-22(18)28/h5,7-10,12,16,24,26-28H,3,6,11,13H2,1-2,4H3/t16?,24-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 408.19 13831864 CHEMBL3600410 BXGC0045704 n.a C25H28O6 CYGYKDZFDJECKM-YNNZGITBSA-N CC(=CCC1Cc2c(OC1(C)C)cc(c1c2O[C@@H](CC1=O)c1ccc(cc1O)O)O)C InChI=1S/C25H28O6/c1-13(2)5-6-14-9-17-22(31-25(14,3)4)12-20(29)23-19(28)11-21(30-24(17)23)16-8-7-15(26)10-18(16)27/h5,7-8,10,12,14,21,26-27,29H,6,9,11H2,1-4H3/t14?,21-/m0/s1 424.19 122184221 CHEMBL3600411 BXGC0045705 Ammothamnidin C25H28O5 BGZLDYWPLZVXDX-DHZHZOJOSA-N CC(=CCC(C(=C)C)Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C InChI=1S/C25H28O5/c1-15(2)5-6-18(16(3)4)13-21-23(28)12-10-20(25(21)30)22(27)11-8-17-7-9-19(26)14-24(17)29/h5,7-12,14,18,26,28-30H,3,6,13H2,1-2,4H3/b11-8+ (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 408.19 6247097 CHEMBL3600412 BXGC0045706 n.a C42H32O9 MKGFQHBCSSPJRH-SPPRLHLUSA-N Oc1ccc(cc1)[C@@H]1c2c3OC(C(c3c(cc2[C@@H]2[C@H]1c1cc(O)cc(c1[C@H]2c1ccc(cc1)O)O)O)c1cc(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-36-29(16-28(48)17-31(36)49)37-34(20-3-9-24(44)10-4-20)39-30(38(33)37)18-32(50)40-35(22-13-26(46)15-27(47)14-22)41(51-42(39)40)21-5-11-25(45)12-6-21/h1-18,33-35,37-38,41,43-50H/t33-,34+,35?,37+,38+,41?/m1/s1 680.2 122184223 CHEMBL3600414 BXGC0045707 3-[(2,2-Dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran)-6-yl]propenoic acid C14H14O4 AYTRFVUVSOOQBN-GQCTYLIASA-N OC(=O)/C=C/c1ccc2c(c1)C(=O)CC(O2)(C)C InChI=1S/C14H14O4/c1-14(2)8-11(15)10-7-9(4-6-13(16)17)3-5-12(10)18-14/h3-7H,8H2,1-2H3,(H,16,17)/b6-4+ 246.09 100951835 CHEMBL3600415 BXGC0045708 Voruscharin C31H43NO8S YLDBWOUPHZGCJG-IGACXKNBSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@]14NCCS1)C InChI=1S/C31H43NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h11,16-17,19-24,26,32,35-36H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+ 589.27 44387915 CHEMBL360322 BXGC0045709 Isovoacangine C22H28N2O3 FPUHKQMDWMVBRI-RUGRQLENSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)ccc(c2)OC InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1 368.21 44393473 CHEMBL360427 BXGC0045710 n.a C35H56O10 PQIGFWXBYVEORY-OFLVRPKNSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)C[C@H](O)[C@]2([C@@]1(C)[C@@H](O)C(=O)[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C InChI=1S/C35H56O10/c1-29(2)18-8-9-19-32(6)27(41)25(40)26(31(5)12-10-22(45-31)30(3,4)42)33(32,7)20(37)14-35(19)16-34(18,35)13-11-21(29)44-28-24(39)23(38)17(36)15-43-28/h17-24,26-28,36-39,41-42H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22-,23+,24-,26-,27+,28+,31+, 636.39 122187142 CHEMBL3608824 BXGC0045711 n.a C35H58O11 JXPDAPUZTZQHLG-AQKHHSKRSA-N OC[C@@]12[C@@H](O)C[C@@]34[C@H]([C@]2(C)[C@H]([C@@H]([C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)O)O)CC[C@@H]1[C@]4(C3)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H58O11/c1-29(2)18-7-8-19-32(6)27(42)25(41)26(31(5)11-9-22(46-31)30(3,4)43)35(32,16-36)20(38)13-34(19)15-33(18,34)12-10-21(29)45-28-24(40)23(39)17(37)14-44-28/h17-28,36-43H,7-16H2,1-6H3/t17-,18+,19+,20+,21+,22-,23+,24-,25-,26-,27+,28+,31+,32-,3 654.4 122187144 CHEMBL3608826 BXGC0045712 n.a C35H58O10 RXJRCRXMTRIYTO-KRESGZCJSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)C[C@@H](O)[C@]2([C@@]1(C)[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)O)C InChI=1S/C35H58O10/c1-29(2)18-8-9-19-32(6)27(41)25(40)26(31(5)12-10-22(45-31)30(3,4)42)33(32,7)20(37)14-35(19)16-34(18,35)13-11-21(29)44-28-24(39)23(38)17(36)15-43-28/h17-28,36-42H,8-16H2,1-7H3/t17-,18+,19+,20-,21+,22-,23+,24-,25-,26-,27+,28+,31+,32-,33-, 638.4 122187145 CHEMBL3608827 BXGC0045713 n.a C34H54O8 UVFJADXUWLERQA-LUWARDELSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@H]([C@@]2([C@]1(C)[C@@H]1CC[C@@H]3[C@@]4([C@@]1(C[C@H]2O)C4)CC[C@@H](C3(C)C)O)C)[C@]1(C)CC[C@@H](O1)C(O)(C)C InChI=1S/C34H54O8/c1-18(35)40-25-26(30(7)14-13-24(42-30)29(5,6)39)32(9)23(38)16-34-17-33(34)15-12-22(37)28(3,4)20(33)10-11-21(34)31(32,8)27(25)41-19(2)36/h20-27,37-39H,10-17H2,1-9H3/t20-,21-,22-,23+,24+,25+,26+,27-,30-,31+,32+,33+,34-/m0/s1 590.38 122187146 CHEMBL3608828 BXGC0045714 n.a C35H58O10 RXJRCRXMTRIYTO-RVBKYYKPSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)C[C@H](O)[C@]2([C@@]1(C)[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)O)C InChI=1S/C35H58O10/c1-29(2)18-8-9-19-32(6)27(41)25(40)26(31(5)12-10-22(45-31)30(3,4)42)33(32,7)20(37)14-35(19)16-34(18,35)13-11-21(29)44-28-24(39)23(38)17(36)15-43-28/h17-28,36-42H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22-,23+,24-,25-,26-,27+,28+,31+,32-,33-, 638.4 122187148 CHEMBL3608831 BXGC0045715 n.a C19H30O9 PVZZOBJHAQCRIF-BUOSROCHSA-N OC[C@H]1O[C@@H](O[C@@]2(C)C[C@@H]3O[C@@]2(/C=C/C(=O)C)C([C@H]3O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)15(25)10(27-19)7-18(19,4)28-16-14(24)13(23)12(22)11(8-20)26-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11+,12+,13-,14+,15-,16-,18-,19-/m0/s1 402.19 122187149 CHEMBL3608832 BXGC0045716 n.a C24H38O13 BEZDWFCNONZRCV-LKCNFKDSSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@]2(C)C[C@@H]3O[C@@]2(/C=C/C(=O)C)C([C@H]3O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H38O13/c1-11(26)5-6-24-21(2,3)17(30)12(36-24)7-22(24,4)37-19-16(29)15(28)14(27)13(35-19)8-33-20-18(31)23(32,9-25)10-34-20/h5-6,12-20,25,27-32H,7-10H2,1-4H3/b6-5+/t12-,13+,14+,15-,16+,17-,18-,19-,20+,22-,23+,24-/m0/s1 534.23 122187150 CHEMBL3608833 BXGC0045717 n.a C19H30O8 UWVPTDQDFQAEIW-OIDWXNETSA-N OC[C@H]1O[C@@H](O[C@]2(C)C[C@H]3O[C@]2(/C=C/C(=O)C)C(C3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(26-19)8-18(19,4)27-16-15(24)14(23)13(22)12(9-20)25-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1 386.19 122187151 CHEMBL3608834 BXGC0045718 5-Hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:5,4-b']dipyran-4-one C14H12O4 MMGLCBWVIVENBV-UHFFFAOYSA-N O=c1ccoc2c1c(O)c1c(c2)OC(C=C1)(C)C InChI=1S/C14H12O4/c1-14(2)5-3-8-10(18-14)7-11-12(13(8)16)9(15)4-6-17-11/h3-7,16H,1-2H3 244.07 13545810 50115097 CHEMBL3609149 BXGC0045719 n.a C25H28O7 YRFONVUVHGLFMJ-OAQYLSRUSA-N Oc1cc2OC(C)(C)C=Cc2cc1[C@H]1CC(=O)c2c(O1)c(CCC(O)(C)C)c(cc2O)O InChI=1S/C25H28O7/c1-24(2,30)7-6-14-16(26)10-18(28)22-19(29)12-21(31-23(14)22)15-9-13-5-8-25(3,4)32-20(13)11-17(15)27/h5,8-11,21,26-28,30H,6-7,12H2,1-4H3/t21-/m1/s1 440.18 122187384 50114929 CHEMBL3609151 BXGC0045720 n.a C27H26O6 IXWIHCRZHCXORX-QHCPKHFHSA-N CC(=CCc1c(O)c(Cc2ccc(cc2)O)c(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C InChI=1S/C27H26O6/c1-15(2)3-12-20-25(31)21(13-16-4-8-18(28)9-5-16)26(32)24-22(30)14-23(33-27(20)24)17-6-10-19(29)11-7-17/h3-11,23,28-29,31-32H,12-14H2,1-2H3/t23-/m0/s1 446.17 122187385 50114928 CHEMBL3609152 BXGC0045721 n.a C20H24O7 IZKLETPXYKZIMI-HXPMCKFVSA-N COc1cc(ccc1O[C@H]([C@H](c1ccc(c(c1)OC)OC)O)C)C(=O)OC InChI=1S/C20H24O7/c1-12(19(21)13-6-8-15(23-2)17(10-13)24-3)27-16-9-7-14(20(22)26-5)11-18(16)25-4/h6-12,19,21H,1-5H3/t12-,19+/m0/s1 376.15 122187714 CHEMBL3609605 BXGC0045722 n.a C21H26O8 HTYWZGMBWIOGCN-HXPMCKFVSA-N COc1cc(ccc1O[C@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C)C(=O)OC InChI=1S/C21H26O8/c1-12(29-15-8-7-13(21(23)28-6)9-16(15)24-2)19(22)14-10-17(25-3)20(27-5)18(11-14)26-4/h7-12,19,22H,1-6H3/t12-,19+/m0/s1 406.16 122187715 CHEMBL3609606 BXGC0045723 (3abeta,6abeta)-1beta-(3,4,5-Trimethoxyphenyl)-4beta-(3,5-dimethoxyphenyl)tetrahydro-1H,4H-furo[3,4-c]furan C23H28O7 DTZKTJXOROSTPI-MOXQZVSFSA-N COc1cc(OC)cc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O7/c1-24-15-6-13(7-16(10-15)25-2)21-17-11-30-22(18(17)12-29-21)14-8-19(26-3)23(28-5)20(9-14)27-4/h6-10,17-18,21-22H,11-12H2,1-5H3/t17-,18-,21+,22+/m0/s1 416.18 122187717 CHEMBL3609608 BXGC0045724 (3aalpha,6aalpha)-1alpha-(3,4,5-Trimethoxyphenyl)-4alpha-(3,5-dimethoxyphenyl)tetrahydro-1H,4H-furo[3,4-c]furan C23H28O7 DTZKTJXOROSTPI-UBBRYJJRSA-N COc1cc(OC)cc(c1)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O7/c1-24-15-6-13(7-16(10-15)25-2)21-17-11-30-22(18(17)12-29-21)14-8-19(26-3)23(28-5)20(9-14)27-4/h6-10,17-18,21-22H,11-12H2,1-5H3/t17-,18-,21+,22+/m1/s1 416.18 122187718 CHEMBL3609609 BXGC0045725 ISOVOACRISTINE C22H28N2O4 XGWIRMWTCWJZPG-ZHBRIVESSA-N COC(=O)[C@@]12C[C@H]3CN([C@H]1[C@H](C3)[C@@H](O)C)CCc1c2[nH]c2c1ccc(c2)OC InChI=1S/C22H28N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19-16(6-7-24(11-13)20(17)22)15-5-4-14(27-2)9-18(15)23-19/h4-5,9,12-13,17,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,17+,20-,22+/m0/s1 384.2 12304498 CHEMBL360973 BXGC0045726 n.a C37H62O9 FICVTPIPOGXLJF-XHZRMMPPSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H]([C@@]([C@@H]1CC2)(C)CO)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C)O InChI=1S/C37H62O9/c1-20-27(41)28(42)29(43)31(45-20)46-26-10-11-33(4)24(34(26,5)18-38)9-12-35(6)30(33)23(44-8)15-21-22-16-32(2,3)13-14-37(22,19-39)25(40)17-36(21,35)7/h15,20,22-31,38-43H,9-14,16-19H2,1-8H3/t20-,22+,23-,24-,25+,26+,27+,28+,29-,30-,31+,33+,3 650.44 122189259 CHEMBL3613713 BXGC0045727 n.a C37H62O8 SGNHYMIAMMFDCI-RSRZKSLTSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C)O InChI=1S/C37H62O8/c1-20-27(40)28(41)29(42)31(44-20)45-26-11-12-34(6)24(33(26,4)5)10-13-35(7)30(34)23(43-9)16-21-22-17-32(2,3)14-15-37(22,19-38)25(39)18-36(21,35)8/h16,20,22-31,38-42H,10-15,17-19H2,1-9H3/t20-,22+,23-,24+,25+,26+,27+,28+,29-,30-,31+,34+,35- 634.44 122189260 CHEMBL3613714 BXGC0045728 n.a C38H60O9 GBWXRMCMYHYMRZ-PKOLGPRMSA-N CC(=O)OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C38H60O9/c1-21-28(41)29(42)30(43)31(46-21)47-27-11-12-33(5)23(34(27,6)19-44-22(2)39)9-13-35(7)24(33)10-14-38-25-17-32(3,4)15-16-37(25,20-45-38)26(40)18-36(35,38)8/h10,14,21,23-31,40-43H,9,11-13,15-20H2,1-8H3/t21-,23-,24-,25-,26+,27+,28+,29+,30-,3 660.42 122189261 CHEMBL3613715 BXGC0045729 n.a C42H66O13 BWCBXZBZVSIHHX-VHHTULFKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4(C(=O)C[C@@]23C)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-26,28-36,43-45,47-51H,10-20H2,1-7H3/t21-,24-,25 778.45 122189262 CHEMBL3613716 BXGC0045730 n.a C43H72O14 GLQYFMRUYWFXGT-RIYQDAMOSA-N CO[C@@H]1C=C2C3CC(C)(C)CC[C@]3(CO)[C@@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H]([C@@]([C@@H]1CC2)(C)CO)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C)O InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23?,24-, 812.49 122189263 CHEMBL3613717 BXGC0045731 n.a C44H70O14 DEYCHTXYLPWRCP-HCYXLWPCSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)COC(=O)C)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H70O14/c1-22-30(48)35(58-36-33(51)32(50)31(49)24(19-45)56-36)34(52)37(55-22)57-29-11-12-39(5)25(40(29,6)20-53-23(2)46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-54-44)28(47)18-42(41,44)8/h10,14,22,24-37,45,47-52H,9,11-13,15-21H2,1-8H 822.48 21668961 CHEMBL3613724 BXGC0045732 Prosapogenin D C36H58O8 UAUUFLADFXKYAU-WQPKRVEVSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC2=C3[C@]([C@@H](C[C@@]12C)O)(CO)CCC(C3)(C)C)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H58O8/c1-20-27(40)28(41)29(42)30(43-20)44-26-11-12-32(4)23(33(26,5)18-37)10-13-34(6)24(32)9-8-21-22-16-31(2,3)14-15-36(22,19-38)25(39)17-35(21,34)7/h8-9,20,23-30,37-42H,10-19H2,1-7H3/t20-,23-,24-,25-,26+,27+,28+,29-,30+,32+,33+,34-,35-,36-/m1/ 618.41 101596922 CHEMBL3613727 BXGC0045733 16-Keto saikosaponin A C42H66O13 ZCAIRJNQIKOVRP-QCCPTUIVSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-25,27-35,43-44,46-50H,8,10-12,14-20H2,1-7H3/t2 778.45 102123130 CHEMBL3613730 BXGC0045734 n.a C19H18O5 XLFPSTUJYBEZIQ-UHFFFAOYSA-N O=C1CCc2ccc(c(c2)c2cc(CCC(=O)C1O)ccc2O)O InChI=1S/C19H18O5/c20-15-5-1-11-3-7-17(22)19(24)18(23)8-4-12-2-6-16(21)14(10-12)13(15)9-11/h1-2,5-6,9-10,19-21,24H,3-4,7-8H2 326.12 86295273 CHEMBL3617765 BXGC0045735 Betulatetraol C19H22O6 OEEVVKOBSPJYJH-UHFFFAOYSA-N OC1CC(O)C(O)Cc2ccc(c(c3cc(CC1O)ccc3O)c2)O InChI=1S/C19H22O6/c20-14-3-1-10-5-12(14)13-6-11(2-4-15(13)21)8-17(23)19(25)9-18(24)16(22)7-10/h1-6,16-25H,7-9H2 346.14 71346180 CHEMBL3617766 BXGC0045736 n.a C33H36O11 KBMFCFQKQSWIFH-XOYLVKIYSA-N O=C(C[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccccc1)O)O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O InChI=1S/C33H36O11/c34-23(11-6-21-8-13-25(35)27(37)16-21)18-24(12-7-22-9-14-26(36)28(38)17-22)43-33-32(31(41)29(39)19-42-33)44-30(40)15-10-20-4-2-1-3-5-20/h1-5,8-10,13-17,24,29,31-33,35-39,41H,6-7,11-12,18-19H2/b15-10+/t24-,29+,31-,32+,33-/m0/s1 608.23 122190527 CHEMBL3617767 BXGC0045737 Ceplignan C18H18O7 MRHRLMTUTXWEQP-BLLLJJGKSA-N OC[C@@H]1[C@H](Oc2c1cc(cc2OC)C(=O)O)c1ccc(c(c1)OC)O InChI=1S/C18H18O7/c1-23-14-6-9(3-4-13(14)20)16-12(8-19)11-5-10(18(21)22)7-15(24-2)17(11)25-16/h3-7,12,16,19-20H,8H2,1-2H3,(H,21,22)/t12-,16+/m0/s1 (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylic acid 346.11 102004693 CHEMBL3618116 BXGC0045738 n.a C29H42O6 HDHAFLPMEFZPKI-SYNCWSQBSA-N C[C@@H](CC[C@H]1[C@H]2[C@@H]1C[C@@H]1[C@H](C2)[C@]2(C[C@@H]([C@@]3([C@H]2C[C@H]2[C@@H](C3)OC(=O)C2=C)C)CCC(O)C)C(=O)O1)O InChI=1S/C29H42O6/c1-14(30)5-7-17-12-29(25-11-19-16(3)26(32)34-24(19)13-28(17,25)4)22-9-20-18(8-6-15(2)31)21(20)10-23(22)35-27(29)33/h14-15,17-25,30-31H,3,5-13H2,1-2,4H3/t14?,15-,17-,18-,19+,20-,21+,22-,23+,24+,25+,28+,29-/m0/s1 486.3 122192394 CHEMBL3623292 BXGC0045739 Sinapaldehyde C11H12O4 CDICDSOGTRCHMG-ARJAWSKDSA-N COc1cc(/C=C\C=O)cc(c1O)OC InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3- (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal 208.07 5352903 BXGC0045740 Sarsasapogenin C27H44O3 GMBQZIIUCVWOCD-FHDSXHSESA-N CC1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3[C@]([C@H]1CC2)(C)CCC(C3)O)C InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17-,18?,19?,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1 416.33 53486207 BXGC0045741 n.a C36H60O8 YMMNRYLXTXERPB-QZIIJZFNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C/C[C@@H](C(=C)C)O)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O8/c1-19(2)22(38)10-9-20(3)21-11-15-36(8)28(21)23(39)17-26-34(6)14-13-27(33(4,5)25(34)12-16-35(26,36)7)44-32-31(42)30(41)29(40)24(18-37)43-32/h9,21-32,37-42H,1,10-18H2,2-8H3/b20-9+/t21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36 620.43 122196264 CHEMBL3634635 BXGC0045742 n.a C38H64O10 SMHMKYWUENKQRV-VXJKQVLXSA-N CC(=O)OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H64O10/c1-20(2)11-10-14-38(9,45)22-12-16-36(7)28(22)23(40)17-26-35(6)15-13-27(41)34(4,5)32(35)24(18-37(26,36)8)47-33-31(44)30(43)29(42)25(48-33)19-46-21(3)39/h11,22-33,40-45H,10,12-19H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32-,33+,35 680.45 122196265 CHEMBL3634636 BXGC0045743 n.a C36H60O8 STGSRVGAMRCRDT-QWPWDPHFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)[C@@H](O)C[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C/CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(33(4,5)31(34)23(39)17-36(25,35)8)44-32-30(42)29(41)28(40)24(18-37)43-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11+/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32+,34-,3 620.43 122196266 CHEMBL3634638 BXGC0045744 n.a C17H14O6 SLDOOOYICLSPEH-UHFFFAOYSA-N COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)c(cc1)OC InChI=1S/C17H14O6/c1-7-6-9-12(17(23-3)13(7)18)16(21)11-8(14(9)19)4-5-10(22-2)15(11)20/h4-6,18,20H,1-3H3 314.08 122196300 50133062 CHEMBL3634697 BXGC0045745 n.a C25H32O14 PGDDDJBSORSPAG-NCAJNNROSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(OC)c(c(c3)O[C@H]2OC[C@@]([C@@H]2O)(O)CO)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O14/c1-10(28)16-13(38-24-22(32)25(33,8-27)9-36-24)5-11-4-12(34-2)6-14(17(11)21(16)35-3)37-23-20(31)19(30)18(29)15(7-26)39-23/h4-6,15,18-20,22-24,26-27,29-33H,7-9H2,1-3H3/t15-,18-,19+,20-,22-,23-,24-,25+/m1/s1 556.18 122196301 50133040 CHEMBL3634700 BXGC0045746 Diphenyleneiodonium C12H8I QFXKXRXFBRLLPQ-UHFFFAOYSA-N c1ccc2c(c1)[I+]c1c2cccc1 InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1 278.97 3101 50206334 CHEMBL365739 BXGC0045747 n.a C32H43NO9S JENFELCBBWGKDL-DMHYMSEJSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@]5(SCC(=N5)O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(CO)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C32H43NO9S/c1-17-11-31(33-25(36)14-43-31)32(38)27(40-17)41-23-10-19-3-4-22-21(29(19,15-34)12-24(23)42-32)5-7-28(2)20(6-8-30(22,28)16-35)18-9-26(37)39-13-18/h9,15,17,19-24,27,35,38H,3-8,10-14,16H2,1-2H3,(H,33,36)/t17-,19+,20-,21+,22-,23-,24-,27+,2 617.27 44387904 CHEMBL368047 BXGC0045748 n.a C22H26O8 WCDZUAZGORFSEZ-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(C)C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h9,25-26,29-30H,6-8H2,1-5H3 418.16 CHEMBL3706850 BXGC0045749 n.a C23H28O8 HJYKGLXKSXYGPR-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(C)C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)CC)O)(C)C)O InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h10,26-27,30-31H,6-9H2,1-5H3 432.18 CHEMBL3706851 BXGC0045750 n.a C21H24O8 RSVGVOAIGIZRSG-UHFFFAOYSA-N CCCC(=O)C1=C(O)CC(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O InChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h24-25,28-29H,5-8H2,1-4H3 404.15 CHEMBL3706852 BXGC0045751 n.a C25H32O8 UBODUOFSDMCSBE-UHFFFAOYSA-N CCCC(=O)C1=C(OC)C(C)C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)CCC)O)(C)C)O InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h12,28,31-32H,7-11H2,1-6H3 460.21 CHEMBL3706854 BXGC0045752 Capsicodendrin C34H48O10 ASRYDWWUAZEWIH-QXSHUVCSSA-N O=C[C@@]1(O)C(=C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)C1O[C@H]2[C@@]3(O1)C(=C[C@H]([C@@H]1[C@]3(C)CCCC1(C)C)OC(=O)C)C(O2)O InChI=1S/C34H48O10/c1-18(36)40-22-15-20-26(38)42-28-34(20,32(8)14-10-12-30(5,6)25(22)32)44-27(43-28)21-16-23(41-19(2)37)24-29(3,4)11-9-13-31(24,7)33(21,39)17-35/h15-17,22-28,38-39H,9-14H2,1-8H3/t22-,23-,24+,25+,26?,27?,28+,31+,32+,33-,34+/m1/s1 616.32 44419494 CHEMBL376261 BXGC0045753 TUBONOLIDE A C28H39ClO8 GFPFCWYNJCFMEV-YORLCXCQSA-N O[C@@H]1C[C@@H]2[C@]([C@@]1(O)[C@@H]1C[C@@]3(C)C(=O)O[C@@H]1C[C@]3(C)O)(C)CC[C@H]1[C@H]2C[C@H](Cl)[C@]2([C@]1(C)C(=O)C=C[C@@H]2O)O InChI=1S/C28H39ClO8/c1-23-8-7-14-13(9-18(29)28(36)20(31)6-5-19(30)26(14,28)4)15(23)10-21(32)27(23,35)16-11-24(2)22(33)37-17(16)12-25(24,3)34/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16-,17-,18+,20+,21-,23+,24+,25+,26+,27-,28+/m1/s1 538.23 16680535 CHEMBL376357 BXGC0045754 3Beta,6Beta-Dihydroxyolean-12-En-27-Oic Acid C30H48O4 LUJTWDWEYNWTBP-ULYQHCOQSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3(C1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@]2(CC[C@@]2([C@H]1CC(CC2)(C)C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)12-13-27(5)14-15-30(24(33)34)18(19(27)16-25)8-9-21-28(6)11-10-22(32)26(3,4)23(28)20(31)17-29(21,30)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23?,27+,28+,29+,30+/m0/s1 (4aR,6aR,6aR,6bR,8R,10S,12aR,14bR)-8,10-dihydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 472.36 44411962 50185125 CHEMBL377760 BXGC0045755 3Beta-Hydroxyurs-12-En-27-Oic Acid C30H48O3 RXVRYAUOTRSYDU-LSHOPXMMSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H48O3/c1-18-10-13-27(5)16-17-30(25(32)33)20(24(27)19(18)2)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22-,23+,24+,27-,28+,29-,30-/m1/s1 (1S,2R,4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid 456.36 44411983 50185123 CHEMBL380467 BXGC0045756 n.a C29H42O10 UEOCYODYYIGMEL-CFZFHPGQSA-N CC(=O)O[C@H]1C[C@@]2(O)CC[C@H]3[C@@]([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)(C)[C@@H](OC(=O)C)C[C@@H](C3=C)O InChI=1S/C29H42O10/c1-14-20-10-11-29(35)13-22(36-16(3)30)15(2)24(27(29,7)8)25(38-18(5)32)26(39-19(6)33)28(20,9)23(12-21(14)34)37-17(4)31/h20-23,25-26,34-35H,1,10-13H2,2-9H3/t20-,21+,22+,23+,25-,26+,28+,29+/m1/s1 550.28 44410611 CHEMBL380951 BXGC0045757 (+)-miliusane XX C18H24O4 WAUSUAIPUGCTAF-FWDDYHNSSA-N OC(=O)C[C@]12C[C@H](O[C@@H]1/C=C(/CCC=C(C)C)\C)C=CC2=O InChI=1S/C18H24O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(20)21)10-14(22-16)7-8-15(18)19/h5,7-9,14,16H,4,6,10-11H2,1-3H3,(H,20,21)/b13-9+/t14-,16-,18+/m1/s1 304.17 44406793 CHEMBL383494 BXGC0045758 5,6-dehydrolupanine C15H22N2O GSQQGCZVTAUICD-AGIUHOORSA-N O=C1CCC=C2N1C[C@@H]1C[C@@H]2CN2[C@H]1CCCC2 InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h5,11-13H,1-4,6-10H2/t11-,12+,13+/m1/s1 246.17 442950 BXGC0045759 cinnafragrin B C35H50O10 YTRTYDPOBBBIPO-UHNSDNJXSA-N COC1O[C@@H]2[C@]3(C1=C[C@@H](OC(=O)C)[C@@H]1[C@]3(C)CCCC1(C)C)O[C@H](O2)C1=C[C@@H](OC(=O)C)[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C InChI=1S/C35H50O10/c1-19(37)41-23-16-21(34(39,18-36)32(7)14-10-12-30(3,4)25(23)32)28-44-29-35(45-28)22(27(40-9)43-29)17-24(42-20(2)38)26-31(5,6)13-11-15-33(26,35)8/h16-18,23-29,39H,10-15H2,1-9H3/t23-,24-,25+,26+,27?,28+,29+,32+,33+,34-,35+/m1/s1 630.34 44419504 CHEMBL385716 BXGC0045760 anomanolide A C28H38O7 FKQUQCYOBZEPTK-RPRGQBGFSA-N O=C1C=C[C@@H]([C@@]23[C@@]1(C)[C@H]1CC[C@]4([C@H]([C@@H]1C[C@H]3O2)CC[C@]4(O)C1C[C@@]2(C[C@H]1OC(=O)[C@]2(C)O)C)C)O InChI=1S/C28H38O7/c1-23-12-17(18(13-23)34-22(31)26(23,4)32)27(33)10-8-15-14-11-21-28(35-21)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30,32-33H,7-13H2,1-4H3/t14-,15-,16-,17?,18+,20-,21+,23+,24-,25-,26-,27-,28+/m0/s1 486.26 44423099 CHEMBL387498 BXGC0045761 anomanolide E C28H40O8 XBHRORXHTAXVQY-NEUAYHDJSA-N O[C@@H]1C[C@@H]2[C@]([C@@]1(O)C1C[C@@]3(C[C@H]1OC(=O)[C@]3(C)O)C)(C)CC[C@H]1[C@H]2C[C@H](O)[C@]2([C@]1(C)C(=O)C=CC2)O InChI=1S/C28H40O8/c1-23-12-17(18(13-23)36-22(32)26(23,4)33)28(35)21(31)11-16-14-10-20(30)27(34)8-5-6-19(29)25(27,3)15(14)7-9-24(16,28)2/h5-6,14-18,20-21,30-31,33-35H,7-13H2,1-4H3/t14-,15+,16+,17?,18-,20+,21-,23-,24+,25+,26+,27-,28-/m1/s1 504.27 44423057 CHEMBL387868 BXGC0045762 17-alpha-hydroxywithanolide D C28H40O7 IFECWTDQYRRRPG-SQURXFQPSA-N CC1=C(C)C[C@@H](OC1O)[C@@]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C InChI=1S/C28H40O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)27(33)11-9-17-16-13-22-28(35-22)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,16-18,20-23,30-33H,8-13H2,1-5H3/t16-,17-,18-,20-,21+,22+,23?,24-,25-,26-,27+,28+/m0/s1 488.28 44423097 CHEMBL388053 BXGC0045763 Di-O-Methylendiandrin A C22H28O4 IOTXFXWARGNLEJ-WJWAULOUSA-N COc1cc(ccc1OC)[C@@H]1[C@@H](C)[C@@H]([C@H]1c1ccc(c(c1)OC)OC)C InChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m0/s1 4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene 356.2 16756782 50216279 CHEMBL388363 BXGC0045764 anomanolide F C28H40O8 IIXRXLFGAXOZNE-VOWCFRKOSA-N O[C@@H]1C[C@@H]2[C@]([C@@]1(O)C1C[C@@]3(C[C@H]1OC(=O)[C@]3(C)O)C)(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)C(=O)C=C[C@@H]2O)O InChI=1S/C28H40O8/c1-23-12-17(18(13-23)36-22(32)26(23,4)33)28(35)21(31)11-16-14-7-10-27(34)20(30)6-5-19(29)25(27,3)15(14)8-9-24(16,28)2/h5-6,14-18,20-21,30-31,33-35H,7-13H2,1-4H3/t14-,15+,16+,17?,18-,20+,21-,23-,24+,25+,26+,27+,28-/m1/s1 504.27 44423064 CHEMBL388494 BXGC0045765 TUBOCAPSENOLIDE D C28H42O7 KOTKJJXIFZHEFY-BGUSBHMKSA-N CC1=C(C)C[C@@H](OC1O)[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@]2([C@]1(C)C(=O)C=C[C@@H]2O)O)O)C InChI=1S/C28H42O7/c1-14-12-20(35-24(32)15(14)2)16(3)27(33)11-9-18-17-13-23(31)28(34)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-24,30-34H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23+,24?,25+,26+,27+,28-/m1/s1 490.29 44423086 CHEMBL389431 BXGC0045766 Abyssinin I C21H20O6 SDUMAACMVUGGAC-UHFFFAOYSA-N COc1cc(cc2c1OC(C)(C)C=C2)C1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-18(25-3)20(11)27-21)16-10-15(24)19-14(23)8-13(22)9-17(19)26-16/h4-9,16,22-23H,10H2,1-3H3 5,7-dihydroxy-2-(8-methoxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one 368.13 44424650 50212390 CHEMBL389736 BXGC0045767 Withanolide D C28H40O6 SXRVZKCSEISBAO-LZNAQXCMSA-N OC1O[C@H](CC(=C1C)C)[C@@](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C InChI=1S/C28H40O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-24,30-32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19?,21-,22+,23+,24?,25-,26-,27+,28+/m0/s1 472.28 44423094 CHEMBL390171 BXGC0045768 feruloylpodospermic acid A C35H36O15 XDEMNTIHYAATHM-XFSWUUJNSA-N COc1cc(/C=C/C(=O)O[C@@H]2C[C@](OC(=O)CCc3ccc(c(c3)O)O)(C[C@H]([C@H]2O)OC(=O)CCc2ccc(c(c2)O)O)C(=O)O)ccc1O InChI=1S/C35H36O15/c1-47-27-16-21(4-10-24(27)38)6-12-31(42)49-29-18-35(34(45)46,50-32(43)13-7-20-3-9-23(37)26(40)15-20)17-28(33(29)44)48-30(41)11-5-19-2-8-22(36)25(39)14-19/h2-4,6,8-10,12,14-16,28-29,33,36-40,44H,5,7,11,13,17-18H2,1H3,(H,45,46)/b12-6+/t28 696.21 44424296 CHEMBL390314 BXGC0045769 n.a C39H32O13 XLRROJNLELUHOS-FTJBIWNASA-N O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O)/C=C/c1ccccc1 InChI=1S/C39H32O13/c40-25-12-6-23(7-13-25)9-17-34(45)52-38-36(46)32(21-48-33(44)16-8-22-4-2-1-3-5-22)51-39(37(38)47)49-27-18-28(42)35-29(43)20-30(50-31(35)19-27)24-10-14-26(41)15-11-24/h1-20,32,36-42,46-47H,21H2/b16-8+,17-9+/t32-,36-,37-,38+,39-/m1/s1 708.18 44429741 CHEMBL390638 BXGC0045770 n.a C22H26O11 GLACGTLACKLUJX-IDFFTYOGSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15-,16+,17-,18+,19-,21-,22+/m0/s1 466.15 44439686 CHEMBL391454 BXGC0045771 5-Hydroxy-2-(1-Hydroxyethyl)Naphtho[2,3-B]Furan-4,9-Dione C14H10O5 XJGFVZBTNKODFQ-UHFFFAOYSA-N CC(c1oc2c(c1)C(=O)c1c(C2=O)cccc1O)O InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3 5-hydroxy-2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione 258.05 147719 CHEMBL392384 BXGC0045772 Cistanoside F C21H28O13 IDVRYIVYDAOHSS-CRADLMAESA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C21H28O13/c1-8-14(26)15(27)16(28)21(31-8)34-19-17(29)20(30)32-12(7-22)18(19)33-13(25)5-3-9-2-4-10(23)11(24)6-9/h2-6,8,12,14-24,26-30H,7H2,1H3/b5-3+/t8-,12-,14-,15+,16+,17-,18-,19-,20-,21-/m1/s1 488.15 44429870 CHEMBL393549 BXGC0045773 CUDRATRICUSXANTHONE J C23H24O6 GIEMQAXHAKGAAH-UHFFFAOYSA-N CC(=CCc1c(O)c(O)cc2c1c(=O)c1c(o2)c2c(cc1O)OC(C2(C)C)C)C InChI=1S/C23H24O6/c1-10(2)6-7-12-17-15(9-14(25)20(12)26)29-22-18(21(17)27)13(24)8-16-19(22)23(4,5)11(3)28-16/h6,8-9,11,24-26H,7H2,1-5H3 396.16 16757393 50217272 CHEMBL395246 BXGC0045774 epoxybergamottin C21H22O5 OOKSPQLCQUBEKU-MDWZMJQESA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CCC1OC1(C)C InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+ 4-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one 354.15 9946625 CHEMBL1957147 BXGC0045775 xerophilusin XI C21H30O7 XHYABSFBWXRDOI-QUTINQDXSA-N CO[C@H]1O[C@@]2(O)[C@H]([C@H]3[C@@]1(CCCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](C[C@@H]1O)C(=C)C3=O)O InChI=1S/C21H30O7/c1-9-10-8-11(22)12-19-7-5-6-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(12,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15+,16-,17-,19+,20-,21-/m0/s1 394.2 44445749 CHEMBL399079 BXGC0045776 Xerophilusin Xii C23H32O8 CWUBYYIFICODJA-DJZGZRMASA-N CO[C@H]1O[C@@]2(O)[C@H]([C@H]3[C@@]1(CCCC3(C)C)[C@H]1[C@]32C(=O)C(=C)[C@@H]([C@H]3O)C[C@@H]1OC(=O)C)O InChI=1S/C23H32O8/c1-10-12-9-13(30-11(2)24)14-21-8-6-7-20(3,4)15(21)18(27)23(28,31-19(21)29-5)22(14,16(10)25)17(12)26/h12-15,17-19,26-28H,1,6-9H2,2-5H3/t12-,13-,14-,15+,17+,18-,19-,21+,22-,23-/m0/s1 436.21 44445751 CHEMBL399080 BXGC0045777 Cochinchinenene B C32H32O6 XZVDYCHPJWUZFS-QPJJXVBHSA-N COc1cc(O)c(c(c1)/C=C/c1ccc(cc1)O)C(c1ccc(cc1)OC)CCc1ccc(cc1OC)O InChI=1S/C32H32O6/c1-36-27-15-9-22(10-16-27)29(17-11-23-8-14-26(34)19-31(23)38-3)32-24(18-28(37-2)20-30(32)35)7-4-21-5-12-25(33)13-6-21/h4-10,12-16,18-20,29,33-35H,11,17H2,1-3H3/b7-4+ 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol 512.22 23655936 50222765 CHEMBL399481 BXGC0045778 (2S)-2alpha-(3,5-Dimethoxy-4-hydroxyphenyl)-3beta-[6-O-[(E)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyloxymethyl]-4beta-(3-methoxy-4-hydroxybenzyl)tetrahydrofuran C37H44O15 QIVBVEZLUWGMPA-CJBVJWGFSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C37H44O15/c1-45-26-12-19(5-8-24(26)38)7-10-31(40)49-18-30-33(42)34(43)35(44)37(52-30)51-17-23-22(11-20-6-9-25(39)27(13-20)46-2)16-50-36(23)21-14-28(47-3)32(41)29(15-21)48-4/h5-10,12-15,22-23,30,33-39,41-44H,11,16-18H2,1-4H3/b10-7+/t22-,23-,30+,33 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 728.27 102408533 BXGC0045779 4,7,8-Trihydroxy-2,3,3-Trimethyl-11-(3-Methylbut-2-Enyl)-2H-Furo[3,2-B]Xanthen-5-One C23H24O6 PLLOTPLQTBKOBW-UHFFFAOYSA-N CC(=CCc1c2OC(C(c2c(c2c1oc1cc(O)c(cc1c2=O)O)O)(C)C)C)C InChI=1S/C23H24O6/c1-10(2)6-7-12-21-17(20(27)18-22(12)28-11(3)23(18,4)5)19(26)13-8-14(24)15(25)9-16(13)29-21/h6,8-9,11,24-25,27H,7H2,1-5H3 4,7,8-trihydroxy-2,3,3-trimethyl-11-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one 396.16 25028557 CHEMBL399723 BXGC0045780 elephantin C20H22O7 HSTUUCOYVIWGLJ-DXUAHVLSSA-N CC(=CC(=O)O[C@H]1CC2=C[C@H](OC2=O)C[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)C InChI=1S/C20H22O7/c1-9(2)5-14(21)25-13-7-11-6-12(24-19(11)23)8-20(4)17(27-20)16-15(13)10(3)18(22)26-16/h5-6,12-13,15-17H,3,7-8H2,1-2,4H3/t12-,13-,15+,16-,17+,20+/m0/s1 374.14 442205 CHEMBL399907 BXGC0045781 Eupatocunin C22H28O7 JWMHJIFDEKQJQY-GKUOJRQYSA-N C/C=C(\C(=O)O[C@@H]1C(O)/C(=C\C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C)/C InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7-,12-8-,13-10+/t16-,17+,18-,19?,20-/m0/s1 404.18 CHEMBL400238 BXGC0045782 kadsuralignan I C27H32O8 YWWMZTMLSGNGCL-BXWLTUNCSA-N C/C=C(/C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc3c(c1OC)OCO3)[C@@H]([C@@H]([C@@H](C2)C)C)O)\C InChI=1S/C27H32O8/c1-8-13(2)27(29)35-26-20-16(10-18(30-5)23(26)31-6)9-14(3)15(4)22(28)17-11-19-24(34-12-33-19)25(32-7)21(17)20/h8,10-11,14-15,22,28H,9,12H2,1-7H3/b13-8+/t14-,15-,22-/m1/s1 484.21 44445502 CHEMBL400291 BXGC0045783 Hebeirubescensins G C20H28O7 BTWFVPFIPDEZTE-NPAPHPRCSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)O[C@@H]([C@@]23[C@H](O)CCC([C@H]2[C@@H]1O)(C)C)O InChI=1S/C20H28O7/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,27-16(18)25)19(10,13(8)22)14(9)23/h9-12,14-16,21,23-26H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14+,15-,16-,18-,19-,20-/m0/s1 380.18 44445764 CHEMBL400340 BXGC0045784 elephantol C15H16O6 ZEVSGZJPWOWMRR-PEZSEORZSA-N O=C1O[C@H]2C=C1C[C@@H]1OC(=O)C(=C)[C@H]1[C@@H]([C@@H]1[C@@](C2)(C)O1)O InChI=1S/C15H16O6/c1-6-10-9(20-13(6)17)4-7-3-8(19-14(7)18)5-15(2)12(21-15)11(10)16/h3,8-12,16H,1,4-5H2,2H3/t8-,9-,10+,11-,12+,15-/m0/s1 292.09 44444895 CHEMBL400759 BXGC0045785 n.a C28H32O16 KEIZXGINFPDITQ-YJRPMJBWSA-N COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-14(39-2)12(30)5-10/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21+,22+,23+,24-,27-,28+/m1/s1 624.17 44445552 CHEMBL400773 BXGC0045786 elephantopin C19H20O7 WIQOUTANBFOBPB-KIVXNUBRSA-N O=C(C(=C)C)O[C@H]1CC2=C[C@H](OC2=O)C[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C InChI=1S/C19H20O7/c1-8(2)16(20)24-12-6-10-5-11(23-18(10)22)7-19(4)15(26-19)14-13(12)9(3)17(21)25-14/h5,11-15H,1,3,6-7H2,2,4H3/t11-,12-,13+,14-,15+,19+/m0/s1 360.12 442206 CHEMBL400927 BXGC0045787 3-Hydroxydamsin C15H20O4 XCOWSXJLBZJEMH-FBRYINLUSA-N C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C[C@H](C3=O)O)C)OC(=O)C2=C InChI=1S/C15H20O4/c1-7-4-5-9-8(2)14(18)19-13(9)15(3)10(7)6-11(16)12(15)17/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9-,10-,11+,13+,15-/m0/s1 264.14 44444896 CHEMBL400949 BXGC0045788 Vernomygdin C19H24O7 XFUPYBHPEVBTJS-CFTDVZOMSA-N O=C(C(C)C)O[C@H]1CC23OC3CC/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/COC2O InChI=1S/C19H24O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/b11-6+/t12-,13+,14?,15+,18?,19?/m1/s1 364.15 CHEMBL401107 BXGC0045789 n.a C48H76O21 UQCUBQIHIKJPHI-RBWKBEDESA-N OC[C@H]1OC(O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-6 988.49 44448150 CHEMBL401863 BXGC0045790 4-Cinnamyl-4-Hydroxy-2,5-Dimethoxycyclohexa-2,5-Dienone C17H18O4 UJUNVNYVYMHQIS-RMKNXTFCSA-N COC1=CC(=O)C(=CC1(O)C/C=C/c1ccccc1)OC InChI=1S/C17H18O4/c1-20-15-12-17(19,16(21-2)11-14(15)18)10-6-9-13-7-4-3-5-8-13/h3-9,11-12,19H,10H2,1-2H3/b9-6+ 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one 286.12 24761040 CHEMBL402025 BXGC0045791 XEROPHILUSIN V C20H30O7 JVUNNAVCBNLWTO-CBBBKAKZSA-N OC[C@]1(C)CC[C@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)[C@H]2O)O InChI=1S/C20H30O7/c1-9-10-3-4-11-18-8-27-20(26,19(11,14(9)23)15(10)24)16(25)13(18)17(2,7-21)6-5-12(18)22/h10-16,21-26H,1,3-8H2,2H3/t10-,11-,12+,13+,14+,15+,16-,17-,18+,19-,20-/m0/s1 382.2 44445728 CHEMBL402050 BXGC0045792 Dehydroandrograpolide Succinate C28H36O10 YTHKMAIVPFVDNU-FEUAYJOHSA-N O=C(OC[C@]1(C)[C@@H](CC[C@@]2(C1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C)OC(=O)CCC(=O)O)CCC(=O)O InChI=1S/C28H36O10/c1-17-4-7-20-27(2,19(17)6-5-18-13-15-36-26(18)35)14-12-21(38-25(34)11-9-23(31)32)28(20,3)16-37-24(33)10-8-22(29)30/h5-6,13,19-21H,1,4,7-12,14-16H2,2-3H3,(H,29,30)(H,31,32)/b6-5+/t19-,20?,21-,27+,28+/m1/s1 4-[[(1R,2R,4aR,5R)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid 532.23 11854372 BXGC0045793 Xerophilusin N C20H26O6 CGLKYUSLUAHYRT-JKFOIHFYSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC(=O)[C@@]23CCCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H26O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-12,14-15,22-23,25H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15-,18+,19-,20-/m0/s1 362.17 44445776 CHEMBL402260 BXGC0045794 jezonocinol C C28H24O9 LCRLZIMLAUAPJF-IWSVXSTESA-N Oc1cc(O)c2c(c1)[C@@H]1C3[C@@H]2[C@H](O)[C@H](OC3=CC(=O)C[C@H]1c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C28H24O9/c29-13-8-16-23-15(11-1-3-17(31)19(33)5-11)7-14(30)10-22-25(23)26(24(16)21(35)9-13)27(36)28(37-22)12-2-4-18(32)20(34)6-12/h1-6,8-10,15,23,25-29,31-36H,7H2/t15-,23+,25?,26+,27-,28+/m0/s1 504.14 23634535 CHEMBL403353 BXGC0045795 n.a C48H76O20 UVWCAIWHFSJANE-BVSYVCARSA-N OC[C@H]1OC(O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O20/c1-43(41(60)62-6)13-15-48(42(61)68-40-37(59)34(56)31(53)25(19-50)65-40)16-14-46(4)22(23(48)17-43)7-8-28-44(2)11-10-29(45(3,21-51)27(44)9-12-47(28,46)5)67-38-35(57)32(54)26(20-63-38)66-39-36(58)33(55)30(52)24(18-49)64-39/h7,23-40,49-59H, 972.49 44448281 CHEMBL403995 BXGC0045796 n.a C32H44N2O8 NWBWCXBPKTTZNQ-BVLRKKFRSA-N CCN1C[C@@]2(CC[C@@H]([C@]34C1C(CC23)[C@@]1(O)C[C@@H]([C@H]2CC4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20?,22+,23?,24?,25+,26?,27+,29-,30+,31+, 584.31 BXGC0045797 (2S,4Ar,6Ar,6As,6Br,8Ar,9R,10R,11S,12Ar,14Bs)-10-[(2S,3R,4R,5R)-3,4-Dihydroxy-5-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Oxy-11-Hydroxy-9-(Hydroxymethyl)-2-Methoxycarbonyl-2,6A,6B,9,12A-Pentamethyl-1,3,4,5,6,6A,7,8,8A,10,11, C42H66O16 ZMXKPCHQLHYTHY-IMFSECDYSA-N OC[C@H]1OC(O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,2 (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11, 826.44 44448136 CHEMBL404391 BXGC0045798 n.a C18H20O2 VNUHGFKQPBUSFI-QBFSEMIESA-N Oc1ccc(cc1)CC(/C(=C\c1ccc(cc1)O)/C)C InChI=1S/C18H20O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-11,14,19-20H,12H2,1-2H3/b13-11- 268.15 44450605 CHEMBL405861 BXGC0045799 Alatolide C19H26O6 IAKJNLGPQQXWAV-DNUXXQPYSA-N OC/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(C)C)C(=C)C(=O)O2)/CO InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5+,14-8-/t15-,16+,17+/m0/s1 [(3aR,4S,6E,10Z,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate 350.17 6325145 CHEMBL405877 BXGC0045800 2'-Hydroxy-3,4',6'-Trimethoxychalcone C18H18O5 AOXAMOYDMUNFNC-BQYQJAHWSA-N COc1cccc(c1)/C=C/C(=O)c1c(O)cc(cc1OC)OC InChI=1S/C18H18O5/c1-21-13-6-4-5-12(9-13)7-8-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b8-7+ (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one 314.12 14034811 50386736 CHEMBL406837 BXGC0045801 anomanolide D C28H39ClO8 SHCLKNUPAXEEPB-XVCVBXNTSA-N O[C@@H]1C[C@@H]2[C@]([C@@]1(O)C1C[C@@]3(C[C@H]1OC(=O)[C@]3(C)O)C)(C)CC[C@H]1[C@H]2C[C@H](Cl)[C@]2([C@]1(C)C(=O)C=C[C@@H]2O)O InChI=1S/C28H39ClO8/c1-23-11-16(17(12-23)37-22(33)26(23,4)34)27(35)21(32)10-15-13-9-18(29)28(36)20(31)6-5-19(30)25(28,3)14(13)7-8-24(15,27)2/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16?,17-,18+,20+,21-,23-,24+,25+,26+,27-,28+/m1/s1 538.23 44423065 CHEMBL410742 BXGC0045802 xerophilusin VI C22H30O9 KAJBZGXKODDWJH-QVCHIIRQSA-N CC(=O)OC[C@]1(C)CC[C@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@@]12[C@H]3[C@@H](O)C[C@H]([C@H]2O)C(=C)C1=O)O InChI=1S/C22H30O9/c1-9-11-6-12(24)14-20-8-31-22(29,21(14,16(9)26)17(11)27)18(28)15(20)19(3,5-4-13(20)25)7-30-10(2)23/h11-15,17-18,24-25,27-29H,1,4-8H2,2-3H3/t11-,12-,13+,14-,15+,17+,18-,19-,20-,21-,22-/m0/s1 438.19 23626813 CHEMBL411021 BXGC0045803 n.a C48H74O22 DTFZRJDDQMLMNU-OPJOLPNKSA-N OC[C@H]1OC(O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H74O22/c1-43(41(62)64-6)9-11-48(42(63)70-40-35(61)32(58)29(55)25(17-50)67-40)12-10-46(4)20(21(48)14-43)13-22(52)36-44(2)15-23(53)37(45(3,19-51)27(44)7-8-47(36,46)5)69-38-33(59)30(56)26(18-65-38)68-39-34(60)31(57)28(54)24(16-49)66-39/h13,21,23- 1002.47 44448126 CHEMBL412721 BXGC0045804 n.a C43H68O17 DSIITKWHWXIOEY-JRULUGAOSA-N CO[C@@H]1C=C2[C@@H]3C[C@](C)(CC[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)C[C@H](O)[C@@H]([C@@]([C@@H]1CC2)(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)O)C(=O)OC InChI=1S/C43H68O17/c1-38(37(54)56-7)10-12-43(36(52)53)13-11-41(4)20(21(43)15-38)14-23(55-6)32-39(2)16-22(46)33(40(3,19-45)26(39)8-9-42(32,41)5)60-34-30(50)28(48)25(18-57-34)59-35-31(51)29(49)27(47)24(17-44)58-35/h14,21-35,44-51H,8-13,15-19H2,1-7H3,(H,52,5 856.45 24770163 CHEMBL412955 BXGC0045805 Xerophilusin X1 C23H34O8 GRMLBPAIEMVEHI-WNMHGSSHSA-N COC[C@H]1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C)OC(=O)C InChI=1S/C23H34O8/c1-11(24)31-14-8-12-13(9-29-4)18(26)22(17(12)25)15(14)21-7-5-6-20(2,3)16(21)19(27)23(22,28)30-10-21/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14-,15-,16+,17+,19-,21+,22+,23-/m0/s1 438.23 23626973 CHEMBL413042 BXGC0045806 (-)-5-Methoxybalanophonin C21H22O7 YJXKBHCATWSLFQ-BMSLLPBFSA-N O=C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-10,15,20,23-24H,11H2,1-3H3/b5-4+/t15-,20+/m0/s1 (E)-3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal 386.14 44445794 CHEMBL413991 BXGC0045807 Xerophilusin H C22H30O7 UDOQTYDWKGQXFY-XHXFTIAQSA-N CC(=O)OC[C@]1(C)CC[C@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15-,16-,18+,19+,20-,21+,22+/m1/s1 406.2 44445754 CHEMBL415377 BXGC0045808 Sid470675 C17H18O4 UQIWTPQGJCCTPA-SNAWJCMRSA-N COc1cc(/C=C/c2ccc(c(c2)O)OC)cc(c1)OC InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3/b5-4+ 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol 286.12 5385086 50332182 CHEMBL419378 BXGC0045809 (2S,3R,4S,5R,6R)-2-[3-[(E)-2-(3,4-Dimethoxyphenyl)Ethenyl]-5-Methoxyphenoxy]-3,4,5-Trimethoxy-6-(Methoxymethyl)Oxane C27H36O9 SFKDMXNGSQTNLQ-XWKSYUBDSA-N COC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)OC)OC)cc(c2)OC)[C@@H]([C@H]([C@@H]1OC)OC)OC InChI=1S/C27H36O9/c1-28-16-23-24(32-5)25(33-6)26(34-7)27(36-23)35-20-13-18(12-19(15-20)29-2)9-8-17-10-11-21(30-3)22(14-17)31-4/h8-15,23-27H,16H2,1-7H3/b9-8+/t23-,24-,25+,26-,27-/m1/s1 (2S,3R,4S,5R,6R)-2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxyphenoxy]-3,4,5-trimethoxy-6-(methoxymethyl)oxane 504.24 44339901 CHEMBL419924 BXGC0045810 5-(7-Hydroxy-Chroman-2-Yl)-3-(3-Methyl-But-2-Enyl)-Benzene-1,2-Diol C20H22O4 MSTNVJDHQJXVFI-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)C1CCc2c(O1)cc(cc2)O)C InChI=1S/C20H22O4/c1-12(2)3-4-14-9-15(10-17(22)20(14)23)18-8-6-13-5-7-16(21)11-19(13)24-18/h3,5,7,9-11,18,21-23H,4,6,8H2,1-2H3 5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-3-(3-methylbut-2-enyl)benzene-1,2-diol 326.15 44342137 50121027 CHEMBL420310 BXGC0045811 Diterpene Derivative C40H46O13 FGNRGTAPXIKBOC-GQFLSVFTSA-N OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C(C2C[C@H]([C@@]2(C1[C@@H](C[C@](C2=O)(C)C=C)OC(=O)c1ccccc1)O)OC(=O)C)(C)C)OC(=O)C InChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-41)28(19-29(49-22(2)42)40(31,48)36(38)47)37(5,6)32(51-24(4)44)30(50-23(3)43)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,41,48H,1,19-21H2,2-7H3/t27-,28?,29-,30+,31?,32-,33+,38+,39 [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 734.29 10372798 CHEMBL420695 BXGC0045812 Trifluoperazine C21H24F3N3S ZEWQUBUPAILYHI-UHFFFAOYSA-N CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine 407.16 5566 DB00831 TFP 79181 CHEMBL422 BXGC0045813 Alpha-5-C-(3-Hydroxybutyl)Hyacinthacine A1 C12H23NO4 CGZUVSCEWJVPBT-LVZGIILASA-N OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1[C@H](CCC(O)C)CC2)O InChI=1S/C12H23NO4/c1-7(15)2-3-8-4-5-9-11(16)12(17)10(6-14)13(8)9/h7-12,14-17H,2-6H2,1H3/t7?,8-,9-,10-,11-,12-/m1/s1 (1R,2R,3R,5S,8R)-5-(3-hydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol 245.16 16737241 CHEMBL425308 BXGC0045814 n.a C41H51N7O9 UONGFMKSZOYEOO-KAFNCUNNSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)cc(c3OC)N)O InChI=1S/C41H51N7O9/c1-22-36(49)44-23(2)39(52)46(4)31(18-25-9-13-28(55-7)14-10-25)38(51)45-24(3)40(53)48(6)33-19-26-11-15-29(16-12-26)57-34-21-27(17-30(42)35(34)56-8)20-32(37(50)43-22)47(5)41(33)54/h9-17,21-24,31-33H,18-20,42H2,1-8H3,(H,43,50)(H,44,49)(H, 785.37 44455328 CHEMBL427903 BXGC0045815 Kadsuralignan J C27H34O8 RMXHLDWUDHWRRF-HCARGWMASA-N CCC(C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc3c(c1OC)OCO3)[C@@H]([C@@H]([C@@H](C2)C)C)O)C InChI=1S/C27H34O8/c1-8-13(2)27(29)35-26-20-16(10-18(30-5)23(26)31-6)9-14(3)15(4)22(28)17-11-19-24(34-12-33-19)25(32-7)21(17)20/h10-11,13-15,22,28H,8-9,12H2,1-7H3/t13?,14-,15-,22-/m1/s1 486.23 24762750 CHEMBL428232 BXGC0045816 stachysoside D C36H48O19 ZIPURHYPGUGDEP-TYWVLQCLSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+/t16-, 784.28 44429863 CHEMBL428306 BXGC0045817 Congo Red C32H24N6O6S2.2Na IQFVPQOLBLOTPF-HKXUKFGYSA-L Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)[O-])cc(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+] InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;; 650.1 CGO CHEMBL429694 BXGC0045818 vernolepin acetate C17H18O6 ZYKHFUSRXBMQQA-GMIGGYDBSA-N C=C[C@]12COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O2 InChI=1S/C17H18O6/c1-5-17-6-11(22-10(4)18)12-8(2)16(20)23-14(12)13(17)9(3)15(19)21-7-17/h5,11-14H,1-3,6-7H2,4H3/t11-,12+,13+,14-,17+/m0/s1 318.11 44444901 CHEMBL430207 BXGC0045819 TaxinineJ C39H48O12 LNTSYHPESCVWKP-LKXFKGTJSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](C[C@@H]([C@H]2OC(=O)C)C1(C)C)OC(=O)C)C InChI=1S/C39H48O12/c1-20-29(46-22(3)40)18-28-35(48-24(5)42)34-21(2)30(51-32(45)17-16-27-14-12-11-13-15-27)19-31(47-23(4)41)39(34,10)37(50-26(7)44)36(49-25(6)43)33(20)38(28,8)9/h11-17,28-31,34-37H,2,18-19H2,1,3-10H3/b17-16+/t28-,29-,30-,31-,34-,35+,36+,37- 708.31 14192853 CHEMBL432597 BXGC0045820 n.a C33H40O8 BFWCKYWHUBGMKI-GMCBVFIXSA-N CC(=O)O[C@@H]1[C@@H]2CC(=O)[C@H]([C@]3(C41C(=C)[C@H](CC[C@@]4(C)[C@H]([C@@H]3OC(=O)C)O)OC(=O)/C=C/c1ccccc1)C2(C)C)C InChI=1S/C33H40O8/c1-18-24(36)17-23-28(39-20(3)34)33-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-31(33,7)27(38)29(40-21(4)35)32(18,33)30(23,5)6/h8-14,18,23,25,27-29,38H,2,15-17H2,1,3-7H3/b14-13+/t18-,23+,25+,27+,28-,29+,31+,32-,33?/m1/s1 564.27 44327128 CHEMBL433401 BXGC0045821 isosarcodine C26H46N2O WDKKOVABYKVZIW-VCJWWASDSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C(=O)C)C)C)C InChI=1S/C26H46N2O/c1-17(27(5)6)22-10-11-23-21-9-8-19-16-20(28(7)18(2)29)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17-,19-,20-,21-,22+,23-,24-,25-,26+/m0/s1 402.36 44358214 50421622 CHEMBL434042 BXGC0045822 Taxinine NN-3 C33H40O8 CZLWREWIXSHVJD-AYFFSUKUSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](O)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C33H40O8/c1-18-24(36)17-23-29(39-20(3)34)28-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-33(28,7)31(38)30(40-21(4)35)27(18)32(23,5)6/h8-14,23,25,28-31,38H,2,15-17H2,1,3-7H3/b14-13+/t23-,25-,28-,29+,30+,31-,33+/m0/s1 564.27 10603013 CHEMBL434235 BXGC0045823 18-demethylparaensidimerin C C29H28N2O4 TWTOZAQFMDPSKK-LCAWQGBYSA-N Oc1nc2ccccc2c2c1[C@H]1C[C@@]3(C)Oc4c([C@@H]([C@@H]1C(O2)(C)C)C3)c(=O)n(c1c4cccc1)C InChI=1S/C29H28N2O4/c1-28(2)23-17(21-24(34-28)15-9-5-7-11-19(15)30-26(21)32)13-29(3)14-18(23)22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33/h5-12,17-18,23H,13-14H2,1-4H3,(H,30,32)/t17-,18+,23-,29-/m1/s1 468.2 23642604 CHEMBL436835 BXGC0045824 (+)-3,3'-Bisdemethyltanegool C18H20O7 XRDXBFUYROIFCX-FVEFGIFQSA-N OC[C@H]1[C@H](OC[C@@H]1[C@@H](c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C18H20O7/c19-7-11-12(17(24)9-1-3-13(20)15(22)5-9)8-25-18(11)10-2-4-14(21)16(23)6-10/h1-6,11-12,17-24H,7-8H2/t11-,12+,17-,18-/m1/s1 4-[(2S,3S,4R)-4-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol 348.12 44423052 50208824 CHEMBL436990 BXGC0045825 HELIANTHOSIDE 4 C64H104O31 FQTQZRLQNYGWHP-BJOYMEBOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@ InChI=1S/C64H104O31/c1-24-36(71)40(75)44(79)53(86-24)93-50-47(82)56(89-31(20-66)49(50)92-52-43(78)37(72)28(68)21-84-52)90-35-12-13-60(5)32(61(35,6)23-67)11-14-62(7)33(60)10-9-26-27-17-59(3,4)15-16-64(27,34(70)18-63(26,62)8)58(83)95-57-51(38(73)29(69)22-85 1368.66 44423118 CHEMBL437173 BXGC0045826 (+)-Miliusane Xiv/Xv C20H26O6 UPJWEYWAFSPGPI-AASRCKSBSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/CCC(C(=C)C)O InChI=1S/C20H26O6/c1-12(2)16(22)7-5-13(3)9-18-20(11-19(24)26-18)10-15(25-14(4)21)6-8-17(20)23/h6,8-9,15-16,18,22H,1,5,7,10-11H2,2-4H3/b13-9+/t15-,16?,18-,20+/m1/s1 [(1R,5R,9S)-1-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate 362.17 11667673 CHEMBL437511 BXGC0045827 n.a C41H51N7O9 DLEMNCGZHSAECB-KAFNCUNNSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)c(N)cc3OC)O InChI=1S/C41H51N7O9/c1-22-36(49)44-23(2)39(52)46(4)31(17-25-9-13-28(55-7)14-10-25)37(50)45-24(3)40(53)48(6)33-18-26-11-15-29(16-12-26)57-35-20-27(30(42)21-34(35)56-8)19-32(38(51)43-22)47(5)41(33)54/h9-16,20-24,31-33H,17-19,42H2,1-8H3,(H,43,51)(H,44,49)(H, 785.37 44455292 CHEMBL438529 BXGC0045828 Emodin Triacetate C21H16O8 RVPRUQJQDGWKRY-UHFFFAOYSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)C(=O)c1c(C2=O)c(OC(=O)C)cc(c1)C InChI=1S/C21H16O8/c1-9-5-14-18(16(6-9)28-11(3)23)21(26)19-15(20(14)25)7-13(27-10(2)22)8-17(19)29-12(4)24/h5-8H,1-4H3 (4,5-diacetyloxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate 396.08 343129 50005914 CHEMBL44247 BXGC0045829 Squadiolin C C37H68O7 NMFDDBWJYTYLTB-FSIHDYJCSA-N CCCCCCCCCCCC[C@@H]([C@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCC(CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-14-17-22-33(39)34(40)23-18-19-24-35(41)36-26-25-32(44-36)21-16-13-11-12-15-20-31(38)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32-,33-,34-,35+,36+/m0/s1 (2S)-4-[2-hydroxy-9-[(2S,5R)-5-[(1R,6S,7S)-1,6,7-trihydroxynonadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one 624.5 44577076 CHEMBL442941 BXGC0045830 Guttiferone B C43H58O6 OGBLTDAGYQWRIK-XKLZQMNUSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C/C=C(/CCC=C(C)C)\C)C[C@H](C2(C)C)C/C=C(/CCC=C(C)C)\C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)17-19-33-26-42(23-22-31(8)16-12-14-28(3)4)38(47)36(37(46)32-18-20-34(44)35(45)25-32)39(48)43(40(42)49,41(33,9)10)24-21-29(5)6/h13-14,17-18,20-22,25,33,44-45,47H,11-12,15-16,19,23-24,26H2,1-10H3/b30-17+,31-22+/t33-,4 670.42 CHEMBL442991 BXGC0045831 n.a C42H66O15 PBSNQNFMNFWRCH-DTJUAWDLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O15/c1-19-9-14-41(36(51)52)15-16-42(37(53)57-35-33(50)31(48)29(46)23(18-44)55-35)21(27(41)20(19)2)7-8-25-39(5)12-11-26(38(3,4)24(39)10-13-40(25,42)6)56-34-32(49)30(47)28(45)22(17-43)54-34/h7,19-20,22-35,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20 810.44 44567120 CHEMBL443103 BXGC0045832 2',7-Diacetyltaxol C51H55NO16 WQUSBTYBTBXULJ-YUHJQDCISA-N CC(=O)O[C@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C InChI=1S/C51H55NO16/c1-27-35(66-47(60)41(65-30(4)55)39(32-18-12-9-13-19-32)52-45(58)33-20-14-10-15-21-33)25-51(61)44(67-46(59)34-22-16-11-17-23-34)42-49(8,43(57)40(64-29(3)54)38(27)48(51,6)7)36(63-28(2)53)24-37-50(42,26-62-37)68-31(5)56/h9-23,35-37,39-42, 937.35 44593344 CHEMBL443371 BXGC0045833 n.a C37H40N4O7 CCVDEFXTCMRJQH-KOENCZKBSA-N COC(=O)C(=O)/C/1=C\2/N=C([C@H]([C@@H]2CCC(=O)OC)C)/C=c/2\[nH]/c(=C\C3=N/C(=C\c4[nH]c1c(C(=O)OC)c4C)/C(=C3C)CC)/c(c2C)C=C InChI=1S/C37H40N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)46-7)33(40-26)32(35(43)37(45)48-9)34-31(36(44)47-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23,38,41H,1,11-13H2,2-9H3/b24-14-,25-15-,26-14-,27-16-,28-15-,29-16-,33 652.29 CHEMBL443682 BXGC0045834 n.a C40H45NO17 XWKAQZKNPBZWNK-RMJHFGBWSA-N CC(=O)O[C@H]1[C@@H](O)[C@@H]2OC(=O)C(C)C(C)c3ncccc3C(=O)OC[C@@]3(O[C@]4([C@]1(OC(=O)c1ccccc1)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3[C@H]4OC(=O)C)[C@@]2(C)O)C InChI=1S/C40H45NO17/c1-18-19(2)34(47)56-31-28(46)32(54-22(5)44)39(57-35(48)24-13-10-9-11-14-24)33(55-23(6)45)29(52-20(3)42)26-30(53-21(4)43)40(39,38(31,8)50)58-37(26,7)17-51-36(49)25-15-12-16-41-27(18)25/h9-16,18-19,26,28-33,46,50H,17H2,1-8H3/t18?,19?,26- 811.27 44575771 CHEMBL444119 BXGC0045835 Myrtucommulone D C38H52O9 MHILVBADXLEDOF-HIYQAEMOSA-N CC([C@@H]1c2c3OC4=C([C@@H](c3c(c(c2O[C@]2([C@H]1C(O)C(C)(C)C(=O)C2(C)C)O)C(=O)C(C)C)O)C(C)C)C(=O)C(C(=O)C4(C)C)(C)C)C InChI=1S/C38H52O9/c1-15(2)18-20-26(40)23(25(39)17(5)6)28-21(27(20)46-31-22(18)29(41)34(7,8)32(43)36(31,11)12)19(16(3)4)24-30(42)35(9,10)33(44)37(13,14)38(24,45)47-28/h15-19,24,30,40,42,45H,1-14H3/t18-,19-,24-,30?,38+/m1/s1 (4aS,8R,14S,14aR)-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione 652.36 44587063 CHEMBL444217 BXGC0045836 rhamnustrioside undecaaacetate C55H62O30 PIXQTGRCIQLCRK-CAALHEBVSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)OC(=O)C)c1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C55H62O30/c1-21-42(73-25(5)58)47(77-29(9)62)50(85-54-51(80-32(12)65)48(78-30(10)63)43(22(2)70-54)74-26(6)59)53(69-21)68-20-39-45(75-27(7)60)49(79-31(11)64)52(81-33(13)66)55(84-39)82-35-16-14-34(15-17-35)44-46(76-28(8)61)41(67)40-37(72-24(4)57)18- 1202.33 44584474 CHEMBL444447 BXGC0045837 n.a C38H66O7 FJNAHVKQVREHDF-VUODRKSTSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H]1OCO[C@@H](CC1)[C@@H]1CC[C@H](O1)CCCCCCCC1=C[C@@H](OC1=O)C)O InChI=1S/C38H66O7/c1-3-4-5-6-7-8-9-10-14-17-20-32(39)33-23-26-37(45-33)35-25-24-34(41-28-42-35)36-22-21-31(44-36)19-16-13-11-12-15-18-30-27-29(2)43-38(30)40/h27,29,31-37,39H,3-26,28H2,1-2H3/t29-,31+,32+,33+,34-,35+,36-,37+/m0/s1 634.48 10627838 CHEMBL444465 BXGC0045838 Kadcoccilactone I C31H44O10 QWSVMFDDOBRKPA-JGLPIVIXSA-N CC(=O)O[C@H]1C[C@H]2[C@@]3([C@@]1(C)[C@@H]1[C@H](O)C[C@@H]4[C@@]5(C[C@@]1(O)CC3)OC(=O)C[C@H]5OC4(C)C)O[C@@H]([C@H]2C)C1CC(C(=O)O1)C InChI=1S/C31H44O10/c1-14-9-19(38-26(14)35)24-15(2)17-10-21(37-16(3)32)28(6)25-18(33)11-20-27(4,5)39-22-12-23(34)40-30(20,22)13-29(25,36)7-8-31(17,28)41-24/h14-15,17-22,24-25,33,36H,7-13H2,1-6H3/t14?,15-,17+,18+,19?,20-,21-,22+,24-,25-,28+,29-,30+,31-/m0/s 576.29 44567836 CHEMBL444702 BXGC0045839 Guttiferone H C38H50O6 IIOQLCJBRQEPIR-UHFFFAOYSA-N CC(=CCC12C(=O)C(=C(C3(C1=O)CC(C)(C)C(CCC3C(C2(C)C)CC=C(C)C)C(=C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-21(2)11-13-26-27-15-14-25(23(5)6)35(7,8)20-37(27)32(42)30(31(41)24-12-16-28(39)29(40)19-24)33(43)38(34(37)44,36(26,9)10)18-17-22(3)4/h11-12,16-17,19,25-27,39-40,42H,5,13-15,18,20H2,1-4,6-10H3 602.36 CHEMBL444720 BXGC0045840 reticulatacin C37H68O5 BDGWQMLWIGDEKO-TZYWOTFASA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31?,33-,34-,35-,36-/m0/s1 592.51 10438442 CHEMBL444743 BXGC0045841 Kadcoccilactone D C30H40O7 DIHUZAOBXDBVJR-LVRUNCTKSA-N O=CO[C@@]12CC[C@]3(C(=CC[C@H]3[C@@H]([C@@H]3CC=C(C(=O)O3)C)C)[C@@H]2CC[C@@H]2[C@@]3(C1)OC(=O)C[C@H]3OC2(C)C)C InChI=1S/C30H40O7/c1-17-6-10-22(35-26(17)33)18(2)19-7-8-20-21-9-11-23-27(3,4)36-24-14-25(32)37-30(23,24)15-29(21,34-16-31)13-12-28(19,20)5/h6,8,16,18-19,21-24H,7,9-15H2,1-5H3/t18-,19-,21-,22-,23-,24+,28+,29-,30+/m0/s1 512.28 24970758 CHEMBL444777 BXGC0045842 Demethylteuicausine C40H44N4O3 XHINMKYMJPJTSG-PVXICEHHSA-N COC(=O)C1=C2Nc3c([C@@]42[C@H]2C(C1)(CC)C=CCN2CC4)cc(c(c3)O)C1C[C@@]2(CC)C=CCN3[C@H]2c2n1c1ccccc1c2CC3 InChI=1S/C40H44N4O3/c1-4-38-13-8-16-42-18-12-25-24-10-6-7-11-30(24)44(33(25)35(38)42)31(23-38)26-20-28-29(21-32(26)45)41-34-27(36(46)47-3)22-39(5-2)14-9-17-43-19-15-40(28,34)37(39)43/h6-11,13-14,20-21,31,35,37,41,45H,4-5,12,15-19,22-23H2,1-3H3/t31?,35-,37 628.34 5316526 BXGC0045843 taxine II C37H49NO9 UJARNTWLSVMUJF-HHNKTFFCSA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=O)C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)C InChI=1S/C37H49NO9/c1-20-28(42)18-26-33(44-22(3)39)32-21(2)29(47-30(43)19-27(38(9)10)25-14-12-11-13-15-25)16-17-37(32,8)35(46-24(5)41)34(45-23(4)40)31(20)36(26,6)7/h11-15,26-27,29,32-35H,2,16-19H2,1,3-10H3/t26-,27+,29-,32-,33+,34+,35-,37+/m0/s1 651.34 21575025 CHEMBL445025 BXGC0045844 Dipotassium rabdosiin C36H30O16.2K YYHRLIRLQRUSRG-CFHFNVEYSA-L OC(=O)[C@H](OC(=O)C1=Cc2cc(O)c(cc2[C@H](C1C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)[O-])c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)[O-].[K+].[K+] InChI=1S/C36H30O16.2K/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16;;/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48);;/q;2*+1/p-2/t29-, 716.14 5316937 CHEMBL445198 BXGC0045845 caseamembrin M C33H48O9 AELPJSZDZHHLQC-JUVNTAARSA-N CCCC(=O)O[C@@H]1C[C@H](C)[C@]([C@@H]2[C@@]31[C@@H](OC(=O)C)O[C@H](C3=C[C@H](C2)OC(=O)C(CC)C)OC(=O)C)(C)CCC(=C)C=C InChI=1S/C33H48O9/c1-10-13-28(36)41-27-16-21(6)32(9,15-14-19(4)11-2)26-18-24(40-29(37)20(5)12-3)17-25-30(38-22(7)34)42-31(33(25,26)27)39-23(8)35/h11,17,20-21,24,26-27,30-31H,2,4,10,12-16,18H2,1,3,5-9H3/t20?,21-,24+,26+,27+,30+,31-,32-,33-/m0/s1 588.33 6326338 CHEMBL445213 BXGC0045846 (2R,6S)-2-(4-Hydroxyphenyl)-6-[2-(4-Hydroxyphenyl)Ethyl]Oxane-3,4-Diol C19H22O5 RBJGEWFAPDFFEA-MKCYZYCBSA-N Oc1ccc(cc1)CC[C@H]1CC(O)C([C@H](O1)c1ccc(cc1)O)O InChI=1S/C19H22O5/c20-14-6-1-12(2-7-14)3-10-16-11-17(22)18(23)19(24-16)13-4-8-15(21)9-5-13/h1-2,4-9,16-23H,3,10-11H2/t16-,17?,18?,19+/m0/s1 (2R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-3,4-diol 330.15 44584769 CHEMBL445534 BXGC0045847 10-deacetyltaxol 2',7-diacetate C49H53NO15 TYGGBZFXLTZBPR-XOVTVWCYSA-N CC(=O)O[C@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)OC(=O)C)OC(=O)C InChI=1S/C49H53NO15/c1-26-33(63-45(58)39(62-28(3)52)37(30-17-11-8-12-18-30)50-43(56)31-19-13-9-14-20-31)24-49(59)42(64-44(57)32-21-15-10-16-22-32)40-47(7,41(55)38(54)36(26)46(49,5)6)34(61-27(2)51)23-35-48(40,25-60-35)65-29(4)53/h8-22,33-35,37-40,42,54,59H 895.34 44593345 CHEMBL445692 BXGC0045848 n.a C39H68O5 MQGBAQLIFKSMEM-YIEDHNAISA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11+,14-12-,19-17+,20-18- 616.51 44584138 CHEMBL445705 BXGC0045849 javoricin formal C36H64O7 LAAZBSDOLUOJBG-SNBOQNFJSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H]1OCO[C@@H](CC1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O InChI=1S/C36H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-32(38)33-23-24-35(43-33)34-22-21-31(40-27-41-34)19-16-13-11-12-15-18-30(37)26-29-25-28(2)42-36(29)39/h25,28,30-35,37-38H,3-24,26-27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+/m0/s1 608.47 10603759 CHEMBL445720 BXGC0045850 n.a C33H52N2O JSCQAKFYDNDOCI-BKGYVUQHSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C(=O)CCc1ccccc1)C)C)C InChI=1S/C33H52N2O/c1-23(34(4)5)28-15-16-29-27-14-13-25-22-26(18-20-32(25,2)30(27)19-21-33(28,29)3)35(6)31(36)17-12-24-10-8-7-9-11-24/h7-11,23,25-30H,12-22H2,1-6H3/t23-,25-,26-,27-,28+,29-,30-,32-,33+/m0/s1 492.41 10097199 CHEMBL446204 BXGC0045851 n.a C40H50O6 LLVXKHLVRMNFCL-BDKOTJNPSA-N CC1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@@H](C3)C(=C1)COC1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2)C InChI=1S/C40H50O6/c1-38(2)12-4-13-39(3)35(38)11-14-40-19-27(7-10-36(39)40)29(20-40)22-42-37-30(16-26-6-9-32-34(18-26)46-24-44-32)28(21-41-37)15-25-5-8-31-33(17-25)45-23-43-31/h5-6,8-9,17-18,20,27-28,30,35-37H,4,7,10-16,19,21-24H2,1-3H3/t27-,28-,30+,35+,36 626.36 24970695 CHEMBL446210 BXGC0045852 Uncarinic Acid C C40H56O6 CEDIUSJLGQLBRO-ARAGGUTRSA-N COc1cc(/C=C/C(=O)C[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)ccc1O InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45)/b10-8+/t24-,25+,31+,32-,33+,34+,37 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 632.41 44583694 CHEMBL446274 BXGC0045853 Cerebroside 5 C42H79NO9 BLFKVICPDXPVLY-DVYLDPIQSA-N CCCCCCCCCCCCCCCCC(C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/ 741.58 10169278 CHEMBL446472 BXGC0045854 2-Ethyl-5-hydroxy-7-methoxychromone C12H12O4 OCZDBBLBUHBUAH-UHFFFAOYSA-N CCc1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C12H12O4/c1-3-7-4-9(13)12-10(14)5-8(15-2)6-11(12)16-7/h4-6,14H,3H2,1-2H3 220.07 10966034 CHEMBL446501 BXGC0045855 n.a C44H70O8 ROGMOVZUSCCKTE-AHSRYKPQSA-N OC[C@@]12[C@@H](OC(=O)C(C)C)[C@H](OC(=O)/C=C(\CCC=C(C)C)/C)C(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2([C@H]([C@H]1O)O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C44H70O8/c1-25(2)14-13-15-27(5)22-33(47)51-36-37(52-38(50)26(3)4)44(24-45)29(23-39(36,6)7)28-16-17-31-41(10)20-19-32(46)40(8,9)30(41)18-21-42(31,11)43(28,12)34(48)35(44)49/h14,16,22,26,29-32,34-37,45-46,48-49H,13,15,17-21,23-24H2,1-12H3/b27-22-/t 726.51 16099384 CHEMBL446535 BXGC0045856 thalifaberidine C39H44N2O8 ASHXFBBPKYCWEY-VMPREFPWSA-N COc1cc2c(c(c1O)Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1cc(OC)c(c3)O)C[C@H]1c3c2c(OC)c(c(c3CCN1C)OC)OC InChI=1S/C39H44N2O8/c1-40-14-12-22-17-30(42)31(44-3)19-25(22)28(40)16-21-8-10-23(11-9-21)49-36-27-18-29-33-24(13-15-41(29)2)37(46-5)39(48-7)38(47-6)34(33)26(27)20-32(45-4)35(36)43/h8-11,17,19-20,28-29,42-43H,12-16,18H2,1-7H3/t28-,29-/m0/s1 668.31 157828 CHEMBL446572 BXGC0045857 uvaol-3beta-yl-caffeate C39H56O6 HVTRDYCUOUZNAP-XVVDDNTPSA-N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)OC(=O)/C=C/c3ccc(c(c3)O)O)[C@@H]2[C@H]([C@@H](C[C@H]1O)C)C)C InChI=1S/C39H56O6/c1-23-20-31(43)39(22-40)19-18-37(6)26(34(39)24(23)2)10-12-30-36(5)16-15-32(35(3,4)29(36)14-17-38(30,37)7)45-33(44)13-9-25-8-11-27(41)28(42)21-25/h8-11,13,21,23-24,29-32,34,40-43H,12,14-20,22H2,1-7H3/b13-9+/t23-,24+,29+,30-,31-,32+,34+,36 620.41 44575772 CHEMBL446603 BXGC0045858 withaphysalin O C30H40O7 KBKOFWYPSMINIY-MCRWPRFKSA-N CCOC1O[C@@]([C@@H]2[C@@]31CC[C@H]1[C@H]([C@@H]3CC2)C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(C)[C@H]1CC(=C(C(=O)O1)C)C InChI=1S/C30H40O7/c1-6-34-26-29-12-11-18-17(14-24-30(36-24)22(32)10-9-21(31)27(18,30)4)19(29)7-8-20(29)28(5,37-26)23-13-15(2)16(3)25(33)35-23/h9-10,17-20,22-24,26,32H,6-8,11-14H2,1-5H3/t17-,18+,19+,20-,22+,23-,24-,26?,27+,28-,29-,30-/m1/s1 512.28 10436447 CHEMBL446747 BXGC0045859 n.a C42H79NO9 BLFKVICPDXPVLY-RROCYFHJSA-N CCCCCCCCCCCCCCCCC(C(=N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20-,30-28+/ 741.58 44584190 CHEMBL446983 BXGC0045860 Scortechinone R C34H40O10 HNSYUDVBSKCUEM-HKNCZPPTSA-N CO[C@]12C=C3C(=O)c4c(O[C@@]53[C@H](C1)C(O[C@@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c1c(c(c4O)CC(C(=C)C)O)O[C@@H](C1(C)C)C InChI=1S/C34H40O10/c1-15(2)20(35)12-18-24(36)22-25(37)19-13-32(41-9)14-21-31(7,8)44-33(29(32)40,11-10-16(3)28(38)39)34(19,21)43-27(22)23-26(18)42-17(4)30(23,5)6/h10,13,17,20-21,35-36H,1,11-12,14H2,2-9H3,(H,38,39)/b16-10-/t17-,20?,21-,32-,33-,34+/m1/s1 608.26 44559271 CHEMBL447070 BXGC0045861 lupan-3beta-caffeate C39H58O4 GNSBJLIUCRFMQF-FIZNNNPCSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(C)C)C)C)C)/C=C/c1ccc(c(c1)O)O InChI=1S/C39H58O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23-24,26-27,30-32,34,40-41H,11,13,15-22H2,1-8H3/b14-10+/t26-,27-,30-,31+,32-,34+,36+,3 590.43 44559221 CHEMBL447162 BXGC0045862 n.a C35H42O8 TXQYRZYWFXMOTA-LNDQYQGUSA-N CC(=O)O[C@@H]1[C@H]2C[C@@H]([C@]3([C@@]1(OC2(C)C)[C@H](C)C[C@@H]([C@@H]3OC(=O)C)OC(=O)c1ccccc1)C)OC/C=C/c1ccccc1 InChI=1S/C35H42O8/c1-22-20-28(42-32(38)26-17-11-8-12-18-26)31(41-24(3)37)34(6)29(39-19-13-16-25-14-9-7-10-15-25)21-27-30(40-23(2)36)35(22,34)43-33(27,4)5/h7-18,22,27-31H,19-21H2,1-6H3/b16-13+/t22-,27-,28+,29+,30-,31+,34-,35-/m1/s1 590.29 44561297 CHEMBL447164 BXGC0045863 n.a C29H34O13 WZPYAAMCBWUTTF-IAONIYDGSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H34O13/c1-12-13(2)39-28(26(35)23(12)32)38-11-21-24(33)25(34)27(36)29(42-21)40-16-8-17(30)22-18(31)10-19(41-20(22)9-16)14-4-6-15(37-3)7-5-14/h4-10,12-13,21,23-30,32-36H,11H2,1-3H3/t12-,13-,21+,23+,24+,25-,26+,27+,28+,29+/m0/s1 590.2 44575349 CHEMBL447376 BXGC0045864 n.a C32H42O8 HHYOEUJLUNLKAH-FDYAJMLISA-N CC(=O)O[C@H]1C=C2[C@H](C=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@@]1(C)CC2)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C)C)OC(=O)C InChI=1S/C32H42O8/c1-16-14-27(40-29(36)17(16)2)32(7,37)25-10-8-20-28-21(12-13-30(20,25)5)31(6)22(15-24(28)39-19(4)34)23(38-18(3)33)9-11-26(31)35/h9,11,15,20-21,23-25,27-28,37H,8,10,12-14H2,1-7H3/t20-,21-,23-,24-,25-,27+,28-,30-,31+,32+/m0/s1 554.29 44567003 CHEMBL447492 BXGC0045865 Dihydrodiscorhabdin C C18H15Br2N3O2 PYSBSZHLMZJQFU-UHFFFAOYSA-N BrC1=CC2(CCNC3=C2C2=NCCc4c2c(C3=O)[nH]c4)C=C(C1O)Br InChI=1S/C18H15Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,16,22-24H,1-4H2 462.95 CHEMBL447553 BXGC0045866 Isopropyl Myristate C17H34O2 AXISYYRBXTVTFY-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OC(C)C InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3 propan-2-yl tetradecanoate 270.26 8042 CHEMBL207602 BXGC0045867 n.a C42H40O21.K.Na FKGADXLCCJYOLT-QZDWXOJISA-L OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C=C(C([C@@H]3c2ccc(c(c2)O)O)C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)[O-])C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)[O-])[C@@H]([C@H]([C@@H]1O)O)O.[Na+].[K+] InChI=1S/C42H40O21.K.Na/c43-15-32-35(51)36(52)37(53)42(63-32)62-29-14-20-19(13-28(29)50)11-21(40(58)60-30(38(54)55)9-16-1-4-22(44)25(47)7-16)34(33(20)18-3-6-24(46)27(49)12-18)41(59)61-31(39(56)57)10-17-2-5-23(45)26(48)8-17;;/h1-8,11-14,30-37,42-53H,9-10,1 878.19 44575679 CHEMBL447613 BXGC0045868 Draconin B C42H62O16 RKZQYSQHBPDHHB-ASZZWXFMSA-N CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)O)C InChI=1S/C42H62O16/c1-17-15-52-42(37(50)31(17)47)18(2)30-28(58-42)14-26-24-9-8-22-12-23(45)13-29(41(22,7)25(24)10-11-40(26,30)6)56-38-35(33(49)27(46)16-51-38)57-39-36(55-21(5)44)34(54-20(4)43)32(48)19(3)53-39/h8,18-19,23-39,45-50H,1,9-16H2,2-7H3/t18-,19-, 822.4 10930857 CHEMBL447737 BXGC0045869 n.a C28H32O14 YFVGIJBUXMQFOF-BBVVMKNLSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19-,21-,22-,23+,24+,25+,26-,27-,28-/m1/s1 592.18 44559598 CHEMBL447738 BXGC0045870 n.a C32H42O9 IFQUEPTUVAUUGK-MAGBKWLRSA-N CC(=O)O[C@@H]1[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@]3([C@@H]1O3)[C@H](C=CC2=O)OC(=O)C)C)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C InChI=1S/C32H42O9/c1-15-14-24(40-28(36)16(15)2)31(7,37)21-9-8-19-25-20(12-13-29(19,21)5)30(6)22(35)10-11-23(38-17(3)33)32(30)27(41-32)26(25)39-18(4)34/h10-11,19-21,23-27,37H,8-9,12-14H2,1-7H3/t19-,20-,21-,23-,24+,25-,26+,27+,29-,30-,31+,32+/m0/s1 570.28 44567004 CHEMBL447745 BXGC0045871 n.a C35H44O17 DAVSWEXXVXXTSA-VLTOYACXSA-N COc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)C)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)cc(c2c(=O)c1)O InChI=1S/C35H44O17/c1-13-14(2)47-33(30(43)25(13)38)46-12-23-27(40)29(42)32(52-34-31(44)28(41)26(39)15(3)48-34)35(51-23)49-18-9-19(36)24-20(37)11-21(50-22(24)10-18)16-5-7-17(45-4)8-6-16/h5-11,13-15,23,25-36,38-44H,12H2,1-4H3/t13-,14-,15-,23+,25+,26-,27+,28 736.26 44575351 CHEMBL448038 BXGC0045872 calamistrin F C37H66O7 ORSYGIAIOCQPJE-OKFJYEHJSA-N CCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCC(CCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-9-7-8-10-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30?,31-,32+,33+,34+,35+,36+/m0/s1 622.48 44558949 CHEMBL448171 BXGC0045873 muricin A C35H64O7 HHCQNIINSIODRY-PSSGGVRLSA-N CCCCCC(C(CCCCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-13-20-31(37)32(38)21-16-11-12-17-22-33(39)34-24-23-30(42-34)19-15-10-8-6-5-7-9-14-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31?,32?,33+,34+/m0/s1 596.47 44566988 CHEMBL448181 BXGC0045874 3-undecylresorcinol C17H28O2 NLMBOMZCRKYRNI-UHFFFAOYSA-N CCCCCCCCCCCOc1cccc(c1)O InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-14-19-17-13-11-12-16(18)15-17/h11-13,15,18H,2-10,14H2,1H3 264.21 44559529 CHEMBL448186 BXGC0045875 2-benzyl-5,7-dimethoxy-chromen-4-one C18H16O4 NIZKWTZIDYBYTA-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)Cc1ccccc1 InChI=1S/C18H16O4/c1-20-13-10-16(21-2)18-15(19)9-14(22-17(18)11-13)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3 296.1 10902532 CHEMBL448214 BXGC0045876 Kadcoccilactone C C30H44O7 HHTXECUEDFYGHX-NAQFNSOCSA-N OC[C@]12CC[C@H]([C@@]2(C)CC[C@]2([C@H]1CC[C@@H]1[C@@]3(C2)OC(=O)C[C@H]3OC1(C)C)O)[C@@H]([C@@H]1CC=C(C(=O)O1)C)C InChI=1S/C30H44O7/c1-17-6-7-20(35-25(17)33)18(2)19-10-11-28(16-31)22-9-8-21-26(3,4)36-23-14-24(32)37-30(21,23)15-29(22,34)13-12-27(19,28)5/h6,18-23,31,34H,7-16H2,1-5H3/t18-,19-,20-,21-,22-,23+,27+,28+,29-,30+/m0/s1 516.31 24970812 CHEMBL448238 BXGC0045877 arianacin formal C36H64O7 LAAZBSDOLUOJBG-NRLBRZFASA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H]1OCO[C@H](CC1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O InChI=1S/C36H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-32(38)33-23-24-35(43-33)34-22-21-31(40-27-41-34)19-16-13-11-12-15-18-30(37)26-29-25-28(2)42-36(29)39/h25,28,30-35,37-38H,3-24,26-27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+/m0/s1 608.47 10675223 CHEMBL448493 BXGC0045878 1-Acetylbisindigotin C34H20N4O3 JOHUUDIFIYMXHW-GCUVURNUSA-N CC(=O)N1c2ccccc2C(=O)/C/1=C\1/N=c2c(=C1c1c([nH]c3c1cccc3)C1=Nc3c(C1=O)cccc3)cccc2 InChI=1S/C34H20N4O3/c1-18(39)38-26-17-9-5-13-22(26)34(41)32(38)30-28(20-11-3-7-15-24(20)36-30)27-19-10-2-6-14-23(19)35-29(27)31-33(40)21-12-4-8-16-25(21)37-31/h2-17,35H,1H3/b32-30- 532.15 135497157 CHEMBL448563 BXGC0045879 Taxinine M C35H42O14 YGDMNNDIKAOMNZ-BNOVIZBYSA-N CC(=O)O[C@@H]1C2CC(=O)[C@@]3([C@]([C@]2(C)CO3)(O)[C@H]([C@@H]([C@]2([C@H]1C(=C)[C@@H](O)C[C@@H]2OC(=O)C)COC(=O)c1ccccc1)OC(=O)C)OC(=O)C)C InChI=1S/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3/t23?,24-,26-,27-,28+,29-,30-,32+,33+,34+, 686.26 44576028 CHEMBL448698 BXGC0045880 n.a C40H42O11 JNPRYLRSUGGPNQ-BOFUGFRFSA-N CC(=O)O[C@H]1C[C@@H](COC(=O)c2ccccc2)[C@@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C InChI=1S/C40H42O11/c1-24(41)47-31-21-29(23-46-35(43)26-15-9-6-10-16-26)40-33(50-37(45)28-19-13-8-14-20-28)30(38(3,4)51-40)22-32(39(40,5)34(31)48-25(2)42)49-36(44)27-17-11-7-12-18-27/h6-20,29-34H,21-23H2,1-5H3/t29-,30+,31-,32-,33+,34-,39+,40+/m0/s1 698.27 44585542 CHEMBL448758 BXGC0045881 n.a C38H58O8 UHCYBXRFSQMBQD-YUUUWBKSSA-N CC(=O)OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)OC(=O)C)(C)CC=C1[C@H]3[C@@H](OC(=O)C)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C InChI=1S/C38H58O8/c1-21(2)27-18-29(45-24(5)41)33-37(11)15-12-26-32(36(37,10)16-17-38(27,33)20-43-22(3)39)28(44-23(4)40)19-30-34(7,8)31(46-25(6)42)13-14-35(26,30)9/h12,21,27-33H,13-20H2,1-11H3/t27-,28-,29+,30-,31-,32-,33+,35+,36-,37+,38+/m0/s1 642.41 21629624 CHEMBL448937 BXGC0045882 (2R,4As,6Ar,6Ar,6Br,8Ar,10S,12Ar,14Bs)-10-Hydroxy-6A-[(Z)-4-(4-Hydroxy-3-Methoxyphenyl)-2-Oxobut-3-Enyl]-2,6B,9,9,12A-Pentamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-4A-Carboxylic Acid C39H54O6 XPFZMNVQNXAVPE-SLRGQNDKSA-N COc1cc(/C=C\C(=O)C[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C[C@@H](CC4)C)C(=O)O)ccc1O InChI=1S/C39H54O6/c1-24-13-18-38(34(43)44)19-20-39(23-26(40)9-7-25-8-11-29(41)30(22-25)45-6)27(28(38)21-24)10-12-32-36(4)16-15-33(42)35(2,3)31(36)14-17-37(32,39)5/h7-11,22,24,28,31-33,41-42H,12-21,23H2,1-6H3,(H,43,44)/b9-7-/t24-,28+,31+,32-,33+,36+,37-,38 (2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-2,6b,9,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 618.39 44583701 CHEMBL449066 BXGC0045883 Annoreticuin-9-one C35H62O7 QCICHLFBIUXRKT-YJWYFJGCSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCC(=O)CCCCC(CC1=CC(OC1=O)C)O)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27?,30?,31-,32-,33-,34-/m0/s1 594.45 44584478 CHEMBL449247 BXGC0045884 Wilfordine C43H49NO19 XQDBHSNYTFRCNJ-OURLNJDISA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2, 883.29 442556 CHEMBL449308 BXGC0045885 methyl 3alpha-acetoxy-27-hydroxylup-20(29)-en-24-oate C33H52O5 OZFWHMKAQGWDTK-RPSYARDLSA-N COC(=O)[C@@]1(C)[C@@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(CO)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)OC(=O)C InChI=1S/C33H52O5/c1-20(2)22-11-14-29(4)17-18-33(19-34)23(27(22)29)9-10-24-30(5)15-13-26(38-21(3)35)32(7,28(36)37-8)25(30)12-16-31(24,33)6/h22-27,34H,1,9-19H2,2-8H3/t22-,23+,24+,25+,26+,27+,29+,30+,31+,32+,33-/m0/s1 528.38 44575408 50259883 CHEMBL449310 BXGC0045886 isoannonacinone C35H62O7 LAURKABBYLWMNU-XEGZBDPNSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCC(=O)CCCCCC1OC(=O)C(C1)CC(=O)C)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3/t28?,30?,31-,32-,33-,34-/m0/s1 594.45 44584483 CHEMBL449496 BXGC0045887 Kadcoccilactone H C31H44O10 TYIFGMPLIUCLBI-YJYPTXDDSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)O[C@H]3[C@]2(C[C@@]2([C@@H]1[C@@]1(C)[C@@H](O)C[C@H]4[C@]1(CC2)O[C@@H]([C@H]4C)C1CC(C(=O)O1)C)O)OC(=O)C3 InChI=1S/C31H44O10/c1-14-9-18(38-26(14)35)24-15(2)17-10-21(33)28(6)25-19(37-16(3)32)11-20-27(4,5)39-22-12-23(34)40-30(20,22)13-29(25,36)7-8-31(17,28)41-24/h14-15,17-22,24-25,33,36H,7-13H2,1-6H3/t14?,15-,17+,18?,19+,20-,21-,22+,24-,25-,28+,29-,30+,31-/m0/s 576.29 44567835 CHEMBL449620 BXGC0045888 cis-annonacin formal C35H62O7 CVTBDMFBFBIITE-RLWOUWICSA-N CCCCCCCCCCCC[C@@H]1OCO[C@@H]([C@H]2O[C@H]1CC2)CCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-20-31-33-22-23-34(42-33)32(40-26-39-31)21-16-19-29(36)17-13-12-14-18-30(37)25-28-24-27(2)41-35(28)38/h24,27,29-34,36-37H,3-23,25-26H2,1-2H3/t27-,29+,30+,31-,32+,33-,34-/m0/s1 594.45 44584240 CHEMBL449783 BXGC0045889 calamistrin C C37H68O6 JOHOCUBTTQAHLI-URCADZRVSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(CCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H68O6/c1-3-4-5-6-7-12-15-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-19-24-32(38)23-18-14-11-9-8-10-13-17-22-31-29-30(2)42-37(31)41/h29-30,32-36,38-40H,3-28H2,1-2H3/t30-,32?,33+,34+,35+,36+/m0/s1 608.5 10483849 CHEMBL449866 BXGC0045890 Balanophotannin F C28H24O17 ZOLLYZCOBHDSOG-QUKFQQCQSA-N O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c4c3[C@H]([C@@H](C(=O)O[C@H]2[C@@H]([C@H]1O)O)CC(=O)O)C(=O)O4)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C28H24O17/c29-12-3-1-9(5-13(12)30)2-4-17(34)43-28-22(37)21(36)23-15(42-28)8-41-25(38)10-6-14(31)20(35)24-18(10)19(27(40)45-24)11(7-16(32)33)26(39)44-23/h1-6,11,15,19,21-23,28-31,35-37H,7-8H2,(H,32,33)/b4-2+/t11-,15+,19-,21+,22+,23+,28-/m0/s1 632.1 24862009 CHEMBL449893 BXGC0045891 3Beta-O-[Beta-D-Glucopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl] Olean-12-En-28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl] Ester C65H106O31 ZIQABFLRIOOAGP-MQHLRMBESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@H]5OC[C@@H]([C@@H]([C@H]5O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H InChI=1S/C65H106O31/c1-25-36(70)39(73)44(78)55(87-25)94-51-30(21-67)89-53(47(81)42(51)76)86-24-32-38(72)41(75)46(80)58(91-32)96-59(84)65-17-15-60(2,3)19-27(65)26-9-10-34-62(6)13-12-35(61(4,5)33(62)11-14-64(34,8)63(26,7)16-18-65)92-54-49(83)50(28(69)23-85- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S,6R)-3,4- 1382.67 44585662 CHEMBL449916 BXGC0045892 Atractylochromene C17H22O2 OBBCGWKGCBJQIW-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)c(C)cc(c2)O)C InChI=1S/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-11-15(18)10-13(3)16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3 2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol 258.16 10244247 50259939 CHEMBL450070 BXGC0045893 goniothalamicin formal C36H64O7 SDKARZPCUWBYQS-SNBOQNFJSA-N CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H]1OCO[C@@H](CC1)CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O InChI=1S/C36H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-32(38)33-23-24-35(43-33)34-22-21-31(40-27-41-34)19-16-14-15-18-30(37)26-29-25-28(2)42-36(29)39/h25,28,30-35,37-38H,3-24,26-27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+/m0/s1 608.47 11758418 CHEMBL450349 BXGC0045894 n.a C32H52O8 VWRNZYJHXBUFDH-SEBVRYOYSA-N CO[C@H]1C[C@@H](C)[C@H]2[C@@H](O1)C[C@@]1([C@]2(C)CC[C@@]23[C@H]1C[C@H](O)[C@@H]1[C@]3(C2)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)C InChI=1S/C32H52O8/c1-16-11-22(37-6)39-19-13-30(5)20-12-17(33)26-28(2,3)21(40-27-25(36)24(35)18(34)14-38-27)7-8-32(26)15-31(20,32)10-9-29(30,4)23(16)19/h16-27,33-36H,7-15H2,1-6H3/t16-,17+,18-,19+,20+,21+,22-,23+,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1 564.37 44587006 CHEMBL450438 BXGC0045895 Scortechinone S C35H44O11 URNSFYRCKOZPSO-IHPUXMNESA-N CO[C@H]1[C@@H]2C(=O)c3c(O[C@]42[C@]2(C(=O)[C@]1(OC)C[C@@H]4C(O2)(C)C)C/C=C(\C(=O)O)/C)c1c(c(c3O)CC(C(=C)C)O)O[C@@H](C1(C)C)C InChI=1S/C35H44O11/c1-15(2)19(36)13-18-24(37)21-25(38)22-28(42-9)33(43-10)14-20-32(7,8)46-34(30(33)41,12-11-16(3)29(39)40)35(20,22)45-27(21)23-26(18)44-17(4)31(23,5)6/h11,17,19-20,22,28,36-37H,1,12-14H2,2-10H3,(H,39,40)/b16-11-/t17-,19?,20-,22+,28+,33+,34 640.29 44559272 CHEMBL450478 BXGC0045896 Mimengoside G C47H76O16 NBOLTJBFBQWADJ-IQWBYJDBSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3=CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C47H76O16/c1-23-31(52)38(63-40-35(56)33(54)37(27(19-48)60-40)62-39-34(55)32(53)26(51)20-58-39)36(57)41(59-23)61-30-11-12-43(4)28(44(30,5)21-49)10-13-46(7)29(43)9-8-24-25-18-42(2,3)14-16-47(25,22-50)17-15-45(24,46)6/h8-9,23,25-28,30-41,48-57H,10-2 (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8aS,12aS,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(h 896.51 44566641 CHEMBL450550 BXGC0045897 n.a C34H54O4 WWKHBJFZCNVMHO-FMJBZOEDSA-N CC(=O)OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)(C)C)OC(=O)C InChI=1S/C34H54O4/c1-21(2)24-12-15-31(7)18-19-32(8)25(29(24)31)10-11-27-33(32,9)16-13-26-30(5,6)28(38-23(4)36)14-17-34(26,27)20-37-22(3)35/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27-,28-,29+,31+,32+,33+,34+/m0/s1 526.4 11734120 CHEMBL450718 BXGC0045898 n.a C44H50O10 NEONKXWOPFGSRC-JKLVBJNOSA-N O=C(O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)/C=C/c1ccccc1)C)/C=C/c1ccccc1 InChI=1S/C44H50O10/c1-26-34(53-36(48)21-19-31-15-11-9-12-16-31)23-24-44(8)39(26)40(50-28(3)45)33-25-35(54-37(49)22-20-32-17-13-10-14-18-32)27(2)38(43(33,6)7)41(51-29(4)46)42(44)52-30(5)47/h9-22,33-35,39-42H,1,23-25H2,2-8H3/b21-19+,22-20+/t33-,34-,35-,39-, 738.34 44566209 CHEMBL450811 BXGC0045899 Symplocososide Y C63H94O23 UJFRKAOKBZHQTO-JKVFELHRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C/c2ccccc2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)OC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@ InChI=1S/C63H94O23/c1-11-30(2)54(77)86-53-52(83-41(69)20-17-32-15-13-12-14-16-32)58(4,5)25-34-33-18-19-39-60(8)23-22-40(59(6,7)38(60)21-24-61(39,9)62(33,10)50(75)51(76)63(34,53)29-67)82-57-49(85-56-46(74)44(72)42(70)35(26-64)79-56)48(78-31(3)68)47(37(28-6 [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4-acetyloxy-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydr 1218.62 44566496 CHEMBL451013 BXGC0045900 n.a C35H44O8 CNERBWCJPZWZQV-AXQMGPIESA-N CCCCO[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)c1ccccc1)OC2(C)C InChI=1S/C35H44O8/c1-7-8-21-39-28-27-29(40-23(3)36)35(43-33(27,4)5)22(2)19-20-26(41-31(37)24-15-11-9-12-16-24)34(35,6)30(28)42-32(38)25-17-13-10-14-18-25/h9-18,22,26-30H,7-8,19-21H2,1-6H3/t22-,26+,27-,28-,29-,30-,34+,35-/m1/s1 592.3 44561174 CHEMBL451047 BXGC0045901 4OHAcPh, i-Penten deriv. C13H16O3 BVZFRLZZCDLQQH-UHFFFAOYSA-N OC(C(=C)C)Cc1cc(ccc1O)C(=O)C InChI=1S/C13H16O3/c1-8(2)13(16)7-11-6-10(9(3)14)4-5-12(11)15/h4-6,13,15-16H,1,7H2,2-3H3 220.11 455699 CHEMBL451274 BXGC0045902 Myrtucommulone I C41H58O9 UCPPOTQBYGVTAX-XTYLUSIZSA-N CCCCCC(=O)c1c(O)c2c(c3c1O[C@@]1(O)[C@H]([C@@H]3C(C)C)C(O)C(C(=O)C1(C)C)(C)C)OC1=C([C@@H]2CC(C)C)C(=O)C(C(=O)C1(C)C)(C)C InChI=1S/C41H58O9/c1-14-15-16-17-22(42)26-29(43)24-21(18-19(2)3)25-32(44)37(6,7)35(46)39(10,11)34(25)49-30(24)27-23(20(4)5)28-33(45)38(8,9)36(47)40(12,13)41(28,48)50-31(26)27/h19-21,23,28,33,43,45,48H,14-18H2,1-13H3/t21-,23-,28-,33?,41+/m1/s1 (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione 694.41 44587065 CHEMBL451375 BXGC0045903 1,3-dilinolenin C39H64O5 BNJWNDPSWUOBCU-PRQTYVEHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C/C=C\C=C\CC)O InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-9,11-12,14-15,17-18,20,37,40H,3-4,10,13,16,19,21-36H2,1-2H3/b7-5+,8-6-,11-9-,14-12-,17-15-,20-18- 612.48 44575262 CHEMBL451416 BXGC0045904 n.a C39H54O7 MSZMBCCZDCLCSY-NBWVGYPQSA-N COc1cc(/C=C\C(=O)OC[C@@]2(C)[C@@H](O)CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@H]2CC[C@@]2([C@H]3[C@@H](C)[C@@H](CC2)C)C(=O)O)C)C)ccc1O InChI=1S/C39H54O7/c1-23-13-19-39(35(43)44)20-14-27-26(34(39)24(23)2)9-11-30-36(27,3)17-15-31-37(30,4)18-16-32(41)38(31,5)22-46-33(42)12-8-25-7-10-28(40)29(21-25)45-6/h7-10,12,21,23-24,27,30-32,34,40-41H,11,13-20,22H2,1-6H3,(H,43,44)/b12-8-/t23-,24+,27-,30 634.39 44584521 CHEMBL451454 BXGC0045905 isoannoreticuin C35H64O7 FGLYVGRJXTUDRE-LVBQAKHDSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCC(CCCCC1CC(C(=O)O1)CC(=O)C)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28?,29?,30?,31-,32-,33-,34-/m0/s1 596.47 44584477 CHEMBL451459 BXGC0045906 Octahydroxanthochymol C38H58O6 WBWTVOZROFWACX-AKAMJVKKSA-N CC(CC[C@@]12C(=O)C(=C([C@](C1=O)(C[C@H](C(C)C)CCC(C)C)C[C@@H](C2(C)C)CCC(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H58O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h14,16,19,22-25,27-28,39-40,42H,11-13,15,17-18,20-21H2,1-10H3/t27-,28+,37+,38-/m1/s1 610.42 CHEMBL451601 BXGC0045907 Squafosacin C C35H64O6 GVOIUHBESPKKAN-GCIOFLGLSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(CCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-13-18-23-31(37)33-25-26-34(41-33)32(38)24-19-14-17-22-30(36)21-16-12-10-9-11-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30?,31+,32+,33+,34+/m0/s1 (2S)-4-[(15R)-9,15-dihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one 580.47 44577071 CHEMBL451622 BXGC0045908 n.a C36H58O6 PTKMWQFUPJEOER-UTAJMZNMSA-N O[C@H]1[C@@H]2OC(C)(C)OC[C@@]32[C@@H]2OC(O[C@@H]2[C@@]2(C(=CC[C@H]4[C@@]2(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O)[C@@H]3CC1(C)C)C)(C)C InChI=1S/C36H58O6/c1-29(2)18-21-20-12-13-23-33(9)16-15-24(37)30(3,4)22(33)14-17-34(23,10)35(20,11)27-28(42-32(7,8)41-27)36(21)19-39-31(5,6)40-26(36)25(29)38/h12,21-28,37-38H,13-19H2,1-11H3/t21-,22-,23+,24-,25-,26-,27-,28+,33-,34+,35-,36+/m0/s1 586.42 44559566 CHEMBL451943 BXGC0045909 n.a C38H66O8 IDBFNVNFHAFMAX-SREJVNAZSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H]1OCO[C@@H](CC1)[C@@H]1CC[C@H](O1)CCCCC[C@H]1OC(=O)C(C1)CC(=O)C)O InChI=1S/C38H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-32(40)33-21-24-37(46-33)35-23-22-34(42-27-43-35)36-20-19-30(44-36)16-13-12-14-17-31-26-29(25-28(2)39)38(41)45-31/h29-37,40H,3-27H2,1-2H3/t29?,30-,31-,32-,33-,34+,35-,36+,37-/m1/s1 650.48 10580116 CHEMBL451951 BXGC0045910 Garcinianone A C28H32O6 FZFFGBOPCQADGY-VCHYOVAHSA-N C/C(=C\CC1(CC=C(C)C)C(=O)C(=Cc2c1c(=O)c1c(o2)cc(cc1O)O)O)/CCC=C(C)C InChI=1S/C28H32O6/c1-16(2)7-6-8-18(5)10-12-28(11-9-17(3)4)25-23(15-21(31)27(28)33)34-22-14-19(29)13-20(30)24(22)26(25)32/h7,9-10,13-15,29-31H,6,8,11-12H2,1-5H3/b18-10+ 464.22 135470441 CHEMBL452501 BXGC0045911 Garcinianone B C28H32O6 FZFFGBOPCQADGY-ZDLGFXPLSA-N C/C(=C/CC1(CC=C(C)C)C(=O)C(=Cc2c1c(=O)c1c(o2)cc(cc1O)O)O)/CCC=C(C)C InChI=1S/C28H32O6/c1-16(2)7-6-8-18(5)10-12-28(11-9-17(3)4)25-23(15-21(31)27(28)33)34-22-14-19(29)13-20(30)24(22)26(25)32/h7,9-10,13-15,29-31H,6,8,11-12H2,1-5H3/b18-10- 464.22 135442127 CHEMBL452502 BXGC0045912 phaitanthrin B C18H14N2O4 CGMNLIDQBYRXFP-UHFFFAOYSA-N COC(=O)CC1(O)c2nc3ccccc3c(=O)n2c2c1cccc2 InChI=1S/C18H14N2O4/c1-24-15(21)10-18(23)12-7-3-5-9-14(12)20-16(22)11-6-2-4-8-13(11)19-17(18)20/h2-9,23H,10H2,1H3 322.1 24970643 CHEMBL452546 BXGC0045913 7,4'-O-Di-galloyltricetiflavan C29H22O12 VLAANOKIZGGKIT-UHFFFAOYSA-N O=C(Oc1c(O)cc(cc1O)C1CCc2c(O1)cc(cc2O)OC(=O)c1cc(O)c(c(c1)O)O)Oc1ccccc1 InChI=1S/C29H22O12/c30-19-12-17(38-28(36)15-10-20(31)26(35)21(32)11-15)13-25-18(19)6-7-24(40-25)14-8-22(33)27(23(34)9-14)41-29(37)39-16-4-2-1-3-5-16/h1-5,8-13,24,30-35H,6-7H2 562.11 11706751 CHEMBL452635 BXGC0045914 [2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-propyl] Nonadecanoate C40H74O5 PHVWLLRQGNSGAW-MLWYYCKJSA-N CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,41H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18- 634.55 10919289 CHEMBL452985 BXGC0045915 Hyponine B C39H43NO18 IDYGBVODWOLEIF-WLFOVNJHSA-N CC(=O)O[C@H]1[C@@H]2OC(=O)C(C)C(C)c3ncccc3C(=O)OC[C@@]3(O[C@@]4([C@@]2(C)O)[C@]([C@H]1OC(=O)C)(COC(=O)c1ccco1)[C@H](OC(=O)C)C(=O)[C@@H]3[C@H]4OC(=O)C)C InChI=1S/C39H43NO18/c1-17-18(2)33(46)57-31-28(53-19(3)41)32(56-22(6)44)38(16-52-35(48)24-12-10-14-50-24)30(55-21(5)43)27(45)25-29(54-20(4)42)39(38,37(31,8)49)58-36(25,7)15-51-34(47)23-11-9-13-40-26(17)23/h9-14,17-18,25,28-32,49H,15-16H2,1-8H3/t17?,18?,25- 813.25 44583777 CHEMBL453026 BXGC0045916 kazinol Q C30H38O4 QYAYOTREGBICCU-UHFFFAOYSA-N C=CC(c1cc2CCC(Oc2cc1O)c1cc(CC=C(C)C)c(c(c1CC=C(C)C)O)O)(C)C InChI=1S/C30H38O4/c1-8-30(6,7)24-16-20-12-14-26(34-27(20)17-25(24)31)23-15-21(11-9-18(2)3)28(32)29(33)22(23)13-10-19(4)5/h8-10,15-17,26,31-33H,1,11-14H2,2-7H3 462.28 10600152 CHEMBL453275 BXGC0045917 tripfordine B C36H45NO17 VCRRHFSJEWAFJW-LRACBKHPSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4O)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O InChI=1S/C36H45NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(49-18(3)39)29(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(50-19(4)40)28(53-31(16)44)34(8,46)36(35,54-33)27(24)43/h9-10,13,16,24-30,43,46H,11-12,14-15H2,1-8H3/t16?,24-,25-,26+,27-, 763.27 44583868 CHEMBL453463 BXGC0045918 Acovenosigenin A 3-O-Beta-Digitoxopyranoside C29H44O8 TWYWVFKLDXGLSS-XOULAJMSSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@H](O)C[C@@H](C2)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-11-17-4-5-21-20(28(17,3)23(31)12-18)6-8-27(2)19(7-9-29(21,27)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18-,19-,20+,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 520.3 44566913 CHEMBL453482 BXGC0045919 (3R,5R)-1-(3-Methoxy-4-hydroxyphenyl)-7-(4-hydroxyphenyl)-3,5-heptanediol C20H26O5 BFNDWBVORMUOIA-QZTJIDSGSA-N COc1cc(CC[C@H](C[C@@H](CCc2ccc(cc2)O)O)O)ccc1O InChI=1S/C20H26O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,17-18,21-24H,4-5,9-10,13H2,1H3/t17-,18-/m1/s1 346.18 11057115 CHEMBL453499 BXGC0045920 n.a C28H38O6 KZJRSIIHPZNBNU-LEBJBYPVSA-N CC(=O)O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1OC/C=C/c1ccccc1)(C)[C@@H](OC(=O)C)C[C@H](C2)C(O3)(C)C InChI=1S/C28H38O6/c1-18-15-23(32-19(2)29)25(31-14-10-13-21-11-8-7-9-12-21)27(6)24(33-20(3)30)16-22-17-28(18,27)34-26(22,4)5/h7-13,18,22-25H,14-17H2,1-6H3/b13-10+/t18-,22-,23+,24+,25+,27-,28+/m1/s1 470.27 44561173 CHEMBL453595 BXGC0045921 n.a C38H40O22 NSIWKLPIFVEFJV-KYAOWRIJSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]([C@@H]1OC(=O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C38H40O22/c1-14(39)52-26-12-50-37(35(56-18(5)43)32(26)54-16(3)41)51-13-27-31(53-15(2)40)34(55-17(4)42)36(57-19(6)44)38(59-27)60-33-29(49)28-24(48)10-21(45)11-25(28)58-30(33)20-7-8-22(46)23(47)9-20/h7-11,26-27,31-32,34-38,45-48H,12-13H2,1-6H3/t26- 848.2 44584492 CHEMBL453688 BXGC0045922 n.a C18H24O13 JQKKLIRCVDZHKC-NMPWBNDMSA-N OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@@H]1O[C@H](OC(=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H24O13/c19-5-18(27)6-29-17(14(18)25)28-4-10-11(22)12(23)13(24)16(30-10)31-15(26)7-1-2-8(20)9(21)3-7/h1-3,10-14,16-17,19-25,27H,4-6H2/t10-,11-,12+,13-,14+,16+,17-,18-/m0/s1 448.12 44558991 CHEMBL453796 BXGC0045923 n.a C26H36O4 MJGSNPALXVHNAT-RJEOBRGXSA-N CC(=O)O[C@H]1CC[C@H]([C@]23[C@]1(C)[C@@H](OC/C=C/c1ccccc1)C[C@H](C2)C(O3)(C)C)C InChI=1S/C26H36O4/c1-18-13-14-22(29-19(2)27)25(5)23(16-21-17-26(18,25)30-24(21,3)4)28-15-9-12-20-10-7-6-8-11-20/h6-12,18,21-23H,13-17H2,1-5H3/b12-9+/t18-,21-,22+,23+,25+,26+/m1/s1 412.26 44561218 CHEMBL453836 BXGC0045924 n.a C26H36O5 BFDBVGLITSPRSU-UZNBSUMUSA-N CC(=O)O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1O)(C)[C@@H](OC/C=C/c1ccccc1)C[C@H](C2)C(O3)(C)C InChI=1S/C26H36O5/c1-17-14-21(30-18(2)27)23(28)25(5)22(15-20-16-26(17,25)31-24(20,3)4)29-13-9-12-19-10-7-6-8-11-19/h6-12,17,20-23,28H,13-16H2,1-5H3/b12-9+/t17-,20-,21+,22+,23+,25-,26+/m1/s1 428.26 44561219 CHEMBL453837 BXGC0045925 n.a C28H38O7 PRXSAUGKOVQAPK-ARTQGJCPSA-N CC(=O)O[C@H]1[C@@H](O)C[C@H]([C@@]23[C@]1(C)[C@@H](OC/C=C/c1ccccc1)C[C@H]([C@H]3OC(=O)C)C(O2)(C)C)C InChI=1S/C28H38O7/c1-17-15-22(31)25(34-19(3)30)27(6)23(32-14-10-13-20-11-8-7-9-12-20)16-21-24(33-18(2)29)28(17,27)35-26(21,4)5/h7-13,17,21-25,31H,14-16H2,1-6H3/b13-10+/t17-,21-,22+,23+,24-,25+,27-,28-/m1/s1 486.26 44561262 CHEMBL453840 BXGC0045926 Kazinol R C30H38O5 PXCDCCIOLQVCFE-UHFFFAOYSA-N C=CC(c1cc2CCC(Oc2cc1O)c1cc(O)c2c(c1CC=C(C)C)CC(C(O2)(C)C)O)(C)C InChI=1S/C30H38O5/c1-8-29(4,5)22-13-18-10-12-25(34-26(18)16-23(22)31)20-14-24(32)28-21(19(20)11-9-17(2)3)15-27(33)30(6,7)35-28/h8-9,13-14,16,25,27,31-33H,1,10-12,15H2,2-7H3 478.27 10838380 CHEMBL454051 BXGC0045927 Dalpanol O-beta-D-glucopyranoside C29H34O12 XLAVQLXQQIQYSX-VAQNTZKMSA-N OC[C@H]1O[C@@H](OC([C@@H]2Oc3c(C2)c2O[C@@H]4COc5c([C@@H]4C(=O)c2cc3)cc(c(c5)OC)OC)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H34O12/c1-29(2,41-28-26(34)25(33)24(32)19(10-30)40-28)21-8-14-15(38-21)6-5-12-23(31)22-13-7-17(35-3)18(36-4)9-16(13)37-11-20(22)39-27(12)14/h5-7,9,19-22,24-26,28,30,32-34H,8,10-11H2,1-4H3/t19-,20-,21-,22+,24-,25+,26-,28+/m1/s1 574.21 10325785 CHEMBL454244 BXGC0045928 2-Benzyl-5-hydroxy-7-methoxychromone C17H14O4 OMRQCZODXFAAMH-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)Cc1ccccc1 InChI=1S/C17H14O4/c1-20-12-8-14(18)17-15(19)9-13(21-16(17)10-12)7-11-5-3-2-4-6-11/h2-6,8-10,18H,7H2,1H3 282.09 11822088 CHEMBL454323 BXGC0045929 n.a C28H38O7 GSNXGUOJUUWZMV-LVUNOUHFSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)C[C@]([C@]23[C@]1(C)[C@@H](OC/C=C/c1ccccc1)C[C@H](C2)C(O3)(C)C)(C)O InChI=1S/C28H38O7/c1-18(29)33-22-17-26(5,31)28-16-21(25(3,4)35-28)15-23(27(28,6)24(22)34-19(2)30)32-14-10-13-20-11-8-7-9-12-20/h7-13,21-24,31H,14-17H2,1-6H3/b13-10+/t21-,22+,23+,24+,26+,27-,28+/m1/s1 486.26 44561263 CHEMBL454348 BXGC0045930 n.a C36H62O6 FVAUDACBNOANAM-HWUWGXNASA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C36H62O6/c1-8-23(21(2)3)10-9-22(4)26-14-17-36(7)28-12-11-24-19-25(13-16-34(24,5)27(28)15-18-35(26,36)6)41-33-32(40)31(39)30(38)29(20-37)42-33/h11,21-23,25-33,37-40H,8-10,12-20H2,1-7H3/t22-,23-,25+,26-,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+/m1/s1 590.45 44566687 CHEMBL454449 BXGC0045931 5,7-dimethoxy-2-propan-2-yl-chromen-4-one C14H16O4 VVYHDHMKQMHFSH-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)C(C)C InChI=1S/C14H16O4/c1-8(2)11-7-10(15)14-12(17-4)5-9(16-3)6-13(14)18-11/h5-8H,1-4H3 248.1 10879462 CHEMBL454539 BXGC0045932 n.a C48H66O29 IIGCNRDWUBPISB-XTWJWPKCSA-N COc1ccc(cc1)c1coc2c(c1=O)c(OC)c(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)OC InChI=1S/C48H66O29/c1-15-26(50)32(56)35(59)44(70-15)68-14-24-31(55)43(39(63)48(75-24)72-21-10-20-25(41(66-5)40(21)65-4)28(52)19(12-67-20)17-6-8-18(64-3)9-7-17)77-47-37(61)34(58)30(54)23(74-47)13-69-45-38(62)42(27(51)16(2)71-45)76-46-36(60)33(57)29(53)22(1 1106.37 44588351 CHEMBL454550 BXGC0045933 methyl 2-pyridyl disulfide C6H7NS2 BHANCCMWYDZQOR-UHFFFAOYSA-N CSSc1ccccn1 InChI=1S/C6H7NS2/c1-8-9-6-4-2-3-5-7-6/h2-5H,1H3 157 173923 CHEMBL454604 BXGC0045934 5,7-dimethoxy-2-propyl-4H-chromen-4-one C14H16O4 OWKICUYZFSTQDO-UHFFFAOYSA-N CCCc1cc(=O)c2c(o1)cc(cc2OC)OC InChI=1S/C14H16O4/c1-4-5-9-6-11(15)14-12(17-3)7-10(16-2)8-13(14)18-9/h6-8H,4-5H2,1-3H3 248.1 44559643 CHEMBL454845 BXGC0045935 Scortechinone X C34H40O10 CDEHIYLRKGRKGU-MVXUOOCWSA-N COC1Cc2c(C3=C1[C@](C/C=C(/C(=O)O)\C)(OC3(C)C)C(=O)O)oc1c(c2=O)c(O)c2c(c1CC=C(C)C)OC(C2(C)C)C InChI=1S/C34H40O10/c1-15(2)10-11-18-27-21(26(36)24-28(18)42-17(4)32(24,5)6)25(35)19-14-20(41-9)22-23(29(19)43-27)33(7,8)44-34(22,31(39)40)13-12-16(3)30(37)38/h10,12,17,20,36H,11,13-14H2,1-9H3,(H,37,38)(H,39,40)/b16-12+/t17?,20?,34-/m0/s1 608.26 44559178 CHEMBL454955 BXGC0045936 dadahol B C38H36O11 QXHQDOXKUWAPCH-NEGJHZKESA-N COc1cc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)ccc1OC(C(c1ccc(c(c1)OC)O)O)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C38H36O11/c1-45-33-23-28(12-17-31(33)41)38(44)35(24-48-37(43)20-11-26-7-15-30(40)16-8-26)49-32-18-9-27(22-34(32)46-2)4-3-21-47-36(42)19-10-25-5-13-29(39)14-6-25/h3-20,22-23,35,38-41,44H,21,24H2,1-2H3/b4-3+,19-10+,20-11+ 668.23 11146784 CHEMBL455027 BXGC0045937 2,4,6-Trimethylanisole C10H14O NNVKEOMPDSKFGZ-UHFFFAOYSA-N COc1c(C)cc(cc1C)C InChI=1S/C10H14O/c1-7-5-8(2)10(11-4)9(3)6-7/h5-6H,1-4H3 2-methoxy-1,3,5-trimethylbenzene 150.1 77648 BXGC0045938 (+)-(20S)-3-(Benzoylamino)-20-(Dimethylamino)-5Alpha-Pregn-2-En-4Beta-Yl Acetate C32H46N2O3 LANJPWZPYVPLQZ-SKMXPDMESA-N CC(=O)O[C@H]1C(=CC[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)N=C(c1ccccc1)O InChI=1S/C32H46N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,17,20,23-27,29H,12-16,18-19H2,1-6H3,(H,33,36)/t20-,23-,24+,25-,26-,27-,29+,31+,32+/m0/s1 [(4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 506.35 44584024 50412082 CHEMBL455316 BXGC0045939 1-O-Caffeoyl-Beta-D-Apiofuranosyl-(1->6)-Beta-D-Glucopyranoside C20H26O13 LULOGYYPGZOKQW-IRXYIGQESA-N OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@@H]1O[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+/t12-,14-,15+,16-,17+,18+,19-,20-/m0/s1 [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 474.14 44558989 CHEMBL455347 BXGC0045940 3-Benzyloximo-Olean-12-En-29-Oic Acid C37H53NO3 XXJSDGVUWBDUDZ-KVEBJDLGSA-N OC(=O)[C@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC/C(=N/OCc2ccccc2)/C1(C)C)C InChI=1S/C37H53NO3/c1-32(2)28-15-18-37(7)29(35(28,5)17-16-30(32)38-41-24-25-11-9-8-10-12-25)14-13-26-27-23-34(4,31(39)40)20-19-33(27,3)21-22-36(26,37)6/h8-13,27-29H,14-24H2,1-7H3,(H,39,40)/b38-30-/t27-,28-,29+,33+,34+,35-,36+,37+/m0/s1 (2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-phenylmethoxyimino-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 559.4 44566378 50250360 CHEMBL455762 BXGC0045941 (2S,3R,4E,8Z)-1-beta-D-Glucopyranosyloxy-2-(2-hydroxypalmitoylamino)octadecane-4,8-dien-3-ol C40H75NO9 HOMYIYLRRDTKAA-ZMHRNMBZSA-N CCCCCCCCCCCCCCC(C(=N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32-,33+, 713.54 44593489 CHEMBL455973 BXGC0045942 2,5-Dideoxy-2,5-Imino-D-Glycero-D-Manno-Heptitol C7H15NO5 ZJRUOSSQTZGFJV-UHEPRFFZSA-N OCC([C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO)O InChI=1S/C7H15NO5/c9-1-3-6(12)7(13)5(8-3)4(11)2-10/h3-13H,1-2H2/t3-,4?,5-,6-,7-/m1/s1 (2R,3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol 193.1 13005892 50242071 CHEMBL456077 BXGC0045943 n.a C11H14O4 QXAWUMIJXBTEMR-UHFFFAOYSA-N CCC(c1cc(OC)c2c(c1)OCO2)O InChI=1S/C11H14O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h4-5,8,12H,3,6H2,1-2H3 210.09 14239524 CHEMBL456307 BXGC0045944 (+)-Spiropachysine C31H46N2O SLGWGPQWJRVPAD-PZOAWPBASA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@]1(C2)N(C)C(=O)c2c1cccc2)C)C InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22-,24+,25-,26-,29-,30+,31+/m0/s1 (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one 462.36 209254 50412079 CHEMBL456512 BXGC0045945 sigmoidin G C20H22O8 OYKVSVOHAHXIEQ-UHFFFAOYSA-N OC1OC2=C(O)C(=C(C(C2C(C1O)O)(C)C)C1CC(=O)c2c(O1)cccc2)O InChI=1S/C20H22O8/c1-20(2)12(11-7-9(21)8-5-3-4-6-10(8)27-11)14(22)16(24)18-13(20)15(23)17(25)19(26)28-18/h3-6,11,13,15,17,19,22-26H,7H2,1-2H3 390.13 44589234 CHEMBL456655 BXGC0045946 6alpha-tigloyloxychaparrin C25H34O9 NMMILYGYICKSOQ-HHLMMFKLSA-N C/C=C(\C(=O)O[C@@H]1[C@H]2C(=C[C@@H]([C@H]([C@]2(C)[C@@H]2[C@]34[C@@H]1OC(=O)C[C@H]4[C@H]([C@H]([C@@]2(OC3)O)O)C)O)O)C)/C InChI=1S/C25H34O9/c1-6-10(2)21(30)34-17-16-11(3)7-14(26)19(29)23(16,5)22-24-9-32-25(22,31)18(28)12(4)13(24)8-15(27)33-20(17)24/h6-7,12-14,16-20,22,26,28-29,31H,8-9H2,1-5H3/b10-6-/t12-,13+,14+,16-,17-,18-,19-,20-,22-,23-,24-,25+/m1/s1 478.22 44584045 CHEMBL456736 BXGC0045947 Fukanefurochromone B C24H28O5 OROKUKZIDYKSRX-BAFNZYHESA-N C/C(=C\CC[C@@]1(C)Oc2c([C@H]1C)c(=O)c1c(o2)cc(cc1)O)/CC(=O)C=C(C)C InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(27)19-9-8-17(25)13-20(19)28-23(21)29-24/h7-9,11,13,16,25H,6,10,12H2,1-5H3/b15-7+/t16-,24-/m1/s1 396.19 11589332 CHEMBL456950 BXGC0045948 chrobisiamone A C26H24O8 GEBKTFOJHPZDJE-UHFFFAOYSA-N CC(=O)Cc1cc(O)cc2c1C(=O)CC(O2)(C)Cc1cc(=O)c2c(o1)cc(cc2CC(=O)C)O InChI=1S/C26H24O8/c1-13(27)4-15-6-17(29)8-22-24(15)20(31)10-19(33-22)11-26(3)12-21(32)25-16(5-14(2)28)7-18(30)9-23(25)34-26/h6-10,29-30H,4-5,11-12H2,1-3H3 464.15 44561380 CHEMBL457048 BXGC0045949 Ouratea-Catechin C16H16O7 ITDYPNOEEHONAH-UKRRQHHQSA-N COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1 (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 320.09 176920 50260057 CHEMBL485460 BXGC0045950 (2S)-3',5,7-Trihydroxy-8'-Methoxy-2',2'-Dimethyl-2,6'-Bichroman-4-One C21H22O7 HTNJCCKJJVLCTO-BUSXIPJBSA-N COc1cc(cc2c1OC(C)(C)C(C2)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C21H22O7/c1-21(2)18(25)6-11-4-10(5-17(26-3)20(11)28-21)15-9-14(24)19-13(23)7-12(22)8-16(19)27-15/h4-5,7-8,15,18,22-23,25H,6,9H2,1-3H3/t15-,18?/m0/s1 (2S)-5,7-dihydroxy-2-(3-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,3-dihydrochromen-4-one 386.14 25147601 50274940 CHEMBL457525 BXGC0045951 Chamuvarinin C37H64O6 IWOYCFRIFNMRSY-PWPZFVDCSA-N CCCCCCC1CCCC(O1)C1CCC(O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O InChI=1S/C37H64O6/c1-3-4-5-15-19-30-20-17-22-33(41-30)34-25-26-36(43-34)35-24-23-32(42-35)31(38)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)40-37(29)39/h27-28,30-36,38H,3-26H2,1-2H3/t28-,30?,31+,32+,33?,34?,35+,36?/m0/s1 (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one 604.47 11342455 CHEMBL457676 BXGC0045952 (2S)-2',4'-Dihydroxy-2' '-(1-Hydroxy-1-Methylethyl)Dihydrofuro[2,3-H]Flavanone C20H20O6 JXVOAHGNNBAJCD-ZENAZSQFSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c1CC(Oc1cc2)C(O)(C)C InChI=1S/C20H20O6/c1-20(2,24)18-8-13-16(25-18)6-5-12-15(23)9-17(26-19(12)13)11-4-3-10(21)7-14(11)22/h3-7,17-18,21-22,24H,8-9H2,1-2H3/t17-,18?/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one 356.13 10291777 50251002 CHEMBL457678 BXGC0045953 (+)-(20S)-20-(Dimethylamino)-3-(3'alpha-Isopropyl)-Lactam-5Alpha-Pregn-2-En-4-One C29H46N2O2 IVYPSBIZZDNZBC-JUFXZFBXSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2=O)N1C[C@H](C1=O)C(C)C)C)C InChI=1S/C29H46N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h13,17-24H,8-12,14-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,28+,29+/m0/s1 (3R)-1-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one 454.36 44584022 50412076 CHEMBL457817 BXGC0045954 (+)-(20S)-20-(Dimethylamino)-16Alpha-Hydroxy-3-(3'alpha-Isopropyl)-La Ctam-5Alpha-Pregn-2-En-4-One C29H46N2O3 UOUGFQVCCBWYHB-FDBJBNRWSA-N CN([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2=O)N1C[C@H](C1=O)C(C)C)C)C InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,24-,25-,28+,29-/m0/s1 (3R)-1-[(5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one 470.35 44584023 50412083 CHEMBL458033 BXGC0045955 2,3-Hexahydroxydiphenoyl-D-glucose C20H18O14 GEAGRKQCZVLNAU-NNIZZFLASA-N OC[C@H]1OC(O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2/t8-,13-,16+,17-,20?/m1/s1 482.07 14035453 50250987 CHEMBL458193 BXGC0045956 12-Deoxy-Sucutinirane A C22H32O4 AXXGVIAGQXWYPN-DMWQAZAYSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](C)C3=CC(=O)O[C@@H]3C[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C InChI=1S/C22H32O4/c1-12-14-9-18(25-13(2)23)20-21(3,4)7-6-8-22(20,5)16(14)11-17-15(12)10-19(24)26-17/h10,12,14,16-18,20H,6-9,11H2,1-5H3/t12-,14+,16+,17-,18+,20+,22-/m1/s1 [(4aS,5S,6aS,7R,10aR,11aS,11bR)-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,7,10a,11,11a-decahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate 360.23 44561378 CHEMBL458318 BXGC0045957 2,5-Dideoxy-2,5-Imino-D-Fucitol C6H13NO3 YRBKDBZXOAEMOT-DPYQTVNSSA-N OC[C@@H]1N[C@@H]([C@@H]([C@@H]1O)O)C InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m1/s1 (2S,3R,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol 147.09 21129912 50242269 CHEMBL458368 BXGC0045958 (2S)-3',5,7-Trihydroxy-2',2'-Dimethyl-8'-(3-Methylbut-2-Enyl)-2,6'-Bichroman-4-One C25H28O6 WJBWITXUNBMVLF-AIBWNMTMSA-N CC(=CCc1cc(cc2c1OC(C)(C)C(C2)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H28O6/c1-13(2)5-6-14-7-15(8-16-9-22(29)25(3,4)31-24(14)16)20-12-19(28)23-18(27)10-17(26)11-21(23)30-20/h5,7-8,10-11,20,22,26-27,29H,6,9,12H2,1-4H3/t20-,22?/m0/s1 (2S)-5,7-dihydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-2,3-dihydrochromen-4-one 424.19 44589132 50274874 CHEMBL458555 BXGC0045959 (2S)-3',4',5,7-Tetrahydroxy-2',2'-Dimethyl-8'-(3-Methylbut-2-Enyl)-2,6'-Bichroman-4-One C25H28O7 KYGXFLIBLYFPAZ-HRRASNIPSA-N CC(=CCc1cc(cc2c1OC(C)(C)C(C2O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H28O7/c1-12(2)5-6-13-7-14(8-16-22(29)24(30)25(3,4)32-23(13)16)19-11-18(28)21-17(27)9-15(26)10-20(21)31-19/h5,7-10,19,22,24,26-27,29-30H,6,11H2,1-4H3/t19-,22?,24?/m0/s1 (2S)-2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 440.18 44589218 50274942 CHEMBL458619 BXGC0045960 (2S)-3',4',5,7,8'-Pentahydroxy-2',2'-Dimethyl-7'-(3-Methylbut-2-Enyl)-2,6'-Bichroman-4-One C25H28O8 CNJVHHYFXJIZHZ-IYHNFFKESA-N CC(=CCc1c(cc2c(c1O)OC(C(C2O)O)(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H28O8/c1-11(2)5-6-13-14(9-15-22(30)24(31)25(3,4)33-23(15)21(13)29)18-10-17(28)20-16(27)7-12(26)8-19(20)32-18/h5,7-9,18,22,24,26-27,29-31H,6,10H2,1-4H3/t18-,22?,24?/m0/s1 (2S)-5,7-dihydroxy-2-[3,4,8-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-2,3-dihydrochromen-4-one 456.18 44589219 50274943 CHEMBL458620 BXGC0045961 (2S)-3'',7,8''-trihydroxy-2'',2''-dimethyl-2,6''-bichroman-4-one C20H20O6 VQRCDZLYMBXGNJ-ATNAJCNCSA-N Oc1ccc2c(c1)O[C@@H](CC2=O)c1cc(O)c2c(c1)CC(C(O2)(C)C)O InChI=1S/C20H20O6/c1-20(2)18(24)7-11-5-10(6-15(23)19(11)26-20)16-9-14(22)13-4-3-12(21)8-17(13)25-16/h3-6,8,16,18,21,23-24H,7,9H2,1-2H3/t16-,18?/m0/s1 356.13 44589232 50274966 CHEMBL458814 BXGC0045962 (2S)-3'',4'',7,8''-tetrahydroxy-2'',2''-dimethyl-2,6''-bichroman-4-one C20H20O7 CKBIVADBUPGTKI-DMKPSLHHSA-N Oc1ccc2c(c1)O[C@@H](CC2=O)c1cc(O)c2c(c1)C(O)C(C(O2)(C)C)O InChI=1S/C20H20O7/c1-20(2)19(25)17(24)12-5-9(6-14(23)18(12)27-20)15-8-13(22)11-4-3-10(21)7-16(11)26-15/h3-7,15,17,19,21,23-25H,8H2,1-2H3/t15-,17?,19?/m0/s1 372.12 44589233 50274967 CHEMBL458815 BXGC0045963 Kaempferol Tetraacetate C23H18O10 UXAYHERJWMTSFV-UHFFFAOYSA-N CC(=O)Oc1ccc(cc1)c1oc2cc(OC(=O)C)cc(c2c(=O)c1OC(=O)C)OC(=O)C InChI=1S/C23H18O10/c1-11(24)29-16-7-5-15(6-8-16)22-23(32-14(4)27)21(28)20-18(31-13(3)26)9-17(30-12(2)25)10-19(20)33-22/h5-10H,1-4H3 [4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate 454.09 14130926 CHEMBL458917 BXGC0045964 (2S)-5,7,8''-trihydroxy-2''-(hydroxymethyl)-2''-methyl-2,6''-bichroman-4-one C20H18O7 PNMOOGSNXGIKSQ-DJZRFWRSSA-N OCC1(C)C=Cc2c(O1)c(O)cc(c2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C20H18O7/c1-20(9-21)3-2-10-4-11(5-15(25)19(10)27-20)16-8-14(24)18-13(23)6-12(22)7-17(18)26-16/h2-7,16,21-23,25H,8-9H2,1H3/t16-,20?/m0/s1 370.11 44589107 50274832 CHEMBL458937 BXGC0045965 6-hydroxy-6-phenacyl-indolo[2,1-b]quinazolin-12-one C23H16N2O3 HWQHXQCQIRAPKU-UHFFFAOYSA-N O=C(c1ccccc1)CC1(O)c2ccccc2n2c1nc1ccccc1c2=O InChI=1S/C23H16N2O3/c26-20(15-8-2-1-3-9-15)14-23(28)17-11-5-7-13-19(17)25-21(27)16-10-4-6-12-18(16)24-22(23)25/h1-13,28H,14H2 368.12 24970704 CHEMBL459039 BXGC0045966 5-methoxydehydropodophyllotoxin C23H20O9 OJSCBCNNQXLIJG-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2OC)O InChI=1S/C23H20O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,24H,8-9H2,1-4H3 440.11 133997 CHEMBL459053 BXGC0045967 dehydro-beta-peltatin methyl ether C23H20O8 SIJVKLMCZBBMGR-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1c2C(=O)OCc2cc2c1cc1OCOc1c2OC InChI=1S/C23H20O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h5-8H,9-10H2,1-4H3 424.12 44584484 CHEMBL459054 BXGC0045968 13,18-Dehydroglaucarubinone C25H34O10 MVBABUMXZATOOC-GIKBDPKOSA-N CC[C@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1C(=C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)(O)C InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,12-18,20,26-28,31-32H,3,6,8-9H2,1-2,4-5H3/t12-,13-,14+,15+,16+,17+,18+,20+,22+,23+,24-,25-/m0/s1 494.22 44584067 CHEMBL459112 BXGC0045969 Isoderrone C20H16O5 CZOGIPODZHBTGK-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OC(C=C2)(C)C InChI=1S/C20H16O5/c1-20(2)6-5-11-3-4-12(7-16(11)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3 3-(2,2-dimethylchromen-7-yl)-5,7-dihydroxychromen-4-one 336.1 44559672 CHEMBL459201 BXGC0045970 Tomentodiplacone C26H30O7 JDLZAZIAVULNSS-SGJLQWKXSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC(C(=C)C)O)\C)O InChI=1S/C26H30O7/c1-14(2)18(27)9-6-15(3)5-8-17-20(29)12-24-25(26(17)31)21(30)13-22(33-24)16-7-10-19(28)23(11-16)32-4/h5,7,10-12,18,22,27-29,31H,1,6,8-9,13H2,2-4H3/b15-5+/t18?,22-/m0/s1 454.2 24861959 CHEMBL459252 BXGC0045971 n.a C15H18O2 CNZCFICJJNMIPR-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)C(=CC2(C)O)C(C)C InChI=1S/C15H18O2/c1-9(2)12-8-15(4,17)13-6-5-10(3)7-11(13)14(12)16/h5-9,17H,1-4H3 230.13 185975 CHEMBL459411 BXGC0045972 mansonone S C15H18O3 LAGZRKDQPWWRRT-UHFFFAOYSA-N CC1CC(=O)C(=C2C1=C(O)C(=O)C(=C2)C)C(C)C InChI=1S/C15H18O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5,7-8,18H,6H2,1-4H3 246.13 21589522 CHEMBL459446 BXGC0045973 19-epi-Voacristine hydroxyindolenine C22H28N2O5 MMANMJCGIGNJGH-PMELCEAWSA-N COC(=O)[C@@]12C[C@H]3CN([C@H]1[C@H](C3)[C@H](O)C)CC[C@@]1(C2=Nc2c1cc(cc2)OC)O InChI=1S/C22H28N2O5/c1-12(25)15-8-13-10-21(20(26)29-3)18(15)24(11-13)7-6-22(27)16-9-14(28-2)4-5-17(16)23-19(21)22/h4-5,9,12-13,15,18,25,27H,6-8,10-11H2,1-3H3/t12-,13+,15-,18+,21+,22-/m1/s1 400.2 44566748 CHEMBL460120 BXGC0045974 6-Hydroxy-6-(3-Oxopentan-2-Yl)Indolo[2,1-B]Quinazolin-12-One C20H18N2O3 KRSSDHONRPUAMT-UHFFFAOYSA-N CCC(=O)C(C1(O)c2nc3ccccc3c(=O)n2c2c1cccc2)C InChI=1S/C20H18N2O3/c1-3-17(23)12(2)20(25)14-9-5-7-11-16(14)22-18(24)13-8-4-6-10-15(13)21-19(20)22/h4-12,25H,3H2,1-2H3 6-hydroxy-6-(3-oxopentan-2-yl)indolo[2,1-b]quinazolin-12-one 334.13 24970701 CHEMBL460270 BXGC0045975 n.a C52H92O5 VAYVSQURRUAKLA-GPGLTNOESA-N CCCCCCCCCCCCCCCCCCC(OCC(C(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)O)O InChI=1S/C52H92O5/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-45(54)56-37-41(53)47(55)57-44-31-33-50(7)42(48(44,4)5)30-34-52(9)43(50)28-27-40-46-39(38(2)3)29-32-49(46,6)35-36-51(40,52)8/h39-46,53-54H,2,10-37H2,1,3-9H3/t39-,40+,41?,42-,43+,44-,45 796.69 44566237 CHEMBL461073 BXGC0045976 Populene C C18H20O3 LKKQCDCZGYUJTA-UHFFFAOYSA-N O=C1C(=Cc2c(C1=O)c(C)cc1c2C(C)COC1(C)C)C InChI=1S/C18H20O3/c1-9-7-13-14(11(3)8-21-18(13,4)5)12-6-10(2)16(19)17(20)15(9)12/h6-7,11H,8H2,1-5H3 284.14 24970696 CHEMBL461300 BXGC0045977 KAZINOL T C30H40O5 PGDXKQIJKHBXCK-UHFFFAOYSA-N C=CC(c1cc(CCCc2cc(O)c3c(c2CC=C(C)C)CC(O3)C(O)(C)C)c(cc1O)O)(C)C InChI=1S/C30H40O5/c1-8-29(4,5)23-14-20(24(31)17-25(23)32)11-9-10-19-15-26(33)28-22(21(19)13-12-18(2)3)16-27(35-28)30(6,7)34/h8,12,14-15,17,27,31-34H,1,9-11,13,16H2,2-7H3 480.29 44569311 50253972 CHEMBL461632 BXGC0045978 lippsidoquinone C30H26O5 IUEFETCMXIESGM-PDXRWLBWSA-N CC1=C[C@H]2C3=C([C@]4([C@H](C1)[C@]2(/C=C/C(O)(C)C)C(=O)c1c4cccc1)O)C(=O)c1c(C3=O)cccc1 InChI=1S/C30H26O5/c1-16-14-21-23-24(26(32)18-9-5-4-8-17(18)25(23)31)30(35)20-11-7-6-10-19(20)27(33)29(21,22(30)15-16)13-12-28(2,3)34/h4-14,21-22,34-35H,15H2,1-3H3/b13-12+/t21-,22+,29+,30-/m0/s1 466.18 11081114 CHEMBL461908 BXGC0045979 tecomaquinone I C30H24O4 VYNGZASNGVAOMT-UHFFFAOYSA-N CC(=CC1Oc2c(C3=C1C(=O)c1ccccc1C3=O)c1C=CC(Oc1c1c2cccc1)(C)C)C InChI=1S/C30H24O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22H,1-4H3 448.17 3574508 CHEMBL461909 BXGC0045980 Cordatolide E C20H24O6 YBTZYMZAMUEVJB-UHFFFAOYSA-N O=C1CC(C)c2c(O1)c(C(=O)C(C(O)C)C)c(c1c2OC(C)(C)C=C1)O InChI=1S/C20H24O6/c1-9-8-13(22)25-19-14(9)18-12(6-7-20(4,5)26-18)17(24)15(19)16(23)10(2)11(3)21/h6-7,9-11,21,24H,8H2,1-5H3 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2,10-trimethyl-9,10-dihydropyrano[2,3-f]chromen-8-one 360.16 467235 CHEMBL462029 BXGC0045981 Aloeresin G C29H30O10 GNJGAHVOVZSAER-YKNVIJTPSA-N C/C=C/c1cc(=O)c2c(o1)c(c(cc2C)OC)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O InChI=1S/C29H30O10/c1-4-5-18-13-19(32)23-15(2)12-20(36-3)24(27(23)37-18)28-29(26(35)25(34)21(14-30)38-28)39-22(33)11-8-16-6-9-17(31)10-7-16/h4-13,21,25-26,28-31,34-35H,14H2,1-3H3/b5-4+,11-8+/t21-,25-,26+,28+,29-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-[(E)-prop-1-enyl]chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 538.18 5317680 BXGC0045982 Populene D C18H24O3 YOBSVKZWAVNACF-KOLCDFICSA-N C[C@H]1COC(C2=C1c1cc(C)c(c(c1[C@@H](C2)C)O)O)(C)C InChI=1S/C18H24O3/c1-9-7-13-14(11(3)8-21-18(13,4)5)12-6-10(2)16(19)17(20)15(9)12/h6,9,11,19-20H,7-8H2,1-5H3/t9-,11+/m1/s1 288.17 24970698 CHEMBL462118 BXGC0045983 Alstilobanine C C19H22N2O3 DJGCISNEPWGNJS-IKTQFDNCSA-N COC(=O)[C@@]12COCC[C@H]3[C@@H]1CCN[C@H]3c1c2[nH]c2c1cccc2 InChI=1S/C19H22N2O3/c1-23-18(22)19-10-24-9-7-11-13(19)6-8-20-16(11)15-12-4-2-3-5-14(12)21-17(15)19/h2-5,11,13,16,20-21H,6-10H2,1H3/t11-,13-,16+,19-/m0/s1 326.16 44561423 CHEMBL462125 BXGC0045984 Alstilobanine D C20H24N2O4 NHKZFALDMLZGHK-XUEUYAKLSA-N COC(=O)[C@]1(COCC=C2[C@@H]1CCN(=O)(C2)C)c1cc2c([nH]1)cccc2 InChI=1S/C20H24N2O4/c1-22(24)9-7-16-15(12-22)8-10-26-13-20(16,19(23)25-2)18-11-14-5-3-4-6-17(14)21-18/h3-6,8,11,16,21H,7,9-10,12-13H2,1-2H3/t16-,20-,22+/m0/s1 356.17 44561424 CHEMBL462328 BXGC0045985 Demecolcinone C19H17NO5 JHQXILBWKAUJFN-VGENCSJCSA-N COC1=C2c3ccc(c(=O)cc3[C@@H]3N4C2(C=C(C1=O)O)C4(C)C3)OC InChI=1S/C19H17NO5/c1-18-7-11-10-6-12(21)14(24-2)5-4-9(10)15-17(25-3)16(23)13(22)8-19(15,18)20(11)18/h4-6,8,11,22H,7H2,1-3H3/t11-,18?,19?,20?/m1/s1 339.11 44583926 CHEMBL462714 BXGC0045986 n.a C21H26N2O3 GNHJRZWCDXRDDL-XWXSJHKHSA-N C/C=C/1\[C@H]2C[C@@H](O[C@H]1OC)n1c3[C@H](C2)N(C)CCc3c2c1ccc(c2)O InChI=1S/C21H26N2O3/c1-4-14-12-9-18-20-15(7-8-22(18)2)16-11-13(24)5-6-17(16)23(20)19(10-12)26-21(14)25-3/h4-6,11-12,18-19,21,24H,7-10H2,1-3H3/b14-4+/t12-,18+,19-,21-/m1/s1 354.19 44584100 CHEMBL462937 BXGC0045987 Polygalatenoside A C19H28O10 JDGKZYSACWLQKT-RBRZPYPVSA-N OC[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](COCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H28O10/c20-6-11-14(21)15(22)13(9-27-11)29-19-18(25)17(24)16(23)12(28-19)8-26-7-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15-,16+,17+,18-,19-/m0/s1 (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(phenylmethoxymethyl)oxane-3,4,5-triol 416.17 44559129 50241784 CHEMBL463000 BXGC0045988 (?)-(R)-2'-Methoxydihydroartemidin C14H16O3 JVPBEOSSMYEDID-LLVKDONJSA-N CC[C@H](Cc1cc2ccccc2c(=O)o1)OC InChI=1S/C14H16O3/c1-3-11(16-2)9-12-8-10-6-4-5-7-13(10)14(15)17-12/h4-8,11H,3,9H2,1-2H3/t11-/m1/s1 232.11 44566647 CHEMBL463082 BXGC0045989 rhinacanthin E C23H22O9 QOUBFZQTKRLGGJ-GIDUJCDVSA-N COC(=O)/C(=C/c1ccc2c(c1)OCO2)/C(C(=O)OC)Cc1cc(OC)c2c(c1)OCO2 InChI=1S/C23H22O9/c1-26-19-9-14(10-20-21(19)32-12-31-20)7-16(23(25)28-3)15(22(24)27-2)6-13-4-5-17-18(8-13)30-11-29-17/h4-6,8-10,16H,7,11-12H2,1-3H3/b15-6+ 442.13 10366055 CHEMBL463086 BXGC0045990 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aS,8S,8aS,14R,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6a,6b,7,8,9,10,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymeth C41H68O14 VFNFYRKFDGIFKZ-LHQGAPOWSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3[C@H](O)CC3C2C[C@@H]([C@@]2(C3=CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-19-28(47)33(55-35-31(50)30(49)29(48)24(16-42)53-35)32(51)36(52-19)54-27-8-10-39(5)25(40(27,6)17-43)7-9-38(4)21-14-26(46)41(18-44)12-11-37(2,3)15-22(41)20(21)13-23(45)34(38)39/h15,19-21,23-36,42-51H,7-14,16-18H2,1-6H3/t19-,20?,21?,23- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aS,8S,8aS,14R,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6a,6b,7,8,9,10,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymeth 784.46 6324861 BXGC0045991 rhamnetin tetraacetate C24H20O11 KZTALIDUOQKECB-UHFFFAOYSA-N COc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C InChI=1S/C24H20O11/c1-11(25)31-17-7-6-15(8-18(17)32-12(2)26)23-24(34-14(4)28)22(29)21-19(33-13(3)27)9-16(30-5)10-20(21)35-23/h6-10H,1-5H3 484.1 44584490 CHEMBL463174 BXGC0045992 12alpha-Acetoxy-17-oxokaura-15-ene-18-oic acid methyl ester C23H32O5 QXNVDWGXUGYHNS-WJPQBGAJSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2C[C@@H]([C@H](C3)C(=C1)C=O)OC(=O)C)C InChI=1S/C23H32O5/c1-14(25)28-17-10-19-21(2)7-5-8-22(3,20(26)27-4)18(21)6-9-23(19)11-15(13-24)16(17)12-23/h11,13,16-19H,5-10,12H2,1-4H3/t16-,17+,18+,19+,21-,22-,23-/m1/s1 388.22 11292183 CHEMBL463291 BXGC0045993 di-O-isopropylmangostin C30H38O6 ULAWVIJYOOSDRZ-UHFFFAOYSA-N COc1c(OC(C)C)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC(C)C InChI=1S/C30H38O6/c1-16(2)10-12-20-22(34-18(5)6)14-24-27(28(20)31)29(32)26-21(13-11-17(3)4)30(33-9)25(35-19(7)8)15-23(26)36-24/h10-11,14-15,18-19,31H,12-13H2,1-9H3 494.27 10625023 CHEMBL463292 BXGC0045994 di-O-allylmangostin C30H34O6 WCYFDVLXMZFGOB-UHFFFAOYSA-N C=CCOc1cc2oc3cc(OCC=C)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC=C(C)C)OC InChI=1S/C30H34O6/c1-8-14-34-22-16-24-27(28(31)20(22)12-10-18(3)4)29(32)26-21(13-11-19(5)6)30(33-7)25(35-15-9-2)17-23(26)36-24/h8-11,16-17,31H,1-2,12-15H2,3-7H3 490.24 10553082 CHEMBL463293 BXGC0045995 n.a C40H64O6 ISINYLBZOHDJCP-XYPKRXJPSA-N OC[C@@]12[C@@H](OC(=O)/C=C(\CCC=C(C)C)/C)CC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2([C@H]([C@H]1O)O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C40H64O6/c1-24(2)12-11-13-25(3)20-32(43)46-31-22-35(4,5)21-27-26-14-15-29-37(8)18-17-30(42)36(6,7)28(37)16-19-38(29,9)39(26,10)33(44)34(45)40(27,31)23-41/h12,14,20,27-31,33-34,41-42,44-45H,11,13,15-19,21-23H2,1-10H3/b25-20-/t27-,28-,29+,30-,31-,3 640.47 16099393 CHEMBL463314 BXGC0045996 Voacristine C22H28N2O4 OYMQKBZMKFJPMH-DPOSBGKNSA-N COC(=O)[C@@]12C[C@H]3CN([C@H]1[C@H](C3)[C@@H](O)C)CCc1c2[nH]c2c1cc(cc2)OC InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,16+,20-,22+/m0/s1 384.2 44566752 50329105 CHEMBL463317 BXGC0045997 (3R,5R)-1-(3,4-Dimethoxyphenyl)-7-(4-methoxyphenyl)-3,5-heptanediol C22H30O5 CXHGAJKEPFMHME-RTBURBONSA-N COc1ccc(cc1)CC[C@H](C[C@@H](CCc1ccc(c(c1)OC)OC)O)O InChI=1S/C22H30O5/c1-25-20-11-6-16(7-12-20)4-9-18(23)15-19(24)10-5-17-8-13-21(26-2)22(14-17)27-3/h6-8,11-14,18-19,23-24H,4-5,9-10,15H2,1-3H3/t18-,19-/m1/s1 374.21 11143261 CHEMBL463544 BXGC0045998 1,3,5-Trimethoxybenzene C9H12O3 LKUDPHPHKOZXCD-UHFFFAOYSA-N COc1cc(OC)cc(c1)OC InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 1,3,5-trimethoxybenzene 168.08 69301 CHEMBL1605492 BXGC0045999 Marchantin A Trimethyl Ether C31H30O5 JNMUZWBJUZBJLP-UHFFFAOYSA-N COc1cc2CCc3cccc(c3)Oc3c(CCc4ccc(Oc(c1OC)c2)cc4)cccc3OC InChI=1S/C31H30O5/c1-32-27-9-5-7-24-15-12-21-13-16-25(17-14-21)35-29-20-23(19-28(33-2)31(29)34-3)11-10-22-6-4-8-26(18-22)36-30(24)27/h4-9,13-14,16-20H,10-12,15H2,1-3H3 482.21 10457959 CHEMBL463761 BXGC0046000 n.a C22H28O9 ICZAZMYXLQSBDI-BXXUSGOYSA-N OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C(\CC1)/O)/C)OC(=O)C(=C)[C@H](COC(=O)C)O InChI=1S/C22H28O9/c1-11-7-18(30-21(27)12(2)17(26)10-29-14(4)24)20-13(3)22(28)31-19(20)8-15(9-23)5-6-16(11)25/h8,17-20,23,25-26H,2-3,5-7,9-10H2,1,4H3/b15-8-,16-11+/t17-,18-,19+,20+/m0/s1 436.17 CHEMBL463905 BXGC0046001 n.a C22H28O9 MBXJTNWCNHRTMO-CCEUUYIBSA-N O=C[C@H]1CC[C@H]([C@]2([C@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@H](C2)OC(=O)/C(=C/COC(=O)C)/CO)C)O InChI=1S/C22H28O9/c1-11-17-15(30-21(28)14(10-24)6-7-29-12(2)25)8-22(3)16(26)5-4-13(9-23)18(22)19(17)31-20(11)27/h6,9,13,15-19,24,26H,1,4-5,7-8,10H2,2-3H3/b14-6+/t13-,15+,16-,17-,18-,19-,22+/m1/s1 436.17 44566535 CHEMBL464124 BXGC0046002 7-O-methylformononetin C17H14O3 PJZVNCZNTQDLPS-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)C InChI=1S/C17H14O3/c1-11-3-8-14-16(9-11)20-10-15(17(14)18)12-4-6-13(19-2)7-5-12/h3-10H,1-2H3 266.09 584452 CHEMBL464456 BXGC0046003 Acetylgaertneroside C28H30O14 BDUPWFOFVQZENO-YNFGFELQSA-N COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)C(c1ccc(cc1)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3/t15-,18-,19-,20?,21-,22+,23-,26-,27+,28-/m1/s1 590.16 44559437 CHEMBL464502 BXGC0046004 (3R,5R)-1,7-Bis(4-methoxyphenyl)-3,5-heptanediol C21H28O4 LABGDRVCJRMZIR-RTBURBONSA-N COc1ccc(cc1)CC[C@H](C[C@@H](CCc1ccc(cc1)OC)O)O InChI=1S/C21H28O4/c1-24-20-11-5-16(6-12-20)3-9-18(22)15-19(23)10-4-17-7-13-21(25-2)14-8-17/h5-8,11-14,18-19,22-23H,3-4,9-10,15H2,1-2H3/t18-,19-/m1/s1 344.2 10914910 CHEMBL464572 BXGC0046005 Sanggenon D C40H36O12 SUOXGDJCEWTZIZ-HCEROAJISA-N CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)ccc(c3)O)C InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26-,33-,39?,40 2-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 708.22 9987332 50377904 CHEMBL464610 BXGC0046006 di-O-propylmangostin C30H38O6 QFIAFTUAZWLFHG-UHFFFAOYSA-N CCCOc1cc2oc3cc(OCCC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC=C(C)C)OC InChI=1S/C30H38O6/c1-8-14-34-22-16-24-27(28(31)20(22)12-10-18(3)4)29(32)26-21(13-11-19(5)6)30(33-7)25(35-15-9-2)17-23(26)36-24/h10-11,16-17,31H,8-9,12-15H2,1-7H3 494.27 10672839 CHEMBL464730 BXGC0046007 rhinacanthin F C23H24O9 KTVCMDZMYIVGEN-UHFFFAOYSA-N COC(=O)C(C(C(=O)OC)Cc1ccc2c(c1)OCO2)Cc1cc(OC)c2c(c1)OCO2 InChI=1S/C23H24O9/c1-26-19-9-14(10-20-21(19)32-12-31-20)7-16(23(25)28-3)15(22(24)27-2)6-13-4-5-17-18(8-13)30-11-29-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3 444.14 10411189 CHEMBL464737 BXGC0046008 Fukanemarin A C24H28O4 NELRHPUZXIHWPT-GDWCLCACSA-N C/C(=C\C/C=C(/C(c1cc2ccc(cc2oc1=O)O)C)\C)/CC(=O)C=C(C)C InChI=1S/C24H28O4/c1-15(2)11-21(26)12-16(3)7-6-8-17(4)18(5)22-13-19-9-10-20(25)14-23(19)28-24(22)27/h7-11,13-14,18,25H,6,12H2,1-5H3/b16-7+,17-8+ 7-hydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one 380.2 44566692 CHEMBL464739 BXGC0046009 globulixanthone B C23H22O5 DZEKDJJYJJYEFB-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)cc(c1c2c(=O)c2c(o1)cccc2O)O)C InChI=1S/C23H22O5/c1-13(2)6-5-10-23(3)11-9-14-18(28-23)12-16(25)22-19(14)21(26)20-15(24)7-4-8-17(20)27-22/h4,6-9,11-12,24-25H,5,10H2,1-3H3 378.15 10452251 CHEMBL464752 BXGC0046010 n.a C21H30O9 FPYNOEOJFQHIMK-YIYJKGBESA-N OC[C@H]1O[C@@H](O[C@H]2CC(=C)[C@H]3[C@@H]([C@@H]4[C@@H]2[C@@H](C)C(=O)O4)C(=C)[C@H](C3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h9-19,21-26H,1-2,4-6H2,3H3/t9-,10+,11+,12+,13-,14+,15-,16-,17+,18-,19-,21-/m1/s1 426.19 44567546 CHEMBL464863 BXGC0046011 pisonivanone C16H14O5 SEHDRAXGPBPQKE-AWEZNQCLSA-N Oc1ccccc1[C@@H]1CC(=O)c2c(O1)c(C)c(cc2O)O InChI=1S/C16H14O5/c1-8-11(18)6-12(19)15-13(20)7-14(21-16(8)15)9-4-2-3-5-10(9)17/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methyl-2,3-dihydrochromen-4-one 286.08 53262726 CHEMBL1802144 BXGC0046012 Cinnamoyl alkannin C25H22O6 BXLJKAWHYOWTSY-TZTLJZABSA-N O=C(O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)/C=C/c1ccccc1 InChI=1S/C25H22O6/c1-15(2)8-12-21(31-22(29)13-9-16-6-4-3-5-7-16)17-14-20(28)23-18(26)10-11-19(27)24(23)25(17)30/h3-11,13-14,21,26-27H,12H2,1-2H3/b13-9+/t21-/m0/s1 418.14 44567154 CHEMBL464881 BXGC0046013 3,4-(Methylenedioxy)cinnamoyl alkannin C26H22O8 ZRQNGEMSRIKRHE-JOCSGSGBSA-N O=C(O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C26H22O8/c1-14(2)3-8-20(16-12-19(29)24-17(27)6-7-18(28)25(24)26(16)31)34-23(30)10-5-15-4-9-21-22(11-15)33-13-32-21/h3-7,9-12,20,27-28H,8,13H2,1-2H3/b10-5+/t20-/m0/s1 462.13 44567155 CHEMBL464882 BXGC0046014 (+)-5-Methoxyhamaudol C16H18O5 SGCZPPRRLCNDAZ-CYBMUJFWSA-N COc1c2C[C@@H](O)C(Oc2cc2c1c(=O)cc(o2)C)(C)C InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(18)16(2,3)21-11/h5,7,13,18H,6H2,1-4H3/t13-/m1/s1 290.12 11033588 CHEMBL464886 BXGC0046015 3-Alpha-Dihydro-4(15)-Dehydrogrosshemin Alpha,Beta-Dihydroxyisoburyrate C19H24O7 NPBDPFOGSVKPOK-MKQGLTGQSA-N OCC(C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@@H](C2)O)(O)C InChI=1S/C19H24O7/c1-8-5-13(25-18(23)19(4,24)7-20)15-10(3)17(22)26-16(15)14-9(2)12(21)6-11(8)14/h11-16,20-21,24H,1-3,5-7H2,4H3/t11-,12+,13-,14-,15+,16+,19?/m0/s1 [(3aR,4S,6aR,8R,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate 364.15 44567547 CHEMBL465053 BXGC0046016 1,7-bis(3,4-dimethoxyphenyl)heptane-3,5-diol C23H32O6 NLRQFTHYBLYLSS-RTBURBONSA-N COc1cc(CC[C@H](C[C@@H](CCc2ccc(c(c2)OC)OC)O)O)ccc1OC InChI=1S/C23H32O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h7-8,11-14,18-19,24-25H,5-6,9-10,15H2,1-4H3/t18-,19-/m1/s1 404.22 10949483 CHEMBL465203 BXGC0046017 Diacetyl lycorine C20H21NO6 LMZHAKUXAHOCST-VNTMZGSJSA-N CC(=O)O[C@@H]1[C@@H](OC(=O)C)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 InChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1 371.14 10429288 50293602 CHEMBL465295 BXGC0046018 1-O-propanoyllycorine C19H21NO5 UEHWEXPUCDLSTI-NOENWEJRSA-N CCC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 InChI=1S/C19H21NO5/c1-2-16(22)25-19-13(21)5-10-3-4-20-8-11-6-14-15(24-9-23-14)7-12(11)17(19)18(10)20/h5-7,13,17-19,21H,2-4,8-9H2,1H3/t13-,17-,18+,19+/m0/s1 343.14 44570339 CHEMBL465296 BXGC0046019 7-O-methylafromosin C18H16O4 JMBQERKOHQZKCY-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)C)OC InChI=1S/C18H16O4/c1-11-8-17-14(9-16(11)21-3)18(19)15(10-22-17)12-4-6-13(20-2)7-5-12/h4-10H,1-3H3 296.1 44567059 CHEMBL465447 BXGC0046020 Tenuifoliose H C61H74O34 XIFPYQUNAMJPOH-DOHUMDFZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)C)OC(=O)/C=C/c2ccc(cc2)O)COC(=O)C)O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H InChI=1S/C61H74O34/c1-27(65)81-24-38-50(84-29(3)67)52(90-57-47(77)45(75)42(72)35(21-62)85-57)49(79)59(87-38)91-53-51(89-41(71)20-14-31-11-17-34(69)18-12-31)39(25-82-28(2)66)88-60(54(53)92-58-48(78)46(76)43(73)36(22-63)86-58)95-61(26-83-40(70)19-13-30-9-15 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5 1350.41 10329080 BXGC0046021 Di-O-Acetylmangostin C28H30O8 WBVGQHDFFNOEEI-UHFFFAOYSA-N COc1c(OC(=O)C)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC(=O)C InChI=1S/C28H30O8/c1-14(2)8-10-18-20(34-16(5)29)12-22-25(26(18)31)27(32)24-19(11-9-15(3)4)28(33-7)23(35-17(6)30)13-21(24)36-22/h8-9,12-13,31H,10-11H2,1-7H3 [6-acetyloxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] acetate 494.19 44566652 50346337 CHEMBL465553 BXGC0046022 di-O-butylmangostin C32H42O6 YJECLZOANRGWIU-UHFFFAOYSA-N CCCCOc1cc2oc3cc(OCCCC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC=C(C)C)OC InChI=1S/C32H42O6/c1-8-10-16-36-24-18-26-29(30(33)22(24)14-12-20(3)4)31(34)28-23(15-13-21(5)6)32(35-7)27(19-25(28)38-26)37-17-11-9-2/h12-13,18-19,33H,8-11,14-17H2,1-7H3 522.3 10768348 CHEMBL465560 BXGC0046023 Pulchellamine C C24H33NO9 KWZLUCYNSJBNBE-MHBPFLHQSA-N OCC(C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](CN1CCC[C@H]1C(=O)O)C(=O)O3)C(=C)[C@H](C2)O)(O)C InChI=1S/C24H33NO9/c1-11-7-17(33-23(31)24(3,32)10-26)19-14(9-25-6-4-5-15(25)21(28)29)22(30)34-20(19)18-12(2)16(27)8-13(11)18/h13-20,26-27,32H,1-2,4-10H2,3H3,(H,28,29)/t13-,14-,15-,16-,17-,18-,19+,20+,24?/m0/s1 (2S)-1-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4-(2,3-dihydroxy-2-methylpropanoyl)oxy-8-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid 479.22 24862583 CHEMBL465699 BXGC0046024 4-Terpenyl Cannabinolate C32H42O4 CTWVUTHJMAYHKZ-UHFFFAOYSA-N CCCCCc1cc2OC(C)(C)c3c(c2c(c1C(=O)OC1(CCC(=CC1)C)C(C)C)O)cc(cc3)C InChI=1S/C32H42O4/c1-8-9-10-11-23-19-26-28(24-18-22(5)12-13-25(24)31(6,7)35-26)29(33)27(23)30(34)36-32(20(2)3)16-14-21(4)15-17-32/h12-14,18-20,33H,8-11,15-17H2,1-7H3 490.31 24850050 CHEMBL465713 BXGC0046025 8-methoxygoniodiol C14H16O4 OGXADNXQFFRXMG-MRVWCRGKSA-N CO[C@@H]([C@@H]([C@H]1CC=CC(=O)O1)O)c1ccccc1 InChI=1S/C14H16O4/c1-17-14(10-6-3-2-4-7-10)13(16)11-8-5-9-12(15)18-11/h2-7,9,11,13-14,16H,8H2,1H3/t11-,13-,14-/m1/s1 248.1 44566796 CHEMBL465756 BXGC0046026 achyrofuran C32H40O8 WXPMFVVMYYHSEH-UHFFFAOYSA-N CCC(C(=O)c1c(O)c(CC(C(=C)C)O)c2c(c1O)c1c(O)c(CC=C(C)C)c(c(c1o2)C(=O)C(CC)C)O)C InChI=1S/C32H40O8/c1-9-16(7)25(34)23-29(38)19(13-20(33)15(5)6)31-22(30(23)39)21-27(36)18(12-11-14(3)4)28(37)24(32(21)40-31)26(35)17(8)10-2/h11,16-17,20,33,36-39H,5,9-10,12-13H2,1-4,6-8H3 552.27 11757338 CHEMBL465815 BXGC0046027 rhamnazin triacetate C23H20O10 LODXNGWSMYYFFA-UHFFFAOYSA-N COc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)OC(=O)C)c1ccc(c(c1)OC)OC(=O)C InChI=1S/C23H20O10/c1-11(24)30-16-7-6-14(8-17(16)29-5)22-23(32-13(3)26)21(27)20-18(31-12(2)25)9-15(28-4)10-19(20)33-22/h6-10H,1-5H3 456.11 44584491 CHEMBL465819 BXGC0046028 Methyl 8Alpha-O-(3,4-Dihydroxy-2-Methylenebutanoyloxy)-6Alpha,15-Dihydroxyelema-1,3,11(13)-Trien-12-Oate C21H30O9 TWXCADQDVNDWNH-VMIYVNOCSA-N OCC(=C)C1[C@@H](O)[C@@H]([C@H](C[C@@]1(C)C(=C)O)OC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)OC InChI=1S/C21H30O9/c1-10(8-22)17-18(26)16(12(3)19(27)29-6)15(7-21(17,5)13(4)24)30-20(28)11(2)14(25)9-23/h14-18,22-26H,1-4,7-9H2,5-6H3/t14-,15-,16+,17?,18-,21-/m0/s1 [(1S,2S,3R,5R)-3-hydroxy-5-(1-hydroxyethenyl)-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (3R)-3,4-dihydroxy-2-methylidenebutanoate 426.19 44566548 CHEMBL465976 BXGC0046029 Hedychia Lactone B C20H30O3 NTDYMFJJFRUEDG-JDALIJFYSA-N C=C1[C@@H](O)CC2[C@]([C@H]1C/C=C/1\CCOC1=O)(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-15(7-6-14-8-11-23-18(14)22)20(4)10-5-9-19(2,3)17(20)12-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15-,16-,17?,20+/m0/s1 318.22 11099202 CHEMBL466125 BXGC0046030 Broussoflavan A C25H30O6 YJRPYTOREHMPPM-HRRASNIPSA-N CC(=CCc1c(cc2c(c1O)OC(C(C2O)O)(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C InChI=1S/C25H30O6/c1-13(2)5-9-16-17(19-10-7-14-6-8-15(26)11-20(14)30-19)12-18-22(28)24(29)25(3,4)31-23(18)21(16)27/h5-6,8,11-12,19,22,24,26-29H,7,9-10H2,1-4H3/t19-,22?,24?/m0/s1 6-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromene-3,4,8-triol 426.2 44257178 CHEMBL466162 BXGC0046031 n.a C20H30O3 REINKLWVLCQOIC-IELLNMBKSA-N OC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@H](C1)[C@]1([C@@H]3O1)C)C InChI=1S/C20H30O3/c1-17-8-4-9-18(2,16(21)22)13(17)7-10-20-11-12(5-6-14(17)20)19(3)15(20)23-19/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13-,14-,15-,17+,18+,19-,20+/m0/s1 318.22 16058231 CHEMBL466783 BXGC0046032 9H-Carbazol-4-Ol C12H9NO UEOHATPGKDSULR-UHFFFAOYSA-N Oc1cccc2c1c1ccccc1[nH]2 InChI=1S/C12H9NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-7,13-14H 9H-carbazol-4-ol 183.07 104251 50127697 CHEMBL46723 BXGC0046033 n.a C18H16O6 VGIOMSHQGNUITE-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c1c(cc2)cc(c(c1OC)OC)OC InChI=1S/C18H16O6/c1-21-12-8-11(19)10-6-5-9-7-13(22-2)17(23-3)18(24-4)14(9)15(10)16(12)20/h5-8H,1-4H3 328.09 21593745 CHEMBL467548 BXGC0046034 Periplogenin 3-O-Beta-Digitoxoside C29H44O8 ZHLSFKRYXVZYFT-KGNYYXFWSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O)O InChI=1S/C29H44O8/c1-16-25(32)22(30)13-24(36-16)37-18-4-8-26(2)20-5-9-27(3)19(17-12-23(31)35-15-17)7-11-29(27,34)21(20)6-10-28(26,33)14-18/h12,16,18-22,24-25,30,32-34H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22-,24+,25-,26-,27-,28+,29+/m1/s1 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 520.3 44566917 CHEMBL467622 BXGC0046035 Poliothyrsin C20H24O11 CONBSDUUQADCJD-QZFWYPLZSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)C2(O)C=CCCC2=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O11/c21-8-13-15(24)16(25)17(26)18(31-13)30-12-5-4-11(22)7-10(12)9-29-19(27)20(28)6-2-1-3-14(20)23/h2,4-7,13,15-18,21-22,24-26,28H,1,3,8-9H2/t13-,15-,16+,17-,18-,20?/m1/s1 [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate 440.13 44577174 CHEMBL467958 BXGC0046036 Digitoxigenin 3-O-[O-Beta-Glucopyranosyl-(1->6)-O-Beta-Glucopyranosyl-(1->4)-O-Beta-Digitalopyranosyl-(1->4)-Beta-Cymaropyranoside] C49H78O21 SGNSJSCRNZVJBP-LHEWADCBSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C49H78O21/c1-21-41(69-46-40(58)43(61-6)42(22(2)65-46)70-45-39(57)37(55)35(53)31(68-45)20-63-44-38(56)36(54)34(52)30(18-50)67-44)29(60-5)17-33(64-21)66-25-9-12-47(3)24(16-25)7-8-28-27(47)10-13-48(4)26(11-14-49(28,48)59)23-15-32(51)62-19-23/h15,21- 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-meth 1002.5 44566915 CHEMBL467975 BXGC0046037 3-((1R,4As,5R,6R,8As)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Propanoic Acid C17H28O4 SGEDHDKBIVWPIX-VUBIOHBQSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC(=O)O)C InChI=1S/C17H28O4/c1-11-4-6-13-16(2,12(11)5-7-15(20)21)9-8-14(19)17(13,3)10-18/h12-14,18-19H,1,4-10H2,2-3H3,(H,20,21)/t12-,13+,14-,16+,17+/m1/s1 3-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid 296.2 44577211 CHEMBL468394 BXGC0046038 n.a C30H46O3 HHQJBWYXBWOFJY-UKNDDCASSA-N OC1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C)CC1OC2=O)C)C)C InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22?,23?,26-,27+,28-,29+,30+/m0/s1 454.34 44566784 CHEMBL468457 BXGC0046039 3-(2-((1R,4As,5R,6R,8Ar)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Vinyl)-5-Methoxyfuran-2(5H)-One C21H30O5 CNXJVKMKGPSCDO-ZPBQUNJGSA-N COC1OC(=O)C(=C1)/C=C/[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O InChI=1S/C21H30O5/c1-13-5-8-16-20(2,10-9-17(23)21(16,3)12-22)15(13)7-6-14-11-18(25-4)26-19(14)24/h6-7,11,15-18,22-23H,1,5,8-10,12H2,2-4H3/b7-6+/t15-,16+,17-,18?,20+,21+/m1/s1 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one 362.21 44577207 CHEMBL468575 BXGC0046040 (+/-)-Balanophonin C20H20O6 GWCSSLSMGCFIFR-ONEGZZNKSA-N O=C/C=C/c1cc2c(c(c1)OC)OC(C2CO)c1ccc(c(c1)OC)O InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+ (E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal 356.13 14274764 CHEMBL468666 BXGC0046041 n.a C19H20O8 YYQIIYFULSWCHH-UHFFFAOYSA-N COC(=O)C1=C(C(=O)C(=CC1=O)OC)c1c(C)cc(c(c1OC)OC)OC InChI=1S/C19H20O8/c1-9-7-12(24-3)17(25-4)18(26-5)13(9)15-14(19(22)27-6)10(20)8-11(23-2)16(15)21/h7-8H,1-6H3 376.12 44577548 CHEMBL468864 BXGC0046042 Kazinol S C30H40O5 YTBAFGRFSDPCBF-UHFFFAOYSA-N C=CC(c1cc(CCCc2cc(O)c(c(c2CC=C(C)C)CC2OC2(C)C)O)c(cc1O)O)(C)C InChI=1S/C30H40O5/c1-8-29(4,5)23-14-20(24(31)17-25(23)32)11-9-10-19-15-26(33)28(34)22(16-27-30(6,7)35-27)21(19)13-12-18(2)3/h8,12,14-15,17,27,31-34H,1,9-11,13,16H2,2-7H3 5-[3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]propyl]-3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(3-methylbut-2-enyl)benzene-1,2-diol 480.29 44569902 50254431 CHEMBL469113 BXGC0046043 Yemenine A C18H19NO5 NWAYYOQRSAEORM-GYIHYUDTSA-N CC(=O)O[C@H]1C=C[C@@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18+/m0/s1 329.13 44559492 CHEMBL469438 BXGC0046044 Acridocarpusic acid C29H42O4 UZDDERPHRUGRNN-WUMMHROKSA-N O=C[C@@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=C[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C29H42O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h16-19,21-22H,6-15H2,1-5H3,(H,32,33)/t18-,19-,21-,22-,25+,26-,27-,28-,29+/m1/s1 454.31 44559545 CHEMBL469642 BXGC0046045 yemenine C C16H17NO5 RBDSXRNUXSBSRU-QJFMRHECSA-N O[C@@H]1C=C[C@@]23[C@H](C1)N(C[C@H]2O)C(c1c3cc2OCOc2c1)O InChI=1S/C16H17NO5/c18-8-1-2-16-10-5-12-11(21-7-22-12)4-9(10)15(20)17(6-14(16)19)13(16)3-8/h1-2,4-5,8,13-15,18-20H,3,6-7H2/t8-,13+,14-,15?,16-/m1/s1 303.11 44559493 CHEMBL469647 BXGC0046046 Triptofordin F4 C35H40O12 GPJJFVDRSCVAGP-USGKZMIQSA-N CC(=O)OCC12[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](OC(=O)C)C[C@](C32OC(C(C([C@H]1OC(=O)c1ccccc1)O)C3O)(C)C)(C)O InChI=1S/C35H40O12/c1-20(36)43-19-34-29(45-25(38)17-16-22-12-8-6-9-13-22)24(44-21(2)37)18-33(5,42)35(34)28(40)26(32(3,4)47-35)27(39)30(34)46-31(41)23-14-10-7-11-15-23/h6-17,24,26-30,39-40,42H,18-19H2,1-5H3/b17-16+/t24-,26?,27?,28?,29-,30+,33-,34?,35?/m0/s 652.25 5322134 BXGC0046047 Pawhuskin B C24H26O4 UAIWPLZXOFABMI-VOTSOKGWSA-N CC(=CCCC1(C)C=Cc2c(O1)cc(cc2O)/C=C/c1ccc(c(c1)O)O)C InChI=1S/C24H26O4/c1-16(2)5-4-11-24(3)12-10-19-21(26)14-18(15-23(19)28-24)7-6-17-8-9-20(25)22(27)13-17/h5-10,12-15,25-27H,4,11H2,1-3H3/b7-6+ 4-[(E)-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]ethenyl]benzene-1,2-diol 378.18 11199792 CHEMBL469723 BXGC0046048 n.a C30H48O3 TTWDARHAXFGTGH-JRZSEPMKSA-N OC[C@@]12CC[C@H]([C@@H]2[C@H]2[C@](CC1)(C)[C@]1(C)C[C@@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C InChI=1S/C30H48O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(24(19)30)8-9-22-27(5)12-11-23(33)26(3,4)25(27)21(32)16-29(22,28)7/h19-22,24-25,31-32H,1,8-17H2,2-7H3/t19-,20-,21+,22+,24+,25-,27+,28+,29+,30+/m0/s1 456.36 44559189 CHEMBL469826 BXGC0046049 n.a C30H48O3 MYNVTABAVQTEMV-CAUXFXQKSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)CO InChI=1S/C30H48O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h20-23,25,31-32H,1,7-18H2,2-6H3/t20-,21-,22-,23+,25+,27-,28+,29+,30+/m0/s1 456.36 44559220 CHEMBL469831 BXGC0046050 1-(5,7-Dihydroxy-2-Methyl-2-(4-Methylpent-3-Enyl)Chroman-8-Yl)-2-Methylpropan-1-One C20H28O4 YVSXEXZLBOZKPE-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)c(c(cc2O)O)C(=O)C(C)C)C InChI=1S/C20H28O4/c1-12(2)7-6-9-20(5)10-8-14-15(21)11-16(22)17(19(14)24-20)18(23)13(3)4/h7,11,13,21-22H,6,8-10H2,1-5H3 1-[5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-2-methylpropan-1-one 332.2 10359425 CHEMBL469854 BXGC0046051 Olean-12-ene-1,3-dione C30H46O2 YRHVBEUEHIVQFL-TZXKWDITSA-N O=C1CC(=O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C)(C)C InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-22H,10-18H2,1-8H3/t20-,21-,22-,27+,28+,29+,30-/m0/s1 438.35 14010969 CHEMBL469862 BXGC0046052 GARCIHOMBRONANE F C30H48O2 AAAKMEGSCBCTHX-OUWACTBKSA-N CC(=C/C=C\[C@H]([C@]1(C)CC=C2[C@@]1(C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)O)C)C InChI=1S/C30H48O2/c1-20(2)10-9-11-21(3)27(6)16-14-22-23-12-13-24-26(4,5)25(31)15-17-29(24,8)30(23,32)19-18-28(22,27)7/h9-11,14,21,23-25,31-32H,12-13,15-19H2,1-8H3/b11-9-/t21-,23+,24+,25-,27+,28-,29+,30-/m1/s1 440.37 44559176 CHEMBL470033 BXGC0046053 panepoxydione C11H12O4 SPHYQDXGWOASKY-PPKCKEKNSA-N O[C@@H](C1=CC(=O)[C@H]2[C@@H](C1=O)O2)C=C(C)C InChI=1S/C11H12O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7,10-12H,1-2H3/t7-,10+,11-/m1/s1 (1R,6S)-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione 208.07 11948666 CHEMBL499034 BXGC0046054 1-(5,7-Dihydroxy-2-Methyl-2-(4-Methylpent-3-Enyl)Chroman-6-Yl)-2-Methylpropan-1-One C20H28O4 AVDVVLYQVNLDRV-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)cc(c(c2O)C(=O)C(C)C)O)C InChI=1S/C20H28O4/c1-12(2)7-6-9-20(5)10-8-14-16(24-20)11-15(21)17(19(14)23)18(22)13(3)4/h7,11,13,21,23H,6,8-10H2,1-5H3 1-[5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-2-methylpropan-1-one 332.2 21580163 CHEMBL470257 BXGC0046055 Huratoxin C34H48O8 VWGORPXMXKBHER-WIECMINZSA-N CCCCCCCCC/C=C/C=C/[C@@]12O[C@H]3[C@@](O1)(C[C@@H]([C@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24+,25+,27+,28-,29+,30+,31-,3 584.33 44559594 CHEMBL470375 BXGC0046056 Betulone aldehyde C30H44O2 RHFMSWIBMNZMLY-CAUXFXQKSA-N O=C[C@@]12CC[C@H]([C@@H]2[C@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C(=C)C InChI=1S/C30H44O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h12-13,18,20-23,25H,1,8-11,14-17H2,2-7H3/t20-,21-,22-,23+,25+,27-,28+,29+,30+/m0/s1 436.33 44559212 CHEMBL470446 BXGC0046057 ACRIDOCARPUSIC ACID A C29H44O4 MIJIVKZGVCKVEG-WUMMHROKSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=C[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h16,18-19,21-22,30H,6-15,17H2,1-5H3,(H,32,33)/t18-,19-,21-,22-,25+,26-,27-,28-,29+/m1/s1 456.32 44559543 CHEMBL470461 BXGC0046058 Acridocarpusic acid D C29H46O3 PAUZLXLZBFVJQL-OOQZTYGSSA-N C[C@@H]1CC[C@]2(C(=C1)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O InChI=1S/C29H46O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h17-19,21-23,30H,7-16H2,1-6H3,(H,31,32)/t18-,19-,21+,22-,23-,26+,27-,28-,29+/m1/s1 442.34 44559546 CHEMBL470463 BXGC0046059 deoxyharringtonine C28H37NO8 WRCBXHDQHPUVHW-KBXBIZAPSA-N COC(=O)C[C@](C(=O)OC1C(=CC23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCC(C)C)O InChI=1S/C28H37NO8/c1-17(2)6-9-28(32,15-23(30)34-4)26(31)37-25-22(33-3)14-27-8-5-10-29(27)11-7-18-12-20-21(36-16-35-20)13-19(18)24(25)27/h12-14,17,24-25,32H,5-11,15-16H2,1-4H3/t24-,25?,27?,28+/m1/s1 515.25 56840949 BXGC0046060 dillenic acid B C30H46O4 WOKFCRPNGIVPEZ-FVYGZGRVSA-N O=C1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C InChI=1S/C30H46O4/c1-25(2)21-10-11-30(7)22(28(21,5)17-20(31)23(25)32)9-8-18-19-16-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h8,19,21-23,32H,9-17H2,1-7H3,(H,33,34)/t19-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1 470.34 10096278 CHEMBL470886 BXGC0046061 dillenic acid C C30H46O4 OLBGREBERCXYAJ-WBGWUSGSSA-N O[C@H]1CC(=O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3C[C@](C)(CC1)C(=O)O)C)(C)C InChI=1S/C30H46O4/c1-25(2)20-10-11-29(6)21(30(20,7)23(32)16-22(25)31)9-8-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-28(18,29)5/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,23-,26+,27-,28+,29+,30-/m0/s1 470.34 10050419 CHEMBL471081 BXGC0046062 (3S,4R,22R)-Cholesta-7,24-diene-3,4,22-triol C27H44O3 JGBRCVYPUYKCSI-LCKPLGNHSA-N CC(=CC[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H]([C@@H]2O)O)C)O)C InChI=1S/C27H44O3/c1-16(2)6-11-23(28)17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h6-7,17,19-25,28-30H,8-15H2,1-5H3/t17-,19+,20-,21-,22?,23+,24-,25+,26+,27+/m0/s1 416.33 44575585 CHEMBL471175 BXGC0046063 3-Oxooleana-1,12-dien-30-oic acid C30H44O3 UWNOCGGSGFYLGD-LRRFPYJLSA-N OC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C=CC(=O)C1(C)C)C InChI=1S/C30H44O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,11-12,20-22H,9-10,13-18H2,1-7H3,(H,32,33)/t20-,21-,22+,26+,27-,28-,29+,30+/m0/s1 452.33 44559752 CHEMBL471284 BXGC0046064 FUKANEDONE E C25H30O6 LHLJDPNWUZLDDY-YFWWFAMISA-N COc1ccc(c(c1)O)C(=O)[C@H]1C(=O)O[C@]([C@@H]1C)(C)CC/C=C(/Cc1occ(c1)C)\C InChI=1S/C25H30O6/c1-15(11-19-12-16(2)14-30-19)7-6-10-25(4)17(3)22(24(28)31-25)23(27)20-9-8-18(29-5)13-21(20)26/h7-9,12-14,17,22,26H,6,10-11H2,1-5H3/b15-7+/t17-,22+,25-/m1/s1 426.2 21593959 CHEMBL471594 BXGC0046065 n.a C20H26O5 WERAVKCWKIBKGM-DZDBYSCMSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@H]1OC(=O)[C@]23[C@H](C1)C(C)(C)CC[C@@H]2O InChI=1S/C20H26O5/c1-9-10-4-5-11-19-12(18(2,3)7-6-13(19)21)8-14(25-17(19)24)20(11,15(9)22)16(10)23/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14+,16+,19+,20-/m0/s1 346.18 44575567 CHEMBL472224 BXGC0046066 TMC 169 C24H35NO3 PBMWGTZJDVBFGK-YJEZAUDRSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CCCC(/C=C/C2=O)O)C)O)C InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18+,19?,20+,22+,24-/m1/s1 385.26 10762685 CHEMBL472639 BXGC0046067 Rhapontigenin C16H16O4 WHKSEHKYYXHCTA-ONEGZZNKSA-N COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1OC InChI=1S/C16H16O4/c1-19-15-6-5-11(9-16(15)20-2)3-4-12-7-13(17)10-14(18)8-12/h3-10,17-18H,1-2H3/b4-3+ 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzene-1,3-diol 272.1 44563762 50247221 CHEMBL473518 BXGC0046068 29-Acetoxy-3-oxotirucalla-7,24-diene-21-oic acid C32H48O5 WNBQUUXWPDCLBL-SURDOKLXSA-N CC(=O)OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@@H](C(=O)O)CCC=C(C)C)C)C InChI=1S/C32H48O5/c1-20(2)9-8-10-22(28(35)36)23-13-17-32(7)25-11-12-26-29(4,24(25)14-18-31(23,32)6)16-15-27(34)30(26,5)19-37-21(3)33/h9,11,22-24,26H,8,10,12-19H2,1-7H3,(H,35,36)/t22-,23-,24-,26+,29+,30+,31-,32+/m0/s1 512.35 10529766 CHEMBL474062 BXGC0046069 n.a C17H24O3 UJQVRPFUQYYCTH-NJINODPHSA-N CCCCCCCC1OC1[C@@H](C#CC#C[C@H](C=C)O)O InChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3/t14-,15+,16?,17?/m0/s1 276.17 44575260 CHEMBL474472 BXGC0046070 n.a C33H54N2 KGAYDDPUTKXMLL-SGZSBSDDSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(CCCc1ccccc1)C)C)C InChI=1S/C33H54N2/c1-24(34(4)5)29-16-17-30-28-15-14-26-23-27(35(6)22-10-13-25-11-8-7-9-12-25)18-20-32(26,2)31(28)19-21-33(29,30)3/h7-9,11-12,24,26-31H,10,13-23H2,1-6H3/t24-,26-,27-,28-,29+,30-,31-,32-,33+/m0/s1 478.43 10457807 CHEMBL474873 BXGC0046071 3,5-Diacetyltambulin C22H22O8 OKLNJBHIMGJZSP-UHFFFAOYSA-N COc1ccc(cc1)C1=C(OC(=O)C)Cc2c(O1)c(OC)c(cc2OC(=O)C)OC InChI=1S/C22H22O8/c1-12(23)28-17-11-18(26-4)22(27-5)21-16(17)10-19(29-13(2)24)20(30-21)14-6-8-15(25-3)9-7-14/h6-9,11H,10H2,1-5H3 414.13 44575419 CHEMBL476500 BXGC0046072 5-hydroxyisoavrainvilleol C14H12Br2O5 SEXYDDXUERLOFL-UHFFFAOYSA-N OCc1cc(O)c(c(c1Cc1cc(O)c(c(c1)Br)O)Br)O InChI=1S/C14H12Br2O5/c15-9-2-6(3-10(18)13(9)20)1-8-7(5-17)4-11(19)14(21)12(8)16/h2-4,17-21H,1,5H2 417.91 3081007 CHEMBL476883 BXGC0046073 2,5-Dimethoxy-Sorgoleone C23H32O4 ISZNSNPZAIWOAG-HZJYTTRNSA-N C=CC/C=C\C/C=C\CCCCCCCC1=C(OC)C(=O)C=C(C1=O)OC InChI=1S/C23H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21(26-2)18-20(24)23(19)27-3/h4,6-7,9-10,18H,1,5,8,11-17H2,2-3H3/b7-6-,10-9- 2,5-dimethoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione 372.23 21668690 CHEMBL477128 BXGC0046074 Dehydrogaertneroside C26H26O13 POWUQYYCVSQIAC-CMLHHFLRSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)C(=O)c2ccc(cc2)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H26O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-17,19-21,24-25,27-28,30-32H,9H2,1H3/t13-,16-,17-,19-,20+,21-,24-,25+,26-/m1/s1 546.14 44559438 CHEMBL477146 BXGC0046075 n.a C22H24O8 WKBAIQKBJAZKOF-BQYQJAHWSA-N COc1cc(/C=C/c2ccc(c(c2OC(=O)C)OC(=O)C)OC)cc(c1OC)OC InChI=1S/C22H24O8/c1-13(23)29-20-16(9-10-17(25-3)22(20)30-14(2)24)8-7-15-11-18(26-4)21(28-6)19(12-15)27-5/h7-12H,1-6H3/b8-7+ 416.15 5386548 CHEMBL477527 BXGC0046076 Ventiloquinone I C16H16O6 VWHXRHUUNCIKQF-UHFFFAOYSA-N COC1=C(O)C(=O)c2c(C1=O)cc1c(c2O)C(C)OC(C1)C InChI=1S/C16H16O6/c1-6-4-8-5-9-11(13(18)10(8)7(2)22-6)14(19)15(20)16(21-3)12(9)17/h5-7,18,20H,4H2,1-3H3 304.09 136117849 CHEMBL477725 BXGC0046077 n.a C21H16O10 MQYHSMXEWFHCOO-UHFFFAOYSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc1c(c2=O)ccc(c1OC(=O)C)OC(=O)C InChI=1S/C21H16O10/c1-9(22)27-13-7-16(29-11(3)24)18-17(8-13)31-20-14(19(18)26)5-6-15(28-10(2)23)21(20)30-12(4)25/h5-8H,1-4H3 428.07 44584695 CHEMBL477937 BXGC0046078 n.a C22H24O8 WKBAIQKBJAZKOF-FPLPWBNLSA-N COc1cc(/C=C\c2ccc(c(c2OC(=O)C)OC(=O)C)OC)cc(c1OC)OC InChI=1S/C22H24O8/c1-13(23)29-20-16(9-10-17(25-3)22(20)30-14(2)24)8-7-15-11-18(26-4)21(28-6)19(12-15)27-5/h7-12H,1-6H3/b8-7- 416.15 5386547 CHEMBL478148 BXGC0046079 Yadanziolide A C20H26O10 QXKKRGMRXXMDDP-MEBQBWJOSA-N OC[C@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C InChI=1S/C20H26O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8,10-15,21,23-26,28H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19-,20-/m0/s1 426.15 44584514 CHEMBL478566 BXGC0046080 (-)-epicatechin-3-O-benzoate C22H18O7 KYOUXLCBBPBCLD-NHCUHLMSSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1ccccc1)c1ccc(c(c1)O)O InChI=1S/C22H18O7/c23-14-9-17(25)15-11-20(29-22(27)12-4-2-1-3-5-12)21(28-19(15)10-14)13-6-7-16(24)18(26)8-13/h1-10,20-21,23-26H,11H2/t20-,21-/m1/s1 394.11 10453226 CHEMBL478577 BXGC0046081 physcion diacetate C20H16O7 NZOKPGYOGJBULF-UHFFFAOYSA-N COc1cc(OC(=O)C)c2c(c1)C(=O)c1c(C2=O)c(OC(=O)C)cc(c1)C InChI=1S/C20H16O7/c1-9-5-13-17(15(6-9)26-10(2)21)20(24)18-14(19(13)23)7-12(25-4)8-16(18)27-11(3)22/h5-8H,1-4H3 368.09 15081093 CHEMBL478752 BXGC0046082 Norathyriol tetraacetate C21H16O10 TWKVIVQREBQLIB-UHFFFAOYSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc1c(c2=O)cc(c(c1)OC(=O)C)OC(=O)C InChI=1S/C21H16O10/c1-9(22)27-13-5-18(30-12(4)25)20-19(6-13)31-15-8-17(29-11(3)24)16(28-10(2)23)7-14(15)21(20)26/h5-8H,1-4H3 428.07 44584697 CHEMBL478778 BXGC0046083 n.a C28H46O5 RDGFOCPOKUUIFP-FLMXEVAOSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@]([C@H](CC(=C)C(O)(C)C)O)(O)C)C)[C@H]1O)C InChI=1S/C28H46O5/c1-16(25(2,3)32)15-23(30)28(6,33)22-10-9-18-17-7-8-20-24(31)21(29)12-14-26(20,4)19(17)11-13-27(18,22)5/h8,17-19,21-24,29-33H,1,7,9-15H2,2-6H3/t17-,18-,19-,21-,22-,23-,24+,26+,27-,28-/m0/s1 462.33 44575597 CHEMBL478809 BXGC0046084 3beta-Hydroxytirucalla-7,24-diene-21-oic acid C30H48O3 CGPBVNAIDFBRJG-ZRMZZLDZSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)O)C InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,25-,28+,29-,30+/m0/s1 456.36 10695137 CHEMBL479306 BXGC0046085 rautandiol B C20H20O5 WZYPWKAIYULRHF-CJESRSHOSA-N Oc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1cc1CC(Oc1c2)C(O)(C)C InChI=1S/C20H20O5/c1-20(2,22)18-6-10-5-13-16(8-15(10)24-18)23-9-14-12-4-3-11(21)7-17(12)25-19(13)14/h3-5,7-8,14,18-19,21-22H,6,9H2,1-2H3/t14-,18?,19-/m0/s1 340.13 11551842 CHEMBL479479 BXGC0046086 clausamine B C19H17NO3 JUASZGNNULZOET-UHFFFAOYSA-N COc1cc2C(=O)OC(Cc2c2c1[nH]c1c2cccc1)C(=C)C InChI=1S/C19H17NO3/c1-10(2)15-8-12-13(19(21)23-15)9-16(22-3)18-17(12)11-6-4-5-7-14(11)20-18/h4-7,9,15,20H,1,8H2,2-3H3 307.12 10662509 CHEMBL479483 BXGC0046087 n.a C31H50N2 SRXWLQYLSKHWMI-WTIXRUGHSA-N CN([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)Cc1ccccc1 InChI=1S/C31H50N2/c1-22(32(4)5)27-14-15-28-26-13-12-24-20-25(33(6)21-23-10-8-7-9-11-23)16-18-30(24,2)29(26)17-19-31(27,28)3/h7-11,22,24-29H,12-21H2,1-6H3/t22-,24-,25-,26-,27+,28-,29-,30-,31+/m0/s1 450.4 10321546 CHEMBL479510 BXGC0046088 (R)-Alpha-Terpinyl[Alpha-L-(2-O-Galloyl)Arabinofuranosyl]-(1->6)-Beta-D-Glucopyranoside C28H40O14 ZPXRVNRKZYBYHR-CRIMJPFASA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC([C@@H]2CCC(=CC2)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H40O14/c1-12-4-6-14(7-5-12)28(2,3)42-26-23(36)22(35)20(33)18(40-26)11-38-27-24(21(34)17(10-29)39-27)41-25(37)13-8-15(30)19(32)16(31)9-13/h4,8-9,14,17-18,20-24,26-27,29-36H,5-7,10-11H2,1-3H3/t14-,17-,18+,20+,21-,22-,23+,24+,26-,27+/m0/s1 [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate 600.24 24879406 CHEMBL500762 BXGC0046089 23-Beta-Acetoxymoronic Acid C31H46O5 YTFJZCMZQXUYQM-DUKHJINKSA-N CC(=O)OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=C[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C31H46O5/c1-19-9-14-31(26(34)35)16-15-29(5)21(22(31)17-19)7-8-24-27(3)12-11-25(33)28(4,18-36-20(2)32)23(27)10-13-30(24,29)6/h17,19,21,23-24H,7-16,18H2,1-6H3,(H,34,35)/t19-,21-,23-,24-,27+,28-,29-,30-,31+/m1/s1 498.33 44559544 CHEMBL479532 BXGC0046090 clausamine A C18H15NO3 ZIULAOJCWJBSFK-UHFFFAOYSA-N CC(=C)C1OC(=O)c2c(C1)c1c(c(c2)O)[nH]c2c1cccc2 InChI=1S/C18H15NO3/c1-9(2)15-8-11-12(18(21)22-15)7-14(20)17-16(11)10-5-3-4-6-13(10)19-17/h3-7,15,19-20H,1,8H2,2H3 293.11 9994522 CHEMBL479682 BXGC0046091 3alpha,29-Dihydroxytirucalla-7,24-diene-21-oic acid C30H48O4 NWCRCEJGWLWBDH-NLTIPYINSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@@H](C(=O)O)CCC=C(C)C)C)C InChI=1S/C30H48O4/c1-19(2)8-7-9-20(26(33)34)21-12-16-30(6)23-10-11-24-27(3,22(23)13-17-29(21,30)5)15-14-25(32)28(24,4)18-31/h8,10,20-22,24-25,31-32H,7,9,11-18H2,1-6H3,(H,33,34)/t20-,21-,22-,24+,25+,27+,28+,29-,30+/m0/s1 472.36 10719252 CHEMBL479702 BXGC0046092 n.a C24H29NO6 XFPKJBMPXIIKGU-ZMUKGBGYSA-N CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 InChI=1S/C24H29NO6/c1-3-5-20(26)30-19-9-14-7-8-25-12-15-10-17-18(29-13-28-17)11-16(15)22(23(14)25)24(19)31-21(27)6-4-2/h9-11,19,22-24H,3-8,12-13H2,1-2H3/t19-,22-,23+,24+/m0/s1 427.2 44570429 CHEMBL479819 BXGC0046093 Tubuloside B C32H40O16 OSOFNYSIWGSNBA-BORBUMKPSA-N O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C)/C=C/c1ccc(c(c1)O)O InChI=1S/C32H40O16/c1-15-26(39)29(42)27(40)23(46-15)14-45-30-28(41)24(13-44-25(38)8-5-17-3-6-19(34)21(36)11-17)48-32(31(30)47-16(2)33)43-10-9-18-4-7-20(35)22(37)12-18/h3-8,11-12,15,23-24,26-32,34-37,39-42H,9-10,13-14H2,1-2H3/b8-5+/t15-,23-,24+,26-,27-,28+ [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 680.23 46228758 CHEMBL590315 BXGC0046094 Gambogenone C27H32O6 VEEKTRKRLASDJR-UHFFFAOYSA-N CC(=CCC12CC(=O)C(C(C(C1)C(=C)C)(C)C)C(=C(C2=O)C(=O)c1ccc(c(c1)O)O)O)C InChI=1S/C27H32O6/c1-14(2)9-10-27-12-17(15(3)4)26(5,6)22(20(30)13-27)24(32)21(25(27)33)23(31)16-7-8-18(28)19(29)11-16/h7-9,11,17,22,28-29,32H,3,10,12-13H2,1-2,4-6H3 452.22 CHEMBL480075 BXGC0046095 1Alpha,5Alpha-Bisacetoxy-8-Angeloyloxy-3Beta, 4Beta-Epoxy-Bisabola-7(14),10-Dien-2-One C24H32O8 ZCWNIRCWJUACBO-WQBDFGMASA-N C/C=C(\C(=O)OC(C(=C)C1[C@@H](OC(=O)C)[C@@H]2O[C@@]2(C(=O)[C@H]1OC(=O)C)C)CC=C(C)C)/C InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9-/t17?,18?,19-,20+,22-,24+/m0/s1 [2-[(1S,2R,4S,6S)-2,4-diacetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate 448.21 10527460 CHEMBL480078 BXGC0046096 6Beta-Hydroxy-3-Oxolup-20(29)-En-28-Oic Acid C30H46O4 FIADIPXEFYWJQV-SYNJDHFQSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC[C@@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C(=O)O InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h18-21,23-24,31H,1,8-16H2,2-7H3,(H,33,34)/t18-,19-,20+,21+,23+,24-,27+,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aS,13bR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 470.34 44559177 CHEMBL480109 BXGC0046097 6beta-hydroxyrosenonolactone C20H28O4 LLZLGNRWPHGJGY-VSKBKUQMSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)C(=O)[C@H]([C@H]1[C@@]32CCC[C@@]1(C(=O)O3)C)O)C InChI=1S/C20H28O4/c1-5-17(2)9-10-19(4)12(11-17)13(21)14(22)15-18(3)7-6-8-20(15,19)24-16(18)23/h5,12,14-15,22H,1,6-11H2,2-4H3/t12-,14+,15+,17+,18-,19+,20+/m0/s1 332.2 44575189 CHEMBL480473 BXGC0046098 Aspochalasin K C25H39NO5 VDFBOYQHOXIVOC-LJICDNDHSA-N CO[C@H]1[C@@H](O)CC/C(=C/[C@@H]2[C@]3(C(=O)C[C@@H]1O)C(=N[C@H]([C@@H]3[C@@H](C(=C2)C)C)CC(C)C)O)/C InChI=1S/C25H39NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-8-19(27)23(31-6)20(28)12-21(29)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27-28H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17+,18+,19+,20+,22+,23+,25-/m1/s1 433.28 44575563 CHEMBL480485 BXGC0046099 Fukanedone C C24H30O6 OFAXVXGIEWFHQV-UZJAXVDTSA-N C/C(=C\C(=O)C=C(C)C)/CCC[C@@]1(C)OC(=O)[C@@H]([C@H]1C)C(=O)c1ccc(cc1O)O InChI=1S/C24H30O6/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21(23(29)30-24)22(28)19-9-8-17(25)13-20(19)27/h8-9,11-13,16,21,25,27H,6-7,10H2,1-5H3/b15-12+/t16-,21+,24-/m1/s1 (3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-4,5-dimethyloxolan-2-one 414.2 11350513 CHEMBL480489 BXGC0046100 Acridocarpusic acid E C31H48O4 GEMWBGFUVFFPKG-YJXFNZILSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=C[C@H](C)CC1)C(=O)O)C)C InChI=1S/C31H48O4/c1-19-10-15-31(26(33)34)17-16-29(6)21(22(31)18-19)8-9-24-28(5)13-12-25(35-20(2)32)27(3,4)23(28)11-14-30(24,29)7/h18-19,21,23-25H,8-17H2,1-7H3,(H,33,34)/t19-,21-,23+,24-,25-,28+,29-,30-,31+/m1/s1 484.36 44559547 CHEMBL480498 BXGC0046101 6alpha-hydroxyadoxoside C17H26O11 GTEDLLYKAJRTNK-CBQOGAMZSA-N OC[C@H]1[C@H](O)C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H26O11/c1-25-15(24)8-5-26-16(11-6(8)2-9(20)7(11)3-18)28-17-14(23)13(22)12(21)10(4-19)27-17/h5-7,9-14,16-23H,2-4H2,1H3/t6-,7+,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 406.15 44575383 CHEMBL480665 BXGC0046102 4,7-Dimethyl-6-methoxytetralin-1-one C13H16O2 JUSSIJFTWFUOLF-UHFFFAOYSA-N COc1cc2C(C)CCC(=O)c2cc1C InChI=1S/C13H16O2/c1-8-4-5-12(14)11-6-9(2)13(15-3)7-10(8)11/h6-8H,4-5H2,1-3H3 204.12 10921623 CHEMBL480984 BXGC0046103 Isofraxoside C16H18O10 RVWWDDKOKZXKCJ-ZOLYHUHESA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)13(22)15(7)26-16-12(21)11(20)10(19)8(5-17)24-16/h2-4,8,10-12,16-17,19-22H,5H2,1H3/t8-,10-,11+,12-,16+/m1/s1 8-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 370.09 11508953 BXGC0046104 n.a C20H32O BYNLGAZDLCEGRX-TUKTXDRWSA-N OCC1=C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H32O/c1-18(2)8-4-9-19(3)16(18)7-10-20-11-14(5-6-17(19)20)15(12-20)13-21/h12,14,16-17,21H,4-11,13H2,1-3H3/t14-,16+,17-,19+,20-/m0/s1 288.25 44568536 CHEMBL481119 BXGC0046105 Xanthokeismins C C25H28O7 QVZYQQARMOXBPW-IRTNKAGMSA-N CC(=C)C(CCC([C@H]1Oc2c([C@@H]1O)c(O)c(cc2)C(=O)/C=C/c1ccc(cc1)O)(O)C)O InChI=1S/C25H28O7/c1-14(2)18(27)12-13-25(3,31)24-23(30)21-20(32-24)11-9-17(22(21)29)19(28)10-6-15-4-7-16(26)8-5-15/h4-11,18,23-24,26-27,29-31H,1,12-13H2,2-3H3/b10-6+/t18?,23-,24-,25?/m0/s1 (E)-1-[(2S,3S)-2-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 440.18 24970764 CHEMBL481120 BXGC0046106 1-O-butanoyllycorine C20H23NO5 HSXFFYXJBILABT-VVHHDAOASA-N CCCC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 InChI=1S/C20H23NO5/c1-2-3-17(23)26-20-14(22)6-11-4-5-21-9-12-7-15-16(25-10-24-15)8-13(12)18(20)19(11)21/h6-8,14,18-20,22H,2-5,9-10H2,1H3/t14-,18-,19+,20+/m0/s1 357.16 25147571 CHEMBL481180 BXGC0046107 n.a C20H23NO6 AMVDLCRDRNPXIY-ZNOCGUAXSA-N C[C@H](CC(=O)O[C@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2)O InChI=1S/C20H23NO6/c1-10(22)4-17(24)27-20-14(23)5-11-2-3-21-8-12-6-15-16(26-9-25-15)7-13(12)18(20)19(11)21/h5-7,10,14,18-20,22-23H,2-4,8-9H2,1H3/t10-,14+,18+,19-,20+/m1/s1 373.15 44570382 CHEMBL481181 BXGC0046108 n.a C16H12O5 HJZIUUTWDFVGOK-ZBEGNZNMSA-N Oc1ccc2c(c1)[C@@H]1Oc3c([C@@H]1CO2)cc1c(c3)OCO1 InChI=1S/C16H12O5/c17-8-1-2-12-10(3-8)16-11(6-18-12)9-4-14-15(20-7-19-14)5-13(9)21-16/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1 284.07 44575281 CHEMBL481262 BXGC0046109 rhyncophylline C22H28N2O4 DAXYUDFNWXHGBE-SSZFMOIBSA-N CO/C=C(/C1CC2N(CC1CC)CCC12C(=Nc2c1cccc2)O)\C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13- methyl (Z)-2-(6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate 384.2 3000634 BXGC0046110 13-Acetoxyloukacinol A C17H22O6 RKLCSLYSBLMPLN-HDKMNVHJSA-N CC(=O)OC[C@@]12O[C@@]34O[C@@H]1C[C@H]([C@]2(C)[C@@]3(C)CC(=O)C(=C4)C)O InChI=1S/C17H22O6/c1-9-6-17-14(3,7-11(9)19)15(4)12(20)5-13(22-17)16(15,23-17)8-21-10(2)18/h6,12-13,20H,5,7-8H2,1-4H3/t12-,13-,14-,15-,16-,17-/m1/s1 322.14 10567834 CHEMBL481448 BXGC0046111 bicyclol C19H18O9 KXMTXZACPVCDMH-UHFFFAOYSA-N COC(=O)c1cc(OC)c2c(c1c1c(CO)cc(c3c1OCO3)OC)OCO2 InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3 390.1 9821754 CHEMBL482035 BXGC0046112 Xanthokeismins B C25H28O7 SWONFSQDRVSFHS-VIUSQTLFSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)[C@H](O)[C@H](O2)C(C/C=C/C(O)(C)C)(O)C InChI=1S/C25H28O7/c1-24(2,30)13-4-14-25(3,31)23-22(29)20-19(32-23)12-10-17(21(20)28)18(27)11-7-15-5-8-16(26)9-6-15/h4-13,22-23,26,28-31H,14H2,1-3H3/b11-7+,13-4+/t22-,23-,25?/m0/s1 (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 440.18 24970765 CHEMBL482098 BXGC0046113 7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione C21H22O7 NKDVMZOMVJQUDC-ZZXKWVIFSA-N COc1cc(/C=C/C(=O)CC(=O)CC(c2ccc(c(c2)OC)O)O)ccc1O InChI=1S/C21H22O7/c1-27-20-9-13(4-7-17(20)24)3-6-15(22)11-16(23)12-19(26)14-5-8-18(25)21(10-14)28-2/h3-10,19,24-26H,11-12H2,1-2H3/b6-3+ 386.14 13888134 CHEMBL482608 BXGC0046114 n.a C24H32O9 LEVRALBKFMUOBN-BWGTVNLZSA-N CC(=O)OC[C@]1(C)CC[C@@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3[C@H](OC(=O)C)C[C@H](C1)C(=C)C2=O)O InChI=1S/C24H32O9/c1-11-14-7-15(33-13(3)26)17-22-10-32-24(30,23(17,8-14)19(11)28)20(29)18(22)21(4,6-5-16(22)27)9-31-12(2)25/h14-18,20,27,29-30H,1,5-10H2,2-4H3/t14-,15-,16+,17+,18-,20+,21+,22+,23+,24+/m1/s1 464.2 44586015 CHEMBL482707 BXGC0046115 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-TWMKSMIVSA-N O[C@@H]([C@H]1N(C)C(=O)[C@H]([C@@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16-,17+/m1/s1 297.14 10214903 CHEMBL482759 BXGC0046116 Belamcandal C32H48O6 PCXCPWDHJKSSOL-FYWQJHIMSA-N OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@]21CC[C@H]([C@@H]2O)/C(=C\C=C\C(=C)CCC=C(C)C)/COC(=O)C)(C)O InChI=1S/C32H48O6/c1-22(2)10-7-11-23(3)12-8-13-26(21-38-25(5)35)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10,12-13,20,28-30,33,36-37H,3,7,9,11,14-19,21H2,1-2,4-6H3/b12-8+,26-13-,27-24-/t28-,29+,30-,31-,32-/m0/s1 [(2E,4E)-2-[(3S,4S,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-10-methyl-6-methylideneundeca-2,4,9-trienyl] acetate 528.35 6398574 BXGC0046117 n.a C26H44O6 UBKDZASKYWHZPJ-SQFRFZBRSA-N OC[C@@H]1O[C@@H](O[C@](CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCCC3(C)C)C)(C=C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H44O6/c1-7-25(5,32-23-22(30)21(29)20(28)18(15-27)31-23)14-11-17-16(2)9-10-19-24(3,4)12-8-13-26(17,19)6/h7,9,17-23,27-30H,1,8,10-15H2,2-6H3/t17-,18-,19-,20-,21+,22+,23-,25-,26+/m0/s1 452.31 44576002 CHEMBL482820 BXGC0046118 n.a C24H34O7 CYDPIHCYNDWGMB-UNTXESCWSA-N OC[C@@H]1[C@@](C)(CC[C@@H]([C@@]21COC[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)OC(=O)C)COC(=O)C InChI=1S/C24H34O7/c1-14-17-5-6-18-23(9-17,21(14)28)12-29-13-24(18)19(10-25)22(4,11-30-15(2)26)8-7-20(24)31-16(3)27/h17-20,25H,1,5-13H2,2-4H3/t17-,18-,19-,20+,22+,23+,24+/m1/s1 434.23 44586016 CHEMBL482906 BXGC0046119 hyperibone J C31H46O5 SBGHJZAAIGGLGH-SPJBSYPASA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2([C@]3([C@]1(C(=O)C(C)C)C(=O)[C@](O3)(C2=O)CC=C(C)C)O)C)C InChI=1S/C31H46O5/c1-19(2)12-11-16-27(9)23(14-13-20(3)4)18-28(10)25(33)29(17-15-21(5)6)26(34)30(27,24(32)22(7)8)31(28,35)36-29/h12-13,15,22-23,35H,11,14,16-18H2,1-10H3/t23-,27+,28+,29+,30+,31-/m0/s1 498.33 44575718 CHEMBL483221 BXGC0046120 actinidione C21H24O6 BYPFMKISMDPPHB-UHFFFAOYSA-N COC1=C(OC)C(=O)C2=C(C1=O)CCCCC(O)CCc1cc2c(O)cc1 InChI=1S/C21H24O6/c1-26-20-18(24)14-6-4-3-5-13(22)9-7-12-8-10-16(23)15(11-12)17(14)19(25)21(20)27-2/h8,10-11,13,22-23H,3-7,9H2,1-2H3 372.16 11559771 CHEMBL483238 BXGC0046121 n.a C30H46O4 KNEXUHUBWRLDNK-ABDCSFLRSA-N O[C@H]1C[C@@]2(C)C(=CC[C@@]3([C@@H]2CC=C2[C@@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C(=O)O)C)C([C@@H]1O)(C)C InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,10,19-20,22-23,31-32H,9,11-17H2,1-7H3,(H,33,34)/t19-,20-,22+,23+,27-,28+,29+,30-/m0/s1 470.34 44576060 CHEMBL483444 BXGC0046122 SAUCERNEOL H C20H22O6 MUMFFBHTQFUOMR-HTGLOVNISA-N C[C@@H]([C@H]([C@@H](c1ccc2c(c1)OCO2)O)C)Cc1cc2OCOc2cc1O InChI=1S/C20H22O6/c1-11(5-14-7-18-19(8-15(14)21)26-10-25-18)12(2)20(22)13-3-4-16-17(6-13)24-9-23-16/h3-4,6-8,11-12,20-22H,5,9-10H2,1-2H3/t11-,12-,20+/m1/s1 358.14 44580017 CHEMBL483449 BXGC0046123 Harpagoside C24H30O11 KVRQGMOSZKPBNS-FOSABISFSA-N OCC1OC(O[C@H]2OC=C[C@]3(C2[C@](C)(OC(=O)/C=C\c2ccccc2)C[C@@H]3O)O)C(C(C1O)O)O InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7-/t14?,15-,17?,18?,19?,20?,21?,22+,23+,24-/m0/s1 [(1R,4aR,5S,7R)-4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-phenylprop-2-enoate 494.18 24085834 BXGC0046124 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-WCXIOVBPSA-N O[C@H]([C@@H]1N(C)C(=O)[C@@H]([C@@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17-/m1/s1 297.14 10125525 CHEMBL483752 BXGC0046125 n.a C28H46O6 ZTNQJRLNKSLKMO-QQYBNUSVSA-N C=C[C@](O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C)(CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,18,20-25,30-31H,1-2,10-16H2,3-8H3/t18-,20-,21-,22+,23+,24+,25-,27-,28+/m0/s1 478.33 44575995 CHEMBL484445 BXGC0046126 5,7,4'-Trihydroxy-6,3'-dimethoxyflavanon C17H16O7 UQPOQRIRWKIBNS-UHFFFAOYSA-N COc1cc(ccc1O)C1CC(=O)c2c(O1)cc(c(c2O)OC)O InChI=1S/C17H16O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-5,7,12,18,20-21H,6H2,1-2H3 332.09 14034286 CHEMBL484447 BXGC0046127 n.a C21H28O3 GJRGOZGOAXXZFQ-UHFFFAOYSA-N Oc1ccc(cc1)CCCCCCCCCc1c(O)cccc1O InChI=1S/C21H28O3/c22-18-15-13-17(14-16-18)9-6-4-2-1-3-5-7-10-19-20(23)11-8-12-21(19)24/h8,11-16,22-24H,1-7,9-10H2 328.2 44576027 CHEMBL484655 BXGC0046128 vernolepin methacrylate C19H20O6 WNGDKMLYWZSVCB-WSVVRNJXSA-N C=C[C@]12COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2 InChI=1S/C19H20O6/c1-6-19-7-12(24-16(20)9(2)3)13-10(4)18(22)25-15(13)14(19)11(5)17(21)23-8-19/h6,12-15H,1-2,4-5,7-8H2,3H3/t12-,13+,14+,15-,19+/m0/s1 344.13 44579832 CHEMBL484676 BXGC0046129 hyperxanthone D C18H16O6 YBIZIJLYKSWSGG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c(CC(C(=C)C)O)c(cc1)O InChI=1S/C18H16O6/c1-8(2)12(21)7-10-11(20)3-4-14-16(10)18(23)17-13(22)5-9(19)6-15(17)24-14/h3-6,12,19-22H,1,7H2,2H3 328.09 11450273 CHEMBL484836 BXGC0046130 wilforlide B C30H44O3 SNNNDALPPUPEKW-RSWVLDSRSA-N O=C1O[C@@H]2C[C@@]1(C)C[C@@H]1[C@@]2(C)CC[C@@]2(C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H44O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-21,23H,9-17H2,1-7H3/t19-,20-,21+,23+,26+,27+,28-,29+,30+/m0/s1 452.33 174362 CHEMBL484854 BXGC0046131 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-LTIDMASMSA-N O[C@H]([C@H]1N(C)C(=O)[C@@H]([C@@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16+,17-/m1/s1 297.14 10308386 CHEMBL485142 BXGC0046132 1-(3-phenylpropanoyl)-5H-pyrrol-2-one C13H13NO2 QRHSSWNCBJFZGH-UHFFFAOYSA-N O=C(N1CC=CC1=O)CCc1ccccc1 InChI=1S/C13H13NO2/c15-12-7-4-10-14(12)13(16)9-8-11-5-2-1-3-6-11/h1-7H,8-10H2 1-(3-phenylpropanoyl)-2H-pyrrol-5-one 215.09 11528614 BXGC0046133 Plukenetione A C33H40O4 OXIJJPXPEHKVOL-JMKBALHDSA-N CC(=CC[C@]12C[C@@H]3[C@@H]([C@@](C1=O)(CC=C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C=C(C)C)C InChI=1S/C33H40O4/c1-20(2)14-16-31-19-25-24(18-22(5)6)32(27(31)35,17-15-21(3)4)29(37)33(28(31)36,30(25,7)8)26(34)23-12-10-9-11-13-23/h9-15,18,24-25H,16-17,19H2,1-8H3/t24-,25+,31-,32+,33-/m0/s1 (1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione 500.29 44589660 CHEMBL485750 BXGC0046134 Salaspermic acid methyl ester C31H50O4 UZFRCCHTCLKPLT-ZCLXEWIESA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]12[C@H]3CC[C@@]([C@@H]2C)(OC1)O)C)C InChI=1S/C31H50O4/c1-20-30-10-8-21-27(4,22(30)9-11-31(20,33)35-19-30)15-17-29(6)23-18-26(3,24(32)34-7)13-12-25(23,2)14-16-28(21,29)5/h20-23,33H,8-19H2,1-7H3/t20-,21+,22+,23-,25-,26-,27-,28-,29+,30+,31+/m1/s1 486.37 44559600 CHEMBL485815 BXGC0046135 Ochrolifuanine E C29H36N4 WPRCHZNIQPXBQO-QTZZMGCWSA-N CC[C@H]1CN2CCC3C([C@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1c2cccc1)Nc1c3cccc1 InChI=1S/C29H36N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,23,26-27,29-32H,2,11-17H2,1H3/t18-,19-,23?,26-,27+,29?/m0/s1 (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine 440.29 44559859 CHEMBL486025 BXGC0046136 lithospermic acid C27H22O12 UJZQBMQZMKFSRV-WDMOTZMRSA-N O=C(O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23-,24+/m0/s1 (2S,3S)-4-[(E)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 538.11 95359683 BXGC0046137 5-METHOXYEVOFOLIN B C18H20O7 CZKPUZKGTUPACP-UHFFFAOYSA-N OCC(C(=O)c1ccc(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O InChI=1S/C18H20O7/c1-23-14-6-10(4-5-13(14)20)17(21)12(9-19)11-7-15(24-2)18(22)16(8-11)25-3/h4-8,12,19-20,22H,9H2,1-3H3 348.12 24898040 CHEMBL486902 BXGC0046138 Digitoxigenin 3-O-[O-Beta-Glucopyranosyl-(1->6)-O-Beta-Glucopyranosyl-(1->4)-3-O-Acetyl-Beta-Digitoxopyranoside] C43H66O18 QMFIJGFTYUHBOS-ABSSGRENSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](C)O[C@H](C[C@H]3OC(=O)C)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C43H66O18/c1-19-38(61-40-37(52)35(50)33(48)29(60-40)18-55-39-36(51)34(49)32(47)28(16-44)59-39)27(57-20(2)45)15-31(56-19)58-23-7-10-41(3)22(14-23)5-6-26-25(41)8-11-42(4)24(9-12-43(26,42)53)21-13-30(46)54-17-21/h13,19,22-29,31-40,44,47-53H,5-12,14- [(2R,3R,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5- 870.42 44566914 CHEMBL487262 BXGC0046139 Aminoglutethimide C13H16N2O2 ROBVIMPUHSLWNV-UHFFFAOYSA-N CCC1(CCC(=NC1=O)O)c1ccc(cc1)N InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17) 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione 232.12 2145 DB00357 9460 CHEMBL488 BXGC0046140 Isodojaponin A C24H32O9 GHFPBIGVWURSNB-NFNPFXJOSA-N CC(=O)O[C@H]1CC[C@@]([C@@H]2[C@]31CO[C@@]([C@H]2O)([C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O)(C)COC(=O)C InChI=1S/C24H32O9/c1-11-14-5-6-15-22-10-32-24(30,23(15,18(11)27)19(14)28)20(29)17(22)21(4,9-31-12(2)25)8-7-16(22)33-13(3)26/h14-17,19-20,28-30H,1,5-10H2,2-4H3/t14-,15-,16-,17+,19+,20-,21-,22+,23-,24-/m0/s1 464.2 25023159 CHEMBL488129 BXGC0046141 Dihydropterostilbene C16H18O3 WOOTZIKTRHIJPN-UHFFFAOYSA-N COc1cc(CCc2ccc(cc2)O)cc(c1)OC InChI=1S/C16H18O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h5-11,17H,3-4H2,1-2H3 4-[2-(3,5-dimethoxyphenyl)ethyl]phenol 258.13 146634 CHEMBL488414 BXGC0046142 n.a C24H32O12 MHLBJQVZNLCHBZ-NPWFAMOPSA-N COc1cc(ccc1OC)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H32O12/c1-24(30)9-13(25)12-6-7-33-22(17(12)24)36-23-20(28)19(27)18(26)16(35-23)10-34-21(29)11-4-5-14(31-2)15(8-11)32-3/h4-8,12-13,16-20,22-23,25-28,30H,9-10H2,1-3H3/t12-,13+,16+,17+,18+,19-,20+,22-,23-,24-/m0/s1 512.19 44575706 CHEMBL488723 BXGC0046143 Kayeassamin F C22H28O6 CCOHVVJBRSLHNZ-CVRLYYSRSA-N CCC(C(=O)c1c(O)c(CC=C(C)C)c2c(c1O)c(cc(=O)o2)[C@H](CC)O)C InChI=1S/C22H28O6/c1-6-12(5)19(25)18-20(26)13(9-8-11(3)4)22-17(21(18)27)14(15(23)7-2)10-16(24)28-22/h8,10,12,15,23,26-27H,6-7,9H2,1-5H3/t12?,15-/m0/s1 5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(2-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one 388.19 44546260 CHEMBL489071 BXGC0046144 interiotherin D C26H26O8 PFTANZOUWVSEQC-ZEZBFVHVSA-N C/C=C(\C(=O)O[C@@H]1[C@H](C)[C@H](C)C=C2[C@@]3(c4c1cc1OCOc1c4OC3)C(=O)C(=O)C(=C2)OC)/C InChI=1S/C26H26O8/c1-6-12(2)25(29)34-21-14(4)13(3)7-15-8-17(30-5)20(27)24(28)26(15)10-31-23-19(26)16(21)9-18-22(23)33-11-32-18/h6-9,13-14,21H,10-11H2,1-5H3/b12-6-,15-7-/t13-,14-,21-,26+/m1/s1 466.16 10050185 CHEMBL489756 BXGC0046145 5,7-Dihydroxy-3-(8-Hydroxy-2,2-Dimethyl-3,4-Dihydrochromen-5-Yl)Chromen-4-One C20H18O6 CFGUDCVYJGCIHR-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c2c1CCC(O2)(C)C)O InChI=1S/C20H18O6/c1-20(2)6-5-12-11(3-4-14(22)19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-4,7-9,21-23H,5-6H2,1-2H3 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-3,4-dihydrochromen-5-yl)chromen-4-one 354.11 11494111 CHEMBL490311 BXGC0046146 Kenganthranol B C30H36O5 HAPSTBPDRQRBSO-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1C(O)c1c(C2=O)c(O)cc(c1CC=C(C)C)C)O)C InChI=1S/C30H36O5/c1-15(2)8-11-19-18(7)14-22(31)25-23(19)29(34)24-20(12-9-16(3)4)27(32)21(13-10-17(5)6)28(33)26(24)30(25)35/h8-10,14,29,31-34H,11-13H2,1-7H3 1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one 476.26 11496609 CHEMBL490326 BXGC0046147 Dihydroschizandronic Acid C30H48O3 IIUXRYBFJIQPEV-KABYOLABSA-N OC(=O)C(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h19-23H,7-18H2,1-6H3,(H,32,33)/t19-,20?,21-,22+,23+,27-,28+,29-,30+/m1/s1 456.36 21626062 CHEMBL490332 BXGC0046148 3-Oximo-Olean-12-En-29-Oic Acid C30H47NO3 RLZCOBFZPKISJW-MELGGVAUSA-N O/N=C\1/CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C InChI=1S/C30H47NO3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31-34)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22,34H,9-18H2,1-7H3,(H,32,33)/b31-23-/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1 (2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 469.36 44566380 CHEMBL490347 BXGC0046149 (3S,4S)-4-[(3-Hydroxy-4,5-Dimethoxyphenyl)-(7-Methoxy-1,3-Benzodioxol-5-Yl)Methyl]-3-Methyloxolan-2-One C22H24O8 YQZUTLXALVVZEW-WHRCVXDFSA-N COc1cc(cc(c1OC)O)C([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H24O8/c1-11-14(9-28-22(11)24)19(12-5-15(23)20(27-4)16(6-12)25-2)13-7-17(26-3)21-18(8-13)29-10-30-21/h5-8,11,14,19,23H,9-10H2,1-4H3/t11-,14+,19?/m0/s1 (3S,4S)-4-[(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one 416.15 11690194 CHEMBL490349 BXGC0046150 MYRICANANIN E C22H26O7 VSWSCBZOQFDYLA-UHFFFAOYSA-N COC1Cc2cc(O)c(c(c2)c2cc(CCCCC1=O)c(c(c2OC)OC)O)O InChI=1S/C22H26O7/c1-27-18-10-12-8-14(20(26)17(24)9-12)15-11-13(6-4-5-7-16(18)23)19(25)22(29-3)21(15)28-2/h8-9,11,18,24-26H,4-7,10H2,1-3H3 402.17 44579886 CHEMBL491043 BXGC0046151 Fremontin Tetraacetate C28H26O10 GXUDMRDICMYDQL-UHFFFAOYSA-N C=CC(c1cc(OC(=O)C)c(cc1c1coc2c(c1=O)c(OC(=O)C)cc(c2)OC(=O)C)OC(=O)C)(C)C InChI=1S/C28H26O10/c1-8-28(6,7)21-12-23(37-16(4)31)22(36-15(3)30)11-19(21)20-13-34-24-9-18(35-14(2)29)10-25(38-17(5)32)26(24)27(20)33/h8-13H,1H2,2-7H3 [5-acetyloxy-3-[4,5-diacetyloxy-2-(2-methylbut-3-en-2-yl)phenyl]-4-oxochromen-7-yl] acetate 522.15 44566227 CHEMBL491160 BXGC0046152 21-(2-furyl)henicosa-14,16-diyn-1-ol C25H38O2 ASJAOJGETFTZHI-UHFFFAOYSA-N OCCCCCCCCCCCCCC#CC#CCCCCc1ccco1 InChI=1S/C25H38O2/c26-23-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-21-25-22-20-24-27-25/h20,22,24,26H,1-5,7,9,11,13-19,21,23H2 370.29 11639293 CHEMBL491175 BXGC0046153 Saucerneol G C20H20O6 NZZRRNMWPWPQPA-UHFFFAOYSA-N CC(C(C(=O)c1ccc2c(c1)OCO2)C)Cc1cc2OCOc2cc1O InChI=1S/C20H20O6/c1-11(5-14-7-18-19(8-15(14)21)26-10-25-18)12(2)20(22)13-3-4-16-17(6-13)24-9-23-16/h3-4,6-8,11-12,21H,5,9-10H2,1-2H3 1-(1,3-benzodioxol-5-yl)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one 356.13 25135943 CHEMBL491245 BXGC0046154 16-hydroxycarnosol C20H26O5 MWLHJCBZAWPKEY-NUDIBWDTSA-N OCC(c1cc2[C@H]3OC(=O)[C@@]4(c2c(c1O)O)[C@@H](C3)C(C)(C)CCC4)C InChI=1S/C20H26O5/c1-10(9-21)11-7-12-13-8-14-19(2,3)5-4-6-20(14,18(24)25-13)15(12)17(23)16(11)22/h7,10,13-14,21-23H,4-6,8-9H2,1-3H3/t10?,13-,14-,20+/m0/s1 346.18 44566424 CHEMBL491307 BXGC0046155 Trimethylfremontin C23H24O6 JVBWQMXKHDHBIZ-UHFFFAOYSA-N COc1cc(O)c2c(c1)occ(c2=O)c1cc(OC)c(cc1C(C=C)(C)C)OC InChI=1S/C23H24O6/c1-7-23(2,3)16-11-19(28-6)18(27-5)10-14(16)15-12-29-20-9-13(26-4)8-17(24)21(20)22(15)25/h7-12,24H,1H2,2-6H3 3-[4,5-dimethoxy-2-(2-methylbut-3-en-2-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one 396.16 11589323 CHEMBL491345 BXGC0046156 xanthoangelol J C25H30O5 BQRLJINJRBLFJV-XYOKQWHBSA-N CC(=CCCC(CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)(O)C)C InChI=1S/C25H30O5/c1-17(2)5-4-15-25(3,30)16-14-21-23(28)13-11-20(24(21)29)22(27)12-8-18-6-9-19(26)10-7-18/h5-13,26,28-30H,4,14-16H2,1-3H3/b12-8+ 410.21 11675925 CHEMBL491512 BXGC0046157 3-[4,5-Dimethoxy-2-(2-Methylbut-3-En-2-Yl)Phenyl]-5,7-Dimethoxychromen-4-One C24H26O6 AAXMSKLPUMPSGN-UHFFFAOYSA-N COc1cc(OC)c2c(c1)occ(c2=O)c1cc(OC)c(cc1C(C=C)(C)C)OC InChI=1S/C24H26O6/c1-8-24(2,3)17-12-19(28-6)18(27-5)11-15(17)16-13-30-21-10-14(26-4)9-20(29-7)22(21)23(16)25/h8-13H,1H2,2-7H3 3-[4,5-dimethoxy-2-(2-methylbut-3-en-2-yl)phenyl]-5,7-dimethoxychromen-4-one 410.17 11661504 CHEMBL491514 BXGC0046158 Kaur-16-ene-11beta,15beta-diol C20H32O2 CAFQISIWCGVCME-SKSNXLECSA-N O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCCC([C@H]1CC3)(C)C)[C@@H](C2=C)O InChI=1S/C20H32O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15-,16+,17-,19-,20-/m1/s1 304.24 101689864 CHEMBL3426506 BXGC0046159 4-[(7-Methoxy-1,3-Benzodioxol-5-Yl)-(3,4,5-Trimethoxyphenyl)Methyl]-3-Methylideneoxolan-2-One C23H24O8 NXCYGTFQPAUJIS-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)C(C1COC(=O)C1=C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H24O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,15,20H,1,10-11H2,2-5H3 4-[(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methylideneoxolan-2-one 428.15 9867239 CHEMBL491522 BXGC0046160 n.a C23H30O4 WUIAFOCKBCEKLG-UHFFFAOYSA-N COc1cccc(c1C(=O)CCCCCCCCc1ccc(cc1)O)OC InChI=1S/C23H30O4/c1-26-21-12-9-13-22(27-2)23(21)20(25)11-8-6-4-3-5-7-10-18-14-16-19(24)17-15-18/h9,12-17,24H,3-8,10-11H2,1-2H3 370.21 44576023 CHEMBL491790 BXGC0046161 1-(2-hydroxy-6-methoxyphenyl)-9-(4-methoxyphenyl)-1-nonanone C23H30O4 FTCDLTSVWNEFFF-UHFFFAOYSA-N COc1ccc(cc1)CCCCCCCCC(=O)c1c(O)cccc1OC InChI=1S/C23H30O4/c1-26-19-16-14-18(15-17-19)10-7-5-3-4-6-8-11-20(24)23-21(25)12-9-13-22(23)27-2/h9,12-17,25H,3-8,10-11H2,1-2H3 370.21 13965862 CHEMBL491791 BXGC0046162 n.a C24H32O4 DBXOINQVJUWNRR-UHFFFAOYSA-N COc1ccc(cc1)CCCCCCCCC(=O)c1c(OC)cccc1OC InChI=1S/C24H32O4/c1-26-20-17-15-19(16-18-20)11-8-6-4-5-7-9-12-21(25)24-22(27-2)13-10-14-23(24)28-3/h10,13-18H,4-9,11-12H2,1-3H3 384.23 13965863 CHEMBL491993 BXGC0046163 n.a C21H28O4 NPECRGHPSAVCMJ-UHFFFAOYSA-N Oc1ccc(cc1)CCCCCCCCC(c1c(O)cccc1O)O InChI=1S/C21H28O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,18,22-25H,1-6,8-9H2 344.2 44576024 CHEMBL491994 BXGC0046164 n.a C24H34O6 GFPPTQYNSHRMQH-OELQTSQBSA-N CO[C@]12CC[C@@]3(CO1)[C@H](C2)CC[C@@H]1[C@@H]3C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C InChI=1S/C24H34O6/c1-21-16(14-9-20(26)29-12-14)5-6-24(21,27)17-4-3-15-11-23(28-2)8-7-22(15,13-30-23)18(17)10-19(21)25/h9,15-19,25,27H,3-8,10-13H2,1-2H3/t15-,16+,17+,18-,19+,21-,22+,23+,24-/m0/s1 418.24 44573471 CHEMBL493006 BXGC0046165 n.a C29H40O10 HZPBAEMQRBYDPW-ZERDVMLBSA-N C/C=C(\C(=O)O[C@@H]1CC[C@@]2([C@]3([C@H]1[C@@](C)(C[C@@H](C1=CC(=O)OC1)O)[C@H](C)C[C@@H]3OC(=O)C)COC(=O)C)CO2)/C InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7-/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1 548.26 44566360 CHEMBL493852 BXGC0046166 ORBICULIN B C29H34O8 YGASMTNLTDWIAV-SHTGXHFHSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccco1)C(O2)(C)C)C InChI=1S/C29H34O8/c1-17-13-14-22(34-18(2)30)28(5)23(35-25(31)19-10-7-6-8-11-19)16-20-24(29(17,28)37-27(20,3)4)36-26(32)21-12-9-15-33-21/h6-12,15,17,20,22-24H,13-14,16H2,1-5H3/t17-,20-,22+,23+,24-,28+,29-/m1/s1 510.23 10697040 CHEMBL493856 BXGC0046167 (20R,22R)-2beta,3beta,14,20,22-Pentahydroxy-6-oxo-5beta-stigmasta-7,24-diene-27-oic acid delta-lactone C29H42O7 LLXAAKCFCCZZLC-FORVDKSSSA-N CCC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C InChI=1S/C29H42O7/c1-6-16-11-24(36-25(33)15(16)2)28(5,34)23-8-10-29(35)18-12-20(30)19-13-21(31)22(32)14-26(19,3)17(18)7-9-27(23,29)4/h12,17,19,21-24,31-32,34-35H,6-11,13-14H2,1-5H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 502.29 44566367 CHEMBL494055 BXGC0046168 Cycloaltilisin 7 C25H26O5 VSBUTPUUSVOZDI-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)cc(c1c2OC(CC1=O)c1ccc(cc1)O)O)C InChI=1S/C25H26O5/c1-15(2)5-4-11-25(3)12-10-18-22(30-25)14-20(28)23-19(27)13-21(29-24(18)23)16-6-8-17(26)9-7-16/h5-10,12,14,21,26,28H,4,11,13H2,1-3H3 5-hydroxy-2-(4-hydroxyphenyl)-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one 406.18 11811595 50260287 CHEMBL494579 BXGC0046169 n.a C26H34O11 PURXKVQXMAJBLE-BOZADOMPSA-N OC[C@H]1O[C@@H](Oc2c(CC(O)C)cc3c(c2O)[C@@]2(C)CCC(=C([C@@H]2CC3=O)C(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O11/c1-10-4-5-26(3)14(17(10)24(34)35)8-15(29)13-7-12(6-11(2)28)23(20(31)18(13)26)37-25-22(33)21(32)19(30)16(9-27)36-25/h7,11,14,16,19,21-22,25,27-28,30-33H,4-6,8-9H2,1-3H3,(H,34,35)/t11?,14-,16+,19+,21-,22+,25-,26-/m0/s1 522.21 24879401 CHEMBL494628 BXGC0046170 (11Bs)-7,11-Dihydroxy-3,4,9,11B-Tetramethyl-1,2,8,9-Tetrahydronaphtho[2,1-F][1]Benzofuran-6-One C20H22O4 IQGPVLVWUUPQMQ-IEOXRBHFSA-N CC1Cc2c(O1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CCC(=C2C)C InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10?,20-/m0/s1 (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one 326.15 44577053 CHEMBL494641 BXGC0046171 decumbesterone C29H46O7 VEIMPAGTQSNXNE-JMNVJSFWSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@]([C@@H](CC(C(=C)C)C(O)C)O)(O)C)C InChI=1S/C29H46O7/c1-15(2)17(16(3)30)11-25(34)28(6,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,4)18(19)7-9-27(24,29)5/h12,16-18,20,22-25,30,32-36H,1,7-11,13-14H2,2-6H3/t16?,17?,18-,20-,22+,23-,24-,25+,26+,27+,28-,29+/m0/s1 506.32 44566372 CHEMBL495061 BXGC0046172 isoboonein C9H14O3 DPDXVBIWZBJGSX-NGJRWZKOSA-N O=C1OC[C@@H]2[C@@H](C1)C[C@@H]([C@@H]2C)O InChI=1S/C9H14O3/c1-5-7-4-12-9(11)3-6(7)2-8(5)10/h5-8,10H,2-4H2,1H3/t5-,6-,7+,8+/m1/s1 170.09 44566204 CHEMBL495275 BXGC0046173 1-O-Deacetylohchinolide B C33H42O9 LHFRBMWFNLUYCY-ABMVXICKSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C2)c1ccoc1)(C)[C@H](C[C@H]3OC(=O)C)O)C)\C InChI=1S/C33H42O9/c1-8-16(2)30(37)42-29-27-28-31(5,15-39-27)24(40-18(4)34)13-23(35)32(28,6)22-12-25(36)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,29)7/h8-10,14,20-24,27-29,35H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,27-,28+,29-,31-,32+,33-/m1/s1 582.28 11421886 CHEMBL495473 BXGC0046174 stilbostemin I 2''-beta-D-glucopyranoside C22H28O9 CCGODXURPZCVAL-BTIADNNISA-N OC[C@H]1O[C@@H](OC(C(c2ccccc2)O)c2cc(OC)cc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O9/c1-28-14-8-13(9-15(10-14)29-2)21(17(24)12-6-4-3-5-7-12)31-22-20(27)19(26)18(25)16(11-23)30-22/h3-10,16-27H,11H2,1-2H3/t16-,17?,18-,19+,20-,21?,22+/m1/s1 436.17 11662058 CHEMBL495643 BXGC0046175 n.a C25H36O6 RYCPLJPOJZTHII-IOINDQDPSA-N C/C=C(\C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@@H]1C(=C)C(CC1OC1(C)C)OC(=O)/C(=C\C)/C)/C InChI=1S/C25H36O6/c1-9-14(3)22(26)28-18(12-20-24(6,7)30-20)16(5)17-11-21-25(8,31-21)13-19(17)29-23(27)15(4)10-2/h9-10,17-21H,5,11-13H2,1-4,6-8H3/b14-9-,15-10-/t17-,18?,19-,20?,21-,25+/m1/s1 432.25 11575639 CHEMBL496647 BXGC0046176 n.a C39H65BrN4O9 LUHSXKWLOOLDHE-JOVLXUHASA-N BrC#CCCC[C@H]([C@H](C(=N[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1CCC[C@@H]1C(=O)N([C@H](C(=O)OCC)C(C)C)C)[C@@H](CC)C)C(C)C)C)C(C)C)O)C)O InChI=1S/C39H65BrN4O9/c1-13-26(9)33(37(49)44-22-18-19-28(44)35(47)42(11)31(24(5)6)38(50)52-14-2)53-39(51)32(25(7)8)43(12)36(48)30(23(3)4)41-34(46)27(10)29(45)20-16-15-17-21-40/h23-33,45H,13-16,18-20,22H2,1-12H3,(H,41,46)/t26-,27-,28-,29-,30-,31+,32+,33-/m 812.39 BXGC0046177 1-hydroxy-4,7-dimethoxy-1-(2-oxopropyl)phenanthren-2-one C19H18O5 VPXKSBCKKMQYCS-UHFFFAOYSA-N COC1=CC(=O)C(c2c1c1ccc(cc1cc2)OC)(O)CC(=O)C InChI=1S/C19H18O5/c1-11(20)10-19(22)15-7-4-12-8-13(23-2)5-6-14(12)18(15)16(24-3)9-17(19)21/h4-9,22H,10H2,1-3H3 326.12 11645552 CHEMBL498076 BXGC0046178 n.a C33H40O7 IODSNYIAYCZZQE-NQHFIICKSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](O)[C@H]([C@]3([C@@]1(OC2(C)C)[C@H](C)CC[C@@H]3OC/C=C/c1ccccc1)C)OC(=O)c1ccccc1 InChI=1S/C33H40O7/c1-21-18-19-25(37-20-12-15-23-13-8-6-9-14-23)32(5)29(39-30(36)24-16-10-7-11-17-24)27(35)26-28(38-22(2)34)33(21,32)40-31(26,3)4/h6-17,21,25-29,35H,18-20H2,1-5H3/b15-12+/t21-,25+,26-,27-,28-,29-,32+,33-/m1/s1 548.28 44561175 CHEMBL498861 BXGC0046179 Cerebroside 1 C44H83NO9 DCBUKXJYPRDHOR-GHGJWGTDSA-N CCCCCCCCCCCCCCCCCCC(C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52)/b24-22+,3 769.61 6915884 CHEMBL498910 BXGC0046180 7,2'-didesacetoxyaustrospicatine C37H51NO8 CBAKLDDYQIIIJT-DDQXOTRXSA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1CC[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C37H51NO8/c1-21-28-18-27-19-31(43-23(3)39)22(2)33(36(27,6)7)34(44-24(4)40)35(45-25(5)41)37(28,8)17-16-30(21)46-32(42)20-29(38(9)10)26-14-12-11-13-15-26/h11-15,27-31,34-35H,1,16-20H2,2-10H3/t27-,28-,29-,30+,31+,34-,35+,37-/m1/s1 637.36 44566206 CHEMBL498971 BXGC0046181 Myrtucommulone G C40H56O9 LSRMQOHHJSQPQG-PMDINLICSA-N CCCCCC(=O)c1c(O)c2c(c3c1O[C@]1(O)C(C)(C)C(=O)C(C([C@H]1[C@@H]3C(C)C)O)(C)C)OC1=C([C@@H]2C(C)C)C(=O)C(C(=O)C1(C)C)(C)C InChI=1S/C40H56O9/c1-14-15-16-17-20(41)23-28(42)24-21(18(2)3)26-31(43)36(6,7)34(45)38(10,11)33(26)48-29(24)25-22(19(4)5)27-32(44)37(8,9)35(46)39(12,13)40(27,47)49-30(23)25/h18-19,21-22,27,32,42,44,47H,14-17H2,1-13H3/t21-,22-,27-,32?,40+/m1/s1 (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione 680.39 44587064 CHEMBL499011 BXGC0046182 n.a C33H40O9 HTDMMTFGWKAEPQ-SMRDCPINSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]23[C@@]4([C@@]1(C)CC[C@@H](C4=C)OC(=O)c1ccccc1)[C@@H]([C@@H](C3(C)C)CC(=O)[C@H]2C)OC(=O)C InChI=1S/C33H40O9/c1-17-24(37)16-23-26(39-19(3)34)33-18(2)25(42-29(38)22-12-10-9-11-13-22)14-15-31(33,8)27(40-20(4)35)28(41-21(5)36)32(17,33)30(23,6)7/h9-13,17,23,25-28H,2,14-16H2,1,3-8H3/t17-,23+,25+,26-,27+,28+,31+,32-,33-/m1/s1 580.27 15385065 CHEMBL499106 BXGC0046183 Neoeuonymine C36H45NO17 NKTOESKXBIEREY-PSPDKWEVSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4O)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)23-27(43)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15?,16?,23-,25-,26+,27 763.27 44583775 CHEMBL499170 BXGC0046184 n.a C36H30O16.2Na MWJURDLCVAFZSU-CFHFNVEYSA-L OC(=O)[C@H](OC(=O)C1=Cc2cc(O)c(cc2[C@H](C1C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)[O-])c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)[O-].[Na+].[Na+] InChI=1S/C36H30O16.2Na/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16;;/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48);;/q;2*+1/p-2/t29- 716.14 44575667 CHEMBL499304 BXGC0046185 SCORTECHINONE V C34H38O10 AHDPKXPJJKSIRA-QTOFBMCISA-N COc1cc2c(c3c1[C@](C/C=C(/C(=O)O)\C)(OC3(C)C)C(=O)O)oc1c(c2=O)c(O)c(c2c1C(C)(C)[C@H](O2)C)CC=C(C)C InChI=1S/C34H38O10/c1-15(2)10-11-18-25(35)21-26(36)19-14-20(41-9)22-23(28(19)43-29(21)24-27(18)42-17(4)32(24,5)6)33(7,8)44-34(22,31(39)40)13-12-16(3)30(37)38/h10,12,14,17,35H,11,13H2,1-9H3,(H,37,38)(H,39,40)/b16-12+/t17-,34+/m1/s1 606.25 44559275 CHEMBL499350 BXGC0046186 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(-Beta-D-Xylopyranosyl-(1->4)]- C77H123NO40 TYZQUEGBQIPUMH-MTABPQSOSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H] InChI=1S/C77H123NO40/c1-29(81)78-44-49(92)58(115-67-53(96)50(93)47(90)37(20-79)109-67)39(26-107-63-54(97)56(35(85)23-103-63)113-64-51(94)45(88)33(83)21-104-64)111-62(44)112-43-13-14-73(7)40(72(43,5)6)12-15-74(8)41(73)11-10-31-32-18-71(3,4)16-17-77(32,42(8 [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2 1701.76 44566573 CHEMBL499449 BXGC0046187 3-(4-Methoxyphenyl)-5,6-dimethoxy-7-[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one C30H36O15 ACYJGXHSBCMABJ-RMRQORCVSA-N COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1OC)c(=O)c(co2)c1ccc(cc1)OC InChI=1S/C30H36O15/c1-12-20(31)23(34)25(36)29(43-12)42-11-18-22(33)24(35)26(37)30(45-18)44-17-9-16-19(28(40-4)27(17)39-3)21(32)15(10-41-16)13-5-7-14(38-2)8-6-13/h5-10,12,18,20,22-26,29-31,33-37H,11H2,1-4H3/t12-,18+,20-,22+,23+,24-,25+,26+,29+,30+/m0/s1 636.21 25178391 CHEMBL499535 BXGC0046188 camarinic acid C32H48O6 BVPSHWDVSJULFR-XQBPNQHDSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@@H]([C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CCC1[C@@]32CC[C@](C1(C)C)(OC3)O)C)C(=O)O)C InChI=1S/C32H48O6/c1-18-16-24(38-20(3)33)31(26(34)35)14-12-28(6)21(25(31)19(18)2)8-9-23-29(28,7)11-10-22-27(4,5)32(36)15-13-30(22,23)17-37-32/h8,18-19,22-25,36H,9-17H2,1-7H3,(H,34,35)/t18-,19+,22?,23+,24-,25+,28-,29-,30-,31-,32-/m1/s1 528.35 44583717 CHEMBL499596 BXGC0046189 calamistrin D C37H68O6 JOHOCUBTTQAHLI-NWGXSNPTSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(CCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H68O6/c1-3-4-5-6-7-12-15-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-19-24-32(38)23-18-14-11-9-8-10-13-17-22-31-29-30(2)42-37(31)41/h29-30,32-36,38-40H,3-28H2,1-2H3/t30-,32?,33-,34+,35+,36+/m0/s1 608.5 10371515 CHEMBL499675 BXGC0046190 3Beta-O-[Beta-D Glucopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl] Olean-12-En-28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl]Ester C59H96O26 OTPKBELVFIMVQF-YRHVYBGRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H InChI=1S/C59H96O26/c1-24-34(63)37(66)41(70)50(78-24)84-47-29(21-61)80-48(44(73)40(47)69)77-23-30-36(65)39(68)43(72)52(81-30)85-53(75)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)82-49-45(74)46(27(62)22-76-4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R, 1220.62 44585663 CHEMBL499677 BXGC0046191 1-Hydroxy-2-methyl-3-(3-O-acetyl-2-O-beta-D-rhamnopyranosyl-beta-D-glucopyranosyloxy)-6-hydroxy-9,10-anthraquinone C29H32O15 VUDKIFFLIMSULN-LQSUUQPMSA-N OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(c2C)O)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)33)22(36)13-5-4-12(32)6-14(13)21(15)35)42-29-27(26(41-11(3)31)23(37)17(8-30)43-29)44-28-25(39)24(38)20(34)10(2)40-28/h4-7,10,17,20,23-30,32-34,37-39H,8H2,1-3H3/t10-,17-,20-,23-,24+,25+,26+,27-,28+,29-/m1/s1 620.17 44575694 CHEMBL499694 BXGC0046192 n.a C36H30O16.K YXYPLLBWBBKVFR-XXBGQOOISA-M OC(=O)[C@H](OC(=O)C1=Cc2cc(O)c(cc2[C@@H]([C@H]1C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)[O-].[K+] InChI=1S/C36H30O16.K/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16;/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48);/q;+1/p-1/t29-,30-,3 717.15 44575678 CHEMBL499711 BXGC0046193 Symplocososide I C65H102O24 YCHGIXLNIKTVEP-BEROLFNESA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)OC(=O)C)O[C@@H]1O[C@H](CO InChI=1S/C65H102O24/c1-15-32(5)55(78)89-54-53(85-41(70)25-31(4)18-16-17-30(2)3)60(7,8)26-35-34-19-20-39-62(11)23-22-40(61(9,10)38(62)21-24-63(39,12)64(34,13)51(76)52(77)65(35,54)29-68)84-59-50(88-58-46(75)44(73)42(71)36(27-66)82-58)48(81-33(6)69)47(49(87- methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahy 1266.68 44566492 CHEMBL499858 BXGC0046194 5-[2-(3,5-Dimethoxyphenyl)Ethyl]-2-Methoxyphenol C17H20O4 WOLBPQLCPNJXGD-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)OC)cc(c1)OC InChI=1S/C17H20O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h6-11,18H,4-5H2,1-3H3 5-[2-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenol 288.14 153349 CHEMBL499970 BXGC0046195 n.a C27H44O4 FWCXELAAYFYCSR-AIGCNLGPSA-N C[C@@H]1CC[C@@]2(OC1)OC1C([C@@H]2C)[C@@]2([C@@H](C1)C1CC[C@@H]3[C@](C1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18?,19?,20+,21-,22-,23?,24?,25+,26+,27-/m1/s1 432.32 10025825 BXGC0046196 cis-goniothalamicin formal C36H64O7 SDKARZPCUWBYQS-ZNCZBVFOSA-N CCCCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H]1OCO[C@@H](CC1)CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O InChI=1S/C36H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-32(38)33-23-24-35(43-33)34-22-21-31(40-27-41-34)19-16-14-15-18-30(37)26-29-25-28(2)42-36(29)39/h25,28,30-35,37-38H,3-24,26-27H2,1-2H3/t28-,30+,31+,32-,33-,34+,35+/m0/s1 608.47 10675222 CHEMBL500074 BXGC0046197 n.a C40H60O10 KAFKWCHAVNDCBL-IIUXYXQJSA-N CC(=O)OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)OC(=O)C)(C)CC=C1[C@H]3[C@@H](OC(=O)C)C[C@@H]2[C@]1(C)C[C@H]([C@@H](C2(C)C)OC(=O)C)OC(=O)C)C InChI=1S/C40H60O10/c1-21(2)28-17-30(48-24(5)43)34-39(12)14-13-27-33(38(39,11)15-16-40(28,34)20-46-22(3)41)29(47-23(4)42)18-32-36(8,9)35(50-26(7)45)31(49-25(6)44)19-37(27,32)10/h13,21,28-35H,14-20H2,1-12H3/t28-,29-,30+,31+,32-,33-,34+,35-,37+,38-,39+,40+/m 700.42 21629626 CHEMBL500193 BXGC0046198 (?)-Mitralactonine C21H20N2O4 JPMVRCYAYSSAIH-NRFANRHFSA-N COC(=O)C1=C2C=C3N(C[C@@]2(OC1=O)CC)CCc1c3[nH]c2c1cccc2 InChI=1S/C21H20N2O4/c1-3-21-11-23-9-8-13-12-6-4-5-7-15(12)22-18(13)16(23)10-14(21)17(19(24)26-2)20(25)27-21/h4-7,10,22H,3,8-9,11H2,1-2H3/t21-/m0/s1 364.14 10522789 BXGC0046199 Ent-Naringeninyl-(I-3Alpha,Ii-8)-4'-O-Methylnaringenin C31H26O10 XNZXBSSGLCCBPV-FEVFIROASA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)[C@H]1[C@@H](Oc2c(C1O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C31H26O10/c1-39-18-8-4-14(5-9-18)23-13-22(37)25-20(35)12-21(36)27(31(25)40-23)28-29(38)26-19(34)10-17(33)11-24(26)41-30(28)15-2-6-16(32)7-3-15/h2-12,23,28-30,32-36,38H,13H2,1H3/t23-,28+,29?,30-/m0/s1 (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(2R,3R)-4,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydrochromen-4-one 558.15 44575248 CHEMBL500482 BXGC0046200 Crocetin Monogentibiosyl Ester C32H44O14 VULLCGFNYWDRHL-CCHFYQIXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23- (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid 652.27 44575352 CHEMBL500492 BXGC0046201 (6R,7R,8R)-Goniodiol 8-acetate C15H16O5 VWWLVBSOTCIVHI-BPLDGKMQSA-N CC(=O)O[C@@H]([C@@H]([C@H]1CC=CC(=O)O1)O)c1ccccc1 InChI=1S/C15H16O5/c1-10(16)19-15(11-6-3-2-4-7-11)14(18)12-8-5-9-13(17)20-12/h2-7,9,12,14-15,18H,8H2,1H3/t12-,14-,15-/m1/s1 276.1 44566800 CHEMBL500869 BXGC0046202 (2,4-cis and trans)-Mosinone A C36H62O7 MFMVPOLQJBZZHS-UCOKPGBNSA-N CCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(=O)CCCC[C@@H]1CC(C(=O)O1)CC(=O)C)O)O InChI=1S/C36H62O7/c1-3-4-5-6-7-8-9-10-11-12-15-22-32(39)34-24-25-35(43-34)33(40)23-16-13-14-19-30(38)20-17-18-21-31-27-29(26-28(2)37)36(41)42-31/h11-12,29,31-35,39-40H,3-10,13-27H2,1-2H3/b12-11-/t29?,31-,32-,33-,34-,35-/m1/s1 606.45 44566673 CHEMBL501021 BXGC0046203 n.a C36H56O9 SJWFVJQRLFKNKC-MFZFMSHOSA-N O[C@@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)[C@@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)C[C@@]2(O1)O[C@@H]([C@]1([C@@H]2C1)C)O)C InChI=1S/C36H56O9/c1-17-12-36(22-14-31(22,4)29(41)45-36)44-20-13-33(6)21-11-18(37)27-30(2,3)23(43-28-26(40)25(39)19(38)15-42-28)7-8-35(27)16-34(21,35)10-9-32(33,5)24(17)20/h17-29,37-41H,7-16H2,1-6H3/t17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,31- 632.39 44587005 CHEMBL501026 BXGC0046204 Octa-O-Acetylhyperoside C37H36O20 TVRPKUGAMSRLJH-CHLLVNLZSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC(=O)C)cc(c3)OC(=O)C)c2ccc(c(c2)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C37H36O20/c1-15(38)47-14-29-33(52-20(6)43)35(53-21(7)44)36(54-22(8)45)37(56-29)57-34-31(46)30-27(51-19(5)42)12-24(48-16(2)39)13-28(30)55-32(34)23-9-10-25(49-17(3)40)26(11-23)50-18(4)41/h9-13,29,33,35-37H,14H2,1-8H3/t29-,33+,35+,36-,37+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate 800.18 14283880 CHEMBL501162 BXGC0046205 (+)-Costaricine C35H38N2O6 DLKOEMSGKYGCFE-FQLXRVMXSA-N COc1ccc(cc1Oc1ccc(cc1)C[C@H]1NCCc2c1cc(O)c(c2)OC)C[C@H]1NCCc2c1cc(O)c(c2)OC InChI=1S/C35H38N2O6/c1-40-32-9-6-22(15-29-27-20-31(39)34(42-3)18-24(27)11-13-37-29)16-35(32)43-25-7-4-21(5-8-25)14-28-26-19-30(38)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36-39H,10-15H2,1-3H3/t28-,29-/m1/s1 582.27 10325943 CHEMBL501222 BXGC0046206 Rabdosiin C36H30O16 VKWZFIDWHLCPHJ-DKZWVQASSA-N OC(=O)[C@H](OC(=O)C1=Cc2cc(O)c(cc2[C@H](C1C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)O InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/t29-,30-,31-,32?/m1/s1 718.15 5316938 CHEMBL501243 BXGC0046207 Subalpinoside C37H56O14 YZMYUSLXATVAEH-ZKZOCXKNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H56O14/c1-17-33(51-34-32(44)31(43)30(42)26(15-38)50-34)24(40)13-28(47-17)49-21-7-9-35(3)20(12-21)5-6-23-22(35)8-10-36(4)29(19-11-27(41)46-16-19)25(48-18(2)39)14-37(23,36)45/h11,17,20-26,28-34,38,40,42-45H,5-10,12-16H2,1-4H3/t17-,20-,21+,22+,23 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclo 724.37 44566922 CHEMBL501279 BXGC0046208 4'-O-Beta-D-Glucosyl-9-O-(6' '-Deoxysaccharosyl)Olivil C38H54O22 NVEGRZMDXHGAHQ-ZBBDYMFJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)CO[C@@H]([C@H]2COC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23-,24- (2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-4-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxymethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenoxy] 862.31 21591949 50260210 CHEMBL501388 BXGC0046209 ohchinolal C34H44O10 JOVDKZRXWAATEG-HLIKQWNHSA-N COC(=O)C[C@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC(=O)C)(C)C=O)O InChI=1S/C34H44O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30-34(7,23(33(25,29)6)13-26(38)40-8)27-18(3)21(12-22(27)43-30)20-10-11-41-15-20/h9-11,15-16,21-25,28-30,37H,12-14H2,1-8H3/b17-9+/t21-,22-,23+,24-,25+,28-,29+,30-,32-,33+,34-/m1/ 612.29 44584372 CHEMBL501420 BXGC0046210 ajugaside A C32H50O14 AKJKBBDQAFRAJQ-BVTVIDMQSA-N OC[C@H]1O[C@@H](OC[C@@]2(C)CCC[C@]3([C@H]2CCc2c3c(O)c(c(c2)C(CO)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H50O14/c1-14(10-33)16-9-15-5-6-19-31(2,13-43-29-26(41)24(39)21(36)17(11-34)44-29)7-4-8-32(19,3)20(15)23(38)28(16)46-30-27(42)25(40)22(37)18(12-35)45-30/h9,14,17-19,21-22,24-27,29-30,33-42H,4-8,10-13H2,1-3H3/t14?,17-,18-,19+,21-,22-,24+,25+,26- 658.32 10770608 CHEMBL501422 BXGC0046211 Methyl 24-acetoxypolpunonate C33H52O5 KHXONCDDHKTKRA-CEIIXAQYSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)COC(=O)C)C)C InChI=1S/C33H52O5/c1-21-23(35)9-10-25-30(5)16-18-32(7)26-19-29(4,27(36)37-8)14-13-28(26,3)15-17-31(32,6)24(30)11-12-33(21,25)20-38-22(2)34/h21,24-26H,9-20H2,1-8H3/t21-,24-,25-,26+,28+,29+,30+,31+,32-,33-/m0/s1 528.38 44559601 CHEMBL501488 BXGC0046212 n.a C27H30O14 IODWPQMAPBGFAM-ZETRQFANSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C27H30O14/c1-10-3-12-17(14(30)4-10)21(33)18-13(19(12)31)5-11(37-2)6-15(18)39-25-23(22(34)20(32)16(7-28)40-25)41-26-24(35)27(36,8-29)9-38-26/h3-6,16,20,22-26,28-30,32,34-36H,7-9H2,1-2H3/t16-,20-,22+,23-,24+,25-,26+,27-/m1/s1 578.16 44584613 CHEMBL501523 BXGC0046213 n.a C38H44O10 PDYSCTLBKPHLJG-KGXOALGVSA-N COC(=O)C[C@H]1[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@H]([C@@]([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC(=O)C)(C)C=O)O InChI=1S/C38H44O10/c1-21-25(24-14-15-45-19-24)16-26-32(21)38(5)27(17-31(43)44-6)37(4)29(48-30(42)13-12-23-10-8-7-9-11-23)18-28(41)36(3,20-39)34(37)33(35(38)47-26)46-22(2)40/h7-15,19-20,25-29,33-35,41H,16-18H2,1-6H3/b13-12+/t25-,26-,27+,28-,29+,33-,34+,35- 660.29 44584370 CHEMBL501692 BXGC0046214 1-Hydroxy-2-methyl-3-(2-O-beta-D-rhamnopyranosyl-beta-D-glucopyranosyloxy)-6-hydroxy-9,10-anthraquinone C27H30O14 UMBHTGLJTANWCB-YORKFUMESA-N OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(c2C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H30O14/c1-8-14(6-13-16(17(8)30)20(33)11-4-3-10(29)5-12(11)19(13)32)39-27-25(23(36)21(34)15(7-28)40-27)41-26-24(37)22(35)18(31)9(2)38-26/h3-6,9,15,18,21-31,34-37H,7H2,1-2H3/t9-,15-,18-,21-,22+,23+,24+,25-,26+,27-/m1/s1 578.16 44575695 CHEMBL501915 BXGC0046215 Dadahol A C39H38O12 IKHAPHPJWABCCU-WGSZPKJISA-N COc1cc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)cc(c1OC(C(c1ccc(c(c1)OC)O)O)COC(=O)/C=C/c1ccc(cc1)O)OC InChI=1S/C39H38O12/c1-46-32-23-28(12-17-31(32)42)38(45)35(24-50-37(44)19-11-26-8-15-30(41)16-9-26)51-39-33(47-2)21-27(22-34(39)48-3)5-4-20-49-36(43)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,35,38,40-42,45H,20,24H2,1-3H3/b5-4+,18-10+,19-11+ 698.24 10908643 CHEMBL501943 BXGC0046216 Chrestfoline C C37H36N2O2 WZDZCOAWFXDCTD-UHFFFAOYSA-N COc1cc(Cn2c3ccccc3c3c2c2C=CC(Oc2c(c3)C)(C)CCC=C(C)C)cc2c1[nH]c1c2cccc1 InChI=1S/C37H36N2O2/c1-23(2)11-10-17-37(4)18-16-28-35-30(19-24(3)36(28)41-37)27-13-7-9-15-32(27)39(35)22-25-20-29-26-12-6-8-14-31(26)38-34(29)33(21-25)40-5/h6-9,11-16,18-21,38H,10,17,22H2,1-5H3 540.28 375157 CHEMBL502119 BXGC0046217 Isoannonacin C35H64O7 DGQPZGGOYKKJLX-LVBQAKHDSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCC(CCCCCC1OC(=O)C(C1)CC(=O)C)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28?,29?,30?,31-,32-,33-,34-/m0/s1 596.47 44584481 CHEMBL502181 BXGC0046218 3-(4-Methoxyphenyl)-5,6-dimethoxy-7-[3-O-[6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one C42H56O24 QEKIVVXNXGCBKQ-BJZIEULXSA-N COc1ccc(cc1)c1coc2c(c1=O)c(OC)c(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)OC InChI=1S/C42H56O24/c1-14-24(43)29(48)32(51)39(61-14)59-12-21-27(46)31(50)34(53)41(64-21)66-38-28(47)22(13-60-40-33(52)30(49)25(44)15(2)62-40)65-42(35(38)54)63-20-10-19-23(37(57-5)36(20)56-4)26(45)18(11-58-19)16-6-8-17(55-3)9-7-16/h6-11,14-15,21-22,24-25,2 944.32 25178390 CHEMBL502187 BXGC0046219 hippocaesculin C40H62O8 FWXLVXABZRYLST-XUOZYSPWSA-N C/C=C(\C(=O)O[C@H]1[C@H](OC(=O)/C(=C/C)/C)C(C)(C)C[C@@H]2[C@@]1(CO)[C@H](O)[C@H](O)[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)/C InChI=1S/C40H62O8/c1-12-22(3)33(45)47-31-32(48-34(46)23(4)13-2)40(21-41)25(20-35(31,5)6)24-14-15-27-37(9)18-17-28(42)36(7,8)26(37)16-19-38(27,10)39(24,11)29(43)30(40)44/h12-14,25-32,41-44H,15-21H2,1-11H3/b22-12+,23-13-/t25-,26-,27+,28-,29-,30+,31-,32-,37- 670.44 44559628 CHEMBL502209 BXGC0046220 5,4'-dihydroxy-6,7-dimethoxyflavanone C17H16O6 DEOJMRBCCZJDEC-UHFFFAOYSA-N COc1cc2OC(CC(=O)c2c(c1OC)O)c1ccc(cc1)O InChI=1S/C17H16O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-6,8,12,18,20H,7H2,1-2H3 316.09 14078484 CHEMBL502359 BXGC0046221 Xanthene-9-thione C13H8OS VKLOKHJKPPJQMM-UHFFFAOYSA-N S=c1c2ccccc2oc2c1cccc2 InChI=1S/C13H8OS/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H 212.03 300362 CHEMBL502408 BXGC0046222 3-Beta-O-[Beta-D-Glucopyranosyl-(1->2)-Beta-D-Glucuronopyranosyl]-21Beta-O-[(2E)-3,7-Dimethyl-2,6-Octadienoyl]-22Alpha-O-(2-Methylbutanoyl)-R1-Barrigenol C57H90O19 ORGUHEZYVWCXQM-XUFQKQDVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(/CCC=C(C)C)\C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C57H90O19/c1-13-29(5)49(70)76-47-46(73-36(60)23-28(4)16-14-15-27(2)3)52(6,7)24-31-30-17-18-34-54(10)21-20-35(53(8,9)33(54)19-22-55(34,11)56(30,12)44(66)45(67)57(31,47)26-59)72-51-43(40(64)39(63)42(74-51)48(68)69)75-50-41(65)38(62)37(61)32(25-58)7 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropice 1078.61 16099392 CHEMBL502690 BXGC0046223 3beta-[[2-O-[3-O-(4-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyl]-alpha-L-arabinopyranosyl]oxy]oleana-12-ene-28-oic acid methyl ester C54H88O21 DFDNXBAKTBKOJE-OQYFAZLGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)OC)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C54H88O21/c1-24-33(58)42(74-45-39(64)37(62)41(29(22-56)71-45)73-44-38(63)36(61)35(60)28(21-55)70-44)40(65)46(69-24)75-43-34(59)27(57)23-68-47(43)72-32-13-14-51(6)30(50(32,4)5)12-15-53(8)31(51)11-10-25-26-20-49(2,3)16-18-54(26,48(66)67-9)19-17-52( 1072.58 10629958 CHEMBL502879 BXGC0046224 Hyponine A C41H47NO19 SVQKBYJINGPBHL-KSTPHJKESA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)c1ccco1)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-22(5)45)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(59-37(50)26-13-11-15-52-26)41(40,39(32,9)51)61-38(27,8)16-54-36(49)25-12-10-14-42-28(18)25/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t1 857.27 44583771 CHEMBL503171 BXGC0046225 Ebenifoline E III C48H51NO18 CLGCPUMGHCEASW-ORWJBWFWSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C48H51NO18/c1-24-25(2)41(54)64-38-36(62-28(5)52)40(66-43(56)31-18-13-10-14-19-31)47(23-59-26(3)50)39(65-42(55)30-16-11-9-12-17-30)35(61-27(4)51)33-37(63-29(6)53)48(47,46(38,8)58)67-45(33,7)22-60-44(57)32-20-15-21-49-34(24)32/h9-21,24-25,33,35-40, 929.31 10102324 CHEMBL503222 BXGC0046226 (4As,6Ar,6Ar,6Br,8Ar,10S,12Ar,14Bs)-10-Hydroxy-6A-[(E)-4-(4-Hydroxy-3-Methoxyphenyl)-2-Oxobut-3-Enyl]-2,2,6B,9,9,12A-Hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid C40H56O6 VFJODNONXFOWFG-IWFHGSTGSA-N COc1cc(/C=C/C(=O)C[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)CC(CC4)(C)C)C(=O)O)ccc1O InChI=1S/C40H56O6/c1-35(2)18-19-39(34(44)45)20-21-40(23-26(41)10-8-25-9-12-29(42)30(22-25)46-7)27(28(39)24-35)11-13-32-37(5)16-15-33(43)36(3,4)31(37)14-17-38(32,40)6/h8-12,22,28,31-33,42-43H,13-21,23-24H2,1-7H3,(H,44,45)/b10-8+/t28-,31-,32+,33-,37-,38+,39 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 632.41 44583700 CHEMBL503336 BXGC0046227 Hypoglaunine A C41H47NO20 ZWMDSFIGEYLEIP-PEWXIWONSA-N CC(=O)O[C@H]1[C@@H]2OC(=O)C(C)(O)C(C)c3ccncc3C(=O)OC[C@@]3(O[C@@]4([C@@]2(C)O)[C@]([C@H]1OC(=O)C)(COC(=O)c1ccco1)[C@H](OC(=O)C)[C@@H]([C@@H]3[C@H]4OC(=O)C)OC(=O)C)C InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-35(49)26-11-10-14-53-26)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t1 873.27 44583768 CHEMBL503359 BXGC0046228 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-YYIAUSFCSA-N O[C@@H]([C@H]1N(C)C(=O)[C@@H]([C@@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16-,17-/m1/s1 297.14 10214905 CHEMBL503380 BXGC0046229 Kadcoccilactone E C29H40O7 NBZDXWQJHKPYOE-HNBWECBUSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@@]1(O)CC[C@]4(C(=CC[C@@H]4[C@@H]([C@@H]([C@@H]4C=C(C(=O)O4)C)O)C)[C@@H]1CC[C@H]3C(O2)(C)C)C InChI=1S/C29H40O7/c1-15-12-20(34-25(15)32)24(31)16(2)17-6-7-18-19-8-9-21-26(3,4)35-22-13-23(30)36-29(21,22)14-28(19,33)11-10-27(17,18)5/h7,12,16-17,19-22,24,31,33H,6,8-11,13-14H2,1-5H3/t16-,17+,19-,20-,21-,22+,24-,27+,28-,29+/m0/s1 500.28 24970759 CHEMBL503463 BXGC0046230 Taxuspine X C39H48O13 VOVBOUNKNIVZDV-AXCJLGEXSA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1OC(=O)/C=C/c1ccccc1)OC(=O)C)\C)/OC(=O)C)O)C InChI=1S/C39H48O13/c1-21-31(48-24(4)41)18-30-34(50-26(6)43)17-29(20-47-23(3)40)33(52-35(45)16-15-28-13-11-10-12-14-28)19-32(49-25(5)42)22(2)38(51-27(7)44)37(46)36(21)39(30,8)9/h10-17,30-34,37,46H,18-20H2,1-9H3/b16-15+,29-17+,38-22-/t30-,31-,32-,33-,34-,37 724.31 44566205 CHEMBL503539 BXGC0046231 n.a C44H70O16 HSOMTBUZSIVDQK-OJQSNVAUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t1 854.47 44575743 CHEMBL503620 BXGC0046232 7-epi-10-deacetylcephalomannine C43H51NO13 ADDGUHVEJPNWQZ-WLNUZSSLSA-N C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O)\C InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50) 789.34 14758690 CHEMBL503720 BXGC0046233 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(2-O-Cynnamoyl), (3-O-(2E,6Alp C96H143NO43 CRGQIUWGNKROHI-JLEVOCTESA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H] InChI=1S/C96H143NO43/c1-13-91(9,120)27-17-18-43(2)79(118)134-73-52(105)38-126-85(76(73)133-60(107)24-21-46-19-15-14-16-20-46)138-75-64(110)54(39-122-45(4)101)130-86(77(75)139-83-70(116)72(51(104)37-125-83)136-87-78(117)95(121,41-99)42-128-87)140-88(119)96 [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(E)-3-phenylprop-2 1997.9 44566569 CHEMBL503852 BXGC0046234 3-Beta-Hydroxy-27-P-(E)-Coumaroyloxyurs-12-En-28-Oic Acid C39H54O5 NOTLGMDYQMIWNO-ZBFFZJPBSA-N O=C(C[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)[C@@H](CC3)C)C(=O)O)/C=C/c1ccc(cc1)O InChI=1S/C39H54O5/c1-24-15-20-38(34(43)44)21-22-39(23-28(41)12-9-26-7-10-27(40)11-8-26)29(33(38)25(24)2)13-14-31-36(5)18-17-32(42)35(3,4)30(36)16-19-37(31,39)6/h7-13,24-25,30-33,40,42H,14-23H2,1-6H3,(H,43,44)/b12-9+/t24-,25+,30+,31-,32+,33+,36+,37-,38+,39 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 602.4 44583698 CHEMBL503874 BXGC0046235 IRYANTHERIN L C35H38O7 YMKNHLSWQAAXRA-WPLOMWCUSA-N COc1cc(O)c(c(c1C(=O)CCc1ccc(cc1)OC)O)[C@@H]([C@H]([C@@H](Cc1ccc(cc1)O)C)C)c1ccc(cc1)O InChI=1S/C35H38O7/c1-21(19-24-5-12-26(36)13-6-24)22(2)32(25-10-14-27(37)15-11-25)34-30(39)20-31(42-4)33(35(34)40)29(38)18-9-23-7-16-28(41-3)17-8-23/h5-8,10-17,20-22,32,36-37,39-40H,9,18-19H2,1-4H3/t21-,22+,32+/m1/s1 570.26 10053760 CHEMBL503892 BXGC0046236 Balanophotannin G C29H26O19.2K POJLFNLRUDCDSB-DOJHFFIFSA-L O=C(O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c3c2[C@@H]2[C@@H](OC(=O)[C@@]2(O3)CC(=O)O)C(=O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)[O-])[O-].[K+].[K+] InChI=1S/C29H26O19.2K/c30-11-3-1-9(5-12(11)31)2-4-16(35)46-27-22(39)21(38)20(37)14(45-27)8-44-26(42)10-6-13(32)19(36)23-17(10)18-24(25(40)41)47-28(43)29(18,48-23)7-15(33)34;;/h1-6,14,18,20-22,24,27,30-32,36-39H,7-8H2,(H,33,34)(H,40,41);;/q;2*+1/p-2/b4-2+; dipotassium;(1R,3aR,8bR)-3a-(carboxylatomethyl)-8-[[(2R,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxycarbonyl]-5,6-dihydroxy-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1-carboxylate 676.09 24862053 CHEMBL504285 BXGC0046237 tripfordine A C36H45NO18 YISOUQSWAUFAAP-KYCLAKFMSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](O)[C@H]3[C@@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,25-,26-,2 779.26 44583867 CHEMBL504312 BXGC0046238 cycloheterphyllin peracetate C36H36O10 XPLGPCNCLXWQHN-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c3cc(OC(=O)C)c(cc3OC(c1c2=O)C=C(C)C)OC(=O)C)OC(=O)C)C InChI=1S/C36H36O10/c1-17(2)10-11-22-32-23(12-13-36(8,9)46-32)33(43-21(7)39)30-31(40)29-28(14-18(3)4)44-25-16-27(42-20(6)38)26(41-19(5)37)15-24(25)35(29)45-34(22)30/h10,12-16,28H,11H2,1-9H3 628.23 44566810 CHEMBL504407 BXGC0046239 Kadcoccilactone J C28H36O10 QVDSQJYLZJYHMK-KILDTERBSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@@]1(O)C[C@H](O)[C@]45[C@@]6([C@@H]1[C@@H](C[C@H]3C(O2)(C)C)O)O[C@H]6C[C@@H]5[C@@H]([C@H](O4)C1C=C(C(=O)O1)C)C InChI=1S/C28H36O10/c1-11-5-15(34-23(11)32)21-12(2)13-6-19-28(36-19)22-14(29)7-16-24(3,4)35-18-8-20(31)37-26(16,18)10-25(22,33)9-17(30)27(13,28)38-21/h5,12-19,21-22,29-30,33H,6-10H2,1-4H3/t12-,13+,14+,15?,16-,17-,18+,19-,21-,22+,25-,26+,27+,28+/m0/s1 532.23 44567837 CHEMBL504449 BXGC0046240 Kadcoccilactone A C30H44O7 SHJXIADUURYPSM-LISQSKDTSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@@]1(O)CC[C@]4([C@@]([C@@H]1CC[C@H]3C(O2)(C)C)(C)CC[C@@]4(O)[C@@H]([C@@H]1CC=C(C(=O)O1)C)C)C InChI=1S/C30H44O7/c1-17-7-8-19(35-24(17)32)18(2)30(34)14-11-26(5)21-10-9-20-25(3,4)36-22-15-23(31)37-29(20,22)16-28(21,33)13-12-27(26,30)6/h7,18-22,33-34H,8-16H2,1-6H3/t18-,19+,20+,21+,22-,26+,27+,28+,29-,30-/m1/s1 516.31 24970700 CHEMBL504455 BXGC0046241 Symplocososide G C64H100O24 IGZKUEHSCWAURC-MWQVYKFBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C) InChI=1S/C64H100O24/c1-14-31(5)55(79)88-53-52(84-40(69)24-30(4)17-15-16-29(2)3)59(7,8)25-34-33-18-19-38-61(11)22-21-39(60(9,10)37(61)20-23-62(38,12)63(33,13)50(75)51(76)64(34,53)28-67)83-58-49(87-57-45(74)43(72)41(70)35(26-65)81-57)47(80-32(6)68)46(48(86- (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropice 1252.66 44566490 CHEMBL504509 BXGC0046242 Epoxygaertneroside C26H28O14 JFWOLYYFIRMHLG-QMTFEAEYSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@@H]3[C@H]2[C@@]2(OC(=O)C(=C2)C(c2ccc(cc2)O)O)[C@@H]2[C@H]3O2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-19(32)18(31)17(30)13(7-27)37-25)15-14(12)20-21(38-20)26(15)6-11(23(34)40-26)16(29)9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/t13-,14-,15-,16?,17-,18+,19-,20+,21+,24-,25+,26-/m1/s1 564.15 44559442 CHEMBL504515 BXGC0046243 n.a C31H42O11 IAAHUGSOWYSQSN-BVGCTOFVSA-N C/C=C(\C(=O)O[C@@H]1CC[C@@]2([C@]3([C@H]1[C@@](C)(C[C@@H](C1=CC(=O)OC1)OC(=O)C)[C@H](C)C[C@@H]3OC(=O)C)COC(=O)C)CO2)/C InChI=1S/C31H42O11/c1-8-17(2)28(36)42-23-9-10-30(15-39-30)31(16-38-19(4)32)25(41-21(6)34)11-18(3)29(7,27(23)31)13-24(40-20(5)33)22-12-26(35)37-14-22/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8-/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1 590.27 44566350 CHEMBL504528 BXGC0046244 n.a C33H40O19 LPFFEQMPQWBGLC-CAMRQUDDSA-N OC[C@H]1O[C@@H](O[C@@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)OC)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C33H40O19/c1-11-21(37)23(39)26(42)30(46-11)50-29-25(41)22(38)19(10-34)49-33(29)52-32-28(44)24(40)27(43)31(51-32)47-14-7-15(35)20-16(36)9-17(48-18(20)8-14)12-3-5-13(45-2)6-4-12/h3-9,11,19,21-35,37-44H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25-,26+,27 740.22 44575350 CHEMBL504601 BXGC0046245 n.a C30H50O5 WENNXORDXYGDTP-LLRAQJMZSA-N O[C@H]1C[C@@]2([C@]([C@@H]1[C@@]1(C)CC[C@H](O1)C(O)(C)C)(C)CC[C@@]13[C@H]2C[C@H](O)[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23+,26+,27-,28+,29-,30+/m0/s1 490.37 44587060 CHEMBL504655 BXGC0046246 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(Beta-D-Xylopyranosyl-(1->4)]-B C75H121NO39 SXSKSPKNZBYMKN-XBFMWSLVSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)[C@H]([C@@H]([C@H]2N=C(O)C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H] InChI=1S/C75H121NO39/c1-28(80)76-42-47(90)56(112-65-51(94)48(91)45(88)35(19-77)106-65)37(25-104-61-52(95)54(33(83)23-100-61)110-62-49(92)43(86)31(81)21-101-62)108-60(42)109-41-12-13-71(6)38(70(41,4)5)11-14-72(7)39(71)10-9-29-30-17-69(2,3)15-16-75(30,40(85 [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R, 1659.75 44566574 CHEMBL504806 BXGC0046247 Scortechinone T C35H44O9 UMRUGVMKZFBRLT-PLDPRIQOSA-N CO[C@H]1[C@@H]2C(=O)c3c(O[C@@]42[C@@H]2C[C@@]1(OC)C(=O)[C@@]4(C/C=C(/C=O)\C)OC2(C)C)c1c(c(c3O)CC=C(C)C)O[C@@H](C1(C)C)C InChI=1S/C35H44O9/c1-17(2)11-12-20-25(37)22-26(38)23-29(40-9)33(41-10)15-21-32(7,8)44-34(30(33)39,14-13-18(3)16-36)35(21,23)43-28(22)24-27(20)42-19(4)31(24,5)6/h11,13,16,19,21,23,29,37H,12,14-15H2,1-10H3/b18-13+/t19-,21-,23+,29+,33+,34-,35-/m1/s1 608.3 44559273 CHEMBL504879 BXGC0046248 2-Benzoyl-9,10-isopropylidenetrisdeacetyltaxinine C39H44O7 DEDUNAWXFUOPCH-QBYLWLORSA-N O=C(O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)c1ccccc1)[C@@H]1CC(=O)C(=C([C@@H]3[C@@H]2OC(O3)(C)C)C1(C)C)C)C)/C=C/c1ccccc1 InChI=1S/C39H44O7/c1-23-28(40)22-27-33(44-36(42)26-16-12-9-13-17-26)32-24(2)29(43-30(41)19-18-25-14-10-8-11-15-25)20-21-39(32,7)35-34(31(23)37(27,3)4)45-38(5,6)46-35/h8-19,27,29,32-35H,2,20-22H2,1,3-7H3/b19-18+/t27-,29-,32-,33+,34+,35-,39+/m0/s1 624.31 44566208 CHEMBL504915 BXGC0046249 draconin C C40H60O15 YYYQAUCUWHBYHS-CPMLXNJUSA-N CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O)C)O[C@H]([C@@H]([C@H]1O)O)C InChI=1S/C40H60O15/c1-16-14-50-40(35(48)29(16)44)17(2)28-26(55-40)13-24-22-8-7-20-11-21(42)12-27(39(20,6)23(22)9-10-38(24,28)5)53-36-33(31(46)25(43)15-49-36)54-37-34(52-19(4)41)32(47)30(45)18(3)51-37/h7,17-18,21-37,42-48H,1,8-15H2,2-6H3/t17-,18-,21+,22+,2 780.39 11104718 CHEMBL504939 BXGC0046250 Chiapenine ES-I C48H51NO19 QIADRFASJTYLCV-CSQIADDDSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O InChI=1S/C48H51NO19/c1-25(50)60-24-47-38(64-28(4)53)34(62-26(2)51)33-36(63-27(3)52)48(47)46(7,59)37(35(65-40(54)29-15-10-8-11-16-29)39(47)66-41(55)30-17-12-9-13-18-30)67-43(57)44(5,58)21-20-32-31(19-14-22-49-32)42(56)61-23-45(33,6)68-48/h8-19,22,33-39,58- 945.31 11182206 CHEMBL505015 BXGC0046251 tripfordine C C36H45NO17 INDHYPIBEYIOOF-XZFVLTJQSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4O)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)ccnc1)(C)O InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)24-27(43)36(35,34(28,9)46)54-33(24,8)13-48-32(45)23-12-37-11-10-22(15)23/h10-12,15-16,24-30,43,46H,13-14H2,1-9H3/t15?,16?,24-,25-,26+,27-,2 763.27 44583869 CHEMBL505030 BXGC0046252 3-O-(3'-hydroxyeicosanoyl)lupeol C50H88O3 ICARYHRDZGVGOZ-JSZALBKCSA-N CCCCCCCCCCCCCCCCCC(CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)O InChI=1S/C50H88O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-38(51)36-44(52)53-43-30-32-48(7)41(46(43,4)5)29-33-50(9)42(48)27-26-40-45-39(37(2)3)28-31-47(45,6)34-35-49(40,50)8/h38-43,45,51H,2,10-36H2,1,3-9H3/t38?,39-,40+,41-,42+,43-,45+,47+,48-,49 736.67 44566236 CHEMBL505160 BXGC0046253 Echujin C42H66O17 ITKDSJDYFJAVTJ-AVQXZIHCSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H66O17/c1-19-37(59-39-36(50)34(48)32(46)28(58-39)18-54-38-35(49)33(47)31(45)27(16-43)57-38)26(52-4)15-30(55-19)56-22-7-10-40(2)21(14-22)5-6-25-24(40)8-11-41(3)23(9-12-42(25,41)51)20-13-29(44)53-17-20/h13,19,21-28,30-39,43,45-51H,5-12,14-18H2,1 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11, 842.43 44566920 CHEMBL505275 BXGC0046254 Tetradehydrolongicaudatine Y C38H42N4O2 SAOCQHSCOLQBFR-NMWCRYOMSA-N OC/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]1[C@H](O)C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]2N(C/C/1=C/C)CCc1c2[nH]c2c1cccc2 InChI=1S/C38H42N4O2/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23(12-16-43)27(18-33(38)41)34(36(28)44)37(38)42/h2-10,12,21,26-27,32-34,36-37,39,43-44H,11,13-20H2,1H3/b22-2-,23-12-/t26-,27-,32- 586.33 44559870 CHEMBL505319 BXGC0046255 Triptonine A C45H55NO21 GHLDKPNDMMVFDQ-GJHVNUGQSA-N COC(=O)C[C@H]1C(=O)OC[C@@]23[C@H](OC(=O)C)[C@H](OC(=O)C(CCC1=O)C)[C@@H]1[C@H]([C@]43O[C@@]1(C)COC(=O)c1c(C(C(C(=O)O[C@@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)[C@]4(C)O)C)C)nccc1)OC(=O)C InChI=1S/C45H55NO21/c1-19-13-14-28(51)27(16-29(52)58-10)41(56)60-18-44-36(63-24(6)49)32(65-38(19)53)30-34(62-23(5)48)45(44)43(9,57)35(33(61-22(4)47)37(44)64-25(7)50)66-39(54)21(3)20(2)31-26(12-11-15-46-31)40(55)59-17-42(30,8)67-45/h11-12,15,19-21,27,30,32 945.33 44583766 CHEMBL505429 BXGC0046256 (+)-(20S)-2Alpha-Hydroxy-20-(Dimethylamino)-3Beta-Phthalimido-5 Alpha-Pregnan-4Beta-Yl Acetate C33H46N2O5 YUUHBLRWEZLNID-WASWYHNUSA-N CC(=O)O[C@H]1[C@H]([C@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)N1C(=O)c2c(C1=O)cccc2 InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3/t18-,22-,23+,24-,25-,26-,27+,28-,29+,32+,33+/m0/s1 [(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 550.34 44584025 50412081 CHEMBL505436 BXGC0046257 n.a C38H40O9 DNJAELNMUOPDRL-LYPNJOJLSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H]([C@]3([C@@]1(OC2(C)C)[C@H](C)CC[C@@H]3OC(=O)c1ccccc1)C)OC(=O)c1ccccc1 InChI=1S/C38H40O9/c1-23-21-22-28(44-33(40)25-15-9-6-10-16-25)37(5)32(46-35(42)27-19-13-8-14-20-27)30(45-34(41)26-17-11-7-12-18-26)29-31(43-24(2)39)38(23,37)47-36(29,3)4/h6-20,23,28-32H,21-22H2,1-5H3/t23-,28+,29-,30-,31-,32+,37+,38-/m1/s1 640.27 44561295 CHEMBL505473 BXGC0046258 n.a C55H64O30 RMJWWUJWFIGESI-GSAJJTMASA-N COc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)c1ccc(c(c1)OC)OC(=O)C InChI=1S/C55H64O30/c1-21-42(74-25(5)58)47(76-27(7)60)51(80-31(11)64)54(71-21)84-43-22(2)70-53(50(79-30(10)63)48(43)77-28(8)61)69-20-39-45(75-26(6)59)49(78-29(9)62)52(81-32(12)65)55(83-39)85-46-41(66)40-37(73-24(4)57)18-34(67-13)19-38(40)82-44(46)33-15-16- 1204.35 21676310 CHEMBL505646 BXGC0046259 1-Oleoyl-3-linoleoyl-rac-glycerol C39H70O5 GREDRAMJRDQWEJ-DEDKAWTBSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C/C=C\CCCCC)O InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17+,20-18- 618.52 44584139 CHEMBL505746 BXGC0046260 n.a C34H46O11 BGAZAIQJEALJJF-KMNLRVGGSA-N C/C=C(\C(=O)O[C@@H]1CC[C@@]2([C@]3([C@H]1[C@@](C)(C[C@@H](C1=CC(=O)OC1)OC(=O)/C(=C\C)/C)[C@H](C)C[C@@H]3OC(=O)C)COC(=O)C)CO2)/C InChI=1S/C34H46O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9-10,14,21,25-27,29H,11-13,15-18H2,1-8H3/b19-9-,20-10-/t21-,25-,26+,27+,29-,32+,33+,34-/m1/s1 630.3 44566361 CHEMBL505822 BXGC0046261 Uncarinic Acid D C40H56O6 CEDIUSJLGQLBRO-ITVDRDEASA-N COc1cc(/C=C\C(=O)C[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)ccc1O InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45)/b10-8-/t24-,25+,31+,32-,33+,34+,37 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 632.41 44583695 CHEMBL505952 BXGC0046262 3-Beta-Hydroxy-27-P-(Z)-Coumaroyloxyurs-12-En-28-Oic Acid C39H54O5 NOTLGMDYQMIWNO-RZNKELFPSA-N O=C(C[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)[C@@H](CC3)C)C(=O)O)/C=C\c1ccc(cc1)O InChI=1S/C39H54O5/c1-24-15-20-38(34(43)44)21-22-39(23-28(41)12-9-26-7-10-27(40)11-8-26)29(33(38)25(24)2)13-14-31-36(5)18-17-32(42)35(3,4)30(36)16-19-37(31,39)6/h7-13,24-25,30-33,40,42H,14-23H2,1-6H3,(H,43,44)/b12-9-/t24-,25+,30+,31-,32+,33+,36+,37-,38+,39 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(Z)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 602.4 44583699 CHEMBL506008 BXGC0046263 hydroxyisonobilin C20H26O6 SDFKKMBWIQKUOQ-ANGAUAEMSA-N C/C=C(/C(=O)OC1CC(=C)C(O)CC(/C(=C/C2C1C(=C)C(=O)O2)/C)O)\C InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6,8,14-18,21-22H,3,5,7,9H2,1-2,4H3/b10-6+,12-8+ 362.17 6438562 CHEMBL506067 BXGC0046264 Kadcoccilactone F C31H44O10 AUPPZHFOVAGCDF-DAVIGNLWSA-N CC(=O)O[C@H]1CC(=C2[C@@]1(C)[C@@H]1CC[C@@H]3[C@@]4(C[C@]1(CC2)O)OC(=O)C[C@]4(OC3(C)C)O)[C@@H]([C@@H]([C@@H]1C[C@@H](C(=O)O1)C)O)C InChI=1S/C31H44O10/c1-15-11-20(39-26(15)35)25(34)16(2)18-12-23(38-17(3)32)28(6)19(18)9-10-29(36)14-30-21(7-8-22(28)29)27(4,5)41-31(30,37)13-24(33)40-30/h15-16,20-23,25,34,36-37H,7-14H2,1-6H3/t15-,16-,20-,21-,22-,23-,25-,28-,29-,30+,31+/m0/s1 576.29 24970813 CHEMBL506113 BXGC0046265 8-chlorogoniodiol C13H13ClO3 MSNHEIXAOKHXKK-RAIGVLPGSA-N O=C1C=CC[C@@H](O1)[C@H]([C@@H](c1ccccc1)Cl)O InChI=1S/C13H13ClO3/c14-12(9-5-2-1-3-6-9)13(16)10-7-4-8-11(15)17-10/h1-6,8,10,12-13,16H,7H2/t10-,12-,13-/m1/s1 252.06 44566797 CHEMBL506162 BXGC0046266 3Beta-O-Alpha-L-Arabinopyranosylolean-12-En-28-O-Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside C53H86O21 XPZZGRWYXQODIS-GTMNMUSKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C53H86O21/c1-23-32(56)35(59)39(63)45(69-23)73-42-27(20-54)70-43(41(65)37(42)61)68-22-28-34(58)36(60)40(64)46(71-28)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-44-38(62)33(57)26(55)21-67-44)49(4,5)29(50)11-14-52(30,8)51(24,7)16-1 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4 1058.57 44585668 CHEMBL506188 BXGC0046267 Norobaberine C37H40N2O6 ULYPVLZRRZENPT-WDYNHAJCSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC InChI=1S/C37H40N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29+/m1/s1 608.29 21582958 CHEMBL506363 BXGC0046268 n.a C15H20O4 KQCHEWVHXSAJIA-QDUDXYOVSA-N O[C@@H]1C[C@@H](O)C(=C)CC[C@@H]2[C@@H](/C=C/1\C)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6+/t11-,12+,13+,14+/m0/s1 264.14 BXGC0046269 gelsebanine C30H36N2O5 QTXUXQFNNPLFTD-SEDTUDQNSA-N OC[C@@H]1[C@@H](C)C[C@H]2[C@@H]1[C@H](CN1c3ccccc3[C@]3(C1=O)[C@@H]1OC[C@@H]4C5C3[C@@]([C@@H]4C1)(C=C)CN5C)C(=O)O2 InChI=1S/C30H36N2O5/c1-4-29-14-31(3)25-18-13-36-23(10-20(18)29)30(26(25)29)19-7-5-6-8-21(19)32(28(30)35)11-16-24-17(12-33)15(2)9-22(24)37-27(16)34/h4-8,15-18,20,22-26,33H,1,9-14H2,2-3H3/t15-,16-,17+,18-,20+,22-,23+,24+,25?,26?,29-,30-/m0/s1 504.26 16086585 CHEMBL506584 BXGC0046270 Physalin N C28H30O10 NYNVPVLQKXUEJM-CAESLILHSA-N O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@]13OC[C@H]4[C@@]5([C@H](C3=O)[C@@]3(O1)[C@@](CC2)(O)C(=O)O[C@@]3(C)[C@@H](C5)OC4=O)C)C InChI=1S/C28H30O10/c1-23-10-17-25(3)28-19(23)20(31)27(38-28,35-11-14(23)21(32)36-17)18-13(7-8-26(28,34)22(33)37-25)24(2)12(9-15(18)29)5-4-6-16(24)30/h4,6,9,13-15,17-19,29,34H,5,7-8,10-11H2,1-3H3/t13-,14+,15+,17+,18-,19-,23+,24-,25-,26-,27-,28-/m0/s1 526.18 101637226 BXGC0046271 n.a C41H46O7 OLEYBYABCQJFDP-NRMBUVJHSA-N O=C(O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)/C=C/c1ccccc1)[C@@H]1CC(=O)C(=C([C@@H]3[C@@H]2OC(O3)(C)C)C1(C)C)C)C)/C=C/c1ccccc1 InChI=1S/C41H46O7/c1-25-30(42)24-29-36(46-33(44)21-19-28-16-12-9-13-17-28)35-26(2)31(45-32(43)20-18-27-14-10-8-11-15-27)22-23-41(35,7)38-37(34(25)39(29,3)4)47-40(5,6)48-38/h8-21,29,31,35-38H,2,22-24H2,1,3-7H3/b20-18+,21-19+/t29-,31-,35-,36+,37+,38-,41+/m0 650.32 44566207 CHEMBL506640 BXGC0046272 n.a C13H14O4 LXNIQHSPVTWELO-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)CC InChI=1S/C13H14O4/c1-4-8-5-10(14)13-11(16-3)6-9(15-2)7-12(13)17-8/h5-7H,4H2,1-3H3 234.09 44559642 CHEMBL506712 BXGC0046273 4-Hydroxy-7-epi-chuchuhuanine E-V C36H45NO17 VWRGSMDCPWKKRO-YMYBHSDNSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](O)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-25(43)29(51-20(6)41)35(14-47-17(3)38)30(52-21(7)42)26(49-18(4)39)23-27(50-19(5)40)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15?,16?,23-,25+,26-,27 763.27 10876437 CHEMBL506799 BXGC0046274 n.a C48H78O17 BUTMKVMHHNGNTO-HAOFKQSVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)OC)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O17/c1-23-31(52)37(64-39-35(56)34(55)33(54)27(20-49)62-39)36(57)40(61-23)65-38-32(53)26(51)21-60-41(38)63-30-12-13-44(4)28(45(30,5)22-50)11-14-47(7)29(44)10-9-24-25-19-43(2,3)15-17-48(25,42(58)59-8)18-16-46(24,47)6/h9,23,25-41,49-57H,10-22H 926.52 10677276 CHEMBL506919 BXGC0046275 n.a C35H46O11 IUFJHIRZJMZTIU-UGNKFOPQSA-N CC(=O)O[C@H]1[C@@H](C)[C@@H]2O[C@]31C[C@@H]([C@@H]([C@@H]3/C=C(\C)/[C@@H](C[C@H](C([C@@H]2OC(=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1)C InChI=1S/C35H46O11/c1-18-15-26-29(45-33(40)25-13-11-10-12-14-25)19(2)17-35(26)31(43-23(6)38)20(3)30(46-35)32(44-24(7)39)34(8,9)28(42-22(5)37)16-27(18)41-21(4)36/h10-15,19-20,26-32H,16-17H2,1-9H3/b18-15+/t19-,20-,26-,27+,28+,29-,30-,31-,32+,35+/m0/s1 642.3 44567567 CHEMBL507009 BXGC0046276 hopenyl palmitate C46H80O2 HABFHSNAEWDJCC-CBFBYORPSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]1C(=C)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-41(47)48-40-29-31-44(7)37(42(40,4)5)28-33-46(9)39(44)25-24-38-43(6)30-26-35(34(2)3)36(43)27-32-45(38,46)8/h35-40H,2,10-33H2,1,3-9H3/t35-,36+,37+,38?,39-,40+,43+,44+,45-,46-/m1/s1 664.62 44575981 CHEMBL507015 BXGC0046277 Symplocososide X C61H92O22 WCMQRJXNEXZPQG-XPXIFJCDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C/c2ccccc2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C InChI=1S/C61H92O22/c1-10-29(2)52(75)83-51-50(80-39(66)19-16-30-14-12-11-13-15-30)56(3,4)24-32-31-17-18-37-58(7)22-21-38(57(5,6)36(58)20-23-59(37,8)60(31,9)48(73)49(74)61(32,51)28-65)79-55-47(82-54-44(71)42(69)40(67)33(25-62)76-54)45(72)46(35(27-64)78-55)8 [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydrox 1176.61 44566495 CHEMBL507135 BXGC0046278 3Beta-O-[Beta-D-Glucopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->3)-Alpha-Larabinopyranosyl]Echinocystic Acid 28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Alpha-D-Glucopyranosyl-(1->3)-Alpha-D-Glucopyranosyl-(1->6)-Beta-Dglucopyranosyl]Ester C71H116O37 XDLYKSGQBSIRPC-VRGZMBMOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)(C)C)[C@@H] InChI=1S/C71H116O37/c1-25-38(78)42(82)47(87)60(97-25)105-55-31(21-74)101-63(51(91)46(55)86)107-57-41(81)30(20-73)98-58(53(57)93)96-24-33-40(80)44(84)49(89)64(102-33)108-65(94)71-16-15-66(2,3)17-27(71)26-9-10-35-68(6)13-12-37(67(4,5)34(68)11-14-69(35,7)70( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6 1560.72 44585665 CHEMBL507138 BXGC0046279 3Beta-O-Alpha-L-Arabinopyranosyl-(1->2)-Beta-D-Glucopyranosylolean-12-En-28-O-Beta-D-Glucopyranoside C47H76O17 LCMURMAVBYASPU-IXAJQGQSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-35(56)33(54)31(52)26(20-49)61-40)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-38-36(57)37(24(50)21-59-38)63-39-34(55)32(53)30(51)25(19-48)60-39/h8,23-40,48-57H,9-21H2,1-7H3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a, 912.51 44585669 CHEMBL507155 BXGC0046280 chiloscypha-2,7,9-trione C15H18O3 AANAFIMHXPMIFQ-TURKWSHLSA-N O=C1C[C@H](C)[C@@]2(C(=C1)C(=O)C[C@@H]2C(=O)C(=C)C)C InChI=1S/C15H18O3/c1-8(2)14(18)12-7-13(17)11-6-10(16)5-9(3)15(11,12)4/h6,9,12H,1,5,7H2,2-4H3/t9-,12+,15+/m0/s1 246.13 10776818 CHEMBL507230 BXGC0046281 Cucurbitacin B C32H46O8 IXQKXEUSCPEQRD-QATBOUOLSA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21+,22-,25-,29-,30+,31-,32-/m0/s1 [(E,6R)-6-[(2S,8S,9R,10S,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate 558.32 15944763 50378060 CHEMBL507237 BXGC0046282 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-Dglucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}-Echinocystic Acid 28-O-{Beta-D-Apio->Uranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(3-O-(2E,6Alpha)-2,6-Dimethyl C87H137NO42 CZFYHNRRWXRYCB-XELWLQIFSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H] InChI=1S/C87H137NO42/c1-13-82(9,111)20-14-15-36(2)70(109)124-63-42(94)30-116-74(61(63)106)128-67-55(100)46(32-113-38(4)92)121-77(68(67)129-75-62(107)65(44(96)31-117-75)126-78-69(108)86(112,34-90)35-119-78)130-79(110)87-24-23-80(5,6)25-40(87)39-16-17-49-83 [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxyoxan- 1867.86 44566570 CHEMBL507309 BXGC0046283 Gaertneric acid C25H26O13 FTQHRAAKMDKGHW-DWTWZDHPSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)C(c2ccc(cc2)O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H26O13/c26-8-15-18(29)19(30)20(31)24(36-15)37-23-16-12(14(9-35-23)21(32)33)5-6-25(16)7-13(22(34)38-25)17(28)10-1-3-11(27)4-2-10/h1-7,9,12,15-20,23-24,26-31H,8H2,(H,32,33)/t12-,15-,16-,17?,18-,19+,20-,23-,24+,25-/m1/s1 534.14 44559440 CHEMBL507310 BXGC0046284 Hypoglaunine D C41H47NO19 KQXBVFVORGQCER-PWIKAHHMSA-N CC(=O)O[C@H]1[C@@H]2OC(=O)C(C)C(C)c3ccncc3C(=O)OC[C@@]3(O[C@@]4([C@@]2(C)O)[C@]([C@H]1OC(=O)C)(COC(=O)c1ccco1)[C@H](OC(=O)C)[C@@H]([C@@H]3[C@H]4OC(=O)C)OC(=O)C)C InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-21(4)44)34(59-24(7)47)40(17-54-37(50)27-11-10-14-52-27)33(58-23(6)46)29(55-20(3)43)28-31(57-22(5)45)41(40,39(32,9)51)61-38(28,8)16-53-36(49)26-15-42-13-12-25(18)26/h10-15,18-19,28-34,51H,16-17H2,1-9H3/t18?, 857.27 44583770 CHEMBL507563 BXGC0046285 gaertneroside C26H28O13 HGHZVZYRYYMUTI-WGYUZEAXSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)C(c2ccc(cc2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/t13-,16-,17-,18?,19-,20+,21-,24-,25+,26-/m1/s1 548.15 44559436 CHEMBL507679 BXGC0046286 n.a C21H32O5 XKXAEQCZZGRRAV-BXQDGFAKSA-N C/C=C/C/C=C/C=C/C=C/CCCOC(=O)C[C@H](OC(=O)C[C@H](O)C)C InChI=1S/C21H32O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-25-20(23)17-19(3)26-21(24)16-18(2)22/h4-5,7-12,18-19,22H,6,13-17H2,1-3H3/b5-4+,8-7+,10-9+,12-11+/t18-,19-/m1/s1 [(2R)-4-oxo-4-[(4E,6E,8E,11E)-trideca-4,6,8,11-tetraenoxy]butan-2-yl] (3R)-3-hydroxybutanoate 364.22 14258872 BXGC0046287 Pimelea Factor P2 C37H50O9 IAPHKDDUYAWCMB-BLZWUUDBSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22+,23-,2 638.35 44559301 CHEMBL507954 BXGC0046288 1,7-dihydroxy-4-methoxy-1-(2-oxopropyl)phenanthren-2-one C18H16O5 SWSOAHKDNLMNLA-UHFFFAOYSA-N COC1=CC(=O)C(c2c1c1ccc(cc1cc2)O)(O)CC(=O)C InChI=1S/C18H16O5/c1-10(19)9-18(22)14-6-3-11-7-12(20)4-5-13(11)17(14)15(23-2)8-16(18)21/h3-8,20,22H,9H2,1-2H3 312.1 11716581 CHEMBL507982 BXGC0046289 n.a C46H74O18 YKLQFJHOYKPXLL-XEGGNEBNSA-N OC[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C InChI=1S/C46H74O18/c1-20-29(16-48)59-43(40(33(20)51)63-42-37(55)35(53)34(52)30(17-49)60-42)62-39-31(18-50)61-41(38(56)36(39)54)58-24-8-10-44(3)23(13-24)5-6-25-26(44)9-11-45(4)27(25)14-28-32(45)21(2)46(64-28)12-7-22(15-47)19-57-46/h5,20-22,24-43,47-56H,6-1 914.49 44575742 CHEMBL507988 BXGC0046290 Myrtucommulone F C40H56O10 LQEXHUUSBGSPPT-FGZHOGPDSA-N CCCCCC(=O)c1c(O)c(c(c(c1O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C InChI=1S/C40H56O10/c1-14-15-16-17-20(41)23-28(42)24(21(18(2)3)26-31(45)37(6,7)35(49)38(8,9)32(26)46)30(44)25(29(23)43)22(19(4)5)27-33(47)39(10,11)36(50)40(12,13)34(27)48/h18-19,21-22,42-45,47H,14-17H2,1-13H3/t21-,22-/m1/s1 4-[(1R)-1-[3-hexanoyl-2,4,6-trihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione 696.39 25058073 50114567 CHEMBL508046 BXGC0046291 Corchorusoside C C35H54O13 ZOSJMTBTUZXPSR-YLGHRFGMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23-,24- 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 682.36 44566921 CHEMBL508079 BXGC0046292 14alpha-hydroxyelegansamine C29H36N2O7 CGMCRGNWBLGDNB-MVMPACMCSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3[C@H]([C@H]2OC[C@H]13)O)[C@H](C[C@H]1C(=O)OC[C@H]2[C@@H]1[C@@H](O)C[C@@H]2C)C InChI=1S/C29H36N2O7/c1-13-9-21(32)22-15(27(34)38-11-16(13)22)8-14(2)24-23-17-12-37-26(25(23)33)29(10-19(17)30-24)18-6-4-5-7-20(18)31(36-3)28(29)35/h4-7,13-17,19,21-23,25-26,32-33H,8-12H2,1-3H3/t13-,14-,15+,16+,17+,19-,21-,22+,23+,25+,26+,29-/m0/s1 524.25 44559137 CHEMBL508172 BXGC0046293 n.a C38H56O9 VKJBSRVGGWUBNP-HOWSTPSFSA-N CC(=O)OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)OC(=O)C)(C)CC=C1[C@H]3[C@@H](OC(=O)C)C[C@@H]2[C@]1(C)C[C@H](C(=O)C2(C)C)OC(=O)C)C InChI=1S/C38H56O9/c1-20(2)26-16-28(46-23(5)41)32-37(11)13-12-25-31(36(37,10)14-15-38(26,32)19-44-21(3)39)27(45-22(4)40)17-30-34(7,8)33(43)29(47-24(6)42)18-35(25,30)9/h12,20,26-32H,13-19H2,1-11H3/t26-,27-,28+,29+,30-,31-,32+,35+,36-,37+,38+/m0/s1 656.39 21629621 CHEMBL508448 BXGC0046294 n.a C39H54O7 MSZMBCCZDCLCSY-DRIICJFJSA-N COc1cc(/C=C/C(=O)OC[C@@]2(C)[C@@H](O)CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@H]2CC[C@@]2([C@H]3[C@@H](C)[C@@H](CC2)C)C(=O)O)C)C)ccc1O InChI=1S/C39H54O7/c1-23-13-19-39(35(43)44)20-14-27-26(34(39)24(23)2)9-11-30-36(27,3)17-15-31-37(30,4)18-16-32(41)38(31,5)22-46-33(42)12-8-25-7-10-28(40)29(21-25)45-6/h7-10,12,21,23-24,27,30-32,34,40-41H,11,13-20,22H2,1-6H3,(H,43,44)/b12-8+/t23-,24+,27-,30 634.39 44584520 CHEMBL508579 BXGC0046295 Cycasin C8H16N2O7 YHLRMABUJXBLCK-KTKRTIGZSA-N OCC1OC(OC/N=N(\O)/C)C(C(C1O)O)O InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9- (Z)-methyl-oxido-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino]azanium 252.1 9572792 BXGC0046296 muricin C C35H64O7 PSEVENSSBONHMB-RQPLYKBWSA-N CCCCCCCC(C(CC[C@@H]([C@@H]1CC[C@@H](O1)CCCCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-5-12-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-14-11-9-7-6-8-10-13-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30-,31?,32?,33-,34-/m0/s1 596.47 44560013 CHEMBL508622 BXGC0046297 3Beta-O-{Alpha-L-Arabinopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(Beta-D-Xylopyranosyl-(1-> C77H123NO40 TYZQUEGBQIPUMH-KHMKIEBUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H InChI=1S/C77H123NO40/c1-29(81)78-44-49(92)58(115-67-53(96)50(93)47(90)37(20-79)109-67)39(26-107-63-54(97)56(35(85)23-103-63)113-64-51(94)45(88)33(83)21-104-64)111-62(44)112-43-13-14-73(7)40(72(43,5)6)12-15-74(8)41(73)11-10-31-32-18-71(3,4)16-17-77(32,42(8 [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2 1701.76 44566577 CHEMBL508662 BXGC0046298 Taxuspine Q C36H52O13 OZIMPKBLWPXMGY-UPIPKAODSA-N C/C=C(/C(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@@H](OC(=O)C)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)C(O)(C)C)OC(=O)C)(CO3)OC(=O)C)\C InChI=1S/C36H52O13/c1-13-17(2)31(42)48-27-26-18(3)23(41)15-36(32(26,8)9,33(10,11)43)30(47-21(6)39)28-34(12,29(27)46-20(5)38)24(45-19(4)37)14-25-35(28,16-44-25)49-22(7)40/h13,23-25,27-30,41,43H,14-16H2,1-12H3/b17-13+/t23-,24-,25+,27+,28-,29-,30-,34+,35-,36 692.34 44566210 CHEMBL508695 BXGC0046299 5-Hydroxy-7-methoxy-2-propylchromone C13H14O4 TYOICPGJEBACJB-UHFFFAOYSA-N CCCc1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C13H14O4/c1-3-4-8-5-10(14)13-11(15)6-9(16-2)7-12(13)17-8/h5-7,15H,3-4H2,1-2H3 234.09 10421528 CHEMBL508780 BXGC0046300 Digitoxigenin3-O-[O-Beta-D-Glucopyranosyl-(1->6)-O-Beta-D-Glucopyranosyl-(1->4)-Beta-D-Digitoxopyranoside] C41H64O17 NQKAYUABNWNCPK-LCAOPRJFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)C[C@@H](O[C@@H]3C)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11, 828.41 44566919 CHEMBL508792 BXGC0046301 Phaitanthrins A C18H14N2O3 CCFVLTFAPUCNHB-UHFFFAOYSA-N CC(=O)CC1(O)c2nc3ccccc3c(=O)n2c2c1cccc2 InChI=1S/C18H14N2O3/c1-11(21)10-18(23)13-7-3-5-9-15(13)20-16(22)12-6-2-4-8-14(12)19-17(18)20/h2-9,23H,10H2,1H3 6-hydroxy-6-(2-oxopropyl)indolo[2,1-b]quinazolin-12-one 306.1 24970702 CHEMBL508897 BXGC0046302 n.a C36H30O16.K YXYPLLBWBBKVFR-BHOXYWCESA-M OC(=O)[C@H](OC(=O)C1=Cc2cc(O)c(cc2[C@H](C1C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)[O-].[K+] InChI=1S/C36H30O16.K/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16;/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48);/q;+1/p-1/t29-,30-,3 717.15 44575668 CHEMBL508908 BXGC0046303 Ebenifoline E II C48H51NO18 PYDAEIINPZJDBO-ORWJBWFWSA-N CC(=O)OC[C@@]12[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3[C@H]([C@]42O[C@@]3(C)COC(=O)c2c(C(C(C(=O)O[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)[C@]4(C)O)C)C)nccc2)OC(=O)c1ccccc1 InChI=1S/C48H51NO18/c1-24-25(2)41(54)65-38-36(62-28(5)52)40(66-43(56)31-18-13-10-14-19-31)47(23-59-26(3)50)39(63-29(6)53)35(61-27(4)51)33-37(64-42(55)30-16-11-9-12-17-30)48(47,46(38,8)58)67-45(33,7)22-60-44(57)32-20-15-21-49-34(24)32/h9-21,24-25,33,35-40, 929.31 44593595 CHEMBL508926 BXGC0046304 clausenamide C18H19NO3 WGYGSZOQGYRGIP-MWDXBVQZSA-N O[C@@H]([C@H]1N(C)C(=O)[C@@H]([C@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17+/m0/s1 297.14 128412 CHEMBL508970 BXGC0046305 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-Dglucopyranosyl}Acacic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(3-O-(2E,6Alpha)-2,6-Dimethyl-6-Hydro C87H137NO43 SGBBPABXAGBALB-VWRFQHBYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H](C2)O)C(=O)O[C@@H]2O[C@H](COC(=O) InChI=1S/C87H137NO43/c1-13-82(9,112)20-14-15-35(2)70(110)125-63-41(94)29-117-74(61(63)107)129-67-55(101)45(31-114-37(4)92)122-77(68(67)130-75-62(108)65(43(96)30-118-75)127-78-69(109)86(113,33-90)34-120-78)131-79(111)87-25-49(97)80(5,6)23-39(87)38-16-17-48 [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxyoxan- 1883.86 44566571 CHEMBL508996 BXGC0046306 Forrestine C43H49NO18 LBQLWUULERJYOL-KRSHTBKPSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(60-38(51)27-14-11-10-12-15-27)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3 867.29 44583880 CHEMBL508997 BXGC0046307 n.a C36H43NO18 CBYCPANLHVYVDK-HGTSFGFTSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H](C(=O)[C@H]1OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cnccc1CCC(C(=O)O3)(C)O)(C)O InChI=1S/C36H43NO18/c1-16(38)48-15-35-27(52-19(4)41)24(43)23-26(51-18(3)40)36(35)34(8,47)28(25(50-17(2)39)29(35)53-20(5)42)54-31(45)32(6,46)11-9-21-10-12-37-13-22(21)30(44)49-14-33(23,7)55-36/h10,12-13,23,25-29,46-47H,9,11,14-15H2,1-8H3/t23-,25+,26-,27-,2 777.25 10557173 CHEMBL509041 BXGC0046308 6-Hydroxy-6-(2-Oxodecyl)Indolo[2,1-B]Quinazolin-12-One C25H28N2O3 FVKQQBYLKYVOGQ-UHFFFAOYSA-N CCCCCCCCC(=O)CC1(O)c2nc3ccccc3c(=O)n2c2c1cccc2 InChI=1S/C25H28N2O3/c1-2-3-4-5-6-7-12-18(28)17-25(30)20-14-9-11-16-22(20)27-23(29)19-13-8-10-15-21(19)26-24(25)27/h8-11,13-16,30H,2-7,12,17H2,1H3 6-hydroxy-6-(2-oxodecyl)indolo[2,1-b]quinazolin-12-one 404.21 24970646 CHEMBL509181 BXGC0046309 (2,4-cis and trans)-Gigantecinone C37H66O8 SIKLPUJCNJTZFZ-YUECQCAUSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCC[C@H]1OC(=O)C(C1)CC(=O)C)O)O)O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-29(43-34)16-13-12-14-17-30-26-28(25-27(2)38)37(42)44-30/h28-36,39-41H,3-26H2,1-2H3/t28?,29-,30-,31-,32+,33-,34+,35-,36-/m1/s1 638.48 10627889 CHEMBL509358 BXGC0046310 n.a C55H74N4O6 FXEQZWHMONOEMA-NHQODRBHSA-N CCC1=C(C)C2=N/C/1=C\c1[nH]c3c(c1C)C(=O)[C@](/C/3=C\1/N=C(/C=c/3\[nH]/c(=C\2)/c(C=C)c3C)[C@H]([C@@H]1CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)C)(O)C(=O)OC InChI=1S/C55H74N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,56,59,63H,1 886.56 CHEMBL509432 BXGC0046311 n.a C35H40O12 QKVLYKATVKEUOR-NAQGKKNMSA-N CO[C@@H]1[C@H](OC(=O)C)[C@@H](O[C@@H]([C@H]1O)C)Oc1cc(ccc1OC)[C@]12Oc3c([C@]2(O)[C@@H](C[C@H]1c1ccccc1)O)c(OC)cc(c3)OC InChI=1S/C35H40O12/c1-18-30(38)31(43-6)32(45-19(2)36)33(44-18)46-25-14-21(12-13-24(25)41-4)35-23(20-10-8-7-9-11-20)17-28(37)34(35,39)29-26(42-5)15-22(40-3)16-27(29)47-35/h7-16,18,23,28,30-33,37-39H,17H2,1-6H3/t18-,23+,28-,30-,31+,32+,33+,34-,35+/m1/s1 652.25 10794346 CHEMBL509452 BXGC0046312 3-Beta-Hydroxy-27-P-(Z)-Coumaroyloxyolean-12-En-28-Oic Acid C39H54O5 MJZYILIXAGAWLU-QDPBTVMJSA-N O=C(C[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O)/C=C\c1ccc(cc1)O InChI=1S/C39H54O5/c1-34(2)19-20-38(33(43)44)21-22-39(23-27(41)12-9-25-7-10-26(40)11-8-25)28(29(38)24-34)13-14-31-36(5)17-16-32(42)35(3,4)30(36)15-18-37(31,39)6/h7-13,29-32,40,42H,14-24H2,1-6H3,(H,43,44)/b12-9-/t29-,30-,31+,32-,36-,37+,38-,39-/m0/s1 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(Z)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 602.4 44583697 CHEMBL509592 BXGC0046313 Periplogenin 3-O-(4-O-Beta-Glucopyranosyl-Beta-Digitalopyranoside) C36H56O14 WLJHFSPFCOGHJP-RKCBZHQGSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H56O14/c1-17-29(50-31-27(41)26(40)25(39)23(15-37)49-31)30(45-4)28(42)32(47-17)48-19-5-9-33(2)21-6-10-34(3)20(18-13-24(38)46-16-18)8-12-36(34,44)22(21)7-11-35(33,43)14-19/h13,17,19-23,25-32,37,39-44H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23-, 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phena 712.37 44566916 CHEMBL509682 BXGC0046314 Cangorinine E-1 C43H49NO18 DPTIBNOQWFLHCG-PDVUZMAKSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)c1ccccc1)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)29-33(60-38(51)27-14-11-10-12-15-27)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3 867.29 44593670 CHEMBL509754 BXGC0046315 yadanzioside F C29H38O16 BYBDRFPMKPUWDZ-FDSGHLLVSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3/t9-,11-,13+,14+,16+,17-,18+,19+,20+,21+,22+,2 642.22 44584516 CHEMBL509907 BXGC0046316 n.a C36H42O10 PONWNFBYSMNLAS-GBCPFXQBSA-N COC(=O)C[C@H]1[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@H]([C@@]([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC(=O)C)(C)C=O)O InChI=1S/C36H42O10/c1-19-23(22-12-13-43-17-22)14-24-29(19)36(5)25(15-28(40)42-6)35(4)27(46-33(41)21-10-8-7-9-11-21)16-26(39)34(3,18-37)31(35)30(32(36)45-24)44-20(2)38/h7-13,17-18,23-27,30-32,39H,14-16H2,1-6H3/t23-,24-,25+,26-,27+,30-,31+,32-,34-,35+,36-/m 634.28 44584369 CHEMBL510032 BXGC0046317 Ebenifoline E I C41H47NO17 SACNWJXZRCLNCY-KDVPORLVSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C41H47NO17/c1-19-20(2)35(48)57-32-29(47)33(58-36(49)25-13-10-9-11-14-25)40(18-52-21(3)43)34(56-24(6)46)30(54-22(4)44)27-31(55-23(5)45)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19?,2 825.28 44566645 CHEMBL510159 BXGC0046318 Chiapenine ES-II C46H47NO18 SFNVOEKFHBIHJA-BLEJTOHSSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H](C(=O)[C@H]1OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O InChI=1S/C46H47NO18/c1-24(48)58-23-45-35(61-26(3)50)32(51)31-34(60-25(2)49)46(45)44(6,57)36(33(62-38(52)27-14-9-7-10-15-27)37(45)63-39(53)28-16-11-8-12-17-28)64-41(55)42(4,56)20-19-30-29(18-13-21-47-30)40(54)59-22-43(31,5)65-46/h7-18,21,31,33-37,56-57H,19 901.28 11491470 CHEMBL510337 BXGC0046319 3Beta-O-{Alpha-L-Arabinopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(2-Ocinnamoyl)-Beta-D-Xylo C96H143NO44 QGRBYADWKWKVRA-OYYMBGRASA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H](C2)O)C(=O)O[C@@H]2O[C@H](COC(=O InChI=1S/C96H143NO44/c1-13-91(9,121)27-17-18-42(2)79(119)135-73-51(105)37-127-85(76(73)134-60(108)24-21-45-19-15-14-16-20-45)139-75-64(111)53(38-123-44(4)101)131-86(77(75)140-83-70(117)72(50(104)36-126-83)137-87-78(118)95(122,40-99)41-129-87)141-88(120)96 [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(E)-3-phenylprop-2 2013.9 44566576 CHEMBL510401 BXGC0046320 Protoveratrines C41H63NO14 HYTGGNIMZXFORS-BGVUILQESA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5(C1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-, 793.42 222157 BXGC0046321 Celafolin A-1 C33H40O6 AMEYBCURMSQBBW-OAMYLOLISA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC/C=C/c1ccccc1)C(O2)(C)C)C InChI=1S/C33H40O6/c1-22-18-19-27(37-23(2)34)32(5)28(38-30(35)25-16-10-7-11-17-25)21-26-29(33(22,32)39-31(26,3)4)36-20-12-15-24-13-8-6-9-14-24/h6-17,22,26-29H,18-21H2,1-5H3/b15-12+/t22-,26-,27+,28+,29-,32+,33-/m1/s1 532.28 44561220 CHEMBL510615 BXGC0046322 SCORTECHINONE W C34H38O10 FZCGEJLHEWDOTR-SJDNDDLKSA-N COc1cc2c(c3c1[C@](C/C=C(/C(=O)O)\C)(OC3(C)C)C(=O)O)oc1c(c2=O)c(O)c2c(c1CC=C(C)C)OC(C2(C)C)C InChI=1S/C34H38O10/c1-15(2)10-11-18-27-21(26(36)24-28(18)42-17(4)32(24,5)6)25(35)19-14-20(41-9)22-23(29(19)43-27)33(7,8)44-34(22,31(39)40)13-12-16(3)30(37)38/h10,12,14,17,36H,11,13H2,1-9H3,(H,37,38)(H,39,40)/b16-12+/t17?,34-/m0/s1 606.25 11678846 CHEMBL510785 BXGC0046323 ginsenoside Rh1 C36H62O9 RAQNTCRNSXYLAH-RFCGZQMISA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,3 (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 638.44 12855920 50023447 CHEMBL466844 BXGC0046324 Methoxygaertneroside C27H30O14 SERITHPGXJNZPQ-AEWATSOISA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)C(c2ccc(c(c2)OC)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O14/c1-36-16-7-11(3-4-15(16)29)19(30)13-8-27(41-24(13)35)6-5-12-14(23(34)37-2)10-38-25(18(12)27)40-26-22(33)21(32)20(31)17(9-28)39-26/h3-8,10,12,17-22,25-26,28-33H,9H2,1-2H3/t12-,17-,18-,19?,20-,21+,22-,25-,26+,27-/m1/s1 578.16 44559441 CHEMBL510920 BXGC0046325 cycloheterphyllin diacetate C34H34O9 BLGOUETXOBGGAX-UHFFFAOYSA-N CC(=CC1Oc2cc(OC(=O)C)c(cc2c2c1c(=O)c1c(o2)c(CC=C(C)C)c2c(c1O)C=CC(O2)(C)C)OC(=O)C)C InChI=1S/C34H34O9/c1-16(2)9-10-21-31-20(11-12-34(7,8)43-31)29(37)28-30(38)27-26(13-17(3)4)41-23-15-25(40-19(6)36)24(39-18(5)35)14-22(23)33(27)42-32(21)28/h9,11-15,26,37H,10H2,1-8H3 586.22 44566809 CHEMBL510985 BXGC0046326 Nepeticin C30H50O3 ZTOJWRKUTVFORP-KOQKRDFYSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C InChI=1S/C30H50O3/c1-17(2)18-9-11-27(5)13-14-28(6)19(24(18)27)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h18-25,31-33H,1,9-16H2,2-8H3/t18-,19-,20+,21-,22-,23+,24+,25-,27+,28+,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aS,9S,11R,11aS,11bS,12R,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11,12-triol 458.38 44559187 CHEMBL511283 BXGC0046327 n.a C15H18O4 ABSYESMKHWKFKZ-RUKNTYHSSA-N C[C@H]1CC(=O)C2C3C1=C(O)C(=O)C(=C3OC[C@H]2C)C InChI=1S/C15H18O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h6-7,10,12,18H,4-5H2,1-3H3/t6-,7+,10?,12?/m0/s1 262.12 44560884 CHEMBL511348 BXGC0046328 methylisatoid C17H12N2O4 KBIGHBLKYNEVDZ-UHFFFAOYSA-N COC(=O)C1(O)c2ccccc2N=C2N1c1ccccc1C2=O InChI=1S/C17H12N2O4/c1-23-16(21)17(22)11-7-3-4-8-12(11)18-15-14(20)10-6-2-5-9-13(10)19(15)17/h2-9,22H,1H3 308.08 384867 CHEMBL511527 BXGC0046329 (+)-bulbispermine C16H17NO4 KWAOMPWGIIXDPH-BLQKSXIESA-N O[C@H]1C=C[C@@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16+/m0/s1 287.12 44559494 CHEMBL511614 BXGC0046330 Isoamylbenzene C11H16 XNXIYYFOYIUJIW-UHFFFAOYSA-N CC(CCc1ccccc1)C InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 3-methylbutylbenzene 148.13 16294 BXGC0046331 4,5-Epoxovatodiolide C20H24O5 GKZBZZYALRNEFE-IWCRVHLMSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@H]2CC[C@]2([C@@H](CCC3=C[C@@H](C1)OC3=O)O2)C InChI=1S/C20H24O5/c1-11-8-14-10-13(19(22)23-14)4-5-17-20(3,25-17)7-6-15-12(2)18(21)24-16(15)9-11/h9-10,14-17H,2,4-8H2,1,3H3/b11-9+/t14-,15-,16+,17-,20+/m1/s1 344.16 25015150 CHEMBL512146 BXGC0046332 Alpha-Santalol C15H24O PDEQKAVEYSOLJX-RQGDDBKYSA-N OC/C(=C\CC[C@]1(C)C2C[C@@H]3C1(C)[C@@H]3C2)/C InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13+,14-,15?/m1/s1 (Z)-5-[(1R,3R,6S)-2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl]-2-methylpent-2-en-1-ol 220.18 11085337 CHEMBL512210 BXGC0046333 19(R)-Heyneanine C22H28N2O4 OYMQKBZMKFJPMH-WRGQPFOFSA-N COC(=O)[C@@]12C[C@H]3CN([C@H]1[C@H](C3)[C@H](O)C)CCc1c2[nH]c2c1cc(cc2)OC InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16-,20+,22-/m1/s1 384.2 44566753 50329106 CHEMBL512646 BXGC0046334 rigidenol C30H48O2 XRTGGEDZRXMTSN-STFRUEETSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h19-22,24-25,31H,1,9-17H2,2-8H3/t19-,20-,21+,22-,24+,25+,27+,28-,29+,30+/m0/s1 440.37 44559188 CHEMBL513025 BXGC0046335 3-epi-glochidiol C30H50O2 SWEUJTWPRYKNNX-FAHPQTNGSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@@H](O)C[C@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21-,22-,23+,24-,25+,27+,28+,29+,30-/m0/s1 442.38 44559214 CHEMBL513037 BXGC0046336 hyperjovinol A C20H30O5 DJILNHQPAHLEMJ-UHFFFAOYSA-N CC(=CCCC(CCc1c(O)cc(c(c1O)C(=O)C(C)C)O)(O)C)C InChI=1S/C20H30O5/c1-12(2)7-6-9-20(5,25)10-8-14-15(21)11-16(22)17(19(14)24)18(23)13(3)4/h7,11,13,21-22,24-25H,6,8-10H2,1-5H3 350.21 11725449 CHEMBL513396 BXGC0046337 Nidemone C15H14O4 HMYHQSWJLABPMD-UHFFFAOYSA-N COC1=CC(=O)CC21CCc1c(C2=O)c(O)ccc1 InChI=1S/C15H14O4/c1-19-12-7-10(16)8-15(12)6-5-9-3-2-4-11(17)13(9)14(15)18/h2-4,7,17H,5-6,8H2,1H3 8-hydroxy-3'-methoxyspiro[3,4-dihydronaphthalene-2,4'-cyclopent-2-ene]-1,1'-dione 258.09 21574988 CHEMBL513538 BXGC0046338 Messagenin C29H48O3 BSALBDFYJLSIOZ-WSDJFHKWSA-N OC[C@@]12CC[C@H]([C@@H]2[C@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=O)C InChI=1S/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3/t19-,20-,21-,22+,23-,24+,26-,27+,28+,29+/m0/s1 444.36 44559219 CHEMBL513542 BXGC0046339 Resinone C30H48O3 HBGPNLPABVUVKZ-POTXQNELSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)C[C@H]([C@@H]1[C@]3(C)CCC(=O)C1(C)C)O)C InChI=1S/C30H48O3/c1-17(2)18-11-13-28(6)23(33)16-29(7)19(24(18)28)9-10-21-27(5)14-12-22(32)26(3,4)25(27)20(31)15-30(21,29)8/h18-21,23-25,31,33H,1,9-16H2,2-8H3/t18-,19-,20+,21+,23-,24+,25-,27+,28+,29+,30+/m0/s1 456.36 44559198 CHEMBL513709 BXGC0046340 asimilobine-2-O-glucoside C23H27NO7 PPZMUQMLULQLGP-FHBOTZLTSA-N OC[C@H]1O[C@@H](Oc2cc3CCN[C@H]4c3c(c2OC)c2ccccc2C4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H27NO7/c1-29-22-15(30-23-21(28)20(27)19(26)16(10-25)31-23)9-12-6-7-24-14-8-11-4-2-3-5-13(11)18(22)17(12)14/h2-5,9,14,16,19-21,23-28H,6-8,10H2,1H3/t14-,16-,19-,20+,21-,23-/m1/s1 429.18 158546 CHEMBL514235 BXGC0046341 6-Hydroxy-6-(2-Oxocyclopentyl)Indolo[2,1-B]Quinazolin-12-One C20H16N2O3 NRHPRGPVMBPMKF-UHFFFAOYSA-N O=c1c2ccccc2nc2n1c1ccccc1C2(O)C1CCCC1=O InChI=1S/C20H16N2O3/c23-17-11-5-8-14(17)20(25)13-7-2-4-10-16(13)22-18(24)12-6-1-3-9-15(12)21-19(20)22/h1-4,6-7,9-10,14,25H,5,8,11H2 6-hydroxy-6-(2-oxocyclopentyl)indolo[2,1-b]quinazolin-12-one 332.12 24970647 CHEMBL514757 BXGC0046342 Phenpanstatin C21H19NO9 DJJSHXTUGRWWMI-QUVFKJLXSA-N O[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H]([C@H]1OC(=O)c1ccccc1)c1cc3OCOc3c(c1C(=N2)O)O InChI=1S/C21H19NO9/c23-14-12-9(6-10-18(14)30-7-29-10)11-13(22-20(12)27)15(24)16(25)17(26)19(11)31-21(28)8-4-2-1-3-5-8/h1-6,11,13,15-17,19,23-26H,7H2,(H,22,27)/t11-,13-,15+,16+,17-,19-/m1/s1 [(1R,2R,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] benzoate 429.11 10502697 CHEMBL515014 BXGC0046343 6alpha-Tigloyloxychaparrinone C25H32O9 SGZIVQRVNCEYKD-IFROXHCNSA-N C/C=C(\C(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@]2(C)[C@@H]2[C@]34[C@@H]1OC(=O)C[C@H]4[C@H]([C@H]([C@@]2(OC3)O)O)C)O)C)/C InChI=1S/C25H32O9/c1-6-10(2)21(30)34-17-16-11(3)7-14(26)19(29)23(16,5)22-24-9-32-25(22,31)18(28)12(4)13(24)8-15(27)33-20(17)24/h6-7,12-13,16-20,22,28-29,31H,8-9H2,1-5H3/b10-6-/t12-,13+,16-,17-,18-,19-,20-,22-,23-,24-,25+/m1/s1 476.2 44584046 CHEMBL515198 BXGC0046344 n.a C20H28O5 IAWIPMBPDIXBBM-ORSKTOQHSA-N CCC(C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@H]2[C@@]1(C)[C@@H](C)CC[C@@H]2O)C InChI=1S/C20H28O5/c1-6-10(2)19(23)25-18-14-11(3)9-24-17(14)16(22)15-13(21)8-7-12(4)20(15,18)5/h9-10,12-13,15,18,21H,6-8H2,1-5H3/t10?,12-,13-,15-,18+,20+/m0/s1 348.19 11290996 CHEMBL515226 BXGC0046345 alstilobanine E C19H22N2O4 DOXPGQDQGREMMW-NCGUTPBLSA-N COC(=O)[C@@]12COC[C@H](c3c1[nH]c1c3cccc1)[C@]1([C@@H]2CCNC1)O InChI=1S/C19H22N2O4/c1-24-17(22)18-10-25-8-12(19(23)9-20-7-6-14(18)19)15-11-4-2-3-5-13(11)21-16(15)18/h2-5,12,14,20-21,23H,6-10H2,1H3/t12-,14-,18-,19-/m1/s1 342.16 44561425 CHEMBL515232 BXGC0046346 n.a C20H27NO4 UVQNELLAYVUQEY-NHVABWETSA-N COC1C[C@@]23CCN([C@H]([C@@H]2CC1=O)Cc1c3cc(OC)c(c1)OC)C InChI=1S/C20H27NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8,10,14-15,19H,5-7,9,11H2,1-4H3/t14-,15-,19?,20+/m0/s1 345.19 44584232 CHEMBL515350 BXGC0046347 (2S)-5,7-Dihydroxy-2'-(Hydroxymethyl)-8'-Methoxy-2'-Methyl-2,6'-Bichroman-4-One C21H20O7 DNWBCRWFRVKNFW-BJQOMGFOSA-N COc1cc(cc2c1OC(C)(CO)C=C2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C21H20O7/c1-21(10-22)4-3-11-5-12(6-18(26-2)20(11)28-21)16-9-15(25)19-14(24)7-13(23)8-17(19)27-16/h3-8,16,22-24H,9-10H2,1-2H3/t16-,21?/m0/s1 (2S)-5,7-dihydroxy-2-[2-(hydroxymethyl)-8-methoxy-2-methylchromen-6-yl]-2,3-dihydrochromen-4-one 384.12 25147600 50274833 CHEMBL515537 BXGC0046348 n.a C19H26O7 XXTSIUYSUUNNEI-HYVDOFMESA-N OCC(C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=C)[C@H](C2)O)(O)C InChI=1S/C19H26O7/c1-8-5-13(25-18(23)19(4,24)7-20)15-10(3)17(22)26-16(15)14-9(2)12(21)6-11(8)14/h10-16,20-21,24H,1-2,5-7H2,3-4H3/t10-,11+,12+,13+,14+,15-,16-,19?/m1/s1 366.17 44567603 CHEMBL515850 BXGC0046349 (2S)-3'',4'',5,7-tetrahydroxy-2'',2''-dimethyl-2,6''-bichroman-4-one C20H20O7 SJILHXXGADEART-MNNVXMFVSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc2c(c1)C(O)C(C(O2)(C)C)O InChI=1S/C20H20O7/c1-20(2)19(25)18(24)11-5-9(3-4-14(11)27-20)15-8-13(23)17-12(22)6-10(21)7-16(17)26-15/h3-7,15,18-19,21-22,24-25H,8H2,1-2H3/t15-,18?,19?/m0/s1 372.12 44589217 50274941 CHEMBL516006 BXGC0046350 Broussoflavonol E C30H34O7 XYNNBNIJZARIJF-UHFFFAOYSA-N CC(=CCc1c(CC=C(C)C)c(O)c(cc1c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O)O)C InChI=1S/C30H34O7/c1-15(2)7-10-18-19(11-8-16(3)4)26(34)24(33)13-21(18)30-28(36)27(35)25-23(32)14-22(31)20(29(25)37-30)12-9-17(5)6/h7-9,13-14,31-34,36H,10-12H2,1-6H3 2-[4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)chromen-4-one 506.23 10368916 CHEMBL516319 BXGC0046351 Aspochalasin E C24H37NO5 PLGNVFSTPJUFKJ-UFWVMRQESA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CC[C@@H]([C@@H]([C@H](CC2=O)O)O)O)C)O)C InChI=1S/C24H37NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)24(16,21)23(30)25-17/h9-10,12,15-19,21-22,26-27,29H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18+,19+,21+,22+,24-/m1/s1 419.27 44575566 CHEMBL516341 BXGC0046352 Megathyrin A C20H28O5 VPZCKRKZFRCZMX-KLQXUPCOSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2C1)(C)C InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-19(24,20(12,15(10)22)16(11)23)8-13(18)17(2,3)7-6-14(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16+,18-,19-,20-/m0/s1 348.19 10315734 CHEMBL516482 BXGC0046353 Ventiloquinone K C17H18O7 UIBXAMHOHCDVSB-UHFFFAOYSA-N COC1=C(O)C(=O)c2c(C1=O)c(OC)c1c(c2O)C(C)OC(C1)C InChI=1S/C17H18O7/c1-6-5-8-9(7(2)24-6)12(18)10-11(16(8)22-3)14(20)17(23-4)15(21)13(10)19/h6-7,18,21H,5H2,1-4H3 334.11 CHEMBL516573 BXGC0046354 cinbalansan C22H28O4 IOTXFXWARGNLEJ-DQEHQXCCSA-N COc1cc(ccc1OC)[C@@H]1[C@@H](C)[C@H]([C@@H]1c1ccc(c(c1)OC)OC)C InChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+ 356.2 44570800 CHEMBL516595 BXGC0046355 n.a C22H26N2O5 OZUSKNIPJRUWKJ-VKGPKCIYSA-N COC(=O)[C@@]12C[C@@H]3C[C@@H]([C@@H]1N(C3=O)CCc1c2[nH]c2c1cc(cc2)OC)[C@H](O)C InChI=1S/C22H26N2O5/c1-11(25)15-8-12-10-22(21(27)29-3)18-14(6-7-24(19(15)22)20(12)26)16-9-13(28-2)4-5-17(16)23-18/h4-5,9,11-12,15,19,23,25H,6-8,10H2,1-3H3/t11-,12+,15-,19+,22-/m1/s1 398.18 44566747 CHEMBL516622 BXGC0046356 n.a C22H28O9 WWSVFCWEYPZVKN-JFQNOBTPSA-N OC/C(=C\COC(=O)C)/C(=O)O[C@H]1C/C(=C(/O)\CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C InChI=1S/C22H28O9/c1-12-8-18(31-22(28)16(11-24)6-7-29-14(3)25)20-13(2)21(27)30-19(20)9-15(10-23)4-5-17(12)26/h6,9,18-20,23-24,26H,2,4-5,7-8,10-11H2,1,3H3/b15-9-,16-6+,17-12+/t18-,19+,20+/m0/s1 436.17 CHEMBL516714 BXGC0046357 n.a C13H20O2 AKKNWGRLXKHQDH-OLZOCXBDSA-N C[C@]12OCC3=CCCC([C@]3(O2)CC1)(C)C InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3/t12-,13+/m1/s1 208.15 21636592 BXGC0046358 rautandiol A C20H20O5 MGXPFABBMNBNJN-CJESRSHOSA-N Oc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1cc1CC(O)C(Oc1c2)(C)C InChI=1S/C20H20O5/c1-20(2)18(22)6-10-5-13-16(8-15(10)25-20)23-9-14-12-4-3-11(21)7-17(12)24-19(13)14/h3-5,7-8,14,18-19,21-22H,6,9H2,1-2H3/t14-,18?,19-/m0/s1 340.13 11674519 CHEMBL517074 BXGC0046359 n.a C23H32O6 GCDVQIVAHBRSQZ-RLQNTLAVSA-N COC(=O)/C/1=C\C=C(/CCC2=CCC[C@]([C@@H](CC1)OC(=O)C)(C)OC2=O)\C(C)C InChI=1S/C23H32O6/c1-15(2)17-8-10-18-7-6-14-23(4,29-22(18)26)20(28-16(3)24)13-12-19(11-9-17)21(25)27-5/h7,9,11,15,20H,6,8,10,12-14H2,1-5H3/b17-9+,19-11-/t20-,23+/m1/s1 404.22 BXGC0046360 n.a C21H26N2O3 GNHJRZWCDXRDDL-HSQPBGLJSA-N C/C=C/1\[C@H]2C[C@@H](O[C@@H]1OC)n1c3[C@H](C2)N(C)CCc3c2c1ccc(c2)O InChI=1S/C21H26N2O3/c1-4-14-12-9-18-20-15(7-8-22(18)2)16-11-13(24)5-6-17(16)23(20)19(10-12)26-21(14)25-3/h4-6,11-12,18-19,21,24H,7-10H2,1-3H3/b14-4+/t12-,18+,19-,21+/m1/s1 354.19 44584097 CHEMBL517184 BXGC0046361 clausamine C C19H19NO4 UWUXJRWRYLZZIF-UHFFFAOYSA-N COc1cc2C(=O)OC(Cc2c2c1[nH]c1c2cccc1)C(O)(C)C InChI=1S/C19H19NO4/c1-19(2,22)15-9-11-12(18(21)24-15)8-14(23-3)17-16(11)10-6-4-5-7-13(10)20-17/h4-8,15,20,22H,9H2,1-3H3 325.13 10448976 CHEMBL517226 BXGC0046362 1,2-Dipropionyllycorine C22H25NO6 FHZQSULZQZRVBO-GUGJDKNPSA-N CCC(=O)O[C@@H]1[C@@H](OC(=O)CC)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 InChI=1S/C22H25NO6/c1-3-18(24)28-17-7-12-5-6-23-10-13-8-15-16(27-11-26-15)9-14(13)20(21(12)23)22(17)29-19(25)4-2/h7-9,17,20-22H,3-6,10-11H2,1-2H3/t17-,20-,21+,22+/m0/s1 399.17 44570428 CHEMBL517229 BXGC0046363 Alstilobanine B C20H24N2O4 OSMMAUUKWDERDD-OKZPVNIOSA-N COC(=O)[C@@]12COCC[C@H]3[C@@H]1CCN(=O)([C@H]3c1c2[nH]c2c1cccc2)C InChI=1S/C20H24N2O4/c1-22(24)9-7-14-12-8-10-26-11-20(14,19(23)25-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-,22+/m0/s1 356.17 44561422 CHEMBL517284 BXGC0046364 citrifolinin b epimer b C17H22O12 UXNDFLAYYHSFII-HRVAGKKISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2[C@@]2(O[C@@H]2O)[C@@H]2[C@H]3O2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H22O12/c1-24-13(22)4-3-25-14(7-6(4)11-12(27-11)17(7)16(23)29-17)28-15-10(21)9(20)8(19)5(2-18)26-15/h3,5-12,14-16,18-21,23H,2H2,1H3/t5-,6?,7?,8-,9+,10-,11+,12+,14+,15+,16+,17-/m1/s1 418.11 10873461 CHEMBL517315 BXGC0046365 AMAZOQUINONE C28H36O4 VLFARXJZJZUOGT-OPNCVHMMSA-N C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@H]1C(=O)C=C1C2=CC(=O)C(=C1C)O)C)C InChI=1S/C28H36O4/c1-15-11-22-25(3,14-21(15)31)7-9-28(6)24-20(30)12-17-16(2)23(32)19(29)13-18(17)26(24,4)8-10-27(22,28)5/h12-13,15,22,24,32H,7-11,14H2,1-6H3/t15-,22-,24-,25+,26+,27+,28-/m1/s1 436.26 44559090 CHEMBL517612 BXGC0046366 di-O-methallylmangostin C32H38O6 QPUAIXLSMPFNKZ-UHFFFAOYSA-N COc1c(OCC(=C)C)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OCC(=C)C InChI=1S/C32H38O6/c1-18(2)10-12-22-24(36-16-20(5)6)14-26-29(30(22)33)31(34)28-23(13-11-19(3)4)32(35-9)27(15-25(28)38-26)37-17-21(7)8/h10-11,14-15,33H,5,7,12-13,16-17H2,1-4,6,8-9H3 518.27 10792038 CHEMBL517920 BXGC0046367 di-O-ethylmangostin C28H34O6 URKKQYOYBPWWGJ-UHFFFAOYSA-N CCOc1cc2oc3cc(OCC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC=C(C)C)OC InChI=1S/C28H34O6/c1-8-32-20-14-22-25(26(29)18(20)12-10-16(3)4)27(30)24-19(13-11-17(5)6)28(31-7)23(33-9-2)15-21(24)34-22/h10-11,14-15,29H,8-9,12-13H2,1-7H3 466.24 10671899 CHEMBL517940 BXGC0046368 Rel-(2S,5R,6R,8S,9S,10R,18S,19R)-18,19-Diacetoxy-18,19-Epoxy-2-(2-Xi-Methylbutanoyloxy)Cleroda-3,13(16),14-Trien-6-Ol C29H42O8 UCTQGEZEUWGOLP-RVMSXZCWSA-N C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@H]([C@]23[C@@H]1C[C@H](OC(=O)C(CC)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,14,17-18,21,23-24,26-27,32H,1,3,10-13,15H2,2,4-8H3/t17?,18-,21+,23+,24+,26+,27-,28-,29-/m0/s1 [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate 518.29 44593487 CHEMBL518074 BXGC0046369 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Acacic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(-Beta-D-Xylopyranosyl-(1->4)]-(6-O-A C77H123NO41 NQBZXEHUOWQPDD-MPUPNTCASA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H](C2)O)C(=O)O[C@@H]2O[C@H](COC(=O) InChI=1S/C77H123NO41/c1-28(81)78-44-49(93)58(116-67-53(97)50(94)47(91)36(19-79)110-67)38(25-108-63-54(98)56(34(85)22-104-63)114-64-51(95)45(89)32(83)20-105-64)112-62(44)113-43-13-14-73(7)39(72(43,5)6)12-15-74(8)40(73)11-10-30-31-16-71(3,4)41(87)18-77(31,4 [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10- 1717.76 44566575 CHEMBL518082 BXGC0046370 broussochalcone triacetate C26H26O8 OSMAHDXNHPCYBB-JXMROGBWSA-N CC(=CCc1cc(C(=O)/C=C/c2ccc(c(c2)OC(=O)C)OC(=O)C)c(cc1OC(=O)C)O)C InChI=1S/C26H26O8/c1-15(2)6-9-20-13-21(23(31)14-25(20)33-17(4)28)22(30)10-7-19-8-11-24(32-16(3)27)26(12-19)34-18(5)29/h6-8,10-14,31H,9H2,1-5H3/b10-7+ 466.16 44566814 CHEMBL518101 BXGC0046371 3R/S-Hydroxytabernanthine C20H26N2O2 ILKRBNJXPMXUQC-RTNDPOLBSA-N CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2O)CCc1c3[nH]c2c1ccc(c2)OC InChI=1S/C20H26N2O2/c1-3-11-8-12-9-16-18-15(6-7-22(19(11)16)20(12)23)14-5-4-13(24-2)10-17(14)21-18/h4-5,10-12,16,19-21,23H,3,6-9H2,1-2H3/t11-,12-,16-,19-,20?/m0/s1 326.2 44566749 CHEMBL518328 BXGC0046372 phosphatidic acids C5H9O8P YOMDOOYNZDMRMW-UHFFFAOYSA-N O=COCC(COP(=O)(O)O)OC=O InChI=1S/C5H9O8P/c6-3-11-1-5(12-4-7)2-13-14(8,9)10/h3-5H,1-2H2,(H2,8,9,10) (2-formyloxy-3-phosphonooxypropyl) formate 228 5460104 BXGC0046373 3beta,29-Dihydroxytirucalla-7,24-diene-21-oic acid C30H48O4 NWCRCEJGWLWBDH-NVWYCCQMSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@@H](C(=O)O)CCC=C(C)C)C)C InChI=1S/C30H48O4/c1-19(2)8-7-9-20(26(33)34)21-12-16-30(6)23-10-11-24-27(3,22(23)13-17-29(21,30)5)15-14-25(32)28(24,4)18-31/h8,10,20-22,24-25,31-32H,7,9,11-18H2,1-6H3,(H,33,34)/t20-,21-,22-,24+,25-,27+,28+,29-,30+/m0/s1 472.36 10814325 CHEMBL518610 BXGC0046374 citrifolinin b epimer a C17H22O12 UXNDFLAYYHSFII-KCYIWOEQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2[C@@]2(O[C@H]2O)[C@@H]2[C@H]3O2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H22O12/c1-24-13(22)4-3-25-14(7-6(4)11-12(27-11)17(7)16(23)29-17)28-15-10(21)9(20)8(19)5(2-18)26-15/h3,5-12,14-16,18-21,23H,2H2,1H3/t5-,6?,7?,8-,9+,10-,11+,12+,14+,15+,16-,17-/m1/s1 418.11 11015261 CHEMBL518691 BXGC0046375 8-Alpha-(4-Hydroxysenecioyloxy)Dehydrozaluzanin C C20H26O6 DTHPKFOZPQHUHF-LRIMPVSOSA-N OC/C(=C\C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=C)[C@H](C2)O)/C InChI=1S/C20H26O6/c1-9(8-21)5-16(23)25-15-6-10(2)13-7-14(22)11(3)17(13)19-18(15)12(4)20(24)26-19/h5,12-15,17-19,21-22H,2-3,6-8H2,1,4H3/b9-5-/t12-,13+,14+,15+,17+,18-,19-/m1/s1 [(3R,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-4-hydroxy-3-methylbut-2-enoate 362.17 44567545 CHEMBL518708 BXGC0046376 epi-dihydrocornin C17H26O10 MTMCJGRBRGDLOQ-QCBYNKRRSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)C[C@@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,8-14,16-22H,3-4H2,1-2H3/t6-,8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 390.15 44583983 CHEMBL518727 BXGC0046377 periplocoside C C49H76O16 OKQKFNTWEWCEEK-UHFFFAOYSA-N COC1CC2(OOC3C(OC2)CC(OC3C)OC(C2(O)CCC3C2(C)CCC2C3CC=C3C2(C)CCC(C3)OC2OC(C)C=C(C2=O)OC)C)OC(C1OC1CC(OC)C(C(O1)C)O)C InChI=1S/C49H76O16/c1-25-19-35(53-8)42(51)45(57-25)61-31-13-16-46(6)30(20-31)11-12-32-33(46)14-17-47(7)34(32)15-18-49(47,52)29(5)60-39-22-37-44(27(3)59-39)64-65-48(24-56-37)23-38(55-10)43(28(4)63-48)62-40-21-36(54-9)41(50)26(2)58-40/h11,19,25-29,31-34,36- 6-[[17-hydroxy-17-[1-[5'-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanth 920.51 163943 BXGC0046378 hyperibone K C33H40O4 HZHJUCBGNDWAOV-QRNABIBUSA-N CC(=CC[C@@]12C[C@H]3[C@H]([C@](C1=O)(C(=O)c1ccccc1)C(=O)[C@@](C2=O)(C3(C)C)CC=C(C)C)C=C(C)C)C InChI=1S/C33H40O4/c1-20(2)14-16-31-19-25-24(18-22(5)6)33(28(31)36,26(34)23-12-10-9-11-13-23)29(37)32(27(31)35,30(25,7)8)17-15-21(3)4/h9-15,18,24-25H,16-17,19H2,1-8H3/t24-,25+,31+,32-,33-/m1/s1 500.29 44575719 CHEMBL518985 BXGC0046379 Alternanthin C22H22O10 LORQHSFIQJBWBT-DKVFDIBASA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)O[C@H]1C[C@@H](O)[C@@H]([C@@H](O1)C)O)O InChI=1S/C22H22O10/c1-9-20(27)13(25)8-18(30-9)32-22-14(26)7-17-19(21(22)28)12(24)6-15(31-17)10-3-4-11(23)16(5-10)29-2/h3-7,9,13,18,20,23,25-28H,8H2,1-2H3/t9-,13+,18-,20+/m0/s1 446.12 44559262 CHEMBL519071 BXGC0046380 kauran-16,17-diol C20H34O2 LCYWCTWYVKIBSA-ZYLYKIMZSA-N OC[C@@]1(O)C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16-,18+,19-,20-/m0/s1 306.26 13816757 CHEMBL519108 BXGC0046381 Eupatocunoxin C22H28O8 UZTYOOVAPGOQDZ-OJVYPSFZSA-N CC(=O)O[C@H]1C/C=C(/C)\C(OC(=O)[C@]2(C)O[C@@H]2C)C([C@@H]2[C@@H](/C=C/1\C)OC(=O)C2=C)O InChI=1S/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7-,11-9+/t13-,15+,16-,17+,18?,19?,22-/m1/s1 420.18 CHEMBL519356 BXGC0046382 Heteroclitin F C27H30O10 WZHLOZOCPVZWTE-JFKIBXCKSA-N COC(=O)/C=C/1\C[C@@H](C)[C@@H](C)[C@H](c2c3C1(COc3c1c(c2)OCO1)C(=O)C(=O)OC)OC(=O)/C(=C\C)/C InChI=1S/C27H30O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-,16-9+/t14-,15-,21-,27?/m1/s1 514.18 44575996 CHEMBL519496 BXGC0046383 Fukanedone D C24H30O6 OFAXVXGIEWFHQV-RODQJHSISA-N C/C(=C/C(=O)C=C(C)C)/CCC[C@@]1(C)OC(=O)[C@@H]([C@H]1C)C(=O)c1ccc(cc1O)O InChI=1S/C24H30O6/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21(23(29)30-24)22(28)19-9-8-17(25)13-20(19)27/h8-9,11-13,16,21,25,27H,6-7,10H2,1-5H3/b15-12-/t16-,21+,24-/m1/s1 (3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-4,5-dimethyloxolan-2-one 414.2 11200812 CHEMBL519597 BXGC0046384 fenchlorazole-ethyl C12H8Cl5N3O2 GMBRUAIJEFRHFQ-UHFFFAOYSA-N CCOC(=O)c1nn(c(n1)C(Cl)(Cl)Cl)c1ccc(cc1Cl)Cl InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3 ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate 400.91 3033865 CHEMBL2229892 BXGC0046385 3,3',4',5-Tetramethoxybibenzyl C18H22O4 HCRRYKYLZWKBBM-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)OC)cc(c1)OC InChI=1S/C18H22O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h7-12H,5-6H2,1-4H3 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene 302.15 14079759 CHEMBL519743 BXGC0046386 (4R,4As,6As,6Br,8As,12As,12Bs,14As,14Bs)-8A-Hydroperoxy-4,4A,6B,11,11,12B,14A-Heptamethylicosahydropicen-3(4H)-One C29H48O3 WSVAJLWNDHCMEJ-SHQXCJHDSA-N OO[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CCC(=O)[C@@H]3C)C)C)(C)C InChI=1S/C29H48O3/c1-19-20(30)8-9-21-25(19,4)11-10-22-26(21,5)13-14-28(7)23-18-24(2,3)12-16-29(23,32-31)17-15-27(22,28)6/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23-,25+,26-,27+,28-,29-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-hydroperoxy-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 444.36 44576010 CHEMBL520135 BXGC0046387 cypellocarpin B C26H34O12 BNOXWGIIFHBMQJ-UOCJQAADSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)C2=CC[C@@H](CC2)C(O)(C)C)O[C@H]([C@@H]1O)Oc1cc(O)c2c(c1)OC(CC2=O)(C)O InChI=1S/C26H34O12/c1-25(2,33)13-6-4-12(5-7-13)23(32)35-11-18-20(29)21(30)22(31)24(37-18)36-14-8-15(27)19-16(28)10-26(3,34)38-17(19)9-14/h4,8-9,13,18,20-22,24,27,29-31,33-34H,5-7,10-11H2,1-3H3/t13-,18+,20+,21-,22+,24+,26?/m0/s1 538.21 10506563 CHEMBL520205 BXGC0046388 3,12-Didehydro-9,10-[methylenebis(oxy)]galanthan-1alpha,2beta-diol 1-[(3S)-3-hydroxybutyrate] C20H23NO6 AMVDLCRDRNPXIY-SGPJTXGESA-N C[C@@H](CC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2)O InChI=1S/C20H23NO6/c1-10(22)4-17(24)27-20-14(23)5-11-2-3-21-8-12-6-15-16(26-9-25-15)7-13(12)18(20)19(11)21/h5-7,10,14,18-20,22-23H,2-4,8-9H2,1H3/t10-,14-,18-,19+,20+/m0/s1 373.15 44570381 CHEMBL520424 BXGC0046389 hyperxanthone A C18H16O7 SVMJDJABXKINOS-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c2CC(Oc2c(c1)O)C(O)(C)C InChI=1S/C18H16O7/c1-18(2,23)13-5-8-14-12(6-10(21)17(8)25-13)24-11-4-7(19)3-9(20)15(11)16(14)22/h3-4,6,13,19-21,23H,5H2,1-2H3 344.09 11772291 CHEMBL520507 BXGC0046390 Dihydrousambarensine C29H32N4 JBQRORTXNDQJOM-AGDKNOKHSA-N C/C=C/1\CN2CCC3C([C@@H]2C[C@@H]1CC1=NCCc2c1[nH]c1c2cccc1)Nc1c3cccc1 InChI=1S/C29H32N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-10,19,23,27,29,31-32H,11-17H2,1H3/b18-2+/t19-,23?,27-,29?/m0/s1 436.26 136099744 CHEMBL520569 BXGC0046391 n.a C23H30O12 UATKLEJGJXQCCG-CLYWGZERSA-N COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H30O12/c1-23(30)8-13(25)11-5-6-32-21(16(11)23)35-22-19(28)18(27)17(26)15(34-22)9-33-20(29)10-3-4-12(24)14(7-10)31-2/h3-7,11,13,15-19,21-22,24-28,30H,8-9H2,1-2H3/t11-,13+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1 498.17 44575707 CHEMBL521494 BXGC0046392 Methyl 19-(2-furyl)nonadec-5-ynoate C24H38O3 AQNHEYASQIWORC-UHFFFAOYSA-N COC(=O)CCCC#CCCCCCCCCCCCCCc1ccco1 InChI=1S/C24H38O3/c1-26-24(25)21-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19-23-20-18-22-27-23/h18,20,22H,2-10,12,14-17,19,21H2,1H3 374.28 11566977 CHEMBL521615 BXGC0046393 n.a C29H46O7 ODENAQIZHMFEAO-TYVXGIJNSA-N CCC(C(=C)CO)C[C@H]([C@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O InChI=1S/C29H46O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,17-18,20,22-25,30,32-36H,2,6-11,13-15H2,1,3-5H3/t17?,18-,20-,22+,23-,24-,25+,26+,27+,28-,29+/m0/s1 506.32 44566371 CHEMBL522368 BXGC0046394 Chammissonin diacetate C19H24O6 DEBBYPCBXVYUCZ-XGWZPSBRSA-N CC(=O)O[C@@H]1/C=C(\C)/[C@@H](C/C=C(/C[C@H]2[C@@H]1C(=C)C(=O)O2)\C)OC(=O)C InChI=1S/C19H24O6/c1-10-6-7-15(23-13(4)20)11(2)9-17(24-14(5)21)18-12(3)19(22)25-16(18)8-10/h6,9,15-18H,3,7-8H2,1-2,4-5H3/b10-6+,11-9+/t15-,16+,17-,18+/m1/s1 348.16 44579770 CHEMBL522459 BXGC0046395 Methyl 19-(2-furyl)nonadeca-5,7-diynoate C24H34O3 HNDNGAKJXKATIX-UHFFFAOYSA-N COC(=O)CCCC#CC#CCCCCCCCCCCCc1ccco1 InChI=1S/C24H34O3/c1-26-24(25)21-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19-23-20-18-22-27-23/h18,20,22H,2-6,8,10,12,14-17,19,21H2,1H3 370.25 11516228 CHEMBL522713 BXGC0046396 Orbiculin C C29H34O8 BQUOVRXMFSONCN-SHTGXHFHSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccco1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C InChI=1S/C29H34O8/c1-17-13-14-22(34-18(2)30)28(5)23(35-26(32)21-12-9-15-33-21)16-20-24(29(17,28)37-27(20,3)4)36-25(31)19-10-7-6-8-11-19/h6-12,15,17,20,22-24H,13-14,16H2,1-5H3/t17-,20-,22+,23+,24-,28+,29-/m1/s1 510.23 10529708 CHEMBL523022 BXGC0046397 Fissilandione C19H15NO5 FZHZTVYSZFTJOV-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)cc1c3c2C2=C(OCO2)CC3=CCN1C InChI=1S/C19H15NO5/c1-20-4-3-9-5-14-19(25-8-24-14)17-15(9)11(20)6-10-16(17)12(21)7-13(23-2)18(10)22/h3,6-7H,4-5,8H2,1-2H3 337.1 100927180 BXGC0046398 10'-Hydroxyusambarensine C29H28N4O UXVNNVWPICKMTE-WRLCUUPGSA-N C/C=C/1\CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1c2cc(cc1)O)[nH]c1c3cccc1 InChI=1S/C29H28N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-9,11,15,18,27,31-32,34H,10,12-14,16H2,1H3/b17-2+/t18-,27-/m0/s1 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol 448.23 44566377 CHEMBL523176 BXGC0046399 n.a C22H23NO WASZRCKUCAJVNG-UHFFFAOYSA-N CC(=C)C1CC2(CC1c1c(O2)c(C)cc2c1[nH]c1c2cccc1)C InChI=1S/C22H23NO/c1-12(2)16-10-22(4)11-17(16)19-20-15(9-13(3)21(19)24-22)14-7-5-6-8-18(14)23-20/h5-9,16-17,23H,1,10-11H2,2-4H3 317.18 44583761 CHEMBL523254 BXGC0046400 Arctolide C17H20O6 XRCCPOSHMKZPFI-IHFPKREYSA-N CC(=O)O[C@H]1C[C@@H]2[C@@](C1=C)(O)C[C@H]1[C@H](C[C@]32CO3)OC(=O)C1=C InChI=1S/C17H20O6/c1-8-11-5-17(20)9(2)12(22-10(3)18)4-14(17)16(7-21-16)6-13(11)23-15(8)19/h11-14,20H,1-2,4-7H2,3H3/t11-,12+,13+,14+,16-,17-/m1/s1 320.13 442144 CHEMBL523620 BXGC0046401 3-[3,4-Dimethoxy-5-(3-Methylbut-2-Enyl)Phenyl]-5,7-Dimethoxychromen-4-One C24H26O6 PCWHSSLCNUSQJY-UHFFFAOYSA-N COc1cc(OC)c2c(c1)occ(c2=O)c1cc(CC=C(C)C)c(c(c1)OC)OC InChI=1S/C24H26O6/c1-14(2)7-8-15-9-16(10-21(28-5)24(15)29-6)18-13-30-20-12-17(26-3)11-19(27-4)22(20)23(18)25/h7,9-13H,8H2,1-6H3 3-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dimethoxychromen-4-one 410.17 11495231 CHEMBL523623 BXGC0046402 fremontin C20H18O6 XWUWFNSZQDCXCD-UHFFFAOYSA-N C=CC(c1cc(c(cc1O)O)c1coc2c(c1=O)c(O)cc(c2)O)(C)C InChI=1S/C20H18O6/c1-4-20(2,3)13-7-11(14(22)8-15(13)23)12-9-26-17-6-10(21)5-16(24)18(17)19(12)25/h4-9,21-24H,1H2,2-3H3 354.11 5487268 CHEMBL523643 BXGC0046403 4-(2,4,5-Trimethoxyphenyl)-5,6,8-trimethoxy-2,3-dihydronaphthalene-1(4H)-one C22H26O7 HDOLGKQZQAYPJH-UHFFFAOYSA-N COc1cc(OC)c(cc1C1CCC(=O)c2c1c(OC)c(OC)cc2OC)OC InChI=1S/C22H26O7/c1-24-15-10-17(26-3)16(25-2)9-13(15)12-7-8-14(23)21-18(27-4)11-19(28-5)22(29-6)20(12)21/h9-12H,7-8H2,1-6H3 402.17 11711100 CHEMBL523790 BXGC0046404 3-Methyloximo-Olean-12-En-29-Oic Acid C31H49NO3 SAJCKHUHILYREB-VMJQRFLMSA-N CO/N=C\1/CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C InChI=1S/C31H49NO3/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)32-35-8)10-9-20-21-19-28(4,25(33)34)16-15-27(21,3)17-18-30(20,31)6/h9,21-23H,10-19H2,1-8H3,(H,33,34)/b32-24-/t21-,22-,23+,27+,28+,29-,30+,31+/m0/s1 (2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-methoxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 483.37 44566379 50250361 CHEMBL524160 BXGC0046405 3Beta-O-[Beta-D-Glucopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl] Olean-12-En-28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->3)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl] Ester C71H116O36 YMGXXFGYKZICEJ-MVDHHOEZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)(C)C)[C@@H]([C@H InChI=1S/C71H116O36/c1-26-38(77)42(81)47(86)60(96-26)104-55-32(22-74)100-63(51(90)46(55)85)106-57-41(80)31(21-73)97-58(53(57)92)95-25-34-40(79)44(83)49(88)64(101-34)107-65(93)71-17-15-66(2,3)19-28(71)27-9-10-36-68(6)13-12-37(67(4,5)35(68)11-14-70(36,8)69( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS, 1544.72 44585666 CHEMBL524337 BXGC0046406 oleanderic acid C30H50O4 WJCIWKNYROGCFD-XOVAVQBPSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@](C)(O)CC1)C(=O)O)C)C InChI=1S/C30H50O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29-,30-/m1/s1 474.37 44583857 CHEMBL524527 BXGC0046407 Symplocososide H C64H100O24 IGZKUEHSCWAURC-TVCTUJPYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(/CCC=C(C)C)\C)CO)O)C)C) InChI=1S/C64H100O24/c1-14-31(5)55(79)88-53-52(84-40(69)24-30(4)17-15-16-29(2)3)59(7,8)25-34-33-18-19-38-61(11)22-21-39(60(9,10)37(61)20-23-62(38,12)63(33,13)50(75)51(76)64(34,53)28-67)83-58-49(87-57-45(74)43(72)41(70)35(26-65)81-57)47(80-32(6)68)46(48(86- (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropice 1252.66 44566491 CHEMBL524699 BXGC0046408 Cedr-8-ene C15H24 IRAQOCYXUMOFCW-UQJCBBSYSA-N CC1=CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12?,13+,15?/m1/s1 204.19 10099 BXGC0046409 Draconin A C44H64O17 MBDYQOIVJMSYGC-KOSUSYEFSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O)C)C1)C InChI=1S/C44H64O17/c1-18-16-54-44(39(52)33(18)50)19(2)32-30(61-44)15-28-26-10-9-24-13-25(48)14-31(43(24,8)27(26)11-12-42(28,32)7)59-40-36(34(51)29(49)17-53-40)60-41-38(58-23(6)47)37(57-22(5)46)35(20(3)55-41)56-21(4)45/h9,19-20,25-41,48-52H,1,10-17H2,2-8H3 864.41 10854922 CHEMBL525243 BXGC0046410 Sid134751 C26H26O6 FWIXOUMETCCFPO-SOFGYWHQSA-N COc1cc2oc3c4ccc(cc4OC(c3c(=O)c2c(c1/C=C/C(C)C)O)C=C(C)C)O InChI=1S/C26H26O6/c1-13(2)6-8-16-18(30-5)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(27)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+ 3,8-dihydroxy-10-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one 434.17 5458462 CHEMBL525350 BXGC0046411 n.a C33H38O9 ULVXABAIWWZKTL-FAGROPTLSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)c1ccccc1)OC2(C)C InChI=1S/C33H38O9/c1-19-17-18-24(40-29(36)22-13-9-7-10-14-22)32(6)28(41-30(37)23-15-11-8-12-16-23)26(38-20(2)34)25-27(39-21(3)35)33(19,32)42-31(25,4)5/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24+,25-,26-,27-,28-,32+,33-/m1/s1 578.25 44561296 CHEMBL525942 BXGC0046412 tianmushanol C39H42O14 VAOZXVGMCZGLOH-TXEKJYTNSA-N O=C1CCC(=O)OC/C=C(\C)/C(=O)OC[C@]2([C@@H]3CC4=C(CO1)C(=O)O[C@]14C4=C5[C@@](C[C@H]1[C@@]3(C)[C@H]1[C@@H]2C1)(O)[C@@H]1[C@H]([C@@]5([C@H]([C@]2(C4=C(C)C(=O)O2)O)O)C)C1)O InChI=1S/C39H42O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7+/t19-,20-,21+ 734.26 24878683 50261370 CHEMBL526123 BXGC0046413 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-NXOAAHMSSA-N O[C@@H]([C@H]1N(C)C(=O)[C@H]([C@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17-/m0/s1 297.14 10171735 CHEMBL526317 BXGC0046414 Sid506296 C23H25NO2 SMFCNLXOVHSDML-UHFFFAOYSA-N CC(=C)C(CCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2c1cccc2)O InChI=1S/C23H25NO2/c1-14(2)20(25)10-12-23(4)11-9-17-21-18(13-15(3)22(17)26-23)16-7-5-6-8-19(16)24-21/h5-9,11,13,20,24-25H,1,10,12H2,2-4H3 5-(3,5-dimethyl-11H-pyrano[3,2-a]carbazol-3-yl)-2-methylpent-1-en-3-ol 347.19 375155 CHEMBL526665 BXGC0046415 mayteine C43H49NO18 PPRQMPUDIUVHQX-PDVUZMAKSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3 867.29 3086511 CHEMBL526919 BXGC0046416 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-Dglucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}-Echinocystic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(2-O-Cinnamoyl)-Beta-D-Xylopyra C86H129NO41 NXOJPRIMQZRNEZ-VHBDHRCWSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H] InChI=1S/C86H129NO41/c1-36(90)87-53-58(102)66(125-75-61(105)59(103)56(100)45(27-88)118-75)47(33-116-72-62(106)64(43(94)30-112-72)123-73-60(104)54(98)41(92)28-113-73)120-71(53)121-51-20-21-82(7)48(81(51,5)6)19-22-83(8)49(82)17-16-39-40-25-80(3,4)23-24-86(4 [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (4aR,5R,6aR,6aS, 1831.8 44566572 CHEMBL527074 BXGC0046417 2-(Methyldithio)pyrimidine C5H6N2S2 NZAUEHNRHSVOMQ-UHFFFAOYSA-N CSSc1ncccn1 InChI=1S/C5H6N2S2/c1-8-9-5-6-3-2-4-7-5/h2-4H,1H3 158 12278995 CHEMBL538438 BXGC0046418 n.a C41H46N2O9 PYNSPWWZFXUPIX-YRJGORBASA-N C/C=C(/C(=O)O[C@@H]1C(=C[C@@H]2C(=O)[C@@]3([C@@]1(O)[C@@H](OC(=O)C)C(=C3)C)[C@H](C)C[C@@H]1[C@H]2C1(C)C)COC(=O)c1ccccc1N=C(c1ccccc1N)O)\C InChI=1S/C41H46N2O9/c1-8-21(2)37(47)52-35-25(20-50-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42)18-28-32-29(39(32,6)7)17-23(4)40(33(28)45)19-22(3)34(41(35,40)49)51-24(5)44/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8+/t 710.32 44139538 CHEMBL538686 BXGC0046419 7-Methoxygambogellic acid C39H46O9 ADCLULBCVNNGML-ZLLHNYIWSA-N CO[C@@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c(CC=C(C)C)c1c(c4O)C2CC(O1)(C)CCC2C(=C)C InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)/b21-12-/t22?,24?,26-, 658.31 25208761 CHEMBL539963 BXGC0046420 2-(Methyldithio)quinoline C10H9NS2 BTANNIWKLGZHEH-UHFFFAOYSA-N CSSc1ccc2c(n1)cccc2 InChI=1S/C10H9NS2/c1-12-13-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3 207.02 45270487 CHEMBL540213 BXGC0046421 n.a C22H28NO4.ClH SYQVXGIYVGZHHS-UYUZYXPGSA-M COc1cc2CC[N+]3([C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC)C.[Cl-] InChI=1S/C22H28NO4.ClH/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23;/h6-7,11-12,18H,8-10,13H2,1-5H3;1H/q+1;/p-1/t18-,23?;/m0./s1 370.2 45266486 CHEMBL540661 BXGC0046422 Oxygambogic Acid C39H46O9 DXSGQRROBDYCSJ-YVMJPLCQSA-N CC(=CCc1c2OC(C)(CC/C=C/C(O)(C)C)C=Cc2c(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(C/C=C(\C(=O)O)/C)C4=O)(C)C)C2=O)O)C InChI=1S/C39H46O9/c1-21(2)11-12-25-31-24(14-17-37(8,46-31)16-10-9-15-35(4,5)45)29(40)28-30(41)26-19-23-20-27-36(6,7)48-38(33(23)42,18-13-22(3)34(43)44)39(26,27)47-32(25)28/h9,11,13-15,17,19,23,27,40,45H,10,12,16,18,20H2,1-8H3,(H,43,44)/b15-9+,22-13-/t23-, 658.31 45267154 CHEMBL540663 BXGC0046423 Kajyoli C19H23NO3.ClH UWPGKSRZKKLEFW-UHFFFAOYSA-N COc1ccc2c(c1[O-])C(Cc1ccc(cc1)O)[N+](CC2)(C)C.Cl InChI=1S/C19H23NO3.ClH/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13;/h4-9,16H,10-12H2,1-3H3,(H-,21,22);1H 313.17 157128 CHEMBL540908 BXGC0046424 7-Methoxyepigambogic acid C39H46O9 VFBTVWAAPNXXAP-MPHWQDBDSA-N CO[C@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c(CC=C(C)C)c1c(c4O)C=C[C@](O1)(C)CCC=C(C)C InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)/b23-14-/t27-,36-,37+,38- 658.31 45270567 CHEMBL540977 BXGC0046425 7-Methoxyisomorellinol C34H40O8 FJWBQUVKMGEVOU-DHVIFQJVSA-N OC/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(C(=O)C4=C[C@@](C1=O)(OC)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C34H40O8/c1-18(2)9-10-21-27-20(12-13-30(4,5)40-27)25(36)24-26(37)22-15-32(39-8)16-23-31(6,7)42-33(29(32)38,14-11-19(3)17-35)34(22,23)41-28(21)24/h9,11-13,15,23,35-36H,10,14,16-17H2,1-8H3/b19-11-/t23-,32+,33-,34+/m0/s1 576.27 45269745 CHEMBL541450 BXGC0046426 Kanshone G C15H24O2 ZJIVEFDADFTLMI-ULWTYWRYSA-N O[C@@H]1C[C@@H](C)[C@]2(C(=C1)[C@@H](O)C[C@@H]1[C@H]2C1(C)C)C InChI=1S/C15H24O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8-9,11-13,16-17H,5,7H2,1-4H3/t8-,9-,11-,12+,13+,15+/m1/s1 (1aR,3S,5R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-3,5-diol 236.18 102463571 BXGC0046427 Gambospiroene C38H48O6 BASBNFFOTUXIJJ-LFVJCYFKSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1OC13C(C2=O)C=CCC1C(OC13CC=C(C(=O)C1)C)(C)C)O)C InChI=1S/C38H48O6/c1-22(2)11-9-12-24(5)16-18-26-32(40)27(17-15-23(3)4)35-31(33(26)41)34(42)28-13-10-14-30-36(7,8)44-37(38(28,30)43-35)20-19-25(6)29(39)21-37/h10-11,13,15-16,19,28,30,40-41H,9,12,14,17-18,20-21H2,1-8H3/b24-16+ 600.35 45268894 CHEMBL541964 BXGC0046428 jaborosalactone O C28H40O6 XDTKHPAZGJTPJH-FNMGNDPVSA-N OC[C@@]12C(=O)CCC[C@@]32O[C@@H]3C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(O)[C@@H]([C@H]1CC(=C(C(=O)O1)C)C)C)C InChI=1S/C28H40O6/c1-15-12-21(33-24(31)16(15)2)17(3)27(32)11-8-19-18-13-23-28(34-23)9-5-6-22(30)26(28,14-29)20(18)7-10-25(19,27)4/h17-21,23,29,32H,5-14H2,1-4H3/t17-,18+,19+,20+,21-,23-,25+,26+,27+,28-/m1/s1 472.28 44566998 CHEMBL541994 BXGC0046429 Lespeflorin G6 C22H24O4 AUTKSCVETOWBRA-RXVVDRJESA-N COc1c(C)cc2c(c1CC=C(C)C)O[C@@H]1[C@H]2COc2c1ccc(c2)O InChI=1S/C22H24O4/c1-12(2)5-7-16-20(24-4)13(3)9-17-18-11-25-19-10-14(23)6-8-15(19)21(18)26-22(16)17/h5-6,8-10,18,21,23H,7,11H2,1-4H3/t18-,21-/m0/s1 (6aR,11aR)-9-methoxy-8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol 352.17 45270490 CHEMBL550223 BXGC0046430 Excisanin K C20H30O4 IOLAXGYDTVZNNV-UGKKBRBKSA-N OC[C@@]1(C)CC[C@@H]([C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)C)O InChI=1S/C20H30O4/c1-11-12-4-5-14-19(3)13(18(2,10-21)8-7-15(19)22)6-9-20(14,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13+,14-,15-,17+,18+,19+,20+/m0/s1 334.21 45270538 CHEMBL550435 BXGC0046431 sophoronol C21H20O7 SYJLLCMGTNPNAB-UHFFFAOYSA-N COc1c2C=CC(Oc2ccc1C1(O)COc2c(C1=O)c(O)cc(c2)O)(C)C InChI=1S/C21H20O7/c1-20(2)7-6-12-15(28-20)5-4-13(18(12)26-3)21(25)10-27-16-9-11(22)8-14(23)17(16)19(21)24/h4-9,22-23,25H,10H2,1-3H3 384.12 15138471 CHEMBL550446 BXGC0046432 (+/-)-4-Acetoxycannabichromene C23H32O4 ZIPSGGAAGYQIFR-UHFFFAOYSA-N CCCCCc1cc(O)c2c(c1OC(=O)C)OC(C=C2)(C)CCC=C(C)C InChI=1S/C23H32O4/c1-6-7-8-11-18-15-20(25)19-12-14-23(5,13-9-10-16(2)3)27-22(19)21(18)26-17(4)24/h10,12,14-15,25H,6-9,11,13H2,1-5H3 [5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-8-yl] acetate 372.23 44139609 CHEMBL550550 BXGC0046433 rel-15,16-Epoxy-7-oxopimar-8,14-ene C20H30O2 AZVDGFALOQJRGB-BNERGVSPSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2([C@@H]2C1=C[C@](C)(CC2)C1CO1)C InChI=1S/C20H30O2/c1-18(2)7-5-8-20(4)14-6-9-19(3,17-12-22-17)11-13(14)15(21)10-16(18)20/h11,14,16-17H,5-10,12H2,1-4H3/t14-,16-,17?,19-,20+/m0/s1 302.22 44179876 CHEMBL551467 BXGC0046434 n.a C21H20O6 KHRIMNSVBOMHSN-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)CC(C(=C)C)O InChI=1S/C21H20O6/c1-11(2)16(22)8-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)12-4-6-13(26-3)7-5-12/h4-7,9-10,16,22-24H,1,8H2,2-3H3 368.13 25209718 CHEMBL551502 BXGC0046435 rutin decaacetate C47H50O26 SYDKOLLYPJCLPT-HXSSPYSRSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18, 1030.26 13034804 CHEMBL55153 BXGC0046436 17-Methoxydihydropseurata C C23H36O7 VGLJFHNDCOXSLD-XXKYNMLDSA-N COC[C@H]1[C@@H]2C(=O)C[C@@H]3[C@]([C@@H]1O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)OC(=O)C InChI=1S/C23H36O7/c1-11(24)30-17-6-7-22(4)14(21(17,2)3)9-16(26)23-15(22)8-13(25)18(20(23)28)12(10-29-5)19(23)27/h12,14-20,26-28H,6-10H2,1-5H3/t12-,14+,15-,16+,17-,18+,19+,20+,22+,23-/m0/s1 424.25 45269923 CHEMBL552194 BXGC0046437 Methyl 8,8a-dihydromorellate C34H40O8 JTEQWNATEJGXHW-VCNFGNKZSA-N COC(=O)/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c5OC(C)(C)C=Cc5c(c2C(=O)C4C[C@@H](C1=O)C3)O)(C)C)/C InChI=1S/C34H40O8/c1-17(2)9-10-21-27-20(12-13-31(4,5)40-27)25(35)24-26(36)22-15-19-16-23-32(6,7)42-33(29(19)37,34(22,23)41-28(21)24)14-11-18(3)30(38)39-8/h9,11-13,19,22-23,35H,10,14-16H2,1-8H3/b18-11-/t19-,22?,23+,33+,34-/m1/s1 576.27 45268013 CHEMBL552883 BXGC0046438 n.a C33H38O9 GITYGECAVAWXHS-FZGWIHBJSA-N CC(=CCc1c2O[C@]34C(C(=O)c2c(c2c1OC(C)(C)C=C2)O)[C@@H](O)[C@@H]1C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C1=O)(C)C)C InChI=1S/C33H38O9/c1-15(2)8-9-18-26-17(11-12-30(4,5)40-26)23(34)21-25(36)22-24(35)19-14-20-31(6,7)42-32(28(19)37,13-10-16(3)29(38)39)33(20,22)41-27(18)21/h8,10-12,19-20,22,24,34-35H,9,13-14H2,1-7H3,(H,38,39)/b16-10-/t19-,20-,22?,24-,32-,33-/m0/s1 578.25 45272279 CHEMBL553112 BXGC0046439 n.a C49H78O18 AXBJYHWXSQPRFA-RLWQWHIDSA-N CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(O)C[C@@H](OC2=O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C49H78O18/c1-22(2)18-25-19-49(59,44(58)63-25)27-12-16-47(8)26(27)10-11-31-46(7)15-14-32(45(5,6)30(46)13-17-48(31,47)9)65-43-40(67-42-38(57)36(55)33(52)23(3)62-42)39(35(54)29(64-43)21-60-24(4)50)66-41-37(56)34(53)28(51)20-61-41/h18,23,25-43,51-57, 954.52 BXGC0046440 n.a C41H46N2O9 VKTQBPNQGVOSBA-YRJGORBASA-N C/C=C(/C(=O)OCC1=C[C@@H]2C(=O)[C@@]3([C@@]([C@@H]1OC(=O)c1ccccc1N=C(c1ccccc1N)O)(O)[C@@H](OC(=O)C)C(=C3)C)[C@@H](C[C@@H]1[C@H]2C1(C)C)C)\C InChI=1S/C41H46N2O9/c1-8-21(2)37(47)50-20-25-18-28-32-29(39(32,6)7)17-23(4)40(33(28)45)19-22(3)34(51-24(5)44)41(40,49)35(25)52-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8+/t 710.32 44139537 CHEMBL553486 BXGC0046441 n.a C41H46N2O9 RNNCPICVBSLUNY-YRJGORBASA-N C/C=C(/C(=O)O[C@@H]1C(=C[C@@H]2C(=O)[C@@]3([C@@]1(O)[C@@H](OC(=O)c1ccccc1N=C(c1ccccc1N)O)C(=C3)C)[C@H](C)C[C@@H]1[C@H]2C1(C)C)COC(=O)C)\C InChI=1S/C41H46N2O9/c1-8-21(2)37(47)52-35-25(20-50-24(5)44)18-28-32-29(39(32,6)7)17-23(4)40(33(28)45)19-22(3)34(41(35,40)49)51-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8+/t 710.32 44139415 CHEMBL553618 BXGC0046442 n.a C41H46N2O9 YCXYHLWDDVNMPL-YRJGORBASA-N C/C=C(/C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](OC(=O)c1ccccc1N=C(c1ccccc1N)O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)C)C)\C InChI=1S/C41H46N2O9/c1-8-21(2)37(47)51-34-22(3)19-40-23(4)17-29-32(39(29,6)7)28(33(40)45)18-25(20-50-24(5)44)35(41(34,40)49)52-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8+/t 710.32 44139663 CHEMBL553620 BXGC0046443 n.a C38H46O9 LJUARHDVFLLQMF-KELXBUOKSA-N CC(=CCc1c2O[C@]34C(C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)C(O)[C@@H]1C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C1=O)(C)C)C InChI=1S/C38H46O9/c1-19(2)10-9-15-36(8)16-14-22-28(39)26-30(41)27-29(40)24-18-25-35(6,7)47-37(33(24)42,17-13-21(5)34(43)44)38(25,27)46-32(26)23(31(22)45-36)12-11-20(3)4/h10-11,13-14,16,24-25,27,29,39-40H,9,12,15,17-18H2,1-8H3,(H,43,44)/b21-13-/t24-,25-,27 646.31 45272281 CHEMBL554099 BXGC0046444 JATAMANVALTRATE C C29H44O13 JDPPHKXCSVHYOR-XCUDLWSTSA-N CC(=O)OC[C@@]1(O)[C@@H](OC(=O)C)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O InChI=1S/C29H44O13/c1-15(2)9-22(32)41-24(17(5)6)26(34)37-12-20-13-38-27(42-23(33)10-16(3)4)25-28(20,35)11-21(40-19(8)31)29(25,36)14-39-18(7)30/h13,15-17,21,24-25,27,35-36H,9-12,14H2,1-8H3/t21-,24?,25-,27-,28-,29+/m0/s1 600.28 42640468 CHEMBL554358 BXGC0046445 n.a C38H42N2O9 IGUIWIBWQPMETF-OXHJOSHZSA-N CC(=O)O[C@@H]1C(=C[C@@H]2C(=O)[C@@]3([C@@]1(O)[C@@H](OC(=O)c1ccccc1N=C(c1ccccc1N)O)C(=C3)C)[C@H](C)C[C@@H]1[C@H]2C1(C)C)COC(=O)C InChI=1S/C38H42N2O9/c1-19-17-37-20(2)15-27-30(36(27,5)6)26(31(37)43)16-23(18-47-21(3)41)33(48-22(4)42)38(37,46)32(19)49-35(45)25-12-8-10-14-29(25)40-34(44)24-11-7-9-13-28(24)39/h7-14,16-17,20,26-27,30,32-33,46H,15,18,39H2,1-6H3,(H,40,44)/t20-,26+,27-,30+, 670.29 44139665 CHEMBL554401 BXGC0046446 2-(Methyldithio)thiophene C5H6S3 WRASPQWAKZMYQU-UHFFFAOYSA-N CSSc1cccs1 InChI=1S/C5H6S3/c1-6-8-5-3-2-4-7-5/h2-4H,1H3 161.96 45272211 CHEMBL554538 BXGC0046447 Gambogefic Acid C38H44O8 FJRORJDZZLUAPP-BUJCIKCXSA-N CC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1OC(C)(C)C1C2C=C(CC1)C)O)(C)C)C InChI=1S/C38H44O8/c1-18(2)9-11-22-31-27(23-15-19(3)10-12-24(23)35(5,6)44-31)30(40)28-29(39)25-16-21-17-26-36(7,8)46-37(33(21)41,14-13-20(4)34(42)43)38(25,26)45-32(22)28/h9,13,15-16,21,23-24,26,40H,10-12,14,17H2,1-8H3,(H,42,43)/b20-13-/t21-,23?,24?,26+,37+ 628.3 25208438 CHEMBL554811 BXGC0046448 n.a C36H40N2O8 RPMPOPQPGAUZTN-YNXRVEAYSA-N CC(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)c1ccccc1N=C(c1ccccc1N)O)C InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(29(40)36(35,44)31(18)46-20(3)39)17-45-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24+,25-,28+,29-,31 628.28 45267520 CHEMBL554979 BXGC0046449 Ivhd-Valtrate C27H40O11 QPMVBTMUWDUUTJ-KZYULCMASA-N CC(CC(=O)O[C@@H]1OC=C([C@@]2([C@H]1[C@@]1(CO1)[C@H](C2)OC(=O)C)O)COC(=O)C(C(C)C)OC(=O)CC(C)C)C InChI=1S/C27H40O11/c1-14(2)8-20(29)37-22(16(5)6)24(31)33-11-18-12-34-25(38-21(30)9-15(3)4)23-26(18,32)10-19(36-17(7)28)27(23)13-35-27/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27+/m0/s1 [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate 540.26 45273108 CHEMBL556679 BXGC0046450 7-Methoxygambogic acid C39H46O9 VFBTVWAAPNXXAP-NVRXUDDSSA-N CO[C@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c(CC=C(C)C)c1c(c4O)C=C[C@@](O1)(C)CCC=C(C)C InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)/b23-14-/t27-,36+,37+,38- 658.31 45268014 CHEMBL556736 BXGC0046451 Valeriotetrate A C37H58O15 MEOWJLHAENRYDE-LDWOCZHXSA-N CC(CC(=O)OC(C(=O)OCC1=CO[C@H]([C@H]2[C@]1(O)C[C@@H]([C@]2(O)COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)C)OC(=O)CC(C)C)C(C)C)C InChI=1S/C37H58O15/c1-19(2)12-27(39)50-30(22(7)8)33(42)46-16-25-17-47-35(52-29(41)14-21(5)6)32-36(25,44)15-26(49-24(11)38)37(32,45)18-48-34(43)31(23(9)10)51-28(40)13-20(3)4/h17,19-23,26,30-32,35,44-45H,12-16,18H2,1-11H3/t26-,30?,31?,32-,35-,36-,37+/m0/s1 [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate 742.38 45271351 CHEMBL556744 BXGC0046452 5,4'-Dihydroxy-6-(3''-Methylbut-2''-Enyl)-2'''-(4'''-Hydroxy-4'''-Methylethyl)-3'''-Methoxydihydrofurano-[4''',5''';7,8]Isoflavone C26H28O7 DTTYOIOSVDOSOG-JWQCQUIFSA-N CO[C@@H]1c2c(O[C@H]1C(O)(C)C)c(CC=C(C)C)c(c1c2occ(c1=O)c1ccc(cc1)O)O InChI=1S/C26H28O7/c1-13(2)6-11-16-20(28)18-21(29)17(14-7-9-15(27)10-8-14)12-32-23(18)19-22(16)33-25(24(19)31-5)26(3,4)30/h6-10,12,24-25,27-28,30H,11H2,1-5H3/t24-,25-/m1/s1 (8R,9R)-5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-9-methoxy-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one 452.18 25195224 CHEMBL557289 BXGC0046453 BUTYRAXANTHONE D C24H28O7 VQIHPPHJAYRDMW-NTUHNPAUSA-N COc1c(O)cc2c(c1C/C=C(/CCCC(O)(C)C)\C)c(=O)c1c(o2)cc(cc1O)O InChI=1S/C24H28O7/c1-13(6-5-9-24(2,3)29)7-8-15-20-19(12-17(27)23(15)30-4)31-18-11-14(25)10-16(26)21(18)22(20)28/h7,10-12,25-27,29H,5-6,8-9H2,1-4H3/b13-7+ 428.18 25073519 CHEMBL557485 BXGC0046454 (+/-)-3''-Hydroxy-Delta(4'',5'')-Cannabichromene C21H30O3 IDJFUDPWCZNLTI-UHFFFAOYSA-N CCCCCc1cc2OC(C)(CCC(C(=C)C)O)C=Cc2c(c1)O InChI=1S/C21H30O3/c1-5-6-7-8-16-13-19(23)17-9-11-21(4,24-20(17)14-16)12-10-18(22)15(2)3/h9,11,13-14,18,22-23H,2,5-8,10,12H2,1,3-4H3 2-(3-hydroxy-4-methylpent-4-enyl)-2-methyl-7-pentylchromen-5-ol 330.22 44139613 CHEMBL558682 BXGC0046455 3-O-Geranylforbesione C37H46O6 BIMUUWRNJBALEP-AWNOVZCOSA-N CC(=CCc1c(O/C=C(/CCC=C(C)C)\C)cc(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C37H46O6/c1-21(2)11-10-12-24(7)20-41-29-19-28(38)31-32(39)27-17-25-18-30-35(8,9)43-36(34(25)40,16-15-23(5)6)37(27,30)42-33(31)26(29)14-13-22(3)4/h11,13,15,17,19-20,25,30,38H,10,12,14,16,18H2,1-9H3/b24-20+/t25-,30+,36+,37-/m1/s1 586.33 45268895 CHEMBL558747 BXGC0046456 n.a C41H46N2O9 VSMAWIKGSRDJKQ-YRJGORBASA-N C/C=C(/C(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1OC(=O)C)(O)[C@@H](OC(=O)c1ccccc1N=C(c1ccccc1N)O)C(=C3)C)C2=O)C)\C InChI=1S/C41H46N2O9/c1-8-21(2)37(47)50-20-25-18-28-32-29(39(32,6)7)17-23(4)40(33(28)45)19-22(3)34(41(40,49)35(25)51-24(5)44)52-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8+/t 710.32 44139414 CHEMBL558844 BXGC0046457 n.a C41H46N2O9 NBOCIKVXKNUVEG-YRJGORBASA-N C/C=C(/C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](OC(=O)C)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)c1ccccc1N=C(c1ccccc1N)O)C)\C InChI=1S/C41H46N2O9/c1-8-21(2)37(47)52-34-22(3)19-40-23(4)17-29-32(39(29,6)7)28(33(40)45)18-25(35(41(34,40)49)51-24(5)44)20-50-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8+/t 710.32 44139539 CHEMBL558911 BXGC0046458 (3R,6R)-3,7-Dimethyl-6,7-epoxy-1-octene-3-ol C10H18O2 SATQWIIUJKWZNO-SCZZXKLOSA-N C=C[C@@](CC[C@H]1OC1(C)C)(O)C InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1 (3R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-1-en-3-ol 170.13 92222182 BXGC0046459 Chushizin G C19H22O5 HPAZDJQKSZTHER-HFIAIYGTSA-N COC([C@H]1CO[C@H]([C@@H]1CO)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C19H22O5/c1-23-18(12-2-6-14(21)7-3-12)17-11-24-19(16(17)10-20)13-4-8-15(22)9-5-13/h2-9,16-22H,10-11H2,1H3/t16-,17+,18?,19+/m1/s1 330.15 42639502 CHEMBL559774 BXGC0046460 Isoscoparin D C20H28O6 JLPIBPUFZAMVBA-SBUCAMQKSA-N O=C1[C@H](O)[C@@H]2[C@H]([C@]3([C@@H]1[C@]1(C)CCCC([C@H]1C[C@H]3O)(C)C)C(=O)[C@@]12OC1)O InChI=1S/C20H28O6/c1-17(2)5-4-6-18(3)9(17)7-10(21)20-14(18)13(23)12(22)11(15(20)24)19(8-26-19)16(20)25/h9-12,14-15,21-22,24H,4-8H2,1-3H3/t9-,10-,11-,12-,14+,15-,18-,19-,20+/m1/s1 364.19 25208913 CHEMBL562598 BXGC0046461 n.a C23H34O7 YLMIQQFZQZRZAT-BGBOOOQISA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C(=O)[C@@H]([C@@H]([C@H]1O)[C@H](C3=O)CCC(=O)C)O)C InChI=1S/C23H34O7/c1-11(25)5-6-12-15-16(27)17(28)18-22(3)8-4-7-21(2,10-24)13(22)9-14(26)23(18,19(12)29)20(15)30/h12-16,18,20,24,26-27,30H,4-10H2,1-3H3/t12-,13-,14-,15+,16-,18+,20-,21-,22-,23-/m1/s1 422.23 45273127 CHEMBL562783 BXGC0046462 4-O-Rhamnosyl-7S,8R-7',8'-Erythro-Sismbrifolin C26H34O12 NQHFIYPUIVKCLI-KNJWWJHHSA-N OC[C@@H]([C@@H](c1cc2[C@H](CO)[C@H](Oc2c(c1)OC)c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C26H34O12/c1-11-20(30)22(32)23(33)26(36-11)37-17-5-4-12(7-18(17)34-2)24-15(9-27)14-6-13(21(31)16(29)10-28)8-19(35-3)25(14)38-24/h4-8,11,15-16,20-24,26-33H,9-10H2,1-3H3/t11-,15-,16-,20-,21+,22+,23+,24+,26-/m0/s1 (2S,3R,4R,5R,6S)-2-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(1R,2S)-1,2,3-trihydroxypropyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol 538.21 45272229 CHEMBL562877 BXGC0046463 n.a C38H48O9 QYRPARUSUFWOPG-HBWLMKOJSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@]13C(C2=O)C(O)[C@@H]2C[C@H]1C(O[C@@]3(C/C=C(\C(=O)O)/C)C2=O)(C)C)O)C InChI=1S/C38H48O9/c1-19(2)10-9-11-21(5)13-15-23-29(39)24(14-12-20(3)4)33-27(30(23)40)32(42)28-31(41)25-18-26-36(7,8)47-37(34(25)43,38(26,28)46-33)17-16-22(6)35(44)45/h10,12-13,16,25-26,28,31,39-41H,9,11,14-15,17-18H2,1-8H3,(H,44,45)/b21-13+,22-16-/t25-,26 648.33 45272280 CHEMBL563615 BXGC0046464 rel-15,16-Epoxy-7alpha-hydroxypimar-8,14-ene C20H32O2 MNAWTFGICGSIKM-YKYKTHHOSA-N O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2([C@@H]2C1=C[C@](C)(CC2)C1CO1)C InChI=1S/C20H32O2/c1-18(2)7-5-8-20(4)14-6-9-19(3,17-12-22-17)11-13(14)15(21)10-16(18)20/h11,14-17,21H,5-10,12H2,1-4H3/t14-,15+,16-,17?,19-,20+/m0/s1 304.24 44179875 CHEMBL563927 BXGC0046465 3Beta,6Beta,24-Trihydroxyolean-12-En-27-Oic Acid C30H48O5 IZTRDZUFWXLZDF-LGIAODJHSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-12-26(3)13-14-30(24(34)35)18(19(26)15-25)7-8-21-27(4)10-9-22(33)28(5,17-31)23(27)20(32)16-29(21,30)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26+,27+,28+,29+,30+/m0/s1 (4aR,6aR,6aR,6bR,8R,8aR,9R,10S,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid 488.35 45269903 CHEMBL564042 BXGC0046466 Jatamanvaltrate E C28H44O12 IXNNZGPEYDVEBJ-YEPWGQAWSA-N COC[C@@]1(O)[C@@H](OC(=O)C)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O InChI=1S/C28H44O12/c1-15(2)9-21(30)39-23(17(5)6)25(32)36-12-19-13-37-26(40-22(31)10-16(3)4)24-27(19,33)11-20(38-18(7)29)28(24,34)14-35-8/h13,15-17,20,23-24,26,33-34H,9-12,14H2,1-8H3/t20-,23?,24-,26-,27-,28+/m0/s1 [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate 572.28 42638122 CHEMBL564119 BXGC0046467 3beta,6beta,24-Trihydroxyurs-12-ene-27-oic acid C30H48O5 FXCKOZDDEQAWKG-ZSEBJGOOSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-17-9-11-26(3)13-14-30(25(34)35)19(23(26)18(17)2)7-8-21-27(4)12-10-22(33)28(5,16-31)24(27)20(32)15-29(21,30)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22+,23+,24-,26-,27-,28+,29-,30-/m1/s1 488.35 42637346 CHEMBL564873 BXGC0046468 Lespeflorin G2 C26H30O5 VFTCTZLSYLIKOO-CPJSRVTESA-N COc1c(O)cc2c(c1CC=C(C)C)O[C@@H]1[C@H]2COc2c1cc(CC=C(C)C)c(c2)O InChI=1S/C26H30O5/c1-14(2)6-8-16-10-19-23(12-21(16)27)30-13-20-18-11-22(28)26(29-5)17(9-7-15(3)4)24(18)31-25(19)20/h6-7,10-12,20,25,27-28H,8-9,13H2,1-5H3/t20-,25-/m0/s1 (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol 422.21 25243080 CHEMBL562031 BXGC0046469 1-(2-Hydroxy-4,6-Dimethoxyphenyl)-3-O-Tolylprop-2-En-1-One C18H18O4 WZTNDIFKUHRYGX-CMDGGOBGSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1C InChI=1S/C18H18O4/c1-12-6-4-5-7-13(12)8-9-15(19)18-16(20)10-14(21-2)11-17(18)22-3/h4-11,20H,1-3H3/b9-8+ (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2-methylphenyl)prop-2-en-1-one 298.12 44550262 CHEMBL570248 BXGC0046470 morellic acid C33H36O8 COVMVPHACFXMAX-FYBISLNESA-N CC(=CCc1c2O[C@@]34C(=C[C@H]5CC3C(O[C@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22?,32+,33-/m0/s1 560.24 16078251 CHEMBL3809573 BXGC0046471 Pongapinone-B C24H28O6 KBPWAJPFHMEGLH-LJQANCHMSA-N COc1cc(OC)c2c(c1CC=C(C)C)O[C@H](CC2=O)c1ccc(c(c1)OC)OC InChI=1S/C24H28O6/c1-14(2)7-9-16-20(27-4)13-22(29-6)23-17(25)12-19(30-24(16)23)15-8-10-18(26-3)21(11-15)28-5/h7-8,10-11,13,19H,9,12H2,1-6H3/t19-/m1/s1 412.19 45481772 CHEMBL572459 BXGC0046472 Guaicylglycerol C11H16O5 SKRUGJGVXQATKU-UHFFFAOYSA-N OCC(C(c1ccc(c(c1)OC)O)O)CO InChI=1S/C11H16O5/c1-16-10-4-7(2-3-9(10)14)11(15)8(5-12)6-13/h2-4,8,11-15H,5-6H2,1H3 228.1 45482328 CHEMBL573104 BXGC0046473 4,4'-[[(2S,3R,4R)-2-Butoxytetrahydrofuran-3,4-diyl]bismethylene]bis(2-methoxyphenol) C24H32O6 OMCHYMLRSCWZQB-GLDPYIMESA-N CCCCO[C@H]1OC[C@@H]([C@H]1Cc1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O InChI=1S/C24H32O6/c1-4-5-10-29-24-19(12-17-7-9-21(26)23(14-17)28-3)18(15-30-24)11-16-6-8-20(25)22(13-16)27-2/h6-9,13-14,18-19,24-26H,4-5,10-12,15H2,1-3H3/t18-,19+,24-/m0/s1 416.22 25156705 CHEMBL573411 BXGC0046474 Spicatanoic Acid C17H24O3 VJFQWFRGXBGQMI-ZPOPHIPLSA-N OC(=O)/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C17H24O3/c1-11-10-13(18)15-16(2,3)8-5-9-17(15,4)12(11)6-7-14(19)20/h6-7,10,12,15H,5,8-9H2,1-4H3,(H,19,20)/b7-6+/t12-,15-,17+/m0/s1 (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid 276.17 45482811 CHEMBL573722 BXGC0046475 Isodaphneticin C19H16O7 SPQBUENVXULSQS-RDJZCZTQSA-N OC[C@@H]1Oc2c(O[C@H]1c1ccc(c(c1)OC)O)ccc1c2oc(=O)cc1 InChI=1S/C19H16O7/c1-23-14-8-11(2-5-12(14)21)17-15(9-20)25-19-13(24-17)6-3-10-4-7-16(22)26-18(10)19/h2-8,15,17,20-21H,9H2,1H3/t15-,17-/m0/s1 (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 356.09 45482320 CHEMBL574038 BXGC0046476 Demethoxydaphneticin C19H16O8 NLDMAZMTDMVVQL-RHSMWYFYSA-N OC[C@H]1Oc2c(O[C@@H]1c1cc(O)c(c(c1)OC)O)ccc1c2oc(=O)cc1 InChI=1S/C19H16O8/c1-24-13-7-10(6-11(21)16(13)23)17-14(8-20)26-19-12(25-17)4-2-9-3-5-15(22)27-18(9)19/h2-7,14,17,20-21,23H,8H2,1H3/t14-,17-/m1/s1 372.08 45482325 CHEMBL574494 BXGC0046477 Ebenfuran VII C21H20O7 LFBBNFBRFZEDJG-UHFFFAOYSA-N O=Cc1c(oc2c1c(O)c(c(c2)OC)CC(C(=C)C)O)c1ccc(cc1O)O InChI=1S/C21H20O7/c1-10(2)15(24)7-13-17(27-3)8-18-19(20(13)26)14(9-22)21(28-18)12-5-4-11(23)6-16(12)25/h4-6,8-9,15,23-26H,1,7H2,2-3H3 384.12 25157570 CHEMBL574550 BXGC0046478 Vermeerin C15H20O4 GKYRUDQNQRLJRF-XGOSFXCESA-N O=C1OC[C@@]2([C@@H](C1)[C@H](C)C[C@H]1C(C2)C(=C)C(=O)O1)C InChI=1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10?,11+,12+,15-/m1/s1 (4aS,5R,6aS,10aS)-5,10a-dimethyl-9-methylidene-1,4,4a,5,6,6a,9a,10-octahydrofuro[3,4]cyclohepta[5,7-b]pyran-3,8-dione 264.14 10400578 CHEMBL1975417 BXGC0046479 Ebenfuran Viii C21H20O7 ONCAJIQSAVIIRM-UHFFFAOYSA-N O=Cc1c(oc2c1c(O)c(c(c2)O)CC(C(=C)C)O)c1ccc(cc1OC)O InChI=1S/C21H20O7/c1-10(2)15(24)7-13-16(25)8-18-19(20(13)26)14(9-22)21(28-18)12-5-4-11(23)6-17(12)27-3/h4-6,8-9,15,23-26H,1,7H2,2-3H3 4,6-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-(2-hydroxy-3-methylbut-3-enyl)-1-benzofuran-3-carbaldehyde 384.12 45481959 CHEMBL574555 BXGC0046480 n.a C25H26O12 YMHNZLAKKRLTCY-DCBGURTESA-N OC[C@@H]1Oc2c(O[C@H]1c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)ccc1c2oc(=O)cc1 InChI=1S/C25H26O12/c1-32-15-8-12(3-5-13(15)35-25-21(31)20(30)19(29)16(9-26)36-25)22-17(10-27)34-24-14(33-22)6-2-11-4-7-18(28)37-23(11)24/h2-8,16-17,19-22,25-27,29-31H,9-10H2,1H3/t16-,17+,19-,20+,21-,22+,25-/m1/s1 518.14 45482322 CHEMBL575607 BXGC0046481 n.a C26H34O11 HLMUYOCDACORAV-NAHKDHJCSA-N OC[C@@H]1[C@@H](CO[C@H]1c1ccc(c(c1)OC)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C26H34O11/c1-33-19-8-13(3-5-17(19)29)7-15-12-35-24(16(15)10-27)14-4-6-18(20(9-14)34-2)36-25-21(11-28)37-26(32)23(31)22(25)30/h3-6,8-9,15-16,21-32H,7,10-12H2,1-2H3/t15-,16-,21-,22-,23-,24+,25-,26-/m1/s1 522.21 45482324 CHEMBL577378 BXGC0046482 2,6-Dimethyl-1-oxo-4-indancarboxylic acid C12H12O3 ASNYCVAGBSOWNP-UHFFFAOYSA-N Cc1cc(C(=O)O)c2c(c1)C(=O)C(C2)C InChI=1S/C12H12O3/c1-6-3-9-8(5-7(2)11(9)13)10(4-6)12(14)15/h3-4,7H,5H2,1-2H3,(H,14,15) 204.08 25157276 CHEMBL577462 BXGC0046483 Floralginsenoside Td C53H90O25 OWFZFDMBILZALY-AVRKVKKXSA-N OC[C@H]1OC(OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)[C@@H](O)C[C@@]3([C@@H]4C[C@@H](O)[C@H]4[C@@]3(C)CC[C@@H]4[C@@](O[C@@H]3O[C@H](COC4OC[C@@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(CCC(C(=C)C)OO)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@ InChI=1S/C53H90O25/c1-21(2)26(78-69)10-14-53(8,77-48-43(68)39(64)36(61)29(75-48)19-71-45-40(65)33(58)25(57)18-70-45)22-9-13-51(6)32(22)23(55)15-30-50(5)12-11-31(49(3,4)44(50)24(56)16-52(30,51)7)76-47-42(67)38(63)35(60)28(74-47)20-72-46-41(66)37(62)34(59)2 1126.58 46224646 CHEMBL583330 BXGC0046484 Floralginsenoside Tc C53H90O25 OWFZFDMBILZALY-JKEQEFOKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)[C@@H](O)C[C@@]3([C@@H]4C[C@@H](O)[C@H]4[C@@]3(C)CC[C@@H]4[C@@](O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(CCC(C(=C)C)OO)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]( InChI=1S/C53H90O25/c1-21(2)26(78-69)10-14-53(8,77-48-43(68)39(64)36(61)29(75-48)19-71-45-40(65)33(58)25(57)18-70-45)22-9-13-51(6)32(22)23(55)15-30-50(5)12-11-31(49(3,4)44(50)24(56)16-52(30,51)7)76-47-42(67)38(63)35(60)28(74-47)20-72-46-41(66)37(62)34(59)2 1126.58 46224643 CHEMBL583822 BXGC0046485 Tubuloside A C38H50O21 JXRBUKCEZLRNOI-BRJAJVCCSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)OC[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H50O21/c1-16-28(46)31(49)30(48)25(55-16)14-53-35-34(59-27(45)8-5-18-3-6-20(41)22(43)11-18)26(15-54-37-33(51)32(50)29(47)24(13-39)57-37)58-38(36(35)56-17(2)40)52-10-9-19-4-7-21(42)23(44)12-19/h3-8,11-12,16,24-26,28-39,41-44,46-51H,9-10,13-15H2, [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 842.28 46228751 CHEMBL590289 BXGC0046486 Kankanose C28H40O18 KNOFCZGZWCPZEU-QTPUSYSKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)OC[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H40O18/c1-10-18(33)21(36)20(35)15(43-10)8-41-26-24(39)27(40)44-16(9-42-28-23(38)22(37)19(34)14(7-29)45-28)25(26)46-17(32)5-3-11-2-4-12(30)13(31)6-11/h2-6,10,14-16,18-31,33-40H,7-9H2,1H3/b5-3+/t10-,14+,15-,16+,18-,19+,20-,21+,22-,23+,24+,25+,26 664.22 46228757 CHEMBL590293 BXGC0046487 2'-Acetylacteoside C32H40O16 KJJKGAYHJMZKLA-DBDAIDROSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)OC[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C InChI=1S/C32H40O16/c1-15-26(40)28(42)27(41)24(45-15)14-44-30-29(48-25(39)8-5-17-3-6-19(35)21(37)11-17)23(13-33)47-32(31(30)46-16(2)34)43-10-9-18-4-7-20(36)22(38)12-18/h3-8,11-12,15,23-24,26-33,35-38,40-42H,9-10,13-14H2,1-2H3/b8-5+/t15-,23+,24-,26-,27-,28+ [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 680.23 46228750 CHEMBL590300 BXGC0046488 kankanoside H2 C38H50O20 YVEWOLFCBHXGFW-GBSNAEPKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C\c2ccc(cc2)O)OC[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H50O20/c1-17-28(45)31(48)30(47)25(54-17)15-52-35-34(58-27(44)10-6-19-3-7-21(41)8-4-19)26(16-53-37-33(50)32(49)29(46)24(14-39)56-37)57-38(36(35)55-18(2)40)51-12-11-20-5-9-22(42)23(43)13-20/h3-10,13,17,24-26,28-39,41-43,45-50H,11-12,14-16H2,1-2H 826.29 46228747 CHEMBL590308 BXGC0046489 Cistantubuloside B1 C36H48O19 LYUXGWUGUULZMY-VQBKRXHASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)OC[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O19/c1-16-26(42)29(45)28(44)23(52-16)14-50-34-32(48)36(49-11-10-18-4-8-20(39)21(40)12-18)54-24(15-51-35-31(47)30(46)27(43)22(13-37)53-35)33(34)55-25(41)9-5-17-2-6-19(38)7-3-17/h2-9,12,16,22-24,26-40,42-48H,10-11,13-15H2,1H3/b9-5+/t16-,22+,2 784.28 46228752 CHEMBL590344 BXGC0046490 Cistantubuloside A C36H48O19 RAGSKBDEAMAYRG-VQBKRXHASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)OC[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O19/c1-16-26(42)29(45)28(44)23(52-16)14-50-34-32(48)36(49-11-10-17-2-6-19(38)7-3-17)54-24(15-51-35-31(47)30(46)27(43)22(13-37)53-35)33(34)55-25(41)9-5-18-4-8-20(39)21(40)12-18/h2-9,12,16,22-24,26-40,42-48H,10-11,13-15H2,1H3/b9-5+/t16-,22+,2 784.28 46228754 CHEMBL590372 BXGC0046491 Syringalide A 3'-O-Rha C31H40O14 VCVDCGNCACPEQN-MXIJRSCASA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)OC[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C31H40O14/c1-16-25(36)27(38)26(37)23(43-16)15-42-30-28(39)31(41-12-11-17-3-7-19(33)8-4-17)44-22(14-32)29(30)45-24(35)10-6-18-5-9-20(34)21(13-18)40-2/h3-10,13,16,22-23,25-34,36-39H,11-12,14-15H2,1-2H3/b10-6+/t16-,22+,23-,25-,26-,27+,28+,29+,30+,31 636.24 46228755 CHEMBL590396 BXGC0046492 Kankanoside G C30H38O14 JMRQILWJRNGKKT-QLLFZWLSSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O14/c1-15-24(35)27(38)25(36)21(43-15)14-42-29-26(37)22(13-41-23(34)9-5-17-4-8-19(32)20(33)12-17)44-30(28(29)39)40-11-10-16-2-6-18(31)7-3-16/h2-9,12,15,21-22,24-33,35-39H,10-11,13-14H2,1H3/b9-5+/t15-,21-,22+,24-,25-,26+,27+,28+,29-,30+/m0/s1 [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 622.23 44205526 CHEMBL590410 BXGC0046493 KANKANOSIDE I C36H48O20 CZWLUSDMEFNFRT-HQVYTBQRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)OC[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O20/c1-15-26(43)29(46)28(45)23(53-15)13-51-34-32(49)36(50-9-8-17-3-6-19(39)21(41)11-17)55-24(14-52-35-31(48)30(47)27(44)22(12-37)54-35)33(34)56-25(42)7-4-16-2-5-18(38)20(40)10-16/h2-7,10-11,15,22-24,26-41,43-49H,8-9,12-14H2,1H3/b7-4+/t15-,2 800.27 46228748 CHEMBL590458 BXGC0046494 Campneoside I C31H40O16 OBZROZJRGRPYKZ-IUKXOIARSA-N OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)OC[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C31H40O16/c1-14-25(38)27(40)26(39)23(45-14)13-43-30-28(41)31(44-12-22(42-2)16-5-7-18(34)20(36)10-16)46-21(11-32)29(30)47-24(37)8-4-15-3-6-17(33)19(35)9-15/h3-10,14,21-23,25-36,38-41H,11-13H2,1-2H3/b8-4+/t14-,21+,22?,23-,25-,26-,27+,28+,29+,30+,31 668.23 46228759 CHEMBL590462 BXGC0046495 Wiedemanninoside C C37H50O20 VXIDKCBQSBYAOT-UZIHOKFYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)OC[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H50O20/c1-16-27(43)30(46)29(45)24(54-16)14-52-35-33(49)37(51-10-9-18-3-6-19(39)21(41)11-18)56-25(15-53-36-32(48)31(47)28(44)23(13-38)55-36)34(35)57-26(42)8-5-17-4-7-20(40)22(12-17)50-2/h3-8,11-12,16,23-25,27-41,43-49H,9-10,13-15H2,1-2H3/b8-5+/ 814.29 46228753 CHEMBL590470 BXGC0046496 (E)-3-[4-[alpha-(Hydroxymethyl)-4,beta-dihydroxy-3-methoxyphenethyloxy]-3-methoxyphenyl]acrylaldehyde C20H22O7 LWLOALZBDOVWAE-ONEGZZNKSA-N O=C/C=C/c1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O)CO InChI=1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/b4-3+ 374.14 46229016 CHEMBL590993 BXGC0046497 Jezonofol C28H18O8 GALBTJBRHHLUOS-VSGBNLITSA-N Oc1cc2O[C@@H](c3c2c(c1)c1[C@H](Oc2c1c3cc(c2)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C28H18O8/c29-13-7-15-24-22(10-13)36-28(12-2-4-18(32)20(34)6-12)26(24)16-8-14(30)9-21-23(16)25(15)27(35-21)11-1-3-17(31)19(33)5-11/h1-10,27-34H/t27-,28-/m1/s1 482.1 46226510 CHEMBL593138 BXGC0046498 jezonodione C28H22O8 CHMRNIGJIJLNNX-UIBOKMEBSA-N Oc1cc(O)cc(c1)[C@@H]1[C@@H](c2ccc(c(c2)O)O)[C@@H]2C(=O)[C@H]1C(=CC2=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C28H22O8/c29-17-8-16(9-18(30)12-17)25-24(14-4-6-20(32)22(34)10-14)27-23(35)11-15(26(25)28(27)36)3-1-13-2-5-19(31)21(33)7-13/h1-12,24-27,29-34H/b3-1+/t24-,25-,26+,27-/m1/s1 486.13 46226501 CHEMBL593355 BXGC0046499 3-O-Methyl isoamericanoic acid A C17H16O7 HMMMZZGULXPBRP-HZPDHXFCSA-N OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)C(=O)O InChI=1S/C17H16O7/c1-22-13-6-9(2-4-11(13)19)16-15(8-18)23-12-5-3-10(17(20)21)7-14(12)24-16/h2-7,15-16,18-19H,8H2,1H3,(H,20,21)/t15-,16-/m1/s1 332.09 46226513 CHEMBL594777 BXGC0046500 [1-(3,4-Dimethoxyphenyl)-2-(2,6-Dimethoxy-3-Prop-2-Enylphenoxy)Propyl] Acetate C24H30O7 UUAVCSCWNKVAGM-UHFFFAOYSA-N C=CCc1ccc(c(c1OC)OC(C(c1ccc(c(c1)OC)OC)OC(=O)C)C)OC InChI=1S/C24H30O7/c1-8-9-17-10-13-20(27-5)24(23(17)29-7)30-15(2)22(31-16(3)25)18-11-12-19(26-4)21(14-18)28-6/h8,10-15,22H,1,9H2,2-7H3 [1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-3-prop-2-enylphenoxy)propyl] acetate 430.2 46228397 CHEMBL595416 BXGC0046501 n.a C20H38 NIDGCIPAMWNKOA-VQTJNVASSA-N C=CC(=C)CCC[C@H](CCC[C@H](CCCC(C)C)C)C InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3/t19-,20+/m0/s1 (7S,11S)-7,11,15-trimethyl-3-methylidenehexadec-1-ene 278.3 92852049 BXGC0046502 n.a C14H10O5 CKCXAMWUYPZVFL-ZCFIWIBFSA-N C[C@H](c1cc2c(o1)C(=O)c1c(C2=O)cccc1O)O InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m1/s1 258.05 14159820 CHEMBL596002 BXGC0046503 Rhodionin C21H20O11 CIAXXTSXVCLEJK-GPRRHACJSA-N O[C@H]1C(O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1O)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21?/m0/s1 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 448.1 46226584 50304347 CHEMBL596258 BXGC0046504 platyphyllonol-5-xylopyranoside C24H30O8 FITQTWOHVZNKOP-QOXFPCGXSA-N O=C(C[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCc1cccc(c1)O)CCc1ccc(cc1)O InChI=1S/C24H30O8/c25-17-8-4-15(5-9-17)6-10-19(27)13-20(11-7-16-2-1-3-18(26)12-16)32-24-23(30)22(29)21(28)14-31-24/h1-5,8-9,12,20-26,28-30H,6-7,10-11,13-14H2/t20-,21+,22-,23+,24-/m0/s1 446.19 46230810 CHEMBL596919 BXGC0046505 Aceroside I C25H32O8 LYWCEZCFIUWAGY-CHTWLVHHSA-N OC[C@H]1O[C@H](Oc2ccc3cc2Oc2ccc(cc2)CC[C@H](CCCC3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-19-12-8-16-3-1-2-4-17(27)9-5-15-6-10-18(11-7-15)31-20(19)13-16/h6-8,10-13,17,21-30H,1-5,9,14H2/t17-,21+,22+,23-,24+,25-/m0/s1 460.21 24896756 CHEMBL597938 BXGC0046506 Brazilein C16H12O5 MLWIYODOURBGPI-UHFFFAOYSA-N Oc1ccc2c(c1)OCC1(C2=C2C=C(O)C(=O)C=C2C1)O InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,17,19-20H,6-7H2 284.07 CHEMBL598750 BXGC0046507 Negundoin G C20H30O3 OXNXVJIOIKYEAC-QVYZQTIPSA-N OC[C@@]12CCCC([C@@H]2[C@@H](C=C2C1CC[C@](C2=O)(C)C=C)O)(C)C InChI=1S/C20H30O3/c1-5-19(4)10-7-14-13(17(19)23)11-15(22)16-18(2,3)8-6-9-20(14,16)12-21/h5,11,14-16,21-22H,1,6-10,12H2,2-4H3/t14?,15-,16+,19+,20+/m1/s1 (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one 318.22 46229332 CHEMBL602034 BXGC0046508 crebanine C20H21NO4 UVDQDNQWGQFIAO-UHFFFAOYSA-N COc1c(OC)ccc2c1CC1N(C)CCc3c1c2c1OCOc1c3 InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3 339.15 159999 CHEMBL604339 BXGC0046509 Jezonolide C24H20O8 IBZKQAXTWQRPIW-IJBCTFMISA-N COc1cc(ccc1O)/C=C\1/C(=O)O[C@@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(c(c1)O)O InChI=1S/C24H20O8/c1-31-21-7-12(2-4-19(21)28)6-17-22(14-8-15(25)11-16(26)9-14)23(32-24(17)30)13-3-5-18(27)20(29)10-13/h2-11,22-23,25-29H,1H3/b17-6+/t22-,23+/m0/s1 436.12 46226509 CHEMBL604877 BXGC0046510 Tpck C17H18ClNO3S MQUQNUAYKLCRME-INIZCTEOSA-N ClCC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1 InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1 N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide 351.07 439647 TQ8 50085363 CHEMBL60718 BXGC0046511 n.a C20H24O12 SXPBJYHKMRWZNA-JYSIITFYSA-N OC[C@@]1(O)COC([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19?,20-/m1/s1 456.13 46875315 CHEMBL607716 BXGC0046512 Elaeocarpine C16H19NO2 DXTYYNIKCKARPP-HNVBAWDGSA-N Cc1cccc2c1C(=O)C1[C@H](O2)CCN2[C@@H]1CCC2 InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13-,15?/m1/s1 257.14 44423028 CHEMBL608813 BXGC0046513 Sabandinol C15H16O7 RDPGEFVUMRTSBB-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2OCC(C(O)(C)C)O)OCO1 InChI=1S/C15H16O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,11,16,18H,6-7H2,1-2H3 308.09 179597 CHEMBL611815 BXGC0046514 [(9R,10R)-9-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] 2-Methylbutanoate C21H24O7 CVCGZZMJIGSWHX-CDDDFZJFSA-N CCC(C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)C InChI=1S/C21H24O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19-/m1/s1 [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbutanoate 388.15 10068841 CHEMBL68513 BXGC0046515 [(9R,10R)-10-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] 2,3-Dimethyloxirane-2-Carboxylate C21H22O8 JATBXVRRSYYPIL-SKGLXBPESA-N CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C1(C)OC1C)(C)C InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1 [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2,3-dimethyloxirane-2-carboxylate 402.13 442130 CHEMBL69235 BXGC0046516 2-((11bR,12R)-9-Hydroxy-5b,11b-dihydro-6H-3,7,12-trioxa-benzo[a]cyclopenta[i]fluoren-2-yl)-propane-1,2-diol C20H18O6 JDKOSPKTKADBCU-GKCIPKSASA-N OC[C@@](c1oc2c(c1)c1O[C@@H]3[C@H](c1cc2)COc1c3ccc(c1)O)(O)C InChI=1S/C20H18O6/c1-20(23,9-21)17-7-13-15(25-17)5-4-11-14-8-24-16-6-10(22)2-3-12(16)19(14)26-18(11)13/h2-7,14,19,21-23H,8-9H2,1H3/t14-,19-,20-/m0/s1 354.11 44264369 50142190 CHEMBL7054 BXGC0046517 n.a C16H24O7 CDSQRAACZGXZNE-YPDLZZPGSA-N OC[C@H]1O[C@@H](OC(=O)C2=CC[C@@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O7/c1-8(2)9-3-5-10(6-4-9)15(21)23-16-14(20)13(19)12(18)11(7-17)22-16/h5,9,11-14,16-20H,1,3-4,6-7H2,2H3/t9-,11+,12+,13-,14+,16-/m0/s1 328.15 BXGC0046518 Chloroquine C18H26ClN3 WHTVZRBIWZFKQO-UHFFFAOYSA-N CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine 319.18 2719 DB00608 22985 CHEMBL76 BXGC0046519 [(1R)-1-(5,8-dihydroxy-1,4-dioxo-naphthalen-2-yl)-4-methyl-pent-3-enyl] Benzoate C23H20O6 ICTJEGSRKSUYCN-LJQANCHMSA-N CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)c1ccccc1)C InChI=1S/C23H20O6/c1-13(2)8-11-19(29-23(28)14-6-4-3-5-7-14)15-12-18(26)20-16(24)9-10-17(25)21(20)22(15)27/h3-10,12,19,24-25H,11H2,1-2H3/t19-/m1/s1 392.13 10475609 CHEMBL8805 BXGC0046520 n.a C42H52O14 GVQXLQONPDGFGM-JDXZEBIISA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@]2(C)C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(\[C@H](C[C@@H]1OC(=O)/C=C/c1ccccc1)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C InChI=1S/C42H52O14/c1-23-35(52-27(5)45)21-42(11)36(53-28(6)46)19-32(22-50-25(3)43)34(56-37(49)18-17-31-15-13-12-14-16-31)20-33(51-26(4)44)24(2)39(54-29(7)47)40(55-30(8)48)38(23)41(42,9)10/h12-19,33-36,40H,20-22H2,1-11H3/b18-17+,32-19+,39-24+/t33-,34-,35-, 780.34 CHEMBL94629 BXGC0046521 [(1R)-1-(5,8-dihydroxy-1,4-dioxo-naphthalen-2-yl)-4-methyl-pent-3-enyl] Pentanoate C21H24O6 WSSQXKWKYRUWBU-QGZVFWFLSA-N CCCCC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C21H24O6/c1-4-5-6-18(25)27-17(10-7-12(2)3)13-11-16(24)19-14(22)8-9-15(23)20(19)21(13)26/h7-9,11,17,22-23H,4-6,10H2,1-3H3/t17-/m1/s1 372.16 10451907 CHEMBL9499 BXGC0046522 2alpha,5alpha,7beta,10beta,13alpha-Pentaacetoxy-2,20-cyclo-2,3-secotaxa-4(20),11-diene-9-one C30H40O11 XMDHIHGBHFVDPF-LXOVCLPSSA-N CC(=O)O[C@H]1C[C@H](OC(=O)C)[C@@]2(C/C/1=C\[C@H](OC(=O)C)[C@@H]1C[C@@H](C(=C([C@H](C2=O)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C30H40O11/c1-14-22(37-15(2)31)11-21-24(39-17(4)33)10-20-13-30(9,25(40-18(5)34)12-23(20)38-16(3)32)28(36)27(41-19(6)35)26(14)29(21,7)8/h10,21-25,27H,11-13H2,1-9H3/b20-10+/t21-,22-,23-,24-,25-,27+,30-/m0/s1 576.26 44326842 CHEMBL96121 BXGC0046523 2alpha,5alpha,7beta,13alpha-Tetraacetoxy-9alpha-hydroxy-2,20-cyclo-2,3-secotaxa-4(20),11-diene-10-one C28H38O10 OABRJXXTRSPEKZ-JBHCYJFQSA-N CC(=O)O[C@H]1C[C@H](OC(=O)C)[C@@]2(C/C/1=C\[C@H](OC(=O)C)[C@@H]1C[C@@H](C(=C(C(=O)[C@@H]2O)C1(C)C)C)OC(=O)C)C InChI=1S/C28H38O10/c1-13-20(35-14(2)29)10-19-22(37-16(4)31)9-18-12-28(8,26(34)25(33)24(13)27(19,6)7)23(38-17(5)32)11-21(18)36-15(3)30/h9,19-23,26,34H,10-12H2,1-8H3/b18-9+/t19-,20-,21-,22-,23-,26-,28-/m0/s1 534.25 44326764 CHEMBL96337 BXGC0046524 (R)-5-Ethyl-3-Hexadecanoyl-4-Methyl-5H-Furan-2-Oneo C21H36O5 KZTSLHQKWLYYAC-GOSISDBHSA-N CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@H](OC1=O)CO InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3/t18-/m1/s1 (2R)-4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one 368.26 54678922 50093526 CHEMBL426373 BXGC0046525 Gibberellin A29 C19H24O6 BKBYHSYZKIAJDA-HXBCXQFVSA-N O[C@H]1C[C@@]23OC(=O)C(C1)([C@H]3[C@@H]([C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C(=O)O)C InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16?,17+,18+,19-/m1/s1 348.16 5460028 BXGC0046526 4alpha-methylcadinane-1alpha,2alpha,10alpha triol C15H28O3 NOMPOPNILJKBDF-GXYBRJDSSA-N C[C@@H]1C[C@H](O)[C@@]2([C@@H](C1)[C@@H](CC[C@@]2(C)O)C(C)C)O InChI=1S/C15H28O3/c1-9(2)11-5-6-14(4,17)15(18)12(11)7-10(3)8-13(15)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11-,12-,13-,14+,15+/m0/s1 256.2 10801091 CHEMBL504739 BXGC0046527 n.a C18H30O5 IRDUBXGVWQSMKQ-AXGJCRNTSA-N CCCC[C@@H](C#C[C@H](/C=C\CCCCC[C@@H](CC(=O)O)O)O)O InChI=1S/C18H30O5/c1-2-3-9-15(19)12-13-16(20)10-7-5-4-6-8-11-17(21)14-18(22)23/h7,10,15-17,19-21H,2-6,8-9,11,14H2,1H3,(H,22,23)/b10-7-/t15-,16-,17-/m0/s1 326.21 BXGC0046528 (+)-Sophoranol 1-oxide C15H24N2O3 ANLHCMIGMWZZOT-WMOMQMFFSA-N O=C1CCC[C@H]2N1C[C@]1(O)CCCN3(=O)[C@@H]1[C@@H]2CCC3 InChI=1S/C15H24N2O3/c18-13-6-1-5-12-11-4-2-8-17(20)9-3-7-15(19,14(11)17)10-16(12)13/h11-12,14,19H,1-10H2/t11-,12-,14-,15-,17?/m1/s1 280.18 15385685 CHEMBL3590542 BXGC0046529 Shizukolidol C15H20O3 SILRZHXBWKFKMJ-BPLDGKMQSA-N O=C1OC2=C[C@@]3([C@@H](CC2=C1C)[C@](C)(O)CCC3)C InChI=1S/C15H20O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h8,12,17H,4-7H2,1-3H3/t12-,14-,15-/m1/s1 (4aR,5R,8aR)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one 248.14 91884869 CHEMBL4163843 BXGC0046530 praeruptorin A C21H22O7 XGPBRZDOJDLKOT-HWCZVSPCSA-N C/C=C(/C(=O)O[C@H]1[C@@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m0/s1 [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate 386.14 56846505 BXGC0046531 Methyl 2-amino-4-chlorobenzoate C8H8ClNO2 YPSSCICDVDOEAI-UHFFFAOYSA-N COC(=O)c1ccc(cc1N)Cl InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3 methyl 2-amino-4-chlorobenzoate 185.02 80001 MS9 CHEMBL1234477 BXGC0046532 n.a C36H36N2O6 ZZOXIWRDVOLECX-MHZLTWQESA-N COc1cc2CCN([C@H](c2c2c1Oc1cc3CCN(C(=O)c3cc1O2)C)Cc1ccc(cc1)Oc1cc(C)ccc1OC)C InChI=1S/C36H36N2O6/c1-21-6-11-28(40-4)29(16-21)42-25-9-7-22(8-10-25)17-27-33-24(13-14-37(27)2)19-32(41-5)34-35(33)44-31-20-26-23(18-30(31)43-34)12-15-38(3)36(26)39/h6-11,16,18-20,27H,12-15,17H2,1-5H3/t27-/m0/s1 592.26 BXGC0046533 (1R,2R,3S,7R,10S)-6-Methylene-10-methyl-3-isopropyl-11-oxabicyclo[8.1.0]undecane-2,7-diol C15H26O3 BLDFJCQBBCUILK-JARUQAPTSA-N O[C@@H]1CC[C@]2(C)O[C@@H]2[C@@H]([C@@H](CCC1=C)C(C)C)O InChI=1S/C15H26O3/c1-9(2)11-6-5-10(3)12(16)7-8-15(4)14(18-15)13(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14+,15-/m0/s1 (1R,2R,3S,7R,10S)-10-methyl-6-methylidene-3-propan-2-yl-11-oxabicyclo[8.1.0]undecane-2,7-diol 254.19 10610977 BXGC0046534 n.a C18H16O3 XUJXNYAIAKCUMO-UHFFFAOYSA-N CC(C1=C(O)C(=O)c2c(C1=O)ccc1c2cccc1C)C InChI=1S/C18H16O3/c1-9(2)14-16(19)13-8-7-11-10(3)5-4-6-12(11)15(13)18(21)17(14)20/h4-9,20H,1-3H3 280.11 BXGC0046535 15,18-Di-O-methylvibsanin H C27H40O6 YDZFPWNHZGWHRB-PJCWREKFSA-N COCC1=CC[C@]([C@H]([C@@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)C/C=C/C(OC)(C)C InChI=1S/C27H40O6/c1-19(2)16-24(29)33-15-11-23-22(17-20(3)28)25(30)21(18-31-7)10-14-27(23,6)13-9-12-26(4,5)32-8/h9-12,15-16,22-23H,13-14,17-18H2,1-8H3/b12-9+,15-11+/t22-,23-,27-/m0/s1 [(E)-2-[(1S,2S,7S)-5-(methoxymethyl)-2-[(E)-4-methoxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 460.28 10766399 BXGC0046536 Deacetylprotoveratrine A C39H61NO13 TWZQQKSYGPDWKZ-BRNBNTERSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H](C2(C)O)CC[C@@H](C1)C)C InChI=1S/C39H61NO13/c1-9-19(4)32(44)52-31-26(42)25-21(17-40-16-18(3)11-12-23(40)36(25,8)47)22-15-37-29(38(22,31)48)27(43)28(50-20(5)41)30-34(37,6)14-13-24(39(30,49)53-37)51-33(45)35(7,46)10-2/h18-19,21-31,42-43,46-49H,9-17H2,1-8H3/t18-,19+,21-,22-,23-,24- 751.41 102093842 BXGC0046537 Methylheptadienone C8H12O KSKXSFZGARKWOW-XQRVVYSFSA-N CC(=C/C=C\C(=O)C)C InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3/b6-4- (3Z)-6-methylhepta-3,5-dien-2-one 124.09 12510894 BXGC0046538 Macrostemonoside J C45H76O20 FRVIYMUWTVFMSJ-WJRDJMIESA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H](C(O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H76O20/c1-18(17-59-40-37(56)34(53)31(50)27(14-46)61-40)7-10-45(58)19(2)30-26(65-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)60-42-39(36(55)33(52)29(16-48)63-42)64-41-38(57)35(54)32(51)28(15-47)62-41/h18-42,46-58H,5-17H2,1-4H 936.49 101669618 BXGC0046539 bidentatoside I C47H70O19 CPFQLUJIWCXOBV-TXFLJNNVSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)[C@@H]4O[C@H](C(=O)O)[C@H]([C@H]5[C@H]4OC(OCC(=O)O)C(O5)(O)C(=O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H70O19/c1-41(2)14-16-46(39(59)65-37-30(53)29(52)28(51)24(19-48)62-37)17-15-44(6)21(23(46)18-41)8-9-26-43(5)12-10-22(42(3,4)25(43)11-13-45(26,44)7)32-35-33(31(54)34(63-32)36(55)56)66-47(60,38(57)58)40(64-35)61-20-27(49)50/h8,22-26,28-35,37,40,4 (4aS,5S,7S,8S,8aS)-5-[(3S,4aS,6aR,6bS,8aS,12aS,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(carboxymethoxy)-2,8-dih 938.45 101098007 BXGC0046540 Platycoside L C42H68O17 NVFXXKZKCWJLMJ-TUGXMJRRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)C[C@]4([C@H](C3(CO)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H]([C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O17/c1-37(2)10-11-42(36(54)55)20(12-37)19-6-7-24-38(3)13-21(46)33(41(17-44,18-45)25(38)8-9-39(24,4)40(19,5)14-26(42)47)59-35-32(53)30(51)28(49)23(58-35)16-56-34-31(52)29(50)27(48)22(15-43)57-34/h6,20-35,43-53H,7-18H2,1-5H3,(H,54,55)/t20-,21 (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,1 844.45 11556931 BXGC0046541 Cyclobutene, 2-propenylidene- C7H8 USDJJNZZCBONHN-DAXSKMNVSA-N C=C/C=C/1\CC=C1 InChI=1S/C7H8/c1-2-4-7-5-3-6-7/h2-5H,1,6H2/b7-4- (3E)-3-prop-2-enylidenecyclobutene 92.06 5368360 BXGC0046542 n.a C30H48O3 FNRBOAGVUNHDIL-DYITYTDMSA-N OC[C@@]1(C)C(O)CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(CC1=O)(C)C)C)C)C InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-23,31-32H,9-18H2,1-7H3/t20?,21?,22?,23?,26-,27+,28-,29-,30-/m1/s1 (4aR,6aS,6bR,9S,12aR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one 456.36 BXGC0046543 Thevetiaflavone C16H12O5 YQABHAHJGSNVQR-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C16H12O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one 284.07 5315202 CHEMBL182265 BXGC0046544 n.a C24H28O9 GCNSBSLHQZFIMO-OAHLLOKOSA-N COc1c(Cc2c(O)c3C[C@@H](O)C(Oc3c(c2O)C(=O)C)(C)C)c(O)c(c(c1C)O)C(=O)C InChI=1S/C24H28O9/c1-9-18(28)16(10(2)25)21(31)13(22(9)32-6)7-12-19(29)14-8-15(27)24(4,5)33-23(14)17(11(3)26)20(12)30/h15,27-31H,7-8H2,1-6H3/t15-/m1/s1 460.17 BXGC0046545 Hydroxycrinamine C17H19NO5 ZSTPNQLNQBRLQF-ODONNLBESA-N CO[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)[C@H](c1c3cc2OCOc2c1)O InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14-,15-,16-,17-/m0/s1 317.13 101297739 BXGC0046546 Methyl pseudolarate B C24H30O8 DXNRJQIZAXOHQJ-KYNXZXPVSA-N COC(=O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@]23[C@@]([C@H]1CC2)(CCC(=CC3)C(=O)OC)OC(=O)C)/C InChI=1S/C24H30O8/c1-15(19(26)29-4)7-6-11-22(3)18-10-13-23(21(28)32-22)12-8-17(20(27)30-5)9-14-24(18,23)31-16(2)25/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,15-7+/t18-,22+,23+,24-/m0/s1 446.19 6475944 CHEMBL513582 BXGC0046547 n.a C37H59NO12 ZAYNFRRRRZOVDM-KMCBUUMWSA-N CC[C@H](C(=O)O[C@H]1[C@@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)[C@H](O)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C37H59NO12/c1-8-18(4)30(42)49-29-24(39)23-19(16-38-15-17(3)10-11-21(38)34(23,7)45)20-14-35-28(36(20,29)46)26(41)25(40)27-32(35,5)13-12-22(37(27,47)50-35)48-31(43)33(6,44)9-2/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22-,23+,24-,25-,26 709.4 BXGC0046548 Seneciphyllin C18H23NO5 FCEVNJIUIMLVML-GTXMFSIISA-N C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3 InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15+,18-/m1/s1 333.16 6560199 CHEMBL1439490 BXGC0046549 Bersalldegenin-1,3,5-orthoacetate C26H32O7 QMZMTFLDQTWANC-PYFUVDDASA-N O=C[C@@]12[C@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@](O3)(O4)C InChI=1S/C26H32O7/c1-22-8-5-18-19(26(22,29)10-7-17(22)15-3-4-21(28)30-13-15)6-9-24-12-16-11-20(25(18,24)14-27)32-23(2,31-16)33-24/h3-4,13-14,16-20,29H,5-12H2,1-2H3/t16-,17+,18-,19+,20+,22+,23+,24-,25-,26-/m0/s1 456.21 101717792 BXGC0046550 Neurolenin B C22H30O8 UVRIFAYGSSDVER-MBZNIOTRSA-N C[C@H]1/C=C\C(=O)[C@@](C)(O)[C@@H]([C@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)CC(C)C)OC(=O)C InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1 [(3aS,4S,5R,6S,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate 422.19 49799795 CHEMBL1173219 BXGC0046551 periplocymarin C30H46O8 XRWQBDJPMXRDOQ-YUUDFPFBSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28-,29+,30+/m1/s1 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 12305974 BXGC0046552 11-Methoxygelsemamide C21H25NO4 DPANNHCWWLPIRF-KGVSQERTSA-N COCc1cc(O)ccc1C12CC3N(C2=O)C/C(=C\C)/C2CC1OCC32 InChI=1S/C21H25NO4/c1-3-12-9-22-18-8-21(20(22)24,19-7-15(12)16(18)11-26-19)17-5-4-14(23)6-13(17)10-25-2/h3-6,15-16,18-19,23H,7-11H2,1-2H3/b12-3+ 355.18 5319437 BXGC0046553 Lespeflorin J1 C50H52O10 KYGKFGJZDFSTOO-HNKXTRRSSA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C(=O)c1c(oc2c1cc(O)c(c2CC=C(C)C)O)c1cc(CC=C(C)C)c(cc1O)O)COc1c3ccc(c1CC=C(C)C)O)C InChI=1S/C50H52O10/c1-24(2)9-13-28-19-34(40(53)22-39(28)52)50-42(35-21-41(54)44(56)31(48(35)60-50)16-12-27(7)8)45(57)36-20-33-37-23-58-46-29(14-10-25(3)4)38(51)18-17-32(46)49(37)59-47(33)30(43(36)55)15-11-26(5)6/h9-12,17-22,37,49,51-56H,13-16,23H2,1-8H3/t [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone 812.36 25243393 CHEMBL556062 BXGC0046554 actinidine C10H13N ZHQQRIUYLMXDPP-ZETCQYMHSA-N C[C@H]1CCc2c1cncc2C InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1 (7S)-4,7-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridine 147.1 68231 BXGC0046555 (2S)-2alpha-(3,5-Dimethoxy-4-hydroxyphenyl)-3beta-[6-O-[(E)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]-beta-D-glucopyranosyloxymethyl]-4beta-(3,5-dimethoxy-4-hydroxybenzyl)tetrahydrofuran C38H46O16 WQGFZONMTGYTJZ-LJYSTODUSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C38H46O16/c1-46-25-11-19(6-8-24(25)39)7-9-31(40)51-18-30-34(43)35(44)36(45)38(54-30)53-17-23-22(10-20-12-26(47-2)32(41)27(13-20)48-3)16-52-37(23)21-14-28(49-4)33(42)29(15-21)50-5/h6-9,11-15,22-23,30,34-39,41-45H,10,16-18H2,1-5H3/b9-7+/t22-,23-,30 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 758.28 102408527 BXGC0046556 Isovitexin 6''-glucoside C27H30O15 QBRPMUNMCISYMM-KETMJRJWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)c2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c28-7-15-19(32)23(36)25(38)27(42-15)39-8-16-20(33)22(35)24(37)26(41-16)18-12(31)6-14-17(21(18)34)11(30)5-13(40-14)9-1-3-10(29)4-2-9/h1-6,15-16,19-20,22-29,31-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one 594.16 10603568 CHEMBL443713 BXGC0046557 n.a C27H30O7 PNZAASNRXAOKKW-FKWLGLLZSA-N CO[C@@H]1[C@@H](O)[C@H](O)C[C@H]2C1=C(C)O[C@@H]1[C@H]2COc2c1c1CCc3c(c1c(c2)OC)ccc(c3)O InChI=1S/C27H30O7/c1-12-22-17(9-19(29)25(30)27(22)32-3)18-11-33-21-10-20(31-2)23-15-7-5-14(28)8-13(15)4-6-16(23)24(21)26(18)34-12/h5,7-8,10,17-19,25-30H,4,6,9,11H2,1-3H3/t17-,18+,19-,25+,26-,27+/m1/s1 466.2 BXGC0046558 n.a C20H18O13 BIBHMTRKBIBNBI-IAMLKPJMSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]2[C@@H]1OC(=O)c1c2c(O)c(c(c1)O)O InChI=1S/C20H18O13/c21-7-1-5(2-8(22)12(7)24)19(29)31-4-10-14(26)16(28)18-17(32-10)11-6(20(30)33-18)3-9(23)13(25)15(11)27/h1-3,10,14,16-18,21-28H,4H2/t10-,14-,16+,17+,18-/m1/s1 466.07 BXGC0046559 Paraxanthine C7H8N4O2 QUNWUDVFRNGTCO-UHFFFAOYSA-N Cn1c(O)nc2c(c1=O)n(C)cn2 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) 1,7-dimethyl-3H-purine-2,6-dione 180.06 4687 50042210 CHEMBL1158 BXGC0046560 pyragonicin C35H64O7 XLDSTCJDEYZOKR-CGWDHHCXSA-N CCCCCCCCCCCCCC[C@H]1O[C@H](CC[C@H]1O)[C@@H](CC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-33-32(39)23-24-34(42-33)31(38)22-21-29(36)18-15-14-16-19-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 (2S)-2-methyl-4-[(2R,8R,11R)-2,8,11-trihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-tetradecyloxan-2-yl]undecyl]-2H-furan-5-one 596.47 10393745 CHEMBL448093 BXGC0046561 Saikosaponin D C42H68O13 KYWSCMDFVARMPN-MIEQBLBASA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)OC2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3C=C[C@]34C2(C)CC([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,2 780.47 11968911 BXGC0046562 Geranyl Acetate C12H20O2 HIGQPQRQIQDZMP-DHZHZOJOSA-N C/C(=C\COC(=O)C)/CCC=C(C)C InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+ [(2E)-3,7-dimethylocta-2,6-dienyl] acetate 196.15 1549026 50037025 CHEMBL1369384 BXGC0046563 salicyl alcohol C7H8O2 CQRYARSYNCAZFO-UHFFFAOYSA-N OCc1ccccc1O InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 2-(hydroxymethyl)phenol 124.05 5146 SA9 CHEMBL280802 BXGC0046564 3-O-(2'E ,4'Z-decadienoyl)-20-deoxyingenol C30H42O5 JZIBSDBSLIKLEM-SPXYNGGESA-N CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)C)C InChI=1S/C30H42O5/c1-7-8-9-10-11-12-13-14-23(31)35-27-19(3)17-29-20(4)16-22-24(28(22,5)6)21(26(29)33)15-18(2)25(32)30(27,29)34/h11-15,17,20-22,24-25,27,32,34H,7-10,16H2,1-6H3/b12-11-,14-13+/t20-,21+,22-,24+,25-,27+,29+,30+/m1/s1 482.3 101254244 CHEMBL3815033 BXGC0046565 3-Hydroxy-1-(4-Hydroxy-3,5-Dimethoxyphenyl)Propan-1-One C11H14O5 UHOAHNLBCNGCHE-UHFFFAOYSA-N OCCC(=O)c1cc(OC)c(c(c1)OC)O InChI=1S/C11H14O5/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,12,14H,3-4H2,1-2H3 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one 226.08 54353627 CHEMBL1760596 BXGC0046566 ardisiacrispin B C53H86O22 ZDIHSHLFPFGAGP-GRWMUYEGSA-N OCC1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CCC34[C@@]2(C)C[C@H](C2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17- 1074.56 194981 BXGC0046567 Hedysarimcoumestan B C16H10O6 AAKHRTZXSZBLFQ-UHFFFAOYSA-N COc1ccc2c(c1)oc1c2c(=O)oc2c1c(O)cc(c2)O InChI=1S/C16H10O6/c1-20-8-2-3-9-11(6-8)21-15-13(9)16(19)22-12-5-7(17)4-10(18)14(12)15/h2-6,17-18H,1H3 1,3-dihydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one 298.05 11558452 BXGC0046568 MDM9YPX7TE C9H14O HOBBEYSRFFJETF-SECBINFHSA-N CC1=CC[C@H](CC1)C(=O)C InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h3,9H,4-6H2,1-2H3/t9-/m1/s1 1-[(1S)-4-methylcyclohex-3-en-1-yl]ethanone 138.1 11344055 BXGC0046569 n.a C41H68O14 QMNWISYXSJWHRY-IZPZSTDWSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,25- 784.46 124708541 BXGC0046570 quinic acid C7H12O6 AAWZDTNXLSGCEK-ZHQZDSKASA-N OC1[C@@H](O)CC(C[C@@H]1O)(O)C(=O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m0/s1 (3S,5S)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid 192.06 37439 BXGC0046571 n.a C20H30O12 LGQXGMXHKUFFAE-OJJLXHDHSA-N OCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H30O12/c1-8-13(22)15(24)17(26)19(30-8)29-7-12-14(23)16(25)18(27)20(32-12)31-10-4-3-9(6-21)5-11(10)28-2/h3-5,8,12-27H,6-7H2,1-2H3/t8-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1 462.17 BXGC0046572 1alpha,6beta-diacetoxy-9beta,15-dibenzoyloxy-beta-dihydroagarofuran C33H38O9 KVFRGYJDJMIUHN-XYNRRMKTSA-N CC(=O)O[C@@H]1[C@H]2C[C@@H]([C@]3([C@@]1(OC2(C)C)[C@H](C)CC[C@@H]3OC(=O)C)COC(=O)c1ccccc1)OC(=O)c1ccccc1 InChI=1S/C33H38O9/c1-20-16-17-26(39-21(2)34)32(19-38-29(36)23-12-8-6-9-13-23)27(41-30(37)24-14-10-7-11-15-24)18-25-28(40-22(3)35)33(20,32)42-31(25,4)5/h6-15,20,25-28H,16-19H2,1-5H3/t20-,25-,26+,27+,28-,32+,33-/m1/s1 578.25 11657121 CHEMBL509964 BXGC0046573 Vingramine C46H56N4O8 OZBMAEUURAGYOB-NUPMTUBOSA-N C/C=C/1\CN2CC[C@]34[C@@H]([C@H]1CC[C@]23Nc1c4cc(c(c1C)c1cc2c3[C@H](C(=O)OC)[C@@H]4[C@@H]5CN([C@H](c3n(c2cc1OC)C)[C@H]4O[C@H]5C)C(=O)C(C)C)OC)C(=O)OC InChI=1S/C46H56N4O8/c1-11-24-19-49-15-14-45-29-17-32(55-8)33(22(4)38(29)47-46(45,49)13-12-25(24)37(45)44(53)57-10)27-16-26-30(18-31(27)54-7)48(6)39-34(26)36(43(52)56-9)35-28-20-50(42(51)21(2)3)40(39)41(35)58-23(28)5/h11,16-18,21,23,25,28,35-37,40-41,47H,1 792.41 100933831 BXGC0046574 n.a C50H76O21 PLPHOQSHVPRIJE-HOVVJNQOSA-N CC(=O)O[C@@H]1C[C@@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O)C)C(=O)O InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20, (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5- 1012.49 100916137 BXGC0046575 n.a C21H20O9 KUQPASKODVZPPG-ZSJDEBEJSA-N Oc1ccc(cc1)c1oc2cc(O)ccc2c(=O)c1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H20O9/c1-9-15(24)17(26)18(27)21(28-9)30-20-16(25)13-7-6-12(23)8-14(13)29-19(20)10-2-4-11(22)5-3-10/h2-9,15,17-18,21-24,26-27H,1H3/t9-,15+,17-,18-,21-/m0/s1 416.11 BXGC0046576 n.a C69H52O43 FSKFJASXGVYCPR-GNUHESRZSA-N OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(c(c2Oc2cc(cc(c2O)O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)cc(c4c4c(C(=O)O[C@@H]3[C@@H]3[C@@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)cc(O)c(c4O)O)O)O)O)[C@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)c1cc(O)c(c(c1c1ccc(c(c1O)O)O)O)O InChI=1S/C69H52O43/c1-15(71)103-57-49(89)34(13-70)105-68(59(57)109-63(97)20-8-28(76)44(84)50(90)36(20)18-2-3-25(73)43(83)41(18)81)112-67(101)24-12-32(80)48(88)54(94)55(24)104-33-5-16(4-27(75)42(33)82)61(95)111-69-60-58(108-65(99)22-10-30(78)46(86)52(92)39 1568.19 BXGC0046577 Scutebarbatine K(rel) C28H33NO7 ZAAJNCSDZGGPSE-GNSXTQCCSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)/C=C/C1=CC(=O)OC1)C InChI=1S/C28H33NO7/c1-17-8-6-10-21-26(3,12-11-19-14-22(31)34-16-19)28(5,33)24(35-18(2)30)23(27(17,21)4)36-25(32)20-9-7-13-29-15-20/h7-9,11-15,21,23-24,33H,6,10,16H2,1-5H3/b12-11+/t21-,23+,24+,26-,27+,28+/m1/s1 [(1R,2S,3R,4R,4aS,8aR)-2-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate 495.23 24814212 CHEMBL3576873 BXGC0046578 n.a C19H26O8 LXECYNZTZUUAOY-VUMXZRRISA-N O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@H](O)[C@@H]([C@]3([C@@]1([C@@H]([C@@H]2O)OC3=O)C)O)C InChI=1S/C19H26O8/c1-6-5-8(20)14(24)17(3)9(6)11(22)15-18(4)13(17)12(23)10(21)7(2)19(18,26)16(25)27-15/h5,7,9-15,21-24,26H,1-4H3/t7-,9+,10+,11+,12-,13+,14+,15+,17-,18-,19-/m0/s1 382.16 BXGC0046579 3-acetylaconitine C36H49NO12 RIPYIJVYDYCPKW-NNSXUSQFSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1OC(=O)C)OC InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30- 687.33 102063144 BXGC0046580 n.a C22H19NO5 FCEXWTOTHXCQCQ-QFIPXVFZSA-N CCO[C@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C22H19NO5/c1-3-24-22-19-13(6-7-16-21(19)28-11-25-16)14-5-4-12-8-17-18(27-10-26-17)9-15(12)20(14)23(22)2/h4-9,22H,3,10-11H2,1-2H3/t22-/m0/s1 377.13 86310874 BXGC0046581 n.a C10H17N7O8S OWPNZRSEHXXIHR-LJRZAWCWSA-N N=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)O)C(=N)N[C@H]2COC(=NS(=O)(=O)O)O InChI=1S/C10H17N7O8S/c11-6-14-5-3(2-25-8(19)16-26(22,23)24)13-7(12)17-1-4(18)10(20,21)9(5,17)15-6/h3-5,18,20-21H,1-2H2,(H2,12,13)(H,16,19)(H3,11,14,15)(H,22,23,24)/t3-,4-,5-,9-/m0/s1 [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid 395.09 136045808 CHEMBL523241 BXGC0046582 Cavidine C21H23NO4 JTZZGWPIBBTYNE-MPBGBICISA-N COc1cc2c(cc1OC)CCN1[C@@H]2[C@H](C)c2c(C1)c1OCOc1cc2 InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20-/m1/s1 353.16 335206 BXGC0046583 scutianine E C34H40N4O5 YCOHIMQJGPGODE-KTHPELLQSA-N CC([C@H]1Oc2ccc(cc2)/C=C/N=C([C@H](N=C([C@@H]1N=C([C@@H](N(C)C)Cc1ccccc1)O)O)[C@H](c1ccccc1)O)O)C InChI=1S/C34H40N4O5/c1-22(2)31-29(37-32(40)27(38(3)4)21-24-11-7-5-8-12-24)34(42)36-28(30(39)25-13-9-6-10-14-25)33(41)35-20-19-23-15-17-26(43-31)18-16-23/h5-20,22,27-31,39H,21H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/b20-19+/t27-,28+,29+,30-,31+/m0/s1 (2S)-2-(dimethylamino)-N-[(2E,6R,9R,10R)-6-[(S)-hydroxy(phenyl)methyl]-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-phenylpropanamide 584.3 102239802 BXGC0046584 Eurycolactone A C20H24O7 UKYGHEWHLCCDTL-LEWRQVKHSA-N COC(=O)[C@@]1(O)C=C(C2=CC(=O)[C@@]3([C@@H]([C@@]12C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C)C InChI=1S/C20H24O7/c1-8-7-20(25,17(24)26-5)19(4)10(8)6-11(21)18(3)12-9(2)14(27-16(12)23)13(22)15(18)19/h6-7,9,12-15,22,25H,1-5H3/t9-,12-,13+,14-,15+,18+,19+,20+/m1/s1 376.15 15884867 BXGC0046585 n.a C23H24O3 YNMSRNKEPGAFHQ-POAPXRFFSA-N C#C/C=C\CCCC/C=C\C#CC#C[C@H](CCC#CC#C[C@H](CO)O)O InChI=1S/C23H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22(25)19-16-13-14-17-20-23(26)21-24/h1,3-4,9-10,22-26H,5-8,16,19,21H2/b4-3-,10-9-/t22-,23-/m1/s1 348.17 BXGC0046586 n.a C21H36O10 DYFCOKYVRKPCBE-QZAXRJMVSA-N C=C[C@@](O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)(CCC=C(C)C)C InChI=1S/C21H36O10/c1-5-20(4,8-6-7-12(2)3)31-18-16(25)15(24)14(23)13(30-18)9-28-19-17(26)21(27,10-22)11-29-19/h5,7,13-19,22-27H,1,6,8-11H2,2-4H3/t13-,14-,15+,16-,17+,18+,19-,20-,21-/m1/s1 448.23 BXGC0046587 7-hydroxy-3-(4-hydroxybenzyl)chroman C16H16O3 GXMQROMLTBPBKV-UHFFFAOYSA-N Oc1ccc(cc1)CC1COc2c(C1)ccc(c2)O InChI=1S/C16H16O3/c17-14-4-1-11(2-5-14)7-12-8-13-3-6-15(18)9-16(13)19-10-12/h1-6,9,12,17-18H,7-8,10H2 3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol 256.11 11708657 BXGC0046588 n.a C11H14O5 HBOJXVDFLHJNLK-LURJTMIESA-N COc1cc(cc(c1O)OC)C(=O)[C@@H](O)C InChI=1S/C11H14O5/c1-6(12)10(13)7-4-8(15-2)11(14)9(5-7)16-3/h4-6,12,14H,1-3H3/t6-/m0/s1 226.08 BXGC0046589 kaempferol-3-O-(2,3-di-O-acetyl-alpha-l-rhamnopyranoside) C25H24O12 BHCRVKVXJRBQJR-YPDHAKIYSA-N CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1OC(=O)C)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C25H24O12/c1-10-19(31)22(34-11(2)26)24(35-12(3)27)25(33-10)37-23-20(32)18-16(30)8-15(29)9-17(18)36-21(23)13-4-6-14(28)7-5-13/h4-10,19,22,24-25,28-31H,1-3H3/t10-,19-,22+,24+,25-/m0/s1 [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-methyloxan-4-yl] acetate 516.13 11203112 CHEMBL469851 BXGC0046590 Taiwaniaquinol A C21H28O4 WZYATGGRHPWBCT-VTOVKPRRSA-N O=C[C@H]1c2c(O)c(C(C)C)c3c(c2[C@@]2([C@@H]1C(C)(C)CCC2)C)OCO3 InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(9-22)19-20(3,4)7-6-8-21(19,5)15(14)18-17(13)24-10-25-18/h9,11-12,19,23H,6-8,10H2,1-5H3/t12-,19-,21+/m0/s1 (6R,6aS,10aS)-5-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-indeno[2,1-g][1,3]benzodioxole-6-carbaldehyde 344.2 15276284 CHEMBL1088069 BXGC0046591 n.a C20H30O4 BDGVLOCEQIJJDJ-AFKBCAQJSA-N CC(C1=C[C@@]2(O)CC[C@@H]3[C@]([C@H]2CC1=O)(C)CCC[C@@]3(C)C(=O)O)C InChI=1S/C20H30O4/c1-12(2)13-11-20(24)9-6-15-18(3,16(20)10-14(13)21)7-5-8-19(15,4)17(22)23/h11-12,15-16,24H,5-10H2,1-4H3,(H,22,23)/t15-,16-,18+,19-,20+/m1/s1 334.21 14705598 CHEMBL3797727 BXGC0046592 n.a C32H52O2 UDXDFWBZZQHDRO-YIDDWIDPSA-N CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](C)[C@H](C)CC1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24-,25-,26+,27-,29-,30+,31-,32-/m1/s1 468.4 BXGC0046593 sceptrin C22H24Br2N10O2 YPZNLFZLPZWWAD-GWIYSAMLSA-N O=C(c1[nH]cc(c1)Br)NC[C@@H]1[C@@H](CNC(=O)c2[nH]cc(c2)Br)[C@@H]([C@H]1c1c[nH]c(=N)[nH]1)c1c[nH]c(=N)[nH]1 InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t11-,12-,17-,18-/m1/s1 N-[[(1R,2S,3S,4R)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide 618.05 157394 CHEMBL307456 BXGC0046594 Gluconasturtiin C15H21NO9S2 CKIJIGYDFNXSET-NQLAUOAESA-N OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/CCc2c([2H])c([2H])c(c(c2[2H])[2H])[2H])[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1/i1D,2D,3D,4D,5D [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-(2,3,4,5,6-pentadeuteriophenyl)-N-sulfooxypropanimidothioate 423.07 11611665 BXGC0046595 n.a C84H92N8O35 YECWLNHQVUKZLG-CMMNRBQASA-N OC[C@@H]1O[C@@H](Oc2cc(O)cc3c2c2cc(ccc2O)[C@@H]2N=C(O)[C@H]4N=C(O)[C@H]5N=C(O)[C@@H](N=C(O)[C@@H](N)c6cc(Oc7cc5cc(O)c7C)c(O)cc6)[C@H](O)c5ccc(Oc6cc4cc(Oc4ccc([C@@H]([C@H](C(=N[C@H]3C(=O)OC)O)N=C2O)O[C@@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)cc4)c6O[C@@H]2O[C@H]( InChI=1S/C84H92N8O35/c1-28-45(97)18-35-20-46(28)122-47-19-33(9-16-44(47)96)55(86)75(109)91-60-64(100)31-5-11-38(12-6-31)120-49-21-36-22-50(74(49)127-84-72(108)69(105)66(102)52(125-84)27-117-82-70(106)67(103)63(99)30(3)119-82)121-39-13-7-32(8-14-39)73(126- 1772.57 BXGC0046596 Camelliagenin B C30H48O5 RJEBVLDZINEMCO-CUCCWGAISA-N O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(C[C@@H]1O)(C)C)CO)C)C InChI=1S/C30H48O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,16,19-24,32-35H,8-15,17H2,1-6H3/t19-,20+,21+,22-,23-,24+,26-,27-,28+,29+,30+/m0/s1 (3S,4S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde 488.35 10051197 BXGC0046597 talatisamine C24H39NO5 BDCURAWBZJMFIK-FLDLCTCNSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1 421.28 441761 CHEMBL2227790 BXGC0046598 n.a C39H64O5 RAPBJBKXYYMYAY-QNGWXLTQSA-N CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCC=CCC=CCC)CO InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/t37-/m0/s1 [(2S)-3-hydroxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12,15-trienoate 612.48 90769662 BXGC0046599 Aloin C21H22O9 AFHJQYHRLPMKHU-CGISPIQUSA-N OCc1cc(O)c2c(c1)C([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1 1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 418.13 9866696 50269016 CHEMBL497001 BXGC0046600 n.a C38H66O15 VSISESNWHBWKCF-CBYPJRSUSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)CC(C)C)OC(=O)CC(C)C)CO)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1OC(=O)C(C)C)O)CO InChI=1S/C38H66O15/c1-8-9-10-11-12-13-14-15-16-17-28(42)48-34-33(50-30(44)19-24(4)5)32(49-29(43)18-23(2)3)27(21-40)47-37(34)53-38(22-41)35(51-36(46)25(6)7)31(45)26(20-39)52-38/h23-27,31-35,37,39-41,45H,8-22H2,1-7H3/t26-,27-,31-,32-,33+,34+,35+,37-,38+/m1/ 762.44 BXGC0046601 n.a C32H34N2O6 DEWJJPMPIRTPPW-SODQHWRNSA-N O=C([C@@H]1[C@H](C=C[C@H]([C@H]1C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)C(=O)N1CCCC1)N1CCCC1 InChI=1S/C32H34N2O6/c35-31(33-13-1-2-14-33)25-10-9-23(22-7-12-27-29(18-22)40-20-38-27)24(30(25)32(36)34-15-3-4-16-34)8-5-21-6-11-26-28(17-21)39-19-37-26/h5-12,17-18,23-25,30H,1-4,13-16,19-20H2/t23-,24+,25-,30-/m0/s1 542.24 BXGC0046602 viscumneoside V C32H40O19 HUBUCUOTSSVULF-WPWLPRNLSA-N OCC1OC(Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)OC)O)C(C(C1O)O)OC1OCC(C1O)(O)COC1OCC(C1O)(O)CO InChI=1S/C32H40O19/c1-44-19-4-13(2-3-15(19)35)18-7-17(37)22-16(36)5-14(6-20(22)49-18)48-28-25(24(39)23(38)21(8-33)50-28)51-30-27(41)32(43,12-47-30)11-46-29-26(40)31(42,9-34)10-45-29/h2-6,18,21,23-30,33-36,38-43H,7-12H2,1H3/t18-,21?,23?,24?,25?,26?,27?,28? (2S)-7-[3-[4-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 728.22 42608006 BXGC0046603 cichoriol A C27H48O2 OPICXYKVYSNVBV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCc1cc(O)c(c(c1)OC)C InChI=1S/C27H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24(2)27(23-25)29-3/h22-23,28H,4-21H2,1-3H3 3-methoxy-2-methyl-5-nonadecylphenol 404.37 86213870 BXGC0046604 (5z,9z)-14-methyl-5,9-pentadeca-dienoic acid C16H28O2 PKYKYVUOJCITJQ-SFECMWDFSA-N CC(CCC/C=C\CC/C=C\CCCC(=O)O)C InChI=1S/C16H28O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h5-8,15H,3-4,9-14H2,1-2H3,(H,17,18)/b7-5-,8-6- (5Z,9Z)-14-methylpentadeca-5,9-dienoic acid 252.21 10106262 CHEMBL442810 BXGC0046605 zijinlongine C21H21NO6 HTDCXQCQZYTCTE-UHFFFAOYSA-N COc1c2OCOc2cc2c1C1(CO)Cc3ccc4c(c3CN1CC2)OCO4 InChI=1S/C21H21NO6/c1-24-20-17-12(6-16-19(20)28-11-26-16)4-5-22-8-14-13(7-21(17,22)9-23)2-3-15-18(14)27-10-25-15/h2-3,6,23H,4-5,7-11H2,1H3 383.14 131593 BXGC0046606 NOOTKATONE C15H22O WTOYNNBCKUYIKC-MQYJIDSJSA-N O=C1CC(C)C2(C(=C1)CC[C@H](C2)C(=C)C)C InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11?,12-,15?/m1/s1 (6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 218.17 9794438 BXGC0046607 n.a C15H22O4 HOZOKRDCQVUMIA-NBFMFIKLSA-N O=C1O[C@]2(C(=C1C)[C@@H](O)[C@]1([C@@H](C2)CCC[C@@H]1C)C)O InChI=1S/C15H22O4/c1-8-5-4-6-10-7-15(18)11(9(2)13(17)19-15)12(16)14(8,10)3/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10+,12+,14+,15+/m0/s1 266.15 BXGC0046608 Bornyl chloride C10H17Cl XXZAOMJCZBZKPV-WEDXCCLWSA-N Cl[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C10H17Cl/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+,10+/m1/s1 (1R,3S,4R)-3-chloro-4,7,7-trimethylbicyclo[2.2.1]heptane 172.1 12300207 BXGC0046609 Rugosin F C82H56O52 WQSFEIDPCLZFCW-KSIGNPRKSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@H]4[C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-32(89)50(98)57(105)41(19)42-20(76(117)127-65)8-33(90)51(99)58(42)106)126-82(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)134-80(121)25-12-37(94)55(103)63(111)64(25)124- 1872.17 16174837 BXGC0046610 5,6,2',3',6'-pentamethoxyflavone C20H20O7 KHAJXTXUCWNYAU-UHFFFAOYSA-N COc1ccc(c(c1c1cc(=O)c2c(o1)ccc(c2OC)OC)OC)OC InChI=1S/C20H20O7/c1-22-12-6-8-15(24-3)20(26-5)18(12)16-10-11(21)17-13(27-16)7-9-14(23-2)19(17)25-4/h6-10H,1-5H3 5,6-dimethoxy-2-(2,3,6-trimethoxyphenyl)chromen-4-one 372.12 21580516 BXGC0046611 (2S)-3',5-Dihydroxy-4',6,7-trimethoxyflavanone C18H18O7 PSQNZFFDWLQECV-ZDUSSCGKSA-N COc1cc2O[C@@H](CC(=O)c2c(c1OC)O)c1ccc(c(c1)O)OC InChI=1S/C18H18O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-6,8,13,19,21H,7H2,1-3H3/t13-/m0/s1 (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one 346.11 44566966 CHEMBL513290 BXGC0046612 Viscumneoside I C27H32O15 HGMGIRJXPKZTBP-XJBIVIJWSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)OC)O[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O15/c1-37-17-4-11(2-3-15(17)41-26-24(35)27(36,9-29)10-38-26)16-7-14(31)20-13(30)5-12(6-18(20)40-16)39-25-23(34)22(33)21(32)19(8-28)42-25/h2-6,16,19,21-26,28-30,32-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24-,25+,26-,27+/m0/s1 (2S)-2-[4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 596.17 122198191 BXGC0046613 bruceantinoside B C34H46O16 OWJYNFLAIMDDLT-BUWCNATISA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)7-19(37)49-25-27-33-11-46-34(27,31(44)45-6)28(42)23(41)26(33)32(5)9-16(36)24(14(4)15(32)8-18(33)48-29(25)43)50-30-22(40)21(39)20(38)17(10-35)47-30/h7,12,15,17-18,20-23,25-28,30,35,38-42H,8-11H2,1-6H3/b13-7+/t15-,17+,18+,20+ 710.28 11765370 BXGC0046614 isorosmanol C20H26O5 UXVPWKDITRJELA-CMDBWPPSSA-N O[C@@H]1[C@@H]2OC(=O)[C@]3(C1C(C)(C)CCC3)c1c2cc(C(C)C)c(c1O)O InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16-,17?,20+/m1/s1 346.18 100934562 BXGC0046615 Wilforlide B C30H44O3 SNNNDALPPUPEKW-XHBVBXDRSA-N O=C1OC2C[C@]1(C)C[C@@H]1[C@@]2(C)CCC2(C1=CCC1[C@@]2(C)CCC2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H44O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-21,23H,9-17H2,1-7H3/t19-,20?,21?,23?,26-,27+,28-,29?,30+/m0/s1 452.33 5315311 BXGC0046616 Glyyunnansapogenin A C30H46O5 JLSMRQKPAPRPMB-UHFFFAOYSA-N OCC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CC(=O)C1(C2CC(CC1)(C)C(=O)O)C)C)C InChI=1S/C30H46O5/c1-25(24(34)35)13-14-26(2)19(15-25)18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-29(21,5)30(18,6)16-23(26)33/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35) 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 486.33 5317771 BXGC0046617 ocotillone C30H50O3 XSQYWMLMQVUWSF-FEDWKDCGSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24+,27+,28-,29-,30-/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 458.38 25567101 BXGC0046618 oleanolic acid 3-acetate C32H50O4 RIXNFYQZWDGQAE-UHFFFAOYSA-N CC(=O)OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35) 10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 498.37 619165 BXGC0046619 6,6'-Dihydroxy-4,5,4',5'-tetramethoxybiphenyl-2,2'-di(1-methylacetaldehyde) C22H26O8 UJBPQMDXFRCLOJ-UHFFFAOYSA-N COc1c(OC)cc(c(c1O)c1c(CC(=O)C)cc(c(c1O)OC)OC)CC(=O)C InChI=1S/C22H26O8/c1-11(23)7-13-9-15(27-3)21(29-5)19(25)17(13)18-14(8-12(2)24)10-16(28-4)22(30-6)20(18)26/h9-10,25-26H,7-8H2,1-6H3 1-[3-hydroxy-2-[2-hydroxy-3,4-dimethoxy-6-(2-oxopropyl)phenyl]-4,5-dimethoxyphenyl]propan-2-one 418.16 71726089 BXGC0046620 n.a C15H16O8 RDNRPPQDNQOCBZ-DOERSZECSA-N O=C(C=Cc1ccc(cc1)O)OC[C@@H]([C@H]1OC(=O)[C@H]([C@@H]1O)O)O InChI=1S/C15H16O8/c16-9-4-1-8(2-5-9)3-6-11(18)22-7-10(17)14-12(19)13(20)15(21)23-14/h1-6,10,12-14,16-17,19-20H,7H2/t10-,12-,13-,14+/m0/s1 324.08 BXGC0046621 ETHYL ABIETATE C22H34O2 AGUBCDYYAKENKG-YVNJGZBMSA-N CCOC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C InChI=1S/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1 ethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate 330.26 61182 CHEMBL3358315 BXGC0046622 NSC735473 C17H22O2 UOQDNDFAPLNEJQ-BWWIHZRHSA-N O[C@@H](C#CC#C/C=C/CO)/C=C\CCCCCC=C InChI=1S/C17H22O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h2,10-11,13-14,17-19H,1,3-6,8,16H2/b13-10+,14-11-/t17-/m1/s1 (2E,8R,9Z)-heptadeca-2,9,16-trien-4,6-diyne-1,8-diol 258.16 24205422 BXGC0046623 Artemether C16H26O5 SXYIRMFQILZOAM-TZJWZIBYSA-N CO[C@H]1O[C@@H]2OC3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15?,16?/m1/s1 298.18 20054835 BXGC0046624 anabsinthin C30H40O6 XDKZYFZYOVAAKJ-VXVJPEHISA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@@]42[C@H]2OC(=O)[C@H]([C@@H]2CC[C@@]3(O[C@]4(C1)C)C)C)(C)O InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17+,19-,20-,21-,22-,23-,24-,27-,28-,29-,30-/m0/s1 496.28 44558930 CHEMBL502386 BXGC0046625 Subavenoside A C23H26O8 JGDPINWXRGNXOI-XNBWIAOKSA-N OC[C@H]1O[C@@H](OCC2=CCc3c(c4c2cc(OC)c(c4)O)cccc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O8/c1-29-18-9-15-13(11-30-23-22(28)21(27)20(26)19(10-24)31-23)7-6-12-4-2-3-5-14(12)16(15)8-17(18)25/h2-5,7-9,19-28H,6,10-11H2,1H3/t19-,20-,21+,22-,23-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2-hydroxy-3-methoxy-7H-dibenzo[1,2-a:3',4'-c][7]annulen-5-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 430.16 71453067 CHEMBL2152482 BXGC0046626 20(R)-Ginsenoside C36H62O8 CKUVNOCSBYYHIS-SUEBGMEDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36+/m0/s (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 622.44 54580480 50023450 CHEMBL1783835 BXGC0046627 (S)-(+)-1-CYCLOHEXYLETHYL ISOCYANATE C9H15NO IGSKYRAPJLTXSO-QMMMGPOBSA-N C[C@@H](C1CCCCC1)N=C=O InChI=1S/C9H15NO/c1-8(10-7-11)9-5-3-2-4-6-9/h8-9H,2-6H2,1H3/t8-/m0/s1 [(1S)-1-isocyanatoethyl]cyclohexane 153.12 40427464 BXGC0046628 Muricatocin A C35H64O8 QAIKIRDKCUWJQV-GORWEGNESA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](C[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)20-19-30(38)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28+,29+,30-,31+,32+,33+,34+/m0/s1 (2S)-2-methyl-4-[(2R,8R,10S,13R)-2,8,10,13-tetrahydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 612.46 44584143 CHEMBL447767 BXGC0046629 Smilageninoside C39H64O13 MMTWXUQMLQGAPC-ULBLIBDQSA-N OCC1OC(O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26?, 740.43 6712429 CHEMBL1986755 BXGC0046630 n.a C10H20N2O3 JKVDUVLJIHYDPA-OJSREMRVSA-N CCCC/C=C\N(=N/[C@@H]([C@@H](CO)O)C)\O InChI=1S/C10H20N2O3/c1-3-4-5-6-7-12(15)11-9(2)10(14)8-13/h6-7,9-10,13-14H,3-5,8H2,1-2H3/b7-6-,12-11+/t9-,10-/m1/s1 216.15 BXGC0046631 glycoborinine C18H17NO2 KGHHJTRYOSFBOZ-UHFFFAOYSA-N Oc1cc2[nH]c3c(c2cc1C)c1C=CC(Oc1cc3)(C)C InChI=1S/C18H17NO2/c1-10-8-12-14(9-15(10)20)19-13-4-5-16-11(17(12)13)6-7-18(2,3)21-16/h4-9,19-20H,1-3H3 3,3,10-trimethyl-7H-pyrano[3,2-g]carbazol-9-ol 279.13 10446329 CHEMBL506671 BXGC0046632 n.a C21H36O3 LDVNHJUFJRUVRW-ZUYMICGTSA-N OC/C=C(\CC[C@H]([C@@]1(C)CCC[C@@H](C(=C)O1)CCC=C(C)C)O)/C InChI=1S/C21H36O3/c1-16(2)8-6-9-19-10-7-14-21(5,24-18(19)4)20(23)12-11-17(3)13-15-22/h8,13,19-20,22-23H,4,6-7,9-12,14-15H2,1-3,5H3/b17-13-/t19-,20+,21+/m0/s1 336.27 BXGC0046633 Lucyoside N C36H58O10 JAJHTUPNVRLALX-LVFRNNAESA-N OC[C@H]1O[C@@H](OC2CCC3(C([C@]2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)[C@H](C2)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-31(2)15-20-19-7-8-23-32(3)11-10-25(46-29-28(42)27(41)26(40)21(17-37)45-29)33(4,18-38)22(32)9-12-35(23,6)34(19,5)13-14-36(20,30(43)44)16-24(31)39/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44)/t20?,21-,22?,23?,24+,25?,26-,27+,28-,29+,32?,33+, (3S,9R)-3-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 650.4 6325547 BXGC0046634 Cyclooctanemethanol C9H18O ZHPBLHYKDKSZCQ-UHFFFAOYSA-N OCC1CCCCCCC1 InChI=1S/C9H18O/c10-8-9-6-4-2-1-3-5-7-9/h9-10H,1-8H2 cyclooctylmethanol 142.14 77196 BXGC0046635 Arteminorin C C20H14O9 XFGGVXYNIBUVBK-UHFFFAOYSA-N COc1cc2cc(c(=O)oc2c(c1O)OC)c1cc2cc(O)c(cc2oc1=O)O InChI=1S/C20H14O9/c1-26-15-6-9-4-11(20(25)29-17(9)18(27-2)16(15)23)10-3-8-5-12(21)13(22)7-14(8)28-19(10)24/h3-7,21-23H,1-2H3 3-(6,7-dihydroxy-2-oxochromen-3-yl)-7-hydroxy-6,8-dimethoxychromen-2-one 398.06 44178672 50310442 CHEMBL1085430 BXGC0046636 Fallacinol C16H12O6 WJXSYUJKJSOJOG-UHFFFAOYSA-N OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)OC InChI=1S/C16H12O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-5,17-19H,6H2,1H3 1,8-dihydroxy-3-(hydroxymethyl)-6-methoxyanthracene-9,10-dione 300.06 3083633 BXGC0046637 Teixidol C28H40O10 GIBDQJXCQKGHJG-SSCHPQMVSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)C)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)C(=C)[C@@H](O)CC1)C)OC(=O)C)C(O)(C)C InChI=1S/C28H40O10/c1-13-19(33)10-11-27(9)22(13)24(37-17(5)31)28(26(7,8)34)12-20(35-15(3)29)14(2)21(28)23(36-16(4)30)25(27)38-18(6)32/h19-20,22-25,33-34H,1,10-12H2,2-9H3/t19-,20-,22-,23+,24-,25-,27+,28-/m0/s1 [(2S,4R,5R,5aR,8S,9aR,10S,10aS)-4,5,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate 536.26 5321784 BXGC0046638 Dibothrioclinin II C30H28O6 KWMLMQWHPIAPEG-CQAUVWNBSA-N Cc1cccc2c1c1OC(C)(C)[C@H]3[C@H](c1c(=O)o2)C[C@]1(C[C@@H]3c2c(=O)oc3c(c2O1)c(C)ccc3)C InChI=1S/C30H28O6/c1-14-8-6-10-18-20(14)25-22(27(31)33-18)16-12-30(5)13-17(24(16)29(3,4)35-25)23-26(36-30)21-15(2)9-7-11-19(21)34-28(23)32/h6-11,16-17,24H,12-13H2,1-5H3/t16-,17+,24-,30-/m0/s1 484.19 11785002 BXGC0046639 Bolusanthin III C16H14O4 CXCORJXYCPSBSK-UHFFFAOYSA-N COc1ccc(c(c1)O)C1=Cc2c(OC1)cc(cc2)O InChI=1S/C16H14O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-8,17-18H,9H2,1H3 3-(2-hydroxy-4-methoxyphenyl)-2H-chromen-7-ol 270.09 10378419 BXGC0046640 (1R,6S)-7,7-Dimethylbicyclo[4.1.0]hepta-2-ene-3-carbaldehyde C10H14O RAHRTJHAYXOITA-DTWKUNHWSA-N O=CC1=C[C@@H]2[C@H](CC1)C2(C)C InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)5-9(8)10/h5-6,8-9H,3-4H2,1-2H3/t8-,9+/m0/s1 (1S,6R)-7,7-dimethylbicyclo[4.1.0]hept-4-ene-4-carbaldehyde 150.1 12678291 BXGC0046641 n.a C28H42O6 JUUXDECCNZAWHS-HNXZJSRPSA-N OC(=O)C[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@H](O)C(C)(C)CC2)C(=O)O)C)C(=O)C InChI=1S/C28H42O6/c1-16(29)17-9-10-27(6)19(25(17,4)15-20(30)31)8-7-18-21-22(32)24(2,3)11-13-28(21,23(33)34)14-12-26(18,27)5/h7,17,19,21-22,32H,8-15H2,1-6H3,(H,30,31)(H,33,34)/t17-,19+,21+,22-,25-,26+,27+,28-/m0/s1 (1R,2R,4aR,4bS,6aR,10S,10aS,12aR)-2-acetyl-1-(carboxymethyl)-10-hydroxy-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid 474.3 53393003 BXGC0046642 matrine C15H24N2O ZSBXGIUJOOQZMP-BHPKHCPMSA-N O=C1CCC[C@H]2N1C[C@H]1CCCN3[C@@H]1[C@@H]2CCC3 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+/m1/s1 248.19 165549 CHEMBL1824581 BXGC0046643 Isopiperitenone C10H14O SEZLYIWMVRUIKT-VIFPVBQESA-N CC1=CC(=O)[C@@H](CC1)C(=C)C InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1 (6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one 150.1 439696 BXGC0046644 N-Desmethylthalrugosidine C37H40N2O7 MSEKZZNGEVAPPO-NSOVKSMOSA-N COc1cc2CCN[C@@H]3c2c(c1O)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C InChI=1S/C37H40N2O7/c1-39-15-13-25-26-20-32(43-4)36(44-5)35(25)46-37-33-23(19-31(42-3)34(37)40)12-14-38-27(33)16-22-8-11-29(41-2)30(18-22)45-24-9-6-21(7-10-24)17-28(26)39/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3/t27-,28-/m0/s1 624.28 156760 CHEMBL3577068 BXGC0046645 n.a C18H27NO5 BTHCJHQOYFUIMG-JLSUIVKTSA-N C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@@H](OC1=O)CCN3CC2 InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13-,14+,15-,18+/m1/s1 337.19 BXGC0046646 ginkgolide M C20H24O10 KDKROYXEHCYLJQ-QAAHAZFKSA-N O=C1O[C@@H]2[C@H]([C@@H]1C)[C@]13[C@]4([C@@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10+,11-,12+,16-,18-,19+,20-/m0/s1 424.14 101599977 BXGC0046647 n.a C32H50O4 KDKSEECVLMVOIK-DJQXKNTMSA-N CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2CC[C@@]2([C@@H]3CC[C@@]3([C@H]2CC(C)(C)CC3)C(=O)O)C)C)C1(C)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25+,29+,30-,31-,32-/m1/s1 498.37 BXGC0046648 n.a C10H12O4 FJUACDARCVZYOJ-VIFPVBQESA-N CO[C@H](C(=O)O)Cc1ccc(cc1)O InChI=1S/C10H12O4/c1-14-9(10(12)13)6-7-2-4-8(11)5-3-7/h2-5,9,11H,6H2,1H3,(H,12,13)/t9-/m0/s1 (2S)-3-(4-hydroxyphenyl)-2-methoxypropanoic acid 196.07 11564639 CHEMBL3098863 BXGC0046649 (4S)-3-Methylene-4alpha-(3-oxobutyl)-5beta-[(3R)-2-methyl-3alpha-acetoxy-5-oxo-1-cyclopentenyl]tetrahydrofuran-2-one C17H20O6 PZAALKURFIAXND-BJJXKVORSA-N CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)C1=C(C)[C@@H](CC1=O)OC(=O)C InChI=1S/C17H20O6/c1-8(18)5-6-12-9(2)17(21)23-16(12)15-10(3)14(7-13(15)20)22-11(4)19/h12,14,16H,2,5-7H2,1,3-4H3/t12-,14+,16-/m0/s1 [(1R)-2-methyl-3-[(2S,3S)-4-methylidene-5-oxo-3-(3-oxobutyl)oxolan-2-yl]-4-oxocyclopent-2-en-1-yl] acetate 320.13 101609005 BXGC0046650 Glochiflavanoside A C23H28O11 VEBSPWFAJLIEQM-JJGPTOORSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@H](Cc3c(c2)OC)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-30-15-6-11(32-23-21(29)20(28)19(27)18(9-24)34-23)7-16-12(15)8-14(26)22(33-16)10-3-4-13(25)17(5-10)31-2/h3-7,14,18-29H,8-9H2,1-2H3/t14-,18+,19+,20-,21+,22+,23+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 480.16 11812840 BXGC0046651 methylophiopogonanone B C19H20O5 UFMAZRUMVFVHLY-UHFFFAOYSA-N COc1ccc(cc1)CC1COc2c(C1=O)c(O)c(c(c2C)O)C InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one 328.13 5319742 BXGC0046652 loniceroside C C53H86O22 UIMSMPXWHBZAKD-QFOPEFBYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O) InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-38(63)35(60)28(21-69-43-39(64)33(58)26(56)20-68-43)72-46(42)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-45-41(66)37(62)34(59)27(19-54)71-45)50(5,22-55)29(49)10-13-52(30,7)51(24,6)1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5 1074.56 101227977 BXGC0046653 (+/-)Nicotine C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N CN1CCCC1c1cccnc1 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 3-(1-methylpyrrolidin-2-yl)pyridine 162.12 942 50004108 CHEMBL440464 BXGC0046654 n.a C29H34O8 HXCKVTPYCFBNAQ-LGWYJBSXSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(O)C(=O)C1(C)C InChI=1S/C29H34O8/c1-7-27(5)15-19(37-24(33)17-11-9-8-10-12-17)22-28(6)14-18(31)23(32)26(3,4)20(28)13-21(36-16(2)30)29(22,35)25(27)34/h7-12,14,19-22,31,35H,1,13,15H2,2-6H3/t19-,20+,21-,22-,27+,28+,29+/m1/s1 510.23 BXGC0046655 lupinifolinol C25H26O6 VRUKIMJALJVJOM-FCHUYYIVSA-N CC(=CCc1c2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2c(c2c1OC(C)(C)C=C2)O)O)C InChI=1S/C25H26O6/c1-13(2)5-10-17-23-16(11-12-25(3,4)31-23)19(27)18-20(28)21(29)22(30-24(17)18)14-6-8-15(26)9-7-14/h5-9,11-12,21-22,26-27,29H,10H2,1-4H3/t21-,22+/m0/s1 (7R,8R)-5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 422.17 21721869 CHEMBL559586 BXGC0046656 Rehmaionoside B C19H34O8 ICINSKFENWFTQI-BHYGOWNVSA-N OC[C@H]1O[C@@H](O[C@]2(C)CCCC([C@]2(O)/C=C/[C@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12-,13-,14+,15-,16+,18-,19-/m1/s1 (2S,3R,4S,5S,6R)-2-[(1R,2R)-2-hydroxy-2-[(E,3R)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 390.23 10430488 BXGC0046657 Taxchinin B C44H50O14 CDOYUNMEWKKPNW-VGCGTIBDSA-N O=C(O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)C(O)(C)C)/C=C/c1ccccc1 InChI=1S/C44H50O14/c1-24-31(56-34(49)20-19-29-15-11-9-12-16-29)22-43(41(6,7)51)35(24)36(57-40(50)30-17-13-10-14-18-30)38(54-26(3)46)42(8)32(53-25(2)45)21-33-44(23-52-33,58-28(5)48)37(42)39(43)55-27(4)47/h9-20,31-33,36-39,51H,21-23H2,1-8H3/b20-19+/t31-,32- 802.32 9987911 CHEMBL338242 BXGC0046658 gamma-Tocopherol C28H48O2 QUEDXNHFTDJVIY-DQCZWYHMSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 (2R)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol 416.37 92729 CHEMBL2151591 BXGC0046659 lupalbigenin C25H26O5 HTAZIHDXIUPDQP-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one 406.18 10001388 CHEMBL463936 BXGC0046660 ginkgolide A C20H24O9 FPUXKXIZEIDQKW-DHAJINMISA-N O=C1O[C@@H]2[C@@]([C@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)C[C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8-,9+,10-,11-,15?,17?,18?,19+,20+/m0/s1 408.14 45358009 BXGC0046661 noscapine C22H23NO7 AKNNEGZIBPJZJG-QNSVNVJESA-N COc1ccc2c(c1OC)C(=O)OC2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18?/m1/s1 6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one 413.15 19728 BXGC0046662 sulfurein C21H20O10 MEHCTOVFPFJFEW-LTEMJKMTSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/b15-6-/t16-,18-,19+,20-,21-/m1/s1 (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one 432.11 10071442 CHEMBL491695 BXGC0046663 MB-3 C9H12O4 SRQUTZJZABSZRQ-RQJHMYQMSA-N CCC[C@H]1OC(=O)C(=C)[C@@H]1C(=O)O InChI=1S/C9H12O4/c1-3-4-6-7(8(10)11)5(2)9(12)13-6/h6-7H,2-4H2,1H3,(H,10,11)/t6-,7+/m1/s1 (2R,3S)-4-methylidene-5-oxo-2-propyloxolane-3-carboxylic acid 184.07 21579153 CHEMBL217676 BXGC0046664 arbutin C12H16O7 BJRNKVDFDLYUGJ-LZQZFOIKSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10-,11-,12-/m1/s1 (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol 272.09 7576924 BXGC0046665 12-Hydroxycorynoline C21H21NO6 TXNTUVMTISSRLP-VCYXJBJXSA-N OC1c2cc3OCOc3cc2[C@@H]2[C@@]([C@H]1O)(C)c1ccc3c(c1CN2C)OCO3 InChI=1S/C21H21NO6/c1-21-13-3-4-14-18(28-9-25-14)12(13)7-22(2)19(21)11-6-16-15(26-8-27-16)5-10(11)17(23)20(21)24/h3-6,17,19-20,23-24H,7-9H2,1-2H3/t17?,19-,20+,21-/m1/s1 383.14 101806253 BXGC0046666 schkuhrin I C22H28O8 XYPJAWWDSQFSQA-RTZOPMFNSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C)\CO InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19+,20+/m0/s1 [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate 420.18 5281471 CHEMBL4168503 BXGC0046667 n.a C28H47NO6 XPLAXRSHXHPUNS-ZWOFWLLTSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@H]3CC[C@]34[C@]2(O)CC[C@@H]4[C@@](OC3)(C)O)C)O[C@@H]([C@H]1N)C InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16-,17+,18+,19-,20-,21-,22-,23+,24-,25+,26+,27+,28+/m1/s1 493.34 BXGC0046668 n.a C63H100O34 VYEWIRJHCKDWGT-GNXJYREKSA-N OCC1(CO)[C@H](O[C@H]2O[C@H](O[C@@H]3O[C@H](O)[C@H]([C@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H](O)C[C@]2([C@H]1CC[C@]1([C@H]2CC=C2[C@]1(C)C[C@@H](O)[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@H]1O)OC( InChI=1S/C63H100O34/c1-23-42(90-49-40(79)43(29(70)18-85-49)91-55-46(81)62(84,21-66)22-87-55)44(89-24(2)67)41(80)53(88-23)92-45-33(72)28(69)17-86-54(45)97-56(83)63-13-12-57(3,4)14-26(63)25-8-9-30-58(5)15-27(68)47(61(19-64,20-65)31(58)10-11-59(30,6)60(25,7) 1400.61 BXGC0046669 n.a C20H28O5 FHXRMLOJHBNIFY-NXPWRIFJSA-N OO[C@]1(C)CC/C=C(\C)/C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]2[C@@](C/C=C/1)(C)O2 InChI=1S/C20H28O5/c1-13-7-5-8-19(3,25-22)9-6-10-20(4)17(24-20)12-15-14(2)18(21)23-16(15)11-13/h6-7,9,15-17,22H,2,5,8,10-12H2,1,3-4H3/b9-6+,13-7+/t15-,16+,17+,19-,20+/m1/s1 348.19 BXGC0046670 13-epi-Manoyl oxide-18-oic acid C20H32O3 POQLUTMXUBSNEN-BRGLROSXSA-N C=C[C@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)/t14-,15-,17-,18+,19-,20-/m1/s1 (3S,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid 320.24 44575334 CHEMBL519783 BXGC0046671 kuwanol E C39H38O9 HGFWVFTZYRJFRI-LJBAAKLNSA-N CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1O)O)C)c1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O)C InChI=1S/C39H38O9/c1-20(2)4-10-27-31(42)13-12-28(38(27)47)39(48)36-29(26-11-9-25(41)19-33(26)44)14-21(3)15-30(36)37-34(45)16-22(17-35(37)46)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,29-30,36,40-47H,10,14H2,1-3H3/b6-5+/t29-,30+,36-/m0/s1 [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1S,2R,6R)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone 650.25 101685339 BXGC0046672 n.a C26H28O17 SQCSCAWRXKPACJ-HHPVNOBWSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O17/c27-6-13-15(31)17(33)20(36)25(41-13)39-8-4-11(30)14-12(5-8)40-22(7-1-2-9(28)10(29)3-7)23(16(14)32)42-26-21(37)18(34)19(35)24(38)43-26/h1-5,13,15,17-21,24-31,33-38H,6H2/t13-,15+,17-,18-,19-,20-,21-,24-,25+,26-/m1/s1 612.13 BXGC0046673 Taccalonolide J C34H44O13 HLKOGABKYAJUAW-UHFFFAOYSA-N CC(=O)OC1C(OC(=O)C)C2C(C3C1(C)C1C(C)C=C4C(C1C3O)(C)C(C)(O)C(=O)O4)C(=O)C(C1C2(C)C(OC(=O)C)C2OC2C1)O InChI=1S/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)20(25(22)40)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(38)24(18)39)10-16-26(46-16)28(31)44-13(3)36/h9,11,15-16,18-23,25-29,38,40,42H,10H2,1-8H3 660.28 5321588 BXGC0046674 cis-2-Heptene C7H14 OTTZHAVKAVGASB-HYXAFXHYSA-N CCCC/C=C\C InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3- (Z)-hept-2-ene 98.11 643836 BXGC0046675 Rishitin C14H22O2 LCKWDEKQSCSGBU-UHFFFAOYSA-N CC(=C)C1CCC2=CC(C(C(C2C1)C)O)O InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12-16H,1,4-6H2,2-3H3 1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydronaphthalene-2,3-diol 222.16 5743537 BXGC0046676 n.a C15H25NO5 OMMHYUSJYAJBDU-XTWPYSKKSA-N OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@@H](O)C)(C(C)C)O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1 299.17 BXGC0046677 n.a C23H34O5 CDMVQQAHEQVSMF-MINMNCFMSA-N OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16-,17+,18+,19+,21+,22+,23-/m0/s1 390.24 BXGC0046678 Micropubescin C15H14O4 JNSXMHXBHMBHCB-UHFFFAOYSA-N COc1ccc2c(c1C(=O)CC(=C)C)oc(=O)cc2 InChI=1S/C15H14O4/c1-9(2)8-11(16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-7H,1,8H2,2-3H3 7-methoxy-8-(3-methylbut-3-enoyl)chromen-2-one 258.09 14185882 BXGC0046679 10'(Z),13'(E)-heptadecadienylhydroquinone C23H36O2 ZFBPWHPPYONXTQ-HTKRNXBHSA-N CCC/C=C/C/C=C\CCCCCCCCCc1cc(O)ccc1O InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h4-5,7-8,18-20,24-25H,2-3,6,9-17H2,1H3/b5-4+,8-7- 2-[(10Z,13E)-heptadeca-10,13-dienyl]benzene-1,4-diol 344.27 10991557 CHEMBL464639 BXGC0046680 hongdoushan C C27H42O6 JHDROULESJIQAM-QVPXOSEDSA-N CC[C@@H](C(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@@H](O)CC[C@]1(C[C@@H]2O)C)(C)C)C)C InChI=1S/C27H42O6/c1-9-14(2)25(31)33-20-12-15(3)21-19(30)13-27(8)11-10-18(29)16(4)22(27)24(32-17(5)28)23(20)26(21,6)7/h14,18-20,22-24,29-30H,4,9-13H2,1-3,5-8H3/t14-,18-,19-,20-,22-,23-,24-,27-/m0/s1 462.3 10994212 CHEMBL464659 BXGC0046681 Ponasterone A C27H44O6 PJYYBCXMCWDUAZ-KPOJPISGSA-N CC(CC[C@H]([C@@](C1CC[C@@]2([C@]1(C)CCC1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16?,18-,20+,21-,22?,23+,24+,25+,26+,27+/m0/s1 (2S,3R,5R,10R,13R,14S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 464.31 44143975 CHEMBL1881624 BXGC0046682 n.a C28H38N8O5 FCINNGNGQHGDFW-ZJMXWNGMSA-N NC(=N)NCCCCN=C(/C=C/c1cc(O)c2c(c1)[C@@H](C(=NCCCCNC(=N)N)O)[C@H](O2)c1ccc(cc1)O)O InChI=1S/C28H38N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,37-38H,1-4,11-14H2,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)/b10-5+/t23-,24-/m1/s1 566.3 BXGC0046683 2-(beta-D-Glucopyranosyloxy)-1-(4-hydroxy-3-methoxyphenyl)ethanone C15H20O9 LSHBVEKPESRSHY-UXXRCYHCSA-N OC[C@H]1O[C@@H](OCC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O9/c1-22-10-4-7(2-3-8(10)17)9(18)6-23-15-14(21)13(20)12(19)11(5-16)24-15/h2-4,11-17,19-21H,5-6H2,1H3/t11-,12-,13+,14-,15-/m1/s1 1-(4-hydroxy-3-methoxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone 344.11 101992980 BXGC0046684 2,2,4,6,6-pentamethylheptane C12H26 VKPSKYDESGTTFR-UHFFFAOYSA-N CC(CC(C)(C)C)CC(C)(C)C InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3 2,2,4,6,6-pentamethylheptane 170.2 26058 BXGC0046685 germacrene A C15H24 XMRKUJJDDKYUHV-DFSVIBJJSA-N C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C)/C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1 (1E,5E,8R)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene 204.19 9548705 BXGC0046686 Kaurane-7beta,16,17-triol C20H34O3 PVLZQLBPEVSLOY-XKBPDVHJSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)C(C)(C)CCC1)C InChI=1S/C20H34O3/c1-17(2)7-4-8-18(3)14-6-5-13-10-19(14,11-20(13,23)12-21)16(22)9-15(17)18/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15-,16+,18+,19-,20+/m1/s1 322.25 101676167 BXGC0046687 Iristectorin B C23H24O12 XVNKSNSGLVWSFS-ZTATXHNCSA-N OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-12-5-9(3-4-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1 5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 5318487 CHEMBL476291 BXGC0046688 Cylindrocyclophane C C36H56O5 MKFOXUCAURYWKB-QAKYITFQSA-N CCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H](Cc2cc(c1c(O)c2)O)C)CCCC InChI=1S/C36H56O5/c1-5-7-15-27-18-12-10-14-25(4)36(41)29-22-32(39)35(33(40)23-29)28(16-8-6-2)17-11-9-13-24(3)19-26-20-30(37)34(27)31(38)21-26/h20-25,27-28,36-41H,5-19H2,1-4H3/t24-,25-,27-,28-,36+/m0/s1 568.41 49866350 CHEMBL1224867 BXGC0046689 n.a C49H78O19 GEVMJQNYYOAEFN-CTABRVJVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=C[C@H]([C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CCC(=O)C5(C)C)OC)[C@@H]4CC([C@@H](C3)O)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C49H78O19/c1-21-30(53)32(55)35(58)41(64-21)67-38-25(19-50)65-40(37(60)34(38)57)63-20-26-31(54)33(56)36(59)42(66-26)68-43(61)49-15-14-47(7)22(23(49)17-44(2,3)29(52)18-49)16-24(62-9)39-46(6)12-11-28(51)45(4,5)27(46)10-13-48(39,47)8/h16,21,23-27,29- 970.51 BXGC0046690 8-Epihelenalin C15H18O4 ZVLOPMNVFLSSAA-GSNHZRAGSA-N C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1 (3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione 262.12 10400473 CHEMBL1911137 BXGC0046691 1,5-dideoxy-1,5-imino-L-lyxitol C5H11NO3 RMCNETIHECSPMZ-IMJSIDKUSA-N OC1[C@@H](O)CNC[C@@H]1O InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4-/m0/s1 (3S,5S)-piperidine-3,4,5-triol 133.07 10080444 BXGC0046692 Methyl-5,7-dihydroxy-2(Z)-octenoate C9H16O4 BDDVHVHAPPZGRH-UPULXCRASA-N COC(=O)/C=C/C[C@@H](C[C@H](O)C)O InChI=1S/C9H16O4/c1-7(10)6-8(11)4-3-5-9(12)13-2/h3,5,7-8,10-11H,4,6H2,1-2H3/b5-3+/t7-,8+/m1/s1 methyl (E,5S,7R)-5,7-dihydroxyoct-2-enoate 188.1 11687023 BXGC0046693 Methyl eichlerianate C31H52O4 TWFMQZXDUHCZFN-GVEJJQTFSA-N COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C(=C)C InChI=1S/C31H52O4/c1-20(2)21-12-18-30(7)24(28(21,5)16-15-26(32)34-9)11-10-22-23(13-17-29(22,30)6)31(8)19-14-25(35-31)27(3,4)33/h21-25,33H,1,10-19H2,2-9H3/t21-,22+,23-,24+,25-,28-,29+,30+,31-/m0/s1 methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate 488.39 76313960 CHEMBL3109456 BXGC0046694 (2S,5S,7S)-10-Dechlorodysideathiazole C13H17Cl5N2OS UITZQFPPPVQMTF-CIUDSAMLSA-N OC(=N[C@H](c1nccs1)C[C@@H](C(Cl)(Cl)Cl)C)C[C@@H](C(Cl)Cl)C InChI=1S/C13H17Cl5N2OS/c1-7(11(14)15)5-10(21)20-9(12-19-3-4-22-12)6-8(2)13(16,17)18/h3-4,7-9,11H,5-6H2,1-2H3,(H,20,21)/t7-,8-,9-/m0/s1 (3S)-4,4-dichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide 423.95 101657396 BXGC0046695 Nardoguaianone A C15H22O4 BDBRZURCDWHOCK-KYQLBWAOSA-N C[C@@H]1CC(=O)C2=C1[C@H](O)[C@@]1(CC[C@@]2(C)OO1)C(C)C InChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13+,14-,15-/m1/s1 266.15 10445631 BXGC0046696 Rhamnose C6H12O5 SHZGCJCMOBCMKK-JFNONXLTSA-N O[C@H]1[C@H](C)OC([C@@H]([C@@H]1O)O)O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 (3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol 164.07 25310 BXGC0046697 cis-eicosenoic acid C20H38O2 FIKTURVKRGQNQD-HNENSFHCSA-N CCCCCCCCCCCCCCCCC/C=C\C(=O)O InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/b19-18- (Z)-icos-2-enoic acid 310.29 46234793 BXGC0046698 n.a C21H22O5 UGNIYZZWAOLMLH-QDTKCAEZSA-N COC1=C[C@@H]2OC(C)(C)C=C[C@H]2C(=C1C(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C21H22O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,15,17,22,24H,1-3H3/b9-6+/t15-,17+/m1/s1 354.15 BXGC0046699 2-(4-Cyclohexylphenoxy)ethanol C14H20O2 CPWZXPYBVCANNT-UHFFFAOYSA-N OCCOc1ccc(cc1)C1CCCCC1 InChI=1S/C14H20O2/c15-10-11-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11H2 2-(4-cyclohexylphenoxy)ethanol 220.15 160168 BXGC0046700 Isophorol C9H16O LDRWAWZXDDBHTG-UHFFFAOYSA-N CC1=CC(O)CC(C1)(C)C InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h4,8,10H,5-6H2,1-3H3 3,5,5-trimethylcyclohex-2-en-1-ol 140.12 79016 CHEMBL3182691 BXGC0046701 platanoside C39H32O14 HKZIBACORRUGAC-MJMIYZAHSA-N Oc1ccc(cc1)/C=C/C(=O)OC1[C@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H](OC([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7+/t20?,33-,36?,38-,39-/m0/s1 [(2S,3S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 724.18 44258960 BXGC0046702 sugikurojin C C40H56O4 JZYNFCPCWFSNOL-LXBJXQDPSA-N CC(c1cc2[C@@H]3O[C@H]4[C@H](O[C@@H]3[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)c1cc(C(C)C)c(cc1[C@@]1([C@@H]4C(C)(C)CCC1)C)O)C InChI=1S/C40H56O4/c1-21(2)23-17-25-27(19-29(23)41)39(9)15-11-13-37(5,6)35(39)33-31(25)43-34-32(44-33)26-18-24(22(3)4)30(42)20-28(26)40(10)16-12-14-38(7,8)36(34)40/h17-22,31-36,41-42H,11-16H2,1-10H3/t31-,32+,33-,34-,35-,36-,39+,40+/m0/s1 600.42 101334078 BXGC0046703 n.a C28H50O5 HDFRSFHKPZDWHE-XCTAJFNBSA-N O[C@@H]1CC[C@]2([C@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](CC[C@](C(O)(C)C)(O)C)C)C)O)C InChI=1S/C28H50O5/c1-16(9-12-27(5,33)25(2,3)32)19-7-8-20-24-21(15-23(31)28(19,20)6)26(4)11-10-18(29)13-17(26)14-22(24)30/h16-24,29-33H,7-15H2,1-6H3/t16-,17+,18+,19+,20-,21-,22+,23-,24-,26-,27+,28+/m0/s1 466.37 BXGC0046704 Tabanone C13H18O CBQXHTWJSZXYSK-DVIJZSFDSA-N C/C=C/C=C/1\C(=CC(=O)CC1(C)C)C InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7+ (4Z)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one 190.14 6437599 BXGC0046705 Homocapsaicin I C19H29NO3 JZNZUOZRIWOBGG-FNORWQNLSA-N COc1cc(CN=C(CCCC/C=C/CC(C)C)O)ccc1O InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h5,7,11-13,15,21H,4,6,8-10,14H2,1-3H3,(H,20,22)/b7-5+ (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-6-enamide 319.21 71448975 BXGC0046706 1-Acetoxy-5-deacetylbaccatin I C32H44O14 YUGIEMWECOIFRK-MBMCFSISSA-N CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](OC(=O)C)[C@@H]3[C@]4(OC4)[C@@H](O)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32+/m0/s1 652.27 102004901 BXGC0046707 n.a C29H40O6 FUIYHMIILZPRHG-BRHBCIECSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2(C1=CC(=O)C(=C2C(=O)O)C(=O)C)C)OC(=O)C)C)C InChI=1S/C29H40O6/c1-8-26(4)11-9-12-27(5)19(26)10-13-28(6)20(27)15-22(35-17(3)31)29(7)21(28)14-18(32)23(16(2)30)24(29)25(33)34/h14,19-20,22H,8-13,15H2,1-7H3,(H,33,34)/t19-,20+,22-,26-,27-,28+,29+/m0/s1 484.28 BXGC0046708 n.a C20H28O3 LHVAYZLTQASYCO-YTXYEVPYSA-N O=CC1=C[C@H](OC(=O)C1)[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H28O3/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)23-15/h10,12,15-16,18H,1,5-9,11H2,2-4H3/t15-,16-,18+,20-/m0/s1 316.2 BXGC0046709 valoneaic acid dilactone C21H10O13 ZYZPGZHXYUSFMM-UHFFFAOYSA-N Oc1c(O)c(cc(c1O)C(=O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O InChI=1S/C21H10O13/c22-7-1-4-10-11-5(21(31)33-17(10)13(7)24)2-9(15(26)18(11)34-20(4)30)32-8-3-6(19(28)29)12(23)16(27)14(8)25/h1-3,22-27H,(H,28,29) 470.01 101156920 BXGC0046710 Dulcidiol C27H38O4 GRHQTTJLYWYUIY-MMIHEUQKSA-N OC[C@]1(C)CCC[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@]32CC[C@](C3)([C@H](C1)O)C)C InChI=1S/C27H38O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-22,28-29H,7,10-17H2,1-3H3/t19-,20+,21-,22-,24+,25-,26-,27-/m0/s1 426.28 11826069 CHEMBL453808 BXGC0046711 trans-3-Methylcyclohexanol C7H14O HTSABYAWKQAHBT-BQBZGAKWSA-N C[C@H]1CCC[C@@H](C1)O InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7-/m0/s1 (1S,3S)-3-methylcyclohexan-1-ol 114.1 642633 BXGC0046712 n.a C20H30O2 VPJVJMGXZXEERF-GBDDUDKMSA-N O=C/C/1=C/[C@@H]2[C@H](C2(C)C)CC/C(=C/CC/C(=C/C[C@@H]1O)/C)/C InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12-13,17-19,22H,5,7-8,10-11H2,1-4H3/b14-6+,15-9+,16-12-/t17-,18-,19+/m1/s1 302.22 BXGC0046713 1-(Hydroxymethyl)-beta-carboline C12H10N2O XKCXIUDPGSNQIQ-UHFFFAOYSA-N OCc1nccc2c1[nH]c1c2cccc1 InChI=1S/C12H10N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,14-15H,7H2 9H-pyrido[3,4-b]indol-1-ylmethanol 198.08 5318284 CHEMBL3400674 BXGC0046714 calliterpenone C20H32O3 MPDUJZZNNBJFAB-NBUFYSGYSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14+,15-,18+,19+,20+/m1/s1 320.24 11616742 BXGC0046715 stigmasta-5,22-dien-3-ol C29H48O HCXVJBMSMIARIN-CMDGGOBGSA-N CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+ 17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5364569 BXGC0046716 Miraxanthin II C13H14N2O8 YHGOPYILBIAFGW-HSIFCZRMSA-N OC(=O)CC(C(=O)O)/N=C/C=C/1\CC(NC(=C1)C(=O)O)C(=O)O InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,14-2+ 2-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]azaniumyl-4-hydroxy-4-oxobutanoate 326.08 22524383 BXGC0046717 8-(2,5-dimethylanilino)naphthalene-1,2-dione C18H15NO2 AYUZCCIJHYEPCB-UHFFFAOYSA-N Cc1ccc(c(c1)Nc1cccc2c1C(=O)C(=O)C=C2)C InChI=1S/C18H15NO2/c1-11-6-7-12(2)15(10-11)19-14-5-3-4-13-8-9-16(20)18(21)17(13)14/h3-10,19H,1-2H3 8-(2,5-dimethylanilino)naphthalene-1,2-dione 277.11 624013 BXGC0046718 Acicerone C17H12O6 WKFSLLANSCHECV-UHFFFAOYSA-N COc1cc2occ(c(=O)c2cc1O)c1ccc2c(c1)OCO2 InChI=1S/C17H12O6/c1-20-15-6-14-10(5-12(15)18)17(19)11(7-21-14)9-2-3-13-16(4-9)23-8-22-13/h2-7,18H,8H2,1H3 3-(1,3-benzodioxol-5-yl)-6-hydroxy-7-methoxychromen-4-one 312.06 24721438 BXGC0046719 aescuflavoside A C33H40O21 LXYLKQLCIVSEGM-JJYGYPTRSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O21/c1-47-14-3-2-10(4-15(14)50-32-27(46)24(43)21(40)17(7-34)51-32)28-29(23(42)19-12(37)5-11(36)6-16(19)49-28)53-33-30(25(44)22(41)18(8-35)52-33)54-31-26(45)20(39)13(38)9-48-31/h2-6,13,17-18,20-22,24-27,30-41,43-46H,7-9H2,1H3/t13-,17-,18-,20 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 772.21 21578027 CHEMBL508039 BXGC0046720 Loganin C17H26O10 AMBQHHVBBHTQBF-PTGPOGFDSA-N OCC1OC(O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)OC)C(C(C1O)O)O InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10?,11+,12?,13?,14?,16-,17?/m0/s1 methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 390.15 354446 CHEMBL2135791 BXGC0046721 CHUSHIZISINS B C19H22O6 YCPLFSHHVNUIPO-KTBRJVSMSA-N OC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@H](c1ccc(cc1)O)O)CO InChI=1S/C19H22O6/c1-24-17-11-13(3-2-10-20)4-9-16(17)25-18(12-21)19(23)14-5-7-15(22)8-6-14/h2-9,11,18-23H,10,12H2,1H3/b3-2+/t18-,19+/m1/s1 (1S,2R)-1-(4-hydroxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol 346.14 45272288 CHEMBL551564 BXGC0046722 Hyphenrone D C38H48O5 FPHBKYRPWQOBBF-PPXCZVBLSA-N CC(=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@](C2=O)(C(=O)[C@]23[C@]1(C)CC[C@@H]3C(c1c(C2=O)cccc1)(C)C)CC=C(C)C)C InChI=1S/C38H48O5/c1-23(2)14-15-26-22-36(20-16-24(3)4)31(40)37(43-33(36)42,21-17-25(5)6)32(41)38-29(18-19-35(26,38)9)34(7,8)28-13-11-10-12-27(28)30(38)39/h10-14,16-17,26,29H,15,18-22H2,1-9H3/t26-,29+,35+,36+,37+,38+/m0/s1 584.35 102129929 CHEMBL3581571 BXGC0046723 n.a C14H16O2 LLPPZAOWAGVIIJ-UHFFFAOYSA-N OCCc1c(C)cc2c(c1C)C(=O)C(=C2)C InChI=1S/C14H16O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6-7,15H,4-5H2,1-3H3 6-(2-hydroxyethyl)-2,5,7-trimethylinden-1-one 216.12 15674624 BXGC0046724 Uvarigrin C37H68O6 ADPAPZVYVYEBGS-SZHFHKCNSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](C[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H68O6/c1-3-4-5-6-7-8-13-16-19-22-25-33(39)35-26-27-36(43-35)34(40)29-32(38)24-21-18-15-12-10-9-11-14-17-20-23-31-28-30(2)42-37(31)41/h28,30,32-36,38-40H,3-27,29H2,1-2H3/t30-,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(13R,15R)-13,15-dihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one 608.5 10008858 BXGC0046725 6',7'-Dihydroxybergamottin C21H24O6 IXZUPBUEKFXTSD-INMULRNOSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CC[C@H](C(O)(C)C)O InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1 4-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one 372.16 12082365 50310824 CHEMBL1079119 BXGC0046726 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-OOHPMXMZSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2O)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)C2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9?,10?,11+,15+,17?,18?,19-,20-/m1/s1 424.14 441294 BXGC0046727 Taxuspine V C30H42O13 KLIDFAOXPCGARX-IVYORAKTSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(OC4)[C@@H](O)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,21(40-15(3)32)10-20(36)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1 610.26 5321763 BXGC0046728 triptoquinone A C20H24O4 PDPFWAJAYGLYHD-YWZLYKJASA-N O=C1C=C(C(C)C)C(=O)C2=C1[C@@]1(C)CCC(=C([C@@H]1CC2)C)C(=O)O InChI=1S/C20H24O4/c1-10(2)14-9-16(21)17-13(18(14)22)5-6-15-11(3)12(19(23)24)7-8-20(15,17)4/h9-10,15H,5-8H2,1-4H3,(H,23,24)/t15-,20-/m0/s1 (4aS,10aS)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid 328.17 132524 CHEMBL3797679 BXGC0046729 Elemol C15H26O GFJIQNADMLPFOW-ILWWEHDPSA-N C=C[C@]1(C)CC[C@H](CC1C(=C)C)C(O)(C)C InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13?,15-/m1/s1 2-[(1R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol 222.2 6429032 BXGC0046730 (2S)-5,7-Dihydroxy-8-methyl-6-prenylflavanone C21H22O4 BMEJCGKQLXCIJC-KRWDZBQOSA-N CC(=CCc1c(O)c(C)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)C InChI=1S/C21H22O4/c1-12(2)9-10-15-19(23)13(3)21-18(20(15)24)16(22)11-17(25-21)14-7-5-4-6-8-14/h4-9,17,23-24H,10-11H2,1-3H3/t17-/m0/s1 (2S)-5,7-dihydroxy-8-methyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 338.15 179806 BXGC0046731 Longicyclene C15H24 WCEIQUQVIOGRBF-YTDSDZJUSA-N CC1(C)CCC[C@]2([C@H]3[C@@H]1[C@H]1[C@H]([C@]21C)C3)C InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,14+,15+/m1/s1 204.19 71311545 BXGC0046732 OBLONGIXANTHONE C C29H34O6 OXPFVHBUHXXECD-WOJGMQOQSA-N COc1cc(O)c2c(c1C/C=C(/CCC=C(C)C)\C)oc1c(c2=O)c(CC=C(C)C)cc(c1O)O InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-23(34-6)15-21(30)25-27(33)24-19(12-10-17(3)4)14-22(31)26(32)29(24)35-28(20)25/h8,10-11,14-15,30-32H,7,9,12-13H2,1-6H3/b18-11+ 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one 478.24 25209204 CHEMBL564269 BXGC0046733 n.a C21H22O6 KRZULWISCLYGBT-IBGZPJMESA-N COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2=O)c1ccc(cc1O)O InChI=1S/C21H22O6/c1-11(2)4-6-14-18(26-3)9-16(24)20-17(25)10-19(27-21(14)20)13-7-5-12(22)8-15(13)23/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1 370.14 BXGC0046734 n.a C38H63BrN4O9 XFJWITCKHVUBEG-IWLBGJCDSA-N BrC#CCCC[C@H]([C@H](C(=N[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1CCC[C@H]1C(=O)N([C@H](C(=O)OCC)C(C)C)C)C(C)C)C(C)C)C)C(C)C)O)C)O InChI=1S/C38H63BrN4O9/c1-13-51-37(49)30(23(4)5)41(11)34(46)27-18-17-21-43(27)36(48)32(25(8)9)52-38(50)31(24(6)7)42(12)35(47)29(22(2)3)40-33(45)26(10)28(44)19-15-14-16-20-39/h22-32,44H,13-15,17-19,21H2,1-12H3,(H,40,45)/t26-,27+,28-,29-,30+,31+,32-/m1/s1 798.38 BXGC0046735 2,2,4,4-Tetramethyloctane C12H26 TYUFTNSABIBNRY-UHFFFAOYSA-N CCCCC(CC(C)(C)C)(C)C InChI=1S/C12H26/c1-7-8-9-12(5,6)10-11(2,3)4/h7-10H2,1-6H3 2,2,4,4-tetramethyloctane 170.2 182333 BXGC0046736 n.a C24H42N2 ZUKZAQFFEBCYLE-CJQQCJHCSA-N CN([C@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC[C@]23[C@@H]1CC[C@@H]3[C@@H](N(C2)C)C)C)C InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21+,22+,23-,24-/m0/s1 358.33 BXGC0046737 Berbamine C37H40N2O6 DFOCUWZXJBAUSQ-URLMMPGGSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4O)cc1)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 608.29 275182 50241654 CHEMBL504323 BXGC0046738 (1R,3E,7E,11S,12S)-3,7,18-Dolabellatriene C20H32 KZHMFCYCMBPVGZ-JFZLUAFOSA-N C/C/1=C\C[C@@]2(C)CC[C@@H]([C@@H]2CC/C(=C/CC1)/C)C(=C)C InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,18-19H,1,6,8-10,12-14H2,2-5H3/b16-7+,17-11+/t18-,19+,20+/m1/s1 (1S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene 272.25 51039832 CHEMBL1689074 BXGC0046739 fertaric acid C14H14O9 XIWXUSFCUBAMFH-HWKANZROSA-N COc1cc(/C=C/C(=O)OC(C(C(=O)O)O)C(=O)O)ccc1O InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+ 2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid 326.06 22298372 BXGC0046740 leucine C8H17NO2 FZLYRJBAUQHHIH-ZETCQYMHSA-N CC(C[C@@H](C(=O)O)N(C)C)C InChI=1S/C8H17NO2/c1-6(2)5-7(8(10)11)9(3)4/h6-7H,5H2,1-4H3,(H,10,11)/t7-/m0/s1 (2S)-2-(dimethylamino)-4-methylpentanoic acid 159.13 11658330 BXGC0046741 cudranone C19H20O5 PPLJPJXZLUVDGT-UHFFFAOYSA-N COc1cc(O)c(c(c1)O)C(=O)c1cccc(c1CC=C(C)C)O InChI=1S/C19H20O5/c1-11(2)7-8-13-14(5-4-6-15(13)20)19(23)18-16(21)9-12(24-3)10-17(18)22/h4-7,9-10,20-22H,8H2,1-3H3 (2,6-dihydroxy-4-methoxyphenyl)-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]methanone 328.13 191694 CHEMBL513610 BXGC0046742 3-Oxo-22alpha-hydroxyurs-12-ene-27,28-dioic acid C30H44O6 UYBXAQMZXHETFV-ZPPUMIHBSA-N C[C@@H]1C[C@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O InChI=1S/C30H44O6/c1-16-15-22(32)29(24(33)34)13-14-30(25(35)36)18(23(29)17(16)2)7-8-20-27(5)11-10-21(31)26(3,4)19(27)9-12-28(20,30)6/h7,16-17,19-20,22-23,32H,8-15H2,1-6H3,(H,33,34)(H,35,36)/t16-,17+,19+,20-,22+,23+,27+,28-,29-,30-/m1/s1 (1S,2R,4S,4aS,6aR,6aR,6bR,8aR,12aR,14bS)-4-hydroxy-1,2,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid 500.31 102480385 BXGC0046743 4-Chlorobutyrophenone C10H11ClO GHEFQKHLHFXSBR-UHFFFAOYSA-N ClCCCC(=O)c1ccccc1 InChI=1S/C10H11ClO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 4-chloro-1-phenylbutan-1-one 182.05 253533 BXGC0046744 DIHYDROMORIN C15H12O7 QIWOFDHUQPJCJF-LSDHHAIUSA-N Oc1ccc(c(c1)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C15H12O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,14-19,21H/t14-,15+/m0/s1 (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 5458714 CHEMBL463453 BXGC0046745 Vilmorrianine C C35H49NO9 LYUPEIXJYAJCHL-BYOJBDNCSA-N COC[C@]12CCC(C34[C@@H]2C(OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@H]4CC(C2OC(=O)c2ccc(cc2)OC)[C@H](C1)OC)OC(=O)C)OC InChI=1S/C35H49NO9/c1-8-36-17-33(18-39-3)14-13-25(42-6)35-23-15-22-24(41-5)16-34(45-19(2)37,27(31(35)36)29(43-7)30(33)35)26(23)28(22)44-32(38)20-9-11-21(40-4)12-10-20/h9-12,22-31H,8,13-18H2,1-7H3/t22?,23-,24+,25?,26-,27?,28?,29?,30-,31?,33+,34-,35?/m1/s1 627.34 5315214 BXGC0046746 hirsutenol A C15H20O3 JDNHHSVZZOCUOM-WCBQKTFOSA-N O=C1C[C@H]2[C@]([C@H]1C)(C)C1=C(C2)C(=O)C([C@@H]1O)(C)C InChI=1S/C15H20O3/c1-7-10(16)6-8-5-9-11(15(7,8)4)13(18)14(2,3)12(9)17/h7-8,13,18H,5-6H2,1-4H3/t7-,8-,13+,15+/m0/s1 (3R,3aS,4R,7aS)-4-hydroxy-3,3a,5,5-tetramethyl-3,4,7,7a-tetrahydro-1H-cyclopenta[a]pentalene-2,6-dione 248.14 636776 BXGC0046747 cimicifugoside C37H54O11 XUJMHSCMPCZWOV-NVJMOZEJSA-N CC(=O)O[C@H]1CC23C[C@]43CCC(C(C4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC3(O[C@H]1C2)OC(C1(C3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21?,23?,24+,25+,26+ 674.37 128327 BXGC0046748 Aristol-9-en-1-ol C15H24O CSUIUQRZISBPSM-PYISLEMLSA-N O[C@H]1CC[C@H]([C@]2(C1=CC[C@@H]1[C@H]2C1(C)C)C)C InChI=1S/C15H24O/c1-9-5-8-12(16)10-6-7-11-13(14(11,2)3)15(9,10)4/h6,9,11-13,16H,5,7-8H2,1-4H3/t9-,11-,12+,13+,15+/m1/s1 (1aR,4S,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalen-4-ol 220.18 21159118 BXGC0046749 Cycloeucalenol C30H50O HUNLTIZKNQDZEI-PGFZVWMDSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1 426.39 101690 CHEMBL225634 BXGC0046750 nomilin C28H34O9 KPDOJFFZKAUIOE-ZUDUQEJMSA-N CC(=O)O[C@@H]1CC(=O)OC(C2[C@@]1(C)C1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16?,17?,19-,21+,22-,25+,26-,27+,28-/m1/s1 514.22 6710776 BXGC0046751 acinospesigenin A C32H50O6 JJFCAFYUQNMBBV-PGHFESOESA-N OC[C@]1(C)[C@H](CC[C@]2(C1CC[C@@]1(C2[C@H](O)C[C@@]2(C1=CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)C)OC(=O)C InChI=1S/C32H50O6/c1-19(34)38-24-10-12-29(5)22(31(24,7)18-33)8-11-28(4)21-9-13-32(26(36)37)15-14-27(2,3)17-23(32)30(21,6)16-20(35)25(28)29/h9,20,22-25,33,35H,8,10-18H2,1-7H3,(H,36,37)/t20-,22?,23+,24+,25?,28+,29+,30-,31+,32-/m1/s1 (4aS,6bR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid 530.36 42608289 BXGC0046752 (1' R,5' R)-5-(5-Carboxymethyl-2-Oxocyclopentyl)-3 Z-Pentenylbeta-D-(6-O-Galloyl)Glucopyranoside C25H32O13 YNGJOPKAULIOQY-QUZKLYMESA-N OC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H32O13/c26-15-6-5-12(10-19(29)30)14(15)4-2-1-3-7-36-25-23(34)22(33)21(32)18(38-25)11-37-24(35)13-8-16(27)20(31)17(28)9-13/h1-2,8-9,12,14,18,21-23,25,27-28,31-34H,3-7,10-11H2,(H,29,30)/b2-1-/t12-,14-,18-,21-,22+,23-,25-/m1/s1 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid 540.18 24879474 CHEMBL463850 BXGC0046753 n.a C28H32O17 MLOJYABWNDVJMG-JMQGSJJJSA-N COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O17/c1-8-16(32)20(36)22(38)27(42-8)41-7-14-17(33)21(37)23(39)28(44-14)45-26-19(35)15-13(6-12(31)25(40-2)18(15)34)43-24(26)9-3-4-10(29)11(30)5-9/h3-6,8,14,16-17,20-23,27-34,36-39H,7H2,1-2H3/t8-,14+,16-,17+,20+,21-,22+,23+,27+,28+/m0/s1 640.16 BXGC0046754 3,4-di-O-caffeoylquinic acid C25H24O12 UFCLZKMFXSILNL-BBLPPJRLSA-N O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)(O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1 (1S,3R,4R,5R)-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid 516.13 153946 BXGC0046755 Yohimbine C21H26N2O3 BLGXFZZNTVWLAY-SCYLSFHTSA-N COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 354.19 8969 DB01392 50013515 CHEMBL15245 BXGC0046756 Baohuoside I C27H30O10 NGMYNFJANBHLKA-CKACJEJFSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20+,22+,23+,27-/m0/s1 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 514.18 11968968 BXGC0046757 pannorin C14H10O5 URYCWSZWYNTGEX-UHFFFAOYSA-N Oc1cc(O)c2c(c1)cc(c1c2oc(=O)cc1O)C InChI=1S/C14H10O5/c1-6-2-7-3-8(15)4-9(16)13(7)14-12(6)10(17)5-11(18)19-14/h2-5,15-17H,1H3 4,8,10-trihydroxy-5-methylbenzo[h]chromen-2-one 258.05 54692973 BXGC0046758 Ophiopogonone C C19H14O7 MNAZQDBGIVJQLS-UHFFFAOYSA-N O=Cc1c(O)c(C)c(c2c1occ(c2=O)Cc1ccc2c(c1)OCO2)O InChI=1S/C19H14O7/c1-9-16(21)12(6-20)19-15(17(9)22)18(23)11(7-24-19)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-7,21-22H,4,8H2,1H3 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxochromene-8-carbaldehyde 354.07 11142766 BXGC0046759 Psoracorylifol A C18H24O3 VLFQGDGCZKMBDA-UKSPMXFCSA-N C=C[C@]1(C)CC[C@H](OC1[C@H](c1ccc(cc1)O)O)C(=C)C InChI=1S/C18H24O3/c1-5-18(4)11-10-15(12(2)3)21-17(18)16(20)13-6-8-14(19)9-7-13/h5-9,15-17,19-20H,1-2,10-11H2,3-4H3/t15-,16-,17?,18+/m0/s1 4-[(S)-[(3S,6S)-3-ethenyl-3-methyl-6-prop-1-en-2-yloxan-2-yl]-hydroxymethyl]phenol 288.17 11848147 BXGC0046760 n.a C20H30O5 COBSHSDADSYWJI-HEXZBGTPSA-N CC(=C1C[C@@H]2[C@@](CC1=O)(C)CC[C@H]([C@]2(C)O)OC(=O)[C@]1(C)O[C@H]1C)C InChI=1S/C20H30O5/c1-11(2)13-9-15-18(4,10-14(13)21)8-7-16(19(15,5)23)24-17(22)20(6)12(3)25-20/h12,15-16,23H,7-10H2,1-6H3/t12-,15+,16+,18-,19+,20+/m0/s1 350.21 BXGC0046761 Isobrucine N-oxide C23H26N2O5 ICEFLCNOUJCINW-BTIZJQTCSA-N OC/C=C/1\CN2(=O)CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cc(c(c1)OC)OC InChI=1S/C23H26N2O5/c1-29-18-10-16-17(11-19(18)30-2)24-21(27)4-3-14-15-9-20-23(16,22(14)24)6-7-25(20,28)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5+/t15-,20-,22-,23+,25?/m0/s1 410.18 101532797 BXGC0046762 dicliripariside C C29H34O15 MBRCWLXDYZVRRR-XIQVQKBNSA-N COc1c(O[C@@H]2OC(CO[C@@H]3OC(C)[C@@H](C([C@@H]3O)O)O)[C@H]([C@@H](C2O)O)O)cc2c(c1O)oc(cc2=O)c1ccc(cc1)OC InChI=1S/C29H34O15/c1-11-19(31)21(33)23(35)28(41-11)40-10-18-20(32)22(34)24(36)29(44-18)43-17-8-14-15(30)9-16(12-4-6-13(38-2)7-5-12)42-26(14)25(37)27(17)39-3/h4-9,11,18-24,28-29,31-37H,10H2,1-3H3/t11?,18?,19-,20+,21?,22-,23-,24?,28+,29+/m0/s1 8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 622.19 44257592 BXGC0046763 n.a C20H32O4 GFMHYEGRVRYDTR-OEOKNDRGSA-N C/C=C(/[C@H]1O[C@]2([C@H]([C@@H]1O)[C@H](C)[C@]1([C@@H](C2)C(=O)C(CC1)(C)C)O)C)\C InChI=1S/C20H32O4/c1-7-11(2)16-15(21)14-12(3)20(23)9-8-18(4,5)17(22)13(20)10-19(14,6)24-16/h7,12-16,21,23H,8-10H2,1-6H3/b11-7+/t12-,13-,14-,15-,16+,19+,20+/m0/s1 336.23 BXGC0046764 Bowdichione C16H10O6 GCAIEHBYLQNGAF-UHFFFAOYSA-N COC1=CC(=O)C(=CC1=O)c1coc2c(c1=O)ccc(c2)O InChI=1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3 2-(7-hydroxy-4-oxochromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione 298.05 5281705 CHEMBL1087008 BXGC0046765 Dioscin C46H76O16 LDHFVSYQLJAAAR-FGRIONLZSA-N OCC1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3CC)O[C@@]3(C)CC[C@H](CO3)C)C)C2)C)C([C@H]([C@@H]1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O InChI=1S/C46H76O16/c1-8-27-30(62-46(7)16-11-21(2)20-55-46)18-29-26-10-9-24-17-25(12-14-44(24,5)28(26)13-15-45(27,29)6)58-43-40(61-42-37(53)35(51)33(49)23(4)57-42)38(54)39(31(19-47)59-43)60-41-36(52)34(50)32(48)22(3)56-41/h9,21-23,25-43,47-54H,8,10-20H2,1- (2S,3S,5R)-2-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihy 884.51 52931449 BXGC0046766 n.a C22H44O3Si ZUPXSCMRFYXOOJ-JQZHBYGZSA-N CCCCC/C=C\CC[C@@H](O[Si](C)(C)C)CCCCCCCC(=O)OC InChI=1S/C22H44O3Si/c1-6-7-8-9-10-12-15-18-21(25-26(3,4)5)19-16-13-11-14-17-20-22(23)24-2/h10,12,21H,6-9,11,13-20H2,1-5H3/b12-10-/t21-/m1/s1 384.31 BXGC0046767 Asperuloside tetraacetate C26H30O15 PNJMLKLECQXAHQ-GGHIHTNXSA-N CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C26H30O15/c1-10(27)33-7-15-6-17-20-16(24(32)39-17)8-35-25(19(15)20)41-26-23(38-14(5)31)22(37-13(4)30)21(36-12(3)29)18(40-26)9-34-11(2)28/h6,8,17-23,25-26H,7,9H2,1-5H3/t17-,18+,19+,20-,21+,22-,23+,25-,26-/m0/s1 582.16 443336 BXGC0046768 isocitric acid C6H8O7 ODBLHEXUDAPZAU-OKKQSCSOSA-N OC(=O)C[C@@H]([C@@H](C(=O)O)O)C(=O)O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1 (1S,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid 192.03 447805 DB01727 N81 BXGC0046769 n.a C44H74O14 JANVOMCWWGNAIZ-UHFFFAOYSA-N OCC1OC(COC2CC3(C)C4(C5(C2C(C)(C)C(OCC2OCC(C(C2O)O)O)CC5)C4)CCC2(C3(C)CC(C2C2(C)CCC(O2)C(O)(C)C)O)C)C(C(C1O)O)O InChI=1S/C44H74O14/c1-37(2)28(56-19-26-32(50)30(48)23(47)18-54-26)10-12-43-21-44(43)14-13-39(5)35(40(6)11-9-29(58-40)38(3,4)53)22(46)15-41(39,7)42(44,8)16-24(36(37)43)55-20-27-33(51)34(52)31(49)25(17-45)57-27/h22-36,45-53H,9-21H2,1-8H3 826.51 BXGC0046770 benzoylpaeoniflorin C30H32O12 LATYEZNGPQKAIK-UHFFFAOYSA-N OC1C(OC(C(C1O)O)COC(=O)c1ccccc1)OC12CC3C2(COC(=O)c2ccccc2)C2OC1(C)CC3(O2)O InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3 584.19 73157327 BXGC0046771 bacoside A3 C47H76O18 CDEVGTJBRPBOPH-INTDMYAHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/h14,22-41,48-57H,8-13, 928.5 91827005 BXGC0046772 Gniditrin C37H42O10 NEIGQRKMHFDLTK-FLWUMMFCSA-N CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)C23OC4(OC1(C(=C)C)C([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1 InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+ 646.28 46905268 CHEMBL1159653 BXGC0046773 Obtusilactone A C19H32O3 FCLYKYQBTSMTJB-RZPKCTKSSA-N CCCCCCCCCCCCC/C=C/1\C(=O)OC(=C)[C@H]1O InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-/t18-/m1/s1 (3Z,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one 308.24 6442492 CHEMBL490165 BXGC0046774 Cryptophycin 175 C35H42Cl2N2O7 WTWQLCDDGYJOLG-GAWFYVAGSA-N COc1c(Cl)cc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H](/C=C/c1ccccc1)C InChI=1S/C35H42Cl2N2O7/c1-21(2)16-30-35(43)45-29(22(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(33(41)38-20-23(4)34(42)46-30)19-25-17-26(36)32(44-5)27(37)18-25/h6-11,13-15,17-18,21-23,28-30H,12,16,19-20H2,1-5H3,(H,38,41)(H,39,40)/b13-9+,15-14+/t22-,23-, (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 672.24 10604522 CHEMBL506269 BXGC0046775 n.a C20H28O10 CJDMHVAFQYAJMP-NRYRWZLYSA-N C/C=C(\C(=O)O[C@H]1[C@H](OC(=O)/C(=C\C)/C)[C@@H](O)[C@@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C)/C InChI=1S/C20H28O10/c1-7-9(3)19(25)29-17-13(23)15(27-11(5)21)16(28-12(6)22)14(24)18(17)30-20(26)10(4)8-2/h7-8,13-18,23-24H,1-6H3/b9-7-,10-8-/t13-,14+,15-,16+,17-,18-/m1/s1 428.17 BXGC0046776 n.a C9H14S3 DJCHPNCGKJWEQP-SECBINFHSA-N C=CCSSC[C@H]1CCC=CS1 InChI=1S/C9H14S3/c1-2-6-11-12-8-9-5-3-4-7-10-9/h2,4,7,9H,1,3,5-6,8H2/t9-/m1/s1 218.03 BXGC0046777 Dihydrosinapyl alcohol C11H16O4 PHOPGVYKZWPIGA-UHFFFAOYSA-N OCCCc1cc(OC)c(c(c1)OC)O InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3 4-(3-hydroxypropyl)-2,6-dimethoxyphenol 212.1 529893 50162704 CHEMBL3793371 BXGC0046778 hibifolin C21H18O14 KHVMAMXQPVHXTJ-ORYXKJSJSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 494.07 5490334 CHEMBL1822703 BXGC0046779 n.a C15H18O4 ZUJXAQRTUWTDAU-UPYBOPHASA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@@]1(C2)OC1 InChI=1S/C15H18O4/c1-8-9-5-14(2)11(3-4-12(14)16)15(7-18-15)6-10(9)19-13(8)17/h9-11H,1,3-7H2,2H3/t9-,10-,11-,14+,15+/m1/s1 262.12 BXGC0046780 n.a C30H50O2 NYMKWDLAKRAMQT-SRFRYMCVSA-N CC(=C)CC[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O InChI=1S/C30H50O2/c1-19(2)8-9-22(31)20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30-/m0/s1 442.38 BXGC0046781 n.a C72H115NO37 MWNYEDALQAWIQT-VXDKBRHYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O InChI=1S/C72H115NO37/c1-28(76)73-40-44(83)51(108-60-48(87)45(84)42(81)34(19-74)103-60)36(23-99-58-49(88)50(33(79)21-97-58)107-59-47(86)41(80)32(78)20-98-59)105-57(40)106-39-13-14-67(7)37(66(39,5)6)12-15-68(8)38(67)11-10-30-31-18-65(3,4)16-17-72(31,54(90)5 [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2 1585.71 72737187 BXGC0046782 n.a C14H20 PGJOOQCXPNHXDI-UHFFFAOYSA-N C1CCC2C(C1)C2=C1C2C1CCCC2 InChI=1S/C14H20/c1-2-6-10-9(5-1)13(10)14-11-7-3-4-8-12(11)14/h9-12H,1-8H2 7-(7-bicyclo[4.1.0]heptanylidene)bicyclo[4.1.0]heptane 188.16 562714 BXGC0046783 Chaparrinone C20H26O7 VLYMLZRDCSQUQF-UUJDRYIBSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@@H]([C@@]3(OC4)O)O)C)O)C InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15+,16-,17-,18-,19-,20+/m1/s1 378.17 10785890 BXGC0046784 linolenyl alcohol C18H32O IKYKEVDKGZYRMQ-PDBXOOCHSA-N OCCCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9- (9Z,12Z,15Z)-octadeca-9,12,15-trien-1-ol 264.25 6436081 BXGC0046785 Prinsepiol C20H22O8 IUWMJMIMXOEDKV-ZRNYENFQSA-N COc1cc(ccc1O)[C@H]1OC[C@]2([C@]1(O)CO[C@@H]2c1ccc(c(c1)OC)O)O InChI=1S/C20H22O8/c1-25-15-7-11(3-5-13(15)21)17-19(23)9-28-18(20(19,24)10-27-17)12-4-6-14(22)16(8-12)26-2/h3-8,17-18,21-24H,9-10H2,1-2H3/t17-,18-,19+,20+/m1/s1 (3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol 390.13 3010931 CHEMBL470456 BXGC0046786 6''-Acetylsaikosaponin a C44H70O14 WDWZBAMDKXKRBA-HCYXLWPCSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C44H70O14/c1-22-30(48)35(58-36-33(51)32(50)31(49)24(56-36)19-53-23(2)46)34(52)37(55-22)57-29-11-12-39(5)25(40(29,6)20-45)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-54-44)28(47)18-42(41,44)8/h10,14,22,24-37,45,47-52H,9,11-13,15-21H2,1-8H 822.48 21637629 CHEMBL3613723 BXGC0046787 n.a C30H50O2 XUARCIYIVXVTAE-PAZHQPHASA-N OC[C@@]12CC[C@H]([C@@H]([C@@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25-,27+,28-,29-,30-/m1/s1 442.38 BXGC0046788 (3E)-3-[(2E)-2-[1-[(E)-5,6-Dimethylhept-3-En-2-Yl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylidenecyclohexan-1-Ol C28H44O MECHNRXZTMCUDQ-ZJGOHBTISA-N OC1CCC(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+ (3E)-3-[(2E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 5353610 CHEMBL1365846 BXGC0046789 (R)-2-Hydroxytetradecanoic acid ethyl ester C16H32O3 ILJLABRQPCOYHY-OAHLLOKOSA-N CCCCCCCCCCCC[C@H](C(=O)OCC)O InChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19-4-2/h15,17H,3-14H2,1-2H3/t15-/m1/s1 ethyl (2R)-2-hydroxytetradecanoate 272.24 122392616 BXGC0046790 Yadanziolide C C20H26O8 KDVYRSSTPWSAJC-GGUABDNCSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H]([C@H]1O)[C@](C)(OC4)[C@H]([C@@H]3O)O)C)O)C InChI=1S/C20H26O8/c1-7-4-9(21)15(24)18(2)8(7)5-10-20-6-27-19(3,16(25)11(22)13(18)20)14(20)12(23)17(26)28-10/h4,8,10-16,22-25H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15+,16-,18-,19-,20+/m0/s1 394.16 44593590 CHEMBL469501 BXGC0046791 n.a C34H58O7 ZHKVKULEJZXSLW-KZZGZOJNSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(O)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C34H58O7/c1-6-21(19(2)3)8-7-20(4)25-11-12-26-24-10-9-22-17-23(13-16-34(22,39)27(24)14-15-33(25,26)5)40-32-31(38)30(37)29(36)28(18-35)41-32/h9,19-21,23-32,35-39H,6-8,10-18H2,1-5H3/t20-,21-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-/m1/s1 578.42 BXGC0046792 GAMMA-CADINENE C15H24 WRHGORWNJGOVQY-UHTQFYIKSA-N CC1=C[C@]2([C@H](CC1)C(=C)CC[C@@H]2C(C)C)[2H] InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1/i15D (1R,4aS,8aS)-8a-deuterio-7-methyl-4-methylidene-1-propan-2-yl-1,2,3,4a,5,6-hexahydronaphthalene 204.19 10512446 BXGC0046793 Epistypodiol C27H40O3 JTFQPSRKDMDRKT-YKHFGULXSA-N Oc1cc2C[C@@]3(Oc2c(c1)C)[C@@H](C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C27H40O3/c1-16-13-19(28)14-18-15-27(30-23(16)18)17(2)7-8-21-25(5)11-10-22(29)24(3,4)20(25)9-12-26(21,27)6/h13-14,17,20-22,28-29H,7-12,15H2,1-6H3/t17-,20-,21+,22-,25-,26+,27+/m0/s1 (2S,4aS,4bR,7S,8R,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,5'-diol 412.3 15011655 BXGC0046794 ligudentatol C14H18O BVEBOMULMBWPIS-GFCCVEGCSA-N CC(=C)[C@@H]1CCc2c(C1)c(C)c(cc2)O InChI=1S/C14H18O/c1-9(2)12-5-4-11-6-7-14(15)10(3)13(11)8-12/h6-7,12,15H,1,4-5,8H2,2-3H3/t12-/m1/s1 (7R)-1-methyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-ol 202.14 11009001 CHEMBL4205932 BXGC0046795 Gitoxin C41H64O14 LKRDZKPBAOKJBT-VWMORXAASA-N O=C1OCC(=C1)[C@H]1[C@H](O)C[C@]2([C@]1(C)CCC1C2CCC2[C@]1(C)CC[C@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t 3-[(3R,10S,13R,14S,16R,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahyd 780.43 10485386 BXGC0046796 n.a C27H42O8 AHQWGXKSDZXXSK-JSTLGZOESA-N C/C=C(/C(=O)O[C@H]1/C(=C/CC[C@@]2([C@@H]([C@H]([C@H]([C@@H]1O)C(C)C)OC(=O)[C@@H]([C@@H](OC(=O)C)C)C)O2)C)/C)\C InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-16(5)12-11-13-27(9)24(35-27)23(20(14(2)3)21(22)29)34-26(31)17(6)18(7)32-19(8)28/h10,12,14,17-18,20-24,29H,11,13H2,1-9H3/b15-10+,16-12+/t17-,18+,20+,21+,22+,23+,24-,27-/m1/s1 494.29 BXGC0046797 Cyasterone C29H44O8 NEFYSBQJYCICOG-YSEUJXISSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)O)(O)C)C InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one 520.3 119444 50414645 CHEMBL494249 BXGC0046798 Panasenoside C27H30O16 LKZDFKLGDGSGEO-CISVTPEQSA-N OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C([C@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14?,15?,17-,18+,20?,21?,22-,25?,26+,27+/m1/s1 3-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 610.15 44258739 BXGC0046799 n.a C82H100N14O24 BNCSFXKJMAWFSD-FBBTTXGWSA-N COC(=O)CC[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H]2CC(=O)O[C@H](C)[C@H](N=C([C@@H](N=C([C@H](Cc3ccccc3)N=C(O)C)O)CO)O)C(=N[C@H](C(=N[C@@H](CCCCN=C(C[C@H](N=C1O)C(=N[C@H](C(=O)O)Cc1ccccc1)O)O)C(=N[C@H](C(=O)N1[C@H](C(=N[C@H](C(=N2)O)CO)O)CCC1)Cc1ccc(cc1)O) InChI=1S/C82H100N14O24/c1-45-69(95-78(113)64(44-98)93-72(107)56(84-46(2)99)36-47-16-7-4-8-17-47)80(115)90-58(38-50-24-28-52(100)29-25-50)74(109)85-54-22-13-14-34-83-66(102)41-59(75(110)92-62(82(117)118)40-49-20-11-6-12-21-49)88-71(106)55(32-33-67(103)119- 1664.7 BXGC0046800 10-Deacetyltaxol B C43H51NO13 ADDGUHVEJPNWQZ-VGNPSGPUSA-N C/C=C(/C(=NC([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O)\C InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50) 789.34 10197303 BXGC0046801 nervonin A C28H38O10 LEZWYXVEIYCMRT-GBAFPBKCSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H]([C@]4([C@H]1[C@]([C@@H]3OC(=O)C)(O)C4)C)O)[C@@H](C2=C)OC(=O)C InChI=1S/C28H38O10/c1-12-17-8-18(35-13(2)29)21-26(7)20(36-14(3)30)9-19(33)25(6)11-28(34,23(25)26)24(38-16(5)32)27(21,10-17)22(12)37-15(4)31/h17-24,33-34H,1,8-11H2,2-7H3/t17-,18+,19+,20+,21+,22-,23-,24-,25+,26+,27+,28-/m1/s1 534.25 24862697 CHEMBL506405 BXGC0046802 Bicyclo[3.3.0]oct-1(2)-en-3-one C8H10O OWBPKUZFLHCXCR-UHFFFAOYSA-N O=C1C=C2C(C1)CCC2 InChI=1S/C8H10O/c9-8-4-6-2-1-3-7(6)5-8/h4,7H,1-3,5H2 4,5,6,6a-tetrahydro-1H-pentalen-2-one 122.07 578893 BXGC0046803 n.a C20H24N2 OLNBWIWIJSAFFR-IEZWGBDMSA-N C=C1C=C[C@H]2C[C@@H]1[C@H](Cc1c[nH]c3c1cccc3)NC2(C)C InChI=1S/C20H24N2/c1-13-8-9-15-11-17(13)19(22-20(15,2)3)10-14-12-21-18-7-5-4-6-16(14)18/h4-9,12,15,17,19,21-22H,1,10-11H2,2-3H3/t15-,17-,19-/m0/s1 292.19 BXGC0046804 daurioxoisoporphine C C19H16N2O3 YRFCNSUMOFQEFS-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c3c2nccc3cc(c1NC)OC InChI=1S/C19H16N2O3/c1-20-18-14(24-3)8-10-6-7-21-17-12-5-4-11(23-2)9-13(12)19(22)16(18)15(10)17/h4-9,20H,1-3H3 320.12 640928 CHEMBL1651051 BXGC0046805 4-Fluoropyrrolnitrin C10H5Cl2FN2O2 ICUDVCSRICMBIV-UHFFFAOYSA-N O=N(=O)c1c(Cl)c(F)ccc1c1c[nH]cc1Cl InChI=1S/C10H5Cl2FN2O2/c11-7-4-14-3-6(7)5-1-2-8(13)9(12)10(5)15(16)17/h1-4,14H 3-chloro-4-(3-chloro-4-fluoro-2-nitrophenyl)-1H-pyrrole 273.97 13024187 BXGC0046806 mesaconitine C33H45NO11 XUHJBXVYNBQQBD-FYRQRRGPSA-N COC[C@@]12CN(C)C3[C@]4(C2[C@@H](OC)[C@@H]3[C@@]2(C3C4CC(C3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18?,19-,20+,21?,22+,23+,24?,25?,26+,27?,28+,30+,31 631.3 6426871 BXGC0046807 beta-Elemenone C15H22O ABLPGPHZENVRRH-DZGCQCFKSA-N C=C[C@]1(C)CC(=O)C(=C(C)C)C[C@H]1C(=C)C InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15+/m0/s1 (4S,5S)-5-ethenyl-5-methyl-2-propan-2-ylidene-4-prop-1-en-2-ylcyclohexan-1-one 218.17 10955018 BXGC0046808 rel-(1R,3Z,7E,11S,12S)-14-Oxo-3,7,18-dolabellatriene C20H30O RNHJVFUOEQKJEA-SQJFUGCSSA-N C/C/1=C/C[C@@]2(C)C(=O)C[C@@H]([C@@H]2CC/C(=C/CC1)/C)C(=C)C InChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-18H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11-/t17-,18+,20-/m1/s1 (1S,3aR,5Z,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-3-one 286.23 51039831 CHEMBL1689072 BXGC0046809 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-QAETUUGQSA-N O[C@H]([C@H]1N(C)C(=O)[C@H]([C@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16-,17-/m0/s1 (3S,4S,5S)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 10125524 CHEMBL485149 BXGC0046810 n.a C20H32O2 BXDBZZUQTQKCEI-HZLBELHRSA-N C=C[C@]1(C)C=C2CC[C@H]3[C@@]([C@@H]2C[C@H]1O)(C)CC[C@H](C3(C)C)O InChI=1S/C20H32O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15-,16-,17-,19-,20+/m1/s1 304.24 BXGC0046811 Poliothyrsoside C20H22O9 FLROYCKIIJCTDY-BFMVXSJESA-N OCc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate 406.13 3084295 CHEMBL512419 BXGC0046812 8-p-Coumaroylharpagide C24H30O12 AZKQDXZMKREFDY-CBLWINFVSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C/c2ccc(cc2)O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O12/c1-23(36-16(28)7-4-12-2-5-13(26)6-3-12)10-15(27)24(32)8-9-33-22(20(23)24)35-21-19(31)18(30)17(29)14(11-25)34-21/h2-9,14-15,17-22,25-27,29-32H,10-11H2,1H3/b7-4+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1 [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 510.17 10324058 CHEMBL513852 BXGC0046813 28-Norlup-20(29)-En-3Beta-Hydroxy-17Beta-Hydroperoxide C29H48O3 FVDRNFUZMPYFPK-SKEMKGFNSA-N OO[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C29H48O3/c1-18(2)19-10-15-29(32-31)17-16-27(6)20(24(19)29)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h19-24,30-31H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29-/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-hydroperoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 444.36 25136233 CHEMBL489600 BXGC0046814 Isomatrine C15H24N2O ZSBXGIUJOOQZMP-QVHKTLOISA-N O=C1CCC[C@H]2N1C[C@H]1CCCN3[C@H]1[C@H]2CCC3 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13-,15-/m1/s1 248.19 5271984 BXGC0046815 Licarine A C20H22O4 ITDOFWOJEDZPCF-OTBILJLCSA-N C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc(c(c1)OC)O InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m1/s1 2-methoxy-4-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol 326.15 6442393 50303150 CHEMBL259731 BXGC0046816 n.a C31H56OSi TVNDUGAVWGGIBH-BQYHOMKTSA-N CC([C@H](CC[C@@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CC[C@H](C2)O[Si](C)(C)C)C)C)C InChI=1S/C31H56OSi/c1-21(2)22(3)10-11-23(4)27-14-15-28-26-13-12-24-20-25(32-33(7,8)9)16-18-30(24,5)29(26)17-19-31(27,28)6/h13,21-25,27-29H,10-12,14-20H2,1-9H3/t22-,23-,24+,25+,27-,28-,29-,30-,31-/m0/s1 472.41 BXGC0046817 17alpha-Hydroperoxy-28-norlupa-20(29)-ene-3beta-ol C29H48O3 FVDRNFUZMPYFPK-UGWIBKDRSA-N OO[C@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C29H48O3/c1-18(2)19-10-15-29(32-31)17-16-27(6)20(24(19)29)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h19-24,30-31H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29+/m0/s1 (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-hydroperoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 444.36 25136231 CHEMBL522938 BXGC0046818 n.a C21H22O6 XRKOYXZGQNBIRK-JKSUJKDBSA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCCO2 InChI=1S/C21H22O6/c1-24-19-10-14(2-4-17(19)22)9-16-15(12-27-21(16)23)8-13-3-5-18-20(11-13)26-7-6-25-18/h2-5,10-11,15-16,22H,6-9,12H2,1H3/t15-,16+/m0/s1 370.14 BXGC0046819 nostocine A C5H5N5O VRDQYUNDHHXYJA-UHFFFAOYSA-N Oc1nnc2c1ncnn2C InChI=1S/C5H5N5O/c1-10-4-3(6-2-7-10)5(11)9-8-4/h2H,1H3,(H,9,11) 7-methyl-2H-pyrazolo[4,3-e][1,2,4]triazin-3-one 151.05 10749358 CHEMBL4286526 BXGC0046820 n.a C22H35NO2 BKSZWYDLWWBRIR-QNOXAFRZSA-N CC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C[C@@H](O)[C@@H](C2)NC InChI=1S/C22H35NO2/c1-5-15-19(24)11-17-14-7-6-13-10-18(23-4)20(25)12-22(13,3)16(14)8-9-21(15,17)2/h6,14-18,20,23,25H,5,7-12H2,1-4H3/t14-,15+,16+,17+,18-,20-,21-,22+/m1/s1 345.27 BXGC0046821 (8S,9Z)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol C17H24O3 BEZRAMBFCSSHHE-QUBQUEJXSA-N C[C@@H]([C@@H](C#CC#C[C@H](/C=C\CCCCCC=C)O)O)O InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9-/t15-,16-,17+/m0/s1 (2S,3R,8S,9Z)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol 276.17 11514622 BXGC0046822 Prenylcandidusin A C25H24O6 BNLTUQWJGCSQHG-UHFFFAOYSA-N COc1c(cc(c2c1oc1c2cc(c(c1)O)O)OC)c1ccc(c(c1)CC=C(C)C)O InChI=1S/C25H24O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)16-11-22(29-3)23-17-10-19(27)20(28)12-21(17)31-25(23)24(16)30-4/h5,7-12,26-28H,6H2,1-4H3 7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,9-dimethoxydibenzofuran-2,3-diol 420.16 53354806 CHEMBL1795461 BXGC0046823 AS-1 B C45H74O17 IQABPEULTBHDIW-ONRQRSBKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-40-36(53)33(50)38(21(3)56-40)60-42-37(54)34(51)39(29(17-47)59-42)61-41-35(52)32(49)31(48)28(16-46)58-41/h19-42,46-54H,6-18H2,1-5H3/t19? 886.49 5320488 BXGC0046824 n.a C28H44O8 XBKREFDHEBPCKQ-NLOXUFPKSA-N O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H]1O[C@@H]1[C@H](C(O)(C)C)C)(O)C InChI=1S/C28H44O8/c1-13(24(2,3)33)22-23(36-22)27(6,34)20-7-8-28(35)15-10-16(29)14-9-17(30)18(31)11-25(14,4)21(15)19(32)12-26(20,28)5/h10,13-14,17-23,30-35H,7-9,11-12H2,1-6H3/t13-,14+,17-,18+,19-,20+,21-,22-,23-,25+,26-,27-,28-/m1/s1 508.3 BXGC0046825 Phloropyrone C21H26O7 MCZBLHFHWQZZGB-UHFFFAOYSA-N CCCC1=CC(=O)C(C(=O)O1)CC1=C(O)C(C(=O)C(=C1O)C(=O)CCC)(C)C InChI=1S/C21H26O7/c1-5-7-11-9-15(23)12(20(27)28-11)10-13-17(24)16(14(22)8-6-2)19(26)21(3,4)18(13)25/h9,12,24-25H,5-8,10H2,1-4H3 3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione 390.17 633694 BXGC0046826 chebulagic acid C41H30O27 HGJXAVROWQLCTP-BVTGIWGTSA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30- 954.1 44576040 BXGC0046827 Nobotanin F C82H56O52 XDXYBJAIJZFTCY-UHFFFAOYSA-N Oc1cc(C(=O)OC2C(COC(=O)c3cc(O)c(c(c3)O)O)OC(C3C2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1O)O)Oc1cc2C(=O)OCC3OC(OC(=O)c4cc(O)c(c(c4)O)O)C4C(C3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O4)cc(O)c(c1O) InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)122-14-39-66(68-70(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)132-79(120)23-11-36(93)53(101)60(108)44(23)42-21(77(118)130-68)9-34(91)51(99)58(42)106)128-80(121)25-12-37(94)55(103)63(111)64(25)12 1872.17 16130310 BXGC0046828 n.a C14H16O5 BNLIPZURMXLZCY-MRVPVSSYSA-N COc1ccc(c2c1C(=O)O[C@@H](C2)C)COC(=O)C InChI=1S/C14H16O5/c1-8-6-11-10(7-18-9(2)15)4-5-12(17-3)13(11)14(16)19-8/h4-5,8H,6-7H2,1-3H3/t8-/m1/s1 [(3R)-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-5-yl]methyl acetate 264.1 71524404 BXGC0046829 crocusatin K C10H16O3 YDOIHIWSLMXTHV-BDAKNGLRSA-N O=CC1=C(C)C[C@H]([C@@H](C1(C)C)O)O InChI=1S/C10H16O3/c1-6-4-8(12)9(13)10(2,3)7(6)5-11/h5,8-9,12-13H,4H2,1-3H3/t8-,9+/m1/s1 (4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexene-1-carbaldehyde 184.11 641786 50250531 CHEMBL446756 BXGC0046830 Triptonide C20H22O6 SWOVVKGLGOOUKI-BRPZCYNTSA-N O=C1OCC2=C1CC[C@@]1([C@@H]2C[C@@H]2[C@]3([C@]41O[C@@H]4[C@H]1O[C@]1(C3=O)C(C)C)O2)C InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m1/s1 358.14 45358156 BXGC0046831 (S)-((S)-2-Acetamido-3-Phenylpropyl)2-Benzamido-3-Phenylpropanoate C27H28N2O4 UBQCFEASTTXIKB-DQEYMECFSA-N CC(=N[C@@H](Cc1ccccc1)COC(=O)[C@@H](N=C(c1ccccc1)O)Cc1ccccc1)O InChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31)/t24-,25-/m0/s1 [(2S)-2-acetamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate 444.2 46222163 CHEMBL1957989 BXGC0046832 Ophiopogonanone F C20H22O7 BWBMGXRBGCGOPN-UHFFFAOYSA-N COc1ccc(c(c1)O)CC1COc2c(C1=O)c(OC)c(c(c2OC)O)C InChI=1S/C20H22O7/c1-10-16(22)20(26-4)19-15(18(10)25-3)17(23)12(9-27-19)7-11-5-6-13(24-2)8-14(11)21/h5-6,8,12,21-22H,7,9H2,1-4H3 7-hydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-5,8-dimethoxy-6-methyl-2,3-dihydrochromen-4-one 374.14 5318201 BXGC0046833 tomatidine C27H45NO2 XYNPYHXGMWJBLV-IAQRSOHTSA-N C[C@H]1CC[C@]2(NC1)O[C@@H]1C([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23-,24?,25-,26-,27-/m0/s1 415.35 50987408 BXGC0046834 (-)-Kessane C14H24O WBHXSKHCVPVDDZ-WJVRHOARSA-N C[C@@H]1CC[C@@H]2[C@@H]1C[C@@H]1CC2(C)OC1(C)C InChI=1S/C14H24O/c1-9-5-6-12-11(9)7-10-8-14(12,4)15-13(10,2)3/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-,14?/m1/s1 208.18 91749835 BXGC0046835 Cornuside C34H50O20 PVQSSYWOIOEIPR-IBTLDZGLSA-N OC[C@H]1O[C@@H](OC2OC=C(C3C2C(C)O[C@H](C3)OC[C@H]2O[C@@H](OC3OC=C(C4C3[C@@H](C)[C@H](C4)O)C(=O)OC)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H50O20/c1-11-17(36)5-13-15(29(43)45-3)8-48-31(21(11)13)53-34-28(42)26(40)24(38)19(52-34)10-47-20-6-14-16(30(44)46-4)9-49-32(22(14)12(2)50-20)54-33-27(41)25(39)23(37)18(7-35)51-33/h8-9,11-14,17-28,31-42H,5-7,10H2,1-4H3/t11-,12?,13?,14?,17-,18+, methyl (3R)-1-methyl-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(6S,7R)-6-hydroxy-4-methoxycarbonyl-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methoxy]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a, 778.29 24883586 BXGC0046836 abruslactone A C30H46O3 HHQJBWYXBWOFJY-SXKKXCELSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C)C[C@@H]1OC2=O)C)C)C InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22+,23-,26-,27+,28-,29+,30+/m0/s1 454.34 44575701 CHEMBL484855 BXGC0046837 Rubijervine C27H43NO2 AANKDJLVHZQCFG-GVDRIUAESA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@H]2C[C@H](O)[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20+,21-,22+,23-,24-,25-,26-,27+/m0/s1 413.33 50987410 BXGC0046838 n.a C11H9NO4 NHJWHSOBLFZYSO-XCBNKYQSSA-N OC(=N)[C@H]1[C@H](O)C(=O)c2c(C1=O)cccc2 InChI=1S/C11H9NO4/c12-11(16)7-8(13)5-3-1-2-4-6(5)9(14)10(7)15/h1-4,7,10,15H,(H2,12,16)/t7-,10+/m1/s1 219.05 BXGC0046839 cathayanon B C40H36O12 VUMCPXPDRABAGL-NNLMJVJUSA-N CC(=CC[C@]12Oc3c(c(O)cc(c3C(=O)[C@]2(O)Oc2c1ccc(c2)O)O)[C@@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-32(27)51-40(39,50)38(49)35-31(47)17-30(46)34(37(35)52-39)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,50H,11-12H2,1-3H3/t25-,26-,33-,39+,40+/m (5aS,10aR)-4-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 708.22 10032722 BXGC0046840 Pseudoprotogracillin C52H86O22 NRLDFEXARSJLFF-DHCZVXRMSA-N OCC1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3CC)OC(=C)CC[C@H](CO[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)C)C)C2)C)C([C@H]([C@@H]1O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O InChI=1S/C52H86O22/c1-7-28-31(67-23(3)9-8-22(2)21-66-47-42(63)40(61)36(57)32(18-53)70-47)17-30-27-11-10-25-16-26(12-14-51(25,5)29(27)13-15-52(28,30)6)69-50-46(74-48-43(64)39(60)35(56)24(4)68-48)45(38(59)34(20-55)72-50)73-49-44(65)41(62)37(58)33(19-54)71-4 (2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-16-[(5R)-5-methyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl 1062.56 52931424 BXGC0046841 Arctigenin C21H24O6 NQWVSMVXKMHKTF-UHFFFAOYSA-N COc1cc(ccc1OC)CC1COC(=O)C1Cc1ccc(c(c1)OC)O InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3 4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 372.16 230232 CHEMBL1966556 BXGC0046842 VERNOFLEXUOSIDE C21H28O8 OIOLZODVFMMERF-GHSWTDDMSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CCC3=C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1 (3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 408.18 442320 CHEMBL490212 BXGC0046843 5,7-Dimethoxy-2-methyl-chromen-4-one C12H12O4 ARFUTALOPVWOBA-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)C InChI=1S/C12H12O4/c1-7-4-9(13)12-10(15-3)5-8(14-2)6-11(12)16-7/h4-6H,1-3H3 5,7-dimethoxy-2-methylchromen-4-one 220.07 14986079 CHEMBL449227 BXGC0046844 Quinquenoside I C52H86O19 BTRPYCUFCMLYGV-YRPJOIJRSA-N C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H86O19/c1-10-12-34(56)65-24-30-38(59)40(61)42(63)45(68-30)70-44-41(62)37(58)29(23-54)67-47(44)69-33-16-18-49(6)31(48(33,4)5)15-20-50(7)32(49)21-27(55)35-26(14-19-51(35,50)8)52(9,17-11-13-25(2)3)71-46-43(64)39(60)36(57)28(22-53)66-46/h10,12-13, [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9 1014.58 101945294 BXGC0046845 pantothenate C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-M OCC([C@H](C(=NCCC(=O)[O-])O)O)(C)C InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate 218.1 167945 BXGC0046846 Sapogenol C C30H48O2 VNGUCOGHCJHFID-FLZFTVBESA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C=C1)(C)C)C)C)C InChI=1S/C30H48O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,14-15,21-24,31-32H,9-13,16-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 (3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol 440.37 3083637 BXGC0046847 sexangularetin C16H12O7 AZFYHRHUTXBGJS-UHFFFAOYSA-N COc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one 316.06 5281698 BXGC0046848 3,6-Hexalobine A C18H23N NTGWNARXEPOAPV-UHFFFAOYSA-N CC(=CCc1ccc2c(c1)[nH]cc2CC=C(C)C)C InChI=1S/C18H23N/c1-13(2)5-7-15-8-10-17-16(9-6-14(3)4)12-19-18(17)11-15/h5-6,8,10-12,19H,7,9H2,1-4H3 3,6-bis(3-methylbut-2-enyl)-1H-indole 253.18 10060835 BXGC0046849 4-Methylpentyl butyrate C10H20O2 XXRMPEBULHOCFH-UHFFFAOYSA-N CCCC(=O)OCCCC(C)C InChI=1S/C10H20O2/c1-4-6-10(11)12-8-5-7-9(2)3/h9H,4-8H2,1-3H3 4-methylpentyl butanoate 172.15 551462 BXGC0046850 Inokosterone C27H44O7 JQNVCUBPURTQPQ-XDWLXSIGSA-N OCC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15?,16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 5458789 CHEMBL564971 BXGC0046851 n.a C32H50O4 UROPGAQBZGIPQC-RSEIMVQJSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22-,24-,25-,29-,30+,31+,32+/m0/s1 498.37 BXGC0046852 n.a C32H38O18 MRMCTOUWTYMNOX-QCYINWNXSA-N Oc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C32H38O18/c1-10-19(36)23(40)26(43)31(45-10)47-14-7-15(34)18-17(8-14)48-27(12-3-5-13(33)6-4-12)28(22(18)39)49-32-29(24(41)20(37)11(2)46-32)50-30-25(42)21(38)16(35)9-44-30/h3-8,10-11,16,19-21,23-26,29-38,40-43H,9H2,1-2H3/t10-,11-,16-,19-,20-,21+,23 710.21 BXGC0046853 n.a C20H28O4 YQNLDLVKFNZFTI-OFQLPADVSA-N OC(=O)C1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C InChI=1S/C20H28O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h11-12,14-15H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t12-,14+,15+,18-,19+,20+/m1/s1 332.2 BXGC0046854 n.a C59H94O27 QMWGENYLDKXCTJ-QGJSZGQUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@H](C(=O)O)[C@H]([C@@H]([C@H]5O)O)O[C@@H]5O[C@H]([C@@H]([C@H]5O)O)CO)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[ InChI=1S/C59H94O27/c1-23-32(62)35(65)40(70)49(78-23)83-44-27(21-61)80-48(42(72)37(44)67)77-22-28-34(64)36(66)41(71)51(81-28)86-53(76)59-17-15-54(2,3)19-25(59)24-9-10-30-56(6)13-12-31(55(4,5)29(56)11-14-58(30,8)57(24,7)16-18-59)82-52-43(73)38(68)45(46(85-5 1234.6 BXGC0046855 12-Deoxytanshinquinone B C18H16O2 XFSVVSSHBNDWTE-UHFFFAOYSA-N CC(C1=CC(=O)c2c(C1=O)ccc1c2cccc1C)C InChI=1S/C18H16O2/c1-10(2)15-9-16(19)17-13-6-4-5-11(3)12(13)7-8-14(17)18(15)20/h4-10H,1-3H3 8-methyl-2-propan-2-ylphenanthrene-1,4-dione 264.12 15484930 CHEMBL227129 BXGC0046856 liriopesides B C39H62O12 RMIQIULKBBCLIL-KJXSMTROSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18-,19-,20+,22+,23+,24-,25- 722.42 21630160 BXGC0046857 n.a C29H48O KCJIRIALUVVFBL-JSKJNKGGSA-N CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC2=C3CC[C@@H]4[C@]([C@H]3CC[C@@]2(C1)C)(C)CC[C@@H](C4)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)22-16-27-25-11-10-23-17-24(30)12-15-29(23,6)26(25)13-14-28(27,5)18-22/h8-9,19-24,26,30H,7,10-18H2,1-6H3/t20-,21-,22+,23+,24+,26+,28-,29+/m1/s1 412.37 BXGC0046858 N,N-Dimethyl-N'-phenylformamidine C9H12N2 SRPCLECGIYMIMN-UHFFFAOYSA-N CN(C=Nc1ccccc1)C InChI=1S/C9H12N2/c1-11(2)8-10-9-6-4-3-5-7-9/h3-8H,1-2H3 N,N-dimethyl-N'-phenylmethanimidamide 148.1 15692 BXGC0046859 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-REVVDZANSA-N O=C1OC2[C@@]([C@@H]1C)(O)[C@@]13C4([C@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11?,15+,17+,18?,19-,20-/m1/s1 424.14 90479819 BXGC0046860 4-methylene-D-glutamic acid C6H9NO4 RCCMXKJGURLWPB-SCSAIBSYSA-N N[C@@H](C(=O)O)CC(=C)C(=O)O InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/t4-/m1/s1 (2R)-2-amino-4-methylidenepentanedioic acid 159.05 7282388 50164448 CHEMBL38924 BXGC0046861 Oleanolic acid deriv. C32H50O4 RIXNFYQZWDGQAE-UUPNAFDOSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23+,24-,25+,29+,30-,31-,32+/m1/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 498.37 11762805 BXGC0046862 Benzo[Def]Chrysene C20H12 FMMWHPNWAFZXNH-UHFFFAOYSA-N c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3 InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H benzo[a]pyrene 252.09 2336 50137506 CHEMBL31184 BXGC0046863 n-tetratetracontane C44H90 KMXFZRSJMDYPPG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3 tetratetracontane 618.7 23494 BXGC0046864 n.a C36H62O9 LXXFDFNZMAGSJN-HKQDSWGNSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(CO)CC[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-20(2)9-8-13-35(7,45-31-30(43)29(42)28(41)23(18-37)44-31)21-10-14-34(6)27(21)22(39)17-25-33(34,5)15-11-24-32(3,4)26(40)12-16-36(24,25)19-38/h9,21-31,37-43H,8,10-19H2,1-7H3/t21-,22+,23+,24-,25-,26-,27+,28+,29-,30+,31-,33+,34+,35-,36+/m0 638.44 BXGC0046865 (1S,3aR,4S,6aR)-Tetrahydro-1-(4-hydroxy-3-methoxyphenyl)-4-[4-(6-O-galloyl-beta-D-glucopyranosyloxy)-3-methoxyphenyl]-1H,3H-furo[3,4-c]furan C33H36O15 CNAUBOMXRQZNJK-RPWTUCJISA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O InChI=1S/C33H36O15/c1-42-23-9-14(3-5-19(23)34)30-17-11-45-31(18(17)12-44-30)15-4-6-22(24(10-15)43-2)47-33-29(40)28(39)27(38)25(48-33)13-46-32(41)16-7-20(35)26(37)21(36)8-16/h3-10,17-18,25,27-31,33-40H,11-13H2,1-2H3/t17-,18-,25+,27+,28-,29+,30+,31+,33+/m0/ [(2R,3S,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 672.21 44470458 BXGC0046866 nuezhenide C31H42O17 STKUCSFEBXPTAY-OSFBGUPWSA-N OC[C@H]1O[C@@H](OC2OC=C(C(/C/2=C/C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3-/t17?,19-,20-,22+,23-,24+,25+, methyl (5Z)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 686.24 101934343 BXGC0046867 n.a C22H32O6 WIHSWORKGXEYFX-PLYACJMCSA-N CC(=O)O[C@H]1C[C@H]2[C@H]([C@]3([C@H]1C(C)(C)CCC3)C)C[C@@]1(C(=CC(=O)O1)[C@]2(C)O)O InChI=1S/C22H32O6/c1-12(23)27-15-9-13-14(20(4)8-6-7-19(2,3)18(15)20)11-22(26)16(21(13,5)25)10-17(24)28-22/h10,13-15,18,25-26H,6-9,11H2,1-5H3/t13-,14+,15-,18+,20-,21+,22+/m0/s1 392.22 BXGC0046868 n.a C21H18O13 DUBCCGAQYVUYEU-BJQFSTQPSA-O OC(=O)[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[OH2+])c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/p+1/t14-,15-,16+,19-,21+/m1/s1 479.08 BXGC0046869 n.a C26H34O6 TYDBFNAOFZIICW-AWEZNQCLSA-N CC(C[C@H]1c2c(cc(c(c2O)C(=O)CC(C)C)O)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C)C InChI=1S/C26H34O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3/t14-/m0/s1 (9S)-6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione 442.24 26202536 BXGC0046870 n.a C9H6N2S YPQKRKAUPLJHDT-UHFFFAOYSA-N c1ccc2c(c1)c1c[nH]sc1n2 InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,10H 2H-[1,2]thiazolo[5,4-b]indole 174.03 BXGC0046871 Neocaesalpin O C26H34O10 XKLBSFHFNUCCKY-UXYMEOMDSA-N CC(=O)O[C@@H]1[C@@H]2[C@H](C=C3C(=CC(=O)O3)[C@@]2(C)O)[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CC[C@@H]2OC(=O)C)C InChI=1S/C26H34O10/c1-12(27)33-18-8-9-23(4,5)26(32)22(35-14(3)29)21(34-13(2)28)20-16(24(18,26)6)10-17-15(25(20,7)31)11-19(30)36-17/h10-11,16,18,20-22,31-32H,8-9H2,1-7H3/t16-,18-,20-,21+,22-,24-,25+,26+/m0/s1 [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate 506.22 73351991 CHEMBL2386711 BXGC0046872 androstane-3,6,17-triol C19H32O3 OFAZPSYXUKIJIK-JGRZZSDMSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H32O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16-,17-,18+,19-/m0/s1 (3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol 308.24 170796 BXGC0046873 (1S,2S,4S,8S)-p-Menthane-2,8,9-triol C10H20O3 QOYJDVFOAJUXAR-AATLWQCWSA-N OC[C@]([C@H]1CC[C@@H]([C@H](C1)O)C)(O)C InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8-,9-,10+/m0/s1 (2S)-2-[(1S,3S,4S)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol 188.14 21593206 BXGC0046874 (S)-(-)-Citronellic acid C10H18O2 GJWSUKYXUMVMGX-VIFPVBQESA-N C[C@H](CC(=O)O)CCC=C(C)C InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m0/s1 (3S)-3,7-dimethyloct-6-enoic acid 170.13 6999955 BXGC0046875 3-Methoxytangeretin C21H22O8 OBIOZWXPDBWYHB-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)OC)OC InChI=1S/C21H22O8/c1-23-12-9-7-11(8-10-12)15-18(25-3)14(22)13-16(24-2)19(26-4)21(28-6)20(27-5)17(13)29-15/h7-10H,1-6H3 3,5,6,7,8-pentamethoxy-2-(4-methoxyphenyl)chromen-4-one 402.13 11741814 BXGC0046876 dendronobiloside A C27H48O12 BZZQPBIRQSCVAL-QSTLOTDISA-N OC[C@H]1O[C@@H](OC[C@@H]2[C@H](CC[C@]3([C@@H]2CC[C@@H]3CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H48O12/c1-12(2)14-6-7-27(3)13(10-36-25-23(34)21(32)19(30)17(8-28)38-25)4-5-16(27)15(14)11-37-26-24(35)22(33)20(31)18(9-29)39-26/h12-26,28-35H,4-11H2,1-3H3/t13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1S,3aR,4R,5R,7aS)-7a-methyl-5-propan-2-yl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 564.31 10030799 CHEMBL463632 BXGC0046877 n.a C27H48O14 ZXPNGVZPETVHKU-JAMAABBFSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CC[C@]4([C@H]3[C@](C)(O)CC[C@@H]4O)C)C(O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H48O14/c1-25(2,36)11-5-7-26(3)14(29)6-8-27(4,37)22(26)21(11)41-24-20(35)18(33)16(31)13(40-24)10-38-23-19(34)17(32)15(30)12(9-28)39-23/h11-24,28-37H,5-10H2,1-4H3/t11-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22+,23+,24+,26-,27-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1R,2R,4aS,5S,8R,8aR)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 596.3 21592257 BXGC0046878 4-Methylcinnamic acid C10H10O2 RURHILYUWQEGOS-VOTSOKGWSA-N OC(=O)/C=C/c1ccc(cc1)C InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+ (E)-3-(4-methylphenyl)prop-2-enoic acid 162.07 731767 8MB CHEMBL450836 BXGC0046879 n.a C27H30O15 FIAAVMJLAGNUKW-QHAUNTTASA-N OC[C@@H]1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c([C@@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26-,27-/m0/s1 594.16 BXGC0046880 Mezzettiaside 9 C30H52O12 RDCMFBVGEZABQK-UWVAMOTESA-N CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)OC(=O)CCCCC InChI=1S/C30H52O12/c1-7-9-11-12-13-15-17-36-29-24(35)27(25(19(4)38-29)41-22(33)16-14-10-8-2)42-30-28(40-21(6)32)26(39-20(5)31)23(34)18(3)37-30/h18-19,23-30,34-35H,7-17H2,1-6H3/t18-,19-,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1 [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate 604.35 10054386 CHEMBL443164 BXGC0046881 n.a C18H28O3 WJXLWXJYJCBHME-ONIAQPFYSA-N CC(=O)CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C18H28O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h14-15H,1,5-11H2,2-4H3,(H,20,21)/t14-,15-,17+,18-/m0/s1 292.2 BXGC0046882 anacardoside C19H28O12 XZPNBJLXZMBECP-SKYGPZSASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(C)cc(c3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H28O12/c1-7-2-8(21)4-9(3-7)29-19-17(27)15(25)13(23)11(31-19)6-28-18-16(26)14(24)12(22)10(5-20)30-18/h2-4,10-27H,5-6H2,1H3/t10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-5-methylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol 448.16 10411370 BXGC0046883 n.a C13H16O5 AQXQDGIVXNVZJB-SNVBAGLBSA-N COc1cc(O)c(c(c1C=O)O)C[C@H](C(=C)C)O InChI=1S/C13H16O5/c1-7(2)10(15)4-8-11(16)5-12(18-3)9(6-14)13(8)17/h5-6,10,15-17H,1,4H2,2-3H3/t10-/m1/s1 252.1 BXGC0046884 Taiwaniaquinol C C21H30O4 IHSCVTPHQHBWMZ-ZPDQPEGFSA-N O=C[C@@H]1c2c(O)c(C(C)C)c(c(c2[C@@]2([C@@H]1C(C)(C)CCC2)C)O)OC InChI=1S/C21H30O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-12,19,23-24H,7-9H2,1-6H3/t12-,19+,21-/m1/s1 (4aS,9S,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde 346.21 46880977 CHEMBL1088041 BXGC0046885 11,12-Dihydroxyseychellane C15H26O2 GXIANPKKUSLVEE-UHFFFAOYSA-N OCC1(O)C2CCC3(C1(C)CCC(C3C2)C)C InChI=1S/C15H26O2/c1-10-4-7-14(3)13(2)6-5-11(8-12(10)13)15(14,17)9-16/h10-12,16-17H,4-9H2,1-3H3 238.19 610068 BXGC0046886 Anthraglycoside B C21H20O10 ZXXFEBMBNPRRSI-JNHRPPPUSA-N OC[C@H]1O[C@@H](Oc2cc(C)cc3c2C(=O)c2c(C3=O)cc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 1,3-dihydroxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 432.11 5319333 CHEMBL457945 BXGC0046887 1-(1-Ethoxyethoxy)propane C7H16O2 XKPTXCDASJWOLK-UHFFFAOYSA-N CCCOC(OCC)C InChI=1S/C7H16O2/c1-4-6-9-7(3)8-5-2/h7H,4-6H2,1-3H3 1-(1-ethoxyethoxy)propane 132.12 30220 BXGC0046888 n.a C30H48O4 KLHSKTMVSOWVLD-SBAVZYBFSA-N O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](CC3)O)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,23-,27+,28+,29+,30-/m0/s1 472.36 BXGC0046889 3-O-Beta-D-Fucopyranosylperiplogenin C29H44O9 RAWRNCRYFFPACC-PSFZZMHHSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22+,23+,24-,25+,26-,27-,28+,29+/m1/s1 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 536.3 44445807 CHEMBL400876 BXGC0046890 n.a C10H16O ZJPQCBPMMANSBE-UHFFFAOYSA-N OC1CC2C(C1(C)C=C2)(C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h4-5,7-8,11H,6H2,1-3H3 4,7,7-trimethylbicyclo[2.2.1]hept-2-en-5-ol 152.12 572663 BXGC0046891 vestitol C16H16O4 XRVFNNUXNVWYTI-NSHDSACASA-N COc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc(c2)O InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1 (3R)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 272.1 182259 CHEMBL479145 BXGC0046892 Delphinidin 3-(6''-malonyl-glucoside) C24H22O15 FNFHDAUGLIPVPU-XQKZCQIMSA-O OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16-,20-,21+,22-,24-/m1/s1 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 552.11 14311158 BXGC0046893 Sonchuside H C21H34O9 FALKIRIZGCTQBY-PNTLOSRKSA-N OC[C@@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h9-18,20,22-26H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1 (3S,3aS,5aR,6R,9R,9aS,9bS)-9-(hydroxymethyl)-3,5a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one 430.22 15628130 BXGC0046894 Patrinene C15H24 MFZCTLBGRIJIGW-UHFFFAOYSA-N CC1=CCC2C1CC1CCC2(C1(C)C)C InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h5,11-13H,6-9H2,1-4H3 204.19 5320427 BXGC0046895 n.a C27H26O13 JWAHHFJXIOBPJA-WBYCZGBQSA-O OC[C@H]1O[C@@H](OC2=C(Oc3c4c2cc([o+]c4cc(c3)O)C(=O)C)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H26O13/c1-10(29)14-8-13-20-15(37-14)6-12(30)7-16(20)38-25(11-4-17(35-2)21(31)18(5-11)36-3)26(13)40-27-24(34)23(33)22(32)19(9-28)39-27/h4-8,19,22-24,27-28,32-34H,9H2,1-3H3,(H-,30,31)/p+1/t19-,22-,23+,24-,27+/m1/s1 560.15 BXGC0046896 n.a C7H14O6 DSCFFEYYQKSRSV-CTJUJGJMSA-N CO[C@@H]1[C@H](O)[C@H](O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5+,6-,7+ 194.08 BXGC0046897 10,11-Dihydro-dibenz[b,f]oxepin-2,4-diol C14H12O3 CYFMLBQMCKMNJT-UHFFFAOYSA-N Oc1cc2CCc3c(Oc2c(c1)O)cccc3 InChI=1S/C14H12O3/c15-11-7-10-6-5-9-3-1-2-4-13(9)17-14(10)12(16)8-11/h1-4,7-8,15-16H,5-6H2 5,6-dihydrobenzo[b][1]benzoxepine-1,3-diol 228.08 44572328 CHEMBL474974 BXGC0046898 7,2',4'-Trihydroxy-5-Methoxy-3-phenylcouMarin C16H12O6 FTOHMMMSWYNATM-UHFFFAOYSA-N COc1cc(O)cc2c1cc(c(=O)o2)c1ccc(cc1O)O InChI=1S/C16H12O6/c1-21-14-5-9(18)6-15-12(14)7-11(16(20)22-15)10-3-2-8(17)4-13(10)19/h2-7,17-19H,1H3 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxychromen-2-one 300.06 25015742 BXGC0046899 Elegansamine C29H36N2O6 WUEJGUJYZNAXBF-UHFFFAOYSA-N CON1c2ccccc2C2(C1=O)CC1N=C(C3CC2OCC13)C(CC1C(=O)OCC2C1C(O)CC2C)C InChI=1S/C29H36N2O6/c1-14-9-23(32)25-17(27(33)37-12-18(14)25)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3 508.26 5317023 BXGC0046900 (2R,3S)-2-(3-Hydroxy-5-Methoxyphenyl)-N-[2-(4-Hydroxyphenyl)Ethyl]-6-[(E)-3-[2-(4-Hydroxyphenyl)Ethylamino]-3-Oxoprop-1-Enyl]-2,3-Dihydro-1,4-Benzodioxine-3-Carboxamide C35H34N2O8 ABUYVRIWKJMSGL-RULIJYEHSA-N COc1cc(O)cc(c1)[C@H]1Oc2ccc(cc2O[C@@H]1C(=NCCc1ccc(cc1)O)O)/C=C/C(=NCCc1ccc(cc1)O)O InChI=1S/C35H34N2O8/c1-43-29-20-25(19-28(40)21-29)33-34(35(42)37-17-15-23-4-10-27(39)11-5-23)45-31-18-24(6-12-30(31)44-33)7-13-32(41)36-16-14-22-2-8-26(38)9-3-22/h2-13,18-21,33-34,38-40H,14-17H2,1H3,(H,36,41)(H,37,42)/b13-7+/t33-,34+/m1/s1 (2R,3S)-2-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-6-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide 610.23 71521886 CHEMBL2337122 BXGC0046901 mearnsetin C16H12O8 HKEQVXVLTOSXLQ-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one 332.05 10359384 CHEMBL484633 BXGC0046902 n.a C21H22O6 ALMMZKOPVITQNK-YZAYTREXSA-N OC/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@@H](O2)c1cc(OC)c2c(c1)OCO2 InChI=1S/C21H22O6/c1-12-15-7-13(5-4-6-22)8-16(23-2)20(15)27-19(12)14-9-17(24-3)21-18(10-14)25-11-26-21/h4-5,7-10,12,19,22H,6,11H2,1-3H3/b5-4+/t12-,19-/m1/s1 (E)-3-[(2R,3R)-7-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol 370.14 14018338 BXGC0046903 n.a C19H28O3 IIWOLNJDGXELID-FMCUIUPKSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC(=O)C2)C)C InChI=1S/C19H28O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11-12,14-15,17,20H,3-10H2,1-2H3/t11-,12-,14-,15-,17+,18-,19-/m0/s1 304.2 BXGC0046904 [S,(+)]-4,6-Dimethyl-2,4-octadienoic acid C10H16O2 ZTBFQZGCFALGOE-VZLNXUHBSA-N CC[C@@H](/C=C(/C=C/C(=O)O)\C)C InChI=1S/C10H16O2/c1-4-8(2)7-9(3)5-6-10(11)12/h5-8H,4H2,1-3H3,(H,11,12)/b6-5+,9-7+/t8-/m0/s1 (2E,4E,6S)-4,6-dimethylocta-2,4-dienoic acid 168.12 14589994 BXGC0046905 n.a C14H10O5 YVKJYPHPLKSTFL-UHFFFAOYSA-N CCC(=O)Oc1c2occc2cc2c1oc(=O)cc2 InChI=1S/C14H10O5/c1-2-10(15)18-14-12-9(5-6-17-12)7-8-3-4-11(16)19-13(8)14/h3-7H,2H2,1H3 258.05 BXGC0046906 (+)-Purpurin C24H24O7 YRLRQNVYUYVRRD-RLTFZFDCSA-N COc1cc2O[C@@H]3[C@H](c2c2c1C(=O)C[C@H](O2)c1ccccc1)[C@H](C(O3)(C)C)OC(=O)C InChI=1S/C24H24O7/c1-12(25)28-22-20-19-17(30-23(20)31-24(22,2)3)11-16(27-4)18-14(26)10-15(29-21(18)19)13-8-6-5-7-9-13/h5-9,11,15,20,22-23H,10H2,1-4H3/t15-,20+,22+,23-/m0/s1 424.15 44559427 CHEMBL516163 BXGC0046907 n.a C30H48O5 JPAXVSRGFJVPEU-YNEMAXQBSA-N O[C@@H]1C[C@@H]2[C@@]3([C@H]([C@]1(O)OC3)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C InChI=1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1 488.35 44576112 CHEMBL486470 BXGC0046908 n.a C10H17N7O9S CETRDCWBMBILAL-KSQVHPHASA-M N=C1N[C@@H]2[C@]3(N1)N(C[C@H](C3(O)O)OS(=O)(=O)O)C(=N)N([C@H]2COC(=N)[O-])O InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/p-1/b12-7+/t3-,4+,5-,9-/m0/s1 410.07 BXGC0046909 decarboxycitrinone C12H12O4 KSXQRSIXHZOLHH-UHFFFAOYSA-N Oc1cc(O)c2c(c1C)c(C)c(oc2=O)C InChI=1S/C12H12O4/c1-5-7(3)16-12(15)11-9(14)4-8(13)6(2)10(5)11/h4,13-14H,1-3H3 6,8-dihydroxy-3,4,5-trimethylisochromen-1-one 220.07 10775271 CHEMBL450945 BXGC0046910 3-epicycloeucalenol C30H50O HUNLTIZKNQDZEI-JXXYSSPJSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H]([C@H]2C)O)C)C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+/m1/s1 426.39 44423591 CHEMBL390109 BXGC0046911 Meliatoosenin H C31H40O11 BDDJYJXRSCPZJV-DDKVBAEISA-N CO[C@H]1OC[C@@]23[C@H]([C@@]1(C)[C@H](OC(=O)C)C[C@@H]2O)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](OC(=O)C)[C@@]2([C@H]1C(=O)C[C@H]2c1ccoc1)C)C)O InChI=1S/C31H40O11/c1-14(32)41-22-11-21(36)31-13-40-27(38-6)29(22,4)19(31)10-20(35)30(5)24-18(34)9-17(16-7-8-39-12-16)28(24,3)26(42-15(2)33)23(37)25(30)31/h7-8,12,17,19-22,24-27,35-36H,9-11,13H2,1-6H3/t17-,19-,20+,21-,22+,24+,25-,26-,27-,28-,29-,30-,31+/m 588.26 101562403 BXGC0046912 Isopropyl tiglate C8H14O2 VUPBIVVRPJDWNW-FNORWQNLSA-N C/C=C(/C(=O)OC(C)C)\C InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5+ propan-2-yl (E)-2-methylbut-2-enoate 142.1 5367745 BXGC0046913 methyl (z)-11-hexadecenoate C17H32O2 XBLFUMKMXKPZCT-SREVYHEPSA-N CCCC/C=C\CCCCCCCCCC(=O)OC InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h6-7H,3-5,8-16H2,1-2H3/b7-6- methyl (Z)-hexadec-11-enoate 268.24 11277200 BXGC0046914 Pacovatinin A C20H30O3 NTDYMFJJFRUEDG-LAABLSLUSA-N C=C1[C@@H](O)C[C@@H]2[C@]([C@H]1C/C=C/1\CCOC1=O)(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-15(7-6-14-8-11-23-18(14)22)20(4)10-5-9-19(2,3)17(20)12-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15-,16-,17-,20+/m0/s1 (3E)-3-[2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one 318.22 10041596 CHEMBL205885 BXGC0046915 nuatigenin C27H42O4 NELZMZLNTYWIPD-MLBSDYKWSA-N OC[C@]1(C)CC[C@@]2(O1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 430.31 440453 BXGC0046916 Europium citrate C8H10O4 GLJCPHKWYYCHCQ-UHFFFAOYSA-N COc1cc(O)c(cc1O)OC InChI=1S/C8H10O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4,9-10H,1-2H3 2,5-dimethoxybenzene-1,4-diol 170.06 97641 BXGC0046917 3-(4-Hydroxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-4H-1-benzopyran-4-one C21H20O10 TXLQONQJSWSJJX-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c(co3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-14-6-11(24)5-13-16(14)17(25)12(8-29-13)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 7-hydroxy-3-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 14583643 BXGC0046918 Kinetin C10H9N5O QANMHLXAZMSUEX-UHFFFAOYSA-N c1coc(c1)CNc1nc[nH]c2c1ncn2 InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) N-(furan-2-ylmethyl)-7H-purin-6-amine 215.08 3830 H35 39302 CHEMBL228792 BXGC0046919 debromohymenialdisine C11H11N5O2 JYRJOQGKGMHTOO-UHFFFAOYSA-N N=C1NC(=O)C(=C2CCNC(=O)c3c2cc[nH]3)N1 InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18) 4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one 245.09 135525717 16591 BXGC0046920 1,5-diphenylpentan-3-ol C17H20O YDNNOTNUWKPRNH-UHFFFAOYSA-N OC(CCc1ccccc1)CCc1ccccc1 InChI=1S/C17H20O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2 1,5-diphenylpentan-3-ol 240.15 12838510 BXGC0046921 n.a C45H73NO17 MFRSVSBUKADIDS-LDODABPESA-N OC[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C InChI=1S/C45H73NO17/c1-18-30-27(63-45(18)11-8-21(16-47)15-46-45)13-26-24-7-6-22-12-23(9-10-43(22,4)25(24)14-29(49)44(26,30)5)59-42-39(62-41-37(56)35(54)32(51)20(3)58-41)38(33(52)28(17-48)60-42)61-40-36(55)34(53)31(50)19(2)57-40/h6,18-21,23-42,46-56H,7-17H 899.49 BXGC0046922 n.a C20H18N2O6 MVURHKFCLQXZBX-QSWMPLQWSA-N OC[C@H]1O[C@@H](c2ccc3c(c2)n2c(=O)ccc4c2c3ccn4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H18N2O6/c23-8-14-17(25)18(26)19(27)20(28-14)9-1-2-10-11-5-6-21-12-3-4-15(24)22(16(11)12)13(10)7-9/h1-7,14,17-20,23,25-27H,8H2/t14-,17-,18+,19-,20+/m1/s1 382.12 BXGC0046923 adenanthin J C26H36O9 MSZRIKPXGUMGBV-PMFMSTFJSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)O)[C@@H](C2=C)O InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-23,30,32H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,22-,23+,25+,26+/m1/s1 492.24 11081505 CHEMBL468391 BXGC0046924 Nodulisporin D C21H20O4 DKRYQWDVVHWFJF-DOMZBBRYSA-N COc1cccc2c1c(O)ccc2[C@@H]1C[C@@H](C)Oc2c1c(O)ccc2 InChI=1S/C21H20O4/c1-12-11-15(21-16(22)6-4-8-19(21)25-12)13-9-10-17(23)20-14(13)5-3-7-18(20)24-2/h3-10,12,15,22-23H,11H2,1-2H3/t12-,15+/m1/s1 (2R,4S)-4-(4-hydroxy-5-methoxynaphthalen-1-yl)-2-methyl-3,4-dihydro-2H-chromen-5-ol 336.14 42605049 BXGC0046925 Rubiyunnanin G C45H56N6O14 UFHFLPHMMOIPGN-XIVIBABCSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H](C3)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H56N6O14/c1-22-39(57)47-23(2)42(60)49(4)30(17-25-7-12-28(53)13-8-25)41(59)48-24(3)43(61)51(6)32-18-26-9-14-29(15-10-26)63-34-20-27(19-31(40(58)46-22)50(5)44(32)62)11-16-33(34)64-45-38(56)37(55)36(54)35(21-52)65-45/h7-16,20,22-24,30-32,35-38,45 904.39 52944622 CHEMBL1288986 BXGC0046926 SUTHERLANDIOSIDE C C36H58O10 SVWHPFGWCGIUTH-SBIZFOGGSA-N OC[C@H]1O[C@@H](OC([C@H](CC[C@H]([C@H]2CC[C@@]3([C@]2(C)CC(=O)[C@@]24[C@H]3CC[C@@H]3[C@]4(C2)C(=O)C[C@H](C3(C)C)O)C)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-18(8-11-23(38)32(4,5)46-30-29(44)28(43)27(42)20(16-37)45-30)19-12-13-33(6)22-10-9-21-31(2,3)24(39)14-25(40)35(21)17-36(22,35)26(41)15-34(19,33)7/h18-24,27-30,37-39,42-44H,8-17H2,1-7H3/t18-,19-,20-,21+,22+,23+,24-,27-,28+,29-,30+,33+, 650.4 25137617 CHEMBL499425 BXGC0046927 n.a C31H44O6 MKDSBDQLSLPNOQ-KMXOKAAGSA-N COC(=O)[C@@]12CC[C@@]3([C@H](C1=CC(=O)[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C[C@]1(C[C@@H]3OC1=O)C)C InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22-,23-,27-,28+,29-,30+,31+/m0/s1 512.31 BXGC0046928 Benzofuran-5-Carbaldehyde C9H6O2 LLLBDLDNTMMZHL-UHFFFAOYSA-N O=Cc1ccc2c(c1)cco2 InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H 1-benzofuran-5-carbaldehyde 146.04 2773875 50037779 CHEMBL3358215 BXGC0046929 Taibairubescensin A C24H34O7 GNTVNVHWPBXBQA-LQXDNRCBSA-N CC(=O)O[C@H]1CC2(C)[C@@H](C([C@H]1OC(=O)C)(C)C)CC[C@]13[C@H]2[C@@H](O)C[C@](C1)(C(=C)C3=O)O InChI=1S/C24H34O7/c1-12-19(28)23-8-7-17-21(4,5)20(31-14(3)26)16(30-13(2)25)10-22(17,6)18(23)15(27)9-24(12,29)11-23/h15-18,20,27,29H,1,7-11H2,2-6H3/t15-,16-,17+,18-,20-,22?,23+,24-/m0/s1 434.23 5321600 BXGC0046930 OXA018 C14H13F3INO2 IQIBTXOQUDOMHI-QWKFWESOSA-N ICC1CN2C1(C(=O)OC[C@@H]2c1ccccc1)C(F)(F)F InChI=1S/C14H13F3INO2/c15-14(16,17)13-10(6-18)7-19(13)11(8-21-12(13)20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10?,11-,13?/m1/s1 (2S)-7-(iodomethyl)-2-phenyl-6-(trifluoromethyl)-4-oxa-1-azabicyclo[4.2.0]octan-5-one 410.99 56605412 BXGC0046931 Oblongifolin D C43H58O6 OGBLTDAGYQWRIK-RPBVFHEQSA-N CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(C/C=C(/CCC=C(C)C)\C)C[C@@H](C2(C)C)C/C=C(/CCC=C(C)C)\C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C43H58O6/c1-27(2)13-11-15-30(7)17-19-33-26-42(23-22-31(8)16-12-14-28(3)4)38(47)36(37(46)32-18-20-34(44)35(45)25-32)39(48)43(40(42)49,41(33,9)10)24-21-29(5)6/h13-14,17-18,20-22,25,33,44-45,47H,11-12,15-16,19,23-24,26H2,1-10H3/b30-17+,31-22+/t33-,4 670.42 CHEMBL509795 BXGC0046932 sesaminone C20H18O7 RZIWMSJDPYUACC-LRDNONRASA-N OC[C@@H]1[C@H](OC[C@H]1C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-7-13-14(19(22)11-1-3-15-17(5-11)26-9-24-15)8-23-20(13)12-2-4-16-18(6-12)27-10-25-16/h1-6,13-14,20-21H,7-10H2/t13-,14+,20+/m0/s1 1,3-benzodioxol-5-yl-[(3S,4R,5S)-5-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)oxolan-3-yl]methanone 370.11 158370 BXGC0046933 Forrestiin A C20H26O4 BGBIOFODGUKISW-YFTISJBYSA-N O=C1C=CC(O1)/C=C/[C@H]1C(=C(O)C(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H26O4/c1-12-14(8-6-13-7-9-15(21)24-13)20(4)11-5-10-19(2,3)18(20)17(23)16(12)22/h6-9,13-14,18,22H,5,10-11H2,1-4H3/b8-6+/t13?,14-,18-,20+/m0/s1 2-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 330.18 5317380 BXGC0046934 (+)-Fenchone C10H16O LHXDLQBQYFFVNW-XCBNKYQSSA-N O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 (1R,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one 152.12 1201521 BXGC0046935 pyrethrosin C17H22O5 JJMLQAVFDJXJAL-VQHVLOKHSA-N CC(=O)OC1/C=C(\C)/CCC2C(CC3C1C(=C)C(=O)O3)(C)O2 InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7+ 306.15 12314793 CHEMBL1968658 BXGC0046936 2,4,6-Trimethoxyphenol glucoside C15H22O9 YBNSHGZGFVJIGM-VVSAWPALSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c1-20-7-4-8(21-2)14(9(5-7)22-3)24-15-13(19)12(18)11(17)10(6-16)23-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2,4,6-trimethoxyphenoxy)oxane-3,4,5-triol 346.13 23259943 BXGC0046937 aegicerin C30H48O3 HAORCLCFRZGQJZ-FZUFEACKSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)CC(=O)[C@@]1([C@H]3CC(C)(C)CC1)CO2)C)C InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-22,31H,8-18H2,1-7H3/t19-,20+,21+,22-,26-,27+,28-,29+,30-/m0/s1 456.36 15558423 CHEMBL522394 BXGC0046938 Rupestonic acid C15H20O3 ZFHSKBJBODQVBX-RKWZHAFESA-N C[C@H]1CCC(CC2=C(C(=O)CC12)C)C(=C)C(=O)O InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11?,12?/m0/s1 2-[(8S)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid 248.14 5321022 BXGC0046939 n.a C15H20O4 WMVRNUCMFRNMFV-GIUVSWJFSA-N C/C/1=C\[C@@H](O)[C@H]2[C@H](C[C@@]3([C@@H](CC1)O3)C)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-5-12-15(3,19-12)7-11-13(10(16)6-8)9(2)14(17)18-11/h6,10-13,16H,2,4-5,7H2,1,3H3/b8-6+/t10-,11+,12-,13+,15-/m1/s1 264.14 BXGC0046940 n.a C19H14O12 KNURQRIPZJJYQO-MLMLWEKWSA-N O[C@@H]1CO[C@@H]([C@@H]([C@H]1O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19-/m1/s1 434.05 BXGC0046941 n.a C23H30O6 FUFHSLKNBJRCDG-PXZGAOKCSA-N COc1cc(ccc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3/t13-,14+,21-,22+/m0/s1 (2S,3S,4R,5R)-2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolane 402.2 76328343 CHEMBL3105539 BXGC0046942 AKOS015729984 C15H18N2O NQTMQERLPBHIAG-UHFFFAOYSA-N COCc1ccccc1NCc1ccccc1N InChI=1S/C15H18N2O/c1-18-11-13-7-3-5-9-15(13)17-10-12-6-2-4-8-14(12)16/h2-9,17H,10-11,16H2,1H3 2-[[2-(methoxymethyl)anilino]methyl]aniline 242.14 66385053 BXGC0046943 Ecdysterone C27H44O7 NKDFYOWSKOHCCO-QUOJMMGDSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@]([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26-,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 3032482 CHEMBL490151 BXGC0046944 Violaxanthin A C40H56O4 SZCBXWMUOPQSOX-RXRVNUMISA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@@]12O[C@@]2(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t3 (1S,3S,6R)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,3S,6R)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 600.42 101341894 BXGC0046945 Prionoid D C20H24O4 OCTDHGFZGVITEW-UHFFFAOYSA-N CC(C1=Cc2ccc(c(c2C(=O)C1=O)C(=O)CCC(O)(C)C)C)C InChI=1S/C20H24O4/c1-11(2)14-10-13-7-6-12(3)16(17(13)19(23)18(14)22)15(21)8-9-20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3 8-(4-hydroxy-4-methylpentanoyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione 328.17 11566103 BXGC0046946 Lotoideside E C40H68O12 WDNRGOKAQYUFRP-YOEWCGPGSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H](CC3)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)CC[C@H]1[C@@]2(C)C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]2C(O)(C)C InChI=1S/C40H68O12/c1-35(2)26(52-34-31(47)29(45)22(43)18-50-34)12-14-38(6)25-10-9-24-37(5)13-11-19(36(3,4)48)27(37)20(41)15-39(24,7)40(25,8)16-23(32(35)38)51-33-30(46)28(44)21(42)17-49-33/h19-34,41-48H,9-18H2,1-8H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28- (2S,3R,4S,5R)-2-[[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen- 740.47 102465337 BXGC0046947 n.a C40H60O13 SNLSBBDTADGDTQ-IJKSGDNUSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OC(=O)C)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C InChI=1S/C40H60O13/c1-18-9-12-40(48-16-18)19(2)30-27(53-40)15-26-24-8-7-22-13-23(42)14-29(39(22,6)25(24)10-11-38(26,30)5)51-37-35(32(44)28(17-47-37)50-21(4)41)52-36-34(46)33(45)31(43)20(3)49-36/h7,19-20,23-37,42-46H,1,8-17H2,2-6H3/t19-,20-,23+,24+,25-,26- 748.4 BXGC0046948 5-Methoxy-2,2-Dimethyl-6-[(1E)-3-Methylbuta-1,3-Dienyl]Pyrano[2,3-H]Chromen-8-One C20H20O4 AKGXRWOSGJLLNQ-VOTSOKGWSA-N COc1c2C=CC(Oc2c2c(c1/C=C/C(=C)C)oc(=O)cc2)(C)C InChI=1S/C20H20O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6-11H,1H2,2-5H3/b7-6+ 5-methoxy-2,2-dimethyl-6-[(1E)-3-methylbuta-1,3-dienyl]pyrano[2,3-h]chromen-8-one 324.14 5321265 50428434 CHEMBL2334004 BXGC0046949 3,7-Dihydroxy-5,3',4'-trimethoxyflavone C18H16O7 JVPXWOZUJXXSRX-UHFFFAOYSA-N COc1cc(ccc1OC)c1oc2cc(O)cc(c2c(=O)c1O)OC InChI=1S/C18H16O7/c1-22-11-5-4-9(6-12(11)23-2)18-17(21)16(20)15-13(24-3)7-10(19)8-14(15)25-18/h4-8,19,21H,1-3H3 2-(3,4-dimethoxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one 344.09 14234929 CHEMBL2043333 BXGC0046950 Cucurbitoside G C24H36O12 KIGAVGWAFUGRJT-OFQQMQLXSA-N OCCc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)C(CC)C)O)O InChI=1S/C24H36O12/c1-3-13(2)21(30)32-11-24(31)12-33-23(20(24)29)36-19-18(28)17(27)16(10-26)35-22(19)34-15-6-4-14(5-7-15)8-9-25/h4-7,13,16-20,22-23,25-29,31H,3,8-12H2,1-2H3/t13?,16-,17-,18+,19-,20+,22-,23+,24-/m1/s1 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate 516.22 101385801 BXGC0046951 1,3Z,6Z,9Z-Heneicosatetraene C21H36 HFDJMLREALXHAD-JTBMWNAQSA-N CCCCCCCCCCC/C=C\C/C=C\C/C=C\C=C InChI=1S/C21H36/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,5,7,11,13,17,19H,1,4,6,8-10,12,14-16,18,20-21H2,2H3/b7-5-,13-11-,19-17- (3Z,6Z,9Z)-henicosa-1,3,6,9-tetraene 288.28 23255044 BXGC0046952 Flavenochromane C C21H20O6 FHQZGKHNFJNQLJ-UHFFFAOYSA-N COc1cc2OC(C)(C)CCc2c2c1c(=O)c(O)c(o2)c1ccc(cc1)O InChI=1S/C21H20O6/c1-21(2)9-8-13-14(27-21)10-15(25-3)16-17(23)18(24)19(26-20(13)16)11-4-6-12(22)7-5-11/h4-7,10,22,24H,8-9H2,1-3H3 3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one 368.13 11451469 BXGC0046953 n.a C35H60O6 XWPUVGRUJWXYTP-OTNNAFRGSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1C2=CC[C@H]2[C@]1(C)CC[C@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h11,20-24,26-33,36-39H,7-10,12-19H2,1-6H3/t21-,22-,23-,24-,26-,27+,28-,29-,30-,31+,32-,33-,34+,35-/m1/s1 576.44 BXGC0046954 n.a C61H100O26 RVYFXVTTXBANSJ-BLQHTOJISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@H](CC)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@ InChI=1S/C61H100O26/c1-11-28-36(66)39(69)45(75)52(80-28)86-47-40(70)35(65)25(3)79-53(47)83-33-21-56(4,5)20-27-26-12-13-31-58(7)16-15-32(59(8,23-63)30(58)14-17-61(31,10)60(26,9)19-18-57(27,33)6)82-55-49(43(73)42(72)46(84-55)50(76)77)87-54-48(41(71)37(67)29 1248.65 BXGC0046955 epi-Deoxyarteannuin B C15H20O2 FRCNDCUEKFCJQI-HTUGSXCWSA-N CC1=C[C@@]23[C@@H](CC1)[C@H](C)CC[C@H]3C(=C)C(=O)O2 InChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10,12-13H,3-7H2,1-2H3/t10-,12+,13+,15+/m1/s1 (3aS,6R,6aS,10aR)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-2-one 232.15 13969118 BXGC0046956 Beta-Hydroxypropiovanillone C10H12O4 NXCPMSUBVRGTSE-UHFFFAOYSA-N OCCC(=O)c1ccc(c(c1)OC)O InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one 196.07 75142 CHEMBL485875 BXGC0046957 4-nitrobenzoate C7H5NO4 OTLNPYWUJOZPPA-UHFFFAOYSA-M [O-]C(=O)c1ccc(cc1)N(=O)=O InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1 4-nitrobenzoate 166.01 4419940 50340073 BXGC0046958 Ethylisoheptadecanoate C19H38O2 XIGHSXXUOBTIJH-UHFFFAOYSA-N CCOC(=O)CCCCCCCCCCCCCC(C)C InChI=1S/C19H38O2/c1-4-21-19(20)17-15-13-11-9-7-5-6-8-10-12-14-16-18(2)3/h18H,4-17H2,1-3H3 ethyl 15-methylhexadecanoate 298.29 5317250 BXGC0046959 n.a C30H38O6 QGRCUWMDPQZUNT-IATCNONPSA-N C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]([C@]13C2=C(C)[C@H](C1)C[C@]13C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2[C@]2(C)O[C@@H]2C1)(C)O InChI=1S/C30H38O6/c1-13-6-7-19-24(22-18(13)10-20-28(22,5)36-20)35-26(32)29(19)11-16-12-30(29)21(14(16)2)23-17(8-9-27(30,4)33)15(3)25(31)34-23/h15-20,22-24,33H,1,6-12H2,2-5H3/t15-,16-,17-,18-,19+,20+,22-,23+,24-,27-,28+,29+,30+/m0/s1 494.27 BXGC0046960 Withalongolide B C28H38O6 OZBFGYQTKGOIKC-NSYRIIBJSA-N OC[C@@]12C(=O)C=C[C@@H]([C@@]32O[C@@H]3C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1[C@@H]([C@H]1CC(=C(C(=O)O1)C)C)C)C)O InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 470.27 56649344 CHEMBL1934452 BXGC0046961 Sagittasine B C39H50O20 PQZJXEWQVSDENQ-ACCUKZJVSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H50O20/c1-13(2)6-8-17-21(55-38-32(51)29(48)26(45)22(12-40)56-38)11-19(42)23-27(46)35(33(57-34(17)23)16-7-9-20(52-5)18(41)10-16)58-39-36(30(49)25(44)15(4)54-39)59-37-31(50)28(47)24(43)14(3)53-37/h6-7,9-11,14-15,22,24-26,28-32,36-45,47-51H,8,12H 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4- 838.29 101437361 BXGC0046962 n.a C69H102O31 MRFSJXKHMLJMDI-SGHJQQNSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O[C@@H]2OC[C@@H]([C@@H] InChI=1S/C69H102O31/c1-29-53(97-58-49(81)45(77)39(27-91-58)95-57-48(80)43(75)35(73)26-90-57)47(79)51(83)59(92-29)98-55-52(84)54(96-42(74)15-11-31-10-13-36(88-8)37(22-31)89-9)30(2)93-61(55)100-63(87)68-19-18-64(3,4)23-33(68)32-12-14-40-65(5)24-34(72)56(99- 1426.64 BXGC0046963 .alpha.-panasinsen C15H24 WHXUZXDWQKUIJL-CFVMTHIKSA-N CC1=CCC[C@]2([C@]31CC([C@@H]3CC2)(C)C)C InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h6,12H,5,7-10H2,1-4H3/t12-,14+,15-/m0/s1 (2aS,4aR,8aS)-2,2,4a,8-tetramethyl-1,2a,3,4,5,6-hexahydrocyclobuta[i]indene 204.19 91748736 BXGC0046964 Deacetylgedunin C26H32O6 HCEYJYMNIQHPPK-DXTZDJJUSA-N O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)[C@H](O)C[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16+,18-,19+,20-,23-,24+,25+,26-/m1/s1 440.22 3034112 CHEMBL465423 BXGC0046965 Caesaldekarin A C22H32O4 ALHFWFVPZTXDOE-WKPPJLGDSA-N CC(=O)O[C@@H]1C[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C InChI=1S/C22H32O4/c1-13-15-7-10-25-18(15)12-17-16(13)11-19(26-14(2)23)22(24)20(3,4)8-6-9-21(17,22)5/h7,10,13,16-17,19,24H,6,8-9,11-12H2,1-5H3/t13-,16-,17-,19+,21+,22+/m0/s1 [(4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate 360.23 10383930 BXGC0046966 6-Ethyl-4,4-dimethyl-2-chromanone C13H16O2 GEZUEVJBQGETFG-UHFFFAOYSA-N CCc1ccc2c(c1)C(C)(C)CC(=O)O2 InChI=1S/C13H16O2/c1-4-9-5-6-11-10(7-9)13(2,3)8-12(14)15-11/h5-7H,4,8H2,1-3H3 6-ethyl-4,4-dimethyl-3H-chromen-2-one 204.12 605048 BXGC0046967 soya-cerebroside I C40H75NO9 HOMYIYLRRDTKAA-OMWTXZRHSA-N CCCCCCCCCCCCCC[C@H](C(=NC([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32?,33-, (2R)-2-hydroxy-N-[(3R,4E,8E)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide 713.54 6444148 BXGC0046968 pingbeimine C C27H43NO6 GNDFCKYSZIORHG-UHFFFAOYSA-N OC1CCC2(C(C1)C(=O)C(C1C2CC2C1(O)CC(C1C2CN2CC(C)CCC2C1(C)O)O)O)C InChI=1S/C27H43NO6/c1-13-4-5-20-26(3,33)21-15(12-28(20)11-13)16-9-17-22(27(16,34)10-19(21)30)24(32)23(31)18-8-14(29)6-7-25(17,18)2/h13-22,24,29-30,32-34H,4-12H2,1-3H3 477.31 5320600 BXGC0046969 n.a C17H19NO5 ZSTPNQLNQBRLQF-XQZRWRMTSA-N CO[C@@H]1C=C[C@@]23[C@@H](C1)N(C[C@@H]2O)[C@H](c1c3cc2OCOc2c1)O InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14-,15+,16+,17-/m1/s1 317.13 BXGC0046970 (E)-N-[(2S,3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-2-Hydroxy-10,13-Dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide C28H46N2O2 HPMZAZCMGAGHFS-SYDZCELUSA-N C/C=C(/C(=N[C@@H]1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](N(C)C)C)C)O)\C InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,15,18,20-25,31H,9-14,16H2,1-7H3,(H,29,32)/b17-8+/t18-,20-,21+,22-,23-,24+,25-,27+,28-/m0/s1 (E)-N-[(2S,3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 442.36 11430659 50421636 CHEMBL139424 BXGC0046971 Auriculine C31H45NO8 FQXZITIIHQHGBC-LLAIXQACSA-N OC[C@H]1O[C@@H](Oc2c(CC=C(C)C)cc(cc2CC=C(C)C)C(=O)OC[C@@H]2CCN3[C@@H]2CCC3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H45NO8/c1-18(2)7-9-20-14-23(30(37)38-17-22-11-13-32-12-5-6-24(22)32)15-21(10-8-19(3)4)29(20)40-31-28(36)27(35)26(34)25(16-33)39-31/h7-8,14-15,22,24-28,31,33-36H,5-6,9-13,16-17H2,1-4H3/t22-,24+,25+,26+,27-,28+,31-/m0/s1 [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 559.31 11972460 BXGC0046972 n.a C24H30O14 SMTKSCGLXONVGL-MUCSSEFLSA-N C=C[C@H]1[C@@H](OC=C([C@@H]1CCOC(=O)c1cc(O)c(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12-,16+,18-,19+,20+,23+,24+/m1/s1 542.16 BXGC0046973 n.a C16H26O4 GPOKPUXLJPSKPE-OJLVUWQFSA-N COC(=O)C(=C)[C@@H]1CC[C@@]2([C@](C1)(O)[C@@](C)(O)CCC2)C InChI=1S/C16H26O4/c1-11(13(17)20-4)12-6-9-14(2)7-5-8-15(3,18)16(14,19)10-12/h12,18-19H,1,5-10H2,2-4H3/t12-,14-,15+,16+/m1/s1 methyl 2-[(2R,4aR,8S,8aS)-8,8a-dihydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate 282.18 10085194 CHEMBL452244 BXGC0046974 11-O-alpha-L-rhamnosyl-(1-6)-beta-D-glucopyranosyl rutaecarpine C30H33N3O11 DNQCYAUQIUWPOA-ARCHFJHNSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1ccc2c(c1)[nH]c1c2CCn2c1nc1ccccc1c2=O InChI=1S/C30H33N3O11/c1-12-21(34)23(36)25(38)29(42-12)41-11-19-22(35)24(37)26(39)30(44-19)43-13-6-7-14-15-8-9-33-27(20(15)31-18(14)10-13)32-17-5-3-2-4-16(17)28(33)40/h2-7,10,12,19,21-26,29-31,34-39H,8-9,11H2,1H3/t12-,19+,21-,22+,23+,24-,25+,26+,29+,30+/m0 611.21 17757759 BXGC0046975 n.a C12H22O11 GUBGYTABKSRVRQ-GFVAERMHSA-N OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10+,11-,12-/m0/s1 342.12 BXGC0046976 1,3,5,7-cyclooctatetraene C8H8 KDUIUFJBNGTBMD-DLMDZQPMSA-N C1=CC=CC=CC=C1 InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7- cyclooctatetraene 104.06 637866 BXGC0046977 dehydrocorydalmine C20H19NO4 VQSYXVWEZATIHL-UHFFFAOYSA-O COc1cc2c(cc1OC)CCn1c2cc2ccc(=[O+])c(c2c1)OC InChI=1S/C20H19NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,8-11H,6-7H2,1-3H3/p+1 2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol 338.14 3083983 50328691 CHEMBL1618061 BXGC0046978 DENDROMONILISIDE A C21H34O8 HOFNOWPHWMXFGN-BIRWAAROSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]([C@@H]3[C@@H]4[C@@]2(C)[C@](C)(CC4)C3=O)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O8/c1-19(2,27)10-7-12(21(4)9-5-6-20(21,3)17(26)13(9)10)29-18-16(25)15(24)14(23)11(8-22)28-18/h9-16,18,22-25,27H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,16-,18+,20-,21-/m1/s1 414.23 44559639 CHEMBL453294 BXGC0046979 n.a C30H24O12 SHYPVJZSIOEHJY-CJMSXUQOSA-N Oc1cc(O)c2c(c1)OC1([C@@H]([C@@H]2c2c(O)cc3c(c2O1)C[C@@H]([C@@H](O3)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H24O12/c31-13-7-19(36)24-23(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-20(37)10-22-14(28(25)42-30)9-21(38)27(40-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29+,30?/m0/s1 576.13 BXGC0046980 Rel-Murrangatin C15H16O5 DKEANOQWICTXTP-UONOGXRCSA-N COc1ccc2c(c1[C@H]([C@H](C(=C)C)O)O)oc(=O)cc2 InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14+/m0/s1 8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one 276.1 181514 CHEMBL3426680 BXGC0046981 n.a C20H30O4 OWNWFRHZRFTKOX-FMPVVUMJSA-N OCC[C@@]1(C)CC[C@]2(C(=C[C@@H]3[C@H]4[C@]2(C)CCC[C@@]4(C(=O)O3)C)C1)O InChI=1S/C20H30O4/c1-17(9-10-21)7-8-20(23)13(12-17)11-14-15-18(2,16(22)24-14)5-4-6-19(15,20)3/h11,14-15,21,23H,4-10,12H2,1-3H3/t14-,15-,17-,18+,19+,20-/m1/s1 334.21 BXGC0046982 Stellaria cyclopeptide C24H34N6O7 PLNSLJPHSLOJGU-AHKPKIPKSA-N O=CCN=C(CN=C(/C(=C/c1ccc(cc1)O)/N=C([C@H](C(C)C)N=C([C@@H](N=C([C@@H](N)C)O)C)O)O)O)O InChI=1S/C24H34N6O7/c1-13(2)20(30-22(35)15(4)28-21(34)14(3)25)24(37)29-18(11-16-5-7-17(32)8-6-16)23(36)27-12-19(33)26-9-10-31/h5-8,10-11,13-15,20,32H,9,12,25H2,1-4H3,(H,26,33)(H,27,36)(H,28,34)(H,29,37)(H,30,35)/b18-11-/t14-,15-,20-/m0/s1 (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-[(Z)-1-(4-hydroxyphenyl)-3-oxo-3-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]prop-1-en-2-yl]-3-methylbutanamide 518.25 6444028 BXGC0046983 Isoskimmianine C14H13NO4 LPUGGFROWXFRHP-UHFFFAOYSA-N COc1c(OC)ccc2c1n(C)c1c(c2=O)cco1 InChI=1S/C14H13NO4/c1-15-11-8(4-5-10(17-2)13(11)18-3)12(16)9-6-7-19-14(9)15/h4-7H,1-3H3 7,8-dimethoxy-9-methylfuro[2,3-b]quinolin-4-one 259.08 621199 BXGC0046984 Zizyberenalic acid C30H44O3 GUPQNHIGLNUBOG-HYYJCJJOSA-N O=CC1=CC([C@H]2[C@@]1(C)C1CCC3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1(C3[C@@H](CC1)C(=C)C)C(=O)O)(C)C InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21?,22-,23?,24?,27+,28+,29-,30-/m0/s1 452.33 15958448 BXGC0046985 n.a C20H24N2O HBANJVNTZZZBNW-NCLAMWEWSA-N O=C1[C@@H]2CC[C@@]3([C@H]1[C@H](NC2(C)C)Cc1c3[nH]c2c1cccc2)C InChI=1S/C20H24N2O/c1-19(2)13-8-9-20(3)16(17(13)23)15(22-19)10-12-11-6-4-5-7-14(11)21-18(12)20/h4-7,13,15-16,21-22H,8-10H2,1-3H3/t13-,15+,16-,20+/m0/s1 308.19 21578492 BXGC0046986 isodiospyrin C22H14O6 OEEOHKZVBKYMBA-UHFFFAOYSA-N O=C1C=CC(=O)c2c1cc(C)c(c2O)c1c(C)cc(c2c1C(=O)C=CC2=O)O InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3 5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione 374.08 99298 CHEMBL1992900 BXGC0046987 1-Naphthalenecarboxylicacid, decahydro-8-hydroxy-4-methyl-7-methylene-, (1R,4R,4aS,8S,8aS)- C13H20O3 XACYWOIFXCHTPH-BRANHHFCSA-N O[C@@H]1C(=C)CC[C@@H]2[C@H]1[C@@H](CC[C@H]2C)C(=O)O InChI=1S/C13H20O3/c1-7-3-6-10(13(15)16)11-9(7)5-4-8(2)12(11)14/h7,9-12,14H,2-6H2,1H3,(H,15,16)/t7-,9+,10-,11+,12-/m1/s1 (1R,4R,4aS,8S,8aS)-8-hydroxy-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid 224.14 71355939 BXGC0046988 Tyrosol C8H10O2 YCCILVSKPBXVIP-NMQOAUCRSA-N OCCc1cc([2H])c(c(c1)[2H])O InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2/i3D,4D 2,6-dideuterio-4-(2-hydroxyethyl)phenol 138.07 10773058 BXGC0046989 diapocynin C18H18O6 HLNDPICGHQGWSU-UHFFFAOYSA-N COc1cc(cc(c1O)c1cc(cc(c1O)OC)C(=O)C)C(=O)C InChI=1S/C18H18O6/c1-9(19)11-5-13(17(21)15(7-11)23-3)14-6-12(10(2)20)8-16(24-4)18(14)22/h5-8,21-22H,1-4H3 330.11 9927489 CHEMBL38775 BXGC0046990 astragaloside A C41H68O14 QMNWISYXSJWHRY-ZZLDRFQDSA-N OCC1OC(O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)OC2OCC(C(C2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)C)C(C(C1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20?,21-,22?,23-,24-,25+ 784.46 74787536 BXGC0046991 brandisianin D C22H20O8 XHRAWCRTNOGRCB-JOCHJYFZSA-N OC[C@@]1(C)C=Cc2c(O1)cc(c1c2occ(c1=O)c1cc(OC)c(cc1OC)O)O InChI=1S/C22H20O8/c1-22(10-23)5-4-11-17(30-22)8-15(25)19-20(26)13(9-29-21(11)19)12-6-18(28-3)14(24)7-16(12)27-2/h4-9,23-25H,10H2,1-3H3/t22-/m1/s1 (8R)-5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-(hydroxymethyl)-8-methylpyrano[2,3-h]chromen-4-one 412.12 24180632 CHEMBL400360 BXGC0046992 angelol-J C17H22O6 SPEUNNBYNAGBGC-HZPDHXFCSA-N CCO[C@@H]([C@H](C(O)(C)C)O)c1cc2ccc(=O)oc2cc1OC InChI=1S/C17H22O6/c1-5-22-15(16(19)17(2,3)20)11-8-10-6-7-14(18)23-12(10)9-13(11)21-4/h6-9,15-16,19-20H,5H2,1-4H3/t15-,16-/m1/s1 6-[(1R,2R)-1-ethoxy-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one 322.14 10087472 BXGC0046993 beta-D-Arabinopyranose C5H10O5 SRBFZHDQGSBBOR-SQOUGZDYSA-N O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1 (2R,3S,4R,5R)-oxane-2,3,4,5-tetrol 150.05 444173 SEJ BXGC0046994 n.a C21H32O9 KICWVYURWOVHAU-QSRMXYNLSA-N OC[C@@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H32O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h10-18,20,22-26H,1,3-8H2,2H3/t10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1 428.2 BXGC0046995 Lonijaposide R C30H33NO11 NESGKYFUGBYZKP-PPHHKDQVSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)[C@@H](C(=O)[O-])Cc1ccccc1)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H33NO11/c1-2-19-20(11-10-18-9-6-12-31(14-18)22(28(38)39)13-17-7-4-3-5-8-17)21(27(36)37)16-40-29(19)42-30-26(35)25(34)24(33)23(15-32)41-30/h2-12,14,16,19-20,22-26,29-30,32-35H,1,13,15H2,(H-,36,37,38,39)/b11-10+/t19-,20+,22-,23-,24-,25+,26-,29+, (2R)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-3-phenylpropanoate 583.21 76309955 CHEMBL3092665 BXGC0046996 Thioguanine C5H5N5S WYWHKKSPHMUBEB-UHFFFAOYSA-N N=c1nc(S)c2c([nH]1)[nH]cn2 InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) 2-amino-3,7-dihydropurine-6-thione 167.03 2723601 DX4 50200099 CHEMBL727 BXGC0046997 CRASSOCOLIDE B C24H34O7 LAMMZPFXVZNLLB-KYGCZYSXSA-N C/C/1=C\CC[C@@](C)(O)[C@@H](OC(=O)C)C[C@H]2[C@H]([C@H](/C(=C/CC1)/C)OC(=O)C)OC(=O)C2=C InChI=1S/C24H34O7/c1-14-9-7-11-15(2)21(30-18(5)26)22-19(16(3)23(27)31-22)13-20(29-17(4)25)24(6,28)12-8-10-14/h10-11,19-22,28H,3,7-9,12-13H2,1-2,4-6H3/b14-10+,15-11+/t19-,20+,21+,22-,24-/m1/s1 [(3aR,5S,6R,9E,13E,15S,15aR)-15-acetyloxy-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate 434.23 11995280 CHEMBL518212 BXGC0046998 2,6-bis(1-phenylethyl)phenol C22H22O NYPMHOYLEBBBGY-CALCHBBNSA-N C[C@H](c1cccc(c1O)[C@@H](c1ccccc1)C)c1ccccc1 InChI=1S/C22H22O/c1-16(18-10-5-3-6-11-18)20-14-9-15-21(22(20)23)17(2)19-12-7-4-8-13-19/h3-17,23H,1-2H3/t16-,17+ 2-[(1S)-1-phenylethyl]-6-[(1R)-1-phenylethyl]phenol 302.17 44445793 CHEMBL398564 BXGC0046999 bavachin C20H20O4 OAUREGNZECGNQS-LJQANCHMSA-N CC(=CCc1cc2C(=O)C[C@@H](Oc2cc1O)c1ccc(cc1)O)C InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m1/s1 (2R)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 324.14 26436537 BXGC0047000 Decoside C30H42O8 XDINVKJVUMOLAN-IHHPVCIFSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2C3=CC(=O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C InChI=1S/C30H42O8/c1-16-27(33)23(35-4)14-26(37-16)38-19-7-9-28(2)18(12-19)5-6-21-22(28)13-24(31)29(3)20(8-10-30(21,29)34)17-11-25(32)36-15-17/h11,13,16,18-21,23,26-27,33-34H,5-10,12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,23-,26-,27-,28-,29-,30-/m0/s1 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 530.29 6325039 BXGC0047001 n.a C27H30O16 ZQJYNVLDGVALIX-VQUJBUDCSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)30)23-25(19(34)17-12(31)5-10(29)6-15(17)40-23)43-27-22(37)20(35)24(16(7-28)41-27)42-26-21(36)18(33)13(32)8-39-26/h2-6,13,16,18,20-22,24,26-33,35-37H,7-8H2,1H3/t13-,16-,18+,20-,21-,22-,24-,26-,27+/m1/s1 610.15 BXGC0047002 picrinine C20H22N2O3 BDXYPHKGNUGUFG-UHFFFAOYSA-N COC(=O)C1C2CC3C45C1(CC(O4)N3CC2=CC)c1ccccc1N5 InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3 338.16 6738085 BXGC0047003 2-PENTENENITRILE C5H7N ISBHMJZRKAFTGE-UHFFFAOYSA-N CCC=CC#N InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3 pent-2-enenitrile 81.06 25833 CHEMBL3185046 BXGC0047004 (+)-(8S,8'R)-9'-acetoxy-4,4'-dihydroxy-3,3',5'-trimethoxylignan C23H30O7 UBVTXRWIGGYYPO-KSSFIOAISA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1cc(OC)c(c(c1)OC)O)COC(=O)C)C InChI=1S/C23H30O7/c1-14(8-16-6-7-19(25)20(10-16)27-3)18(13-30-15(2)24)9-17-11-21(28-4)23(26)22(12-17)29-5/h6-7,10-12,14,18,25-26H,8-9,13H2,1-5H3/t14-,18-/m0/s1 [(2R,3S)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-3-methylbutyl] acetate 418.2 53359579 CHEMBL1812791 BXGC0047005 Erycibenin A C20H20O7 ZTEAOMCBLMDBDX-INIZCTEOSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)C[C@@H](C(O)(C)C)O InChI=1S/C20H20O7/c1-20(2,26)16(23)7-12-14(22)8-15-17(18(12)24)19(25)13(9-27-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-24,26H,7H2,1-2H3/t16-/m0/s1 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one 372.12 11337736 CHEMBL241817 BXGC0047006 1-Oxocryptotanshinone C19H18O4 FUWBBIWGILZPAC-VIFPVBQESA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1C(=O)CCC2(C)C InChI=1S/C19H18O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9H,6-8H2,1-3H3/t9-/m0/s1 (1R)-1,6,6-trimethyl-1,2,7,8-tetrahydronaphtho[1,2-g][1]benzofuran-9,10,11-trione 310.12 9995530 CHEMBL519694 BXGC0047007 n.a C16H12O4 GYHPJTFMAULRDT-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)O InChI=1S/C16H12O4/c1-19-13-7-4-11-8-14(16(18)20-15(11)9-13)10-2-5-12(17)6-3-10/h2-9,17H,1H3 268.07 BXGC0047008 Carvone oxide C10H14O2 YGMNGQDLUQECTO-SFGNSQDASA-N CC(=C)[C@H]1CC(=O)[C@]2([C@@H](C1)O2)C InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9+,10-/m0/s1 (1R,3R,6R)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-5-one 166.1 442462 BXGC0047009 5-[6-O-(D-Apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy]-3-methoxyphenol C18H26O12 VHABNKNNMSYNCL-FQXXIRCGSA-N COc1cc(cc(c1)O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O12/c1-26-9-2-8(20)3-10(4-9)29-16-14(23)13(22)12(21)11(30-16)5-27-17-15(24)18(25,6-19)7-28-17/h2-4,11-17,19-25H,5-7H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxy-5-methoxyphenoxy)oxane-3,4,5-triol 434.14 101405537 BXGC0047010 (3R,6S)-6-Hydroxylasiodiplodin C17H24O5 DGMDZTUKWDQSTB-YPMHNXCESA-N COc1cc(O)cc2c1C(=O)O[C@H](C)CC[C@H](CCCC2)O InChI=1S/C17H24O5/c1-11-7-8-13(18)6-4-3-5-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13+/m1/s1 (6S,9R)-6,15-dihydroxy-13-methoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 308.16 101765495 CHEMBL3319026 BXGC0047011 n.a C10H14O3 JHAZVELQNMEUTR-ZETCQYMHSA-N COc1ccc(c(c1)O)C[C@@H](O)C InChI=1S/C10H14O3/c1-7(11)5-8-3-4-9(13-2)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3/t7-/m0/s1 2-[(2S)-2-hydroxypropyl]-5-methoxyphenol 182.09 BXGC0047012 n.a C16H24O6 CPNJJSKYGOUCLT-YHCCRNOVSA-N C[C@@H]1CC[C@H]([C@@H](O1)O[C@@H]1OC=C([C@@H]2[C@H]1[C@@H](C)CC2)C(=O)O)O InChI=1S/C16H24O6/c1-8-3-5-10-11(14(18)19)7-20-16(13(8)10)22-15-12(17)6-4-9(2)21-15/h7-10,12-13,15-17H,3-6H2,1-2H3,(H,18,19)/t8-,9+,10+,12+,13+,15-,16-/m0/s1 312.16 BXGC0047013 n.a C13H21NO2 UVHGSMZRSVGWDJ-LKQNJMEQSA-N C/C=C(/C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)\C InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12+ 223.16 CHEMBL2107196 BXGC0047014 n.a C17H16O2 FGUBFGWYEYFGRK-HNNXBMFYSA-N Cc1cc2O[C@@H](CC(=O)c2c(c1)C)c1ccccc1 InChI=1S/C17H16O2/c1-11-8-12(2)17-14(18)10-15(19-16(17)9-11)13-6-4-3-5-7-13/h3-9,15H,10H2,1-2H3/t15-/m0/s1 252.12 BXGC0047015 ludongnin F C21H30O5 YPVJSAYFTDREBJ-YHDMYULQSA-N CO[C@@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1CC[C@H](C2)[C@H](C3=O)C)C InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13-,14+,15-,17-,19+,20-,21+/m1/s1 362.21 11268457 CHEMBL467205 BXGC0047016 Lactiflorin C23H26O10 KEMSOUIGHYEWRY-PDQVMUKXSA-N OC[C@H]1OC2OC3CC4(C)OC(=O)C5(C3(O[C@@H]2[C@H]([C@@H]1O)O)CC45)COC(=O)c1ccccc1 InChI=1S/C23H26O10/c1-21-8-14-23(32-17-16(26)15(25)12(9-24)30-19(17)31-14)7-13(21)22(23,20(28)33-21)10-29-18(27)11-5-3-2-4-6-11/h2-6,12-17,19,24-26H,7-10H2,1H3/t12-,13?,14?,15-,16+,17-,19?,21?,22?,23?/m1/s1 462.15 5318917 CHEMBL1078658 BXGC0047017 (23S,24S)-1beta-(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyloxy)-5alpha-spirosta-5,25(27)-diene-3beta,23,24-triol C38H58O14 ZXEKAAXICIEPTM-VYZHAIAJSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O)C)C1)C InChI=1S/C38H58O14/c1-15-13-48-38(33(46)27(15)41)16(2)26-24(52-38)12-22-20-7-6-18-10-19(39)11-25(37(18,5)21(20)8-9-36(22,26)4)50-35-32(29(43)23(40)14-47-35)51-34-31(45)30(44)28(42)17(3)49-34/h6,16-17,19-35,39-46H,1,7-14H2,2-5H3/t16-,17-,19+,20+,21-,22-,23 738.38 10818777 CHEMBL502227 BXGC0047018 Makisterone D C29H48O7 FGBRCLVMUKRABR-ZQSRMBIWSA-N CC(C(C(O)C)CC([C@@]([C@H]1CCC2([C@]1(C)CCC1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C InChI=1S/C29H48O7/c1-15(2)17(16(3)30)11-25(34)28(6,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,4)18(19)7-9-27(24,29)5/h12,15-18,20,22-25,30,32-36H,7-11,13-14H2,1-6H3/t16?,17?,18?,20-,22+,23-,24-,25?,26+,27+,28+,29?/m0/s1 (2S,3R,5R,10R,13R,17S)-17-[(2R)-2,3-dihydroxy-5-(1-hydroxyethyl)-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 508.34 5319226 BXGC0047019 Cornudentanone C22H34O5 JIUGZSYPFREDLG-HXUWFJFHSA-N CCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3/t20-/m1/s1 [(2R)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate 378.24 46191017 BXGC0047020 Cryptocaryone C17H14O4 PTLQMLWEJRHXDU-VHIARPGFSA-N O/C(=C/1\C(=O)C=C[C@H]2[C@@H]1CC(=O)O2)/C=C/c1ccccc1 InChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m0/s1 (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3a,7a-dihydro-3H-1-benzofuran-2,5-dione 282.09 10379026 CHEMBL1782085 BXGC0047021 verticine C27H45NO3 IUKLSMSEHKDIIP-BZMYINFQSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1 431.34 131900 BXGC0047022 n.a C20H26O7 OSDPTYFEGRMKHP-FSLKQHLSSA-N CO[C@]1(C)C[C@]2(O[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC(=C)C2)OC(=O)C(=C)C)O InChI=1S/C20H26O7/c1-10(2)17(21)25-13-7-11(3)8-20(23)9-19(5,24-6)16(27-20)15-14(13)12(4)18(22)26-15/h13-16,23H,1,3-4,7-9H2,2,5-6H3/t13-,14+,15-,16+,19+,20-/m0/s1 378.17 BXGC0047023 germacrene D C15H24 GAIBLDCXCZKKJE-YZJXYJLZSA-N C/C/1=C\CCC(=C)/C=C/C(CC1)C(C)C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+ (1E,6E)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene 204.19 6436582 BXGC0047024 Aplysiatoxin C32H47BrO10 RHJPBGWFGOAEID-BEDNPZBZSA-N CO[C@H](c1cc(O)ccc1Br)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@H](O)C)C InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1 670.24 21672114 CHEMBL1256416 BXGC0047025 Azukisaponin II C42H68O14 OKIHRVKXRCAJFQ-RVAPODRHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,2 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth 796.46 13326387 BXGC0047026 n.a C23H28O8 QLEYCCSZYVKRKW-ZMPRRUGASA-N OC[C@@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)OC)C(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)22-15(11-24)16(12-31-22)21(25)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3/t15-,16+,22-/m1/s1 [(3R,4S,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone 432.18 24787585 BXGC0047027 Calyxin M/C-9''-Epicalyxin M C35H34O8 GCOWWPYRPQXGML-YWKCAHPZSA-N COc1cc2O[C@H](C[C@H](c2c2c1C(=O)CC(O2)c1ccc(cc1)O)C[C@H](CCc1ccc(cc1)O)O)c1ccc(cc1)O InChI=1S/C35H34O8/c1-41-31-19-32-33(35-34(31)28(40)18-30(43-35)22-7-14-26(38)15-8-22)23(17-29(42-32)21-5-12-25(37)13-6-21)16-27(39)11-4-20-2-9-24(36)10-3-20/h2-3,5-10,12-15,19,23,27,29-30,36-39H,4,11,16-18H2,1H3/t23-,27+,29-,30?/m1/s1 (8R,10R)-10-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2,8-bis(4-hydroxyphenyl)-5-methoxy-3,8,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-4-one 582.23 21588172 CHEMBL457496 BXGC0047028 n.a C15H20O5 HOSMFPQDFZLVEZ-GJUAHTKHSA-N OC/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2[C@H](C/C(=C\CC1)/C=O)O)C InChI=1S/C15H20O5/c1-9-14-12(18)5-10(7-16)3-2-4-11(8-17)6-13(14)20-15(9)19/h3,6-7,9,12-14,17-18H,2,4-5,8H2,1H3/b10-3+,11-6-/t9-,12-,13+,14+/m0/s1 280.13 BXGC0047029 Squamone C35H62O7 PAFMHAFYJMTISR-XEGZBDPNSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCC(=O)CCCCC1CC(C(=O)O1)CC(=O)C)O)O InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3/t28?,30?,31-,32-,33-,34-/m0/s1 5-[(11S)-11-hydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one 594.45 10100031 CHEMBL443714 BXGC0047030 apigenin-7-o-glucuronide C22H20O10 UMWXTVDNHZRTBS-SKCKGXGISA-N OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3cc2O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)C)O InChI=1S/C22H20O10/c1-9-18(26)20(21(28)29)32-22(19(9)27)31-17-8-16-12(6-14(17)25)13(24)7-15(30-16)10-2-4-11(23)5-3-10/h2-9,18-20,22-23,25-27H,1H3,(H,28,29)/t9-,18-,19+,20-,22+/m0/s1 (2S,3S,4S,5R,6S)-3,5-dihydroxy-6-[6-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-methyloxane-2-carboxylic acid 444.11 92131275 BXGC0047031 malic acid C4H6O5 BJEPYKJPYRNKOW-DOCFYQGNSA-N OC(=O)[13CH2][C@H](C(=O)O)O InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1/i1+1 (2S)-2-hydroxybutanedioic acid 134.02 10953564 BXGC0047032 n.a C19H30O4 YZAUWAJUMSUXFZ-LZPUMUNXSA-N O[C@@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@H]2[C@H]1[C@@]1(C)CCCC[C@@]1(C(=O)C2)O InChI=1S/C19H30O4/c1-17-10-13(20)16-11(12(17)5-6-14(17)21)9-15(22)19(23)8-4-3-7-18(16,19)2/h11-14,16,20-21,23H,3-10H2,1-2H3/t11-,12-,13+,14-,16+,17-,18+,19-/m0/s1 322.21 BXGC0047033 n.a C22H22O6 YNVZSDKDLGZWAV-KFXAOSDLSA-N COc1ccc(cc1OC)/C=C/1\[C@H](COC1=O)Cc1ccc2c(c1)OCCO2 InChI=1S/C22H22O6/c1-24-18-5-3-15(11-20(18)25-2)10-17-16(13-28-22(17)23)9-14-4-6-19-21(12-14)27-8-7-26-19/h3-6,10-12,16H,7-9,13H2,1-2H3/b17-10+/t16-/m0/s1 382.14 BXGC0047034 5-hydroxy-8-methoxypsoralen C12H8O5 XPFCGZWOHNGDSP-UHFFFAOYSA-N COc1c2oc(=O)ccc2c(c2c1occ2)O InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3 4-hydroxy-9-methoxyfuro[3,2-g]chromen-7-one 232.04 5385192 BXGC0047035 ansaspirolide C24H26O4 KKXDPTDDMLHVAK-POLTTXONSA-N CCC/C=C/1\OC(=O)C2=CC3CCC12[C@]1(OC(=O)c2c1cccc2)[C@@H]3CCC InChI=1S/C24H26O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6-7,9-11,14-15,17H,3-5,8,12-13H2,1-2H3/b20-11-/t15?,17-,23?,24+/m1/s1 378.18 44575265 CHEMBL482223 BXGC0047036 Schkuhrin II C25H34O9 QROCDJUXOWBONV-KHSPWKLASA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\C2C1C(=C)C(=O)O2)/C)OC(=O)C(C(C)C)O)/C)\CO InChI=1S/C25H34O9/c1-13(2)22(28)25(31)32-18-7-6-14(3)10-19(34-24(30)17(12-27)8-9-26)21-16(5)23(29)33-20(21)11-15(18)4/h6,8,11,13,18-22,26-28H,5,7,9-10,12H2,1-4H3/b14-6+,15-11-,17-8+/t18-,19+,20?,21?,22?/m0/s1 [(4R,6E,9S,10Z)-9-(2-hydroxy-3-methylbutanoyl)oxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate 478.22 5321184 BXGC0047037 1-Peroxyferolide C17H22O7 IHYLMNWQQGXGJT-TYVJZBCKSA-N OO[C@@H]1CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H](CC1=C)OC(=O)C)C(=C)C(=O)O2 InChI=1S/C17H22O7/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-14(13)15-17(4,23-15)6-5-11(8)24-20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13-,14+,15-,17-/m1/s1 338.14 442290 CHEMBL518136 BXGC0047038 lappaconitine C32H44N2O8 NWBWCXBPKTTZNQ-HZSJEBRYSA-N CCN1C[C@@]2(CC[C@@H]([C@]34C1C(C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20?,22+,23-,24+,25+,26?,27+,29-,30+,31+, 584.31 9896038 BXGC0047039 Asterinin F C26H35N5O7 YNCJJDMLQALZHH-QIJZPMMNSA-N OC[C@@H](C(=N[C@H](c1ccccc1)CC(=N[C@H](C(=O)OC)CC)O)O)N=C([C@@H](NC(=O)c1ccc[nH]1)CC)O InChI=1S/C26H35N5O7/c1-4-17(29-24(35)19-12-9-13-27-19)23(34)31-21(15-32)25(36)30-20(16-10-7-6-8-11-16)14-22(33)28-18(5-2)26(37)38-3/h6-13,17-18,20-21,27,32H,4-5,14-15H2,1-3H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t17-,18-,20-,21-/m0/s1 methyl (2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate 529.25 101687156 BXGC0047040 Gypenoside XLV C47H80O17 NYWYXGQOIGCXCN-XKQHPEFQSA-N OC[C@H]1O[C@@H](OC2CCC3C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-21(2)10-9-15-47(8,64-43-40(58)37(55)34(52)29(62-43)20-59-41-38(56)35(53)32(50)22(3)60-41)25-14-17-46(7)31(25)27(49)18-26-23-11-12-30(44(4,5)24(23)13-16-45(26,46)6)63-42-39(57)36(54)33(51)28(19-48)61-42/h10,22-43,48-58H,9,11-20H2,1-8H (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[12-hydroxy-4,4,8,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-me 916.54 5317919 BXGC0047041 3'-Hydroxy-4'-methoxy-7-(6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy)isoflavone C27H30O14 UJFILKCKDPSIPS-FGXGINFVSA-N COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O14/c1-36-17-5-2-11(6-15(17)28)14-8-37-18-7-12(3-4-13(18)20(14)30)40-27-25(35)23(33)22(32)19(41-27)10-39-26-24(34)21(31)16(29)9-38-26/h2-8,16,19,21-29,31-35H,9-10H2,1H3/t16-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 578.16 73603980 CHEMBL3092854 BXGC0047042 Eucommin A C27H34O12 GLGVEKKQPFRBAS-OTCNXJMZSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3/t14-,15-,20-,21-,22+,23-,24+,25+,27+/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 550.21 45482331 CHEMBL573786 BXGC0047043 Oxiran-2-Ylmethyl 2-Methylprop-2-Enoate C7H10O3 VOZRXNHHFUQHIL-UHFFFAOYSA-N CC(=C)C(=O)OCC1CO1 InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 oxiran-2-ylmethyl 2-methylprop-2-enoate 142.06 7837 CHEMBL1333073 BXGC0047044 Stigmasta-4,22-diene-3,6-dione C29H44O2 XWHBTBBUPBKDBB-IZDHLYCQSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C InChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione 424.33 10455054 BXGC0047045 n.a C20H30O2 VINLDSTZNWURGA-PANQXIRQSA-N C=C[C@@H]1C(=CC[C@@H]2[C@@H]1CC[C@@H]1[C@@]2(C)CCC(=O)C1(C)C)CO InChI=1S/C20H30O2/c1-5-14-13(12-21)6-8-16-15(14)7-9-17-19(2,3)18(22)10-11-20(16,17)4/h5-6,14-17,21H,1,7-12H2,2-4H3/t14-,15-,16-,17+,20+/m1/s1 302.22 BXGC0047046 piperchabaoside A C21H30O11 USNYZEMLEKKCHR-WSQSDKIMSA-N OC[C@H]1O[C@@H](OC/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C21H30O11/c22-9-12-14(24)15(25)17(27)21(30-12)32-19-13(10-23)31-20(18(28)16(19)26)29-8-4-7-11-5-2-1-3-6-11/h1-7,12-28H,8-10H2/b7-4+/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21+/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 458.18 44521560 BXGC0047047 n.a C49H80O19 FKYIDLGPGAGAHN-HDFSLNGOSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@](O2)(C)[C@H]2[C@H](O)C[C@@]3([C@]2(C)CC[C@@]24[C@@H]3C[C@H]([C@H]3[C@]4(C2)CC[C@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H80O19/c1-21-30(55)32(57)34(59)40(62-21)66-37-36(63-22(2)51)25(54)19-61-42(37)65-28-11-13-49-20-48(49)15-14-45(7)39(24(53)17-46(45,8)27(48)16-23(52)38(49)43(28,3)4)47(9)12-10-29(67-47)44(5,6)68-41-35(60)33(58)31(56)26(18-50)64-41/h21,23-42,50, 972.53 BXGC0047048 n.a C28H48O SGNBVLSWZMBQTH-UDYKRWBFSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@H]2CC[C@@]2([C@H]3CC[C@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C1)C InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24+,25+,26-,27+,28+/m1/s1 400.37 BXGC0047049 n.a C17H16O5 RCTMSAUURUEHIC-VMPITWQZSA-N COc1cc(O)c(c(c1C)O)C(=O)/C=C/c1ccc(cc1)O InChI=1S/C17H16O5/c1-10-15(22-2)9-14(20)16(17(10)21)13(19)8-5-11-3-6-12(18)7-4-11/h3-9,18,20-21H,1-2H3/b8-5+ 300.1 BXGC0047050 Scandione C16H12O7 LIBXIJWGDDLJBP-UHFFFAOYSA-N COc1ccc(c(c1)O)C(=O)C(=O)c1cc2OCOc2cc1O InChI=1S/C16H12O7/c1-21-8-2-3-9(11(17)4-8)15(19)16(20)10-5-13-14(6-12(10)18)23-7-22-13/h2-6,17-18H,7H2,1H3 1-(6-hydroxy-1,3-benzodioxol-5-yl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione 316.06 643011 BXGC0047051 clausine F C19H19NO3 PAQIMQDRJHTGBI-UHFFFAOYSA-N COC(=O)c1cc(O)c2c(c1CC=C(C)C)c1ccccc1[nH]2 InChI=1S/C19H19NO3/c1-11(2)8-9-12-14(19(22)23-3)10-16(21)18-17(12)13-6-4-5-7-15(13)20-18/h4-8,10,20-21H,9H2,1-3H3 methyl 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carboxylate 309.14 132514 CHEMBL519276 BXGC0047052 Sacranoside A C21H34O10 ZNYZPDGJGQZDPM-LSDNZIRGSA-N O[C@H]1[C@H](O)[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]1O)OCC1=CC[C@H]2C[C@@H]1C2(C)C InChI=1S/C21H34O10/c1-21(2)10-4-3-9(11(21)5-10)6-28-20-18(27)16(25)15(24)13(31-20)8-30-19-17(26)14(23)12(22)7-29-19/h3,10-20,22-27H,4-8H2,1-2H3/t10-,11-,12-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1 (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 446.22 10503531 BXGC0047053 swertiamacroside C21H28O13 VMCOATNLXZKVSB-JRQIJAMCSA-N O=C(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C21H28O13/c1-8-14(25)16(27)18(29)20(32-8)31-7-12-15(26)17(28)19(30)21(33-12)34-13(24)5-3-9-2-4-10(22)11(23)6-9/h2-6,8,12,14-23,25-30H,7H2,1H3/b5-3+/t8-,12+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 488.15 6443992 BXGC0047054 Heraclenol C16H16O6 FOINLJRVEBYARJ-LLVKDONJSA-N O=c1ccc2c(o1)c(OC[C@H](C(O)(C)C)O)c1c(c2)cco1 InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one 304.09 73253 CHEMBL1173444 BXGC0047055 Zingibroside R1 C42H66O14 WJQOMUVKRDJBGZ-COUNGWPASA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-32(29(47)28(46)31(55-35)33(49)50)56-34-30(48)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2- 794.45 10395524 BXGC0047056 8-Methyloctahydrocoumarin C10H16O2 PLUKUDPETUOLLD-UHFFFAOYSA-N O=C1CCC2C(O1)C(C)CCC2 InChI=1S/C10H16O2/c1-7-3-2-4-8-5-6-9(11)12-10(7)8/h7-8,10H,2-6H2,1H3 8-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one 168.12 565323 BXGC0047057 Isotanshinone I C18H12O3 XYKZSUXWBGUGQV-UHFFFAOYSA-N Cc1coc2c1C(=O)c1c(C2=O)c2cccc(c2cc1)C InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)18-14(16(13)19)10(2)8-21-18/h3-8H,1-2H3 4,8-dimethylnaphtho[2,1-f][1]benzofuran-7,11-dione 276.08 623940 BXGC0047058 7-Methyl-4-triacontanone C51H102O SUSYZTSDLDVSMD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCC(=O)CCC)C InChI=1S/C51H102O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-50(3)48-49-51(52)46-5-2/h50H,4-49H2,1-3H3 7-methylpentacontan-4-one 730.79 5319794 BXGC0047059 16alpha-Hydroxy-3beta-[6-O-[2-O-(beta-D-xylopyranosyl)-alpha-L-arabinopyranosyl]-2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]olean-12-en-28-oic acid C52H84O22 AZFFBGWLLZUTDW-SITIIBQWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-6 (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5 1060.55 54581282 CHEMBL1765591 BXGC0047060 n.a C31H48O8 FJZNVZINAUUQFE-CJQXTVDTSA-N COC(=O)[C@]1(CO)[C@H](O)[C@@H](O)C[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(C)C[C@@H](O)[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C31H48O8/c1-26(2)11-12-30(24(36)37)18(13-26)17-7-8-20-27(3)14-19(33)23(35)31(16-32,25(38)39-6)21(27)9-10-28(20,4)29(17,5)15-22(30)34/h7,18-23,32-35H,8-16H2,1-6H3,(H,36,37)/t18-,19+,20-,21+,22-,23-,27+,28-,29+,30-,31+/m1/s1 548.33 BXGC0047061 3-(2-((1R,4As,5R,8As)-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-6-Oxodecahydronaphthalen-1-Yl)Ethyl)Furan-2(5H)-One C20H28O4 ROPZFDGMJDAXOR-LPWQTFTOSA-N OC[C@]1(C)C(=O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-16,21H,1,4-8,10-12H2,2-3H3/t15-,16+,19+,20+/m1/s1 4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one 332.2 44577190 CHEMBL511890 BXGC0047062 n.a C20H22O7 UZPAQQKUESDTHD-UYSIFFEZSA-N COc1cc(ccc1O)[C@@H]([C@@H]([C@@H](O)C)C)OC(=O)c1ccc2c(c1)OCO2 InChI=1S/C20H22O7/c1-11(12(2)21)19(13-4-6-15(22)17(8-13)24-3)27-20(23)14-5-7-16-18(9-14)26-10-25-16/h4-9,11-12,19,21-22H,10H2,1-3H3/t11-,12+,19-/m1/s1 374.14 BXGC0047063 Taxchinin G C28H40O11 KKYDBSIOPKKLQL-VZVRQYNNSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)C(=C)[C@@H](O)C[C@@H]1OC(=O)C)C)OC(=O)C)C(O)(C)C InChI=1S/C28H40O11/c1-12-18(33)10-20(37-15(4)30)27(9)22(12)24(38-16(5)31)28(26(7,8)35)11-19(36-14(3)29)13(2)21(28)23(34)25(27)39-17(6)32/h18-20,22-25,33-35H,1,10-11H2,2-9H3/t18-,19-,20-,22-,23+,24-,25-,27+,28-/m0/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-2,5,10-triacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] acetate 552.26 5321680 BXGC0047064 Forsticine C24H39NO7 DUPNDNNJUMHNTR-UHFFFAOYSA-N COCC12CCC(C34C2C(O)C(C3N(C1)CC)C1(C2C4CC(C2O)(C(C1)OC)O)O)OC InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-13(31-3)24-12-8-22(28)14(32-4)9-23(29,15(12)20(22)27)16(19(24)25)17(26)18(21)24/h12-20,26-29H,5-11H2,1-4H3 453.27 185130 BXGC0047065 n.a C20H20O5 IXOGBQKENCHXCF-OQLLNIDSSA-N O=C/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/CCC(=O)C(=C)C InChI=1S/C20H20O5/c1-13(2)16(22)8-7-15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-6,9,11-12H,1,7-8,10H2,2-3H3/b15-9+ 340.13 BXGC0047066 26-O-glucopyranosyl-22-hydroxyfurostane-2,3,26-triol-3-O-glucopyranosyl-1-2-(xylopyranosyl-1-3)-glucopyranosyl-1-4-galactopyranoside C56H94O29 PYVSHVUPVKOSBE-YYBGWXCUSA-N OCC1OC(OC2C[C@@H]3CC[C@@H]4[C@@H](C3(C[C@H]2O)C)CCC2([C@H]4CC3C2[C@@H]([C@@](O3)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)O)O InChI=1S/C56H94O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-5 1230.59 401298 CHEMBL1968031 BXGC0047067 n.a C30H34O5 ZDTLFNOHFIIPHR-HHHXNRCGSA-N CC(=CCc1c(C)cc(c2c1[C@@H](O)c1c(C2=O)c(O)c2c(c1CC=C(C)C)OC(C=C2)(C)C)O)C InChI=1S/C30H34O5/c1-15(2)8-10-18-17(5)14-21(31)24-22(18)27(33)23-19(11-9-16(3)4)29-20(12-13-30(6,7)35-29)26(32)25(23)28(24)34/h8-9,12-14,27,31-33H,10-11H2,1-7H3/t27-/m1/s1 474.24 BXGC0047068 azadirachtin H C33H42O14 ILMJTWSQVCYIKY-YAYGENDCSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@@H]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)O)C(=O)OC)\C InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23 662.26 16722121 CHEMBL504820 BXGC0047069 Didesmethylrocaglamide C27H27NO7 RMNPQEWLGQURNX-PXIJUOARSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=N)O)O)c(OC)cc(c3)OC InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1 (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide 477.18 397614 DB15496 CHEMBL583207 BXGC0047070 n.a C30H22O10 LYBUQSTWQONGEQ-RBISFHTESA-N Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc1c2c(c(o1)c1ccc(cc1)O)C(=O)c1cc(O)cc(c1O)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(36)11-18-20(34)12-23-24(30(18)40-28)25(29(39-23)14-3-7-16(32)8-4-14)27(38)19-9-17(33)10-21(35)26(19)37/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1 542.12 BXGC0047071 Glycyroside C27H30O13 TUUBGLDJKKCMRH-UHFFFAOYSA-N OCC1OC(Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)C(C(C1O)O)OC1OCC(C1O)(O)CO InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-10-36-18-8-15(6-7-16(18)20(17)30)38-25-23(22(32)21(31)19(9-28)39-25)40-26-24(33)27(34,11-29)12-37-26/h2-8,10,19,21-26,28-29,31-34H,9,11-12H2,1H3 7-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one 562.17 44257223 BXGC0047072 n.a C18H16O6 YORFGPDHNOBVBM-LAQIPUCWSA-N C/C=C/c1occ(c(=O)c1)[C@H]1OC(=O)c2c1c(OC)cc(c2)OC InChI=1S/C18H16O6/c1-4-5-10-7-14(19)13(9-23-10)17-16-12(18(20)24-17)6-11(21-2)8-15(16)22-3/h4-9,17H,1-3H3/b5-4+/t17-/m1/s1 328.09 BXGC0047073 n.a C25H34O12 RWJNOPLVEMMIFF-VQCHMSJISA-N OCCCc1ccc(c(c1)O)O[C@H]([C@@H](c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)CO InChI=1S/C25H34O12/c1-34-18-10-14(5-7-17(18)36-25-24(33)23(32)22(31)20(12-28)37-25)21(30)19(11-27)35-16-6-4-13(3-2-8-26)9-15(16)29/h4-7,9-10,19-33H,2-3,8,11-12H2,1H3/t19-,20+,21+,22+,23-,24+,25+/m0/s1 526.21 BXGC0047074 Clethroidoside F C56H90O25 HHORBZPRWXKSQO-LKWZKNPLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)C)CO3)O)C)C)[C@ InChI=1S/C56H90O25/c1-23(59)74-44-45(75-24(2)60)55-22-73-56(31(55)16-50(44,3)4)15-11-30-52(7)13-12-33(51(5,6)29(52)10-14-53(30,8)54(56,9)17-32(55)62)79-48-42(81-47-41(70)38(67)35(64)26(18-57)76-47)37(66)28(21-72-48)78-49-43(39(68)36(65)27(19-58)77-49)80-4 1162.58 56601861 CHEMBL1928000 BXGC0047075 Soyasaponin A5 C52H84O23 OJWHMUYCAOTQRN-WSQOCFLISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)OC2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C52H84O23/c1-47(2)16-22-21-8-9-27-49(4)12-11-28(71-46-39(33(61)32(60)38(73-46)42(66)67)74-45-35(63)31(59)30(58)25(17-53)70-45)50(5,20-54)26(49)10-13-52(27,7)51(21,6)15-14-48(22,3)41(40(47)65)75-44-36(64)37(24(56)19-69-44)72-43-34(62)29(57)23(55)1 (2S,3S,4S,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen- 1076.54 6326065 BXGC0047076 Dioseptemloside C C40H64O13 OHPRJWKWLCREEE-ZYVUPTDFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](CO3)(C)CO)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C40H64O13/c1-19-28-26(53-40(19)13-12-37(3,17-42)18-48-40)15-25-23-7-6-21-14-22(8-10-38(21,4)24(23)9-11-39(25,28)5)50-36-33(47)31(45)34(27(16-41)51-36)52-35-32(46)30(44)29(43)20(2)49-35/h6,19-20,22-36,41-47H,7-18H2,1-5H3/t19-,20-,22-,23+,24-,25-,2 752.43 101855148 BXGC0047077 Isorosefuran C10H14O OGQMYOKLFYJRGZ-UHFFFAOYSA-N CC(=C)CCc1occc1C InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h6-7H,1,4-5H2,2-3H3 3-methyl-2-(3-methylbut-3-enyl)furan 150.1 5319998 BXGC0047078 Narcissin C28H32O16 KEIZXGINFPDITQ-GEBJFKNCSA-N COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-14(39-2)12(30)5-10/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 624.17 5320020 BXGC0047079 n.a C20H20O4 VOGSGMTZZJCGMI-IBGZPJMESA-N CC(=C)[C@H]1Oc2c(C1)c(O)c(cc2)C(=O)CCc1ccc(cc1)O InChI=1S/C20H20O4/c1-12(2)19-11-16-18(24-19)10-8-15(20(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-4,6-8,10,19,21,23H,1,5,9,11H2,2H3/t19-/m0/s1 324.14 BXGC0047080 SafflominB C48H54O27 STJDRLLBELOEQZ-DYVJFHQDSA-N OC[C@H]([C@H]([C@@H]([C@H](C(C1=C(O)C(=C(/C=C/c2ccc(cc2)O)O)C(=O)C(C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C1=C(O)C(=C(/C=C/c2ccc(cc2)O)O)C(=O)C(C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C48H54O27/c49-13-22(56)30(57)36(63)35(62)27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(68)47(72,43(28)70)45-39(66)37(64)31(58)23(14-50)74-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(69)48(73,44(29)71)46-40(67)38(65)32(59)24(15-51)75-46/h 4-[(2S,3R,4R,5R)-1-[2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]-2,3,4,5,6-pentahydroxyhexyl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphen 1062.29 101241647 BXGC0047081 Evofolin C C14H18O2 ROCWIPIJKMWFFA-ONEGZZNKSA-N OC/C=C/c1ccc(cc1)OCC=C(C)C InChI=1S/C14H18O2/c1-12(2)9-11-16-14-7-5-13(6-8-14)4-3-10-15/h3-9,15H,10-11H2,1-2H3/b4-3+ (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol 218.13 44445795 CHEMBL251915 BXGC0047082 Rataniaphenol Iii C18H16O3 LYELQAFKYBUWAN-ONEGZZNKSA-N C/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1OC)O InChI=1S/C18H16O3/c1-3-4-12-5-8-16-13(9-12)10-18(21-16)15-7-6-14(19)11-17(15)20-2/h3-11,19H,1-2H3/b4-3+ 3-methoxy-4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol 280.11 14213215 50391880 CHEMBL2147423 BXGC0047083 Isopropyl tiglate C8H14O2 VUPBIVVRPJDWNW-ALCCZGGFSA-N C/C=C(\C(=O)OC(C)C)/C InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5- propan-2-yl (Z)-2-methylbut-2-enoate 142.1 6432902 BXGC0047084 PIPERENONE C22H28O6 IYGFCSHMPLAHTK-WBBCYVCWSA-N C=CCC1=C[C@]2(OC)[C@H](C)[C@H](O[C@@]2(CC1=O)OC)c1ccc(c(c1)OC)OC InChI=1S/C22H28O6/c1-7-8-16-12-21(26-5)14(2)20(28-22(21,27-6)13-17(16)23)15-9-10-18(24-3)19(11-15)25-4/h7,9-12,14,20H,1,8,13H2,2-6H3/t14-,20+,21+,22-/m1/s1 (2S,3R,3aS,7aR)-2-(3,4-dimethoxyphenyl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one 388.19 36406703 CHEMBL33562 BXGC0047085 n.a C57H96O31 VVVNNOGIULCUGV-DJTVESQWSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@]3(O)CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H InChI=1S/C57H96O31/c1-20(19-78-49-42(72)38(68)34(64)28(14-58)80-49)5-10-57(77)21(2)33-26(88-57)11-24-22-6-9-56(76)13-27(25(63)12-55(56,4)23(22)7-8-54(24,33)3)79-50-45(75)41(71)46(32(18-62)84-50)85-53-48(87-52-44(74)40(70)36(66)30(16-60)82-52)47(37(67)31(1 1276.59 101584206 BXGC0047086 4-[(2R)-2-[(1R,3R,5S)-3,5-Dimethyl-2-Oxocyclohexyl]-2-Hydroxyethyl]Piperidine-2,6-Dione C15H23NO4 YPHMISFOHDHNIV-LUTQBAROSA-N C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9+,11+,12+/m0/s1 4-[(2R)-2-[(1R,3R,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione 281.16 6604199 63645 CHEMBL1358722 BXGC0047087 O-Demethyldemethoxycurcumin C19H16O5 YZCBFQDXCIWDOS-BQYBEJQRSA-N O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O InChI=1S/C19H16O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-11,20,23-24H,12H2/b8-3+,9-4+ (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione 324.1 25055438 CHEMBL1083516 BXGC0047088 Ursolic Acid C30H48O3 WCGUUGGRBIKTOS-GPOJBZKASA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 456.36 64945 6Q5 50148911 CHEMBL169 BXGC0047089 Erythrosine C20H8I4O5.2Na RAGZEDHHTPQLAI-UHFFFAOYSA-L O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)[O-])I)[O-].[Na+].[Na+] InChI=1S/C20H8I4O5.2Na/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h1-6,25-26H;;/q;2*+1/p-2 disodium;2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate 833.64 12961638 BXGC0047090 n.a C27H30O17 ICOFFFPLOLKWPZ-OWNIHXIWSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O17/c28-6-15-18(35)20(37)22(39)26(41-15)44-25-21(38)19(36)16(7-29)42-27(25)43-23-13(34)4-11(32)17-12(33)5-14(40-24(17)23)8-1-2-9(30)10(31)3-8/h1-5,15-16,18-22,25-32,34-39H,6-7H2/t15-,16-,18-,19-,20+,21+,22-,25-,26+,27+/m1/s1 626.15 BXGC0047091 n.a C20H30O2 SRCUGAJTUBSCHO-QPAVJXABSA-N C=C[C@@]1(C)C[C@H](O)C2=C(C1)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C InChI=1S/C20H30O2/c1-6-19(4)11-13-7-8-15-18(2,3)16(22)9-10-20(15,5)17(13)14(21)12-19/h6,14-15,21H,1,7-12H2,2-5H3/t14-,15-,19+,20-/m0/s1 302.22 BXGC0047092 (+)-(7'S,8S,8'S)-3',4,4'-trihydroxy-5-methoxy-2,7'-cyclolignan C19H22O4 GSOJAKKBDGPDIS-ADWYPQAOSA-N COc1cc2C[C@H](C)[C@@H]([C@H](c2cc1O)c1ccc(c(c1)O)O)C InChI=1S/C19H22O4/c1-10-6-13-8-18(23-3)17(22)9-14(13)19(11(10)2)12-4-5-15(20)16(21)7-12/h4-5,7-11,19-22H,6H2,1-3H3/t10-,11-,19-/m0/s1 4-[(1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol 314.15 38363100 CHEMBL1812652 BXGC0047093 n.a C16H19NO5 GQGXEILPTLCMFO-GXTWGEPZSA-N COc1cccc2c1n(C)c(=O)c1c2OC(C)(C)[C@@H]([C@H]1O)O InChI=1S/C16H19NO5/c1-16(2)14(19)12(18)10-13(22-16)8-6-5-7-9(21-4)11(8)17(3)15(10)20/h5-7,12,14,18-19H,1-4H3/t12-,14+/m0/s1 305.13 BXGC0047094 n.a C26H30O6 JJMWPCIGAITBBF-VGMNTSGFSA-N COc1cc2OC(C)(C)[C@@H](Cc2c(c1C(=O)/C=C/c1ccc(cc1O)O)O)CC=C(C)C InChI=1S/C26H30O6/c1-15(2)6-9-17-12-19-22(32-26(17,3)4)14-23(31-5)24(25(19)30)20(28)11-8-16-7-10-18(27)13-21(16)29/h6-8,10-11,13-14,17,27,29-30H,9,12H2,1-5H3/b11-8+/t17-/m1/s1 438.2 BXGC0047095 Yinyanghuo A C25H24O6 ZAUWPDSVLSOCDG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(CC(C(=C)C)O)c2c(c1)C=CC(O2)(C)C InChI=1S/C25H24O6/c1-13(2)18(27)9-16-8-15(7-14-5-6-25(3,4)31-24(14)16)21-12-20(29)23-19(28)10-17(26)11-22(23)30-21/h5-8,10-12,18,26-28H,1,9H2,2-4H3 5,7-dihydroxy-2-[8-(2-hydroxy-3-methylbut-3-enyl)-2,2-dimethylchromen-6-yl]chromen-4-one 420.16 5315393 CHEMBL462969 BXGC0047096 n.a C55H92O22 COEHGCNHDOMMQQ-MISGRNBWSA-N OC[C@@H]1O[C@H](OC[C@@]([C@@H]2CC[C@@]3([C@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@@]2(C)CC[C@H](C3(C)C)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@H]([C@@H]([C@H]1O) InChI=1S/C55H92O22/c1-25(2)11-10-17-55(68,24-71-48-43(66)41(64)38(61)31(21-56)73-48)29-14-19-53(8)28(29)12-13-34-52(7)18-16-35(51(5,6)33(52)15-20-54(34,53)9)75-50-46(77-49-44(67)40(63)36(59)26(3)72-49)45(39(62)32(74-50)23-69-27(4)57)76-47-42(65)37(60)30(5 1104.61 BXGC0047097 10-Bromo-beta-chamigrene C15H23Br ZATQJGNPERFQSF-HIFRSBDPSA-N CC1=CC[C@]2(CC1)C(=C)CC[C@H](C2(C)C)Br InChI=1S/C15H23Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h7,13H,2,5-6,8-10H2,1,3-4H3/t13-,15+/m1/s1 (4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene 282.1 21675030 BXGC0047098 Aster saponin E C62H100O30 MRDFHICWVSPYMK-RSYYVGGKSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H](C1(C)C)O[C@@H]1O[C@H] InChI=1S/C62H100O30/c1-23-46(88-52-45(79)47(30(67)21-83-52)89-51-42(76)36(70)28(65)19-82-51)40(74)44(78)53(86-23)90-48-37(71)29(66)20-84-55(48)92-56(80)62-14-13-57(2,3)15-25(62)24-9-10-33-59(6)16-26(63)49(58(4,5)32(59)11-12-60(33,7)61(24,8)17-34(62)68)91- [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-2,2,6a,6b,9 1324.63 14588326 BXGC0047099 Notohamosin B C29H46O4 WALCWEJDMSYABA-KTRFSCICSA-N OC[C@@]1(C)CC[C@]2(C1)CC[C@@]1(C(=C2)C=C[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H]([C@H]([C@@]1(C)CO)O)O)C InChI=1S/C29H46O4/c1-24(17-30)10-12-29(16-24)13-11-27(4)19(14-29)6-7-22-25(2)15-20(32)23(33)26(3,18-31)21(25)8-9-28(22,27)5/h6-7,14,20-23,30-33H,8-13,15-18H2,1-5H3/t20-,21-,22-,23-,24+,25+,26+,27-,28-,29+/m1/s1 (1R,1'S,2S,3R,4aS,4bR,8S,10aS,10bR,12aR)-1,1'-bis(hydroxymethyl)-1,1',4a,10a,10b-pentamethylspiro[3,4,4b,9,10,11,12,12a-octahydro-2H-chrysene-8,3'-cyclopentane]-2,3-diol 458.34 12113784 BXGC0047100 4alpha-(2,4,6-Trihydroxyphenyl)-2alpha-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3beta,5,7-triol C21H18O9 OKJJBTUOKCQSPH-QHAWAJNXSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H]([C@@H](c2c(c1)O)c1c(O)cc(cc1O)O)O InChI=1S/C21H18O9/c22-9-4-13(26)17(14(27)5-9)19-18-15(28)6-10(23)7-16(18)30-21(20(19)29)8-1-2-11(24)12(25)3-8/h1-7,19-29H/t19-,20+,21-/m1/s1 (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 414.1 14009029 BXGC0047101 Nerolidol C15H26O FQTLCLSUCSAZDY-SDNWHVSQSA-N C=CC(CC/C=C(/CCC=C(C)C)\C)(O)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ (6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol 222.2 5284507 CHEMBL25424 BXGC0047102 arginyl-glutamine C11H22N6O4 PMGDADKJMCOXHX-BQBZGAKWSA-N OC(=N)CC[C@@H](C(=O)O)N=C([C@H](CCCNC(=N)N)N)O InChI=1S/C11H22N6O4/c12-6(2-1-5-16-11(14)15)9(19)17-7(10(20)21)3-4-8(13)18/h6-7H,1-5,12H2,(H2,13,18)(H,17,19)(H,20,21)(H4,14,15,16)/t6-,7-/m0/s1 (2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid 302.17 7019985 BXGC0047103 n.a C20H32O3 MPDUJZZNNBJFAB-SNDCPDFKSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15-,18+,19+,20+/m1/s1 320.24 BXGC0047104 Nimbolide C27H30O7 JZIQWNPPBKFOPT-LSYMHUITSA-N COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2 InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15-,16-,17-,21-,22+,23-,25-,26+,27-/m1/s1 466.2 12313376 CHEMBL426690 BXGC0047105 Isoobtusilactone A C19H32O3 FCLYKYQBTSMTJB-WBWKYDSYSA-N CCCCCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@H]1O InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15+/t18-/m1/s1 (3E,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one 308.24 6442493 CHEMBL449423 BXGC0047106 kadsuralignan E C31H30O11 QBXDGQPGIRDVGF-VNFVRAFGSA-N COC1=C(OC)C(=O)C=C2[C@@]31COc1c3c(cc3c1OCO3)[C@@H]([C@@H]([C@]([C@H]2OC(=O)C)(C)O)C)OC(=O)c1ccccc1 InChI=1S/C31H30O11/c1-15-23(42-29(34)17-9-7-6-8-10-17)18-11-21-25(40-14-39-21)26-22(18)31(13-38-26)19(27(30(15,3)35)41-16(2)32)12-20(33)24(36-4)28(31)37-5/h6-12,15,23,27,35H,13-14H2,1-5H3/t15-,23+,27-,30-,31-/m0/s1 578.18 44445503 CHEMBL400928 BXGC0047107 Pseudoguttiaphenone A C24H28O5 PWGWKJGQQHUWCP-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)c(c2c1CC(O)C(O2)(C)C)C(=O)c1ccccc1 InChI=1S/C24H28O5/c1-14(2)11-12-16-21(27)19(20(26)15-9-7-6-8-10-15)23-17(22(16)28-5)13-18(25)24(3,4)29-23/h6-11,18,25,27H,12-13H2,1-5H3 [3,7-dihydroxy-5-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromen-8-yl]-phenylmethanone 396.19 101020998 BXGC0047108 Methyl tetradecanoate C15H30O2 ZAZKJZBWRNNLDS-YHZOWISHSA-N O=C(C(C(CCCCCCCCCC(C)([2H])[2H])([2H])[2H])([2H])[2H])OC([2H])([2H])[2H] InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3/i2D3,3D2,13D2,14D2 trideuteriomethyl 2,2,3,3,13,13-hexadeuteriotetradecanoate 242.22 11779960 BXGC0047109 succinic acid C4H8N2O2 GBGBFESMVVCWBU-HSFFGMMNSA-L [O-]/C(=C/C=C(/N)\[O-])/N InChI=1S/C4H8N2O2/c5-3(7)1-2-4(6)8/h1-2,7-8H,5-6H2/p-2/b3-1-,4-2+ (1Z,3E)-1,4-diaminobuta-1,3-diene-1,4-diolate 114.04 53338995 BXGC0047110 coumalic acid C6H4O4 ORGPJDKNYMVLFL-UHFFFAOYSA-N O=c1ccc(co1)C(=O)O InChI=1S/C6H4O4/c7-5-2-1-4(3-10-5)6(8)9/h1-3H,(H,8,9) 6-oxopyran-3-carboxylic acid 140.01 68141 CHEMBL216734 BXGC0047111 Ergosterin C28H44O DNVPQKQSNYMLRS-KQYMERMZSA-N O[C@H]1CC[C@]2(C(=CC=C3C2CC[C@]2(C3CCC2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1 (3S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 396.34 21775588 BXGC0047112 6,9-Epoxy-ergosta-7,22-dien-3-ol C28H44O2 XSBIAMRLXDVYMG-BQYQJAHWSA-N OC1CCC2(C(C1)C1C=C3C2(O1)CCC1(C3CCC1C(/C=C/C(C(C)C)C)C)C)C InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-16-25-24-15-20(29)11-12-27(24,6)28(23,30-25)14-13-26(21,22)5/h7-8,16-22,24-25,29H,9-15H2,1-6H3/b8-7+ 412.33 5317141 BXGC0047113 calycosin-7-O-beta-D-glucoside C22H22O9 MGJLSBDCWOSMHL-YSZROVPYSA-N OCC1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)C([C@H]([C@H]1O)O)O InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17?,19-,20-,21?,22+/m0/s1 3-(4-methoxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 430.13 44257215 BXGC0047114 Heptyl pivalate C12H24O2 VJQPQMJCZDBCEQ-UHFFFAOYSA-N CCCCCCCOC(=O)C(C)(C)C InChI=1S/C12H24O2/c1-5-6-7-8-9-10-14-11(13)12(2,3)4/h5-10H2,1-4H3 heptyl 2,2-dimethylpropanoate 200.18 545396 BXGC0047115 Erysenegalensein E C25H26O6 ZXSXDAJQZZFAON-UHFFFAOYSA-N CC(=CCc1c(O)c(CC(C(=C)C)O)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)25-21(23(17)29)24(30)19(12-31-25)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3 5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one 422.17 15478903 CHEMBL557493 BXGC0047116 Javanicoside H C35H46O17 CLSSOLAOFYDWFS-XVNWYFGLSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)C=C(O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)[C@H]2C InChI=1S/C35H46O17/c1-13(32(4,5)52-15(3)36)8-20(38)51-25-27-34-12-48-35(27,31(45)46-7)28(43)24(42)26(34)33(6)10-18(49-30-23(41)22(40)17(37)11-47-30)21(39)14(2)16(33)9-19(34)50-29(25)44/h8,10,14,16-17,19,22-28,30,37,40-43H,9,11-12H2,1-7H3/b13-8+/t14-,16-,1 738.27 12086836 BXGC0047117 ACon1_001549 C24H24O7 CJWQYWQDLBZGPD-UHFFFAOYSA-N COc1cc(OC)c(cc1c1coc2c(c1=O)cc(c1c2C=CC(O1)(C)C)OC)OC InChI=1S/C24H24O7/c1-24(2)8-7-13-22-15(10-20(29-6)23(13)31-24)21(25)16(12-30-22)14-9-18(27-4)19(28-5)11-17(14)26-3/h7-12H,1-6H3 6-methoxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-h]chromen-4-one 424.15 23874485 BXGC0047118 gamma-glutamyl-S-allylcysteine C11H18N2O5S FUTHBNRZCFKVQZ-YUMQZZPRSA-N C=CCSC[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 (2S)-2-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid 290.09 11346811 BXGC0047119 ACMC-1AEQ5 C20H32 VWSPQDDPRITBAM-UHFFFAOYSA-N CC1=CCC(CCC(=CCCC(=CCC1)C)C)C(=C)C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3 1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene 272.25 328947 BXGC0047120 Jujubasaponin VI C42H68O14 UVECFACYEYHBAX-UYJBXEKFSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CCC3[C@@]42CO[C@]2(C4)C3[C@@]3(C)O[C@H](C[C@H]3O2)C(O)(C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3/t19-,20?,21+,22?,23+,2 796.46 10079038 BXGC0047121 n.a C19H16O14 PZXWKVSKMXMTJP-FNVVEDBYSA-N O[C@@H]1[C@H](O)OC[C@@H]2[C@H]1OC(=O)C1=CC(=O)[C@]3(C([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)(O)O)O InChI=1S/C19H16O14/c20-6-1-4-9-10-5(2-8(21)19(29,18(10,27)28)33-14(9)11(6)22)16(25)32-13-7(31-15(4)24)3-30-17(26)12(13)23/h1-2,7,10,12-13,17,20,22-23,26-29H,3H2/t7-,10+,12+,13-,17-,19+/m1/s1 468.05 BXGC0047122 CROCOXANTHIN C40H54O UNFSUWGHNYXWHO-SEHWBYMQSA-N O[C@@H]1CC(=C(C(C1)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=CCCC1(C)C)C)\C)\C)/C)/C)C InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-23,25,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1 (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol 550.42 101289802 BXGC0047123 (3R)-3alpha,7,7-Trimethyl-5-methylene-3a,4,5,6,7,7abeta-hexahydro-3aalpha,6alpha-ethano-1H-indene-2(3H)-one C15H22O MYBIRIVWDFZVCL-TZQJONAQSA-N O=C1C[C@@H]2[C@]3([C@H]1C)CC[C@H](C2(C)C)C(=C)C3 InChI=1S/C15H22O/c1-9-8-15-6-5-11(9)14(3,4)13(15)7-12(16)10(15)2/h10-11,13H,1,5-8H2,2-4H3/t10-,11-,13-,15+/m0/s1 218.17 21576981 BXGC0047124 23-Hydroxy-3beta-(4-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyloxy)lupa-20(29)-ene-28-oic acid C41H66O13 JCANRUGQLLZCME-OIQDTBJDSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-20(2)21-9-14-41(36(49)50)16-15-39(5)22(28(21)41)7-8-26-37(3)12-11-27(38(4,19-43)25(37)10-13-40(26,39)6)54-34-32(47)30(45)24(18-51-34)53-35-33(48)31(46)29(44)23(17-42)52-35/h21-35,42-48H,1,7-19H2,2-6H3,(H,49,50)/t21-,22+,23+,24-,25+,2 (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13 766.45 11592978 CHEMBL500243 BXGC0047125 n.a C30H48O3 VQWZLGYZILZLOV-JQMUJYSTSA-N OC[C@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C InChI=1S/C30H48O3/c1-25(2)12-14-30(18-31)15-13-28(6)19(20(30)17-25)16-21(32)24-27(5)10-9-23(33)26(3,4)22(27)8-11-29(24,28)7/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22+,23-,24+,27-,28+,29+,30+/m0/s1 456.36 BXGC0047126 Artemether C16H26O5 SXYIRMFQILZOAM-HVNFFKDJSA-N CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1 298.18 68911 D8Z CHEMBL566534 BXGC0047127 Hydron;2,3,9,10-Tetramethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline;Chloride C21H25NO4.ClH MGSZZQQRTPWMEI-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC.Cl InChI=1S/C21H25NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,10-11,17H,7-9,12H2,1-4H3;1H hydron;2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;chloride 355.18 17265 CHEMBL1412574 BXGC0047128 Cicutine C8H17N NDNUANOUGZGEPO-UHFFFAOYSA-O CCCC1CCCC[NH2+]1 InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1 2-propylpiperidin-1-ium 128.14 21583848 BXGC0047129 n.a C18H19NO5 PCTXHEDYCDEQAQ-WDZFZDKYSA-N OC/C(=C\COc1ccc2c(c1OC)nc1c(c2OC)cco1)/C InChI=1S/C18H19NO5/c1-11(10-20)6-8-23-14-5-4-12-15(17(14)22-3)19-18-13(7-9-24-18)16(12)21-2/h4-7,9,20H,8,10H2,1-3H3/b11-6- 329.13 BXGC0047130 Eremophilenolide C15H22O2 AEQDXSFIHGWHDV-AGNJHWRGSA-N O=C1O[C@H]2C(=C1C)C[C@]1([C@@H](C2)CCC[C@@H]1C)C InChI=1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3/t9-,11+,13+,15+/m0/s1 (4aR,5S,8aR,9aR)-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one 234.16 10933426 BXGC0047131 n.a C18H22O3 GBAZYZXBOHZLRR-FOQNGQEVSA-N C/C=C\C(=O)OCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C InChI=1S/C18H22O3/c1-5-6-16(19)21-8-7-15-11(2)9-14-10-12(3)18(20)17(14)13(15)4/h5-6,9,12H,7-8,10H2,1-4H3/b6-5-/t12-/m1/s1 286.16 BXGC0047132 Ailanthone C20H24O7 WBBVXGHSWZIJST-RLQYZCPESA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@@]3(OC4)O)O)C)O)C InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1 376.15 72965 CHEMBL161015 BXGC0047133 A840577 C29H50O SXXCAAVOWOSERF-UHFFFAOYSA-N CCC(C(C)C)CCC(C1CC2C(C1)(C)CCC1C2CC=C2C1(C)CCC(C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)22-16-27-25-11-10-23-17-24(30)12-15-29(23,6)26(25)13-14-28(27,5)18-22/h10,19-22,24-27,30H,7-9,11-18H2,1-6H3 16-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 53399246 BXGC0047134 (2R)-4',5,7-Trihydroxy-6-methylflavanone C16H14O5 SLFZBNOERHGNMI-CYBMUJFWSA-N Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(c(c2O)C)O InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3/t13-/m1/s1 (2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one 286.08 59072631 BXGC0047135 3,5,11,15-tetramethylhexadec-1-en-3-ol C20H40O IOLVAUYSSNEWQQ-UHFFFAOYSA-N C=CC(CC(CCCCCC(CCCC(C)C)C)C)(O)C InChI=1S/C20H40O/c1-7-20(6,21)16-19(5)14-10-8-9-13-18(4)15-11-12-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3 3,5,11,15-tetramethylhexadec-1-en-3-ol 296.31 551282 BXGC0047136 Spicataxine C37H51NO10 SSMQJZMZRRHBGA-YRQVDWLDSA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1CC[C@@]2([C@@H]([C@@]31CO3)[C@H](OC(=O)C)[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2O)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C37H51NO10/c1-20-27(45-21(2)39)17-25-31(46-22(3)40)33-36(7,34(43)32(47-23(4)41)30(20)35(25,5)6)16-15-28(37(33)19-44-37)48-29(42)18-26(38(8)9)24-13-11-10-12-14-24/h10-14,25-28,31-34,43H,15-19H2,1-9H3/t25-,26+,27-,28-,31+,32+,33-,34-,36+,37-/m0/s1 669.35 5321433 BXGC0047137 serotonin C10H10N2O JGSAFKIGYSSCAA-ONEGZZNKSA-N N/C=C/c1c[nH]c2c1cc(O)cc2 InChI=1S/C10H10N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-6,12-13H,11H2/b4-3+ 3-[(E)-2-aminoethenyl]-1H-indol-5-ol 174.08 50937459 BXGC0047138 3-Epimaslinic Acid C30H48O4 MDZKJHQSJHYOHJ-HFYZCPLSSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 25564831 50175873 CHEMBL383749 BXGC0047139 Trans-N-Isoferuloyltyramine C18H19NO4 YVJONNCAHSDDLZ-WEVVVXLNSA-N COc1ccc(cc1O)/C=C/C(=NCCc1ccc(cc1)O)O InChI=1S/C18H19NO4/c1-23-17-8-4-14(12-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 313.13 11289949 CHEMBL2337116 BXGC0047140 n.a C20H34O2 HDOKDSAUCWGBQQ-WGLFOEORSA-N OC/C=C(/CC[C@@H]1C(=CC[C@H]2[C@@]1(C)C[C@@H](O)CC2(C)C)C)\C InChI=1S/C20H34O2/c1-14(10-11-21)6-8-17-15(2)7-9-18-19(3,4)12-16(22)13-20(17,18)5/h7,10,16-18,21-22H,6,8-9,11-13H2,1-5H3/b14-10+/t16-,17+,18+,20-/m0/s1 306.26 BXGC0047141 n.a C20H16O7 KHAJUSVOOGYFIJ-XLIONFOSSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@]2(O)C(=O)c2c(O1)c1ccoc1cc2 InChI=1S/C20H16O7/c1-23-15-7-12-14(8-16(15)24-2)26-9-17-20(12,22)19(21)11-3-4-13-10(5-6-25-13)18(11)27-17/h3-8,17,22H,9H2,1-2H3/t17-,20+/m1/s1 368.09 BXGC0047142 Macrophylline A C25H32N2O5 VWNYHBABHBBFQC-DSJWJIGVSA-N CO/C=C(/[C@H]1C[C@@H]2N([C@H]([C@@H]1CC)CC(=O)C)CC[C@@]12C(=Nc2c1cccc2)O)\C(=O)OC InChI=1S/C25H32N2O5/c1-5-16-17(18(14-31-3)23(29)32-4)13-22-25(10-11-27(22)21(16)12-15(2)28)19-8-6-7-9-20(19)26-24(25)30/h6-9,14,16-17,21-22H,5,10-13H2,1-4H3,(H,26,30)/b18-14-/t16-,17+,21+,22+,25-/m1/s1 methyl (Z)-2-[(3R,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 440.23 53326134 CHEMBL1668779 BXGC0047143 n.a C44H52O23 YRWQLJBYLFCVNM-HXNMVAOCSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)C=Cc2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H52O23/c1-59-29-16-21(4-9-25(29)48)5-10-32(52)61-19-31-35(55)36(56)38(58)43(64-31)66-40-39(65-33(53)11-6-20-2-7-23(46)26(49)14-20)30(17-45)63-44(60-13-12-22-3-8-24(47)27(50)15-22)41(40)67-42-37(57)34(54)28(51)18-62-42/h2-11,14-16,28,30-31,34-5 948.29 BXGC0047144 n.a C16H24O8 XPMOQRHVZJDUKK-SWZHBTMOSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O8/c1-2-9-10-3-4-21-6-8(10)7-22-15(9)24-16-14(20)13(19)12(18)11(5-17)23-16/h2,7,9-20H,1,3-6H2/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1 344.15 BXGC0047145 Abrisapogenol A C30H50O3 FNQMKNAFKUCFHU-UHFFFAOYSA-N OCC1(C)CC(O)C2(C(C1)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CCC(C1(C)C)O)C InChI=1S/C30H50O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-16-26(3,18-31)17-24(33)27(20,4)14-15-29(19,30)6/h8,20-24,31-33H,9-18H2,1-7H3 11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 458.38 5315112 BXGC0047146 Artemether C16H26O5 SXYIRMFQILZOAM-DAWBJHCGSA-N COC1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13?,14-,15+,16-/m1/s1 298.18 45006102 CHEMBL3349376 BXGC0047147 Regaloside A C18H24O10 PADHSFRQMFRWLS-MUWVXHEGSA-N OCC1OC(OC[C@@H](COC(=O)/C=C/c2ccc(cc2)O)O)C(C(C1O)O)O InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13?,15?,16?,17?,18?/m1/s1 [(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 400.14 5459131 CHEMBL1991531 BXGC0047148 n.a C20H21NO5 FTFWEINCEBLJFT-IRXDYDNUSA-N COc1ccc2c(c1)[C@H](O)[C@@H]1c3c2c2OCOc2c(c3CCN1C)OC InChI=1S/C20H21NO5/c1-21-7-6-12-14-15(19-20(18(12)24-3)26-9-25-19)11-5-4-10(23-2)8-13(11)17(22)16(14)21/h4-5,8,16-17,22H,6-7,9H2,1-3H3/t16-,17-/m0/s1 355.14 BXGC0047149 Prodelphinidin B3 C30H26O13 ZYDDITZPGFXQSD-SMSOEIQDSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2/t21-,25-,27-,28+,29+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 594.14 13831063 BXGC0047150 4,5-dibromo-2-pyrrolic acid C5H3Br2NO2 ZUROCNHARMFRKA-UHFFFAOYSA-N Brc1[nH]c(cc1Br)C(=O)O InChI=1S/C5H3Br2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10) 4,5-dibromo-1H-pyrrole-2-carboxylic acid 266.85 161830 CHEMBL397590 BXGC0047151 n.a C10H17Cl2NO2 LAJOJYACHKZCLJ-DSYKOEDSSA-N C[C@@H](C(Cl)Cl)C[C@@H]1N=C(C([C@@H]1O)(C)C)O InChI=1S/C10H17Cl2NO2/c1-5(8(11)12)4-6-7(14)10(2,3)9(15)13-6/h5-8,14H,4H2,1-3H3,(H,13,15)/t5-,6+,7-/m1/s1 253.06 BXGC0047152 lanostan-8,24-dien-3-ol C30H50O CAHGCLMLTWQZNJ-VPDIGLROSA-N CC(=CCC[C@@H](C1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22?,25-,26-,28+,29-,30+/m0/s1 (3S,5R,10S,13S,14S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 472761 BXGC0047153 Queretaroic acid C30H48O4 CZWBKSDPBWNHGO-XZTHESQKSA-N OC[C@@]1(C)CC[C@]2([C@@H](C1)C1=CCC3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21?,22?,23-,26-,27-,28+,29+,30-/m0/s1 (2S,4aR,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 23641088 CHEMBL1733823 BXGC0047154 Malonylginsenoside Rb2 C56H92O25 FWCWPAUCBWOOGG-PTTISVDMSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC(O)C3C2(C)CCC3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-75-48-44(70)37(63)27(59)21-74-48)25-11-16-55(7)36(25)26(58)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)38(64)28(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)2 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(8R,10R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2- 1164.59 11968723 BXGC0047155 mexoticin C16H20O6 JVCJUTNJQMKKCK-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC(C(O)(C)C)O)oc(=O)cc2 InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one 308.13 4465807 BXGC0047156 [[(1S)-1,4aalpha,5,6,7,7aalpha-Hexahydro-7alpha-(hydroxymethyl)-1alpha-(isovaleryloxy)cyclopenta[c]pyran]-4-yl]methyl 2-O-(4-hydroxy-trans-cinnamoyl)-beta-D-glucopyranoside C30H40O12 SSHSXBTZJKLHPW-QWOPETRYSA-N OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2CC[C@@H]3CO)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O InChI=1S/C30H40O12/c1-16(2)11-24(35)42-29-25-18(12-31)6-9-21(25)19(14-38-29)15-39-30-28(27(37)26(36)22(13-32)40-30)41-23(34)10-5-17-3-7-20(33)8-4-17/h3-5,7-8,10,14,16,18,21-22,25-33,36-37H,6,9,11-13,15H2,1-2H3/b10-5+/t18-,21-,22-,25-,26-,27+,28-,29+,30-/m [(1S,4aS,7S,7aS)-4-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate 592.25 93473163 BXGC0047157 epicubenol C15H26O COGPRPSWSKLKTF-QPSCCSFWSA-N CC1=C[C@@H]2[C@@](CC1)(O)[C@H](C)CC[C@H]2C(C)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1 (1S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol 222.2 12046149 BXGC0047158 (Z)-4-Octen-1-ol C8H16O OZQBPZSICOOLGU-PLNGDYQASA-N CCC/C=C\CCCO InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h4-5,9H,2-3,6-8H2,1H3/b5-4- (Z)-oct-4-en-1-ol 128.12 5352836 BXGC0047159 Gramine C11H14N2 OCDGBSUVYYVKQZ-UHFFFAOYSA-O CN(CC1=C[NH+]c2c1cccc2)C InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1 1-(1H-indol-1-ium-3-yl)-N,N-dimethylmethanamine 175.12 3480616 BXGC0047160 Plenolin C15H20O4 ICKWITMQEROMDG-ZIXXKTFOSA-N C[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1 (1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione 264.14 442294 CHEMBL188283 BXGC0047161 praeruptorin C C24H28O7 UFUVJROSOIXJGR-LXJLHJBASA-N C/C=C(/C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7+/t21-,22-/m1/s1 [(9R,10R)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate 428.18 102004525 BXGC0047162 n.a C20H30O5 FTAJAXWRGBRFCV-ABUMYXEMSA-N O=CC1=C[C@H](OO[C@@H](C1)O)[C@H]1C(=C)[C@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O5/c1-12-14(22)10-16-19(2,3)6-5-7-20(16,4)18(12)15-8-13(11-21)9-17(23)25-24-15/h8,11,14-18,22-23H,1,5-7,9-10H2,2-4H3/t14-,15+,16+,17+,18-,20+/m1/s1 350.21 BXGC0047163 n.a C21H38O8 NSBVLCNEJFYMMI-XQRUSFAJSA-N OC[C@@H]1O[C@H](OC[C@@H]2[C@H](CC[C@]3([C@@H]2CC[C@]3(O)CO)C)C(C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H38O8/c1-11(2)12-4-6-20(3)14(5-7-21(20,27)10-23)13(12)9-28-19-18(26)17(25)16(24)15(8-22)29-19/h11-19,22-27H,4-10H2,1-3H3/t12-,13-,14-,15+,16+,17-,18-,19+,20+,21+/m1/s1 418.26 BXGC0047164 n.a C18H9BrO5 ZCERAEJOYWFXTO-UHFFFAOYSA-N Brc1ccc(cc1)C(=O)Oc1c2occc2cc2c1oc(=O)cc2 InChI=1S/C18H9BrO5/c19-13-4-1-10(2-5-13)18(21)24-17-15-12(7-8-22-15)9-11-3-6-14(20)23-16(11)17/h1-9H 383.96 BXGC0047165 Rubifolic acid C30H48O4 UBLKZBSRTSLNTC-RRHGHHQTSA-N OC[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-18-19(17-31)9-14-30(25(33)34)16-15-28(5)20(24(18)30)7-8-22-27(4)12-11-23(32)26(2,3)21(27)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19-,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 472.36 91895456 BXGC0047166 spathulenol C15H24O FRMCCTDTYSRUBE-YZXOMZRCSA-N C=C1CCC2C(C3C1CC[C@]3(C)O)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10?,11?,12?,13?,15-/m0/s1 (7S)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 220.18 6432640 BXGC0047167 (1S)-1,5,6alpha-Trimethyl-3-oxo-5beta-[(3R)-3-methyl-3-hydroxy-4-pentenyl]-1,2,3,5,6,7,8,8abeta-octahydronaphthalene-1beta-carboxylic acid C20H30O4 WRUUAUYSSLTCMP-DDYJPHFUSA-N C=C[C@@](CC[C@@]1(C)[C@H](C)CC[C@H]2C1=CC(=O)C[C@]2(C)C(=O)O)(O)C InChI=1S/C20H30O4/c1-6-18(3,24)9-10-19(4)13(2)7-8-15-16(19)11-14(21)12-20(15,5)17(22)23/h6,11,13,15,24H,1,7-10,12H2,2-5H3,(H,22,23)/t13-,15+,18+,19+,20+/m1/s1 (1S,5S,6R,8aS)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,5,6-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid 334.21 10925680 CHEMBL463535 BXGC0047168 (2S)-5-Hydroxy-7-(2-O-D-apio-beta-D-furanosyl-beta-D-glucopyranosyloxy)flavanone C26H30O13 WNKDLCHGGNSGDV-WJPYRASCSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C26H30O13/c27-9-18-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-18)36-13-6-14(29)19-15(30)8-16(37-17(19)7-13)12-4-2-1-3-5-12/h1-7,16,18,20-25,27-29,31-34H,8-11H2/t16-,18+,20+,21-,22+,23-,24+,25-,26+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one 550.17 21579629 BXGC0047169 Hymecromone C10H8O3 HSHNITRMYYLLCV-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)cc2C InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 7-hydroxy-4-methylchromen-2-one 176.05 5280567 DB07118 4MU 50022178 CHEMBL12208 BXGC0047170 6-Methylindole C9H9N ONYNOPPOVKYGRS-UHFFFAOYSA-N Cc1ccc2c(c1)[nH]cc2 InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3 6-methyl-1H-indole 131.07 137928 BXGC0047171 n.a C20H16O6 VHNPAPHWKVLGHG-HNNXBMFYSA-N CC(=C[C@@H]1Oc2cc(O)ccc2c2c1c(=O)c1c(o2)cc(cc1O)O)C InChI=1S/C20H16O6/c1-9(2)5-15-18-19(24)17-13(23)6-11(22)8-16(17)26-20(18)12-4-3-10(21)7-14(12)25-15/h3-8,15,21-23H,1-2H3/t15-/m0/s1 352.09 124303545 BXGC0047172 benzyl- C10H14ClNO YXWOYBQZWSLSMU-UHFFFAOYSA-N ClCC(C(Cc1ccccc1)N)O InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2 3-amino-1-chloro-4-phenylbutan-2-ol 199.08 15228166 BXGC0047173 [(1R,3R)-1-(3-Methoxy-4-hydroxyphenethyl)-3-hydroxy-5-(3-methoxy-4-hydroxyphenyl)pentyl]beta-D-glucopyranoside C27H38O11 HITNONHMKMEYEQ-NHUQRZGQSA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(c(c2)OC)O)O)CCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H38O11/c1-35-21-11-15(5-9-19(21)30)3-7-17(29)13-18(8-4-16-6-10-20(31)22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h5-6,9-12,17-18,23-34H,3-4,7-8,13-14H2,1-2H3/t17-,18-,23-,24-,25+,26-,27-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 538.24 11731236 CHEMBL516176 BXGC0047174 Iridalglycoside 8 C42H72O16 NYKQVYVPSFZYIO-MYAPKASISA-N OC[C@H]1O[C@@H](OC(/C(=C/CCC2(C)C(CCCO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)/C(=C(\C=O)/C)/CC[C@]2(C)O)/C)C/C=C(/CCC(C(O)(C)C)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H72O16/c1-23(13-15-31(46)40(4,5)53)12-14-28(56-39-37(52)35(50)33(48)30(22-45)58-39)24(2)10-8-17-41(6)27(26(25(3)20-43)16-18-42(41,7)54)11-9-19-55-38-36(51)34(49)32(47)29(21-44)57-38/h10,12,20,27-39,44-54H,8-9,11,13-19,21-22H2,1-7H3/b23-12+,24- (2Z)-2-[(4S)-3-[(3E,7E)-11,12-dihydroxy-4,8,12-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-4-hydroxy-3,4-dimethyl-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexyli 832.48 11968626 BXGC0047175 Arucatriol C19H22O4 JGLJXSKAUCHGPY-UHFFFAOYSA-N CC(c1cc2c(O)cc3c(c2c(c1O)O)C(=O)CCC3(C)C)C InChI=1S/C19H22O4/c1-9(2)10-7-11-14(21)8-12-16(15(11)18(23)17(10)22)13(20)5-6-19(12,3)4/h7-9,21-23H,5-6H2,1-4H3 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one 314.15 102239782 BXGC0047176 Octacosanedioic acid C28H54O4 WHTKRYWWSTYDNH-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C28H54O4/c29-27(30)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(31)32/h1-26H2,(H,29,30)(H,31,32) octacosanedioic acid 454.4 5320251 BXGC0047177 gamma-Decalactone C10H18O2 IFYYFLINQYPWGJ-VIFPVBQESA-N CCCCCC[C@H]1CCC(=O)O1 InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m0/s1 (5S)-5-hexyloxolan-2-one 170.13 7057904 BXGC0047178 Reynoutrin C20H18O11 PZZRDJXEMZMZFD-ODPGBAFUSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 434.08 26202188 BXGC0047179 periplocymarin C30H46O8 XRWQBDJPMXRDOQ-UHFFFAOYSA-N COC1CC(OC2CCC3(C(C2)(O)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3 3-[5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 120710 BXGC0047180 n.a C29H36O11 PAMIYNCDAXEJEB-SUSOEBLHSA-N OC[C@]1(C)O[C@H]2[C@@]3([C@H]1[C@@H]1C[C@H]4[C@@](O1)(O)[C@@]1(O[C@]4(C3)CC[C@](C1)(C)C(=O)[C@H](/C=C\1/OC(=O)C(=C1)C)C)O)OC(=O)C2 InChI=1S/C29H36O11/c1-14(7-16-8-15(2)23(33)36-16)22(32)24(3)5-6-26-12-27-19(10-20(31)39-27)38-25(4,13-30)21(27)17-9-18(26)29(35,37-17)28(34,11-24)40-26/h7-8,14,17-19,21,30,34-35H,5-6,9-13H2,1-4H3/b16-7+/t14-,17-,18+,19+,21-,24-,25-,26-,27-,28+,29-/m0/s1 560.23 BXGC0047181 2,4-DIMETHYL-3-PENTANOL C7H16O BAYAKMPRFGNNFW-UHFFFAOYSA-N OC(C(C)C)C(C)C InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3 2,4-dimethylpentan-3-ol 116.12 11752 CHEMBL2260956 BXGC0047182 magnocurarine C19H23NO3 CLWOXNLVWMXBRD-KRWDZBQOSA-O COc1cc2CC[N+]([C@H](c2cc1O)Cc1ccc(cc1)O)(C)C InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m0/s1 (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol 314.18 6093330 BXGC0047183 Macaflavanone B C30H34O6 NWOAUZRIIYJJIS-AVQBUJNVSA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)C=CC(O1)(C)C)/CCC=C(C)C InChI=1S/C30H34O6/c1-17(2)7-6-8-18(3)9-10-20-19(11-12-22(31)28(20)33)24-15-23(32)27-26(35-24)16-25-21(29(27)34)13-14-30(4,5)36-25/h7,9,11-14,16,24,31,33-34H,6,8,10,15H2,1-5H3/b18-9+/t24-/m0/s1 (8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5-hydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one 490.24 25159227 CHEMBL573137 BXGC0047184 [(8aalpha)-Octahydro-1beta,6alpha,7beta-trihydroxyindolizin]-8alpha-yl beta-D-glucopyranoside C14H25NO9 GKBHOUDSQKMYLD-TZOWDGQSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)CN3[C@@H]2[C@@H](O)CC3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H25NO9/c16-4-7-10(20)11(21)12(22)14(23-7)24-13-8-5(17)1-2-15(8)3-6(18)9(13)19/h5-14,16-22H,1-4H2/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-/m0/s1 (1S,6S,7R,8R,8aR)-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7-triol 351.15 10089286 BXGC0047185 (S)-3-Hydroxyl-2,9,10-Trimethoxytetrahyrdooxyprotoberberine C20H23NO4 BMCZTYDZHNTKPR-INIZCTEOSA-N COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc(c(c3)O)OC InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 (13aS)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol 341.16 11186895 50429051 CHEMBL2334885 BXGC0047186 (2S,3S)-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxy-2,3-Dihydrochromen-4-One C21H22O11 ZROGCCBNZBKLEL-MFSALPCASA-N Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 442437 CHEMBL1314522 BXGC0047187 epi-Globulol C15H26O AYXPYQRXGNDJFU-IROTVPAZSA-N C[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@@H](C1(C)C)CC[C@@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m0/s1 (1aS,4R,4aR,7S,7aR,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 7308311 BXGC0047188 n.a C21H34O8 VSFUYBZPSCPTNE-USLHMAKWSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@]34C(=C2)[C@@](C)(CC[C@@H]4O)OC3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H34O8/c1-19(2,29-18-17(26)16(25)15(24)12(9-22)28-18)11-4-7-21-10-27-20(3,13(21)8-11)6-5-14(21)23/h8,11-12,14-18,22-26H,4-7,9-10H2,1-3H3/t11-,12-,14+,15-,16+,17-,18+,20-,21-/m1/s1 414.23 21592245 BXGC0047189 oxynitidine C21H17NO5 TVYBYUSEIMYSFA-UHFFFAOYSA-N COc1cc2c(cc1OC)c1ccc3c(c1n(c2=O)C)cc1c(c3)OCO1 InChI=1S/C21H17NO5/c1-22-20-12(5-4-11-6-18-19(7-13(11)20)27-10-26-18)14-8-16(24-2)17(25-3)9-15(14)21(22)23/h4-9H,10H2,1-3H3 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one 363.11 97597 CHEMBL488611 BXGC0047190 (+)-Picrasin B C21H28O6 GESOKLRVLMVNMO-SOMOGOBTSA-N COC1=C(C)[C@@H]2CC(=O)OC3[C@@]2(C(C1=O)[C@]1(C)C(C3)C(C)CC(C1=O)O)C InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9?,11?,12-,13?,14?,18?,20+,21-/m0/s1 376.19 5459138 BXGC0047191 n.a C17H36 IMTCMWSWXFQQDL-IAGOWNOFSA-N CCCC[C@H](CCC[C@@H](CCCC(C)C)C)C InChI=1S/C17H36/c1-6-7-11-16(4)13-9-14-17(5)12-8-10-15(2)3/h15-17H,6-14H2,1-5H3/t16-,17-/m1/s1 (6R,10R)-2,6,10-trimethyltetradecane 240.28 97046609 BXGC0047192 n.a C15H24 XISBISVWIJDEQH-CQSZACIVSA-N CC(=C)CCC[C@H](C1=CCC(=CC1)C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h8,11,14H,1,5-7,9-10H2,2-4H3/t14-/m1/s1 204.19 BXGC0047193 (1S,8S,11R)-4,7,7,11-tetramethyltricyclo(6.3.0.0(1,5))undec-4-ene C15H24 ZRXJARPSARBQCO-UHFFFAOYSA-N CC1=C2CC(C3C2(CC1)C(C)CC3)(C)C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-13(15)14(3,4)9-12(10)15/h11,13H,5-9H2,1-4H3 204.19 73797127 BXGC0047194 Magnoloside B C35H46O20 MGCIVWNKCIWQHX-QPJJXVBHSA-N OCC1OC(OCC2OC(OCCc3ccc(c(c3)O)O)C(C(C2O)OC(=O)/C=C/c2ccc(c(c2)O)O)OC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+ [2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 786.26 14018784 BXGC0047195 Dihydroberbine C20H21NO4 UWEHVAXMSWXKRW-INIZCTEOSA-N COc1cc2c(cc1OC)CCN1[C@H]2Cc2ccc3c(c2C1)OCO3 InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 339.15 8016594 BXGC0047196 Epiguaidiol A C15H26O2 RQHOQQOEZPFYTD-LXFSFDBISA-N CC(=C)[C@H]1CC[C@@]([C@@H]2[C@H](C1)[C@@](C)(O)CC2)(C)O InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m0/s1 (1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol 238.19 71719409 CHEMBL2332429 BXGC0047197 labdadienedial C20H30O2 TZCSIFOYBLPUIF-BNYLVOSESA-N O=CC/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C=O InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7-/t17-,18-,20+/m0/s1 (2Z)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedial 302.22 9796432 CHEMBL491531 BXGC0047198 4-METHYLHEPTANE C8H18 CHBAWFGIXDBEBT-UHFFFAOYSA-N CCCC(CCC)C InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3 4-methylheptane 114.14 11512 BXGC0047199 anthricin C22H22O7 ZGLXUQQMLLIKAN-CAYVGHNUSA-N COc1cc(cc(c1OC)OC)[C@@H]1[C@@H]2C(=O)OC[C@H]2Cc2c1cc1OCOc1c2 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m1/s1 (5S,5aS,8aS)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 398.14 101256 BXGC0047200 Commiferin C15H20O3 VPOHGVWBUPKXAL-UHFFFAOYSA-N OC1CC(=C)C2C(C1)(C)CC1C(=C(C(=O)O1)C)C2 InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10,12-13,16H,1,4-7H2,2-3H3 7-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one 248.14 5316022 BXGC0047201 Isobutyric acid [(4S)-4,4a,5,6,7,9-hexahydro-3,4abeta,5beta-trimethylnaphtho[2,3-b]furan]-4beta-yl ester C19H26O3 UVHYLUJFQSYBEK-BOFPYLFWSA-N O=C(C(C)C)O[C@@H]1c2c(C)coc2CC2=CCC[C@@H]([C@@]12C)C InChI=1S/C19H26O3/c1-11(2)18(20)22-17-16-12(3)10-21-15(16)9-14-8-6-7-13(4)19(14,17)5/h8,10-11,13,17H,6-7,9H2,1-5H3/t13-,17+,19+/m0/s1 [(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate 302.19 101938831 BXGC0047202 Vitedoamine B C20H17NO5 XMWQLKFMFCEWGA-UHFFFAOYSA-N COc1cc2cc3CN=C(c3c(c2cc1O)c1ccc(c(c1)OC)O)O InChI=1S/C20H17NO5/c1-25-16-6-10(3-4-14(16)22)18-13-8-15(23)17(26-2)7-11(13)5-12-9-21-20(24)19(12)18/h3-8,22-23H,9H2,1-2H3,(H,21,24) 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydrobenzo[f]isoindol-1-one 351.11 44478947 CHEMBL1079288 BXGC0047203 Isoaglaiol C30H50O2 ILQUAQTXYDCHSY-WYAOSOTQSA-N C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC[C@H]1OC1(C)C InChI=1S/C30H50O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,28+,29-,30-/m1/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[4-[(2R)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 442.38 11797479 BXGC0047204 2-(p-Tolylmethyl)-p-xylene C16H18 IPBUXQXAOGGGBK-UHFFFAOYSA-N Cc1ccc(cc1)Cc1cc(C)ccc1C InChI=1S/C16H18/c1-12-5-8-15(9-6-12)11-16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3 1,4-dimethyl-2-[(4-methylphenyl)methyl]benzene 210.14 607046 BXGC0047205 Nigakilactone C24H34O7 JFFUKRBVELYCPJ-RXDWHZEYSA-N CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2(C(C1OC(=O)C)[C@]1(C)C(C3)C(C)C=C(C1=O)OC)C InChI=1S/C24H34O7/c1-11-8-16(28-6)22(27)24(5)14(11)9-17-23(4)15(10-18(26)31-17)12(2)19(29-7)20(21(23)24)30-13(3)25/h8,11-12,14-15,17,19-21H,9-10H2,1-7H3/t11?,12-,14?,15+,17-,19+,20?,21?,23-,24+/m1/s1 434.23 5320145 BXGC0047206 n.a C24H32O7 DTMIMKTZETWDJV-DUUKBJRLSA-N OC[C@@]12[C@H](O)CC[C@@H]([C@@]32C[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)C(O3)(C)C)C InChI=1S/C24H32O7/c1-14-10-11-18(27)23(13-25)20(29-15(2)26)19(17-12-24(14,23)31-22(17,3)4)30-21(28)16-8-6-5-7-9-16/h5-9,14,17-20,25,27H,10-13H2,1-4H3/t14-,17+,18+,19+,20-,23+,24+/m0/s1 432.21 BXGC0047207 hibicuslide C C13H12O4 SITNBMVOMZOXOP-UHFFFAOYSA-N COc1c(C)cc2c(c1O)c(C=O)c(cc2)O InChI=1S/C13H12O4/c1-7-5-8-3-4-10(15)9(6-14)11(8)12(16)13(7)17-2/h3-6,15-16H,1-2H3 2,8-dihydroxy-7-methoxy-6-methylnaphthalene-1-carbaldehyde 232.07 11276313 BXGC0047208 3'-Deoxyepisappanol C16H16O5 IYAYKNOVHBOSPH-HZPDHXFCSA-N Oc1ccc(cc1)C[C@@]1(O)COc2c([C@H]1O)ccc(c2)O InChI=1S/C16H16O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,15,17-20H,8-9H2/t15-,16-/m1/s1 (3R,4R)-3-[(4-hydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol 288.1 23259347 CHEMBL1916185 BXGC0047209 erycibenin D C16H14O6 OILXOIAGIWQYOO-JKSUJKDBSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O InChI=1S/C16H14O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,15-18,20H,1H3/t15-,16+/m0/s1 (2R,3R)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one 302.08 16093656 CHEMBL241571 BXGC0047210 Quercetin 3-O-3-O-Methyl-Alpha-L-Rhamnopyranoside C22H22O11 PHLWGURBVPVMAB-FDTPGTFWSA-N CO[C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C22H22O11/c1-8-16(27)20(30-2)18(29)22(31-8)33-21-17(28)15-13(26)6-10(23)7-14(15)32-19(21)9-3-4-11(24)12(25)5-9/h3-8,16,18,20,22-27,29H,1-2H3/t8-,16-,18+,20+,22-/m0/s1 3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 462.12 51003567 CHEMBL1642198 BXGC0047211 Gambirine C22H28N2O4 MLRHUXQCPWXFJT-NBTYJKSDSA-N CO/C=C(\[C@H]1CC2N(CC1CC)CCc1c2[nH]c2c1c(O)ccc2)/OC(=O)C InChI=1S/C22H28N2O4/c1-4-14-11-24-9-8-15-21-17(6-5-7-19(21)26)23-22(15)18(24)10-16(14)20(12-27-3)28-13(2)25/h5-7,12,14,16,18,23,26H,4,8-11H2,1-3H3/b20-12+/t14?,16-,18?/m0/s1 [(E)-1-[(2S)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methoxyethenyl] acetate 384.2 5317477 BXGC0047212 polyneuridine C21H24N2O3 RCEFXZXHYFOPIE-QZQCDTMFSA-N C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21+/m0/s1 352.18 15558573 CHEMBL454572 BXGC0047213 3-deoxy-MS-II C25H24O4 CDAWECAKOUKTMT-IBGZPJMESA-N O=C1C[C@H](Oc2c1c1OC(C)(C)C=Cc1c1c2C=CC(O1)(C)C)c1ccccc1 InChI=1S/C25H24O4/c1-24(2)12-10-16-21(28-24)17-11-13-25(3,4)29-23(17)20-18(26)14-19(27-22(16)20)15-8-6-5-7-9-15/h5-13,19H,14H2,1-4H3/t19-/m0/s1 388.17 10068857 CHEMBL453156 BXGC0047214 Daechuine-S3 C34H53N5O6 SHBIMKKIABDMOU-GVGRRNCVSA-N CC[C@@H]([C@@H](C(=O)N1CC[C@H]2C1C(=N[C@@H](C(CC)C)C(=N/C=C/c1cc(O2)ccc1OC)O)O)N=C([C@H]([C@H](CC)C)N(C)C)O)C InChI=1S/C34H53N5O6/c1-10-20(4)27-31(40)35-17-15-23-19-24(13-14-25(23)44-9)45-26-16-18-39(30(26)33(42)36-27)34(43)28(21(5)11-2)37-32(41)29(38(7)8)22(6)12-3/h13-15,17,19-22,26-30H,10-12,16,18H2,1-9H3,(H,35,40)(H,36,42)(H,37,41)/b17-15+/t20?,21-,22-,26-,27- 627.4 101204326 BXGC0047215 haemodorose C25H24O9 PZTAHEJWBGPZLJ-FHBCLOHASA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c4c2c(ccc4C(=O)OC3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H24O9/c1-31-16-9-13-11-32-24(30)15-8-7-14(12-5-3-2-4-6-12)19(18(13)15)23(16)34-25-22(29)21(28)20(27)17(10-26)33-25/h2-9,17,20-22,25-29H,10-11H2,1H3/t17-,20-,21+,22-,25+/m1/s1 468.14 44179651 CHEMBL552207 BXGC0047216 [[(1S,8abeta)-Decahydro-1alpha,4aalpha-dimethyl-7beta-isopropenylnaphthalen]-1-yl]beta-D-fucopyranoside C21H36O5 ADTKBYFVTQHAKW-SUTVCERISA-N CC(=C)[C@@H]1CC[C@]2([C@H](C1)[C@](C)(CCC2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C21H36O5/c1-12(2)14-7-10-20(4)8-6-9-21(5,15(20)11-14)26-19-18(24)17(23)16(22)13(3)25-19/h13-19,22-24H,1,6-11H2,2-5H3/t13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1 (2S,3R,4S,5R,6R)-2-[[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-methyloxane-3,4,5-triol 368.26 101589111 BXGC0047217 Lignoceric acid C24H48O2 QZZGJDVWLFXDLK-MCHSYIMZSA-N CCCCCCCCCCCCCCCCCCCCCCC[13C](=O)O InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/i24+1 tetracosanoic acid 368.37 16213616 BXGC0047218 WB-1 C34H26O10 KQVQZFVRSOIPIV-UHFFFAOYSA-N COc1cc(O)c2c(c1c1c(OC)cc(c3c1oc(cc3=O)c1ccc(cc1)OC)O)oc(cc2=O)c1ccc(cc1)OC InChI=1S/C34H26O10/c1-39-19-9-5-17(6-10-19)25-13-21(35)29-23(37)15-27(41-3)31(33(29)43-25)32-28(42-4)16-24(38)30-22(36)14-26(44-34(30)32)18-7-11-20(40-2)12-8-18/h5-16,37-38H,1-4H3 5-hydroxy-8-[5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 594.15 11103936 CHEMBL3589106 BXGC0047219 4,4'-[(2S,3S)-2-(Hydroxymethyl)-3-(beta-D-glucopyranosyloxymethyl)-1,4-butanediyl]bis(2,6-dimethoxyphenol) C28H40O13 OTSJYDFFIUXMJK-MICJZVNGSA-N OC[C@H]([C@H](Cc1cc(OC)c(c(c1)OC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O InChI=1S/C28H40O13/c1-36-18-7-14(8-19(37-2)23(18)31)5-16(11-29)17(6-15-9-20(38-3)24(32)21(10-15)39-4)13-40-28-27(35)26(34)25(33)22(12-30)41-28/h7-10,16-17,22,25-35H,5-6,11-13H2,1-4H3/t16-,17-,22-,25-,26+,27-,28-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 584.25 10438279 CHEMBL1087036 BXGC0047220 n.a C57H96O31 VFLKUWLTRMPGOB-ZNMLVLDQSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3[C@H](O)C[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H] InChI=1S/C57H96O31/c1-19(18-78-50-43(73)39(69)35(65)29(13-58)80-50)5-8-57(77)20(2)34-28(88-57)10-23-21-9-25(63)24-11-27(26(64)12-56(24,4)22(21)6-7-55(23,34)3)79-51-46(76)42(72)47(33(17-62)84-51)85-54-49(87-53-45(75)41(71)37(67)31(15-60)82-53)48(38(68)32(1 1276.59 101584207 BXGC0047221 n.a C27H22O18 JYPJJOONMBTTAR-HZAFDXASSA-N O[C@@H]([C@H]([C@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@H]1[C@H](O)c3c(O)c(c2O)O)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21-,23-,24+/m1/s1 634.08 BXGC0047222 (1S,2R,4aR,4bR,6S,6aS,6bS,7R,9aS,10aR,12aR)-2-Acetoxy-6-hydroxy-1,4a,6a,10a-tetramethyl-7-(4-methyl-2-oxo-pent-3-enyl)-8-oxo-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,12,12a-hexadecahydro-1H-9-oxa-pentaleno[2,1-a]phenanthrene-1-carboxylic acid C32H44O8 PGGDNFLHYMDIRS-QYWQWFLASA-N CC(=O)O[C@@H]1CC[C@]2([C@H]([C@]1(C)C(=O)O)CC=C1[C@@H]2C[C@H](O)[C@@]2([C@]1(C)C[C@H]1[C@H]2[C@@H](CC(=O)C=C(C)C)C(=O)O1)C)C InChI=1S/C32H44O8/c1-16(2)12-18(34)13-19-26-22(40-27(19)36)15-30(5)20-8-9-23-29(4,21(20)14-24(35)32(26,30)7)11-10-25(39-17(3)33)31(23,6)28(37)38/h8,12,19,21-26,35H,9-11,13-15H2,1-7H3,(H,37,38)/t19-,21+,22+,23-,24+,25-,26-,29-,30-,31+,32+/m1/s1 556.3 10602877 50269527 CHEMBL499564 BXGC0047223 n.a C22H22O11 UXCXDWDJBSJZOU-IOHFVGAQSA-N COc1c(O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22+/m0/s1 462.12 BXGC0047224 n.a C47H76O17 QZLPNDOKXHEYFW-CJKMKWEHSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-39-36(57)33(54)31(52)25(19-48)60-39)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-40-37(34(55)32(53)26(20-49)61-40)63-38-35(56)30(51)24(50)21-59-38/h8,23-40,48-57H,9-21H2,1-7H3 912.51 BXGC0047225 Isoeuphorbetin C18H10O8 MCLQXBHUUFURBK-UHFFFAOYSA-N O=c1ccc2c(o1)cc(c(c2c1c(O)c(O)cc2c1oc(=O)cc2)O)O InChI=1S/C18H10O8/c19-9-5-7-1-3-13(22)26-18(7)15(17(9)24)14-8-2-4-12(21)25-11(8)6-10(20)16(14)23/h1-6,19-20,23-24H 8-(6,7-dihydroxy-2-oxochromen-5-yl)-6,7-dihydroxychromen-2-one 354.04 71438018 BXGC0047226 hyenanchin C15H18O7 DWCJGLPGZULWPZ-GEETXFABSA-N O=C1O[C@@H]2C([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1([C@@H]2O)C)CO3)(O)C(=C)C InChI=1S/C15H18O7/c1-5(2)14(18)6-11(17)22-8(14)7(16)12(3)13(4-20-13)9-10(21-9)15(6,12)19/h6-10,16,18-19H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,12-,13+,14?,15-/m0/s1 310.11 442276 BXGC0047227 Usninic acid C18H16O7 CUCUKLJLRRAKFN-KKIBXBACSA-N CC(=O)C1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m1/s1 (9bS)-2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione 344.09 122718 BXGC0047228 n.a C18H30O8 YOELYFCABAGUOK-PJMGQNQSSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@H](C(=C)C)/C=C/C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H30O8/c1-10(2)12(6-7-18(4,5)23)8-25-17-16(22)15(21)14(20)13(26-17)9-24-11(3)19/h6-7,12-17,20-23H,1,8-9H2,2-5H3/b7-6+/t12-,13-,14-,15+,16-,17-/m1/s1 374.19 BXGC0047229 PALUSTRIC ACID C20H30O2 MLBYBBUZURKHAW-MISYRCLQSA-N CC(C1=CC2=C(CC1)[C@@]1(C)CCC[C@@]([C@@H]1CC2)(C)C(=O)O)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1 (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid 302.22 443613 BXGC0047230 taxusabietane A C21H28O4 YUGJHEXCGCZVTH-BTYIYWSLSA-N COc1c(O)c2c(cc1C(C)C)C(=O)C[C@@H]1[C@]2(C)CCC(=O)C1(C)C InChI=1S/C21H28O4/c1-11(2)12-9-13-14(22)10-15-20(3,4)16(23)7-8-21(15,5)17(13)18(24)19(12)25-6/h9,11,15,24H,7-8,10H2,1-6H3/t15-,21-/m0/s1 (4aS,10aR)-5-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione 344.2 76330776 CHEMBL2282012 BXGC0047231 2,3,9-Trimethoxy-10-hydroxy-5,6,8,13aalpha-tetrahydro-13H-dibenzo[a,g]quinolizine-8-one C20H21NO5 ABOHSCBQHIUZTF-AWEZNQCLSA-N COc1cc2c(cc1OC)CCN1[C@H]2Cc2ccc(c(c2C1=O)OC)O InChI=1S/C20H21NO5/c1-24-16-9-11-6-7-21-14(13(11)10-17(16)25-2)8-12-4-5-15(22)19(26-3)18(12)20(21)23/h4-5,9-10,14,22H,6-8H2,1-3H3/t14-/m0/s1 (13aS)-10-hydroxy-2,3,9-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one 355.14 46879818 CHEMBL1080836 BXGC0047232 n.a C26H28O15 ZSSZPKPFVYSJBE-HRWVUCECSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O15/c27-7-18-21(33)22(34)24(36)26(41-18)38-10-4-12(29)19-13(30)6-15(39-17(19)5-10)9-1-2-11(28)16(3-9)40-25-23(35)20(32)14(31)8-37-25/h1-6,14,18,20-29,31-36H,7-8H2/t14-,18-,20+,21-,22+,23-,24-,25+,26-/m0/s1 580.14 BXGC0047233 Pandamine C31H44N4O5 STKZKAJIJHJDCQ-RETZBPDQSA-N CC[C@@H]([C@@H](C(=N[C@@H]1C(=N[C@@H](Cc2ccccc2)C(=NCC(c2ccc(O[C@@H]1C(C)C)cc2)O)O)O)O)N(C)C)C InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/t20-,24-,25?,26-,27-,28+/m0/s1 (2S,3S)-N-[(6S,9S,10R)-6-benzyl-2-hydroxy-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-9-yl]-2-(dimethylamino)-3-methylpentanamide 552.33 5320398 BXGC0047234 DAPHNESIDE C21H26O14 AWXQCKPVCRTEHJ-AJVLEMDISA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O14/c22-5-9-12(25)14(27)16(29)20(32-9)31-8-3-1-7-2-4-11(24)34-18(7)19(8)35-21-17(30)15(28)13(26)10(6-23)33-21/h1-4,9-10,12-17,20-23,25-30H,5-6H2/t9-,10-,12-,13-,14+,15+,16-,17-,20-,21+/m1/s1 7,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-2-one 502.13 15101829 CHEMBL1209490 BXGC0047235 .beta.-Oplopenone C15H24O YKWVCZPTAAKDIY-APIJFGDWSA-N CC([C@H]1CCC(=C)[C@@H]2[C@@H]1[C@@H](CC2)C(=O)C)C InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h9,12-15H,3,5-8H2,1-2,4H3/t12-,13-,14+,15-/m1/s1 1-[(1R,3aS,7R,7aR)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone 220.18 21626411 BXGC0047236 n.a C28H28O13 MUXKXAPOPKSQFZ-BGPXKPCRSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@H](c4ccc(c(c4)O)O)[C@H](C(=O)c3c(c2Cc2ccc(cc2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H28O13/c29-10-19-22(34)24(36)26(38)28(41-19)40-17-9-18-20(21(33)14(17)7-11-1-4-13(30)5-2-11)23(35)25(37)27(39-18)12-3-6-15(31)16(32)8-12/h1-6,8-9,19,22,24-34,36-38H,7,10H2/t19-,22-,24+,25+,26-,27-,28-/m1/s1 572.15 BXGC0047237 n.a C28H24O7 CMELSWMFJBHJTP-GOUQPXDXSA-N O=C1C=CC[C@H](O1)[C@@H]([C@H](c1ccccc1)Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1)O InChI=1S/C28H24O7/c29-20-14-19(15-24-26(20)21(30)16-23(34-24)17-8-3-1-4-9-17)33-28(18-10-5-2-6-11-18)27(32)22-12-7-13-25(31)35-22/h1-11,13-15,22-23,27-29,32H,12,16H2/t22-,23-,27-,28-/m0/s1 472.15 BXGC0047238 3-O-Acetylbetulin C32H52O3 XUDTWJGGQFHXCR-VFUWXHBOSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C(=C)C InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h22-27,33H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26-,27+,29-,30+,31+,32+/m0/s1 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate 484.39 479957 CHEMBL1087415 BXGC0047239 Decumbesterone A C29H46O7 VEIMPAGTQSNXNE-ZQSRMBIWSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1C2CC[C@]2(C1(O)CC[C@@H]2[C@](C(CC(C(=C)C)C(O)C)O)(O)C)C InChI=1S/C29H46O7/c1-15(2)17(16(3)30)11-25(34)28(6,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,4)18(19)7-9-27(24,29)5/h12,16-18,20,22-25,30,32-36H,1,7-11,13-14H2,2-6H3/t16?,17?,18?,20-,22+,23-,24-,25?,26+,27+,28+,29?/m0/s1 (2S,3R,5R,10R,13R,17S)-17-[(2R)-2,3-dihydroxy-5-(1-hydroxyethyl)-6-methylhept-6-en-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 506.32 5316428 BXGC0047240 Limonene oxide C10H16O CCEFMUBVSUDRLG-FIBVVXLUSA-N CC(=C)[C@@H]1CC[C@]2(C(C1)O2)C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10+/m1/s1 (3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane 152.12 6432449 BXGC0047241 Sanguisorbin B C35H56O7 GZQIINDHMUJEAM-MUPFVPTMSA-N O[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C35H56O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19-20,22-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,20+,22+,23+,24-,25+,26+,27+,28-,29-,32+,33-,34-,35+ (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 588.4 71587107 BXGC0047242 Pyridoxal C8H9NO3 RADKZDMFGJYCBB-UHFFFAOYSA-N O=Cc1c(CO)cnc(c1O)C InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde 167.06 1050 DB00147 PXL 50366979 CHEMBL102970 BXGC0047243 Catharticin C34H42O19 MQMTVWHXCSRCER-BZPRNGGBSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O InChI=1S/C34H42O19/c1-11-20(37)24(41)26(43)33(49-11)52-30-21(38)12(2)48-32(28(30)45)47-10-18-22(39)25(42)27(44)34(51-18)53-31-23(40)19-16(36)8-15(46-3)9-17(19)50-29(31)13-4-6-14(35)7-5-13/h4-9,11-12,18,20-22,24-28,30,32-39,41-45H,10H2,1-3H3/t11-,12-,18+,2 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 754.23 5748627 BXGC0047244 Kanshone A C15H22O2 CSSWGHXLDCLRSF-DGFSRKRXSA-N O=C1C=C[C@H]([C@@]2(C1=CCC[C@H]2C)C)C(O)(C)C InChI=1S/C15H22O2/c1-10-6-5-7-11-12(16)8-9-13(14(2,3)17)15(10,11)4/h7-10,13,17H,5-6H2,1-4H3/t10-,13+,15+/m1/s1 (4R,4aR,5R)-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one 234.16 10466564 BXGC0047245 Protoxylocarpin G C32H48O6 GYXZUMLIUNJOEV-KGFLTEPUSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@H]1CO[C@H](C1)[C@@H](C(O)(C)C)O)(C)C=CC(=O)C2(C)C InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27+,30+,31-,32+/m1/s1 [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 528.35 44614139 CHEMBL1075701 BXGC0047246 n.a C26H28O14 MMDUKUSNQNWVET-UNAXTQTDSA-O [OH2+]C[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c([C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/p+1/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m1/s1 565.16 BXGC0047247 n.a C18H16O6 KIUHCQDWGHJIMP-ZETCQYMHSA-N C[C@@H]1Oc2c(C1(C)C)c1oc3c(O)ccc(c3c(=O)c1c(c2)O)O InChI=1S/C18H16O6/c1-7-18(2,3)14-11(23-7)6-10(21)13-15(22)12-8(19)4-5-9(20)16(12)24-17(13)14/h4-7,19-21H,1-3H3/t7-/m0/s1 328.09 BXGC0047248 [(3S,8E)-3-Hydroxy-8-decene-4,6-diynyl]beta-D-glucopyranoside C16H22O7 ZSJISDBQQUKAGV-SAXCJHPMSA-N C/C=C/C#CC#C[C@H](CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C16H22O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h2-3,11-21H,8-10H2,1H3/b3-2+/t11-,12-,13-,14+,15-,16-/m1/s1 (2R,3R,4S,5S,6R)-2-[(E,3S)-3-hydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 326.14 10268235 BXGC0047249 Dihydroverticillatine C25H29NO5 USNBCAPIYYPNGO-UHFFFAOYSA-N COc1ccc2c(c1O)c1cc(CCC(=O)OC3CC2N2CCCCC2C3)ccc1O InChI=1S/C25H29NO5/c1-30-22-9-7-18-20-14-17(13-16-4-2-3-11-26(16)20)31-23(28)10-6-15-5-8-21(27)19(12-15)24(18)25(22)29/h5,7-9,12,16-17,20,27,29H,2-4,6,10-11,13-14H2,1H3 423.2 5316747 BXGC0047250 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-chroman-6-yl)chromen-4-one C20H18O6 LGPCDNFADMBMDD-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1cc(O)c2c(c1)CCC(O2)(C)C InChI=1S/C20H18O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h5-9,21-23H,3-4H2,1-2H3 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one 354.11 10736822 CHEMBL490343 BXGC0047251 Rosifoliol C15H26O SRHDLIDOZXPROB-JMSVASOKSA-N C[C@@H]1CCC[C@@]2(C1=C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-12,16H,5-9H2,1-4H3/t11-,12-,15+/m1/s1 2-[(2R,4aS,8R)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-ol 222.2 10727766 BXGC0047252 Henryin C22H32O6 FWBSIMCZPHJUNZ-PUFYUQCQSA-N CC(=O)OC[C@]12[C@@H](O)CCC([C@H]2C[C@H]([C@]23[C@H]1CC[C@H]([C@H]2O)C(=C)C3=O)O)(C)C InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,21-,22-/m0/s1 392.22 11741244 CHEMBL470764 BXGC0047253 Scheffursoside D C48H76O19 JHJCKCJXKSJEBD-SEZZLRRHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@H]([C@@]3(C)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H76O19/c1-20-10-15-48(17-16-45(5)23(29(48)21(20)2)8-9-26-44(4)13-12-28(50)47(7,42(59)60)27(44)11-14-46(26,45)6)43(61)67-41-36(57)33(54)31(52)25(65-41)19-62-39-37(58)34(55)38(24(18-49)64-39)66-40-35(56)32(53)30(51)22(3)63-40/h8,20-22,24-41,49-5 (3R,4S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b 956.5 101618891 BXGC0047254 n.a C21H22O6 CROISFXTXKWWQV-OMWUSAIZSA-N COC(=O)c1cc2oc1C[C@H](C(=C)C)C(=O)CC1=C[C@H]([C@H]2C(=C)C)OC1=O InChI=1S/C21H22O6/c1-10(2)13-8-16-14(21(24)25-5)9-18(26-16)19(11(3)4)17-7-12(6-15(13)22)20(23)27-17/h7,9,13,17,19H,1,3,6,8H2,2,4-5H3/t13-,17-,19-/m1/s1 370.14 15720531 BXGC0047255 Secoxyloganin C17H24O11 MQLSOVRLZHTATK-HPHWVREISA-N C=CC1[C@@H](OC=C(C1CC(=O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6-8,10,12-14,16-18,21-23H,1,4-5H2,2H3,(H,19,20)/t7?,8?,10-,12-,13+,14-,16+,17+/m1/s1 2-[(2S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid 404.13 9978537 BXGC0047256 n.a C16H23NO11S INIYRCPIIWQIAM-CLTNYIICSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H](N=C2O)S(=O)(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H23NO11S/c1-2-6-7-3-10(29(23,24)25)17-14(22)8(7)5-26-15(6)28-16-13(21)12(20)11(19)9(4-18)27-16/h2,5-7,9-13,15-16,18-21H,1,3-4H2,(H,17,22)(H,23,24,25)/t6-,7+,9-,10+,11-,12+,13-,15+,16+/m1/s1 437.1 BXGC0047257 Cephalomannine C45H53NO14 DBXFAPJCZABTDR-CFKFQIECSA-N C/C=C(/C(=NC(C(C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)\C InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3, 831.35 45358115 BXGC0047258 (+)-Miliusane Ix C20H28O5 NKLDAIQKFGVGAV-ZXSMNVAJSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=C[C@H]2O)OC(=O)C)/CCC=C(C)C InChI=1S/C20H28O5/c1-13(2)6-5-7-14(3)10-18-20(12-19(23)25-18)11-16(24-15(4)21)8-9-17(20)22/h6,8-10,16-18,22H,5,7,11-12H2,1-4H3/b14-10+/t16-,17-,18-,20+/m1/s1 [(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate 348.19 11552004 CHEMBL380413 BXGC0047259 n.a C2H2ClIO2 ORHUCRGLFVRTJV-PVQJCKRUSA-N OC(=O)[C@@H](I)Cl InChI=1S/C2H2ClIO2/c3-1(4)2(5)6/h1H,(H,5,6)/t1-/m1/s1 (2R)-2-chloro-2-iodoacetic acid 219.88 95858550 BXGC0047260 Flaccidin C16H14O4 WOGDWPQSZQNQRT-UHFFFAOYSA-N COc1cc2CCc3c4c2c(c1O)COc4cc(c3)O InChI=1S/C16H14O4/c1-19-13-5-9-3-2-8-4-10(17)6-12-15(8)14(9)11(7-20-12)16(13)18/h4-6,17-18H,2-3,7H2,1H3 270.09 14235431 BXGC0047261 n.a C37H49NO9 MLDJHRMLCGGPCX-JXEGTLODSA-N O=C(O[C@H]1CC[C@@]2(C3(C1=C)[C@H](OC(=O)C)[C@H]1C(C3([C@H](C)C(=O)C1)[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)C)C)CC(c1ccccc1)N(C)C InChI=1S/C37H49NO9/c1-20-28(42)18-26-31(44-22(3)39)37-21(2)29(47-30(43)19-27(38(9)10)25-14-12-11-13-15-25)16-17-35(37,8)32(45-23(4)40)33(46-24(5)41)36(20,37)34(26,6)7/h11-15,20,26-27,29,31-33H,2,16-19H2,1,3-10H3/t20-,26+,27?,29+,31-,32+,33+,35+,36?,37?/m1 651.34 5321750 BXGC0047262 segetalin F C44H62N10O14 QYSGNPGQHBJPMD-FDOKFPFMSA-N NCCCC[C@@H]1N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@H](Cc2ccc(cc2)O)N=C(O)[C@H](CO)N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccccc1)O)CO)O)C)O InChI=1S/C44H62N10O14/c1-24-36(60)50-32(21-56)41(65)48-29(19-26-12-14-27(59)15-13-26)37(61)52-34(23-58)42(66)53-33(22-57)40(64)47-28(10-5-6-16-45)44(68)54-17-7-11-35(54)43(67)49-30(18-25-8-3-2-4-9-25)38(62)51-31(20-55)39(63)46-24/h2-4,8-9,12-15,24,28-35,5 (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-(4-aminobutyl)-24-benzyl-6,9,15,21-tetrakis(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-18-methyl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone 954.44 44415652 CHEMBL377019 BXGC0047263 Elaidolinolenic acid C18H30O2 DTOSIQBPPRVQHS-IUQGRGSQSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+ (9E,12E,15E)-octadeca-9,12,15-trienoic acid 278.22 5282822 BXGC0047264 n.a C44H74O18 ISFAETRPBLFKQD-NNHYXDJQSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20 890.49 BXGC0047265 pinen-10-yl vicianoside C21H34O10 QIJSFUZTJUWHOM-GAHLHGJXSA-N CO[C@H]1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)/C(=C/1\CCC2CC1C2(C)C)/O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H34O10/c1-21(2)8-4-5-9(10(21)6-8)17(30-20-15(26)12(23)11(22)7-29-20)18-14(25)13(24)16(27)19(28-3)31-18/h8,10-16,18-20,22-27H,4-7H2,1-3H3/b17-9-/t8?,10?,11-,12-,13-,14-,15+,16+,18+,19-,20-/m0/s1 (2R,3S,4S,5R,6S)-2-[(Z)-(6,6-dimethyl-4-bicyclo[3.1.1]heptanylidene)-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol 446.22 3036428 BXGC0047266 Tsangibeilin B C22H22O4 DXINWPCQBUXMER-STJBOKOVSA-N OC(=O)[C@@H]1C=C[C@H]2[C@@H]3[C@H]1C=C[C@H]1[C@@H]3[C@@H](C2)[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C22H22O4/c23-22(24)15-3-2-12-9-17-16(14-5-4-13(15)20(12)21(14)17)7-11-1-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,20-21H,7,9-10H2,(H,23,24)/t12-,13+,14-,15-,16-,17+,20-,21-/m1/s1 350.15 54671629 50353024 CHEMBL1821986 BXGC0047267 mudanpioside E C24H30O13 VMBNWSNNKXQGBU-OADYCJQTSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(c(c3)OC)O)[C@@H]3OC2(C)CC4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O13/c1-21-8-23(31)14-6-24(21,35-19-17(29)16(28)15(27)13(7-25)34-19)22(14,20(36-21)37-23)9-33-18(30)10-3-4-11(26)12(5-10)32-2/h3-5,13-17,19-20,25-29,31H,6-9H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21?,22+,23?,24+/m1/s1 526.17 86278277 BXGC0047268 n.a C18H27NO5 FRQMNJFBOJQRAQ-AUBXHGJTSA-N C/C=C(/C(=O)O[C@H]1C[C@H]2N([C@@H](C1)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)C)\C InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13+,14-,15+,16+/m0/s1 337.19 BXGC0047269 n.a C28H34O7 JQPNGBSDBCXUDB-MJSCBBHESA-N C/C=C(\C(=O)Oc1c(OC)c(OC)cc2c1c1c(CC(=C)[C@H](C2)C)cc(c(c1OC)OC)OC)/C InChI=1S/C28H34O7/c1-10-15(2)28(29)35-27-23-19(14-21(31-6)25(27)33-8)12-17(4)16(3)11-18-13-20(30-5)24(32-7)26(34-9)22(18)23/h10,13-14,17H,3,11-12H2,1-2,4-9H3/b15-10-/t17-/m0/s1 482.23 BXGC0047270 1beta,8abeta-Dimethyl-7alpha-isopropenyl-1,2,3,5,6,7,8,8a-octahydronaphthalene C15H24 QEBNYNLSCGVZOH-KCQAQPDRSA-N CC(=C)[C@H]1CCC2=CCC[C@@H]([C@]2(C1)C)C InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m0/s1 (3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 204.19 59165345 BXGC0047271 Harunganin C30H36O4 STXNXYCDWWHABB-UHFFFAOYSA-N CC(=CCc1c(C)cc(c2c1cc1c(c2O)C(=O)C=C(C1(CC=C(C)C)CC=C(C)C)O)O)C InChI=1S/C30H36O4/c1-17(2)8-9-21-20(7)14-24(31)27-22(21)15-23-28(29(27)34)25(32)16-26(33)30(23,12-10-18(3)4)13-11-19(5)6/h8,10-11,14-16,31,33-34H,9,12-13H2,1-7H3 460.26 CHEMBL495269 BXGC0047272 n.a C15H22 DSZALOUXXLZEOV-QLDCOZHMSA-N C=C/C(=C/C=C/[C@H](/C=C\C=C(C)C)C)/C InChI=1S/C15H22/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6-12,15H,1H2,2-5H3/b11-7-,12-8+,14-10+/t15-/m0/s1 202.17 BXGC0047273 Phaeocaulisin B C15H22O4 BQDXDGDOYPUUOD-PGKPSXLWSA-N O=C1O[C@H]2C(=C1C)C[C@@H]1[C@@H]([C@](C2)(C)O)CC[C@@]1(C)O InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3/t10-,11+,12+,14+,15+/m0/s1 (3aR,5R,5aS,8R,8aR)-5,8-dihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydro-3aH-azuleno[6,5-b]furan-2-one 266.15 71725703 CHEMBL2386501 BXGC0047274 n.a C16H18O8 XWRHBGVVCOSNKO-NCZKRNLISA-N O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)O)C=Cc1ccc(cc1)O InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/t11-,12-,14-,16+/m1/s1 338.1 BXGC0047275 n.a C20H24O7 CORVIGTUSONGEO-FWYYDOJKSA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]3[C@@H]2[C@]([C@H](C1)O)(C)CO3)O InChI=1S/C20H24O7/c1-8-9-3-10(21)13-19(5-9,15(8)23)17(24)27-12-4-11(22)18(2)6-25-16-14(18)20(12,13)7-26-16/h9-14,16,21-22H,1,3-7H2,2H3/t9-,10-,11+,12+,13-,14-,16+,18-,19+,20+/m1/s1 376.15 BXGC0047276 sedoheptulose C7H14O7 HSNZZMHEPUFJNZ-SHUUEZRQSA-N OC[C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 (3S,4R,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one 210.07 5459879 BXGC0047277 3-Methylpentyl butyrate C10H20O2 GZWUADMYQBNKGP-UHFFFAOYSA-N CCCC(=O)OCCC(CC)C InChI=1S/C10H20O2/c1-4-6-10(11)12-8-7-9(3)5-2/h9H,4-8H2,1-3H3 3-methylpentyl butanoate 172.15 3019776 BXGC0047278 n.a C16H12O4 ZCTCGTFXFYPWNX-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)C InChI=1S/C16H12O4/c1-8-3-5-11-13(14(8)17)16(19)10-6-4-9(20-2)7-12(10)15(11)18/h3-7,17H,1-2H3 268.07 BXGC0047279 Taccalonolide E C33H42O12 QWNIQJYXYUGFAR-UHFFFAOYSA-N CC(=O)OC1CC2C(C3C1(C)C1C(C)C=C4C(C1C3OC(=O)C)C(C)(O)C(=O)O4)C(O)C(=O)C1C2(C)C(OC(=O)C)C2C(C1)O2 InChI=1S/C33H42O12/c1-11-8-17-23(33(7,40)30(39)45-17)21-22(11)32(6)19(41-12(2)34)10-15-20(24(32)28(21)42-13(3)35)26(38)25(37)16-9-18-27(44-18)29(31(15,16)5)43-14(4)36/h8,11,15-16,18-24,26-29,38,40H,9-10H2,1-7H3 630.27 5321583 BXGC0047280 n.a C15H12O8 KZFYMOSMINTUQG-HNNXBMFYSA-N Oc1cc2O[C@@](C(=O)c2c(c1)O)(O)Cc1cc(O)c(c(c1)O)O InChI=1S/C15H12O8/c16-7-3-8(17)12-11(4-7)23-15(22,14(12)21)5-6-1-9(18)13(20)10(19)2-6/h1-4,16-20,22H,5H2/t15-/m0/s1 (2S)-2,4,6-trihydroxy-2-[(3,4,5-trihydroxyphenyl)methyl]-1-benzofuran-3-one 320.05 92299930 BXGC0047281 Berberine C20H18NO4 YBHILYKTIRIUTE-UHFFFAOYSA-N COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 336.12 2353 DB04115 BER 50203126 CHEMBL295124 BXGC0047282 Rimuen C20H32 BAIWMJSLFJWAQP-YHZLUUAOSA-N C=C[C@@]1(C)CC[C@]2(C(C1)CC=C1C2CCCC1(C)C)C InChI=1S/C20H32/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15?,17?,19-,20-/m0/s1 (2S,4aS)-2-ethenyl-2,4a,8,8-tetramethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthrene 272.25 6432170 BXGC0047283 Apuleitrin C19H18O9 DTODSGVQMWBBNE-UHFFFAOYSA-N COc1cc(cc(c1OC)O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O InChI=1S/C19H18O9/c1-24-11-7-10-13(15(22)14(11)21)16(23)19(27-4)17(28-10)8-5-9(20)18(26-3)12(6-8)25-2/h5-7,20-22H,1-4H3 5,6-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,7-dimethoxychromen-4-one 390.1 4277185 BXGC0047284 Ruberythric acid C25H26O13 GCGGSVAWTYHZBI-UPTLLMDPSA-N O[C@H]1C(O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25?/m1/s1 1-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione 534.14 10347042 BXGC0047285 5-indoleacetic acid C10H9NO2 LNDWMQWLWGXEET-UHFFFAOYSA-N OC(=O)Cc1ccc2c(c1)cc[nH]2 InChI=1S/C10H9NO2/c12-10(13)6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6H2,(H,12,13) 2-(1H-indol-5-yl)acetic acid 175.06 18399719 BXGC0047286 3'-O-Demethylactigenin C20H22O6 FTDOXLKYCKOSHA-LSDHHAIUSA-N COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)O)O InChI=1S/C20H22O6/c1-24-18-6-4-12(10-19(18)25-2)7-14-11-26-20(23)15(14)8-13-3-5-16(21)17(22)9-13/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 358.14 384870 CHEMBL366800 BXGC0047287 Rapanone C19H30O4 AMKNOBHCKRZHIO-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3 2,5-dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione 322.21 100659 50078848 CHEMBL462801 BXGC0047288 Desglucouzarin C29H44O9 CMHWMOGWFZWDMR-UEVATAMWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t16-,17-,18+,19-,20+,21+,23+,24-,25+,26+,27-,28+,29-/m0/s1 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 536.3 15558779 CHEMBL449767 BXGC0047289 14-Oxo-15-norlabda-8(20),12-dien-18-ol C19H30O2 WGXJWFWMLXWYDD-VGXMYUJSSA-N O=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)/C InChI=1S/C19H30O2/c1-14(12-20)6-8-16-15(2)7-9-17-18(3,13-21)10-5-11-19(16,17)4/h6,12,16-17,21H,2,5,7-11,13H2,1,3-4H3/b14-6+/t16-,17-,18-,19+/m0/s1 (E)-4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal 290.22 21668711 BXGC0047290 n.a C23H31NO FTYDACQRNQFAGR-UJNULRONSA-N O[C@@H]1CC[C@]2([C@@H](C1(C)C)CC[C@]1([C@@H]2Cc2n1c1c(c2)cccc1)C)C InChI=1S/C23H31NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-20,25H,9-12,14H2,1-4H3/t18-,19-,20-,22+,23+/m1/s1 337.24 BXGC0047291 jatropholone A C20H24O2 BMHPRIPRPDSKRK-SVKFGRERSA-N C[C@H]1Cc2c(C1=O)c1C(=C)CC[C@H]3[C@@H](c1c(c2O)C)C3(C)C InChI=1S/C20H24O2/c1-9-6-7-13-17(20(13,4)5)15-11(3)19(22)12-8-10(2)18(21)16(12)14(9)15/h10,13,17,22H,1,6-8H2,2-5H3/t10-,13-,17-/m0/s1 296.18 14059526 CHEMBL4214497 BXGC0047292 n.a C20H20O8 HTEHANGVKGKXLH-ARHVJBTESA-N COc1cc(cc(c1O)OC)[C@H]1OC(=O)[C@@H]2[C@H]1CO[C@@H]2c1ccc(c(c1)O)O InChI=1S/C20H20O8/c1-25-14-6-10(7-15(26-2)17(14)23)18-11-8-27-19(16(11)20(24)28-18)9-3-4-12(21)13(22)5-9/h3-7,11,16,18-19,21-23H,8H2,1-2H3/t11-,16-,18-,19-/m1/s1 388.12 BXGC0047293 n.a C38H54O16 PPJDMVYGOXSPEM-GITIHLMHSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C)C(C)(C)[C@H]2[C@H]([C@H](C(=O)[C@@]3([C@@H]1[C@@H](OC(=O)C)[C@](C3)(C)OC(=O)C)OC(=O)C)C)O2 InChI=1S/C38H54O16/c1-16(2)34(45)51-27-18(5)26(47-20(7)39)25-31(48-21(8)40)37(14,53-23(10)42)15-38(25,54-24(11)43)30(44)19(6)28-32(50-28)36(12,13)33(49-22(9)41)29(27)52-35(46)17(3)4/h16-17,19,25-29,31-33H,5,15H2,1-4,6-14H3/t19-,25+,26+,27+,28+,29-,31-,32- 766.34 BXGC0047294 Aloinoside B C27H32O13 BUPDVJFRVYWYEV-SGAFVUFDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@H]1c2cc(CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2C(=O)c2c1cccc2O)O InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1 (10R)-1,8-dihydroxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one 564.18 46173998 50120490 CHEMBL3617996 BXGC0047295 n.a C14H8N2O2 JHPIJMUNSMWWAA-UHFFFAOYSA-N Oc1ccc2c(c1)n1c(=O)ccc3c1c2ccn3 InChI=1S/C14H8N2O2/c17-8-1-2-9-10-5-6-15-11-3-4-13(18)16(14(10)11)12(9)7-8/h1-7,17H 236.06 50090907 CHEMBL444160 BXGC0047296 (-)-3-Demethyldemecolcine C20H23NO5 XUCTUYPXJOLWKI-AWEZNQCLSA-N CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)O)OC InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-16(23)19(25-3)20(26-4)18(11)12-6-8-17(24-2)15(22)10-13(12)14/h6,8-10,14,21,23H,5,7H2,1-4H3/t14-/m0/s1 (7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one 357.16 14413737 CHEMBL498123 BXGC0047297 Lappalone C17H22O4 JPMPVNCPOBTSBR-CEEVZKBLSA-N CC(=O)C[C@]1(O)C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1 InChI=1S/C17H22O4/c1-9-5-7-13-15(14-10(2)4-6-12(9)14)21-16(19)17(13,20)8-11(3)18/h12-15,20H,1-2,4-8H2,3H3/t12-,13+,14-,15-,17+/m0/s1 (3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 290.15 10979139 CHEMBL518009 BXGC0047298 Mollinedine C18H13NO4 LLMXWLQPZZHFKK-UHFFFAOYSA-N C1Oc2c(O1)ccc(c2)Cc1nccc2c1cc1OCOc1c2 InChI=1S/C18H13NO4/c1-2-15-16(21-9-20-15)6-11(1)5-14-13-8-18-17(22-10-23-18)7-12(13)3-4-19-14/h1-4,6-8H,5,9-10H2 5-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]isoquinoline 307.08 177772 CHEMBL471283 BXGC0047299 n.a C23H28N2O5 YBZBDOKOKXHVDG-GEMKWAJLSA-N COc1ccc2c(c1O)N(C(=O)C)[C@@H]1[C@@]32CCN(C)C=C2[C@@H]([C@H]1CO[C@@H]2C)CC3=O InChI=1S/C23H28N2O5/c1-12-15-10-24(3)8-7-23-17-5-6-18(29-4)21(28)20(17)25(13(2)26)22(23)16(11-30-12)14(15)9-19(23)27/h5-6,10,12,14,16,22,28H,7-9,11H2,1-4H3/t12-,14+,16-,22+,23-/m1/s1 412.2 BXGC0047300 n.a C24H25N5O4 VGUYRAKOXCXVOH-QLYXXIJNSA-N COc1ccc(cc1)Cc1nc(n(c1Cc1ccc(cc1)O)C)/N=C/1\N(C)C(=O)N(C1=O)C InChI=1S/C24H25N5O4/c1-27-20(14-16-5-9-17(30)10-6-16)19(13-15-7-11-18(33-4)12-8-15)25-23(27)26-21-22(31)29(3)24(32)28(21)2/h5-12,30H,13-14H2,1-4H3/b26-21- (5Z)-5-[5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]imino-1,3-dimethylimidazolidine-2,4-dione 447.19 23256577 BXGC0047301 5,5'-[(1S)-3beta,4alpha-Bis(4-hydroxyphenyl)cyclobutane-1alpha,2beta-diyl]bis[3-(beta-D-glucopyranosyloxy)phenol] C40H44O16 AQUVKJKVASGNFO-XSLSTOLESA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)[C@@H]2[C@@H](c3cc(O)cc(c3)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]2c2ccc(cc2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H44O16/c41-15-27-33(47)35(49)37(51)39(55-27)53-25-11-19(9-23(45)13-25)31-29(17-1-5-21(43)6-2-17)30(18-3-7-22(44)8-4-18)32(31)20-10-24(46)14-26(12-20)54-40-38(52)36(50)34(48)28(16-42)56-40/h1-14,27-52H,15-16H2/t27-,28-,29+,30+,31+,32+,33-,34-,3 (2S,3R,4S,5S,6R)-2-[3-[(1S,2S,3S,4S)-2,3-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 780.26 10327899 BXGC0047302 Icariin C33H40O15 TZJALUIVHRYQQB-XLRXWWTNSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+ 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 676.24 5318997 50027363 CHEMBL553204 BXGC0047303 n.a C90H150O43 NFULDHJAURNGHM-OWVIEMSESA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)OC(=O)[C@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCCCCC[C@H](CCCCCCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C)OC( InChI=1S/C90H150O43/c1-39-54(98)59(103)65(109)76(123-39)117-28-18-14-10-11-15-19-42(93)20-16-12-13-17-21-48(126-77-63(107)56(100)47(96)33-119-77)74(114)129-70-41(3)125-81(71(68(70)112)131-79-67(111)61(105)69(40(2)124-79)130-78-64(108)58(102)50(35-121-78)1 1918.96 BXGC0047304 Cochinchistemonine C22H35NO6 ZTDYHFFIUWALHQ-BNDYPTBJSA-N CC[C@H]([C@H]1CCC[C@@H]2N1CCC[C@@]1([C@@H]2[C@H](C)[C@@H]([C@]21OC(=O)C(=C2OC)C)O)O)O InChI=1S/C22H35NO6/c1-5-16(24)14-8-6-9-15-17-12(2)18(25)22(19(28-4)13(3)20(26)29-22)21(17,27)10-7-11-23(14)15/h12,14-18,24-25,27H,5-11H2,1-4H3/t12-,14+,15-,16+,17+,18-,21-,22-/m0/s1 409.25 102157085 BXGC0047305 Z-10-Methyl-11-tetradecen-1-ol propionate C18H34O2 FJSAPNCMWOBDPZ-NSIKDUERSA-N CC/C=C\C(CCCCCCCCCOC(=O)CC)C InChI=1S/C18H34O2/c1-4-6-14-17(3)15-12-10-8-7-9-11-13-16-20-18(19)5-2/h6,14,17H,4-5,7-13,15-16H2,1-3H3/b14-6- [(Z)-10-methyltetradec-11-enyl] propanoate 282.26 5365070 BXGC0047306 Rubiadin C15H10O4 IRZTUXPRIUZXMP-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3 1,3-dihydroxy-2-methylanthracene-9,10-dione 254.06 124062 CHEMBL251251 BXGC0047307 (+)-Oleracein E C12H13NO3 LJIDRFNRDLYHNC-SECBINFHSA-N O=C1CC[C@H]2N1CCc1c2cc(c(c1)O)O InChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2/t9-/m1/s1 (10bR)-8,9-dihydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one 219.09 54597686 CHEMBL2392474 BXGC0047308 6-Deoxyisojacareubin C18H14O5 XWRLBJDPJRDNKF-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(o2)c(O)ccc1 InChI=1S/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-15(21)10-4-3-5-11(19)16(10)22-17(9)14/h3-8,19-20H,1-2H3 6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one 310.08 5464641 CHEMBL3327040 BXGC0047309 Baccharis principle B-1 C29H40O10 PYYBXMVTBWYBDY-QOOAFILCSA-N O=C1OC[C@]23C[C@H](O)C(=C[C@H]2O[C@H]2[C@@]4([C@]3(C)[C@H](OC(=O)/C=C\C=C\C(OCC(C(C1)C)O)C(O)C)C2)CO4)C InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5+,8-6-/t17?,18?,19-,20?,21?,22+,23+,24+,27+,28+,29+/m0/s1 548.26 5352030 BXGC0047310 6,6,8,9-Tetramethyltricyclo[3.3.3.0]undec-7-en-2-ol C15H24O JAELKEBODQWGTA-DWZYQQQCSA-N C[C@@H]1CC[C@]23[C@]1([C@H](O)CC2)C(=CC3(C)C)C InChI=1S/C15H24O/c1-10-5-7-14-8-6-12(16)15(10,14)11(2)9-13(14,3)4/h9-10,12,16H,5-8H2,1-4H3/t10-,12-,14+,15+/m1/s1 220.18 5479114 BXGC0047311 Isogambogic acid C38H44O8 GEZHEQNLKAOMCA-GXSDCXQCSA-N CC(=CCc1c2O[C@]34[C@@]5(C/C=C(/C(=O)O)\C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+/t23-,27+,36-,37+,38- 628.3 70697925 BXGC0047312 Ophiopogonanone A C18H16O6 QBRLTNYECODTFP-UHFFFAOYSA-N O=C1C(COc2c1c(O)c(c(c2)O)C)Cc1ccc2c(c1)OCO2 InChI=1S/C18H16O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-6,11,19-20H,4,7-8H2,1H3 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-2,3-dihydrochromen-4-one 328.09 9996586 BXGC0047313 daphnodorin B C30H22O10 JBNFGJOTOPTIDE-RBISFHTESA-N Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc1c2c(c(o1)c1ccc(cc1)O)C(=O)c1c(O)cc(cc1O)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-23-25(30(18)40-28)26(29(39-23)14-3-7-16(32)8-4-14)27(38)24-20(35)9-17(33)10-21(24)36/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1 [(2R,3S)-3,5-dihydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo[2,3-h]chromen-9-yl]-(2,4,6-trihydroxyphenyl)methanone 542.12 72427 CHEMBL2273052 BXGC0047314 Wilforgine C41H47NO19 QDCVCZSRTIIJSZ-IAVRGAQESA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccco3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O InChI=1S/C41H47NO19/c1-19-13-14-26-25(11-9-15-42-26)36(49)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-37(50)27-12-10-16-52-27)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-12,15-16,19,28-34,51H,13-14,17-18H2,1-8 857.27 44583779 CHEMBL503640 BXGC0047315 Linoleic Acid C18H32O2 OYHQOLUKZRVURQ-KQHSAVHASA-N CCCCC/C=C/C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9- (9Z,12E)-octadeca-9,12-dienoic acid 280.24 5282797 BXGC0047316 n.a C20H28O4 RXKYDRDAPCHXPT-XLIONFOSSA-N CC(C1=CC(=O)C(=CC1=O)[C@]1(C)CCCC([C@H]1CC(=O)O)(C)C)C InChI=1S/C20H28O4/c1-12(2)13-9-16(22)14(10-15(13)21)20(5)8-6-7-19(3,4)17(20)11-18(23)24/h9-10,12,17H,6-8,11H2,1-5H3,(H,23,24)/t17-,20+/m1/s1 332.2 BXGC0047317 n.a C15H22O2 IAEFGPNTEIJHNJ-FGLKTEROSA-N CC/C=C/C/C=C\C[C@@H]([C@@H](C/C=C/C#C)O)O InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6+,11-9-/t14-,15+/m1/s1 (3E,6R,7S,9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol 234.16 23424687 BXGC0047318 Chonemorphine C23H42N2 MJGLREGOLPEPID-GHKGYAFRSA-N N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C InChI=1S/C23H42N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15-,16-,17-,18-,19+,20-,21-,22-,23+/m0/s1 (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine 346.33 165208 50272517 CHEMBL498645 BXGC0047319 Glucogitoxin C47H74O19 XBTFSPYPZZJUIG-LAFKWZLNSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]4[C@@H]5CC[C@]5(C4(O)C[C@@H]([C@@H]5C4=CC(=O)OC4)O)C)C)O[C@@H]([C@H]3O[C@@H]3C[C@H](O)[C@@H]([C@H](O3)C)O)C)O[C@@H]([C@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O19/c1-20-38(52)28(49)14-34(59-20)66-43-22(3)61-35(16-31(43)63-36-15-30(39(53)21(2)60-36)64-44-42(56)41(55)40(54)32(18-48)65-44)62-25-8-10-45(4)24(13-25)6-7-27-26(45)9-11-46(5)37(23-12-33(51)58-19-23)29(50)17-47(27,46)57/h12,20-22,24-32,34- 3-[(3S,5R,8R,9S,10S,13R,16S,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14,16-dihydro 942.48 197988 BXGC0047320 n.a C27H38O12 RDQCMSSPFVKWMK-KFYRLHMESA-N OC[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)Oc1ccc(cc1OC)CCCO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H38O12/c1-14-22(29)25(32)26(33)27(38-14)37-9-5-6-15-7-8-17(18(10-15)34-2)39-21(13-28)23(30)16-11-19(35-3)24(31)20(12-16)36-4/h7-8,10-12,14,21-23,25-33H,5-6,9,13H2,1-4H3/t14-,21-,22-,23+,25+,26+,27-/m0/s1 554.24 BXGC0047321 3-(beta-D-Glucopyranosyloxy)-3'-[6-O-[4-[6-O-[4-(beta-D-glucopyranosyloxy)cinnamoyl]-beta-D-glucopyranosyloxy]cinnamoyl]-beta-D-glucopyranosyloxy]-7-[6-O-(4-hydroxycinnamoyl)-beta-D-glucopyranosyloxy]anthocyanidin-4',5-diol C72H78O37 UTWUQMSGDWPJKE-LADTXBJNSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(=[O+][C@@H]4O[C@H](COC(=CC=C5C=CC(=O)C=C5)O)[C@H]([C@@H]([C@H]4O)O)O)cc3oc2c2ccc(c(c2)O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(cc4)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O) InChI=1S/C72H78O37/c73-25-44-52(81)57(86)62(91)68(105-44)99-35-13-3-31(4-14-35)8-19-50(79)96-27-46-54(83)59(88)63(92)69(107-46)100-36-15-5-32(6-16-36)9-20-51(80)98-29-48-56(85)61(90)66(95)71(109-48)103-42-21-33(10-17-39(42)76)67-43(104-72-65(94)58(87)53(8 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]o 1535.43 101682252 BXGC0047322 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Heptan-3-One C21H26O5 GEOHKKVNXDYCNZ-UHFFFAOYSA-N COc1cc(CCCCC(=O)CCc2ccc(c(c2)OC)O)ccc1O InChI=1S/C21H26O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h8-9,11-14,23-24H,3-7,10H2,1-2H3 1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one 358.18 46881062 CHEMBL1086760 BXGC0047323 liriopeoside A C21H36O7 XVRMQCBYHLAHLK-GSAQYRDCSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@@]3([C@H]2C(=CC[C@H]3O)C)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O7/c1-10(2)12-7-8-21(4)14(23)6-5-11(3)15(21)19(12)28-20-18(26)17(25)16(24)13(9-22)27-20/h5,10,12-20,22-26H,6-9H2,1-4H3/t12-,13+,14+,15-,16+,17-,18+,19+,20-,21-/m0/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,5R,8aR)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 400.25 21589805 BXGC0047324 n.a C21H26N2O3 KQIJOWWBWNZTPC-RIOSTHDPSA-N C/C=C(\[C@H]1C[C@H](OC)n2c3[C@H](C1)N(C)CCc3c1c2ccc(c1)O)/C=O InChI=1S/C21H26N2O3/c1-4-13(12-24)14-9-19-21-16(7-8-22(19)2)17-11-15(25)5-6-18(17)23(21)20(10-14)26-3/h4-6,11-12,14,19-20,25H,7-10H2,1-3H3/b13-4-/t14-,19+,20+/m1/s1 354.19 44584101 CHEMBL462935 BXGC0047325 Ethyl heptadecanoate C19H38O2 KNXMUFRWYNVISA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)OCC InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h3-18H2,1-2H3 ethyl heptadecanoate 298.29 26397 BXGC0047326 n.a C30H30O6 ZTOZCSMGEIDJAP-CUGDNNEFSA-N C=C1C(=O)O[C@H]2[C@H]1CC[C@H]1C3=C(C(=O)C(=C)[C@@H]23)[C@]2(CC1)C(=O)C[C@@H]1[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CCC1=C InChI=1S/C30H30O6/c1-12-5-7-18-14(3)29(34)36-27(18)23-19(12)11-20(31)30(23)10-9-16-6-8-17-13(2)28(33)35-26(17)21-15(4)25(32)24(30)22(16)21/h16-19,21,23,26-27H,1-11H2/t16-,17+,18+,19+,21-,23+,26+,27+,30-/m1/s1 486.2 BXGC0047327 Agastachin C47H44O22 IEINZRDJQQHBJL-UMPXKORQSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](COC(=O)CC(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H44O22/c1-60-22-7-3-20(4-8-22)30-15-28(50)38-26(48)11-24(13-32(38)66-30)64-46-44(58)42(56)40(54)34(68-46)18-62-36(52)17-37(53)63-19-35-41(55)43(57)45(59)47(69-35)65-25-12-27(49)39-29(51)16-31(67-33(39)14-25)21-5-9-23(61-2)10-6-21/h3-16,34-35,4 bis[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl] propanedioate 960.23 11968428 BXGC0047328 Uralsaponin V C42H62O15 WPDHECQXVOACTR-RSNVNIAASA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3C[C@@](C)(CC[C@@]3(CC[C@@]12C)C)C(=O)O)C)C InChI=1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50 (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11R,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 806.41 86278364 BXGC0047329 n.a C20H32O2 REFJEYFBFSQPJB-JXNWWVAQSA-N C[C@@H]1CC[C@@H](O)C(=C)CC/C(=C\[C@H](C(=O)C1)C(=C)C)/C(C)C InChI=1S/C20H32O2/c1-13(2)17-9-8-16(6)19(21)10-7-15(5)11-20(22)18(12-17)14(3)4/h12-13,15,18-19,21H,3,6-11H2,1-2,4-5H3/b17-12+/t15-,18+,19-/m1/s1 304.24 BXGC0047330 Epifriedelanol acetate C32H54O2 NXKDUDYUASKXAY-CSVRJXMTSA-N CC(=O)O[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C32H54O2/c1-21-23(34-22(2)33)10-11-24-29(21,6)13-12-25-30(24,7)17-19-32(9)26-20-27(3,4)14-15-28(26,5)16-18-31(25,32)8/h21,23-26H,10-20H2,1-9H3/t21-,23-,24+,25-,26+,28+,29+,30-,31+,32-/m0/s1 [(3S,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate 470.41 13688748 BXGC0047331 2,2,2-triethoxyethanol C8H18O4 UOGBMDMLDZZHGP-UHFFFAOYSA-N OCC(OCC)(OCC)OCC InChI=1S/C8H18O4/c1-4-10-8(7-9,11-5-2)12-6-3/h9H,4-7H2,1-3H3 2,2,2-triethoxyethanol 178.12 5322034 BXGC0047332 n.a C27H43NO2 JMSRDKIFVZVAMX-NQZQQBABSA-N C[C@H]1CCC(=NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3/t16-,17+,19+,20+,21-,22-,24+,25-,26-,27+/m0/s1 413.33 BXGC0047333 6-Hydroxyrubiadin C15H10O5 JKJVBHYKKRDSPP-UHFFFAOYSA-N Oc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)C InChI=1S/C15H10O5/c1-6-11(17)5-10-12(13(6)18)15(20)8-3-2-7(16)4-9(8)14(10)19/h2-5,16-18H,1H3 1,3,6-trihydroxy-2-methylanthracene-9,10-dione 270.05 5319801 CHEMBL251491 BXGC0047334 (2R)-2-Amino-3-Methylselanylpropanoic Acid C4H9NO2Se XDSSPSLGNGIIHP-VKHMYHEASA-N C[Se]C[C@@H](C(=O)O)N InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 (2R)-2-amino-3-methylselanylpropanoic acid 182.98 147004 CHEMBL62382 BXGC0047335 n.a C28H32O6 MNZPJLARPAPYHS-ZDLGFXPLSA-N C/C(=C/CC1(CC=C(C)C)C(=O)C(=O)C=C2C1=C(O)c1c(O2)cc(cc1O)O)/CCC=C(C)C InChI=1S/C28H32O6/c1-16(2)7-6-8-18(5)10-12-28(11-9-17(3)4)25-23(15-21(31)27(28)33)34-22-14-19(29)13-20(30)24(22)26(25)32/h7,9-10,13-15,29-30,32H,6,8,11-12H2,1-5H3/b18-10- 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-6,8,9-trihydroxy-1-(3-methylbut-2-enyl)xanthene-2,3-dione 464.22 BXGC0047336 Glyceryl Monostearate C21H42O4 VBICKXHEKHSIBG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 2,3-dihydroxypropyl octadecanoate 358.31 24699 CHEMBL255696 BXGC0047337 n.a C30H50O MQYXUWHLBZFQQO-KTMBBHICSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24+,25+,27+,28-,29+,30+/m0/s1 426.39 BXGC0047338 (+)-Pinonesinol C20H26O6 XNLFIPPSSCEAII-ZBQCBNDBSA-N COC1CC(=CC=C1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2C1=CCC(=C(C1)OC)O InChI=1S/C20H26O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-5,13-14,17,19-22H,6-10H2,1-2H3/t13-,14-,17?,19+,20+/m0/s1 4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-5-methoxycyclohexa-1,3-dien-1-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxycyclohexa-1,4-dien-1-ol 362.17 102227228 BXGC0047339 1- -2,4-dimethylbenzene C16H24 URGRLTXFYHIKLH-UHFFFAOYSA-N Cc1ccc(c(c1)C)CCCC1CCCC1 InChI=1S/C16H24/c1-13-10-11-16(14(2)12-13)9-5-8-15-6-3-4-7-15/h10-12,15H,3-9H2,1-2H3 1-(3-cyclopentylpropyl)-2,4-dimethylbenzene 216.19 576612 BXGC0047340 Coniselin C21H20O8 ZPJUGZJBVBQASU-ONEGZZNKSA-N COc1cc(/C=C/COC(=O)Cc2cc(OC)c3c(c2)OCO3)cc2c1OCO2 InChI=1S/C21H20O8/c1-23-15-6-13(7-17-20(15)28-11-26-17)4-3-5-25-19(22)10-14-8-16(24-2)21-18(9-14)27-12-29-21/h3-4,6-9H,5,10-12H2,1-2H3/b4-3+ [(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl] 2-(7-methoxy-1,3-benzodioxol-5-yl)acetate 400.12 5316047 BXGC0047341 isofutoquinol A C21H22O5 LYOBQEYDVDTMSQ-UHFFFAOYSA-N C=CCC12C(=O)C=C(C3(C2C3(C1c1ccc2c(c1)OCO2)C)OC)OC InChI=1S/C21H22O5/c1-5-8-20-15(22)10-16(23-3)21(24-4)18(20)19(21,2)17(20)12-6-7-13-14(9-12)26-11-25-13/h5-7,9-10,17-18H,1,8,11H2,2-4H3 354.15 74344354 BXGC0047342 Russulactarorufin C15H20O6 GFPGDGFOFRPCIM-SAPLOEGBSA-N O[C@H]1C2=C(C[C@@]([C@H]3[C@@H]1C[C@@](C3)(C)C(=O)O)(C)O)C(=O)OC2 InChI=1S/C15H20O6/c1-14(13(18)19)3-8-10(5-14)15(2,20)4-7-9(11(8)16)6-21-12(7)17/h8,10-11,16,20H,3-6H2,1-2H3,(H,18,19)/t8-,10+,11+,14+,15+/m0/s1 (5R,5aR,7R,8aS,9R)-5,9-dihydroxy-5,7-dimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-7-carboxylic acid 296.13 101713996 BXGC0047343 Picrasidine A C27H22N4O3 MSRXRROCBIUJCG-UHFFFAOYSA-N COc1cccc2c1[nH]c1c2c(OC)cnc1CCC(=O)c1nccc2c1[nH]c1c2cccc1 InChI=1S/C27H22N4O3/c1-33-21-9-5-7-17-23-22(34-2)14-29-19(26(23)31-24(17)21)10-11-20(32)27-25-16(12-13-28-27)15-6-3-4-8-18(15)30-25/h3-9,12-14,30-31H,10-11H2,1-2H3 3-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-1-(9H-pyrido[3,4-b]indol-1-yl)propan-1-one 450.17 5315686 CHEMBL2229722 BXGC0047344 ethyl sebacate C14H26O4 ONKUXPIBXRRIDU-UHFFFAOYSA-N CCOC(=O)CCCCCCCCC(=O)OCC InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3 diethyl decanedioate 258.18 8049 CHEMBL1884461 BXGC0047345 Saccatoside C30H38O16 XIPQZLUSSJDAIC-UYESFEPRSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)/C=C/c2ccc(cc2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H38O16/c1-12-19(35)22(38)25(43-17(34)7-4-13-2-5-14(33)6-3-13)29(41-12)44-24-15-8-9-40-27(18(15)30(11-32)26(24)46-30)45-28-23(39)21(37)20(36)16(10-31)42-28/h2-9,12,15-16,18-29,31-33,35-39H,10-11H2,1H3/b7-4+/t12-,15+,16+,18+,19-,20+,21-,22+,23+, [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphe 654.22 15736668 BXGC0047346 Isoorientin C21H20O11 ODBRNZZJSYPIDI-VJXVFPJBSA-M OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)[O-] InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-1/t14-,17-,19+,20-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-5-olate 447.09 49852298 BXGC0047347 (1S,2R,4R,8R)-2-(beta-D-Glucopyranosyloxy)-p-menthane-8,9-diol C16H30O8 SNALOKSNSOHGKY-HFMMELOMSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](CC[C@@H]2C)[C@](CO)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3/t8-,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1 (2R,3R,4S,5S,6R)-2-[(1R,2S,5R)-5-[(2R)-1,2-dihydroxypropan-2-yl]-2-methylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 350.19 102021736 BXGC0047348 n.a C30H50 BJFPMDGPOFJGIR-BUOVYTDBSA-N CC(C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20,23-25H,9-19H2,1-8H3/t23-,24+,25-,27-,28-,29+,30+/m0/s1 410.39 BXGC0047349 Kazinol C C30H40O4 YCJJCTRPAGXWGX-UHFFFAOYSA-N C=CC(c1cc(CCCc2cc(O)c(c(c2CC=C(C)C)CC=C(C)C)O)c(cc1O)O)(C)C InChI=1S/C30H40O4/c1-8-30(6,7)25-16-22(26(31)18-27(25)32)11-9-10-21-17-28(33)29(34)24(15-13-20(4)5)23(21)14-12-19(2)3/h8,12-13,16-18,31-34H,1,9-11,14-15H2,2-7H3 5-[3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol 464.29 21637679 50254429 CHEMBL466200 BXGC0047350 Curcumanolide B C15H22O2 KHOTZHZBHNDKOB-NJZAAPMLSA-N CC(=C1C[C@@]2(OC1=O)[C@@H](C)CC[C@@H]2C(=C)C)C InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3/t11-,13+,15+/m0/s1 (5R,6S,9R)-6-methyl-3-propan-2-ylidene-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one 234.16 14191394 CHEMBL2332434 BXGC0047351 1-Hydroxy-3,4-dimethoxy-10-methylacridan-9-one C16H15NO4 FPTMTPTVCVDIMW-UHFFFAOYSA-N COc1c(OC)cc(c2c1n(C)c1c(c2=O)cccc1)O InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)15(19)13-11(18)8-12(20-2)16(21-3)14(13)17/h4-8,18H,1-3H3 1-hydroxy-3,4-dimethoxy-10-methylacridin-9-one 285.1 5491358 BXGC0047352 (S)-2,6-Dimethylheptanal C9H18O ACNJJWGXZLMAAX-VIFPVBQESA-N O=C[C@H](CCCC(C)C)C InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h7-9H,4-6H2,1-3H3/t9-/m0/s1 (2S)-2,6-dimethylheptanal 142.14 14139287 BXGC0047353 Linalool-3-Rutinoside C22H38O10 SZTBSKBBYWJFEJ-SAAKKPFCSA-N C=C[C@](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(CCC=C(C)C)C InChI=1S/C22H38O10/c1-6-22(5,9-7-8-11(2)3)32-21-19(28)17(26)15(24)13(31-21)10-29-20-18(27)16(25)14(23)12(4)30-20/h6,8,12-21,23-28H,1,7,9-10H2,2-5H3/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21-,22-/m0/s1 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 462.25 21630850 CHEMBL1808109 BXGC0047354 mulberrofuran X C29H34O5 HDAQXXCKXVBBEI-XHLFLETQSA-N C/C(=C\Cc1c(O)ccc2c1oc(c2)c1cc(O)cc2c1C[C@@H](O2)C(O)(C)C)/CCC=C(C)C InChI=1S/C29H34O5/c1-17(2)7-6-8-18(3)9-11-21-24(31)12-10-19-13-25(34-28(19)21)22-14-20(30)15-26-23(22)16-27(33-26)29(4,5)32/h7,9-10,12-15,27,30-32H,6,8,11,16H2,1-5H3/b18-9+/t27-/m1/s1 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(2R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-4-yl]-1-benzofuran-6-ol 462.24 11798274 CHEMBL459623 BXGC0047355 n.a C28H34O8 CKDCFMPRWZIMFC-CYBMUJFWSA-N CC[C@H](C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C(C)C)O)c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3/t13-/m1/s1 498.23 BXGC0047356 n.a C21H22O9 HJBUYKZTEBZNSH-KKPFLKIHSA-N OC[C@@H]1O[C@H](Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2/t15-,17-,18-,19+,20-,21-/m0/s1 418.13 124708039 BXGC0047357 schisantherin C C28H34O9 BKGUPIVDQHHVMV-LSHKVNPSSA-N C/C=C(/C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)\C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26-,28-/m0/s1 514.22 6443826 CHEMBL253687 BXGC0047358 Polygonumoside A C27H24O13 BNHQQRPAHBTLKE-WVMNOISCSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)c4c(c3c3c2C[C@H](O3)c2ccc(cc2)O)c(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H24O13/c28-8-17-21(32)23(34)24(35)27(40-17)39-15-7-16-19(18-12(26(36)38-16)5-13(30)20(31)22(18)33)25-11(15)6-14(37-25)9-1-3-10(29)4-2-9/h1-5,7,14,17,21,23-24,27-35H,6,8H2/t14-,17+,21+,23-,24+,27+/m0/s1 (2S)-9,10,11-trihydroxy-2-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-[1]benzofuro[6,7-c]isochromen-7-one 556.12 76317497 CHEMBL3109432 BXGC0047359 n.a C14H18O2 GOFXAKIDQZQLHV-UHFFFAOYSA-M CCCCC=Cc1cccc(c1)CC(=O)[O-] InChI=1S/C14H18O2/c1-2-3-4-5-7-12-8-6-9-13(10-12)11-14(15)16/h5-10H,2-4,11H2,1H3,(H,15,16)/p-1 2-(3-hex-1-enylphenyl)acetate 217.12 BXGC0047360 Allolicoisoflavone A C20H18O6 WHPDMWPIFCRONU-UHFFFAOYSA-N CC(=CCc1cc(c(cc1O)O)c1coc2c(c1=O)c(O)cc(c2)O)C InChI=1S/C20H18O6/c1-10(2)3-4-11-5-13(16(23)8-15(11)22)14-9-26-18-7-12(21)6-17(24)19(18)20(14)25/h3,5-9,21-24H,4H2,1-2H3 3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one 354.11 5481228 CHEMBL1929044 BXGC0047361 n.a C17H32N2O5 UKOYQMONAWKXIF-IHRRRGAJSA-N CC(C[C@H](N(C(=O)[C@H](C(C)C)N=C([C@H](C(C)C)O)O)C)C(=O)O)C InChI=1S/C17H32N2O5/c1-9(2)8-12(17(23)24)19(7)16(22)13(10(3)4)18-15(21)14(20)11(5)6/h9-14,20H,8H2,1-7H3,(H,18,21)(H,23,24)/t12-,13-,14-/m0/s1 344.23 BXGC0047362 .beta.-Eudesmol C15H26O BOPIMTNSYWYZOC-YOYPFHDYSA-N C=C1CCC[C@@]2(C1C[C@H](CC2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13?,15-/m0/s1 2-[(2S,4aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol 222.2 6432456 BXGC0047363 schizandrol B C23H28O7 ZWRRJEICIPUPHZ-SFDCACGMSA-N COc1cc2C[C@@](C)(O)[C@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1 416.18 68781 CHEMBL1834755 BXGC0047364 Comosusol B C16H22O3 LXQUYFOONKATDQ-FPLPWBNLSA-N C=CC(c1cc(O)c(cc1O)/C=C\C(O)(C)C)(C)C InChI=1S/C16H22O3/c1-6-15(2,3)12-10-13(17)11(9-14(12)18)7-8-16(4,5)19/h6-10,17-19H,1H2,2-5H3/b8-7- 2-[(Z)-3-hydroxy-3-methylbut-1-enyl]-5-(2-methylbut-3-en-2-yl)benzene-1,4-diol 262.16 52952527 CHEMBL1773906 BXGC0047365 n.a C48H40O31 STSFZMMOPYVMFA-LAGOKMKYSA-N COc1c(O)cc2c(c1O)[C@H]1O[C@H](COC(=O)c3cc(O)c(c(c3Oc3cc4C(=O)O[C@H]5[C@H](O)[C@@H](COC(=O)c6c(c4c(c3O)O)c(O)c(c(c6)O)O)O[C@H]([C@@H]5O)OC(=O)c3cc(O)c(c(c3)O)O)O)O)[C@H]([C@@H]([C@@H]1OC2=O)O)O InChI=1S/C48H40O31/c1-71-39-19(53)5-12-25(34(39)62)40-42(78-46(12)69)36(64)30(58)21(75-40)8-73-45(68)14-6-18(52)28(56)35(63)38(14)74-20-7-13-24(33(61)29(20)57)23-11(4-17(51)27(55)32(23)60)44(67)72-9-22-31(59)41(77-47(13)70)37(65)48(76-22)79-43(66)10-2-15( 1112.16 BXGC0047366 Syneilesine C19H29NO7 GUCAZZVOPNEPFJ-VZXZMQOTSA-N CCC1C(=O)O[C@@H]2CCN(C)CC=C(C2=O)COC(=O)[C@]([C@@H]([C@@H]1O)C)(C)O InChI=1S/C19H29NO7/c1-5-13-15(21)11(2)19(3,25)18(24)26-10-12-6-8-20(4)9-7-14(16(12)22)27-17(13)23/h6,11,13-15,21,25H,5,7-10H2,1-4H3/b12-6-/t11-,13?,14-,15+,19-/m1/s1 (1R,5S,6R,7R,11Z)-4-ethyl-5,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione 383.19 6440164 BXGC0047367 flavanthrinin C15H12O3 CJYQJCATAOEZRC-UHFFFAOYSA-N COc1cc(O)cc2c1c1ccc(cc1cc2)O InChI=1S/C15H12O3/c1-18-14-8-12(17)7-10-3-2-9-6-11(16)4-5-13(9)15(10)14/h2-8,16-17H,1H3 4-methoxyphenanthrene-2,7-diol 240.08 14777892 CHEMBL447210 BXGC0047368 aurantio-obtusin C17H14O7 RNXZPKOEJUFJON-UHFFFAOYSA-N COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)c(c(c1)O)OC InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3 1,3,7-trihydroxy-2,8-dimethoxy-6-methylanthracene-9,10-dione 330.07 155011 CHEMBL461288 BXGC0047369 Pteroside X C21H30O9 IMYNNTKISSBDTC-ORRCJIOJSA-N OC[C@H]1O[C@@H](OCCc2c(CO)cc3c(c2C)C(=O)C([C@@H]3O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-9-11(4-5-29-20-17(26)16(25)15(24)13(8-23)30-20)10(7-22)6-12-14(9)19(28)21(2,3)18(12)27/h6,13,15-18,20,22-27H,4-5,7-8H2,1-3H3/t13-,15-,16+,17-,18-,20-/m1/s1 (3R)-3-hydroxy-5-(hydroxymethyl)-2,2,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one 426.19 92023872 BXGC0047370 Hovenic acid C30H48O5 BHOYLWIIJSSSSI-STNOFSRUSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-17(2)18-9-12-30(25(34)35)14-13-28(5)19(23(18)30)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19+,20+,21+,22+,23+,24-,26-,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,8R,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 488.35 70698002 BXGC0047371 n.a C19H26O5 RYXSCMSHMBXDLZ-PKDKSTQKSA-N CC(=O)OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1=O)[C@](C2)(C)COC(=O)C InChI=1S/C19H26O5/c1-12-6-5-7-15(10-23-13(2)20)18(22)8-17-16(12)9-19(17,4)11-24-14(3)21/h7,16-17H,1,5-6,8-11H2,2-4H3/b15-7-/t16-,17-,19+/m1/s1 334.18 BXGC0047372 Ptelatoside A C19H26O10 DZMYOBBWRZTUTA-BMVMOQKNSA-N C=Cc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O10/c1-2-9-3-5-10(6-4-9)28-19-17(25)15(23)14(22)12(29-19)8-27-18-16(24)13(21)11(20)7-26-18/h2-6,11-25H,1,7-8H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 (2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 414.15 185053 BXGC0047373 .beta.-Sinensal C15H22O PFSTYGCNVAVZBK-UHFFFAOYSA-N C=CC(=CCC=C(CCC=C(C=O)C)C)C InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3 2,6,10-trimethyldodeca-2,6,9,11-tetraenal 218.17 21064 BXGC0047374 Primulasaponin C54H88O23 DQUUSJCGJNQFPG-CBMAJASRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]( InChI=1S/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28( 1104.57 49787015 BXGC0047375 n.a C26H32O12 RTICCRVRDNDVDZ-PMWWRVCRSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1Oc1ccc(cc1OC)[C@H]1OC[C@H]2[C@@H]1[C@H](O)O[C@@H]2c1ccc(c(c1)OC)O)O)O InChI=1S/C26H32O12/c1-33-16-7-11(3-5-14(16)28)22-13-10-35-23(19(13)25(31)38-22)12-4-6-15(17(8-12)34-2)36-24-18(9-27)37-26(32)21(30)20(24)29/h3-8,13,18-32H,9-10H2,1-2H3/t13-,18+,19-,20+,21+,22+,23+,24+,25+,26+/m0/s1 536.19 BXGC0047376 n.a C20H30O3 RFHATUKAQMWSEN-IHIZMXTDSA-N O=C1C[C@@]2(C)[C@@H]3C[C@@H](O)[C@]4(C[C@]3(CC[C@@H]2C([C@@H]1O)(C)C)C=C4)C InChI=1S/C20H30O3/c1-17(2)13-5-6-20-8-7-18(3,11-20)15(22)9-14(20)19(13,4)10-12(21)16(17)23/h7-8,13-16,22-23H,5-6,9-11H2,1-4H3/t13-,14+,15-,16-,18-,19-,20+/m1/s1 318.22 BXGC0047377 n.a C20H25NO6 CTCKXBIRQMSUIU-JWGMXYDPSA-N C/C=C/1\CC(=C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5+/t16-,17-,20+/m1/s1 375.17 BXGC0047378 Neovibsanin I C25H36O5 DOUGJCUAIIVOOP-RWHSQANCSA-N CC(=CCC[C@@]1(C)C[C@@H](O)C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)C InChI=1S/C25H36O5/c1-16(2)8-7-10-25(6)14-21(27)19-15-30-22(13-18(5)26)24(19)20(25)9-11-29-23(28)12-17(3)4/h8-9,11-12,20-22,27H,7,10,13-15H2,1-6H3/b11-9+/t20-,21+,22-,25-/m0/s1 [(E)-2-[(3S,4R,5S,7R)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate 416.26 10788065 CHEMBL497442 BXGC0047379 Ergocalciferols C28H44O MECHNRXZTMCUDQ-JMEYVXLBSA-N O[C@H]1CCC(=C)/C(=C/C=C2CCC[C@]3(C2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12?,24-13+/t20-,22+,25-,26+,27?,28+/m0/s1 (1S,3E)-3-[2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 91884638 BXGC0047380 dihydroartemisinin C15H24O5 BJDCWCLMFKKGEE-ISOSDAIHSA-N O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1 284.16 3000518 CHEMBL307261 BXGC0047381 Polystachyne B C20H22O6 CYIQXXCGDFOHBI-UTNMIVEJSA-N O=C1OC[C@@]23[C@@H]1C[C@H]1O[C@H]1[C@H]3[C@@]13[C@@H]([C@@H](C2)O[C@@H]3O[C@H](C1)c1cocc1)C InChI=1S/C20H22O6/c1-9-13-5-19-8-23-17(21)11(19)4-12-15(24-12)16(19)20(9)6-14(26-18(20)25-13)10-2-3-22-7-10/h2-3,7,9,11-16,18H,4-6,8H2,1H3/t9-,11-,12-,13-,14-,15-,16-,18-,19-,20+/m1/s1 358.14 101022939 BXGC0047382 Tutin C15H18O6 CCAZWUJBLXKBAY-QSJQHWBNSA-N O=C1O[C@@H]2C([C@H]1C1(O)C3OC3C3(C1([C@@H]2O)C)CO3)C(=C)C InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6?,7-,8-,9-,10?,11?,13?,14?,15?/m1/s1 294.11 5322181 BXGC0047383 Nootkatol C15H24O GFNWRKNVTHDNPV-UXOAXIEHSA-N O[C@H]1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1 (2S,4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol 220.18 182645 CHEMBL2398793 BXGC0047384 Cimicifugic acid E C21H20O10 CAIGUMKGQLGFBR-PZTMCFHLSA-N COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(cc2)O)O)C(=O)O)ccc1O InChI=1S/C21H20O10/c1-30-16-10-12(4-8-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1 (2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid 432.11 10002902 CHEMBL1095920 BXGC0047385 n.a C33H54O11 CNAKQRUFJWYXIC-IGOOJXSOSA-N OC[C@@H]1O[C@H](O[C@@H]2C[C@H]3C(=O)C=C4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@@]4(O)CC[C@@H]2[C@]([C@@H](CCC(C)C)O)(O)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23-,24-,25+,26-,27+,28-,29-,30+, 626.37 BXGC0047386 3'-O-Methylbatatasin Iii C16H18O3 FDJURJXPMJANDW-UHFFFAOYSA-N COc1cccc(c1)CCc1cc(O)cc(c1)OC InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol 258.13 442711 CHEMBL477124 BXGC0047387 n.a C30H46O4 QMHCWDVPABYZMC-YCAMUBHUSA-N O=C[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22-,23-,26-,27+,28-,29-,30+/m1/s1 470.34 BXGC0047388 Cornusalterin K C30H50O2 FEAAYJYTVFABGY-UHNHVWPPSA-N CC(CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)[C@H](O)CC(=O)C2(C)C)C)C)C InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h13,19-23,26,32H,9-12,14-18H2,1-8H3/t20-,21-,22+,23-,26+,28-,29+,30+/m0/s1 (1R,8R,9S,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 442.38 50994389 CHEMBL1668104 BXGC0047389 n.a C15H17Br2ClO2 GTAXFXIOLOZIPX-XSHWOCSPSA-N BrC=C=C[C@@H]1/C=C/[C@H](Cl)CC2=CC[C@@H]([C@@H]([C@@H](O1)C)O2)Br InChI=1S/C15H17Br2ClO2/c1-10-15-14(17)7-6-13(20-15)9-11(18)4-5-12(19-10)3-2-8-16/h3-6,8,10-12,14-15H,7,9H2,1H3/b5-4+/t2-,10+,11+,12-,14+,15-/m1/s1 421.93 BXGC0047390 n.a C32H42O7 BDOVEZSKAKIKOT-CDESQBQOSA-N CO[C@H]1OC(=O)C(=C1)[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C=C(C)C)[C@@H]([C@@H]2[C@]1(C)C=CC(=O)C2(C)C)O InChI=1S/C32H42O7/c1-17(2)15-23(34)38-27-25(35)26-29(3,4)22(33)12-14-31(26,6)21-11-13-30(5)19(9-10-20(30)32(21,27)7)18-16-24(37-8)39-28(18)36/h10,12,14-16,19,21,24-27,35H,9,11,13H2,1-8H3/t19-,21+,24-,25+,26-,27+,30-,31+,32-/m0/s1 538.29 BXGC0047391 Selina-4(14),7(11)-dien-8-one C15H22O NKGSEACIYQINQJ-DZGCQCFKSA-N C=C1CCC[C@]2([C@H]1CC(=C(C)C)C(=O)C2)C InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h13H,3,5-9H2,1-2,4H3/t13-,15+/m0/s1 (4aS,8aR)-8a-methyl-5-methylidene-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one 218.17 13986100 BXGC0047392 cerasonine C20H19NO5 PQBLJPKMVSDAKV-UHFFFAOYSA-N COc1cc2CCn3c(c2cc1O)cc1c(c3=O)cc(c(c1)OC)OC InChI=1S/C20H19NO5/c1-24-17-7-11-4-5-21-15(13(11)9-16(17)22)6-12-8-18(25-2)19(26-3)10-14(12)20(21)23/h6-10,22H,4-5H2,1-3H3 2-hydroxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one 353.13 10807971 BXGC0047393 Glyasperin C C21H24O5 RCZMWVKBVFOCEE-ZDUSSCGKSA-N COc1c2C[C@@H](COc2cc(c1CC=C(C)C)O)c1ccc(cc1O)O InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3/t13-/m0/s1 4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol 356.16 480859 50172096 CHEMBL1630857 BXGC0047394 PIPERONAL C8H6O3 SATCULPHIDQDRE-DOMIDYPGSA-N O=[14CH]c1ccc2c(c1)OCO2 InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2/i4+2 1,3-benzodioxole-5-carbaldehyde 150.03 10820744 BXGC0047395 18-Nonadecene-4-yneoic acid C19H32O2 HRALRUDVSKRSQK-UHFFFAOYSA-N C=CCCCCCCCCCCCCC#CCCC(=O)O InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2H,1,3-14,17-18H2,(H,20,21) nonadec-18-en-4-ynoic acid 292.24 44203446 BXGC0047396 bromoacetone C3H5BrO VQFAIAKCILWQPZ-UHFFFAOYSA-N CC(=O)CBr InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3 1-bromopropan-2-one 135.95 11715 50318513 CHEMBL1085947 BXGC0047397 lespenefril C27H30O14 PUPKKEQDLNREIM-SLVXTXDOSA-N Oc1ccc(cc1)c1oc2cc(O[C@H]3O[C@H](C)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one 578.16 21159160 BXGC0047398 Kaneric acid C30H48O4 IONFWKSMWBHQIK-IIJUFBHKSA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-27(5)19(24(30)18(17)2)8-9-21-28(27,6)12-11-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21+,22+,23-,24-,27-,28-,29+,30+/m1/s1 (1S,2R,4aS,6aS,6aS,6bR,10S,12R,12aR,14bR)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 472.36 183863 BXGC0047399 7-Hydroxy-5,4'-dimethoxyflavan C17H18O4 PVKZZNPKFFWKRA-HNNXBMFYSA-N COc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2OC)O InChI=1S/C17H18O4/c1-19-13-5-3-11(4-6-13)15-8-7-14-16(20-2)9-12(18)10-17(14)21-15/h3-6,9-10,15,18H,7-8H2,1-2H3/t15-/m0/s1 (2S)-5-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 286.12 44257196 BXGC0047400 n.a C34H46O19 MWLKXILGJPSPKZ-QSALUQRMSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]([C@H]2C=C)C/C=C(/[C@@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C=O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7+/t15-,16- 758.26 BXGC0047401 Peyonine C16H19NO5 DDYNENGLSGKEPO-UHFFFAOYSA-N COc1cc(CCn2cccc2C(=O)O)cc(c1OC)OC InChI=1S/C16H19NO5/c1-20-13-9-11(10-14(21-2)15(13)22-3)6-8-17-7-4-5-12(17)16(18)19/h4-5,7,9-10H,6,8H2,1-3H3,(H,18,19) 1-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrrole-2-carboxylic acid 305.13 602258 CHEMBL455359 BXGC0047402 Acridine C13H9N DZBUGLKDJFMEHC-UHFFFAOYSA-N c1ccc2c(c1)nc1c(c2)cccc1 InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H acridine 179.07 9215 CHEMBL39677 BXGC0047403 Bruceajavanin B C33H48O6 OTQGYKHVZJRPCB-HNNHISDKSA-N CO[C@H]1O[C@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@@H]1OC1(C)C InChI=1S/C33H48O6/c1-18(34)37-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(38-28(19)36-9)27-30(4,5)39-27/h11,13,15,19-21,23-24,26-28H,10,12,14,16-17H2,1-9H3/t19-,20-,21+,23+,24-,26+,27-,28-,31-,32+,33-/m0/s1 [(5R,7R,8R,9R,10R,13S,17S)-17-[(2S,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 540.35 10414931 BXGC0047404 Androstenedone C19H24O2 LUJVUUWNAPIQQI-QAGGRKNESA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 (8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione 284.18 13472 DB07373 ANB 91718 CHEMBL1078534 BXGC0047405 Gamolenic Acid C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid 278.22 5280933 50269532 CHEMBL464982 BXGC0047406 Menthoglycol C10H20O2 LMXFTMYMHGYJEI-IWSPIJDZSA-N C[C@@H]1CC[C@H]([C@@H](C1)O)C(O)(C)C InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1 (1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol 172.15 19100 BXGC0047407 n.a C20H30O4 BAXVJERFBZODKZ-UHFFFAOYSA-N C=C1C2CCC3C(C1=O)(C2O)C(O)CC1C3(C)CCC(C1(C)C)O InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3 334.21 BXGC0047408 L-ATP C10H16N5O13P3 ZKHQWZAMYRWXGA-DEGSGYPDSA-N O[C@H]1[C@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@@H]([C@H]1O)n1cnc2c1ncnc2N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m0/s1 [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate 507 14308007 BXGC0047409 o-Hydroxyphenylpyruvic acid C9H8O4 NTBSWACRSMKRRB-UHFFFAOYSA-N OC(=O)C(=O)Cc1ccccc1O InChI=1S/C9H8O4/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) 3-(2-hydroxyphenyl)-2-oxopropanoic acid 180.04 5318322 BXGC0047410 Quercetin 4'-O-glucoside C21H20O12 OIUBYZLTFSLSBY-HMGRVEAOSA-M OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc([O-])cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/t13-,15-,17+,19-,21-/m1/s1 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-3-olate 463.09 54758556 BXGC0047411 n.a C19H26O7 SQOKVNIMYVYARG-QYXMJMQISA-N O=C(C(C)C)O[C@H]1C[C@](C)(O)[C@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@](OO2)(C=C3)C InChI=1S/C19H26O7/c1-9(2)15(20)23-11-8-18(5,22)19-7-6-17(4,25-26-19)14(19)13-12(11)10(3)16(21)24-13/h6-7,9-14,22H,8H2,1-5H3/t10-,11-,12+,13-,14-,17+,18-,19-/m0/s1 366.17 BXGC0047412 Helioxanthin C20H12O6 JUBRYHUFFFYTGR-UHFFFAOYSA-N O=C1OCc2c1cc1ccc3c(c1c2c1ccc2c(c1)OCO2)OCO3 InChI=1S/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2 10-(1,3-benzodioxol-5-yl)-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one 348.06 177023 CHEMBL436474 BXGC0047413 n.a C32H52O9 GZMNAJUVLAIUAJ-ROZLUKNESA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)[C@@H]([C@H](C3)O)O)C InChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32+/m 580.36 BXGC0047414 3-eicosene C20H40 AKTLQTMAOYZJGI-FNORWQNLSA-N CCCCCCCCCCCCCCCC/C=C/CC InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-20H2,1-2H3/b7-5+ (E)-icos-3-ene 280.31 5365051 BXGC0047415 neodifengpin C20H20O5 JCYOWNRHTAWRSF-GOKBKIRCSA-N OC/C=C/c1cc(OC)c(c(c1)OC)OC(=O)/C=C/c1ccccc1 InChI=1S/C20H20O5/c1-23-17-13-16(9-6-12-21)14-18(24-2)20(17)25-19(22)11-10-15-7-4-3-5-8-15/h3-11,13-14,21H,12H2,1-2H3/b9-6+,11-10+ [4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate 340.13 46834834 CHEMBL1094459 BXGC0047416 Benzoylhypacoitine C31H43NO9 MDFCJNFOINXVSU-CULIVVSNSA-N COC[C@]12CC[C@@H]([C@@]34C2[C@@H](OC)[C@@H](C3N(C1)C)[C@@]1([C@@H]2[C@H]4CC(C2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)O)OC InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20+,21+,22?,23?,24+,25?,26+,28+,29?,30+,31-/m1/s1 573.29 71571448 BXGC0047417 monoacetin C5H10O4 KMZHZAAOEWVPSE-UHFFFAOYSA-N CC(=O)OCC(CO)O InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3 2,3-dihydroxypropyl acetate 134.06 33510 BXGC0047418 2-(2-phenylethyl)chromone C17H14O2 VNZNWFQJBFLELF-UHFFFAOYSA-N O=c1cc(CCc2ccccc2)oc2c1cccc2 InChI=1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2 2-(2-phenylethyl)chromen-4-one 250.1 441964 CHEMBL481060 BXGC0047419 n.a C21H18O13 DUBCCGAQYVUYEU-RMWAXNGCSA-O OC(=O)[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)[OH2+])c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/p+1/t14-,15-,16-,19-,21+/m0/s1 479.08 BXGC0047420 cnicin C20H26O7 ZTDFZLVUIVPZDU-NXZIYWCUSA-N OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C(=C)[C@@H](CO)O InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16+,17-,18-/m1/s1 [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3S)-3,4-dihydroxy-2-methylidenebutanoate 378.17 52948006 BXGC0047421 camphor C10H16O DSSYKIVIOFKYAU-MHPPCMCBSA-N O=C1CC2C([C@@]1(C)CC2)(C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m0/s1 (4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one 152.12 9543187 BXGC0047422 Oroxin B C27H30O15 KJTHXAJVDBQRKJ-UCAJDIHJSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C27H30O15/c28-8-15-19(32)21(34)23(36)27(40-15)42-25-16(9-29)41-26(24(37)22(25)35)39-14-7-13-17(20(33)18(14)31)11(30)6-12(38-13)10-4-2-1-3-5-10/h1-7,15-16,19,21-29,31-37H,8-9H2/t15-,16-,19-,21+,22-,23-,24-,25-,26-,27+/m1/s1 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-phenylchromen-4-one 594.16 5320314 BXGC0047423 n.a C16H17NO3 ONBWJWYUHXVEJS-XLQUKYQWSA-N O[C@H]1C=CC2[C@@]34[C@H]1Oc1c4c(CC2NCC3)ccc1O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9?,10?,12-,15-,16-/m0/s1 (7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 271.12 16219716 BXGC0047424 Methyl lineoleate C19H34O2 WTTJVINHCBCLGX-LFOHPMNASA-N CCCCC/C=C/C/C=C\CCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10- methyl (9Z,12E)-octadeca-9,12-dienoate 294.26 6149093 BXGC0047425 (-)-Carinol C20H26O7 INPPVVSEQRZCLJ-MGPUTAFESA-N COc1cc(ccc1O)C[C@H]([C@@](Cc1ccc(c(c1)OC)O)(CO)O)CO InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3/t15-,20+/m0/s1 (2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol 378.17 405099 CHEMBL1760592 BXGC0047426 HOMOARBUTIN C13H18O7 SUSHDSMGFVANCQ-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O7/c1-6-4-7(2-3-8(6)15)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-3-methylphenoxy)oxane-3,4,5-triol 286.11 5318079 BXGC0047427 Maglifloenone C22H26O6 JXWKCIXVIBYKKR-IRJBIMHASA-N COC1=C[C@@]23C[C@@H](OC2=CC1=O)C[C@@H]([C@H]3C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C22H26O6/c1-12-15(13-6-17(24-2)21(27-5)18(7-13)25-3)8-14-10-22(12)11-19(26-4)16(23)9-20(22)28-14/h6-7,9,11-12,14-15H,8,10H2,1-5H3/t12-,14+,15+,22-/m1/s1 386.17 21723002 BXGC0047428 1-O,2-O,6-O-Trigalloyl-alpha-D-glucopyranose C27H24O18 LLENXGNWVNSBQG-WPNCQGPHSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27-/m1/s1 [(2R,3S,4S,5R,6R)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.1 11969002 BXGC0047429 Neonepetalactone C10H14O2 BDXDSAWGUGHUQP-HTQZYQBOSA-N C[C@@H]1COC(=O)C2=C(CC[C@H]12)C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h7-8H,3-5H2,1-2H3/t7-,8-/m1/s1 (4S,4aR)-4,7-dimethyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one 166.1 11073784 BXGC0047430 Inosine C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one 268.08 135398641 DB04335 NOS 22104 CHEMBL1556 BXGC0047431 (+)-Yangambin C24H30O8 HRLFUIXSXUASEX-RZTYQLBFSA-N COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1 (3S,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 446.19 443028 50443539 CHEMBL454592 BXGC0047432 rel-(1r,2s,3r,4r,6s)p-menthane-1,2,3,6-tetrol C10H20O4 YFASMKQYOXGOCQ-MQIGXGKASA-N CC([C@H]1C[C@H](O)[C@@]([C@H]([C@@H]1O)O)(C)O)C InChI=1S/C10H20O4/c1-5(2)6-4-7(11)10(3,14)9(13)8(6)12/h5-9,11-14H,4H2,1-3H3/t6-,7+,8-,9+,10-/m1/s1 (1S,2R,3S,4R,5R)-2-methyl-5-propan-2-ylcyclohexane-1,2,3,4-tetrol 204.14 11542987 BXGC0047433 eriocitrin C27H32O15 OMQADRGFMLGFJF-GDRLQRQZSA-N O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(c(c2)O)O)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 596.17 13872461 BXGC0047434 n.a C37H52O4 XBUHCLCBBZQYKL-SZSCYMNZSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@@H]1[C@H](OC3=O)C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C37H52O4/c1-22-13-18-37-20-19-36(7)30(29(37)23(22)2)25(40-32(37)39)21-27-34(5)16-15-28(41-31(38)24-11-9-8-10-12-24)33(3,4)26(34)14-17-35(27,36)6/h8-12,22-23,25-30H,13-21H2,1-7H3/t22-,23+,25-,26+,27-,28+,29+,30+,34+,35-,36-,37+/m1/s1 560.39 BXGC0047435 n.a C39H60O12 WUDBXVQNMOTFEE-AVRXNIIBSA-N CO[C@@H]1/C=C/C=C(\C)/C[C@H](C)[C@H](O)[C@@H](/C=C(/C=C(/C(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@]1(O)C[C@H](OC(=O)/C=C/C(=O)O)[C@H]([C@H](O1)C(C)C)C)C)O)C)\OC)\C)C InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-1 720.41 BXGC0047436 marumoside B C20H29NO11 FFFJTYFSJLXDJC-XWZVJHGDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2O)C)Oc2ccc(cc2)CC(=N)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H29NO11/c1-8-13(24)18(32-19-16(27)15(26)14(25)11(7-22)31-19)17(28)20(29-8)30-10-4-2-9(3-5-10)6-12(21)23/h2-5,8,11,13-20,22,24-28H,6-7H2,1H3,(H2,21,23)/t8-,11+,13-,14+,15-,16+,17+,18+,19-,20-/m0/s1 2-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide 459.17 101794624 BXGC0047437 1,4-diethylbenzene C10H14 DSNHSQKRULAAEI-UHFFFAOYSA-N CCc1ccc(cc1)CC InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3 1,4-diethylbenzene 134.11 7734 CHEMBL3187283 BXGC0047438 Bornylene C10H16 KUKRLSJNTMLPPK-WCBMZHEXSA-N CC1(C)[C@@H]2CC[C@@]1(C)C=C2 InChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4,6,8H,5,7H2,1-3H3/t8-,10+/m0/s1 (1R,4S)-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene 136.13 11062489 BXGC0047439 14-(S)-2-Hydroxyl-3,9,10-Trimethoxytetrahyrdooxyprotoberberine C20H23NO4 KDFKJOFJHSVROC-INIZCTEOSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 (13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol 341.16 440229 H68 50429057 CHEMBL2334891 BXGC0047440 Carthamidin C15H12O6 NPLTVGMLNDMOQE-UHFFFAOYSA-N Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(c(c2O)O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 288.06 9879022 BXGC0047441 n.a C33H60O7 XMCIULDTDFJACK-DNNMVSESSA-N CCC[C@@H](/C=C(/[C@H]([C@H](/C=C/CC[C@@H]([C@H]([C@H]([C@H]([C@H]([C@H]([C@@H]1O[C@H](CC[C@H]1C)[C@H](C(=O)O)C)C)O)C)O)C)O)C)O)\C)C InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+ 568.43 BXGC0047442 Chiisanoside C48H74O19 JVLBOZIUMGNKQW-JBPVHNHLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@H]([C@]5([C@H]3[C@@H](C4)OC(=O)C[C@H]5O)C)C(=C)C)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H74O19/c1-19(2)22-9-12-48(14-13-45(6)24(30(22)48)15-25-40-46(45,7)11-10-23(20(3)4)47(40,8)28(50)16-29(51)63-25)44(60)67-43-37(58)34(55)32(53)27(65-43)18-61-41-38(59)35(56)39(26(17-49)64-41)66-42-36(57)33(54)31(52)21(5)62-42/h21-28,30-43,49-50, 954.48 21626427 CHEMBL507957 BXGC0047443 Zygadenilic acid delta-lactone-16-angelate C32H47NO8 IYZYKWQSJTULSG-XQFSUWDESA-N C/C=C(\C(=O)O[C@H]1C(O)C2(O)C(C3C1C(C)(O)C1N(C3)C[C@H](CC1)C)CC13C2CC[C@H]2[C@]3(C)CC[C@]2(C(=O)O1)O)/C InChI=1S/C32H47NO8/c1-6-17(3)26(35)40-24-23-18(15-33-14-16(2)7-10-22(33)29(23,5)37)19-13-31-21(32(19,39)25(24)34)9-8-20-28(31,4)11-12-30(20,38)27(36)41-31/h6,16,18-25,34,37-39H,7-15H2,1-5H3/b17-6-/t16-,18?,19?,20-,21?,22?,23?,24+,25?,28-,29?,30-,31?,32?/m 573.33 24893161 BXGC0047444 n.a C22H30O5 FAGOJCSZVVRBFD-KAKDVIIHSA-N CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]2[C@H]2[C@@H]1[C@H]1CCC(=O)C=C1CC2)OC(=O)C InChI=1S/C22H30O5/c1-12(23)26-19-11-22(3)18(8-9-20(22)27-13(2)24)17-6-4-14-10-15(25)5-7-16(14)21(17)19/h10,16-21H,4-9,11H2,1-3H3/t16-,17-,18+,19+,20-,21-,22-/m0/s1 374.21 BXGC0047445 Cnidioside B methyl ester C19H24O10 AARIHENRSOEJOC-DGQOTAAJSA-N OC[C@H]1O[C@@H](Oc2c(CCC(=O)OC)cc3c(c2OC)occ3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H24O10/c1-25-12(21)4-3-9-7-10-5-6-27-16(10)18(26-2)17(9)29-19-15(24)14(23)13(22)11(8-20)28-19/h5-7,11,13-15,19-20,22-24H,3-4,8H2,1-2H3/t11-,13-,14+,15-,19+/m1/s1 methyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate 412.14 45359747 BXGC0047446 n.a C17H17NO4 DPHMUUPBVSFDQB-UAGQMJEPSA-N OC(=N[C@@H]1O[C@@H]2[C@](C1)(O)C=CC(=O)C2)C=Cc1ccccc1 InChI=1S/C17H17NO4/c19-13-8-9-17(21)11-16(22-14(17)10-13)18-15(20)7-6-12-4-2-1-3-5-12/h1-9,14,16,21H,10-11H2,(H,18,20)/t14-,16+,17-/m0/s1 299.12 BXGC0047447 Methyl 10,11-tetradecadienoate C15H26O2 WUTSRWOBMGPOSQ-UHFFFAOYSA-N CCC=C=CCCCCCCCCC(=O)OC InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h4,6H,3,7-14H2,1-2H3 methyl tetradeca-10,11-dienoate 238.19 91694384 BXGC0047448 n.a C27H30O4 TWPBAUQJGYNNLT-OCISZPANSA-N Oc1ccc(cc1)C[C@H](c1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(cc1)O)C InChI=1S/C27H30O4/c1-16(14-19-4-9-22(28)10-5-19)24-15-21(8-13-25(24)30)27-18(3)17(2)26(31-27)20-6-11-23(29)12-7-20/h4-13,15-18,26-30H,14H2,1-3H3/t16-,17+,18-,26+,27-/m1/s1 418.21 BXGC0047449 Ester of phospholipid C29H61NO10P2 GUBMPMUEZUKTNI-UHFFFAOYSA-N CCCCCCCCCCP(=O)(OC(COP(=O)(OCC[N+](C)(C)C)[O-])COCCCCCCCCCC(=O)OC)O InChI=1S/C29H61NO10P2/c1-6-7-8-9-10-14-17-20-25-41(32,33)40-28(27-39-42(34,35)38-24-22-30(2,3)4)26-37-23-19-16-13-11-12-15-18-21-29(31)36-5/h28H,6-27H2,1-5H3,(H-,32,33,34,35) [2-[decyl(hydroxy)phosphoryl]oxy-3-(10-methoxy-10-oxodecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate 645.38 44319037 50075320 CHEMBL85557 BXGC0047450 Pterosin X C15H20O4 XHCCHLDFCJSAGA-CYBMUJFWSA-N OCCc1c(CO)cc2c(c1C)C(=O)C([C@@H]2O)(C)C InChI=1S/C15H20O4/c1-8-10(4-5-16)9(7-17)6-11-12(8)14(19)15(2,3)13(11)18/h6,13,16-18H,4-5,7H2,1-3H3/t13-/m1/s1 (3R)-3-hydroxy-6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,2,7-trimethyl-3H-inden-1-one 264.14 46848405 BXGC0047451 (1S,5S,7R,8S,10R)-14-Acetoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide C17H22O5 UGZPAZLOJSSVQY-WLZFUECHSA-N CC(=O)OC[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]2([C@H]1CCC2=O)C InChI=1S/C17H22O5/c1-9-12-7-17(3)13(4-5-15(17)19)11(8-21-10(2)18)6-14(12)22-16(9)20/h11-14H,1,4-8H2,2-3H3/t11-,12+,13-,14-,17-/m0/s1 [(3aS,5R,5aS,8aS,9aR)-8a-methyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-5-yl]methyl acetate 306.15 54671715 CHEMBL1911130 BXGC0047452 Gmelofuran C15H18O3 ITOFWMRNIIFZKF-IVZWLZJFSA-N CC([C@H]1CC(=O)c2c3[C@@H]1C[C@H](C)C(=O)c3oc2)C InChI=1S/C15H18O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10H,4-5H2,1-3H3/t8-,9+,10+/m0/s1 246.13 156117 BXGC0047453 n.a C21H30O5 TXIMOSYXHVUECK-MSUUIHNZSA-N CCC(/C(=C/1\C(=O)C(CC=C(C)C)C(=O)C(C1=O)(O)CC=C(C)C)/O)C InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14-15,22,26H,7,9,11H2,1-6H3/b17-16- (4Z)-2-hydroxy-4-(1-hydroxy-2-methylbutylidene)-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione 362.21 BXGC0047454 n.a C49H76O23 OUXMFGJJYLHMKI-SBPFCYASSA-N OC[C@H]1O[C@@H](OC[C@@H](CCC2=C(C)C3C(O2)CC2[C@]3(C)C(=O)CC3C2CC(=O)[C@@H]2[C@]3(C)CC[C@@H](C2)O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O23/c1-18(14-64-45-41(62)37(58)36(57)30(13-50)70-45)5-6-28-19(2)33-29(69-28)11-23-21-10-25(51)24-9-20(7-8-48(24,3)22(21)12-32(54)49(23,33)4)68-47-42(63)38(59)43(72-46-40(61)35(56)27(53)16-66-46)31(71-47)17-67-44-39(60)34(55)26(52)15-65-44/h 1032.48 23304295 BXGC0047455 5,7-Dimethoxy-8-(3-Methyl-2-Oxobutyl)-Coumarin C16H18O5 ISXFUPHLGNGMIC-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC(=O)C(C)C)oc(=O)cc2 InChI=1S/C16H18O5/c1-9(2)12(17)7-11-14(20-4)8-13(19-3)10-5-6-15(18)21-16(10)11/h5-6,8-9H,7H2,1-4H3 5,7-dimethoxy-8-(3-methyl-2-oxobutyl)chromen-2-one 290.12 5316871 CHEMBL3426662 BXGC0047456 Belladonnine C34H42N2O4 GERIGMSHTUAXSI-KZYONXTKSA-N CN1C2CCC1CC(C2)OC(=O)[C@H]1CC[C@](c2c1cccc2)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1 InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1 bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate 542.31 442995 BXGC0047457 Saikosaponin-B2 C42H68O13 WRYJYFCCMSVEPQ-ORAXXRKOSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane 780.47 21637642 CHEMBL3792981 BXGC0047458 n.a C27H40O2 YEQBGJNMHDZXRG-GMWGVTDPSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@@H]1CC2)(C)CCC=C3)C InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18-,20+,21+,22+,23-,24-,25-,26-,27+/m0/s1 396.3 BXGC0047459 n.a C20H34O4 FSMKXRWRQYROAW-WUBMLMNLSA-N C/C=C(/[C@H]1O[C@]2([C@H]([C@@H]1O)[C@@]1(C)[C@H](O)CCC([C@@H]1[C@@H](C2)O)(C)C)C)\C InChI=1S/C20H34O4/c1-7-11(2)15-14(23)17-19(5,24-15)10-12(21)16-18(3,4)9-8-13(22)20(16,17)6/h7,12-17,21-23H,8-10H2,1-6H3/b11-7+/t12-,13-,14-,15-,16+,17+,19-,20+/m1/s1 338.25 BXGC0047460 formosadimer B C46H68O4 IVENDBLQCBPCGR-RQBKSZSXSA-N CCCCOCCO[C@H]1c2cc(C(C)C)c(cc2[C@@]2([C@@H]([C@H]1Oc1cc3c(cc1C(C)C)C=C[C@@H]1[C@]3(C)CCCC1(C)C)C(C)(C)CCC2)C)O InChI=1S/C46H68O4/c1-12-13-22-48-23-24-49-40-34-26-32(29(2)3)37(47)27-36(34)46(11)21-15-19-44(8,9)42(46)41(40)50-38-28-35-31(25-33(38)30(4)5)16-17-39-43(6,7)18-14-20-45(35,39)10/h16-17,25-30,39-42,47H,12-15,18-24H2,1-11H3/t39-,40-,41-,42-,45+,46+/m0/s1 (4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 684.51 11498485 BXGC0047461 (2E,4E,8Z,10E/Z)-N-Isobutyl-2,4,8,10-Dodecatetraenamide C16H25NO VLGRWXYRKYWRPX-NWUZEOGLSA-N CC=C/C=C\CC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4?,7-6-,11-10+,13-12+ (2E,4E,8Z)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide 247.19 70693621 50379799 CHEMBL2011545 BXGC0047462 n.a C30H52O3 PYXFVCFISTUSOO-XPRAATSESA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22+,23+,24+,25-,27+,28+,29+,30-/m0/s1 460.39 BXGC0047463 OLEANOLIC ACID C30H48O3 MIJYXULNPSFWEK-UHFFFAOYSA-N OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33) 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.36 619166 BXGC0047464 n.a C20H24O6 NIQKJNWQAXDCEX-PSMQNFTCSA-N O=C1O[C@@H]2C=C1CC[C@@H](C(=C)C)[C@@H]1O[C@](C(=O)[C@@H]2C(=C)C)(O)[C@H](C1=O)C InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(25-19(12)23)15(10(3)4)18(22)20(24)11(5)16(21)17(13)26-20/h8,11,13-15,17,24H,1,3,6-7H2,2,4-5H3/t11-,13-,14+,15+,17-,20+/m0/s1 360.16 11588543 BXGC0047465 n.a C20H30O4 FTQNGEYQJGYGFY-IPLXSBJHSA-N O=CC1=C[C@H](OO[C@H](C1)O)[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3/t15-,16-,17+,18+,20-/m0/s1 (3R,7S)-7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde 334.21 97046419 BXGC0047466 n.a C37H60N4O8 DOTFUBBQWCBCSH-YNWRPFPTSA-N C#CCCC[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]1C)O)C(C)C)C)C(C)C)[C@H](CC)C InChI=1S/C37H60N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h1,21-31H,14-20H2,2-12H3,(H,38,42)/t24-,25-,26+,27-,28-,29+,30-,31-/m0/s1 688.44 BXGC0047467 Gibberellin 44 C20H26O5 KSBJAONOPKRVRR-LTBFQOKQSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCCC2(C)C(=O)OC3 InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17?,18+,19-,20-/m0/s1 346.18 46173798 BXGC0047468 3beta-Isodihydrocadambine C27H34N2O10 FCECVXQMCZMWDG-QLIJHQAKSA-N OC[C@H]1[C@H]2[C@@H](OC=C([C@H]2C[C@H]2N1CCc1c2[nH]c2c1cccc2)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-31)38-27)20-14(15)8-17-21-13(6-7-29(17)18(20)9-30)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17-,18+,19-,20+,22-,23+,24-,26+,27+/m1/s1 546.22 188431 BXGC0047469 n.a C20H28O6 YOQIGAVHLYFIAF-WNJVOODRSA-N C/C=C(/C(=O)O[C@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O)\C InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6+/t12-,13+,14-,16-,19+,20+/m0/s1 364.19 BXGC0047470 Javanicoside E C36H50O18 RNORYGZHCHYTFY-PXHAWNDJSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(C(OC(=O)C)(C)C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H50O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h10,13-14,16,18-19,22-29,31,37,41-45H,8-9,11-12H2,1-7H3/t13?,14- 770.3 11274270 CHEMBL508819 BXGC0047471 (e)-2-(4,5-dihydroxy-2-{3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}phenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-(4-acetamidobutyl)acrylamide C33H39N3O8 WZTWRBBZCZLFSH-WPWMEQJKSA-N COc1cc(ccc1O)/C=C(\c1cc(O)c(cc1CCC(=NCCc1ccc(cc1)O)O)O)/C(=NCCCCN=C(O)C)O InChI=1S/C33H39N3O8/c1-21(37)34-14-3-4-15-36-33(43)27(17-23-7-11-28(39)31(18-23)44-2)26-20-30(41)29(40)19-24(26)8-12-32(42)35-16-13-22-5-9-25(38)10-6-22/h5-7,9-11,17-20,38-41H,3-4,8,12-16H2,1-2H3,(H,34,37)(H,35,42)(H,36,43)/b27-17+ (E)-N-(4-acetamidobutyl)-2-[4,5-dihydroxy-2-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide 605.27 71524309 CHEMBL2337118 BXGC0047472 Oleanolic Acid 3-O-{O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-O-Beta-D-Glucopyranosyl-(1->4)-Alpha-L-Arabinopyranoside} C59H96O26 OIIUKDNESXXGGA-JNYGYAQVSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2 InChI=1S/C59H96O26/c1-24-34(63)46(84-50-43(72)40(69)45(29(22-62)80-50)83-49-42(71)39(68)36(65)28(21-61)79-49)44(73)51(77-24)85-47-37(66)30(81-48-41(70)38(67)35(64)27(20-60)78-48)23-76-52(47)82-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5- 1220.62 10820194 CHEMBL524336 BXGC0047473 Grandiflorone C19H22O4 KUWGTESSHWPSOB-UHFFFAOYSA-N O=C(C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)CCc1ccccc1 InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione 314.15 3014646 CHEMBL3810189 BXGC0047474 Laricitrin 3-glucoside C22H22O13 ODXINVOINFDDDD-CLXWZIMCSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O13/c1-32-12-3-7(2-10(26)15(12)27)20-21(17(29)14-9(25)4-8(24)5-11(14)33-20)35-22-19(31)18(30)16(28)13(6-23)34-22/h2-5,13,16,18-19,22-28,30-31H,6H2,1H3/t13-,16-,18+,19-,22+/m1/s1 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 494.11 101682256 BXGC0047475 15alpha-Hydroxysoladulcidine C27H45NO3 FBBNBCYJERUAGT-HOJQIBCSSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23-,24-,25+,26-,27-/m1/s1 431.34 102093830 BXGC0047476 Gypenoside LXXI C41H70O12 GYEKCJGRICQYHS-QPWRENAHSA-N OC(C(=C)C)CCC(C1CCC2(C1CCC1C2(C)CCC2C1(C)CCC(C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C41H70O12/c1-21(2)24(42)12-18-41(8,53-36-34(49)32(47)31(46)26(52-36)20-51-35-33(48)30(45)25(43)19-50-35)23-11-16-39(6)22(23)9-10-28-38(5)15-14-29(44)37(3,4)27(38)13-17-40(28,39)7/h22-36,42-49H,1,9-20H2,2-8H3/t22?,23?,24?,25-,26-,27?,28?,29?,30+,3 (2S,3R,4S,5S,6R)-2-[5-hydroxy-2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-6-en-2-yl]oxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 754.49 11968547 BXGC0047477 MADLONGISIDE B C41H64O15 RRAYNNCQLLWTEX-WAHOYXJUSA-N OC[C@H]1O[C@@H](O[C@H]2C(=O)C[C@]3([C@H]([C@]2(C)CO)[C@H](O)C[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O15/c1-36(2)9-11-41(35(52)56-33-29(50)26(47)23(46)17-53-33)12-10-39(5)19(20(41)13-36)7-8-25-37(3)14-22(45)32(38(4,18-43)31(37)21(44)15-40(25,39)6)55-34-30(51)28(49)27(48)24(16-42)54-34/h7,20-21,23-34,42-44,46-51H,8-18H2,1-6H3/t20-,21+,23-,2 [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahyd 796.42 21628394 CHEMBL504216 BXGC0047478 n.a C20H26N2O2 LZRWEXWVUMAXMC-WCRRMUEPSA-N OC[C@@]12CC[C@H]3C[C@@H]1[C@@H](C[C@]12Nc2c(C1=O)cccc2)NC3(C)C InChI=1S/C20H26N2O2/c1-18(2)12-7-8-19(11-23)14(9-12)16(21-18)10-20(19)17(24)13-5-3-4-6-15(13)22-20/h3-6,12,14,16,21-23H,7-11H2,1-2H3/t12-,14+,16+,19-,20-/m0/s1 326.2 BXGC0047479 mayurone C14H20O MPIBOQKDJNGGSK-LERXQTSPSA-N O=C1C=C[C@@]2([C@]3([C@@H]1C3)C(C)(C)CCC2)C InChI=1S/C14H20O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h5,8,10H,4,6-7,9H2,1-3H3/t10-,13-,14-/m1/s1 (1aS,4aR,8aR)-4a,8,8-trimethyl-1a,5,6,7-tetrahydro-1H-cyclopropa[j]naphthalen-2-one 204.15 11481130 BXGC0047480 n.a C20H34O2 IBUYKFNCAOWMBA-AXEWPEQZSA-N C=C/C(=C/[C@@H]([C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)O)/C InChI=1S/C20H34O2/c1-7-14(2)13-15(21)17-19(5)11-8-10-18(3,4)16(19)9-12-20(17,6)22/h7,13,15-17,21-22H,1,8-12H2,2-6H3/b14-13+/t15-,16-,17+,19-,20+/m0/s1 306.26 BXGC0047481 Neobonaspectin B C34H44O9 BNSPYHAAXNQEMW-VAWYXSNFSA-N C/C=C/c1cc(OC)c(c(c1)OC)OC(Cc1cc(OC)c(c(c1)OC)OC(Cc1cc(OC)c(c(c1)OC)OC)C)C InChI=1S/C34H44O9/c1-11-12-23-15-28(37-6)33(29(16-23)38-7)42-22(3)14-25-19-30(39-8)34(31(20-25)40-9)43-21(2)13-24-17-26(35-4)32(41-10)27(18-24)36-5/h11-12,15-22H,13-14H2,1-10H3/b12-11+ 2-[1-[3,5-dimethoxy-4-[1-(3,4,5-trimethoxyphenyl)propan-2-yloxy]phenyl]propan-2-yloxy]-1,3-dimethoxy-5-[(E)-prop-1-enyl]benzene 596.3 10461145 BXGC0047482 dracorhodin C17H14O3 UCZJPQIEFFTIEV-UHFFFAOYSA-N COc1c2ccc(oc2cc(=O)c1C)c1ccccc1 InChI=1S/C17H14O3/c1-11-14(18)10-16-13(17(11)19-2)8-9-15(20-16)12-6-4-3-5-7-12/h3-10H,1-2H3 5-methoxy-6-methyl-2-phenylchromen-7-one 266.09 69509 CHEMBL486600 BXGC0047483 n.a C39H64O13 MMTWXUQMLQGAPC-POFBNWDSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-, 740.43 21603426 BXGC0047484 n.a C54H86O23 MPBZVIANUULHQT-UMHABOGQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)OC)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O InChI=1S/C54H86O23/c1-49(2)15-17-54(48(68)77-46-38(65)35(62)32(59)26(21-56)72-46)18-16-52(6)23(24(54)19-49)9-10-29-51(5)13-12-30(50(3,4)28(51)11-14-53(29,52)7)73-47-41(75-45-37(64)34(61)31(58)25(20-55)70-45)39(66)40(42(76-47)43(67)69-8)74-44-36(63)33(60)2 1102.56 BXGC0047485 Cycloartenol C30H50O ONQRKEUAIJMULO-KFRVGAGSSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CCC2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23?,24+,25+,27-,28+,29-,30?/m1/s1 426.39 45109773 BXGC0047486 EUPATUNDIN C20H24O7 NFHWFFQENCGSQZ-VAGPNBDPSA-N C/C=C(\C(=O)O[C@@H]1CC(=C)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C InChI=1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3/b8-6-/t11-,12-,13-,14+,15+,16-,19-,20-/m1/s1 376.15 5281464 CHEMBL400347 BXGC0047487 Psoracorylifol A C18H24O3 VLFQGDGCZKMBDA-WNRNVDISSA-N C=C[C@]1(C)CC[C@H](O[C@@H]1[C@H](c1ccc(cc1)O)O)C(=C)C InChI=1S/C18H24O3/c1-5-18(4)11-10-15(12(2)3)21-17(18)16(20)13-6-8-14(19)9-7-13/h5-9,15-17,19-20H,1-2,10-11H2,3-4H3/t15-,16-,17+,18+/m0/s1 4-[(S)-[(2S,3S,6S)-3-ethenyl-3-methyl-6-prop-1-en-2-yloxan-2-yl]-hydroxymethyl]phenol 288.17 11565494 BXGC0047488 (7S,8S)-Dihydrodehydrodiconiferyl Alcohol C20H24O6 SBLZVJIHPWRSQQ-DNVCBOLYSA-N OCCCc1cc2c(c(c1)OC)O[C@@H]([C@@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19-/m1/s1 4-[(2S,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 360.16 11595642 CHEMBL3098865 BXGC0047489 Trigoneoside IIIb C45H76O18 FQMSOJMRNXFKPU-YGKROKKQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H76O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h19-42,46-56H,6-18H2,1-5H3/t19- 904.5 11803851 BXGC0047490 Magnatriol B C15H14O3 KNQRYSAELBJEAD-UHFFFAOYSA-N C=CCc1cc(ccc1O)c1cc(O)ccc1O InChI=1S/C15H14O3/c1-2-3-11-8-10(4-6-14(11)17)13-9-12(16)5-7-15(13)18/h2,4-9,16-18H,1,3H2 2-(4-hydroxy-3-prop-2-enylphenyl)benzene-1,4-diol 242.09 5319191 CHEMBL551562 BXGC0047491 Inumakilactone E C19H24O7 AAQSIKNBTFWDTF-UHFFFAOYSA-N OCC(c1oc(=O)cc2c1C(O)C1OC(=O)C3(C1C2(C)C(O)CC3)C)C InChI=1S/C19H24O7/c1-8(7-20)14-12-9(6-11(22)25-14)19(3)10(21)4-5-18(2)16(19)15(13(12)23)26-17(18)24/h6,8,10,13,15-16,20-21,23H,4-5,7H2,1-3H3 364.15 5318451 BXGC0047492 Nodakenin C20H24O9 HXCGUCZXPFBNRD-UZQUIGCOSA-N OC[C@@H]1O[C@H](OC([C@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m0/s1 408.14 124300742 BXGC0047493 n.a C18H19NO3 KVQRHUYOAYOFQD-YJBOKZPZSA-N CO[C@H]1C=CC2=CC(=O)N3[C@]2(C1)c1cc(OC)ccc1CC3 InChI=1S/C18H19NO3/c1-21-14-5-3-12-7-8-19-17(20)9-13-4-6-15(22-2)11-18(13,19)16(12)10-14/h3-6,9-10,15H,7-8,11H2,1-2H3/t15-,18-/m0/s1 297.14 BXGC0047494 ophiopogonin B C39H62O12 OWGURJWJHWYCIQ-GOPDQMBLSA-N C[C@@H]1CCC2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](CC(C3)O)OC1O[C@H](C)[C@H]([C@H]([C@H]1OC1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O)C InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18+,19+,20-,22?,23-,24+,25+ 722.42 53486206 BXGC0047495 kaempferol 3-arabinoside C20H18O10 RNVUDWOQYYWXBJ-IEGSVRCHSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 418.09 5481882 CHEMBL518420 BXGC0047496 (3Z)-4-(4-hydroxy-3-methoxybenzyl)-3-(4-hydroxy-3-methoxybenzylidene)dihydrofuran-2(3H)-one C20H20O6 RJVKWKAOIHNOQD-QVTJDRNWSA-N COc1cc(ccc1O)C[C@@H]1COC(=O)/C/1=C\c1ccc(c(c1)OC)O InChI=1S/C20H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,8-10,14,21-22H,7,11H2,1-2H3/b15-8-/t14-/m1/s1 (3Z,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one 356.13 643806 BXGC0047497 Pteroside P C20H28O8 MTMPFCKKJBWSKK-CLRHFXFDSA-N OC[C@H]1O[C@@H](OCCc2c(CO)cc3c(c2C)C(=O)[C@H](C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3/t9-,14+,17+,18-,19+,20+/m0/s1 (2S)-5-(hydroxymethyl)-2,7-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 396.18 148715 BXGC0047498 n.a C23H32O10 GCSAWKPAQDMVPL-CTTIVIBQSA-N CO[C@H]1[C@H](OC)C=C[C@H]([C@@H]1O)[C@H]1COc2c(C1)ccc(c2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H32O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,14-15,17-28H,7,9-10H2,1-2H3/t12-,14+,15-,17-,18+,19-,20+,21-,22+,23-/m1/s1 468.2 BXGC0047499 kuwanon G C40H36O11 APPXYONGBIXGRO-AIQWNVMPSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)O)c1ccc(cc1O)O)C InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1 8-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one 692.23 5281667 CHEMBL444942 BXGC0047500 n.a C27H42O3 ZJHCKXNQASXDJG-YZVIBBMASA-N CC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@@H]1CCC1=C2C(=O)O[C@H]1C)C)O)C)C InChI=1S/C27H42O3/c1-7-24(3)12-8-13-25(4)18(24)11-14-26(5)19-10-9-17-16(2)30-23(29)22(17)27(19,6)21(28)15-20(25)26/h16,18-21,28H,7-15H2,1-6H3/t16-,18+,19+,20+,21-,24-,25-,26-,27+/m0/s1 414.31 BXGC0047501 Gentiotrifloroside C29H36O17 XYZDSXRSOLCDDD-HKUJKWCKSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cccc(c1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C29H36O17/c1-2-11-12-6-7-40-25(38)14(12)10-41-27(11)46-29-24(22(36)20(34)17(9-31)44-29)45-26(39)13-4-3-5-15(18(13)32)42-28-23(37)21(35)19(33)16(8-30)43-28/h2-5,10-12,16-17,19-24,27-37H,1,6-9H2/t11-,12+,16-,17-,19-,20-,21+,22+,23-,24-,27+,28-,29+/ [(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 656.2 21574478 BXGC0047502 MULTISTATIN C20H22O6 YPIMMVOHCVOXKT-CXMZHGGDSA-N C/C=C(\C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C(=O)[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C)/C InChI=1S/C20H22O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14,16-17H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,16-,17-,20-/m0/s1 [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate 358.14 5319944 CHEMBL516983 BXGC0047503 Roemerine C18H17NO3 DYAAXURJUVSJEZ-CQSZACIVSA-N CN1CCc2c3[C@H]1Cc1ccc(cc1c3c1c(c2)OCO1)O InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/t14-/m1/s1 295.12 5274588 BXGC0047504 4-[(3R,5R)-3,5-Dihydroxy-7-(4-Hydroxy-3-Methoxyphenyl)Heptyl]Benzene-1,2-Diol C20H26O6 RIDWNCYOYKOUAC-HZPDHXFCSA-N COc1cc(CC[C@H](C[C@@H](CCc2ccc(c(c2)O)O)O)O)ccc1O InChI=1S/C20H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,15-16,21-25H,2-3,6-7,12H2,1H3/t15-,16-/m1/s1 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxy-3-methoxyphenyl)heptyl]benzene-1,2-diol 362.17 11142982 CHEMBL464562 BXGC0047505 n.a C20H22O5 ZKPRUPNPBRCANP-OLZOCXBDSA-N COc1cc(ccc1O)C[C@H]([C@@H](C(=O)c1ccc2c(c1)OCO2)C)C InChI=1S/C20H22O5/c1-12(8-14-4-6-16(21)18(9-14)23-3)13(2)20(22)15-5-7-17-19(10-15)25-11-24-17/h4-7,9-10,12-13,21H,8,11H2,1-3H3/t12-,13+/m1/s1 342.15 BXGC0047506 yunaconitine C35H49NO11 LLEMSCWAKNQHHA-WYCXSRSFSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26?,27+,28-,29-,30-,32+,3 659.33 45033610 BXGC0047507 Yuanhuanin C22H22O11 ZXVSQQSRCKKYLS-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-10-5-15-18(13(26)7-14(31-15)9-2-3-11(24)12(25)4-9)16(6-10)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 2-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 462.12 179680 BXGC0047508 filifolone C10H14O JVEJBTZZORGEKF-UHFFFAOYSA-N CC1=CCC2C1C(=O)C2(C)C InChI=1S/C10H14O/c1-6-4-5-7-8(6)9(11)10(7,2)3/h4,7-8H,5H2,1-3H3 4,7,7-trimethylbicyclo[3.2.0]hept-3-en-6-one 150.1 12309890 BXGC0047509 Dichrostachine N C37H42O10 FMZMUHWPKKFIMW-LDCCHIFSSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@@]1(O)C(=C)C(=O)C[C@@H]2[C@]1(C)C[C@@H](O)CC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C37H42O10/c1-18-8-9-22-33(43)28(46-7)14-30(42)37(22,31-13-26(41)32-25(40)10-21(45-6)11-27(32)47-31)23(18)17-36(44)19(2)24(39)12-29-34(3,4)15-20(38)16-35(29,36)5/h8,10-11,13-14,20,22-23,29,38,40,44H,2,9,12,15-17H2,1,3-7H3/t20-,22-,23+,29-,35-,36+, 646.28 44557284 CHEMBL1077626 BXGC0047510 Trilinolein C57H98O6 HBOQXIRUPVQLKX-BBWANDEASA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17- 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate 878.74 5322095 50192745 CHEMBL3343985 BXGC0047511 Colpuchol C14H16O2 RLSWRLLRQWYLRF-ONEGZZNKSA-N OC/C=C/c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C14H16O2/c1-14(2)8-7-12-10-11(4-3-9-15)5-6-13(12)16-14/h3-8,10,15H,9H2,1-2H3/b4-3+ (E)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-ol 216.12 10398415 BXGC0047512 1,3,4-Tridehydrofangchinolium hydroxide C37H38N2O6 CJCMFVKPNHUORP-UHFFFAOYSA-O COc1ccc2cc1Oc1ccc(cc1)CC1N(C)CCc3c1cc([O+]=c1c4=C(C2)N(C)CCc4cc(c1O)OC)c(OC)c3 InChI=1S/C37H38N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28H,12-17H2,1-5H3/p+1 607.28 5322032 BXGC0047513 15-O-(3-Methylbutanoyl)-3-O-beta-D-glucopyranosylbruceolide C32H44O16 VNXFGKATJSGRMH-PKMWWCJOSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)CC(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h11,13,15-16,18-21,23-26,28,33,36-40H,6-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23 684.26 21636147 BXGC0047514 n.a C75H56O48 HUDRVRFMJDNTKX-APGHTKGDSA-N O[C@H]1[C@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)112-16-42-55(99)61(118-66(104)19-3-29(78)47(91)30(79)4-19)63(74(115-42)122-69(107)22-9-35(84)50(94)36(85)10-22)121-73(111)26-14-40(89)53(97)58(102)59(26)114-41-15-25-45(57(101)54(41)98)44-24(13-39(88) 1724.19 BXGC0047515 n.a C38H54N4O10 WJEWHSHTBPLSNS-BWBFKJLBSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C38H54N4O10/c1-21(43)50-32-31(22-10-13-29(45)49-20-22)37(3)17-15-25-26(38(37)33(32)52-38)12-11-23-19-24(14-16-36(23,25)2)51-30(46)9-5-4-8-28(44)42-27(34(47)48)7-6-18-41-35(39)40/h10,13,20,23-27,31-33H,4-9,11-12,14-19H2,1-3H3,(H,42,44)(H,47,48)(H4 726.38 BXGC0047516 1,8-dihydroxy-3,6-dimethyl-anthracene-9,10-dione C16H12O4 PKUBGLYEOAJPEG-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C16H12O4/c1-7-3-9-13(11(17)5-7)16(20)14-10(15(9)19)4-8(2)6-12(14)18/h3-6,17-18H,1-2H3 1,8-dihydroxy-3,6-dimethylanthracene-9,10-dione 268.07 10400816 BXGC0047517 Methyl 11,12-dimethoxychanofruticosinate C25H30N2O7 SADNZWUIRNBYPP-COBYOQRRSA-N COC(=O)N1c2c(OC)c(OC)ccc2[C@]23[C@@]1(CC[C@]14[C@@H]3N(C[C@@H]2C(=O)C4)CCC1)C(=O)OC InChI=1S/C25H30N2O7/c1-31-17-7-6-14-18(19(17)32-2)27(22(30)34-4)24(21(29)33-3)10-9-23-8-5-11-26-13-15(16(28)12-23)25(14,24)20(23)26/h6-7,15,20H,5,8-13H2,1-4H3/t15-,20+,23-,24-,25+/m1/s1 470.21 636966 BXGC0047518 (R)-3-(4-Hydroxybenzyl)Chroman-7-Ol C16H16O3 GXMQROMLTBPBKV-GFCCVEGCSA-N Oc1ccc(cc1)C[C@H]1COc2c(C1)ccc(c2)O InChI=1S/C16H16O3/c17-14-4-1-11(2-5-14)7-12-8-13-3-6-15(18)9-16(13)19-10-12/h1-6,9,12,17-18H,7-8,10H2/t12-/m1/s1 (3R)-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol 256.11 46883199 CHEMBL1080797 BXGC0047519 (1R)-alpha-Methylene-1alpha,5beta-dihydroxy-4abeta,8-dimethyl-1,2,3,4,4a,5,6,8aalpha-octahydronaphthalene-2alpha-acetic acid 2,1-lactone C15H20O3 PLSSEPIRACGCBO-XOBFJNJYSA-N CC1=CC[C@@H]([C@@]2([C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1CC2)C)O InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11-,12-,13+,15+/m0/s1 (3aS,5aS,6S,9aR,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 248.14 12309331 BXGC0047520 n.a C19H22O6 KAMWCRZUHLCLNE-FYQUNAIWSA-N O=C1O[C@H](C(=C1)[C@@H]1OC(=O)[C@]2(C1)[C@H](C)CC[C@@H]1[C@@H]2CC(=O)C=C1C)O InChI=1S/C19H22O6/c1-9-5-11(20)6-14-12(9)4-3-10(2)19(14)8-15(24-18(19)23)13-7-16(21)25-17(13)22/h5,7,10,12,14-15,17,22H,3-4,6,8H2,1-2H3/t10-,12+,14+,15-,17-,19-/m1/s1 346.14 BXGC0047521 METHYL DECANOATE C11H22O2 YRHYCMZPEVDGFQ-UHFFFAOYSA-N CCCCCCCCCC(=O)OC InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3 methyl decanoate 186.16 8050 CHEMBL2137647 BXGC0047522 3,5-Diacetyltambulin C22H20O9 AMJOOTWKPBPRPW-UHFFFAOYSA-N COc1c(OC)cc(c2c1oc(c1ccc(cc1)OC)c(c2=O)OC(=O)C)OC(=O)C InChI=1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3 [3-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate 428.11 5316626 BXGC0047523 atractylenolide I C15H18O2 ZTVSGQPHMUYCRS-SWLSCSKDSA-N C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)OC1=C2)C InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1 (4aS,8aS)-3,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one 230.13 5321018 50241939 CHEMBL449520 BXGC0047524 Q27138286 C20H30O RNHJVFUOEQKJEA-CEEAILBXSA-N C/C/1=C\C[C@@]2(C)C(=O)C[C@@H]([C@@H]2CC/C(=C/CC1)/C)C(=C)C InChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-18H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11+/t17-,18+,20-/m1/s1 (1S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-3-one 286.23 51039830 CHEMBL1689071 BXGC0047525 Avenacin B2 C54H80O20 RTMPAEPNXWUCGZ-UHFFFAOYSA-N OCC1OC(OC2C(OCC(C2O)OC2OC(CO)C(C(C2O)O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC3OC43C2(C)CC(C2(C4CC(C)(C=O)C(C2)OC(=O)c2ccccc2)C)O)C)C)C(C(C1O)O)O InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-5 1048.52 4483252 BXGC0047526 13-methyltetradecanoic acid C15H30O2 ZOCYQVNGROEVLU-UHFFFAOYSA-N CC(CCCCCCCCCCCC(=O)O)C InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17) 13-methyltetradecanoic acid 242.22 151014 CHEMBL495851 BXGC0047527 Guai-11-en-10-ol C15H26O YCHDRKAWJJJVIH-UHFFFAOYSA-N CC(=C)C1CCC(C2(C(C1)C(C)CC2)O)C InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)14(15)9-13/h11-14,16H,1,5-9H2,2-4H3 1,4-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-3a-ol 222.2 91747158 BXGC0047528 Vaccarin C32H38O19 GYIKGLVKALOGDP-HLEFUGOVSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,2 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 726.2 71307582 BXGC0047529 2-hydroxybutyric acid C4H8O3 AFENDNXGAFYKQO-UHFFFAOYSA-N CCC(C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7) 2-hydroxybutanoic acid 104.05 11266 CHEMBL567588 BXGC0047530 6beta-Hydroxybetulinic acid C30H48O4 UQZGKHIMQWTYSP-QANNAOIQSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@H](CC3)O)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C(=O)O InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21+,22-,23+,24-,27+,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13aR,13bR)-7,9-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 472.36 10624290 BXGC0047531 (3R,9Z)-Heptadeca-1,9-Dien-4,6-Diyn-3-Ol C17H24O UGJAEDFOKNAMQD-QXPKXGMISA-N CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1 (3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol 244.18 5281149 CHEMBL71260 BXGC0047532 n.a C36H65NO13 BDQHOJRSYGPRNO-UZFCKEPSSA-N CO[C@H]1C[C@@H](O[C@@H]([C@@H]1O)C)O[C@@H]1[C@@H](C)C(=O)O[C@H](CC)[C@H](C)[C@H](O)[C@H](C(=O)[C@@](C[C@@]([C@@H]([C@H]1C)O[C@@H]1O[C@H](C)C[C@H]([C@@H]1O)N(C)C)(C)O)(C)O)C InChI=1S/C36H65NO13/c1-13-24-18(3)27(38)19(4)31(41)35(8,43)16-36(9,44)32(50-34-29(40)23(37(10)11)14-17(2)46-34)20(5)30(21(6)33(42)48-24)49-26-15-25(45-12)28(39)22(7)47-26/h17-30,32,34,38-40,43-44H,13-16H2,1-12H3/t17-,18+,19-,20+,21-,22-,23-,24-,25+,26+,27 719.45 BXGC0047533 Eurycomalin A C24H22O6 XEDPIBGELAXEOZ-PMACEKPBSA-N CC(=C)[C@@H]1Cc2c(O1)c(cc(c2)C(=O)O)c1cc(cc2c1O[C@@H](C2)C(=C)C)C(=O)O InChI=1S/C24H22O6/c1-11(2)19-9-13-5-15(23(25)26)7-17(21(13)29-19)18-8-16(24(27)28)6-14-10-20(12(3)4)30-22(14)18/h5-8,19-20H,1,3,9-10H2,2,4H3,(H,25,26)(H,27,28)/t19-,20-/m0/s1 (2S)-7-[(2S)-5-carboxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-7-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid 406.14 102004690 BXGC0047534 Ficaprenol 11 C55H90O TXKJNHBRVLCYFX-RTRZQXHFSA-N OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C)/C InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2 (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-ol 766.7 11411688 BXGC0047535 n.a C75H52O48 IVHVAYKUGPKWCF-HPFPIZGDSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]5O[C@@H]([C@H](OC(=O)c6c(Oc(c4)c(c3O)O)c(O)c(c(c6)O)O)[C@H]([C@@H]5OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36-13-111-68(104)18-7-30(82)45(89)51(95)38(18)41-21(71(107)117-59)12-35(50(94)54(41)98)114-58-23(10-33(85)48(92)56(58)100)73(109)122-64-62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75 1720.16 16137984 BXGC0047536 ylangenol C15H24O JIXPRNKLOIEGFI-UHFFFAOYSA-N OCC1=CCC2C3C1C2(C)CCC3C(C)C InChI=1S/C15H24O/c1-9(2)11-6-7-15(3)12-5-4-10(8-16)14(15)13(11)12/h4,9,11-14,16H,5-8H2,1-3H3 220.18 179519 BXGC0047537 n.a C15H22O CLNRASCYJGCDIN-QEJZJMRPSA-N O=CC1=CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C InChI=1S/C15H22O/c1-13(2)6-4-7-14(3)8-5-11(10-16)12-9-15(12,13)14/h5,10,12H,4,6-9H2,1-3H3/t12-,14-,15-/m0/s1 (1aR,4aS,8aS)-4a,8,8-trimethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene-2-carbaldehyde 218.17 12444332 BXGC0047538 isomeranzin C15H16O4 OMOYQLRHKFGVGN-UHFFFAOYSA-N COc1ccc2c(c1CC(=O)C(C)C)oc(=O)cc2 InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,9H,8H2,1-3H3 7-methoxy-8-(3-methyl-2-oxobutyl)chromen-2-one 260.1 473252 CHEMBL1718459 BXGC0047539 2-N-Propyl-5,7-Dihydroxychromone C12H12O4 VNMQMINAFBHHBP-UHFFFAOYSA-N CCCc1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C12H12O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h4-6,13-14H,2-3H2,1H3 5,7-dihydroxy-2-propylchromen-4-one 220.07 5480902 CHEMBL485814 BXGC0047540 n.a C19H20O6 MSTZNVVCBOEAGA-LMHBHQSJSA-N OCC(=C)C(=O)O[C@@H]1CC(=C)[C@@H]2[C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)C(=O)C2 InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2/t12-,14-,15-,16-,17-/m1/s1 344.13 BXGC0047541 n.a C50H82O23 AULWDENWMBJIIQ-FVWHNAIZSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H] InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-6 1050.52 BXGC0047542 Eucommin A C27H34O12 GLGVEKKQPFRBAS-UOVCOODASA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3/t14-,15-,20+,21+,22-,23+,24+,25+,27-/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 550.21 442836 CHEMBL1076999 BXGC0047543 Methyl (2R,3R,5E)-5-ethylidene-2,3-dimethyl-6-oxo-oxane-2-carboxylate C11H16O4 QOGMUCMPFUUPLG-WOFUXFBZSA-N COC(=O)[C@@]1(C)OC(=O)/C(=C/C)/C[C@H]1C InChI=1S/C11H16O4/c1-5-8-6-7(2)11(3,10(13)14-4)15-9(8)12/h5,7H,6H2,1-4H3/b8-5+/t7-,11+/m1/s1 methyl (2S,3R,5E)-5-ethylidene-2,3-dimethyl-6-oxooxane-2-carboxylate 212.1 10889206 BXGC0047544 2'-Methoxyformonetin C17H14O5 SSRCYGATNWFTBJ-UHFFFAOYSA-N COc1cc(OC)ccc1c1coc2c(c1=O)ccc(c2)O InChI=1S/C17H14O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-9,18H,1-2H3 3-(2,4-dimethoxyphenyl)-7-hydroxychromen-4-one 298.08 5781145 CHEMBL1087126 BXGC0047545 n.a C13H10O POQSPBWTSFABAV-DXFRQSKKSA-N C/C=C/C#CC#CC#C/C=C/[C@H]1OC1 InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14-13/h2-3,10-11,13H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1 182.07 BXGC0047546 n.a C12H14O2S AJETYWZVYZWNNH-ONEIAGFXSA-N C/C=C\C#C/C(=C/C=C\C(=O)OC)/SC InChI=1S/C12H14O2S/c1-4-5-6-8-11(15-3)9-7-10-12(13)14-2/h4-5,7,9-10H,1-3H3/b5-4-,10-7-,11-9- 222.07 BXGC0047547 6-methylheptyl C8H17 BROQFSBWAFMYNP-UHFFFAOYSA-N [CH2]CCCCC(C)C InChI=1S/C8H17/c1-4-5-6-7-8(2)3/h8H,1,4-7H2,2-3H3 2-methylheptane 114.14 172117 BXGC0047548 n.a C20H22N2O2 NFYYATWFXNPTRM-GQZGOOQKSA-N C=C[C@]12CN(C3[C@@H]2C2(C4CC1C3CO4)C(=Nc1c2cccc1)O)C InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13?,15?,16?,17-,19-,20?/m0/s1 322.17 BXGC0047549 phellifuropyranone A C21H14O7 LYKVAAQTDREPSC-DAFODLJHSA-N Oc1ccc(cc1O)/C=C/c1oc(=O)c2c(c1)oc(c2)c1ccc(c(c1)O)O InChI=1S/C21H14O7/c22-15-5-2-11(7-17(15)24)1-4-13-9-20-14(21(26)27-13)10-19(28-20)12-3-6-16(23)18(25)8-12/h1-10,22-25H/b4-1+ 2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]furo[3,2-c]pyran-4-one 378.07 24770409 BXGC0047550 n.a C18H10O5 AUMNMDPCVBNHGN-UHFFFAOYSA-N O=C1c2occ(c2C(=O)c2c1c1cccc(c1cc2)C)C(=O)O InChI=1S/C18H10O5/c1-8-3-2-4-10-9(8)5-6-11-13(10)16(20)17-14(15(11)19)12(7-23-17)18(21)22/h2-7H,1H3,(H,21,22) 306.05 BXGC0047551 n.a C29H34O9 FQVIARFFWPPJGL-IUOXXDEOSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@@H]1OC(=O)c1ccccc1)(O)[C@@](C)(C(=O)O)[C@H](CC2)O)C InChI=1S/C29H34O9/c1-15-18-11-13-36-20(18)14-19-22(15)23(37-16(2)30)24(38-25(32)17-8-6-5-7-9-17)29(35)27(19,3)12-10-21(31)28(29,4)26(33)34/h5-9,11,13,15,19,21-24,31,35H,10,12,14H2,1-4H3,(H,33,34)/t15-,19-,21-,22-,23+,24+,27+,28+,29-/m0/s1 526.22 BXGC0047552 Farfugin B C15H18O YSEAISJCEBJBPG-SNAWJCMRSA-N C/C=C/CCc1cc2occ(c2cc1C)C InChI=1S/C15H18O/c1-4-5-6-7-13-9-15-14(8-11(13)2)12(3)10-16-15/h4-5,8-10H,6-7H2,1-3H3/b5-4+ 3,5-dimethyl-6-[(E)-pent-3-enyl]-1-benzofuran 214.14 5317317 BXGC0047553 Apoatropine C17H21NO2 WPUIZWXOSDVQJU-UHFFFAOYSA-N CN1C2CCC1CC(C2)OC(=O)C(=C)c1ccccc1 InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate 271.16 64695 BXGC0047554 Burseneolignan C22H30O9 MFTGHHCPUVBWFW-WOJBJXKFSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)CO InChI=1S/C22H30O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h8-11,19-20,23-26H,5-7,12H2,1-4H3/t19-,20-/m1/s1 (1R,2R)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol 438.19 21574505 BXGC0047555 Boropinol A C15H20O3 JVHWAXVDBZHERR-SNAWJCMRSA-N OC/C=C/c1ccc(c(c1)OC)OCC=C(C)C InChI=1S/C15H20O3/c1-12(2)8-10-18-14-7-6-13(5-4-9-16)11-15(14)17-3/h4-8,11,16H,9-10H2,1-3H3/b5-4+ (E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol 248.14 10220553 CHEMBL252116 BXGC0047556 parthenolide C15H20O3 KTEXNACQROZXEV-HMULZPFASA-N C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2C(CC1)C(=C)C(=O)O2 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11?,12-,13+,15+/m0/s1 248.14 11972532 BXGC0047557 n.a C19H20O5 GNVSNCNUCPCVCC-QVSQXXKZSA-N C=CC[C@H]1C=CC(=O)[C@@]2([C@@H]1[C@H](C)[C@H](O2)c1ccc2c(c1)OCO2)O InChI=1S/C19H20O5/c1-3-4-12-6-8-16(20)19(21)17(12)11(2)18(24-19)13-5-7-14-15(9-13)23-10-22-14/h3,5-9,11-12,17-18,21H,1,4,10H2,2H3/t11-,12-,17+,18-,19+/m0/s1 328.13 BXGC0047558 (1S,8abeta)-2alpha-Isopropenyl-4aalpha-methyl-8-methylenedecahydronaphthalene-1beta,5alpha-diol C15H24O2 PHSSFOKFPYJENE-QRTUWBSPSA-N C=C1CC[C@H]([C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(=C)C)C)O InChI=1S/C15H24O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h11-14,16-17H,1,3,5-8H2,2,4H3/t11-,12+,13+,14-,15-/m0/s1 (1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-prop-1-en-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol 236.18 102403349 BXGC0047559 Pterolinus F C18H18O6 OROYBJUZDRBHII-NSHDSACASA-N C=C[C@H](c1cc(O)c(cc1O)C(=O)OC)c1ccc(c(c1)O)OC InChI=1S/C18H18O6/c1-4-11(10-5-6-17(23-2)16(21)7-10)12-8-15(20)13(9-14(12)19)18(22)24-3/h4-9,11,19-21H,1H2,2-3H3/t11-/m0/s1 methyl 2,5-dihydroxy-4-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]benzoate 330.11 53262823 CHEMBL1801605 BXGC0047560 n.a C19H23NO4 ZZYIFMUYXDOBLG-OAHLLOKOSA-N COc1cc(ccc1OC)C[C@H]1N(C)CCc2c1cc(O)c(c2)O InChI=1S/C19H23NO4/c1-20-7-6-13-10-16(21)17(22)11-14(13)15(20)8-12-4-5-18(23-2)19(9-12)24-3/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1 (1R)-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol 329.16 40512630 BXGC0047561 Bullatine B C24H39NO6 XRARAKHBJHWUHW-MBVMIALBSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18+,19+,20-,21-,22+,23-,24+/m1/s1 437.28 102004921 BXGC0047562 n.a C53H90O24 RBZHIDGURSJFBG-SHHRLESYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CC[C@@H](C(=C)C)OO)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C53H90O24/c1-22(2)27(77-68)12-16-53(8,76-47-42(67)38(63)36(61)30(73-47)21-70-45-40(65)33(58)26(57)20-69-45)24-11-14-51(6)23(24)9-10-32-50(5)17-25(56)44(49(3,4)31(50)13-15-52(32,51)7)75-48-43(39(64)35(60)29(19-55)72-48)74-46-41(66)37(62)34(59)28(1 1110.58 BXGC0047563 n.a C21H26O6 DHRVKFSLKMAPEL-HKKFXGGESA-N COc1cc(cc2c1O[C@@H]([C@H]2C)c1ccc(c(c1)OC)O)[C@@H]([C@@H](O)C)OC InChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3/t11-,12-,19-,20+/m0/s1 374.17 BXGC0047564 n.a C22H28N2O5 IXWWTVSMMIIIFZ-WYUFFTSRSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@]12C(=Nc2c1c(O)ccc2)O)/C(=O)OC InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14-,18-,22+/m0/s1 400.2 BXGC0047565 n.a C20H24O9 HMYJDAYRUWUUAU-KCMZHHKFSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@](O)(C(=O)OC4)[C@H]3C)O)O)C)O InChI=1S/C20H24O9/c1-7-4-10(21)12(22)17(3)9(7)5-11-18-6-28-16(25)19(26,15(17)18)8(2)20(18,27)13(23)14(24)29-11/h4,8-9,11-13,15,22-23,26-27H,5-6H2,1-3H3/t8-,9+,11-,12-,13+,15-,17-,18-,19-,20+/m1/s1 408.14 78210165 BXGC0047566 n.a C30H36O12 ZWPBLILWVHAYBJ-KAVHVRHYSA-N CO[C@H]1O[C@H]2C/C/1=C\CC/C(=C/[C@@H]1[C@@H]2C(=C)C(=O)O1)/CO[C@@H]1O[C@H](COC(=O)Cc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H36O12/c1-15-24-20(40-28(15)36)10-17(4-3-5-18-12-21(24)41-29(18)37-2)13-39-30-27(35)26(34)25(33)22(42-30)14-38-23(32)11-16-6-8-19(31)9-7-16/h5-10,20-22,24-27,29-31,33-35H,1,3-4,11-14H2,2H3/b17-10-,18-5+/t20-,21+,22-,24+,25-,26+,27-,29+,30-/m1/ 588.22 BXGC0047567 Norswertianin 1-glucoside C19H18O11 VPQXRORFMPZBTB-IEXOMYFASA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)ccc(c2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H18O11/c20-5-11-15(24)17(26)18(27)19(30-11)29-10-4-6(21)3-9-12(10)16(25)13-8(28-9)2-1-7(22)14(13)23/h1-4,11,15,17-24,26-27H,5H2/t11-,15-,17+,18-,19-/m1/s1 1,2,6-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 422.08 5321888 BXGC0047568 Retinol C20H30O FPIPGXGPPPQFEQ-OVSJKPMPSA-N OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol 286.23 445354 DB00162 RTL 50092056 CHEMBL986 BXGC0047569 Dimer iridoid glucoside 10 C37H48O23S2 YFSAIZBRNNXWIY-VEQZGKQOSA-N CSC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)SC)C(=O)OC)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C37H48O23S2/c1-51-30(47)14-9-53-32(20-12(4-16(39)22(14)20)7-55-36(49)61-2)60-35-29(46)27(44)25(42)19(58-35)11-52-31(48)15-10-54-33(59-34-28(45)26(43)24(41)18(6-38)57-34)21-13(5-17(40)23(15)21)8-56-37(50)62-3/h4-5,9-10,16-29,32-35,38-46H,6-8,11H2, methyl (1S,4aS,5S,7aS)-1-[(2S,3R,4S,5R,6R)-6-[[(1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-3,4,5-trihydroxyo 924.2 11968434 BXGC0047570 4',5,7-Trihydroxy-8-[2-(4-oxo-5-hydroxy-7-methoxy-4H-1-benzopyran-2-yl)-5-methoxyphenyl]flavone C32H22O10 BTJCOEJZFMHRCZ-UHFFFAOYSA-N COc1ccc(c(c1)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)OC InChI=1S/C32H22O10/c1-39-17-7-8-19(27-14-24(37)30-21(34)10-18(40-2)11-28(30)41-27)20(9-17)29-22(35)12-23(36)31-25(38)13-26(42-32(29)31)15-3-5-16(33)6-4-15/h3-14,33-36H,1-2H3 566.12 6481484 CHEMBL320683 BXGC0047571 n.a C48H72O19 NUXMXYUOCFBORQ-WRHPCYKHSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@]3(C)C[C@H]2OC3=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-4 952.47 101589723 BXGC0047572 Hookerianamide J C28H46N2O2 UBWMSSICUOCSHT-BJHCZKLTSA-N CC(=CC(=N[C@H]1CC[C@]2([C@H]([C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C)O)C InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1 N-[(3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide 442.36 25016666 50272489 CHEMBL496487 BXGC0047573 Curcumenether C15H22O NKSUFXDOOSPKIX-OAHLLOKOSA-N Cc1ccc(cc1)[C@@]1(C)CCCC(O1)(C)C InChI=1S/C15H22O/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(2,3)16-15/h6-9H,5,10-11H2,1-4H3/t15-/m1/s1 (6R)-2,2,6-trimethyl-6-(4-methylphenyl)oxane 218.17 11276006 BXGC0047574 Bisabolol oxide II C15H26O2 RKBAYVATPNYHLW-JYRZLJSNSA-N CC1=CCC(CC1)[C@@]1(C)CC[C@@H](O1)C(O)(C)C InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(17-15)14(2,3)16/h5,12-13,16H,6-10H2,1-4H3/t12?,13-,15-/m1/s1 2-[(2R,5R)-5-methyl-5-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-2-ol 238.19 6432283 BXGC0047575 (2S,3S)-butane-2,3-diol C4H10O2 OWBTYPJTUOEWEK-IMJSIDKUSA-N C[C@@H]([C@@H](O)C)O InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1 (2S,3S)-butane-2,3-diol 90.07 439888 BUD BXGC0047576 4-hydroxy-3-methylacetophenone C9H10O2 LXBHHIZIQVZGFN-UHFFFAOYSA-N CC(=O)c1ccc(c(c1)C)O InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3 1-(4-hydroxy-3-methylphenyl)ethanone 150.07 70135 YTP CHEMBL375739 BXGC0047577 6,7-seco-angustilobine B C20H24N2O3 SSQMYHQHWMKUFY-JXFKEZNVSA-N COC(=O)[C@]1(COCC=C2[C@@H]1CCN(C2)C)c1cc2c([nH]1)cccc2 InChI=1S/C20H24N2O3/c1-22-9-7-16-15(12-22)8-10-25-13-20(16,19(23)24-2)18-11-14-5-3-4-6-17(14)21-18/h3-6,8,11,16,21H,7,9-10,12-13H2,1-2H3/t16-,20-/m0/s1 methyl (4aS,5S)-5-(1H-indol-2-yl)-2-methyl-1,3,4,4a,6,8-hexahydrooxepino[4,5-c]pyridine-5-carboxylate 340.18 13891912 CHEMBL512534 BXGC0047578 Arisanschinin F C22H28O6 YTAKUZMOQQARQX-NWDGAFQWSA-N COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)O)c(OC)c(c(c3)O)OC InChI=1S/C22H28O6/c1-11-7-13-9-15(23)20(26-4)22(28-6)18(13)17-14(8-12(11)2)10-16(25-3)21(27-5)19(17)24/h9-12,23-24H,7-8H2,1-6H3/t11-,12+/m0/s1 388.19 16099403 CHEMBL1080599 BXGC0047579 Phyllostachysin D C20H28O5 MUBYXQHOQJVLBR-ZWLTYPOYSA-N O[C@@H]1[C@H]2C(=C)C(=O)[C@]3([C@@H]2O)[C@@H](C1=O)[C@]1(C)CCCC([C@H]1C[C@H]3O)(C)C InChI=1S/C20H28O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-13,15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15+,17-,19-,20-/m1/s1 348.19 16081682 CHEMBL562426 BXGC0047580 Plicatic acid C20H22O10 PGFBYAIGHPJFFJ-UHFFFAOYSA-N COc1cc2CC(O)(CO)C(C(c2cc1O)c1cc(O)c(c(c1)OC)O)(O)C(=O)O InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26) 1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,4-dihydronaphthalene-2-carboxylic acid 422.12 4486826 BXGC0047581 vitedoin B C19H30O4 HBMMUGYRQKNIBQ-SZQWKIALSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@@]12CCC(=O)O1)C)C InChI=1S/C19H30O4/c1-12-6-7-14-17(3,4)15(22-13(2)20)8-10-18(14,5)19(12)11-9-16(21)23-19/h12,14-15H,6-11H2,1-5H3/t12-,14+,15+,18+,19-/m1/s1 [(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate 322.21 11771639 CHEMBL505801 BXGC0047582 Sarcovaging B C30H50N2O4 QDWARQARJPJBNM-IKUAMDJISA-N C/C=C(/C(=N[C@H]1C(O)CC2(C([C@H]1OC(=O)C)CCC1C2CCC2(C1CCC2C(N(C)C)C)C)C)O)\C InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18?,20?,21?,22?,23?,24?,25?,26-,27+,29?,30?/m0/s1 [(3S,4R)-17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 502.38 5321127 BXGC0047583 n.a C82H50O51 ZRHBFKOPSQICED-KSVJQGOSSA-N O=C1OC[C@@H]2OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]([C@@H]2OC(=O)c2c(c5c1cc(Oc1cc6C(=O)O[C@@H]7COC(=O)c8cc(O)c(c(c8c8c(C(=O)O[C@H]7[C@H]7OC(=O)c9c(c6c(c1O)O)c(O)c(O)c(c9c1c(O)c(O)c(c6c1C(=O)O[C@H]7[C@@H]6O)O)O)cc(O)c(c8O)O)O)O)c(c5O)O)c(O)c(c(c2)O)O)[C@H]1OC( InChI=1S/C82H50O51/c83-15-1-9-23(47(93)41(15)87)24-10(2-16(84)42(88)48(24)94)77(117)129-68-22(7-123-73(9)113)127-76(116)14-6-20(46(92)52(98)28(14)30-36-32(56(102)64(110)54(30)100)34-38-40(60(106)66(112)58(34)104)62(108)70(131-82(38)122)72(68)133-80(36)120 1850.13 BXGC0047584 n.a C29H45NO5 ZVKJYCIUIADOCW-FROYYYFSSA-N C[C@H]1CN[C@@]2([C@@H](C1)OC(=O)C)O[C@@H]1[C@H]([C@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C InChI=1S/C29H45NO5/c1-15-10-25(34-17(3)31)29(30-14-15)16(2)26-23(35-29)12-22-20-7-6-18-11-19(32)8-9-27(18,4)21(20)13-24(33)28(22,26)5/h6,15-16,19-26,30,32-33H,7-14H2,1-5H3/t15-,16-,19+,20-,21+,22+,23+,24-,25-,26+,27+,28-,29-/m1/s1 487.33 BXGC0047585 N-Methylphthalimide C9H7NO2 ZXLYYQUMYFHCLQ-UHFFFAOYSA-N CN1C(=O)c2c(C1=O)cccc2 InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3 2-methylisoindole-1,3-dione 161.05 11074 CHEMBL172614 BXGC0047586 3,4-Heptadiene C7H12 ZLYMNRDOPVPQPY-UHFFFAOYSA-N CCC=C=CCC InChI=1S/C7H12/c1-3-5-7-6-4-2/h5-6H,3-4H2,1-2H3 hepta-3,4-diene 96.09 556860 BXGC0047587 Hypacrone C15H20O2 QZJJJZCOOVXKLT-YFHOEESVSA-N CC(=O)C1(CC1)/C(=C\C1=CC(=O)C(C1)(C)C)/C InChI=1S/C15H20O2/c1-10(15(5-6-15)11(2)16)7-12-8-13(17)14(3,4)9-12/h7-8H,5-6,9H2,1-4H3/b10-7- 3-[(Z)-2-(1-acetylcyclopropyl)prop-1-enyl]-5,5-dimethylcyclopent-2-en-1-one 232.15 101297664 BXGC0047588 (-)-Nectandrin A C21H26O5 YPQNDHHCUQGPFN-UHFFFAOYSA-N COc1cc(ccc1OC)C1OC(C(C1C)C)c1ccc(c(c1)OC)O InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 358.18 10066965 BXGC0047589 n.a C82H56O52 DMNAALCGKPITEM-KSIGNPRKSA-N O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)c1cc(Oc3cc4C(=O)O[C@@H]5[C@@H](COC(=O)c6c(c4c(c3O)O)c(O)c(c(c6)O)O)O[C@H]([C@H]3[C@H]5OC(=O)c4cc(O)c(c(c4c4c(C(=O)O3)cc(c(c4O)O)O)O)O)OC(=O)c3cc(O)c(c(c3)O)O)c(c(c1O)O) InChI=1S/C82H56O52/c83-26-1-16(2-27(84)48(26)95)71(112)122-14-39-66(68-70(81(125-39)133-72(113)17-3-28(85)49(96)29(86)4-17)132-78(119)23-11-36(93)55(102)62(109)45(23)43-21(76(117)130-68)9-34(91)53(100)60(43)107)128-80(121)25-13-38(57(104)64(111)47(25)94)1 1872.17 BXGC0047590 Anhydrohirundigenin C21H28O4 VSXJBZJIZDSPFF-JGQRDLFRSA-N O[C@H]1CC[C@]2(C(=CCC3=C4[C@@]5(CC[C@H]23)CO[C@@]2([C@H]5[C@H](O4)CO2)C)C1)C InChI=1S/C21H28O4/c1-19-7-5-13(22)9-12(19)3-4-14-15(19)6-8-21-11-24-20(2)17(21)16(10-23-20)25-18(14)21/h3,13,15-17,22H,4-11H2,1-2H3/t13-,15-,16+,17+,19-,20+,21-/m0/s1 344.2 102060418 BXGC0047591 2,2,4,4-Tetramethyl-6-(1-oxo-3-phenylprop-2-enyl)-cyclohexane-1,3,5-trione C19H20O4 JICCGTOBCJJQOJ-ZHACJKMWSA-N OC(=C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)/C=C/c1ccccc1 InChI=1S/C19H20O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-11,20H,1-4H3/b11-10+ 6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione 312.14 11645290 BXGC0047592 dicrocin C32H44O14 QBZWPZHDUZGTLS-IIDMIUPYSA-N OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,2 bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate 652.27 25244294 BXGC0047593 Pisonin B C11H10O5 WXEVCWAPVMCHML-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)cc(o2)C InChI=1S/C11H10O5/c1-5-3-6(12)9-8(16-5)4-7(13)11(15-2)10(9)14/h3-4,13-14H,1-2H3 5,7-dihydroxy-6-methoxy-2-methylchromen-4-one 222.05 45267938 CHEMBL560701 BXGC0047594 Nuciferal C15H20O QCINNYOCRHJODG-GUVYXZIWSA-N O=C/C(=C/CC[C@@H](c1ccc(cc1)C)C)/C InChI=1S/C15H20O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-11,14H,4,6H2,1-3H3/b13-5+/t14-/m0/s1 (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal 216.15 10900058 BXGC0047595 Safynol C13H12O2 GVCJUCQUVWZELI-DXFRQSKKSA-N C/C=C/C#CC#CC#C/C=C/[C@H](CO)O InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1 (2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol 200.08 6442707 BXGC0047596 Clove-3 C16H18O9 UDTUCCXZNVRBEJ-PBVFJORSSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(C)cc2=O)O InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3/t9-,12-,13+,14-,16+/m1/s1 5,7-dihydroxy-2-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 354.1 10338198 BXGC0047597 Protoveratrines C41H63NO15 BFLXOMFFVWQPAZ-RIJHYFDJSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@@]4(O)[C@H](CC5)OC(=O)[C@@]([C@H](O)C)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20 809.42 18477544 BXGC0047598 bersaldegenin-3-acetate C26H34O8 BSHOWDODIUWLNU-LYKPKXNDSA-N O=C[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(=O)C InChI=1S/C26H34O8/c1-15(28)34-17-11-21(29)25(14-27)19-5-8-23(2)18(16-3-4-22(30)33-13-16)7-10-26(23,32)20(19)6-9-24(25,31)12-17/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3/t17-,18+,19-,20+,21+,23+,24-,25-,26-/m0/s1 [(1R,3S,5S,8R,9S,10R,13R,14S,17R)-10-formyl-1,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 474.23 21768173 CHEMBL519993 BXGC0047599 n.a C36H37O18 AISWBHKMXAFJEI-NUDGWVCXSA-N OC[C@@H]1O[C@H](OC2=CC(=C[C]3C2=CC(=C(O3)c2ccc(c(c2)O)O)O[C@H]2C[C@H](O)[C@@H]([C@@H](O2)COC(=O)/C=C/c2ccc(c(c2)O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H37O18/c37-13-27-32(46)33(47)34(48)36(54-27)53-25-10-17(38)9-24-18(25)11-26(35(52-24)16-3-5-20(40)22(42)8-16)50-30-12-23(43)31(45)28(51-30)14-49-29(44)6-2-15-1-4-19(39)21(41)7-15/h1-11,23,27-28,30-34,36-43,45-48H,12-14H2/b6-2+/t23-,27-,28-,30+ 758.21 BXGC0047600 Viscidulin II C17H14O7 GWRFNPJGKCUUSJ-UHFFFAOYSA-N COc1cc(O)c2c(c1OC)oc(cc2=O)c1c(O)cccc1O InChI=1S/C17H14O7/c1-22-13-7-11(21)15-10(20)6-12(24-17(15)16(13)23-2)14-8(18)4-3-5-9(14)19/h3-7,18-19,21H,1-2H3 2-(2,6-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one 330.07 5322059 BXGC0047601 3',4'-Diisovalerylkhellactone C24H30O7 LJYPJWICCCIAKW-GOTSBHOMSA-N CC(CC(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)CC(C)C)(C)C)C InChI=1S/C24H30O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23-/m0/s1 [(9S,10S)-8,8-dimethyl-9-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate 430.2 44584701 CHEMBL477694 BXGC0047602 4-[(E,3R)-3-Hydroxy-7-Phenylhept-6-Enyl]Benzene-1,2-Diol C19H22O3 OELWYQGRQUQQPD-IOMDMTNGSA-N O[C@@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccccc1 InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+/t17-/m1/s1 4-[(E,3R)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol 298.16 49831860 CHEMBL1270049 BXGC0047603 n.a C45H74O18 DPXGNIHBGKCXMA-TXMHBJLHSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(O)OC3C([C@@H]2C)[C@@]2(C(C3)C3C[C@H](O[C@H]4O[C@H](C)[C@@H]([C@H]([C@H]4O)O[C@@H]4O[C@H](C)[C@@H]([C@H]([C@H]4O)O)O)O)[C@@H]4[C@](C3CC2)(C)CCC(=O)C4)C)C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-21,23-42,46,48-56H,7-17H2,1 902.49 23304709 BXGC0047604 n.a C40H78O GAIFBEYPAFEXOA-ANDQXFBWSA-N OC[C@@H](C(=C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C/C=C(/CCC[C@H](CCC[C@H](CCCC(C)C)C)C)\C InChI=1S/C40H78O/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-26-38(9)29-30-40(31-41)39(10)28-16-27-37(8)24-14-22-35(6)20-12-18-33(3)4/h29,32-37,40-41H,10-28,30-31H2,1-9H3/b38-29+/t34-,35+,36-,37+,40-/m0/s1 574.61 124708045 BXGC0047605 Cudraxanthone A C23H20O5 BELWAPDLROYTBA-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(o2)ccc2c1C=CC(O2)(C)C InChI=1S/C23H20O5/c1-22(2)9-7-12-15(27-22)5-6-16-18(12)20(25)19-14(24)11-17-13(21(19)26-16)8-10-23(3,4)28-17/h5-11,24H,1-4H3 376.13 14259061 CHEMBL3327039 BXGC0047606 n.a C31H40O16 MTKGYCQUEWGDQW-UNLVIGJWSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)34)9-10-43-30-28(40)29(47-31-27(39)26(38)24(36)21(13-32)45-31)25(37)22(46-30)14-44-23(35)8-5-15-3-6-17(33)20(12-15)42-2/h3-8,11-12,21-22,24-34,36-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25-,26+,27-,28-,29+,30- 668.23 BXGC0047607 n.a C30H50O3 XSQYWMLMQVUWSF-UOAUUATESA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22+,24+,27+,28-,29-,30-/m1/s1 (5R,8R,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 458.38 BXGC0047608 n.a C22H25NO6 UKDOGRQIIQQZBO-KSWSXQAESA-N O=C([C@H](Cc1ccccc1)N=C(O)C)O[C@H]([C@@]1(C)OC1)/C=C/C=C\C=C\C(=O)O InChI=1S/C22H25NO6/c1-16(24)23-18(14-17-10-6-5-7-11-17)21(27)29-19(22(2)15-28-22)12-8-3-4-9-13-20(25)26/h3-13,18-19H,14-15H2,1-2H3,(H,23,24)(H,25,26)/b4-3-,12-8+,13-9+/t18-,19-,22-/m0/s1 399.17 BXGC0047609 Caricaxanthin C40H56O DMASLKHVQRHNES-GMKWGACXSA-N O[C@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)C InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m (1S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol 552.43 44554791 BXGC0047610 n.a C10H16 RRBYUSWBLVXTQN-UICFKRDXSA-N C[C@]12[C@@H]3[C@H]1C[C@H](C2(C)C)C3 InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-,10+ 136.13 BXGC0047611 n.a C24H32O6 RWJSJBMIRBOLPS-YEIYPFMPSA-N O=C(O[C@H]1C[C@@H](O)[C@]2([C@H](C1=C)C[C@@H]([C@H](C2)O)C(C)C)C)/C=C/c1ccc(c(c1)O)O InChI=1S/C24H32O6/c1-13(2)16-10-17-14(3)21(11-22(28)24(17,4)12-20(16)27)30-23(29)8-6-15-5-7-18(25)19(26)9-15/h5-9,13,16-17,20-22,25-28H,3,10-12H2,1-2,4H3/b8-6+/t16-,17+,20+,21+,22-,24-/m1/s1 [(2S,4R,4aR,6S,7R,8aS)-4,6-dihydroxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 416.22 42603559 BXGC0047612 Qianhucoumarin A C19H20O6 QPLSCFLMIOADPA-NORLVWHFSA-N C/C=C(/C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1O)(C)C)\C InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5+/t16-,17+/m1/s1 [(9S,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate 344.13 10807381 BXGC0047613 liriodendrin C34H46O18 FFDULTAFAQRACT-XKBSQSBASA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21+,22+,23+,24+,25-,26-, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 742.27 21603207 CHEMBL445823 BXGC0047614 n.a C15H22O7 FTHQHWNKKLTVLA-XSIQZWMISA-N O=C1O[C@@H]2[C@H](C1=C)CC[C@@]([C@]1([C@@H]2[C@](C)(O)[C@@H]([C@@H]1O)O)O)(C)O InChI=1S/C15H22O7/c1-6-7-4-5-13(2,19)15(21)9(8(7)22-12(6)18)14(3,20)10(16)11(15)17/h7-11,16-17,19-21H,1,4-5H2,2-3H3/t7-,8+,9-,10+,11-,13+,14-,15+/m0/s1 314.14 BXGC0047615 Xanthiazone C11H13NO3S DNLBWKAXMIGTSS-UHFFFAOYSA-N OCC1=CC(=O)C2=C(C1(C)C)SCC(=N2)O InChI=1S/C11H13NO3S/c1-11(2)6(4-13)3-7(14)9-10(11)16-5-8(15)12-9/h3,13H,4-5H2,1-2H3,(H,12,15) 7-(hydroxymethyl)-8,8-dimethyl-4H-1,4-benzothiazine-3,5-dione 239.06 15945057 CHEMBL1350218 BXGC0047616 isodarparvinol B C16H14O7 JSCRWCUDZWUUSS-INIZCTEOSA-N COc1ccc(c(c1O)O)[C@@]1(O)COc2c(C1=O)ccc(c2)O InChI=1S/C16H14O7/c1-22-11-5-4-10(13(18)14(11)19)16(21)7-23-12-6-8(17)2-3-9(12)15(16)20/h2-6,17-19,21H,7H2,1H3/t16-/m0/s1 (3R)-3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-2H-chromen-4-one 318.07 46878685 CHEMBL1075687 BXGC0047617 Isopropyl cinnamate C12H14O2 RGACABDFLVLVCT-UHFFFAOYSA-N CC(OC(=O)C=Cc1ccccc1)C InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3 propan-2-yl 3-phenylprop-2-enoate 190.1 24521 BXGC0047618 Isobomyl acetate C12H20O2 KGEKLUUHTZCSIP-UMNHJUIQSA-N CC(=O)O[C@@H]1C[C@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m0/s1 [(1S,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 196.15 61061 BXGC0047619 Teuflin C19H20O5 XJRMFKRYVTYFPN-NQFCYCSRSA-N O=C1O[C@H]2C3=C1CCC[C@@H]3[C@]1([C@@H](C2)C)C[C@H](OC1=O)c1cocc1 InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13+,14-,15+,19-/m1/s1 328.13 13071598 BXGC0047620 3alpha,6beta-Ditigloyloxytropan-7beta-ol C18H27NO5 FRQMNJFBOJQRAQ-CMMFFZHFSA-N C/C=C(/C(=O)OC1C[C@H]2N(C(C1)C(C2O)OC(=O)/C(=C/C)/C)C)\C InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12?,13-,14?,15?,16?/m1/s1 [(1R)-7-hydroxy-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate 337.19 6442394 BXGC0047621 Glucodigitoxin C47H74O18 WJOCFXCSQDOQQR-MIKBVDKDSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]4[C@@H]5CC[C@]5(C4(O)CC[C@@H]5C4=CC(=O)OC4)C)C)O[C@@H]([C@H]3O[C@@H]3C[C@H](O)[C@@H]([C@H](O3)C)O)C)O[C@@H]([C@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O18/c1-21-38(51)30(49)16-35(58-21)65-43-23(3)60-36(18-32(43)62-37-17-31(39(52)22(2)59-37)63-44-42(55)41(54)40(53)33(19-48)64-44)61-26-8-11-45(4)25(15-26)6-7-29-28(45)9-12-46(5)27(10-13-47(29,46)56)24-14-34(50)57-20-24/h14,21-23,25-33,35-44, 3-[(3S,5R,8R,9S,10S,13R,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13- 926.49 197989 BXGC0047622 n.a C21H30O8 WGTDJCXEVHBDAH-GPTASGHESA-N OCCc1c(C)cc2c(c1C)C(=O)C([C@@H]2O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)(C)C InChI=1S/C21H30O8/c1-9-7-12-14(10(2)11(9)5-6-22)18(27)21(3,4)19(12)29-20-17(26)16(25)15(24)13(8-23)28-20/h7,13,15-17,19-20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,19+,20+/m0/s1 (3R)-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one 410.19 46848743 BXGC0047623 MYRICETIN 3-O-GLUCOSIDE C21H20O13 FOHXFLPXBUAOJM-OWORMUAASA-N OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21?/m1/s1 5,7-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 480.09 22841567 CHEMBL2282026 BXGC0047624 Princepin C27H26O9 RRXDUTVDPLTNBK-FFFFCZNISA-N OC[C@@H]1Oc2ccc(cc2O[C@H]1c1ccc(c(c1)O)O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)O)O InChI=1S/C27H26O9/c28-10-24-27(14-2-5-19(30)21(32)8-14)36-23-9-15(3-6-22(23)35-24)26-17-12-33-25(16(17)11-34-26)13-1-4-18(29)20(31)7-13/h1-9,16-17,24-32H,10-12H2/t16-,17-,24-,25+,26+,27-/m0/s1 4-[(3S,3aR,6S,6aR)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol 494.16 46186848 CHEMBL1086906 BXGC0047625 n.a C19H24O3 DNLGLROXRPVTKW-JBOOMPGWSA-N C=C=CC/C=C/1\C(=O)OC[C@@H]2[C@@H]1CC[C@]1(C)O[C@H]1CCC2=C InChI=1S/C19H24O3/c1-4-5-6-7-15-14-10-11-19(3)17(22-19)9-8-13(2)16(14)12-21-18(15)20/h5,7,14,16-17H,1-2,6,8-12H2,3H3/b15-7-/t14-,16+,17+,19+/m1/s1 300.17 BXGC0047626 3-O-Methylquercetin-7-O-diglucoside-4'-O-glucoside C34H42O22 YZNWYIACYLMSHX-GJLCGWROSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(c(c4=O)OC)c3ccc(c(c3)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H42O22/c1-49-31-23(42)19-13(38)5-11(51-33-28(47)26(45)22(41)18(56-33)9-50-32-27(46)24(43)20(39)16(7-35)54-32)6-15(19)52-30(31)10-2-3-14(12(37)4-10)53-34-29(48)25(44)21(40)17(8-36)55-34/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16-,17-,18- 5-hydroxy-2-[3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 802.22 5319769 BXGC0047627 Isodiotigenin C27H44O5 LLBKWFWTEWVDKM-ZJVUSWLDSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)C[C@@H]([C@H]([C@@H]3O)O)O)C InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)11-19-16-5-6-18-23(29)24(30)20(28)12-26(18,4)17(16)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19+,20+,21+,22+,23-,24-,25+,26-,27-/m1/s1 448.32 46865737 BXGC0047628 butane C4H10 IJDNQMDRQITEOD-UHFFFAOYSA-N CCCC InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 butane 58.08 7843 NBU CHEMBL134702 BXGC0047629 n.a C19H28O11 VZJVZMMGTCURHL-SZWQPCPMSA-N OCCc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H]([C@@H]([C@H]2O)O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H28O11/c20-6-5-9-1-3-10(4-2-9)28-19-17(26)15(24)14(23)12(30-19)8-27-18-16(25)13(22)11(7-21)29-18/h1-4,11-26H,5-8H2/t11-,12-,13+,14-,15+,16-,17-,18-,19-/m1/s1 (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(2-hydroxyethyl)phenoxy]oxane-3,4,5-triol 432.16 10961007 BXGC0047630 3-Undecyne C11H20 DPWGJNPCPLQVKQ-UHFFFAOYSA-N CCCCCCCC#CCC InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-5,7,9-11H2,1-2H3 undec-3-yne 152.16 143689 BXGC0047631 acanthoside D C34H46O18 FFDULTAFAQRACT-NYYYOYJKSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+, (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 742.27 442830 BXGC0047632 Angustone A C25H26O6 KKFAKKIIFUFASS-UHFFFAOYSA-N CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C InChI=1S/C25H26O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one 422.17 15664151 50172094 CHEMBL3808919 BXGC0047633 n.a C55H66O30 BGQQTHMLLDFEBR-WJVTWTEYSA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@H]([C@H]2O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)COC(=O)C)O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C55H66O30/c1-25(58)74-22-36-41(65)44(68)46(70)53(78-36)81-48-47(80-39(63)17-13-28-11-15-31(61)33(19-28)73-4)37(23-75-26(2)59)79-54(49(48)82-52-45(69)43(67)40(64)34(20-56)77-52)85-55(24-76-38(62)16-12-27-10-14-30(60)32(18-27)72-3)50(42(66)35(21-57 1206.36 BXGC0047634 (3R,4S,6Z)-3-Methyl-4-hydroxy-6-dodecenoic acid gamma-lactone C13H22O2 LHLQGGXPUHSSSP-WZIXFXTNSA-N CCCCC/C=C\C[C@@H]1OC(=O)C[C@H]1C InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-12-11(2)10-13(14)15-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7-/t11-,12+/m1/s1 (4R,5S)-4-methyl-5-[(Z)-oct-2-enyl]oxolan-2-one 210.16 101251213 BXGC0047635 n.a C24H30O8 YBPSGTZBJNUQAI-HSGHKLBJSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C InChI=1S/C24H30O8/c1-8-22(6)10-14(27)18-23(7)11-15(31-12(2)25)19(28)21(4,5)16(23)9-17(32-13(3)26)24(18,30)20(22)29/h8,11,16-18,30H,1,9-10H2,2-7H3/t16-,17+,18+,22-,23-,24-/m0/s1 [(4aR,4bR,7R,8aR,9R,10aR)-3-acetyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-2,5,8-trioxo-6,9,10,10a-tetrahydro-4bH-phenanthren-9-yl] acetate 446.19 10072248 BXGC0047636 Quercetin 3,7,4'-triglucoside C33H40O22 JWSWVKOHVSHWQA-KVNZSPMZSA-N OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](CO)[C@H](C(C2O)O)O)c2ccc(c(c2)O)O[C@@H]2OC(CO)[C@H](C(C2O)O)O)C(C([C@@H]1O)O)O InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16?,17?,19+,20+ 5-hydroxy-2-[3-hydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 788.2 44259184 BXGC0047637 3-tert-Butylphenol C10H14O CYEKUDPFXBLGHH-UHFFFAOYSA-N Oc1cccc(c1)C(C)(C)C InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 3-tert-butylphenol 150.1 11450 CHEMBL224899 BXGC0047638 n.a C22H30O6 DCNHEHMOEMETOF-SHMRLZHBSA-N CC(=O)O[C@H]1CC/C(=C/[C@@H]2OC(=O)C(=C)[C@@H]2C/C=C(\[C@@H]2CC[C@]1(C)OO2)/C)/C InChI=1S/C22H30O6/c1-13-6-9-20(25-16(4)23)22(5)11-10-18(27-28-22)14(2)7-8-17-15(3)21(24)26-19(17)12-13/h7,12,17-20H,3,6,8-11H2,1-2,4-5H3/b13-12+,14-7-/t17-,18-,19-,20-,22-/m0/s1 390.2 BXGC0047639 (R)-14-Methylhexadecanoic acid C17H34O2 FXUKWLSZZHVEJD-MRXNPFEDSA-N CC[C@H](CCCCCCCCCCCCC(=O)O)C InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m1/s1 (14R)-14-methylhexadecanoic acid 270.26 92223663 BXGC0047640 3-methylpentadecanone C16H32O OHERYIXJQJIISS-UHFFFAOYSA-N CCCCCCCCCCCCC(C(=O)C)C InChI=1S/C16H32O/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)16(3)17/h15H,4-14H2,1-3H3 3-methylpentadecan-2-one 240.25 20648314 BXGC0047641 n.a C22H36O3 QPIUBKNTZMBLLI-ZEWQPTNTSA-N CC(=O)O[C@H]1C/C(=C/CC[C@@H](/C=C/[C@@]2([C@@H]1[C@@H](CC2)C(O)(C)C)C)C)/C InChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18+,19-,20+,22-/m0/s1 348.27 BXGC0047642 (2R,3S)-cis-epsilon-viniferin C28H22O6 FQWLMRXWKZGLFI-KLWFCIHOSA-N Oc1ccc(cc1)/C=C\c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28-/m0/s1 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 454.14 72551485 BXGC0047643 n.a C57H72O33 QAPXSRNUXIJTTL-OGJICWEZSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@H]([C@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@ InChI=1S/C57H72O33/c1-77-29-16-24(8-12-27(29)63)10-14-36(65)79-23-57(51(40(69)33(20-60)89-57)88-52(76)26-6-4-3-5-7-26)90-56-50(87-54-45(74)42(71)39(68)32(19-59)81-54)49(48(35(22-62)83-56)84-37(66)15-11-25-9-13-28(64)30(17-25)78-2)86-55-46(75)43(72)47(34(2 1284.4 BXGC0047644 n.a C27H42O7S YUFMVMIWSNVZCH-IDABPMKMSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)OS(=O)(=O)O)C InChI=1S/C27H42O7S/c1-15-7-10-27(32-14-15)16(2)24-22(33-27)13-21-19-6-5-17-11-18(28)12-23(34-35(29,30)31)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28H,6-14H2,1-4H3,(H,29,30,31)/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 510.27 BXGC0047645 15,16-Dihydrotanshindiol C C18H18O5 HSWJBFKCVPRBJO-GNGYTGERSA-N CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CC[C@H]([C@]2(C)O)O InChI=1S/C18H18O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,8,12,19,22H,4,6-7H2,1-2H3/t8?,12-,18-/m1/s1 (6R,7R)-6,7-dihydroxy-1,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 314.12 102004772 BXGC0047646 n.a C20H32 OIRFZVJHADZVMD-FQEVSTJZSA-N CC(=CCCC1=CCC[C@@H](C1)C(=C)CCC=C(C)C)C InChI=1S/C20H32/c1-16(2)9-6-11-18(5)20-14-8-13-19(15-20)12-7-10-17(3)4/h9-10,13,20H,5-8,11-12,14-15H2,1-4H3/t20-/m0/s1 272.25 BXGC0047647 N-Formylchonemorphine C24H42N2O ZROQUMPZTDXHBC-NLGFINLOSA-N OC=N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C InChI=1S/C24H42N2O/c1-16(26(4)5)20-8-9-21-19-7-6-17-14-18(25-15-27)10-12-23(17,2)22(19)11-13-24(20,21)3/h15-22H,6-14H2,1-5H3,(H,25,27)/t16-,17-,18-,19-,20+,21-,22-,23-,24+/m0/s1 N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]formamide 374.33 101938440 BXGC0047648 Elliptinone C22H14O6 TXVAHWOABLOYCD-UHFFFAOYSA-N O=C1C=C(C)C(=O)c2c1c(O)c(cc2)c1ccc2c(c1O)C(=O)C=C(C2=O)C InChI=1S/C22H14O6/c1-9-7-15(23)17-13(19(9)25)5-3-11(21(17)27)12-4-6-14-18(22(12)28)16(24)8-10(2)20(14)26/h3-8,27-28H,1-2H3 5-hydroxy-6-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione 374.08 146680 CHEMBL2023568 BXGC0047649 icariside B1 C19H30O8 OSUSRWMGHUUXBY-YARXSPMZSA-N OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C(=C=CC(=O)C)[C@](C2)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17+,19+/m0/s1 4-[(2R,4S)-2-hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]but-3-en-2-one 386.19 15628136 BXGC0047650 15,16-epoxy-neo-clerodan-1,3,13(16),14-tetraen-18,19-olide C20H24O3 NLSPLEIAOWRBOI-SIKIZQCASA-N O=C1OC[C@@]23C1=CC=C[C@@H]3[C@@]([C@@H](CC2)C)(C)CCc1cocc1 InChI=1S/C20H24O3/c1-14-6-10-20-13-23-18(21)16(20)4-3-5-17(20)19(14,2)9-7-15-8-11-22-12-15/h3-5,8,11-12,14,17H,6-7,9-10,13H2,1-2H3/t14-,17-,19+,20-/m1/s1 (6aR,7S,8R,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-6a,8,9,10-tetrahydro-1H-benzo[d][2]benzofuran-3-one 312.17 5317151 BXGC0047651 oridonin C20H28O6 SDHTXBWLVGWJFT-UHFFFAOYSA-N C=C1C2CCC3C(C1=O)(C2O)C1(O)OCC23C(O)CCC(C2C1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3 364.19 3576890 CHEMBL1980693 BXGC0047652 14(alpha-Methyl butyryl)-2E,8Z,10E-atractylentriol C19H24O4 FPLZCZIWZSNUDH-PAINNBHKSA-N OC/C=C/C#CC#C/C=C\C=C\C(CCOC(=O)C(CC)C)O InChI=1S/C19H24O4/c1-3-17(2)19(22)23-16-14-18(21)13-11-9-7-5-4-6-8-10-12-15-20/h7,9-13,17-18,20-21H,3,14-16H2,1-2H3/b9-7-,12-10+,13-11+ [(4E,6Z,12E)-3,14-dihydroxytetradeca-4,6,12-trien-8,10-diynyl] 2-methylbutanoate 316.17 5319532 BXGC0047653 AIDS186139 C12H16O5 REPZTFJHHCCRRS-DVYMNCLGSA-N O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1ccccc1 InChI=1S/C12H16O5/c1-7-9(13)10(14)11(15)12(16-7)17-8-5-3-2-4-6-8/h2-7,9-15H,1H3/t7-,9-,10+,11-,12-/m1/s1 (2R,3S,4S,5R,6R)-2-methyl-6-phenoxyoxane-3,4,5-triol 240.1 11379460 BXGC0047654 n.a C20H32O3 PIJPBDSFAHXVGP-HXBCMNQYSA-N O[C@@H]1C[C@](C)(C=C2[C@@H]1[C@@]1(C)[C@H](O)CCC([C@H]1CC2)(C)C)[C@@H]1CO1 InChI=1S/C20H32O3/c1-18(2)8-7-15(22)20(4)14(18)6-5-12-9-19(3,16-11-23-16)10-13(21)17(12)20/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14-,15-,16+,17+,19+,20-/m1/s1 320.24 BXGC0047655 n.a C21H24O7 PRUZGIISEPDMEU-YDYULBBASA-N COC(=O)[C@@]12CCCC3=C2[C@@H](O[C@H]1O)C[C@H]([C@@]13C[C@H](OC1=O)c1cocc1)C InChI=1S/C21H24O7/c1-11-8-14-16-13(4-3-6-20(16,17(22)25-2)18(23)27-14)21(11)9-15(28-19(21)24)12-5-7-26-10-12/h5,7,10-11,14-15,18,23H,3-4,6,8-9H2,1-2H3/t11-,14+,15+,18-,20+,21-/m1/s1 388.15 BXGC0047656 (2Z,4E)-N-Isobutyl-2,4-dodecadiene-8,10-diynamide C16H21NO FOAKNWSNLWCNHO-MRBUWEIXSA-N CC#CC#CCC/C=C/C=C\C(=NCC(C)C)O InChI=1S/C16H21NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12- (2Z,4E)-N-(2-methylpropyl)dodeca-2,4-dien-8,10-diynamide 243.16 11160877 CHEMBL456783 BXGC0047657 n.a C30H26O12 UWXGIJKBCAIMFK-UHFFFAOYSA-N COc1cc(ccc1OC(=Cc1ccc(c(c1)OC)O)C(=O)O)C=C(C(=O)O)Oc1ccc(cc1OC)C=CC(=O)O InChI=1S/C30H26O12/c1-38-23-13-18(4-8-20(23)31)15-26(29(34)35)42-22-10-6-19(14-25(22)40-3)16-27(30(36)37)41-21-9-5-17(7-11-28(32)33)12-24(21)39-2/h4-16,31H,1-3H3,(H,32,33)(H,34,35)(H,36,37) 578.14 BXGC0047658 Kaura-16-ene-14beta,15beta-diol C20H32O2 HGUZTKWPZYWZQU-CTGXHRHHSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)([C@@H]2O)CC[C@H]1[C@@]3(C)CCCC1(C)C InChI=1S/C20H32O2/c1-12-13-6-7-15-19(4)10-5-9-18(2,3)14(19)8-11-20(15,16(12)21)17(13)22/h13-17,21-22H,1,5-11H2,2-4H3/t13-,14+,15-,16+,17+,19+,20+/m0/s1 304.24 101168859 CHEMBL3426520 BXGC0047659 n.a C40H60O6 XWJQKJGYCVQLON-GRBTWQKKSA-N C[C@H](C[C@H]1O[C@H]2[C@@H](O1)c1cc(C(C)C)c(c(c1[C@@]1([C@@H]2C(C)(C)CCC1)C)O)O)CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C40H60O6/c1-22(2)25-21-26-30(32(42)31(25)41)40(9)19-10-16-37(5,6)35(40)34-33(26)45-29(46-34)20-23(3)12-14-27-24(4)13-15-28-38(27,7)17-11-18-39(28,8)36(43)44/h21-23,27-29,33-35,41-42H,4,10-20H2,1-3,5-9H3,(H,43,44)/t23-,27-,28-,29+,33-,34-,35-,38+, 636.44 BXGC0047660 Funtumine C21H35NO POWBIOMTXFDIOP-UHFFFAOYSA-N NC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(=O)C)C)C InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3 1-(3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone 317.27 410825 BXGC0047661 Kumanon H C45H44O11 DKBPTKFKCCNXNH-QXGWMLRCSA-N CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](CC(=C[C@@H]1c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)C)c1ccc(cc1O)O)C InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32- 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one 760.29 5281668 CHEMBL506234 BXGC0047662 2,5-Dimethylcyclopentanone C7H12O MKLARKDYEBNZFK-UHFFFAOYSA-N CC1CCC(C1=O)C InChI=1S/C7H12O/c1-5-3-4-6(2)7(5)8/h5-6H,3-4H2,1-2H3 2,5-dimethylcyclopentan-1-one 112.09 96826 BXGC0047663 Taxawallin F C26H38O9 SGZHKJOBEGSWHS-IKUFABFJSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1([C@H](C2)C(=C)[C@@H](O)C[C@@H]1OC(=O)C)C)OC(=O)C)C(O)(C)C InChI=1S/C26H38O9/c1-12-17-10-26(24(6,7)32)11-19(33-14(3)27)13(2)21(26)22(31)23(35-16(5)29)25(17,8)20(9-18(12)30)34-15(4)28/h17-20,22-23,30-32H,1,9-11H2,2-8H3/t17-,18+,19+,20+,22-,23+,25+,26+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5-diacetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] acetate 494.25 5321658 BXGC0047664 Gusanlungionoside D C25H42O11 ZUTSCUCRFVUYIA-JLMNZIKLSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C25H42O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h8,12-13,15-24,26,28-32H,6-7,9-10H2,1-5H3/t12-,13+,15+,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1 (4R)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one 518.27 53355123 50349820 CHEMBL1813176 BXGC0047665 (2R)-3alpha-Methyl-4alpha-[bis(4-methoxy-1,3-benzodioxole-6-yl)methyl]tetrahydrofuran-2-ol C22H24O8 SNBUNJUZIKRKCA-MHLYXQECSA-N COc1cc(cc2c1OCO2)C([C@@H]1CO[C@H]([C@@H]1C)O)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H24O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,11,14,19,22-23H,8-10H2,1-3H3/t11-,14-,22-/m1/s1 (2R,3R,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-ol 416.15 11704381 CHEMBL496846 BXGC0047666 n.a C48H72O19 NUXMXYUOCFBORQ-UOYHPMPVSA-N OC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(C2(C)C)CC[C@]2(C3CC=C3C2(C)CC[C@]2(C3C[C@@]3(C)C[C@@H]2OC3=O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-4 952.47 BXGC0047667 Norleucine C6H13NO2 LRQKBLKVPFOOQJ-UHFFFAOYSA-N CCCCC(C(=O)O)N InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) 2-azaniumylhexanoate 131.09 9475 BXGC0047668 n.a C19H13NO4 FTZMLNMSFGGSHW-UHFFFAOYSA-N COc1c(=O)ccc2c1c1ccc3c(c1[nH]c2)cc1c(c3)OCO1 InChI=1S/C19H13NO4/c1-22-19-14(21)5-3-11-8-20-18-12(17(11)19)4-2-10-6-15-16(7-13(10)18)24-9-23-15/h2-8,20H,9H2,1H3 4-methoxy-12H-[1,3]benzodioxolo[5,6-c]phenanthridin-3-one 319.08 BXGC0047669 n.a C41H30O28 ZDHWXODWIIRYAA-RRKIJAIGSA-N OC(=O)C[C@]12OC(=O)[C@@H]([C@H]2c2c(cc(c(c2O)O)O)C(=O)O[C@H]2[C@@H](O[C@H]3[C@H]([C@@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC3)cc(c(c2O)O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)OC1=O InChI=1S/C41H30O28/c42-12-1-8(2-13(43)23(12)49)34(57)68-39-33(66-37(60)11-5-16(46)26(52)30(56)21(11)22-31-38(61)69-41(22,6-18(47)48)40(62)67-31)32-27(53)17(64-39)7-63-35(58)9-3-14(44)24(50)28(54)19(9)20-10(36(59)65-32)4-15(45)25(51)29(20)55/h1-5,17,22,27, 970.09 BXGC0047670 Stigmasterin C29H48O HCXVJBMSMIARIN-NKMAIEQZSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24-,25-,26+,27-,28+,29-/m1/s1 (3S,8R,9R,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 11870462 BXGC0047671 Xanthatin-1,5alpha-epoxide (5) C15H18O4 NGAVJIMZMAIVPV-ONKXGGSUSA-N CC(=O)/C=C/[C@]12O[C@@H]2C[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C InChI=1S/C15H18O4/c1-8-6-12-11(10(3)14(17)18-12)7-13-15(8,19-13)5-4-9(2)16/h4-5,8,11-13H,3,6-7H2,1-2H3/b5-4+/t8-,11+,12-,13+,15-/m0/s1 262.12 14633041 233121 BXGC0047672 n.a C15H20O5 SUOIJKKBQZQUME-RFPYWGSLSA-N OO[C@@H]1CC/C(=C/[C@H]([C@H]2[C@H](CC1=C)OC(=O)C2=C)O)/C InChI=1S/C15H20O5/c1-8-4-5-12(20-18)9(2)7-13-14(11(16)6-8)10(3)15(17)19-13/h6,11-14,16,18H,2-5,7H2,1H3/b8-6+/t11-,12-,13+,14+/m1/s1 280.13 BXGC0047673 celaxanthin C40H54O YYAZSYBBIFIQJT-DRTFDKPYSA-N OC1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/C=C(C)C)\C)\C)\C)/C)/C)C InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 550.42 12302621 BXGC0047674 ETHYL BENZOATE C9H10O2 MTZQAGJQAFMTAQ-WFVSFCRTSA-N CCOC(=O)c1ccc(cc1)[2H] InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3/i3D ethyl 4-deuteriobenzoate 150.07 11240586 BXGC0047675 n.a C19H30N8O9 QKJJCZYFXJCKRX-GGOOVPPYSA-N OC[C@@H](C(=N[C@@H]1C=C[C@@H](O[C@H]1[C@@](C(=O)O)(C[C@@H](CNC(=N)N)O)O)n1cc(CO)c(=N)nc1O)O)N InChI=1S/C19H30N8O9/c20-10(7-29)15(31)25-11-1-2-12(27-5-8(6-28)14(21)26-18(27)34)36-13(11)19(35,16(32)33)3-9(30)4-24-17(22)23/h1-2,5,9-13,28-30,35H,3-4,6-7,20H2,(H,25,31)(H,32,33)(H2,21,26,34)(H4,22,23,24)/t9-,10-,11+,12+,13+,19+/m0/s1 514.21 BXGC0047676 cimicifugoside C37H54O11 XUJMHSCMPCZWOV-DMMGXQSLSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+ 674.37 102004880 BXGC0047677 podorhizol C22H24O8 UNWCWBJEKCTIML-PNHOKKKMSA-N COc1cc(cc(c1OC)OC)[C@H]([C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2)O InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1 (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 416.15 9931715 CHEMBL512541 BXGC0047678 glucoraphanin C12H23NO10S3 GMMLNKINDDUDCF-JRWRFYLSSA-N OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CCCC[S@](=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25-/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-[(R)-methylsulfinyl]-N-sulfooxypentanimidothioate 437.05 76957235 BXGC0047679 Azadirone C28H36O4 XXIKKMLIDXLAIK-RFKFVWFBSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/s1 [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 436.26 10906239 CHEMBL1215753 BXGC0047680 D-CANALINE C4H10N2O3 FQPGMQABJNQLLF-GSVOUGTGSA-N N[C@@H](C(=O)O)CCON InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1 (2R)-2-amino-4-aminooxybutanoic acid 134.07 10176161 BXGC0047681 5''-O-Syringoylkelampayoside A C29H38O17 JXFLXUHEPVEMKK-UTDQSPDHSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)COC(=O)c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)30)26(35)43-11-29(36)12-44-28(25(29)34)42-10-19-21(31)22(32)23(33)27(46-19)45-14-8-17(39-3)24(41-5)18(9-14)40-4/h6-9,19,21-23,25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 658.21 24766792 CHEMBL1076765 BXGC0047682 n.a C15H16O5 DHPRUYOAVJPBDN-FLCCKXIQSA-N C=C[C@@]1(C)[C@H]2CC3=C(C(=O)O[C@@]3([C@@H]1OC(=O)C2=C)O)C InChI=1S/C15H16O5/c1-5-14(4)9-6-10-8(3)12(17)20-15(10,18)13(14)19-11(16)7(9)2/h5,9,13,18H,1-2,6H2,3-4H3/t9-,13+,14-,15-/m0/s1 276.1 BXGC0047683 n.a C39H66N2O29 UNMLVGNWZDHBRA-GZQLXHBESA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)N=C(O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)N=C(O)C InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44, 1026.38 BXGC0047684 4-[(2R,3S)-4-(4-Hydroxy-3-Methoxyphenyl)-2,3-Dimethylbutyl]Benzene-1,2-Diol C19H24O4 QKHJBWUGXMKHAK-OLZOCXBDSA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)C InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)18(22)10-14)13(2)9-15-5-7-17(21)19(11-15)23-3/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13+/m1/s1 4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol 316.17 122821 CHEMBL400065 BXGC0047685 Flavoyadorinin A C23H24O12 NULDUMWEBSEHPR-LNNZMUSMSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23+/m1/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 5491385 CHEMBL563399 BXGC0047686 Mallophenol B C26H34O12 CFHLLMJNDISYRP-XIXHQSTFSA-N C[C@@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C InChI=1S/C26H34O12/c1-12-7-15(27)10-25(3,4)26(12,35)6-5-13(2)37-24-22(33)21(32)20(31)18(38-24)11-36-23(34)14-8-16(28)19(30)17(29)9-14/h5-9,13,18,20-22,24,28-33,35H,10-11H2,1-4H3/b6-5+/t13-,18-,20-,21+,22-,24-,26-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 538.21 11156928 BXGC0047687 n.a C27H30O17 FDRQPMVGJOQVTL-QUGXUONWSA-N OC[C@H]1O[C@@H](OC[C@@H]2O[C@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15+,17-,18-,20+,21-,22-,23+,26-,27-/m1/s1 626.15 BXGC0047688 [?]one C14H10N2O KXBQYMQMSNZAKO-UHFFFAOYSA-N O=C1CCc2c3n1c1ccccc1c3ccn2 InChI=1S/C14H10N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-4,7-8H,5-6H2 222.08 76316632 CHEMBL2296051 BXGC0047689 n.a C21H23O10 JUNQVPKWBLFCKN-GQUPQBGVSA-N OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(cc3O[C+]2c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H23O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-28H,8,20H2/q+1/t16-,17-,18+,19-,21-/m1/s1 433.11 BXGC0047690 alpha-irone C14H22O JZQOJFLIJNRDHK-CMDGGOBGSA-N CC(=O)/C=C/C1C(=CCC(C1(C)C)C)C InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+ (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one 206.17 5371002 CHEMBL3183603 BXGC0047691 n.a C17H16O4 JTAOIOJXOYUGRH-DLBZAZTESA-N OC[C@H]1O[C@@H](C=C1c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C17H16O4/c18-10-17-15(11-1-5-13(19)6-2-11)9-16(21-17)12-3-7-14(20)8-4-12/h1-9,16-20H,10H2/t16-,17+/m0/s1 284.1 BXGC0047692 Gefitinib C22H24ClFN4O3 XGALLCVXEZPNRQ-UHFFFAOYSA-N COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine 446.15 123631 DB00317 IRE 5447 CHEMBL939 BXGC0047693 n.a C21H26N2O3 WBKBNNAWNPDPHB-ZPYPVQIUSA-N CC[C@H]1[C@@H]2CCN3[C@H]1[C@]1(C(=C2C(=O)OC)Nc2c1cccc2OC)CC3 InChI=1S/C21H26N2O3/c1-4-12-13-8-10-23-11-9-21(19(12)23)14-6-5-7-15(25-2)17(14)22-18(21)16(13)20(24)26-3/h5-7,12-13,19,22H,4,8-11H2,1-3H3/t12-,13-,19+,21+/m0/s1 354.19 BXGC0047694 Gentamicins C21H43N5O7 CEAZRRDELHUEMR-UHFFFAOYSA-N CNC(C1CCC(C(O1)OC1C(N)CC(C(C1O)OC1OCC(C(C1O)NC)(C)O)N)N)C InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3 2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol 477.32 3467 DB00798 CHEMBL329592 BXGC0047695 4-Gingesulfonic acid C15H22O6S YJMGVBJYAHWWPU-UHFFFAOYSA-N CCCC(S(=O)(=O)O)CC(=O)CCc1ccc(c(c1)OC)O InChI=1S/C15H22O6S/c1-3-4-13(22(18,19)20)10-12(16)7-5-11-6-8-14(17)15(9-11)21-2/h6,8-9,13,17H,3-5,7,10H2,1-2H3,(H,18,19,20) 8-(4-hydroxy-3-methoxyphenyl)-6-oxooctane-4-sulfonic acid 330.11 22298189 BXGC0047696 n.a C28H32O15 MFAXEOJBTQFANX-IKEOEQQYSA-N OC[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)c1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C28H32O15/c1-38-22-17(21-16(19(34)24(22)39-2)13(32)7-14(41-21)11-3-5-12(31)6-4-11)23-25(20(35)18(33)15(8-29)42-23)43-27-26(36)28(37,9-30)10-40-27/h3-7,15,18,20,23,25-27,29-31,33-37H,8-10H2,1-2H3/t15-,18-,20-,23+,25-,26-,27-,28+/m0/s1 608.17 BXGC0047697 n.a C45H72O19 VGWBUQPQZOSEEG-UROMMIOCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H 916.47 BXGC0047698 Gomisin R C22H24O7 HOPDFAWBFXSPSA-PJYBLOJUSA-N COc1c2OCOc2cc2c1c1c(C[C@H]([C@H]([C@H]2O)C)C)cc2c(c1OC)OCO2 InChI=1S/C22H24O7/c1-10-5-12-6-14-19(28-8-26-14)21(24-3)16(12)17-13(18(23)11(10)2)7-15-20(22(17)25-4)29-9-27-15/h6-7,10-11,18,23H,5,8-9H2,1-4H3/t10-,11-,18-/m1/s1 400.15 15658448 BXGC0047699 1,7-Bis[3-Methoxy-4-Acetylphenyl]Hepta-1,6-Diene-3,5-Dione C25H24O6 MRTGAHVLTQFFKG-NXZHAISVSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)C(=O)C)ccc1C(=O)C InChI=1S/C25H24O6/c1-16(26)22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(17(2)27)25(14-19)31-4/h5-14H,15H2,1-4H3/b9-5+,10-6+ (1E,6E)-1,7-bis(4-acetyl-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 420.16 44582616 CHEMBL516282 BXGC0047700 (+)-cis-Vitisin A C56H42O12 XAXVWWYPKOGXSY-DMIXDNEMSA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(ccc2O)/C=C\c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2cc(O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,4 906.27 102120913 BXGC0047701 n.a C15H26O3 MVIRDLIVVBWEQK-DHMWGJHJSA-N O[C@H]1CC[C@]2([C@@]1(C[C@@H](CC2)C(O)(C)C)C(=O)C)C InChI=1S/C15H26O3/c1-10(16)15-9-11(13(2,3)18)5-7-14(15,4)8-6-12(15)17/h11-12,17-18H,5-9H2,1-4H3/t11-,12+,14+,15+/m1/s1 254.19 BXGC0047702 Gingerdione C17H24O4 GLDLHWDGRIFOKH-QINSGFPZSA-N CCCCCC(=O)/C=C(/CCc1ccc(c(c1)OC)O)\O InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-12,19-20H,3-7,9H2,1-2H3/b15-12- (Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-3-en-5-one 292.17 5281774 BXGC0047703 Norcaesalpinin A C23H30O7 SOBRISMVUYEESV-XCTTXMKUSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=O)[C@@H]1CC2)O)(C)C InChI=1S/C23H30O7/c1-12(24)29-18-11-21(3,4)23(27)8-6-14-16(22(23,5)20(18)30-13(2)25)10-17-15(19(14)26)7-9-28-17/h7,9,14,16,18,20,27H,6,8,10-11H2,1-5H3/t14-,16+,18+,20+,22+,23-/m1/s1 [(1R,2S,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate 418.2 11015267 CHEMBL464365 BXGC0047704 Conferol C24H30O4 MCTDXPDDZLFJHR-LOCCHRAXSA-N CC1=CC[C@@H]2[C@]([C@@H]1COc1ccc3c(c1)oc(=O)cc3)(C)CC[C@H](C2(C)C)O InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20-21,25H,9,11-12,14H2,1-4H3/t18-,20+,21-,24-/m1/s1 7-[[(1R,4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]chromen-2-one 382.21 11898466 BXGC0047705 quercetin 3-sophorotrioside C33H40O22 IQBMWEYFKNVACH-MEBVLIOMSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C33H40O22/c34-6-15-19(41)23(45)26(48)31(50-15)54-29-24(46)20(42)17(8-36)52-33(29)55-30-25(47)21(43)16(7-35)51-32(30)53-28-22(44)18-13(40)4-10(37)5-14(18)49-27(28)9-1-2-11(38)12(39)3-9/h1-5,15-17,19-21,23-26,29-43,45-48H,6-8H2/t15-,16-,17-,19-,20- 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 788.2 5282167 BXGC0047706 Methylstyrylcarbinol C10H12O ZIJWGEHOVHJHKB-FPLPWBNLSA-N CC(/C=C\c1ccccc1)O InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3/b8-7- (Z)-4-phenylbut-3-en-2-ol 148.09 11469151 BXGC0047707 5Alpha-Epoxyalantolactone C15H20O3 YIQKVCDNUFDAHB-HKKVUVRFSA-N O=C1O[C@H]2[C@@H](C1=C)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C InChI=1S/C15H20O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11+,12-,14+,15-/m0/s1 248.14 474521 CHEMBL2332657 BXGC0047708 n.a C19H19NO5 WKFUCDKSFITCAL-STXHMFSFSA-N COc1cc2c(cc1O)C[C@H]1N(=O)([C@@H]2Cc2c1cc1c(c2)OCO1)C InChI=1S/C19H19NO5/c1-20(22)14-3-10-5-16(21)17(23-2)7-12(10)15(20)4-11-6-18-19(8-13(11)14)25-9-24-18/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-,20-/m1/s1 341.13 BXGC0047709 9-methylfluorene C14H12 ZVEJRZRAUYJYCO-UHFFFAOYSA-N CC1c2ccccc2c2c1cccc2 InChI=1S/C14H12/c1-10-11-6-2-4-8-13(11)14-9-5-3-7-12(10)14/h2-10H,1H3 9-methyl-9H-fluorene 180.09 17299 BXGC0047710 Sodium Danshensu C9H10O5.Na ZMMKVDBZTXUHFO-DDWIOCJRSA-M OC(=O)[C@@H](Cc1ccc(c(c1)O)[O-])O.[Na+] InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1/t8-;/m1./s1 sodium;4-[(2R)-2-carboxy-2-hydroxyethyl]-2-hydroxyphenolate 197.04 23693207 BXGC0047711 Sculponeatin N C20H28O4 CRJKTSIXXJOHPU-PULXTJHUSA-N OC[C@@H]1C(C)(C)CCC[C@@]21COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O InChI=1S/C20H28O4/c1-12-13-5-6-14-19(8-4-7-18(2,3)15(19)10-21)11-24-17(23)20(14,9-13)16(12)22/h13-15,21H,1,4-11H2,2-3H3/t13-,14+,15-,19-,20+/m1/s1 332.2 49870969 CHEMBL2022475 BXGC0047712 benzofulvene C10H8 HVVZVBWIBBTXAJ-UHFFFAOYSA-N C=C1C=Cc2c1cccc2 InChI=1S/C10H8/c1-8-6-7-9-4-2-3-5-10(8)9/h2-7H,1H2 1-methylideneindene 128.06 75581 BXGC0047713 11-octadecenoic acid C18H34O2 UWHZIFQPPBDJPM-BQYQJAHWSA-N CCCCCC/C=C/CCCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+ (E)-octadec-11-enoic acid 282.26 5281127 BXGC0047714 1,5-dihydroxy-3-methoxy-7-methylanthraquinone C16H12O5 LLZYZGMVXFGQAY-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc(cc1O)C InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)10-5-8(21-2)6-12(18)14(10)15(9)19/h3-6,17-18H,1-2H3 1,5-dihydroxy-3-methoxy-7-methylanthracene-9,10-dione 284.07 15138599 CHEMBL472221 BXGC0047715 riddelliine C18H23NO6 SVCNNZDUGWLODJ-RAYFHMIRSA-N C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1 349.15 5281744 BXGC0047716 Ustusolate E C21H26O6 NTEIYTQTTHYBTI-BEFOBABASA-N O=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O InChI=1S/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3/b6-4+,8-5+/t15-,17+,20+,21+/m1/s1 [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate 374.17 44480472 CHEMBL1078135 BXGC0047717 3-Epischelhammericine C19H23NO3 INWABDLQHCTFEM-UHFFFAOYSA-N COC1CC=C2C3(C1)N(CCCc1c3ccc3c1OCO3)CC2 InChI=1S/C19H23NO3/c1-21-14-5-4-13-8-10-20-9-2-3-15-16(19(13,20)11-14)6-7-17-18(15)23-12-22-17/h4,6-7,14H,2-3,5,8-12H2,1H3 313.17 5317117 BXGC0047718 n.a C20H32O2 UHNMVCWNKMIXPZ-PJBUMPDVSA-N C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)[C@H](O)CC[C@]3(C)CO)C1 InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(3,13-21)11-9-17(22)20(15,16)4/h5-6,15-17,21-22H,1,7-13H2,2-4H3/t15-,16-,17-,18-,19-,20+/m1/s1 304.24 BXGC0047719 Methyl demethoxycarbonylchanofruticosinate C21H24N2O3 DQJVZFCMYXOSQZ-FHBRLQHDSA-N COC(=O)[C@@]12CC[C@]34[C@H]5[C@@]2([C@H](CN5CCC3)C(=O)C4)c2c(N1)cccc2 InChI=1S/C21H24N2O3/c1-26-18(25)20-9-8-19-7-4-10-23-12-14(16(24)11-19)21(20,17(19)23)13-5-2-3-6-15(13)22-20/h2-3,5-6,14,17,22H,4,7-12H2,1H3/t14-,17+,19-,20-,21+/m1/s1 352.18 25104767 BXGC0047720 (R)-3-Octanol C8H18O NMRPBPVERJPACX-MRVPVSSYSA-N CCCCC[C@@H](CC)O InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1 (3R)-octan-3-ol 130.14 445789 BXGC0047721 delphinidin 3-O-(6-O-p-coumaroylglucoside)-5-O-(6-O-malonylglucoside) C39H38O22 LXITVYYZHYMDFB-AWJFVBHYSA-O O=C(C=Cc1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5- 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid 860.2 441702 BXGC0047722 n.a C15H8O11S WDSQQUKUBNMNRX-UHFFFAOYSA-M COc1c([O-])cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OS(=O)(=O)O)O InChI=1S/C15H8O11S/c1-23-11-6(16)2-4-9-8-5(15(19)25-13(9)11)3-7(26-27(20,21)22)10(17)12(8)24-14(4)18/h2-3,16-17H,1H3,(H,20,21,22)/p-1 394.97 BXGC0047723 Astrasieversianin XV C46H76O17 KQSZHSKJNNXOTD-FWLWVOKOSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1C[C@H]2[C@]3(C)C[C@@H]([C@@H]([C@@]3(C)CC[C@]32[C@@]2([C@@H]1C(C)(C)[C@H](CC2)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C3)[C@@]1(C)CC[C@H](O1)C(O)(C)C)O InChI=1S/C46H76O17/c1-20-28(50)31(53)33(55)38(59-20)62-34-30(52)23(49)18-58-39(34)61-26-10-12-46-19-45(46)14-13-42(6)35(44(8)11-9-27(63-44)41(4,5)56)21(47)16-43(42,7)25(45)15-24(36(46)40(26,2)3)60-37-32(54)29(51)22(48)17-57-37/h20-39,47-56H,9-19H2,1-8H3/t 900.51 92043815 BXGC0047724 Vaginatin C20H30O4 IVSKJBHOJBAMEK-VGOFMYFVSA-N C/C=C(/C(=O)OC1C=C(C)CCC2(C1(C)C(=O)CC2C(C)C)O)\C InChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7+ (8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl) (E)-2-methylbut-2-enoate 334.21 101289771 BXGC0047725 (R,Z)-alpha-bisabolene C15H24 YHBUQBJHSRGZNF-GSHXUFRSSA-N CC(=CC/C=C(\[C@@H]1CCC(=CC1)C)/C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m0/s1 (4R)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene 204.19 13252683 BXGC0047726 erioflorin acetate C21H26O7 RXIZKFBTUOTBOZ-PTZLTHSXSA-N CC(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@H]([C@@H]2[C@@H](/C=C\1/C)OC(=O)C2=C)OC(=O)C(=C)C InChI=1S/C21H26O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,14-18H,1,4,8-9H2,2-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1 390.17 5281443 BXGC0047727 lycoramine C17H23NO3 GJRMHIXYLGOZSE-JDFRZJQESA-N COc1ccc2c3c1O[C@@H]1[C@]3(CC[C@@H](C1)O)CCN(C2)C InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17-/m0/s1 289.17 443723 CHEMBL469638 BXGC0047728 hypaconitine C33H45NO10 FIDOCHXHMJHKRW-VHQVDBNASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/ 615.3 441737 BXGC0047729 n.a C33H38O10 IXFDRCYQIQGSHW-YJZJOYDFSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C1[C@]14OC(=O)C(=C1C[C@@H]1[C@]([C@@H]4C[C@]3(O)[C@@H]3[C@H]2C3)(C)[C@@H]2C[C@@H]2[C@H]1COC(=O)C)CO)C)/C InChI=1S/C33H38O10/c1-12(28(38)41-5)23-24-26-31(4,27(37)25(23)36)20-8-21(20)32(26,40)9-22-30(3)17-6-14(17)16(11-42-13(2)35)18(30)7-19-15(10-34)29(39)43-33(19,22)24/h14,16-18,20-22,27,34,37,40H,6-11H2,1-5H3/b23-12-/t14-,16-,17-,18+,20-,21+,22+,27+,30+,31+, 594.25 54671541 BXGC0047730 Pseudoguaianolide C15H22O3 BOPADYWRUULRBD-MBICNOSFSA-N C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)[C@@H](O)CC[C@H]1[C@@H](C2)C InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13+,15+/m1/s1 (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one 250.16 10399864 CHEMBL1165514 BXGC0047731 peoniflorin C23H28O11 YKRGDOXKVOZESV-WRJNSLSBSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 480.16 442534 CHEMBL4303209 BXGC0047732 4-ethoxymethylphenyl 4-hydroxybenzyl ether C16H18O3 WJSPJKHTVCZJHC-UHFFFAOYSA-N CCOCc1ccc(cc1)OCc1ccc(cc1)O InChI=1S/C16H18O3/c1-2-18-11-13-5-9-16(10-6-13)19-12-14-3-7-15(17)8-4-14/h3-10,17H,2,11-12H2,1H3 4-[[4-(ethoxymethyl)phenoxy]methyl]phenol 258.13 5317234 BXGC0047733 n.a C21H26O8 NRJLISOUBCLESH-MPRWROEXSA-N CC(=O)OC/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O2)/COC(=O)C InChI=1S/C21H26O8/c1-12-20-18(28-15(4)24)8-16(10-26-13(2)22)6-5-7-17(11-27-14(3)23)9-19(20)29-21(12)25/h6,9,18-20H,1,5,7-8,10-11H2,2-4H3/b16-6-,17-9-/t18-,19+,20+/m0/s1 406.16 BXGC0047734 Longikaurin C C22H30O6 HSMCZGYOVWATPU-AQXMTESMSA-N CC(=O)OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O InChI=1S/C22H30O6/c1-12-14-5-6-15-20-8-4-7-19(3,10-27-13(2)23)16(20)18(25)22(26,28-11-20)21(15,9-14)17(12)24/h14-16,18,25-26H,1,4-11H2,2-3H3/t14-,15+,16-,18+,19+,20-,21+,22+/m1/s1 390.2 44586034 CHEMBL519320 BXGC0047735 Exozoline C22H25NO RWXJTTWAZYKEKZ-UHFFFAOYSA-N CC(C1CCC2(CC1c1c(O2)ccc2c1[nH]c1c2cccc1)C)C InChI=1S/C22H25NO/c1-13(2)14-10-11-22(3)12-17(14)20-19(24-22)9-8-16-15-6-4-5-7-18(15)23-21(16)20/h4-9,13-14,17,23H,10-12H2,1-3H3 319.19 5317308 BXGC0047736 n.a C29H50O SXXCAAVOWOSERF-KZTUFGNRSA-N CC[C@@H](C(C)C)CC[C@H]([C@@H]1C[C@H]2[C@](C1)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)22-16-27-25-11-10-23-17-24(30)12-15-29(23,6)26(25)13-14-28(27,5)18-22/h10,19-22,24-27,30H,7-9,11-18H2,1-6H3/t20-,21-,22-,24-,25-,26+,27-,28-,29+/m1/s1 414.39 BXGC0047737 8-Prenylnaringenin C20H20O5 LPEPZZAVFJPLNZ-GOSISDBHSA-N CC(=CCc1c(O)cc(c2c1O[C@H](CC2=O)c1ccc(cc1)O)O)C InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m1/s1 (2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 340.13 676407 BXGC0047738 n.a C15H20O4 FIUDTZHBGKDMPY-VFRUPCFZSA-N C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2[C@H](CC(=C)C(=O)CC1)O)C InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6,10,12-14,17H,2,4-5,7H2,1,3H3/b8-6+/t10-,12-,13+,14+/m0/s1 264.14 BXGC0047739 Gomisin J C21H24O5 GCEZTYNTOTZPMN-UHFFFAOYSA-N CCCCC(c1cc(O)c2c(c1)OC(c1c2cc(cc1)C(=O)O)(C)C)O InChI=1S/C21H24O5/c1-4-5-6-16(22)13-10-17(23)19-14-9-12(20(24)25)7-8-15(14)21(2,3)26-18(19)11-13/h7-11,16,22-23H,4-6H2,1-3H3,(H,24,25) 1-hydroxy-3-(1-hydroxypentyl)-6,6-dimethylbenzo[c]chromene-9-carboxylic acid 356.16 6455303 BXGC0047740 n.a C23H34O3 IXSGXUXGUNZCPE-NXVNVTKWSA-N C/C=C\1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C InChI=1S/C23H34O3/c1-5-18-21(25)13-20-17-7-6-15-12-16(26-14(2)24)8-10-22(15,3)19(17)9-11-23(18,20)4/h5,15-17,19-20H,6-13H2,1-4H3/b18-5-/t15-,16+,17+,19-,20-,22-,23+/m0/s1 358.25 BXGC0047741 Beta-Hederin C41H66O11 IBAJNOZMACNWJD-HVUPOBLPSA-N O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27- (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 734.46 441929 CHEMBL502407 BXGC0047742 n.a C10H18O3 XZDUDSXRVQCEKT-JLIMGVALSA-N OC[C@@H]([C@H]1CC[C@@](O1)(C)[C@H]1CO1)C InChI=1S/C10H18O3/c1-7(5-11)8-3-4-10(2,13-8)9-6-12-9/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+,10-/m0/s1 186.13 BXGC0047743 Rehmaglutin B C9H13ClO5 IRXIOTLCTXBESO-DSTLYXNISA-N OC1O[C@@H]2OC[C@]3([C@@H]2[C@@H](C1)[C@H](O)[C@H]3Cl)O InChI=1S/C9H13ClO5/c10-7-6(12)3-1-4(11)15-8-5(3)9(7,13)2-14-8/h3-8,11-13H,1-2H2/t3-,4?,5-,6+,7-,8+,9-/m1/s1 236.05 5320904 BXGC0047744 gardenoin B C31H42O5 XSIGSTVCMUBHQD-PDRQEGEBSA-N COC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3C[C@@H]3[C@H]1C(=C)C(=O)O3)(C)CC[C@@H]2[C@@H](Cc1occ(c1)C)C)C InChI=1S/C31H42O5/c1-18-13-21(35-16-18)14-19(2)22-7-9-29(5)24-15-23-26(20(3)27(33)36-23)31(10-8-25(32)34-6)17-30(24,31)12-11-28(22,29)4/h13,16,19,22-24,26H,3,7-12,14-15,17H2,1-2,4-6H3/t19-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1 494.3 44627502 CHEMBL1087270 BXGC0047745 n.a C31H52O VBQVTHCWRYGUOX-UNJSZJMMSA-N CC(=CCCC[C@@]1(C)CC[C@]2([C@@](C1)(C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CC[C@H](O3)C2(C)C)C)C)C InChI=1S/C31H52O/c1-22(2)11-9-10-15-27(5)17-19-29(7)24-13-12-23-26(3,4)25-14-16-31(23,32-25)30(24,8)20-18-28(29,6)21-27/h11,23-25H,9-10,12-21H2,1-8H3/t23-,24-,25+,27+,28+,29-,30-,31-/m1/s1 440.4 BXGC0047746 Sarcovagine D C28H44N2O2 VWQAUBJBEMSAFZ-SLUAWNDNSA-N C/C=C(/C(=NC1=CC[C@]2(C(C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,14,18-23H,9-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,23?,27+,28+/m0/s1 (E)-N-[(8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 440.34 102049211 BXGC0047747 Saikosaponin Q2 C49H80O19 XOJTYQDLXGHZHE-FWMPYGQMSA-N OCC[C@]1(C)CCC2(C(=C3C=CC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)C1)CO InChI=1S/C49H80O19/c1-23-32(55)34(57)38(61)42(64-23)68-40-27(20-63-41-37(60)35(58)33(56)26(19-51)65-41)66-43(39(62)36(40)59)67-31-10-11-45(3)28(46(31,4)21-52)9-12-47(5)29(45)8-7-24-25-17-44(2,15-16-50)13-14-49(25,22-53)30(54)18-48(24,47)6/h7-8,23,26-43,50 (2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,6aR,6bS,8R,11R,14bS)-8-hydroxy-11-(2-hydroxyethyl)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydro 972.53 11968913 BXGC0047748 -Heptane-1,2-diol C7H16O2 GCXZDAKFJKCPGK-ZETCQYMHSA-N CCCCC[C@@H](CO)O InChI=1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3/t7-/m0/s1 (2S)-heptane-1,2-diol 132.12 10606775 BXGC0047749 Podoverine A C21H20O7 MGFXFQXRHGAKQN-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1CC=C(C)C)O)O InChI=1S/C21H20O7/c1-10(2)4-5-12-13(6-7-14(23)18(12)25)20-21(27-3)19(26)17-15(24)8-11(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one 384.12 13911680 CHEMBL3334619 BXGC0047750 rhodionin C21H20O11 CIAXXTSXVCLEJK-JOEVVYSCSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1O)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/m0/s1 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 448.1 21626477 CHEMBL4097344 BXGC0047751 guaijaverin C20H18O11 PZZRDJXEMZMZFD-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OCC(C(C1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one 434.08 5878729 BXGC0047752 5,6,7,4'-Tetrahydroxy-8-methoxyisoflavone C16H12O7 NHKRWDZHHWTCAH-UHFFFAOYSA-N COc1c(O)c(O)c(c2c1occ(c2=O)c1ccc(cc1)O)O InChI=1S/C16H12O7/c1-22-16-14(21)13(20)12(19)10-11(18)9(6-23-15(10)16)7-2-4-8(17)5-3-7/h2-6,17,19-21H,1H3 5,6,7-trihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one 316.06 44257374 BXGC0047753 Isodaphnoretin C20H14O7 BCLNKNUUTUITEA-UHFFFAOYSA-N COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1OC InChI=1S/C20H14O7/c1-23-16-7-12-8-18(20(22)27-15(12)10-17(16)24-2)25-13-5-3-11-4-6-19(21)26-14(11)9-13/h3-10H,1-2H3 6,7-dimethoxy-3-(2-oxochromen-7-yl)oxychromen-2-one 366.07 5318544 BXGC0047754 n.a C24H29NO11 YEXJLSCDDBIEPB-NOGJBKEZSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C=Cc1c[n+](C)cc(c1)C(=O)[O-])C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H29NO11/c1-4-14-15(6-5-12-7-13(21(30)31)9-25(2)8-12)16(22(32)33-3)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h4-9,11,14-15,17-20,23-24,26-29H,1,10H2,2-3H3/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1 507.17 BXGC0047755 7beta-Hydroxysteroid C19H32O GUCUXPJTVXMEKL-JHBQCQMPSA-N O[C@H]1CC2CCCCC2(C2C1C1CCCC1(CC2)C)C InChI=1S/C19H32O/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16-,17?,18?,19?/m0/s1 (7S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol 276.25 439865 BXGC0047756 2-[(Methylthiomethyl)Dithio]Pyridine-N-Oxide C7H9NOS3 MUHWXZGNCHKLDY-UHFFFAOYSA-N CSCSSc1ccccn1=O InChI=1S/C7H9NOS3/c1-10-6-11-12-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium 218.98 45267926 CHEMBL559906 BXGC0047757 Myrtanol C10H18O LDWAIHWGMRVEFR-UHFFFAOYSA-N OCC1CCC2CC1C2(C)C InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3 (6,6-dimethyl-4-bicyclo[3.1.1]heptanyl)methanol 154.14 521314 BXGC0047758 4-Hydroxyisoleucine C6H13NO3 OSCCDBFHNMXNME-WDCZJNDASA-N C[C@H]([C@H]([C@@H](C(=O)O)N)C)O InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5+/m1/s1 (2S,3S,4R)-2-amino-4-hydroxy-3-methylpentanoic acid 147.09 11194416 BXGC0047759 Rhinacanthin M C22H20O5 IEHVESOICXKEAC-UHFFFAOYSA-N O=C(c1ccccc1)OCC(CC1=C(O)c2c(C(=O)C1=O)cccc2)(C)C InChI=1S/C22H20O5/c1-22(2,13-27-21(26)14-8-4-3-5-9-14)12-17-18(23)15-10-6-7-11-16(15)19(24)20(17)25/h3-11,23H,12-13H2,1-2H3 [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] benzoate 364.13 10808757 BXGC0047760 Oxirapentyn C18H20O6 UDLWCNHPUOUNNV-ZPUMPEKVSA-N CC(=O)O[C@@H]1C[C@@]23O[C@H]3C(=O)[C@@]3([C@H]([C@@H]2OC1(C)C)O3)C#CC(=C)C InChI=1S/C18H20O6/c1-9(2)6-7-17-12(20)13-18(23-13)8-11(21-10(3)19)16(4,5)22-15(18)14(17)24-17/h11,13-15H,1,8H2,2-5H3/t11-,13+,14+,15+,17-,18+/m1/s1 332.13 21673189 BXGC0047761 Nigakilactone E C24H34O8 ISYHXQAQWVPQKA-JYSPCSDISA-N COC1=CC(C)C2[C@@](C1=O)(C)C1C(OC(=O)C)[C@@H](OC)[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O InChI=1S/C24H34O8/c1-11-8-14(29-6)20(27)22(3)13(11)9-16-23(4)15(10-17(26)32-16)24(5,28)21(30-7)18(19(22)23)31-12(2)25/h8,11,13,15-16,18-19,21,28H,9-10H2,1-7H3/t11?,13?,15-,16-,18?,19?,21-,22+,23-,24+/m1/s1 450.23 5320149 BXGC0047762 GenkwanineH C34H40O10 GJDBMFKJSZJSLK-AJDHYWASSA-N O=C(c1ccccc1)OC[C@@]1(O)[C@@H](O)[C@H]2[C@H]3O[C@@]4(O[C@]2([C@H]2[C@@]([C@@H]1O)(O)[C@@H](O)[C@H](C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 InChI=1S/C34H40O10/c1-18(2)31-16-20(4)33-23-15-19(3)25(35)32(23,40)29(38)30(39,17-41-28(37)21-11-7-5-8-12-21)26(36)24(33)27(31)42-34(43-31,44-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35-36,38-40H,1,15-17H2,2-4H3/t19-,20+,23+,24-,25-,26-,27+,29+,30+,31+, 608.26 101518727 BXGC0047763 N,N',N'-trimethylurea C4H10N2O COSWCAGTKRUTQV-UHFFFAOYSA-N CN=C(N(C)C)O InChI=1S/C4H10N2O/c1-5-4(7)6(2)3/h1-3H3,(H,5,7) 1,1,3-trimethylurea 102.08 12435 BXGC0047764 alpha-cyperone C15H22O KUFXJZXMWHNCEH-DOMZBBRYSA-N CC(=C)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)C1)C InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1 (4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 218.17 6452086 CHEMBL1939885 BXGC0047765 Caesalpinin MJ C24H32O6 VBDNBIGLCTYMIY-GXUCJCDRSA-N CC(=O)O[C@H]1C[C@@]2(O)C(C)(C)CC[C@@H]([C@@]2([C@@H]2[C@@H]1C(=C)c1ccoc1C2)C)OC(=O)C InChI=1S/C24H32O6/c1-13-16-8-10-28-18(16)11-17-21(13)19(29-14(2)25)12-24(27)22(4,5)9-7-20(23(17,24)6)30-15(3)26/h8,10,17,19-21,27H,1,7,9,11-12H2,2-6H3/t17-,19-,20-,21-,23-,24+/m0/s1 [(1S,4aR,6S,6aR,11aS,11bS)-6-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 416.22 11154268 BXGC0047766 Etioline C27H43NO2 JMSRDKIFVZVAMX-AGQBKMEESA-N C[C@H]1CCC(=NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H43NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,24+,25-,26-,27-/m0/s1 (3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol 413.33 12309791 BXGC0047767 tetracosanoate C24H48O2 QZZGJDVWLFXDLK-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1 tetracosanoate 367.36 5461021 BXGC0047768 Lespecyrtin F1 C20H18O5 FRLCRXOQCLBSAQ-UHFFFAOYSA-N CC(=CCc1c(O)c(O)cc2c1oc1c2COc2c1ccc(c2)O)C InChI=1S/C20H18O5/c1-10(2)3-5-13-18(23)16(22)8-14-15-9-24-17-7-11(21)4-6-12(17)19(15)25-20(13)14/h3-4,6-8,21-23H,5,9H2,1-2H3 10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol 338.12 25208435 CHEMBL551764 BXGC0047769 2-Octen-4-one C8H14O FMDLEUPBHMCPQV-GQCTYLIASA-N CCCCC(=O)/C=C/C InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+ (E)-oct-2-en-4-one 126.1 5365891 BXGC0047770 n.a C30H42O8 COMUMBIXXZCZOT-OALMLAEOSA-N CO[C@@H]1C[C@H](O[C@@H]2C[C@H]3CC[C@@]45[C@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@]5(O4)CC=C2C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H42O8/c1-16-26(33)22(34-4)13-25(36-16)37-21-12-18-5-9-29-23(27(18,2)14-20(21)31)7-8-28(3)19(6-10-30(28,29)38-29)17-11-24(32)35-15-17/h6,11,16,18,20-23,25-26,31,33H,5,7-10,12-15H2,1-4H3/t16-,18-,20-,21-,22-,23+,25+,26+,27+,28-,29+,30-/m1/s1 530.29 BXGC0047771 1-CHLOROEICOSANE C20H41Cl AFGNVSCTEXUEJE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCl InChI=1S/C20H41Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3 1-chloroicosane 316.29 39150 BXGC0047772 borivilianoside H C50H80O23 SJHIBFXOMDDLAA-XAEAFORFSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CCC(=C)CO2)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-6 1048.51 25207981 CHEMBL555735 BXGC0047773 mallotophilippen B C26H30O8 QDQSOVCXTNDOAI-UHFFFAOYSA-N CCC(C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)C InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3 1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-2-methylbutan-1-one 470.19 10205431 BXGC0047774 24-epiquadrangularic acid L C30H50O6 WWIHQMXKPHUIKR-UVFBOVLQSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)CC[C@@H](C(O)(C)C)O InChI=1S/C30H50O6/c1-17(7-10-21(31)25(2,3)36)18-11-12-27(5)19-8-9-20-28(6,24(34)35)22(32)15-23(33)30(20)16-29(19,30)14-13-26(18,27)4/h17-23,31-33,36H,7-16H2,1-6H3,(H,34,35)/t17-,18-,19+,20+,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1 506.36 10649269 CHEMBL514459 BXGC0047775 Mucronine A C29H38N4O4 ZGVZGFFCCVLGFC-BTIMGDGLSA-N CC[C@@H]([C@@H]1N=C(O)[C@H](Cc2cc(/C=C\N=C([C@@H](N=C1O)Cc1ccccc1)O)ccc2OC)N(C)C)C InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26-/m0/s1 (3S,6S,9S,12Z)-9-benzyl-6-[(2S)-butan-2-yl]-3-(dimethylamino)-17-methoxy-5,8,11-triazabicyclo[12.3.1]octadeca-1(17),12,14(18),15-tetraene-4,7,10-trione 506.29 5281592 BXGC0047776 2-((1S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulen-1-yl)propan-2-ol C20H34O OEBBSSBZPLXOHC-JZTGRNQQSA-N C/C/1=C\C[C@@]2(C)CC[C@@H]([C@@H]2CC/C(=C/CC1)/C)C(O)(C)C InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-7+,16-11+/t17-,18-,20-/m0/s1 2-[(1S,3aR,5E,9E,12aS)-3a,6,10-trimethyl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-ol 290.26 51040257 CHEMBL1689083 BXGC0047777 n.a C84H64O18 BREASIWVQKRBKT-REIOUFEUSA-N Oc1ccc(cc1)[C@@H]([C@H]1c2cc(O)cc(c2[C@H]([C@H]2c3c1c(O)cc(c3[C@H]([C@H]2c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O)O)c1c(O)cc(cc1O)[C@@H]1[C@H](c2ccc(cc2)O)[C@@H]2c3c1c(O)cc1c3[C@@H](c3c([C@@H]2c2ccc(cc2)O)c(O)cc(c3)O)[C@H](O1)c1ccc(cc1)O InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-69(42-25-50(91)29-51(92)26-42)76-60(99)34-61(100)78-73(54-30-52(93)32-58(97)71(54)66(80(64)82(76)78)38-5-17-46(87)18-6-38)68(40-9-21-48(89)22-10-40)75-56(95)27-43(28-57(75)96)70-65(37-3-15-45(86)16-4-37)81-67(3 1360.41 BXGC0047778 n.a C12H16N2O RGKIXECTVPHJLM-AGROOBSYSA-N CC1[C@H]2CNC[C@@H]1c1n(C2)c(=O)ccc1 InChI=1S/C12H16N2O/c1-8-9-5-13-6-10(8)11-3-2-4-12(15)14(11)7-9/h2-4,8-10,13H,5-7H2,1H3/t8?,9-,10-/m0/s1 204.13 BXGC0047779 Uralstilbene C24H30O4 BNTYXDBRBRYHOP-UHFFFAOYSA-N CC(=CCc1c(CCc2ccc(c(c2)O)O)cc(cc1OCC=C(C)C)O)C InChI=1S/C24H30O4/c1-16(2)5-9-21-19(8-6-18-7-10-22(26)23(27)13-18)14-20(25)15-24(21)28-12-11-17(3)4/h5,7,10-11,13-15,25-27H,6,8-9,12H2,1-4H3 4-[2-[5-hydroxy-3-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)phenyl]ethyl]benzene-1,2-diol 382.21 11783899 BXGC0047780 n.a C27H36O6 JYZLQZMIOKIUOA-CASMLEBLSA-N C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)c1ccccc1)[C@@H](O)[C@]1([C@](C2=O)(C)[C@@H]2[C@@H](O)C([C@H]2CC1)(C)C)C)O InChI=1S/C27H36O6/c1-14-13-27(32)18(19(14)33-22(30)15-9-7-6-8-10-15)21(29)25(4)12-11-16-17(20(28)24(16,2)3)26(25,5)23(27)31/h6-10,14,16-21,28-29,32H,11-13H2,1-5H3/t14-,16-,17-,18+,19-,20+,21+,25-,26+,27+/m0/s1 456.25 73353433 CHEMBL2385647 BXGC0047781 Ladanein C17H14O6 UUQJTIHOVGMQIH-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)OC InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3 5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 314.08 3084066 CHEMBL209257 BXGC0047782 Cajucarin A C21H26O5 IVIOCNUIBXTJCP-AZKPVJIOSA-N COC(=O)[C@]1(CCc2cocc2)[C@H](C)CC[C@@]2([C@@H]1CC(=O)C=C2C)C=O InChI=1S/C21H26O5/c1-14-4-7-20(13-22)15(2)10-17(23)11-18(20)21(14,19(24)25-3)8-5-16-6-9-26-12-16/h6,9-10,12-14,18H,4-5,7-8,11H2,1-3H3/t14-,18+,20-,21-/m1/s1 methyl (1R,2R,4aS,8aS)-4a-formyl-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate 358.18 14588304 BXGC0047783 Calycinine C18H17NO4 PTEWWARRGIJHQK-LBPRGKRZSA-N COc1cc2C[C@@H]3NCCc4c3c(c2c(c1)O)c1OCOc1c4 InChI=1S/C18H17NO4/c1-21-11-4-10-5-12-15-9(2-3-19-12)6-14-18(23-8-22-14)17(15)16(10)13(20)7-11/h4,6-7,12,19-20H,2-3,5,8H2,1H3/t12-/m0/s1 311.12 44422610 CHEMBL226824 BXGC0047784 4-(Dimethylamino)Benzaldehyde C9H11NO BGNGWHSBYQYVRX-UHFFFAOYSA-N O=Cc1ccc(cc1)N(C)C InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 4-(dimethylamino)benzaldehyde 149.08 7479 50101990 CHEMBL3188333 BXGC0047785 Stigmasta-4,22-dien-3-one C29H46O MKGZDUKUQPPHFM-XJZKHKOHSA-N CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 410.35 5491386 BXGC0047786 saikosaponin C42H68O13 WRYJYFCCMSVEPQ-MNIDVGFKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane 780.47 9875547 CHEMBL3613729 BXGC0047787 Kushenol B C30H36O6 CDNAGJNJVFLMRS-BCHFMIIMSA-N CC(=CC[C@@H](C(=C)C)Cc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)C InChI=1S/C30H36O6/c1-16(2)7-9-19(18(5)6)13-23-28(34)22(11-8-17(3)4)29(35)27-25(33)15-26(36-30(23)27)21-12-10-20(31)14-24(21)32/h7-8,10,12,14,19,26,31-32,34-35H,5,9,11,13,15H2,1-4,6H3/t19-,26+/m1/s1 (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 492.25 102004745 BXGC0047788 Cyclogeranyl acetate C12H20O2 OGVKVTLZVLENPM-UHFFFAOYSA-N CC(=O)OCC1C(=CCCC1(C)C)C InChI=1S/C12H20O2/c1-9-6-5-7-12(3,4)11(9)8-14-10(2)13/h6,11H,5,7-8H2,1-4H3 (2,6,6-trimethylcyclohex-2-en-1-yl)methyl acetate 196.15 539249 BXGC0047789 [2-[(2S,3R,4S,5S,6R)-3-Benzoyloxy-4,5-Dihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-5-Hydroxyphenyl]Methyl (1R,2R,6R)-1,2,6-Trihydroxy-5-Oxocyclohex-3-Ene-1-Carboxylate C27H28O14 DLBOMVFEFWKKHS-MUZBHQQFSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)[C@@]2(O)[C@H](O)C=CC(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 InChI=1S/C27H28O14/c28-11-18-20(32)21(33)22(41-24(35)13-4-2-1-3-5-13)25(40-18)39-17-8-6-15(29)10-14(17)12-38-26(36)27(37)19(31)9-7-16(30)23(27)34/h1-10,18-23,25,28-29,31-34,37H,11-12H2/t18-,19-,20-,21+,22-,23+,25-,27-/m1/s1 [2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate 576.15 71575417 CHEMBL2316620 BXGC0047790 Anticopalic acid methyl ester C21H34O2 KYTKOCVFNCZSSC-XBJHOTNWSA-N COC(=O)/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)\C InChI=1S/C21H34O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h14,17-18H,2,7-13H2,1,3-6H3/b15-14+/t17-,18-,21+/m0/s1 methyl (E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate 318.26 11290126 BXGC0047791 Fucostenone C29H46O JKNOXDGSYQSJQT-SHONWSSPSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,18-20,24-27H,8-17H2,1-6H3/b21-7-/t20-,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 410.35 14123713 BXGC0047792 menisporphine C19H15NO4 LHRMNRPHVHDOJH-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c3c2nccc3cc(c1OC)OC InChI=1S/C19H15NO4/c1-22-11-4-5-12-13(9-11)18(21)16-15-10(6-7-20-17(12)15)8-14(23-2)19(16)24-3/h4-9H,1-3H3 321.1 150032 BXGC0047793 Chandrananimycin D C15H12N2O5 OQMHQWLKGNKBET-UHFFFAOYSA-N OCc1ccc2c(c1)nc1c(o2)cc(=O)c(c1)N=C(CO)O InChI=1S/C15H12N2O5/c18-6-8-1-2-13-10(3-8)16-11-4-9(17-15(21)7-19)12(20)5-14(11)22-13/h1-5,18-19H,6-7H2,(H,17,21) 2-hydroxy-N-[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]acetamide 300.07 46939591 CHEMBL1224595 BXGC0047794 (1aR)-1abeta,2,3,4,4a,5,6,7,7aalpha,7bbeta-Decahydro-1,1,4beta,7beta-tetramethyl-1H-cyclopropa[e]azulene-4abeta-ol C15H26O QWRTXOOFEHOROQ-QUMMREBQSA-N C[C@@H]1CC[C@@]2([C@@H]1[C@H]1[C@H](C1(C)C)CC[C@H]2C)O InChI=1S/C15H26O/c1-9-7-8-15(16)10(2)5-6-11-13(12(9)15)14(11,3)4/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12+,13-,15-/m1/s1 (1aR,4R,4aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulen-4a-ol 222.2 100922590 BXGC0047795 Propapyriogenin A2 C30H44O5 LJMPUEBWSQXCRU-LJHQDYJOSA-N O[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)C(=O)O InChI=1S/C30H44O5/c1-25(2)15-18-17-14-19(31)23-27(5)10-9-21(32)26(3,4)20(27)8-11-29(23,7)28(17,6)12-13-30(18,24(34)35)16-22(25)33/h14,18-20,23,31H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,19+,20-,23+,27-,28+,29+,30+/m0/s1 (4aR,6aR,6aS,6bR,8aR,12aS,13R,14bS)-13-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-1,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydropicene-4a-carboxylic acid 484.32 441942 BXGC0047796 Methyl palmitelaidate C17H32O2 IZFGRAGOVZCUFB-UHFFFAOYSA-N CCCCCCC=CCCCCCCCC(=O)OC InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3 methyl hexadec-9-enoate 268.24 14258 BXGC0047797 (3S)-3beta-Hydroxy-3-(3-methoxy-4-hydroxybenzyl)-4beta-[(alphaR)-alpha,4-dihydroxy-3-methoxybenzyl]tetrahydrofuran-2-one C20H22O8 SPAZTWWKLCXVPL-MJWYBRSISA-N COc1cc(ccc1O)C[C@@]1(O)C(=O)OC[C@@H]1[C@H](c1ccc(c(c1)OC)O)O InChI=1S/C20H22O8/c1-26-16-7-11(3-5-14(16)21)9-20(25)13(10-28-19(20)24)18(23)12-4-6-15(22)17(8-12)27-2/h3-8,13,18,21-23,25H,9-10H2,1-2H3/t13-,18+,20+/m1/s1 (3S,4R)-3-hydroxy-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 390.13 101369318 BXGC0047798 Machilin G C21H24O5 HSMDOSKNXLVXIP-QVEMZERUSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20-,21+/m1/s1 5-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 356.16 10450921 CHEMBL471177 BXGC0047799 Isochlorogenic acid b C26H26O11 KWDHTKPGVPXTCW-OKXQOVHHSA-N O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C26H26O11/c1-26(25(34)35)12-20(31)24(37-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)36-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t20-,21-,24-,26-/m1/s1 (1R,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-1-methylcyclohexane-1-carboxylic acid 514.15 53486249 BXGC0047800 n.a C19H24O8 KOGLBBQAPGGJPT-ZWKOTPCHSA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1c(OC)cc(cc1OC)CO InChI=1S/C19H24O8/c1-24-14-8-12(4-5-13(14)22)18(23)17(10-21)27-19-15(25-2)6-11(9-20)7-16(19)26-3/h4-8,17-18,20-23H,9-10H2,1-3H3/t17-,18+/m0/s1 380.15 BXGC0047801 mokko lactone C15H20O2 UJADCNYXDHHISU-PEDHHIEDSA-N C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CCC2=C)C InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12-,13-,14-/m0/s1 (3S,3aS,6aR,9aR,9bS)-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one 232.15 167495 CHEMBL453274 BXGC0047802 n.a C31H52O2 OWVPCCBUUZGWRY-RZCZOLKISA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C InChI=1S/C31H52O2/c1-20(2)21(3)9-10-22(4)26-14-17-31(8)28-12-11-24-19-25(33-23(5)32)13-16-29(24,6)27(28)15-18-30(26,31)7/h15,20-22,24-26,28H,9-14,16-19H2,1-8H3/t21-,22-,24+,25-,26-,28-,29+,30-,31+/m1/s1 456.4 BXGC0047803 n.a C32H56O12S YOZNQUBQEGDRRR-PGOVKOECSA-M C[C@H](CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCC[C@H]([C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)OS(=O)(=O)[O-])C InChI=1S/C32H56O12S/c1-17(15-42-29-28(37)27(36)23(34)16-43-29)6-5-7-18(2)22-13-24(44-45(39,40)41)26-20-12-25(35)32(38)14-19(33)8-11-31(32,4)21(20)9-10-30(22,26)3/h17-29,33-38H,5-16H2,1-4H3,(H,39,40,41)/p-1/t17-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27-,28+, [(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6-trihydroxy-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] sulfate 663.34 21634648 BXGC0047804 9alpha,10beta-Diacetoxy-5alpha,13alpha-dihydroxy-4(20),11-taxadiene C24H36O6 VPEDJANREBSEFC-OPCNYFGASA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)[C@@H](O)CC(C2(C)C)C[C@H]2[C@@]1(C)CC[C@@H](C2=C)O InChI=1S/C24H36O6/c1-12-17-10-16-11-19(28)13(2)20(23(16,5)6)21(29-14(3)25)22(30-15(4)26)24(17,7)9-8-18(12)27/h16-19,21-22,27-28H,1,8-11H2,2-7H3/t16?,17-,18+,19+,21-,22+,24-/m1/s1 420.25 5316610 BXGC0047805 n.a C21H20O10 HQNOUCSPWAGQND-WGQLFCHCSA-N O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19-,21+/m0/s1 432.11 BXGC0047806 (E)-3(10)-Caren-4-ol C10H16O BKSIPWIAFSUQKX-UHFFFAOYSA-N OC1CC2C(CC1=C)C2(C)C InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h7-9,11H,1,4-5H2,2-3H3 7,7-dimethyl-4-methylidenebicyclo[4.1.0]heptan-3-ol 152.12 534564 BXGC0047807 (2E)-3-[[(2R)-2beta-(3-Methoxy-4-hydroxyphenyl)-3alpha-[(beta-D-glucopyranosyloxy)methyl]-7-methoxy-2,3-dihydrobenzofuran]-5-yl]-2-propene-1-ol C26H32O11 HCCQMPYJVVKWJT-AQRJENMISA-N OC/C=C/c1cc(OC)c2c(c1)[C@@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[C@@H](O2)c1ccc(c(c1)OC)O InChI=1S/C26H32O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h3-6,8-10,16,20-24,26-32H,7,11-12H2,1-2H3/b4-3+/t16-,20-,21-,22+,23-,24+,26-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 520.19 13648576 BXGC0047808 irisflorentin C20H18O8 RISXUTCDCPHJFQ-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1 InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3 9-methoxy-7-(3,4,5-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one 386.1 170569 CHEMBL487216 BXGC0047809 3,4-Dihydroxybenzyl alcohol-4-glucoside C13H18O8 AWHHJEGHYHOVRN-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O8/c14-4-6-1-2-8(7(16)3-6)20-13-12(19)11(18)10(17)9(5-15)21-13/h1-3,9-19H,4-5H2/t9-,10-,11+,12-,13-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 302.1 11972338 BXGC0047810 Picralinal C21H22N2O4 RHBAENOZUZWALZ-WSYWXANMSA-N COC(=O)[C@]1(C=O)[C@H]2CC3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C\C)c1ccccc1N5 InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3+/t14-,16?,17-,19-,20-,21-/m0/s1 366.16 10713935 BXGC0047811 n.a C53H90O22 KACVVWZFKSGSLO-FVMPOEOESA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]3[C@@]2(C)CC[C@H]3[C@](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)O)C)CO)[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H90O22/c1-24(2)9-8-15-53(67,23-69-46-41(65)39(63)36(60)29(19-54)71-46)27-12-16-50(6)26(27)10-11-32-51(50,7)17-13-31-49(4,5)33(14-18-52(31,32)22-56)73-48-44(75-47-42(66)38(62)34(58)25(3)70-47)43(37(61)30(20-55)72-48)74-45-40(64)35(59)28(57)21-6 1078.59 BXGC0047812 periplocoside K C68H108O26 FDCCEOXJPADEMN-UHFFFAOYSA-N COC1CC2(COC3C(OO2)C(C)OC(C3)OC(C2(O)CCC3C2(C)CCC2C3CC=C3C2(C)CCC(C3)OC2OC(C)C=C(C2=O)OC)C)OC(C1OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O)C InChI=1S/C68H108O26/c1-31-23-46(75-11)55(72)63(80-31)87-40-17-20-65(9)39(24-40)15-16-41-42(65)18-21-66(10)43(41)19-22-68(66,74)38(8)86-52-28-48-61(36(6)84-52)93-94-67(30-79-48)29-49(77-13)60(37(7)92-67)90-51-26-45(70)57(33(3)82-51)88-50-25-44(69)58(34(4)8 6-[[17-[1-[5'-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'- 1340.71 148049 BXGC0047813 (25R)-3-BETA-HYDROXY-5-ALPHA-SPIROSTAN-12-ONE C27H42O4 QOLRLLFJMZLYQJ-SURYOTBUSA-N CC1CC[C@@]2(OC1)OC1C([C@@H]2C)C2(C(C1)C1CC[C@@H]3C(C1CC2=O)(C)CCC(C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15?,16-,17-,18?,19?,20?,21?,22?,24?,25?,26?,27+/m0/s1 430.31 16219410 BXGC0047814 dihydrolupeol C30H52O UBLNLUPLUKPSPP-QGTGJCAVSA-N CC([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H52O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 (1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 428.4 13458955 BXGC0047815 beta-thujone C10H16O USMNOWBWPHYOEA-OYNCUSHFSA-N O=C1C[C@@]2([C@H]([C@@H]1C)C2)C(C)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1 (1R,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one 152.12 12304612 BXGC0047816 Seneciphylline N-oxide C18H23NO6 COHUFMBRBUPZPA-HPHFTHPTSA-N C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3(=O)[C@H]2[C@H](OC1=O)CC3 InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1 349.15 6442619 BXGC0047817 gleditsioside E C94H148O43 XTKIFEUKAOFVDD-BKPLTYFWSA-N OC/C(=C\CCC(C=C)(O)C)/C(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3 InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)131-72-56(101)41(4)126-84(75(72)132-77(116)43(33-95)20-18-26-90(11,119)16-2)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-die 1964.94 10844213 BXGC0047818 n.a C20H34O2 QYNVPCGXKFJXQI-YGXTYDPCSA-N O[C@@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3C[C@@]1(C[C@H]2O)C[C@@H]3C InChI=1S/C20H34O2/c1-12-7-20-8-13(12)5-6-16(20)19(4)10-14(21)9-18(2,3)17(19)15(22)11-20/h12-17,21-22H,5-11H2,1-4H3/t12-,13+,14+,15+,16-,17+,19-,20+/m0/s1 306.26 BXGC0047819 Paeonenoide A C28H40O6 QUSTXILFWOVTCK-WEEWHIELSA-N OC[C@]1(O)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2[C@@H]2O[C@@H]2[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(=C)CC1)C(=O)O2)C)C InChI=1S/C28H40O6/c1-15-5-10-26-12-11-25(4)24(3)9-6-16-23(2,8-7-18(30)27(16,32)14-29)20(24)19-21(33-19)28(25,17(26)13-15)34-22(26)31/h16-21,29-30,32H,1,5-14H2,2-4H3/t16-,17-,18+,19+,20-,21+,23+,24-,25+,26+,27-,28-/m1/s1 472.28 12134773 CHEMBL1835435 BXGC0047820 2,5-Bis-(3,4-Dimethoxy-Phenyl)-3,4-Dimethyl-Tetrahydro-Furan C22H28O5 JLJAVUZBHSLLJL-WJWAULOUSA-N COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m0/s1 (2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane 372.19 11975378 50021522 CHEMBL56917 BXGC0047821 11beta-Hydroxycephalotaxine beta-N-oxide C18H21NO6 INVLOFKFVTTYSR-DQDQBAQVSA-N COC1=C[C@]23[C@@H]([C@@H]1O)c1cc4OCOc4cc1[C@H](CN3(=O)CCC2)O InChI=1S/C18H21NO6/c1-23-15-7-18-3-2-4-19(18,22)8-12(20)10-5-13-14(25-9-24-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3/t12-,16+,17+,18-,19+/m0/s1 347.14 10958964 CHEMBL464201 BXGC0047822 aurantiamine C16H22N4O2 RSGRSUVVCYUKLM-RDQDRAATSA-N C=CC(c1[nH]cnc1/C=C/1\N=C(O)[C@@H](N=C1O)C(C)C)(C)C InChI=1S/C16H22N4O2/c1-6-16(4,5)13-10(17-8-18-13)7-11-14(21)20-12(9(2)3)15(22)19-11/h6-9,12H,1H2,2-5H3,(H,17,18)(H,19,22)(H,20,21)/b11-7-/t12-/m0/s1 (3Z,6S)-3-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-6-propan-2-ylpiperazine-2,5-dione 302.17 11358551 CHEMBL4211882 BXGC0047823 PrunoseIII C29H36O17 GHWCYGFRVFZILX-XQUPJRSRSA-N OC[C@@]1(O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)OC(=O)C)OC(=O)C)O[C@@H]([C@@H]([C@H]1O)OC(=O)C)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C29H36O17/c1-14(31)39-11-20-24(41-15(2)32)26(43-17(4)34)23(37)28(44-20)46-29(13-30)27(38)25(42-16(3)33)21(45-29)12-40-22(36)10-7-18-5-8-19(35)9-6-18/h5-10,20-21,23-28,30,35,37-38H,11-13H2,1-4H3/b10-7+/t20-,21-,23-,24-,25+,26-,27-,28-,29+/m1/s1 [(2R,3R,4R,5S)-3-acetyloxy-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 656.2 10897619 BXGC0047824 Kanzonol Z C25H26O5 IOXLCTZITMJUKD-XZOQPEGZSA-N CC(=CCc1cc(ccc1O)[C@H]1Oc2c(C(=O)[C@@H]1O)ccc1c2C=CC(O1)(C)C)C InChI=1S/C25H26O5/c1-14(2)5-6-15-13-16(7-9-19(15)26)23-22(28)21(27)18-8-10-20-17(24(18)29-23)11-12-25(3,4)30-20/h5,7-13,22-23,26,28H,6H2,1-4H3/t22-,23+/m0/s1 (2R,3R)-3-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one 406.18 10319154 CHEMBL4075014 BXGC0047825 3-(3,5-Dihydroxy-phenyl)-2-(4-hydroxy-phenyl)-2,3-dihydro-benzofuran-5-carbaldehyde C21H16O5 TYAYDVXOPBERFS-RTWAWAEBSA-N O=Cc1ccc2c(c1)[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O InChI=1S/C21H16O5/c22-11-12-1-6-19-18(7-12)20(14-8-16(24)10-17(25)9-14)21(26-19)13-2-4-15(23)5-3-13/h1-11,20-21,23-25H/t20-,21+/m1/s1 (2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde 348.1 636845 BXGC0047826 (1S,2R,4R,8S)-9-(beta-D-Glucopyranosyloxy)-p-menthane-2,8-diol C16H30O8 KRTKKVIKRTZKGY-BJMGCPOCSA-N OC[C@H]1O[C@@H](OC[C@]([C@@H]2CC[C@@H]([C@@H](C2)O)C)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3/t8-,9+,10+,11+,12+,13-,14+,15+,16+/m0/s1 (2R,3R,4S,5S,6R)-2-[(2S)-2-hydroxy-2-[(1R,3R,4S)-3-hydroxy-4-methylcyclohexyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 350.19 21593215 BXGC0047827 (R)-3-Nonanol C9H20O GYSCXPVAKHVAAY-SECBINFHSA-N CCCCCC[C@@H](CC)O InChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3/t9-/m1/s1 (3R)-nonan-3-ol 144.15 6999725 BXGC0047828 Maclekarpine B C25H19NO6 AYDPSPGOURFSMI-NFBKMPQASA-N O=C1O[C@H](C=C1C)[C@@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C25H19NO6/c1-12-7-20(32-25(12)27)23-21-14(5-6-17-24(21)31-11-28-17)15-4-3-13-8-18-19(30-10-29-18)9-16(13)22(15)26(23)2/h3-9,20,23H,10-11H2,1-2H3/t20-,23-/m1/s1 429.12 46223682 BXGC0047829 n.a C17H23Cl6N3O2S BFVRAKVNXYQMID-NOOOWODRSA-N OC(=N[C@H](c1nccs1)C)[C@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@H](C(Cl)(Cl)Cl)C InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10+,11+,12-/m1/s1 542.96 BXGC0047830 (3Z,5E)-1,3,5-Undecatriene C11H18 JQQDKNVOSLONRS-BABZSUFTSA-N CCCCC/C=C/C=C\C=C InChI=1S/C11H18/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10H2,2H3/b7-5-,11-9+ (3Z,5E)-undeca-1,3,5-triene 150.14 5367410 BXGC0047831 3-O-(Beta-D-Glucopyranosyl)-23-Hydroxyursolic Acid C36H58O9 SHSTYRBKXWDVCB-CWVWMCCNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O9/c1-19-9-14-36(31(42)43)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(33(4,18-38)23(32)10-13-35(24,34)6)45-30-29(41)28(40)27(39)22(17-37)44-30/h7,19-20,22-30,37-41H,8-18H2,1-6H3,(H,42,43)/t19-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30+,32 (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 634.41 21589723 CHEMBL461104 BXGC0047832 n.a C33H58O13S BJWMPMGTVGGFTB-RPXCZLKLSA-M O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@]1([C@@H]2CC[C@]2([C@H]1[C@H](O)C[C@@H]2[C@@H](CC[C@@H](C(C)C)O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)C)C)O)C InChI=1S/C33H58O13S/c1-16(2)23(45-30-28(39)27(38)26(37)24(46-30)15-44-47(41,42)43)7-6-17(3)19-13-21(35)29-32(19,5)11-9-25-31(4)10-8-18(34)12-20(31)22(36)14-33(25,29)40/h16-30,34-40H,6-15H2,1-5H3,(H,41,42,43)/p-1/t17-,18+,19-,20-,21-,22+,23+,24-,25-,26-,27 693.35 BXGC0047833 n.a C53H90O22 JDCPEKQWFDWQLI-WPZZMFOJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H]([C@@H]([C@H]3O)O)CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1 InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)7 1078.59 BXGC0047834 Eupalinilide D C15H19ClO5 JNRJLCSYIQFLDS-DKLFCYGSSA-N ClC[C@@]1(O)C[C@@H](O)[C@@H]2[C@@H]([C@@H]3[C@H]1[C@H](O)C=C3C)OC(=O)C2=C InChI=1S/C15H19ClO5/c1-6-3-8(17)12-10(6)13-11(7(2)14(19)21-13)9(18)4-15(12,20)5-16/h3,8-13,17-18,20H,2,4-5H2,1H3/t8-,9-,10+,11-,12-,13-,15+/m1/s1 (3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-4,6,7-trihydroxy-9-methyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one 314.09 11347578 BXGC0047835 aspartic aldehyde C4H7NO3 CGJJPOYORMGCGE-VKHMYHEASA-N O=C[C@H](CC(=O)O)N InChI=1S/C4H7NO3/c5-3(2-6)1-4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 (3S)-3-amino-4-oxobutanoic acid 117.04 6540254 BXGC0047836 Dihydrostreptomycin Sulfate C21H41N7O12 ASXBYYWOLISCLQ-HZYVHMACSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/ 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine 583.28 439369 71R CHEMBL1950576 BXGC0047837 o-Methylprecriwelline C19H23NO5 MWGLYQGPZVUKHO-HVEWUWHJSA-N CO[C@@H]1C=C[C@]23[C@H](C1)N(C)C[C@@H]2O[C@H](c1c3cc2OCOc2c1)OC InChI=1S/C19H23NO5/c1-20-9-17-19(5-4-11(21-2)6-16(19)20)13-8-15-14(23-10-24-15)7-12(13)18(22-3)25-17/h4-5,7-8,11,16-18H,6,9-10H2,1-3H3/t11-,16+,17+,18-,19+/m1/s1 345.16 10926024 BXGC0047838 Xindongnin L C23H34O7 TXALYZVETLIEHA-SGWQEMLMSA-N COC[C@@H]1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)(C2)[C@@H](O)C(=O)[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)OC(=O)C)O InChI=1S/C23H34O7/c1-11(24)30-15-6-7-22(4)17-14(25)8-12-9-23(17,19(27)13(12)10-29-5)20(28)16(26)18(22)21(15,2)3/h12-15,17-18,20,25,28H,6-10H2,1-5H3/t12-,13-,14+,15+,17+,18-,20+,22+,23+/m1/s1 422.23 11223962 BXGC0047839 capparin B C11H11NO2S QTGIHGJBFQOXDY-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c(c2C=O)SC InChI=1S/C11H11NO2S/c1-14-7-3-4-8-9(6-13)11(15-2)12-10(8)5-7/h3-6,12H,1-2H3 6-methoxy-2-methylsulfanyl-1H-indole-3-carbaldehyde 221.05 24813533 BXGC0047840 Cinnacasside A C25H36O11 CWNBWXAITUWZFQ-IVEHAFNCSA-N OC[C@H]1O[C@@H](Oc2c(/C=C/[C@]3(C)CC[C@H](O3)C(O)(C)C)cc(cc2CC(=O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H36O11/c1-24(2,32)17-6-8-25(3,36-17)7-5-13-9-15(27)10-14(11-18(28)33-4)22(13)35-23-21(31)20(30)19(29)16(12-26)34-23/h5,7,9-10,16-17,19-21,23,26-27,29-32H,6,8,11-12H2,1-4H3/b7-5+/t16-,17+,19-,20+,21-,23+,25-/m1/s1 methyl 2-[5-hydroxy-3-[(E)-2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate 512.23 25214691 BXGC0047841 n.a C30H46O2 AIGGYZGIEJLNPJ-XGCSWLPLSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](CC1)[C@@]1(C)OC1)C)C)C InChI=1S/C30H46O2/c1-25(2)21-11-15-29(6)22(27(21,4)14-12-23(25)31)9-8-19-24-20(30(7)18-32-30)10-13-26(24,3)16-17-28(19,29)5/h8,20-22,24H,9-18H2,1-7H3/t20-,21-,22+,24+,26+,27-,28+,29+,30-/m0/s1 438.35 BXGC0047842 1-methyl-4-[(1R)-1,2,3-trimethyl-1-cyclopent-2-enyl]benzene C15H20 IQASKEDZMPNZPN-HNNXBMFYSA-N Cc1ccc(cc1)[C@@]1(C)CCC(=C1C)C InChI=1S/C15H20/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5-8H,9-10H2,1-4H3/t15-/m0/s1 1-methyl-4-[(1R)-1,2,3-trimethylcyclopent-2-en-1-yl]benzene 200.16 11790229 BXGC0047843 Rheinoside C C27H30O15 GLHYGFIHRKNBBP-QXIZLWMTSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3C3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c28-6-13-18(31)21(34)23(36)25(40-13)15-9-2-1-3-12(41-27-24(37)22(35)19(32)14(7-29)42-27)17(9)20(33)16-10(15)4-8(26(38)39)5-11(16)30/h1-5,13-15,18-19,21-25,27-32,34-37H,6-7H2,(H,38,39)/t13-,14-,15-,18-,19-,21+,22+,23-,24-,25?,27-/m1/s1 (9R)-4-hydroxy-10-oxo-9-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid 594.16 11972450 BXGC0047844 3''-demethylchartreusin C31H30O14 YEHWMDOPGZMLDO-LGBQEXNSSA-N O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)Oc1cccc2c1c1oc(=O)c3c4c1c(c2O)c(=O)oc4ccc3C InChI=1S/C31H30O14/c1-9-7-8-14-17-15(9)28(38)44-26-16-12(22(34)19(18(17)26)29(39)42-14)5-4-6-13(16)43-31-27(24(36)21(33)11(3)41-31)45-30-25(37)23(35)20(32)10(2)40-30/h4-8,10-11,20-21,23-25,27,30-37H,1-3H3/t10-,11-,20+,21+,23+,24+,25-,27-,30-,31+/m1/s1 626.16 5748304 BXGC0047845 glochidonol C30H48O2 POKGESLRCWHPFR-MOQBHFQDSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)CC(=O)C1(C)C)C InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20-,21-,22-,24+,25+,27+,28+,29+,30-/m0/s1 (1R,3aR,5aR,5bR,7aR,11R,11aR,11bS,13aS,13bR)-11-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 440.37 44559215 CHEMBL469838 BXGC0047846 2-(2,4,6-Trihydroxyphenyl)-5-[(E)-1-propenyl]benzofuran C17H14O4 SXPAJVVJLHSKEO-NSCUHMNNSA-N C/C=C/c1ccc2c(c1)cc(o2)c1c(O)cc(cc1O)O InChI=1S/C17H14O4/c1-2-3-10-4-5-15-11(6-10)7-16(21-15)17-13(19)8-12(18)9-14(17)20/h2-9,18-20H,1H3/b3-2+ 2-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]benzene-1,3,5-triol 282.09 14704569 BXGC0047847 6-Butyryl-5-hydroxy-4-phenylseselin C24H22O5 HTYHJXFUSAYYEQ-UHFFFAOYSA-N CCCC(=O)c1c(O)c2c(cc(=O)oc2c2c1OC(C)(C)C=C2)c1ccccc1 InChI=1S/C24H22O5/c1-4-8-17(25)20-21(27)19-16(14-9-6-5-7-10-14)13-18(26)28-22(19)15-11-12-24(2,3)29-23(15)20/h5-7,9-13,27H,4,8H2,1-3H3 6-butanoyl-5-hydroxy-8,8-dimethyl-4-phenylpyrano[2,3-h]chromen-2-one 390.15 44257540 CHEMBL455697 BXGC0047848 Sabinyl acetate C12H18O2 PBWRFXQNNGSAQG-RAMGSTBQSA-N CC(=O)O[C@H]1C[C@]2(C(C1=C)C2)C(C)C InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10?,11-,12-/m0/s1 [(1S,3S)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] acetate 194.13 6428460 BXGC0047849 helianthoside 1 C64H104O29 HRLBXTNYZCUPNV-LHHWLQITSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H] InChI=1S/C64H104O29/c1-25-36(69)40(73)44(77)53(84-25)92-51-47(80)49(90-52-43(76)37(70)29(67)23-82-52)32(22-66)87-57(51)88-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,19-17-62(27,63)8)58(81)93-56-50(38(71)30(68)24-83-56)91 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S, 1336.67 44423115 CHEMBL427433 BXGC0047850 Sesquicineole C15H26O BAQRIYKLDIPFQB-UHFFFAOYSA-N CC(=CCCC1(C)OC2(C)CCC1CC2)C InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3 2,4-dimethyl-2-(4-methylpent-3-enyl)-3-oxabicyclo[2.2.2]octane 222.2 341779 BXGC0047851 n.a C25H36O4 DYJKAEXCVPJAAQ-DDKRZIBASA-N CC(=CCC[C@@]1(C)CC=C2[C@@]3([C@@H]1C=COC(=O)C=C(C)C)CC[C@](O3)(OC2)C)C InChI=1S/C25H36O4/c1-18(2)8-7-11-23(5)12-9-20-17-28-24(6)13-14-25(20,29-24)21(23)10-15-27-22(26)16-19(3)4/h8-10,15-16,21H,7,11-14,17H2,1-6H3/t21-,23+,24+,25-/m1/s1 400.26 BXGC0047852 3(S)-3-Butyl-4,5-dihydrophthalide C12H18O2 DFZMOCJBLJBSMV-UHFFFAOYSA-N CCCCC1OC(=O)C2=C1CCCC2 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h11H,2-8H2,1H3 3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one 194.13 5315566 BXGC0047853 4-(3,4,5-Trimethoxyphenethyl)-2-Methoxyphenol C18H22O5 NRAJPMHEOBLUQC-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)O)cc(c1OC)OC InChI=1S/C18H22O5/c1-20-15-9-12(7-8-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3 2-methoxy-4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol 318.15 14353469 CHEMBL216091 BXGC0047854 n.a C48H28O30 FESAEKUFXJFTFG-WCEBJTTFSA-N O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(O)c(O)c3c4c2c(=O)oc2c(c(c(c5c(C(=O)O[C@H]1[C@H]1OC(=O)c6cc(O)c(c(c6c6c7C(=O)O[C@H]1[C@@H](O)c7c(O)c(c6O)O)O)O)cc(O)c(c5O)O)c(c(=O)o3)c42)O)O)O)O InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3- 1084.07 BXGC0047855 dimethyladipate C8H14O4 UDSFAEKRVUSQDD-UHFFFAOYSA-N COC(=O)CCCCC(=O)OC InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3 dimethyl hexanedioate 174.09 12329 CHEMBL1566491 BXGC0047856 (E)-3-(1,3-Benzodioxol-5-Yl)Prop-2-Enoic Acid C10H8O4 QFQYZMGOKIROEC-DUXPYHPUSA-N OC(=O)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+ (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid 192.04 643181 CHEMBL1173153 BXGC0047857 (+)-Ethyl[(S)-1-ethylheptyl] ether C11H24O HUKVDGHSQKZLPS-NSHDSACASA-N CCCCCC[C@@H](OCC)CC InChI=1S/C11H24O/c1-4-7-8-9-10-11(5-2)12-6-3/h11H,4-10H2,1-3H3/t11-/m0/s1 (3S)-3-ethoxynonane 172.18 101915605 BXGC0047858 Hexahydrocurcumin C21H26O6 RSAHICAPUYTWHW-MRXNPFEDSA-N COc1cc(CC[C@H](CC(=O)CCc2ccc(c(c2)OC)O)O)ccc1O InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3/t16-/m1/s1 (5R)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one 374.17 25763830 BXGC0047859 PALMATRUBINE C20H19NO4.ClH DFUDAUWKWTTXFV-UHFFFAOYSA-N COc1cc2c(cc1OC)CCn1c2cc2ccc(c(=O)c2c1)OC.Cl InChI=1S/C20H19NO4.ClH/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22;/h4-5,8-11H,6-7H2,1-3H3;1H 2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-ol;chloride 337.13 10547385 CHEMBL2270069 BXGC0047860 n.a C32H54O3 MSRVYKAVLCGHNK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(cc1)O InChI=1S/C32H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-35-32(34)28-25-30-23-26-31(33)27-24-30/h23-28,33H,2-22,29H2,1H3 486.41 BXGC0047861 n.a C20H26O4 YSOWNOZZPRSGJI-HXUWFJFHSA-N O=C1C=C2C(C)(C)CCC[C@]2(c2c1cc(c(c2O)O)C(O)(C)C)C InChI=1S/C20H26O4/c1-18(2)7-6-8-20(5)14(18)10-13(21)11-9-12(19(3,4)24)16(22)17(23)15(11)20/h9-10,22-24H,6-8H2,1-5H3/t20-/m1/s1 330.18 BXGC0047862 Australinal A C29H48O XQCDLUKPQQDOBO-VEHNERKYSA-N O=CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CCC1=C3CC(C)(C)CC[C@@]3(CC[C@@]21C)C)C)C(C)C InChI=1S/C29H48O/c1-20(2)21-11-12-29(8)24(27(21,6)17-18-30)10-9-22-23-19-25(3,4)13-14-26(23,5)15-16-28(22,29)7/h18,20-21,24H,9-17,19H2,1-8H3/t21-,24+,26+,27-,28+,29+/m0/s1 2-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]acetaldehyde 412.37 101630930 BXGC0047863 Apohyoscine C17H19NO3 JJNVDCBKBUSUII-IHTQCXBNSA-N CN1C2CC(C[C@@H]1[C@@H]1[C@H]2O1)OC(=O)C(=C)c1ccccc1 InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14?,15-,16+/m1/s1 285.14 6419932 BXGC0047864 Teresantalic acid C10H14O2 QHDPITNBVDSMQH-UHFFFAOYSA-N OC(=O)C1(C)C2CC3C1(C)C3C2 InChI=1S/C10H14O2/c1-9(8(11)12)5-3-6-7(4-5)10(6,9)2/h5-7H,3-4H2,1-2H3,(H,11,12) 2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptane-3-carboxylic acid 166.1 5321816 BXGC0047865 n.a C20H30O6 MMFMKUFASHHEIN-PPOGKFSKSA-N O=C1O[C@]2(C)CC[C@@H](C1=C)C[C@H](O)[C@@]1(C)CC[C@H]([C@](CCC2=O)(C)O)O1 InChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)14(21)6-8-18(2,24)16-7-10-20(4,25-16)15(22)11-13/h13,15-16,22,24H,1,5-11H2,2-4H3/t13-,15+,16-,18-,19-,20-/m1/s1 366.2 BXGC0047866 1-Methoxy-2-methylanthraquinone C16H12O3 MZFYROVNJMBHPG-UHFFFAOYSA-N COc1c(C)ccc2c1C(=O)c1c(C2=O)cccc1 InChI=1S/C16H12O3/c1-9-7-8-12-13(16(9)19-2)15(18)11-6-4-3-5-10(11)14(12)17/h3-8H,1-2H3 1-methoxy-2-methylanthracene-9,10-dione 252.08 3534338 50005911 CHEMBL41178 BXGC0047867 Dalfampridine C5H6N2 NUKYPUAOHBNCPY-UHFFFAOYSA-N N=c1cc[nH]cc1 InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7) pyridin-4-amine 94.05 1727 DB06637 10458 CHEMBL284348 BXGC0047868 n.a C20H34O FZSRMADKTOBCNT-NUBKVZTMSA-N C[C@@]1(O)C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15-,16-,18+,19-,20+/m1/s1 290.26 BXGC0047869 1,5,7-Trimethyl-1,2,3,4-tetrahydronaphthalene C13H18 VJFBUCVRMBYHAH-UHFFFAOYSA-N Cc1cc2C(C)CCCc2c(c1)C InChI=1S/C13H18/c1-9-7-11(3)12-6-4-5-10(2)13(12)8-9/h7-8,10H,4-6H2,1-3H3 1,5,7-trimethyl-1,2,3,4-tetrahydronaphthalene 174.14 529436 BXGC0047870 neoisoliquiritin C21H22O9 XQWFHGOIUZFQPJ-LXGDFETPSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1 (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 418.13 5320092 BXGC0047871 7-Hydroxyflavone C15H10O3 MQGPSCMMNJKMHQ-UHFFFAOYSA-N Oc1ccc2c(c1)oc(cc2=O)c1ccccc1 InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H 7-hydroxy-2-phenylchromen-4-one 238.06 5281894 26664 CHEMBL276915 BXGC0047872 n.a C22H32O13 FHEGHWWLQLFYEI-OVEFDYOPSA-N CCOC(=O)[C@@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H32O13/c1-2-31-20(30)19(10-6-4-3-5-7-10)35-22-18(29)16(27)14(25)12(34-22)9-32-21-17(28)15(26)13(24)11(8-23)33-21/h3-7,11-19,21-29H,2,8-9H2,1H3/t11-,12-,13-,14-,15+,16+,17-,18-,19-,21-,22+/m1/s1 ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate 504.18 73355243 CHEMBL2419613 BXGC0047873 n.a C52H88O22 YERVVNJJSVYXJR-YUPFGSNFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC[C@H]3[C@]2(C)CC[C@H]3[C@@H](O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@@H]2O)O)O)CCC=C(C)C)C)CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C52H88O22/c1-23(2)8-7-9-27(69-46-42(65)39(62)37(60)30(72-46)21-68-45-41(64)34(57)26(56)20-67-45)24-12-15-50(5)25(24)10-11-32-51(50,6)16-13-31-49(3,4)33(14-17-52(31,32)22-55)73-48-44(40(63)36(59)29(19-54)71-48)74-47-43(66)38(61)35(58)28(18-53)70-4 1064.58 BXGC0047874 Tannunolide C C15H18O2 MKSPTSRNVKNQMY-SAXRGWBVSA-N C[C@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=C)C=C1)C InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5-6,10,12-14H,2,4,7H2,1,3H3/t10-,12+,13+,14+/m1/s1 (3R,3aS,9aS,9bS)-3,6-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2-one 230.13 14707535 BXGC0047875 n.a C15H22O3 JWKRZHJQYDUUNQ-BOVGIHKQSA-N O[C@@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](O)c1c(C2)occ1C InChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3/t9-,10+,11+,14+,15+/m0/s1 250.16 BXGC0047876 n.a C23H24O7 WMHKGGITIQNIDV-CQSZACIVSA-N C=CC(c1c(O)c(C[C@H](C(=C)C)O)c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C InChI=1S/C23H24O7/c1-6-23(4,5)16-19(28)12(9-14(25)10(2)3)18(27)15-17(26)11-7-8-13(24)20(29)21(11)30-22(15)16/h6-8,14,24-25,27-29H,1-2,9H2,3-5H3/t14-/m1/s1 412.15 BXGC0047877 Mangiferin C19H18O12 TXKFRRCKZWJXBW-GPRNFGOXSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)c2c(o3)cc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H18O12/c20-4-11-14(25)16(27)17(28)19(30-11)31-18-8(23)3-10-12(15(18)26)13(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,14,16-17,19-23,25-28H,4H2/t11-,14-,16+,17-,19+/m1/s1 1,3,6,7-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 438.08 5319258 50242207 BXGC0047878 Arboreumine C25H40N2O5 QWDUIMTWTQIEFM-GXLIRYJSSA-N C[C@H](/C=C/C(=C/C(=NCC(C(=O)C(CN=C(/C=C(/C=C/[C@@H](O)C)\C)O)(C)C)(C)C)O)/C)O InChI=1S/C25H40N2O5/c1-17(9-11-19(3)28)13-21(30)26-15-24(5,6)23(32)25(7,8)16-27-22(31)14-18(2)10-12-20(4)29/h9-14,19-20,28-29H,15-16H2,1-8H3,(H,26,30)(H,27,31)/b11-9+,12-10+,17-13+,18-14+/t19-,20+ (2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6S)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide 448.29 5323511 BXGC0047879 Veratroylzygadenine C36H51NO10 LQZYJVWXEFXUJG-IWIHHSMWSA-N COc1cc(ccc1OC)C(=O)O[C@H]1CC[C@]2(C3[C@]1(O)O[C@]12CC2[C@@](C1CC3)(O)[C@@H](O)[C@@H](C1C2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)C InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20?,21?,24?,25?, 657.35 35772 BXGC0047880 n.a C29H48O3 BSALBDFYJLSIOZ-AJVVGMEXSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)O)C(=O)C InChI=1S/C29H48O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-24,30,32H,7-17H2,1-6H3/t19-,20+,21-,22+,23+,24+,26-,27+,28+,29+/m0/s1 444.36 76317491 CHEMBL3109395 BXGC0047881 globulixanthone A C19H16O5 HWBGGUSOSGUXJQ-BQYQJAHWSA-N COc1c(O)c(/C=C/C(=C)C)cc2c1oc1cccc(c1c2=O)O InChI=1S/C19H16O5/c1-10(2)7-8-11-9-12-17(22)15-13(20)5-4-6-14(15)24-18(12)19(23-3)16(11)21/h4-9,20-21H,1H2,2-3H3/b8-7+ 324.1 5323527 CHEMBL464342 BXGC0047882 chaetoglobosins C32H36N2O5 OUMWCYMRLMEZJH-VOXRAUTJSA-N C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)C(=O)/C=C/C(=O)[C@@H](/C(=C/1)/C)O)C InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,2 528.26 6438437 CHEMBL472850 BXGC0047883 Aristolochic acid II methyl ester C17H11NO6 RBGIJIJFPKZIDT-UHFFFAOYSA-N COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1)N(=O)=O InChI=1S/C17H11NO6/c1-22-17(19)11-7-13-16(24-8-23-13)15-10-5-3-2-4-9(10)6-12(14(11)15)18(20)21/h2-7H,8H2,1H3 methyl 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate 325.06 85790593 BXGC0047884 10-O-Methylmacluraxanthone C24H24O6 XPXBUMXEOVNYQI-UHFFFAOYSA-N C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(OC)c(O)ccc1c2=O)O)(C)C InChI=1S/C24H24O6/c1-7-23(2,3)16-19-13(10-11-24(4,5)30-19)18(27)15-17(26)12-8-9-14(25)21(28-6)20(12)29-22(15)16/h7-11,25,27H,1H2,2-6H3 5,9-dihydroxy-10-methoxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one 408.16 71458306 CHEMBL2147811 BXGC0047885 n.a C18H26O10 SKRQPTIWMDNXLW-BDORVQJMSA-N OC[C@H]1O[C@@H](O[C@H](CC(=O)c2c(O)cc(cc2OC)OC)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H26O10/c1-8(27-18-17(24)16(23)15(22)13(7-19)28-18)4-10(20)14-11(21)5-9(25-2)6-12(14)26-3/h5-6,8,13,15-19,21-24H,4,7H2,1-3H3/t8-,13+,15+,16-,17+,18+/m0/s1 (3S)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one 402.15 BXGC0047886 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5H-chromen-5-yl C17H15O7 FSXSEHWGHCUQJT-UHFFFAOYSA-N COc1cc(cc(c1O)OC)C1=C(O)C=C2C(=CC(=C[C]2O)O)O1 InChI=1S/C17H15O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7,18-21H,1-2H3 331.08 131834494 BXGC0047887 9,17-Octadecadienal C18H32O RXORHYFDDNAOQS-KTKRTIGZSA-N C=CCCCCCC/C=C\CCCCCCCC=O InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2,9-10,18H,1,3-8,11-17H2/b10-9- (9Z)-octadeca-9,17-dienal 264.25 5365667 BXGC0047888 hesperetin 5-O-glucoside C22H24O11 QSLBWGKNSBMTJL-YMTXFHFDSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](O3)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 (2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 464.13 129663 CHEMBL463462 BXGC0047889 n.a C23H34O5 VSUGZDDLYRRKMV-JRJJMISISA-N CCCCCCCCCC/C=C\C=C/C(=O)/C=C(\C(=O)/C(=C\C(=O)CC)/O)/O InChI=1S/C23H34O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20(25)18-22(27)23(28)21(26)17-19(24)4-2/h13-18,26-27H,3-12H2,1-2H3/b14-13-,16-15-,21-17+,22-18+ 390.24 BXGC0047890 Resveratrol-12-C-beta-glucopyranoside C20H22O8 URWNDISGXOTRRK-JIVMRSFOSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(cc1O)/C=C/c1ccc(cc1)O InChI=1S/C20H22O8/c21-9-15-17(25)18(26)19(27)20(28-15)16-13(23)7-11(8-14(16)24)2-1-10-3-5-12(22)6-4-10/h1-8,15,17-27H,9H2/b2-1+/t15-,17-,18+,19-,20+/m1/s1 (2S,3R,4R,5S,6R)-2-[2,6-dihydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol 390.13 101011049 BXGC0047891 Quinic Acid C7H12O6 AAWZDTNXLSGCEK-WYWMIBKRSA-N O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)O InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1 192.06 QIC CHEMBL465398 BXGC0047892 Malayoside C29H42O9 QITDIWRKOXBKAM-FTRCQBODSA-N O=CC12CCC(CC1CCC1C2CCC2(C1(O)CCC2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17?,18?,19?,20?,21?,23-,24+,25+,26-,27?,28?,29?/m0/s1 14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 534.28 11968722 BXGC0047893 euonine C38H47NO18 QIHHQEWWGMEJTH-VWEYKOQISA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)O InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17-,26+,27+,2 805.28 44584752 CHEMBL443712 BXGC0047894 n.a C16H20O5 JWLHEYGRDDWKPL-INIZCTEOSA-N CC(=O)OC[C@]1(CO1)c1ccc(cc1OC(=O)C(C)C)C InChI=1S/C16H20O5/c1-10(2)15(18)21-14-7-11(3)5-6-13(14)16(9-20-16)8-19-12(4)17/h5-7,10H,8-9H2,1-4H3/t16-/m0/s1 292.13 BXGC0047895 n.a C32H52O2 SFEUTIOWNUGQMZ-FULWPREJSA-N CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@H](C)C(=C)CC1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23+,24-,25-,26+,27+,29-,30+,31-,32-/m1/s1 468.4 BXGC0047896 2,5-Imino-1,2,5-Trideoxy-D-Mannitol C6H13NO3 YRBKDBZXOAEMOT-KVTDHHQDSA-N OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)C InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4-,5-,6-/m1/s1 (2R,3R,4R,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol 147.09 10057640 50242267 CHEMBL443158 BXGC0047897 Callyspongin A C23H24O5S BSASCEAJPUCFDX-BZEHIAJVSA-N C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C[C@H](COS(=O)(=O)O)O InChI=1S/C23H24O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)22-28-29(25,26)27/h1,3-4,9-10,23-24H,5-8,15-17,22H2,(H,25,26,27)/b4-3-,10-9-/t23-/m1/s1 [(2R,14Z,20Z)-2-hydroxytricosa-14,20-dien-3,5,10,12,22-pentaynyl] hydrogen sulfate 412.13 21774473 CHEMBL1207934 BXGC0047898 n.a C49H76O20 FNBWVROKJBBUAG-MDVCOEFCSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@H]3C2=CCOC2=O)O)C)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-21-42(67-36-17-31(53)43(22(2)62-36)68-37-18-33(64-24(4)51)44(23(3)63-37)69-46-41(57)40(56)39(55)34(20-50)66-46)30(52)16-35(61-21)65-26-9-12-47(5)25(15-26)7-8-29-28(47)10-13-48(6)38(27-11-14-60-45(27)58)32(54)19-49(29,48)59/h11,21-23, 984.49 BXGC0047899 Vogeloside C17H24O10 RAYZRCGMIDUTKS-IZDXNTEMSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H](OC)OC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11-,12-,13+,14-,16+,17+/m1/s1 (3R,4aS,5R,6S)-5-ethenyl-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one 388.14 14192589 BXGC0047900 (-)-Secoisolariciresinol C20H26O7 VPDBTIFHPUYJJJ-HGUAOMBGSA-N OC[C@@H]([C@@H](C(c1ccc(c(c1)OC)O)O)CO)Cc1ccc(c(c1)OC)O InChI=1S/C20H26O7/c1-26-18-8-12(3-5-16(18)23)7-14(10-21)15(11-22)20(25)13-4-6-17(24)19(9-13)27-2/h3-6,8-9,14-15,20-25H,7,10-11H2,1-2H3/t14-,15-,20?/m0/s1 (2R,3R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butane-1,4-diol 378.17 44566585 50250505 BXGC0047901 n.a C41H43NO12 XDDAEJYWWRYPIF-LFWGBXPDSA-N O=C[C@]1(C)[C@@H](OC(=O)C)C(OC(=O)c2ccccc2)C(C23C1C1N(C2C2C4(C1O)C3C(OC(=O)C)C([C@@H]2OC(=O)c1ccccc1)C(=C)C4)C)OC(=O)C InChI=1S/C41H43NO12/c1-19-17-40-26-28(53-37(48)23-13-9-7-10-14-23)25(19)29(50-20(2)44)32(40)41-31(27(34(40)47)42(6)33(26)41)39(5,18-43)35(51-21(3)45)30(36(41)52-22(4)46)54-38(49)24-15-11-8-12-16-24/h7-16,18,25-36,47H,1,17H2,2-6H3/t25?,26?,27?,28-,29?,30?, 741.28 BXGC0047902 Cedrelanol C15H26O LHYHMMRYTDARSZ-URGYJCLVSA-N CC1=CC2C(CC1)[C@@](C)(O)CC[C@@H]2C(C)C InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15+/m1/s1 (1S,4R)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 6431302 BXGC0047903 n.a C21H32O3 YQHPIWOMQVRDNX-BLEDVOLGSA-N COC(=O)[C@@]1(C)CCC[C@]2([C@@H]1CCC(=C)[C@@H]2/C=C/[C@](C=C)(O)C)C InChI=1S/C21H32O3/c1-7-19(3,23)14-11-16-15(2)9-10-17-20(16,4)12-8-13-21(17,5)18(22)24-6/h7,11,14,16-17,23H,1-2,8-10,12-13H2,3-6H3/b14-11+/t16-,17-,19-,20+,21-/m0/s1 332.24 BXGC0047904 n.a C22H30O7 GFWUCUVAEYBQOX-HXGWBVKGSA-N OO[C@H]1CC[C@]2(C)O[C@H]2C[C@H]2[C@H]([C@H](/C(=C/CCC1=C)/C)OC(=O)C)OC(=O)C2=C InChI=1S/C22H30O7/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(24)27-20)11-18-22(5,28-18)10-9-17(12)29-25/h8,16-20,25H,1,3,6-7,9-11H2,2,4-5H3/b13-8+/t16-,17+,18+,19+,20-,22+/m1/s1 406.2 BXGC0047905 n.a C13H19NO4 PCXBVCXCFQSVMD-PHFDDMDRSA-N C/C(=C/C)/C(=O)O[C@H]1CCN2(=O)[C@@H]1C(=CC2)CO InChI=1S/C13H19NO4/c1-3-9(2)13(16)18-11-5-7-14(17)6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12+,14-/m0/s1 253.13 BXGC0047906 4,8-Dihydroxyeudesm-7(11)-en-12,8-olide C15H22O4 VMMYFJSUBISYEJ-NGFQHRJXSA-N O=C1O[C@@]2(C(=C1C)C[C@@H]1[C@](C2)(C)CCC[C@@]1(C)O)O InChI=1S/C15H22O4/c1-9-10-7-11-13(2,5-4-6-14(11,3)17)8-15(10,18)19-12(9)16/h11,17-18H,4-8H2,1-3H3/t11-,13-,14-,15+/m1/s1 (4aR,5R,8aR,9aS)-5,9a-dihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one 266.15 91895392 CHEMBL4175335 BXGC0047907 Isoramanone C21H32O4 NWFNMRFBJUONKD-SIQHXTPISA-N O[C@H]1CCC2(C(=CCC3C2C[C@@H](O)C2([C@]3(O)CC[C@@H]2C(=O)C)C)C1)C InChI=1S/C21H32O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16?,17?,18+,19?,20?,21-/m0/s1 1-[(3S,12R,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone 348.23 5318637 BXGC0047908 Epimedin A1 C39H50O20 NLVBYGTTYRFJKH-YFNAFYFCSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,1 3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-o 838.29 92043273 BXGC0047909 anthricin C22H22O7 ZGLXUQQMLLIKAN-XIXJEIPKSA-N COc1cc(cc(c1OC)OC)[C@H]1C2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20?/m0/s1 (5R,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 398.14 71045228 BXGC0047910 Edudiol C21H22O5 HCBAFFVITJAXJE-YCRPNKLZSA-N COc1c2c(OC[C@@H]3[C@H]2Oc2c3ccc(c2)O)cc(c1CC=C(C)C)O InChI=1S/C21H22O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,15,21-23H,6,10H2,1-3H3/t15-,21+/m0/s1 (6aR,11aR)-1-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 354.15 70698091 BXGC0047911 n.a C25H42O12 JZJSTNWTRLNQSL-OSVLYSPJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC(=C(C(C3)(C)C)/C=C/[C@H](O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H42O12/c1-11-7-13(8-25(3,4)14(11)6-5-12(2)27)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h5-6,12-13,15-24,26-33H,7-10H2,1-4H3/b6-5+/t12-,13+,15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1 534.27 BXGC0047912 dichotomitin C18H14O8 PFFOGGCBLWTCPM-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1coc2c(c1=O)c(O)c1c(c2)OCO1 InChI=1S/C18H14O8/c1-22-12-4-8(3-10(19)17(12)23-2)9-6-24-11-5-13-18(26-7-25-13)16(21)14(11)15(9)20/h3-6,19,21H,7H2,1-2H3 9-hydroxy-7-(3-hydroxy-4,5-dimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one 358.07 5316653 BXGC0047913 3alpha,11alpha-Dihydroxylup-20(29)-ene-23,28-dioic acid C30H46O6 VZYJGZZXVOHUMY-DPPLFAKZSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)C(=O)O)O)C(=O)O InChI=1S/C30H46O6/c1-16(2)17-7-12-30(25(35)36)14-13-27(4)18(22(17)30)15-19(31)23-26(3)10-9-21(32)29(6,24(33)34)20(26)8-11-28(23,27)5/h17-23,31-32H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,19+,20+,21+,22+,23+,26-,27+,28+,29-,30-/m0/s1 (1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bR,12R,13aR,13bR)-9,12-dihydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid 502.33 14866192 CHEMBL3357707 BXGC0047914 1,2,15,16-tetrahydrotanshiquinone C18H16O3 AZIUYJPOBCMPON-UHFFFAOYSA-N CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCC=C2C InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-7,10H,3,5,8H2,1-2H3 1,6-dimethyl-1,2,8,9-tetrahydronaphtho[1,2-g][1]benzofuran-10,11-dione 280.11 124416 BXGC0047915 glucotropeolin C14H19NO9S2 QQGLQYQXUKHWPX-LPUQOGTASA-N OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-phenyl-N-sulfooxyethanimidothioate 409.05 656498 BXGC0047916 Pulchellamine D C24H29NO6 UPFWZEIMZFQXJN-QXOHZNJTSA-N O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](CN[C@H](C(=O)O)Cc1ccccc1)C(=O)O3)C(=C)[C@H](C2)O InChI=1S/C24H29NO6/c1-12-8-19(27)21-16(11-25-17(23(28)29)9-14-6-4-3-5-7-14)24(30)31-22(21)20-13(2)18(26)10-15(12)20/h3-7,15-22,25-27H,1-2,8-11H2,(H,28,29)/t15-,16-,17-,18-,19-,20-,21+,22+/m0/s1 (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-phenylpropanoic acid 427.2 24862638 CHEMBL465700 BXGC0047917 Streptogramin A C28H35N3O7 DAIKHDNSXMZDCU-FQTGFAPKSA-N OC1=NC/C=C/C(=C/[C@@H](O)CC(=O)Cc2nc(C(=O)N3C(=CCC3)C(=O)O[C@@H]([C@@H](/C=C/1)C)C(C)C)co2)/C InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 525.25 5459319 DB01669 VIR CHEMBL1236670 BXGC0047918 Hydroxysugiresinol C17H18O5 KTBMETYOQLNVNV-IAOVAPTHSA-N Oc1ccc(cc1)[C@@H]1OC[C@H]([C@@H](C1)c1ccc(c(c1)O)O)O InChI=1S/C17H18O5/c18-12-4-1-10(2-5-12)17-8-13(16(21)9-22-17)11-3-6-14(19)15(20)7-11/h1-7,13,16-21H,8-9H2/t13-,16+,17+/m0/s1 4-[(2R,4S,5S)-5-hydroxy-2-(4-hydroxyphenyl)oxan-4-yl]benzene-1,2-diol 302.12 12310688 BXGC0047919 celacinnine C25H31N3O2 OROFOUPCOTVAJQ-NSFRLNINSA-N OC1=NCCCN(CCCCN[C@@H](C1)c1ccccc1)C(=O)/C=C/c1ccccc1 InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14+/t23-/m0/s1 (2S)-2-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one 405.24 6452921 BXGC0047920 Sarcandrolide C C42H46O15 ADJGXPUZMBQGOG-IYEHQSOQSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C(=C/COC(=O)[C@H](CC(=O)OC1)OC(=O)C)/C)[C@@H]1[C@H]2C1)C)/C InChI=1S/C42H46O15/c1-16-7-8-53-38(50)26(56-18(3)43)13-29(44)54-14-21-23-12-27-39(4,24-11-25(24)41(27,51)15-55-35(16)47)28-10-20-19-9-22(19)40(5)31(20)32(42(23,28)57-37(21)49)30(33(45)34(40)46)17(2)36(48)52-6/h7,19,22,24-28,32,34,46,51H,8-15H2,1-6H3/b16-7 790.28 44627382 CHEMBL1077073 BXGC0047921 n.a C42H72O36 NTEHZCJQMOFSAC-YJEJFVQLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[ InChI=1S/C42H72O36/c43-1-8-15(50)21(56)24(59)37(67-8)74-31-16(51)10(3-45)69-39(26(31)61)76-33-18(53)12(5-47)71-41(28(33)63)78-35-20(55)13(6-48)72-42(29(35)64)77-34-19(54)11(4-46)70-40(27(34)62)75-32-17(52)9(2-44)68-38(25(32)60)73-30-14(7-49)66-36(65)23(58 1152.38 BXGC0047922 4-Iodo-N-methylphenylalanine C10H12INO2 CAHSXUAIDOEVFH-UHFFFAOYSA-N CNC(C(=O)O)Cc1ccc(cc1)I InChI=1S/C10H12INO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14) 3-(4-iodophenyl)-2-(methylamino)propanoic acid 304.99 17933024 BXGC0047923 Cirsimarin C23H24O11 RETJLKUBHXTIGH-FZFRBNDOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1 5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 476.13 159460 50250467 CHEMBL517637 BXGC0047924 Taxuspine M C35H44O10 KKUSQQKRXOHDJQ-ZWCBWACKSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](O)C1=C([C@H](C[C@]1(C2)C(O)(C)C)OC(=O)C)C InChI=1S/C35H44O10/c1-19-25-17-35(33(6,7)41)18-27(42-21(3)36)20(2)30(35)31(40)32(44-23(5)38)34(25,8)28(43-22(4)37)16-26(19)45-29(39)15-14-24-12-10-9-11-13-24/h9-15,25-28,31-32,40-41H,1,16-18H2,2-8H3/b15-14+/t25-,26+,27+,28+,31-,32+,34+,35+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate 624.29 5321754 CHEMBL128730 BXGC0047925 7-Oxostigmasterol C29H46O2 UKMCCFHULJHJNS-RVFLFKIDSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one 426.35 12044013 CHEMBL2376389 BXGC0047926 theobromine C7H8N4O2 YAPQBXQYLJRXSA-ZDOIIHCHSA-N [13CH3]n1cnc2c1c(O)nc(=O)n2[13CH3] InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/i1+1,2+1 3,7-di(methyl)purine-2,6-dione 180.06 9989875 BXGC0047927 n.a C24H32NO10 ZBRRQHJHHZFGNX-NBNRBSLVSA-N OCC[n+]1cccc(c1)C=C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H32NO10/c1-3-15-16(7-6-14-5-4-8-25(11-14)9-10-26)17(22(31)32-2)13-33-23(15)35-24-21(30)20(29)19(28)18(12-27)34-24/h3-8,11,13,15-16,18-21,23-24,26-30H,1,9-10,12H2,2H3/q+1/t15-,16+,18-,19-,20+,21-,23+,24+/m1/s1 494.2 BXGC0047928 n.a C18H24O9 AMEZBGPRIRXFEL-UHFFFAOYSA-N COc1cc(C=CC(=O)OCC2OCC(C(C2O)O)O)cc(c1OC)OC InChI=1S/C18H24O9/c1-23-12-6-10(7-13(24-2)18(12)25-3)4-5-15(20)27-9-14-17(22)16(21)11(19)8-26-14/h4-7,11,14,16-17,19,21-22H,8-9H2,1-3H3 (3,4,5-trihydroxyoxan-2-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate 384.14 BXGC0047929 n.a C55H92O23 ZCVPBYMQBJPBCT-WZCOPVJESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)COC(=O)C)O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)38(62)31(74-49)23-72-47-43(67)36(60)28(59)21-71-47)26-12-17-54(8)35(26)27(58)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)39(63)30(75-50)22-70-25(3)57)77-48-44(68)40(64)37(61)2 1120.6 BXGC0047930 6beta-Hydroxyeremophilenolide C15H22O3 YDCNBSJHGGIZNP-WGGGYHPKSA-N O=C1O[C@@H]2C(=C1C)[C@@H](O)[C@]1([C@@H](C2)CCC[C@@H]1C)C InChI=1S/C15H22O3/c1-8-5-4-6-10-7-11-12(9(2)14(17)18-11)13(16)15(8,10)3/h8,10-11,13,16H,4-7H2,1-3H3/t8-,10+,11-,13+,15+/m0/s1 (4S,4aR,5S,8aR,9aS)-4-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one 250.16 14866157 BXGC0047931 n.a C26H34O12 LQVNYRWMNGPIEB-LJSMMZQXSA-N C[C@@H](O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/[C@@H]1[C@@]2(C)CO[C@]1(C)CC(=O)C2 InChI=1S/C26H34O12/c1-12(4-5-18-25(2)8-14(27)9-26(18,3)36-11-25)37-24-22(33)21(32)20(31)17(38-24)10-35-23(34)13-6-15(28)19(30)16(29)7-13/h4-7,12,17-18,20-22,24,28-33H,8-11H2,1-3H3/b5-4+/t12-,17-,18-,20-,21+,22-,24-,25-,26-/m1/s1 538.21 BXGC0047932 Araloside A C47H74O18 KQSFNXMDCOFFGW-QIUYVDLSSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)O InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-2 (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydro 926.49 11968764 BXGC0047933 Notoginsenoside T5 C41H68O12 HXAJCOUXPGZOSR-AILNWJDNSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2C(=C)CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)22-12-15-40(7)29(22)23(43)16-27-39(6)14-13-28(45)38(4,5)35(39)25(17-41(27,40)8)51-37-34(32(48)31(47)26(18-42)52-37)53-36-33(49)30(46)24(44)19-50-36/h10,22-37,42-49H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,27-,28+ (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymeth 752.47 102004610 BXGC0047934 ethyl vinyl sulfide C4H8S AFGACPRTZOCNIW-UHFFFAOYSA-N CCSC=C InChI=1S/C4H8S/c1-3-5-4-2/h3H,1,4H2,2H3 ethenylsulfanylethane 88.03 12320 BXGC0047935 .beta.-Barbatene C15H24 RTONMYLSQISFQA-JALIKCBVSA-N C=C1CC[C@@]2(CC1[C@]1(C)CCC[C@]21C)C InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h12H,1,5-10H2,2-4H3/t12?,13-,14+,15-/m1/s1 204.19 6427472 BXGC0047936 n.a C17H14O5 YLZYAUCOYZKLMA-SJKOYZFVSA-N COc1ccc2c(c1)OC[C@H]1[C@@H]2Oc2c1cc1c(c2)OCO1 InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17-/m1/s1 298.08 373519 CHEMBL1983713 BXGC0047937 Silane, - C3H7OSi LNMLDSXZKBIROU-UHFFFAOYSA-N COCC[Si] InChI=1S/C3H7OSi/c1-4-2-3-5/h2-3H2,1H3 2-methoxyethylsilicon 87.03 53727372 BXGC0047938 3beta-Acetoxy-13beta,28-epoxyoleanane-16-one C32H50O4 GKGKBALMUMWHMB-QANSPSDCSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)CC(=O)[C@@]1([C@H]3CC(C)(C)CC1)CO2)C)C InChI=1S/C32H50O4/c1-20(33)36-25-11-12-28(6)21(27(25,4)5)9-13-29(7)22(28)10-14-32-23-17-26(2,3)15-16-31(23,19-35-32)24(34)18-30(29,32)8/h21-23,25H,9-19H2,1-8H3/t21-,22+,23+,25-,28-,29+,30-,31+,32-/m0/s1 498.37 101426127 BXGC0047939 4' hydroxy tangeretin C19H18O7 PYIYGRLUCBIXOU-UHFFFAOYSA-N COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2c(c1OC)OC)OC InChI=1S/C19H18O7/c1-22-13-9-12-14(18(24-3)17(13)23-2)15(21)19(25-4)16(26-12)10-5-7-11(20)8-6-10/h5-9,20H,1-4H3 2-(4-hydroxyphenyl)-3,5,6,7-tetramethoxychromen-4-one 358.11 13983731 BXGC0047940 Myricoside C34H44O19 KAKUSAKVVYFENV-QQJCWCMXSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC1OC[C@]([C@H]1O)(O)CO)O)O InChI=1S/C34H44O19/c1-15-24(42)28(52-33-30(45)34(46,13-36)14-48-33)25(43)32(49-15)53-29-26(44)31(47-9-8-17-3-6-19(38)21(40)11-17)50-22(12-35)27(29)51-23(41)7-4-16-2-5-18(37)20(39)10-16/h2-7,10-11,15,22,24-33,35-40,42-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24- [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-4-[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 756.25 45027866 BXGC0047941 n.a C25H28O10 ZOOQSYSDJPCTCO-LOSJGSFVSA-N COc1cc(C=CCOC(=O)C)cc2c1O[C@](O)(c1ccc(c(c1)OC)O)[C@@](C2)(O)COC(=O)C InChI=1S/C25H28O10/c1-15(26)33-9-5-6-17-10-18-13-24(29,14-34-16(2)27)25(30,35-23(18)22(11-17)32-4)19-7-8-20(28)21(12-19)31-3/h5-8,10-12,28-30H,9,13-14H2,1-4H3/t24-,25+/m0/s1 488.17 BXGC0047942 n.a C29H48O JNYKCGNCXSSXEF-NQDUAKDMSA-N CC/C(=C\C[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)/C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,19-20,23-27,30H,7-8,11-18H2,1-6H3/b21-9+/t20-,23+,24-,25-,26-,27-,28+,29-/m1/s1 412.37 BXGC0047943 n.a C20H32O5 CILYFPDQSVZRMZ-OMZCVMJRSA-N OCC(=O)C(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O InChI=1S/C20H32O5/c1-13(14(22)12-21)6-7-16-18(2)9-5-10-19(3,17(23)24)15(18)8-11-20(16,4)25/h15-16,21,25H,1,5-12H2,2-4H3,(H,23,24)/t15-,16-,18+,19+,20-/m1/s1 352.22 BXGC0047944 Isosilybin B C25H22O10 FDQAOULAVFHKBX-WAABAYLZSA-N OC[C@@H]1Oc2cc(ccc2O[C@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 10885340 CHEMBL3542340 BXGC0047945 n.a C16H24O2 CIUAVLQXCZTUGX-UHFFFAOYSA-N COC(=O)C=C(CCC=C(CC=CC(=C)C)C)C InChI=1S/C16H24O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h6,8,10,12H,1,7,9,11H2,2-5H3 248.18 BXGC0047946 Phellodendroside C26H30O11 BIXCRRQKYRPIOC-HNIQVGLYSA-N OC[C@H]1O[C@@H](OC2C(Oc3c(C2=O)c(O)cc2c3CCC(O2)(C)C)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O11/c1-26(2)8-7-13-15(37-26)9-14(29)17-19(31)24(22(35-23(13)17)11-3-5-12(28)6-4-11)36-25-21(33)20(32)18(30)16(10-27)34-25/h3-6,9,16,18,20-22,24-25,27-30,32-33H,7-8,10H2,1-2H3/t16-,18-,20+,21-,22?,24?,25+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one 518.18 101316827 BXGC0047947 chitobiose C12H24N2O9 QLTSDROPCWIKKY-PMCTYKHCSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)O)N InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1 (2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol 340.15 16213812 BXGC0047948 Ergocalciferols C28H44O MECHNRXZTMCUDQ-CLTZFDELSA-N O[C@H]1CCC(=C)/C(=C\C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12-,24-13-/t20-,22-,25-,26+,27-,28+/m0/s1 (1S,3Z)-3-[(2Z)-2-[(1R,3aS,7aR)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 44630173 BXGC0047949 Vinaginsenoside R3 C48H82O17 NJPDRQDELKMUTI-NIUQCDFYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O17/c1-23(2)10-9-16-48(8,65-42-39(59)36(56)33(53)27(21-50)61-42)25-13-18-46(6)24(25)11-12-30-45(5)17-15-31(44(3,4)29(45)14-19-47(30,46)7)63-43-40(37(57)34(54)28(22-51)62-43)64-41-38(58)35(55)32(52)26(20-49)60-41/h10,24-43,49-59H,9,11-22H2,1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16, 930.56 92043620 BXGC0047950 n.a C10H12O6 DEZBPOJFSPMPHL-BDNRQGISSA-N OCC1=C[C@H]([C@H]2[C@@H]1[C@H](O)OC=C2C(=O)O)O InChI=1S/C10H12O6/c11-2-4-1-6(12)8-5(9(13)14)3-16-10(15)7(4)8/h1,3,6-8,10-12,15H,2H2,(H,13,14)/t6-,7-,8+,10-/m1/s1 228.06 BXGC0047951 antithiamine factor C12H14O5 JHLPYWLKSLVYOI-SNAWJCMRSA-N COC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+ methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 238.08 5321318 CHEMBL146713 BXGC0047952 stemoninoamide C17H23NO4 DVRWOSGUHQABHJ-SCYMPEOESA-N CC[C@H]1[C@H]2[C@H](O[C@@]31C=C(C(=O)O3)C)CCCN1[C@H]2CCC1=O InChI=1S/C17H23NO4/c1-3-11-15-12-6-7-14(19)18(12)8-4-5-13(15)21-17(11)9-10(2)16(20)22-17/h9,11-13,15H,3-8H2,1-2H3/t11-,12-,13+,15+,17-/m0/s1 305.16 12116764 CHEMBL482672 BXGC0047953 quinolacetic acid C8H8O4 RFJUCKOEXRTZPN-UHFFFAOYSA-N OC(=O)CC1(O)C=CC(=O)C=C1 InChI=1S/C8H8O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h1-4,12H,5H2,(H,10,11) 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid 168.04 6453213 BXGC0047954 n.a C18H22O5 QCEYUNMTQLCPRK-MKLPWERESA-N C[C@@H]1CC(=O)[C@]2(C1=CC(=O)[C@@]1([C@@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C InChI=1S/C18H22O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h6-8,12-15,21H,5H2,1-4H3/t7-,8-,12-,13+,14-,15-,17-,18+/m1/s1 318.15 11109942 BXGC0047955 J3.612.207B C21H24O5 CQDVFBMTEZFKKY-PUYRJQRLSA-N OC/C=C/C#CC#C/C=C\C=C\[C@H](OC(=O)C=C(C)C)CCOC(=O)C InChI=1S/C21H24O5/c1-18(2)17-21(24)26-20(14-16-25-19(3)23)13-11-9-7-5-4-6-8-10-12-15-22/h7,9-13,17,20,22H,14-16H2,1-3H3/b9-7-,12-10+,13-11+/t20-/m0/s1 356.16 132941086 BXGC0047956 n.a C25H34O8 LUAMQGUHLJTZLC-ALHKSFQMSA-N C/C=C(\C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@H](C)[C@@H](O)[C@H]1[C@H]([C@H]2O)C(=C)C(=O)O1)C)OC(=O)/C(=C\C)/C)/C InChI=1S/C25H34O8/c1-8-11(3)22(28)31-15-10-16(32-23(29)12(4)9-2)25(7)18(15)14(6)19(26)20-17(21(25)27)13(5)24(30)33-20/h8-9,14-21,26-27H,5,10H2,1-4,6-7H3/b11-8-,12-9-/t14-,15-,16+,17+,18+,19+,20+,21+,25+/m0/s1 462.23 BXGC0047957 Protogracillin C51H84O23 GMCGZPQYTRHQRU-DURCYNTASA-N OC[C@H]1OC(OC2CCC3(C(=CC[C@@H]4[C@H]3CC[C@]3(C4C[C@@H]4[C@H]3[C@@H](C)C(O4)(O)CCC(CO[C@@H]3O[C@H](CO)[C@@H](C([C@@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)OC1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)7 1064.54 45358144 BXGC0047958 n.a C30H36O7 AMIPWEKLJVRITL-SRDQYVRTSA-N CC(=CC[C@H](C(=C)C)Cc1c2O[C@@H]([C@@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)c1ccc(cc1O)O)C InChI=1S/C30H36O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,28,30-34,36H,5,9,11,13H2,1-4,6H3/t18-,28+,30+/m0/s1 508.25 BXGC0047959 Cedranone C15H24O CHPQWDBBFXQHQC-RXHHHXIQSA-N O=C1C[C@]23C[C@@H]([C@H]1C)C([C@@H]3CC[C@H]2C)(C)C InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3/t9-,10-,11+,13+,15-/m1/s1 220.18 21723991 BXGC0047960 n.a C49H42O20 KIRBPGMHGPWCPX-DKVHZQDTSA-O COc1cc(cc(c1O)OC)C1=C(O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)c2c3c(O1)cc(O)cc3[o+]c(c2)c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O InChI=1S/C49H42O20/c1-62-35-12-22(13-36(63-2)41(35)58)46-48(69-49-44(61)43(60)42(59)37(67-49)19-64-38(57)10-5-20-3-7-23(50)8-4-20)26-17-34(65-32-14-24(51)15-33(66-46)39(26)32)40-30(55)18-28(53)25-16-31(56)45(68-47(25)40)21-6-9-27(52)29(54)11-21/h3-15,17-1 952.24 BXGC0047961 Gnf-Pf-2580 C16H12O5 BMYGDZTYQFCHKI-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)ccc1c2ccc(c1OC)O InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3 7-hydroxy-2,8-dimethoxyphenanthrene-1,4-dione 284.07 174864 CHEMBL600127 BXGC0047962 Vitecetin C18H16O8 LVDBEFRVSYPLRQ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(O)c(c(c1)OC)O InChI=1S/C18H16O8/c1-23-9-6-10(19)14-12(7-9)26-17(18(25-3)16(14)22)8-4-11(20)15(21)13(5-8)24-2/h4-7,19-21H,1-3H3 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one 360.08 21676154 CHEMBL3339151 BXGC0047963 methyl vaccenate C19H36O2 PVVODBCDJBGMJL-CMDGGOBGSA-N CCCCCC/C=C/CCCCCCCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8+ methyl (E)-octadec-11-enoate 296.27 5364432 BXGC0047964 n.a C29H48O MCWVPSBQQXUCTB-BEURHDQWSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27-,28+,29-/m1/s1 412.37 BXGC0047965 4,5-dehydropipecolic acid C6H9NO2 YCQPUTODZKESPK-YFKPBYRVSA-N OC(=O)[C@@H]1CC=CCN1 InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m0/s1 (2S)-1,2,3,6-tetrahydropyridin-1-ium-2-carboxylate 127.06 441442 BXGC0047966 3,7-dimethyloct-1-en-3-ol C10H20O IUDWWFNDSJRYRV-UHFFFAOYSA-N C=CC(CCCC(C)C)(O)C InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h5,9,11H,1,6-8H2,2-4H3 3,7-dimethyloct-1-en-3-ol 156.15 86748 BXGC0047967 n.a C9H12O3 UHDDGONMYAQWBV-SECBINFHSA-N CO[C@@H](c1ccc(cc1)O)CO InChI=1S/C9H12O3/c1-12-9(6-10)7-2-4-8(11)5-3-7/h2-5,9-11H,6H2,1H3/t9-/m1/s1 168.08 BXGC0047968 Furanoeremophilane-6beta,10beta-diol C15H22O3 NEEFWFDZIRSXDP-PUPMMZHASA-N C[C@H]1CCC[C@]2([C@]1(C)[C@H](O)c1c(C2)occ1C)O InChI=1S/C15H22O3/c1-9-8-18-11-7-15(17)6-4-5-10(2)14(15,3)13(16)12(9)11/h8,10,13,16-17H,4-7H2,1-3H3/t10-,13+,14-,15-/m0/s1 (4S,4aS,5S,8aS)-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4,8a-diol 250.16 5317427 BXGC0047969 columbin C20H22O6 AALLCALQGXXWNA-DURQJQQASA-N O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@@H]2C=C[C@@]1(O)C(=O)O2)C)C)c1cocc1 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14-,15-,18+,19+,20+/m0/s1 358.14 188289 BXGC0047970 5,4'-Dihydroxy-3,3'-dimethoxy-7-prenyloxyflavone C22H22O7 SOFOHQOMTJOUFP-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)OCC=C(C)C)c1ccc(c(c1)OC)O InChI=1S/C22H22O7/c1-12(2)7-8-28-14-10-16(24)19-18(11-14)29-21(22(27-4)20(19)25)13-5-6-15(23)17(9-13)26-3/h5-7,9-11,23-24H,8H2,1-4H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-(3-methylbut-2-enoxy)chromen-4-one 398.14 44259689 BXGC0047971 Ilekudinoside E C47H76O18 RJERVICEUNVSDW-YZIKYWQWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@](C)(O)[C@H](C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-40-34(56)32(54)30(52)25(19-49)62-40)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)63-38-35(57)36(23(50)20-60-38)64-39-33(55)31(53)29(51)24(18-48)61-39/h8,21,23-40,48-57,59H,9-2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptameth 928.5 21635825 CHEMBL503930 BXGC0047972 n.a C20H34O2 HFLHGNCIJOHMBM-XUBFPOGISA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@H](CC1)[C@@](C3)(C)O)C InChI=1S/C20H34O2/c1-17(13-21)7-4-8-18(2)15(17)6-10-20-9-5-14(11-16(18)20)19(3,22)12-20/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+/m0/s1 306.26 BXGC0047973 n.a C20H22O5 IJAFYCQHLNAYDS-WCQYABFASA-N CCCC(=O)c1c(O)ccc(c1O)[C@H]1C[C@H](C)Oc2c1c(O)ccc2 InChI=1S/C20H22O5/c1-3-5-14(21)19-16(23)9-8-12(20(19)24)13-10-11(2)25-17-7-4-6-15(22)18(13)17/h4,6-9,11,13,22-24H,3,5,10H2,1-2H3/t11-,13+/m0/s1 342.15 BXGC0047974 methyl linoleate hydroperoxide C19H34O2 WTTJVINHCBCLGX-ZDVGBALWSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+ methyl (9E,12E)-octadeca-9,12-dienoate 294.26 5362793 BXGC0047975 n.a C19H22O6 VSJGYMSTWHUFMX-OALUTQOASA-N OCCCc1ccc2c(c1)O[C@H]([C@@H](O2)CO)c1ccc(c(c1)OC)O InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1 346.14 11393842 50335921 CHEMBL1668115 BXGC0047976 Terpinyl acetate C12H20O2 IGODOXYLBBXFDW-NSHDSACASA-N CC(=O)OC([C@@H]1CCC(=CC1)C)(C)C InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1 2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl acetate 196.15 11469649 BXGC0047977 costunolide C15H20O2 HRYLQFBHBWLLLL-RFXWPVDASA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CCC(=CCC1)C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5?,11-9+/t13-,14+/m0/s1 (3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 232.15 6436243 BXGC0047978 n.a C16H14O5 VITHXELBTADOIS-HOTGVXAUSA-N COC(=O)[C@@]12O[C@@]2(C=C(C)C)C(=O)c2c(C1=O)cccc2 InChI=1S/C16H14O5/c1-9(2)8-15-12(17)10-6-4-5-7-11(10)13(18)16(15,21-15)14(19)20-3/h4-8H,1-3H3/t15-,16-/m0/s1 286.08 BXGC0047979 stigmast-1,4-dien-3-one C29H46O JGPRZIQBLSTSOH-XJZKHKOHSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h14,16,18-21,24-27H,7-13,15,17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 410.35 53954331 BXGC0047980 CID 360846 C26H38O5 QYPGFMLLGVPVHG-IPFQZCJUSA-N CC(=CC[C@]1(C)C(=C(C[C@H]2[C@@H](CC[C@@]2(C)O)C(=C)C)C(=C(C1=O)C(=O)C(C)C)O)O)C InChI=1S/C26H38O5/c1-14(2)9-11-25(7)23(29)18(22(28)20(24(25)30)21(27)16(5)6)13-19-17(15(3)4)10-12-26(19,8)31/h9,16-17,19,28-29,31H,3,10-13H2,1-2,4-8H3/t17-,19-,25+,26+/m0/s1 (6R)-3,5-dihydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-methyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 430.27 10410455 CHEMBL3581592 BXGC0047981 n.a C19H18O4 GZWARWSOKSZORD-UHFFFAOYSA-N CC(=CCc1cc(O)cc2c1oc(c2)c1cc(O)cc(c1)O)C InChI=1S/C19H18O4/c1-11(2)3-4-12-5-15(20)8-14-9-18(23-19(12)14)13-6-16(21)10-17(22)7-13/h3,5-10,20-22H,4H2,1-2H3 310.12 BXGC0047982 n.a C26H30O8 KBDSLGBFQAGHBE-RZUFXSGTSA-N O=C1OC[C@]23[C@@H](C1)OC([C@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15+,17+,19-,20+,23-,24-,25+,26+/m0/s1 470.19 BXGC0047983 2-Methoxy-3-allylphenol C10H12O2 HKHVWTUGAJEQNP-UHFFFAOYSA-N COc1c(CC=C)cccc1O InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(11)10(8)12-2/h3-4,6-7,11H,1,5H2,2H3 2-methoxy-3-prop-2-enylphenol 164.08 596373 BXGC0047984 Delavine C27H45NO2 NEMWYOKGHGSVSC-MPVLOGSHSA-N O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2C1C)C InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16?,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1 415.35 101634962 BXGC0047985 12-Hydroxyabieta-8,11,13-triene-18-oic acid methyl ester C21H30O3 LLPVUJKHELUZHR-HMXCVIKNSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C InChI=1S/C21H30O3/c1-13(2)15-11-14-7-8-18-20(3,16(14)12-17(15)22)9-6-10-21(18,4)19(23)24-5/h11-13,18,22H,6-10H2,1-5H3/t18-,20-,21-/m1/s1 methyl (1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate 330.22 14132237 BXGC0047986 arvenin III C36H54O12 GOWXUGYRPHOTEQ-QYNXQQORSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C2=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-12,18-22,25-28,30,37-38,41-43,45-46H,10,13-16H2,1-8H3/b12-11+/t18-,19-,20+,21-, (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-d 678.36 21579640 CHEMBL538201 BXGC0047987 n.a C17H22O2 YXYSCXJDBLSCMC-GUTXKFCHSA-N CC(=O)[C@@H]1C[C@H]2[C@@H](C=C1C)Cc1c(C2(C)C)cco1 InChI=1S/C17H22O2/c1-10-7-12-8-16-14(5-6-19-16)17(3,4)15(12)9-13(10)11(2)18/h5-7,12-13,15H,8-9H2,1-4H3/t12-,13+,15-/m0/s1 258.16 BXGC0047988 n.a C29H46O6 PXTIIUMXCZPMLL-LKPNRNNLSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@@]1(O)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C29H46O6/c1-16-9-12-28(23(33)34)14-26(5)18(22(28)17(16)2)7-8-19-24(3)11-10-20(31)27(6,15-30)29(24,35)21(32)13-25(19,26)4/h7,16-17,19-22,30-32,35H,8-15H2,1-6H3,(H,33,34)/t16-,17+,19-,20-,21-,22+,24-,25-,26-,27+,28+,29+/m1/s1 490.33 BXGC0047989 n.a C33H26O10 FELRTXMPQIMFRR-HSZRJFAPSA-N COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1c1c(OC)cc2c(c1O)C(=O)C[C@@H](O2)c1ccc(cc1)O)O InChI=1S/C33H26O10/c1-39-19-10-6-17(7-11-19)33-30(32(38)27-21(35)12-20(40-2)13-25(27)43-33)29-24(41-3)15-26-28(31(29)37)22(36)14-23(42-26)16-4-8-18(34)9-5-16/h4-13,15,23,34-35,37H,14H2,1-3H3/t23-/m1/s1 582.15 BXGC0047990 n.a C25H30 LCGUYDCJPRVNCX-UHFFFAOYSA-N C=CCCCCCCCCCc1ccc2c(c1)ccc1c2cccc1 InChI=1S/C25H30/c1-2-3-4-5-6-7-8-9-10-13-21-16-19-25-23(20-21)18-17-22-14-11-12-15-24(22)25/h2,11-12,14-20H,1,3-10,13H2 330.23 BXGC0047991 n.a C15H12N2O2 STZUJCKEHJWUNP-UHFFFAOYSA-N COc1ccc2c(c1)c1ccnc3c1n2C(=O)CC3 InChI=1S/C15H12N2O2/c1-19-9-2-4-13-11(8-9)10-6-7-16-12-3-5-14(18)17(13)15(10)12/h2,4,6-8H,3,5H2,1H3 252.09 BXGC0047992 n.a C16H19NO6 YGAKTQSJNNGYQZ-SNVBAGLBSA-N COc1c([C@@H](CC(=O)C)O)c(O)nc2c1ccc(c2OC)OC InChI=1S/C16H19NO6/c1-8(18)7-10(19)12-14(22-3)9-5-6-11(21-2)15(23-4)13(9)17-16(12)20/h5-6,10,19H,7H2,1-4H3,(H,17,20)/t10-/m1/s1 321.12 BXGC0047993 Morphinan-4,5-epoxy-3,6-di-ol, 6-[7-nitrobenzofurazan-4-yl]amino- C26H27N5O6 SVELQXHKQUZWOU-UHFFFAOYSA-N OC1CC2C3Cc4c5C2(C(C1Nc1ccc(c2c1non2)N(=O)=O)Oc5c(O)cc4)CCN3CC1CC1 InChI=1S/C26H27N5O6/c32-18-6-3-13-9-17-14-10-19(33)23(27-15-4-5-16(31(34)35)22-21(15)28-37-29-22)25-26(14,20(13)24(18)36-25)7-8-30(17)11-12-1-2-12/h3-6,12,14,17,19,23,25,27,32-33H,1-2,7-11H2 3-(cyclopropylmethyl)-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,9-diol 505.2 543326 BXGC0047994 n.a C17H26BrClO3 DVONIFXCMJQOGF-ASANIRNASA-N CC(=O)O[C@H]1C[C@](C)(Cl)[C@H](C[C@]21[C@]1(C)CC[C@H](C2(C)C)O1)Br InChI=1S/C17H26BrClO3/c1-10(20)21-13-9-15(4,19)11(18)8-17(13)14(2,3)12-6-7-16(17,5)22-12/h11-13H,6-9H2,1-5H3/t11-,12+,13-,15-,16-,17+/m0/s1 392.08 BXGC0047995 LPRP-Et-97543 C17H16O5 BFVOQLBTLZMHPR-LLVKDONJSA-N Oc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)c(c(c2)O)C InChI=1S/C17H16O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-5,7,11,18-20H,6,8H2,1H3/t11-/m1/s1 (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydrochromen-4-one 300.1 71585044 CHEMBL2385398 BXGC0047996 (-)-(7R,8R)-Machilin D C20H24O5 WCFYXOLUODJLKB-IJVJVEAYSA-N C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)C InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+/t13-,20+/m1/s1 4-[(1R,2R)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2-methoxyphenol 344.16 13939327 CHEMBL3105537 BXGC0047997 Ebracteolatanolide B C20H30O5 BEVHDQRDCPDJKW-ZDKYKMBBSA-N OC1[C@@H]2OC(=O)C(=C2C(C2([C@@H]1C1(C)CCCC([C@H]1CC2)(C)C)O)O)C InChI=1S/C20H30O5/c1-10-12-14(25-17(10)23)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15,24)16(12)22/h11,13-16,21-22,24H,5-9H2,1-4H3/t11-,13?,14-,15+,16?,19?,20?/m1/s1 (4aR,10aR,11aR)-6a,7,11-trihydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one 350.21 5316988 BXGC0047998 Bisdeacetyltaxinine C31H38O7 VINWCUNFNJBSQA-IRZWYNESSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](O)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C31H38O7/c1-17-22(33)16-21-28(37-19(3)32)26-18(2)23(38-24(34)13-12-20-10-8-7-9-11-20)14-15-31(26,6)29(36)27(35)25(17)30(21,4)5/h7-13,21,23,26-29,35-36H,2,14-16H2,1,3-6H3/b13-12+/t21-,23-,26-,27+,28+,29-,31+/m0/s1 522.26 11060407 CHEMBL6851 BXGC0047999 acetyl-11-ketoboswellic acid C32H48O5 HMMGKOVEOFBCAU-XUEZKKGGSA-N CC(=O)O[C@@H]1CC[C@]2(C([C@@]1(C)C(=O)O)CC[C@@]1(C2C(=O)C=C2[C@@]1(C)CC[C@@]1(C2[C@@H](C)[C@H](C)CC1)C)C)C InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25?,26?,28-,29+,30-,31-,32-/m1/s1 (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid 512.35 6918115 BXGC0048000 n.a C14H14O5 GGSOFAHOBAQOMR-KBPBESRZSA-N Oc1ccc(cc1)[C@@H]([C@H](c1cc(O)cc(c1)O)O)O InChI=1S/C14H14O5/c15-10-3-1-8(2-4-10)13(18)14(19)9-5-11(16)7-12(17)6-9/h1-7,13-19H/t13-,14-/m0/s1 262.08 BXGC0048001 Lactose, Anhydrous C12H22O11 GUBGYTABKSRVRQ-DCSYEGIMSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 6134 LAT 50370453 CHEMBL417016 BXGC0048002 cabraleahydroxylactone C27H44O3 AHDUWGQSZYSNEY-HUOCPXEISA-N O=C1CC[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C InChI=1S/C27H44O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-21,28H,7-16H2,1-6H3/t17-,18+,19+,20-,21-,24+,25-,26-,27+/m1/s1 (5S)-5-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one 416.33 44421648 CHEMBL224197 BXGC0048003 n.a C21H32O8 OWPORVMZZJAHEF-XVZIILIHSA-N OC[C@H]1O[C@H](O[C@@H]2C/C=C(\C)/CC[C@@H]3[C@@H](/C=C/2\C)OC(=O)[C@H]3C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t12-,13-,14+,15+,16+,17+,18-,19+,21-/m0/s1 412.21 BXGC0048004 Napiferoside C21H30O9 KRIIHCDVUZEPQL-GXKIPKBCSA-N OC[C@H]1O[C@@H](OC(=O)C2C=C3CCCC(=C3CC2C(C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-9-4-3-5-11-6-14(13(7-12(9)11)10(2)19(26)27)20(28)30-21-18(25)17(24)16(23)15(8-22)29-21/h6,10,13-18,21-25H,3-5,7-8H2,1-2H3,(H,26,27)/t10?,13?,14?,15-,16-,17+,18-,21+/m1/s1 2-[8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl]propanoic acid 426.19 5320009 BXGC0048005 3,3'-methylenebis(4,6-dihydroxycoumarin) C19H12O8 ICPVYNIQTIUBID-UHFFFAOYSA-N Oc1c(Cc2c(=O)oc3c(c2O)cc(cc3)O)c(=O)oc2c1cc(O)cc2 InChI=1S/C19H12O8/c20-8-1-3-14-10(5-8)16(22)12(18(24)26-14)7-13-17(23)11-6-9(21)2-4-15(11)27-19(13)25/h1-6,20-23H,7H2 368.05 129881889 BXGC0048006 jasminoside I C22H36O12 DLZFGILSEBIZHZ-LWZURRPWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=C(C)C(=O)CCC3(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H36O12/c1-9-10(22(2,3)5-4-11(9)24)7-31-20-19(30)17(28)15(26)13(34-20)8-32-21-18(29)16(27)14(25)12(6-23)33-21/h12-21,23,25-30H,4-8H2,1-3H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1 2,4,4-trimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 492.22 102596097 BXGC0048007 Ethylidene-6,6'-Biplumbagin C24H18O6 QIJWTOJFMIXPTB-UHFFFAOYSA-N CC(c1ccc2c(c1O)C(=O)C=C(C2=O)C)c1ccc2c(c1O)C(=O)C=C(C2=O)C InChI=1S/C24H18O6/c1-10-8-17(25)19-15(21(10)27)6-4-13(23(19)29)12(3)14-5-7-16-20(24(14)30)18(26)9-11(2)22(16)28/h4-9,12,29-30H,1-3H3 5-hydroxy-6-[1-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-2-methylnaphthalene-1,4-dione 402.11 14163338 CHEMBL2023570 BXGC0048008 Glucorhein C21H18O11 WYKUTTFFZMQCGO-UGQBXGLFSA-N OC[C@H]1OC(Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12-,16-,18+,19-,21?/m1/s1 4-hydroxy-9,10-dioxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid 446.08 10343508 BXGC0048009 n.a C40H50O4 PWXCMITWDWQXOP-RBDWEFBRSA-N CC(C(=O)CCc1c(C)ccc2c1cc1[C@H]3c4cc(C(C)C)c(cc4[C@@]4([C@@H]([C@H]3Oc1c2C(C)C)C(C)(C)C(=O)CC4)C)O)C InChI=1S/C40H50O4/c1-20(2)26-17-28-30(19-32(26)42)40(10)16-15-33(43)39(8,9)38(40)37-35(28)29-18-27-24(13-14-31(41)21(3)4)23(7)11-12-25(27)34(22(5)6)36(29)44-37/h11-12,17-22,35,37-38,42H,13-16H2,1-10H3/t35-,37+,38+,40-/m1/s1 594.37 BXGC0048010 1,3-propanedithiol C3H8S2 ZJLMKPKYJBQJNH-UHFFFAOYSA-N SCCCS InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 propane-1,3-dithiol 108.01 8013 PDT BXGC0048011 glycyrrhizol A C26H28O5 CBPFOSMNDISZLV-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc2c1c1oc3c(c1CO2)cc(c(c3)O)CC=C(C)C InChI=1S/C26H28O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,27-28H,8-9,13H2,1-5H3 1-methoxy-2,8-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 420.19 11546269 CHEMBL522282 BXGC0048012 achyranthoside D C53H82O25 VYVPIFXAYNIMKK-LECUCVMNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(C(C(=O)O)O)OCC(=O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H82O25/c1-48(2)14-16-53(47(70)78-45-35(63)33(61)31(59)25(20-55)73-45)17-15-51(6)22(23(53)18-48)8-9-27-50(5)12-11-28(49(3,4)26(50)10-13-52(27,51)7)74-46-40(77-44-34(62)32(60)30(58)24(19-54)72-44)38(36(64)39(76-46)42(68)69)75-43(37(65)41(66)67)7 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxy 1118.51 10463938 BXGC0048013 Suberectin C16H14O6 LHUSIUJRMSQNJO-UHFFFAOYSA-N COc1cc2C(=O)CC(Oc2cc1O)c1ccc(c(c1)O)O InChI=1S/C16H14O6/c1-21-16-5-9-11(18)6-14(22-15(9)7-13(16)20)8-2-3-10(17)12(19)4-8/h2-5,7,14,17,19-20H,6H2,1H3 2-(3,4-dihydroxyphenyl)-7-hydroxy-6-methoxy-2,3-dihydrochromen-4-one 302.08 5321538 BXGC0048014 12-Methoxycarnosic Acid C21H30O4 QQNSARJGBPMQDI-YCRPNKLZSA-N COc1c(O)c2c(cc1C(C)C)CC[C@@H]1[C@@]2(CCCC1(C)C)C(=O)O InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1 (4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid 346.21 9974918 CHEMBL1096627 BXGC0048015 lantanilic acid C35H52O6 HGMVESCHSMFWDD-ZUQXEZLCSA-N CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](C1(C)C)(OC3)O)C)C(=O)O)C InChI=1S/C35H52O6/c1-21(2)17-27(36)41-26-19-29(3,4)18-23-22-9-10-25-32(8,31(22,7)13-15-34(23,26)28(37)38)12-11-24-30(5,6)35(39)16-14-33(24,25)20-40-35/h9,17,23-26,39H,10-16,18-20H2,1-8H3,(H,37,38)/t23-,24-,25-,26+,31+,32+,33+,34-,35-/m0/s1 568.38 101316804 BXGC0048016 2-(3,4-Dihydroxyphenyl)-3-[[2-O-[2-O-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]-alpha-L-arabinopyranosyl]-beta-D-galactopyranosyl]oxy]-5-hydroxy-7-(beta-D-glucopyranosyloxy)-4H-1-benzopyran-4-one C41H44O24 OFQWLDJQLTUOPM-FLQGFQTKSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C41H44O24/c42-11-24-29(52)32(55)34(57)39(61-24)59-16-9-21(48)27-23(10-16)60-35(15-3-5-18(45)20(47)8-15)36(31(27)54)64-41-38(33(56)30(53)25(12-43)62-41)65-40-37(28(51)22(49)13-58-40)63-26(50)6-2-14-1-4-17(44)19(46)7-14/h1-10,22,24-25,28-30,32-34,3 [(2S,3R,4S,5S)-2-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphen 920.22 21579172 BXGC0048017 11-hydroxyvittatine C16H17NO4 KWAOMPWGIIXDPH-NWLYGAKOSA-N O[C@@H]1C=C[C@]23[C@H](C1)N(C[C@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14+,15-,16+/m1/s1 287.12 70682698 CHEMBL2087241 BXGC0048018 n.a C32H54O2 DQQXWQUXLBVNAP-XCMQWDMLSA-N CCOC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)(C)C InChI=1S/C32H54O2/c1-9-34-27(3,4)16-10-11-22(2)23-14-17-30(8)25-13-12-24-28(5,6)26(33)15-18-31(24)21-32(25,31)20-19-29(23,30)7/h10,16,22-26,33H,9,11-15,17-21H2,1-8H3/b16-10+/t22-,23-,24+,25+,26+,29-,30+,31-,32+/m1/s1 470.41 BXGC0048019 2-Methyl-6-methylene-1,7-octadien-3-one C10H14O YZWOKWMEQQCMRN-UHFFFAOYSA-N C=CC(=C)CCC(=O)C(=C)C InChI=1S/C10H14O/c1-5-9(4)6-7-10(11)8(2)3/h5H,1-2,4,6-7H2,3H3 2-methyl-6-methylideneocta-1,7-dien-3-one 150.1 93231 BXGC0048020 n.a C27H40O2 FSTDPDXSZVDLBN-AEYJSPJCSA-N CC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@H]2C[C@@H]([C@]2([C@H]1CC=C1[C@@H]2C=CC1=O)C)O)C)C InChI=1S/C27H40O2/c1-6-24(2)13-7-14-25(3)20(24)12-15-26(4)21-11-8-17-18(9-10-19(17)28)27(21,5)23(29)16-22(25)26/h8-10,18,20-23,29H,6-7,11-16H2,1-5H3/t18-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 396.3 BXGC0048021 Lastourvilline C19H21NO4 SBGGUHPMRYOCBS-ZDUSSCGKSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(O)c(O)cc3CCN1C InChI=1S/C19H21NO4/c1-20-5-4-10-7-14(21)19(22)18-12-9-16(24-3)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 (6aS)-9,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,2-diol 327.15 155514 BXGC0048022 (-)-5'-Methoxyisolariciresinol C21H26O7 JUJIQKRWLCSYQD-KLSXAPCHSA-N OCC1Cc2cc(OC)c(cc2C([C@@H]1CO)c1cc(OC)c(c(c1)OC)O)O InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13?,15-,20?/m1/s1 (7S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol 390.17 5319458 BXGC0048023 n.a C25H32N2O6 HYEXIINDBCFMOM-KJHPTJMASA-N COC(=O)[C@@]12O[C@H]3[C@]([C@H]1OC(=O)C)(CC)[C@H]1[C@@]4([C@H]2N(C)c2c4ccc(c2)OC)CCN1CC3 InChI=1S/C25H32N2O6/c1-6-23-18-9-11-27-12-10-24(19(23)27)16-8-7-15(30-4)13-17(16)26(3)20(24)25(33-18,22(29)31-5)21(23)32-14(2)28/h7-8,13,18-21H,6,9-12H2,1-5H3/t18-,19+,20-,21-,23-,24-,25+/m1/s1 456.23 21586687 BXGC0048024 Benzenepropanal, 3,4-dimethoxy- C11H14O3 PAYWTSIBCDFXGE-UHFFFAOYSA-N O=CCCc1ccc(c(c1)OC)OC InChI=1S/C11H14O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-8H,3-4H2,1-2H3 3-(3,4-dimethoxyphenyl)propanal 194.09 10921406 BXGC0048025 Sanggenol A C25H28O6 QNPMSYLDWCXEOI-CEMXSPGASA-N C/C(=C\Cc1c(O)ccc(c1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-17-19(27)10-9-18(25(17)30)22-13-21(29)24-20(28)11-16(26)12-23(24)31-22/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1 (2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 424.19 15233693 CHEMBL4168945 BXGC0048026 Chlorhydrin C3H4ClO2 LDPCRKJKTLQEFI-UHFFFAOYSA-N [O]CC(=O)CCl InChI=1S/C3H4ClO2/c4-1-3(6)2-5/h1-2H2 1-chloro-3-$l^{1}-oxidanylpropan-2-one 108 53630748 BXGC0048027 neritaloside C32H48O10 UZQOZJNEDXAJEZ-VZJXLKLWSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+,31-,32 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 592.32 44566654 CHEMBL510771 BXGC0048028 testosterone C19H28O2 MUMGGOZAMZWBJJ-PPORCNLBSA-N O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@@H]2O)C)C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14?,15?,16?,17-,18-,19-/m0/s1 (10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 288.21 5701998 CHEMBL67934 BXGC0048029 n.a C21H30O9 KNNCRAFUQKPIRD-QSRMXYNLSA-N O=C[C@@H]1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h7,10-18,20,23-26H,1,3-6,8H2,2H3/t10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1 426.19 BXGC0048030 lanatoside A C49H76O19 YFGQJKBUXPKSAW-OQHPCPMASA-N OC[C@H]1O[C@@H](O[C@@H]2C(C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27- [(3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy- 968.5 73383 BXGC0048031 Prototribestin C45H74O20S.Na LVMODUISYXGXFR-OFIJDRGQSA-M OC[C@H]1O[C@@H]([C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O.[Na+] InChI=1S/C45H74O20S.Na/c1-19(18-59-41-35(52)34(51)32(49)28(16-46)62-41)8-13-45(55)20(2)30-27(64-45)15-26-24-7-6-23-14-22(9-11-43(23,4)25(24)10-12-44(26,30)5)38-40(63-42-36(53)33(50)31(48)21(3)60-42)37(54)39(29(17-47)61-38)65-66(56,57)58;/h6,19-22,24-42,46 965.44 101836404 BXGC0048032 7-Hydroxycadalin C15H18O RIWNMJBJRPCUBX-UHFFFAOYSA-N Cc1cc2c(ccc(c2cc1O)C)C(C)C InChI=1S/C15H18O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5-9,16H,1-4H3 3,8-dimethyl-5-propan-2-ylnaphthalen-2-ol 214.14 608115 CHEMBL451475 BXGC0048033 Isolaureldehyde C15H18O KIWINOWJHFHSJH-HNNXBMFYSA-N O=Cc1ccc(cc1)[C@@]1(C)CCC(=C1C)C InChI=1S/C15H18O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4-7,10H,8-9H2,1-3H3/t15-/m0/s1 214.14 70686591 CHEMBL2064474 BXGC0048034 n.a C41H30O27 RQMVACIXWSCSOV-KUZSCSPXSA-N O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)[C@@]3(C([C@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)(O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)41(61,68-31)40(25,59)60/h1-8,22,25,30,32 954.1 BXGC0048035 (1S,4abeta,10aalpha)-1beta-Isopropenyl-3abeta,8aalpha-dimethyl-5-methylenetetradecahydrobenzo[f]azulene-8alpha-ol C20H32O WBWAXKFVGXKKMW-FGSPNWDHSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@]1([C@H](C2)C(=C)CC[C@@H]1O)C)C InChI=1S/C20H32O/c1-13(2)15-8-10-19(4)12-17-14(3)6-7-18(21)20(17,5)11-9-16(15)19/h15-18,21H,1,3,6-12H2,2,4-5H3/t15-,16+,17-,18+,19-,20+/m1/s1 (3S,3aS,5aS,6S,9aR,10aR)-5a,10a-dimethyl-9-methylidene-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydro-1H-benzo[f]azulen-6-ol 288.25 24862181 BXGC0048036 Juglanin A C21H24O5 WQHLZXQHMPOZGL-UHFFFAOYSA-N COc1ccc2cc1Oc1ccc(c(c1OC)O)CCCCC(=O)CC2 InChI=1S/C21H24O5/c1-24-17-11-8-14-7-10-16(22)6-4-3-5-15-9-12-18(26-19(17)13-14)21(25-2)20(15)23/h8-9,11-13,23H,3-7,10H2,1-2H3 356.16 70697839 BXGC0048037 Wightiolide C20H30O4 TXEQHZMCSSAPNG-AOIWGVFYSA-N OCC1(CO)CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C InChI=1S/C20H30O4/c1-14-4-7-17-19(2,9-3-10-20(17,12-21)13-22)16(14)6-5-15-8-11-24-18(15)23/h8,16-17,21-22H,1,3-7,9-13H2,2H3/t16-,17+,19+/m1/s1 4-[2-[(1R,4aS,8aS)-5,5-bis(hydroxymethyl)-8a-methyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 334.21 101995809 BXGC0048038 n.a C51H82O20 OZIHYFWYFUSXIS-YORMGNCDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([ InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h 1014.54 BXGC0048039 3Beta-Acetoxy-6Beta-Hydroxyurs-12-En-27-Oic Acid C32H50O5 SRJORNAVYODBHA-TUNXMCLASA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C(=O)O)C)C InChI=1S/C32H50O5/c1-18-11-13-29(6)15-16-32(27(35)36)21(25(29)19(18)2)9-10-23-30(7)14-12-24(37-20(3)33)28(4,5)26(30)22(34)17-31(23,32)8/h9,18-19,22-26,34H,10-17H2,1-8H3,(H,35,36)/t18-,19+,22-,23-,24+,25+,26+,29-,30-,31-,32-/m1/s1 (1S,2R,4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-10-acetyloxy-8-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid 514.37 42637416 CHEMBL559981 BXGC0048040 (Z)-Bisabol-11-ol C15H26O AXLLSNSRONSXGV-MLPAPPSSSA-N CC1=CCC(CC1)/C(=C\CCC(O)(C)C)/C InChI=1S/C15H26O/c1-12-7-9-14(10-8-12)13(2)6-5-11-15(3,4)16/h6-7,14,16H,5,8-11H2,1-4H3/b13-6- (Z)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol 222.2 91750291 BXGC0048041 .beta.-Acoradienol C15H24O KBMDEJULGPFFGC-UHFFFAOYSA-N OCC1=CCC2(CC1)C(C)CCC2C(=C)C InChI=1S/C15H24O/c1-11(2)14-5-4-12(3)15(14)8-6-13(10-16)7-9-15/h6,12,14,16H,1,4-5,7-10H2,2-3H3 (1-methyl-4-prop-1-en-2-ylspiro[4.5]dec-8-en-8-yl)methanol 220.18 91714964 BXGC0048042 Vitexin-4-o-glucoside C27H30O16 FHPGRJSWCJSVEN-OWNIHXIWSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-15-18(34)20(36)22(38)26(40-15)43-25-21(37)19(35)16(8-29)41-27(25)42-23-13(33)5-11(31)17-12(32)6-14(39-24(17)23)9-1-3-10(30)4-2-9/h1-6,15-16,18-22,25-31,33-38H,7-8H2/t15-,16-,18-,19-,20+,21+,22-,25-,26+,27+/m1/s1 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 610.15 57387656 BXGC0048043 6,10-Dimethyl-3-Methylidene-3A,4,5,8,9,11A-Hexahydrocyclodeca[B]Furan-2-One C15H20O2 HRYLQFBHBWLLLL-UHFFFAOYSA-N CC1=CC2OC(=O)C(=C)C2CCC(=CCC1)C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3 6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 232.15 556919 CHEMBL3193163 BXGC0048044 n.a C57H96O31 VVVNNOGIULCUGV-SDRGUWCSSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@]3(O)CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@](O3)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@ InChI=1S/C57H96O31/c1-20(19-78-49-42(72)38(68)34(64)28(14-58)80-49)5-10-57(77)21(2)33-26(88-57)11-24-22-6-9-56(76)13-27(25(63)12-55(56,4)23(22)7-8-54(24,33)3)79-50-45(75)41(71)46(32(18-62)84-50)85-53-48(87-52-44(74)40(70)36(66)30(16-60)82-52)47(37(67)31(1 1276.59 59052451 BXGC0048045 n.a C42H72O14 UZIOUZHBUYLDHW-ZCHNTGFUSA-N OC[C@H]1O[C@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+, 800.49 BXGC0048046 n.a C14H14O7 OPURFTKJCNDEDB-UOLJMSNASA-N O=C(O[C@@H]1COC(=O)[C@]1(C)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C14H14O7/c1-14(19)11(7-20-13(14)18)21-12(17)5-3-8-2-4-9(15)10(16)6-8/h2-6,11,15-16,19H,7H2,1H3/b5-3+/t11-,14-/m1/s1 294.07 BXGC0048047 1-Ethyl-2,4,5-trimethylbenzene C11H16 IYFUQKGDILUVJG-UHFFFAOYSA-N CCc1cc(C)c(cc1C)C InChI=1S/C11H16/c1-5-11-7-9(3)8(2)6-10(11)4/h6-7H,5H2,1-4H3 1-ethyl-2,4,5-trimethylbenzene 148.13 28812 BXGC0048048 4a,8b,10b,11a-Tetramethylbicyclo[6.3.0]undec-1-en-5-one C15H24O ORFFLMGQFXFMSQ-MLPAPPSSSA-N CC1CC=C2C(C)C(CC2(CCC1=O)C)C InChI=1S/C15H24O/c1-10-5-6-13-12(3)11(2)9-15(13,4)8-7-14(10)16/h6,10-12H,5,7-9H2,1-4H3/b13-6- (9Z)-1,2,3a,7-tetramethyl-2,3,4,5,7,8-hexahydro-1H-cyclopenta[8]annulen-6-one 220.18 5374611 BXGC0048049 Viniferal C35H26O8 DHTHKPNODOWMKF-VPIGGYNKSA-N O=Cc1ccc2c(c1)[C@@H](c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)[C@@H](O2)c1ccc(cc1)O InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H/t31-,32-,34+,35-/m0/s1 (2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde 574.16 57518718 BXGC0048050 n.a C23H34O4 PIAIPQKSLMXABP-PRMJRJGLSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@H]1O[C@@H]3C[C@@H]2[C@@]21O[C@H]2C)C)C InChI=1S/C23H34O4/c1-12-22(26-12)17-11-18-23(27-19(22)25-18)16-5-4-13-10-14(24)6-8-20(13,2)15(16)7-9-21(17,23)3/h12-19,24H,4-11H2,1-3H3/t12-,13+,14-,15-,16+,17-,18+,19+,20-,21+,22-,23+/m0/s1 374.25 72701755 CHEMBL2429881 BXGC0048051 n.a C14H24O BOBTWVZHSPRDFC-OUCADQQQSA-N CC1=C[C@@H]2[C@H](CC1)[C@](C)(O)CCC2(C)C InChI=1S/C14H24O/c1-10-5-6-11-12(9-10)13(2,3)7-8-14(11,4)15/h9,11-12,15H,5-8H2,1-4H3/t11-,12+,14+/m0/s1 208.18 BXGC0048052 n.a C18H18O5 KGZXHPWOBPVKDK-BZSNNMDCSA-N COc1ccc2c(c1)O[C@@H]([C@@H]1[C@H]2Oc2c1ccc(c2)OC)OC InChI=1S/C18H18O5/c1-19-10-4-6-12-14(8-10)22-17-13-7-5-11(20-2)9-15(13)23-18(21-3)16(12)17/h4-9,16-18H,1-3H3/t16-,17-,18-/m0/s1 314.12 BXGC0048053 Codelphine C25H39NO6 ZEBMMHUDQRRILP-YNLINXDKSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25-/m1/s1 449.28 92854546 BXGC0048054 Granilin C15H20O4 ZEIYNPAINVEWGP-NQHOMTGGSA-N O[C@H]1C[C@@H](O)[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1 (3aR,4aS,6S,8R,8aR,9aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 264.14 442254 BXGC0048055 lonijaposide C C24H29NO12 DXFHNEGQVDLRDO-KBCYOOEFSA-N OCC[n+]1cc(/C=C/[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)[O-])O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1)C(=O)O InChI=1S/C24H29NO12/c1-2-14-15(4-3-12-7-13(21(31)32)9-25(8-12)5-6-26)16(22(33)34)11-35-23(14)37-24-20(30)19(29)18(28)17(10-27)36-24/h2-4,7-9,11,14-15,17-20,23-24,26-30H,1,5-6,10H2,(H-,31,32,33,34)/b4-3+/t14-,15+,17-,18-,19+,20-,23+,24+/m1/s1 5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)pyridin-1-ium-3-carboxylate 523.17 24879106 CHEMBL515693 BXGC0048056 Glycyrrhizic Acid C42H62O16 LPLVUJXQOOQHMX-NAHKFLTQSA-N O[C@@H]1[C@@H](OC2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxyl 822.4 45356931 BXGC0048057 n.a C15H24O XWFINABYEHNSEP-XOUDDJHBSA-N C/C/1=C/CC(C)(C)/C=C/C[C@@H](C(=O)CC1)C InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,13H,6-8,11H2,1-4H3/b10-5+,12-9-/t13-/m0/s1 220.18 BXGC0048058 Polyphyllin VI C39H62O13 WHWWQGPCTUQCMN-XZJIXIIZSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22?,23-,24+,25+, 738.42 101377613 BXGC0048059 n.a C24H24O4 CLZBUZYFEDJSCK-ZFWWWQNUSA-N C[C@@H]1Oc2c(C(=O)[C@H]1C)c(O)c(c1c2C=CC(O1)(C)C)C(=C)c1ccccc1 InChI=1S/C24H24O4/c1-13-15(3)27-22-17-11-12-24(4,5)28-23(17)18(21(26)19(22)20(13)25)14(2)16-9-7-6-8-10-16/h6-13,15,26H,2H2,1,3-5H3/t13-,15-/m0/s1 376.17 BXGC0048060 7-epi-Loliolide C11H16O3 XEVQXKKKAVVSMW-RDDDGLTNSA-N O[C@H]1C[C@@]2(C)OC(=O)C=C2C(C1)(C)C InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11-/m1/s1 (6R,7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one 196.11 44511808 CHEMBL2392402 BXGC0048061 anisodine C17H21NO5 JEJREKXHLFEVHN-QDXGGTILSA-N OC[C@@](c1ccccc1)(C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C)O InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12-,13+,14-,15+,17-/m1/s1 319.14 11616712 BXGC0048062 n.a C11H10N4O3 MOYLWFAZPQYOGQ-UHFFFAOYSA-N OC1=NC(=C2CCNC(=O)c3c2cc[nH]3)C(=N1)O InChI=1S/C11H10N4O3/c16-9-7-5(1-3-12-7)6(2-4-13-9)8-10(17)15-11(18)14-8/h1,3,12H,2,4H2,(H,13,16)(H2,14,15,17,18) 246.08 BXGC0048063 Ethyl 2-methylbutyrate C7H14O2 HCRBXQFHJMCTLF-LURJTMIESA-N CCOC(=O)[C@H](CC)C InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3/t6-/m0/s1 ethyl (2S)-2-methylbutanoate 130.1 6429107 BXGC0048064 N-feruloyl-N-methyltyramine C19H21NO4 PLPYUGCDZJGGIM-UXBLZVDNSA-N COc1cc(/C=C/C(=O)N(CCc2ccc(cc2)O)C)ccc1O InChI=1S/C19H21NO4/c1-20(12-11-14-3-7-16(21)8-4-14)19(23)10-6-15-5-9-17(22)18(13-15)24-2/h3-10,13,21-22H,11-12H2,1-2H3/b10-6+ 327.15 129661756 BXGC0048065 n.a C13H8N2O4 AZEWZCMCVNANLS-UHFFFAOYSA-N OC(=O)c1c(O)c(O)cc2c1nc1ccccc1n2 InChI=1S/C13H8N2O4/c16-9-5-8-11(10(12(9)17)13(18)19)15-7-4-2-1-3-6(7)14-8/h1-5,16-17H,(H,18,19) 256.05 135697364 BXGC0048066 4-Methylhexyl 3-methylbutanoate C12H24O2 KQLITBHOONUXEL-UHFFFAOYSA-N CCC(CCCOC(=O)CC(C)C)C InChI=1S/C12H24O2/c1-5-11(4)7-6-8-14-12(13)9-10(2)3/h10-11H,5-9H2,1-4H3 4-methylhexyl 3-methylbutanoate 200.18 91695409 BXGC0048067 rhyncophylline C22H28N2O4 DAXYUDFNWXHGBE-GXONQVTISA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CCC12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22?/m0/s1 methyl (E)-2-[(6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 384.2 102004527 BXGC0048068 Broussonol D C25H26O7 XFBBCGNJNJKLKS-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O)C InChI=1S/C25H26O7/c1-12(2)5-7-14-9-15(10-19(28)21(14)29)24-23(31)22(30)20-18(27)11-17(26)16(25(20)32-24)8-6-13(3)4/h5-6,9-11,26-29,31H,7-8H2,1-4H3 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)chromen-4-one 438.17 10365850 CHEMBL458762 BXGC0048069 [(1R)-7beta-Ethenyl-1,2,3,4,4a,6,7,8,8aalpha,9,10,10aalpha-dodecahydro-1,4aalpha,7-trimethylphenanthrene]-1alpha-methanol C20H32O YSFNIVKHYKBKHI-XZEJUNMKSA-N C=C[C@]1(C)CC=C2[C@@H](C1)CC[C@@H]1[C@@]2(C)CCC[C@@]1(C)CO InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,9,15,17,21H,1,6-8,10-14H2,2-4H3/t15-,17+,18-,19+,20+/m1/s1 [(1R,4aR,7R,8aR,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol 288.25 102061523 BXGC0048070 Phyllostachysin F C20H30O4 JHBXJYSJVIFEFY-FPARTEGVSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CCCC1(C)C)O InChI=1S/C20H30O4/c1-10-11-8-12(21)15-19(4)7-5-6-18(2,3)13(19)9-14(22)20(15,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15-,17+,19+,20+/m0/s1 334.21 16081680 CHEMBL1163642 BXGC0048071 3-methylhexane C7H16 VLJXXKKOSFGPHI-UHFFFAOYSA-N CCCC(CC)C InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3 3-methylhexane 100.13 11507 CHEMBL31377 BXGC0048072 stigmast-4-ene-3,6-dione C29H46O2 UVFOCYGYACXLAY-ZDQUCUCBSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione 426.35 5490007 BXGC0048073 garcinielliptone FA C29H42O2 MTCPKFHUPWTJSP-HWUUJZMBSA-N CC(=CC[C@](C(=O)c1cccc(c1)O)([C@@H]([C@H](CC=C(C)C)CCC(=C)C)C(=C)C)C)C InChI=1S/C29H42O2/c1-20(2)13-15-24(16-14-21(3)4)27(23(7)8)29(9,18-17-22(5)6)28(31)25-11-10-12-26(30)19-25/h10-12,14,17,19,24,27,30H,1,7,13,15-16,18H2,2-6,8-9H3/t24-,27+,29-/m0/s1 (2S,3S,4S)-1-(3-hydroxyphenyl)-2,7-dimethyl-2-(3-methylbut-2-enyl)-4-(3-methylbut-3-enyl)-3-prop-1-en-2-yloct-6-en-1-one 422.32 11223975 CHEMBL469842 BXGC0048074 Epimeredinoside A C31H40O15 QENWCQKJIZGISX-ZXLVUZSHSA-N COc1cc(CCO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)ccc1O InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-4-7-18(32)20(12-16)40-2)45-30(28(29)39)42-11-10-17-5-8-19(33)21(13-17)41-3/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/ [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 652.24 11399576 BXGC0048075 (4aS)-5beta-Vinyl-6alpha-(6-O-acetyl-beta-D-glucopyranosyloxy)-4,4aalpha,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one C18H24O10 RSMQMCVBDYCRDI-VTAQJYJSSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H24O10/c1-3-9-10-4-5-24-16(23)11(10)6-26-17(9)28-18-15(22)14(21)13(20)12(27-18)7-25-8(2)19/h3,6,9-10,12-15,17-18,20-22H,1,4-5,7H2,2H3/t9-,10+,12-,13-,14+,15-,17+,18+/m1/s1 [(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 400.14 102580780 BXGC0048076 [(4aS)-3,4abeta,5beta-Trimethyl-9abeta-hydroxy-4a,7,8,8abeta,9,9a-hexahydronaphtho[2,3-b]furan]-2,6(4H,5H)-dione C15H20O4 AQAVKEZEFHFROC-RZCHIYRCSA-N O=C1O[C@@]2(C(=C1C)C[C@]1([C@@H](C2)CCC(=O)[C@@H]1C)C)O InChI=1S/C15H20O4/c1-8-11-7-14(3)9(2)12(16)5-4-10(14)6-15(11,18)19-13(8)17/h9-10,18H,4-7H2,1-3H3/t9-,10+,14+,15-/m0/s1 (4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,7,8,8a,9-hexahydrobenzo[f][1]benzofuran-2,6-dione 264.14 10683027 BXGC0048077 Eurylactone B C19H22O9 OCLQJJUYAPIFQU-QZSRCEQQSA-N O=C1C=C([C@@H](O1)[C@@]1(C)C[C@@H]2[C@@]34[C@@H]1[C@@](O)(OC3)[C@H](O)C(=C)[C@]4(O)[C@H](C(=O)O2)O)C InChI=1S/C19H22O9/c1-7-4-10(20)28-13(7)16(3)5-9-17-6-26-19(25,15(16)17)11(21)8(2)18(17,24)12(22)14(23)27-9/h4,9,11-13,15,21-22,24-25H,2,5-6H2,1,3H3/t9-,11-,12+,13-,15-,16-,17-,18+,19+/m1/s1 394.13 102160571 BXGC0048078 15beta-O-Acetyl-14-hydroxyklaineanone C22H30O9 MMABMYICVVYLAS-QKWWDVABSA-N CC(=O)O[C@H]1C(=O)O[C@H]2[C@]3([C@]1(O)[C@@H](C)[C@@H](O)[C@@H]([C@@H]3[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)C InChI=1S/C22H30O9/c1-8-6-12(24)17(27)20(4)11(8)7-13-21(5)16(20)15(26)14(25)9(2)22(21,29)18(19(28)31-13)30-10(3)23/h6,9,11,13-18,25-27,29H,7H2,1-5H3/t9-,11-,13+,14+,15-,16+,17+,18-,20-,21+,22-/m0/s1 438.19 100931036 BXGC0048079 Santalene (major) C15H24 PGBNIHXXFQBCPU-RRFJBIMHSA-N CC(=CCC[C@@]1(C)[C@@H]2CC[C@H](C1=C)C2)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m0/s1 (1S,3S,4R)-3-methyl-2-methylidene-3-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane 204.19 6430549 BXGC0048080 Yopaaoside C C17H26O12 JDBBFQGXBSMMHP-WQKXBZLFSA-N OC[C@H]1[C@@H](O)[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C17H26O12/c1-26-15(25)6-4-27-16(9-5(2-18)10(20)12(22)8(6)9)29-17-14(24)13(23)11(21)7(3-19)28-17/h4-5,7-14,16-24H,2-3H2,1H3/t5-,7-,8-,9-,10-,11-,12-,13+,14-,16+,17+/m1/s1 methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 422.14 6324826 BXGC0048081 2',5,6',7-Tetrahydroxyflavanone C15H12O6 TWELZOKMSAJRKP-UHFFFAOYSA-N Oc1cc2OC(CC(=O)c2c(c1)O)c1c(O)cccc1O InChI=1S/C15H12O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-5,13,16-19H,6H2 2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one 288.06 42607849 BXGC0048082 7-Xylosyl-10-deacetylbaccatin C34H44O14 PAYIYFPUFSJTDA-HEJNHQNCSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H44O14/c1-15-18(36)12-34(43)28(47-29(42)17-9-7-6-8-10-17)26-32(5,27(41)24(39)22(15)31(34,3)4)20(11-21-33(26,14-45-21)48-16(2)35)46-30-25(40)23(38)19(37)13-44-30/h6-10,18-21,23-26,28,30,36-40,43H,11-14H2,1-5H3/t18-,19+,20-,21+,23-,24+,25+,26-,2 676.27 5315356 BXGC0048083 Scutellaric acid C30H48O4 PGOYMURMZNDHNS-JZLUYQONSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23+,26-,27+,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9S,10R,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 12302571 50253118 CHEMBL492472 BXGC0048084 n.a C49H76O15 JVGWUGTWQIAGHJ-YMXFOPIBSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@@H]4[C@@]3(O)[C@@H](C=C([C@@H]4OC)C)C(=O)O[C@@H]3C[C@H](C/C=C/2\C)O[C@@]2(C3)C[C@H](O)[C@@H]([C@@H](O2)[C@H](CC)C)C)O[C@@H]([C@@H]1O[C@@H]1C[C@H](OC)[C@H]([C@H](O1)C)O)C InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50- 904.52 BXGC0048085 Elaeodendroside W C35H52O16 XPFIWTDYADXSKF-PCUDRXQQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,2 (3S,5S,8R,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H 728.33 42636955 CHEMBL509894 BXGC0048086 Phenylbutanone-glucoside C16H22O7 IDONYWHRKBUDOR-LJIZCISZSA-N OC[C@H]1O[C@H](Oc2ccc(cc2)CCC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3/t12-,13-,14+,15-,16+/m1/s1 4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one 326.14 10172008 BXGC0048087 (E)-Resveratroloside C20H22O9 OLCVEOSSVCAFGR-CUYWLFDKSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 406.13 6481477 CHEMBL480100 BXGC0048088 n.a C34H42O7 NKFPVGKJXAYTDH-MSMNVIAJSA-N CC(=O)O[C@]12C[C@@H]([C@@H]([C@@H]1/C=C(/CCC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)\COC(=O)C)OC(=O)/C=C/c1ccccc1)C InChI=1S/C34H42O7/c1-21-17-28-27(33(28,5)6)14-10-13-26(20-39-23(3)35)18-29-31(22(2)19-34(29,32(21)38)41-24(4)36)40-30(37)16-15-25-11-8-7-9-12-25/h7-9,11-12,15-18,22,27-29,31H,10,13-14,19-20H2,1-6H3/b16-15+,21-17+,26-18-/t22-,27-,28+,29-,31-,34+/m0/s1 562.29 BXGC0048089 n.a C26H46O3 GITXXYYJVGRWNH-LADGPHEKSA-N CCCCCCCCCCCCCCCCC[C@H]1C[C@@H](O)C2=C(O1)CCCC2=O InChI=1S/C26H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-21-24(28)26-23(27)19-17-20-25(26)29-22/h22,24,28H,2-21H2,1H3/t22-,24+/m0/s1 406.34 BXGC0048090 n.a C35H64O8 LDEDPGQFKSIXFH-ABGSUWOOSA-N CCCCCCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCC[C@H](CC1=C[C@](OC1=O)(C)O)O)O)O)O InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-30(37)31(38)22-23-32(39)33-24-21-29(42-33)19-16-14-15-18-28(36)25-27-26-35(2,41)43-34(27)40/h26,28-33,36-39,41H,3-25H2,1-2H3/t28-,29-,30+,31+,32+,33+,35-/m1/s1 612.46 BXGC0048091 ethyl pyruvate C5H8O3 XXRCUYVCPSWGCC-UHFFFAOYSA-N CCOC(=O)C(=O)C InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3 ethyl 2-oxopropanoate 116.05 12041 DB05869 9X7 CHEMBL173373 BXGC0048092 Phenol, isobutylenated C10H12O OVBJIGPDFPHEJT-UHFFFAOYSA-N CC(=C)Cc1ccc(cc1)O InChI=1S/C10H12O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,11H,1,7H2,2H3 4-(2-methylprop-2-enyl)phenol 148.09 110629 BXGC0048093 Matricaria ester C11H12O3 KQTZHPPDJBRICX-CLFYSBASSA-N CCC(C#CC#C/C=C\C(=O)OC)O InChI=1S/C11H12O3/c1-3-10(12)8-6-4-5-7-9-11(13)14-2/h7,9-10,12H,3H2,1-2H3/b9-7- methyl (Z)-8-hydroxydec-2-en-4,6-diynoate 192.08 6475135 BXGC0048094 Callyspongin B C23H24O8S2 GQUYGXMGQSYNKX-BZEHIAJVSA-N C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C[C@@H](OS(=O)(=O)O)COS(=O)(=O)O InChI=1S/C23H24O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(31-33(27,28)29)22-30-32(24,25)26/h1,3-4,9-10,23H,5-8,15-17,22H2,(H,24,25,26)(H,27,28,29)/b4-3-,10-9-/t23-/m1/s1 [(2R,14Z,20Z)-1-sulfooxytricosa-14,20-dien-3,5,10,12,22-pentayn-2-yl] hydrogen sulfate 492.09 5470011 CHEMBL1208269 BXGC0048095 4-anisic acid C8H8O3 ZEYHEAKUIGZSGI-UHFFFAOYSA-M COc1ccc(cc1)C(=O)[O-] InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 4-methoxybenzoate 151.04 3783514 23435 BXGC0048096 Bupleurotoxin C17H22O2 UPXPHJXYZGEBCW-PFTJZPSUSA-N CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\CO)O InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11-/t17-/m0/s1 (2Z,8E,10E,14S)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol 258.16 44613554 CHEMBL1092811 BXGC0048097 Justin C C26H34O9 JSFBCUIUOOCNBJ-SFTDATJTSA-N COc1cc(ccc1OC)C[C@H]([C@@H](Cc1cc(OC)c(c(c1)OC)O)COC(=O)C)COC(=O)C InChI=1S/C26H34O9/c1-16(27)34-14-20(9-18-7-8-22(30-3)23(11-18)31-4)21(15-35-17(2)28)10-19-12-24(32-5)26(29)25(13-19)33-6/h7-8,11-13,20-21,29H,9-10,14-15H2,1-6H3/t20-,21-/m0/s1 [(2R,3R)-3-(acetyloxymethyl)-2-[(3,4-dimethoxyphenyl)methyl]-4-(4-hydroxy-3,5-dimethoxyphenyl)butyl] acetate 490.22 10814927 BXGC0048098 10-O-cis-p-Methoxycinnamoylasystasioside E C25H31ClO12 RCOKYHKVZAHTJQ-STXKCDATSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@](O)(COC(=O)/C=C\c2ccc(cc2)OC)[C@@H]([C@H]3O)Cl)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H31ClO12/c1-34-13-5-2-12(3-6-13)4-7-16(28)36-11-25(33)17-14(18(29)22(25)26)8-9-35-23(17)38-24-21(32)20(31)19(30)15(10-27)37-24/h2-9,14-15,17-24,27,29-33H,10-11H2,1H3/b7-4-/t14-,15-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1 [(1S,4aR,5S,6R,7S,7aS)-6-chloro-5,7-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (Z)-3-(4-methoxyphenyl)prop-2-enoate 558.15 101938001 BXGC0048099 n.a C21H20O6 XZSNFAOJOKIBCB-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1C)O)C InChI=1S/C21H20O6/c1-10(2)4-5-12-6-13(7-16(24)20(12)26)21-11(3)19(25)18-15(23)8-14(22)9-17(18)27-21/h4,6-9,22-24,26H,5H2,1-3H3 368.13 BXGC0048100 15-norlabda-8(20),12E-diene-14-carboxaldehyde-19-oic acid C19H28O3 NBGCWDAYASHSEK-WCBDFPTQSA-N O=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C InChI=1S/C19H28O3/c1-13(12-20)6-8-15-14(2)7-9-16-18(15,3)10-5-11-19(16,4)17(21)22/h6,12,15-16H,2,5,7-11H2,1,3-4H3,(H,21,22)/b13-6+/t15-,16+,18+,19-/m0/s1 (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-4-oxobut-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 304.2 44592589 CHEMBL497937 BXGC0048101 (R)-2,3-Dibromo-4-(2-amino-1H-imidazol-4-yl)-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(1H)-one C11H11Br2N5O MRMGABUTBNWSLA-BYPYZUCNSA-N O=C1NCC[C@H](c2c1[nH]c(c2Br)Br)c1c[nH]c(=N)[nH]1 InChI=1S/C11H11Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h3-4,18H,1-2H2,(H,15,19)(H3,14,16,17)/t4-/m0/s1 (4R)-4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one 386.93 25774437 BXGC0048102 n.a C26H32O7 YXLKVASXUULQJH-UGAXZCSASA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1O)O)O)C[C@H](C(=C)C)CCC(O)(C)C InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+/t17-/m1/s1 456.21 BXGC0048103 n.a C36H60O8 ZFJJTGYIYCRRJM-LOZVPELFSA-N OC[C@H]1O[C@@H](O[C@@]2(C)C[C@H](C=C(C)C)O[C@H]3[C@@H]4[C@@H]2CC[C@@]4(C)[C@]2([C@H](C3)[C@@]3(C)CC[C@@H](C([C@@H]3CC2)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O8/c1-19(2)15-20-17-36(8,44-31-30(41)29(40)28(39)23(18-37)43-31)21-9-13-35(7)27(21)22(42-20)16-25-33(5)12-11-26(38)32(3,4)24(33)10-14-34(25,35)6/h15,20-31,37-41H,9-14,16-18H2,1-8H3/t20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35 620.43 73055308 CHEMBL3098969 BXGC0048104 n.a C15H14O4 VMUMUNGCHYCMDR-SSDOTTSWSA-N O=C1C(=C2OC[C@H](c3c2c(C1=O)c(C)cc3O)C)C InChI=1S/C15H14O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h4,7,16H,5H2,1-3H3/t7-/m1/s1 258.09 73353443 CHEMBL2386326 BXGC0048105 (S,Z)-alpha-bisabolene C15H24 YHBUQBJHSRGZNF-XIEDVDOYSA-N CC(=CC/C=C(\[C@H]1CCC(=CC1)C)/C)C InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6-8,15H,5,9-11H2,1-4H3/b14-7-/t15-/m1/s1 (4S)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexene 204.19 24798702 BXGC0048106 (22R)-5alpha-Cycloarta-23-ene-3beta,22alpha,25-triol C30H50O3 JQQHNCBIPFJTGF-YDLGJMQMSA-N O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)/C=C/C(O)(C)C InChI=1S/C30H50O3/c1-19(21(31)11-13-25(2,3)33)20-10-14-28(7)23-9-8-22-26(4,5)24(32)12-15-29(22)18-30(23,29)17-16-27(20,28)6/h11,13,19-24,31-33H,8-10,12,14-18H2,1-7H3/b13-11+/t19-,20+,21+,22-,23-,24-,27+,28-,29+,30-/m0/s1 458.38 11453918 BXGC0048107 2-Octenoic acid C8H14O2 CWMPPVPFLSZGCY-SREVYHEPSA-N CCCCC/C=C\C(=O)O InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6- (Z)-oct-2-enoic acid 142.1 5282713 BXGC0048108 n.a C40H40O21 ZWBURTPIYLFHIK-ZGFFMVSDSA-O COc1cc(ccc1O)C=CC(=[O+]C[C@H]1O[C@@H](OC2=Cc3c(cc(cc3OC2=C2C=CC(=O)C=C2)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C40H40O21/c1-54-25-10-17(2-8-22(25)43)3-9-30(46)55-15-27-32(48)35(51)37(53)40(61-27)59-26-13-21-23(57-38(26)18-4-6-19(41)7-5-18)11-20(42)12-24(21)58-39-36(52)34(50)33(49)28(60-39)16-56-31(47)14-29(44)45/h2-13,27-28,32-37,39-40,48-53H,14-16H2,1H3, 857.21 BXGC0048109 eupaserrin C22H28O7 WTROTTYFRJDSKY-QUOJZGCDSA-N C/C=C(\C(=O)OC1C/C(=C/C(O)C/C(=C/C2C1C(=C)C(=O)O2)/C)/C)/COC(=O)C InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9+,13-8+,16-6- [(6E,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate 404.18 54606505 BXGC0048110 10-epi-Eupatoroxin C20H24O8 QUSNLLJZMPVTTC-MGJUGYCASA-N C/C=C(\C(=O)O[C@@H]1C[C@@]2(CO2)[C@H]2[C@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(O)[C@]1([C@@H]([C@H]2O)O1)C)/C InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19-,20-/m1/s1 392.15 5281463 CHEMBL402485 BXGC0048111 n.a C46H80O3 ZOXWEJMCUKRYDD-RMNDIOQPSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)CO)C)C InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)49-39-26-27-43(6)37(42(39,4)5)25-28-45(8)38(43)24-23-35-36-33-41(2,3)29-31-46(36,34-47)32-30-44(35,45)7/h23,36-39,47H,9-22,24-34H2,1-8H3/t36-,37+,38-,39-,43-,44+,45+,46+/m0/s1 680.61 BXGC0048112 Albanol A C34H26O8 MJJWBJFYYRAYKU-WLKQUGLZSA-N CC1=C[C@@H]2c3c(O)cc(cc3O[C@]3(C2[C@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33?,34+/m1/s1 562.16 44567218 50251015 CHEMBL454705 BXGC0048113 SANGUINARINE C21H17NO5 MHPDDMNAUJQRSW-NRFANRHFSA-N CO[C@H]1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C21H17NO5/c1-22-19-13(4-3-11-7-16-17(8-14(11)19)26-9-25-16)12-5-6-15-20(27-10-24-15)18(12)21(22)23-2/h3-8,21H,9-10H2,1-2H3/t21-/m0/s1 363.11 139202799 BXGC0048114 Furodysinin C15H20O OSSOIKJYWQAIQR-VXGBXAGGSA-N CC1=C[C@H]2[C@@H](CC1)C(C)(C)c1c(C2)occ1 InChI=1S/C15H20O/c1-10-4-5-12-11(8-10)9-14-13(6-7-16-14)15(12,2)3/h6-8,11-12H,4-5,9H2,1-3H3/t11-,12-/m1/s1 (4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran 216.15 360188 CHEMBL1982762 BXGC0048115 2-hexyl-5-n-heptylresorcinol C19H32O2 KLAVUSHQLJDZCS-UHFFFAOYSA-N CCCCCCCc1cc(O)c(c(c1)O)CCCCCC InChI=1S/C19H32O2/c1-3-5-7-9-10-12-16-14-18(20)17(19(21)15-16)13-11-8-6-4-2/h14-15,20-21H,3-13H2,1-2H3 292.24 129673055 BXGC0048116 ebeiedine C27H45NO2 NEMWYOKGHGSVSC-XVTULVEUSA-N O[C@H]1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2C1C)C InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16?,17-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1 415.35 101324888 BXGC0048117 Xambioona C25H24O4 FGJUXFVUOCKRCY-QFIPXVFZSA-N O=C1C[C@H](Oc2c1ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C25H24O4/c1-24(2)11-9-16-13-15(5-7-20(16)28-24)22-14-19(26)17-6-8-21-18(23(17)27-22)10-12-25(3,4)29-21/h5-13,22H,14H2,1-4H3/t22-/m0/s1 (2S)-2-(2,2-dimethylchromen-6-yl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one 388.17 73352581 CHEMBL2437375 BXGC0048118 (R)-(-)-2-Butanol C4H10O BTANRVKWQNVYAZ-SCSAIBSYSA-N CC[C@H](O)C InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1 (2R)-butan-2-ol 74.07 84682 DB02606 BXGC0048119 tussilagone C23H34O5 CFUPNMDNSQIWBB-OPSLAZEYSA-N CC/C(=C/C(=O)O[C@@H]1C[C@@H](C(C)C)[C@H]2[C@@H](C1=C)CC(=O)[C@@H]2[C@H](OC(=O)C)C)/C InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18-,20-,22+,23+/m1/s1 [(1S,3aS,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate 390.24 71307581 BXGC0048120 n.a C10H16 CPUVYIYQJVQFRD-JTQLQIEISA-N C=C[C@]1(C)CCC(=CC1)C InChI=1S/C10H16/c1-4-10(3)7-5-9(2)6-8-10/h4-5H,1,6-8H2,2-3H3/t10-/m0/s1 (4R)-4-ethenyl-1,4-dimethylcyclohexene 136.13 95171604 BXGC0048121 1beta-Acetoxy-4(15)-eudesmen-11-ol C17H28O3 XRXBQYLENKQKNY-JYYAWHABSA-N CC(=O)O[C@@H]1CCC(=C)[C@H]2[C@@]1(C)CC[C@H](C2)C(O)(C)C InChI=1S/C17H28O3/c1-11-6-7-15(20-12(2)18)17(5)9-8-13(10-14(11)17)16(3,4)19/h13-15,19H,1,6-10H2,2-5H3/t13-,14+,15-,17-/m1/s1 [(1R,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] acetate 280.2 101928777 BXGC0048122 ERYCIBENIN F C19H22O5 PMRQWIMUVQIZNP-INIZCTEOSA-N COc1ccc(c(c1)OC)[C@@H]1CCc2c(O1)cc(cc2OC)OC InChI=1S/C19H22O5/c1-20-12-5-6-14(17(9-12)22-3)16-8-7-15-18(23-4)10-13(21-2)11-19(15)24-16/h5-6,9-11,16H,7-8H2,1-4H3/t16-/m0/s1 (2S)-2-(2,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromene 330.15 16093657 CHEMBL391981 BXGC0048123 thalifendine C19H15NO4 OEGWOBMNQDATKP-UHFFFAOYSA-O COc1c(=[O+])ccc2c1cn1CCc3c(c1c2)cc1c(c3)OCO1 InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1 322.11 3084288 CHEMBL1187148 BXGC0048124 viridone C21H28O3 KECNFDCASLHIHI-OAQYLSRUSA-N COC1=C2C(C)(C)CCC[C@@]2(C2=C(C(=O)C(=CC2=C1)C(C)C)O)C InChI=1S/C21H28O3/c1-12(2)14-10-13-11-15(24-6)19-20(3,4)8-7-9-21(19,5)16(13)18(23)17(14)22/h10-12,23H,7-9H2,1-6H3/t21-/m1/s1 (4bR)-4-hydroxy-9-methoxy-4b,8,8-trimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthren-3-one 328.2 102005792 BXGC0048125 Isomorellinol C33H38O7 UWZMGTSPGQXAAP-FRMWRBSQSA-N OC/C(=C/CC12OC(C3[C@]42Oc2c(C(=O)C4=C[C@@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+/t19-,23?,32?,33-/m1/s1 546.26 70639868 BXGC0048126 Microdontin B C30H30O10 DDCAYMMIVGRVHF-QTTNIMKZSA-N OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](COC/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C30H30O10/c31-13-16-11-19-23(18-4-1-5-20(33)24(18)27(36)25(19)21(34)12-16)30-29(38)28(37)26(35)22(40-30)14-39-10-2-3-15-6-8-17(32)9-7-15/h1-9,11-12,22-23,26,28-35,37-38H,10,13-14H2/b3-2+/t22-,23-,26-,28+,29-,30+/m1/s1 (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]oxan-2-yl]-10H-anthracen-9-one 550.18 101629132 BXGC0048127 n.a C35H54O15 PRYGUODDRIRLTK-FOQDIUSZSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](C)OC[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@@H](C1)CC[C@H]1[C@@H]2[C@@H](O)C[C@@H]2[C@]1(O)CC[C@@H]2C1=CCOC1=O)CO)O)O InChI=1S/C35H54O15/c1-15-30(27(41)26(40)23(39)13-47-15)50-33-29(43)28(42)31(24(12-36)49-33)48-17-4-7-34(14-37)16(10-17)2-3-20-25(34)22(38)11-21-18(5-8-35(20,21)45)19-6-9-46-32(19)44/h6,15-18,20-31,33,36-43,45H,2-5,7-14H2,1H3/t15-,16+,17-,18+,20-,21-,22-,2 714.35 BXGC0048128 Javanicoside C C32H40O16 ITAQGRSJJGHHKP-ZAJWGGORSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)C(=C(C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H40O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t15-,16-,19-,20+,21-,22-,23-,24-,25-, 680.23 11169890 CHEMBL446883 BXGC0048129 Thymuside A C16H26O7 CSCBRJMLQJUDBK-HHYIAMCXSA-N OC[C@H]1O[C@H]2O[C@]3(C)CC=C(C[C@H]3O[C@]2([C@H]([C@@H]1O)O)O)C(C)C InChI=1S/C16H26O7/c1-8(2)9-4-5-15(3)11(6-9)22-16(20)13(19)12(18)10(7-17)21-14(16)23-15/h4,8,10-14,17-20H,5-7H2,1-3H3/t10-,11-,12-,13+,14+,15-,16+/m1/s1 (2R,3S,4S,4aS,5aR,9aR,10aS)-2-(hydroxymethyl)-9a-methyl-7-propan-2-yl-3,4,5a,6,9,10a-hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-3,4,4a-triol 330.17 101371577 BXGC0048130 n.a C20H12O9 FBOUTZRGPQLFJG-UHFFFAOYSA-N OC(=O)C=CC=Cc1cc(O)c2c(c1O)C(=O)C(=O)c1c2cc(C(=O)O)c(c1)O InChI=1S/C20H12O9/c21-12-7-10-9(6-11(12)20(28)29)15-13(22)5-8(3-1-2-4-14(23)24)17(25)16(15)19(27)18(10)26/h1-7,21-22,25H,(H,23,24)(H,28,29) 396.05 BXGC0048131 Rel-8Alpha-Tigloyloxyhirsutinolide C20H26O7 TVCSPTBQHQMYOG-BFWKSYKFSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](/C=C/3\C1=C(CO)C(=O)O3)(O2)C)\C InChI=1S/C20H26O7/c1-5-11(2)17(22)25-14-8-12(3)20(24)7-6-19(4,27-20)9-15-16(14)13(10-21)18(23)26-15/h5,9,12,14,21,24H,6-8,10H2,1-4H3/b11-5+,15-9+/t12-,14+,19-,20+/m1/s1 378.17 10384983 CHEMBL2062862 BXGC0048132 (S)-(TETRAHYDROFURAN-2-YL)METHANOL C5H10O2 BSYVTEYKTMYBMK-YFKPBYRVSA-N OC[C@@H]1CCCO1 InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2/t5-/m0/s1 [(2S)-oxolan-2-yl]methanol 102.07 637528 BXGC0048133 Pulcherrin N C34H36O8 VPXBBUDQFGAYMA-VFBFEOLBSA-N O=C(c1ccccc1)O[C@H]1CC[C@]2([C@@]([C@@]1(C)C(=O)O)(O)[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@@H]2Cc2occc2[C@@H]1C)C InChI=1S/C34H36O8/c1-20-23-15-17-40-26(23)19-25-24(20)18-28(42-30(36)22-12-8-5-9-13-22)34(39)32(25,2)16-14-27(33(34,3)31(37)38)41-29(35)21-10-6-4-7-11-21/h4-13,15,17,20,24-25,27-28,39H,14,16,18-19H2,1-3H3,(H,37,38)/t20-,24-,25-,27-,28+,32+,33+,34-/m0/s1 (3S,4S,4aS,5R,6aS,7R,11aS,11bR)-3,5-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 572.24 53388796 BXGC0048134 cyanidin 3-sambubioside C26H28O15 ZPPQIOUITZSYAO-AOBOYTTNSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1 (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 582.16 6602304 BXGC0048135 3,4-phenanthrenequinone C14H8O2 NKGGYWQZHFAHRK-UHFFFAOYSA-N O=C1C=Cc2c(C1=O)c1ccccc1cc2 InChI=1S/C14H8O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8H phenanthrene-3,4-dione 208.05 97313 CHEMBL4213662 BXGC0048136 n.a C23H30O8 HPTKFTAQKKBXAF-HKZYLEAXSA-N COc1ccc(cc1OC)C(=O)O[C@H]([C@@H]([C@@H](O)C)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H30O8/c1-13(14(2)24)21(16-11-19(28-5)22(30-7)20(12-16)29-6)31-23(25)15-8-9-17(26-3)18(10-15)27-4/h8-14,21,24H,1-7H3/t13-,14+,21-/m1/s1 434.19 BXGC0048137 Resveratrol (E)-Dehydrodimer 11-O-Beta-D-Glucopyranoside C34H32O11 ZJIBDVBTKQSZQZ-REZQOROLSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)[C@@H]2[C@H](Oc3c2cc(/C=C/c2cc(O)cc(c2)O)cc3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29+,30-,31+,32-,33-,34-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 616.19 10746383 50269812 CHEMBL503412 BXGC0048138 n.a C30H40O3 NQFOSKZIWYOTPI-ZSHJDDHQSA-N CC(c1ccc(cc1)C[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(=O)oc2=O)C)C InChI=1S/C30H40O3/c1-18(2)21-11-9-20(10-12-21)15-22-16-25-29(5,6)13-8-14-30(25,7)26-24(22)17-23(19(3)4)27(31)33-28(26)32/h9-12,17-19,22,25H,8,13-16H2,1-7H3/t22-,25-,30-/m0/s1 448.3 BXGC0048139 (+)-Dibenzoyl-D-tartaric acid C18H14O8 YONLFQNRGZXBBF-UHFFFAOYSA-N OC(=O)C(C(C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1 InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22) 2,3-dibenzoyloxybutanedioic acid 358.07 86498 BXGC0048140 Isoscoparin C22H22O11 KOMUHHCFAXYRPO-NOYZTADKSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15?,18-,20+,21?,22+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 462.12 44258154 BXGC0048141 n.a C65H106O31 LLXRMAAGRUEASO-RUXXVSIVSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O[C@H]4O[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H](CO)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O[C@@ InChI=1S/C65H106O31/c1-25-36(73)50(93-58-51(44(81)47(91-58)28(70)20-66)94-53-41(78)37(74)30(72)24-85-53)46(83)56(86-25)89-35-12-13-62(6)33(61(35,4)5)11-14-64(8)34(62)10-9-26-27-19-60(2,3)15-17-65(27,18-16-63(26,64)7)59(84)96-55-43(80)40(77)49(32(23-69)88- 1382.67 BXGC0048142 Leoheteronin C C20H28O4 NMSOMIPQZUTEGY-LYNLNPNLSA-N O=C1C=C(C(O1)O)CCC1=C(C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H28O4/c1-12-14(7-6-13-10-17(22)24-18(13)23)20(4)9-5-8-19(2,3)16(20)11-15(12)21/h10,16,18,23H,5-9,11H2,1-4H3/t16-,18?,20+/m0/s1 3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one 332.2 11438980 BXGC0048143 n.a C30H52O4 DOAJFZJEGHSYOI-DESQOEGASA-N O[C@@H]1C[C@H]2[C@@]3(C)CC[C@H](C([C@@H]3CC[C@]2([C@]2([C@@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)O InChI=1S/C30H52O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1 476.39 BXGC0048144 (2R)-N-HYDROXYBENZYLANABASINE C17H20N2O QKGCWXDVBXIISA-MRXNPFEDSA-N Oc1ccccc1CN1CCCC[C@@H]1c1cccnc1 InChI=1S/C17H20N2O/c20-17-9-2-1-6-15(17)13-19-11-4-3-8-16(19)14-7-5-10-18-12-14/h1-2,5-7,9-10,12,16,20H,3-4,8,11,13H2/t16-/m1/s1 268.16 29955676 CHEMBL2386318 BXGC0048145 Carvomenthene oxide C10H18O WSHVHJSDSVPPIV-DJBFQZMMSA-N CC([C@H]1CC[C@@]2(C(C1)O2)C)C InChI=1S/C10H18O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h7-9H,4-6H2,1-3H3/t8-,9?,10+/m0/s1 (3S,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptane 154.14 6429145 BXGC0048146 albibrissinoside B C27H34O16 PRSVTGBFRBXMAU-ODUOMTQPSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1cc(OC)c(c(c1)OC)O InChI=1S/C27H34O16/c1-36-15-8-13(4-5-14(15)29)41-25-22(21(32)20(31)18(9-28)42-25)43-26-23(33)27(35,11-40-26)10-39-24(34)12-6-16(37-2)19(30)17(7-12)38-3/h4-8,18,20-23,25-26,28-33,35H,9-11H2,1-3H3/t18-,20-,21+,22-,23+,25-,26+,27-/m1/s1 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 614.18 11399341 BXGC0048147 Pinnatanine C10H16N2O5 VYDAYIZJJUOQMT-RGGFDPLPSA-N OC/C(=C\N=C([C@H](C[C@@H](C(=O)O)N)O)O)/C=C InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17)/b6-4-/t7-,8-/m0/s1 (2S,4S)-2-amino-4-hydroxy-5-[[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]amino]-5-oxopentanoic acid 244.11 101316825 BXGC0048148 cauloside C C41H66O13 RROGHRHLBLVQSG-UUWFFIQNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26+,2 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4 766.45 13878151 CHEMBL537960 BXGC0048149 sigmoidin C C20H18O6 RFBNSYVWJNUVHE-UHFFFAOYSA-N Oc1cc2OC(CC(=O)c2c(c1)O)c1cc(O)c2c(c1)C=CC(O2)(C)C InChI=1S/C20H18O6/c1-20(2)4-3-10-5-11(6-15(24)19(10)26-20)16-9-14(23)18-13(22)7-12(21)8-17(18)25-16/h3-8,16,21-22,24H,9H2,1-2H3 5,7-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one 354.11 11810359 BXGC0048150 n.a C20H18O10 ZUMPYZVELBOZDM-XVVDYKMHSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O[C@@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C20H18O10/c21-9-4-11(23)17-12(24)6-14(29-16(17)5-9)8-1-2-10(22)15(3-8)30-20-19(27)18(26)13(25)7-28-20/h1-6,13,18-23,25-27H,7H2/t13-,18+,19-,20-/m0/s1 418.09 BXGC0048151 XNAQMJUOONUYMO-LZDVYMBBSA-N C29H48O XNAQMJUOONUYMO-LZDVYMBBSA-N CC(=C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(C2[C@]1(C)CCCC2(C)C)O)C)C InChI=1S/C29H48O/c1-19(2)10-8-11-20(3)22-12-13-23-21-18-25(30)26-27(4,5)15-9-16-29(26,7)24(21)14-17-28(22,23)6/h8,10-11,20-26,30H,9,12-18H2,1-7H3/b11-8+/t20-,21+,22-,23+,24+,25?,26?,28-,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ol 412.37 91692434 BXGC0048152 n.a C25H18O13 DGMDECJODXVYFT-OZVLPVSSSA-N COC1=CC(=O)c2c(C1=O)c(O)c1c(c2O)[C@H]([C@]2(O1)Oc1c(O)c3c(cc1[C@H]([C@H]2O)O)cc(oc3=O)C)O InChI=1S/C25H18O13/c1-6-3-7-4-8-15(27)23(33)25(37-20(8)18(30)11(7)24(34)36-6)22(32)14-17(29)12-9(26)5-10(35-2)16(28)13(12)19(31)21(14)38-25/h3-5,15,22-23,27,29-33H,1-2H3/t15-,22-,23-,25-/m1/s1 526.07 BXGC0048153 3'-Methoxyglabradin C21H22O5 SBQBKTSYEKPBJF-ZDUSSCGKSA-N COc1c(O)ccc(c1O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C InChI=1S/C21H22O5/c1-21(2)9-8-15-17(26-21)7-4-12-10-13(11-25-19(12)15)14-5-6-16(22)20(24-3)18(14)23/h4-9,13,22-23H,10-11H2,1-3H3/t13-/m0/s1 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-methoxybenzene-1,3-diol 354.15 15228663 CHEMBL463948 BXGC0048154 isoamericanin A C18H16O6 SDDXIQONGFZHJH-ZHEVZCJESA-N O=C/C=C/c1ccc2c(c1)O[C@@H]([C@H](O2)CO)c1ccc(c(c1)O)O InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+/t17-,18-/m1/s1 (E)-3-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal 328.09 11324912 BXGC0048155 methylcyclopentane C6H12 GDOPTJXRTPNYNR-UHFFFAOYSA-N CC1CCCC1 InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3 methylcyclopentane 84.09 7296 CHEMBL30940 BXGC0048156 Adenosine triphosphate C10H16N5O13P3 ZKHQWZAMYRWXGA-CRKDRTNXSA-N O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@@H]([C@@H]1O)n1cnc2c1ncnc2N InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1 [[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate 507 11634831 BXGC0048157 n.a C81H84O25 QDKYHUUIBQQMKZ-IVWRKLKGSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1cc2c(cc1OC)O[C@@H]([C@H]([C@@H]2c1c2O[C@@H]([C@H](Cc2c(c(c1OC)[C@@H]1[C@H](OC(=O)C)[C@H](Oc2c1ccc(c2)OC)c1ccc(c(c1)OC)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC InChI=1S/C81H84O25/c1-39(82)99-66-37-53-76(97-16)70(68-50-25-23-48(87-6)35-60(50)104-74(80(68)101-41(3)84)45-20-28-56(90-9)64(32-45)95-14)78(98-17)71(77(53)106-72(66)43-18-26-54(88-7)62(30-43)93-12)69-52-36-51(58(92-11)38-61(52)105-75(81(69)102-42(4)85)46 1456.53 BXGC0048158 n.a C30H50O JFSHUTJDVKUMTJ-UZXSNVDGSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23+,24-,27-,28+,29+,30-/m1/s1 426.39 BXGC0048159 Phorbol Myristate Acetate C36H56O8 PHEDXBVPIONUQT-RGYGYFBISA-N CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 616.4 27924 CHEMBL279115 BXGC0048160 euglobal IA2 C23H30O5 GCAXPYWXIWWHHT-UVJWIIJLSA-N O=Cc1c(O)c(C=O)c2c(c1O)[C@@H](CC(C)C)[C@@H]1[C@@](O2)(C)C=C[C@H](C1)C(C)C InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3/t14-,15+,18-,23-/m1/s1 (7R,8aR,9S,10aR)-1,3-dihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde 386.21 44558994 50241606 CHEMBL454049 BXGC0048161 Hydrocotarnine C12H15NO3 XXANNZJIZQTCBP-UHFFFAOYSA-N COc1c2CN(C)CCc2cc2c1OCO2 InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline 221.11 3646 CHEMBL1606295 BXGC0048162 12-O-Hexadecanoylphorbol-13-acetate C38H60O8 DPSHFDIHUAPDMN-MNAUBHHSSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO InChI=1S/C38H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(41)45-34-26(3)37(44)29(32-35(5,6)38(32,34)46-27(4)40)22-28(24-39)23-36(43)30(37)21-25(2)33(36)42/h21-22,26,29-30,32,34,39,43-44H,7-20,23-24H2,1-6H3/t26-,29+,30-,32-,34-,36-,37-,38-/m1/s1 644.43 119080 CHEMBL2012887 BXGC0048163 Leptospermone C15H22O4 PZTZKUAPDKQTOI-UHFFFAOYSA-N CC(CC(=O)C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,17H,7H2,1-6H3 5-hydroxy-2,2,6,6-tetramethyl-4-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione 266.15 6428441 BXGC0048164 n.a C48H72O14 MNRHCELBXZARFX-QYXPVUGDSA-N CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3OC)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)C=C[C@@H]([C@@H](O1)C(C)C)C InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49, 872.49 BXGC0048165 Isocnidilide C12H18O2 UPJFTVFLSIQQAV-ONGXEEELSA-N CCCC[C@@H]1OC(=O)C2=CCCC[C@H]12 InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11-/m0/s1 (3S,3aS)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one 194.13 12315453 BXGC0048166 n.a C4H3Br2IO KYMVYIJRYRKXIH-IWQZZHSRSA-N Br/C=C(/C(=O)CI)\Br InChI=1S/C4H3Br2IO/c5-1-3(6)4(8)2-7/h1H,2H2/b3-1- 351.76 BXGC0048167 Ermanin C17H14O6 RJCJVIFSIXKSAH-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC)O InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3 5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one 314.08 5352001 50240619 CHEMBL309061 BXGC0048168 n.a C42H66O20 VZQCFXUMFURPPF-MTVLNFOZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)OCC[C@@H](CCC[C@@H](COC(=O)C2=CO[C@H]([C@H]3[C@@H]2C[C@@H]([C@H]3C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O20/c1-17(8-9-55-37(53)23-15-57-39(29-19(3)25(45)10-21(23)29)61-41-35(51)33(49)31(47)27(12-43)59-41)6-5-7-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)11-22(24)30)62-42-36(52)34(50)32(48)28(13-44)60-42/h15-22,25-36,39-52H,5-14H2,1-4H3/t17-,18 890.41 BXGC0048169 Curcumanolide C C15H22O3 PULYPMUFWFJDDV-PGUXBMHVSA-N O=C1O[C@@]2(C=C1C(O)(C)C)[C@@H](C)CC[C@H]2C(=C)C InChI=1S/C15H22O3/c1-9(2)11-7-6-10(3)15(11)8-12(13(16)18-15)14(4,5)17/h8,10-11,17H,1,6-7H2,2-5H3/t10-,11-,15-/m0/s1 (5R,6S,9S)-3-(2-hydroxypropan-2-yl)-6-methyl-9-prop-1-en-2-yl-1-oxaspiro[4.4]non-3-en-2-one 250.16 71578719 CHEMBL2332423 BXGC0048170 Sagittatoside C C35H42O16 QGVUYZAEBBWPRU-IFYJSQTFSA-N OCC1O[C@@H](O[C@@H]2[C@@H](OC([C@@H](C2OC(=O)C)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)OC)[C@@H](C([C@@H]1O)O)O InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-26(42)32(29(49-30(19)23)17-7-9-18(45-5)10-8-17)50-35-33(31(47-16(4)37)24(40)15(3)46-35)51-34-28(44)27(43)25(41)22(13-36)48-34/h6-10,12,15,22,24-25,27-28,31,33-36,38-41,43-44H,11,13H2,1-5H3/t15?,22?,24-, [(2S,3S,5S)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate 718.25 44259070 BXGC0048171 (2E)-1-[2,4-Dihydroxy-3-[(2S)-2,3-dihydroxy-3-methylbutyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)-2-propene-1-one C21H24O7 HQUDPNXJKFHASX-YOCVDRLZSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)C[C@@H](C(O)(C)C)O InChI=1S/C21H24O7/c1-21(2,27)18(25)10-14-16(24)11-17(28-3)19(20(14)26)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-27H,10H2,1-3H3/b9-6+/t18-/m0/s1 (E)-1-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-2,4-dihydroxy-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 388.15 76764288 BXGC0048172 1-oxo-3beta,23-dihydroxyolean-12-en-28-oic acid 28-O-beta-D-glucopyranoside C36H56O10 WDPGVNDSNNDCOT-CRIWHUKNSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C(=O)C[C@@H]([C@@]2(C)CO)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-31(2)11-13-36(30(44)46-29-28(43)27(42)26(41)21(17-37)45-29)14-12-33(4)19(20(36)16-31)7-8-23-34(33,5)10-9-22-32(3,18-38)24(39)15-25(40)35(22,23)6/h7,20-24,26-29,37-39,41-43H,8-18H2,1-6H3/t20-,21+,22-,23-,24-,26+,27-,28+,29-,32-,33+,34 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylate 648.39 52952751 BXGC0048173 Bidensyneoside A1 C16H22O7 ZSJISDBQQUKAGV-BNECLXABSA-N C/C=C/C#CC#C[C@@H](CCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C16H22O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h2-3,11-21H,8-10H2,1H3/b3-2+/t11-,12+,13+,14-,15+,16+/m0/s1 (2R,3R,4S,5S,6R)-2-[(E,3R)-3-hydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 326.14 10903496 BXGC0048174 Gmelofuran C15H18O3 ITOFWMRNIIFZKF-UTLUCORTSA-N CC([C@@H]1CC(=O)c2c3[C@H]1C[C@@H](C)C(=O)c3oc2)C InChI=1S/C15H18O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10H,4-5H2,1-3H3/t8-,9+,10+/m1/s1 246.13 11791469 CHEMBL4096435 BXGC0048175 Lanatoside B C49H76O20 XVAPNQFQPDAROQ-CAPSWCROSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23, [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]ox 984.49 72604 BXGC0048176 n.a C51H43N13O12S6 OPYPHTJYRUYBON-QTVOCFKQSA-O C/C=C/1\N=C(O)[C@@H](N=C(O)c2csc(n2)c2cc(O)c(nc2[C@H]2C=[S+]C(=N2)[C@@H]2N=C(c3nc([C@H](N=C(c4nc1sc4)O)C[C@H](O)C(=O)OCc1cccc4c1c(C)c([nH]4)C(=O)SC2)sc3)O)c1scc(n1)C(=NC(=C)C(=N)O)O)[C@@H](O)C InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-6 1222.16 BXGC0048177 n.a C15H26O PEXFPFKCJPWRDJ-XZBVAUNFSA-N C[C@@H]1CC[C@]23[C@H]1CC[C@@]2(C)C[C@@H]([C@]3(C)O)C InChI=1S/C15H26O/c1-10-5-8-15-12(10)6-7-13(15,3)9-11(2)14(15,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,13+,14+,15+/m1/s1 (3R,3aS,5aS,7S,8S,8aS)-3,5a,7,8-tetramethyl-1,2,3,3a,4,5,6,7-octahydrocyclopenta[g]pentalen-8-ol 222.2 21638192 CHEMBL504613 BXGC0048178 n.a C16H22O8 JOIDTHZGWZZGMU-IBEHDNSVSA-N OC[C@H]1O[C@@H](OCC=Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1 342.13 BXGC0048179 nostodione A C18H11NO3 FOJRFMGTQBVGNJ-UKTHLTGXSA-N Oc1ccc(cc1)/C=c\1/c(=O)c(=O)c2c1[nH]c1c2cccc1 InChI=1S/C18H11NO3/c20-11-7-5-10(6-8-11)9-13-16-15(18(22)17(13)21)12-3-1-2-4-14(12)19-16/h1-9,19-20H/b13-9+ (3E)-3-[(4-hydroxyphenyl)methylidene]-4H-cyclopenta[b]indole-1,2-dione 289.07 21592415 BXGC0048180 Bisdigoxigenin C35H54O11 NTSBMKIZRSBFTA-ZAUSNHKQSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@@H](O)[C@@H](C(O1)C)O[C@H]1C[C@@H](O)[C@@H](C(O1)C)O)O InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17?,18?,20-,21+,22-,23-,24+,25 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R,5S)-5-[(2S,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-o 650.37 71316106 BXGC0048181 n.a C18H18O4 ANPMSQPDCXKUJG-UHFFFAOYSA-N COc1c(ccc(c1OC)OC)C(=O)C=Cc1ccccc1 InChI=1S/C18H18O4/c1-20-16-12-10-14(17(21-2)18(16)22-3)15(19)11-9-13-7-5-4-6-8-13/h4-12H,1-3H3 3-phenyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one 298.12 67199147 BXGC0048182 n.a C26H32N2O4 FHWCSODWSOCSGI-UHFFFAOYSA-N COc1cc2c(cc1OC)N1C3C42CCN2C4CC4C3C(CC1=O)OCC=C4CCCC2 InChI=1S/C26H32N2O4/c1-30-19-12-17-18(13-20(19)31-2)28-23(29)14-21-24-16-11-22-26(17,25(24)28)7-9-27(22)8-4-3-5-15(16)6-10-32-21/h6,12-13,16,21-22,24-25H,3-5,7-11,14H2,1-2H3 436.24 BXGC0048183 Morusimic acid B C18H35NO4 VYEFYAVFLNSXSK-NXOAAHMSSA-N OC(=O)C[C@@H](CCCCCCCCC[C@H]1CC[C@H](N1)[C@@H](O)C)O InChI=1S/C18H35NO4/c1-14(20)17-12-11-15(19-17)9-7-5-3-2-4-6-8-10-16(21)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15-,16+,17-/m0/s1 (3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid 329.26 11023984 BXGC0048184 ent-Epiafzelechin C15H14O5 RSYUFYQTACJFML-ZFWWWQNUSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C[C@@H]1O)O InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m0/s1 (2S,3S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 274.08 12309491 BXGC0048185 n.a C20H16NO4 LHWUVMHJGJLPLK-UHFFFAOYSA-N COc1ccc2=C3C=Cc4c([C]3N(C=c2c1O)C)cc1c(c4)OCO1 InChI=1S/C20H16NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9,22H,10H2,1-2H3 335.12 BXGC0048186 Melandrin C14H11NO5 ZOKNFJAARIIMMM-UHFFFAOYSA-N Oc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)O InChI=1S/C14H11NO5/c16-9-3-1-8(2-4-9)13(18)15-12-6-5-10(17)7-11(12)14(19)20/h1-7,16-17H,(H,15,18)(H,19,20) 5-hydroxy-2-[(4-hydroxybenzoyl)amino]benzoic acid 273.06 184285 BXGC0048187 12alpha-Acetoxy-15alpha-hydroxykaura-16-ene-18-oic acid C22H32O5 GPMKNKRTOWLBPI-YRZBSQLHSA-N CC(=O)O[C@H]1C[C@@H]2[C@]3(C[C@@H]1C(=C)[C@@H]3O)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C22H32O5/c1-12-14-11-22(18(12)24)9-6-16-20(3,7-5-8-21(16,4)19(25)26)17(22)10-15(14)27-13(2)23/h14-18,24H,1,5-11H2,2-4H3,(H,25,26)/t14-,15+,16+,17+,18+,20-,21-,22-/m1/s1 376.22 11234246 CHEMBL517448 BXGC0048188 cabraleadiol monoacetate C32H54O4 MYKPKZPRXSYQEQ-QCPMDXGFSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C InChI=1S/C32H54O4/c1-20(33)35-25-14-16-29(6)23(27(25,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-15-26(36-32)28(4,5)34/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24-,25-,26+,29+,30-,31-,32+/m1/s1 [(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 502.4 12019028 BXGC0048189 8-O-methyltianmushanol C40H44O14 NASSYBOEZYWDCR-FWRLJKOGSA-N CO[C@@]12OC(=O)C(=C1C1=C3[C@]([C@H]2O)(C)[C@@H]2C[C@@H]2[C@]3(C[C@@H]2[C@@]31OC(=O)C1=C3C[C@@H]3[C@]2(C)[C@@H]2C[C@@H]2[C@@]3(O)COC(=O)/C(=C/COC(=O)CCC(=O)OC1)/C)O)C InChI=1S/C40H44O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-, 748.27 24878684 50261371 CHEMBL505283 BXGC0048190 Pantothenic Acid C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N OCC([C@H](C(=NCCC(=O)O)O)O)(C)C InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 219.11 6613 DB01783 PAU CHEMBL1594 BXGC0048191 Isosalviamine B C20H15NO2 IVRVVMSJCWUYKG-UHFFFAOYSA-N Cc1oc2c(n1)c1c(c3c2c(C)co3)ccc2c1cccc2C InChI=1S/C20H15NO2/c1-10-5-4-6-14-13(10)7-8-15-17(14)18-20(23-12(3)21-18)16-11(2)9-22-19(15)16/h4-9H,1-3H3 301.11 86226794 CHEMBL4168116 BXGC0048192 n.a C18H19NO4 FADKCPNHKVEUDT-RUDMXATFSA-N COc1cc(O)ccc1CCN=C(/C=C/c1ccc(cc1)O)O InChI=1S/C18H19NO4/c1-23-17-12-16(21)8-5-14(17)10-11-19-18(22)9-4-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-4+ (E)-N-[2-(4-hydroxy-2-methoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide 313.13 16657780 BXGC0048193 Bruceantinoside B C34H46O16 OWJYNFLAIMDDLT-VCCLKQHBSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)7-19(37)49-25-27-33-11-46-34(27,31(44)45-6)28(42)23(41)26(33)32(5)9-16(36)24(14(4)15(32)8-18(33)48-29(25)43)50-30-22(40)21(39)20(38)17(10-35)47-30/h7,12,15,17-18,20-23,25-28,30,35,38-42H,8-11H2,1-6H3/b13-7+/t15-,17+,18-,20+ 710.28 44559340 CHEMBL499566 BXGC0048194 Revandchinone 1 C34H46O6 VBRSAXVZIFOMBJ-VAWYXSNFSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC1c2cc(C)cc(c2C(=O)c2c1cc(OC)cc2O)O InChI=1S/C34H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)40-34-26-20-24(2)21-28(35)31(26)33(38)32-27(34)22-25(39-3)23-29(32)36/h11-12,20-23,34-36H,4-10,13-19H2,1-3H3/b12-11+ (4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl) (E)-octadec-9-enoate 550.33 5320939 BXGC0048195 Aconitine C34H47NO11 XFSBVAOIAHNAPC-PHLDZCGOSA-N COC[C@@]12CN(CC)[C@H]3C4(C2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23?,24+,25?,26-,27+,28-,29+,3 645.31 16210989 BXGC0048196 isooxypeucedanin C16H14O5 USLPJJIUMAKBIU-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2OCC(=O)C(C)C)cco1 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,9H,8H2,1-2H3 4-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one 286.08 625383 BXGC0048197 n.a C19H19NO5 BLUGNUOIVRGPGG-ZDUSSCGKSA-N COc1cc2c(cc1OC)CCN1[C@H]2Cc2ccc(c(c2C1=O)O)O InChI=1S/C19H19NO5/c1-24-15-8-10-5-6-20-13(12(10)9-16(15)25-2)7-11-3-4-14(21)18(22)17(11)19(20)23/h3-4,8-9,13,21-22H,5-7H2,1-2H3/t13-/m0/s1 (13aS)-9,10-dihydroxy-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one 341.13 46879874 CHEMBL1080296 BXGC0048198 co-humulone C20H28O5 DRSITEVYZGOOQG-FQEVSTJZSA-N CC(=CCC1=C(O)[C@@](C(=O)C(=C1O)C(=O)C(C)C)(O)CC=C(C)C)C InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3/t20-/m0/s1 (6S)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 348.19 44566590 BXGC0048199 Nobotanin F C82H56O52 XDXYBJAIJZFTCY-KSIGNPRKSA-N Oc1cc(C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@H]3[C@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1O)O)Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@H]4[C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O) InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)122-14-39-66(68-70(81(125-39)133-72(113)17-3-28(85)48(96)29(86)4-17)132-79(120)23-11-36(93)53(101)60(108)44(23)42-21(77(118)130-68)9-34(91)51(99)58(42)106)128-80(121)25-12-37(94)55(103)63(111)64(25)12 1872.17 16176993 BXGC0048200 poncirin C28H34O14 NLAWPKPYBMEWIR-DOLAPEQGSA-N OCC1OC(Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)OC)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11?,17-,19?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1 (2S)-7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 594.19 42607947 BXGC0048201 S-(2-Carboxyethyl)cysteine C6H11NO4S FBPINGSGHKXIQA-UHFFFAOYSA-N OC(=O)CCSCC(C(=O)O)N InChI=1S/C6H11NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) 2-amino-3-(2-carboxyethylsulfanyl)propanoic acid 193.04 19945 BXGC0048202 n.a C42H72O13 AGBCLJAHARWNLA-CBWWKSIWSA-N OC[C@H]1O[C@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27 784.5 BXGC0048203 n.a C22H36Br2O3 ITFIDMGXNCZIIL-UQJCPLMDSA-N CC(=O)O[C@@]1(CC[C@@H](C(C1)(C)C)Br)C[C@@H]1CC[C@]2([C@H]1[C@](C)(O)CC[C@@H]2Br)C InChI=1S/C22H36Br2O3/c1-14(25)27-22(11-8-16(23)19(2,3)13-22)12-15-6-9-20(4)17(24)7-10-21(5,26)18(15)20/h15-18,26H,6-13H2,1-5H3/t15-,16-,17-,18-,20+,21+,22-/m0/s1 [(1S,4S)-1-[[(1S,3aS,4S,7R,7aS)-4-bromo-7-hydroxy-3a,7-dimethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]methyl]-4-bromo-3,3-dimethylcyclohexyl] acetate 506.1 23426833 BXGC0048204 homoegonol C20H22O5 PFOARMALXZGCHY-UHFFFAOYSA-N OCCCc1cc2cc(oc2c(c1)OC)c1ccc(c(c1)OC)OC InChI=1S/C20H22O5/c1-22-16-7-6-14(11-18(16)23-2)17-12-15-9-13(5-4-8-21)10-19(24-3)20(15)25-17/h6-7,9-12,21H,4-5,8H2,1-3H3 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol 342.15 176929 CHEMBL3634694 BXGC0048205 n.a C17H18O5 RTVAFWMIPOUAKD-UHFFFAOYSA-N COc1cc2c(cc1O)CCc1c2c(OC)c(c(c1)O)OC InChI=1S/C17H18O5/c1-20-14-8-11-9(6-12(14)18)4-5-10-7-13(19)16(21-2)17(22-3)15(10)11/h6-8,18-19H,4-5H2,1-3H3 3,4,6-trimethoxy-9,10-dihydrophenanthrene-2,7-diol 302.12 181637 CHEMBL3920684 BXGC0048206 n.a C17H27BrO2 IVTANVHGFZUUDU-INMHGKMJSA-N C=C[C@](OC(=O)C)(CC[C@@H]1C(=C)CC[C@H](C1(C)C)Br)C InChI=1S/C17H27BrO2/c1-7-17(6,20-13(3)19)11-10-14-12(2)8-9-15(18)16(14,4)5/h7,14-15H,1-2,8-11H2,3-6H3/t14-,15-,17+/m1/s1 342.12 BXGC0048207 Subavenoside D C23H26O8 SABDCGUULUIQAJ-XNBWIAOKSA-N OC[C@H]1O[C@@H](Oc2cc3c(cc2OC)C(=CCc2c3cccc2)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O8/c1-29-17-8-15-13(10-24)7-6-12-4-2-3-5-14(12)16(15)9-18(17)30-23-22(28)21(27)20(26)19(11-25)31-23/h2-5,7-9,19-28H,6,10-11H2,1H3/t19-,20-,21+,22-,23-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-(hydroxymethyl)-3-methoxy-7H-dibenzo[1,2-a:3',4'-d][7]annulen-2-yl]oxy]oxane-3,4,5-triol 430.16 71461984 CHEMBL2152483 BXGC0048208 n.a C37H56O11 NEWMWGLPJQHSSQ-MEIFKQOBSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28 676.38 53325243 BXGC0048209 heteratisine C22H33NO5 YPSAOPXJHSESSR-REBRADLHSA-N CO[C@H]1CCC2([C@@H]3C41C(N(C2)CC)[C@H]([C@H]3O)[C@@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)O)C InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16+,17+,18?,20?,21+,22?/m0/s1 391.24 78265170 BXGC0048210 chimonanthine C22H26N4 HOYXPMHLHJOGHD-FNAHDJPLSA-N CN1CC[C@@]2([C@H]1Nc1c2cccc1)[C@@]12CCN([C@@H]1Nc1c2cccc1)C InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1 (3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole 346.22 3083909 BXGC0048211 indigoticoside A C32H44O16 HPMOXCJRBCHIDW-YDPPCIMVSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)CC2COCC2C(c2ccc(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-29(40)27(38)25(36)22(10-33)47-31)7-16-12-44-13-17(16)24(35)15-4-6-19(21(9-15)43-2)46-32-30(41)28(39)26(37)23(11-34)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16?,17?,22-,23-,24?,25-,26-,27+,28+,29-,30-,31 (2S,3R,4S,5S,6R)-2-[4-[[4-[hydroxy-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 684.26 101770262 BXGC0048212 n.a C13H12O4 VQKMNVBQNQEXSV-UHFFFAOYSA-N OCc1cc(C(=O)C)c(c2c1cccc2O)O InChI=1S/C13H12O4/c1-7(15)10-5-8(6-14)9-3-2-4-11(16)12(9)13(10)17/h2-5,14,16-17H,6H2,1H3 232.07 BXGC0048213 Cajanifoline C20H30N2O4 LEXUKDMOLAWKPB-CGMHSYBQSA-N C/C=C(/C(=O)O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)[C@H](CC2)O)\C InChI=1S/C20H30N2O4/c1-3-12(2)20(25)26-15-6-7-21-10-13-8-14(17(21)9-15)11-22-16(13)4-5-18(23)19(22)24/h3,13-18,23H,4-11H2,1-2H3/b12-3+/t13-,14-,15-,16+,17-,18-/m0/s1 362.22 14589027 BXGC0048214 Monocaffeyltartaric acid C13H12O9 SWGKAHCIOQPKFW-OVXAFGJRSA-N O=C(O[C@H]([C@@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11+/m0/s1 (2R,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid 312.05 9796778 BXGC0048215 3-hydroxyphenylglycine C8H9NO3 SDQUDWYMWXUWPV-UHFFFAOYSA-N OC(=O)CNc1cccc(c1)O InChI=1S/C8H9NO3/c10-7-3-1-2-6(4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12) 2-(3-hydroxyanilino)acetic acid 167.06 5318318 BXGC0048216 n.a C42H62O13 BUVBZVDGIHUNRS-IQXOMIEESA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(CC1=O)C)CC[C@](C3=O)(C)c1ccoc1C InChI=1S/C42H62O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28,30-39,44H,11-12,14,16-20H2,1-9H3/t22 (2R,4aS,4bR,7R,10aR)-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-2-(2-methylfuran-3-yl)-3,4,4a,5,7,8,10,10a-octahydrophenanthren 774.42 25232560 BXGC0048217 (+)-2'-norcocsuline C34H32N2O5 AVICOTFUCGWABJ-UIOOFZCWSA-N COc1cc2CCN[C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1ccc(c(Oc2ccc(C3)cc2)c1)O)C InChI=1S/C34H32N2O5/c1-36-12-10-21-16-29-30-18-24(21)26(36)14-20-5-8-27(37)28(15-20)39-23-6-3-19(4-7-23)13-25-32-22(9-11-35-25)17-31(38-2)33(40-29)34(32)41-30/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1 548.23 44559018 CHEMBL443331 BXGC0048218 Bacosterol3-O-beta-D-glucopyranoside C35H60O6 UXYOSTCCNCPSRB-BVRDJYJGSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1C/C=C/[C@H]2/C(=C\C[C@@H]1C)/[C@@]1(C)CC[C@@H](C[C@@H]1CC2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-24(21(2)3)13-11-22(4)28-10-8-9-25-14-15-26-19-27(17-18-35(26,6)29(25)16-12-23(28)5)40-34-33(39)32(38)31(37)30(20-36)41-34/h8-9,16,21-28,30-34,36-39H,7,10-15,17-20H2,1-6H3/b9-8+,29-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,32+,33-,34- 576.44 101389367 BXGC0048219 n.a C16H26O3 JWPQPLGWOCJRTA-BFJAYTPKSA-N CO[C@]1(C)CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O InChI=1S/C16H26O3/c1-10(2)11-8-13-12(6-7-15(13,3)18)16(4,19-5)9-14(11)17/h12-13,18H,6-9H2,1-5H3/t12-,13+,15+,16-/m1/s1 (3S,3aS,8R,8aR)-3-hydroxy-8-methoxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one 266.19 21626407 BXGC0048220 n.a C20H20O8 HGNBCZFZBKBJMT-SBLNNXNXSA-N CCOC(=O)C[C@H](c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C20H20O8/c1-2-27-20(26)11-18(13-5-7-15(22)17(24)10-13)28-19(25)8-4-12-3-6-14(21)16(23)9-12/h3-10,18,21-24H,2,11H2,1H3/b8-4+/t18-/m1/s1 388.12 BXGC0048221 Coniferin C16H22O8 SFLMUHDGSQZDOW-RZBFFVLRSA-N O[13CH2]/[13CH]=C\c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2-/t12-,13-,14+,15-,16-/m1/s1/i2+1,6+1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(Z)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol 342.13 11602622 BXGC0048222 3,23-Dioxocycloarta-24-ene-26-oic acid C30H44O4 PJYWFBGSJPGTAM-ACKRQZOBSA-N O=C(/C=C(/C(=O)O)\C)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C30H44O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,21-23H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,21-,22+,23+,27-,28+,29-,30+/m1/s1 468.32 21593999 CHEMBL519222 BXGC0048223 DIBUTYL TEREPHTHALATE C16H22O4 LQLQDKBJAIILIQ-UHFFFAOYSA-N CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 dibutyl benzene-1,4-dicarboxylate 278.15 16066 BXGC0048224 scanlonenyne C15H21BrO3 UGJHRFRUTHOGOT-XITYAHQXSA-N C#C/C=C\CCC(=O)C[C@H]1O[C@H](CC)[C@H](C[C@H]1O)Br InChI=1S/C15H21BrO3/c1-3-5-6-7-8-11(17)9-15-13(18)10-12(16)14(4-2)19-15/h1,5-6,12-15,18H,4,7-10H2,2H3/b6-5-/t12-,13+,14+,15+/m0/s1 (Z)-1-[(2R,3R,5S,6R)-5-bromo-6-ethyl-3-hydroxyoxan-2-yl]oct-5-en-7-yn-2-one 328.07 21601935 BXGC0048225 n.a C56H92O25 UOFHLCPZXZURFL-CKESISAVSA-N OC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@H]([C@ InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)2 1164.59 BXGC0048226 n.a C23H37NO2 ARNLHXDQNOMBKB-YMXFDNJYSA-N CN([C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@]1([C@H]3CC[C@@H]1C(=O)C)C)C InChI=1S/C23H37NO2/c1-14(25)17-8-9-18-16-7-6-15-12-20(24(4)5)21(26)13-23(15,3)19(16)10-11-22(17,18)2/h6,16-21,26H,7-13H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23-/m0/s1 359.28 BXGC0048227 rubimaillin C17H16O4 VLGATXOTCNBWIT-UHFFFAOYSA-N COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3 methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate 284.1 124219 CHEMBL446008 BXGC0048228 Emodin Bianthrone C30H22O8 UUXPVUHOWQPCSC-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(c1c(C2=O)c(O)cc(c1)O)C1c2cc(C)cc(c2C(=O)c2c1cc(O)cc2O)O InChI=1S/C30H22O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,23-24,31-36H,1-2H3 1,3,8-trihydroxy-6-methyl-10-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-10H-anthracen-9-one 510.13 10097848 BXGC0048229 [(1R,4As,10Ar)-1,4A-Dimethyl-7-Propan-2-Yl-2,3,4,9,10,10A-Hexahydrophenanthren-1-Yl]Methanamine C20H31N JVVXZOOGOGPDRZ-SLFFLAALSA-N NC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1 [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine 285.25 62034 50217007 CHEMBL70488 BXGC0048230 Gustastatin C31H40O9 FHOVJOXBAHBKGJ-UHFFFAOYSA-N CCCCCC(=O)Cc1cc(OC)cc(c1C(=O)Oc1cc(OC)c(c(c1)CC(=O)CCCCC)C(=O)OC)O InChI=1S/C31H40O9/c1-6-8-10-12-22(32)14-20-16-24(37-3)18-26(34)28(20)31(36)40-25-17-21(15-23(33)13-11-9-7-2)29(30(35)39-5)27(19-25)38-4/h16-19,34H,6-15H2,1-5H3 [3-methoxy-4-methoxycarbonyl-5-(2-oxoheptyl)phenyl] 2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoate 556.27 11757435 CHEMBL481267 BXGC0048231 Sylvestrene C10H16 JWQKMEKSFPNAIB-JTQLQIEISA-N CC1=CCC[C@@H](C1)C(=C)C InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3/t10-/m0/s1 (5S)-1-methyl-5-prop-1-en-2-ylcyclohexene 136.13 91746479 BXGC0048232 Hainanmurpanin C17H18O6 VLHOVPZUSXEINR-UHFFFAOYSA-N COc1ccc2c(c1C(C(=O)C(C)C)OC(=O)C)oc(=O)cc2 InChI=1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3 [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate 318.11 5317952 BXGC0048233 Cedilanid C49H76O20 JAYAGJDXJIDEKI-FVBOYCDESA-N OCC1O[C@@H](O[C@@H]2C(C)O[C@H](C[C@H]2OC(=O)C)O[C@H]2[C@H](O)C[C@@H](OC2C)O[C@H]2[C@H](O)C[C@@H](OC2C)OC2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)C([C@@H]([C@@H]1O)O)O InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23, [(3R,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[[(5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy- 984.49 71749735 BXGC0048234 Demethyldelavaine A C37H52N2O11 FCRRDBSGFPBRDY-MROJAXEHSA-N COC1C2[C@]3(CCC(C42C([C@]1(O)[C@@]1(O)C[C@@H](C2CC4C1C2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N=C(C(CC(=O)O)C)O InChI=1S/C37H52N2O11/c1-7-39-17-34(18-50-32(43)20-10-8-9-11-23(20)38-31(42)19(2)14-26(40)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)39)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H,38,42)(H,40,41) 700.36 24884024 BXGC0048235 Delcosine C24H39NO7 BMZNJVXOLCBDPZ-UHFFFAOYSA-N COCC12CCC(C34C2C(OC)C(C3N(C1)CC)(O)C1(C2C4CC(C2O)C(C1)OC)O)O InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3 453.27 120726 BXGC0048236 n.a C48H72O15 KTEKSHMTSRFZPC-ZZZOEGKHSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C(C4=O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C[C@H](O)[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C48H72O15/c1-11-24(2)43-28(6)35(49)22-47(63-43)21-33-18-32(62-47)16-15-26(4)42(25(3)13-12-14-31-23-56-45-40(50)27(5)17-34(46(52)59-33)48(31,45)53)60-39-20-37(55-10)44(30(8)58-39)61-38-19-36(54-9)41(51)29(7)57-38/h12-15,17,24-25,28-30,32-39,41-45, 888.49 BXGC0048237 (S)-4-Formyl-5,6,7,8-tetrahydro-9-methoxy-5-methylnaphtho[2,3-b]furan-3-methanol acetate C18H20O5 JGZFQFJWEJLXHI-JTQLQIEISA-N O=Cc1c2[C@@H](C)CCCc2c(c2c1c(COC(=O)C)co2)OC InChI=1S/C18H20O5/c1-10-5-4-6-13-15(10)14(7-19)16-12(8-22-11(2)20)9-23-18(16)17(13)21-3/h7,9-10H,4-6,8H2,1-3H3/t10-/m0/s1 [(5S)-4-formyl-9-methoxy-5-methyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-yl]methyl acetate 316.13 14707243 BXGC0048238 Spiro[4.5]decan-2-one C10H16O DJHRXBYWKVQDJY-UHFFFAOYSA-N O=C1CCC2(C1)CCCCC2 InChI=1S/C10H16O/c11-9-4-7-10(8-9)5-2-1-3-6-10/h1-8H2 spiro[4.5]decan-3-one 152.12 557153 BXGC0048239 ORTHOSIPHOL W C31H40O10 LOZCNNJQVGZXFP-SRHIYTGZSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O InChI=1S/C31H40O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(35)22(40-17(3)33)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,19-25,34-35,38H,1,14-15H2,2-7H3/t19-,20+,21-,22+,23-,24-,25+,29+,30+,31+/m1/s1 [(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3,9-diacetyloxy-7-ethenyl-2,5,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] benzoate 572.26 11071897 CHEMBL448016 BXGC0048240 Glycoproteins C28H47N5O18 LUNCCTMWZWBSKQ-QHFAZAOBSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)N=C(O)C)N=C(C[C@@H](C(=N)O)N=C(O)C)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H47N5O18/c1-8(37)30-11(25(29)46)4-15(40)33-26-16(31-9(2)38)19(42)23(13(6-35)47-26)50-27-17(32-10(3)39)20(43)24(14(7-36)49-27)51-28-22(45)21(44)18(41)12(5-34)48-28/h11-14,16-24,26-28,34-36,41-45H,4-7H2,1-3H3,(H2,29,46)(H,30,37)(H,31,38)(H,32,39 (2S)-2-acetamido-N'-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]butanediamide 741.29 439212 BXGC0048241 4-[(6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinolin-1-Yl)Methyl]Phenol C18H21NO3 NKBBUUNAVOMVER-UHFFFAOYSA-N COc1cc2C(NCCc2cc1OC)Cc1ccc(cc1)O InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3 4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol 299.15 317405 50013286 CHEMBL510363 BXGC0048242 (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol C12H18O FIZZAWTVIDYQPI-TUAOUCFPSA-N C=C1CCC=C[C@@H]2[C@H]1CC[C@]2(C)O InChI=1S/C12H18O/c1-9-5-3-4-6-11-10(9)7-8-12(11,2)13/h4,6,10-11,13H,1,3,5,7-8H2,2H3/t10-,11+,12-/m0/s1 (1S,3aR,8aR)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol 178.14 10058083 BXGC0048243 N-benzoylphenylalanylphenylalinol acetate C27H28N2O4 VZPAURMDJZOGHU-DQEYMECFSA-N CC(=O)OC[C@@H](N=C([C@@H](N=C(c1ccccc1)O)Cc1ccccc1)O)Cc1ccccc1 InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1 [(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate 444.2 10026486 CHEMBL4071910 BXGC0048244 1H-Quinolin-2-One C9H7NO LISFMEBWQUVKPJ-UHFFFAOYSA-N Oc1ccc2c(n1)cccc2 InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) 1H-quinolin-2-one 145.05 6038 DB04745 OCH 50366034 CHEMBL186422 BXGC0048245 caryophyllene C15H24 NPNUFJAVOOONJE-FLFDDASRSA-N C/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1 (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene 204.19 5281522 CHEMBL448700 BXGC0048246 7-hydroxy-4H-chromen-4-one C9H6O3 WVJCRTSTRGRJJT-UHFFFAOYSA-N Oc1ccc2c(c1)occc2=O InChI=1S/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H 7-hydroxychromen-4-one 162.03 5409279 50077313 CHEMBL58827 BXGC0048247 GARCINIELLIPTONE N C22H36O2 RSIDASPVNMMKMN-OTWHNJEPSA-N CC(=CC[C@H]1C[C@@H](CC=C(C)C)C([C@H](C1=O)C(=O)C(C)C)(C)C)C InChI=1S/C22H36O2/c1-14(2)9-11-17-13-18(12-10-15(3)4)22(7,8)19(21(17)24)20(23)16(5)6/h9-10,16-19H,11-13H2,1-8H3/t17-,18+,19-/m0/s1 (2S,4R,6S)-3,3-dimethyl-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexan-1-one 332.27 11256046 CHEMBL482802 BXGC0048248 Deoxyartemisinin C15H22O4 ZQGMLVQZBIKKMP-NNWCWBAJSA-N C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](O3)(O[C@H]4OC(=O)[C@@H]2C)C InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 266.15 12814879 CHEMBL331309 BXGC0048249 6-O-Methyl catalpol C16H24O10 CQHVYUDLQLYNAI-YKYOHQDXSA-N CO[C@H]1[C@@H]2C=COC([C@@H]2[C@@]2([C@H]1O2)CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O10/c1-22-12-6-2-3-23-14(8(6)16(5-18)13(12)26-16)25-15-11(21)10(20)9(19)7(4-17)24-15/h2-3,6-15,17-21H,4-5H2,1H3/t6-,7-,8-,9-,10+,11-,12+,13+,14?,15+,16-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(1aS,1bS,5aR,6S,6aS)-1a-(hydroxymethyl)-6-methoxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 376.14 6325637 BXGC0048250 Physcion-d3 C16H12O5 FFWOKTFYGVYKIR-BMSJAHLVSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)OC([2H])([2H])[2H] InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3/i2D3 1,8-dihydroxy-3-methyl-6-(trideuteriomethoxy)anthracene-9,10-dione 284.07 46782753 BXGC0048251 Chavicol beta-d-glucoside C15H20O6 BGWWYZXBGAKMRB-UXXRCYHCSA-N C=CCc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H20O6/c1-2-3-9-4-6-10(7-5-9)20-15-14(19)13(18)12(17)11(8-16)21-15/h2,4-7,11-19H,1,3,8H2/t11-,12-,13+,14-,15-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol 296.13 44390556 CHEMBL179783 BXGC0048252 Paniculogenin C27H44O5 GDFVLFBHNREYBP-WHFCIYBYSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)OC[C@H](C[C@@H]2O)C)C)C InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,25+,26-,27-/m0/s1 448.32 637463 BXGC0048253 n.a C29H32O16 ZPMHWGODKDJELN-XDYFBKRESA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](COC(=O)C[C@](CC(=O)O)(O)C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O InChI=1S/C29H32O16/c1-29(39,9-19(32)33)10-20(34)42-11-18-22(35)24(37)25(38)28(44-18)45-27-23(36)21-15(31)7-13(40-2)8-17(21)43-26(27)12-4-5-14(30)16(6-12)41-3/h4-8,18,22,24-25,28,30-31,35,37-39H,9-11H2,1-3H3,(H,32,33)/t18-,22+,24-,25-,28-,29+/m1/s1 636.17 BXGC0048254 ACMC-20mwtn C15H14N2O3 WEBVBZDGWMAXEF-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1CCC(=O)O InChI=1S/C15H14N2O3/c1-20-9-2-3-10-11-6-7-16-12(4-5-14(18)19)15(11)17-13(10)8-9/h2-3,6-8,17H,4-5H2,1H3,(H,18,19) 3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)propanoic acid 270.1 12082492 CHEMBL504997 BXGC0048255 n.a C39H54O6 LPLNPAQMNWFTAI-LVJOXFNASA-N O=C(O[C@@H]1C[C@@]2(C)[C@@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)/C=C/c1ccc(cc1)O InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(33(42)35(3,4)29(36)17-18-38(30,37)7)45-31(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40,42H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29-,30-,32 618.39 BXGC0048256 Atalafoline B C16H15NO6 VPIBIZOGMALERE-UHFFFAOYSA-N COc1ccc2c(c1O)n(C)c1c(c2=O)c(O)cc(c1O)OC InChI=1S/C16H15NO6/c1-17-12-7(4-5-9(22-2)15(12)20)14(19)11-8(18)6-10(23-3)16(21)13(11)17/h4-6,18,20-21H,1-3H3 1,4,5-trihydroxy-3,6-dimethoxy-10-methylacridin-9-one 317.09 5320991 BXGC0048257 n.a C30H50O2 DQOFCGSBZMNJSK-RUZDIDTESA-N CCCCCCCCCCCCCCCCOCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C InChI=1S/C30H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-32-21-19-28-24(2)22-27-23-25(3)30(31)29(27)26(28)4/h22,25H,5-21,23H2,1-4H3/t25-/m1/s1 442.38 BXGC0048258 n.a C30H46O2 HDFDMBHCIVUCNC-FIDMPDDJSA-N CC(=C1C(=O)C[C@]2([C@@H]1CC[C@@]1([C@H]2CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C)C InChI=1S/C30H46O2/c1-18(2)25-19-11-15-29(7)23(28(19,6)17-20(25)31)10-9-22-27(5)14-13-24(32)26(3,4)21(27)12-16-30(22,29)8/h19,21-23H,9-17H2,1-8H3/t19-,21+,22+,23+,27+,28+,29-,30-/m1/s1 438.35 BXGC0048259 Methyl 16-epiquillate C31H48O5 ZCHCDZMEGXJDKA-UHFFFAOYSA-N COC(=O)C12CCC(CC2C2=CCC3C(C2(CC1O)C)(C)CCC1C3(C)CCC(C1(C)C=O)O)(C)C InChI=1S/C31H48O5/c1-26(2)14-15-31(25(35)36-7)20(16-26)19-8-9-22-27(3)12-11-23(33)28(4,18-32)21(27)10-13-29(22,5)30(19,6)17-24(31)34/h8,18,20-24,33-34H,9-17H2,1-7H3 methyl 9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 500.35 5319631 BXGC0048260 5beta-Dermophol C27H48O6 HPLSPEXKVCTFLL-JGSYMWHOSA-N OCC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)(CO)O InChI=1S/C27H48O6/c1-16(5-4-9-27(33,14-28)15-29)19-6-7-20-24-21(13-23(32)26(19,20)3)25(2)10-8-18(30)11-17(25)12-22(24)31/h16-24,28-33H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1 (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol 468.35 5284186 BXGC0048261 n.a C27H32O15 ROODSNXIUAPCQO-MENDBPNPSA-N OCc1cc(O)c2c(c1)[C@@H](O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O15/c28-6-9-4-11-16(12(31)5-9)20(34)17-10(25(11)42-27-24(38)22(36)19(33)15(8-30)41-27)2-1-3-13(17)39-26-23(37)21(35)18(32)14(7-29)40-26/h1-5,14-15,18-19,21-33,35-38H,6-8H2/t14-,15-,18+,19+,21-,22+,23-,24-,25+,26+,27+/m1/s1 596.17 BXGC0048262 n.a C28H47NO6 XPLAXRSHXHPUNS-SDSGOJFPSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]34[C@]2(O)CC[C@@H]4[C@](OC3)(C)O)C)O[C@H]([C@H]1N)C InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16-,17-,18-,19-,20+,21+,22+,23-,24+,25-,26+,27-,28-/m0/s1 493.34 BXGC0048263 n.a C32H18O12 FNYDGJUOSXPBRL-OHQWYZDZSA-N Oc1cc2c(cc1O)C=C([C@@]12OC(=CC1=O)/C=C/c1ccc(c(c1)O)O)c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O InChI=1S/C32H18O12/c33-20-4-2-13(5-21(20)34)1-3-15-8-28(39)32(44-15)18-11-25(38)22(35)7-14(18)6-19(32)26-12-27-29(31(41)42-26)16-9-23(36)24(37)10-17(16)30(40)43-27/h1-12,33-38H/b3-1+/t32-/m1/s1 594.08 BXGC0048264 Isophysalin B C28H30O9 HRUAQJXBUYEBPK-FMPMANLDSA-N O=C1O[C@@H]2C[C@@]3([C@@H]1CO[C@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)CC=C3)O1)C InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4-5,7,14-16,18-19,33H,6,8-12H2,1-3H3/t14-,15+,16+,18+,19-,23+,24-,25-,26-,27-,28-/m0/s1 510.19 101131177 BXGC0048265 6-methoxymethyleugenin C13H14O5 QVJKPZADVVATSS-UHFFFAOYSA-N COCc1c(OC)cc2c(c1O)c(=O)cc(o2)C InChI=1S/C13H14O5/c1-7-4-9(14)12-11(18-7)5-10(17-3)8(6-16-2)13(12)15/h4-5,15H,6H2,1-3H3 250.08 637447 CHEMBL463447 BXGC0048266 Chrysin 7-glucuronide C21H18O10 IDRSJGHHZXBATQ-ZAJNMQHRSA-N OC(=O)C1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2)C([C@H]([C@@H]1O)O)O InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18?,19?,21+/m0/s1 (3S,4S,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid 430.09 44257628 BXGC0048267 Canavanine C5H12N4O3 FSBIGDSBMBYOPN-VKHMYHEASA-N NC(=N)NOCC[C@@H](C(=O)O)N InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate 176.09 439202 DB01833 GGB 50271982 CHEMBL443732 BXGC0048268 2-Butenoic acid C4H6O2 LDHQCZJRKDOVOX-UHFFFAOYSA-N CC=CC(=O)O InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6) but-2-enoic acid 86.04 19499 CHEMBL3185203 BXGC0048269 n.a C26H34O9 CXNYADIRHYEVFV-ISMLWGCGSA-N CC(=O)O[C@H]1C[C@]2(C)[C@H]3[C@@H](O)C(=O)[C@]4([C@]([C@@H]3CC[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4c1ccc(=O)oc1)C InChI=1S/C26H34O9/c1-13(27)35-18-11-23(2)20-16(6-8-25(23,32)10-17(18)28)26(33)9-7-15(14-4-5-19(29)34-12-14)24(26,3)22(31)21(20)30/h4-5,12,15-18,20-21,28,30,32-33H,6-11H2,1-3H3/t15-,16-,17-,18+,20-,21-,23-,24+,25+,26+/m1/s1 490.22 BXGC0048270 n.a C21H26O8 JXROUJXCPKQFHH-QYKNEVFHSA-N COC(=O)/C/1=C/CC[C@@]2(C)O[C@H]2[C@H]2[C@@H]([C@@H]([C@H]1O)OC(=O)/C(=C\C)/C)C(=C)C(=O)O2 InChI=1S/C21H26O8/c1-6-10(2)18(23)27-15-13-11(3)19(24)28-16(13)17-21(4,29-17)9-7-8-12(14(15)22)20(25)26-5/h6,8,13-17,22H,3,7,9H2,1-2,4-5H3/b10-6-,12-8+/t13-,14+,15+,16-,17+,21-/m1/s1 406.16 BXGC0048271 EUSCAPHIC ACID A C30H46O4 BDOLMVCDVYAFEX-WUHNTGCUSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@@]23[C@]1(CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)C2)C)C InChI=1S/C30H46O4/c1-18-7-13-28(23(32)33)15-16-30-17-29(30,22(28)27(18,6)34)14-9-20-25(4)11-10-21(31)24(2,3)19(25)8-12-26(20,30)5/h9,14,18-22,31,34H,7-8,10-13,15-17H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1 470.34 49831540 CHEMBL1270152 BXGC0048272 n.a C48H82O19 QJCPQBFGISCIQN-OSPRYOSMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CC=CC(O)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O19/c1-21-30(52)33(55)36(58)40(63-21)62-20-26-32(54)35(57)38(60)42(65-26)67-48(9,14-10-13-43(2,3)61)22-11-15-47(8)29(22)23(50)17-28-45(6)18-24(51)39(44(4,5)27(45)12-16-46(28,47)7)66-41-37(59)34(56)31(53)25(19-49)64-41/h10,13,21-42,49-61H,11 962.55 BXGC0048273 12-Methoxycalanolide B C23H28O5 KEWWSURXGADRPV-VLXJIEOASA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@H](OC)[C@@H]([C@H](O1)C)C InChI=1S/C23H28O5/c1-7-8-14-11-16(24)27-22-17(14)21-15(9-10-23(4,5)28-21)20-18(22)19(25-6)12(2)13(3)26-20/h9-13,19H,7-8H2,1-6H3/t12-,13-,19-/m1/s1 384.19 454256 CHEMBL329164 BXGC0048274 n.a C41H28O27 WTKZYPVTAXZSEM-SDKOXTSWSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@H]1C(=CC(=O)C([C@@]1(O5)O)(O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)40(59,60)41(61)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30, 952.08 BXGC0048275 Soulattrolide C25H22O5 YRHQANFINIANSK-KBPBESRZSA-N C[C@@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@H]1C)oc(=O)cc3c1ccccc1)(C)C InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14-/m0/s1 402.15 5352084 BXGC0048276 genkdaphine C20H16O7 SGWLAVZUOVBYOW-QTXLCTLRSA-N O=C1O[C@H]([C@H]2[C@@H]1[C@@H](OC2)c1ccc2c(c1)OCO2)c1cccc2c1OCO2 InChI=1S/C20H16O7/c21-20-16-12(18(27-20)11-2-1-3-14-19(11)26-9-24-14)7-22-17(16)10-4-5-13-15(6-10)25-8-23-13/h1-6,12,16-18H,7-9H2/t12-,16-,17+,18+/m1/s1 (3R,3aR,6R,6aS)-6-(1,3-benzodioxol-4-yl)-3-(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one 368.09 126490 BXGC0048277 Rutacridone epoxide C19H17NO4 YXQGLAPCZDYVLL-DNVCBOLYSA-N Oc1cc2O[C@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1 InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3/t15-,19-/m1/s1 (2R)-5-hydroxy-11-methyl-2-[(2R)-2-methyloxiran-2-yl]-1,2-dihydrofuro[2,3-c]acridin-6-one 323.12 11573353 BXGC0048278 (+)-Deoxyaconitine C34H47NO10 PHASMOUKYDUAOZ-XKNSKQNFSA-N COC[C@]12CCC([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)(C([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21?,22-,23+,24+,25-,26-,27+,28-,29?,31+,32-,33+ 629.32 101289529 BXGC0048279 Quercetin-3,4'-Diglucoside C27H30O17 RPVIQWDFJPYNJM-DEFKTLOSSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 626.15 5320835 CHEMBL1098352 BXGC0048280 3Beta-Acetoxyurs-12-En-27-Oic Acid C32H50O4 ZRCFPJAOYIOKMF-AFQKEGDFSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C(=O)O)C)C InChI=1S/C32H50O4/c1-19-11-14-29(6)17-18-32(27(34)35)22(26(29)20(19)2)9-10-24-30(7)15-13-25(36-21(3)33)28(4,5)23(30)12-16-31(24,32)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29-,30+,31-,32-/m1/s1 (1S,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid 498.37 44236363 CHEMBL564078 BXGC0048281 n.a C36H32O6 BWEKELKGSZWORZ-WGZBAJHCSA-N Oc1ccc(cc1)[C@@H]1O[C@@H](C2=C1C[C@@]1(CC2)[C@@H](O[C@@H](C1=C)c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C36H32O6/c1-21-32(22-2-10-26(37)11-3-22)42-35(25-8-16-29(40)17-9-25)36(21)19-18-30-31(20-36)34(24-6-14-28(39)15-7-24)41-33(30)23-4-12-27(38)13-5-23/h2-17,32-35,37-40H,1,18-20H2/t32-,33+,34-,35-,36+/m0/s1 560.22 BXGC0048282 Nobilomethylene C15H20O3 AFKMPTKEDFWMES-RSPOJEKHSA-N O=C1O[C@@H]2[C@H]([C@H]1[C@@H]1CCC(=C)[C@@]1(C2=O)C)C(C)C InChI=1S/C15H20O3/c1-7(2)10-11-9-6-5-8(3)15(9,4)13(16)12(10)18-14(11)17/h7,9-12H,3,5-6H2,1-2,4H3/t9-,10-,11+,12+,15-/m0/s1 248.14 11064768 BXGC0048283 (E)-15,16-Bisnorlabda-8(17),11-Dien-13-One C18H28O GWLGWWOKIBLQJF-YGUYEABBSA-N CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16-,18+/m0/s1 (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one 260.21 13994560 CHEMBL2332436 BXGC0048284 n.a C20H30O8 BNSRRGINQVIFFG-UQMFQBOQSA-N CC[C@H](C(=O)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@]([C@@H]1[C@H]2O1)(C)O)O)C InChI=1S/C20H30O8/c1-6-8(2)16(21)26-10-7-18(4,23)20(25)13(19(5,24)14-15(20)28-14)12-11(10)9(3)17(22)27-12/h8-15,23-25H,6-7H2,1-5H3/t8-,9+,10+,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 398.19 BXGC0048285 n.a C18H16O7 OPUNZSMLSXSMJN-MSOLQXFVSA-N COc1cc2OC[C@]3([C@@H](c2cc1OC)Oc1c3cc2c(c1)OCO2)O InChI=1S/C18H16O7/c1-20-13-3-9-11(5-14(13)21-2)22-7-18(19)10-4-15-16(24-8-23-15)6-12(10)25-17(9)18/h3-6,17,19H,7-8H2,1-2H3/t17-,18+/m1/s1 344.09 BXGC0048286 1,3,5-Trimethylenecycloheptane C10H14 AUMDFGPXLFGYPZ-UHFFFAOYSA-N C=C1CC(=C)CCC(=C)C1 InChI=1S/C10H14/c1-8-4-5-9(2)7-10(3)6-8/h1-7H2 1,3,5-trimethylidenecycloheptane 134.11 562636 BXGC0048287 n.a C20H20O5 SUKRWJWSDOFKRU-QKYXPGDISA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1O[C@H](C2)C(O)(C)C)O InChI=1S/C20H20O5/c1-20(2,24)18-11-15-17(23)10-8-14(19(15)25-18)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+/t18-/m1/s1 340.13 BXGC0048288 osmanthuside H C19H28O11 IVRQZYXJBVMHCW-OTCFHACESA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H28O11/c20-8-19(26)9-29-18(16(19)25)28-7-12-13(22)14(23)15(24)17(30-12)27-6-5-10-1-3-11(21)4-2-10/h1-4,12-18,20-26H,5-9H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol 432.16 192437 BXGC0048289 Cryptochinone D C18H18O5 CEQRNWQUBHZVDF-QCRGFSPQSA-N CO[C@H]1CC2=C([C@H]3[C@@H]1OC(=O)C3)C(=O)C[C@H](O2)c1ccccc1 InChI=1S/C18H18O5/c1-21-15-9-14-17(11-7-16(20)23-18(11)15)12(19)8-13(22-14)10-5-3-2-4-6-10/h2-6,11,13,15,18H,7-9H2,1H3/t11-,13-,15-,18-/m0/s1 (3aS,4S,7S,9bS)-4-methoxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione 314.12 46939686 CHEMBL1223743 BXGC0048290 dimethyl citrate C8H12O7 OMIHCBSQSYMFDP-UHFFFAOYSA-N COC(=O)CC(C(=O)OC)(CC(=O)O)O InChI=1S/C8H12O7/c1-14-6(11)4-8(13,3-5(9)10)7(12)15-2/h13H,3-4H2,1-2H3,(H,9,10) 3-hydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid 220.06 253213 CHEMBL464780 BXGC0048291 4-Phenyldodecane C18H30 RHDHXBLZBVAPTL-UHFFFAOYSA-N CCCC(c1ccccc1)CCCCCCCC InChI=1S/C18H30/c1-3-5-6-7-8-10-14-17(13-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3 dodecan-4-ylbenzene 246.23 17631 BXGC0048292 aspidin BB C25H32O8 PLGZOIJJUOHZJA-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)OC InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-31H,7-11H2,1-6H3 2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one 460.21 120290 BXGC0048293 Hexacosyl pentafluoropropionate C29H53F5O2 PAKFICMSOWIPAA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(C(F)(F)F)(F)F InChI=1S/C29H53F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-27(35)28(30,31)29(32,33)34/h2-26H2,1H3 hexacosyl 2,2,3,3,3-pentafluoropropanoate 528.4 91692952 BXGC0048294 paucinervin C C19H14O4 ZSMMKJRUHRQXAJ-UHFFFAOYSA-N Oc1cccc2c1oc1c2c2C=CC(Oc2c2c1occ2)(C)C InChI=1S/C19H14O4/c1-19(2)8-6-11-14-10-4-3-5-13(20)16(10)22-18(14)17-12(7-9-21-17)15(11)23-19/h3-9,20H,1-2H3 306.09 52943692 CHEMBL1254022 BXGC0048295 n.a C23H32O7 BFNZTROYCRMMRA-HCDGCQJGSA-N CO[C@H]1C2=C(C(=O)C(=C(C2=O)[C@@H](COC(=O)C)C)O)[C@@]2([C@@H]([C@@H]1O)C(C)(C)CCC2)C InChI=1S/C23H32O7/c1-11(10-30-12(2)24)13-16(25)14-15(18(27)17(13)26)23(5)9-7-8-22(3,4)21(23)19(28)20(14)29-6/h11,19-21,26,28H,7-10H2,1-6H3/t11-,19-,20+,21+,23-/m1/s1 420.21 BXGC0048296 n.a C20H28O7 PNXYHQNGWRDOHT-MQZLVKNTSA-N C/C=C(\C(=O)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)O)/C InChI=1S/C20H28O7/c1-6-10(2)16(21)26-12-9-19(5,24)20(25)8-7-18(4,23)15(20)14-13(12)11(3)17(22)27-14/h6-8,11-15,23-25H,9H2,1-5H3/b10-6-/t11-,12-,13+,14-,15-,18+,19+,20-/m0/s1 380.18 BXGC0048297 Hydroxyobtustyrene C16H16O3 WGXMQVRYJCAUFL-VMPITWQZSA-N COc1c(C/C=C/c2ccccc2)ccc(c1O)O InChI=1S/C16H16O3/c1-19-16-13(10-11-14(17)15(16)18)9-5-8-12-6-3-2-4-7-12/h2-8,10-11,17-18H,9H2,1H3/b8-5+ 3-methoxy-4-[(E)-3-phenylprop-2-enyl]benzene-1,2-diol 256.11 11777169 CHEMBL243672 BXGC0048298 Jurubine C33H57NO8 YEWUMIMAJWFDQG-GJCQDAQXSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)N)C)C)C(C([C@@H]1O)O)O InChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,35-39H,5-16,34H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30-,31+,32+,33-/m 595.41 52931419 BXGC0048299 16-Hydroxycolubrine (beta) C22H24N2O4 IAXQXCLSCCGKFA-SANNZZSJSA-N COc1ccc2c(c1)C13CCN4C3(O)CC3C5[C@@H]1N2C(=O)CC5OCC=C3C4 InChI=1S/C22H24N2O4/c1-27-13-2-3-16-15(8-13)21-5-6-23-11-12-4-7-28-17-9-18(25)24(16)20(21)19(17)14(12)10-22(21,23)26/h2-4,8,14,17,19-20,26H,5-7,9-11H2,1H3/t14?,17?,19?,20-,21?,22?/m0/s1 (13aS)-5a-hydroxy-10-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 380.17 5318175 BXGC0048300 n.a C20H30O2 RHHDYRYEKCMQOM-LWYYNNOASA-N C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)CO InChI=1S/C20H30O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,17,21H,1,6-13H2,2-4H3/t17-,18-,19-,20+/m0/s1 302.22 BXGC0048301 Lablaboside A C54H86O23 VLPIKCMVDFDYQR-YFRKLXLFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C InChI=1S/C54H86O23/c1-22-30(57)33(60)38(65)44(70-22)75-41-35(62)32(59)26(21-56)72-46(41)76-42-37(64)36(63)40(43(67)68)74-47(42)73-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-24-19-49(2,3)15-17-54(24,18-16-52(23,53)7)48(69)77-45-39(66)34(61)31(58)2 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5 1102.56 101944851 BXGC0048302 Cryptoxanthin monoepoxide C40H56O2 CMOLUFWHADIFGS-CEJQPHOLSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C\C=C(/C=C/C12OC2(C)CC(CC1(C)C)O)\C InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14-,24-23+,27-25+,30-16+,31-17+,32-20+, 1,5,5-trimethyl-6-[(1E,3Z,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol 568.43 5316151 BXGC0048303 Xerophilusine I C20H26O6 CRZJSWRUECBJFZ-KLWBOKAJSA-N O=C[C@]12CCCC([C@H]2C(=O)[C@@H]([C@]23[C@H]1[C@@H](O)C[C@H]([C@H]2O)C(=C)C3=O)O)(C)C InChI=1S/C20H26O6/c1-9-10-7-11(22)13-19(8-21)6-4-5-18(2,3)14(19)12(23)17(26)20(13,15(9)24)16(10)25/h8,10-11,13-14,16-17,22,25-26H,1,4-7H2,2-3H3/t10-,11-,13-,14+,16+,17-,19+,20-/m0/s1 362.17 23626808 CHEMBL251919 BXGC0048304 n.a C10H16O3 DPGVHXHAHQPSNB-VIFPVBQESA-N CCCC[C@@H](C#CCCC(=O)O)O InChI=1S/C10H16O3/c1-2-3-6-9(11)7-4-5-8-10(12)13/h9,11H,2-3,5-6,8H2,1H3,(H,12,13)/t9-/m0/s1 184.11 BXGC0048305 (11Z,14Z)-Icosa-11,14-Dienoic Acid C20H36O2 XSXIVVZCUAHUJO-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9- (11Z,14Z)-icosa-11,14-dienoic acid 308.27 6439848 50269533 CHEMBL464983 BXGC0048306 Rubigervine C27H43NO2 AANKDJLVHZQCFG-LJTVCTDBSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@H](O)[C@]2(C3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21?,22+,23-,24-,25-,26-,27+/m0/s1 413.33 72627 BXGC0048307 Oxyphyllanene C C14H18O3 WEPFDGKIDPCING-MGPQQGTHSA-N O=C1CC[C@]2(C(=C1C)[C@H]1O[C@]1(CC2)C(=O)C)C InChI=1S/C14H18O3/c1-8-10(16)4-5-13(3)6-7-14(9(2)15)12(17-14)11(8)13/h12H,4-7H2,1-3H3/t12-,13-,14-/m1/s1 (1aS,3aS,7bR)-1a-acetyl-3a,7-dimethyl-3,4,5,7b-tetrahydro-2H-naphtho[1,2-b]oxiren-6-one 234.13 57335616 CHEMBL1949796 BXGC0048308 n.a C17H18O8 MZUPRMHPNSKUQZ-ZIAGYGMSSA-N CO[C@@H]1CC(=O)C[C@H](C1(O)c1cc(=O)c2c(o1)cc(cc2O)O)OC InChI=1S/C17H18O8/c1-23-13-5-9(19)6-14(24-2)17(13,22)15-7-11(21)16-10(20)3-8(18)4-12(16)25-15/h3-4,7,13-14,18,20,22H,5-6H2,1-2H3/t13-,14-/m1/s1 350.1 BXGC0048309 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4,6-Heptatrien-3-One C21H20O5 JUDCTVXWYFNGQQ-FQXJPFFWSA-N COc1cc(/C=C/C=C/C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C21H20O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h3-14,23-24H,1-2H3/b5-3+,6-4+,10-7+ (1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one 352.13 10904292 CHEMBL482607 BXGC0048310 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenoxy)-4H-1-benzopyran-4-one C22H22O11 OIQZTOOLPDEEEQ-RECXWPGBSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)Oc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-29-10-2-4-11(5-3-10)30-17-8-14(25)18-13(24)6-12(7-15(18)32-17)31-22-21(28)20(27)19(26)16(9-23)33-22/h2-8,16,19-24,26-28H,9H2,1H3/t16-,19-,20+,21-,22-/m1/s1 462.12 101552465 CHEMBL3325485 BXGC0048311 Deacetoxy-7-Oxogedunin C26H30O6 PMISPNORJONCHB-OASIGRBWSA-N O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)C(=O)C[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 438.2 21594780 CHEMBL452232 BXGC0048312 Echinocidine D C15H24O3 XEIBLVWXVKKEQP-ONAWRNRTSA-N OCC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(O)[C@@H](O)C2)C)(C)C InChI=1S/C15H24O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,9,11-12,16-18H,5-8H2,1-3H3/t9-,11+,12+,14-,15+/m1/s1 (2S,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol 252.17 11448139 BXGC0048313 Rosmarinic Acid C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid 360.08 5281792 ROA 50133496 CHEMBL324842 BXGC0048314 (3S)-3-Acetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)-(6E)-6-Heptene C21H24O5 QSIWSPJKOPVWIU-GVTIMSHASA-N CC(=O)O[C@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccc(cc1)O InChI=1S/C21H24O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h2,4,6-7,9-11,13-14,19,23-25H,3,5,8,12H2,1H3/b4-2+/t19-/m0/s1 [(E,3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl] acetate 356.16 49831946 CHEMBL1270050 BXGC0048315 pterocellin D C19H22N2O3 YQHVSSSUUIVBQC-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2c(c1=O)C(C)C)CC(C)C InChI=1S/C19H22N2O3/c1-10(2)8-13-16-12(6-7-20-13)18(22)17-15(11(3)4)19(23)14(24-5)9-21(16)17/h6-7,9-11H,8H2,1-5H3 8-methoxy-1-(2-methylpropyl)-6-propan-2-ylpyrido[4,3-b]indolizine-5,7-dione 326.16 24770102 CHEMBL257382 BXGC0048316 n.a C21H28O9 ZUNQUEPUGDYLCG-ASGNGTQASA-N OC[C@H]1O[C@H](O[C@@H]2C[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]3C(=C2C)C(=O)C=C3C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)12(5-10-8(2)20(27)30-19(10)14(7)15)28-21-18(26)17(25)16(24)13(6-22)29-21/h4,8,10,12-14,16-19,21-22,24-26H,5-6H2,1-3H3/t8-,10-,12+,13+,14-,16+,17-,18+,19-,21-/m0/s1 424.17 BXGC0048317 5-(12'(S)-Hydroxy-8',14'-Heptadecadienyl)Resorcinol C23H36O3 VWQPNCPIVYGVMV-NYUKNHBNSA-N CC/C=C\C[C@H](CC/C=C\CCCCCCCc1cc(O)cc(c1)O)O InChI=1S/C23H36O3/c1-2-3-11-15-21(24)16-13-10-8-6-4-5-7-9-12-14-20-17-22(25)19-23(26)18-20/h3,8,10-11,17-19,21,24-26H,2,4-7,9,12-16H2,1H3/b10-8-,11-3-/t21-/m1/s1 5-[(8Z,12S,14Z)-12-hydroxyheptadeca-8,14-dienyl]benzene-1,3-diol 360.27 23626635 CHEMBL253133 BXGC0048318 n.a C30H52O3 DQHSLKUBDCBSFH-LTPUILILSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(O)(C)C InChI=1S/C30H52O3/c1-25(2)21-11-14-29(7)22(27(21,5)13-12-23(25)32)9-8-20-24-19(26(3,4)33)10-15-30(24,18-31)17-16-28(20,29)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27+,28-,29-,30-/m1/s1 460.39 BXGC0048319 n.a C17H26O2 UKGYVGJGFLBGKQ-IZNWKUDASA-N CC(=O)O[C@H]1C/C=C(/C)\[C@@H]2[C@@H](CCC1=C)C(C2)(C)C InChI=1S/C17H26O2/c1-11-7-9-16(19-13(3)18)12(2)6-8-15-14(11)10-17(15,4)5/h7,14-16H,2,6,8-10H2,1,3-5H3/b11-7-/t14-,15-,16+/m1/s1 262.19 BXGC0048320 n.a C6H12S2 KWVIRFKAAOATNA-SNAWJCMRSA-N C/C=C/SSC(C)C InChI=1S/C6H12S2/c1-4-5-7-8-6(2)3/h4-6H,1-3H3/b5-4+ 148.04 BXGC0048321 n.a C56H94O28 FJLUJBDSFBGOPL-XQTDBVSESA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@@H](C)[C@](O2)(O)CC[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)C)C)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H] InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)7 1214.59 BXGC0048322 Dehydrohirsutanonol C19H20O5 VWHYFMQKJYFLCC-DUXPYHPUSA-N O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O InChI=1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2/b4-2+ (E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one 328.13 637394 CHEMBL464274 BXGC0048323 Enemin C20H26O6 MQOJPNKACWKUGI-CDKPERABSA-N O[C@@H]1OC[C@]23[C@H]1C(C)(C)[C@H](C[C@@H]2OC(=O)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1 362.17 352542 CHEMBL453801 BXGC0048324 3-Methylhexadecane C17H36 WWPCLIMUTNKTDY-UHFFFAOYSA-N CCCCCCCCCCCCCC(CC)C InChI=1S/C17H36/c1-4-6-7-8-9-10-11-12-13-14-15-16-17(3)5-2/h17H,4-16H2,1-3H3 3-methylhexadecane 240.28 93030 BXGC0048325 Laurenone B C15H24O2 YRDQPZFHCDPJPY-QOWREQOWSA-N CC(=O)[C@@H]1CC[C@]2(C1)C(=CC[C@@H]([C@@]2(C)O)C)C InChI=1S/C15H24O2/c1-10-5-6-11(2)15(14(10,4)17)8-7-13(9-15)12(3)16/h6,10,13,17H,5,7-9H2,1-4H3/t10-,13+,14+,15-/m0/s1 1-[(3R,5S,9S,10R)-10-hydroxy-6,9,10-trimethylspiro[4.5]dec-6-en-3-yl]ethanone 236.18 23427059 BXGC0048326 n.a C16H14O5 FWKRAEMBDHKHAF-GFCCVEGCSA-N COc1cc(O)c2c(c1)OC(=O)C[C@@H]2c1ccc(cc1)O InChI=1S/C16H14O5/c1-20-11-6-13(18)16-12(8-15(19)21-14(16)7-11)9-2-4-10(17)5-3-9/h2-7,12,17-18H,8H2,1H3/t12-/m1/s1 (4R)-5-hydroxy-4-(4-hydroxyphenyl)-7-methoxy-3,4-dihydrochromen-2-one 286.08 71533321 BXGC0048327 Strebloside C31H46O10 BGGIZHKHJBQRTI-HJKWRMQUSA-N CO[C@H]1[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@@H]([C@@H]1OC)O)C InChI=1S/C31H46O10/c1-17-24(34)25(37-3)26(38-4)27(40-17)41-19-5-10-29(16-32)21-6-9-28(2)20(18-13-23(33)39-15-18)8-12-31(28,36)22(21)7-11-30(29,35)14-19/h13,16-17,19-22,24-27,34-36H,5-12,14-15H2,1-4H3/t17-,19+,20-,21+,22-,24+,25+,26-,27+,28-,29+,30+,31+/m1 578.31 21123718 CHEMBL449686 BXGC0048328 7alpha-Hydroxy-15alpha,16alpha-epoxykaurane-18-oic acid C20H30O4 JRTJMHJAKRSTRL-CLILRYDISA-N O[C@@H]1C[C@H]2[C@@]([C@H]3[C@@]41C[C@H]([C@]1([C@@H]4O1)C)CC3)(C)CCC[C@@]2(C)C(=O)O InChI=1S/C20H30O4/c1-17-7-4-8-18(2,16(22)23)13(17)9-14(21)20-10-11(5-6-12(17)20)19(3)15(20)24-19/h11-15,21H,4-10H2,1-3H3,(H,22,23)/t11-,12+,13+,14-,15+,17+,18-,19+,20-/m1/s1 334.21 11198421 CHEMBL462876 BXGC0048329 Dysidea substance B C12H8Br2O2 PLNFRSUTKZWTMB-UHFFFAOYSA-N Brc1ccc(cc1)Oc1c(O)cccc1Br InChI=1S/C12H8Br2O2/c13-8-4-6-9(7-5-8)16-12-10(14)2-1-3-11(12)15/h1-7,15H 3-bromo-2-(4-bromophenoxy)phenol 341.89 23425085 BXGC0048330 isochroman-1-one C9H8O2 XVTAQSGZOGYIEY-UHFFFAOYSA-N O=C1OCCc2c1cccc2 InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2 3,4-dihydroisochromen-1-one 148.05 78429 BXGC0048331 n.a C31H50O4 LAKBZOLMESAODV-BZFPBGGSSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)OC(=O)C)C(=O)C InChI=1S/C31H50O4/c1-19(33)21-10-15-31(18-32)17-16-29(6)22(26(21)31)8-9-24-28(5)13-12-25(35-20(2)34)27(3,4)23(28)11-14-30(24,29)7/h21-26,32H,8-18H2,1-7H3/t21-,22+,23-,24+,25+,26+,28-,29+,30+,31+/m0/s1 486.37 76313953 CHEMBL3109394 BXGC0048332 alismol C15H24O BUPJOLXWQXEJSQ-QLFBSQMISA-N C=C1CCC(=C[C@H]2[C@@H]1CC[C@@]2(C)O)C(C)C InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14+,15-/m1/s1 (1R,3aS,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol 220.18 137357 BXGC0048333 n.a C26H30O13 OAWPVKFYPJOKKP-YVBFVELPSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O InChI=1S/C26H30O13/c27-9-19-22(39-25-23(33)26(34,10-28)11-35-25)20(31)21(32)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21+,22+,23-,24+,25-,26+/m0/s1 550.17 BXGC0048334 n.a C20H30O2 VPJVJMGXZXEERF-GUDVDZBRSA-N O=CC1=C[C@@H]2[C@H](C2(C)C)CCC(=CCCC(=CC[C@H]1O)C)C InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12-13,17-19,22H,5,7-8,10-11H2,1-4H3/t17-,18-,19-/m1/s1 302.22 BXGC0048335 n.a C51H84O23 RPYHJEFMMXMMHG-QETWGDKISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)7 1064.54 BXGC0048336 1,3,6-Tri-O-Galloyl-Beta-D-Glucose C27H24O18 RNKMOGIPOMVCHO-SJMVAQJGSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1 [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 636.1 452707 CHEMBL389895 BXGC0048337 Lespeflorin C5 C21H24O5 MSONJMHJAJGDCI-SFHVURJKSA-N CC(=CCc1cc(C(=O)[C@H](Cc2ccc(cc2)O)O)c(c(c1O)C)O)C InChI=1S/C21H24O5/c1-12(2)4-7-15-11-17(20(25)13(3)19(15)24)21(26)18(23)10-14-5-8-16(22)9-6-14/h4-6,8-9,11,18,22-25H,7,10H2,1-3H3/t18-/m0/s1 356.16 25243324 CHEMBL552302 BXGC0048338 glucosamine C6H13NO5 FZHXIRIBWMQPQF-SLPGGIOYSA-N OC[C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1 (2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal 179.08 3034366 BXGC0048339 Nobotanin A C75H52O48 RSZMIQZFBLGYLQ-QWHYFGCJSA-N O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@H]4[C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1c1c(C( InChI=1S/C75H52O48/c76-23-1-14(2-24(77)42(23)86)65(102)112-12-34-59(61-63(74(111)115-34)121-71(108)19-8-30(83)46(90)53(97)38(19)36-17(69(106)119-61)6-28(81)44(88)51(36)95)118-73(110)22-10-32(85)49(93)57(101)58(22)114-33-11-21-41(56(100)50(33)94)40-16(5-27 1720.16 101677163 BXGC0048340 (8alpha,10alpha)-9alpha,12alpha-Ethano-13-methylpodocarp-13-en-18-ol C20H32O TUSCOQSQOOTGAW-APNJTCTJSA-N OC[C@]1(C)CCC[C@@]2([C@H]1CC[C@H]1[C@]32CC[C@@H](C3)C(=C1)C)C InChI=1S/C20H32O/c1-14-11-16-5-6-17-18(2,13-21)8-4-9-19(17,3)20(16)10-7-15(14)12-20/h11,15-17,21H,4-10,12-13H2,1-3H3/t15-,16+,17-,18-,19+,20-/m0/s1 288.25 101615210 BXGC0048341 Ebractelatinoside B C25H30O13 LRVSUSHNMPNSDW-RBZNUJCTSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2Cc2c(O)cc(c(c2O)C(=O)C)OC)O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O13/c1-9(27)18-15(35-3)6-13(29)11(20(18)30)5-12-14(7-16(36-4)19(10(2)28)21(12)31)37-25-24(34)23(33)22(32)17(8-26)38-25/h6-7,17,22-26,29-34H,5,8H2,1-4H3/t17-,22-,23+,24-,25-/m1/s1 1-[3-[[3-acetyl-2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone 538.17 5316985 BXGC0048342 quebrachitol C7H14O6 DSCFFEYYQKSRSV-MYRJGQQHSA-N COC1[C@@H](O)[C@H](O)C([C@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m1/s1 (1S,2R,4R,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 5319730 BXGC0048343 Paratocarpin B C25H26O4 WRNYEZGVIHDIGH-YRNVUSSQSA-N CC(=CCc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)ccc1O)C InChI=1S/C25H26O4/c1-16(2)5-8-18-15-17(6-10-21(18)26)7-11-22(27)19-9-12-23-20(24(19)28)13-14-25(3,4)29-23/h5-7,9-15,26,28H,8H2,1-4H3/b11-7+ (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one 390.18 42607541 CHEMBL4059903 BXGC0048344 Prunose II C30H38O17 KWQIIMNNVXVFMQ-DCILAAIQSA-N CC(=O)OC[C@@]1(OC[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)OC(=O)C)OC(=O)C)O[C@@H]([C@@H]([C@H]1O)O)COC(=O)/C=C/c1ccc(cc1)O InChI=1S/C30H38O17/c1-15(31)40-12-23-27(44-17(3)33)28(45-18(4)34)25(37)21(46-23)13-43-30(14-42-16(2)32)29(39)26(38)22(47-30)11-41-24(36)10-7-19-5-8-20(35)9-6-19/h5-10,21-23,25-29,35,37-39H,11-14H2,1-4H3/b10-7+/t21-,22-,23-,25+,26+,27-,28-,29-,30-/m1/s1 [(2R,3R,4R,5R)-5-(acetyloxymethyl)-5-[[(2R,3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 670.21 44575961 50260167 CHEMBL453506 BXGC0048345 polyphyllin H C44H70O17 DEUSODBYLVUUQI-CRUCUECZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C44H70O17/c1-19-8-13-43(54-18-19)21(3)44(53)29(61-43)15-26-24-7-6-22-14-23(9-11-41(22,4)25(24)10-12-42(26,44)5)56-40-37(60-38-34(51)32(49)30(47)20(2)55-38)35(52)36(28(17-46)58-40)59-39-33(50)31(48)27(16-45)57-39/h6,19-21,23-40,45-53H,7-18H2,1-5H3 870.46 101615586 BXGC0048346 3,5-Octadiene C8H14 HWXQYUCHSICMAS-KQQUZDAGSA-N CC/C=C/C=C/CC InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+ (3E,5E)-octa-3,5-diene 110.11 5352266 BXGC0048347 beta-Skytanthine C11H21N HGTMGCDIPYGVKA-ZDCRXTMVSA-N CN1C[C@@H](C)[C@@H]2[C@@H](C1)[C@@H](C)CC2 InChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/t8-,9+,10+,11-/m0/s1 (4S,4aR,7S,7aS)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine 167.17 442552 BXGC0048348 Guanosine C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=N)nc2O InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one 283.09 135398635 DB02857 GMP 50366814 CHEMBL375655 BXGC0048349 Adinoside A C20H28O11 ZSQNSOMLDLXYKB-GBIRRNSISA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/CC(=O)OC)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H28O11/c1-4-10-11(6-5-7-14(22)27-2)12(18(26)28-3)9-29-19(10)31-20-17(25)16(24)15(23)13(8-21)30-20/h4-6,9-11,13,15-17,19-21,23-25H,1,7-8H2,2-3H3/b6-5+/t10-,11+,13-,15-,16+,17-,19+,20+/m1/s1 methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-methoxy-4-oxobut-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 444.16 11144737 CHEMBL3092671 BXGC0048350 Hildecarpin C17H14O7 DQXBSJMCLQLJKV-DLBZAZTESA-N COc1cc2c(cc1O)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O InChI=1S/C17H14O7/c1-20-13-2-8-11(4-10(13)18)21-6-17(19)9-3-14-15(23-7-22-14)5-12(9)24-16(8)17/h2-5,16,18-19H,6-7H2,1H3/t16-,17+/m0/s1 330.07 442773 BXGC0048351 n.a C90H150O43 MIQHTOPXSXGSGN-TXQXHAHBSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)OC(=O)[C@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CCCCCC[C@H](CCCCCCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C)OC( InChI=1S/C90H150O43/c1-39-54(97)59(102)65(108)77(123-39)117-28-18-14-10-11-15-19-42(93)20-16-12-13-17-21-49(126-78-63(106)56(99)48(96)33-119-78)75(114)129-70-41(3)125-82(71(68(70)111)131-80-67(110)61(104)69(40(2)124-80)130-79-64(107)58(101)51(35-121-79)12 1918.96 BXGC0048352 n.a C88H138O37 MKDLBAKSZDUCFK-UDSZSCSCSA-N C=C[C@](CC/C=C(/C(=O)O[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O)[C@H](O[C@H]([C@@H]1O)COC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)OC(=O)[C@]12CCC(C[C@H]2C2=CC[C@@H]3[C@@]([C@@]2(CC1)C)(C) InChI=1S/C88H138O37/c1-15-83(10,108)25-17-19-40(3)71(105)110-38-50-58(97)68(120-72(106)41(4)20-18-26-84(11,109)16-2)70(124-76-64(103)60(99)66(42(5)116-76)121-75-65(104)67(48(92)37-113-75)122-73-61(100)54(93)45(89)34-111-73)79(118-50)125-80(107)88-31-29-81 1786.89 BXGC0048353 n.a C36H50N4O10 LQKLZDXEYGROGO-WWYNDBRESA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C36H50N4O10/c1-19(41)48-30-29(20-6-10-27(43)47-18-20)35(3)15-13-23-24(36(35)31(30)50-36)8-7-21-17-22(12-14-34(21,23)2)49-28(44)11-9-26(42)40-25(32(45)46)5-4-16-39-33(37)38/h6,10,18,21-25,29-31H,4-5,7-9,11-17H2,1-3H3,(H,40,42)(H,45,46)(H4,37,38,39 698.35 BXGC0048354 2-Hexadecanol C16H34O FVDRFBGMOWJEOR-INIZCTEOSA-N CCCCCCCCCCCCCC[C@@H](O)C InChI=1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3/t16-/m0/s1 (2S)-hexadecan-2-ol 242.26 12526660 BXGC0048355 n.a C19H22O6 YEIAHHGCPUIGOQ-CTTWEULISA-N C/C/1=C/[C@@H]2OC(=O)[C@]3([C@@H]2[C@H](C[C@]2(OC1=CC2=O)C)O[C@]3(O)C(=C)C)C InChI=1S/C19H22O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,12-13,15,22H,1,8H2,2-5H3/b10-6-/t12-,13-,15-,17+,18+,19+/m0/s1 346.14 BXGC0048356 Tanwusine C20H27NO3 FJCOIQMSSHLYSS-UVVWXATCSA-N O[C@H]1C[C@@]2(C)CN3C4C5(C1)[C@@H]2[C@H]3CC12[C@H]5[C@@H](O)[C@H](CC41)C(=C)[C@H]2O InChI=1S/C20H27NO3/c1-8-10-3-11-16-20-5-9(22)4-18(2)7-21(16)12(14(18)20)6-19(11,17(8)24)15(20)13(10)23/h9-17,22-24H,1,3-7H2,2H3/t9-,10+,11?,12+,13-,14+,15+,16?,17+,18-,19?,20?/m0/s1 329.2 75124250 BXGC0048357 bullatacin C37H66O7 MBABCNBNDNGODA-LUVUIASKSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 11124994 CHEMBL281475 BXGC0048358 Lespeflorin C7 C21H22O5 CSJQGXKXWYTHHQ-KRWDZBQOSA-N COc1cc2OC(C)(C)C=Cc2cc1C(=O)[C@H](Cc1ccc(cc1)O)O InChI=1S/C21H22O5/c1-21(2)9-8-14-11-16(19(25-3)12-18(14)26-21)20(24)17(23)10-13-4-6-15(22)7-5-13/h4-9,11-12,17,22-23H,10H2,1-3H3/t17-/m0/s1 (2S)-2-hydroxy-3-(4-hydroxyphenyl)-1-(7-methoxy-2,2-dimethylchromen-6-yl)propan-1-one 354.15 25243326 CHEMBL560626 BXGC0048359 Shikonofuran D C20H24O5 CXGBJXJKCPQSQI-UHFFFAOYSA-N CC(=CCC(c1coc(c1)c1cc(O)ccc1O)OC(=O)C(C)C)C InChI=1S/C20H24O5/c1-12(2)5-8-18(25-20(23)13(3)4)14-9-19(24-11-14)16-10-15(21)6-7-17(16)22/h5-7,9-11,13,18,21-22H,8H2,1-4H3 [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate 344.16 5321289 50363754 CHEMBL1946216 BXGC0048360 n.a C57H96O30 WYWLHHWQKOHXHW-MGJBRASXSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2)[C@@H](O)C[C@@H]2[C@H]3CC[C@@]3([C@@H]2C[C@@H]2[C@H]3[C@@H](C)[C@@](O2)(O)CC[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]( InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-6 1260.6 BXGC0048361 5,2',5'-Trihydroxy-6,7,8-trimethoxyflavone C18H16O8 PVSHCMCDBFRZFY-UHFFFAOYSA-N COc1c(OC)c(OC)c(c2c1oc(cc2=O)c1cc(O)ccc1O)O InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(9-6-8(19)4-5-10(9)20)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3 2-(2,5-dihydroxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one 360.08 21721900 BXGC0048362 Phenoprene C10H10 IMJGQTCMUZMLRZ-UHFFFAOYSA-N C=CC(=C)c1ccccc1 InChI=1S/C10H10/c1-3-9(2)10-7-5-4-6-8-10/h3-8H,1-2H2 buta-1,3-dien-2-ylbenzene 130.08 137524 BXGC0048363 cleavamine C19H24N2 GWRGHAJVUZLGHL-OAHLLOKOSA-N CCC1=C[C@H]2CCc3c(CCN(C1)C2)c1c([nH]3)cccc1 InChI=1S/C19H24N2/c1-2-14-11-15-7-8-19-17(9-10-21(12-14)13-15)16-5-3-4-6-18(16)20-19/h3-6,11,15,20H,2,7-10,12-13H2,1H3/t15-/m1/s1 280.19 21598353 BXGC0048364 Funlioside B C33H54O9 DFVRTHJUFCVHTR-GAMIEDRGSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H54O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h5,17-18,20-30,34-39H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m 594.38 91137610 BXGC0048365 anagyrine C15H20N2O FQEQMASDZFXSJI-JHJVBQTASA-N O=c1cccc2n1C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13-/m1/s1 244.16 5351589 CHEMBL509692 BXGC0048366 n.a C27H22O18 XFEDUHVHOZXTGB-OSDOJVIFSA-N OC[C@H]1O[C@@H](O)[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O InChI=1S/C27H22O18/c28-5-13-21(43-24(38)6-1-9(29)16(33)10(30)2-6)22-23(27(41)42-13)45-26(40)8-4-12(32)18(35)20(37)15(8)14-7(25(39)44-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-37,41H,5H2/t13-,21-,22+,23-,27-/m1/s1 634.08 BXGC0048367 Dracunculifoside G C23H32O13 RSDDEVLSEXCOJJ-BVKYJLIYSA-N CC(O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C23H32O13/c1-11(2)35-21-19(29)18(28)17(27)15(36-21)8-32-22-20(30)23(31,10-34-22)9-33-16(26)6-4-12-3-5-13(24)14(25)7-12/h3-7,11,15,17-22,24-25,27-31H,8-10H2,1-2H3/b6-4+/t15-,17-,18+,19-,20+,21-,22-,23-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 516.18 11827395 BXGC0048368 Cassiarin A C13H11NO2 PEFIRMBVFBVVGZ-UHFFFAOYSA-N CC1=Cc2c3c(O1)cc(O)cc3cc(n2)C InChI=1S/C13H11NO2/c1-7-3-9-5-10(15)6-12-13(9)11(14-7)4-8(2)16-12/h3-6,15H,1-2H3 213.08 CHEMBL596396 BXGC0048369 sibiricose A6 C23H32O15 WTCVROXOIQEIRC-VBFFRYFESA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)(CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22+,23+/m1/s1 [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 548.17 102004866 BXGC0048370 ginkgolide C C20H24O11 AMOGMTLMADGEOQ-WYBIKOHLSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4([C@@H]2O)[C@H](OC3=O)[C@@H]([C@H](C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17?,18?,19-,20-/m1/s1 440.13 17751010 BXGC0048371 n.a C36H56O10 NRKXVXNUZGSEHB-KJSKRPSOSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]2(C)[C@H](O)CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-18(2)19-9-14-36(30(42)43)16-15-33(4)20(25(19)36)7-8-22-32(3)12-11-24(38)35(6,23(32)10-13-34(22,33)5)31(44)46-29-28(41)27(40)26(39)21(17-37)45-29/h19-29,37-41H,1,7-17H2,2-6H3,(H,42,43)/t19-,20+,21+,22+,23+,24+,25+,26+,27-,28+,29-,32+, 648.39 BXGC0048372 dibutyl ether C8H18O DURPTKYDGMDSBL-UHFFFAOYSA-N CCCCOCCCC InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3 1-butoxybutane 130.14 8909 CHEMBL48132 BXGC0048373 Dichrostachine L C36H40O8 LKPWVASVMKRNQW-VUXXZOQTSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C36H40O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-23,29,37,39H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23-,29-,35+,36-/m0/s1 (4aR,8R,8aS)-8-[[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione 600.27 44557282 CHEMBL1077624 BXGC0048374 n.a C24H22O13 NFVIVUKVTBRZJH-UJXSXJPISA-N Oc1ccc(cc1)c1oc2cc(OC(=O)[C@H](OC(=O)[C@H]3O[C@@H](O)[C@@H]([C@H]([C@@H]3O)O)O)C)cc(c2c(=O)c1)O InChI=1S/C24H22O13/c1-9(34-24(33)21-19(29)18(28)20(30)23(32)37-21)22(31)35-12-6-13(26)17-14(27)8-15(36-16(17)7-12)10-2-4-11(25)5-3-10/h2-9,18-21,23,25-26,28-30,32H,1H3/t9-,18+,19+,20-,21+,23-/m1/s1 518.11 BXGC0048375 peurtitol B C15H24BrClO GXPMZNAWQXOPPN-TYJHLQBPSA-N CC(=C[C@@H](C/C(=C/1\CC[C@]([C@H](C1)Cl)(C)Br)/C)O)C InChI=1S/C15H24BrClO/c1-10(2)7-13(18)8-11(3)12-5-6-15(4,16)14(17)9-12/h7,13-14,18H,5-6,8-9H2,1-4H3/b12-11+/t13-,14-,15-/m0/s1 (4R,6E)-6-[(3S,4S)-4-bromo-3-chloro-4-methylcyclohexylidene]-2-methylhept-2-en-4-ol 334.07 3035893 BXGC0048376 nataloe-emodin C15H10O5 WLOSKKPZIOUGFB-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)O InChI=1S/C15H10O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,16-17,19H,1H3 1,2,8-trihydroxy-6-methylanthracene-9,10-dione 270.05 12313148 CHEMBL255703 BXGC0048377 Malonyl ginsenoside Rb2 C56H92O25 FWCWPAUCBWOOGG-HCSCSRTKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([ InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-75-48-44(70)37(63)27(59)21-74-48)25-11-16-55(7)36(25)26(58)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)38(64)28(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)2 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl] 1164.59 14162969 CHEMBL4211786 BXGC0048378 cytochalasin H C30H39NO5 NAEWXXDGBKTIMN-PQOXNSRFSA-N CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C[C@H](C/C=C/[C@@H]2C31C(=N[C@H]([C@@H]3[C@H](C)C(=C)[C@H]2O)Cc1ccccc1)O)C InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14+/t18-,19+,23-,24-,25+,26-,27+,29+,30?/m0/s1 493.28 6434468 BXGC0048379 camptothecin C20H16N2O4 OSVOWNIXMSYPLB-FQEVSTJZSA-N CC[C@@]1(O)C(=O)OCc2c1cc1Cc3c(n1c2=O)cc1c(n3)cccc1 InChI=1S/C20H16N2O4/c1-2-20(25)14-8-12-9-16-17(7-11-5-3-4-6-15(11)21-16)22(12)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 348.11 6610322 CHEMBL228078 BXGC0048380 n.a C26H26O12 QDPWYLHHTYIKLU-BKBOFEOXSA-O OC[C@H]1O[C@@H](OC2=C(Oc3c4c2cc(C)[o+]c4cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H26O12/c1-10-4-13-19-14(35-10)7-12(28)8-15(19)36-24(11-5-16(33-2)20(29)17(6-11)34-3)25(13)38-26-23(32)22(31)21(30)18(9-27)37-26/h4-8,18,21-23,26-27,30-32H,9H2,1-3H3,(H-,28,29)/p+1/t18-,21-,22+,23-,26+/m1/s1 532.16 BXGC0048381 n.a C27H32O6 KTAQQSUPNZAWEY-XDHUDOTRSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1OC)O)C[C@@H](C(=C)C)CC=C(C)C InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24-/m0/s1 (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 452.22 60039901 BXGC0048382 Croomionidine C24H42N2 ZTDNKQJEIFATQN-RWLLNJPESA-N CNC1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3CCC2[C@@H](N(C)C)C)C)C1)C InChI=1S/C24H42N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22,25H,8-15H2,1-6H3/t16-,18?,19-,20?,21?,22?,23-,24+/m0/s1 (8S,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine 358.33 5316134 BXGC0048383 3,4-dihydro-8-hydroxy-6-methoxy-(3r)-propyl-isocoumarin C13H16O4 RYPQHAKCQSXFGH-SECBINFHSA-N CCC[C@H]1OC(=O)c2c(C1)cc(cc2O)OC InChI=1S/C13H16O4/c1-3-4-9-5-8-6-10(16-2)7-11(14)12(8)13(15)17-9/h6-7,9,14H,3-5H2,1-2H3/t9-/m1/s1 (3R)-8-hydroxy-6-methoxy-3-propyl-3,4-dihydroisochromen-1-one 236.1 15391028 CHEMBL467191 BXGC0048384 n.a C15H16O9 HDYUEHXEDUUCGQ-WEVZDULTSA-N OC[C@H]1O[C@@H](Oc2ccc(c3c2ccc(=O)o3)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C15H16O9/c16-5-9-11(19)12(20)13(21)15(23-9)22-8-3-2-7(17)14-6(8)1-4-10(18)24-14/h1-4,9,11-13,15-17,19-21H,5H2/t9-,11+,12+,13-,15-/m1/s1 340.08 BXGC0048385 3-O-(2'E ,4'E-decadienoyl)-20-O-acetylingenol C32H44O7 SYXKKJDQNXPUSI-OJHJWTESSA-N CCCCC/C=C/C=C/C(=O)O[C@H]1C(=CC23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)C)C InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23+,24-,26+,27-,29+,31?,32+/m1/s1 540.31 102004598 BXGC0048386 Alpha-Tocoquinone C29H50O3 LTVDFSLWFKLJDQ-IEOSBIPESA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione 446.38 2734086 VTQ 50041386 CHEMBL1223852 BXGC0048387 Bitexlactam A C22H35NO4 LTVWDGPECBUWSM-UJHQHGQKSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCC1=CCN=C1O InChI=1S/C22H35NO4/c1-14-13-17(27-15(2)24)18-20(3,4)9-6-10-21(18,5)22(14,26)11-7-16-8-12-23-19(16)25/h8,14,17-18,26H,6-7,9-13H2,1-5H3,(H,23,25)/t14-,17-,18+,21+,22-/m1/s1 [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-1,2-dihydropyrrol-4-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate 377.26 21609581 BXGC0048388 n.a C39H64O14 OHOKNIJIKKEEJI-OEFWEKAOSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H64O14/c1-18(17-49-35-33(46)31(44)29(42)26(15-40)51-35)7-12-39(48)19(2)28-25(53-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)50-36-34(47)32(45)30(43)27(16-41)52-36/h5,18-19,21-36,40-48H,6-17H2,1-4H3/t18-,19-,21-,22+,23-,24-,25-, 756.43 BXGC0048389 Catechin C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N Oc1cc2OC(c3ccc(c(c3)O)O)C(Cc2c(c1)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 290.08 1203 CHEMBL206452 BXGC0048390 Methyl sec-butyl ketone C6H12O UIHCLUNTQKBZGK-RXMQYKEDSA-N CC[C@H](C(=O)C)C InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3/t5-/m1/s1 (3R)-3-methylpentan-2-one 100.09 6999802 BXGC0048391 n.a C21H20O6 ZIDJFMZHWCAFPM-AWEZNQCLSA-N COc1cc(O)cc2c1C(=O)[C@@H](CO2)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C21H20O6/c1-21(2)7-6-13-15(27-21)5-4-12(19(13)23)14-10-26-17-9-11(22)8-16(25-3)18(17)20(14)24/h4-9,14,22-23H,10H2,1-3H3/t14-/m0/s1 368.13 BXGC0048392 n.a C16H18O6 SAIWRXJZCXKHCP-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC(C(=O)O)(C)C)oc(=O)cc2 InChI=1S/C16H18O6/c1-16(2,15(18)19)8-10-12(21-4)7-11(20-3)9-5-6-13(17)22-14(9)10/h5-7H,8H2,1-4H3,(H,18,19) 306.11 15609900 CHEMBL3426661 BXGC0048393 2-dodecyl-1-methylquinolin-4-one C22H33NO URTNWZJTIJSNON-UHFFFAOYSA-N CCCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2 InChI=1S/C22H33NO/c1-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23(19)2/h13-14,16-18H,3-12,15H2,1-2H3 2-dodecyl-1-methylquinolin-4-one 327.26 5319601 BXGC0048394 Hyacinthin C30H26O13 QAOBEOXFSUJDJL-RYHKZSCWSA-O Oc1ccc(cc1)C=CC(=[O+]CC1O[C@@H](Oc2cc3c(oc2c2ccc(c(c2)O)O)cc(cc3=O)O)C(C([C@@H]1O)O)O)O InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24?,26-,27?,28?,30-/m1/s1 [(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate 595.15 44256744 BXGC0048395 (2R)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-2,3-Dihydrochromen-4-One C15H12O7 CXQWRCVTCMQVQX-YSSOQSIOSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)C(C(=O)c2c(c1)O)O InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14?,15-/m1/s1 (2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 10185 CHEMBL1492383 BXGC0048396 Ligudentatin B C16H20O3 RZRWYTLNQXCLOT-LLVKDONJSA-N CCOC(=O)c1cc(O)cc2c1C[C@@H](CC2)C(=C)C InChI=1S/C16H20O3/c1-4-19-16(18)15-9-13(17)7-12-6-5-11(10(2)3)8-14(12)15/h7,9,11,17H,2,4-6,8H2,1,3H3/t11-/m1/s1 ethyl (7R)-3-hydroxy-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate 260.14 10491586 BXGC0048397 n.a C8H10O4 HLFIPASKZAVILY-VHOZIDCHSA-N O/C(=C\C(=O)C)/C(=C/C(=O)C)/O InChI=1S/C8H10O4/c1-5(9)3-7(11)8(12)4-6(2)10/h3-4,11-12H,1-2H3/b7-3-,8-4- (3Z,5Z)-4,5-dihydroxyocta-3,5-diene-2,7-dione 170.06 5367917 BXGC0048398 Panaxadiol C30H52O3 PVLHOJXLNBFHDX-JVHPXEDNSA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C(C3CC[C@]2([C@]2(C1[C@H](CC2)[C@]1(C)CCCC(O1)(C)C)C)C)(C)C)O InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21?,22+,23-,24?,27-,28+,29+,30-/m0/s1 (3S,8R,9R,10R,12R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 460.39 10072981 BXGC0048399 nordicentrine C19H19NO4 YNWJEUJZYKLCJG-CYBMUJFWSA-N COc1cc2c(cc1OC)C[C@@H]1c3c2c2OCOc2cc3CCN1 InChI=1S/C19H19NO4/c1-21-14-7-11-5-13-17-10(3-4-20-13)6-16-19(24-9-23-16)18(17)12(11)8-15(14)22-2/h6-8,13,20H,3-5,9H2,1-2H3/t13-/m1/s1 325.13 10336429 CHEMBL518744 BXGC0048400 n.a C30H36O7 BTDKFPKJPIGYFD-ZDUHKQCDSA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)C[C@H](C(O1)(C)C)O)/CCC=C(C)C InChI=1S/C30H36O7/c1-16(2)7-6-8-17(3)9-10-19-18(11-12-21(31)28(19)34)23-14-22(32)27-25(36-23)15-24-20(29(27)35)13-26(33)30(4,5)37-24/h7,9,11-12,15,23,26,31,33-35H,6,8,10,13-14H2,1-5H3/b17-9+/t23-,26+/m0/s1 508.25 BXGC0048401 hyuganoside IV C20H28O11 DAVXSVGAHCHFQB-GIDDHENUSA-N OC[C@H]1O[C@@H](Oc2c(CCC(=O)O)ccc3c2[C@H](O)[C@@H](O3)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O11/c1-20(2,28)18-14(25)12-9(29-18)5-3-8(4-6-11(22)23)17(12)31-19-16(27)15(26)13(24)10(7-21)30-19/h3,5,10,13-16,18-19,21,24-28H,4,6-7H2,1-2H3,(H,22,23)/t10-,13-,14+,15+,16-,18-,19+/m1/s1 3-[(2R,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid 444.16 11351264 BXGC0048402 Vibsanin R C25H36O4 CZECWCCJJGKHQY-HFHNTLNYSA-N OC/C/1=C/C[C@](C)(C/C=C/C(=C)C)/C=C/[C@H]([C@]2([C@H](CC1)O2)C)OC(=O)C=C(C)C InChI=1S/C25H36O4/c1-18(2)8-7-13-24(5)14-11-20(17-26)9-10-22-25(6,29-22)21(12-15-24)28-23(27)16-19(3)4/h7-8,11-12,15-16,21-22,26H,1,9-10,13-14,17H2,2-6H3/b8-7+,15-12+,20-11+/t21-,22+,24+,25+/m1/s1 [(1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7,11-dimethyl-7-[(2E)-4-methylpenta-2,4-dienyl]-12-oxabicyclo[9.1.0]dodeca-4,8-dien-10-yl] 3-methylbut-2-enoate 400.26 11258097 CHEMBL511651 BXGC0048403 Cucurbitacin E C32H44O8 NDYMQXYDSVBNLL-GPIPDBLZSA-M CC(=O)OC(/C=C/C(=O)[C@@](C1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1(C2CC=C2C1C=C([O-])C(=O)C2(C)C)C)C)(O)C)(C)C InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/p-1/b13-12+/t19?,21-,22?,25?,29+,30-,31+,32+/m1/s1 (9R,13R,14S,16R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-2-olate 555.3 25245182 BXGC0048404 Androstane-3,7,17-trione C19H26O3 FJZKBPUBWKYMHG-ZBKHRRJXSA-N O=C1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13+,14+,17+,18+,19+/m1/s1 (5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione 302.19 11266632 BXGC0048405 Germanicane C30H52 VCNKUCWWHVTTBY-UFBHZMJMSA-N CC1(C)CC[C@]2([C@H](C1)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24-,27-,28+,29-,30-/m1/s1 (4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene 412.41 12306152 BXGC0048406 23-Hydroxyursolic Acid C30H48O4 NZCULBURCGAPSF-PQWKYGPVSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 472.36 14136881 50250341 CHEMBL523622 BXGC0048407 3,5,7-Trimethoxyflavone C18H16O5 CBTHKWVPSIGKMI-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccccc1 InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3 3,5,7-trimethoxy-2-phenylchromen-4-one 312.1 117900 50049384 CHEMBL75772 BXGC0048408 2-cyanoacetamide C3H4N2O DGJMPUGMZIKDRO-UHFFFAOYSA-N OC(=N)CC#N InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6) 2-cyanoacetamide 84.03 7898 50428735 CHEMBL2333142 BXGC0048409 emestrin C27H22N2O10S2 UWWYWUMDYAWTKK-YITDFDIYSA-N COc1ccc2cc1Oc1cc(ccc1O)[C@H](O)[C@]13SS[C@@]4(N([C@@H]5[C@@H](OC2=O)C=COC=C5[C@H]4O)C3=O)C(=O)N1C InChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-8-7-17-20(14)29(27)25(35)26(28,40-41-27)21(31)12-3-5-15(30)18(9-12)38-19-10-13(23(33)39-17)4-6-16(19)36-2/h3-11,17,20-22,30-32H,1-2H3/t17-,20-,21-,22+,26+,27+/m0/s1 598.07 11758256 BXGC0048410 Cucurbitoside E C24H28O12 ZYCZHHASOZFWOQ-JALRXJJFSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1ccccc1 InChI=1S/C24H28O12/c25-10-16-17(27)18(28)19(22(35-16)34-15-8-6-14(26)7-9-15)36-23-20(29)24(31,12-33-23)11-32-21(30)13-4-2-1-3-5-13/h1-9,16-20,22-23,25-29,31H,10-12H2/t16-,17-,18+,19-,20+,22-,23+,24-/m1/s1 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl benzoate 508.16 11283569 BXGC0048411 (2S,3S)-3-Hydroxy-5-Oxooxolane-2,3-Dicarboxylic Acid C6H6O7 PFHZIWAVXDSFTB-CVYQJGLWSA-N O=C1O[C@@H]([C@](C1)(O)C(=O)O)C(=O)O InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/t3-,6+/m1/s1 (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid 190.01 9991606 50394667 CHEMBL2165253 BXGC0048412 n.a C6H6O7 PFHZIWAVXDSFTB-CVYQJGLWSA-L O=C1O[C@@H]([C@](C1)(O)C(=O)[O-])C(=O)[O-] InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/p-2/t3-,6+/m1/s1 188 BXGC0048413 gephyromycin C19H18O8 NGVFPCWSVDEXDQ-RHQZKXFESA-N O=C1C[C@]2(C)C[C@@]3([C@@]1(O)[C@@]1(O2)C(=O)c2cccc(c2C(=O)[C@@]1(CC3)O)O)O InChI=1S/C19H18O8/c1-15-7-11(21)18(26)16(24,8-15)5-6-17(25)14(23)12-9(3-2-4-10(12)20)13(22)19(17,18)27-15/h2-4,20,24-26H,5-8H2,1H3/t15-,16+,17-,18-,19-/m1/s1 374.1 11303332 BXGC0048414 n.a C27H43NO AIULLGYNXDNVAU-WFEQYKLRSA-N O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]24[C@H]3CC[C@@H]4[C@H]([C@@H]3N(C2)C[C@H](C)CC3)C)C1)C InChI=1S/C27H43NO/c1-17-4-9-25-18(2)22-7-8-24-21-6-5-19-14-20(29)10-12-26(19,3)23(21)11-13-27(22,24)16-28(25)15-17/h5,17-18,20-25,29H,4,6-16H2,1-3H3/t17-,18-,20+,21+,22-,23-,24+,25-,26+,27+/m1/s1 397.33 BXGC0048415 Matairesinoside C26H32O11 AAGCATAPYOEULE-ZQJJHTFWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@H]2C(=O)OC[C@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-33-19-9-13(3-5-17(19)28)7-15-12-35-25(32)16(15)8-14-4-6-18(20(10-14)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21-,22-,23+,24-,26-/m1/s1 (3S,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 520.19 11432381 CHEMBL520065 BXGC0048416 n.a C42H48O20 VYHPVWWZJQNHHU-WKMWPIRLSA-N OCc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O[C@]2(CO)O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H]([C@H]([C@@H]2O)O)OC(=O)c2ccccc2)CO)ccc1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H48O20/c1-21-30(47)32(49)34(51)40(56-21)57-26-14-12-22(16-25(26)17-43)13-15-29(46)59-37-31(48)27(18-44)61-42(37,20-45)62-41-35(52)33(50)36(60-39(54)24-10-6-3-7-11-24)28(58-41)19-55-38(53)23-8-4-2-5-9-23/h2-16,21,27-28,30-37,40-41,43-45,47-52H, 872.27 BXGC0048417 n.a C27H26O18 HOBGKKKKTCVFCG-DHXRUBMTSA-N OC[C@H]1O[C@@H](Oc2c(O)cc(cc2O)COC(=O)c2ccc(c(c2Oc2c(cc(c(c2O)O)O)C(=O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H26O18/c28-6-15-18(35)19(36)21(38)27(43-15)45-24-13(31)3-8(4-14(24)32)7-42-26(41)9-1-2-11(29)17(34)22(9)44-23-10(25(39)40)5-12(30)16(33)20(23)37/h1-5,15,18-19,21,27-38H,6-7H2,(H,39,40)/t15-,18-,19+,21-,27+/m1/s1 638.11 BXGC0048418 5-(1-(glucopyranosyloxymethyl)ethenyl)-2-methyl-2-cyclohexen-1-one C44H70O17 XTGHTMMHUVFPBQ-DXADMYJTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@@H](CO2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H70O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(60-40-36(53)34(51)33(50)28(15-45)57-40)37(31(48)20(3)56-41)59-39-35(52)32(49)26(47)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3 870.46 21630001 BXGC0048419 Demethylbellidifolin C13H8O6 MPXAWSABMVLIBU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H 1,3,5,8-tetrahydroxyxanthen-9-one 260.03 5281626 50155426 CHEMBL184574 BXGC0048420 Cornusiin B C48H30O30 IBUZLJOVINHPCM-UHFFFAOYSA-N O=CC(C(C1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OCC1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O InChI=1S/C48H30O30/c49-8-24(74-48(71)15-6-20(54)32(60)37(65)38(15)73-23-7-14-28-27-13(46(69)78-42(28)34(23)62)5-21(55)33(61)41(27)77-47(14)70)40(76-43(66)10-1-16(50)29(57)17(51)2-10)39-22(56)9-72-44(67)11-3-18(52)30(58)35(63)25(11)26-12(45(68)75-39)4-19(5 1086.08 16131156 BXGC0048421 120728-10-1 C10H17NO4 ROVVUKFHORPDSM-UHFFFAOYSA-N OC(=NC1(CCC1)C(=O)O)OC(C)(C)C InChI=1S/C10H17NO4/c1-9(2,3)15-8(14)11-10(7(12)13)5-4-6-10/h4-6H2,1-3H3,(H,11,14)(H,12,13) 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid 215.12 1512646 BXGC0048422 Massonivesinol C20H30O8 NUMDNVCHZUJORS-WUEDQHCVSA-N COC1CC(CCC1O)C[C@@]1(O)COC([C@@]1(O)CO)c1ccc(c(c1)OC)O InChI=1S/C20H30O8/c1-26-16-7-12(3-5-14(16)22)9-19(24)11-28-18(20(19,25)10-21)13-4-6-15(23)17(8-13)27-2/h4,6,8,12,14,16,18,21-25H,3,5,7,9-11H2,1-2H3/t12?,14?,16?,18?,19-,20+/m1/s1 (3S,4R)-4-[(4-hydroxy-3-methoxycyclohexyl)methyl]-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolane-3,4-diol 398.19 5319298 BXGC0048423 [(2R,3S,4R,5R)-5-(4-Amino-2-Oxopyrimidin-1-Yl)-4-Hydroxy-2-(Hydroxymethyl)Oxolan-3-Yl] Dihydrogen Phosphate C9H14N3O8P UOOOPKANIPLQPU-XVFCMESISA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1ccc(=N)nc1O InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate 323.05 66535 DB01961 C3P 50233301 CHEMBL258728 BXGC0048424 n.a C33H58O14 FFNKWGDJJWEKHP-FMKZKNMPSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)C(C)C)O)CO)O[C@@H]([C@H]([C@@H]1OC(=O)CC(C)C)O)CO InChI=1S/C33H58O14/c1-6-7-8-9-10-11-12-13-14-15-24(37)43-29-28(44-25(38)16-20(2)3)26(39)22(17-34)42-32(29)47-33(19-36)30(45-31(41)21(4)5)27(40)23(18-35)46-33/h20-23,26-30,32,34-36,39-40H,6-19H2,1-5H3/t22-,23-,26-,27-,28+,29+,30+,32-,33+/m1/s1 678.38 BXGC0048425 Kudinoside F C48H80O16 UFLWSYTUCPDOPK-HTMHQPILSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@H](O)C3=C4C(CC[C@@]23C)[C@H](C)[C@@H]([C@H]([C@@]4(C)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H80O16/c1-20-21(2)24-11-15-47(9)32(31(24)48(10,58)22(20)3)25(50)17-29-45(7)14-13-30(44(5,6)28(45)12-16-46(29,47)8)62-43-40(64-41-37(56)35(54)33(52)23(4)60-41)39(26(51)19-59-43)63-42-38(57)36(55)34(53)27(18-49)61-42/h20-30,33-43,49-58H,11-19H2, (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,13S,14bR)-12,13-dihydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,13,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymeth 912.54 11968679 BXGC0048426 Artemisia alcohol C10H18O WPPVSYVQAKQNJK-SECBINFHSA-N C=CC([C@@H](C=C(C)C)O)(C)C InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3/t9-/m1/s1 (4R)-3,3,6-trimethylhepta-1,5-dien-4-ol 154.14 10898915 BXGC0048427 pelagiomicin A C20H21N3O6 SFUOAUKIPVZJLK-QGZVFWFLSA-N COc1ccc(c2c1nc1c(n2)cccc1C(=O)O)COC(=O)[C@H](C(O)(C)C)N InChI=1S/C20H21N3O6/c1-20(2,27)17(21)19(26)29-9-10-7-8-13(28-3)16-14(10)22-12-6-4-5-11(18(24)25)15(12)23-16/h4-8,17,27H,9,21H2,1-3H3,(H,24,25)/t17-/m1/s1 6-[[(2S)-2-amino-3-hydroxy-3-methylbutanoyl]oxymethyl]-9-methoxyphenazine-1-carboxylic acid 399.14 3075266 BXGC0048428 n.a C20H29NO LSWADFLHCRYURF-WXYFSRDHSA-N CC#CC#CC/C=C\CCCCC/C=C/C(=NCC(C)C)O InChI=1S/C20H29NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h9-10,16-17,19H,8,11-15,18H2,1-3H3,(H,21,22)/b10-9-,17-16+ (2E,9Z)-N-(2-methylpropyl)hexadeca-2,9-dien-12,14-diynamide 299.22 14259842 BXGC0048429 bruceajavanin A C34H48O7 ZTCBOAIWPIKLEJ-DAMXAWHRSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@@H]1C[C@@H](O[C@@H]1OC(=O)C)[C@@H]1OC1(C)C)(C)C=CC(=O)C2(C)C InChI=1S/C34H48O7/c1-18(35)38-27-17-25-30(3,4)26(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,27)9)20-16-22(28-31(5,6)41-28)40-29(20)39-19(2)36/h11,13,15,20-22,24-25,27-29H,10,12,14,16-17H2,1-9H3/t20-,21-,22+,24+,25-,27+,28-,29-,32-,33+,34-/m0/s1 [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 568.34 10030889 BXGC0048430 n.a C41H28O27 KBZKILXBWBDWAU-OTRJOQGQSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-5 952.08 10033841 BXGC0048431 n.a C17H14N2O QJCXIVBLEONWOC-UHFFFAOYSA-N O=C1Cc2ccccc2N(c2c1[nH]c1c2cccc1)C InChI=1S/C17H14N2O/c1-19-14-9-5-2-6-11(14)10-15(20)16-17(19)12-7-3-4-8-13(12)18-16/h2-9,18H,10H2,1H3 5-methyl-10,12-dihydroindolo[3,2-b][1]benzazepin-11-one 262.11 10611504 BXGC0048432 Lobophytolide C20H28O3 YOAADYNXXZGBQN-MKSAAGMNSA-N C/C/1=C\C[C@H]2[C@@H](OC(=O)C2=C)C[C@]2([C@H](CC/C(=C/CC1)/C)O2)C InChI=1S/C20H28O3/c1-13-6-5-7-14(2)9-11-18-20(4,23-18)12-17-16(10-8-13)15(3)19(21)22-17/h7-8,16-18H,3,5-6,9-12H2,1-2,4H3/b13-8+,14-7+/t16-,17+,18+,20+/m1/s1 316.2 23425511 CHEMBL465022 BXGC0048433 n.a C27H26N2O5 YOBFMHSMJZZTDC-FQEVSTJZSA-N COc1cc2CCN([C@H](c2c2c1Oc1cc3CCN=C(c3cc1O2)O)Cc1ccc(cc1)O)C InChI=1S/C27H26N2O5/c1-29-10-8-17-13-23(32-2)25-26(24(17)20(29)11-15-3-5-18(30)6-4-15)34-22-14-19-16(12-21(22)33-25)7-9-28-27(19)31/h3-6,12-14,20,30H,7-11H2,1-2H3,(H,28,31)/t20-/m0/s1 458.18 BXGC0048434 Aristoloterpenate-Ii C31H29NO7 XJBILGKCOVAJTM-AJNUOSSRSA-N O=C/C/1=C\[C@@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1)N(=O)=O InChI=1S/C31H29NO7/c1-19-7-5-9-20(2)13-23(14-21(17-33)10-6-8-19)39-31(34)25-16-27-30(38-18-37-27)29-24-12-4-3-11-22(24)15-26(28(25)29)32(35)36/h3-4,8-9,11-12,14-17,23H,5-7,10,13,18H2,1-2H3/b19-8+,20-9+,21-14-/t23-/m1/s1 [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate 527.19 10346826 CHEMBL463405 BXGC0048435 n.a C30H48O7 QVLUGJREHBIRPE-AJHJCROPSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@@H]1CC[C@@]1([C@H]2C[C@H](C2=C[C@@](CC[C@@]12C)(CC[C@@H](C(=O)C)C)C(=O)O)O)C)C InChI=1S/C30H48O7/c1-17(18(2)32)7-10-30(25(36)37)12-11-28(5)19(14-30)20(33)13-23-26(3)15-21(34)24(35)27(4,16-31)22(26)8-9-29(23,28)6/h14,17,20-24,31,33-35H,7-13,15-16H2,1-6H3,(H,36,37)/t17-,20+,21+,22-,23-,24-,26-,27-,28+,29+,30-/m0/s1 520.34 BXGC0048436 Costunolide C15H20O2 HRYLQFBHBWLLLL-XOUVJIAUSA-N C/C/1=C\[C@H]2OC(=O)C(=C)C2CC/C(=C/CC1)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13?,14-/m1/s1 (6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 232.15 5316108 BXGC0048437 9-Hydroxygorgosterol C30H50O2 HYRNWGONSDDKQI-ZECYIJTBSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@]2(O)CC[C@]2([C@H]3CC[C@@H]2[C@@H]([C@H]2C[C@]2(C)[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C30H50O2/c1-18(2)20(4)28(6)17-26(28)19(3)23-10-11-24-25-9-8-21-16-22(31)12-13-29(21,7)30(25,32)15-14-27(23,24)5/h8,18-20,22-26,31-32H,9-17H2,1-7H3/t19-,20+,22-,23+,24-,25-,26+,27+,28+,29-,30+/m0/s1 (3S,8S,9R,10S,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,9-diol 442.38 11812281 BXGC0048438 Javanicoside K C34H48O17 IGJZDFGUTCEARG-XGNAMUGYSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(O)(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H48O17/c1-12-7-15(48-29-21(39)20(38)19(37)16(10-35)49-29)26(41)32(5)14(12)9-17-33-11-47-34(30(44)46-6,27(42)22(40)24(32)33)25(33)23(28(43)50-17)51-18(36)8-13(2)31(3,4)45/h7-8,14-17,19-27,29,35,37-42,45H,9-11H2,1-6H3/b13-8+/t14-,15-,16+,17+,19+ 728.29 11479645 BXGC0048439 n.a C15H20O2 CEDQTRQWBOXWOT-HFAKWTLXSA-N O=C1C[C@@H](C)[C@]2(C(=C1)C(=O)C[C@H](C2)C(=C)C)C InChI=1S/C15H20O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11H,1,5-6,8H2,2-4H3/t10-,11-,15+/m1/s1 (3S,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione 232.15 72715093 CHEMBL2398792 BXGC0048440 n.a C44H52N8O10 HESKXMPGUHYWGA-ZVQOTRPXSA-N CC[C@H]1N=C(O)[C@@H](N=C(c2ncccc2O)O)[C@H](C)OC(=O)[C@@H](N=C([C@@H]2N(C(=O)[C@@H](N=C([C@@H]3N(C1=O)CCC3)O)Cc1ccc(cc1)N(C)C)CCC(=O)C2)O)c1ccccc1 InChI=1S/C44H52N8O10/c1-5-30-42(59)51-21-10-13-32(51)38(55)47-31(23-26-15-17-28(18-16-26)50(3)4)43(60)52-22-19-29(53)24-33(52)39(56)49-36(27-11-7-6-8-12-27)44(61)62-25(2)35(40(57)46-30)48-41(58)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25,30-33,35-36,54H 852.38 BXGC0048441 2,8-Dimethyl-5-acetyl-bicyclo[5,3,0] decadiene-1,8 C14H20O RLXMQOKUFPBVGV-UHFFFAOYSA-N CC(=O)C1CCC(=C2C(C1)C(=CC2)C)C InChI=1S/C14H20O/c1-9-4-6-12(11(3)15)8-14-10(2)5-7-13(9)14/h5,12,14H,4,6-8H2,1-3H3 1-(3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone 204.15 5316877 BXGC0048442 Sucrose benzoate C19H26O12 SYDJVRWZOWPNNO-OVUASUNJSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(COC(=O)c1ccccc1)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O12/c20-6-10-12(22)14(24)15(25)18(29-10)31-19(16(26)13(23)11(7-21)30-19)8-28-17(27)9-4-2-1-3-5-9/h1-5,10-16,18,20-26H,6-8H2/t10-,11-,12-,13-,14+,15-,16+,18-,19+/m1/s1 [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl benzoate 446.14 10225582 BXGC0048443 Elixene C15H24 BQSLMQNYHVFRDT-UHFFFAOYSA-N C=CC1(C)CCC(=C(C)C)CC1C(=C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3 1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane 204.19 94254 BXGC0048444 (2-Methoxyethyl)benzene C9H12O CQLYXIUHVFRXLT-UHFFFAOYSA-N COCCc1ccccc1 InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 2-methoxyethylbenzene 136.09 19089 BXGC0048445 n.a C15H21N3O10S3 GBKBBXIMFKWXGE-QXRSLXQMSA-N CO[C@@]1(N=C(CCC[C@@H](C(=O)O)N)O)C(=O)N2[C@H]1SCC(=C2C(=O)O)CSS(=O)(=O)O InChI=1S/C15H21N3O10S3/c1-28-15(17-9(19)4-2-3-8(16)11(20)21)13(24)18-10(12(22)23)7(5-29-14(15)18)6-30-31(25,26)27/h8,14H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,25,26,27)/t8-,14-,15-/m0/s1 499.04 BXGC0048446 460345-19-1 C25H26O6 OSBZFMNNBJVPHM-UHFFFAOYSA-N C=CC(c1cc(c(cc1O)O)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O)(C)C InChI=1S/C25H26O6/c1-6-25(4,5)16-9-15(18(27)10-19(16)28)22-12-21(30)23-20(29)11-17(26)14(24(23)31-22)8-7-13(2)3/h6-7,9-12,26-29H,1,8H2,2-5H3 2-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one 422.17 10002345 BXGC0048447 Putranjivain A C47H36O31 KPCDAXWKXZQJKU-BLALAFMOSA-N O=C(c1cc(O)c(c(c1)O)O)OC1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC4C1OC(=O)c1cc(O)c(c5c1[C@H]1C6(C(=O)OC24)CC24[C@@]1(C(O5)([C@]4(OC1([C@H]6O2)OC[C@@H](C1O)O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C47H36O31/c48-13-1-9(2-14(49)23(13)54)35(61)75-39-32-31-29(19(71-39)7-69-36(62)10-3-15(50)24(55)27(58)20(10)21-11(37(63)72-31)4-16(51)25(56)28(21)59)74-41(65)42-8-43-45(66)33(42)22-12(38(64)73-32)5-17(52)26(57)30(22)76-47(45,68)46(43,67)78-44(40( 1096.12 460509 BXGC0048448 phenylpyruvate C9H8O3 DEDGUGJNLNLJSR-VURMDHGXSA-N O/C(=C\c1ccccc1)/C(=O)O InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/b8-6- (Z)-2-hydroxy-3-phenylprop-2-enoic acid 164.05 641637 BXGC0048449 5,6-Dihydroxy-7-Methoxy-2-Methylchromen-4-One C11H10O5 PJUGYRBTUWDWFG-UHFFFAOYSA-N COc1cc2oc(C)cc(=O)c2c(c1O)O InChI=1S/C11H10O5/c1-5-3-6(12)9-7(16-5)4-8(15-2)10(13)11(9)14/h3-4,13-14H,1-2H3 5,6-dihydroxy-7-methoxy-2-methylchromen-4-one 222.05 52918156 50338665 CHEMBL1684146 BXGC0048450 7beta-OH-Epia C19H30O3 VFPMCLQMAUVEHD-UCPSWNCLSA-N O[C@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O)C InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1 (3S,5R,7S,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one 306.22 9836181 BXGC0048451 n.a C19H21NO5 IEDBNTAKVGBZEP-YVMONPNESA-N COc1cc(/C=C\C(=NCCc2ccc(cc2)O)O)cc(c1O)OC InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/b8-5- (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 343.14 52937894 BXGC0048452 Tetradecene C14H28 OBDUMNZXAIUUTH-UHFFFAOYSA-N CCCCCCCCCCCC=CC InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3,5H,4,6-14H2,1-2H3 tetradec-2-ene 196.22 33650 BXGC0048453 Broussonin C C20H24O3 CMOZGCJOTGLPKO-UHFFFAOYSA-N CC(=CCc1cc(CCCc2ccc(cc2O)O)ccc1O)C InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3 4-[3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propyl]benzene-1,3-diol 312.17 442289 50254430 CHEMBL468906 BXGC0048454 5'-Prenyllicodione C20H20O5 VAWLLIOUAFRMHN-UHFFFAOYSA-N CC(=CCc1cc(C(=O)CC(=O)c2ccc(cc2)O)c(cc1O)O)C InChI=1S/C20H20O5/c1-12(2)3-4-14-9-16(20(25)11-18(14)23)19(24)10-17(22)13-5-7-15(21)8-6-13/h3,5-9,11,21,23,25H,4,10H2,1-2H3 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,3-dione 340.13 15742117 BXGC0048455 genkwadaphnin C34H34O10 QKMXESBAFIKRAD-MGAVNPOISA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 InChI=1S/C34H34O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,38-39H,1,16H2,2-4H3/t19-,22-,23+,25-,26+,27-,29-,30+,31-,32+, 602.22 73351913 CHEMBL2376816 BXGC0048456 Desmrthyl-bruceantinoside A C33H44O16 QKJUIIHWGAGPPI-XGTKCANKSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(C)C)\C)(OC4)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H44O16/c1-11(2)12(3)6-18(35)49-24-26-32-10-45-33(26,30(43)44)27(41)23(40)25(32)31(5)8-15(19(36)13(4)14(31)7-17(32)48-28(24)42)46-29-22(39)21(38)20(37)16(9-34)47-29/h6,8,11,13-14,16-17,20-27,29,34,37-41H,7,9-10H2,1-5H3,(H,43,44)/b12-6+/t13-,14- 696.26 21606955 BXGC0048457 n.a C65H106O33 BWHDJMVOVMSAKY-LDYBCBPOSA-N OC[C@H]1O[C@@H](CC[C@H]2O[C@@H](OC[C@H]3O[C@@H](O[C@H]4[C@@H](O)C[C@]5([C@@H](C4(CO)CO)CC[C@@]4([C@@H]5CC=C5[C@@]4(C)C[C@@H]([C@@]4([C@H]5CC(C)(C)CC4)C(=O)O[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O[C@@H]4OC[C@H]([C@@H]([C@H]4 InChI=1S/C65H106O33/c1-24-51(95-55-47(83)37(73)28(70)19-88-55)46(82)50(86)56(91-24)96-52-38(74)29(71)20-89-58(52)98-59(87)65-14-13-60(2,3)15-26(65)25-7-10-34-61(4)16-27(69)53(64(22-67,23-68)35(61)11-12-62(34,5)63(25,6)17-36(65)72)97-57-49(85)45(81)42(78)3 1414.66 BXGC0048458 Astragalin 2''-O-Gallate C28H24O15 UWIQWJHBYRTKAL-KQOASZHBSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2/t18-,21-,23+,26-,28+/m1/s1 [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 600.11 5488619 50004199 CHEMBL444191 BXGC0048459 (6aS)-4-Methoxy-2,3,6abeta,9abeta-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-1,11-dione C17H12O6 OQIQSTLJSLGHID-RBHXEPJQSA-N COc1cc2O[C@H]3[C@@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3 InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m1/s1 312.06 15558489 BXGC0048460 16beta-Acetyloxy-14,15beta-epoxy-3beta-(7-carboxyheptanoyloxy)-5beta-bufa-20,22-dienolide C34H46O9 WNMNOTRKSZQFML-NDESRDLBSA-N OC(=O)CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C34H46O9/c1-20(35)41-30-29(21-10-13-27(38)40-19-21)33(3)17-15-24-25(34(33)31(30)43-34)12-11-22-18-23(14-16-32(22,24)2)42-28(39)9-7-5-4-6-8-26(36)37/h10,13,19,22-25,29-31H,4-9,11-12,14-18H2,1-3H3,(H,36,37)/t22-,23+,24+,25-,29+,30-,31-,32+,33-,34-/ 598.31 70697081 CHEMBL2069019 BXGC0048461 Anemarrhenasaponin-I C39H66O14 ZNTKLBZCLHHWHW-FIOFXXAFSA-N OC[C@H]1O[C@@H](O[C@H]2CCC3([C@@H](C2)CCC2C3CCC3(C2C(O)C2C3C(C)C(O2)(O)CCC(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H66O14/c1-17(2)8-13-39(48)18(3)25-33(53-39)29(44)26-21-7-6-19-14-20(9-11-37(19,4)22(21)10-12-38(25,26)5)49-36-34(31(46)28(43)24(16-41)51-36)52-35-32(47)30(45)27(42)23(15-40)50-35/h17-36,40-48H,6-16H2,1-5H3/t18?,19-,20+,21?,22?,23-,24-,25?,26?, 758.45 24884083 BXGC0048462 Dehydroadynerigenin beta-neritrioside C42H62O17 DVFXEUYOOYUTOA-NLJMNTBYSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C42H62O17/c1-19-36(58-38-35(50)33(48)31(46)26(57-38)18-53-37-34(49)32(47)30(45)25(16-43)56-37)24(51-4)15-29(54-19)55-22-6-9-39(2)21(14-22)5-11-41-27(39)8-10-40(3)23(7-12-42(40,41)59-41)20-13-28(44)52-17-20/h7,13,19,21-22,24-27,29-38,43,45-50H,5-6 838.4 102004568 BXGC0048463 Epicatechin 3',4'-dimethyl ether C17H18O6 INGGXWWOTDZRPX-CXAGYDPISA-N COc1ccc(cc1OC)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O InChI=1S/C17H18O6/c1-21-14-4-3-9(5-16(14)22-2)17-13(20)8-11-12(19)6-10(18)7-15(11)23-17/h3-7,13,17-20H,8H2,1-2H3/t13-,17-/m1/s1 (2R,3R)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 318.11 14732293 CHEMBL485663 BXGC0048464 Neocaesalpin E C21H32O4 VINXKOZSSIAGKQ-WSCLOSMMSA-N CO[C@@]12OC(=O)C=C2[C@@H]([C@H]2[C@H](C1)[C@@]1(C)CCCC([C@@]1(CC2)O)(C)C)C InChI=1S/C21H32O4/c1-13-14-7-10-21(23)18(2,3)8-6-9-19(21,4)16(14)12-20(24-5)15(13)11-17(22)25-20/h11,13-14,16,23H,6-10,12H2,1-5H3/t13-,14+,16+,19-,20-,21-/m1/s1 (4aR,6aS,7R,10aR,11aS,11bR)-4a-hydroxy-10a-methoxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one 348.23 11450901 BXGC0048465 Quercetin 3-glucoside-7-rhamnoside C27H30O16 OTUCXMIQUNROBJ-QHOFJVTBSA-N OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)c2ccc(c(c2)O)O)C(C([C@@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8?,15?,17-,18+,20-,21?,22?,23?,26-,27-/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 610.15 44259151 BXGC0048466 Ohchinin Acetate C38H44O9 JYFHWXOCTSBEPC-CUNMOGCISA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C InChI=1S/C38H44O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(41)42-6)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)46-26/h7-15,19,25-29,33-35H,16-18,20H2,1-6H3/b13-12+/t25-,26-,27-,28-,29+,33-,34+,35-,36- 644.3 52952322 CHEMBL1774399 BXGC0048467 Cellobiose C12H22O11 GUBGYTABKSRVRQ-CUHNMECISA-N OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 439178 DB02061 BXGC0048468 Macrophylloside A C40H44O22 FEBKVXNFFBMVHS-AMBZEXHHSA-N C=C[C@H]1C(OC=C2[C@H]1CCOC2=O)OC1OC(COC(=O)C)C(C(C1OC(=O)c1cccc(c1O)O)OC(=O)C)OC(=O)c1cccc(c1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C40H44O22/c1-4-18-19-11-12-53-35(50)22(19)14-55-38(18)62-40-34(61-36(51)20-7-5-9-23(44)27(20)45)33(56-17(3)43)32(26(59-40)15-54-16(2)42)60-37(52)21-8-6-10-24(28(21)46)57-39-31(49)30(48)29(47)25(13-41)58-39/h4-10,14,18-19,25-26,29-34,38-41,44-49H, [4-acetyloxy-6-(acetyloxymethyl)-2-[[(4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-3-yl] 2,3-dihydroxybenzoate 876.23 11968715 BXGC0048469 (23R,24S)-16,23-16,24-diepoxy-9,19-cyclolanostan-3beta,15alpha,25-triol C30H48O5 CNBHUROFMYCHGI-JUBYRMABSA-N C[C@@H]1C[C@H]2O[C@]3([C@H]1[C@@]1(C)CC[C@@]45[C@H]([C@@]1([C@H]3O)C)CC[C@@H]1[C@]5(C4)CC[C@@H](C1(C)C)O)O[C@H]2C(O)(C)C InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22-,23-,26-,27-,28-,29+,30-/m1/s1 488.35 51346124 BXGC0048470 Japonicumin B C30H48O5 CJXVXNWISCRSNJ-VVMGMOPSSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2C(=CC(=O)[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C InChI=1S/C30H48O5/c1-26(2)22(34)8-12-29(5)24-17(13-19(33)25(26)29)15-27(3)10-7-20-28(4,21(27)14-18(24)32)11-9-23(35)30(20,6)16-31/h13,18,20-25,31-32,34-35H,7-12,14-16H2,1-6H3/t18-,20-,21+,22-,23-,24-,25+,27+,28+,29-,30-/m1/s1 488.35 16080347 BXGC0048471 Beesioside H C42H70O15 CPPPESTUUSAHJH-KRNPZNLXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]45[C@H](C3(C)C)CC[C@@H]3[C@@]5(C4)CC[C@]4([C@@]3(C)C[C@@H]([C@@H]4[C@]3(C)CCC(O3)C(O)(C)C)O)CO)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H70O15/c1-36(2)23-7-8-24-38(5)15-20(45)33(39(6)11-9-26(57-39)37(3,4)52)42(38,19-44)14-13-41(24)18-40(23,41)12-10-25(36)56-35-32(51)30(49)28(47)22(55-35)17-53-34-31(50)29(48)27(46)21(16-43)54-34/h20-35,43-52H,7-19H2,1-6H3/t20-,21+,22+,23-,24-,2 814.47 102024208 BXGC0048472 (+)-Octopamine C8H11NO2 QHGUCRYDKWKLMG-MRVPVSSYSA-N NC[C@H](c1ccc(cc1)O)O InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1 4-[(1S)-2-amino-1-hydroxyethyl]phenol 153.08 448337 OTS BXGC0048473 n.a C19H26O4 WGTGFHYBNHMAFH-RTBURBONSA-N O=C1O[C@]2(O)C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C InChI=1S/C19H26O4/c1-11(2)12-9-13-14(10-15(12)20)18(5)8-6-7-17(3,4)19(18,22)23-16(13)21/h9-11,20,22H,6-8H2,1-5H3/t18-,19-/m1/s1 (4aR,10bR)-4a,9-dihydroxy-4,4,10b-trimethyl-8-propan-2-yl-2,3-dihydro-1H-benzo[c]chromen-6-one 318.18 59163243 BXGC0048474 n.a C27H40O5 IBRKXUSSHOIDKZ-WWLFVZJFSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@@](CO2)(C)O)C)C1)C InChI=1S/C27H40O5/c1-15-22-21(32-27(15)10-9-24(2,30)14-31-27)12-19-18-6-5-16-11-17(28)7-8-25(16,3)23(18)20(29)13-26(19,22)4/h5,15,17-19,21-23,28,30H,6-14H2,1-4H3/t15-,17-,18-,19-,21-,22-,23+,24+,25-,26-,27+/m0/s1 444.29 BXGC0048475 oploxyne B C18H30O4 FVLOVPUOMLOXJT-BSDSXHPESA-N CCCCCCC[C@H]([C@@H]([C@@H](C#CC#C[C@H](CC)O)O)O)OC InChI=1S/C18H30O4/c1-4-6-7-8-9-14-17(22-3)18(21)16(20)13-11-10-12-15(19)5-2/h15-21H,4-9,14H2,1-3H3/t15-,16+,17+,18+/m0/s1 (3S,8R,9R,10R)-10-methoxyheptadeca-4,6-diyne-3,8,9-triol 310.21 46832813 CHEMBL1098422 BXGC0048476 Isoreptanthrin C34H30O10 FAEKSGIHDACYAU-UHFFFAOYSA-N COc1c(O)c(c2c(c1OC)c1ccc(cc1c(c2)OC)O)c1c(O)ccc2c1c(OC)cc1c2c(OC)c(c(c1)O)OC InChI=1S/C34H30O10/c1-39-23-14-20-26(17-8-7-16(35)13-19(17)23)33(43-5)34(44-6)30(38)28(20)29-21(36)10-9-18-25-15(12-24(40-2)27(18)29)11-22(37)31(41-3)32(25)42-4/h7-14,35-38H,1-6H3 1-(2,7-dihydroxy-5,6,10-trimethoxyphenanthren-1-yl)-3,4,9-trimethoxyphenanthrene-2,7-diol 598.18 100989757 BXGC0048477 n.a C84H140O39 NOTBACFLXKQXQH-PDOSTJPWSA-N OCCCCCCC[C@H](CCCCCC[C@@H](C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)OC(=O)[C@@H]1CC(C)(C)C[C@@H]2[C@]1(O)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C InChI=1S/C84H140O39/c1-38-64(120-73-60(100)55(95)49(34-112-73)118-77-67(104)83(107,36-87)37-113-77)57(97)62(102)74(114-38)121-66-63(103)65(119-70(106)47(116-72-59(99)53(93)46(91)32-110-72)20-16-12-11-15-19-40(88)18-14-10-9-13-17-27-85)39(2)115-76(66)123-6 1772.9 BXGC0048478 saracodine C26H46N2O VPOYXIYUORUTSW-CVKOZZCDSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)N(C)C)C)C(=O)C InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17-,19-,20+,21-,22+,23-,24-,25-,26+/m0/s1 N-[(1S)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide 402.36 12315307 BXGC0048479 Gentiakochianin C14H10O6 BDBVOZGRVBXANN-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3 1,2,8-trihydroxy-6-methoxyxanthen-9-one 274.05 5281661 50155435 CHEMBL187044 BXGC0048480 SCILLAREN A C36H52O13 NXJOCELNFPGKIV-RJFIWVDJSA-N OCC1O[C@@H](O[C@H]2C(C)O[C@H](C([C@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)C([C@H]([C@@H]1O)O)O InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17?,20-,21+,22-,23+ 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5R)-3,4-dihydroxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 692.34 52931495 BXGC0048481 (+)-Aspermytin A C16H26O3 RYBXJAJHOPCXHS-RDUHTLEXSA-N OCCC(=O)[C@]1(C)[C@H]2CC[C@@H](C[C@@H]2C=C[C@@]1(C)O)C InChI=1S/C16H26O3/c1-11-4-5-13-12(10-11)6-8-15(2,19)16(13,3)14(18)7-9-17/h6,8,11-13,17,19H,4-5,7,9-10H2,1-3H3/t11-,12-,13-,15+,16-/m0/s1 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one 266.19 9993091 CHEMBL4162012 BXGC0048482 n.a C20H34O3 UIHRWFGRWXARFZ-ZXIXUEFNSA-N OC[C@@H]([C@@]1(C)CC[C@]2([C@H](C1)CC=C1[C@@H]2CCC[C@@]1(C)CO)C)O InChI=1S/C20H34O3/c1-18(17(23)12-21)9-10-20(3)14(11-18)6-7-15-16(20)5-4-8-19(15,2)13-22/h7,14,16-17,21-23H,4-6,8-13H2,1-3H3/t14-,16-,17-,18-,19-,20-/m0/s1 322.25 BXGC0048483 n.a C48H76O19 NFZYDZXHKFHPGA-UPULUGQVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 956.5 BXGC0048484 semecarpifoline C13H15NO4 WBHOECNXRGZKAH-UHFFFAOYSA-N COCc1c(O)nc2c(c1OC)ccc(c2)OC InChI=1S/C13H15NO4/c1-16-7-10-12(18-3)9-5-4-8(17-2)6-11(9)14-13(10)15/h4-6H,7H2,1-3H3,(H,14,15) 4,7-dimethoxy-3-(methoxymethyl)-1H-quinolin-2-one 249.1 10857848 CHEMBL505570 BXGC0048485 Physciondianthrone C32H26O8 CZJNLQOXUCEPOH-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(c1c(C2=O)c(O)cc(c1)C)C1c2cc(C)cc(c2C(=O)c2c1cc(OC)cc2O)O InChI=1S/C32H26O8/c1-13-5-17-25(19-9-15(39-3)11-23(35)29(19)31(37)27(17)21(33)7-13)26-18-6-14(2)8-22(34)28(18)32(38)30-20(26)10-16(40-4)12-24(30)36/h5-12,25-26,33-36H,1-4H3 10-(4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-6-methyl-10H-anthracen-9-one 538.16 179377 BXGC0048486 Flemichapparin C C17H10O6 ZIZYKBRERUNPAU-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OCO1 InChI=1S/C17H10O6/c1-19-8-2-3-9-11(4-8)23-17(18)15-10-5-13-14(21-7-20-13)6-12(10)22-16(9)15/h2-6H,7H2,1H3 310.05 11088179 BXGC0048487 n.a C15H24Br2O BUMRFOKGCWFBRD-OBORUHMCSA-N Br[C@H]1CC[C@@H](CC1(C)C)[C@]12CC[C@@](O2)([C@@H](C1)Br)C InChI=1S/C15H24Br2O/c1-13(2)8-10(4-5-11(13)16)15-7-6-14(3,18-15)12(17)9-15/h10-12H,4-9H2,1-3H3/t10-,11-,12+,14+,15-/m0/s1 378.02 BXGC0048488 n.a C46H36O30 LXOYSAZBVCZIGP-YAHTUUELSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@@H]1[C@@H](c4c(O)c(c3O)O)[C@@]1(O)OC[C@@H]([C@H]([C@H]1O)O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C46H36O30/c47-12-1-8(2-13(48)26(12)53)41(65)73-18-7-71-42(66)9-3-14(49)27(54)31(58)19(9)20-10(4-15(50)28(55)32(20)59)43(67)74-37(18)39-38-25(46(70)40(64)30(57)17(52)6-72-46)24-23(45(69)75-38)22(34(61)36(63)35(24)62)21-11(44(68)76-39)5-16(51)29(56 1068.13 BXGC0048489 n.a C16H17NO5 RZTXFCPQEOFMDN-SREVYHEPSA-N COc1cc(/C=C\C(=O)N2CC=CC2=O)cc(c1OC)OC InChI=1S/C16H17NO5/c1-20-12-9-11(10-13(21-2)16(12)22-3)6-7-15(19)17-8-4-5-14(17)18/h4-7,9-10H,8H2,1-3H3/b7-6- 1-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2H-pyrrol-5-one 303.11 53494929 BXGC0048490 3-acetylaconitine C36H49NO12 RIPYIJVYDYCPKW-WEVHBWGYSA-N COCC12CN(CC)[C@H]3C4([C@@H]2C(OC)C3[C@@]2([C@@H]3[C@H]4C[C@@](C3OC(=O)c3ccccc3)([C@H](C2O)OC)O)OC(=O)C)C(CC1OC(=O)C)OC InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22?,23?,24-,25?,26?,27-,28-,29?,30? 687.33 53595 BXGC0048491 Kaempferol 3-sophoroside-7-glucoside C33H40O21 MBFNAZBJKVFNKZ-OJMLKILZSA-N OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15?,16?,17?,19-,20-,2 3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 772.21 44258829 BXGC0048492 myrmicacin C10H20O3 FYSSBMZUBSBFJL-SECBINFHSA-N CCCCCCC[C@H](CC(=O)O)O InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1 (3R)-3-hydroxydecanoic acid 188.14 5312798 BXGC0048493 3beta-Acetylschimperinone C32H50O4 UXABYIUUDXLUGN-BMVHLPFOSA-N OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C InChI=1S/C32H50O4/c1-20(34)36-26-12-13-29(6)23(28(26,4)5)11-14-30(7)24(29)10-9-21-22-17-27(2,3)15-16-32(22,19-33)25(35)18-31(21,30)8/h9,22-24,26,33H,10-19H2,1-8H3/t22-,23-,24+,26-,29-,30+,31+,32+/m0/s1 [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl] acetate 498.37 101426133 BXGC0048494 n.a C27H44O UBEHHDQAQBJTAE-LNZCYHGXSA-N CC[C@H](/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-9,18-19,21-25,28H,6,10-17H2,1-5H3/b8-7+/t18-,19+,21+,22-,23-,24+,25+,26+,27-/m1/s1 384.34 BXGC0048495 Cyprotene C14H24 FMOZOFOCONBPNY-RAYWUTBOSA-N C/C=C/1\C[C@@H]2C([C@@]1(C)[C@H](C)CC2)(C)C InChI=1S/C14H24/c1-6-11-9-12-8-7-10(2)14(11,5)13(12,3)4/h6,10,12H,7-9H2,1-5H3/b11-6+/t10-,12-,14+/m1/s1 (1R,4R,5R,6E)-6-ethylidene-4,5,8,8-tetramethylbicyclo[3.2.1]octane 192.19 91715050 BXGC0048496 (2S,3R)-2,3-Epoxy-2,3-Dihydrolapachol C15H14O3 AJPHRWUGXPZXBM-LSDHHAIUSA-N CC(=CC[C@]12O[C@H]1C(=O)c1c(C2=O)cccc1)C InChI=1S/C15H14O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,14H,8H2,1-2H3/t14-,15+/m0/s1 (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione 242.09 70691962 CHEMBL2023566 BXGC0048497 Tubulosine C29H37N3O3 JRVWIILYWSBUMC-BWCZOYTRSA-N CC[C@H]1CN2CCc3c(C2C[C@@H]1CC1NCCc2c1[nH]c1c2cc(cc1)O)cc(c(c3)OC)OC InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25?,26?/m0/s1 1-[[(2S,3R)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol 475.28 10480074 BXGC0048498 Smitilbin C42H42O22 YQNGUELNPKCVHT-XMPUZTMESA-N Oc1cc(O)c2c(c1)OC(C(C2=O)OC1OC(C)C(C(C1O)O)OC[C@@H]1O[C@@H](OC2C(Oc3c(C2=O)c(O)cc(c3)O)c2cc(O)cc(c2)O)[C@@H]([C@@H](C1O)O)O)c1cc(O)cc(c1)O InChI=1S/C42H42O22/c1-13-36(33(55)35(57)41(59-13)63-39-30(52)27-22(49)8-20(47)10-24(27)60-37(39)14-2-16(43)6-17(44)3-14)58-12-26-29(51)32(54)34(56)42(62-26)64-40-31(53)28-23(50)9-21(48)11-25(28)61-38(40)15-4-18(45)7-19(46)5-15/h2-11,13,26,29,32-51,54-57H, 2-(3,5-dihydroxyphenyl)-3-[5-[[(2S,4R,5R,6S)-6-[[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one 898.22 57262904 BXGC0048499 n.a C36H58O8 MKQZFFVOEYLTKW-QOPUWEAGSA-N CC(=O)O[C@@H]1[C@H](C)O[C@H]([C@H]([C@@H]1O)O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)C[C@]2([C@H]3C[C@@H]([C@@H]2[C@@H](CCC(=C)C(C)C)C)O)C)C1)C InChI=1S/C36H58O8/c1-18(2)19(3)9-10-20(4)29-27(38)16-26-25-12-11-23-15-24(13-14-35(23,7)30(25)28(39)17-36(26,29)8)44-34-32(41)31(40)33(21(5)42-34)43-22(6)37/h11,18,20-21,24-34,38-41H,3,9-10,12-17H2,1-2,4-8H3/t20-,21+,24+,25+,26+,27+,28-,29+,30-,31+,32+,33 618.41 BXGC0048500 Taxine B C28H38O10 MLYDZECFCXRQOK-IANSKHESSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](OC(=O)C)/C=C/3\C[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@H](C[C@@H]3O)OC(=O)C InChI=1S/C28H38O10/c1-13-21(35-14(2)29)10-19-22(36-15(3)30)9-18-12-28(8,23(11-20(18)33)37-16(4)31)26(34)25(38-17(5)32)24(13)27(19,6)7/h9,19-23,25,33H,10-12H2,1-8H3/b18-9+/t19-,20-,21-,22-,23-,25+,28-/m0/s1 534.25 5321699 BXGC0048501 10alpha-Furanoligularenone C15H18O2 KLBNCPFQVXNPFQ-ZIBATOQPSA-N O=C1C=C[C@@H]2[C@]([C@H]1C)(C)Cc1c(C2)occ1C InChI=1S/C15H18O2/c1-9-8-17-14-6-11-4-5-13(16)10(2)15(11,3)7-12(9)14/h4-5,8,10-11H,6-7H2,1-3H3/t10-,11-,15+/m0/s1 (4aS,5R,8aR)-3,4a,5-trimethyl-4,5,8a,9-tetrahydrobenzo[f][1]benzofuran-6-one 230.13 10466401 BXGC0048502 n.a C54H88O21 FFKHYLGULXFXII-OOAXGHEQSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)CC[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@H]([C@@H]([ InChI=1S/C54H88O21/c1-24-32(58)35(61)38(64)44(68-24)73-41-27(21-56)71-46(40(66)37(41)63)74-42-33(59)25(2)69-47(43(42)75-45-39(65)36(62)34(60)26(20-55)70-45)72-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-67-54)18-16- 1072.58 BXGC0048503 (s)-2,4-dimethyl-hexane C8H18 HDGQICNBXPAKLR-QMMMGPOBSA-N CC[C@@H](CC(C)C)C InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1 (4S)-2,4-dimethylhexane 114.14 22810193 BXGC0048504 n.a C15H20O3 FJKWKEZAHVWIOR-HKKIIAMESA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@H]([C@@H]1[C@@H]2C(=CC1=O)C)C InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3/t7-,9-,10-,12-,13-,14-/m0/s1 248.14 BXGC0048505 Azanzone C15H16O3 KOFQESNGRISPOR-UHFFFAOYSA-N CC1=Cc2c(cc(c(c2C(=O)C1=O)C)O)C(C)C InChI=1S/C15H16O3/c1-7(2)10-6-12(16)9(4)13-11(10)5-8(3)14(17)15(13)18/h5-7,16H,1-4H3 7-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione 244.11 11107568 BXGC0048506 Nimbin C30H36O9 NHOIBRJOQAYBJT-UHFFFAOYSA-N COC(=O)CC1C2(C)C(OC3C2=C(C)C(C3)c2cocc2)C(C2C1(C)C(=O)C=CC2(C)C(=O)OC)OC(=O)C InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3 540.24 232706 BXGC0048507 n.a C19H22O7 PZUBISRIRJAKON-YTBANELTSA-N O=C(C(=C)C)O[C@H]1C[C@]2(O[C@]31C(=C)C(=O)O[C@@H]3[C@@H]1O[C@@]1(CCC2=O)C)C InChI=1S/C19H22O7/c1-9(2)15(21)23-12-8-18(5)11(20)6-7-17(4)13(25-17)14-19(12,26-18)10(3)16(22)24-14/h12-14H,1,3,6-8H2,2,4-5H3/t12-,13-,14+,17+,18+,19-/m0/s1 362.14 BXGC0048508 n.a C51H84O23 CSMNDBPJLHOQHY-PEQQQGHKSA-N OC[C@@H]1O[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)([C@H]2CC[C@]3([C@H](C2)CC[C@H]2[C@H]3CC[C@H]3[C@@H]2C[C@H]2[C@@]3(C)[C@H](C)[C@@]3(O2)CC[C@H](CO3)C)C)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C51H84O23/c1-20-9-12-50(66-19-20)21(2)49(4)27-8-7-26-24(25(27)14-32(49)73-50)6-5-22-13-23(10-11-48(22,26)3)51(74-47-42(65)39(62)35(58)30(17-54)69-47)44(71-46-41(64)38(61)34(57)29(16-53)68-46)43(36(59)31(18-55)72-51)70-45-40(63)37(60)33(56)28(15-5 1064.54 BXGC0048509 Hexandraside F C39H50O20 NLVBYGTTYRFJKH-TYSLGXSFSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O[C@@H]1OC(CO)[C@H](C(C1O)O)O)O)O InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,1 3-[(2S,4S,5S)-3,5-dihydroxy-6-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 838.29 44259065 BXGC0048510 (S,E)-4-(3-Hydroxy-7-Phenylhept-6-Enyl)Benzene-1,2-Diol C19H22O3 OELWYQGRQUQQPD-AUNFYEFLSA-N O[C@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccccc1 InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+/t17-/m0/s1 4-[(E,3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol 298.16 44560893 CHEMBL459648 BXGC0048511 n.a C18H16O8 BYWLLSQTJBXAPV-UHFFFAOYSA-O COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)O)[OH2+] InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3/p+1 361.09 BXGC0048512 3alpha-Hydroxylup-20(29)-en-28-oic acid 6-O-[4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl]-beta-D-glucopyranosyl ester C48H78O17 KRJGIYUSEZHRFC-UMWNHQQHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@H](C5(C)C)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O17/c1-21(2)23-11-16-48(18-17-46(7)24(30(23)48)9-10-28-45(6)14-13-29(50)44(4,5)27(45)12-15-47(28,46)8)43(59)65-42-37(57)34(54)32(52)26(63-42)20-60-40-38(58)35(55)39(25(19-49)62-40)64-41-36(56)33(53)31(51)22(3)61-41/h22-42,49-58H,1,9-20H2,2- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethy 926.52 101606373 BXGC0048513 n.a C5H12O2 BIWVHGWGBMHTTP-SCSAIBSYSA-N CC[C@H](C(O)O)C InChI=1S/C5H12O2/c1-3-4(2)5(6)7/h4-7H,3H2,1-2H3/t4-/m1/s1 (2R)-2-methylbutane-1,1-diol 104.08 53684422 BXGC0048514 eclalbasaponin II C42H68O14 SWPIUPKKRPROAF-YGLONEJHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O14/c1-37(2)14-15-42(36(51)52)21(16-37)20-8-9-25-39(5)12-11-26(55-34-32(49)30(47)28(45)22(18-43)53-34)38(3,4)24(39)10-13-40(25,6)41(20,7)17-27(42)56-35-33(50)31(48)29(46)23(19-44)54-35/h8,21-35,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24- (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 796.46 101243987 BXGC0048515 Iriflogenin C17H12O7 XSPWJJMLMZGHNF-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)c(O)c1c(c2)OCO1 InChI=1S/C17H12O7/c1-21-11-4-8(2-3-10(11)18)9-6-22-12-5-13-17(24-7-23-13)16(20)14(12)15(9)19/h2-6,18,20H,7H2,1H3 9-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one 328.06 11723995 BXGC0048516 8-(2,3-Dihydroxy-3-Methylbutyl)-7-Methoxychromen-2-One C15H18O5 KGGUASRIGLRPAX-UHFFFAOYSA-N COc1ccc2c(c1CC(C(O)(C)C)O)oc(=O)cc2 InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one 278.12 5070783 CHEMBL433093 BXGC0048517 Barbatellarines B C35H39NO9 MCLQCMZKRLWBGH-MJBSQTHJSA-N CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1cccnc1)C)CC1=CC(=O)OC1 InChI=1S/C35H39NO9/c1-21-11-9-15-26-33(21,3)29(44-32(40)25-14-10-16-36-19-25)30(45-31(39)24-12-7-6-8-13-24)35(5,41)34(26,4)27(43-22(2)37)17-23-18-28(38)42-20-23/h6-8,10-14,16,18-19,26-27,29-30,41H,9,15,17,20H2,1-5H3/t26-,27-,29-,30-,33-,34-,35-/m0/s1 [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate 617.26 46225292 CHEMBL595527 BXGC0048518 n.a C34H58O5 CIGIQYRFUVBHMZ-DMCDASBKSA-N CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C34H58O5/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(39-32-31(37)30(36)29(35)19-38-32)14-16-33(23,5)28(25)15-17-34(26,27)6/h10,20-22,24-32,35-37H,7-9,11-19H2,1-6H3/t21-,22+,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34-/m1/s1 546.43 BXGC0048519 n.a C36H36O17 AKGDIVKDYFDRLS-VJCFOKSDSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c(C(=O)CCc2ccc(c(c2)O)O)c(c(c1O)[C@@H]1c2c(O)cc(cc2O[C@@H]([C@H]1O)c1ccc(c(c1)O)O)O)O InChI=1S/C36H36O17/c37-11-22-28(45)33(50)34(51)36(53-22)27-30(47)24(17(41)5-2-12-1-4-15(39)18(42)7-12)29(46)26(31(27)48)25-23-20(44)9-14(38)10-21(23)52-35(32(25)49)13-3-6-16(40)19(43)8-13/h1,3-4,6-10,22,25,28,32-40,42-51H,2,5,11H2/t22-,25+,28-,32+,33+,34- 740.2 BXGC0048520 n.a C17H24O3 CEWBGSRDSZRHHJ-DSFLGTHDSA-N CC(=O)OC/C(=C\1/C[C@]2(C)[C@@H](C)CCCC2=CC1=O)/C InChI=1S/C17H24O3/c1-11(10-20-13(3)18)15-9-17(4)12(2)6-5-7-14(17)8-16(15)19/h8,12H,5-7,9-10H2,1-4H3/b15-11-/t12-,17+/m0/s1 276.17 BXGC0048521 n.a C18H26N2O3 AZFOWFPALBQOTD-FEAKQIBJSA-N OCC[C@@H](C(=NCCCCN=C(/C=C/c1ccccc1)O)O)C InChI=1S/C18H26N2O3/c1-15(11-14-21)18(23)20-13-6-5-12-19-17(22)10-9-16-7-3-2-4-8-16/h2-4,7-10,15,21H,5-6,11-14H2,1H3,(H,19,22)(H,20,23)/b10-9+/t15-/m0/s1 318.19 BXGC0048522 n.a C16H14O6 XLZJSYHAJGACOE-UHFFFAOYSA-N COC1=CC(=O)c2c3c1c(C)cc(c3c(c(c2O)OC)O)O InChI=1S/C16H14O6/c1-6-4-7(17)11-13-10(6)9(21-2)5-8(18)12(13)15(20)16(22-3)14(11)19/h4-5,17,19-20H,1-3H3 302.08 BXGC0048523 Gaudichaudione H C29H34O7 NROYLORRLOZTAW-POBVQFHHSA-N CO[C@@]12C=C3C(=O)c4c(O)cc(c(c4O[C@]43[C@@H](C1)C(O[C@]4(C2=O)CC=C(C)C)(C)C)CC=C(C)C)O InChI=1S/C29H34O7/c1-15(2)8-9-17-19(30)12-20(31)22-23(32)18-13-27(34-7)14-21-26(5,6)36-28(25(27)33,11-10-16(3)4)29(18,21)35-24(17)22/h8,10,12-13,21,30-31H,9,11,14H2,1-7H3/t21-,27-,28-,29+/m0/s1 494.23 57345562 CHEMBL2013058 BXGC0048524 Prunol C30H48O3 FZRIRHAXJWMMFP-UTQWFWGYSA-N C[C@@H]1C[C@@H](C(=O)O)C2[C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O InChI=1S/C30H48O3/c1-17-16-20(26(32)33)19-10-14-29(6)21(25(19)18(17)2)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h8,17-20,22-25,31H,9-16H2,1-7H3,(H,32,33)/t17-,18+,19?,20-,22+,23-,24+,25-,28+,29-,30-/m1/s1 (1S,2R,4R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4-carboxylic acid 456.36 49867942 BXGC0048525 Hydroxysaikosaponin a C42H70O14 WBZUTWKOBMHGCT-RBGNFBKSSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3[C@H](O)C=C3[C@@]2(C)C[C@H](C2(C3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H70O14/c1-20-28(48)33(56-35-31(51)30(50)29(49)24(17-43)54-35)32(52)36(53-20)55-27-9-10-38(4)25(39(27,5)18-44)8-11-40(6)34(38)23(46)14-21-22-15-37(2,3)12-13-42(22,19-45)26(47)16-41(21,40)7/h14,20,22-36,43-52H,8-13,15-19H2,1-7H3/t20-,22?,23-,24- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,6aR,6bS,8R,14R,14bS)-8,14-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl 798.48 11968604 BXGC0048526 Rehmannioside A C21H32O15 DTNSOISBYQKHCS-UHFFFAOYSA-N OCC1OC(OCC2OC(OC3OC=CC4C3C3(CO)OC3C4O)C(C(C2O)O)O)C(C(C1O)O)O InChI=1S/C21H32O15/c22-3-7-11(25)13(27)15(29)19(33-7)32-4-8-12(26)14(28)16(30)20(34-8)35-18-9-6(1-2-31-18)10(24)17-21(9,5-23)36-17/h1-2,6-20,22-30H,3-5H2 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol 524.17 78407230 BXGC0048527 Liquiritigenin-7,4'-diglucoside C27H32O14 UCUBMAVPVJYHIR-BPKFCZSYSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C2CC(=O)c3c(O2)cc(cc3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2/t16?,18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 580.18 5319048 BXGC0048528 1-Mesitylbuta-1,3-diene C13H16 YOPHSFAXJIMOIN-VOTSOKGWSA-N C=C/C=C/c1c(C)cc(cc1C)C InChI=1S/C13H16/c1-5-6-7-13-11(3)8-10(2)9-12(13)4/h5-9H,1H2,2-4H3/b7-6+ 2-[(1E)-buta-1,3-dienyl]-1,3,5-trimethylbenzene 172.13 5373545 BXGC0048529 n.a C15H24O GLKQAHXBJLGAFT-TVOPQIJMSA-N C[C@@H]1CC[C@@H]2[C@H]1[C@H]1[C@H](C1(C)C)C[C@H]1[C@]2(C)O1 InChI=1S/C15H24O/c1-8-5-6-9-12(8)13-10(14(13,2)3)7-11-15(9,4)16-11/h8-13H,5-7H2,1-4H3/t8-,9-,10-,11+,12+,13-,15-/m1/s1 220.18 BXGC0048530 n.a C45H38O16 VYURQCQMACPHRC-RYVKQJRXSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t 834.22 BXGC0048531 5-epi-alpha-selinene C15H24 OZQAPQSEYFAMCY-RBSFLKMASA-N CC1=CCC[C@]2([C@@H]1C[C@@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 (3R,4aS,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene 204.19 11052745 BXGC0048532 Dracorubin C32H24O5 FWKBXSPDFCAHFN-UHFFFAOYSA-N COc1cc2oc3c4c(c2c2c1CCC(O2)c1ccccc1)cc(oc4cc(=O)c3C)c1ccccc1 InChI=1S/C32H24O5/c1-18-23(33)16-27-29-22(15-25(35-27)20-11-7-4-8-12-20)30-28(37-31(18)29)17-26(34-2)21-13-14-24(36-32(21)30)19-9-5-3-6-10-19/h3-12,15-17,24H,13-14H2,1-2H3 488.16 435559 BXGC0048533 4,8-Dimethyl-1-nonanol C11H24O ASDSWUHLJCTXPE-UHFFFAOYSA-N OCCCC(CCCC(C)C)C InChI=1S/C11H24O/c1-10(2)6-4-7-11(3)8-5-9-12/h10-12H,4-9H2,1-3H3 4,8-dimethylnonan-1-ol 172.18 549996 BXGC0048534 n.a C17H22O5 DPSCQKGSAHTWSP-VBIBSDQJSA-N CC(=O)C[C@@H](C1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16-/m0/s1 [(1S)-1-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-oxobutyl] acetate 306.15 97546557 BXGC0048535 Marioside C22H34O10 XPVYZIHUAHTXGV-VPQVAOTRSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]([C@H]3[C@@]2(C)CCC(=CC3)C(=O)OC)CC(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H34O10/c1-22-7-6-11(20(28)30-3)4-5-13(22)12(9-16(24)29-2)8-15(22)32-21-19(27)18(26)17(25)14(10-23)31-21/h4,12-15,17-19,21,23,25-27H,5-10H2,1-3H3/t12-,13+,14-,15+,17-,18+,19-,21+,22-/m1/s1 methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate 458.22 10411827 BXGC0048536 quercetin 3-O-rhamnoside-7-O-glucoside C27H30O16 MCTZMXCUYPDYNE-KUKMIBIMSA-N OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 610.15 25245356 BXGC0048537 n.a C15H20BrClO XNLVYZURWKMAIT-WZXPDODCSA-N CC[C@@H]1O[C@@H](C/C=C\C#C)[C@H](Cl)C/C=C\C[C@H]1Br InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)10-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7-/t12-,13-,14+,15+/m1/s1 330.04 BXGC0048538 Bruceolline F C19H27NO7 NJNIHOLHKRAEFY-UCIFAOBLSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cc(c2c1cccc2)C[C@@H](C(O)(C)C)O InChI=1S/C19H27NO7/c1-19(2,26)14(22)7-10-8-20(12-6-4-3-5-11(10)12)18-17(25)16(24)15(23)13(9-21)27-18/h3-6,8,13-18,21-26H,7,9H2,1-2H3/t13-,14+,15-,16+,17-,18-/m1/s1 381.18 38355088 CHEMBL1922997 BXGC0048539 2Alpha,19Alpha-Dihydroxy-3-Oxo-12-Ursen-28-Oic Acid C30H46O5 LJORXTIGOHMBOS-OTRVPSFMSA-N O[C@@H]1C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid 486.33 637229 CHEMBL459413 BXGC0048540 Kudinoside J C36H58O6 JLCCVSJOSFQMRH-LLTYDEKQSA-N O[C@H]1[C@@H](O)CO[C@H]([C@@H]1O)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2C=CC2=C3C(CC[C@@]12C)[C@H](C)[C@@H]([C@H]([C@@]3(C)O)C)C)C)C InChI=1S/C36H58O6/c1-19-20(2)22-12-16-34(7)23(28(22)36(9,40)21(19)3)10-11-26-33(6)15-14-27(32(4,5)25(33)13-17-35(26,34)8)42-31-30(39)29(38)24(37)18-41-31/h10-11,19-22,24-27,29-31,37-40H,12-18H2,1-9H3/t19-,20+,21+,22?,24-,25?,26?,27?,29-,30+,31-,33-,34+,35 (2S,3R,4S,5S)-2-[[(6aR,6bS,9R,10S,11R,12R,14bS)-12-hydroxy-4,4,6a,6b,9,10,11,12,14b-nonamethyl-2,3,4a,5,6,7,8,8a,9,10,11,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-3,4,5-triol 586.42 11968681 BXGC0048541 Cynajapogenin A C20H26O4 XJPLSDCQIUZBTE-QEYSWXTQSA-N O=C1[C@@H]2CC=C3[C@]([C@H]2CC[C@@H]1c1ccoc1C)(C)C[C@H]([C@@H](C3)O)O InChI=1S/C20H26O4/c1-11-13(7-8-24-11)14-5-6-16-15(19(14)23)4-3-12-9-17(21)18(22)10-20(12,16)2/h3,7-8,14-18,21-22H,4-6,9-10H2,1-2H3/t14-,15-,16+,17-,18-,20+/m1/s1 (2R,4aS,4bR,6R,7R,10aR)-6,7-dihydroxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one 330.18 15378970 BXGC0048542 n.a C23H35NO3 XJKCJBPWGFRMFO-FXGFHZKRSA-N CO[C@H]1CC[C@@]2(C3=CCC[C@]45[C@H]([C@]13CN(C2)CC)C[C@@H](C5=O)[C@H](C4)OC)C InChI=1S/C23H35NO3/c1-5-24-13-21(2)10-8-19(27-4)23(14-24)17(21)7-6-9-22-12-16(26-3)15(20(22)25)11-18(22)23/h7,15-16,18-19H,5-6,8-14H2,1-4H3/t15-,16+,18-,19+,21+,22-,23-/m1/s1 373.26 BXGC0048543 n.a C22H16N4O HTPQPMPFXUWUOT-UHFFFAOYSA-N O=C1C=Cc2c(C1=NNc1ccc(cc1)N=Nc1ccccc1)cccc2 InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,25H 1-[(4-phenyldiazenylphenyl)hydrazinylidene]naphthalen-2-one 352.13 BXGC0048544 alpha-Longipinene C15H24 HICYDYJTCDBHMZ-SFDCQRBFSA-N CC1=CC[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15+/m0/s1 204.19 53356675 BXGC0048545 beta-Cuparenone C15H20O MTWLTRIBMFLOIL-OAHLLOKOSA-N O=C1C[C@](C(C1)(C)C)(C)c1ccc(cc1)C InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8H,9-10H2,1-4H3/t15-/m1/s1 (4S)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-one 216.15 11321894 BXGC0048546 n.a C30H46O4 SCCTYGDZBVYNDP-QYEHROKOSA-N O=C1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@@H]1[C@@H]1[C@H]3OC(=O)[C@]1(CC2)CCC3(C)C)C)C)(C)C)O InChI=1S/C30H46O4/c1-25(2)12-14-30-15-13-29(7)21(22(30)23(25)34-24(30)33)17(31)16-19-27(5)10-9-20(32)26(3,4)18(27)8-11-28(19,29)6/h18-23,32H,8-16H2,1-7H3/t18-,19+,20-,21-,22+,23+,27-,28+,29+,30-/m0/s1 470.34 11691319 CHEMBL499859 BXGC0048547 (2Z)-2-(3,4-Dihydroxybenzylidene)-6-[(4-O,6-O-diacetyl-beta-D-glucopyranosyl)oxy]-7-hydroxybenzofuran-3(2H)-one C25H24O13 ADZWGGDYJZWMBY-RCSOTXLPSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1OC(=O)C)O)O InChI=1S/C25H24O13/c1-10(26)34-9-18-24(35-11(2)27)21(32)22(33)25(38-18)37-16-6-4-13-19(30)17(36-23(13)20(16)31)8-12-3-5-14(28)15(29)7-12/h3-8,18,21-22,24-25,28-29,31-33H,9H2,1-2H3/b17-8-/t18-,21-,22-,24-,25-/m1/s1 [(2R,3S,4R,5R,6S)-3-acetyloxy-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate 532.12 101669623 BXGC0048548 n.a C26H32O9 RVLAGCKOEKBSNY-AREMUKBSSA-N CCCCCc1c(Oc2cc(OC)cc3c2C(=O)O[C@]3(OC)CCCC)c(O)cc(c1C(=O)O)O InChI=1S/C26H32O9/c1-5-7-9-10-16-21(24(29)30)18(27)14-19(28)23(16)34-20-13-15(32-3)12-17-22(20)25(31)35-26(17,33-4)11-8-6-2/h12-14,27-28H,5-11H2,1-4H3,(H,29,30)/t26-/m1/s1 488.2 BXGC0048549 n.a C24H30O7 HUMGGKRTITVYNP-VUXGGJRDSA-N CC(=O)O[C@H]1/C=C/2\C[C@@](C)(C=CC2=O)C(=O)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)OC(=O)C)C)O InChI=1S/C24H30O7/c1-12-18(30-13(2)25)10-16-19(31-14(3)26)9-15-11-24(6,8-7-17(15)27)22(29)21(28)20(12)23(16,4)5/h7-9,16,18-19,21,28H,10-11H2,1-6H3/b15-9+/t16-,18-,19-,21+,24+/m0/s1 430.2 11597162 BXGC0048550 trans-2-Pinanol C10H18O YYWZKGZIIKPPJZ-KTOWXAHTSA-N C[C@]1(O)CCC2CC1C2(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8?,10-/m0/s1 (4S)-4,6,6-trimethylbicyclo[3.1.1]heptan-4-ol 154.14 220076 BXGC0048551 3beta,5alpha-Dihydroxycostic acid C15H22O4 FCBNTAJEZHMKMS-PAPYEOQZSA-N OC(=O)C(=C)[C@@H]1CC[C@@]2([C@](C1)(O)C(=C)[C@H](CC2)O)C InChI=1S/C15H22O4/c1-9(13(17)18)11-4-6-14(3)7-5-12(16)10(2)15(14,19)8-11/h11-12,16,19H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,14+,15-/m1/s1 2-[(2R,4aS,7S,8aS)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid 266.15 13895638 BXGC0048552 n.a C21H26O5 NJZFDQRQCKAWQT-LKBUQDJMSA-N COc1cc(ccc1OC)C[C@H]([C@H]([C@@H](c1ccc2c(c1)OCO2)O)C)C InChI=1S/C21H26O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14-,21+/m1/s1 (1S,2R,3R)-1-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol 358.18 44254702 BXGC0048553 NSC665933 C32H44O14 LFORUQDCIMULOP-ZKBWLWPRSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)C)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)[C@@]2(CO2)[C@@H](OC(=O)C)C[C@@H]1OC(=O)C)C)OC(=O)C)C(O)(C)C InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-31(29(8,9)39)24(14)25(44-18(5)36)27(45-19(6)37)30(10)22(42-16(3)34)11-23(43-17(4)35)32(13-40-32)26(30)28(31)46-20(7)38/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31-,32+/m0/s1 [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,4,5,8,10-pentaacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethylspiro[2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene-9,2'-oxirane]-6-yl] acetate 652.27 10326941 BXGC0048554 sesamoside C17H24O12 XZVXEPPPQBLGMQ-HISQCTEXSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@]2(C)O[C@H]2[C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O12/c1-16-10-15(28-14-9(21)8(20)7(19)6(3-18)27-14)26-4-5(13(23)25-2)17(10,24)11(22)12(16)29-16/h4,6-12,14-15,18-22,24H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,12+,14+,15+,16-,17+/m1/s1 methyl (1aR,1bS,2S,5aR,6R,6aS)-5a,6-dihydroxy-1a-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-c]pyran-5-carboxylate 420.13 3082856 CHEMBL2048637 BXGC0048555 pongapin C19H12O6 IGFBIJDAWSAJIF-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc1c2cco1)c1ccc2c(c1)OCO2 InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3 2-(1,3-benzodioxol-5-yl)-3-methoxyfuro[2,3-h]chromen-4-one 336.06 3083586 CHEMBL577397 BXGC0048556 2-Nonenoic acid C9H16O2 ADLXTJMPCFOTOO-BQYQJAHWSA-N CCCCCC/C=C/C(=O)O InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7+ (E)-non-2-enoic acid 156.12 5312586 BXGC0048557 n.a C30H50O MQYXUWHLBZFQQO-HEQGEZKBSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23+,24-,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 426.39 7092625 CHEMBL3348959 BXGC0048558 Isosativan C17H18O4 FWAWTPASGRNXTO-LBPRGKRZSA-N COc1ccc2c(c1)OC[C@H](C2)c1ccc(cc1O)OC InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1 5-methoxy-2-[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]phenol 286.12 14058036 BXGC0048559 Notoginsenoside G C48H80O19 BJTRHGSEMPBIPZ-XZNKTVAQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@@H]([C@@]4([C@@H]3C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H]3[C@@](O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)(CCC=C(C)C)C)C)O)C2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H80O19/c1-21(2)10-9-13-47(7,67-42-39(61)36(58)33(55)25(19-50)63-42)22-11-15-46(6)31(22)23(52)16-28-45(5)14-12-30(44(3,4)27(45)17-29(53)48(28,46)8)65-43-40(37(59)34(56)26(20-51)64-43)66-41-38(60)35(57)32(54)24(18-49)62-41/h10,17,22-26,28-43,49- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,7S,8R,9R,10R,12R,13R,14R,17S)-7,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,9,11,12,13,15,16,17-decahydro-1H-c 960.53 10350931 BXGC0048560 pseudolaric acid C2 C22H26O8 ZPSQWDVEMDWXPJ-HPHAYBORSA-N CC(=O)O[C@@]12CCC(=CC[C@@]32CC[C@H]1[C@@](C)(/C=C/C=C(/C(=O)O)\C)OC3=O)C(=O)O InChI=1S/C22H26O8/c1-13(17(24)25)5-4-9-20(3)16-8-11-21(19(28)30-20)10-6-15(18(26)27)7-12-22(16,21)29-14(2)23/h4-6,9,16H,7-8,10-12H2,1-3H3,(H,24,25)(H,26,27)/b9-4+,13-5+/t16-,20+,21+,22-/m0/s1 418.16 6475945 CHEMBL373982 BXGC0048561 ohchnolide A C37H42O10 ASXOZSKFUKLCDP-SDSCJSQRSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC(=O)O[C@@H]4C(=C(C)[C@@H](C4)c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)OC(=O)c1ccccc1)C InChI=1S/C37H42O10/c1-19-24(23-12-13-42-17-23)14-25-30(19)37(6)26(15-29(40)46-25)36(5)28(45-21(3)39)16-27(44-20(2)38)35(4)18-43-31(32(35)36)33(37)47-34(41)22-10-8-7-9-11-22/h7-13,17,24-28,31-33H,14-16,18H2,1-6H3/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37 646.28 44584371 CHEMBL452907 BXGC0048562 3beta,15alpha-Dihydroxy-24-(beta-D-glucopyranosyloxy)oleana-12-ene-11,21-dione C36H56O10 LAFVTHZVXKBCAF-RAJMDNISSA-N OC[C@H]1O[C@@H](OC[C@@]2(C)[C@@H](O)CC[C@]3([C@H]2CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)[C@@H](O)C[C@@]2([C@H]3CC(C(=O)C2)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-31(2)13-19-18-12-20(38)29-33(4)10-9-23(39)34(5,17-45-30-28(44)27(43)26(42)21(16-37)46-30)22(33)8-11-35(29,6)36(18,7)25(41)15-32(19,3)14-24(31)40/h12,19,21-23,25-30,37,39,41-44H,8-11,13-17H2,1-7H3/t19-,21+,22+,23-,25-,26+,27-,28+,29+, (4aS,6S,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-6,10-dihydroxy-2,2,4a,6a,6b,9,12a-heptamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydropicene-3,13-dione 648.39 44478941 CHEMBL1077548 BXGC0048563 Hypoglaunine C41H47NO20 SNHDYNFTVFWAHX-HXJJIMNWSA-N CC(=O)O[C@H]1[C@@H]2OC(=O)[C@](C)(O)[C@@H](C)c3ccncc3C(=O)OC[C@@]3(OC4([C@@]2(C)O)[C@]([C@H]1OC(=O)C)(COC(=O)c1ccoc1)[C@H](OC(=O)C)[C@@H](C3[C@H]4OC(=O)C)OC(=O)C)C InChI=1S/C41H47NO20/c1-18-25-10-12-42-14-26(25)35(49)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-34(48)24-11-13-53-15-24)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t1 873.27 5318394 BXGC0048564 n.a C36H56O12 AFXPJFXBBQEMAB-VPBSPBINSA-N OC/C(=C/[C@H]1O[C@@H]2C[C@@]3([C@]([C@H]2[C@@](C1)(C)O)(C)CC(=O)[C@@]1([C@H]3[C@@H](O)C=C2[C@H]1C[C@@H]([C@@H](C2(C)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)/C InChI=1S/C36H56O12/c1-16(14-37)8-17-11-35(6,45)29-22(46-17)12-33(4)28-20(39)9-18-19(36(28,7)24(40)13-34(29,33)5)10-21(30(44)32(18,2)3)47-31-27(43)26(42)25(41)23(15-38)48-31/h8-9,17,19-23,25-31,37-39,41-45H,10-15H2,1-7H3/b16-8+/t17-,19-,20+,21+,22-,23-,25- 680.38 44139605 CHEMBL552760 BXGC0048565 n.a C16H12O6 FLJNTQCJCKQLNH-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(OC)cc(c1)O InChI=1S/C16H12O6/c1-21-8-5-10-13(11(18)6-8)16(20)14-9(15(10)19)3-7(17)4-12(14)22-2/h3-6,17-18H,1-2H3 300.06 BXGC0048566 {Oleanolic Acid 3-O-Beta-D-Glucopyranosyl(1->2)-[Beta-D-Galactopyranosyl(1->3)]-Beta-D-Glucuronopyranoside-6-O-N-Butyl Ester} C52H84O19 ZVBYEOQPQROTOB-NPGFZERMSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H84O19/c1-9-10-21-65-42(62)40-38(61)39(69-43-36(59)34(57)32(55)27(23-53)66-43)41(71-44-37(60)35(58)33(56)28(24-54)67-44)45(70-40)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,46(63)64)20-18-50(25,51)7/h11,26- (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-butoxycarbonyl-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-hept 1012.56 16099399 CHEMBL510256 BXGC0048567 2,3-dihydrobenzaldehyde C7H8O LQXUYPKOOOUVJB-UHFFFAOYSA-N C1CC=CC=C1C=O InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-2,4,6H,3,5H2 cyclohexa-1,3-diene-1-carbaldehyde 108.06 10964430 BXGC0048568 1-methoxyficifolinol C26H30O5 WIEKYGJSRGBBTQ-AFMDSPMNSA-N COc1c2c(OC[C@@H]3[C@H]2Oc2c3cc(c(c2)O)CC=C(C)C)cc(c1CC=C(C)C)O InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s1 (6aR,11aR)-1-methoxy-2,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 422.21 480872 BXGC0048569 Rataniaphenol Ii C18H16O2 KNFUWJAIDVAYOV-ONEGZZNKSA-N C/C=C/c1ccc2c(c1)c(C)c(o2)c1ccc(cc1)O InChI=1S/C18H16O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-11,19H,1-2H3/b4-3+ 4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol 264.12 6261723 50391884 CHEMBL463574 BXGC0048570 hypaconitine C33H45NO10 FIDOCHXHMJHKRW-RDHSYSNTSA-N COC[C@]12CC[C@@H]([C@@]34C2[C@@H](OC)[C@@H](C3N(C1)C)[C@@]1(C2C4CC(C2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19?,20-,21?,22-,23-,24?,25?,26-,27?,28-,30-,31?,32-,33+/ 615.3 6426869 BXGC0048571 Beta-Carboline-1-propanoic acid C14H12N2O2 CNUHEVWYPKFJHH-UHFFFAOYSA-N OC(=O)CCc1nccc2c1[nH]c1c2cccc1 InChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18) 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid 240.09 5375436 CHEMBL512759 BXGC0048572 canthin-2,6-dione C14H8N2O2 BDCOKQCMZJCYDY-UHFFFAOYSA-N Oc1nc2ccc(=O)n3c2c(c1)c1ccccc31 InChI=1S/C14H8N2O2/c17-12-7-9-8-3-1-2-4-11(8)16-13(18)6-5-10(15-12)14(9)16/h1-7H,(H,15,17) 236.06 14082276 CHEMBL504106 BXGC0048573 Chrysanthemyl Alcohol C10H18O HIPIENNKVJCMAP-UHFFFAOYSA-N OCC1C(C1(C)C)C=C(C)C InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3 [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanol 154.14 110685 CHEMBL1318346 BXGC0048574 n.a C15H22O3 RKRIJUSILNHJKD-MDHDOXDCSA-N OC(=O)[C@H]([C@@H]1CC[C@@]2([C@H](C1)C(=CC(=O)C2)C)C)C InChI=1S/C15H22O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h6,10-11,13H,4-5,7-8H2,1-3H3,(H,17,18)/t10-,11+,13+,15-/m0/s1 250.16 BXGC0048575 n.a C20H22N3 LYHDOUDUNMQXAY-UHFFFAOYSA-N C[N+](Cc1c[nH]c2c1cccc2)(Cc1c[nH]c2c1cccc2)C InChI=1S/C20H22N3/c1-23(2,13-15-11-21-19-9-5-3-7-17(15)19)14-16-12-22-20-10-6-4-8-18(16)20/h3-12,21-22H,13-14H2,1-2H3/q+1 bis(1H-indol-3-ylmethyl)-dimethylazanium 304.18 1071977 BXGC0048576 callyberyne C C21H24 JLMGIKDCGVHZJL-SFECMWDFSA-N C#C/C=C\CCCCCCC#CC#CCCC/C=C\C#C InChI=1S/C21H24/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h1-2,5-8H,9-15,17,19H2/b7-5-,8-6- (3Z,18Z)-henicosa-3,18-dien-1,8,10,20-tetrayne 276.19 10636218 CHEMBL445529 BXGC0048577 Smilaside K C43H46O20 JFUNTNHRWXZULB-OVPSZRCZSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C43H46O20/c1-23(45)59-40-39(54)37(52)32(20-44)60-42(40)63-43(22-58-35(50)15-8-24-4-11-27(46)12-5-24)41(61-36(51)17-10-26-7-14-29(48)31(19-26)56-3)38(53)33(62-43)21-57-34(49)16-9-25-6-13-28(47)30(18-25)55-2/h4-19,32-33,37-42,44,46-48,52-54H,20-22H [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxypheny 882.26 24862643 BXGC0048578 Rediocide A C44H58O13 ZAVYYYQORHVVFN-BDGVIKSFSA-N OC[C@]12O[C@H]1[C@@H]1[C@]34[C@H]5[C@@]([C@@H]2O)(O)[C@@H](OC(=O)/C=C/C=C/[C@@H]([C@@H]2[C@H]([C@@H](C[C@@]([C@]6([C@@H]1OC(O3)(O[C@H]6[C@H]4C)c1ccccc1)O)(C)O)CC2)C)OC(=O)CC(C)C)[C@H](C5)C InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H 794.39 44575544 50396184 CHEMBL454246 BXGC0048579 n.a C18H18O6 FLYWRXXEJAXBBG-QGZVFWFLSA-N CCCc1occ(c(=O)c1)[C@H]1OC(=O)c2c1c(OC)cc(c2)OC InChI=1S/C18H18O6/c1-4-5-10-7-14(19)13(9-23-10)17-16-12(18(20)24-17)6-11(21-2)8-15(16)22-3/h6-9,17H,4-5H2,1-3H3/t17-/m1/s1 330.11 BXGC0048580 6alpha-Angeloyloxy-10betaH-furanoeremophil-1-one C20H26O4 WXXUTDJJIXJPLZ-QXPCPCOISA-N C/C=C(\C(=O)O[C@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)/C InChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-15(21)8-7-13(4)20(14,18)5/h6,10,13-14,18H,7-9H2,1-5H3/b11-6-/t13-,14-,18-,20+/m0/s1 [(4R,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 330.18 23627124 CHEMBL400329 BXGC0048581 Debromoaplysiatoxin C32H48O10 REAZZDPREXHWNV-HJUJCDCNSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@H](O)C)C InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26-,29+,31-,32-/m0/s1 592.32 5352033 CHEMBL2148106 BXGC0048582 2-Ethoxypropane C5H12O XSJVWZAETSBXKU-UHFFFAOYSA-N CCOC(C)C InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3 2-ethoxypropane 88.09 12256 BXGC0048583 2,4-Undecadiene-8,10-diynamide, N-(2-methylpropyl)-, (2Z,4E)- C15H19NO PSAKYIJFKFCZFO-UHFFFAOYSA-N C#CC#CCCC=CC=CC(=NCC(C)C)O InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17) N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide 229.15 593849 BXGC0048584 swertiajaponin C22H22O11 DLVLXOYLQKCAME-NOYZTADKSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3/t15?,18-,20+,21?,22+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 462.12 44258368 BXGC0048585 Blechnic acid C18H14O8 GJHXGOBGPWPCCK-HFPBVCCTSA-N OC(=O)/C=C/c1ccc(c2c1[C@@H](C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16-/m1/s1 (2S,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 358.07 10316325 BXGC0048586 suspensaside C29H36O16 IAXBXCJUSPUULA-RHTWPPHESA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCC(c1ccc(c(c1)O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H36O16/c1-12-22(36)23(37)25(39)28(43-12)42-11-20-27(45-21(35)7-3-13-2-5-15(30)17(32)8-13)24(38)26(40)29(44-20)41-10-19(34)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-34,36-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 640.2 5281798 BXGC0048587 n.a C38H48N4O2 OHNNTQXKHRISJP-HUGZJYSKSA-N O=C([C@@H]1[C@H](c2ccccc2)[C@H]([C@H]1c1ccccc1)C(=O)N1CCCC(=C1)[C@@H]1CCCCN1)N1CCCC(=C1)[C@H]1CCCCN1 InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/t31-,32+,33+,34+,35-,36- 592.38 BXGC0048588 n.a C37H46N2O9 YGCJZTSLEBUZPA-FBBHUZEHSA-N CO[C@H]1C[C@@]2(Oc3ccccc3O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@@H]2C[C@@H]1[C@](CN4CC)(CC[C@@H]3O)COC(=O)c1ccccc1N=C(OC)O)O InChI=1S/C37H46N2O9/c1-4-39-18-35(19-47-33(43)20-9-5-6-10-24(20)38-34(44)46-3)14-13-29(41)37-22-15-21-27(45-2)17-36(30(22)31(21)42,23(32(37)39)16-28(35)37)48-26-12-8-7-11-25(26)40/h5-12,21-23,27-32,40-42H,4,13-19H2,1-3H3,(H,38,44)/t21-,22-,23+,27+,28-,29+ 662.32 BXGC0048589 n.a C36H49NO12 RIPYIJVYDYCPKW-LWTJUIFSSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@@H]([C@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1OC(=O)C)OC InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30- 687.33 BXGC0048590 Agatharesinol tetraacetate C25H26O8 PJCBYROINUEMCX-PRANAVDNSA-N CC(=O)OC[C@H]([C@H](c1ccc(cc1)OC(=O)C)/C=C/c1ccc(cc1)OC(=O)C)OC(=O)C InChI=1S/C25H26O8/c1-16(26)30-15-25(33-19(4)29)24(21-8-12-23(13-9-21)32-18(3)28)14-7-20-5-10-22(11-6-20)31-17(2)27/h5-14,24-25H,15H2,1-4H3/b14-7+/t24-,25+/m0/s1 [(E,2S,3S)-2-acetyloxy-3,5-bis(4-acetyloxyphenyl)pent-4-enyl] acetate 454.16 101932604 BXGC0048591 Mulberrofuran I C34H24O8 KJYLNHYBKGNZHS-UHFFFAOYSA-N Oc1ccc(c(c1)O)C1=C2C(=CC3(CC2c2ccc(cc2O3)O)C)c2c(O1)cc(cc2O)c1oc2c(c1)ccc(c2)O InChI=1S/C34H24O8/c1-34-14-23(21-6-4-20(37)13-29(21)42-34)31-24(15-34)32-26(39)8-17(27-9-16-2-3-19(36)12-28(16)40-27)10-30(32)41-33(31)22-7-5-18(35)11-25(22)38/h2-13,15,23,35-39H,14H2,1H3 560.15 101970481 BXGC0048592 tenuigenin C30H45ClO6 CWHJIJJSDGEHNS-MYLFLSLOSA-N ClC[C@H]1C[C@H]2[C@@](C3=C1[C@@H]1CC(C)(C)CC[C@@]1(CC3)C(=O)O)(C)CC[C@@H]1[C@]2(C)C[C@H](O)[C@@H]([C@@]1(C)C(=O)O)O InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1 (2S,3R,4S,4aR,6aR,8aS,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid 536.29 12442762 BXGC0048593 5,10-Diethoxy-2,3,7,8-tetrahydro-1H,6H-dipyrrolo[1,2-a:1',2'-d]pyrazine C14H22N2O2 RYKFSYFFMUVWFK-UHFFFAOYSA-N CCOc1c2CCCn2c(c2n1CCC2)OCC InChI=1S/C14H22N2O2/c1-3-17-13-11-7-5-10-16(11)14(18-4-2)12-8-6-9-15(12)13/h3-10H2,1-2H3 5,10-diethoxy-1,2,3,6,7,8-hexahydrodipyrrolo[1,2-c:1',2'-f]pyrazine 250.17 551125 BXGC0048594 Sablacaurin B C32H52O2 IRWCFWQGEMPVOL-QMIDZHBTSA-N CCC(C(=C)C)(CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]([C@@]21CCC(=O)O2)C(=C)C)C)C)C InChI=1S/C32H52O2/c1-10-29(7,22(4)5)17-13-23(6)25-14-18-31(9)26-12-11-24(21(2)3)32(20-16-28(33)34-32)27(26)15-19-30(25,31)8/h23-27H,2,4,10-20H2,1,3,5-9H3/t23-,24+,25-,26-,27+,29?,30-,31+,32-/m1/s1 (3R,3aR,5aS,6S,7S,9aR,9bS)-3-[(2R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-3a,9b-dimethyl-7-prop-1-en-2-ylspiro[1,2,3,4,5,5a,7,8,9,9a-decahydrocyclopenta[a]naphthalene-6,5'-oxolane]-2'-one 468.4 101735594 BXGC0048595 Glochiflavanoside C C24H30O12 JWNKHFRORAHUKE-FMNMHOSXSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2Oc3cc(O)cc(c3C[C@@H]2O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O12/c1-31-14-6-11(26)7-15-12(14)8-13(27)22(34-15)10-4-16(32-2)23(17(5-10)33-3)36-24-21(30)20(29)19(28)18(9-25)35-24/h4-7,13,18-22,24-30H,8-9H2,1-3H3/t13-,18+,19+,20-,21+,22+,24-/m0/s1 (2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-3,7-dihydroxy-5-methoxy-3,4-dihydro-2H-chromen-2-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 510.17 11762951 BXGC0048596 Cytidine C9H13N3O5 UHDGCWIWMRVCDJ-XVFCMESISA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)nc1O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 243.09 6175 DB02097 CTN CHEMBL95606 BXGC0048597 Cholest-4-ene-3,24-dione C27H42O2 KIBXNCRGVPVXQK-REEZCCHISA-N O=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h16-18,21-24H,6-15H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 398.32 118307912 BXGC0048598 Kolaflavanone C31H24O12 GJWXCPDVDRIBKP-UHFFFAOYSA-N COc1ccc(cc1O)C1Oc2c(C(=O)C1O)c(O)cc(c2C1C(Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 588.13 3512640 BXGC0048599 Terrestrosin B C45H74O17 MTIGBMJVOSJZQH-BXJGAQDJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h19-42,46-54H,6-18H2,1-5H3/t19- 886.49 11803795 CHEMBL469461 BXGC0048600 isocordoin C20H20O3 CHWWSUSAPRACBZ-FMIVXFBMSA-N CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccccc1)C InChI=1S/C20H20O3/c1-14(2)8-10-16-19(22)13-11-17(20(16)23)18(21)12-9-15-6-4-3-5-7-15/h3-9,11-13,22-23H,10H2,1-2H3/b12-9+ (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-phenylprop-2-en-1-one 308.14 6251270 CHEMBL460618 BXGC0048601 caftaric acid C13H12O9 SWGKAHCIOQPKFW-LOMYTOQZSA-N O=C(O[C@@H]([C@@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m0/s1 (2S,3S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid 312.05 642609 BXGC0048602 n.a C27H42O3 WQLVFSAGQJTQCK-WQTXETNISA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 414.31 BXGC0048603 Galiridoside C15H22O9 RUROMUOJORASTD-VOAFIZDZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@]2(C)O[C@H]2C3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H22O9/c1-14-7(24-14)4-15(20)2-3-21-13(11(14)15)23-12-10(19)9(18)8(17)6(5-16)22-12/h2-3,6-13,16-20H,4-5H2,1H3/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1 (2S,3R,4S,5S,6R)-2-[[(1aR,1bS,2S,5aS,6aS)-5a-hydroxy-1a-methyl-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-b]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 346.13 21604823 BXGC0048604 (7R,8R,7'R)-(+)-Lyoniresinol C22H28O8 ZDVZKBOFCHOPLM-DEYYWGMASA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@H]([C@H]1CO)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18-/m0/s1 (6R,7R,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol 420.18 10409871 CHEMBL1761710 BXGC0048605 n.a C29H42O5 GLMZLVIDTWFRNP-KPGCBNTPSA-N OC(=O)CC[C@@H]1C(=C(C)C)CC[C@H]2[C@@]1(C)CC[C@H]([C@]2(C)Cc1cc(OC(=O)C)cc(c1O)C)C InChI=1S/C29H42O5/c1-17(2)23-8-10-25-28(6,24(23)9-11-26(31)32)13-12-19(4)29(25,7)16-21-15-22(34-20(5)30)14-18(3)27(21)33/h14-15,19,24-25,33H,8-13,16H2,1-7H3,(H,31,32)/t19-,24-,25+,28+,29+/m1/s1 470.3 BXGC0048606 Methyl Betulonate C31H48O3 XXCPTCZYFSRIGU-DSBZJMBESA-N COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C InChI=1S/C31H48O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,28-,29+,30+,31-/m0/s1 methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate 468.36 10766700 CHEMBL376266 BXGC0048607 n.a C19H23NO3 CLWOXNLVWMXBRD-QGZVFWFLSA-N COc1cc2CC[N+]([C@@H](c2cc1[O-])Cc1ccc(cc1)O)(C)C InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/t17-/m1/s1 313.17 BXGC0048608 3beta-[2-O-(alpha-L-Rhamnopyranosyl)-beta-D-glucopyranosyloxy]-12alpha,16beta-dihydroxy-5alpha-cycloartane-24-one C42H70O13 IXNGLCDUWRRSMU-RIIXZEMISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)C[C@H](O)[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H70O13/c1-19(2)22(44)10-9-20(3)29-23(45)15-39(7)26-12-11-25-38(5,6)28(13-14-41(25)18-42(26,41)16-27(46)40(29,39)8)54-37-35(33(50)31(48)24(17-43)53-37)55-36-34(51)32(49)30(47)21(4)52-36/h19-21,23-37,43,45-51H,9-18H2,1-8H3/t20-,21+,23+,24-,25+,2 782.48 46848677 CHEMBL1163138 BXGC0048609 fibleucin C20H20O6 KVIOMDMYQSLLQA-UHFFFAOYSA-N O=C1OC(CC2(C1=CCC1(C2C2C=CC1(O)C(=O)O2)C)C)c1cocc1 InChI=1S/C20H20O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h3-5,7-8,10,13-15,23H,6,9H2,1-2H3 356.13 56678199 BXGC0048610 Scutehenanine A C26H31NO6 RWNSVOOPOYYRLS-GLTZHHDWSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)O)C InChI=1S/C26H31NO6/c1-16-7-5-9-19-24(2,11-10-17-13-20(28)32-15-17)26(4,31)22(21(29)25(16,19)3)33-23(30)18-8-6-12-27-14-18/h6-8,10-14,19,21-22,29,31H,5,9,15H2,1-4H3/b11-10+/t19-,21+,22+,24-,25+,26+/m1/s1 [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate 453.22 44556879 CHEMBL1078786 BXGC0048611 n.a C31H52O3 KODHIHGBCAPDKG-WTAJLJKGSA-N CO[C@H]1O[C@]2(C)CC[C@@]31CC[C@@]1([C@@H]([C@H]3[C@@H]2C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C31H52O3/c1-19-24-20-9-10-22-27(4)13-12-23(32)26(2,3)21(27)11-14-29(22,6)28(20,5)15-17-31(24)18-16-30(19,7)34-25(31)33-8/h19-25,32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27-,28+,29+,30+,31-/m0/s1 472.39 BXGC0048612 n.a C16H24O3 OJRHQPUPEZWDBF-TZMCWYRMSA-N COC(=O)C(=CCC[C@H]([C@H]1CCC(=CC1=O)C)C)C InChI=1S/C16H24O3/c1-11-8-9-14(15(17)10-11)12(2)6-5-7-13(3)16(18)19-4/h7,10,12,14H,5-6,8-9H2,1-4H3/t12-,14-/m1/s1 264.17 BXGC0048613 Arisanschinin M C28H34O9 GHEBHJULQBRZNT-RKZUNUFISA-N COc1c(OC)cc2c(c1OC)c1c3C[C@@H]([C@@H]([C@H]2OC(=O)[C@@](Oc1c1c(c3)OCO1)(C)[C@@H](CO)C)C)C InChI=1S/C28H34O9/c1-13-8-16-9-19-24(35-12-34-19)26-20(16)21-17(10-18(31-5)23(32-6)25(21)33-7)22(15(13)3)36-27(30)28(4,37-26)14(2)11-29/h9-10,13-15,22,29H,8,11-12H2,1-7H3/t13-,14+,15-,22+,28+/m0/s1 514.22 71521607 CHEMBL2313593 BXGC0048614 n.a C16H23NO GVXYCOGZGQWTFZ-LLNWESEBSA-N C[C@@H](CC)CN=C(/C=C\CCCCC#CC#C)O InChI=1S/C16H23NO/c1-4-6-7-8-9-10-11-12-13-16(18)17-14-15(3)5-2/h1,12-13,15H,5,8-11,14H2,2-3H3,(H,17,18)/b13-12-/t15-/m0/s1 245.18 BXGC0048615 Kamogenin C27H40O5 VSDHOXTXGGJBPB-SKCJSLLKSA-N CC1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CC=C3[C@](C1CC2=O)(C)CC([C@@H](C3)O)O)C InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h5,14-15,17-22,24,28-29H,6-13H2,1-4H3/t14?,15?,17?,18?,19?,20-,21?,22?,24?,25+,26-,27?/m1/s1 444.29 5318775 BXGC0048616 n.a C29H50O KZJWDPNRJALLNS-CQXWNKEUSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23-,24-,25-,26-,27-,28+,29-/m1/s1 414.39 BXGC0048617 3- -PROPAN-1-OL C12H18O4 IBRWTCISGCXHQZ-UHFFFAOYSA-N OCCCc1cc(OC)c(c(c1)OC)OC InChI=1S/C12H18O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h7-8,13H,4-6H2,1-3H3 3-(3,4,5-trimethoxyphenyl)propan-1-ol 226.12 6428843 CHEMBL2088632 BXGC0048618 n.a C30H46O3 MZPNVEOVZSHYMZ-RCVAGVCBSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22-,23+,27-,28+,29-,30+/m1/s1 454.34 BXGC0048619 n.a C22H30O7 RCYULYLGINZBIT-YWAGRQFYSA-N OO[C@@]1(C)CC/C=C(\C)/[C@H](OC(=O)C)[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]2[C@@](C/C=C/1)(C)O2 InChI=1S/C22H30O7/c1-13-8-6-9-21(4,29-25)10-7-11-22(5)17(28-22)12-16-14(2)20(24)27-19(16)18(13)26-15(3)23/h7-8,10,16-19,25H,2,6,9,11-12H2,1,3-5H3/b10-7+,13-8+/t16-,17+,18+,19-,21+,22+/m1/s1 406.2 BXGC0048620 Toralactone-9-O-Gentiobioside C27H32O15 GBGJNKYTLIUCMX-YUMVGKRXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3c(O)c3c(c4)cc(oc3=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27-/m1/s1 10-hydroxy-7-methoxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one 596.17 5317701 50133155 CHEMBL3634701 BXGC0048621 wilforlide A C30H46O3 HHQJBWYXBWOFJY-YLXTXNMFSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C)C[C@@H]1OC2=O)C)C)C InChI=1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1 454.34 158477 CHEMBL484424 BXGC0048622 6-methylgenistein C16H12O5 DPFIBLHIYGLZEN-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)C InChI=1S/C16H12O5/c1-8-12(18)6-13-14(15(8)19)16(20)11(7-21-13)9-2-4-10(17)5-3-9/h2-7,17-19H,1H3 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methylchromen-4-one 284.07 45273092 CHEMBL564769 BXGC0048623 glyyunnansapogenin B C30H48O5 ZXWLSOQCDSAYHO-UHFFFAOYSA-N OCC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(C(C1)O)(C)C(=O)O)C)C)C InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35) 3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 488.35 5317774 BXGC0048624 (4aR,5S,8S,8aR)-1,4a,5,7,8,8a-Hexahydro-4a,5-dihydroxy-5-isopropyl-3,8-dimethylnaphthalene-2,6-dione C15H22O4 UBJXFLRRWCBXGH-OCVOHJKQSA-N CC1=C[C@]2(O)[C@H](CC1=O)[C@@H](C)CC(=O)[C@]2(O)C(C)C InChI=1S/C15H22O4/c1-8(2)15(19)13(17)5-9(3)11-6-12(16)10(4)7-14(11,15)18/h7-9,11,18-19H,5-6H2,1-4H3/t9-,11+,14-,15+/m0/s1 (4aR,5S,8S,8aR)-4a,5-dihydroxy-3,8-dimethyl-5-propan-2-yl-1,7,8,8a-tetrahydronaphthalene-2,6-dione 266.15 102039327 BXGC0048625 Distichamine C18H19NO5 FNYADSSSNOZMIA-KDOFPFPSSA-N COC1=CC(=O)[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1OC InChI=1S/C18H19NO5/c1-21-10-5-14-18(15(20)6-10)3-4-19(14)8-11-12(18)7-13-17(16(11)22-2)24-9-23-13/h6-7,14H,3-5,8-9H2,1-2H3/t14-,18+/m1/s1 329.13 71461758 CHEMBL2146602 BXGC0048626 3beta-[(2-O-beta-D-Glucopyranosyl-alpha-L-arabinopyranosyl)oxy]oleana-12-ene-28-oic acid 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester C53H86O22 FNNMEJXCIARVCO-WGCVIKQWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H86O22/c1-48(2)14-16-53(47(67)75-45-41(66)38(63)35(60)28(72-45)22-69-43-39(64)36(61)33(58)26(19-54)70-43)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)73-46-42(32(57)25(56)21-68-46)74-44-40(65)37(62)34(59)27(20-5 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ox 1074.56 101623720 BXGC0048627 n.a C18H22O5 HVJJUTRMYHBMSA-NSHDSACASA-N CC(CC(=O)OC[C@@H](c1oc2c(c1)cc(c(c2)C(=O)C)O)C)C InChI=1S/C18H22O5/c1-10(2)5-18(21)22-9-11(3)16-7-13-6-15(20)14(12(4)19)8-17(13)23-16/h6-8,10-11,20H,5,9H2,1-4H3/t11-/m0/s1 318.15 BXGC0048628 10,11-Dihydro-4-methoxy-dibenz[b,f]oxepin-2-ol C15H14O3 OZBWMOVXDLPRHR-UHFFFAOYSA-N COc1cc(O)cc2c1Oc1ccccc1CC2 InChI=1S/C15H14O3/c1-17-14-9-12(16)8-11-7-6-10-4-2-3-5-13(10)18-15(11)14/h2-5,8-9,16H,6-7H2,1H3 1-methoxy-5,6-dihydrobenzo[b][1]benzoxepin-3-ol 242.09 44572329 CHEMBL474975 BXGC0048629 (s)-gamma-dodecalactone C12H22O2 WGPCZPLRVAWXPW-NSHDSACASA-N CCCCCCCC[C@H]1CCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3/t11-/m0/s1 (5S)-5-octyloxolan-2-one 198.16 12237820 CHEMBL1269378 BXGC0048630 n.a C31H34O8 CUGZBEHTWRBHKV-AOSINFTKSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C1[C@]14OC(=O)C(=C1C[C@@H]1[C@]([C@@H]4C[C@]3(OO)[C@@H]3[C@H]2C3)(C)[C@@H]2C[C@@H]2C1=C)C)C)/C InChI=1S/C31H34O8/c1-11-14-7-17(14)28(4)15(11)8-16-12(2)27(35)38-31(16)20(28)10-30(39-36)19-9-18(19)29(5)24(30)22(31)21(23(32)25(29)33)13(3)26(34)37-6/h14-15,17-20,25,33,36H,1,7-10H2,2-6H3/b21-13-/t14-,15+,17-,18-,19+,20+,25+,28-,29+,30+,31+/m1/s1 534.23 54671620 CHEMBL3809663 BXGC0048631 8-Prenylquercetin C20H18O7 ZHTTWVRMGWQEOH-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O)C InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15(24)16-17(25)18(26)19(27-20(11)16)10-4-6-12(21)14(23)7-10/h3-4,6-8,21-24,26H,5H2,1-2H3 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)chromen-4-one 370.11 9799499 50240974 CHEMBL193059 BXGC0048632 annosquamosin B C19H32O3 NICDFCNOCPZHTJ-LXGSHKTASA-N OC[C@]1(O)C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(O)CCC1)C InChI=1S/C19H32O3/c1-16-7-3-8-17(2,21)14(16)6-9-18-10-13(4-5-15(16)18)19(22,11-18)12-20/h13-15,20-22H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,18-,19+/m0/s1 308.24 44566886 CHEMBL516819 BXGC0048633 hirsutine C22H28N2O3 NMLUOJBSAYAYEM-CPHCKLLXSA-N CO/C=C(/[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)\C(=O)OC InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13-/t14-,17-,20-/m0/s1 methyl (Z)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 368.21 5351579 CHEMBL1668781 BXGC0048634 Mulberrofuran P C34H22O9 WZXFDNVWWQJWRC-UHFFFAOYSA-N Oc1ccc(c(c1)O)C12Oc3cc(cc(c3c3c2c(c2c(O1)cc(O)cc2)c(c(c3)C)O)O)c1oc2c(c1)ccc(c2)O InChI=1S/C34H22O9/c1-15-8-22-30-25(39)9-17(26-10-16-2-3-19(36)13-27(16)41-26)11-29(30)43-34(23-7-5-18(35)12-24(23)38)32(22)31(33(15)40)21-6-4-20(37)14-28(21)42-34/h2-14,35-40H,1H3 574.13 5319932 BXGC0048635 Licorice glycoside C2 C36H38O16 GSIREHLZHMQJNR-GUEBRSMLSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28+,30+,31-,32+ [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 726.22 101938907 BXGC0048636 Rhynchophylline C22H28N2O4 DAXYUDFNWXHGBE-KAXDATADSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@@]12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1 methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 384.2 5281408 50251393 CHEMBL519266 BXGC0048637 alpha-Boswellic acid C30H48O3 BZXULBWGROURAF-QKBRWELPSA-N OC(=O)[C@@]1(C)[C@H](O)CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(CC1)(C)C)C)C)C InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,26-,27-,28-,29-,30-/m1/s1 (3R,4R,6aR,6bS,8aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 456.36 9955724 BXGC0048638 Berneuxia saponin C C54H86O24 FZCIRIVQLIXAHR-HRUNVSKDSA-N OCC1O[C@@H](OC2C(O[C@@H](C([C@@H]2OC2O[C@H](CO)[C@@H]([C@@H](C2O)OC2OC(C)[C@@H](C(C2O)O)O)O)O)C(=O)O)OC2CCC3([C@H](C2(C)C)CCC2([C@@H]3CC=C3[C@@]2(C)C[C@H](C2(C3CC(C)(C)C(=O)C2)CO)O)C)C)[C@@H](C([C@@H]1O)O)O InChI=1S/C54H86O24/c1-21-31(60)34(63)36(65)45(71-21)75-40-33(62)25(19-56)73-47(39(40)68)76-41-38(67)42(44(69)70)77-48(43(41)78-46-37(66)35(64)32(61)24(18-55)72-46)74-30-12-13-51(6)26(50(30,4)5)11-14-52(7)27(51)10-9-22-23-15-49(2,3)28(58)17-54(23,20-57)29( (2S,4S)-6-[[(4aR,6bS,8R,14aR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-oxo-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-4-[(4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxa 1118.55 5315185 BXGC0048639 Isoamericanoicacidmethylester C17H16O7 KBTSBENUMJYPGS-HZPDHXFCSA-N OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)O)O)C(=O)OC InChI=1S/C17H16O7/c1-22-17(21)10-3-5-13-14(7-10)24-16(15(8-18)23-13)9-2-4-11(19)12(20)6-9/h2-7,15-16,18-20H,8H2,1H3/t15-,16-/m1/s1 methyl (2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylate 332.09 11313558 BXGC0048640 J3.646.357K C16H23NO4 AZXOFPGSNGUUQL-LPPZWSRQSA-N O=C(/C=C/C=C/C(=O)C)CC/C=C/C(=NCC(O)(C)C)O InChI=1S/C16H23NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,21H,6,10,12H2,1-3H3,(H,17,20)/b8-4+,9-5+,11-7+ 293.16 132575014 BXGC0048641 (+)-Verrucosin C20H24O5 GMXMKSFJQLFOSO-HKKFXGGESA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20+/m0/s1 4-[(2R,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 344.16 10736226 CHEMBL3601519 BXGC0048642 Sorbarin C21H20O10 SKKXALUAXPQBOM-UBWQJZERSA-N O[C@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)C)Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(cc1)O InChI=1S/C21H20O10/c1-8-16(24)19(27)20(28)21(29-8)31-14-7-13-15(18(26)17(14)25)11(23)6-12(30-13)9-2-4-10(22)5-3-9/h2-8,16,19-22,24-28H,1H3/t8-,16+,19+,20+,21-/m0/s1 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 11968946 BXGC0048643 Rabdoternin E C21H30O7 UHERRNNNKBWWKU-PMFNZFMJSA-N COC1O[C@@]2(O)[C@H]([C@H]3[C@@]1([C@H](O)CCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](CC1)C(=C)C3=O)O InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15+,16-,17?,19-,20-,21-/m0/s1 394.2 44445766 CHEMBL252115 BXGC0048644 1,2,3,7-Tetramethoxyxanthone C17H16O6 FYLQNKRJVPRLKX-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)c1c(o2)cc(c(c1OC)OC)OC InChI=1S/C17H16O6/c1-19-9-5-6-11-10(7-9)15(18)14-12(23-11)8-13(20-2)16(21-3)17(14)22-4/h5-8H,1-4H3 1,2,3,7-tetramethoxyxanthen-9-one 316.09 14528828 174837 CHEMBL3704821 BXGC0048645 Dehydrofalcarinone C17H20O HLHBDMWPPKHNDQ-KHPPLWFESA-N C=CCCCCC/C=C\CC#CC#CC(=O)C=C InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10- (9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-one 240.15 5281145 BXGC0048646 n.a C21H24O6 MMENDJNDUSJGMJ-KLVKPYHMSA-N COC1=C(C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H](C(=C1)O)C[C@H](C(=C)C)O)O InChI=1S/C21H24O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,15,17,21-22,24-26H,1,10H2,2-3H3/b9-6+/t15-,17+,21+/m0/s1 372.16 BXGC0048647 Euscapholide C8H12O3 AOPJIQXDBLPZDD-NKWVEPMBSA-N C[C@@H](C[C@H]1CC=CC(=O)O1)O InChI=1S/C8H12O3/c1-6(9)5-7-3-2-4-8(10)11-7/h2,4,6-7,9H,3,5H2,1H3/t6-,7+/m0/s1 (2R)-2-[(2S)-2-hydroxypropyl]-2,3-dihydropyran-6-one 156.08 100956117 BXGC0048648 n.a C30H22O8 UKTUEGXCIOJVKY-PSWAGMNNSA-N OCc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(c3C(=O)c3c1cc(CO)cc3O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C30H22O8/c31-11-13-7-17-23(15-3-1-5-19(33)25(15)29(37)27(17)21(35)9-13)24-16-4-2-6-20(34)26(16)30(38)28-18(24)8-14(12-32)10-22(28)36/h1-10,23-24,31-36H,11-12H2/t23-,24+ 510.13 BXGC0048649 rubianthraquinone C16H12O5 FDRWSVGPMGRFGX-UHFFFAOYSA-N COc1c2c(cc(c1C)O)C(=O)c1c(C2=O)ccc(c1)O InChI=1S/C16H12O5/c1-7-12(18)6-11-13(16(7)21-2)15(20)9-4-3-8(17)5-10(9)14(11)19/h3-6,17-18H,1-2H3 3,6-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione 284.07 11044279 BXGC0048650 (3R,3aR,8S,8aR)-3-(3,4-Dihydroxyphenyl)-8-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,8,8a-tetrahydro-1H-indeno[1,2-c]furan-5,7-diol C25H24O8 WVOKVBOSAJHZDQ-AUNXCNCASA-N COc1cc(cc(c1O)OC)[C@@H]1[C@H]2CO[C@H]([C@H]2c2c1c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C25H24O8/c1-31-19-6-12(7-20(32-2)24(19)30)21-15-10-33-25(11-3-4-16(27)17(28)5-11)22(15)14-8-13(26)9-18(29)23(14)21/h3-9,15,21-22,25-30H,10H2,1-2H3/t15-,21-,22+,25+/m1/s1 (1R,3aR,4S,8bR)-1-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-5,7-diol 452.15 101757827 BXGC0048651 DESERPIDINE C32H38N2O8 CVBMAZKKCSYWQR-GASKJRDUSA-N COC(=O)C1C(OC)C(C[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21-,23-,26?,27?,30?/m0/s1 methyl (1S,15R,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 578.26 53486464 BXGC0048652 L-arginine C56H112N36O11 BQBYFXPRRYAIMP-IWLMWFOOSA-N NC(=N)NCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)N=C(O)C)CCCNC(=N)N)O)CCCNC(=N)N)O)CCCNC(=N)N)O)CCCNC(=N)N)O)N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@H](CCCNC(=N)N)O)O)CCCNC(=N)N)O)CCCNC(=N)N)O)CCCNC(=N)N)O InChI=1S/C56H112N36O11/c1-29(93)84-39(95)30(11-2-20-75-48(57)58)85-40(96)31(12-3-21-76-49(59)60)86-41(97)32(13-4-22-77-50(61)62)87-42(98)33(14-5-23-78-51(63)64)88-43(99)34(15-6-24-79-52(65)66)89-44(100)35(16-7-25-80-53(67)68)90-45(101)36(17-8-26-81-54(69) (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminome 1464.93 49769220 BXGC0048653 n.a C36H40O10 RNHZJCFJGXQTMF-FFFPGLKQSA-N C=C[C@]1(C)CC(=O)[C@@H]2[C@](C1=O)(O)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25+,26-,27+,28+,29-,34-,35-,36-/m1/s1 632.26 BXGC0048654 trans-3-Pentenal C5H8O WUCQRXWCJPCWTQ-UHFFFAOYSA-N O=CCC=CC InChI=1S/C5H8O/c1-2-3-4-5-6/h2-3,5H,4H2,1H3 pent-3-enal 84.06 111089 BXGC0048655 Macrostemonoside D C53H86O24 UMJXUWDTBAXFNN-GSQILXGZSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H](C1OC1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C53H86O24/c1-21-8-13-53(68-19-21)22(2)34-29(77-53)15-28-26-7-6-24-14-25(9-11-51(24,4)27(26)10-12-52(28,34)5)69-47-43(66)40(63)44(32(18-56)72-47)74-50-46(76-49-42(65)39(62)36(59)31(17-55)71-49)45(37(60)33(73-50)20-67-23(3)57)75-48-41(64)38(61)35(5 1106.55 11968716 BXGC0048656 Clusiaphenone B C23H26O4 DGDGUAUJFQUJRX-UHFFFAOYSA-N CC(=CCc1c(O)c(C(=O)c2ccccc2)c(c(c1O)CC=C(C)C)O)C InChI=1S/C23H26O4/c1-14(2)10-12-17-21(25)18(13-11-15(3)4)23(27)19(22(17)26)20(24)16-8-6-5-7-9-16/h5-11,25-27H,12-13H2,1-4H3 phenyl-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]methanone 366.18 14282626 BXGC0048657 Pyridoxamine C8H12N2O2 NHZMQXZHNVQTQA-UHFFFAOYSA-N NCc1c(CO)cnc(c1O)C InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol 168.09 1052 PXM CHEMBL593019 BXGC0048658 (3R,5R)-3-Acetoxy-5-Hydroxy-1,7-Bis(4-Hydroxyphenyl)Heptane C21H26O5 FMFLPOLVWWPIPP-NHCUHLMSSA-N O[C@@H](C[C@H](OC(=O)C)CCc1ccc(cc1)O)CCc1ccc(cc1)O InChI=1S/C21H26O5/c1-15(22)26-21(13-7-17-4-10-19(24)11-5-17)14-20(25)12-6-16-2-8-18(23)9-3-16/h2-5,8-11,20-21,23-25H,6-7,12-14H2,1H3/t20-,21-/m1/s1 [(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl] acetate 358.18 54577122 CHEMBL1824573 BXGC0048659 n.a C17H24O2 QWCNQXNAFCBLLV-NEXKZYMUSA-N CCCCCCC/C=C/[C@H](C#CC#C[C@H](C=C)O)O InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+/t16-,17+/m0/s1 (3S,8R,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol 260.18 91973785 BXGC0048660 ginsenoside Rb2 C53H90O22 NODILNFGTFIURN-GZPRDHCNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1 InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)7 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan 1078.59 6917976 CHEMBL449303 BXGC0048661 Nicardipine Hydrochloride C26H29N3O6.ClH AIKVCUNQWYTVTO-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C.Cl InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydron;chloride 479.21 41114 CHEMBL1200326 BXGC0048662 Machillene C29H36O2 CTHDLZOITPXSJS-IZPZBTDASA-N CC(C(=C)C[C@@H]1O[C@H]1c1ccc(cc1)C)CC(C(=C)C[C@@H]1O[C@H]1c1ccc(cc1)C)C InChI=1S/C29H36O2/c1-18-7-11-24(12-8-18)28-26(30-28)16-22(5)20(3)15-21(4)23(6)17-27-29(31-27)25-13-9-19(2)10-14-25/h7-14,20-21,26-29H,5-6,15-17H2,1-4H3/t20?,21?,26-,27-,28-,29-/m0/s1 (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane 416.27 11395937 BXGC0048663 2,2-DIMETHYLPENTANE C7H16 CXOWYJMDMMMMJO-UHFFFAOYSA-N CCCC(C)(C)C InChI=1S/C7H16/c1-5-6-7(2,3)4/h5-6H2,1-4H3 2,2-dimethylpentane 100.13 11542 BXGC0048664 Iristectorin A C23H24O12 HFODKTZIQVSGJO-ZVIVNLKOSA-N OCC1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(c(c2)O)OC)C([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15?,18-,20+,21?,23-/m1/s1 5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 492.13 44257353 BXGC0048665 Nigrifactin C12H17N DHQABWCNLXWKMG-ILWUCBPQSA-N C/C=C/C=C/C=C/C1=NCCCC1 InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+ 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine 175.14 5281688 BXGC0048666 n.a C20H34O4 KMGLSHJNTMTELI-MUCFCNGQSA-N C[C@@H]1CC[C@H]2O[C@]2(C)CC/C(=C\[C@H]([C@@](CC(=O)C1)(C)O)O)/C(C)C InChI=1S/C20H34O4/c1-13(2)15-8-9-20(5)18(24-20)7-6-14(3)10-16(21)12-19(4,23)17(22)11-15/h11,13-14,17-18,22-23H,6-10,12H2,1-5H3/b15-11+/t14-,17-,18-,19+,20-/m1/s1 338.25 BXGC0048667 2-Methylpentacosane C26H54 ZRNSSRODJSSVEJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(C)C InChI=1S/C26H54/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2)3/h26H,4-25H2,1-3H3 2-methylpentacosane 366.42 526118 BXGC0048668 Shorealactone C34H28O12 BCXLPQSOXFZGRX-QDOVTSBLSA-N Oc1ccc(cc1)[C@@H]1O[C@]23[C@]([C@H]1c1cc(O)cc4c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O4)c1ccc(cc1)O)(O)C(=O)O[C@@H]3[C@H](CO2)O InChI=1S/C34H28O12/c35-18-5-1-15(2-6-18)29-26(17-9-20(37)11-21(38)10-17)27-23(12-22(39)13-25(27)44-29)28-30(16-3-7-19(36)8-4-16)46-34-31(24(40)14-43-34)45-32(41)33(28,34)42/h1-13,24,26,28-31,35-40,42H,14H2/t24-,26+,28-,29-,30-,31+,33+,34+/m0/s1 628.16 101267493 BXGC0048669 n.a C60H96O27 YXVZVHOKUKMUEM-OIWXVTCKSA-N COC(=O)[C@H]1O[C@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@]2([C@H]3CC=C3[C@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@H]([C@@H]3O)O)O[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)C)C)[C@H]([C@H]([C@H]1O[ InChI=1S/C60H96O27/c1-24-33(63)36(66)41(71)50(79-24)84-45-28(22-62)81-49(43(73)38(45)68)78-23-29-35(65)37(67)42(72)52(82-29)87-54(76)60-18-16-55(2,3)20-26(60)25-10-11-31-57(6)14-13-32(56(4,5)30(57)12-15-59(31,8)58(25,7)17-19-60)83-53-44(74)39(69)46(47(86- 1248.61 BXGC0048670 Caulolactone B C15H22O2 ZZEKLJSJUUZCFB-CORIIIEPSA-N CC(=C)[C@@H]1CC[C@@]2([C@H]1CC(=C(C)C)C(=O)O2)C InChI=1S/C15H22O2/c1-9(2)11-6-7-15(5)13(11)8-12(10(3)4)14(16)17-15/h11,13H,1,6-8H2,2-5H3/t11-,13-,15+/m0/s1 (4aS,5R,7aR)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one 234.16 71720006 CHEMBL2332426 BXGC0048671 alpha-Santalene C15H24 KWFJIXPIFLVMPM-PEGGXJLSSA-N CC(=CCC[C@]1(C)C2C[C@@H]3C1(C)[C@@H]3C2)C InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11?,12-,13+,14-,15?/m1/s1 (1S,2R,7R)-6,7-dimethyl-7-(4-methylpent-3-enyl)-2,3,4,5-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptane 204.19 12315252 BXGC0048672 bemeuxin C30H48O5 GXFKYAQDKJGESG-WVOAZUQZSA-N OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CCC3[C@]4(C)CCC(=O)C3(C)C)[C@H]2CC([C@H]([C@@H]1O)O)(C)C)C InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-20,22-24,31,33-35H,9-16H2,1-7H3/t18-,19?,20-,22-,23+,24+,27+,28-,29-,30+/m1/s1 (6aR,6bS,8R,8aR,9R,10R,12aR,14aR,14bR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 488.35 6454841 BXGC0048673 n.a C20H28O6 BKPHLWHAKWWBPZ-VQTJNVASSA-N CC(=CCC(=O)[C@@]1(O)C(=C(C(=O)[C@@]1(O)CC=C(C)C)C(=O)C(C)C)O)C InChI=1S/C20H28O6/c1-11(2)7-8-14(21)20(26)18(24)15(16(22)13(5)6)17(23)19(20,25)10-9-12(3)4/h7,9,13,24-26H,8,10H2,1-6H3/t19-,20+/m0/s1 364.19 BXGC0048674 n.a C50H63BrO16 NJWVTCNYKWXLEH-RJNQTABBSA-N COc1ccc(c(c1C(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2[C@@]3(C)C(=O)OC3=C(O)[C@]4(OC3=O)C[C@@H](C)C(=C[C@H]4/C=C/CCCC2)C(=O)O)O[C@@H]([C@H]1O)C)C)Br InChI=1S/C50H63BrO16/c1-24-23-50-29(20-31(24)45(55)56)13-10-8-7-9-12-28-16-17-30-32(49(28,5)48(59)66-43(44(50)54)47(58)67-50)14-11-15-35(30)63-38-21-34(52)42(27(4)62-38)65-39-22-37(41(53)26(3)61-39)64-46(57)40-25(2)33(51)18-19-36(40)60-6/h10,13,16-20,24,2 998.33 BXGC0048675 n.a C33H45NO11 XUHJBXVYNBQQBD-VNOXMADESA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28-,30+,31 631.3 BXGC0048676 Navenone A C15H15NO MJNYHZWCFFQCRW-ZUFLRRBNSA-N CC(=O)/C=C/C=C/C=C/C=C/c1cccnc1 InChI=1S/C15H15NO/c1-14(17)9-6-4-2-3-5-7-10-15-11-8-12-16-13-15/h2-13H,1H3/b4-2+,5-3+,9-6+,10-7+ (3E,5E,7E,9E)-10-pyridin-3-yldeca-3,5,7,9-tetraen-2-one 225.12 10944128 BXGC0048677 n.a C35H42O12 UXAJPCGBDGLQRG-UALRYOCGSA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)c1ccccc1)C1=C(C)[C@H]3C[C@]1([C@H]2OC(=O)C)C(C)(C)O3)OC(=O)C InChI=1S/C35H42O12/c1-17-23-15-34(32(6,7)47-23)26(17)27(45-31(40)22-12-10-9-11-13-22)29(43-19(3)37)33(8)24(42-18(2)36)14-25-35(16-41-25,46-21(5)39)28(33)30(34)44-20(4)38/h9-13,23-25,27-30H,14-16H2,1-8H3/t23-,24+,25-,27-,28+,29+,30+,33-,34+,35+/m1/s1 654.27 16097754 BXGC0048678 Dihydroisomorellin C33H38O7 ORNMPVMTDJIPQS-NXABCWRFSA-N O=C/C(=C/C[C@@]12OC(C3[C@@]42Oc2c(CC=C(C)C)c5OC(C)(C)C=Cc5c(c2C(=O)C4C[C@H](C1=O)C3)O)(C)C)/C InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10+/t19-,22?,23?,32+,33-/m0/s1 546.26 16078255 CHEMBL3809753 BXGC0048679 tms-linoleate C21H40O2Si MXGBYOVWUYSJSN-UTJQPWESSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C InChI=1S/C21H40O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h9-10,12-13H,5-8,11,14-20H2,1-4H3/b10-9-,13-12- trimethylsilyl (9Z,12Z)-octadeca-9,12-dienoate 352.28 5352430 BXGC0048680 Lachnophyllol acetate C12H14O2 MBPOFHHSNKUQAY-MDZDMXLPSA-N CCCC#CC#C/C=C/COC(=O)C InChI=1S/C12H14O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h9-10H,3-4,11H2,1-2H3/b10-9+ [(E)-dec-2-en-4,6-diynyl] acetate 190.1 5318914 BXGC0048681 n.a C19H22O7 KKGVDBBMEXXFGZ-WSCYPDPLSA-N O=C1O[C@H]2[C@H]([C@@H]1[C@@]1(C)C(=O)C=C3[C@@]([C@@H]1[C@@H]2O)(C)[C@@H](O)C(=O)[C@@H]1[C@@]3(C)O1)C InChI=1S/C19H22O7/c1-6-9-16(24)25-12(6)10(21)13-17(2)7(5-8(20)18(9,13)3)19(4)15(26-19)11(22)14(17)23/h5-6,9-10,12-15,21,23H,1-4H3/t6-,9-,10+,12-,13-,14-,15+,17+,18+,19-/m0/s1 362.14 BXGC0048682 Dibromacrolein C3H2Br2O DNBBIPGUJIGEQY-UHFFFAOYSA-N O=CC=C(Br)Br InChI=1S/C3H2Br2O/c4-3(5)1-2-6/h1-2H 3,3-dibromoprop-2-enal 211.85 13013106 BXGC0048683 4-deoxypyridoxine C8H11NO2 KKOWAYISKWGDBG-UHFFFAOYSA-N OCc1cnc(c(c1C)O)C InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol 153.08 6094 CHEMBL3244689 BXGC0048684 3-[2-(1,3-Benzodioxol-5-Yl)Ethyl]-5-Methoxyphenol C16H16O4 WXLWYVQONUUBMT-UHFFFAOYSA-N COc1cc(CCc2ccc3c(c2)OCO3)cc(c1)O InChI=1S/C16H16O4/c1-18-14-7-12(6-13(17)9-14)3-2-11-4-5-15-16(8-11)20-10-19-15/h4-9,17H,2-3,10H2,1H3 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methoxyphenol 272.1 637412 50346821 CHEMBL1796012 BXGC0048685 n.a C30H37NO5 YOSIWRQXBHJIKL-RSSOGLFISA-N CC(=O)O[C@@H]1/C=C/[C@H](C)C(=O)[C@H](C/C=C/[C@@H]2[C@]31C(=N[C@H]([C@@H]3[C@H](C)C(=C)[C@H]2O)Cc1ccccc1)O)C InChI=1S/C30H37NO5/c1-17-10-9-13-23-28(34)20(4)19(3)26-24(16-22-11-7-6-8-12-22)31-29(35)30(23,26)25(36-21(5)32)15-14-18(2)27(17)33/h6-9,11-15,17-19,23-26,28,34H,4,10,16H2,1-3,5H3,(H,31,35)/b13-9+,15-14+/t17-,18-,19+,23-,24-,25+,26-,28+,30+/m0/s1 491.27 BXGC0048686 n.a C39H64O14 OHOKNIJIKKEEJI-SCTMYOIXSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H64O14/c1-18(17-49-35-33(46)31(44)29(42)26(15-40)51-35)7-12-39(48)19(2)28-25(53-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)50-36-34(47)32(45)30(43)27(16-41)52-36/h5,18-19,21-36,40-48H,6-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+, 756.43 BXGC0048687 n.a C39H48N2O9 MFTJRTUKCOVIMD-UNOGEPKGSA-N C/C=C(/c1cc(=O)c2c(o1)c1C(=O)c3c(O)c(cc(c3C(=O)c1cc2C)[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)N(C)C)O)[C@H]1O[C@H](C)[C@H]([C@](C1)(C)N(C)C)O)\C InChI=1S/C39H48N2O9/c1-11-17(2)26-15-25(42)29-18(3)12-23-31(37(29)50-26)36(46)32-30(35(23)45)21(27-14-24(40(7)8)33(43)19(4)48-27)13-22(34(32)44)28-16-39(6,41(9)10)38(47)20(5)49-28/h11-13,15,19-20,24,27-28,33,38,43-44,47H,14,16H2,1-10H3/b17-11+/t19-,20-,24 688.34 BXGC0048688 Lochnerinine C22H26N2O4 YKTXUUJZENEUGL-VJQCKQCPSA-N COc1ccc2c(c1)NC1=C(C[C@@]3(C4C21CCN4CC1C3O1)CC)C(=O)OC InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16?,18?,20?,21-,22?/m0/s1 382.19 5319063 BXGC0048689 Sorbic Acid C6H8O2 WSWCOQWTEOXDQX-MQQKCMAXSA-N C/C=C/C=C/C(=O)O InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ (2E,4E)-hexa-2,4-dienoic acid 112.05 643460 CHEMBL250212 BXGC0048690 (+)-Caryachine C19H19NO4 SMMBTQGVTOTRAA-HUUCEWRRSA-N COc1cc2c(cc1O)C[C@H]1N([C@@H]2Cc2c1cc1c(c2)OCO1)C InChI=1S/C19H19NO4/c1-20-14-3-10-5-16(21)17(22-2)7-12(10)15(20)4-11-6-18-19(8-13(11)14)24-9-23-18/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m1/s1 325.13 12305286 BXGC0048691 n.a C16H16O4 SIOAIWJGWNUSDR-ZDUSSCGKSA-N COc1c2Oc3ccccc3[C@H](Cc2cc(c1C)O)O InChI=1S/C16H16O4/c1-9-12(17)7-10-8-13(18)11-5-3-4-6-14(11)20-16(10)15(9)19-2/h3-7,13,17-18H,8H2,1-2H3/t13-/m0/s1 272.1 BXGC0048692 Pratorimine C16H11NO3 BQBSEIUTJXPVJP-UHFFFAOYSA-N COc1cc2c(cc1O)c1cccc3c1n(c2=O)cc3 InChI=1S/C16H11NO3/c1-20-14-8-12-11(7-13(14)18)10-4-2-3-9-5-6-17(15(9)10)16(12)19/h2-8,18H,1H3 265.07 5488695 BXGC0048693 n.a C47H74O19 QCEPMQSWPIBYMJ-JMOOZDBQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)C(=O)O)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O19/c1-42(2)13-15-47(41(60)66-39-36(57)33(54)31(52)25(64-39)20-62-37-35(56)32(53)30(51)24(18-48)63-37)16-14-44(4)21(22(47)17-42)7-8-26-43(3)11-10-28(65-38-34(55)29(50)23(49)19-61-38)46(6,40(58)59)27(43)9-12-45(26,44)5/h7,22-39,48-57H,8-20H2 (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3 942.48 24179958 BXGC0048694 aegelinoside A C24H29NO8 ZWNXGPYGBYQKIY-ODZYCVCSSA-N OC[C@H]1O[C@@H](O[C@@H](c2ccc(cc2)OC)CN=C(/C=C/c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H29NO8/c1-31-17-10-8-16(9-11-17)18(13-25-20(27)12-7-15-5-3-2-4-6-15)32-24-23(30)22(29)21(28)19(14-26)33-24/h2-12,18-19,21-24,26,28-30H,13-14H2,1H3,(H,25,27)/b12-7+/t18-,19-,21-,22+,23-,24-/m1/s1 (E)-N-[(2S)-2-(4-methoxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-phenylprop-2-enamide 459.19 44579743 CHEMBL491204 BXGC0048695 n.a C15H20Br2O2 ZFUYDSOHVJVQNB-BNTGEJNYSA-N CC[C@@H]([C@H]1CC=CC[C@H]2[C@@H](O1)C[C@H](O2)C=C=CBr)Br InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5-,11-,12+,13-,14+,15+/m1/s1 389.98 BXGC0048696 n.a C13H14O4 BLZODKWLXWVJLS-CYBMUJFWSA-N OC[C@@]1(C)CC(=O)c2c(O1)ccc(c2)C(=O)C InChI=1S/C13H14O4/c1-8(15)9-3-4-12-10(5-9)11(16)6-13(2,7-14)17-12/h3-5,14H,6-7H2,1-2H3/t13-/m1/s1 234.09 BXGC0048697 Genkwadaphnin 20-palmitate C50H64O11 LYYPJEFOTGICOP-LAWOVUQCSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@]12O[C@H]2[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@]([C@@H]1O)(O)C(=O)C(=C2)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 InChI=1S/C50H64O11/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-29-38(51)56-31-46-42(58-46)39-43-48(32(2)3)41(57-44(53)35-25-20-18-21-26-35)34(5)49(39,37-30-33(4)40(52)47(37,55)45(46)54)61-50(59-43,60-48)36-27-22-19-23-28-36/h18-23,25-28,30,34,37,39,41-43,45,54- 840.44 101006324 BXGC0048698 Karounidiol 3-benzoate C37H52O3 QTSNHJFHQLIOGA-CXDMAYOCSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)C1(C)CC=C3C(=CCC4[C@]3(C)CCC(C4(C)C)OC(=O)c3ccccc3)[C@]1(CC2)C)C InChI=1S/C37H52O3/c1-32(2)28-14-13-27-26(35(28,5)17-16-30(32)40-31(39)25-11-9-8-10-12-25)15-18-37(7)29-23-33(3,24-38)19-20-34(29,4)21-22-36(27,37)6/h8-13,15,28-30,38H,14,16-24H2,1-7H3/t28?,29-,30?,33-,34-,35-,36-,37?/m1/s1 [(6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] benzoate 544.39 5318781 BXGC0048699 Obaberine C38H42N2O6 FBCXFKWMGIWMJQ-IHLOFXLRSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1 622.3 100231 50241642 CHEMBL464525 BXGC0048700 xanthatin C15H18O3 RBRPTFMVULVGIC-MDKNCZOUSA-N CC(=O)/C=C/C1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14+/m0/s1 (3aR,7S,8aR)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one 246.13 11694445 233133 CHEMBL2380788 BXGC0048701 mamanine C15H22N2O2 JAUFYQKXSPWZRV-YRGRVCCFSA-N OC[C@H]1C[C@H](CN2[C@@H]1CCCC2)c1cccc(n1)O InChI=1S/C15H22N2O2/c18-10-12-8-11(13-4-3-6-15(19)16-13)9-17-7-2-1-5-14(12)17/h3-4,6,11-12,14,18H,1-2,5,7-10H2,(H,16,19)/t11-,12-,14-/m1/s1 6-[(1S,3R,9aR)-1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]-1H-pyridin-2-one 262.17 3085182 BXGC0048702 Rel-Saurulignan D C21H26O6 IQTGLBVEPWUBII-OLZOCXBDSA-N COc1cc(OC)c(cc1C[C@@H]([C@@H](Cc1cc2OCOc2cc1O)C)C)O InChI=1S/C21H26O6/c1-12(5-14-8-20-21(9-16(14)22)27-11-26-20)13(2)6-15-7-17(23)19(25-4)10-18(15)24-3/h7-10,12-13,22-23H,5-6,11H2,1-4H3/t12-,13+/m1/s1 6-[(2R,3S)-4-(5-hydroxy-2,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol 374.17 76310170 CHEMBL3104947 BXGC0048703 n.a C30H30O7 QFVCWQNGOCGQJL-WBWMHPCXSA-N COc1cc(/C=C/C(=O)C([C@@H](Cc2ccc(cc2)C)O)C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C30H30O7/c1-19-4-6-20(7-5-19)16-27(35)30(25(33)14-10-21-8-12-23(31)28(17-21)36-2)26(34)15-11-22-9-13-24(32)29(18-22)37-3/h4-15,17-18,27,30-32,35H,16H2,1-3H3/b14-10+,15-11+/t27-/m1/s1 502.2 BXGC0048704 Butoxyethoxyethanol C8H18O3 ZNQOETZUGRUONW-UHFFFAOYSA-N CCCCOCCOC(O)C InChI=1S/C8H18O3/c1-3-4-5-10-6-7-11-8(2)9/h8-9H,3-7H2,1-2H3 1-(2-butoxyethoxy)ethanol 162.13 41088 BXGC0048705 1-(2,4-dihydroxy-3-prenylphenyl)-3-(4-hydroxyphenyl)propane C20H24O3 WZEOJTUGVWIAGT-UHFFFAOYSA-N CC(=CCc1c(O)ccc(c1O)CCCc1ccc(cc1)O)C InChI=1S/C20H24O3/c1-14(2)6-12-18-19(22)13-9-16(20(18)23)5-3-4-15-7-10-17(21)11-8-15/h6-11,13,21-23H,3-5,12H2,1-2H3 4-[3-(4-hydroxyphenyl)propyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol 312.17 10913975 CHEMBL457263 BXGC0048706 Paucin C23H32O10 GUDGKGBWXIZDPA-UHFFFAOYSA-N CC(=O)OCC1OC(OC2CC(=O)C3(C2C(C)CC2C(C3)C(=C)C(=O)O2)C)C(C(C1O)O)O InChI=1S/C23H32O10/c1-9-5-13-12(10(2)21(29)31-13)7-23(4)16(25)6-14(17(9)23)32-22-20(28)19(27)18(26)15(33-22)8-30-11(3)24/h9,12-15,17-20,22,26-28H,2,5-8H2,1,3-4H3 [6-[(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 468.2 5198706 BXGC0048707 trans-2-hydroxyisoxypropyl-3-hydroxy-7-isopentene-2,3-dihydrobenzofuran-5-carboxylic acid C17H22O5 AYTRSZSGVDVZHC-ZFWWWQNUSA-N CC(=CCc1cc(cc2c1O[C@@H]([C@H]2O)C(O)(C)C)C(=O)O)C InChI=1S/C17H22O5/c1-9(2)5-6-10-7-11(16(19)20)8-12-13(18)15(17(3,4)21)22-14(10)12/h5,7-8,13,15,18,21H,6H2,1-4H3,(H,19,20)/t13-,15-/m0/s1 (2S,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid 306.15 70697841 BXGC0048708 Maslinic acid C30H48O4 MDZKJHQSJHYOHJ-VCVATUJPSA-N OC1C[C@@]2(C)C(C([C@H]1O)(C)C)CC[C@@]1(C2CC=C2C1(C)CCC1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21?,22?,23-,27-,28?,29+,30?/m0/s1 (6bR,10R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 71684595 BXGC0048709 jolkinolide E C20H28O2 ZXEVPUOHSXARBR-VIPLHTEESA-N O=C1O[C@H]2C(=C1C)C=C1[C@@H](C2)[C@]2(C)CCCC([C@H]2CC1)(C)C InChI=1S/C20H28O2/c1-12-14-10-13-6-7-17-19(2,3)8-5-9-20(17,4)15(13)11-16(14)22-18(12)21/h10,15-17H,5-9,11H2,1-4H3/t15-,16-,17-,20+/m1/s1 (4aR,10aR,11aR,11bR)-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one 300.21 5318716 BXGC0048710 1-hydroxy taxuspine C C35H42O10 XQLJYGLHZIUECS-GLESJUERSA-N O=C(O[C@H]1CC[C@@]2([C@@]3(C1=C)[C@H](OC(=O)C)[C@]1(C([C@@]3([C@H](C)C(=O)C1)[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)C)O)C)/C=C/c1ccccc1 InChI=1S/C35H42O10/c1-19-25(39)18-33(41)30(44-23(5)38)35-20(2)26(45-27(40)15-14-24-12-10-9-11-13-24)16-17-32(35,8)28(42-21(3)36)29(43-22(4)37)34(19,35)31(33,6)7/h9-15,19,26,28-30,41H,2,16-18H2,1,3-8H3/b15-14+/t19-,26+,28+,29+,30-,32+,33-,34-,35-/m1/s1 622.28 15923424 CHEMBL502917 BXGC0048711 vasicoline C19H21N3 SAEPCOKFKLLTED-UHFFFAOYSA-N CN(c1ccccc1C1CCN2C1=Nc1ccccc1C2)C InChI=1S/C19H21N3/c1-21(2)18-10-6-4-8-15(18)16-11-12-22-13-14-7-3-5-9-17(14)20-19(16)22/h3-10,16H,11-13H2,1-2H3 N,N-dimethyl-2-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)aniline 291.17 626005 BXGC0048712 6alpha-Hydroxy-EPIA C19H30O3 ACXNWFRSEGWJGF-GVJJLUTMSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H30O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-16,20-21H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16-,18+,19-/m0/s1 (3S,5S,6S,8R,9S,10R,13S,14S)-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one 306.22 15917986 BXGC0048713 3beta,11alpha-dihydroxyergosta-8,24(28)-dien-7-one C28H44O3 IWSQIMKLMWQADE-MOKAYLCWSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)C1=C2[C@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-25-23(30)14-19-13-20(29)11-12-27(19,5)26(25)24(31)15-28(21,22)6/h16,18-22,24,29,31H,3,7-15H2,1-2,4-6H3/t18-,19-,20+,21-,22+,24-,27+,28-/m1/s1 428.33 50899855 CHEMBL1631980 BXGC0048714 aflatoxin G1 C17H12O7 XWIYFDMXXLINPU-WNWIJWBNSA-N COc1cc2O[C@@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3 InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1 328.06 2724361 BXGC0048715 n.a C20H24O4 USFPRMRLELMJPI-GSRSPFDZSA-N O[C@@H]1C[C@@H]2[C@](C3=C1C(=O)C1=C(C)C(=O)O[C@H]1C3)(C)CC[C@@H]1[C@@]2(C)C1 InChI=1S/C20H24O4/c1-9-15-13(24-18(9)23)6-11-16(17(15)22)12(21)7-14-19(11,2)5-4-10-8-20(10,14)3/h10,12-14,21H,4-8H2,1-3H3/t10-,12+,13-,14+,19+,20+/m0/s1 328.17 BXGC0048716 6-(o-hydroxybenzylamino)-2-methylthio-9-beta-d-glucofuranosylpurine C19H23N5O6S IFUUHIRDBFGNJB-LWWONICKSA-N OC[C@H]([C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1nc(SC)nc2NCc1ccccc1O)O InChI=1S/C19H23N5O6S/c1-31-19-22-16(20-6-9-4-2-3-5-10(9)26)12-17(23-19)24(8-21-12)18-14(29)13(28)15(30-18)11(27)7-25/h2-5,8,11,13-15,18,25-29H,6-7H2,1H3,(H,20,22,23)/t11-,13-,14-,15-,18-/m1/s1 449.14 129829071 BXGC0048717 n.a C21H30O4 RBOFUIKHKQRVJQ-XFQAVAEZSA-N COc1c(O)c2c(cc1C(C)C)C(=O)C[C@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C21H30O4/c1-11(2)12-9-13-14(22)10-15-20(3,4)16(23)7-8-21(15,5)17(13)18(24)19(12)25-6/h9,11,15-16,23-24H,7-8,10H2,1-6H3/t15-,16+,21+/m1/s1 346.21 BXGC0048718 n.a C12H18O5 IRUXDHBVSOQBPN-BDAKNGLRSA-N COC(=O)[C@H](C=C([C@H]1CC(=O)OC1(C)C)C)O InChI=1S/C12H18O5/c1-7(5-9(13)11(15)16-4)8-6-10(14)17-12(8,2)3/h5,8-9,13H,6H2,1-4H3/t8-,9+/m1/s1 242.12 BXGC0048719 Campholenaldehyde C10H16O OGCGGWYLHSJRFY-VIFPVBQESA-N O=CC[C@@H]1CC=C(C1(C)C)C InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m0/s1 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde 152.12 90969 BXGC0048720 cis-Isodavanone C15H24O2 NMSXSGMHOUHHGP-LMOLBGRBSA-N C=C[C@@]1(C)CC[C@H](O1)[C@@H](C(=O)/C=C/C(C)C)C InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-8,11-12,14H,1,9-10H2,2-5H3/b8-7+/t12-,14+,15+/m1/s1 (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one 236.18 102441804 BXGC0048721 trans-2-Decen-1-ol C10H20O QOPYYRPCXHTOQZ-CMDGGOBGSA-N CCCCCCC/C=C/CO InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8+ (E)-dec-2-en-1-ol 156.15 5364942 CHEMBL2228372 BXGC0048722 Effusanin B C22H30O6 TZECSBJPAFKEQJ-KHLAQJFASA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@]([C@H]2O)([C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O)(C)C InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,18+,20-,21+,22+/m1/s1 390.2 53323113 CHEMBL1641880 BXGC0048723 Spinasaponin A C42H66O14 BQPYEFAVIPEQIK-GLGXXUBOSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t (2S,3S,4S,5R,6R)-6-[[(3S)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid 794.45 5321436 BXGC0048724 polygalacturonic acid C6H10O7 AEMOLEFTQBMNLQ-YMDCURPLSA-N OC1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 194.04 439215 BXGC0048725 n.a C17H26O2 OHQVPALDBPHRKN-FOHWAGKESA-N CC(=O)O[C@H]1CC(C)(C)/C=C/C/C(=C/CCC1=C)/C InChI=1S/C17H26O2/c1-13-8-6-10-14(2)16(19-15(3)18)12-17(4,5)11-7-9-13/h7-8,11,16H,2,6,9-10,12H2,1,3-5H3/b11-7+,13-8+/t16-/m0/s1 262.19 BXGC0048726 Lespeflorin G3 C27H32O6 HZCGTSDDHHPRDX-UZTOHYMASA-N COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c([C@@H]1CO2)cc(c(c3CC=C(C)C)OC)O InChI=1S/C27H32O6/c1-14(2)7-9-16-20(28)12-22-23(26(16)31-6)27-19(13-32-22)18-11-21(29)25(30-5)17(24(18)33-27)10-8-15(3)4/h7-8,11-12,19,27-29H,9-10,13H2,1-6H3/t19-,27+/m0/s1 (6aR,11aR)-1,9-dimethoxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol 452.22 25242995 CHEMBL555351 BXGC0048727 1-epi-Calcitriol C27H44O3 GMRQFYUYWCNGIN-PEJFXWBPSA-N O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1 InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25-,27-/m1/s1 (1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 416.33 5283741 CHEMBL4099875 BXGC0048728 TRIHYDROXY STEARIN C24H49NO4 FVIMRJIDRHUTQP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCO InChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27/h26-27H,2-23H2,1H3 2-[bis(2-hydroxyethyl)amino]ethyl octadecanoate 415.37 87054 BXGC0048729 Tulipanin C27H30O16 PLKUTZNSKRWCCA-MCNIPVOGSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8?,17?,18-,20+,21-,22?,23?,24?,26 (2R,4S,5R)-2-[[(3S,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 612.17 44256887 BXGC0048730 n.a C27H38O4 UKTQYWBDQDXWDJ-OKCOMGSXSA-N OC(=O)CC[C@@H]1C(=C(C)C)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)CC1=CC(=O)C=C(C1=O)C)C InChI=1S/C27H38O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,18,22-23H,7-12,15H2,1-6H3,(H,29,30)/t18-,22+,23-,26-,27-/m0/s1 426.28 BXGC0048731 (+)-cubenene C15H24 JUQGWBAOQUBVFP-GZBFAFLISA-N CC1=C[C@H]2C(=CC1)[C@@H](C)CC[C@@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1 (1S,4R,4aS)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene 204.19 50986185 BXGC0048732 Norcaesalpinin C C23H30O7 KWOVIFZNTAPYCQ-BAMDZGJYSA-N O=Cc1c(O)cc2c(c1C)CC[C@@]1([C@]2(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)CC1(C)C)O InChI=1S/C23H30O7/c1-12-15-7-8-23(28)21(4,5)10-19(29-13(2)25)20(30-14(3)26)22(23,6)17(15)9-18(27)16(12)11-24/h9,11,19-20,27-28H,7-8,10H2,1-6H3/t19-,20-,22-,23+/m0/s1 [(3S,4R,4aS,10aR)-4-acetyloxy-7-formyl-6,10a-dihydroxy-1,1,4a,8-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthren-3-yl] acetate 418.2 10993465 CHEMBL458027 BXGC0048733 XFKXAUYUINCSSC-UHFFFAOYSA-N C13H23NO4 XFKXAUYUINCSSC-UHFFFAOYSA-N CCCCCOC(=O)C(N(C(=O)OCC=C)C)C InChI=1S/C13H23NO4/c1-5-7-8-10-17-12(15)11(3)14(4)13(16)18-9-6-2/h6,11H,2,5,7-10H2,1,3-4H3 pentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate 257.16 91717704 BXGC0048734 Fritillaziebinol C20H33ClO BOHSULPVIZQJSM-FROUJECJSA-N ClC[C@@]1(O)CC23CC1CCC3C1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H33ClO/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,22H,4-13H2,1-3H3/t14?,15-,16?,18?,19?,20+/m1/s1 324.22 24893863 BXGC0048735 Candletoxin A C35H44O9 RWBRLONUEAWHRE-HBLGUWCISA-N CCC(C(=O)OC[C@]1(C)[C@@H]2[C@@]1(OC(=O)Cc1ccccc1)C[C@H]([C@]1([C@H]2C=C(COC(=O)C)C[C@]2([C@H]1C=C(C2=O)C)O)O)C)C InChI=1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3/t20?,22-,26+,27-,29-,32-,33-,34+,35-/m1/s1 608.3 442008 BXGC0048736 (S)-3-methylcyclohexanone C7H12O UJBOOUHRTQVGRU-LURJTMIESA-N C[C@H]1CCCC(=O)C1 InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3/t6-/m0/s1 (3S)-3-methylcyclohexan-1-one 112.09 7057964 BXGC0048737 Trigonostemine D C21H15N3O3 KTOHBGJWOKYCIT-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c(c2C(=O)c1nccc2c1[nH]c1c2cccc1)O InChI=1S/C21H15N3O3/c1-27-11-6-7-14-16(10-11)24-21(26)17(14)20(25)19-18-13(8-9-22-19)12-4-2-3-5-15(12)23-18/h2-10,23-24,26H,1H3 357.11 136202988 CHEMBL1957111 BXGC0048738 n.a C20H24O7 NYDZRKZVFLLTLO-RYMBOPBQSA-N OC[C@@H]1[C@H](O[C@@H]([C@@H]1CO)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)23)19-13(9-21)14(10-22)20(27-19)12-4-6-16(24)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14+,19-,20-/m1/s1 376.15 BXGC0048739 n.a C21H20O12 QJTYCCFDQWFJHU-WNZLTNKYSA-N OC[C@H]1O[C@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-12-5-8(23)4-11-14(12)16(27)18(29)20(31-11)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21+/m1/s1 464.1 BXGC0048740 Rosmarinate C18H16O8 DOUMFZQKYFQNTF-WUTVXBCWSA-M O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)[O-] InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m1/s1 (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate 359.08 25245604 BXGC0048741 n.a C17H26O2 KXXPDJVJYDZZOJ-SOKJMZBUSA-N CC(=O)OC[C@@]1(C)[C@H]2C[C@@]3([C@@H]1CC[C@H]3C)CC=C2C InChI=1S/C17H26O2/c1-11-7-8-17-9-14(11)16(4,10-19-13(3)18)15(17)6-5-12(17)2/h7,12,14-15H,5-6,8-10H2,1-4H3/t12-,14+,15-,16+,17+/m1/s1 262.19 BXGC0048742 Henryine A C20H28O5 KVVMQRLBODZZRT-AZLPZDFOSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2C(=O)C[C@H]([C@H]3O)C(=C)C1=O)C InChI=1S/C20H28O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11,13-15,17,21,23,25H,1,4-9H2,2-3H3/t11-,13+,14+,15-,17+,18+,19+,20+/m0/s1 348.19 16046182 CHEMBL563345 BXGC0048743 linderane C15H16O4 KBMSVODXFLAQNJ-ZEBDJQDSSA-N C/C/1=C/CC[C@@]23O[C@H]3[C@H](c3c(C1)occ3C)OC2=O InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4-/t12-,13-,15-/m0/s1 260.1 12311263 BXGC0048744 (s)-(+)-2,6-dimethyl-3,7-octadiene-2,6-diol C10H18O2 QEOHJVNDENHRCH-SNVBAGLBSA-N C=C[C@](CC=CC(O)(C)C)(O)C InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/t10-/m1/s1 (6S)-2,6-dimethylocta-3,7-diene-2,6-diol 170.13 71354347 BXGC0048745 n.a C27H34O10 MPOSPKCQQCHOJZ-HSIBFWPISA-N COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3C1=C[C@@H](OC1=O)O)C)(C)C InChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,18-20,30H,7-8,10-11H2,1-6H3/t13-,14+,16-,18-,19+,20-,24+,25-,26+,27-/m1/s1 518.22 BXGC0048746 tiglic acid C5H8O2 UIERETOOQGIECD-ONEGZZNKSA-N C/C(=C\C)/C(=O)O InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+ (E)-2-methylbut-2-enoic acid 100.05 125468 CHEMBL52416 BXGC0048747 n.a C30H48O3 WCGUUGGRBIKTOS-SVIQAJTESA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24-,27+,28-,29-,30+/m1/s1 456.36 124708058 BXGC0048748 Lindenenol C15H18O2 XRDJYSVGPBJZSG-PSDLAXTLSA-N C=C1[C@H]2C[C@H]2[C@]2([C@H]1[C@@H](O)c1c(C2)occ1C)C InChI=1S/C15H18O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10,13-14,16H,2,4-5H2,1,3H3/t9-,10-,13-,14+,15+/m1/s1 230.13 497203 BXGC0048749 1,7-Dihydroxy-3,9-dimethoxy pterocarpene C17H14O6 RVGZSUMTFIEORY-UHFFFAOYSA-N COc1cc(O)c2c(c1)OCc1c2oc2c1c(O)cc(c2)OC InChI=1S/C17H14O6/c1-20-8-4-12(19)16-13(5-8)22-7-10-15-11(18)3-9(21-2)6-14(15)23-17(10)16/h3-6,18-19H,7H2,1-2H3 3,9-dimethoxy-6H-[1]benzofuro[3,2-c]chromene-1,7-diol 314.08 5316760 BXGC0048750 (R)-5-Hydroxy-2-octenoic acid lactone C8H12O2 ZFFLYUGDQAHVSE-SSDOTTSWSA-N CCC[C@@H]1CC=CC(=O)O1 InChI=1S/C8H12O2/c1-2-4-7-5-3-6-8(9)10-7/h3,6-7H,2,4-5H2,1H3/t7-/m1/s1 (2R)-2-propyl-2,3-dihydropyran-6-one 140.08 89352705 BXGC0048751 n.a C22H30O7 QEJZFXVHMHTOSN-QGZVFWFLSA-N OC[C@@H](C(c1ccc(c(c1)OC)OC)c1ccc(c(c1)OC)OC)C(CO)CO InChI=1S/C22H30O7/c1-26-18-7-5-14(9-20(18)28-3)22(17(13-25)16(11-23)12-24)15-6-8-19(27-2)21(10-15)29-4/h5-10,16-17,22-25H,11-13H2,1-4H3/t17-/m1/s1 (2S)-2-[bis(3,4-dimethoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol 406.2 54753843 BXGC0048752 4',7-Di-O-methylnaringenin C17H16O5 CKEXCBVNKRHAMX-UHFFFAOYSA-N COc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)OC InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3 5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 300.1 321346 CHEMBL462909 BXGC0048753 n.a C48H80O15 RBNKCFKJGUKLHA-BHEBNNRVSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](OC[C@@H]([C@@H]2O)C)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H80O15/c1-23-21-58-42(39(32(23)52)63-41-36(56)34(54)33(53)27(20-49)60-41)62-38-24(2)59-40(37(57)35(38)55)61-31-13-14-45(7)28(44(31,5)6)12-15-46(8)29(45)11-10-25-26-18-43(3,4)16-17-48(26,22-50)30(51)19-47(25,46)9/h10,23-24,26-42,49-57H,11-22H2, 896.55 BXGC0048754 n.a C53H80N10O14 VJNXGGVCMFEVSM-ZABMOCCYSA-M CCCC(=N[C@H](C(=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(cc2)[O-])N=C(O)[C@H](CC(=N)O)N=C(O)CN=C([C@@H](N=C(CC(=O)[C@@H](N=C([C@H]2N(C1=O)C[C@H](C2)C)O)CC(C)C)O)CC(C)C)O)O)[C@H](CC)C)O InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)7 1079.58 BXGC0048755 6,6'-Dimethoxyapogossypolone C30H30O8 LFLDOFKTOALMOV-UHFFFAOYSA-N COc1c(O)cc2c(c1C(C)C)C(=O)C(=C(C2=O)C1=C(C)C(=O)c2c(C1=O)cc(c(c2C(C)C)OC)O)C InChI=1S/C30H30O8/c1-11(2)19-23-15(9-17(31)29(19)37-7)27(35)21(13(5)25(23)33)22-14(6)26(34)24-16(28(22)36)10-18(32)30(38-8)20(24)12(3)4/h9-12,31-32H,1-8H3 7-hydroxy-2-(7-hydroxy-6-methoxy-3-methyl-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,4-dione 518.19 71591523 BXGC0048756 quadranoside V C36H56O11 XNXMFRGRMHPZKN-JJPABSQASA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H](C(=C3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)C[C@@H](O)[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O11/c1-17-9-10-36(31(45)47-30-27(43)26(42)25(41)22(15-37)46-30)12-11-34(5)19(24(36)18(17)2)7-8-23-32(3)13-21(40)29(44)33(4,16-38)28(32)20(39)14-35(23,34)6/h7,17,20-23,25-30,37-44H,8-16H2,1-6H3/t17-,20-,21-,22-,23-,25-,26+,27-,28-,29+,30+,32 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylate 664.38 10327071 CHEMBL500700 BXGC0048757 Baptisiasaponin I C47H76O16 AVJNWIDNAJCPRK-IMVJWTKUSA-N O[C@@H]1[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@H]1O)C)C)C InChI=1S/C47H76O16/c1-21-29(50)31(52)34(55)39(59-21)62-36-30(51)24(48)20-58-40(36)63-37-33(54)32(53)35(38(56)57)61-41(37)60-28-13-14-45(7)25(43(28,4)5)12-15-47(9)26(45)11-10-22-23-18-42(2,3)19-27(49)44(23,6)16-17-46(22,47)8/h10,21,23-37,39-41,48-55H,11-20 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 896.51 102317160 BXGC0048758 N-demethylsinomenine C18H21NO4 BJJRDCBDIOEIKD-IUUKEHGRSA-N COC1=C[C@H]2[C@@H]3NCC[C@@]2(CC1=O)c1c(C3)ccc(c1O)OC InChI=1S/C18H21NO4/c1-22-14-4-3-10-7-12-11-8-15(23-2)13(20)9-18(11,5-6-19-12)16(10)17(14)21/h3-4,8,11-12,19,21H,5-7,9H2,1-2H3/t11-,12+,18-/m0/s1 315.15 9861678 CHEMBL470653 BXGC0048759 isoabienol C20H34O JTWQQJDENGGSBJ-KVPLUYHFSA-N C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20+/m0/s1 (1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 290.26 11220007 CHEMBL2228954 BXGC0048760 n.a C21H20O7 CYZBGDXPWCEWCM-HXUWFJFHSA-N COc1cc(ccc1OC)CC1=C(COC1=O)[C@@H](c1ccc2c(c1)OCO2)O InChI=1S/C21H20O7/c1-24-16-5-3-12(8-18(16)25-2)7-14-15(10-26-21(14)23)20(22)13-4-6-17-19(9-13)28-11-27-17/h3-6,8-9,20,22H,7,10-11H2,1-2H3/t20-/m1/s1 3-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-2H-furan-5-one 384.12 20056151 BXGC0048761 3,5,5',6-Tetrabromo-2,2'-dihydroxydiphenyl ether C12H6Br4O3 FPPWQVRIMLACOZ-UHFFFAOYSA-N Brc1ccc(c(c1)Oc1c(O)c(Br)cc(c1Br)Br)O InChI=1S/C12H6Br4O3/c13-5-1-2-8(17)9(3-5)19-12-10(16)6(14)4-7(15)11(12)18/h1-4,17-18H 3,4,6-tribromo-2-(5-bromo-2-hydroxyphenoxy)phenol 513.71 16115958 CHEMBL220228 BXGC0048762 3,4-di-O-galloylquinic acid C21H20O14 SKUCQDOSGKINGP-YQMRLJPGSA-N O[C@@H]1C[C@](O)(C[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17-,21+/m1/s1 (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid 496.09 460895 BXGC0048763 Rubiyunnanin E C42H50N6O12 TYSYMXAEZUPUSF-CDKRWXGESA-N COc1ccc(cc1O)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)CCC(=O)O)O)C)O)ccc3O)O InChI=1S/C42H50N6O12/c1-22-37(53)45-28(13-16-36(51)52)41(57)46(3)29(18-25-10-15-34(59-6)33(50)20-25)39(55)44-23(2)40(56)48(5)31-17-24-7-11-27(12-8-24)60-35-21-26(9-14-32(35)49)19-30(38(54)43-22)47(4)42(31)58/h7-12,14-15,20-23,28-31,49-50H,13,16-19H2,1-6H3 830.35 52944621 CHEMBL1288984 BXGC0048764 Isoacteoside C29H36O15 FNMHEHXNBNCPCI-QEOJJFGVSA-N O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1 [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 6476333 50386896 CHEMBL504873 BXGC0048765 SEMPERVIRAMINOL C35H52N2O4 DMWFVSJPHMUFEL-NYTMBKBPSA-N CC(=O)O[C@H]1C[C@@H]2[C@@H](CC3=C[C@H]([C@@H](C([C@H]13)(C)C)N=C(c1ccccc1)O)O)CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](N(C)C)C)C InChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1 564.39 10840694 CHEMBL501137 BXGC0048766 Vernoflexin C20H24O4 CEKDWOBPPFOCDL-MGGVOPSTSA-N CC(=CC(=O)O[C@H]1C[C@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C)C InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15+,16-,18-,19-/m0/s1 [(3aS,6aS,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] 3-methylbut-2-enoate 328.17 44579992 CHEMBL484679 BXGC0048767 n.a C63H68O21 FVLYVIMHFSYGDR-DTDGUWCASA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(OC)c2C[C@H](OC(=O)C)[C@H](Oc2c(c1OC)[C@@H]1c2ccc(cc2O[C@@H]([C@H]1OC(=O)C)c1cc(OC)c(c(c1)OC)OC)OC)c1ccc(c(c1)OC)OC)OC(=O)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C63H68O21/c1-30(64)79-49-29-40-57(75-12)52(50-38-19-17-36(67-4)27-42(38)82-55(62(50)80-31(2)65)34-23-45(71-8)59(76-13)46(24-34)72-9)61(78-15)53(58(40)84-54(49)33-16-21-41(69-6)44(22-33)70-7)51-39-20-18-37(68-5)28-43(39)83-56(63(51)81-32(3)66)35-2 1160.43 BXGC0048768 n.a C18H32O16 MUPFEKGTMRGPLJ-FWIJRCLISA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17+,18+/m1/s1 (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 44420456 50027411 BXGC0048769 heliotrine C16H27NO5 LMFKRLGHEKVMNT-UJDVCPFMSA-N CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1 313.19 906426 CHEMBL2165593 BXGC0048770 Salasone B C30H48O3 FREDWYXLZMIMQO-YVZDZMARSA-N O[C@@H]1C[C@]2(C)[C@@H](C)C(=O)CC[C@H]2[C@]2([C@H]1[C@@]1(C)C(=O)C[C@@]3([C@H]([C@@]1(CC2)C)CC(CC3)(C)C)C)C InChI=1S/C30H48O3/c1-18-19(31)9-10-21-27(5)13-14-29(7)22-16-25(2,3)11-12-26(22,4)17-23(33)30(29,8)24(27)20(32)15-28(18,21)6/h18,20-22,24,32H,9-17H2,1-8H3/t18-,20+,21-,22+,24-,26+,27-,28+,29-,30+/m0/s1 (4R,4aS,6R,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-6-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6,6a,8,9,10,12,12a,13,14,14b-tetradecahydropicene-3,7-dione 456.36 21589704 BXGC0048771 velutinoside I C40H54O24 SZACDOIDSPMWRE-GXOLCPEQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2OC[C@H]([C@H]([C@@H]2O)O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C40H54O24/c1-15-26(48)30(52)36(64-38-31(53)27(49)22(46)13-57-38)40(59-15)63-35-33(55)39(56-9-8-17-3-6-19(43)21(45)11-17)61-24(14-58-37-32(54)29(51)28(50)23(12-41)60-37)34(35)62-25(47)7-4-16-2-5-18(42)20(44)10-16/h2-7,10-11,15,22-24,26-46,48-55H,8 [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)- 918.3 44429867 CHEMBL434389 BXGC0048772 6-hydroxy-3,5,7,4'-tetramethoxyflavone C19H18O7 HZWQFLMDVZUSON-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)O InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-19(25-4)16(21)14-12(26-17)9-13(23-2)15(20)18(14)24-3/h5-9,20H,1-4H3 358.11 13939322 BXGC0048773 2'-Hydroxy-3',4-dimethoxy-isoflavane-7-O-beta-D-glucoside C23H32O10 GCSAWKPAQDMVPL-YOPHBLANSA-N COC1C(OC)C=CC(C1O)C1COc2c(C1)ccc(c2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H32O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,14-15,17-28H,7,9-10H2,1-2H3/t12?,14?,15?,17-,18?,19-,20+,21-,22?,23-/m1/s1 (2S,3R,4S,5S,6R)-2-[[3-(6-hydroxy-4,5-dimethoxycyclohex-2-en-1-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 468.2 11972371 BXGC0048774 Daphneligin C21H26O6 VVKJZDWKHOGKOG-CKJXQJPGSA-N OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)OC)Cc1ccc(c(c1)OC)O InChI=1S/C21H26O6/c1-24-18-7-5-14(10-20(18)26-3)21-16(11-22)15(12-27-21)8-13-4-6-17(23)19(9-13)25-2/h4-7,9-10,15-16,21-23H,8,11-12H2,1-3H3/t15-,16-,21+/m0/s1 4-[[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol 374.17 155977 CHEMBL483422 BXGC0048775 25-O-Acetylbryoamaride C38H56O13 FZZZUXSEPKGDPU-HQYHIXMQSA-N OC[C@H]1O[C@@H](OC2=C[C@H]3[C@]4(C)C(=O)C[C@]5([C@@]([C@@H]4CC=C3C(C2=O)(C)C)(C)C[C@H]([C@@H]5[C@](C(=O)CCC(OC(=O)C)(C)C)(O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,14,20-21,23-24,27-30,32,39,41,44-46,48H,11-13,15-17H2,1-9H3/t20-,21-,23- [(6R)-6-hydroxy-6-[(8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] aceta 720.37 101306926 BXGC0048776 n.a C30H48O5 KFJDDTQQIDDGCC-BURHBHQASA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1C[C@@H](OC(=O)C)[C@H](C2)C(=O)C)C)OC(=O)C)C)C InChI=1S/C30H48O5/c1-9-27(5)12-10-13-28(6)23(27)11-14-29(7)24-15-22(34-19(3)32)21(18(2)31)17-30(24,8)26(16-25(28)29)35-20(4)33/h21-26H,9-17H2,1-8H3/t21-,22-,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1 [(2S,3R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] acetate 488.35 14395311 BXGC0048777 Cuauhtemone C15H24O3 JYWBCQDZTOFWOI-TUVASFSCSA-N CC(=C1C[C@@H]2[C@](CC1=O)(C)CC[C@H]([C@@]2(C)O)O)C InChI=1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1 (4aR,5S,6R,8aR)-5,6-dihydroxy-5,8a-dimethyl-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one 252.17 442357 BXGC0048778 brevipolide H C22H24O7 XGNLXIVLBLLTIG-FMRMVBGOSA-N COc1ccc(cc1)/C=C/C(=O)O[C@H](C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]1CC=CC(=O)O1)O)C InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/b11-8+/t13-,16-,17-,18+,22-/m0/s1 [(2S)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate 400.15 71521993 CHEMBL2336688 BXGC0048779 digiproside C29H44O8 WQMLFJWIKARBFW-BEVFCYNPSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,23+,24+,25-,26+,27+,28-,29+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 520.3 101677490 BXGC0048780 Alatoside E C19H34O7 HQWAINIJVJHGRG-RBBCZLKVSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](C)[C@@H](C(C2)(C)C)CCC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h10,12-18,20,22-24H,5-9H2,1-4H3/t10-,12+,13+,14-,15-,16+,17-,18-/m1/s1 4-[(1S,4S,6R)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]butan-2-one 374.23 11025164 BXGC0048781 alpha-glucoheptonic acid C7H14O8 KWMLJOLKUYYJFJ-VFUOTHLCSA-N OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6-/m1/s1 (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid 226.07 25588 BXGC0048782 n.a C47H74O22S OWSXBHBWPNFIBQ-KVCHORBUSA-M OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)OS(=O)(=O)[O-])C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H74O22S/c1-20(18-61-42-38(55)37(54)35(52)30(17-48)65-42)10-13-47(60-7)21(2)33-29(68-47)16-28-26-9-8-24-14-25(50)15-32(46(24,6)27(26)11-12-45(28,33)5)66-44-41(67-43-39(56)36(53)34(51)22(3)63-43)40(64-23(4)49)31(19-62-44)69-70(57,58)59/h8,21-22, 1021.43 BXGC0048783 7-Hydroxyconessine C24H40N2O LDSAFYKZSKWMNQ-SRLNFEISSA-N O[C@@H]1C=C2C[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]3[C@]1(CC2)CN([C@H]3C)C)C)N(C)C InChI=1S/C24H40N2O/c1-15-18-6-7-20-22-19(9-11-24(18,20)14-26(15)5)23(2)10-8-17(25(3)4)12-16(23)13-21(22)27/h13,15,17-22,27H,6-12,14H2,1-5H3/t15-,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1 372.31 102093825 BXGC0048784 Glyyunnansapogenin F C30H44O5 KYOWPDRQMXVMGQ-UHFFFAOYSA-N OCC1(C)C(O)CCC2(C1CCC1(C2C=CC2=C3C(C(=O)CC12C)(C)CCC(C3)(C)C(=O)O)C)C InChI=1S/C30H44O5/c1-25(24(34)35)13-14-26(2)19(15-25)18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-29(21,5)30(18,6)16-23(26)33/h7-8,20-22,31-32H,9-17H2,1-6H3,(H,34,35) 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylic acid 484.32 5317776 BXGC0048785 mesitylene C9H12 AUHZEENZYGFFBQ-UHFFFAOYSA-N Cc1cc(C)cc(c1)C InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 1,3,5-trimethylbenzene 120.09 7947 CHEMBL1797281 BXGC0048786 Picrasinoside E C30H46O13 RVSPJJOFLXFFDA-IHZAAOHPSA-N OC[C@H]1O[C@@H](OC2OC3C[C@H]4[C@H](C)C=C(C(=O)C4([C@@H]4C3(C(C2)[C@](C)(O)[C@@H]([C@H]4OC(=O)C)OC)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H46O13/c1-12-8-15(38-6)25(36)28(3)14(12)9-18-29(4)17(30(5,37)26(39-7)23(24(28)29)40-13(2)32)10-19(42-18)43-27-22(35)21(34)20(33)16(11-31)41-27/h8,12,14,16-24,26-27,31,33-35,37H,9-11H2,1-7H3/t12-,14+,16-,17?,18?,19?,20-,21+,22-,23+,24-,26-,27+, 614.29 10008936 BXGC0048787 [(1R,8aalpha,10abeta)-7alpha-Ethenyltetradecahydro-1,4aalpha,7-trimethyl-4balpha-hydroxyphenanthrene]-1alpha-methanol alpha-(3-methoxy-3-oxopropanoate) C24H38O5 XDJJITKEIQBIQA-OHUINNRQSA-N COC(=O)CC(=O)OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@H]1[C@]2(O)CC[C@](C1)(C)C=C)C InChI=1S/C24H38O5/c1-6-21(2)12-13-24(27)17(15-21)8-9-18-22(3,10-7-11-23(18,24)4)16-29-20(26)14-19(25)28-5/h6,17-18,27H,1,7-16H2,2-5H3/t17-,18-,21+,22+,23-,24-/m1/s1 3-O-[[(1R,4aR,4bR,7S,8aR,10aR)-7-ethenyl-4b-hydroxy-1,4a,7-trimethyl-2,3,4,5,6,8,8a,9,10,10a-decahydrophenanthren-1-yl]methyl] 1-O-methyl propanedioate 406.27 102061526 BXGC0048788 n.a C28H40O5 CFVJSMMGBPZRTK-NYCRRLSRSA-N OCC[C@H](CC[C@@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@@H]([C@@]2([C@@H]1CCC=C2C=O)C)O)C InChI=1S/C28H40O5/c1-20(13-15-29)12-14-27(2)23(19-33-26(32)16-21-8-5-4-6-9-21)17-25(31)28(3)22(18-30)10-7-11-24(27)28/h4-6,8-10,18,20,23-25,29,31H,7,11-17,19H2,1-3H3/t20-,23-,24+,25-,27-,28-/m0/s1 456.29 BXGC0048789 Gleditsia saponin B C94H148O44 RXESKPZJPWPNQT-ATXHCYBHSA-N OC/C(=C\CCC(C=C)(O)C)/C(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3 InChI=1S/C94H148O44/c1-14-89(9,119)24-16-18-42(32-95)76(116)132-72-56(102)40(3)127-84(75(72)133-77(117)43(33-96)19-17-25-90(10,120)15-2)126-39-51-61(107)63(109)74(137-81-68(114)64(110)70(41(4)128-81)134-80-69(115)71(49(100)37-123-80)135-78-65(111)57(103)4 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis[[(2E)-6-hydroxy-2-(hydroxymethyl)-6-m 1980.93 100987821 BXGC0048790 n.a C42H62N10O9 RAUPUVQHUFXDQT-RRWPDOQBSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CCCCN=C([C@@H](N=C([C@@H](N(C(=O)[C@H](N=C1O)CCc1ccc(cc1)O)C)C)O)Cc1ccccc1)O)N=C(N[C@H](C(=O)O)CCCNC(=N)N)O)C InChI=1S/C42H62N10O9/c1-5-25(2)34-38(57)47-31(21-18-27-16-19-29(53)20-17-27)39(58)52(4)26(3)35(54)48-33(24-28-12-7-6-8-13-28)36(55)45-22-10-9-14-30(37(56)51-34)49-42(61)50-32(40(59)60)15-11-23-46-41(43)44/h6-8,12-13,16-17,19-20,25-26,30-34,53H,5,9-11,14-1 850.47 BXGC0048791 tubocapsenolide F C28H38O7 DLOSDWJCKFQGFI-GENQPQHJSA-N CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@]1(C)[C@H](O)CC2=C1CC[C@H]1[C@H]2C[C@@H]([C@]2([C@]1(C)C(=O)C=C[C@@H]2O)O)O)C InChI=1S/C28H38O7/c1-13-10-20(35-25(33)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24(32)28(34)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-32,34H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24+,26+,27+,28-/m1/s1 (2R)-4,5-dimethyl-2-[(1S)-1-[(4S,5S,6S,8R,9S,10R,16R,17S)-4,5,6,16-tetrahydroxy-10,17-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one 486.26 16679813 CHEMBL223947 BXGC0048792 n.a C18H14O7 DTRVNXUELKBJRX-UHFFFAOYSA-N COc1cc2C(=O)c3cc4OCOc4cc3C(=O)c2c(c1OC)OC InChI=1S/C18H14O7/c1-21-13-6-10-14(18(23-3)17(13)22-2)16(20)9-5-12-11(24-7-25-12)4-8(9)15(10)19/h4-6H,7H2,1-3H3 342.07 BXGC0048793 futokadsurin B C21H24O5 HSMDOSKNXLVXIP-JRWOZQDASA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13-,20-,21+/m1/s1 5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 356.16 9548905 BXGC0048794 n.a C41H70O13 FNIRVWPHRMMRQI-FMJVJWKOSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28 770.48 BXGC0048795 (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-Dimethyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One C19H26O2 RSIHSRDYCUFFLA-DYKIIFRCSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 286.19 13308 DB01541 91719 CHEMBL209073 BXGC0048796 Carthamine C43H42O22 UZPQVEVQJJKELH-LKUNIQDJSA-N OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)C1(O)C(=O)C(=C(/C(=C(\C=C\c2ccc(cc2)O)/O)/C1=O)O)/C=C\1/C(=C(C(=O)/C=C/c2ccc(cc2)O)C(=O)C(C1=O)(O)C1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-48,5 (6Z)-6-[[(3Z)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]methylidene]-2,5-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-[(3R,4S,5S,6R)-3, 910.22 45358114 BXGC0048797 n.a C25H32N4O6 LWUAWGAZJRITSG-UHFFFAOYSA-N COc1cc(ccc1O)CC(=NCCCCN=C(CC(=NCCC(=O)c1ccccc1N)O)O)O InChI=1S/C25H32N4O6/c1-35-22-14-17(8-9-21(22)31)15-23(32)27-11-4-5-12-28-24(33)16-25(34)29-13-10-20(30)18-6-2-3-7-19(18)26/h2-3,6-9,14,31H,4-5,10-13,15-16,26H2,1H3,(H,27,32)(H,28,33)(H,29,34) N'-[3-(2-aminophenyl)-3-oxopropyl]-N-[4-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]butyl]propanediamide 484.23 10390615 BXGC0048798 Acorenol C15H26O XDVDHFJMCJWDPI-YOYPFHDYSA-N CC1=CC[C@]2(CC1)[C@@H](C)CCC2C(O)(C)C InChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13?,15-/m0/s1 2-[(1S,5R)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-ol 222.2 11972555 BXGC0048799 (5alpha,8alpha,9S,10beta,13E)-6alpha-[(4-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyl)oxy]cleroda-3,13-diene-15-ol C32H54O11 BGZWGOQCGUPNJK-FULVCJEYSA-N OC/C=C(/CC[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC=C2C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\C InChI=1S/C32H54O11/c1-16(11-13-33)10-12-31(5)18(3)14-22(32(6)17(2)8-7-9-21(31)32)42-29-27(39)25(37)28(19(4)40-29)43-30-26(38)24(36)23(35)20(15-34)41-30/h8,11,18-30,33-39H,7,9-10,12-15H2,1-6H3/b16-11+/t18-,19+,20-,21-,22+,23-,24+,25+,26-,27-,28+,29+,30+,31 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 614.37 16109823 CHEMBL376213 BXGC0048800 n.a C24H34O4 LQHUFQYTARWUPY-PNLPSNPLSA-N CCCC(=O)OCC(=C)[C@H]1CC/C(=C/CCc2cc(C/C(=C/C1)/C)oc2)/CO InChI=1S/C24H34O4/c1-4-6-24(26)28-16-19(3)22-11-9-18(2)13-23-14-21(17-27-23)8-5-7-20(15-25)10-12-22/h7,9,14,17,22,25H,3-6,8,10-13,15-16H2,1-2H3/b18-9+,20-7-/t22-/m1/s1 386.25 BXGC0048801 Sid24823998 C16H14O3 GUNGQVJAKLIYDG-JXMROGBWSA-N COc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1 InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+ (E)-1-(2-hydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one 254.09 5380645 50106922 CHEMBL317469 BXGC0048802 3beta-(Sulfooxy)-23-hydroxyoleana-12-ene-28-oic acid 28-[6-O-[4-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl] ester C48H78O21S NZRJIVHJUQXZLX-HYXYOFMCSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)OS(=O)(=O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O21S/c1-22-30(51)32(53)35(56)40(64-22)67-38-25(19-49)65-39(37(58)34(38)55)63-20-26-31(52)33(54)36(57)41(66-26)68-42(59)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(69-70(60,61)62)45(5,21-50)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexam 1022.48 24896933 CHEMBL448367 BXGC0048803 Lespenefril C27H30O14 PUPKKEQDLNREIM-FLMWOZIFSA-N Oc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22-,23-,26+,27+/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one 578.16 11444588 BXGC0048804 n.a C18H14O5 GGLZZLMITBONOP-UHFFFAOYSA-N CC(=C)Oc1c2C(=O)c3ccc(cc3C(=O)c2cc(c1C)O)O InChI=1S/C18H14O5/c1-8(2)23-18-9(3)14(20)7-13-15(18)17(22)11-5-4-10(19)6-12(11)16(13)21/h4-7,19-20H,1H2,2-3H3 310.08 BXGC0048805 n.a C27H44O UPGTYLFCVNHBTN-KKZXZXIDSA-N CC(C/C=C/[C@@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-9,18-19,21-25,28H,7,10-17H2,1-5H3/b8-6+/t19-,21-,22+,23-,24+,25-,26-,27+/m0/s1 384.34 BXGC0048806 ALPHA-CAROTENE C40H56 ANVAOWXLWRTKGA-QTRZAOAUSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@@H]1C(=CCCC1(C)C)C)\C InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m1/s1 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene 536.44 6419724 BXGC0048807 (E)-2-Methyl-2-butenoic acid [(2R)-2alpha-isopropenyl-5-acetyl-6-hydroxy-2,3-dihydrobenzofuran]-3alpha-yl ester C18H20O5 DECAFQNQVVPXBG-DTIZEGCPSA-N C/C=C(/C(=O)O[C@H]1[C@H](Oc2c1cc(C(=O)C)c(c2)O)C(=C)C)\C InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-12(11(5)19)14(20)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3/b10-6+/t16-,17-/m1/s1 [(2R,3R)-5-acetyl-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (E)-2-methylbut-2-enoate 316.13 100930851 BXGC0048808 n.a C21H26O2 KYEPDZAEZNKJIE-INIZCTEOSA-N COc1c2OC([C@@H]3c2c(c2c1c(C)c(cc2)C(C)C)CC3)(C)C InChI=1S/C21H26O2/c1-11(2)13-7-8-14-15-9-10-16-18(15)20(23-21(16,4)5)19(22-6)17(14)12(13)3/h7-8,11,16H,9-10H2,1-6H3/t16-/m0/s1 310.19 BXGC0048809 Pteroside T C20H28O9 LRNTYOVTZADMMX-NLKQLHMRSA-N OC[C@H]1O[C@@H](OCCc2c(CO)cc3c(c2C)C(=O)[C@H]([C@@H]3O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O9/c1-8-11(10(6-21)5-12-14(8)16(24)9(2)15(12)23)3-4-28-20-19(27)18(26)17(25)13(7-22)29-20/h5,9,13,15,17-23,25-27H,3-4,6-7H2,1-2H3/t9-,13+,15-,17+,18-,19+,20+/m0/s1 (2S,3S)-3-hydroxy-5-(hydroxymethyl)-2,7-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 412.17 101324858 BXGC0048810 xanthoxin C15H22O3 ZTALKMXOHWQNIA-TVBSHJCBSA-N O=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1 (2Z,4E)-5-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3-methylpenta-2,4-dienal 250.16 5282222 BXGC0048811 n.a C25H28O7 WLIFKNBFUXEMLY-MRXNPFEDSA-N COc1cc2oc3cc(O)c(c(c3c(=O)c2c(c1OC)CC=C(C)C)O)C[C@H](C(=C)C)O InChI=1S/C25H28O7/c1-12(2)7-8-14-21-19(11-20(30-5)25(14)31-6)32-18-10-17(27)15(9-16(26)13(3)4)23(28)22(18)24(21)29/h7,10-11,16,26-28H,3,8-9H2,1-2,4-6H3/t16-/m1/s1 440.18 BXGC0048812 n.a C20H32O3 MPDUJZZNNBJFAB-TZDGYNBYSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@@]1([C@H](CC2)C(C)(C)C(=O)CC1)C InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18+,19+,20+/m1/s1 320.24 BXGC0048813 2''-Acetylapaeonoside C29H32O17 UNCGSIXTLZAFKK-RXRZWAIISA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H32O17/c1-10(32)41-27-23(39)20(36)17(9-31)45-29(27)46-26-21(37)18-14(34)6-13(42-28-24(40)22(38)19(35)16(8-30)44-28)7-15(18)43-25(26)11-2-4-12(33)5-3-11/h2-7,16-17,19-20,22-24,27-31,33-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28-,29 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate 652.16 52952636 CHEMBL1774169 BXGC0048814 Hispidulin 7-O-neohesperidoside C28H32O15 HZJDPVVMWCISAC-RDJJTCITSA-N COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C28H32O15/c1-10-19(31)22(34)24(36)27(40-10)39-9-17-20(32)23(35)25(37)28(43-17)42-16-8-15-18(21(33)26(16)38-2)13(30)7-14(41-15)11-3-5-12(29)6-4-11/h3-8,10,17,19-20,22-25,27-29,31-37H,9H2,1-2H3/t10-,17+,19-,20+,22+,23-,24+,25+,27+,28+/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 608.17 102004832 BXGC0048815 Cartilagineol C15H23Br2ClO KKDUTGUFMQDATD-FWZIUSJTSA-N O[C@@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CC[C@@]([C@@H](C2)Br)(C)Cl InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(17)13(2,3)15(9)6-5-14(4,18)11(16)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11-,12-,14-,15+/m1/s1 (3R,4S,6S,9R,10R)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol 411.98 101934341 BXGC0048816 BRUCINE C23H26N2O4 RRKTZKIUPZVBMF-UHFFFAOYSA-N COc1cc2c(cc1OC)N1C3C42CCN2C4CC4C3C(CC1=O)OCC=C4C2 InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3 10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 394.19 220520 BXGC0048817 aethiopinone C20H24O2 CAAYVGWMDZSZAD-UHFFFAOYSA-N CC(=C)CCCc1c(C)ccc2c1C(=O)C(=O)C(=C2)C(C)C InChI=1S/C20H24O2/c1-12(2)7-6-8-16-14(5)9-10-15-11-17(13(3)4)19(21)20(22)18(15)16/h9-11,13H,1,6-8H2,2-5H3 7-methyl-8-(4-methylpent-4-enyl)-3-propan-2-ylnaphthalene-1,2-dione 296.18 157301 BXGC0048818 Diterpene deriv. C20H30O3 KVKFKHMIIMGSRS-XKBPDVHJSA-N O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)[C@H](C1)C(=O)O)C InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h12-16H,3-11H2,1-2H3,(H,22,23)/t13-,14+,15-,16+,18+,19-,20+/m1/s1 318.22 469659 CHEMBL520660 BXGC0048819 n.a C18H20O5 CHTGFNQFMFSMRT-PRHJBHSPSA-N CC1=CC(=O)[C@]2(C1=CC(=O)[C@@]1([C@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C InChI=1S/C18H20O5/c1-7-5-10(19)17(3)9(7)6-11(20)18(4)12-8(2)14(23-16(12)22)13(21)15(17)18/h5-6,8,12-15,21H,1-4H3/t8-,12-,13+,14-,15+,17-,18+/m1/s1 316.13 52325751 BXGC0048820 Vescalagin C42H26O27 NSYONYJBVHXQQT-UHFFFAOYSA-N Oc1cc2C(=O)OC3C(COC(=O)c4c(c2c(c1O)O)cc(O)c(c4O)O)OC(=O)c1cc(O)c(c(c1c1c2C(=O)OC3C3OC(=O)c4c(C3C(=O)O)c(O)c(c(c4c2c(c(c1O)O)O)O)O)O)O InChI=1S/C42H26O27/c43-8-1-5-12-6(2-9(44)22(46)25(12)49)39(61)67-34-11(4-65-40(62)14(5)27(51)24(8)48)66-38(60)7-3-10(45)23(47)26(50)13(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34 962.07 16131089 BXGC0048821 Galeopsin C22H32O5 CVAJBQDXBZONMK-LOOWFBELSA-N CC(=O)O[C@@]1(C)C(=O)CC2[C@]([C@@]1(O)CCc1ccoc1)(C)CCCC2(C)C InChI=1S/C22H32O5/c1-15(23)27-21(5)18(24)13-17-19(2,3)9-6-10-20(17,4)22(21,25)11-7-16-8-12-26-14-16/h8,12,14,17,25H,6-7,9-11,13H2,1-5H3/t17?,20-,21-,22-/m0/s1 [(1S,2R,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl] acetate 376.22 5317455 BXGC0048822 n.a C30H52O HSYBQACFKPFBJN-WZFSFYGUSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1C[C@]1(C)[C@H](C(C)C)C)C)C)C InChI=1S/C30H52O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h18-27,31H,8-17H2,1-7H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1 428.4 BXGC0048823 n.a C34H50N4O9 PEDUWTJUACTTDA-XDXHQNGOSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C)O InChI=1S/C34H50N4O9/c1-32-13-11-21(47-28(42)10-8-26(40)38-24(30(43)44)4-3-15-37-31(35)36)16-20(32)6-7-23-29(32)25(39)17-33(2)22(12-14-34(23,33)45)19-5-9-27(41)46-18-19/h5,9,18,20-25,29,39,45H,3-4,6-8,10-17H2,1-2H3,(H,38,40)(H,43,44)(H4,35,36,37)/t20-,21+, 658.36 BXGC0048824 latifolin C17H18O4 OJVQOGDGFIJYPN-LLVKDONJSA-N C=C[C@H](c1ccccc1O)c1cc(O)c(cc1OC)OC InChI=1S/C17H18O4/c1-4-11(12-7-5-6-8-14(12)18)13-9-15(19)17(21-3)10-16(13)20-2/h4-11,18-19H,1H2,2-3H3/t11-/m1/s1 5-[(1R)-1-(2-hydroxyphenyl)prop-2-enyl]-2,4-dimethoxyphenol 286.12 340211 50018963 CHEMBL2397757 BXGC0048825 Patchoulane C15H26 MVZZUMCHPFHUOS-MFORYBBRSA-N CC1CCC23[C@H]1CC(C3(C)C)CCC2C InChI=1S/C15H26/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10-13H,5-9H2,1-4H3/t10?,11?,12?,13-,15?/m0/s1 206.2 5320421 BXGC0048826 n.a C42H70O13 MELRSVZCLAMBCG-PTGIXNFLSA-N CC[C@H](C[C@H]1CC[C@H](O1)[C@@H](C(=O)O[C@H](C[C@@H]1CC[C@@H](O1)[C@H](C(=O)O[C@@H](C[C@H]1CC[C@H](O1)[C@@H](C(=O)O[C@H](C[C@@H]1CC[C@@H](O1)[C@H](C(=O)O)C)C)C)CC)C)C)C)O InChI=1S/C42H70O13/c1-9-29(43)21-33-13-17-36(53-33)26(6)40(46)50-24(4)20-32-12-16-38(52-32)28(8)42(48)55-30(10-2)22-34-14-18-37(54-34)27(7)41(47)49-23(3)19-31-11-15-35(51-31)25(5)39(44)45/h23-38,43H,9-22H2,1-8H3,(H,44,45)/t23-,24-,25+,26-,27-,28+,29+,30+, 782.48 BXGC0048827 n.a C53H86O22 FNNMEJXCIARVCO-HCAVYIEPSA-N OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](OC(=O)[C@@]34CC[C@]5(C(=CC[C@H]6[C@@]5(C)CC[C@H]5[C@@]6(C)CC[C@@H](C5(C)C)O[C@H]5OC[C@H]([C@@H]([C@@H]5O[C@H]5O[C@H](CO)[C@@H]([C@H]([C@H]5O)O)O)O)O)[C@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C53H86O22/c1-48(2)14-16-53(47(67)75-45-41(66)38(63)35(60)28(72-45)22-69-43-39(64)36(61)33(58)26(19-54)70-43)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)73-46-42(32(57)25(56)21-68-46)74-44-40(65)37(62)34(59)27(20-5 1074.56 BXGC0048828 Ligularol C15H22O2 ANKFPIBCTISOBX-RBDSIQFVSA-N Cc1coc2c1[C@@H](O)[C@]1([C@@H](C2)CCC[C@@H]1C)C InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3/t10-,11+,14+,15+/m0/s1 (4S,4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-ol 234.16 383983 CHEMBL1993259 BXGC0048829 Methylenedihydrotanshinquinone C18H16O3 UXXYCZFYFKWTPQ-JTQLQIEISA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2=C InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h6-7,10H,1,3-5,8H2,2H3/t10-/m0/s1 (1R)-1-methyl-6-methylidene-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 280.11 102004770 BXGC0048830 (4R,4As,7As,12Bs)-4A,9-Dihydroxy-3-Prop-2-Enyl-2,4,5,6,7A,13-Hexahydro-1H-4,12-Methanobenzofuro[3,2-E]Isoquinoline-7-One C19H21NO4 UZHSEJADLWPNLE-DQEVTTJGSA-N C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@@H]2C(=O)CC4)c(cc1)O)O InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17-,18+,19-/m1/s1 (4R,4aS,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one 327.15 6321250 CHEMBL1482236 BXGC0048831 3beta,28-Diacetylpurimlagenin A C34H54O5 ITOAEQXJBSLHQR-PZXTYGFMSA-N CC(=O)OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C InChI=1S/C34H54O5/c1-21(35)38-20-34-17-16-29(3,4)18-24(34)23-10-11-26-31(7)14-13-28(39-22(2)36)30(5,6)25(31)12-15-32(26,8)33(23,9)19-27(34)37/h10,24-28,37H,11-20H2,1-9H3/t24-,25-,26+,27+,28-,31-,32+,33+,34+/m0/s1 [(4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate 542.4 15382797 BXGC0048832 Trifloroside C35H42O20 RMBMLYUFYBZPCX-QMAQYXMSSA-N OC[C@H]1O[C@@H](Oc2cccc(c2O)C(=O)OC2[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C35H42O20/c1-5-17-18-9-10-46-31(44)20(18)12-48-33(17)55-35-30(50-16(4)39)29(49-15(3)38)28(23(53-35)13-47-14(2)37)54-32(45)19-7-6-8-21(24(19)40)51-34-27(43)26(42)25(41)22(11-36)52-34/h5-8,12,17-18,22-23,25-30,33-36,40-43H,1,9-11,13H2,2-4H3/t17-,18 [(2R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 782.23 6326199 BXGC0048833 Cumulene C10H10O2 KCADUUDDTBWILK-UHFFFAOYSA-N CCCC=C=C=C1C=CC(=O)O1 InChI=1S/C10H10O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h4,7-8H,2-3H2,1H3 5-hexa-1,2-dienylidenefuran-2-one 162.07 6324998 BXGC0048834 pumilaside A C21H38O8 DQRUOTCFENUXKV-YGZACVIGSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2[C@@](C)(O)CC[C@@H]3O)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O8/c1-10(2)11-5-7-20(3)13(23)6-8-21(4,27)18(20)17(11)29-19-16(26)15(25)14(24)12(9-22)28-19/h10-19,22-27H,5-9H2,1-4H3/t11-,12+,13-,14+,15-,16+,17+,18-,19-,20+,21-/m0/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aS,5S,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 418.26 10526066 BXGC0048835 dicetylphosphate C32H67O4P RNPXCFINMKSQPQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)O InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34) dihexadecyl hydrogen phosphate 546.48 75143 BXGC0048836 n.a C19H29NO11 HUWTZBOJJBRSIK-JSWWDMIRSA-N OC[C@H]1O[C@@H](OC[C@H]2CCC(=O)N2C2=C(OC)C(=O)C[C@](C2)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H29NO11/c1-29-17-10(4-19(28,8-22)5-11(17)23)20-9(2-3-13(20)24)7-30-18-16(27)15(26)14(25)12(6-21)31-18/h9,12,14-16,18,21-22,25-28H,2-8H2,1H3/t9-,12-,14-,15+,16-,18-,19+/m1/s1 447.17 BXGC0048837 (S)-3-Hydroxymyristic acid C14H28O3 ATRNZOYKSNPPBF-ZDUSSCGKSA-N CCCCCCCCCCC[C@@H](CC(=O)O)O InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m0/s1 (3S)-3-hydroxytetradecanoic acid 244.2 5312869 BXGC0048838 n.a C15H28O4 OOVYFGQDUNZBAS-QANKYFMGSA-N O[C@H]1C[C@](C)(O)[C@@H]2[C@@]([C@@H]1O)(C)CC[C@@H]2CC(O)(C)C InChI=1S/C15H28O4/c1-13(2,18)7-9-5-6-14(3)11(9)15(4,19)8-10(16)12(14)17/h9-12,16-19H,5-8H2,1-4H3/t9-,10+,11+,12-,14-,15+/m1/s1 272.2 BXGC0048839 7alpha-hydroxydehydroabietinol C20H30O2 PORHOKHIMOFMMH-FUMNGEBKSA-N OC[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(C)C)C InChI=1S/C20H30O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,17-18,21-22H,5,8-9,11-12H2,1-4H3/t17-,18+,19+,20-/m1/s1 (1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol 302.22 21626425 CHEMBL599790 BXGC0048840 n.a C19H24O7 KFXQGQPYRLXSLU-FCMXZFRVSA-N C/C=C(\C(=O)OCOC/C=C/c1cc(OC)c(c(c1)OC)OC(=O)C)/C InChI=1S/C19H24O7/c1-6-13(2)19(21)25-12-24-9-7-8-15-10-16(22-4)18(26-14(3)20)17(11-15)23-5/h6-8,10-11H,9,12H2,1-5H3/b8-7+,13-6- 364.15 BXGC0048841 n.a C29H42O18 ABKPQICIFGNRAA-HLPYVYAISA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)/C=C/COC(=O)C[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H42O18/c1-29(9-18(32)33,47-28-25(40)23(38)21(36)17(12-31)45-28)10-19(34)43-6-4-5-13-7-14(41-2)26(15(8-13)42-3)46-27-24(39)22(37)20(35)16(11-30)44-27/h4-5,7-8,16-17,20-25,27-28,30-31,35-40H,6,9-12H2,1-3H3,(H,32,33)/b5-4+/t16-,17-,20-,21-,22+,23 678.24 BXGC0048842 Cyclopropyl isothiocyanate C4H5NS JGFBQFKZKSSODQ-UHFFFAOYSA-N S=C=NC1CC1 InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2 isothiocyanatocyclopropane 99.01 92463 BXGC0048843 Sandosaponin B C48H76O19 WIHKYILMSPQBIM-YJALUIELSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3(C([C@@]2(C)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,20,22-38,40-42,4 (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5- 956.5 10510130 BXGC0048844 fucitol C6H14O5 SKCKOFZKJLZSFA-KCDKBNATSA-N OC[C@H]([C@@H]([C@@H]([C@@H](O)C)O)O)O InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1 (2R,3S,4R,5S)-hexane-1,2,3,4,5-pentol 166.08 445724 DB03815 FOC BXGC0048845 Guanosine Triphosphate C10H16N5O14P3 XKMLYUALXHKNFT-UUOKFMHZSA-N O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)nc2O InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate 522.99 135398633 DB04137 GTP CHEMBL1233147 BXGC0048846 3Beta-O-[Beta-D-Glucopyranosyl-(1->2)-Beta-D-Glucuronopyranosyl]Echinocystic Acid 28-O-Beta-D-Glucopyranosyl Ester C48H76O20 XUABDGHVQGEIHV-VQLRXJPZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O20/c1-43(2)14-15-48(42(62)68-40-35(59)31(55)29(53)23(19-50)64-40)21(16-43)20-8-9-25-45(5)12-11-27(44(3,4)24(45)10-13-46(25,6)47(20,7)17-26(48)51)65-41-37(33(57)32(56)36(66-41)38(60)61)67-39-34(58)30(54)28(52)22(18-49)63-39/h8,21-37,39-41,4 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydr 972.49 24897816 CHEMBL486881 BXGC0048847 (E)-Methyl 2-((2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyacrylate C23H30N2O4 LELBFTMXCIIKKX-ALKREAHSSA-N COC=C([C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)C(=O)OC InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/t14-,16+,19+/m1/s1 methyl 2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 398.22 92204 BXGC0048848 N-methylglutamate C6H11NO4 XLBVNMSMFQMKEY-BYPYZUCNSA-N CN[C@H](C(=O)O)CCC(=O)O InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 (2S)-2-(methylamino)pentanedioic acid 161.07 439377 EME BXGC0048849 (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate C16H18N2O9S UKRMDFPJXIVYCZ-BXUZGUMPSA-N OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CCCC(=O)C(=O)O InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1 (6R,7R)-3-(acetyloxymethyl)-7-[(5-carboxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 414.07 440452 BXGC0048850 (4aalpha)-2-Hydroxy-2beta,5,5,8abeta-tetramethyldecalin-1beta-((R)-3-methylvaleric acid methyl) ester C21H38O3 GOECIRGMYVJNBS-BPERIUBUSA-N COC(=O)C[C@@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C21H38O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h15-17,23H,7-14H2,1-6H3/t15-,16+,17-,20+,21-/m1/s1 methyl (3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate 338.28 102367812 BXGC0048851 n.a C51H82O22 OCKBRECFENYRAW-DJQRUTETSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)OC[C@@H]([C@H](C3)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]( InChI=1S/C51H82O22/c1-19-18-64-51(15-28(19)54)20(2)32-29(73-51)14-27-25-8-7-23-13-24(9-11-49(23,5)26(25)10-12-50(27,32)6)67-48-44(72-45-39(61)36(58)33(55)21(3)65-45)43(35(57)31(17-53)69-48)71-46-41(63)38(60)42(22(4)66-46)70-47-40(62)37(59)34(56)30(16-52)6 1046.53 BXGC0048852 (S)-2-Hydroxybutyric acid C4H8O3 AFENDNXGAFYKQO-VKHMYHEASA-N CC[C@@H](C(=O)O)O InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 (2S)-2-hydroxybutanoic acid 104.05 440864 BXGC0048853 CARANINE C16H17NO3 XKYSLILSDJBMCU-CEPMMTIFSA-N O[C@@H]1CC=C2C3[C@@H]1c1cc4OCOc4cc1CN3CC2 InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16?/m1/s1 271.12 11471238 BXGC0048854 N-Demethyldoryphornine C10H9NO3 YYEIJLABMZNYGQ-UHFFFAOYSA-N COc1cc2ccnc(c2cc1O)O InChI=1S/C10H9NO3/c1-14-9-4-6-2-3-11-10(13)7(6)5-8(9)12/h2-5,12H,1H3,(H,11,13) 7-hydroxy-6-methoxy-2H-isoquinolin-1-one 191.06 12148518 BXGC0048855 Sulfemodin 8-O-beta-D-glucoside C21H20O13S YJQCYRDCKZTEMM-JNHRPPPUSA-N OC[C@H]1O[C@@H](Oc2cc(cc3c2C(=O)c2c(C3=O)cc(cc2O)C)OS(=O)(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O13S/c1-7-2-9-14(11(23)3-7)18(26)15-10(16(9)24)4-8(34-35(29,30)31)5-12(15)32-21-20(28)19(27)17(25)13(6-22)33-21/h2-5,13,17,19-23,25,27-28H,6H2,1H3,(H,29,30,31)/t13-,17-,19+,20-,21-/m1/s1 [5-hydroxy-7-methyl-9,10-dioxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl] hydrogen sulfate 512.06 10962298 BXGC0048856 (1S,8aS)-Decahydro-1beta,3abeta,5aalpha-trimethyl-4-methylenecyclopenta[c]pentalene C15H24 KPKLYXVMHOVJJL-MYPMTAMASA-N C=C1C[C@@]2([C@]3([C@]1(C)CC[C@@H]3C)CCC2)C InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h11H,2,5-10H2,1,3-4H3/t11-,13+,14+,15-/m0/s1 204.19 101622047 BXGC0048857 16-Oxolycoclavanol C30H48O4 QLFHDTVFRVKLCZ-HXYVPTRYSA-N OC[C@@]1(C)[C@H](O)CC[C@]2(C1CC[C@@]1(C2CC[C@H]2C(=CC(=O)[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C InChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3/t19-,21?,22?,23+,24+,25-,27-,28+,29+,30+/m0/s1 472.36 42608307 BXGC0048858 n.a C19H26O3 CJHPLMWJAULSPW-LBUCDYLVSA-N O=C1/C=C/[C@@H]2[C@@H](C2(C)C)C/C=C(\C(=O)[C@@H]2[C@H]1C[C@@H]([C@@H]2O)C)/C InChI=1S/C19H26O3/c1-10-5-6-13-14(19(13,3)4)7-8-15(20)12-9-11(2)18(22)16(12)17(10)21/h5,7-8,11-14,16,18,22H,6,9H2,1-4H3/b8-7+,10-5-/t11-,12-,13-,14+,16-,18-/m0/s1 302.19 BXGC0048859 p-Glucosyloxymandelonitrile C14H20O7 JUGNSCDMIZVJCB-DELNEQSJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,7,10-19H,6H2,1H3/t7?,10-,11-,12+,13-,14-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-(1-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 300.12 11972362 BXGC0048860 1,8-Bis(4-hydroxybenzyl)-4-methoxyphenanthrene-2,7-diol C29H24O5 GEUHSSNGWHSGHA-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(c(c1cc2)Cc1ccc(cc1)O)O)Cc1ccc(cc1)O InChI=1S/C29H24O5/c1-34-28-16-27(33)25(15-18-4-8-20(31)9-5-18)23-11-10-21-22(29(23)28)12-13-26(32)24(21)14-17-2-6-19(30)7-3-17/h2-13,16,30-33H,14-15H2,1H3 1,8-bis[(4-hydroxyphenyl)methyl]-4-methoxyphenanthrene-2,7-diol 452.16 14863079 BXGC0048861 n.a C17H20O2 XOCHIQZDEBSMIX-SJORKVTESA-N O[C@@H](C[C@@H](c1ccccc1)O)CCc1ccccc1 InChI=1S/C17H20O2/c18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2/t16-,17+/m1/s1 256.15 134970189 BXGC0048862 (1aS,4aS,7R,7aS,7bR)-1,1,7-trimethyl-4-methylene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol C15H24O FRMCCTDTYSRUBE-NLRWUALESA-N C=C1CC[C@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15-/m1/s1 (1aS,4aS,7R,7aS,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 220.18 71590568 BXGC0048863 Stigmasta-4,25-dien-3-one C29H46O IUJSEAGAJKMVBJ-XJZKHKOHSA-N CC[C@@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18,20-21,24-27H,2,7-17H2,1,3-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 410.35 71307334 BXGC0048864 (4As,6As,6Br,8R,10S,12Ar)-8,10-Dihydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid C30H48O4 KLHSKTMVSOWVLD-PCPVNUTRSA-N O[C@@H]1C[C@]2(C)C([C@@]3(C1C(C)(C)[C@H](CC3)O)C)CC=C1[C@@]2(C)CC[C@@]2(C1CC(CC2)(C)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 (4aS,6aS,6bR,8R,10S,12aR)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 9982268 CHEMBL1494479 BXGC0048865 Kaikasaponin I C42H68O13 PPWWANBMWAQXLQ-BOMMMDORSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)/t21-,22+,23- (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan 780.47 102120183 BXGC0048866 5-methyl-2-pyridone C6H7NO SOHMZGMHXUQHGE-UHFFFAOYSA-N Oc1ccc(cn1)C InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8) 5-methyl-1H-pyridin-2-one 109.05 70482 BXGC0048867 n.a C31H38O17 OGHKMYABKJLKTL-ROQAFNFSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C31H38O17/c32-9-20-22(36)23(37)24(48-29-26(39)31(41,13-44-29)12-43-28-25(38)30(40,10-33)11-42-28)27(47-20)45-15-6-16(34)21-17(35)8-18(46-19(21)7-15)14-4-2-1-3-5-14/h1-7,18,20,22-29,32-34,36-41H,8-13H2/t18-,20+,22+,23-,24+,25-,26-,27+,28-,29-,30+, (2S)-7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one 682.21 21672032 BXGC0048868 Slylocheilamide C28H44ClNO6 PBSMCFLXUIGLJN-PMETZGSZSA-N CCCCCCC[C@@H](C/C=C/CCC(=O)N(C/C(=C/Cl)/[C@]12O[C@H]1C[C@H]([C@H](C2=O)C)OC(=O)C)C)OC InChI=1S/C28H44ClNO6/c1-6-7-8-9-11-14-23(34-5)15-12-10-13-16-26(32)30(4)19-22(18-29)28-25(36-28)17-24(35-21(3)31)20(2)27(28)33/h10,12,18,20,23-25H,6-9,11,13-17,19H2,1-5H3/b12-10+,22-18-/t20-,23+,24-,25+,28+/m1/s1 [(1S,3R,4R,6S)-6-[(Z)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]prop-1-en-2-yl]-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] acetate 525.29 6440420 BXGC0048869 cytochalasin H C30H39NO5 NAEWXXDGBKTIMN-BBXOWAOSSA-N CC(=O)OC1/C=C/C(C)(O)CC(C/C=C/C2C31C(=NC(C3C(C)C(=C)C2O)Cc1ccccc1)O)C InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9+,15-14+ 493.28 5351303 CHEMBL2003636 BXGC0048870 3-dihydrocadambine C27H34N2O10 HNZGKRAKJFZQAY-SBAWYOAKSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](O)CN2[C@@H](C3)c3[nH]c4c(c3CC2)cccc4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17+,18-,19-,20+,22-,23+,24-,26+,27+/m1/s1 546.22 162138 BXGC0048871 n.a C15H26O2 IWQURBSTAIRNAE-GBJTYRQASA-N CC(C1=C[C@@H]2[C@@H]([C@](CC1)(C)O)CC[C@@]2(C)O)C InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1 238.19 124708082 BXGC0048872 Lespecyrtin B2 C20H18O4 YXOJEXDPGBEHQJ-WEVVVXLNSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C20H18O4/c1-20(2)12-11-16-18(23)10-8-15(19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+ (E)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 322.12 25208602 CHEMBL559972 BXGC0048873 Cynanoside I C48H74O19 WIFUKUGUMCYTEB-IWJBYVLDSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C InChI=1S/C48H74O19/c1-21-42(65-36-15-32(56-7)43(22(2)61-36)66-37-16-33(57-8)44(23(3)62-37)67-46-41(53)40(52)39(51)34(18-49)64-46)31(55-6)14-30(60-21)27-13-25-10-11-26-28(47(25,4)17-29(27)50)12-9-24-19-58-48(5)38(24)35(20-59-48)63-45(26)54/h10,19,21-23,26- 954.48 102351463 BXGC0048874 8alpha-(2-Methylacryloyloxy)-1-O-methylhirsutinolide 13-O-acetate C22H28O8 YWFWDFNNMSZVOA-JXRWWANWSA-N CO[C@@]12CC[C@](O1)(C)/C=C/1\C(=C(C(=O)O1)COC(=O)C)[C@H](C[C@H]2C)OC(=O)C(=C)C InChI=1S/C22H28O8/c1-12(2)19(24)28-16-9-13(3)22(26-6)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h10,13,16H,1,7-9,11H2,2-6H3/b17-10+/t13-,16+,21-,22+/m1/s1 420.18 70688595 CHEMBL2062867 BXGC0048875 4'-O-methylbonannione A C26H30O5 LKAFYCSXBIOTDY-KUCZMUFWSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O InChI=1S/C26H30O5/c1-16(2)6-5-7-17(3)8-13-20-21(27)14-24-25(26(20)29)22(28)15-23(31-24)18-9-11-19(30-4)12-10-18/h6,8-12,14,23,27,29H,5,7,13,15H2,1-4H3/b17-8+/t23-/m0/s1 422.21 11750568 CHEMBL479870 BXGC0048876 Benzoyl-oxypaeoniflorin C30H32O13 VIWQCBZFJFSCLC-OUMIQRQMSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1ccccc1)O[C@]12C[C@H]3C2(COC(=O)c2ccc(cc2)O)[C@H]2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19+,20-,21+,22-,25+,26+,27+,28?,29-,30-/m1/s1 600.18 11969004 BXGC0048877 n.a C27H44O4 FWCXELAAYFYCSR-SZKNJENVSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@H]1CC[C@@H]3[C@]([C@@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20-,21-,22-,23-,24+,25+,26+,27-/m1/s1 432.32 BXGC0048878 Saucerneol C31H38O8 PMOZJIPBLSZHEA-UHFFFAOYSA-N COc1cc(ccc1OC(C(c1ccc(c(c1)OC)OC)O)C)C1OC(C(C1C)C)c1ccc(c(c1)OC)O InChI=1S/C31H38O8/c1-17-18(2)31(39-30(17)21-8-11-23(32)26(15-21)35-5)22-10-13-25(28(16-22)37-7)38-19(3)29(33)20-9-12-24(34-4)27(14-20)36-6/h8-19,29-33H,1-7H3 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 538.26 73199957 BXGC0048879 Leaf alcohol C6H12O UFLHIIWVXFIJGU-KKLCAENNSA-N OCC/C(=C(\CC)/[2H])/[2H] InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-/i3D,4D (Z)-3,4-dideuteriohex-3-en-1-ol 100.09 10261058 BXGC0048880 IsodihydrofutoquinolB C21H24O5 SMOHLDSEWHACKE-SPLOXXLWSA-N C=CCC1=C[C@](OC)(C(=CC1=O)OC)[C@@H](Cc1ccc2c(c1)OCO2)C InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3/t14-,21-/m1/s1 (4S)-4-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one 356.16 25774968 CHEMBL290066 BXGC0048881 n.a C20H28O5 QPBIVEZQZLZRFV-SMAIBGKXSA-N CC[C@H](C(=O)O[C@H]1C/C=C(\C)/CC[C@@H]2[C@@H]([C@H]3[C@]1(C)O3)OC(=O)C2=C)C InChI=1S/C20H28O5/c1-6-12(3)18(21)23-15-10-8-11(2)7-9-14-13(4)19(22)24-16(14)17-20(15,5)25-17/h8,12,14-17H,4,6-7,9-10H2,1-3,5H3/b11-8+/t12-,14+,15+,16+,17+,20-/m1/s1 348.19 BXGC0048882 genistein C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-M [O-]c1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-olate 269.04 25201420 BXGC0048883 Heyneanone D C15H20O3 GWPVAGOEFQQHES-YVWWBNQGSA-N C/C/1=C/C(=O)/C(=C\C=C(/C(=O)CC1)\C)/C(O)(C)C InChI=1S/C15H20O3/c1-10-5-8-13(16)11(2)6-7-12(14(17)9-10)15(3,4)18/h6-7,9,18H,5,8H2,1-4H3/b10-9-,11-6-,12-7+ (2Z,4Z,7Z)-5-(2-hydroxypropan-2-yl)-2,8-dimethylcyclodeca-2,4,7-triene-1,6-dione 248.14 71578716 CHEMBL2332440 BXGC0048884 Genkwanol B C30H22O11 JTLAASAWWOBQSW-WHLDAIKOSA-N Oc1ccc(cc1)[C@H]1OC2=C(C[C@@H]1O)C(=O)C=C1[C@@]32Oc2cc(O)cc(c2C(=O)[C@@]3(O)[C@@H](O1)c1ccc(cc1)O)O InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)25-21(36)11-18-19(34)12-23-30(28(18)40-25)29(38,27(39-23)14-3-7-16(32)8-4-14)26(37)24-20(35)9-17(33)10-22(24)41-30/h1-10,12,21,25,27,31-33,35-36,38H,11H2/t21-,25+,27-,29+,30-/m0/s1 558.12 15735849 BXGC0048885 5'-Prenylbutein C20H20O5 XHTOWVVXFDSBGH-XBXARRHUSA-N CC(=CCc1cc(/C=C/C(=O)c2ccc(cc2O)O)cc(c1O)O)C InChI=1S/C20H20O5/c1-12(2)3-5-14-9-13(10-19(24)20(14)25)4-8-17(22)16-7-6-15(21)11-18(16)23/h3-4,6-11,21,23-25H,5H2,1-2H3/b8-4+ (E)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one 340.13 11267805 CHEMBL253677 BXGC0048886 n.a C15H12O7 QIWOFDHUQPJCJF-GJZGRUSLSA-N Oc1ccc(c(c1)O)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C15H12O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,14-19,21H/t14-,15-/m0/s1 (2S,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 98049813 BXGC0048887 Isogeraniolen C9H16 WCMUAGGUXKQBSS-UHFFFAOYSA-N CC(=CCC=C(C)C)C InChI=1S/C9H16/c1-8(2)6-5-7-9(3)4/h6-7H,5H2,1-4H3 2,6-dimethylhepta-2,5-diene 124.13 521945 BXGC0048888 1-(2,4,6-Trimethoxyphenyl)-2-butene-1-one C13H16O4 ZJNUBHSFFWAWTP-AATRIKPKSA-N C/C=C/C(=O)c1c(OC)cc(cc1OC)OC InChI=1S/C13H16O4/c1-5-6-10(14)13-11(16-3)7-9(15-2)8-12(13)17-4/h5-8H,1-4H3/b6-5+ (E)-1-(2,4,6-trimethoxyphenyl)but-2-en-1-one 236.1 14162647 CHEMBL2272196 BXGC0048889 n.a C19H28O3 DPNVHMIGICYIAH-LWZVECSNSA-N O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC(=O)C2)C)C InChI=1S/C19H28O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11,14-17,22H,3-10H2,1-2H3/t11-,14-,15-,16+,17+,18-,19-/m0/s1 304.2 BXGC0048890 n.a C27H38O7 OSQUHJLUBNYFKD-PXAQALGRSA-N COc1c(OC)c(O)cc2c1c1c(C[C@@H]([C@H]([C@@H]2OCC(C)C)C)C)cc(c(c1OC)OC)OC InChI=1S/C27H38O7/c1-14(2)13-34-23-16(4)15(3)10-17-11-20(29-5)25(31-7)26(32-8)21(17)22-18(23)12-19(28)24(30-6)27(22)33-9/h11-12,14-16,23,28H,10,13H2,1-9H3/t15-,16+,23-/m0/s1 474.26 BXGC0048891 n.a C21H22O11 JSUSPSWATHLLME-ALLOUVLESA-N OC[C@H]1O[C@@H](O[C@@H]2C=C[C@](C=C2)(O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-8-14-17(26)18(27)19(28)20(32-14)30-10-1-3-21(29,4-2-10)15-7-12(25)16-11(24)5-9(23)6-13(16)31-15/h1-7,10,14,17-20,22-24,26-29H,8H2/t10-,14-,17-,18+,19-,20-,21-/m1/s1 450.12 BXGC0048892 (+) FanGchino-line C37H40N2O6 ZRMWSCPMGTWKPO-KYJUHHDHSA-N COc1c2CCN([C@@H]3c2cc(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)16-22-6-9-25(10-7-22)44-33-18-23(8-11-31(33)41-3)17-30-28-21-35(45-34)36(40)37(43-5)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1 608.29 74787556 BXGC0048893 achyranthoside G C47H72O20 PPCAKIXUPHBIEC-SOQNOQTCSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(C(C(=O)O)O)OCC(=O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H72O20/c1-42(2)14-16-47(41(60)61)17-15-45(6)21(22(47)18-42)8-9-25-44(5)12-11-26(43(3,4)24(44)10-13-46(25,45)7)64-40-35(67-39-30(53)29(52)28(51)23(19-48)63-39)33(31(54)34(66-40)37(58)59)65-38(32(55)36(56)57)62-20-27(49)50/h8,22-26,28-35,38-40,4 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trih 956.46 101451271 BXGC0048894 Lycodine C16H22N2 JJPMUZRSJKMFRK-JXFSHQFZSA-N C[C@@H]1C[C@@H]2Cc3c([C@]4(C1)[C@@H]2CCCN4)cccn3 InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12-,13-,16+/m1/s1 242.18 16058156 BXGC0048895 Picrasidine O C16H12N2O3 HPAUUBGCMSMJQK-UHFFFAOYSA-N COc1c2n(C)ccc3c2n(c(=O)c1=O)c1c3cccc1 InChI=1S/C16H12N2O3/c1-17-8-7-10-9-5-3-4-6-11(9)18-12(10)13(17)15(21-2)14(19)16(18)20/h3-8H,1-2H3 280.08 5320558 CHEMBL1700463 BXGC0048896 cholesterol C27H44O DJNCIOAUQVURTQ-RQZUOROGSA-N CC(CCC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=CC3)O)C)C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21,23,25,28H,6-8,10-17H2,1-5H3/t19-,21+,23-,25+,26+,27-/m1/s1 (3S,9S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 384.34 46840178 BXGC0048897 Leonotin C20H28O5 FJNCXZZQNBKEJT-LIFSKISDSA-N O=C1O[C@H]2C3[C@]1(C)CCC[C@]3(C)[C@@]([C@@](C2)(C)O)(O)CCc1ccoc1 InChI=1S/C20H28O5/c1-17-7-4-8-18(2)15(17)14(25-16(17)21)11-19(3,22)20(18,23)9-5-13-6-10-24-12-13/h6,10,12,14-15,22-23H,4-5,7-9,11H2,1-3H3/t14-,15?,17+,18+,19+,20+/m1/s1 348.19 101306752 BXGC0048898 Tenuifoliside B C30H36O17 HBYKIOIUVMDUIK-GUJRDUPISA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)(CO)O[C@H]1O[C@H](COC(=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H36O17/c1-41-17-9-14(10-18(42-2)22(17)35)3-8-21(34)45-27-24(37)19(11-31)46-30(27,13-32)47-29-26(39)25(38)23(36)20(44-29)12-43-28(40)15-4-6-16(33)7-5-15/h3-10,19-20,23-27,29,31-33,35-39H,11-13H2,1-2H3/b8-3+/t19-,20-,23-,24-,25+,26-,27+,29-,30+/ [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate 668.2 10055215 BXGC0048899 18Alpha-Glycyrrhetic Acid C30H46O4 MPDGHEJMBKOTSU-NFYGSHHYSA-N O=C1C=C2[C@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C(C1CC2)(C)C)O)C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22+,23-,26-,27+,28+,29-,30-/m1/s1 (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 470.34 12193680 50185128 CHEMBL378653 BXGC0048900 PREVITEXILACTONE C22H34O5 VMSPIYCFMMEMSY-HREPXLEDSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CC[C@@]1(O2)COC(=O)C1 InChI=1S/C22H34O5/c1-14-11-16(26-15(2)23)18-19(3,4)7-6-8-20(18,5)22(14)10-9-21(27-22)12-17(24)25-13-21/h14,16,18H,6-13H2,1-5H3/t14-,16-,18+,20+,21+,22-/m1/s1 378.24 21636179 CHEMBL2391699 BXGC0048901 n.a C11H10Br4O3 ANABQXMYIBYASY-YFKPBYRVSA-N BrC[C@H](Cc1c(Br)c(OC)c2c(c1Br)OCO2)Br InChI=1S/C11H10Br4O3/c1-16-9-7(14)6(2-5(13)3-12)8(15)10-11(9)18-4-17-10/h5H,2-4H2,1H3/t5-/m0/s1 505.74 BXGC0048902 n.a C56H42O12 HEIKOEZNFLUAEJ-MHTHFFFDSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc3c(c2[C@@H]2[C@H]1c1c([C@@H]2c2ccc(cc2)O)c(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O)[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)48-40(66)24-42-50(54(48)51(43)52)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-2 906.27 BXGC0048903 n.a C16H14O6 FTODBIPDTXRIGS-CYBMUJFWSA-M COc1cc(ccc1O)[C@H]1CC(=O)c2c(O1)cc(cc2O)[O-] InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/p-1/t13-/m1/s1 (2R)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-5-olate 301.07 BXGC0048904 Oscillotoxin C31H45BrO10 YOLKNISQJFUHRH-MUYIJVFOSA-N CO[C@H](c1cc(O)ccc1Br)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)CO)C InChI=1S/C31H45BrO10/c1-17(7-10-24(38-6)22-11-20(34)8-9-23(22)32)28-19(3)25-14-31(41-28)29(4,5)13-18(2)30(37,42-31)15-27(36)39-21(16-33)12-26(35)40-25/h8-9,11,17-19,21,24-25,28,33-34,37H,7,10,12-16H2,1-6H3/t17-,18+,19-,21+,24-,25-,28+,30-,31-/m0/s1 656.22 23425217 BXGC0048905 phenyl-Alanine C9H11NO2 XWKAVQKJQBISOL-ZETCQYMHSA-N C[C@@H](C(=O)O)Nc1ccccc1 InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1 (2S)-2-(phenylazaniumyl)propanoate 165.08 817923 BXGC0048906 (20S)-20-[2-O-(6-O-Acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]-3beta-(beta-D-glucopyranosyloxy)-2alpha,12beta-dihydroxydammarane-24-ene C50H84O20 KBJRVDWCMBWPHB-BJPFZRKASA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C50H84O20/c1-22(2)11-10-14-50(9,70-45-41(38(61)34(57)28(20-52)66-45)68-43-39(62)37(60)35(58)29(67-43)21-64-23(3)53)24-12-15-49(8)32(24)25(54)17-31-47(6)18-26(55)42(46(4,5)30(47)13-16-48(31,49)7)69-44-40(63)36(59)33(56)27(19-51)65-44/h11,24-45,51- [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phen 1004.56 46185852 CHEMBL1076878 BXGC0048907 10-Deoxy-4,4'-binecatorone C30H14N4O5 FNJFKZRQGGFNPC-UHFFFAOYSA-N Oc1ccc2c(c1)c1nccc3c1c(n2)C(=O)C(=C3C1=C(O)C(=O)c2c3c1ccnc3c1c(n2)cccc1)O InChI=1S/C30H14N4O5/c35-12-5-6-18-16(11-12)24-22-15(8-10-32-24)20(28(37)30(39)26(22)34-18)19-14-7-9-31-23-13-3-1-2-4-17(13)33-25(21(14)23)29(38)27(19)36/h1-11,35-37H 510.1 136908889 BXGC0048908 (20S,22R,23R,24R)-3beta-(beta-D-Xylopyranosyloxy)-16beta,23:22,25-diepoxycycloarta-23,24-diol C35H56O9 RQTXEZTYXQREQG-FLHZBHLPSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)[C@@H]2[C@@](O1)(O)[C@@H](C(O2)(C)C)O)C InChI=1S/C35H56O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22-,23-,24-,25+,26+,27-,28+,31+,32-,33+,3 620.39 21591252 BXGC0048909 n.a C16H24O5 JFGKUQUKBHVCMX-YUXPUSEYSA-N CO[C@H]1[C@@]2(C)[C@H](CC[C@@H]([C@@H]2C)O)C[C@@]23[C@@]1(O2)[C@@H](C)C(=O)O3 InChI=1S/C16H24O5/c1-8-11(17)6-5-10-7-15-16(21-15,9(2)12(18)20-15)13(19-4)14(8,10)3/h8-11,13,17H,5-7H2,1-4H3/t8-,9-,10+,11-,13-,14+,15-,16+/m0/s1 296.16 102210185 BXGC0048910 (-)-(7S,8S,7'r,8'r)-3',4'-Methylenedioxy-3,4,5,5'-Tetramethoxy-7,7'-Epoxylignan C23H28O7 RKSBJQZDPAGEQW-WVGOSAFVSA-N COc1cc(cc(c1OC)OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13+,20-,21+/m0/s1 6-[(2R,3R,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole 416.18 76321152 CHEMBL3105540 BXGC0048911 Pseudodiosgenin C27H42O3 KIDQUNOGEXTBNB-WIMXQSBWSA-N OC[C@@H](CCC1=C(C)[C@H]2[C@@H](O1)C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CC[C@@H](C1)O)C InChI=1S/C27H42O3/c1-16(15-28)5-8-23-17(2)25-24(30-23)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16,19-22,24-25,28-29H,5,7-15H2,1-4H3/t16-,19+,20-,21+,22+,24+,25+,26+,27+/m1/s1 414.31 10573853 BXGC0048912 n.a C84H134O41 AEPZIZXGVQDNGR-INBOFBDNSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](O[C@H]3[C@H](O[C@H]([C@H]([C@@H]3O)O)COC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@@H]5[C@]([C@]4(C[C@H]3O)C)(C)CC[C@H]3[C@@]5(C)CC[C@@H](C3(C)C)O[C@H]3O[C@@H](CO[C@H]4OC[C@@H]([C@@H]([C@H]4O[C@H]4OC[C@H]([C InChI=1S/C84H134O41/c1-12-80(8,108)19-13-14-33(2)68(106)109-31-42-53(96)56(99)66(124-75-67(123-73-60(103)54(97)51(94)41(26-85)116-73)61(104)63(34(3)115-75)120-71-62(105)64(40(89)30-112-71)121-69-57(100)48(91)37(86)27-110-69)76(118-42)125-77(107)84-23-22-7 1798.84 BXGC0048913 argemonine C21H25NO4 QEOWCPFWLCIQSL-IRXDYDNUSA-N COc1cc2c(cc1OC)C[C@@H]1N([C@H]2Cc2c1cc(c(c2)OC)OC)C InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m0/s1 355.18 442168 BXGC0048914 5,7-dimethoxy-4'-hydroxyflavone C17H14O5 ARICZLGTUHLTFQ-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)c1ccc(cc1)O InChI=1S/C17H14O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-9,18H,1-2H3 2-(4-hydroxyphenyl)-5,7-dimethoxychromen-4-one 298.08 161172 CHEMBL3288426 BXGC0048915 5beta,6beta-Epoxyergosta-24(28)-ene-3beta,7beta-diol C28H46O3 XHDGWDKXAGPPLU-BVHIWFKGSA-N O[C@H]1CC[C@]2([C@]3(C1)O[C@@H]3[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)O)C InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h16,18-25,29-30H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-/m1/s1 430.34 11732746 BXGC0048916 n.a C30H50O2 ZEGUWBQDYDXBNS-KPQSKKGLSA-N O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)C[C@H]1O)C)C)C InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22-,23+,24-,27-,28+,29-,30-/m1/s1 442.38 BXGC0048917 Nostginin BN741 C39H59N5O9 LMTZMDMYSIVNCR-KOQODJNWSA-N CCCCC[C@@H]([C@@H](C(=N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=N[C@H](C(=O)O)Cc1ccc(cc1)O)O)Cc1ccc(cc1)O)C)[C@H](CC)C)C)C(C)C)O)O)N InChI=1S/C39H59N5O9/c1-8-10-11-12-29(40)34(47)36(49)42-32(23(3)4)37(50)44(7)33(24(5)9-2)38(51)43(6)31(22-26-15-19-28(46)20-16-26)35(48)41-30(39(52)53)21-25-13-17-27(45)18-14-25/h13-20,23-24,29-34,45-47H,8-12,21-22,40H2,1-7H3,(H,41,48)(H,42,49)(H,52,53)/t2 (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxyoctanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid 741.43 10462730 BXGC0048918 2,3-Methylenedioxy-4,7-dimethoxyquinoline C12H11NO4 JOYNNZYGFVXVEZ-UHFFFAOYSA-N COc1ccc2c(c1)nc1c(c2OC)OCO1 InChI=1S/C12H11NO4/c1-14-7-3-4-8-9(5-7)13-12-11(10(8)15-2)16-6-17-12/h3-5H,6H2,1-2H3 6,9-dimethoxy-[1,3]dioxolo[4,5-b]quinoline 233.07 10775978 BXGC0048919 Isotridecanoic acid C13H26O2 SIOLDWZBFABPJU-UHFFFAOYSA-N CC(CCCCCCCCCC(=O)O)C InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15) 11-methyldodecanoic acid 214.19 33002 BXGC0048920 n.a C19H30O3 WBIJEFRHTANRST-NOGMMUBHSA-N O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2C[C@H](O)[C@@H]2[C@]1(C)CCC(=O)C2 InChI=1S/C19H30O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h12-17,21-22H,3-10H2,1-2H3/t12-,13+,14-,15-,16+,17-,18+,19+/m0/s1 (5S,6S,8S,9S,10R,13R,14S,16S)-6,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 306.22 99573705 BXGC0048921 2alpha,5alpha,9alpha-Trihydroxy-10beta,13alpha-diacetoxy-4b,20-epoxy-taxa-11-ene C24H36O8 AUQZHMAOZHESTB-VYWMGNECSA-N CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)C)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]([C@H]1O)(C)CC[C@@H]([C@@]12OC1)O)O InChI=1S/C24H36O8/c1-11-15(31-12(2)25)9-14-18(28)20-23(6,8-7-16(27)24(20)10-30-24)21(29)19(32-13(3)26)17(11)22(14,4)5/h14-16,18-21,27-29H,7-10H2,1-6H3/t14-,15-,16-,18+,19+,20-,21-,23+,24-/m0/s1 452.24 101916487 BXGC0048922 17-oxosparteine C15H24N2O YQMWQSMYVPLYDI-RFQIPJPRSA-N O=C1[C@@H]2C[C@H]([C@H]3N1CCCC3)CN1[C@@H]2CCCC1 InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13-,14+/m0/s1 248.19 218066 BXGC0048923 Tinzaparin C9H8O2 WBYWAXJHAXSJNI-UHFFFAOYSA-N OC(=O)C=Cc1ccccc1 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11) 3-phenylprop-2-enoic acid 148.05 8784 BXGC0048924 homatropine C16H21NO3 ZTVIKZXZYLEVOL-UHFFFAOYSA-N OC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2-phenylacetate 275.15 3623 82370 CHEMBL1237117 BXGC0048925 Tiliacorinine C36H36N2O5 DQIJJKSVYLLDQW-NSOVKSMOSA-N COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)C InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1 576.26 442369 CHEMBL2017489 BXGC0048926 Magnolianin C54H50O8 CEXVGDLGKOJDMY-XXWZEBKPSA-N C=CCc1ccc(cc1)Oc1cc(CC=C)cc2c1O[C@@H](COc1ccc(cc1c1cc(CC=C)ccc1O)CC=C)[C@@H](O2)c1cc(O)c(c(c1)Oc1ccc(cc1)CC=C)O InChI=1S/C54H50O8/c1-6-11-35-16-22-41(23-17-35)59-48-33-40(32-46(56)52(48)57)53-51(34-58-47-27-21-38(14-9-4)29-44(47)43-28-37(13-8-3)20-26-45(43)55)62-54-49(30-39(15-10-5)31-50(54)61-53)60-42-24-18-36(12-7-2)19-25-42/h6-10,16-33,51,53,55-57H,1-5,11-15,34H 5-[(2S,3S)-3-[[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]methyl]-7-prop-2-enyl-5-(4-prop-2-enylphenoxy)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol 826.35 9918938 BXGC0048927 cinnamate C9H8O2 WBYWAXJHAXSJNI-UHFFFAOYSA-M [O-]C(=O)C=Cc1ccccc1 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1 3-phenylprop-2-enoate 147.04 3920069 BXGC0048928 Proanthocyanidin der. C37H30O18 JSBXKZFDEDBAQA-WUFIRYPCSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2/t26-,29-,33-,34-,35-/m1/s1 [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 762.14 467305 CHEMBL161077 BXGC0048929 2,4-Diethylheptan-1-ol C11H24O MPSSVYBWYAOYHH-UHFFFAOYSA-N CCCC(CC(CO)CC)CC InChI=1S/C11H24O/c1-4-7-10(5-2)8-11(6-3)9-12/h10-12H,4-9H2,1-3H3 2,4-diethylheptan-1-ol 172.18 549992 BXGC0048930 n.a C29H46O6S XYYJZBQRTQGWHJ-JDPSZSOBSA-M CC([C@H](/C(=C/[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@]32OO[C@]2([C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])C=C3)C)/C)C)C InChI=1S/C29H46O6S/c1-18(2)21(5)19(3)16-20(4)23-8-9-24-26(23,6)12-11-25-27(7)13-10-22(33-36(30,31)32)17-28(27)14-15-29(24,25)35-34-28/h14-16,18,20-25H,8-13,17H2,1-7H3,(H,30,31,32)/p-1/b19-16+/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29+/m1/s1 521.29 BXGC0048931 subergorgic acid C15H20O3 LFKSRWRSZVCLFJ-VDHTUSMASA-N C[C@@H]1CC(=O)[C@@]23[C@H]1CC[C@@]3(C)C=C([C@@H]2C)C(=O)O InChI=1S/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)/t8-,9+,11+,14+,15+/m1/s1 (3R,3aS,5aS,8R,8aS)-3,5a,8-trimethyl-1-oxo-2,3,3a,4,5,8-hexahydrocyclopenta[h]pentalene-7-carboxylic acid 248.14 11054000 CHEMBL453238 BXGC0048932 n.a C9H18FO2P BSSKRMAEPPGXAO-ZDUSSCGKSA-N CC([P@](=O)(OC1CCCCC1)F)C InChI=1S/C9H18FO2P/c1-8(2)13(10,11)12-9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3/t13-/m0/s1 208.1 BXGC0048933 Rabdoserrin A C20H26O5 MOBGVVQDJSDAER-OSIPXPQKSA-N C=C1C2CCC3C(C1=O)([C@@H]2O)[C@@H]1OC2C43[C@H](C1)[C@@](CO2)(C)CCC4O InChI=1S/C20H26O5/c1-9-10-3-4-11-19-12-7-14(20(11,15(9)22)16(10)23)25-17(19)24-8-18(12,2)6-5-13(19)21/h10-14,16-17,21,23H,1,3-8H2,2H3/t10?,11?,12-,13?,14-,16-,17?,18+,19?,20?/m1/s1 346.18 24893369 BXGC0048934 uralenin C20H18O6 CQVDOHIEYGNTQX-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1cc(=O)c2c(o1)cc(cc2O)O)C InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-9,21-22,24-25H,4H2,1-2H3 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one 354.11 5315125 BXGC0048935 n.a C22H32O7 PPEMTMOKMZIGKS-RUGJIEMDSA-N CC(=O)O[C@]1(C)[C@@H](CC[C@]2([C@H]1C=C(C(=O)C2)C(O)(C)C)C)OC(=O)[C@@]1(C)O[C@@H]1C InChI=1S/C22H32O7/c1-12-21(6,28-12)18(25)27-17-8-9-20(5)11-15(24)14(19(3,4)26)10-16(20)22(17,7)29-13(2)23/h10,12,16-17,26H,8-9,11H2,1-7H3/t12-,16-,17-,20-,21+,22+/m1/s1 408.21 BXGC0048936 Pestalactam A C10H12ClNO4 DOKRABNEIOVPKX-UHFFFAOYSA-N O=c1cc([nH]c(=O)c(c1O)Cl)CC(O)(C)C InChI=1S/C10H12ClNO4/c1-10(2,16)4-5-3-6(13)8(14)7(11)9(15)12-5/h3,16H,4H2,1-2H3,(H,12,15)(H,13,14) 3-chloro-4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione 245.05 54749583 BXGC0048937 N-Desmethylthalidezine C37H40N2O7 QUNLCUCOOQVXQM-MBMZGMDYSA-N COc1c(OC)c2Oc3cc4c(cc3OC)CCN(C4Cc3ccc(Oc4cc(C[C@H]5c2c(c1O)CCN5)ccc4OC)cc3)C InChI=1S/C37H40N2O7/c1-39-15-13-23-19-30(42-3)32-20-26(23)28(39)17-21-6-9-24(10-7-21)45-31-18-22(8-11-29(31)41-2)16-27-33-25(12-14-38-27)34(40)36(43-4)37(44-5)35(33)46-32/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3/t27-,28?/m0/s1 624.28 5316597 BXGC0048938 augustine C17H19NO4 QLRRUWXMMVXORS-NRKLIOEPSA-N CO[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c(C3)cc2c(c1)OCO2 InChI=1S/C17H19NO4/c1-19-13-6-14-17(16-15(13)22-16)2-3-18(14)7-9-4-11-12(5-10(9)17)21-8-20-11/h4-5,13-16H,2-3,6-8H2,1H3/t13-,14-,15+,16+,17+/m1/s1 301.13 157561 CHEMBL462743 BXGC0048939 Cotinine C10H12N2O UIKROCXWUNQSPJ-VIFPVBQESA-N O=C1CC[C@H](N1C)c1cccnc1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 (5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one 176.09 854019 50370573 CHEMBL578211 BXGC0048940 linderane C15H16O4 KBMSVODXFLAQNJ-YWEYNIOJSA-N C/C/1=C/CCC23OC3C(c3c(C1)occ3C)OC2=O InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4- 260.1 5377561 BXGC0048941 narcissiflorine C41H64O13 DDHCJXBGKMDIFP-LLUWHUROSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C(=O)O InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)27(44)30(31(54-34)32(47)48)53-33-28(45)26(43)22(19-42)51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22 (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carb 764.43 162878 BXGC0048942 Methyl 6-O-[(E)-4-hydroxycinnamoyl]-beta-D-glucopyranoside C16H20O8 FDKJBXIGTBNKPD-ORXIWHNOSA-N CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H20O8/c1-22-16-15(21)14(20)13(19)11(24-16)8-23-12(18)7-4-9-2-5-10(17)6-3-9/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+/t11-,13-,14+,15-,16-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 340.12 15048037 BXGC0048943 Lycorine O1,O2-di-(beta-D-glucopyranoside) C28H37NO14 NAGIBFPIZBJGNH-DKVFUARPSA-N OC[C@H]1O[C@@H](O[C@H]2C=C3CCN4[C@H]3[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2cc3OCOc3cc2C4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H37NO14/c30-7-16-20(32)22(34)24(36)27(41-16)40-15-3-10-1-2-29-6-11-4-13-14(39-9-38-13)5-12(11)18(19(10)29)26(15)43-28-25(37)23(35)21(33)17(8-31)42-28/h3-5,15-28,30-37H,1-2,6-9H2/t15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25+,26+,27+,28-/m0/s1 611.22 101529183 BXGC0048944 n.a C21H20O10 SUTSVCLKBLJSPQ-RQXATKFSSA-N OC[C@H]1O[C@@H](c2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-7-16-18(27)19(28)20(29)21(31-16)9-4-12(25)17-13(26)6-14(30-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 432.11 13871824 BXGC0048945 Viscumneoside VI C24H26O12 GPCKIXOOCSOBEC-UHFFFAOYSA-N COc1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC(=O)C)C(C(C1O)O)O InChI=1S/C24H26O12/c1-10(25)33-9-19-21(29)22(30)23(31)24(36-19)34-12-6-14(27)20-15(28)8-16(35-18(20)7-12)11-3-4-13(26)17(5-11)32-2/h3-7,16,19,21-24,26-27,29-31H,8-9H2,1-2H3 [3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate 506.14 42608005 BXGC0048946 n.a C20H28O ISHVJVXYPLFKAL-ICSRJNTNSA-N O=C1C[C@H]2C(C)(C)CCC[C@]2(c2c1cc(cc2)C(C)C)C InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20-/m0/s1 284.21 BXGC0048947 Cynanoside G C41H62O16 JMLUQNLKDNOKLQ-QJNOYYCFSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@]1([C@H](OC3=O)CO2)O)C InChI=1S/C41H62O16/c1-19-35(44)29(47-6)14-34(51-19)56-36-20(2)52-32(13-26(36)42)57-37-21(3)53-33(15-30(37)48-7)54-28-12-22-8-10-24-25(39(22,4)16-27(28)43)11-9-23-17-49-40(5)41(23,46)31(18-50-40)55-38(24)45/h8,17,19-21,24-37,42-44,46H,9-16,18H2,1-7H3/t19-, 810.4 11445764 BXGC0048948 N-acetyl-D-glucosamine C8H14N2O6 CFHQIDNEXLQJPR-QQGCVABSSA-N OC[C@H]1O[C@@]2(O)N[C@]2([C@H]([C@@H]1O)O)N=C(O)C InChI=1S/C8H14N2O6/c1-3(12)9-7-6(14)5(13)4(2-11)16-8(7,15)10-7/h4-6,10-11,13-15H,2H2,1H3,(H,9,12)/t4-,5-,6+,7+,8-/m1/s1 N-[(1S,2R,3S,4R,6R)-2,3,6-trihydroxy-4-(hydroxymethyl)-5-oxa-7-azabicyclo[4.1.0]heptan-1-yl]acetamide 234.09 56955950 BXGC0048949 n.a C30H50O4 YHJGJKRPDMVIKU-MWEFLRMLSA-N O[C@@H]1C[C@H](CO[C@H]1C(O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20-,22-,23+,24+,25-,28-,29+,30-/m1/s1 474.37 BXGC0048950 Lanosta-7,24-dienol C30H50O DICCPNLDOZNSML-KJKMAAEHSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23+,25+,26+,28-,29-,30+/m1/s1 (3S,5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 12302189 BXGC0048951 n.a C31H36O8 MJWFUUHPIKTGPJ-OOMCCBEKSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@H]2[C@]1(C)[C@]1(C=C[C@H]([C@]1(C)C=O)c1ccoc1)O[C@H]2O)(C)C(=O)C=C3)C)\C InChI=1S/C31H36O8/c1-7-17(2)25(34)38-24-21-22-27(3,16-37-21)11-9-20(33)29(22,5)23-26(35)39-31(30(23,24)6)12-8-19(28(31,4)15-32)18-10-13-36-14-18/h7-15,19,21-24,26,35H,16H2,1-6H3/b17-7+/t19-,21+,22-,23-,24+,26+,27-,28-,29-,30-,31+/m0/s1 536.24 71664833 BXGC0048952 n.a C34H47NO10 PHASMOUKYDUAOZ-XSPQKPIWSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@H]2OC(=O)c2ccccc2)([C@@H]([C@H]1O)OC)O)OC(=O)C)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24-,25-,26-,27-,28+,29-,31+,32-,33+ 629.32 BXGC0048953 glycyrrhizol B C21H18O5 BKLGAGSBCOUJGV-UHFFFAOYSA-N COc1cc(O)cc2c1c1oc3c(c1CO2)ccc1c3C=CC(O1)(C)C InChI=1S/C21H18O5/c1-21(2)7-6-13-15(26-21)5-4-12-14-10-24-17-9-11(22)8-16(23-3)18(17)20(14)25-19(12)13/h4-9,22H,10H2,1-3H3 350.12 11609971 CHEMBL495062 BXGC0048954 n.a C35H54O6 RYXWJNUZKCVUBO-QOKAWUKMSA-N C[C@@H](CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)/C(=C/CCC1=CC[C@@H](CC1)C(=C)C)/C)CCCC1=CC[C@@H](CC1)C(=C)C InChI=1S/C35H54O6/c1-23(2)29-17-13-27(14-18-29)11-7-9-25(5)21-39-35-33(37)32(36)31(22-40-35)41-34(38)26(6)10-8-12-28-15-19-30(20-16-28)24(3)4/h10,13,15,25,29-33,35-37H,1,3,7-9,11-12,14,16-22H2,2,4-6H3/b26-10+/t25-,29+,30+,31-,32+,33-,35-/m1/s1 570.39 BXGC0048955 n.a C21H22O7 IPQQRODECSTJDH-GOSISDBHSA-N COc1cc([C@H]2CC(=O)c3c(O2)c(CC=C(C)C)c(cc3O)O)c(cc1O)O InChI=1S/C21H22O7/c1-10(2)4-5-11-13(22)8-16(25)20-17(26)9-18(28-21(11)20)12-6-19(27-3)15(24)7-14(12)23/h4,6-8,18,22-25H,5,9H2,1-3H3/t18-/m1/s1 386.14 BXGC0048956 Piceatannol 3'-O-glucoside C20H22O9 UMGCIIXWEFTPOC-CUYWLFDKSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)/C=C/c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-7-10(3-4-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 (2S,3R,4S,5S,6R)-2-[5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 406.13 11968990 CHEMBL109802 BXGC0048957 Prionitiside B C27H30O16 HIJRVCJWFOZBPS-XCOUFQSISA-N Oc1cc(O)c2c(c1)oc(c2C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-18(32)20(34)22(36)26(40-8)39-7-15-19(33)21(35)23(37)27(42-15)43-25(38)17-16-13(31)5-10(28)6-14(16)41-24(17)9-2-3-11(29)12(30)4-9/h2-6,8,15,18-23,26-37H,7H2,1H3/t8-,15+,18-,19+,20+,21-,22+,23+,26+,27-/m0/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate 610.15 10555712 BXGC0048958 n.a C15H22N2O2 QMGGMESMCJCABO-OZOFRIEWSA-N O=C1C=CC[C@H]2N1C[C@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3 InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12-,13-,15+,17+/m1/s1 262.17 BXGC0048959 n.a C51H56O8 NPRQKFYPVYHEKW-UHFFFAOYSA-N CC(=CCC1(CC=C(C)C)C(=C(CC2=C(O)C(c3c(C2=O)c(O)c2c(O)cc(cc2c3)C)(CC=C(C)C)CC=C(C)C)C(=O)c2c1cc1cc(C)cc(c1c2O)O)O)C InChI=1S/C51H56O8/c1-26(2)11-15-50(16-12-27(3)4)36-23-32-19-30(9)21-38(52)40(32)46(56)42(36)44(54)34(48(50)58)25-35-45(55)43-37(24-33-20-31(10)22-39(53)41(33)47(43)57)51(49(35)59,17-13-28(5)6)18-14-29(7)8/h11-14,19-24,52-53,56-59H,15-18,25H2,1-10H3 796.4 BXGC0048960 Stachyuranin B C49H38O28 KWFIVIPPHVXCII-MVBPXVKJSA-N O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]1COc1c(O)cc4c(c1O)C[C@@H]([C@H](O4)c1ccc(c(c1)O)O)O)cc(c(c3O)O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C49H38O28/c50-18-2-1-12(3-19(18)51)42-24(56)4-13-27(74-42)9-25(57)43(33(13)59)72-11-28-45(77-49(71)17-8-23(55)37(63)41(67)32(17)30-15(47(69)75-28)6-21(53)35(61)39(30)65)44-26(58)10-73-46(68)14-5-20(52)34(60)38(64)29(14)31-16(48(70)76-44)7-22(54)3 1074.15 101686907 BXGC0048961 6-Hydroxykaempferol 3-beta-rutinoside C27H30O16 QYRJNVCANQPMCH-QGAVNTNWSA-N Oc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C27H30O16/c1-8-15(30)20(35)22(37)26(40-8)39-7-13-17(32)21(36)23(38)27(42-13)43-25-19(34)14-12(6-11(29)16(31)18(14)33)41-24(25)9-2-4-10(28)5-3-9/h2-6,8,13,15,17,20-23,26-33,35-38H,7H2,1H3/t8-,13+,15-,17+,20+,21-,22+,23+,26+,27-/m0/s1 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 10371537 CHEMBL449793 BXGC0048962 Hernandion C22H22O7 ZGLXUQQMLLIKAN-QTJFZDIUSA-N COc1cc(cc(c1OC)OC)[C@@H]1[C@@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19-,20+/m0/s1 (5S,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 398.14 9978176 CHEMBL255919 BXGC0048963 n.a C33H52O18 LQGIUKGEJMQURS-KXHDFOTPSA-N OC[C@H]1O[C@@H](OC[C@H]([C@@H]2C[C@H]([C@@H]([C@H]2COC(=O)C[C@@H]2/C(=C\C)/[C@@H](OC=C2C(=O)OC)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H52O18/c1-5-15-17(19(30(44)45-4)12-48-31(15)51-33-29(43)27(41)25(39)22(9-35)50-33)7-23(37)46-11-18-14(3)20(36)6-16(18)13(2)10-47-32-28(42)26(40)24(38)21(8-34)49-32/h5,12-14,16-18,20-22,24-29,31-36,38-43H,6-11H2,1-4H3/b15-5+/t13-,14-,16+,17-,18 736.32 BXGC0048964 n.a C30H50N2O4 QDWARQARJPJBNM-RHZDIEHQSA-N C/C=C(\C(=N[C@H]1[C@@H](O)C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)/C InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9-/t18-,20+,21+,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1 502.38 BXGC0048965 3',4'-Demethylene-4-Demethyl-Podophyllotoxin C20H20O8 SMPCOLOECPREKW-MJQACMKBSA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc(O)c(c2)O)O InChI=1S/C20H20O8/c1-26-14-3-8(4-15(27-2)19(14)24)16-9-5-12(21)13(22)6-10(9)18(23)11-7-28-20(25)17(11)16/h3-6,11,16-18,21-24H,7H2,1-2H3/t11-,16+,17-,18-/m0/s1 (3aR,4R,9R,9aR)-4,6,7-trihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one 388.12 468863 CHEMBL99342 BXGC0048966 n.a C41H64N9O17 SKHHUGSHUNHDGV-WCSCWZOQSA-N OCC/C(=C/C(=O)N(CCC[C@H]1N=C(O)[C@H](CO)N=C(O)[C@@H](CCCN(C(=O)/C=C(/CCO)\C)[O-])N=C(O)[C@@H](N=C([C@@H](N=C(CN=C1O)O)CCCN(C(=O)/C=C(/CCO)\C)[O-])O)CO)[O-])/C InChI=1S/C41H64N9O17/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-29(8-5-14-49(66)35(58)20-26(2)11-17-52)38(61)46-32(24-55)41(64)45-30(39(62)47-31(23-54)40(63)44-28)9-6-15-50(67)36(59)21-27(3)12-18-53/h19-21,28-32,51-55H,4-18,22-24H2,1-3H3 954.44 BXGC0048967 2-Desoxy-6-Epi-Parthemollin C15H20O3 NLZBDTSRJVCTCF-QCZZGDTMSA-N CC(=O)CCC1=C[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@H]1C InChI=1S/C15H20O3/c1-9-4-7-13-11(3)15(17)18-14(13)8-12(9)6-5-10(2)16/h8-9,13-14H,3-7H2,1-2H3/t9-,13-,14+/m0/s1 (3aS,6S,8aR)-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one 248.14 14605949 CHEMBL2206434 BXGC0048968 Arctigenin C21H24O6 NQWVSMVXKMHKTF-HOTGVXAUSA-N COc1cc(ccc1OC)C[C@H]1COC(=O)[C@H]1Cc1ccc(c(c1)OC)O InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16-/m0/s1 (3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 372.16 5318509 BXGC0048969 alpha-Erythroidine C16H19NO3 IXPDLJKEPLTCOU-FFSVYQOJSA-N CO[C@H]1C=CC2=CCN3[C@]2(C1)C1=CC(=O)OC[C@H]1CC3 InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/t11-,13+,16+/m1/s1 273.14 441076 BXGC0048970 glucosylceramide C36H69NO8 IYCYEZLMOLRFAN-IUGLYQEMSA-N CCCCCCCCCCCCC/C=C/[C@H]([C@@H](N=C(CCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31+,33+,34-,35+,36+/m0/s1 N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]dodecanamide 643.5 20057354 BXGC0048971 20Beta-Hydroxytingenone C28H36O4 LLINHWDEBZOLGN-CVDLMKFLSA-N O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(O)C(=O)C3)C)C)C(=C1O)C InChI=1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28-/m1/s1 (6aS,6bS,8aS,11R,12aR,14aR)-3,11-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picene-2,10-dione 436.26 44559597 CHEMBL487800 BXGC0048972 Gynosaponin V C54H92O22 NSBBZPLOZQNGDH-IDABPYBGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C54H92O22/c1-23(2)11-10-15-54(9,76-49-45(41(66)37(62)29(22-57)72-49)75-46-42(67)38(63)34(59)24(3)69-46)25-12-17-53(8)33(25)26(58)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)73-48-44(40(65)36(61)28(21-56)71-48)74-47-43(68)39(64)35(60)27(20-5 (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5 1092.61 102165751 BXGC0048973 evodine C18H19NO5 LNJTUUHDKCPQAA-UHFFFAOYSA-N COc1c(OCC(C(=C)C)O)ccc2c1nc1occc1c2OC InChI=1S/C18H19NO5/c1-10(2)13(20)9-24-14-6-5-11-15(17(14)22-4)19-18-12(7-8-23-18)16(11)21-3/h5-8,13,20H,1,9H2,2-4H3 1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methylbut-3-en-2-ol 329.13 398789 BXGC0048974 n.a C35H38N4O5 UJFSDLUIECNORA-LDCXZXNSSA-N COC(=O)[C@H]1C(=O)c2c3C1=C1NC(=CC4=NC(=Cc5[nH]c(Cc(c2C)[nH]3)c(CC)c5C)C(=C4C)C=C)[C@H]([C@@H]1CCC(=O)O)C InChI=1S/C35H38N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-13,17,21,31,37-39H,1,9-11,14H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1 594.28 BXGC0048975 4-hydroxy-alpha-lapachone C15H14O4 KHDNNHZLJJJVFO-JTQLQIEISA-N O[C@H]1CC(C)(C)OC2=C1C(=O)c1c(C2=O)cccc1 InChI=1S/C15H14O4/c1-15(2)7-10(16)11-12(17)8-5-3-4-6-9(8)13(18)14(11)19-15/h3-6,10,16H,7H2,1-2H3/t10-/m0/s1 (4S)-4-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione 258.09 10061048 CHEMBL471807 BXGC0048976 n.a C44H76N18O14 DCRCBWSYABKTBA-YWBCJJLJSA-N NCCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=O)O)C)O)CO)O)N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@H](C(C)C)N=C([C@@H](N=C([C@@H](N)C)O)C)O)O)CC(=N)O)O)Cc1[nH]cnc1)O)CCC(=N)O)O)CCCNC(=N)N)O InChI=1S/C44H76N18O14/c1-20(2)33(62-35(67)22(4)54-34(66)21(3)46)42(74)60-29(16-32(48)65)40(72)59-28(15-24-17-51-19-53-24)39(71)58-27(11-12-31(47)64)38(70)57-26(10-8-14-52-44(49)50)36(68)56-25(9-6-7-13-45)37(69)61-30(18-63)41(73)55-23(5)43(75)76/h17,19-23, (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5 1080.58 10463862 BXGC0048977 4-nitrosotoluene C7H7NO NYJYFSGMYHSTNZ-UHFFFAOYSA-N O=Nc1ccc(cc1)C InChI=1S/C7H7NO/c1-6-2-4-7(8-9)5-3-6/h2-5H,1H3 1-methyl-4-nitrosobenzene 121.05 12166 BXGC0048978 (R)-(+)-Methylsuccinic acid C5H8O4 WXUAQHNMJWJLTG-GSVOUGTGSA-N OC(=O)C[C@H](C(=O)O)C InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1 (2R)-2-methylbutanedioic acid 132.04 77983 JO3 BXGC0048979 n.a C30H38O4 RBJDJJGMGHKQMI-XHDLGADSSA-N C=C1CCC[C@@]2([C@H]1CC1=C(C)C(=O)O[C@@]1(C2)[C@@]12OC(=O)C(=C2C[C@@H]2[C@](C1)(C)CCCC2=C)C)C InChI=1S/C30H38O4/c1-17-9-7-11-27(5)15-29(23(13-21(17)27)19(3)25(31)33-29)30-16-28(6)12-8-10-18(2)22(28)14-24(30)20(4)26(32)34-30/h21-22H,1-2,7-16H2,3-6H3/t21-,22-,27-,28+,29+,30+/m0/s1 462.28 BXGC0048980 n.a C29H48O JZVFJDZBLUFKCA-JJERAKMWSA-N CC[C@H](C(C)C)/C=C/[C@@H]([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1C2=CC[C@H]2[C@]1(C)CC[C@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28-,29-/m0/s1 412.37 BXGC0048981 Pinusolidic Acid C20H28O4 FHQSDRHZGCMBKG-FIYPYCPBSA-N C=C1CC[C@@H]2[C@]([C@H]1CCC1=CCOC1=O)(C)CCC[C@]2(C)C(=O)O InChI=1S/C20H28O4/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(22)23)15(13)7-6-14-9-12-24-17(14)21/h9,15-16H,1,4-8,10-12H2,2-3H3,(H,22,23)/t15-,16+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 332.2 25880646 CHEMBL465159 BXGC0048982 morroniside C17H26O11 YTZSBJLNMIQROD-SFBCHFHNSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)O[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1 methyl (1S,3R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 406.15 11228693 CHEMBL1209803 BXGC0048983 n.a C18H23NO5 FWGFMRUWDLZDIQ-RNJTYBCJSA-N CO[C@H]1[C@H](O)C=C2[C@H]([C@@H]1c1cc3OCOc3cc1CO)N(C)CC2 InChI=1S/C18H23NO5/c1-19-4-3-10-5-13(21)18(22-2)16(17(10)19)12-7-15-14(23-9-24-15)6-11(12)8-20/h5-7,13,16-18,20-21H,3-4,8-9H2,1-2H3/t13-,16+,17-,18+/m1/s1 333.16 BXGC0048984 (+)-Ledene C15H24 WGTRJVCFDUCKCM-IGHBBLSQSA-N C[C@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12+,13+,14+/m0/s1 (1aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene 204.19 11074500 BXGC0048985 n.a C17H24O3 JATCNILBQFTWFJ-XKQJLSEDSA-N CCO[C@]12OC(=O)C(=C2C[C@@H]2[C@](C1)(C)CCCC2=C)C InChI=1S/C17H24O3/c1-5-19-17-10-16(4)8-6-7-11(2)13(16)9-14(17)12(3)15(18)20-17/h13H,2,5-10H2,1,3-4H3/t13-,16+,17-/m0/s1 276.17 BXGC0048986 1962A C30H45N5O8 YHTLEEMONFFJCU-LNEBKTTKSA-N CC(C[C@H]1N=C(O)CN=C(O)[C@H](Cc2ccc(cc2)O)N=C(O)[C@@H](N=C(CN=C([C@@H](OC1=O)CC(C)C)O)O)C(C)C)C InChI=1S/C30H45N5O8/c1-16(2)11-22-30(42)43-23(12-17(3)4)28(40)32-15-25(38)35-26(18(5)6)29(41)34-21(27(39)31-14-24(37)33-22)13-19-7-9-20(36)10-8-19/h7-10,16-18,21-23,26,36H,11-15H2,1-6H3,(H,31,39)(H,32,40)(H,33,37)(H,34,41)(H,35,38)/t21-,22+,23-,26-/m0/s1 (3R,9S,12S,18S)-9-[(4-hydroxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone 603.33 24178774 CHEMBL404847 BXGC0048987 n.a C39H62O13 FWAUBWMZNFOEIR-JYKPZXKCSA-N CO[C@H]1C[C@@]2(C)[C@@H]([C@@]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)(CO)C(=O)OC)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H]([C@]1([C@H]2CC(C)(C)CC1)C(=O)OC)O)C InChI=1S/C39H62O13/c1-34(2)13-14-38(32(46)49-7)21(15-34)20-9-10-24-35(3)16-22(48-6)30(52-31-29(45)28(44)27(43)23(18-40)51-31)39(19-41,33(47)50-8)25(35)11-12-36(24,4)37(20,5)17-26(38)42/h9,21-31,40-45H,10-19H2,1-8H3/t21-,22-,23+,24+,25-,26-,27+,28+,29+,30- 738.42 BXGC0048988 caprariolide A C15H18O3 YDUFVPKWFQXSAZ-ZETOZRRWSA-N C[C@@H]1CC(=C[C@@]2(C1)OC(=O)[C@H](C2)C)c1cocc1 InChI=1S/C15H18O3/c1-10-5-13(12-3-4-17-9-12)8-15(6-10)7-11(2)14(16)18-15/h3-4,8-11H,5-7H2,1-2H3/t10-,11+,15+/m1/s1 246.13 10634166 CHEMBL520566 BXGC0048989 n.a C16H18O9 RQESGOWYIIHJON-FBUXBERBSA-N COc1cc(C=CC(=O)OC[C@@H]([C@H]2OC(=O)[C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C16H18O9/c1-23-11-6-8(2-4-9(11)17)3-5-12(19)24-7-10(18)15-13(20)14(21)16(22)25-15/h2-6,10,13-15,17-18,20-21H,7H2,1H3/t10-,13-,14-,15+/m0/s1 354.1 BXGC0048990 rhapontisterone C27H44O8 PJHYXCVCRWJEMV-XYFSXPBDSA-N CC([C@H](C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)O)C InChI=1S/C27H44O8/c1-13(2)16(28)10-22(33)26(5,34)21-6-7-27(35)15-9-17(29)14-8-18(30)19(31)11-24(14,3)23(15)20(32)12-25(21,27)4/h9,13-14,16,18-23,28,30-35H,6-8,10-12H2,1-5H3/t14-,16-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 496.3 11799446 BXGC0048991 n.a C13H16O5 XXSIFLZTMKFILP-WPVFPWIVSA-N O[C@@H]1OC[C@@H]2[C@H](C1)C=C[C@]12OC(=O)C(=C1)[C@@H](O)C InChI=1S/C13H16O5/c1-7(14)9-5-13(18-12(9)16)3-2-8-4-11(15)17-6-10(8)13/h2-3,5,7-8,10-11,14-15H,4,6H2,1H3/t7-,8-,10+,11+,13-/m0/s1 252.1 BXGC0048992 3-Geranyl-1-(3-Methylbutanoyl)-Phloroglucinol C20H28O4 TXDNBNXWWCEVMG-NTEUORMPSA-N C/C(=C\Cc1c(O)cc(c(c1O)C(=O)C(C)C)O)/CCC=C(C)C InChI=1S/C20H28O4/c1-12(2)7-6-8-14(5)9-10-15-16(21)11-17(22)18(20(15)24)19(23)13(3)4/h7,9,11,13,21-22,24H,6,8,10H2,1-5H3/b14-9+ 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one 332.2 10426888 CHEMBL524326 BXGC0048993 gorgosterol C30H50O YRPMZHRSQIFCLR-HADHOPQFSA-N O[C@@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2CC[C@@]2([C@@H]3CC[C@H]2[C@H]([C@H]2C[C@]2(C)C(C(C)C)C)C)C)C1)C InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19-,20?,22-,23-,24+,25-,26-,27-,28-,29+,30-/m1/s1 (3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 101306741 BXGC0048994 n.a C35H54O10 MMUZCGDUYFPTGC-MYTXUIJCSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)O)C(=O)O)C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H54O10/c1-30(28(40)41)12-14-35(29(42)43)15-13-33(4)19(20(35)16-30)6-7-23-31(2)10-9-24(45-27-26(39)25(38)21(37)17-44-27)32(3,18-36)22(31)8-11-34(23,33)5/h6,20-27,36-39H,7-18H2,1-5H3,(H,40,41)(H,42,43)/t20-,21+,22+,23+,24-,25-,26+,27-,30-,31-,32 634.37 BXGC0048995 2,5-Octadecadienoic acid, methyl ester C19H34O2 PMDHZIKSBMJUQT-QYWXAPKASA-N CCCCCCCCCCCC/C=C/C/C=C/C(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h14-15,17-18H,3-13,16H2,1-2H3/b15-14+,18-17+ methyl (2E,5E)-octadeca-2,5-dienoate 294.26 5362667 BXGC0048996 Justicidin B C21H16O6 VKHANCMHYATJMZ-UHFFFAOYSA-N COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)C(=O)CO1 InChI=1S/C21H16O6/c1-23-16-6-12-7-19-21(14(22)9-25-19)20(13(12)8-17(16)24-2)11-3-4-15-18(5-11)27-10-26-15/h3-8H,9-10H2,1-2H3 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxybenzo[f][1]benzofuran-3-one 364.09 44365806 CHEMBL149056 BXGC0048997 n.a C20H26N2 NSDQMUJDDVITQX-IEZWGBDMSA-N CC1=CC[C@H]2C[C@@H]1[C@H](Cc1c[nH]c3c1cccc3)NC2(C)C InChI=1S/C20H26N2/c1-13-8-9-15-11-17(13)19(22-20(15,2)3)10-14-12-21-18-7-5-4-6-16(14)18/h4-8,12,15,17,19,21-22H,9-11H2,1-3H3/t15-,17-,19-/m0/s1 294.21 BXGC0048998 Caryophyllene oxide C15H24O NVEQFIOZRFFVFW-BHPKHCPMSA-N C=C1CC[C@H]2O[C@]2(CC[C@@H]2[C@@H]1CC2(C)C)C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m1/s1 220.18 9991037 CHEMBL479134 BXGC0048999 methyl foveolate A C31H54O5 KMTSRTXGLOZVER-NWZPQFJUSA-N COC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C(O)(C)C InChI=1S/C31H54O5/c1-26(2,33)22-13-18-30(7)23(28(22,5)16-15-25(32)35-9)11-10-20-21(12-17-29(20,30)6)31(8)19-14-24(36-31)27(3,4)34/h20-24,33-34H,10-19H2,1-9H3/t20-,21+,22+,23-,24-,28+,29-,30-,31+/m1/s1 methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate 506.4 70698185 BXGC0049000 n.a C48H78O19 WYQVAPGDARQUBT-RWHJNCKLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 958.51 BXGC0049001 1,4-dideoxy-1,4-imino-D-xylitol C5H11NO3 OQEBIHBLFRADNM-WISUUJSJSA-N OC[C@H]1NC[C@@H]([C@H]1O)O InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5+/m1/s1 (2R,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol 133.07 9877375 CHEMBL374349 BXGC0049002 n.a C15H22O2 IOHUKXKGHJOVIW-JVLSTEMRSA-N OC(=O)C(=C)[C@@H]1CCC2=CCC[C@@H]([C@]2(C1)C)C InChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h6,10,12H,2,4-5,7-9H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid 234.16 14527136 BXGC0049003 n.a C43H66O14 GYUJGADWPXGDBO-QWNZJSNPSA-N CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@H]1[C@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)O)O)C)O[C@H](CC[C@H]2O)C[C@](C(=O)O)(O)C InChI=1S/C43H66O14/c1-24-20-33(55-43(22-24)34(46)11-10-29(54-43)23-40(5,50)39(48)49)25(2)8-9-28-13-17-42(53-28)18-14-32-38(57-42)35(47)27(4)37(52-32)31(45)21-30(44)36-26(3)12-16-41(56-36)15-6-7-19-51-41/h8-9,22,25-26,28-38,44-47,50H,4,6-7,10-21,23H2,1-3,5 806.45 BXGC0049004 isoelliptol C20H16O6 VHLZJIBDJSOIAT-UHFFFAOYSA-N COc1cc(OC)c(cc1c1coc2c(c1=O)cc1c(c2)occ1)OC InChI=1S/C20H16O6/c1-22-16-9-19(24-3)18(23-2)7-12(16)14-10-26-17-8-15-11(4-5-25-15)6-13(17)20(14)21/h4-10H,1-3H3 6-(2,4,5-trimethoxyphenyl)furo[3,2-g]chromen-5-one 352.09 44575275 CHEMBL481251 BXGC0049005 (1R)-2-[(2R,6S)-6-[(2S)-2-Hydroxy-2-Phenylethyl]-1-Methylpiperidin-2-Yl]-1-Phenylethanol C22H29NO2 OWGJQNXIWMMDTH-COPRSSIGSA-N O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)C[C@H](c1ccccc1)O InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+ (1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol 339.22 442646 CHEMBL122676 BXGC0049006 Taccalonolide A C36H46O14 PTTJLTMUKRRHAT-VJAKQJMOSA-N CC(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C3)[C@H]2[C@@]([C@H]1OC(=O)C)(C)[C@H]1[C@H](C)C=C3[C@]([C@@H]1[C@@H]2OC(=O)C)(C)[C@](C)(O)C(=O)O3 InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,2 702.29 441685 CHEMBL1821838 BXGC0049007 3,4-Bis(methoxycarbonyl)benzoic acid C11H10O6 KUQGJFOIULVBKJ-UHFFFAOYSA-N COC(=O)c1cc(ccc1C(=O)OC)C(=O)O InChI=1S/C11H10O6/c1-16-10(14)7-4-3-6(9(12)13)5-8(7)11(15)17-2/h3-5H,1-2H3,(H,12,13) 3,4-bis(methoxycarbonyl)benzoic acid 238.05 610016 BXGC0049008 n.a C39H62O10 JEJMRHFAAVVELE-PNIYEBGJSA-N CCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2([C@H]1[C@@]1(C)[C@@H](O)CC(=O)C([C@@H]1C[C@H]2OC(=O)C)(C)C)C)[C@@H]1C[C@H](O[C@H]1OC)[C@@H](C(O)(C)C)O InChI=1S/C39H62O10/c1-11-12-13-14-31(43)48-25-20-37(7)23(22-17-24(49-34(22)46-10)33(44)36(5,6)45)15-16-26(37)39(9)30(47-21(2)40)18-27-35(3,4)28(41)19-29(42)38(27,8)32(25)39/h16,22-25,27,29-30,32-34,42,44-45H,11-15,17-20H2,1-10H3/t22-,23-,24-,25+,27-,29-,3 690.43 BXGC0049009 madecassoside C48H78O20 BNMGUJRJUUDLHW-ODCOUYPHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydr 974.51 73415765 BXGC0049010 11-hydroxy-1-isomangostin C24H26O7 YHXWPTCZEWMDBD-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)C(C2)O)O InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(10-15(26)22(12)29-5)30-17-9-14(25)13-8-18(27)24(3,4)31-23(13)20(17)21(19)28/h6,9-10,18,25-27H,7-8H2,1-5H3 3,5,9-trihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one 426.17 46880203 50311740 CHEMBL1080697 BXGC0049011 1,2,4-trivinylcyclohexane C12H18 KTRQRAQRHBLCSQ-UHFFFAOYSA-N C=CC1CCC(C(C1)C=C)C=C InChI=1S/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h4-6,10-12H,1-3,7-9H2 1,2,4-tris(ethenyl)cyclohexane 162.14 96529 BXGC0049012 n.a C12H16O3 OWGMKPUUVAPERD-AATRIKPKSA-N OCc1ccc(c(c1)/C=C/C(O)(C)C)O InChI=1S/C12H16O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-7,13-15H,8H2,1-2H3/b6-5+ 208.11 BXGC0049013 Canthoside A C19H26O12 ZOIVCDCWDFQVRB-IYUSDFNASA-N COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OCC([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O12/c1-27-16(25)9-4-2-3-5-10(9)30-17-14(23)13(22)12(21)11(31-17)6-28-18-15(24)19(26,7-20)8-29-18/h2-5,11-15,17-18,20-24,26H,6-8H2,1H3/t11-,12-,13+,14-,15+,17-,18-,19?/m1/s1 methyl 2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybenzoate 446.14 6324880 BXGC0049014 Prenylcandidusin B C27H28O6 JIAZRMIMWOXXHE-UHFFFAOYSA-N COc1cc2c(cc1OC)oc1c2c(OC)cc(c1OC)c1ccc(c(c1)CC=C(C)C)O InChI=1S/C27H28O6/c1-15(2)7-8-17-11-16(9-10-20(17)28)18-12-24(31-5)25-19-13-22(29-3)23(30-4)14-21(19)33-27(25)26(18)32-6/h7,9-14,28H,8H2,1-6H3 2-(3-methylbut-2-enyl)-4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol 448.19 53262877 CHEMBL1795462 BXGC0049015 n.a C26H30O5 BQZAYGMHUNJOFN-QHCPKHFHSA-N CC(=CCc1cc(cc(c1O)C)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O)C InChI=1S/C26H30O5/c1-14(2)6-8-17-11-18(10-16(5)25(17)30)23-13-22(29)24-21(28)12-20(27)19(26(24)31-23)9-7-15(3)4/h6-7,10-12,23,27-28,30H,8-9,13H2,1-5H3/t23-/m0/s1 422.21 BXGC0049016 Cycloarterenol C30H50O ONQRKEUAIJMULO-COENLIPYSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29?,30?/m1/s1 426.39 44434254 CHEMBL393145 BXGC0049017 n.a C22H22O10 BLQZDYPOGVRYRX-LWMOOPSISA-N CC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C22H22O10/c1-2-14-18(28)19(29)20(30)22(31-14)17-12(26)6-11(25)16-13(27)7-15(32-21(16)17)8-3-4-9(23)10(24)5-8/h3-7,14,18-20,22-26,28-30H,2H2,1H3/t14-,18-,19+,20-,22+/m1/s1 446.12 BXGC0049018 Dahuribirin G C34H34O13 XHOJVUSXFWDYQT-UHFFFAOYSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OCC(C(O)(C)C)OC(C(COc1c2occc2c(c2c1oc(=O)cc2)OC)O)(C)C InChI=1S/C34H34O13/c1-33(2,38)22(16-44-32-28-20(12-14-42-28)26(40-6)18-8-10-24(37)46-30(18)32)47-34(3,4)21(35)15-43-31-27-19(11-13-41-27)25(39-5)17-7-9-23(36)45-29(17)31/h7-14,21-22,35,38H,15-16H2,1-6H3 9-[2-hydroxy-3-[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one 650.2 10985146 BXGC0049019 METHYL UNDECANOATE C12H24O2 XPQPWPZFBULGKT-UHFFFAOYSA-N CCCCCCCCCCC(=O)OC InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3-11H2,1-2H3 methyl undecanoate 200.18 15607 BXGC0049020 panduratin C C26H30O5 UDUSGBMXZRNBJM-ZFGGDYGUSA-N COc1cc(O)cc(c1C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccc(cc1)O)C)O InChI=1S/C26H30O5/c1-15(2)5-11-20-16(3)6-12-21(17-7-9-18(27)10-8-17)24(20)26(30)25-22(29)13-19(28)14-23(25)31-4/h5-10,13-14,20-21,24,27-29H,11-12H2,1-4H3/t20-,21+,24-/m1/s1 (2,4-dihydroxy-6-methoxyphenyl)-[(1R,2S,6R)-6-(4-hydroxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]methanone 422.21 6483647 CHEMBL398871 BXGC0049021 n.a C47H51NO17 MSSOSOXUURLBHN-XLCXBCOCSA-N CCC(=O)OC1C2[C@@H](OC(=O)c3ccccc3)C34[C@@]([C@@H]1OC(=O)C)(COC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@H]([C@@H]([C@]4(C)O)OC(=O)[C@H]([C@H](c1c(C(=O)OC[C@]2(C)O3)cccn1)C)C)O InChI=1S/C47H51NO17/c1-8-31(51)61-35-32-36(62-41(54)28-16-11-9-12-17-28)47-45(7,57)37(63-40(53)25(3)24(2)33-30(20-15-21-48-33)43(56)59-22-44(32,6)65-47)34(52)38(64-42(55)29-18-13-10-14-19-29)46(47,23-58-26(4)49)39(35)60-27(5)50/h9-21,24-25,32,34-39,52,57H 901.32 BXGC0049022 n.a C62H100O32 LEYSLXXOZMMZLD-BKDUTSHMSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(CC2=O)C)CC[C@]2([C@@H]4C[C@@H]3[C@@H]2[C@@H]([C@@](O3)(OC)CCC(=C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H] InChI=1S/C62H100O32/c1-22(19-82-54-48(79)45(76)41(72)34(16-63)87-54)9-12-62(81-6)23(2)37-33(94-62)14-28-26-8-7-25-13-32(29(66)15-61(25,5)27(26)10-11-60(28,37)4)86-58-52(93-57-49(80)44(75)38(69)24(3)85-57)51(43(74)35(17-64)88-58)91-59-53(92-56-47(78)40(71) 1356.62 BXGC0049023 muricin H C35H64O6 LZWAOCORLSBLAU-FNSYIFFZSA-N CCCCCCC[C@@H]([C@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C35H64O6/c1-3-4-5-12-17-22-31(36)32(37)23-18-19-24-33(38)34-26-25-30(41-34)21-16-14-11-9-7-6-8-10-13-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31-,32-,33+,34+/m0/s1 (2S)-2-methyl-4-[12-[(2S,5R)-5-[(1R,6S,7S)-1,6,7-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2H-furan-5-one 580.47 44566985 CHEMBL449255 BXGC0049024 Ganschisandrine C22H28O5 JLJAVUZBHSLLJL-RZMCSOMXSA-N COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22-/m0/s1 (2S,3S,4R,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane 372.19 11975478 CHEMBL469500 BXGC0049025 (5S)-7-(3,4-Dihydroxyphenyl)-5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)Heptan-3-One C20H24O6 MSLIBNPPWWCGPY-HNNXBMFYSA-N COc1cc(CCC(=O)C[C@H](CCc2ccc(c(c2)O)O)O)ccc1O InChI=1S/C20H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,15,21,23-25H,2-3,6-7,12H2,1H3/t15-/m0/s1 (5S)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one 360.16 56675574 CHEMBL1824580 BXGC0049026 [(1S,2S)-2-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]beta-D-glucopyranoside C16H24O10 UKYKCLFPJXHNON-ZWMPHZAGSA-N OC[C@@H]([C@H](c1ccc(c(c1)OC)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O10/c1-24-9-4-7(2-3-8(9)19)12(20)10(5-17)25-16-15(23)14(22)13(21)11(6-18)26-16/h2-4,10-23H,5-6H2,1H3/t10-,11+,12-,13+,14-,15+,16+/m0/s1 (2R,3R,4S,5S,6R)-2-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 376.14 44577289 CHEMBL468549 BXGC0049027 n.a C15H26O YAYULTVMGYOHHF-SCDSUCTJSA-N CC([C@@H]1CC(C)(C)[C@@H](C2=C1CC[C@H]2C)O)C InChI=1S/C15H26O/c1-9(2)12-8-15(4,5)14(16)13-10(3)6-7-11(12)13/h9-10,12,14,16H,6-8H2,1-5H3/t10-,12+,14-/m1/s1 222.2 BXGC0049028 quercetin 3-O-glucopyranoside C21H18O13 DUBCCGAQYVUYEU-ROQVLGAUSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H](C(C1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14?,15-,16?,19-,21+/m0/s1 (2S,3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 478.07 44259219 BXGC0049029 (+)-Curcuphenol C15H22O BTXSROVNGICYFE-ZDUSSCGKSA-N CC(=CCC[C@@H](c1ccc(cc1O)C)C)C InChI=1S/C15H22O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,8-10,13,16H,5,7H2,1-4H3/t13-/m0/s1 5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]phenol 218.17 156118 CHEMBL451860 BXGC0049030 n.a C22H28O11 MROFSLICZQYTLD-OQGTXBCOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)C)O InChI=1S/C22H28O11/c1-9-16(25)14(7-23)31-21(17(9)26)32-20-15-11(13(8-30-20)18(27)29-3)4-5-22(15)6-12(10(2)24)19(28)33-22/h4-6,8-11,14-17,20-21,23-26H,7H2,1-3H3/t9-,10-,11+,14+,15+,16-,17+,20-,21-,22+/m0/s1 468.16 BXGC0049031 2-hydroxy-1,2,3-propanetricarboxylic acid 2-methyl ester C7H10O7 HCVBQXINVUFVCE-UHFFFAOYSA-N COC(=O)C(CC(=O)O)(CC(=O)O)O InChI=1S/C7H10O7/c1-14-6(12)7(13,2-4(8)9)3-5(10)11/h13H,2-3H2,1H3,(H,8,9)(H,10,11) 3-hydroxy-3-methoxycarbonylpentanedioic acid 206.04 12566215 CHEMBL235362 BXGC0049032 Pinocarvyl acetate C12H18O2 UDBAGFUFASPUFS-OUAUKWLOSA-N CC(=O)O[C@@H]1C[C@H]2C[C@@H](C1=C)C2(C)C InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3/t9-,10+,11-/m1/s1 [(1R,3R,5R)-6,6-dimethyl-4-methylidene-3-bicyclo[3.1.1]heptanyl] acetate 194.13 162395 BXGC0049033 Prehumulone C22H32O5 OIXWZZRPUMLSMY-UHFFFAOYSA-N CC(CCC(=O)C1=C(O)C(=C(C(C1=O)(O)CC=C(C)C)O)CC=C(C)C)C InChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,24-25,27H,8-10,12H2,1-6H3 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one 376.22 90473758 BXGC0049034 n.a C32H52O2 RNPKHELEHLFZEU-YOJQYFTNSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(C)C)C)C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h10-11,20,22-27H,12-19H2,1-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1 468.4 BXGC0049035 Procyanidin B2 C30H26O12 XFZJEEAOWLFHDH-DAIQQCIXSA-N Oc1cc(O)c2c(c1)OC(C([C@H]2c1c(O)cc(c2c1OC(C(C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22?,26-,27?,28?,29?/m1/s1 2-(3,4-dihydroxyphenyl)-8-[(4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 578.14 360757 BXGC0049036 n.a C51H82O21 MDCUMTGKKLOMCW-JZENLXAZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h 1030.53 BXGC0049037 Benzyl 2-methoxybenzoate C15H14O3 QEQSUVJMTPTKRW-UHFFFAOYSA-N COc1ccccc1C(=O)OCc1ccccc1 InChI=1S/C15H14O3/c1-17-14-10-6-5-9-13(14)15(16)18-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3 benzyl 2-methoxybenzoate 242.09 584904 BXGC0049038 n.a C53H86O22 UIMSMPXWHBZAKD-LUILBUBDSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@@]3([C@@H]([C@]2(C)CO)CC[C@]2([C@H]3CC=C3[C@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-38(63)35(60)28(21-69-43-39(64)33(58)26(56)20-68-43)72-46(42)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-45-41(66)37(62)34(59)27(19-54)71-45)50(5,22-55)29(49)10-13-52(30,7)51(24,6)1 1074.56 BXGC0049039 gibberellic acid C19H22O6 IXORZMNAPKEEDV-QTWFBFKQSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H](C2(C)C(=O)O3)O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1 346.14 439551 BXGC0049040 n.a C21H32O8 OWPORVMZZJAHEF-GJKCWYORSA-N OC[C@H]1O[C@@H](O[C@@H]2C/C=C(\C)/CC[C@@H]3[C@@H](/C=C/2\C)OC(=O)[C@H]3C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3/b10-5+,11-8+/t12-,13-,14+,15+,16+,17+,18-,19+,21+/m0/s1 412.21 BXGC0049041 dendrobine C16H25NO2 RYAHJFGVOCZDEI-IWFXWKQNSA-N CC([C@H]1C2C(=O)O[C@H]1C1[C@@]3(C2CCC3CN1C)C)C InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9?,10?,11-,12?,13+,14?,16-/m0/s1 263.19 118701398 BXGC0049042 Anhydromaggiemycin C22H16O8 UUAGKLUSYOOORZ-UHFFFAOYSA-N COC(=O)c1c(CC)cc(c2c1c(O)c1C(=O)c3cccc(c3C(=O)c1c2O)O)O InChI=1S/C22H16O8/c1-3-8-7-11(24)14-15(12(8)22(29)30-2)21(28)16-17(20(14)27)19(26)13-9(18(16)25)5-4-6-10(13)23/h4-7,23-24,27-28H,3H2,1-2H3 methyl 2-ethyl-4,5,7,12-tetrahydroxy-6,11-dioxotetracene-1-carboxylate 408.08 124643 CHEMBL226282 BXGC0049043 n.a C80H120O39 RQKQAXWOMIQHQI-DSFZRCLYSA-N COc1ccc(cc1)C=CC(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@] InChI=1S/C80H120O39/c1-32-46(87)50(91)54(95)66(107-32)116-61-59(113-45(86)17-12-35-10-13-36(104-9)14-11-35)34(3)109-70(62(61)117-69-57(98)60(115-71-63(99)80(103,30-84)31-106-71)58(33(2)108-69)114-65-53(94)49(90)42(28-105-65)112-67-55(96)51(92)47(88)40(26- 1704.74 BXGC0049044 3beta-[[(2S,3R,5R)-3-Hydroxy-3-(methoxycarbonyl)-5-methyltetrahydrofuran-2-yl]oxy]-2alpha,10,14-trihydroxy-19-nor-5alpha-carda-20(22)-enolide C29H42O10 PGXIIAPCALOVBF-OLEQQPCLSA-N COC(=O)[C@@]1(O)C[C@H](O[C@H]1O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)O)CC[C@]1([C@]3(O)CC[C@@H]1C1=CC(=O)OC1)C)C InChI=1S/C29H42O10/c1-15-12-28(34,24(32)36-3)25(38-15)39-22-11-17-4-5-20-19(27(17,33)13-21(22)30)6-8-26(2)18(7-9-29(20,26)35)16-10-23(31)37-14-16/h10,15,17-22,25,30,33-35H,4-9,11-14H2,1-3H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1 methyl (2S,3R,5R)-3-hydroxy-5-methyl-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,10,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxolane-3-carboxylate 550.28 101376174 BXGC0049045 Nonylisobutyrat C13H26O2 SXMUYNHMPAZLEB-UHFFFAOYSA-N CCCCCCCCCOC(=O)C(C)C InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-15-13(14)12(2)3/h12H,4-11H2,1-3H3 nonyl 2-methylpropanoate 214.19 517863 BXGC0049046 methysticin C15H14O5 GTEXBOVBADJOQH-DUXPYHPUSA-N COC1=CC(=O)OC(C1)/C=C/c1ccc2c(c1)OCO2 InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+ 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one 274.08 5899068 BXGC0049047 Epirhododendrin C16H24O7 KLLYDTMVSVIJEH-PQZGBVCXSA-N OC[C@H]1O[C@@H](O[C@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12+,13+,14-,15+,16+/m0/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol 328.15 656573 CHEMBL4061040 BXGC0049048 Decurrenside A C21H26O8 UPQCMLGSXKAYME-BOIXPFOFSA-N CCCCOC(=O)[C@@]1(O)C[C@H]2O[C@@H]([C@@H](O1)[C@H]2O)COC(=O)/C=C/c1ccccc1 InChI=1S/C21H26O8/c1-2-3-11-26-20(24)21(25)12-15-18(23)19(29-21)16(28-15)13-27-17(22)10-9-14-7-5-4-6-8-14/h4-10,15-16,18-19,23,25H,2-3,11-13H2,1H3/b10-9+/t15-,16-,18+,19-,21-/m1/s1 butyl (1R,3R,5S,6R,8S)-3,8-dihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-4,7-dioxabicyclo[3.2.1]octane-3-carboxylate 406.16 57333156 BXGC0049049 Haplamine C15H15NO3 IXRKDGGGFFCRIR-UHFFFAOYSA-N COc1ccc2c(c1)c1OC(C)(C)C=Cc1c(n2)O InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) 9-methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one 257.11 648601 36843 CHEMBL1488010 BXGC0049050 baohuoside II C26H28O10 RPLMLWBOUPDPQF-GULSFEPBSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C InChI=1S/C26H28O10/c1-11(2)4-9-15-16(28)10-17(29)18-20(31)25(36-26-22(33)21(32)19(30)12(3)34-26)23(35-24(15)18)13-5-7-14(27)8-6-13/h4-8,10,12,19,21-22,26-30,32-33H,9H2,1-3H3/t12-,19-,21+,22+,26-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 500.17 5481982 78941 CHEMBL1728934 BXGC0049051 scroside B C31H40O16 MTKGYCQUEWGDQW-CRVIUCGDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H40O16/c1-41-19-7-4-16(11-18(19)34)9-10-43-30-28(40)29(47-31-27(39)26(38)24(36)21(13-32)45-31)25(37)22(46-30)14-44-23(35)8-5-15-3-6-17(33)20(12-15)42-2/h3-8,11-12,21-22,24-34,36-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22-,24-,25-,26+,27-,28-,29+,30- [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 668.23 9831187 BXGC0049052 Philogaline C35H32N2O6 XFBNCBBULBPNCL-UHFFFAOYSA-N COc1cc2CCN=C3c2cc1Oc1c2C(=NCCc2cc(c1O)OC)Cc1ccc(c(c2cc(C3)ccc2OC)c1)O InChI=1S/C35H32N2O6/c1-40-29-7-5-20-13-25(29)24-12-19(4-6-28(24)38)15-27-33-22(9-11-37-27)17-32(42-3)34(39)35(33)43-31-18-23-21(16-30(31)41-2)8-10-36-26(23)14-20/h4-7,12-13,16-18,38-39H,8-11,14-15H2,1-3H3 576.23 10579074 BXGC0049053 Pseudolaric Acid B C23H28O8 VDGOFNMYZYBUDT-YDRCMHEVSA-N COC(=O)C1=CC[C@@]23[C@@](CC1)(OC(=O)C)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22+,23-/m0/s1 432.18 6475943 CHEMBL218534 BXGC0049054 n.a C36H62O9 RAQNTCRNSXYLAH-UQORERNTSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@]4([C@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+,30+,31+,33-,34+,35+,3 638.44 BXGC0049055 n.a C26H34O8 VBAHSVOUMVKKFK-HTXNQAPBSA-N CCC(/C(=C\1/C(=C(Cc2c(O)c(C)c(c(c2O)C(=O)C(CC)C)O)C(=O)C(C1=O)(C)C)O)/O)C InChI=1S/C26H34O8/c1-8-11(3)18(27)16-21(30)13(5)20(29)14(22(16)31)10-15-23(32)17(19(28)12(4)9-2)25(34)26(6,7)24(15)33/h11-12,28-32H,8-10H2,1-7H3/b19-17+ (6E)-5-hydroxy-6-(1-hydroxy-2-methylbutylidene)-2,2-dimethyl-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)phenyl]methyl]cyclohex-4-ene-1,3-dione 474.23 BXGC0049056 Kansuiphorin C C29H34O6 IDDLQFSLFADOOA-HQOPOMOQSA-N CC(=O)O[C@H]1C(=CC23[C@]1(O)[C@H](OC(=O)c1ccccc1)C(=CC(C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)C)C InChI=1S/C29H34O6/c1-15-12-20-22-21(27(22,5)6)13-17(3)28(23(20)31)14-16(2)25(34-18(4)30)29(28,33)24(15)35-26(32)19-10-8-7-9-11-19/h7-12,14,17,20-22,24-25,33H,13H2,1-6H3/t17-,20?,21-,22+,24-,25+,28?,29+/m1/s1 478.24 102004601 BXGC0049057 Furcatoside B C32H42O14 USYGRXORRSAVFG-SJJBXHEASA-N O=C(/C=C\c1ccc(cc1)O)OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(O)COC(=O)C)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H42O14/c1-17(2)12-25(36)46-30-26-22(10-11-32(26,40)16-44-18(3)33)20(13-42-30)14-43-31-29(39)28(38)27(37)23(45-31)15-41-24(35)9-6-19-4-7-21(34)8-5-19/h4-9,13,17,22-23,26-31,34,37-40H,10-12,14-16H2,1-3H3/b9-6-/t22-,23-,26-,27-,28+,29-,30+,31-,32 [(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate 650.26 101316456 BXGC0049058 isobornyl propionate C13H22O2 FAFMZORPAAGQFV-BREBYQMCSA-N CCC(=O)O[C@@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m1/s1 [(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] propanoate 210.16 23617864 CHEMBL3187995 BXGC0049059 Genistein 8-C-glucoside C21H20O10 HIWJJOYYZFELEZ-JLTAQAHISA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13?,17-,18+,19?,21+/m1/s1 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 432.11 44257270 BXGC0049060 3,5-Dihydroxyergosta-7,22-dien-6-one C28H44O3 KAIVGEVOBNIWLR-QIBDZGQISA-N O[C@H]1CC[C@]2([C@@](C1)(O)C(=O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-24,29,31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,26+,27+,28-/m0/s1 (3S,5R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 428.33 15340727 BXGC0049061 Pentazocine C19H27NO VOKSWYLNZZRQPF-GDIGMMSISA-N CC(=CCN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1 285.21 441278 DB00652 50001028 CHEMBL560 BXGC0049062 n.a C20H21NO5 VOEGOSYITOGULG-ZJOUEHCJSA-N CO[C@H]1c2cc(OC)ccc2c2c3[C@@H]1N(=O)(C)CCc3cc1c2OCO1 InChI=1S/C20H21NO5/c1-21(22)7-6-11-8-15-20(26-10-25-15)17-13-5-4-12(23-2)9-14(13)19(24-3)18(21)16(11)17/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-,21-/m0/s1 355.14 BXGC0049063 Pycnarrhine C11H13NO2 KOMKGIRKSWCPSF-UHFFFAOYSA-O COc1cc2CC[N+](=Cc2cc1O)C InChI=1S/C11H13NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-7H,3-4H2,1-2H3/p+1 6-methoxy-2-methyl-3,4-dihydroisoquinolin-2-ium-7-ol 192.1 20056242 50328679 CHEMBL1618006 BXGC0049064 Yuanhuaoate B C34H36O11 VVQJQELTMRCJIO-UTJZZAJOSA-N OC[C@@]1(O)[C@@H](O)[C@H]2[C@H]3OC4(O[C@]2([C@H]2[C@@]([C@@H]1O)(O)C(=O)C(=C2)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 InChI=1S/C34H36O11/c1-17(2)32-26(42-28(38)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,41)29(39)30(40,16-35)25(37)23(33)27(32)43-34(44-32,45-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,37,39-41H,1,16H2,2-4H3/t19-,22-,23+,25+,26-,27-,29-,30-,31-,3 620.23 73348816 CHEMBL2376823 BXGC0049065 n.a C49H62O27 YWOADMLJMDWHTM-SDSRGVLNSA-N O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C49H62O27/c1-12-29-30(13-14-50)32(16-64-46(29)75-48-42(70-27(9)57)40(68-25(7)55)38(66-23(5)53)35(73-48)18-62-21(3)51)45(60)72-34-15-31-33(44(59)61-11)17-65-47(37(31)20(34)2)76-49-43(71-28(10)58)41(69-26(8)56)39(67-24(6)54)36(74-49)19-63-22(4)52/h 1082.35 BXGC0049066 cadalen-15-oic acid C15H16O2 YWCDNPYVVGGCFN-UHFFFAOYSA-N CC(c1ccc(c2c1cc(cc2)C(=O)O)C)C InChI=1S/C15H16O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h4-9H,1-3H3,(H,16,17) 5-methyl-8-propan-2-ylnaphthalene-2-carboxylic acid 228.12 5325818 CHEMBL445294 BXGC0049067 Abrisaponin I C48H74O20 JSLMCQLSDGMMRX-YOXFGXDMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2=O)C(=O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H74O20/c1-20-28(52)30(54)34(58)39(63-20)67-36-31(55)29(53)23(18-49)64-40(36)68-37-33(57)32(56)35(38(59)60)66-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-25,27-3 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R 970.48 101586258 BXGC0049068 9-Octadecyne C18H34 NKRBWIXXEQOWRY-UHFFFAOYSA-N CCCCCCCCC#CCCCCCCCC InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-16H2,1-2H3 octadec-9-yne 250.27 141998 BXGC0049069 n.a C45H38O16 VYURQCQMACPHRC-ZSGPLECGSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t 834.22 BXGC0049070 Eriostemin C19H18O8 DPSDGYYKOBXAJS-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(O)c(OC)c(c(c2c(=O)c1O)OC)OC InChI=1S/C19H18O8/c1-23-10-7-5-9(6-8-10)15-13(21)12(20)11-16(27-15)14(22)18(25-3)19(26-4)17(11)24-2/h5-8,21-22H,1-4H3 3,8-dihydroxy-5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one 374.1 633062 BXGC0049071 n.a C19H26O8 TVZHDVCTOCZDNE-WLLVXSAASA-N CC(=O)OC[C@@]12C[C@@H](O)C(=C[C@H]1O[C@@H]1[C@@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)CO3)C InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13-,14+,15+,16+,17+,18+,19-/m1/s1 382.16 BXGC0049072 flavaspidic acid C24H30O8 NHVQLOCTXSMKIX-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)O InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-31H,6-10H2,1-5H3 2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one 446.19 8237 CHEMBL291819 BXGC0049073 Chrysene C18H12 WDECIBYCCFPHNR-UHFFFAOYSA-N c1ccc2c(c1)c1ccc3c(c1cc2)cccc3 InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H chrysene 228.09 9171 50128870 CHEMBL85685 BXGC0049074 n.a C21H21NO6 YUSWPZFYJWNEHE-AWEZNQCLSA-N COC(=O)N1CCc2c3[C@@H]1Cc1cc(OC)c(cc1c3c1c(c2)OCO1)OC InChI=1S/C21H21NO6/c1-24-15-8-12-6-14-18-11(4-5-22(14)21(23)26-3)7-17-20(28-10-27-17)19(18)13(12)9-16(15)25-2/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1 383.14 BXGC0049075 Carbamic acid, C14H19NO5 ANLFXSZRALURDN-UHFFFAOYSA-N COCC(=O)CN=C(Oc1ccccc1OC(C)C)O InChI=1S/C14H19NO5/c1-10(2)19-12-6-4-5-7-13(12)20-14(17)15-8-11(16)9-18-3/h4-7,10H,8-9H2,1-3H3,(H,15,17) (2-propan-2-yloxyphenyl) N-(3-methoxy-2-oxopropyl)carbamate 281.13 28848 BXGC0049076 n.a C22H28O6 XEDYWOVSWKYCOS-QVEMZERUSA-N COc1cc(cc(c1OC)OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3/t12-,13+,20-,21+/m1/s1 388.19 BXGC0049077 n.a C34H56O10 GHOACOKPHWTSLQ-CAYKSLNOSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@H](O)C[C@@H](C4)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H56O10/c1-17(16-42-31-30(40)29(39)28(38)25(15-35)43-31)8-11-34(41-5)18(2)27-24(44-34)14-23-21-7-6-19-12-20(36)13-26(37)33(19,4)22(21)9-10-32(23,27)3/h6,17-18,20-31,35-40H,7-16H2,1-5H3/t17-,18-,20+,21+,22-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32 624.39 BXGC0049078 17-Epi-17-Hydroxyazadiradione C28H34O6 QXKHBVSTPRHRQV-CMBOGFGBSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@]([C@@]1(CC3)C)(O)c1ccoc1)(C)C=CC(=O)C2(C)C InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28-/m1/s1 [(5R,7R,8R,9R,10R,13R,17R)-17-(furan-3-yl)-17-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-5,6,7,9,11,12-hexahydrocyclopenta[a]phenanthren-7-yl] acetate 466.24 52951894 CHEMBL1774393 BXGC0049079 cycloshermilamine D C21H16N4OS GPZYPHQBECMNGO-UHFFFAOYSA-N OC1=Nc2c(SC1)c1cc(n3c1c1c2nccc1c1c3cccc1)N(C)C InChI=1S/C21H16N4OS/c1-24(2)16-9-13-20-17-12(11-5-3-4-6-14(11)25(16)20)7-8-22-18(17)19-21(13)27-10-15(26)23-19/h3-9H,10H2,1-2H3,(H,23,26) 372.1 11793651 BXGC0049080 (R)-Ethyl 2-hydroxypropanoate C5H10O3 LZCLXQDLBQLTDK-SCSAIBSYSA-N CCOC(=O)[C@H](O)C InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m1/s1 ethyl (2R)-2-hydroxypropanoate 118.06 637513 9YL BXGC0049081 phyllostictine A C17H27NO5 SJSPSHPVPXPTPG-WCYNIRFRSA-N CCN1C(=O)/C/2=C/3\CO[C@@]([C@H]3O)(OC)[C@H](CCCCC[C@@]12C)O InChI=1S/C17H27NO5/c1-4-18-15(21)13-11-10-23-17(22-3,14(11)20)12(19)8-6-5-7-9-16(13,18)2/h12,14,19-20H,4-10H2,1-3H3/b13-11-/t12-,14-,16+,17-/m0/s1 325.19 24813209 CHEMBL2287014 BXGC0049082 n.a C17H24O10 UYXZFQQYRZUIEJ-VQTGRZPPSA-N OC[C@H]1O[C@H]2[C@@H](O[C@@H]1c1cc(OC)c(c(c1)OC)O)O[C@@H]([C@H]([C@@H]2O)O)CO InChI=1S/C17H24O10/c1-23-8-3-7(4-9(24-2)12(8)20)15-11(6-19)25-16-14(22)13(21)10(5-18)26-17(16)27-15/h3-4,10-11,13-22H,5-6H2,1-2H3/t10-,11-,13-,14+,15-,16-,17-/m1/s1 388.14 BXGC0049083 2-Methyl-2-penten-1-ol C6H12O KIKXGIRAIYTCRB-GQCTYLIASA-N CC/C=C(/CO)\C InChI=1S/C6H12O/c1-3-4-6(2)5-7/h4,7H,3,5H2,1-2H3/b6-4+ (E)-2-methylpent-2-en-1-ol 100.09 5362851 BXGC0049084 5,10-dihydroxy-2,2-dimethylpyrano(3,2-b)xanthen-6(2H)-one C18H14O5 NHNIESSJWQBRJW-UHFFFAOYSA-N Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)ccc1)(C)C InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3 5,10-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one 310.08 5281629 CHEMBL457949 BXGC0049085 n.a C22H28O6 LEGUIGFYWUCHAY-VXQXEOLMSA-N CC(=O)OC[C@H](c1cc2[C@H]3OC(=O)[C@@]4(c2c(c1O)O)[C@@H](C3)C(C)(C)CCC4)C InChI=1S/C22H28O6/c1-11(10-27-12(2)23)13-8-14-15-9-16-21(3,4)6-5-7-22(16,20(26)28-15)17(14)19(25)18(13)24/h8,11,15-16,24-25H,5-7,9-10H2,1-4H3/t11-,15+,16+,22-/m1/s1 388.19 BXGC0049086 Hernovine C18H19NO4 YHVSWHLQYUURMP-NSHDSACASA-N COc1c(O)cc2c3c1c1c(C[C@@H]3NCC2)ccc(c1OC)O InChI=1S/C18H19NO4/c1-22-17-12(20)4-3-9-7-11-14-10(5-6-19-11)8-13(21)18(23-2)16(14)15(9)17/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m0/s1 (6aS)-1,11-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10-diol 313.13 10425723 CHEMBL512052 BXGC0049087 polymannose C6H12O6 GZCGUPFRVQAUEE-KVTDHHQDSA-N OC[C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1 (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 180.06 161658 DNO BXGC0049088 muricin B C35H64O7 HHCQNIINSIODRY-CKXLVDBXSA-N CCCCCC(C(CCCCCC[C@@H]([C@@H]1CC[C@@H](O1)CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C35H64O7/c1-3-4-13-20-31(37)32(38)21-16-11-12-17-22-33(39)34-24-23-30(42-34)19-15-10-8-6-5-7-9-14-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29-,30-,31?,32?,33-,34-/m0/s1 (2S)-4-[(2S)-2-hydroxy-12-[(2S,5S)-5-[(1S)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one 596.47 44560012 CHEMBL454673 BXGC0049089 Esculentoside H C48H76O21 UQCUBQIHIKJPHI-NXYHSRRLSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC2C(O)CC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-6 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5, 988.49 11968459 BXGC0049090 n.a C32H54O5 NXQZDWWJEWCQPT-TVXBYUSTSA-N OCC[C@@H](C(O)(C)C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)O InChI=1S/C32H54O5/c1-28(2)25-11-10-24-23(30(25,5)16-14-26(28)34)13-18-31(6)22(12-17-32(24,31)7)21(27(35)36)9-8-20(15-19-33)29(3,4)37/h20-22,25-26,33-34,37H,8-19H2,1-7H3,(H,35,36)/t20-,21-,22-,25-,26+,30+,31-,32+/m0/s1 518.4 BXGC0049091 Loniceroside H C55H88O23 FIKNNHYPIMPJBP-GQYWHWDKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)OC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H InChI=1S/C55H88O23/c1-24-34(59)38(63)42(67)46(72-24)77-44-40(65)36(61)30(22-71-45-41(66)37(62)29(21-70-45)73-25(2)58)75-48(44)78-49(69)55-17-15-50(3,4)19-27(55)26-9-10-32-51(5)13-12-33(76-47-43(68)39(64)35(60)28(20-56)74-47)52(6,23-57)31(51)11-14-54(32,8) [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2 1116.57 72945099 BXGC0049092 rescinnamine C35H42N2O9 SZLZWPPUNLXJEA-JXMROGBWSA-N COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+ methyl 6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 634.29 5353923 BXGC0049093 Blespirol C25H18O5 BQMXXGSXHXSQHS-UHFFFAOYSA-N COc1cc2OC(=O)C3(c2c2c1c1ccc(cc1cc2)O)CCc1c3ccc(c1)O InChI=1S/C25H18O5/c1-29-20-12-21-23(18-5-2-13-10-15(26)3-6-17(13)22(18)20)25(24(28)30-21)9-8-14-11-16(27)4-7-19(14)25/h2-7,10-12,26-27H,8-9H2,1H3 6,7'-dihydroxy-10'-methoxyspiro[1,2-dihydroindene-3,3'-naphtho[2,1-e][1]benzofuran]-2'-one 398.12 102440970 BXGC0049094 cannabinolic acid C22H26O4 KXKOBIRSQLNUPS-UHFFFAOYSA-N CCCCCc1cc2OC(C)(C)c3c(c2c(c1C(=O)O)O)cc(cc3)C InChI=1S/C22H26O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h9-12,23H,5-8H2,1-4H3,(H,24,25) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid 354.18 3081990 CHEMBL464869 BXGC0049095 Loureirin D C16H16O5 AQMBVNGTZRFEPF-UHFFFAOYSA-N COc1cc(O)cc(c1CCC(=O)c1ccc(cc1)O)O InChI=1S/C16H16O5/c1-21-16-9-12(18)8-15(20)13(16)6-7-14(19)10-2-4-11(17)5-3-10/h2-5,8-9,17-18,20H,6-7H2,1H3 3-(2,4-dihydroxy-6-methoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one 288.1 13939318 CHEMBL400281 BXGC0049096 Lauroscholtzine C20H23NO4 ZFLRVRLYWHNAEC-UHFFFAOYSA-N COc1c(OC)cc2c3c1c1cc(OC)c(cc1CC3N(CC2)C)O InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3 1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol 341.16 631015 CHEMBL4060658 BXGC0049097 n.a C39H32O16 GKTBPPXTZRCNPU-BVWMJYNASA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)OC(=O)/C=C/c1cccc(c1)O)O)/C=C\c1cccc(c1)O InChI=1S/C39H32O16/c40-22-5-1-3-19(13-22)7-11-30(46)51-18-29-33(48)37(54-31(47)12-8-20-4-2-6-23(41)14-20)35(50)39(53-29)55-38-34(49)32-27(45)16-24(42)17-28(32)52-36(38)21-9-10-25(43)26(44)15-21/h1-17,29,33,35,37,39-45,48,50H,18H2/b11-7-,12-8+/t29-,33+,35- 756.17 BXGC0049098 n.a C29H36O5 DRFVXJFSFNEPCF-PSGKSZDDSA-N O=C(O[C@@H]1[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@@H]1O)(O)C(C)(C)CCC2)C)/C=C/c1ccccc1 InChI=1S/C29H36O5/c1-18-20-13-16-33-22(20)17-21-24(18)25(34-23(30)12-11-19-9-6-5-7-10-19)26(31)29(32)27(2,3)14-8-15-28(21,29)4/h5-7,9-13,16,18,21,24-26,31-32H,8,14-15,17H2,1-4H3/b12-11+/t18-,21-,24-,25+,26+,28+,29+/m0/s1 464.26 BXGC0049099 10-Deacetyl-10-oxobaccatin V C29H34O10 UEDMLPVUDFCAQM-VZKOFOQESA-N CC(=O)O[C@@]12CO[C@@H]1CC([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)C(=O)C1=O)C)C)O InChI=1S/C29H34O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,22,24,31-32,36H,11-13H2,1-5H3/t17-,18?,19+,22-,24-,27+,28-,29+/m0/s1 542.22 10886055 BXGC0049100 divaricatic acid C21H24O7 FSRDIJIAQPSMMR-UHFFFAOYSA-N CCCc1cc(OC)cc(c1C(=O)Oc1cc(O)c(c(c1)CCC)C(=O)O)O InChI=1S/C21H24O7/c1-4-6-12-9-15(11-16(22)18(12)20(24)25)28-21(26)19-13(7-5-2)8-14(27-3)10-17(19)23/h8-11,22-23H,4-7H2,1-3H3,(H,24,25) 2-hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoic acid 388.15 371610 CHEMBL1965404 BXGC0049101 25-Hydroxyprotopanaxadiol C30H54O4 VKYVIIIEJKSVBR-XHJPDDKBSA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@@](CCCC(O)(C)C)(O)C)C)C)(C)C)O InChI=1S/C30H54O4/c1-25(2,33)13-9-14-30(8,34)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 478.4 158501 CHEMBL1669124 BXGC0049102 lycojaponicumin B C16H23NO4 JWIUDIBDMNEYEZ-XJPYDSHKSA-N C[C@@H]1CC(=O)[C@]23[C@@H](C1)[C@@H](O)[C@H]([C@]13[C@H]3CCN([C@H]1CC2)O3)O InChI=1S/C16H23NO4/c1-8-6-9-13(19)14(20)16-10(17-5-3-12(16)21-17)2-4-15(9,16)11(18)7-8/h8-10,12-14,19-20H,2-7H2,1H3/t8-,9-,10-,12+,13+,14+,15+,16+/m0/s1 293.16 102292237 BXGC0049103 coniferyl p-hydroxybenzoate C17H16O5 TWLNYYJLBFJFPS-NSCUHMNNSA-N COc1cc(/C=C/COC(=O)c2ccc(cc2)O)ccc1O InChI=1S/C17H16O5/c1-21-16-11-12(4-9-15(16)19)3-2-10-22-17(20)13-5-7-14(18)8-6-13/h2-9,11,18-19H,10H2,1H3/b3-2+ [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] 4-hydroxybenzoate 300.1 14352617 BXGC0049104 1,2-dithiolane C3H6S2 MUZIZEZCKKMZRT-UHFFFAOYSA-N C1CSSC1 InChI=1S/C3H6S2/c1-2-4-5-3-1/h1-3H2 dithiolane 105.99 79045 BXGC0049105 periplocin C36H56O13 KWBPKUMWVXUSCA-AXQDKOMKSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25- 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 696.37 14463159 BXGC0049106 n.a C21H26O6 KBIHHHDCLJQNHG-QRSJPUFVSA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20+,21-/m0/s1 374.17 BXGC0049107 3-Methyl betuletol C18H18O7 QQLSQGGLMCHYTK-UHFFFAOYSA-N COc1ccc(cc1)c1oc2CC(=C(C(c2c(=O)c1OC)O)OC)O InChI=1S/C18H18O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-7,14,19-20H,8H2,1-3H3 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-5,8-dihydrochromen-4-one 346.11 5319515 BXGC0049108 2,3-Dihydroamentoflavone C30H20O10 JVBCTBWKMWXQQO-VWLOTQADSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,12,25,31-36H,11H2/t25-/m0/s1 8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 540.11 44420106 50323210 CHEMBL220741 BXGC0049109 (1s,2r)-(-)-2-isopropenyl-1-vinyl-p-menth-3-ene C15H24 MXDMETWAEGIFOE-HUUCEWRRSA-N C=C[C@]1(C)CCC(=C[C@@H]1C(=C)C)C(C)C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15-/m1/s1 (3R,4S)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene 204.19 12309451 BXGC0049110 n.a C24H28O8 GRTNCNHXAJFUAQ-SFHVURJKSA-N COc1c(O)cc2c(c1C[C@@H](C(O)(C)C)O)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O InChI=1S/C24H28O8/c1-11(2)6-7-12-14(25)9-17-20(21(12)28)22(29)19-13(8-18(27)24(3,4)30)23(31-5)15(26)10-16(19)32-17/h6,9-10,18,25-28,30H,7-8H2,1-5H3/t18-/m0/s1 444.18 BXGC0049111 Coriolic acid C18H32O3 HNICUWMFWZBIFP-FSQPMHOZSA-N CCCCC[C@H](/C=C/C=C/CCCCCCCC(=O)O)O InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+/t17-/m1/s1 (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoic acid 296.24 21159006 BXGC0049112 3',4',5'-Trimethoxycinnamylisovalerate C17H24O5 HOLVWTVNYCUUCX-VOTSOKGWSA-N COc1cc(/C=C/COC(=O)CC(C)C)cc(c1OC)OC InChI=1S/C17H24O5/c1-12(2)9-16(18)22-8-6-7-13-10-14(19-3)17(21-5)15(11-13)20-4/h6-7,10-12H,8-9H2,1-5H3/b7-6+ [(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl] 3-methylbutanoate 308.16 6442915 BXGC0049113 Didrovaltrate C22H32O8 PHHROXLDZHUIGO-PNBTUHDLSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1 [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate 424.21 65689 CHEMBL550227 BXGC0049114 Bulbine-knipholone C24H18O8 YSWIJPRDSZZOMY-UHFFFAOYSA-N COc1cc(O)c(c(c1c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O)O)C(=O)C InChI=1S/C24H18O8/c1-9-7-13(27)19-21(22(29)11-5-4-6-12(26)18(11)24(19)31)16(9)20-15(32-3)8-14(28)17(10(2)25)23(20)30/h4-8,26-28,30H,1-3H3 1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione 434.1 11729754 CHEMBL456868 BXGC0049115 indene C9H8 YBYIRNPNPLQARY-UHFFFAOYSA-N c1ccc2c(c1)C=CC2 InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 1H-indene 116.06 7219 DEN CHEMBL192812 BXGC0049116 isomorellin C33H36O7 COQAPWLZSHQTKA-VCHYOVAHSA-N O=C/C(=C/CC12OC(C3C42Oc2c(C(=O)C4=CC(C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10+ 544.25 5364585 BXGC0049117 Homoaromoline C37H40N2O6 YJRWQNIRFXVBRB-XIJSCUBXSA-N COc1cc2CCN(C3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28?,29-/m0/s1 608.29 10054445 BXGC0049118 darutigenol C20H34O3 NCAZLDCEJHFJDT-KHKZNYETSA-N OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O InChI=1S/C20H34O3/c1-18(2)15-6-5-13-11-19(3,17(23)12-21)9-7-14(13)20(15,4)10-8-16(18)22/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16-,17+,19+,20+/m1/s1 (1R)-1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol 322.25 3037565 CHEMBL1076911 BXGC0049119 Dihydrovindolinine C21H26N2O2 JJBVIQURELZCPM-UHFFFAOYSA-N COC(=O)C1CC23CCCN4C3C3(C1Nc1c3cccc1)C(C2C)C4 InChI=1S/C21H26N2O2/c1-12-15-11-23-9-5-8-20(12)10-13(18(24)25-2)17-21(15,19(20)23)14-6-3-4-7-16(14)22-17/h3-4,6-7,12-13,15,17,19,22H,5,8-11H2,1-2H3 338.2 5316748 BXGC0049120 n.a C15H22O BSUGIIZTULADOL-SLEUVZQESA-N CC(=C)[C@H]1CC(=O)C2=CCC[C@@H]([C@]2(C1)C)C InChI=1S/C15H22O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h7,11-12H,1,5-6,8-9H2,2-4H3/t11-,12-,15+/m0/s1 218.17 BXGC0049121 humulene C15H24 FAMPSKZZVDUYOS-HRGUGZIWSA-N C/C/1=C\CC(C)(C)/C=C/C/C(=C/CC1)/C InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+ (1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene 204.19 5281520 CHEMBL251280 BXGC0049122 Arteannuin B C15H20O3 QWQSMEDUZQDVLA-KPHNHPKPSA-N O=C1O[C@@]23[C@H](C1=C)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1 248.14 6543478 CHEMBL515516 BXGC0049123 3-Methoxy-5-(beta-D-glucopyranosyloxymethyl)-7H-dibenzo[a,c]cycloheptene-2,9-diol C23H26O9 GVZQVMBNNFDNLK-XNBWIAOKSA-N OC[C@H]1O[C@@H](OCC2=CCc3c(c4c2cc(OC)c(c4)O)ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O9/c1-30-18-8-15-12(10-31-23-22(29)21(28)20(27)19(9-24)32-23)3-2-11-6-13(25)4-5-14(11)16(15)7-17(18)26/h3-8,19-29H,2,9-10H2,1H3/t19-,20-,21+,22-,23-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2,9-dihydroxy-3-methoxy-7H-dibenzo[1,3-c:3',4'-g][7]annulen-5-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 446.16 102345052 BXGC0049124 Lindenenone C15H16O2 JWUZQAFWZLAXJS-FCHSOHFDSA-N CC1=C2C(=O)c3c(C[C@]2([C@H]2[C@@H]1C2)C)occ3C InChI=1S/C15H16O2/c1-7-6-17-11-5-15(3)10-4-9(10)8(2)13(15)14(16)12(7)11/h6,9-10H,4-5H2,1-3H3/t9-,10-,15+/m1/s1 228.12 46173904 BXGC0049125 2-[[(2R)-2-hydroxy-3-[(E)-octadec-11-enoxy]propoxy]-oxido-phosphoryl]oxyethyl-trimethyl-azanium C26H54NO6P HEEMBWYZIJABCR-QJASNXPTSA-N CCCCCC/C=C/CCCCCCCCCCOC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h10-11,26,28H,5-9,12-25H2,1-4H3/b11-10+/t26-/m1/s1 [(2R)-2-hydroxy-3-[(E)-octadec-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate 507.37 10097751 BXGC0049126 benzoylacetyl-CoA C30H42N7O18P3S NHDPIYICCBKNNJ-FUEUKBNZSA-N O=C(CC(=O)c1ccccc1)SCCN=C(CCN=C([C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)O)O InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,3 S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxo-3-phenylpropanethioate 913.15 9543204 BXGC0049127 Rel-Hydnocarpin C25H20O9 NMICSFNNFDNGEL-ILBGXUMGSA-N OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3/t23-,25-/m1/s1 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one 464.11 11213425 CHEMBL91638 BXGC0049128 Pseudolaric acid D C20H30O3 WUENWZUJMIZJPA-UBTCDGAASA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C1)C(=O)O)C InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15-,16+,18-,19-,20+/m1/s1 318.22 91895324 BXGC0049129 n.a C24H16O7 YRNZFOHATQVXMR-QGZVFWFLSA-N C=C[C@@H]1C=CC2(O1)OC1=C(c3ccc(cc3)O)C(=O)C(=O)C(=C1O2)c1ccc(cc1)O InChI=1S/C24H16O7/c1-2-17-11-12-24(29-17)30-22-18(13-3-7-15(25)8-4-13)20(27)21(28)19(23(22)31-24)14-5-9-16(26)10-6-14/h2-12,17,25-26H,1H2/t17-/m1/s1 416.09 BXGC0049130 n.a C38H58O15S UEWOHALPXQIQFD-RFJPXPNDSA-M O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)OS(=O)(=O)[O-])[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C InChI=1S/C38H58O15S/c1-17-8-11-38(48-15-17)18(2)28-25(52-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-33(30(41)26(16-47-35)53-54(44,45)46)51-34-32(43)31(42)29(40)19(3)49-34/h6,18-19,21-35,39-43H,1,7-16H2,2-5H3,(H,44,45,46)/p-1/t18 785.34 BXGC0049131 n.a C20H28O8 NSIQFTFECCWKID-LEDHEPLTSA-N C/C=C(\C(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)(O)[C@@](C[C@@H]3O2)(C)O)/C InChI=1S/C20H28O8/c1-6-9(2)15(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)14-13(11)10(3)16(22)27-14/h6,10-14,23-25H,7-8H2,1-5H3/b9-6-/t10-,11-,12-,13+,14-,17-,18+,19+,20+/m0/s1 396.18 BXGC0049132 Aerugidiol C15H22O3 IXQJBPRUTQTCMW-ILXRZTDVSA-N CC(=C1C[C@@H]2[C@@](C)(O)CC[C@@]2(C(=CC1=O)C)O)C InChI=1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1 (3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one 250.16 11776892 50429857 CHEMBL2332431 BXGC0049133 3-Desmethylcolchicin C21H23NO6 JRRUSQGIRBEMRN-HNNXBMFYSA-N COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)O)OC)N=C(O)C InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 385.15 299664 50014866 CHEMBL1081 BXGC0049134 geranylacetone C13H22O HNZUNIKWNYHEJJ-FMIVXFBMSA-N C/C(=C\CCC(=O)C)/CCC=C(C)C InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+ (5E)-6,10-dimethylundeca-5,9-dien-2-one 194.17 1549778 BXGC0049135 Seychellene C15H24 QQWUXXGYAQMTAT-COWZWYNKSA-N C[C@@H]1CC[C@]2([C@]3([C@@H]1C[C@@H](C2=C)CC3)C)C InChI=1S/C15H24/c1-10-5-7-14(3)11(2)12-6-8-15(14,4)13(10)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13-,14-,15-/m1/s1 204.19 10889020 BXGC0049136 Suffruticoside A C27H32O16 QNVPMKAFCVXMFH-NDDHQHNUSA-N COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C InChI=1S/C27H32O16/c1-11(28)14-4-3-13(38-2)7-17(14)42-25-22(34)21(33)20(32)18(43-25)8-39-26-23(35)27(37,10-41-26)9-40-24(36)12-5-15(29)19(31)16(30)6-12/h3-7,18,20-23,25-26,29-35,37H,8-10H2,1-2H3/t18-,20-,21+,22-,23+,25-,26-,27-/m1/s1 [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate 612.17 9986231 BXGC0049137 3-Benzoyl-7-Methoxychromen-2-One C17H12O4 HYORIVUCOQKMOC-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)c(c2)C(=O)c1ccccc1 InChI=1S/C17H12O4/c1-20-13-8-7-12-9-14(17(19)21-15(12)10-13)16(18)11-5-3-2-4-6-11/h2-10H,1H3 3-benzoyl-7-methoxychromen-2-one 280.07 342533 CHEMBL1533108 BXGC0049138 Oxotuberostemonine II C22H31NO5 AQNPGXKKPJKNFG-KJJHETIFSA-N CC[C@H]1[C@@H](O)C2[C@H](C)C(=O)OC32C2=C1CCCCN2[C@@H](C3)[C@H]1OC(=O)[C@H](C1)C InChI=1S/C22H31NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-22(19(14)23)17(18(13)24)12(3)21(26)28-22/h11-13,15-18,24H,4-10H2,1-3H3/t11-,12-,13+,15-,16-,17?,18+,22?/m0/s1 389.22 5320344 BXGC0049139 Nobotanin D C34H26O22 WKPZPHSGAOCQCK-BVDVGXJCSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)52-7-18-25(45)28-29(34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9)55-33(51)11-6-17(40)24(44)27(47)20(11)19-10(32(50)54-28)5-16(39)23(43)26(19)46/h1-6,18,25,28-29,34-47H,7H2/t18-,25-,28+,29-,34+/m1/s1 786.09 14429414 BXGC0049140 Ussuriedine C27H37NO3 GJGOGOYXQXVPNO-UHFFFAOYSA-N OC1CCC2(C(C1)C(O)CC1C2Cc2c1ccc1c2C2(O)CC3CN2C(C1C)CC3)C InChI=1S/C27H37NO3/c1-14-17-4-5-18-19-11-24(30)22-9-16(29)7-8-26(22,2)21(19)10-20(18)25(17)27(31)12-15-3-6-23(14)28(27)13-15/h4-5,14-16,19,21-24,29-31H,3,6-13H2,1-2H3 423.28 494803 BXGC0049141 trans-1,2-Dimethylcyclopentane C7H14 RIRARCHMRDHZAR-BQBZGAKWSA-N C[C@H]1CCC[C@@H]1C InChI=1S/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1 (1S,2S)-1,2-dimethylcyclopentane 98.11 641612 BXGC0049142 n.a C41H66O12 GXWUEMSASMVWKO-NYBHVQQTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25-,26+,27-, 750.46 BXGC0049143 Celafolin C-1 C28H36O9 ZFYHVMQCJIKTLP-LLWUNBJKSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C InChI=1S/C28H36O9/c1-15-13-14-20(33-16(2)29)27(7)24(36-25(32)19-11-9-8-10-12-19)22(34-17(3)30)21-23(35-18(4)31)28(15,27)37-26(21,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20+,21-,22-,23-,24+,27+,28-/m1/s1 516.24 44593422 CHEMBL511093 BXGC0049144 Oxyphyllenodiol B C14H22O3 SZSSWPDHIZIMCT-BIGNPOOSSA-N CC([C@H]1CCC(=O)C2=C1[C@H](O)[C@](CC2)(C)O)C InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13+,14-/m1/s1 (4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one 238.16 5279294 CHEMBL71393 BXGC0049145 taxamairin A C21H22O4 LKWPNJGNAHHUDE-UHFFFAOYSA-N COc1c(cc2c(c1O)cc1C=CC(=O)C(c1cc2=O)(C)C)C(C)C InChI=1S/C21H22O4/c1-11(2)13-9-14-15(19(24)20(13)25-5)8-12-6-7-18(23)21(3,4)16(12)10-17(14)22/h6-11,24H,1-5H3 1-hydroxy-2-methoxy-7,7-dimethyl-3-propan-2-yldibenzo[2,4-d:4',5'-e][7]annulene-5,8-dione 338.15 130631 BXGC0049146 Phenylisothiocyanate C7H5NS QKFJKGMPGYROCL-UHFFFAOYSA-N S=C=Nc1ccccc1 InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H isothiocyanatobenzene 135.01 7673 50073665 CHEMBL309036 BXGC0049147 2-Methoxyruteacaprine C19H15N3O2 JDYVBLKLNUFKBD-UHFFFAOYSA-N COc1ccc2c(c1)nc1n(c2=O)CCc2c1[nH]c1c2cccc1 InChI=1S/C19H15N3O2/c1-24-11-6-7-14-16(10-11)21-18-17-13(8-9-22(18)19(14)23)12-4-2-3-5-15(12)20-17/h2-7,10,20H,8-9H2,1H3 317.12 135427256 50131043 CHEMBL312248 BXGC0049148 squasapogenol C30H48O2 ZQENWRDSPSBPLG-FDFUJUHWSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3CC(C)(C)C[C@H]([C@@]3(CC[C@@]12C)C)O)C)C InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9-10,21-24,31-32H,11-18H2,1-8H3/t21?,22-,23+,24-,27-,28+,29-,30-/m1/s1 (3S,6aR,6bS,8aR,9R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,9-diol 440.37 192439 BXGC0049149 4-Oxo-1H-Pyridine-3-Carboxylic Acid C6H5NO3 CHCUBGPSZDGABM-UHFFFAOYSA-N OC(=O)c1c[nH]ccc1=O InChI=1S/C6H5NO3/c8-5-1-2-7-3-4(5)6(9)10/h1-3H,(H,7,8)(H,9,10) 4-oxo-1H-pyridine-3-carboxylic acid 139.03 69113 CHEMBL1610346 BXGC0049150 n.a C18H28O2 WHZFYNOZQWGAQX-ZTFGCOKTSA-N O=C1C=C(C)O[C@](C1)(C)CC[C@@]1(C)[C@H](C)CCC=C1C InChI=1S/C18H28O2/c1-13-7-6-8-14(2)18(13,5)10-9-17(4)12-16(19)11-15(3)20-17/h7,11,14H,6,8-10,12H2,1-5H3/t14-,17-,18-/m1/s1 276.21 BXGC0049151 Sotolone, (R)- C6H8O3 UNYNVICDCJHOPO-SCSAIBSYSA-N C[C@H]1OC(=O)C(=C1C)O InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3/t4-/m1/s1 (2R)-4-hydroxy-2,3-dimethyl-2H-furan-5-one 128.05 12799212 BXGC0049152 PRESKIMMIANINE C17H21NO4 OAEZQCLAAGSHHA-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)nc2c1ccc(c2OC)OC InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6,8-9H,7H2,1-5H3,(H,18,19) 4,7,8-trimethoxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one 303.15 12305721 CHEMBL487794 BXGC0049153 n.a C21H26O6 KBIHHHDCLJQNHG-CKUVHLQKSA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12-,20-,21+/m1/s1 374.17 BXGC0049154 glycozolidol C14H13NO2 VSFAXCAPDWNRJI-UHFFFAOYSA-N COc1cc2[nH]c3c(c2cc1C)cc(cc3)O InChI=1S/C14H13NO2/c1-8-5-10-11-6-9(16)3-4-12(11)15-13(10)7-14(8)17-2/h3-7,15-16H,1-2H3 7-methoxy-6-methyl-9H-carbazol-3-ol 227.09 185895 BXGC0049155 sennosides C42H38O20 IPQVTOJGNYVQEO-UHFFFAOYSA-N OCC1OC(Oc2cccc3c2C(=O)c2c(C3C3c4cc(cc(c4C(=O)c4c3cccc4OC3OC(CO)C(C(C3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)C(C(C1O)O)O InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-5 9-[2-carboxy-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid 862.2 5199 DB11365 CHEMBL54481 BXGC0049156 hainanolidol C19H20O4 XGXBIRLBBHSIBS-FCFJDMCNSA-N O=c1cc(C)c2c3c(c1)CC[C@@]14[C@H]3[C@H](C2)[C@@H](OC1=O)[C@@H]([C@H]4C)O InChI=1S/C19H20O4/c1-8-5-11(20)6-10-3-4-19-9(2)16(21)17(23-18(19)22)13-7-12(8)14(10)15(13)19/h5-6,9,13,15-17,21H,3-4,7H2,1-2H3/t9-,13+,15+,16-,17-,19-/m1/s1 312.14 10881512 BXGC0049157 1,8-dimethoxynaphthalene C12H12O2 QRPDMEIIZPOYED-UHFFFAOYSA-N COc1cccc2c1c(OC)ccc2 InChI=1S/C12H12O2/c1-13-10-7-3-5-9-6-4-8-11(14-2)12(9)10/h3-8H,1-2H3 1,8-dimethoxynaphthalene 188.08 3998082 BXGC0049158 D-329C C38H42O18 VDROCAXFBDYXRD-PMVAQOBLSA-N CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)O)C)Oc3cccc4c3c3oc(=O)c5c6c3c(c4O)c(=O)oc6ccc5C)O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@@H]([C@@H]1O)C InChI=1S/C38H42O18/c1-11-9-10-17-20-18(11)34(46)54-30-19-15(26(42)22(21(20)30)35(47)52-17)7-6-8-16(19)53-37-32(27(43)23(39)12(2)50-37)56-38-33(28(44)24(40)13(3)51-38)55-36-29(45)31(48-5)25(41)14(4)49-36/h6-10,12-14,23-25,27-29,31-33,36-45H,1-5H3/t12-,13-, 786.24 101657145 BXGC0049159 Marchantin A C28H24O5 LLMFFOXSSQHNFR-UHFFFAOYSA-N Oc1c(O)cc2cc1Oc1ccc(cc1)CCc1c(Oc3cc(CC2)ccc3)c(O)ccc1 InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2 440.16 442710 CHEMBL2040589 BXGC0049160 4-Hydroxystrychnine C21H22N2O3 NZPSURVTGWFING-BEONAWIISA-N O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1c(O)cccc1C12CCN([C@H]1C4)C3 InChI=1S/C21H22N2O3/c24-14-3-1-2-13-19(14)23-17(25)9-15-18-12-8-16-21(13,20(18)23)5-6-22(16)10-11(12)4-7-26-15/h1-4,12,15-16,18,20,24H,5-10H2/t12-,15-,16-,18-,20-,21?/m0/s1 (4aR,5aS,13aS,15aS,15bR)-12-hydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 350.16 211181 BXGC0049161 Fuziline C24H39NO7 FPECZWKKKKZPPP-NIYPSSDPSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H]([C@@H]1O)OC)O)O InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12+,13-,14+,15?,16-,17+,18-,19+,20+,21-,22-,23-,24+/m0/s1 453.27 102004854 BXGC0049162 3beta-[(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyl)oxy]-23-hydroxyoleana-12-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl ester C64H104O30 NBENDOXTUHHPIE-DTSAIOIHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H] InChI=1S/C64H104O30/c1-25-36(69)41(74)46(79)54(86-25)91-49-31(20-65)88-52(48(81)44(49)77)85-23-32-40(73)43(76)51(92-53-45(78)38(71)29(67)21-83-53)57(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,1 1352.66 102271939 BXGC0049163 Sarcovagine C C29H48N2O3 JGVUURLOQKRQKQ-ZLTQYVKSSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@H]2OC(=O)C)N=C(/C(=C/C)/C)O)C InChI=1S/C29H48N2O3/c1-8-17(2)27(33)31-25-14-16-29(6)23-13-15-28(5)21(18(3)30-7)11-12-22(28)20(23)9-10-24(29)26(25)34-19(4)32/h8,18,20-26,30H,9-16H2,1-7H3,(H,31,33)/b17-8+/t18-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1 [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 472.37 25033601 50272555 CHEMBL504924 BXGC0049164 Quercetagetin-6,7-3',4'-tetramethyl Ether C19H18O8 QVYSZKIZAPTGSX-UHFFFAOYSA-N COc1ccc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1O)O)OC InChI=1S/C19H18O8/c1-23-10-6-5-9(7-11(10)24-2)18-17(22)15(20)14-12(27-18)8-13(25-3)19(26-4)16(14)21/h5-8,21-22H,1-4H3 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-6,7-dimethoxychromen-4-one 374.1 5316832 BXGC0049165 Cyclic AMP C10H12N5O6P IVOMOUWHDPKRLL-HMEJCUHCSA-N OC1[C@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1 (4aR,6R,7aR)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 329.05 6714006 BXGC0049166 Gancaonin Y C21H22O4 MPNLCWDBGXOCFP-UHFFFAOYSA-N COc1ccc(c2c1C=CC(O2)(C)C)C1COc2c(C1)ccc(c2)O InChI=1S/C21H22O4/c1-21(2)9-8-17-18(23-3)7-6-16(20(17)25-21)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3 3-(5-methoxy-2,2-dimethylchromen-8-yl)-3,4-dihydro-2H-chromen-7-ol 338.15 101666685 BXGC0049167 Betulinic Acid 3Beta-Caffeate C39H54O6 MNUNUJQYFJZRHQ-VZLLCJDWSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)/C=C/c1ccc(c(c1)O)O InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 618.39 6439576 CHEMBL1077309 BXGC0049168 3-Methoxy-4,4'-dihydroxychalcone C16H14O4 CHEDQLDLYXAMNI-KRXBUXKQSA-N COc1cc(/C=C/C(=O)c2ccc(cc2)O)ccc1O InChI=1S/C16H14O4/c1-20-16-10-11(3-9-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,17,19H,1H3/b8-2+ (E)-3-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one 270.09 10659647 CHEMBL2263299 BXGC0049169 O-Methylaromoline C37H40N2O7 YVXUDJFUKQSSHZ-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1O)Oc1c2c(CCN(C2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C InChI=1S/C37H40N2O7/c1-38-14-12-23-19-30(43-4)34(40)36-32(23)26(38)16-21-6-9-25(10-7-21)45-29-18-22(8-11-28(29)42-3)17-27-33-24(13-15-39(27)2)20-31(44-5)35(41)37(33)46-36/h6-11,18-20,26-27,40-41H,12-17H2,1-5H3 624.28 6325627 BXGC0049170 Oxycodone C18H21NO4 BRUQQQPBMZOVGD-XFKAJCMBSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)C InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one 315.15 5284603 DB00497 50370595 CHEMBL656 BXGC0049171 n.a C19H20O2 NKOCCEDSXFBRQY-YDFGWWAZSA-N C/C=C/c1ccc(c(c1)c1cc(/C=C/C)ccc1O)OC InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)16(12-14)17-13-15(7-5-2)9-11-19(17)21-3/h4-13,20H,1-3H3/b6-4+,7-5+ 280.15 BXGC0049172 n.a C13H11NO3 WMSUFRYDRCCPOM-UHFFFAOYSA-N COc1c(OC)ccc2c1nc1occc1c2 InChI=1S/C13H11NO3/c1-15-10-4-3-8-7-9-5-6-17-13(9)14-11(8)12(10)16-2/h3-7H,1-2H3 7,8-dimethoxyfuro[2,3-b]quinoline 229.07 71089525 BXGC0049173 n.a C55H73N4O5 QBDWVXAZHXTFSD-DFJNACPPSA-M COC(=O)[C@H]1C(=O)C2=C(C)C3=Cc4[n-]c(c(c4CC)C)C=c4[nH]c(=CC5=NC(=C1C2=N3)[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]5C)c(C)c4C=C InChI=1S/C55H73N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51H,1,14-25,27 869.56 BXGC0049174 n.a C43H49NO18 PPRQMPUDIUVHQX-GJDAIBEWSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3 867.29 BXGC0049175 Parisyunnanoside F C50H78O22 HDXZJQDEMJCJKL-XBWKHOEVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC(=O)/C/3=C(\C(=O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)/C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C50H78O22/c1-20(18-65-45-40(62)38(60)36(58)31(16-51)69-45)6-9-28(53)21(2)33-29(54)15-27-25-8-7-23-14-24(10-12-49(23,4)26(25)11-13-50(27,33)5)68-48-44(72-47-41(63)37(59)34(56)22(3)67-47)42(64)43(32(17-52)70-48)71-46-39(61)35(57)30(55)19-66-46/h7,2 (3S,8R,9S,10R,13S,14S,17Z)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(6R)-6-methyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3, 1030.5 102165193 BXGC0049176 n.a C29H42O3 WOUUSXJIFCWUAA-YSXWPCEOSA-N CC1=CCC(=O)[C@]2([C@@H]1[C@H]1CC=C3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C(=O)O InChI=1S/C29H42O3/c1-18-8-11-22(30)29(24(31)32)17-16-27(5)19(23(18)29)9-10-21-26(4)14-7-13-25(2,3)20(26)12-15-28(21,27)6/h8,10,19-20,23H,7,9,11-17H2,1-6H3,(H,31,32)/t19-,20+,23+,26+,27-,28-,29-/m1/s1 438.31 BXGC0049177 (22r)-22-hydroxycholes-terol C27H46O2 RZPAXNJLEKLXNO-RNCHBCSGSA-N CC(CC[C@H]([C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O)C InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1 (3S,8S,9S,10R,13S,14S,17R)-17-[(2R,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 402.35 13754059 BXGC0049178 n.a C33H26O10 VZNIORDYCPRTLH-MHZLTWQESA-N COc1ccc(cc1c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC InChI=1S/C33H26O10/c1-39-19-11-21(35)31-22(36)13-27(42-29(31)12-19)17-6-9-25(40-2)20(10-17)30-28(41-3)15-24(38)32-23(37)14-26(43-33(30)32)16-4-7-18(34)8-5-16/h4-12,14-15,27,34-35,38H,13H2,1-3H3/t27-/m0/s1 582.15 BXGC0049179 Marrubenol C20H32O4 NZMHIKFTAXRIDL-FQFOHHTNSA-N OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C[C@H]([C@]2(O)CCc1cocc1)C)C InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1 (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol 336.23 10449689 CHEMBL389065 BXGC0049180 n.a C15H24N2O3 ANLHCMIGMWZZOT-KDIDBREGSA-N O=C1CCC[C@H]2N1C[C@]1(O)CCCN3(=O)[C@@H]1[C@H]2CCC3 InChI=1S/C15H24N2O3/c18-13-6-1-5-12-11-4-2-8-17(20)9-3-7-15(19,14(11)17)10-16(12)13/h11-12,14,19H,1-10H2/t11-,12+,14+,15+,17-/m0/s1 280.18 BXGC0049181 n.a C20H22O5 IBWDIWJSTMGXPR-CJNGLKHVSA-N OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)Cc1ccc2c(c1)OCO2 InChI=1S/C20H22O5/c1-13(6-14-2-4-17-19(8-14)24-11-22-17)16(10-21)7-15-3-5-18-20(9-15)25-12-23-18/h2-5,8-9,13,16,21H,6-7,10-12H2,1H3/t13-,16+/m1/s1 342.15 BXGC0049182 (+)-Vitisin C C56H42O12 WZKKRZSJTLGPHH-WHSOPTDBSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,5 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3 906.27 16145527 CHEMBL442911 BXGC0049183 Epimedin B C38H48O19 OCZZCFAOOWZSRX-BHOWCUHGSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H]([C@@H](C1O[C@@H]1OC[C@H](C(C1O)O)O)O)O)O InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1- 3-[(2S,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 808.28 44259062 BXGC0049184 Avicularin C20H18O11 BDCDNTVZSILEOY-UXYNSRGZSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 434.08 5490064 CHEMBL471282 BXGC0049185 echinuline C29H39N3O2 DIKMWTRJIZQJMY-CYFREDJKSA-N C=CC(c1[nH]c2c(c1C[C@@H]1N=C(O)[C@@H](N=C1O)C)cc(cc2CC=C(C)C)CC=C(C)C)(C)C InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1 (3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione 461.3 115252 50223401 CHEMBL251450 BXGC0049186 Ergocalciferols C28H44O MECHNRXZTMCUDQ-UHFFFAOYSA-N OC1CCC(=C)C(=CC=C2CCCC3(C2CCC3C(C=CC(C(C)C)C)C)C)C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3 3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 396.34 3249 BXGC0049187 Japoangelone C18H16O8 AUIKCQMXBIJVEL-LLVKDONJSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H]1OC(=O)OC1(C)C InChI=1S/C18H16O8/c1-18(2)11(24-17(20)26-18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)25-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1 9-[[(4R)-5,5-dimethyl-2-oxo-1,3-dioxolan-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one 360.08 100932293 BXGC0049188 (?)-beta-Isobiotol C15H24O BNZDSKXXGFTBJE-JYKNGBAOSA-N O[C@@H]1C[C@@H]2[C@@]3([C@@H]1C)CCC(=C)[C@@H](C2(C)C)C3 InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12-,13+,15+/m1/s1 220.18 101306748 BXGC0049189 sanguinolentaquinone C13H16N2O4 MSNNSPHLDYMPRI-UHFFFAOYSA-N OCCCNC1=CC(=O)C(=O)c2c1c(CCO)c[nH]2 InChI=1S/C13H16N2O4/c16-4-1-3-14-9-6-10(18)13(19)12-11(9)8(2-5-17)7-15-12/h6-7,14-17H,1-5H2 3-(2-hydroxyethyl)-4-(3-hydroxypropylamino)-1H-indole-6,7-dione 264.11 23626641 BXGC0049190 trans-Karenin C39H54O6 AMRCFELIZUVBKY-IQPOZTQZSA-N O=C(OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H54O6/c1-24-15-20-38(23-45-32(42)14-9-26-7-10-27(40)11-8-26)21-22-39(34(43)44)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,25+,29+,30-,31+,33+,36 (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid 618.39 101921671 BXGC0049191 n.a C15H22O2 XXFPSLVWNRANRW-ZDUSSCGKSA-N CC(=O)CC[C@H]1CCC(=C(C)C)C(=O)C=C1C InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h9,13H,5-8H2,1-4H3/t13-/m0/s1 234.16 BXGC0049192 Visartiside B C30H28O12 XJWKDASPAHTQCB-SJNSNYLYSA-N O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H28O12/c31-18-8-7-16(10-19(18)32)22-13-21(34)26-20(33)11-17(12-23(26)41-22)40-30-29(38)28(37)27(36)24(42-30)14-39-25(35)9-6-15-4-2-1-3-5-15/h1-12,22,24,27-33,36-38H,13-14H2/b9-6+/t22-,24+,27+,28-,29+,30+/m0/s1 [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate 580.16 46184560 CHEMBL1077013 BXGC0049193 n.a C42H46O22 FPEIMVVFZYMRMR-SUWSUTTASA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C42H46O22/c1-15-27(47)32(52)36(56)41(59-15)64-40-31(51)25-20(60-38(40)17-5-9-19(45)10-6-17)12-21(26(30(25)50)39-35(55)33(53)28(48)22(13-43)61-39)62-42-37(57)34(54)29(49)23(63-42)14-58-24(46)11-4-16-2-7-18(44)8-3-16/h2-12,15,22-23,27-29,32-37,39,4 902.25 BXGC0049194 sagittatoside B C32H38O14 BVDGQVAUJNUPGW-JGSSSOFVSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14-,20+,22-,23-,25+,26+,30+,31-,32-/m 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 646.23 10146160 BXGC0049195 n.a C19H30O5 UQPLMKIOBOFXFD-RFLLJTPXSA-N COC[C@H]1[C@@H](OC)CCC(=C)[C@@H]2[C@@H](CC1=O)[C@](C2)(C)COC(=O)C InChI=1S/C19H30O5/c1-12-6-7-18(23-5)15(10-22-4)17(21)8-16-14(12)9-19(16,3)11-24-13(2)20/h14-16,18H,1,6-11H2,2-5H3/t14-,15-,16-,18+,19+/m1/s1 338.21 BXGC0049196 n.a C40H54 AIBOHNYYKWYQMM-IQKLXLPLSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C\C=C(C)C)\C)\C InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13-,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene 534.42 10218186 BXGC0049197 Artesunate C19H28O8 FIHJKUPKCHIPAT-UHFFFAOYSA-N OC(=O)CCC(=O)OC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21) 384.18 105031 CHEMBL1967249 BXGC0049198 n.a C20H26O6 WWQFQBLLNPLMNS-CGHIJZAESA-N C/C=C(/C(=O)O[C@H]1/C=C(/CO)\CC/C=C(\C[C@H]2[C@H]1C(=C)C(=O)O2)/CO)\C InChI=1S/C20H26O6/c1-4-12(2)19(23)25-16-8-14(10-21)6-5-7-15(11-22)9-17-18(16)13(3)20(24)26-17/h4,7-8,16-18,21-22H,3,5-6,9-11H2,1-2H3/b12-4+,14-8+,15-7+/t16-,17-,18-/m0/s1 362.17 BXGC0049199 n.a C61H98O29 PISJPRCWWBMYSI-JZDJZLSPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)OC)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C[C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C(=O)OC)C)C)C)[C@@H] InChI=1S/C61H98O29/c1-24-34(66)38(70)43(75)50(82-24)89-47-40(72)37(69)29(21-63)84-53(47)90-48-42(74)41(73)45(49(77)79-8)87-54(48)85-32-13-14-58(4)30(59(32,5)23-64)12-15-61(7)31(58)11-10-25-26-18-56(2,55(78)80-9)19-33(57(26,3)16-17-60(25,61)6)86-52-46(35(6 1294.62 BXGC0049200 Arginine C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-O NC(=N)NCCC[C@@H](C(=O)O)[NH3+] InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydron 175.12 1549073 ARG BXGC0049201 rubiadin 1-methyl ether C16H12O4 NTBUBTCXACOEEC-UHFFFAOYSA-N COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C)O InChI=1S/C16H12O4/c1-8-12(17)7-11-13(16(8)20-2)15(19)10-6-4-3-5-9(10)14(11)18/h3-7,17H,1-2H3 3-hydroxy-1-methoxy-2-methylanthracene-9,10-dione 268.07 96191 CHEMBL3921530 BXGC0049202 acerinol C30H46O5 QSMBCFYTBUXTGE-YYYXKIFKSA-N C[C@@H]1CC2O[C@@]3([C@H]1[C@@]1(C)CCC4=C([C@@]1([C@H]3O)C)CC[C@@H]1[C@@]3(C4)CC[C@H](O3)C1(C)C)OC2C(O)(C)C InChI=1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19?,20+,21+,22-,23?,24-,27-,28-,29+,30+/m1/s1 486.33 101593158 BXGC0049203 n.a C52H88O21 DMWNOMDRYALDDY-RCWSCXSOSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](OC[C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H88O21/c1-23(2)10-9-14-52(8,73-46-42(65)39(62)37(60)29(70-46)22-68-44-40(63)34(57)26(55)20-66-44)24-11-16-51(7)33(24)25(54)18-31-49(5)15-13-32(48(3,4)30(49)12-17-50(31,51)6)71-47-43(35(58)27(56)21-67-47)72-45-41(64)38(61)36(59)28(19-53)69-45/h 1048.58 BXGC0049204 Akuammidine N-oxide C21H24N2O4 ATIZKZWYIGEWST-KUJZOGMMSA-N C/C=C\1/CN2(=O)[C@H]3C[C@@H]1[C@]([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC InChI=1S/C21H24N2O4/c1-3-12-10-23(26)17-9-15(12)21(11-24,20(25)27-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21-,23?/m0/s1 368.17 102423744 BXGC0049205 5,7,2',4'-Tetrahydroxy-8,5'-dimethoxyflavone C17H14O8 WBCLFMMAMMAOLY-UHFFFAOYSA-N COc1cc(c(cc1O)O)c1cc(=O)c2c(o1)c(OC)c(cc2O)O InChI=1S/C17H14O8/c1-23-14-3-7(8(18)4-9(14)19)13-6-11(21)15-10(20)5-12(22)16(24-2)17(15)25-13/h3-6,18-20,22H,1-2H3 2-(2,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one 346.07 44258626 BXGC0049206 n.a C27H24O7 GRONZIRZXPXRQT-UHFFFAOYSA-N COc1cc(C(=O)OCC(CC2=C(O)C(=O)c3c(C2=O)cccc3)(C)C)c(c2c1cccc2)O InChI=1S/C27H24O7/c1-27(2,13-20-23(29)17-10-6-7-11-18(17)24(30)25(20)31)14-34-26(32)19-12-21(33-3)15-8-4-5-9-16(15)22(19)28/h4-12,28,31H,13-14H2,1-3H3 460.15 CHEMBL188737 BXGC0049207 n.a C23H36O16 AZTLNGVNBUKZCH-JWPILNAASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C([C@@H]4[C@H]3[C@H](C)O[C@@H](C4)O)C(=O)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H36O16/c1-7-13-8(3-12(25)36-7)9(20(32)33-2)5-34-21(13)39-23-19(31)17(29)15(27)11(38-23)6-35-22-18(30)16(28)14(26)10(4-24)37-22/h5,7-8,10-19,21-31H,3-4,6H2,1-2H3/t7-,8+,10+,11+,12-,13+,14+,15+,16-,17-,18+,19+,21-,22+,23-/m0/s1 568.2 BXGC0049208 Isoponcimarin C19H22O5 GQNWYSYOSQOHAT-UHFFFAOYSA-N O=C(C(C)C)Cc1c(OCC2OC2(C)C)ccc2c1oc(=O)cc2 InChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3 7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one 330.15 49767686 BXGC0049209 n.a C24H24O7 KCWROAWUNRUNRU-UHFFFAOYSA-N COc1cc(OC)c(cc1c1coc2c(c1=O)c(OC)cc1c2C=CC(O1)(C)C)OC InChI=1S/C24H24O7/c1-24(2)8-7-13-17(31-24)11-20(29-6)21-22(25)15(12-30-23(13)21)14-9-18(27-4)19(28-5)10-16(14)26-3/h7-12H,1-6H3 5-methoxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-h]chromen-4-one 424.15 14057037 BXGC0049210 Magnolignan F C36H36O6 FVWZTCBBMRXVFJ-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)OCC(C(c1ccc(c(c1)c1cc(CC=C)ccc1O)O)O)O InChI=1S/C36H36O6/c1-4-7-23-10-14-31(37)27(18-23)29-21-26(13-16-33(29)39)36(41)34(40)22-42-35-17-12-25(9-6-3)20-30(35)28-19-24(8-5-2)11-15-32(28)38/h4-6,10-21,34,36-41H,1-3,7-9,22H2 1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propane-1,2-diol 564.25 5319207 BXGC0049211 n.a C42H70O13 CYUTWBUOPDPXJL-FHZWBSINSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H](C=C(C)C)O[C@@H]3[C@@H]4[C@@H]2CC[C@@]4(C)[C@]2([C@H](C3)[C@@]3(C)CC[C@](C([C@H]3CC2)(C)C)(C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H70O13/c1-20(2)15-21-16-23(52-36-34(49)32(47)30(45)25(18-43)53-36)22-9-11-41(7)29(22)24(51-21)17-28-39(5)13-14-42(8,38(3,4)27(39)10-12-40(28,41)6)55-37-35(50)33(48)31(46)26(19-44)54-37/h15,21-37,43-50H,9-14,16-19H2,1-8H3/t21-,22+,23-,24-,25+,2 782.48 BXGC0049212 n.a C42H28O26 OPNYHRJANMQUFU-BBYJBREUSA-N CO[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O InChI=1S/C42H28O26/c1-63-35-21-20-18(30(54)33(57)31(21)55)17-19-16(28(52)32(56)29(17)53)15-8(4-11(45)24(48)27(15)51)39(59)65-12-5-64-38(58)6-2-9(43)22(46)25(49)13(6)14-7(3-10(44)23(47)26(14)50)40(60)66-34(12)36(67-41(19)61)37(35)68-42(20)62/h2-4,12,34-37, 948.09 BXGC0049213 Cephalomannine C45H53NO14 DBXFAPJCZABTDR-WBYYIXQISA-N C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)\C InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3, 831.35 6436208 CHEMBL305522 BXGC0049214 javanicolide D C28H38O12 BYOUNBVBMRXOLD-PVSFWKLVSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(O)(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)[C@@H](O)C=C2C InChI=1S/C28H38O12/c1-11-7-14(29)21(32)26(5)13(11)9-15-27-10-38-28(24(35)37-6,22(33)17(31)19(26)27)20(27)18(23(34)39-15)40-16(30)8-12(2)25(3,4)36/h7-8,13-15,17-22,29,31-33,36H,9-10H2,1-6H3/b12-8+/t13-,14-,15+,17+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1 566.24 11455840 CHEMBL503843 BXGC0049215 mulberrofuran G C34H26O8 MJJWBJFYYRAYKU-FJPSCYHJSA-N CC1=C[C@@H]2c3c(O)cc(cc3O[C@]3([C@@H]2[C@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m1/s1 562.16 441780 BXGC0049216 n.a C29H46O ZTJFINKUHDHOSM-OJRBQCEJSA-N CC[C@H](C(=C)C)/C=C/[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21+,23+,24+,25+,26+,27-,28+,29+/m1/s1 410.35 BXGC0049217 n.a C27H36O11 XMDFFEJAGQDGJG-BASNXHBHSA-N OC[C@H]1O[C@@H](O[C@@H](c2cocc2)C[C@]2(C)[C@@H](C[C@@H]3[C@@]4([C@H]2CCC=C4C(=O)O3)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H36O11/c1-26(15(23(32)34-3)9-19-27(2)14(24(33)38-19)5-4-6-18(26)27)10-16(13-7-8-35-12-13)36-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-,22+,25+,26+,27-/m0/s1 536.23 21625635 BXGC0049218 Bisindolyl deriv. 5 C20H12N2O3 BEDSOEWYLAPDOL-UHFFFAOYSA-N O=C1OC(=O)C(=C1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2 InChI=1S/C20H12N2O3/c23-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(24)25-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H 3,4-bis(1H-indol-3-yl)furan-2,5-dione 328.08 5327652 2588 CHEMBL294450 BXGC0049219 n.a C16H16O5 NVKZAILFHGUXNI-IHWYPQMZSA-N COc1c(C/C=C\c2ccc(c(c2)O)O)ccc(c1O)O InChI=1S/C16H16O5/c1-21-16-11(6-8-13(18)15(16)20)4-2-3-10-5-7-12(17)14(19)9-10/h2-3,5-9,17-20H,4H2,1H3/b3-2- 288.1 BXGC0049220 3-O-(2'E ,4'Z-decadienoyl)-20-O-acetylingenol C32H44O7 SYXKKJDQNXPUSI-IFEMBOOLSA-N CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)C)C InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11-,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1 540.31 44575954 CHEMBL442897 BXGC0049221 Methoxyhemigossypol C16H18O4 XOXRFBVTHNRDNY-UHFFFAOYSA-N COc1c(O)c(C=O)c2c(c1C(C)C)cc(cc2O)C InChI=1S/C16H18O4/c1-8(2)13-10-5-9(3)6-12(18)14(10)11(7-17)15(19)16(13)20-4/h5-8,18-19H,1-4H3 2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde 274.12 623685 BXGC0049222 faradiol C30H50O2 BNHIQKVOPNHQKO-IMLFCHQCSA-N CC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1 (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol 442.38 9846222 BXGC0049223 Taxine A C35H47NO10 KOTXAHKUCAQPQA-HMAPJEAMSA-N CC(=O)OC1/C=C\2/CC(C)(C(CC2OC(=O)C(C(c2ccccc2)N(C)C)O)O)C(=O)C(C2=C(C(CC1C2(C)C)OC(=O)C)C)O InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14- 641.32 6477490 BXGC0049224 Agathisflavone C30H18O10 BACLASYRJRZXMY-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 538.09 5281599 CHEMBL65320 BXGC0049225 3-[(6-O-alpha-L-Arabinopyranosyl-beta-D-galactopyranosyl)oxy]-3',4',5,7-tetrahydroxyflavone C26H28O16 YNMFDPCLPIMRFD-XTXTUNRQSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18-,20-,21+,22+,25-,26-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 596.14 44584495 CHEMBL451224 BXGC0049226 n.a C30H44O8 IHMOHRFETWTCGG-HVNOBADISA-N CO[C@@H]1C[C@H](O[C@@H]2C[C@H]3CC[C@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@]4(O)CC=C2C2=CC(=O)OC2)C)O[C@@H]([C@H]1O)C InChI=1S/C30H44O8/c1-16-27(33)24(35-4)13-26(37-16)38-23-12-18-5-6-21-20(28(18,2)14-22(23)31)7-9-29(3)19(8-10-30(21,29)34)17-11-25(32)36-15-17/h8,11,16,18,20-24,26-27,31,33-34H,5-7,9-10,12-15H2,1-4H3/t16-,18-,20+,21+,22-,23-,24-,26+,27-,28+,29-,30+/m1/s1 532.3 BXGC0049227 n.a C32H48O10 UZQOZJNEDXAJEZ-PHHBDMAESA-N CO[C@H]1[C@H](O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19+,20-,21-,22-,23-,25-,26-,27-,28+,29+,30-,31+,32 592.32 BXGC0049228 n.a C15H22O4 UGEWQMGQUKUQMJ-OAHLLOKOSA-N CO[C@@](c1ccc(cc1OC(=O)C(C)C)C)(CO)C InChI=1S/C15H22O4/c1-10(2)14(17)19-13-8-11(3)6-7-12(13)15(4,9-16)18-5/h6-8,10,16H,9H2,1-5H3/t15-/m1/s1 266.15 BXGC0049229 Sophoradochromene C30H34O4 AIFRLZKCLIPEMC-UKTHLTGXSA-N CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1cc(CC=C(C)C)c2c(c1)C=CC(O2)(C)C)C InChI=1S/C30H34O4/c1-19(2)7-10-22-17-21(18-23-15-16-30(5,6)34-29(22)23)9-13-26(31)25-12-14-27(32)24(28(25)33)11-8-20(3)4/h7-9,12-18,32-33H,10-11H2,1-6H3/b13-9+ (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one 458.25 5321394 BXGC0049230 alpha-Obscurine C17H26N2O HXJHQEWSHQXRPH-IPJQOSJUSA-N C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@@H]2CCCN4C)CCC(=N3)O InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13-,17-/m1/s1 274.2 5462446 BXGC0049231 dihydrocodeine C18H23NO3 RBOXVHNMENFORY-DNJOTXNNSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1O)C InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol 301.17 5284543 CHEMBL1595 BXGC0049232 Bavachromanol C20H20O5 UGEVDAKDRYGXKU-WEVVVXLNSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1OC(C)(C)C(C2)O)O InChI=1S/C20H20O5/c1-20(2)18(24)11-15-17(23)10-8-14(19(15)25-20)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+ (E)-1-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one 340.13 5321790 BXGC0049233 Chrysanthemic Acid C10H16O2 XLOPRKKSAJMMEW-UHFFFAOYSA-N CC(=CC1C(C1(C)C)C(=O)O)C InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid 168.12 2743 CHEMBL1437285 BXGC0049234 BRN 1493233 C21H27NO2 LRMYMYHAGWQOEO-UHFFFAOYSA-N CCCC1(CCN(C1)CCc1ccc(cc1)O)c1cccc(c1)O InChI=1S/C21H27NO2/c1-2-11-21(18-4-3-5-20(24)15-18)12-14-22(16-21)13-10-17-6-8-19(23)9-7-17/h3-9,15,23-24H,2,10-14,16H2,1H3 3-[1-[2-(4-hydroxyphenyl)ethyl]-3-propylpyrrolidin-3-yl]phenol 325.2 119611 BXGC0049235 2-O-Methylanigorufone C20H14O2 NXRGWQRQXPUQSX-UHFFFAOYSA-N COC1=Cc2cccc3c2c(C1=O)c(cc3)c1ccccc1 InChI=1S/C20H14O2/c1-22-17-12-15-9-5-8-14-10-11-16(13-6-3-2-4-7-13)19(18(14)15)20(17)21/h2-12H,1H3 2-methoxy-9-phenylphenalen-1-one 286.1 10085389 CHEMBL1164385 BXGC0049236 (+)-Mayurone C14H22O OZVBAFBRWKCCHV-BPNCWPANSA-N O=C1CC[C@]2([C@@]3([C@H]1C3)C(C)(C)CCC2)C InChI=1S/C14H22O/c1-12(2)6-4-7-13(3)8-5-11(15)10-9-14(10,12)13/h10H,4-9H2,1-3H3/t10-,13-,14-/m0/s1 (1aR,4aS,8aS)-4a,8,8-trimethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-one 206.17 13154078 BXGC0049237 Nymphaeol B C25H28O6 ILCMVLORKWIOOH-CEMXSPGASA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-18-17(9-10-19(27)25(18)30)22-13-21(29)24-20(28)11-16(26)12-23(24)31-22/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1 (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 424.19 10387631 CHEMBL464364 BXGC0049238 Interiorin C27H30O8 NACPYYYBTUKNNL-ZPGRFMLYSA-N C/C=C(\C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(=O)C(=C(C32c2c1cc1OCOc1c2OC3)OC)OC)/C InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(28)22(30-5)25(31-6)27(16)11-32-24-20(27)17(21)10-19-23(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27?/m1/s1 482.19 49770116 BXGC0049239 Japoangelol D C33H38O7 ZUIYHSOAFCLTEN-QINSGFPZSA-N CCCCCCC/C=C\C(C#CC#CC(OC(C(COc1c2ccoc2cc2c1ccc(=O)o2)O)(C)C)C=C)O InChI=1S/C33H38O7/c1-5-7-8-9-10-11-12-15-24(34)16-13-14-17-25(6-2)40-33(3,4)30(35)23-38-32-26-18-19-31(36)39-29(26)22-28-27(32)20-21-37-28/h6,12,15,18-22,24-25,30,34-35H,2,5,7-11,23H2,1,3-4H3/b15-12- 4-[2-hydroxy-3-[(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one 546.26 10674138 BXGC0049240 cinnafragrin A C34H48O10 ASRYDWWUAZEWIH-QTXWEMKXSA-N O=C[C@@]1(O)C(=C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)[C@@H]1O[C@H]2[C@@]3(O1)C(=C[C@H]([C@@H]1[C@]3(C)CCCC1(C)C)OC(=O)C)[C@H](O2)O InChI=1S/C34H48O10/c1-18(36)40-22-15-20-26(38)42-28-34(20,32(8)14-10-12-30(5,6)25(22)32)44-27(43-28)21-16-23(41-19(2)37)24-29(3,4)11-9-13-31(24,7)33(21,39)17-35/h15-17,22-28,38-39H,9-14H2,1-8H3/t22-,23-,24+,25+,26+,27-,28+,31+,32+,33-,34+/m1/s1 616.32 44419503 CHEMBL218039 BXGC0049241 n.a C24H34O7 UXTZIHZDUIRZDY-TUNPJJSCSA-N COc1c(C)c(oc(=O)c1C)[C@]([C@H](/C(=C/C(=C/[C@]1(C)O[C@@H]([C@@]2([C@H]1O2)C)C)/C)/C)O)(O)C InChI=1S/C24H34O7/c1-12(11-22(6)21-24(8,31-21)16(5)30-22)10-13(2)18(25)23(7,27)19-14(3)17(28-9)15(4)20(26)29-19/h10-11,16,18,21,25,27H,1-9H3/b12-11+,13-10+/t16-,18+,21+,22+,23+,24-/m1/s1 434.23 BXGC0049242 n.a C3H6S4 MUHSSCIXCFPQHS-VKHMYHEASA-N C[C@H]1CSSSS1 InChI=1S/C3H6S4/c1-3-2-4-6-7-5-3/h3H,2H2,1H3/t3-/m0/s1 169.94 BXGC0049243 n.a C64H106O32 HZUMLQMTVMJGBY-JJAZTDBKSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@@H]([C@H]([C@@H]4O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@ InChI=1S/C64H106O32/c1-23(21-84-56-49(79)46(76)41(71)36(92-56)22-85-57-48(78)44(74)39(69)33(18-65)89-57)10-15-64(83-7)24(2)37-32(96-64)17-31-29-9-8-27-16-28(11-13-62(27,5)30(29)12-14-63(31,37)6)88-61-55(95-58-50(80)43(73)38(68)25(3)86-58)54(42(72)35(20-67 1386.67 BXGC0049244 n.a C47H78O16 VYXLDGRUZLUGFS-WLAAAXFUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(=C)CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C47H78O16/c1-22(2)10-9-11-23(3)24-12-16-47(8)32(24)25(50)18-30-45(6)15-14-31(44(4,5)29(45)13-17-46(30,47)7)61-42-39(36(55)34(53)27(19-48)59-42)63-43-40(37(56)35(54)28(20-49)60-43)62-41-38(57)33(52)26(51)21-58-41/h10,24-43,48-57H,3,9,11-21H2,1-2,4 (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phena 898.53 53496255 BXGC0049245 cnidilin C17H16O5 NNDOCYLWULORAM-UHFFFAOYSA-N COc1c2occc2c(c2c1oc(=O)cc2)OCC=C(C)C InChI=1S/C17H16O5/c1-10(2)6-8-20-14-11-4-5-13(18)22-16(11)17(19-3)15-12(14)7-9-21-15/h4-7,9H,8H2,1-3H3 9-methoxy-4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one 300.1 821449 50361387 CHEMBL1934194 BXGC0049246 aurantiamide C25H26N2O3 KSVKECXWDNCRTM-GOTSBHOMSA-N OC[C@@H](N=C([C@@H](N=C(c1ccccc1)O)Cc1ccccc1)O)Cc1ccccc1 InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1 N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide 402.19 185904 CHEMBL475827 BXGC0049247 dotriacontanoic acid C32H64O2 ICAIHSUWWZJGHD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34) dotriacontanoic acid 480.49 19255 50357391 CHEMBL1917282 BXGC0049248 hydroxysafflor yellow A C27H32O16 IAVUBSCVWHLRGE-HMGSBZAVSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1=C(O)/C(=C(\C=C\c2ccc(cc2)O)/O)/C(=O)C(C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11-/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s (6Z)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione 612.17 49798103 BXGC0049249 Bicyclo[2.2.2]octan-1-ol, 4-phenyl- C14H18O KKATZNUAUKDUIL-UHFFFAOYSA-N OC12CCC(CC1)(CC2)c1ccccc1 InChI=1S/C14H18O/c15-14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-5,15H,6-11H2 1-phenylbicyclo[2.2.2]octan-4-ol 202.14 327096 BXGC0049250 n.a C13H9ClOS YSYBCKHAFOAQDX-NSHDSACASA-N CC#CC#Cc1ccc(s1)C#C[C@@H](CCl)O InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3/t11-/m0/s1 (2S)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol 248.01 86310851 BXGC0049251 n.a C12H9NO3 HEESAQVZCOEDFN-UHFFFAOYSA-N COc1c2ccc(=O)cc2[nH]c2c1cco2 InChI=1S/C12H9NO3/c1-15-11-8-3-2-7(14)6-10(8)13-12-9(11)4-5-16-12/h2-6,13H,1H3 4-methoxy-9H-furo[2,3-b]quinolin-7-one 215.06 BXGC0049252 Pseudoivalin C15H20O3 CLYBLORMANTURF-RGCMKSIDSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1C(=C(C2)C)CC[C@@]1(C)O InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15-/m1/s1 (3aR,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one 248.14 257279 CHEMBL3593384 BXGC0049253 trans-Hydroxydavanone C15H24O3 WQUKMIHCFQFPQG-MYLFNHQMSA-N C=C[C@]1(C)CC[C@H](O1)[C@@H](C(=O)/C=C/C(O)(C)C)C InChI=1S/C15H24O3/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)17/h6-7,9,11,13,17H,1,8,10H2,2-5H3/b9-7+/t11-,13+,15-/m1/s1 (E,2S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-hydroxy-6-methylhept-4-en-3-one 252.17 102441806 BXGC0049254 n.a C23H38O2 AHAVQGWVJACJDF-WGJMRCBWSA-N CCCCC[C@H](/C=C\CCCCCCCCCCC#CC#CCO)O InChI=1S/C23H38O2/c1-2-3-17-20-23(25)21-18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-22-24/h18,21,23-25H,2-11,13,15,17,20,22H2,1H3/b21-18-/t23-/m1/s1 346.29 BXGC0049255 n.a C9H16N2O5S UPCDLBPYWXOCOK-NTSWFWBYSA-N CSC[C@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O InChI=1S/C9H16N2O5S/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6+/m0/s1 264.08 BXGC0049256 n.a C48H80O18 SDXXOZBRDPPCPQ-LFGRLTGHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]3(C4C(O)C=C4[C@@]3(C)C[C@@H](C3(C4CC(C)(C)CC3)CO)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H80O18/c1-21-30(53)32(55)36(59)41(62-21)66-38-26(19-61-40-35(58)33(56)31(54)25(18-49)63-40)64-42(37(60)34(38)57)65-29-10-11-45(6)27(44(29,4)5)9-12-46(7)39(45)24(51)15-22-23-16-43(2,3)13-14-48(23,20-50)28(52)17-47(22,46)8/h15,21,23-42,49-60H,9- (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8S,14bS)-8,14-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox 944.53 BXGC0049257 Trigoneoside IIA C44H74O18 ISFAETRPBLFKQD-KTNFGKJSSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20 890.49 91864539 BXGC0049258 bruceolline J C13H13NO2 QLFDLIVQYIHVGJ-LBPRGKRZSA-N O[C@H]1C(=O)c2c(C1(C)C)[nH]c1c2cccc1 InChI=1S/C13H13NO2/c1-13(2)11-9(10(15)12(13)16)7-5-3-4-6-8(7)14-11/h3-6,12,14,16H,1-2H3/t12-/m0/s1 215.09 56833858 CHEMBL1922991 BXGC0049259 D-2-METHYLBUTYL 2-METHYLBUTYRATE C10H20O2 PVYFCGRBIREQLL-IUCAKERBSA-N CC[C@@H](COC(=O)[C@H](CC)C)C InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1 [(2S)-2-methylbutyl] (2S)-2-methylbutanoate 172.15 12867342 BXGC0049260 n.a C23H36O4 KMEQUVNVNHTHSM-FAWMQMBESA-N COC(=O)/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)COC(=O)C)\C InChI=1S/C23H36O4/c1-16(14-21(25)26-6)8-10-19-17(2)9-11-20-22(4,15-27-18(3)24)12-7-13-23(19,20)5/h14,19-20H,2,7-13,15H2,1,3-6H3/b16-14+/t19-,20-,22-,23+/m0/s1 376.26 BXGC0049261 n.a C14H18O3 RKOQCMNXJZJWBU-WDSQZYDDSA-N C/C=C/C#CC#C[C@@H]([C@@H](/C=C/CCCO)O)O InChI=1S/C14H18O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11,13-17H,6,9,12H2,1H3/b3-2+,11-8+/t13-,14+/m0/s1 234.13 BXGC0049262 6Alpha-Acetoxyisoinuviscolide C17H22O5 PLSCGWSBZMOKAA-RURKYGKJSA-N CC(=O)O[C@H]1[C@H]2[C@H](C=C([C@@H]3[C@@H]1[C@](C)(O)CC3)C)OC(=O)C2=C InChI=1S/C17H22O5/c1-8-7-12-13(9(2)16(19)22-12)15(21-10(3)18)14-11(8)5-6-17(14,4)20/h7,11-15,20H,2,5-6H2,1,3-4H3/t11-,12+,13-,14+,15+,17-/m1/s1 [(3aS,5aS,8R,8aS,9S,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate 306.15 57399052 CHEMBL1911139 BXGC0049263 4-Methoxydalbergione C16H14O3 RGSUZUQISVAJJF-UHFFFAOYSA-N COC1=CC(=O)C(=CC1=O)C(c1ccccc1)C=C InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3 2-methoxy-5-(1-phenylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione 254.09 99926 CHEMBL1554531 BXGC0049264 aristolochene C15H24 YONHOSLUBQJXPR-RMTCENKZSA-N CC(=C)C1CC=C2[C@@](C1)(C)[C@@H](C)CCC2 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13?,15+/m0/s1 (4S,4aR)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 204.19 6429376 BXGC0049265 (2S,3R)-2-(3-Oxobutyl)-3-methyl-6-isopropylidenecyclohexanone C14H22O2 AITZTJGBRHUSDK-MFKMUULPSA-N CC(=O)CC[C@H]1[C@H](C)CCC(=C(C)C)C1=O InChI=1S/C14H22O2/c1-9(2)12-7-5-10(3)13(14(12)16)8-6-11(4)15/h10,13H,5-8H2,1-4H3/t10-,13+/m1/s1 (2S,3R)-3-methyl-2-(3-oxobutyl)-6-propan-2-ylidenecyclohexan-1-one 222.16 14137320 BXGC0049266 cassiaside C20H20O9 SBVZTBIAKFTNIJ-CZNQJBLBSA-N OC[C@H]1O[C@@H](Oc2cccc3c2c(O)c2c(c3)oc(cc2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1 5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one 404.11 164146 BXGC0049267 n.a C20H23NO6 DZXAUWNEDZVVNU-XZVYQEECSA-N CO[C@H]1C=C[C@@]23[C@@H](C1)N(Cc1c3cc3OCOc3c1OC)C[C@H]2OC(=O)C InChI=1S/C20H23NO6/c1-11(22)27-17-9-21-8-13-14(7-15-19(18(13)24-3)26-10-25-15)20(17)5-4-12(23-2)6-16(20)21/h4-5,7,12,16-17H,6,8-10H2,1-3H3/t12-,16+,17+,20+/m0/s1 373.15 CHEMBL4208675 BXGC0049268 Altanomalic acid C15H18O5 CCFUMNIQIIWCFN-UHFFFAOYSA-N CC(=O)CCC(C(=C)C(=O)O)CC1=C(C)C(=O)CC1=O InChI=1S/C15H18O5/c1-8(16)4-5-11(9(2)15(19)20)6-12-10(3)13(17)7-14(12)18/h11H,2,4-7H2,1,3H3,(H,19,20) 3-[(2-methyl-3,5-dioxocyclopenten-1-yl)methyl]-2-methylidene-6-oxoheptanoic acid 278.12 44627913 CHEMBL1087762 BXGC0049269 Hopene II C30H50 WGNURPYJZZHCBQ-ZNABNZNXSA-N CC([C@H]1CCC2=C3[C@](CC[C@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CCCC2(C)C)C InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h20-21,24-25H,9-19H2,1-8H3/t21-,24+,25-,27-,28+,29-,30-/m1/s1 (3R,3aR,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysene 410.39 12310619 BXGC0049270 2',3'-Dimethoxy-4'-[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyloxy]-5,5'-[(S)-3-hydroxyheptane-1,7-diyl]biphenyl-2-ol C34H40O14 PXTKHOHAJHGCKB-DXXHMWGISA-N COc1c(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2CCCC[C@@H](CCc3cc(c(c1OC)c2)c(O)cc3)O InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3/t19-,25+,27+,28-,29+,34-/m0/s1 672.24 71460296 CHEMBL2152658 BXGC0049271 n.a C20H26O8 LOODTFZXXKMJEN-GFRPWJPSSA-N CCCCOC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C\c1ccc(cc1)O)O InChI=1S/C20H26O8/c1-2-3-10-27-19(25)20(26)11-15(22)18(24)16(12-20)28-17(23)9-6-13-4-7-14(21)8-5-13/h4-9,15-16,18,21-22,24,26H,2-3,10-12H2,1H3/b9-6-/t15-,16-,18-,20+/m1/s1 394.16 BXGC0049272 oxymatrine C15H24N2O2 XVPBINOPNYFXID-KAHWEZKRSA-N O=C1CCC[C@H]2N1C[C@@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3 InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17-/m0/s1 264.18 124708617 BXGC0049273 Jatamanvaltrate G C22H34O9 XMMXYMRDMCRIGT-PNBTUHDLSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]2(O)COC(=O)C)O)OC(=O)CC(C)C)C InChI=1S/C22H34O9/c1-12(2)6-18(25)28-9-15-10-29-21(31-19(26)7-13(3)4)20-16(15)8-17(24)22(20,27)11-30-14(5)23/h10,12-13,16-17,20-21,24,27H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1 [(1S,4aS,6S,7R,7aS)-7-(acetyloxymethyl)-6,7-dihydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate 442.22 42638123 CHEMBL559514 BXGC0049274 Lasiodiplodin C17H24O4 OKWRDLQBKAOJNC-LBPRGKRZSA-N COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCC2 InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1 (9S)-15-hydroxy-13-methoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 292.17 14562696 CHEMBL393258 BXGC0049275 Ebenfuran Ii C16H12O6 MYAHOBWCBIQQLV-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c2C=O)c1ccc(cc1O)O InChI=1S/C16H12O6/c1-21-9-5-13(20)15-11(7-17)16(22-14(15)6-9)10-3-2-8(18)4-12(10)19/h2-7,18-20H,1H3 2-(2,4-dihydroxyphenyl)-4-hydroxy-6-methoxy-1-benzofuran-3-carbaldehyde 300.06 10266789 50250229 CHEMBL491705 BXGC0049276 (25S)-5alpha-Cholestane-3beta,5,6beta,15alpha,16beta,26-hexaol C27H48O6 CLNZRUHMYVMUAU-CRKBTTAASA-N OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)O)C)C InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-23(31)24(32)22-18-12-20(30)27(33)13-17(29)8-11-26(27,4)19(18)9-10-25(21,22)3/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23+,24+,25+,26+,27-/m0/s1 (3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol 468.35 21574777 CHEMBL3392003 BXGC0049277 alpha-Cellobiose C12H22O11 GUBGYTABKSRVRQ-MFRLZQSSSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 441014 CBK CHEMBL1614877 BXGC0049278 Macrostemonoside K C46H78O20 MXNWUZQUMFCSBX-ZKZCEDOJSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H](C(O3)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C46H78O20/c1-19(18-60-41-38(57)35(54)32(51)28(15-47)62-41)8-11-46(59-5)20(2)31-27(66-46)13-24-22-7-6-21-12-26(25(50)14-45(21,4)23(22)9-10-44(24,31)3)61-43-40(37(56)34(53)30(17-49)64-43)65-42-39(58)36(55)33(52)29(16-48)63-42/h19-43,47-58H,6-18H2,1 950.51 101669619 BXGC0049279 A818955 C20H22O8 JOTTYYVZHHDJME-UHFFFAOYSA-N OCC1(C=Cc2ccc(cc2)O)OC(Oc2ccccc2)C(C(C1O)(O)O)O InChI=1S/C20H22O8/c21-12-19(11-10-13-6-8-14(22)9-7-13)18(24)20(25,26)16(23)17(28-19)27-15-4-2-1-3-5-15/h1-11,16-18,21-26H,12H2 2-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethenyl]-6-phenoxyoxane-3,4,4,5-tetrol 390.13 53395072 BXGC0049280 bacopasaponin C C46H74O17 ZOFQVMPJZHCDBS-MUUHSGPCSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CO[C@]1(C3)[C@@H]2[C@@](C)(O)[C@@H](CO1)C=C(C)C)C)C InChI=1S/C46H74O17/c1-21(2)14-22-17-57-46-19-45(20-58-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)61-40-36(63-38-33(53)31(51)26(16-48)60-38)35(24(49)18-56-40)62-39-34(54)32(52)30(50)25(15-47)59-39/h14,22-40,47-55H,8-13,15-20H 898.49 21599443 BXGC0049281 Sandaracopimarinal C20H30O JKBKXKTXDKYEOR-VYJAJWGXSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C=O InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,13-14,16-17H,1,6-12H2,2-4H3/t16-,17-,18-,19-,20+/m0/s1 (1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde 286.23 12304199 BXGC0049282 Senegose O C60H74O34 VNQMKDAIXQEVQA-YOUFIWLNSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(cc1)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C InChI=1S/C60H74O34/c1-26(64)81-23-37-50(89-56-47(76)44(73)41(70)34(20-61)84-56)46(75)49(78)58(86-37)90-52-51(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)45(74)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S 1338.41 10057265 BXGC0049283 Gelomulide D C20H24O4 FEPYBCIIYOUFFF-CDDCSLGMSA-N CC1=C2[C@H](OC1=O)C[C@@H]1[C@]3([C@@H]2O3)CC[C@H]2[C@@]1(C)C=CC(=O)C2(C)C InChI=1S/C20H24O4/c1-10-15-11(23-17(10)22)9-13-19(4)7-6-14(21)18(2,3)12(19)5-8-20(13)16(15)24-20/h6-7,11-13,16H,5,8-9H2,1-4H3/t11-,12-,13+,16-,19-,20+/m1/s1 328.17 14286072 BXGC0049284 n.a C26H30O19 BYMJQPSBSTWSGH-ZHCBIKMQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C26H30O19/c27-5-13-22(44-23(39)7-1-9(28)15(32)10(29)2-7)19(36)21(38)25(42-13)41-6-14-17(34)18(35)20(37)26(43-14)45-24(40)8-3-11(30)16(33)12(31)4-8/h1-4,13-14,17-22,25-38H,5-6H2/t13-,14-,17-,18+,19-,20-,21-,22-,25-,26+/m1/s1 646.14 BXGC0049285 1,3-Cyclopentadiene, 5,5-dimethyl-1-ethyl- C9H14 BMLYRJOYQDJMOR-UHFFFAOYSA-N CCC1=CC=CC1(C)C InChI=1S/C9H14/c1-4-8-6-5-7-9(8,2)3/h5-7H,4H2,1-3H3 1-ethyl-5,5-dimethylcyclopenta-1,3-diene 122.11 572141 BXGC0049286 Fokienagarofuran D C45H44O11 CZZSDKFRUYZLHU-DQSPPWPVSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@]23[C@]1(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C InChI=1S/C45H44O11/c1-28-25-35(53-40(48)31-19-11-6-12-20-31)38(52-29(2)46)44(27-51-39(47)30-17-9-5-10-18-30)36(54-41(49)32-21-13-7-14-22-32)26-34-37(45(28,44)56-43(34,3)4)55-42(50)33-23-15-8-16-24-33/h5-24,28,34-38H,25-27H2,1-4H3/t28-,34-,35+,36+,37-,38+, 760.29 11578600 CHEMBL487597 BXGC0049287 ethyl-oleate C20H38O2 DXOFMKNITCKTIS-QXMHVHEDSA-M CCCCCCCC/C=C\CCCCCCC(C(=O)[O-])CC InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)22/h11-12,19H,3-10,13-18H2,1-2H3,(H,21,22)/p-1/b12-11- (Z)-2-ethyloctadec-9-enoate 309.28 53628806 BXGC0049288 sesamin C20H18O6 PEYUIKBAABKQKQ-XIDAIZRNSA-N C1Oc2c(O1)cc(cc2)C1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20?/m1/s1 5-[(3S,3aS,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole 354.11 233333 BXGC0049289 n.a C20H32O4 NSHPGTBWUZPWGW-TYQNEONJSA-N OC/C=C(/CC[C@H]([C@@]1(C)CCC=C(C(=O)O1)CCC=C(C)C)O)\C InChI=1S/C20H32O4/c1-15(2)7-5-8-17-9-6-13-20(4,24-19(17)23)18(22)11-10-16(3)12-14-21/h7,9,12,18,21-22H,5-6,8,10-11,13-14H2,1-4H3/b16-12+/t18-,20-/m1/s1 336.23 BXGC0049290 Phantomolin C21H26O6 YNGLXZUKGYZCFL-HOPCWCKWSA-N CCOC12/C=C(/C)\C[C@@H]([C@@H]3[C@@H](C(O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17?,18-,21?/m0/s1 374.17 23232809 BXGC0049291 n.a C42H32O9 MBGBQHRAJPLAPN-DCAXVNOMSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@@H]2c3c4[C@H]1[C@@H](c1ccc(cc1)O)[C@@H](c4c(cc3O[C@H]2c1ccc(cc1)O)O)c1cc(O)cc(c1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34+,35-,37+,40-,42-/m0/s1 680.2 BXGC0049292 n.a C15H24O5 ROURONGLEFVLGL-JDCQVALKSA-N OC[C@@H]1CC[C@@H]2[C@@]1(C)[C@H](O)[C@H]1OC(=O)[C@@H]2[C@]1(O)C(C)C InChI=1S/C15H24O5/c1-7(2)15(19)10-9-5-4-8(6-16)14(9,3)11(17)12(15)20-13(10)18/h7-12,16-17,19H,4-6H2,1-3H3/t8-,9-,10+,11+,12+,14-,15+/m0/s1 284.16 BXGC0049293 23-Dehydrositosterol C29H48O JNYKCGNCXSSXEF-JACNMLTHSA-N CC/C(=C\C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)/C(C)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,19-20,23-27,30H,7-8,11-18H2,1-6H3/b21-9+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 5283668 BXGC0049294 Swietmanin F C29H36O10 BUINYLXAGLBDRX-KYRJBULHSA-N COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)[C@@H](O)C(=O)O[C@H]3c1ccoc1)C)O InChI=1S/C29H36O10/c1-14(30)38-25-26(2,3)18(11-19(31)36-6)28(5)17-7-9-27(4)20(16(17)12-29(25,35)24(28)34)21(32)23(33)39-22(27)15-8-10-37-13-15/h8,10,13,17-18,21-22,25,32,35H,7,9,11-12H2,1-6H3/t17-,18-,21+,22-,25-,27+,28+,29-/m0/s1 544.23 44613545 CHEMBL1081216 BXGC0049295 n.a C25H30O5 KZPCPZBBGCTGCN-XEKMFBJFSA-N C/C(=C\COc1cc(O)c2c(c1)cc1c(c2O)C(=O)C[C@](C1)(C)O)/CCC=C(C)C InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+/t25-/m1/s1 410.21 BXGC0049296 manool C20H34O CECREIRZLPLYDM-QGZVKYPTSA-N C=C[C@@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1 (3R)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol 290.26 3034394 CHEMBL4162501 BXGC0049297 Hederasaponin B C59H96O25 NVSLBOBPSCMMSO-BVLVEXITSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@ InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R, 1204.62 21626480 50259663 CHEMBL506880 BXGC0049298 Claurailas D C18H15NO3 FKVAMCZERBVNQE-UHFFFAOYSA-N O=Cc1cc2c(cc1O)[nH]c1c2c2C=CC(Oc2cc1)(C)C InChI=1S/C18H15NO3/c1-18(2)6-5-11-16(22-18)4-3-13-17(11)12-7-10(9-20)15(21)8-14(12)19-13/h3-9,19,21H,1-2H3 9-hydroxy-3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carbaldehyde 293.11 51039828 CHEMBL1689798 BXGC0049299 Argenteanol C30H50O4 YAPWNPLDLBUZDW-XECJJSHOSA-N OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)[C@@H]([C@H](C=C(C)C)O)O InChI=1S/C30H50O4/c1-18(2)15-21(32)25(34)19(16-31)20-9-11-28(6)23-8-7-22-26(3,4)24(33)10-12-29(22)17-30(23,29)14-13-27(20,28)5/h15,19-25,31-34H,7-14,16-17H2,1-6H3/t19-,20+,21-,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1 474.37 71716958 CHEMBL2331819 BXGC0049300 Caesalpiniaphenol A C17H16O6 IZXFOZCITJGROS-QGZVFWFLSA-N COc1cc(ccc1O)C[C@@]1(O)COc2c(C1=O)ccc(c2)O InChI=1S/C17H16O6/c1-22-15-6-10(2-5-13(15)19)8-17(21)9-23-14-7-11(18)3-4-12(14)16(17)20/h2-7,18-19,21H,8-9H2,1H3/t17-/m1/s1 (3R)-3,7-dihydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2H-chromen-4-one 316.09 71454364 CHEMBL2208389 BXGC0049301 n.a C31H50O4 ZYVYVSDVVCCWKV-HCMYPKGDSA-N COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@H](C3(C)C)O)O)C(=C)C InChI=1S/C31H50O4/c1-18(2)19-11-14-31(26(34)35-8)16-15-29(6)20(24(19)31)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h19-25,32-33H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,24+,25+,28-,29+,30+,31-/m0/s1 methyl (1R,3aS,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate 486.37 21672694 BXGC0049302 n.a C15H18O5 DFMPGJWXUPEUGZ-YZYZAPEWSA-N CC(=O)/C=C/C1=C[C@H](O)[C@H]2[C@@H]([C@@H]([C@@H]1C)O)OC(=O)C2=C InChI=1S/C15H18O5/c1-7(16)4-5-10-6-11(17)12-9(3)15(19)20-14(12)13(18)8(10)2/h4-6,8,11-14,17-18H,3H2,1-2H3/b5-4+/t8-,11+,12+,13-,14+/m1/s1 278.12 BXGC0049303 ichthyothereol C16H16O3 NURYUQXBYDVVSK-GLCAFCFESA-N CC#CC#CC#C/C=C/[C@@H]1CCCO[C@H]1OC(=O)C InChI=1S/C16H16O3/c1-3-4-5-6-7-8-9-11-15-12-10-13-18-16(15)19-14(2)17/h9,11,15-16H,10,12-13H2,1-2H3/b11-9+/t15-,16+/m1/s1 [(2S,3S)-3-[(E)-non-1-en-3,5,7-triynyl]oxan-2-yl] acetate 256.11 73759958 BXGC0049304 n.a C15H20O3 KIDINSSIUWCEBX-SNVBAGLBSA-N CO[C@@H](c1cc2C=CC(Oc2cc1OC)(C)C)C InChI=1S/C15H20O3/c1-10(16-4)12-8-11-6-7-15(2,3)18-13(11)9-14(12)17-5/h6-10H,1-5H3/t10-/m1/s1 248.14 BXGC0049305 ACMC-20mbk4 C13H22O3 LYOJMOXGTZZPFW-UHFFFAOYSA-N OC1CCC2(C3(C1(C)C)CCC(C2)OO3)C InChI=1S/C13H22O3/c1-11(2)10(14)5-6-12(3)8-9-4-7-13(11,12)16-15-9/h9-10,14H,4-8H2,1-3H3 226.16 538297 CHEMBL285933 BXGC0049306 claussequinone C16H14O5 PDAKXMIQFUHWQC-UHFFFAOYSA-N COC1=CC(=O)C(=CC1=O)C1COc2c(C1)ccc(c2)O InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3 2-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione 286.08 100072 BXGC0049307 alpha-COLUBRINE C22H24N2O3 CAPUGADOGHKUQS-JPPAUQSISA-N COc1ccc2c(c1)N1C(=O)C[C@H]3[C@H]4[C@H]1[C@@]12CCN2[C@H]1C[C@H]4C(=CCO3)C2 InChI=1S/C22H24N2O3/c1-26-13-2-3-15-16(8-13)24-19(25)10-17-20-14-9-18-22(15,21(20)24)5-6-23(18)11-12(14)4-7-27-17/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1 (4aR,5aS,8aR,13aS,15aS,15bR)-11-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 364.18 12303796 CHEMBL2164940 BXGC0049308 Bisabola-1,7(14),10-trien-1-ol-4-one C15H22O2 OCULPYOOSGFLRB-DZGCQCFKSA-N CC(=CCCC(=C)[C@@H]1CC(=O)C(=C[C@H]1O)C)C InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,13,15,17H,3,5,7,9H2,1-2,4H3/t13-,15+/m0/s1 (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one 234.16 101234104 BXGC0049309 Shoreaketone C56H42O12 AFXRWPNKZJBQRJ-MSPKLJCZSA-N Oc1ccc(cc1)[C@H]1[C@H](c2cc(O)cc3c2[C@@H](c2cc(O)cc(c2)O)[C@@H](O3)c2ccc(cc2)O)[C@@H]2[C@H]3[C@]41C=CC(=O)C[C@@H]4Oc1c3c([C@@H]3c4c2cc(O)cc4O[C@H]3c2ccc(cc2)O)cc(c1)O InChI=1S/C56H42O12/c57-29-7-1-25(2-8-29)52-49(38-18-35(63)21-41-46(38)45(28-15-33(61)17-34(62)16-28)54(67-41)26-3-9-30(58)10-4-26)50-39-19-36(64)22-42-47(39)51(55(68-42)27-5-11-31(59)12-6-27)40-20-37(65)23-43-48(40)53(50)56(52)14-13-32(60)24-44(56)66-43/h 906.27 12192382 BXGC0049310 Broussoflavonol A C26H26O7 TZNGSVFGJAHTSV-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)c1ccc(c(c1)O)O InChI=1S/C26H26O7/c1-13(2)6-8-16-23-15(10-11-26(3,4)33-23)20(29)19-21(30)25(31-5)22(32-24(16)19)14-7-9-17(27)18(28)12-14/h6-7,9-12,27-29H,8H2,1-5H3 8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 450.17 21676157 BXGC0049311 n.a C15H20O4 DAIIXEWQEXVGNA-ZFDNOKKTSA-N C/C/1=C\CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2 InChI=1S/C15H20O4/c1-8-5-4-6-15(3)13(19-15)12-11(10(16)7-8)9(2)14(17)18-12/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11+,12-,13-,15+/m0/s1 264.14 88590525 BXGC0049312 ficuisoflavone C20H18O6 HUHGGORLMLOUCC-KRWDZBQOSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)C[C@@H](C(O2)(C)C)O InChI=1S/C20H18O6/c1-20(2)17(23)6-11-5-10(3-4-15(11)26-20)13-9-25-16-8-12(21)7-14(22)18(16)19(13)24/h3-5,7-9,17,21-23H,6H2,1-2H3/t17-/m0/s1 5,7-dihydroxy-3-[(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]chromen-4-one 354.11 10546044 CHEMBL459025 BXGC0049313 2-Deacetoxytaxinine J C37H46O10 MIJTXBNFQDJTPL-LDLQPGKCSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](C[C@H](C2)C1(C)C)OC(=O)C)C InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+/t27-,28+,29-,30-,31-,34+,35-,37-/m0/s1 650.31 11944608 BXGC0049314 n.a C14H15N3O5 ITINUQXUQFAVER-ZJUUUORDSA-N OC1=N[C@H](Cc2ccc(c(c2)N(=O)=O)O)C(=O)N2[C@H]1CCC2 InChI=1S/C14H15N3O5/c18-12-4-3-8(7-11(12)17(21)22)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,18H,1-2,5-6H2,(H,15,19)/t9-,10+/m1/s1 305.1 BXGC0049315 Notoptol C21H22O5 WIEGIEBFVOUTDV-OVXNXNIRSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/C/C=C/C(O)(C)C InChI=1S/C21H22O5/c1-14(5-4-10-21(2,3)23)8-11-25-20-15-6-7-19(22)26-18(15)13-17-16(20)9-12-24-17/h4,6-10,12-13,23H,5,11H2,1-3H3/b10-4+,14-8+ 4-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]furo[3,2-g]chromen-7-one 354.15 5320228 BXGC0049316 Lanyuamide II C18H29NO2 FUSIHPXPVQSRQH-RLMPMMINSA-N CCC(=O)CC/C=C\CC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C18H29NO2/c1-4-17(20)13-11-9-7-5-6-8-10-12-14-18(21)19-15-16(2)3/h7-10,12,14,16H,4-6,11,13,15H2,1-3H3,(H,19,21)/b9-7-,10-8+,14-12+ (2E,4E,8Z)-N-(2-methylpropyl)-12-oxotetradeca-2,4,8-trienamide 291.22 5318940 CHEMBL480492 BXGC0049317 AKOS032962439 C24H28O13 MZQXNUBTVLKMLP-JOTDRIJQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)C=Cc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1 524.15 132587051 BXGC0049318 ESCHWEILENOL A C20H10O11 LGMNKSBINQXDAI-UHFFFAOYSA-N Oc1ccc(c(c1O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O InChI=1S/C20H10O11/c21-7-1-2-9(15(25)13(7)23)29-10-4-6-12-11-5(19(27)31-18(12)16(10)26)3-8(22)14(24)17(11)30-20(6)28/h1-4,21-26H 426.02 10410181 CHEMBL472022 BXGC0049319 Cycloclausenamide C18H17NO2 QVGJMLNUOQHRAS-VVLHAWIVSA-N O=C1N(C)[C@@H]2[C@@H]([C@H]1O[C@H]2c1ccccc1)c1ccccc1 InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3/t14-,15+,16-,17+/m0/s1 (1R,4R,6S,7S)-2-methyl-6,7-diphenyl-5-oxa-2-azabicyclo[2.2.1]heptan-3-one 279.13 11185072 BXGC0049320 3-methylvaleric acid C6H12O2 IGIDLTISMCAULB-UHFFFAOYSA-N CC(CC)CC(=O)O InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) 3-methylpentanoic acid 116.08 7755 CHEMBL1789215 BXGC0049321 bornyl acetate C12H20O2 KGEKLUUHTZCSIP-SQLBVSGCSA-N CC(=O)O[C@@H]1CC2C(C1(C)CC2)(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1 [(3R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 196.15 442460 BXGC0049322 ERYCIBOSIDE A C30H34O17 JEBMZDDYGBNXKA-VMTFMPDUSA-N COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)COC(=O)c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(31)45-15(13)9-17(16)46-28-25(35)24(34)23(33)20(47-28)10-42-29-26(36)30(38,12-44-29)11-43-27(37)14-7-18(40-2)22(32)19(8-14)41-3/h4-9,20,23-26,28-29,32-36,38H,10-12H2,1-3H3/t20-,23-,24+,25-,26+,28-,29-,30-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 666.18 46184809 CHEMBL1076758 BXGC0049323 n.a C30H22O10 BYBKYSAHKVMKNH-UDJVMPNMSA-N Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc1c2[C@]2(Oc3c(C2=O)c(O)cc(c3)O)[C@@H](O1)c1ccc(cc1)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)30(29(38-23)14-3-7-16(32)8-4-14)28(37)24-20(35)9-17(33)10-22(24)40-30/h1-10,12,21,26,29,31-36H,11H2/t21-,26+,29-,30+/m0/s1 (2S,2'R,3'S,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one 542.12 BXGC0049324 5-Dimethyl(isopropyl)silyloxytridecane C15H26O RHCTXHCNRLCYBN-LDKNCKFKSA-N C/C/1=C\CC[C@](C)(O)/C=C/[C@@H](CC1)C(C)C InChI=1S/C15H26O/c1-12(2)14-8-7-13(3)6-5-10-15(4,16)11-9-14/h6,9,11-12,14,16H,5,7-8,10H2,1-4H3/b11-9+,13-6+/t14-,15+/m1/s1 (1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol 222.2 11148775 CHEMBL463044 BXGC0049325 vitamin K2 C31H40O2 DKHGMERMDICWDU-IFQAVNAMSA-N C/C(=C\CC/C(=C\CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20- 2-methyl-3-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione 444.3 13728967 BXGC0049326 Caesalpinin P C24H32O6 JOJBHDMLFDFDDO-JLTPAFMDSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1CC2)O)(C)C InChI=1S/C24H32O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10,16,18,20-21,27H,1,7,9,11-12H2,2-6H3/t16-,18-,20-,21-,23-,24+/m0/s1 [(1R,2S,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate 416.22 11654598 BXGC0049327 n.a C21H30O4 JSKOGQSOLMLOJZ-FPHIRRGYSA-N COC(=O)C1=C[C@H](O)C[C@@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CCc1cocc1)C InChI=1S/C21H30O4/c1-14-5-8-21(3)17(19(23)24-4)11-16(22)12-18(21)20(14,2)9-6-15-7-10-25-13-15/h7,10-11,13-14,16,18,22H,5-6,8-9,12H2,1-4H3/t14-,16+,18+,20-,21+/m1/s1 346.21 BXGC0049328 n.a C33H28O17 POUWJMQLFDEGQD-QLDMDJHISA-N Oc1ccc(cc1)C(=O)OC[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)32(46)48-11-22-27(43)29(45)31(50-33(47)14-8-20(39)26(42)21(40)9-14)30(49-22)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2/t22-,27-,29-,30-,31+/m0/s1 696.13 BXGC0049329 (-)-.beta.-acoradiene C15H24 DVBSKQAFCDJNSL-RRFJBIMHSA-N CC1=CC[C@@]2(CC1)[C@@H](C)CC[C@@H]2C(=C)C InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m0/s1 (1S,4R,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene 204.19 91751401 BXGC0049330 POLYGONATOSIDE D C45H72O18 GJLJBRRNGJSLJS-AAYAUBGESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C45H72O18/c1-19-30-27(63-45(19)12-7-21(18-57-45)17-56-40-36(53)34(51)32(49)28(15-46)60-40)14-26-24-6-5-22-13-23(8-10-43(22,3)25(24)9-11-44(26,30)4)59-42-38(55)35(52)39(29(16-47)61-42)62-41-37(54)33(50)31(48)20(2)58-41/h5,19-21,23-42,46-55H,6-18H2 900.47 11274536 CHEMBL506879 BXGC0049331 Hericenone H C36H52O6 HVMVIRXXMJIEDQ-XVTLYKPTSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cc(OC)c2c(c1C=O)OC(CC2)(C)CC(=O)C=C(C)C InChI=1S/C36H52O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(39)41-33-25-32(40-5)30-22-23-36(4,26-29(38)24-28(2)3)42-35(30)31(33)27-37/h10-11,13-14,24-25,27H,6-9,12,15-23,26H2,1-5H3/b11-10-,14-13- [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl] (9Z,12Z)-octadeca-9,12-dienoate 580.38 5318024 BXGC0049332 angeloylzygadenine C32H49NO8 VZBCOPRNVQLISP-RHOBIVGRSA-N C/C=C(\C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@H]2[C@@]([C@@H]1CC3)(O)[C@@H](O)[C@@H]([C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)C)/C InChI=1S/C32H49NO8/c1-6-17(3)27(36)40-23-11-12-28(4)20-8-9-21-30(28,41-32(20,23)39)13-19-18-15-33-14-16(2)7-10-22(33)29(5,37)24(18)25(34)26(35)31(19,21)38/h6,16,18-26,34-35,37-39H,7-15H2,1-5H3/b17-6-/t16-,18-,19-,20-,21+,22-,23-,24+,25+,26-,28-,29+,30+,31 575.35 102093836 BXGC0049333 2-(3,4-dihydroxyphenyl)-ethyl-O-alpha-L-rhamnopyranosyl-(1- 2)-4-O-E-caffeoyl-beta-D-glucopyranoside C29H36O15 NFBNGFRFMOYOCE-WBQNLKOCSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)28(41-13)44-27-25(39)26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1 [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 46883312 CHEMBL1077924 BXGC0049334 Smeathxanthone A C23H24O6 TWEXJIOSYZXWGT-NTUHNPAUSA-N C/C(=C\Cc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1O)/CCC=C(C)C InChI=1S/C23H24O6/c1-12(2)5-4-6-13(3)7-8-14-17(26)11-18-20(21(14)27)22(28)19-15(24)9-10-16(25)23(19)29-18/h5,7,9-11,24-27H,4,6,8H2,1-3H3/b13-7+ 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxyxanthen-9-one 396.16 11509473 50325675 CHEMBL480158 BXGC0049335 Abyssinone-Iv-4'-O-Methyl Ether C26H30O4 UOOVGAFDYLDFRW-DEOSSOPVSA-N COc1c(CC=C(C)C)cc(cc1CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2)O InChI=1S/C26H30O4/c1-16(2)6-8-18-12-20(13-19(26(18)29-5)9-7-17(3)4)24-15-23(28)22-11-10-21(27)14-25(22)30-24/h6-7,10-14,24,27H,8-9,15H2,1-5H3/t24-/m0/s1 (2S)-7-hydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 406.21 11995580 50241797 CHEMBL470452 BXGC0049336 diisopropyl methylphosphonate C7H17O3P WOAFDHWYKSOANX-UHFFFAOYSA-N CC(OP(=O)(OC(C)C)C)C InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3 2-[methyl(propan-2-yloxy)phosphoryl]oxypropane 180.09 3073 DB02127 DII CHEMBL1232236 BXGC0049337 3alpha-[(beta-D-Glucopyranosyl)oxy]lup-20(29)-en-28-oic acid C36H58O8 KYLRIJXQHYZEKW-SKDWPDGOSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O8/c1-19(2)20-10-15-36(31(41)42)17-16-34(6)21(26(20)36)8-9-24-33(5)13-12-25(32(3,4)23(33)11-14-35(24,34)7)44-30-29(40)28(39)27(38)22(18-37)43-30/h20-30,37-40H,1,8-18H2,2-7H3,(H,41,42)/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+,30-,33-,34+,35+ (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 618.41 14466880 BXGC0049338 n.a C33H40O4 OYNMUDDKDVFETN-NPBNBAQUSA-N CC(=CC[C@@]12C[C@@]3(C)[C@@H](C[C@@]4(C1=O)[C@]3([C@@]1(C2=O)C(=O)c2ccccc2C([C@H]1C4)(C)C)O)CC=C(C)C)C InChI=1S/C33H40O4/c1-19(2)12-13-21-16-31-17-24-28(5,6)23-11-9-8-10-22(23)25(34)32(24)27(36)30(26(31)35,15-14-20(3)4)18-29(21,7)33(31,32)37/h8-12,14,21,24,37H,13,15-18H2,1-7H3/t21-,24-,29+,30-,31-,32-,33-/m1/s1 500.29 139093225 BXGC0049339 Normorphine C16H17NO3 ONBWJWYUHXVEJS-WYCAWQEYSA-N O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2NCC3)ccc1O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10-,12-,15-,16-/m0/s1 (4S,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 271.12 443403 BXGC0049340 20Alpha-Hydroxytingenone C28H36O4 LLINHWDEBZOLGN-UNQYGWCUSA-N O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@](C)(O)C(=O)C3)C)C)C(=C1O)C InChI=1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28+/m1/s1 (6aS,6bS,8aS,11S,12aR,14aR)-3,11-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picene-2,10-dione 436.26 10717799 CHEMBL1651342 BXGC0049341 1,5-Decadiyne C10H14 IWIDILFDSIIOSB-UHFFFAOYSA-N CCCCC#CCCC#C InChI=1S/C10H14/c1-3-5-7-9-10-8-6-4-2/h1H,4-8H2,2H3 deca-1,5-diyne 134.11 104660 BXGC0049342 1,4,7-Tridecatriene C13H22 BCEQUJFGDSSSKU-JCSVKFCRSA-N CCCCC/C=C/C/C=C/CC=C InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,7,9,12-13H,1,4-6,8,10-11H2,2H3/b9-7+,13-12+ (4E,7E)-trideca-1,4,7-triene 178.17 5322027 BXGC0049343 3Alpha-Hydroxyurs-12-En-28-Oic Acid C30H48O3 WCGUUGGRBIKTOS-XHINXETDSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 456.36 7163177 50346612 CHEMBL491715 BXGC0049344 2-(4-Hydroxybenzeoyl)-3-[(E)-1-(4-Hydroxyphenyl)Methylidene]Succinic Acid C18H14O7 TUOXWFIJOOGTSU-AAWPKVBNSA-N Oc1ccc(cc1)/C=C(\[C@H](C(=O)c1ccc(cc1)O)C(=O)O)/C(=O)O InChI=1S/C18H14O7/c19-12-5-1-10(2-6-12)9-14(17(22)23)15(18(24)25)16(21)11-3-7-13(20)8-4-11/h1-9,15,19-20H,(H,22,23)(H,24,25)/b14-9+/t15-/m1/s1 (2R,3E)-2-(4-hydroxybenzoyl)-3-[(4-hydroxyphenyl)methylidene]butanedioic acid 342.07 11336803 CHEMBL458257 BXGC0049345 n.a C15H28O3 ILKOUNVJNNDKIK-FMKNKJFCSA-N C[C@@H]1CC[C@H]([C@]2([C@@]1(O)C[C@H](CC2)C(O)(C)C)C)O InChI=1S/C15H28O3/c1-10-5-6-12(16)14(4)8-7-11(13(2,3)17)9-15(10,14)18/h10-12,16-18H,5-9H2,1-4H3/t10-,11+,12-,14+,15-/m1/s1 (1R,4R,4aR,6S,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a-diol 256.2 16681228 BXGC0049346 Rotungenic Acid C30H48O5 YLHQFGOOMKJFLP-VNUPIYKRSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26-,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 12315077 50253053 CHEMBL493908 BXGC0049347 n.a C34H46O16 WMXYOLGXTPAQMO-NAZMXBABSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)\C)CO4)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)7-20(38)48-26-28-33-11-45-34(28,50-15(5)36)29(43)24(42)27(33)32(6)9-17(37)25(14(4)16(32)8-19(33)47-30(26)44)49-31-23(41)22(40)21(39)18(10-35)46-31/h7,12,16,18-19,21-24,26-29,31,35,39-43H,8-11H2,1-6H3/b13-7+/t16-,18+,19+,21+ 710.28 BXGC0049348 yibeinoside A C33H53NO7 KZQBVJMJOSOUQU-UHFFFAOYSA-N OCC1OC(OC2CCC3C(C2)(C)C2CC4C(C2CC3=O)CCC2C4CN3CC(C)CCC3C2C)C(C(C1O)O)O InChI=1S/C33H53NO7/c1-16-4-9-26-17(2)19-6-7-20-21(23(19)14-34(26)13-16)10-25-22(20)11-27(36)24-8-5-18(12-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3 575.38 127203 BXGC0049349 4'-O-Methylglabridin C21H22O4 ZZAIPFIGEGQNHP-AWEZNQCLSA-N COc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3/t14-/m0/s1 2-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-5-methoxyphenol 338.15 9927807 CHEMBL511536 BXGC0049350 n.a C30H42O11 WNZADBUCPRQCCO-JLJPVNTMSA-N CC(=O)O[C@H]1[C@H]2[C@@](C)([C@@H](OC(=O)C)C[C@H]([C@]32OC3)OC(=O)C)[C@@H](OC(=O)C)[C@@H](C2=C(CC[C@@H]1C2(C)C)C)OC(=O)C InChI=1S/C30H42O11/c1-14-10-11-20-24(39-17(4)33)26-29(9,21(37-15(2)31)12-22(38-16(3)32)30(26)13-36-30)27(41-19(6)35)25(40-18(5)34)23(14)28(20,7)8/h20-22,24-27H,10-13H2,1-9H3/t20-,21-,22+,24+,25+,26-,27-,29+,30+/m0/s1 578.27 BXGC0049351 (?)-Isocaryachine-N-oxide B C19H19NO5 WKFUCDKSFITCAL-AVYPCKFXSA-N COc1cc2c(cc1O)C[C@@H]1N(=O)([C@H]2Cc2c1cc1c(c2)OCO1)C InChI=1S/C19H19NO5/c1-20(22)14-3-10-5-16(21)17(23-2)7-12(10)15(20)4-11-6-18-19(8-13(11)14)25-9-24-18/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-,20-/m0/s1 341.13 102304441 BXGC0049352 (3R)-3alpha-Methyl-5alpha,12,14-trihydroxy-3,4,5,6,7,8,9,10-octahydro-1H-2-benzooxacyclododecin-1-one C16H22O5 PQJJJIPGQCKGDU-ZYHUDNBSSA-N O[C@@H]1CCCCCc2c(C(=O)O[C@@H](C1)C)c(O)cc(c2)O InChI=1S/C16H22O5/c1-10-7-12(17)6-4-2-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3/t10-,12-/m1/s1 (7R,9R)-7,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 294.15 46896124 BXGC0049353 Centaurepensin C19H24Cl2O7 NUVAJKJDTZTFLK-ONCJGSTBSA-N ClC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)[C@@](CCl)(O)C InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19+/m0/s1 [(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate 434.09 14021487 CHEMBL272221 BXGC0049354 Sanggenon N C25H26O6 PCZZLTRWCMPYNK-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)ccc(c2O)C1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)7-6-16(24(17)29)21-13-19(28)23-18(27)11-15(26)12-22(23)30-21/h5-8,10-12,21,26-27,29H,4,9,13H2,1-3H3 5,7-dihydroxy-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one 422.17 42608044 BXGC0049355 n.a C47H68O16 MZRAFZQAPHIUDA-WFUXSPRWSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C47H68O16/c1-24-39(51)33(56-7)22-38(57-24)63-41-26(3)59-37(21-32(41)50)62-40-25(2)58-36(20-31(40)49)60-30-14-15-43(5)29(19-30)13-16-46(54)34(43)23-35(61-42(52)28-11-9-8-10-12-28)44(6)45(53,27(4)48)17-18-47(44,46)55/h8-13,24-26,30-41,49-51,53-55H, [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,1 888.45 101841583 BXGC0049356 Dactylorhin E C27H40O16 ZGNUJHGCJSHIQU-JOOANJHQSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)/t15-,16-,18-,19-,20+,21+,22-,23-,24-,25+,27-/m1/s1 (3R)-5-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid 620.23 10555851 BXGC0049357 (+)-Bruguierol C C12H14O3 NPBAXCRDRPTPBM-SKDRFNHKSA-N Oc1cc2C[C@H]3CC[C@@](c2c(c1)O)(O3)C InChI=1S/C12H14O3/c1-12-3-2-9(15-12)5-7-4-8(13)6-10(14)11(7)12/h4,6,9,13-14H,2-3,5H2,1H3/t9-,12+/m1/s1 206.09 17752611 BXGC0049358 Bisdemethoxycurcumin C19H16O4 PREBVFJICNPEKM-YDWXAUTNSA-N O=C(CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione 308.1 5315472 CHEMBL105350 BXGC0049359 Lutein C40H56O2 KBPHJBAIARWVSC-NSIPBSJQSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-/m (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.43 448437 LUT BXGC0049360 n.a C30H50O3 UMTABACRBSGXGK-ZMDDJYQSSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C[C@H]([C@@H]1OC1(C)C)O InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20+,22+,23-,24-,25-,28+,29-,30+/m0/s1 458.38 BXGC0049361 n.a C33H47NO8 FMMJXXGCEYKVKQ-NWPPUUMPSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccc(cc2)OC)[C@H](C1)OC)O)OC InChI=1S/C33H47NO8/c1-7-34-16-31(17-37-2)13-12-23(40-5)33-21-14-20-22(39-4)15-32(36,25(29(33)34)27(41-6)28(31)33)24(21)26(20)42-30(35)18-8-10-19(38-3)11-9-18/h8-11,20-29,36H,7,12-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27+,28-,29-,31+,32-,33+/m1/s1 585.33 BXGC0049362 n.a C33H52O13S POBFDYXOVWMQBT-JISVVJIMSA-M OC[C@H]1O[C@@H](OCC(=C)CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)OS(=O)(=O)[O-])C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H52O13S/c1-16(15-43-30-29(38)28(37)27(36)24(14-34)44-30)7-10-33(39)17(2)26-23(45-33)13-22-20-6-5-18-11-19(35)12-25(46-47(40,41)42)32(18,4)21(20)8-9-31(22,26)3/h5,17,19-30,34-39H,1,6-15H2,2-4H3,(H,40,41,42)/p-1/t17-,19+,20+,21-,22-,23-,24+,25+, 687.31 BXGC0049363 Herbacin C21H20O12 WWEKCPWUOZWBRI-USXYKIIOSA-N OC[C@@H]1O[C@H](Oc2c(O)cc(c3c2oc(c2ccc(cc2)O)c(c3=O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-11-13(26)15(28)17(30)21(31-11)33-19-10(25)5-9(24)12-14(27)16(29)18(32-20(12)19)7-1-3-8(23)4-2-7/h1-5,11,13,15,17,21-26,28-30H,6H2/t11-,13-,15+,17-,21+/m0/s1 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 5748571 BXGC0049364 (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2 C57H92O24 YNKOIEVBHIOICA-HNILGTAMSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C57H92O24/c1-24-43(79-49-45(35(62)28(60)21-72-49)81-50-44(34(61)27(59)22-73-50)80-46-40(67)37(64)30(23-74-46)77-48-41(68)38(65)36(63)29(20-58)76-48)39(66)42(69)47(75-24)78-33-12-13-54(6)31(53(33,4)5)11-14-56(8)32(54)10-9-25-26-19-52(2,3)15-17-57( (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2 1160.6 5315961 BXGC0049365 filicinic acid C8H10O3 ZAQQZMZXYOTJAB-UHFFFAOYSA-N OC1=CC(=O)C(C(=C1)O)(C)C InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4,9-10H,1-2H3 3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one 154.06 550690 BXGC0049366 n.a C22H28N2O12 ZKEDMBZVTNWHFA-FOMFKUNXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([C@H]3[C@H]2c2cc4OCOc4cc2C(=N3)O)O)[C@@H]([C@H]([C@@H]1O)O)N=C(O)C InChI=1S/C22H28N2O12/c1-6(26)23-14-17(29)15(27)11(4-25)35-22(14)36-20-12-7-2-9-10(34-5-33-9)3-8(7)21(32)24-13(12)16(28)18(30)19(20)31/h2-3,11-20,22,25,27-31H,4-5H2,1H3,(H,23,26)(H,24,32)/t11-,12-,13-,14-,15-,16+,17-,18+,19-,20-,22+/m1/s1 512.16 BXGC0049367 n.a C20H24O4 JCWJBKPXVPKYIZ-ISJOWMGUSA-N O=C1C=C(C)[C@@]23[C@H](C1)[C@@](CCc1cocc1)([C@@H](CC2)C)C(=O)OC3 InChI=1S/C20H24O4/c1-13-3-6-19-12-24-18(22)20(13,7-4-15-5-8-23-11-15)17(19)10-16(21)9-14(19)2/h5,8-9,11,13,17H,3-4,6-7,10,12H2,1-2H3/t13-,17+,19-,20-/m1/s1 328.17 10969517 BXGC0049368 Catechin Gallate C22H18O10 LSHVYAFMTMFKBA-PZJWPPBQSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1 [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 442.09 5276454 XEG CHEMBL483083 BXGC0049369 Tetrodotoxin C11H17N3O8 CFMYXEVWODSLAX-QOZOJKKESA-N OC[C@@]1(O)[C@H]2O[C@]3(O[C@@H]1[C@H]1[C@@]([C@@H]2O)([C@@H]3O)NC(=N)N[C@@H]1O)O InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 319.1 11174599 9SR 50344821 CHEMBL507974 BXGC0049370 Curcolone C15H18O3 PFIXJSCFTAVWBW-UHFFFAOYSA-N CC1=C2C(=O)c3c(CC2(C(CC1)O)C)occ3C InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)6-10-12(9(2)7-18-10)14(17)13(8)15/h7,11,16H,4-6H2,1-3H3 8-hydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydrobenzo[f][1]benzofuran-4-one 246.13 5316208 BXGC0049371 Coronaric acid C18H32O3 FBUKMFOXMZRGRB-YFHOEESVSA-N CCCCC/C=C\CC1OC1CCCCCCCC(=O)O InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7- 8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoic acid 296.24 6246154 CHEMBL1903868 BXGC0049372 2-ethylhex-2-en-1-al C8H14O PYLMCYQHBRSDND-SOFGYWHQSA-N CCC/C=C(/C=O)\CC InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+ (E)-2-ethylhex-2-enal 126.1 5354264 BXGC0049373 n.a C46H64N8O10 UQSINWJOXDSXPH-XHECVERBSA-N CC[C@H]([C@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H]2CCCN2C(=O)CN=C([C@H](N=C([C@H]([C@H](N=C([C@H]2N(C1=O)CCC2)O)C[C@@H](CCCc1ccccc1)O)O)O)CCC(=N)O)O)C InChI=1S/C46H64N8O10/c1-3-28(2)39-46(64)54-24-12-20-36(54)44(62)50-33(26-31(55)18-10-17-29-13-6-4-7-14-29)40(58)45(63)49-32(21-22-37(47)56)41(59)48-27-38(57)53-23-11-19-35(53)43(61)51-34(42(60)52-39)25-30-15-8-5-9-16-30/h4-9,13-16,28,31-36,39-40,55,58H,3, 888.47 10724374 BXGC0049374 Meldenin C27H36O5 YFUNBQADJMJQLI-UPQHSBKYSA-N CC(=O)OC1C(O)C2C([C@@]3(C1C(C)(C)C(=O)CC3)C)CCC1(C2=CCC1c1ccoc1)C InChI=1S/C27H36O5/c1-15(28)32-23-22(30)21-18-7-6-17(16-10-13-31-14-16)26(18,4)11-8-19(21)27(5)12-9-20(29)25(2,3)24(23)27/h7,10,13-14,17,19,21-24,30H,6,8-9,11-12H2,1-5H3/t17?,19?,21?,22?,23?,24?,26?,27-/m1/s1 [(10R)-17-(furan-3-yl)-7-hydroxy-4,4,10,13-tetramethyl-3-oxo-2,5,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate 440.26 5319336 BXGC0049375 Japonicumin A C30H50O4 ABXKHFPUFPNTMF-KDISCCLSSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C InChI=1S/C30H50O4/c1-26(2)20-8-7-18-16-27(3)12-9-21-28(4,13-11-24(34)30(21,6)17-31)22(27)15-19(32)25(18)29(20,5)14-10-23(26)33/h7,19-25,31-34H,8-17H2,1-6H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m1/s1 474.37 16080349 BXGC0049376 Fallaxose D C52H62O28 WCHQJKJRIOEJFN-KNRJIOGVSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H62O28/c1-24(57)71-44-38(63)32(20-54)73-50(42(44)67)76-45-43(75-36(61)17-12-26-10-15-29(59)30(18-26)69-2)34(22-56)74-51(46(45)77-49-41(66)40(65)37(62)31(19-53)72-49)80-52(23-70-35(60)16-11-25-8-13-28(58)14-9-25)47(39(64)33(21-55)79-52)78-48(68 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan- 1134.34 6325174 BXGC0049377 Methyl-24-hydroxyglycyrrhetate C31H48O5 XUYKSQAOCYIBAB-YRCFHROASA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)C3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H]([C@]1(C)CO)O)C InChI=1S/C31H48O5/c1-26-12-13-27(2,25(35)36-7)17-20(26)19-16-21(33)24-28(3)10-9-23(34)29(4,18-32)22(28)8-11-31(24,6)30(19,5)15-14-26/h16,20,22-24,32,34H,8-15,17-18H2,1-7H3/t20-,22?,23-,24?,26+,27-,28-,29+,30?,31+/m0/s1 methyl (2S,4aS,6bR,9S,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate 500.35 5319681 BXGC0049378 (+)-Dill ether C10H16O KBPPPUZMFQKLNP-IVZWLZJFSA-N CC1=C[C@@H]2[C@H](CC1)[C@H](CO2)C InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m0/s1 (3R,3aR,7aS)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran 152.12 12125546 BXGC0049379 Lotoideside B C47H80O17 IYQJEPUFZYQJEU-YKVGGKCISA-N OC[C@H]1O[C@@H](OC([C@H]2CC[C@]3([C@H]2[C@@H](O)C[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)C[C@H](O)[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-20-30(52)34(56)37(63-39-35(57)31(53)24(51)19-59-39)41(60-20)62-28-13-15-45(7)27-11-10-26-44(6)14-12-21(43(4,5)64-40-36(58)33(55)32(54)25(18-48)61-40)29(44)22(49)16-46(26,8)47(27,9)17-23(50)38(45)42(28,2)3/h20-41,48-58H,10-19H2,1-9H3/ (2S,3R,4S,5S,6R)-2-[2-[(3S,3aS,4S,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,7-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,1 916.54 102465335 BXGC0049380 n.a C16H22O7 VADSVXSGIFBZLI-DGADGQDISA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13+,14-,15+,16-/m1/s1 326.14 BXGC0049381 (+)-Himachala-2,4-diene C15H24 JMGZKUMTFGHNRS-CHWSQXEVSA-N CC1=CC[C@H]2C(=C1)C(C)(C)CCC[C@H]2C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-/m1/s1 (9R,9aR)-3,5,5,9-tetramethyl-1,6,7,8,9,9a-hexahydrobenzo[7]annulene 204.19 12993379 BXGC0049382 quadranoside III C36H58O11 FZEKJLLBSCAOPU-ZIFCEQGUSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@@](C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(17-38)10-12-36(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(40)28(44)33(3,18-39)23(32)8-9-35(24,34)5/h6,20-29,37-44H,7-18H2,1-5H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,31+,32-,33-,34+ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 10327092 CHEMBL507590 BXGC0049383 n.a C29H38O6 YWDQSLLBRGADIX-NFGIMHRHSA-N COC(=O)C[C@@H](CC[C@@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@H]2[C@@]3([C@@H]1CCC=C3C(=O)O2)C)C InChI=1S/C29H38O6/c1-19(15-25(30)33-4)13-14-28(2)21(18-34-26(31)16-20-9-6-5-7-10-20)17-24-29(3)22(27(32)35-24)11-8-12-23(28)29/h5-7,9-11,19,21,23-24H,8,12-18H2,1-4H3/t19-,21+,23-,24+,28+,29+/m1/s1 482.27 BXGC0049384 15alpha-hydroxyfriedelan-3-one C30H50O2 MYVWXXMGILJAQC-ZHGVIFCFSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)[C@@H](O)C[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)15-16-29(7)23-17-25(2,3)13-14-26(23,4)18-24(32)30(22,29)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24-,26+,27+,28-,29-,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,7S,8aR,12aR,14aS,14bS)-7-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 442.38 15038301 50242235 CHEMBL514442 BXGC0049385 Methyl 16-doxylstearate C23H44NO4 XVQIOHOXFFTSLD-UHFFFAOYSA-N COC(=O)CCCCCCCCCCCCCCC1(CC)OCC(N1[O])(C)C InChI=1S/C23H44NO4/c1-5-23(24(26)22(2,3)20-28-23)19-17-15-13-11-9-7-6-8-10-12-14-16-18-21(25)27-4/h5-20H2,1-4H3 methyl 15-(2-ethyl-3-$l^{1}-oxidanyl-4,4-dimethyl-1,3-oxazolidin-2-yl)pentadecanoate 399.33 2724322 BXGC0049386 tamarixone C30H48O2 SKTKWKQBCTYFMA-LOMYOCKRSA-N OC[C@]12CC[C@@H]3C([C@H]2[C@H]([C@@H](C(=C)C1)C)C)CC[C@H]1[C@@]3(C)CCC2[C@]1(C)CCC(=O)C2(C)C InChI=1S/C30H48O2/c1-18-16-30(17-31)15-10-22-21(26(30)20(3)19(18)2)8-9-24-28(22,6)13-11-23-27(4,5)25(32)12-14-29(23,24)7/h19-24,26,31H,1,8-17H2,2-7H3/t19-,20+,21?,22-,23?,24+,26-,28+,29+,30+/m1/s1 (6aS,6bR,8aR,11S,12S,12aR,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,11,12,14b-hexamethyl-10-methylidene-1,2,4a,5,6,6a,6b,7,8,9,11,12,12a,13,14,14a-hexadecahydropicen-3-one 440.37 195317 BXGC0049387 cimigol C30H48O5 CNBHUROFMYCHGI-ONYLVBOWSA-N C[C@@H]1C[C@H]2OC3(C1[C@@]1(C)CCC45[C@H]([C@@]1([C@@H]3O)C)CCC1C5(C4)CC[C@@H](C1(C)C)O)O[C@H]2C(O)(C)C InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18?,19+,20+,21?,22-,23+,26-,27-,28?,29?,30?/m1/s1 488.35 6453550 BXGC0049388 bacopaside III C41H66O16S JZAZJIXVJNAOQD-HYXREVLBSA-N CC(=C[C@@H]1CO[C@@]23[C@H]([C@@]1(C)O)[C@H]1CC[C@H]4[C@@]([C@@]1(C3)CO2)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)C InChI=1S/C41H66O16S/c1-20(2)14-21-15-52-41-18-40(19-53-41)22(33(41)39(21,7)47)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)56-34-31(46)32(23(42)16-51-34)57-35-30(45)29(44)28(43)24(55-35)17-54-58(48,49)50/h14,21-35,42-47H,8-13,15-19H2,1-7H3,(H,48,49, 846.41 15922618 BXGC0049389 t-Crotonin C19H24O4 SRNFODIJXVPXHO-WMPGWZIXSA-N O=C1C[C@@H](C)[C@H]2[C@H](C1)[C@@]1(C[C@@H](OC1=O)c1cocc1)[C@@H](CC2)C InChI=1S/C19H24O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-6,10-12,15-17H,3-4,7-9H2,1-2H3/t11-,12-,15+,16+,17-,19-/m1/s1 (4R,4aS,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,3,4,4a,5,6,7,8a-octahydronaphthalene-8,3'-oxolane]-2,2'-dione 316.17 10041455 BXGC0049390 Scheffoleoside D C48H76O19 LEXLFIULVWKBPT-ZOGDPUPDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@H]([C@@]5(C)C(=O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H76O19/c1-21-29(51)31(53)34(56)39(63-21)66-37-24(19-49)64-38(36(58)33(37)55)62-20-25-30(52)32(54)35(57)40(65-25)67-42(61)48-16-14-43(2,3)18-23(48)22-8-9-26-44(4)12-11-28(50)47(7,41(59)60)27(44)10-13-46(26,6)45(22,5)15-17-48/h8,21,23-40,49-58H, (3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,1 956.5 101675598 BXGC0049391 Betadex C42H70O35 WHGYBXFWUBPSRW-FOUAGVGXSA-N OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58 1134.37 444041 DB03995 BCD 11 CHEMBL415690 BXGC0049392 casuarictin C41H28O26 SWRFKGRMQVLMKA-GZUHAFLJSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H 936.09 50990634 BXGC0049393 n.a C30H46O4 FRBHXYYJMYBCSK-KCTMBPGNSA-N OC[C@]1(C)C(=O)CC[C@]2(C1CC[C@@]1(C2CCC2[C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)C(=O)O)C)C InChI=1S/C30H46O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-22,24,31H,1,7-17H2,2-6H3,(H,33,34)/t19-,20?,21?,22?,24?,26-,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,8R,11aR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 470.34 11155643 BXGC0049394 n.a C21H20O6 NPQWZAAWZLVQIZ-UHFFFAOYSA-N COc1cc2oc(=O)c(cc2c(c1CC=C(C)C)O)c1ccc(cc1O)O InChI=1S/C21H20O6/c1-11(2)4-6-14-18(26-3)10-19-16(20(14)24)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3 368.13 BXGC0049395 Palatinose C12H22O11 PVXPPJIGRGXGCY-SMVKOOAFSA-N OCC1O[C@H](OC[C@H]2O[C@@](C([C@H]2O)O)(O)CO)C([C@@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4?,5-,6-,7+,8-,9?,10?,11+,12+/m1/s1 (3S,4R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol 342.12 24802445 BXGC0049396 n.a C11H14O6 QJWLBLCJYZLCLM-SSDOTTSWSA-N OC[C@H](C(=O)c1cc(OC)c(c(c1)OC)O)O InChI=1S/C11H14O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,12-13,15H,5H2,1-2H3/t7-/m1/s1 (2R)-2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one 242.08 86311182 BXGC0049397 Olvanil C26H43NO3 OPZKBPQVWDSATI-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCCCC(=NCc1ccc(c(c1)OC)O)O InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h10-11,19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)/b11-10- (Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide 417.32 5311093 20460 CHEMBL76903 BXGC0049398 2,4,6-Heptatrienamide, N-(2-methylpropyl)-7-(2-thienyl)-, (E,E,E)- C15H19NOS HGIRIKHYYMPDAG-UHFFFAOYSA-N CC(CN=C(C=CC=CC=Cc1cccs1)O)C InChI=1S/C15H19NOS/c1-13(2)12-16-15(17)10-6-4-3-5-8-14-9-7-11-18-14/h3-11,13H,12H2,1-2H3,(H,16,17) N-(2-methylpropyl)-7-thiophen-2-ylhepta-2,4,6-trienamide 261.12 71365555 BXGC0049399 n.a C18H22O4 CWLFOPKCKPBCLF-VOTSOKGWSA-N CC(=O)c1cc(/C=C/C(O)(C)C)c2c(c1)cc(o2)C(O)(C)C InChI=1S/C18H22O4/c1-11(19)13-8-12(6-7-17(2,3)20)16-14(9-13)10-15(22-16)18(4,5)21/h6-10,20-21H,1-5H3/b7-6+ 302.15 BXGC0049400 3beta-[(2-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]oleana-11,13(18)-diene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C60H96O26 NZVVBUNHUDYFOK-GWBULXNQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(CC4=C4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3C=C4)(C)CC[C@@H](C5(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O InChI=1S/C60H96O26/c1-24-34(63)38(67)43(72)50(78-24)84-47-29(22-62)81-49(46(75)42(47)71)77-23-30-37(66)40(69)45(74)52(82-30)86-54(76)60-18-16-55(3,4)20-27(60)26-10-11-32-57(7)14-13-33(56(5,6)31(57)12-15-59(32,9)58(26,8)17-19-60)83-53-48(41(70)36(65)28(21- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxyme 1232.62 102271937 BXGC0049401 n.a C31H52O2 IAGDVCDPQLXACO-VHZLPNKGSA-N COC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]13[C@H]2CC[C@@H]2[C@@]3(C1)CC[C@@H](C2(C)C)O)C)C)(C)C InChI=1S/C31H52O2/c1-21(10-9-15-26(2,3)33-8)22-13-16-29(7)24-12-11-23-27(4,5)25(32)14-17-30(23)20-31(24,30)19-18-28(22,29)6/h9,15,21-25,32H,10-14,16-20H2,1-8H3/b15-9+/t21-,22-,23+,24+,25+,28-,29+,30+,31-/m1/s1 456.4 BXGC0049402 Decyl 2-Methylprop-2-Enoate C14H26O2 GTBGXKPAKVYEKJ-UHFFFAOYSA-N CCCCCCCCCCOC(=O)C(=C)C InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h2,4-12H2,1,3H3 decyl 2-methylprop-2-enoate 226.19 18510 CHEMBL1578928 BXGC0049403 Solanigroside P C39H63NO12 JHAIQWBBBGOZOI-GMOCHUONSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C39H63NO12/c1-17-8-11-39(40-15-17)18(2)28-25(52-39)13-24-22-7-6-20-12-21(9-10-37(20,4)23(22)14-27(42)38(24,28)5)49-36-33(47)31(45)34(26(16-41)50-36)51-35-32(46)30(44)29(43)19(3)48-35/h6,17-19,21-36,40-47H,7-16H2,1-5H3/t17-,18+,19+,21+,22-,23+,24+ 737.44 102492765 BXGC0049404 2-(4-Methoxyphenyl)-4-oxo-5-hydroxy-4H-1-benzopyran-7-yl 2-O-(2-O-(beta-D-glucopyranosyl)-6-O-acetyl-beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C42H54O25 DEKFLPVFTLGVJM-FQSCWMPHSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C42H54O25/c1-14-27(47)31(51)35(55)39(60-14)59-13-25-30(50)33(53)37(41(64-25)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16)67-42-38(34(54)29(49)24(65-42)12-58-15(2)44)66-40-36(56)32(52)28(48)23(11-43)63-40/h4-10,14,23-25,27-43,4 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) 958.3 71716454 CHEMBL2336742 BXGC0049405 n.a C18H19NO5 ZFZSGUNUXDDUOD-ZDUSSCGKSA-N COc1c(OC[C@@H]2OC2(C)C)ccc2c1nc1occc1c2OC InChI=1S/C18H19NO5/c1-18(2)13(24-18)9-23-12-6-5-10-14(16(12)21-4)19-17-11(7-8-22-17)15(10)20-3/h5-8,13H,9H2,1-4H3/t13-/m0/s1 329.13 BXGC0049406 AFLATOXIN G2 C18H18ClNO4 BHCOKYJYXDKTPG-UHFFFAOYSA-N COCC1CN(C(=O)O1)c1ccc(cc1)OCc1cccc(c1)Cl InChI=1S/C18H18ClNO4/c1-22-12-17-10-20(18(21)24-17)15-5-7-16(8-6-15)23-11-13-3-2-4-14(19)9-13/h2-9,17H,10-12H2,1H3 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one 347.09 5259765 BXGC0049407 n.a C22H36O4 AAPGEKMDLXBUBL-RBESUQPCSA-N C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)CCOC(=O)C InChI=1S/C22H36O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,18-,19+,21+,22+/m0/s1 364.26 BXGC0049408 14alpha-Methyl-5alpha-ergosta-9(11)-en-3beta-ol C29H50O ZMXCDKMPGLKEQN-ZEFWDJKISA-N O[C@H]1CC[C@]2(C(C1)CCC1C2=CC[C@]2(C1(C)CCC2C(CCC(C(C)C)C)C)C)C InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h14,19-24,26,30H,8-13,15-18H2,1-7H3/t20?,21?,22?,23-,24?,26?,27-,28+,29?/m0/s1 (3S,10S,13R)-17-(5,6-dimethylheptan-2-yl)-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 414.39 5319641 BXGC0049409 n.a C23H20O7 QWHPVCGUVBLEQF-UHFFFAOYSA-N OC1=C(CC(COC(=O)c2ccc3c(c2)OCO3)(C)C)C(=O)c2c(C1=O)cccc2 InChI=1S/C23H20O7/c1-23(2,11-28-22(27)13-7-8-17-18(9-13)30-12-29-17)10-16-19(24)14-5-3-4-6-15(14)20(25)21(16)26/h3-9,26H,10-12H2,1-2H3 408.12 CHEMBL462963 BXGC0049410 (13E)-15-Oxolabda-8(20),13-dien-19-oic acid C20H30O3 KLAGFFXRUOBTMA-DOEMEAPXSA-N O=C/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)\C InChI=1S/C20H30O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,13,16-17H,2,5-9,11-12H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-oxopent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 318.22 101675261 BXGC0049411 n.a C21H30O12 ZUXLIBRTWRBKLQ-NUASCYGXSA-N COc1cc(ccc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C InChI=1S/C21H30O12/c1-8(22)10-4-5-11(12(6-10)29-3)32-21-19(28)17(26)15(24)13(33-21)7-30-20-18(27)16(25)14(23)9(2)31-20/h4-6,9,13-21,23-28H,7H2,1-3H3/t9-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone 474.17 9832854 BXGC0049412 undecyl octadec-9-enoate C29H56O2 XUXHXFXVUACXPI-UHFFFAOYSA-N CCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC InChI=1S/C29H56O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29(30)31-28-26-24-22-20-12-10-8-6-4-2/h15-16H,3-14,17-28H2,1-2H3 undecyl octadec-9-enoate 436.43 289801 BXGC0049413 1-Methoxycyclohexene C7H12O HZFQGYWRFABYSR-UHFFFAOYSA-N COC1=CCCCC1 InChI=1S/C7H12O/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3 1-methoxycyclohexene 112.09 70264 BXGC0049414 2-Ethylhexylsalicylate C15H22O3 BSWRKKZXYUISNO-UHFFFAOYSA-M CCCCC(COc1ccccc1C(=O)[O-])CC InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-14-10-7-6-9-13(14)15(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,16,17)/p-1 2-(2-ethylhexoxy)benzoate 249.15 22074736 BXGC0049415 Isocyperol C15H24O CZFHAODYOVXPIQ-FFHGMXDLSA-N CC(=C)[C@@H]1CC[C@@]2(C(C1)C(=C)[C@@H](CC2)O)C InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13?,14-,15+/m1/s1 (2R,4aS,7R)-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol 220.18 44576209 CHEMBL489542 BXGC0049416 Afzelin C21H20O10 SOSLMHZOJATCCP-QNGDYPQESA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8?,15-,17?,18-,21-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 432.11 44258913 BXGC0049417 Scheffleraside II C54H86O23 RJWVNQDEFVAPCR-UAOABQJCSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@H](C(=O)O)[C@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H InChI=1S/C54H86O23/c1-22-30(56)32(58)37(63)45(71-22)75-41-25(20-55)72-44(40(66)36(41)62)70-21-26-31(57)33(59)38(64)46(73-26)77-48(69)54-17-15-49(2,3)19-24(54)23-9-10-28-51(6)13-12-29(74-47-39(65)34(60)35(61)42(76-47)43(67)68)50(4,5)27(51)11-14-53(28,8)52( (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a, 1102.56 101720880 BXGC0049418 siderin C12H12O4 LLTOPKQGFAAMKH-UHFFFAOYSA-N COc1cc(C)c2c(c1)oc(=O)cc2OC InChI=1S/C12H12O4/c1-7-4-8(14-2)5-10-12(7)9(15-3)6-11(13)16-10/h4-6H,1-3H3 4,7-dimethoxy-5-methylchromen-2-one 220.07 185740 BXGC0049419 Cassiaoccidentalin B C27H28O14 WGIMZJFXUGTVFX-PPNQPQSFSA-N O[C@@H]1C(C)O[C@H](C(C1=O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22,24-29,31-35,37H,1-2H3/t8?,9?,19-,20+,22?,24-,25-,26?,27-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,5R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one 576.15 44257959 BXGC0049420 Daturametelin B C34H48O10 GHOHERGSBUWNTN-PASICKHQSA-N OC[C@@H](C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)C=CC2)C1CC(=C(C(=O)O1)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C34H48O10/c1-17-13-25(43-31(41)21(17)16-42-32-30(40)29(39)28(38)26(15-36)44-32)20(14-35)23-10-9-22-19-8-7-18-5-4-6-27(37)34(18,3)24(19)11-12-33(22,23)2/h4,6-7,19-20,22-26,28-30,32,35-36,38-40H,5,8-16H2,1-3H3/t19?,20-,22?,23?,24?,25?,26+,28-,29-,3 2-[(1R)-1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one 616.32 11968398 BXGC0049421 n.a C27H32O7 LLCOWFPCADXBOH-LAVLBZEESA-N CO[C@H]1c2c(OC)c(C(=O)/C=C/c3ccc(cc3)O)c(c(c2OC([C@H]1O)(C)C)CC=C(C)C)O InChI=1S/C27H32O7/c1-15(2)7-13-18-22(30)20(19(29)14-10-16-8-11-17(28)12-9-16)24(32-5)21-23(18)34-27(3,4)26(31)25(21)33-6/h7-12,14,25-26,28,30-31H,13H2,1-6H3/b14-10+/t25-,26-/m0/s1 468.21 BXGC0049422 Thalidasine C39H44N2O7 SVQMVSCWYACSCP-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1OC)Oc1c2CCN(C(c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3 652.31 417377 BXGC0049423 2-Nitro-4-(trifluoromethyl)phenol C7H4F3NO3 XZEDEVRSUANQEM-UHFFFAOYSA-N O=N(=O)c1cc(ccc1O)C(F)(F)F InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H 207.01 9816 BXGC0049424 trimethyl citrate C9H14O7 HDDLVZWGOPWKFW-UHFFFAOYSA-N COC(=O)C(CC(=O)OC)(CC(=O)OC)O InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3 trimethyl 2-hydroxypropane-1,2,3-tricarboxylate 234.07 74112 CHEMBL455514 BXGC0049425 bruguierol A C12H14O2 ZQFOIAZVGMJWKM-CMPLNLGQSA-N Oc1ccc2c(c1)C[C@H]1O[C@]2(C)CC1 InChI=1S/C12H14O2/c1-12-5-4-10(14-12)7-8-6-9(13)2-3-11(8)12/h2-3,6,10,13H,4-5,7H2,1H3/t10-,12+/m0/s1 190.1 24746051 BXGC0049426 n.a C19H30O3 ACXNWFRSEGWJGF-FDUFPXHCSA-N O[C@@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C InChI=1S/C19H30O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-16,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,16+,18-,19+/m1/s1 (3R,5S,6S,8R,9S,10R,13S,14S)-3,6-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one 306.22 69766330 BXGC0049427 acetylshikonin C18H18O6 WNFXUXZJJKTDOZ-UHFFFAOYSA-N CC(=O)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3 [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate 330.11 32464 BXGC0049428 (4S)-Shinanolone C11H12O3 JOCZVRFSKAUXRP-QMMMGPOBSA-N Cc1cc2[C@@H](O)CCC(=O)c2c(c1)O InChI=1S/C11H12O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h4-5,8,12,14H,2-3H2,1H3/t8-/m0/s1 (4S)-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one 192.08 11412869 CHEMBL459915 BXGC0049429 N-2-phenylethylcinnamamide C17H17NO BOSUEWCVNFFBGV-UHFFFAOYSA-N OC(=NCCc1ccccc1)C=Cc1ccccc1 InChI=1S/C17H17NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,18,19) 3-phenyl-N-(2-phenylethyl)prop-2-enamide 251.13 583000 BXGC0049430 Polygalacin D2 C63H102O32 DSHSDWSTXKYPEQ-DAANLMTCSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O InChI=1S/C63H102O32/c1-24-44(90-50-42(79)45(29(70)20-84-50)91-55-48(81)62(83,22-67)23-86-55)39(76)41(78)51(87-24)93-47-35(72)28(69)19-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71) [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3 1370.64 53325781 CHEMBL1641866 BXGC0049431 Matairesinol C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 358.14 119205 DB04200 MAX 50240921 CHEMBL425148 BXGC0049432 oridonin C20H28O6 SDHTXBWLVGWJFT-OCDHESAFSA-N C=C1C2CC[C@@H]3C(C1=O)([C@H]2O)C1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11-,12-,13+,15-,16-,18+,19?,20?/m0/s1 364.19 45358139 BXGC0049433 n.a C11H14O6 VLRPMHXSYJTZAU-YJFSRANCSA-N COC(=O)C1=CO[C@H]([C@@H]2[C@]1(O)[C@H](O)C=C2C)O InChI=1S/C11H14O6/c1-5-3-7(12)11(15)6(9(13)16-2)4-17-10(14)8(5)11/h3-4,7-8,10,12,14-15H,1-2H3/t7-,8-,10-,11-/m1/s1 242.08 BXGC0049434 Deacetylsarmentamide B C13H15NO3 XSJGDQTVPSRYCA-KZQRZKTQSA-N O[C@H]1CN(C[C@@H]1O)C(=O)/C=C/c1ccccc1 InChI=1S/C13H15NO3/c15-11-8-14(9-12(11)16)13(17)7-6-10-4-2-1-3-5-10/h1-7,11-12,15-16H,8-9H2/b7-6+/t11-,12-/m0/s1 (E)-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylprop-2-en-1-one 233.11 52326187 CHEMBL4069763 BXGC0049435 n.a C35H60O6 NPJICTMALKLTFW-VAWFKKCMSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 576.44 BXGC0049436 7-Deoxycephalofortuneine C20H27NO4 ZBIQTIQJLXNQFZ-UHFFFAOYSA-N COC1CC23N(CCCc4c3cc(OC)c(c4)OC)CCC2=CC1O InChI=1S/C20H27NO4/c1-23-17-9-13-5-4-7-21-8-6-14-10-16(22)19(25-3)12-20(14,21)15(13)11-18(17)24-2/h9-11,16,19,22H,4-8,12H2,1-3H3 345.19 5316553 BXGC0049437 (13S)-Pimara-7,15-diene-3beta,18-diol C20H32O2 NFUDIHFRVVFXHZ-APNJTCTJSA-N C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H]([C@@]3(C)CO)O)C1 InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5-6,15-17,21-22H,1,7-13H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1 304.24 14138914 BXGC0049438 tatridin A C15H20O4 YMNZWKHEJQGPIA-OBQKTHCVSA-N C/C/1=C\[C@@H](O)[C@H]2[C@H](/C=C(/[C@H](CC1)O)\C)OC(=O)C2=C InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6-7,11-14,16-17H,3-5H2,1-2H3/b8-6+,9-7+/t11-,12+,13-,14-/m0/s1 (3aS,4R,5E,9S,10E,11aS)-4,9-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one 264.14 14466151 CHEMBL1087406 BXGC0049439 Lythrancine V C33H41NO8 NEKIHSCHYFCIRU-PPYIFFAJSA-N COc1ccc2cc1c1cc(ccc1OC)[C@H]1C[C@@H](OC(=O)C)[C@H](C3N1[C@H](C[C@@H](CC2)OC(=O)C)CCC3)OC(=O)C InChI=1S/C33H41NO8/c1-19(35)40-25-12-9-22-10-13-30(38-4)26(15-22)27-16-23(11-14-31(27)39-5)29-18-32(41-20(2)36)33(42-21(3)37)28-8-6-7-24(17-25)34(28)29/h10-11,13-16,24-25,28-29,32-33H,6-9,12,17-18H2,1-5H3/t24-,25+,28?,29+,32+,33-/m0/s1 579.28 6398554 BXGC0049440 n.a C20H20O7 XUFRUKAPNGPYSR-KIOLQHCTSA-N O=C1O[C@H](C[C@]2(C1=CC[C@]1([C@H]2[C@H]2OC(=O)[C@]1(O)[C@H]1[C@@H]2O1)C)C)c1cocc1 InChI=1S/C20H20O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h3-4,6,8,11-15,23H,5,7H2,1-2H3/t11-,12+,13-,14+,15-,18+,19+,20-/m1/s1 372.12 BXGC0049441 3-deoxybetulonic acid C30H48O2 PTQVWLXNKDWNRD-INPVNEGFSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C(=O)O InChI=1S/C30H48O2/c1-19(2)20-11-16-30(25(31)32)18-17-28(6)21(24(20)30)9-10-23-27(5)14-8-13-26(3,4)22(27)12-15-29(23,28)7/h20-24H,1,8-18H2,2-7H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1 (1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 440.37 11070248 CHEMBL517065 BXGC0049442 (-)-Hydroxycitrate C6H8O8 ZMJBYMUCKBYSCP-CVYQJGLWSA-N OC(=O)C[C@]([C@@H](C(=O)O)O)(C(=O)O)O InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1 (1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylic acid 208.02 185620 7A3 50036210 CHEMBL118715 BXGC0049443 n.a C20H26N2O2 QLSITYRYHBQHBY-NWFPEMGYSA-N COc1ccc2c(c1)c1CCN3[C@@H]4[C@H](c1[nH]2)C[C@H](C3)C[C@H]4C(O)C InChI=1S/C20H26N2O2/c1-11(23)15-7-12-8-17-19-14(5-6-22(10-12)20(15)17)16-9-13(24-2)3-4-18(16)21-19/h3-4,9,11-12,15,17,20-21,23H,5-8,10H2,1-2H3/t11?,12-,15+,17+,20+/m1/s1 326.2 BXGC0049444 Caesalpinin E C25H34O8 FSTCFKSVJSWZKZ-PPQOGKFUSA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1C[C@H](OC(=O)C)[C@@]1([C@]2(C)[C@H](CCC1(C)C)OC(=O)C)O InChI=1S/C25H34O8/c1-13(26)32-19-7-9-23(3,4)25(29)20(33-14(2)27)11-16-17(24(19,25)5)12-18-15(8-10-31-18)21(16)22(28)30-6/h8,10,16-17,19-21,29H,7,9,11-12H2,1-6H3/t16-,17+,19+,20+,21-,24+,25-/m1/s1 methyl (1S,4aR,5S,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate 462.23 11282647 CHEMBL464355 BXGC0049445 n.a C17H24O5 JKIKMDJRHDXNEW-UGKQIFIVSA-N C[C@H](C[C@H](C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C)O InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9-10,14-16,18H,3,6-8H2,1-2,4H3/t9-,10+,14+,15-,16+/m0/s1 308.16 BXGC0049446 n.a C23H36O8 PTPFNNBWQYPEKV-WKOAGKHKSA-N CC(C(=O)OC1[C@@H]2CC[C@@H]3C1(C[C@@H](O)[C@]1([C@H]([C@]3(C)O)C3[C@@H](C1(C)C)O3)O)C[C@@]2(C)O)O InChI=1S/C23H36O8/c1-10(24)18(26)31-16-11-6-7-12-21(5,28)15-14-17(30-14)19(2,3)23(15,29)13(25)8-22(12,16)9-20(11,4)27/h10-17,24-25,27-29H,6-9H2,1-5H3/t10?,11-,12-,13+,14?,15-,16?,17-,20+,21+,22?,23+/m0/s1 440.24 10003374 BXGC0049447 acetate C2H4O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M [O-]C(=O)C InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 acetate 59.01 175 ACT 50159793 BXGC0049448 Glepidotin C C19H22O3 NOPHUFYTJFIALJ-UHFFFAOYSA-N OC(C(=C)C)Cc1c(O)cc(cc1O)CCc1ccccc1 InChI=1S/C19H22O3/c1-13(2)17(20)12-16-18(21)10-15(11-19(16)22)9-8-14-6-4-3-5-7-14/h3-7,10-11,17,20-22H,1,8-9,12H2,2H3 2-(2-hydroxy-3-methylbut-3-enyl)-5-(2-phenylethyl)benzene-1,3-diol 298.16 442703 BXGC0049449 2,6-Dimethoxybenzoic Acid C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N COc1cccc(c1C(=O)O)OC InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 2,6-dimethoxybenzoic acid 182.06 15109 50336492 CHEMBL488609 BXGC0049450 harpagide C15H24O9 VELYAQRXBJLJAK-MJSCJBMMSA-N OC[C@H]1O[C@@H](OC2OC=CC3C2C(C)(O)CC3O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6?,7?,8-,9?,10-,11+,12-,13?,14+,15?/m1/s1 (2S,3R,4S,5S,6R)-2-[(5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 348.14 6452294 BXGC0049451 Linalool (+) C10H18O CDOSHBSSFJOMGT-JTQLQIEISA-N C=C[C@@](CCC=C(C)C)(O)C InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1 (3R)-3,7-dimethylocta-1,6-dien-3-ol 154.14 443158 CHEMBL235672 BXGC0049452 (S)-Tamsulosin C20H28N2O5S DRHKJLXJIQTDTD-HNNXBMFYSA-N CCOc1ccccc1OCCN[C@H](Cc1ccc(c(c1)S(=O)(=O)N)OC)C InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m0/s1 5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide 408.17 60147 BXGC0049453 n.a C31H36N2O11 YJQPYGGHQPGBLI-PTSPBZQHSA-N CO[C@H]1[C@H](OC(=N)O)[C@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29+/m0/s1 [(3S,4R,5S,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate 612.23 73896877 BXGC0049454 drupacine C18H21NO5 KYTDBKDWDOVRLJ-UHFFFAOYSA-N COC12OC3CN4C(C1)(C(C2O)c1c3cc2c(c1)OCO2)CCC4 InChI=1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3 331.14 424504 BXGC0049455 Caffeoylmalic Acid C15H16O8 FZQDBBBREHNBJN-GQCTYLIASA-N COc1cc(/C=C/C(=O)OC(C(=O)O)CC(=O)O)ccc1OC InChI=1S/C15H16O8/c1-21-10-5-3-9(7-11(10)22-2)4-6-14(18)23-12(15(19)20)8-13(16)17/h3-7,12H,8H2,1-2H3,(H,16,17)(H,19,20)/b6-4+ 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid 324.08 90471964 BXGC0049456 4a-dehydroxycrinamabine C16H19NO4 DLYIURZCCWSUKD-MWNCTCPHSA-N O[C@H]1CC[C@@H]2[C@]3([C@H]1O)CCN2Cc1c3cc2OCOc2c1 InChI=1S/C16H19NO4/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12/h5-6,11,14-15,18-19H,1-4,7-8H2/t11-,14+,15-,16-/m0/s1 289.13 398935 BXGC0049457 Coniferin acetate C26H32O13 DMAPSYFVDPFDAL-AXHRDKQHSA-N COc1cc(/C=C/COC(=O)C)ccc1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C26H32O13/c1-14(27)33-11-7-8-19-9-10-20(21(12-19)32-6)38-26-25(37-18(5)31)24(36-17(4)30)23(35-16(3)29)22(39-26)13-34-15(2)28/h7-10,12,22-26H,11,13H2,1-6H3/b8-7+/t22-,23-,24+,25-,26-/m1/s1 [(E)-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] acetate 552.18 21627674 BXGC0049458 Isoelaeocarpicine C16H21NO3 KNWPAVJLJQWJMR-OSAQELSMSA-N O[C@H]1CCN2[C@@H]([C@H]1C(=O)c1c(C)cccc1O)CCC2 InChI=1S/C16H21NO3/c1-10-4-2-6-12(18)14(10)16(20)15-11-5-3-8-17(11)9-7-13(15)19/h2,4,6,11,13,15,18-19H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1 [(7S,8R,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone 275.15 44423024 CHEMBL608811 BXGC0049459 8,15-Eperuanediol C20H38O2 MCHQEVJMCLOQAZ-NDLGOLERSA-N OCC[C@H](CC[C@@H]1[C@@](C)(O)CC[C@H]2[C@@]1(C)CCCC2(C)C)C InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15-,16+,17-,19+,20-/m0/s1 (1S,2S,4aR,8aR)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 310.29 14239432 BXGC0049460 3-Methylenecyclopentene C6H8 YWQLRBQGXHZJCF-UHFFFAOYSA-N C=C1CCC=C1 InChI=1S/C6H8/c1-6-4-2-3-5-6/h2,4H,1,3,5H2 3-methylidenecyclopentene 80.06 136723 BXGC0049461 Andalasin A C28H24O8 PKNYNWYISFVUKM-OWOJBTEDSA-N Oc1cc(O)cc(c1)CC(c1ccc(cc1O)O)c1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O InChI=1S/C28H24O8/c29-18-4-3-17(24(33)13-18)2-1-15-10-26(35)28(27(36)11-15)23(22-6-5-19(30)14-25(22)34)9-16-7-20(31)12-21(32)8-16/h1-8,10-14,23,29-36H,9H2/b2-1+ 2-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol 488.15 44576243 50260266 CHEMBL484253 BXGC0049462 n.a C17H22O8 XKVKADCQWMJJFO-VGOKWCNXSA-N COc1cc(/C=C\COC(=O)C[C@@](CC(=O)O)(O)C)cc(c1O)OC InChI=1S/C17H22O8/c1-17(22,9-14(18)19)10-15(20)25-6-4-5-11-7-12(23-2)16(21)13(8-11)24-3/h4-5,7-8,21-22H,6,9-10H2,1-3H3,(H,18,19)/b5-4-/t17-/m1/s1 354.13 BXGC0049463 3-O-Acetylswietenolide C29H36O9 LUDUHKJIKKLONS-LKLXFRLPSA-N COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C2)CC(=O)O[C@H]3c1ccoc1)C)O InChI=1S/C29H36O9/c1-14(30)37-25-17-11-16-18(29(5,23(17)33)22(27(25,2)3)21(32)26(34)35-6)7-9-28(4)19(16)12-20(31)38-24(28)15-8-10-36-13-15/h8,10,13,17-18,21-22,24-25,32H,7,9,11-12H2,1-6H3/t17-,18+,21-,22+,24+,25-,28-,29-/m1/s1 528.24 14262273 CHEMBL2332200 BXGC0049464 Ephemeranthol A C16H16O4 AUIUZJOPXKYLOS-UHFFFAOYSA-N COc1c(OC)cc2c(c1O)c1ccc(cc1CC2)O InChI=1S/C16H16O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)15(18)16(13)20-2/h5-8,17-18H,3-4H2,1-2H3 6,7-dimethoxy-9,10-dihydrophenanthrene-2,5-diol 272.1 44445444 CHEMBL400926 BXGC0049465 5,6-epoxy-24-methylenecholesta-1,3,7-triol C28H46O4 YOFBMTWCZVDGEM-CAXZPVATSA-N O[C@H]1C[C@H](O)[C@]2([C@]3(C1)O[C@@H]3[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)O)C InChI=1S/C28H46O4/c1-15(2)16(3)7-8-17(4)19-9-10-20-23-21(11-12-26(19,20)5)27(6)22(30)13-18(29)14-28(27)25(32-28)24(23)31/h15,17-25,29-31H,3,7-14H2,1-2,4-6H3/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-/m1/s1 446.34 16656588 BXGC0049466 KANSUININ D C41H47NO15 SAPRIFGFGXNNHU-PPUJLBRHSA-N CC(=O)O[C@@H]1C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@H](C[C@]2(OC(=O)C)[C@@]2(O[C@H](C([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1cccnc1)(C)C)C(=O)[C@@H]2C)O)C InChI=1S/C41H47NO15/c1-20-18-40(56-26(7)46)29(31(20)51-23(4)43)32(52-24(5)44)21(2)33(53-25(6)45)34(54-37(48)27-14-11-10-12-15-27)36(55-38(49)28-16-13-17-42-19-28)39(8,9)35-30(47)22(3)41(40,50)57-35/h10-17,19-20,22,29,31-36,50H,2,18H2,1,3-9H3/t20-,22-,29+, 793.29 101254246 BXGC0049467 nominine C28H39NO BSSPRCKKWJRAJZ-JFRAZZIDSA-N CC(=CCCC12[C@@H](O)CC[C@H](C2(C)CCC(=C)[C@H]1Cc1c[nH]c2c1cccc2)C)C InChI=1S/C28H39NO/c1-19(2)9-8-15-28-24(17-22-18-29-25-11-7-6-10-23(22)25)20(3)14-16-27(28,5)21(4)12-13-26(28)30/h6-7,9-11,18,21,24,26,29-30H,3,8,12-17H2,1-2,4-5H3/t21-,24-,26+,27?,28?/m1/s1 (1S,4R,8R)-8-(1H-indol-3-ylmethyl)-4,4a-dimethyl-7-methylidene-8a-(4-methylpent-3-enyl)-2,3,4,5,6,8-hexahydro-1H-naphthalen-1-ol 405.3 11969862 BXGC0049468 Isomultiflorenyl acetate C32H52O2 IQPSCJJRYFMIOC-UHFFFAOYSA-N CC(=O)OC1CCC2(C(C1(C)C)CCC1=C2CCC2(C1(C)CCC1(C2CC(C)(C)CC1)C)C)C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3 (4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl) acetate 468.4 3580556 BXGC0049469 aconine C25H41NO9 SQMGCPHFHQGPIF-YIGCTVLISA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15?,16+,17-,18-,19-,20+,21+,22+,23-,24+,25-/m1/s1 499.28 102004920 BXGC0049470 n.a C48H56O27 OGYLVIPYHRICTN-RTNTZBHJSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C48H56O27/c1-16-29(54)38(63)45(75-47-41(66)36(61)31(56)24(14-50)72-47)48(68-16)74-44-34(59)27-21(69-42(44)18-5-9-20(52)10-6-18)12-22(28(33(27)58)43-39(64)35(60)30(55)23(13-49)70-43)71-46-40(65)37(62)32(57)25(73-46)15-67-26(53)11-4-17-2-7-19(51)8- 1064.3 BXGC0049471 n.a C31H58O14 OQWOKDQAPBSVGH-MKRZDBMGSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C31H58O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(34)41-17-20(33)18-42-30-29(40)27(38)25(36)22(45-30)19-43-31-28(39)26(37)24(35)21(16-32)44-31/h20-22,24-33,35-40H,2-19H2,1H3/t20-,21+,22+,24-,25-,26-,27-,28+,29+,30+,31-/m0/s1 654.38 BXGC0049472 annocherimolin C37H66O7 UUZBYINALGBPKL-YOTNMGPASA-N CCCCCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC(CCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33(40)35-25-26-36(44-35)34(41)24-19-22-31(38)20-17-18-21-32(39)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31?,32+,33+,34+,35+,36+/m0/s1 (2S)-2-methyl-4-[(2R,11R)-2,7,11-trihydroxy-11-[(2R,5R)-5-[(Z,1R)-1-hydroxyheptadec-4-enyl]oxolan-2-yl]undecyl]-2H-furan-5-one 622.48 10258372 CHEMBL447154 BXGC0049473 ruixianglangdusu B C33H28O10 RCENZFSDCKZBLJ-RYNFHTSCSA-N COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)OC)c1ccc(cc1)OC)O InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32+,33+/m0/s1 (2S,3R)-5,7-dihydroxy-3-[(2S,3R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 584.17 390360 BXGC0049474 n.a C15H25NO SCPZCRFWGBTKEW-UHFFFAOYSA-N CCCC=CC=CC=CC(=NCCC(C)C)O InChI=1S/C15H25NO/c1-4-5-6-7-8-9-10-11-15(17)16-13-12-14(2)3/h6-11,14H,4-5,12-13H2,1-3H3,(H,16,17) 235.19 BXGC0049475 n.a C48H74O14 AZSNMRSAGSSBNP-LFOOHIAMSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)CC[C@@H]([C@@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50, 874.51 124870718 BXGC0049476 melianoninol C20H20O6 UYQOLTUJESFUSW-ZLSGJYCMSA-N O=C/C=C/c1cc(OC)c(cc1O)[C@@H]1Oc2c([C@@H]1CO)cc(cc2)OC InChI=1S/C20H20O6/c1-24-13-5-6-18-14(9-13)16(11-22)20(26-18)15-10-17(23)12(4-3-7-21)8-19(15)25-2/h3-10,16,20,22-23H,11H2,1-2H3/b4-3+/t16-,20-/m0/s1 (E)-3-[2-hydroxy-4-[(2R,3R)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-5-methoxyphenyl]prop-2-enal 356.13 6438693 BXGC0049477 Moronic Acid C30H46O3 UMYJVVZWBKIXQQ-QALSDZMNSA-N OC(=O)[C@]12CC[C@@]3([C@@H](C2=CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid 454.34 489941 54263 CHEMBL472646 BXGC0049478 Goshuyuamide I C19H19N3O MWTCEIFXSZZCBO-UHFFFAOYSA-N CNc1ccccc1C(=O)N1CCc2c(C1)[nH]c1c2cccc1 InChI=1S/C19H19N3O/c1-20-16-8-4-3-7-15(16)19(23)22-11-10-14-13-6-2-5-9-17(13)21-18(14)12-22/h2-9,20-21H,10-12H2,1H3 [2-(methylamino)phenyl]-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone 305.15 5317827 BXGC0049479 n.a C20H20O6 CVUMBCAEYKOWBS-JZLODUJNSA-N Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc2c(c1O)C[C@H](O2)C(O)(C)C InChI=1S/C20H20O6/c1-20(2,25)17-9-13-16(26-17)10-15(23)18(19(13)24)14(22)8-5-11-3-6-12(21)7-4-11/h3-8,10,17,21,23-25H,9H2,1-2H3/b8-5+/t17-/m0/s1 356.13 BXGC0049480 3'-hydroxyrocagloic acid methylester C28H28O9 MKTMWKCGQTXSNC-GWNOIRNCSA-N COc1cc(OC)c2c(c1)O[C@@]1([C@@]2(O)[C@H](O)[C@@H]([C@H]1c1ccccc1)C(=O)OC)c1ccc(c(c1)O)OC InChI=1S/C28H28O9/c1-33-17-13-20(35-3)24-21(14-17)37-28(16-10-11-19(34-2)18(29)12-16)23(15-8-6-5-7-9-15)22(26(31)36-4)25(30)27(24,28)32/h5-14,22-23,25,29-30,32H,1-4H3/t22-,23-,25-,27+,28+/m1/s1 methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 508.17 10815498 BXGC0049481 3-(3,4-Dihydroxy-Phenyl)-2-[3-(3,4-Dihydroxy-Phenyl)-Acryloylamino]-Propionic Acid C18H17NO7 GPZFXSWMDFBRGS-UXONFWTHSA-N OC(=N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1 (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoic acid 359.1 6506968 CHEMBL241190 BXGC0049482 Sagittine A C20H30O2 NVQMSTNGSLMEJX-ZESOOZHZSA-N C=C[C@@]1(C)CC[C@]2([C@H](C1)CC=C1[C@@H]2CCC[C@]1(C)C(=O)O)C InChI=1S/C20H30O2/c1-5-18(2)11-12-19(3)14(13-18)8-9-16-15(19)7-6-10-20(16,4)17(21)22/h5,9,14-15H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14-,15-,18-,19-,20-/m0/s1 (1S,4aR,4bS,7S,8aS)-7-ethenyl-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthrene-1-carboxylic acid 302.22 11493191 CHEMBL447656 BXGC0049483 n.a C21H28O4 XVJVYYOTHOAHCB-MXYSOCMLSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@](OC2)(C)O)C InChI=1S/C21H28O4/c1-19-8-7-13(22)9-12(19)3-4-14-15-5-6-17-20(2,24)25-11-21(15,17)10-16(23)18(14)19/h7-9,14-18,23-24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17+,18-,19-,20+,21+/m0/s1 344.2 BXGC0049484 3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-4-hydroxy-5-methoxy-phenyl]propanoic Acid C20H22O8 JRBMIJHXCZHZNJ-UHFFFAOYSA-N COc1cc(CCC(=O)O)cc(c1O)c1cc(CCC(=O)O)cc(c1O)OC InChI=1S/C20H22O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h7-10,25-26H,3-6H2,1-2H3,(H,21,22)(H,23,24) 3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid 390.13 11223011 BXGC0049485 Eudesmane-5alpha,11-diol C15H28O2 DUMZYTYPNQNWMU-CTHBEMJXSA-N C[C@H]1CCC[C@]2([C@@]1(O)C[C@@H](CC2)C(O)(C)C)C InChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14+,15+/m0/s1 (3R,4aR,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol 240.21 101928773 BXGC0049486 3-Octen-1-yne, (E)- C8H12 FCNAWUZWKZOHKE-FNORWQNLSA-N CCCC/C=C/C#C InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h1,5,7H,4,6,8H2,2H3/b7-5+ (E)-oct-3-en-1-yne 108.09 5362862 BXGC0049487 n.a C25H26O6 MYPYOQCSDUEJNS-OAQYLSRUSA-N CC(=CCc1cc(cc2c1OC(C)(C)[C@@H](C2)O)c1coc2c(c1=O)c(O)cc(c2)O)C InChI=1S/C25H26O6/c1-13(2)5-6-14-7-15(8-16-9-21(28)25(3,4)31-24(14)16)18-12-30-20-11-17(26)10-19(27)22(20)23(18)29/h5,7-8,10-12,21,26-28H,6,9H2,1-4H3/t21-/m1/s1 422.17 BXGC0049488 n.a C27H30O16 FYBMGZSDYDNBFX-NCHBHSEESA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17+,18+,20-,21+,22-,25-,26+,27+/m0/s1 610.15 BXGC0049489 Kuwanon H C50H52O11 ABNFRSPAJQWBFS-QJODFBJXSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)O)c1ccc(cc1O)OCC=C(C)C)C InChI=1S/C50H52O11/c1-25(2)8-12-32-38(52)17-16-34(46(32)57)47(58)43-36(31-14-10-29(51)22-39(31)53)20-28(7)21-37(43)44-41(55)24-42(56)45-48(59)35(13-9-26(3)4)49(61-50(44)45)33-15-11-30(23-40(33)54)60-19-18-27(5)6/h8-11,14-18,21-24,36-37,43,51-57H,12-13,19- 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-2-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methylbut-2-enyl)chromen-4-one 828.35 5481220 BXGC0049490 Neoquassin C21H30O6 ZXEXAUWPQPJYJZ-CRPYTBJPSA-N COC1=CC(C)C2[C@@](C1=O)(C)C1C(O)C(=O)C([C@H]3[C@@]1([C@@H](C2)O[C@@H](C3)O)C)C InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-15,17-18,22,24H,7-8H2,1-5H3/t9?,10?,11?,12-,14+,15-,17?,18?,20+,21-/m0/s1 378.2 6711452 BXGC0049491 Aristolactam Ii C16H9NO3 KPVDACWQNCRKTG-UHFFFAOYSA-N OC1=Nc2c3c1cc1OCOc1c3c1c(c2)cccc1 InChI=1S/C16H9NO3/c18-16-10-6-12-15(20-7-19-12)14-9-4-2-1-3-8(9)5-11(17-16)13(10)14/h1-6H,7H2,(H,17,18) 263.06 148745 50306868 CHEMBL603073 BXGC0049492 scuteamoenin C16H14O6 SAJHRQBGZMZGMA-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1c(O)cccc1O InChI=1S/C16H14O6/c1-21-8-5-11(19)16-12(20)7-14(22-13(16)6-8)15-9(17)3-2-4-10(15)18/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 (2S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one 302.08 195603 BXGC0049493 beta-D-Fructofuranosyl 4-O-beta-D-glucopyranosyl-6-O-(4-hydroxy-3-methoxycinnamoyl)-alpha-D-glucopyranoside C28H40O19 HJOWJPKSXXCWBK-YAPHLQNESA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@@H]([C@H]2O)O)O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H40O19/c1-41-13-6-11(2-4-12(13)32)3-5-17(33)42-9-16-24(45-26-22(38)20(36)18(34)14(7-29)43-26)21(37)23(39)27(44-16)47-28(10-31)25(40)19(35)15(8-30)46-28/h2-6,14-16,18-27,29-32,34-40H,7-10H2,1H3/b5-3+/t14-,15-,16-,18-,19-,20+,21-,22-,23-,24-,25+ [(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 680.22 10842257 BXGC0049494 2-Methylundecanal C12H24O NFAVNWJJYQAGNB-UHFFFAOYSA-N CCCCCCCCCC(C=O)C InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3 2-methylundecanal 184.18 61031 CHEMBL3182849 BXGC0049495 maysin C27H28O14 GKLSYIMLZDYQBJ-CGOKOBCESA-N C[C@@H]1O[C@@H]([C@H]([C@@H](C1=O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8-,9+,19+,22-,23+,24-,25+,26-,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one 576.15 70698181 BXGC0049496 2-(3,5-Dimethoxyphenethyl)Phenol C16H18O3 CUJQSBRMPIAHMC-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)cc(c1)OC InChI=1S/C16H18O3/c1-18-14-9-12(10-15(11-14)19-2)7-8-13-5-3-4-6-16(13)17/h3-6,9-11,17H,7-8H2,1-2H3 2-[2-(3,5-dimethoxyphenyl)ethyl]phenol 258.13 19423974 246489 CHEMBL228127 BXGC0049497 n.a C15H16O4 JAZXHWIGGFTZDU-VFZGTOFNSA-N Oc1ccc(cc1)[C@@H]([C@@H](c1cc(O)cc(c1)O)O)C InChI=1S/C15H16O4/c1-9(10-2-4-12(16)5-3-10)15(19)11-6-13(17)8-14(18)7-11/h2-9,15-19H,1H3/t9-,15-/m0/s1 260.1 BXGC0049498 Xerantolide C15H18O3 UQNONRHPSCIIJO-BNYHBGRESA-N C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C(=O)C[C@@H]12)C InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1 (3aS,5S,5aS,9aR)-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione 246.13 442337 CHEMBL407710 BXGC0049499 phyllocladene C20H32 ONVABDHFQKWOSV-FPPGBKCQSA-N C=C1C[C@@]23C[C@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16+,17-,19+,20-/m1/s1 272.25 101289537 BXGC0049500 HEXADECAMETHYLCYCLOOCTASILOXANE C16H48O8Si8 XKJMJYZFAWYREL-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C InChI=1S/C16H48O8Si8/c1-25(2)17-26(3,4)19-28(7,8)21-30(11,12)23-32(15,16)24-31(13,14)22-29(9,10)20-27(5,6)18-25/h1-16H3 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-hexadecamethyl-1,3,5,7,9,11,13,15-octaoxa-2,4,6,8,10,12,14,16-octasilacyclohexadecane 592.15 11170 BXGC0049501 monosodium malate C4H6O5.Na DOJOZCIMYABYPO-UHFFFAOYSA-M [O-]C(=O)CC(C(=O)O)O.[Na+] InChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1 sodium;2,4-dihydroxy-4-oxobutanoate 133.01 23678821 BXGC0049502 n.a C19H24O7 LUQNMMVGPBWPCJ-WAXPSYRMSA-N OC[C@@]1(C=C)C[C@H](OC(=O)C)[C@@H]2[C@@H]([C@H]1C(=C)COC(=O)C)OC(=O)C2=C InChI=1S/C19H24O7/c1-6-19(9-20)7-14(25-13(5)22)15-11(3)18(23)26-17(15)16(19)10(2)8-24-12(4)21/h6,14-17,20H,1-3,7-9H2,4-5H3/t14-,15+,16+,17-,19+/m0/s1 364.15 BXGC0049503 Ambocin C26H28O14 UXJMURXRQMFKJC-JEQMPJCPSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O14/c27-9-26(35)10-38-25(23(26)34)37-8-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-7-14(19(18)30)11-1-3-12(28)4-2-11/h1-7,17,20-25,27-29,31-35H,8-10H2/t17-,20-,21+,22-,23+,24-,25-,26-/m1/s1 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one 564.15 5491738 BXGC0049504 Peperphilippinin IV C19H16O6 GWOSVBIYCRFNFK-VYAXBHEWSA-N O=C1OC[C@@H](/C/1=C\c1ccc(c(c1)O)O)Cc1ccc2c(c1)OCO2 InChI=1S/C19H16O6/c20-15-3-1-12(7-16(15)21)6-14-13(9-23-19(14)22)5-11-2-4-17-18(8-11)25-10-24-17/h1-4,6-8,13,20-21H,5,9-10H2/b14-6+/t13-/m0/s1 (3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dihydroxyphenyl)methylidene]oxolan-2-one 340.09 17754955 BXGC0049505 Notoginsenoside R4 C58H98O27 XEEFSHTUESCNEP-ICNXTIMXSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H InChI=1S/C58H98O27/c1-23(2)10-9-13-58(8,85-52-46(75)41(70)39(68)31(83-52)22-79-50-45(74)40(69)38(67)30(82-50)21-78-49-43(72)35(64)26(61)19-76-49)24-11-15-56(6)34(24)25(60)16-32-55(5)14-12-33(63)54(3,4)48(55)28(17-57(32,56)7)80-53-47(42(71)37(66)29(18-59)8 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12, 1226.63 44592854 CHEMBL502073 BXGC0049506 Phlegmaric acid C30H48O4 UCBRMUIDZFUDIJ-KBUITVGKSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC1=C[C@]3([C@H](CC[C@H]21)[C@@]1(C)CC[C@H]([C@]([C@@H]1CC3)(C)C(=O)O)O)C)C InChI=1S/C30H48O4/c1-26(2)20-9-7-18-17-27(3)14-11-22-29(5,16-13-24(32)30(22,6)25(33)34)21(27)10-8-19(18)28(20,4)15-12-23(26)31/h17,19-24,31-32H,7-16H2,1-6H3,(H,33,34)/t19-,20-,21-,22+,23+,24+,27-,28+,29+,30+/m0/s1 472.36 101316831 BXGC0049507 Talatizamine C24H39NO5 BDCURAWBZJMFIK-JAPOJDKLSA-N COC[C@]12CCC(C34[C@@H]2C[C@@H]([C@@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@H](C2O)[C@H](C1)OC)O)OC InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14+,15-,16-,17+,18?,19+,20?,21-,22-,23-,24?/m0/s1 421.28 54611276 BXGC0049508 Chamanetin C22H18O5 SDGMASFMCKFHSI-FQEVSTJZSA-N Oc1cc(O)c2c(c1Cc1ccccc1O)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-18(25)21-19(26)12-20(27-22(15)21)13-6-2-1-3-7-13/h1-9,11,20,23-25H,10,12H2/t20-/m0/s1 (2S)-5,7-dihydroxy-8-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 362.12 5315801 BXGC0049509 1,7-Bis(4-Hydroxyphenyl)Hepta-4E,6E-Dien-3-One C19H18O3 QIROPQQWKBMABC-ZPUQHVIOSA-N O=C(CCc1ccc(cc1)O)/C=C/C=C/c1ccc(cc1)O InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+ (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one 294.13 10613719 246500 CHEMBL475829 BXGC0049510 n.a C23H24O12 NULDUMWEBSEHPR-BPAZWDACSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-11(25)13(5-9)32-2)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1 492.13 BXGC0049511 3,5-Dimethyl-1-hexene C8H16 FEZKAPRRVNNJTK-UHFFFAOYSA-N C=CC(CC(C)C)C InChI=1S/C8H16/c1-5-8(4)6-7(2)3/h5,7-8H,1,6H2,2-4H3 3,5-dimethylhex-1-ene 112.13 522526 BXGC0049512 11-Methoxy-nor-yangonin C15H14O5 YHVDGZPFCGLBOW-HWKANZROSA-N COc1cc(/C=C/c2ccc(c(c2)OC)O)oc(=O)c1 InChI=1S/C15H14O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-13(16)14(7-10)19-2/h3-9,16H,1-2H3/b5-3+ 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-methoxypyran-2-one 274.08 5319477 BXGC0049513 ethyl 3,5-dimethylorsellinate C12H16O4 NHKFCDQZJNYGKZ-UHFFFAOYSA-N CCOC(=O)c1c(C)c(C)c(c(c1O)C)O InChI=1S/C12H16O4/c1-5-16-12(15)9-6(2)7(3)10(13)8(4)11(9)14/h13-14H,5H2,1-4H3 ethyl 2,4-dihydroxy-3,5,6-trimethylbenzoate 224.1 14394297 BXGC0049514 n.a C48H32O31 WGJXEOWVZFMOMC-DNXXSLJZSA-N O=C(c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C48H32O31/c49-15-1-9(42(66)67)2-21(27(15)55)74-38-14(7-20(54)32(60)37(38)65)47(72)79-48-41-40(77-45(70)12-5-18(52)30(58)35(63)25(12)26-13(46(71)78-41)6-19(53)31(59)36(26)64)39-22(75-48)8-73-43(68)10-3-16(50)28(56)33(61)23(10)24-11(44(69)76-39)4-1 1104.09 BXGC0049515 n.a C32H40O18 CSRRWPAMFHNUSX-DALANRPMSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H40O18/c1-44-29(43)16-10-46-30(22-14(9-33)4-5-15(16)22)50-32-28(42)26(40)24(38)20(49-32)12-47-31-27(41)25(39)23(37)19(48-31)11-45-21(36)7-3-13-2-6-17(34)18(35)8-13/h2-4,6-8,10,15,19-20,22-28,30-35,37-42H,5,9,11-12H2,1H3/b7-3+/t15-,19-,20-,22-, methyl (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 712.22 71552449 CHEMBL2316917 BXGC0049516 Kainic Acid C10H15NO4 VLSMHEGGTFMBBZ-OOZYFLPDSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)C(=C)C InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate 213.1 10255 KAI 50002369 CHEMBL275040 BXGC0049517 Sinenofuranol C15H26O2 ABYYDYWFVSHNAX-UHFFFAOYSA-N OCC1CCC2C31CC(C(O3)(C)C)CCC2C InChI=1S/C15H26O2/c1-10-4-5-11-8-15(17-14(11,2)3)12(9-16)6-7-13(10)15/h10-13,16H,4-9H2,1-3H3 238.19 5321323 BXGC0049518 S-Japonin C19H28O3S HDHDUJDLKYTRAS-IXTLPNJZSA-N CS/C=C\C(=O)O[C@@H]1C[C@H](C)[C@@]2([C@H](C1)CC(=O)C(=C(C)C)C2)C InChI=1S/C19H28O3S/c1-12(2)16-11-19(4)13(3)8-15(9-14(19)10-17(16)20)22-18(21)6-7-23-5/h6-7,13-15H,8-11H2,1-5H3/b7-6-/t13-,14+,15+,19+/m0/s1 [(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate 336.18 101316797 BXGC0049519 (7aR)-13,13aalpha-Dihydro-7aalpha-methoxy-9,10-dimethoxy-3,3-dimethyl-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one C24H24O7 ASZODYHAJFTQPK-HYBUGGRVSA-N CO[C@@]12[C@@H](COc3c1cc(OC)c(c3)OC)Oc1c(C2=O)ccc2c1C=CC(O2)(C)C InChI=1S/C24H24O7/c1-23(2)9-8-13-16(31-23)7-6-14-21(13)30-20-12-29-17-11-19(27-4)18(26-3)10-15(17)24(20,28-5)22(14)25/h6-11,20H,12H2,1-5H3/t20-,24-/m1/s1 424.15 100970022 BXGC0049520 Thunbergen C20H32 DMHADBQKVWXPPM-ZTAOLZRRSA-N C/C/1=C/CC/C(=C\C/C=C(\C=C/[C@@H](CC1)C(C)C)/C)/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10-,19-11-/t20-/m0/s1 (1Z,3Z,6Z,10Z,14S)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 272.25 91700317 BXGC0049521 4-Propoxybenzoic Acid C10H12O3 GDFUWFOCYZZGQU-UHFFFAOYSA-N CCCOc1ccc(cc1)C(=O)O InChI=1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12) 4-propoxybenzoic acid 180.08 138500 CHEMBL112328 BXGC0049522 3-[6-O-(3,4,5-Trihydroxybenzoyl)-2-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]-2,3',4,4',6-pentahydroxybenzophenone C33H28O17 KLKOBSQIPPYKDT-JMPMIDNKSA-N Oc1ccc(cc1)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)33(47)50-31-29(45)27(43)22(11-48-32(46)14-8-20(39)26(42)21(40)9-14)49-30(31)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2/t22-,27-,29+,30+,31-/m1/s1 [(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 696.13 102076688 BXGC0049523 4H-PYRAN-4-ONE C5H4O2 CVQUWLDCFXOXEN-UHFFFAOYSA-N O=c1ccocc1 InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H pyran-4-one 96.02 7968 BXGC0049524 9,12,15-OCTADECATRIENAL C18H30O TUCMDDWTBVMRTP-PCMISOECSA-N O=CCCCCCCC/C=C\C/C=C/C/C=C\CC InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3/b4-3-,7-6+,10-9- (9Z,12E,15Z)-octadeca-9,12,15-trienal 262.23 6433993 BXGC0049525 Labriformidin C29H36O11 WSTYKMSHUMUSAY-HBXZBPGDSA-N C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@H]1[C@H](O2)C[C@]2([C@H](C1)C[C@H]1[C@@]3([C@@H]2[C@H](O)C(=O)[C@]2([C@]3(O)CC[C@@H]2C2=CC(=O)OC2)C)O1)C)O InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-, 560.23 441861 BXGC0049526 Heptyl isovalerate C12H24O2 NPBMPHKEFVCCEY-UHFFFAOYSA-N CCCCCCCOC(=O)CC(C)C InChI=1S/C12H24O2/c1-4-5-6-7-8-9-14-12(13)10-11(2)3/h11H,4-10H2,1-3H3 heptyl 3-methylbutanoate 200.18 91850 BXGC0049527 Symplocososide E C65H98O23 BHCRZMBVGQMTHN-QIFHNBKDSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C/c2ccccc2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([ InChI=1S/C65H98O23/c1-11-13-27-80-56(79)50-48(85-57-45(73)43(71)37(30-67)82-57)47(75)49(86-58-46(74)44(72)42(70)36(29-66)81-58)59(87-50)83-40-24-25-62(8)38(61(40,6)7)23-26-63(9)39(62)21-20-34-35-28-60(4,5)53(84-41(69)22-19-33-17-15-14-16-18-33)54(88-55(78 butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3 1246.65 21574250 CHEMBL507867 BXGC0049528 N-[2-(4-prenyloxyphenyl)ethyl]tiglamide C18H25NO2 VKVSQOIICDPVQR-PJQLUOCWSA-N C/C=C(/C(=NCCc1ccc(cc1)OCC=C(C)C)O)\C InChI=1S/C18H25NO2/c1-5-15(4)18(20)19-12-10-16-6-8-17(9-7-16)21-13-11-14(2)3/h5-9,11H,10,12-13H2,1-4H3,(H,19,20)/b15-5+ (E)-2-methyl-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]but-2-enamide 287.19 101683175 BXGC0049529 Isoafrormosin C17H14O5 SELGEUSJRWRBQR-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2OC)O InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-16-12(15(13)19)7-8-14(18)17(16)21-2/h3-9,18H,1-2H3 7-hydroxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one 298.08 5319771 CHEMBL477720 BXGC0049530 n.a C48H74O19 VZJNPGYJSOCURD-NUYHNCLYSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2([C@@H]([C@H]1O)O)C)CC[C@](C3=O)(C)c1ccoc1C InChI=1S/C48H74O19/c1-21-27(13-15-59-21)47(5)14-12-28-26(44(47)54)11-10-25-16-29(38(51)45(55)48(25,28)6)63-34-17-30(56-7)41(22(2)60-34)65-35-18-31(57-8)42(23(3)61-35)66-36-19-32(58-9)43(24(4)62-36)67-46-40(53)39(52)37(50)33(20-49)64-46/h10,13,15,22-24,26, (2R,4aS,4bR,5S,6R,7R,10aR)-5,6-dihydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy 954.48 24775701 BXGC0049531 Lucidadiol C30H48O3 AZPOACUDFJKUHJ-GPEQXWBKSA-N OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1 (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 456.36 10789991 50356924 CHEMBL1915764 BXGC0049532 n.a C20H42 GGYKPYDKXLHNTI-VAMGGRTRSA-N CC[C@H](CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3/t18-,19-,20-/m1/s1 282.33 134160144 BXGC0049533 n.a C29H48O2 HMMVBUVVQLUGQA-DJCCBYOJSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22-,23-,24-,25-,26-,28-,29-/m1/s1 428.37 124397277 BXGC0049534 oridonin C20H28O6 SDHTXBWLVGWJFT-PPPHSJDKSA-N C=C1[C@@H]2CC[C@@H]3C(C1=O)([C@@H]2O)[C@]1(O)OCC23[C@H](O)CCC([C@H]2[C@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,15+,16+,18?,19?,20+/m0/s1 364.19 102058013 BXGC0049535 Retamine C15H26N2O JMXNBIDTNISOTA-VQJWOFKYSA-N O[C@@H]1CCCN2[C@@H]1[C@H]1C[C@@H](C2)[C@@H]2N(C1)CCCC2 InChI=1S/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/t11-,12-,13+,14+,15+/m0/s1 250.2 12309660 BXGC0049536 anisodamine C17H23NO4 WTQYWNWRJNXDEG-RBZJEDDUSA-N OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)O InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1 [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate 305.16 6918612 CHEMBL2165224 BXGC0049537 OLEANOLIC ACID C30H48O3 MIJYXULNPSFWEK-JZQYXDLISA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.36 7048528 BXGC0049538 2,6-Dimethoxy-4-(2-hydroxyethyl)phenyl beta-D-glucopyranoside C16H24O9 PSZXKZGDJMPMIO-SSZWKKLZSA-N OCCc1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O9/c1-22-9-5-8(3-4-17)6-10(23-2)15(9)25-16-14(21)13(20)12(19)11(7-18)24-16/h5-6,11-14,16-21H,3-4,7H2,1-2H3/t11-,12-,13+,14-,16+/m1/s1 (2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 360.14 10959332 CHEMBL2332680 BXGC0049539 carasinol B C56H44O13 RAUCCLKIJHMTND-HFRYPGABSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(cc(c2)O)[C@H]1[C@@H](O[C@@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55(52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(51)30-7-15-36(60)16-8-30/h1-2 5-[(2S,3R,4S,5R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol 924.28 11309056 BXGC0049540 (2S,2's,3R)-5,5',7,7'-Tetrahydroxy-2,2'-Bis(4-Hydroxyphenyl)-3,8'-Bichroman-4,4'-Dione C30H22O10 MXEIKUWMKSYEII-DETITRACSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-11,22,27,29,31-36H,12H2/t22-,27-,29+/m0/s1 (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 542.12 467746 CHEMBL456859 BXGC0049541 n.a C15H24O8 WTAMLWRKDUICLU-NWNGOKGJSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](O)CC3)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H24O8/c1-6-5-21-14(10-7(6)2-3-8(10)17)23-15-13(20)12(19)11(18)9(4-16)22-15/h5,7-20H,2-4H2,1H3/t7-,8+,9+,10+,11+,12-,13+,14+,15-/m1/s1 332.15 BXGC0049542 Delta-Tocotrienol C27H40O2 ODADKLYLWWCHNB-LDYBVBFYSA-N C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)\C InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 (2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol 396.3 5282350 CHEMBL121305 BXGC0049543 Flavenochromane A C25H28O7 SUOZNAKMRAJWAA-JTHBVZDNSA-N Oc1cc2OC(C)(C)CCc2cc1[C@H]1Oc2c3CCC(Oc3cc(c2C(=O)[C@@H]1O)O)(C)C InChI=1S/C25H28O7/c1-24(2)7-5-12-9-14(15(26)10-17(12)31-24)23-21(29)20(28)19-16(27)11-18-13(22(19)30-23)6-8-25(3,4)32-18/h9-11,21,23,26-27,29H,5-8H2,1-4H3/t21-,23+/m0/s1 (2R,3R)-3,5-dihydroxy-2-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one 440.18 11351168 BXGC0049544 n.a C20H17NO5 OHXBMJJPRDNBSJ-UHFFFAOYSA-N COc1c(OC)ccc2c1c(O)c1c(c2)c2cc3OCOc3cc2CN1 InChI=1S/C20H17NO5/c1-23-14-4-3-10-5-13-12-7-16-15(25-9-26-16)6-11(12)8-21-18(13)19(22)17(10)20(14)24-2/h3-7,21-22H,8-9H2,1-2H3 351.11 BXGC0049545 n.a C21H22O6 CIYZXQSKZRSLTE-YMQVBBKESA-N C=CC[C@@]12[C@H]3OC[C@@H]1[C@H]([C@@H]2C(=O)C(=C3OC)OC)c1ccc2c(c1)OCO2 InChI=1S/C21H22O6/c1-4-7-21-12-9-25-20(21)19(24-3)18(23-2)17(22)16(21)15(12)11-5-6-13-14(8-11)27-10-26-13/h4-6,8,12,15-16,20H,1,7,9-10H2,2-3H3/t12-,15-,16-,20+,21-/m1/s1 370.14 BXGC0049546 Gypenoside LV C47H80O17 WREQJDVTFWRQRF-FDYDCUPMSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-23(2)9-8-15-46(7,64-42-39(58)36(55)34(53)28(62-42)21-60-40-37(56)32(51)26(50)20-59-40)25-12-16-44(5)24(25)10-11-30-45(44,6)17-13-29-43(3,4)31(14-18-47(29,30)22-49)63-41-38(57)35(54)33(52)27(19-48)61-41/h9,24-42,48-58H,8,10-22H2,1-7H3 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1 916.54 5317883 BXGC0049547 Taurin C15H20O3 RSDQBPGKMDFRHH-MJVIGCOGSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)CCC1=O)C InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,13H,4-7H2,1-3H3/t9-,10-,13-,15-/m0/s1 (3S,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione 248.14 211707 BXGC0049548 phenylnonanoic acid C15H22O2 COYMEIBAQDZJCT-UHFFFAOYSA-N CCCCCCCC(c1ccccc1)C(=O)O InChI=1S/C15H22O2/c1-2-3-4-5-9-12-14(15(16)17)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3,(H,16,17) 2-phenylnonanoic acid 234.16 19609332 BXGC0049549 3Beta-O-(Beta-D-Sarmentosyl)-14-Hydroxy-5Beta-14Beta-Card-20(22)-Enolide C30H46O7 YBZZSZQZDODUAA-NOGJFSSHSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24+,26+,27+,28+,29-,30+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 518.32 16756311 CHEMBL229533 BXGC0049550 n.a C23H28O7 DFCLHINCVSRYBX-FFKUEPJISA-N C/C/1=C/[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)C(=C)C)C[C@]2([C@@H](C[C@@H]1OC(=O)C(=C)C)O2)C InChI=1S/C23H28O7/c1-11(2)20(24)27-15-9-18-23(7,30-18)10-17(29-21(25)12(3)4)19-14(6)22(26)28-16(19)8-13(15)5/h8,15-19H,1,3,6,9-10H2,2,4-5,7H3/b13-8-/t15-,16-,17+,18+,19-,23-/m0/s1 416.18 BXGC0049551 epitaondiol C27H40O3 LRMHPGVONLYGQD-GGQWBCBCSA-N Oc1cc2C[C@H]3[C@](Oc2c(c1)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20+,21+,22-,25-,26+,27-/m0/s1 412.3 156834 BXGC0049552 Aconitine C34H47NO11 XFSBVAOIAHNAPC-WSORPINJSA-N COC[C@@]12CN(CC)[C@@H]3C4(C2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@@H](C[C@H]1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23+,24+,25?,26+,27+,28-,29+,3 645.31 6419868 BXGC0049553 7-oxo-11-Octadecenoic acid C18H32O3 VWEWTQPRFPEQEU-FPLPWBNLSA-N CCCCCC/C=C\CCCC(=O)CCCCCC(=O)O InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-11-14-17(19)15-12-10-13-16-18(20)21/h7-8H,2-6,9-16H2,1H3,(H,20,21)/b8-7- (Z)-7-oxooctadec-11-enoic acid 296.24 14861231 BXGC0049554 1-oxo-3beta-hydroxyolean-18-ene C30H48O2 PKZZYOJERITBAM-HBSCMMAFSA-N O[C@H]1CC(=O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h18-19,21-23,31H,9-17H2,1-8H3/t19-,21+,22+,23+,27-,28-,29-,30+/m1/s1 (3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-2H-picen-1-one 440.37 52950910 CHEMBL1773213 BXGC0049555 (z,e)-farnesoic acid C15H24O2 WJHFZYAELPOJIV-UBWQMIQVSA-N C/C(=C\CC/C(=C\C(=O)O)/C)/CCC=C(C)C InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/b13-9+,14-11- (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid 236.18 15559241 CHEMBL170240 BXGC0049556 n.a C36H38N2O6 FFMSDFHGOKKUKH-IZLXSDGUSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1OC)OC InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(41-3)35(42-4)36-34(24)28(38)16-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)15-27-26-20-32(44-36)31(40-2)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1 594.27 BXGC0049557 Amaranthin C30H34N2O19 HNGVOGUQLNOBKK-VSISWFCLSA-N OC[C@H]1O[C@@H](Oc2cc3C[C@H](N(c3cc2O)/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46, (2S)-4-[(E)-2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid 726.18 14428905 BXGC0049558 2-(2-((1R,4As,5R,8As)-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Ethyl)But-2-Ene-1,4-Diol C20H34O3 FUHGIRXMYOFRFO-MBLHVHFBSA-N OC/C=C(/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)CO)\CO InChI=1S/C20H34O3/c1-15-5-8-18-19(2,14-23)10-4-11-20(18,3)17(15)7-6-16(13-22)9-12-21/h9,17-18,21-23H,1,4-8,10-14H2,2-3H3/b16-9-/t17-,18-,19+,20+/m1/s1 (Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol 322.25 44577208 CHEMBL468763 BXGC0049559 dexyloprimulanin C41H66O13 VOIGCSMGEYQVKM-MYTRQUKFSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-35(2)23-7-11-38(5)24(8-12-41-25-15-36(3,19-43)13-14-40(25,20-51-41)26(44)16-39(38,41)6)37(23,4)10-9-27(35)54-33-31(48)29(46)22(18-50-33)53-34-32(49)30(47)28(45)21(17-42)52-34/h19,21-34,42,44-49H,7-18,20H2,1-6H3/t21-,22+,23+,24-,25-,2 766.45 101961815 BXGC0049560 n.a C20H25NO3 WCGQPPIMPLNHFG-KZZIEOHUSA-N O=C1C[C@@]2(C)CN3C4C5(C1)C2C3CC12C5[C@H](O)C([C@@H](C41)O)C(=C)C2 InChI=1S/C20H25NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h10-17,23-24H,1,3-7H2,2H3/t10?,11?,12?,13-,14+,15?,16?,17?,18-,19?,20?/m0/s1 327.18 5318032 BXGC0049561 15-Oxofabiaimbricatan C15H24O2 GPFRHIGJCKPKHZ-VZZFWQQMSA-N O=CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@H]2C(O)(C)C InChI=1S/C15H24O2/c1-10-4-7-14(15(2,3)17)13-8-11(9-16)5-6-12(10)13/h8-10,12-14,17H,4-7H2,1-3H3/t10-,12+,13+,14-/m1/s1 (4aS,5R,8R,8aR)-8-(2-hydroxypropan-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde 236.18 101672367 BXGC0049562 L-1-Deoxynojirimycin C6H13NO4 LXBIFEVIBLOUGU-FSIIMWSLSA-N OC[C@@H]1NC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m0/s1 (2S,3S,4S,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol 163.08 44387838 50163447 CHEMBL369297 BXGC0049563 9-(1,3-Benzodioxole-5-yl)nona-2,4,8-trienoic acid methyl ester C17H18O4 HLJZJOPIVFTQNX-NFGBADIGSA-N COC(=O)/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2 InChI=1S/C17H18O4/c1-19-17(18)9-7-5-3-2-4-6-8-14-10-11-15-16(12-14)21-13-20-15/h3,5-12H,2,4,13H2,1H3/b5-3+,8-6+,9-7+ 286.12 10827065 CHEMBL2414113 BXGC0049564 Macrostemonoside G C45H74O20 KHMNHEWRQXPLNO-VNDSTTPBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CCC(=C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h19-42,46-58H,1,5-17H2,2- 934.48 101923511 BXGC0049565 4-methylcholest-7-en-3-ol C28H48O LMYZQUNLYGJIHI-CEYCLBAKSA-N CC(CCCC(C1CCC2[C@]1(C)CCC1C2=CCC2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19?,20-,22?,23?,24?,25?,26-,27+,28-/m0/s1 (3S,4S,10S,13R)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 400.37 440562 BXGC0049566 8'-epi-cleomiscosin A C20H18O8 OCBGWPJNUZMLCA-DOTOQJQBSA-N OC[C@@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1 InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17+/m0/s1 (2S,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one 386.1 11200016 BXGC0049567 Laurotetanine C19H21NO4 GVVXPMORGFYVOO-ZDUSSCGKSA-N COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@@H]3NCC2)O InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1 (6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol 327.15 31415 CHEMBL464098 BXGC0049568 2alpha,5alpha,10beta-Triacetoxy-14beta-(2-methyl)butyryloxytaxa-4(20),11-diene C31H46O8 USNOOZXSAIYFCE-XQOWVITFSA-N CC[C@@H](C(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@H](CC[C@]1(C[C@@H]2OC(=O)C)C)OC(=O)C)(C)C)C)C InChI=1S/C31H46O8/c1-11-16(2)29(35)39-23-14-17(3)25-24(37-20(6)33)15-31(10)13-12-22(36-19(5)32)18(4)26(31)28(38-21(7)34)27(23)30(25,8)9/h16,22-24,26-28H,4,11-15H2,1-3,5-10H3/t16-,22-,23-,24-,26-,27-,28-,31-/m0/s1 546.32 11049885 CHEMBL465852 BXGC0049569 Triterpenoid C30H48O7S XBZYWSMVVKYHQN-MYPRUECHSA-N O[C@H]1CC[C@]2([C@H]([C@]1(C)COS(=O)(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 552.31 451674 BXGC0049570 alismol C15H24O BUPJOLXWQXEJSQ-SOUVJXGZSA-N C=C1CCC(=C[C@H]2[C@H]1CC[C@@]2(C)O)C(C)C InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15+/m0/s1 (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol 220.18 102113807 BXGC0049571 heteratisine C22H33NO5 YPSAOPXJHSESSR-BRFWGKJWSA-N CO[C@H]1CC[C@@]2(C3[C@]41C(N(C2)CC)[C@H]([C@H]3O)[C@@]1(C2[C@H]4C[C@H](CC1)OC2=O)O)C InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14?,15-,16+,17?,18?,20-,21+,22-/m0/s1 391.24 118701059 BXGC0049572 Gypenoside XVII C48H82O18 ZRBFCAALKKNCJG-SJYBZOGZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dode 946.55 44584555 CHEMBL504441 BXGC0049573 3,5,6,7-Tetramethoxy-2-(4-Methoxyphenyl)Chromen-4-One C20H20O7 OWNRDLYPIYHOQK-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)OC InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)17-20(26-5)16(21)15-13(27-17)10-14(23-2)18(24-3)19(15)25-4/h6-10H,1-5H3 3,5,6,7-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one 372.12 521171 CHEMBL463156 BXGC0049574 (+)-5-Methoxy-9-O-demethylhomolycorine C18H21NO5 YOFVRVTXKMQUBA-MWDXBVQZSA-N CO[C@H]1C=C2CCN([C@H]2[C@H]2[C@@H]1OC(=O)c1c2cc(c(c1)O)OC)C InChI=1S/C18H21NO5/c1-19-5-4-9-6-14(23-3)17-15(16(9)19)10-8-13(22-2)12(20)7-11(10)18(21)24-17/h6-8,14-17,20H,4-5H2,1-3H3/t14-,15-,16+,17+/m0/s1 (5S,5aS,11bS,11cS)-9-hydroxy-5,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one 331.14 15214954 BXGC0049575 n.a C42H68O12 BQLPUYQXXWSPDJ-XJUCRRKPSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)C)O[C@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@]2(C)CC[C@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H68O12/c1-21-28(44)31(47)33(54-34-32(48)30(46)29(45)24(20-43)52-34)35(51-21)53-27-12-13-39(6)25(38(27,4)5)11-14-41(8)26(39)10-9-22-23-19-37(2,3)15-17-42(23,36(49)50)18-16-40(22,41)7/h9,21,23-35,43-48H,10-20H2,1-8H3,(H,49,50)/t21-,23+,24+,25-,2 764.47 BXGC0049576 Dammar-20(22),24-Diene-3Beta,6Alpha,12Beta-Triol C30H50O3 JKPOYAJYRYOGBN-DUVBXBALSA-N CC(=CC/C=C(/[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)\C)C InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10-11,20-26,31-33H,9,12-17H2,1-8H3/b19-11+/t20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol 458.38 57391948 CHEMBL1939360 BXGC0049577 (-)-Corycavine C21H21NO5 WOLWLEQYUFDNTA-LBPRGKRZSA-N CN1CCc2cc3OCOc3cc2C(=O)[C@H](c2c(C1)c1OCOc1cc2)C InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m0/s1 367.14 90478581 BXGC0049578 gallicadiol C15H22O3 DGIMMEWTLSCNGO-DMLGPZFASA-N CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC2)C)C)O InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,9-13,16H,5-7H2,1-3H3/t9-,10-,11+,12+,13-,15-/m0/s1 (3S,3aS,5aR,6R,9aS,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 250.16 482787 CHEMBL270743 BXGC0049579 2,5-Imino-2,5,6-Trideoxy-D-Gulo-Heptitol C7H15NO4 AGFACLQFIYFFOI-BWBBJGPYSA-N OCC[C@H]1N[C@H]([C@@H]([C@H]1O)O)CO InChI=1S/C7H15NO4/c9-2-1-4-6(11)7(12)5(3-10)8-4/h4-12H,1-3H2/t4-,5+,6+,7+/m1/s1 (2R,3S,4S,5S)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol 177.1 44593591 50259958 CHEMBL464569 BXGC0049580 laxogenin C27H42O4 WOJKRRDDERNLBU-BOYSPROGSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC(=O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,23+,24+,25-,26+,27-/m1/s1 430.31 10950057 BXGC0049581 Triptersinin E C36H41NO12 HEBKEDIHKXTFHU-ZTCWJRADSA-N CC(=O)OC[C@]12[C@H](CC[C@]([C@@]32OC([C@H]([C@H]([C@H]1OC(=O)c1cccnc1)OC(=O)C)[C@H]3OC(=O)C)(C)C)(C)O)OC(=O)/C=C\c1ccccc1 InChI=1S/C36H41NO12/c1-21(38)44-20-35-26(47-27(41)15-14-24-11-8-7-9-12-24)16-17-34(6,43)36(35)30(46-23(3)40)28(33(4,5)49-36)29(45-22(2)39)31(35)48-32(42)25-13-10-18-37-19-25/h7-15,18-19,26,28-31,43H,16-17,20H2,1-6H3/b15-14-/t26-,28+,29+,30+,31+,34-,35-,36 679.26 71524358 CHEMBL2335694 BXGC0049582 n.a C18H26O5 JEEMXIZVKNXKNM-LSFSDZQMSA-N CC(=O)OC[C@]12CCC(=C[C@@H]1O[C@@H]1C3([C@@]2(C)[C@@H](O)[C@H]1O)CC3)C InChI=1S/C18H26O5/c1-10-4-5-18(9-22-11(2)19)12(8-10)23-15-13(20)14(21)16(18,3)17(15)6-7-17/h8,12-15,20-21H,4-7,9H2,1-3H3/t12-,13+,14-,15-,16+,18+/m0/s1 322.18 125037471 BXGC0049583 dregeoside B C53H90O22 CEJNPQORURWPJT-UHFFFAOYSA-N COC1CC(OC2CCC3(C(C2)CCC2(C3CC(OC(=O)CC(C)C)C3(C2(O)CCC3(O)C(O)C)C)O)C)OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)OC1OC(CO)C(C(C1O)O)O)C InChI=1S/C53H90O22/c1-24(2)18-36(56)72-35-22-34-49(7)14-13-30(19-29(49)12-15-52(34,62)53(63)17-16-51(61,28(6)55)50(35,53)8)70-37-20-31(64-9)43(25(3)67-37)73-38-21-32(65-10)44(26(4)68-38)74-48-42(60)46(66-11)45(27(5)69-48)75-47-41(59)40(58)39(57)33(23-54)7 [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodeca 1078.59 164214 BXGC0049584 tunicyclin D C44H60N12O9 RXDUUZAJNVJIAD-LIDFJZNPSA-N CC[C@@H]([C@@H]1N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](N=C(O)CN=C(O)[C@@H](N=C([C@@H](N=C([C@H]2N(C(=O)[C@H]3N(C1=O)CCC3)CCC2)O)Cc1c[nH]c2c1cccc2)O)Cc1[nH]cnc1)C(C)C)C InChI=1S/C44H60N12O9/c1-5-24(4)37-44(65)56-15-9-13-33(56)43(64)55-14-8-12-32(55)41(62)51-29(16-25-19-47-28-11-7-6-10-27(25)28)39(60)50-30(17-26-20-46-22-49-26)38(59)48-21-35(58)53-36(23(2)3)42(63)52-31(18-34(45)57)40(61)54-37/h6-7,10-11,19-20,22-24,29-33, 900.46 50906290 CHEMBL1651120 BXGC0049585 n.a C22H30N2O3 KYFFDWMRQAXSTR-IPICDUNHSA-N COC(=O)[C@]12NN=C[C@H]1/C=C\C[C@]([C@@H](CCC2=C)C)(C)CCc1cocc1 InChI=1S/C22H30N2O3/c1-16-7-8-17(2)22(20(25)26-4)19(14-23-24-22)6-5-11-21(16,3)12-9-18-10-13-27-15-18/h5-6,10,13-16,19,24H,2,7-9,11-12H2,1,3-4H3/b6-5-/t16-,19-,21-,22-/m1/s1 370.23 BXGC0049586 n.a C53H84O24 WDTDNDCKPMAESS-UFDAZMDBSA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@@H]([C@@]2(C)CO)CC[C@@]2([C@H]3CC=C3[C@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C[C@@H]2O[C@H]2OC[C@@H]([C@H]([C@H]2O)O)O)C(=O)O)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C)[C@H]([C InChI=1S/C53H84O24/c1-21-30(57)33(60)38(65)44(71-21)76-40-34(61)32(59)25(18-54)72-45(40)77-41-36(63)35(62)39(42(66)67)75-46(41)73-28-11-12-50(4)26(51(28,5)20-55)10-13-53(7)27(50)9-8-22-23-16-48(2,47(68)69)17-29(49(23,3)14-15-52(22,53)6)74-43-37(64)31(58)2 1104.54 BXGC0049587 Caesalpinin M C25H34O9 URAXMDRNBWMLGC-DKRRIRPNSA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)C)[C@H](O)[C@@]1([C@]2(C)[C@H](CCC1(C)C)OC(=O)C)O InChI=1S/C25H34O9/c1-12(26)33-17-7-9-23(3,4)25(30)21(28)20(34-13(2)27)19-15(24(17,25)5)11-16-14(8-10-32-16)18(19)22(29)31-6/h8,10,15,17-21,28,30H,7,9,11H2,1-6H3/t15-,17-,18+,19+,20+,21-,24-,25+/m0/s1 methyl (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,6-diacetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate 478.22 11583788 BXGC0049588 n.a C25H30O10 PDRMUDPRIABQRI-LLCRWXGJSA-N COC(=O)O[C@@H]1C=C2C(=C([C@H]3[C@@H]1[C@H]1C(=O)[C@H](C)O[C@H]4[C@@]1([C@](C3)(C)C(=O)O4)O)C)CC(=O)OC2(C)C InChI=1S/C25H30O10/c1-10-12-7-16(26)35-23(3,4)14(12)8-15(33-22(29)31-6)17-13(10)9-24(5)20(28)34-21-25(24,30)18(17)19(27)11(2)32-21/h8,11,13,15,17-18,21,30H,7,9H2,1-6H3/t11-,13-,15+,17-,18-,21+,24-,25-/m0/s1 490.18 BXGC0049589 n.a C15H24N2O2 GIQKWLHFWBBSSV-QNSTZXKLSA-N O[C@H]1CC(=O)N2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1)CCCC2 InChI=1S/C15H24N2O2/c18-12-6-14-10-5-11(9-17(14)15(19)7-12)13-3-1-2-4-16(13)8-10/h10-14,18H,1-9H2/t10-,11-,12+,13+,14-/m0/s1 264.18 BXGC0049590 Sardonialactone A C15H22O4 AMJWETXZSCUEDM-KISBCMQVSA-N C[C@H]1C=C2C(=O)OC[C@@]2([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)O InChI=1S/C15H22O4/c1-8-4-11-13(17)19-7-15(11,18)12(16)10-6-14(2,3)5-9(8)10/h4,8-10,12,16,18H,5-7H2,1-3H3/t8-,9+,10+,12-,15+/m0/s1 (5R,5aR,8aR,9S,9aS)-9,9a-dihydroxy-5,7,7-trimethyl-5,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 266.15 21724722 BXGC0049591 Hastifolin B C29H36O6 XQGYANBBQXYPGU-YNPJLNQOSA-N O=C1OC[C@]2(C1)CC[C@]1([C@](O2)(C)C[C@@H]([C@@]2([C@@H]1CCC[C@@]12CO1)C)OC(=O)/C=C/c1ccccc1)C InChI=1S/C29H36O6/c1-25-14-15-28(17-24(31)32-18-28)35-26(25,2)16-22(27(3)21(25)10-7-13-29(27)19-33-29)34-23(30)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,21-22H,7,10,13-19H2,1-3H3/b12-11+/t21-,22+,25-,26+,27+,28-,29+/m1/s1 480.25 50908026 BXGC0049592 Glycyrrhisoflavanone C21H20O6 OTJMSWBNEUNNEW-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)C(CO2)c1cc(O)c2c(c1)C=CC(O2)(C)C InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3 7-hydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-5-methoxy-2,3-dihydrochromen-4-one 368.13 5317762 BXGC0049593 n.a C29H35N2 ZNWVDIROEWRDJT-DARPEHSRSA-N CC(CCN1C=C[C](c2c1cccc2)/C=c/1\ccn(c2c1cccc2)CCC(C)C)C InChI=1S/C29H35N2/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3/b24-21+ 411.28 BXGC0049594 beta-Jonone C13H20O PSQYTAPXSHCGMF-UHFFFAOYSA-N CC(=O)C=CC1=C(C)CCCC1(C)C InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one 192.15 26955 CHEMBL3184146 BXGC0049595 Chlorobutanol C4H7Cl3O OSASVXMJTNOKOY-UHFFFAOYSA-N CC(C(Cl)(Cl)Cl)(O)C InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3 1,1,1-trichloro-2-methylpropan-2-ol 175.96 5977 DB11386 50417941 CHEMBL1439973 BXGC0049596 (+)-gallocatechin-(4alpha->6)-(+)-catechin C30H26O13 SNJZSALXDDQVRR-UJQPEBFZSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O13/c31-12-6-16(34)23-22(7-12)43-30(11-4-18(36)27(40)19(37)5-11)28(41)25(23)24-17(35)9-21-13(26(24)39)8-20(38)29(42-21)10-1-2-14(32)15(33)3-10/h1-7,9,20,25,28-41H,8H2/t20-,25-,28-,29+,30+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 594.14 72193636 BXGC0049597 n.a C24H34O7 LAMMZPFXVZNLLB-WGNYYXNJSA-N CC1=CCC[C@](C)(O)[C@@H](OC(=O)C)C[C@H]2[C@H]([C@H](C(=CCC1)C)OC(=O)C)OC(=O)C2=C InChI=1S/C24H34O7/c1-14-9-7-11-15(2)21(30-18(5)26)22-19(16(3)23(27)31-22)13-20(29-17(4)25)24(6,28)12-8-10-14/h10-11,19-22,28H,3,7-9,12-13H2,1-2,4-6H3/t19-,20+,21+,22-,24+/m1/s1 434.23 BXGC0049598 Triptofordin B2 C33H36O11 NYRHSWLZSNQMFY-FXAYQNHGSA-N CC(=O)OC1C2C(OC(=O)c3ccccc3)C([C@]3(C1(OC2(C)C)C(C)(O)CC(=O)[C@@H]3OC(=O)C)C)OC(=O)c1ccccc1 InChI=1S/C33H36O11/c1-18(34)40-25-22(36)17-31(5,39)33-26(41-19(2)35)23(30(3,4)44-33)24(42-28(37)20-13-9-7-10-14-20)27(32(25,33)6)43-29(38)21-15-11-8-12-16-21/h7-16,23-27,39H,17H2,1-6H3/t23?,24?,25-,26?,27?,31?,32-,33?/m0/s1 608.23 5322126 BXGC0049599 n.a C33H24O10 OMSCDSVGCQUALL-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2)O)c1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)O InChI=1S/C33H24O10/c1-39-19-10-6-16(7-11-19)25-15-22(35)21-14-24(37)28(33(41-3)32(21)42-25)29-30(38)27-23(36)12-20(40-2)13-26(27)43-31(29)17-4-8-18(34)9-5-17/h4-15,34,36-37H,1-3H3 580.14 BXGC0049600 2,7-dimethyloct-3-en-5-yne C10H16 FGLNIYXXYPEICN-FNORWQNLSA-N CC(/C=C/C#CC(C)C)C InChI=1S/C10H16/c1-9(2)7-5-6-8-10(3)4/h5,7,9-10H,1-4H3/b7-5+ (E)-2,7-dimethyloct-3-en-5-yne 136.13 5358333 BXGC0049601 O-Methylptelefolonium C18H22NO4 GZDGTOJAUNXBGU-UHFFFAOYSA-N COc1c2cc(OC)cc(c2n(c2=[O+]C(Cc12)C(=C)C)C)OC InChI=1S/C18H22NO4/c1-10(2)14-9-13-17(22-6)12-7-11(20-4)8-15(21-5)16(12)19(3)18(13)23-14/h7-8,14H,1,9H2,2-6H3/q+1 4,6,8-trimethoxy-9-methyl-2-prop-1-en-2-yl-2,3-dihydrofuro[2,3-b]quinolin-9-ium 316.15 148759 BXGC0049602 Guajavarin C20H18O11 PZZRDJXEMZMZFD-ZMQFRBSTSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17+,20+/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 434.08 5481217 CHEMBL3349974 BXGC0049603 n.a C36H56O10 UYNHRZXJQLCNOX-KJSKRPSOSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H]([C@@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O10/c1-18(2)19-9-14-36(31(43)44)16-15-33(4)20(25(19)36)7-8-22-32(3)12-11-24(35(6,30(41)42)23(32)10-13-34(22,33)5)46-29-28(40)27(39)26(38)21(17-37)45-29/h19-29,37-40H,1,7-17H2,2-6H3,(H,41,42)(H,43,44)/t19-,20+,21+,22+,23+,24+,25+,26+,27-,28+ 648.39 BXGC0049604 Epigeoside C33H44O20 APXGDZYQLQRTPZ-QWNJFFDHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3Cc4c(O)cc(cc4OC3c3ccc(c(c3)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C33H44O20/c1-10-21(39)23(41)26(44)32(48-10)53-30-19(8-34)51-31(28(46)25(30)43)47-9-20-22(40)24(42)27(45)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-6,10,18-46H,7-9H2,1H3/t10-,18?,19+,20+,21-,22+,23+,24-,25+,26+,2 (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 760.24 11968449 BXGC0049605 Cryptophycin 49 C34H41ClN2O8 KBYSXVZAIWIWEC-WOFDPGDDSA-N CCC[C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](Cc2ccc(c(c2)Cl)OC)N=C(/C=C/C[C@H](OC1=O)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C)O InChI=1S/C34H41ClN2O8/c1-5-10-28-34(41)43-26(21(3)30-31(45-30)23-11-7-6-8-12-23)13-9-14-29(38)37-25(32(39)36-19-20(2)33(40)44-28)18-22-15-16-27(42-4)24(35)17-22/h6-9,11-12,14-17,20-21,25-26,28,30-31H,5,10,13,18-19H2,1-4H3,(H,36,39)(H,37,38)/b14-9+/t20-,21 (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-3-propyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 640.26 10722801 BXGC0049606 4beta-acetoxy-10beta,15alpha-dihydroxyprobotryane C17H28O5 XEUSNZUHUUORTO-SJSNFWCWSA-N CC(=O)O[C@H]1C[C@@H](C)[C@H]2[C@]3([C@@H]1C(C)(C)C[C@]3(C)[C@H]([C@@H]2O)O)O InChI=1S/C17H28O5/c1-8-6-10(22-9(2)18)13-15(3,4)7-16(5)14(20)12(19)11(8)17(13,16)21/h8,10-14,19-21H,6-7H2,1-5H3/t8-,10+,11-,12-,13+,14+,16-,17-/m1/s1 312.19 44584588 CHEMBL515327 BXGC0049607 Kaempferol 5-methyl ether C16H12O6 ZWWRUVANJRMPKX-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(cc1)O)O InChI=1S/C16H12O6/c1-21-11-6-10(18)7-12-13(11)14(19)15(20)16(22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one 300.06 5319694 BXGC0049608 Guangsangon J C39H36O9 LCUOWFQWOBWETC-UGNDHHRCSA-N CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1cc2cc(oc2cc1O)c1cc(O)cc(c1)O)C InChI=1S/C39H36O9/c1-19(2)4-6-27-32(43)9-8-28(38(27)46)39(47)37-30(26-7-5-23(40)17-33(26)44)10-20(3)11-31(37)29-14-22-15-35(48-36(22)18-34(29)45)21-12-24(41)16-25(42)13-21/h4-5,7-9,11-18,30-31,37,40-46H,6,10H2,1-3H3/t30-,31+,37-/m1/s1 [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzofuran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone 648.24 11331217 BXGC0049609 4,6-Octadiyn-3-one, 8-[(2R,3S)-3-heptyloxiranyl]- C17H24O2 FLWGFJVPYVWJCO-DLBZAZTESA-N CCCCCCC[C@@H]1O[C@@H]1CC#CC#CC(=O)CC InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h16-17H,3-7,10,13-14H2,1-2H3/t16-,17+/m0/s1 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-one 260.18 11777402 BXGC0049610 enterocin C22H20O10 CTBBEXWJRAPJIZ-VHPBLNRZSA-N COc1cc(=O)oc(c1)[C@H]1[C@@]2(O)[C@H](O)[C@H]3C[C@]1(O)[C@]([C@H]2C(=O)c1ccccc1)(O)C(=O)O3 InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3/t13-,16-,17+,18-,20-,21+,22-/m1/s1 444.11 23654446 BXGC0049611 n.a C30H26O13 HGVVOUNEGQIPMS-BJNPORTCSA-N Oc1cc(O)c2c(c1)O[C@H]([C@H](C2)O[C@@]1(Oc2cc(O)cc(c2[C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2/t25-,27-,28-,29-,30-/m0/s1 594.14 BXGC0049612 Corylidin C20H16O7 QYJUEWQOEZPDIA-UHFFFAOYSA-N Oc1ccc2c(c1)oc1c2c(=O)oc2c1cc1c(c2)OC(C(C1O)O)(C)C InChI=1S/C20H16O7/c1-20(2)18(23)16(22)10-6-11-13(7-14(10)27-20)26-19(24)15-9-4-3-8(21)5-12(9)25-17(11)15/h3-7,16,18,21-23H,1-2H3 368.09 5316096 BXGC0049613 n.a C30H46O7 AOHIGMQGPFTKQX-LPQIEKFGSA-N O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)C=CC(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 518.32 BXGC0049614 n.a C41H68O13 LZRSXNSZMFQNOA-JSDRKFJJSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1CC[C@]23[C@@H](C1(C)C)[C@H](O)C[C@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]([C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)O)C InChI=1S/C41H68O13/c1-19-26(45)28(47)29(48)33(51-19)53-30-27(46)22(44)17-50-34(30)52-24-10-12-41-18-40(41)14-13-37(6)32(39(8)11-9-25(54-39)36(4,5)49)21(43)16-38(37,7)23(40)15-20(42)31(41)35(24,2)3/h19-34,42-49H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24+,25-,26 768.47 BXGC0049615 3,8-Dimethylherbacetin C17H14O7 QEXFTGWTWYZALN-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2OC)O)c1ccc(cc1)O InChI=1S/C17H14O7/c1-22-15-11(20)7-10(19)12-13(21)17(23-2)14(24-16(12)15)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-dimethoxychromen-4-one 330.07 13983738 BXGC0049616 PCGPSWIIRHAQQK-KLBDUKFCSA-N C32H52O5 PCGPSWIIRHAQQK-KLBDUKFCSA-N CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@]1(O)C[C@H](CC2)OC(=O)C)C)[C@@H](CCC(=C)C(C)C)C InChI=1S/C32H52O5/c1-19(2)20(3)9-10-21(4)26-11-12-27-25-17-29(37-23(6)34)32(35)18-24(36-22(5)33)13-16-31(32,8)28(25)14-15-30(26,27)7/h19,21,24-29,35H,3,9-18H2,1-2,4-8H3/t21-,24+,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1 [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate 516.38 90473755 BXGC0049617 7-Methylcapillarisin C17H14O7 SDFLBBYWGIOMBJ-UHFFFAOYSA-N COc1cc2oc(Oc3ccc(cc3)O)cc(=O)c2c(c1OC)O InChI=1S/C17H14O7/c1-21-13-8-12-15(16(20)17(13)22-2)11(19)7-14(24-12)23-10-5-3-9(18)4-6-10/h3-8,18,20H,1-2H3 5-hydroxy-2-(4-hydroxyphenoxy)-6,7-dimethoxychromen-4-one 330.07 5319541 BXGC0049618 Thebacon C20H23NO4 RRJQTGHQFYTZOW-ILWKUFEGSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC=C1OC(=O)C)C InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/t13-,14+,19-,20-/m0/s1 [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate 341.16 11508377 CHEMBL2104751 BXGC0049619 2H-8-(2-hydroxy-1-methoxy-3-methyl-3-buten-1-yl)-7-methoxy-1-benzopyran-2-one C16H18O5 DBPWCIPDCMVUFT-ZBFHGGJFSA-N CO[C@@H](c1c(OC)ccc2c1oc(=O)cc2)[C@@H](C(=C)C)O InChI=1S/C16H18O5/c1-9(2)14(18)16(20-4)13-11(19-3)7-5-10-6-8-12(17)21-15(10)13/h5-8,14,16,18H,1H2,2-4H3/t14-,16+/m1/s1 8-[(1S,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one 290.12 14102500 BXGC0049620 n.a C24H33NO5 XSDJVVZNKHIOBC-PRVJHFKZSA-N O=C(C(C)C)O[C@H]1C(=C)[C@@]2(O)C[C@H]3[C@]41C[C@]1(O)N5[C@H]3[C@]3([C@@H]4[C@H]2O)[C@H]1[C@@](C5)(C)CCC3 InChI=1S/C24H33NO5/c1-11(2)18(27)30-17-12(3)23(28)8-13-15-21-7-5-6-20(4)10-25(15)24(29,19(20)21)9-22(13,17)14(21)16(23)26/h11,13-17,19,26,28-29H,3,5-10H2,1-2,4H3/t13-,14+,15-,16-,17+,19-,20+,21+,22-,23+,24-/m1/s1 415.24 BXGC0049621 (3R,5R)-3,5-Diacetoxy-1,7-Bis(3,4-Dihydroxyphenyl)-Heptane C23H28O8 BWSFBLYFHGZBRQ-RTBURBONSA-N CC(=O)O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O InChI=1S/C23H28O8/c1-14(24)30-18(7-3-16-5-9-20(26)22(28)11-16)13-19(31-15(2)25)8-4-17-6-10-21(27)23(29)12-17/h5-6,9-12,18-19,26-29H,3-4,7-8,13H2,1-2H3/t18-,19-/m1/s1 [(3R,5R)-5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate 432.18 56658314 CHEMBL1824578 BXGC0049622 n.a C44H70O16 BOBNSCBPHRZQNJ-WPKNRVKJSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC)C)C)C(=O)OC)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C44H70O16/c1-39(2)13-15-44(38(54)56-8)16-14-42(5)21(22(44)17-39)9-10-26-40(3)18-23(47)34(41(4,20-46)25(40)11-12-43(26,42)6)60-37-31(52)29(50)32(33(59-37)35(53)55-7)58-36-30(51)28(49)27(48)24(19-45)57-36/h9,22-34,36-37,45-52H,10-20H2,1-8H3/t22-,23 854.47 BXGC0049623 n.a C26H30O9 LUSHRJRLUBDDTB-BLHOTHRASA-N O[C@@H]1OC(=O)C(=C1)[C@@H]1OC(=O)[C@@H]2[C@]3([C@@]1(C)CC[C@H]1[C@@]3(C)C(=O)C[C@H]3[C@]1(C)C=CC(=O)OC3(C)C)O2 InChI=1S/C26H30O9/c1-22(2)14-11-15(27)25(5)13(23(14,3)8-7-16(28)34-22)6-9-24(4)18(12-10-17(29)32-20(12)30)33-21(31)19-26(24,25)35-19/h7-8,10,13-14,17-19,29H,6,9,11H2,1-5H3/t13-,14-,17-,18+,19-,23-,24+,25+,26-/m1/s1 486.19 BXGC0049624 2-[[(2S,3S,6R,8R,9S)-3,9-Dimethyl-8-[(R)-1-methyl-2-oxo-2-(1H-pyrrole-2-yl)ethyl]-1,7-dioxaspiro[5.5]undeca-2-yl]methyl]benzoxazole-4-carboxylic acid C27H32N2O6 JVWDUSITPKTTFF-LWZAIHBKSA-N C[C@H]1CC[C@]2(O[C@H]1Cc1oc3c(n1)c(ccc3)C(=O)O)CC[C@@H]([C@@H](O2)[C@H](C(=O)c1ccc[nH]1)C)C InChI=1S/C27H32N2O6/c1-15-9-11-27(12-10-16(2)25(35-27)17(3)24(30)19-7-5-13-28-19)34-21(15)14-22-29-23-18(26(31)32)6-4-8-20(23)33-22/h4-8,13,15-17,21,25,28H,9-12,14H2,1-3H3,(H,31,32)/t15-,16-,17-,21-,25+,27+/m0/s1 2-[[(2R,3S,6R,8S,9S)-3,9-dimethyl-2-[(2R)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid 480.23 102499957 BXGC0049625 millettocalyxin B C22H20O6 SGQVUQLRURNBCN-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2cc1OCC=C(C)C)c1ccc2c(c1)OCO2 InChI=1S/C22H20O6/c1-13(2)6-7-25-22-9-15-16(23)10-18(28-19(15)11-20(22)24-3)14-4-5-17-21(8-14)27-12-26-17/h4-6,8-11H,7,12H2,1-3H3 2-(1,3-benzodioxol-5-yl)-7-methoxy-6-(3-methylbut-2-enoxy)chromen-4-one 380.13 11143397 BXGC0049626 n.a C28H40O9 KBZJWPGSJWUHPT-ZJRJHSEDSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@@]5([C@@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C28H40O9/c1-14-22(29)24(32-4)23(30)26(35-14)36-17-9-10-27(2)16(11-17)6-7-18-19(27)8-5-15-12-33-28(3)21(15)20(13-34-28)37-25(18)31/h6,12,14,17-24,26,29-30H,5,7-11,13H2,1-4H3/t14-,17+,18-,19+,20-,21+,22-,23-,24+,26+,27+,28+/m1/s1 520.27 BXGC0049627 Trilinolein C57H98O6 KHPXTWFPAPSJEN-BBWANDEASA-N CCCCC/C=C\C/C=C\CCCCCCCOC(=O)C(CC(=O)OCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)OCCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61-55(58)52-54(57(60)63-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-56(59)62-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17- tris[(8Z,11Z)-heptadeca-8,11-dienyl] propane-1,2,3-tricarboxylate 878.74 45109763 BXGC0049628 n.a C18H21NO4 LBXRKDGNBSYDML-DHSIGJKJSA-N CC(=O)O[C@H]1C=C[C@]23[C@H](C1)Oc1c3c(ccc1O)CN(CC2)C InChI=1S/C18H21NO4/c1-11(20)22-13-5-6-18-7-8-19(2)10-12-3-4-14(21)17(16(12)18)23-15(18)9-13/h3-6,13,15,21H,7-10H2,1-2H3/t13-,15-,18+/m0/s1 315.15 BXGC0049629 [(3As,8Bs)-4,8B-Dimethyl-2,3A-Dihydro-1H-Furo[2,3-B]Indol-7-Yl] N-Methylcarbamate C14H18N2O3 LXTKNVLLWOLCOV-JSGCOSHPSA-N CN=C(Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C)O InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1 [(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate 262.13 442113 CHEMBL205231 BXGC0049630 6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinoline C11H13NO2 XNZFFRJWTVYMBF-UHFFFAOYSA-N CN1CCc2c(C1)cc1c(c2)OCO1 InChI=1S/C11H13NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3 6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline 191.09 22301 50006638 CHEMBL2140445 BXGC0049631 n.a C32H48O6 VFNCNKUOQSBSAZ-LRPBUKHQSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CCC[C@]([C@@H]3CC[C@]2([C@@H]2[C@@]1(C)C1=C(C=C2)[C@@](OC1=O)(C)O)C)(C)CC)O InChI=1S/C32H48O6/c1-8-19(33)17-25(34)37-24-18-23-29(4)15-10-14-28(3,9-2)21(29)13-16-30(23,5)22-12-11-20-26(31(22,24)6)27(35)38-32(20,7)36/h11-12,19,21-24,33,36H,8-10,13-18H2,1-7H3/t19-,21-,22+,23-,24+,28-,29-,30-,31+,32-/m0/s1 528.35 BXGC0049632 trans-2-Tridecen-1-ol C13H26O VPYJHNADOJDSGU-VAWYXSNFSA-N CCCCCCCCCC/C=C/CO InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-10,13H2,1H3/b12-11+ (E)-tridec-2-en-1-ol 198.2 5364949 CHEMBL2228469 BXGC0049633 4-Aminophenol C6H7NO PLIKAWJENQZMHA-UHFFFAOYSA-N Nc1ccc(cc1)O InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 4-azaniumylphenolate 109.05 403 4NL 26195 CHEMBL1142 BXGC0049634 (25R)-1beta-(2-O-alpha-L-Rhamnopyranosyl-alpha-L-arabinopyranosyloxy)spirosta-5-ene-3beta-ol C38H60O12 SKHJNNFXCKTDBG-QUNJDNMZSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3/t17-,18+,19+,21-,22-,23+,24+,25+,26 708.41 44575746 CHEMBL451421 BXGC0049635 didymin C28H34O14 RMCRQBAILCLJGU-HIBKWJPLSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 594.19 16760075 BXGC0049636 n.a C24H36O6 SJUKMJXVKWLHQV-PBTICFTBSA-N O=C(OC[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC/C(=C/C(=O)O)/C)C)CCC(=O)O InChI=1S/C24H36O6/c1-16(14-21(27)28)6-8-18-17(2)7-9-19-23(3,12-5-13-24(18,19)4)15-30-22(29)11-10-20(25)26/h14,18-19H,2,5-13,15H2,1,3-4H3,(H,25,26)(H,27,28)/b16-14+/t18-,19-,23+,24+/m0/s1 420.25 BXGC0049637 n.a C27H45NO3 PXQFHWPNHJMPKN-WOCWSCBUSA-N C[C@H]1CC[C@@H](NC1)[C@H]([C@H]1[C@H](O)C[C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H45NO3/c1-15-5-8-22(28-14-15)16(2)25-23(30)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(31)27(21,25)4/h6,15-16,18-25,28-31H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,22+,23+,24-,25-,26-,27+/m0/s1 431.34 BXGC0049638 n.a C20H22O3 MFIBMNCGUNADDA-UHFFFAOYSA-N O=C(C1=Cc2c(C)ccc3c2c(O1)c(O)c(c3)C(C)C)C(C)C InChI=1S/C20H22O3/c1-10(2)14-8-13-7-6-12(5)15-9-16(18(21)11(3)4)23-20(17(13)15)19(14)22/h6-11,22H,1-5H3 310.16 BXGC0049639 Parisaponin I C50H82O22 FAFUWLJMHOPRJO-DPAIGORZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)C(O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C50H82O22/c1-20(19-64-44-39(60)37(58)34(55)29(16-51)67-44)8-13-50(63)21(2)32-28(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(71-45-40(61)36(57)33(54)22(3)65-45)41(62)42(31(18-53)69-47)70-46-38(59)35(56)30(17-52)68-46/h 1034.53 101337437 BXGC0049640 L-Fenchone C10H16O LHXDLQBQYFFVNW-GMSGAONNSA-N O=C1[C@]2(C)CC[C@@H](C1(C)C)C2 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10-/m1/s1 (1R,4R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one 152.12 3034206 BXGC0049641 n.a C17H25NO5 BJPFXUIOSIBHJD-GBKDTQRMSA-N C/C/1=C\CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H]([C@H](C1)O)[C@H](CN=C(O)C)C(=O)O2 InChI=1S/C17H25NO5/c1-9-5-4-6-17(3)15(23-17)14-13(12(20)7-9)11(16(21)22-14)8-18-10(2)19/h5,11-15,20H,4,6-8H2,1-3H3,(H,18,19)/b9-5+/t11-,12-,13+,14-,15-,17+/m0/s1 323.17 CHEMBL487618 BXGC0049642 Germinalinine C39H61NO13 MPAXORVZKLDHRC-PCRQMNHYSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)C[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@@]([C@H](O)C)(O)C)C)CN1[C@H](C2(C)O)CC[C@@H](C1)C)C InChI=1S/C39H61NO13/c1-9-19(3)32(44)52-31-29(43)28-22(17-40-16-18(2)10-11-26(40)36(28,8)47)23-15-37-30(38(23,31)48)24(50-21(5)42)14-25-34(37,6)13-12-27(39(25,49)53-37)51-33(45)35(7,46)20(4)41/h18-20,22-31,41,43,46-49H,9-17H2,1-8H3/t18-,19+,20+,22-,23-,24+ 751.41 101286251 BXGC0049643 cimigenol 3-O-xylopyranoside C35H56O9 BTPYUWOBZFGKAI-XYGBCAHESA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@@H](O1)[C@H](O3)C(O)(C)C)C InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,3 620.39 16088242 CHEMBL218613 BXGC0049644 Curzerenone C15H18O2 ZVMJXSJCBLRAPD-UKRRQHHQSA-N C=C[C@]1(C)Cc2occ(c2C(=O)[C@H]1C(=C)C)C InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m1/s1 (5S,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one 230.13 10376566 CHEMBL492209 BXGC0049645 (2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-(4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol C20H22O8 HSTZMXCBWJGKHG-FSONJKCJSA-N OC[C@@H]1O[C@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m0/s1 390.13 44422722 BXGC0049646 2,5-Dihydroxyl-3-Undecyl-1,4-Benzoquinone C21H34O4 GXDURRGUXLDZKN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione 350.25 4187769 50078882 CHEMBL462998 BXGC0049647 1R,9S-Hydrastine C21H21NO6 JZUTXVTYJDCMDU-RTBURBONSA-N COc1c(OC)ccc2c1C(=O)O[C@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1 (3R)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one 383.14 442247 CHEMBL475536 BXGC0049648 SANTALOL 2C15H24O MDCTURIGCBTRQI-HBDROCBJSA-N OC/C(=C/CCC1(C)C2CC3C1(C)C3C2)/C.OC/C(=C/CCC1(C)C2CCC(C1=C)C2)/C InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5+;11-5+ (E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methylpent-2-en-1-ol;(E)-2-methyl-5-(3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl)pent-2-en-1-ol 220.18 6537105 BXGC0049649 22beta-Hydroxystellatogenin C30H48O5 SXBAXCRSULAGTP-IYSKQTBASA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]13[C@@H]2[C@@H]([C@H]([C@H]3O)OC1=O)C(O)(C)C)C)C InChI=1S/C30H48O5/c1-25(2)17-10-13-29(7)18(27(17,5)12-11-19(25)31)9-8-16-20-21(26(3,4)34)22-23(32)30(20,24(33)35-22)15-14-28(16,29)6/h16-23,31-32,34H,8-15H2,1-7H3/t16-,17+,18-,19+,20+,21+,22-,23-,27+,28-,29-,30+/m1/s1 488.35 21604189 BXGC0049650 n.a C17H17NO3 VCSWAZYWPQVDCB-RHSMWYFYSA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3C=CC=C4 InChI=1S/C17H17NO3/c1-19-15-11-9-18-7-6-17(5-3-2-4-14(17)18)12(11)8-13-16(15)21-10-20-13/h2-5,8,14H,6-7,9-10H2,1H3/t14-,17-/m1/s1 283.12 21723147 BXGC0049651 n.a C15H28O2 PNPPFTXWBZJPGW-QMIVOQANSA-N CC([C@H]1CC[C@]([C@@H]2[C@@H]1C[C@](C)(O)CC2)(C)O)C InChI=1S/C15H28O2/c1-10(2)11-5-8-15(4,17)13-6-7-14(3,16)9-12(11)13/h10-13,16-17H,5-9H2,1-4H3/t11-,12-,13+,14-,15+/m1/s1 240.21 BXGC0049652 n.a C12H15ClO FRXUQBIZUYXNKL-UHFFFAOYSA-N Cc1ccc(c(c1)C)C(=O)C(Cl)(C)C InChI=1S/C12H15ClO/c1-8-5-6-10(9(2)7-8)11(14)12(3,4)13/h5-7H,1-4H3 2-chloro-1-(2,4-dimethylphenyl)-2-methylpropan-1-one 210.08 521559 BXGC0049653 Pseudoprotodioscin C52H86O21 UPDDRXAVYDJOBS-XJCBUFSQSA-N OCC1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3CC)OC(=C)CC[C@H](CO[C@@H]3OC(CO)[C@H]([C@@H](C3O)O)O)C)C)C2)C)C([C@H]([C@@H]1O[C@@H]1OC(C)[C@@H](C([C@H]1O)O)O)O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O InChI=1S/C52H86O21/c1-8-29-32(66-23(3)10-9-22(2)21-65-47-41(61)40(60)37(57)33(19-53)70-47)18-31-28-12-11-26-17-27(13-15-51(26,6)30(28)14-16-52(29,31)7)69-50-46(73-49-43(63)39(59)36(56)25(5)68-49)44(64)45(34(20-54)71-50)72-48-42(62)38(58)35(55)24(4)67-48/h (2S,3R,5R)-2-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-10,13-dimethyl-16-[(5R)-5-methyl-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl 1046.57 52931426 BXGC0049654 Vitexdoin D C19H16O6 VEMAKQNXRTXQPD-UHFFFAOYSA-N COc1cc2cc(O)c(c(c2cc1O)c1ccc(c(c1)OC)O)C=O InChI=1S/C19H16O6/c1-24-17-6-10(3-4-14(17)21)19-12-8-16(23)18(25-2)7-11(12)5-15(22)13(19)9-20/h3-9,21-23H,1-2H3 3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde 340.09 44479220 CHEMBL1078523 BXGC0049655 Dehydroisostebenone C18H20O4 PIKRTEPAODHCST-UHFFFAOYSA-N CC(=CC(=O)c1cc(cc2c1OC(C)(C)CC2=O)C(=O)C)C InChI=1S/C18H20O4/c1-10(2)6-15(20)13-7-12(11(3)19)8-14-16(21)9-18(4,5)22-17(13)14/h6-8H,9H2,1-5H3 6-acetyl-2,2-dimethyl-8-(3-methylbut-2-enoyl)-3H-chromen-4-one 300.14 15558821 BXGC0049656 5,15-Diacetyl-3-benzoyllathyrol C31H38O7 JPYYWXPAHJBKJX-YKCAGXSWSA-N CC(=O)O[C@H]1C(=C)CC[C@H]2[C@H](C2(C)C)C=C(C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)C InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/t19-,23-,24+,25-,26-,27-,31+/m0/s1 522.26 85364164 BXGC0049657 n.a C102H84O52 KEPFQLNXKMITBE-CTHDGOSZSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H]([C@@H]([C@H]3c2c(O)cc(c3c2O[C@H](c2cc(O)c(c(c2)O)O)[C@H]([C@H]3c2c(O)cc(c3c2O[C@H](c2cc(O)c(c(c2)O)O)[C@H]([C@H]3c2c(O)cc(c3c2O[C@H](c2cc(O)c(c(c2)O)O)[C@@H]([C@H]3c2c(O)cc(c3c2O[C@@H]([C@@H](C3)OC(=O)c2cc(O)c(c(c2)O InChI=1S/C102H84O52/c103-24-62-83(137)86(140)87(141)102(148-62)145-33-17-36(105)63-60(18-33)146-91(28-7-50(119)78(132)51(120)8-28)97(153-100(143)31-13-56(125)81(135)57(126)14-31)73(63)69-42(111)22-40(109)66-71(84(138)90(151-95(66)69)27-5-48(117)77(131)49( 2140.39 BXGC0049658 (R)-De-O-Methyllasioplodin C16H22O4 NFEVFCAOVZCHBN-LLVKDONJSA-N C[C@@H]1CCCCCCCc2c(C(=O)O1)c(O)cc(c2)O InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-13(17)10-14(18)15(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m1/s1 (9R)-13,15-dihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 278.15 14562694 50336280 CHEMBL1669749 BXGC0049659 Kielcorin C24H20O8 LRBDQYXCSFVISO-TZIWHRDSSA-N OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc2ccccc2c1=O InChI=1S/C24H20O8/c1-28-17-9-12(7-8-15(17)26)21-19(11-25)31-24-22-14(10-18(29-2)23(24)32-21)20(27)13-5-3-4-6-16(13)30-22/h3-10,19,21,25-26H,11H2,1-2H3/t19-,21-/m1/s1 (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one 436.12 13834128 BXGC0049660 alpha-eicosene C20H40 VAMFXQBUQXONLZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC=C InChI=1S/C20H40/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3H,1,4-20H2,2H3 icos-1-ene 280.31 18936 BXGC0049661 Docosapentaenoic Acid C22H34O2 YUFFSWGQGVEMMI-JLNKQSITSA-N CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15- (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid 330.26 5497182 50269224 CHEMBL496634 BXGC0049662 Glucosisaustrin C11H21NO10S2 MHOJGJYNQDZGAQ-NBZXVAMNSA-N CC[C@@H](/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C11H21NO10S2/c1-2-5(3-13)10(12-22-24(18,19)20)23-11-9(17)8(16)7(15)6(4-14)21-11/h5-9,11,13-17H,2-4H2,1H3,(H,18,19,20)/b12-10-/t5-,6-,7-,8+,9-,11+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2R)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate 391.06 101003962 BXGC0049663 Crassocolide E C20H28O3 YOAADYNXXZGBQN-OPNQMTJSSA-N C/C/1=C\C[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H](CC/C(=C/CC1)/C)O2)C InChI=1S/C20H28O3/c1-13-6-5-7-14(2)9-11-18-20(4,23-18)12-17-16(10-8-13)15(3)19(21)22-17/h7-8,16-18H,3,5-6,9-12H2,1-2,4H3/b13-8+,14-7+/t16-,17+,18-,20-/m1/s1 316.2 11995175 BXGC0049664 [Acetoxy-dihydroxy-tetramethyl-[(Z)-3-phenylprop-2-enoyl]oxy-[?]yl] benzoate C33H38O9 KAPQKCUDPVRZEX-TUCWLARQSA-N O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C\c1ccccc1 InChI=1S/C33H38O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-17,23,25-28,36,38H,18-19H2,1-5H3/b17-16-/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1 578.25 44598213 CHEMBL1796136 BXGC0049665 3-methylpentane C6H14 PFEOZHBOMNWTJB-UHFFFAOYSA-N CCC(CC)C InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 3-methylpentane 86.11 7282 CHEMBL357767 BXGC0049666 n.a C30H26O10 JSHLJKSNROBZCN-GKSSWXCNSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2[C@@H]([C@H]1O)c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)29-27(38)25(17-7-6-16(32)10-24(17)39-29)26-22(36)12-20(34)18-11-23(37)28(40-30(18)26)14-3-8-19(33)21(35)9-14/h1-10,12,23,25,27-29,31-38H,11H2/t23-,25-,27-,28-,29-/m1/s1 (2R,3R)-8-[(2R,3R,4R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 546.15 14353359 50447859 CHEMBL3114756 BXGC0049667 octanoylcarnitine C15H29NO4 CXTATJFJDMJMIY-CYBMUJFWSA-N CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-] InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 (3R)-3-octanoyloxy-4-(trimethylazaniumyl)butanoate 287.21 11953814 BXGC0049668 6-O-Isovaleryldihydrohelenalin C20H28O5 XOSUIROVCFABAY-QUQQNCTQSA-N CC(CC(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C)C InChI=1S/C20H28O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-7,10-14,17-18H,8-9H2,1-5H3/t11-,12+,13+,14-,17-,18+,20+/m1/s1 [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbutanoate 348.19 14656908 50433467 CHEMBL452752 BXGC0049669 3-hydroxybakuchiol C18H24O2 ZHKCOGVKHHAUBK-NCUBBLFSSA-N C=C[C@@](/C=C/c1ccc(c(c1)O)O)(CCC=C(C)C)C InChI=1S/C18H24O2/c1-5-18(4,11-6-7-14(2)3)12-10-15-8-9-16(19)17(20)13-15/h5,7-10,12-13,19-20H,1,6,11H2,2-4H3/b12-10+/t18-/m1/s1 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]benzene-1,2-diol 272.18 56833075 BXGC0049670 (3R,4S)-3-hydroxy-4-prop-1-en-2-yl-cyclohexene-1-carbaldehyde C10H14O2 CGYLWHVYZDSTDR-ZJUUUORDSA-N O=CC1=C[C@@H]([C@H](CC1)C(=C)C)O InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3/t9-,10+/m1/s1 (3S,4R)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde 166.1 10725727 BXGC0049671 1,3,5-Trihydroxy-4-prenylxanthone C18H16O5 JCHQJCJKSHNCBA-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc1c(O)cccc1c2=O)O)C InChI=1S/C18H16O5/c1-9(2)6-7-10-13(20)8-14(21)15-16(22)11-4-3-5-12(19)17(11)23-18(10)15/h3-6,8,19-21H,7H2,1-2H3 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one 312.1 10335672 CHEMBL3357572 BXGC0049672 aconosine C22H35NO4 VCOQRRVEIUTMFC-UHFFFAOYSA-N COC1CC2(O)C3C(C1CC3C13C4C2CC1C(CN4CC)CCC3OC)O InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3 377.26 170126 BXGC0049673 6'''-p-Coumaroylspinosin C38H40O17 BJUUGDYAECNZGU-IHIXZLSHSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(C)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C38H40O17/c1-16-11-24-29(21(42)13-22(52-24)18-5-7-19(40)8-6-18)32(46)28(16)36-37(34(48)30(44)25(14-39)53-36)55-38-35(49)33(47)31(45)26(54-38)15-51-27(43)10-4-17-3-9-20(41)23(12-17)50-2/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26-, [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 768.23 5316122 BXGC0049674 n.a C18H22O3 KFHYJDBDWSUZHB-JFIYKMOQSA-N O=Cc1cc2[C@@H]3OC[C@]4(c2cc1O)[C@H](C3)C(C)(C)CCC4 InChI=1S/C18H22O3/c1-17(2)4-3-5-18-10-21-15(8-16(17)18)12-6-11(9-19)14(20)7-13(12)18/h6-7,9,15-16,20H,3-5,8,10H2,1-2H3/t15-,16-,18-/m1/s1 286.16 BXGC0049675 1,13-TETRADECADIENE C14H26 XMRSTLBCBDIKFI-UHFFFAOYSA-N C=CCCCCCCCCCCC=C InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-4H,1-2,5-14H2 tetradeca-1,13-diene 194.2 30875 BXGC0049676 n.a C24H26O7 PDCFTPUXIGMZDM-SFHVURJKSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C[C@H](O2)C(O)(C)C InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(26)20(17)22(19)27)8-18(31-15)24(3,4)28/h6,9-10,18,25-26,28H,7-8H2,1-5H3/t18-/m0/s1 426.17 BXGC0049677 n.a C41H52O24 UPRISLONVRWIDG-ZJDHXBILSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)OC(=O)C)[C@@H](O[C@@H]([C@@H]2O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C[C@@H]([C@H]1O)O InChI=1S/C41H52O24/c1-13-26(48)30(52)32(54)39(57-13)56-12-23-28(50)36(63-24-10-20(47)27(49)22(11-42)60-24)38(65-40-33(55)31(53)34(14(2)58-40)59-15(3)43)41(62-23)64-37-29(51)25-19(46)8-18(45)9-21(25)61-35(37)16-4-6-17(44)7-5-16/h4-9,13-14,20,22-24,26-28,30 928.28 BXGC0049678 1,3,12-Nonadecatriene C19H34 IIVXTTARMAJIDL-UHFFFAOYSA-N CCCCCCC=CCCCCCCCC=CC=C InChI=1S/C19H34/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3,5,7,14,16H,1,4,6,8-13,15,17-19H2,2H3 nonadeca-1,3,12-triene 262.27 548894 BXGC0049679 Isomahanine C23H25NO2 WWXYBSVWYPHUPZ-HSZRJFAPSA-N CC(=CCC[C@]1(C)C=Cc2c(O1)ccc1c2[nH]c2c1cc(c(c2)O)C)C InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-17-21(26-23)8-7-16-18-12-15(3)20(25)13-19(18)24-22(16)17/h6-9,11-13,24-25H,5,10H2,1-4H3/t23-/m1/s1 (3R)-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol 347.19 92153432 BXGC0049680 Nardosinone C15H22O3 KXGHHSIMRWPVQM-JWFUOXDNSA-N O=C1C[C@H]2OOC([C@H]2[C@@]2(C1=CCC[C@H]2C)C)(C)C InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1 (3aR,9R,9aR,9bS)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one 250.16 168136 CHEMBL1933702 BXGC0049681 n.a C15H28O4 YPUMRFQHFUVFJA-RFBJSHEKSA-N O[C@@H]1CC[C@]([C@@H]2[C@@]1(C)CC[C@](C2)(O)C(O)(C)C)(C)O InChI=1S/C15H28O4/c1-12(2,17)15(19)8-7-13(3)10(9-15)14(4,18)6-5-11(13)16/h10-11,16-19H,5-9H2,1-4H3/t10-,11+,13+,14-,15+/m0/s1 272.2 BXGC0049682 Vibsanin C C25H36O5 FUJYXGPHSQJMJL-QQFOBNRMSA-N OCC1=CC[C@]([C@H]([C@@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)CCC=C(C)C InChI=1S/C25H36O5/c1-17(2)8-7-11-25(6)12-9-20(16-26)24(29)21(15-19(5)27)22(25)10-13-30-23(28)14-18(3)4/h8-10,13-14,21-22,26H,7,11-12,15-16H2,1-6H3/b13-10+/t21-,22-,25-/m0/s1 [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 416.26 10432070 BXGC0049683 Septemloside D C74H120O38 MOSCYXNIVWAITA-DYTWDTMOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@ InChI=1S/C74H120O38/c1-27-40(80)47(87)53(93)64(102-27)108-56-34(20-75)104-61(54(94)49(56)89)100-24-35-45(85)48(88)59(110-62-51(91)43(83)32(78)22-98-62)67(106-35)112-68(96)74-17-15-69(3,4)19-30(74)29-9-10-38-70(5)13-12-39(71(6,26-76)37(70)11-14-73(38,8)72( [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,1 1616.75 102222062 BXGC0049684 Desacylescin III C48H78O21 FUUDCFDARHXUDV-CWGRPWFPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O)CO)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H78O21/c1-43(2)14-20-19-8-9-24-45(5)12-11-26(44(3,4)23(45)10-13-46(24,6)47(19,7)15-25(52)48(20,18-51)38(61)37(43)60)66-42-35(68-41-32(58)30(56)28(54)22(17-50)65-41)33(59)34(36(69-42)39(62)63)67-40-31(57)29(55)27(53)21(16-49)64-40/h8,20-38,40-4 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hyd 990.5 101390699 BXGC0049685 [(1R,3Ar,5R,5Ar,8Ar,9R,9Ar)-1,5,8A-Trimethyl-2,8-Dioxo-3A,4,5,5A,9,9A-Hexahydro-1H-Azuleno[6,5-B]Furan-9-Yl] Acetate C17H22O5 NEIIKBWBBCJSQU-SMQWPSIUSA-N CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)[C@@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12-,14-,15-,17+/m1/s1 [(1R,3aR,5R,5aR,8aR,9R,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate 306.15 16745519 CHEMBL1439487 BXGC0049686 4-Hydroxy-3-nitrobenzyl alcohol C7H7NO4 IMLGJYRKLCMJPI-UHFFFAOYSA-N OCc1ccc(c(c1)N(=O)=O)O InChI=1S/C7H7NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,9-10H,4H2 4-(hydroxymethyl)-2-nitrophenol 169.04 142550 BXGC0049687 2-phenylpropanoate C9H10O2 YPGCWEMNNLXISK-UHFFFAOYSA-M CC(c1ccccc1)C(=O)[O-] InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/p-1 2-phenylpropanoate 149.06 5249702 BXGC0049688 n.a C16H14O5 NUCBCBCPICFGMZ-CQSZACIVSA-N O=c1cc(OC[C@H]2OC2(C)C)c2c(o1)cc1c(c2)cco1 InChI=1S/C16H14O5/c1-16(2)14(21-16)8-19-12-7-15(17)20-13-6-11-9(3-4-18-11)5-10(12)13/h3-7,14H,8H2,1-2H3/t14-/m1/s1 5-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one 286.08 92138201 BXGC0049689 beta-Guaiene C15H24 GIBQERSGRNPMEH-RYUDHWBXSA-N CC(=C1CC[C@@H](C2=C(C1)[C@@H](C)CC2)C)C InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3/t11-,12-/m0/s1 (1S,4S)-1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene 204.19 15560252 BXGC0049690 4-Glucopyranosylfagomine C12H23NO8 SBRQYNWRPMAGGE-WUYFHPBOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CCN[C@@H]2CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H23NO8/c14-3-5-11(6(16)1-2-13-5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+/m1/s1 (2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 309.14 21591966 CHEMBL464317 BXGC0049691 Isovouacapenol A C27H32O4 CAKOAOJDETWCQH-BSMIGITPSA-N O=C(c1ccccc1)O[C@@H]1C[C@H]2C(=C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C InChI=1S/C27H32O4/c1-17-19-11-14-30-22(19)16-21-20(17)15-23(31-24(28)18-9-6-5-7-10-18)27(29)25(2,3)12-8-13-26(21,27)4/h5-7,9-11,14,20-21,23,29H,1,8,12-13,15-16H2,2-4H3/t20-,21-,23+,26+,27+/m0/s1 [(4aR,5R,6aR,11aS,11bR)-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate 420.23 636673 CHEMBL491583 BXGC0049692 Bigelovin C17H20O5 DCNRYQODUSSOKC-MMLVVLEOSA-N CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1 [(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate 304.13 3080597 BGV CHEMBL486997 BXGC0049693 n.a C30H48O3 GKQMMZUXYRXFOH-AYZYBLPVSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C[C@H]([C@@H]1OC1(C)C)O InChI=1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20+,22+,23-,25-,28+,29-,30+/m0/s1 456.36 BXGC0049694 4-o-caffeoylshikimic acid C16H16O8 VTURJKQJEXSKNY-GDDAOPKQSA-N O=C(O[C@H]1[C@H](O)CC(=C[C@H]1O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(21)24-15-12(19)6-9(16(22)23)7-13(15)20/h1-6,12-13,15,17-20H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1 (3R,4S,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,5-dihydroxycyclohexene-1-carboxylic acid 336.08 49821869 BXGC0049695 Kushenol G C25H28O8 XEDWPQREESERDN-CYBMUJFWSA-N Oc1ccc(c(c1)O)c1oc2c(C[C@H](C(=C)C)CCC(O)(C)C)c(O)cc(c2c(=O)c1O)O InChI=1S/C25H28O8/c1-12(2)13(7-8-25(3,4)32)9-16-18(28)11-19(29)20-21(30)22(31)24(33-23(16)20)15-6-5-14(26)10-17(15)27/h5-6,10-11,13,26-29,31-32H,1,7-9H2,2-4H3/t13-/m1/s1 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]chromen-4-one 456.18 44259516 BXGC0049696 2',3'-Epoxyisocapnolactone C19H18O6 BSQOZNKTJBOYCC-JDQGPONISA-N O=c1ccc2c(o1)cc(cc2)OC[C@H]1O[C@]1(C)CC1CC(=C)C(=O)O1 InChI=1S/C19H18O6/c1-11-7-14(23-18(11)21)9-19(2)16(25-19)10-22-13-5-3-12-4-6-17(20)24-15(12)8-13/h3-6,8,14,16H,1,7,9-10H2,2H3/t14?,16-,19-/m1/s1 7-[[(2R,3R)-3-methyl-3-[(4-methylidene-5-oxooxolan-2-yl)methyl]oxiran-2-yl]methoxy]chromen-2-one 342.11 10688656 BXGC0049697 (3R)-3-(3-Hydroxy-2,4-Dimethoxyphenyl)-8-(3-Methylbut-2-Enyl)-3,4-Dihydro-2H-Chromen-7-Ol C22H26O5 WEMQLGFQFNBABO-HNNXBMFYSA-N COc1ccc(c(c1O)OC)[C@@H]1COc2c(C1)ccc(c2CC=C(C)C)O InChI=1S/C22H26O5/c1-13(2)5-7-17-18(23)9-6-14-11-15(12-27-21(14)17)16-8-10-19(25-3)20(24)22(16)26-4/h5-6,8-10,15,23-24H,7,11-12H2,1-4H3/t15-/m0/s1 (3R)-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol 370.18 637051 CHEMBL501755 BXGC0049698 warburganal C15H22O3 QGMWDUUHVVLHNP-AEGPPILISA-N O=CC1=CC[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1 (1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde 250.16 72502 CHEMBL452492 BXGC0049699 (3S,7E,9R)-3,9-Dihydroxy-5,7-megastigmadiene C13H22O2 YTPJSSUCMUKHHN-QEPQOOGFSA-N C[C@H](/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)O InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10-12,14-15H,8H2,1-4H3/b6-5+/t10-,11-,12+/m1/s1 (1S,4R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-ol 210.16 101338767 BXGC0049700 biatractylolide C30H38O4 RBJDJJGMGHKQMI-IBROYFQSSA-N C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)[C@@]12OC(=O)C(=C2C[C@H]2[C@@](C1)(C)CCCC2=C)C)C InChI=1S/C30H38O4/c1-17-9-7-11-27(5)15-29(23(13-21(17)27)19(3)25(31)33-29)30-16-28(6)12-8-10-18(2)22(28)14-24(30)20(4)26(32)34-30/h21-22H,1-2,7-16H2,3-6H3/t21-,22+,27+,28-,29-,30+ (4aR,8aS,9aR)-9a-[(4aS,8aR,9aS)-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-yl]-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one 462.28 10813930 BXGC0049701 n.a C35H40O12 ZZFJSWIPFJPKST-OCRATEHUSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@](C[C@@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)(C)O)OC(=O)C InChI=1S/C35H40O12/c1-20(36)42-19-34-27(46-31(40)24-15-11-8-12-16-24)17-25-28(43-21(2)37)35(34,47-32(25,4)5)33(6,41)18-26(29(34)44-22(3)38)45-30(39)23-13-9-7-10-14-23/h7-16,25-29,41H,17-19H2,1-6H3/t25-,26+,27+,28-,29+,33+,34-,35+/m1/s1 652.25 122177561 CHEMBL3577222 BXGC0049702 n.a C24H26N2O16S OZXPZOHWSFDUDY-ZAFSWVMGSA-N O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)COS(=O)(=O)O)Oc1cc2C[C@H]([N+](=CC=C3C[C@@H](NC(=C3)C(=O)O)C(=O)O)c2cc1[O-])C(=O)O InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17+,18+,19-,20+,24 630.1 BXGC0049703 Gusanlungionoside C C25H42O11 ZUTSCUCRFVUYIA-XUGLSIFHSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C25H42O11/c1-11-8-14(27)9-25(4,5)15(11)7-6-12(2)33-24-22(20(31)18(29)16(10-26)35-24)36-23-21(32)19(30)17(28)13(3)34-23/h8,12-13,15-24,26,28-32H,6-7,9-10H2,1-5H3/t12-,13+,15-,16-,17+,18-,19-,20+,21-,22-,23+,24-/m1/s1 (4S)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one 518.27 53355122 50349819 CHEMBL1813175 BXGC0049704 ferulate C10H10O4 KSEBMYQBYZTDHS-HWKANZROSA-M COc1cc(/C=C/C(=O)O)ccc1[O-] InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ 4-[(E)-2-carboxyethenyl]-2-methoxyphenolate 193.05 54691413 BXGC0049705 Eupteleasaponin V C46H70O17 YRXYUGZXQDLXQA-ISOPHSPWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3[C@@H]3O[C@@H]3[C@]34[C@@]2(C)CC[C@@]2([C@H]4CC(=C)CC2)C(=O)O3)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C46H70O17/c1-19-8-13-45-15-14-44(7)43(6)12-9-23-41(3,4)25(10-11-42(23,5)35(43)34-36(60-34)46(44,24(45)16-19)63-40(45)55)59-37-31(54)32(21(48)18-56-37)61-39-33(29(52)27(50)22(17-47)58-39)62-38-30(53)28(51)26(49)20(2)57-38/h20-39,47-54H,1,8-18H2,2- 894.46 10748273 BXGC0049706 n.a C14H23N3O6 CMCKRMQTSPURJT-OWRUSBMPSA-N O[C@H]([C@@H]([C@H]1CN2[C@H](O1)CC2=O)CN=C([C@H](C(C)C)N)O)C(=O)O InChI=1S/C14H23N3O6/c1-6(2)11(15)13(20)16-4-7(12(19)14(21)22)8-5-17-9(18)3-10(17)23-8/h6-8,10-12,19H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/t7-,8-,10-,11+,12-/m1/s1 329.16 BXGC0049707 Fructose C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N OCC1(O)OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 (3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 2723872 CHEMBL2325229 BXGC0049708 Caohuoside C C27H30O11 MJCAZJRHCYZNAX-SOSHICFOSA-N COc1ccc(cc1O)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O InChI=1S/C27H30O11/c1-11(2)5-7-14-15(28)10-17(30)19-21(32)26(38-27-23(34)22(33)20(31)12(3)36-27)24(37-25(14)19)13-6-8-18(35-4)16(29)9-13/h5-6,8-10,12,20,22-23,27-31,33-34H,7H2,1-4H3/t12?,20-,22?,23-,27-/m0/s1 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 530.18 44259411 BXGC0049709 n.a C32H36O11 CFIUOXCHUGBSDK-JUJUMTCASA-N C/C=C(\C(=O)O[C@H]1c2cc3OCOc3c3c2[C@@]2(CO3)C(=O)C(=C(C=C2[C@@H]([C@@]([C@H]1C)(C)O)OC(=O)/C(=C\C)/C)OC)OC)/C InChI=1S/C32H36O11/c1-9-15(3)29(34)42-23-17(5)31(6,36)28(43-30(35)16(4)10-2)19-12-20(37-7)25(38-8)27(33)32(19)13-39-26-22(32)18(23)11-21-24(26)41-14-40-21/h9-12,17,23,28,36H,13-14H2,1-8H3/b15-9-,16-10-/t17-,23+,28-,31-,32-/m0/s1 596.23 BXGC0049710 E-14-Hexadecenal C16H30O XVOLIFYNNVCOPB-NSCUHMNNSA-N O=CCCCCCCCCCCCC/C=C/C InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-3,16H,4-15H2,1H3/b3-2+ (E)-hexadec-14-enal 238.23 5363106 BXGC0049711 n.a C15H22O2 SBAMSVPJQFNYQW-NIIHLSIHSA-N O=C1O[C@H]2[C@@H]([C@H]1C)C[C@@H]1[C@](C2)(C)C[C@@H]2[C@@]1(C)C2 InChI=1S/C15H22O2/c1-8-10-4-12-14(2,5-9-6-15(9,12)3)7-11(10)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11-,12-,14-,15-/m1/s1 234.16 BXGC0049712 Kompaninol B C25H24O9 UNFKSXAIQDLCLW-KWTWETESSA-N COc1cc(cc(c1O)OC)[C@H]1[C@@H]2CO[C@H]([C@@H]2c2c1c(O)cc(c2)O)c1cc(O)c(c(c1)O)O InChI=1S/C25H24O9/c1-32-18-5-10(6-19(33-2)24(18)31)20-14-9-34-25(11-3-16(28)23(30)17(29)4-11)21(14)13-7-12(26)8-15(27)22(13)20/h3-8,14,20-21,25-31H,9H2,1-2H3/t14-,20-,21+,25-/m0/s1 5-[(1R,3aS,4R,8bS)-5,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-1-yl]benzene-1,2,3-triol 468.14 24853971 BXGC0049713 Madecassic-acid C30H48O6 PRAUVHZJPXOEIF-AGDHMSGPSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23+,24+,26-,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8R,8aS,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 504.35 51531966 BXGC0049714 Gleditsioside I C68H110O33 YEFIMTZGZGDHKG-FFHARCGJSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O)O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[ InChI=1S/C68H110O33/c1-26-51(97-57-50(86)52(32(73)24-90-57)98-55-46(82)38(74)29(70)21-88-55)45(81)49(85)58(93-26)100-54-44(80)41(77)33(20-69)94-61(54)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)9 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4 1454.69 10558461 CHEMBL3357154 BXGC0049715 n.a C18H16NO3 RCUOMEODVMDGJB-UHFFFAOYSA-N O[N](=O)c1ccc2c(c1)C1(CCCC1)C(=O)c1c2cccc1 InChI=1S/C18H16NO3/c20-17-15-6-2-1-5-13(15)14-8-7-12(19(21)22)11-16(14)18(17)9-3-4-10-18/h1-2,5-8,11H,3-4,9-10H2,(H,21,22) 293.11 BXGC0049716 Pteroside U C20H28O10 PNKGBVHDQOACSM-JSDSSRPVSA-N OC[C@H]1O[C@@H](OCCc2c(CO)cc3c(c2CO)C(=O)[C@H]([C@@H]3O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O10/c1-8-15(24)11-4-9(5-21)10(12(6-22)14(11)16(8)25)2-3-29-20-19(28)18(27)17(26)13(7-23)30-20/h4,8,13,15,17-24,26-28H,2-3,5-7H2,1H3/t8-,13+,15-,17+,18-,19+,20+/m0/s1 (2S,3S)-3-hydroxy-5,7-bis(hydroxymethyl)-2-methyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 428.17 101324859 BXGC0049717 N-Methyl canadine C21H24NO4 IPABSWBNWMXCHM-VGSWGCGISA-N COc1c(OC)ccc2c1C[N@+]1(C)CCc3c([C@H]1C2)cc1c(c3)OCO1 InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22+/m1/s1 354.17 11547504 BXGC0049718 Tricyclo[5.2.2.0(1,6)]undecan-3-ol, 2-methylene-6,8,8-trimethyl- C15H24O WAAGDSRYOTWUKB-UHFFFAOYSA-N OC1CCC2(C3(C1=C)CCC2C(C3)(C)C)C InChI=1S/C15H24O/c1-10-11(16)5-7-14(4)12-6-8-15(10,14)9-13(12,2)3/h11-12,16H,1,5-9H2,2-4H3 220.18 535346 BXGC0049719 Thiobinupharidine C30H42N2O2S WBMOHCBEBDKSBI-JYZUVFRYSA-N C[C@@H]1CC[C@H](N2[C@H]1CC[C@]1(C2)CS[C@]2(C1)CC[C@@H]1N(C2)[C@@H](CC[C@H]1C)c1cocc1)c1cocc1 InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1 494.3 442554 CHEMBL423545 BXGC0049720 1,2-Dihydrobis(De-O-Methyl)-Curcumin C19H18O4 XLKHKZCPVAHTFN-YLMKKNOUSA-N O=C(/C=C(/C=C/c1ccc(cc1)O)\O)CCc1ccc(cc1)O InChI=1S/C19H18O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,13,20-22H,6,12H2/b11-5+,18-13- (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one 310.12 10614892 CHEMBL448759 BXGC0049721 n.a C19H30O8 BLQCWBCWZFDGBW-RJLTUVDHSA-N OC[C@@H]1O[C@@H](O[C@H]2CC(C)(C)C(=C([C@H]2O)C)/C=C/C(=O)C)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h5-6,12-18,20,22-25H,7-8H2,1-4H3/b6-5+/t12-,13-,14+,15+,16+,17-,18+/m0/s1 386.19 BXGC0049722 n.a C26H26O13 PKZXSEKWSDRAEF-WFZJDEHTSA-N OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@@]3(C)Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H26O13/c1-26-13-3-2-11(37-25-24(32)23(31)22(30)19(38-25)9-34-21(29)7-20(27)28)4-16(13)33-8-14(26)12-5-17-18(36-10-35-17)6-15(12)39-26/h2-6,14,19,22-25,30-32H,7-10H2,1H3,(H,27,28)/t14-,19+,22+,23-,24+,25+,26-/m0/s1 546.14 BXGC0049723 Lespeflorin C6 C25H30O5 VMDPAFNBQPVUSZ-QFIPXVFZSA-N CC(=CCc1cc(C(=O)[C@H](Cc2ccc(cc2)O)O)c(c(c1O)CC=C(C)C)O)C InChI=1S/C25H30O5/c1-15(2)5-9-18-14-21(24(29)20(23(18)28)12-6-16(3)4)25(30)22(27)13-17-7-10-19(26)11-8-17/h5-8,10-11,14,22,26-29H,9,12-13H2,1-4H3/t22-/m0/s1 (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one 410.21 25243325 CHEMBL560044 BXGC0049724 4-O,6-O-(2,2',3,3',4,4'-Hexahydroxybiphenyl-6,6'-diylbiscarbonyl)-3-O-(3,4,5-trihydroxybenzoyl)-alpha-D-glucopyranose C27H22O18 RQOWLXQAJIAZMF-CXQFPWCTSA-N O[C@H]1[C@@H](O)O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(38)45-23-21(37)27(41)43-13-5-42-25(39)7-3-11(30)17(33)19(35)14(7)15-8(26(40)44-22(13)23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-37,41H,5H2/t13-,21-,22-,23-,27+/m1/s1 634.08 10461723 BXGC0049725 n.a C24H26O13 UJQFXBKHYJKNFT-CPLHYMNVSA-N OC[C@@H]1O[C@H](Oc2cc(ccc2O)C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-8-12(2-5-14(16)27)9-17(23(33)34)35-19(29)6-3-11-1-4-13(26)15(28)7-11/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18+,20+,21-,22+,24+/m1/s1 (2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[4-hydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid 522.14 25245849 BXGC0049726 N-isobutyl-(2e,4e)-octadienamide C12H21NO VZASTVPVPUAAJK-BLHCBFLLSA-N CCC/C=C/C=C/C(=NCC(C)C)O InChI=1S/C12H21NO/c1-4-5-6-7-8-9-12(14)13-10-11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H,13,14)/b7-6+,9-8+ (2E,4E)-N-(2-methylpropyl)octa-2,4-dienamide 195.16 6479668 BXGC0049727 6-Acetonyl-N-methyl-dihydrodecarine C23H21NO5 UTNGZOZDCCIQFH-UHFFFAOYSA-N COc1c(O)ccc2c1C(CC(=O)C)N(C)c1c2ccc2c1cc1OCOc1c2 InChI=1S/C23H21NO5/c1-12(25)8-17-21-14(6-7-18(26)23(21)27-3)15-5-4-13-9-19-20(29-11-28-19)10-16(13)22(15)24(17)2/h4-7,9-10,17,26H,8,11H2,1-3H3 1-(2-hydroxy-1-methoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propan-2-one 391.14 91895287 BXGC0049728 n.a C47H84O15 MFCADNGFFFAZEZ-DLFAOARNSA-N CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C47H84O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h11,13,16-17,35-37,40-48,51-56H,3-10,12,14-15,18-34H 888.58 BXGC0049729 19-(R)-Hydroxydihydrogelsevirine C21H26N2O4 HNTFOMODUWFBCP-UHFFFAOYSA-N CON1c2ccccc2C2(C1=O)C1OCC3C4C2C(C3C1)(CN4C)C(O)C InChI=1S/C21H26N2O4/c1-11(24)20-10-22(2)17-12-9-27-16(8-14(12)20)21(18(17)20)13-6-4-5-7-15(13)23(26-3)19(21)25/h4-7,11-12,14,16-18,24H,8-10H2,1-3H3 370.19 5318192 BXGC0049730 (S)-4-N-Boc-2-methylpiperazine C10H20N2O2 FMLPQHJYUZTHQS-QMMMGPOBSA-N C[C@@H]1NCCN(C1)C(=O)OC(C)(C)C InChI=1S/C10H20N2O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4/h8,11H,5-7H2,1-4H3/t8-/m0/s1 tert-butyl (3S)-3-methylpiperazine-1-carboxylate 200.15 7023035 BXGC0049731 11-Phenylundecanoic acid C17H26O2 AUQIXRHHSITZFM-UHFFFAOYSA-N OC(=O)CCCCCCCCCCc1ccccc1 InChI=1S/C17H26O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14H,1-6,8,11-12,15H2,(H,18,19) 11-phenylundecanoic acid 262.19 76863 BXGC0049732 Phenanthro[1,2-b]furan-6-carboxylic acid, 1,2,6,7,8,9,10,11-octahydro-1,6-dimethyl-10,11-dioxo-, met C20H20O5 QRDSRFIUTJVJAD-SBKAZYGRSA-N COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@H]2C InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3/t10-,20+/m1/s1 340.13 124307422 BXGC0049733 Withalongolide A C28H38O7 FJMXKFSOKLFYRC-CKNDUULBSA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(CO)C(=O)C=C[C@@H]3O)O2)C InChI=1S/C28H38O7/c1-14-10-21(34-25(33)17(14)12-29)15(2)18-4-5-19-16-11-24-28(35-24)23(32)7-6-22(31)27(28,13-30)20(16)8-9-26(18,19)3/h6-7,15-16,18-21,23-24,29-30,32H,4-5,8-13H2,1-3H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 486.26 56649343 CHEMBL1934449 BXGC0049734 Hyponine F C41H47NO19 WNEDHZAREXFCLQ-DXMVGZJGSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3cocc3)[C@H]3C([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(59-36(49)25-12-14-52-15-25)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(56-22(5)45)41(40,39(32,9)51)61-38(27,8)16-54-37(50)26-11-10-13-42-28(18)26/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t1 857.27 477604 BXGC0049735 Patrinoside C21H34O11 BGDMXWQJUGENQP-UHFFFAOYSA-N OCC1C(O)CC2C1C(OC=C2COC1OC(CO)C(C(C1O)O)O)OC(=O)CC(C)C InChI=1S/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3 [6-hydroxy-7-(hydroxymethyl)-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate 462.21 4490287 BXGC0049736 n.a C31H48O4 YAXQAGGRDUKRGH-LKGFUSQFSA-N COC(=O)[C@@]1(C)CC[C@]2(C(=C3C=C[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@]2(C)CO)O)C1)C InChI=1S/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3/t22-,23-,24+,26-,27+,28+,29-,30-,31-/m1/s1 484.36 BXGC0049737 n.a C22H30O9 MFTGHHCPUVBWFW-VQTJNVASSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)CO InChI=1S/C22H30O9/c1-27-15-10-14(11-16(28-2)21(15)26)20(25)19(12-24)31-22-17(29-3)8-13(6-5-7-23)9-18(22)30-4/h8-11,19-20,23-26H,5-7,12H2,1-4H3/t19-,20+/m0/s1 438.19 BXGC0049738 Dexibuprofen C13H18O2 HEFNNWSXXWATRW-JTQLQIEISA-N CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid 206.13 39912 DB09213 IBP 50169047 CHEMBL175 BXGC0049739 Swertianin 8-glucoside C20H20O11 VIUYJOIABSSSIN-DPZUNCSASA-N OC[C@H]1O[C@@H](Oc2c(O)ccc3c2c(=O)c2c(o3)cc(cc2O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-10-3-2-8(22)19(14(10)16(13)25)31-20-18(27)17(26)15(24)12(6-21)30-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20+/m1/s1 2,8-dihydroxy-6-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 436.1 102506431 BXGC0049740 Annuionone E C13H22O3 HYNHXOXLUXVTRM-NDMJEZRESA-N C[C@@H](CC[C@@H]1C(C)(C)CC(=O)C[C@]21OC2)O InChI=1S/C13H22O3/c1-9(14)4-5-11-12(2,3)6-10(15)7-13(11)8-16-13/h9,11,14H,4-8H2,1-3H3/t9-,11+,13-/m0/s1 (3R,4R)-4-[(3S)-3-hydroxybutyl]-5,5-dimethyl-1-oxaspiro[2.5]octan-7-one 226.16 5319213 BXGC0049741 Orthosiphol U C33H42O11 VXLLVGCAWRWNCI-FQNFDSBVSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C33H42O11/c1-9-31(7)16-21(37)25-32(8)22(15-23(41-17(2)34)33(25,40)29(31)39)30(5,6)26(43-19(4)36)24(42-18(3)35)27(32)44-28(38)20-13-11-10-12-14-20/h9-14,21-27,37,40H,1,15-16H2,2-8H3/t21-,22+,23-,24+,25-,26-,27+,31+,32+,33+/m1/s1 [(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-2,3,9-triacetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] benzoate 614.27 637182 CHEMBL509005 BXGC0049742 Euchrestine B C24H29NO2 OFHARTBNOLXMFZ-CXUHLZMHSA-N COc1ccc2c(c1C/C=C(/CCC=C(C)C)\C)[nH]c1c2cc(c(c1)O)C InChI=1S/C24H29NO2/c1-15(2)7-6-8-16(3)9-10-19-23(27-5)12-11-18-20-13-17(4)22(26)14-21(20)25-24(18)19/h7,9,11-14,25-26H,6,8,10H2,1-5H3/b16-9+ 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methoxy-3-methyl-9H-carbazol-2-ol 363.22 15060943 CHEMBL2323766 BXGC0049743 Quercimeritrin 3-O-L-arabinofuranoside C26H28O16 WYROMXDQWJEWEB-OACVLVRCSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C26H28O16/c27-6-14-17(32)20(35)22(37)25(40-14)38-9-4-12(31)16-13(5-9)39-23(8-1-2-10(29)11(30)3-8)24(19(16)34)42-26-21(36)18(33)15(7-28)41-26/h1-5,14-15,17-18,20-22,25-33,35-37H,6-7H2/t14-,15+,17-,18+,20+,21-,22-,25-,26+/m1/s1 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 596.14 102145595 BXGC0049744 Chrysotoxene C18H18O5 JILKBZSAOHQOQD-UHFFFAOYSA-N COc1cc2ccc3c(c2c(c1OC)OC)ccc(c3OC)O InChI=1S/C18H18O5/c1-20-14-9-10-5-6-12-11(7-8-13(19)16(12)21-2)15(10)18(23-4)17(14)22-3/h5-9,19H,1-4H3 1,5,6,7-tetramethoxyphenanthren-2-ol 314.12 5315859 CHEMBL3634641 BXGC0049745 24-Methylene-5alpha-cycloarta-3beta,21-diol C31H52O2 FJXNINQGUTYPNE-DLJSKDEVSA-N OC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CCC(=C)C(C)C InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(18-32)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 456.4 71716352 CHEMBL2331820 BXGC0049746 caiophoraenin C11H18O5 ZVEZLXLQLYOFMK-DRZZNBKRSA-N CO[C@H]1OC(=O)[C@@H]([C@@H]2[C@@H]1[C@@H](CO)C[C@@H]2O)C InChI=1S/C11H18O5/c1-5-8-7(13)3-6(4-12)9(8)11(15-2)16-10(5)14/h5-9,11-13H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,11+/m1/s1 (1S,4R,4aS,5S,7S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-methoxy-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one 230.12 3009696 CHEMBL495270 BXGC0049747 n.a C15H24O2 OVISDQKZYWLLLK-HCKVZZMMSA-N O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(O)(C)C)C InChI=1S/C15H24O2/c1-10-7-13(16)8-11-5-6-12(14(2,3)17)9-15(10,11)4/h8,10,12,17H,5-7,9H2,1-4H3/t10-,12-,15+/m1/s1 (4R,4aS,6R)-6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one 236.18 89960876 BXGC0049748 5-(Heptadeca-8,11-Dienyl)Benzene-1,3-Diol C23H36O2 LQLSZSURMCEKFF-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(c1)O InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6-,10-9- 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol 344.27 14235913 CHEMBL253004 BXGC0049749 n.a C15H26O2 XAAYSDYYZSDWOP-QZOBBIQNSA-N C[C@@H]1CC[C@@]2([C@@H]3[C@H]1CC[C@@]([C@H]3O)(O2)C)C(C)C InChI=1S/C15H26O2/c1-9(2)15-8-5-10(3)11-6-7-14(4,17-15)13(16)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15+/m1/s1 238.19 BXGC0049750 n.a C15H26 UIDUJXXQMGYOIN-BUCHIQEDSA-N C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@H]2C InChI=1S/C15H26/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12-,13-,14-/m1/s1 206.2 BXGC0049751 6'-Methoxy-2',4',4-trihydroxy-3'-(4-hydroxy-3-methyl-2-butenyl)-trans-chalcone C21H22O6 PAISPFQETXMRRU-HGFFJGHSSA-N OC/C(=C/Cc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC)/C InChI=1S/C21H22O6/c1-13(12-22)3-9-16-18(25)11-19(27-2)20(21(16)26)17(24)10-6-14-4-7-15(23)8-5-14/h3-8,10-11,22-23,25-26H,9,12H2,1-2H3/b10-6+,13-3+ (E)-1-[2,4-dihydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 370.14 11451530 BXGC0049752 Pitomycolide C30H36N2O8 PRZLSSSUPGEMFV-BBASFHMESA-N O=C1O[C@@H](CC(=O)O[C@@H](C(C)C)C(=O)N([C@H](C(=N[C@H](C(=O)O[C@@H](C1)c1ccccc1)C)O)C)C)c1ccccc1 InChI=1S/C30H36N2O8/c1-18(2)27-29(36)32(5)20(4)28(35)31-19(3)30(37)39-24(22-14-10-7-11-15-22)17-25(33)38-23(16-26(34)40-27)21-12-8-6-9-13-21/h6-15,18-20,23-24,27H,16-17H2,1-5H3,(H,31,35)/t19-,20-,23-,24-,27-/m0/s1 (3S,6S,9S,13S,17S)-3,6,7-trimethyl-13,17-diphenyl-9-propan-2-yl-1,10,14-trioxa-4,7-diazacycloheptadecane-2,5,8,11,15-pentone 552.25 10875337 BXGC0049753 Oenanthotoxin C17H22O2 UPXPHJXYZGEBCW-SRFVWEJJSA-N CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1 (2E,8E,10E,14R)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol 258.16 44138996 CHEMBL550225 BXGC0049754 2alpha,3beta-dihydroxyolean-13(18)-en-28-oic acid C30H48O4 HJMFZRRKMVZJCX-JZQYXDLISA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C(=O)O)C InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1 (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid 472.36 52952429 CHEMBL1774424 BXGC0049755 Oleic Acid C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-M CCCCCCCC/C=C\CCCCCCCC(=O)[O-] InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9- (Z)-octadec-9-enoate 281.25 5460221 50448437 BXGC0049756 clematichinenoside B C70H114O35 OPDMMMZEWMDDKL-CILBPKMSSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3OC[C@H]([C@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@ InChI=1S/C70H114O35/c1-26-38(75)44(81)49(86)59(95-26)102-54-32(21-72)98-57(52(89)47(54)84)93-23-33-42(79)46(83)51(88)61(100-33)105-64(91)70-17-15-65(3,4)19-29(70)28-9-10-36-66(5)13-12-37(67(6,25-73)35(66)11-14-69(36,8)68(28,7)16-18-70)101-63-56(40(77)30(7 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4 1514.71 49799272 50322746 CHEMBL1171453 BXGC0049757 n.a C15H20O TYPSVDGIQAOBAD-ZFWWWQNUSA-N C=C1CCC[C@@]2([C@H]1Cc1c(C2)occ1C)C InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15-/m0/s1 216.15 BXGC0049758 Corosolic Acid C30H48O4 HFGSQOYIOKBQOW-ZSDYHTTISA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 472.36 6918774 50222205 CHEMBL391533 BXGC0049759 Ligraminol D C21H28O6 MWNKZXPDVFFATH-KRWDZBQOSA-N OCCCc1ccc(c(c1)OC)O[C@@H](Cc1ccc(c(c1)OC)OC)CO InChI=1S/C21H28O6/c1-24-18-8-7-16(13-20(18)25-2)11-17(14-23)27-19-9-6-15(5-4-10-22)12-21(19)26-3/h6-9,12-13,17,22-23H,4-5,10-11,14H2,1-3H3/t17-/m0/s1 (2S)-3-(3,4-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-ol 376.19 56599266 CHEMBL1928004 BXGC0049760 n.a C21H22O11 ZOZXCTSYNLVRKO-JUIPTLLLSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H]2Oc3cc(O)cc(c3C(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17-25,27-29H,7H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1 450.12 BXGC0049761 Salviadione C19H19NO2 NTCFZQOODYXOGM-UHFFFAOYSA-N O=C1CC(C)(C)c2c3c1[nH]c1c3c(cc2)cc(c1=O)C(C)C InChI=1S/C19H19NO2/c1-9(2)11-7-10-5-6-12-15-14(10)17(18(11)22)20-16(15)13(21)8-19(12,3)4/h5-7,9,20H,8H2,1-4H3 293.14 CHEMBL449895 BXGC0049762 11-Hydroxyrankinidine C20H24N2O4 FALAMCOLIJTCTR-QDEBKDIKSA-N CON1c2cc(O)ccc2C2(C1=O)CC1NC/C(=C\C)/C3CC2OCC13 InChI=1S/C20H24N2O4/c1-3-11-9-21-16-8-20(18-7-13(11)14(16)10-26-18)15-5-4-12(23)6-17(15)22(25-2)19(20)24/h3-6,13-14,16,18,21,23H,7-10H2,1-2H3/b11-3+ 356.17 5318332 BXGC0049763 n.a C20H20O6 GVURACOUIXCFBM-UHFFFAOYSA-N COc1cc(ccc1OC)C1=C(OC)C(=O)c2c(C1)cc(O)cc2OC InChI=1S/C20H20O6/c1-23-15-6-5-11(9-16(15)24-2)14-8-12-7-13(21)10-17(25-3)18(12)19(22)20(14)26-4/h5-7,9-10,21H,8H2,1-4H3 356.13 BXGC0049764 sinulariolide C20H30O4 FONRUOAYELOHDC-AWNIVKPZSA-N C/C/1=C\CCC2(C)OC2CC2CCC(C(CC1)O)(C)OC(=O)C2=C InChI=1S/C20H30O4/c1-13-6-5-10-20(4)17(23-20)12-15-9-11-19(3,16(21)8-7-13)24-18(22)14(15)2/h6,15-17,21H,2,5,7-12H2,1,3-4H3/b13-6+ 334.21 5358848 BXGC0049765 8alpha-acetoxyelemol C17H28O3 OVOINWQJBHVFGP-ANQUJSFKSA-N C=C[C@@]1(C)C[C@@H](OC(=O)C)[C@@H](C[C@@H]1C(=C)C)C(O)(C)C InChI=1S/C17H28O3/c1-8-17(7)10-15(20-12(4)18)14(16(5,6)19)9-13(17)11(2)3/h8,13-15,19H,1-2,9-10H2,3-7H3/t13-,14-,15-,17+/m1/s1 [(1R,2R,4R,5R)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexyl] acetate 280.2 44566708 CHEMBL500608 BXGC0049766 n.a C15H22O3 PNWVEHGZQIJPJW-BPLDGKMQSA-N OC(=O)C(=C)[C@@H]1CC[C@@]2([C@](C1)(O)C(=CCC2)C)C InChI=1S/C15H22O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h5,12,18H,2,4,6-9H2,1,3H3,(H,16,17)/t12-,14-,15-/m1/s1 250.16 BXGC0049767 pseudo-ginsenoside F11 C42H72O14 JBGYSAVRIDZNKA-VUIFLECGSA-N OCC1O[C@@H](OC2C[C@]3(C)C([C@@]4(C2C(C)(C)C(O)CC4)C)CC(C2[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)C(C(C1O)O)O[C@@H]1OC(C)C(C(C1O)O)O InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19?,20-,21?,22?,23?,24?,25 (2S)-2-[(2R)-2-[[(8R,10R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy 800.49 44144289 BXGC0049768 Alepterolic acid C20H32O3 LNWOKEZJIRLIDO-ZJGHDVHGSA-N C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-17,21H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,17-,20+/m0/s1 (E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid 320.24 13858188 BXGC0049769 n.a C27H36O15 HAULBAJESPWNOO-HDLDGVABSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)O)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H36O15/c1-8-9-4-12-26-7-39-27(24(37)38-3,20(26)18(34)22(36)42-12)21(35)17(33)19(26)25(9,2)5-10(13(8)29)40-23-16(32)15(31)14(30)11(6-28)41-23/h5,8-9,11-12,14-21,23,28,30-35H,4,6-7H2,1-3H3/t8-,9-,11+,12+,14+,15-,16+,17+,18+,19+,20+,21-,23+,25-,2 600.21 BXGC0049770 picrasin B C21H28O6 GESOKLRVLMVNMO-WCAPFRRUSA-N COC1=C(C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H](C1=O)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C InChI=1S/C21H28O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9,11-14,18,22H,6-8H2,1-5H3/t9-,11+,12+,13+,14-,18+,20-,21+/m1/s1 376.19 12313355 BXGC0049771 1,8-dimethoxyxanthone C15H12O6 LARCBAABNQDTGH-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c1c(o2)ccc(c1O)OC InChI=1S/C15H12O6/c1-19-9-4-3-8-13(14(9)17)15(18)12-10(20-2)5-7(16)6-11(12)21-8/h3-6,16-17H,1-2H3 1,6-dihydroxy-2,8-dimethoxyxanthen-9-one 288.06 5465786 BXGC0049772 n.a C56H77N7O18S MPCIPLGLKBYIIR-VVJXOVRISA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H]([C@H](CC)C)C(=O)O[C@H](C)[C@H](N=C([C@@H](N=C([C@H](COS(=O)(=O)O)OC)O)CCc2ccc(cc2)O)O)C(=N[C@H](C(=N[C@@H]2C(=O)N([C@H](C(=O)N1C)[C@@H](CC)C)[C@H](O)CC2)O)CCc1ccc(cc1)O)O)O InChI=1S/C56H77N7O18S/c1-9-31(3)46-56(74)81-33(5)47(61-50(68)41(26-18-35-13-21-38(65)22-14-35)57-52(70)44(79-8)30-80-82(75,76)77)53(71)58-40(25-17-34-11-19-37(64)20-12-34)49(67)59-42-27-28-45(66)63(54(42)72)48(32(4)10-2)55(73)62(6)43(51(69)60-46)29-36-15- 1167.5 BXGC0049773 Clausenidin C19H20O5 PSVNHBQNGNPKTQ-UHFFFAOYSA-N C=CC(c1c(O)c2C(=O)CC(Oc2c2c1oc(=O)cc2)(C)C)(C)C InChI=1S/C19H20O5/c1-6-18(2,3)14-15(22)13-11(20)9-19(4,5)24-16(13)10-7-8-12(21)23-17(10)14/h6-8,22H,1,9H2,2-5H3 5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3H-pyrano[2,3-h]chromene-4,8-dione 328.13 10404227 CHEMBL453806 BXGC0049774 n.a C14H8Br6O3 CNBWUPDUFTVCLE-UHFFFAOYSA-N COc1c(cc(cc1Br)Br)Oc1c(Br)c(Br)c(c(c1OC)Br)Br InChI=1S/C14H8Br6O3/c1-21-12-6(16)3-5(15)4-7(12)23-14-11(20)9(18)8(17)10(19)13(14)22-2/h3-4H,1-2H3 1,2,3,4-tetrabromo-5-(3,5-dibromo-2-methoxyphenoxy)-6-methoxybenzene 697.56 23247448 CHEMBL148842 BXGC0049775 3'-(beta-D-Xylopyranosyloxy)-7-(beta-D-glucopyranosyloxy)-4',5-dihydroxyflavone C26H28O15 ZSSZPKPFVYSJBE-VVLSUMKGSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O15/c27-7-18-21(33)22(34)24(36)26(41-18)38-10-4-12(29)19-13(30)6-15(39-17(19)5-10)9-1-2-11(28)16(3-9)40-25-23(35)20(32)14(31)8-37-25/h1-6,14,18,20-29,31-36H,7-8H2/t14-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1 5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 580.14 101423611 BXGC0049776 n.a C41H62O19 RXFMCOJBKQMRRX-MYHAROJYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](C)O[C@H]([C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H62O19/c1-17-35(60-38-33(51)30(48)28(46)25(59-38)15-55-36-32(50)29(47)27(45)24(13-42)58-36)31(49)34(52)37(56-17)57-20-5-9-40(16-43)19(12-20)3-4-23-22(40)6-8-39(2)21(7-10-41(23,39)53)18-11-26(44)54-14-18/h11,16-17,19-25,27-38,42,45-53H,3-10,12- 858.39 BXGC0049777 n.a C16H24O4 DWKVFTSXSNTDJB-QCEMKRCNSA-N CO[C@@]12OC(=O)C(=C2C[C@H]2[C@@](C1)(C)CCC[C@]2(C)O)C InChI=1S/C16H24O4/c1-10-11-8-12-14(2,6-5-7-15(12,3)18)9-16(11,19-4)20-13(10)17/h12,18H,5-9H2,1-4H3/t12-,14-,15-,16+/m0/s1 280.17 BXGC0049778 n.a C20H28O6 DJANTOIZZWTJKS-BNXXDBSHSA-N O[C@@H]1[C@@H]2[C@H](Cc3c([C@@]2(C)O)cco3)[C@@]2([C@]([C@H]1O)(O)C(C)(C)CCC2=O)C InChI=1S/C20H28O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,14-16,22-25H,5,7,9H2,1-4H3/t11-,14-,15+,16-,18-,19+,20+/m0/s1 (4aR,5S,6R,6aS,7S,11aS,11bR)-4a,5,6,7-tetrahydroxy-4,4,7,11b-tetramethyl-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-1-one 364.19 21679155 BXGC0049779 marsupsin C16H14O6 IQTGAKWQIFFPQX-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)C(O2)(O)Cc1ccc(cc1)O InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one 302.08 134369 CHEMBL512396 BXGC0049780 morelloflavone C30H20O11 GFWPWSNIXRDQJC-PXJZQJOASA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)O InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m1/s1 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 556.1 12110448 BXGC0049781 hexa-1,5-diene-3,4-dithiol C6H10S2 WHSNQWMIYBTVHE-UHFFFAOYSA-N C=CC(C(C=C)S)S InChI=1S/C6H10S2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2 hexa-1,5-diene-3,4-dithiol 146.02 46835320 BXGC0049782 1-methyl-2-pyrrolecarboxaldehyde C6H7NO OUKQTRFCDKSEPL-UHFFFAOYSA-N O=Cc1cccn1C InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 1-methylpyrrole-2-carbaldehyde 109.05 14504 CHEMBL2229659 BXGC0049783 Erythrodiol C30H50O2 PSZDOEIIIJFCFE-KGBFXJQBSA-N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(C3(C)C)O)[C@@H]2CC(CC1)(C)C)C InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24?,27-,28+,29+,30+/m0/s1 (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 442.38 17751007 BXGC0049784 n.a C17H22O3 VIAGREYUICSQGX-APQLGWMJSA-N CC(=O)O[C@H]1C/C(=C/Cc2c(CC(=C1)C)occ2C)/C InChI=1S/C17H22O3/c1-11-5-6-16-13(3)10-19-17(16)9-12(2)8-15(7-11)20-14(4)18/h5,8,10,15H,6-7,9H2,1-4H3/b11-5+,12-8?/t15-/m0/s1 274.16 BXGC0049785 Rhombifoline C15H20N2O ZVTFRRVBMAUIQW-OLZOCXBDSA-N C=CCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1 InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/t12-,13+/m1/s1 244.16 7067420 BXGC0049786 n.a C65H104O32 DCHDTFKNFKKDOJ-WZCSJZNUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O)O[C@@H]3O[C@H]([C@@H]([C@H]3O)O)CO)(C)C)[C@@H] InChI=1S/C65H104O32/c1-24-34(69)38(73)43(78)54(87-24)93-48-29(22-68)90-53(46(81)41(48)76)86-23-30-37(72)40(75)45(80)57(91-30)97-59(85)65-17-15-60(2,3)19-26(65)25-9-10-32-62(6)13-12-33(61(4,5)31(62)11-14-64(32,8)63(25,7)16-18-65)92-58-50(95-56-44(79)39(74) 1396.65 BXGC0049787 Theasinensin A C44H34O22 YUULFXAQUWEYNP-SSKAMGFJSA-N Oc1cc2OC([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)O InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-6 [(3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 914.15 42607505 BXGC0049788 n.a C24H28O3 UAXXMVQLCVNGIS-VDZCTEQFSA-N CC(=CCc1c(O)cc(c2c1OC(C)(C)[C@@H](C2)O)/C=C/c1ccccc1)C InChI=1S/C24H28O3/c1-16(2)10-13-19-21(25)14-18(12-11-17-8-6-5-7-9-17)20-15-22(26)24(3,4)27-23(19)20/h5-12,14,22,25-26H,13,15H2,1-4H3/b12-11+/t22-/m1/s1 364.2 BXGC0049789 Artemisiifolin C15H20O4 WMFCEEAYDCXJCA-MRPJSKIDSA-N OC/C/1=C\[C@@H](O)[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m1/s1 (3aS,4R,5Z,9E,11aS)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one 264.14 5281424 BXGC0049790 n.a C20H23NO4 LTOLCFJQVFUPNR-QYZOEREBSA-N CCO[C@H]([C@@H]1[C@H](CN(C1=O)C)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C20H23NO4/c1-3-25-19(14-6-10-16(23)11-7-14)18-17(12-21(2)20(18)24)13-4-8-15(22)9-5-13/h4-11,17-19,22-23H,3,12H2,1-2H3/t17-,18+,19+/m1/s1 341.16 BXGC0049791 n.a C63H102O16 USDKJPDGILCTIB-VRBKPCSKSA-N CCCCCCCCCCCCCCCC(=O)O[C@@]1(OCC[C@H]([C@H]1O)C)[C@@H]1C[C@H]([C@H](O1)/C=C/C(=C/[C@@H](C[C@@]1(C)CC[C@@H](O1)[C@@]12CC[C@](O2)(C[C@@H](O1)[C@H]1O[C@@](CC1=O)(C)[C@H]([C@@H]1CC[C@]2(O1)CCC[C@H](O2)[C@H](C(=O)O)C)O)C)C)/C)O InChI=1S/C63H102O16/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-53(66)77-63(55(67)43(4)29-35-71-63)52-37-45(64)48(72-52)26-25-41(2)36-42(3)38-58(6)31-28-51(76-58)62-34-33-59(7,79-62)40-50(75-62)54-46(65)39-60(8,78-54)56(68)49-27-32-61(74-49)30-22-23-47(73 1114.72 BXGC0049792 n.a C37H58O10 YRPYTXUCVFTUJD-SEDNGTKLSA-N CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)[C@@H]2[C@@](O1)(O)[C@@H](C(O2)(C)C)O)C InChI=1S/C37H58O10/c1-18-25-20(46-37(42)28(18)47-32(5,6)30(37)41)15-34(8)23-10-9-22-31(3,4)24(11-12-35(22)17-36(23,35)14-13-33(25,34)7)45-29-27(40)26(39)21(16-43-29)44-19(2)38/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20-,21+,22-,23-,24-,25-,26-,27+,28+,29-,30+, 662.4 21577101 BXGC0049793 luteolin-4'-o-glucoside C21H20O11 UHNXUSWGOJMEFO-MKJMBMEGSA-N OC[C@H]1OC(Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21?/m1/s1 5,7-dihydroxy-2-[3-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 448.1 12304738 BXGC0049794 3-(3-Carboxy-1,5-dihydroxy-12H-pyrido[3,2-a]phenoxazine-11-ylcarbonyl)-L-alanine C20H15N3O8 WSRZQBTZCCBWOL-QMMMGPOBSA-N N[C@H](C(=O)O)CC(=O)c1cccc2c1Nc1c(O2)cc(c2c1c(O)cc(n2)C(=O)O)O InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/t8-/m0/s1 11-[(3S)-3-amino-3-carboxypropanoyl]-5-hydroxy-1-oxo-4,12-dihydropyrido[3,2-a]phenoxazine-3-carboxylic acid 425.09 102456720 BXGC0049795 tribulusamide A C36H36N2O8 DROXVBRNXCRUHP-WUVWWEHLSA-N COc1cc(/C=C/C(=NCCc2ccc(cc2)O)O)cc2c1O[C@H]([C@H]2C(=NCCc1ccc(cc1)O)O)c1ccc(c(c1)OC)O InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34-/m0/s1 (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide 624.25 100916556 BXGC0049796 Z-5-Nonadecene C19H38 LHPVEDYVSCTZAY-LUAWRHEFSA-N CCCCCCCCCCCCC/C=C\CCCC InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h9,11H,3-8,10,12-19H2,1-2H3/b11-9- (Z)-nonadec-5-ene 266.3 5364560 BXGC0049797 Veranisatin B C16H20O9 BPDHZCGFGOWILW-FTEADFMUSA-N COC(=O)[C@]1(O)[C@@H]2OC(=O)[C@@H]([C@@]3(C2)[C@]([C@@]21COC2=O)(O)CC[C@H]3C)O InChI=1S/C16H20O9/c1-7-3-4-15(21)13(7)5-8(25-10(18)9(13)17)16(22,12(20)23-2)14(15)6-24-11(14)19/h7-9,17,21-22H,3-6H2,1-2H3/t7-,8-,9+,13+,14-,15-,16-/m1/s1 356.11 10498456 BXGC0049798 4-dodecanolide C12H22O2 WGPCZPLRVAWXPW-LLVKDONJSA-N CCCCCCCC[C@@H]1CCC(=O)O1 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3/t11-/m1/s1 (5R)-5-octyloxolan-2-one 198.16 10888889 BXGC0049799 n.a C34H24O22 UCTUGQCJSNXNNR-YERXRVFLSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O InChI=1S/C34H24O22/c35-6-16-23(44)28(55-30(46)7-1-11(36)19(40)12(37)2-7)29(34(50)52-16)56-33(49)10-4-13(38)20(41)24(45)25(10)51-15-5-9-18-17-8(31(47)54-27(18)22(15)43)3-14(39)21(42)26(17)53-32(9)48/h1-5,16,23,28-29,34-45,50H,6H2/t16-,23-,28+,29-,34+/m1/s1 784.08 BXGC0049800 n.a C15H24O2 GJHJZCGMDGIUKC-LALPHHSUSA-N C=C[C@]1(C)CC[C@@H](O1)[C@H](C(=O)C(C=C)(C)C)C InChI=1S/C15H24O2/c1-7-14(4,5)13(16)11(3)12-9-10-15(6,8-2)17-12/h7-8,11-12H,1-2,9-10H2,3-6H3/t11-,12-,15-/m1/s1 236.18 BXGC0049801 Thymidine C10H14N2O5 IQFYYKKMVGJFEH-XLPZGREQSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(nc1=O)O InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione 242.09 5789 DB04485 THM CHEMBL52609 BXGC0049802 n.a C10H10N2O3 HQYXWMMNGCCJDD-RXMQYKEDSA-N OC(=N)C[C@H]1C(=Nc2c1c(O)ccc2)O InChI=1S/C10H10N2O3/c11-8(14)4-5-9-6(12-10(5)15)2-1-3-7(9)13/h1-3,5,13H,4H2,(H2,11,14)(H,12,15)/t5-/m1/s1 2-[(3R)-4-hydroxy-2-oxo-1,3-dihydroindol-3-yl]acetamide 206.07 60156063 CHEMBL2063291 BXGC0049803 n.a C13H10O IILULJQHPCSNET-CHOZFAJLSA-N CC#CC#CC#C/C=C\[C@@H]1CC=CO1 InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h8-10,12-13H,11H2,1H3/b10-8-/t13-/m1/s1 182.07 BXGC0049804 n.a C24H36O6 VORHAOSDGGICSS-VXAMWORUSA-N CC(=O)O[C@@H]1C[C@@H]2[C@@](C)(CCC[C@@]2([C@@]23C1=C[C@@](CC2)(OO3)C(C)C)C)COC(=O)C InChI=1S/C24H36O6/c1-15(2)23-10-11-24(30-29-23)18(13-23)19(28-17(4)26)12-20-21(5,14-27-16(3)25)8-7-9-22(20,24)6/h13,15,19-20H,7-12,14H2,1-6H3/t19-,20-,21+,22+,23-,24+/m1/s1 420.25 BXGC0049805 Isochaihulactone C22H22O7 CJLVKDPRUXBTJQ-APSNUPSMSA-N COc1cc(/C=C/2\C(=O)OCC2Cc2ccc3c(c2)OCO3)cc(c1OC)OC InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7- (3Z)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one 398.14 11661256 CHEMBL4283248 BXGC0049806 tectol C30H26O4 FVTJXDIACKJEPH-UHFFFAOYSA-N Oc1c(c2c3C=CC(Oc3c3c(c2O)cccc3)(C)C)c2C=CC(Oc2c2c1cccc2)(C)C InChI=1S/C30H26O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-16,31-32H,1-4H3 5-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromen-6-ol 450.18 161453 CHEMBL461704 BXGC0049807 n.a C53H90O22 NODILNFGTFIURN-FCUDRQNNSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H] InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)7 1078.59 BXGC0049808 n.a C22H31NO PSOQPSXOOXHHBU-NJAOXFEXSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@@]23[C@@H]1CC[C@@H]3[C@@H](N(C2)C)C)C InChI=1S/C22H31NO/c1-14-18-6-7-20-17-5-4-15-12-16(24)8-10-21(15,2)19(17)9-11-22(18,20)13-23(14)3/h8,10,12,14,17-20H,4-7,9,11,13H2,1-3H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1 325.24 BXGC0049809 Methylconiine C9H19N CUBHREGSQFAWDJ-SECBINFHSA-O CCC[C@@H]1CCCC[NH+]1C InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m1/s1 (2R)-1-methyl-2-propylpiperidin-1-ium 142.16 25203444 BXGC0049810 Jasminoside A C16H26O7 FOONTNRMWNJWCL-MZHQWRCYSA-N OC[C@H]1O[C@@H](OC[C@H]2C(=CC(=O)CC2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O7/c1-8-4-9(18)5-16(2,3)10(8)7-22-15-14(21)13(20)12(19)11(6-17)23-15/h4,10-15,17,19-21H,5-7H2,1-3H3/t10-,11+,12+,13-,14+,15+/m0/s1 (4R)-3,5,5-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 330.17 98050833 BXGC0049811 ent-16-Kaurene-3beta,15beta,18-triol C20H32O3 JSICAMHPRQJNMG-WWWUCTDISA-N OC[C@@]1(C)[C@H](O)CC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@@H]3O)C InChI=1S/C20H32O3/c1-12-13-4-5-15-18(2)8-7-16(22)19(3,11-21)14(18)6-9-20(15,10-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15+,16-,17+,18-,19-,20-/m1/s1 320.24 15946298 BXGC0049812 13-Hydroxykaur-16-en-18-al C20H30O2 FCBPGJGLXFXABE-YRIPFXIYSA-N O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C InChI=1S/C20H30O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h13,15-16,22H,1,4-12H2,2-3H3/t15-,16+,17+,18-,19-,20+/m1/s1 302.22 100967712 BXGC0049813 n.a C20H26O7 KDARIUDGXONUBS-MQZLVKNTSA-N C/C=C(\C(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@](OO2)(C=C3)C)/C InChI=1S/C20H26O7/c1-6-10(2)16(21)24-12-9-19(5,23)20-8-7-18(4,26-27-20)15(20)14-13(12)11(3)17(22)25-14/h6-8,11-15,23H,9H2,1-5H3/b10-6-/t11-,12-,13+,14-,15-,18+,19+,20-/m0/s1 378.17 BXGC0049814 n.a C10H18O2 NSMIMJYEKVSYMT-OLKPEBQYSA-N OC/C(=C/CC[C@@](C=C)(O)C)/C InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+/t10-/m1/s1 (2E,6S)-2,6-dimethylocta-2,7-diene-1,6-diol 170.13 11206026 BXGC0049815 Kuwanon T C25H26O6 KATQHJZHAFCFAQ-UHFFFAOYSA-N CC(=CCc1c(O)ccc(c1O)c1oc2cc(O)cc(c2c(=O)c1CC=C(C)C)O)C InChI=1S/C25H26O6/c1-13(2)5-7-16-19(27)10-9-17(23(16)29)25-18(8-6-14(3)4)24(30)22-20(28)11-15(26)12-21(22)31-25/h5-6,9-12,26-29H,7-8H2,1-4H3 2-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one 422.17 15231527 BXGC0049816 Adenosine 2',3'-bisphosphoric acid C10H15N5O10P2 OPKRDZWOEPBNBL-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)n1cnc2c1ncnc2N InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(4(1-16)23-10)24-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-phosphonooxyoxolan-3-yl] dihydrogen phosphate 427.03 54162515 BXGC0049817 (1R)-1-(4-Hydroxybenzyl)-2,2-dimethyl-7-methoxy-8-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-ium C19H23NO3 POJZOQWVMMYVBU-MRXNPFEDSA-O COc1ccc2c(c1O)[C@@H](Cc1ccc(cc1)O)[N+](CC2)(C)C InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m1/s1 (1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol 314.18 101677941 BXGC0049818 lycoflexine C17H25NO2 SJIMDGIDDDGXLI-OSRSDYAFSA-N C[C@@H]1C[C@H]2CC(=O)[C@]34[C@]2(C(=O)C1)CCCN(C4)CCC3 InChI=1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/t12-,13+,16+,17-/m1/s1 275.19 442486 BXGC0049819 n.a C65H62O16 MNFKVAGGBBUDER-CDUAYLONSA-N Cc1c(O)c(Cc2c(O)c(C(=O)/C=C/c3ccccc3)c3c4c2O[C@@H]2c5c(O)c(C(=O)C)c6c(c5OC([C@@H]2[C@H]4CC(O3)(C)C)(C)C)C[C@@H]2[C@@H](O6)c3c(O)c(C)c(c(c3OC2(C)C)C(=O)/C=C/c2ccccc2)O)c(c(c1O)C(=O)C)O InChI=1S/C65H62O16/c1-28-49(70)34(53(74)41(30(3)66)50(28)71)25-35-54(75)45(40(69)24-22-33-19-15-12-16-20-33)60-43-37(27-63(5,6)79-60)48-62(78-56(35)43)47-55(76)42(31(4)67)57-36(58(47)80-65(48,9)10)26-38-59(77-57)46-52(73)29(2)51(72)44(61(46)81-64(38,7)8)3 1098.4 BXGC0049820 vanicoside B C49H48O20 ALSDWGAQQGXOHC-PWYSLETCSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(COC(=O)/C=C/c4ccc(cc4)O)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(cc3)O)O)COC(=O)/C=C/c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,5 [(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-( 956.27 10033855 CHEMBL492323 BXGC0049821 n.a C15H22O8 HTVMPDNVTKKUAR-KRWIWSHESA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2C=C[C@H]3O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H22O8/c1-6-5-21-14(7-2-3-8(17)10(6)7)23-15-13(20)12(19)11(18)9(4-16)22-15/h2-3,5,7-20H,4H2,1H3/t7-,8-,9+,10-,11+,12-,13+,14+,15-/m1/s1 330.13 BXGC0049822 Pisatin C17H14O6 LZMRDTLRSDRUSU-XPIYUZGUSA-N COc1ccc2c(c1[3H])OC[C@]1([C@@H]2Oc2c1c([3H])c1c(c2[3H])OCO1)O InChI=1S/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m1/s1/i4T,5T,6T 314.08 10687152 BXGC0049823 n.a C45H72O17 CLTHDRYPLHEQEI-UBPIYBGTSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@@H](O[C@H]4CC[C@]5(C(=CC[C@H]6[C@H]5CC[C@@]5([C@@H]6C[C@@H]6[C@H]5[C@@H](C)[C@@]5(O6)CC[C@H](CO5)C)C)C4)C)[C@@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O)O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H72O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-40-37(53)35(51)33(49)29(60-40)18-55-42-39(36(52)31(47)21(3)57-42)61-41-38(54)34(50)32(48)28(16-46)59-41/h6,19-21,23-42,46-54H,7-18H2,1- 884.48 BXGC0049824 2,2'-Dihydroxy-4,7,4',7'-Tetramethoxy-1,1'-Biphenanthrene C32H26O6 OYYLGWXTPCWTAJ-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1cc2)OC)c1c(O)cc(c2c1ccc1c2ccc(c1)OC)OC InChI=1S/C32H26O6/c1-35-19-7-11-21-17(13-19)5-9-23-29(21)27(37-3)15-25(33)31(23)32-24-10-6-18-14-20(36-2)8-12-22(18)30(24)28(38-4)16-26(32)34/h5-16,33-34H,1-4H3 1-(2-hydroxy-4,7-dimethoxyphenanthren-1-yl)-4,7-dimethoxyphenanthren-2-ol 506.17 11684843 CHEMBL498129 BXGC0049825 crinamidine C17H19NO5 HHEOZJCKMANJQV-CUQLUGJVSA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3C[C@H]([C@H]1[C@@H]4O1)O InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/t10-,12-,14+,16+,17+/m1/s1 317.13 399204 BXGC0049826 5,2'-Dihydroxy-7-methoxy- 6,8-dimethylflavone C18H16O5 FXMUJVDVKKTZCR-UHFFFAOYSA-N COc1c(C)c(O)c2c(c1C)oc(cc2=O)c1ccccc1O InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-6-4-5-7-12(11)19)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3 5-hydroxy-2-(2-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one 312.1 44257614 BXGC0049827 n.a C22H26O6 PUUOFDSIXUDJHE-YXBWYFRISA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)C)O)C[C@@H](C(O)(C)C)O InChI=1S/C22H26O6/c1-13-5-7-14(8-6-13)9-10-16(23)20-18(28-4)12-17(24)15(21(20)26)11-19(25)22(2,3)27/h5-10,12,19,24-27H,11H2,1-4H3/b10-9+/t19-/m0/s1 386.17 BXGC0049828 n.a C17H24O4 FIBPQNOQMZOJAV-VBUBNCOFSA-N CC(=O)OOC/C/1=C/CCC(=C)[C@H]2[C@@H](CC1=O)C(C2)(C)C InChI=1S/C17H24O4/c1-11-6-5-7-13(10-20-21-12(2)18)16(19)8-15-14(11)9-17(15,3)4/h7,14-15H,1,5-6,8-10H2,2-4H3/b13-7-/t14-,15+/m0/s1 292.17 BXGC0049829 n.a C23H24O9 KIEXBEYVKJHRFX-JFSTXAPLSA-N OC[C@]1(C)Oc2ccc3c(c2C[C@@H]1O)O[C@H]1[C@](C3=O)(O)c2cc(OC)c(cc2OC1)OC InChI=1S/C23H24O9/c1-22(10-24)18(25)6-12-14(32-22)5-4-11-20(12)31-19-9-30-15-8-17(29-3)16(28-2)7-13(15)23(19,27)21(11)26/h4-5,7-8,18-19,24-25,27H,6,9-10H2,1-3H3/t18-,19+,22-,23+/m0/s1 444.14 BXGC0049830 terpinenol-4 C10H18O WRYLYDPHFGVWKC-JTQLQIEISA-N CC1=CC[C@@](CC1)(O)C(C)C InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3/t10-/m0/s1 (1R)-4-methyl-1-propan-2-ylcyclohex-3-en-1-ol 154.14 5325830 CHEMBL2287509 BXGC0049831 3alpha-Hydroxyoleana-5,12-diene-27-oic acid C30H46O3 JIPGXRGBUPVACU-IBNURMDSSA-N O[C@@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2CC=C2[C@]3(CC[C@@]3([C@H]2CC(C)(C)CC3)C)C(=O)O)C)C1(C)C)C InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,10,20,22-23,31H,9,11-18H2,1-7H3,(H,32,33)/t20-,22+,23+,27+,28-,29+,30+/m0/s1 (4aR,6aR,6aR,6bR,10R,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-6a-carboxylic acid 454.34 44236362 CHEMBL557099 BXGC0049832 isosclerone C10H10O3 ZXYYTDCENDYKBR-ZETCQYMHSA-N O[C@H]1CCC(=O)c2c1cccc2O InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m0/s1 (4S)-4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one 178.06 13369486 50049521 CHEMBL3318321 BXGC0049833 n.a C46H64O26 ULGBUJXRALOERZ-SCNQDKSNSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(c(c2OC)C/C=C/c2cc(OC)c(c(c2)OC)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)/C=C/COC(=O)C[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CC(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H64O26/c1-46(15-29(50)51,72-45-39(61)36(58)33(55)28(19-49)69-45)16-30(52)66-11-7-9-21-14-25(64-4)42(71-44-38(60)35(57)32(54)27(18-48)68-44)40(65-5)22(21)10-6-8-20-12-23(62-2)41(24(13-20)63-3)70-43-37(59)34(56)31(53)26(17-47)67-43/h6-9,12-14,26 1032.37 BXGC0049834 Cycloart-24-ene-1alpha,2alpha,3beta-triol C30H50O3 DATCMCBQCCLKRF-QMIHFCROSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)[C@@H](O)[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O3/c1-18(2)9-8-10-19(3)20-13-14-28(7)22-12-11-21-26(4,5)24(32)23(31)25(33)30(21)17-29(22,30)16-15-27(20,28)6/h9,19-25,31-33H,8,10-17H2,1-7H3/t19-,20-,21+,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1 458.38 16681226 CHEMBL403639 BXGC0049835 Arnidiol C30H50O2 IOPDFSGGBHSXSV-IMLFCHQCSA-N C=C1CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1 (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol 442.38 10478550 BXGC0049836 PARAHERQUAMIDE B C27H33N3O4 JPDNNPOSGMWCHG-NNSXXJBVSA-N OC1=Nc2c([C@@]31C[C@]14[C@H](C3(C)C)C[C@]3(N(C1)CCC3)C(=O)N4C)ccc1c2OC=CC(O1)(C)C InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-21(31)27(16)14-26-15-30-11-6-9-25(30,22(32)29(26)5)13-18(26)24(27,3)4/h7-8,10,12,18H,6,9,11,13-15H2,1-5H3,(H,28,31)/t18-,25-,26+,27+/m0/s1 463.25 11812622 CHEMBL2252930 BXGC0049837 Silybin C25H22O10 SEBFKMXJBCUCAI-HKTJVKLFSA-N OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 31553 50084982 CHEMBL431701 BXGC0049838 4-Methoxy-1-phenazinecarboxylic acid methyl ester C15H12N2O3 YKVYTBONTCUWEC-UHFFFAOYSA-N COC(=O)c1ccc(c2c1nc1ccccc1n2)OC InChI=1S/C15H12N2O3/c1-19-12-8-7-9(15(18)20-2)13-14(12)17-11-6-4-3-5-10(11)16-13/h3-8H,1-2H3 methyl 4-methoxyphenazine-1-carboxylate 268.08 21679906 BXGC0049839 (1R,2R,2''R,4R,4aS,5'S,5''R,8aS)-4-Acetoxy-3,4,4a,5,6,7,8,8a-octahydro-2'',5''-dimethoxy-2,5,5,8a-tetramethyldispiro[naphthalene-1(2H),2'-oxolane-5',4''-oxolane] C24H40O6 YCGYYZXBHVNOIX-VBKRYCECSA-N CO[C@@H]1O[C@H](C[C@]21CC[C@@]1(O2)[C@H](C)C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)OC InChI=1S/C24H40O6/c1-15-13-17(28-16(2)25)19-21(3,4)9-8-10-22(19,5)24(15)12-11-23(30-24)14-18(26-6)29-20(23)27-7/h15,17-20H,8-14H2,1-7H3/t15-,17-,18-,19+,20-,22+,23+,24-/m1/s1 424.28 11796606 CHEMBL517633 BXGC0049840 dehydrogeijerin C15H14O4 XJDSLGAFRQCARR-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1C(=O)C=C(C)C InChI=1S/C15H14O4/c1-9(2)6-12(16)11-7-10-4-5-15(17)19-13(10)8-14(11)18-3/h4-8H,1-3H3 7-methoxy-6-(3-methylbut-2-enoyl)chromen-2-one 258.09 620900 BXGC0049841 Ethane C2H6 OTMSDBZUPAUEDD-UHFFFAOYSA-N CC InChI=1S/C2H6/c1-2/h1-2H3 ethane 30.05 6324 CHEMBL135626 BXGC0049842 1,3-Dihydroxy-4,5-dimethoxyxanthone-3-O-beta-D-glucopyranoside C21H22O11 XLMSZNWYLZCTEQ-VBLNFAOOSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2OC)oc2c(c3=O)cccc2OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c1-28-10-5-3-4-8-14(24)13-9(23)6-11(19(29-2)20(13)32-18(8)10)30-21-17(27)16(26)15(25)12(7-22)31-21/h3-6,12,15-17,21-23,25-27H,7H2,1-2H3/t12-,15-,16+,17-,21-/m1/s1 1-hydroxy-4,5-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 450.12 5316768 BXGC0049843 n.a C21H36O8 KQYUGTYAOSWTGY-DZDDRJRQSA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@@H]2C(=C)CC[C@@H]3O)C)C(O)(C)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,16+,17+,18-,19+,21-/m1/s1 416.24 BXGC0049844 Vaccaroside F C66H104O33 QFZSGKIWXPVESM-OTXRANDRSA-N OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@@H]1OC(=O)C)C)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO) InChI=1S/C66H104O33/c1-24-47(94-54-43(80)36(73)29(71)22-87-54)42(79)46(83)55(88-24)98-52-51(97-56-44(81)38(75)31(21-68)92-56)48(90-26(3)70)25(2)89-59(52)99-60(86)66-17-16-61(4,5)18-28(66)27-10-11-33-62(6)14-13-35(63(7,23-69)32(62)12-15-64(33,8)65(27,9)19- (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2 1424.65 102316461 BXGC0049845 4-O-p-Coumaroylquinic acid C16H18O7 LDKXJGREMRAESV-FWDXKVTKSA-N O[C@@H]1CC(O)(C[C@H](C1C(=O)/C=C/c1ccc(cc1)O)O)C(=O)O InChI=1S/C16H18O7/c17-10-4-1-9(2-5-10)3-6-11(18)14-12(19)7-16(23,15(21)22)8-13(14)20/h1-6,12-14,17,19-20,23H,7-8H2,(H,21,22)/b6-3+/t12-,13-,14?,16?/m1/s1 (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]cyclohexane-1-carboxylic acid 322.11 101639422 BXGC0049846 4-[(E)-2-(3,5-Dimethoxyphenyl)Ethenyl]-2-Methoxyphenol C17H18O4 QEHTYBCDRGQJGN-SNAWJCMRSA-N COc1cc(/C=C/c2ccc(c(c2)OC)O)cc(c1)OC InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-16(18)17(10-12)21-3/h4-11,18H,1-3H3/b5-4+ 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol 286.12 5809575 CHEMBL119576 BXGC0049847 7-O-Methylthalirugine C39H46N2O7 DOQVBICOHATKLX-ACHIHNKUSA-N COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(OC)c(c2O)OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC InChI=1S/C39H46N2O7/c1-40-16-14-26-21-34(44-4)35(45-5)22-29(26)31(40)19-25-10-13-33(43-3)36(20-25)48-27-11-8-24(9-12-27)18-32-30-23-37(46-6)39(47-7)38(42)28(30)15-17-41(32)2/h8-13,20-23,31-32,42H,14-19H2,1-7H3/t31-,32-/m0/s1 (1S)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol 654.33 102402634 BXGC0049848 n.a C25H36O4 AWQJCRIJWHZSBI-QHCPKHFHSA-N OC1=C(C(=O)CCCCCCCCCCCCc2ccccc2)C(=O)[C@H](CC1)O InChI=1S/C25H36O4/c26-21(24-22(27)18-19-23(28)25(24)29)17-13-8-6-4-2-1-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,23,27-28H,1-8,10,13-14,17-19H2/t23-/m0/s1 400.26 BXGC0049849 (-)-Chrysanthenone C10H14O IECBDTGWSQNQID-SFYZADRCSA-N CC1=CC[C@@H]2C(=O)[C@H]1C2(C)C InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1 (1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-7-one 150.1 12303211 BXGC0049850 irehdiamine A C21H36N2 XDELLWIDOQOKHV-YZXCLFAISA-N N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N)C)C)C1)C InChI=1S/C21H36N2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19H,5-12,22-23H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1 (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine 316.29 92198 BXGC0049851 n.a C26H44O6 MWIIJKQLNNDGLP-FSEUMVHSSA-N CC[C@@H](C(=O)O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)O[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](CC2)C(=C)C)C)C InChI=1S/C26H44O6/c1-8-16(4)23(29)31-22-21(28)20(27)17(5)30-24(22)32-26(7)12-9-11-25(6)13-10-18(15(2)3)14-19(25)26/h16-22,24,27-28H,2,8-14H2,1,3-7H3/t16-,17+,18+,19-,20-,21-,22+,24-,25-,26-/m0/s1 452.31 BXGC0049852 lithospermic acid C27H22O12 UJZQBMQZMKFSRV-UHFFFAOYSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37) 4-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 538.11 4482010 BXGC0049853 Brevipolide I C22H24O7 XGNLXIVLBLLTIG-JKMWVEESSA-N COc1ccc(cc1)/C=C\C(=O)O[C@H](C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]1CC=CC(=O)O1)O)C InChI=1S/C22H24O7/c1-13(28-20(24)11-8-14-6-9-15(27-2)10-7-14)21(25)16-12-17(16)22(26)18-4-3-5-19(23)29-18/h3,5-11,13,16-18,22,26H,4,12H2,1-2H3/b11-8-/t13-,16-,17-,18+,22-/m0/s1 [(2S)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate 400.15 71522009 CHEMBL2336689 BXGC0049854 n.a C24H22O7 ZCHCYEGLUJFMGI-NJDYNZTKSA-N COc1cc2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2c(c1[C@@H](c1ccc(cc1)O)C)O)O InChI=1S/C24H22O7/c1-12(13-3-7-15(25)8-4-13)19-17(30-2)11-18-20(21(19)27)22(28)23(29)24(31-18)14-5-9-16(26)10-6-14/h3-12,23-27,29H,1-2H3/t12-,23+,24-/m1/s1 422.14 BXGC0049855 Delphinidin 3-glucoside C21H20O12 XENHPQQLDPAYIJ-YXRUOGEQSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17+,18+,19-,21-/m1/s1 (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 466.11 5316498 BXGC0049856 Polygalatenoside C C19H26O11 JJHWJXOVGLKJPQ-OZKKQLQWSA-N OC[C@H]1O[C@H](O[C@H]2CO[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@H]1OC(=O)c1ccccc1)O)O InChI=1S/C19H26O11/c20-6-10-13(22)14(23)12(8-27-10)29-19-16(25)15(24)17(11(7-21)28-19)30-18(26)9-4-2-1-3-5-9/h1-5,10-17,19-25H,6-8H2/t10-,11-,12+,13-,14-,15-,16-,17+,19-/m1/s1 [(2R,3R,4R,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate 430.15 94202972 BXGC0049857 curzerene C15H20O HICAMHOOTMOHPA-HIFRSBDPSA-N C=C[C@@]1(C)Cc2occ(c2C[C@@H]1C(=C)C)C InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3/t13-,15+/m1/s1 (5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran 216.15 12305301 BXGC0049858 Chalcone C15H12O DQFBYFPFKXHELB-VAWYXSNFSA-N O=C(c1ccccc1)/C=C/c1ccccc1 InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ (E)-1,3-diphenylprop-2-en-1-one 208.09 637760 29143 CHEMBL7976 BXGC0049859 .beta.-Funebrene C15H24 DYLPEFGBWGEFBB-GUIRCDHDSA-N C=C1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1 204.19 16213223 BXGC0049860 n.a C30H48O3 WPBGCPZWNLNRGV-HVSASVQGSA-N C[C@H]1CC[C@]23[C@@H]([C@@H]1C)[C@H]1[C@H](OC3=O)C[C@H]3[C@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O InChI=1S/C30H48O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-24,31H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22-,23-,24+,27-,28-,29+,30+/m0/s1 456.36 BXGC0049861 2-(2-Methoxy-4-hydroxyphenyl)-5-[(E)-3-hydroxy-1-propenyl]benzofuran C18H16O4 ULJHNHGYZYFAIG-NSCUHMNNSA-N OC/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1OC)O InChI=1S/C18H16O4/c1-21-17-11-14(20)5-6-15(17)18-10-13-9-12(3-2-8-19)4-7-16(13)22-18/h2-7,9-11,19-20H,8H2,1H3/b3-2+ 4-[5-[(E)-3-hydroxyprop-1-enyl]-1-benzofuran-2-yl]-3-methoxyphenol 296.1 14704570 BXGC0049862 alpha-viniferin C42H30O9 KUTVNHOAKHJJFL-ZSIJVUTGSA-N Oc1cc2c3c(c1)O[C@H]([C@@H]3c1cc(O)cc3c1[C@@H](c1c4[C@H]2[C@H](Oc4cc(c1)O)c1ccc(cc1)O)[C@@H](O3)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1 678.19 196402 50362650 CHEMBL443463 BXGC0049863 hovetrichoside A C23H30O11 COCNEZCGILVYSK-CZVNNXFVSA-N OC[C@@H]([C@H](c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O InChI=1S/C23H30O11/c1-31-16-7-11(3-5-14(16)26)13(9-24)22(12-4-6-15(27)17(8-12)32-2)34-23-21(30)20(29)19(28)18(10-25)33-23/h3-8,13,18-30H,9-10H2,1-2H3/t13-,18-,19-,20+,21-,22+,23+/m1/s1 (2R,3R,4S,5S,6R)-2-[(1R,2S)-3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 482.18 21668725 BXGC0049864 Transconitine C C40H65NO7 WHWURDKMQDQFAX-QORIEWQYSA-N CCCCCCCCCCCCCCCC(=O)O[C@@]12C[C@H](OC)[C@@H]3[C@@H]([C@H]2[C@H]([C@@]24[C@H]5[C@@H]1C[C@@H]2[C@@](C=N5)(COC)CC[C@@H]4OC)C3)OC(=O)C InChI=1S/C40H65NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(43)48-39-24-31(45-4)28-22-29(35(39)36(28)47-27(2)42)40-32-23-30(39)37(40)41-25-38(32,26-44-3)21-20-33(40)46-5/h25,28-33,35-37H,6-24,26H2,1-5H3/t28-,29-,30+,31+,32-,33+,35-,36+,37-,38+,39+,40-/ 671.48 101939156 BXGC0049865 L-.alpha.-Pinene C10H16 GRWFGVWFFZKLTI-IENPIDJESA-N CC1=CC[C@H]2CC1C2(C)C InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9?/m0/s1 (1S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-ene 136.13 12223113 BXGC0049866 quadrangularic acid H C30H44O7 NLELKFNNSPFKBZ-KIOOGCJKSA-N CC(=C)C(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C(=O)O InChI=1S/C30H44O7/c1-16(2)19(31)7-6-17(24(34)35)18-10-11-27(4)20-8-9-21-28(5,25(36)37)22(32)14-23(33)30(21)15-29(20,30)13-12-26(18,27)3/h17-18,20-23,32-33H,1,6-15H2,2-5H3,(H,34,35)(H,36,37)/t17-,18-,20+,21+,22+,23+,26-,27+,28+,29+,30-/m1/s1 516.31 10768191 CHEMBL515770 BXGC0049867 Silybin C25H22O10 SEBFKMXJBCUCAI-PQVVKJAFSA-N OC[C@@H]1Oc2ccc(cc2O[C@H]1c1ccc(c(c1)OC)O)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m0/s1 (2S,3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 1549163 BXGC0049868 n.a C33H52O6 QCWGXSMEFJNABK-XPXBSAGBSA-N O=C[C@H]1[C@H](C(=O)C)[C@H](OC(=O)C[C@@H](C(C)C)O)C[C@@H]2[C@]1(C)C(=O)C[C@@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CCC[C@]2(C)CC InChI=1S/C33H52O6/c1-9-30(5)12-10-13-31(6)24(30)11-14-32(7)25(31)17-27(37)33(8)21(18-34)29(20(4)35)23(16-26(32)33)39-28(38)15-22(36)19(2)3/h18-19,21-26,29,36H,9-17H2,1-8H3/t21-,22-,23+,24+,25-,26-,29-,30-,31-,32+,33+/m0/s1 544.38 BXGC0049869 (-)-Phylligenin C21H24O6 CPJKKWDCUOOTEW-SORVUCRQSA-N COc1cc(ccc1OC)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21-/m1/s1 4-[(3R,3aS,6S,6aS)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 372.16 12314158 CHEMBL457587 BXGC0049870 Isorhapotogenin C15H14O4 ANNNBEZJTNCXHY-UHFFFAOYSA-N COc1cc(C=Cc2cc(O)cc(c2)O)ccc1O InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3 5-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol 258.09 53395093 BXGC0049871 n.a C53H90O22 JDCPEKQWFDWQLI-FYJCIVCBSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@@H]2O[C@@H](CO[C@H]3O[C@@H]([C@@H]([C@@H]3O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@ InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)7 1078.59 BXGC0049872 n.a C35H64O6 PYNFAPLXMQHUNR-QFPJZPNVSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H](CC1=C[C@H](OC1=O)C)O)O)O InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3/t28-,30+,31-,32-,33-,34-/m1/s1 (2R)-4-[(2S,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 580.47 59456634 BXGC0049873 Epipaulownin C20H18O7 CAQZFLPWHBKTTR-NWTFUFRBSA-N O[C@]12CO[C@@H]([C@H]1CO[C@H]2c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19+,20-/m1/s1 (3S,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol 370.11 11068649 BXGC0049874 (l)-Edunol C21H20O5 UFBHHWPUVXVFRG-BTYIYWSLSA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1)C InChI=1S/C21H20O5/c1-11(2)3-4-12-5-14-17(7-16(12)22)23-9-15-13-6-19-20(25-10-24-19)8-18(13)26-21(14)15/h3,5-8,15,21-22H,4,9-10H2,1-2H3/t15-,21-/m0/s1 352.13 182148 CHEMBL1976045 BXGC0049875 Licoarylcoumarin C21H20O6 LCRIQVFKVCYUAO-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc(=O)c(c2)c1ccc(cc1O)O)OC)(C)C InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methylbut-3-en-2-yl)chromen-2-one 368.13 10090416 CHEMBL3808458 BXGC0049876 strophanthidin 6-deoxyglucoside C29H42O10 HULMNSIAKWANQO-RMBZBVRKSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1OC(C)[C@H](C(C1O)O)O InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15?,17-,18+,19?,20?,22+,23?,24?,25-,26+,27-,28-,29-/m0/s1 (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 550.28 20341 BXGC0049877 (5R)-2,6,9-Humulatrien-5-Ol-8-One C15H22O2 NBVYFPSAUFQMAK-XVCAIJIUSA-N C/C/1=C\CC(C)(C)/C=C/C(=O)/C(=C/[C@@H](C1)O)/C InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+/t13-/m1/s1 (2E,4R,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one 234.16 11310871 50242095 CHEMBL469850 BXGC0049878 Dammaradienyl acetate C32H52O2 CRWQCIAHDTXLKB-DWKUDBNXSA-N CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)C InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-31(8)25(24)13-14-27-30(7)18-17-28(34-23(4)33)29(5,6)26(30)16-20-32(27,31)9/h11,24-28H,3,10,12-20H2,1-2,4-9H3/t24-,25-,26+,27-,28+,30+,31-,32-/m1/s1 [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 468.4 14137680 BXGC0049879 3,5,6-trihydroxy-4',7'-dimethoxyflavone C17H14O7 JLFOFYBNCNKHOL-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1O)O)O InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)17-16(21)15(20)12-10(24-17)7-11(23-2)13(18)14(12)19/h3-7,18-19,21H,1-2H3 3,5,6-trihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 330.07 5322058 BXGC0049880 ALPHA-SELINENE C16H26 IGHNHLWYXDJPIB-UYSNPLJNSA-N CC(=C)C1CCC2([C@@](C1)(C)C(=CCC2)C)C InChI=1S/C16H26/c1-12(2)14-8-10-15(4)9-6-7-13(3)16(15,5)11-14/h7,14H,1,6,8-11H2,2-5H3/t14?,15?,16-/m1/s1 (8aS)-4a,8,8a-trimethyl-2-prop-1-en-2-yl-1,2,3,4,5,6-hexahydronaphthalene 218.2 5321227 BXGC0049881 Aloeemodin bianthrone C30H22O8 UKTUEGXCIOJVKY-ZEQRLZLVSA-N OCc1cc(O)c2c(c1)[C@@H]([C@H]1c3cccc(c3C(=O)c3c1cc(CO)cc3O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C30H22O8/c31-11-13-7-17-23(15-3-1-5-19(33)25(15)29(37)27(17)21(35)9-13)24-16-4-2-6-20(34)26(16)30(38)28-18(24)8-14(12-32)10-22(28)36/h1-10,23-24,31-36H,11-12H2/t23-,24-/m0/s1 (10S)-10-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-(hydroxymethyl)-10H-anthracen-9-one 510.13 11706168 BXGC0049882 6alpha,7beta-diacetoxyvouacapane C24H34O5 ZRIFHZYKUAYXCS-PPKADXTISA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@H]2C(C)(C)CCC[C@@]2([C@@H]2[C@@H]1[C@@H](C)c1ccoc1C2)C InChI=1S/C24H34O5/c1-13-16-8-11-27-18(16)12-17-19(13)20(28-14(2)25)21(29-15(3)26)22-23(4,5)9-7-10-24(17,22)6/h8,11,13,17,19-22H,7,9-10,12H2,1-6H3/t13-,17-,19-,20+,21-,22-,24+/m0/s1 [(4aS,5R,6R,6aS,7R,11aS,11bR)-5-acetyloxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate 402.24 24863610 CHEMBL514599 BXGC0049883 Isovalerylshikonin C21H24O6 UTOUNDHZJFIVPK-UHFFFAOYSA-N CC(CC(=O)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3 [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate 372.16 335426 BXGC0049884 n.a C22H30O6 RRXAEZZJPPNOCX-YWAGRQFYSA-N CC(=O)O[C@H]1/C(=C/CC[C@](C)(O)/C=C/C[C@]2([C@H](C[C@H]3[C@H]1OC(=O)C3=C)O2)C)/C InChI=1S/C22H30O6/c1-13-8-6-9-21(4,25)10-7-11-22(5)17(28-22)12-16-14(2)20(24)27-19(16)18(13)26-15(3)23/h7-8,10,16-19,25H,2,6,9,11-12H2,1,3-5H3/b10-7+,13-8+/t16-,17+,18+,19-,21+,22+/m1/s1 390.2 BXGC0049885 6''-O-D-Xylosylpuerarin C26H28O13 YCFQXQCEEPCZMO-FPXDEGAOSA-N O[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O)COC1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16-,19+,20-,21+,22-,23-,25+,26?/m1/s1 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]chromen-4-one 548.15 101776119 BXGC0049886 Eupaglehnin B C22H28O7 GAXRUMYQEOEBKW-UHIMBCETSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)\COC(=O)C InChI=1S/C22H28O7/c1-13-6-5-7-14(2)11-19(20-15(3)21(25)28-18(20)10-13)29-22(26)17(8-9-23)12-27-16(4)24/h7-8,10,18-20,23H,3,5-6,9,11-12H2,1-2,4H3/b13-10+,14-7+,17-8+/t18-,19-,20+/m1/s1 [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(acetyloxymethyl)-4-hydroxybut-2-enoate 404.18 10894738 BXGC0049887 digitoxin C41H64O13 WDJUZGPOPHTGOT-DOMBIWABSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)OC1C[C@@H](O)[C@@H]([C@H](O1)C)OC1C[C@H](O)[C@@H]([C@H](O1)C)O)O InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20- 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(4R,5S,6R)-5-[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocycl 764.43 45358123 BXGC0049888 n.a C29H50O KWSDAMSVPQVEBE-CICSFTAXSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1C/C=C/[C@H]2[C@H](CC[C@@H]1C)[C@@]1(C)CC[C@@H](CC1=CC2)O)C InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,15,20-24,26-28,30H,7,10-14,16-19H2,1-6H3/b9-8+/t21-,22+,23-,24-,26+,27-,28+,29+/m1/s1 414.39 BXGC0049889 4-[(2S)-2-(beta-D-Glucopyranosyloxy)-3alpha-vinyl-5alpha-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4alpha-yl]-3-butenoic acid 1-O-(2-methoxy-4-allylphenyl)-6-deoxy-beta-D-glucopyranose-6-yl ester C35H46O17 IHCBIPUOCBZYSU-DWKUXHCQSA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)C/C=C/[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H46O17/c1-5-8-17-11-12-21(22(13-17)45-3)49-34-30(42)29(41)27(39)24(51-34)16-47-25(37)10-7-9-19-18(6-2)33(48-15-20(19)32(44)46-4)52-35-31(43)28(40)26(38)23(14-36)50-35/h5-7,9,11-13,15,18-19,23-24,26-31,33-36,38-43H,1-2,8,10,14,16H2,3-4H3/b9-7+/ methyl (2S,3R,4S)-3-ethenyl-4-[(E)-4-oxo-4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]but-1-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 738.27 101792585 BXGC0049890 rutoside C27H30O16 IKGXIBQEEMLURG-JFNZIVIESA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 24832108 BXGC0049891 selaginellin C33H22O3 JOEMXJKVASNPSW-UHFFFAOYSA-N O=C1C=CC(=C(c2c(cccc2c2ccc(cc2)O)C#Cc2ccc(cc2)O)c2ccccc2)C=C1 InChI=1S/C33H22O3/c34-28-17-10-23(11-18-28)9-12-26-7-4-8-31(24-13-19-29(35)20-14-24)33(26)32(25-5-2-1-3-6-25)27-15-21-30(36)22-16-27/h1-8,10-11,13-22,34-35H 4-[[2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethynyl]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-one 466.16 46885722 50060918 CHEMBL1089785 BXGC0049892 n.a C47H78O18 DRKWAAMRSYYQHW-RVUORCEMSA-N OC[C@H]1O[C@@H](O[C@@H](C(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)C)CC[C@H]([C@H]2[C@@H](O)C[C@@]3([C@]2(C)CC[C@@]24[C@H]3CC(=O)[C@@H]3[C@]4(C2)CC[C@@H](C3(C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O18/c1-20(9-10-28(64-41-37(59)34(56)32(54)25(17-48)62-41)43(5,6)65-39-35(57)31(53)24(51)18-60-39)29-23(50)16-45(8)26-15-22(49)38-42(3,4)27(63-40-36(58)33(55)30(52)21(2)61-40)11-12-47(38)19-46(26,47)14-13-44(29,45)7/h20-21,23-41,48,50-59H,9- 930.52 BXGC0049893 n.a C28H32O18 SUKZKBNAVMLXAE-WJIKUVNGSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)O)OC)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C28H32O18/c1-41-24-11(33)5-12-15(18(24)36)19(37)26(23(42-12)8-2-3-9(31)10(32)4-8)46-28-22(40)25(17(35)14(7-30)44-28)45-27-21(39)20(38)16(34)13(6-29)43-27/h2-5,13-14,16-17,20-22,25,27-36,38-40H,6-7H2,1H3/t13-,14-,16-,17-,20+,21-,22-,25+,27+,28+/m0 656.16 BXGC0049894 Picroside I C24H28O11 XZGPUOQGERGURE-XAJLVDHKSA-N OC[C@]12O[C@H]2[C@H]([C@H]2[C@@H]1C(OC=C2)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22?,23+,24+/m1/s1 [(2R,3S,4S,5R,6S)-6-[[(1aR,1bS,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate 492.16 45358142 BXGC0049895 SCANDENIN A C27H28O6 FBYUSRDOVZUEHE-UHFFFAOYSA-N COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c2c1c(O)c(c1ccc(cc1)OC)c(=O)o2 InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)25-21(24(18)31-6)22(28)20(26(29)32-25)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3 4-hydroxy-5-methoxy-3-(4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one 448.19 76329518 CHEMBL2227761 BXGC0049896 Trichilin A C35H46O13 AYBKFVIPPCLFDH-KPZLONJUSA-N CC[C@H](C(=O)OC1OC[C@@]23[C@H]([C@]1(C)[C@H](OC(=O)C)[C@@H]([C@@H]2O)OC(=O)C)C[C@H]([C@@]1([C@@H]3C(=O)[C@@H](O)[C@@]2([C@]31O[C@@H]3C[C@H]2c1ccoc1)C)C)O)C InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15-,19+,20+,21-,22-,24 674.29 5462417 BXGC0049897 (6E)-3-chloro-6-octa-2,4,6-triynylidene-2,3-dihydropyran C13H9ClO KSDSGWWDSHLQBZ-MDWZMJQESA-N CC#CC#CC#C/C=C\1/OCC(C=C1)Cl InChI=1S/C13H9ClO/c1-2-3-4-5-6-7-8-13-10-9-12(14)11-15-13/h8-10,12H,11H2,1H3/b13-8+ (6E)-3-chloro-6-octa-2,4,6-triynylidene-2,3-dihydropyran 216.03 5315840 BXGC0049898 songorine C22H31NO3 CBOSLVQFGANWTL-BZWMWSCFSA-N CCN1C[C@]2(C)CC[C@@H](C34[C@@H]1[C@@H](CC23)[C@]12C4CC(=O)[C@@H](C1)C(=C)[C@H]2O)O InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15?,16?,17-,18-,19+,20-,21-,22?/m0/s1 357.23 20055028 BXGC0049899 Nardoguaianone H C15H22O3 FICSCDIFLNTWHA-RFAUZJTJSA-N C[C@@H]1CC(=O)C2=C1C=C(CC[C@@]2(C)O)C(O)(C)C InChI=1S/C15H22O3/c1-9-7-12(16)13-11(9)8-10(14(2,3)17)5-6-15(13,4)18/h8-9,17-18H,5-7H2,1-4H3/t9-,15-/m1/s1 (3R,8R)-8-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-2,3,6,7-tetrahydroazulen-1-one 250.16 15884948 BXGC0049900 Hyptatic acid A C30H48O5 RWNHLTKFBKYDOJ-WLVUEYHVSA-N OC[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27+,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 12305222 BXGC0049901 n.a C41H66O13 CGCPPCPITJLMAS-XFEBNJSQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(O)C[C@H](OC2=O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C41H66O13/c1-20(2)16-21-17-41(49,36(48)51-21)23-10-14-39(6)22(23)8-9-27-38(5)13-12-28(37(3,4)26(38)11-15-40(27,39)7)53-35-32(47)33(30(45)25(18-42)52-35)54-34-31(46)29(44)24(43)19-50-34/h16,21-35,42-47,49H,8-15,17-19H2,1-7H3/t21-,22-,23+,24-,25-,2 (3S,5S)-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3 766.45 60200863 CHEMBL2071431 BXGC0049902 Cimidahurinine C14H20O8 QOGCASCQGJEYDO-RKQHYHRCSA-N OCCc1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 316.12 5315870 BXGC0049903 10-Isopropenyl-3,7-cyclodecadien-1-one C13H18O VJWZVZISFZTZGU-KQQUZDAGSA-N CC(=C)C1C/C=C/CC/C=C/CC1=O InChI=1S/C13H18O/c1-11(2)12-9-7-5-3-4-6-8-10-13(12)14/h5-8,12H,1,3-4,9-10H2,2H3/b7-5+,8-6+ (3E,7E)-10-prop-1-en-2-ylcyclodeca-3,7-dien-1-one 190.14 5369944 BXGC0049904 n.a C20H32O5 SUTOKLTWMNXOJT-QFOKAEPBSA-N OC/C=C(\CC[C@H]([C@@]1(C)CCC=C(C(=O)O1)CC/C=C(\CO)/C)O)/C InChI=1S/C20H32O5/c1-15(11-13-21)9-10-18(23)20(3)12-5-8-17(19(24)25-20)7-4-6-16(2)14-22/h6,8,11,18,21-23H,4-5,7,9-10,12-14H2,1-3H3/b15-11-,16-6-/t18-,20-/m1/s1 352.22 BXGC0049905 carlinoside C26H28O15 XBGYTZHKGMCEGE-ICQLDYLPSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H](C2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13?,17-,18+,21-,22?,23?,25-,26-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 580.14 44257925 BXGC0049906 n.a C28H30O15 XOUMRQRJVFZBHB-BEAAOXLFSA-N CC(=O)OC[C@]1(O)CO[C@@H]([C@H]1O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(cc1)O InChI=1S/C28H30O15/c1-11-19(32)21(34)22(35)26(40-11)41-15-7-16(31)18-17(8-15)42-23(13-3-5-14(30)6-4-13)24(20(18)33)43-27-25(36)28(37,10-39-27)9-38-12(2)29/h3-8,11,19,21-22,25-27,30-32,34-37H,9-10H2,1-2H3/t11-,19-,21+,22+,25+,26-,27+,28-/m0/s1 [(3R,4S,5R)-3,4-dihydroxy-5-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxolan-3-yl]methyl acetate 606.16 25067894 50359309 CHEMBL1929025 BXGC0049907 Sylvopinol C8H10O3 OANKJSUXMPAWAT-UHFFFAOYSA-N OCc1cc(OC)cc(c1)O InChI=1S/C8H10O3/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4,9-10H,5H2,1H3 3-(hydroxymethyl)-5-methoxyphenol 154.06 592986 BXGC0049908 n.a C45H74O18 RMBBSCRRUXXNCM-MGXMEGSJSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H74O18/c1-19(17-57-40-37(54)36(53)34(51)29(16-46)60-40)9-12-45(56-6)20(2)31-28(63-45)15-26-24-8-7-22-13-23(47)14-30(44(22,5)25(24)10-11-43(26,31)4)61-42-39(33(50)27(48)18-58-42)62-41-38(55)35(52)32(49)21(3)59-41/h7,19-21,23-42,46-55H,8-18H2,1- 902.49 BXGC0049909 Neocembrene C20H34 OKMQTAYLLFRHKE-SBGUMHNNSA-N CC1=CC[C@@H](CC/C(=C/CC/C(=C/CC1)/C)/C)C(C)C InChI=1S/C20H34/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,20H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12?,19-11+/t20-/m0/s1 (1E,5E,12R)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene 274.27 45115200 BXGC0049910 Nuclear Localization Signals C57H103N19O15S FDLNDXHQLYMFJR-VDPSYGMHSA-N NCCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=N)O)CC(=O)O)O)CCC(=O)O)O)C(C)C)O)CCCCN)O)CCCNC(=N)N)O)N=C([C@@H](N=C([C@@H](N=C([C@@H]1CCCN1C(=O)[C@H](CS)N)O)CCCCN)O)CCCCN)O InChI=1S/C57H103N19O15S/c1-32(2)45(54(89)72-39(21-22-43(77)78)51(86)73-40(30-44(79)80)56(91)75-28-12-19-41(75)46(63)81)74-52(87)37(17-6-10-26-61)69-50(85)38(18-11-27-66-57(64)65)70-48(83)35(15-4-8-24-59)67-47(82)34(14-3-7-23-58)68-49(84)36(16-5-9-25-60)71 (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]h 1325.76 100941590 BXGC0049911 Andrographidine A C23H26O10 HTJQSWAVTHDBPX-PXXVGMQDSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2C(=O)CC(O3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H26O10/c1-29-15-9-14(32-23-20(28)19(27)18(26)16(10-24)33-23)17-12(25)8-13(11-6-4-3-5-7-11)31-22(17)21(15)30-2/h3-7,9,13,16,18-20,23-24,26-28H,8,10H2,1-2H3/t13?,16-,18-,19+,20-,23-/m1/s1 7,8-dimethoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 462.15 5318465 BXGC0049912 n.a C29H48O HCXVJBMSMIARIN-IOFXOSLMSA-N CC[C@@H](C(C)C)C=C[C@@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/t20-,21+,23-,24+,25-,26+,27+,28+,29+/m0/s1 412.37 BXGC0049913 beilschmin A C23H28O7 RKSBJQZDPAGEQW-BKOMJCAWSA-N COc1cc(cc(c1OC)OC)[C@H]1O[C@H]([C@H]([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20-,21+/m0/s1 6-[(2R,3S,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole 416.18 22297613 CHEMBL2204391 BXGC0049914 cis-Verbenyl acetate C12H18O2 OZBFUQLOVFXDNK-ILDUYXDCSA-N CC(=O)O[C@H]1C=C(C)C2CC1C2(C)C InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3/t9?,10?,11-/m0/s1 [(2S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate 194.13 12988039 BXGC0049915 2-Methylnonadecane C20H42 LEEDMQGKBNGPDN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(C)C InChI=1S/C20H42/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h20H,4-19H2,1-3H3 2-methylnonadecane 282.33 137081 BXGC0049916 yuanhuadine C32H42O10 NHELFTYSELEEFD-RNORTNGJSA-N CCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H](C1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+, 586.28 101425821 BXGC0049917 6,10-Nonacosanediol C29H60O2 CCWIJOSUZUGYSX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(CCCC(CCCCC)O)O InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29(31)27-23-26-28(30)24-21-6-4-2/h28-31H,3-27H2,1-2H3 nonacosane-6,10-diol 440.46 5320188 BXGC0049918 Glochiflavanoside B C24H30O12 CWNQCRVGOLTLSA-MTGIANMYSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H]([C@H](Cc3c(c2)OC)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O12/c1-31-14-6-11(34-24-22(30)21(29)20(28)18(9-25)36-24)7-15-12(14)8-13(26)23(35-15)10-4-16(32-2)19(27)17(5-10)33-3/h4-7,13,18,20-30H,8-9H2,1-3H3/t13-,18+,20+,21-,22+,23+,24+/m0/s1 (2S,3R,4S,5S,6R)-2-[[(2R,3S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 510.17 11103219 BXGC0049919 adhumulone C21H30O5 LDXMPKMQIKGJFN-UHFFFAOYSA-N CCC(C(=O)C1=C(O)C(=C(C(C1=O)(O)CC=C(C)C)O)CC=C(C)C)C InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3 3,5,6-trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one 362.21 193681 BXGC0049920 n.a C27H30O10 NGMYNFJANBHLKA-VOVROMDUSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m1/s1 514.18 124708149 BXGC0049921 DL-Alanine-15N C3H7NO2 QNAYBMKLOCPYGJ-AZXPZELESA-N CC(C(=O)O)[15NH2] InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i4+1 2-azanylpropanoic acid 89.05 51283 BXGC0049922 (+)-beta-Fenchene C10H16 NJZUUYADLXBQPA-BDAKNGLRSA-N C=C1C[C@H]2C[C@@H]1CC2(C)C InChI=1S/C10H16/c1-7-4-9-5-8(7)6-10(9,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1 (1R,4R)-2,2-dimethyl-5-methylidenebicyclo[2.2.1]heptane 136.13 12309841 BXGC0049923 n.a C51H84O22 OGDZMTXQECKLNF-VDMJVZBESA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@ InChI=1S/C51H84O22/c1-21(19-65-45-40(61)38(59)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-41(62)37(58)34(55)23(3)67-47)42(63)43(32(18-53)70-48)71-46-39(60)35(56)29(54)20-66-4 1048.55 BXGC0049924 Linaloolpyran Oxide C C10H18O2 BCTBAGTXFYWYMW-WPRPVWTQSA-N C=C[C@@]1(C)CC[C@@H](C(O1)(C)C)O InChI=1S/C10H18O2/c1-5-10(4)7-6-8(11)9(2,3)12-10/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m0/s1 (3S,6R)-6-ethenyl-2,2,6-trimethyloxan-3-ol 170.13 6428300 BXGC0049925 n.a C15H24 KVQOADNSNSUAJT-DNVSUFBTSA-N C[C@H]1CC[C@@]23[C@@H]1C[C@@H](C3(C)C)CC=C2C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3/t10-,12-,13+,15-/m0/s1 204.19 BXGC0049926 Conessine C24H40N2 GPLGAQQQNWMVMM-MYAJQUOBSA-N CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 356.32 441082 27193 CHEMBL191703 BXGC0049927 n.a C27H34O9 QZEZEIDFGQZYKE-KVYOHYQHSA-N COC(=O)C[C@@H]1OC([C@@H]2[C@@]1(C)[C@@H]1CC[C@@]3([C@@]4([C@@]1([C@H](C2=O)O)C)O[C@H]4C(=O)O[C@H]3c1cocc1)C)(C)C InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3/t14-,15-,18+,19-,20-,21-,24-,25-,26-,27-/m0/s1 502.22 BXGC0049928 3-Ethyl-2,3-dimethylpentane C9H20 MMASVVOQIKCFJZ-UHFFFAOYSA-N CCC(C(C)C)(CC)C InChI=1S/C9H20/c1-6-9(5,7-2)8(3)4/h8H,6-7H2,1-5H3 3-ethyl-2,3-dimethylpentane 128.16 28027 BXGC0049929 Isobavachalcone C20H20O4 DUWPGRAKHMEPCM-IZZDOVSWSA-N CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+ (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 324.14 5281255 50441633 CHEMBL253467 BXGC0049930 J3.514.939B C16H17NO3 VHUINYRVPRWTFR-UHFFFAOYSA-N COc1cc(C=NCCc2ccc(cc2)O)ccc1O InChI=1S/C16H17NO3/c1-20-16-10-13(4-7-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10-11,18-19H,8-9H2,1H3 271.12 137185677 BXGC0049931 Cedrene epoxide C15H24O HZRFVTRTTXBHSE-XINGSWNJSA-N C[C@@H]1CC[C@@H]2[C@]31CC1OC1([C@H](C3)C2(C)C)C InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-7-15(9,10)8-12-14(11,4)16-12/h9-12H,5-8H2,1-4H3/t9-,10+,11-,12?,14?,15+/m1/s1 220.18 11074926 BXGC0049932 (+)-8,9-Dihydrostepharine C18H21NO3 WQKRIBXUPQCEGV-ACJLOTCBSA-N COc1c(OC)cc2c3c1[C@@]1(CCC(=O)C=C1)C[C@H]3NCC2 InChI=1S/C18H21NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3,6,9,13,19H,4-5,7-8,10H2,1-2H3/t13-,18+/m1/s1 299.15 13819281 BXGC0049933 n.a C51H84O23 GMCGZPQYTRHQRU-FEAAGXMESA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@](O4)(O)CC[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)7 1064.54 BXGC0049934 (-)-O-Methylmahanine C24H27NO2 JYCMSEXIUYQQTJ-XMMPIXPASA-N COc1ccc2c(c1)[nH]c1c2cc(c2c1C=C[C@@](O2)(C)CCC=C(C)C)C InChI=1S/C24H27NO2/c1-15(2)7-6-11-24(4)12-10-19-22-20(13-16(3)23(19)27-24)18-9-8-17(26-5)14-21(18)25-22/h7-10,12-14,25H,6,11H2,1-5H3/t24-/m1/s1 (3R)-9-methoxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole 361.2 71716235 CHEMBL2323764 BXGC0049935 n.a C62H104O33 JQPXHZSJQFUIOM-YWOQIYOUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H] InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)44(76)50(35(19-67)90-56)91-59-53(52(41(73)34(18-66)89-59)93-55-45(77)37(69)29(68)21-84-55) 1376.65 BXGC0049936 Isopentyl octanoate C13H26O2 XKWSWANXMRXDES-UHFFFAOYSA-N CCCCCCCC(=O)OCCC(C)C InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3 3-methylbutyl octanoate 214.19 16255 BXGC0049937 9-Hydroxysenbusine A C23H37NO7 IBLZVTWOJQLRST-ALQGZAJVSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](O)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@]2([C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O)O InChI=1S/C23H37NO7/c1-4-24-9-20(10-30-2)6-5-14(25)22-13-7-11-12(31-3)8-21(28,23(13,29)19(11)27)15(18(22)24)16(26)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23+/m1/s1 439.26 101465271 BXGC0049938 Maritimein C21H20O11 SYRURBPRFQUYQS-RHEJLWEFSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1 448.1 6450184 CHEMBL2165570 BXGC0049939 Pentenal C5H8O DTCCTIQRPGSLPT-ONEGZZNKSA-N CC/C=C/C=O InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+ (E)-pent-2-enal 84.06 5364752 50203069 CHEMBL256368 BXGC0049940 Isogeijerin C15H16O4 SNMUKKBIVJARHV-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1CC(=O)C(C)C InChI=1S/C15H16O4/c1-9(2)12(16)7-11-6-10-4-5-15(17)19-14(10)8-13(11)18-3/h4-6,8-9H,7H2,1-3H3 7-methoxy-6-(3-methyl-2-oxobutyl)chromen-2-one 260.1 605135 BXGC0049941 n.a C54H82O19 VUVPXXMCGKWUBI-PUZACMTBSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C54H82O19/c1-27-45(58)37(63-8)24-43(65-27)71-47-29(3)67-42(23-36(47)57)73-48-30(4)68-44(25-38(48)64-9)72-46-28(2)66-41(22-35(46)56)69-34-16-17-50(6)33(21-34)15-18-53(61)39(50)26-40(70-49(59)32-13-11-10-12-14-32)51(7)52(60,31(5)55)19-20-54(51,53)6 1034.55 BXGC0049942 Epitorulosol C20H34O2 IERFAZQCIAZODG-CENDIDJXSA-N C=C[C@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CO)(O)C InChI=1S/C20H34O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,16-17,21-22H,1-2,7-14H2,3-5H3/t16-,17-,18+,19+,20+/m0/s1 (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol 306.26 12444402 BXGC0049943 3-methyl-heptadecan-2-one C18H36O KFXVYBZAINWPRZ-UHFFFAOYSA-N CCCCCCCCCCCCCCC(C(=O)C)C InChI=1S/C18H36O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(3)19/h17H,4-16H2,1-3H3 3-methylheptadecan-2-one 268.28 15376167 BXGC0049944 pelagiomicin B C20H21N3O5 PIEWZDRTLBDIHP-HNNXBMFYSA-N COc1ccc(c2c1nc1c(n2)cccc1C(=O)O)COC(=O)[C@H](C(C)C)N InChI=1S/C20H21N3O5/c1-10(2)15(21)20(26)28-9-11-7-8-14(27-3)18-16(11)22-13-6-4-5-12(19(24)25)17(13)23-18/h4-8,10,15H,9,21H2,1-3H3,(H,24,25)/t15-/m0/s1 6-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-9-methoxyphenazine-1-carboxylic acid 383.15 21773911 BXGC0049945 n.a C30H62 INYZHMFILKJYAJ-SSEXGKCCSA-N CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](CCC)C InChI=1S/C30H62/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(3)28-5-2/h30H,4-29H2,1-3H3/t30-/m1/s1 422.49 BXGC0049946 12-Hydroxychiloscyphone C15H22O2 NEUJHRQRRDXWQD-NJZAAPMLSA-N C[C@@]12[C@H](CCC2=CCC[C@@H]1C)C(=O)C(=C)CO InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3/t11-,13+,15+/m0/s1 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one 234.16 10243131 CHEMBL458849 BXGC0049947 (R)-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-butanedioic acid C13H12O8 PMKQSEYPLQIEAY-SNVBAGLBSA-N OC(=O)C[C@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/t10-/m1/s1 296.05 131848565 BXGC0049948 THALICARPINE C41H48N2O8 ZCTJIMXXSXQXRI-XZWHSSHBSA-N COc1cc2c(cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc3c1cc(OC)c(c3)OC)OC)C[C@@H]1c3c2c(OC)c(OC)cc3CCN1C InChI=1S/C41H48N2O8/c1-42-12-10-23-16-32(44-3)34(46-5)20-27(23)29(42)15-26-19-33(45-4)36(48-7)22-31(26)51-37-18-25-14-30-39-24(11-13-43(30)2)17-38(49-8)41(50-9)40(39)28(25)21-35(37)47-6/h16-22,29-30H,10-15H2,1-9H3/t29-,30+/m0/s1 (6aR)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 696.34 6713001 BXGC0049949 Malonylapiin C29H30O17 JNAHTYWPEQLJRT-CQRLEKJLSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)CC(=O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O InChI=1S/C29H30O17/c30-10-29(40)11-42-28(26(29)39)46-25-24(38)23(37)19(9-41-21(36)8-20(34)35)45-27(25)43-14-5-15(32)22-16(33)7-17(44-18(22)6-14)12-1-3-13(31)4-2-12/h1-7,19,23-28,30-32,37-40H,8-11H2,(H,34,35)/t19-,23-,24+,25-,26+,27-,28+,29-/m1/s1 3-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid 650.15 5280803 BXGC0049950 Cephalotaxine C18H19NO4 VMMVTEUUDORRJX-AEFFLSMTSA-N COC1=C[C@]23[C@@H](C1=O)c1cc4OCOc4cc1CCN3CCC2 InChI=1S/C18H19NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16H,2-6,10H2,1H3/t16-,18+/m1/s1 313.13 10892366 BXGC0049951 murramarin A C32H34O10 LFCPZZTYFCUDCA-FVLSOTBQSA-N COc1ccc2c(c1C(C(=O)C(C)C)OC(=O)C)O[C@]1(C=C2)O[C@H](C(O1)(C)C)Cc1c(OC)ccc2c1oc(=O)cc2 InChI=1S/C32H34O10/c1-17(2)27(35)30(38-18(3)33)26-23(37-7)12-9-20-14-15-32(41-29(20)26)40-24(31(4,5)42-32)16-21-22(36-6)11-8-19-10-13-25(34)39-28(19)21/h8-15,17,24,30H,16H2,1-7H3/t24-,30?,32-/m0/s1 [1-[(2S,5S)-7'-methoxy-5-[(7-methoxy-2-oxochromen-8-yl)methyl]-4,4-dimethylspiro[1,3-dioxolane-2,2'-chromene]-8'-yl]-3-methyl-2-oxobutyl] acetate 578.22 11613965 BXGC0049952 n.a C22H26O6 PKUUYHBOLBVMTE-ALLJEULLSA-N COc1cc(ccc1O)C[C@H]([C@@H]([C@H](c1ccc2c(c1)OCO2)OC(=O)C)C)C InChI=1S/C22H26O6/c1-13(9-16-5-7-18(24)20(10-16)25-4)14(2)22(28-15(3)23)17-6-8-19-21(11-17)27-12-26-19/h5-8,10-11,13-14,22,24H,9,12H2,1-4H3/t13-,14+,22-/m1/s1 386.17 BXGC0049953 n.a C8H9NO4 YFJFHPWXFUVRCD-YFKPBYRVSA-N C[C@@H](c1ccc(c(c1)N(=O)=O)O)O InChI=1S/C8H9NO4/c1-5(10)6-2-3-8(11)7(4-6)9(12)13/h2-5,10-11H,1H3/t5-/m0/s1 4-[(1S)-1-hydroxyethyl]-2-nitrophenol 183.05 92466487 BXGC0049954 8-prenyldaidzein C20H18O4 NQKCBBHHFITUFF-UHFFFAOYSA-N CC(=CCc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O)C InChI=1S/C20H18O4/c1-12(2)3-8-15-18(22)10-9-16-19(23)17(11-24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-11,21-22H,8H2,1-2H3 7-hydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 322.12 14841119 CHEMBL3120671 BXGC0049955 3'',4''-Di-O-p-coumaroylafzelin C39H32O14 RMHWAEFAOBGGBH-GLRBGJJXSA-N Oc1ccc(cc1)/C=C/C(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@H](C)O[C@H]([C@@H]1O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)34(48)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6+,17-7+/t20-,34+,35-,38-,39-/m0/s1 [(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 724.18 51136469 BXGC0049956 n.a C16H10N2O2 CRDNMYFJWFXOCH-BUHFOSPRSA-N O=C1/C(=C/2\C(=Nc3c2cccc3)O)/Nc2c1cccc2 InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+ (3E)-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one 262.07 DB12379 50349806 BXGC0049957 n.a C67H108O2 UROQCJUPVKWPCJ-XJPFUGIESA-N C/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COC(=O)C)/C)/C)/C)/C)/C)/C)/CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C InChI=1S/C67H108O2/c1-54(2)28-16-29-55(3)30-17-31-56(4)32-18-33-57(5)34-19-35-58(6)36-20-37-59(7)38-21-39-60(8)40-22-41-61(9)42-23-43-62(10)44-24-45-63(11)46-25-47-64(12)48-26-49-65(13)50-27-51-66(14)52-53-69-67(15)68/h28,30,32,34,36,38,40,42,44,46,48,50, 944.83 BXGC0049958 robustaflavone-4'-methyl ether C31H20O10 ZBOKFHZIWKIWRZ-UHFFFAOYSA-N COc1ccc(cc1c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C31H20O10/c1-39-23-7-4-15(25-11-21(36)29-19(34)9-17(33)10-26(29)41-25)8-18(23)28-20(35)13-27-30(31(28)38)22(37)12-24(40-27)14-2-5-16(32)6-3-14/h2-13,32-35,38H,1H3 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 552.11 11757331 CHEMBL451902 BXGC0049959 n.a C15H26O QDCXLQJUFNZYHG-OBORUHMCSA-N CC1(C)CCC[C@@]2([C@@H]3[C@H]1[C@H]2[C@@](CC3)(C)O)C InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-6-9-15(4,16)12(14)11(10)13/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15-/m0/s1 222.2 BXGC0049960 n.a C21H24O8 LTRBUBSPQISFFL-CQSZACIVSA-N COc1ccc(cc1OC)[C@H]1CC(=O)c2c(O1)c(OC)c(c(c2OC)OC)OC InChI=1S/C21H24O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-9,14H,10H2,1-6H3/t14-/m1/s1 404.15 BXGC0049961 psi-taraxasterol acetate C32H52O2 DYTVUYVLJDSMFA-ZHLOSDGBSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)C(=CC1)C)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h12,21,23-27H,10-11,13-19H2,1-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1 [(3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate 468.4 13970054 CHEMBL500389 BXGC0049962 4-Epipallensin C15H20O4 NGPDZEACIWDCKX-OUIVKLNBSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@H]2[C@@](C)(O)C=CC1=O)C InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12-,14-,15-/m0/s1 (3S,3aS,5aR,9S,9aR,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione 264.14 102484747 BXGC0049963 17,21-epoxyhopan-3-one C30H48O2 CMWZPPYBIGXKPR-LPSJIVJRSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]13[C@]2(C)CC[C@]3(O1)C(C)C)C)C InChI=1S/C30H48O2/c1-19(2)29-17-15-28(8)22-10-9-21-25(5)13-12-23(31)24(3,4)20(25)11-14-26(21,6)27(22,7)16-18-30(28,29)32-29/h19-22H,9-18H2,1-8H3/t20-,21+,22-,25-,26+,27+,28+,29-,30-/m0/s1 440.37 636694 CHEMBL1775017 BXGC0049964 n.a C30H50O2 PQVVXMPNABAITP-WRGWHWBHSA-N OC[C@@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)C InChI=1S/C30H50O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h19-23,25,31H,8-18H2,1-7H3/t19-,20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-[(2R)-1-hydroxypropan-2-yl]-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 442.38 101863234 BXGC0049965 n.a C30H52O2 HYPXUVMKBGUPSL-ABQZAVBTSA-N OC[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CC[C@H]([C@@H]3C)O)C)C)(C)C InChI=1S/C30H52O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20-24,31-32H,8-19H2,1-7H3/t20-,21+,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1 444.4 BXGC0049966 (R)-1,2,3,4-Tetrahydro-beta-carboline-1-carboxylic acid C12H12N2O2 XGCIVVYTCDKDLC-LLVKDONJSA-N OC(=O)[C@@H]1NCCc2c1[nH]c1c2cccc1 InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16)/t11-/m1/s1 (1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate 216.09 675537 BXGC0049967 Tetramethylkaempferol C19H18O6 YZWIIEJLESXODL-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1OC)OC InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)18-19(24-4)17(20)16-14(23-3)9-13(22-2)10-15(16)25-18/h5-10H,1-4H3 3,5,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one 342.11 631095 50049398 CHEMBL356036 BXGC0049968 n.a C34H26O22 IJXSJSCLEXAIAU-LXPSXXTQSA-N O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-16(39)3-9(4-17(28)40)31(49)56-34-27(47)29-24(44)18(53-34)7-52-32(50)10-5-14(37)22(42)25(45)19(10)20-11(33(51)55-29)6-15(38)23(43)26(20)46/h1-6,18,24,27,29,34-47H,7H2/t18-,24-,27-,29+,34+/m1/s1 786.09 BXGC0049969 Methylvilangin C36H54O8 DHSDUZQMIDNCKR-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C(=C(C1=O)O)C(C1=C(O)C(=O)C(=C(C1=O)O)CCCCCCCCCCC)C InChI=1S/C36H54O8/c1-4-6-8-10-12-14-16-18-20-22-25-29(37)33(41)27(34(42)30(25)38)24(3)28-35(43)31(39)26(32(40)36(28)44)23-21-19-17-15-13-11-9-7-5-2/h24,37,39,42,44H,4-23H2,1-3H3 2-[1-(2,5-dihydroxy-3,6-dioxo-4-undecylcyclohexa-1,4-dien-1-yl)ethyl]-3,6-dihydroxy-5-undecylcyclohexa-2,5-diene-1,4-dione 614.38 21576542 BXGC0049970 (?)-12-Hydroxycrychine C19H17NO5 ONEUXHSNVSOILA-AUUYWEPGSA-N CN1[C@@H]2Cc3c([C@]1(O)Cc1c2cc2OCOc2c1)cc1c(c3)OCO1 InChI=1S/C19H17NO5/c1-20-14-2-10-3-15-18(25-9-22-15)6-13(10)19(20,21)7-11-4-16-17(5-12(11)14)24-8-23-16/h3-6,14,21H,2,7-9H2,1H3/t14-,19-/m1/s1 339.11 101148425 BXGC0049971 n.a C31H52O2 QCXKATVJCKHQKG-MTDMQGMKSA-N CO[C@@H]1CC[C@@H]2[C@@](O1)(CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C(=C)C InChI=1S/C31H52O2/c1-21(2)31-13-12-22-28(6,23(31)10-11-25(32-9)33-31)17-19-30(8)24-20-26(3,4)14-15-27(24,5)16-18-29(22,30)7/h22-25H,1,10-20H2,2-9H3/t22-,23-,24+,25-,27+,28+,29+,30-,31+/m0/s1 456.4 BXGC0049972 (1S)-6,7,8-Trimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline C14H21NO3 SDLPOZWCCRGUOA-VIFPVBQESA-N COc1c(OC)c(OC)cc2c1[C@H](C)N(CC2)C InChI=1S/C14H21NO3/c1-9-12-10(6-7-15(9)2)8-11(16-3)13(17-4)14(12)18-5/h8-9H,6-7H2,1-5H3/t9-/m0/s1 (1S)-6,7,8-trimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline 251.15 44559396 BXGC0049973 neohesperidin C28H34O15 ARGKVCXINMKCAZ-NXNSLOOGSA-N OC[C@H]1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 610.19 17751030 BXGC0049974 n.a C16H24O5 SLKADURYZNKIRG-ZIAGYGMSSA-N C=CC(c1cc(O)c(cc1O)[C@H]([C@H](C(O)(C)C)O)O)(C)C InChI=1S/C16H24O5/c1-6-15(2,3)10-8-11(17)9(7-12(10)18)13(19)14(20)16(4,5)21/h6-8,13-14,17-21H,1H2,2-5H3/t13-,14-/m1/s1 296.16 BXGC0049975 Dehydrolindestrenolide C15H16O2 NRBVPMLNGGQOLX-WPZCJLIBSA-N C=C1CC=C[C@]2(C1CC1=C(C)C(=O)OC1=C2)C InChI=1S/C15H16O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4,6,8,12H,1,5,7H2,2-3H3/t12?,15-/m1/s1 (8aS)-3,8a-dimethyl-5-methylidene-4a,6-dihydro-4H-benzo[f][1]benzofuran-2-one 228.12 5316456 BXGC0049976 valeranone C15H26O HDVXJTYHXDVWQO-NWANDNLSSA-N CC([C@H]1CC[C@@]2([C@@](C1)(C)C(=O)CCC2)C)C InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1 (4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one 222.2 171455 BXGC0049977 karounidiol C30H48O2 UIXJVDGAGQPTFR-ZSBHZPGCSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3C(=CC[C@@H]4[C@]3(C)CC[C@H](C4(C)C)O)[C@]1(CC2)C)C InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24+,26+,27+,28+,29+,30-/m0/s1 (3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-ol 440.37 159490 CHEMBL1983444 BXGC0049978 Albibrissinoside A C29H38O17 LBCYGUJDJLOLKR-RRMXGVNISA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1cc(OC)c(c(c1)OC)O InChI=1S/C29H38O17/c1-37-15-6-13(7-16(38-2)20(15)31)26(35)42-11-29(36)12-43-28(25(29)34)46-24-22(33)21(32)19(10-30)45-27(24)44-14-8-17(39-3)23(41-5)18(9-14)40-4/h6-9,19,21-22,24-25,27-28,30-34,36H,10-12H2,1-5H3/t19-,21-,22+,24-,25+,27-,28+,29-/m1/s1 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trimethoxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 658.21 11479347 BXGC0049979 n.a C22H20O7 BSOQPQBWWASEBU-NFEOESJKSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OC/C=C(\C[C@@H]1C=C(C(=O)O1)C)/C InChI=1S/C22H20O7/c1-12(10-14-11-13(2)22(24)28-14)6-8-27-21-19-16(7-9-26-19)18(25-3)15-4-5-17(23)29-20(15)21/h4-7,9,11,14H,8,10H2,1-3H3/b12-6-/t14-/m1/s1 396.12 BXGC0049980 n.a C27H30O16 IKGXIBQEEMLURG-FOELNANISA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](CO[C@H]2O[C@H](C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20-,21-,22+,23+,26+,27+/m1/s1 610.15 BXGC0049981 isoamericanol A C18H18O6 PPZYUSOIUGJLFB-ZHEVZCJESA-N OC/C=C/c1ccc2c(c1)O[C@@H]([C@H](O2)CO)c1ccc(c(c1)O)O InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+/t17-,18-/m1/s1 4-[(2R,3R)-2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol 330.11 6444016 CHEMBL1082871 BXGC0049982 hiyodorilactone B C22H28O7 FOCCASNSHDSZLN-BYYRXAEQSA-N OC/C=C(\C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/C)/C InChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6+,13-8-,14-11-/t17-,18+,19+,20+/m0/s1 [(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-4-hydroxy-2-methylbut-2-enoate 404.18 101316962 BXGC0049983 Hiravanone C26H30O6 JBDKVARPSUMQCX-NRFANRHFSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(c(c2O)CC=C(C)C)O InChI=1S/C26H30O6/c1-14(2)6-9-17-24(29)18(10-7-15(3)4)26-23(25(17)30)20(28)13-21(32-26)16-8-11-19(27)22(12-16)31-5/h6-8,11-12,21,27,29-30H,9-10,13H2,1-5H3/t21-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 438.2 51535943 BXGC0049984 (3aR)-alpha-Methylene-3-oxo-3abeta,8alpha-dimethyl-6alpha-hydroxy-1,2,3,3a,4,5,6,7,8,8abeta-decahydroazulene-5alpha-acetic acid 5,6-lactone C15H20O3 DCKYPAZZUYXYTC-ZGWNKZGNSA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@@]1(C)C(=O)CC[C@H]1[C@H](C2)C InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15+/m0/s1 (3aR,5S,5aS,8aR,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione 248.14 24893981 BXGC0049985 Isochavibetol C10H12O2 LHJZSWVADJCBNI-ONEGZZNKSA-N C/C=C/c1ccc(c(c1)O)OC InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+ 2-methoxy-5-[(E)-prop-1-enyl]phenol 164.08 1781947 BXGC0049986 urolithin C C13H8O5 HHXMEXZVPJFAIJ-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2cc(O)c(c1)O InChI=1S/C13H8O5/c14-6-1-2-7-8-4-10(15)11(16)5-9(8)13(17)18-12(7)3-6/h1-5,14-16H 3,8,9-trihydroxybenzo[c]chromen-6-one 244.04 60198001 BXGC0049987 triptotriterpenic acid A C30H48O4 JTBGJQZJEYVBJZ-OSIPASOBSA-N O[C@@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)C(=O)O InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,23+,26-,27+,28-,29+,30+/m0/s1 (2S,4R,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 472.36 11784738 CHEMBL482586 BXGC0049988 plantagoside C21H22O12 SNFFBROYEDWRGB-NHXQFOETSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-4,12,15,18-24,26-30H,5-6H2/t12-,15+,18+,19-,20+,21+/m0/s1 (2S)-2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 466.11 174157 BXGC0049989 n.a C11H12N2O4 HLXNCVPODNZUQU-NSHDSACASA-N COc1cccc2c1[C@@](O)(CC(=N)O)C(=N2)O InChI=1S/C11H12N2O4/c1-17-7-4-2-3-6-9(7)11(16,5-8(12)14)10(15)13-6/h2-4,16H,5H2,1H3,(H2,12,14)(H,13,15)/t11-/m0/s1 2-[(3S)-3-hydroxy-4-methoxy-2-oxo-1H-indol-3-yl]acetamide 236.08 60156062 CHEMBL2063290 BXGC0049990 5-Oxolasiodiplodin C17H22O5 INSZIEBAMCBLFE-NSHDSACASA-N COc1cc(O)cc2c1C(=O)O[C@@H](C)CC(=O)CCCCC2 InChI=1S/C17H22O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,19H,3-8H2,1-2H3/t11-/m0/s1 (9S)-15-hydroxy-13-methoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-7,11-dione 306.15 398980 BXGC0049991 ginsenoside La C41H68O13 VOUCMBDNXOKLCQ-YATHHJDDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@H]2[C@@H]3C[C@H]3O[C@@H](C=C(C)C)C[C@]([C@@H]4C3[C@]2(C)CC4)(C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O13/c1-19(2)14-20-16-41(7,54-37-35(49)33(47)31(45)26(18-43)52-37)22-10-12-40(6)21-8-9-27-38(3,4)28(53-36-34(48)32(46)30(44)25(17-42)51-36)11-13-39(27,5)23(21)15-24(50-20)29(22)40/h14,20-37,42-49H,8-13,15-18H2,1-7H3/t20-,21+,22-,23-,24+,25+, 768.47 130009 BXGC0049992 n.a C12H20N2O7 MBHUNOHYVYVNIP-IYKVGLELSA-N OC[C@@H]([C@@H](Cc1cncc(n1)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-13-3-7(14-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10-,11-,12-/m1/s1 304.13 BXGC0049993 (2R)-Naringenin-5-O-Beta-D-Glucopyranoside C21H22O10 MFQIWHVVFBCURA-KYSZGLPYSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@@H](O3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2/t13-,16-,18-,19+,20-,21-/m1/s1 (2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 434.12 3083618 CHEMBL2152489 BXGC0049994 tomentosone B C41H52O9 BOQJRPMFGRXRRH-ZMSCDDQTSA-N CC(CC(=O)c1c(O)c2c(c3c1O[C@@]1([C@H]3C3=C(O1)C(C)(C)C(=O)C(C3=O)(C)C)C(C)C)OC1=C([C@@H]2CC(C)C)C(=O)C(C(=O)C1(C)C)(C)C)C InChI=1S/C41H52O9/c1-17(2)15-20-22-28(43)24(21(42)16-18(3)4)30-25(29(22)48-33-23(20)31(44)37(7,8)35(46)39(33,11)12)27-26-32(45)38(9,10)36(47)40(13,14)34(26)50-41(27,49-30)19(5)6/h17-20,27,43H,15-16H2,1-14H3/t20-,27-,41+/m1/s1 688.36 56929125 BXGC0049995 12alpha-Methoxyabieta-7,13-diene-18-oic acid C21H32O3 AOYBQYSCAFDMNF-FSAOVCISSA-N CO[C@H]1C[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C=C1C(C)C InChI=1S/C21H32O3/c1-13(2)15-11-14-7-8-18-20(3,16(14)12-17(15)24-5)9-6-10-21(18,4)19(22)23/h7,11,13,16-18H,6,8-10,12H2,1-5H3,(H,22,23)/t16-,17-,18+,20+,21+/m0/s1 (1R,4aR,4bR,6S,10aR)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 332.24 49871253 BXGC0049996 (+)-5-Dehydrosugiol C20H26O2 HUMGJQLBBAYPNM-HXUWFJFHSA-N O=C1C=C2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C InChI=1S/C20H26O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-12,21H,6-8H2,1-5H3/t20-/m1/s1 (4aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one 298.19 14827280 CHEMBL3093123 BXGC0049997 9,10-DIHYDROPHENANTHRENE C14H12 XXPBFNVKTVJZKF-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1CC2 InChI=1S/C14H12/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-8H,9-10H2 9,10-dihydrophenanthrene 180.09 13058 CHEMBL2407181 BXGC0049998 11alpha-Hydroxygorgosterol C30H50O2 GXYWNVINFDDRJI-JLZJSCCCSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)C[C@]2([C@H]3CC[C@@H]2[C@@H]([C@H]2C[C@]2(C)[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C30H50O2/c1-17(2)19(4)29(6)15-25(29)18(3)23-10-11-24-22-9-8-20-14-21(31)12-13-28(20,5)27(22)26(32)16-30(23,24)7/h8,17-19,21-27,31-32H,9-16H2,1-7H3/t18-,19+,21-,22-,23+,24-,25+,26+,27+,28-,29+,30+/m0/s1 (3S,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol 442.38 10599347 BXGC0049999 n.a C28H40N2O9 FKJLKGUXRIDXTL-UKHQZXFMSA-N CCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)[C@H](C(C)C)C)C)N=C(c1cccc(c1O)N=CO)O InChI=1S/C28H40N2O9/c1-7-8-9-11-20-24(39-26(34)16(4)15(2)3)18(6)38-28(36)22(17(5)37-27(20)35)30-25(33)19-12-10-13-21(23(19)32)29-14-31/h10,12-18,20,22,24,32H,7-9,11H2,1-6H3,(H,29,31)(H,30,33)/t16-,17+,18-,20+,22-,24-/m0/s1 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] (2S)-2,3-dimethylbutanoate 548.27 56600064 BXGC0050000 lithospermic acid C27H22O12 UJZQBMQZMKFSRV-UJVFRBSWSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23?,24?/m1/s1 4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 538.11 5281302 BXGC0050001 Oplopandiol C17H26O2 CGMZKZLQZWZKJO-RCQSYPNMSA-N CCCCCCC/C=C\[C@@H](C#CC#C[C@H](CC)O)O InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h10,14,16-19H,3-9H2,1-2H3/b14-10-/t16-,17-/m0/s1 (Z,3S,8S)-heptadec-9-en-4,6-diyne-3,8-diol 262.19 6474833 CHEMBL463219 BXGC0050002 2-Dodecyl-3-Methylbutanedioic Acid C17H32O4 CADNMISJDLVPCK-UHFFFAOYSA-N CCCCCCCCCCCCC(C(C(=O)O)C)C(=O)O InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21) 2-dodecyl-3-methylbutanedioic acid 300.23 99891 CHEMBL1417088 BXGC0050003 n.a C22H26N2O5 CRKDVBVOAIRDNW-WZUFQYTHSA-N COC(=O)C1C2CC3C45C1(CC(O4)N3C/C/2=C/C)c1cc(OC)c(cc1N5)OC InChI=1S/C22H26N2O5/c1-5-11-10-24-17-6-12(11)19(20(25)28-4)21-9-18(24)29-22(17,21)23-14-8-16(27-3)15(26-2)7-13(14)21/h5,7-8,12,17-19,23H,6,9-10H2,1-4H3/b11-5- 398.18 BXGC0050004 Limocitrin-beta-D-glucoside C23H24O13 XZGXHUKLGCOGII-PKNOTBOHSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3OC)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C23H24O13/c1-32-12-5-8(3-4-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3/t13-,15+,17+,18-,23+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 508.12 5492077 BXGC0050005 teuclatriol C15H28O3 CXQOZINRAFPQEX-QFEQQRJNSA-N CC([C@@H]1CC[C@@]([C@H]2[C@H]([C@@H]1O)[C@@](C)(O)CC2)(C)O)C InChI=1S/C15H28O3/c1-9(2)10-5-7-14(3,17)11-6-8-15(4,18)12(11)13(10)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11+,12+,13+,14+,15-/m0/s1 (1S,3aR,4R,7S,8R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol 256.2 91884970 BXGC0050006 Vagenine A C29H48N2O3 LQBHXRUVFBZZNM-AQEYLYCMSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@H]2OC(=O)C)N=C(C=C(C)C)O)C InChI=1S/C29H48N2O3/c1-17(2)16-26(33)31-25-13-15-29(6)23-12-14-28(5)21(18(3)30-7)10-11-22(28)20(23)8-9-24(29)27(25)34-19(4)32/h16,18,20-25,27,30H,8-15H2,1-7H3,(H,31,33)/t18-,20-,21+,22-,23-,24-,25-,27+,28+,29+/m0/s1 [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 472.37 44587282 CHEMBL504923 BXGC0050007 S-Ethyl o-isopropyl dithiocarbonate C6H12OS2 FZWPRGCPLDOYAA-UHFFFAOYSA-N CCSC(=S)OC(C)C InChI=1S/C6H12OS2/c1-4-9-6(8)7-5(2)3/h5H,4H2,1-3H3 O-propan-2-yl ethylsulfanylmethanethioate 164.03 539987 BXGC0050008 Strophanthidin C23H32O6 ODJLBQGVINUMMR-HZXDTFASSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 404.22 6185 CHEMBL111743 BXGC0050009 (+)-Piperenol B C21H20O7 PCFGXGDGOLIQTE-WIRSXHRWSA-N O=C(c1ccccc1)OC[C@@]1(O)C=C[C@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17-,18+,21+/m1/s1 [(1S,4R,5S,6S)-4-benzoyloxy-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate 384.12 14890284 BXGC0050010 isariin C30H53N5O7 QWBKHPNGPXORRV-SKZWQOKYSA-N CCCCCCC1CC(=NCC(=N[C@@H](C(C)C)C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)O1)C(C)C)O)C)O)CC(C)C)O)O)O InChI=1S/C30H53N5O7/c1-9-10-11-12-13-21-15-23(36)31-16-24(37)34-25(18(4)5)29(40)33-22(14-17(2)3)28(39)32-20(8)27(38)35-26(19(6)7)30(41)42-21/h17-22,25-26H,9-16H2,1-8H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t20-,21?,22-,25-,26-/m0/s1 (3S,6S,9S,12S)-19-hexyl-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone 595.39 102145514 BXGC0050011 n.a C29H36O5 IGNZARMTFKDIDD-QRVXFAGASA-N O=C(O[C@@H]1[C@H](O)[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C)C=Cc1ccccc1 InChI=1S/C29H36O5/c1-18-20-13-16-33-22(20)17-21-24(18)25(31)26(29(32)27(2,3)14-8-15-28(21,29)4)34-23(30)12-11-19-9-6-5-7-10-19/h5-7,9-13,16,18,21,24-26,31-32H,8,14-15,17H2,1-4H3/t18-,21-,24-,25+,26+,28+,29+/m0/s1 464.26 BXGC0050012 Isosilybin A C25H22O10 FDQAOULAVFHKBX-HKTJVKLFSA-N OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 11059920 CHEMBL592676 BXGC0050013 (6S)-6-[(5R)-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-6H-Furo[3,4-G][1,3]Benzodioxol-8-One C20H17NO6 IYGYMKDQCDOMRE-MSOLQXFVSA-N CN1CCc2c([C@@H]1[C@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m1/s1 (6S)-6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one 367.11 185838 CHEMBL1316579 BXGC0050014 (-)-Cubebininolide C24H30O8 VUNCHONBJWJYID-DLBZAZTESA-N COc1c(OC)cc(cc1OC)C[C@H]1C(=O)OC[C@@H]1Cc1cc(OC)c(c(c1)OC)OC InChI=1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3/t16-,17+/m0/s1 (3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 446.19 13916150 50259868 CHEMBL479314 BXGC0050015 Isoptelefolidine C17H19NO5 WSGNACAVADSXNC-UHFFFAOYSA-N COc1nc2c3OCOc3ccc2c(c1CC(C(=C)C)O)OC InChI=1S/C17H19NO5/c1-9(2)12(19)7-11-15(20-3)10-5-6-13-16(23-8-22-13)14(10)18-17(11)21-4/h5-6,12,19H,1,7-8H2,2-4H3 1-(6,8-dimethoxy-[1,3]dioxolo[4,5-h]quinolin-7-yl)-3-methylbut-3-en-2-ol 317.13 101663727 BXGC0050016 n.a C26H30O11 QWHFDPPDQCHUIL-KVEQSHHMSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2C1=CC(=O)O[C@@H]1O)C)C)O)(C)C InChI=1S/C26H30O11/c1-22(2)16-15(29)17(30)24(4)11(25(16)9-33-13(27)8-12(25)36-22)5-6-23(3)18(10-7-14(28)34-20(10)31)35-21(32)19-26(23,24)37-19/h7,11-12,16-20,30-31H,5-6,8-9H2,1-4H3/t11-,12-,16-,17-,18-,19+,20-,23-,24-,25-,26+/m0/s1 518.18 BXGC0050017 n.a C59H48ClN7O19 RXKCHPQFBWGDEU-UYRRIVOBSA-N COC(=O)[C@@H]1N=C(O)[C@H]2N=C(O)[C@@H](c3cc(c4c1cc(O)cc4O)c(O)cc3)N=C(O)[C@@H]1N=C(O)[C@@H]3N=C(O)[C@H](N=C(O)[C@H](N)c4cc(Oc5cc3c(Cl)c(c5)O)c(O)cc4)[C@H](O)c3ccc(Oc4cc1cc(Oc1ccc([C@@H]2O)cc1)c4O)cc3 InChI=1S/C59H48ClN7O19/c1-83-59(82)47-32-18-27(68)19-36(71)41(32)31-14-25(7-12-34(31)69)44-54(77)67-49(58(81)65-47)51(74)23-4-10-29(11-5-23)85-40-17-26-16-39(52(40)75)84-28-8-2-22(3-9-28)50(73)48-57(80)64-46(56(79)63-45(26)55(78)62-44)33-20-30(21-37(72)42 1193.27 BXGC0050018 1-Stearoyl-sn-glycerol C21H42O4 VBICKXHEKHSIBG-FQEVSTJZSA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m0/s1 [(2S)-2,3-dihydroxypropyl] octadecanoate 358.31 15560610 3XQ BXGC0050019 n.a C49H74O14 AFSHKCWTGFDXJR-NBHOAJIMSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@@]3(O)[C@@H](C=C([C@@H]4OC)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46, 886.51 BXGC0050020 n.a C27H30O9 KIOQRWNZGHZFHB-HVHGMPRJSA-N C/C=C(/C(=O)O[C@H]1c2cc3OCOc3c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)\C InChI=1S/C27H30O9/c1-7-13(2)26(28)36-25-16-10-18-22(35-12-33-18)24(31-6)20(16)19-15(8-14(3)27(25,4)29)9-17-21(23(19)30-5)34-11-32-17/h7,9-10,14,25,29H,8,11-12H2,1-6H3/b13-7+/t14-,25-,27-/m0/s1 498.19 51003488 BXGC0050021 Schisanhenol acetate C25H32O7 OVPHXTVCLYBRDV-UHFFFAOYSA-N COc1c(OC)cc2c(c1OC(=O)C)c1c(CC(C(C2)C)C)cc(c(c1OC)OC)OC InChI=1S/C25H32O7/c1-13-9-16-11-18(27-4)22(29-6)24(31-8)20(16)21-17(10-14(13)2)12-19(28-5)23(30-7)25(21)32-15(3)26/h11-14H,9-10H2,1-8H3 444.21 5321169 BXGC0050022 n.a C20H30O4 VFAUHRWHZPEKBY-IFBPREHGSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC(=C)[C@@H]2C/C=C/1\CCOC1=O)C InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,15-17,21-22H,1,4,6-12H2,2-3H3/b14-5+/t15-,16+,17-,19+,20-/m0/s1 (3E)-3-[2-[(1S,4aR,5R,6S,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one 334.21 71578897 CHEMBL2333386 BXGC0050023 n.a C19H23NO2 OYPYPPOBCGAQGB-UHFFFAOYSA-N CC(=CCn1c2OC(C)(C)CCc2c(=O)c2c1cccc2)C InChI=1S/C19H23NO2/c1-13(2)10-12-20-16-8-6-5-7-14(16)17(21)15-9-11-19(3,4)22-18(15)20/h5-8,10H,9,11-12H2,1-4H3 2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-b]quinolin-5-one 297.17 23263934 BXGC0050024 khusenic acid C15H22O2 IJGMVUXEZUEDJR-RTWAVKEYSA-N OC(=O)[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10-,11-,12-,15-/m1/s1 234.16 21764437 BXGC0050025 Kanzonol I C27H32O5 RVKDAOFCDAPVGX-KRWDZBQOSA-N COc1c2C[C@@H](COc2cc(c1CC=C(C)C)OC)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C27H32O5/c1-16(2)7-8-20-23(29-5)14-24-21(25(20)30-6)13-17(15-31-24)18-9-10-22(28)19-11-12-27(3,4)32-26(18)19/h7,9-12,14,17,28H,8,13,15H2,1-6H3/t17-/m0/s1 8-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol 436.22 101667240 BXGC0050026 Desacetyluvaricin C37H66O6 URLVCROWVOSNPT-XVDUUFTGSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35-,36-/m0/s1 (2S)-4-[(13R)-13-hydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 606.49 10348707 BXGC0050027 n.a C40H44O14 PHCXHKSHMYZRPK-CROFDJDHSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C=C(\C)/COC(=O)[C@H](CC(=O)OC1)O)[C@@H]1[C@H]2C1)C)/C InChI=1S/C40H44O14/c1-15-6-27(42)53-14-39(49)23-9-22(23)37(3)25(39)10-21-19(13-51-28(43)11-24(41)36(48)52-12-15)35(47)54-40(21)26(37)8-18-17-7-20(17)38(4)30(18)31(40)29(32(44)33(38)45)16(2)34(46)50-5/h6,17,20,22-26,31,33,41,45,49H,7-14H2,1-5H3/b15-6+,29-1 748.27 BXGC0050028 n.a C29H30O12 UKNADBIAOPDTMD-HESCHHOUSA-N COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H]([C@H]([C@H]([C@@H]2O)O)O)c2c(O)cc(c3c2oc(CC(=O)C)cc3=O)C)ccc1O InChI=1S/C29H30O12/c1-13-8-18(32)24(28-23(13)19(33)11-16(40-28)9-14(2)30)29-27(37)26(36)25(35)21(41-29)12-39-22(34)7-5-15-4-6-17(31)20(10-15)38-3/h4-8,10-11,21,25-27,29,31-32,35-37H,9,12H2,1-3H3/b7-5+/t21-,25+,26-,27-,29+/m0/s1 570.17 BXGC0050029 n.a C14H14S LABBLCKGUPHUSZ-OGXFWWQWSA-N C=C/C=C/C=C/C(=CC#CC#CC)SC InChI=1S/C14H14S/c1-4-6-8-10-12-14(15-3)13-11-9-7-5-2/h4,6,8,10,12-13H,1H2,2-3H3/b8-6+,12-10+,14-13? 214.08 BXGC0050030 Brevifolin C12H8O6 FXVRSKPFWVYCPN-UHFFFAOYSA-N O=C1CCc2c1oc(=O)c1c2c(O)c(c(c1)O)O InChI=1S/C12H8O6/c13-6-2-1-4-8-5(12(17)18-11(4)6)3-7(14)9(15)10(8)16/h3,14-16H,1-2H2 7,8,9-trihydroxy-1,2-dihydrocyclopenta[c]isochromene-3,5-dione 248.03 10131135 CHEMBL4127023 BXGC0050031 n.a C12H13NO3 NUFXPJOTSOMKFZ-WRWORJQWSA-N OC(=O)[C@@H]([C@H](c1c[nH]c2c1cccc2)C)O InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/t7-,11+/m0/s1 (2R,3S)-2-hydroxy-3-(1H-indol-3-yl)butanoic acid 219.09 12310810 BXGC0050032 Magireol A C30H53BrO6 KZSISDVLCPXFBE-KMJZPMASSA-N O[C@H]([C@@](CCC=C(C)C)(O)C)CC[C@@]([C@H]1CC[C@@H]2[C@](O1)(C)CC[C@@H](O2)[C@]1(C)CC[C@H](C(O1)(C)C)Br)(O)C InChI=1S/C30H53BrO6/c1-20(2)10-9-16-27(5,33)22(32)14-17-28(6,34)23-11-12-24-29(7,36-23)19-15-25(35-24)30(8)18-13-21(31)26(3,4)37-30/h10,21-25,32-34H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,27-,28+,29+,30+/m1/s1 (2S,5S,6R)-2-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-6,10-dimethylundec-9-ene-2,5,6-triol 588.3 23425822 BXGC0050033 n.a C27H44O2 KRAHTSBHXANSDF-KAWLEKKVSA-N C[C@@H]1CC[C@]2(OC1)O[C@@H]1[C@]([C@@H]2C)(C)[C@@H]2[C@H](C1)[C@H]1CC[C@@H]3[C@]([C@@H]1CC2)(C)CCCC3 InChI=1S/C27H44O2/c1-17-12-14-27(28-16-17)18(2)26(4)23-11-10-22-20(21(23)15-24(26)29-27)9-8-19-7-5-6-13-25(19,22)3/h17-24H,5-16H2,1-4H3/t17-,18+,19-,20-,21-,22-,23+,24+,25+,26+,27+/m1/s1 400.33 BXGC0050034 ERYCIBOSIDE G C23H34O14 QFPBXNVGSCGTKA-XRHVASMWSA-N COc1cc(cc(c1O)OC)C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H34O14/c1-10(2)36-21-18(27)17(26)16(25)14(37-21)7-33-22-19(28)23(30,9-35-22)8-34-20(29)11-5-12(31-3)15(24)13(6-11)32-4/h5-6,10,14,16-19,21-22,24-28,30H,7-9H2,1-4H3/t14-,16-,17+,18-,19+,21-,22-,23-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 534.19 46185078 CHEMBL1088453 BXGC0050035 2-Methylbutyl benzoate C12H16O2 PYZHESNNAPENLQ-UHFFFAOYSA-N CCC(COC(=O)c1ccccc1)C InChI=1S/C12H16O2/c1-3-10(2)9-14-12(13)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3 2-methylbutyl benzoate 192.12 103653 BXGC0050036 n.a C74H120O39 QNSISMOIISIICW-RGMKNMNMSA-N OC[C@@H]1O[C@H](OC(=O)[C@]23CCC(C[C@H]3C3=CC[C@@H]4[C@]([C@@]3(C[C@@H]2O)C)(C)CC[C@@H]2[C@@]4(C)CC[C@@H](C2(C)C)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H InChI=1S/C74H120O39/c1-26-55(108-62-54(96)56(32(80)24-100-62)109-60-49(91)40(82)29(77)21-98-60)53(95)59(111-64-52(94)46(88)43(85)33(19-75)104-64)66(103-26)112-58-48(90)44(86)34(20-76)105-67(58)113-68(97)74-16-15-69(2,3)17-28(74)27-9-10-37-71(6)13-12-39(70 1632.74 BXGC0050037 Octisalate C15H22O3 FMRHJJZUHUTGKE-UHFFFAOYSA-N CCCCC(COC(=O)c1ccccc1O)CC InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3 2-ethylhexyl 2-hydroxybenzoate 250.16 8364 CHEMBL1329203 BXGC0050038 Mioporosidegenin C12H22O5 AFKZZDROSIVIDQ-MUFLBICUSA-N COC1OC(OC)C2C(C1)[C@H](OC)C[C@]2(C)O InChI=1S/C12H22O5/c1-12(13)6-8(14-2)7-5-9(15-3)17-11(16-4)10(7)12/h7-11,13H,5-6H2,1-4H3/t7?,8-,9?,10?,11?,12+/m1/s1 (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol 246.15 5319847 BXGC0050039 n.a C42H62O16 LPLVUJXQOOQHMX-TZUAIGMRSA-N O[C@H]1[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@@]2([C@H](C1(C)C)CC[C@]1([C@H]2C(=O)C=C2[C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 822.4 BXGC0050040 dihydroactinidiolide C11H16O2 IMKHDCBNRDRUEB-NSHDSACASA-N O=C1C=C2[C@](O1)(C)CCCC2(C)C InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m0/s1 (7aS)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one 180.12 157995 CHEMBL2271638 BXGC0050041 n.a C22H26N2O6 SORSUPGCQWSYDP-OAQYLSRUSA-N OCCn1cc(c(=O)cc1[C@@H](c1ccccc1)OC(=O)C)C(=O)N=C(CC(C)C)O InChI=1S/C22H26N2O6/c1-14(2)11-20(28)23-22(29)17-13-24(9-10-25)18(12-19(17)27)21(30-15(3)26)16-7-5-4-6-8-16/h4-8,12-14,21,25H,9-11H2,1-3H3,(H,23,28,29)/t21-/m1/s1 414.18 BXGC0050042 (S)-trans-N-Methyltetrahydrocolumbamine C21H25NO4 SXSWKAREZLTMEN-HTAPYJJXSA-O COc1cc2CC[N@+]3([C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC)C InChI=1S/C21H25NO4/c1-22-8-7-14-10-20(25-3)18(23)11-15(14)17(22)9-13-5-6-19(24-2)21(26-4)16(13)12-22/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1/t17-,22+/m0/s1 (7R,13aS)-3,9,10-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2-ol 356.19 5319782 BXGC0050043 n.a C15H22O2 QATLFHOGPLMQHU-KCPJHIHWSA-N OC(=O)C1=CC[C@@]2([C@]3([C@@H]1C3)C(C)(C)CCC2)C InChI=1S/C15H22O2/c1-13(2)6-4-7-14(3)8-5-10(12(16)17)11-9-15(11,13)14/h5,11H,4,6-9H2,1-3H3,(H,16,17)/t11-,14-,15-/m1/s1 234.16 BXGC0050044 Hydrastine C21H21NO6 JZUTXVTYJDCMDU-MOPGFXCFSA-N COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one 383.14 197835 50027777 CHEMBL1256919 BXGC0050045 5-hydroxy-3-(4-hydroxylphenyl)pyrano[3,2-g]chromene-4(8h)-one C18H12O5 JUCHCNIIFQCDSR-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OCC=C1 InChI=1S/C18H12O5/c19-11-5-3-10(4-6-11)13-9-23-15-8-14-12(2-1-7-22-14)17(20)16(15)18(13)21/h1-6,8-9,19-20H,7H2 5-hydroxy-3-(4-hydroxyphenyl)-8H-pyrano[3,2-g]chromen-4-one 308.07 91356749 BXGC0050046 blumeatin C16H14O6 YEYLMQKEGSQNGZ-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)cc(c1)O InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 (2S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one 302.08 70696494 CHEMBL2037158 BXGC0050047 THALRUGOSAMININE C39H44N2O7 HKAAPKXOAPZXLY-KYJUHHDHSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)OC)C InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)19-24-10-13-31(42-3)33(20-24)47-26-11-8-23(9-12-26)18-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 652.31 5321919 BXGC0050048 19-oxobufalin C24H32O5 STSJQAAJJHGCMJ-KLAFWMLLSA-N O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)O InChI=1S/C24H32O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,13-14,16-20,26,28H,3-4,6-12H2,1H3/t16-,17+,18-,19+,20-,22-,23-,24+/m1/s1 (3S,5R,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 400.22 10883889 CHEMBL465906 BXGC0050049 Confertin C15H20O3 DCKYPAZZUYXYTC-HBKJAXODSA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@H](C2)C InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1 (3aR,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione 248.14 167852 CHEMBL1911140 BXGC0050050 1,3-Dihydroxy-2-Formylanthraquinone C15H8O5 NSGZEHPFOUCUHD-UHFFFAOYSA-N O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H8O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-6,17,20H 1,3-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde 268.04 160712 CHEMBL2297225 BXGC0050051 Fukanefuromarin C C24H28O5 NWTCYOAKBSTWBB-NWMOAKGTSA-N C/C(=C/C(=O)C=C(C)C)/CCC[C@@]1(C)Oc2c([C@@H]1C)c(=O)oc1c2ccc(c1)O InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24+/m0/s1 (2R,3S)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one 396.19 10250145 CHEMBL464738 BXGC0050052 n.a C45H72O17 YQEMAEKYNNOCBY-GKZMJDKDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1- 884.48 BXGC0050053 Coronopolin C15H20O4 GEUJJEYGSRWXPC-UHFFFAOYSA-N O=C1OC2C(C1=C)CCC(C1(C2(C)C(=O)CC1)O)C InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3 6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione 264.14 457959 BXGC0050054 Umbelliferone C9H6O3 ORHBXUUXSCNDEV-RALIUCGRSA-N c1([2H])c(O)c([2H])c2c(c1[2H])c([2H])c(c(=O)o2)[2H] InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H/i1D,2D,3D,4D,5D 3,4,5,6,8-pentadeuterio-7-hydroxychromen-2-one 162.03 45358955 BXGC0050055 gambogin C38H46O6 UVSUFYGCWITFIZ-HRSBLVQNSA-N CC(=CCc1c2O[C@](C)(CCC=C(C)C)C=Cc2c(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C38H46O6/c1-21(2)11-10-16-36(9)17-15-25-30(39)29-31(40)27-19-24-20-28-35(7,8)44-37(34(24)41,18-14-23(5)6)38(27,28)43-33(29)26(32(25)42-36)13-12-22(3)4/h11-12,14-15,17,19,24,28,39H,10,13,16,18,20H2,1-9H3/t24-,28+,36-,37+,38-/m1/s1 598.33 101690778 BXGC0050056 6-Methylalizarin C15H10O4 QBYMXIKOVUNSHE-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)O InChI=1S/C15H10O4/c1-7-2-3-8-10(6-7)13(17)9-4-5-11(16)15(19)12(9)14(8)18/h2-6,16,19H,1H3 1,2-dihydroxy-6-methylanthracene-9,10-dione 254.06 5319503 BXGC0050057 Anemarsaponin E C46H78O19 FDASUPFDHLZNSK-VNMRCLDUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3(C2CC2C3C(C)C(O2)(OC)CC[C@@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H 934.51 24893605 BXGC0050058 n.a C13H18O7 ULVZDMRVBDQEEM-TUFGJSMTSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](O)C[C@]2(C)OC(=O)C)O InChI=1S/C13H18O7/c1-6(14)20-13(2)4-8(15)9-7(11(16)18-3)5-19-12(17)10(9)13/h5,8-10,12,15,17H,4H2,1-3H3/t8-,9+,10-,12-,13+/m1/s1 286.11 BXGC0050059 Isolindleyin C23H26O11 KHUVRRVIZOSFTI-OXUVVOBNSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CCC(=O)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C23H26O11/c1-11(25)2-3-12-4-6-14(7-5-12)32-23-21(20(30)19(29)17(10-24)33-23)34-22(31)13-8-15(26)18(28)16(27)9-13/h4-9,17,19-21,23-24,26-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl] 3,4,5-trihydroxybenzoate 478.15 10390322 BXGC0050060 Citrusin B C27H36O13 XMGKCJUCYBLMBY-ONCYFVLKSA-N OC/C=C/c1cc(OC)c(c(c1)OC)OC(C(c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)CO InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20?,21-,22?,23-,24+,25-,27-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 568.22 11972318 BXGC0050061 1h-inden-1-one,6-(2-(acetyloxy)ethyl)-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-,trans-(+)- C16H20O4 KBPAOKSMUDDOIN-BONVTDFDSA-N CC(=O)OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O)C InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3/t10-,15-/m0/s1 2-[(1S,2S)-1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethyl acetate 276.14 21122778 BXGC0050062 Squamocin C37H66O7 DAEFUOXKPZLQMM-YHXYPNLASA-N CCCCCC[C@@H](CCC[C@@H](C1CC[C@@H](O1)[C@@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=CC(OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28?,30-,31+,32-,33+,34?,35-,36+/m0/s1 4-[(13R)-13-[(2R,5S)-5-[(2R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one 622.48 42607503 BXGC0050063 Delsemine B C37H53N3O10 ZWPGENPRTLGXDK-MROJAXEHSA-N COC1C2[C@]3(CCC(C42C([C@]1(O)[C@@]1(O)C[C@@H](C2CC4C1C2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N=C(CC(C(=N)O)C)O InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-26(41)14-19(2)31(38)42)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,42)(H,39,41 699.37 24893622 BXGC0050064 n.a C25H28O5 OGBMVWVBHWHRGD-HJPURHCSSA-N CC(=CC[C@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O)C InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23-/m0/s1 408.19 BXGC0050065 Myrtucommulone A C38H52O10 BIHONVMOJSPPFL-RTBURBONSA-N Oc1c(c(O)c(c(c1[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)C(=O)C(C)C)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3/t18-,19-/m1/s1 5-hydroxy-2,2,6,6-tetramethyl-4-[(1R)-2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione 668.36 44587062 50114423 CHEMBL508629 BXGC0050066 n.a C53H90O23 NZXNJMVGDPUWMR-XRCXIAAFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]( InChI=1S/C53H90O23/c1-22(2)10-9-14-52(7,76-47-42(68)38(64)36(62)29(73-47)21-70-45-40(66)33(59)26(57)20-69-45)31-13-15-51(6)23-11-12-30-49(3,4)44(25(56)17-50(30,5)24(23)16-32(58)53(31,51)8)75-48-43(39(65)35(61)28(19-55)72-48)74-46-41(67)37(63)34(60)27(18-5 1094.59 BXGC0050067 2,4-Dimethyl-2,4-pentanediol C7H16O2 DBTGFWMBFZBBEF-UHFFFAOYSA-N CC(CC(O)(C)C)(O)C InChI=1S/C7H16O2/c1-6(2,8)5-7(3,4)9/h8-9H,5H2,1-4H3 2,4-dimethylpentane-2,4-diol 132.12 141153 KP1 BXGC0050068 n.a C20H26O9 PKICXNXDFYYYGH-CHSFSYPCSA-N CC1=CC(=O)[C@@H]([C@@]2([C@@H]1C[C@@H]1OC(=O)[C@H]([C@@]3([C@@]41[C@H]2[C@](O)(OC4)[C@H]([C@H]3C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19+,20-/m1/s1 410.16 BXGC0050069 AKOS030213185 C29H37NO4 ILLALIWIXIHHKP-YKNYXAGUSA-N C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)C=C(C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1)C InChI=1S/C29H37NO4/c1-19-9-7-13-23-17-20(2)21(3)27-25(18-22-11-5-4-6-12-22)30-28(33)29(23,27)34-26(32)16-15-24(31)14-8-10-19/h4-7,11-13,15-17,19,21,23-25,27,31H,8-10,14,18H2,1-3H3,(H,30,33)/b13-7+,16-15+/t19-,21+,23-,24+,25-,27-,29+/m0/s1 463.27 51340743 BXGC0050070 N-Coumaroyl-3-hydroxytyrosine C18H17NO6 UUXSHXGLOWJTDV-PXYYCUNGSA-N OC(=N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8,10,14,20-22H,9H2,(H,19,23)(H,24,25)/b8-4+/t14-/m0/s1 (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid 343.11 68540305 CHEMBL4127947 BXGC0050071 (S)-nantenine C22H21NO4 QBCMSGDOKGQABG-KRWDZBQOSA-N CN1CCc2c3[C@@H]1Cc1cc4OCOc4cc1c3c(c(c2)C(=O)C)C(=O)C InChI=1S/C22H21NO4/c1-11(24)15-6-13-4-5-23(3)17-7-14-8-18-19(27-10-26-18)9-16(14)22(21(13)17)20(15)12(2)25/h6,8-9,17H,4-5,7,10H2,1-3H3/t17-/m0/s1 363.15 46225254 CHEMBL603650 BXGC0050072 n.a C72H112ClN13O24 APTOZTHRCLKEEQ-KBQFWMGDSA-N COC[C@H]1N=C(O)[C@H](N=C([C@H]([C@H]([C@H](C(=N)O)C)C)N=C([C@H]([C@@H](N)C)N=C(/C(=C/C)/N=C(CN=C([C@]([C@H](/C=C\C(=C\[C@@H](CC)C)\C)O)(O)C)O)O)O)O)O)[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](N=C([C@@H](N(C(=O)[C@@H](N=C(CN=C1O)O)C)C)[C@H](O)C)O)[C@@H] InChI=1S/C72H112ClN13O24/c1-17-33(5)27-34(6)19-24-47(88)72(13,105)71(104)77-30-49(90)79-44(18-2)62(96)82-51(37(9)74)64(98)81-50(35(7)36(8)60(75)94)63(97)83-52-58(32(3)4)110-69(103)46-28-42(73)25-26-86(46)68(102)53(59(107-16)41-20-22-43(23-21-41)109-70-57( 1577.76 BXGC0050073 n.a C22H26O7 AKICIBIGIPCIKV-SFECMWDFSA-N OC/C=C\c1cc(OC)c(c(c1C/C=C\c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C22H26O7/c1-26-17-11-14(12-18(27-2)20(17)24)7-5-9-16-15(8-6-10-23)13-19(28-3)21(25)22(16)29-4/h5-8,11-13,23-25H,9-10H2,1-4H3/b7-5-,8-6- 402.17 BXGC0050074 n.a C42H62N10O9 BSKBLBJGHGFEGG-NWCJHBDQSA-N OC(=N[C@@H]1CCCCN=C(O)[C@H](Cc2ccccc2)N=C([C@@H](N(C(=O)[C@H](N=C([C@@H](N=C1O)C(C)C)O)CCc1ccc(c(c1)C)O)C)C)O)N[C@H](C(=O)O)CCCNC(=N)N InChI=1S/C42H62N10O9/c1-24(2)34-38(57)47-30(18-16-28-17-19-33(53)25(3)22-28)39(58)52(5)26(4)35(54)48-32(23-27-12-7-6-8-13-27)36(55)45-20-10-9-14-29(37(56)51-34)49-42(61)50-31(40(59)60)15-11-21-46-41(43)44/h6-8,12-13,17,19,22,24,26,29-32,34,53H,9-11,14-16, 850.47 BXGC0050075 hypaconitine C33H45NO10 FIDOCHXHMJHKRW-FBYRGYIKSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/ 615.3 91973803 BXGC0050076 Uvarigrandin A C37H66O7 SXPGOPRMCQROGB-UOCXRWNNSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCC[C@H](CCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-10-13-16-19-31(39)33-23-25-35(43-33)36-26-24-34(44-36)32(40)20-17-14-11-8-9-12-15-18-30(38)22-21-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(3R,13R)-3,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 11734818 BXGC0050077 n.a C15H20O5 NKRWXGPLRNMXKX-ACJGVZEHSA-N O[C@@H]1[C@@H]2[C@@H](CC1(C)C)[C@H](O)[C@]1([C@@]34[C@@]2(C)C(=O)[C@@H]3O4)CO1 InChI=1S/C15H20O5/c1-12(2)4-6-7(9(12)17)13(3)10(18)11-15(13,20-11)14(5-19-14)8(6)16/h6-9,11,16-17H,4-5H2,1-3H3/t6-,7+,8+,9-,11+,13-,14+,15+/m1/s1 280.13 BXGC0050078 7-O-methylisolupalbigenin C26H28O5 XOEJOZMFBLQRCB-UHFFFAOYSA-N COc1cc(O)c2c(c1CC=C(C)C)occ(c2=O)c1ccc(c(c1)CC=C(C)C)O InChI=1S/C26H28O5/c1-15(2)6-8-18-12-17(9-11-21(18)27)20-14-31-26-19(10-7-16(3)4)23(30-5)13-22(28)24(26)25(20)29/h6-7,9,11-14,27-28H,8,10H2,1-5H3 5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one 420.19 10960780 CHEMBL463146 BXGC0050079 Gummiferin C31H46O18S2.2K FPJGZZYAZUKPAD-UHFFFAOYSA-L OCC1OC(OC2CC(C(=O)[O-])(C(=O)[O-])C3C(C2)(C)C2CCC4CC2(CC3)C(O)C4=C)C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C.[K+].[K+] InChI=1S/C31H46O18S2.2K/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38;;/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41 768.2 75069414 BXGC0050080 2-[4-(beta-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6-[6-O-[2-O-(3,5-dimethoxy-4-hydroxycinnamoyl)-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]-7-(3,5-dimethoxy-4-hydroxycinnamoyloxy)-4H-1-benzopyran-4-one C55H60O28 JQQUFQDXUKPOLZ-ABQZIVPASA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]([C@@H]2O)O)O)c2c(OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C55H60O28/c1-72-30-13-22(14-31(73-2)41(30)61)5-11-37(59)79-29-18-28-39(26(58)17-27(78-28)24-7-9-25(10-8-24)77-54-51(71)48(68)43(63)34(19-56)81-54)46(66)40(29)52-50(70)47(67)45(65)36(80-52)21-76-55-53(49(69)44(64)35(20-57)82-55)83-38(60)12-6-23-15 [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]o 1168.33 11228635 BXGC0050081 Boschniakine C10H11NO OPRAONAUWNNOOV-SSDOTTSWSA-N O=Cc1cncc2c1CC[C@H]2C InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1 (7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbaldehyde 161.08 442507 BXGC0050082 cissaglaberrimine C17H15NO3 CBHABFQDMCRWKQ-UHFFFAOYSA-N Oc1c2OCOc2c2c3c1CCNC3Cc1c2cccc1 InChI=1S/C17H15NO3/c19-15-11-5-6-18-12-7-9-3-1-2-4-10(9)14(13(11)12)16-17(15)21-8-20-16/h1-4,12,18-19H,5-8H2 281.11 10016564 BXGC0050083 Polypodine b C27H44O8 GMFLGNRCCFYOKL-RWGAYUDGSA-N O[C@H]1C[C@]2(C)[C@H]3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@H]1O)O)(O)CC[C@@H]4[C@@]([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25-,26+,27+/m0/s1 (2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one 496.3 12314441 CHEMBL522181 BXGC0050084 Perlolyrine C16H12N2O2 KFUCYPGCMLPUMT-CAAGJAQSSA-N OCc1ccc(o1)c1[15n]ccc2c1[nH]c1c2cccc1 InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2/i17+1 [5-(9H-pyrido[3,4-b]indol-1-yl)furan-2-yl]methanol 264.09 10706796 BXGC0050085 Squafosacin F C35H64O5 RBSBTRALZZSVBA-OBLXJGCDSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32-,33+,34-/m0/s1 (2S)-4-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 564.48 44577072 CHEMBL452922 BXGC0050086 Citrusin C28H34O11 ZYTRZCSXUOZYBK-OSQFVGJVSA-N CC(=O)OC1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3C1=C[C@H](OC1=O)O)C)(C)C InChI=1S/C28H34O11/c1-12(29)35-17-11-19(32)38-24(2,3)15-10-16(30)27(6)14(26(15,17)5)7-8-25(4)20(13-9-18(31)36-22(13)33)37-23(34)21-28(25,27)39-21/h9,14-15,17-18,20-21,31H,7-8,10-11H2,1-6H3/t14-,15+,17?,18+,20+,21-,25+,26-,27+,28-/m1/s1 546.21 101127372 BXGC0050087 Asiaticoside G C48H78O20 QPPUJKJQHUOTFU-FERJIXHESA-N OC[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H]([C@@]1(C)CO)O)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H78O20/c1-20-22(16-49)9-12-48(14-13-46(5)23(29(20)48)7-8-28-44(3)15-24(52)39(61)45(4,19-51)27(44)10-11-47(28,46)6)43(62)68-42-36(59)33(56)31(54)26(66-42)18-63-40-37(60)34(57)38(25(17-50)65-40)67-41-35(58)32(55)30(53)21(2)64-41/h7,20-22,24-42,4 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-2,9-bis(hydro 974.51 53320941 CHEMBL1684589 BXGC0050088 Erythribyssin B C16H12O5 FJZRCLCBDONNNU-LRDDRELGSA-N O=Cc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O InChI=1S/C16H12O5/c17-6-11-13(19)4-3-9-12-7-20-14-5-8(18)1-2-10(14)16(12)21-15(9)11/h1-6,12,16,18-19H,7H2/t12-,16-/m0/s1 (6aR,11aR)-3,9-dihydroxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-10-carbaldehyde 284.07 46879997 50311573 CHEMBL1079406 BXGC0050089 Trojanoside K C47H78O19 QTEHQCHWMXVZLP-CKJVKWNBSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O19/c1-41(2)26(65-38-33(56)28(51)20(50)18-60-38)9-11-47-19-46(47)13-12-43(5)37(45(7)10-8-27(66-45)42(3,4)59)22(62-40-35(58)32(55)30(53)24(17-49)64-40)15-44(43,6)25(46)14-21(36(41)47)61-39-34(57)31(54)29(52)23(16-48)63-39/h20-40,48-59H,8-19H 946.51 101129086 BXGC0050090 linderane C15H16O4 KBMSVODXFLAQNJ-IUKAEILTSA-N C/C/1=C\CCC23O[C@H]3[C@H](c3c(C1)occ3C)OC2=O InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15?/m0/s1 260.1 6450227 BXGC0050091 Sanggenol B C30H34O6 LAJFCURKIQZXBJ-VXLYETTFSA-N C/C(=C\Cc1cc(ccc1O)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O)/CCC=C(C)C InChI=1S/C30H34O6/c1-17(2)7-6-8-19(5)10-11-20-15-21(12-14-23(20)31)29-28(35)27(34)26-25(33)16-24(32)22(30(26)36-29)13-9-18(3)4/h7,9-10,12,14-16,31-33,35H,6,8,11,13H2,1-5H3/b19-10+ 2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)chromen-4-one 490.24 15233694 BXGC0050092 7-Methoxyflindersine C15H15NO3 MSNTXSKOUDIFMS-UHFFFAOYSA-N COc1ccc2c(c1)nc(c1c2OC(C)(C)C=C1)O InChI=1S/C15H15NO3/c1-15(2)7-6-11-13(19-15)10-5-4-9(18-3)8-12(10)16-14(11)17/h4-8H,1-3H3,(H,16,17) 8-methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one 257.11 101995295 BXGC0050093 Acerinol C30H46O5 QSMBCFYTBUXTGE-OZOOACSHSA-N C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CCC4=C([C@@]1([C@H]3O)C)CC[C@@H]1[C@@]3(C4)CC[C@H](O3)C1(C)C)O[C@@H]2C(O)(C)C InChI=1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19-,20+,21+,22-,23+,24-,27-,28-,29+,30+/m1/s1 486.33 73347277 CHEMBL2375502 BXGC0050094 2-Deacetyltaxine A C33H45NO9 ONNIMFBTDSHYJD-VXYCCGDRSA-N CC(=O)O[C@@H]1C[C@@H]2C(O)/C=C\3/CC(C(=O)[C@H](C(=C1C)C2(C)C)O)(C)[C@H](C[C@@H]3OC(=O)[C@H]([C@@H](c1ccccc1)N(C)C)O)O InChI=1S/C33H45NO9/c1-17-23(42-18(2)35)14-21-22(36)13-20-16-33(5,30(40)28(38)26(17)32(21,3)4)25(37)15-24(20)43-31(41)29(39)27(34(6)7)19-11-9-8-10-12-19/h8-13,21-25,27-29,36-39H,14-16H2,1-7H3/b20-13-/t21-,22?,23-,24+,25+,27-,28+,29+,33?/m1/s1 599.31 101676778 BXGC0050095 (Z)-3-octen-2-one C8H14O ZCFOBLITZWHNNC-SREVYHEPSA-N CCCC/C=C\C(=O)C InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6- (Z)-oct-3-en-2-one 126.1 6429262 BXGC0050096 n.a C32H49NO5 XNVLKYSOYUWFPV-NIIRRSQRSA-N CCCCCC/C=C\CCCCCCCCCC(=C1C(=O)CC[C@@H](C1=O)O)NCCc1ccc(c(c1)O)O InChI=1S/C32H49NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(31-28(35)20-21-29(36)32(31)38)33-23-22-25-18-19-27(34)30(37)24-25/h7-8,18-19,24,29,33-34,36-37H,2-6,9-17,20-23H2,1H3/b8-7-,31-26?/t29-/m0/s1 527.36 BXGC0050097 n.a C29H52O LGJMUZUPVCAVPU-BDICFNGDSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26-,27+,28+,29-/m1/s1 416.4 BXGC0050098 ginsenoside Rh4 C36H60O8 OZTXYFOXQFKYRP-TXRYYSRHSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C/CC=C(C)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11+/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,3 (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 620.43 21599928 CHEMBL504029 BXGC0050099 (2E,5S,6S,8Z,11S)-5,6,15-Trihydroxy-17-Methoxy-11-Methyl-12-Oxabicyclo[12.4.0]Octadeca-1(14),2,8,15,17-Pentaene-7,13-Dione C19H22O7 NEQZWEXWOFPKOT-BYRRXHGESA-N COc1cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@@H](OC(=O)c2c(c1)O)C InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1 (2E,5S,6S,8Z,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione 362.14 9863776 1FM 50042034 CHEMBL1077979 BXGC0050100 Coumurrayin C16H18O4 CPXPWRXPEOMRNV-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC=C(C)C)oc(=O)cc2 InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5,7-9H,6H2,1-4H3 5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one 274.12 176911 50008742 CHEMBL3235998 BXGC0050101 Maaliol C15H26O CJRKEDMYNFITCQ-UHFFFAOYSA-N CC1(O)CCCC2(C1C1C(C1(C)C)CC2)C InChI=1S/C15H26O/c1-13(2)10-6-9-14(3)7-5-8-15(4,16)12(14)11(10)13/h10-12,16H,5-9H2,1-4H3 1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-7-ol 222.2 12309603 BXGC0050102 1-Hydroxy-2-Methoxyanthracene-9,10-Dione C15H10O4 BYQWRZGQEZAOPQ-UHFFFAOYSA-N COc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3 1-hydroxy-2-methoxyanthracene-9,10-dione 254.06 80103 CHEMBL451977 BXGC0050103 senkirkine C19H27NO6 HPDHKHMHQGCNPE-AVAFHTDCSA-N C/C=C\1/C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6-/t12-,15+,19+/m0/s1 (1R,4Z,6S,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione 365.18 102004936 BXGC0050104 Aglafolin C28H28O8 VFTGDXPPYSWBSO-GWNOIRNCSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC)O)c(OC)cc(c3)OC InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1 methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 492.18 393601 50397434 CHEMBL394528 BXGC0050105 n.a C28H44O ZEPNVCGPJXYABB-DBGTYHINSA-N O[C@H]1CC[C@]2(C(=CC=C3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25-,26-,27+,28-/m1/s1 396.34 BXGC0050106 Rhmannioside D C27H42O20 JQEFRKPLHFKTFL-UHFFFAOYSA-N OCC1OC(OC23C=COC(C3C(=CC2O)CO)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2 2-[4,5-dihydroxy-2-[[5-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 686.23 14355404 BXGC0050107 29-norlanosterol C29H48O KLZWTHGLLDRKHD-PMIIOQGLSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 (3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 412.37 15101557 BXGC0050108 cuspidoside C29H44O10 WRORFDCUNLGVJF-KYPKZMEESA-N O=C1OCC(=C1)[C@H]1CCC2([C@]1(C)C[C@@H](O)[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22-,23+,24+,25-,26+,27+,28-,29?/m0/s1 3-[(3S,5S,8R,9S,10R,11R,13R,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 552.29 3032517 BXGC0050109 (2R)-flavanone C15H12O2 ZONYXWQDUYMKFB-OAHLLOKOSA-N O=C1C[C@@H](Oc2c1cccc2)c1ccccc1 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1 (2R)-2-phenyl-2,3-dihydrochromen-4-one 224.08 689010 BXGC0050110 NFX-2 C11H20O3 WJMRPSHNKKDPJZ-AEJSXWLSSA-N CCCCCC[C@H]1C(=O)O[C@H]([C@@H]1O)C InChI=1S/C11H20O3/c1-3-4-5-6-7-9-10(12)8(2)14-11(9)13/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m0/s1 (3R,4R,5S)-3-hexyl-4-hydroxy-5-methyloxolan-2-one 200.14 11030843 BXGC0050111 n.a C36H42O20 XVTBNAWRRTWUHP-IJPGIQAPSA-N COc1ccc(cc1O)/C=C/C(=O)c1ccc(c(c1O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C InChI=1S/C36H42O20/c1-15(37)49-13-25-33(51-17(3)39)28(44)30(46)35(54-25)53-24-11-8-20(21(41)9-6-19-7-10-23(48-5)22(42)12-19)27(43)32(24)56-36-31(47)29(45)34(52-18(4)40)26(55-36)14-50-16(2)38/h6-12,25-26,28-31,33-36,42-47H,13-14H2,1-5H3/b9-6+/t25-,26-,28-, 794.23 BXGC0050112 sericoside C36H58O11 CMZFNIMQBCBHEX-KBSLUWATSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)CO)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28?,29+,32+,33-,34- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 49768308 BXGC0050113 3-[(Z)-4-Hydroxybenzylidene]-3,4-dihydrocyclopenta[b]indole-1,2-dione C18H11NO3 FOJRFMGTQBVGNJ-LCYFTJDESA-N Oc1ccc(cc1)/C=c/1\c(=O)c(=O)c2c1[nH]c1c2cccc1 InChI=1S/C18H11NO3/c20-11-7-5-10(6-8-11)9-13-16-15(18(22)17(13)21)12-3-1-2-4-14(12)19-16/h1-9,19-20H/b13-9- (3Z)-3-[(4-hydroxyphenyl)methylidene]-4H-cyclopenta[b]indole-1,2-dione 289.07 21592416 BXGC0050114 1,3-dihydroxy-5-methoxy-9H-xanthen-9-one C14H10O5 CCLPDGXDCPXOCN-UHFFFAOYSA-N COc1cccc2c1oc1cc(O)cc(c1c2=O)O InChI=1S/C14H10O5/c1-18-10-4-2-3-8-13(17)12-9(16)5-7(15)6-11(12)19-14(8)10/h2-6,15-16H,1H3 1,3-dihydroxy-5-methoxyxanthen-9-one 258.05 12026489 BXGC0050115 Taxine B C33H45NO8 XMZFIBDTPOUHMW-IMJFYWAGSA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](O)[C@]1(O)CC(=O)C(=C([C@H]([C@@H]2O)OC(=O)C)C1(C)C)C)C InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/t22-,24+,27+,28-,29+,30+,32-,33-/m1/s1 583.31 9938266 BXGC0050116 n.a C31H41ClO11 TUUVBJSOQMAIBP-TWEGWBIASA-N ClC[C@@]1(O)[C@@H](O)C[C@@H]([C@@]2([C@@H]1[C@H](OC(=O)C)[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)c1ccccc1)O)C)O)C(O)(C)C)C)OC(=O)C InChI=1S/C31H41ClO11/c1-15-19(35)13-30(28(4,5)39)22(15)23(37)25(43-27(38)18-10-8-7-9-11-18)29(6)21(41-16(2)33)12-20(36)31(40,14-32)24(29)26(30)42-17(3)34/h7-11,19-21,23-26,35-37,39-40H,12-14H2,1-6H3/t19-,20-,21-,23+,24-,25-,26-,29+,30-,31+/m0/s1 624.23 BXGC0050117 n.a C34H44O19 JMBINOWGIHWPJI-UVCUIQGVSA-N OC[C@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24- 756.25 BXGC0050118 n.a C22H28O9 CMVMKMSNNMBUMZ-VAHZGWFXSA-N CCOC(=O)[C@@]12OC[C@]34[C@H]2CC(=O)O[C@@H]4C[C@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O InChI=1S/C22H28O9/c1-4-29-19(28)22-12-6-14(24)31-13-5-10-9(2)15(25)11(23)7-20(10,3)17(16(26)18(22)27)21(12,13)8-30-22/h10,12-13,16-18,25-27H,4-8H2,1-3H3/t10-,12-,13-,16-,17-,18+,20+,21-,22+/m1/s1 436.17 BXGC0050119 n.a C29H44O9 HFMLTKBZNAPPNY-FKIRGXSGSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@H](O)[C@H]1[C@@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16-,17-,18+,19-,20-,22+,23+,24+,25-,26-,27-,28+,29-/m0/s1 536.3 BXGC0050120 Protoveratrines C41H63NO14 HYTGGNIMZXFORS-AYHKOJMMSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)C2[C@H](C3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1C([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24?, 793.42 118701029 BXGC0050121 Vitexilactone C22H34O5 FBWWXAGANVJTLU-HEXLTJKYSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCC1=CC(=O)OC1 InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1 [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate 378.24 21636178 CHEMBL517619 BXGC0050122 6'-O-Acetylgentiopicroside C18H22O10 OVOZQKZLTLWRCL-UCIUYQPLSA-N C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H22O10/c1-3-9-10-4-5-24-16(23)11(10)6-26-17(9)28-18-15(22)14(21)13(20)12(27-18)7-25-8(2)19/h3-4,6,9,12-15,17-18,20-22H,1,5,7H2,2H3/t9-,12-,13-,14+,15-,17+,18+/m1/s1 [(2R,3S,4S,5R,6S)-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 398.12 50917867 BXGC0050123 Cepharanthine C37H38N2O6 YVPXVXANRNDGTA-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 606.27 10206 50423643 CHEMBL449782 BXGC0050124 bakkenolide B C22H30O6 AVAGQVZSHJYDED-RRIKAWJQSA-N C/C=C(\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)C)[C@]1(C2)C(=O)OCC1=C)C)C)/C InChI=1S/C22H30O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h7,13,16-18H,4,8-11H2,1-3,5-6H3/b12-7-/t13-,16-,17+,18+,21+,22+/m0/s1 [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate 390.2 11165211 BXGC0050125 ETHYL NONANOATE C11H22O2 BYEVBITUADOIGY-YQUBHJMPSA-N CCCCCCC(C(C(=O)OCC)([2H])[2H])([2H])[2H] InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3/i9D2,10D2 ethyl 2,2,3,3-tetradeuteriononanoate 186.16 11355969 BXGC0050126 Flavokawain b C17H16O4 QKQLSQLKXBHUSO-UHFFFAOYSA-N COc1cc(O)c(c(c1)OC)C(=O)C=Cc1ccccc1 InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one 284.1 242589 BXGC0050127 Paramorphine C19H21NO3 FQXXSQDCDRQNQE-MJXNMMHHSA-N COC1=CC=C2[C@]34[C@@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1OC InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m0/s1 (4S,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 311.15 5421845 BXGC0050128 Prenylterphenyllin B C25H26O5 IWVBXHCTGZHCPU-UHFFFAOYSA-N COc1c(cc(c(c1O)c1ccc(cc1)O)OC)c1ccc(c(c1)CC=C(C)C)O InChI=1S/C25H26O5/c1-15(2)5-6-18-13-17(9-12-21(18)27)20-14-22(29-3)23(24(28)25(20)30-4)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3 5-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(4-hydroxyphenyl)-3,6-dimethoxyphenol 406.18 53356515 CHEMBL1795459 BXGC0050129 Prunetrin C22H22O10 OFUWGCQDMVDLIR-RECXWPGBSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 5-hydroxy-7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 446.12 16398538 CHEMBL1568702 BXGC0050130 normorphine C16H17NO3 ONBWJWYUHXVEJS-UHFFFAOYSA-N OC1C=CC2C34C1Oc1c4c(CC2NCC3)ccc1O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2 1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 271.12 430245 85329 BXGC0050131 Lemmasterone C29H48O7 CIQDSODCPIIBBH-OWQLDQOQSA-N CCC(C(O)(C)C)CC([C@@](C1CCC2([C@]1(C)CCC1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O InChI=1S/C29H48O7/c1-7-16(25(2,3)34)12-24(33)28(6,35)23-9-11-29(36)18-13-20(30)19-14-21(31)22(32)15-26(19,4)17(18)8-10-27(23,29)5/h13,16-17,19,21-24,31-36H,7-12,14-15H2,1-6H3/t16?,17?,19-,21+,22-,23?,24?,26+,27+,28+,29?/m0/s1 (2S,3R,5R,10R,13R)-17-[(2R)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 508.34 5318966 BXGC0050132 Aescultitannin B C45H36O18 BYSRPHRKESMCPO-XDJXAWJCSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,4 864.19 10010849 50447857 CHEMBL1213875 BXGC0050133 n.a C25H30O12 XXCSCQVYTNDURK-LXYCOIJMSA-N COC(=O)C(=C)[C@H]1C[C@H](OC(=O)C)C2=C[C@H](OC2=O)C[C@]2([C@H]([C@]3(O[C@]([C@@H]1OC(=O)C)(O)C(=C3)C)O)O2)C InChI=1S/C25H30O12/c1-11-9-24(30)22-23(5,36-22)10-15-7-17(21(29)35-15)18(33-13(3)26)8-16(12(2)20(28)32-6)19(34-14(4)27)25(11,31)37-24/h7,9,15-16,18-19,22,30-31H,2,8,10H2,1,3-6H3/t15-,16+,18-,19+,22+,23-,24-,25+/m0/s1 522.17 BXGC0050134 n.a C32H44O8 PRHBNKNLOZFUEA-XVUXQUDTSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)[C@H](C(=O)O[C@@H]1CC(=O)O[C@@H]1C)C(=O)[C@@H](CC2(C)C)C)C InChI=1S/C32H44O8/c1-18(11-12-24(37-7)22-9-8-10-23(33)15-22)29-19(2)13-14-32(40-29)27(28(35)20(3)17-31(32,5)6)30(36)39-25-16-26(34)38-21(25)4/h8-10,13-15,18-21,24-25,27,29,33H,11-12,16-17H2,1-7H3/t18-,19-,20+,21+,24-,25+,27-,29+,32-/m0/s1 [(2R,3R)-2-methyl-5-oxooxolan-3-yl] (2R,3S,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate 556.3 11731377 BXGC0050135 2',4'-Dihydroxy-2,3',6'-trimethoxychalcone C18H18O6 CRKKMWPCJTZZRE-CMDGGOBGSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1OC)O)OC InChI=1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+ (E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one 330.11 21636239 BXGC0050136 4''-Deoxy-3-Hydroxyterphenyllin C20H18O5 QVPSTGJFYRHFSU-UHFFFAOYSA-N COc1cc(c2ccccc2)c(c(c1c1ccc(c(c1)O)O)O)OC InChI=1S/C20H18O5/c1-24-17-11-14(12-6-4-3-5-7-12)20(25-2)19(23)18(17)13-8-9-15(21)16(22)10-13/h3-11,21-23H,1-2H3 4-(2-hydroxy-3,6-dimethoxy-4-phenylphenyl)benzene-1,2-diol 338.12 53262867 CHEMBL1795347 BXGC0050137 (Z)-2-Heptenoic acid C7H12O2 YURNCBVQZBJDAJ-WAYWQWQTSA-N CCCC/C=C\C(=O)O InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5- (Z)-hept-2-enoic acid 128.08 5358355 BXGC0050138 Mudanpioside I C23H28O11 XPSPAXSLPOGEEE-ZVNWRJMWSA-N OC[C@@]12[C@@H]3O[C@]4([C@H]1C[C@]2(O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)[C@@](O3)(C4)C)O InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,21(13,10-24)19(33-20)34-22)32-18-16(27)15(26)14(25)12(31-18)8-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19+,20+,21+,22-,23+/m1/s1 480.16 100945855 BXGC0050139 Pinguisone C15H20O2 LJFIDWTVIFBAAF-ZMRCNFHJSA-N C[C@@H]1CC(=O)[C@@]2([C@@]1(C)Cc1occc1[C@H]2C)C InChI=1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1 (4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-5-one 232.15 442388 BXGC0050140 2-Cuprenene C15H24 DYQFFTPJVWEYMH-UHFFFAOYSA-N CC1=CC=C(CC1)C1(C)CCCC1(C)C InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3 1-methyl-4-(1,2,2-trimethylcyclopentyl)cyclohexa-1,3-diene 204.19 12304250 BXGC0050141 piperchabaoside B C27H38O15 GPOFKRODKLWYCU-GSKCIDPISA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](COC(=O)C[C@](CC(=O)O)(O)C)O[C@H]([C@@H]([C@H]2O)O)OC/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H38O15/c1-27(37,10-17(29)30)11-18(31)39-13-16-24(42-26-22(35)20(33)19(32)15(12-28)40-26)21(34)23(36)25(41-16)38-9-5-8-14-6-3-2-4-7-14/h2-8,15-16,19-26,28,32-37H,9-13H2,1H3,(H,29,30)/b8-5+/t15-,16-,19-,20+,21-,22-,23-,24-,25-,26+,27+/m1/s1 (3S)-5-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 602.22 44521607 BXGC0050142 (23E)-25-Methoxycycloart-23-en-3beta-ol C31H52O2 IAGDVCDPQLXACO-OFRUULKSSA-N COC(/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)(C)C InChI=1S/C31H52O2/c1-21(10-9-15-26(2,3)33-8)22-13-16-29(7)24-12-11-23-27(4,5)25(32)14-17-30(23)20-31(24,30)19-18-28(22,29)6/h9,15,21-25,32H,10-14,16-20H2,1-8H3/b15-9+/t21-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1 456.4 21599950 BXGC0050143 n.a C15H24 DQOVXHMHLOWECL-SFDCQRBFSA-N C=C1CC[C@H]2[C@H]3[C@@H]1[C@]2(C)CCCC3(C)C InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1 204.19 BXGC0050144 Floralquinquenoside B C42H72O15 YDVZWJBDTALPRC-RZONFAIUSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC(C(=C)C)OO)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O15/c1-19(2)23(57-52)11-15-42(9,51)21-10-14-40(7)28(21)22(44)16-26-39(6)13-12-27(45)38(4,5)35(39)24(17-41(26,40)8)54-37-34(32(49)30(47)25(18-43)55-37)56-36-33(50)31(48)29(46)20(3)53-36/h20-37,43-52H,1,10-18H2,2-9H3/t20-,21-,22+,23?,24-,25+, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4 816.49 23652021 BXGC0050145 n.a C30H48O2 FELCJAPFJOPHSD-HOSPYWTJSA-N O=C[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@@H]1CC2)(C)CC[C@H](C3(C)C)O)C(=C)C InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23-,24+,25+,27-,28+,29+,30+/m0/s1 440.37 BXGC0050146 Cembranolide C20H28O3 DFVBARBOGQRBPH-ROAYPOSUSA-N C/C/1=C\CC/C(=C/CC[C@@]2([C@@H](C[C@H]3[C@H](C1)OC(=O)C3=C)O2)C)/C InChI=1S/C20H28O3/c1-13-7-5-8-14(2)11-17-16(15(3)19(21)22-17)12-18-20(4,23-18)10-6-9-13/h8-9,16-18H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17+,18-,20-/m1/s1 316.2 643718 BXGC0050147 n.a C20H32O9 ZJRJGAUGFAKVDQ-BDBHOTGSSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@@H](C(=C)C)C[C@H](C(=C)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H32O9/c1-10(2)14(7-15(11(3)4)28-13(6)22)8-27-20-19(25)18(24)17(23)16(29-20)9-26-12(5)21/h14-20,23-25H,1,3,7-9H2,2,4-6H3/t14-,15+,16+,17+,18-,19+,20+/m0/s1 416.2 BXGC0050148 n.a C23H32O4 WLKITKZNBMSWFH-AZZUMWJESA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@]13[C@@H]2CC[C@](C3=O)(C)[C@H](CC1)C1=CC(=O)OC1)C InChI=1S/C23H32O4/c1-21-7-4-16(24)12-15(21)3-9-23-10-5-17(14-11-19(25)27-13-14)22(2,20(23)26)8-6-18(21)23/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,21+,22-,23-/m1/s1 372.23 BXGC0050149 Eburical C31H50O2 PEYIALKYLJOEBP-YBNBGJOFSA-N O=CC([C@H]1CCC2([C@]1(C)CCC1=C2CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)CCC(=C)C(C)C InChI=1S/C31H50O2/c1-20(2)21(3)9-10-22(19-32)23-13-17-31(8)25-11-12-26-28(4,5)27(33)15-16-29(26,6)24(25)14-18-30(23,31)7/h19-20,22-23,26-27,33H,3,9-18H2,1-2,4-8H3/t22?,23-,26?,27+,29-,30-,31?/m1/s1 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanal 454.38 5316991 BXGC0050150 palmitoyl glycerol C19H38O4 QHZLMUACJMDIAE-SFHVURJKSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1 [(2S)-2,3-dihydroxypropyl] hexadecanoate 330.28 3084463 BXGC0050151 n.a C36H52N4O10 ZHIFTHYTXVBJCZ-WJIAAULTSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O InChI=1S/C36H52N4O10/c1-20(41)49-27-18-36(47)25-8-7-22-17-23(50-30(44)11-9-28(42)40-26(32(45)46)5-4-16-39-33(37)38)12-14-34(22,2)24(25)13-15-35(36,3)31(27)21-6-10-29(43)48-19-21/h6,10,19,22-27,31,47H,4-5,7-9,11-18H2,1-3H3,(H,40,42)(H,45,46)(H4,37,38,39)/t 700.37 BXGC0050152 Paxillarine A C33H50N2O4 CEFWIVSCALJZMU-XBZOXOFBSA-N CC(=O)O[C@H]1[C@@H](CC[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2[C@@H](N(C)C)C)O)C)C)N(C(=O)c1ccccc1)C InChI=1S/C33H50N2O4/c1-20(34(5)6)29-28(37)19-26-23-13-14-25-30(39-21(2)36)27(35(7)31(38)22-11-9-8-10-12-22)16-18-32(25,3)24(23)15-17-33(26,29)4/h8-12,20,23-30,37H,13-19H2,1-7H3/t20-,23+,24-,25-,26-,27+,28-,29-,30+,32+,33-/m0/s1 538.38 10626238 CHEMBL3391994 BXGC0050153 (4E,6R,7R)-4-Methyl-6-hydroxy-7-(1-hydroxy-1-methylethyl)-10-methylene-4-cyclodecene-1-one C15H24O3 CNCPXZRRBSJMCY-SNYUGRAUSA-N C/C/1=C\[C@@H](O)[C@@H](CCC(=C)C(=O)CC1)C(O)(C)C InChI=1S/C15H24O3/c1-10-5-8-13(16)11(2)6-7-12(14(17)9-10)15(3,4)18/h9,12,14,17-18H,2,5-8H2,1,3-4H3/b10-9+/t12-,14-/m1/s1 (4E,6R,7R)-6-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-4-en-1-one 252.17 10729506 BXGC0050154 Narirutin 4'-glucoside C33H42O19 KQUWJUNIYQVHCG-ZLYYXHNSSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C2CC(=O)c3c(O2)cc(cc3O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7,11,17,19-20,22-35,37-45H,8-10H2,1H3/t11-,17?,19+,20+,22-,23+,24+, 5-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 742.23 25080021 BXGC0050155 Riccardi C C28H24O4 JMKSVONWZFVEAI-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(CCc3ccc2c(O)c3)ccc1O InChI=1S/C28H24O4/c29-22-9-13-24-21(17-22)8-3-18-4-10-23(11-5-18)32-28-16-20(7-14-26(28)30)2-1-19-6-12-25(24)27(31)15-19/h4-7,9-17,29-31H,1-3,8H2 424.17 10070992 23839 CHEMBL411317 BXGC0050156 2beta,6,6-Trimethylcyclohexane-1,4-dione C9H14O2 HVHHZSFNAYSPSA-LURJTMIESA-N O=C1C[C@H](C)C(=O)C(C1)(C)C InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m0/s1 (6S)-2,2,6-trimethylcyclohexane-1,4-dione 154.1 60090780 BXGC0050157 (E)-1-(4-Hydroxyphenoxy)-4-icosene-3-one C26H42O3 MYBKZIBSVCJNBI-WUKNDPDISA-N CCCCCCCCCCCCCCC/C=C/C(=O)CCOc1ccc(cc1)O InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)22-23-29-26-20-18-25(28)19-21-26/h16-21,28H,2-15,22-23H2,1H3/b17-16+ (E)-1-(4-hydroxyphenoxy)icos-4-en-3-one 402.31 15458654 BXGC0050158 stevensine C11H9Br2N5O ZNIBKSGUBSYKLY-UHFFFAOYSA-N O=C1NCC=C(c2c1[nH]c(c2Br)Br)c1c[nH]c(=N)[nH]1 InChI=1S/C11H9Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h1,3,18H,2H2,(H,15,19)(H3,14,16,17) 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one 384.92 11003581 CHEMBL464097 BXGC0050159 n.a C15H24 RMZHSBMIZBMVMN-HUUCEWRRSA-N C=C1CCC[C@]2([C@@H]1CC(=C(C)C)CC2)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14-,15-/m1/s1 204.19 BXGC0050160 methyl 2-hydroxy-3,4-dimethoxybenzoate C10H12O5 ODKFBQCYKKPNLJ-UHFFFAOYSA-N COC(=O)c1ccc(c(c1O)OC)OC InChI=1S/C10H12O5/c1-13-7-5-4-6(10(12)15-3)8(11)9(7)14-2/h4-5,11H,1-3H3 methyl 2-hydroxy-3,4-dimethoxybenzoate 212.07 5319678 BXGC0050161 (2R)-2alpha-Methyl-3,4,7,8-tetrahydro-2H,5H-pyrano[4,3-b]-1,4-oxazine-3,5-dione C8H9NO4 QYMDEMHOFUKUMT-SCSAIBSYSA-N OC1=NC2=C(O[C@@H]1C)CCOC2=O InChI=1S/C8H9NO4/c1-4-7(10)9-6-5(13-4)2-3-12-8(6)11/h4H,2-3H2,1H3,(H,9,10)/t4-/m1/s1 (2R)-2-methyl-7,8-dihydro-4H-pyrano[4,3-b][1,4]oxazine-3,5-dione 183.05 60156056 CHEMBL2063181 BXGC0050162 cylindrin C31H52O MRNPHCMRIQYRFU-UWAWSDATSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@]1([C@@H]2CC[C@H]1C(C)C)C)C)C InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24-,25-,26-,28+,29-,30-,31+/m0/s1 (3S,3aS,5aS,5bS,7aR,9S,11aS,13aR,13bS)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene 440.4 189045 BXGC0050163 n.a C58H86O25 FBIHQIXIEHVKQY-BWZZXKBPSA-N CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@@H]([C@H](O5)C)OC)[C@@H]([C@H](O4)C)OC(=O)C)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@H]([C@](C3)(C)O)OC(=O)C)[C@@H]([C@H](O2)C)O)[C@@H]([C@H](O1)C)O)O)O)C)[C@@H]([C@ InChI=1S/C58H86O25/c1-22-36(79-42-20-39(55(28(7)75-42)77-30(9)60)82-40-17-35(62)54(71-13)27(6)74-40)16-33-14-32-15-34(53(70-12)23(2)47(63)24(3)59)56(52(68)46(32)51(67)45(33)48(22)64)83-43-19-37(49(65)26(5)73-43)80-41-18-38(50(66)25(4)72-41)81-44-21-58(11, 1182.55 BXGC0050164 Magnolignan D C19H22O5 JBMSBOVKFSZIBW-UHFFFAOYSA-N C=CCc1cc(ccc1O)c1cc(ccc1O)C(C(CO)O)OC InChI=1S/C19H22O5/c1-3-4-13-9-12(5-7-16(13)21)15-10-14(6-8-17(15)22)19(24-2)18(23)11-20/h3,5-10,18-23H,1,4,11H2,2H3 3-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]-3-methoxypropane-1,2-diol 330.15 5319204 BXGC0050165 n.a C46H58O27 ITUXKSNBORWKBO-VYVXOIPHSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2OC(=O)C)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O)O)O)O)O InChI=1S/C46H58O27/c1-16-38(64-17(2)49)36(59)42(66-19(4)51)44(63-16)62-15-29-33(56)39(65-18(3)50)37(60)43(71-29)72-41-35(58)32(55)28(14-48)70-46(41)73-40-34(57)31(54)27(13-47)69-45(40)67-22-10-23(52)30-24(53)12-25(68-26(30)11-22)20-6-8-21(61-5)9-7-20/h6-1 1042.32 BXGC0050166 n.a C56H42O12 YQQUILZPDYJDQJ-NVLOZTDXSA-N Oc1ccc(cc1)[C@H]1[C@@H]([C@@H]2[C@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@@H]3c4c2cc(O)cc4O[C@@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-2 906.27 BXGC0050167 n.a C35H44O8 YOGGZLWMZHDOQP-CIPJZLJOSA-N CCCC(=O)c1c(O)c(CC2=C(O)[C@@](C(=C(C2=O)C(=O)C)O)(C)C/C=C(/CCC=C(C)C)\C)c(c2c1OC(C)(C)C=C2)O InChI=1S/C35H44O8/c1-9-11-25(37)27-29(39)23(28(38)22-15-16-34(6,7)43-31(22)27)18-24-30(40)26(21(5)36)33(42)35(8,32(24)41)17-14-20(4)13-10-12-19(2)3/h12,14-16,38-39,41-42H,9-11,13,17-18H2,1-8H3/b20-14+/t35-/m1/s1 592.3 BXGC0050168 n.a C26H36O7 UVDOOTXXKWLRMZ-LYKPKXNDSA-N CC(=O)O[C@H]1C[C@@H](O)[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C26H36O7/c1-15(27)33-17-12-21(28)24(3)19-6-9-23(2)18(16-4-5-22(29)32-14-16)8-11-26(23,31)20(19)7-10-25(24,30)13-17/h4-5,14,17-21,28,30-31H,6-13H2,1-3H3/t17-,18+,19-,20+,21+,23+,24-,25-,26-/m0/s1 [(1R,3S,5S,8R,9S,10S,13R,14S,17R)-1,5,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 460.25 21768175 BXGC0050169 Rehmannioside A C21H32O15 DTNSOISBYQKHCS-QMGZOMNVSA-N OC[C@@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3OC=C[C@H]4[C@H]3[C@]3(CO)O[C@@H]3[C@@H]4O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H32O15/c22-3-7-11(25)13(27)15(29)19(33-7)32-4-8-12(26)14(28)16(30)20(34-8)35-18-9-6(1-2-31-18)10(24)17-21(9,5-23)36-17/h1-2,6-20,22-30H,3-5H2/t6-,7-,8+,9+,10+,11+,12+,13+,14-,15-,16-,17+,18-,19-,20+,21-/m0/s1 (2S,3S,4R,5S,6S)-2-[[(2R,3S,4S,5S,6R)-6-[[(1aR,1bS,2S,5aS,6R,6aR)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 524.17 86287413 BXGC0050170 (1R,2S,4R,8R)-p-Menthane-1,2,8,9-tetrol C10H20O4 QEFNQQRVZDFDIJ-RGOKHQFPSA-N OC[C@@]([C@@H]1CC[C@@]([C@H](C1)O)(C)O)(O)C InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8+,9-,10+/m1/s1 (1R,2S,4R)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 204.14 92467558 BXGC0050171 Jasnudifloside D C44H64O23 SKFVPIWEXLCZFS-GMAOUTJVSA-N OC[C@H]1[C@@H](C[C@@H]([C@@H]1C)OC(=O)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)[C@H](COC(=O)C[C@H]1/C(=C\C)/[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C44H64O23/c1-7-20-23(26(39(56)58-5)16-61-41(20)66-43-37(54)35(52)33(50)29(13-46)64-43)10-31(48)60-15-18(3)22-9-28(19(4)25(22)12-45)63-32(49)11-24-21(8-2)42(62-17-27(24)40(57)59-6)67-44-38(55)36(53)34(51)30(14-47)65-44/h7-8,16-19,22-25,28-30,33-38 methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2R)-2-[(1S,2S,3R,4S)-4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-(hydroxymethyl)-3-methylcyclopentyl]propoxy]-2-oxoeth 960.38 10677378 BXGC0050172 N,N-Dimethyltryptamine C12H16N2 DMULVCHRPCFFGV-UHFFFAOYSA-N CN(CCc1c[nH]c2c1cccc2)C InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3 2-(1H-indol-3-yl)-N,N-dimethylethanamine 188.13 6089 DB01488 50026868 CHEMBL12420 BXGC0050173 n.a C27H34N2O9 USUGTFYUSIJKAR-OJIXHNPSSA-N OC[C@@H]([C@@H]1C[C@@H]2N(C=C1C(=O)OC)CCc1c2[nH]c2c1c(ccc2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C=C InChI=1S/C27H34N2O9/c1-3-13(11-30)15-9-18-22-14(7-8-29(18)10-16(15)26(35)36-2)21-17(28-22)5-4-6-19(21)37-27-25(34)24(33)23(32)20(12-31)38-27/h3-6,10,13,15,18,20,23-25,27-28,30-34H,1,7-9,11-12H2,2H3/t13-,15-,18-,20+,23+,24-,25+,27+/m0/s1 530.23 BXGC0050174 (1R,2R,3R)-2-carboxy-3-(trimethylammoniomethyl)cyclopropane-1-carboxylate C9H15NO4 LGCMKYRYRXDCIT-RNFRBKRXSA-N [O-]C(=O)[C@@H]1C([C@H]1C(=O)O)C[N+](C)(C)C InChI=1S/C9H15NO4/c1-10(2,3)4-5-6(8(11)12)7(5)9(13)14/h5-7H,4H2,1-3H3,(H-,11,12,13,14)/t6-,7-/m1/s1 (1R,2R,3S)-2-carboxy-3-[(trimethylazaniumyl)methyl]cyclopropane-1-carboxylate 201.1 11458318 BXGC0050175 Aquilarisin C22H20O13 XWWLMXDERFHTHA-DPOSBGKNSA-N COc1c(O)c(O)c(c2c1c(=O)cc(o2)c1ccc(cc1)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H20O13/c1-32-17-11-9(24)6-10(7-2-4-8(23)5-3-7)33-18(11)19(15(28)14(17)27)34-22-16(29)12(25)13(26)20(35-22)21(30)31/h2-6,12-13,16,20,22-23,25-29H,1H3,(H,30,31)/t12-,13-,16+,20-,22+/m0/s1 (2S,3S,4S,5R,6S)-6-[6,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 492.09 51034837 BXGC0050176 n.a C15H22O LCYZOSVRKHROOX-SLEUVZQESA-N Cc1coc2c1C[C@]1(C)[C@@H](C)CCC[C@H]1C2 InChI=1S/C15H22O/c1-10-9-16-14-7-12-6-4-5-11(2)15(12,3)8-13(10)14/h9,11-12H,4-8H2,1-3H3/t11-,12-,15+/m0/s1 218.17 BXGC0050177 Neochlorogenin C27H44O4 PZNPHSFXILSZTM-UNARIRTPSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1 432.32 12303066 BXGC0050178 7-hydroxy-6-methoxy-2-methyl-1,2-dihydroisoquinolin-1-one C11H11NO3 SBFSGQVISGZPJH-UHFFFAOYSA-N COc1cc2ccn(c(=O)c2cc1O)C InChI=1S/C11H11NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h3-6,13H,1-2H3 7-hydroxy-6-methoxy-2-methylisoquinolin-1-one 205.07 59620302 BXGC0050179 Albiziabioside A C43H69NO12 MBMJMOODCJFAET-NLZUOQEQSA-N O[C@@H]1[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)N=C(O)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C43H69NO12/c1-22(45)44-30-33(49)32(48)26(21-54-36-34(50)31(47)25(46)20-53-36)55-35(30)56-29-12-13-40(6)27(39(29,4)5)11-14-42(8)28(40)10-9-23-24-19-38(2,3)15-17-43(24,37(51)52)18-16-41(23,42)7/h9,24-36,46-50H,10-21H2,1-8H3,(H,44,45)(H,51,52)/t24-, (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic aci 791.48 10795385 CHEMBL1765593 BXGC0050180 Butyl L-pyroglutamate C9H15NO3 QBBAJUQOYIURHA-ZETCQYMHSA-N CCCCOC(=O)[C@@H]1CCC(=N1)O InChI=1S/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1 butyl (2S)-5-oxopyrrolidine-2-carboxylate 185.11 107609 CHEMBL2270704 BXGC0050181 13-phenyltridecanoic acid C19H30O2 JVPLVXRNWLOHML-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCc1ccccc1 InChI=1S/C19H30O2/c20-19(21)17-13-8-6-4-2-1-3-5-7-10-14-18-15-11-9-12-16-18/h9,11-12,15-16H,1-8,10,13-14,17H2,(H,20,21) 13-phenyltridecanoic acid 290.22 10541544 BXGC0050182 n.a C49H86N2O17 ZTJIVRKEBWZBTM-HXIRPGALSA-N CCC(=O)O[C@H]1[C@@H](C)O[C@@H](C[C@]1(C)OC(=O)C)O[C@@H]1[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@H](O)[C@@H](C(=O)[C@H](C[C@@]([C@H]([C@@H]1C)O[C@H]1O[C@H](C)C[C@@H]([C@@H]1O)N(C)C)(C)O[C@H]1O[C@H](C)[C@H]([C@@H](C1)N(C)C)O)C)O InChI=1S/C49H86N2O17/c1-18-33-47(10,11)42(58)40(57)37(54)24(3)22-48(12,68-35-21-32(51(16)17)38(55)28(7)61-35)43(66-46-39(56)31(50(14)15)20-25(4)60-46)26(5)41(27(6)45(59)63-33)65-36-23-49(13,67-30(9)52)44(29(8)62-36)64-34(53)19-2/h24-29,31-33,35-36,38-44,4 974.59 BXGC0050183 benzene, C15H21BrCl2O2 AKLUHFHHUBIDQA-UHFFFAOYSA-N BrCCCCCCOCCOCc1c(Cl)cccc1Cl InChI=1S/C15H21BrCl2O2/c16-8-3-1-2-4-9-19-10-11-20-12-13-14(17)6-5-7-15(13)18/h5-7H,1-4,8-12H2 2-[2-(6-bromohexoxy)ethoxymethyl]-1,3-dichlorobenzene 382.01 66844903 BXGC0050184 Myricitrin C21H20O12 DCYOADKBABEMIQ-OWMUPTOHSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 464.1 5281673 153266 CHEMBL522983 BXGC0050185 n.a C15H21NO4 GCCDDVHZHSSEMD-HOTUBEGUSA-N C[C@H]1C[C@H](C)C(=O)C(=C1)[C@@H](CC1CC(=NC(=O)C1)O)O InChI=1S/C15H21NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h4,8-10,12,17H,3,5-7H2,1-2H3,(H,16,18,19)/t8-,9-,12+/m0/s1 279.15 BXGC0050186 Patrinoside C C65H106O31 LLXRMAAGRUEASO-RWGTUSCGSA-N OC[C@H]1O[C@@H](OC(=O)C23CCC4(C(=CCC5[C@@]4(C)CCC4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@@H](C)[C@H]([C@H]([C@@H]4O)O[C@H]4O[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)C(CO)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@H] InChI=1S/C65H106O31/c1-25-36(73)50(93-58-51(44(81)47(91-58)28(70)20-66)94-53-41(78)37(74)30(72)24-85-53)46(83)56(86-25)89-35-12-13-62(6)33(61(35,4)5)11-14-64(8)34(62)10-9-26-27-19-60(2,3)15-17-65(27,18-16-63(26,64)7)59(84)96-55-43(80)40(77)49(32(23-69)88- [(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (6bR,10S,12aR,14bS)-10-[(2R,3S,4R,5R,6S)-4-[(2R,3R,4S,5R)-5-(1 1382.67 11968826 BXGC0050187 n.a C75H56O48 HZKRHXBWWVWLPA-BHQXKTBJSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@@H]4[C@@H](COC(=O)c5cc(O)c(c(c5)O)O)O[C@H]([C@@H]([C@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4)O)O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O) InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(102)112-17-43-60(62(120-67(104)20-5-31(80)48(92)32(81)6-20)64(122-69(106)22-9-35(84)50(94)36(85)10-22)75(116-43)123-70(107)23-11-37(86)51(95)38(87)12-23)118-73(110)26-14-40(89)53(97)57(101)58(26)114-41-15 1724.19 BXGC0050188 9Alpha-Hydroxyfraxinellone-9-O-Beta-D-Glucoside C20H26O9 ADZBWASOZUDACU-NRKKNTPLSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C(=C2C)C(=O)O[C@H]3c2cocc2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H26O9/c1-9-11(27-19-16(24)15(23)14(22)12(7-21)28-19)3-5-20(2)13(9)18(25)29-17(20)10-4-6-26-8-10/h4,6,8,11-12,14-17,19,21-24H,3,5,7H2,1-2H3/t11-,12-,14-,15+,16-,17+,19-,20-/m1/s1 (3R,3aR,6R)-3-(furan-3-yl)-3a,7-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydro-2-benzofuran-1-one 410.16 24799850 CHEMBL437025 BXGC0050189 12alpha-hydroxy-8,15-isopimaradien-18-oic acid C20H30O3 YMYLSONMRJEVBJ-QQXMDYFESA-N C=C[C@]1(C)CC2=C(C[C@@H]1O)[C@@]1([C@@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,15-16,21H,1,6-12H2,2-4H3,(H,22,23)/t15-,16+,18-,19-,20-/m1/s1 (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 318.22 51040469 CHEMBL1689207 BXGC0050190 Padelaoside B C50H80O24 JNECMOBFZOCNCW-UDELEKSJSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](CO)[C@@]2(O3)OC[C@@H]([C@@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C InChI=1S/C50H80O24/c1-17-15-66-50(43(64)40(17)71-45-38(62)35(59)31(55)18(2)67-45)25(13-51)30-27(74-50)12-24-22-7-6-20-10-21(53)11-29(49(20,5)23(22)8-9-48(24,30)4)70-47-42(73-46-39(63)36(60)32(56)19(3)68-46)41(34(58)28(14-52)69-47)72-44-37(61)33(57)26(54)1 1064.5 44226432 CHEMBL2071188 BXGC0050191 Sanggenon C C40H36O12 XETHJOZXBVWLLM-HUKCQOFTSA-N CC(=CC[C@@]12Oc3cc(O)c(c(c3C(=O)[C@@]2(O)Oc2c1ccc(c2)O)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39-,40 (5aR,10aS)-2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one 708.22 15479638 50179008 CHEMBL204813 BXGC0050192 n.a C15H12O4 GKGLDXQBVYPHOF-OAHLLOKOSA-N OC1=C[C@](C)(O)CC2=C1C(=O)c1c(C2=O)cccc1 InChI=1S/C15H12O4/c1-15(19)6-10-12(11(16)7-15)14(18)9-5-3-2-4-8(9)13(10)17/h2-5,7,16,19H,6H2,1H3/t15-/m1/s1 256.07 BXGC0050193 celebixanthone C19H18O6 OQPZXQVAOOHEFP-UHFFFAOYSA-N COc1c(O)c(O)c2c(c1CC=C(C)C)c(=O)c1c(o2)cccc1O InChI=1S/C19H18O6/c1-9(2)7-8-10-13-15(21)14-11(20)5-4-6-12(14)25-19(13)17(23)16(22)18(10)24-3/h4-7,20,22-23H,8H2,1-3H3 3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one 342.11 70680260 BXGC0050194 alpha-D-Mannose C6H12O6 WQZGKKKJIJFFOK-PQMKYFCFSA-N OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 185698 MAN CHEMBL365590 BXGC0050195 14-Acetylandrographolide C22H32O6 BIBPDMPNXWHNPK-QJAZYMEMSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\[C@@H](COC1=O)OC(=O)C)C InChI=1S/C22H32O6/c1-13-5-8-18-21(3,10-9-19(25)22(18,4)12-23)16(13)7-6-15-17(28-14(2)24)11-27-20(15)26/h6,16-19,23,25H,1,5,7-12H2,2-4H3/b15-6+/t16-,17-,18+,19-,21+,22+/m1/s1 [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate 392.22 73353957 CHEMBL2436069 BXGC0050196 n.a C28H46O8 FSNRQNKYLJDXMZ-PAVCVWLKSA-N O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](C[C@H](C(O)(C)C)C)O)(O)C InChI=1S/C28H46O8/c1-14(24(2,3)34)9-22(33)27(6,35)21-7-8-28(36)16-11-17(29)15-10-18(30)19(31)12-25(15,4)23(16)20(32)13-26(21,28)5/h11,14-15,18-23,30-36H,7-10,12-13H2,1-6H3/t14-,15+,18-,19+,20-,21+,22-,23-,25+,26-,27-,28-/m1/s1 510.32 BXGC0050197 n.a C17H18N2O6 OBOHVTYKFOAOLV-BPJJOFIESA-L OC(=O)[C@@H]1CC(=CC(=N1)C(=O)O)/C=C/NCCc1ccc(c(c1)[O-])[O-] InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,18,20-21H,3,5,8H2,(H,22,23)(H,24,25)/p-2/b6-4+/t13-/m0/s1 (2S)-4-[(E)-2-[2-(3,4-dihydroxyphenyl)ethylamino]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylate 344.1 BXGC0050198 Lespeflorin J4 C46H46O10 GFGQVFFYGKOFJS-LEEIDUJMSA-N COc1ccc(c(c1)O)c1oc2c(c1C(=O)c1cc3[C@@H]4COc5c([C@@H]4Oc3c(c1O)CC=C(C)C)cc(c(c5)O)CC=C(C)C)cc(c(c2CC=C(C)C)O)O InChI=1S/C46H46O10/c1-22(2)8-11-25-16-31-38(20-35(25)47)54-21-34-30-18-33(40(50)28(13-9-23(3)4)43(30)55-45(31)34)42(52)39-32-19-37(49)41(51)29(14-10-24(5)6)44(32)56-46(39)27-15-12-26(53-7)17-36(27)48/h8-10,12,15-20,34,45,47-51H,11,13-14,21H2,1-7H3/t34-,45 758.31 25243395 CHEMBL552346 BXGC0050199 n.a C51H63NO17 ZVXASUNIAXYESJ-CPMIRZSNSA-N C/C=C(/C(=N[C@H]([C@H](C(=C)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O)\C InChI=1S/C51H63NO17/c1-10-25(2)45(60)52-37(30-17-13-11-14-18-30)38(56)27(4)65-33-22-51(62)44(68-46(61)31-19-15-12-16-20-31)42-49(9,43(59)41(66-28(5)53)36(26(33)3)48(51,7)8)34(21-35-50(42,24-64-35)69-29(6)54)67-47-40(58)39(57)32(55)23-63-47/h10-20,32-35,37 961.41 BXGC0050200 n.a C20H30O JJPNQFMBGBBAQG-XQOIACJJSA-N O=C/C/1=C/[C@@H]2[C@H](C2(C)C)CC/C(=C/CC/C(=C/CC1)/C)/C InChI=1S/C20H30O/c1-15-7-5-8-16(2)11-12-18-19(20(18,3)4)13-17(14-21)10-6-9-15/h8-9,13-14,18-19H,5-7,10-12H2,1-4H3/b15-9+,16-8+,17-13+/t18-,19-/m1/s1 286.23 BXGC0050201 n.a C57H50O24 UFJRYAWPIQUGLG-SMLRACIXSA-O OC[C@H]1O[C@H](OC2=C(Oc3c4c2cc(C=Cc2c(O)cc(c5c2O[C@@H](c2ccc(c(c2)O)O)[C@@H]([C@H]5c2c(O)cc(c5c2O[C@@H]([C@H](C5)O)c2ccc(c(c2)O)O)O)O)O)[o+]c4cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C57H50O24/c1-74-39-11-22(12-40(75-2)46(39)69)53-56(81-57-50(73)49(72)47(70)41(19-58)78-57)27-15-24(76-37-13-23(59)14-38(77-53)42(27)37)5-6-25-30(62)17-34(66)43-45(48(71)52(80-54(25)43)21-4-8-29(61)33(65)10-21)44-35(67)18-31(63)26-16-36(68)51(79-5 1120.28 BXGC0050202 Oenin C23H24O12 PXUQTDZNOHRWLI-XSEKTIEYSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1 (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 494.14 5484292 BXGC0050203 Rawsonol C29H24Br4O7 KCFBHVMAGOSSRA-UHFFFAOYSA-N COCc1cc(Br)c(c(c1Cc1cc(Cc2cc(Br)c(c(c2Cc2ccc(c(c2)Br)O)O)O)c(c(c1)Br)O)O)O InChI=1S/C29H24Br4O7/c1-40-12-17-11-23(33)29(39)27(37)19(17)6-14-4-16(25(35)21(31)8-14)9-15-10-22(32)28(38)26(36)18(15)5-13-2-3-24(34)20(30)7-13/h2-4,7-8,10-11,34-39H,5-6,9,12H2,1H3 6-bromo-4-[[3-bromo-5-[[4-bromo-2,3-dihydroxy-6-(methoxymethyl)phenyl]methyl]-2-hydroxyphenyl]methyl]-3-[(3-bromo-4-hydroxyphenyl)methyl]benzene-1,2-diol 799.83 180306 CHEMBL518631 BXGC0050204 n.a C16H26O7 DLDMGAUHVYLKLQ-OWQURJOFSA-N OC[C@H]1O[C@@H](OC[C@H]([C@H]2CCC(=CC2=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h5,9-10,12-17,19-21H,3-4,6-7H2,1-2H3/t9-,10-,12-,13-,14+,15-,16-/m1/s1 330.17 BXGC0050205 Pterocellin B C19H14N2O3 SKYCQYHSCUMMRT-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2cc1=O)Cc1ccccc1 InChI=1S/C19H14N2O3/c1-24-17-11-21-15(10-16(17)22)19(23)13-7-8-20-14(18(13)21)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3 1-benzyl-8-methoxypyrido[4,3-b]indolizine-5,7-dione 318.1 10426008 CHEMBL403752 BXGC0050206 Encelin C15H16O3 LXMUZMFQJGRVFW-NDPMZMCLSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)C=CC(=O)C1=C InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3/t10-,11+,13-,15-/m1/s1 (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione 244.11 72540 50269625 CHEMBL512400 BXGC0050207 Beesioside G C36H60O10 SINCDAOITNCHRQ-KKOSHVEDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@]2(C)CCC(O2)C(O)(C)C)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O10/c1-30(2)21-7-8-22-32(5)15-19(39)28(33(6)11-9-24(46-33)31(3,4)43)36(32,18-38)14-13-35(22)17-34(21,35)12-10-23(30)45-29-27(42)26(41)25(40)20(16-37)44-29/h19-29,37-43H,7-18H2,1-6H3/t19-,20+,21-,22-,23-,24?,25+,26-,27+,28+,29-,32-,33-,34+,3 652.42 11039570 BXGC0050208 Platycogenic acid A C30H46O8 HFNGSIBHHMFWQB-GFMCWUTQSA-N OC[C@]1(C(=O)O)[C@@H](O)[C@@H](O)C[C@]2(C1CC[C@@]1(C2CC=C2C1(C)C[C@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H46O8/c1-25(2)10-11-29(23(35)36)17(12-25)16-6-7-19-26(3)13-18(32)22(34)30(15-31,24(37)38)20(26)8-9-27(19,4)28(16,5)14-21(29)33/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18-,19?,20?,21-,22-,26+,27+,28?,29+,30+/m0/s1 (2S,3R,4S,6aR,8S,8aR,12aS,14bR)-2,3,8-trihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid 534.32 5320630 BXGC0050209 salaspermic acid C30H48O4 ZXENWDWQTWYUGY-UUZWCOCASA-N C[C@H]1[C@]2(O)CC[C@@H]3[C@@]1(CC[C@H]1[C@@]3(C)CC[C@@]3([C@]1(C)CC[C@@]1([C@H]3C[C@](CC1)(C)C(=O)O)C)C)CO2 InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1 472.36 44593364 BXGC0050210 2-METHYLNONANE C10H22 SGVYKUFIHHTIFL-UHFFFAOYSA-N CCCCCCCC(C)C InChI=1S/C10H22/c1-4-5-6-7-8-9-10(2)3/h10H,4-9H2,1-3H3 2-methylnonane 142.17 13379 BXGC0050211 N-furfuryl-2-formylpyrrole C10H9NO2 PYBJPTHZYBWJON-UHFFFAOYSA-N O=Cc1cccn1Cc1ccco1 InChI=1S/C10H9NO2/c12-8-9-3-1-5-11(9)7-10-4-2-6-13-10/h1-6,8H,7H2 1-(furan-2-ylmethyl)pyrrole-2-carbaldehyde 175.06 529880 BXGC0050212 n.a C10H12O6 TVSNWZPMYISSOD-UTLUCORTSA-N OC[C@@]12OC[C@@]3([C@H]2OC(=O)C1)COC(=O)C3 InChI=1S/C10H12O6/c11-3-10-2-7(13)16-8(10)9(5-15-10)1-6(12)14-4-9/h8,11H,1-5H2/t8-,9+,10+/m1/s1 228.06 BXGC0050213 ginkgolide C C20H24O11 AMOGMTLMADGEOQ-PYLUGNSCSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1 440.13 24721502 BXGC0050214 Romucosine C19H17NO4 XBZPCDCYDZGHSV-CQSZACIVSA-N COC(=O)N1CCc2c3[C@H]1Cc1ccccc1c3c1c(c2)OCO1 InChI=1S/C19H17NO4/c1-22-19(21)20-7-6-12-9-15-18(24-10-23-15)17-13-5-3-2-4-11(13)8-14(20)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1 323.12 10734687 BXGC0050215 n.a C29H44O6 DQJMQSQDWCQFBD-QJQOLXAZSA-N O=C1C=C2[C@]([C@]3([C@@H]1[C@@]1(C)CC[C@H](C([C@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@]2(O)C[C@](O)(CC1)C(=O)O)C InChI=1S/C29H44O6/c1-23(2)18-7-10-27(6)21(25(18,4)9-8-20(23)31)17(30)15-19-26(27,5)13-11-24(3)12-14-28(34,22(32)33)16-29(19,24)35/h15,18,20-21,31,34-35H,7-14,16H2,1-6H3,(H,32,33)/t18-,20-,21+,24+,25+,26+,27-,28-,29+/m1/s1 488.31 BXGC0050216 3-ethoxy-4-hydroxybenzoic acid C9H10O4 QFDSMZGWVHEDHT-UHFFFAOYSA-N CCOc1cc(ccc1O)C(=O)O InChI=1S/C9H10O4/c1-2-13-8-5-6(9(11)12)3-4-7(8)10/h3-5,10H,2H2,1H3,(H,11,12) 3-ethoxy-4-hydroxybenzoic acid 182.06 95085 BXGC0050217 n.a C45H72O19 VGWBUQPQZOSEEG-IPYOEHNGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H 916.47 BXGC0050218 n.a C23H34O6 WRMUJEZRJJBMBM-VTZBLNGQSA-N O=C[C@H]1O[C@]1(C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)OC)OC(=O)C InChI=1S/C23H34O6/c1-14-7-8-17-21(3,16(14)9-12-22(4)19(13-24)29-22)11-10-18(28-15(2)25)23(17,5)20(26)27-6/h13,16-19H,1,7-12H2,2-6H3/t16-,17+,18+,19+,21+,22+,23+/m0/s1 406.24 BXGC0050219 Helenalinisobutyrate C19H24O5 SKAOENNHESXSCC-SVAVSBTGSA-N O=C(C(C)C)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)C2=C InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-10,12-13,15-16H,4,8H2,1-3,5H3/t10-,12+,13-,15-,16+,19+/m1/s1 [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methylpropanoate 332.16 9996862 50433469 CHEMBL364038 BXGC0050220 PterosinD3-O-glucoside C21H30O8 WGTDJCXEVHBDAH-UMYDBDEDSA-N OCCc1c(C)cc2c(c1C)C(=O)C([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C)C InChI=1S/C21H30O8/c1-9-7-12-14(10(2)11(9)5-6-22)18(27)21(3,4)19(12)29-20-17(26)16(25)15(24)13(8-23)28-20/h7,13,15-17,19-20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,19-,20+/m1/s1 (3R)-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one 410.19 21670079 BXGC0050221 myricetin C15H10O8 IKMDFBPHZNJCSN-UHFFFAOYSA-M [O-]c1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1 2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenolate 317.03 25201643 BXGC0050222 1,3,4-Tri-O-caffeoylquinic acid C34H30O15 ZDYRXGIWSQSHSO-YOWOTECTSA-N O=C(O[C@]1(C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(42)47-28-17-34(33(45)46,49-31(44)12-6-20-3-9-23(37)26(40)15-20)16-27(41)32(28)48-30(43)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-41H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32-,34+/m1/s1 (1S,3R,4R,5R)-1,3,4-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxycyclohexane-1-carboxylic acid 678.16 10283355 BXGC0050223 Osmundalactone C6H8O3 TVDPVFPVOHCHQM-UHNVWZDZSA-N C[C@H]1OC(=O)C=C[C@@H]1O InChI=1S/C6H8O3/c1-4-5(7)2-3-6(8)9-4/h2-5,7H,1H3/t4-,5+/m1/s1 (2R,3S)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one 128.05 12374457 CHEMBL2040599 BXGC0050224 n.a C38H44O9 PFFCQIVCVJARDE-WFCZAACUSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)c2ccccc2)C[C@H]2[C@H](C2(C)C)C[C@@H](C(=O)[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)[C@@H](C2)C)OC(=O)C)C InChI=1S/C38H44O9/c1-21-18-28-29(37(28,6)7)19-30(45-35(42)26-14-10-8-11-15-26)23(3)33(44-24(4)39)31-32(46-36(43)27-16-12-9-13-17-27)22(2)20-38(31,34(21)41)47-25(5)40/h8-17,21-22,28-33H,3,18-20H2,1-2,4-7H3/t21-,22+,28+,29-,30+,31-,32+,33-,38-/m0/s1 644.3 BXGC0050225 Maytensifolin B C30H48O2 LSEHLGCGTJEOQD-VKNORGRVSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H48O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19,21-23H,9-18H2,1-8H3/t19-,21+,22-,23+,26+,27-,28-,29-,30+/m0/s1 (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6,6a,7,9,10,12,12a,13,14,14b-tetradecahydropicene-3,8-dione 440.37 21636453 BXGC0050226 [(8Z)-8-Decene-4,6-diynyl]6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranoside C21H30O10 FJXNTWRWLZJULQ-MWOOYYDESA-N C/C=C\C#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O10/c1-2-3-4-5-6-7-8-9-10-28-19-17(25)16(24)15(23)14(31-19)11-29-20-18(26)21(27,12-22)13-30-20/h2-3,14-20,22-27H,8-13H2,1H3/b3-2-/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 (2R,3R,4S,5S,6R)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 442.18 101506974 BXGC0050227 Cucurbitoside B C26H32O13 AYLSGEWHCBDIDG-JUKYQPCLSA-N OCCc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1ccc(cc1)O)O)O InChI=1S/C26H32O13/c27-10-9-14-1-7-17(8-2-14)37-24-21(20(31)19(30)18(11-28)38-24)39-25-22(32)26(34,13-36-25)12-35-23(33)15-3-5-16(29)6-4-15/h1-8,18-22,24-25,27-32,34H,9-13H2/t18-,19-,20+,21-,22+,24-,25+,26-/m1/s1 [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate 552.18 11444250 BXGC0050228 4'-Hydroxy-o-toluanilide C14H13NO2 OGBLLVHAQZADRR-UHFFFAOYSA-N Oc1ccc(cc1)NC(=O)c1ccccc1C InChI=1S/C14H13NO2/c1-10-4-2-3-5-13(10)14(17)15-11-6-8-12(16)9-7-11/h2-9,16H,1H3,(H,15,17) N-(4-hydroxyphenyl)-2-methylbenzamide 227.09 576961 BXGC0050229 Indaconitine C34H47NO10 PHDZNMWTZQPAEW-UHFFFAOYSA-N COCC12CN(CC)C3C4(C2C(OC)C3C2(C3C4CC(C3OC(=O)c3ccccc3)(C(C2)OC)O)OC(=O)C)C(CC1O)OC InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3 629.32 5100366 BXGC0050230 n.a C30H26O14 GZORMMCZSCNNCI-FIZCXTQCSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C30H26O14/c31-15-5-3-14(4-6-15)28-29(25(38)23-19(35)10-16(32)11-20(23)42-28)44-30-27(40)26(39)24(37)21(43-30)12-41-22(36)8-2-13-1-7-17(33)18(34)9-13/h1-11,21,24,26-27,30-35,37,39-40H,12H2/t21-,24-,26+,27-,30+/m1/s1 610.13 BXGC0050231 1(10),8-Aristoladien-2-one C15H20O FAGPISMIHLVLSK-JWFUOXDNSA-N O=C1C[C@@H](C)[C@]2(C(=C1)C=C[C@@H]1[C@H]2C1(C)C)C InChI=1S/C15H20O/c1-9-7-11(16)8-10-5-6-12-13(14(12,2)3)15(9,10)4/h5-6,8-9,12-13H,7H2,1-4H3/t9-,12-,13+,15+/m1/s1 (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,6,7,7b-tetrahydrocyclopropa[a]naphthalen-5-one 216.15 101297625 BXGC0050232 n.a C28H33N3O6 HHMKOJPJOSZYET-MGUBYGHDSA-N O=C1C[C@@]([C@]23N1C[C@@]1(C[C@]4(C([C@@H]1C2)(C)C)C(=Nc1c4ccc2c1OC=CC(O2)(C)C)O)N(C3=O)C)(C)O InChI=1S/C28H33N3O6/c1-23(2)9-10-36-20-16(37-23)8-7-15-19(20)29-21(33)27(15)13-26-14-31-18(32)12-25(5,35)28(31,22(34)30(26)6)11-17(26)24(27,3)4/h7-10,17,35H,11-14H2,1-6H3,(H,29,33)/t17-,25+,26+,27+,28-/m0/s1 507.24 14337025 CHEMBL2252927 BXGC0050233 3beta-[(2,6-Dideoxy-3-O-methyl-4-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-14-hydroxy-5beta,14beta-card-20(22)-enolide C36H56O12 BPGWSHOXZQEBEG-GNNLKLMMSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H56O12/c1-18-32(48-33-31(41)30(40)29(39)26(16-37)47-33)25(43-4)15-28(45-18)46-21-7-10-34(2)20(14-21)5-6-24-23(34)8-11-35(3)22(9-12-36(24,35)42)19-13-27(38)44-17-19/h13,18,20-26,28-33,37,39-42H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23+,24-,25-,26 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]- 680.38 101634824 BXGC0050234 n.a C37H52O7 SICKXTCVEDRKSA-VCJNHQMWSA-N CC([C@@H]1CC[C@]2([C@@H]1C1=CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)OC(=O)c1ccc(c(c1)O)O)C(=O)O)C InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(40)30(33(3,4)27(34)13-14-36(28,35)7)44-31(41)21-8-10-24(38)25(39)18-21/h8-10,18,20,22,26-30,38-40H,11-17,19H2,1-7H3,(H,42,43)/t22-,26+,27+,28+,29-,30-,34-,35+,36+,37- 608.37 BXGC0050235 Viniferol C C56H42O12 VOANMQWFRWOKSM-GOVYXGRLSA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2c3[C@@H]1[C@H](c1ccc(cc1)O)c1c(O)cc(cc1[C@H]1c3c(cc2O)O[C@@H]1c1ccc(cc1)O)O InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-2 906.27 101191783 BXGC0050236 n.a C54H92O23 FYSLAFXFNUDGGL-PJONXSELSA-N OC/C(=C/CC[C@@]([C@H]1CC[C@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@@]1(C)CC[C@H](C2(C)C)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H] InChI=1S/C54H92O23/c1-23(19-55)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)24(2)71-46)25-11-16-53(7)33(25)26(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(2 1108.6 BXGC0050237 Bergamotene C15H24 DGZBGCMPRYFWFF-ZYOSVBKOSA-N CC(=CCCC1(C)[C@H]2CCC(=C)[C@@H]1C2)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15?/m0/s1 (1S,5S)-6-methyl-4-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane 204.19 6427473 BXGC0050238 n.a C19H40 PGZRTPKNSFMAOP-LJQANCHMSA-N CCCCCCCCCCCCCCC[C@@H](CC)C InChI=1S/C19H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(3)5-2/h19H,4-18H2,1-3H3/t19-/m1/s1 (3R)-3-methyloctadecane 268.31 98094048 BXGC0050239 (3beta,5beta,14beta)-14,21-Epoxy-24-norcholane-20,22-diene-3,5-diol C23H34O3 KIRLHPHUEPKCDT-PSYBGMFNSA-N C=CC1=CO[C@@]23[C@]([C@@H]1CC2)(C)CC[C@H]1[C@H]3CC[C@]2([C@]1(C)CC[C@@H](C2)O)O InChI=1S/C23H34O3/c1-4-15-14-26-23-12-8-17(15)21(23,3)10-6-18-19(23)7-11-22(25)13-16(24)5-9-20(18,22)2/h4,14,16-19,24-25H,1,5-13H2,2-3H3/t16-,17+,18-,19+,20+,21+,22-,23-/m0/s1 358.25 72702445 CHEMBL2431150 BXGC0050240 [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-Hydroxy-6-[(2R,3S,4S,6R)-4-Hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Methyloxan-3-Yl]O C49H76O19 YFGQJKBUXPKSAW-YSTAXILLSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27- [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]o 968.5 10819737 CHEMBL3391717 BXGC0050241 (S)-Tamsulosin Hydrochloride C20H28N2O5S.ClH ZZIZZTHXZRDOFM-RSAXXLAASA-N CCOc1ccccc1OCCN[C@H](Cc1ccc(c(c1)S(=O)(=O)N)OC)C.Cl InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m0./s1 5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrochloride 408.17 60146 BXGC0050242 Mangiferolic acid C30H48O3 CYHOTEDWAOHQLA-HCJSCJCOSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 456.36 45270099 CHEMBL552007 BXGC0050243 Oplopanone C15H26O2 WLXJHVQYKOJBBN-NJVJYBDUSA-N CC([C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O)C InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1 1-[(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone 238.19 10466745 CHEMBL4097977 BXGC0050244 1,13-Dihydroxy-herbertene C15H22O2 RWRCROWOIGNRGD-HNNXBMFYSA-N OC[C@@]1(CCCC1(C)C)c1cc(C)ccc1O InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(10-16)8-4-7-14(15,2)3/h5-6,9,16-17H,4,7-8,10H2,1-3H3/t15-/m0/s1 2-[(1R)-1-(hydroxymethyl)-2,2-dimethylcyclopentyl]-4-methylphenol 234.16 15545709 BXGC0050245 Pentostatin C11H16N4O4 FPVKHBSQESCIEP-JQCXWYLXSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC=NC[C@H]2O InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 268.12 439693 DB00552 DCF 22925 CHEMBL1580 BXGC0050246 4-methoxyquinolin-2(1H)-one C10H9NO2 LJYFMHAOCYPGMX-UHFFFAOYSA-N COc1cc(O)nc2c1cccc2 InChI=1S/C10H9NO2/c1-13-9-6-10(12)11-8-5-3-2-4-7(8)9/h2-6H,1H3,(H,11,12) 4-methoxy-1H-quinolin-2-one 175.06 600167 BXGC0050247 Corydamine C20H18N2O4 VWHAIQHZMVRBJN-UHFFFAOYSA-N CNCCc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1 InChI=1S/C20H18N2O4/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16-6-12-2-3-17-20(26-11-23-17)15(12)9-22-16/h2-3,6-9,21H,4-5,10-11H2,1H3 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine 350.13 5316094 BXGC0050248 4-O-(b-D-Mannopyranosyl)-D-glucose C12H22O11 GUBGYTABKSRVRQ-PDDHXKFQSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11-,12+/m1/s1 (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 42552697 BXGC0050249 Kotodiol C28H58O2 RCVFTNFXNNJYHZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)O InChI=1S/C28H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h28-30H,2-27H2,1H3 octacosane-1,1-diol 426.44 6482485 CHEMBL469406 BXGC0050250 Alstonine hydrochloride C21H20N2O3.ClH HKPNHORYVYLABA-UHFFFAOYSA-N COC(=O)C1=COC(C2C1Cc1n(C2)ccc2c1nc1c2cccc1)C.Cl InChI=1S/C21H20N2O3.ClH/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;/h3-8,11-12,15-16H,9-10H2,1-2H3;1H 348.15 371943 BXGC0050251 Ningposide A C18H22O9 NIFRPWXJGCHSOO-LKPBJHKUSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)O[C@H]([C@@H]([C@H]2OC(=O)C)O)C)ccc1O InChI=1S/C18H22O9/c1-9-15(22)16(26-10(2)19)17(18(23)25-9)27-14(21)7-5-11-4-6-12(20)13(8-11)24-3/h4-9,15-18,20,22-23H,1-3H3/b7-5+/t9-,15-,16+,17+,18+/m0/s1 [(2R,3R,4R,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 382.13 5315957 BXGC0050252 Isohemipinsaure C10H10O6 CXAGSQYSJIQUGD-UHFFFAOYSA-N COc1c(OC)cc(cc1C(=O)O)C(=O)O InChI=1S/C10H10O6/c1-15-7-4-5(9(11)12)3-6(10(13)14)8(7)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14) 4,5-dimethoxybenzene-1,3-dicarboxylic acid 226.05 12311017 BXGC0050253 Norcapillene C11H8 ACPMYIIORVILBG-UHFFFAOYSA-N CC#CC#Cc1ccccc1 InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,1H3 penta-1,3-diynylbenzene 140.06 10983572 BXGC0050254 Melannein C17H14O6 XZOXEPMJIGHPMG-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)oc2c1cc(O)c(c2)OC InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)10-7-17(20)23-15-8-16(22-2)13(19)6-11(10)15/h3-8,18-19H,1-2H3 6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-2-one 314.08 15560441 CHEMBL1801610 BXGC0050255 Lobscurinine C17H23NO2 BGPDMZOWVXSGMW-DFXXMXJYSA-N CN1CC/C=C/2\[C@]3(CCC1)[C@H](CC2=O)CC(=CC3=O)C InChI=1S/C17H23NO2/c1-12-9-13-11-15(19)14-5-3-7-18(2)8-4-6-17(13,14)16(20)10-12/h5,10,13H,3-4,6-9,11H2,1-2H3/b14-5-/t13-,17-/m0/s1 273.17 14487544 BXGC0050256 methylselenic acid CH4O2Se UEQANLFPOFICBH-UHFFFAOYSA-N C[Se](=O)O InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3) methaneseleninic acid 127.94 161597 CHEMBL399906 BXGC0050257 4-(beta-D-Glucopyranosyloxy)-3-methoxy-cis-cinnamic acid C16H20O9 IEMIRSXOYFWPFD-QEQKPWIDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C\C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6,11,13-17,20-22H,7H2,1H3,(H,18,19)/b5-3-/t11-,13-,14+,15-,16-/m1/s1 (Z)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 356.11 9820054 BXGC0050258 callicarpic acid B C20H26O4 GPJZKLLQWSDGSG-YWZLYKJASA-N OC(=O)CC[C@@]1(C)[C@@H](CCC2=C1C(=O)C=C(C2=O)C(C)C)C(=C)C InChI=1S/C20H26O4/c1-11(2)14-10-16(21)18-13(19(14)24)6-7-15(12(3)4)20(18,5)9-8-17(22)23/h10-11,15H,3,6-9H2,1-2,4-5H3,(H,22,23)/t15-,20-/m0/s1 3-[(1S,2S)-1-methyl-5,8-dioxo-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid 330.18 25227580 CHEMBL559707 BXGC0050259 griseusin C22H22O10 ZALAFWZWSLVCID-VXUQJGMHSA-N OC(=O)C[C@@H]1CC2=C([C@]3(O1)O[C@H](C)C[C@H]([C@@H]3O)OC(=O)C)C(=O)c1c(C2=O)cccc1O InChI=1S/C22H22O10/c1-9-6-15(30-10(2)23)21(29)22(31-9)18-13(7-11(32-22)8-16(25)26)19(27)12-4-3-5-14(24)17(12)20(18)28/h3-5,9,11,15,21,24,29H,6-8H2,1-2H3,(H,25,26)/t9-,11+,15-,21+,22-/m1/s1 2-[(1R,3S,3'S,4'R,6'R)-4'-acetyloxy-3',9-dihydroxy-6'-methyl-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl]acetic acid 446.12 10321333 BXGC0050260 Scheffursoside E C66H106O33 NLIWGNYNSMLCGV-SDJYETCISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O InChI=1S/C66H106O33/c1-23-11-16-66(61(87)99-58-48(83)41(76)38(73)30(93-58)22-88-55-49(84)45(80)50(29(21-69)92-55)95-56-46(81)39(74)35(70)25(3)89-56)18-17-64(7)26(34(66)24(23)2)9-10-32-63(6)14-13-33(62(4,5)31(63)12-15-65(32,64)8)94-60-53(44(79)43(78)51(96- (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl 1426.66 101675599 BXGC0050261 n.a C27H22O18 TXPZOUVETLGUPE-GOGWWVIGSA-N OC[C@@H]([C@H]([C@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@H]1[C@H](O)c3c(O)c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17+,21+,23+,24-/m0/s1 634.08 BXGC0050262 n.a C18H28O11 KPUSIQDGYABESP-WEIWQDMDSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C(C3(C2[C@](C)(OC(=O)C)C[C@@H]3O)O)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C18H28O11/c1-7-6-26-16(28-15-13(24)12(23)11(22)9(5-19)27-15)14-17(3,29-8(2)20)4-10(21)18(7,14)25/h6,9-16,19,21-25H,4-5H2,1-3H3/t9-,10+,11-,12-,13-,14?,15+,16-,17-,18?/m1/s1 [(1R,5S,7R)-4a,5-dihydroxy-4,7-dimethyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate 420.16 23304982 BXGC0050263 Antirhine C19H24N2O RYMNVEAAYOFGCI-DEYYWGMASA-N OC[C@@H]([C@H]1CCN2[C@@H](C1)c1[nH]c3c(c1CC2)cccc3)C=C InChI=1S/C19H24N2O/c1-2-13(12-22)14-7-9-21-10-8-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14-,18-/m0/s1 (2R)-2-[(2S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]but-3-en-1-ol 296.19 5462421 BXGC0050264 alpha-Isomorphine C17H19NO3 BQJCRHHNABKAKU-NOSXKOESSA-N O[C@@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13+,16-,17-/m0/s1 (4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 285.14 5324287 BXGC0050265 Vitexin 2''-O-rhamnoside C27H30O14 LYGPBZVKGHHTIE-YFZSHZBPSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9?,16?,19-,20+,21-,22-,23?,25-,26?,27-/m0/s1 8-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 44257669 BXGC0050266 Benzylacetone C10H12O AKGGYBADQZYZPD-UHFFFAOYSA-N CC(=O)CCc1ccccc1 InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 4-phenylbutan-2-one 148.09 17355 CHEMBL1490851 BXGC0050267 (3S)-2,3-Dimethylhexane C8H18 JXPOLSKBTUYKJB-QMMMGPOBSA-N CCC[C@@H](C(C)C)C InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1 (3S)-2,3-dimethylhexane 114.14 24884354 BXGC0050268 n.a C15H26O ZEQZCZRDJPTCHI-MYPMTAMASA-N CC1(C)C[C@@]23[C@H]1CC[C@@]3(C)CCC[C@@]2(C)O InChI=1S/C15H26O/c1-12(2)10-15-11(12)6-9-13(15,3)7-5-8-14(15,4)16/h11,16H,5-10H2,1-4H3/t11-,13+,14+,15-/m0/s1 222.2 BXGC0050269 camellianin A C29H32O15 RHJULGLSOARXMO-YXRGHUGASA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C29H32O15/c1-11-22(34)23(35)25(37)28(40-11)44-27-20(10-39-12(2)30)43-29(26(38)24(27)36)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1 [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate 620.17 5487343 BXGC0050270 n.a C34H30O20 WXUZQLPAFXKZDX-OYYDIXIQSA-N COc1cc(ccc1O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C34H30O20/c1-49-23-10-15(2-3-16(23)35)51-34-30(54-33(48)14-8-21(40)27(44)22(41)9-14)29(53-32(47)13-6-19(38)26(43)20(39)7-13)28(45)24(52-34)11-50-31(46)12-4-17(36)25(42)18(37)5-12/h2-10,24,28-30,34-45H,11H2,1H3/t24-,28-,29+,30-,34-/m1/s1 758.13 BXGC0050271 alpha-Calacorene C15H20 CUUMXRBKJIDIAY-ZDUSSCGKSA-N CC([C@@H]1CC=C(c2c1cc(C)cc2)C)C InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m0/s1 (1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene 200.16 12302243 BXGC0050272 4-[(E)-5-(4-Hydroxyphenoxy)Pent-3-En-1-Ynyl]-2-Methoxyphenol C18H16O4 CFTKDOICDIITEC-DUXPYHPUSA-N COc1cc(C#C/C=C/COc2ccc(cc2)O)ccc1O InChI=1S/C18H16O4/c1-21-18-13-14(6-11-17(18)20)5-3-2-4-12-22-16-9-7-15(19)8-10-16/h2,4,6-11,13,19-20H,12H2,1H3/b4-2+ 4-[(E)-5-(4-hydroxyphenoxy)pent-3-en-1-ynyl]-2-methoxyphenol 296.1 11738011 CHEMBL469716 BXGC0050273 cnidiadin C18H20O5 JBQHVGSHZLWWDC-AWEZNQCLSA-N O=C(C(C)C)OC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C InChI=1S/C18H20O5/c1-10(2)17(20)23-18(3,4)14-9-12-13(21-14)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3/t14-/m0/s1 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 2-methylpropanoate 316.13 101937463 CHEMBL4289320 BXGC0050274 N-Methyl-14-O-desmethyl-epiporphyroxine C20H21NO6 DPRSKEMBOBQDJV-PGYGNJIDSA-N COc1cc2CCN([C@H]3C(c2cc1O)OC(O)c1c3ccc2c1OCO2)C InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3/t17-,18?,20?/m1/s1 371.14 5319578 BXGC0050275 1-Hydroxy-2,3,7-trimethoxyxanthone C16H14O6 QZDLNSHJLNXZEJ-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)c1c(o2)cc(c(c1O)OC)OC InChI=1S/C16H14O6/c1-19-8-4-5-10-9(6-8)14(17)13-11(22-10)7-12(20-2)16(21-3)15(13)18/h4-7,18H,1-3H3 1-hydroxy-2,3,7-trimethoxyxanthen-9-one 302.08 6426908 BXGC0050276 2,19;15,16-Diepoxy-neo-clerodan-3,13(16),14-trien-18-oic acid C20H26O4 YNNJQADRYQOWDM-SYOYXXOUSA-N OC(=O)C1=C[C@@H]2OC[C@@]31CC[C@H]([C@]([C@H]3C2)(C)CCc1cocc1)C InChI=1S/C20H26O4/c1-13-3-7-20-12-24-15(9-16(20)18(21)22)10-17(20)19(13,2)6-4-14-5-8-23-11-14/h5,8-9,11,13,15,17H,3-4,6-7,10,12H2,1-2H3,(H,21,22)/t13-,15+,17-,19+,20-/m1/s1 330.18 6325080 BXGC0050277 Isoshinanolone C11H12O3 YUPNHTWYVBHLMG-KGFZYKRKSA-N C[C@H]1CC(=O)c2c([C@H]1O)cccc2O InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m0/s1 (3S,4S)-4,8-dihydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one 192.08 46888858 CHEMBL1094242 BXGC0050278 n.a C21H28O3 UQBKEKGILPGMIT-KMUUWMLLSA-N COC(=O)/C/1=C/C=C\C[C@]([C@@H](CCC1=C)C)(C)CCc1cocc1 InChI=1S/C21H28O3/c1-16-8-9-17(2)21(3,13-10-18-11-14-24-15-18)12-6-5-7-19(16)20(22)23-4/h5-7,11,14-15,17H,1,8-10,12-13H2,2-4H3/b6-5-,19-7+/t17-,21-/m1/s1 328.2 BXGC0050279 Serpentinine C42H44N4O5 QWAUBSSAJRGKPX-ZRJGMHBZSA-O COC(=O)C(C1CC2N(C/C/1=C/C)CCC1=C2[NH+]c2c1cccc2)Cc1cn2CC3C(C)OC=C(C3Cc2c2c1c1ccccc1n2)C(=O)OC InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5- 685.34 24188124 BXGC0050280 n.a C54H92O21 PTKYVVJAAYISRE-KPPHDYMDSA-N CC(=CCC[C@@]([C@@H]1CC[C@@]2([C@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C)(O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C InChI=1S/C54H92O21/c1-23(2)12-11-16-54(10,75-49-45(67)41(63)37(59)29(73-49)22-69-47-43(65)39(61)35(57)25(4)71-47)26-13-18-53(9)33(26)27(55)20-31-51(7)17-15-32(50(5,6)30(51)14-19-52(31,53)8)74-48-44(66)40(62)36(58)28(72-48)21-68-46-42(64)38(60)34(56)24(3)7 1076.61 BXGC0050281 4beta-Phorbol C20H28O6 QGVLYPPODPLXMB-QDFUBCRZSA-N OCC1=C[C@H]2C3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14?,16-,18-,19-,20-/m1/s1 364.19 24832117 BXGC0050282 (1S)-1alpha,2beta,7aalpha-Trihydroxy-3,3-dimethyl-9,10-dimethoxy-2,3,13,13aalpha-tetrahydro-1H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one C23H24O9 XMGJLGOKKNELQY-QBXAIUQQSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1c(cc2)OC([C@@H]([C@H]1O)O)(C)C InChI=1S/C23H24O9/c1-22(2)21(26)18(24)17-12(32-22)6-5-10-19(17)31-16-9-30-13-8-15(29-4)14(28-3)7-11(13)23(16,27)20(10)25/h5-8,16,18,21,24,26-27H,9H2,1-4H3/t16-,18+,21-,23-/m1/s1 444.14 10049103 CHEMBL516701 BXGC0050283 Taccalonolide O C32H44O11 XLECXEWCXHZSAY-MMAXEIPCSA-N CC(=O)O[C@H]1C[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H]([C@@H](C3)O)[C@@H]([C@@H](CC1=C(C)C(=O)OC1)O)C)[C@@H]1O[C@@H]1[C@@]1([C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C1)O InChI=1S/C32H44O11/c1-12-16(11-39-29(12)37)7-19(35)13(2)24-20(36)8-17-23-18(9-22(30(17,24)5)40-14(3)33)31(6)27(41-15(4)34)25-21(42-25)10-32(31,38)28-26(23)43-28/h13,17-28,35-36,38H,7-11H2,1-6H3/t13-,17+,18+,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,30-,31+, 604.29 101198624 BXGC0050284 10-Hydroxycamptothecin C20H16N2O5.C2H4O2 FHQGYNWVEJPAPK-UHFFFAOYSA-N CC(=O)O.CCC1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)O InChI=1S/C20H16N2O5.C2H4O2/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25;1-2(3)4/h3-7,23,26H,2,8-9H2,1H3;1H3,(H,3,4) 364.11 45479888 CHEMBL1735532 BXGC0050285 trans-Cadina-1,4-diene C15H24 JUQGWBAOQUBVFP-IKCIUXDWSA-N CC1=CC2C(=CC1)[C@@H](C)CC[C@@H]2C(C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15?/m0/s1 (1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene 204.19 91746579 BXGC0050286 Lakshminine C17H12N2O2 IHHZBGNIAYEFQG-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1N)C(=O)c1c3cccc1 InChI=1S/C17H12N2O2/c1-21-12-8-9-6-7-19-16-10-4-2-3-5-11(10)17(20)14(13(9)16)15(12)18/h2-8H,18H2,1H3 276.09 11097799 CHEMBL1651052 BXGC0050287 5,6-epoxy-1-hydroxy-6-isopropyl-3,11-dimethyl-3-azatricyclo(6.2.1.04(5,11))undecan-2-one C16H23NO4 HYHHBILBXMKCIP-HACVCEMVSA-N CC([C@@H]1[C@H]2OC(=O)[C@@H]1[C@H]1[C@]3([C@@H]2N(C)C(=O)[C@]3(CC1)O)C)C InChI=1S/C16H23NO4/c1-7(2)9-10-8-5-6-16(20)14(19)17(4)12(15(8,16)3)11(9)21-13(10)18/h7-12,20H,5-6H2,1-4H3/t8-,9-,10+,11+,12+,15-,16-/m0/s1 293.16 127377 BXGC0050288 5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone C19H18O10 BZIFACMSBCPHCK-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C19H18O10/c1-25-15-8(20)5-7(6-9(15)21)14-18(27-3)12(23)10-11(22)17(26-2)13(24)19(28-4)16(10)29-14/h5-6,20-22,24H,1-4H3 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one 406.09 44260071 BXGC0050289 cellobiose C12H22O11 GUBGYTABKSRVRQ-ZJPGTYJTSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H](C1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10?,11+,12+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 9549179 BXGC0050290 formal glycol C3H6O2 WNXJIVFYUVYPPR-UHFFFAOYSA-N C1OCCO1 InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 1,3-dioxolane 74.04 12586 CHEMBL3187281 BXGC0050291 Soyasaponin A6 C51H82O22 HOIYNOAYIWXEPA-WSVYOZJSSA-N OC[C@@]1(C)C(CC[C@]2(C1CC[C@@]1(C2CC=C2C1(C)CC[C@@]1(C2CC([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C51H82O22/c1-46(2)16-22-21-8-9-27-48(4)12-11-28(69-45-38(32(59)31(58)37(71-45)41(64)65)72-43-34(61)30(57)24(54)18-67-43)49(5,20-52)26(48)10-13-51(27,7)50(21,6)15-14-47(22,3)40(39(46)63)73-44-35(62)36(25(55)19-68-44)70-42-33(60)29(56)23(53)17-66-4 (2S,3S,4S,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen- 1046.53 11968948 BXGC0050292 Betulinaldehyde C30H48O2 FELCJAPFJOPHSD-ROUWMTJPSA-N O=C[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde 440.37 99615 CHEMBL512622 BXGC0050293 N,N'-Bis(3-Aminopropyl)Heptane-1,7-Diamine C13H32N4 SPMJPPVCVHLSGJ-UHFFFAOYSA-N NCCCNCCCCCCCNCCCN InChI=1S/C13H32N4/c14-8-6-12-16-10-4-2-1-3-5-11-17-13-7-9-15/h16-17H,1-15H2 N,N'-bis(3-aminopropyl)heptane-1,7-diamine 244.26 492218 CHEMBL80874 BXGC0050294 n.a C20H32O7 IBNSTGIITWSRAW-BAVSQXHGSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)[C@@H]2C[C@H]2C(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H32O7/c1-9-5-11(7-20(3,4)15(9)13-6-12(13)10(2)22)26-19-18(25)17(24)16(23)14(8-21)27-19/h11-14,16-19,21,23-25H,5-8H2,1-4H3/t11-,12+,13-,14-,16-,17+,18-,19-/m1/s1 384.21 BXGC0050295 Potamogetonin C20H26O3 GWSYJSBQYQWLDU-IZBJGVDFSA-N C=C1CC[C@H]2[C@]3([C@@H]1CCc1cocc1)CCC[C@@]2(C)COC3=O InChI=1S/C20H26O3/c1-14-4-7-17-19(2)9-3-10-20(17,18(21)23-13-19)16(14)6-5-15-8-11-22-12-15/h8,11-12,16-17H,1,3-7,9-10,13H2,2H3/t16-,17-,19+,20-/m1/s1 314.19 5742898 CHEMBL478962 BXGC0050296 n.a C41H62O11 MCZBRPIPDMZWDL-SBOYCXMOSA-N CC[C@@H]([C@H]1O[C@]2(O[C@@H]3C/C=C(\C)/[C@@H](O[C@H]4C[C@H](OC)[C@H]([C@@H](O4)C)O)[C@@H](C)/C=C/C=C(/[C@]4([C@H](C(=O)O[C@H](C2)C3)C=C(C)C(=O)C4)O)\C)C[C@@H]([C@@H]1C)O)C InChI=1S/C41H62O11/c1-10-22(2)38-27(7)33(43)20-40(52-38)19-30-17-29(51-40)15-14-24(4)37(50-35-18-34(47-9)36(44)28(8)48-35)23(3)12-11-13-26(6)41(46)21-32(42)25(5)16-31(41)39(45)49-30/h11-14,16,22-23,27-31,33-38,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+, 730.43 BXGC0050297 Garcinialiptone D C38H50O6 BZLTYFKCXDZVOR-YPSKTYFSSA-N CC(=CC[C@]12C[C@@H](C[C@H](C(=C)C)CCC(=C)C)C([C@@](C2=O)(C(=O)C(=C1O)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)(C)C)C InChI=1S/C38H50O6/c1-22(2)11-13-26(25(7)8)19-28-21-37(18-17-24(5)6)33(42)29(15-12-23(3)4)34(43)38(35(37)44,36(28,9)10)32(41)27-14-16-30(39)31(40)20-27/h12,14,16-17,20,26,28,39-40,42H,1,7,11,13,15,18-19,21H2,2-6,8-10H3/t26-,28-,37+,38-/m1/s1 602.36 46209780 CHEMBL1098254 BXGC0050298 n.a C33H50N2O5 GUUOPEQXERDNAR-JPIIVXGTSA-N O=C(/C(=C/OC(C)(C)C)/[C@H]1C[C@H]2N(C[C@@H]1C(C(C)(C)C)(C)C)CC[C@]12C(=Nc2c1c(O)ccc2)O)OC(C)(C)C InChI=1S/C33H50N2O5/c1-29(2,3)32(10,11)22-18-35-16-15-33(26-23(34-28(33)38)13-12-14-24(26)36)25(35)17-20(22)21(19-39-30(4,5)6)27(37)40-31(7,8)9/h12-14,19-20,22,25,36H,15-18H2,1-11H3,(H,34,38)/b21-19+/t20-,22+,25-,33-/m1/s1 554.37 BXGC0050299 n.a C15H26O BAQRIYKLDIPFQB-ZNMIVQPWSA-N CC(=CCC[C@]1(C)O[C@]2(C)CC[C@H]1CC2)C InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3/t13-,14+,15-/m0/s1 222.2 BXGC0050300 N-cis-Paprazine C17H17NO3 RXGUTQNKCXHALN-YHYXMXQVSA-N Oc1ccc(cc1)CCN=C(/C=C\c1ccc(cc1)O)O InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5- (Z)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 283.12 13939145 CHEMBL2392475 BXGC0050301 [(9R,10R)-10-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] (E)-2-Methylbut-2-Enoate C21H22O7 XGPBRZDOJDLKOT-CCGSVPMNSA-N C/C=C(/C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m1/s1 [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate 386.14 10023029 CHEMBL72191 BXGC0050302 Agecorynin D C19H18O9 OTWKVRZZHQYZMC-UHFFFAOYSA-N COc1cc(c(cc1O)O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC InChI=1S/C19H18O9/c1-24-13-5-8(9(20)6-10(13)21)12-7-11(22)14-15(23)17(25-2)19(27-4)18(26-3)16(14)28-12/h5-7,20-21,23H,1-4H3 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one 390.1 14162688 BXGC0050303 Corydaline C22H27NO4 VRSRXLJTYQVOHC-YEJXKQKISA-N COc1cc2CCN3[C@@H](c2cc1OC)[C@@H](C)c1c(C3)c(OC)c(cc1)OC InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline 369.19 101301 CHEMBL2165401 BXGC0050304 n.a C59H84N2O18 OQNQMFPVIHVYHE-ZTISBUHDSA-N O[C@@H]1CC(=O)CCCC(=O)CC(=O)O[C@H]([C@H](C[C@H]([C@@H](CC(=O)c2ccncc2)O)C)C)[C@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C[C@@H]([C@@H]([C@@H](CC(=O)C[C@H](C[C@H](C1)O)O)O)CC(=O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)N)O InChI=1S/C59H84N2O18/c1-36-18-15-13-11-9-7-5-6-8-10-12-14-16-21-47(78-59-57(76)55(60)56(75)39(4)77-59)33-52(71)48(34-53(72)73)51(70)31-46(67)30-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)32-54(74)79-58(36)38(3)26-37(2)49(68)35-50(69)40-22-24-61-25-23 1108.57 BXGC0050305 24-Methylenecycloartanone C31H50O AEAWOMODYBIREN-UHFFFAOYSA-N C=C(C(C)C)CCC(C1CCC2(C1(C)CCC13C2CCC2C3(C1)CCC(=O)C2(C)C)C)C InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3 438.39 634880 BXGC0050306 n.a C22H22O11 FHFSSMDJUNVMNY-UDEBZQQRSA-N OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cccc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-3-2-4-10(24)5-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1 462.12 BXGC0050307 (E),(Z)-pseudoionone C13H22O HBZBROBMQHJIBO-KOOBJXAQSA-N CC(CCC/C(=C/C=C/C(=O)C)/C)C InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6,9-11H,5,7-8H2,1-4H3/b10-6+,12-9+ (3E,5E)-6,10-dimethylundeca-3,5-dien-2-one 194.17 14619638 BXGC0050308 Indicumenone C15H24O3 PJTUFUCFUDAEPU-YYTFBVJBSA-N CC1=CC[C@@H](CC1=O)[C@@](C/C=C/C(O)(C)C)(O)C InChI=1S/C15H24O3/c1-11-6-7-12(10-13(11)16)15(4,18)9-5-8-14(2,3)17/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15+/m0/s1 (5S)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one 252.17 46173956 BXGC0050309 Cycloisolongifolene, 8,9-dehydro- C15H22 KRRPIPKRJIIGHL-UHFFFAOYSA-N CC1(C)CC=CC23C41CC(CC24)C3(C)C InChI=1S/C15H22/c1-12(2)6-5-7-14-11-8-10(13(14,3)4)9-15(11,12)14/h5,7,10-11H,6,8-9H2,1-4H3 202.17 594593 BXGC0050310 Tridecene C13H26 VQOXUMQBYILCKR-WFVSFCRTSA-N CCCCCCCCCCCC(=C)[2H] InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3/i3D 2-deuteriotridec-1-ene 182.2 10821329 BXGC0050311 n.a C19H23NO2 LAXFAGHIJVQGNK-LJQANCHMSA-N C=CC([C@@]1(CC=C(C)C)C(=Nc2c(C1=O)cccc2)O)(C)C InChI=1S/C19H23NO2/c1-6-18(4,5)19(12-11-13(2)3)16(21)14-9-7-8-10-15(14)20-17(19)22/h6-11H,1,12H2,2-5H3,(H,20,22)/t19-/m1/s1 297.17 BXGC0050312 n.a C22H22O12 CQLRUIIRRZYHHS-LFXZADKFSA-O [OH2+]C[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/p+1/t14-,16-,18+,19-,22+/m1/s1 479.12 BXGC0050313 daphnetin C9H6O4 YBGKGTOOPNQOKH-UHFFFAOYSA-N O=c1cc(O)c2c(o1)c(O)ccc2 InChI=1S/C9H6O4/c10-6-3-1-2-5-7(11)4-8(12)13-9(5)6/h1-4,10-11H 4,8-dihydroxychromen-2-one 178.03 54719604 BXGC0050314 2-METHOXY-1,3-DIOXOLANE C4H8O3 VRAYTNFBRROPJU-UHFFFAOYSA-N COC1OCCO1 InChI=1S/C4H8O3/c1-5-4-6-2-3-7-4/h4H,2-3H2,1H3 2-methoxy-1,3-dioxolane 104.05 29744 BXGC0050315 21-Hydroxy-30-norhopan-22-one C29H48O2 VRAGAYVLFJOKAS-NJMBWWLJSA-N CC(=O)[C@@]1(O)CCC2([C@H]1CCC1([C@@H]2CCC2[C@@]1(C)CCC1[C@]2(C)CCCC1(C)C)C)C InChI=1S/C29H48O2/c1-19(30)29(31)18-17-26(5)22-10-9-21-25(4)14-8-13-24(2,3)20(25)11-15-27(21,6)28(22,7)16-12-23(26)29/h20-23,31H,8-18H2,1-7H3/t20?,21?,22-,23-,25+,26?,27-,28?,29+/m1/s1 1-[(3R,3aR,5bR,11aS,13aR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone 428.37 5318299 BXGC0050316 pseudosemiglabrin C23H20O6 XTIQPKJOGKMOSY-KSEOMHKRSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](OC1(C)C)Oc1c2c2oc(cc(=O)c2cc1)c1ccccc1 InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21+,22+/m0/s1 392.13 156341 CHEMBL376949 BXGC0050317 Acetoxolone C32H48O5 FTQDJVZNPJRVPG-XWEVEMRCSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 512.35 94320 50188385 CHEMBL207413 BXGC0050318 S-allylcysteine C6H11NO2S ZFAHNWWNDFHPOH-YFKPBYRVSA-N N[C@H](C(=O)O)CSCC=C InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1 (2R)-2-azaniumyl-3-prop-2-enylsulfanylpropanoate 161.05 9793905 CHEMBL2048654 BXGC0050319 n.a C44H58N2O18 LQIRTDPVBLPFPL-WOTQVPQLSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@@H]([C@@H]2C=C)CCN2CCc3c([C@@H]2C[C@@H]2[C@H](C=C)[C@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[nH]c2c3cccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H58N2O18/c1-5-20-22(26(39(55)57-3)18-59-41(20)63-43-37(53)35(51)33(49)30(16-47)61-43)11-13-46-14-12-24-23-9-7-8-10-28(23)45-32(24)29(46)15-25-21(6-2)42(60-19-27(25)40(56)58-4)64-44-38(54)36(52)34(50)31(17-48)62-44/h5-10,18-22,25,29-31,33-38,41 902.37 BXGC0050320 alpha-Gurjunene C15H24 SPCXZDDGSGTVAW-XIDUGBJDSA-N C[C@@H]1CC[C@@H]2[C@H](C3=C(CC[C@H]13)C)C2(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1 (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene 204.19 15560276 BXGC0050321 Morindin C26H28O14 UVLAQGRQOILFBG-UHCLWRNRSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)C InChI=1S/C26H28O14/c1-8-2-3-9-14(16(8)28)17(29)10-4-5-12(20(32)15(10)18(9)30)39-26-24(36)22(34)21(33)13(40-26)7-38-25-23(35)19(31)11(27)6-37-25/h2-5,11,13,19,21-28,31-36H,6-7H2,1H3/t11-,13-,19+,21-,22+,23-,24-,25+,26-/m1/s1 1,5-dihydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione 564.15 151621 BXGC0050322 n.a C19H22O4 UJHAKGDWVZIMIT-PKPRIEKHSA-N OCC[C@@H](OC(=O)C=C(C)C)/C=C/C=C/C#CC#C/C=C\CO InChI=1S/C19H22O4/c1-17(2)16-19(22)23-18(13-15-21)12-10-8-6-4-3-5-7-9-11-14-20/h6,8-12,16,18,20-21H,13-15H2,1-2H3/b8-6+,11-9-,12-10+/t18-/m0/s1 314.15 BXGC0050323 .alpha.-Cyperene C15H24 RTBLDXVIGWSICW-SLEUVZQESA-N CC1=C2C[C@H]3C([C@]2(CC1)[C@@H](C)CC3)(C)C InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3/t11-,12-,15+/m0/s1 204.19 91750213 BXGC0050324 Idronoxil C15H12O3 ZZUBHVMHNVYXRR-UHFFFAOYSA-N Oc1ccc(cc1)C1=Cc2c(OC1)cc(cc2)O InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2 3-(4-hydroxyphenyl)-2H-chromen-7-ol 240.08 219100 DB04915 50419932 CHEMBL1957038 BXGC0050325 (3R)-3alpha-Methyl-4alpha-[(S)-alpha-(7-methoxy-1,3-benzodioxole-5-yl)-3,4,5-trimethoxybenzyl]tetrahydrofuran-2-one C23H26O8 BKBNELRCROXDSH-URFZZILJSA-N COc1cc(cc(c1OC)OC)[C@H]([C@@H]1COC(=O)[C@@H]1C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C23H26O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,12,15,20H,10-11H2,1-5H3/t12-,15-,20+/m1/s1 (3R,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one 430.16 57522109 BXGC0050326 cowanol C29H34O7 BXFCPUCGPCDZKT-XXGRXQMWSA-N OC/C(=C\Cc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1C/C=C(/CCC=C(C)C)\C)OC)O)/C InChI=1S/C29H34O7/c1-16(2)7-6-8-17(3)9-12-20-25-23(14-22(32)29(20)35-5)36-24-13-21(31)19(11-10-18(4)15-30)27(33)26(24)28(25)34/h7,9-10,13-14,30-33H,6,8,11-12,15H2,1-5H3/b17-9+,18-10- 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one 494.23 10480887 CHEMBL463408 BXGC0050327 Deacetyl oleandrin C30H46O8 ROKXRURUBUVHBD-XWHZSANESA-N COC1C[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)OC([C@H]1O)C InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-20(28)8-10-29(3)26(17-11-24(32)36-15-17)22(31)14-30(21,29)34/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16?,18-,19+,20?,21?,22+,23?,25-,26+,27-,28+,29-,30+/m1/s1 3-[(3S,5R,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 37401 BXGC0050328 Moracin V C19H18O6 MVSILSXKBJYENB-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)OC(C(C1O)O)(C)C InChI=1S/C19H18O6/c1-19(2)18(23)17(22)13-5-10-6-14(24-15(10)8-16(13)25-19)9-3-11(20)7-12(21)4-9/h3-8,17-18,20-23H,1-2H3 2-(3,5-dihydroxyphenyl)-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromene-5,6-diol 342.11 75163107 CHEMBL3397402 BXGC0050329 3-Epicorosolic Acid Methyl Ester C31H50O4 BRZWXKGDPAZBLF-ZLSCOBDWSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@H](C1(C)C)O)O)C)C InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22+,23-,24+,25-,28+,29-,30-,31+/m1/s1 methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 486.37 21672621 50307106 CHEMBL604538 BXGC0050330 n.a C24H40N2 BUIVDTLPPVBRTG-NKNFASSNSA-N CN([C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](NC2)C)C)C1)C)C InChI=1S/C24H40N2/c1-16-19-6-7-21-23(3)11-8-17-14-18(26(4)5)9-12-22(17,2)20(23)10-13-24(19,21)15-25-16/h8,16,18-21,25H,6-7,9-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23+,24-/m0/s1 356.32 BXGC0050331 beta-Sinensal C15H22O NOPLRNXKHZRXHT-YFVJMOTDSA-N C=CC(=C)CC/C=C(/CC/C=C(/C=O)\C)\C InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+ (2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal 218.17 5281535 BXGC0050332 Robinetin C15H10O7 SOEDEYVDCDYMMH-UHFFFAOYSA-N Oc1ccc2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 302.04 5281692 50033767 CHEMBL170405 BXGC0050333 4,4,8-Trimethyl-3beta,7alpha,23-trihydroxy-chola-14,24-dien-21-oic acid-21,23-lactone C30H46O4 NEUAXOSRKFYLRB-WRJSXKEZSA-N CC(=CC1OC(=O)C(C1)C1CC=C2C1(C)CCC1C2(C)C(O)CC2C1(C)CC[C@@H](C2(C)C)O)C InChI=1S/C30H46O4/c1-17(2)14-18-15-19(26(33)34-18)20-8-9-21-28(20,5)12-10-22-29(6)13-11-24(31)27(3,4)23(29)16-25(32)30(21,22)7/h9,14,18-20,22-25,31-32H,8,10-13,15-16H2,1-7H3/t18?,19?,20?,22?,23?,24-,25?,28?,29?,30?/m0/s1 3-[(3S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one 470.34 5322114 BXGC0050334 bakkenolide A C15H22O2 OVXAYHNZXBOVPV-QMGNLALYSA-N C[C@H]1CCC[C@H]2[C@]1(C)C[C@@]1(C2)C(=O)OCC1=C InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1 (2R,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one 234.16 442173 BXGC0050335 S-Ruscogenin C27H42O4 QMQIQBOGXYYATH-JZAGGSFNSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1 430.31 12315113 BXGC0050336 Spinasteryl glucoside C35H58O6 ITYGLICZKGWOPA-FDZHQVDOSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35 (2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 574.42 12960505 BXGC0050337 Caryophyllene oxide C15H24O NVEQFIOZRFFVFW-SFDCQRBFSA-N C=C1CC[C@@H]2O[C@@]2(CC[C@@H]2[C@H]1CC2(C)C)C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1 220.18 6604672 CHEMBL1513806 BXGC0050338 n.a C46H66O7 SRNKKOVWBXYHTK-CMSXQTDFSA-N CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O InChI=1S/C46H66O7/c1-11-12-13-24-41(50)52-32-36(25-26-40-42(5,6)27-37(47)29-44(40,9)51)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)39(49)31-46-43(7,8)28-38(48)30-45(46,10)53-46/h14-23,25,37-38,47-48,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18 730.48 BXGC0050339 (?)-Futokadsurin A C21H26O5 YPQNDHHCUQGPFN-WGOZBUGNSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13-,20+,21-/m1/s1 4-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 358.18 93061877 CHEMBL4218532 BXGC0050340 n.a C15H21BrO3 CDQFURANXHAJLL-SMUGRMHISA-N C#C/C=C/C[C@H]([C@H]1C[C@@H]([C@@H](O1)C[C@H]1O[C@@H]1CC)Br)O InChI=1S/C15H21BrO3/c1-3-5-6-7-11(17)14-8-10(16)13(19-14)9-15-12(4-2)18-15/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5+/t10-,11+,12+,13-,14+,15+/m0/s1 328.07 BXGC0050341 7-O-Methyl isomucronulatol C18H20O5 BLHQCBJSTMDZQA-UHFFFAOYSA-N COc1ccc2c(c1)OCC(C2)c1ccc(c(c1O)OC)OC InChI=1S/C18H20O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9,12,19H,8,10H2,1-3H3 2,3-dimethoxy-6-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)phenol 316.13 5319689 BXGC0050342 esculentoside G C48H74O21 DDDHUKSRQZZNCR-UHFFFAOYSA-N OCC1OC(OC2COC(C(C2O)O)OC2C(O)CC3(C(C2(C)CO)CCC2(C3=CC=C3C2(C)CCC2(C3CC(C)(CC2)C(=O)OC)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1O)O)O InChI=1S/C48H74O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7-8,22-27,29 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2,4a-dic 986.47 3083377 BXGC0050343 cedrene C15H24 IRAQOCYXUMOFCW-UKTARXLSSA-N CC1=CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15-/m1/s1 204.19 10878276 BXGC0050344 n.a C16H14O10 OEMGXTOORNZOFO-ZETCQYMHSA-N COc1c(O)cc(c(c1O)O)[C@@H]1CC(=O)c2c(O1)c(O)c(c(c2O)O)O InChI=1S/C16H14O10/c1-25-15-6(18)2-4(9(19)13(15)23)7-3-5(17)8-10(20)11(21)12(22)14(24)16(8)26-7/h2,7,18-24H,3H2,1H3/t7-/m0/s1 366.06 BXGC0050345 Isonormangostin C23H24O6 NAONXHGSDQDBNY-UHFFFAOYSA-N Oc1cc2oc3cc(O)c4c(c3c(=O)c2c2c1OC(C)(C)CC2)OC(CC4)(C)C InChI=1S/C23H24O6/c1-22(2)8-6-12-17-15(10-14(25)20(12)28-22)27-16-9-13(24)11-5-7-23(3,4)29-21(11)18(16)19(17)26/h9-10,24-25H,5-8H2,1-4H3 396.16 91884715 BXGC0050346 n.a C54H92O23 GZYPWOGIYAIIPV-TYKJKEMDSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3C[C@H](O)[C@@H]3[C@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H] InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(2 1108.6 BXGC0050347 allose C6H12O6 WQZGKKKJIJFFOK-IVMDWMLBSA-N OC[C@H]1OC(O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 (3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 180.06 439507 DB03989 CHEMBL1222152 BXGC0050348 (+/-) CIS-GRANDMARIN C15H16O6 RRUHFAXVNXSPNG-JSGCOSHPSA-N COc1cc2OC(C)(C)[C@H]([C@H](c2c2c1ccc(=O)o2)O)O InChI=1S/C15H16O6/c1-15(2)14(18)12(17)11-9(21-15)6-8(19-3)7-4-5-10(16)20-13(7)11/h4-6,12,14,17-18H,1-3H3/t12-,14-/m0/s1 (9S,10S)-9,10-dihydroxy-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one 292.09 21574272 CHEMBL443457 BXGC0050349 (R)-21-Methyltricosanoic acid C24H48O2 ZFMBTKXCQZOFGH-HSZRJFAPSA-N CC[C@H](CCCCCCCCCCCCCCCCCCCC(=O)O)C InChI=1S/C24H48O2/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)/t23-/m1/s1 (21R)-21-methyltricosanoic acid 368.37 71367623 BXGC0050350 Isopropyl vinyl ketone C6H10O SNOYUTZWILESAI-UHFFFAOYSA-N C=CC(=O)C(C)C InChI=1S/C6H10O/c1-4-6(7)5(2)3/h4-5H,1H2,2-3H3 4-methylpent-1-en-3-one 98.07 74152 BXGC0050351 3',8-Dihydroxy-4',6,7-trimethoxyisoflavone C18H16O7 CFAKQDITHIYGEK-UHFFFAOYSA-N COc1cc2c(=O)c(coc2c(c1OC)O)c1ccc(c(c1)O)OC InChI=1S/C18H16O7/c1-22-13-5-4-9(6-12(13)19)11-8-25-17-10(15(11)20)7-14(23-2)18(24-3)16(17)21/h4-8,19,21H,1-3H3 8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one 344.09 3044875 BXGC0050352 n.a C41H46O22 MTSNLKLCIMTDRA-ZZHCYNAVSA-N OC[C@H]1O[C@H](Oc2cccc(c2O)C(=O)C[C@@H]2[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)c2cccc(c2O)O)O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H46O22/c1-4-22-38(57-15-23-37(53)55-12-11-41(22,23)54)63-40-35(62-36(52)20-8-5-9-24(45)29(20)47)34(58-18(3)44)21(28(61-40)16-56-17(2)43)13-25(46)19-7-6-10-26(30(19)48)59-39-33(51)32(50)31(49)27(14-42)60-39/h4-10,15,21-22,27-28,31-35,38-40,42,4 890.25 BXGC0050353 cytochalasin A C29H35NO5 ZMAODHOXRBLOQO-TZVKRXPSSA-N C[C@@H]1CCCC(=O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1)C InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,23+,24+,26+,27-,29-/m1/s1 477.25 5458383 BXGC0050354 Rehmannioside C C21H34O14 PKGQELPPZCMQGJ-LQPHVJJUSA-N OC[C@H]1O[C@@H](O[C@@H]2CC([C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H34O14/c1-21(30)4-8(32-19-16(28)14(26)12(24)9(5-22)33-19)7-2-3-31-18(11(7)21)35-20-17(29)15(27)13(25)10(6-23)34-20/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9+,10+,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-,21?/m0/s1 (2R,3R,4S,5R,6R)-2-[[(1S,4aR,5R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 510.19 6325883 BXGC0050355 Artemether C16H26O5 SXYIRMFQILZOAM-VFZRXWHTSA-N CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@]2([C@@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,14-,15+,16-/m1/s1 298.18 46783857 BXGC0050356 n.a C50H82O20 OLKBCWDEOWEVAU-LGSDTKNUSA-N CC[C@@H]([C@@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)O)C InChI=1S/C50H82O20/c1-8-22(3)35(53)44(61)66-32-20-64-47(43(38(32)56)69-46-42(60)39(57)36(54)24(5)65-46)68-33-16-26(52)15-25-9-10-27-28(49(25,33)7)12-13-48(6)29(27)17-30-34(48)23(4)50(62,70-30)14-11-21(2)19-63-45-41(59)40(58)37(55)31(18-51)67-45/h9,21-24,2 1002.54 BXGC0050357 n.a C15H18O8 IFJZNZBKGRGNSP-WHPHWUKISA-N OC[C@@H]1O[C@H](OC(=Cc2ccccc2)C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H18O8/c16-7-10-11(17)12(18)13(19)15(23-10)22-9(14(20)21)6-8-4-2-1-3-5-8/h1-6,10-13,15-19H,7H2,(H,20,21)/t10-,11-,12+,13+,15-/m0/s1 326.1 BXGC0050358 ethyl beta-fructopyranoside C8H16O6 SNKSMYJJYVZUMV-OOJXKGFFSA-N CCO[C@]1(CO)OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C8H16O6/c1-2-13-8(4-9)7(12)6(11)5(10)3-14-8/h5-7,9-12H,2-4H2,1H3/t5-,6-,7+,8-/m1/s1 (2R,3S,4R,5R)-2-ethoxy-2-(hydroxymethyl)oxane-3,4,5-triol 208.09 6325163 BXGC0050359 5-O-methylhirsutanonol C20H24O6 KGQIYLSVVQCRJA-INIZCTEOSA-N CO[C@H](CC(=O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O InChI=1S/C20H24O6/c1-26-16(7-3-14-5-9-18(23)20(25)11-14)12-15(21)6-2-13-4-8-17(22)19(24)10-13/h4-5,8-11,16,22-25H,2-3,6-7,12H2,1H3/t16-/m0/s1 (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one 360.16 11660490 BXGC0050360 5-Methyl-1-heptanol C8H18O KFARNLMRENFOHE-UHFFFAOYSA-N OCCCCC(CC)C InChI=1S/C8H18O/c1-3-8(2)6-4-5-7-9/h8-9H,3-7H2,1-2H3 5-methylheptan-1-ol 130.14 138963 BXGC0050361 6,8-Di(Gamma,Gamma-Dimethylallyl)-4',7-Dihydroxyflavanone C25H28O4 MLXUEMGNSDHQTJ-QHCPKHFHSA-N CC(=CCc1c2O[C@@H](CC(=O)c2cc(c1O)CC=C(C)C)c1ccc(cc1)O)C InChI=1S/C25H28O4/c1-15(2)5-7-18-13-21-22(27)14-23(17-8-10-19(26)11-9-17)29-25(21)20(24(18)28)12-6-16(3)4/h5-6,8-11,13,23,26,28H,7,12,14H2,1-4H3/t23-/m0/s1 (2S)-7-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 392.2 45267937 CHEMBL560504 BXGC0050362 n.a C24H34O5 FMTLOAVOGWSPEF-GRQNNGIOSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@]1(O)CC[C@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,21-,22+,23-,24+/m1/s1 402.24 BXGC0050363 2-(2-Azepan-1-yl-2-oxoethyl)-1-hydroxy-1-phenyl-octahydro-pyrido[1,2-a]azepin-4-one C24H34N2O3 NQXMOUJMVXDKFM-UHFFFAOYSA-N O=C(N1CCCCCC1)CC1CC(=O)N2C(C1(O)c1ccccc1)CCCCC2 InChI=1S/C24H34N2O3/c27-22(25-14-8-1-2-9-15-25)17-20-18-23(28)26-16-10-4-7-13-21(26)24(20,29)19-11-5-3-6-12-19/h3,5-6,11-12,20-21,29H,1-2,4,7-10,13-18H2 2-[2-(azepan-1-yl)-2-oxoethyl]-1-hydroxy-1-phenyl-2,3,6,7,8,9,10,10a-octahydropyrido[1,2-a]azepin-4-one 398.26 544209 BXGC0050364 (20S)-3beta-[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy]-20,29-dihydroxydammara-24-ene-21-oic acid 2-O-(beta-D-glucopyranosyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl ester C65H108O32 RGEPYBHMMWZFQV-FDHXRQGOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H] InChI=1S/C65H108O32/c1-25(2)10-9-16-65(85,60(84)97-58-52(95-57-50(83)45(78)40(73)31(20-66)90-57)46(79)41(74)33(92-58)23-87-54-48(81)43(76)37(70)26(3)88-54)29-13-18-63(7)28(29)11-12-35-61(5)17-15-36(62(6,24-68)34(61)14-19-64(35,63)8)93-59-53(96-56-49(82)44 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (2S)-2-hydroxy-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydro 1400.68 46845013 BXGC0050365 n.a C15H12O8 UXUYQHIDPOAGAW-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)Oc1c(C)ccc(c1O)C(=O)O InChI=1S/C15H12O8/c1-6-2-3-8(14(20)21)11(18)13(6)23-15(22)7-4-9(16)12(19)10(17)5-7/h2-5,16-19H,1H3,(H,20,21) 320.05 BXGC0050366 Meliatoosenin G C31H40O11 BDDJYJXRSCPZJV-WYNFRJGRSA-N CO[C@@H]1OC[C@@]23[C@H]([C@@]1(C)[C@H](OC(=O)C)C[C@@H]2O)C[C@H]([C@@]1([C@@H]3C(=O)[C@H](OC(=O)C)[C@@]2([C@H]1C(=O)C[C@H]2c1ccoc1)C)C)O InChI=1S/C31H40O11/c1-14(32)41-22-11-21(36)31-13-40-27(38-6)29(22,4)19(31)10-20(35)30(5)24-18(34)9-17(16-7-8-39-12-16)28(24,3)26(42-15(2)33)23(37)25(30)31/h7-8,12,17,19-22,24-27,35-36H,9-11,13H2,1-6H3/t17-,19-,20+,21-,22+,24+,25-,26-,27+,28-,29-,30-,31+/m 588.26 101562402 BXGC0050367 n.a C22H30O6 RRXAEZZJPPNOCX-UWTJHCRBSA-N CC(=O)O[C@H]1/C(=C/CC[C@@](C)(O)/C=C/C[C@]2([C@H](C[C@H]3[C@H]1OC(=O)C3=C)O2)C)/C InChI=1S/C22H30O6/c1-13-8-6-9-21(4,25)10-7-11-22(5)17(28-22)12-16-14(2)20(24)27-19(16)18(13)26-15(3)23/h7-8,10,16-19,25H,2,6,9,11-12H2,1,3-5H3/b10-7+,13-8+/t16-,17+,18+,19-,21-,22+/m1/s1 390.2 BXGC0050368 Phellamurin C26H30O11 GRDZTDZJQRPNCN-BFVWPKSYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)O[C@H]([C@H](C3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24+,26-/m1/s1 (2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 518.18 7163183 BXGC0050369 2-Cyclohexene-1,4-dione C6H6O2 GPMMYQITJVUZAT-UHFFFAOYSA-N O=C1CCC(=O)C=C1 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-2H,3-4H2 cyclohex-2-ene-1,4-dione 110.04 138275 BXGC0050370 Secoswartzianin B C16H24O3 VYLMIBLQFMHGPL-MEDUHNTESA-N COC(=O)CC1=C(CC(C[C@@H]2[C@@]1(C)C2)(C)C)C(=O)C InChI=1S/C16H24O3/c1-10(17)12-9-15(2,3)7-11-8-16(11,4)13(12)6-14(18)19-5/h11H,6-9H2,1-5H3/t11-,16+/m0/s1 methyl 2-[(1S,7R)-5-acetyl-3,3,7-trimethyl-6-bicyclo[5.1.0]oct-5-enyl]acetate 264.17 10468009 CHEMBL451650 BXGC0050371 n.a C19H18O3 DWDNWIHNVFOKPV-ONEGZZNKSA-N C=CCc1cc(ccc1O)c1cc(C/C=C/C=O)ccc1O InChI=1S/C19H18O3/c1-2-5-16-13-15(8-10-18(16)21)17-12-14(6-3-4-11-20)7-9-19(17)22/h2-4,7-13,21-22H,1,5-6H2/b4-3+ 294.13 BXGC0050372 Picrasinoside G C28H44O12 NHIZFLSBBFUPBP-QQHONTTHSA-N OC[C@H]1O[C@@H](OC2OC3C[C@H]4[C@H](C)C=C(C(=O)C4([C@@H]4C3(C(C2)[C@](C)(O)[C@@H]([C@H]4O)OC)C)C)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H44O12/c1-11-7-13(36-5)23(34)26(2)12(11)8-16-27(3)15(28(4,35)24(37-6)21(33)22(26)27)9-17(39-16)40-25-20(32)19(31)18(30)14(10-29)38-25/h7,11-12,14-22,24-25,29-33,35H,8-10H2,1-6H3/t11-,12+,14-,15?,16?,17?,18-,19+,20-,21+,22-,24-,25+,26?,27?,28+/ 572.28 11757788 BXGC0050373 n.a C32H38O14 AAWMOJABZCHOIO-JKEDJMADSA-N O=C1C[C@H](C)OC(=O)C[C@H](C)OC(=O)c2c(O)cc(cc2C[C@H](OC(=O)c2c(C[C@@H](OC(=O)C[C@H](O1)C)C)cc(O)cc2O)C)O InChI=1S/C32H38O14/c1-15-6-20-11-22(33)13-24(35)29(20)31(40)45-16(2)7-21-12-23(34)14-25(36)30(21)32(41)46-19(5)10-28(39)44-18(4)9-27(38)43-17(3)8-26(37)42-15/h11-19,33-36H,6-10H2,1-5H3/t15-,16+,17+,18-,19-/m0/s1 646.23 BXGC0050374 meranzin hydrate C15H18O5 KGGUASRIGLRPAX-LBPRGKRZSA-N COc1ccc2c(c1C[C@@H](C(O)(C)C)O)oc(=O)cc2 InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m0/s1 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one 278.12 821434 BXGC0050375 neouralenol C20H18O7 XHGNOEWBXVPYDM-UHFFFAOYSA-N CC(=CCOc1cc(ccc1O)c1oc2cc(O)c(cc2c(=O)c1O)O)C InChI=1S/C20H18O7/c1-10(2)5-6-26-17-7-11(3-4-13(17)21)20-19(25)18(24)12-8-14(22)15(23)9-16(12)27-20/h3-5,7-9,21-23,25H,6H2,1-2H3 3,6,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enoxy)phenyl]chromen-4-one 370.11 5487011 BXGC0050376 gambogic acid C38H44O8 GEZHEQNLKAOMCA-JDDSCDDDSA-N CC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC(C4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27?,36-,37+,38- 628.3 11599836 CHEMBL265955 BXGC0050377 rubrisandrin A C22H28O6 YTAKUZMOQQARQX-NEPJUHHUSA-N COc1cc2C[C@H](C)[C@H](C)Cc3c(c2c(c1OC)O)c(OC)c(c(c3)O)OC InChI=1S/C22H28O6/c1-11-7-13-9-15(23)20(26-4)22(28-6)18(13)17-14(8-12(11)2)10-16(25-3)21(27-5)19(17)24/h9-12,23-24H,7-8H2,1-6H3/t11-,12+/m1/s1 388.19 16099402 CHEMBL1080600 BXGC0050378 Homospermidine C8H21N3 UODZHRGDSPLRMD-UHFFFAOYSA-Q [NH3+]CCCC[NH2+]CCCC[NH3+] InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 bis(4-azaniumylbutyl)azanium 162.2 25245489 BXGC0050379 isoborneol C10H18O DTGKSKDOIYIVQL-HHCGNCNQSA-N O[C@H]1C[C@@H]2C(C1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10?/m1/s1 (1R,3S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 44630107 BXGC0050380 Plantainoside B C23H26O11 BBKABLKRAVQMPE-FOXCETOMSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C23H26O11/c24-11-18-20(30)21(31)22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1 [(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 478.15 9847922 BXGC0050381 n.a C35H54O7 ZEKSGJIGZCPSAN-JSRSZPHRSA-N C[C@@H](CO[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C(=C/CCC1=CC[C@H](C[C@@H]1O)C(=C)C)/C)CCCC1=CC[C@@H](CC1)C(=C)C InChI=1S/C35H54O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29-33,35-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27+,29-,30+,31+,32-,33+,35+/m1/s 586.39 BXGC0050382 L-754394 C38H47N5O5 UBUFVRJUGFJQSI-PPJSLLJVSA-N O[C@@H](C[C@H](C(=N[C@@H]1[C@H](O)Cc2c1cccc2)O)Cc1ccccc1)CN1CCN(C[C@H]1C(=NC(C)(C)C)O)Cc1cnc2c(c1)cco2 InChI=1S/C38H47N5O5/c1-38(2,3)41-36(47)32-24-42(22-26-18-28-13-16-48-37(28)39-21-26)14-15-43(32)23-30(44)19-29(17-25-9-5-4-6-10-25)35(46)40-34-31-12-8-7-11-27(31)20-33(34)45/h4-13,16,18,21,29-30,32-34,44-45H,14-15,17,19-20,22-24H2,1-3H3,(H,40,46)(H,41,47) (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide 653.36 5481990 50408997 CHEMBL2062137 BXGC0050383 Allogambogic acid C38H44O8 XTVYWYLMVSZOSU-LPYMAVHISA-N CC(=CCc1c2OC34C5(C/C=C(/C(=O)O)\C)OC(C4CC(C5=O)C=C3C(=O)c2c2c(c1O)C=CC(O2)(C)CCC=C(C)C)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-25-29(39)24(12-11-21(3)4)32-28(31(25)44-36)30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,38(26,27)45-32)17-13-22(5)34(42)43/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+ 628.3 6444544 BXGC0050384 n.a C22H22O11 VPICLFKCJJTYGG-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-10-5-12(25)18-13(26)7-14(31-16(18)6-10)9-2-3-11(24)15(4-9)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one 462.12 10479460 BXGC0050385 3-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-5,6,7-Trimethoxychromen-4-One C19H18O8 UEPKLBOJSLVOIP-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1OC)OC)O InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-16(22)15(21)14-12(27-17)8-13(24-2)18(25-3)19(14)26-4/h5-8,20,22H,1-4H3 3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxychromen-4-one 374.1 275525 CHEMBL78167 BXGC0050386 6-Demethoxy-4'-methoxylcapillarisin C16H12O6 WSSUZYJTLRZPRW-UHFFFAOYSA-N COc1ccc(cc1)Oc1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C16H12O6/c1-20-10-2-4-11(5-3-10)21-15-8-13(19)16-12(18)6-9(17)7-14(16)22-15/h2-8,17-18H,1H3 5,7-dihydroxy-2-(4-methoxyphenoxy)chromen-4-one 300.06 5316512 BXGC0050387 n.a C8H16O6 SQYIWHJCOMWKNU-HNEXDWKRSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)OC)OC InChI=1S/C8H16O6/c1-12-6-5(10)4(3-9)14-8(11)7(6)13-2/h4-11H,3H2,1-2H3/t4-,5+,6+,7-,8+/m1/s1 208.09 BXGC0050388 Cryptolepinone C16H12N2O RSDQEJTWGFZASQ-UHFFFAOYSA-N O=c1c2ccccc2n(c2c1[nH]c1c2cccc1)C InChI=1S/C16H12N2O/c1-18-13-9-5-3-7-11(13)16(19)14-15(18)10-6-2-4-8-12(10)17-14/h2-9,17H,1H3 5-methyl-10H-indolo[3,2-b]quinolin-11-one 248.09 178034 BXGC0050389 n.a C34H26O22 NLDMNSXOCDLTTB-NEVBXHALSA-N O[C@@H]1[C@H](O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27+,28+,29+,34-/m1/s1 786.09 BXGC0050390 (5S,6R)-beta-carotene 5,6-epoxide C40H56O RVCRIPILOFSMFG-MLLMWRMGSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]2(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39 (1S,6R)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane 552.43 9548874 BXGC0050391 Isohomoarbutin C13H18O7 XHEKEYHCIIMZRR-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H18O7/c1-6-4-7(15)2-3-8(6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methylphenoxy)oxane-3,4,5-triol 286.11 5318573 BXGC0050392 gamma-glutamyl-S-allylmercaptocysteine C11H18N2O5S2 VTEHWEWRSAXLHY-YUMQZZPRSA-N C=CCSSC[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O InChI=1S/C11H18N2O5S2/c1-2-5-19-20-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 (2S)-2-amino-5-[[(1R)-1-carboxy-2-(prop-2-enyldisulfanyl)ethyl]amino]-5-oxopentanoic acid 322.07 101630431 BXGC0050393 (2S)-Eriodictyol-5-O-beta-D-glucopyranoside C21H22O11 DMUFTHUNUKRXSC-ITSUVCJSSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](O3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-5,13,16,18-25,27-29H,6-7H2/t13-,16+,18+,19-,20+,21+/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 101844291 BXGC0050394 Teuquadrin B C22H26O7 JDOMQBSSCDNCMN-MTAHLPAHSA-N CC(=O)OCC12C3OC(=O)C1CCC[C@@H]2C1(C(C3)C)CC(OC1=O)c1cocc1 InChI=1S/C22H26O7/c1-12-8-18-22(11-27-13(2)23)15(19(24)29-18)4-3-5-17(22)21(12)9-16(28-20(21)25)14-6-7-26-10-14/h6-7,10,12,15-18H,3-5,8-9,11H2,1-2H3/t12?,15?,16?,17-,18?,21?,22?/m1/s1 402.17 5321899 BXGC0050395 2-[(2S)-7-Oxo-2,3-Dihydrofuro[3,2-G]Chromen-2-Yl]Propan-2-Yl (E)-2-Methylbut-2-Enoate C19H20O5 HHNCJFKRMZDTHW-WQRDJFRPSA-N C/C=C(/C(=O)OC([C@H]1Oc2c(C1)cc1c(c2)oc(=O)cc1)(C)C)\C InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate 328.13 906525 CHEMBL1443379 BXGC0050396 Demethylcaesaldekarin C C20H28O4 SWWBGUDLCYBCKU-FBZMMNSESA-N OC(=O)[C@@]1(C)CCC[C@]2([C@@]1(O)CC[C@@H]1[C@@H]2Cc2c([C@@H]1C)cco2)C InChI=1S/C20H28O4/c1-12-13-5-9-20(23)18(2,7-4-8-19(20,3)17(21)22)15(13)11-16-14(12)6-10-24-16/h6,10,12-13,15,23H,4-5,7-9,11H2,1-3H3,(H,21,22)/t12-,13+,15+,18-,19-,20+/m1/s1 (4S,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 332.2 10568581 BXGC0050397 (S)-4-Nonanolide C9H16O2 OALYTRUKMRCXNH-QMMMGPOBSA-N CCCCC[C@H]1CCC(=O)O1 InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m0/s1 (5S)-5-pentyloxolan-2-one 156.12 441574 BXGC0050398 Elongatin C22H20O7 SHCMKWXVHLOSIU-UHFFFAOYSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)OC InChI=1S/C22H20O7/c1-22(2)6-5-11-16(29-22)9-18-19(20(11)24)21(25)13(10-28-18)12-7-17(27-4)14(23)8-15(12)26-3/h5-10,23-24H,1-4H3 5-hydroxy-7-(4-hydroxy-2,5-dimethoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 396.12 14057021 BXGC0050399 umuhengerin C20H20O8 QULPQWKDDOBIOC-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)OC InChI=1S/C20H20O8/c1-23-14-6-10(7-15(24-2)19(14)26-4)12-8-11(21)17-13(28-12)9-16(25-3)20(27-5)18(17)22/h6-9,22H,1-5H3 5-hydroxy-6,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 388.12 73648 CHEMBL485823 BXGC0050400 Vaccaroid A C54H86O25 IVOKGTCMOJXNCF-FHEJOWGISA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)C(=O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([ InChI=1S/C54H86O25/c1-49(2)13-15-54(16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(58)53(6,47(69)70)29(50)9-12-52(28,51)5)48(71)79-45-40(68)41(77-43-38(66)35(63)31(59)24(18-55)73-43)34(62)27(76-45)21-72-46-42(37(65)33(61)26(20-57)75-46)78-44-39(67)36(64)3 (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-( 1134.55 45272283 CHEMBL554779 BXGC0050401 6beta-Angeloyloxy-1alpha-hydroxy-9-oxo-10alphaH-furanoeremophilane C20H26O5 FEVYLFPXBKQRPU-YZXFFQNQSA-N C/C=C(\C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@H]2[C@@]1(C)[C@@H](C)CC[C@@H]2O)/C InChI=1S/C20H26O5/c1-6-10(2)19(23)25-18-14-11(3)9-24-17(14)16(22)15-13(21)8-7-12(4)20(15,18)5/h6,9,12-13,15,18,21H,7-8H2,1-5H3/b10-6-/t12-,13-,15-,18+,20+/m0/s1 [(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 346.18 11739482 CHEMBL458911 BXGC0050402 Isoheptyl 2-methylbutyrate C12H24O2 NSALWSUXLYVZBR-UHFFFAOYSA-N CCC(C(=O)OCCCCC(C)C)C InChI=1S/C12H24O2/c1-5-11(4)12(13)14-9-7-6-8-10(2)3/h10-11H,5-9H2,1-4H3 5-methylhexyl 2-methylbutanoate 200.18 18757719 BXGC0050403 3-O-[Alpha-L-Arabinopyranosyl(1_>6)]-2-Acetamido-2-Deoxy-Beta-D-Glucopyranosyl Echinocystic Acid C43H69NO13 LRMCXUYYLPHGOS-CJXDOCFZSA-N CC(=N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C)C)O InChI=1S/C43H69NO13/c1-21(45)44-30-33(50)32(49)25(20-55-36-34(51)31(48)24(46)19-54-36)56-35(30)57-29-12-13-40(6)26(39(29,4)5)11-14-41(7)27(40)10-9-22-23-17-38(2,3)15-16-43(23,37(52)53)28(47)18-42(22,41)8/h9,23-36,46-51H,10-20H2,1-8H3,(H,44,45)(H,52,53)/t2 (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-c 807.48 14217288 CHEMBL1765595 BXGC0050404 n.a C56H92O27 BTKYWGCMCQREJD-BNMQZSRQSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3CC[C@@]4(C(=CC[C@@H]5[C@@H]4CC[C@@]4([C@H]5C[C@H]5[C@@H]4[C@H](C)[C@](O5)(O)CC[C@H](CO[C@H]4O[C@@H](CO)[C@@H]([C@H]([C@@H]4O)O)O)C)C)C3)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O) InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-5 1196.58 BXGC0050405 n.a C28H32O17 JWCIGPTUZBZFDW-ZSYKYNOCSA-N OC[C@@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-25(20(36)17-12(33)5-10(31)6-14(17)41-24)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3/t15-,16+,18+,19+,21+,22+,23+,26+,27+,28+/m1/s1 640.16 BXGC0050406 Epivogeloside C17H24O10 RAYZRCGMIDUTKS-RJFLBQOQSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H](OC)OC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11+,12-,13+,14-,16+,17+/m1/s1 (3S,4aS,5R,6S)-5-ethenyl-3-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one 388.14 14192590 BXGC0050407 blandachromene I C18H22O3 OJIIQTGFDKFIPZ-SFHVURJKSA-N O=Cc1cc2C=C[C@](Oc2c(c1C)O)(C)CCC=C(C)C InChI=1S/C18H22O3/c1-12(2)6-5-8-18(4)9-7-14-10-15(11-19)13(3)16(20)17(14)21-18/h6-7,9-11,20H,5,8H2,1-4H3/t18-/m0/s1 (2S)-8-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde 286.16 101396971 BXGC0050408 Jubanine A C40H49N5O6 YDFMRHVTUVJMHS-XUTLUUPISA-N CCC(C1N=C(O)C2C(CCN2C(=O)C(N=C(C(N(C)C)Cc2ccccc2)O)Cc2ccccc2)Oc2cc(/C=C/N=C1O)c(OC)cc2)C InChI=1S/C40H49N5O6/c1-6-26(2)35-38(47)41-21-19-29-25-30(17-18-33(29)50-5)51-34-20-22-45(36(34)39(48)43-35)40(49)31(23-27-13-9-7-10-14-27)42-37(46)32(44(3)4)24-28-15-11-8-12-16-28/h7-19,21,25-26,31-32,34-36H,6,20,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/ 695.37 101316794 BXGC0050409 n.a C16H30O9 OUUOFMUQJUUKQQ-TXWUDHNRSA-N OC[C@H]1O[C@@H](OC[C@@]([C@@H]2CC[C@@]([C@@H](C2)O)(C)O)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H30O9/c1-15(22)4-3-8(5-10(15)18)16(2,23)7-24-14-13(21)12(20)11(19)9(6-17)25-14/h8-14,17-23H,3-7H2,1-2H3/t8-,9-,10-,11-,12+,13-,14-,15-,16+/m1/s1 366.19 BXGC0050410 n.a C10H12O5 UTXNRISXYKZJTH-MRVPVSSYSA-N OC[C@H](C(=O)c1ccc(c(c1)OC)O)O InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,11-13H,5H2,1H3/t8-/m1/s1 (2R)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one 212.07 92446370 BXGC0050411 n.a C30H53NO8 TZLFGPZAGYEXAS-IMQJRXMUSA-N OC[C@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](C(=O)C2=C(C)N([C@H](C2=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H53NO8/c1-20(25(33)24-21(2)31(4)22(3)26(24)34)17-15-13-11-9-7-5-6-8-10-12-14-16-18-38-30-29(37)28(36)27(35)23(19-32)39-30/h20,22-23,27-30,32,35-37H,5-19H2,1-4H3/t20-,22-,23+,27+,28-,29+,30+/m0/s1 555.38 BXGC0050412 n.a C36H36N2O5 SVMNNRZZJAFEJM-VSGBNLITSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@H]1N(C)CCc3c1c1Oc4cc5[C@@H](C2)N(C)CCc5cc4Oc1c(c3)OC InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m1/s1 576.26 BXGC0050413 Bufotalin C26H36O6 VOZHMAYHYHEWBW-NVOOAVKYSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 444.25 12302120 CHEMBL463064 BXGC0050414 n.a C33H36N2O9 NVDXDIYPYKVHGV-RLQUZOAZSA-N COc1ccc(cc1OC)[C@@H]1[C@@H](C(=O)N2CCC=CC2=O)[C@@H]([C@H]1C(=O)N1CCC=CC1=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C33H36N2O9/c1-40-21-13-12-19(16-22(21)41-2)27-29(32(38)34-14-8-6-10-25(34)36)28(30(27)33(39)35-15-9-7-11-26(35)37)20-17-23(42-3)31(44-5)24(18-20)43-4/h6-7,10-13,16-18,27-30H,8-9,14-15H2,1-5H3/t27-,28+,29-,30+ 604.24 BXGC0050415 n.a C50H84O28 JTFUZUKZRPQJLA-BPZJIYQZSA-N OC[C@@H]1O[C@H](OC/C(=C\CC/C(=C/CC/C(=C/O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O)/C)/C)/C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C InChI=1S/C50H84O28/c1-18(10-8-12-19(2)16-67-49-43(77-47-39(65)35(61)29(55)23(6)71-47)41(31(57)25(14-51)73-49)75-45-37(63)33(59)27(53)21(4)69-45)11-9-13-20(3)17-68-50-44(78-48-40(66)36(62)30(56)24(7)72-48)42(32(58)26(15-52)74-50)76-46-38(64)34(60)28(54)22( 1132.51 BXGC0050416 Ilekudinoside B C42H66O15 HCFFYRGPTPKLPK-IWTZTSGBSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O15/c1-19-10-15-42(36(52)57-34-29(48)26(45)25(44)21(18-43)54-34)17-16-39(5)20(32(42)41(19,7)53)8-9-23-38(4)13-12-24(37(2,3)22(38)11-14-40(23,39)6)55-35-30(49)27(46)28(47)31(56-35)33(50)51/h8,19,21-32,34-35,43-49,53H,9-18H2,1-7H3,(H,50,51)/t (2R,3R,4R,5S,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4, 810.44 44566330 CHEMBL488832 BXGC0050417 Phyllanthusiin E C13H8O8 DBBOJUGDRHJPND-UHFFFAOYSA-N OC(=O)Cc1c(=O)oc2c3c1COC(=O)c3cc(c2O)O InChI=1S/C13H8O8/c14-7-1-5-9-6(3-20-12(5)18)4(2-8(15)16)13(19)21-11(9)10(7)17/h1,14,17H,2-3H2,(H,15,16) 292.02 15742123 BXGC0050418 n.a C15H12O4 XQVRVLVORPSYNU-OOHOIJMXSA-N CC#CC#C/C=C/1\C=C[C@@]2(O1)OC=C[C@@H]2OC(=O)C InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+/t14-,15-/m0/s1 256.07 BXGC0050419 protoanemonin C5H4O2 RNYZJZKPGHQTJR-UHFFFAOYSA-N C=C1C=CC(=O)O1 InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2 5-methylidenefuran-2-one 96.02 66948 BXGC0050420 (2E,6R,7E,9E)-6-Hydroxy-N-(2-hydroxy-2-methylpropyl)-11-oxo-2,7,9-dodecatrienamide C16H25NO4 VCRNTFWOWYDPLY-BHPBWERZSA-N O[C@@H](/C=C/C=C/C(=O)C)CC/C=C/C(=NCC(O)(C)C)O InChI=1S/C16H25NO4/c1-13(18)8-4-5-9-14(19)10-6-7-11-15(20)17-12-16(2,3)21/h4-5,7-9,11,14,19,21H,6,10,12H2,1-3H3,(H,17,20)/b8-4+,9-5+,11-7+/t14-/m0/s1 (2E,6R,7E,9E)-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-11-oxododeca-2,7,9-trienamide 295.18 101357058 BXGC0050421 Cinchonain Ib C24H20O9 LKCOZWLUAKSRQM-UMAWSMADSA-N O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1 (2R,3R,10R)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one 452.11 442675 CHEMBL251476 BXGC0050422 n.a C7H15NO5 CLVUFWXGNIFGNC-OVHBTUCOSA-N OC[C@H]1N[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7+/m1/s1 193.1 50259956 CHEMBL501355 BXGC0050423 n.a C19H36O10 WCDGAIFTRLPECT-VQTKAQOQSA-N CC[C@@H](CC[C@H](O[C@@H]1O[C@H](COC(=O)[C@@]([C@H](O)C)(CC)O)[C@H]([C@@H]([C@H]1O)O)O)C)O InChI=1S/C19H36O10/c1-5-12(21)8-7-10(3)28-17-16(24)15(23)14(22)13(29-17)9-27-18(25)19(26,6-2)11(4)20/h10-17,20-24,26H,5-9H2,1-4H3/t10-,11-,12+,13-,14-,15+,16-,17-,19+/m1/s1 424.23 BXGC0050424 n.a C19H32O8 PZTDXOPJDHEQOS-MHHOZIMSSA-N OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@]23O[C@H](CC2(C)C)C[C@]3(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O8/c1-10(25-16-15(23)14(22)13(21)12(9-20)26-16)5-6-19-17(2,3)7-11(27-19)8-18(19,4)24/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,2R)-4-[(1R,3S,4S)-3-hydroxy-3,5,5-trimethyl-7-oxabicyclo[2.2.1]heptan-4-yl]but-3-en-2-yl]oxyoxane-3,4,5-triol 388.21 53494103 BXGC0050425 Ballotenol C20H30O5 ACMWVFQSRHHUMC-JURWRUKOSA-N OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C(=O)[C@@H]([C@]2(O)CCc1cocc1)C)C InChI=1S/C20H30O5/c1-13-15(22)16(23)17-18(2,12-21)7-4-8-19(17,3)20(13,24)9-5-14-6-10-25-11-14/h6,10-11,13,16-17,21,23-24H,4-5,7-9,12H2,1-3H3/t13-,16+,17-,18+,19-,20+/m0/s1 (1S,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-1,4-dihydroxy-8-(hydroxymethyl)-3,4a,8-trimethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one 350.21 101316893 BXGC0050426 (R)-Isosakuranetin C16H14O5 HMUJXQRRKBLVOO-CQSZACIVSA-N COc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1 (2R)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 286.08 1149877 BXGC0050427 n.a C20H30O2 PRYXPGFZVGZNBL-BOUXLOLZSA-N O[C@H]1CC(C)(C)[C@@H]2[C@@](C1)(C)c1cc(O)c(cc1CC2)C(C)C InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18+,20+/m0/s1 (3S,4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol 302.22 BXGC0050428 n.a C56H42O12 KXQWNDQYZPWZPI-LOVYTMNISA-N Oc1ccc(cc1)[C@@H]1[C@H]2[C@@H]([C@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@H]3c4c2cc(O)cc4O[C@@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@@H](c2c1c(O)cc(c2)O)[C@@H](O3)c1ccc(cc1)O InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-50-40(20-36(64)24-44(50)68-55(53)27-5-13-31(59)14-6-27)52-46(26-3-11-30(58)12-4-26)48-38(18-34(62)22-42(48)66)54-49-39(51(45)52)19-35(63)23-43(49)67-56(54)28-7-15-32(60)16-8-28/h1-2 906.27 BXGC0050429 Zerumin A C20H30O3 ZAWWSYIDZKWRAI-DTFKRFDDSA-N O=C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CC(=O)O InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7-/t16-,17-,20+/m0/s1 (Z)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoic acid 318.22 11723433 50429856 CHEMBL2332435 BXGC0050430 (+)-secoisolariciresinol C20H26O6 PUETUDUXMCLALY-HZPDHXFCSA-N OC[C@H]([C@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m1/s1 (2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol 362.17 6336781 BXGC0050431 Vaccaroside D C54H86O25 QCSJRNNSTFHPAZ-SNDIJUFTSA-N OCCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C(=C) InChI=1S/C54H86O25/c1-23(44(69)70)24-10-12-53(6)31(51(24,4)11-7-17-55)9-8-25-26-18-50(2,3)13-15-54(26,16-14-52(25,53)5)49(71)79-47-41(68)42(77-45-39(66)36(63)32(59)27(19-56)73-45)35(62)30(76-47)22-72-48-43(38(65)34(61)29(21-58)75-48)78-46-40(67)37(64)33(6 2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydrox 1134.55 102317032 BXGC0050432 myricetin 3-O-alpha-L-glucopyranoside C21H20O13 FOHXFLPXBUAOJM-UPPCLWNPSA-N OC[C@@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21-/m0/s1 5,7-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 480.09 72551451 BXGC0050433 5-hydroxyseselin C14H12O4 AFLYNAJQYYSXOS-UHFFFAOYSA-N O=c1ccc2c(o1)c1C=CC(Oc1cc2O)(C)C InChI=1S/C14H12O4/c1-14(2)6-5-9-11(18-14)7-10(15)8-3-4-12(16)17-13(8)9/h3-7,15H,1-2H3 5-hydroxy-8,8-dimethylpyrano[2,3-f]chromen-2-one 244.07 11334023 CHEMBL448575 BXGC0050434 PROCURCUMADIOL C15H22O3 MBUWIGIPGMJVMN-JQXSQYPDSA-N CC1=CC(=O)C(=C(C)C)C[C@]2(C1CC[C@]2(C)O)O InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3/t12?,14-,15+/m0/s1 (3S,3aR)-3,3a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one 250.16 102056122 BXGC0050435 n.a C17H22O4 GWEOEXZUNIIACT-QMYPXSFVSA-N CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@H]2[C@@]1(C)[C@@H](C)CCC2 InChI=1S/C17H22O4/c1-9-8-20-15-13(9)16(21-11(3)18)17(4)10(2)6-5-7-12(17)14(15)19/h8,10,12,16H,5-7H2,1-4H3/t10-,12-,16+,17+/m0/s1 290.15 BXGC0050436 n.a C31H40O16 NUAXNMVGZRUGJX-GWLKOKRZSA-N CO[C@@H]1[C@@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O)O)OCCc1ccc(c(c1)O)O InChI=1S/C31H40O16/c1-41-20-12-15(4-7-18(20)34)5-8-23(36)44-14-22-28(42-2)29(47-31-26(39)25(38)24(37)21(13-32)45-31)27(40)30(46-22)43-10-9-16-3-6-17(33)19(35)11-16/h3-8,11-12,21-22,24-35,37-40H,9-10,13-14H2,1-2H3/b8-5+/t21-,22+,24+,25+,26-,27-,28+,29-,30+ 668.23 BXGC0050437 n.a C13H14O3 JYAXBEAUMFLFQK-LBPRGKRZSA-N CC(=C)[C@H]1Oc2c(C1)cc(c(c2)C(=O)C)O InChI=1S/C13H14O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m0/s1 218.09 131397201 BXGC0050438 n.a C16H14O5 TYNPXQCRAYBXPN-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)c1c2c(OC)c(OC)cc1 InChI=1S/C16H14O5/c1-18-9-4-5-10-13(8-9)21-16(17)11-6-7-12(19-2)15(20-3)14(10)11/h4-8H,1-3H3 286.08 BXGC0050439 3-O-(4'-O-acetyl)rhamnopyranoside-(I-6,II-8)-kaempferol-3-O-(4'-O-acetyl)rhamnopyranoside C46H42O22 UIUPYGWVOAFVLA-GWYUDNFRSA-N Oc1ccc(cc1)c1oc2c(c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)c(O)cc(c2c1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)O InChI=1S/C46H42O22/c1-15-38(63-17(3)47)34(57)36(59)45(61-15)67-43-32(55)29-24(52)13-23(51)28(42(29)66-41(43)20-7-11-22(50)12-8-20)27-25(53)14-26-30(31(27)54)33(56)44(40(65-26)19-5-9-21(49)10-6-19)68-46-37(60)35(58)39(16(2)62-46)64-18(4)48/h5-16,34-39,45-4 [(2S,3R,4S,5R,6S)-6-[6-[3-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate 946.22 70690358 CHEMBL2047328 BXGC0050440 viridiflorol C15H26O AYXPYQRXGNDJFU-IMNVLQEYSA-N C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15+/m1/s1 (1aR,4S,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 11996452 CHEMBL3120647 BXGC0050441 n.a C36H62O8 CKUVNOCSBYYHIS-BMRGZYGASA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3C[C@@H](O)[C@@H]3[C@]2(C)CC[C@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31+,33+,34-,35+,36-/m1/s 622.44 BXGC0050442 Glycocitrine-Iv C20H21NO5 GKBPFZFFEMNSRA-UHFFFAOYSA-N COc1c(O)c(CC=C(C)C)c(c2c1n(C)c1c(c2=O)cccc1O)O InChI=1S/C20H21NO5/c1-10(2)8-9-12-18(24)14-16(20(26-4)19(12)25)21(3)15-11(17(14)23)6-5-7-13(15)22/h5-8,22,24-25H,9H2,1-4H3 1,3,5-trihydroxy-4-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one 355.14 9998312 50336478 CHEMBL463652 BXGC0050443 2-methylbutanone cyanohydrin C5H9N RCEJCSULJQNRQQ-UHFFFAOYSA-N CC(C#N)CC InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3 2-methylbutanenitrile 83.07 29339 BXGC0050444 n.a C19H26O3 BSGGRZQAABTTBE-BCSRKTLWSA-N O[C@H]1C(=O)C([C@@H]2[C@]1(C)[C@@H]1CC(=O)[C@]3(C[C@]1(CC2)C=C3)C)(C)C InChI=1S/C19H26O3/c1-16(2)11-5-6-19-8-7-17(3,10-19)13(20)9-12(19)18(11,4)15(22)14(16)21/h7-8,11-12,15,22H,5-6,9-10H2,1-4H3/t11-,12+,15+,17-,18-,19+/m1/s1 302.19 BXGC0050445 7-O-Methylporiol C17H16O5 LNRAFJFUMJDPEP-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1C)O)c1ccc(cc1)O InChI=1S/C17H16O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-6,8,14,18,20H,7H2,1-2H3/t14-/m0/s1 (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-2,3-dihydrochromen-4-one 300.1 15834295 BXGC0050446 1,8-Dichloroisoquinoline C30H50O2 YUESRJRMDKSYOC-JZOYAWIZSA-N CC([C@H]1CC[C@]2([C@@H]1[C@@]13O[C@@H]1C[C@H]1[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H50O2/c1-18(2)19-9-12-26(5)15-16-29(8)28(7)14-10-20-25(3,4)22(31)11-13-27(20,6)21(28)17-23-30(29,32-23)24(19)26/h18-24,31H,9-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,26-,27+,28-,29+,30+/m1/s1 442.38 131885873 BXGC0050447 n.a C22H30O5 QHTHAQVVXDTMDE-QETJVCGBSA-N CC(=O)O[C@@H]1C[C@H]2[C@@H]([C@@H]3C1=CC(=O)CC3)CC[C@]1([C@@H]2CC[C@@H]1OC(=O)C)C InChI=1S/C22H30O5/c1-12(23)26-20-11-17-16(15-5-4-14(25)10-18(15)20)8-9-22(3)19(17)6-7-21(22)27-13(2)24/h10,15-17,19-21H,4-9,11H2,1-3H3/t15-,16-,17+,19-,20-,21+,22+/m1/s1 374.21 BXGC0050448 n.a C20H30O6 AOQMHHBFIJHEPD-XHQUITHRSA-N C=C1C2C[C@@H]([C@@H]3C([C@@H]1O)(C2O)[C@@]1(O)OCC23CCCC([C@H]2[C@@H]1O)(C)C)O InChI=1S/C20H30O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-16,21-25H,1,4-8H2,2-3H3/t10?,11-,12-,13+,14+,15?,16-,18?,19?,20-/m0/s1 366.2 BXGC0050449 n.a C21H30O3 CZEPBGSMIRTHKN-HRAATJIYSA-N COc1c(O)c2c(cc1C(C)C)C(=O)C[C@@H]1[C@@]2(C)CCCC1(C)C InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)18(23)19(13)24-6/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21+/m0/s1 330.22 BXGC0050450 n.a C29H48O4 FPPRCVBKFVLLRK-GWLWVJDJSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CC[C@@H]1[C@@H]2CO[C@]1(C)O)C)OC(=O)C)C)C InChI=1S/C29H48O4/c1-8-25(3)13-9-14-26(4)21(25)12-15-27(5)22-11-10-19-20(17-32-29(19,7)31)28(22,6)24(16-23(26)27)33-18(2)30/h19-24,31H,8-17H2,1-7H3/t19-,20+,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 460.36 BXGC0050451 2-Benzylxanthopurpurin C21H14O4 FQURQNLGRCILOM-UHFFFAOYSA-N Oc1cc2C(=O)c3ccccc3C(=O)c2c(c1Cc1ccccc1)O InChI=1S/C21H14O4/c22-17-11-16-18(20(24)14-9-5-4-8-13(14)19(16)23)21(25)15(17)10-12-6-2-1-3-7-12/h1-9,11,22,25H,10H2 2-benzyl-1,3-dihydroxyanthracene-9,10-dione 330.09 630215 BXGC0050452 n.a C55H74N4O6 FXEQZWHMONOEMA-LZROWAFFSA-N CCC1=C(C)C2=N/C/1=C\c1[nH]c3c(c1C)C(=O)[C@](/C/3=C\1/N=C(/C=c/3\[nH]/c(=C\2)/c(C=C)c3C)[C@H]([C@@H]1CCC(=O)OC/C=C(/CCC[C@H](CCC[C@H](CCCC(C)C)C)C)\C)C)(O)C(=O)OC InChI=1S/C55H74N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,56,59,63H,1 886.56 BXGC0050453 Isocaryophyllene C15H24 NPNUFJAVOOONJE-ZIAGYGMSSA-N CC1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/t13-,14-/m1/s1 (1R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene 204.19 6887 BXGC0050454 trichothecin C19H24O5 LJWZOKOFCBPNAG-JGVKRIKOSA-N C/C=C/C(=O)OC1CC2[C@@]3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3 InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5+/t13?,14?,15?,17?,18?,19-/m1/s1 332.16 49789068 BXGC0050455 ginkgolide B C20H24O10 SQOJOAFXDQDRGF-RLAVLKHASA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4([C@@H]2O)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9-,10+,11+,15+,17?,18?,19-,20-/m1/s1 424.14 17751009 BXGC0050456 6-Hydroxy-2-Phenethyl-Chromen-4-One C17H14O3 QIYUDFMVCDXKBQ-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)cc(o2)CCc1ccccc1 InChI=1S/C17H14O3/c18-13-7-9-17-15(10-13)16(19)11-14(20-17)8-6-12-4-2-1-3-5-12/h1-5,7,9-11,18H,6,8H2 6-hydroxy-2-(2-phenylethyl)chromen-4-one 266.09 5318315 CHEMBL358544 BXGC0050457 Lobechinenoid C C29H33NO7 QGCSPPKMXOJFEM-PFPZSTESSA-N COc1cc(CC[C@H]2NCCc3c2cc(OC)c(c3)O)cc2c1O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C29H33NO7/c1-34-25-13-18(5-7-23(25)32)28-21(15-31)20-10-16(11-27(36-3)29(20)37-28)4-6-22-19-14-26(35-2)24(33)12-17(19)8-9-30-22/h5,7,10-14,21-22,28,30-33H,4,6,8-9,15H2,1-3H3/t21-,22+,28+/m0/s1 (1R)-1-[2-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol 507.23 102113529 BXGC0050458 sulfoglucobrassicin C16H20N2O12S3 JZFQZINWXSEVSO-URUUWQEUSA-N OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2cn(c3c2cccc3)S(=O)(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/b17-12-/t11-,13-,14+,15-,16+/m1/s1 3-[(2Z)-2-sulfooxyimino-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]indole-1-sulfonic acid 528.02 6602379 BXGC0050459 sulfoglucobrassicin(1-) C16H20N2O12S3 JZFQZINWXSEVSO-URUUWQEUSA-M OC[C@H]1O[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2cn(c3c2cccc3)S(=O)(=O)[O-])[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/p-1/b17-12-/t11-,13-,14+,15-,16+/m1/s1 [(Z)-[2-(1-sulfoindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate 527.01 9601102 BXGC0050460 Sibiriquinone A C19H20O2 QLYRTJYMSVNUFC-UHFFFAOYSA-N CC(C1=CC(=O)c2c(C1=O)ccc1c2C=CCC1(C)C)C InChI=1S/C19H20O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h5-8,10-11H,9H2,1-4H3 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-1,4-dione 280.15 10039317 CHEMBL388964 BXGC0050461 Cyclolinopeptide H C56H75N9O9S2 RGLVOQUKDGQVGR-MYFHKKGJSA-N CSCC[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCS(=O)C)N=C(O)[C@@H](N=C(O)[C@@H](N=C([C@@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccccc1)O)Cc1ccccc1)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(3 (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone 1081.51 10558089 CHEMBL3785507 BXGC0050462 n.a C27H41NO5 GPTPCRUWEMJUEE-JHRURKGISA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CN2)C(=O)O)C)C1)C InChI=1S/C27H41NO5/c1-14-23-21(33-27(14)9-6-15(13-28-27)24(31)32)11-20-18-5-4-16-10-17(29)7-8-25(16,2)19(18)12-22(30)26(20,23)3/h4,14-15,17-23,28-30H,5-13H2,1-3H3,(H,31,32)/t14-,15+,17-,18+,19-,20-,21-,22+,23-,25-,26+,27+/m0/s1 459.3 21573758 BXGC0050463 Ginnalin C C13H16O9 JSUKXSPCKOKNJD-RBLKWDMZSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C13H16O9/c14-3-8-11(18)12(19)9(4-21-8)22-13(20)5-1-6(15)10(17)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11-,12-/m1/s1 [(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 316.08 44512371 CHEMBL1933681 BXGC0050464 n.a C34H46O16 YSFALLIAQRJCQF-OQLLNHDXSA-N OC[C@H]1O[C@H](OC2=C[C@@H](C)[C@@H]3[C@@](C2=O)(C)[C@@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(C)C)\C)CO4)C(=O)OC)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H46O16/c1-12(2)13(3)8-19(36)50-24-26-33-11-46-34(26,31(44)45-6)28(42)23(40)25(33)32(5)15(9-18(33)49-29(24)43)14(4)7-16(27(32)41)47-30-22(39)21(38)20(37)17(10-35)48-30/h7-8,12,14-15,17-18,20-26,28,30,35,37-40,42H,9-11H2,1-6H3/b13-8+/t14-,15-,17 710.28 BXGC0050465 12alpha-Hydroxyevodol C26H28O10 GVZAWWJSPGIYFX-MLAPLXGTSA-N O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3C[C@H](O)[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12-,13-,14-,19-,20+,23-,24-,25-,26-/m0/s1 500.17 14240963 BXGC0050466 n.a C17H24O6 OSZSQEMQQWSUGG-ANCINPQNSA-N OCC(=C)[C@@H]1[C@H]2OC(=O)[C@H]([C@@H]2[C@H](C[C@@]1(CO)C=C)OC(=O)C)C InChI=1S/C17H24O6/c1-5-17(8-19)6-12(22-11(4)20)13-10(3)16(21)23-15(13)14(17)9(2)7-18/h5,10,12-15,18-19H,1-2,6-8H2,3-4H3/t10-,12-,13+,14+,15-,17+/m0/s1 324.16 BXGC0050467 (-)-Pachyaximine A C24H41NO ZTNBSFMIFOLVCM-MCTVSQGJSA-N CO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19-,20+,21-,22-,23-,24+/m0/s1 (1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylethanamine 359.32 44358210 50412080 CHEMBL342394 BXGC0050468 n.a C39H43NO17 GDNZKYXFSRQGRZ-UFVMVPLKSA-N CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@H]3[C@@H](O[C@@H]([C@@H]([C@@H]3O)O)C)Oc3cccc4c3c3oc(=O)c5c6c3c(c4=O)c(N)c(=O)c6ccc5C)O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@@H]([C@@H]1O)C InChI=1S/C39H43NO17/c1-11-9-10-16-20-18(11)36(49)55-32-19-15(27(44)22(21(20)32)23(40)28(16)45)7-6-8-17(19)54-38-34(29(46)24(41)12(2)52-38)57-39-35(30(47)25(42)13(3)53-39)56-37-31(48)33(50-5)26(43)14(4)51-37/h6-10,12-14,24-26,29-31,33-35,37-39,41-43,46-48H 797.25 BXGC0050469 n.a C11H17N3O7 XXUFXWUHBMGUMY-QOZOJKKESA-N N=C1N[C@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@H]1[C@@]([C@@H]2O[C@@]([C@H]3O)(O1)O)(C)O InChI=1S/C11H17N3O7/c1-9(18)4-2-6(16)13-8(12)14-10(2)3(15)5(9)21-11(19,20-4)7(10)17/h2-7,15-19H,1H3,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 303.11 90669995 CHEMBL3233265 BXGC0050470 L-Ascorbyl 2,6-Dipalmitate C38H68O8 TUYRNAGGIJZRNM-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=O)C(=C1O)OC(=O)CCCCCCCCCCCCCCC)O InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3 [2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate 652.49 54686917 BXGC0050471 Fluorouracil C4H3FN2O2 GHASVSINZRGABV-UHFFFAOYSA-N Oc1ncc(c(n1)O)F InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) 5-fluoro-1H-pyrimidine-2,4-dione 130.02 3385 DB00544 URF 50340677 CHEMBL185 BXGC0050472 n.a C18H24O5 UOUTYTLMJXBAIR-AWEZNQCLSA-N CC(=O)c1cc(C[C@@H](C(O)(C)C)O)c2c(c1)cc(o2)C(O)(C)C InChI=1S/C18H24O5/c1-10(19)11-6-12(8-14(20)17(2,3)21)16-13(7-11)9-15(23-16)18(4,5)22/h6-7,9,14,20-22H,8H2,1-5H3/t14-/m0/s1 320.16 BXGC0050473 Machaerinic acid methyl ester C31H50O4 SCRQJMORGYBWEK-UHFFFAOYSA-N COC(=O)C12CCC3(C(=CCC4C3(C)CCC3C4(C)CCC(C3(C)C)O)C2CC(C(C1)O)(C)C)C InChI=1S/C31H50O4/c1-26(2)17-20-19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-30(22,7)29(19,6)15-16-31(20,18-24(26)33)25(34)35-8/h9,20-24,32-33H,10-18H2,1-8H3 methyl 3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 486.37 5319157 BXGC0050474 n.a C15H26O3 BEVFQWRXZRIPFN-YYFQZIEXSA-N OC[C@]([C@H]1CC[C@@]2([C@@H](C1)C(=C)C[C@@H](C2)O)C)(O)C InChI=1S/C15H26O3/c1-10-6-12(17)8-14(2)5-4-11(7-13(10)14)15(3,18)9-16/h11-13,16-18H,1,4-9H2,2-3H3/t11-,12-,13-,14-,15+/m0/s1 254.19 BXGC0050475 n.a C30H48O3 DDNIUMXDORXCSF-FZBZDSEXSA-N OC[C@]12C(=O)C[C@@]3([C@@H]([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)17-24(33)30(18-31)23-16-25(2,3)12-13-26(23,4)14-15-29(22,30)7/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23+,26+,27+,28-,29+,30+/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione 456.36 14632968 BXGC0050476 Rutaecarpine C12H26N4O2 JZGGZNWADMJJCC-UHFFFAOYSA-N CN(C(=NCCCCCCN=C(N(C)C)O)O)C InChI=1S/C12H26N4O2/c1-15(2)11(17)13-9-7-5-6-8-10-14-12(18)16(3)4/h5-10H2,1-4H3,(H,13,17)(H,14,18) 3-[6-(dimethylcarbamoylamino)hexyl]-1,1-dimethylurea 258.21 99644 BXGC0050477 alpha-Cubebene C15H24 XUEHVOLRMXNRKQ-KHMAMNHCSA-N CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1 204.19 442359 BXGC0050478 n.a C22H22O6 YNVZSDKDLGZWAV-FNTDYBJHSA-N COc1ccc(cc1OC)/C=C\1/[C@@H](COC1=O)Cc1ccc2c(c1)OCCO2 InChI=1S/C22H22O6/c1-24-18-5-3-15(11-20(18)25-2)10-17-16(13-28-22(17)23)9-14-4-6-19-21(12-14)27-8-7-26-19/h3-6,10-12,16H,7-9,13H2,1-2H3/b17-10-/t16-/m1/s1 382.14 BXGC0050479 DELTA7-Dehydrosophoramine C15H18N2O POPJONPBVXYYED-UHFFFAOYSA-N O=c1cccc2n1CC1CCCN3C1C2=CCC3 InChI=1S/C15H18N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,5-7,11,15H,2-4,8-10H2 242.14 5316467 BXGC0050480 Gnaphalin C20H24O6 KRDZPLIXVXKNST-AVIVPSALSA-N OC[C@@]12C(=O)C[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C InChI=1S/C20H24O6/c1-12-7-16(22)20(10-21)15(3-2-5-18(20)11-25-18)19(12)8-14(26-17(19)23)13-4-6-24-9-13/h4,6,9,12,14-15,21H,2-3,5,7-8,10-11H2,1H3/t12-,14+,15-,18+,19-,20+/m1/s1 360.16 44584264 50269629 CHEMBL465001 BXGC0050481 Isomartynoside C31H40O15 YRJXXSNZBARBSO-ZXLVUZSHSA-N COc1ccc(cc1O)/C=C/C(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C31H40O15/c1-15-24(35)26(37)27(38)31(44-15)46-29-25(36)22(14-43-23(34)9-6-16-5-8-20(40-2)19(33)12-16)45-30(28(29)39)42-11-10-17-4-7-18(32)21(13-17)41-3/h4-9,12-13,15,22,24-33,35-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29-,30+,31-/ [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 652.24 6476337 BXGC0050482 Combretic Acid B C32H50O6 PYMOVAUYBLDWHR-OFMKDZFSSA-N CC(=O)O[C@H]1C[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@@]32[C@]2([C@@H]1[C@]1(C)CC[C@@H]([C@@]1(C)CC2)[C@@H](CC[C@@H](C(=C)C)O)C)C3 InChI=1S/C32H50O6/c1-18(2)22(34)9-8-19(3)21-10-12-29(6)26-23(38-20(4)33)16-24-30(7,27(36)37)25(35)11-13-31(24)17-32(26,31)15-14-28(21,29)5/h19,21-26,34-35H,1,8-17H2,2-7H3,(H,36,37)/t19-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1 530.36 51041528 CHEMBL1689267 BXGC0050483 Hamamelitannin C20H20O14 FEPAFOYQTIEEIS-IZUGRSKYSA-N O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1OC([C@@]([C@@H]1O)(O)COC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2/t13-,16-,19?,20-/m1/s1 [(2R,3R,4R)-3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 484.09 16211077 CHEMBL491592 BXGC0050484 Buphanidrine C18H21NO4 RNEXSBPDDRJJIY-BKGUAONASA-N CO[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1OC InChI=1S/C18H21NO4/c1-20-11-3-4-18-5-6-19(15(18)7-11)9-12-13(18)8-14-17(16(12)21-2)23-10-22-14/h3-4,8,11,15H,5-7,9-10H2,1-2H3/t11-,15+,18+/m0/s1 315.15 338023 CHEMBL2146603 BXGC0050485 Isoquercetrin C21H20O12 FZKBNCDAGYDHTP-OBLZSLNYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OCC1OC(O)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O12/c22-8-4-11(25)14-12(5-8)32-19(7-1-2-9(23)10(24)3-7)20(16(14)27)31-6-13-15(26)17(28)18(29)21(30)33-13/h1-5,13,15,17-18,21-26,28-30H,6H2/t13?,15-,17-,18+,21?/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(3S,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]chromen-4-one 464.1 5480505 BXGC0050486 n.a C34H29Br3N4O8 TUYUXKVFCXANLL-UHFFFAOYSA-N ON=C1Cc2cc(Br)c(c(c2)Oc2ccc(cc2Br)CC(=NO)C(=O)NCCc2ccc(Oc3cc(CCNC1=O)ccc3O)c(Br)c2)O InChI=1S/C34H29Br3N4O8/c35-22-11-18-2-5-28(22)48-30-16-19(1-4-27(30)42)8-10-39-34(45)26(41-47)15-21-13-24(37)32(43)31(17-21)49-29-6-3-20(12-23(29)36)14-25(40-46)33(44)38-9-7-18/h1-6,11-13,16-17,42-43,46-47H,7-10,14-15H2,(H,38,44)(H,39,45) 857.95 BXGC0050487 n.a C15H12O8 DMFPEGLBGOENBN-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1C)O)C(=O)O InChI=1S/C15H12O8/c1-6-9(16)2-7(14(20)21)5-12(6)23-15(22)8-3-10(17)13(19)11(18)4-8/h2-5,16-19H,1H3,(H,20,21) 320.05 BXGC0050488 kuwanon Y C34H30O9 YYUHPJKWIHNMSV-UJOAHLBMSA-N Oc1ccc(c(c1)O)/C=C/c1cc(O)c(c(c1)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O InChI=1S/C34H30O9/c1-17-10-25(23-8-6-21(36)15-28(23)39)32(34(43)24-9-7-22(37)16-29(24)40)26(11-17)33-30(41)12-18(13-31(33)42)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,25-26,32,35-42H,10H2,1H3/b3-2+/t25-,26+,32-/m1/s1 (2,4-dihydroxyphenyl)-[(1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone 582.19 14334307 BXGC0050489 (?)-Pterosin N C14H18O3 FQLXILLXEWJGFO-CQSZACIVSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)O InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3/t14-/m1/s1 (2R)-2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one 234.13 46849571 BXGC0050490 12-Oxo-5beta-spirosta-25(27)-ene-3beta-yl 2-O,3-O-bis(beta-D-glucopyranosyl)-beta-D-glucopyranoside C45H70O19 SROXOOFXVXNIKK-QWZNPZGDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(=C)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H70O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h19-28,30-42,46-48,50-56H 914.45 101784689 BXGC0050491 1-phenyl-5-mercaptotetrazole C7H6N4S GGZHVNZHFYCSEV-UHFFFAOYSA-N Sc1nnnn1c1ccccc1 InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12) 1-phenyl-2H-tetrazole-5-thione 178.03 690730 CHEMBL226652 BXGC0050492 Edulinine C16H21NO4 NHNXJYYEQLVCAZ-ZDUSSCGKSA-N COc1c(C[C@@H](C(O)(C)C)O)c(=O)n(c2c1cccc2)C InChI=1S/C16H21NO4/c1-16(2,20)13(18)9-11-14(21-4)10-7-5-6-8-12(10)17(3)15(11)19/h5-8,13,18,20H,9H2,1-4H3/t13-/m0/s1 3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-methoxy-1-methylquinolin-2-one 291.15 10902387 BXGC0050493 Premarrubenol C20H32O4 UFGOIVNQFWJKPR-CDQIMUCNSA-N OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C[C@H]([C@@]12CCC2(O1)COC=C2)C)C InChI=1S/C20H32O4/c1-14-11-15(22)16-17(2,12-21)5-4-6-18(16,3)20(14)8-7-19(24-20)9-10-23-13-19/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3/t14-,15-,16+,17-,18+,19?,20-/m1/s1 336.23 101062384 BXGC0050494 Kaempferol 3-(6''-malonylglucoside) C24H22O14 XEXCLTHHXIWUHO-NHODZQDWSA-N OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20?,21?,24+/m1/s1 3-[[(2R,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 534.1 44258856 BXGC0050495 Turpinionoside B C19H34O8 MRPDHXXPDCVBPQ-BBGWOQPJSA-N OC[C@H]1O[C@@H](O[C@H](/C=C/[C@@]2(O)[C@H](C)C[C@@H](CC2(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+/t10-,11+,12+,13-,14-,15+,16-,17-,19-/m1/s1 (2R,3R,4S,5S,6R)-2-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 390.23 101165165 BXGC0050496 Epoxyaurapten C19H22O4 KJDXYWIMMJVFLH-JLHYYAGUSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CCC1OC1(C)C InChI=1S/C19H22O4/c1-13(4-8-17-19(2,3)23-17)10-11-21-15-7-5-14-6-9-18(20)22-16(14)12-15/h5-7,9-10,12,17H,4,8,11H2,1-3H3/b13-10+ 7-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]chromen-2-one 314.15 9796891 BXGC0050497 8-Hexyl-8-pentylhexadecane C27H56 RZBHZICXTQDTLO-UHFFFAOYSA-N CCCCCCCCC(CCCCCCC)(CCCCCC)CCCCC InChI=1S/C27H56/c1-5-9-13-16-18-22-26-27(23-19-12-8-4,24-20-15-11-7-3)25-21-17-14-10-6-2/h5-26H2,1-4H3 8-hexyl-8-pentylhexadecane 380.44 521602 BXGC0050498 -5,10-Pentadecadienoicacid C15H26O2 YPKRJWROUUCRLV-RINXSNKBSA-N CCCC/C=C/CCC/C=C/CCCC(=O)O InChI=1S/C15H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,16,17)/b6-5+,11-10+ (5E,10E)-pentadeca-5,10-dienoic acid 238.19 5362874 BXGC0050499 Berkazaphilone C C21H22O7 HNVJWWBKFFDQAA-NRKPLWJESA-N C/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)OC(=O)c1c(C)cc(cc1O)O)(C)O InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,26H,10H2,1-3H3/b5-4+/t15-,19+,21-/m0/s1 [(7R,8R,8aR)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate 386.14 57384025 CHEMBL2024575 BXGC0050500 n.a C26H30O7 XHKJFVBDJVBISC-OAHLLOKOSA-N COc1cc(O)c(c2c1c(=O)cc(o2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C InChI=1S/C26H30O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-13,15,27-29,31H,1,8-10H2,2-5H3/t15-/m1/s1 454.2 BXGC0050501 MESITYL OXIDE C6H10O SHOJXDKTYKFBRD-PTQBSOBMSA-N CC(=C[13C](=O)C)C InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3/i6+1 4-methylpent-3-en-2-one 98.07 11672660 BXGC0050502 L-ribopyranose C5H10O5 SRBFZHDQGSBBOR-OWMBCFKOSA-N O[C@H]1COC([C@H]([C@H]1O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1 (3S,4S,5S)-oxane-2,3,4,5-tetrol 150.05 11008084 BXGC0050503 (2E)-2-Hexenoic acid beta-D-glucopyranosyl ester C12H20O7 GVALZBNAMDMDDL-RJFPCNKHSA-N CCC/C=C/C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H20O7/c1-2-3-4-5-8(14)19-12-11(17)10(16)9(15)7(6-13)18-12/h4-5,7,9-13,15-17H,2-3,6H2,1H3/b5-4+/t7-,9-,10+,11-,12+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-hex-2-enoate 276.12 101347691 BXGC0050504 Ficseptin C C22H21NO3 SQVBRXGPXHOUAI-CYBMUJFWSA-N COc1ccc2c(c1)c1cc3OCOc3cc1c1c2CN2CCC[C@@H]2C1 InChI=1S/C22H21NO3/c1-24-14-4-5-15-17(8-14)19-10-22-21(25-12-26-22)9-18(19)16-7-13-3-2-6-23(13)11-20(15)16/h4-5,8-10,13H,2-3,6-7,11-12H2,1H3/t13-/m1/s1 347.15 11359996 CHEMBL255848 BXGC0050505 n.a C31H20O10 KVDUUTNSRUOXAB-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(Oc1ccc(cc1)c1cc(=O)c3c(o1)cc(cc3O)O)c(cc2O)O InChI=1S/C31H20O10/c1-38-18-6-2-16(3-7-18)26-14-23(36)29-21(34)12-24(37)30(31(29)41-26)39-19-8-4-15(5-9-19)25-13-22(35)28-20(33)10-17(32)11-27(28)40-25/h2-14,32-34,37H,1H3 552.11 BXGC0050506 n.a C22H28O8 HUECRIVMVDCTHS-PMUZBTFISA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/COC(=O)C)\CO InChI=1S/C22H28O8/c1-13-5-4-6-16(12-28-15(3)25)10-19(30-22(27)17(11-24)7-8-23)20-14(2)21(26)29-18(20)9-13/h6-7,9,18-20,23-24H,2,4-5,8,10-12H2,1,3H3/b13-9+,16-6-,17-7+/t18-,19-,20+/m1/s1 [(3aR,4R,6Z,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate 420.18 23258872 BXGC0050507 Dihydro-epi-deoxyarteannuin B C15H22O2 SXDUGGRDNCRRHY-BIGJJFBESA-N CC1=C[C@@]23[C@@H](CC1)[C@H](C)CC[C@H]3[C@H](C(=O)O2)C InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10-13H,4-7H2,1-3H3/t10-,11-,12+,13+,15+/m1/s1 (3R,3aS,6R,6aS,10aS)-3,6,9-trimethyl-3,3a,4,5,6,6a,7,8-octahydrobenzo[h][1]benzofuran-2-one 234.16 13918039 BXGC0050508 6,6a-Dehydronorglaucine C20H21NO4 OYONMULSODZRLZ-UHFFFAOYSA-N COc1cc2c(cc1OC)CC1=NCCc3c1c2c(OC)c(OC)c3 InChI=1S/C20H21NO4/c1-22-15-9-12-7-14-18-11(5-6-21-14)8-17(24-3)20(25-4)19(18)13(12)10-16(15)23-2/h8-10H,5-7H2,1-4H3 339.15 100937143 BXGC0050509 n.a C21H38O9 VGXNFZRPOVNSBV-ITJAHFIUSA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@@H]2[C@@](C)(O)CC[C@@H]3O)C)C(O)(C)C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11+,12+,13-,14+,15+,16-,17-,18+,20-,21+/m1/s1 434.25 BXGC0050510 Tylophoridicine F C23H25NO5 SHQULSXBVKOENG-OSAZCDQKSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2[C@@H](O)[C@H]2N(=O)(C1)CCC2)OC InChI=1S/C23H25NO5/c1-27-13-6-7-14-15(9-13)16-10-20(28-2)21(29-3)11-17(16)18-12-24(26)8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-,24?/m0/s1 (13aS,14R)-3,6,7-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium-14-ol 395.17 44443383 50213929 CHEMBL401479 BXGC0050511 n.a C36H52O12 YGAWLVAPFMAAHS-ZSVIQIQKSA-N O[C@@H]1[C@@H](O)C=C(O[C@H]1O[C@H]1[C@@H](O)C[C@]2([C@H]([C@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C)C)C(=O)O InChI=1S/C36H52O12/c1-31(2)11-12-36(30(45)46)18(14-31)17-7-8-22-32(3)15-20(38)26(48-28-25(40)19(37)13-21(47-28)27(41)42)35(6,29(43)44)23(32)9-10-33(22,4)34(17,5)16-24(36)39/h7,13,18-20,22-26,28,37-40H,8-12,14-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)/t18-,19 676.35 BXGC0050512 Caseamembrin E C29H42O8 UCTQGEZEUWGOLP-NKFLEMPSSA-N C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@H]([C@]23[C@@H]1C[C@@H](OC(=O)C(CC)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,14,17-18,21,23-24,26-27,32H,1,3,10-13,15H2,2,4-8H3/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1 [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate 518.29 11260897 CHEMBL470549 BXGC0050513 (25R)-2alpha-Hydroxy-3beta-[4-O-[2-O-(beta-D-glucopyranosyl)-3-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyloxy]-5alpha-spirosta-9(11)-ene-12-one C50H78O24 LELLSYYSZQISHN-IHISFSDUSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4C(=CC(=O)[C@]5([C@H]4C[C@H]4[C@@H]5[C@@H]([C@]5(O4)CC[C@H](CO5)C)C)C)[C@]3(C[C@H]2O)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1 InChI=1S/C50H78O24/c1-18-7-8-50(66-16-18)19(2)32-27(74-50)10-23-21-6-5-20-9-26(24(54)12-48(20,3)22(21)11-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)25(55)1 1062.49 10373893 BXGC0050514 muurola-4,11-diene C15H24 BDGCRWMOCSWZSC-UHFFFAOYSA-N CC1CCC2C(=C(CCC2C)C(=C)C)C1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h11-12,14H,1,5-9H2,2-4H3 2,5-dimethyl-8-prop-1-en-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene 204.19 6429206 BXGC0050515 pseudolaric acid H C22H26O6 DMDYDVXEMCPQPC-MPVZDDSSSA-N CC1=CC[C@]2([C@]3(C=C1)CC[C@H]2[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C)OC(=O)C InChI=1S/C22H26O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-8,10-11,17H,9,12-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1 386.17 11783999 BXGC0050516 cyanidin 3-galactoside C21H20O11.ClH YTMNONATNXDQJF-QSLGVYCOSA-N OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)[O-])O)O)[C@@H]([C@H]([C@H]1O)O)O.Cl InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1 (2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride 449.11 176457 CHEMBL591992 BXGC0050517 (R)-(+)-Coclaurine C17H19NO3 LVVKXRQZSRUVPY-OAHLLOKOSA-N COc1cc2CCN[C@@H](c2cc1O)Cc1ccc(cc1)O InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1 (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol 285.14 440989 50241488 CHEMBL256448 BXGC0050518 beta-Amyrin acetate C32H52O2 UMRPOGLIBDXFNK-XHGHLAIBSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26+,29+,30-,31+,32+/m0/s1 [(3R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate 468.4 10552249 BXGC0050519 Lythrancepine II C29H37NO5 PHIFOVBJQMQYRQ-UHFFFAOYSA-N COc1ccc2cc1c1cc(ccc1OC)C1CC(O)CC3N1C(CC(CC2)OC(=O)C)CCC3 InChI=1S/C29H37NO5/c1-18(31)35-24-10-7-19-8-11-28(33-2)25(13-19)26-14-20(9-12-29(26)34-3)27-17-23(32)15-21-5-4-6-22(16-24)30(21)27/h8-9,11-14,21-24,27,32H,4-7,10,15-17H2,1-3H3 479.27 5319139 BXGC0050520 n.a C19H32O7 NLPBBNGDXNHAJP-MOIINWMTSA-N OC[C@H]1O[C@@H](O[C@H](/C=C/[C@@H]2[C@@H](C)CC(=O)CC2(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10-11,13-18,20,22-24H,7-9H2,1-4H3/b6-5+/t10-,11-,13+,14+,15+,16-,17+,18+/m0/s1 372.21 BXGC0050521 Prionitiside A C21H20O12 IZYVPFYICSPJSG-YCWNNZFFSA-N OC[C@H]1O[C@@H](OC(=O)c2c(oc3c2c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-16(27)17(28)18(29)21(32-13)33-20(30)15-14-11(26)4-8(23)5-12(14)31-19(15)7-1-2-9(24)10(25)3-7/h1-5,13,16-18,21-29H,6H2/t13-,16-,17+,18-,21+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(3,4-dihydroxyphenyl)-4,6-dihydroxy-1-benzofuran-3-carboxylate 464.1 10552074 BXGC0050522 n.a C31H50O2 OKILVWSNJYSCMZ-XZTCGNEDSA-N OC[C@@H](C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3/t21-,22+,23-,24+,25+,28-,29+,30-,31+/m1/s1 454.38 BXGC0050523 Elaeocarpusin C48H36O31 MRCVTOCCIUZECE-KMLGUNRISA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1C1[C@]6(C(=O)O[C@H]24)CC(=O)[C@](C1(O5)O)(C[C@]16C(=O)O[C@@H]2[C@]1(O)OCC2O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C48H36O31/c49-14-1-10(2-15(50)25(14)56)37(62)78-41-34-33-31(20(73-41)8-71-38(63)11-3-16(51)26(57)29(60)22(11)23-12(39(64)74-33)4-17(52)27(58)30(23)61)76-42(66)44-6-21(55)46(68,9-45(44)43(67)77-36-19(54)7-72-48(36,45)70)47(69)35(44)24-13(40(65)75- 1108.12 44576136 CHEMBL451935 BXGC0050524 n.a C38H46N2O6 OMGQCNNMUOGPBW-AEMJZORYSA-N O=C([C@H]1[C@H](CCCC/C=C/c2ccc3c(c2)OCO3)[C@H]([C@@H]1c1ccc2c(c1)OCO2)/C=C\C(=O)N1CCCCC1)N1CCCCC1 InChI=1S/C38H46N2O6/c41-35(39-19-7-3-8-20-39)18-15-30-29(12-6-2-1-5-11-27-13-16-31-33(23-27)45-25-43-31)37(38(42)40-21-9-4-10-22-40)36(30)28-14-17-32-34(24-28)46-26-44-32/h5,11,13-18,23-24,29-30,36-37H,1-4,6-10,12,19-22,25-26H2/b11-5+,18-15-/t29-,30-,36+, 626.34 BXGC0050525 Suffruticoside E C26H38O17 WMSOAFSOTCAHGJ-NIPXIZPYSA-N COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C(=O)C InChI=1S/C26H38O17/c1-9(28)11-4-3-10(37-2)5-13(11)40-26-22(36)23(43-25-21(35)19(33)17(31)14(6-27)41-25)18(32)15(42-26)8-39-24-20(34)16(30)12(29)7-38-24/h3-5,12,14-27,29-36H,6-8H2,1-2H3/t12-,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-,25-,26+/m0/s1 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxyphenyl]ethanone 622.21 10031835 BXGC0050526 Erythroculine C20H25NO4 PPFOELFAZNRRHY-UHFFFAOYSA-N COC1CC=C2C3(C1)N(CC2)CCc1c3cc(C(=O)OC)c(c1)OC InChI=1S/C20H25NO4/c1-23-15-5-4-14-7-9-21-8-6-13-10-18(24-2)16(19(22)25-3)11-17(13)20(14,21)12-15/h4,10-11,15H,5-9,12H2,1-3H3 methyl 2,11-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-12-carboxylate 343.18 5317208 BXGC0050527 melliferone C30H44O3 BHVMSBIGWPPGBF-LHAYROSJSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)C)C InChI=1S/C30H44O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-21H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,26-,27+,28-,29-,30-/m0/s1 452.33 489940 CHEMBL457498 BXGC0050528 D-serine-phosphoethanolamine C5H13N2O6P UQDJGEHQDNVPGU-SCSAIBSYSA-N N[C@@H](C(=O)O)COP(=O)(OCCN)O InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m1/s1 (2R)-2-amino-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropanoic acid 228.05 122706173 BXGC0050529 euphococcinine C9H15NO BWXDELRNNYLLKB-APPZFPTMSA-N O=C1C[C@H]2CCC[C@@](C1)(N2)C InChI=1S/C9H15NO/c1-9-4-2-3-7(10-9)5-8(11)6-9/h7,10H,2-6H2,1H3/t7-,9+/m1/s1 (1R,5S)-5-methyl-9-azabicyclo[3.3.1]nonan-3-one 153.12 161131 BXGC0050530 (R)-2-(2-Oxo-4abeta,5beta-dimethyl-1,2,4a,5,6,7,8,8abeta-octahydronaphthalene-3-yl)propanoic acid C15H22O3 HGWXWGKXIKVBKD-MYQWFSQQSA-N O=C1C[C@H]2CCC[C@@H]([C@]2(C=C1[C@H](C(=O)O)C)C)C InChI=1S/C15H22O3/c1-9-5-4-6-11-7-13(16)12(8-15(9,11)3)10(2)14(17)18/h8-11H,4-7H2,1-3H3,(H,17,18)/t9-,10+,11+,15+/m0/s1 (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid 250.16 122402090 BXGC0050531 n.a C47H80O17 ZICDJKZDHVLVOD-PUXATEGKSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H](O)[C@H]3[C@]2(C)CC[C@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-42-39(64-41-38(57)35(54)33(52)26(19-48)61-41)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40/h10,23-42,48-58H,9,11-21H2,1-8H 916.54 BXGC0050532 n.a C15H22O4 GJKRXKRIZWXPJJ-JOYOIKCWSA-N C[C@@H](CC[C@@H]1Cc2cc(O)cc(c2C(O1)(C)C)O)O InChI=1S/C15H22O4/c1-9(16)4-5-12-7-10-6-11(17)8-13(18)14(10)15(2,3)19-12/h6,8-9,12,16-18H,4-5,7H2,1-3H3/t9-,12+/m0/s1 266.15 BXGC0050533 (3R)-3-(beta-D-Glucopyranosyloxy)-5-phenylpentanoic acid C17H24O8 HRYIDVZLDQBLFF-JEFOHARNSA-N OC[C@H]1O[C@@H](O[C@@H](CC(=O)O)CCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O8/c18-9-12-14(21)15(22)16(23)17(25-12)24-11(8-13(19)20)7-6-10-4-2-1-3-5-10/h1-5,11-12,14-18,21-23H,6-9H2,(H,19,20)/t11-,12-,14-,15+,16-,17-/m1/s1 (3R)-5-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid 356.15 11792570 BXGC0050534 n.a C27H46O14 MUHQVUVBSBAZQQ-QMAQORJASA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CC[C@]4([C@H]3C(=C)CC[C@@H]4O)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H46O14/c1-11-4-5-15(30)27(10-29)7-6-12(26(2,3)37)23(16(11)27)41-25-22(36)20(34)18(32)14(40-25)9-38-24-21(35)19(33)17(31)13(8-28)39-24/h12-25,28-37H,1,4-10H2,2-3H3/t12-,13-,14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24+,25+,27+/m1/s1 594.29 BXGC0050535 n.a C29H46O5 DWSHHFRADRKJSA-ZFODLEMHSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1C[C@H](O)[C@@H]1[C@@H]2C(=O)O[C@H]1C)C)OC(=O)C)C)C InChI=1S/C29H46O5/c1-8-26(4)11-9-12-27(5)19(26)10-13-28(6)20(27)15-22(34-17(3)30)29(7)21(28)14-18(31)23-16(2)33-25(32)24(23)29/h16,18-24,31H,8-15H2,1-7H3/t16-,18-,19-,20+,21-,22-,23+,24+,26-,27-,28+,29+/m0/s1 474.33 BXGC0050536 n.a C26H38O6 GRYOZIZNEBSQBX-OVHBWQROSA-N COC(=O)[C@]1(C)[C@@H](O)CC[C@@]2([C@@H]1CC[C@]13[C@@]2(O)CC[C@H](C1)C(=C)[C@@H]3OC(=O)/C(=C\C)/C)C InChI=1S/C26H38O6/c1-7-15(2)21(28)32-20-16(3)17-8-13-26(30)23(4)11-10-19(27)24(5,22(29)31-6)18(23)9-12-25(20,26)14-17/h7,17-20,27,30H,3,8-14H2,1-2,4-6H3/b15-7-/t17-,18+,19+,20+,23-,24+,25+,26-/m1/s1 446.27 BXGC0050537 Licoagroside D C22H24O10 SODZZSVBHUWRIB-VUZMZMPJSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OCC2C3Oc3c2ccc(c3O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H24O10/c1-28-13-5-4-10-12-8-29-14-6-9(2-3-11(14)20(12)32-21(10)17(13)25)30-22-19(27)18(26)16(24)15(7-23)31-22/h2-6,12,15-16,18-20,22-27H,7-8H2,1H3/t12?,15-,16-,18+,19-,20?,22-/m1/s1 (2S,3R,4S,5S,6R)-2-[(10-hydroxy-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 448.14 11972396 BXGC0050538 Sescandelin B C11H10O5 SIGBMSMENCGPQO-UHFFFAOYSA-N OCc1c(C)oc(=O)c2c1cc(O)cc2O InChI=1S/C11H10O5/c1-5-8(4-12)7-2-6(13)3-9(14)10(7)11(15)16-5/h2-3,12-14H,4H2,1H3 6,8-dihydroxy-4-(hydroxymethyl)-3-methylisochromen-1-one 222.05 71435035 BXGC0050539 n.a C30H18O9 QFAPJWSQKUFHAP-UHFFFAOYSA-N OCc1cc(O)c2c(c1)c1c3c4cc(C)cc(c4C(=O)c4c3c(c3c1c(C2=O)c(O)cc3O)c(cc4O)O)O InChI=1S/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31-37H,8H2,1H3 522.1 BXGC0050540 Oenin C23H24O12 PXUQTDZNOHRWLI-WWQUNHJESA-O OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)C(C([C@@H]1O)O)O InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17?,19-,20?,21?,23-/m1/s1 (2S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 494.14 44256977 BXGC0050541 Eucommioside-II C15H26O9 MFWQCQUSLBCVIU-UUQQTNGRSA-N OCC[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CC(=C1CO)CO InChI=1S/C15H26O9/c16-2-1-8-9(5-18)7(4-17)3-10(8)23-15-14(22)13(21)12(20)11(6-19)24-15/h8,10-22H,1-6H2/t8-,10-,11-,12-,13+,14-,15-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1R,2R)-2-(2-hydroxyethyl)-3,4-bis(hydroxymethyl)cyclopent-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 350.16 6325167 BXGC0050542 (+/-)Galabranin C20H20O4 DAWSYIQAGQMLFS-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1OC(CC2=O)c1ccccc1)O)C InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3 5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one 324.14 3144815 CHEMBL488888 BXGC0050543 combretol C20H20O8 SUNUQCQIFHHEOW-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(OC)c(c(c1)OC)OC InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3 5-hydroxy-3,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 388.12 12303802 CHEMBL518300 BXGC0050544 kaempferol C15H10O6 IYRMWMYZSQPJKC-UHFFFAOYSA-M [O-]c1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-olate 285.04 25202062 BXGC0050545 n.a C30H40O4 OIZBVAFIPJABMK-OXTIHWGNSA-N CC(C1=C2C3=C([C@H]([C@@]42CC[C@]2([C@@H]4C2)C(C)C)O)C(=O)[C@H]2[C@](C3=C(C1=O)O)(C)CCCC2(C)C)C InChI=1S/C30H40O4/c1-14(2)17-20-18-19(26(34)30(20)12-11-29(15(3)4)13-16(29)30)23(32)25-27(5,6)9-8-10-28(25,7)21(18)24(33)22(17)31/h14-16,25-26,33-34H,8-13H2,1-7H3/t16-,25+,26+,28+,29+,30-/m0/s1 464.29 BXGC0050546 Sativan C17H18O4 TUXCLJQCYVCGDW-LBPRGKRZSA-N COc1cc(OC)ccc1[C@@H]1COc2c(C1)ccc(c2)O InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1 (3R)-3-(2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 286.12 170570 BXGC0050547 Malasseziazole B C21H12N2O4 NHZVFRKGFQYFIW-UHFFFAOYSA-N O=Cc1c2[nH]c3c(c2c(c2c1c1ccccc1[nH]2)C(=O)C(=O)O)cccc3 InChI=1S/C21H12N2O4/c24-9-12-15-10-5-1-3-7-13(10)23-19(15)17(20(25)21(26)27)16-11-6-2-4-8-14(11)22-18(12)16/h1-9,22-23H,(H,26,27) 2-(6-formyl-5,11-dihydroindolo[3,2-b]carbazol-12-yl)-2-oxoacetic acid 356.08 101746400 BXGC0050548 Poliumoside C35H46O19 YMWRMAOPKNYHMZ-LLVTZOIGSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+ [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 770.26 10373017 50241873 CHEMBL499145 BXGC0050549 kadsurin C25H30O8 QUGMSTJBNZWXQS-SQHYZVFZSA-N COc1cc2C[C@@H](C)[C@@H](C)[C@H](c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1)OC(=O)C InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21-/m1/s1 458.19 171064 CHEMBL559796 BXGC0050550 n.a C56H82O24 JUKUEUOEKLRHAT-NQYCSFKOSA-N CC[C@@]([C@H]1O[C@@]2(OC1=O)[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]1C(=C)CO[C@]2([C@H]1O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O InChI=1S/C56H82O24/c1-12-53(10,67)47-48(66)80-56(79-47)25(5)71-49(39(63)45(56)64)76-40-22(2)20-69-55(46(40)65)23(3)37-35(78-55)19-33-31-14-13-29-17-30(60)18-36(54(29,11)32(31)15-16-52(33,37)9)75-50-42(38(62)34(61)21-68-50)77-51-44(74-28(8)59)43(73-27(7)58 1138.52 21590070 BXGC0050551 melissate C30H60O2 VHOCUJPBKOZGJD-UHFFFAOYSA-M CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)/p-1 triacontanoate 451.45 5461027 BXGC0050552 Glyeurysaponin C42H60O16 PFOWZHHJGPFJOO-AXWGKNCXSA-O O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@@H]1[C@H](OC(=[O+]C2CCC3(C(C2(C)C)CCC2(C3C(=O)C=C3C2(C)CCC2(C3CC(C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]1O)O)C(=O)O InChI=1S/C42H60O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-34-27(48)25(46)28(30(58-34)33(51)52)56-35-26(47)23(44)24(45)29(57-35)32(49)50/h16,19,21-31,35,44-48H,8-15,17H2,1-7H3,(H2-,49,50 (2S,3S,4R,5R)-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-2,3,4,5-tetrahydropyran-1-ium-2-carboxylic acid 821.4 11968520 BXGC0050553 Benzoylgomisin Q C31H36O9 ZEMSHIOAFVYIFX-LLNVXLRBSA-N COc1cc2c(c(c1OC)OC)c1c(cc(c(c1OC)OC)OC)C[C@@H]([C@]([C@H]2OC(=O)c1ccccc1)(C)O)C InChI=1S/C31H36O9/c1-17-14-19-15-21(34-3)25(36-5)27(38-7)23(19)24-20(16-22(35-4)26(37-6)28(24)39-8)29(31(17,2)33)40-30(32)18-12-10-9-11-13-18/h9-13,15-17,29,33H,14H2,1-8H3/t17-,29-,31-/m0/s1 552.24 14605164 BXGC0050554 3alpha,11alpha-Dihydroxylup-20(29)-ene-23,28-dioic acid 28-[6-O-[4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl]-beta-D-glucopyranosyl] ester C48H76O20 JYJSDPJHFJZKFG-CRNRAUGNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3[C@@H](C4)O)(C)CC[C@H]([C@@]5(C)C(=O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H76O20/c1-19(2)21-8-13-48(15-14-45(5)22(28(21)48)16-23(50)38-44(4)11-10-27(51)47(7,42(60)61)26(44)9-12-46(38,45)6)43(62)68-41-35(58)32(55)30(53)25(66-41)18-63-39-36(59)33(56)37(24(17-49)65-39)67-40-34(57)31(54)29(52)20(3)64-40/h20-41,49-59H,1, (1R,3aS,5aR,5bR,7aR,8S,9R,11aS,11bR,12R,13aR,13bR)-3a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9,12-dihydrox 972.49 101606374 BXGC0050555 Pregomisin C22H30O6 RLRKIWSBYUZHIJ-OKILXGFUSA-N COc1c(O)cc(cc1OC)C[C@H]([C@H](Cc1cc(O)c(c(c1)OC)OC)C)C InChI=1S/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3/t13-,14+ 5-[(2S,3R)-4-(3-hydroxy-4,5-dimethoxyphenyl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol 390.2 181796 CHEMBL1081697 BXGC0050556 nostoclide I C21H18Cl2O3 OLAZDNWZIHSQMW-WQRHYEAKSA-N CC(C1=C(Cc2ccccc2)C(=O)O/C/1=C\c1cc(Cl)c(c(c1)Cl)O)C InChI=1S/C21H18Cl2O3/c1-12(2)19-15(8-13-6-4-3-5-7-13)21(25)26-18(19)11-14-9-16(22)20(24)17(23)10-14/h3-7,9-12,24H,8H2,1-2H3/b18-11- 388.06 5468142 CHEMBL1975384 BXGC0050557 hexyl cinnamic aldehyde C15H20O GUUHFMWKWLOQMM-UHFFFAOYSA-N CCCCCCC(=Cc1ccccc1)C=O InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3 2-benzylideneoctanal 216.15 7585 CHEMBL3183766 BXGC0050558 7-Demethoxyegonol Oleate C36H48O5 GIGIGVBVJACSBJ-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCCCc1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2 InChI=1S/C36H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h9-10,20-23,25-27H,2-8,11-19,24,28H2,1H3/b10-9- 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (Z)-octadec-9-enoate 560.35 56600473 50355398 CHEMBL1834809 BXGC0050559 5,7-Dimethoxy-40-Hydroxyflavan C17H18O4 AVMGPGZQJKDABF-HNNXBMFYSA-N COc1cc2O[C@@H](CCc2c(c1)OC)c1ccc(cc1)O InChI=1S/C17H18O4/c1-19-13-9-16(20-2)14-7-8-15(21-17(14)10-13)11-3-5-12(18)6-4-11/h3-6,9-10,15,18H,7-8H2,1-2H3/t15-/m0/s1 4-[(2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]phenol 286.12 14137569 CHEMBL397828 BXGC0050560 3,8-dihydroxy-4-methoxy-2-oxo-2-H-1-benzopyran-5-carboxylic acid C11H8O7 ZWHGKGZEJKYFFJ-UHFFFAOYSA-N COc1c2c(ccc(c2oc(=O)c1O)O)C(=O)O InChI=1S/C11H8O7/c1-17-9-6-4(10(14)15)2-3-5(12)8(6)18-11(16)7(9)13/h2-3,12-13H,1H3,(H,14,15) 3,8-dihydroxy-4-methoxy-2-oxochromene-5-carboxylic acid 252.03 3083044 BXGC0050561 Bulbocodin[bibenzyl] C36H34O6 QFXPPSCDJDJEAX-UHFFFAOYSA-N COc1cc(O)c(c(c1Cc1ccc(cc1)O)CCc1cc(ccc1O)Cc1ccc(cc1)O)Cc1ccc(cc1)O InChI=1S/C36H34O6/c1-42-36-22-35(41)32(20-24-4-12-29(38)13-5-24)31(33(36)21-25-6-14-30(39)15-7-25)16-9-27-19-26(8-17-34(27)40)18-23-2-10-28(37)11-3-23/h2-8,10-15,17,19,22,37-41H,9,16,18,20-21H2,1H3 3-[2-[2-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol 562.24 102316538 BXGC0050562 Heteroclitin B C28H34O8 PZUDCPSZWPLXKT-KAKKMECRSA-N C/C=C(/C(=O)O[C@H]1[C@@H](C)[C@@H](C)Cc2c(c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)\C InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9+/t15-,16-,23-/m0/s1 498.23 102004605 BXGC0050563 Saikosaponin f C48H80O17 SXILFEBNQCRWAL-RDJVAXCRSA-N OCC1OC(OCC2OC(OC3CC[C@@]4(C(C3(C)C)CC[C@]3([C@@H]4CC=C4[C@@]3(C)CC([C@@]3([C@H]4CC(C)(C)CC3)CO)O)C)C)C(C(C2O[C@@H]2OC(C)C(C(C2O)O)O)O)O)C([C@H](C1O)O)O InChI=1S/C48H80O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9,22,24-42,49-59H,10-21H (2S)-2-[6-[[(6aS,6bS,8aS,12aS,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 928.54 44202895 CHEMBL1705923 BXGC0050564 Propanoic acid, 3-(2,3,6-trimethyl-1,4-dioxaspiro[4.4]non-7-yl)-, methyl ester C14H24O4 GRFWLIKOJLKQIX-UHFFFAOYSA-N COC(=O)CCC1CCC2(C1C)OC(C(O2)C)C InChI=1S/C14H24O4/c1-9-12(5-6-13(15)16-4)7-8-14(9)17-10(2)11(3)18-14/h9-12H,5-8H2,1-4H3 methyl 3-(2,3,9-trimethyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanoate 256.17 581270 BXGC0050565 n.a C31H50O4 SCRQJMORGYBWEK-GVEKJLHCSA-N COC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC([C@H](C1)O)(C)C)C InChI=1S/C31H50O4/c1-26(2)17-20-19-9-10-22-28(5)13-12-23(32)27(3,4)21(28)11-14-30(22,7)29(19,6)15-16-31(20,18-24(26)33)25(34)35-8/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,28-,29+,30+,31+/m0/s1 methyl (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 486.37 21633164 BXGC0050566 n.a C39H38O22 GETJVNWBYXAIFC-JPBGGQQDSA-O O=C(C=Cc1ccc(c(c1)O)O)OC[C@@H]1O[C@H](Oc2cc3c(cc(cc3[o+]c2c2ccc(c(c2)O)O)O)O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H38O22/c40-17-9-23-18(24(10-17)58-38-35(53)33(51)32(50)27(60-38)14-56-30(48)12-28(45)46)11-25(37(57-23)16-3-5-20(42)22(44)8-16)59-39-36(54)34(52)31(49)26(61-39)13-55-29(47)6-2-15-1-4-19(41)21(43)7-15/h1-11,26-27,31-36,38-39,49-54H,12-14H2,(H5- 860.2 BXGC0050567 Acorone C15H24O2 AGUISGUERLMHFF-ZJINVJJNSA-N CC([C@H]1C(=O)C[C@@H]([C@]21CCC(C(=O)C2)C)C)C InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10?,11-,14-,15-/m0/s1 (1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione 236.18 11791204 BXGC0050568 n.a C21H29NO8 RNNVXCSFOWGBQP-MJOAACIGSA-N CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13+,16+,20+,21+/m0/s1 423.19 BXGC0050569 n.a C38H56O14 BTKXYYIQKCDSPF-XNCXWTMSSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=CC[C@@H]4[C@@]3(CO)C(=O)C[C@]3([C@@]4(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C)C(C2=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H56O14/c1-18(41)52-33(2,3)12-11-25(43)37(8,49)30-21(42)14-35(6)24-10-9-19-20(38(24,17-40)26(44)15-36(30,35)7)13-22(31(48)34(19,4)5)50-32-29(47)28(46)27(45)23(16-39)51-32/h9,11-12,20-24,27-30,32,39-40,42,45-47,49H,10,13-17H2,1-8H3/b12-11+/t20-, [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methy 736.37 44139484 CHEMBL556527 BXGC0050570 (1E,6E)-1-(3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione C19H16O4 JYTVKRNTTALBBZ-JMQWPVDRSA-N O=C(CC(=O)/C=C/c1cccc(c1)O)/C=C/c1ccc(cc1)O InChI=1S/C19H16O4/c20-16-8-4-14(5-9-16)6-10-18(22)13-19(23)11-7-15-2-1-3-17(21)12-15/h1-12,20-21H,13H2/b10-6+,11-7+ (1E,6E)-1-(3-hydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione 308.1 24808577 BXGC0050571 4-O-(3-nitropropanoyl)corollin C18H24N4O18 JMPKPWBLQUWFHQ-XJWTZCLFSA-N O=C(OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1OC(=O)CCN(=O)=O)OC(=O)CCN(=O)=O)OC(=O)CCN(=O)=O)CCN(=O)=O InChI=1S/C18H24N4O18/c23-11(1-5-19(28)29)36-9-10-15(38-12(24)2-6-20(30)31)16(39-13(25)3-7-21(32)33)17(18(27)37-10)40-14(26)4-8-22(34)35/h10,15-18,27H,1-9H2/t10-,15-,16+,17-,18+/m1/s1 [(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate 584.11 14261126 BXGC0050572 n.a C36H36O19 VPWIBNQGHJUEJI-XDMCCRGWSA-O OC[C@@H]1O[C@H](Oc2cc(O)cc3c2cc(O[C@H]2O[C@@H](COC(=O)C=Cc4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]2O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)35(54-25)52-23-10-16(38)9-22-17(23)11-24(34(51-22)15-3-5-19(40)21(42)8-15)53-36-33(49)31(47)29(45)26(55-36)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43 774.2 BXGC0050573 Azukisaponin III C42H66O15 FXYSHYMHTAACSV-FTHMGGAWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl 810.44 441909 BXGC0050574 Gibberellin A20 C19H24O5 OXFPYCSNYOFUCH-OOCZXUPCSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)C(C5)(O)CC4)CCC[C@@]2(C)C(=O)O3 InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18?,19-/m1/s1 332.16 45109787 BXGC0050575 n.a C30H42O6 PDJLXCBLDTYKBP-SNWHNAKTSA-N CCCCC/C=C/C=C/C(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(31)36-17-20-15-21-24-22(28(24,4)5)14-19(3)29(27(21)34)16-18(2)25(32)30(29,35)26(20)33/h10-13,15-16,19,21-22,24-26,32-33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25+,26-,29+,30-/m1/s1 498.3 12040015 CHEMBL519749 BXGC0050576 n.a C18H38O3S IUOLOMPNSNUSAF-SFHVURJKSA-N CCCCCCCC[C@@H](S(=O)(=O)OCCCC)CCCCC InChI=1S/C18H38O3S/c1-4-7-10-11-12-14-16-18(15-13-8-5-2)22(19,20)21-17-9-6-3/h18H,4-17H2,1-3H3/t18-/m0/s1 334.25 BXGC0050577 Euonymine C38H47NO18 PBFGAFDJVQAMRS-KXCMQXIBSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)25-29(53-21(6)43)38(37,36(30,10)48)57-35(25,9)14-50-34(47)24-12-11-13-39-26(16)24/h11-13,16-17,25,27-32,48H,14-15H2,1-10H3/t16?,17?,25-,27- 805.28 44593671 CHEMBL503447 BXGC0050578 n.a C18H23NO3 ORMXABYRHUTFFE-ACJLOTCBSA-N OCC[C@@](CC(=N[C@@H](c1cccc2c1cccc2)C)O)(O)C InChI=1S/C18H23NO3/c1-13(19-17(21)12-18(2,22)10-11-20)15-9-5-7-14-6-3-4-8-16(14)15/h3-9,13,20,22H,10-12H2,1-2H3,(H,19,21)/t13-,18+/m1/s1 301.17 BXGC0050579 Quercetin 5,4'-dimethyl ether C17H14O7 QTUNBLFELCXAOU-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)OC InChI=1S/C17H14O7/c1-22-11-4-3-8(5-10(11)19)17-16(21)15(20)14-12(23-2)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3 3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-4-one 330.07 15227607 BXGC0050580 Dehydrobufotenine C12H14N2O XRZDSPVDZKCARG-UHFFFAOYSA-O O=C1C=CC2=C3C1=N(C)(C)CCC3=C[NH+]2 InChI=1S/C12H14N2O/c1-14(2)6-5-8-7-13-9-3-4-10(15)12(14)11(8)9/h3-4,7,13H,5-6H2,1-2H3/p+1 203.12 205042 BXGC0050581 Diosgenin acetate C29H44O4 CZCROZIJKBXZDP-CINKSSDWSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C)C InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24+,25+,26?,27+,28+,29-/m1/s1 456.32 50989896 BXGC0050582 n.a C23H46O4Si NVKODTLOGVHURD-HMLINFKKSA-N CCCCC/C=C\C[C@@H]([C@H](CCCCCCCC(=O)OC)OC)O[Si](C)(C)C InChI=1S/C23H46O4Si/c1-7-8-9-10-12-16-19-22(27-28(4,5)6)21(25-2)18-15-13-11-14-17-20-23(24)26-3/h12,16,21-22H,7-11,13-15,17-20H2,1-6H3/b16-12-/t21-,22-/m0/s1 414.32 BXGC0050583 n.a C33H40O20 GTKBXDKMEHYUSU-HQACPATNSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2O)c2oc3cc(O[C@H]4O[C@@H](CO[C@H]5O[C@@H](C)[C@@H]([C@H]([C@@H]5O)O)O)[C@@H]([C@H]([C@@H]4O)O)O)cc(c3c(=O)c2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O20/c1-10-22(38)25(41)28(44)31(48-10)47-9-20-24(40)27(43)29(45)32(53-20)49-12-5-14(36)21-15(37)7-17(50-18(21)6-12)11-2-3-16(13(35)4-11)51-33-30(46)26(42)23(39)19(8-34)52-33/h2-7,10,19-20,22-36,38-46H,8-9H2,1H3/t10-,19-,20-,22-,23-,24-,25+,2 756.21 BXGC0050584 2-Octadecanone C18H36O PJLJQAWUAPNCJC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)C InChI=1S/C18H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19/h3-17H2,1-2H3 octadecan-2-one 268.28 81844 CHEMBL3273576 BXGC0050585 camaroside C23H24O11 AMYHLRMWVVIQBZ-LCSWUFRPSA-N OCC1O[C@@H](Oc2ccc(cc2)c2oc3cc(OC)cc(c3c(=O)c2OC)O)C(C([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-12-7-13(25)16-14(8-12)33-21(22(31-2)18(16)27)10-3-5-11(6-4-10)32-23-20(29)19(28)17(26)15(9-24)34-23/h3-8,15,17,19-20,23-26,28-29H,9H2,1-2H3/t15?,17-,19?,20?,23-/m1/s1 5-hydroxy-3,7-dimethoxy-2-[4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 476.13 44259643 BXGC0050586 6'-O-(4-Hydroxy-trans-cinnamoyl)desglucouzarin C38H50O11 UXTGZQCKFDJZIH-DYBBNMTPSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C38H50O11/c1-36-14-11-25(48-35-34(44)33(43)32(42)29(49-35)20-47-30(40)10-5-21-3-7-24(39)8-4-21)18-23(36)6-9-28-27(36)12-15-37(2)26(13-16-38(28,37)45)22-17-31(41)46-19-22/h3-5,7-8,10,17,23,25-29,32-35,39,42-45H,6,9,11-16,18-20H2,1-2H3/b10-5+/t23-, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 682.34 15118542 BXGC0050587 9.beta.-Acetoxy-3,5,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-2-ene C17H26O2 NYXCFGQULICOMK-UHFFFAOYSA-N CC(=O)OC1CCC23CC1(C)CCC3(C)CC(=C2)C InChI=1S/C17H26O2/c1-12-9-16(4)8-7-15(3)11-17(16,10-12)6-5-14(15)19-13(2)18/h10,14H,5-9,11H2,1-4H3 (2,7,9a-trimethyl-4,5,6,8,9,10-hexahydro-1H-tricyclo[6.3.1.0^{1,5}]dodecan-6-yl) acetate 262.19 595366 BXGC0050588 Cassythidine C19H17NO5 BLQMKAOCFLGRCD-UHFFFAOYSA-N COc1c2OCOc2c2c3c1CCNC3Cc1c2cc2OCOc2c1 InChI=1S/C19H17NO5/c1-21-17-10-2-3-20-12-4-9-5-13-14(23-7-22-13)6-11(9)16(15(10)12)18-19(17)25-8-24-18/h5-6,12,20H,2-4,7-8H2,1H3 339.11 5315733 BXGC0050589 Gaultheroside A C27H36O12 GWDZRGQRNHELQM-LWFMHHKYSA-N OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1CO[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16+,20+,22-,25+,27+/m1/s1 (2S,3S,4R,5S)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol 552.22 9985078 BXGC0050590 n.a C4H4Br4O ZDAIYBKGMCKLDE-REOHCLBHSA-N BrC(=C[C@@H](C(Br)Br)O)Br InChI=1S/C4H4Br4O/c5-3(6)1-2(9)4(7)8/h1-2,4,9H/t2-/m0/s1 383.7 BXGC0050591 Pongamoside A C23H20O9 DJCDSGSDGQRCIB-DFWZABSKSA-N OCC1O[C@@H](Oc2cccc(c2)c2cc(=O)c3c(o2)c2ccoc2cc3)C([C@H]([C@@H]1O)O)O InChI=1S/C23H20O9/c24-10-18-19(26)20(27)21(28)23(32-18)30-12-3-1-2-11(8-12)17-9-15(25)13-4-5-16-14(6-7-29-16)22(13)31-17/h1-9,18-21,23-24,26-28H,10H2/t18?,19-,20+,21?,23-/m1/s1 2-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furo[2,3-h]chromen-4-one 440.11 44257566 BXGC0050592 baohuoside I C27H32O10 PFVZUXQCELCLBL-LVKFHIPRSA-N COc1ccc(cc1)c1oc2c(CCC(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C27H32O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h6-9,11-13,20,22-23,27-30,32-33H,5,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 516.2 6852214 7CA BXGC0050593 Curassavoside A C41H58O13 PKYCKHLMHMYUBV-VZPZNSQGSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C41H58O13/c1-22-34(44)29(49-6)20-33(50-22)54-35-23(2)51-32(19-28(35)43)52-27-13-14-37(4)26(18-27)12-15-40(47)30(37)21-31(53-36(45)25-10-8-7-9-11-25)38(5)39(46,24(3)42)16-17-41(38,40)48/h7-12,22-23,27-35,43-44,46-48H,13-21H2,1-6H3/t22-,23-,27+,28+ [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoa 758.39 24865739 BXGC0050594 n.a C54H80O25 IFGSTKBYVZGKSH-NENJNSOXSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)OC1=C[C@@H]2C(=C[C@@H]([C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O InChI=1S/C54H80O25/c1-20-32(61)36(65)38(67)45(72-20)77-40-35(64)29(76-48-41(34(63)28(18-55)75-48)78-46-39(68)37(66)33(62)21(2)73-46)19-71-47(40)74-27-15-24-23(50(6,7)44(27)69)14-25(57)42-51(8)16-26(58)43(52(51,9)17-31(60)53(24,42)10)54(11,70)30(59)12-13-4 1128.5 BXGC0050595 pulchellamine G C21H31NO6 MMHJUQBMHBENCR-BRTRCFASSA-N CC[C@H]([C@@H](C(=O)O)NC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O)C InChI=1S/C21H31NO6/c1-5-9(2)18(20(25)26)22-8-13-17-15(24)6-10(3)12-7-14(23)11(4)16(12)19(17)28-21(13)27/h9,12-19,22-24H,3-8H2,1-2H3,(H,25,26)/t9-,12+,13+,14+,15+,16+,17-,18+,19-/m1/s1 (2S,3R)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylpentanoic acid 393.22 24862585 CHEMBL517193 BXGC0050596 4,5,6-trihydroxy-7-methylphthalide C9H8O5 RABLYBQDMDORFH-UHFFFAOYSA-N O=C1OCc2c1c(C)c(O)c(c2O)O InChI=1S/C9H8O5/c1-3-5-4(2-14-9(5)13)7(11)8(12)6(3)10/h10-12H,2H2,1H3 4,5,6-trihydroxy-7-methyl-3H-2-benzofuran-1-one 196.04 10420195 BXGC0050597 n.a C30H22O9 FMSQIJANAVPSHL-JHIRXSEKSA-N Oc1ccc(cc1)[C@H]1CCc2c(O1)c1c(cc2O)O[C@]2([C@@H]1C(=O)c1c(O)cc(cc1O2)O)c1ccc(cc1)O InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(29(19)37-22)27-28(36)25-21(35)11-18(33)12-23(25)38-30(27,39-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,27,31-35H,9-10H2/t22-,27+,30+/m1/s1 526.13 BXGC0050598 Suberosin epoxide C15H16O4 JZRVCRZHZQXYDH-CYBMUJFWSA-N COc1cc2oc(=O)ccc2cc1C[C@H]1OC1(C)C InChI=1S/C15H16O4/c1-15(2)13(19-15)7-10-6-9-4-5-14(16)18-12(9)8-11(10)17-3/h4-6,8,13H,7H2,1-3H3/t13-/m1/s1 6-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-one 260.1 11184527 BXGC0050599 tetrandrine C38H42N2O6 WVTKBKWTSCPRNU-XZWHSSHBSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1 622.3 457825 85444 CHEMBL449690 BXGC0050600 picroside II C23H28O13 AKNILCMFRRDTEY-UHFFFAOYSA-N OCC1OC(OC2OC=CC3C2C2(CO)OC2C3OC(=O)c2ccc(c(c2)OC)O)C(C(C1O)O)O InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3 [1a-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxy-3-methoxybenzoate 512.15 3081484 BXGC0050601 negundoside C23H28O12 RFCSGMIUBXUYSE-KOVPNNQNSA-N OC[C@H]1O[C@@H](OC2OC=C(C3C2C(C)(O)CC3)C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)OC(=O)c1ccc(cc1)O InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)9-32-21(15(12)23)35-22-18(17(27)16(26)14(8-24)33-22)34-20(30)10-2-4-11(25)5-3-10/h2-5,9,12,14-18,21-22,24-27,31H,6-8H2,1H3,(H,28,29)/t12?,14-,15?,16-,17-,18-,21?,22+,23?/m1/s1 1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 496.16 102032626 BXGC0050602 n.a C21H24O5 SCBLRKVGVKFQKS-QFBILLFUSA-N COc1cc2OC(C)(C)CCc2c2c1C[C@H](O)[C@H](O2)c1ccc(cc1)O InChI=1S/C21H24O5/c1-21(2)9-8-14-18(26-21)11-17(24-3)15-10-16(23)19(25-20(14)15)12-4-6-13(22)7-5-12/h4-7,11,16,19,22-23H,8-10H2,1-3H3/t16-,19+/m0/s1 356.16 BXGC0050603 n.a C17H30O3 PEIQCRJGEOKDNP-KRWDZBQOSA-N CCCCCCCCCC[C@]1(C)OC(=CC1=O)CCO InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-12-17(2)16(19)14-15(20-17)11-13-18/h14,18H,3-13H2,1-2H3/t17-/m0/s1 282.22 BXGC0050604 n.a C28H24O5 ICAZJMIJEZEDAK-UHFFFAOYSA-N Oc1cc2CCc3cccc(c3)Oc3cc(CCc4ccc(Oc(c1O)c2)cc4)ccc3O InChI=1S/C28H24O5/c29-24-13-10-20-5-4-18-8-11-22(12-9-18)32-27-17-21(15-25(30)28(27)31)7-6-19-2-1-3-23(14-19)33-26(24)16-20/h1-3,8-17,29-31H,4-7H2 440.16 BXGC0050605 (3R)-3beta,4beta,8-Trihydroxytetralin-1-one C10H10O4 HPIFRXWPEZBFHJ-SCZZXKLOSA-N O[C@@H]1CC(=O)c2c([C@@H]1O)cccc2O InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10+/m1/s1 (3R,4S)-3,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one 194.06 42612830 CHEMBL2229113 BXGC0050606 n.a C5H7N3O5.K CZYVTRLVWLNSJV-DKWTVANSSA-M [O-]C(=O)[C@H](Cn1oc(=O)nc1O)N.[K+] InChI=1S/C5H7N3O5.K/c6-2(3(9)10)1-8-4(11)7-5(12)13-8;/h2H,1,6H2,(H,9,10)(H,7,11,12);/q;+1/p-1/t2-;/m0./s1 188.03 BXGC0050607 n.a C20H32 VJVMMXUPZGOBSN-CMKODMSKSA-N C=CC(=CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/t17-,18-,20+/m0/s1 272.25 BXGC0050608 Fagomine C6H13NO3 YZNNBIPIQWYLDM-HSUXUTPPSA-N OC[C@H]1NCC[C@H]([C@@H]1O)O InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1 (2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol 147.09 72259 50240725 CHEMBL108084 BXGC0050609 Excisanin G C20H32O6 HYXNSCPSOANLKF-DIYFCMDQSA-N OC[C@@H]1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(CO)[C@@H](O)CCC1(C)C InChI=1S/C20H32O6/c1-18(2)6-5-14(23)19(9-22)12-4-3-10-11(8-21)17(26)20(12,16(10)25)15(24)7-13(18)19/h10-16,21-25H,3-9H2,1-2H3/t10-,11+,12-,13+,14-,15+,16+,19-,20+/m0/s1 368.22 10714063 BXGC0050610 butyl isobutyl phthalate C16H22O4 UVIVWIFUPKGWGF-UHFFFAOYSA-N CCCCOC(=O)c1ccccc1C(=O)OCC(C)C InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3 1-O-butyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate 278.15 28813 CHEMBL4071043 BXGC0050611 5-Methoxy-N-Methyltryptamine C12H16N2O NFDDCRIHMZGWBP-UHFFFAOYSA-N CNCCc1c[nH]c2c1cc(OC)cc2 InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3 2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine 204.13 16184 50038691 CHEMBL58579 BXGC0050612 (+)-trans-Decursidinol C14H14O5 SLXYBYCLCBXBFK-OLZOCXBDSA-N O=c1ccc2c(o1)cc1c(c2)[C@@H](O)[C@@H](C(O1)(C)C)O InChI=1S/C14H14O5/c1-14(2)13(17)12(16)8-5-7-3-4-11(15)18-9(7)6-10(8)19-14/h3-6,12-13,16-17H,1-2H3/t12-,13+/m1/s1 (3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one 262.08 10355323 BXGC0050613 1-octadecene C18H36 CCCMONHAUSKTEQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC=C InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3 octadec-1-ene 252.28 8217 CHEMBL3187417 BXGC0050614 MCULE-3500593072 C20H28O4 XMJAJFVLHDIEHF-YSDSKTICSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C=CC1=CCOC1=O)C InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1 4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 332.2 2772111 BXGC0050615 oleuropein C25H32O13 RFWGABANNQMHMZ-UHFFFAOYSA-N OCC1OC(OC2OC=C(C(C2=CC)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)C(C(C1O)O)O InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3 methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 540.18 3789874 BXGC0050616 segetalin E C43H56N8O8 PFLNHBDSHKCNNW-OPGKZIRUSA-N Oc1ccc(cc1)C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C([C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C1O)C(C)C)CCC2)O)CC(C)C)O)Cc1c[nH]c2c1cccc2 InChI=1S/C43H56N8O8/c1-24(2)19-31-38(54)48-33(21-27-22-44-30-10-6-5-9-29(27)30)42(58)50-17-7-11-34(50)40(56)45-23-36(53)46-32(20-26-13-15-28(52)16-14-26)39(55)49-37(25(3)4)43(59)51-18-8-12-35(51)41(57)47-31/h5-6,9-10,13-16,22,24-25,31-35,37,44,52H,7-8,11- 812.42 177316 BXGC0050617 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-LUKYLMHMSA-N O[C@H]([C@H]1N(C)C(=O)[C@@H]([C@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16-,17+/m0/s1 (3R,4S,5S)-3-hydroxy-5-[(S)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 10308387 CHEMBL470438 BXGC0050618 UNII-ZL0RFA4E5N component GZIFEOYASATJEH-UMTXDNHDSA-N C27H46O2 GZIFEOYASATJEH-UMTXDNHDSA-N C[C@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22+,27-/m1/s1 (2R)-2,8-dimethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol 402.35 71257536 BXGC0050619 n.a C28H24O14 IGNMNXBNAMBVDH-JBNXNSBISA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C28H24O14/c1-10-20(34)25(41-27(38)12-6-16(32)21(35)17(33)7-12)23(37)28(39-10)42-26-22(36)19-15(31)8-14(30)9-18(19)40-24(26)11-2-4-13(29)5-3-11/h2-10,20,23,25,28-35,37H,1H3/t10-,20-,23+,25+,28-/m0/s1 [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate 584.12 11028294 BXGC0050620 n.a C32H46O4 YEGSYHNTNPSTNB-MDPPOICFSA-N CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C)O)C=C(CC3)C InChI=1S/C32H46O4/c1-8-9-10-11-20-17-24-27(22-16-19(2)12-13-23(22)31(5,6)36-24)28(33)26(20)29(34)35-25-18-21-14-15-32(25,7)30(21,3)4/h16-17,21-23,25,33H,8-15,18H2,1-7H3/t21-,22-,23-,25+,32+/m1/s1 [(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate 494.34 24862528 CHEMBL463644 BXGC0050621 broussoflavonol B C26H28O7 WKVKAWWZXXTJEH-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C)c1ccc(c(c1)O)O InChI=1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one 452.18 480828 BXGC0050622 n.a C11H14O4 DFUGWNKUOJIKNF-MRVPVSSYSA-N COc1cc(cc(c1O)OC)[C@@H](C=C)O InChI=1S/C11H14O4/c1-4-8(12)7-5-9(14-2)11(13)10(6-7)15-3/h4-6,8,12-13H,1H2,2-3H3/t8-/m1/s1 210.09 BXGC0050623 Notoginsenoside B C54H90O24 TXQLFMCRDJSJDN-YKBNHCIXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC(=O)C(=C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C InChI=1S/C54H90O24/c1-22(2)24(58)10-16-54(8,78-48-44(70)40(66)37(63)29(75-48)21-71-46-42(68)38(64)34(60)26(18-55)72-46)23-9-14-53(7)33(23)25(59)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(67)36(62)28(20-57)74-49)77-47-43(69)39(65)35(61)2 (6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H- 1122.58 101704407 BXGC0050624 n.a C10H14O5 SUOLNJBIQBYKHR-XVKPBYJWSA-N OC[C@@H]([C@H](Oc1ccccc1OC)O)O InChI=1S/C10H14O5/c1-14-8-4-2-3-5-9(8)15-10(13)7(12)6-11/h2-5,7,10-13H,6H2,1H3/t7-,10-/m0/s1 214.08 BXGC0050625 Quercetin-3-beta-D-gluco-7-alpha-L-rhamnoside C27H30O16 OTUCXMIQUNROBJ-TTXGJUHDSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26-,27+/m0/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 610.15 11968883 BXGC0050626 n.a C36H40O8 ITAIFBKXEBXGAQ-GMSYNAEYSA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)c2ccccc2)C[C@H]2[C@H](C2(C)C)/C=C(/[C@@]2(C(=O)[C@@H]1[C@@H](OC(=O)c1ccccc1)[C@@H](C)C2)O)\C InChI=1S/C36H40O8/c1-20-19-36(41)21(2)17-26-27(35(26,5)6)18-28(43-33(39)24-13-9-7-10-14-24)22(3)31(42-23(4)37)29(32(36)38)30(20)44-34(40)25-15-11-8-12-16-25/h7-17,20,26-31,41H,3,18-19H2,1-2,4-6H3/b21-17+/t20-,26+,27-,28+,29+,30-,31-,36-/m0/s1 600.27 BXGC0050627 meso-Hannokinol C19H24O4 GZVIQGVWSNEONZ-KDURUIRLSA-N O[C@H](C[C@@H](CCc1ccc(cc1)O)O)CCc1ccc(cc1)O InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2/t18-,19+ (3S,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol 316.17 25763835 CHEMBL1824579 BXGC0050628 n.a C57H92O28 XGJQNJZEKDVFDV-DGCFYJNGSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CC[C@@]3([C@@H]4C[C@@H]([C@H]3C(=O)C)OC(=O)CC[C@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1 InChI=1S/C57H92O28/c1-21(20-75-51-44(71)41(68)37(64)31(17-58)80-51)7-10-34(62)79-30-16-29-27-9-8-25-15-26(11-13-56(25,5)28(27)12-14-57(29,6)35(30)22(2)61)78-55-50(85-52-45(72)40(67)36(63)23(3)76-52)49(39(66)33(19-60)82-55)84-53-47(74)43(70)48(24(4)77-53)8 1224.58 BXGC0050629 12-Deoxyisodomedin C22H32O7 OJUPVBIXFGJPEJ-HUIAWTKHSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H](C1(C)C)C[C@H]([C@]13[C@H]2C[C@H](O)[C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C22H32O7/c1-9-17-11(24)6-13-21(5)12(7-15(26)22(13,18(9)27)19(17)28)20(3,4)16(8-14(21)25)29-10(2)23/h11-17,19,24-26,28H,1,6-8H2,2-5H3/t11-,12+,13-,14-,15+,16-,17+,19+,21+,22-/m0/s1 408.21 44179098 CHEMBL559923 BXGC0050630 Subavenoside E C25H30O9 OZQFFZHCPIKJER-NHTNDUFYSA-N COCC1=CCc2c(c3c1cc(OC)c(c3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)ccc(c2)OC InChI=1S/C25H30O9/c1-30-12-14-5-4-13-8-15(31-2)6-7-16(13)18-10-20(19(32-3)9-17(14)18)33-25-24(29)23(28)22(27)21(11-26)34-25/h5-10,21-29H,4,11-12H2,1-3H3/t21-,22-,23+,24-,25-/m1/s1 (2S,3R,4S,5S,6R)-2-[[3,9-dimethoxy-5-(methoxymethyl)-7H-dibenzo[1,3-d:3',4'-g][7]annulen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 474.19 71451248 CHEMBL2152484 BXGC0050631 n.a C16H26 CBSRFDQDBGGSEA-HZPDHXFCSA-N CC(=C1CC[C@@]2([C@@](C1)(C)C(=C)CCC2)C)C InChI=1S/C16H26/c1-12(2)14-8-10-15(4)9-6-7-13(3)16(15,5)11-14/h3,6-11H2,1-2,4-5H3/t15-,16-/m1/s1 218.2 BXGC0050632 Silybin B C25H22O10 SEBFKMXJBCUCAI-WAABAYLZSA-N OC[C@@H]1Oc2ccc(cc2O[C@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1 (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 482.12 1548994 50088491 CHEMBL592675 BXGC0050633 2-O-beta-D-Glucopyranosyl-1-O-hexanoyl-beta-D-glucopyranose C18H32O12 DLGIBAXSKSVPSU-CKNAGHCZSA-N CCCCCC(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C18H32O12/c1-2-3-4-5-10(21)29-18-16(14(25)12(23)9(7-20)28-18)30-17-15(26)13(24)11(22)8(6-19)27-17/h8-9,11-20,22-26H,2-7H2,1H3/t8-,9-,11-,12-,13+,14+,15-,16-,17+,18+/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] hexanoate 440.19 16680919 CHEMBL388745 BXGC0050634 Cepharamine C19H23NO4 RARWEROUOQPTCJ-RBUKOAKNSA-N COC1=C[C@@]23CCc4c([C@@]3(CC1=O)CCN2C)c(O)c(cc4)OC InChI=1S/C19H23NO4/c1-20-9-8-18-10-13(21)15(24-3)11-19(18,20)7-6-12-4-5-14(23-2)17(22)16(12)18/h4-5,11,22H,6-10H2,1-3H3/t18-,19+/m0/s1 329.16 12302744 BXGC0050635 Naphthoquinone VI C15H14O5 KGIQEUTUJPXAKQ-UHFFFAOYSA-N OC1CC(C)(C)OC2=C1C(=O)c1c(C2=O)c(O)ccc1 InChI=1S/C15H14O5/c1-15(2)6-9(17)11-12(18)7-4-3-5-8(16)10(7)13(19)14(11)20-15/h3-5,9,16-17H,6H2,1-2H3 4,9-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione 274.08 5320008 BXGC0050636 n.a C27H42O3 WQLVFSAGQJTQCK-YVOQUZMQSA-N C[C@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1 414.31 BXGC0050637 Farinosin C15H18O4 CYMAWWCMMZZOTB-KJMJJSJTSA-N O=C1C=C[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)[C@]1(C)O)C InChI=1S/C15H18O4/c1-8-9-6-10-12(19-13(17)15(10,3)18)7-14(9,2)5-4-11(8)16/h4-5,9-10,12,18H,1,6-7H2,2-3H3/t9-,10-,12+,14+,15+/m0/s1 (3R,3aS,4aR,8aS,9aR)-3-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione 262.12 442240 BXGC0050638 n.a C17H16O6 ZDQFBBITMZMGIV-GFCCVEGCSA-N COc1c(ccc(c1OC)O)[C@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C17H16O6/c1-21-16-10(5-6-13(19)17(16)22-2)12-8-23-14-7-9(18)3-4-11(14)15(12)20/h3-7,12,18-19H,8H2,1-2H3/t12-/m1/s1 316.09 BXGC0050639 (3R,3aS,7S,8aR)-3,6,8,8-tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulene C15H24 IRAQOCYXUMOFCW-COMQUAJESA-N CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@H]2CC[C@H]3C InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13-,15+/m1/s1 204.19 60147472 BXGC0050640 Ergosterine C28H44O DNVPQKQSNYMLRS-UHFFFAOYSA-N OC1CCC2(C(=CC=C3C2CCC2(C3CCC2C(C=CC(C(C)C)C)C)C)C1)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 396.34 247705 CHEMBL3185842 BXGC0050641 (?)-Davidiol A C42H32O9 QDEHKEFWCRAFDN-ZYLOEWDGSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@@H]2c3c4[C@H]1[C@@H](c1cc(O)cc(c1)O)[C@@H](c4c(cc3O[C@H]2c1ccc(cc1)O)O)c1ccc(cc1)O)O InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34+,35-,37+,40+,42-/m0/s1 680.2 101383933 CHEMBL3747544 BXGC0050642 Teracrylshikonin C23H26O6 OHRCEQTZXISPOL-LJQANCHMSA-N O=C(O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)CC(=C(C)C)C InChI=1S/C23H26O6/c1-12(2)6-9-19(29-20(27)10-14(5)13(3)4)15-11-18(26)21-16(24)7-8-17(25)22(21)23(15)28/h6-8,11,19,24-25H,9-10H2,1-5H3/t19-/m1/s1 [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3,4-dimethylpent-3-enoate 398.17 15931504 BXGC0050643 n.a C15H24O WCDMDNMOIJQPML-IKSZGEOFSA-N CC1=C[C@]2([C@@]3([C@@]1(C)CC[C@H]3C)[C@@H](CC2)O)C InChI=1S/C15H24O/c1-10-5-8-14(4)11(2)9-13(3)7-6-12(16)15(10,13)14/h9-10,12,16H,5-8H2,1-4H3/t10-,12-,13+,14+,15+/m1/s1 220.18 BXGC0050644 (1R)-1,2,3,4,4abeta,8abeta-Hexahydro-1alpha-hydroxy-4alpha-isopropyl-1,6-dimethylnaphthalen-7(8H)-one C15H24O2 XZKNRQNOZWYUMT-UKTARXLSSA-N CC([C@H]1CC[C@@]([C@@H]2[C@H]1C=C(C)C(=O)C2)(C)O)C InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12+,13+,15-/m1/s1 236.18 10847433 CHEMBL412697 BXGC0050645 Kalopanaxsaponin B C59H96O26 RYHDIBJJJRNDSX-MCGLQMIESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1 InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S, 1220.62 11491905 CHEMBL1910840 BXGC0050646 oleyl alcohol C18H36O ALSTYHKOOCGGFT-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCO InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9- (Z)-octadec-9-en-1-ol 268.28 5284499 CHEMBL2105350 BXGC0050647 Neonootkatol C20H26O3 LCCOXVDJFONGRT-UHFFFAOYSA-N COc1cc(ccc1O)CC(CCCCCc1ccccc1)O InChI=1S/C20H26O3/c1-23-20-15-17(12-13-19(20)22)14-18(21)11-7-3-6-10-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,15,18,21-22H,3,6-7,10-11,14H2,1H3 4-(2-hydroxy-7-phenylheptyl)-2-methoxyphenol 314.19 5320105 BXGC0050648 n.a C32H22O10 AZTWJSLPBADTFR-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)O)O InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)25-13-23(37)31-28(41-25)14-21(35)29(32(31)38)19-9-16(5-8-24(19)40-2)26-12-22(36)30-20(34)10-17(33)11-27(30)42-26/h3-14,33-35,38H,1-2H3 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one 566.12 11649838 BXGC0050649 Oxypeucedanin C16H16O5 KUEXEFAECRHRKN-AWEZNQCLSA-N O=C1Oc2c(C1)cc1c(c2)OCC=C1OC[C@@H]1OC1(C)C InChI=1S/C16H16O5/c1-16(2)14(21-16)8-19-11-3-4-18-13-7-12-9(5-10(11)13)6-15(17)20-12/h3,5,7,14H,4,6,8H2,1-2H3/t14-/m0/s1 5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-3,7-dihydrofuro[3,2-g]chromen-2-one 288.1 24721547 BXGC0050650 1,5-Heptadiene, 2,5-dimethyl-3-methylene- C10H16 NUVZHUHADLUEJS-RMKNXTFCSA-N C/C=C(/CC(=C)C(=C)C)\C InChI=1S/C10H16/c1-6-9(4)7-10(5)8(2)3/h6H,2,5,7H2,1,3-4H3/b9-6+ (5E)-2,5-dimethyl-3-methylidenehepta-1,5-diene 136.13 5362891 BXGC0050651 Cryptotanshinone C19H20O3 GVKKJJOMQCNPGB-JTQLQIEISA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 (1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 296.14 160254 57938 CHEMBL187460 BXGC0050652 12R,13R-Hydroxyandrographilide C20H32O6 NLYQWYLWLQBMPF-OECGOHCASA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C[C@H]([C@@H]1[C@H](O)COC1=O)O)C InChI=1S/C20H32O6/c1-11-4-5-15-19(2,7-6-16(24)20(15,3)10-21)12(11)8-13(22)17-14(23)9-26-18(17)25/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13-,14-,15+,16-,17-,19+,20+/m1/s1 (3R,4S)-3-[(1R)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one 368.22 24879277 CHEMBL467946 BXGC0050653 (?)-Erycibelline C7H13NO2 GXCZZQGJZNJSBW-UCROKIRRSA-N O[C@H]1CC[C@H]2N[C@@H]1[C@H](O)C2 InChI=1S/C7H13NO2/c9-5-2-1-4-3-6(10)7(5)8-4/h4-10H,1-3H2/t4-,5+,6-,7+/m1/s1 (1R,4S,5S,6R)-8-azabicyclo[3.2.1]octane-4,6-diol 143.09 21121210 BXGC0050654 Spiraformin C C23H26O6 ILICYNOMBXDZTR-UKTHLTGXSA-N CCCCOC(=O)CCc1ccc(cc1)Oc1cc(/C=C/C(=O)OC)ccc1O InChI=1S/C23H26O6/c1-3-4-15-28-23(26)14-8-17-5-10-19(11-6-17)29-21-16-18(7-12-20(21)24)9-13-22(25)27-2/h5-7,9-13,16,24H,3-4,8,14-15H2,1-2H3/b13-9+ butyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate 398.17 11350041 BXGC0050655 N-Desmethyl-8alpha-ethoxypretazettine C19H23NO5 DWXXGLPEQMCHLG-HPCYMTJXSA-N CCO[C@H]1O[C@H]2CN[C@@H]3[C@@]2(c2c1cc1OCOc1c2)C=C[C@H](C3)OC InChI=1S/C19H23NO5/c1-3-22-18-12-7-14-15(24-10-23-14)8-13(12)19-5-4-11(21-2)6-16(19)20-9-17(19)25-18/h4-5,7-8,11,16-18,20H,3,6,9-10H2,1-2H3/t11-,16+,17+,18+,19+/m1/s1 345.16 15483835 BXGC0050656 n.a C30H46O4 QDZJXGADUBRLJZ-NMGCAHQKSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@@]1(OC3=O)[C@H]3O[C@H]3[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O InChI=1S/C30H46O4/c1-16-8-13-29-15-14-28(7)27(6)12-9-18-25(3,4)19(31)10-11-26(18,5)22(27)20-23(33-20)30(28,34-24(29)32)21(29)17(16)2/h16-23,31H,8-15H2,1-7H3/t16-,17+,18+,19+,20+,21-,22-,23+,26+,27-,28+,29+,30-/m1/s1 470.34 15598293 BXGC0050657 Dehydrokuanoniamine B C23H20N4OS MNFNXENJKFDCLJ-UHFFFAOYSA-N CC(=CC(=NCCc1c2scnc2c2c3c1[nH]c1ccccc1c3ccn2)O)C InChI=1S/C23H20N4OS/c1-13(2)11-18(28)24-9-8-16-20-19-15(14-5-3-4-6-17(14)27-20)7-10-25-21(19)22-23(16)29-12-26-22/h3-7,10-12,27H,8-9H2,1-2H3,(H,24,28) 400.14 10431121 CHEMBL124083 BXGC0050658 Kanzonol X C25H30O4 KZTSESJJLOEXBX-SFHVURJKSA-N CC(=CCc1c(O)ccc2c1OC[C@H](C2)c1ccc(c(c1O)CC=C(C)C)O)C InChI=1S/C25H30O4/c1-15(2)5-8-20-22(26)12-10-19(24(20)28)18-13-17-7-11-23(27)21(9-6-16(3)4)25(17)29-14-18/h5-7,10-12,18,26-28H,8-9,13-14H2,1-4H3/t18-/m0/s1 4-[(3R)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol 394.21 10046166 CHEMBL606241 BXGC0050659 n.a C26H28O7 SAYLVVWOWASTOM-UHFFFAOYSA-N COc1cc(O)c(cc1c1oc2cc(O)c(c(c2c(=O)c1CC=C(C)C)O)CC=C(C)C)O InChI=1S/C26H28O7/c1-13(2)6-8-15-18(27)11-22-23(24(15)30)25(31)16(9-7-14(3)4)26(33-22)17-10-19(28)20(29)12-21(17)32-5/h6-7,10-12,27-30H,8-9H2,1-5H3 452.18 BXGC0050660 (7R)-7-Hydroxylariciresinol C20H24O7 MWQRAOGWLXTMIC-WZBLMQSHSA-N OC[C@@H]1[C@H](OC[C@@H]1[C@H](c1ccc(c(c1)OC)O)O)c1ccc(c(c1)OC)O InChI=1S/C20H24O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,19-24H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1 4-[(2S,3R,4R)-4-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol 376.15 10022393 50335918 CHEMBL1668112 BXGC0050661 Stenine C17H27NO2 ROIHYOJMCBKEER-PXAKHZPESA-N CC[C@H]1[C@H]2OC(=O)[C@H]([C@H]2[C@H]2[C@@H]3[C@H]1CCCCN3CC2)C InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16+/m0/s1 277.2 11601553 BXGC0050662 n.a C15H11O7 MICMWLZYOSRUAQ-UHFFFAOYSA-N OC1=C[C]2OC(=C(C(=O)C2=C(C1)O)O)c1ccc(c(c1)O)O InChI=1S/C15H11O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-3,5,16-19,21H,4H2 304.06 BXGC0050663 n.a C21H26O7 ISTMZKUQIYPSSB-TZBRBGMUSA-N CCO[C@@H]1O[C@H]2C=C1C[C@H](OC(=O)C(=C)C)[C@H]1C(=C)C(=O)O[C@@H]1[C@H]1[C@](C2)(C)O1 InChI=1S/C21H26O7/c1-6-24-20-12-7-13(25-20)9-21(5)17(28-21)16-15(11(4)19(23)27-16)14(8-12)26-18(22)10(2)3/h7,13-17,20H,2,4,6,8-9H2,1,3,5H3/t13-,14-,15+,16-,17-,20+,21+/m0/s1 390.17 BXGC0050664 viridicatol C15H11NO3 QIJIOTTYIGBOQA-UHFFFAOYSA-N Oc1cccc(c1)c1c(O)c(O)nc2c1cccc2 InChI=1S/C15H11NO3/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)16-15(19)14(13)18/h1-8,17-18H,(H,16,19) 3-hydroxy-4-(3-hydroxyphenyl)-1H-quinolin-2-one 253.07 115033 BXGC0050665 12alpha,14beta-dihydroxy-2alpha,3beta-(tetrahydro-3',5'-dihydroxy-4'-methoxy-6'-methyl-2H-pyran-2',4'-diylbisoxy)-card-4,20-dienolid C30H42O10 HXGMFJRXSKVMIO-FVJKJAGZSA-N CO[C@@]12O[C@@H]3C=C4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O[C@@H]([C@H]1O)O[C@H]([C@H]2O)C)C)C[C@@H]([C@]1([C@]5(O)CC[C@@H]1C1=COC(=O)C1)C)O InChI=1S/C30H42O10/c1-14-24(33)30(36-4)25(34)26(38-14)39-21-12-27(2)16(10-20(21)40-30)5-6-18-19(27)11-22(31)28(3)17(7-8-29(18,28)35)15-9-23(32)37-13-15/h10,13-14,17-22,24-26,31,33-35H,5-9,11-12H2,1-4H3/t14-,17+,18+,19-,20+,21+,22-,24+,25+,26-,27-,28-,29-, 562.28 101361785 BXGC0050666 3Alpha-Acetoxyurs-12-En-27-Oic Acid C32H50O4 ZRCFPJAOYIOKMF-JXTAAYRQSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C(=O)O)C)C InChI=1S/C32H50O4/c1-19-11-14-29(6)17-18-32(27(34)35)22(26(29)20(19)2)9-10-24-30(7)15-13-25(36-21(3)33)28(4,5)23(30)12-16-31(24,32)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25-,26+,29-,30+,31-,32-/m1/s1 (1S,2R,4aR,6aR,6aR,6bR,8aR,10R,12aR,14bR)-10-acetyloxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid 498.37 45270728 CHEMBL549628 BXGC0050667 Borassoside C C45H72O18 HMDYSOWCVAYVMA-HQYSTUFRSA-N OC[C@@H]1CO[C@]2([C@H](C1)O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C InChI=1S/C45H72O18/c1-18-30-27(63-45(18)29(48)12-21(15-46)17-56-45)14-26-24-7-6-22-13-23(8-10-43(22,4)25(24)9-11-44(26,30)5)59-42-39(62-41-36(54)34(52)32(50)20(3)58-41)37(55)38(28(16-47)60-42)61-40-35(53)33(51)31(49)19(2)57-40/h6,18-21,23-42,46-55H,7-17H2 900.47 102155845 BXGC0050668 hypoloside B C32H40O11 DVWGIWHUFAGTJO-YBOHLSKRSA-N OC[C@H]1O[C@@H](OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C InChI=1S/C32H40O11/c1-17-14-32(16-29(3,4)27(38)26(32)30(5,39)31(17)12-13-31)43-28-25(40-18(2)34)23(37)24(21(15-33)41-28)42-22(36)11-8-19-6-9-20(35)10-7-19/h6-11,14,21,23-26,28,33,35,37,39H,12-13,15-16H2,1-5H3/b11-8+/t21-,23+,24-,25-,26?,28+,30?,32?/m1/s1 [(2R,3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-(7-hydroxy-2,2,5,7-tetramethyl-1-oxospiro[3,7a-dihydroindene-6,1'-cyclopropane]-3a-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 600.26 6440016 BXGC0050669 Hemiphloin C21H22O10 QKPKGDDHOGIEOO-PXECAZGPSA-N OCC1OC(C(C(C1O)O)O)c1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O InChI=1S/C21H22O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-4,6,12,14,17,19-23,25-29H,5,7H2/t12-,14?,17?,19?,20?,21?/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 434.12 42607890 BXGC0050670 aromoline C36H38N2O6 LFFQVHXIFJLJSP-IZLXSDGUSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1O)OC)C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1 594.27 362574 CHEMBL508781 BXGC0050671 buergerinin F C9H14O3 VDNOJCIJTVZCTC-VGMNWLOBSA-N C[C@@]12OCC[C@]3(O2)[C@@H](C1)OCC3 InChI=1S/C9H14O3/c1-8-6-7-9(12-8,2-4-10-7)3-5-11-8/h7H,2-6H2,1H3/t7-,8+,9+/m1/s1 170.09 11367239 BXGC0050672 n.a C24H41NO ZTNBSFMIFOLVCM-JTCGHGQRSA-N CO[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19+,20+,21+,22+,23-,24+/m0/s1 359.32 BXGC0050673 Ecdysterone-3-O-beta-D-glucopyranoside C32H52O12 URJMWFNPCOONII-CNXAWSBNSA-N OC[C@H]1O[C@@H](OC2CC3C(=O)C=C4C(C3(CC2O)C)CCC2(C4(O)CCC2C(C(CCC(O)(C)C)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H52O12/c1-29(2,41)8-7-19(34)24(37)16-6-10-32(42)17-11-20(35)18-12-22(43-28-27(40)26(39)25(38)23(14-33)44-28)21(36)13-30(18,3)15(17)5-9-31(16,32)4/h11,15-16,18-19,21-28,33-34,36-42H,5-10,12-14H2,1-4H3/t15?,16?,18?,19?,21?,22?,23-,24?,25-,26+,27 2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(1,2,5-trihydroxy-5-methylhexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 628.35 5316998 BXGC0050674 nigrumnin II C55H88O27 MVNPCFRHJXMCMA-MENRLZMASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@]3(O)[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O) InChI=1S/C55H88O27/c1-20-8-11-54(73-17-20)22(3)55(70)33(82-54)14-27-25-7-6-23-12-24(9-10-52(23,4)26(25)13-32(60)53(27,55)5)75-50-45(80-49-41(68)38(65)34(61)21(2)74-49)42(69)43(31(16-57)77-50)78-51-46(81-48-40(67)36(63)29(59)19-72-48)44(37(64)30(15-56)76-5 1180.55 10630134 BXGC0050675 nona-2,6-dien-1-ol C9H16O AMXYRHBJZOVHOL-DYWGDJMRSA-N CC/C=C/CC/C=C/CO InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3+,8-7+ (2E,6E)-nona-2,6-dien-1-ol 140.12 5320191 BXGC0050676 Hispaglabridin B C25H26O4 CJUFYKORDZSOLF-INIZCTEOSA-N Oc1c(ccc2c1C=CC(O2)(C)C)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1 6-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol 390.18 15228661 CHEMBL464582 BXGC0050677 n.a C20H20O5 YMKQULZUUJUBPP-ZGXWSNOMSA-N Cc1ccc2c(c1)O[C@@H]([C@]12CC[C@]2([C@@H](O1)Oc1c2ccc(c1)C)O)O InChI=1S/C20H20O5/c1-11-3-5-13-15(9-11)24-18-19(13,22)7-8-20(25-18)14-6-4-12(2)10-16(14)23-17(20)21/h3-6,9-10,17-18,21-22H,7-8H2,1-2H3/t17-,18+,19-,20+/m0/s1 340.13 BXGC0050678 Yuanhuaoate A C30H34O10 GDWDWIGWELJGOH-ITWSDQFZSA-N CCC(=O)O[C@H]1[C@H](C)[C@]23OC4(O[C@@]1(C(=C)C)[C@H]([C@H]2[C@H]1O[C@]1([C@@H]([C@@]1([C@@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1 InChI=1S/C30H34O10/c1-6-19(32)36-22-16(5)29-18-12-15(4)21(33)27(18,35)25(34)26(13-31)23(37-26)20(29)24-28(22,14(2)3)39-30(38-24,40-29)17-10-8-7-9-11-17/h7-12,16,18,20,22-25,31,34-35H,2,6,13H2,1,3-5H3/t16-,18-,20+,22-,23+,24-,25-,26+,27-,28+,29+,30?/m0/s1 554.22 101482668 BXGC0050679 n.a C30H38O15 OFNCUIXPAFLTJZ-DJNSXILMSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)ccc1O InChI=1S/C30H38O15/c1-14-23(35)25(37)26(38)30(43-14)45-28-24(36)21(13-42-22(34)8-5-15-4-7-18(32)20(12-15)40-2)44-29(27(28)39)41-10-9-16-3-6-17(31)19(33)11-16/h3-8,11-12,14,21,23-33,35-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28-,29+,30+/m0/s 638.22 BXGC0050680 Neocarthamin C21H22O11 UBFTZAGDGOMJQE-SACPXRHSSA-N OC[C@H]1O[C@@H](Oc2c3C(=O)C[C@H](Oc3cc(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1 (2S)-6,7-dihydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 46173973 BXGC0050681 n.a C27H30O16 FYBMGZSDYDNBFX-PEJNBREASA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15-,17+,18+,20-,21+,22-,25-,26+,27+/m1/s1 610.15 BXGC0050682 2-(2-methylpropyl)-4-propan-2-yl-3H-imidazole C10H18N2 UMPRAKALVYBCJZ-UHFFFAOYSA-N CC(Cc1ncc([nH]1)C(C)C)C InChI=1S/C10H18N2/c1-7(2)5-10-11-6-9(12-10)8(3)4/h6-8H,5H2,1-4H3,(H,11,12) 2-(2-methylpropyl)-5-propan-2-yl-1H-imidazole 166.15 9855571 BXGC0050683 Arisanschinin N C28H34O9 BKGUPIVDQHHVMV-ZQJDBEKWSA-N C/C=C(\C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28+/m0/s1 514.22 5321171 CHEMBL2313594 BXGC0050684 asperulosidic acid C18H24O12 DGDWCRWJRNMRKX-DILZHRMZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 432.13 11968867 50202632 CHEMBL460030 BXGC0050685 n.a C14H22O LMGUWOKULYXROK-QJRXBVQLSA-N O[C@@H]1[C@H]2CCC[C@@H]1[C@@H]1C[C@H]2C=C1C(C)C InChI=1S/C14H22O/c1-8(2)12-6-9-7-13(12)11-5-3-4-10(9)14(11)15/h6,8-11,13-15H,3-5,7H2,1-2H3/t9-,10+,11-,13+,14-/m1/s1 206.17 BXGC0050686 ikarisoside B C32H38O15 FWINXQRXURMYOG-PAGOZVFHSA-N OCC1O[C@@H](O[C@@H]2[C@@H](OC([C@@H](C2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)O)[C@@H](C([C@@H]1O)O)O InChI=1S/C32H38O15/c1-12(2)4-9-16-17(35)10-18(36)20-23(39)29(27(45-28(16)20)14-5-7-15(34)8-6-14)46-32-30(25(41)21(37)13(3)43-32)47-31-26(42)24(40)22(38)19(11-33)44-31/h4-8,10,13,19,21-22,24-26,30-38,40-42H,9,11H2,1-3H3/t13?,19?,21-,22+,24?,25?,26+,30-,31- 3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 662.22 44258785 BXGC0050687 n.a C22H34NO3 VHYNDKNEYPBFHC-XDEJNNPESA-N CC(=CC[N@+]12CCO[C@@]32[C@@H]2OC(=O)[C@@H]([C@@H]2C(C)C)[C@H]2[C@@]3([C@@H](C1)CC2)C)C InChI=1S/C22H34NO3/c1-13(2)8-9-23-10-11-25-22(23)19-17(14(3)4)18(20(24)26-19)16-7-6-15(12-23)21(16,22)5/h8,14-19H,6-7,9-12H2,1-5H3/q+1/t15-,16+,17+,18-,19-,21+,22+,23+/m1/s1 360.25 BXGC0050688 2-(4-Hydroxyphenyl)-5-(1-propenyl)benzofuran-3-carbaldehyde C18H14O3 ARTAZCYFMYXCAG-NSCUHMNNSA-N C/C=C/c1ccc2c(c1)c(C=O)c(o2)c1ccc(cc1)O InChI=1S/C18H14O3/c1-2-3-12-4-9-17-15(10-12)16(11-19)18(21-17)13-5-7-14(20)8-6-13/h2-11,20H,1H3/b3-2+ 2-(4-hydroxyphenyl)-5-[(E)-prop-1-enyl]-1-benzofuran-3-carbaldehyde 278.09 14213216 BXGC0050689 Pyridine, (E)- C22H30ClN3 FIDFDSHBKIWNIN-JLHYYAGUSA-N CCN(CCCC(N=c1cc[nH]c(c1)/C=C/c1ccc(cc1)Cl)C)CC InChI=1S/C22H30ClN3/c1-4-26(5-2)16-6-7-18(3)25-22-14-15-24-21(17-22)13-10-19-8-11-20(23)12-9-19/h8-15,17-18H,4-7,16H2,1-3H3,(H,24,25)/b13-10+ 4-N-[2-[(E)-2-(4-chlorophenyl)ethenyl]pyridin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine 371.21 5351244 CHEMBL2001157 BXGC0050690 RUSCIN C44H68O17 KEBKEYDWZYNHHS-KNQIUGTDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@@H]3C[C@H](O)CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]3([C@H]5C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CCC(=C)CO3)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H68O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(32(49)26(47)17-54-41)60-40-36(53)37(31(48)20(3)56-40)59-39-35(52)34(51)33(50)28(15-45)57-39/h6,19-20,22-41,45-53H,1,7-17H2,2-5 868.45 13935613 BXGC0050691 Withalongolide K C33H46O10 QYYMGJGFQVRKJA-RMHZGSCISA-N OC[C@H]1O[C@@H](OCC2=C(C)C(=O)O[C@H](C2)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H](c3c2c(O)ccc3)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H46O10/c1-15-17(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)21-7-8-22-20-12-24(36)19-5-4-6-23(35)27(19)18(20)9-10-33(21,22)3/h4-6,16,18,20-22,24-26,28-30,32,34-39H,7-14H2,1-3H3/t16-,18-,20+,21+,22-,24-,25+,26+,28+,29-,30+, 602.31 56926207 CHEMBL1934463 BXGC0050692 5-Hydroxycoumarin C9H6O3 CDHSCTCRBLLCBJ-UHFFFAOYSA-N O=c1ccc2c(o1)cccc2O InChI=1S/C9H6O3/c10-7-2-1-3-8-6(7)4-5-9(11)12-8/h1-5,10H 5-hydroxychromen-2-one 162.03 5318179 CHEMBL452422 BXGC0050693 6-Hydroxyramulosin C10H14O4 VXOJVQJURAQQOK-FSDSQADBSA-N O[C@@H]1C[C@H]2C[C@@H](C)OC(=O)C2=C(C1)O InChI=1S/C10H14O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h5-7,11-12H,2-4H2,1H3/t5-,6-,7-/m1/s1 (3R,4aS,6R)-6,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one 198.09 54707040 BXGC0050694 gorgosterol C30H50O YRPMZHRSQIFCLR-PVNJCSFGSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H]([C@H]2C[C@]2(C)[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1 (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 426.39 52931413 BXGC0050695 n.a C15H20BrClO2 OTYKIZCAJLUGLI-ONAWRNRTSA-N CC(=C)[C@@H]1O[C@@H]2[C@]3(C1)[C@@](O2)(C)[C@@H](Cl)C=C(C3(C)C)Br InChI=1S/C15H20BrClO2/c1-8(2)9-7-15-12(18-9)19-14(15,5)11(17)6-10(16)13(15,3)4/h6,9,11-12H,1,7H2,2-5H3/t9-,11+,12+,14-,15+/m1/s1 346.03 23426795 BXGC0050696 n.a C27H42O3 WQLVFSAGQJTQCK-WVGASEPLSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21+,22-,23-,24-,25-,26-,27+/m0/s1 414.31 BXGC0050697 Aristolamide C17H13NO4 WRICUAQTIAJGKC-UHFFFAOYSA-N COc1cccc2c1ccc1c2c2OCOc2cc1C(=N)O InChI=1S/C17H13NO4/c1-20-13-4-2-3-10-9(13)5-6-11-12(17(18)19)7-14-16(15(10)11)22-8-21-14/h2-7H,8H2,1H3,(H2,18,19) 8-methoxynaphtho[2,1-g][1,3]benzodioxole-5-carboxamide 295.08 53320351 CHEMBL1684821 BXGC0050698 Gomisin S C24H32O7 LRRQVPSJFUEMDR-KQHSUYLTSA-N COc1cc2C[C@H](C)[C@H](C)[C@H](c3c(c2c(c1OC)OC)c(OC)c(c(c3)OC)OC)O InChI=1S/C24H32O7/c1-12-9-14-10-16(26-3)21(28-5)23(30-7)18(14)19-15(20(25)13(12)2)11-17(27-4)22(29-6)24(19)31-8/h10-13,20,25H,9H2,1-8H3/t12-,13-,20+/m0/s1 432.21 5317811 BXGC0050699 \N C13H8O6 MUWSBAZQOGXKJK-UHFFFAOYSA-N Oc1ccc2c(c1O)oc1c(c2=O)ccc(c1O)O InChI=1S/C13H8O6/c14-7-3-1-5-9(16)6-2-4-8(15)11(18)13(6)19-12(5)10(7)17/h1-4,14-15,17-18H 3,4,5,6-tetrahydroxyxanthen-9-one 260.03 10015450 50292546 CHEMBL477921 BXGC0050700 n.a C26H32O5 XRRUPXVQRAGVCV-MWTRTKDXSA-N CC(=C)[C@@H](Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O)CCC(C)(C)C InChI=1S/C26H32O5/c1-15(2)16(10-11-26(3,4)5)12-18-20(28)13-21(29)24-22(30)14-23(31-25(18)24)17-8-6-7-9-19(17)27/h6-9,13,16,23,27-29H,1,10-12,14H2,2-5H3/t16-,23+/m1/s1 424.22 BXGC0050701 Heimidine C26H31NO6 AZYBQXPITOLDBL-PUEVPBCXSA-N COc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)C[C@@H](c3cc2c(O)cc3)O)C[C@H]2N1CCCC2 InChI=1S/C26H31NO6/c1-31-24-12-18-19(13-25(24)32-2)21-11-17(10-16-5-3-4-8-27(16)21)33-26(30)14-23(29)15-6-7-22(28)20(18)9-15/h6-7,9,12-13,16-17,21,23,28-29H,3-5,8,10-11,14H2,1-2H3/t16-,17-,21-,23-/m0/s1 453.22 102192794 BXGC0050702 10-Hydroxy-4-O-methyl-2,11-diundecylgomphilactone C35H52O7 VLDCOHDFSSUUGT-XPXRSFDGSA-N CCCCCCCCCCCC1=C(O)/C(=C/2\C(=O)Oc3c2cc(OC)c(c3CCCCCCCCCCC)O)/OC1=O InChI=1S/C35H52O7/c1-4-6-8-10-12-14-16-18-20-22-25-30(36)28(40-3)24-27-29(35(39)41-32(25)27)33-31(37)26(34(38)42-33)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3/b33-29+ (3E)-6-hydroxy-3-(3-hydroxy-5-oxo-4-undecylfuran-2-ylidene)-5-methoxy-7-undecyl-1-benzofuran-2-one 584.37 54716641 CHEMBL453891 BXGC0050703 verbenachalcone C31H28O9 IBCUKCLBAVTGLY-UHFFFAOYSA-N COc1cc(ccc1Oc1cc(ccc1O)CCC(=O)c1ccc(cc1O)O)CCC(=O)c1ccc(cc1O)O InChI=1S/C31H28O9/c1-39-31-15-19(3-11-25(35)23-9-7-21(33)17-28(23)38)5-13-29(31)40-30-14-18(4-12-26(30)36)2-10-24(34)22-8-6-20(32)16-27(22)37/h4-9,12-17,32-33,36-38H,2-3,10-11H2,1H3 1-(2,4-dihydroxyphenyl)-3-[3-[4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-methoxyphenoxy]-4-hydroxyphenyl]propan-1-one 544.17 10098909 CHEMBL519611 BXGC0050704 Futokadsurin C C21H24O5 LRAAAHJAYCYQAG-NXIGZUMLSA-N COc1cccc(c1OC)[C@H]1O[C@@H]([C@@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 InChI=1S/C21H24O5/c1-12-13(2)20(15-6-5-7-17(22-3)21(15)23-4)26-19(12)14-8-9-16-18(10-14)25-11-24-16/h5-10,12-13,19-20H,11H2,1-4H3/t12-,13+,19+,20+/m1/s1 5-[(2S,3R,4S,5S)-5-(2,3-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole 356.16 46228348 CHEMBL603427 BXGC0050705 n.a C15H24O PPTXKCYXNDLKTQ-UXXRCYHCSA-N OC[C@]1(C)[C@@H]2C[C@]3([C@H]1CC[C@H]3C)CC=C2C InChI=1S/C15H24O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,11-13,16H,4-5,7-9H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1 220.18 BXGC0050706 monomenthyl succinate C14H24O4 BLILOGGUTRWFNI-UHFFFAOYSA-N CC1CCC(C(C1)OC(=O)CCC(=O)O)C(C)C InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16) 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid 256.17 10199004 BXGC0050707 monomenthyl succinate C14H24O4 BLILOGGUTRWFNI-UHFFFAOYSA-M CC1CCC(C(C1)OC(=O)CCC(=O)[O-])C(C)C InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)/p-1 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate 255.16 18676664 BXGC0050708 2-Amino-4,5-dimethylfuran-3-carbonitrile C7H8N2O ACHDPRAJHGRGDC-UHFFFAOYSA-N N#Cc1c(N)oc(c1C)C InChI=1S/C7H8N2O/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3 2-amino-4,5-dimethylfuran-3-carbonitrile 136.06 290220 BXGC0050709 n.a C27H43NO8 RNPABQVCNAUEIY-LBGDFHOHSA-N C[C@H]1CCC2N(C1)CC1C([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O)O InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12-,13?,14-,15+,16-,17?,18-,19?,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1 509.3 BXGC0050710 n.a C37H48O8 YYYXTPLPLGBZQD-ZPPLYPLCSA-N CCCCCC(=O)c1c(O)c(CC2=C(O)[C@@](C(=C(C2=O)C(=O)C)O)(C)C/C=C(/CCC=C(C)C)\C)c(c2c1OC(C)(C)C=C2)O InChI=1S/C37H48O8/c1-9-10-11-15-27(39)29-31(41)25(30(40)24-17-18-36(6,7)45-33(24)29)20-26-32(42)28(23(5)38)35(44)37(8,34(26)43)19-16-22(4)14-12-13-21(2)3/h13,16-18,40-41,43-44H,9-12,14-15,19-20H2,1-8H3/b22-16+/t37-/m1/s1 620.33 BXGC0050711 Paeoniflorigenone C17H18O6 BANPEMKDTXIFRE-GMKCAIKYSA-N O=C(c1ccccc1)OC[C@H]1[C@H]2O[C@]3([C@@](O2)(C[C@@H]1C(=O)C3)O)C InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12+,15-,16+,17-/m0/s1 318.11 133475 50378697 CHEMBL1077668 BXGC0050712 cis-4-Hydroxymethylproline C6H11NO3 CISMGNUPDUKNQK-CRCLSJGQSA-N OC[C@@H]1CN[C@H](C1)C(=O)O InChI=1S/C6H11NO3/c8-3-4-1-5(6(9)10)7-2-4/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5+/m0/s1 (2R,4S)-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid 145.07 10942571 BXGC0050713 Protocatechuic acid 3-glucoside C13H16O9 ZABGRNGGJZBHDJ-BZNQNGANSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-3-5(12(19)20)1-2-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 316.08 11972438 BXGC0050714 6beta-Acetoxy-5alpha-ergosta-7,22-diene-3beta,5-diol C30H48O4 WOOGXTMIIGJREK-ITQKUNLLSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](OC(=O)C)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C InChI=1S/C30H48O4/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-16-27(34-21(5)31)30(33)17-22(32)12-15-29(30,7)26(23)13-14-28(24,25)6/h8-9,16,18-20,22,24-27,32-33H,10-15,17H2,1-7H3/b9-8+/t19-,20+,22-,24+,25-,26-,27+,28+,29+,30-/m0/s1 [(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate 472.36 100997595 BXGC0050715 Tabanone C13H18O CBQXHTWJSZXYSK-DFTQQVSXSA-N C/C=C/C=C\1/C(=CC(=O)CC1(C)C)C InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5+,12-7- (4E)-4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one 190.14 18645216 BXGC0050716 n.a C13H21NO4 YZFJTFVPCWEPND-IYKVGLELSA-N CC=C(C(=O)O[C@@H]1C[C@H]2[C@H]([C@@H]([C@@H](C1)N2C)O)O)C InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/t8-,9+,10-,11-,12-/m1/s1 255.15 BXGC0050717 Noroxyhydrastinine C10H9NO3 VSOJKDUWYQCWFM-UHFFFAOYSA-N OC1=NCCc2c1cc1OCOc1c2 InChI=1S/C10H9NO3/c12-10-7-4-9-8(13-5-14-9)3-6(7)1-2-11-10/h3-4H,1-2,5H2,(H,11,12) 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one 191.06 89047 CHEMBL449731 BXGC0050718 Precarthamin C44H44O24 CQFVYCZSZSAVQY-WCLIBMSKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1(O)C(=O)C(=C(C(=C(/C=C/c2ccc(cc2)O)O)C1=O)O)C(C1=C(O)C(=C(/C=C/c2ccc(cc2)O)O)C(=O)C(C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O InChI=1S/C44H44O24/c45-13-21-28(51)32(55)34(57)40(67-21)43(65)36(59)23(19(49)11-5-15-1-7-17(47)8-2-15)30(53)26(38(43)61)25(42(63)64)27-31(54)24(20(50)12-6-16-3-9-18(48)10-4-16)37(60)44(66,39(27)62)41-35(58)33(56)29(52)22(14-46)68-41/h1-12,21-22,25,28-29,3 2,2-bis[2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]acetic acid 956.22 101928647 BXGC0050719 Clanquinone C C16H14O5 PQDQTDFITALYGL-UHFFFAOYSA-N COc1c2c(CCC3=C2C(=O)C=CC3=O)cc(c1O)OC InChI=1S/C16H14O5/c1-20-12-7-8-3-4-9-10(17)5-6-11(18)14(9)13(8)16(21-2)15(12)19/h5-7,19H,3-4H2,1-2H3 286.08 25243460 CHEMBL538130 BXGC0050720 Pregaleopsin C22H32O5 DKPXPVKRZLLOSM-CNFLGBHRSA-N CC(=O)O[C@@]1(C)C(=O)C[C@@H]2[C@]([C@]31CC[C@]1(O3)COC=C1)(C)CCCC2(C)C InChI=1S/C22H32O5/c1-15(23)26-20(5)17(24)13-16-18(2,3)7-6-8-19(16,4)22(20)10-9-21(27-22)11-12-25-14-21/h11-12,16H,6-10,13-14H2,1-5H3/t16-,19-,20-,21+,22-/m0/s1 376.22 102090450 BXGC0050721 n.a C30H50O2 LDXYVHVIONPLOC-YAPIBXRCSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)[C@H](C2)O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18(2)19-11-14-27(5)17-24(32)30(8)20(25(19)27)9-10-22-28(6)15-13-23(31)26(3,4)21(28)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27+,28-,29+,30-/m0/s1 442.38 BXGC0050722 Dipterocarpol C30H50O2 NJICGAVMYWKCMW-RWBOQZFQSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2(C1CCC1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)C InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21?,22-,23-,24?,27-,28+,29+,30-/m0/s1 (5R,8R,10R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 442.38 10411112 BXGC0050723 acetylsoyasaponin I C50H80O19 NSSYEACXOHRXGX-KYEUEQJESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2OC(=O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C50H80O19/c1-22-31(54)33(56)37(60)42(63-22)68-39-34(57)32(55)26(20-51)65-43(39)69-40-36(59)35(58)38(41(61)62)67-44(40)66-29-13-14-47(6)27(48(29,7)21-52)12-15-50(9)28(47)11-10-24-25-18-45(3,4)19-30(64-23(2)53)46(25,5)16-17-49(24,50)8/h10,22,25-40, (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-acetyloxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4 984.53 101997831 BXGC0050724 2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One C21H20O11 PEFNSGRTCBGNAN-RQXATKFSSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 13093776 CHEMBL1159535 BXGC0050725 methylamine CH5N BAVYZALUXZFZLV-UHFFFAOYSA-O C[NH3+] InChI=1S/CH5N/c1-2/h2H2,1H3/p+1 methylazanium 32.05 644041 3P8 BXGC0050726 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One C21H20O11 JPUKWEQWGBDDQB-LQSBFMDOSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 9911508 CHEMBL1572115 BXGC0050727 Rhamnetin 3-glucoside C22H22O12 PHEWILLIAJUBQE-LFXZADKFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 14704554 BXGC0050728 21-Oxopristimerine C30H38O5 MTZSYUQVIKIBDX-KLGNMXTRSA-N COC(=O)[C@@]1(C)C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C InChI=1S/C30H38O5/c1-17-18-8-9-21-27(3,19(18)14-20(31)24(17)33)11-13-30(6)22-15-28(4,25(34)35-7)23(32)16-26(22,2)10-12-29(21,30)5/h8-9,14,22,33H,10-13,15-16H2,1-7H3/t22-,26+,27+,28+,29-,30+/m1/s1 methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate 478.27 50907761 CHEMBL1651337 BXGC0050729 Lysikokianoside 1 C52H86O21 GQENXAKENMICMF-UXYUNAJASA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-6 1046.57 44593371 CHEMBL501046 BXGC0050730 Orthosiphonone A C38H42O11 VGFQEWWZGREADO-WFHOPHNXSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)c1ccccc1 InChI=1S/C38H42O11/c1-8-36(6)20-25(41)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(48-32(42)23-15-11-9-12-16-23)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,26-31,45H,1,19-20H2,2-7H3/t26-,27+,28-,29+,30+,31-,36-,37-,38-/m0/s1 [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3,9-diacetyloxy-4-benzoyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate 674.27 10439492 CHEMBL447412 BXGC0050731 Lemmatoxin C48H78O18 TYICKMXQSIBGGU-AXSWPVCSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropi 942.52 6325520 BXGC0050732 Faradiol C29H48O2 WURXKNZNSVIAJF-OWAAOVDFSA-N CC1=CC[C@]2(C(C1)[C@H]1C(O)CC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C29H48O2/c1-18-8-11-26(4)14-15-29(7)24(19(26)16-18)20(30)17-22-27(5)12-10-23(31)25(2,3)21(27)9-13-28(22,29)6/h8,19-24,30-31H,9-17H2,1-7H3/t19?,20?,21?,22?,23-,24-,26+,27-,28+,29?/m0/s1 (3S,6aR,6aR,8aS,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,13-diol 428.37 5317314 BXGC0050733 4-[3-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyloxy]benzyl alcohol C19H28O12 JHXZOOGLMOQFJO-ZICZAMIASA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C19H28O12/c20-5-8-1-3-9(4-2-8)28-19-16(27)17(13(24)11(7-22)30-19)31-18-15(26)14(25)12(23)10(6-21)29-18/h1-4,10-27H,5-7H2/t10-,11-,12-,13-,14+,15-,16-,17+,18+,19-/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 448.16 24878958 CHEMBL512281 BXGC0050734 Bicyclohexyl C12H22 WVIIMZNLDWSIRH-UHFFFAOYSA-N C1CCC(CC1)C1CCCCC1 InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2 cyclohexylcyclohexane 166.17 7094 CHEMBL1231413 BXGC0050735 n.a C81H122O39 NEMADOMJUGLIPA-QUDYEXKRSA-N COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O InChI=1S/C81H122O39/c1-31-46(87)51(92)55(96)68(107-31)116-63-47(88)32(2)108-71(59(63)100)117-64-50(91)41(28-83)112-72(60(64)101)113-42-29-106-67(54(95)49(42)90)115-61-33(3)109-69(57(98)53(61)94)118-65-58(99)62(114-45(86)18-13-35-11-14-36(105-10)15-12-35)3 1718.76 BXGC0050736 JASMONE C11H16O XMLSXPIVAXONDL-UHFFFAOYSA-N CCC=CCC1=C(C)CCC1=O InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3 3-methyl-2-pent-2-enylcyclopent-2-en-1-one 164.12 10261 BXGC0050737 alstoyunine G C22H24N2O5 WGVYNMRNZYYDEL-PVUPTQESSA-N COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4C(=O)[C@H]1[C@@H]3O1)CC)C(=O)OC InChI=1S/C22H24N2O5/c1-4-21-10-12(19(26)28-3)16-22(13-6-5-11(27-2)9-14(13)23-16)7-8-24(20(21)22)18(25)15-17(21)29-15/h5-6,9,15,17,20,23H,4,7-8,10H2,1-3H3/t15-,17+,20+,21-,22+/m1/s1 396.17 44557568 CHEMBL1078197 BXGC0050738 rhapontigenin C15H14O4 PHMHDRYYFAYWEG-UHFFFAOYSA-N COc1ccc(cc1O)C=Cc1cc(O)cc(c1)O InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3 5-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol 258.09 53394021 BXGC0050739 Kurarinone C26H30O6 LTTQKYMNTNISSZ-KESSSICBSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)CC(C(=C)C)CC=C(C)C InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16?,23-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one 438.2 10812923 50208612 CHEMBL243796 BXGC0050740 n.a C30H37NO7 GSWJBXVRMBOKNN-ZIGWOYRZSA-N CC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](OC(=O)c1cccnc1)C(=C)CC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)OC(=O)C InChI=1S/C30H37NO7/c1-16-10-11-22-23(29(22,6)7)13-17(2)27(34)30(38-20(5)33)14-18(3)26(36-19(4)32)24(30)25(16)37-28(35)21-9-8-12-31-15-21/h8-9,12-13,15,18,22-26H,1,10-11,14H2,2-7H3/b17-13+/t18-,22-,23+,24-,25+,26-,30+/m0/s1 523.26 BXGC0050741 1,2,6-Trihydroxy-3-methyl-7,8-dimethoxyanthraquinone C17H14O7 VRTPFKPLZCEFKF-UHFFFAOYSA-N COc1c2c(cc(c1OC)O)C(=O)c1c(C2=O)c(O)c(c(c1)C)O InChI=1S/C17H14O7/c1-6-4-7-10(15(22)12(6)19)14(21)11-8(13(7)20)5-9(18)16(23-2)17(11)24-3/h4-5,18-19,22H,1-3H3 1,2,6-trihydroxy-7,8-dimethoxy-3-methylanthracene-9,10-dione 330.07 11131324 CHEMBL479128 BXGC0050742 1,8-heptadecadiene-4,6-diyne-3,10-diol C17H24O2 DSVMWGREWREVQQ-NTCAYCPXSA-N CCCCCCCC(/C=C/C#CC#CC(C=C)O)O InChI=1S/C17H24O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+ (8E)-heptadeca-1,8-dien-4,6-diyne-3,10-diol 260.18 5318010 BXGC0050743 n.a C42H72O15 ASPFATWTNAQOLE-RMHWVYRDSA-N OOC(C=CC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)(C)C InChI=1S/C42H72O15/c1-20-28(45)30(47)32(49)35(54-20)53-19-24-29(46)31(48)33(50)36(55-24)56-42(9,14-10-13-37(2,3)57-52)21-11-15-41(8)27(21)22(43)17-26-39(6)18-23(44)34(51)38(4,5)25(39)12-16-40(26,41)7/h10,13,20-36,43-52H,11-12,14-19H2,1-9H3/t20-,21-,22+,23 816.49 BXGC0050744 Datumetelin C29H40O5 QSAFWOIVMCIKKR-BXDUPXNDSA-N COCC1C(=O)O[C@H]2C[C@]1(C)OC[C@H]2C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)C=CC2 InChI=1S/C29H40O5/c1-27-13-12-22-18(9-8-17-6-5-7-25(30)29(17,22)3)20(27)10-11-21(27)19-15-33-28(2)14-24(19)34-26(31)23(28)16-32-4/h5,7-8,18-24H,6,9-16H2,1-4H3/t18?,19-,20?,21?,22?,23?,24-,27-,28-,29-/m0/s1 (1S,5S,8R)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one 468.29 5316306 BXGC0050745 Gelsemine N-oxide C20H22N2O3 LNBRLFDEFXKCAW-UHFFFAOYSA-N C=CC12CN(=O)(C3C2C2(C4CC1C3CO4)C(=Nc1c2cccc1)O)C InChI=1S/C20H22N2O3/c1-3-19-10-22(2,24)16-11-9-25-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23) 338.16 5317545 BXGC0050746 n.a C17H23Cl6N3O2S BFVRAKVNXYQMID-NNYUYHANSA-N OC(=N[C@@H](c1nccs1)C)[C@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11+,12+/m0/s1 542.96 BXGC0050747 Daturametelin F C27H36O8S NBURNTZGPJGRCR-YKXXZVKYSA-N O=C1OC2CC(C1=O)(C)OCC2C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)CC(C2)S(=O)(=O)O InChI=1S/C27H36O8S/c1-25-9-8-20-16(5-4-14-10-15(36(31,32)33)11-22(28)27(14,20)3)18(25)6-7-19(25)17-13-34-26(2)12-21(17)35-24(30)23(26)29/h4,15-21H,5-13H2,1-3H3,(H,31,32,33)/t15?,16?,17?,18?,19?,20?,21?,25-,26?,27-/m0/s1 (10R,13S)-10,13-dimethyl-17-(5-methyl-3,4-dioxo-2,6-dioxabicyclo[3.3.1]nonan-8-yl)-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-sulfonic acid 520.21 5316312 BXGC0050748 homobaldrinal C15H16O4 LTVSLKWNAZKBEX-UHFFFAOYSA-N O=Cc1ccc2c1cocc2COC(=O)CC(C)C InChI=1S/C15H16O4/c1-10(2)5-15(17)19-8-12-7-18-9-14-11(6-16)3-4-13(12)14/h3-4,6-7,9-10H,5,8H2,1-2H3 (7-formylcyclopenta[c]pyran-4-yl)methyl 3-methylbutanoate 260.1 49999 BXGC0050749 Artocommunol CD C30H34O6 JIYLDFRPPGXCML-VXLYETTFSA-N C/C(=C\Cc1c(oc2c(c1=O)c(O)cc(c2CC=C(C)C)O)c1ccc(cc1O)O)/CCC=C(C)C InChI=1S/C30H34O6/c1-17(2)7-6-8-19(5)10-13-23-28(35)27-26(34)16-25(33)22(12-9-18(3)4)30(27)36-29(23)21-14-11-20(31)15-24(21)32/h7,9-11,14-16,31-34H,6,8,12-13H2,1-5H3/b19-10+ 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one 490.24 10983804 CHEMBL3924574 BXGC0050750 (-)-(7''r,8''r)-Saucerneol J C30H36O8 GIBPGXUIRFWSNY-ZCZCRYHXSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)C)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C30H36O8/c1-16-17(2)30(38-29(16)20-8-11-23(32)26(14-20)35-5)21-9-12-24(27(15-21)36-6)37-18(3)28(33)19-7-10-22(31)25(13-19)34-4/h7-18,28-33H,1-6H3/t16-,17-,18-,28+,29+,30-/m1/s1 4-[(2S,3R,4R,5R)-5-[4-[(1R,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 524.24 73890954 CHEMBL3105543 BXGC0050751 n.a C20H24O5 IRVAQGHUDIVGEA-VLSBHWTASA-N C/C=C(/C(=O)O[C@H]1[C@H]2[C@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)C2=C)\C InChI=1S/C20H24O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11,13-14,16-17H,4,9H2,1-3,5H3/b10-6+/t11-,13+,14+,16-,17+,20+/m1/s1 344.16 BXGC0050752 Vitexin-7-glucoside C27H30O15 HHRPSKAYQPDDGQ-KOJUQBNKSA-N OC[C@@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(40-15)18-14(41-27-24(38)22(36)20(34)16(8-29)42-27)6-12(32)17-11(31)5-13(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-30,32-38H,7-8H2/t15-,16+,19+,20+,21-,22-,23-,24+,26+,27+/m0/s1 5-hydroxy-2-(4-hydroxyphenyl)-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 594.16 11972297 BXGC0050753 asiminacin C37H66O7 DAEFUOXKPZLQMM-WGCJABNLSA-N CCCCCC[C@@H](CCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1 (2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1R,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one 622.48 10100453 CHEMBL2228644 BXGC0050754 Cytisine C11H14N2O ANJTVLIZGCUXLD-DTWKUNHWSA-N O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 190.11 10235 DB09028 C5E CHEMBL497939 BXGC0050755 Glycoside H1 (Periplocae) C56H92O24 NTPFJHABFWFHMU-HMRRMUOHSA-N CO[C@@H]1[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@@H]1O)C)OC(C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1OC(=O)C)O InChI=1S/C56H92O24/c1-23(72-53-50(48(69-10)39(60)24(2)73-53)80-52-45(66)43(64)41(62)36(78-52)22-70-51-44(65)42(63)40(61)35(21-57)77-51)31-13-14-32-30-12-11-28-19-29(15-17-55(28,6)33(30)16-18-56(31,32)7)76-37-20-34(67-8)46(26(4)71-37)79-54-49(75-27(5)58)47 [(2S,3R,4S,5S,6R)-5-hydroxy-2-[(2R,3R,4S,6R)-6-[[(3S,10R,13S)-17-[1-[(2R,3R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyet 1148.6 11968517 BXGC0050756 cyanidin 3-O-glucoside C21H20O11.ClH YTMNONATNXDQJF-UBNZBFALSA-N OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)[O-])O)O)[C@@H]([C@H]([C@@H]1O)O)O.Cl InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17-,18+,19-,21-;/m1./s1 (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride 449.11 197081 BXGC0050757 agnuside C22H26O11 GLACGTLACKLUJX-QNAXTHAFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1 [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate 466.15 442416 CHEMBL483223 BXGC0050758 delta-amyrin C30H50O JOCIRBSYAYKMEF-YDPPSCFKSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-ol 426.39 12358447 BXGC0050759 Abrisapogenol G C30H50O2 RXWHEUZZKISIRT-UHFFFAOYSA-N OC1CCC2(C(C1(C)C)CCC1(C2CCC2=C3CC(C)(C)CC(C3(CCC12C)C)O)C)C InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h21-24,31-32H,9-18H2,1-8H3 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,9-diol 442.38 5315647 BXGC0050760 3',4'-Dimethoxyflavone C17H14O4 ZGHORMOOTZTQFL-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)cccc2 InChI=1S/C17H14O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-10H,1-2H3 2-(3,4-dimethoxyphenyl)chromen-4-one 282.09 688674 50420209 CHEMBL91153 BXGC0050761 Lobustolide L C28H35ClO11 HHJDPMYEUWMJAG-CFZOEGMGSA-N CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@]2([C@H](C1=C)[C@H](OC(=O)C)[C@@]1(O)[C@@H](OC(=O)[C@@H]1C)[C@H](C(=C)/C=C\[C@@H]2OC(=O)C)Cl)C InChI=1S/C28H35ClO11/c1-12-9-10-20(37-16(5)31)27(8)21(38-17(6)32)11-19(36-15(4)30)13(2)22(27)24(39-18(7)33)28(35)14(3)26(34)40-25(28)23(12)29/h9-10,14,19-25,35H,1-2,11H2,3-8H3/b10-9-/t14-,19+,20-,21-,22+,23-,24-,25-,27-,28+/m0/s1 582.19 46850440 BXGC0050762 n.a C29H50O AZGBFPDCIYGQGD-BSJPTTOTSA-N CCC[C@@H](C(C)C)C[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-8-21(19(2)3)17-20(4)25-11-12-26-24-10-9-22-18-23(30)13-15-28(22,5)27(24)14-16-29(25,26)6/h9,19-21,23-27,30H,7-8,10-18H2,1-6H3/t20-,21-,23+,24-,25-,26-,27-,28+,29-/m1/s1 414.39 BXGC0050763 1R,4S,7S,11R-2,2,4,8-Tetramethyltricyclo[5.3.1.0(4,11)]undec-8-ene C15H24 SXDGNLAJFYRAOG-UHFFFAOYSA-N CC1=CCC2C3C1CCC3(C)CC2(C)C InChI=1S/C15H24/c1-10-5-6-12-13-11(10)7-8-15(13,4)9-14(12,2)3/h5,11-13H,6-9H2,1-4H3 204.19 573293 BXGC0050764 leachianone G C20H20O6 VBOYLFNGTSLAAZ-SFHVURJKSA-N CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 356.13 5275227 CHEMBL516930 BXGC0050765 (+)-Miliusane Xii/Xiii C20H26O6 UXCNIXRKYHKHIF-VLADIYONSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/CC[C@H]1OC1(C)C InChI=1S/C20H26O6/c1-12(5-8-16-19(3,4)26-16)9-17-20(11-18(23)25-17)10-14(24-13(2)21)6-7-15(20)22/h6-7,9,14,16-17H,5,8,10-11H2,1-4H3/b12-9+/t14-,16-,17-,20+/m1/s1 [(1R,5R,9S)-1-[(E)-4-[(2R)-3,3-dimethyloxiran-2-yl]-2-methylbut-1-enyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate 362.17 44406800 CHEMBL197594 BXGC0050766 Myrtenal C10H14O KMRMUZKLFIEVAO-RKDXNWHRSA-N O=CC1=CC[C@@H]2C[C@H]1C2(C)C InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1 (1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde 150.1 1201528 CHEMBL3109300 BXGC0050767 Cnidimoside B C22H28O10 APIUPIUHUJUJME-AAZSDUQFSA-N OC[C@H]1O[C@@H](OC/C(=C\Cc2c(OC)cc3c(c2O)c(=O)cc(o3)C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O10/c1-10(9-30-22-21(28)20(27)19(26)16(8-23)32-22)4-5-12-14(29-3)7-15-17(18(12)25)13(24)6-11(2)31-15/h4,6-7,16,19-23,25-28H,5,8-9H2,1-3H3/b10-4-/t16-,19-,20+,21-,22-/m1/s1 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one 452.17 70682745 CHEMBL2087918 BXGC0050768 Danshenxinkun C C16H12O3 XUULFFYQZPYLEM-UHFFFAOYSA-N CC1=C(O)c2c(C(=O)C1=O)c1cccc(c1cc2)C InChI=1S/C16H12O3/c1-8-4-3-5-11-10(8)6-7-12-13(11)16(19)15(18)9(2)14(12)17/h3-7,17H,1-2H3 1-hydroxy-2,8-dimethylphenanthrene-3,4-dione 252.08 5320114 BXGC0050769 (1S)-1-(3-Methoxy-4-hydroxyphenyl)-3-O-beta-D-glucopyranosyl-D-glycerol C16H24O10 JUYHDXTVLYGGTJ-FONMDYLGSA-N OC[C@H]1O[C@@H](OC[C@H]([C@H](c2ccc(c(c2)OC)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)18)12(20)9(19)6-25-16-15(23)14(22)13(21)11(5-17)26-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11-,12+,13-,14+,15-,16-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2R,3S)-2,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 376.14 11824948 BXGC0050770 ARDISIANOSIDE K C53H86O22 WLCKGGTZSALHSX-AQYMXCBLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@H]2O[C@H]2[C@@]2([C@H]3C[C@@](C)(CO)CC2)CO)C)C)[C@@H]([C@H]([C InChI=1S/C53H86O22/c1-22-31(58)35(62)38(65)44(68-22)74-41-37(64)33(60)26(18-55)70-47(41)71-27-19-67-46(40(34(27)61)73-45-39(66)36(63)32(59)25(17-54)69-45)72-30-11-12-50(5)28(48(30,2)3)10-13-51(6)29(50)9-8-23-24-16-49(4,20-56)14-15-53(24,21-57)43-42(75-43) 1074.56 16109778 CHEMBL374345 BXGC0050771 Oblonganoside B C41H64O12 FZAISUXFKLLWQD-CTMYKBMWSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,23-35,42-48H,9-19H2,1-7H3/t23-,24-,25+,26-,27+,28+,29+,30-,31 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate 748.44 16216518 CHEMBL2268499 BXGC0050772 Epipervilline C22H22O5 CLCLFKDEXVVDGI-WRWLIDTKSA-N COc1c(OC)ccc2c1O[C@H]1[C@@H]2COc2c1cc1C[C@@H](Oc1c2)C(=C)C InChI=1S/C22H22O5/c1-11(2)17-8-12-7-14-19(9-18(12)26-17)25-10-15-13-5-6-16(23-3)22(24-4)21(13)27-20(14)15/h5-7,9,15,17,20H,1,8,10H2,2-4H3/t15-,17-,20-/m1/s1 366.15 49866292 CHEMBL1224763 BXGC0050773 thermospine C15H20N2O FQEQMASDZFXSJI-UPJWGTAASA-N O=c1cccc2n1C[C@H]1C[C@@H]2CN2[C@H]1CCCC2 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1 244.16 638234 CHEMBL1324708 BXGC0050774 Ilekudinnol C C30H50O3 PHMKDBZGQWXPAZ-NVHRJAPLSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@]3(C)CO)O)C(=C)C InChI=1S/C30H50O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22+,23+,24-,25+,26-,27+,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 458.38 10766328 50250332 CHEMBL524136 BXGC0050775 (2R,2'S,2''R,3R,3'R,3''S,4S,4'R)-3,3',3'',4,4',4''-Hexahydro-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',5,5',5'',7,7'-octahydroxy-2',7''-epoxy-4,6':4',8''-ter(2H-1-benzopyran) C45H36O18 SSOWHRNCDFFKAK-RMQXTYCQSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)[C@@H]1c3c(O[C@](O2)([C@@H]1O)c1ccc(c(c1)O)O)cc(c1c3O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H36O18/c46-18-10-27(54)33-30(11-18)60-42(16-2-5-21(48)25(52)8-16)40(58)37(33)34-28(55)14-31-35(39(34)57)38-36-32(63-45(62-31,44(38)59)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)41(61-43(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-4 864.19 132562278 CHEMBL4064313 BXGC0050776 isofuranodiene C15H20O VMDXHYHOJPKFEK-ADUATRDFSA-N C/C/1=C/Cc2c(C/C(=C\CC1)/C)occ2C InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7-,12-6- (5Z,9Z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan 216.15 5317424 BXGC0050777 Mehirugin C C20H24O5 QBUCOEQUHYDMCX-WLKGZBLQSA-N CC(=CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C)C InChI=1S/C20H24O5/c1-9(2)6-15(22)24-14-8-11(4)16-13(21)7-10(3)17(16)19-18(14)12(5)20(23)25-19/h6-7,12,14,17-19H,8H2,1-5H3/t12-,14-,17-,18+,19+/m0/s1 [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate 344.16 66553497 CHEMBL2087218 BXGC0050778 n.a C24H30O7 OKUGDIFBWYYPKT-XFIALOPGSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]32O[C@@H]3[C@@H]([C@@H]1c1ccc(=O)oc1)O)C)O InChI=1S/C24H30O7/c1-21-7-5-15-16(6-9-23(29)10-14(26)4-8-22(15,23)12-25)24(21)20(31-24)19(28)18(21)13-2-3-17(27)30-11-13/h2-3,11-12,14-16,18-20,26,28-29H,4-10H2,1H3/t14-,15-,16+,18-,19+,20+,21+,22-,23-,24+/m0/s1 430.2 BXGC0050779 Nodakenin C20H24O9 HXCGUCZXPFBNRD-VSIVXFRVSA-N OC[C@H]1O[C@@H](OC(C2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14?,16-,17+,18-,19+/m1/s1 2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one 408.14 5319288 BXGC0050780 Brandisianin E C22H22O8 NQIJCWMTBNAWNQ-NYYWCZLTSA-N OC/C(=C/Cc1c(O)cc(c2c1occ(c2=O)c1cc(OC)c(cc1OC)O)O)/C InChI=1S/C22H22O8/c1-11(9-23)4-5-12-15(24)7-17(26)20-21(27)14(10-30-22(12)20)13-6-19(29-3)16(25)8-18(13)28-2/h4,6-8,10,23-26H,5,9H2,1-3H3/b11-4+ 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-4-one 414.13 24763560 CHEMBL250889 BXGC0050781 n.a C24H24O9 SSRYGMNKGHCFDE-BXJREVRCSA-N COc1cc(/C=C/C(=O)OC[C@@H](OC(=O)C)COC(=O)/C=C/c2ccc(cc2)O)ccc1O InChI=1S/C24H24O9/c1-16(25)33-20(14-31-23(28)11-6-17-3-8-19(26)9-4-17)15-32-24(29)12-7-18-5-10-21(27)22(13-18)30-2/h3-13,20,26-27H,14-15H2,1-2H3/b11-6+,12-7+/t20-/m0/s1 456.14 BXGC0050782 (3S)-1,7-Bis(4-Hydroxyphenyl)-(6E)-6-Hepten-3-Ol C19H22O3 HLWUXTFOZZSNLD-DUXHTMCSSA-N O[C@H](CCc1ccc(cc1)O)CC/C=C/c1ccc(cc1)O InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+/t17-/m0/s1 4-[(E,3S)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol 298.16 38362126 CHEMBL1271365 BXGC0050783 n.a C18H16O11S NSLLNIWBDJKTNH-UHFFFAOYSA-M COc1cc2oc(c3ccc(c(c3)[O-])OC)c(c(=O)c2c(c1OC)O)OS(=O)(=O)O InChI=1S/C18H16O11S/c1-25-10-5-4-8(6-9(10)19)16-18(29-30(22,23)24)15(21)13-11(28-16)7-12(26-2)17(27-3)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24)/p-1 439.03 BXGC0050784 cycloartenol C30H50O ONQRKEUAIJMULO-SPBTXPORSA-N CC(=CCCC([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 426.39 382580 BXGC0050785 Gentamicin A C18H36N4O10 LKKVGKXCMYHKSL-UHFFFAOYSA-N OCC1OC(OC2C(N)CC(C(C2O)OC2OCC(C(C2O)NC)O)N)C(C(C1O)O)N InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3 5-amino-6-[4,6-diamino-3-[3,5-dihydroxy-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol 468.24 86474 BXGC0050786 4-N-Butylcyclohexanone C10H18O CKUNTDNDGXPOPB-UHFFFAOYSA-N CCCCC1CCC(=O)CC1 InChI=1S/C10H18O/c1-2-3-4-9-5-7-10(11)8-6-9/h9H,2-8H2,1H3 4-butylcyclohexan-1-one 154.14 543708 BXGC0050787 N-(2-Methylphenyl)Acetamide C9H11NO BPEXTIMJLDWDTL-UHFFFAOYSA-N CC(=Nc1ccccc1C)O InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11) N-(2-methylphenyl)acetamide 149.08 8443 CHEMBL1568309 BXGC0050788 amarouciaxanthin B C40H52O4 XUKJTNSSWNXSQU-OMEVNMJGSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,24,34,41,44H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t34-,40-/m1/s1 (4S)-4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one 596.39 16061221 CHEMBL445440 BXGC0050789 kahalalide F C75H124N14O16 RCGXNDQKCXNWLO-YUHQQKLOSA-N NCCC[C@@H](C(=N[C@@H](C(=N[C@@H]1[C@@H](C)OC(=O)[C@@H](N=C(O)/C(=C/C)/N=C([C@@H](N=C([C@H](N=C([C@H](N=C1O)[C@H](CC)C)O)C(C)C)O)Cc1ccccc1)O)C(C)C)O)[C@H](CC)C)O)N=C([C@H]1CCCN1C(=O)[C@@H](C(C)C)N=C([C@H](C(C)C)N=C([C@H]([C@H](O)C)N=C([C@@H](C(C)C)N=C(CCCC InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12) (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopent 1476.93 9898671 CHEMBL513639 BXGC0050790 (+)-Sativene C15H24 VOBBUADSYROGAT-WXVWGLJDSA-N CC([C@@H]1CC[C@]2(C3C1C(CC3)C2=C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14?,15+/m0/s1 204.19 71448981 BXGC0050791 4-oxopentanoate C5H8O3 JOOXCMJARBKPKM-UHFFFAOYSA-M [O-]C(=O)CCC(=O)C InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1 4-oxopentanoate 115.04 5177120 BXGC0050792 3'-Hydroxydaidzin C21H20O10 KSBKFMPADQUMTG-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-2-3-11-15(6-10)29-8-12(17(11)25)9-1-4-13(23)14(24)5-9/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1 3-(3,4-dihydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 68607439 BXGC0050793 Isocomene C15H24 SAOJPWFHRMUCFN-UQOMUDLDSA-N CC1=C[C@]2([C@@]3([C@@]1(C)CC[C@H]3C)CCC2)C InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15-/m1/s1 204.19 57501472 BXGC0050794 Bicycloelemene C15H24 ZQODGIAJYWHYRF-UHFFFAOYSA-N CC1CCCC2(C1=CC(=C(C)C)CC2)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10,12H,5-9H2,1-4H3 1,4a-dimethyl-7-propan-2-ylidene-1,2,3,4,5,6-hexahydronaphthalene 204.19 6428860 BXGC0050795 (6As)-2,9,10-Trimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline-1-Ol C20H23NO4 SAERKXUSZPTMCQ-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(O)c(OC)cc3CCN1C InChI=1S/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 (6aS)-2,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol 341.16 6992288 CHEMBL1397308 BXGC0050796 8-hydroxycudraxanthone G C24H26O6 GQJMECUTIMYMNR-UHFFFAOYSA-N COc1c(CC=C(C)C)c2oc3c(O)ccc(c3c(=O)c2c(c1CC=C(C)C)O)O InChI=1S/C24H26O6/c1-12(2)6-8-14-20(27)19-21(28)18-16(25)10-11-17(26)24(18)30-23(19)15(22(14)29-5)9-7-13(3)4/h6-7,10-11,25-27H,8-9H2,1-5H3 1,5,8-trihydroxy-3-methoxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one 410.17 11711264 CHEMBL480167 BXGC0050797 phyllofolactone A C27H42O3 ZJHCKXNQASXDJG-CPNQSYKESA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CCC1=C2C(=O)O[C@H]1C)C)O)C)C InChI=1S/C27H42O3/c1-7-24(3)12-8-13-25(4)18(24)11-14-26(5)19-10-9-17-16(2)30-23(29)22(17)27(19,6)21(28)15-20(25)26/h16,18-21,28H,7-15H2,1-6H3/t16-,18-,19-,20+,21-,24-,25-,26-,27+/m0/s1 (3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-13-hydroxy-3,5b,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[1,2-g][2]benzofuran-1-one 414.31 23426942 CHEMBL465628 BXGC0050798 sec-Butyl ethyl ether C6H14O VSCUCHUDCLERMY-UHFFFAOYSA-N CCOC(CC)C InChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3 2-ethoxybutane 102.1 17586 BXGC0050799 Ginsenoyne J C17H26O2 RNNSAPJUQOXCLU-QLJIQFCGSA-N CCCCCCC/C=C/CC#C/C=C/C(C=C)(O)O InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18,19)4-2/h4,10-11,15-16,18-19H,2-3,5-9,12H2,1H3/b11-10+,16-15+ (4E,9E)-heptadeca-1,4,9-trien-6-yne-3,3-diol 262.19 101625117 BXGC0050800 n.a C20H18O6 CFCUNFSHJIQKLS-ZDUSSCGKSA-N Oc1cc(O)c2c(c1)OC[C@H](C2=O)c1ccc(c2c1OC(C)(C)C=C2)O InChI=1S/C20H18O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-8,13,21-23H,9H2,1-2H3/t13-/m0/s1 354.11 137639771 CHEMBL4072389 BXGC0050801 Kaempferol 3-O-beta-D-galactoside C21H20O11 JPUKWEQWGBDDQB-DTGCRPNFSA-M OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)[O-])[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15+,17+,18-,21+/m1/s1 7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-olate 447.09 25201364 BXGC0050802 ginkgolide C C20H24O11 AMOGMTLMADGEOQ-WXQWCWKOSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2O)[C@H](OC3=O)[C@@H]([C@H](C24[C@H](O1)OC(=O)C2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8?,9?,10-,11+,15+,17?,18?,19-,20-/m1/s1 440.13 441295 BXGC0050803 Cernuoside C C53H86O22 IZUOUXYCZZIQEL-CCMIVSRYSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(69-23)74-42-38(63)34(59)27(20-55)71-46(42)72-28-21-68-43(39(64)35(28)60)73-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)37(62)33(58)26(19-5 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6 1074.56 11968347 BXGC0050804 quercimeritrin C21H20O12 BBFYUPYFXSSMNV-UHFFFAOYSA-N OCC1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)C(C(C1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 5381351 BXGC0050805 neoline C24H39NO6 XRARAKHBJHWUHW-SMCICNQZSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1 437.28 95371629 BXGC0050806 5,7-Dihydroxy-2-(3-Hydroxy-4,5-Dimethoxyphenyl)-3,6,8-Trimethoxychromen-4-One C20H20O10 NFIDLKYHCKUWAW-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C20H20O10/c1-25-10-7-8(6-9(21)16(10)26-2)15-19(28-4)13(23)11-12(22)18(27-3)14(24)20(29-5)17(11)30-15/h6-7,21-22,24H,1-5H3 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,6,8-trimethoxychromen-4-one 420.11 5352085 CHEMBL74923 BXGC0050807 6-Alpha-Hydroxysugiol C20H28O3 VQGOEQIXFUUUQP-CMKODMSKSA-N O[C@H]1C(=O)c2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O InChI=1S/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,17-18,21,23H,6-8H2,1-5H3/t17-,18-,20+/m0/s1 (4aS,10R,10aS)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 316.2 12114761 CHEMBL3814903 BXGC0050808 Sarmentosumin C C50H42O9 RSPYQSBMMWSZTA-DXQCBLCSSA-N Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)Cc1cc(ccc1O)Cc1cc(ccc1O)Cc1ccccc1O InChI=1S/C50H42O9/c51-40-12-6-4-10-33(40)20-29-14-17-42(53)35(21-29)22-30-15-18-43(54)36(23-30)24-31-16-19-44(55)37(25-31)27-38-48(57)39(26-34-11-5-7-13-41(34)52)50-47(49(38)58)45(56)28-46(59-50)32-8-2-1-3-9-32/h1-19,21,23,25,46,51-55,57-58H,20,22,24,26-2 (2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-8-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 786.28 56600476 CHEMBL1835964 BXGC0050809 Pachypodol C18H16O7 KQFUXLQBMQGNRT-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)O InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one 344.09 5281677 50339157 CHEMBL165180 BXGC0050810 Broussonol A C25H24O7 PSJXCDCTKCAYCB-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc(c1cc(O)c3c(c1)C=CC(O3)(C)C)c(c2=O)O)O)(C)C InChI=1S/C25H24O7/c1-6-24(2,3)18-15(27)11-14(26)17-19(29)20(30)22(31-23(17)18)13-9-12-7-8-25(4,5)32-21(12)16(28)10-13/h6-11,26-28,30H,1H2,2-5H3 3,5,7-trihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-8-(2-methylbut-3-en-2-yl)chromen-4-one 436.15 10342975 CHEMBL457085 BXGC0050811 mulberrofuran L C24H26O4 CPDKCYSXZONWHC-FRKPEAEDSA-N C/C(=C\Cc1c(O)ccc2c1oc(c2)c1cc(O)cc(c1)O)/CCC=C(C)C InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-9-21-22(27)10-8-17-13-23(28-24(17)21)18-11-19(25)14-20(26)12-18/h5,7-8,10-14,25-27H,4,6,9H2,1-3H3/b16-7+ 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]benzene-1,3-diol 378.18 44559982 CHEMBL459407 BXGC0050812 n.a C53H90O23 UBYXIPBOXUCPCB-XKDNYKMUSA-N OC/C(=C/CC[C@@]([C@@H]1CC[C@]2([C@@H]1[C@@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@@]1(C)CC[C@H](C2(C)C)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)C)(O[C@H]1O[C@@H](CO[C@@H]2OC[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1 InChI=1S/C53H90O23/c1-23(18-54)9-8-13-53(7,76-47-43(68)39(64)37(62)29(73-47)22-70-45-41(66)34(59)26(58)21-69-45)24-10-15-52(6)33(24)25(57)17-31-50(4)14-12-32(49(2,3)30(50)11-16-51(31,52)5)74-48-44(40(65)36(61)28(20-56)72-48)75-46-42(67)38(63)35(60)27(19-5 1094.59 BXGC0050813 Panchovillin C18H16O7 YFLADGILWZIDNJ-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1coc2c(c1=O)c(O)cc(c2)O InChI=1S/C18H16O7/c1-22-14-4-9(5-15(23-2)18(14)24-3)11-8-25-13-7-10(19)6-12(20)16(13)17(11)21/h4-8,19-20H,1-3H3 5,7-dihydroxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one 344.09 21676203 CHEMBL4066715 BXGC0050814 5,3',5'-Trihydroxy-6,7,4'-trimethoxyflavone C18H16O8 MDBCIIGAFMRLQN-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)OC InChI=1S/C18H16O8/c1-23-14-7-13-15(16(22)18(14)25-3)9(19)6-12(26-13)8-4-10(20)17(24-2)11(21)5-8/h4-7,20-22H,1-3H3 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one 360.08 21581557 BXGC0050815 n.a C21H30O3 MMAZRTXHPZQWSS-BJVGHDDPSA-N COC(=O)[C@@]1(C)CC(=O)C[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C(\C=C)/C)C InChI=1S/C21H30O3/c1-7-14(2)8-10-17-15(3)9-11-18-20(17,4)12-16(22)13-21(18,5)19(23)24-6/h7-8,17-18H,1,3,9-13H2,2,4-6H3/b14-8-/t17-,18+,20+,21+/m1/s1 330.22 BXGC0050816 Galantamine C17H21NO3 ASUTZQLVASHGKV-JDFRZJQESA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 287.15 9651 DB00674 GNT 10404 CHEMBL659 BXGC0050817 Plantasioside C23H24O11 PAPHRQZMDUSBBD-CILOSVJESA-N O=C(OC[C@H]1O[C@H]2OC[C@@H](O[C@@H]2[C@H]([C@@H]1O)O)c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C23H24O11/c24-13-4-1-11(7-15(13)26)2-6-19(28)31-10-18-20(29)21(30)22-23(34-18)32-9-17(33-22)12-3-5-14(25)16(27)8-12/h1-8,17-18,20-27,29-30H,9-10H2/b6-2+/t17-,18-,20-,21+,22-,23-/m1/s1 [(2S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 476.13 44423103 CHEMBL228185 BXGC0050818 Xanthoperol C20H26O3 KVTOPOITUALWOF-AZUAARDMSA-N O=C1C(=O)c2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,18,21H,6-8H2,1-5H3/t18-,20+/m0/s1 (4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione 314.19 12305710 CHEMBL519237 BXGC0050819 periplocymarin C30H46O8 XRWQBDJPMXRDOQ-IDULJFIXSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21?,22-,23-,25+,26+,27-,28-,29+,30+/m1/s1 3-[(3S,5S,8R,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 6708762 BXGC0050820 incensole acetate C20H34O2 SSBZLMMXFQMHDP-AWBFOCMTSA-N C/C/1=C/CC2(CC[C@](O2)(C)[C@@H](CC/C(=C/CC1)/C)O)C(C)C InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11-/t18-,19-,20?/m1/s1 (1R,2R,5E,9Z)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol 306.26 102004667 BXGC0050821 11beta,13-Dihydrolactupicrinal C23H22O7 CICWEHOIACOOIN-ZUQDHHQASA-N O=CC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)OC(=O)Cc1ccc(cc1)O InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9-10,12,17,20-22,25H,7-8H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1 [(3S,3aR,4S,9aS,9bR)-9-formyl-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 410.14 101122884 BXGC0050822 Traxillaside C28H36O12 IPSLAOALYPCJBD-XMCPWRAQSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O12/c1-34-19-9-14(5-6-18(19)39-28-25(32)24(31)23(30)22(12-29)40-28)8-17-16(13-38-27(17)33)7-15-10-20(35-2)26(37-4)21(11-15)36-3/h5-6,9-11,16-17,22-25,28-32H,7-8,12-13H2,1-4H3/t16-,17+,22+,23+,24-,25+,28+/m0/s1 (3R,4R)-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one 564.22 10030789 BXGC0050823 Chebulinic acid C41H32O27 YGVHOSGNOYKRIH-AAYPSMFASA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2C(COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31 956.11 16745534 47828 CHEMBL1391063 BXGC0050824 14-Benzoylaconine 8-oleate C50H77NO11 RRRXDGGYJSTVMB-OGDQVIILSA-N CCCCCCCC/C=C/CCCCCCCC(=O)O[C@]12[C@@H](O)[C@H](OC)[C@@]3([C@@H]([C@H]1[C@@H](C3)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](CN4CC)(COC)[C@@H](C[C@@H]3OC)O)OC(=O)c1ccccc1)O InChI=1S/C50H77NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(53)62-50-38-34(30-48(56,45(60-6)43(50)54)44(38)61-46(55)33-26-23-22-24-27-33)49-36(58-4)29-35(52)47(32-57-3)31-51(8-2)42(49)39(50)40(59-5)41(47)49/h15-16,22-24,26-27,34-36,38-45,52,54 867.55 101670823 BXGC0050825 Macaflavanone G C30H34O6 URMUEILYNQBSDZ-SETSBSEESA-N CC(=CCC[C@]1(C)C=Cc2c(O1)c(O)ccc2[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C InChI=1S/C30H34O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-12,14-15,25,31-32,34H,6,9,13,16H2,1-5H3/t25-,30+/m0/s1 (2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 490.24 25155068 BXGC0050826 n.a C47H78O18 AFDAWVKSWHBRTN-OZBABBFWSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@](O2)(C)[C@H]2[C@H](O)C[C@@]3([C@]2(C)CC[C@@]24[C@@H]3C[C@H]([C@H]3[C@]4(C2)CC[C@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O18/c1-20-28(52)31(55)33(57)38(60-20)63-35-29(53)23(51)18-59-40(35)62-26-10-12-47-19-46(47)14-13-43(6)37(22(50)16-44(43,7)25(46)15-21(49)36(47)41(26,2)3)45(8)11-9-27(64-45)42(4,5)65-39-34(58)32(56)30(54)24(17-48)61-39/h20-40,48-58H,9-19H2,1 930.52 BXGC0050827 Syringetin-3-O-robinobioside C29H34O17 BWDMLCWSGGUHGK-KZXXPEMXSA-N COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H34O17/c1-9-18(32)22(36)24(38)28(43-9)42-8-16-20(34)23(37)25(39)29(45-16)46-27-21(35)17-12(31)6-11(30)7-13(17)44-26(27)10-4-14(40-2)19(33)15(5-10)41-3/h4-7,9,16,18,20,22-25,28-34,36-39H,8H2,1-3H3/t9-,16+,18+,20-,22+,23-,24+,25+,28+,29-/m0/s1 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 654.18 11968965 BXGC0050828 4-Hydroxyphenylpropionate C9H10O3 ZHMMPVANGNPCBW-UHFFFAOYSA-M CC(c1ccc(cc1)[O-])C(=O)O InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/p-1 2-(4-hydroxyphenyl)propanoate 165.06 9543338 BXGC0050829 n.a C22H22O9 ZKIHLAKHQSQAQB-LNBCOLIQSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)cccc3)c2ccccc2OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O9/c1-28-13-8-4-3-7-12(13)20-21(16(24)11-6-2-5-9-14(11)29-20)31-22-19(27)18(26)17(25)15(10-23)30-22/h2-9,15,17-19,22-23,25-27H,10H2,1H3/t15-,17-,18+,19-,22+/m1/s1 430.13 BXGC0050830 Leukamenin E C22H32O5 FWHAVXHOWGXALS-OACISFLYSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)O)C InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)9-8-17(27-12(2)23)20(3,4)15(21)10-16(24)22(14,18(11)25)19(13)26/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17-,19+,21-,22-/m0/s1 376.22 45267324 CHEMBL562257 BXGC0050831 STIGMASTANOL C29H52O IJSLGIMUXIRGLK-UNOJTMJMSA-N OCC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C InChI=1S/C29H52O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h20-27,30H,6-19H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29-/m1/s1 (3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptan-1-ol 416.4 56924079 BXGC0050832 Reiniose E C39H50O23 FBUUVVOHRLHCES-CFDRIGLCSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]([C@H]2O)COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)O[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C39H50O23/c1-53-20-10-17(4-7-19(20)43)5-9-27(45)59-36-31(49)24(14-41)61-39(36,16-42)62-38-34(52)35(60-37-33(51)32(50)29(47)23(13-40)57-37)30(48)25(58-38)15-56-26(44)8-6-18-11-21(54-2)28(46)22(12-18)55-3/h4-12,23-25,29-38,40-43,46-52H,13-16H2,1-3H [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydrox 886.27 11968892 BXGC0050833 (2R)-2beta-[3,5-Dimethoxy-4-(beta-D-glucopyranosyloxy)phenyl]-5alpha-(3,5-dimethoxy-4-hydroxyphenyl)tetrahydrofuran-3alpha,4beta-bismethanol C28H38O14 JNTVMSUGCQQJNZ-FKLBZQFOSA-N OC[C@H]1[C@@H](O[C@H]([C@@H]1CO)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H38O14/c1-36-16-5-12(6-17(37-2)21(16)32)25-14(9-29)15(10-30)26(41-25)13-7-18(38-3)27(19(8-13)39-4)42-28-24(35)23(34)22(33)20(11-31)40-28/h5-8,14-15,20,22-26,28-35H,9-11H2,1-4H3/t14-,15-,20-,22-,23+,24-,25+,26+,28+/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[(2R,3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 598.23 101857083 BXGC0050834 n.a C20H23NO4 SAIWHEDPKCDURN-WUTDNEBXSA-N OOC(/C=C/C[C@]1(C)C=Cc2c(O1)c1ccccc1n(c2=O)C)(C)C InChI=1S/C20H23NO4/c1-19(2,25-23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+/t20-/m1/s1 341.16 BXGC0050835 Singueanol I C34H34O10 LZBVDXHYLXHJGU-HEVIKAOCSA-N COc1cc2c(c(c1C)O)c(O)c1c(c2c2c3C[C@](C)(O)CC(=O)c3c(c3c2cc(OC)c(c3O)C)O)C[C@](CC1=O)(C)O InChI=1S/C34H34O10/c1-13-21(43-5)7-15-23(17-9-33(3,41)11-19(35)25(17)31(39)27(15)29(13)37)24-16-8-22(44-6)14(2)30(38)28(16)32(40)26-18(24)10-34(4,42)12-20(26)36/h7-8,37-42H,9-12H2,1-6H3/t33-,34-/m0/s1 (3S)-3,8,9-trihydroxy-6-methoxy-3,7-dimethyl-10-[(2S)-2,5,10-trihydroxy-7-methoxy-2,6-dimethyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one 602.22 21769372 BXGC0050836 Mesembryanthemoidigenic acid C30H48O4 CZWBKSDPBWNHGO-DPJNYECVSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,26+,27-,28+,29+,30-/m0/s1 (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 21594136 BXGC0050837 Skatole C9H9N ZFRKQXVRDFCRJG-MOEATMQCSA-N c1([2H])c(C)c2c(n1[2H])cccc2 InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3/i6D/hD 1,2-dideuterio-3-methylindole 131.07 11819121 BXGC0050838 Bulbophyllanthrone C17H14O6 SBNXJQQXIIRHIX-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)C(=O)c1c2c(OC)c(c(c1)O)OC InChI=1S/C17H14O6/c1-21-8-4-5-9-10(6-8)14(19)15(20)11-7-12(18)16(22-2)17(23-3)13(9)11/h4-7,18H,1-3H3 2-hydroxy-3,4,7-trimethoxyphenanthrene-9,10-dione 314.08 398641 CHEMBL2003515 BXGC0050839 n.a C26H28O13 BBKQTPJFHQLCCY-SUFHHTCNSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O InChI=1S/C26H28O13/c27-12-3-1-11(2-4-12)15-8-35-17-7-13(5-6-14(17)19(15)29)38-26-24(34)22(32)21(31)18(39-26)10-37-25-23(33)20(30)16(28)9-36-25/h1-8,16,18,20-28,30-34H,9-10H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1 548.15 BXGC0050840 Propyl cinnamate C12H14O2 OLLPXZHNCXACMM-CMDGGOBGSA-N CCCOC(=O)/C=C/c1ccccc1 InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8+ propyl (E)-3-phenylprop-2-enoate 190.1 5270647 CHEMBL1911048 BXGC0050841 iridal C30H50O3 KWHXMASXPBOSRE-JKIIOOKNSA-N OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@@]1(C)CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)(C)O InChI=1S/C30H50O3/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-19-29(6)28(17-11-21-31)27(26(5)22-32)18-20-30(29,7)33/h12,14,16,22,28,31,33H,8-11,13,15,17-21H2,1-7H3/b24-14+,25-16+,27-26-/t28-,29+,30+/m1/s1 (2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexylidene]propanal 458.38 5318463 CHEMBL1173373 BXGC0050842 chrysin C15H10O4 RTIXKCRFFJGDFG-UHFFFAOYSA-M [O-]c1cc(O)c2c(c1)oc(cc2=O)c1ccccc1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H/p-1 7-hydroxy-4-oxo-2-phenylchromen-5-olate 253.05 25200543 BXGC0050843 ingenol C20H28O5 VEBVPUXQAPLADL-COBWLJPFSA-N OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)CC([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10?,12-,13+,14-,15-,16+,19-,20+/m0/s1 348.19 463008 BXGC0050844 Lineolone C21H32O5 YETBVMVJLDSXHU-CEISZVKISA-N O[C@H]1CCC2(C(=CCC3(C2C[C@@H](O)[C@]2([C@]3(O)CCC2C(=O)C)C)O)C1)C InChI=1S/C21H32O5/c1-12(22)15-6-9-21(26)19(15,3)17(24)11-16-18(2)7-5-14(23)10-13(18)4-8-20(16,21)25/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15?,16?,17+,18?,19-,20?,21+/m0/s1 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 364.22 5319041 BXGC0050845 n.a C45H74O18 DKEFDSJGKPNAQN-BOORWVOOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-37(55)35(53)32(50)28(16-47)59-41)38(33(51)29(17-48)60-42)61-40-36(54)34(52)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/t 902.49 21603422 BXGC0050846 n.a C20H18O7 KQRXQIPRDKVZPW-ZACCDXADSA-N Oc1cc2OCOc2cc1[C@H]1OCC2C1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12?,13?,19-,20-/m1/s1 6-[(3S,6S)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-ol 370.11 BXGC0050847 brussonol C20H28O3 FTWYPGDUWLQFCC-FTRWYGJKSA-N CC(c1cc2[C@@H]3C[C@@H]4[C@@](O3)(Cc2c(c1O)O)CCCC4(C)C)C InChI=1S/C20H28O3/c1-11(2)12-8-13-14(18(22)17(12)21)10-20-7-5-6-19(3,4)16(20)9-15(13)23-20/h8,11,15-16,21-22H,5-7,9-10H2,1-4H3/t15-,16-,20-/m0/s1 316.2 76311952 CHEMBL2252752 BXGC0050848 n.a C17H24O3 CEWBGSRDSZRHHJ-PVPZKTMUSA-N CC(=O)OC/C(=C/1\C[C@]2(C)[C@@H](C)CCCC2=CC1=O)/C InChI=1S/C17H24O3/c1-11(10-20-13(3)18)15-9-17(4)12(2)6-5-7-14(17)8-16(15)19/h8,12H,5-7,9-10H2,1-4H3/b15-11+/t12-,17+/m0/s1 276.17 BXGC0050849 10-O-Benzoyl-15-O-acetyltaxumairol X C33H42O12 PVFZABXNZKIKMA-KNIUGVHDSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H]3[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)c1ccccc1)C1=C(C)[C@H](C[C@]1([C@H]3OC2)C(OC(=O)C)(C)C)O)O InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)45-19(4)36)24(16)25(44-29(39)20-11-9-8-10-12-20)27(43-18(3)35)31(7)23(42-17(2)34)13-22(38)33(40)15-41-28(32)26(31)33/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1 630.27 11204417 BXGC0050850 Chloraeudolide C15H22O5 BWOFLNFAFOQHRS-BBIZWXPBSA-N O=C1O[C@@]2(C(=C1C)C[C@@H]1[C@](C2)(C)[C@H](O)CC[C@@]1(C)O)O InChI=1S/C15H22O5/c1-8-9-6-10-13(2,7-15(9,19)20-12(8)17)11(16)4-5-14(10,3)18/h10-11,16,18-19H,4-7H2,1-3H3/t10-,11-,13-,14-,15+/m1/s1 (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one 282.15 50993975 CHEMBL1669185 BXGC0050851 cycloleucomelone C18H10O7 KMNUKTSDKCNYAD-UHFFFAOYSA-N Oc1ccc(cc1)C1=C(O)C(=O)c2c(C1=O)oc1c2cc(c(c1)O)O InChI=1S/C18H10O7/c19-8-3-1-7(2-4-8)13-15(22)16(23)14-9-5-10(20)11(21)6-12(9)25-18(14)17(13)24/h1-6,19-22H 338.04 136811319 BXGC0050852 Swerilactone F C16H14O4 CACOEDMTMUFXDB-UHFFFAOYSA-N O=C1OCCC2=C1CCc1c2cc2c(c1)CCOC2=O InChI=1S/C16H14O4/c17-15-12-2-1-9-7-10-3-5-19-16(18)14(10)8-13(9)11(12)4-6-20-15/h7-8H,1-6H2 1,2,5,6,8,9-hexahydroisochromeno[7,6-f]isochromene-4,11-dione 270.09 46209730 BXGC0050853 laurenyne C15H19ClO RYCMNZMJYZRUAM-WEJBGJPFSA-N C/C=C/[C@@H]1CC=CC[C@@H]([C@@H](O1)C/C=C/C#C)Cl InChI=1S/C15H19ClO/c1-3-5-6-12-15-14(16)11-8-7-10-13(17-15)9-4-2/h1,4-9,13-15H,10-12H2,2H3/b6-5+,8-7-,9-4+/t13-,14+,15+/m1/s1 (2S,3S,5Z,8S)-3-chloro-2-[(E)-pent-2-en-4-ynyl]-8-[(E)-prop-1-enyl]-3,4,7,8-tetrahydro-2H-oxocine 250.11 15602162 BXGC0050854 Ricinine C8H8N2O2 PETSAYFQSGAEQY-UHFFFAOYSA-N N#Cc1c(OC)ccn(c1=O)C InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 4-methoxy-1-methyl-2-oxopyridine-3-carbonitrile 164.06 10666 CHEMBL1329957 BXGC0050855 n.a C17H16O4 UCRZVWKJRYPHMU-LBPRGKRZSA-N COc1ccc(cc1)C[C@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C17H16O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-7,9,12,18H,8,10H2,1H3/t12-/m0/s1 (3S)-7-hydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one 284.1 51533159 BXGC0050856 dehydrotremetone C13H12O2 DMYZBECNVZSNRN-UHFFFAOYSA-N CC(=O)c1ccc2c(c1)cc(o2)C(=C)C InChI=1S/C13H12O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-7H,1H2,2-3H3 1-(2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone 200.08 324281 BXGC0050857 3-O-Tetradecanoyl-1-cyano-2-methyl-1,2-propene C19H33NO2 QTTXQEAPXJSHOE-SDXDJHTJSA-N CCCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C InChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(21)22-17-18(2)15-16-20/h15H,3-14,17H2,1-2H3/b18-15- [(Z)-3-cyano-2-methylprop-2-enyl] tetradecanoate 307.25 5321837 BXGC0050858 Vibsanin P C25H38O5 ISSYTMWXBGIZDF-XWMBFTBISA-N OC/C/1=C/C[C@](C)(C/C=C/C(O)(C)C)/C=C/[C@H]([C@]2([C@H](CC1)O2)C)OC(=O)C=C(C)C InChI=1S/C25H38O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-16,20-21,26,28H,8-9,13-14,17H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m1/s1 [(1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-10-yl] 3-methylbut-2-enoate 418.27 643712 CHEMBL472640 BXGC0050859 n.a C15H16O9 HOIXTKAYCMNVMY-PHKUPRBYSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2O)oc(=O)cc3)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10+,12+,13-,15-/m1/s1 340.08 BXGC0050860 Curcumanolide D C15H22O3 PULYPMUFWFJDDV-ZETOZRRWSA-N O=C1O[C@@]2(C=C1C(O)(C)C)[C@H](C)CC[C@H]2C(=C)C InChI=1S/C15H22O3/c1-9(2)11-7-6-10(3)15(11)8-12(13(16)18-15)14(4,5)17/h8,10-11,17H,1,6-7H2,2-5H3/t10-,11+,15+/m1/s1 (5R,6R,9S)-3-(2-hydroxypropan-2-yl)-6-methyl-9-prop-1-en-2-yl-1-oxaspiro[4.4]non-3-en-2-one 250.16 71578720 CHEMBL2332424 BXGC0050861 n.a C36H55NO4 NTQKOIIVKYUAIJ-KUSDYDCVSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1cc(cc2)C[C@@H]1OC1(C)C InChI=1S/C36H55NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(38)40-27-31(35(2,3)39)30-26-37-32-23-22-28(24-29(30)32)25-33-36(4,5)41-33/h10-11,13-14,22-24,26,31,33,37,39H,6-9,12,15-21,25,27H2,1-5H3/b11-10-,14-13-/t31-,33+/m1/s1 565.41 BXGC0050862 n.a C37H58O9 YPOBUDKLSCZLJL-OLZYCKSRSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H58O9/c1-19-11-16-37(32(42)43)18-17-35(6)21(25(37)20(19)2)9-10-23-34(5)14-13-24(33(3,4)22(34)12-15-36(23,35)7)45-31-28(40)26(38)27(39)29(46-31)30(41)44-8/h9,19-20,22-29,31,38-40H,10-18H2,1-8H3,(H,42,43)/t19-,20+,22+,23-,24+,25+,26+,27+,28-,29+ (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 646.41 49871377 BXGC0050863 Isohexyl 2-methylbutyrate C11H22O2 RMXBPCDIHPZCQB-UHFFFAOYSA-N CCC(C(=O)OCCCC(C)C)C InChI=1S/C11H22O2/c1-5-10(4)11(12)13-8-6-7-9(2)3/h9-10H,5-8H2,1-4H3 4-methylpentyl 2-methylbutanoate 186.16 85790712 BXGC0050864 (5E,9E,11aS)-3,6,10-Trimethyl-2,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one C15H20O2 SLGKCOCDZZQQLY-FWTSASMKSA-N C/C/1=C/CC/C(=C\CC2=C(C(=O)O[C@H]2C1)C)/C InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3/b10-7-,11-6-/t14-/m0/s1 (5Z,9Z,11aS)-3,6,10-trimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one 232.15 102332267 BXGC0050865 1,1-didodecoxyhexadecane C40H82O2 IQWYYPSAYLKEME-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(OCCCCCCCCCCCC)OCCCCCCCCCCCC InChI=1S/C40H82O2/c1-4-7-10-13-16-19-22-23-24-25-28-31-34-37-40(41-38-35-32-29-26-20-17-14-11-8-5-2)42-39-36-33-30-27-21-18-15-12-9-6-3/h40H,4-39H2,1-3H3 1,1-didodecoxyhexadecane 594.63 41920 BXGC0050866 (6R,7S,10R,11S,14R)-2,6,10-Trimethyl-14-[(S)-1-hydroxy-1-methyl-3-(3beta-hydroxy-3,7,7-trimethyl-6beta-bromohexahydrooxepin-2beta-yl)propyl]-2,7:6,11:10,14-triepoxy-3-tetradecene C30H51BrO6 GOJQGQABYBPKGL-KJRAITSESA-N Br[C@@H]1CC[C@]([C@@H](OC1(C)C)CC[C@@]([C@H]1CC[C@H]2[C@@](O1)(C)CC[C@H]1[C@@](O2)(C)CC=CC(O1)(C)C)(O)C)(C)O InChI=1S/C30H51BrO6/c1-25(2)15-9-16-29(7)24(34-25)14-19-30(8)23(37-29)11-10-21(36-30)28(6,33)18-13-22-27(5,32)17-12-20(31)26(3,4)35-22/h9,15,20-24,32-33H,10-14,16-19H2,1-8H3/t20-,21-,22+,23+,24+,27+,28+,29-,30-/m1/s1 586.29 102432674 BXGC0050867 n.a C37H60O11 AECFRWIMGJUAKO-NGFLPQLESA-N OC[C@H]1O[C@H](OC(=O)C[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C37H60O11/c1-19-9-12-37(16-25(41)48-31-28(44)27(43)26(42)22(17-38)47-31)14-13-34(4)20(29(37)36(19,6)46)7-8-24-32(2)15-21(40)30(45)33(3,18-39)23(32)10-11-35(24,34)5/h7,19,21-24,26-31,38-40,42-46H,8-18H2,1-6H3/t19-,21-,22-,23+,24-,26-,27+,28-,29-,3 680.41 BXGC0050868 Epibuphanisine C17H19NO3 HATSAIPBKRRCME-JCURWCKSSA-N CO[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1 InChI=1S/C17H19NO3/c1-19-12-2-3-17-4-5-18(16(17)7-12)9-11-6-14-15(8-13(11)17)21-10-20-14/h2-3,6,8,12,16H,4-5,7,9-10H2,1H3/t12-,16+,17+/m0/s1 285.14 12302149 CHEMBL512945 BXGC0050869 n.a C44H76O24 OAEIEZZFMUVSDP-DTXMUUGGSA-N OC[C@@H]1O[C@H](O/C=C(/CC/C=C(/CCC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)\C)\C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H76O24/c1-17(9-7-11-18(2)15-59-43-38(33(55)28(50)23(13-45)64-43)67-41-35(57)31(53)26(48)21(5)62-41)10-8-12-19(3)16-60-44-39(68-42-36(58)32(54)27(49)22(6)63-42)37(29(51)24(14-46)65-44)66-40-34(56)30(52)25(47)20(4)61-40/h10,16,18,20-58H,7-9,11-1 988.47 BXGC0050870 Ergocalciferols C28H44O MECHNRXZTMCUDQ-OQGZBSKRSA-N O[C@H]1CCC(=C([2H])[2H])/C(=C(\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/[2H])/C1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1/i4D2,13D (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-ol 396.34 66577029 BXGC0050871 Decursinol C14H14O4 BGXFQDFSVDZUIW-LBPRGKRZSA-N O=c1ccc2c(o1)cc1c(c2)C[C@@H](C(O1)(C)C)O InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1 (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one 246.09 442127 50259817 CHEMBL481657 BXGC0050872 loniceracetalide A C21H32O11 FYLXQAYYBFZLSK-NQMWKHINSA-N C=C[C@H]1[C@@H](OC=C([C@H]1CC1O[C@H]([C@H](O1)C)C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H32O11/c1-5-11-12(6-15-29-9(2)10(3)30-15)13(19(26)27-4)8-28-20(11)32-21-18(25)17(24)16(23)14(7-22)31-21/h5,8-12,14-18,20-25H,1,6-7H2,2-4H3/t9-,10+,11-,12+,14-,15?,16-,17+,18-,20+,21+/m1/s1 methyl (2S,3R,4S)-4-[[(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 460.19 637857 BXGC0050873 n.a C21H28O7 NPDQLWRTTFHHJN-KHQHHMTESA-N COC1=C(C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@@H](C1=O)[C@]1(C)[C@@H]([C@H]3O)[C@H](C)C[C@@H](C1=O)O)C InChI=1S/C21H28O7/c1-8-6-11(22)18(26)21(4)13(8)14(24)19-20(3)10(7-12(23)28-19)9(2)16(27-5)15(25)17(20)21/h8,10-11,13-14,17,19,22,24H,6-7H2,1-5H3/t8-,10+,11+,13-,14-,17-,19-,20+,21+/m1/s1 392.18 BXGC0050874 n.a C38H48O6 GXYVUXJLRPVWEK-YRYFZAEHSA-N C/C(=C\C[C@H]1C[C@@]2(CC=C(C)C)C(=O)c3c([C@@](C1(C)C)(C2=O)CC=C(C)C)oc1c(c3=O)cc(c(c1)O)O)/CCC=C(C)C InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)13-14-26-21-37(17-15-23(3)4)33(42)31-32(41)27-19-28(39)29(40)20-30(27)44-34(31)38(35(37)43,36(26,8)9)18-16-24(5)6/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-13+/t26-,37-,38+/m0/s1 600.35 25209205 BXGC0050875 alpha-Biotol C15H24O OBSHMGYCMVPNRU-MCZMQQNQSA-N O[C@H]1C[C@H]([C@]23[C@@H]1C(C)(C)[C@@H](C3)C(=CC2)C)C InChI=1S/C15H24O/c1-9-5-6-15-8-11(9)14(3,4)13(15)12(16)7-10(15)2/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12+,13+,15+/m1/s1 220.18 11063977 BXGC0050876 n.a C40H44O15 IUVYLSGQSDYTSW-SOGHIHTMSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C1[C@]14OC(=O)C5=C1C[C@@H]1[C@]([C@@H]4C[C@]3(OO)[C@@H]3[C@H]2C3)(C)[C@@H]2C[C@@H]2[C@@]1(O)COC(=O)/C(=C/COC(=O)CCC(=O)OC5)/C)C)/C InChI=1S/C40H44O15/c1-16-8-9-51-26(41)6-7-27(42)52-14-18-19-12-24-36(3,20-10-22(20)38(24,48)15-53-33(16)45)25-13-39(55-49)23-11-21(23)37(4)31(39)29(40(19,25)54-35(18)47)28(30(43)32(37)44)17(2)34(46)50-5/h8,20-25,32,44,48-49H,6-7,9-15H2,1-5H3/b16-8+,28-17- 764.27 BXGC0050877 (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-Dihydro-2H-Chromene-3,5,7-Triol;Hydrate C15H14O6.H2O OFUMQWOJBVNKLR-NQQJLSKUSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O.O InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate 290.08 107957 CHEMBL1256783 BXGC0050878 n.a C15H22O3 NSKZHEJLXTXTRN-FRCJOOGCSA-N O=C1C=C2[C@H](C)CC[C@H]3[C@@]2([C@@H]([C@@H]1C)OC3(C)C)O InChI=1S/C15H22O3/c1-8-5-6-12-14(3,4)18-13-9(2)11(16)7-10(8)15(12,13)17/h7-9,12-13,17H,5-6H2,1-4H3/t8-,9-,12-,13-,15+/m1/s1 250.16 71726173 CHEMBL2386313 BXGC0050879 3-NONEN-2-ONE C9H16O HDKLIZDXVUCLHQ-BQYQJAHWSA-N CCCCC/C=C/C(=O)C InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+ (E)-non-3-en-2-one 140.12 5317045 BXGC0050880 Cudraflavone B C25H24O6 XIWCDUHPYMOFIL-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)c1ccc(cc1O)O)C InChI=1S/C25H24O6/c1-13(2)5-7-17-23(29)21-20(30-24(17)15-8-6-14(26)11-18(15)27)12-19-16(22(21)28)9-10-25(3,4)31-19/h5-6,8-12,26-28H,7H2,1-4H3 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 420.16 5319925 50193718 CHEMBL221907 BXGC0050881 n.a C31H52O IXHACUTUTOCSJE-YHIRXUKGSA-N CC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25-,26+,28-,29+,30-,31+/m1/s1 440.4 BXGC0050882 n.a C26H36O8 PABQXPPRKQRMTN-ICSFJGEMSA-N C/C=C(\C(=O)O[C@@H]1C=C(C)C(=O)[C@@]2([C@H]1C(=C)[C@H](O2)C[C@@H](C(O)(C)C)OC(=O)/C(=C\C)/C)OC)/C InChI=1S/C26H36O8/c1-10-14(3)23(28)32-19-12-16(5)22(27)26(31-9)21(19)17(6)18(34-26)13-20(25(7,8)30)33-24(29)15(4)11-2/h10-12,18-21,30H,6,13H2,1-5,7-9H3/b14-10-,15-11-/t18-,19-,20+,21+,26+/m1/s1 476.24 BXGC0050883 bromoform CHBr3 DIKBFYAXUHHXCS-UHFFFAOYSA-N BrC(Br)Br InChI=1S/CHBr3/c2-1(3)4/h1H 249.76 5558 MBR CHEMBL345248 BXGC0050884 n.a C20H20O14 SHIFRHHJGRQKNK-VAXKSQPESA-N OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C20H20O14/c21-5-12-17(33-18(30)6-1-8(22)13(26)9(23)2-6)15(28)16(29)20(32-12)34-19(31)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16-,17-,20+/m0/s1 484.09 BXGC0050885 Lespeflorin I2 C25H24O6 RBMYHWVIWHGISG-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1cc(c(c2CC=C(C)C)O)O)C InChI=1S/C25H24O6/c1-12(2)5-7-14-9-16-20(11-18(14)26)30-25(29)21-17-10-19(27)22(28)15(8-6-13(3)4)23(17)31-24(16)21/h5-6,9-11,26-28H,7-8H2,1-4H3 3,8,9-trihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one 420.16 25243392 CHEMBL564881 BXGC0050886 n.a C15H22O5 CEODATHMFBSLNY-NHYWBVRUSA-N OC[C@H](CC(=O)C[C@](CCC(=O)c1cocc1)(O)C)C InChI=1S/C15H22O5/c1-11(9-16)7-13(17)8-15(2,19)5-3-14(18)12-4-6-20-10-12/h4,6,10-11,16,19H,3,5,7-9H2,1-2H3/t11-,15-/m0/s1 282.15 BXGC0050887 Xerophilusin A C22H28O7 AFBNZCDGSSSCST-LKXIHEMSSA-N CC(=O)O[C@H]1C[C@H]2C(=C)C(=O)[C@@]34[C@@H]1[C@@]15CCCC([C@H]5[C@@H]([C@@]4(O[C@@H]1O[C@H]23)O)O)(C)C InChI=1S/C22H28O7/c1-9-11-8-12(27-10(2)23)13-20-7-5-6-19(3,4)14(20)16(25)22(26)21(13,15(9)24)17(11)28-18(20)29-22/h11-14,16-18,25-26H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16-,17+,18-,20+,21-,22-/m0/s1 404.18 44445773 CHEMBL404203 BXGC0050888 Flavescenone B C21H18O7 VPKPEWORLNRATH-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1cc2OCOc2cc1O)C InChI=1S/C21H18O7/c1-10(2)3-4-11-14(22)7-18-19(20(11)24)21(25)13(8-26-18)12-5-16-17(6-15(12)23)28-9-27-16/h3,5-8,22-24H,4,9H2,1-2H3 5,7-dihydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-6-(3-methylbut-2-enyl)chromen-4-one 382.11 101238024 BXGC0050889 n.a C31H50O MKWMTIOECBKZQA-UEBIAWITSA-N CC(=C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h22-26,32H,1,3,9-19H2,2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 438.39 BXGC0050890 Bupleuroside III C43H72O14 GLQYFMRUYWFXGT-CLAVQOJNSA-N COC1C=C2C3CC(C)(C)CCC3(CO)[C@H](C[C@]2([C@]2(C1[C@@]1(C)CCC([C@@](C1CC2)(C)CO)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C)O InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23?,24?, (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(4R,6aR,6bS,8S,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl) 812.49 10440422 BXGC0050891 9-Hydroxysemperoside C16H24O10 HEMJJAMBCLSDOJ-WYDAMWJBSA-N OC[C@H]1O[C@@H](O[C@H]2OC[C@]3([C@H]4[C@@H]2C(=O)O[C@H]4C[C@@H]3C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-5-2-6-9-8(13(21)24-6)14(23-4-16(5,9)22)26-15-12(20)11(19)10(18)7(3-17)25-15/h5-12,14-15,17-20,22H,2-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,14+,15-,16-/m0/s1 376.14 101098710 BXGC0050892 n.a C15H26O QHNIGCGGGCYOFP-CGNPOWQISA-N O[C@H]1C[C@@H]2[C@H]([C@@]3([C@@H]1CCC[C@H]3C)C)C2(C)C InChI=1S/C15H26O/c1-9-6-5-7-10-12(16)8-11-13(14(11,2)3)15(9,10)4/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12+,13+,15+/m1/s1 (1aR,3S,3aS,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,3a,4,5,6,7,7b-octahydro-1aH-cyclopropa[a]naphthalen-3-ol 222.2 22215266 BXGC0050893 1,5,5,8-Tetramethyl-3,7-cycloundecadien-1-ol C15H26O ZLMAVMBYWKVCLV-QYKINMCYSA-N C/C/1=C/CC(C)(C)/C=C/CC(CCC1)(C)O InChI=1S/C15H26O/c1-13-7-5-10-15(4,16)11-6-9-14(2,3)12-8-13/h6,8-9,16H,5,7,10-12H2,1-4H3/b9-6+,13-8- (3E,7Z)-1,5,5,8-tetramethylcycloundeca-3,7-dien-1-ol 222.2 5367678 BXGC0050894 Hyuganoside II C20H28O10 LKFCTFLKUBJQLA-GMMZNBDUSA-N OC[C@H]1O[C@@H](Oc2c(CCC(=O)O)ccc3c2CC(O3)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H28O10/c1-20(2,27)13-7-10-11(28-13)5-3-9(4-6-14(22)23)18(10)30-19-17(26)16(25)15(24)12(8-21)29-19/h3,5,12-13,15-17,19,21,24-27H,4,6-8H2,1-2H3,(H,22,23)/t12-,13?,15-,16+,17-,19+/m1/s1 3-[2-(2-hydroxypropan-2-yl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid 428.17 11293284 BXGC0050895 n.a C31H41NO8S DONIPVCAKBPJLH-MWQBQVIPSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC=N1)C InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21-,22-,23-,24-,26+,27-,28-,29+,30 587.26 BXGC0050896 Lancifodilactone C C29H36O10 CWFGQJNQESAHDH-ZHZJFANBSA-N O=C1C[C@@H]2[C@@]3(O1)C[C@]14CC[C@]5([C@H]6[C@](O1)(C(=O)[C@@H]4[C@H](C[C@H]3C(O2)(C)C)O)O[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]6[C@@H](C5=O)C)C InChI=1S/C29H36O10/c1-11-17-20-19(12(2)24(34)35-20)38-29-21(17)26(5,22(11)32)6-7-27(39-29)10-28-14(8-13(30)18(27)23(29)33)25(3,4)36-15(28)9-16(31)37-28/h11-15,17-21,30H,6-10H2,1-5H3/t11-,12-,13-,14-,15+,17+,18-,19+,20+,21-,26-,27-,28+,29-/m0/s1 544.23 131857129 BXGC0050897 gentiobiose C12H22O11 DLRVVLDZNNYCBX-CQUJWQHSSA-N OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1 (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 342.12 5460026 BXGC0050898 justicidins C22H18O7 RHTTTZYNBXNPSZ-UHFFFAOYSA-N COc1cc2c(c3ccc4c(c3)OCO4)c3COC(=O)c3c(c2cc1OC)OC InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)20-14(9-27-22(20)23)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-1H-benzo[f][2]benzofuran-3-one 394.11 493173 CHEMBL455623 BXGC0050899 Raspberry ketone glucoside C16H22O7 IDONYWHRKBUDOR-IBEHDNSVSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CCC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one 326.14 5320521 CHEMBL4211137 BXGC0050900 n.a C22H34O3 DVASWGUNFKKFPR-LCSZQOBJSA-N O=C[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC/C(=C/COC(=O)C)/C)C InChI=1S/C22H34O3/c1-16(11-14-25-18(3)24)7-9-19-17(2)8-10-20-21(4,15-23)12-6-13-22(19,20)5/h11,15,19-20H,2,6-10,12-14H2,1,3-5H3/b16-11+/t19-,20-,21+,22+/m0/s1 346.25 BXGC0050901 cinnamic alcohol C9H10O OOCCDEMITAIZTP-DAXSKMNVSA-N OC/C=C\c1ccccc1 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4- (Z)-3-phenylprop-2-en-1-ol 134.07 5280511 CHEMBL118958 BXGC0050902 Tanshindiol A C18H16O5 TZHMQUSSYNZSTA-SFHVURJKSA-N OC[C@@]1(O)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m0/s1 (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 312.1 11056055 BXGC0050903 malacitanolide C20H26O8 OZJAAHIGUMFSHY-MYBIUHGVSA-N OC[C@@H](C(=C)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@@H]([C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)C=O)O InChI=1S/C20H26O8/c1-9(12(23)8-22)18(25)27-13-6-20(3)14(24)5-4-11(7-21)16(20)17-15(13)10(2)19(26)28-17/h7,11-17,22-24H,1-2,4-6,8H2,3H3/t11-,12+,13+,14-,15-,16-,17+,20+/m1/s1 [(3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate 394.16 10739390 CHEMBL464125 BXGC0050904 PULCHELSTYRENE B C18H20O5 AGVVZMFQGIQOBR-XQRVVYSFSA-N COc1cc(C/C=C\c2ccc(c(c2OC)OC)O)ccc1O InChI=1S/C18H20O5/c1-21-16-11-12(7-9-14(16)19)5-4-6-13-8-10-15(20)18(23-3)17(13)22-2/h4,6-11,19-20H,5H2,1-3H3/b6-4- 4-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-1-enyl]-2,3-dimethoxyphenol 316.13 11220804 CHEMBL465803 BXGC0050905 n.a C22H26O7 DCAILSQMQMIYOU-QPGLYAHGSA-N CO[C@@H](C(O)(C)C)Cc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC InChI=1S/C22H26O7/c1-22(2,27)19(29-4)11-15-17(25)12-18(28-3)20(21(15)26)16(24)10-7-13-5-8-14(23)9-6-13/h5-10,12,19,23,25-27H,11H2,1-4H3/b10-7+/t19-/m1/s1 402.17 BXGC0050906 Vitexdoin A C19H18O6 PNRPRUVCFFHMMC-LIRRHRJNSA-N O=CC1=Cc2cc(O)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O InChI=1S/C19H18O6/c1-25-18-6-10(2-3-15(18)22)19-13-7-17(24)16(23)5-11(13)4-12(8-20)14(19)9-21/h2-8,14,19,21-24H,9H2,1H3/t14-,19-/m0/s1 (3R,4S)-6,7-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-3,4-dihydronaphthalene-2-carbaldehyde 342.11 44478946 CHEMBL1079287 BXGC0050907 cyclanoline C20H23NO4 LKLWVKCEYSPQHL-KKSFZXQISA-O COc1cc2CC[N@@+]3([C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC)C InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1 (7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol 342.17 3082134 BXGC0050908 n.a C33H52O7 HZRFVMZYFNUKSI-WHCWAQRPSA-N CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)[C@@H](C(O)(C)C)O InChI=1S/C33H52O7/c1-18(34)39-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(40-28(19)38-9)27(36)30(4,5)37/h11,19-21,23-24,26-28,36-37H,10,12-17H2,1-9H3/t19-,20-,21-,23+,24-,26+,27-,28+,31-,32+,33-/m0/s1 560.37 BXGC0050909 n.a C48H72O13 ZRYHPEOHTDJRCY-BTKKCQBZSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C(\C)/c3cc(O)c(cc3C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C[C@H](O)[C@@H]([C@H](O2)[C@H](CC)C)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C48H72O13/c1-12-25(2)45-30(7)38(50)24-48(61-45)23-34-19-33(60-48)17-16-28(5)44(27(4)15-13-14-26(3)35-20-37(49)29(6)18-36(35)47(52)57-34)58-42-22-40(54-11)46(32(9)56-42)59-41-21-39(53-10)43(51)31(8)55-41/h13-16,18,20,25,27,30-34,38-46,49-51H,12,17 856.5 BXGC0050910 Torifolin 5-O-beta-D-galactopyranoside C27H30O17 YOXWSUCVDVXAMX-VMJMUREYSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(cc(c3)O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17+,18+,20+,21+,22-,23-,26-,27+/m1/s1 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one 626.15 5320832 BXGC0050911 Quercetin 3-robinobioside C27H30O16 IKGXIBQEEMLURG-PWJZREMGSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@@H](C(C1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8?,15?,17-,18-,20-,21?,22?,23?,26+,27-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 44259100 BXGC0050912 2,5-Dihydroxycinnamic acid C9H8O4 JXIPYOZBOMUUCA-UHFFFAOYSA-N OC(=O)C=Cc1cc(O)ccc1O InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,10-11H,(H,12,13) 3-(2,5-dihydroxyphenyl)prop-2-enoic acid 180.04 181581 BXGC0050913 2a,3a-Dihydroxyandrostan-16-one C19H28O4 ONICYSBMOZSVKS-DBZSEJJRSA-N O=C1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]31CO[C@@](C3)([C@H](C2)O)O InChI=1S/C19H28O4/c1-17-5-4-14-13(15(17)7-12(20)8-17)3-2-11-6-16(21)19(22)9-18(11,14)10-23-19/h11,13-16,21-22H,2-10H2,1H3/t11-,13+,14-,15-,16-,17+,18+,19-/m0/s1 320.2 139077048 BXGC0050914 n.a C26H33ClO10 GTHKEJRKRGQZPU-PCNNKYCXSA-N CC(=O)O[C@H]1CC[C@@]2([C@H]3[C@@]1(C)[C@H](/C=C\C(=C)[C@@H]([C@H]1[C@@]([C@H]3OC(=O)C)(O)[C@@H](C)C(=O)O1)Cl)OC(=O)C)OC2 InChI=1S/C26H33ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h7-8,13,17-22,32H,1,9-11H2,2-6H3/b8-7-/t13-,17-,18-,19-,20+,21-,22-,24-,25+,26-/m0/s1 540.18 11786042 BXGC0050915 isocoronarin D C20H30O3 WCYYIFXENZTEHA-HBSPNOSKSA-N C=C1CC[C@@H]2[C@]([C@H]1C/C=C/1\[C@@H](O)COC1=O)(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16-,17-,20+/m0/s1 (3E,4R)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 318.22 46871816 CHEMBL1099267 BXGC0050916 (1S,2S)-1-(4-Hydroxy-3-methoxyphenyl)-2-[2,6-dimethoxy-4-[(E)-3-hydroxy-1-propenyl]phenoxy]-1,3-propanediol C21H26O8 JVQPMSYMHZSFNV-UVEXCMSLSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)O)O)CO InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m0/s1 (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propane-1,3-diol 406.16 54584416 CHEMBL1760018 BXGC0050917 Robustaol A C25H30O9 VQIUVVRPDIFIPV-UHFFFAOYSA-N O=Cc1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C(C)C)OC)c(c(c1O)C(=O)CC(C)C)O InChI=1S/C25H30O9/c1-10(2)7-16(27)17-22(31)14(21(30)15(9-26)24(17)33)8-13-20(29)12(5)25(34-6)18(23(13)32)19(28)11(3)4/h9-11,29-33H,7-8H2,1-6H3 3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-(3-methylbutanoyl)benzaldehyde 474.19 442541 BXGC0050918 CUDRATRICUSXANTHONE L C18H16O6 FJCLLPPQHWALHG-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc1cc(O)c(cc1c2=O)O)O)(C)C InChI=1S/C18H16O6/c1-4-18(2,3)15-12(22)6-11(21)14-16(23)8-5-9(19)10(20)7-13(8)24-17(14)15/h4-7,19-22H,1H2,2-3H3 1,3,6,7-tetrahydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one 328.09 16757392 50217270 CHEMBL228337 BXGC0050919 n.a C20H26O5 DTOFRQNTRKNUMY-YFTOEFSKSA-N C/C=C(\C(=O)O[C@@H]1/C=C(\C)/CC[C@H]2[C@@](C[C@H]3[C@H]1C(=C)C(=O)O3)(C)O2)/C InChI=1S/C20H26O5/c1-6-12(3)18(21)23-14-9-11(2)7-8-16-20(5,25-16)10-15-17(14)13(4)19(22)24-15/h6,9,14-17H,4,7-8,10H2,1-3,5H3/b11-9+,12-6-/t14-,15+,16+,17+,20+/m1/s1 346.18 BXGC0050920 n.a C35H54O14 COIUWGNHAYDCDZ-RYZDBJHRSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3/t17-,18-,19+,20+,21+,22-,23-,25 698.35 BXGC0050921 3beta-Acetyl-11alpha,28-dihydroxyschimperone C32H50O5 UPHRFSVILBBJNB-MMDTXXKNSA-N OC[C@@]12CCC(C[C@H]2C2=C[C@H]([C@H]3[C@@]([C@@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)O)(C)C InChI=1S/C32H50O5/c1-19(34)37-25-10-11-29(6)23(28(25,4)5)9-12-30(7)26(29)22(35)15-20-21-16-27(2,3)13-14-32(21,18-33)24(36)17-31(20,30)8/h15,21-23,25-26,33,35H,9-14,16-18H2,1-8H3/t21-,22+,23-,25-,26+,29-,30+,31+,32+/m0/s1 [(3S,4aR,6aR,6bS,8aS,12aS,14R,14aR,14bS)-14-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl] acetate 514.37 101426134 BXGC0050922 Desfuranoazadiradione C24H32O4 RACYWTTYSJTPOV-TUJRATNISA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)C[C@@]1(CC3)C)(C)C=CC(=O)C2(C)C InChI=1S/C24H32O4/c1-14(25)28-20-12-17-21(2,3)19(27)8-10-23(17,5)16-7-9-22(4)13-15(26)11-18(22)24(16,20)6/h8,10-11,16-17,20H,7,9,12-13H2,1-6H3/t16-,17+,20-,22+,23-,24-/m1/s1 [(5R,7R,8R,9R,10R,13S)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate 384.23 52952012 CHEMBL1774395 BXGC0050923 n.a C20H36O2 PSLCTZOBRFAUNH-HHQLMWAKSA-N OC/C=C(/CC[C@@H]1[C@H]2CCCC([C@@]2(C)CC[C@@]1(C)O)(C)C)\C InChI=1S/C20H36O2/c1-15(10-14-21)8-9-17-16-7-6-11-18(2,3)19(16,4)12-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17-,19+,20-/m1/s1 308.27 BXGC0050924 Tigonin C56H92O27 QERHBVOJJKVACB-NAURGQNWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)8 1196.58 441897 BXGC0050925 Methyl (1S,15R,18R,19R,20S)-18-Hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate C21H26N2O3 BLGXFZZNTVWLAY-MQPLHJKPSA-N COC(=O)[C@H]1[C@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18+,19+/m0/s1 methyl (1S,15R,18R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 354.19 3058605 50407152 CHEMBL2079555 BXGC0050926 (R)-3-Methylheptane C8H18 LAIUFBWHERIJIH-MRVPVSSYSA-N CCCC[C@@H](CC)C InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m1/s1 (3R)-3-methylheptane 114.14 12263096 BXGC0050927 Ginsenoside Rg3 C42H72O13 RWXIFXNRCLMQCD-ROLNXZHXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)C3[C@@]2(C)CCC3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23-,24-,25-,26?,27?,28+ (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,8R,10R,12R,14R)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan- 784.5 44202122 BXGC0050928 cytisine C11H14N2O ANJTVLIZGCUXLD-IUCAKERBSA-N O=c1cccc2n1C[C@@H]1CNC[C@@H]2C1 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9-/m0/s1 190.11 442949 BXGC0050929 7-Hydroxy-6,9a-dimethyl-3-methylene-decahydro-azuleno[4,5-b]furan-2,9-dione C15H20O4 WFMZXKFPRCNRAW-UHFFFAOYSA-N CC1CCC2C(C3(C1C(O)CC3=O)C)OC(=O)C2=C InChI=1S/C15H20O4/c1-7-4-5-9-8(2)14(18)19-13(9)15(3)11(17)6-10(16)12(7)15/h7,9-10,12-13,16H,2,4-6H2,1,3H3 7-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione 264.14 534579 BXGC0050930 Gynosaponin III C48H82O17 XSHJFTKDQLYDGW-WYJJCBOFSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H82O17/c1-22(2)11-10-15-48(9,65-43-40(37(57)34(54)27(21-50)62-43)64-41-38(58)35(55)32(52)23(3)60-41)24-12-17-47(8)31(24)25(51)19-29-45(6)16-14-30(44(4,5)28(45)13-18-46(29,47)7)63-42-39(59)36(56)33(53)26(20-49)61-42/h11,23-43,49-59H,10,12-21H2, (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahy 930.56 102165749 BXGC0050931 2-(4-hydroxy-3-nitrophenyl)ethanol C8H9NO4 IPWLQQBKTBBLID-UHFFFAOYSA-N OCCc1ccc(c(c1)N(=O)=O)O InChI=1S/C8H9NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,5,10-11H,3-4H2 4-(2-hydroxyethyl)-2-nitrophenol 183.05 14520116 BXGC0050932 (-)-(7R,8R)-7-O-Acetylpolysphorin C25H32O8 KDVYEAVKWMGOPV-YDORHEMQSA-N C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)OC(=O)C)C InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9-15,23H,1-8H3/b10-9+/t15-,23+/m1/s1 [(1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate 460.21 76317426 CHEMBL3105535 BXGC0050933 p-Menth-2-en-7-ol C10H18O JWRJGMUBDGIGRT-UHFFFAOYSA-N OCC1CCC(C=C1)C(C)C InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,8-11H,4,6-7H2,1-2H3 (4-propan-2-ylcyclohex-2-en-1-yl)methanol 154.14 564463 BXGC0050934 n.a C30H32O7 FILGQFAYAGVNGM-GOSISDBHSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c3c(O)cc(c4c3[C@@H](Cc1c2=O)C(O4)(C)C)O)O)C InChI=1S/C30H32O7/c1-13(2)7-9-15-24(33)16(10-8-14(3)4)27-23(25(15)34)26(35)17-11-18-21-22(28(17)36-27)19(31)12-20(32)29(21)37-30(18,5)6/h7-8,12,18,31-34H,9-11H2,1-6H3/t18-/m1/s1 504.21 BXGC0050935 18,20-epoxycalotropin C29H40O10 QRNDAKIOYGNEGS-SWOSTJJISA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23[C@]1(O)CC[C@@H]3[C@]1(OC2)COC(=O)C1)C InChI=1S/C29H40O10/c1-15-8-22(31)29(34)24(37-15)38-19-9-16-2-3-18-17(25(16,12-30)10-20(19)39-29)4-6-26-13-36-27(11-23(32)35-14-27)21(26)5-7-28(18,26)33/h12,15-22,24,31,33-34H,2-11,13-14H2,1H3/t15-,16+,17+,18-,19-,20-,21+,22+,24+,25-,26+,27-,28+,29+/m1/s1 548.26 44583860 CHEMBL509632 BXGC0050936 (R)-(+)-Menthofuran C10H14O YGWKXXYGDYYFJU-SSDOTTSWSA-N C[C@@H]1CCc2c(C1)occ2C InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1 (6R)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran 150.1 442478 50101991 CHEMBL3526658 BXGC0050937 (1R)-1beta,2alpha,3abeta,4beta,7alpha,11beta-Hexahydroxy-3alpha,8,11abeta,11cbeta-tetramethyl-1,2,3,3a,4,5,6abeta,7aalpha,10,11,11a,11balpha,11c-tridecahydro-6-oxa-7H-benzo[de]anthracene-5,10-dione C20H28O9 HXMUCWWCZOMGTO-HMOMASBHSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]([C@@]3([C@]1([C@@H]2[C@@H](O)[C@@H]([C@@H]3C)O)C)O)O)C)O InChI=1S/C20H28O9/c1-6-5-8(21)14(25)18(3)9(6)11(23)16-19(4)13(18)12(24)10(22)7(2)20(19,28)15(26)17(27)29-16/h5,7,9-16,22-26,28H,1-4H3/t7-,9+,10+,11+,12-,13+,14+,15-,16+,18-,19-,20-/m0/s1 412.17 44614657 CHEMBL1080702 BXGC0050938 Kealiinine B C21H21N3O3 ADAJQGCVARDFOO-UHFFFAOYSA-N COc1ccc(cc1)c1c2cc(OC)c(cc2cc2c1[nH]c(=N)n2C)OC InChI=1S/C21H21N3O3/c1-24-16-9-13-10-17(26-3)18(27-4)11-15(13)19(20(16)23-21(24)22)12-5-7-14(25-2)8-6-12/h5-11H,1-4H3,(H2,22,23) 6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazol-2-amine 363.16 23248790 CHEMBL2441625 BXGC0050939 n.a C26H38O6 NRPDVSQCYBOWBQ-OEOYNPKASA-N COC(/C=C/C[C@]1(C)CC=C(C(=O)[C@@H]([C@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)(C)C InChI=1S/C26H38O6/c1-18(2)15-23(29)32-14-10-22-21(16-19(3)28)24(30)20(17-27)9-13-26(22,6)12-8-11-25(4,5)31-7/h8-11,14-15,21-22,27H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t21-,22-,26-/m1/s1 446.27 BXGC0050940 lonijaposide B C25H31NO12 FPYKDTSNMCSLIB-ZHDNQQBJSA-N OCC[n+]1cc(/C=C/[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1)C(=O)[O-] InChI=1S/C25H31NO12/c1-3-15-16(5-4-13-8-14(22(32)33)10-26(9-13)6-7-27)17(23(34)35-2)12-36-24(15)38-25-21(31)20(30)19(29)18(11-28)37-25/h3-5,8-10,12,15-16,18-21,24-25,27-31H,1,6-7,11H2,2H3/b5-4+/t15-,16+,18-,19-,20+,21-,24+,25+/m1/s1 5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)pyridin-1-ium-3-carboxylate 537.18 24879110 CHEMBL465690 BXGC0050941 n.a C29H46N2O2 BJEAHAPLWWPUQZ-XGHHNQJOSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H](OC(=O)CC=C(C)C)[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(9-8-20-15-21(30-5)13-14-28(20,25)4)24-11-10-23-19(3)31(6)17-29(23,24)26/h7-8,19,21-26,30H,9-17H2,1-6H3/t19-,21-,22-,23+,24-,25-,26+,28-,29+/m0/s1 454.36 11178537 CHEMBL195752 BXGC0050942 xanthorrhizol C15H22O FKWGCEDRLNNZOZ-GFCCVEGCSA-N CC(=CCC[C@H](c1ccc(c(c1)O)C)C)C InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1 2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]phenol 218.17 93135 CHEMBL460033 BXGC0050943 Americanol A C18H18O6 NKYXNCKZTCGVJJ-QLJMBOKNSA-N OC/C=C/c1ccc2c(c1)O[C@H]([C@@H](O2)c1ccc(c(c1)O)O)CO InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+/t17-,18-/m0/s1 4-[(2S,3S)-3-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol 330.11 9818883 BXGC0050944 Reclinatoside C50H80O20 ALDUTNXSTVYFFC-RZJHMNTFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O) InChI=1S/C50H80O20/c1-20-9-14-50(62-18-20)21(2)32-29(70-50)16-28-26-8-7-24-15-25(10-12-48(24,5)27(26)11-13-49(28,32)6)65-47-43(69-45-40(59)37(56)34(53)23(4)64-45)41(60)42(30(17-51)66-47)68-46-38(57)35(54)31(67-46)19-61-44-39(58)36(55)33(52)22(3)63-44/h7,2 1000.52 101450224 BXGC0050945 Glycyrrhetinic Acid C42H62O16.H3N ILRKKHJEINIICQ-OOFFSTKBSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H azanium;(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene 822.4 62074 BXGC0050946 Glycyrrhizic Acid Monoammonium Salt C42H62O16.H3N ILRKKHJEINIICQ-OOFFSTKBSA-O O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=[O+])C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H azanium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyo 823.41 24821862 BXGC0050947 n.a C29H50O2 JPIPZDOGMHGBOS-VCPRHENPSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@H]1Cc2c(O[C@H]1C)c(C)c(c(c2C)O)C InChI=1S/C29H50O2/c1-19(2)12-9-13-20(3)14-10-15-21(4)16-11-17-26-18-27-24(7)28(30)22(5)23(6)29(27)31-25(26)8/h19-21,25-26,30H,9-18H2,1-8H3/t20-,21-,25+,26+/m1/s1 430.38 BXGC0050948 Calamusin E C15H22O3 JGPJOBKNJPPDNO-KAOXEZKKSA-N CC([C@@H]1C(=O)C[C@H]([C@@]21CC(=O)C(=C[C@@H]2O)C)C)C InChI=1S/C15H22O3/c1-8(2)14-11(16)6-10(4)15(14)7-12(17)9(3)5-13(15)18/h5,8,10,13-14,18H,6-7H2,1-4H3/t10-,13+,14-,15+/m1/s1 (1R,4S,5R,10S)-10-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene-3,7-dione 250.16 60156054 CHEMBL2063013 BXGC0050949 Microtropioside B C26H46O9 NZHFYMRBDOPCJB-UCGMPUQESA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@]2([C@H]3CC[C@](O2)(C)[C@H](CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H46O9/c1-23(2)15-6-10-25(4)16(7-11-26(5,35-25)17(29)13-28)24(15,3)9-8-18(23)34-22-21(32)20(31)19(30)14(12-27)33-22/h14-22,27-32H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19-,20+,21-,22+,24-,25+,26-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(3R,4aS,6aS,8R,10aR,10bS)-3-[(1S)-1,2-dihydroxyethyl]-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 502.31 101506966 BXGC0050950 Pyrrolidonecarboxylic Acid C5H7NO3 ODHCTXKNWHHXJC-GSVOUGTGSA-N OC(=O)[C@H]1CCC(=N1)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 (2R)-5-oxopyrrolidine-2-carboxylic acid 129.04 439685 BXGC0050951 n.a C74H120O38 YFPIJADURJHEIX-UOKRXJMJSA-N O[C@@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)O)[C@H](O[C@@H]([C@@H]1O)CO[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@]([C@]2(C[C@@H]1O)C)(C)CC[ InChI=1S/C74H120O38/c1-26-40(80)46(86)52(92)60(103-26)101-24-35-45(85)48(88)59(111-64-54(94)49(89)56(27(2)104-64)108-63-55(95)57(33(78)23-99-63)109-61-50(90)41(81)30(75)20-97-61)67(106-35)112-68(96)74-17-16-69(3,4)18-29(74)28-10-11-37-71(7)14-13-39(70(5,6 1616.75 BXGC0050952 ponasteroside A C33H54O11 CNAKQRUFJWYXIC-PPOCGGKUSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3C(=O)C=C4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@@]4(O)CC[C@@H]2[C@]([C@@H](CCC(C)C)O)(O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+, (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 626.37 12314455 BXGC0050953 Bufogenin C24H32O4 ATLJNLYIJOCWJE-CWMZOUAVSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1 384.23 6917974 CHEMBL250172 BXGC0050954 taxumairol B C28H40O12 WJMBBODKITXTJA-HIRGMTDPSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@]4(OC4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)O)C)O InChI=1S/C28H40O12/c1-12-17(37-13(2)29)10-28(35)24(40-16(5)32)22-26(8,18(33)9-19(38-14(3)30)27(22)11-36-27)23(34)21(39-15(4)31)20(12)25(28,6)7/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19-,21+,22-,23-,24-,26+,27+,28+/m0/s1 568.25 10053709 CHEMBL516669 BXGC0050955 xi-Caesalpin C24H32O7 DUHPHBZGBZJWBZ-FRZBIBBKSA-N CC(=O)O[C@@H]1[C@H]2C(=C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@H]1O)(O)C(C)(C)CC[C@@H]2OC(=O)C)C InChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(31-14(3)26)21(27)24(28)22(4,5)9-7-18(23(16,24)6)30-13(2)25/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3/t16-,18-,19-,20+,21-,23-,24+/m0/s1 [(1S,4aR,5S,6R,6aR,11aS,11bS)-6-acetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 432.21 101599953 BXGC0050956 n.a C20H26O6 DHVIVSFSRBQHPI-UMFZPZCISA-N C[C@@H]1CC[C@@]2([C@@]3([C@@]1(O)C[C@H](OC3=O)c1cocc1)C(=O)CCC2(C)C)O InChI=1S/C20H26O6/c1-12-4-8-19(24)17(2,3)7-5-15(21)20(19)16(22)26-14(10-18(12,20)23)13-6-9-25-11-13/h6,9,11-12,14,23-24H,4-5,7-8,10H2,1-3H3/t12-,14+,18-,19-,20+/m1/s1 362.17 BXGC0050957 hydroxysafflor yellow A C27H32O16 IAVUBSCVWHLRGE-UXEKTNMQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1=C(O)/C(=C(/C=C/c2ccc(cc2)O)\O)/C(=O)C(C1=O)(O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s (6E)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione 612.17 6443665 BXGC0050958 inosine C10H12N4O5 UGQMRVRMYYASKQ-PYPIENLJSA-N OCC1O[C@H](C(C1O)O)n1cnc2c1ncnc2O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4?,6?,7?,10-/m1/s1 9-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one 268.08 135956386 BXGC0050959 schisantherin D C29H28O9 PGEJVRVFUGSAJF-SSEZWIOCSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@]([C@H]2OC(=O)c2ccccc2)(C)O)C)cc2c(c1OC)OCO2 InChI=1S/C29H28O9/c1-15-10-17-11-19-23(36-13-34-19)25(32-3)21(17)22-18(12-20-24(26(22)33-4)37-14-35-20)27(29(15,2)31)38-28(30)16-8-6-5-7-9-16/h5-9,11-12,15,27,31H,10,13-14H2,1-4H3/t15-,27-,29-/m0/s1 520.17 163067 CHEMBL475880 BXGC0050960 3-Phenyldecane C16H26 PYVIFMPVFLOTLN-UHFFFAOYSA-N CCCCCCCC(c1ccccc1)CC InChI=1S/C16H26/c1-3-5-6-7-9-12-15(4-2)16-13-10-8-11-14-16/h8,10-11,13-15H,3-7,9,12H2,1-2H3 decan-3-ylbenzene 218.2 20740 BXGC0050961 Stellarines B C18H15N3O4 UJECFLWSXCNVMR-FPLPWBNLSA-N COC(=O)/C=C\NC(=O)c1nc(C(=O)C)c2c(c1)c1ccccc1[nH]2 InChI=1S/C18H15N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-9,20H,1-2H3,(H,19,24)/b8-7- methyl (Z)-3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoate 337.11 53322155 CHEMBL1651331 BXGC0050962 n.a C21H24O7 CNBACLFDYXOMKY-NADMHLTPSA-N COc1c(O)cc(c(c1C(=O)/C=C/c1ccc(cc1)O)O)C[C@@H](C(O)(C)C)O InChI=1S/C21H24O7/c1-21(2,27)17(25)11-13-10-16(24)20(28-3)18(19(13)26)15(23)9-6-12-4-7-14(22)8-5-12/h4-10,17,22,24-27H,11H2,1-3H3/b9-6+/t17-/m0/s1 388.15 BXGC0050963 Strongylophorin-3 C26H36O4 SSYYQRHNVQFDDJ-OTUFAOMXSA-N Oc1ccc2c(c1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O InChI=1S/C26H36O4/c1-23-10-5-11-25(3,22(28)29)20(23)8-12-24(2)19(23)9-13-26(4)21(24)15-16-14-17(27)6-7-18(16)30-26/h6-7,14,19-21,27H,5,8-13,15H2,1-4H3,(H,28,29)/t19-,20-,21+,23-,24-,25+,26+/m1/s1 412.26 14564364 50115388 CHEMBL466374 BXGC0050964 Epicalyxin F C35H34O8 LPRJKEYEZOKENY-KBYRMXMQSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@@H]1C[C@H](CCc2ccc(cc2)O)O[C@H](C1)c1ccc(cc1)O InChI=1S/C35H34O8/c1-42-32-20-30(40)33(35(41)34(32)29(39)17-7-22-4-12-26(37)13-5-22)24-18-28(16-6-21-2-10-25(36)11-3-21)43-31(19-24)23-8-14-27(38)15-9-23/h2-5,7-15,17,20,24,28,31,36-38,40-41H,6,16,18-19H2,1H3/b17-7+/t24-,28+,31-/m1/s1 (E)-1-[2,4-dihydroxy-3-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 582.23 44559998 CHEMBL451268 BXGC0050965 n.a C21H21NO7 LMGZCSKYOKDBES-SJLPKXTDSA-N COc1c(OC)ccc2c1C(=O)O[C@H]2[C@@H]1N(C)CCc2c1c(O)c1c(c2)OCO1 InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18-/m1/s1 (3R)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one 399.13 70897566 BXGC0050966 n.a C15H22O9 PUGXDKPZBZICDX-UQAQGZBZSA-N OC[C@@H]1O[C@H](OC[C@H]([C@@H](c2ccc(cc2)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2/t9-,10+,11-,12+,13-,14+,15+/m1/s1 346.13 BXGC0050967 Kalkipyrone C20H28O4 ZMSSBNLNFAIVPK-MTGFRBBYSA-N COc1oc(C/C=C(/C/C=C/C(=C/[C@H](O)C)/C)\C)c(c(=O)c1C)C InChI=1S/C20H28O4/c1-13(8-7-9-14(2)12-15(3)21)10-11-18-16(4)19(22)17(5)20(23-6)24-18/h7,9-10,12,15,21H,8,11H2,1-6H3/b9-7+,13-10+,14-12+/t15-/m1/s1 2-[(2E,5E,7E,9R)-9-hydroxy-3,7-dimethyldeca-2,5,7-trienyl]-6-methoxy-3,5-dimethylpyran-4-one 332.2 10592699 CHEMBL445827 BXGC0050968 Ancistrotectorine C26H31NO4 BHQAJMGEYYHIGV-JKSUJKDBSA-N COc1cc2C[C@H](C)N([C@@H](c2c(c1c1c(C)cc2c(c1O)c(OC)ccc2)OC)C)C InChI=1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m0/s1 2-[(1R,3S)-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-1-ol 421.23 179169 CHEMBL463908 BXGC0050969 n.a C28H46O OILXMJHPFNGGTO-JGHYDHAMSA-N O[C@@H]1CC[C@@]2(C(=CC[C@H]3[C@@H]2CC[C@@]2([C@H]3CC[C@H]2[C@H](/C=C\[C@@H](C(C)C)C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7-/t19-,20-,22+,23+,24-,25-,26-,27+,28-/m0/s1 398.35 BXGC0050970 n.a C20H26O5 XOYLONZCXCRVKZ-RRJYLKJRSA-N O=C1[C@@H]2OC(=O)[C@]3([C@@H]2[C@@]([C@]([C@H]1C)(O)CCc1cocc1)(C)CCC3)C InChI=1S/C20H26O5/c1-12-14(21)15-16-18(2,17(22)25-15)7-4-8-19(16,3)20(12,23)9-5-13-6-10-24-11-13/h6,10-12,15-16,23H,4-5,7-9H2,1-3H3/t12-,15-,16+,18+,19+,20-/m0/s1 346.18 BXGC0050971 (R)-alpha-Citronellal C10H18O KQZAHMIZMBERJX-SNVBAGLBSA-N O=CC[C@@H](CCCC(=C)C)C InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h8,10H,1,4-7H2,2-3H3/t10-/m1/s1 (3R)-3,7-dimethyloct-7-enal 154.14 72941638 BXGC0050972 n.a C19H30O3 ZZKBUKZZLOZSSZ-YIMZFJOISA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC2)C)C InChI=1S/C19H30O3/c1-18-6-3-4-13(18)12-9-15(21)14-8-11(20)5-7-19(14,2)17(12)16(22)10-18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13-,14+,15-,17+,18-,19-/m0/s1 306.22 BXGC0050973 Mangostenone C C24H26O8 INYICHQLUHYLEX-GGAORHGYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)[C@@H](O)[C@H](O2)C(O)(C)C InChI=1S/C24H26O8/c1-10(2)6-7-11-16-13(8-12(25)22(11)30-5)31-14-9-15-18(20(27)17(14)19(16)26)21(28)23(32-15)24(3,4)29/h6,8-9,21,23,25,27-29H,7H2,1-5H3/t21-,23+/m1/s1 (2S,3R)-3,4,8-trihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one 442.16 11546716 BXGC0050974 n.a C33H40O19 YZCAVCYYHPLAIN-GNKNDYOOSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@@H](CO[C@H]2O[C@H](C)[C@@H]([C@@H]([C@@H]2O)O)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)32(47-10)51-28-11(2)48-31(27(45)24(28)42)46-9-17-20(38)23(41)26(44)33(50-17)52-30-21(39)18-15(36)7-14(35)8-16(18)49-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-, 740.22 BXGC0050975 n.a C18H25NO6 IAPHXJRHXBQDQJ-MTSCNXIRSA-N O=C1OCC2=CCN3[C@@H]2[C@@H](CC3)OC(=O)[C@@]2(C[C@@H]([C@@]1(C)O)C)O[C@H]2C InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13+,14-,17+,18-/m0/s1 351.17 BXGC0050976 icariside E4 C26H34O10 FYWCDZKQBWSMDD-YGYBHAICSA-N OCCCc1cc2[C@@H](CO)[C@@H](Oc2c(c1)OC)c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17+,21-,22+,23+,24-,26-/m0/s1 (2S,3R,4R,5R,6S)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol 506.22 21589939 CHEMBL1923075 BXGC0050977 n.a C30H48O5 JPGOJQJBPLCRQP-IYPCKGIKSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@H]1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@@H]1[C@](C)(O)[C@@H](CC2)C)C(=O)O InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22+,23-,26-,27-,28-,29-,30+/m1/s1 488.35 BXGC0050978 n.a C45H76O19 XDJRIVOSNYPOEY-HDTVSMPGSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H76O19/c1-19(17-58-40-37(54)34(51)31(48)27(15-46)61-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)60-42-39(56)36(53)33(50)29(63-42)18-59-41-38(55)35(52)32(49)28(16-47)62-41/h19-42,46-57H,5-18H2,1-4H3/t 920.5 BXGC0050979 2-Allyl-6-methylphenol C10H12O WREVCRYZAWNLRZ-UHFFFAOYSA-N Cc1cccc(c1O)CC=C InChI=1S/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3 2-methyl-6-prop-2-enylphenol 148.09 76883 DB03301 LYL BXGC0050980 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-VQHPVUNQSA-N O[C@@H]([C@@H]1N(C)C(=O)[C@H]([C@@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16-,17+/m1/s1 (3S,4R,5R)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 10149520 CHEMBL504935 BXGC0050981 Scandinone C26H26O5 OUZCFMSJGDEXRT-UHFFFAOYSA-N COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c2c1c(=O)c(co2)c1ccc(cc1)O InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3 3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one 418.18 634141 CHEMBL2227760 BXGC0050982 Methyl 3-epimaslinate C31H50O4 OTDUGESKRJHFHR-AJNNAGPSSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@H](C1(C)C)O)O)(C)C InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21+,22-,23+,24+,28-,29+,30+,31-/m0/s1 methyl (4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 486.37 21594134 BXGC0050983 2-METHOXYPYRIDINE C6H7NO IWTFOFMTUOBLHG-UHFFFAOYSA-N COc1ccccn1 InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3 2-methoxypyridine 109.05 74201 CHEMBL3274300 BXGC0050984 Baccatin VI C37H46O14 UJFKTEIDORFVQS-QFJIGNLWSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3([C@@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31+,32-,35+,36-,37 714.29 5321426 BXGC0050985 (S)-2-Methyl-1-butanol C5H12O QPRQEDXDYOZYLA-YFKPBYRVSA-N CC[C@@H](CO)C InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1 (2S)-2-methylbutan-1-ol 88.09 2723602 BXGC0050986 1,1-DIBUTOXYBUTANE C12H26O2 WQRBJFZKPWPIJD-UHFFFAOYSA-N CCCC(OCCCC)OCCCC InChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3 1,1-dibutoxybutane 202.19 22210 BXGC0050987 n.a C18H16O4 MHCXKYJBQMJPRJ-JTQLQIEISA-N OC[C@@H](C1=C(O)C(=O)c2c(C1=O)ccc1c2cccc1C)C InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19,21H,8H2,1-2H3/t10-/m0/s1 296.1 BXGC0050988 3beta,16beta-Dihydroxylupa-12-ene C30H50O2 AZRLXPLRYMPSOI-KDRMIRIHSA-N CC([C@@H]1CC[C@]2([C@H]1C1=CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t19-,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1 (1S,3aS,4S,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-4,9-diol 442.38 44178932 BXGC0050989 Sapinmusaponin R C49H80O17 OCKYPFQQFWGAQA-GZIBETPZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@@]3([C@]2(C)CC[C@@H]3[C@@H]2C[C@H](O[C@H]2OC)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C49H80O17/c1-22(2)18-24-19-25(42(59-9)62-24)26-12-16-49(8)28-10-11-31-46(4,5)32(14-15-47(31,6)27(28)13-17-48(26,49)7)65-45-41(38(56)34(52)29(20-50)63-45)66-44-40(58)37(55)35(53)30(64-44)21-60-43-39(57)36(54)33(51)23(3)61-43/h10,18,23-27,29-45,50- (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17R)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta 940.54 70697842 BXGC0050990 18-Acetoxylabd-8(20)-en-15-oic acid C22H36O4 NJMFZDTYMRZXER-PJMHPDBPSA-N CC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@H](CC(=O)O)C)C InChI=1S/C22H36O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,18-,19-,21-,22+/m0/s1 (3S)-5-[(1S,4aR,5R,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid 364.26 101006381 BXGC0050991 n.a C53H77N9O11 AXYWUYLSRAOXQF-RSXLJEBHSA-N CC[C@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccc(cc1)O)O)Cc1ccc(cc1)O)O)C(C)C)O)[C@@H](CC)C)C(C)C)C InChI=1S/C53H77N9O11/c1-10-30(7)43-52(72)61-24-12-14-39(61)48(68)54-32(9)45(65)57-41(28(3)4)50(70)59-44(31(8)11-2)53(73)62-25-13-15-40(62)49(69)56-37(26-33-16-20-35(63)21-17-33)46(66)55-38(27-34-18-22-36(64)23-19-34)47(67)58-42(29(5)6)51(71)60-43/h16-23,2 1015.57 44566560 CHEMBL507097 BXGC0050992 5,7-Dimethyl-1H-indazole C9H10N2 VHRWRRDBAJITLR-UHFFFAOYSA-N Cc1cc(C)c2c(c1)cn[nH]2 InChI=1S/C9H10N2/c1-6-3-7(2)9-8(4-6)5-10-11-9/h3-5H,1-2H3,(H,10,11) 5,7-dimethyl-1H-indazole 146.08 589751 BXGC0050993 Xanthone der. C15H12O6 VKZMZDFCRUHZNI-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1OC)O InChI=1S/C15H12O6/c1-19-7-5-10(17)12-11(6-7)21-14-8(13(12)18)3-4-9(16)15(14)20-2/h3-6,16-17H,1-2H3 1,6-dihydroxy-3,5-dimethoxyxanthen-9-one 288.06 5281630 BXGC0050994 2alpha,3alpha,19,24-Tetrahydroxyurs-12-ene-28-oic acid beta-D-glucopyranosyl ester C36H58O11 WKKBYJLXSKPKSC-FOPKSECYSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@H]([C@]2(C)CO)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28-,29+,31+,3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 666.4 100956042 BXGC0050995 n.a C29H48O2 KXHHHBICYOMCON-HELIWFEESA-N CC(C(=O)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C29H48O2/c1-18(2)25(30)11-8-19(3)21-12-16-29(7)24-10-9-22-20(4)26(31)14-15-27(22,5)23(24)13-17-28(21,29)6/h10,18-23,26,31H,8-9,11-17H2,1-7H3/t19-,20+,21-,22+,23-,26+,27+,28-,29+/m1/s1 428.37 BXGC0050996 n.a C21H31NO8 BRHFNKAWPNHEJL-IFNHDBSHSA-N CC[C@@H]1C(=O)O[C@@H]2CCN(C)CC=C(C2=O)COC(=O)[C@]([C@@H]([C@H]1OC(=O)C)C)(C)O InChI=1S/C21H31NO8/c1-6-15-18(29-13(3)23)12(2)21(4,27)20(26)28-11-14-7-9-22(5)10-8-16(17(14)24)30-19(15)25/h7,12,15-16,18,27H,6,8-11H2,1-5H3/b14-7-/t12-,15+,16-,18-,21-/m1/s1 425.2 BXGC0050997 n.a C19H26O AKLPKLNHHIOFBG-IPMKNSEASA-N C=C1CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(C)C)C InChI=1S/C19H26O/c1-12(2)14-7-8-16-15(10-14)18(20)11-17-13(3)6-5-9-19(16,17)4/h7-8,10,12,17-18,20H,3,5-6,9,11H2,1-2,4H3/t17-,18+,19+/m0/s1 270.2 BXGC0050998 secalonic acid C32H30O14 NFZJAYYORNVZNI-ZKHWAINJSA-N COC(=O)[C@@]12Oc3ccc(c(c3C(=C2C(=O)C[C@H]([C@@H]1O)C)O)O)c1ccc2c(c1O)C(=C1[C@@](O2)(C(=O)OC)[C@@H](O)[C@@H](CC1=O)C)O InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m1/s1 methyl (3R,4S,4aS)-7-[(5S,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate 638.16 169680 BXGC0050999 Terpecurcumin Q C36H42O6 AAASWLGRFCYBKX-UTLPMFLDSA-N COc1cc(/C=C/C(=O)C(C2C=C(C)C3CC2C(C)CC3C=C(C)C)C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C36H42O6/c1-21(2)15-26-16-22(3)28-20-27(26)23(4)17-29(28)36(32(39)13-9-24-7-11-30(37)34(18-24)41-5)33(40)14-10-25-8-12-31(38)35(19-25)42-6/h7-15,17-19,22,26-29,36-38H,16,20H2,1-6H3/b13-9+,14-10+ (1E,6E)-4-[4,8-dimethyl-6-(2-methylprop-1-enyl)-2-bicyclo[3.3.1]non-3-enyl]-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione 570.3 102230692 BXGC0051000 (3As,6R,6Ar,9R,9As,9Bs)-6,9-Dihydroxy-6,9-Dimethyl-3-Methylenedecahydroazuleno[4,5-B]Furan-2(9Bh)-One C15H22O4 VHFXPBHLQOPQHJ-ABBQYLIMSA-N O=C1O[C@H]2[C@H](C1=C)CC[C@@]([C@H]1[C@@H]2[C@](C)(O)CC1)(C)O InChI=1S/C15H22O4/c1-8-9-4-6-14(2,17)10-5-7-15(3,18)11(10)12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14+,15+/m0/s1 (3aS,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 266.15 5319198 CHEMBL2206436 BXGC0051001 Fukanemarin B C25H28O5 BPQMZQHENRZFOK-GXZANXLRSA-N COc1ccc2c(c1)oc(=O)c(c2O)C(/C(=C/C/C=C(/Cc1occ(c1)C)\C)/C)C InChI=1S/C25H28O5/c1-15(11-20-12-16(2)14-29-20)7-6-8-17(3)18(4)23-24(26)21-10-9-19(28-5)13-22(21)30-25(23)27/h7-10,12-14,18,26H,6,11H2,1-5H3/b15-7+,17-8+ 3-[(3E,6E)-3,7-dimethyl-8-(4-methylfuran-2-yl)octa-3,6-dien-2-yl]-4-hydroxy-7-methoxychromen-2-one 408.19 54717251 BXGC0051002 (4(S)-(+)-Ipomeanol) C9H12O3 RJYQLMILDVERHH-ZETCQYMHSA-N C[C@@H](CCC(=O)c1cocc1)O InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3/t7-/m0/s1 (4S)-1-(furan-3-yl)-4-hydroxypentan-1-one 168.08 6711829 CHEMBL1965801 BXGC0051003 n.a C17H22O5 IOHOQAZXFQHSCD-HSBSEGFUSA-N CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@H]2[C@@]1(C)[C@@H](C)CC[C@@H]2O InChI=1S/C17H22O5/c1-8-7-21-15-12(8)16(22-10(3)18)17(4)9(2)5-6-11(19)13(17)14(15)20/h7,9,11,13,16,19H,5-6H2,1-4H3/t9-,11-,13-,16+,17+/m0/s1 306.15 BXGC0051004 ISOVOUACAPENOL C C27H34O5 YMUSGWGTHSRGHT-WVTZLOSNSA-N O=C(c1ccccc1)O[C@@H]1[C@H](O)[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C InChI=1S/C27H34O5/c1-16-18-11-14-31-20(18)15-19-21(16)22(28)23(32-24(29)17-9-6-5-7-10-17)27(30)25(2,3)12-8-13-26(19,27)4/h5-7,9-11,14,16,19,21-23,28,30H,8,12-13,15H2,1-4H3/t16-,19-,21-,22+,23+,26+,27+/m0/s1 [(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate 438.24 3009285 CHEMBL522805 BXGC0051005 n.a C21H30O4 VLQDIEZDFOOCSQ-ILNDGXBSSA-N COC(=O)[C@@]12O[C@@H]1CC[C@@H]1[C@@]2(C)CC[C@@H]([C@@]1(C)CCc1cocc1)C InChI=1S/C21H30O4/c1-14-7-11-20(3)16(5-6-17-21(20,25-17)18(22)23-4)19(14,2)10-8-15-9-12-24-13-15/h9,12-14,16-17H,5-8,10-11H2,1-4H3/t14-,16-,17+,19+,20+,21-/m0/s1 346.21 BXGC0051006 n.a C29H50O KZJWDPNRJALLNS-LMNNXUPLSA-N CC[C@@H](C(C)C)CC[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@]1(C)CC[C@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24-,25+,26+,27-,28+,29+/m0/s1 414.39 BXGC0051007 n.a C17H17NO3 GIDUMOBEKYKEKW-RDJZCZTQSA-N O=C1C=C[C@]2([C@H](C1)N(CC2)C(=O)C=Cc1ccccc1)O InChI=1S/C17H17NO3/c19-14-8-9-17(21)10-11-18(15(17)12-14)16(20)7-6-13-4-2-1-3-5-13/h1-9,15,21H,10-12H2/t15-,17-/m0/s1 283.12 BXGC0051008 n.a C21H28O12 JLJZYIHYERFTEY-UTIAVRGVSA-N O=C(O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C21H28O12/c1-9-14(24)16(26)18(28)20(31-9)30-8-12-15(25)17(27)19(29)21(32-12)33-13(23)7-4-10-2-5-11(22)6-3-10/h2-7,9,12,14-22,24-29H,8H2,1H3/b7-4+/t9-,12-,14-,15-,16+,17+,18-,19-,20+,21+/m1/s1 472.16 BXGC0051009 n.a C10H15ClO5 LEJFNTAYIXQPJP-QYFDZMFLSA-N CO[C@@H]1OC2OC[C@]3(C2C(C1)[C@H](O)C3Cl)O InChI=1S/C10H15ClO5/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(11)7(4)12/h4-9,12-13H,2-3H2,1H3/t4?,5-,6?,7+,8?,9?,10-/m1/s1 250.06 5318704 BXGC0051010 n.a C24H22O14 REILXTCYCSDRSC-CIAFKFPVSA-N O=C(O[C@H]([C@H](C(=O)O)O)[C@@H]([C@@H](C(=O)O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C24H22O14/c25-13-5-1-11(9-15(13)27)3-7-17(29)37-21(19(31)23(33)34)22(20(32)24(35)36)38-18(30)8-4-12-2-6-14(26)16(28)10-12/h1-10,19-22,25-28,31-32H,(H,33,34)(H,35,36)/t19-,20+,21-,22-/m1/s1 534.1 BXGC0051011 Inamrinone lactate C10H9N3O.C3H6O3 DOSIONJFGDSKCQ-UHFFFAOYSA-N OC(=O)C(O)C.Oc1ncc(cc1N)c1ccncc1 InChI=1S/C10H9N3O.C3H6O3/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7;1-2(4)3(5)6/h1-6H,11H2,(H,13,14);2,4H,1H3,(H,5,6) 3-amino-5-pyridin-4-yl-1H-pyridin-2-one;2-hydroxypropanoic acid 187.07 3035194 CHEMBL2096642 BXGC0051012 n.a C15H24O10 VSKORLRIJDSSSC-XXPIPLRESA-N OC[C@]1(O)O[C@H](O[C@H]2OC=C[C@]3([C@@H]2[C@@](C)(O)CC3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O10/c1-13(20)2-3-14(21)4-5-23-12(9(13)14)24-11-8(18)7(17)10(19)15(22,6-16)25-11/h4-5,7-12,16-22H,2-3,6H2,1H3/t7-,8-,9+,10+,11+,12-,13+,14-,15+/m1/s1 (2S,3S,4R,5R,6S)-6-[[(1R,4aR,7S,7aS)-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 364.14 100273176 BXGC0051013 N-Phenylnaphthalen-1-Amine C16H13N XQVWYOYUZDUNRW-UHFFFAOYSA-N c1ccc(cc1)Nc1cccc2c1cccc2 InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H N-phenylnaphthalen-1-amine 219.1 7013 FNA CHEMBL170408 BXGC0051014 n.a C15H22O3 YDQMBNMUQASHKN-PYDBWJORSA-N C[C@@H]1CC[C@@H]2[C@H]3[C@H]1CC[C@]([C@@H]3OC(=O)C2=C)(C)O InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10+,11+,12-,13-,15+/m1/s1 250.16 BXGC0051015 8-Dihydrotrichothecinol A C19H26O5 AGQQMRNEWSVYSU-DUGZWPNFSA-N C/C=C\C(=O)O[C@@H]1[C@@H](O)[C@@H]2[C@]3([C@@]1(C)[C@@]1(C)CCC(=C[C@H]1O2)C)CO3 InChI=1S/C19H26O5/c1-5-6-13(20)24-15-14(21)16-19(10-22-19)18(15,4)17(3)8-7-11(2)9-12(17)23-16/h5-6,9,12,14-16,21H,7-8,10H2,1-4H3/b6-5-/t12-,14-,15-,16-,17+,18-,19+/m1/s1 334.18 10449549 CHEMBL520762 BXGC0051016 n.a C20H28O5 QMSWKASVXHXIKB-JUNANHINSA-N O[C@H]1C=C2C=C(C(=O)C[C@@H]2[C@@]2([C@@H]1[C@@](C)(CCC2)C(=O)O)C)C(O)(C)C InChI=1S/C20H28O5/c1-18(2,25)13-8-11-9-15(22)16-19(3,12(11)10-14(13)21)6-5-7-20(16,4)17(23)24/h8-9,12,15-16,22,25H,5-7,10H2,1-4H3,(H,23,24)/t12-,15-,16+,19+,20+/m0/s1 (1R,4aR,4bR,10S,10aR)-10-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid 348.19 46895239 BXGC0051017 AGN-PC-0JSHSU C23H38O2 ABTUXHHGWUMMDY-UHFFFAOYSA-N CCCCCCC=CCC=CCC=CCC=CCCCCC(=O)OC InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3 methyl docosa-6,9,12,15-tetraenoate 346.29 534460 BXGC0051018 trans-Calamenene C15H22 PGTJIOWQJWHTJJ-QWHCGFSZSA-N CC([C@H]1CC[C@@H](c2c1cc(C)cc2)C)C InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m0/s1 (1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene 202.17 6429022 BXGC0051019 n.a C13H17NOS XFYGGQGDUBKTFT-CMDGGOBGSA-N CSCCN(C(=O)/C=C/c1ccccc1)C InChI=1S/C13H17NOS/c1-14(10-11-16-2)13(15)9-8-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b9-8+ (E)-N-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-enamide 235.1 21762182 BXGC0051020 Trillenoside B C42H62O20 OMJWUHJNCMOSSY-LFRSCKCPSA-N OC[C@H]1[C@H]2[C@@H](O[C@]31OC[C@@H]([C@H]([C@@H]3O)O)C)C(=O)C1=C2CC[C@H]2[C@H]1CC=C1[C@]2(C)[C@@H](C[C@@H](C1)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C42H62O20/c1-14-11-57-42(37(54)27(14)47)21(10-43)26-19-6-7-20-18(25(19)30(50)35(26)62-42)5-4-16-8-17(44)9-24(41(16,20)3)59-40-36(61-39-33(53)31(51)28(48)15(2)58-39)34(23(46)13-56-40)60-38-32(52)29(49)22(45)12-55-38/h4,14-15,17-18,20-24,26-29,31-4 886.38 101756009 BXGC0051021 3,4-Dihydroxybenzalacetone C10H10O3 YIFZKRGUGKLILR-NSCUHMNNSA-N CC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C10H10O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-6,12-13H,1H3/b3-2+ (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one 178.06 9942292 50035607 CHEMBL75390 BXGC0051022 Oxystemoninine C22H31NO6 FIHXRNWFWOXVLU-AYMLZROUSA-N CC[C@H]1[C@H]2[C@H](O[C@]31OC(=O)[C@@H]([C@H]3O)C)CCCN1[C@H]2CC=C1[C@H]1OC(=O)[C@H](C1)C InChI=1S/C22H31NO6/c1-4-13-18-15-8-7-14(17-10-11(2)20(25)27-17)23(15)9-5-6-16(18)28-22(13)19(24)12(3)21(26)29-22/h7,11-13,15-19,24H,4-6,8-10H2,1-3H3/t11-,12+,13-,15-,16+,17-,18+,19+,22+/m0/s1 405.22 102575927 BXGC0051023 n.a C31H48N2O SVKJOAMMICUBIY-ODQNYGKBSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C(=O)c1ccccc1)C)C)C InChI=1S/C31H48N2O/c1-21(32(4)5)26-14-15-27-25-13-12-23-20-24(33(6)29(34)22-10-8-7-9-11-22)16-18-30(23,2)28(25)17-19-31(26,27)3/h7-11,21,23-28H,12-20H2,1-6H3/t21-,23-,24-,25-,26+,27-,28-,30-,31+/m0/s1 N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide 464.38 10004669 CHEMBL476075 BXGC0051024 (3R,5R)-3,5-Dihydroxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)-Heptane 3-O-Beta-D-Glucopyranoside C25H34O10 YPTMXINWVADWFE-ULBMCJIESA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-18(9-4-15-5-10-19(29)20(30)11-15)12-17(28)8-3-14-1-6-16(27)7-2-14/h1-2,5-7,10-11,17-18,21-33H,3-4,8-9,12-13H2/t17-,18-,21-,22-,23+,24-,25-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R,5R)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 494.22 11071056 50394342 CHEMBL458899 BXGC0051025 SWARTZIATRIOSIDE C47H76O17 RMYDFFXGMJGAGO-SFLLBQKBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H76O17/c1-42(2)14-16-47(41(57)58)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-40-37(64-38-34(55)30(51)24(50)21-59-38)36(32(53)26(20-49)61-40)63-39-35(56)33(54)31(52)25(19-48)60-39/h8,23-40,48-56H,9-21H2,1-7H3 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a 912.51 21609764 CHEMBL507823 BXGC0051026 n.a C27H30O17 FDRQPMVGJOQVTL-HVLBLZJFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23+,26-,27+/m1/s1 626.15 BXGC0051027 Holafrine C29H46N2O2 MDIHJZIBYXGUFH-MHWFGFPUSA-N O=C(O[C@@H]1CC2C(C3[C@@]41CNC([C@H]4CC3)C)CC=C1[C@]2(C)CC[C@@H](C1)N(C)C)CC=C(C)C InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(24-11-10-23-19(3)30-17-29(23,24)26)9-8-20-15-21(31(5)6)13-14-28(20,25)4/h7-8,19,21-26,30H,9-17H2,1-6H3/t19?,21-,22?,23+,24?,25?,26+,28-,29+/m0/s1 454.36 5318064 BXGC0051028 n.a C21H22O10 QXRNWRWFNALYGH-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C21H22O10/c1-25-10-7-9(8-11(26-2)17(10)27-3)16-20(29-5)14(23)12-13(22)19(28-4)15(24)21(30-6)18(12)31-16/h7-8,22,24H,1-6H3 5,7-dihydroxy-3,6,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 434.12 5386963 CHEMBL77385 BXGC0051029 n.a C26H43NO7 FYNCELMSVIDJLX-LLIPIMMSSA-N COC[C@]12CCC(C34C2[C@H](OC)[C@@](C3N(C1)CC)(O)[C@@]1(C2C4CC(C2OC)[C@H](C1)OC)O)OC InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25/h14-22,28-29H,7-13H2,1-6H3/t14?,15?,16-,17?,18?,19?,20?,21-,22?,23-,24+,25?,26-/m0/s1 481.3 5316490 BXGC0051030 Myricanol 5-O-(6'-O-galloyl)-glucoside C34H40O14 PXTKHOHAJHGCKB-CMCWUMRESA-N COc1c(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2CCCC[C@H](CCc3cc(c(c1OC)c2)c(O)cc3)O InChI=1S/C34H40O14/c1-44-31-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)30(32(31)45-2)48-34-29(42)28(41)27(40)25(47-34)15-46-33(43)18-13-23(37)26(39)24(38)14-18/h8,10-14,19,25,27-29,34-42H,3-7,9,15H2,1-2H3/t19-,25-,27-,28+,29-,34+/m1/s1 672.24 14031380 CHEMBL2152657 BXGC0051031 lantanolic acid C30H46O4 UFVGYQQCHANGSN-SSLXYFFCSA-N OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@@]54CC[C@@](C3(C)C)(OC5)O)[C@@H]2CC(CC1)(C)C)C InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h7,20-22,33H,8-18H2,1-6H3,(H,31,32)/t20-,21-,22-,26+,27+,28-,29+,30-/m0/s1 470.34 3003153 BXGC0051032 Genistein 4'-O,7-diglucoside C27H30O15 OUJDQONJYHNTDX-UMUUNPGWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c28-7-16-20(32)22(34)24(36)26(41-16)39-11-3-1-10(2-4-11)13-9-38-15-6-12(5-14(30)18(15)19(13)31)40-27-25(37)23(35)21(33)17(8-29)42-27/h1-6,9,16-17,20-30,32-37H,7-8H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 594.16 91431845 BXGC0051033 TaxezopidineL C39H46O15 YJLKXWCZWJGUAN-OILLXYFHSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@@H](C(=C)[C@H]1[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@]1(C)CO3)O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C39H46O15/c1-20-28(54-31(46)15-14-26-12-10-9-11-13-26)17-30(50-22(3)41)38(19-48-21(2)40)32(20)33(51-23(4)42)27-16-29(45)37(8)39(47,36(27,7)18-49-37)35(53-25(6)44)34(38)52-24(5)43/h9-15,27-28,30,32-35,47H,1,16-19H2,2-8H3/b15-14+/t27-,28-,30-,32-,3 754.28 10078812 BXGC0051034 Methyl (Z)-oct-4-enoate C9H16O2 SSPBQLGVUAXSMH-WAYWQWQTSA-N CCC/C=C\CCC(=O)OC InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3/b6-5- methyl (Z)-oct-4-enoate 156.12 5352774 BXGC0051035 n.a C61H54O28 PSNAHUHZDLOOJY-BMVCGZRMSA-N CC(=O)Oc1cc2O[C@H](c3cc(OC(=O)C)c(c(c3)OC(=O)C)OC(=O)C)[C@@H]([C@H](c2c(c1)OC(=O)C)c1c(OC(=O)C)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1ccc(cc1)OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C61H54O28/c1-25(62)75-40-15-13-37(14-16-40)61(74)88-51-23-42-43(77-27(3)64)24-46(79-29(5)66)53(57(42)89-55(51)38-17-47(80-30(6)67)58(84-34(10)71)48(18-38)81-31(7)68)54-52-44(78-28(4)65)21-41(76-26(2)63)22-45(52)87-56(60(54)86-36(12)73)39-19-49(82 1234.28 BXGC0051036 dihydroactinidiolide C11H16O2 IMKHDCBNRDRUEB-LLVKDONJSA-N O=C1C=C2[C@@](O1)(C)CCCC2(C)C InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1 (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one 180.12 6432173 CHEMBL2271637 BXGC0051037 n.a C58H92O27 ZRTAHLRVAMCXIW-UXVXWOJGSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@H](C3)[C@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)OC InChI=1S/C58H92O27/c1-23(21-75-52-45(70)43(68)41(66)35(19-59)79-52)12-15-58(73-9)24(2)39-34(85-58)18-33-31-11-10-29-16-30(64)17-38(57(29,8)32(31)13-14-56(33,39)7)82-55-51(50(78-28(6)63)48(77-27(5)62)37(81-55)22-74-26(4)61)84-54-47(72)49(40(65)25(3)76-54)8 1220.58 BXGC0051038 n.a C30H48O4 IONFWKSMWBHQIK-KQFOHDOJSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-27(5)19(24(30)18(17)2)8-9-21-28(27,6)12-11-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20+,21+,22+,23-,24+,27-,28-,29+,30+/m1/s1 (1S,2R,4aS,6aS,6aS,6bR,8aS,10S,12R,12aR,14bS)-10,12-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 472.36 21672626 BXGC0051039 4-[(E,3R)-3-Hydroxy-7-(4-Hydroxyphenyl)Hept-6-Enyl]Benzene-1,2-Diol C19H22O4 RECNHCLFPNYLCU-BCMPFUBYSA-N O[C@@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccc(cc1)O InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m1/s1 4-[(E,3R)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol 314.15 49831756 CHEMBL1269829 BXGC0051040 n.a C14H18O5 NYXDADJWMDJTRX-BLTCOFLISA-N O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)O InChI=1S/C14H18O5/c1-5-3-9(16)11-12(17)14(18)19-13(11)10-6(2)8(15)4-7(5)10/h7-13,15-17H,1-4H2/t7-,8-,9-,10-,11-,12-,13+/m0/s1 266.12 BXGC0051041 n.a C29H48O WZKZWFVXLFHXFB-OODYEAGWSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@@H]1CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C29H48O/c1-18(2)19-10-14-27(5)15-11-21-20(25(19)27)8-9-23-28(21,6)16-12-22-26(3,4)24(30)13-17-29(22,23)7/h19-25,30H,1,8-17H2,2-7H3/t19-,20-,21+,22-,23-,24+,25+,27+,28-,29-/m0/s1 412.37 BXGC0051042 n.a C29H28O10 KSVIMJRSROWYDK-IYCMBFIOSA-N O=CC1=C2CCOC(=O)[C@@]32[C@H](O[C@@H]1C)[C@H]1C2=C([C@H]3O)C(=O)OCC2=C[C@]23[C@@H]1C[C@H](O[C@H]2C)C1=C3CCOC1=O InChI=1S/C29H28O10/c1-11-14(9-30)15-3-6-36-27(34)29(15)23(31)22-19-13(10-37-26(22)33)8-28-12(2)39-18(7-17(28)21(19)24(29)38-11)20-16(28)4-5-35-25(20)32/h8-9,11-12,17-18,21,23-24,31H,3-7,10H2,1-2H3/t11-,12+,17-,18+,21-,23-,24-,28+,29-/m1/s1 536.17 BXGC0051043 n.a C20H28O8 BEIZFHXFUBNIFJ-XCMQOSQASA-N OC[C@@]1(C)CC[C@@H]([C@@]23[C@@H]1[C@H](O)O[C@@H]2OC(=O)[C@]12[C@H]3[C@@H](O)C[C@H](C1)C(=C)[C@H]2O)O InChI=1S/C20H28O8/c1-8-9-5-10(22)12-19(6-9,14(8)24)16(26)28-17-20(12)11(23)3-4-18(2,7-21)13(20)15(25)27-17/h9-15,17,21-25H,1,3-7H2,2H3/t9-,10+,11+,12-,13-,14-,15-,17-,18-,19+,20-/m1/s1 396.18 BXGC0051044 Tannin A C43H34O28 XJAVIPDOVORKLF-NLRROZQWSA-N COC(=O)C[C@]12Oc3c([C@@H]2[C@@H](OC1=O)C(=O)OC)c(cc(c3O)O)C(=O)O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C43H34O28/c1-63-20(49)8-43-24(34(40(61)64-2)69-42(43)62)23-13(7-18(48)28(53)33(23)71-43)39(60)67-32-19-9-65-37(58)11-5-16(46)26(51)29(54)21(11)22-12(6-17(47)27(52)30(22)55)38(59)68-35(32)31(56)41(66-19)70-36(57)10-3-14(44)25(50)15(45)4-10/h3-7,19 998.12 71475292 BXGC0051045 n.a C28H31ClO10 YNEPXUIPALKHAU-IFSNGKJOSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3([C@]2(C)C(=O)C=CC3)Cl)O1)C InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1 562.16 10769263 BXGC0051046 Puerarin 4'-O-glucoside C27H30O14 GZFMKWZQYRIRBD-HHMFYXENSA-N OCC1O[C@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)O)C(C([C@H]1O)O)O InChI=1S/C27H30O14/c28-7-15-19(32)21(34)23(36)26(40-15)17-14(30)6-5-12-18(31)13(9-38-25(12)17)10-1-3-11(4-2-10)39-27-24(37)22(35)20(33)16(8-29)41-27/h1-6,9,15-16,19-24,26-30,32-37H,7-8H2/t15?,16?,19-,20+,21+,22?,23?,24?,26+,27+/m1/s1 7-hydroxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 578.16 44257212 BXGC0051047 Vogelin D C26H30O5 NYKUNEKGAYOKPN-FQEVSTJZSA-N COc1ccc(cc1CC=C(C)C)[C@@H]1COc2c(C1=O)c(O)c(c(c2)O)CC=C(C)C InChI=1S/C26H30O5/c1-15(2)6-8-18-12-17(9-11-22(18)30-5)20-14-31-23-13-21(27)19(10-7-16(3)4)25(28)24(23)26(20)29/h6-7,9,11-13,20,27-28H,8,10,14H2,1-5H3/t20-/m0/s1 (3R)-5,7-dihydroxy-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 422.21 636894 CHEMBL514443 BXGC0051048 3-Bromo-5-(hydroxymethyl)catechol C7H7BrO3 VKMNUQABTPJNTP-UHFFFAOYSA-N OCc1cc(O)c(c(c1)Br)O InChI=1S/C7H7BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-2,9-11H,3H2 3-bromo-5-(hydroxymethyl)benzene-1,2-diol 217.96 13887341 CHEMBL451595 BXGC0051049 limonene-1,2-epoxide C10H16O CCEFMUBVSUDRLG-XNWIYYODSA-N CC(=C)[C@@H]1CCC2(C(C1)O2)C InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1 (3R)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane 152.12 441245 CHEMBL2288024 BXGC0051050 [1,3]Dioxolo[4,5-g]isoquinolin-5(6H)-one C10H7NO3 FZERPBZADBNRMF-UHFFFAOYSA-N Oc1nccc2c1cc1OCOc1c2 InChI=1S/C10H7NO3/c12-10-7-4-9-8(13-5-14-9)3-6(7)1-2-11-10/h1-4H,5H2,(H,11,12) 6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one 189.04 12997610 BXGC0051051 iso-citronellene C10H18 FYZHLRMYDRUDES-UHFFFAOYSA-N C=CCCC(C=C(C)C)C InChI=1S/C10H18/c1-5-6-7-10(4)8-9(2)3/h5,8,10H,1,6-7H2,2-4H3 5,7-dimethylocta-1,6-diene 138.14 280943 BXGC0051052 n.a C20H25NO2 YWJLOJZDBLDKSA-DWOQJYHUSA-N C=C1CC23C[C@@]4(O)N5C6C2CC1C(=O)C3C16C4C(C5)(C)CCC1 InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/t11?,12?,14?,15?,16?,17?,18?,19?,20-/m0/s1 311.19 5321444 BXGC0051053 gambogic acid C38H44O8 GEZHEQNLKAOMCA-MYCCNKBCSA-N CC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC([C@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27-,36-,37+,38- 628.3 15559465 BXGC0051054 4-Tridecanone C13H26O JWSRUPAFLPWLNO-UHFFFAOYSA-N CCCCCCCCCC(=O)CCC InChI=1S/C13H26O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3-12H2,1-2H3 tridecan-4-one 198.2 98673 50358402 CHEMBL1922860 BXGC0051055 n.a C32H42O10 LYPRXGBHIMCFLS-RWKOEZKESA-N CC(=O)OC1CC(O)[C@@]23C([C@]1(C)C(OC2)OC(=O)C(C)C)CC([C@@]1(C3C(=O)CC2([C@]31O[C@@H]3CC2c1ccoc1)C)C)O InChI=1S/C32H42O10/c1-15(2)26(37)41-27-29(5)20-10-21(35)30(6)25(31(20,14-39-27)22(36)11-23(29)40-16(3)33)19(34)12-28(4)18(17-7-8-38-13-17)9-24-32(28,30)42-24/h7-8,13,15,18,20-25,27,35-36H,9-12,14H2,1-6H3/t18?,20?,21?,22?,23?,24-,25?,27?,28?,29+,30-,31+,32 586.28 23304640 BXGC0051056 Asterbatanoside A C19H26O11 YQOKGDRMWQLQNR-BMVMOQKNSA-N O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)C(=O)C InChI=1S/C19H26O11/c1-8(20)9-2-4-10(5-3-9)29-19-17(26)15(24)14(23)12(30-19)7-28-18-16(25)13(22)11(21)6-27-18/h2-5,11-19,21-26H,6-7H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone 430.15 127686 CHEMBL3402767 BXGC0051057 n.a C22H26O6 BRRTVYWNYBLCAX-AKTXGRJUSA-N O=C1C[C@]23[C@H](C)CC[C@@]3([C@]3([C@]1(C)[C@]([C@@H]2O)(OC3)OC(=O)c1ccccc1)C)O InChI=1S/C22H26O6/c1-13-9-10-21(26)18(2)12-27-22(28-16(24)14-7-5-4-6-8-14)17(25)20(13,21)11-15(23)19(18,22)3/h4-8,13,17,25-26H,9-12H2,1-3H3/t13-,17-,18-,19-,20+,21+,22-/m1/s1 386.17 BXGC0051058 portulene C20H32O4 JRXVBCYCCXXJHE-IXHPFPMNSA-N OC/C=C(/CC[C@@]12CO[C@]3([C@@H]2CCC=C(C3)C)[C@H](C[C@H]1C)O)\CO InChI=1S/C20H32O4/c1-14-4-3-5-17-19(8-6-16(12-22)7-9-21)13-24-20(17,11-14)18(23)10-15(19)2/h4,7,15,17-18,21-23H,3,5-6,8-13H2,1-2H3/b16-7-/t15-,17-,18+,19-,20-/m1/s1 336.23 46902093 BXGC0051059 12-Hydroxy Isolaurene C15H20O ASPJHNACYAXEJK-HNNXBMFYSA-N OCc1ccc(cc1)[C@@]1(C)CCC(=C1C)C InChI=1S/C15H20O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4-7,16H,8-10H2,1-3H3/t15-/m0/s1 216.15 70694952 CHEMBL2064472 BXGC0051060 EUPALINILIDE I C20H26O9 VGEKTNDFEQYUQI-GQEGKNDZSA-N OC/C=C(/C(=O)O[C@@H]1C[C@](O)(CO)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]1([C@@H]([C@H]2O)O1)C)\C InChI=1S/C20H26O9/c1-8(4-5-21)17(24)27-10-6-20(26,7-22)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,21-23,26H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1 410.16 11292780 CHEMBL464170 BXGC0051061 3-((1R,4As,5R,6R,8Ar)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Acrylic Acid C17H26O4 ABRILZQPRHWMRY-JOAVWQPASA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C(=O)O)C InChI=1S/C17H26O4/c1-11-4-6-13-16(2,12(11)5-7-15(20)21)9-8-14(19)17(13,3)10-18/h5,7,12-14,18-19H,1,4,6,8-10H2,2-3H3,(H,20,21)/b7-5+/t12-,13+,14-,16+,17+/m1/s1 (E)-3-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid 294.18 44577210 CHEMBL503611 BXGC0051062 n.a C22H24O8 YQZUTLXALVVZEW-SZEPBZDZSA-N COc1cc(cc(c1OC)O)[C@H]([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c2c(c1)OCO2 InChI=1S/C22H24O8/c1-11-14(9-28-22(11)24)19(12-5-15(23)20(27-4)16(6-12)25-2)13-7-17(26-3)21-18(8-13)29-10-30-21/h5-8,11,14,19,23H,9-10H2,1-4H3/t11-,14+,19-/m0/s1 416.15 BXGC0051063 19-(Z)-Taberpsychine C20H26N2O UDRPERFNEICWTJ-LZWSPWQCSA-N C/C=C/1\CN(C)CCc2c(C3CC1CCO3)[nH]c1c2cccc1 InChI=1S/C20H26N2O/c1-3-14-13-22(2)10-8-17-16-6-4-5-7-18(16)21-20(17)19-12-15(14)9-11-23-19/h3-7,15,19,21H,8-13H2,1-2H3/b14-3+ 310.2 5321582 BXGC0051064 magnolignan A-2-O-beta-D-glucopyranoside C24H30O9 ZCPICTCHPLSYHA-CTYPUASWSA-N C=CCc1ccc(c(c1)c1cc(ccc1O)C[C@H](CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H30O9/c1-2-3-13-5-7-19(32-24-23(31)22(30)21(29)20(12-26)33-24)17(9-13)16-10-14(4-6-18(16)28)8-15(27)11-25/h2,4-7,9-10,15,20-31H,1,3,8,11-12H2/t15-,20-,21-,22+,23-,24-/m1/s1 462.19 71720154 CHEMBL2346749 BXGC0051065 uralsaponin B C42H62O16 KEIFOIQHFNUSQE-UHFFFAOYSA-N OC1C(OC(C(C1OC1OC(C(=O)O)C(C(C1O)O)O)O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-27(48)28(26(47)30(58-35)33(51)52)56-34-25(46)23(44)24(45)29(57-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 6-[2-carboxy-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 822.4 163744 BXGC0051066 5-methylcoumarin-4-cellobioside C22H28O13 HKXDQRBBOHHCKP-KGGQWWQZSA-N OC[C@H]1O[C@@H](Oc2cc(=O)oc3c2c(C)ccc3)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C22H28O13/c1-8-3-2-4-9-14(8)10(5-13(25)31-9)32-21-19(30)17(28)20(12(7-24)34-21)35-22-18(29)16(27)15(26)11(6-23)33-22/h2-5,11-12,15-24,26-30H,6-7H2,1H3/t11-,12-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1 4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methylchromen-2-one 500.15 196631 BXGC0051067 Germanicol trans-coumaroyl ester C39H56O3 KDQKVXOSQODEFX-XDQWKSELSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C)/C=C/c1ccc(cc1)O InChI=1S/C39H56O3/c1-34(2)21-22-36(5)23-24-38(7)28(29(36)25-34)14-15-31-37(6)19-18-32(35(3,4)30(37)17-20-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-13,16,25,28,30-32,40H,14-15,17-24H2,1-8H3/b16-11+/t28-,30+,31-,32+,36-,37+,38-,39-/m1/s1 [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 572.42 11548706 BXGC0051068 Dahuribirin C C33H30O11 RRTKMJLCDXUEAE-CQOZMCDLSA-N COc1c2C=C[C@]3(Oc2c(c2c1cco2)OCC1OC1(C)C)O[C@@H](C(O3)(C)C)COc1c2ccoc2cc2c1ccc(=O)o2 InChI=1S/C33H30O11/c1-31(2)23(41-31)15-39-30-28-20(10-13-37-28)26(35-5)19-8-11-33(43-29(19)30)42-24(32(3,4)44-33)16-38-27-17-6-7-25(34)40-22(17)14-21-18(27)9-12-36-21/h6-14,23-24H,15-16H2,1-5H3/t23?,24-,33-/m1/s1 4-[[(2S,4R)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-4'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one 602.18 10974049 BXGC0051069 Dihydrocarveol acetate C12H14O2 JEMDMEFENONBQG-UHFFFAOYSA-N CC(=O)Oc1cc(ccc1C)C(=C)C InChI=1S/C12H14O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-7H,1H2,2-4H3 (2-methyl-5-prop-1-en-2-ylphenyl) acetate 190.1 5316696 BXGC0051070 oxysophocarpine C15H24N2O ZSBXGIUJOOQZMP-UKTARXLSSA-N O=C1CCC[C@@H]2N1C[C@H]1CCCN3[C@H]1[C@H]2CCC3 InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m1/s1 248.19 638232 BXGC0051071 n.a C21H20O12 OVSQVDMCBVZWGM-PRPRGGMHSA-O [OH2+]C[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p+1/t13-,15+,17+,18-,21-/m1/s1 465.1 BXGC0051072 Gypenoside I C60H102O27 VNUGYONVKHBAOG-LBSCCOFSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]( InChI=1S/C60H102O27/c1-24(2)11-10-15-60(9,87-54-49(77)44(72)39(67)30(83-54)22-79-52-47(75)42(70)37(65)28(20-61)81-52)26-12-17-59(8)35(26)27(63)19-33-57(6)16-14-34(56(4,5)32(57)13-18-58(33,59)7)85-55-50(86-53-48(76)43(71)38(66)29(21-62)82-53)45(73)40(68)31 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7, 1254.66 11968528 BXGC0051073 n.a C16H12O6 KJUMUMWJYIOICG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1c(C)cccc1O InChI=1S/C16H12O6/c1-7-3-2-4-9(18)12(7)16-15(21)14(20)13-10(19)5-8(17)6-11(13)22-16/h2-6,17-19,21H,1H3 300.06 BXGC0051074 3-methyl-3H-dithiole C4H6S2 NKTXJFKBFZWDLD-UHFFFAOYSA-N CC1SSC=C1 InChI=1S/C4H6S2/c1-4-2-3-5-6-4/h2-4H,1H3 3-methyl-3H-dithiole 117.99 5319598 BXGC0051075 n.a C15H24O2 DRMFACTYRZBDGY-UHFFFAOYSA-N CC(=CC(=O)OC1CC2C(C1(C)CC2)(C)C)C InChI=1S/C15H24O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h8,11-12H,6-7,9H2,1-5H3 (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) 3-methylbut-2-enoate 236.18 557842 BXGC0051076 ANETHOLE C10H12O RUVINXPYWBROJD-UHFFFAOYSA-N CC=Cc1ccc(cc1)OC InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3 1-methoxy-4-prop-1-enylbenzene 148.09 7703 CHEMBL3185908 BXGC0051077 4-Ethylresorcinol C8H10O2 VGMJYYDKPUPTID-UHFFFAOYSA-N CCc1ccc(cc1O)O InChI=1S/C8H10O2/c1-2-6-3-4-7(9)5-8(6)10/h3-5,9-10H,2H2,1H3 4-ethylbenzene-1,3-diol 138.07 17927 50187502 CHEMBL2332776 BXGC0051078 5-(4-isovaleryloxy-1-butynyl)-2,2'-bithiophene C17H18O2S2 APLQBKOCISXZRF-UHFFFAOYSA-N CC(CC(=O)OCCC#Cc1ccc(s1)c1cccs1)C InChI=1S/C17H18O2S2/c1-13(2)12-17(18)19-10-4-3-6-14-8-9-16(21-14)15-7-5-11-20-15/h5,7-9,11,13H,4,10,12H2,1-2H3 4-(5-thiophen-2-ylthiophen-2-yl)but-3-ynyl 3-methylbutanoate 318.07 9840009 CHEMBL2252905 BXGC0051079 n.a C20H30O2 AIJPLLCYKKDRHR-QZTJIDSGSA-N OCC1=C[C@@H]2[C@H](C2(C)C)CCC(=CCCC(=CCC1=O)C)C InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12,17-18,21H,5,7-8,10-11,13H2,1-4H3/t17-,18-/m1/s1 302.22 BXGC0051080 n.a C19H28O7 XZSXZVXLFVLPCM-WUPXPDRHSA-N O=C(C(C)C)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)O InChI=1S/C19H28O7/c1-9(2)15(20)25-11-8-18(5,23)19(24)7-6-17(4,22)14(19)13-12(11)10(3)16(21)26-13/h6-7,9-14,22-24H,8H2,1-5H3/t10-,11-,12+,13-,14-,17+,18+,19-/m0/s1 368.18 BXGC0051081 caryophyllene C15H24 NPNUFJAVOOONJE-QWAJQTJBSA-N C/C/1=C\CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1 (1R,4E,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene 204.19 6429274 113763 BXGC0051082 4-Hydroxy-2-methoxybenzaldehyde C8H8O3 WBIZZNFQJPOKDK-UHFFFAOYSA-N COc1cc(O)ccc1C=O InChI=1S/C8H8O3/c1-11-8-4-7(10)3-2-6(8)5-9/h2-5,10H,1H3 4-hydroxy-2-methoxybenzaldehyde 152.05 519541 CHEMBL1309669 BXGC0051083 3-Nonenoic acid C9H16O2 ZBPYTVBKHKUNHG-UHFFFAOYSA-N CCCCCC=CCC(=O)O InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h6-7H,2-5,8H2,1H3,(H,10,11) non-3-enoic acid 156.12 107507 BXGC0051084 n.a C13H18O KTDAEZJBJUWAPC-RNCFNFMXSA-N O=C1C=C2[C@@]([C@@H]1C)(C)C=CCC2(C)C InChI=1S/C13H18O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-9H,6H2,1-4H3/t9-,13+/m1/s1 190.14 BXGC0051085 buddlenoid A C30H26O13 GVLNXQDHAFPPFW-HESOAOHTSA-N O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+/t21-,24-,26+,28-,30-/m1/s1 [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 594.14 5315462 CHEMBL449937 BXGC0051086 n.a C21H20O6 VNIZVGJYFGDOPC-LBPRGKRZSA-N O=c1ccc2c(o1)cc1c(c2OCC[C@@H](C2=CC(=O)C(O2)(C)C)C)cco1 InChI=1S/C21H20O6/c1-12(15-11-18(22)21(2,3)27-15)6-8-25-20-13-4-5-19(23)26-17(13)10-16-14(20)7-9-24-16/h4-5,7,9-12H,6,8H2,1-3H3/t12-/m0/s1 368.13 BXGC0051087 15-Oxo-alpha-cadinol C15H24O2 FHFKLFYRFFKTRP-BYNSBNAKSA-N O=CC1=C[C@@H]2[C@@H](CC1)[C@](C)(O)CC[C@H]2C(C)C InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3,17)14-5-4-11(9-16)8-13(12)14/h8-10,12-14,17H,4-7H2,1-3H3/t12-,13-,14+,15+/m0/s1 (4aR,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde 236.18 15548660 CHEMBL462702 BXGC0051088 Karakoline C22H35NO4 HKQZUYOVMYOFIT-VEUUHKJVSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1C2O)OC)O InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18?,19?,20+,21+,22-/m1/s1 377.26 23986045 CHEMBL1872961 BXGC0051089 ledol C15H26O AYXPYQRXGNDJFU-AQEIEYEASA-N C[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@@H](C1(C)C)CC[C@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m0/s1 (1aS,4S,4aR,7S,7aR,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 11074994 CHEMBL3120648 BXGC0051090 Sibiricinone B C20H28O5 XMFSQKSJFSGAHJ-NHJHPMQKSA-N O=C1C=C(C(O1)O)CCC1=C(C)C(=O)[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)O InChI=1S/C20H28O5/c1-11-13(7-6-12-10-14(21)25-18(12)24)20(4)9-5-8-19(2,3)17(20)16(23)15(11)22/h10,16-18,23-24H,5-9H2,1-4H3/t16-,17+,18?,20-/m1/s1 3-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one 348.19 21578057 BXGC0051091 ganodine C14H15NO2 FGJASCOTIIEINS-UHFFFAOYSA-N OCc1ccc(n1CCc1ccccc1)C=O InChI=1S/C14H15NO2/c16-10-13-6-7-14(11-17)15(13)9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2 5-(hydroxymethyl)-1-(2-phenylethyl)pyrrole-2-carbaldehyde 229.11 126543 BXGC0051092 silydianin C25H22O10 CYGIJEJDYJOUAN-BHOVNBGZSA-N COc1cc(ccc1O)[C@H]1[C@H]2CO[C@@]3([C@H]2C(=C[C@H]1C3=O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O)O InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18-,20+,22+,23-,25-/m1/s1 482.12 5321311 BXGC0051093 (R)-Sesquilavandulol C15H26O JTSPVWIYQLSMER-HNRFISLBSA-N OC[C@@H](C(=C)C)C/C=C(/CCC=C(C)C)\C InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9+/t15-/m0/s1 (2R,4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dien-1-ol 222.2 11831047 BXGC0051094 15-Nor-14-oxolabda-8(17),12-dien-18-oic acid C19H28O3 NBGCWDAYASHSEK-YDZYAZLNSA-N O=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)/C InChI=1S/C19H28O3/c1-13(12-20)6-8-15-14(2)7-9-16-18(15,3)10-5-11-19(16,4)17(21)22/h6,12,15-16H,2,5,7-11H2,1,3-4H3,(H,21,22)/b13-6+/t15-,16+,18+,19+/m0/s1 (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-4-oxobut-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 304.2 91885095 BXGC0051095 n.a C29H48O RGTQAAUWMDYDPJ-OTOARGQJSA-N CC([C@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-10,18-21,23-27,30H,11-17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26-,27-,28+,29-/m0/s1 412.37 BXGC0051096 (2S,3S,11Bs)-2-[[(1R)-6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinolin-1-Yl]Methyl]-3-Ethyl-9,10-Dimethoxy-2,3,4,6,7,11B-Hexahydro-1H-Benzo[A]Quinolizine C29H40N2O4 AUVVAXYIELKVAI-UWBTVBNJSA-N CC[C@@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24-,25+/m1/s1 (2S,3S,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine 480.3 11865425 CHEMBL1325269 BXGC0051097 n.a C20H28O6 MTYSOJAHTIASFA-DZDBYSCMSA-N O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)[C@@]1(C)O[C@H]1C)C1=C(C)C(=O)O[C@@H]1C2 InChI=1S/C20H28O6/c1-9-15-14(24-17(9)22)8-12-6-7-13(21)10(2)19(12,4)16(15)25-18(23)20(5)11(3)26-20/h10-14,16,21H,6-8H2,1-5H3/t10-,11-,12+,13-,14+,16+,19+,20-/m0/s1 364.19 BXGC0051098 10-Hydroxyverbenone C10H14O2 ASMNARPOFDJRQZ-YUMQZZPRSA-N OCC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C InChI=1S/C10H14O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h3,7-8,11H,4-5H2,1-2H3/t7-,8-/m0/s1 (1R,5R)-2-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-en-4-one 166.1 101594685 BXGC0051099 3,7-dimethyl-1,5(E),7-octatrien-3-ol C10H16O ZJIQIJIQBTVTDY-UHFFFAOYSA-N C=CC(CC=CC(=C)C)(O)C InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3 3,7-dimethylocta-1,5,7-trien-3-ol 152.12 103850 BXGC0051100 dihydroartemisinin C15H24O5 BJDCWCLMFKKGEE-HVDUHBCDSA-N OC1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14-,15-/m1/s1 284.16 6918483 DB11638 50088446 CHEMBL25164 BXGC0051101 Macrocliniside A C21H28O9 ARJUJAMZTUUZNZ-NJQUUYHGSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2C[C@H](C3=C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O9/c1-7-10-5-13(28-21-18(26)17(25)16(24)14(6-22)29-21)9(3)15(10)19-11(4-12(7)23)8(2)20(27)30-19/h10-19,21-26H,1-6H2/t10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1 (3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 424.17 10455028 CHEMBL3622760 BXGC0051102 Stecepharine C21H25NO5 HYWIKTJORZAXSP-NYHFZMIOSA-O COc1cc2CC[N@@+]3([C@H](c2c(c1OC)O)Cc1c(C3)c(O)c(cc1)OC)C InChI=1S/C21H25NO5/c1-22-8-7-13-10-17(26-3)21(27-4)20(24)18(13)15(22)9-12-5-6-16(25-2)19(23)14(12)11-22/h5-6,10,15H,7-9,11H2,1-4H3,(H-,23,24)/p+1/t15-,22-/m0/s1 (7S,13aS)-2,3,10-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-1,9-diol 372.18 15432813 BXGC0051103 Virginiae butanolide A C12H22O4 MZARLLPKPUWXEX-OUAUKWLOSA-N OC[C@@H]1COC(=O)[C@H]1[C@H](CCCC(C)C)O InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-/m1/s1 (3R,4R)-4-(hydroxymethyl)-3-[(1S)-1-hydroxy-5-methylhexyl]oxolan-2-one 230.15 10036830 BXGC0051104 n.a C15H26O2 TZCKNDPYYKEPHO-DMUBJSPUSA-N C=C[C@@](CC/C=C(/C[C@H](C=C(C)C)O)\C)(O)C InChI=1S/C15H26O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,14,16-17H,1,7,9,11H2,2-5H3/b13-8+/t14-,15-/m0/s1 238.19 BXGC0051105 Kushenol L C25H28O7 GKENRJIRKFSNED-UKILVPOCSA-N CC(=CCc1c2O[C@H](c3ccc(cc3O)O)[C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)C InChI=1S/C25H28O7/c1-12(2)5-8-16-20(28)17(9-6-13(3)4)24-19(21(16)29)22(30)23(31)25(32-24)15-10-7-14(26)11-18(15)27/h5-7,10-11,23,25-29,31H,8-9H2,1-4H3/t23-,25+/m0/s1 (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 440.18 21721878 BXGC0051106 Isoagastachoside C24H24O11 LADIAAQZFHPJSX-PFKOEMKTSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C24H24O11/c1-11(26)32-23-22(30)21(29)19(10-25)35-24(23)33-14-7-15(27)20-16(28)9-17(34-18(20)8-14)12-3-5-13(31-2)6-4-12/h3-9,19,21-25,27,29-30H,10H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1 [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate 488.13 5318496 BXGC0051107 n.a C15H10O5 YNKDPCKPMPOEAQ-UHFFFAOYSA-N OCc1c(O)ccc2c1C(=O)c1c(C2=O)cccc1O InChI=1S/C15H10O5/c16-6-9-10(17)5-4-8-12(9)15(20)13-7(14(8)19)2-1-3-11(13)18/h1-5,16-18H,6H2 270.05 BXGC0051108 n.a C30H50O7 IVGIKXCKJRZEBW-IECCTBIYSA-N OCC1(CO)[C@@H](O)[C@@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)C[C@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C InChI=1S/C30H50O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h17-23,31-35H,6-16H2,1-5H3,(H,36,37)/t17-,18-,19-,20+,21-,22-,23-,26+,27+,28+,30+/m0/s1 522.36 BXGC0051109 senegin II C70H104O32 MNXFXXWQAAMVMW-JEIATDTDSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74 (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyp 1456.65 11953920 BXGC0051110 Prosapogenin F C36H58O8 WSSVJIGMYVWUJL-WMYDXDAXSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H58O8/c1-20-26(39)27(40)28(41)29(43-20)44-25-10-11-31(4)21(32(25,5)18-37)8-12-33(6)22(31)9-13-36-23-16-30(2,3)14-15-35(23,19-42-36)24(38)17-34(33,36)7/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20-,21-,22-,23-,24+,25+,26+,27+,28-,29+,31+,32+,33 618.41 21637633 CHEMBL3542195 BXGC0051111 n.a C38H60O12 DIHLFAYWMOVABF-YMIDCCHDSA-N O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2([C@H](C1)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@@H]([C@]1(O2)CCC(=C)CO1)C)C InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h18-35,39-44H,1,6-16H2,2-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26-,27-, 708.41 74538724 BXGC0051112 Picrasidine J C14H14N2O2 BKAUNKSTECWQGT-UHFFFAOYSA-N CCc1ncc(c2c1[nH]c1c2cccc1O)OC InChI=1S/C14H14N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h4-7,16-17H,3H2,1-2H3 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol 242.11 5320553 CHEMBL3400669 BXGC0051113 Artesunate C19H28O8 FIHJKUPKCHIPAT-AXFKQHSWSA-N OC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18+,19-/m1/s1 384.18 9821433 BXGC0051114 Desoxypodophyllotoxin C22H22O7 ZGLXUQQMLLIKAN-SVIJTADQSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1 (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one 398.14 345501 CHEMBL63970 BXGC0051115 cycloartenol C30H50O ONQRKEUAIJMULO-LIIHPMGPSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30-/m1/s1 426.39 17750995 BXGC0051116 Austrobailignan 5 C20H22O4 QEFJURUMSHPMTC-ZIAGYGMSSA-N C[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)Cc1ccc2c(c1)OCO2 InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14-/m1/s1 5-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxole 326.15 185825 CHEMBL400319 BXGC0051117 n.a C51H82O22 OQYCWQCZAIILOP-SDKYEKAUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@](C)(O)/C(=C/C[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)/O4)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]( InChI=1S/C51H82O22/c1-20(19-65-45-39(61)38(60)34(56)29(17-52)70-45)7-10-31-51(6,64)44-28(69-31)16-27-25-9-8-23-15-24(11-13-49(23,4)26(25)12-14-50(27,44)5)68-48-43(73-47-41(63)37(59)33(55)22(3)67-47)42(35(57)30(18-53)71-48)72-46-40(62)36(58)32(54)21(2)66-4 1046.53 BXGC0051118 Bufotenine C12H16N2O VTTONGPRPXSUTJ-UHFFFAOYSA-O CN(CCC1=C[NH+]c2c1cc(O)cc2)C InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1 3-[2-(dimethylamino)ethyl]-1H-indol-1-ium-5-ol 205.13 6918943 BXGC0051119 Iriskumaonin C18H14O7 MIBAZEBIDCWHGM-UHFFFAOYSA-N COc1c2OCOc2cc2c1c(=O)c(co2)c1ccc(c(c1)O)OC InChI=1S/C18H14O7/c1-21-12-4-3-9(5-11(12)19)10-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(10)20/h3-7,19H,8H2,1-2H3 7-(3-hydroxy-4-methoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one 342.07 44257359 BXGC0051120 Anhydroalkannin C16H14O4 MQGKFAGKLNYJRE-HWKANZROSA-N CC(=C/C=C/C1=CC(=O)c2c(C1=O)c(O)ccc2O)C InChI=1S/C16H14O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h3-8,17-18H,1-2H3/b5-3+ 5,8-dihydroxy-2-[(1E)-4-methylpenta-1,3-dienyl]naphthalene-1,4-dione 270.09 101626182 BXGC0051121 n.a C26H36O11 HZGGHVGIXDRDDH-AVUBCJKYSA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)CCCO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C26H36O11/c1-14-22(29)24(31)25(32)26(36-14)35-10-4-5-15-6-9-18(20(11-15)34-3)37-21(13-27)23(30)16-7-8-17(28)19(12-16)33-2/h6-9,11-12,14,21-32H,4-5,10,13H2,1-3H3/t14-,21-,22-,23+,24+,25+,26-/m0/s1 524.23 BXGC0051122 Germacren-4-ol C15H26O RHCTXHCNRLCYBN-QPDMSNBJSA-N C/C/1=C\CC[C@@](C)(O)/C=C/[C@@H](CC1)C(C)C InChI=1S/C15H26O/c1-12(2)14-8-7-13(3)6-5-10-15(4,16)11-9-14/h6,9,11-12,14,16H,5,7-8,10H2,1-4H3/b11-9+,13-6+/t14-,15-/m1/s1 (1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol 222.2 6429375 BXGC0051123 n.a C33H38O6 VZQQLPACAVHZQT-AFLDWNEMSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1O[C@@]13C(=C[C@H]4C[C@@H]1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23+,32+,33-/m0/s1 530.27 BXGC0051124 3-Epiglochidiol C30H50O2 SWEUJTWPRYKNNX-AXLUDCLJSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1 (1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol 442.38 488250 CHEMBL3581953 BXGC0051125 13-oxyingenol C20H28O6 ZSPXKHAAFMQTEE-JNMPHPAFSA-N OCC1=C[C@@H]2C(=O)[C@@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)[C@@H](C[C@@]1([C@H]2C1(C)C)O)C InChI=1S/C20H28O6/c1-9-6-18-10(2)7-19(25)13(17(19,3)4)12(16(18)24)5-11(8-21)15(23)20(18,26)14(9)22/h5-6,10,12-15,21-23,25-26H,7-8H2,1-4H3/t10-,12+,13-,14+,15-,18+,19+,20-/m1/s1 364.19 59053144 BXGC0051126 Caffeoyl aspartic acid C13H13NO7 YNHFZQQNJPOYRC-KHVHVRLGSA-N OC(=O)C[C@@H](C(=O)O)N=C(/C=C/c1ccc(c(c1)O)O)O InChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5,8,15-16H,6H2,(H,14,17)(H,18,19)(H,20,21)/b4-2+/t8-/m0/s1 (2S)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanedioic acid 295.07 23658567 BXGC0051127 Yamogenin acetate C29H44O4 CZCROZIJKBXZDP-RJTQZQFYSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C)C InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18-,21-,22+,23-,24-,25-,26-,27-,28-,29+/m0/s1 456.32 11798067 BXGC0051128 ACon1_001810 C19H28O12 GKXRBKPTVBNOEE-NGQYDJQZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)C)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H28O12/c1-7(21)29-9-4-19(2,26)12-11(9)8(16(25)27-3)6-28-17(12)31-18-15(24)14(23)13(22)10(5-20)30-18/h6,9-15,17-18,20,22-24,26H,4-5H2,1-3H3/t9-,10-,11+,12-,13-,14+,15-,17+,18+,19+/m1/s1 methyl (1S,4aS,5R,7S,7aS)-5-acetyloxy-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 448.16 24150641 CHEMBL2048640 BXGC0051129 1'-Methoxy-2'-hydroxydihydromollugin C18H20O6 KUBJNPPCFQQXBA-UHFFFAOYSA-N COC1c2c(C(=O)OC)c(O)c3c(c2OC(C1O)(C)C)cccc3 InChI=1S/C18H20O6/c1-18(2)16(20)15(22-3)12-11(17(21)23-4)13(19)9-7-5-6-8-10(9)14(12)24-18/h5-8,15-16,19-20H,1-4H3 methyl 3,6-dihydroxy-4-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate 332.13 5319446 BXGC0051130 n.a C38H56O10 LUFZTEZEVVSJCL-IDQNOUIWSA-N COC(=O)[C@]1(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](OC(=O)C)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OC)C)C InChI=1S/C38H56O10/c1-21(39)46-26-19-34(6)27-13-12-24-25-18-33(4,5)16-17-38(25,32(43)45-11)29(47-22(2)40)20-36(24,8)35(27,7)15-14-28(34)37(9,31(42)44-10)30(26)48-23(3)41/h12,25-30H,13-20H2,1-11H3/t25-,26-,27+,28+,29+,30-,34+,35+,36+,37-,38+/m0/s1 672.39 BXGC0051131 n.a C26H28O14 PWSLQEGYLXOJNB-HVXCJYDASA-N O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)C)Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(cc1)O InChI=1S/C26H28O14/c1-9-24(40-25-22(34)18(30)13(29)8-36-25)21(33)23(35)26(37-9)39-16-7-15-17(20(32)19(16)31)12(28)6-14(38-15)10-2-4-11(27)5-3-10/h2-7,9,13,18,21-27,29-35H,8H2,1H3/t9-,13+,18-,21-,22+,23+,24-,25-,26+/m1/s1 7-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 564.15 59991324 BXGC0051132 n.a C20H24NO4 YHJFRXGWUVSYOV-ZDUSSCGKSA-N COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@H](C2)[N](C)(C)CC3 InChI=1S/C20H24NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13,22-23H,7-9H2,1-4H3/t13-/m0/s1 342.17 BXGC0051133 Galloylpaeoniflorin C30H32O15 KLFIUQCKSSAFFU-ANNBSXMPSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O)O[C@]12C[C@H]3[C@@]2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18+,20-,21+,22-,25+,26-,27+,28+,29-,30- 632.17 46882879 50378695 CHEMBL1077642 BXGC0051134 Denbinobin C16H12O5 KYOONHCJRPIMJE-UHFFFAOYSA-N COc1cc(O)c2c(c1)ccc1c2C(=O)C(=CC1=O)OC InChI=1S/C16H12O5/c1-20-9-5-8-3-4-10-11(17)7-13(21-2)16(19)15(10)14(8)12(18)6-9/h3-7,18H,1-2H3 5-hydroxy-3,7-dimethoxyphenanthrene-1,4-dione 284.07 10423984 CHEMBL400925 BXGC0051135 n.a C22H34O4 ULWOIBVJYLRVQJ-BLKABHOGSA-N CC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC(=CC(=O)O)C)C InChI=1S/C22H34O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h13,18-19H,2,6-12,14H2,1,3-5H3,(H,24,25)/t18-,19-,21-,22+/m0/s1 362.25 BXGC0051136 CUDRATRICUSXANTHONE M C23H26O7 PMIYVWQFMYYOCU-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc1cc(O)c(c(c1c2=O)CCC(O)(C)C)O)O)(C)C InChI=1S/C23H26O7/c1-6-22(2,3)18-13(25)9-12(24)17-20(28)16-11(7-8-23(4,5)29)19(27)14(26)10-15(16)30-21(17)18/h6,9-10,24-27,29H,1,7-8H2,2-5H3 2,3,6,8-tetrahydroxy-1-(3-hydroxy-3-methylbutyl)-5-(2-methylbut-3-en-2-yl)xanthen-9-one 414.17 16757394 50217269 CHEMBL397206 BXGC0051137 OLIVERINE C20H21NO4 RRTPHPJGTHCVFW-OALUTQOASA-N CO[C@H]1c2cc(OC)ccc2c2c3[C@@H]1N(C)CCc3cc1c2OCO1 InChI=1S/C20H21NO4/c1-21-7-6-11-8-15-20(25-10-24-15)17-13-5-4-12(22-2)9-14(13)19(23-3)18(21)16(11)17/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1 339.15 10065797 CHEMBL494256 BXGC0051138 n.a C22H32O5 RWECBKPOUYVUPL-OPAMFIHVSA-N CC(CCC(=O)C1=C(O)[C@@](C(=O)[C@@H](C1=O)CC=C(C)C)(O)CC=C(C)C)C InChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,16,26-27H,8-10,12H2,1-6H3/t16-,22-/m1/s1 376.22 BXGC0051139 Celerioside D C21H36O8 LHONWXPQABNHFF-AOHJXTADSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)C(=C)C[C@@H]([C@@H]3O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O8/c1-10-7-13(23)18(27)21(4)6-5-11(8-12(10)21)20(2,3)29-19-17(26)16(25)15(24)14(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,16+,17-,18+,19+,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5R,6S,8aS)-5,6-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 416.24 101265701 BXGC0051140 20(R)-ginsenoside Rg3 C42H72O13 RWXIFXNRCLMQCD-CZIWJLDFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydro 784.5 46887680 50317536 CHEMBL1095008 BXGC0051141 O-Nornuciferine C18H19NO2 AKXOIHNFHOEPHN-AWEZNQCLSA-N COc1c(O)cc2c3c1c1ccccc1C[C@@H]3N(CC2)C InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m0/s1 (6aS)-1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol 281.14 91746555 BXGC0051142 21-O-Methyl-5-pregnene-3beta,17beta,20,21-tetrol C22H34O5 WFPWYFYZMVDBSM-UHFFFAOYSA-N COCC(=O)C1(O)CCC2(C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)O InChI=1S/C22H34O5/c1-19-8-6-15(23)12-14(19)4-5-17-16(19)7-9-20(2)21(17,25)10-11-22(20,26)18(24)13-27-3/h4,15-17,23,25-26H,5-13H2,1-3H3 2-methoxy-1-(3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone 378.24 5319762 BXGC0051143 Wikstroemioidin H C20H30O4 VFCKRZZDFUUVFU-KLRAXQCPSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H](C1)C(=C)C3=O)O)C InChI=1S/C20H30O4/c1-11-12-9-20(17(11)24)15(7-13(12)22)19(3)6-4-5-18(2,10-21)14(19)8-16(20)23/h12-16,21-23H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16-,18-,19-,20-/m1/s1 334.21 86302344 CHEMBL3233966 BXGC0051144 n.a C20H32O3 ZAKITPKIZFTDJV-YCAXSKKRSA-N O[C@@H]1CC(C)(C)[C@H]2[C@@](C1)(C)[C@H]1CC[C@H]3[C@H]([C@]1(CC2)[C@@H](O)C3=C)O InChI=1S/C20H32O3/c1-11-13-5-6-15-19(4)10-12(21)9-18(2,3)14(19)7-8-20(15,16(11)22)17(13)23/h12-17,21-23H,1,5-10H2,2-4H3/t12-,13-,14+,15-,16+,17-,19+,20+/m1/s1 320.24 BXGC0051145 n.a C23H38N2 PHYSDIZFXRPRAH-QWPAUJBXSA-N CN([C@@H]1CC[C@@]2(C(=CC[C@H]3[C@@H]2CC[C@]24[C@@H]3CC[C@@H]4[C@H](NC2)C)C1)C)C InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(25(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-24-15/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19-,20+,21-,22-,23+/m1/s1 342.3 BXGC0051146 indicine C15H25NO5 SFVVQRJOGUKCEG-XTWPYSKKSA-N O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1 [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 299.17 73614 CHEMBL471483 BXGC0051147 3beta-[2-O-(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyl)-6-oxo-6-O-methyl-beta-D-glucopyranosyloxy]-20,21beta-dihydroxylupane-28-oic acid gamma-lactone C48H76O19 JHYDKIBOHKHCIJ-UVKRTLFTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)OC)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]24[C@@H]3[C@@H]([C@H](C2)OC4=O)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)24-11-14-47(7)25(10-9-20-27-28(44(3,4)59)22-17-48(27,42(58)63-22)16-15-46(20,47)6)45(24,5)13-12-26(43)64-41-37(33(55)32(54)35(65-41)38(57)60-8)67-40-36(31(53)30(52)23(18-49)62-40)66-39-34(56)29(51)21(50)19-61-39/h20-37,39-41,49- 956.5 101572207 BXGC0051148 LMFYRQDVRPKEPM-YWZLYKJASA- C20H28O3 LMFYRQDVRPKEPM-YWZLYKJASA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1c(O)c(cc2O)C(C)C)C InChI=1S/C20H28O3/c1-11(2)12-9-14(22)17-16(18(12)23)13(21)10-15-19(3,4)7-6-8-20(15,17)5/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1 (4aS,10aS)-5,8-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one 316.2 10543461 BXGC0051149 oxymatrine C15H24N2O2 XVPBINOPNYFXID-LHDUFFHYSA-N O=C1CCC[C@H]2N1C[C@@H]1CCCN3(=O)[C@@H]1[C@@H]2CCC3 InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1 264.18 114850 CHEMBL458337 BXGC0051150 Pulcherrin K C27H32O6 DZSFRWIUFDNHQI-GYNZCFAMSA-N O=C[C@@]1(C)CCC[C@]2([C@@]1(O)[C@H](OC(=O)c1ccccc1)[C@H](O)[C@@H]1[C@@H]2Cc2c([C@@H]1C)cco2)C InChI=1S/C27H32O6/c1-16-18-10-13-32-20(18)14-19-21(16)22(29)23(33-24(30)17-8-5-4-6-9-17)27(31)25(2,15-28)11-7-12-26(19,27)3/h4-6,8-10,13,15-16,19,21-23,29,31H,7,11-12,14H2,1-3H3/t16-,19-,21-,22+,23+,25+,26+,27+/m0/s1 [(4S,4aS,5R,6R,6aS,7R,11aS,11bR)-4-formyl-4a,6-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate 452.22 53388795 BXGC0051151 Ilexolide A C35H54O7 FHYVXROQJGJCKH-GBYWDZGLSA-N OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2=C(C)[C@@H](C)CC1)C(=O)O)C)C InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23-,24+,25-,27-,28+,29-,32-,33+,34+,35-/m0/s (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid 586.39 441931 BXGC0051152 n.a C41H50O14 FLBNRACKRBUYNP-CFWAWFIZSA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(\[C@H](C[C@@H]1OC(=O)C=Cc1ccccc1)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C InChI=1S/C41H50O14/c1-22-33(50-25(4)43)19-32-36(52-27(6)45)18-31(21-49-24(3)42)35(55-37(48)17-16-30-14-12-11-13-15-30)20-34(51-26(5)44)23(2)39(53-28(7)46)40(54-29(8)47)38(22)41(32,9)10/h11-18,32-36,40H,19-21H2,1-10H3/b17-16?,31-18+,39-23+/t32-,33-,34-,35- 766.32 BXGC0051153 (R)-gamma-Decalactone C10H18O2 IFYYFLINQYPWGJ-SECBINFHSA-N CCCCCC[C@@H]1CCC(=O)O1 InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m1/s1 (5R)-5-hexyloxolan-2-one 170.13 183870 BXGC0051154 n.a C32H44O17 WVPARSYXLBZOEY-YALSUEIXSA-N OC[C@@H]1O[C@H](OC2=C[C@]3(C)[C@H]([C@@H](C2=O)C)C[C@H]2[C@@]45[C@H]3[C@@H](O)[C@H](O)[C@]([C@H]5[C@@H](C(=O)O2)OC(=O)CC(O)(C)C)(OC4)C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3/t11-,12-,14-,15-,18-,19+,20 700.26 BXGC0051155 n.a C21H28O5 GBCUXCIKPZPERP-MLCUKSTJSA-N COC(=O)C1=CCC[C@H]2[C@@](C1)(O)CC[C@H]([C@]2(C)CC(=O)c1cocc1)C InChI=1S/C21H28O5/c1-14-7-9-21(24)11-15(19(23)25-3)5-4-6-18(21)20(14,2)12-17(22)16-8-10-26-13-16/h5,8,10,13-14,18,24H,4,6-7,9,11-12H2,1-3H3/t14-,18-,20+,21-/m1/s1 360.19 BXGC0051156 20(R)-Protopanaxadiol C30H52O3 PYXFVCFISTUSOO-VUFVRDRTSA-N CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 460.39 9920281 CHEMBL1669123 BXGC0051157 Irisoquin E C28H48O4 DSAUDXYPTFRGAG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C28H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)25(29)23-26(32-2)28(24)31/h23,30H,3-22H2,1-2H3 3-henicosyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione 448.36 5318481 BXGC0051158 clivonine C17H19NO5 ATGABXDKTMWXAQ-GIFBOUKESA-N CN1CC[C@H]2[C@@H]1[C@H]1[C@H]([C@H](C2)O)OC(=O)c2c1cc1OCOc1c2 InChI=1S/C17H19NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h5-6,8,11,14-16,19H,2-4,7H2,1H3/t8-,11+,14+,15-,16+/m1/s1 317.13 12303690 CHEMBL520210 BXGC0051159 2,2'',3,3''-Tetrahydrohinokiflavone C30H22O10 HTBWACDSWNWBGQ-UHFFFAOYSA-N Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(c(c2O)Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O)O InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-10,13,23-24,31-33,36-37H,11-12H2 6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 542.12 101938918 BXGC0051160 tingenone C28H36O3 WSTYNZDAOAEEKG-QSPBTJQRSA-N C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@@]1([C@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27+,28-/m1/s1 (6aR,6bR,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione 420.27 441687 BXGC0051161 cerevisterol C28H46O3 ARXHRTZAVQOQEU-LYHJVHLQSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C)C InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19-,20+,22-,23+,24+,25-,26-,27-,28+/m1/s1 (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol 430.34 12302764 CHEMBL491545 BXGC0051162 acinospesigenin-C C31H46O8 HZHAFXOYSFFNOQ-VDJWNIPJSA-N COC(=O)[C@@]1(C)CC[C@]2([C@H](C1)C1=C[C@@H](O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)C=O)O)C(=O)O InChI=1S/C31H46O8/c1-26(25(38)39-6)9-11-31(24(36)37)12-10-29(4)17(18(31)14-26)13-19(33)22-27(2)15-20(34)23(35)28(3,16-32)21(27)7-8-30(22,29)5/h13,16,18-23,33-35H,7-12,14-15H2,1-6H3,(H,36,37)/t18-,19-,20+,21-,22-,23+,26+,27+,28+,29-,30-,31+/m1/s1 (2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aS,13R,14bR)-9-formyl-10,11,13-trihydroxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 546.32 11763315 CHEMBL455058 BXGC0051163 dammar-20(22)-ene-3,12,25-triol C30H52O3 CZMPRYZUTNMZPT-XFDQNDEISA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)/C(=C/CCC(O)(C)C)/C)C)C)(C)C)O InChI=1S/C30H52O3/c1-19(10-9-14-26(2,3)33)20-11-16-30(8)25(20)21(31)18-23-28(6)15-13-24(32)27(4,5)22(28)12-17-29(23,30)7/h10,20-25,31-33H,9,11-18H2,1-8H3/b19-10+/t20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E)-6-hydroxy-6-methylhept-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 460.39 102201335 BXGC0051164 Pteridicacid B C21H32O5 QBUNWYIRJPTIPL-XCHQIVFZSA-N CC[C@H]1C=C[C@]2(O[C@@H]1C)O[C@@H]([C@H](/C=C/C=C/C(=O)O)C)[C@H]([C@H]([C@H]2C)O)C InChI=1S/C21H32O5/c1-6-17-11-12-21(25-16(17)5)15(4)19(24)14(3)20(26-21)13(2)9-7-8-10-18(22)23/h7-17,19-20,24H,6H2,1-5H3,(H,22,23)/b9-7+,10-8+/t13-,14-,15+,16+,17-,19+,20-,21-/m0/s1 (2E,4E,6S)-6-[(2S,3S,4R,5R,6S,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid 364.22 10883014 BXGC0051165 Taxezopidine E C31H38O8 LACLKGVXIBAENI-UDMFJDJZSA-N CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@@H](C(=C)[C@H]2[C@@H]([C@H]2C(C1=C(C)C(=O)C2)(C)C)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C31H38O8/c1-16-21(33)14-20-27(36)25-17(2)22(39-24(35)13-12-19-10-8-7-9-11-19)15-23(34)31(25,6)29(37)28(38-18(3)32)26(16)30(20,4)5/h7-13,20,22-23,25,27-29,34,36-37H,2,14-15H2,1,3-6H3/b13-12+/t20-,22-,23-,25-,27+,28+,29-,31+/m0/s1 538.26 11800545 CHEMBL39085 BXGC0051166 (E)-3,4-Dihydroxycinnamoyl 6-O-[2-O-[(E)-3,5-dimethoxy-4-hydroxycinnamoyl]-beta-D-glucopyranosyl]-beta-D-glucopyranoside C32H38O18 FUETYOGYMBALQW-ORCPWHRNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O InChI=1S/C32H38O18/c1-44-18-10-15(11-19(45-2)24(18)38)5-8-22(36)49-30-28(42)25(39)20(12-33)47-32(30)46-13-21-26(40)27(41)29(43)31(48-21)50-23(37)7-4-14-3-6-16(34)17(35)9-14/h3-11,20-21,25-35,38-43H,12-13H2,1-2H3/b7-4+,8-5+/t20-,21-,25-,26-,27+,28+,29-,30- [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 710.21 24827807 BXGC0051167 DIHYDROCONIFERIN C16H24O8 QFYFLJZBZITPGX-IBEHDNSVSA-N OCCCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h4-5,7,12-21H,2-3,6,8H2,1H3/t12-,13-,14+,15-,16-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2-methoxyphenoxy]oxane-3,4,5-triol 344.15 14427336 CHEMBL460029 BXGC0051168 n.a C19H22O4 PKEGICXVZMKJPR-JTQLQIEISA-N OC[C@@H](C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20,22H,4-5,8-9H2,1-3H3/t10-/m0/s1 314.15 CHEMBL1974436 BXGC0051169 n.a C29H48O2 OPGVEUGCNGNPSX-VNAMDGHGSA-N C=C[C@](C(C)C)(CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1 428.37 BXGC0051170 taxchinin N C30H38O12 PAULMPXEAHEJHY-WETIQCSVSA-N CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@H]3OC(=O)C4=CC[C@@H]([C@]([C@H]34)([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C InChI=1S/C30H38O12/c1-13-20(37-14(2)31)12-30(42-18(6)35)25-23-19(27(36)41-25)10-11-21(38-15(3)32)29(23,9)26(40-17(5)34)24(39-16(4)33)22(13)28(30,7)8/h10,20-21,23-26H,11-12H2,1-9H3/t20-,21-,23-,24+,25-,26-,29+,30+/m0/s1 590.24 16099558 BXGC0051171 lucidin ethyl ether C17H14O5 VRARPPQMEQUQET-UHFFFAOYSA-N CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C17H14O5/c1-2-22-8-12-13(18)7-11-14(17(12)21)16(20)10-6-4-3-5-9(10)15(11)19/h3-7,18,21H,2,8H2,1H3 2-(ethoxymethyl)-1,3-dihydroxyanthracene-9,10-dione 298.08 28578 BXGC0051172 Kravanhin B C20H28O3 XLVNIBKSCAQVMP-ZHFSRMOBSA-N O=C1C=C2[C@H](O1)[C@@]1(C)C(=O)C[C@@H]3[C@]([C@H]1CC2)(C)CCCC3(C)C InChI=1S/C20H28O3/c1-18(2)8-5-9-19(3)13-7-6-12-10-16(22)23-17(12)20(13,4)15(21)11-14(18)19/h10,13-14,17H,5-9,11H2,1-4H3/t13-,14+,17+,19-,20-/m1/s1 (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione 316.2 71578893 CHEMBL2333381 BXGC0051173 n.a C24H20N4O KMDLOETUWUPGMB-SZCXQIAUSA-N Cc1cc(ccc1N/N=C\1/C(=O)C=Cc2c1cccc2)N=Nc1ccccc1C InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,27H,1-2H3/b26-25?,28-24+ (1E)-1-[[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-one 380.16 BXGC0051174 Heptyl butyrate C11H22O2 JPQHLIYIQARLQM-UHFFFAOYSA-N CCCCCCCOC(=O)CCC InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3 heptyl butanoate 186.16 62592 CHEMBL3186512 BXGC0051175 2,4,6-Trimethylheptane C10H22 YNLBBDHDNIXQNL-UHFFFAOYSA-N CC(CC(C)C)CC(C)C InChI=1S/C10H22/c1-8(2)6-10(5)7-9(3)4/h8-10H,6-7H2,1-5H3 2,4,6-trimethylheptane 142.17 137658 BXGC0051176 2,16-Kauranediol C20H34O2 YVJJGMPQYRNACB-KDRHOLLNSA-N O[C@@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@@H]3C[C@@]1(CC2)C[C@@]3(C)O InChI=1S/C20H34O2/c1-17(2)10-14(21)11-18(3)15(17)7-8-20-9-13(5-6-16(18)20)19(4,22)12-20/h13-16,21-22H,5-12H2,1-4H3/t13-,14-,15-,16+,18-,19-,20+/m1/s1 306.26 21668922 BXGC0051177 n.a C17H19NO3 JJNVDCBKBUSUII-JGPUMOJJSA-N CN1[C@@H]2C[C@H](C[C@H]1[C@H]1[C@@H]2O1)OC(=O)C(=C)c1ccccc1 InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13-,14+,15-,16+ 285.14 BXGC0051178 n.a C27H44O4 FWCXELAAYFYCSR-NKCIOPDWSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1 432.32 46865976 BXGC0051179 cycloastragenol C30H50O5 WENNXORDXYGDTP-NGPKLKSDSA-N O[C@H]1C[C@@]2([C@](C1[C@]1(C)CC[C@@H](O1)C(O)(C)C)(C)CCC13[C@H]2C[C@H](O)C2C3(C1)CC[C@@H](C2(C)C)O)C InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22?,23?,26+,27-,28-,29?,30?/m0/s1 490.37 134801 BXGC0051180 n.a C19H32O7 NYLNHNDMNOPWAZ-MLONCLLVSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14-,15-,16+,17-,18-/m1/s1 (4S)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 372.21 38346955 BXGC0051181 n.a C9H14OS3 IXELFRRANAOWSF-CYBMUJFWSA-N C=CCSSC=CC[S@](=O)CC=C InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/t13-/m1/s1 234.02 BXGC0051182 ISOPEONOL C9H10O3 XPHIPEXPAGCEBM-UHFFFAOYSA-N COc1cc(O)ccc1C(=O)C InChI=1S/C9H10O3/c1-6(10)8-4-3-7(11)5-9(8)12-2/h3-5,11H,1-2H3 1-(4-hydroxy-2-methoxyphenyl)ethanone 166.06 529402 CHEMBL3039008 BXGC0051183 n.a C16H12N2O ZONYAPYTDIVJGG-VLGSPTGOSA-N O=C1C=Cc2c(/C/1=N/Nc1ccccc1)cccc2 InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,17H/b18-16- (1Z)-1-(phenylhydrazinylidene)naphthalen-2-one 248.09 BXGC0051184 Calycosin C16H12O5 ZZAJQOPSWWVMBI-UHFFFAOYSA-N COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)O InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one 284.07 5280448 CHEMBL241608 BXGC0051185 chebulinic acid C41H32O27 YGVHOSGNOYKRIH-NJMLMDEQSA-N OC(=O)C[C@@H]1C(=O)OC2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H](C([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31 956.11 118701044 BXGC0051186 cyperadione C15H24O2 JNYTXKVQDFVROJ-UHFFFAOYSA-N CC(=O)CCC12C(C)CCC(C2(C)C)CC1=O InChI=1S/C15H24O2/c1-10-5-6-12-9-13(17)15(10,14(12,3)4)8-7-11(2)16/h10,12H,5-9H2,1-4H3 4,8,8-trimethyl-5-(3-oxobutyl)bicyclo[3.2.1]octan-6-one 236.18 85806500 BXGC0051187 n.a C27H42O4 QOLRLLFJMZLYQJ-JUMUBJMVSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,24+,25+,26-,27-/m1/s1 430.31 BXGC0051188 n.a C24H32O7 IJUVPYONTOHMDC-HYVLGVRCSA-N CC(=O)O[C@H]1C2=C(C(=O)C(=C(C2=O)C(C)C)O)[C@@]2([C@@H]([C@@H]1OC(=O)C)C(C)(C)CCC2)C InChI=1S/C24H32O7/c1-11(2)14-17(27)15-16(19(29)18(14)28)24(7)10-8-9-23(5,6)22(24)21(31-13(4)26)20(15)30-12(3)25/h11,20-22,28H,8-10H2,1-7H3/t20-,21+,22-,24+/m0/s1 432.21 CHEMBL2425666 BXGC0051189 n.a C27H30O14 TWBWSPDILHVKEV-XQJHPQIESA-O [OH2+]C[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)26(39-8)15-19(33)14-11(30)6-12(9-2-4-10(29)5-3-9)40-25(14)16(20(15)34)27-24(38)22(36)18(32)13(7-28)41-27/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/p+1/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27+/m0/s1 579.17 BXGC0051190 Asparagoside A C33H54O8 ZNEIIZNXGCIAAL-VZGGSASBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,33-/m1/s1 578.38 11050123 BXGC0051191 n.a C24H22N4O6S2 SPLFXCMZWBNPBW-YJGRUCBDSA-N ON=C(c1[nH]c2c(c1[C@@H]1SC[C@@H]([C@](S1)(c1ncc[nH]1)c1ccc(c(c1)OC)O)O)cccc2)C(=O)O InChI=1S/C24H22N4O6S2/c1-34-16-10-12(6-7-15(16)29)24(23-25-8-9-26-23)17(30)11-35-22(36-24)18-13-4-2-3-5-14(13)27-19(18)20(28-33)21(31)32/h2-10,17,22,27,29-30,33H,11H2,1H3,(H,25,26)(H,31,32)/t17-,22+,24-/m0/s1 526.1 BXGC0051192 Isorhynchophyllic acid C21H26N2O4 IQSFEAHJUMVILC-LAYNFGILSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CCC12C(=Nc2c1cccc2)O)/C(=O)O InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-27-2)19(24)25/h4-7,12-14,18H,3,8-11H2,1-2H3,(H,22,26)(H,24,25)/b15-12+/t13-,14-,18-,21?/m0/s1 (E)-2-[(6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid 370.19 102004526 BXGC0051193 Ziebeimine C27H43NO2 OEJGVNMSFPGDPP-BTWDJTBWSA-N O[C@H]1CC[C@]2(C(C1)[C@H](O)CC1C2CC2C1CCC1=C2CN2C[C@H](C)CCC2C1C)C InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-17,19-21,23-26,29-30H,4-14H2,1-3H3/t15-,16?,17+,19?,20?,21?,23?,24?,25?,26-,27-/m1/s1 413.33 365430 BXGC0051194 Philonotisflavone C30H18O12 MJRDPDQSEGRCID-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)O)O InChI=1S/C30H18O12/c31-12-6-17(35)26-20(38)10-23(41-24(26)7-12)13-2-4-15(33)29(40)25(13)28-19(37)8-18(36)27-21(39)9-22(42-30(27)28)11-1-3-14(32)16(34)5-11/h1-10,31-37,40H 8-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 570.08 5469098 BXGC0051195 4-Hydroxyphenethyl 6-O-[5-O-(3,4-dimethoxybenzoyl)-D-apio-beta-D-furanosyl]-beta-D-glucopyranoside C28H36O14 PGPDKMQOQDXHAJ-XORKOADCSA-N COc1cc(ccc1OC)C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H36O14/c1-36-18-8-5-16(11-19(18)37-2)25(34)40-13-28(35)14-41-27(24(28)33)39-12-20-21(30)22(31)23(32)26(42-20)38-10-9-15-3-6-17(29)7-4-15/h3-8,11,20-24,26-27,29-33,35H,9-10,12-14H2,1-2H3/t20-,21-,22+,23-,24+,26-,27-,28-/m1/s1 [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate 596.21 21579200 BXGC0051196 n.a C21H18O12 LPXGCZRQLILWOH-IQSQHKKZSA-N COc1c(O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O InChI=1S/C21H18O12/c1-5-12(23)14(25)15(26)21(30-5)31-9-4-7-11-10-6(19(27)33-18(11)16(9)29-2)3-8(22)13(24)17(10)32-20(7)28/h3-5,12,14-15,21-26H,1-2H3/t5-,12-,14+,15+,21-/m1/s1 462.08 BXGC0051197 sinalbin C14H19NO10S2 WWBNBPSEKLOHJU-LPUQOGTASA-N OC[C@H]1O[C@@H](SC(=NOS(=O)(=O)O)Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate 425.05 656568 BXGC0051198 Daturalactone 4 C28H38O6 HMAKYIOVUKVWAW-KIEDGMJVSA-N C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)[C@@H]1OC(=O)[C@@]2([C@@](C1)(C)O2)C InChI=1S/C28H38O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-22,31H,8-13H2,1-5H3/t14-,15+,16-,17-,18+,20-,21-,22-,24+,25-,26-,27+,28-/m0/s1 470.27 21672218 BXGC0051199 Rhodomyrtosone C C41H54O8 HBDHPJPEHQRJMY-FGZHOGPDSA-N CC(C[C@@H]1c2c3OC4=C([C@@H](c3c(c(c2OC2=C1C(=O)C(C)(C)C(=O)C2(C)C)C(=O)CC(C)C)O)CC(C)C)C(=O)C(C(=O)C4(C)C)(C)C)C InChI=1S/C41H54O8/c1-18(2)15-21-24-29(43)28(23(42)17-20(5)6)31-25(30(24)48-34-26(21)32(44)38(7,8)36(46)40(34,11)12)22(16-19(3)4)27-33(45)39(9,10)37(47)41(13,14)35(27)49-31/h18-22,43H,15-17H2,1-14H3/t21-,22-/m1/s1 674.38 132487859 BXGC0051200 9-Oxonerolidol C15H24O2 NYBCPVODSGRKRC-XETPBLJFSA-N C=C[C@](CC/C=C(/CC(=O)C=C(C)C)\C)(O)C InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,17H,1,7,9,11H2,2-5H3/b13-8+/t15-/m1/s1 (6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one 236.18 73331190 BXGC0051201 indospicine C7H15N3O2 SILQDLDAWPQMEL-YFKPBYRVSA-N NC(=N)CCCC[C@@H](C(=O)O)N InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/t5-/m0/s1 (2S)-2,7-diamino-7-iminoheptanoic acid 173.12 108010 BXGC0051202 Premnaionoside C24H40O12 YABRKIPLNHWVOR-ZJHFFEMUSA-N OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@]23O[C@]3(C)C[C@H](CC2(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C24H40O12/c1-12(5-6-24-21(2,3)7-13(27)8-22(24,4)36-24)33-19-17(16(29)15(28)14(9-25)34-19)35-20-18(30)23(31,10-26)11-32-20/h5-6,12-20,25-31H,7-11H2,1-4H3/b6-5+/t12-,13+,14-,15-,16+,17-,18+,19-,20+,22-,23-,24+/m1/s1 (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[(E,2R)-4-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]but-3-en-2-yl]oxyoxane-3,4-diol 520.25 10768299 BXGC0051203 2,5-Dideoxy-2,5-Imino-D-Mannitol C6H13NO4 PFYHYHZGDNWFIF-KVTDHHQDSA-N OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol 163.08 124702 DQQ 50031481 CHEMBL312653 BXGC0051204 2-Deethoxy-2beta-methoxyphantomolin C20H24O6 CSIBMGLPBAXXSG-MKOUKINSSA-N CO[C@]12/C=C(/C)\C[C@@H]([C@@H]3[C@@H]([C@@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C InChI=1S/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h8-9,14-17H,1,5,7H2,2-4,6H3/b11-8-/t14-,15+,16-,17-,20-/m0/s1 360.16 73354392 CHEMBL2368404 BXGC0051205 Taxagifine C37H44O13 FQCUWQFKTUBVLA-PGBLWRDZSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]1([C@@]3([C@H]([C@H]2OC(=O)C)CC(=O)[C@@]1(C)OC3)C)O InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28-,30-,31+,32-,33-,3 696.28 44316472 CHEMBL405007 BXGC0051206 oleanderic acid C30H48O4 WMHFQGOQPCAZEI-XOVAVQBPSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@](C)(O)C=C1)C(=O)O)C)C InChI=1S/C30H48O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h15,17-23,31,34H,8-14,16H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29-,30-/m1/s1 (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydropicene-4a-carboxylic acid 472.36 11442846 BXGC0051207 n.a C22H22O10 NUFNGCDVYZKSKE-HOHGHBTGSA-N COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3/t9-,16-,18+,19+,22-/m0/s1 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 446.12 53317405 CHEMBL1642201 BXGC0051208 Taiwaniaquinone C21H28O4 VTLCOGFYOXOPRS-VTOVKPRRSA-N COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC([C@@H]1[C@H]2C=O)(C)C InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-12,19H,7-9H2,1-6H3/t12-,19-,21+/m0/s1 (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde 344.2 11290884 CHEMBL1088627 BXGC0051209 Turpinionoside C C19H36O8 FJDMZCATSFTJNM-UYQFIUQTSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]([C@H]([C@@H]2C)CC[C@H](O)C)(C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H36O8/c1-10(22)4-5-12-11(2)13(6-7-19(12,3)9-21)26-18-17(25)16(24)15(23)14(8-20)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12+,13-,14-,15-,16+,17-,18-,19-/m1/s1 (2R,3R,4S,5S,6R)-2-[(1R,2S,3S,4S)-3-[(3R)-3-hydroxybutyl]-4-(hydroxymethyl)-2,4-dimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 392.24 101165166 BXGC0051210 Lespecyrtin E4 C30H32O5 MYOQMGSQVOTIII-LVXARBLLSA-N CC(=CCc1c2O[C@@H]3[C@H](c2c2c(c1O)OC(C=C2)(C)C)COc1c3cc2C=CC(Oc2c1)(C)C)C InChI=1S/C30H32O5/c1-16(2)7-8-19-25(31)28-18(10-12-30(5,6)35-28)24-21-15-32-23-14-22-17(9-11-29(3,4)34-22)13-20(23)26(21)33-27(19)24/h7,9-14,21,26,31H,8,15H2,1-6H3/t21-,26-/m0/s1 472.22 25208756 CHEMBL557492 BXGC0051211 n.a C19H17NO3 QXVPLNAYAMNALQ-RJKTVVPHSA-N COc1ccc2c(c1)/C=N/C=C\c1c(C(=O)C2)ccc(c1)OC InChI=1S/C19H17NO3/c1-22-16-4-3-13-11-19(21)18-6-5-17(23-2)9-14(18)7-8-20-12-15(13)10-16/h3-10,12H,11H2,1-2H3/b8-7-,20-12+ 307.12 CHEMBL465373 BXGC0051212 J3.634.716C C51H86O15 OHMFSKZMPVONKQ-MXLTXSKCSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C51H86O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5,7,11-14,17-20,39-41,44-52,55-60H,3-4, 938.6 132506182 BXGC0051213 1,3,5-Cadinatriene-3,8-diol C15H22O2 RKVZRTDMSVXBGL-ZWZTZDBGSA-N CC([C@@H]1[C@H](O)C[C@H](c2c1cc(C)c(c2)O)C)C InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,7-9,14-17H,6H2,1-4H3/t9-,14-,15+/m1/s1 (1S,2R,4R)-4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalene-2,6-diol 234.16 91885240 BXGC0051214 Shogasulfonic acid B C20H24O8S YHSDFQBXPYLYMP-UHFFFAOYSA-N COc1cc(CCC(=O)CC(S(=O)(=O)O)CCc2ccc(c(c2)O)O)ccc1O InChI=1S/C20H24O8S/c1-28-20-11-14(5-9-18(20)23)2-6-15(21)12-16(29(25,26)27)7-3-13-4-8-17(22)19(24)10-13/h4-5,8-11,16,22-24H,2-3,6-7,12H2,1H3,(H,25,26,27) 1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxoheptane-3-sulfonic acid 424.12 101232216 BXGC0051215 Mallorepanin C34H26O22 QLLMARJXKLXEEY-LXPSXXTQSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-17(40)6-11-20(26(28)46)19-10(5-16(39)23(43)25(19)45)32(50)52-7-18-24(44)29(55-33(11)51)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,24,27,29,34-47H,7H2/t18-,24-,27-,29+,34+/m1/s1 786.09 11479809 CHEMBL2289445 BXGC0051216 flavesone C14H20O4 ZEOCEPNBYPGWGS-UHFFFAOYSA-N CC(C(=O)C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)C InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione 252.14 15800949 BXGC0051217 isolupalbigenin C25H26O5 FXJPTJQFJYNFKC-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2CC=C(C)C)O)C InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-25-18(9-6-15(3)4)21(27)12-22(28)23(25)24(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one 406.18 26238934 CHEMBL461061 BXGC0051218 Hop-16-ene C30H50 CFXLJOUEZZQVSK-XIHUCVDXSA-N CC([C@H]1CC[C@]2(C1=CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C InChI=1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h13,20-21,23-25H,9-12,14-19H2,1-8H3/t21-,23+,24-,25-,27+,28+,29-,30-/m1/s1 (3R,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysene 410.39 14564459 BXGC0051219 1,3,5,5-Tetramethyl-1,3-cyclohexadiene C10H16 SZHAWDAGEJWQJK-UHFFFAOYSA-N CC1=CC(=CC(C1)(C)C)C InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5-6H,7H2,1-4H3 1,3,5,5-tetramethylcyclohexa-1,3-diene 136.13 78453 BXGC0051220 p-menth-1-ene C10H18 FAMJUFMHYAFYNU-SNVBAGLBSA-N CC1=CC[C@H](CC1)C(C)C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3/t10-/m1/s1 (4S)-1-methyl-4-propan-2-ylcyclohexene 138.14 11815433 BXGC0051221 n.a C30H48O3 CYHOTEDWAOHQLA-RLYQOGSHSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)CC/C=C(\C(=O)O)/C InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1 456.36 BXGC0051222 Calendulaglycoside A 6'-butyl ester C58H94O24 MSZGEPBXRLRWRI-LYSUEEDTSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@ InChI=1S/C58H94O24/c1-9-10-21-74-47(72)45-43(71)44(79-48-40(68)37(65)34(62)28(23-59)75-48)46(81-49-41(69)38(66)35(63)29(24-60)76-49)51(80-45)78-33-14-15-55(6)31(54(33,4)5)13-16-57(8)32(55)12-11-26-27-22-53(2,3)17-19-58(27,20-18-56(26,57)7)52(73)82-50-42(7 butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S, 1174.61 16099398 CHEMBL498944 BXGC0051223 n.a C22H29NO BAJWHHVEJZLQNO-IZSGYEDXSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]23C1=CC[C@@H]3[C@@H](N(C2)C)C)C InChI=1S/C22H29NO/c1-14-18-6-7-20-17-5-4-15-12-16(24)8-10-21(15,2)19(17)9-11-22(18,20)13-23(14)3/h7-8,10,12,14,17-19H,4-6,9,11,13H2,1-3H3/t14-,17+,18+,19-,21-,22-/m0/s1 323.22 BXGC0051224 Michelenolide C16H22O3 DOPWOEIWAGLSNY-KQXJLNRXSA-N O=C1C[C@H]2[C@@H](C1=C)CC[C@@]1(C)O[C@@H]1CC[C@@]1([C@@H]2O1)C InChI=1S/C16H22O3/c1-9-10-4-6-15(2)13(18-15)5-7-16(3)14(19-16)11(10)8-12(9)17/h10-11,13-14H,1,4-8H2,2-3H3/t10-,11+,13-,14-,15-,16-/m1/s1 262.16 44566928 CHEMBL460974 BXGC0051225 n.a C26H36O11 GEDHAYKSNRLYHH-NZUMPJALSA-N OCCCc1ccc(c(c1)OC)O[C@@H](Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO InChI=1S/C26H36O11/c1-33-20-11-15(4-3-9-27)5-7-18(20)35-17(13-28)10-16-6-8-19(21(12-16)34-2)36-26-25(32)24(31)23(30)22(14-29)37-26/h5-8,11-12,17,22-32H,3-4,9-10,13-14H2,1-2H3/t17-,22+,23+,24-,25+,26+/m0/s1 524.23 BXGC0051226 Betulinic Acid 3Beta-Cis-Caffeate C39H54O6 MNUNUJQYFJZRHQ-MDQHOGMVSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)/C=C\c1ccc(c(c1)O)O InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9-/t25-,26+,29-,30+, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 618.39 46881898 CHEMBL1077310 BXGC0051227 Agallochin O C21H32O3 GIIJNOYZQLEMIA-SBPISWGASA-N COC(=O)CC[C@]1(C)[C@H](CC[C@@]23[C@H]1CC[C@@H](C3)C(=C2)CO)C(=C)C InChI=1S/C21H32O3/c1-14(2)17-7-10-21-11-15(16(12-21)13-22)5-6-18(21)20(17,3)9-8-19(23)24-4/h12,15,17-18,22H,1,5-11,13H2,2-4H3/t15-,17+,18-,20+,21-/m0/s1 332.24 5316692 BXGC0051228 5-(2-hydroxyethyl)-2-methoxyphenol C9H12O3 PPUFZEKAOXNVLU-UHFFFAOYSA-N OCCc1ccc(c(c1)O)OC InChI=1S/C9H12O3/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,10-11H,4-5H2,1H3 5-(2-hydroxyethyl)-2-methoxyphenol 168.08 10034991 CHEMBL4063982 BXGC0051229 ETHYL 9-OXONONANOATE C11H20O3 RVICDIQCDUVBFK-UHFFFAOYSA-N O=CCCCCCCCC(=O)OCC InChI=1S/C11H20O3/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h10H,2-9H2,1H3 ethyl 9-oxononanoate 200.14 18915 BXGC0051230 n.a C30H26O13 MBMFVVJRZMJLSK-YMIJDRNOSA-N O=C(C=Cc1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H26O13/c31-16-5-3-15(4-6-16)22-12-21(35)26-20(34)10-17(11-23(26)42-22)41-30-29(39)28(38)27(37)24(43-30)13-40-25(36)8-2-14-1-7-18(32)19(33)9-14/h1-12,24,27-34,37-39H,13H2/t24-,27-,28+,29-,30-/m1/s1 594.14 BXGC0051231 Caulerpin C24H18N2O4 PVWALMHWUOWPPA-HCOJNGAVSA-N COC(=O)c1cc2c([nH]c3c2cccc3)c(cc2c1[nH]c1c2cccc1)C(=O)OC InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11-,16-12-,17-11+,18-12+,21-17-,22-18- 398.13 50184688 CHEMBL377236 BXGC0051232 Picrasin G C21H28O7 WUGDTWXOAUNOCM-KQLOLYJTSA-N COC1=C(C)[C@]2([C@]3(C(C1=O)[C@]1(C)C(C[C@H]3OC(=O)C2)C(C)CC(C1=O)O)C)O InChI=1S/C21H28O7/c1-9-6-12(22)18(25)19(3)11(9)7-13-20(4)17(19)15(24)16(27-5)10(2)21(20,26)8-14(23)28-13/h9,11-13,17,22,26H,6-8H2,1-5H3/t9?,11?,12?,13-,17?,19+,20-,21-/m1/s1 392.18 5320570 BXGC0051233 stigmasta-5,22-dien-3-ol C29H48O HCXVJBMSMIARIN-BWRKXDIJSA-N CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/t20-,21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 53870683 BXGC0051234 Tricornine C27H43NO8 STJQAAPRZLERIZ-VEUWJJFUSA-N CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42C([C@@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)C InChI=1S/C27H43NO8/c1-7-28-12-24(13-36-14(2)29)9-8-18(33-4)26-16-10-15-17(32-3)11-25(30,19(16)20(15)34-5)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1 509.3 441763 BXGC0051235 Phyllanthin C24H34O6 KFLQGJQSLUYUBF-PMACEKPBSA-N COC[C@@H]([C@@H](Cc1ccc(c(c1)OC)OC)COC)Cc1ccc(c(c1)OC)OC InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m0/s1 4-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene 418.24 9953821 50292477 CHEMBL453568 BXGC0051236 Polacandrin C30H52O5 ZDMWPLUKUXQVLI-QXTFULOPSA-N O[C@@H]1C[C@@H]2[C@@]3(C)[C@H](O)C[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C)(C)C)O InChI=1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20-,21+,22+,23-,24-,27+,28+,29-,30-/m0/s1 492.38 44584607 CHEMBL473055 BXGC0051237 n.a C14H10N2O3 MVSOAERXXISLLC-UHFFFAOYSA-N Oc1ccc2c(c1)n1C(=O)CCc3c1c2ccn3=O InChI=1S/C14H10N2O3/c17-8-1-2-9-10-5-6-15(19)11-3-4-13(18)16(14(10)11)12(9)7-8/h1-2,5-7,17H,3-4H2 254.07 BXGC0051238 n.a C23H34O4 QEXYQFNWOZZMND-GSCGJKORSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@H]1C2=C[C@H]([C@](C1)(C)C=C)OC(=O)C)C InChI=1S/C23H34O4/c1-7-21(3)14-16-9-10-18-22(4,17(16)13-19(21)27-15(2)24)11-8-12-23(18,5)20(25)26-6/h7,13,16,18-19H,1,8-12,14H2,2-6H3/t16-,18-,19+,21+,22-,23+/m0/s1 374.25 BXGC0051239 n.a C34H53ClN6O12S DZCMECJEYSAXKP-WUFRKYNISA-N Cl[C@@H]1CC[C@H]2[C@@H](C1)N([C@@H](C2)C(=NCCCCNC(=N)N)O)C(=O)[C@H]([C@@H](C(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)N=C([C@@H](OS(=O)(=O)O)Cc1ccccc1)O InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)( 804.31 BXGC0051240 2-Methyl-3-(3-methyl-but-2-enyl)-2-(4-methyl-pent-3-enyl)-oxetane C15H26O AWNPSYCZIWLZRX-UHFFFAOYSA-N CC(=CCCC1(C)OCC1CC=C(C)C)C InChI=1S/C15H26O/c1-12(2)7-6-10-15(5)14(11-16-15)9-8-13(3)4/h7-8,14H,6,9-11H2,1-5H3 2-methyl-3-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)oxetane 222.2 550119 BXGC0051241 n.a C31H48O5 KLJIPVGWAKFUJT-UMJAWZGYSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@](C1)(O)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C31H48O5/c1-25(2)20-9-12-30(7)23(28(20,5)11-10-22(25)33)19(32)17-21-29(30,6)16-15-27(4)14-13-26(3,24(34)36-8)18-31(21,27)35/h17,20,22-23,33,35H,9-16,18H2,1-8H3/t20-,22-,23+,26-,27+,28-,29+,30+,31-/m0/s1 500.35 BXGC0051242 3,3',5,5',6-Pentabromo-2'-hydroxy-2-methoxydiphenyl ether C13H7Br5O3 JEYHKMBYURRIOJ-UHFFFAOYSA-N COc1c(Br)cc(c(c1Oc1cc(Br)cc(c1O)Br)Br)Br InChI=1S/C13H7Br5O3/c1-20-12-8(17)4-6(15)10(18)13(12)21-9-3-5(14)2-7(16)11(9)19/h2-4,19H,1H3 2,4-dibromo-6-(2,3,5-tribromo-6-methoxyphenoxy)phenol 605.63 16115953 CHEMBL268183 BXGC0051243 n.a C17H18O5 QLCCQRBUPHVRDT-ZPZWRKOSSA-N CC(=O)O[C@H]1/C(=C/CCC2=C[C@@H](c3c1occ3C)OC2=O)/C InChI=1S/C17H18O5/c1-9-5-4-6-12-7-13(22-17(12)19)14-10(2)8-20-16(14)15(9)21-11(3)18/h5,7-8,13,15H,4,6H2,1-3H3/b9-5+/t13-,15-/m0/s1 302.12 BXGC0051244 n.a C53H64O29 PCSSAXAXMOBEOT-COBOCCEUSA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)COC(=O)C)O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@H]2OC(=O)c2ccccc2)O)CO)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C53H64O29/c1-24(57)72-22-35-45(77-37(61)16-12-26-10-14-29(59)31(18-26)71-3)46(78-50-43(67)41(65)38(62)32(19-54)74-50)47(79-51-44(68)42(66)39(63)33(20-55)75-51)52(76-35)82-53(23-73-36(60)15-11-25-9-13-28(58)30(17-25)70-2)48(40(64)34(21-56)81-53)80 1164.35 BXGC0051245 Deacetoxyechinodol C30H48O2 WDLMGZJEGNRESH-IVDXOJBHSA-N CC(=C[C@H]1C[C@@H](C)[C@H]2[C@H](O1)C[C@@]1([C@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H48O2/c1-18(2)15-20-16-19(3)26-23(32-20)17-30(8)22-9-10-24-27(4,5)25(31)12-13-28(24,6)21(22)11-14-29(26,30)7/h15,19-20,23-26,31H,9-14,16-17H2,1-8H3/t19-,20+,23-,24+,25+,26+,28-,29-,30+/m1/s1 440.37 101306796 BXGC0051246 Methyl 2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoate C14H18O4 CQZKPZSAZXFNFO-UHFFFAOYSA-N COC(=O)c1c(C)cc(c(c1O)CC=C(C)C)O InChI=1S/C14H18O4/c1-8(2)5-6-10-11(15)7-9(3)12(13(10)16)14(17)18-4/h5,7,15-16H,6H2,1-4H3 methyl 2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoate 250.12 11161026 BXGC0051247 Bakkenolide D C21H28O6S LWHLMCCRIWZBQO-PDSBHGERSA-N CS/C=C\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](OC(=O)C)[C@]1(C2)C(=O)OCC1=C)C)C InChI=1S/C21H28O6S/c1-12-6-7-15(27-16(23)8-9-28-5)17-18(26-14(3)22)21(11-20(12,17)4)13(2)10-25-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8-/t12-,15-,17+,18+,20+,21+/m0/s1 [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-3-methylsulfanylprop-2-enoate 408.16 12299954 BXGC0051248 n.a C27H26O7 QDTMSPUGALRFKA-CCLHPLFOSA-N COc1cc2OC[C@H]([C@H](c2c2c1c1ccc(cc1CC2)O)OC(=O)C)c1ccc(c(c1)OC)O InChI=1S/C27H26O7/c1-14(28)34-27-20(16-5-9-21(30)22(11-16)31-2)13-33-24-12-23(32-3)25-18-8-6-17(29)10-15(18)4-7-19(25)26(24)27/h5-6,8-12,20,27,29-30H,4,7,13H2,1-3H3/t20-,27+/m0/s1 462.17 BXGC0051249 (1R,5S)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hex-3-en-2-one C10H14O LTTVJAQLCIHAFV-UHFFFAOYSA-N CC1=CC(=O)C2(C1C2)C(C)C InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one 150.1 91195 BXGC0051250 n.a C24H36O9 XOUUZSVTQKJJSX-IHIZVTIOSA-N O=CCC[C@@]([C@H]1CCC(=CC1)C)(O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C InChI=1S/C24H36O9/c1-14-8-10-19(11-9-14)24(6,12-7-13-25)33-23-22(32-18(5)28)21(31-17(4)27)20(15(2)29-23)30-16(3)26/h8,13,15,19-23H,7,9-12H2,1-6H3/t15-,19-,20+,21+,22-,23+,24+/m1/s1 468.24 BXGC0051251 n.a C15H25BrO DDROGZIGNULDJY-UMVBOHGHSA-N C=C[C@](CC[C@@H]1C(=C)CC[C@H](C1(C)C)Br)(O)C InChI=1S/C15H25BrO/c1-6-15(5,17)10-9-12-11(2)7-8-13(16)14(12,3)4/h6,12-13,17H,1-2,7-10H2,3-5H3/t12-,13-,15-/m1/s1 300.11 BXGC0051252 n.a C30H38O15 ZMYQRHSOVRDQDL-UNCYNJIFSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30+/m0/s 638.22 BXGC0051253 MAGNOFLORINE IODIDE C20H23NO4.HI ODRHNGNRVVELAJ-ZOWNYOTGSA-N COc1cc2CC[N+]([C@@H]3c2c(c1[O-])c1c(C3)ccc(c1O)OC)(C)C.I InChI=1S/C20H23NO4.HI/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18;/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23);1H/t13-;/m0./s1 (6aS)-11-hydroxy-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1-olate;hydroiodide 341.16 6451920 CHEMBL494052 BXGC0051254 Hyperbrasilol A C33H44O8 LFBYSGASIGKWKO-UHFFFAOYSA-N CC(C(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c(C(=O)C(C)C)c(c2c1OC(C)(C)C1C2CC(C1)(C)C)O)C InChI=1S/C33H44O8/c1-14(2)23(34)21-25(36)16(11-17-26(37)22(24(35)15(3)4)30(40)32(7,8)29(17)39)28-20(27(21)38)18-12-31(5,6)13-19(18)33(9,10)41-28/h14-15,18-19,36-39H,11-13H2,1-10H3 4-[[7,9-dihydroxy-2,2,4,4-tetramethyl-8-(2-methylpropanoyl)-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 568.3 10370755 BXGC0051255 Magnoloside A C29H36O15 QLZWUGOYBODRLF-QQLYGORSSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H36O15/c1-13-22(36)24(38)25(39)28(41-13)44-27-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1 [(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 21629882 BXGC0051256 tembetarine C20H25NO4 ABSDACFLIMOXJY-INIZCTEOSA-O COc1ccc(cc1O)C[C@H]1c2cc(O)c(cc2CC[N+]1(C)C)OC InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1 (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol 344.19 167718 BXGC0051257 Asimilobine C17H17NO2 NBDNEUOVIJYCGZ-ZDUSSCGKSA-N COc1c(O)cc2c3c1c1ccccc1C[C@@H]3NCC2 InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m0/s1 (6aS)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol 267.13 25774982 CHEMBL389271 BXGC0051258 n.a C15H26O2 FPSDOHYYKFXKFR-ATGSNQNLSA-N CC(=CCC[C@@H]([C@H]1C[C@H](O)C(=C[C@@H]1O)C)C)C InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3/t11-,13+,14-,15-/m0/s1 238.19 BXGC0051259 (3aalpha,4beta,4abeta,7abeta,8beta)-3a,4,4a,5,6,7,7a,8-Octahydro-4-hydroxy-6,6,8-trimethylazuleno[5,6-c]furan-1(3H)-one C15H22O3 WAZRIBIDVKNFFE-ODSNKANHSA-N C[C@H]1C=C2C(=O)OC[C@H]2[C@H]([C@H]2[C@@H]1CC(C2)(C)C)O InChI=1S/C15H22O3/c1-8-4-9-12(7-18-14(9)17)13(16)11-6-15(2,3)5-10(8)11/h4,8,10-13,16H,5-7H2,1-3H3/t8-,10+,11+,12+,13-/m0/s1 (5R,5aR,8aR,9S,9aS)-9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]furan-3-one 250.16 14109864 BXGC0051260 14,15-dihydrosiphonodiol C23H26O2 CXKNSXTVPUUYQM-GYLQWBMOSA-N C#C/C=C\CCCCCCC#CC#CCCCC#CC#C[C@H](CO)O InChI=1S/C23H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24/h1,3-4,23-25H,5-10,15-17,22H2/b4-3-/t23-/m1/s1 (Z,2R)-tricos-20-en-3,5,10,12,22-pentayne-1,2-diol 334.19 23425929 BXGC0051261 5-((4-(4-(diethylamino)butyl)-1-piperidinyl)acetyl)-10,11-dihydrobenzo(b,e)(1,4)diazepine-11-one C14H26O4 RDOFJDLLWVCMRU-UHFFFAOYSA-N CC(COC(=O)CCCCC(=O)OCC(C)C)C InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3 bis(2-methylpropyl) hexanedioate 258.18 8831 CHEMBL3184260 BXGC0051262 Prenylcandidusin C C26H26O6 HWBQSNYBSJLMIS-UHFFFAOYSA-N COc1cc2oc3c(c2cc1O)c(OC)cc(c3OC)c1ccc(c(c1)CC=C(C)C)O InChI=1S/C26H26O6/c1-14(2)6-7-16-10-15(8-9-19(16)27)17-12-23(30-4)24-18-11-20(28)22(29-3)13-21(18)32-26(24)25(17)31-5/h6,8-13,27-28H,7H2,1-5H3 7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6,9-trimethoxydibenzofuran-2-ol 434.17 53354807 CHEMBL1795463 BXGC0051263 Daturametelin A C34H48O9 BUUVUQOPURMCQD-FGUMGCADSA-N OC[C@H]1O[C@@H](OCC2=C(C)CC(OC2=O)[C@H](C2CCC3[C@]2(C)CCC2C3CC=C3[C@]2(C)C(=O)C=CC3)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C34H48O9/c1-17-14-25(42-31(40)21(17)16-41-32-30(39)29(38)28(37)26(15-35)43-32)18(2)22-10-11-23-20-9-8-19-6-5-7-27(36)34(19,4)24(20)12-13-33(22,23)3/h5,7-8,18,20,22-26,28-30,32,35,37-39H,6,9-16H2,1-4H3/t18-,20?,22?,23?,24?,25?,26+,28-,29-,30+,32+, 2-[(1S)-1-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one 600.33 6325018 BXGC0051264 N-Methyltetrahydrocytisine C12H20N2O ONDDMIQCYQALKD-UHFFFAOYSA-N CN1CC2CC(C1)C1N(C2)C(=O)CCC1 InChI=1S/C12H20N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h9-11H,2-8H2,1H3 208.16 565989 BXGC0051265 (R)-Octan-2-ol C8H18O SJWFXCIHNDVPSH-MRVPVSSYSA-N CCCCCC[C@H](O)C InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1 (2R)-octan-2-ol 130.14 80080 BXGC0051266 n.a C29H46O5 ASOJSYCLDMSCAP-AAPHDBCPSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2CC(=O)[C@]2([C@H]1C[C@H](OC(=O)C)[C@@H]1[C@@H]2CO[C@]1(C)O)C)C)C InChI=1S/C29H46O5/c1-8-25(3)11-9-12-26(4)20(25)10-13-27(5)21(26)15-23(31)28(6)18-16-33-29(7,32)24(18)19(14-22(27)28)34-17(2)30/h18-22,24,32H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,24-,25-,26-,27+,28+,29-/m0/s1 474.33 BXGC0051267 n.a C46H66O7 MUCOHWBULSBLLZ-WGTZRSILSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/[C@@H](C(O)(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)\C)\C InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28- 730.48 BXGC0051268 n.a C17H16O3 DNLNYCCHXAULQA-BMLIUANNSA-N C[C@H]1CO[C@]2(C1)OC(=O)c1c2ccc2c1cccc2C InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17-/m1/s1 268.11 13965477 BXGC0051269 n.a C27H32O6 ZOMRETXXEMAKTL-OTMWDVAISA-N O=C1C=C2C(=C[C@H]3[C@H]([C@H]2C)[C@@H](O)[C@H]([C@@]2([C@]3(C)CCCC2(C)C)O)OC(=O)c2ccccc2)O1 InChI=1S/C27H32O6/c1-15-17-13-20(28)32-19(17)14-18-21(15)22(29)23(33-24(30)16-9-6-5-7-10-16)27(31)25(2,3)11-8-12-26(18,27)4/h5-7,9-10,13-15,18,21-23,29,31H,8,11-12H2,1-4H3/t15-,18-,21-,22+,23+,26+,27+/m0/s1 452.22 BXGC0051270 Sideroxylonal B C26H28O10 PHQDMQGEKNBIPF-GKZOTJLQSA-N O=Cc1c2O[C@H]([C@H]([C@@H](c2c(c(c1O)C=O)O)CC(C)C)C(C)C)c1c(O)c(C=O)c(c(c1O)C=O)O InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17-,26+/m0/s1 (2R,3S,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde 500.17 9848832 50241600 CHEMBL509880 BXGC0051271 maltose C12H22O11 GUBGYTABKSRVRQ-ASMJPISFSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 342.12 439341 MAL BXGC0051272 n.a C16H23Cl6NO4 HEECAFWSCHGCSA-GUBZILKMSA-N COC(=O)C(C(=O)[C@H](C[C@@H](C(Cl)(Cl)Cl)C)N=C(C[C@@H](C(Cl)(Cl)Cl)C)O)(C)C InChI=1S/C16H23Cl6NO4/c1-8(15(17,18)19)6-10(12(25)14(3,4)13(26)27-5)23-11(24)7-9(2)16(20,21)22/h8-10H,6-7H2,1-5H3,(H,23,24)/t8-,9-,10-/m0/s1 502.98 BXGC0051273 n.a C13H10O2S MZCFHXFKOQBSQU-LLVKDONJSA-N CC#CC#Cc1ccc(s1)C#C[C@H](CO)O InChI=1S/C13H10O2S/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3/t11-/m1/s1 230.04 BXGC0051274 11beta,13-Dihydrolactucin C15H18O5 ZHZZKRDEPZMPLJ-URUFXOQFSA-N OCC1=CC(=O)C2=C(C)C[C@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)O InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9+,12+,13-,14-/m0/s1 (3S,3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione 278.12 102533069 BXGC0051275 Norcaesalpinin B C23H30O7 MPFACQITBMQUJJ-PQIIFOIOSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=O)[C@@H]1CC2)O)(C)C InChI=1S/C23H30O7/c1-12(24)29-18-11-19(30-13(2)25)22(5)16-10-17-15(7-9-28-17)20(26)14(16)6-8-23(22,27)21(18,3)4/h7,9,14,16,18-19,27H,6,8,10-11H2,1-5H3/t14-,16+,18-,19+,22+,23-/m1/s1 [(1S,3R,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate 418.2 10895033 CHEMBL464366 BXGC0051276 Nuciferine C19H21NO3 UPZUXWDNFBPUNP-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1OC)c1cc(O)ccc1C3)C InChI=1S/C19H21NO3/c1-20-7-6-12-9-16(22-2)19(23-3)18-14-10-13(21)5-4-11(14)8-15(20)17(12)18/h4-5,9-10,15,21H,6-8H2,1-3H3 1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10-ol 311.15 3380329 BXGC0051277 Sarcocrassocolide B C22H30O6 CVGWYDBQFQBYKB-PUSMEUJESA-N CC(=O)O[C@H]1/C(=C/CCC(=C)[C@H]2O[C@]([C@H](C[C@H]3[C@H]1OC(=O)C3=C)O)(C)CC2)/C InChI=1S/C22H30O6/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(25)27-20)11-18(24)22(5)10-9-17(12)28-22/h8,16-20,24H,1,3,6-7,9-11H2,2,4-5H3/b13-8+/t16-,17+,18+,19+,20-,22-/m1/s1 390.2 70696020 CHEMBL2021475 BXGC0051278 Baenzigeride A C20H22O6 WDTUOLYNVPVKAD-OXPMVUBLSA-N O=C1O[C@@H](C[C@@]2(C1=CC[C@@]1([C@H]2C[C@@H]2[C@]1(O)C(=O)OC2)C)C)c1cocc1 InChI=1S/C20H22O6/c1-18-8-14(11-4-6-24-9-11)26-16(21)13(18)3-5-19(2)15(18)7-12-10-25-17(22)20(12,19)23/h3-4,6,9,12,14-15,23H,5,7-8,10H2,1-2H3/t12-,14-,15-,18+,19+,20-/m0/s1 358.14 15489041 BXGC0051279 n.a C30H46O8 VPUNMTHWNSJUOG-RJHIURMFSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21-,22+,24+,25-,26+,27+,28+,29-,30+/m1/s1 534.32 BXGC0051280 n.a C54H92O22 ZEHLVDXLPKETHL-YGLACBPZSA-N OC/C(=C/CC[C@@]([C@@H]1CC[C@@]2([C@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C)(O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H] InChI=1S/C54H92O22/c1-23(20-55)11-10-15-54(9,76-49-45(68)41(64)37(60)29(74-49)22-70-47-43(66)39(62)35(58)25(3)72-47)26-12-17-53(8)33(26)27(56)19-31-51(6)16-14-32(50(4,5)30(51)13-18-52(31,53)7)75-48-44(67)40(63)36(59)28(73-48)21-69-46-42(65)38(61)34(57)24( 1092.61 BXGC0051281 22-Dehydroclerosterol C29H46O ZTJFINKUHDHOSM-KEJCWXRGSA-N CC[C@H](C(=C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,20-21,23-27,30H,2,7,11-18H2,1,3-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 410.35 15608667 BXGC0051282 (+)-2-N-Methylfangchinoline C38H42N2O6 WMLUIAYRBBKAJC-ZSXSBBPPSA-O COc1cc2CC[N+]([C@@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN(C2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)(C)C InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)42-4)18-30-36-26(14-16-40(30,2)3)21-35(44-6)37(41)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+1/t29?,30-/m0/s1 623.31 5319655 BXGC0051283 n.a C25H28O6 HOLYNHAIWBPTJB-MHWRWJLKSA-N C/C(=C\CCC(=C)C(=O)C)/C(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C InChI=1S/C25H28O6/c1-15(17(3)26)9-8-10-16(2)24(30)31-14-25(4,5)13-20-21(27)18-11-6-7-12-19(18)22(28)23(20)29/h6-7,10-12,29H,1,8-9,13-14H2,2-5H3/b16-10+ 424.19 BXGC0051284 Oliganthin A C28H30O7 PBHSSDRLJOYTHW-UHFFFAOYSA-N CC(=CCC1(CC=C(C)C)C(=O)C(=C(c2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)O)O)C InChI=1S/C28H30O7/c1-14(2)7-11-28(12-8-15(3)4)20-22(30)19-18(34-25(20)23(31)24(32)26(28)33)13-17-16(21(19)29)9-10-27(5,6)35-17/h7-10,13,29,31-32H,11-12H2,1-6H3 478.2 135981986 CHEMBL2013054 BXGC0051285 6S,9S-Roseoside C19H30O8 SWYRVCGNMNAFEK-PUVRWCMWSA-N OC[C@H]1O[C@@H](O[C@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1 (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 386.19 10317980 CHEMBL444196 BXGC0051286 deapi-platycodin D C52H84O24 HCKUIVZXCXTBEH-PSRBGVDOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H InChI=1S/C52H84O24/c1-21-39(73-42-36(65)31(60)25(57)17-69-42)35(64)38(67)43(71-21)74-40-32(61)26(58)18-70-45(40)76-46(68)52-12-11-47(2,3)13-23(52)22-7-8-28-48(4)14-24(56)41(75-44-37(66)34(63)33(62)27(16-53)72-44)51(19-54,20-55)29(48)9-10-49(28,5)50(22,6)1 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2 1092.54 70698266 BXGC0051287 Hedycaryol C15H26O SDMLCXJKAYFHQM-MKJLVJGCSA-N C/C/1=C\CC/C(=C/C[C@@H](CC1)C(O)(C)C)/C InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6+,13-9+/t14-/m1/s1 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol 222.2 10998630 BXGC0051288 palustradienal C20H30O MDWQSNIQXHNTCK-SLFFLAALSA-N O=C[C@]1(C)CCC[C@]2([C@H]1CCC1=C2CCC(=C1)C(C)C)C InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3/t18-,19-,20+/m0/s1 (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde 286.23 14241163 BXGC0051289 Friedelin C30H50O OFMXGFHWLZPCFL-WYMFYQBMSA-N O=C1CC[C@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23-,24-,26+,27+,28-,29+,30-/m0/s1 (4R,4aS,6aS,6aS,6bR,8aR,12aS,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 426.39 11870449 BXGC0051290 Forsythiaside C29H36O15 DTOUWTJYUCZJQD-UJERWXFOSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 5281773 50269517 CHEMBL504363 BXGC0051291 Drymaritin C15H10N2O2 ARKHSSXCCQCKAF-UHFFFAOYSA-N COc1cn2c3ccccc3c3c2c(c1=O)ncc3 InChI=1S/C15H10N2O2/c1-19-12-8-17-11-5-3-2-4-9(11)10-6-7-16-13(14(10)17)15(12)18/h2-8H,1H3 250.07 3012902 CHEMBL517641 BXGC0051292 Gypenoside XLVII C53H90O22 WIAADPBOLHIACB-RXDBHHMVSA-N OC[C@H]1O[C@@H](OC2CCC3C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H90O22/c1-22(2)10-9-15-53(8,75-48-44(67)40(63)37(60)31(72-48)21-68-46-42(65)38(61)34(57)23(3)69-46)26-14-17-52(7)33(26)28(56)18-27-24-11-12-32(50(4,5)25(24)13-16-51(27,52)6)73-49-45(41(64)36(59)30(20-55)71-49)74-47-43(66)39(62)35(58)29(19-54)7 (2R,3R,4R,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahy 1078.59 11968563 BXGC0051293 physalin H C28H31ClO10 YNEPXUIPALKHAU-NJEWDQLDSA-N O=C1O[C@@H]2C[C@@]3(C1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3([C@]2(C)C(=O)C=CC3)Cl)O1)C InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3/t12-,13+,14?,16+,17+,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1 562.16 5469437 BXGC0051294 n.a C69H102O33 ZRRKJCIRDNIFLW-SQDZTIAYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](O)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OC(=O)C=Cc2ccc(c(c2)OC)OC)C)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)CO)(C)CC[C@@H]2[C@]4(C)C[C@@H]([C@@H]([C@@]2(C)C( InChI=1S/C69H102O33/c1-28-52(97-40(74)14-10-29-9-12-33(90-7)34(21-29)91-8)51(85)54(99-60-50(84)46(80)53(56(86)101-60)98-58-47(81)43(77)37(96-58)26-92-57-48(82)44(78)41(75)35(24-70)94-57)61(93-28)102-63(89)68-18-17-64(2,3)22-31(68)30-11-13-38-65(4)23-32(73 1458.63 BXGC0051295 Yunnancoronarin B C20H28O3 ALSRJBHEUPQISY-ITULZCSASA-N C=C1C[C@@H](O)[C@@H]2[C@]([C@H]1/C=C/C1=CCOC1=O)(C)CCCC2(C)C InChI=1S/C20H28O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6-8,15-17,21H,1,5,9-12H2,2-4H3/b7-6+/t15-,16+,17-,20+/m0/s1 4-[(E)-2-[(1S,4R,4aS,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 316.2 101457894 BXGC0051296 isomangiferin C19H18O11 CDYBOKJASDEORM-HBVDJMOISA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc1cc(O)c(cc1c2=O)O)O InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15-,16+,17-,19+/m1/s1 1,3,6,7-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one 422.08 5318597 BXGC0051297 2-Pentylquinoline C14H17N GMTGCIAJHZEUNB-UHFFFAOYSA-N CCCCCc1ccc2c(n1)cccc2 InChI=1S/C14H17N/c1-2-3-4-8-13-11-10-12-7-5-6-9-14(12)15-13/h5-7,9-11H,2-4,8H2,1H3 199.14 185231 CHEMBL170722 BXGC0051298 Thevetin B C42H66O18 QWNHCYWCKDKDMK-WIMWFQKPSA-N CO[C@H]1[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CCC3C2=CC(=O)OC2)C)C)O[C@H]([C@H]1O)C InChI=1S/C42H66O18/c1-18-28(45)35(53-4)36(60-38-34(51)32(49)30(47)26(59-38)17-55-37-33(50)31(48)29(46)25(15-43)58-37)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H 3-[(3S,5R,10S,13R,14S)-14-hydroxy-3-[(2R,3S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9, 858.42 6324909 BXGC0051299 n.a C68H52O44 OCPDRBYOQBZYPM-PFHWZHPASA-N O[C@@H]1[C@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4[C@@H](O[C@@H]([C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4)O)O)COC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4)O)O)c(c(c3c3c(C(=O)O[C@@H]1[C@@H]([C@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3 InChI=1S/C68H52O44/c69-24-1-16(2-25(70)41(24)81)59(94)102-15-38-55(107-60(95)17-3-26(71)42(82)27(72)4-17)57(109-61(96)18-5-28(73)43(83)29(74)6-18)58(68(106-38)112-63(98)20-9-32(77)45(85)33(78)10-20)110-66(101)23-12-35(80)47(87)52(92)54(23)104-36-13-22-40( 1572.18 BXGC0051300 Ethyl vinyl carbinol C5H10O VHVMXWZXFBOANQ-RXMQYKEDSA-N CC[C@@H](C=C)O InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3/t5-/m1/s1 (3S)-pent-1-en-3-ol 86.07 6999774 BXGC0051301 n.a C35H48O16 SITFCALXASVWRP-CMWYEXDCSA-N CC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)([C@H](CC)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H48O16/c1-4-18(3)35(45,34(44)47-17-20-8-12-22(13-9-20)49-33-31(43)29(41)27(39)24(15-36)51-33)14-25(37)46-16-19-6-10-21(11-7-19)48-32-30(42)28(40)26(38)23(5-2)50-32/h6-13,18,23-24,26-33,36,38-43,45H,4-5,14-17H2,1-3H3/t18-,23+,24+,26+,27+,28-,29 724.29 BXGC0051302 aeroplysinin-2 C9H8Br2O4 ZIWGLWRAFFMGTG-DTWKUNHWSA-N COC1=C(Br)[C@H]2[C@](C=C1Br)(O)CC(=O)O2 InChI=1S/C9H8Br2O4/c1-14-7-4(10)2-9(13)3-5(12)15-8(9)6(7)11/h2,8,13H,3H2,1H3/t8-,9+/m0/s1 (3aS,7aR)-5,7-dibromo-3a-hydroxy-6-methoxy-3,7a-dihydro-1-benzofuran-2-one 337.88 186612 CHEMBL498138 BXGC0051303 Oxyphyllol A C15H24O NZGMCTHRDPVWIP-BPLDGKMQSA-N CC(=C)[C@@H]1CC[C@@]2(C(=C1)[C@](C)(O)CCC2)C InChI=1S/C15H24O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h10,12,16H,1,5-9H2,2-4H3/t12-,14-,15-/m1/s1 (1R,4aR,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-ol 220.18 637451 CHEMBL510319 BXGC0051304 Caudicifolin C20H26O4 DIJWCRKTZVUBDY-PHJMNMFVSA-N OCC1=C2C(=C[C@@H]3[C@]4([C@@H]2O4)CC[C@H]2[C@@]3(C)CCCC2(C)C)OC1=O InChI=1S/C20H26O4/c1-18(2)6-4-7-19(3)13(18)5-8-20-14(19)9-12-15(16(20)24-20)11(10-21)17(22)23-12/h9,13-14,16,21H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m1/s1 330.18 6712606 CHEMBL1988221 BXGC0051305 n.a C20H22O6 LADUYWRGWOLTCM-AZUAARDMSA-N COc1cc(ccc1O)C[C@]12COc3c([C@@H]2OC(O1)(C)C)ccc(c3)O InChI=1S/C20H22O6/c1-19(2)25-18-14-6-5-13(21)9-16(14)24-11-20(18,26-19)10-12-4-7-15(22)17(8-12)23-3/h4-9,18,21-22H,10-11H2,1-3H3/t18-,20+/m0/s1 (3aR,9bS)-3a-[(4-hydroxy-3-methoxyphenyl)methyl]-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-7-ol 358.14 13846645 CHEMBL2207725 BXGC0051306 4-((2S,3R)-3-(Hydroxymethyl)-5-((E)-Prop-1-Enyl)-2,3-Dihydrobenzofuran-2-Yl)Phenol C18H18O3 OGRAMAAKQPETEE-TYZWSJGGSA-N C/C=C/c1ccc2c(c1)[C@H](CO)[C@H](O2)c1ccc(cc1)O InChI=1S/C18H18O3/c1-2-3-12-4-9-17-15(10-12)16(11-19)18(21-17)13-5-7-14(20)8-6-13/h2-10,16,18-20H,11H2,1H3/b3-2+/t16-,18+/m0/s1 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol 282.13 71460125 50391888 CHEMBL2147418 BXGC0051307 n.a C15H22O3 TXSIFZZILWRCIY-KQLBLWCJSA-N CC1=C[C@@H]2OC(=O)[C@H]([C@@H]2[C@@H](C/C(=C\CC1)/C)O)C InChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5-,10-8?/t11-,12+,13-,14+/m0/s1 250.16 BXGC0051308 Rauwolscine hydrochloride C21H26N2O3.ClH PIPZGJSEDRMUAW-UHFFFAOYSA-N COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1.Cl InChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H hydron;methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;chloride 354.19 5458953 CHEMBL1979348 BXGC0051309 Brandisianin B C22H20O7 VIMHZMOJYABXJB-MRXNPFEDSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)cc1c2C[C@@H](O1)C(=C)C)OC InChI=1S/C22H20O7/c1-10(2)16-6-12-18(29-16)8-15(24)20-21(25)13(9-28-22(12)20)11-5-19(27-4)14(23)7-17(11)26-3/h5,7-9,16,23-24H,1,6H2,2-4H3/t16-/m1/s1 (8R)-5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-4-one 396.12 24763481 CHEMBL251258 BXGC0051310 Saikogenin F C30H48O4 IUBQSOTVBGNWDI-FHMBVIIYSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC23[C@@]1(C)C[C@@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C InChI=1S/C30H48O4/c1-24(2)13-14-29-18-34-30(21(29)15-24)12-8-20-25(3)10-9-22(32)26(4,17-31)19(25)7-11-27(20,5)28(30,6)16-23(29)33/h8,12,19-23,31-33H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,22+,23-,25+,26+,27-,28+,29-,30?/m1/s1 472.36 9912702 BXGC0051311 Kushenol A C25H28O5 OGBMVWVBHWHRGD-MWTRTKDXSA-N CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O)C InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m1/s1 (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 408.19 44563121 50377945 CHEMBL455679 BXGC0051312 ORTHOSIPHOL V C31H40O10 GKULTELGFCWVTD-SRHIYTGZSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C InChI=1S/C31H40O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(39-16(2)32)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(35)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,19-25,34-35,38H,1,14-15H2,2-7H3/t19-,20+,21-,22+,23-,24-,25+,29+,30+,31+/m1/s1 [(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-2,9-diacetyloxy-7-ethenyl-3,5,8a-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-4-yl] benzoate 572.26 10951947 CHEMBL450248 BXGC0051313 magnaldehyde B C18H16O3 CWLSQIXOLLQBDC-HWKANZROSA-N C=CCc1ccc(c(c1)c1cc(/C=C/C=O)ccc1O)O InChI=1S/C18H16O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-12,20-21H,1,4H2/b5-3+ (E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enal 280.11 5320888 BXGC0051314 Nuciferine C19H21NO2 ORJVQPIHKOARKV-OAHLLOKOSA-N COc1cc2CCN([C@H]3c2c(c1OC)c1ccccc1C3)C InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1 (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 295.16 10146 CHEMBL464529 BXGC0051315 MEGxp0_000525 C26H32O11 FWRZDNFXFFWBGP-LHHMAMHXSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2COC(=O)[C@@H]2Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O11/c1-33-19-9-14(3-5-17(19)28)8-16-15(12-35-25(16)32)7-13-4-6-18(20(10-13)34-2)36-26-24(31)23(30)22(29)21(11-27)37-26/h3-6,9-10,15-16,21-24,26-31H,7-8,11-12H2,1-2H3/t15-,16+,21+,22+,23-,24+,26+/m0/s1 (3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one 520.19 23757184 BXGC0051316 2-[2,3-Dimethyl-4-[[2-(trimethylsilyl)ethoxy]methoxy]-5-[(2E,6E,10E)-3,7,11,15-tetramethyl-5-phenylsulfonyl-2,6,10,14-hexadecatetrenyl]phenoxy]tetrahydro-2H-pyran C45H68O6SSi OWCTYVLIMMIQKZ-CUTZPBAESA-N C/C(=C\Cc1cc(OC2CCCCO2)c(c(c1OCOCC[Si](C)(C)C)C)C)/CC(S(=O)(=O)c1ccccc1)/C=C(/CC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C45H68O6SSi/c1-34(2)18-16-19-35(3)20-17-21-36(4)30-42(52(46,47)41-22-12-11-13-23-41)31-37(5)25-26-40-32-43(51-44-24-14-15-27-49-44)38(6)39(7)45(40)50-33-48-28-29-53(8,9)10/h11-13,18,20,22-23,25,30,32,42,44H,14-17,19,21,24,26-29,31,33H2,1-10H3/b35 2-[[6-[(2E,6E,10E)-5-(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dimethyl-4-(oxan-2-yloxy)phenoxy]methoxy]ethyl-trimethylsilane 764.45 101706357 BXGC0051317 (24Z)-27-Hydroxy-7,24-tirucalladien-3-one C30H48O2 KDAKWQOIKLMZTC-SWZSWCCCSA-N OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)/C InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25,31H,8,10,12-19H2,1-7H3/b20-9+/t21-,22-,23-,25+,28-,29-,30+/m1/s1 (5R,9S,10R,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 440.37 11464855 BXGC0051318 n.a C22H28O7 CAUANPLJFMVCHO-IZAGQWFNSA-N COc1cc(cc(c1O)OC)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3/t11-,12-,21-,22+/m0/s1 4-[(2S,3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 404.18 13870577 BXGC0051319 n.a C20H30O13 FLXYYVTUDYLYMR-GURFDTTISA-N OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H30O13/c21-4-7-3-10(31-19-16(27)13(24)9(23)6-30-19)8-1-2-29-18(12(7)8)33-20-17(28)15(26)14(25)11(5-22)32-20/h1-3,8-28H,4-6H2/t8-,9+,10+,11+,12+,13-,14+,15-,16+,17+,18-,19-,20-/m0/s1 478.17 BXGC0051320 n.a C44H74O19 TVNGRDSDHVARNR-PPESRVCKSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)C[C@H]([C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18- 906.48 BXGC0051321 NCGC00178750-01 C14H22 INOSMXBKABLUIL-DCKDXSSCSA-N CC1=CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C14H22/c1-10-5-7-11(2)12-9-14(3,4)13(12)8-6-10/h5,12-13H,2,6-9H2,1,3-4H3/b10-5-/t12-,13-/m1/s1 (1R,4Z,8S)-4,10,10-trimethyl-7-methylidenebicyclo[6.2.0]dec-4-ene 190.17 18502770 BXGC0051322 vobasine C21H24N2O3 TYPMTMPLTVSOBU-VQTPNMTRSA-N COC(=O)[C@@H]1[C@@H]2Cc3c(C(=O)C[C@@H]1/C(=C\C)/CN2C)[nH]c1c3cccc1 InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19+/m1/s1 352.18 26195301 CHEMBL1628271 BXGC0051323 n.a C19H30O4 ZSBRIEFEGVKBMB-ZUXLUPGJSA-N O=C1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1C[C@@H](C2)O)C)C InChI=1S/C19H30O4/c1-18-8-11(21)6-13(18)12-7-15(22)14-5-10(20)3-4-19(14,2)17(12)16(23)9-18/h11-17,21-23H,3-9H2,1-2H3/t11-,12-,13-,14+,15-,16+,17+,18-,19-/m0/s1 322.21 BXGC0051324 homatropine C16H21NO3 ZTVIKZXZYLEVOL-NAOUJUTFSA-N OC(c1ccccc1)C(=O)OC1CC2CC[C@@H](C1)N2C InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13?,14?,15?/m0/s1 [(5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate 275.15 5702065 BXGC0051325 Methyl 3-hydroxybenzoate C8H8O3 YKUCHDXIBAQWSF-UHFFFAOYSA-N COC(=O)c1cccc(c1)O InChI=1S/C8H8O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5,9H,1H3 methyl 3-hydroxybenzoate 152.05 88068 CHEMBL2272613 BXGC0051326 2-Methylenecholestan-3-ol # C28H48O ABRWCGWMRMPLID-HMUOIZGVSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC(=C)[C@@H](C2)O)C)C InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(29)20(4)17-28(21,6)25(22)14-15-27(23,24)5/h18-19,21-26,29H,4,7-17H2,1-3,5-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1 (3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-methylidene-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol 400.37 22213932 BXGC0051327 Xuuranin C22H24O4 GFVVFOVUYZBZJA-FUHWJXTLSA-N CO[C@@H]1C[C@H](Oc2c1c(OC)c1c(c2)OC(C=C1)(C)C)c1ccccc1 InChI=1S/C22H24O4/c1-22(2)11-10-15-17(26-22)13-19-20(21(15)24-4)18(23-3)12-16(25-19)14-8-6-5-7-9-14/h5-11,13,16,18H,12H2,1-4H3/t16-,18+/m0/s1 (6R,8S)-5,6-dimethoxy-2,2-dimethyl-8-phenyl-7,8-dihydro-6H-pyrano[3,2-g]chromene 352.17 10247444 BXGC0051328 ginkgolide A C20H24O9 FPUXKXIZEIDQKW-OBZMVJQYSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@]13[C@]4(C2)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20+/m1/s1 408.14 15978556 BXGC0051329 Ecdysterone C27H44O7 NKDFYOWSKOHCCO-DXKJOWATSA-N O[C@H]1C[C@@]2(C)C(C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@]([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17?,19+,20-,21-,22+,24+,25+,26-,27+/m0/s1 (2S,3R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 101778163 BXGC0051330 n.a C24H40O11 LYJZPTUVRHPVNB-PTPXYPNHSA-N C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)CC[C@H]1C(=CC(=O)CC1(C)C)C InChI=1S/C24H40O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h7,12,14-23,26-31H,5-6,8-10H2,1-4H3/t12-,14+,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1 (4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 504.26 101450243 BXGC0051331 n.a C15H20O3 CHVGBCCDTOGAFF-YODMDTAWSA-N CC1=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]([C@@H]2CC1)(C)O InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h10-11,13,17H,2,4-7H2,1,3H3/t10-,11+,13-,15+/m0/s1 248.14 BXGC0051332 n.a C31H36O8 ZKNFRNMQEHOVJP-CTHNCXDNSA-N CC(=O)O[C@@H]1C[C@](C)(O)[C@]23[C@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)c1ccccc1)C[C@H](C2)C(O3)(C)C InChI=1S/C31H36O8/c1-19(32)36-23-18-29(4,35)31-17-22(28(2,3)39-31)16-24(37-26(33)20-12-8-6-9-13-20)30(31,5)25(23)38-27(34)21-14-10-7-11-15-21/h6-15,22-25,35H,16-18H2,1-5H3/t22-,23-,24+,25+,29+,30-,31+/m1/s1 536.24 BXGC0051333 Aspafilioside C C49H82O22 GNLNTGLCBAHLPE-RYHWIWLOSA-N OC[C@H]1O[C@@H](OCC(CCC2(O)OC3C(C2C)C2(C(C3)C3CC[C@H]4C(C3CC2)(C)CCC(C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C49H82O22/c1-20(16-63-44-40(60)36(56)35(55)30(15-50)68-44)7-12-49(62)21(2)32-29(71-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)67-46-41(61)37(57)42(70-45-39(59)34(54)28(52)18-65-45)31(69-46)19-66-43-38(58)33(53)27(51)17-64-43/h20- 1022.53 6325818 BXGC0051334 Selenoethionine C6H13NO2Se ALIZQKUHKVLOFI-UHFFFAOYSA-N CC[Se]CCC(C(=O)O)N InChI=1S/C6H13NO2Se/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) 2-amino-4-ethylselanylbutanoic acid 211.01 145924 BXGC0051335 METHYL PROPIONATE C4H8O2 RJUFJBKOKNCXHH-UHFFFAOYSA-N CCC(=O)OC InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3 methyl propanoate 88.05 11124 CHEMBL3183973 BXGC0051336 blumenol B C13H22O3 CWOFGGNDZOPNFG-GWCFXTLKSA-N C[C@@H](CC[C@]1(O)C(=CC(=O)CC1(C)C)C)O InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13-/m0/s1 (4R)-4-hydroxy-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one 226.16 25755221 BXGC0051337 Daphnetoxin C27H30O8 LGEROVMQYFTBDI-UHFFFAOYSA-N OCC12OC1C1C3OC4(OC1(C1C(C2O)(O)C(=O)C(=C1)C)C(CC3(O4)C(=C)C)C)c1ccccc1 InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3 482.19 571311 BXGC0051338 pinitol C7H14O6 DSCFFEYYQKSRSV-FEPQRWDDSA-N COC1[C@H](O)[C@@H](O)C([C@@H]([C@@H]1O)O)O InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1 (1S,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol 194.08 164619 CHEMBL4303180 BXGC0051339 .alpha.-Neocallitropsene C15H26 OHMAJNDAPNNXHC-GRKKQISMSA-N CC1=CCC2(CC1)[C@H](C)CC[C@@H]2C(C)C InChI=1S/C15H26/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,11,13-14H,5-6,8-10H2,1-4H3/t13-,14-,15?/m1/s1 (1R,4R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene 206.2 91748860 BXGC0051340 n.a C53H82O23 JPFWQSOKCZNQKX-WUYAPWHGSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C(=O)O)O[C@@H]2CC[C@@]3([C@H]([C@]2(C)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@@H]([C@ InChI=1S/C53H82O23/c1-22-30(57)32(59)34(61)44(70-22)73-38-25(56)20-69-43(36(38)63)75-40-39(74-45-35(62)33(60)31(58)26(19-54)71-45)37(64)46(76-41(40)42(65)66)72-29-11-12-49(4)27(50(29,5)21-55)10-13-52(7)28(49)9-8-23-24-18-48(2,3)14-16-53(24,47(67)68)17-15- 1086.52 BXGC0051341 cornusiin A C68H50O44 CGTQPVKZNROYFH-UHFFFAOYSA-N O=CC(C(C1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OCC1O)cc(c(c2O)O)Oc1c(cc(c(c1O)O)O)C(=O)OC(C(C1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OCC1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C=O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C68H50O44/c69-12-37(107-61(96)16-1-24(71)43(83)25(72)2-16)59(111-62(97)17-3-26(73)44(84)27(74)4-17)57-35(82)15-105-65(100)22-11-36(50(90)54(94)42(22)41-21(67(102)109-57)9-32(79)48(88)53(41)93)106-56-23(10-33(80)49(89)55(56)95)68(103)108-38(13-70) 1570.17 16129730 BXGC0051342 Valerenic Acid C15H22O2 FEBNTWHYQKGEIQ-SUKRRCERSA-N C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(/C(=O)O)\C InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1 (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid 234.16 6440940 CHEMBL1545045 BXGC0051343 9-Tricosene C23H46 IGOWHGRNPLFNDJ-HTXNQAPBSA-N CCCCCCCCCCCCC/C=C/CCCCCCCC InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17+ (E)-tricos-9-ene 322.36 6385060 BXGC0051344 vasicinone C11H10N2O2 SDIVYZXRQHWCKF-SECBINFHSA-N O[C@@H]1CCn2c1nc1ccccc1c2=O InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m1/s1 (3R)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one 202.07 776133 CHEMBL4218004 BXGC0051345 Ethyl behenate C24H48O2 JIZCYLOUIAIZHQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OCC InChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3 ethyl docosanoate 368.37 22199 BXGC0051346 physalin D C28H32O11 DUGJJSWZRHBJJK-KAAXSLESSA-N O=C1O[C@@H]2CC3([C@H]1COC14C(=O)[C@@H]3C3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3([C@]2(C)C(=O)C=CC3)O)O1)C InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22?,23-,24-,25-,26+,27?,28?/m0/s1 544.19 497179 BXGC0051347 Neodiosmin C28H32O15 VCCNKWWXYVWTLT-CYZBKYQRSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one 608.17 69964214 BXGC0051348 taxinine A C26H36O8 OQXJKHGIAZCMBX-SOIIJPRYSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](O)CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)C InChI=1S/C26H36O8/c1-12-18(30)9-10-26(8)21(12)22(32-14(3)27)17-11-19(31)13(2)20(25(17,6)7)23(33-15(4)28)24(26)34-16(5)29/h17-18,21-24,30H,1,9-11H2,2-8H3/t17-,18-,21-,22+,23+,24-,26+/m0/s1 476.24 11081282 CHEMBL113940 BXGC0051349 heteratisine C22H33NO5 YPSAOPXJHSESSR-CKEWJYNBSA-N CO[C@H]1CC[C@@]2([C@@H]3[C@]41[C@H](N(C2)CC)[C@H]([C@H]3O)[C@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)O)C InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16+,17+,18+,20-,21-,22-/m0/s1 391.24 101286237 BXGC0051350 (1R,3aalpha,6aalpha)-1alpha,4alpha-Bis(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-3-one C20H16O7 UIPQDOWYNRWNGN-WSFKTYETSA-N O=C1O[C@H]([C@H]2[C@@H]1[C@@H](OC2)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H16O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-19H,7-9H2/t12-,17-,18+,19+/m1/s1 (3R,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one 368.09 5317554 BXGC0051351 n.a C17H26O2 RXXAPCMCUQFCMQ-OSMBCOQSSA-N CC(=O)OC[C@]1(C)C=C([C@@]23[C@@]1(CCC2)CC[C@@H]3C)C InChI=1S/C17H26O2/c1-12-6-9-16-7-5-8-17(12,16)13(2)10-15(16,4)11-19-14(3)18/h10,12H,5-9,11H2,1-4H3/t12-,15-,16-,17+/m0/s1 262.19 BXGC0051352 n.a C28H32O15 GZSOSUNBTXMUFQ-SRSKTEPCSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19-,21-,22-,23-,24-,25+,26-,27-,28+/m1/s1 608.17 BXGC0051353 1beta,9alpha-Dihydroxy-4beta,20-epoxy-2alpha,5alpha,7beta,10beta,13alpha-penta-acetoxytax-11-ene C30H42O13 MOYRAVFYAVRDRE-IVYORAKTSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)O)C)OC(=O)C InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,25(36)23(42-17(5)34)22(13)27(30,7)8)20(40-15(3)32)10-21(41-16(4)33)29(24)12-38-29/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1 610.26 5316777 BXGC0051354 Bletilol A C28H28O8 ICFCQLYGQGOROO-WTYVLRPYSA-N COc1cc2OC[C@H]([C@H](c2c2c1c1ccc(cc1CC2)O)OC(=O)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C28H28O8/c1-14(29)36-28-20(16-10-23(33-3)27(31)24(11-16)34-4)13-35-22-12-21(32-2)25-18-8-6-17(30)9-15(18)5-7-19(25)26(22)28/h6,8-12,20,28,30-31H,5,7,13H2,1-4H3/t20-,28+/m0/s1 [(3R,4R)-8-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-yl] acetate 492.18 102121477 BXGC0051355 n.a C25H24O6 YHLSPQSTDNPICV-RDJZCZTQSA-N Oc1ccc(cc1CC1=CC[C@H]2C[C@@H]1C2(C)C)c1oc2c(O)c(O)ccc2c(=O)c1O InChI=1S/C25H24O6/c1-25(2)15-5-3-12(17(25)11-15)9-14-10-13(4-7-18(14)26)23-22(30)20(28)16-6-8-19(27)21(29)24(16)31-23/h3-4,6-8,10,15,17,26-27,29-30H,5,9,11H2,1-2H3/t15-,17-/m0/s1 420.16 BXGC0051356 macrospegatrine C40H45N4O3 PYPRVISVQWHLLM-DENHBWNVSA-N C/C=C/1\C[N+]2(C)C3C(C1CC2c1c(C3)c2c([nH]1)ccc1c2C(C)C2C(O1)OC(=C)C1C2CC2NC1Cc1c2[nH]c2c1cccc2)CO InChI=1S/C40H45N4O3/c1-5-20-16-44(4)31-15-25-37-28(43-39(25)32(44)14-22(20)26(31)17-45)10-11-33-35(37)18(2)34-24-13-30-38-23(21-8-6-7-9-27(21)42-38)12-29(41-30)36(24)19(3)46-40(34)47-33/h5-11,18,22,24,26,29-32,34,36,40-43,45H,3,12-17H2,1-2,4H3/q+1/b20-5+ 629.35 6443913 BXGC0051357 Trismethoxyresveratrol C17H18O3 GDHNBPHYVRHYCC-SNAWJCMRSA-N COc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+ 1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene 270.13 5388063 23928 CHEMBL296411 BXGC0051358 n.a C32H44O6 VHQGIWBXZOXQHR-KAKSUWONSA-N CC(=O)OC[C@]1(C)C[C@@H]2[C@H]1CC(=O)C(=C)[C@@H](CCC2=C)OC(=O)[C@H]1CC/C=C(/C(=O)C[C@@H]2[C@H]1CC2(C)C)\C InChI=1S/C32H44O6/c1-18-11-12-29(20(3)28(35)14-26-23(18)16-32(26,7)17-37-21(4)33)38-30(36)22-10-8-9-19(2)27(34)13-25-24(22)15-31(25,5)6/h9,22-26,29H,1,3,8,10-17H2,2,4-7H3/b19-9+/t22-,23-,24-,25+,26+,29+,32-/m0/s1 524.31 BXGC0051359 n.a C30H36O3 HJBGYTGFYJLBGT-KEFRQDFBSA-N O=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C InChI=1S/C30H36O3/c1-24(15-9-17-26(3)19-11-21-28(5)23-31)13-7-8-14-25(2)16-10-18-27(4)20-12-22-29(6)30(32)33/h7-23H,1-6H3,(H,32,33)/b8-7+,15-9+,16-10+,19-11+,20-12+,24-13+,25-14+,26-17+,27-18+,28-21+,29-22+ (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid 444.27 11853919 BXGC0051360 tomentosone A C41H52O9 BOQJRPMFGRXRRH-BBWQNQLGSA-N CC(CC(=O)c1c(O)c2c(c3c1O[C@@]1([C@H]3C3=C(O1)C(C)(C)C(=O)C(C3=O)(C)C)C(C)C)OC1=C([C@H]2CC(C)C)C(=O)C(C(=O)C1(C)C)(C)C)C InChI=1S/C41H52O9/c1-17(2)15-20-22-28(43)24(21(42)16-18(3)4)30-25(29(22)48-33-23(20)31(44)37(7,8)35(46)39(33,11)12)27-26-32(45)38(9,10)36(47)40(13,14)34(26)50-41(27,49-30)19(5)6/h17-20,27,43H,15-16H2,1-14H3/t20-,27+,41-/m0/s1 688.36 56929124 BXGC0051361 alpha-Multijugenol C15H24O DWUYGFWOANEJRE-VZUCSPMQSA-N C=C1CCC(O)/C(=C/CC2C1CC2(C)C)/C InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5+ (3E)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-ol 220.18 70566040 BXGC0051362 Astin L C17H18ClN3O4 HYCDAFKGSCALDQ-AGIUHOORSA-N OC[C@@H]1N=C(O)[C@@H]2CC=C(N2C(=O)C[C@@H](N=C1O)c1ccccc1)Cl InChI=1S/C17H18ClN3O4/c18-14-7-6-13-17(25)20-12(9-22)16(24)19-11(8-15(23)21(13)14)10-4-2-1-3-5-10/h1-5,7,11-13,22H,6,8-9H2,(H,19,24)(H,20,25)/t11-,12+,13+/m1/s1 (3S,6R,12aS)-10-chloro-3-(hydroxymethyl)-6-phenyl-3,5,6,7,12,12a-hexahydro-2H-pyrrolo[1,2-a][1,4,7]triazecine-1,4,8-trione 363.1 102599563 BXGC0051363 Fenchol C10H18O IAIHUHQCLTYTSF-WEDXCCLWSA-N O[C@@H]1[C@@]2(C)CC[C@@H](C1(C)C)C2 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1 (1R,3R,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 61123 BXGC0051364 strictosidine C27H34N2O9 XBAMJZTXGWPTRM-NTXHKPOFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C[C@@H]2NCCc3c2[nH]c2c3cccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 530.23 161336 CHEMBL402211 BXGC0051365 20-Hydroxydihydrorankinidine C20H26N2O4 NMAOILPRGBGTEA-COBUNYNLSA-N CON1c2ccccc2[C@@]2(C1=O)CC1NC[C@](C3CC2OCC13)(O)CC InChI=1S/C20H26N2O4/c1-3-19(24)11-21-15-9-20(17-8-14(19)12(15)10-26-17)13-6-4-5-7-16(13)22(25-2)18(20)23/h4-7,12,14-15,17,21,24H,3,8-11H2,1-2H3/t12?,14?,15?,17?,19-,20+/m1/s1 358.19 10991969 BXGC0051366 alpha-Chamigrene C16H26 ITCITDAEAKLVHK-UHFFFAOYSA-N CC1=CCC(CC1)C1C(=CCCC1(C)C)C InChI=1S/C16H26/c1-12-7-9-14(10-8-12)15-13(2)6-5-11-16(15,3)4/h6-7,14-15H,5,8-11H2,1-4H3 1,5,5-trimethyl-6-(4-methylcyclohex-3-en-1-yl)cyclohexene 218.2 5315803 BXGC0051367 n.a C40H46Cl2N2O6 YYCNCBZJRSGSGJ-CKQAYQRFSA-N COc1cc2CC[N@+]([C@@H]3c2c(c1OC)Oc1cc2c(cc1OC)CC[N@@+]([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)(C)CCl)(C)CCl InChI=1S/C40H46Cl2N2O6/c1-43(23-41)15-13-27-20-34(46-4)36-22-30(27)31(43)17-25-7-10-29(11-8-25)49-35-19-26(9-12-33(35)45-3)18-32-38-28(14-16-44(32,2)24-42)21-37(47-5)39(48-6)40(38)50-36/h7-12,19-22,31-32H,13-18,23-24H2,1-6H3/q+2/t31-,32-,43-,44+/m0/s1 720.27 BXGC0051368 2-Methylbutyrate C5H10O2 WLAMNBDJUVNPJU-JVVVGQRLSA-N [11CH3]C(C(=O)O)CC InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/i2-1 2-methylbutanoic acid 102.07 450639 BXGC0051369 2'-Methoxy-4' '-Hydroxydemethoxykobusin C21H22O6 AWOGQCSIVCQXBT-VUEDXXQZSA-N COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21+/m0/s1 5-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole 370.14 182278 CHEMBL462822 BXGC0051370 agrimonolide C18H18O5 TYFJTEPDESMEHE-HNNXBMFYSA-N COc1ccc(cc1)CC[C@@H]1OC(=O)c2c(C1)cc(cc2O)O InChI=1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1 (3S)-6,8-dihydroxy-3-[2-(4-methoxyphenyl)ethyl]-3,4-dihydroisochromen-1-one 314.12 161362 BXGC0051371 Micromonal C40H56O3 FJWGLEVADWWUFR-NJTXIUSISA-N O=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)\C)/CC[C@H]1C(=C[C@@H](CC1(C)C)O)C InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,28,35-36,38,42-43H,21,23-24,26-27H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19 (2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-[2-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenal 584.42 16061301 BXGC0051372 n.a C39H38O20 MDEOANVPTRUJEP-QUYWJHRBSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](C[O+]=C(C=Cc4ccc(cc4)O)O)[C@H]([C@@H]([C@H]2O)O)O)C(=C2C=CC(=O)C=C2)O3)[C@@H]([C@H]([C@@H]1OC(=O)CC(=O)O)O)O InChI=1S/C39H38O20/c40-15-26-37(59-30(47)14-28(44)45)33(50)35(52)39(57-26)55-24-12-21(43)11-23-22(24)13-25(36(54-23)18-4-8-20(42)9-5-18)56-38-34(51)32(49)31(48)27(58-38)16-53-29(46)10-3-17-1-6-19(41)7-2-17/h1-13,26-27,31-35,37-40,48-52H,14-16H2,(H3-,41,42 827.2 BXGC0051373 n.a C20H28O4 NGMHJAMTHJNIJX-NXXFDJNYSA-N O=C[C@@]12CCC[C@]([C@H]1CC[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)(C)CO InChI=1S/C20H28O4/c1-12-13-4-5-15-19(11-22)8-3-7-18(2,10-21)14(19)6-9-20(15,16(12)23)17(13)24/h11,13-15,17,21,24H,1,3-10H2,2H3/t13-,14+,15-,17+,18+,19-,20+/m0/s1 332.2 90670218 CHEMBL3233977 BXGC0051374 Amaroswerin C29H30O14 UZYZCCWBBBCDAD-WCYQFIIKSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c(O)cc(cc1c1cccc(c1)O)O InChI=1S/C29H30O14/c1-2-17-27(40-12-18-25(36)39-7-6-29(17,18)38)43-28-24(23(35)22(34)20(11-30)41-28)42-26(37)21-16(9-15(32)10-19(21)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,17,20,22-24,27-28,30-35,38H,1,6-7,11H2/t17-,20+,22+,23-,24+,27-,28-,29+/m0/s1 [(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate 602.16 45359883 BXGC0051375 Biochanin A 7-O-(6-O-malonyl-beta-D-glucoside) C25H24O13 VRCBYTZZZFFKEN-RBZNUJCTSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/t17-,22-,23+,24-,25-/m1/s1 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid 532.12 5282148 CHEMBL3426810 BXGC0051376 cocculitine C18H23NO2 ZJIQUKCYEXAGJX-WMZOPIPTSA-N CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCc1c3cc(OC)cc1 InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-5,11,16H,6-10,12H2,1-2H3/t16-,18-/m0/s1 (2S,13bS)-2,12-dimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline 285.17 72945082 BXGC0051377 n.a C21H26O6 FRQWCFJPKXZLQT-SUVDPQIHSA-N C=CC[C@H]1C(=C[C@@H]([C@@]2([C@H]1[C@H](C)[C@H](O2)c1ccc2c(c1)OCO2)O)OC)OC InChI=1S/C21H26O6/c1-5-6-14-16(23-3)10-18(24-4)21(22)19(14)12(2)20(27-21)13-7-8-15-17(9-13)26-11-25-15/h5,7-10,12,14,18-20,22H,1,6,11H2,2-4H3/t12-,14-,18-,19-,20-,21+/m0/s1 374.17 BXGC0051378 n.a C15H22O ZEEUIOBUKGZKPS-GJTWSCIVSA-N C[C@@H]1CC[C@H]2[C@@H](C3=C(C(=O)C[C@H]13)C)C2(C)C InChI=1S/C15H22O/c1-8-5-6-11-14(15(11,3)4)13-9(2)12(16)7-10(8)13/h8,10-11,14H,5-7H2,1-4H3/t8-,10-,11+,14+/m1/s1 218.17 BXGC0051379 Serratenediol C30H50O2 FMUNNDDBCLRMSL-ISBOJECGSA-N OC1CCC2([C@H](C1(C)C)CC=C1[C@@H]2CCC2[C@@](C1)(C)CCC1[C@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22?,23?,24?,25-,28-,29?,30-/m0/s1 442.38 5321263 BXGC0051380 Calophynic acid C35H44O6 WMAJMUHAAGXJIK-UHFFFAOYSA-N CC(=CCC1(CC(C(=C)C)CC=C(C)C)C2=C(C(=O)C(C(O2)C)C)C(=C(C1=O)C(c1ccccc1)CC(=O)O)O)C InChI=1S/C35H44O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-14,16,23-24,26-27,39H,5,15,17-19H2,1-4,6-8H3,(H,36,37) 3-[5-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-4,7-dioxo-2,3-dihydrochromen-6-yl]-3-phenylpropanoic acid 560.31 12302262 BXGC0051381 n.a C53H84O21 WYIACBNMPUFEOY-VFZYLKKDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2[C@@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)C[C@@H]2OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C53H84O21/c1-11-22(2)44(67)70-31-19-48(4,5)16-25-24-12-13-29-50(8)17-26(56)42(49(6,7)28(50)14-15-51(29,9)52(24,10)18-30(57)53(25,31)21-55)74-47-41(73-46-37(63)35(61)33(59)27(20-54)69-46)39(38(64)40(72-47)43(65)66)71-45-36(62)34(60)32(58)23(3)68-4 1056.55 BXGC0051382 (1S)-1alpha-[6-O-[(E)-4-Hydroxycinnamoyl]-beta-D-glucopyranosyloxy]-7-(hydroxymethyl)-1,4aalpha,5,7aalpha-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester C26H30O12 IVYAOUHUAWZJDB-UZOBGTHZSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H30O12/c1-34-24(33)17-11-36-25(20-14(10-27)5-8-16(17)20)38-26-23(32)22(31)21(30)18(37-26)12-35-19(29)9-4-13-2-6-15(28)7-3-13/h2-7,9,11,16,18,20-23,25-28,30-32H,8,10,12H2,1H3/b9-4+/t16-,18-,20-,21-,22+,23-,25+,26+/m1/s1 methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 534.17 44255238 CHEMBL1078425 BXGC0051383 9-Octadecynoic Acid C18H32O2 RGTIBVZDHOMOKC-UHFFFAOYSA-N CCCCCCCCC#CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20) octadec-9-ynoic acid 280.24 68167 50292401 CHEMBL482804 BXGC0051384 Alvaradoin M C25H26O9 XVEVCPOACUOIOH-RUSJTPRDSA-N CC(=CC(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]([C@@H]1O)[C@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-21(30)23(34-25(32)22(24)31)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22+,23+,24+,25-/m0/s1 [(2R,3S,4R,5R,6S)-2-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5,6-trihydroxyoxan-4-yl] 3-methylbut-2-enoate 470.16 44424604 CHEMBL229684 BXGC0051385 n.a C20H30O4 GVRNTWSGBWPJGS-FPPGBKCQSA-N OC[C@@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20-/m1/s1 334.21 BXGC0051386 trilinolenin C57H92O6 UBEIMDKGOYBUKT-FLIQGJDUSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,54H,4-6,13-15,22-24,31-53H2,1-3H3/b10- 2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 872.69 5462874 BXGC0051387 Livanil C26H41NO3 QLXBKYBHBQBEFT-ZDVGBALWSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=NCc1ccc(c(c1)OC)O)O InChI=1S/C26H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h7-8,10-11,19-21,28H,3-6,9,12-18,22H2,1-2H3,(H,27,29)/b8-7+,11-10+ (9E,12E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadeca-9,12-dienamide 415.31 6507149 BXGC0051388 4-acetoxy-3-methoxycinnamaldehyde C12H12O4 VEKAJHBFBMWJKI-ONEGZZNKSA-N O=C/C=C/c1ccc(c(c1)OC)OC(=O)C InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3+ [2-methoxy-4-[(E)-3-oxoprop-1-enyl]phenyl] acetate 220.07 5893006 BXGC0051389 n.a C30H50O JFSHUTJDVKUMTJ-PRMJEPTFSA-N O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@@H]2CC=C2[C@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23-,24-,27-,28-,29+,30+/m1/s1 426.39 BXGC0051390 Candidusin C C21H18O6 WGKJZQZVJSKRPI-UHFFFAOYSA-N COc1ccc(cc1)c1cc(OC)c2c(c1OC)oc1c2cc(c(c1)O)O InChI=1S/C21H18O6/c1-24-12-6-4-11(5-7-12)13-9-18(25-2)19-14-8-15(22)16(23)10-17(14)27-21(19)20(13)26-3/h4-10,22-23H,1-3H3 6,9-dimethoxy-7-(4-methoxyphenyl)dibenzofuran-2,3-diol 366.11 56659541 CHEMBL1795469 BXGC0051391 n.a C21H30O4 QHHZVAQZZDJWAE-AQDHKIAYSA-N COC(=O)[C@@]1(O)C=CC[C@@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CCc1cocc1)C InChI=1S/C21H30O4/c1-15-7-12-20(3)17(6-5-10-21(20,23)18(22)24-4)19(15,2)11-8-16-9-13-25-14-16/h5,9-10,13-15,17,23H,6-8,11-12H2,1-4H3/t15-,17+,19-,20-,21+/m1/s1 346.21 BXGC0051392 Soyasaponin C48H78O17 FJMLHLQYXMZWTC-DTYDNVFUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3CC(C)(CO)C4C(C3)(C)C3CC=C5C(C3(CC4)C)(C)CCC3(C5CC(C)(C)CC3O)C)O[C@@H](C([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O InChI=1S/C48H78O17/c1-22-26(51)15-27(52)40(60-22)64-37-33(55)32(54)28(20-49)62-42(37)65-38-35(57)34(56)36(39(58)59)63-41(38)61-23-16-44(4,21-50)29-11-12-48(8)30(46(29,6)17-23)10-9-24-25-18-43(2,3)19-31(53)45(25,5)13-14-47(24,48)7/h9,22-23,25-38,40-42,49-5 (2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradec 926.52 5321411 BXGC0051393 Sarcaglaboside B C21H28O8 IXPRKLBCFLYFKW-BVFXZANDSA-N OC[C@H]1O[C@@H](O[C@H]2C=CC(=C)[C@H]3[C@@]2(C)C[C@@H]2OC(=O)C(=C2C3)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O8/c1-9-4-5-15(29-20-18(25)17(24)16(23)14(8-22)28-20)21(3)7-13-11(6-12(9)21)10(2)19(26)27-13/h4-5,12-18,20,22-25H,1,6-8H2,2-3H3/t12-,13-,14+,15-,16+,17-,18+,20-,21+/m0/s1 (4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one 408.18 11545986 CHEMBL519466 BXGC0051394 n.a C21H36O2 YGWNSYBZXZHSJI-FQELHTAISA-N COC(=O)C[C@@H](CCC1=C(C)CC[C@H]2[C@]1(C)CCCC2(C)C)C InChI=1S/C21H36O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h15,18H,7-14H2,1-6H3/t15-,18-,21-/m1/s1 320.27 BXGC0051395 Leptodactylone C11H10O5 TUFLVKBJDSZLAW-UHFFFAOYSA-N COc1cc(OC)c2c(c1O)oc(=O)cc2 InChI=1S/C11H10O5/c1-14-7-5-8(15-2)10(13)11-6(7)3-4-9(12)16-11/h3-5,13H,1-2H3 8-hydroxy-5,7-dimethoxychromen-2-one 222.05 442134 CHEMBL595334 BXGC0051396 n.a C4H8OS2 LXYFYPXBSIMFKX-SDLBARTOSA-N C/C=C/[S@@](=O)SC InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+/t7-/m0/s1 136 BXGC0051397 Racemoflavone C21H18O6 AGOMJPUUTGWSSH-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)C InChI=1S/C21H18O6/c1-21(2)7-6-12-17(27-21)10-15(24)19-14(23)9-16(26-20(12)19)11-4-5-13(22)18(8-11)25-3/h4-10,22,24H,1-3H3 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one 366.11 14162622 BXGC0051398 Indole C8H7N SIKJAQJRHWYJAI-UHFFFAOYSA-N c1ccc2c(c1)[nH]cc2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H 1H-indole 117.06 798 DB04532 IND 50094702 CHEMBL15844 BXGC0051399 Cyclolaudenone C32H54O FGNWCYYZFNFGTP-ZKRZSAGZSA-N CC[C@]12CC[C@]3(C([C@@H]2CCC2C1CCC(=O)C2(C)C)(C)CC[C@@H]3C(CCC(C(=C)C)C)C)C InChI=1S/C32H54O/c1-10-32-20-19-30(8)24(23(5)12-11-22(4)21(2)3)17-18-31(30,9)27(32)15-13-25-26(32)14-16-28(33)29(25,6)7/h22-27H,2,10-20H2,1,3-9H3/t22?,23?,24-,25?,26?,27+,30-,31?,32+/m1/s1 (8R,9S,13R,17R)-17-(5,6-dimethylhept-6-en-2-yl)-9-ethyl-4,4,13,14-tetramethyl-1,2,5,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 454.42 5316255 BXGC0051400 6-Methylheptanal C8H16O LCEHKIHBHIJPCD-UHFFFAOYSA-N O=CCCCCC(C)C InChI=1S/C8H16O/c1-8(2)6-4-3-5-7-9/h7-8H,3-6H2,1-2H3 6-methylheptanal 128.12 104307 BXGC0051401 5,7,3'-Trihydroxy-3,4'-Dimethoxyflavone C17H14O7 ZSPZNFOLWQEVQJ-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one 330.07 5380905 CHEMBL309263 BXGC0051402 Regholarrhenine E C25H44N2O2 OXOKQBJXPMVNLS-WBYSGCIYSA-N O[C@@H]1C[C@@]2(O)[C@H](C)[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@H]3[C@]1(CC2)CN([C@H]3C)C)C)N(C)C InChI=1S/C25H44N2O2/c1-15-20(26(4)5)10-11-23(3)18-9-12-24-14-27(6)16(2)17(24)7-8-19(24)22(18)21(28)13-25(15,23)29/h15-22,28-29H,7-14H2,1-6H3/t15-,16+,17-,18+,19+,20+,21-,22-,23-,24+,25-/m1/s1 404.34 101529338 BXGC0051403 daphnodorin C C30H22O9 ISQNBCHHDNWNEQ-TVNVSJRUSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c1c(cc2O)O[C@H]([C@]21Oc1c(C2=O)c(O)cc(c1)O)c1ccc(cc1)O InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)37-22)30(29(38-24)15-3-7-17(32)8-4-15)28(36)25-21(35)11-18(33)12-23(25)39-30/h1-8,11-13,22,29,31-35H,9-10H2/t22-,29-,30+/m0/s1 (2S,2'S,8'S)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one 526.13 72428 CHEMBL2273053 BXGC0051404 6-Hydroxy-4-(4-Hydroxy-3-Methoxyphenyl)-3-Hydroxymethyl-7-Methoxy-3,4-Dihydro-2-Naphthaldehyde C20H20O6 PATMJUOZIPKVAS-YWZLYKJASA-N O=CC1=Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O InChI=1S/C20H20O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-9,15,20,22-24H,10H2,1-2H3/t15-,20-/m0/s1 (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde 356.13 9998370 CHEMBL486209 BXGC0051405 Para-Menth-3-Ene-1,2,8-Triol C10H18O3 CYSRURFSGZEJNU-SCZZXKLOSA-N O[C@@H]1C=C(CC[C@]1(C)O)C(O)(C)C InChI=1S/C10H18O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h6,8,11-13H,4-5H2,1-3H3/t8-,10+/m1/s1 (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol 186.13 57404439 50379795 CHEMBL2011541 BXGC0051406 2-Isobutylnorbornane C11H20 FUYHDFCORAHYRE-UHFFFAOYSA-N CC(CC1CC2CC1CC2)C InChI=1S/C11H20/c1-8(2)5-11-7-9-3-4-10(11)6-9/h8-11H,3-7H2,1-2H3 3-(2-methylpropyl)bicyclo[2.2.1]heptane 152.16 565405 BXGC0051407 multiflorin A C29H32O16 KXOPSQZLBRPJGX-RHTLDPNOSA-N CC(=O)OCC1O[C@@H](O[C@H]2C(C)O[C@@H]([C@H](C2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3/t10?,17?,19-,21?,22?,23?,24+,25+,28-,29+/m1/s [(3S,6S)-6-[(3R,5S,6R)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 636.17 44258969 BXGC0051408 n.a C31H52O3 JUSIDDXFEXDQLL-UVEQTSDVSA-N CO[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H]([C@]3(C)CO)O)C1)C)C InChI=1S/C31H52O3/c1-27(2)22-12-15-28(3)18-20-8-10-24-29(4,16-13-25(33)31(24,6)19-32)21(20)9-11-23(28)30(22,5)17-14-26(27)34-7/h8,21-26,32-33H,9-19H2,1-7H3/t21-,22+,23+,24+,25-,26-,28-,29+,30-,31+/m0/s1 472.39 BXGC0051409 n.a C21H20O11 OEKUVLQNKPXSOY-ZWDDJUBUSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[C@@H](O)C)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7(22)18-16(28)17(29)21(31-18)32-20-15(27)14-12(26)5-9(23)6-13(14)30-19(20)8-2-3-10(24)11(25)4-8/h2-7,16-18,21-26,28-29H,1H3/t7-,16+,17-,18-,21+/m0/s1 448.1 BXGC0051410 n.a C24H38O5 JVKGUKYXQMTNOK-QRADPCAZSA-N C=C[C@](CCC1=C(C)[C@H](OC(=O)C)[C@@H]([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)(O)C InChI=1S/C24H38O5/c1-9-23(7,27)14-11-18-15(2)19(28-16(3)25)20(29-17(4)26)21-22(5,6)12-10-13-24(18,21)8/h9,19-21,27H,1,10-14H2,2-8H3/t19-,20-,21-,23+,24+/m0/s1 406.27 BXGC0051411 Bunkankasaponin B C60H92O24 YWRZZQBSAZIBEQ-LVBDLZJESA-N OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@@H]2CC([C@H]([C@@H]1OC(=O)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)OC(=O)/C(=C\C)/C InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)76-53(42(71)44(43)81-51(75)27(4)14-2)84-47-48(77-29(6)64)60(25-63)31(21-55(47,7)8)30-15-16-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)65)79-54-46(40(69)39(68)45(82-54)49(72)73)83-52-4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9, 1196.6 70692696 CHEMBL2058435 BXGC0051412 Plantainoside C C30H38O15 UBDSPBNDUHVMKT-PYQKQGIYSA-N COc1ccc(cc1O)/C=C/C(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C30H38O15/c1-14-23(35)25(37)26(38)30(43-14)45-28-24(36)21(13-42-22(34)8-5-15-4-7-20(40-2)19(33)12-15)44-29(27(28)39)41-10-9-16-3-6-17(31)18(32)11-16/h3-8,11-12,14,21,23-33,35-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 638.22 6476335 BXGC0051413 1,2,3,4,5-pentamethyl-cyclopentadiene C10H16 WQIQNKQYEUMPBM-UHFFFAOYSA-N CC1C(=C(C(=C1C)C)C)C InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3 1,2,3,4,5-pentamethylcyclopenta-1,3-diene 136.13 77667 BXGC0051414 ACMC-20md2e C14H18 YJSBPHVIVFLSNV-UHFFFAOYSA-N CC=C1CCC(=C2C(=C(C)C=C2)C1)C InChI=1S/C14H18/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h4,6,8H,5,7,9H2,1-3H3 5-ethylidene-3,8-dimethyl-6,7-dihydro-4H-azulene 186.14 71335161 BXGC0051415 (-)-Goniobutenolide B C13H12O4 XDLSRIVPCBODNQ-YRFMYUJQSA-N O[C@H]([C@@H](c1ccccc1)O)/C=C/1\C=CC(=O)O1 InChI=1S/C13H12O4/c14-11(8-10-6-7-12(15)17-10)13(16)9-4-2-1-3-5-9/h1-8,11,13-14,16H/b10-8+/t11-,13+/m0/s1 (5E)-5-[(2S,3R)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one 232.07 11770317 CHEMBL3775075 BXGC0051416 (Z)-Lachnophyllum lactone C10H10O2 PHUPYFCPQIPDNQ-TWGQIWQCSA-N CCCC#C/C=C/1\OC(=O)C=C1 InChI=1S/C10H10O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h6-8H,2-3H2,1H3/b9-6- (5Z)-5-hex-2-ynylidenefuran-2-one 162.07 5380634 CHEMBL2229361 BXGC0051417 scroside A C37H50O21 YZESEXGNLJTMTQ-UTHVASKGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)41)9-10-52-35-32(49)33(28(45)24(56-35)15-53-25(42)8-5-16-3-6-18(40)21(12-16)51-2)57-37-34(30(47)27(44)23(14-39)55-37)58-36-31(48)29(46)26(43)22(13-38)54-36/h3-8,11-12,22-24,26-41,43-49H,9-10,13-15H2,1-2H3/b8-5+/ [(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)p 830.28 102316527 BXGC0051418 N2-Demethylthalrugosine C36H38N2O6 VPIWCSVVIJIYRD-IZLXSDGUSA-N COc1cc2CCN[C@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C InChI=1S/C36H38N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1 594.27 13890733 CHEMBL449198 BXGC0051419 KANSUININ F C42H48O14 PJXPCKIXYVFTNT-HOZRDUKESA-N CC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)C(=C)[C@H](OC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C([C@@H]1[C@@H]([C@H](C2=O)C)O1)(C)C)OC(=O)C InChI=1S/C42H48O14/c1-21-20-42(56-27(7)46)30(31(21)50-24(4)43)32(51-25(5)44)22(2)33(52-26(6)45)35(54-39(48)28-16-12-10-13-17-28)38(55-40(49)29-18-14-11-15-19-29)41(8,9)37-34(53-37)23(3)36(42)47/h10-19,21,23,30-35,37-38H,2,20H2,1,3-9H3/t21-,23+,30+,31-,32- 776.3 21589731 CHEMBL508061 BXGC0051420 kikkanol E C15H24O3 PCRVESNDQGVHLI-AZTPNKIGSA-N O=C/C/1=C/CCC(=C)[C@H]([C@@H]([C@@H](CC1)C(C)C)O)O InChI=1S/C15H24O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,9-10,13-15,17-18H,3-5,7-8H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1 (1E,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecene-1-carbaldehyde 252.17 10243936 BXGC0051421 Didrovaltratum C22H32O8 PHHROXLDZHUIGO-SHQUENPTSA-N CC(CC(=O)OCC1=COC([C@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21?,22-/m1/s1 [(4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate 424.21 6325077 BXGC0051422 Arillanin A C33H40O18 JCMNMSBSJUUDKQ-PRMMBDSWSA-N OC[C@@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-9-25(38)49-31-28(41)22(13-34)50-33(31,15-35)51-32-30(43)29(42)27(40)23(48-32)14-47-24(37)8-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-6+,9-5+/t22-,23+,27+,28+,29-,30 [(2S,3S,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 724.22 11972417 BXGC0051423 Ursan-12-En-3-One C30H48O DIFWJJFSELKWGA-IPQOMUISSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1 (4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one 424.37 12306155 CHEMBL518475 BXGC0051424 Arillatose C C28H40O18 UBJZMZSYAYPPPD-OEYWCBMQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C28H40O18/c1-40-15-6-12(2-4-13(15)32)3-5-19(34)41-10-18-25(44-27-24(38)23(37)21(35)16(8-29)43-27)14(33)7-20(42-18)46-28(11-31)26(39)22(36)17(9-30)45-28/h2-6,14,16-18,20-27,29-33,35-39H,7-11H2,1H3/b5-3+/t14-,16-,17-,18-,20+,21-,22-,23+,24-,25+,26+ [(2R,3S,4R,6S)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 664.22 6325725 BXGC0051425 Combretastatin A-1 C18H20O6 YUSYSJSHVJULID-WAYWQWQTSA-N COc1cc(/C=C\c2ccc(c(c2O)O)OC)cc(c1OC)OC InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5- 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol 332.13 5458993 50090044 CHEMBL36255 BXGC0051426 ludongnin H C21H30O5 YPVJSAYFTDREBJ-ADEJXDBKSA-N CO[C@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1CC[C@H](C2)[C@@H](C3=O)C)C InChI=1S/C21H30O5/c1-12-13-5-6-14-20(11-26-18(23)21(14,9-13)16(12)22)8-4-7-19(2)10-25-17(24-3)15(19)20/h12-15,17H,4-11H2,1-3H3/t12-,13+,14-,15+,17-,19-,20+,21-/m0/s1 362.21 11268458 CHEMBL467411 BXGC0051427 n.a C26H30O7 ZIXGZQVFRYTLJJ-QGZVFWFLSA-N COc1cc2oc3cc(OC)c(c(c3c(=O)c2c(c1C[C@H](C(=C)C)O)O)CC=C(C)C)OC InChI=1S/C26H30O7/c1-13(2)8-9-15-22-19(12-21(31-6)26(15)32-7)33-20-11-18(30-5)16(10-17(27)14(3)4)24(28)23(20)25(22)29/h8,11-12,17,27-28H,3,9-10H2,1-2,4-7H3/t17-/m1/s1 454.2 BXGC0051428 dehydrochebulic acid trimethyl ester C17H16O11 OEUIKZZDJWSHAW-JWMYWAIISA-N COC(=O)/C=C(/[C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)OC)\C(=O)OC InChI=1S/C17H16O11/c1-25-9(19)5-7(15(22)26-2)11-10-6(4-8(18)12(20)13(10)21)16(23)28-14(11)17(24)27-3/h4-5,11,14,18,20-21H,1-3H3/b7-5-/t11-,14-/m0/s1 dimethyl (Z)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate 396.07 6444297 BXGC0051429 butyl fructofuranoside C10H20O6 XRGRZXPJJVQDJO-DOLQZWNJSA-N CCCCO[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO InChI=1S/C10H20O6/c1-2-3-4-15-10(6-12)9(14)8(13)7(5-11)16-10/h7-9,11-14H,2-6H2,1H3/t7-,8-,9+,10-/m1/s1 (2R,3S,4S,5R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol 236.13 13386213 CHEMBL1761960 BXGC0051430 2-Pentyn-1-ol C5H8O WLPYSOCRPHTIDZ-UHFFFAOYSA-N CCC#CCO InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,2,5H2,1H3 pent-2-yn-1-ol 84.06 80421 BXGC0051431 Artesunate C19H28O8 FIHJKUPKCHIPAT-JQXDXKTESA-N OC(=O)CCC(=O)O[C@H]1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18?,19-/m1/s1 384.18 5464098 BXGC0051432 Crinamine C17H19NO4 YGPRSGKVLATIHT-GNCDUGFZSA-N CO[C@H]1C=C[C@@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17+/m0/s1 301.13 12096833 CHEMBL1221865 BXGC0051433 euglobal IIC C23H30O5 YGCRQAOHADEOEC-GGOJBBCOSA-N O=Cc1c2O[C@]3(C)C=C[C@H](C[C@@H]3Cc2c(c(c1O)C(=O)CC(C)C)O)C(C)C InChI=1S/C23H30O5/c1-12(2)8-18(25)19-20(26)16-10-15-9-14(13(3)4)6-7-23(15,5)28-22(16)17(11-24)21(19)27/h6-7,11-15,26-27H,8-10H2,1-5H3/t14-,15-,23-/m1/s1 (7R,8aR,10aS)-1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-4-carbaldehyde 386.21 11728770 50241607 CHEMBL454050 BXGC0051434 saikogenin A C30H48O4 QGNVMEXLLPGQEV-HSFRRAFJSA-N OC[C@@]12CCC(CC2=C2[C@](C[C@@H]1O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H]([C@@]3(C)CO)O)(C)C InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,21-24,31-34H,9-18H2,1-6H3/t21-,22-,23+,24+,26+,27+,28-,29-,30-/m1/s1 (3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,8-diol 472.36 99651 CHEMBL3792476 BXGC0051435 Methylervine C15H10N2O2 FDBMONUDUKGKGY-UHFFFAOYSA-N COc1ccc2c(c1)c1ccnc3c1n2c(=O)cc3 InChI=1S/C15H10N2O2/c1-19-9-2-4-13-11(8-9)10-6-7-16-12-3-5-14(18)17(13)15(10)12/h2-8H,1H3 250.07 158928 CHEMBL454057 BXGC0051436 dehydroabietylamine C20H31N JVVXZOOGOGPDRZ-NRRUETGQSA-N NC[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18?,19-,20+/m0/s1 [(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine 285.25 118215 CHEMBL3040626 BXGC0051437 Caryophyllane C15H28 SITKOPDZOGHVLY-UHFFFAOYSA-N CC1CCCC(C2C(CC1)C(C2)(C)C)C InChI=1S/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3 4,8,11,11-tetramethylbicyclo[7.2.0]undecane 208.22 177131 BXGC0051438 5,7-Dodecadiyne-1,12-diol C12H18O2 SEWYHOMCDKWYEF-UHFFFAOYSA-N OCCCCC#CC#CCCCCO InChI=1S/C12H18O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,5-12H2 dodeca-5,7-diyne-1,12-diol 194.13 560878 BXGC0051439 borapetoside A C26H34O12 GCXIISSOWSXMCD-MZYRCUENSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4([C@@]2(O)C(=O)O[C@H]4C[C@@H]2[C@@]3(C)C[C@H](OC2=O)c2ccoc2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H34O12/c1-24-8-13(11-5-6-34-10-11)35-21(31)12(24)7-17-25(2)15(24)3-4-16(26(25,33)23(32)38-17)37-22-20(30)19(29)18(28)14(9-27)36-22/h5-6,10,12-20,22,27-30,33H,3-4,7-9H2,1-2H3/t12-,13-,14+,15-,16-,17-,18+,19-,20+,22-,24+,25-,26-/m0/s1 538.21 21636215 CHEMBL1097583 BXGC0051440 10-Hydroxyligustroside C25H32O13 AHTRGGWSBFOEEG-HFLHEASMSA-N OC/C=C\1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-6,12,16,18,20-22,24-28,30-32H,7-11H2,1H3/b15-6+/t16-,18+,20+,21-,22+,24-,25-/m0/s1 methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 540.18 14756316 BXGC0051441 9,19-cycloart-23-ene-3,25-diol C30H50O2 JSPGKOBNHWTKNT-CPGXJQKCSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 442.38 5470009 CHEMBL1641872 BXGC0051442 Junicedranol C15H26O LKUBLENFVRHTGX-HYIGYNPQSA-N O[C@@H]1C[C@]23[C@@](C1(C)CC2)(C)CCCC3(C)C InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)13(3)8-9-15(12,14)10-11(13)16/h11,16H,5-10H2,1-4H3/t11-,13?,14+,15-/m1/s1 222.2 91753598 BXGC0051443 n.a C41H70O14 JLNGIEMBTZYFMD-KIKLVDQLSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(C/C=C/C(O)(C)C)C InChI=1S/C41H70O14/c1-36(2,51)12-9-13-41(8,55-35-32(49)30(47)29(46)24(54-35)19-53-34-31(48)28(45)23(44)18-52-34)20-10-14-40(7)27(20)21(42)16-26-38(5)17-22(43)33(50)37(3,4)25(38)11-15-39(26,40)6/h9,12,20-35,42-51H,10-11,13-19H2,1-8H3/b12-9+/t20-,21+,22+,23 786.48 BXGC0051444 hinokiresinol C17H16O2 VEAUNWQYYMXIRB-ZZXKWVIFSA-N C=CC(c1ccc(cc1)O)/C=C/c1ccc(cc1)O InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+ 4-[(1E)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol 252.12 5377291 CHEMBL198245 BXGC0051445 n.a C75H56O48 DPFGRTICZLREIT-FJXSXOBQSA-N O[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O) InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(102)112-16-42-59(61(119-66(103)19-3-29(78)47(91)30(79)4-19)63(74(111)115-42)121-68(105)21-7-33(82)49(93)34(83)8-21)118-73(110)26-14-40(89)53(97)57(101)58(26)114-41-15-25-45(56(100)54(41)98)44-24(13-39(88) 1724.19 16157969 BXGC0051446 pent-2-enoic acid C5H8O2 YIYBQIKDCADOSF-ONEGZZNKSA-N CC/C=C/C(=O)O InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+ (E)-pent-2-enoic acid 100.05 638122 CHEMBL115668 BXGC0051447 n.a C29H48O JYGMXNFWXCEMJG-RAKFAECUSA-N O=CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@@H]1CC(C)(C)CC2)C)C)C(C)C InChI=1S/C29H48O/c1-20(2)21-11-12-29(8)24(27(21,6)17-18-30)10-9-22-23-19-25(3,4)13-14-26(23,5)15-16-28(22,29)7/h9,18,20-21,23-24H,10-17,19H2,1-8H3/t21-,23+,24+,26+,27-,28+,29+/m0/s1 412.37 BXGC0051448 Pipercyclobutanamide A C34H38N2O6 MWYIPUPDBMGRSR-KZRNGNIQSA-N O=C([C@H]1[C@H](/C=C/c2ccc3c(c2)OCO3)[C@H]([C@@H]1c1ccc2c(c1)OCO2)/C=C\C(=O)N1CCCCC1)N1CCCCC1 InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11-/t25-,26-,32+,33+/m1/s1 (Z)-3-[(1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one 570.27 15508396 BXGC0051449 n.a C48H78O20 BNMGUJRJUUDLHW-BPSKTQDPSA-N OC[C@H]1O[C@@H](OC[C@@H]2O[C@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 974.51 BXGC0051450 n.a C24H22O14 ROQLTZUOXIQBDO-JHXDLCHDSA-O OC(=O)CC(=O)OC[C@@H]1O[C@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m0/s1 3-[[(2S,3R,4R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 536.12 46917149 CHEMBL1173160 BXGC0051451 n.a C30H48O6 VULLSLYDWNGNKZ-DJKNSPSMSA-N O[C@H]1[C@H](O)[C@]2(C)[C@@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(C)CC[C@@]1([C@@H]2[C@@](C)(O)[C@@H](C)CC1)C(=O)O)C InChI=1S/C30H48O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19-,20+,21-,22+,23-,26-,27+,28+,29-,30-/m0/s1 504.35 BXGC0051452 Revandchinone 2 C43H66O5 RNTGMQSIVNIXSZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1c2cccc(c2C(=O)c2c1cc(C)cc2O)O InChI=1S/C43H66O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-39(46)48-43-35-29-28-30-37(44)40(35)42(47)41-36(43)32-34(2)33-38(41)45/h28-30,32-33,43-45H,3-27,31H2,1-2H3 (4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl) octacosanoate 662.49 5320940 BXGC0051453 n.a C8H12N2O4 RIWIXLIHHPDVLT-RNFRBKRXSA-N O[C@H](c1cncc(n1)C)[C@H](C(O)O)O InChI=1S/C8H12N2O4/c1-4-2-9-3-5(10-4)6(11)7(12)8(13)14/h2-3,6-8,11-14H,1H3/t6-,7-/m1/s1 200.08 BXGC0051454 Celaphanol B C18H22O5 KJOVGUXTTUZJSJ-QZTJIDSGSA-N OC[C@@]1(C)CCC[C@]2(C1=C(O)C(=O)c1c2cc(c(c1)O)OC)C InChI=1S/C18H22O5/c1-17(9-19)5-4-6-18(2)11-8-13(23-3)12(20)7-10(11)14(21)15(22)16(17)18/h7-8,19-20,22H,4-6,9H2,1-3H3/t17-,18-/m1/s1 (1S,4aR)-7,10-dihydroxy-1-(hydroxymethyl)-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthren-9-one 318.15 15511428 BXGC0051455 n.a C24H32O7 DKDZAXYDXAEVQH-RKKXOHMHSA-N CC(C(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@@H](OC(=O)[C@@]32O[C@@H]3CCC(C1=O)(C)C)c1ccoc1)C InChI=1S/C24H32O7/c1-13(2)21(26)29-18-10-14(3)16-11-17(15-7-9-28-12-15)30-22(27)24(16)19(31-24)6-8-23(4,5)20(18)25/h7,9,12-14,16-19H,6,8,10-11H2,1-5H3/t14-,16+,17-,18+,19-,24+/m1/s1 432.21 BXGC0051456 7-Demethoxyegonol-9(Z),12(Z)Linoleate C36H46O5 AABHSZUTAUSICN-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2 InChI=1S/C36H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h6-7,9-10,20-23,25-27H,2-5,8,11-19,24,28H2,1H3/b7-6-,10-9- 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate 558.33 56600472 50355397 CHEMBL1834807 BXGC0051457 alpha-Dihydrorosefuran C10H16O OBWLQYFNTCZMSR-JTQLQIEISA-N CC(=CC[C@@H]1OCC=C1C)C InChI=1S/C10H16O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6,10H,5,7H2,1-3H3/t10-/m0/s1 (2S)-3-methyl-2-(3-methylbut-2-enyl)-2,5-dihydrofuran 152.12 101600447 BXGC0051458 Interiorin D C29H28O8 CDTXQJPXMUPNAK-HSXJTKSKSA-N COC1=C(OC)C23C(=CC1=O)C[C@H](C)[C@H]([C@@H](c1c3c(OC2)c2c(c1)OCO2)OC(=O)c1ccccc1)C InChI=1S/C29H28O8/c1-15-10-18-11-20(30)24(32-3)27(33-4)29(18)13-34-26-22(29)19(12-21-25(26)36-14-35-21)23(16(15)2)37-28(31)17-8-6-5-7-9-17/h5-9,11-12,15-16,23H,10,13-14H2,1-4H3/t15-,16+,23-,29?/m0/s1 504.18 101938316 BXGC0051459 ulexone A C25H24O5 ZPJWXFWZRLIDMC-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C)O)C InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-20(27)22-23(28)18(13-29-24(17)22)15-6-8-21-16(11-15)9-10-25(3,4)30-21/h5-6,8-13,26-27H,7H2,1-4H3 3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one 404.16 14583600 CHEMBL461062 BXGC0051460 2,3,5,10,11,11abeta-Hexahydro-1,1-dimethyl-8-(1-methylethyl)-1H-dibenzo[a,d]cyclohepten-7-ol C20H28O GSLVTONCLQJXSA-SFHVURJKSA-N CC(c1cc2CC[C@H]3C(=CCCC3(C)C)Cc2cc1O)C InChI=1S/C20H28O/c1-13(2)17-11-14-7-8-18-15(6-5-9-20(18,3)4)10-16(14)12-19(17)21/h6,11-13,18,21H,5,7-10H2,1-4H3/t18-/m0/s1 (6aR)-7,7-dimethyl-3-propan-2-yl-5,6,6a,8,9,11-hexahydrodibenzo[3,2-[7]annulen-2-ol 284.21 14587208 BXGC0051461 xylomaticin C37H68O7 ZACKUCYGTZWFCP-HJMUGZSYSA-N CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-14-16-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33+,34+,35+,36+/m0/s1 (2S)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one 624.5 10077684 CHEMBL507669 BXGC0051462 n.a C40H60O13 MUUBBCBSCRKBGH-PWZRIPBOSA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@H]1CC2=CC[C@H]3[C@@H]([C@@]2(C[C@@H]1O)C)CC[C@H](C3=O)c1ccoc1C InChI=1S/C40H60O13/c1-19-24(12-13-47-19)25-10-11-27-26(37(25)44)9-8-23-14-30(29(42)18-40(23,27)5)51-34-17-32(46-7)39(22(4)50-34)53-33-15-28(41)38(21(3)49-33)52-35-16-31(45-6)36(43)20(2)48-35/h8,12-13,20-22,25-36,38-39,41-43H,9-11,14-18H2,1-7H3/t20-,21-,22 748.4 BXGC0051463 6,6,7-Trimethyl-3-octyne-2,5-dione C11H16O2 UJBNAMSJNYDAJG-UHFFFAOYSA-N CC(=O)C#CC(=O)C(C(C)C)(C)C InChI=1S/C11H16O2/c1-8(2)11(4,5)10(13)7-6-9(3)12/h8H,1-5H3 6,6,7-trimethyloct-3-yne-2,5-dione 180.12 538570 BXGC0051464 Tupichinol C C15H14O3 YXMLGIGHGPSEKA-CQSZACIVSA-N Oc1ccc(cc1)[C@H]1CCc2c(O1)cc(cc2)O InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m1/s1 (2R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol 242.09 11064571 50320309 CHEMBL463804 BXGC0051465 chikusetsusaponin V C48H76O19 NFZYDZXHKFHPGA-JFKAIZNVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5 956.5 118987124 BXGC0051466 n.a C46H76O18 MNJMFMOAMCOUES-LMQVOCTOSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H76O18/c1-20(19-58-41-38(55)36(53)33(50)29(17-47)61-41)9-14-46(57-6)21(2)31-28(64-46)16-27-25-8-7-23-15-24(10-12-44(23,4)26(25)11-13-45(27,31)5)60-43-40(37(54)34(51)30(18-48)62-43)63-42-39(56)35(52)32(49)22(3)59-42/h7,20-22,24-43,47-56H,8-19H2 916.5 BXGC0051467 Orthosiphol Z C22H28O7 BPJCFHARVKYGQI-XFRCGTSASA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C InChI=1S/C22H28O7/c1-7-20(5)9-12(24)16-21(6)10-13(29-11(2)23)17(26)19(3,4)14(21)8-15(25)22(16,28)18(20)27/h7,10,14-16,25,28H,1,8-9H2,2-6H3/t14-,15+,16+,20-,21-,22-/m0/s1 [(4aR,4bR,7R,8aR,9R,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-2,5,8-trioxo-6,9,10,10a-tetrahydro-4bH-phenanthren-3-yl] acetate 404.18 11090752 BXGC0051468 Diellagic acid 4-rhamnosylglucopyranoside C40H30O24 FGPADURWDAOPIH-FDACYMLBSA-N O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COc2cc3c(=O)oc4c5c3c(c2O)oc(=O)c5cc(c4O)O)[C@H]([C@@H]([C@H]1O)O)O)C)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O InChI=1S/C40H30O24/c1-7-30(27(49)29(51)39(57-7)58-15-5-11-20-18-9(36(53)63-34(20)25(15)47)3-13(42)22(44)32(18)61-38(11)55)64-40-28(50)26(48)23(45)16(59-40)6-56-14-4-10-19-17-8(35(52)62-33(19)24(14)46)2-12(41)21(43)31(17)60-37(10)54/h2-5,7,16,23,26-30,39-5 894.11 11968423 BXGC0051469 (+)-Magnolin C23H28O7 MFIHSKBTNZNJIK-RZTYQLBFSA-N COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1 (3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 416.18 169234 CHEMBL519926 BXGC0051470 7-O-Methylaloesin C20H24O9 CNMGVPHFWMWCGL-XGWLOPGHSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc(c2c1oc(CC(=O)C)cc2=O)C InChI=1S/C20H24O9/c1-8-4-12(27-3)15(20-18(26)17(25)16(24)13(7-21)29-20)19-14(8)11(23)6-10(28-19)5-9(2)22/h4,6,13,16-18,20-21,24-26H,5,7H2,1-3H3/t13-,16-,17+,18-,20+/m1/s1 7-methoxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 408.14 5319505 BXGC0051471 Farnochrol C26H34O5 CYGFGZXXQOQUBI-NKFKFSAASA-N COc1cc2ccc(=O)oc2c(c1OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)OC InChI=1S/C26H34O5/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-30-25-22(28-5)17-21-13-14-23(27)31-24(21)26(25)29-6/h9,11,13-15,17H,7-8,10,12,16H2,1-6H3/b19-11+,20-15+ 6,8-dimethoxy-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one 426.24 6440748 BXGC0051472 n.a C32H44O16 VNXFGKATJSGRMH-GZAMBYBRSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)CC(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h11,13,15-16,18-21,23-26,28,33,36-40H,6-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23 684.26 BXGC0051473 Methyl di-alpha-L-rhamnoside C13H24O9 ZIWJTDXGUWDLMS-PPEYGNTFSA-N CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C13H24O9/c1-4-6(14)7(15)9(17)13(20-4)22-11-5(2)21-12(19-3)10(18)8(11)16/h4-18H,1-3H3/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-/m0/s1 (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol 324.14 5319595 BXGC0051474 KULINONE C30H48O2 YORJEFOAAXJWIS-QOXWJFHWSA-N CC(=CCC[C@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)C InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-24,26,31H,9,11,13-18H2,1-8H3/t20-,21+,23+,24+,26-,28-,29+,30-/m1/s1 (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 440.37 44567124 CHEMBL464491 BXGC0051475 n.a C23H24O10 FYPLZVVQSPMLPL-DODNOZFWSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O10/c1-29-12-5-3-11(4-6-12)15-9-14(25)19-16(30-2)7-13(8-17(19)32-15)31-23-22(28)21(27)20(26)18(10-24)33-23/h3-9,18,20-24,26-28H,10H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 460.14 BXGC0051476 n.a C20H28O6 YOGMRMRYMHICAC-XASCANQDSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]3[C@]1([C@]2(C)[C@@H](O)[C@@H]([C@@H]3C)O)C)C)O InChI=1S/C20H28O6/c1-8-6-11(21)15(23)18(3)10(8)7-12-19(4)13(17(25)26-12)9(2)14(22)16(24)20(18,19)5/h6,9-10,12-16,22-24H,7H2,1-5H3/t9-,10+,12-,13-,14-,15-,16+,18-,19+,20-/m1/s1 364.19 BXGC0051477 Fisetinidol-(4alpha,6)-cathechin C30H26O11 SESBFFBADRRLTM-BUEDJVDESA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-3-4-15-23(9-14)41-30(13-2-6-18(33)20(35)8-13)28(39)25(15)26-21(36)11-24-16(27(26)38)10-22(37)29(40-24)12-1-5-17(32)19(34)7-12/h1-9,11,22,25,28-39H,10H2/t22-,25-,28-,29+,30+/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 562.15 10325532 50447856 CHEMBL3114755 BXGC0051478 (+)-Usnic Acid C18H16O7 WEYVVCKOOFYHRW-SFHVURJKSA-N CC(=O)C1=C(O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1 (9bR)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one 344.09 478125 CHEMBL367881 BXGC0051479 Concinnoside D C48H75NO17 HCPJVMUCDGEUPL-KJFQBVHNSA-N CC(=N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)O)C)C)O InChI=1S/C48H75NO17/c1-21(50)49-32-36(57)35(56)26(20-62-41-38(34(55)25(52)19-61-41)66-40-37(58)33(54)24(51)18-60-40)63-39(32)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)31-17-48(23,42(59)65-31)29(53)16-47(22,46)8/h9,23-41,51-58H,10 937.5 15812667 CHEMBL1765594 BXGC0051480 pseudo-ginsenoside RT C36H62O10 PSOUXXNNRFNUAY-ICKHAABJSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@]4(C)CC[C@@H]([C@H]4[C@@H](C[C@@H]3[C@@]3([C@@H]2C(C)(C)[C@@H](O)CC3)C)O)[C@]2(C)CC[C@H](O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O10/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8)14-11-24(46-36)32(3,4)43)9-13-34(25,6)35(22,7)16-20(29(31)33)44-30-28(42)27(41)26(40)21(17-37)45-30/h18-30,37-43H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,30+,33+,34+, 654.43 21633074 CHEMBL447942 BXGC0051481 cyclo(TyrPhe) C18H18N2O3 GRWVBLRIPRGGPD-HOTGVXAUSA-N Oc1ccc(cc1)C[C@@H]1N=C(O)[C@@H](N=C1O)Cc1ccccc1 InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1 (3S,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione 310.13 11438306 1ED CHEMBL191426 BXGC0051482 (13R)-14alpha-Hydroxypimara-7,15-diene-18-oic acid C20H30O3 DKZUGBXOAOLWAX-ZWDFGCBGSA-N C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)[C@H]1O InChI=1S/C20H30O3/c1-5-18(2)12-9-14-13(16(18)21)7-8-15-19(14,3)10-6-11-20(15,4)17(22)23/h5,7,14-16,21H,1,6,8-12H2,2-4H3,(H,22,23)/t14-,15+,16+,18-,19+,20+/m0/s1 318.22 102375494 CHEMBL3590335 BXGC0051483 n.a C54H80O24 GEYQRPFTIAUWJM-IZDSGHFGSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C)C(C InChI=1S/C54H80O24/c1-21-33(60)37(64)39(66)45(71-21)76-41-36(63)29(75-48-42(35(62)28(19-55)74-48)77-46-40(67)38(65)34(61)22(2)72-46)20-70-47(41)73-27-16-25-24(50(6,7)44(27)68)12-13-30-51(8)17-26(57)43(52(51,9)18-32(59)53(25,30)10)54(11,69)31(58)14-15-49(4 1112.5 BXGC0051484 10,13-Octadecadienoic acid C18H32O2 ZODRLJLUCBBQSJ-UHFFFAOYSA-N CCCCC=CCC=CCCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6,8-9H,2-4,7,10-17H2,1H3,(H,19,20) octadeca-10,13-dienoic acid 280.24 54284936 BXGC0051485 n.a C25H34O9 WRUJLWFLDOUUHV-OURPBVHVSA-N OC[C@@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H34O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,19-32H,5-6,11-14H2/t19-,20-,21+,22-,23+,24+,25-/m1/s1 478.22 BXGC0051486 n.a C21H36N2O ZCBATDUBXUJVRC-VDYCWRBZSA-N OC[C@]12CC[C@H]3[C@@H]([C@@H]1CC[C@H]2[C@@H](N)C)CC=C1[C@]3(C)CC[C@H](C1)N InChI=1S/C21H36N2O/c1-13(22)17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-24/h3,13,15-19,24H,4-12,22-23H2,1-2H3/t13-,15+,16-,17-,18-,19-,20-,21-/m0/s1 332.28 BXGC0051487 Methyl helicterilate C40H56O6 ZPQZGHAQCJAOQE-UHFFFAOYSA-N COC(=O)C12CCC3(C(=CCC4C3(C)CCC3C4(C)CCC(C3(C)C)OC(=O)C)C2CC(CC1)(C)C)COC(=O)c1ccccc1 InChI=1S/C40H56O6/c1-26(41)46-32-17-18-37(6)30(36(32,4)5)16-19-38(7)31(37)15-14-28-29-24-35(2,3)20-21-39(29,34(43)44-8)22-23-40(28,38)25-45-33(42)27-12-10-9-11-13-27/h9-14,29-32H,15-25H2,1-8H3 methyl 10-acetyloxy-6a-(benzoyloxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 632.41 5319672 BXGC0051488 methylophiopogonanone B C19H20O5 UFMAZRUMVFVHLY-CYBMUJFWSA-N COc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)c(c(c2C)O)C InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1 (3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one 328.13 46886723 CHEMBL1098293 BXGC0051489 n.a C29H48O XSZORHZOJFLYHY-YKIWEWNFSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h14,18,20-25,27,30H,3,8-13,15-17H2,1-2,4-7H3/t20-,21+,22+,23-,24+,25+,27+,28-,29+/m1/s1 412.37 BXGC0051490 (1S,2S)-1-(4-Methoxyphenyl)-2-(beta-D-glucopyranosyloxy)-1-propanol C16H24O8 JYWSARFDLXXOHT-QMTLHMFBSA-N OC[C@H]1O[C@@H](O[C@H]([C@H](c2ccc(cc2)OC)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11+,12+,13+,14-,15+,16+/m0/s1 (2R,3R,4S,5S,6R)-2-[(1S,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 344.15 10958868 BXGC0051491 Anhydromicromonal C40H54O2 FXJMSBSQWHKYLZ-CKTNFUTISA-N O=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)\C)/CC[C@H]1C(=CC=CC1(C)C)C InChI=1S/C40H54O2/c1-30(17-12-18-32(3)22-24-38-34(5)27-36(42)28-40(38,8)9)15-10-11-16-31(2)19-13-21-35(29-41)23-25-37-33(4)20-14-26-39(37,6)7/h10-22,24,26,29,36-37,42H,23,25,27-28H2,1-9H3/b11-10+,17-12+,19-13+,24-22+,30-15+,31-16+,32-18+,35-21-/t36-,37+/m (2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethyl-2-[2-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]heptadeca-2,4,6,8,10,12,14,16-octaenal 566.41 21773679 BXGC0051492 Karakoline C22H35NO4 HKQZUYOVMYOFIT-DAKPKMGASA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](CC23)[C@@]1(O)C[C@@H]([C@H]2CC4C1[C@H]2O)OC)O InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19?,20+,21+,22-/m1/s1 377.26 11957575 CHEMBL2112847 BXGC0051493 Gomisin G C30H32O9 OFDWKHIQKPKRKY-DSASHONVSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@]([C@H]2OC(=O)c2ccccc2)(C)O)C)cc(c(c1OC)OC)OC InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 536.2 14992067 CHEMBL515928 BXGC0051494 Rel-Pentazocine C19H27NO VOKSWYLNZZRQPF-NIKGAXFTSA-N CC(=CCN1CC[C@@]2([C@@H]([C@H]1Cc1c2cc(cc1)O)C)C)C InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1 285.21 9669 50407300 CHEMBL397705 BXGC0051495 1,24-tetracosanediol diferulate C44H66O8 JVYGWGTXGGTEAZ-WWQQVGJXSA-N COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C44H66O8/c1-49-41-35-37(25-29-39(41)45)27-31-43(47)51-33-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-34-52-44(48)32-28-38-26-30-40(46)42(36-38)50-2/h25-32,35-36,45-46H,3-24,33-34H2,1-2H3/b31-27+,32-28+ 24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 722.48 11967021 CHEMBL443415 BXGC0051496 Glycyrrhisoflavanone C21H20O6 OTJMSWBNEUNNEW-CQSZACIVSA-N COc1cc(O)cc2c1C(=O)[C@H](CO2)c1cc(O)c2c(c1)C=CC(O2)(C)C InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3/t14-/m1/s1 (3S)-7-hydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)-5-methoxy-2,3-dihydrochromen-4-one 368.13 14131423 BXGC0051497 n.a C43H74O10 OLZOWEKSQLSTQR-UOMZNOSJSA-N CCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,36-37,40-44,47-49H,3-4,6,8-10,12,15,19-35H2,1-2H3/b7-5-,13-11- 750.53 BXGC0051498 Karakoline C22H35NO4 HKQZUYOVMYOFIT-FUHAYFRMSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34[C@H]1[C@H](C[C@@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4C1[C@H]2O)OC)O InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16+,17?,18+,19-,20+,21+,22-/m1/s1 377.26 24867506 BXGC0051499 n.a C29H50O KZJWDPNRJALLNS-JHXIUNCFSA-N CC[C@@H](C(C)C)CC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25+,26+,27+,28+,29-/m1/s1 (3S,8S,9S,10R,13R,14S,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 122411793 BXGC0051500 villosol C10H16O4 RPOWAISXPHIEJS-XAVNFNALSA-N O=C1OC[C@H]2[C@@H]([C@H]1C)C[C@@H]([C@@]2(C)O)O InChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6-,7+,8+,10+/m1/s1 (4R,4aS,6S,7S,7aR)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one 200.1 11074397 CHEMBL2152450 BXGC0051501 indole-5-carboxylic acid C9H7NO2 IENZCGNHSIMFJE-UHFFFAOYSA-N OC(=O)c1ccc2c(c1)cc[nH]2 InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12) 1H-indole-5-carboxylic acid 161.05 74280 4ZV CHEMBL2018158 BXGC0051502 Mecambridine C22H25NO6 RJZGHQFMKACAHM-UHFFFAOYSA-N COc1cc2CN3CCc4c(C3Cc2c(c1OC)CO)c(OC)c1c(c4)OCO1 InChI=1S/C22H25NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-7,16,24H,4-5,8-11H2,1-3H3 399.17 633984 BXGC0051503 n.a C14H20O3 JNUNRBYCGBPDEZ-RISCZKNCSA-N CC(=CCCC(=O)[C@H]1CC(=O)C(=C[C@@H]1O)C)C InChI=1S/C14H20O3/c1-9(2)5-4-6-12(15)11-8-13(16)10(3)7-14(11)17/h5,7,11,14,17H,4,6,8H2,1-3H3/t11-,14+/m1/s1 236.14 BXGC0051504 n.a C30H28N6O6S4 IMGTYEJTVRXGLW-CHNFQBAUSA-N O=C1N(C)[C@@]2(C)SS[C@@]31N(C2=O)[C@H]1[C@@]([C@H]3O)(c2c(N1)cccc2)[C@]12c3ccccc3N[C@H]1N1[C@]3([C@@H]2O)SS[C@](C1=O)(N(C3=O)C)C InChI=1S/C30H28N6O6S4/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26+,27+,28+,29-,30+/m 696.1 BXGC0051505 (25R)-3beta-[4-O-[2-O-beta-D-Glucopyranosyl-3-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-xylopyranosyl)-beta-D-glucopyranosyl]-beta-D-galactopyranosyloxy]-5alpha-spirostan-2alpha-ol C56H92O27 NKJKUGAKHPNGTM-GZMVBOFVSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1 InChI=1S/C56H92O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-26-24-7-6-23-12-28(27(60)14-55(23,5)25(24)9-10-54(26,34)4)75-51-45(71)41(67)46(32(17-59)78-51)80-53-48(82-52-44(70)40(66)36(62)30(15-57)76-52)47(38(64)31(16-58)77-53)81-49-42(68)37(63)33(19-72- 1196.58 71716476 CHEMBL2337723 BXGC0051506 24-Methylenecycloartanol C31H52O BDHQMRXFDYJGII-UHFFFAOYSA-N C=C(C(C)C)CCC(C1CCC2(C1(C)CCC13C2CCC2C3(C1)CCC(C2(C)C)O)C)C InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3 440.4 544165 BXGC0051507 Olean-13(18)-ene-2beta,3beta-diol C30H50O2 OVPNXMAUIWWJFL-QHPUVITPSA-N O[C@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-23-28(6)18-21(31)24(32)26(3,4)22(28)11-12-30(23,29)8/h21-24,31-32H,9-18H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 (2S,3R,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-2,3-diol 442.38 101686479 BXGC0051508 n.a C58H98O26 UEBIBJSWHIZNCA-MUXWUWCSSA-N OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@H]3[C@@]2(C)CC[C@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)42(70)39(67)31(80-51)23-76-52-47(40(68)30(21-61)78-52)82-49-44(72)36(64)27(63)22-75-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(71)38(66)29(20-60)79-53)83-5 1210.63 BXGC0051509 5,7a-Dihydro-1,4,4,7aalpha-tetramethyl-4H-indene C13H18 XOFDOXJFXCEFDE-ZDUSSCGKSA-N CC1=CC=C2[C@@]1(C)C=CCC2(C)C InChI=1S/C13H18/c1-10-6-7-11-12(2,3)8-5-9-13(10,11)4/h5-7,9H,8H2,1-4H3/t13-/m0/s1 (7aS)-1,4,4,7a-tetramethyl-5H-indene 174.14 101599337 BXGC0051510 N-methylalbine C15H22N2O QEFLZWOIQICVRH-VNHYZAJKSA-N C=CCCN1C[C@H]2C[C@@H](C1)[C@@H]1N(C2)C=CC(=O)C1 InChI=1S/C15H22N2O/c1-2-3-5-16-9-12-7-13(11-16)15-8-14(18)4-6-17(15)10-12/h2,4,6,12-13,15H,1,3,5,7-11H2/t12-,13+,15-/m1/s1 246.17 160872 BXGC0051511 Dodecatriene C12H20 YTPLVOOAFADQJP-JEGFTUTRSA-N CCCCCC/C=C/C=C/C=C InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h3,5,7,9,11H,1,4,6,8,10,12H2,2H3/b7-5+,11-9+ (3E,5E)-dodeca-1,3,5-triene 164.16 5367416 BXGC0051512 1beta,2-O-(4,6-Dihydroxy-5-methoxy-1,2-phenylenecarbonyl)-3-O,6-O-bis(3,4,5-trihydroxybenzoyl)-1-deoxy-beta-D-glucopyranose C28H24O17 LASUFZXDCFZCRI-BDUOHZCHSA-N COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]1OC2=O)OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C28H24O17/c1-41-22-15(33)6-10-17(21(22)37)23-25(45-28(10)40)24(44-27(39)9-4-13(31)19(35)14(32)5-9)20(36)16(43-23)7-42-26(38)8-2-11(29)18(34)12(30)3-8/h2-6,16,20,23-25,29-37H,7H2,1H3/t16-,20-,23+,24+,25+/m1/s1 [(2R,3R,4S,4aS,10bS)-3,8,10-trihydroxy-9-methoxy-6-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trihydroxybenzoate 632.1 102314951 BXGC0051513 3-(2,3,4-trimethoxyphenyl)acrylic acid C12H14O5 ZYOPDNLIHHFGEC-FNORWQNLSA-N COc1c(/C=C/C(=O)O)ccc(c1OC)OC InChI=1S/C12H14O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b7-5+ (E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid 238.08 735841 BXGC0051514 Ballonigrinone C20H22O5 BAQUTBLEBXGWDT-LFGUQSLTSA-N O=C1C(=C(CCc2ccoc2)[C@@]2([C@H]3[C@@H]1OC(=O)[C@@]3(C)C(=O)CC2)C)C InChI=1S/C20H22O5/c1-11-13(5-4-12-7-9-24-10-12)19(2)8-6-14(21)20(3)17(19)16(15(11)22)25-18(20)23/h7,9-10,16-17H,4-6,8H2,1-3H3/t16-,17-,19-,20+/m1/s1 342.15 21596484 BXGC0051515 3-(2,4-Dimethylphenyl)-2-Methylquinazolin-4-One C17H16N2O MPMDMUROZIYIIM-UHFFFAOYSA-N Cc1ccc(c(c1)C)n1c(C)nc2c(c1=O)cccc2 InChI=1S/C17H16N2O/c1-11-8-9-16(12(2)10-11)19-13(3)18-15-7-5-4-6-14(15)17(19)20/h4-10H,1-3H3 3-(2,4-dimethylphenyl)-2-methylquinazolin-4-one 264.13 63382 CHEMBL1577701 BXGC0051516 (23E)-3beta,25-Dihydroxytirucallane-8,23-diene-7-one C30H48O3 HGMDURCSONKDEI-XQEGXIPOSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C InChI=1S/C30H48O3/c1-19(10-9-14-26(2,3)33)20-11-17-30(8)25-21(12-16-29(20,30)7)28(6)15-13-24(32)27(4,5)23(28)18-22(25)31/h9,14,19-20,23-24,32-33H,10-13,15-18H2,1-8H3/b14-9+/t19-,20-,23-,24-,28+,29-,30+/m0/s1 (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 456.36 44478413 CHEMBL1078419 BXGC0051517 (4R)-4,4aalpha,5,6,7,7aalpha,8,9-Octahydro-4alpha,8alpha-dihydroxy-6,6,8-trimethylazuleno[5,6-c]furan-1(3H)-one C15H22O4 UUZWMJQAEYBHAO-AYIJCJCZSA-N O[C@H]1C2=C(C[C@@]([C@H]3[C@@H]1CC(C3)(C)C)(C)O)C(=O)OC2 InChI=1S/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3/t9-,11+,12+,15+/m0/s1 (5R,5aR,8aS,9R)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one 266.15 13995410 BXGC0051518 1,4-dideoxy-1,4-imino-(2-o-beta-d-glucopyranosyl)-d-arabinitol C11H21NO8 KCSBPSPWZAGWAF-SJXPRXMESA-N OC[C@H]1NC[C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C11H21NO8/c13-2-4-7(15)5(1-12-4)19-11-10(18)9(17)8(16)6(3-14)20-11/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-/m1/s1 (2R,3R,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 295.13 9971719 CHEMBL470268 BXGC0051519 Dubiin C22H30O6 NRXALCWIVBLUAS-YJXIWDTCSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@]23[C@@H]1[C@@](C)(CCC2)C(=O)OC3)(O)CCc1cocc1 InChI=1S/C22H30O6/c1-14-11-17(28-15(2)23)18-20(3)7-4-8-21(18,13-27-19(20)24)22(14,25)9-5-16-6-10-26-12-16/h6,10,12,14,17-18,25H,4-5,7-9,11,13H2,1-3H3/t14-,17-,18+,20-,21-,22-/m1/s1 390.2 44537526 BXGC0051520 n.a C23H32O6 XXIRTXUCHORMJM-AMOZVIJVSA-N CC(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@H]2[C@H]2[C@H]1[C@@]1(C)CC[C@H](C[C@@H]1CC2=O)OC(=O)C InChI=1S/C23H32O6/c1-12(24)28-15-7-8-22(3)14(9-15)10-17(26)20-16-5-6-19(27)23(16,4)11-18(21(20)22)29-13(2)25/h14-16,18,20-21H,5-11H2,1-4H3/t14-,15-,16+,18-,20-,21+,22+,23+/m1/s1 404.22 BXGC0051521 2'-acetylacteoside C31H38O16 ALERZNQPBWWLMW-OMRKUVHCSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C InChI=1S/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28-,29+, [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 666.22 21629996 BXGC0051522 Apigenin 5-O-beta-D-glucopyranoside C21H20O10 ZFPMFULXUJZHFG-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 432.11 14730806 CHEMBL3747599 BXGC0051523 n.a C26H34O7 GZNLDYYHFCFJOU-KIWSBMKASA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@H]2C[C@@H](O)[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C InChI=1S/C26H34O7/c1-13(27)32-22-21(14-4-7-20(30)31-12-14)25(3)19(29)11-18-17(26(25)23(22)33-26)6-5-15-10-16(28)8-9-24(15,18)2/h4,7,12,15-19,21-23,28-29H,5-6,8-11H2,1-3H3/t15-,16+,17-,18-,19-,21+,22-,23-,24+,25-,26-/m1/s1 458.23 BXGC0051524 Ouabain C29H44O12 LPMXVESGRSUGHW-HBYQJFLCSA-N OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 584.28 439501 DB01092 OBN 50286739 CHEMBL222863 BXGC0051525 n.a C24H28O9 DHJHGMUZKYPKJU-MRXNPFEDSA-N COc1c(Cc2c(O)c(C[C@H](C(=C)C)O)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C InChI=1S/C24H28O9/c1-9(2)16(27)8-14-20(29)13(21(30)18(12(5)26)22(14)31)7-15-23(32)17(11(4)25)19(28)10(3)24(15)33-6/h16,27-32H,1,7-8H2,2-6H3/t16-/m1/s1 460.17 BXGC0051526 2-acetaxyacorenone C17H26O3 LDEHIZSFHFOEKN-DXEWXGHRSA-N CC(=O)O[C@@H]1C[C@@H]([C@]2([C@@H]1C(C)C)CC=C(C(=O)C2)C)C InChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,10,12,15-16H,7-9H2,1-5H3/t12-,15+,16+,17-/m0/s1 [(1S,3R,4S,5S)-1,8-dimethyl-9-oxo-4-propan-2-ylspiro[4.5]dec-7-en-3-yl] acetate 278.19 10850234 CHEMBL1163507 BXGC0051527 12beta-[(Z)-2-Methyl-2-butenoyloxy]kaur-16-en-18-oic acid C25H36O4 MVZBZTPRPXSZCI-MYSJGHLLSA-N C/C=C(\C(=O)O[C@@H]1C[C@@H]2[C@]3(C[C@@H]1C(=C)C3)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O)/C InChI=1S/C25H36O4/c1-6-15(2)21(26)29-18-12-20-23(4)9-7-10-24(5,22(27)28)19(23)8-11-25(20)13-16(3)17(18)14-25/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6-/t17-,18-,19+,20+,23-,24-,25-/m1/s1 400.26 102056176 BXGC0051528 Cherimolacyclopeptide A C38H63N9O10S ODIQVZUGINLMNM-HMOMRZKASA-N CSCC[C@@H]1N=C(O)CN=C(O)[C@@H](N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H]2N(C(=O)[C@@H](N=C([C@H]3N(C(=O)[C@@H](N=C1O)CC(C)C)CCC3)O)[C@H](CC)C)CCC2)[C@H](O)C InChI=1S/C38H63N9O10S/c1-7-21(4)30-38(57)47-16-9-10-26(47)34(53)42-23(12-13-28(39)49)33(52)45-31(22(5)48)36(55)40-19-29(50)41-24(14-17-58-6)32(51)43-25(18-20(2)3)37(56)46-15-8-11-27(46)35(54)44-30/h20-27,30-31,48H,7-19H2,1-6H3,(H2,39,49)(H,40,55)(H,41,50) 837.44 11205172 BXGC0051529 glycyrrhizin C42H62O16 LPLVUJXQOOQHMX-PRRWZLHVSA-N O[C@@H]1[C@@H](OC2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)C(O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5R)-6-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxy 822.4 45358130 BXGC0051530 linderazulene C15H14O LMVGRKPOXLBIFQ-UHFFFAOYSA-N Cc1cc2occ(c2cc2c1ccc2C)C InChI=1S/C15H14O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h4-8H,1-3H3 1,5,8-trimethylazuleno[6,5-b]furan 210.1 656393 CHEMBL503851 BXGC0051531 4-METHYLPHENANTHRENE C15H12 LOCGAKKLRVLQAM-UHFFFAOYSA-N Cc1cccc2c1c1ccccc1cc2 InChI=1S/C15H12/c1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13/h2-10H,1H3 4-methylphenanthrene 192.09 13256 BXGC0051532 2-(alpha-L-Rhamnopyranosyloxy)-3-methoxy-5-(hydroxymethyl)-7H-dibenzo[a,c]cycloheptene-9-ol C23H26O8 FTFOYHIOGXYMQF-XIAJQQPNSA-N OCC1=CCc2c(c3c1cc(OC)c(c3)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)ccc(c2)O InChI=1S/C23H26O8/c1-11-20(26)21(27)22(28)23(30-11)31-19-9-17-15-6-5-14(25)7-12(15)3-4-13(10-24)16(17)8-18(19)29-2/h4-9,11,20-28H,3,10H2,1-2H3/t11-,20-,21+,22+,23-/m0/s1 (2S,3R,4R,5R,6S)-2-[[9-hydroxy-5-(hydroxymethyl)-3-methoxy-7H-dibenzo[1,3-d:3',4'-g][7]annulen-2-yl]oxy]-6-methyloxane-3,4,5-triol 430.16 102345053 BXGC0051533 Hugorosenol C20H32O2 FPJMLNAVZWUNGU-VMCOHINHSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=C[C@H](O)[C@@H](C1(C)C)O)C InChI=1S/C20H32O2/c1-6-19(4)9-10-20(5)13(12-19)7-8-14-15(20)11-16(21)17(22)18(14,2)3/h6,11,13-14,16-17,21-22H,1,7-10,12H2,2-5H3/t13-,14-,16+,17+,19-,20-/m1/s1 (2R,3S,4bR,7R,8aR,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,3-diol 304.24 24776072 CHEMBL3234208 BXGC0051534 Khonklonginol H C26H28O6 DODLFMXUTHHGIM-NRFANRHFSA-N COc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c1c(c2O)C=CC(O1)(C)C InChI=1S/C26H28O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)23(29)22-20(28)13-21(31-25(18)22)16-9-7-15(30-5)12-19(16)27/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1 (8S)-5-hydroxy-8-(2-hydroxy-4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 436.19 44179862 CHEMBL557097 BXGC0051535 Coumingine C29H47NO6 XWTLZPWVWWXKPC-OBRAGAJBSA-N CN(CCC(=O)O/C=C\1/CCC2[C@H](C1C)C(=O)CC1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)CC(O)(C)C)C InChI=1S/C29H47NO6/c1-18-19(17-35-24(32)12-14-30(7)8)9-10-20-26(18)21(31)15-22-28(4,5)23(11-13-29(20,22)6)36-25(33)16-27(2,3)34/h17-18,20,22-23,26,34H,9-16H2,1-8H3/b19-17-/t18?,20?,22?,23-,26-,29+/m0/s1 [(2S,4aR,7Z,8aS)-7-[3-(dimethylamino)propanoyloxymethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate 505.34 5316124 BXGC0051536 Caespitol C15H25Br2ClO2 ZAULPZAMCNCFDT-SYPGZIFDSA-N O[C@@H]1C[C@@H](Br)C(O[C@]1(C)[C@H]1CC[C@]([C@H](C1)Br)(C)Cl)(C)C InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,18)11(17)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15+/m0/s1 (2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol 429.99 14314413 CHEMBL500561 BXGC0051537 2-methylflavinantine C20H23NO4 DBPGJIUVRZHFCM-YWZLYKJASA-N COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3cc(OC)c(c1)OC)C InChI=1S/C20H23NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8-11,15H,5-7H2,1-4H3/t15-,20-/m0/s1 341.16 10405046 CHEMBL224744 BXGC0051538 Lycoperoside B C52H85NO23 POWISKNFFRUCCW-MHKGBWOVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)NC[C@@H](C[C@@H]3OC(=O)C)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]( InChI=1S/C52H85NO23/c1-20-12-33(68-22(3)57)52(53-15-20)21(2)34-29(76-52)14-27-25-7-6-23-13-24(8-10-50(23,4)26(25)9-11-51(27,34)5)69-47-42(66)39(63)43(32(18-56)72-47)73-49-45(75-48-41(65)38(62)36(60)30(16-54)70-48)44(37(61)31(17-55)71-49)74-46-40(64)35(59) 1091.55 101697625 BXGC0051539 (7's,8's)-5-Demethoxybilagrewin C20H20O7 FDMXJKZGHCAZAI-XCJDPYLSSA-N O=C/C=C/c1ccc2c(c1)O[C@H]([C@@H](O2)CO)c1cc(OC)c(c(c1)OC)O InChI=1S/C20H20O7/c1-24-16-9-13(10-17(25-2)19(16)23)20-18(11-22)26-14-6-5-12(4-3-7-21)8-15(14)27-20/h3-10,18,20,22-23H,11H2,1-2H3/b4-3+/t18-,20-/m0/s1 (E)-3-[(2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal 372.12 24799853 CHEMBL255298 BXGC0051540 Rhodojaponin IV C24H38O8 CLACQPZPBZLUQK-ZQSAPXNLSA-N CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2OC(=O)C)CC[C@H]3[C@@]([C@H]2[C@@]1(O)C(C)(C)[C@H](C2)O)(C)O)(C)O InChI=1S/C24H38O8/c1-12(25)31-18-10-23-11-21(5,28)14(19(23)32-13(2)26)7-8-15(23)22(6,29)16-9-17(27)20(3,4)24(16,18)30/h14-19,27-30H,7-11H2,1-6H3/t14-,15+,16+,17+,18-,19-,21-,22-,23+,24+/m1/s1 454.26 442083 BXGC0051541 pterosin B C14H18O2 SJNCSXMTBXDZQA-SECBINFHSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1 (2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one 218.13 115049 CHEMBL1728959 BXGC0051542 n.a C26H30O13 FTVKHUHJWDMWIR-LGHIDRSRSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19-,20-,21+,22-,23+,24-,25+,26-/m1/s1 550.17 BXGC0051543 n.a C33H42O8 HWSJZLASEXAONL-OQMCMOEHSA-N CC(=O)O[C@H]1[C@H](O)C2=C(C)[C@H](C[C@]2(C[C@H]2[C@@]1(C)CC[C@@H](C2=C)OC(=O)C=Cc1ccccc1)C(O)(C)C)OC(=O)C InChI=1S/C33H42O8/c1-19-24-17-33(31(5,6)38)18-26(39-21(3)34)20(2)28(33)29(37)30(40-22(4)35)32(24,7)16-15-25(19)41-27(36)14-13-23-11-9-8-10-12-23/h8-14,24-26,29-30,37-38H,1,15-18H2,2-7H3/t24-,25+,26+,29-,30+,32-,33+/m1/s1 566.29 BXGC0051544 Vibsanin T C25H36O5 ZCZKJKIOPWIFME-XWMBFTBISA-N O=C/C/1=C/C[C@](C)(C/C=C/C(O)(C)C)/C=C/[C@H]([C@]2([C@H](CC1)O2)C)OC(=O)C=C(C)C InChI=1S/C25H36O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-17,20-21,28H,8-9,13-14H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m1/s1 [(1S,4E,7S,8E,10R,11R)-4-formyl-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-10-yl] 3-methylbut-2-enoate 416.26 11441439 CHEMBL471393 BXGC0051545 2-[6-O-(alpha-L-Arabinopyranosyl)-beta-D-glucopyranosyloxy]benzoic acid methyl ester C19H26O12 VHUNCYDAXJGCLO-YAAMDAGVSA-N COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11+,12-,13+,14-,15+,16+,18-,19+/m0/s1 methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate 446.14 21770576 BXGC0051546 n.a C25H36O4 BJWJSOYJPSJWKC-MYSJGHLLSA-N C/C=C(\C(=O)O[C@H]1C(=C)[C@H]2C[C@]31CC[C@@H]1[C@@]([C@@H]3CC2)(C)CCC[C@@]1(C)C(=O)O)/C InChI=1S/C25H36O4/c1-6-15(2)21(26)29-20-16(3)17-8-9-19-23(4)11-7-12-24(5,22(27)28)18(23)10-13-25(19,20)14-17/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6-/t17-,18-,19+,20+,23-,24-,25-/m1/s1 400.26 BXGC0051547 7-Deacetyltaxayuntin D C45H48O13 CBRGTGXXUAXRGP-PAVOSUTLSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1(C([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1O)OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C InChI=1S/C45H48O13/c1-25-31(54-26(2)46)23-44(42(4,5)52)34(25)35(55-39(49)28-16-10-7-11-17-28)37(56-40(50)29-18-12-8-13-19-29)43(6)32(48)22-33-45(24-53-33,58-27(3)47)36(43)38(44)57-41(51)30-20-14-9-15-21-30/h7-21,31-33,35-38,48,52H,22-24H2,1-6H3/t31-,32-,3 796.31 5316379 BXGC0051548 (2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol C15H30O XOBNESJVGLDEKS-ZROIWOOFSA-N OCCC(CC/C=C(\CCCC(C)C)/C)C InChI=1S/C15H30O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h9,13,15-16H,5-8,10-12H2,1-4H3/b14-9- (Z)-3,7,11-trimethyldodec-6-en-1-ol 226.23 42626572 BXGC0051549 n.a C24H18O7 JTBOHUIWOZNDGR-MRXNPFEDSA-N OC(=O)C[C@@H](c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)c1ccccc1 InChI=1S/C24H18O7/c25-15-8-6-14(7-9-15)19-11-18(27)23-20(31-19)12-17(26)22(24(23)30)16(10-21(28)29)13-4-2-1-3-5-13/h1-9,11-12,16,25-26,30H,10H2,(H,28,29)/t16-/m1/s1 418.11 BXGC0051550 4-Fluorohistamine C5H8FN3 XUFCIOJVJKPFMV-UHFFFAOYSA-N NCCc1nc[nH]c1F InChI=1S/C5H8FN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9) 2-(4-fluoro-1H-imidazol-5-yl)ethanamine 129.07 541569 BXGC0051551 n.a C20H30O3 OKNGHMJLXXXEEZ-PNYRHPDPSA-N C=C[C@]1(C)C=C2CC[C@H]3[C@@]([C@H]2C[C@@H]1O)(C)CC(=O)[C@H](C3(C)C)O InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15+,16-,17+,19+,20-/m0/s1 318.22 BXGC0051552 8-oxocoptisine C19H13NO5 UCAFJBSQKXVPDX-UHFFFAOYSA-N O=c1c2c(ccc3c2OCO3)cc2n1CCc1c2cc2c(c1)OCO2 InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2 335.08 5245667 50131223 CHEMBL3612189 BXGC0051553 n.a C23H24O9 KTVCMDZMYIVGEN-HZPDHXFCSA-N COC(=O)[C@@H]([C@H](C(=O)OC)Cc1ccc2c(c1)OCO2)Cc1cc(OC)c2c(c1)OCO2 InChI=1S/C23H24O9/c1-26-19-9-14(10-20-21(19)32-12-31-20)7-16(23(25)28-3)15(22(24)27-2)6-13-4-5-17-18(8-13)30-11-29-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16-/m1/s1 444.14 BXGC0051554 clausarin C24H28O4 LMEKIDFKWUPZGE-UHFFFAOYSA-N C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc(=O)c(c2)C(C=C)(C)C)O)(C)C InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-18(25)14-11-12-24(7,8)28-20(14)17(23(5,6)10-2)19(15)27-21(16)26/h9-13,25H,1-2H2,3-8H3 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one 380.2 5315945 CHEMBL158198 BXGC0051555 Kaempferol-3-rhamnosyl glucoside-7-glucoside C33H40O20 AHMOLGSACSTQBR-LSKOLYRESA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C33H40O20/c1-10-19(38)22(41)25(44)31(47-10)52-29-17(9-35)51-33(27(46)24(29)43)53-30-21(40)18-14(37)6-13(48-32-26(45)23(42)20(39)16(8-34)50-32)7-15(18)49-28(30)11-2-4-12(36)5-3-11/h2-7,10,16-17,19-20,22-27,29,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 756.21 11968668 BXGC0051556 ferulaldehyde C10H10O3 DKZBBWMURDFHNE-UHFFFAOYSA-N O=CC=Cc1ccc(c(c1)OC)O InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal 178.06 9984 BXGC0051557 Astin N C25H32ClN5O6 PYFOIDBQDLXPDT-KNJMJIDISA-N CC[C@@H]1N=C(O)[C@@H]2CC(=CN2C(=O)[C@H](CC)N=C(C[C@@H](N=C([C@@H](N=C1O)CO)O)c1ccccc1)O)Cl InChI=1S/C25H32ClN5O6/c1-3-16-22(34)30-19(13-32)23(35)29-18(14-8-6-5-7-9-14)11-21(33)27-17(4-2)25(37)31-12-15(26)10-20(31)24(36)28-16/h5-9,12,16-20,32H,3-4,10-11,13H2,1-2H3,(H,27,33)(H,28,36)(H,29,35)(H,30,34)/t16-,17-,18+,19-,20-/m0/s1 (3S,7R,10S,13S,16S)-18-chloro-3,13-diethyl-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone 533.2 102599564 BXGC0051558 n.a C29H44O9 UGQINDOPPLYQSM-RYWKRVHZSA-N C/C=C(/C(=O)O[C@@H]1/C(=C/CC[C@@]2([C@@H]([C@H]([C@H]([C@@H]1OC(=O)C)C(C)C)OC(=O)[C@@H]([C@@H](OC(=O)C)C)C)O2)C)/C)\C InChI=1S/C29H44O9/c1-11-16(4)27(32)36-23-17(5)13-12-14-29(10)26(38-29)25(22(15(2)3)24(23)35-21(9)31)37-28(33)18(6)19(7)34-20(8)30/h11,13,15,18-19,22-26H,12,14H2,1-10H3/b16-11+,17-13+/t18-,19+,22+,23-,24+,25+,26-,29-/m1/s1 536.3 BXGC0051559 beta-Amyrenol C30H50O JFSHUTJDVKUMTJ-QKAPCWNWSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C)C)C InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21?,22-,23+,24-,27+,28-,29+,30+/m0/s1 (3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol 426.39 15942855 BXGC0051560 pseudostellarin A C25H35N5O6 DBUMGRDLKHIWEI-KNTRFNDTSA-N CC(C[C@@H]1N=C(O)[C@H](Cc2ccc(cc2)O)N=C(O)[C@@H]2CCCN2C(=O)CN=C([C@@H](N=C1O)C)O)C InChI=1S/C25H35N5O6/c1-14(2)11-18-23(34)27-15(3)22(33)26-13-21(32)30-10-4-5-20(30)25(36)29-19(24(35)28-18)12-16-6-8-17(31)9-7-16/h6-9,14-15,18-20,31H,4-5,10-13H2,1-3H3,(H,26,33)(H,27,34)(H,28,35)(H,29,36)/t15-,18-,19-,20-/m0/s1 (6S,9S,12S,15S)-12-[(4-hydroxyphenyl)methyl]-6-methyl-9-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone 501.26 10391309 BXGC0051561 Hesperetin-5-glucoside C22H24O11 QSLBWGKNSBMTJL-KWZJZKIMSA-N OC[C@H]1OC(Oc2cc(O)cc3c2C(=O)CC(O3)c2ccc(c(c2)O)OC)C([C@H](C1O)O)O InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14?,17-,19?,20+,21?,22?/m1/s1 7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 464.13 5318029 BXGC0051562 n.a C35H50N2O5 RXLGMGRGCDFDRC-HLAUOVNOSA-N CC(=O)O[C@@H]1C[C@@]2([C@]([C@H]1[C@H](N(C)C)C)(C)CC=C1[C@H]2C[C@@H]2OC[C@]3([C@H]2[C@@](C1)(O)CC[C@@H]3N=C(c1ccccc1)O)C)C InChI=1S/C35H50N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-13,21,25-30,40H,14-20H2,1-7H3,(H,36,39)/t21-,25-,26+,27-,28+,29+,30+,32-,33-,34+,35-/m1/s1 578.37 BXGC0051563 Claulansine B C19H19NO4 QRTQENGZUNMJFG-SZMVWBNQSA-N COc1c2[C@H](O)[C@@H]3O[C@H](c2cc2c1[nH]c1c2cccc1)OC3(C)C InChI=1S/C19H19NO4/c1-19(2)17-15(21)13-11(18(23-17)24-19)8-10-9-6-4-5-7-12(9)20-14(10)16(13)22-3/h4-8,15,17-18,20-21H,1-3H3/t15-,17-,18-/m0/s1 325.13 57409546 CHEMBL2035831 BXGC0051564 Chlorophyll A Isomer C55H73N4O5.Mg ATNHDLDRLWWWCB-DVXFRRMCSA-O COC(=O)[C@@H]1C(=O)C2=C(C)C3=Cc4[n-]c(c(c4CC)C)C=C4[NH+]C(=CC5=[NH+]C(=C1C2=N3)[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]5C)C(=C4C=C)C.[Mg+2] InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-2 895.56 46936306 BXGC0051565 6-O-arabinopyranosylglucopyranoside C19H25NO10 YYYCJNDALLBNEG-GNRUMFBNSA-N N#C[C@@H](c1ccccc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1 (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile 427.15 656493 BXGC0051566 harpagide C15H24O10 XUWSHXDEJOOIND-OWYCLSEOSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(C2C(C)(O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13+,14?,15-/m1/s1 (1S,4aS,5R)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol 364.14 54748480 BXGC0051567 n.a C36H30O16 VKWZFIDWHLCPHJ-ZRTHHSRSSA-M OC(=O)[C@H](OC(=O)C1=Cc2cc(O)c(cc2[C@@H]([C@H]1C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)[O-] InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/p-1/t29-,30-,31+,32+/m1 717.15 BXGC0051568 Rabdosiin C36H30O16 VKWZFIDWHLCPHJ-ZRTHHSRSSA-N OC(=O)[C@H](OC(=O)C1=Cc2cc(O)c(cc2[C@@H]([C@H]1C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)O InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/t29-,30-,31+,32+/m1/s1 (2R)-2-[(1S,2R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 472056 CHEMBL353926 BXGC0051569 2-O-(4-Hydroxybenzoyl)-6-O-(galloyl)-beta-D-glucopyranose C20H20O12 OQZUBZJEVMCTGO-UJRRQQMQSA-N Oc1ccc(cc1)C(=O)O[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C20H20O12/c21-10-3-1-8(2-4-10)19(28)32-17-16(26)15(25)13(31-20(17)29)7-30-18(27)9-5-11(22)14(24)12(23)6-9/h1-6,13,15-17,20-26,29H,7H2/t13-,15-,16+,17-,20-/m1/s1 [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-(4-hydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 452.1 102086065 BXGC0051570 n.a C10H14O2 VOJBXZDIFIJUKD-HYNBTVFTSA-N CC(=C)/C=C/[C@H]1OC(=O)[C@H](C1)C InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4+/t8-,9+/m0/s1 166.1 BXGC0051571 3'-epi-19-Norafroside C28H40O9 UZBSAMCTBHDKIR-APDWOXEYSA-N C[C@@H]1C[C@H](O)[C@]2([C@@H](O1)O[C@H]1[C@H](O2)C[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1)C)O InChI=1S/C28H40O9/c1-13-7-23(30)28(33)25(35-13)36-20-8-14-3-4-18-16(17(14)10-21(20)37-28)5-6-26(2)19(11-22(29)27(18,26)32)15-9-24(31)34-12-15/h9,13-14,16-23,25,29-30,32-33H,3-8,10-12H2,1-2H3/t13-,14+,16-,17+,18-,19-,20-,21-,22-,23+,25+,26-,27-,28+/m1/s1 520.27 101610816 BXGC0051572 ovalifoliolatin B C20H20O3 QOGTVHQGZNQSJZ-RQOWECAXSA-N COc1ccc2cc1Oc1ccc(cc1)CCC(=O)CC/C=C\2 InChI=1S/C20H20O3/c1-22-19-13-9-16-4-2-3-5-17(21)10-6-15-7-11-18(12-8-15)23-20(19)14-16/h2,4,7-9,11-14H,3,5-6,10H2,1H3/b4-2- 308.14 101258447 BXGC0051573 Peperphilippinin I C19H20O6 QIYGFJXYYCKUFJ-UONOGXRCSA-N COc1cc(ccc1O)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)O)O InChI=1S/C19H20O6/c1-24-18-9-11(3-5-16(18)21)6-13-10-25-19(23)14(13)7-12-2-4-15(20)17(22)8-12/h2-5,8-9,13-14,20-22H,6-7,10H2,1H3/t13-,14+/m0/s1 (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 344.13 17756535 BXGC0051574 withaphysalin M C28H34O7 GUTRJAVJYHGRQZ-BGDMQGTOSA-N CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)OC(=O)[C@]23[C@@H]1CC[C@H]3[C@H]1[C@H](CC2)[C@@]2(C)C(=O)C=C[C@@H]([C@]32[C@@H](C1)O3)O InChI=1S/C28H34O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h7-8,15-18,20-22,30H,5-6,9-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,25+,26-,27-,28-/m1/s1 482.23 10096775 CHEMBL450392 BXGC0051575 2,3-dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one C6H8O4 VOLMSPGWNYJHQQ-UHFFFAOYSA-N OC1COC(=C(C1=O)O)C InChI=1S/C6H8O4/c1-3-5(8)6(9)4(7)2-10-3/h4,7-8H,2H2,1H3 3,5-dihydroxy-6-methyl-2,3-dihydropyran-4-one 144.04 119838 BXGC0051576 EUSCAPHIC ACID B C30H46O5 PDPWDXDUMOJUCT-UWQOUJQISA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@@]23[C@]1(CC[C@@]1([C@H]3[C@](C)(O)[C@@H](CC1)C)C(=O)O)C2)C)C InChI=1S/C30H46O5/c1-18-6-12-28(23(33)34)14-15-30-16-29(30,22(28)27(18,5)35)13-8-20-24(2)10-9-21(32)25(3,17-31)19(24)7-11-26(20,30)4/h8,13,18-22,31-32,35H,6-7,9-12,14-17H2,1-5H3,(H,33,34)/t18-,19-,20-,21+,22-,24+,25+,26-,27-,28+,29-,30-/m1/s1 486.33 49831541 CHEMBL1270257 BXGC0051577 Thalicsessine C22H27NO4 SOOGRVQQQMCVQZ-YVFUZPLQSA-N OCCN1C2C3C[C@H]4C(=O)[C@H]5[C@]62CCC[C@@](C1=O)([C@H]6C(=O)C[C@@]35CC4=C)C InChI=1S/C22H27NO4/c1-11-9-21-10-14(25)16-20(2)4-3-5-22(16)17(21)15(26)12(11)8-13(21)18(22)23(6-7-24)19(20)27/h12-13,16-18,24H,1,3-10H2,2H3/t12-,13?,16-,17-,18?,20-,21+,22+/m1/s1 369.19 441762 BXGC0051578 Desglucocheirotoxol C29H44O10 UQEKVLJMBGSQGS-UHFFFAOYSA-N OCC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)C)OC1OC(C)C(C(C1O)O)O InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3 3-[5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 552.29 12309172 BXGC0051579 UstusolC C16H28O4 ZPHNAEGQIWXWGS-BFJAYTPKSA-N CO[C@@H]1C=C(CO)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CO InChI=1S/C16H28O4/c1-14(2)6-5-7-15(3)13(14)12(20-4)8-11(9-17)16(15,19)10-18/h8,12-13,17-19H,5-7,9-10H2,1-4H3/t12-,13+,15+,16-/m1/s1 (1S,4R,4aS,8aS)-1,2-bis(hydroxymethyl)-4-methoxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol 284.2 44557563 CHEMBL1080769 BXGC0051580 flavan-3-ol C15H14O2 OEIJRRGCTVHYTH-UHFFFAOYSA-N OC1Cc2ccccc2OC1c1ccccc1 InChI=1S/C15H14O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-9,13,15-16H,10H2 2-phenyl-3,4-dihydro-2H-chromen-3-ol 226.1 3707243 BXGC0051581 Tetratriacontane C34H70 GWVDBZWVFGFBCN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3 tetratriacontane 478.55 26519 BXGC0051582 Nervogenic acid C17H22O3 LSVOBJIOONAGLU-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)C(=O)O)C InChI=1S/C17H22O3/c1-11(2)5-7-13-9-15(17(19)20)10-14(16(13)18)8-6-12(3)4/h5-6,9-10,18H,7-8H2,1-4H3,(H,19,20) 4-hydroxy-3,5-bis(3-methylbut-2-enyl)benzoic acid 274.16 5320129 CHEMBL500669 BXGC0051583 MEGxp0_001712 C21H26O6 WWNYZTBMVRRLJM-GOLBOHCDSA-N COC(=O)[C@@]1(O)C=CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)C[C@H](OC1=O)c1cocc1 InChI=1S/C21H26O6/c1-19-11-15(13-7-10-26-12-13)27-17(22)14(19)6-9-20(2)16(19)5-4-8-21(20,24)18(23)25-3/h4,7-8,10,12,14-16,24H,5-6,9,11H2,1-3H3/t14-,15+,16-,19+,20-,21+/m1/s1 methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate 374.17 10452040 BXGC0051584 butyl vinyl ether C6H12O UZKWTJUDCOPSNM-UHFFFAOYSA-N CCCCOC=C InChI=1S/C6H12O/c1-3-5-6-7-4-2/h4H,2-3,5-6H2,1H3 1-ethenoxybutane 100.09 8108 CHEMBL3561125 BXGC0051585 Isohemiphloin C21H22O10 VPQWOQSQAVBHEV-VHLXACGYSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 434.12 42607891 BXGC0051586 Phthalic acid, isobutyl cyclohexylmethyl ester C19H26O4 XSKIFEUXAGUGMH-UHFFFAOYSA-N CC(COC(=O)c1ccccc1C(=O)OCC1CCCCC1)C InChI=1S/C19H26O4/c1-14(2)12-22-18(20)16-10-6-7-11-17(16)19(21)23-13-15-8-4-3-5-9-15/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3 1-O-(cyclohexylmethyl) 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate 318.18 6424063 BXGC0051587 (r)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-methoxyethyl]acrylamide C19H21NO5 RPYOBVFUJCZQDA-SFHVURJKSA-N CO[C@H](c1ccc(cc1)O)CN=C(C=Cc1ccc(c(c1)OC)O)O InChI=1S/C19H21NO5/c1-24-17-11-13(3-9-16(17)22)4-10-19(23)20-12-18(25-2)14-5-7-15(21)8-6-14/h3-11,18,21-22H,12H2,1-2H3,(H,20,23)/t18-/m0/s1 343.14 138454555 BXGC0051588 23-HYDROXYTUBOCAPSANOLIDE A C28H36O7 ZTDAKBMARSMGBP-FVMAOMGMSA-N O=C1O[C@H]([C@H](C(=C1C)C)O)[C@H]([C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1C[C@@H]1[C@]3([C@]2(C)C(=O)C=C[C@@H]3O)O1)C InChI=1S/C28H36O7/c1-12-13(2)24(32)33-23(22(12)31)14(3)27-21(34-27)11-17-15-10-20-28(35-20)19(30)7-6-18(29)26(28,5)16(15)8-9-25(17,27)4/h6-7,14-17,19-23,30-31H,8-11H2,1-5H3/t14-,15-,16+,17+,19+,20-,21-,22+,23+,25+,26+,27-,28-/m1/s1 484.25 16680371 CHEMBL389413 BXGC0051589 3-O-(3-Methoxy-4-hydroxycinnamoyl)-beta-D-fructofuranosyl 6-O-(3-methoxy-4-hydroxycinnamoyl)-alpha-D-glucopyranoside C32H38O17 CZRAPNGXDBHAHC-SOUWYMHNSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(c(c3)OC)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-26(39)28(41)29(42)31(46-23)49-32(15-34)30(27(40)22(13-33)48-32)47-25(38)10-6-17-4-8-19(36)21(12-17)44-2/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3/b9-5+,10-6+/t22-,23-,26-,27-,28+,29-,30+ 694.21 13916034 CHEMBL3581235 BXGC0051590 Pterosterone C27H44O7 UMMBJCYNGLCGEF-OAUIFJKNSA-N O[C@H](C(C)C)C[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O InChI=1S/C27H44O7/c1-14(2)18(28)12-23(32)26(5,33)22-7-9-27(34)16-10-19(29)17-11-20(30)21(31)13-24(17,3)15(16)6-8-25(22,27)4/h10,14-15,17-18,20-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,17-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 441836 CHEMBL2087151 BXGC0051591 paucinervin A C24H26O7 CZKGIKZOHGKQSQ-UHFFFAOYSA-N COc1c2Oc3cc(O)c(c(c3C(=O)Oc2cc(c1O)CC=C(C)C)O)CC=C(C)C InChI=1S/C24H26O7/c1-12(2)6-8-14-10-18-22(23(29-5)20(14)26)30-17-11-16(25)15(9-7-13(3)4)21(27)19(17)24(28)31-18/h6-7,10-11,25-27H,8-9H2,1-5H3 426.17 52949770 CHEMBL1253932 BXGC0051592 Palustrinoside C22H20O11 RXOPIWRTYRCEMW-BCWMXOPMSA-N COc1cc2oc(cc(=O)c2c(c1O)O[C@@H]1OC(C(=O)O)[C@H]([C@@H](C1O)O)O)c1ccccc1 InChI=1S/C22H20O11/c1-30-13-8-12-14(10(23)7-11(31-12)9-5-3-2-4-6-9)19(15(13)24)32-22-18(27)16(25)17(26)20(33-22)21(28)29/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18?,20?,22+/m0/s1 (3S,4S,6S)-3,4,5-trihydroxy-6-(6-hydroxy-7-methoxy-4-oxo-2-phenylchromen-5-yl)oxyoxane-2-carboxylic acid 460.1 44258409 BXGC0051593 Pterocellin A C16H16N2O3 BTUUUXQHYCECEX-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2cc1=O)CC(C)C InChI=1S/C16H16N2O3/c1-9(2)6-11-15-10(4-5-17-11)16(20)12-7-13(19)14(21-3)8-18(12)15/h4-5,7-9H,6H2,1-3H3 8-methoxy-1-(2-methylpropyl)pyrido[4,3-b]indolizine-5,7-dione 284.12 9971118 CHEMBL403751 BXGC0051594 falcarinol C17H24O UGJAEDFOKNAMQD-SXSDINLZSA-N CCCCCCC/C=C/CC#CC#C[C@@H](C=C)O InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10+/t17-/m1/s1 (3R,9E)-heptadeca-1,9-dien-4,6-diyn-3-ol 244.18 56935896 BXGC0051595 (R)-3-Methyltetradecan-2-one C15H30O BGGZXUGDWBYKMS-CQSZACIVSA-N CCCCCCCCCCC[C@H](C(=O)C)C InChI=1S/C15H30O/c1-4-5-6-7-8-9-10-11-12-13-14(2)15(3)16/h14H,4-13H2,1-3H3/t14-/m1/s1 (3R)-3-methyltetradecan-2-one 226.23 15102951 BXGC0051596 n.a C21H30O11 MSKRHKRDZMIHDS-WHKIDCEGSA-M OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H]([C@H]2C)[C@](O)(C(=O)[O-])c2c([C@H]3O)cco2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O11/c1-8-10(31-18-14(25)13(24)12(23)11(7-22)32-18)3-5-20(2)15(8)21(29,19(27)28)17-9(16(20)26)4-6-30-17/h4,6,8,10-16,18,22-26,29H,3,5,7H2,1-2H3,(H,27,28)/p-1/t8-,10+,11+,12+,13-,14+,15-,16+,18+,20-,21+/m0/s1 457.17 BXGC0051597 NEOABIETIC ACID C20H30O2 KGMSWPSAVZAMKR-ONCXSQPRSA-N CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 302.22 221118 BXGC0051598 n.a C56H90O19 YUDOHRCAEPBFBO-GRUFGRGBSA-N CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C(=CC[C@]4([C@@H]3C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]3([C@@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)6 1066.61 BXGC0051599 (6R,8S,18R)-3,8,12,16-Tetramethyl-7,18-dioxa-tricyclo[13.3.0.0*6,8*]octadeca-2,11,15-triene C20H30O2 OQGXDKRHMBRZCS-PWFXJFPMSA-N C/C/1=C\CC[C@]2(C)O[C@@H]2CC/C(=C/[C@@H]2C(=C(C)CO2)CC1)/C InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t18-,19-,20+/m1/s1 302.22 54585297 50340947 CHEMBL1761950 BXGC0051600 avrainvilloside C45H87NO9 KJILUUUMZVFMFK-QOSRUJHKSA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-45,49-51H,3-37,46H2,1-2H3/t38-,39-,42-,43+,44-,45+/m1/s1 [(2S)-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadecanoyloxypropyl] octadecanoate 785.64 11686447 CHEMBL507410 BXGC0051601 n.a C18H22O6 DNALBPBEVIWBLH-HLJJKZETSA-N C/C=C(\C(=O)OCOC/C=C/c1ccc(c(c1)OC)OC(=O)C)/C InChI=1S/C18H22O6/c1-5-13(2)18(20)23-12-22-10-6-7-15-8-9-16(24-14(3)19)17(11-15)21-4/h5-9,11H,10,12H2,1-4H3/b7-6+,13-5- 334.14 BXGC0051602 n.a C37H52O7 BGGBFMRIJOTUOF-XERJKYMNSA-N CCCCCCCCCCCCCCCC(=O)OCC(=C)[C@@H]1C=CC2=C[C@@H](OC2=O)[C@H](c2oc(C1)c(c2)C(=O)OC)C(=C)C InChI=1S/C37H52O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(38)42-25-27(4)28-20-21-29-23-32(44-36(29)39)35(26(2)3)33-24-30(37(40)41-5)31(22-28)43-33/h20-21,23-24,28,32,35H,2,4,6-19,22,25H2,1,3,5H3/t28-,32-,35-/m1/s1 608.37 BXGC0051603 Triptofordinine A2 C41H43NO12 HDEHKRKYWFVKMW-UGNWAXRJSA-N O=C(O[C@H]1CC[C@](C23C1(COC(=O)C)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1cccnc1)C(C3OC(=O)C)C(O2)(C)C)(C)O)/C=C\c1ccccc1 InChI=1S/C41H43NO12/c1-25(43)49-24-40-30(51-31(45)19-18-27-13-8-6-9-14-27)20-21-39(5,48)41(40)34(50-26(2)44)32(38(3,4)54-41)33(52-37(47)29-17-12-22-42-23-29)35(40)53-36(46)28-15-10-7-11-16-28/h6-19,22-23,30,32-35,48H,20-21,24H2,1-5H3/b19-18-/t30-,32?,33+, 741.28 5322136 BXGC0051604 curvularin C16H20O5 VDUIGYAPSXCJFC-SNVBAGLBSA-N C[C@@H]1CCCCCC(=O)c2c(CC(=O)O1)cc(O)cc2O InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3/t10-/m1/s1 (5R)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,11-dione 292.13 638958 BXGC0051605 2-Isopropyl-4-methylphenol C10H14O DSTPUJAJSXTJHM-UHFFFAOYSA-N Cc1ccc(c(c1)C(C)C)O InChI=1S/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3 150.1 78153 CHEMBL2288299 BXGC0051606 dehydroabietic acid C20H28O2 NFWKVWVWBFBAOV-LYBXBRPPSA-N OC(=O)[C@]1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19?,20-/m1/s1 (1R)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 300.21 10017708 BXGC0051607 n.a C31H44Br2O10 DDGGYVOCCJLZJL-UPXJKWKPSA-N CO[C@H](c1cc(O)c(cc1Br)Br)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)CO)C InChI=1S/C31H44Br2O10/c1-16(7-8-24(39-6)20-10-23(35)22(33)11-21(20)32)28-18(3)25-13-31(42-28)29(4,5)12-17(2)30(38,43-31)14-27(37)40-19(15-34)9-26(36)41-25/h10-11,16-19,24-25,28,34-35,38H,7-9,12-15H2,1-6H3/t16-,17+,18-,19+,24-,25-,28+,30-,31-/m0/s1 734.13 23425218 BXGC0051608 sanshool C16H25NO SBXYHCVXUCYYJT-UMYNZBAMSA-N C/C=C/C=C/C=C/CC/C=C/C(=NCC(C)C)O InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8+,13-12+ (2E,6E,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide 247.19 6506170 BXGC0051609 2alpha-[(E)-3-Methyl-5-acetoxy-3-pentenyl]-3,3-dimethyloxirane C12H20O3 ICJOOVLSDYCSCJ-MXMFLMJRSA-N CC(=O)OC/C=C(/CC[C@H]1OC1(C)C)\C InChI=1S/C12H20O3/c1-9(7-8-14-10(2)13)5-6-11-12(3,4)15-11/h7,11H,5-6,8H2,1-4H3/b9-7+/t11-/m1/s1 [(E)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-2-enyl] acetate 212.14 12701271 BXGC0051610 lappaconitine C32H44N2O8 NWBWCXBPKTTZNQ-KZWQFSGXSA-N CCN1C[C@@]2(CC[C@@H](C34C1C(C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20?,22+,23-,24+,25+,26?,27+,29-,30+,31?, 584.31 115161 BXGC0051611 Bisnorargemonine C19H21NO4 JLYWCHLTLCGOMW-MLCCFXAWSA-N COc1cc2c(cc1O)C[C@@H]1N(C2Cc2c1cc(c(c2)OC)O)C InChI=1S/C19H21NO4/c1-20-14-4-10-6-16(21)19(24-3)9-13(10)15(20)5-11-7-18(23-2)17(22)8-12(11)14/h6-9,14-15,21-22H,4-5H2,1-3H3/t14-,15?/m0/s1 327.15 44558921 CHEMBL518908 BXGC0051612 n.a C30H48O5 NYBSUQRJRBELLB-PLPWOUSCSA-N O[C@@H]1C[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@@H](O)C(C)(C)CC1)C(=O)O)(C)C InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-27(5)17(22(30)23(25)33)8-9-19-28(27,6)11-10-18-26(3,4)20(31)16-21(32)29(18,19)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20-,21+,22+,23+,27+,28+,29-,30-/m0/s1 (1R,4aR,6aS,6aS,6bR,8aS,10S,12R,12aR,14bS)-1,10,12-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 72714833 BXGC0051613 ichthyothereol C14H14O2 WFJPISZWZQHNLX-GELOPOQCSA-N CC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1O InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1 (2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-ol 214.1 6451387 BXGC0051614 n.a C21H23ClO5 SWJLTKXURNHVHE-LQTFOIFPSA-N CC[C@@H](C=C(/C=C/C1=CC2=C(Cl)C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)C)C InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9?/t12-,21+/m0/s1 390.12 BXGC0051615 stachyose C24H42O21 UQZIYBXSHAGNOE-XNSRJBNMSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 666.22 439531 CHEMBL1625803 BXGC0051616 5-Hydroxyferulic acid methyl C11H12O5 AAKKARXDZDUXHU-ONEGZZNKSA-N COC(=O)/C=C/c1cc(O)c(c(c1)OC)O InChI=1S/C11H12O5/c1-15-9-6-7(3-4-10(13)16-2)5-8(12)11(9)14/h3-6,12,14H,1-2H3/b4-3+ methyl (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate 224.07 14843288 BXGC0051617 gentisic acid 5-beta-glucoside C13H16O9 CBTFERBMQQAROP-BZNQNGANSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)C(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 316.08 10914066 CHEMBL3092660 BXGC0051618 n.a C58H72O33 KXJWMZLFSIRJLP-QJLUKVPPSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(cc1)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc InChI=1S/C58H72O33/c1-25(63)79-23-36-49(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)50(87-56-47(76)44(73)48(35(22-62)83-56)86-54-45(74)42(71)39(68)32(19-59)81-54)51(88-55-46(75)43(72)40(69)33(20-60)82-55)57(84-36)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5 1296.4 11818844 BXGC0051619 n.a C55H84O19 SQJXSGAFKJUKQM-CKAYWKKRSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C55H84O19/c1-28-46(58)37(63-8)24-43(66-28)73-48-31(4)69-45(26-39(48)65-10)74-49-30(3)68-44(25-38(49)64-9)72-47-29(2)67-42(23-36(47)57)70-35-17-18-51(6)34(22-35)16-19-54(61)40(51)27-41(71-50(59)33-14-12-11-13-15-33)52(7)53(60,32(5)56)20-21-55(52,5 1048.56 BXGC0051620 Kamebakaurinin C20H30O5 BCIUAQVTZYTSHZ-XUHSIGFGSA-N OC[C@]12CCCC([C@H]2C[C@H]([C@]23[C@H]1[C@@H](O)C[C@H]([C@H]2O)C(=C)C3=O)O)(C)C InChI=1S/C20H30O5/c1-10-11-7-12(22)15-19(9-21)6-4-5-18(2,3)13(19)8-14(23)20(15,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15-,17+,19-,20+/m0/s1 350.21 13945510 CHEMBL1165401 BXGC0051621 n.a C36H48O20 KMDNQBCHLSFQAU-JXUISTMOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C=Cc3ccc(c(c3)OC)O)O[C@H]([C@@H]2O[C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O20/c1-48-21-7-4-17(11-19(21)39)9-10-50-36-33(56-34-30(46)26(42)20(40)14-52-34)32(55-35-31(47)29(45)27(43)23(13-37)53-35)28(44)24(54-36)15-51-25(41)8-5-16-3-6-18(38)22(12-16)49-2/h3-8,11-12,20,23-24,26-40,42-47H,9-10,13-15H2,1-2H3/t20-,23-, 800.27 BXGC0051622 poriferasterol monoglucoside C35H58O6 VWDLOXMZIGUBKM-OYTRLDRLSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/ (2S,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 574.42 101689889 BXGC0051623 n.a C30H50O2 IECAHTRZCYKQKO-FDITYUHTSA-N OC[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-19-20(18-31)10-13-27(4)16-17-29(6)21(25(19)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20-,22-,23+,24-,25-,27+,28-,29+,30+/m0/s1 442.38 BXGC0051624 (+)-Menthol C10H20O NOOLISFMXDJSKH-AEJSXWLSSA-N C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1 (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol 156.15 165675 CHEMBL2106989 BXGC0051625 n.a C34H26Br4N4O8 ZDBNBLMYAGHTJD-UHFFFAOYSA-N ON=C1Cc2ccc(c(c2)Br)Oc2cc(CC(=NO)C(=O)NC=Cc3ccc(Oc4cc(CCNC1=O)cc(Br)c4O)c(Br)c3)cc(c2O)Br InChI=1S/C34H26Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-33(45)25(41-47)13-18-2-4-28(22(36)10-18)50-30-16-20(12-24(38)32(30)44)14-26(42-48)34(46)39-7-5-17/h1-5,7,9-12,15-16,43-44,47-48H,6,8,13-14H2,(H,39,46)(H,40,45) 933.85 BXGC0051626 Hispanonic acid C20H24O4 LNCVWXIEKBWIDP-YSGRDPCXSA-N OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC1=C2CCc2c(C1=O)occ2)C InChI=1S/C20H24O4/c1-19-9-3-10-20(2,18(22)23)15(19)7-5-13-14(19)6-4-12-8-11-24-17(12)16(13)21/h8,11,15H,3-7,9-10H2,1-2H3,(H,22,23)/t15-,19-,20+/m1/s1 328.17 20056040 BXGC0051627 n.a C19H24O9 WVSIBFDYALDOEO-NAGDPZCQSA-N O=C1C=C([C@@H](O1)[C@]1(C)C[C@H]2[C@]34[C@H]1[C@](O)(OC3)[C@@H](O)[C@H]([C@@]4(O)[C@@H](C(=O)O2)O)C)C InChI=1S/C19H24O9/c1-7-4-10(20)28-13(7)16(3)5-9-17-6-26-19(25,15(16)17)11(21)8(2)18(17,24)12(22)14(23)27-9/h4,8-9,11-13,15,21-22,24-25H,5-6H2,1-3H3/t8-,9+,11+,12-,13-,15+,16+,17+,18-,19-/m1/s1 396.14 BXGC0051628 beta-Cuparenol C15H22O SRSPZMSNYAVIMD-DZGCQCFKSA-N O[C@@H]1C[C@](C(C1)(C)C)(C)c1ccc(cc1)C InChI=1S/C15H22O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8,13,16H,9-10H2,1-4H3/t13-,15+/m0/s1 (1S,4S)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-ol 218.17 101324800 BXGC0051629 letestuianin B C21H22O6 BWHPKBOLJFNCPW-YJNULWIISA-N COc1cc(CCC(=O)/C=C(/C=C/c2ccc(c(c2)OC)O)\O)ccc1O InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-13,22,24-25H,4,8H2,1-2H3/b7-3+,16-13- (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one 370.14 5372374 CHEMBL518119 BXGC0051630 Schizonepetoside D C16H26O7 JOKDHQYGCOQQKW-UHFFFAOYSA-N OCC1OC(OCC(=C)C2CCC(CC2=O)C)C(C(C1O)O)O InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,10,12-17,19-21H,2-7H2,1H3 5-methyl-2-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]cyclohexan-1-one 330.17 46173962 BXGC0051631 Senegose O C60H74O34 VNQMKDAIXQEVQA-XPHWWFBNSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(cc1)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C InChI=1S/C60H74O34/c1-26(64)81-23-37-50(89-56-47(76)44(73)41(70)34(20-61)84-56)46(75)49(78)58(86-37)90-52-51(88-40(69)18-13-29-11-16-32(67)33(19-29)80-3)38(24-82-27(2)65)87-59(53(52)91-57-48(77)45(74)42(71)35(21-62)85-57)94-60(25-83-39(68)17-12-28-9-14-31 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S 1338.41 10374233 BXGC0051632 n.a C3HBr2IO2 HBOKCGOLNUAKOF-UHFFFAOYSA-N BrC(=C(C(=O)O)I)Br InChI=1S/C3HBr2IO2/c4-2(5)1(6)3(7)8/h(H,7,8) 353.74 BXGC0051633 3-Hydroxycoriaceolide C30H46O3 PWZMNBAVCHYMBK-FMMUPTMQSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]13[C@H]2CC(C)(C)[C@H](C1)OC3=O)C)C InChI=1S/C30H46O3/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19)17-23(25)33-24(30)32/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1 454.34 21594250 BXGC0051634 Heteropappussaponin 5 C57H92O27 PLJSZTWPKCIBLG-YAHQMLFPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O InChI=1S/C57H92O27/c1-23-40(80-45-37(69)33(65)27(62)18-75-45)41(81-49-43(72)56(74,21-60)22-77-49)39(71)47(78-23)82-42-34(66)28(63)19-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-46-38(70)36(68)35(67)29(17-58)79-46)53(5,20-59)30 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihyd 1208.58 101660735 BXGC0051635 Parvisoflavone B C20H16O6 YKYNYMQDXOWMDT-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)8-16-17(18(12)23)19(24)13(9-25-16)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3 7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one 352.09 14550385 CHEMBL469632 BXGC0051636 Isorhamnetin 4'-glucoside C22H22O12 VTDBDVABTGGRMO-IXQPCOCWSA-N OCC1O[C@H](Oc2ccc(cc2OC)c2oc3cc(O)cc(c3c(=O)c2O)O)C(C([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14?,16-,18?,20?,22+/m1/s1 3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 478.11 44259381 BXGC0051637 Triptogelin G-1 C26H34O5 DQWLBHRONRCNFM-FAIVHPIASA-N CC(=O)O[C@H]1CC[C@H]([C@]23[C@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C[C@H](C2)C(O3)(C)C)C InChI=1S/C26H34O5/c1-17-11-13-21(29-18(2)27)25(5)22(15-20-16-26(17,25)31-24(20,3)4)30-23(28)14-12-19-9-7-6-8-10-19/h6-10,12,14,17,20-22H,11,13,15-16H2,1-5H3/b14-12+/t17-,20-,21+,22+,25+,26+/m1/s1 426.24 14805984 CHEMBL1796142 BXGC0051638 paraherquamide C28H35N3O5 UVZZDDLIOJPDKX-ITKQZBBDSA-N CN1C(=O)[C@]23C[C@@H]4[C@]1(CN2CC[C@@]3(C)O)C[C@]1(C4(C)C)C(=Nc2c1ccc1c2OC=CC(O1)(C)C)O InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-/m0/s1 493.26 156934 BXGC0051639 n.a C20H26O6 NNYNSZLGEMFPBE-FFSNNMGASA-N C/C=C(/C(=O)OC/C/1=C\[C@@H](O)[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)\CO InChI=1S/C20H26O6/c1-4-15(10-21)20(24)25-11-14-7-5-6-12(2)8-17-18(16(22)9-14)13(3)19(23)26-17/h4,6,9,16-18,21-22H,3,5,7-8,10-11H2,1-2H3/b12-6+,14-9-,15-4+/t16-,17+,18+/m1/s1 362.17 BXGC0051640 5alpha-Stigmastan-3,6-dione C29H48O2 HMMVBUVVQLUGQA-IOZYOOAWSA-N CC[C@@H](C(C)C)CC[C@H](C1CCC2[C@]1(C)CCC1C2CC(=O)C2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22?,23?,24?,25?,26?,28-,29-/m1/s1 (10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione 428.37 10025616 BXGC0051641 2,4-heptadienal C7H10O SATICYYAWWYRAM-VNKDHWASSA-N CC/C=C/C=C/C=O InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+ (2E,4E)-hepta-2,4-dienal 110.07 5283321 CHEMBL2269080 BXGC0051642 sarmentosine C11H17NO7 FWAYDNJCBHNWQD-JBWLPIRVSA-N OC[C@H]1O[C@@H](OC/C=C(\C#N)/CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1 (E)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile 275.1 5281123 BXGC0051643 Thalicminine C20H15NO6 GOQUMRHFJDDYAU-UHFFFAOYSA-N COc1cc2c(cc1OC)C(=O)c1c3c2c2OCOc2c(c3ccn1)OC InChI=1S/C20H15NO6/c1-23-12-6-10-11(7-13(12)24-2)17(22)16-14-9(4-5-21-16)18(25-3)20-19(15(10)14)26-8-27-20/h4-7H,8H2,1-3H3 365.09 167534 CHEMBL450614 BXGC0051644 Salignamine C23H37NO BXZCGDYGWHAPIP-DNHGYLRESA-N CN[C@H](C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC)C InChI=1S/C23H37NO/c1-15(24-4)19-8-9-20-18-7-6-16-14-17(25-5)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,8,15,17-18,20-21,24H,7,9-14H2,1-5H3/t15-,17-,18-,20-,21-,22-,23+/m0/s1 (1S)-1-[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylethanamine 343.29 11393774 50421633 CHEMBL136611 BXGC0051645 Micrifokienoxane B C30H48O3 YLRBQSHMAKWGAM-IQKBEGMZSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3[C@@H](C)[C@@H](CC1)C)CO2)C)C InChI=1S/C30H48O3/c1-19-7-13-29-16-15-28(6)27(5)12-8-21-25(3,11-10-23(32)26(21,4)17-31)22(27)9-14-30(28,33-18-29)24(29)20(19)2/h9,14,19-24,31-32H,7-8,10-13,15-18H2,1-6H3/t19-,20+,21-,22-,23+,24-,25+,26+,27-,28+,29-,30+/m1/s1 456.36 44559114 CHEMBL463205 BXGC0051646 (-)-Tamariscol C15H26O JOARPSTUQGJONT-VQJWOFKYSA-N CC(=C[C@@]1(O)[C@@H](C)CC[C@H]2[C@H]1CC[C@@H]2C)C InChI=1S/C15H26O/c1-10(2)9-15(16)12(4)6-7-13-11(3)5-8-14(13)15/h9,11-14,16H,5-8H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1 (1S,3aR,4R,5S,7aR)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ol 222.2 14828890 BXGC0051647 cyclo(prolylalanyl) C8H12N2O2 WSLYCILIEOFQPK-WDSKDSINSA-N OC1=N[C@@H](C)C(=O)N2[C@H]1CCC2 InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6-/m0/s1 (3S,8aS)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 168.09 13879951 CHEMBL2023636 BXGC0051648 Phaeocaulisin J C12H18O3 ZRAWYUAGCGVSLC-GRYCIOLGSA-N O=C1CC[C@H]2[C@@](C(=C1)C)(O)CC[C@]2(C)O InChI=1S/C12H18O3/c1-8-7-9(13)3-4-10-11(2,14)5-6-12(8,10)15/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1 (3S,3aR,8aS)-3,8a-dihydroxy-3,8-dimethyl-2,3a,4,5-tetrahydro-1H-azulen-6-one 210.13 71725781 CHEMBL2386508 BXGC0051649 Shizukaol P C40H44O14 XUMNAHFUIBEFRS-GPQOOTECSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C([C@@H]([C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C=C(\C)/COC(=O)CCC(=O)OC1)O)[C@@H]1[C@H]2C1)C)/C InChI=1S/C40H44O14/c1-15-8-26(43)53-14-39(49)22-10-21(22)37(3)23(39)11-20-18(13-52-25(42)7-6-24(41)51-12-15)36(48)54-40(20)30-27(16(2)35(47)50-5)32(45)34(46)38(4)19-9-17(19)28(29(30)38)31(44)33(37)40/h8,17,19,21-23,30-31,33-34,44,46,49H,6-7,9-14H2,1-5H3/b 748.27 102280533 BXGC0051650 4-chloro-2,3-dimethylhexa-1,3-diene C8H13Cl RIDCARBEKJXPKS-BQYQJAHWSA-N CC/C(=C(\C(=C)C)/C)/Cl InChI=1S/C8H13Cl/c1-5-8(9)7(4)6(2)3/h2,5H2,1,3-4H3/b8-7+ (3E)-4-chloro-2,3-dimethylhexa-1,3-diene 144.07 5372749 BXGC0051651 Cedryl acetate C17H28O2 OETMLOBORLMQPE-YIUHCBHRSA-N CC(=O)O[C@]1(C)CC[C@@H]2[C@]31CC[C@H]([C@@H](C3)C2(C)C)C InChI=1S/C17H28O2/c1-11-6-9-17-10-13(11)15(3,4)14(17)7-8-16(17,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,16-,17+/m1/s1 264.21 54146524 CHEMBL3727698 BXGC0051652 stachydrine C7H13NO2 CMUNUTVVOOHQPW-LURJTMIESA-O OC(=O)[C@@H]1CCC[N+]1(C)C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1 (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid 144.1 448301 PBE BXGC0051653 n.a C20H21NO5 BZJWIBFUENZRJZ-KBPBESRZSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c2OCOc2cc3[C@H](CN1C)O InChI=1S/C20H21NO5/c1-21-8-14(22)12-7-17-20(26-9-25-17)19-11-6-16(24-3)15(23-2)5-10(11)4-13(21)18(12)19/h5-7,13-14,22H,4,8-9H2,1-3H3/t13-,14-/m0/s1 355.14 BXGC0051654 (4S,5S)-3-Methylene-4-(3-oxobutyl)-5-[(3S,4R)-2-methyl-3-hydroxy-4-chloro-5-oxo-1-cyclopentenyl]tetrahydrofuran-2-one C15H17ClO5 JWUMTWYVBGJABK-TWJQMWNJSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1C1=C(C)[C@@H]([C@H](C1=O)Cl)O InChI=1S/C15H17ClO5/c1-6(17)4-5-9-7(2)15(20)21-14(9)10-8(3)12(18)11(16)13(10)19/h9,11-12,14,18H,2,4-5H2,1,3H3/t9-,11+,12-,14-/m0/s1 (4S,5S)-5-[(3S,4R)-4-chloro-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one 312.08 12097070 BXGC0051655 n.a C15H20O8 WVKOWKLLVMFWGV-UXXRCYHCSA-N OC[C@H]1O[C@@H](OCC(=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O8/c1-21-9-4-2-8(3-5-9)10(17)7-22-15-14(20)13(19)12(18)11(6-16)23-15/h2-5,11-16,18-20H,6-7H2,1H3/t11-,12-,13+,14-,15-/m1/s1 328.12 BXGC0051656 Madhusalmone C40H36O16 FFVBCRJYIPNWDG-UHFFFAOYSA-N COc1c2OCOc3cc4occ(c(=O)c4c(c3OCOc2cc2c1c(=O)c(co2)c1cc(OC)c(c(c1)OC)OC)OC)c1cc(OC)c(c(c1)OC)OC InChI=1S/C40H36O16/c1-43-25-9-19(10-26(44-2)35(25)47-5)21-15-51-23-13-29-37(39(49-7)31(23)33(21)41)55-17-54-30-14-24-32(40(50-8)38(30)56-18-53-29)34(42)22(16-52-24)20-11-27(45-3)36(48-6)28(12-20)46-4/h9-16H,17-18H2,1-8H3 772.2 102072575 BXGC0051657 6-Hydroxykaempferol-7-O-glucoside C21H20O12 IYEWEDZIDUAUTD-HSOQPIRZSA-N OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(cc4)O)c(c(=O)c3c(c2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-11-14(25)17(28)19(30)21(33-11)32-10-5-9-12(15(26)13(10)24)16(27)18(29)20(31-9)7-1-3-8(23)4-2-7/h1-5,11,14,17,19,21-26,28-30H,6H2/t11-,14-,17+,19-,21-/m1/s1 3,5,6-trihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 5318240 CHEMBL462992 BXGC0051658 1-(1-Hydroxy-6,8-Dimethoxy-3-Methylnaphthalen-2-Yl)Ethanone C15H16O4 FHHUIFBQMMGHQW-UHFFFAOYSA-N COc1cc(OC)cc2c1c(O)c(c(c2)C)C(=O)C InChI=1S/C15H16O4/c1-8-5-10-6-11(18-3)7-12(19-4)14(10)15(17)13(8)9(2)16/h5-7,17H,1-4H3 1-(1-hydroxy-6,8-dimethoxy-3-methylnaphthalen-2-yl)ethanone 260.1 12478854 CHEMBL3355661 BXGC0051659 1-Benzhydryl-3-[4-(methoxy-quinolin-8-ylamino)-pentyl]-urea C30H33N3O2 IKHVNSQXSIEHOC-UHFFFAOYSA-N COc1cc(NC(CCCN=C(Nc2cccc(c2)Cc2ccccc2)O)C)c2c(c1)cccc2 InChI=1S/C30H33N3O2/c1-22(32-29-21-27(35-2)20-25-14-6-7-16-28(25)29)10-9-17-31-30(34)33-26-15-8-13-24(19-26)18-23-11-4-3-5-12-23/h3-8,11-16,19-22,32H,9-10,17-18H2,1-2H3,(H2,31,33,34) 1-(3-benzylphenyl)-3-[4-[(3-methoxynaphthalen-1-yl)amino]pentyl]urea 467.26 49771751 BXGC0051660 Endo-Atropine C17H23NO3 RKUNBYITZUJHSG-VFSICIBPSA-N OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1 [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate 289.17 154417 CHEMBL2449003 BXGC0051661 ent-abyssinone II C20H20O4 NLTOTZSPOYWSSP-LJQANCHMSA-N CC(=CCc1cc(ccc1O)[C@H]1CC(=O)c2c(O1)cc(cc2)O)C InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m1/s1 (2R)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 324.14 7330518 CHEMBL1688178 BXGC0051662 Cerleaside A C30H44O8 SWTJRDUVJNXNMX-FDZAREAZSA-N CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@H]([C@@H]1O)C InChI=1S/C30H44O8/c1-16-23(32)25(35-4)24(33)26(37-16)38-19-6-9-28(2)18(14-19)5-11-30-12-7-20(17-13-22(31)36-15-17)29(3,27(30)34)10-8-21(28)30/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,23-,24-,25+,26-,28-,29+,30-/m0/s1 532.3 101338814 BXGC0051663 n.a C48H76O19 MGLPJLQSMVLSIC-DOBHJXPZSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@]5(C(=C[C@H]([C@H]6[C@@]5(C)CC[C@H]5[C@]6(C)CC[C@H](C5(C)C)O)O)[C@@H]4CC(C(=O)C3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H76O19/c1-20-29(53)31(55)34(58)40(63-20)66-37-24(18-49)64-39(36(60)33(37)57)62-19-25-30(54)32(56)35(59)41(65-25)67-42(61)48-14-13-46(7)21(22(48)16-43(2,3)28(52)17-48)15-23(50)38-45(6)11-10-27(51)44(4,5)26(45)9-12-47(38,46)8/h15,20,22-27,29-41, 956.5 BXGC0051664 Floralginsenoside Ta C36H60O10 WASDVSJZUWYOKU-ZWRGRXQVSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC(=O)C(=C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O10/c1-18(2)20(38)10-14-36(8,46-31-29(44)28(43)27(42)23(17-37)45-31)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(41)32(3,4)30(33)22(40)16-35(24,34)7/h19,21-31,37,39-44H,1,9-17H2,2-8H3/t19-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+ (6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-1-en-3-one 652.42 46224641 CHEMBL583814 BXGC0051665 n.a C20H32O4 NZMHIKFTAXRIDL-HFTJROMGSA-N OC[C@@]1(C)CCC[C@]2([C@@H]1[C@H](O)C[C@H]([C@]2(O)CCc1cocc1)C)C InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17-,18-,19+,20-/m1/s1 (1R,3R,4R,4aS,8S,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol 336.23 BXGC0051666 Maslinic Acid C30H48O4 MDZKJHQSJHYOHJ-LLICELPBSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 472.36 73659 50175892 CHEMBL201515 BXGC0051667 bullatacin C37H66O7 MBABCNBNDNGODA-KIKLSCMKSA-N CCCCCCCCCC[C@@H](C1CC[C@@H](O1)[C@@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCC(CC1=CC(OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30?,31-,32+,33?,34+,35+,36-/m0/s1 4-[(13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 622.48 42607502 BXGC0051668 5'-methoxyhydnocarpin C26H22O10 NIOAGUZTTGFPGK-ILBGXUMGSA-N OC[C@H]1Oc2c(OC)cc(cc2O[C@@H]1c1ccc(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C26H22O10/c1-32-19-5-12(3-4-15(19)29)25-23(11-27)36-26-21(33-2)6-13(7-22(26)35-25)18-10-17(31)24-16(30)8-14(28)9-20(24)34-18/h3-10,23,25,27-30H,11H2,1-2H3/t23-,25-/m1/s1 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]chromen-4-one 494.12 5281879 CHEMBL328060 BXGC0051669 machilin D C20H24O5 WCFYXOLUODJLKB-AATRIKPKSA-N C/C=C/c1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O)C InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+ 4-[1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2-methoxyphenol 344.16 5936610 BXGC0051670 Beta-Nimolactone C23H30O5 AJBUFFHLKFFHRG-RPHKCIOSSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)O[C@]1(CC3)C)(C)C=CC(=O)C2(C)C InChI=1S/C23H30O5/c1-13(24)27-18-11-15-20(2,3)17(25)8-9-21(15,4)14-7-10-22(5)16(23(14,18)6)12-19(26)28-22/h8-9,12,14-15,18H,7,10-11H2,1-6H3/t14-,15+,18-,21-,22+,23-/m1/s1 386.21 52952437 CHEMBL1774416 BXGC0051671 16-Hydroxy-19,20-epoxy-kaurane C20H32O2 DIMVZXNOGGKCPZ-RFGBOTRGSA-N C[C@@]1(O)CC23CC1CCC3[C@@]13[C@H](CC2)[C@@](C)(CCC1)COC3 InChI=1S/C20H32O2/c1-17-7-3-8-20(13-22-12-17)15(17)6-9-19-10-14(4-5-16(19)20)18(2,21)11-19/h14-16,21H,3-13H2,1-2H3/t14?,15-,16?,17+,18-,19?,20+/m1/s1 304.24 24893884 BXGC0051672 gardenoin C C31H42O6 FJVVMVXJORAJAZ-WIOZPYIDSA-N COC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3[C@H]([C@@H]3[C@H]1C(=C)C(=O)O3)O)(C)CC[C@@H]2[C@@H](Cc1occ(c1)C)C)C InChI=1S/C31H42O6/c1-17-13-20(36-15-17)14-18(2)21-7-9-29(5)26-24(33)25-23(19(3)27(34)37-25)30(10-8-22(32)35-6)16-31(26,30)12-11-28(21,29)4/h13,15,18,21,23-26,33H,3,7-12,14,16H2,1-2,4-6H3/t18-,21-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 510.3 44627503 CHEMBL1076828 BXGC0051673 Tridecanedial C13H24O2 LUUDAJQADHSYHX-UHFFFAOYSA-N O=CCCCCCCCCCCCC=O InChI=1S/C13H24O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15/h12-13H,1-11H2 tridecanedial 212.18 544162 BXGC0051674 Transilin C22H22O12 LKXBGSZMRNJAST-UKWZQOBBSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O12/c1-31-21-17(28)15-12(26)5-9(32-22-19(30)18(29)16(27)14(7-23)34-22)6-13(15)33-20(21)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22-/m1/s1 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 478.11 15595751 CHEMBL260805 BXGC0051675 Fukinone C15H24O HMLGXKHWABZSIS-XUJVJEKNSA-N CC(=C1C[C@@]2(C)[C@H](C)CCC[C@H]2CC1=O)C InChI=1S/C15H24O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h11-12H,5-9H2,1-4H3/t11-,12+,15+/m1/s1 (4aS,5R,8aS)-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one 220.18 11368014 BXGC0051676 Supinine C15H25NO4 DRVWTOSBCBKXOR-MONRWBKMSA-N CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(O)C)O)C InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11?,13-,15-/m0/s1 [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 283.18 6326108 BXGC0051677 n.a C12H10O2S2 RYNWFAWQDCCKQU-JTQLQIEISA-N OC[C@H](C#Cc1csc(c1)c1cccs1)O InChI=1S/C12H10O2S2/c13-7-10(14)4-3-9-6-12(16-8-9)11-2-1-5-15-11/h1-2,5-6,8,10,13-14H,7H2/t10-/m0/s1 250.01 BXGC0051678 Dodecanoic acid (23E)-25-hydroxy-5alpha-cycloarta-23-ene-3beta-yl ester C42H72O3 BIRNPJCAAKNGGH-JNUUMGRKSA-N CCCCCCCCCCCC(=O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](C/C=C/C(O)(C)C)C)C InChI=1S/C42H72O3/c1-9-10-11-12-13-14-15-16-17-20-36(43)45-35-24-27-41-30-42(41)29-28-39(7)32(31(2)19-18-25-37(3,4)44)23-26-40(39,8)34(42)22-21-33(41)38(35,5)6/h18,25,31-35,44H,9-17,19-24,26-30H2,1-8H3/b25-18+/t31-,32-,33+,34+,35+,39-,40+,41-,42+/m1/s1 624.55 44566686 CHEMBL451759 BXGC0051679 3,4,8,9,10-pentahydroxydibenzo(b,d)pyran-6-one C13H8O7 ZELMDXUEWHBWPN-UHFFFAOYSA-N Oc1cc2c(=O)oc3c(c2c(c1O)O)ccc(c3O)O InChI=1S/C13H8O7/c14-6-2-1-4-8-5(3-7(15)9(16)11(8)18)13(19)20-12(4)10(6)17/h1-3,14-18H 3,4,8,9,10-pentahydroxybenzo[c]chromen-6-one 276.03 18504424 BXGC0051680 6,6'-Dimethoxygossypol C32H38O8 PFGITRZALMGEQG-UHFFFAOYSA-N COc1c(O)c(OC)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(OC)c(c(c2C(C)C)OC)O)C(C)C InChI=1S/C32H38O8/c1-13(2)19-17-11-15(5)21(25(33)23(17)31(39-9)27(35)29(19)37-7)22-16(6)12-18-20(14(3)4)30(38-8)28(36)32(40-10)24(18)26(22)34/h11-14,33-36H,1-10H3 2-(1,7-dihydroxy-6,8-dimethoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-6,8-dimethoxy-3-methyl-5-propan-2-ylnaphthalene-1,7-diol 550.26 5316861 BXGC0051681 Bonaroside C40H77NO10 KNARYUCFPVYOGC-BBBSYOMNSA-N CCCCCC/C=C/CCCCCCCC(=NC(C(C(CCCCCCCC(CCCCCC)O)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C40H77NO10/c1-3-5-7-9-10-11-12-13-14-15-16-20-24-28-35(45)41-32(30-50-40-39(49)38(48)37(47)34(29-42)51-40)36(46)33(44)27-23-19-17-18-22-26-31(43)25-21-8-6-4-2/h11-12,31-34,36-40,42-44,46-49H,3-10,13-30H2,1-2H3,(H,41,45)/b12-11+/t31?,32?,33?,34-,3 (E)-N-[3,4,12-trihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadec-9-enamide 731.55 11136363 BXGC0051682 n.a C21H30O6 GONLGJQVJGQQBZ-DSKWWVGFSA-N C/C=C(\C(=O)O[C@@H](C(=C)c1ccc(c(c1O)O)C)C[C@H](C(OC)(C)C)O)/C InChI=1S/C21H30O6/c1-8-12(2)20(25)27-16(11-17(22)21(5,6)26-7)14(4)15-10-9-13(3)18(23)19(15)24/h8-10,16-17,22-24H,4,11H2,1-3,5-7H3/b12-8-/t16-,17-/m1/s1 378.2 BXGC0051683 1-O-Acetyl britannilactone C17H24O5 QKUFZFLZBUSEHN-MCJOIMHTSA-N CC(=O)OCCCC(C1=C(C)C[C@@H]2[C@H]([C@H]1O)C(=C)C(=O)O2)C InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9?,13-,15-,16+/m1/s1 4-[(3aS,4R,7aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl acetate 308.16 102004923 BXGC0051684 nuezhenide C31H42O17 STKUCSFEBXPTAY-DTYPFZMBSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-, methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 686.24 91895359 BXGC0051685 phenethyl alcohol xylopyranosyl-(1-6)-glucopyranoside C19H28O10 ZRGXCWYRIBRSQA-BMVMOQKNSA-N O[C@H]1[C@H](OCCc2ccccc2)O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 (2R,3R,4S,5S,6R)-2-(2-phenylethoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 416.17 131129 BXGC0051686 (S)-2-amino-1-propanol C3H9NO BKMMTJMQCTUHRP-VKHMYHEASA-N C[C@@H](CO)N InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1 (2S)-2-aminopropan-1-ol 75.07 80307 2A1 CHEMBL1229871 BXGC0051687 n.a C15H24O2 LKWJJVMGCJTHQE-UNQGMJICSA-N O=CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@]2(O)C(C)C InChI=1S/C15H24O2/c1-10(2)15(17)7-6-11(3)13-5-4-12(9-16)8-14(13)15/h8-11,13-14,17H,4-7H2,1-3H3/t11-,13+,14+,15+/m1/s1 236.18 BXGC0051688 Taxuspine Y C31H38O9 WCEHDYZADWCEOC-PAXXPAFFSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C2=C(C)C(=O)C[C@]2([C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)O)OC(=O)C)C(O)(C)C InChI=1S/C31H38O9/c1-16-21(34)13-14-30(7)24(16)26(38-18(3)32)31(29(5,6)37)15-22(35)17(2)23(31)25(27(30)39-19(4)33)40-28(36)20-11-9-8-10-12-20/h8-12,21,24-27,34,37H,1,13-15H2,2-7H3/t21-,24-,25+,26-,27-,30+,31-/m0/s1 [(4R,5R,5aR,8S,9aR,10S,10aS)-5,10-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate 554.25 5321768 BXGC0051689 Spinoside A C39H56O12 UODJOGKPOAZZHT-LDAOOKBTSA-N CC(=O)O[C@H]1[C@@H](OC[C@@H](C1O)OC(=O)C)O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(O)(C)C)(O)C)(C)CC[C@@]1([C@H]2CC=C2[C@H]1C=C(C(=O)C2(C)C)O)C)C InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/ [(3S,5R,6S)-5-acetyloxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxyoxan-3-yl] acetate 716.38 6326071 BXGC0051690 Isolinderalactone C15H16O3 VXZIFOKTSURLNL-YDHLFZDLSA-N C=C[C@@]1(C)Cc2occ(c2[C@H]2[C@@H]1C(=C)C(=O)O2)C InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3/t12-,13-,15-/m0/s1 (3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one 244.11 5318587 50359989 CHEMBL1927943 BXGC0051691 ERYCIBOSIDE B C30H34O17 XDFZHOCRMUCACA-VMTFMPDUSA-N OC[C@@]1(O)CO[C@H]([C@@H]1OC(=O)c1cc(OC)c(c(c1)OC)O)OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H34O17/c1-39-16-6-13-4-5-21(32)44-15(13)9-17(16)45-28-25(36)24(35)23(34)20(46-28)10-42-29-26(30(38,11-31)12-43-29)47-27(37)14-7-18(40-2)22(33)19(8-14)41-3/h4-9,20,23-26,28-29,31,33-36,38H,10-12H2,1-3H3/t20-,23-,24+,25-,26+,28-,29-,30-/m1/s1 [(2R,3R,4R)-4-hydroxy-4-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-7-yl)oxyoxan-2-yl]methoxy]oxolan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate 666.18 46184810 CHEMBL1076768 BXGC0051692 n.a C20H26O7 RYQBYPMZWJPXAD-HYRNDGGGSA-N OC/C=C(/C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C)\CO InChI=1S/C20H26O7/c1-12-4-3-5-14(10-22)9-17-18(13(2)19(24)26-17)16(8-12)27-20(25)15(11-23)6-7-21/h4,6,9,16-18,21-23H,2-3,5,7-8,10-11H2,1H3/b12-4+,14-9-,15-6+/t16-,17+,18+/m0/s1 378.17 BXGC0051693 mamanine C15H22N2O2 JAUFYQKXSPWZRV-UHFFFAOYSA-N OCC1CC(CN2C1CCCC2)c1cccc(n1)O InChI=1S/C15H22N2O2/c18-10-12-8-11(13-4-3-6-15(19)16-13)9-17-7-2-1-5-14(12)17/h3-4,6,11-12,14,18H,1-2,5,7-10H2,(H,16,19) 6-[1-(hydroxymethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-yl]-1H-pyridin-2-one 262.17 323274 CHEMBL1970238 BXGC0051694 Dehydromelanoxin C17H16O5 WFTSRWNFCSPOAG-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2c(c1C)cc(c(c2)OC)O InChI=1S/C17H16O5/c1-9-11-7-13(19)16(21-3)8-15(11)22-17(9)10-4-5-14(20-2)12(18)6-10/h4-8,18-19H,1-3H3 2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-3-methyl-1-benzofuran-5-ol 300.1 53262822 CHEMBL1801603 BXGC0051695 n.a C20H24O4 GJTVYZYQXAMSQY-VRPLWUDZSA-N O=C1C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]([C@@H]1C)(C)CCc1cocc1 InChI=1S/C20H24O4/c1-13-16(21)10-20-12-24-18(22)15(20)4-3-5-17(20)19(13,2)8-6-14-7-9-23-11-14/h4,7,9,11,13,17H,3,5-6,8,10,12H2,1-2H3/t13-,17-,19+,20-/m1/s1 328.17 BXGC0051696 127147-EP2277881A1 C20H16O6 LJOQBYPPAKFCAK-WUXMJOGZSA-N C/C(=C\COc1c2occc2cc2c1oc(=O)cc2)/CC1C=CC(=O)O1 InChI=1S/C20H16O6/c1-12(10-15-3-5-16(21)25-15)6-8-24-20-18-14(7-9-23-18)11-13-2-4-17(22)26-19(13)20/h2-7,9,11,15H,8,10H2,1H3/b12-6+ 9-[(E)-3-methyl-4-(5-oxo-2H-furan-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one 352.09 5318396 BXGC0051697 n.a C12H15NOS CZPFYRXMRFHCLN-BQYQJAHWSA-N CSCCN=C(/C=C/c1ccccc1)O InChI=1S/C12H15NOS/c1-15-10-9-13-12(14)8-7-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,13,14)/b8-7+ (E)-N-(2-methylsulfanylethyl)-3-phenylprop-2-enamide 221.09 21729211 BXGC0051698 Cedrane-8,13-diol # C15H26O2 YULHLOUAHSEHLD-UHFFFAOYSA-N OCC1(C)C2CC3(C1CCC3C)CCC2(C)O InChI=1S/C15H26O2/c1-10-4-5-11-13(2,9-16)12-8-15(10,11)7-6-14(12,3)17/h10-12,16-17H,4-9H2,1-3H3 238.19 536384 BXGC0051699 (+)-3-Carene, 10-(acetylmethyl)- C13H20O IGPRYTURJRKOCT-UHFFFAOYSA-N CC(=O)CCC1=CCC2C(C1)C2(C)C InChI=1S/C13H20O/c1-9(14)4-5-10-6-7-11-12(8-10)13(11,2)3/h6,11-12H,4-5,7-8H2,1-3H3 4-(7,7-dimethyl-4-bicyclo[4.1.0]hept-3-enyl)butan-2-one 192.15 561019 BXGC0051700 1b-Hydroxy-3b-caffeate lup-20(29)-ene (3) C39H56O5 OMWYSPGQCDLTDG-HWGUYEGJSA-N O=C(O[C@H]1C[C@@H](O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)/C=C/c1ccc(c(c1)O)O InChI=1S/C39H56O5/c1-23(2)25-15-17-36(5)19-20-37(6)26(34(25)36)11-13-30-38(37,7)18-16-29-35(3,4)32(22-31(42)39(29,30)8)44-33(43)14-10-24-9-12-27(40)28(41)21-24/h9-10,12,14,21,25-26,29-32,34,40-42H,1,11,13,15-20,22H2,2-8H3/b14-10+/t25-,26+,29-,30-,31+,32-, 604.41 134692975 BXGC0051701 trans-Isohumulone C21H30O5 QARXXMMQVDCYGZ-QVKFZJNVSA-N CC(CC(=O)C1=C(O)[C@]([C@@H](C1=O)CC=C(C)C)(O)C(=O)CC=C(C)C)C InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21-/m1/s1 (4S,5S)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one 362.21 11175902 BXGC0051702 n.a C95H110N8O44 IOEXJNVZQGTHCX-UNMGSSLUSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]([C@@H]([C@H]2O)O)CO[C@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c3Oc4ccc(cc4)[C@@H](O[C@@H]4C[C@@H](N)[C@@H]([C@H](O4)C)O)[C@@H]4N=C([C@H](N=C([C@@H]5c(c3)cc2Oc2ccc(cc2)[C@@H](O)[C@H]2C(=N[C@@H](C(=N5)O)c3cc(O)c(c(c3)O InChI=1S/C95H110N8O44/c1-30-47(109)18-37-20-48(30)139-49-19-35(9-16-46(49)108)59(97)84(124)102-64-68(112)33-5-11-40(12-6-33)137-51-21-38-22-52(81(51)146-95-83(76(120)71(115)56(144-95)29-134-92-78(122)73(117)67(111)32(3)136-92)147-94-82(75(119)70(114)54(27 2066.66 BXGC0051703 alloin C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N OCc1cc(O)c2c(c1)C(C1OC(CO)C(C(C1O)O)O)c1c(C2=O)c(O)ccc1 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 418.13 313325 CHEMBL123026 BXGC0051704 D-Mannuronic acid C6H10O7 AEMOLEFTQBMNLQ-BYHBOUFCSA-N O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6-/m0/s1 (2S,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 194.04 657117 DB01982 MAV BXGC0051705 n.a C32H56O5 ZETJZGSUVHOFQO-LBNCRZAASA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(C)CC[C@@H]2[C@](CC[C@@H](C(O)(C)C)O)(O)C)C)C InChI=1S/C32H56O5/c1-20(33)37-26-15-16-29(6)21-12-17-31(8)24(32(9,36)19-14-25(34)28(4,5)35)13-18-30(31,7)22(21)10-11-23(29)27(26,2)3/h21-26,34-36H,10-19H2,1-9H3/t21-,22+,23-,24-,25-,26+,29+,30-,31+,32-/m0/s1 520.41 BXGC0051706 Trichokaurin C24H34O7 GLBRPJYMFLHADY-HPDGYRMISA-N CC(=O)O[C@H]1[C@@H]2C(C)(C)CC[C@H]([C@@]32COC1(O)[C@]12[C@H]3CC[C@@H](C1)C(=C)[C@H]2OC(=O)C)O InChI=1S/C24H34O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16-,17+,18+,19+,20-,22+,23-,24?/m0/s1 434.23 102004540 BXGC0051707 7-Hydroxyflavanone C15H12O3 SWAJPHCXKPCPQZ-AWEZNQCLSA-N Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccccc1 InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1 (2S)-7-hydroxy-2-phenyl-2,3-dihydrochromen-4-one 240.08 688857 DDC CHEMBL402744 BXGC0051708 Epidanshenspiroketallactone C17H16O3 DNLNYCCHXAULQA-DYZYQPBXSA-N C[C@@H]1CO[C@]2(C1)OC(=O)c1c2ccc2c1cccc2C InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17+/m0/s1 (3R,4'S)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one 268.11 102004791 BXGC0051709 Parisyunnanoside B C50H80O21 GPJHBUPSNWTUHE-VEWPCOCASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C50H80O21/c1-20(19-63-45-40(60)38(58)35(55)30(16-51)67-45)6-9-28-21(2)33-29(66-28)15-27-25-8-7-23-14-24(10-12-49(23,4)26(25)11-13-50(27,33)5)65-48-44(71-46-41(61)37(57)34(54)22(3)64-46)42(62)43(32(18-53)69-48)70-47-39(59)36(56)31(17-52)68-47/h7,2 1016.52 102004849 BXGC0051710 Isofouquierone peroxide C30H50O4 KZGHWXGDVVHWOC-FGDOMUFVSA-N OOC(/C=C/C[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)(O)C)(C)C InChI=1S/C30H50O4/c1-25(2,34-33)15-9-16-30(8,32)21-12-18-28(6)20(21)10-11-23-27(5)17-14-24(31)26(3,4)22(27)13-19-29(23,28)7/h9,15,20-23,32-33H,10-14,16-19H2,1-8H3/b15-9+/t20-,21+,22+,23-,27+,28-,29-,30+/m1/s1 (5R,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 474.37 101109523 BXGC0051711 Tigloyloxaartabsin C19H24O6 UUYOHEAYCPQMKY-UMGKDSHHSA-N C/C=C(/C(=O)O[C@H]1C[C@](C)(O)c2c([C@@H]3[C@@H]1[C@H](C)C(=O)O3)c(oc2)C)\C InChI=1S/C19H24O6/c1-6-9(2)17(20)24-13-7-19(5,22)12-8-23-11(4)15(12)16-14(13)10(3)18(21)25-16/h6,8,10,13-14,16,22H,7H2,1-5H3/b9-6+/t10-,13-,14+,16-,19-/m0/s1 348.16 102008485 BXGC0051712 Isocarneagenin C27H44O5 SMWGITAKOUTXKQ-XHMGVMJFSA-N OCC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC[C@H]3C(C1CC2)(C)[C@H](O)C[C@@H](C3)O)C InChI=1S/C27H44O5/c1-15-24-22(32-27(15)9-6-16(13-28)14-31-27)12-21-19-5-4-17-10-18(29)11-23(30)26(17,3)20(19)7-8-25(21,24)2/h15-24,28-30H,4-14H2,1-3H3/t15?,16?,17-,18-,19?,20?,21?,22?,23-,24?,25?,26?,27?/m1/s1 448.32 5318525 BXGC0051713 Isoleucine C6H13NO2 AGPKZVBTJJNPAG-UHNVWZDZSA-N CC[C@H]([C@@H](C(=O)O)N)C InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 (2S,3R)-2-azaniumyl-3-methylpentanoate 131.09 99288 IIL CHEMBL56053 BXGC0051714 n.a C26H28O15 YSXNEFJASLJGTK-NXAAMQLXSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m0/s1 580.14 BXGC0051715 [(1R,3aR,5aS,9S,11aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate C32H52O2 YRPZEELVGGPGGI-DKONABMMSA-N CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC=C1C2CCC2([C@]1(C)CC[C@@]1(C2[C@H](CC1)C(C)C)C)C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-21(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(22)29/h10,20,22-23,25-27H,11-19H2,1-9H3/t22-,23?,25?,26+,27?,29-,30-,31-,32?/m1/s1 [(1R,3aR,5aS,9S,11aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate 468.4 5320044 BXGC0051716 2-butenal C4H6O MLUCVPSAIODCQM-NSCUHMNNSA-N C/C=C/C=O InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ (E)-but-2-enal 70.04 447466 DB04381 CRD 50318489 CHEMBL1086445 BXGC0051717 JATROPHAM C5H7NO2 DORDKUBCRPNETF-BYPYZUCNSA-N O[C@H]1C=C(C(=N1)O)C InChI=1S/C5H7NO2/c1-3-2-4(7)6-5(3)8/h2,4,7H,1H3,(H,6,8)/t4-/m0/s1 (2S)-2-hydroxy-4-methyl-1,2-dihydropyrrol-5-one 113.05 5325835 BXGC0051718 Guaia-1(10),11-dien-9-one C15H22O YMXAKLYWISOQCM-UHFFFAOYSA-N CC(=C)C1CC(=O)C(=C2C(C1)C(C)CC2)C InChI=1S/C15H22O/c1-9(2)12-7-14-10(3)5-6-13(14)11(4)15(16)8-12/h10,12,14H,1,5-8H2,2-4H3 1,4-dimethyl-7-prop-1-en-2-yl-2,3,6,7,8,8a-hexahydro-1H-azulen-5-one 218.17 5317843 BXGC0051719 Ergosta-5,24(28)-diene-3beta,7alpha-diol C28H46O2 OIBDKISTMGYAJC-JEPZXVLISA-N O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)O)C1)C InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-17,19,21-26,29-30H,3,7-15H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25-,26+,27+,28-/m1/s1 (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 414.35 10949727 CHEMBL479712 BXGC0051720 n.a C15H24O4 WIRFHQRSPGKCFP-LSDHHAIUSA-N OO[C@H](C(=C)CC(=O)C=C(C)C)CC[C@@](C=C)(O)C InChI=1S/C15H24O4/c1-6-15(5,17)8-7-14(19-18)12(4)10-13(16)9-11(2)3/h6,9,14,17-18H,1,4,7-8,10H2,2-3,5H3/t14-,15+/m0/s1 268.17 BXGC0051721 9,10-Dimethoxycanthin-6-one C16H12N2O3 VKMIBFAQYHUWCU-UHFFFAOYSA-N COc1cc2c(cc1OC)c1c3n2c(=O)ccc3ncc1 InChI=1S/C16H12N2O3/c1-20-13-7-10-9-5-6-17-11-3-4-15(19)18(16(9)11)12(10)8-14(13)21-2/h3-8H,1-2H3 280.08 10446368 CHEMBL3139513 BXGC0051722 melianone C30H46O4 ZWXPNDUTGNVQEU-STEPOWRLSA-N O[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)[C@@H]1OC1(C)C InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-22,24-25,32H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,24-,25+,28+,29-,30+/m0/s1 (5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 470.34 44575793 CHEMBL486466 BXGC0051723 Chabamide I C31H36N2O6 ZBKDZFAGSBEZLG-BYSIJJKSSA-N CC(CN=C([C@@H]1[C@H](C=C[C@H]([C@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2)C(=O)N1CCCCC1)O)C InChI=1S/C31H36N2O6/c1-19(2)16-32-30(34)29-23(31(35)33-12-4-3-5-13-33)9-8-22(20-6-10-24-26(14-20)38-17-36-24)28(29)21-7-11-25-27(15-21)39-18-37-25/h6-11,14-15,19,22-23,28-29H,3-5,12-13,16-18H2,1-2H3,(H,32,34)/t22-,23-,28+,29+/m0/s1 (1S,2S,5R,6R)-5,6-bis(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide 532.26 53242460 BXGC0051724 5-Methoxyfuro[2,3-G][3]Benzoxepin C16H16O4 KXZSEWYHQCKWLI-UHFFFAOYSA-N COc1cc2cc(oc2c2c1C=COC=C2)C(O)(C)C InChI=1S/C16H16O4/c1-16(2,17)14-9-10-8-13(18-3)11-4-6-19-7-5-12(11)15(10)20-14/h4-9,17H,1-3H3 2-(5-methoxyfuro[3,2-i][3]benzoxepin-2-yl)propan-2-ol 272.1 10084612 50269162 CHEMBL501403 BXGC0051725 2,3-butadiene C6H10 RCJMVGJKROQDCB-SNAWJCMRSA-N C/C=C/C(=C)C InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,2H2,1,3H3/b5-4+ (3E)-2-methylpenta-1,3-diene 82.08 638070 BXGC0051726 n.a C24H25N5O5 PMFYDAUHYZYYJM-UHFFFAOYSA-N COc1ccc(cc1)Cc1nc(n(c1Cc1ccc(cc1O)OC)C)N=C1N=C(N(C1=O)C)O InChI=1S/C24H25N5O5/c1-28-19(12-15-7-10-17(34-4)13-20(15)30)18(11-14-5-8-16(33-3)9-6-14)25-23(28)26-21-22(31)29(2)24(32)27-21/h5-10,13,30H,11-12H2,1-4H3,(H,25,26,27,32) 463.19 BXGC0051727 Miltirone I C19H16O4 ZQSRHIJLCBOUIC-UHFFFAOYSA-N OC(=O)C1=C(C(C)C)C(=O)C(=O)c2c1ccc1c2cccc1C InChI=1S/C19H16O4/c1-9(2)14-16(19(22)23)13-8-7-11-10(3)5-4-6-12(11)15(13)18(21)17(14)20/h4-9H,1-3H3,(H,22,23) 8-methyl-3,4-dioxo-2-propan-2-ylphenanthrene-1-carboxylic acid 308.1 101493017 BXGC0051728 2-Methylpropyl Nitrite C4H9NO2 APNSGVMLAYLYCT-UHFFFAOYSA-N CC(CON=O)C InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3 2-methylpropyl nitrite 103.06 10958 CHEMBL1526886 BXGC0051729 senegasaponin b C69H102O31 FVWWKTQCICTOAX-WBESMZEQSA-N COc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@ InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99- (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(Z)-3-(4-me 1426.64 70697802 BXGC0051730 11-Hydroxyfistularin 3 C31H30Br6N4O10 KBSNOPQUQMZRHZ-SHNNIKFMSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCOc1c(Br)cc(cc1Br)[C@H](CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O)O InChI=1S/C31H30Br6N4O10/c1-47-24-16(34)8-30(26(43)21(24)36)10-18(40-50-30)28(45)38-4-3-5-49-23-14(32)6-13(7-15(23)33)20(42)12-39-29(46)19-11-31(51-41-19)9-17(35)25(48-2)22(37)27(31)44/h6-9,20,26-27,42-44H,3-5,10-12H2,1-2H3,(H,38,45)(H,39,46)/t20-,26-,27-, (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide 1091.71 21601943 BXGC0051731 n.a C12H10O4 YXCORZFYRFZUOV-VIFPVBQESA-N COc1c2O[C@H](O)C=Cc2cc2c1occ2 InChI=1S/C12H10O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6,9,13H,1H3/t9-/m0/s1 218.06 BXGC0051732 ent-16beta,17-Dihydroxy-9(11)-kauren-19-oic acid C20H30O4 QSJIZGQGHYROGD-RCUJSYDTSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC=C3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C InChI=1S/C20H30O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h5,13-14,21,24H,3-4,6-12H2,1-2H3,(H,22,23)/t13-,14+,17-,18-,19+,20+/m1/s1 334.21 23249404 BXGC0051733 Aspidinol-B C12H16O4 GJRJTYFSORWKBE-UHFFFAOYSA-N CCCC(=O)c1c(O)cc(c(c1O)C)OC InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)butan-1-one 224.1 122841 50191688 CHEMBL214690 BXGC0051734 Carnosol C20H26O4 XUSYGBPHQBWGAD-PJSUUKDQSA-N O=C1O[C@H]2C[C@@H]3[C@]1(CCCC3(C)C)c1c2cc(c(c1O)O)C(C)C InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1 330.18 442009 50213683 CHEMBL218693 BXGC0051735 n.a C26H43NO8 QZLKGEWVHZXRAM-ISJQQBSNSA-N CO[C@H]1C[C@@]2(OC)C3[C@H](C1C[C@@]3(O)C13C4C2(O)[C@@H](OC)C1[C@@](CN4CC)(CO)CCC3OC)OC InChI=1S/C26H43NO8/c1-7-27-12-22(13-28)9-8-16(32-3)25-19(22)20(34-5)26(30,21(25)27)24(35-6)11-15(31-2)14-10-23(25,29)18(24)17(14)33-4/h14-21,28-30H,7-13H2,1-6H3/t14?,15-,16?,17-,18?,19?,20-,21?,22-,23-,24+,25?,26?/m0/s1 497.3 BXGC0051736 n.a C15H22O2 ILQHRBAJJAOTHE-CABCVRRESA-N O=C1CC[C@]2(C(=C1C)C[C@](CC2)(O)C(=C)C)C InChI=1S/C15H22O2/c1-10(2)15(17)8-7-14(4)6-5-13(16)11(3)12(14)9-15/h17H,1,5-9H2,2-4H3/t14-,15+/m1/s1 (4aS,7S)-7-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-4,5,6,8-tetrahydro-3H-naphthalen-2-one 234.16 57335617 CHEMBL1949804 BXGC0051737 Rhoifolin C27H30O14 RPMNUQRUHXIGHK-DOVNQBDMSA-N OC[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27?/m0/s1 7-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 45479322 BXGC0051738 Vitexifolin E C20H32O4 KIGLIKYNKWYLIT-YJLWDSPXSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CCCC(=O)O2 InChI=1S/C20H32O4/c1-13-12-15(23-14(2)21)17-18(3,4)9-7-10-19(17,5)20(13)11-6-8-16(22)24-20/h13,15,17H,6-12H2,1-5H3/t13-,15-,17+,19+,20-/m1/s1 [(1R,3R,4R,4aS,8aS)-3,4a,8,8-tetramethyl-6'-oxospiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxane]-1-yl] acetate 336.23 21668660 BXGC0051739 Octanal C8H16O NUJGJRNETVAIRJ-COJKEBBMSA-N CCCCCCC[11CH]=O InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3/i8-1 octanal 128.12 451254 BXGC0051740 n.a C30H50O MMNYKQIDRZNIKT-JRXZUNMASA-N CC(C(=C)CC[C@H](C1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23?,24+,27+,28+,29-,30+/m1/s1 (3S,4S,5S,10S,13R,14R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 426.39 BXGC0051741 Grifolin monomethyl ether C23H34O2 OJJOUHFECGXRFJ-NWLVNBMCSA-N COc1cc(C)cc(c1C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O InChI=1S/C23H34O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-21-22(24)15-20(5)16-23(21)25-6/h9,11,13,15-16,24H,7-8,10,12,14H2,1-6H3/b18-11+,19-13+ 3-methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenol 342.26 5373218 BXGC0051742 Quercitrin-2''-gallate C28H24O15 KTTNFIOZYNBKEY-USUOZKPHSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28+/m0/s1 [(2R,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate 600.11 10393794 BXGC0051743 (Diacetoxy-benzoyloxy-hydroxy-tetramethyl-[?]yl) pyridine-3-carboxylate C32H37NO10 GTTSSNILRZPHSK-RSCAUIJKSA-N CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C InChI=1S/C32H37NO10/c1-18(34)39-22-14-15-30(5,38)32-25(41-28(37)21-13-10-16-33-17-21)23(29(3,4)43-32)24(40-19(2)35)26(31(22,32)6)42-27(36)20-11-8-7-9-12-20/h7-13,16-17,22-26,38H,14-15H2,1-6H3/t22-,23+,24-,25+,26-,30-,31-,32-/m0/s1 595.24 44598212 CHEMBL1796138 BXGC0051744 isopulegol C10H18O ZYTMANIQRDEHIO-UHFFFAOYSA-N CC1CCC(C(C1)O)C(=C)C InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3 5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol 154.14 24585 248163 CHEMBL3560085 BXGC0051745 lenticin C14H18N2O2 AOHCBEAZXHZMOR-ZDUSSCGKSA-N [O-]C(=O)[C@@H]([N+](C)(C)C)Cc1c[nH]c2c1cccc2 InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 (2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate 246.14 442106 CHEMBL2235164 BXGC0051746 5-undecyl-1,3-benzodioxole C18H28O2 WPKSHCKNVIUZMF-UHFFFAOYSA-N CCCCCCCCCCCc1ccc2c(c1)OCO2 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-16-12-13-17-18(14-16)20-15-19-17/h12-14H,2-11,15H2,1H3 5-undecyl-1,3-benzodioxole 276.21 5315124 BXGC0051747 n.a C15H26O2 CONIHLPSZDQHQB-BARDWOONSA-N OC[C@@]1(C)CCC[C@]([C@H]2[C@@H]1C=C(C)CC2)(C)O InChI=1S/C15H26O2/c1-11-5-6-12-13(9-11)14(2,10-16)7-4-8-15(12,3)17/h9,12-13,16-17H,4-8,10H2,1-3H3/t12-,13+,14-,15+/m1/s1 238.19 BXGC0051748 2alpha,3beta,6beta-Trihydroxyoleana-12-ene-28-oic acid 6-O-(4-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C48H78O19 LXNMBPCTGSWVDT-RAFDPGAQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)C[C@@H](O)[C@@H]5[C@]6(C)C[C@H]([C@@H](C5(C)C)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-28(52)30(54)33(57)40(63-20)66-36-25(18-49)64-39(35(59)32(36)56)62-19-26-29(53)31(55)34(58)41(65-26)67-42(61)48-13-11-43(2,3)15-22(48)21-9-10-27-45(6)16-24(51)38(60)44(4,5)37(45)23(50)17-47(27,8)46(21,7)12-14-48/h9,20,22-41,49-60H, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-8,10,11-trihydroxy-2,2,6a,6b,9,9,12 958.51 101103170 BXGC0051749 2,4,6-Trimethoxytoluene C10H14O3 TZPKFPYZCMHDHL-UHFFFAOYSA-N COc1cc(OC)c(c(c1)OC)C InChI=1S/C10H14O3/c1-7-9(12-3)5-8(11-2)6-10(7)13-4/h5-6H,1-4H3 1,3,5-trimethoxy-2-methylbenzene 182.09 84201 BXGC0051750 (3S)-5-[(1S,4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol C20H34O2 IERFAZQCIAZODG-PXTPFGJHSA-N C=C[C@](CC[C@H]1C(=C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)CO)(O)C InChI=1S/C20H34O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,16-17,21-22H,1-2,7-14H2,3-5H3/t16-,17+,18-,19+,20+/m0/s1 (3S)-5-[(1S,4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol 306.26 6560267 BXGC0051751 taraxasteryl acetate C32H52O2 SFEUTIOWNUGQMZ-ZHLOSDGBSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](C)C(=C)CC1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1 [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate 468.4 13889352 CHEMBL1796000 BXGC0051752 n-Propylcyclopentane C8H16 KDIAMAVWIJYWHN-UHFFFAOYSA-N CCCC1CCCC1 InChI=1S/C8H16/c1-2-5-8-6-3-4-7-8/h8H,2-7H2,1H3 propylcyclopentane 112.13 16270 BXGC0051753 stachydrine C7H13NO2 CMUNUTVVOOHQPW-UHFFFAOYSA-N [O-]C(=O)C1CCC[N+]1(C)C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3 1,1-dimethylpyrrolidin-1-ium-2-carboxylate 143.09 554 CHEMBL1986864 BXGC0051754 n.a C25H30O6 UWFRQOWLUPERFN-AYUNSBGWSA-N CC[C@H](/C=C/C(=O)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/[C@H]1C[C@H]([C@@H](O1)C(=O)O)O)C InChI=1S/C25H30O6/c1-3-19(2)16-17-22(27)21(26)15-13-11-9-7-5-4-6-8-10-12-14-20-18-23(28)24(31-20)25(29)30/h4-17,19-20,23-24,28H,3,18H2,1-2H3,(H,29,30)/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,17-16+/t19-,20+,23-,24-/m1/s1 426.2 BXGC0051755 kravanhin C C20H26O4 GQJIWGTZFBKKGB-ICLIJLJDSA-N O=C1C=C2[C@H](O1)[C@@]1(C)C(=O)C[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C InChI=1S/C20H26O4/c1-18(2)13-10-15(22)20(4)12(19(13,3)8-7-14(18)21)6-5-11-9-16(23)24-17(11)20/h9,12-13,17H,5-8,10H2,1-4H3/t12-,13+,17+,19-,20-/m1/s1 (3aS,3bS,5aR,9aS,9bR)-3b,6,6,9a-tetramethyl-3a,5,5a,8,9,9b,10,11-octahydronaphtho[1,2-g][1]benzofuran-2,4,7-trione 330.18 71578894 CHEMBL2333382 BXGC0051756 [8,8-Dimethyl-9-[(Z)-2-Methylbut-2-Enoyl]Oxy-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] (Z)-2-Methylbut-2-Enoate C24H26O7 PNTWXEIQXBRCPS-PVRNWPCDSA-N C/C=C(\C(=O)OC1c2c(ccc3c2oc(=O)cc3)OC(C1OC(=O)/C(=C\C)/C)(C)C)/C InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8- [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate 426.17 6450453 CHEMBL1468714 BXGC0051757 Pseurata F C22H30O7 REFIHMWJFFYWEB-WMWOWNBCSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H](C1(C)C)C[C@H]([C@]13[C@H]2CC(=O)[C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C22H30O7/c1-9-17-11(24)6-13-21(5)12(7-15(26)22(13,18(9)27)19(17)28)20(3,4)16(8-14(21)25)29-10(2)23/h12-17,19,25-26,28H,1,6-8H2,2-5H3/t12-,13+,14+,15-,16+,17-,19-,21-,22+/m1/s1 406.2 45271569 CHEMBL551316 BXGC0051758 Cambogin C38H50O6 KXTNVBQRLRYVCO-LPSZMIQCSA-N CC(=CC[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1 602.36 11135781 50377962 CHEMBL458934 BXGC0051759 alpha-L-Rhamnose C6H12O5 SHZGCJCMOBCMKK-HGVZOGFYSA-N O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1 (2R,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol 164.07 439710 RAM BXGC0051760 Somalin C30H46O7 YBZZSZQZDODUAA-QBHHOFBOSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 518.32 12310598 CHEMBL1993326 BXGC0051761 Isolongifolen-5-one C15H22O HJIXDFZKWWWXSC-UHFFFAOYSA-N O=C1CC2CC31C(=CCCC3(C)C)C2(C)C InChI=1S/C15H22O/c1-13(2)7-5-6-11-14(3,4)10-8-12(16)15(11,13)9-10/h6,10H,5,7-9H2,1-4H3 218.17 600416 BXGC0051762 Trigonelloside C C51H84O22 LVTJOONKWUXEFR-YFQJTNJMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H] InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-4 1048.55 441899 CHEMBL1163175 BXGC0051763 1-Hydroxycryprochine C18H23NO3 XXPUHUHGYZFFIO-JCGVRSQUSA-N COc1cc2CCN([C@H]3c2c(c1O)[C@@]1(CC[C@H](C=C1)O)C3)C InChI=1S/C18H23NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3,6,9,12-13,20-21H,4-5,7-8,10H2,1-2H3/t12-,13+,18-/m0/s1 301.17 101140029 BXGC0051764 cis-Lanceol C15H24O HBVOEGGRCJCMLG-WLRTZDKTSA-N OC/C(=C/CCC(=C)C1CCC(=CC1)C)/C InChI=1S/C15H24O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7,15-16H,3-4,6,8-11H2,1-2H3/b13-5+ (2E)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,6-dien-1-ol 220.18 6536796 BXGC0051765 mulberroside A C26H32O14 HPSWAEGGWLOOKT-VUNDNAJOSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)/C=C/c2cc(O)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 568.18 6443484 CHEMBL455619 BXGC0051766 Demethylalangiside C24H29NO10 ODZVWJRTEQQVCO-RJRDEGSCSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1 491.18 443418 BXGC0051767 Periplogenin Glucoside C29H44O10 FECZMYDDHKVQIA-CZGJECLASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H44O10/c1-26-7-3-16(38-25-24(34)23(33)22(32)20(13-30)39-25)12-28(26,35)9-5-19-18(26)4-8-27(2)17(6-10-29(19,27)36)15-11-21(31)37-14-15/h11,16-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27+,28-,29-/m0/s1 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 552.29 14284305 CHEMBL462439 BXGC0051768 n.a C15H21Br3O3 OJOGNQPBRRLKKS-KYLVNKGKSA-N C#C[C@H]([C@H]1C[C@H]([C@H](O1)C[C@@H]1O[C@H](CC)[C@H](C[C@@H]1Br)Br)O)Br InChI=1S/C15H21Br3O3/c1-3-8(16)13-6-11(19)15(21-13)7-14-10(18)5-9(17)12(4-2)20-14/h1,8-15,19H,4-7H2,2H3/t8-,9+,10+,11-,12-,13-,14+,15-/m1/s1 (2R,3R,5R)-5-[(1R)-1-bromoprop-2-ynyl]-2-[[(2S,3S,5S,6R)-3,5-dibromo-6-ethyloxan-2-yl]methyl]oxolan-3-ol 485.9 14412602 BXGC0051769 1-Iodo-2-methylundecane C12H25I RTWBFGUVCAVDFO-UHFFFAOYSA-N CCCCCCCCCC(CI)C InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3 1-iodo-2-methylundecane 296.1 545590 BXGC0051770 solasodine C27H43NO2 KWVISVAMQJWJSZ-MEPOCMDBSA-N C[C@@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m1/s1 413.33 44584207 CHEMBL514596 BXGC0051771 3beta,12-Dihydroxy-11alpha-methoxyurs-12-ene-23-al C31H50O4 HLUVBIFRJRAYSU-ZWJYVEHLSA-N CO[C@@H]1C(=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H]([C@@]([C@@H]1CC2)(C)C=O)O)C)C)O InChI=1S/C31H50O4/c1-18-9-12-27(3)15-16-30(6)23(22(27)19(18)2)24(34)25(35-8)26-28(4)13-11-21(33)29(5,17-32)20(28)10-14-31(26,30)7/h17-22,25-26,33-34H,9-16H2,1-8H3/t18-,19+,20-,21+,22+,25-,26-,27-,28+,29+,30-,31-/m1/s1 (3S,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14S,14aR,14bS)-3,13-dihydroxy-14-methoxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carbaldehyde 486.37 44235896 BXGC0051772 benzoylmesaconine C31H43NO10 PULWZCUZNRVAHT-IJNXHYLPSA-N COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+, 589.29 24832659 CHEMBL2062952 BXGC0051773 2-hydroxy-5-butoxyphenylacetic acid C12H16O4 TUTWQVWAOIMZDH-UHFFFAOYSA-N CCCCOc1ccc(c(c1)CC(=O)O)O InChI=1S/C12H16O4/c1-2-3-6-16-10-4-5-11(13)9(7-10)8-12(14)15/h4-5,7,13H,2-3,6,8H2,1H3,(H,14,15) 2-(5-butoxy-2-hydroxyphenyl)acetic acid 224.1 15108711 BXGC0051774 iso-.beta.-elemene C15H24 GJWVPRIGTFVAQW-KKUMJFAQSA-N C=C[C@@]1(C)CCC[C@H]([C@@H]1C(=C)C)C(=C)C InChI=1S/C15H24/c1-7-15(6)10-8-9-13(11(2)3)14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14-,15-/m0/s1 (1R,2R,3R)-1-ethenyl-1-methyl-2,3-bis(prop-1-en-2-yl)cyclohexane 204.19 91748865 BXGC0051775 n.a C22H28O7 CAUANPLJFMVCHO-QVBLYVSOSA-N COc1cc(cc(c1O)OC)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3/t11-,12-,21-,22-/m0/s1 4-[(2S,3S,4S,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 404.18 13870576 BXGC0051776 Dichrostachine B C36H42O9 DYFMUBBDBHDXDV-QUUXZHRUSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)C[C@@H](O)CC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C36H42O9/c1-17-7-8-21-33(43)28(44-6)14-30(42)36(21,31-13-26(41)32-25(40)9-19(37)10-27(32)45-31)22(17)11-23-18(2)24(39)12-29-34(3,4)15-20(38)16-35(23,29)5/h7,9-10,13-14,20-24,29,37-40H,2,8,11-12,15-16H2,1,3-6H3/t20-,21-,22+,23-,24-,29-,35+,36-/m0/ (4aR,8R,8aS)-8-[[(1R,3S,4aS,7S,8aS)-3,7-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione 618.28 44557089 CHEMBL1077605 BXGC0051777 cycloleucalenol C30H50O HUNLTIZKNQDZEI-HCMAIDQDSA-N C=C(C(C)C)CC[C@H](C1CC[C@@]2([C@]1(C)CCC13C2CCC2C3(C1)CC[C@@H]([C@H]2C)O)C)C InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23?,24?,25+,26?,27-,28+,29?,30?/m1/s1 426.39 50986194 BXGC0051778 16beta-Acetoxy-3beta-[(4-O-beta-D-glucopyranosyl-3-O-methyl-6-deoxy-beta-D-galactopyranosyl)oxy]-14beta-hydroxy-5alpha-card-20(22)-enolide C38H58O15 DZDCBMUKBVGLRI-RTNJHBQVSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C38H58O15/c1-17-32(53-34-30(44)29(43)28(42)25(15-39)52-34)33(47-5)31(45)35(49-17)51-21-8-10-36(3)20(13-21)6-7-23-22(36)9-11-37(4)27(19-12-26(41)48-16-19)24(50-18(2)40)14-38(23,37)46/h12,17,20-25,27-35,39,42-46H,6-11,13-16H2,1-5H3/t17-,20+,21+,22+ [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetrad 754.38 101632317 BXGC0051779 epimedin B C38H48O19 OCZZCFAOOWZSRX-LRHLXKJSSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1- 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 808.28 5748393 BXGC0051780 Isosorbide Dinitrate C6H8N2O8 MOYKHGMNXAOIAT-JGWLITMVSA-N O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2ON(=O)=O InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1 [(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate 236.03 6883 DB00883 CHEMBL6622 BXGC0051781 n.a C17H24O2 UECWLXACMXYTFN-HVIKZBMUSA-N CCCCCCC/C=C\[C@@H](C#CC#C/C=C\CO)O InChI=1S/C17H24O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h10-11,13-14,17-19H,2-6,8,16H2,1H3/b13-10-,14-11-/t17-/m0/s1 (2Z,8S,9Z)-heptadeca-2,9-dien-4,6-diyne-1,8-diol 260.18 10400397 CHEMBL463984 BXGC0051782 dictamnoside A C21H36O9 HYCSHXRCGZLJNW-FPOJDZHTSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]34[C@H]2[C@@](C)(CC[C@@H]4O)OC3)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H36O9/c1-19(2,27)10-4-7-21-9-28-20(3,6-5-12(21)23)17(21)16(10)30-18-15(26)14(25)13(24)11(8-22)29-18/h10-18,22-27H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21+/m1/s1 432.24 44560015 CHEMBL471091 BXGC0051783 cyclo-(Gly1-Leu-Pro1-Gly2-Phe-Tyr-Pro2) C38H49N7O8 HHUIWONHQASLSE-QKUYTOGTSA-N Oc1ccc(cc1)C[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(CN=C([C@H]2N(C1=O)CCC2)O)O)CC(C)C InChI=1S/C38H49N7O8/c1-23(2)18-28-37(52)44-16-6-10-30(44)35(50)39-21-32(47)41-27(19-24-8-4-3-5-9-24)34(49)43-29(20-25-12-14-26(46)15-13-25)38(53)45-17-7-11-31(45)36(51)40-22-33(48)42-28/h3-5,8-9,12-15,23,27-31,46H,6-7,10-11,16-22H2,1-2H3,(H,39,50)(H,40,51 731.36 11422735 BXGC0051784 13-Acetyl-13-decinnamoyltaxchinin B C37H46O14 OGIAPYMKNMJXRA-QHJBDEMPSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)C(O)(C)C InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-36(34(7,8)44)28(18)29(50-33(43)24-13-11-10-12-14-24)31(48-21(4)40)35(9)26(47-20(3)39)15-27-37(17-45-27,51-23(6)42)30(35)32(36)49-22(5)41/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25-,26-,27+,29+,30-,31-,32-,35+,36-,37 714.29 10439805 BXGC0051785 Cimicifugoside C35H52O9 GQLUAQZLAZUHEL-CBYOXKECSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)OC1CC[C@]23[C@H](C1(C)C)CC=C1[C@@]3(C2)CC[C@]2([C@@]1(C)CC1C2C(C)CC2(O1)OC(C1(C2O1)C)O)C InChI=1S/C35H52O9/c1-17-13-35(27-32(6,43-27)28(39)44-35)42-19-14-31(5)21-8-7-20-29(2,3)22(41-26-25(38)24(37)18(36)15-40-26)9-10-33(20)16-34(21,33)12-11-30(31,4)23(17)19/h8,17-20,22-28,36-39H,7,9-16H2,1-6H3/t17?,18-,19?,20+,22?,23?,24+,25-,26+,27?,28?,30-, 616.36 54750570 BXGC0051786 boscialin C13H22O3 CWLKAPCFJXJCEO-SGEPYOGPSA-N O[C@H]1C[C@@H](C)[C@](C(C1)(C)C)(O)/C=C/C(=O)C InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+/t9-,11+,13-/m1/s1 (E)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one 226.16 6442487 CHEMBL517695 BXGC0051787 Muscarin C9H20NO2 UQOFGTXDASPNLL-AMDVSUOASA-N O[C@@H]1CC(OC1C)C[N+](C)(C)C InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7?,8?,9-/m1/s1 [(4R)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium 174.15 6427053 BXGC0051788 Sigmoidin A C25H28O6 BVHLNRAYBCPKOY-NRFANRHFSA-N CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C InChI=1S/C25H28O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)24(15)29)21-12-20(28)23-19(27)10-16(26)11-22(23)31-21/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1 (2S)-2-[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 424.19 73204 50212392 CHEMBL229506 BXGC0051789 Rubiawallin B C16H12O4 GKXGWTUBIPVNKR-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1O)C InChI=1S/C16H12O4/c1-8-3-5-11-13(14(8)17)16(19)12-7-9(20-2)4-6-10(12)15(11)18/h3-7,17H,1-2H3 1-hydroxy-7-methoxy-2-methylanthracene-9,10-dione 268.07 10945434 BXGC0051790 beta-isocomene C15H24 KPKLYXVMHOVJJL-UQOMUDLDSA-N C=C1C[C@]2([C@@]3([C@@]1(C)CC[C@H]3C)CCC2)C InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h11H,2,5-10H2,1,3-4H3/t11-,13+,14+,15-/m1/s1 (3aS,5aS,8R,8aR)-3a,5a,8-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydro-1H-cyclopenta[h]pentalene 204.19 10910652 BXGC0051791 corynoxeine C22H26N2O4 MUVGVMUWMAGNSY-GXONQVTISA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1C=C)CCC12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22?/m0/s1 methyl (E)-2-[(6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 382.19 102004524 BXGC0051792 oblongine C19H23NO3 POJZOQWVMMYVBU-INIZCTEOSA-O COc1ccc2c(c1O)[C@H](Cc1ccc(cc1)O)[N+](CC2)(C)C InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m0/s1 (1S)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol 314.18 173713 BXGC0051793 5,7,3',4'-Tetrahydroxy-2'-(3,3-Dimethylallyl)Isoflavone C20H18O6 XIUMMQJDWWYGHD-UHFFFAOYSA-N CC(=CCc1c(O)c(O)ccc1c1coc2c(c1=O)c(O)cc(c2)O)C InChI=1S/C20H18O6/c1-10(2)3-4-13-12(5-6-15(22)19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3 3-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one 354.11 11610052 CHEMBL491480 BXGC0051794 Hosenkoside G C47H80O19 AJUACYVEKRAXEB-QXJSNOIISA-N OC/C(=C\CC[C@]1(CO)CC[C@@]2([C@@H]([C@H]1O)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)C)/C InChI=1S/C47H80O19/c1-23(17-48)7-6-12-47(21-51)16-15-45(4)24(39(47)60)8-9-29-43(2)13-11-30(65-42-38(35(57)33(55)27(19-50)64-42)66-40-36(58)31(53)25(52)20-61-40)44(3,28(43)10-14-46(29,45)5)22-62-41-37(59)34(56)32(54)26(18-49)63-41/h7,24-42,48-60H,6,8-22H2, (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,4a,10a,10b-te 948.53 102004930 BXGC0051795 angeloylgomisin R C27H30O8 RKXVNKMVDVIIQH-KNXRCIGESA-N C/C=C(\C(=O)O[C@@H]1[C@@H](C)[C@@H](C)Cc2c(c3c1cc1OCOc1c3OC)c(OC)c1c(c2)OCO1)/C InChI=1S/C27H30O8/c1-7-13(2)27(28)35-22-15(4)14(3)8-16-9-18-23(33-11-31-18)25(29-5)20(16)21-17(22)10-19-24(26(21)30-6)34-12-32-19/h7,9-10,14-15,22H,8,11-12H2,1-6H3/b13-7-/t14-,15-,22+/m0/s1 482.19 44593602 CHEMBL489960 BXGC0051796 4'-Deoxykanokoside A C21H32O11 MVGRLUFDUYUKBV-MOVZCFDQSA-N OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)OCC1=CO[C@H]([C@H]2[C@@H]1C1OC1[C@@]2(O)CO)OC(=O)CC(C)C)O InChI=1S/C21H32O11/c1-9(2)3-13(25)31-19-15-14(17-18(32-17)21(15,27)8-23)10(6-28-19)7-29-20-16(26)12(24)4-11(5-22)30-20/h6,9,11-12,14-20,22-24,26-27H,3-5,7-8H2,1-2H3/t11-,12-,14+,15+,16+,17?,18?,19-,20+,21+/m0/s1 [(1bS,5S,5aS,6S)-2-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-hydroxy-6-(hydroxymethyl)-1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-5-yl] 3-methylbutanoate 460.19 6325057 BXGC0051797 n.a C6H13NO4 QDIJCXQNFONUPZ-PBXRRBTRSA-N OC[C@@H]1CO[C@@]([C@@H]1O)(N)CO InChI=1S/C6H13NO4/c7-6(3-9)5(10)4(1-8)2-11-6/h4-5,8-10H,1-3,7H2/t4-,5-,6+/m1/s1 163.08 BXGC0051798 n.a C16H20O7 HOFDJSIQKCFJNV-CQSZACIVSA-N COc1cc(ccc1OC(=O)C)C[C@@H](OC(=O)C)COC(=O)C InChI=1S/C16H20O7/c1-10(17)21-9-14(22-11(2)18)7-13-5-6-15(23-12(3)19)16(8-13)20-4/h5-6,8,14H,7,9H2,1-4H3/t14-/m1/s1 324.12 BXGC0051799 Exiguaflavone A C25H28O6 FPUREMWTZVLZBZ-QRQCRPRQSA-N CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1c(O)cccc1O)O)C InChI=1S/C25H28O6/c1-13(2)8-9-15(14(3)4)10-16-19(28)11-20(29)24-21(30)12-22(31-25(16)24)23-17(26)6-5-7-18(23)27/h5-8,11,15,22,26-29H,3,9-10,12H2,1-2,4H3/t15-,22+/m1/s1 (2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 424.19 15735861 CHEMBL464368 BXGC0051800 Horsefieldin C20H20O6 BURBOJZOZGMMQF-VPCNSNALSA-N COc1ccc(cc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-22-16-4-2-11(6-15(16)21)19-13-8-24-20(14(13)9-23-19)12-3-5-17-18(7-12)26-10-25-17/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20-/m1/s1 5-[(3R,3aS,6S,6aS)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol 356.13 21722937 BXGC0051801 Flabellinone C27H38O3 CCDPFNRYKYEVHN-OHTCGOCVSA-N O=C1C(=CC(=O)C2=C1C[C@@H]1[C@]2(C)CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C27H38O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-21,29H,7-12,14H2,1-6H3/t18-,19+,20-,21-,25+,26-,27-/m0/s1 (2S,4aS,4bS,6aS,11aS,11bS,13aR)-2-hydroxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-7,10-dione 410.28 11200717 CHEMBL512316 BXGC0051802 n.a C26H38O5 SOLMAWMHVXESDZ-OHOJPFGOSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@@]2(O)CC[C@H](C1)C(=C)[C@@H]3OC(=O)C=C(C)C)C InChI=1S/C26H38O5/c1-16(2)14-20(27)31-21-17(3)18-8-13-26(29)24(5)11-7-10-23(4,22(28)30-6)19(24)9-12-25(21,26)15-18/h14,18-19,21,29H,3,7-13,15H2,1-2,4-6H3/t18-,19-,21+,23-,24-,25+,26-/m1/s1 430.27 BXGC0051803 Malassezindole A C21H17N3O3 ZPYSWVAWFDJYIM-ZWKOTPCHSA-N OC(=O)[C@H]1N=C(O)[C@@H](c2c(C1)c1ccccc1[nH]2)c1c[nH]c2c1cccc2 InChI=1S/C21H17N3O3/c25-20-18(14-10-22-15-7-3-1-6-12(14)15)19-13(9-17(24-20)21(26)27)11-5-2-4-8-16(11)23-19/h1-8,10,17-18,22-23H,9H2,(H,24,25)(H,26,27)/t17-,18+/m0/s1 (2S,5R)-5-(1H-indol-3-yl)-4-oxo-2,3,5,6-tetrahydro-1H-azepino[4,5-b]indole-2-carboxylic acid 359.13 101746397 BXGC0051804 MEGxp0_001219 C21H34O4 AIULWNKTYPZYAN-GOSISDBHSA-N CCCCCCCCC[C@H](CC(=O)CCc1ccc(c(c1)OC)O)O InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m1/s1 (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one 350.25 23786427 BXGC0051805 Justicioside G C49H80O18 QPAHFJLLFMZDMH-YJFAVLRTSA-N OC[C@H]1O[C@@H](OC[C@]23CC[C@@]4(C(=C[C@H]([C@H]5[C@@]4(C)CC[C@@H]4[C@@H](C5=C)C[C@@H](C4(C)C)O)OC)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C49H80O18/c1-22-23-15-31(53)46(4,5)24(23)9-10-48(7)32(22)27(61-8)16-25-26-17-45(2,3)11-13-49(26,14-12-47(25,48)6)21-62-43-40(37(58)34(55)29(19-51)64-43)67-44-41(38(59)35(56)30(20-52)65-44)66-42-39(60)36(57)33(54)28(18-50)63-42/h16,23-24,26-44,50- 956.53 102208808 BXGC0051806 vanicoside A C51H50O21 RNXDQKHOEWIRNH-FSZFHJIYSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@]3(COC(=O)/C=C/c4ccc(cc4)O)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(cc3)O)O)COC(=O)/C=C/c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)OC(=O)C)ccc1O InChI=1S/C51H50O21/c1-29(52)68-48-47(63)45(61)39(26-65-42(58)23-13-33-9-20-37(56)38(25-33)64-2)69-50(48)72-51(28-67-43(59)22-11-31-5-16-35(54)17-6-31)49(70-44(60)24-12-32-7-18-36(55)19-8-32)46(62)40(71-51)27-66-41(57)21-10-30-3-14-34(53)15-4-30/h3-25,39-4 [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methy 998.28 44575681 CHEMBL454490 BXGC0051807 n.a C16H26O8 VHKVJYPHKNZCFD-QWIQOESASA-N OC[C@H]1O[C@@H](OC[C@@]([C@@H]2CC=C(C(=O)C2)C)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H26O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h3,9,11-15,17,19-22H,4-7H2,1-2H3/t9-,11-,12-,13+,14-,15-,16+/m1/s1 346.16 BXGC0051808 Gleditsioside K C73H118O38 ZZIUZRZKFUITDR-RBXMMOPWSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@ InChI=1S/C73H118O38/c1-26-54(106-62-53(94)55(33(79)24-99-62)107-59-48(89)40(81)29(75)20-96-59)52(93)58(109-61-50(91)42(83)31(77)22-98-61)65(102-26)110-57-47(88)44(85)34(19-74)103-66(57)111-67(95)73-16-15-68(2,3)17-28(73)27-9-10-37-70(6)13-12-39(69(4,5)36( [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR, 1602.73 100945177 CHEMBL3357155 BXGC0051809 Juniper camphor C15H26O STRABSCAWZINIF-RBSFLKMASA-N CC(=C1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)C InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h13,16H,5-10H2,1-4H3/t13-,14-,15-/m1/s1 (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol 222.2 5318734 BXGC0051810 n.a C45H72O17 JZZCFIBGDOEISI-YJTDTGSPSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@@]3([C@@H]4C[C@@H]4[C@H]3[C@@H](C)[C@@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-41-36(53)33(50)39(28(16-46)58-41)61-42-37(54)34(51)38(29(17-47)59-42)60-40-35(52)32(49)31(48)21(3)56-40/h6,19-21,23-42,46-54H,7-18H2,1- 884.48 BXGC0051811 n.a C20H28O8 MMMUDYVKKPDZHS-UILUOFJKSA-N OCCC/C=C/[C@@H]([C@@H](C#CC#C/C=C/C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14-,15+,16-,17-,18+,19-,20-/m1/s1 (2R,3R,4S,5S,6R)-2-[(4E,6S,7R,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 396.18 93991642 BXGC0051812 Erythribyssin C C22H24O5 YBJTWUNILZOAFZ-AOMKIAJQSA-N COc1cc2OC[C@@H]3[C@H](c2cc1CC=C(C)C)Oc1c3cc(c(c1)O)OC InChI=1S/C22H24O5/c1-12(2)5-6-13-7-15-19(10-18(13)24-3)26-11-16-14-8-21(25-4)17(23)9-20(14)27-22(15)16/h5,7-10,16,22-23H,6,11H2,1-4H3/t16-,22-/m0/s1 (6aR,11aR)-3,8-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol 368.16 45375877 50311574 CHEMBL1079407 BXGC0051813 Maximol B C28H22O6 LILPTCHQLRKZNG-NIQMLSLISA-N Oc1cc(O)cc(c1)[C@H]1c2cc(/C=C\c3cc(O)cc(c3)O)ccc2O[C@H]1c1ccc(cc1)O InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1-/t27-,28-/m0/s1 5-[(Z)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol 454.14 101093543 BXGC0051814 n.a C17H15NO3 JBFZNWJDRCJITD-LLVKDONJSA-N Oc1cccc2c1c1c3[C@@H](C2)NCCc3cc2c1OCO2 InChI=1S/C17H15NO3/c19-12-3-1-2-9-6-11-14-10(4-5-18-11)7-13-17(21-8-20-13)16(14)15(9)12/h1-3,7,11,18-19H,4-6,8H2/t11-/m1/s1 281.11 BXGC0051815 n.a C14H8N2O3 VTRZKBUADITCOV-UHFFFAOYSA-N Oc1ccc2c(c1)n1c(=O)ccc3c1c2ccn3=O InChI=1S/C14H8N2O3/c17-8-1-2-9-10-5-6-15(19)11-3-4-13(18)16(14(10)11)12(9)7-8/h1-7,17H 252.05 CHEMBL485077 BXGC0051816 broussonin B C16H18O3 CJJJQWAYMRTLJT-UHFFFAOYSA-N COc1cc(O)ccc1CCCc1ccc(cc1)O InChI=1S/C16H18O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3 4-[3-(4-hydroxyphenyl)propyl]-3-methoxyphenol 258.13 5315503 50380997 CHEMBL463454 BXGC0051817 3'-angeloyloxy-4'-acetoxy-3',4'-dihydroseselin C21H22O7 XGPBRZDOJDLKOT-IZZDOVSWSA-N C/C=C(/C(=O)OC1C(OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+ (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (E)-2-methylbut-2-enoate 386.14 13964641 BXGC0051818 n.a C15H22O2 PXEHDVGCVODKBI-VUKKCRPLSA-N C/C/1=C\[C@@H](O)C(C)(C)/C=C/C(=O)/C(=C/CC1)/C InChI=1S/C15H22O2/c1-11-6-5-7-12(2)13(16)8-9-15(3,4)14(17)10-11/h7-10,14,17H,5-6H2,1-4H3/b9-8+,11-10+,12-7+/t14-/m1/s1 234.16 BXGC0051819 Altertoxin I C20H16O6 GJIALGLHOBXNAT-KPOBHBOGSA-N O=C1C[C@H](O)[C@@H]2c3c1c(O)ccc3c1c3[C@@]2(O)CCC(=O)c3c(cc1)O InChI=1S/C20H16O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-4,14,19,21-22,25-26H,5-7H2/t14-,19+,20-/m0/s1 (12S,12aS,12bR)-4,9,12,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione 352.09 104860 CHEMBL521470 BXGC0051820 n.a C28H44O3 GRGWPUZWMHKISD-ASHKMTMBSA-N O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@H](/C=C/[C@H](C(C)C)C)C)C=C3)C InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-12-14-25(5)23(22)9-10-24-26(6)13-11-21(29)17-27(26)15-16-28(24,25)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20-,21+,22-,23-,24-,25-,26-,27-,28-/m1/s1 428.33 BXGC0051821 Notoginsenoside N C48H82O19 XYDGLABNHGXTRN-GFODNYKDSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-37(60)34(57)32(55)26(19-50)64-43)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-41-38(61)35(58)39(27(20-51)65-41)66-42-36(59)33(56)31(54)25(18-49)63-42/h10,22-43,49-61H,9,11- (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecah 962.55 101717750 BXGC0051822 (24S)-Lanosta-9(11)-ene-3beta,24,25-triol C30H52O3 WXEDFMFXCHAOME-DFGRPGRASA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC[C@@H](C(O)(C)C)O InChI=1S/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h14,19-20,22-25,31-33H,9-13,15-18H2,1-8H3/t19-,20-,22-,23+,24+,25+,28-,29-,30+/m1/s1 (3S,6R)-6-[(3S,5R,8S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol 460.39 101121169 BXGC0051823 Hovenine A C27H42N4O4 ARFZEJYVBXGWDN-YPKPFQOOSA-N CCC(C(C(=NC1C(=NC(CC(C)C)C(=N/C=C\c2ccc(OC1C(C)C)cc2)O)O)O)NC)C InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13- 3-methyl-2-(methylamino)-N-[(2Z)-6-(2-methylpropyl)-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]pentanamide 486.32 5318090 BXGC0051824 ephedroxane C11H13NO2 MNYARIILPGRTQL-WPRPVWTQSA-N C[C@@H]1N(C)C(=O)O[C@@H]1c1ccccc1 InChI=1S/C11H13NO2/c1-8-10(14-11(13)12(8)2)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10-/m0/s1 (4S,5R)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one 191.09 161171 BXGC0051825 (2R,2'R,2''R)-2alpha,2'alpha,2''alpha-Tris(3,4-dihydroxyphenyl)-4alpha,8':4'beta,6''-terchroman-3beta,3'alpha,3''beta,5,5',5'',7,7',7''-nonol C45H38O18 PBYRKMXDROOXMU-BVKCGVRKSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,4 (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 866.21 101935154 BXGC0051826 Cycloartenol C30H50O ONQRKEUAIJMULO-YBXTVTTCSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 426.39 92110 CHEMBL225815 BXGC0051827 aureothin C22H23NO6 GQKXCBCSVYJUMI-WACKOAQBSA-N COc1oc([C@@H]2OC/C(=C\C(=C\c3ccc(cc3)N(=O)=O)\C)/C2)c(c(=O)c1C)C InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one 397.15 6569946 HQW BXGC0051828 n.a C24H26O12 FUVPZBDBYVKXLS-SHYHHOGCSA-N OC[C@H]1O[C@@H](O[C@@H]2C=C[C@](C=C2)(O)c2cc(=O)c3c(o2)cc(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C24H26O12/c1-11(26)33-22-21(30)20(29)17(10-25)36-23(22)34-12-3-5-24(31,6-4-12)18-9-15(28)19-14(27)7-13(32-2)8-16(19)35-18/h3-9,12,17,20-23,25,27,29-31H,10H2,1-2H3/t12-,17-,20-,21+,22-,23-,24-/m1/s1 506.14 BXGC0051829 n.a C27H40O3 LRMHPGVONLYGQD-PKLQZBHDSA-N Oc1cc2C[C@@H]3[C@](Oc2c(c1)C)(C)CC[C@@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20-,21-,22-,25-,26+,27-/m0/s1 412.3 BXGC0051830 n.a C15H25NO6 DNAWGBOKUFFVMB-LLKOPVJYSA-N O[C@H]1CCN2(=O)[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-,16+/m0/s1 315.17 BXGC0051831 n.a C31H38O10 RJWRSVTYTNSBOB-CXESOAEYSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C InChI=1S/C31H38O10/c1-8-29(6)15-19(34)23-30(7)20(14-21(35)31(23,38)27(29)37)28(4,5)24(40-17(3)33)22(39-16(2)32)25(30)41-26(36)18-12-10-9-11-13-18/h8-13,20-25,35,38H,1,14-15H2,2-7H3/t20-,21+,22+,23+,24+,25-,29-,30-,31-/m0/s1 570.25 BXGC0051832 (23S)-3beta,23-Dihydroxy-5alpha-cycloart-24-en-26-oic acid C30H48O4 MZUPEDPADUBWHX-DBEYSSPPSA-N O[C@H](/C=C(/C(=O)O)\C)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C30H48O4/c1-18(15-20(31)16-19(2)25(33)34)21-9-11-28(6)23-8-7-22-26(3,4)24(32)10-12-29(22)17-30(23,29)14-13-27(21,28)5/h16,18,20-24,31-32H,7-15,17H2,1-6H3,(H,33,34)/b19-16+/t18-,20+,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1 472.36 100966506 BXGC0051833 Maglifloenone C22H26O6 JXWKCIXVIBYKKR-AVIFXLABSA-N COC1=C[C@@]23C[C@H](OC2=CC1=O)C[C@@H]([C@H]3C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C22H26O6/c1-12-15(13-6-17(24-2)21(27-5)18(7-13)25-3)8-14-10-22(12)11-19(26-4)16(23)9-20(22)28-14/h6-7,9,11-12,14-15H,8,10H2,1-5H3/t12-,14-,15+,22-/m1/s1 386.17 91895474 BXGC0051834 Maoecrystal I C22H30O8 HMWUNMFAGJJPBJ-MAZUHHGLSA-N CC(=O)OC[C@]1(C)[C@@H](O)C[C@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,7-12)17(10)26)18(27)16(20)19(3,8-29-11(2)23)14(24)6-15(20)25/h12-16,18,24-25,27-28H,1,4-9H2,2-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21+,22+/m1/s1 422.19 44445756 CHEMBL253333 BXGC0051835 Kuwanon V C40H38O8 MYKDNKGHXHALEF-SJIVMEQQSA-N CC(=CCc1c(O)cc(cc1O)C(=O)[C@H]1[C@H](C=C(C[C@@H]1c1ccc(cc1)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C InChI=1S/C40H38O8/c1-22(2)4-14-29-35(45)20-26(21-36(29)46)39(47)37-31(25-8-12-28(42)13-9-25)18-23(3)19-32(37)38-34(44)17-15-30(40(38)48)33(43)16-7-24-5-10-27(41)11-6-24/h4-13,15-17,19-21,31-32,37,41-42,44-46,48H,14,18H2,1-3H3/b16-7+/t31-,32+,37-/m1/s1 (E)-1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 646.26 45485203 CHEMBL570609 BXGC0051836 n.a C15H14O5 WGEYAGZBLYNDFV-CYBMUJFWSA-N OC1=CC=C(CC1)[C@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1,3,5-6,13,16-18H,2,4,7H2/t13-/m1/s1 274.08 BXGC0051837 Rehmapicrogenin C10H16O3 IJTFWVKHFTZVSR-SSDOTTSWSA-N O[C@@H]1CCC(C(=C1C)C(=O)O)(C)C InChI=1S/C10H16O3/c1-6-7(11)4-5-10(2,3)8(6)9(12)13/h7,11H,4-5H2,1-3H3,(H,12,13)/t7-/m1/s1 (3R)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid 184.11 15693863 BXGC0051838 cynandione A C16H14O6 DYQDHRLBSZIKEM-UHFFFAOYSA-N CC(=O)c1ccc(c(c1O)c1c(O)ccc(c1C(=O)C)O)O InChI=1S/C16H14O6/c1-7(17)9-3-4-12(21)15(16(9)22)14-11(20)6-5-10(19)13(14)8(2)18/h3-6,19-22H,1-2H3 1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone 302.08 10063465 BXGC0051839 Erythribyssin A C22H24O5 IGSYALWDCAHJEF-FCHUYYIVSA-N CO[C@]12COc3c([C@@H]2Oc2c1ccc(c2CC=C(C)C)OC)ccc(c3)O InChI=1S/C22H24O5/c1-13(2)5-7-15-18(24-3)10-9-17-20(15)27-21-16-8-6-14(23)11-19(16)26-12-22(17,21)25-4/h5-6,8-11,21,23H,7,12H2,1-4H3/t21-,22+/m0/s1 (6aS,11aS)-6a,9-dimethoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-ol 368.16 46879996 50311572 CHEMBL1076430 BXGC0051840 n.a C27H44O5 SRTGQBIWSBCVSM-XZQLKIIMSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@@H]1CC2)(C)[C@H](O)[C@H]([C@@H](C3)O)O)C InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18-,19+,20-,21+,22+,23+,24-,25-,26+,27-/m1/s1 448.32 BXGC0051841 n.a C30H52O3 PYXFVCFISTUSOO-SPPDXTJESA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22+,23+,24+,25-,27-,28+,29+,30-/m0/s1 460.39 BXGC0051842 (2S,5S,7S,15S)-Dysideapyrrolidone C17H22Cl6N2O4 RVHNPGVMQFYYJY-NAKRPEOUSA-N COC1=CC(=O)N([C@H]1C)C(=O)[C@@H](N=C(C[C@@H](C(Cl)(Cl)Cl)C)O)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C17H22Cl6N2O4/c1-8(16(18,19)20)5-11(24-13(26)6-9(2)17(21,22)23)15(28)25-10(3)12(29-4)7-14(25)27/h7-11H,5-6H2,1-4H3,(H,24,26)/t8-,9-,10-,11-/m0/s1 (3S)-4,4,4-trichloro-3-methyl-N-[(2S,4S)-5,5,5-trichloro-1-[(2S)-3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]butanamide 527.97 101657550 BXGC0051843 4-propylguaiacol C10H14O2 PXIKRTCSSLJURC-UHFFFAOYSA-N CCCc1ccc(c(c1)OC)O InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3 2-methoxy-4-propylphenol 166.1 17739 CHEMBL3186884 BXGC0051844 [(8Bs)-4,8B-Dimethyl-3-(Methylcarbamoyl)-2,3A-Dihydro-1H-Pyrrolo[2,3-B]Indol-7-Yl] N-Methylcarbamate C16H22N4O3 PYEMNABYODPRPP-VYIIXAMBSA-N CN=C(Oc1ccc2c(c1)[C@]1(C)CCN(C1N2C)C(=NC)O)O InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13?,16-/m0/s1 [(8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate 318.17 3083935 50022773 CHEMBL77799 BXGC0051845 Mulberrofuran K C40H36O8 PWJNBDPWNPRUSK-UHFFFAOYSA-N CC1=CC2c3c(O)cc(cc3OC3(C2C(C1)c1ccc(cc1O3)O)Cc1ccc(c2c1OC(C)(C)C=C2)O)C1Oc2c(C1)ccc(c2)O InChI=1S/C40H36O8/c1-20-12-28-26-8-7-25(42)18-34(26)46-40(19-22-5-9-30(43)27-10-11-39(2,3)48-38(22)27)37(28)29(13-20)36-31(44)14-23(16-35(36)47-40)32-15-21-4-6-24(41)17-33(21)45-32/h4-11,13-14,16-18,28-29,32,37,41-44H,12,15,19H2,1-3H3 644.24 5319927 BXGC0051846 monomethyl phthalate C9H8O4 FNJSWIPFHMKRAT-UHFFFAOYSA-N COC(=O)c1ccccc1C(=O)O InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11) 2-methoxycarbonylbenzoic acid 180.04 20392 CHEMBL243609 BXGC0051847 avermectin C49H74O14 AFSHKCWTGFDXJR-SQOHEDJBSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4OC)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46, 886.51 9832706 BXGC0051848 Methoxyadiantifoline C43H52N2O10 NMCGVMFQTRAOOV-UHFFFAOYSA-N COc1cc2c(cc1Oc1cc(OC)c(cc1CC1N(C)CCc3c1cc(OC)c(c3OC)OC)OC)CC1c3c2c(OC)c(OC)c(c3CCN1C)OC InChI=1S/C43H52N2O10/c1-44-14-12-25-28(21-36(49-6)41(52-9)39(25)50-7)29(44)17-24-19-32(46-3)34(48-5)22-31(24)55-35-18-23-16-30-37-26(13-15-45(30)2)40(51-8)43(54-11)42(53-10)38(37)27(23)20-33(35)47-4/h18-22,29-30H,12-17H2,1-11H3 9-[4,5-dimethoxy-2-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 756.36 9831996 BXGC0051849 worenine C20H16NO4 LCXREBMNASQAOC-UHFFFAOYSA-N Cc1c2cc3OCOc3cc2c[n+]2c1c1cc3OCOc3cc1CC2 InChI=1S/C20H16NO4/c1-11-14-6-18-17(23-10-24-18)5-13(14)8-21-3-2-12-4-16-19(25-9-22-16)7-15(12)20(11)21/h4-8H,2-3,9-10H2,1H3/q+1 334.11 20055073 BXGC0051850 EUDESMOL C15H24O IGDPRNLDNSDIJI-HNQLUHSGSA-N CC1C=CC[C@]2(C1C[C@@H](C=C2)C(O)(C)C)C InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h5-7,9,11-13,16H,8,10H2,1-4H3/t11?,12-,13?,15-/m1/s1 2-[(2S,4aR)-4a,8-dimethyl-2,5,8,8a-tetrahydro-1H-naphthalen-2-yl]propan-2-ol 220.18 6432493 BXGC0051851 Scapaniapyrone C17H10O8 IGGWJZYKGXVCQF-UHFFFAOYSA-N OC(=O)c1cc2cc(O)c(cc2c(c1)c1ccc(oc1=O)C(=O)O)O InChI=1S/C17H10O8/c18-12-5-7-3-8(15(20)21)4-11(10(7)6-13(12)19)9-1-2-14(16(22)23)25-17(9)24/h1-6,18-19H,(H,20,21)(H,22,23) 5-(3-carboxy-6,7-dihydroxynaphthalen-1-yl)-6-oxopyran-2-carboxylic acid 342.04 14215653 BXGC0051852 3'-Methoxylupinifolin C26H28O6 NACCPUJWYYFCBC-UHFFFAOYSA-N COc1cc(ccc1O)C1CC(=O)c2c(O1)c(CC=C(C)C)c1c(c2O)C=CC(O1)(C)C InChI=1S/C26H28O6/c1-14(2)6-8-17-24-16(10-11-26(3,4)32-24)23(29)22-19(28)13-20(31-25(17)22)15-7-9-18(27)21(12-15)30-5/h6-7,9-12,20,27,29H,8,13H2,1-5H3 5-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 436.19 15677603 BXGC0051853 5-Hydroxy-3,6,7,8,3',4',5'-heptamethoxyflavone C22H24O10 QANVEMJNIGBOOO-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC InChI=1S/C22H24O10/c1-25-11-8-10(9-12(26-2)17(11)27-3)16-19(28-4)14(23)13-15(24)20(29-5)22(31-7)21(30-6)18(13)32-16/h8-9,24H,1-7H3 5-hydroxy-3,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 448.14 44260077 BXGC0051854 n.a C22H32O5 OQZOTIXASJTXOV-BFAFSPSYSA-N COC(=O)/C/1=C\CC[C@]2(C)O[C@H]2CC/C(=C\C=C(\CC1)/C(C)C)/C(=O)OC InChI=1S/C22H32O5/c1-15(2)16-8-10-17(20(23)25-4)7-6-14-22(3)19(27-22)13-12-18(11-9-16)21(24)26-5/h7,9,11,15,19H,6,8,10,12-14H2,1-5H3/b16-9-,17-7-,18-11+/t19-,22-/m0/s1 dimethyl (1S,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate 376.22 16091634 BXGC0051855 Flabellinol C28H42O3 PCJLFCANHKSKCL-XVDIEDCOSA-N COc1c(C)cc(c2c1C[C@@H]1[C@]2(C)CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@H](C1(C)C)O)O InChI=1S/C28H42O3/c1-16-14-18(29)23-17(24(16)31-7)15-21-27(5)11-8-19-25(2,3)22(30)10-13-26(19,4)20(27)9-12-28(21,23)6/h14,19-22,29-30H,8-13,15H2,1-7H3/t19-,20+,21-,22-,26+,27-,28-/m0/s1 (2S,4aS,4bS,6aS,11aS,11bS,13aR)-10-methoxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-2,7-diol 426.31 11304872 CHEMBL513200 BXGC0051856 n.a C26H36O4 MBMSSRCNIQQQTB-XDRJFBISSA-N CC[C@@H](/C=C(/C(=O)/C(=C/[C@H](/C=C(/C=C(/c1oc(=O)c(c(c1C)O)C)\C)\C)C)/C)\C)C InChI=1S/C26H36O4/c1-10-15(2)12-18(5)23(27)19(6)13-16(3)11-17(4)14-20(7)25-21(8)24(28)22(9)26(29)30-25/h11-16,28H,10H2,1-9H3/b17-11+,18-12+,19-13+,20-14+/t15-,16-/m0/s1 412.26 BXGC0051857 1-Ethyl-4,8-dimethoxy-beta-carboline C15H16N2O2 RSECXOGKRPREIU-UHFFFAOYSA-N COc1cccc2c1[nH]c1c2c(OC)cnc1CC InChI=1S/C15H16N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h5-8,17H,4H2,1-3H3 1-ethyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole 256.12 5317243 BXGC0051858 2-(6-benzo[1,3]dioxol-5-ylhexyl)-1-methyl-quinolin-4-one C23H25NO3 NTOLOAOKRJSWIN-UHFFFAOYSA-N O=c1cc(CCCCCCc2ccc3c(c2)OCO3)n(c2c1cccc2)C InChI=1S/C23H25NO3/c1-24-18(15-21(25)19-10-6-7-11-20(19)24)9-5-3-2-4-8-17-12-13-22-23(14-17)27-16-26-22/h6-7,10-15H,2-5,8-9,16H2,1H3 2-[6-(1,3-benzodioxol-5-yl)hexyl]-1-methylquinolin-4-one 363.18 11824628 CHEMBL2270127 BXGC0051859 Peucedanol C20H26O10 DMCVVAVPFHUPNH-UPPPXSOGSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2C[C@H](C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H26O10/c1-20(2,27)14(22)6-10-5-9-3-4-15(23)28-11(9)7-12(10)29-19-18(26)17(25)16(24)13(8-21)30-19/h3-5,7,13-14,16-19,21-22,24-27H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19-/m1/s1 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 426.15 44144279 CHEMBL1159420 BXGC0051860 beta-Santalol acetate C17H26O2 RCFGRZLLBGMERD-UXBURDBMSA-N CC(=O)OC/C(=C\CC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6-/t15-,16+,17+/m1/s1 [(Z)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-enyl] acetate 262.19 24832104 BXGC0051861 methylbenzene C7H7 JDQJILLTHLRRAX-UHFFFAOYSA-N CC1=CC=C[C-]=C1 InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-3,5-6H,1H3/q-1 methylbenzene 92.06 5150539 BXGC0051862 Conquinamine C19H24N2O2 ALNKTVLUDWIWIH-JCTKKGROSA-N C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@]12OCC[C@@]2(O)c2c(N1)cccc2 InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14-,17+,18+,19-/m0/s1 (3aS,8bR)-3a-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol 312.18 76319464 CHEMBL2262629 BXGC0051863 n.a C6H6NO3 IYBWLTJBERDHCB-UHFFFAOYSA-N Oc1ccc(cc1)[N](=O)O InChI=1S/C6H6NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) 139.03 BXGC0051864 Aristolochic Acid C17H11NO7 BBFQZRXNYIEMAW-UHFFFAOYSA-N COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) 341.05 2236 GOQ 50306855 CHEMBL93353 BXGC0051865 (6R,9S,13R,16S)-1alpha,6,11alpha-Trihydroxy-15-oxo-6,20:12beta,17-diepoxy-6,7-secokaurane-7-oic acid 7,1-lactone C20H26O7 CWVXJOWTWLNNLJ-ZRHWVNSDSA-N O[C@@H]1[C@H]2OC[C@@H]3[C@H]2C[C@]2([C@@H]1[C@]14CO[C@H]([C@@H]4C(CC[C@@H]1OC2=O)(C)C)O)C3=O InChI=1S/C20H26O7/c1-18(2)4-3-10-20(7-26-16(23)14(18)20)13-11(21)12-8-5-19(13,17(24)27-10)15(22)9(8)6-25-12/h8-14,16,21,23H,3-7H2,1-2H3/t8-,9-,10+,11-,12+,13-,14-,16-,19+,20+/m1/s1 378.17 24764126 BXGC0051866 Chlorajaposide C21H28O8 DIHJSNVGGKCCRW-IFIACUTQSA-N OC[C@H]1O[C@@H](O[C@]23OC(=O)C(=C3C[C@@H]3[C@](C2)(C)[C@@H]2C[C@@H]2C3=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H28O8/c1-8-10-4-13(10)20(3)7-21(12(5-11(8)20)9(2)18(26)28-21)29-19-17(25)16(24)15(23)14(6-22)27-19/h10-11,13-17,19,22-25H,1,4-7H2,2-3H3/t10-,11+,13-,14-,15-,16+,17-,19+,20-,21-/m1/s1 408.18 53316475 CHEMBL1669183 BXGC0051867 JATAMANIN I C11H16O5 NGJFTIGDSFYTPY-CIIYBCSUSA-N CO[C@H]1OC(=O)[C@H]2[C@H]3[C@@H]1CO[C@@]2([C@H](C3)O)C InChI=1S/C11H16O5/c1-11-7(12)3-5-6(4-15-11)10(14-2)16-9(13)8(5)11/h5-8,10,12H,3-4H2,1-2H3/t5-,6+,7+,8-,10+,11-/m1/s1 228.1 46211042 CHEMBL1097606 BXGC0051868 Arundacine C25H30N4O2 LJMCWVGWPLWEQP-UHFFFAOYSA-N CN(CCc1c[nH]c2c1c(c(cc2)O)n1cc(c2c1cccc2)CCN(C(=O)C)C)C InChI=1S/C25H30N4O2/c1-17(30)28(4)14-12-19-16-29(22-8-6-5-7-20(19)22)25-23(31)10-9-21-24(25)18(15-26-21)11-13-27(2)3/h5-10,15-16,26,31H,11-14H2,1-4H3 N-[2-[1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1H-indol-4-yl]indol-3-yl]ethyl]-N-methylacetamide 418.24 12018181 BXGC0051869 Adenosine-3'-Monophosphate C10H14N5O7P LNQVTSROQXJCDD-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate 347.06 41211 3AM 50395135 CHEMBL576739 BXGC0051870 n.a C21H20O11 OXGUCUVFOIWWQJ-NSUXESCWSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17-,18+,21-/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 448.1 51402820 BXGC0051871 reynosin C15H20O3 FKBUODICGDOIGB-PFFFPCNUSA-N C=C1CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2)C)O InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1 (3aS,5aR,6R,9aS,9bS)-6-hydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 248.14 482788 CHEMBL272178 BXGC0051872 Purpurin 7 Dimethyl Ester C36H38N4O7 DOINJEZQJSBRJI-MMEOGCCCSA-N COC(=O)C(=O)/C/1=C\2/N=C([C@H]([C@@H]2CCC(=O)O)C)/C=c/2\[nH]/c(=C\C3=N/C(=C\c4[nH]c1c(C(=O)OC)c4C)/C(=C3C)CC)/c(c2C)C=C InChI=1S/C36H38N4O7/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)42)32(39-25)31(34(43)36(45)47-8)33-30(35(44)46-7)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,37,40H,1,10-12H2,2-8H3,(H,41,42)/b23-13-,24-14-,25-13-,26-15-,27-14-,28- 638.27 CHEMBL510481 BXGC0051873 Sl-0101 C25H24O12 SXOZSDJHGMAEGZ-IGKKHSBFSA-N CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1OC(=O)C)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24-,25-/m0/s1 [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate 516.13 10459196 SL0 CHEMBL240954 BXGC0051874 Macrophylline C13H21NO3 LVZCTOQMFLAKLI-VTCSNEPHSA-N C/C=C(/C(=O)OC[C@H]1[C@@H](O)CN2[C@@H]1CCC2)\C InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12+/m1/s1 [(1S,2R,8R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate 239.15 5319168 BXGC0051875 n.a C27H30O15 RTATXGUCZHCSNG-XMYBZUOWSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17+,18+,20-,21-,22+,23+,26+,27-/m0/s1 594.16 BXGC0051876 n.a C20H34O2 OSUUGEJSAUZHLM-OCBLOMHFSA-N C=C[C@](CC[C@H]1C(=CC[C@H]2[C@]1(C)C[C@@H](O)CC2(C)C)C)(O)C InChI=1S/C20H34O2/c1-7-19(5,22)11-10-16-14(2)8-9-17-18(3,4)12-15(21)13-20(16,17)6/h7-8,15-17,21-22H,1,9-13H2,2-6H3/t15-,16-,17+,19+,20+/m0/s1 306.26 BXGC0051877 (2R)-6',10-Dihydroxy-7',9'-dimethoxy-4',5',9-trioxo-4,4',5',9-tetrahydrospiro[benzo[1,2-b:5,4-c']dipyran-2(3H),2'(3'H)-naphtho[1,2-b]furan]-7-carboxylic acid methyl ester C27H20O12 XJHXEXQIVULOSF-MHZLTWQESA-N COc1cc(OC)c(c2c1C1=C(C[C@@]3(O1)CCc1c(O3)c(O)c3c(c1)cc(oc3=O)C(=O)OC)C(=O)C2=O)O InChI=1S/C27H20O12/c1-34-13-8-14(35-2)20(29)18-17(13)24-12(19(28)21(18)30)9-27(39-24)5-4-10-6-11-7-15(25(32)36-3)37-26(33)16(11)22(31)23(10)38-27/h6-8,29,31H,4-5,9H2,1-3H3/t27-/m0/s1 methyl (2R)-6',10-dihydroxy-7',9'-dimethoxy-4',5',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[g][1]benzofuran]-7-carboxylate 536.1 97042233 BXGC0051878 Linocinamarin C27H30O17 VMOKZQAQPBUNRW-PXJYGDGDSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one 626.15 5491604 50304345 CHEMBL596219 BXGC0051879 (S)-3-Ethyl-7-Hydroxy-6-Methoxyphthalide C11H12O4 CJPMLOYFDLJAKU-ZETCQYMHSA-N CC[C@@H]1OC(=O)c2c1ccc(c2O)OC InChI=1S/C11H12O4/c1-3-7-6-4-5-8(14-2)10(12)9(6)11(13)15-7/h4-5,7,12H,3H2,1-2H3/t7-/m0/s1 (3S)-3-ethyl-7-hydroxy-6-methoxy-3H-2-benzofuran-1-one 208.07 25137302 CHEMBL502750 BXGC0051880 taraxasterol C30H50O XWMMEBCFHUKHEX-MRTCRTFGSA-N C=C1CC[C@]2([C@@H]([C@@H]1C)[C@@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 (3S,4aR,6aS,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol 426.39 24721046 BXGC0051881 isobornyl thiocyanoacetate C13H19NO2S IXEVGHXRXDBAOB-QUNCOHTASA-N N#CSCC(=O)O[C@H]1CC2C(C1(C)CC2)(C)C InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9?,10-,13?/m0/s1 [(3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate 253.11 6431949 BXGC0051882 2-methylflavinantine C20H23NO4 DBPGJIUVRZHFCM-FOIQADDNSA-N COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3cc(OC)c(c1)OC)C InChI=1S/C20H23NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8-11,15H,5-7H2,1-4H3/t15-,20-/m1/s1 341.16 11724883 CHEMBL490139 BXGC0051883 Kaempferol-3-Beta-D-(6-O-Cis-P-Coumaroyl)Glucopyranoside C30H26O13 DVGGLGXQSFURLP-PYFXTMFGSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C\c1ccc(cc1)O InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3-/t21-,24-,26+,27-,30+/m1/s1 [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 594.14 10175330 CHEMBL499705 BXGC0051884 2alpha-(3,4-Dihydroxyphenyl)-3beta,5,7-trihydroxy-6-(3-oxobutyl)-2H-1-benzopyran-4(3H)-one C19H18O8 ALIOKRACUZLOCC-RBUKOAKNSA-N CC(=O)CCc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C19H18O8/c1-8(20)2-4-10-12(22)7-14-15(16(10)24)17(25)18(26)19(27-14)9-3-5-11(21)13(23)6-9/h3,5-7,18-19,21-24,26H,2,4H2,1H3/t18-,19+/m0/s1 (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-oxobutyl)-2,3-dihydrochromen-4-one 374.1 100956085 BXGC0051885 lasiodin C22H30O7 DJQLJZNVICMJRV-YWPRSKQJSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31COC([C@H]2O)([C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O)(C)C InChI=1S/C22H30O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-15,17-18,25-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,17+,18-,20+,21-,22?/m0/s1 406.2 44585564 BXGC0051886 n.a C13H14N2O3 JYKAXUOTCMVBDT-CHWSQXEVSA-N N#CCCOc1ccc(cc1)[C@H]([C@@H](CC#N)O)O InChI=1S/C13H14N2O3/c14-7-1-9-18-11-4-2-10(3-5-11)13(17)12(16)6-8-15/h2-5,12-13,16-17H,1,6,9H2/t12-,13-/m1/s1 246.1 BXGC0051887 Przewaquinone B C18H12O4 CETREAVXUDHZGK-UHFFFAOYSA-N OCc1coc2c1C(=O)C(=O)c1c2ccc2c1cccc2C InChI=1S/C18H12O4/c1-9-3-2-4-12-11(9)5-6-13-15(12)17(21)16(20)14-10(7-19)8-22-18(13)14/h2-6,8,19H,7H2,1H3 1-(hydroxymethyl)-6-methylnaphtho[1,2-g][1]benzofuran-10,11-dione 292.07 622085 CHEMBL4070130 BXGC0051888 hamaudol C15H16O5 VOTLUFSYIRHICX-LBPRGKRZSA-N Cc1cc(=O)c2c(o1)cc1c(c2O)C[C@@H](C(O1)(C)C)O InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)18)5-12(17)15(2,3)20-10/h4,6,12,17-18H,5H2,1-3H3/t12-/m0/s1 (3S)-3,5-dihydroxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one 276.1 164722 CHEMBL2059288 BXGC0051889 Lycoricidinol C14H13NO7 LZAZURSABQIKGB-XYHAGOFUSA-N O[C@@H]1C=C2[C@H]([C@H]([C@@H]1O)O)N=C(c1c2cc2OCOc2c1O)O InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9-,10-,12-/m1/s1 (2R,3R,4R,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one 307.07 6713068 BXGC0051890 n.a C30H48O3 ZQSHCFZNMUPVTD-XNWPAUOFSA-N C=C1CC[C@]2([C@@H]([C@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 456.36 BXGC0051891 n.a C20H24O9 HMYJDAYRUWUUAU-PSRPUKNFSA-N CC1=CC(=O)[C@H]([C@]2([C@@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@](O)(C(=O)OC4)[C@H]3C)O)O)C)O InChI=1S/C20H24O9/c1-7-4-10(21)12(22)17(3)9(7)5-11-18-6-28-16(25)19(26,15(17)18)8(2)20(18,27)13(23)14(24)29-11/h4,8-9,11-13,15,22-23,26-27H,5-6H2,1-3H3/t8-,9-,11-,12-,13+,15-,17-,18-,19-,20+/m1/s1 408.14 BXGC0051892 Cedr-8-en-15-ol C15H24O FUZABTYGEVJEPT-UHFFFAOYSA-N OCC1=CCC23CC1C(C)(C)C2CCC3C InChI=1S/C15H24O/c1-10-4-5-13-14(2,3)12-8-15(10,13)7-6-11(12)9-16/h6,10,12-13,16H,4-5,7-9H2,1-3H3 220.18 584507 BXGC0051893 3-(acetoxymethyl)isocrotonic acid C7H10O4 CHRAOTZDMAXDKI-HWKANZROSA-N CC(=O)OC/C(=C/C(=O)O)/C InChI=1S/C7H10O4/c1-5(3-7(9)10)4-11-6(2)8/h3H,4H2,1-2H3,(H,9,10)/b5-3+ (E)-4-acetyloxy-3-methylbut-2-enoic acid 158.06 11768832 BXGC0051894 Linoleic Acid C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-M CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-] InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- (9Z,12Z)-octadeca-9,12-dienoate 279.23 5460332 50448435 BXGC0051895 C117350000 C167H264N46O58S QUDMBHHVTODOHM-YXBYCKOISA-N NCCCC[C@@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=N[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=NCC(=O)N1CCC[C@H]1C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=N[C@H]( InChI=1S/C167H264N46O58S/c1-12-83(8)128(155(260)192-99(64-82(6)7)159(264)206-54-23-38-113(206)149(254)184-92(165(270)271)46-48-121(170)225)202-153(258)117-42-27-59-211(117)164(269)129(86(11)223)203-137(242)96(68-125(231)232)187-140(245)106(76-219)197-147( 3873.88 16135549 BXGC0051896 n.a C15H19ClO4 RXUIKPFKVDKIDO-XCBWYEDLSA-N ClC[C@]1(O)C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2[C@H](C)C(=O)C1 InChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3/t8-,9+,10-,12+,13+,15-/m1/s1 298.1 BXGC0051897 7,8-dihydromethysticin C15H16O5 RSIWXFIBHXYNFM-NSHDSACASA-N COC1=CC(=O)O[C@H](C1)CCc1ccc2c(c1)OCO2 InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1 (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one 276.1 88308 CHEMBL576066 BXGC0051898 Cyclo(Tyr-Leu) C15H20N2O3 GENSLUDVKWKQMX-UHFFFAOYSA-N CC(CC1N=C(O)C(N=C1O)Cc1ccc(cc1)O)C InChI=1S/C15H20N2O3/c1-9(2)7-12-14(19)17-13(15(20)16-12)8-10-3-5-11(18)6-4-10/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19) 3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)piperazine-2,5-dione 276.15 572422 BXGC0051899 civetone C17H30O ZKVZSBSZTMPBQR-UPHRSURJSA-N O=C1CCCCCCC/C=C\CCCCCCC1 InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1- (9Z)-cycloheptadec-9-en-1-one 250.23 5315941 BXGC0051900 cis-chalcone C15H12O DQFBYFPFKXHELB-QXMHVHEDSA-N O=C(c1ccccc1)/C=C\c1ccccc1 InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11- (Z)-1,3-diphenylprop-2-en-1-one 208.09 5358548 BXGC0051901 isobornyl thiocyanoacetate C13H19NO2S IXEVGHXRXDBAOB-UHFFFAOYSA-N N#CSCC(=O)OC1CC2C(C1(C)CC2)(C)C InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3 (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) 2-thiocyanatoacetate 253.11 8267 BXGC0051902 n.a C41H47NO19 QDCVCZSRTIIJSZ-GTVWHPQGSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccco3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)O InChI=1S/C41H47NO19/c1-19-13-14-26-25(11-9-15-42-26)36(49)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-37(50)27-12-10-16-52-27)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-12,15-16,19,28-34,51H,13-14,17-18H2,1-8 857.27 44584753 CHEMBL504685 BXGC0051903 1b,5,5,6a-Tetramethyl-octahydro-1-oxa-cyclopropa[a]inden-6-one C13H20O2 ZXSSUMLXDZDERL-UHFFFAOYSA-N O=C1C2C(C)(C)CCCC2(C2C1(C)O2)C InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3 1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one 208.15 534400 BXGC0051904 Confluentin C22H30O2 WQOSNKWCIQZRGH-IHSQGBLNSA-N C/C(=C\CC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)/CCC=C(C)C InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m1/s1 (2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dimethylchromen-5-ol 326.22 10381750 CHEMBL449069 BXGC0051905 Sandosaponin A C48H76O19 JTXVTHCLTOUSSL-DYWNWMBHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-26,28-38,40-4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-t 956.5 10843563 BXGC0051906 Khusitone C14H20O YXIJNEOZFSAIAQ-MCIONIFRSA-N CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@H]2C(=O)C InChI=1S/C14H20O/c1-9-4-6-12-10(2)5-7-13(11(3)15)14(12)8-9/h8,12-14H,2,4-7H2,1,3H3/t12-,13-,14+/m1/s1 1-[(1S,4aS,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]ethanone 204.15 97046659 BXGC0051907 n.a C19H28O4 JXHQWTYFUSHCGX-FBUUFYRDSA-N C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)/C(=O)O InChI=1S/C19H28O4/c1-12-7-9-15-18(3,10-5-11-19(15,4)17(22)23)14(12)8-6-13(2)16(20)21/h6,14-15H,1,5,7-11H2,2-4H3,(H,20,21)(H,22,23)/b13-6+/t14-,15+,18+,19+/m0/s1 320.2 BXGC0051908 n.a C48H74O21 YOBOPDUZMHNTLO-KJRAUCNOSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@]1([C@H](OC3=O)CO2)O)C InChI=1S/C48H74O21/c1-21-41(67-36-15-31(57-7)42(22(2)62-36)68-37-16-32(58-8)43(23(3)63-37)69-45-40(53)39(52)38(51)33(18-49)65-45)30(56-6)14-35(61-21)64-29-13-24-9-11-26-27(46(24,4)17-28(29)50)12-10-25-19-59-47(5)48(25,55)34(20-60-47)66-44(26)54/h9,19,21-2 986.47 11400424 BXGC0051909 [R,(?)]-5-Methyldecane C11H24 QUYFPNWYGLFQQU-LLVKDONJSA-N CCCCC[C@@H](CCCC)C InChI=1S/C11H24/c1-4-6-8-10-11(3)9-7-5-2/h11H,4-10H2,1-3H3/t11-/m1/s1 (5R)-5-methyldecane 156.19 96568106 BXGC0051910 Clausenawalline K C18H17NO5 GUNFZVNYEJCMLK-IAGOWNOFSA-N O=Cc1cc2c(cc1O)[nH]c1c2c2c(cc1)OC([C@@H]([C@@H]2O)O)(C)C InChI=1S/C18H17NO5/c1-18(2)17(23)16(22)15-13(24-18)4-3-10-14(15)9-5-8(7-20)12(21)6-11(9)19-10/h3-7,16-17,19,21-23H,1-2H3/t16-,17-/m1/s1 (1R,2R)-1,2,9-trihydroxy-3,3-dimethyl-2,7-dihydro-1H-pyrano[2,3-c]carbazole-10-carbaldehyde 327.11 71623860 BXGC0051911 palhinine A C17H25NO3 PHXIDWHIVDWGMJ-NTLKJNNPSA-N CN1CCC[C@@]23[C@]4([C@H](CC1)O)C[C@@H](C[C@H]2CC4=O)CC3=O InChI=1S/C17H25NO3/c1-18-5-2-4-16-12-7-11(8-14(16)20)10-17(16,15(21)9-12)13(19)3-6-18/h11-13,19H,2-10H2,1H3/t11-,12-,13-,16+,17-/m0/s1 291.18 46933830 BXGC0051912 n.a C60H96O29S UHKUFLHMYURPLP-YAOVFDRDSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)CO[C@@H]([C@H]2O)O[C@H]2[C@H](C)O[C@@H]([C@H]([C@@H]2O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]2[C@H](OC[C@@H]([C@H]2O)OS(=O)(=O)O)O[C@H]2CC[C@@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@]34[C@]2(C)C[C@H]([C@@H]4[C@@](OC3=O)(C)CCC InChI=1S/C60H96O29S/c1-25(2)12-11-17-59(9)49-32(81-27(4)62)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(72)88-59)83-53-47(39(67)34(24-79-53)89-90(73,74)75)87-54-48(86-50-40(68)37(65)30(63)22-77-50)41(69)44(26(3)80-54)84-51-42(70)45( 1312.58 BXGC0051913 METHYL OLEATE C19H36O2 QYDYPVFESGNLHU-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCC(=O)OC InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3 methyl octadec-9-enoate 296.27 8202 BXGC0051914 isovitexin 2''-O-rhamnoside C27H30O14 BGPMMCPSTAYIEL-UTKQBPCESA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25-,26+,27-/m0/s1 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 23844078 BXGC0051915 2-Methoxy-obtusifolin C17H14O5 LPMLREFNXDLTSN-UHFFFAOYSA-N COc1c(OC)c(C)cc2c1C(=O)c1c(C2=O)cccc1O InChI=1S/C17H14O5/c1-8-7-10-13(17(22-3)16(8)21-2)15(20)12-9(14(10)19)5-4-6-11(12)18/h4-7,18H,1-3H3 8-hydroxy-1,2-dimethoxy-3-methylanthracene-9,10-dione 298.08 5319478 BXGC0051916 Oploxyne A C17H26O3 SNQQXKPWASLFFZ-VVLHAWIVSA-N CCCCCCC[C@@H]1O[C@@H]1[C@@H](C#CC#C[C@H](CC)O)O InChI=1S/C17H26O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h14-19H,3-8,13H2,1-2H3/t14-,15+,16-,17+/m0/s1 (1R,6S)-1-[(2R,3S)-3-heptyloxiran-2-yl]octa-2,4-diyne-1,6-diol 278.19 46832812 CHEMBL1098421 BXGC0051917 Trifolirhizin C22H22O10 VGSYCWGXBYZLLE-NEVVRMFVSA-N OCC1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)C([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18+,19-,20?,21-,22+/m0/s1 446.12 44257441 BXGC0051918 n.a C31H50O3 FCQSIIVNJCMJLB-ZNXIMSJQSA-N C=C([C@H](C(=O)O)C)CC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C InChI=1S/C31H50O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/t20-,21+,22+,23-,24-,25-,28+,29-,30+,31-/m0/s1 470.38 BXGC0051919 Quercetin 3'-alpha-D-glucopyranoside C21H20O12 YLWQTYZKYGNKPI-WNZLTNKYSA-N OC[C@H]1O[C@H](Oc2cc(ccc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21+/m1/s1 3,5,7-trihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 464.1 67128564 BXGC0051920 3,5-Dibromo-2-(2,4-Dibromophenoxy)Phenol C12H6Br4O2 SNCQITRZEBFIRW-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1c(O)cc(cc1Br)Br InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5,17H 3,5-dibromo-2-(2,4-dibromophenoxy)phenol 497.71 3086109 50232491 CHEMBL258224 BXGC0051921 Ligustaloside A C26H34O13 BHDCPTKAOOHIQD-NRPDVTHNSA-N O=CCC1[C@@H](CC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H34O13/c1-36-25(35)15-3-5-19(38-26-24(34)23(33)22(32)20(12-28)39-26)14(6-8-27)16(15)11-21(31)37-9-7-13-2-4-17(29)18(30)10-13/h2-4,8,10,14,16,19-20,22-24,26,28-30,32-34H,5-7,9,11-12H2,1H3/t14?,16-,19+,20+,22+,23-,24+,26+/m0/s1 methyl (4R,6S)-6-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-oxoethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate 554.2 100942527 BXGC0051922 n.a C23H31NO NWZFBXAZCWQDKL-NXWICYHLSA-N C[C@@H]1CC=C2[C@H]([C@]1(C)Cc1cc3c([nH]1)cccc3)CC[C@@H](C2(C)C)O InChI=1S/C23H31NO/c1-15-9-10-18-19(11-12-21(25)22(18,2)3)23(15,4)14-17-13-16-7-5-6-8-20(16)24-17/h5-8,10,13,15,19,21,24-25H,9,11-12,14H2,1-4H3/t15-,19-,21+,23-/m1/s1 337.24 BXGC0051923 2alpha-(Hydroxymethyl)-3beta-(3-methoxy-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin 7-(1-propanol) C19H22O6 CYLVTAFKOSKXKE-RTBURBONSA-N OCCCc1ccc2c(c1)O[C@@H]([C@H](O2)c1ccc(c(c1)OC)O)CO InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-17-9-12(3-2-8-20)4-7-15(17)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m1/s1 4-[(2R,3R)-3-(hydroxymethyl)-6-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-2-methoxyphenol 346.14 76317135 50443536 CHEMBL3088128 BXGC0051924 Silphiperfol-5-en-3-ol A C15H24O KACKPLUHPMMFBK-SXSQOFDESA-N C[C@@H]1CCC23[C@H]1C[C@H]([C@@]3(C)C=C(C2C)C)O InChI=1S/C15H24O/c1-9-5-6-15-11(3)10(2)8-14(15,4)13(16)7-12(9)15/h8-9,11-13,16H,5-7H2,1-4H3/t9-,11?,12+,13-,14-,15?/m1/s1 220.18 91747331 BXGC0051925 germidine C34H53NO10 OPCXCFMPHIBOMS-ROYCHNIZSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@@]4(O)[C@H](CC5)OC(=O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-28-26(38)25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,28)41)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28- 635.37 90478953 BXGC0051926 n.a C13H10O3 FZRGCIPZQGXDCM-WXYBXBMJSA-N CC#CC#C/C=C/1\C=C[C@]2(O1)OC=C[C@H]2O InChI=1S/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3/b11-6+/t12-,13-/m1/s1 214.06 BXGC0051927 (3R)-3alpha-(13-Phenyltridecyl)-4alpha-hydroxy-5alpha-methyl-4,5-dihydrofuran-2(3H)-one C24H38O3 PBJHEIRFTYGACF-MDNUFGMLSA-N C[C@@H]1OC(=O)[C@@H]([C@@H]1O)CCCCCCCCCCCCCc1ccccc1 InChI=1S/C24H38O3/c1-20-23(25)22(24(26)27-20)19-15-10-8-6-4-2-3-5-7-9-12-16-21-17-13-11-14-18-21/h11,13-14,17-18,20,22-23,25H,2-10,12,15-16,19H2,1H3/t20-,22+,23+/m0/s1 (3R,4S,5S)-4-hydroxy-5-methyl-3-(13-phenyltridecyl)oxolan-2-one 374.28 102316566 BXGC0051928 Phyllofolactone L C26H40O4 WJSGBVFFQLYGRE-RTOZHXQVSA-N O=C1O[C@H]([C@H]2[C@H]1[C@@]1(C)C(=O)C[C@H]3[C@@]([C@@H]1C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C InChI=1S/C26H40O4/c1-14-20-15(27)12-18-25(5)11-8-16-23(2,3)9-7-10-24(16,4)17(25)13-19(28)26(18,6)21(20)22(29)30-14/h14-18,20-21,27H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,20+,21+,24-,25+,26+/m0/s1 (3S,3aS,4S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-4-hydroxy-3,5b,8,8,11a,13a-hexamethyl-3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1,13-dione 416.29 42632549 BXGC0051929 Terchebin C41H30O26 XRXHUBVQDJXFCE-VSFQMYJHSA-N O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1C1=C(O)C(=O)C(=CC1C(=O)O2)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33-34(65-37(58)11-3-17(44)27(51)18(45)4-11)35(41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12)66-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)64-33)7-21(48)29(53)31(24)55/h1-8,14,23,33-35,41-53 938.1 54742219 BXGC0051930 buergerinin G C9H12O4 QIUBALCNECIHCV-BWVDBABLSA-N O=C1O[C@H]2[C@]3(C1)CCO[C@](C2)(O3)C InChI=1S/C9H12O4/c1-8-4-6-9(13-8,2-3-11-8)5-7(10)12-6/h6H,2-5H2,1H3/t6-,8+,9-/m1/s1 184.07 11217635 BXGC0051931 EUPALINILIDE C C20H24O7 QWNQZWRFKIHTPL-NPUYJLKLSA-N OC/C=C(/C(=O)O[C@@H]1C[C@]2(O)CO[C@H]3[C@@H]2[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)C(=C3)C)\C InChI=1S/C20H24O7/c1-9(4-5-21)18(22)26-13-7-20(24)8-25-12-6-10(2)14(16(12)20)17-15(13)11(3)19(23)27-17/h4,6,12-17,21,24H,3,5,7-8H2,1-2H3/b9-4+/t12-,13-,14+,15-,16-,17-,20+/m1/s1 376.15 11417523 CHEMBL518078 BXGC0051932 6-cyano-5-methoxyindolo(2,3-a)carbazole C20H13N3O ADLSFYJDHWUKFP-UHFFFAOYSA-N COc1c2c([nH]c3c2cccc3)c2c(c1C#N)c1ccccc1[nH]2 InChI=1S/C20H13N3O/c1-24-20-13(10-21)16-11-6-2-4-8-14(11)22-18(16)19-17(20)12-7-3-5-9-15(12)23-19/h2-9,22-23H,1H3 311.11 131448 CHEMBL596128 BXGC0051933 n.a C30H48O6 PRAUVHZJPXOEIF-XVVZVQAKSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21+,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 504.35 51531964 BXGC0051934 n.a C22H32O14 OOUBSPPBTVIADD-IDPBDCHGSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H32O14/c1-31-18(29)11-5-32-19(13-9(4-23)2-3-10(11)13)36-20-16(27)15(26)14(25)12(35-20)6-33-21-17(28)22(30,7-24)8-34-21/h2,5,10,12-17,19-21,23-28,30H,3-4,6-8H2,1H3/t10-,12-,13-,14-,15+,16-,17+,19+,20+,21-,22-/m1/s1 methyl (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 520.18 71552450 CHEMBL2316918 BXGC0051935 5,6-Dihydropyridin-2(1H)-one C5H7NO OXRRHYRRQWIHIV-UHFFFAOYSA-N OC1=NCCC=C1 InChI=1S/C5H7NO/c7-5-3-1-2-4-6-5/h1,3H,2,4H2,(H,6,7) 2,3-dihydro-1H-pyridin-6-one 97.05 6453994 CHEMBL2347636 BXGC0051936 (3R,8abeta)-3alpha,8,8-Trimethyl-6-methylenedecahydro-3aalpha,7alpha-methanoazulene-2-one C15H22O QOGBNFZDBXTLSJ-UHXUCMFUSA-N C=C1CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC(=O)[C@@H]3C InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h10-11,13H,1,5-8H2,2-4H3/t10-,11-,13-,15-/m0/s1 218.17 21576983 BXGC0051937 n.a C22H28N2O4 JFXKBFPAEBJNEN-OHNMBIEGSA-N COC(=O)C[C@H]1CO[C@@]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)(C)O InChI=1S/C22H28N2O4/c1-22(26)17-11-24-8-7-15-14-5-3-4-6-18(14)23-21(15)19(24)10-16(17)13(12-28-22)9-20(25)27-2/h3-6,13,16-17,19,23,26H,7-12H2,1-2H3/t13-,16+,17-,19-,22+/m0/s1 384.2 BXGC0051938 n.a C41H28O26 MMQXBTULXAEKQE-XTHHUPATSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42- 936.09 17999934 BXGC0051939 Mallotusinin C41H26O25 SHIKPQXKXYEXCO-RWKQGRNFSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1c1c(C(=O)O[C@H]24)cc(c(c1o5)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H26O25/c42-13-1-8(2-14(43)24(13)48)36(55)66-41-35-34-31(63-39(58)11-5-17(46)27(51)32-22(11)23-12(40(59)65-35)6-18(47)28(52)33(23)62-32)19(61-41)7-60-37(56)9-3-15(44)25(49)29(53)20(9)21-10(38(57)64-34)4-16(45)26(50)30(21)54/h1-6,19,31,34-35,41- 918.08 514180 BXGC0051940 Malonylsaikosaponin D C45H70O16 ZFGHOZUWNKDBHB-VQEGCPNGSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C45H70O16/c1-22-31(51)36(61-37-34(54)33(53)32(52)23(59-37)19-56-30(50)16-29(48)49)35(55)38(58-22)60-28-10-11-40(4)24(41(28,5)20-46)8-12-42(6)25(40)9-13-45-26-17-39(2,3)14-15-44(26,21-57-45)27(47)18-43(42,45)7/h9,13,22-28,31-38,46-47,51-55H,8,10-1 866.47 102059427 BXGC0051941 astragolin C21H20O11 JPUKWEQWGBDDQB-YSBXYMAXSA-N OC[C@@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 448.1 72551446 BXGC0051942 n.a C22H34O2 WCRXTIYHLOGTQF-BEUKDUIVSA-N CC(=O)OC/C/1=C\C[C@H]2[C@H](CC[C@]2(C)C/C=C(/CCC1)\C)C(=C)C InChI=1S/C22H34O2/c1-16(2)20-12-14-22(5)13-11-17(3)7-6-8-19(9-10-21(20)22)15-24-18(4)23/h9,11,20-21H,1,6-8,10,12-15H2,2-5H3/b17-11+,19-9-/t20-,21+,22+/m1/s1 330.26 BXGC0051943 n.a C19H22O8 FIUKBHLOUGCTHU-PAZPRULQSA-N O=C/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@]2([C@@H](CC1)O2)COC(=O)C)OC(=O)C InChI=1S/C19H22O8/c1-10-17-14(26-18(10)23)6-13(8-20)4-5-16-19(27-16,9-24-11(2)21)7-15(17)25-12(3)22/h6,8,14-17H,1,4-5,7,9H2,2-3H3/b13-6+/t14-,15+,16-,17+,19-/m1/s1 378.13 BXGC0051944 16-epi-vellosimine C19H20N2O MHASSCPGKAMILD-MIOJWWSHSA-N C/C=C\1/CN2[C@@H]3[C@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)C=O InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1 292.16 11335328 EVS BXGC0051945 lyclavatol C28H50O4 AGTWEFWCYVDEIC-CTUPTTDZSA-N O[C@H]1CC[C@@H]2[C@]([C@H]1CC[C@H]1[C@@H](O)CC[C@@H]3[C@]1(C)CC[C@H](C3(C)C)O)(C)CC[C@H](C2(C)C)O InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3/t17-,18-,19-,20-,21-,22-,23+,24+,27+,28+/m0/s1 (1R,2S,4aR,6R,8aS)-1-[2-[(1R,2S,4aR,6R,8aS)-2,6-dihydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2,6-diol 450.37 11633800 BXGC0051946 3-hydroxypalmitic acid C16H32O3 CBWALJHXHCJYTE-UHFFFAOYSA-M CCCCCCCCCCCCCC(CC(=O)[O-])O InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 3-hydroxyhexadecanoate 271.23 22183159 BXGC0051947 3-hydroxypalmitic acid C16H32O3 CBWALJHXHCJYTE-UHFFFAOYSA-N CCCCCCCCCCCCCC(CC(=O)O)O InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19) 3-hydroxyhexadecanoic acid 272.24 301590 BXGC0051948 n.a C22H28O5 NJHFGWBKMCKISA-BLKABHOGSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)c1cc3occc3c(c1C[C@@H]2O)C)O)(C)C InChI=1S/C22H28O5/c1-12-14-7-9-26-17(14)11-16-15(12)10-18(24)22(25)20(3,4)8-6-19(21(16,22)5)27-13(2)23/h7,9,11,18-19,24-25H,6,8,10H2,1-5H3/t18-,19-,21-,22+/m0/s1 372.19 BXGC0051949 n.a C21H34O10S VLKNIRVEAIACHQ-TVQNZXITSA-M O[C@@H]1[C@@H](O)[C@H](O[C@@H]2C[C@H](C)[C@@]3([C@H](C2)CC(=O)C(=C(C)C)C3)C)O[C@@H]([C@H]1O)COS(=O)(=O)[O-] InChI=1S/C21H34O10S/c1-10(2)14-8-21(4)11(3)5-13(6-12(21)7-15(14)22)30-20-19(25)18(24)17(23)16(31-20)9-29-32(26,27)28/h11-13,16-20,23-25H,5-9H2,1-4H3,(H,26,27,28)/p-1/t11-,12+,13+,16+,17+,18-,19+,20+,21+/m0/s1 477.18 BXGC0051950 5,7-Dihydroxy-3-methoxy-8-methylflavone C17H14O5 YOLLWVZOKWMPBR-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2C)O)c1ccccc1 InChI=1S/C17H14O5/c1-9-11(18)8-12(19)13-14(20)17(21-2)16(22-15(9)13)10-6-4-3-5-7-10/h3-8,18-19H,1-2H3 5,7-dihydroxy-3-methoxy-8-methyl-2-phenylchromen-4-one 298.08 44258730 BXGC0051951 (3R,5R)-3,5-Diacetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane C23H28O7 PBCHINDGXDDCEA-NHCUHLMSSA-N CC(=O)O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(cc1)O InChI=1S/C23H28O7/c1-15(24)29-20(10-5-17-3-8-19(26)9-4-17)14-21(30-16(2)25)11-6-18-7-12-22(27)23(28)13-18/h3-4,7-9,12-13,20-21,26-28H,5-6,10-11,14H2,1-2H3/t20-,21-/m1/s1 [(3R,5R)-5-acetyloxy-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate 416.18 54577121 CHEMBL1824575 BXGC0051952 Caryophyllene oxide C15H24O NVEQFIOZRFFVFW-PWNZVWSESA-N C=C1CC[C@@H]2O[C@@]2(CC[C@H]2[C@H]1CC2(C)C)C InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1 220.18 7067459 BXGC0051953 Calenduloside H C48H76O19 QZMAEZWZCGBZFK-AOJWCAIYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-5 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R 956.5 44566500 CHEMBL504681 BXGC0051954 senkirkine C19H27NO6 HPDHKHMHQGCNPE-GFIWHYBVSA-N C/C=C\1/CC(C)C(C)(O)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5-,14-6- (4Z,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione 365.18 5363853 BXGC0051955 n.a C30H46O4 MPDGHEJMBKOTSU-XMMBXBMUSA-N O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@@]2([C@@H]1[C@@]1(C)CC[C@@H](C([C@H]1CC2)(C)C)O)C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22-,23-,26+,27-,28-,29+,30-/m0/s1 470.34 BXGC0051956 n.a C25H38O7 QITBJTPHBLIQAN-MTSLZRTDSA-N OCC1=CC[C@@]([C@@H]([C@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)CC[C@@H](C(O)(C)C)O InChI=1S/C25H38O7/c1-16(2)13-22(29)32-12-9-20-19(14-17(3)27)23(30)18(15-26)7-10-25(20,6)11-8-21(28)24(4,5)31/h7,9,12-13,19-21,26,28,31H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21+,25+/m1/s1 450.26 BXGC0051957 (R)-4-Phenyl-2-acetoxybutane C12H16O2 IVEWTAOGAGBQGG-SNVBAGLBSA-N C[C@@H](OC(=O)C)CCc1ccccc1 InChI=1S/C12H16O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1 [(2R)-4-phenylbutan-2-yl] acetate 192.12 6950760 BXGC0051958 n.a C26H36O11 DRLPXFRWJUZTMG-OASYUQNDSA-N OC[C@H]([C@@H](Cc1ccc(c(c1)OC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)O InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17+,22-,23-,24+,25-,26-/m1/s1 524.23 BXGC0051959 3alpha-[(Z)-3-(4-Hydroxyphenyl)acryloyloxy]-14,15-didehydrotaraxerane C39H56O3 FZPSABBXYRSWMG-SYLDJCCYSA-N O=C(O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C)/C=C\c1ccc(cc1)O InChI=1S/C39H56O3/c1-34(2)23-24-36(5)19-15-29-38(7)20-16-28-35(3,4)32(42-33(41)14-11-26-9-12-27(40)13-10-26)18-22-37(28,6)30(38)17-21-39(29,8)31(36)25-34/h9-15,28,30-32,40H,16-25H2,1-8H3/b14-11-/t28-,30+,31+,32+,36-,37-,38-,39+/m0/s1 [(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 572.42 10076796 CHEMBL452896 BXGC0051960 n.a C26H40O10 MFYHLELTZIBMMB-SYEQNWCSSA-N OC[C@H]1O[C@@H](OC[C@]2(C)CC(=C)[C@H]([C@@]3([C@H]2C[C@H](O)CC3)C)C/C=C\2/[C@@H](O)COC2=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O10/c1-13-9-25(2,12-35-24-22(32)21(31)20(30)18(10-27)36-24)19-8-14(28)6-7-26(19,3)16(13)5-4-15-17(29)11-34-23(15)33/h4,14,16-22,24,27-32H,1,5-12H2,2-3H3/b15-4-/t14-,16-,17+,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1 512.26 BXGC0051961 n.a C14H20O3 BAUKKDGLVWSLSP-OTYXRUKQSA-N CC([C@H]1CCC(=O)C2=C1C(=O)[C@@](CC2)(C)O)C InChI=1S/C14H20O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,17H,4-7H2,1-3H3/t9-,14+/m1/s1 236.14 BXGC0051962 n.a C15H20O3 XQUFOUZQKNYMIU-JKEYLWOXSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@@H]2C/C=C(/[C@H](CC1)O)\C InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-8+,10-5+/t12-,13-,14-/m0/s1 248.14 BXGC0051963 n.a C22H32O6 SXSOYTHMKCYVOO-BRKJLZHYSA-N CC(=O)O[C@@H]1CC[C@@](C)(O)/C=C/C[C@]2([C@H](C[C@H]3CC[C@@]1(C)OC(=O)C3=C)O2)C InChI=1S/C22H32O6/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6+/t16-,17-,18+,20+,21+,22-/m1/s1 392.22 44521906 BXGC0051964 Nagilactone E C19H24O6 JOTPYRMNAYGVBN-NBUGORRBSA-N O=C1O[C@H](C(C)C)[C@@]23C(=C1)[C@@]1(C)CC[C@@H]([C@]4(C1[C@@H]([C@H]3O2)OC4=O)C)O InChI=1S/C19H24O6/c1-8(2)14-19-9(7-11(21)23-14)17(3)6-5-10(20)18(4)13(17)12(15(19)25-19)24-16(18)22/h7-8,10,12-15,20H,5-6H2,1-4H3/t10-,12-,13?,14+,15+,17+,18-,19+/m0/s1 348.16 54607199 BXGC0051965 Pennogenin C27H42O4 SYYHBUHOUUETMI-WJOMMTHPSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H42O4/c1-16-7-12-26(30-15-16)17(2)27(29)23(31-26)14-22-20-6-5-18-13-19(28)8-10-24(18,3)21(20)9-11-25(22,27)4/h5,16-17,19-23,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 430.31 12314056 BXGC0051966 ginsenoside Rh3 C36H60O7 PHLXREOMFNVWOH-YAGNRYSRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C\CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/ (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol 604.43 20839223 BXGC0051967 6beta-Hydroxybetulin C30H50O3 UIMQXVMTMZJGCO-CWSOLWDWSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)C[C@@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O3/c1-18(2)19-10-13-30(17-31)15-14-28(6)20(24(19)30)8-9-22-27(5)12-11-23(33)26(3,4)25(27)21(32)16-29(22,28)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21+,22+,23-,24+,25-,27+,28+,29+,30+/m0/s1 458.38 11351601 CHEMBL470037 BXGC0051968 Andrograpanin C20H30O3 WKKBRRFSRMDTJB-JYBIWHBTSA-N OC[C@]1(C)CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1 4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one 318.22 11666871 CHEMBL518137 BXGC0051969 kansenone C30H48O2 TVMGQCAMNPECHD-KUABDJQUSA-N CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-12-17-30(8)26-22(13-16-29(21,30)7)28(6)15-14-25(32)27(4,5)24(28)18-23(26)31/h10,20-21,24-25,32H,9,11-18H2,1-8H3/t20-,21+,24+,25+,28-,29+,30-/m1/s1 (3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 440.37 21629615 CHEMBL469279 BXGC0051970 Oxyphyllenotriol A C14H20O3 PYTRVKJKYCINDC-KBPBESRZSA-N O[C@H]1c2c(ccc(c2CC[C@]1(C)O)O)C(C)C InChI=1S/C14H20O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h4-5,8,13,15-17H,6-7H2,1-3H3/t13-,14-/m0/s1 (1S,2S)-2-methyl-8-propan-2-yl-3,4-dihydro-1H-naphthalene-1,2,5-triol 236.14 51041015 BXGC0051971 2,3,6-Trimethylanisole C10H14O MIOQAXCZXWHELT-UHFFFAOYSA-N COc1c(C)ccc(c1C)C InChI=1S/C10H14O/c1-7-5-6-8(2)10(11-4)9(7)3/h5-6H,1-4H3 2-methoxy-1,3,4-trimethylbenzene 150.1 591604 BXGC0051972 n.a C20H24O5 IRVAQGHUDIVGEA-MAVUBARYSA-N C/C=C(\C(=O)O[C@H]1[C@H]2[C@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)C2=C)/C InChI=1S/C20H24O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11,13-14,16-17H,4,9H2,1-3,5H3/b10-6-/t11-,13+,14+,16-,17+,20+/m1/s1 344.16 BXGC0051973 Benzoylaconine C32H45NO10 DHJXZSFKLJCHLH-WLZNIJCGSA-N COC[C@@]12CN(CC)[C@H]3[C@]4(C2C(OC)C3[C@@]2([C@@H]3C4CC([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17?,18-,19+,20-,21?,22?,23?,24-,25+,26-,27+,29+,30? 603.3 49868330 BXGC0051974 n.a C20H28O4 FBVWSXCVYVNYII-RFONVQCZSA-N CC1=C[C@]2(/C(=C\[C@@](C)(O)CC[C@H]3[C@@H](C[C@H](C2=O)C)C3(C)C)/C1=O)O InChI=1S/C20H28O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h9-11,13-14,23-24H,6-8H2,1-5H3/b15-10-/t11-,13+,14-,19+,20-/m1/s1 332.2 BXGC0051975 divaricataester B C18H20O7 CHXGEXUSMGVBKI-CQSZACIVSA-N CCOC(=O)c1cc(=O)c2c(o1)cc1c(c2OC)C[C@@H](O1)C(O)(C)C InChI=1S/C18H20O7/c1-5-23-17(20)13-7-10(19)15-12(24-13)8-11-9(16(15)22-4)6-14(25-11)18(2,3)21/h7-8,14,21H,5-6H2,1-4H3/t14-/m1/s1 ethyl (2R)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate 348.12 101866714 BXGC0051976 n.a C30H50O4 CXFVPKAJKNKSNF-DNRQRXMOSA-N O[C@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2CC[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H50O4/c1-18(17-21(31)25(33)27(4,5)34)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31,33-34H,9-17H2,1-8H3/t18-,21+,22+,23+,25-,28+,29+,30+/m1/s1 474.37 122194873 50130908 CHEMBL3632954 BXGC0051977 4'-hydroxy-2'-methoxychalcone C16H14O3 VLEOOBKBMSIDKF-UHFFFAOYSA-N COc1cc(O)ccc1C(=O)C=Cc1ccccc1 InChI=1S/C16H14O3/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-11,17H,1H3 1-(4-hydroxy-2-methoxyphenyl)-3-phenylprop-2-en-1-one 254.09 71442332 BXGC0051978 Boswellic Acid C30H48O3 NBGQZFQREPIKMG-PONOSELZSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1 (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid 456.36 168928 50241260 CHEMBL267225 BXGC0051979 7-Epi-Zeaenol C19H24O7 BPOLRDGTYHVUAY-OURSJTMWSA-N COc1cc2/C=C/C[C@H](O)[C@H](O)[C@H](O)/C=C/C[C@@H](OC(=O)c2c(c1)O)C InChI=1S/C19H24O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,14-15,18,20-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,14+,15-,18+/m0/s1 (2E,5S,6S,7R,8E,11S)-5,6,7,15-tetrahydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaen-13-one 364.15 53355130 50347545 CHEMBL1801949 BXGC0051980 Acetoxytoonacilin C33H40O11 GOWCMMCJYJFDFC-HNWKPIFUSA-N COC(=O)C(C1[C@](C)(C=CC(=O)C1(C)C)C1C(OC(=O)C)C(OC(=O)C)C2([C@]3(C1=C)O[C@@H]3CC2c1cocc1)C)OC(=O)C InChI=1S/C33H40O11/c1-16-24(31(7)12-10-22(37)30(5,6)27(31)26(29(38)39-9)42-18(3)35)25(41-17(2)34)28(43-19(4)36)32(8)21(20-11-13-40-15-20)14-23-33(16,32)44-23/h10-13,15,21,23-28H,1,14H2,2-9H3/t21?,23-,24?,25?,26?,27?,28?,31-,32?,33-/m1/s1 methyl 2-[(2R)-2-[(1aR,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-acetyloxyacetate 612.26 11972299 BXGC0051981 n.a C38H48O6 MGCMKPCZTWCOGS-NUCZSOOLSA-N C/C(=C\C[C@]12C[C@H](CC=C(C)C)C([C@@](C2=O)(c2c(C1=O)c(=O)c1cc(O)c(cc1o2)O)CC=C(C)C)(C)C)/CCC=C(C)C InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)16-17-37-21-26(14-13-23(3)4)36(8,9)38(35(37)43,18-15-24(5)6)34-31(33(37)42)32(41)27-19-28(39)29(40)20-30(27)44-34/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-16+/t26-,37-,38+/m0/s1 600.35 BXGC0051982 Mannitol C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol 182.08 6251 MTL CHEMBL689 BXGC0051983 n.a C19H23NO5 DWXXGLPEQMCHLG-PXHCZXJWSA-N CCO[C@H]1O[C@H]2CN[C@H]3[C@@]2(c2c1cc1OCOc1c2)C=C[C@H](C3)OC InChI=1S/C19H23NO5/c1-3-22-18-12-7-14-15(24-10-23-14)8-13(12)19-5-4-11(21-2)6-16(19)20-9-17(19)25-18/h4-5,7-8,11,16-18,20H,3,6,9-10H2,1-2H3/t11-,16-,17+,18+,19+/m1/s1 345.16 BXGC0051984 n.a C15H21NO7 VONHIBQETRIZNS-LNNRFACYSA-N COC(=NCc1ccc(cc1)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C15H21NO7/c1-8-11(17)12(18)13(19)14(22-8)23-10-5-3-9(4-6-10)7-16-15(20)21-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,20)/t8-,11-,12+,13-,14-/m1/s1 327.13 BXGC0051985 2-(beta-D-Glucopyranosyloxy)-5-hydroxyphenylacetic acid butyl ester C18H26O9 WYXBAFLYAXPEAS-SOVHRIKKSA-N CCCCOC(=O)Cc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C18H26O9/c1-2-3-6-25-14(21)8-10-7-11(20)4-5-12(10)26-18-17(24)16(23)15(22)13(9-19)27-18/h4-5,7,13,15-20,22-24H,2-3,6,8-9H2,1H3/t13-,15-,16+,17-,18-/m1/s1 butyl 2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate 386.16 102143698 BXGC0051986 5,8-dihydroxy-flavone-7-O-beta-D-glucuronide C21H18O11 MOFOLNOWFPVLGZ-BHWDSYMASA-N OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2O)oc(cc3=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H18O11/c22-9-6-11(8-4-2-1-3-5-8)30-18-13(9)10(23)7-12(14(18)24)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21,23-27H,(H,28,29)/t15-,16-,17+,19-,21+/m0/s1 (2S,3S,4S,5R,6S)-6-(5,8-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 446.08 11597485 BXGC0051987 2,3-Dihydro-2beta-(4-hydroxy-3-methoxyphenyl)-3beta-(hydroxymethyl)-5-(3-hydroxypropyl)benzofuran-7-ol C19H22O6 PKORXOLYTWDULG-KSSFIOAISA-N OCCCc1cc2c(c(c1)O)O[C@H]([C@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C19H22O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18-/m0/s1 (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-7-ol 346.14 101992982 BXGC0051988 n.a C26H32Cl2O10 WSDLCKVVFNSOJV-YJTWBHMGSA-N ClC[C@@]1(O)[C@@H](C=C[C@]2([C@H]1[C@H](OC(=O)C)[C@@]1(O)[C@@H](OC(=O)[C@@H]1C)[C@@H](Cl)C(=C)/C=C\[C@@H]2OC(=O)C)C)OC(=O)C InChI=1S/C26H32Cl2O10/c1-12-7-8-17(35-14(3)29)24(6)10-9-18(36-15(4)30)25(33,11-27)20(24)22(37-16(5)31)26(34)13(2)23(32)38-21(26)19(12)28/h7-10,13,17-22,33-34H,1,11H2,2-6H3/b8-7-/t13-,17-,18+,19-,20+,21-,22-,24+,25+,26-/m0/s1 574.14 24775061 BXGC0051989 isocoronarin D C20H30O3 WCYYIFXENZTEHA-AIWPHDBSSA-N C=C1CC[C@@H]2[C@]([C@H]1C/C=C/1\C(O)COC1=O)(C)CCCC2(C)C InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16?,17-,20+/m0/s1 (3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 318.22 71550939 BXGC0051990 n.a C27H44O YMAJXDYECRDBBA-YYBKSCRFSA-N CC[C@H](/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-8,10,18-21,23-25,28H,6,9,11-17H2,1-5H3/b8-7+/t18-,19+,20+,21+,23-,24+,25-,26+,27-/m1/s1 384.34 BXGC0051991 (-)-N-Formylcytisine C12H14N2O2 PCYQRXYBKKZUSR-ZJUUUORDSA-N O=CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1 InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m1/s1 218.11 6604689 CHEMBL1396784 BXGC0051992 Verticilone C12H14O4 ZKVIBKWHKHBWPT-SNAWJCMRSA-N C/C=C/C(=O)c1c(O)cc(cc1OC)OC InChI=1S/C12H14O4/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3/h4-7,14H,1-3H3/b5-4+ (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one 222.09 14162648 BXGC0051993 Protopine C20H19NO5 ZAALQOFZFANFTF-UHFFFAOYSA-N CN1CCc2cc3OCOc3cc2C(=O)Cc2c(C1)cc1OCOc1c2 InChI=1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3 353.13 185559 50377937 CHEMBL486179 BXGC0051994 n.a C15H22BrClO HZKGRCIKQBHSNA-UMVBOHGHSA-N O[C@@H]1CC(=C)[C@@]2(C([C@@H]1Br)(C)C)CCC(=C(C2)Cl)C InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15-/m1/s1 332.05 BXGC0051995 Wedelolactone C16H10O7 XQDCKJKKMFWXGB-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one 314.04 5281813 50096619 CHEMBL97453 BXGC0051996 pseudodysidenin C17H23Cl6N3O2S MBVQTLXBQHZLRO-BJDJZHNGSA-N OC(=N[C@H](C(=O)N([C@H](c1nccs1)C)C)C[C@@H](C(Cl)(Cl)Cl)C)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11-,12-/m0/s1 (2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide 542.96 10745152 CHEMBL459418 BXGC0051997 Nodolidate C32H60O4 BWMYETQELIMXBJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(C(CC(CC1CCCC(=O)O1)OC(=O)C)C)C InChI=1S/C32H60O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(2)28(3)25-31(35-29(4)33)26-30-23-21-24-32(34)36-30/h27-28,30-31H,5-26H2,1-4H3 [4,5-dimethyl-1-(6-oxooxan-2-yl)tricosan-2-yl] acetate 508.45 5320184 BXGC0051998 Anhydroamarouciaxanthin B C40H50O3 VLTTXUMXZICUTM-ZLWQBILCSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)/C=C/1\C(=CC(=O)CC1(C)C)C)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,37-25+/t34-/m1/s1 (4Z)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one 578.38 23428237 BXGC0051999 (R)-2-(4-Hydroxyphenyl)-8-Methylchroman-7-Ol C16H16O3 GDHZZZRERDPSTA-OAHLLOKOSA-N Oc1ccc(cc1)[C@H]1CCc2c(O1)c(C)c(cc2)O InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m1/s1 (2R)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol 256.11 46883348 CHEMBL1077942 BXGC0052000 n.a C19H22O6 TWKADGWDAZRLNV-FDOKIQAASA-N CC[C@H](C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C)C InChI=1S/C19H22O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h6-10,16-17,21H,5H2,1-4H3/t10-,16-,17-/m1/s1 [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (2R)-2-methylbutanoate 346.14 BXGC0052001 n.a C30H20O9 RRIVQXPGYSPESH-DHIUTWEWSA-N Cc1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O)c1c(C2=O)c(O)cc(c1)O InChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39)/t22-,23-/m1/s1 524.11 BXGC0052002 violapterin C6H4N4O3 ICUZHLHSYKJAGS-UHFFFAOYSA-N Oc1nc(O)c2c(n1)ncc(=O)[nH]2 InChI=1S/C6H4N4O3/c11-2-1-7-4-3(8-2)5(12)10-6(13)9-4/h1H,(H,8,11)(H2,7,9,10,12,13) 1,5-dihydropteridine-2,4,6-trione 180.03 75733 BXGC0052003 tenuifoliside A C31H38O17 BBUQNXDJRVCZTI-FNUXIAMKSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)(CO)O[C@H]1O[C@H](COC(=O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C31H38O17/c1-41-18-10-15(11-19(42-2)27(18)43-3)4-9-22(35)46-28-24(37)20(12-32)47-31(28,14-33)48-30-26(39)25(38)23(36)21(45-30)13-44-29(40)16-5-7-17(34)8-6-16/h4-11,20-21,23-26,28,30,32-34,36-39H,12-14H2,1-3H3/b9-4+/t20-,21-,23-,24-,25+,26-,28+,30 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate 682.21 46933844 BXGC0052004 Bicyclogermacrene C15H24 VPDZRSSKICPUEY-JEPMYXAXSA-N C/C/1=C\CC/C(=C/[C@H]2[C@@H](CC1)C2(C)C)/C InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1 (1R,4E,8E,10S)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene 204.19 13894537 CHEMBL509566 BXGC0052005 n.a C15H23BrO3 WEXKOQISSZMUMG-ZSEWYUTFSA-N CC(=C)[C@@H]1OCO[C@]2([C@H](C1)C(C)(C)C(=C[C@@H]2O)Br)C InChI=1S/C15H23BrO3/c1-9(2)10-6-11-14(3,4)12(16)7-13(17)15(11,5)19-8-18-10/h7,10-11,13,17H,1,6,8H2,2-5H3/t10-,11-,13+,15+/m1/s1 330.08 BXGC0052006 Schleicheol2 C30H52O2 LJJLFLNKMQSUFO-MPQWDPDWSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](OC)C=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C30H52O2/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-28-26(14-16-30(24,25)6)29(5)15-13-23(31)17-22(29)18-27(28)32-7/h18-21,23-28,31H,8-17H2,1-7H3/t20-,21-,23+,24-,25+,26+,27-,28+,29+,30-/m1/s1 (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 444.4 10837035 BXGC0052007 L-Carveol C10H16O BAVONGHXFVOKBV-RGURZIINSA-N CC(=C)[C@H]1CC=C(C(C1)O)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10?/m0/s1 (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol 152.12 11084068 BXGC0052008 n.a C21H30NO7 TXXHEKXTAGPLRN-YTUXLHLISA-N C/C=C\1/C[C@H](C)[C@](C)(OC(=O)C)C(=O)COC2=CC[N@@+]3(CC[C@@H](OC1=O)[C@H]2O3)C InChI=1S/C21H30NO7/c1-6-15-11-13(2)21(4,28-14(3)23)18(24)12-26-16-7-9-22(5)10-8-17(19(16)29-22)27-20(15)25/h6-7,13,17,19H,8-12H2,1-5H3/q+1/b15-6-/t13-,17+,19-,21-,22+/m0/s1 408.2 BXGC0052009 Icariside H1 C18H26O9 QLFKXHHDGADCAX-VKLSVLLSSA-N OC[C@H]1O[C@@H](OC/C=C/c2ccc(c(c2OC)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C18H26O9/c1-23-11-7-6-10(16(24-2)17(11)25-3)5-4-8-26-18-15(22)14(21)13(20)12(9-19)27-18/h4-7,12-15,18-22H,8-9H2,1-3H3/b5-4+/t12-,13-,14+,15-,18-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol 386.16 11972373 BXGC0052010 Dysidamide C15H21Cl6NO3 SZYKZXUJGUQVIX-FTYOSLGDSA-N O=C(N1[C@@H](C[C@@H](C(Cl)(Cl)Cl)C)[C@H](C(C1=O)(C)C)O)C[C@@H](C(Cl)(Cl)Cl)C InChI=1S/C15H21Cl6NO3/c1-7(14(16,17)18)5-9-11(24)13(3,4)12(25)22(9)10(23)6-8(2)15(19,20)21/h7-9,11,24H,5-6H2,1-4H3/t7-,8-,9-,11+/m0/s1 (4S,5S)-4-hydroxy-3,3-dimethyl-1-[(3S)-4,4,4-trichloro-3-methylbutanoyl]-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidin-2-one 472.97 639393 BXGC0052011 Amethystonic acid C20H28O6 XQDWXCVQCUOQHW-OPBMPMSJSA-N O[C@H]1C[C@H]2[C@]3(C)CCC[C@]([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C(=O)O InChI=1S/C20H28O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h10-14,16,21-22,24H,1,4-8H2,2-3H3,(H,25,26)/t10-,11-,12-,13+,14+,16+,18+,19-,20-/m0/s1 364.19 44584280 CHEMBL516840 BXGC0052012 Neoisothujol C10H18O DZVXRFMREAADPP-NKSXPTFNSA-N O[C@@H]1C[C@@]2(C([C@@H]1C)C2)C(C)C InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8?,9+,10+/m0/s1 (1R,3R,4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 154.14 91746554 BXGC0052013 cis-7-Hexadecene C16H32 JZPUSPPFVAJNGY-SQFISAMPSA-N CCCCCCCC/C=C\CCCCCC InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16H2,1-2H3/b15-13- (Z)-hexadec-7-ene 224.25 5364564 BXGC0052014 ACANTHAMOLIDE C19H25NO5 WBVFVTLURIXLLJ-LPWCVYGASA-N O=C/C/1=C\CC/C(=C/C2C(C(C1N=C(C(C)C)O)O)C(=C)C(=O)O2)/C InChI=1S/C19H25NO5/c1-10(2)18(23)20-16-13(9-21)7-5-6-11(3)8-14-15(17(16)22)12(4)19(24)25-14/h7-10,14-17,22H,4-6H2,1-3H3,(H,20,23)/b11-8+,13-7+ N-[(6Z,10E)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl]-2-methylpropanamide 347.17 5358795 BXGC0052015 Schizonepetoside A C16H26O7 CMULNSPKSRFQAF-VQHVLOKHSA-N OCC1OC(O/C=C(/C2CCC(CC2=O)C)\C)C(C(C1O)O)O InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h7-8,10,12-17,19-21H,3-6H2,1-2H3/b9-7+ 5-methyl-2-[(E)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]cyclohexan-1-one 330.17 49787030 BXGC0052016 Aloeresin A C28H28O11 QACRJXSXSVUOFZ-UHFFFAOYSA-N OCC1OC(C(C(C1O)O)OC(=O)C=Cc1ccc(cc1)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3 [4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate 540.16 57370126 BXGC0052017 coumarinate C9H8O3 PMOWTIHVNWZYFI-WAYWQWQTSA-M OC(=O)/C=C\c1ccccc1[O-] InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5- 2-[(Z)-2-carboxyethenyl]phenolate 163.04 54714352 BXGC0052018 n.a C13H16O7 VKUVHQLMDOUYND-QCNOEVLYSA-N O=C[C@@H]([C@H]([C@H]([C@@H](COC(=O)c1ccccc1)O)O)O)O InChI=1S/C13H16O7/c14-6-9(15)11(17)12(18)10(16)7-20-13(19)8-4-2-1-3-5-8/h1-6,9-12,15-18H,7H2/t9-,10+,11+,12-/m0/s1 [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] benzoate 284.09 117722873 BXGC0052019 Ethyl 9-hexadecenoate C18H34O2 JELGPLUONQGOHF-MDZDMXLPSA-N CCCCCC/C=C/CCCCCCCC(=O)OCC InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3/b10-9+ ethyl (E)-hexadec-9-enoate 282.26 5364759 BXGC0052020 n.a C39H46O9 VFBTVWAAPNXXAP-HKYOMGAFSA-N CO[C@@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c(CC=C(C)C)c1c(c4O)C=C[C@](O1)(C)CCC=C(C)C InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)/b23-14-/t27-,36-,37-,38- 658.31 25208762 BXGC0052021 (R)-Ibuprophen C13H18O2 HEFNNWSXXWATRW-SNVBAGLBSA-N CC(Cc1ccc(cc1)[C@H](C(=O)O)C)C InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1 (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid 206.13 114864 IZP 50169044 CHEMBL427526 BXGC0052022 Daphnodorin G C30H22O11 SJKVDYNUXFTAEE-SAOSBABKSA-N Oc1ccc(cc1)[C@@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@]2(O)C(=O)c3c(O)cc(cc3O[C@]2(O1)c1ccc(cc1)O)O InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)29(38)28(37)24-20(35)9-17(33)10-22(24)40-30(29,41-23)14-3-7-16(32)8-4-14/h1-10,12,21,26,31-36,38H,11H2/t21-,26+,29+,30+/m1/s1 558.12 15984106 BXGC0052023 Cryptophycin 326 C34H40Cl2N2O8 CMKDWVQADDGVPU-QXLIMSJFSA-N COc1c(Cl)cc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)CCN=C1O)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C InChI=1S/C34H40Cl2N2O8/c1-19(2)15-27-34(42)45-26(20(3)30-31(46-30)22-9-6-5-7-10-22)11-8-12-28(39)38-25(33(41)37-14-13-29(40)44-27)18-21-16-23(35)32(43-4)24(36)17-21/h5-10,12,16-17,19-20,25-27,30-31H,11,13-15,18H2,1-4H3,(H,37,41)(H,38,39)/b12-8+/t20-,25+,2 (3S,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 674.22 11169871 CHEMBL502931 BXGC0052024 Saikosaponin I C48H78O17 CMCKJNVAUXCQCZ-FRCIMGCNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3(C4=CC=C4[C@@]3(C)C[C@@H]([C@@]3([C@H]4CC(C)(C)CC3)CO)O)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,24-27,29-42,49-5 (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxym 926.52 21636282 BXGC0052025 valencene C15H24 QEBNYNLSCGVZOH-NFAWXSAZSA-N CC(=C)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 204.19 9855795 CHEMBL3186909 BXGC0052026 n.a C45H74O18 LWXZBNGSFONONO-UUWYFTAASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C(=C2)CC[C@@H]2[C@H]3CC[C@]3([C@@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@@H](CO)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15- 902.49 BXGC0052027 MEGxp0_001644 C19H24O6 FBUJYYRONHLNQF-JTGGRASYSA-N CC(=O)O[C@H]1CC[C@@H]([C@@]2([C@@H]1C(=O)c1occ(c1[C@H]2OC(=O)C)C)C)C InChI=1S/C19H24O6/c1-9-8-23-17-14(9)18(25-12(4)21)19(5)10(2)6-7-13(24-11(3)20)15(19)16(17)22/h8,10,13,15,18H,6-7H2,1-5H3/t10-,13-,15-,18+,19+/m0/s1 [(4S,4aR,5S,8S,8aS)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate 348.16 23843927 BXGC0052028 n.a C16H24O2 FPMOKOLGTNWUOB-GZBFAFLISA-N CO[C@@H]1CCC(=C)[C@H]2[C@@H](CC(=O)C1=C)C(C2)(C)C InChI=1S/C16H24O2/c1-10-6-7-15(18-5)11(2)14(17)8-13-12(10)9-16(13,3)4/h12-13,15H,1-2,6-9H2,3-5H3/t12-,13+,15+/m0/s1 248.18 BXGC0052029 astragaloside VII C47H78O19 YDELUYNKSQLCJK-WJFBLDTJSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)[C@@]2(C)CC[C@H](O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H78O19/c1-41(2)26(64-38-33(57)28(52)21(51)18-60-38)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(65-45)42(3,4)66-40-35(59)32(56)30(54)24(17-49)63-40)20(50)15-44(43,6)25(46)14-22(37(41)47)61-39-34(58)31(55)29(53)23(16-48)62-39/h20-40,48-59H,8-19H 946.51 14241100 BXGC0052030 3,5-dihydroxybenzophenon-4-glucoside C19H20O8 IZLOXVHOHPOUQD-SFKBXODTSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(cc1O)C(=O)c1ccccc1 InChI=1S/C19H20O8/c20-8-13-16(24)17(25)18(26)19(27-13)14-11(21)6-10(7-12(14)22)15(23)9-4-2-1-3-5-9/h1-7,13,16-22,24-26H,8H2/t13-,16-,17+,18-,19+/m1/s1 [3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-phenylmethanone 376.12 21578953 CHEMBL469430 BXGC0052031 subamolide D C16H26O3 YGFBEYXVYDNDKK-ZSMUJPCHSA-N CCCCCCCCCC/C=C/1\C(=O)OC(=C)[C@@H]1O InChI=1S/C16H26O3/c1-3-4-5-6-7-8-9-10-11-12-14-15(17)13(2)19-16(14)18/h12,15,17H,2-11H2,1H3/b14-12-/t15-/m0/s1 (3Z,4R)-4-hydroxy-5-methylidene-3-undecylideneoxolan-2-one 266.19 24757907 BXGC0052032 Rhododendrin C16H24O7 KLLYDTMVSVIJEH-IRRVNKCESA-N OC[C@H]1O[C@H](O[C@H](CCc2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12+,13+,14-,15+,16-/m0/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol 328.15 9883892 BXGC0052033 n.a C32H54O2 IOVOUVAKWVQQLB-BHRYIUFESA-N C/C=C(\C(C)C)/C[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)O InChI=1S/C32H54O2/c1-10-22(20(2)3)19-26(33)21(4)23-13-17-32(9)25-11-12-27-29(5,6)28(34)15-16-30(27,7)24(25)14-18-31(23,32)8/h10,20-21,23,26-28,33-34H,11-19H2,1-9H3/b22-10-/t21-,23+,26-,27-,28-,30+,31+,32-/m0/s1 470.41 BXGC0052034 chlorotuberoside C17H25ClO11 PPHGTIKABPVQGU-OQIUXGSESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)[C@@H]([C@H]3O)Cl)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H25ClO11/c1-17(25)8-7(10(21)13(17)18)5(14(24)26-2)4-27-15(8)29-16-12(23)11(22)9(20)6(3-19)28-16/h4,6-13,15-16,19-23,25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13-,15+,16+,17-/m1/s1 methyl (1S,4aS,5S,6R,7R,7aS)-6-chloro-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 440.11 70696678 CHEMBL2048641 BXGC0052035 n.a C35H42O12 YOAHCTQIURAMTM-PISILSIWSA-N CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@H](C[C@]2(OC(=O)C)C(=O)[C@H](/C=C/C(C1=O)(C)C)C)C InChI=1S/C35H42O12/c1-18-15-16-34(8,9)32(41)30(45-23(6)38)29(46-33(42)25-13-11-10-12-14-25)20(3)28(44-22(5)37)26-27(43-21(4)36)19(2)17-35(26,31(18)40)47-24(7)39/h10-16,18-19,26-30H,3,17H2,1-2,4-9H3/b16-15+/t18-,19-,26+,27-,28-,29-,30+,35+/m0/s1 [(1S,2S,3aR,5S,6E,10R,11S,13R,13aR)-1,3a,10,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate 654.27 11767492 CHEMBL500267 BXGC0052036 Plantagoside C21H22O12 SNFFBROYEDWRGB-UHFFFAOYSA-N OCC1OC(Oc2cc(cc(c2O)O)C2CC(=O)c3c(O2)cc(cc3O)O)C(C(C1O)O)O InChI=1S/C21H22O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-4,12,15,18-24,26-30H,5-6H2 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one 466.11 14796905 BXGC0052037 HomodihydrocapsaicinII C19H31NO3 GOBFKCLUUUDTQE-UHFFFAOYSA-N CCC(CCCCCCC(=NCc1ccc(c(c1)OC)O)O)C InChI=1S/C19H31NO3/c1-4-15(2)9-7-5-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22) N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyldecanamide 321.23 11688359 BXGC0052038 Vincathicine C46H56N4O9 AYFGUFZGUHLVPW-VAWQDHDZSA-N CC[C@]12C=CCN3[C@@H]2[C@@]2([C@H]([C@@]([C@@H]1OC(=O)C)(O)C(=O)OC)N(c1c2cc(c(c1)OC)[C@]1(CC2CN4CCC5(C1=Nc1c5cccc1)[C@H]2[C@](C4)(O)CC)C(=O)OC)C)CC3 InChI=1S/C46H56N4O9/c1-8-41-15-12-18-50-20-17-44(36(41)50)29-21-30(33(56-5)22-32(29)48(4)37(44)46(55,40(53)58-7)38(41)59-26(3)51)45(39(52)57-6)23-27-24-49-19-16-43(34(27)42(54,9-2)25-49)28-13-10-11-14-31(28)47-35(43)45/h10-15,21-22,27,34,36-38,54-55H,8-9, 808.4 5315219 BXGC0052039 Merocyclophane A C36H56O4 PHTDAEUHHMVZMQ-VIJSPRBVSA-N CCCC[C@H]1CCCCC[C@@H](C)c2cc(O)c(c(c2)O)[C@H](CCCCC[C@H](c2cc(c1c(O)c2)O)C)CCCC InChI=1S/C36H56O4/c1-5-7-17-27-19-13-9-11-15-26(4)30-23-33(39)36(34(40)24-30)28(18-8-6-2)20-14-10-12-16-25(3)29-21-31(37)35(27)32(38)22-29/h21-28,37-40H,5-20H2,1-4H3/t25-,26-,27+,28+/m1/s1 552.42 62706357 CHEMBL4247706 BXGC0052040 jacaranone C9H10O4 WJZSKNRPRWCLLK-UHFFFAOYSA-N COC(=O)CC1(O)C=CC(=O)C=C1 InChI=1S/C9H10O4/c1-13-8(11)6-9(12)4-2-7(10)3-5-9/h2-5,12H,6H2,1H3 methyl 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate 182.06 73307 CHEMBL469293 BXGC0052041 n.a C29H36O6 BGSQKTDDWLSWQM-IRMWPHEQSA-N O=C(O[C@H]1CC[C@@]2(C3(C1=C)[C@H](O)[C@H]1C(C3([C@H](C)C(=O)C1)[C@H]([C@@H]2O)O)(C)C)C)/C=C/c1ccccc1 InChI=1S/C29H36O6/c1-16-20(30)15-19-23(32)29-17(2)21(35-22(31)12-11-18-9-7-6-8-10-18)13-14-27(29,5)24(33)25(34)28(16,29)26(19,3)4/h6-12,16,19,21,23-25,32-34H,2,13-15H2,1,3-5H3/b12-11+/t16-,19+,21+,23-,24+,25+,27+,28?,29?/m1/s1 480.25 5315907 BXGC0052042 Palmitic acid, TMS C19H40O2Si HKNNSWCACQFVIK-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C InChI=1S/C19H40O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-22(2,3)4/h5-18H2,1-4H3 trimethylsilyl hexadecanoate 328.28 521638 BXGC0052043 n.a C30H36O7 AMIPWEKLJVRITL-KBWJLRPOSA-N CC(=CC[C@H](C(=C)C)Cc1c2O[C@@H]([C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)c1ccc(cc1O)O)C InChI=1S/C30H36O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,28,30-34,36H,5,9,11,13H2,1-4,6H3/t18-,28-,30+/m0/s1 508.25 BXGC0052044 n.a C24H37NO4 PHYQKWIULCXYSF-UZYDVJNXSA-N COC(=O)[C@@H]1C[C@]23C4=C(CC[C@H]14)CC[C@@H]([C@@]13CC[C@@](OC1)(CC)OC)CN(C2)C InChI=1S/C24H37NO4/c1-5-24(28-4)11-10-22(15-29-24)17-8-6-16-7-9-18-19(21(26)27-3)12-23(22,20(16)18)14-25(2)13-17/h17-19H,5-15H2,1-4H3/t17-,18-,19-,22-,23-,24+/m1/s1 403.27 BXGC0052045 Stellatogenin C30H48O4 KBZAUMGEQVDBJE-QVIFWINFSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@]13[C@@H]2[C@@H]([C@H](C1)OC3=O)C(O)(C)C)C)C InChI=1S/C30H48O4/c1-25(2)19-10-13-29(7)20(27(19,5)12-11-21(25)31)9-8-17-22-23(26(3,4)33)18-16-30(22,24(32)34-18)15-14-28(17,29)6/h17-23,31,33H,8-16H2,1-7H3/t17-,18+,19+,20-,21+,22+,23-,27+,28-,29-,30-/m1/s1 472.36 101280176 BXGC0052046 neoprzewaquinone A C36H28O6 SXQCYGZVSVUMEL-QGMBQPNBSA-N Cc1coc2c1C(=O)C(=O)c1c2ccc2c1CC/C=C(\C)/c1ccc3c(c1CCCC2=C)C(=O)C(=O)c1c3occ1C InChI=1S/C36H28O6/c1-17-7-5-9-24-22(12-14-26-30(24)34(40)32(38)28-20(4)16-42-36(26)28)18(2)8-6-10-23-21(17)11-13-25-29(23)33(39)31(37)27-19(3)15-41-35(25)27/h8,11-16H,1,5-7,9-10H2,2-4H3/b18-8+ 556.19 56932940 BXGC0052047 Levoleucovorin C20H23N7O7 VVIAGPKUTFNRDU-STQMWFEESA-N O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(O)nc(=N)[nH]2 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1 (2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid 473.17 135398559 DB11596 FFO 286 CHEMBL1908841 BXGC0052048 n.a C13H21NO4 QYQKPLMVSBIKQI-IYKVGLELSA-N CC=C(C(=O)O[C@@H]1[C@H]2C[C@@H](C[C@@H]([C@H]1O)N2C)O)C InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-12-10-6-8(15)5-9(11(12)16)14(10)3/h4,8-12,15-16H,5-6H2,1-3H3/t8-,9+,10-,11-,12-/m1/s1 255.15 BXGC0052049 Leucovorin C20H23N7O7 VVIAGPKUTFNRDU-STQMWFEESA-L O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)[O-])CNc2c1c([O-])nc(=N)[nH]2 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1 (2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate 471.15 135398558 BXGC0052050 Clausine O C13H9NO3 RTRVKTRUQDUIKV-UHFFFAOYSA-N O=Cc1cc2c(cc1O)[nH]c1c2ccc(c1)O InChI=1S/C13H9NO3/c15-6-7-3-10-9-2-1-8(16)4-11(9)14-12(10)5-13(7)17/h1-6,14,16-17H 2,7-dihydroxy-9H-carbazole-3-carbaldehyde 227.06 11241634 CHEMBL1689804 BXGC0052051 5-Hydroxydidrovaltrate C22H32O9 AOLKDXFBABOMHP-ADNIJMRFSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@]1(O)C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C InChI=1S/C22H32O9/c1-12(2)6-17(24)27-9-15-10-28-20(31-18(25)7-13(3)4)19-21(15,26)8-16(30-14(5)23)22(19)11-29-22/h10,12-13,16,19-20,26H,6-9,11H2,1-5H3/t16-,19-,20-,21-,22+/m0/s1 [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate 440.2 45273109 CHEMBL556884 BXGC0052052 (2E)-2-[(3,4-Dihydroxyphenyl)Methylidene]-6-Hydroxy-1-Benzofuran-3-One C15H10O5 RGNXWPVNPFAADO-MKMNVTDBSA-N Oc1ccc2c(c1)O/C(=C/c1ccc(c(c1)O)O)/C2=O InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6+ (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one 270.05 5321560 CHEMBL513487 BXGC0052053 Coniochaeton A C13H10O4 TWADCDOVRHDLAF-UHFFFAOYSA-N Cc1cc(O)c2c(c1)oc1c(c2=O)C(=O)CC1 InChI=1S/C13H10O4/c1-6-4-8(15)12-10(5-6)17-9-3-2-7(14)11(9)13(12)16/h4-5,15H,2-3H2,1H3 8-hydroxy-6-methyl-2,3-dihydrocyclopenta[b]chromene-1,9-dione 230.06 10242936 BXGC0052054 nervosanin C28H38O10 RPYGKZDOSOSDRG-GUROJWJCSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)O)[C@@H](C2=C)OC(=O)C InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(34)25(38-16(5)32)28(22,11-17)24(12)37-15(4)31/h17-20,22-25,33H,1,9-11H2,2-8H3/t17-,18+,19+,20+,22+,23-,24-,25+,27+,28+/m1/s1 534.25 15139218 CHEMBL446517 BXGC0052055 n.a C13H20O3 QMXLZUOHZGYGDY-JPRWIHHQSA-N CC(=O)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6-,10+,13-/m1/s1 224.14 CHEMBL456946 BXGC0052056 citrifolinoside A C26H28O14 PPNNIWJAKIMLID-HWPSEDJLSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@]2(OC(=O)/C(=C/c4ccc(cc4)O)/[C@H]2O)[C@@H]2[C@H]3O2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H28O14/c1-35-22(33)12-8-36-24(39-25-18(31)17(30)16(29)13(7-27)37-25)15-14(12)19-21(38-19)26(15)20(32)11(23(34)40-26)6-9-2-4-10(28)5-3-9/h2-6,8,13-21,24-25,27-32H,7H2,1H3/b11-6+/t13-,14-,15-,16-,17+,18-,19+,20-,21+,24+,25+,26+/m1/s1 methyl (1aS,1bS,3'R,4'E,5S,5aS,6S,6aS)-3'-hydroxy-4'-[(4-hydroxyphenyl)methylidene]-5'-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-6,2'-oxolane]-2-carboxylate 564.15 101415479 BXGC0052057 Seravshanin C20H22O7 BUTUNJHEBGRWGK-QZTJIDSGSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1 InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(27-20(4,5)18(17)24-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18-/m1/s1 [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate 374.14 10317265 CHEMBL70302 BXGC0052058 taxumairol V C28H42O12 TXBJKSOTSLHNLL-ZOAIKBMOSA-N CC(=O)OC[C@@H]1[C@@H](OC(=O)C)C[C@@H]([C@@]2([C@@H]1[C@H](O)[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)O)C)O)C(O)(C)C)C)OC(=O)C InChI=1S/C28H42O12/c1-12-18(33)10-28(26(6,7)36)21(12)23(34)25(40-16(5)32)27(8)20(39-15(4)31)9-19(38-14(3)30)17(11-37-13(2)29)22(27)24(28)35/h17-20,22-25,33-36H,9-11H2,1-8H3/t17-,18+,19+,20+,22+,23-,24+,25+,27-,28+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,6,8-triacetyloxy-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate 570.27 10875480 CHEMBL481270 BXGC0052059 n.a C47H76O18 CCRXMHCQWYVXTE-IRAKRMRASA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@H]([C@]5(C)CO)O[C@H]5OC[C@@H]([C@H]([C@@H]5O)O)O)[C@H]4CC(CC3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1- 928.5 BXGC0052060 n.a C30H48N2O2 WGJLLAVOYXFCTC-BMSXNQCFSA-N O=C(O[C@@H]1C[C@H]2[C@H]([C@H]3[C@@]41CN([C@H]([C@H]4CC3)C)C)CC=C1[C@]2(C)CC[C@@H](C1)N(C)C)CC=C(C)C InChI=1S/C30H48N2O2/c1-19(2)8-13-28(33)34-27-17-26-23(25-12-11-24-20(3)32(7)18-30(24,25)27)10-9-21-16-22(31(5)6)14-15-29(21,26)4/h8-9,20,22-27H,10-18H2,1-7H3/t20-,22-,23-,24+,25-,26-,27+,29-,30+/m0/s1 468.37 11225162 CHEMBL364090 BXGC0052061 n.a C20H22O5 HCMMKFNRHBDGCW-CMDGGOBGSA-N CC(C1=C(O)C(=O)c2c(C1=O)ccc(c2C(=O)/C=C/C(O)(C)C)C)C InChI=1S/C20H22O5/c1-10(2)14-17(22)12-7-6-11(3)15(16(12)19(24)18(14)23)13(21)8-9-20(4,5)25/h6-10,23,25H,1-5H3/b9-8+ 342.15 BXGC0052062 4-epi-Sandaracopimaric acid C20H30O2 MHVJRKBZMUDEEV-ZRSLWSEBSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20-/m0/s1 (1S,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 302.22 12309236 BXGC0052063 Dambonitol C8H16O6 MMCIFJWGSIWJLP-TUMKVLATSA-N CO[C@@H]1C(O)[C@H](OC)[C@H](C([C@@H]1O)O)O InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3?,4-,5-,6?,7-,8+/m0/s1 (1S,3S,4S,6R)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol 208.09 10198192 BXGC0052064 Calodendrolide C15H16O4 RCGHAGIMQPCIRT-MYZSUADSSA-N O=C1O[C@@H](c2cocc2)[C@]2([C@]3([C@@H]1O3)C(=CCC2)C)C InChI=1S/C15H16O4/c1-9-4-3-6-14(2)11(10-5-7-17-8-10)18-13(16)12-15(9,14)19-12/h4-5,7-8,11-12H,3,6H2,1-2H3/t11-,12+,14-,15+/m0/s1 (1aS,4S,4aS,8aS)-4-(furan-3-yl)-4a,8-dimethyl-1a,4,5,6-tetrahydrooxireno[2,3-d]isochromen-2-one 260.1 478835 CHEMBL256319 BXGC0052065 Ylangene C15H24 VLXDPFLIRFYIME-CQYKSGMSSA-N CC([C@@H]1CC[C@]2(C3C1C2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12?,13?,14?,15-/m0/s1 204.19 6432119 BXGC0052066 n.a C30H46O4 AXOVXHLTUALGCW-NOOUQOSXSA-N C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]31CC[C@@](OC3)(C2(C)C)O)C)CC/C=C(/C(=O)O)\C InChI=1S/C30H46O4/c1-19(8-7-9-20(2)25(31)32)21-12-14-27(5)22(21)10-11-24-28(27,6)15-13-23-26(3,4)30(33)17-16-29(23,24)18-34-30/h9,21-24,33H,1,7-8,10-18H2,2-6H3,(H,31,32)/b20-9+/t21-,22-,23+,24+,27-,28-,29+,30-/m1/s1 470.34 BXGC0052067 1,2,5,5-Tetramethyl-1,3-cyclopentadiene C9H14 FZQSOBIGZJECPN-UHFFFAOYSA-N CC1=C(C)C(C=C1)(C)C InChI=1S/C9H14/c1-7-5-6-9(3,4)8(7)2/h5-6H,1-4H3 1,2,5,5-tetramethylcyclopenta-1,3-diene 122.11 572142 BXGC0052068 Ziganein C15H10O4 IYNJGYCVIYBFBS-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1O InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)14(18)8-3-2-4-10(16)12(8)15(9)19/h2-6,16-17H,1H3 1,5-dihydroxy-3-methylanthracene-9,10-dione 254.06 5316800 BXGC0052069 Isomagnolol C18H18O2 ROPDWYIWHWKVLI-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1cc(CC=C)ccc1O InChI=1S/C18H18O2/c1-3-5-14-7-10-16(11-8-14)20-18-13-15(6-4-2)9-12-17(18)19/h3-4,7-13,19H,1-2,5-6H2 4-prop-2-enyl-2-(4-prop-2-enylphenoxy)phenol 266.13 159137 CHEMBL183320 BXGC0052070 rel-(5S,6S,7S,10R,12S,13R)-7-Hydroxyapiana-8,14-diene-11,16-dion-(22,6)-olide C23H28O5 IEPYKUBVROCHOQ-JFCJYDAOSA-N CC1=CC(=O)[C@@]2([C@H]1C1=C(C2=O)[C@]23[C@@H]([C@H]([C@H]1O)OC3=O)C(C)(C)CCC2)C(C)C InChI=1S/C23H28O5/c1-10(2)23-12(24)9-11(3)14(23)13-15(19(23)26)22-8-6-7-21(4,5)18(22)17(16(13)25)28-20(22)27/h9-10,14,16-18,25H,6-8H2,1-5H3/t14-,16+,17+,18+,22+,23-/m1/s1 384.19 11003529 BXGC0052071 n.a C11H12O2S GXFCENYLTXILIZ-KPDBFRNYSA-N C/C=C\c1ccc(s1)/C=C\C(=O)OC InChI=1S/C11H12O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h3-8H,1-2H3/b4-3-,8-7- 208.06 BXGC0052072 5,9-Dihydroxymatrine C15H24N2O3 BYQQDLUCCAZYJO-PGKPSXLWSA-N O[C@@H]1CN2CCC[C@@]3([C@H]2[C@H](C1)[C@H]1CCCC(=O)N1C3)O InChI=1S/C15H24N2O3/c18-10-7-11-12-3-1-4-13(19)17(12)9-15(20)5-2-6-16(8-10)14(11)15/h10-12,14,18,20H,1-9H2/t10-,11+,12+,14+,15+/m0/s1 280.18 14274649 BXGC0052073 Hispidulin-7-O-glucuronide C22H20O12 GVEZRDBRYNJUDQ-ICTYFKLBSA-N COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17+,18+,20-,22+/m0/s1 (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid 476.1 11972365 BXGC0052074 n.a C66H102ClN13O20 CHRQWEAARHYJPF-DLQNNXQZSA-N COC[C@H]1N=C(O)[C@H](N=C([C@H]([C@H]([C@H](C(=N)O)C)C)N=C([C@H]([C@@H](N)C)N=C(/C(=C/C)/N=C(CN=C([C@]([C@H](/C=C\C(=C\[C@@H](CC)C)\C)O)(O)C)O)O)O)O)O)[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](N=C([C@@H](N(C(=O)[C@@H](N=C(CN=C1O)O)C)C)[C@H](O)C)O)[C@@H] InChI=1S/C66H102ClN13O20/c1-16-32(5)26-33(6)18-23-45(83)66(12,97)65(96)71-29-47(85)73-42(17-2)57(88)76-49(36(9)68)59(90)75-48(34(7)35(8)55(69)86)58(89)77-50-53(31(3)4)100-64(95)44-27-40(67)24-25-80(44)63(94)51(54(99-15)39-19-21-41(82)22-20-39)78-61(92)52( 1431.71 BXGC0052075 4-ETHOXYBENZOIC ACID C9H10O3 SHSGDXCJYVZFTP-UHFFFAOYSA-N CCOc1ccc(cc1)C(=O)O InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11) 4-ethoxybenzoic acid 166.06 12093 81J CHEMBL324769 BXGC0052076 n.a C48H78O20 BNMGUJRJUUDLHW-HLUHVYOBSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,4 974.51 BXGC0052077 n.a C30H48O6 OESGCYYQMQWVSZ-QEUALYIOSA-N O[C@H]1[C@H](O)[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@](C)(O)CC1)C(=O)O)C InChI=1S/C30H48O6/c1-16-20-17-8-9-19-27(5,11-10-18-25(2,3)22(32)21(31)23(33)29(18,19)7)26(17,4)12-14-30(20,24(34)35)15-13-28(16,6)36/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,22-,23+,26-,27-,28+,29+,30-/m1/s1 504.35 BXGC0052078 3-Hydroxytanshinone IIB C19H18O5 PTDFDQOICMYXKP-GAGCMDECSA-N OC[C@@]1(C)C(O)CCc2c1ccc1c2C(=O)C(=O)c2c1occ2C InChI=1S/C19H18O5/c1-9-7-24-18-11-3-5-12-10(4-6-13(21)19(12,2)8-20)15(11)17(23)16(22)14(9)18/h3,5,7,13,20-21H,4,6,8H2,1-2H3/t13?,19-/m1/s1 (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 326.12 101493014 BXGC0052079 Ethylleptol B C17H24O4 JFBJNSYQXGGCML-UHFFFAOYSA-N CCOC(c1c(OC)cc2c(c1OC)C=CC(O2)(C)C)C InChI=1S/C17H24O4/c1-7-20-11(2)15-14(18-5)10-13-12(16(15)19-6)8-9-17(3,4)21-13/h8-11H,7H2,1-6H3 6-(1-ethoxyethyl)-5,7-dimethoxy-2,2-dimethylchromene 292.17 5317254 BXGC0052080 Daphnodorin F C30H22O10 KVPJDVHJFGPPAB-XOHQIPOJSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c1c(cc2O)O[C@@]2([C@]1(O)C(=O)c1c(O)cc(cc1O2)O)c1ccc(cc1)O InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)38-22)29(37)28(36)25-21(35)11-18(33)12-23(25)39-30(29,40-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-35,37H,9-10H2/t22-,29+,30+/m0/s1 542.12 70688394 50386899 CHEMBL2048507 BXGC0052081 n.a C16H12O5 MLWIYODOURBGPI-MRXNPFEDSA-N Oc1ccc2c(c1)OC[C@]1(C2=C2C=C(O)C(=O)C=C2C1)O InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,17,19-20H,6-7H2/t16-/m1/s1 284.07 CHEMBL1439718 BXGC0052082 Neocryptomerin C31H20O10 YEMFTKDEHYFESW-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C31H20O10/c1-38-19-10-20(33)28-21(34)12-24(40-26(28)11-19)16-4-8-18(9-5-16)39-31-23(36)14-27-29(30(31)37)22(35)13-25(41-27)15-2-6-17(32)7-3-15/h2-14,32-33,36-37H,1H3 5,7-dihydroxy-6-[4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]-2-(4-hydroxyphenyl)chromen-4-one 552.11 5320065 BXGC0052083 n.a C45H74O18 JAZQCVQBFDSLCR-OTAYHREKSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-40-35(53)33(51)31(49)20(3)57-40)37(55)38(29(16-47)60-42)61-41-36(54)34(52)32(50)28(15-46)59-41/h18-42,46-55H,6-17H2,1-5H3/t 902.49 71568835 BXGC0052084 Xanthorrhizol C15H22O FKWGCEDRLNNZOZ-LBPRGKRZSA-N CC(=CCC[C@@H](c1ccc(c(c1)O)C)C)C InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m0/s1 2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]phenol 218.17 11156616 BXGC0052085 n.a C40H56O4 YNNRPBRNWWIQPQ-ZHGZZNJISA-N C/C(=C\C=C\C=C(\C=C\C=C(\[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@@H](CC1(C)C)O)\C InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33+, 600.42 BXGC0052086 n.a C51H54O9 IFTKTULJHYNZFN-JNDMVHLXSA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C(=C)c1c(oc2c1cc(O)c(c2CC=C(C)C)O)c1cc(CC=C(C)C)c(cc1O)O)COc1c3cc(CC=C(C)C)c(c1)O)C InChI=1S/C51H54O9/c1-25(2)10-14-30-18-36(42(54)22-40(30)52)51-45(38-21-43(55)47(57)33(49(38)60-51)17-13-28(7)8)29(9)34-20-35-39-24-58-44-23-41(53)31(15-11-26(3)4)19-37(44)50(39)59-48(35)32(46(34)56)16-12-27(5)6/h10-13,18-23,39,50,52-57H,9,14-17,24H2,1-8H3 810.38 BXGC0052087 Jolkinol D C22H32O4 VOSTXBQUXUOFQQ-FTKVYYONSA-N C/C/1=C\[C@H]2[C@@H](O)[C@H](C[C@]2(OC(=O)C)C(=O)/C(=C/[C@@H]2[C@H](CC1)C2(C)C)/C)C InChI=1S/C22H32O4/c1-12-7-8-16-17(21(16,5)6)10-13(2)20(25)22(26-15(4)23)11-14(3)19(24)18(22)9-12/h9-10,14,16-19,24H,7-8,11H2,1-6H3/b12-9+,13-10+/t14-,16-,17+,18-,19-,22+/m0/s1 360.23 71719801 CHEMBL2315610 BXGC0052088 Ilekudinol B C29H44O4 RDOIACMZJPLQIZ-FNVOJQHCSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1=C)O)C(=O)O InChI=1S/C29H44O4/c1-16-9-12-29(25(32)33)14-13-27(5)20(23(29)17(16)2)7-8-22-26(4)15-21(30)24(31)18(3)19(26)10-11-28(22,27)6/h7,16-17,19,21-24,30-31H,3,8-15H2,1-2,4-6H3,(H,32,33)/t16-,17+,19+,21-,22-,23+,24-,26+,27-,28-,29+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 456.32 10647480 50250331 CHEMBL523827 BXGC0052089 1,3-Dimethylnaphthalene C12H12 QHJMFSMPSZREIF-UHFFFAOYSA-N Cc1cc2ccccc2c(c1)C InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3 1,3-dimethylnaphthalene 156.09 11327 50159274 CHEMBL370524 BXGC0052090 n.a C19H22O6 JHZYGPMGMMUUTG-IWOODGOJSA-N O=C(C(C)C)O[C@H]1/C=C(/C)\C2=CC(=O)[C@@](C[C@H]3[C@H]1C(=C)C(=O)O3)(O2)C InChI=1S/C19H22O6/c1-9(2)17(21)23-13-6-10(3)12-7-15(20)19(5,25-12)8-14-16(13)11(4)18(22)24-14/h6-7,9,13-14,16H,4,8H2,1-3,5H3/b10-6-/t13-,14-,16-,19+/m0/s1 346.14 BXGC0052091 Isostrebluslignanaldehyde C18H16O3 OEMPNLUEIYKHQQ-HWKANZROSA-N C=CCc1ccc(c(c1)O)Oc1ccc(cc1)/C=C/C=O InChI=1S/C18H16O3/c1-2-4-15-8-11-18(17(20)13-15)21-16-9-6-14(7-10-16)5-3-12-19/h2-3,5-13,20H,1,4H2/b5-3+ (E)-3-[4-(2-hydroxy-4-prop-2-enylphenoxy)phenyl]prop-2-enal 280.11 71580866 CHEMBL2346746 BXGC0052092 Methyl pseudolarate A C23H30O6 BLWMRHVRTCANOX-CNKWFCIJSA-N COC(=O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@]23[C@@]([C@H]1CC2)(CCC(=CC3)C)OC(=O)C)/C InChI=1S/C23H30O6/c1-15-8-12-22-13-10-18(23(22,14-9-15)28-17(3)24)21(4,29-20(22)26)11-6-7-16(2)19(25)27-5/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,16-7+/t18-,21+,22+,23-/m0/s1 402.2 91885219 BXGC0052093 Mururin A C24H16O9 UZKYBGJWZRFMHC-GAJHUEQPSA-N O=c1cc2c3cc(O)c(cc3Oc3c2c(o1)c1C[C@H](O)[C@H](Oc1c3)c1ccc(c(c1)O)O)O InChI=1S/C24H16O9/c25-13-2-1-9(3-14(13)26)23-17(29)5-12-19(32-23)8-20-22-11(6-21(30)33-24(12)22)10-4-15(27)16(28)7-18(10)31-20/h1-4,6-8,17,23,25-29H,5H2/t17-,23+/m0/s1 448.08 CHEMBL2316617 BXGC0052094 n.a C29H47NO4 BXYYWRQHTUMIRK-JAUYPUGGSA-N C[C@H]1CC[C@@H](NC1)[C@H]([C@@H]1[C@H](O)C[C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C InChI=1S/C29H47NO4/c1-16-6-9-24(30-15-16)17(2)27-25(32)13-23-21-8-7-19-12-20(34-18(3)31)10-11-28(19,4)22(21)14-26(33)29(23,27)5/h7,16-17,20-27,30,32-33H,6,8-15H2,1-5H3/t16-,17+,20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m0/s1 473.35 BXGC0052095 n.a C30H48O6 PRAUVHZJPXOEIF-ZRMSNXOCSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22-,23-,24+,26-,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 504.35 98047108 BXGC0052096 n.a C18H23NO2 VUPGYGJDPXEHAE-ZNFPLGDCSA-N CC(/C=C/c1[nH]c2c(c1C[C@H]1OC1(C)C)cccc2)(O)C InChI=1S/C18H23NO2/c1-17(2,20)10-9-15-13(11-16-18(3,4)21-16)12-7-5-6-8-14(12)19-15/h5-10,16,19-20H,11H2,1-4H3/b10-9+/t16-/m1/s1 285.17 BXGC0052097 vitrofolal B C20H18O6 KITJAFVSMYZBFB-UHFFFAOYSA-N COc1cc(ccc1OC)c1c(O)c(C=O)cc2c1c(OC)c(cc2)O InChI=1S/C20H18O6/c1-24-15-7-5-12(9-16(15)25-2)17-18-11(8-13(10-21)19(17)23)4-6-14(22)20(18)26-3/h4-10,22-23H,1-3H3 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-5-methoxynaphthalene-2-carbaldehyde 354.11 44584755 CHEMBL476681 BXGC0052098 Aquifoliunine E-I C43H49NO18 KEGLSEMSUHHFTM-CRCCJMMFSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)c1ccccc1)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3 867.29 70684079 CHEMBL2047341 BXGC0052099 ligstroside C25H32O12 GMQXOLRKJQWPNB-UHFFFAOYSA-N OCC1OC(OC2OC=C(C(C2=CC)CC(=O)OCCc2ccc(cc2)O)C(=O)OC)C(C(C1O)O)O InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3 methyl 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 524.19 72727933 BXGC0052100 n.a C13H14N2O2 KHLPKFYOHNHMPR-QWRGUYRKSA-N OC1=N[C@@H](c2ccccc2)C(=O)N2[C@H]1CCC2 InChI=1S/C13H14N2O2/c16-12-10-7-4-8-15(10)13(17)11(14-12)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2,(H,14,16)/t10-,11-/m0/s1 230.11 131896652 BXGC0052101 3beta-(alpha-L-Arabinopyranosyloxy)olean-12-en-28-oic acid 6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl ester C47H76O17 NFIQKUQYFSTGFU-VWZQPUASSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-37(57)34(54)32(52)26(62-40)21-60-38-36(56)33(53)31(51)25(19-48)61-38)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)63-39-35(55)30(50)24(49)20-59-39/h8,23-40,48-57H,9-21H2,1-7H3 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a, 912.51 101623719 BXGC0052102 n.a C20H24O7 BGUFCQCRKIFYQV-NPYFDVPQSA-N O=C1O[C@@H](C[C@@]2([C@@H]1C[C@@H]1OC(=O)[C@@]3([C@]1([C@H]2CC[C@@H]3O)C)O)C)c1cocc1 InChI=1S/C20H24O7/c1-18-8-12(10-5-6-25-9-10)26-16(22)11(18)7-15-19(2)13(18)3-4-14(21)20(19,24)17(23)27-15/h5-6,9,11-15,21,24H,3-4,7-8H2,1-2H3/t11-,12+,13+,14+,15+,18-,19+,20+/m1/s1 376.15 BXGC0052103 n.a C28H46O6 PPFRJNLKWADOTL-FOUBEWMESA-N O[C@H]([C@H]([C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1[C@@H]2COC(=O)[C@@H]2[C@@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@H](C(=C)C(C)C)O InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3/t16-,17+,18-,19+,20-,21+,22-,23+,24-,25+,27-,28-/m0/s1 478.33 BXGC0052104 n.a C15H24O4 FZGIAQXFGBDFII-KFJIWYCHSA-N CCCC[C@@H](OC(=O)C)/C=C\C[C@@H]1OC(=O)C[C@H]1C InChI=1S/C15H24O4/c1-4-5-7-13(18-12(3)16)8-6-9-14-11(2)10-15(17)19-14/h6,8,11,13-14H,4-5,7,9-10H2,1-3H3/b8-6-/t11-,13-,14+/m1/s1 268.17 BXGC0052105 Pallidine C19H21NO4 FBCNBECEGOCMPI-UHFFFAOYSA-N COC1=CC23CCN(C(C2=CC1=O)Cc1c3cc(OC)c(c1)O)C InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)8-13(19)14(20)6-11-7-15(21)17(23-2)9-12(11)19/h7-10,14,21H,4-6H2,1-3H3 327.15 5320383 BXGC0052106 n.a C25H30O11 JIJCXJQRKVPZKK-YADPSDQBSA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1ccccc1)O InChI=1S/C25H30O11/c26-11-17-18(27)20(19(28)23(35-17)32-12-15-7-3-1-4-8-15)36-24-21(29)25(31,14-34-24)13-33-22(30)16-9-5-2-6-10-16/h1-10,17-21,23-24,26-29,31H,11-14H2/t17-,18-,19-,20+,21+,23-,24+,25-/m1/s1 506.18 BXGC0052107 3'-Deoxy-4-O-Methylepisappanol C17H18O5 NRDMATSOBGRQDO-IAGOWNOFSA-N CO[C@@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(cc1)O)O InChI=1S/C17H18O5/c1-21-16-14-7-6-13(19)8-15(14)22-10-17(16,20)9-11-2-4-12(18)5-3-11/h2-8,16,18-20H,9-10H2,1H3/t16-,17-/m1/s1 (3R,4R)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol 302.12 71463283 CHEMBL2208387 BXGC0052108 4'-O-Methyllicoflavanone C21H22O5 OSVQFBUNCMAMER-IBGZPJMESA-N COc1ccc(cc1CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(6-7-18(13)25-3)19-11-17(24)21-16(23)9-15(22)10-20(21)26-19/h4,6-10,19,22-23H,5,11H2,1-3H3/t19-/m0/s1 (2S)-5,7-dihydroxy-2-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 354.15 24795707 BXGC0052109 Cardamomin C16H14O4 NYSZJNUIVUBQMM-BQYQJAHWSA-N COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one 270.09 641785 50185446 CHEMBL378104 BXGC0052110 Wilfoside A C50H67NO14 FLOMIRTZSBSGEW-NBXFTRSQSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](OC(=O)c3cccnc3)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C50H67NO14/c1-29-43(53)36(58-6)25-42(60-29)65-44-30(2)61-41(26-37(44)59-7)63-35-18-19-46(4)34(24-35)17-20-49(56)38(46)27-39(64-40(52)16-15-32-12-9-8-10-13-32)47(5)48(55,21-22-50(47,49)57)31(3)62-45(54)33-14-11-23-51-28-33/h8-17,23,28-31,35-39,41- [(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclope 905.46 102165348 BXGC0052111 pantolactone C6H10O3 SERHXTVXHNVDKA-BYPYZUCNSA-N O[C@H]1C(=O)OCC1(C)C InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1 (3R)-3-hydroxy-4,4-dimethyloxolan-2-one 130.06 439368 BXGC0052112 Cuscutoside B C31H36O16 KRCLFCBIYUXSNO-ZERZVZQNSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1cc2OCOc2cc1[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C31H36O16/c32-16-8-40-30(26(36)23(16)33)41-9-22-24(34)25(35)27(37)31(47-22)46-18-5-21-20(44-11-45-21)4-13(18)29-15-7-38-28(14(15)6-39-29)12-1-2-17-19(3-12)43-10-42-17/h1-5,14-16,22-37H,6-11H2/t14-,15-,16+,22+,23-,24+,25-,26+,27+,28+,29-,30-,31+/m (2S,3R,4S,5S,6R)-2-[[6-[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 664.2 101678918 BXGC0052113 n.a C15H22BrClO HZKGRCIKQBHSNA-NFAWXSAZSA-N O[C@@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CCC(=C(C2)Cl)C InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15+/m1/s1 (3R,4S,6S)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol 332.05 53308196 BXGC0052114 Nandinin C23H23NO10 OTBWOFBYEYFNNC-YDWCALSJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C(C#N)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C23H23NO10/c24-10-17(28)13-3-5-14(6-4-13)32-23-21(31)20(30)22(18(11-25)33-23)34-19(29)8-2-12-1-7-15(26)16(27)9-12/h1-9,17-18,20-23,25-28,30-31H,11H2/b8-2+/t17?,18-,20-,21-,22-,23-/m1/s1 [(2R,3S,4R,5R,6S)-6-[4-[cyano(hydroxy)methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 473.13 6442984 BXGC0052115 ICPXYBVKOQHAOL-OPRDCNLKSA-N C11H18O5 ICPXYBVKOQHAOL-OPRDCNLKSA-N CCCCOC(=O)C1=C[C@H]([C@H]([C@@H](C1)O)O)O InChI=1S/C11H18O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5,8-10,12-14H,2-4,6H2,1H3/t8-,9-,10-/m1/s1 230.12 131667381 BXGC0052116 n.a C21H34O3 QMLICBDWONMOSK-KICYWODKSA-N COC(=O)C[C@@H](CC[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C)C InChI=1S/C21H34O3/c1-14(12-18(23)24-6)8-9-16-15(2)13-17(22)19-20(3,4)10-7-11-21(16,19)5/h13-14,16,19H,7-12H2,1-6H3/t14-,16+,19+,21-/m1/s1 334.25 BXGC0052117 Terpecurcumin R C36H42O6 GNGGJOWVRLYAHC-XXWCRPJRSA-N COc1cc(/C=C/C(=O)C(C(/C=C/CC(C2CCC(=C)C=C2)C)(C)C)C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O InChI=1S/C36H42O6/c1-24-9-15-28(16-10-24)25(2)8-7-21-36(3,4)35(31(39)19-13-26-11-17-29(37)33(22-26)41-5)32(40)20-14-27-12-18-30(38)34(23-27)42-6/h7,9,11-15,17-23,25,28,35,37-38H,1,8,10,16H2,2-6H3/b19-13+,20-14+,21-7+ (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(E)-2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-3-en-2-yl]hepta-1,6-diene-3,5-dione 570.3 102230693 BXGC0052118 3-O-Beta-D-Quinovopyranosylperiplogenin C29H44O9 RAWRNCRYFFPACC-XQTOAQGXSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22-,23+,24-,25+,26-,27-,28+,29+/m1/s1 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 536.3 23642400 CHEMBL400356 BXGC0052119 n.a C48H28O30 MVJJDNSSMDZLJK-ZNVBVIBUSA-N O[C@H]1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@@H]1OC(=O)c1cc(O)c(c(c1c1cc(C(=O)O2)c(O)c(c1O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O InChI=1S/C48H28O30/c49-11-2-7-15(29(57)26(11)54)6-1-10(25(53)34(62)24(6)52)45(68)77-40-37-14(73-48(71)41(40)78-43(7)66)5-72-42(65)8-3-12(50)27(55)30(58)16(8)18-22-20-21-23(47(70)76-38(20)35(63)32(18)60)19(33(61)36(64)39(21)75-46(22)69)17-9(44(67)74-37)4-1 1084.07 BXGC0052120 n.a C19H31NO12 LELNPYJXQDAQQF-XJXGYPLNSA-N OC[C@H]1O[C@@H](OC[C@H](NC2=C(OC)C(=O)C[C@@](C2)(O)CO)CCC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H31NO12/c1-30-17-10(4-19(29,8-22)5-11(17)23)20-9(2-3-13(24)25)7-31-18-16(28)15(27)14(26)12(6-21)32-18/h9,12,14-16,18,20-22,26-29H,2-8H2,1H3,(H,24,25)/t9-,12-,14-,15+,16-,18-,19-/m1/s1 465.18 BXGC0052121 n.a C15H21ClO5 JQEVRUOYMIYXTA-DVRRRUSFSA-N ClC[C@@]1(O)C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2[C@H](C)[C@H](C1)O InChI=1S/C15H21ClO5/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h7-13,17-18,20H,1,3-5H2,2H3/t7-,8+,9+,10+,11+,12-,13-,15+/m1/s1 (3S,3aR,4S,6aR,8S,9S,9aR,9bR)-3-(chloromethyl)-3,4,8-trihydroxy-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one 316.11 11197890 BXGC0052122 n.a C46H72O17 YTXBZOXUBSFCCT-AMPKYAMPSA-N O=C[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)CC[C@@H]2[C@@]1(O)C[C@H](OC1=O)C=C(C)C)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C46H72O17/c1-21(2)16-23-17-46(56,41(55)60-23)25-10-13-43(6)24(25)8-9-29-44(43,7)14-11-28-42(4,5)30(12-15-45(28,29)20-47)61-40-37(63-39-35(54)33(52)31(50)22(3)59-39)36(27(49)19-58-40)62-38-34(53)32(51)26(48)18-57-38/h16,20,22-40,48-54,56H,8-15,17- 896.48 BXGC0052123 Aconitine C34H47NO11 XFSBVAOIAHNAPC-UHFFFAOYSA-N COCC12CN(CC)C3C4(C2C(OC)C3C2(C3C4CC(C3OC(=O)c3ccccc3)(C(C2O)OC)O)OC(=O)C)C(CC1O)OC InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3 645.31 2012 BXGC0052124 Neglignan C C22H22O8 VSTIJDYPLCUJNX-UHFFFAOYSA-N COc1c(c(CC(=O)C)cc2c1OCO2)c1c(CC(=O)C)cc2c(c1OC)OCO2 InChI=1S/C22H22O8/c1-11(23)5-13-7-15-19(29-9-27-15)21(25-3)17(13)18-14(6-12(2)24)8-16-20(22(18)26-4)30-10-28-16/h7-8H,5-6,9-10H2,1-4H3 1-[7-methoxy-6-[4-methoxy-6-(2-oxopropyl)-1,3-benzodioxol-5-yl]-1,3-benzodioxol-5-yl]propan-2-one 414.13 71726088 CHEMBL2386331 BXGC0052125 n.a C15H26O2 SFJOMLIUSIKKRA-FWZIUSJTSA-N O[C@@H]1CC[C@@]2(C[C@@]1(C)CC[C@@H]1[C@H]2CC1(C)C)O InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12-,14-,15+/m1/s1 238.19 76325936 CHEMBL3138629 BXGC0052126 (R)-1-phenylethanol C8H10O WAPNOHKVXSQRPX-SSDOTTSWSA-N C[C@H](c1ccccc1)O InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1 (1R)-1-phenylethanol 122.07 637516 DB04784 SS2 CHEMBL151062 BXGC0052127 cnidimoside A C21H26O10 VZTJAPXJLBMTAU-XQGMFAHKSA-N OC[C@H]1O[C@@H](OC/C(=C\Cc2c(O)cc3c(c2O)c(=O)cc(o3)C)/C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H26O10/c1-9(8-29-21-20(28)19(27)18(26)15(7-22)31-21)3-4-11-12(23)6-14-16(17(11)25)13(24)5-10(2)30-14/h3,5-6,15,18-23,25-28H,4,7-8H2,1-2H3/b9-3-/t15-,18-,19+,20-,21-/m1/s1 5,7-dihydroxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one 438.15 21603474 CHEMBL2087917 BXGC0052128 (+)-Miliusol C18H24O4 LZYGZWJAFQLDDH-FWDDYHNSSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)C=CC2=O)/CCC=C(C)C InChI=1S/C18H24O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,14,16,19H,4,6,10-11H2,1-3H3/b13-9+/t14-,16-,18+/m1/s1 (1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione 304.17 11956143 CHEMBL382849 BXGC0052129 2-O-(6-O-Acetyl-alpha-D-glucopyranosyl)-6-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-beta-D-fructofuranose C24H32O15 ZIUKDKVKRXUKAP-LUFLMYNCSA-N OC[C@]1(O[C@@H]([C@H]([C@@H]1O)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C24H32O15/c1-11(26)35-8-15-18(29)20(31)21(32)23(37-15)39-24(10-25)22(33)19(30)16(38-24)9-36-17(28)6-4-12-3-5-13(27)14(7-12)34-2/h3-7,15-16,18-23,25,27,29-33H,8-10H2,1-2H3/b6-4+/t15-,16-,18-,19-,20+,21-,22+,23-,24+/m1/s1 [(2R,3S,4S,5S)-5-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 560.17 11092923 BXGC0052130 Delphinine C33H45NO9 REVYTWNGZDPRKE-DBMGXYMYSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C(C3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24?,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1 599.31 118701199 BXGC0052131 2-Deoxycucurbitacin D C30H44O6 KMFVVUWIGLRRLZ-NTLQYXAJSA-N O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(O)(C)C)(O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1CCC(=O)C2(C)C)C)C InChI=1S/C30H44O6/c1-25(2,35)14-13-22(33)30(8,36)24-19(31)15-27(5)20-11-9-17-18(10-12-21(32)26(17,3)4)29(20,7)23(34)16-28(24,27)6/h9,13-14,18-20,24,31,35-36H,10-12,15-16H2,1-8H3/b14-13+/t18-,19-,20+,24+,27+,28-,29+,30+/m1/s1 (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione 500.31 21597452 CHEMBL493647 BXGC0052132 cyclo(alanyl-leucyl) C9H16N2O2 DBJPZCJQDRPOME-BQBZGAKWSA-N CC(C[C@@H]1N=C(O)[C@@H](N=C1O)C)C InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1 (3S,6S)-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione 184.12 13879946 CHEMBL1957401 BXGC0052133 3,6-Dimethyl-1H-indazole C9H10N2 YELUYTLFUPWAIQ-UHFFFAOYSA-N Cc1ccc2c(c1)n[nH]c2C InChI=1S/C9H10N2/c1-6-3-4-8-7(2)10-11-9(8)5-6/h3-5H,1-2H3,(H,10,11) 3,6-dimethyl-2H-indazole 146.08 589741 BXGC0052134 Thalcimine C38H40N2O7 YWNUNVSMOKMJMG-UHFFFAOYSA-N COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3c1cc(Oc1c4C(C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3 InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3 636.28 494542 BXGC0052135 n.a C54H88O22 ZNCICNMLFHKBJO-KCEGJMJJSA-N OC[C@@H]1O[C@H](OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@H]4O[C@@H](C)[C@@H]([C@H]([C@@H]4O[C@H]4O[C@@H](C)[C@@H]([C@H]([C@@H]4O)O)O)O)O)[C@H]3CC(CC2)(C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([ InChI=1S/C54H88O22/c1-23-32(58)36(62)40(66)44(69-23)74-42-38(64)33(59)24(2)70-46(42)73-31-12-13-50(5)29(51(31,6)22-57)11-14-53(8)30(50)10-9-25-26-19-49(3,4)15-17-54(26,18-16-52(25,53)7)48(68)76-47-43(39(65)35(61)28(21-56)72-47)75-45-41(67)37(63)34(60)27(2 1088.58 BXGC0052136 Wilfornine C42H48N2O18 AOZDZAAVWCWXHI-XKVHHITMSA-N CC(=O)OCC12C(OC(=O)C)[C@@H](OC(=O)c3cccnc3)C3[C@](C42OC(C(C(C1OC(=O)C)OC(=O)C)C4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O InChI=1S/C42H48N2O18/c1-20-13-14-28-27(12-10-16-44-28)38(52)55-18-39(7)29-30(56-22(3)46)34(58-24(5)48)41(19-54-21(2)45)35(59-25(6)49)31(60-37(51)26-11-9-15-43-17-26)33(61-36(20)50)40(8,53)42(41,62-39)32(29)57-23(4)47/h9-12,15-17,20,29-35,53H,13-14,18-19H2 868.29 5315313 BXGC0052137 14-deoxy-17-hydroxyandrographolide C20H32O5 LMOGEODVJJLYGW-UQZPWQSVSA-N OC[C@H]1CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CC[C@H]([C@@]2(C)CO)O InChI=1S/C20H32O5/c1-19-9-7-17(23)20(2,12-22)16(19)6-4-14(11-21)15(19)5-3-13-8-10-25-18(13)24/h8,14-17,21-23H,3-7,9-12H2,1-2H3/t14-,15-,16+,17-,19+,20+/m1/s1 4-[2-[(1R,2S,4aS,5R,6R,8aS)-6-hydroxy-2,5-bis(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-2H-furan-5-one 352.22 11631693 CHEMBL479489 BXGC0052138 (+)-aristolone C15H22O UGVIZCBJCSXBCJ-GCVYGYKWSA-N O=C1C=C2CCC[C@@H]([C@]2([C@@H]2[C@H]1C2(C)C)C)C InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m0/s1 (1aS,7S,7aS,7bR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one 218.17 12305213 CHEMBL499142 BXGC0052139 quercetin 3-O-alpha-(6'''-caffeoylglucosyl-beta-1,2-rhamnoside) C36H36O19 YFERBGPVRSLDSL-GVZNLTFMSA-N O=C(OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C36H36O19/c1-13-26(44)30(48)34(55-35-31(49)29(47)27(45)23(53-35)12-50-24(43)7-3-14-2-5-17(38)19(40)8-14)36(51-13)54-33-28(46)25-21(42)10-16(37)11-22(25)52-32(33)15-4-6-18(39)20(41)9-15/h2-11,13,23,26-27,29-31,34-42,44-45,47-49H,12H2,1H3/b7-3+/t13 [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 772.19 11274280 BXGC0052140 Ardisiamamilloside H C47H74O17 LDHINNKHMNWJCX-LOFXXVTMSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H74O17/c1-22-30(51)33(54)36(57)39(60-22)64-37-34(55)31(52)23(18-48)61-40(37)62-24-19-58-38(35(56)32(24)53)63-29-10-11-43(5)25(41(29,2)3)8-12-44(6)26(43)9-13-47-27-16-42(4,20-49)14-15-46(27,21-59-47)28(50)17-45(44,47)7/h20,22-27,29-40,48,51-57H 910.49 11125847 CHEMBL429197 BXGC0052141 (1S,4E,6R,7S)-4-Methyl-7-isopropyl-10-methylene-4-cyclodecene-1,6-diol C15H26O2 WQYONXWMGBWUDV-SNSYNLEUSA-N C/C/1=C\[C@H](O)[C@@H](CCC(=C)[C@H](CC1)O)C(C)C InChI=1S/C15H26O2/c1-10(2)13-7-6-12(4)14(16)8-5-11(3)9-15(13)17/h9-10,13-17H,4-8H2,1-3H3/b11-9+/t13-,14-,15-/m0/s1 (1R,2E,6S,10S)-3-methyl-7-methylidene-10-propan-2-ylcyclodec-2-ene-1,6-diol 238.19 100982187 BXGC0052142 6'-O-(1-Hydroxy-4-Oxo-Cyclohexanacetyl)Acteoside C37H46O18 PMMYCTDNPFFVSX-JUQAZGJBSA-N O=C1CCC(CC1)(O)CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C37H46O18/c1-18-29(45)30(46)31(47)36(52-18)55-34-32(48)35(50-13-10-20-3-6-23(40)25(42)15-20)53-26(17-51-28(44)16-37(49)11-8-21(38)9-12-37)33(34)54-27(43)7-4-19-2-5-22(39)24(41)14-19/h2-7,14-15,18,26,29-36,39-42,45-49H,8-13,16-17H2,1H3/b7-4+/t18-, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[2-(1-hydroxy-4-oxocyclohexyl)acetyl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 778.27 44140015 CHEMBL555032 BXGC0052143 clausine N C14H11NO3 USLLRQCTAZQWLY-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(cc1)C(=O)O InChI=1S/C14H11NO3/c1-18-9-3-4-10-11-6-8(14(16)17)2-5-12(11)15-13(10)7-9/h2-7,15H,1H3,(H,16,17) 241.07 11954806 CHEMBL2260662 BXGC0052144 Loganicacid C16H24O10 JNNGEAWILNVFFD-MPDOOZMSSA-N OC[C@H]1OC(O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6-,8+,9-,10-,11-,12+,13-,15+,16?/m1/s1 (1S,4aS,6S,7S,7aS)-6-hydroxy-7-methyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 376.14 45358135 BXGC0052145 n.a C19H26BrClO5 IZUAHIQVPWUNPB-OYNKFBMBSA-N C#C/C=C\C[C@@H]1O[C@H](C[C@@H]([C@H](C[C@H]1OC(=O)C)Cl)OC(=O)C)[C@H](CC)Br InChI=1S/C19H26BrClO5/c1-5-7-8-9-16-19(25-13(4)23)10-15(21)18(24-12(3)22)11-17(26-16)14(20)6-2/h1,7-8,14-19H,6,9-11H2,2-4H3/b8-7-/t14-,15-,16-,17+,18-,19+/m0/s1 448.07 BXGC0052146 macranthoidin A C59H96O27 VUEGHZSQVJADCO-LDNGJIBLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(CC4C4=CCC5[C@@]([C@@]4(CC3)C)(C)CCC3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-5 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy 1236.61 3086656 BXGC0052147 lamiophlomiol A C11H14O6 DBSFXQQYSTYAIT-UHFFFAOYSA-N COC(=O)C1=COC(C2C1C(O)C1C2(O1)C)O InChI=1S/C11H14O6/c1-11-6-5(7(12)8(11)17-11)4(9(13)15-2)3-16-10(6)14/h3,5-8,10,12,14H,1-2H3 methyl 2,6-dihydroxy-1a-methyl-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-d]pyran-5-carboxylate 242.08 125923 BXGC0052148 3,7-dimethyl-7-octen-1-ol C10H20O JGQFVRIQXUFPAH-JTQLQIEISA-N OCC[C@H](CCCC(=C)C)C InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3/t10-/m0/s1 (3S)-3,7-dimethyloct-7-en-1-ol 156.15 81263 CHEMBL3182701 BXGC0052149 2,3',4,6-Tetrahydroxybenzophenone C13H10O5 QWRYPHZJTWQLFX-UHFFFAOYSA-N Oc1cccc(c1)C(=O)c1c(O)cc(cc1O)O InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H (3-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone 246.05 440991 CHEMBL445711 BXGC0052150 n.a C23H36O5 ONPOWLBCRWGGSD-NCPPBXHPSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)OC)OC(=O)C)\C InChI=1S/C23H36O5/c1-15(12-14-24)7-9-18-16(2)8-10-19-22(18,4)13-11-20(28-17(3)25)23(19,5)21(26)27-6/h12,18-20,24H,2,7-11,13-14H2,1,3-6H3/b15-12+/t18-,19+,20+,22+,23+/m0/s1 392.26 BXGC0052151 n.a C19H22O6 YRUWRVGOCZWDBR-UVTPGSKWSA-N OCC(=C)C(=O)O[C@H]1/C=C(/C=O)\CC/C=C(\C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C InChI=1S/C19H22O6/c1-11-5-4-6-14(10-21)8-16(24-18(22)12(2)9-20)17-13(3)19(23)25-15(17)7-11/h5,8,10,15-17,20H,2-4,6-7,9H2,1H3/b11-5-,14-8+/t15-,16+,17+/m1/s1 [(3aS,4S,5E,9Z,11aR)-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate 346.14 53494931 BXGC0052152 Monoricinolein C21H40O5 HDIFHQMREAYYJW-FMIVXFBMSA-N CCCCCCC(C/C=C/CCCCCCCC(=O)OCC(CO)O)O InChI=1S/C21H40O5/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21(25)26-18-20(24)17-22/h9,12,19-20,22-24H,2-8,10-11,13-18H2,1H3/b12-9+ 2,3-dihydroxypropyl (E)-12-hydroxyoctadec-9-enoate 372.29 5928432 BXGC0052153 Takanechromone B C17H20O9 XXVQMLKMHPWDOH-ZQOQDGPXSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)CC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H20O9/c1-2-7-6-24-10-4-8(3-9(19)12(10)13(7)20)25-17-16(23)15(22)14(21)11(5-18)26-17/h3-4,6,11,14-19,21-23H,2,5H2,1H3/t11-,14-,15+,16-,17-/m1/s1 3-ethyl-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 368.11 25243427 BXGC0052154 Hedychenone C20H26O2 MXTCKNHXBBXULO-ZJDHVTHPSA-N CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1 (4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one 298.19 12067184 CHEMBL450467 BXGC0052155 Vitexin C21H20O10 SGEWCQFRYRRZDC-VPRICQMDSA-M OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)[O-])O InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-1/t14-,17-,18+,19-,21+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-olate 431.1 49791957 BXGC0052156 n.a C20H30O4 HZAPTPBMBOIGCM-ABDOXVJHSA-N C/C/1=C\CC/C(=C/CC[C@]([C@@H](C[C@H]2[C@H](C1)OC(=O)C2=C)O)(C)O)/C InChI=1S/C20H30O4/c1-13-7-5-8-14(2)11-17-16(15(3)19(22)24-17)12-18(21)20(4,23)10-6-9-13/h8-9,16-18,21,23H,3,5-7,10-12H2,1-2,4H3/b13-9+,14-8+/t16-,17+,18-,20+/m1/s1 334.21 BXGC0052157 4-(Ethoxymethyl)phenyl 3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside C21H32O12 AJDXQSQMUNWWHR-LIFQWCEDSA-N CCOCc1ccc(cc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C21H32O12/c1-2-29-9-10-3-5-11(6-4-10)30-21-18(28)19(15(25)13(8-23)32-21)33-20-17(27)16(26)14(24)12(7-22)31-20/h3-6,12-28H,2,7-9H2,1H3/t12-,13-,14-,15-,16+,17-,18-,19+,20+,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 476.19 24879013 CHEMBL469216 BXGC0052158 n.a C15H26O IHEUASSNMSDWFX-XFMPKHEZSA-N CC([C@H]1CC[C@@H]([C@H]2C1=C[C@@](C)(O)CC2)C)C InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h9-13,16H,5-8H2,1-4H3/t11-,12+,13-,15-/m0/s1 222.2 BXGC0052159 Artesunate C19H28O8 FIHJKUPKCHIPAT-NKHDUEHSSA-N OC(=O)CCC(=O)O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18-,19-/m1/s1 384.18 65664 BXGC0052160 dicliripariside B C31H36O16 ISVJQJMGKFYXBW-OQZZIDIHSA-N COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)OC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)oc(cc2=O)c1ccc(cc1)OC InChI=1S/C31H36O16/c1-12-27(44-13(2)32)23(36)25(38)30(43-12)42-11-20-21(34)22(35)24(37)31(47-20)46-19-9-16-17(33)10-18(14-5-7-15(40-3)8-6-14)45-28(16)26(39)29(19)41-4/h5-10,12,20-25,27,30-31,34-39H,11H2,1-4H3/t12-,20+,21+,22-,23-,24+,25+,27-,30+,31+/m0/s1 [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate 664.2 11972334 BXGC0052161 3-Decen-2-ol, (Z)- C10H20O HZRSDQXGMJFUKO-HJWRWDBZSA-N CCCCCC/C=C\C(O)C InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h8-11H,3-7H2,1-2H3/b9-8- (Z)-dec-3-en-2-ol 156.15 5365767 BXGC0052162 n.a C36H30O16 SNKFFCBZYFGCQN-VWUOOIFGSA-L O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)[O-])/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)[O-])[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/p-2/b10-5+/t27-,28 716.14 BXGC0052163 salvianolic acid B C36H30O16 SNKFFCBZYFGCQN-VWUOOIFGSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31 (2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 718.15 6451084 CHEMBL1615434 BXGC0052164 Desoxyartemisinin C15H22O4 ZQGMLVQZBIKKMP-XRNKLDBLSA-N C[C@@H]1CC[C@@H]2C34[C@H]1CC[C@](O3)(O[C@H]4OC(=O)[C@@H]2C)C InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15?/m1/s1 266.15 45038803 BXGC0052165 2-methyl-1,3-propanediol C4H10O2 QWGRWMMWNDWRQN-UHFFFAOYSA-N OCC(CO)C InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3 2-methylpropane-1,3-diol 90.07 75103 CHEMBL3183047 BXGC0052166 n.a C35H58O7 SYUYZPNEOBRDLE-GUIQJDCQSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3/t21-,22+,23+,24+,25+,26-,27-,28+,29-,31+,32-,33+,34+,35+/m0/s1 590.42 BXGC0052167 7-phenyl-2,4,6-heptatriyn-1-ol C13H8O OBLAWABLSMUERW-UHFFFAOYSA-N OCC#CC#CC#Cc1ccccc1 InChI=1S/C13H8O/c14-12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11,14H,12H2 7-phenylhepta-2,4,6-triyn-1-ol 180.06 3085176 BXGC0052168 Hydroxyisopiloselloidone C18H24O4 PWVHOWFSWUREIY-VOTSOKGWSA-N CC(CC(=O)c1cc(cc(c1O)/C=C/C(O)(C)C)C(=O)C)C InChI=1S/C18H24O4/c1-11(2)8-16(20)15-10-14(12(3)19)9-13(17(15)21)6-7-18(4,5)22/h6-7,9-11,21-22H,8H2,1-5H3/b7-6+ 1-[5-acetyl-2-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-3-methylbutan-1-one 304.17 5318238 BXGC0052169 n.a C68H48O44 BNKSPYAMWLMCHP-KQZWVDHMSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1O[C@@H]2COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c4O)O)O)O)O)O)cc(O)c(c3O)O)O) InChI=1S/C68H48O44/c69-20-1-12(59(93)109-56-52(92)54-29(105-67(56)101)10-102-60(94)13-3-21(70)38(78)45(85)31(13)33-15(62(96)107-54)5-23(72)40(80)47(33)87)2-28(37(20)77)104-53-19(9-27(76)44(84)51(53)91)66(100)112-68-58-57(110-64(98)17-7-25(74)42(82)49(89)3 1568.15 BXGC0052170 n.a C25H38O3 HUBNTOCYINXDKX-SJBUDWPXSA-N CC[C@@H](/C=C(/C(=O)/C(=C/[C@H](/C=C(/C=C(/C(=O)[C@H](C(=O)CC)C)\C)\C)C)/C)\C)C InChI=1S/C25H38O3/c1-10-16(3)13-19(6)24(27)20(7)14-17(4)12-18(5)15-21(8)25(28)22(9)23(26)11-2/h12-17,22H,10-11H2,1-9H3/b18-12+,19-13+,20-14+,21-15+/t16-,17-,22-/m0/s1 386.28 BXGC0052171 6-methoxycoumarin C10H8O3 VKVCJIMMVPXDQD-UHFFFAOYSA-N COc1ccc2c(c1)ccc(=O)o2 InChI=1S/C10H8O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h2-6H,1H3 6-methoxychromen-2-one 176.05 11240776 CHEMBL496547 BXGC0052172 12-octadecenoic acid C18H34O2 OXEDXHIBHVMDST-SREVYHEPSA-N CCCCC/C=C\CCCCCCCCCCC(=O)O InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7H,2-5,8-17H2,1H3,(H,19,20)/b7-6- (Z)-octadec-12-enoic acid 282.26 446285 50357387 CHEMBL1917278 BXGC0052173 stigmastanol C29H52O LGJMUZUPVCAVPU-KZXGMYDKSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24+,25-,26+,27+,28+,29-/m1/s1 (3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 416.4 15559396 BXGC0052174 bruceine D C20H26O9 JBDMZGKDLMGOFR-UHFFFAOYSA-N CC1=CC(=O)C(C2(C1CC1OC(=O)C(C3(C41C2C(O)C(C3(OC4)C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3 410.16 432922 BXGC0052175 n.a C42H64O14 CWDHKGKLSUVPHS-ZDOPTMPSSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)C1=CC(=O)O[C@@H]1C InChI=1S/C42H64O14/c1-20-27(15-33(44)50-20)41(5)13-12-26-25(40(41)46)11-10-24-14-29(28(43)19-42(24,26)6)54-34-17-31(48-8)38(22(3)52-34)56-36-18-32(49-9)39(23(4)53-36)55-35-16-30(47-7)37(45)21(2)51-35/h10,15,20-23,25-26,28-32,34-39,43,45H,11-14,16-19H2,1-9 (2R)-3-[(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phe 792.43 25232021 CHEMBL4216919 BXGC0052176 BULBINELONESIDE E C34H34O17 XGCASWJNESGTQB-VYXWDZSFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)Oc2cc(O)c(c(c2C(=O)C)O)c2c(C)cc(c3c2C(=O)c2cccc(c2C3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H34O17/c1-10-6-14(38)23-24(25(41)12-4-3-5-13(37)21(12)28(23)44)19(10)22-15(39)7-17(20(11(2)36)27(22)43)49-33-31(47)32(16(40)9-48-33)51-34-30(46)29(45)26(42)18(8-35)50-34/h3-7,16,18,26,29-35,37-40,42-43,45-47H,8-9H2,1-2H3/t16-,18-,26-,29+,30-,3 1-[3-acetyl-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-4,5-dihydroxy-2-methylanthracene-9,10-dione 714.18 11828655 CHEMBL500980 BXGC0052177 n.a C23H37NO2 YIGHZHOPCWHUCU-BPEWGCAGSA-N CC[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C[C@@H](O)[C@@H](C2)N(C)C InChI=1S/C23H37NO2/c1-6-16-20(25)12-18-15-8-7-14-11-19(24(4)5)21(26)13-23(14,3)17(15)9-10-22(16,18)2/h7,15-19,21,26H,6,8-13H2,1-5H3/t15-,16+,17+,18+,19-,21-,22-,23+/m1/s1 359.28 BXGC0052178 3-acetylaconitine C36H49NO12 RIPYIJVYDYCPKW-UXFCHLKDSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1OC(=O)C)OC InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22-,23+,24-,25?,26+,27-,28-,29+,30- 687.33 102004916 BXGC0052179 rayon, purified C18H32O16 FYGDTMLNYKFZSV-CSHPIKHBSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 504.17 440950 CT3 BXGC0052180 n.a C12H21NO ZJDVIVOFURPUPP-UHFFFAOYSA-N CCCCCCCC=CC=CC(=N)O InChI=1S/C12H21NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h8-11H,2-7H2,1H3,(H2,13,14) dodeca-2,4-dienamide 195.16 57265506 BXGC0052181 Methyl 2-decenoate C11H20O2 VVBWOSGRZNCEBX-MDZDMXLPSA-N CCCCCCC/C=C/C(=O)OC InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-8H2,1-2H3/b10-9+ methyl (E)-dec-2-enoate 184.15 5368064 BXGC0052182 tanshinaldehyde C19H18O4 JRMAMBGELPWLSV-UHFFFAOYSA-N O=CC1(C)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OCC2C InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,9-10H,3-4,7-8H2,1-2H3 1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carbaldehyde 310.12 124268 BXGC0052183 n.a C32H38O19 IETHJOSAGYFEFJ-YNPHYVAESA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H38O19/c1-11-19(36)22(39)24(41)29(46-11)48-14-6-15(35)18-16(7-14)49-26(27(21(18)38)51-30-25(42)23(40)20(37)17(8-33)50-30)12-2-4-13(5-3-12)47-31-28(43)32(44,9-34)10-45-31/h2-7,11,17,19-20,22-25,28-31,33-37,39-44H,8-10H2,1H3/t11-,17+,19-,20+,22+ 726.2 BXGC0052184 Yadanzioside I C29H38O16 QVXFIBXCQCYPLP-WQZWDNGFSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11-,13+,14+,15+,16-,17+,18+,20+,21+,22+,23-,25-,27 642.22 10484290 CHEMBL506706 BXGC0052185 n.a C15H16O3 ZJTDAKVMLPHOPD-DRMOVWBPSA-N C[C@@H]1/C=C\C=C\2/C[C@H](c3c(C1)occ3C)OC2=O InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h3-5,8-9,13H,6-7H2,1-2H3/b4-3-,11-5+/t9-,13-/m1/s1 244.11 BXGC0052186 8-heptadecene C17H34 BIQKRILZMDQPHI-ICFOKQHNSA-N CCCCCCCC/C=C\CCCCCCC InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h15,17H,3-14,16H2,1-2H3/b17-15- (Z)-heptadec-8-ene 238.27 5352243 BXGC0052187 n.a C19H28O13 ZPQOXWLHAKLROW-XXQLXNJGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)cccc3CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H28O13/c20-4-7-2-1-3-8(22)17(7)32-19-16(28)14(26)12(24)10(31-19)6-29-18-15(27)13(25)11(23)9(5-21)30-18/h1-3,9-16,18-28H,4-6H2/t9-,10-,11-,12-,13+,14+,15-,16-,18-,19+/m1/s1 464.15 71624490 CHEMBL2385172 BXGC0052188 Vulgarol B C15H24O XQPMEWZJPNAPBK-IDTBKSBVSA-N OC1C=C(C)C2C3[C@H]1C2(C)CCCC3(C)C InChI=1S/C15H24O/c1-9-8-10(16)12-13-11(9)15(12,4)7-5-6-14(13,2)3/h8,10-13,16H,5-7H2,1-4H3/t10?,11?,12-,13?,15?/m0/s1 220.18 91748781 BXGC0052189 beta1-Solasonine C39H63NO11 NCIZYLQHZNMNLA-DEMVPPTDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(45)30(43)27(17-41)49-36)50-35-33(46)31(44)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26 721.44 102492766 BXGC0052190 n.a C24H30O5 LFLJTMIVTFTLOA-RKFOHNIOSA-N O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)O InChI=1S/C24H30O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12-13,15-20,26H,3-4,6-11H2,1H3/t15-,16+,17-,18-,19-,20-,22-,23-,24-/m1/s1 398.21 BXGC0052191 n.a C30H50O WSPRAEIJBDUDRX-MPJPVBFLSA-N CC(=CCC[C@H]([C@H]1CC[C@]2([C@]1(C)CC[C@@]1([C@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C)C)C InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30-/m1/s1 426.39 BXGC0052192 kushenin C16H14O5 NYGZYUAVZPIKBZ-UHFFFAOYSA-N COc1cc2c(cc1O)OC1C2COc2c1ccc(c2)O InChI=1S/C16H14O5/c1-19-15-5-10-11-7-20-13-4-8(17)2-3-9(13)16(11)21-14(10)6-12(15)18/h2-6,11,16-18H,7H2,1H3 8-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 286.08 5318889 BXGC0052193 isobornyl propionate C13H22O2 FAFMZORPAAGQFV-UHFFFAOYSA-N CCC(=O)OC1CC2C(C1(C)CC2)(C)C InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3 (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) propanoate 210.16 89306 BXGC0052194 n.a C13H10O ZJMXHGIVVFPAJY-OBXXYZRDSA-N CC#CC#CC#C/C=C\[C@@H]1O[C@@H]1C=C InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10-/t12-,13+/m1/s1 182.07 BXGC0052195 (+)-Simulanol C21H24O7 SGRRPSBKBJVKJE-BMSLLPBFSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1cc(OC)c(c(c1)OC)O InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m0/s1 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol 388.15 52918181 CHEMBL1761711 BXGC0052196 Heteroclitin C C28H34O8 PZUDCPSZWPLXKT-WKYRDZLPSA-N C/C=C(/C(=O)O[C@H]1[C@H](C)[C@H](C)Cc2c(c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)\C InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9+/t15-,16-,23+/m1/s1 498.23 101620878 BXGC0052197 Ginsenoside Ra1 C58H98O26 KVMXBSSOCCPAOR-WWJNHZDPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@ InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(81-52)22-76-49-45(72)40(67)31(23-77-49)80-50-44(71)36(63)27(62)21-75-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(43(70)38(65)29(20-60)79-53)83-5 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl 1210.63 100941542 BXGC0052198 3beta-Hydroxysempervirol C20H30O2 CYCUDJXIJBGDKE-CMKODMSKSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CCc1c2cc(C(C)C)c(c1)O)C InChI=1S/C20H30O2/c1-12(2)14-11-15-13(10-16(14)21)6-7-17-19(3,4)18(22)8-9-20(15,17)5/h10-12,17-18,21-22H,6-9H2,1-5H3/t17-,18-,20+/m0/s1 (2S,4aS,10aR)-1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol 302.22 102194918 BXGC0052199 n.a C35H34O19 FBBKXUQEUJYJAW-JGQSDYOQSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C35H34O19/c36-11-23-27(46)29(48)33(54-34-32(26(45)21(43)12-49-34)52-24(44)6-2-13-1-4-16(38)18(40)7-13)35(51-23)53-31-28(47)25-20(42)9-15(37)10-22(25)50-30(31)14-3-5-17(39)19(41)8-14/h1-10,21,23,26-27,29,32-43,45-46,48H,11-12H2/b6-2+/t21-,23+,26-, 758.17 BXGC0052200 coniferyl 8-methylnonanoate C20H30O4 MPGLKHMQOVOUKA-CSKARUKUSA-N COc1cc(/C=C/COC(=O)CCCCCCC(C)C)ccc1O InChI=1S/C20H30O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h8,10,12-13,15-16,21H,4-7,9,11,14H2,1-3H3/b10-8+ [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] 8-methylnonanoate 334.21 17754750 BXGC0052201 n.a C24H50 WCAGWYVPTZQWEN-XMMPIXPASA-N CCCCCCCCCCCCCCCCCCCC[C@@H](CC)C InChI=1S/C24H50/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(3)5-2/h24H,4-23H2,1-3H3/t24-/m1/s1 338.39 BXGC0052202 Afzelechin-3-O-Alpha-Lrhamnopyranoside C21H24O9 SQJLTDFIOMWZDE-QUYVSAIISA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C21H24O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-7,9,16-27H,8H2,1H3/t9-,16-,17-,18+,19+,20+,21-/m0/s1 (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol 420.14 44584170 50269600 CHEMBL517149 BXGC0052203 pericyclivine C20H22N2O2 VXRAIAAMNNTQES-HMVDDCJGSA-N COC(=O)C1[C@@H]2CC3N([C@@H]1Cc1c3[nH]c3c1cccc3)C/C/2=C\C InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3+/t13-,16-,17?,18?/m1/s1 322.17 11969544 BXGC0052204 Isobetanin C24H26N2O13 DHHFDKNIEVKVKS-RYGANQNKSA-N OC[C@H]1O[C@@H](Oc2cc3C[C@H]([N+](=CC=C4C[C@@H](NC(=C4)C(=O)O)C(=O)O)c3cc2[O-])C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14+,17-,18-,19+,20-,24-/m1/s1 (2S)-1-[(2Z)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate 550.14 6325438 BXGC0052205 n.a C5H7NO2 CHCSGFOBXCEDPI-RXMQYKEDSA-N O[C@@H](C(=C)CO)C#N InChI=1S/C5H7NO2/c1-4(3-7)5(8)2-6/h5,7-8H,1,3H2/t5-/m1/s1 113.05 BXGC0052206 3'-O-Methylbrazilin C17H16O5 RDWWRPSMRUBPHK-DLBZAZTESA-N COc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(cc1OC3)O)O InChI=1S/C17H16O5/c1-21-15-4-9-7-17(20)8-22-14-5-10(18)2-3-11(14)16(17)12(9)6-13(15)19/h2-6,16,18-20H,7-8H2,1H3/t16-,17+/m0/s1 (6aS,11bR)-9-methoxy-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,10-triol 300.1 13846641 CHEMBL2207721 BXGC0052207 cis-Sesquisabinene hydrate C15H26O IRDFGGRWKUKANK-CBNXCZCTSA-N CC(=CCC[C@H](C12CC[C@@]([C@H]2C1)(C)O)C)C InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,14-,15?/m1/s1 (4R,5S)-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hexan-4-ol 222.2 91753540 BXGC0052208 Excoecarin V3 C20H32O3 IPQYREFAGRPQPJ-YDMLNEHTSA-N OC(=O)CC[C@]1(C)[C@H](CC[C@]23[C@H]1C[C@H](CC2)[C@@](C3)(C)O)C(=C)C InChI=1S/C20H32O3/c1-13(2)15-6-10-20-9-5-14(19(4,23)12-20)11-16(20)18(15,3)8-7-17(21)22/h14-16,23H,1,5-12H2,2-4H3,(H,21,22)/t14-,15+,16-,18+,19-,20+/m0/s1 320.24 10903305 BXGC0052209 n.a C20H24O6 LTXDJOCJYDKONK-OEXHUZGPSA-N C/C=C(\C(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)C(=C)C(=O)O)/C InChI=1S/C20H24O6/c1-7-10(3)18(23)25-13-9-20(6,8-2)15(12(5)17(21)22)16-14(13)11(4)19(24)26-16/h7-8,13-16H,2,4-5,9H2,1,3,6H3,(H,21,22)/b10-7-/t13-,14-,15-,16+,20-/m1/s1 360.16 BXGC0052210 pseudoginsenoside F11 C42H72O14 JBGYSAVRIDZNKA-SQBONPAESA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O2)C(O)(C)C)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25 (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]- 800.49 71307449 BXGC0052211 n.a C10H9NO5 SNEUKIVZGFXMHQ-QMMMGPOBSA-N O=C1N=C([C@@H](O1)Cc1ccc(c(c1)O)O)O InChI=1S/C10H9NO5/c12-6-2-1-5(3-7(6)13)4-8-9(14)11-10(15)16-8/h1-3,8,12-13H,4H2,(H,11,14,15)/t8-/m0/s1 223.05 BXGC0052212 ruberythric acid C25H26O13 GCGGSVAWTYHZBI-CVQRFVFPSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C25H26O13/c26-12-7-35-24(22(33)18(12)29)36-8-14-20(31)21(32)23(34)25(38-14)37-13-6-5-11-15(19(13)30)17(28)10-4-2-1-3-9(10)16(11)27/h1-6,12,14,18,20-26,29-34H,7-8H2/t12-,14-,18+,20-,21+,22-,23-,24+,25-/m1/s1 1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione 534.14 92101 BXGC0052213 n.a C26H40O9 MEEPUSVTMHGIPC-APVVUOJSSA-N OC[C@H]1O[C@@H](OC[C@@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h9,16-22,24,27-31H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26-/m1/s1 496.27 BXGC0052214 Pseudoprotodioscin C51H82O21 MDCUMTGKKLOMCW-XNVNDPJESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O) InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h 1030.53 21637110 BXGC0052215 glaucogenin C C21H28O5 ZCEYOMXMDDYIQP-QFWYRGITSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CCC2=CO[C@@]4([C@H]2[C@H](OC3=O)CO4)C)C1)C InChI=1S/C21H28O5/c1-20-8-7-14(22)9-13(20)4-5-15-16(20)6-3-12-10-24-21(2)18(12)17(11-25-21)26-19(15)23/h4,10,14-18,22H,3,5-9,11H2,1-2H3/t14-,15+,16-,17+,18+,20-,21-/m0/s1 360.19 21574521 BXGC0052216 eicosa-11,14-dienoic acid C20H36O2 XSXIVVZCUAHUJO-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCCCC(=O)O InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22) icosa-11,14-dienoic acid 308.27 3208 BXGC0052217 taxchinin A C33H42O11 VETCXRGMQJYOHM-JGYXPHOZSA-N CC(=O)O[C@H]1C[C@H](O)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)c1ccccc1)C1=C(C)[C@H](C[C@]1([C@H]2OC(=O)C)C(O)(C)C)O InChI=1S/C33H42O11/c1-16-22(37)14-24(41-18(3)34)32(8)26(16)28(42-19(4)35)33(31(6,7)40)15-23(38)17(2)25(33)27(29(32)43-20(5)36)44-30(39)21-12-10-9-11-13-21/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33-/m0/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate 614.27 5319881 CHEMBL434246 BXGC0052218 praeroside IV C20H24O9 BPBRRMGZTUDRDI-LDSJTTMQSA-N OC[C@H]1O[C@@H](O[C@@H]2Cc3c(OC2(C)C)ccc2c3oc(=O)cc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H24O9/c1-20(2)13(27-19-17(25)16(24)15(23)12(8-21)26-19)7-10-11(29-20)5-3-9-4-6-14(22)28-18(9)10/h3-6,12-13,15-17,19,21,23-25H,7-8H2,1-2H3/t12-,13-,15-,16+,17-,19+/m1/s1 (9R)-8,8-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-h]chromen-2-one 408.14 44144278 CHEMBL1159445 BXGC0052219 n.a C18H16O3 AZIUYJPOBCMPON-SNVBAGLBSA-N C[C@@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCC=C2C InChI=1S/C18H16O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-7,10H,3,5,8H2,1-2H3/t10-/m1/s1 280.11 BXGC0052220 n.a C21H20O11 XCIILTJKLRJOBP-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)C(=O)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-7-15-18(26)19(27)20(28)21(32-15)31-10-2-3-11(12(23)6-10)17(25)16(24)9-1-4-13-14(5-9)30-8-29-13/h1-6,15,18-23,26-28H,7-8H2/t15-,18-,19+,20-,21-/m1/s1 448.1 BXGC0052221 siebolside B C20H22O9 VUIFKSAQRHGZDL-BFMVXSJESA-N OC[C@H]1O[C@@H](Oc2cc(COC(=O)c3ccccc3)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-8-11(6-7-13(14)22)10-27-19(26)12-4-2-1-3-5-12/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 [4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate 406.13 16083169 CHEMBL496072 BXGC0052222 n.a C15H22O3 RLHPCSSGTQNSJN-FEGYQQFESA-N C/C/1=C\C[C@H](O)/C(=C\[C@@H]2[C@@H](CC1)[C@@H](C)C(=O)O2)/C InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8-/t11-,12+,13+,14-/m1/s1 250.16 BXGC0052223 Dichotomin C57H94O26 YHKROSUJLZTZDS-VKPFUVJKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@ InChI=1S/C57H94O26/c1-21(20-73-50-42(67)40(65)37(62)32(18-58)78-50)10-15-57(72)22(2)34-31(83-57)17-30-28-9-8-26-16-27(11-13-55(26,6)29(28)12-14-56(30,34)7)77-54-49(82-52-44(69)39(64)36(61)24(4)75-52)46(71)48(33(19-59)79-54)81-53-45(70)41(66)47(25(5)76-53) 1194.6 46906324 CHEMBL1164915 BXGC0052224 Ginsenoside Rh2 C36H62O8 CKUVNOCSBYYHIS-IRFFNABBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 622.44 119307 50023457 CHEMBL1783834 BXGC0052225 Caesalmin C C26H34O8 LNEQDVOGNPILGB-WOWNGYFCSA-N CC(=O)O[C@@H]1[C@H]2C(=C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CC[C@@H]2OC(=O)C)C InChI=1S/C26H34O8/c1-13-17-9-11-31-19(17)12-18-21(13)22(33-15(3)28)23(34-16(4)29)26(30)24(5,6)10-8-20(25(18,26)7)32-14(2)27/h9,11,18,20-23,30H,1,8,10,12H2,2-7H3/t18-,20-,21-,22+,23-,25-,26+/m0/s1 [(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 474.23 10457606 CHEMBL463460 BXGC0052226 5-Hydroxy-7-(beta-D-glucopyranosyloxy)chromone C15H16O9 IMVRWUJCOBUHCO-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occc3=O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-6-3-8(18)11-7(17)1-2-22-9(11)4-6/h1-4,10,12-16,18-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 340.08 44583907 CHEMBL498250 BXGC0052227 Chrysoeriol 4'-O-beta-D-glucopyranoside C22H22O11 XEZXZKDKCCSHBV-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-15-4-9(14-7-12(26)18-11(25)5-10(24)6-16(18)31-14)2-3-13(15)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 5,7-dihydroxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 462.12 14406834 CHEMBL486596 BXGC0052228 Rubichrome C50H68O2 PEXNTENPZQOUIE-PBXRXYGDSA-N OC1CC(C)(C)C2=CC(OC2(C1)C)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C=C/C=C(/C=C/C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)\C)\C)/C)/C)/C InChI=1S/C50H68O2/c1-38(2)21-15-24-41(5)26-17-28-43(7)30-19-32-44(8)31-18-29-42(6)27-16-25-39(3)22-13-14-23-40(4)33-20-34-45(9)47-35-48-49(10,11)36-46(51)37-50(48,12)52-47/h13-14,16-23,25-35,46-47,51H,15,24,36-37H2,1-12H3/b14-13+,25-16+,28-17+,29-18+,32-1 2-[(2E,4E,6E,8E,10Z,12E,14Z,16E,18E,20E,22E,24E,26Z)-6,11,15,19,23,27,31-heptamethyldotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,30-tetradecaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 700.52 5321013 BXGC0052229 Marein C21H22O11 XGEYXJDOVMEJNG-HTFDPZBKSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 450.12 6441269 50250286 CHEMBL490510 BXGC0052230 cis-Linalool oxide, carbamate C11H19NO3 FMWFOHCSIFNDTM-KWQFWETISA-N C=C[C@@]1(C)CC[C@H](O1)C(OC(=N)O)(C)C InChI=1S/C11H19NO3/c1-5-11(4)7-6-8(14-11)10(2,3)15-9(12)13/h5,8H,1,6-7H2,2-4H3,(H2,12,13)/t8-,11-/m0/s1 2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yl carbamate 213.14 91752909 BXGC0052231 carthamidin C15H12O6 NPLTVGMLNDMOQE-NSHDSACASA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)O)O InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m0/s1 (2S)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 288.06 188308 BXGC0052232 3,7-dimethyl-1,6-nonadien-3-ol C11H20O KRLBLPBPZSSIGH-CSKARUKUSA-N CC/C(=C/CCC(C=C)(O)C)/C InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3/b10-8+ (6E)-3,7-dimethylnona-1,6-dien-3-ol 168.15 6433547 CHEMBL3186789 BXGC0052233 5-hydroxymethyl-2-isopropylphenol C10H14O2 UNNQYEJIPIBHFS-UHFFFAOYSA-N OCc1ccc(c(c1)O)C(C)C InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7,11-12H,6H2,1-2H3 5-(hydroxymethyl)-2-propan-2-ylphenol 166.1 14002478 BXGC0052234 adoxosidic acid C16H24O10 XJOPDXRZTFGTIW-PKUPRILXSA-N OC[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H24O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h5-7,9-13,15-21H,1-4H2,(H,22,23)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 (1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 376.14 13892717 BXGC0052235 n.a C70H104O32 MNXFXXWQAAMVMW-KHINCDFWSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O[C InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74 1456.65 BXGC0052236 n.a C20H30O2 ZVWZBKWRDAIJLK-XUMMFJMYSA-N C=C[C@]1(C)C=C2CC[C@H]3[C@@]([C@@H]2C[C@@H]1O)(C)CCC(=O)C3(C)C InChI=1S/C20H30O2/c1-6-19(4)12-13-7-8-15-18(2,3)16(21)9-10-20(15,5)14(13)11-17(19)22/h6,12,14-15,17,22H,1,7-11H2,2-5H3/t14-,15-,17+,19-,20+/m1/s1 302.22 BXGC0052237 n.a C24H38O4 JZUGOKPLKCZOEH-CQQVARNYSA-N CC(=O)OC/C(=C\COC(=O)C)/CC[C@@H]1C(=CC[C@H]2[C@@]1(C)CCCC2(C)C)C InChI=1S/C24H38O4/c1-17-8-11-22-23(4,5)13-7-14-24(22,6)21(17)10-9-20(16-28-19(3)26)12-15-27-18(2)25/h8,12,21-22H,7,9-11,13-16H2,1-6H3/b20-12-/t21-,22-,24+/m1/s1 390.28 BXGC0052238 n.a C41H30O27 QCCCZTBAYDERBM-XSZDUELUSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H]2OC(=O)C3=CC(=O)[C@]4(C([C@@H]3c3c(C(=O)O[C@@H]1[C@H]1O[C@H]2CO[C@@H](O)c2cc(O)c(c(c2c2c(C(=O)O1)cc(O)c(c2O)O)O)O)cc(O)c(c3O4)O)(O)O)O InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)48)34(54)65-32-30-18-7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(4-16(45)26(50)29(21)53)37(57)67-39(63-18)33(32)66-36(56)11-5-17(46)27(51)31-22(11)23-12(38(58)64-30)6-19(47)41(61,68-31)40(23,59)60/h1-6,18,23,30, 954.1 BXGC0052239 n.a C36H50O18 RNORYGZHCHYTFY-XFYOUXFPSA-N OC[C@@H]1O[C@@H](OC2=C[C@]3(C)[C@H]([C@H](C2=O)C)C[C@H]2[C@@]45[C@H]3[C@@H](O)[C@@H](O)[C@]([C@H]5[C@H](C(=O)O2)OC(=O)C[C@@H](C(OC(=O)C)(C)C)C)(OC4)C(=O)OC)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C36H50O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h10,13-14,16,18-19,22-29,31,37,41-45H,8-9,11-12H2,1-7H3/t13-,14+ 770.3 BXGC0052240 bouchardatine C17H11N3O2 ZDTNFKKWSCJPNF-UHFFFAOYSA-N O=Cc1c([nH]c2c1cccc2)c1nc(=O)c2c([nH]1)cccc2 InChI=1S/C17H11N3O2/c21-9-12-10-5-1-3-7-13(10)18-15(12)16-19-14-8-4-2-6-11(14)17(22)20-16/h1-9,18H,(H,19,20,22) 2-(4-oxo-1H-quinazolin-2-yl)-1H-indole-3-carbaldehyde 289.09 135800540 CHEMBL3596962 BXGC0052241 2alpha,3beta,23-Trihydroxy-30-noroleana-12-ene-28-oic acid C29H46O5 WDMZJJWHBHUUCS-DPBPPFMOSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C29H46O5/c1-17-8-11-29(24(33)34)13-12-27(4)18(19(29)14-17)6-7-22-25(2)15-20(31)23(32)26(3,16-30)21(25)9-10-28(22,27)5/h6,17,19-23,30-32H,7-16H2,1-5H3,(H,33,34)/t17-,19+,20-,21-,22-,23+,25+,26+,27-,28-,29+/m1/s1 (2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 474.33 44566736 CHEMBL517732 BXGC0052242 Chinomethionat C10H6N2OS2 FBQQHUGEACOBDN-UHFFFAOYSA-N Cc1ccc2c(c1)nc1c(n2)sc(=O)s1 InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3 6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one 233.99 17109 CHEMBL1595865 BXGC0052243 n.a C17H26O13S FSKGYHNMYQCLEZ-RJFLBQOQSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H](S(=O)(=O)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H26O13S/c1-3-7-8(4-11(19)31(24,25)26)9(15(23)27-2)6-28-16(7)30-17-14(22)13(21)12(20)10(5-18)29-17/h3,6-8,10-14,16-22H,1,4-5H2,2H3,(H,24,25,26)/t7-,8+,10-,11+,12-,13+,14-,16+,17+/m1/s1 470.11 BXGC0052244 n.a C21H30O12 KMVCKNBQSQYJHC-JVJPLZHYSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@@H]1O[C@@H](OC/C=C/c2ccc(c(c2)OC)O)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O12/c1-29-13-7-11(4-5-12(13)23)3-2-6-30-19-17(26)16(25)15(24)14(33-19)8-31-20-18(27)21(28,9-22)10-32-20/h2-5,7,14-20,22-28H,6,8-10H2,1H3/b3-2+/t14-,15+,16-,17-,18-,19+,20+,21+/m0/s1 474.17 BXGC0052245 n.a C25H36O6 VKHACZXOCHJKOR-JPMDGQIOSA-N CC(=O)C[C@H]1[C@H](/C=C/OC(=O)C=C(C)C)[C@@]2(C)CC[C@H]3[C@@H]([C@@](C1=O)(O)COC3(C)C)C2 InChI=1S/C25H36O6/c1-15(2)11-21(27)30-10-8-18-17(12-16(3)26)22(28)25(29)14-31-23(4,5)19-7-9-24(18,6)13-20(19)25/h8,10-11,17-20,29H,7,9,12-14H2,1-6H3/b10-8+/t17-,18-,19-,20-,24-,25-/m0/s1 432.25 BXGC0052246 propylene glycol methyl ether acetate C6H12O3 LLHKCFNBLRBOGN-UHFFFAOYSA-N COCC(OC(=O)C)C InChI=1S/C6H12O3/c1-5(4-8-3)9-6(2)7/h5H,4H2,1-3H3 1-methoxypropan-2-yl acetate 132.08 7946 CHEMBL3182130 BXGC0052247 1,7-bis(4-hydroxyphenyl)-1-heptene-3,5-dione C19H18O4 AWUBJLRYWHOLFW-VZUCSPMQSA-N O=C(CC(=O)/C=C/c1ccc(cc1)O)CCc1ccc(cc1)O InChI=1S/C19H18O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2/b11-5+ (E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione 310.12 9796708 CHEMBL489150 BXGC0052248 n.a C41H62O10 FNONCEYEEZGWOE-QCTYMVHNSA-N CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O)[C@@H](C)/C=C/C=C(/[C@]3([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H](C3)O)O)\C)C InChI=1S/C41H62O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-38,42-43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+,28- 714.43 BXGC0052249 n.a C15H21BrO2 RMJPNJYVWXJAHL-VYTKHYRPSA-N CC/C=C/C[C@H]([C@@H]1O[C@@H]([C@@H](C1)O)C/C=C\C#C)Br InChI=1S/C15H21BrO2/c1-3-5-7-9-12(16)15-11-13(17)14(18-15)10-8-6-4-2/h2,5-8,12-15,17H,3,9-11H2,1H3/b7-5+,8-6-/t12-,13-,14-,15-/m1/s1 312.07 BXGC0052250 Stigmasterin C29H48O HCXVJBMSMIARIN-FDTSYMMWSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24-,25-,26-,27-,28+,29-/m1/s1 (3S,8R,9R,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 11870463 BXGC0052251 morroniside C17H26O11 YTZSBJLNMIQROD-KKORFXOPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)OC(C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10?,11+,12+,13-,14+,16-,17-/m0/s1 methyl (1S,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate 406.15 11304302 BXGC0052252 n.a C18H22O6 VGZXBCOMJPJROH-IDQSBKRMSA-N CC(=O)O[C@@H]1C[C@]23O[C@H]2[C@H](O)[C@@]2([C@H]([C@@H]3OC1(C)C)O2)C#CC(=C)C InChI=1S/C18H22O6/c1-9(2)6-7-17-12(20)13-18(23-13)8-11(21-10(3)19)16(4,5)22-15(18)14(17)24-17/h11-15,20H,1,8H2,2-5H3/t11-,12+,13+,14+,15+,17-,18+/m1/s1 334.14 BXGC0052253 n.a C42H70O12 VNVVACHTDGQAHA-DONNJNOYSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2(C)C)C[C@@H]([C@@H]2[C@H]3C[C@H](O)[C@H]3[C@]2(C)CC[C@@H]3/C(=C/CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H70O12/c1-20(2)10-9-11-21(3)23-12-14-42(8)30-22(4)16-28-40(5,6)29(13-15-41(28,7)24(30)17-25(45)31(23)42)53-39-37(35(49)33(47)27(19-44)52-39)54-38-36(50)34(48)32(46)26(18-43)51-38/h10-11,22-39,43-50H,9,12-19H2,1-8H3/b21-11+/t22-,23+,24+,25-,26+ 766.49 BXGC0052254 Cassaidine C24H41NO4 JKPVSFQJGXEMSU-CHEGSHICSA-N CN(CCOC(=O)/C=C/1\CC[C@H]2[C@H]([C@H]1C)[C@@H](O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10S,10aS)-7,10-dihydroxy-1,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-ylidene]acetate 407.3 5281266 BXGC0052255 mudanpioside H C30H32O14 ICDRIPCQQSUIDZ-HRCYFWENSA-N Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H32O14/c1-27-12-29(38)19-10-30(27,28(19,26(43-27)44-29)13-40-24(37)15-4-8-17(32)9-5-15)42-25-22(35)21(34)20(33)18(41-25)11-39-23(36)14-2-6-16(31)7-3-14/h2-9,18-22,25-26,31-35,38H,10-13H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 616.18 71457654 CHEMBL2205290 BXGC0052256 n.a C45H73NO15 ZGVSETXHNHBTRK-PYBQEQLXSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@H]4[C@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@@H](CC3)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1- 867.5 BXGC0052257 n.a C20H26O6 VWJYWGYJIDQUEG-BNPOVORPSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C\CC/C(=C/[C@@H]2[C@H]1C(=C)C(=O)O2)/C)/C)\CO InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6-,15-7+/t16-,17-,18-/m1/s1 362.17 BXGC0052258 Cucurbitacin F C30H46O7 AOHIGMQGPFTKQX-KZCYREKRSA-N O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H](C2C(C(=O)/C=C/C(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23?,24-,27+,28-,29+,30?/m1/s1 (2S,3S,8S,9R,10R,13R,14S,16R)-17-[(E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one 518.32 54749297 BXGC0052259 Octadecanoicacid methylester C24H46O4 OSKVRYMCKSTGKS-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC1COC(O1)(C)C InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)26-20-22-21-27-24(2,3)28-22/h22H,4-21H2,1-3H3 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl octadecanoate 398.34 633404 BXGC0052260 Albopilosin A C22H32O6 YUDAQISMJIMAFL-UNZHOANCSA-N CC(=O)OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C22H32O6/c1-11-17-13(24)8-15-21(4)7-5-6-20(3,10-28-12(2)23)14(21)9-16(25)22(15,18(11)26)19(17)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,19+,20+,21+,22-/m0/s1 392.22 24721136 CHEMBL463148 BXGC0052261 Zhebeinine C27H45NO3 IUKLSMSEHKDIIP-ZCASAQCQSA-N O[C@H]1CC[C@]2(C(C1)[C@@H](O)C[C@@H]1C2CC2C1CCC1[C@H]2CN2C[C@@H](C)CCC2[C@@]1(C)O)C InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17?,18?,19-,20-,21?,22?,23?,24-,25?,26+,27-/m0/s1 431.34 118701092 BXGC0052262 n.a C29H36O15 FNMHEHXNBNCPCI-GCELSKRESA-N O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1 [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 110062419 BXGC0052263 Triptinin A C21H28O3 UAEUNTXALQHLMF-UWJYYQICSA-N COc1c2CC[C@@H]3[C@](c2ccc1C(C)C)(C)CCC(=C3C)C(=O)O InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)24-5)7-8-17-13(3)15(20(22)23)10-11-21(17,18)4/h6,9,12,17H,7-8,10-11H2,1-5H3,(H,22,23)/t17-,21-/m0/s1 (4aS,10aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid 328.2 10449188 BXGC0052264 n.a C27H32O15 BYALYZGUSBVZQP-CMIODTTLSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1OC[C@]([C@H]1O)(O)CO InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3/t16-,19-,21-,22-,23+,24+,25+,26-,27-/m1/s1 596.17 BXGC0052265 Erigeroflavanone C19H18O10 ZPKRBBYQFOQJRL-RBUKOAKNSA-N COC(=O)C[C@]1(O)C(=O)c2c(O)cc(cc2O[C@]1(OC)c1ccc(c(c1)O)O)O InChI=1S/C19H18O10/c1-27-15(24)8-18(26)17(25)16-13(23)6-10(20)7-14(16)29-19(18,28-2)9-3-4-11(21)12(22)5-9/h3-7,20-23,26H,8H2,1-2H3/t18-,19+/m0/s1 methyl 2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxochromen-3-yl]acetate 406.09 24850296 50251269 CHEMBL465526 BXGC0052266 Coreximine C19H21NO4 BWUQAWCUJMATJS-HNNXBMFYSA-N COc1cc2CN3CCc4c([C@@H]3Cc2cc1O)cc(c(c4)OC)O InChI=1S/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1 (13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,11-diol 327.15 7037179 CHEMBL1164087 BXGC0052267 CRYPTOCHINONE A C17H16O5 LCYOEQRSFIXYFW-FIHUPRISSA-N O=C1O[C@@H]2[C@H](C1)C1=C(C[C@@H]2O)O[C@@H](CC1=O)c1ccccc1 InChI=1S/C17H16O5/c18-11-7-13(9-4-2-1-3-5-9)21-14-8-12(19)17-10(16(11)14)6-15(20)22-17/h1-5,10,12-13,17,19H,6-8H2/t10-,12+,13+,17-/m1/s1 (3aR,4S,7S,9bR)-4-hydroxy-7-phenyl-3a,4,5,7,8,9b-hexahydro-1H-furo[3,2-f]chromene-2,9-dione 300.1 46939683 CHEMBL1223740 BXGC0052268 globosuxanthone A C15H12O7 HEFOWMGZUBJFBY-BMIGLBTASA-N COC(=O)[C@]1(O)[C@H](O)C=Cc2c1c(=O)c1c(o2)cccc1O InChI=1S/C15H12O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-6,10,16-17,20H,1H3/t10-,15+/m1/s1 methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2H-xanthene-1-carboxylate 304.06 16046111 BXGC0052269 Dihydrocurcumenone C15H24O2 OQZCUYXRSFWCJU-ZGFBFQLVSA-N C[C@@H](CC[C@@H]1[C@@H]2[C@@]1(C)CC(=O)C(=C(C)C)C2)O InChI=1S/C15H24O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h10,12-13,16H,5-8H2,1-4H3/t10-,12+,13+,15-/m0/s1 (1R,6S,7R)-7-[(3S)-3-hydroxybutyl]-6-methyl-3-propan-2-ylidenebicyclo[4.1.0]heptan-4-one 236.18 153942 BXGC0052270 Epigrandisin C24H32O7 ZPINJJOPURFFNV-SRLQQUAWSA-N COc1cc(cc(c1OC)OC)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22+/m1/s1 (2R,3R,4R,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane 432.21 21603492 CHEMBL459405 BXGC0052271 escin IVe C53H84O23 YLCOBYJIGZMEEB-ZSLNAYKLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O)COC(=O)/C(=C/C)/C)O)C)C)[C@@H]([C@H]([C@@H]1 InChI=1S/C53H84O23/c1-9-22(2)44(69)70-21-53-24(16-48(3,4)41(65)42(53)66)23-10-11-28-49(5)14-13-30(50(6,20-56)27(49)12-15-51(28,7)52(23,8)17-29(53)57)73-47-39(75-46-36(63)34(61)32(59)26(19-55)72-46)37(64)38(40(76-47)43(67)68)74-45-35(62)33(60)31(58)25(18-5 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5- 1088.54 6476036 CHEMBL455831 BXGC0052272 Oct-1-Ene C8H16 KWKAKUADMBZCLK-UHFFFAOYSA-N CCCCCCC=C InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3 oct-1-ene 112.13 8125 CHEMBL1376677 BXGC0052273 tubocapsanolide A C28H36O6 RQGXOMVMGPVOQK-KAUDDYPASA-N CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1C[C@@H]1[C@]3([C@]2(C)C(=O)C=C[C@@H]3O)O1)C InChI=1S/C28H36O6/c1-13-10-19(32-24(31)14(13)2)15(3)27-23(33-27)12-18-16-11-22-28(34-22)21(30)7-6-20(29)26(28,5)17(16)8-9-25(18,27)4/h6-7,15-19,21-23,30H,8-12H2,1-5H3/t15-,16-,17+,18+,19-,21+,22-,23-,25+,26+,27-,28-/m1/s1 468.25 16680369 CHEMBL227900 BXGC0052274 n.a C54H82O22 HTYROAGMQCIQGD-HVCSLSOLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@@H]2CC(=O)C(=C(O2)C)O)C=O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C54H82O22/c1-23-34(59)27(58)17-33(69-23)72-32-19-49(3,4)18-26-25-9-10-30-50(5)13-12-31(51(6,21-56)29(50)11-14-53(30,8)52(25,7)15-16-54(26,32)22-57)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(20-55)71-47)75-46-41(66)37(62)35(60) 1082.53 BXGC0052275 9-(1,3-Benzodioxol-5-Yl)-1-(2,6-Dihydroxyphenyl)Nonan-1-One C22H26O5 YBWSTOTVYZXFJA-UHFFFAOYSA-N O=C(c1c(O)cccc1O)CCCCCCCCc1ccc2c(c1)OCO2 InChI=1S/C22H26O5/c23-17(22-18(24)10-7-11-19(22)25)9-6-4-2-1-3-5-8-16-12-13-20-21(14-16)27-15-26-20/h7,10-14,24-25H,1-6,8-9,15H2 9-(1,3-benzodioxol-5-yl)-1-(2,6-dihydroxyphenyl)nonan-1-one 370.18 13942402 CHEMBL1254429 BXGC0052276 n.a C15H24BrClO CXJOFWKRIFZNNT-NZBPQXDJSA-N O[C@H]1CC(=C)[C@@]2(C(C1)(C)C)CC[C@]([C@H](C2)Cl)(C)Br InChI=1S/C15H24BrClO/c1-10-7-11(18)8-13(2,3)15(10)6-5-14(4,16)12(17)9-15/h11-12,18H,1,5-9H2,2-4H3/t11-,12-,14-,15+/m0/s1 (3R,6S,9S,10S)-9-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol 334.07 23425290 BXGC0052277 n.a C30H46O4 QGMNTKNSMLYTKS-WKLBUAIFSA-N OC(=O)[C@@H]1C[C@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21-,23-,24-,27-,28-,29+,30+/m0/s1 470.34 BXGC0052278 mudanpioside H C30H32O14 ICDRIPCQQSUIDZ-HMSZWZGXSA-N Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](O[C@@]23C[C@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H32O14/c1-27-12-29(38)19-10-30(27,28(19,26(43-27)44-29)13-40-24(37)15-4-8-17(32)9-5-15)42-25-22(35)21(34)20(33)18(41-25)11-39-23(36)14-2-6-16(31)7-3-14/h2-9,18-22,25-26,31-35,38H,10-13H2,1H3/t18-,19+,20-,21+,22-,25+,26+,27+,28+,29-,30+/m1/s1 616.18 100945854 BXGC0052279 n.a C15H24 ITYNGVSTWVVPIC-RGDJUOJXSA-N C[C@@H]1CC[C@H]2[C@@H]1[C@@H]1[C@@H](C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+/m1/s1 (1aS,4aS,7R,7aR,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 94249462 BXGC0052280 thaligosidine C37H40N2O7 QPCFSVGVRHGKFF-NSOVKSMOSA-N COc1cc2CCN([C@@H]3c2c(c1O)Oc1c(OC)c(OC)cc2c1CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2O)cc1)C)C InChI=1S/C37H40N2O7/c1-38-15-13-25-26-20-32(43-4)36(44-5)35(25)46-37-33-23(19-31(42-3)34(37)41)12-14-39(2)28(33)17-22-8-11-29(40)30(18-22)45-24-9-6-21(7-10-24)16-27(26)38/h6-11,18-20,27-28,40-41H,12-17H2,1-5H3/t27-,28-/m0/s1 624.28 44584029 CHEMBL501605 BXGC0052281 khasianine C39H63NO11 KRQDMAXNTWLTDZ-FXQMNGNYSA-N OC[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)C3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26 721.44 73606 BXGC0052282 spinosine C19H21NO4 VAKIESMDOCVMDV-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)cc(c(c1)O)O InChI=1S/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1 (13aS)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol 327.15 177294 BXGC0052283 n.a C26H34O10 JYHVNFGVUQDQAA-UHFFFAOYSA-N OCCCOC(=O)CCc1cc(OC)c(c(c1)c1cc(CCC(=O)OCCCO)cc(c1O)OC)O InChI=1S/C26H34O10/c1-33-21-15-17(5-7-23(29)35-11-3-9-27)13-19(25(21)31)20-14-18(16-22(34-2)26(20)32)6-8-24(30)36-12-4-10-28/h13-16,27-28,31-32H,3-12H2,1-2H3 506.22 BXGC0052284 n.a C66H56O26 GKIXNLLBICPNDU-QZCZJKRVSA-O COc1cc(cc(c1O)OC)C1=C(O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)c2c3c(O1)cc(O)cc3[o+]c(c2)C=Cc1c(O)cc(c2c1O[C@@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O InChI=1S/C66H56O26/c1-84-47-17-29(18-48(85-2)55(47)79)62-65(92-66-59(83)58(82)56(80)49(89-66)25-86-50(78)14-5-26-3-8-30(67)9-4-26)35-21-32(87-45-19-31(68)20-46(88-62)51(35)45)10-11-33-38(71)23-42(75)52-54(57(81)61(91-63(33)52)28-7-13-37(70)41(74)16-28)53- 1266.32 BXGC0052285 (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid C30H48O3 MIJYXULNPSFWEK-CGXHKNHBSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,27+,28-,29-,30+/m1/s1 (4aS,6aS,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 456.36 7055468 BXGC0052286 dehydroabietic acid C20H28O2 NFWKVWVWBFBAOV-IPNZSQQUSA-N OC(=O)[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19-,20-/m1/s1 (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 300.21 5316430 BXGC0052287 Magnolignan B C18H20O5 BVHBMPTTZTZCCL-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(ccc1O)C(C(CO)O)O)O InChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2 1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol 316.13 5319202 BXGC0052288 Graciliflorin F C22H28O6 SJOJYRHFFPKFTK-KSFYIVLOSA-N CC(=O)O[C@H]1CC[C@]2(C(=C(O)C(=O)c3c2cc(O)c(c3)C(O)(C)C)C1(C)C)C InChI=1S/C22H28O6/c1-11(23)28-16-7-8-22(6)13-10-15(24)14(21(4,5)27)9-12(13)17(25)18(26)19(22)20(16,2)3/h9-10,16,24,26-27H,7-8H2,1-6H3/t16-,22+/m0/s1 [(2S,4aR)-6,10-dihydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate 388.19 102194915 BXGC0052289 sophoraflavoside III C53H84O24 UZUDYISDRMHJQH-UHFFFAOYSA-N OCC1OC(OC2C(O)OC(C(C2O)O)C)C(C(C1O)O)OC1C(OC(C(C1O)O)C(=O)O)OC1CCC2(C(C1(C)CO)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(CC1OC1CC(O)C(C(O1)O)O)C(=O)O)C)C)C InChI=1S/C53H84O24/c1-21-31(57)34(60)39(44(67)70-21)77-45-40(35(61)33(59)25(19-54)71-45)75-41-37(63)36(62)38(42(64)65)76-46(41)73-28-11-12-50(4)26(51(28,5)20-55)10-13-53(7)27(50)9-8-22-23-17-48(2,47(68)69)18-29(49(23,3)14-15-52(22,53)6)72-30-16-24(56)32(5 6-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-(4,5,6-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4- 1104.54 197563 BXGC0052290 Corydaline C22H27NO4 VRSRXLJTYQVOHC-ASSNKEHSSA-N COc1cc2CCN3[C@H](c2cc1OC)[C@H](C)c1c(C3)c(OC)c(cc1)OC InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m1/s1 (13R,13aS)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline 369.19 638256 CHEMBL4130319 BXGC0052291 9-Hydroxycalabaxanthone hydrate C24H26O7 BCHPGRIFQLDQCK-UHFFFAOYSA-N COc1c(O)cc2c(c1CCC(O)(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C InChI=1S/C24H26O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h7,9-11,25-26,28H,6,8H2,1-5H3 5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one 426.17 56840489 BXGC0052292 lappaconitine C32H44N2O8 NWBWCXBPKTTZNQ-QOQRDJBUSA-N CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26-,27+,29-,30+,31+, 584.31 90479327 BXGC0052293 n.a C32H58Br2Cl2O4 MJHMIBYCWMSRPM-UDYSRGMFSA-N Br[C@@H](C(Cl)(C)C)CC[C@@]([C@H]1CC[C@@](C1)(C)[C@@H](CC[C@H]([C@]1(C)CC[C@@H](C1)[C@](CC[C@H](C(Cl)(C)C)Br)(O)C)O)O)(O)C InChI=1S/C32H58Br2Cl2O4/c1-27(2,35)23(33)13-17-31(7,39)21-11-15-29(5,19-21)25(37)9-10-26(38)30(6)16-12-22(20-30)32(8,40)18-14-24(34)28(3,4)36/h21-26,37-40H,9-20H2,1-8H3/t21-,22-,23+,24+,25+,26+,29+,30+,31-,32-/m0/s1 734.21 BXGC0052294 Hosenkoside M C53H90O24 NACOJBQGIGOFFX-FOFPIWDISA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C InChI=1S/C53H90O24/c1-23(19-69-45-41(66)37(62)34(59)27(16-54)73-45)26-8-13-53(22-71-26)15-14-51(4)24(44(53)68)6-7-31-49(2)11-10-32(76-48-43(39(64)36(61)29(18-56)75-48)77-46-40(65)33(58)25(57)20-70-46)50(3,30(49)9-12-52(31,51)5)21-72-47-42(67)38(63)35(60)2 (2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-4a,4b,7,10a-tetramethyl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydrox 1110.58 10396409 BXGC0052295 Sclareol C20H36O2 XVULBTBTFGYVRC-HHUCQEJWSA-N C=C[C@@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 308.27 163263 CHEMBL294740 BXGC0052296 versicolactone A C15H20O2 JOQILOMKLDOWGX-GNXRPPCSSA-N C/C/1=C\CCC2=CC(C/C(=C/CC1)/C)OC2=O InChI=1S/C15H20O2/c1-11-5-3-7-12(2)9-14-10-13(8-4-6-11)15(16)17-14/h6-7,10,14H,3-5,8-9H2,1-2H3/b11-6+,12-7+ (3E,7E)-3,7-dimethyl-13-oxabicyclo[9.2.1]tetradeca-3,7,11(14)-trien-12-one 232.15 5315198 BXGC0052297 n.a C25H38O7 YHWTVTZOKPMZJZ-MQOUZSGFSA-N O=C1O/C(=C/[C@@H]([C@](CC[C@H]2[C@](C)(O)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)(O)C)O)/C(=C1)C InChI=1S/C25H38O7/c1-15-13-20(27)32-16(15)14-19(26)25(5,31)12-8-18-22(2)9-6-10-23(3,21(28)29)17(22)7-11-24(18,4)30/h13-14,17-19,26,30-31H,6-12H2,1-5H3,(H,28,29)/b16-14+/t17-,18-,19+,22+,23-,24-,25+/m1/s1 450.26 BXGC0052298 Rutaretin C14H14O5 FVFQELHSZVFPDZ-VIFPVBQESA-N O=c1ccc2c(o1)c(O)c1c(c2)C[C@H](O1)C(O)(C)C InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1 (2S)-9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one 262.08 44146779 BXGC0052299 Torosachrysone C16H16O5 BFMIUBHJKFRWIV-UHFFFAOYSA-N COc1cc2cc3CC(C)(O)CC(=O)c3c(c2c(c1)O)O InChI=1S/C16H16O5/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)13(8)15(19)14(9)12(18)7-16/h3-5,17,19-20H,6-7H2,1-2H3 3,8,9-trihydroxy-6-methoxy-3-methyl-2,4-dihydroanthracen-1-one 288.1 10446798 BXGC0052300 n.a C20H28O8 FZFGOQVFSWJKRY-WPAHRGKHSA-N O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@H]([C@@H]4C([C@@H](C[C@@H]1OC3=O)O)(C)C)O)C(=O)[C@@]2(C)O InChI=1S/C20H28O8/c1-17(2)10(22)5-11-20(7-27-14(23)13(17)20)12-9(21)4-8-6-19(12,16(25)28-11)15(24)18(8,3)26/h8-14,21-23,26H,4-7H2,1-3H3/t8-,9-,10-,11+,12-,13-,14-,18+,19+,20+/m1/s1 396.18 72947650 CHEMBL3093771 BXGC0052301 benzoylmesaconine C31H43NO10 PULWZCUZNRVAHT-PUAFOYDXSA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20?,21+,22-,23-,24+,25-,26+,28+,29-,30+, 589.29 102004490 BXGC0052302 12-O-Nicotinoylisolineolone C27H35NO6 OQFVSKGDZKMZEH-QUMGVHPFSA-N O[C@H]1CC[C@]2(C(=CC[C@@]3(C2C[C@@H](OC(=O)c2cccnc2)[C@]2([C@]3(O)CC[C@@H]2C(=O)C)C)O)C1)C InChI=1S/C27H35NO6/c1-16(29)20-8-11-27(33)25(20,3)22(34-23(31)17-5-4-12-28-15-17)14-21-24(2)9-7-19(30)13-18(24)6-10-26(21,27)32/h4-6,12,15,19-22,30,32-33H,7-11,13-14H2,1-3H3/t19-,20+,21?,22+,24-,25-,26-,27+/m0/s1 [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate 469.25 5320138 BXGC0052303 isosalipurposide C21H22O10 WQCWELFQKXIPCN-JSYAWONVSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)/C=C/c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1 (E)-1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one 434.12 5318659 CHEMBL2430461 BXGC0052304 Mearnsitrin C22H22O12 NAQNISJXKDSYJD-KAWLKDMASA-N COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7?,15-,17?,18-,22-/m0/s1 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 478.11 44259504 BXGC0052305 vismiaquinone B C21H20O6 POZKRJDVQGSFPR-UHFFFAOYSA-N COc1cc2c(c(c1CC(=O)C(C)C)O)C(=O)c1c(C2=O)cc(cc1O)C InChI=1S/C21H20O6/c1-9(2)14(22)7-11-16(27-4)8-13-18(20(11)25)21(26)17-12(19(13)24)5-10(3)6-15(17)23/h5-6,8-9,23,25H,7H2,1-4H3 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methyl-2-oxobutyl)anthracene-9,10-dione 368.13 14729072 CHEMBL490333 BXGC0052306 n.a C41H70O14 WWEXTVPYKGAYFK-KUSUHGGDSA-N OC[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@]2(C)C[C@H](O)[C@H](C(O2)(C)C)O)C)C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(50)37(3,4)55-41)38(24,5)12-11-26(36)53-35-32(30(48)29(47)23(17-42)52-35)54-34-31(49)28(46)22(45)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24+,25+,26 786.48 BXGC0052307 n.a C17H16O3 IHMHYAIAUMBBDS-DIFFPNOSSA-N C[C@H]1CO[C@@]2(C1)OC(=O)c1c2c2ccc(cc2cc1)C InChI=1S/C17H16O3/c1-10-3-5-13-12(7-10)4-6-14-15(13)17(20-16(14)18)8-11(2)9-19-17/h3-7,11H,8-9H2,1-2H3/t11-,17+/m1/s1 268.11 BXGC0052308 n.a C21H26O6 ALTRNXWGUQFXSC-UNNYLJGKSA-N CCO[C@H]1CC(=O)/C=C(\C)/C[C@H]2C=C(CC(=O)[C@H](CC1=O)C(=C)C)C(=O)O2 InChI=1S/C21H26O6/c1-5-26-20-10-15(22)6-13(4)7-16-8-14(21(25)27-16)9-18(23)17(12(2)3)11-19(20)24/h6,8,16-17,20H,2,5,7,9-11H2,1,3-4H3/b13-6+/t16-,17+,20-/m0/s1 (1S,3E,7S,10R)-7-ethoxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[11.2.1]hexadeca-3,13(16)-diene-5,8,11,14-tetrone 374.17 10738169 BXGC0052309 n.a C58H98O27 AOYJZWUONXQMCO-INROZVFDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]([C@@H](CC[C@H]([C@H]3CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C InChI=1S/C58H98O27/c1-23(6-7-24(2)29-10-11-30-28-9-8-26-16-27(12-14-57(26,4)31(28)13-15-58(29,30)5)78-53-47(73)42(68)38(64)33(18-60)80-53)25(3)21-76-56-51(44(70)40(66)36(83-56)22-77-52-46(72)41(67)37(63)32(17-59)79-52)85-55-49(75)45(71)50(35(20-62)82-55)8 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5 1226.63 21580610 BXGC0052310 Tetraacetyl-d-xylonic nitrile C14H17NO9 UJBBVYYPLDKALG-UHFFFAOYSA-N N#CC(=O)C(C(C(OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C InChI=1S/C14H17NO9/c1-7(16)21-6-12(22-8(2)17)14(24-10(4)19)13(11(20)5-15)23-9(3)18/h12-14H,6H2,1-4H3 (2,3,4-triacetyloxy-5-cyano-5-oxopentyl) acetate 343.09 541568 BXGC0052311 n.a C45H70O17 KRFYMPRAIPKTAI-AJFOCJOWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)COC(=O)C[C@](CC(=O)O)(O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H70O17/c1-21-33-29(62-45(21)13-8-23(20-57-45)19-56-32(49)17-42(3,55)16-31(47)48)15-28-26-7-6-24-14-25(9-11-43(24,4)27(26)10-12-44(28,33)5)59-41-39(37(53)35(51)30(18-46)60-41)61-40-38(54)36(52)34(50)22(2)58-40/h6,21-23,25-30,33-41,46,50-55H,7-2 882.46 BXGC0052312 n.a C53H86O22 GSLNLTKLEOIAAR-XEEQFSBNSA-N CC[C@H](C(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@@]1(CO)[C@H](O)[C@H](O)[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)C)C InChI=1S/C53H86O22/c1-10-22(2)44(68)71-30-18-48(3,4)17-24-23-11-12-28-50(7)15-14-29(49(5,6)27(50)13-16-51(28,8)52(23,9)41(64)42(65)53(24,30)21-56)72-47-40(75-46-36(62)34(60)32(58)26(20-55)70-46)38(37(63)39(74-47)43(66)67)73-45-35(61)33(59)31(57)25(19-54)6 1074.56 BXGC0052313 n.a C22H22Cl3NO4 FHXWFRSCCGCKAD-NRFANRHFSA-N COc1cc2CCN3C(=Cc4c([C@H]3C(Cl)(Cl)Cl)c(OC)c(cc4)OC)c2cc1OC InChI=1S/C22H22Cl3NO4/c1-27-16-6-5-13-9-15-14-11-18(29-3)17(28-2)10-12(14)7-8-26(15)21(22(23,24)25)19(13)20(16)30-4/h5-6,9-11,21H,7-8H2,1-4H3/t21-/m0/s1 469.06 BXGC0052314 Qinghaosu IV C15H22O5 NTBCVGIABGYJEM-SDDYCTBVSA-N O=C1O[C@@H]2O[C@]3(O[C@@]42[C@H]([C@H]1C)CC[C@H]([C@@H]4C[C@H]3O)C)C InChI=1S/C15H22O5/c1-7-4-5-9-8(2)12(17)18-13-15(9)10(7)6-11(16)14(3,19-13)20-15/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,13-,14+,15+/m1/s1 282.15 11119552 BXGC0052315 Pterosin I C16H22O2 OJOSRHYPGDXYOR-UHFFFAOYSA-N COCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)C InChI=1S/C16H22O2/c1-10-8-12-9-16(3,4)15(17)14(12)11(2)13(10)6-7-18-5/h8H,6-7,9H2,1-5H3 6-(2-methoxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one 246.16 161891 BXGC0052316 7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Oxy-2-(3,4-Dihydroxyphenyl)-5-Hydroxychromen-4-One C27H30O16 QCVPRHKLLVFRHV-BYJQLNSESA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O16/c28-7-17-20(34)22(36)24(38)26(41-17)43-25-23(37)21(35)18(8-29)42-27(25)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-6,17-18,20-32,34-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one 610.15 25104522 CHEMBL506935 BXGC0052317 4'-[[6-O-Acetyl-2-O-(4-hydroxycinnamoyl)-beta-D-glucopyranosyl]oxy]-2',3',4-trihydroxychalcone C32H30O13 MNTAKHYEMJWPAC-SHVUDZGFSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O InChI=1S/C32H30O13/c1-17(33)42-16-25-29(40)30(41)31(45-26(37)15-7-19-4-10-21(35)11-5-19)32(44-25)43-24-14-12-22(27(38)28(24)39)23(36)13-6-18-2-8-20(34)9-3-18/h2-15,25,29-32,34-35,38-41H,16H2,1H3/b13-6+,15-7+/t25-,29-,30+,31-,32-/m1/s1 [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 622.17 10908299 CHEMBL458446 BXGC0052318 4-(2-amino-3-chloro-phenyl)-pyrrole-2-carboxylic acid C11H9ClN2O2 CCQSWPUSHHCADO-UHFFFAOYSA-N OC(=O)c1[nH]cc(c1)c1cccc(c1N)Cl InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7(10(8)13)6-4-9(11(15)16)14-5-6/h1-5,14H,13H2,(H,15,16) 4-(2-amino-3-chlorophenyl)-1H-pyrrole-2-carboxylic acid 236.04 121223548 BXGC0052319 5-Methoxybenzofuran C9H8O2 JJXPTUWJVQUHKN-UHFFFAOYSA-N COc1ccc2c(c1)cco2 InChI=1S/C9H8O2/c1-10-8-2-3-9-7(6-8)4-5-11-9/h2-6H,1H3 5-methoxy-1-benzofuran 148.05 25943 BXGC0052320 L-Glyceric acid C3H6O4 RBNPOMFGQQGHHO-REOHCLBHSA-N OC[C@@H](C(=O)O)O InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m0/s1 (2S)-2,3-dihydroxypropanoic acid 106.03 6326776 BXGC0052321 7-Hydroxyaloin C21H22O10 HKKOALUTOMGGMT-UHFFFAOYSA-N OCC1OC(C(C(C1O)O)O)C1c2cc(CO)cc(c2C(=O)c2c1ccc(c2O)O)O InChI=1S/C21H22O10/c22-5-7-3-9-13(21-20(30)19(29)17(27)12(6-23)31-21)8-1-2-10(24)16(26)15(8)18(28)14(9)11(25)4-7/h1-4,12-13,17,19-27,29-30H,5-6H2 1,2,8-trihydroxy-6-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 434.12 53462673 BXGC0052322 n.a C21H30O11 DVSAVJDBCDKNLG-LZPNQAPJSA-N C/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3-7,11,14-27H,8-9H2,1-2H3/b4-3+/t11-,14+,15-,16+,17-,18+,19+,20-,21+/m0/s1 458.18 BXGC0052323 Orbiculin F C34H36O11 WTXHOBPQVWOYDA-LEOXFKOJSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccco1)C(O2)(C)C)C InChI=1S/C34H36O11/c1-19-17-25(42-30(37)23-13-9-15-39-23)28(41-20(2)35)33(5)26(43-29(36)21-11-7-6-8-12-21)18-22-27(34(19,33)45-32(22,3)4)44-31(38)24-14-10-16-40-24/h6-16,19,22,25-28H,17-18H2,1-5H3/t19-,22-,25+,26+,27-,28+,33-,34-/m1/s1 620.23 10579736 CHEMBL506073 BXGC0052324 2-Icosenal C20H38O UXNPIJMOEWUFPL-VHEBQXMUSA-N CCCCCCCCCCCCCCCCC/C=C/C=O InChI=1S/C20H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h18-20H,2-17H2,1H3/b19-18+ (E)-icos-2-enal 294.29 12712281 BXGC0052325 Calceolarioside A C23H26O11 UHIGZYLCYRQESL-VJWFJHQPSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1 [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 478.15 5273566 50259819 CHEMBL481635 BXGC0052326 norbadione A C35H18O15 NEAFOYGNZAYARY-KBWMUOTDSA-N Oc1ccc(cc1)/C(=C/1\OC(=O)C(=C1O)c1cc2C(=O)Oc3c2c(c1)c(cc3O)C1=C(O)/C(=C(/c2ccc(cc2)O)\C(=O)O)/OC1=O)/C(=O)O InChI=1S/C35H18O15/c36-15-5-1-12(2-6-15)22(31(41)42)29-26(39)21(34(46)49-29)14-9-17-18(11-20(38)28-24(17)19(10-14)33(45)48-28)25-27(40)30(50-35(25)47)23(32(43)44)13-3-7-16(37)8-4-13/h1-11,36-40H,(H,41,42)(H,43,44)/b29-22+,30-23+ 678.06 54679293 BXGC0052327 Periplocymarin C30H46O8 XRWQBDJPMXRDOQ-OUGGPBQLSA-N COC1C[C@H](O[C@@H]2CC[C@]3([C@](C2)(O)CCC2C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)OC([C@H]1O)C InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17?,19-,20-,21?,22?,23?,25+,26-,27-,28-,29+,30+/m1/s1 3-[(3R,5S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 11967823 BXGC0052328 n.a C36H32O15 QAYDNOZSJGIPSH-TVPUZZCCSA-N OC[C@@H]1O[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)c(Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)c(c(c1O)C(=O)/C=C/c1ccc(cc1)O)O InChI=1S/C36H32O15/c37-14-25-29(43)33(47)34(48)35(51-25)28-30(44)27(20(40)10-3-15-1-6-17(38)7-2-15)31(45)36(32(28)46)49-19-8-4-16(5-9-19)23-13-22(42)26-21(41)11-18(39)12-24(26)50-23/h1-12,23,25,29,33-35,37-39,41,43-48H,13-14H2/b10-3+/t23-,25-,29+,33+,34+, 704.17 BXGC0052329 n.a C61H76O35 WFTPLBNFVSTVQL-JCUBGTOPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)OC(=O)/C=C\c2ccc(c(c2)OC)O)COC(=O)C)O[C@]2(COC(=O)/C=C/c3ccc(c(c3)O)OC)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@ InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-10-14-31(67)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-11-15-3 1368.42 BXGC0052330 Xanthoxylol C20H20O6 VBIRCRCPHNUJAS-VPCNSNALSA-N COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20-/m1/s1 4-[(3S,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol 356.13 44144290 CHEMBL2136585 BXGC0052331 n.a C17H22O2 FTXZFRIHQNXZNH-GVDBMIGSSA-N C=CCCCCC[C@H]1O[C@@H]1CC#CC#C[C@H](C=C)O InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2/t15-,16+,17+/m0/s1 258.16 BXGC0052332 4-hydroxy-2,3-dimethoxyxanthone C15H12O5 HWDHDJJDOUMUHF-UHFFFAOYSA-N COc1cc2c(c(c1OC)O)oc1c(c2=O)cccc1 InChI=1S/C15H12O5/c1-18-11-7-9-12(16)8-5-3-4-6-10(8)20-14(9)13(17)15(11)19-2/h3-7,17H,1-2H3 4-hydroxy-2,3-dimethoxyxanthen-9-one 272.07 378690 CHEMBL3814641 BXGC0052333 Goniothalamin C13H12O2 RLGHFVLWYYVMQZ-PRDAAYKISA-N O=C1C=CC[C@H](O1)/C=C\c1ccccc1 InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9-/t12-/m0/s1 (2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one 200.08 11229405 BXGC0052334 Calactinicacid Methyl Ester C30H42O10 QLQSCJSKNAYZGB-WOASZFFQSA-N COC(=O)[C@@]1(O)C[C@H](O[C@H]1O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C=O)CC[C@]1([C@]3(O)CC[C@@H]1C1=CC(=O)OC1)C)C InChI=1S/C30H42O10/c1-16-12-29(35,25(34)37-3)26(39-16)40-23-11-18-4-5-21-20(28(18,15-31)13-22(23)32)6-8-27(2)19(7-9-30(21,27)36)17-10-24(33)38-14-17/h10,15-16,18-23,26,32,35-36H,4-9,11-14H2,1-3H3/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+/m1/s1 methyl (2S,3R,5R)-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-10-formyl-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate 562.28 44583861 CHEMBL499114 BXGC0052335 n.a C48H72O19 NUXMXYUOCFBORQ-VMLKQRIISA-N OC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3C[C@@]3(C)C[C@@H]2OC3=O)C)C)C)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-4 952.47 BXGC0052336 taraxerol acetate C32H52O2 YWJGYBXHXATAQY-BOTWUFHUSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22-,24+,25+,26-,29-,30-,31-,32+/m0/s1 [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate 468.4 94225 BXGC0052337 n.a C33H50O8 GDJVSKALKNUTRX-VALXSNPUSA-N CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(/C(=O)O)\CCC=C(C)C)CC[C@@H]1[C@]2(C)[C@@H](OC(=O)C)[C@H](O)[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)C InChI=1S/C33H50O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(37)29(41-20(5)35)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,18,22-25,27-29,36-37H,9,11-16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,23-,24+,25+,27-,28-,29+,31-,32+,33-/m1/s1 (2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-3,6-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid 574.35 118728786 CHEMBL3401950 BXGC0052338 Spergulin B C39H64O11 OXJDWSLZGBHGCI-SWOQWBBPSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@@]1(C)C[C@@H]([C@@H]1[C@]2(C)CCC1=C)O)C)C InChI=1S/C39H64O11/c1-18-9-12-37(6)26(18)21(41)16-39(8)32(37)20(40)15-24-36(5)13-11-25(35(3,4)23(36)10-14-38(24,39)7)49-34-31(28(44)22(42)17-47-34)50-33-30(46)29(45)27(43)19(2)48-33/h19-34,40-46H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24+,25-,26+,27-,28-,29+ (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[[(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-4,13-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-methylidene-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]o 708.44 101203690 BXGC0052339 n.a C24H20O13 QSGIZDDUJOXVOM-TUQPJFHLSA-N OC[C@H]1O[C@@H](Oc2cc(Oc3c(O)ccc4c3oc(=O)cc4)c3c(c2O)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H20O13/c25-8-14-17(29)19(31)20(32)24(35-14)34-13-7-12(10-3-6-16(28)37-22(10)18(13)30)33-23-11(26)4-1-9-2-5-15(27)36-21(9)23/h1-7,14,17,19-20,24-26,29-32H,8H2/t14-,17-,19+,20-,24-/m1/s1 516.09 BXGC0052340 Glucocheirolin C11H21NO11S3 OFKKQTQFWWIRBD-BZVDQRPCSA-M OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCS(=O)(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1 [(E)-[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate 438.02 9548643 BXGC0052341 Ethene, 1,2-bis(methylthio)- C4H8S2 MRWRXEYAMMSGNE-ONEGZZNKSA-N CS/C=C/SC InChI=1S/C4H8S2/c1-5-3-4-6-2/h3-4H,1-2H3/b4-3+ (E)-1,2-bis(methylsulfanyl)ethene 120.01 5370886 BXGC0052342 n.a C28H37ClO10 HMDJRTOEGJOHTB-BLVIXYEBSA-N CCCC(=O)O[C@H]1CC(=O)[C@@H]([C@H]2[C@@]1(C)[C@@H](/C=C/C(=C)[C@@H]([C@H]1[C@@]([C@@H]2OC(=O)C)(O)[C@@H](C)C(=O)O1)Cl)OC(=O)C)C InChI=1S/C28H37ClO10/c1-8-9-21(33)38-20-12-18(32)14(3)22-24(37-17(6)31)28(35)15(4)26(34)39-25(28)23(29)13(2)10-11-19(27(20,22)7)36-16(5)30/h10-11,14-15,19-20,22-25,35H,2,8-9,12H2,1,3-7H3/b11-10+/t14-,15-,19+,20-,22+,23-,24+,25-,27-,28+/m0/s1 568.21 BXGC0052343 cholesteryl benzoate C34H50O2 UVZUFUGNHDDLRQ-LLHZKFLPSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate 490.38 2723613 BXGC0052344 6-(2,3,4-Tribromo-6-methoxyphenoxy)-2,4-dibromophenol C13H7Br5O3 SVUMJBJGTXAECH-UHFFFAOYSA-N COc1cc(Br)c(c(c1Oc1cc(Br)cc(c1O)Br)Br)Br InChI=1S/C13H7Br5O3/c1-20-9-4-6(15)10(17)11(18)13(9)21-8-3-5(14)2-7(16)12(8)19/h2-4,19H,1H3 2,4-dibromo-6-(2,3,4-tribromo-6-methoxyphenoxy)phenol 605.63 11410931 CHEMBL220286 BXGC0052345 methylripariochromene A C15H18O4 AVQQLPJWGXTKFZ-UHFFFAOYSA-N COc1c2OC(C)(C)C=Cc2cc(c1OC)C(=O)C InChI=1S/C15H18O4/c1-9(16)11-8-10-6-7-15(2,3)19-12(10)14(18-5)13(11)17-4/h6-8H,1-5H3 1-(7,8-dimethoxy-2,2-dimethylchromen-6-yl)ethanone 262.12 177148 BXGC0052346 8-(O-Methyl-p-coumaroyl)harpaside C25H32O12 JDZDWKUMQMINBT-DGJQUCGESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C\c2ccc(cc2)OC)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H32O12/c1-24(37-17(28)8-5-13-3-6-14(33-2)7-4-13)11-16(27)25(32)9-10-34-23(21(24)25)36-22-20(31)19(30)18(29)15(12-26)35-22/h3-10,15-16,18-23,26-27,29-32H,11-12H2,1-2H3/b8-5-/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-/m1/s1 [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-methoxyphenyl)prop-2-enoate 524.19 10875054 CHEMBL464666 BXGC0052347 1,3,7-trihydroxy-2-(3-methyl-2-butenyl)-8-(3-hydroxy-3-methylbutyl)-xanthone C23H26O6 XOGADRPXOSJXPO-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1CCC(O)(C)C)O)C InChI=1S/C23H26O6/c1-12(2)5-6-14-16(25)11-18-20(21(14)26)22(27)19-13(9-10-23(3,4)28)15(24)7-8-17(19)29-18/h5,7-8,11,24-26,28H,6,9-10H2,1-4H3 1,3,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one 398.17 102234393 BXGC0052348 Segetoside A C22H32O14 HBGHQKVJYBCGON-LUQRLMJOSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COC(=O)CCc2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H32O14/c1-32-12-6-10(2-4-11(12)25)3-5-15(26)33-8-14-16(27)18(29)19(30)21(34-14)36-22(9-24)20(31)17(28)13(7-23)35-22/h2,4,6,13-14,16-21,23-25,27-31H,3,5,7-9H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate 520.18 102316547 BXGC0052349 11-Deoxyalisol B C30H48O3 FRARORPBMYOKKW-DNRQRXMOSA-N O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2CC[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C30H48O3/c1-18(17-21(31)25-27(4,5)33-25)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31H,9-17H2,1-8H3/t18-,21+,22+,23+,25-,28+,29+,30+/m1/s1 (5R,8S,9S,10R,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one 456.36 101661274 BXGC0052350 Dioseptemloside H C39H62O13 NIAXDPKRLMXOKV-HLAVLWPQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@](CO3)(C)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C39H62O13/c1-18-27-25(52-39(18)13-12-36(3,46)17-47-39)15-24-22-7-6-20-14-21(8-10-37(20,4)23(22)9-11-38(24,27)5)49-35-32(45)30(43)33(26(16-40)50-35)51-34-31(44)29(42)28(41)19(2)48-34/h6,18-19,21-35,40-46H,7-17H2,1-5H3/t18-,19-,21-,22+,23-,24-,25-, 738.42 24862011 BXGC0052351 3beta-[[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(3-O-acetyl-alpha-L-arabinofuranosyl)-beta-L-arabinopyranosyl]oxy]-23-hydroxyoleana-12-ene-28-oic acid C48H76O17 DNKHPELVBNJAOP-HKNYIALVSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1OC(=O)C)O)O[C@H]1[C@@H](O)CO[C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C InChI=1S/C48H76O17/c1-23-32(53)33(54)34(55)39(60-23)65-38-36(64-40-35(56)37(61-24(2)51)28(20-49)62-40)27(52)21-59-41(38)63-31-12-13-44(5)29(45(31,6)22-50)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49-50,52-56H, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S)-4-acetyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl 924.51 53483550 BXGC0052352 n.a C36H47ClN2O9 XGAUXAIUGBBANH-FFGCSCSXSA-N COC(=O)[C@@H](CN=C([C@H](Cc1ccc(c(c1)Cl)OC)N=C(/C=C/C[C@@H]([C@@H]([C@H]1O[C@@H]1c1ccccc1)C)OC(=O)[C@H](CC(C)C)O)O)O)C InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)/b14-10+/t22- [(E,2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate 686.3 11765188 BXGC0052353 Hyperoside C21H20O12 OVSQVDMCBVZWGM-HBDJNLTOSA-N OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21?/m1/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 464.1 11751616 CHEMBL2337335 BXGC0052354 Isodopharicin F C26H42O9 JNSGKIAYGVXQHP-INRRZXOASA-N OC[C@H]1O[C@@H](OC2CCC3([C@@H](C2(C)C)CC[C@]24[C@H]3[C@@H](O)C[C@](C2)(C(=C)C4O)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H42O9/c1-12-21(32)25-8-5-15-23(2,3)16(35-22-19(31)18(30)17(29)14(10-27)34-22)6-7-24(15,4)20(25)13(28)9-26(12,33)11-25/h13-22,27-33H,1,5-11H2,2-4H3/t13-,14+,15+,16?,17+,18-,19+,20-,21?,22-,24?,25+,26-/m0/s1 498.28 6325426 BXGC0052355 [5,7-Dihydroxy-2-(3,4,5-Trihydroxyphenyl)-3,4-Dihydro-2H-Chromen-3-Yl] 3,4,5-Trihydroxybenzoate C22H18O11 WMBWREPUVVBILR-UHFFFAOYSA-N Oc1cc(O)c2c(c1)OC(C(C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 458.08 1287 50093882 CHEMBL311663 BXGC0052356 3',4',5,7-Tetrahydroxy-8-(3,3-Dimethylallyl)-Flavone C20H18O6 WLZYCSNLBZYEHT-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)C InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-16(24)19-17(25)9-18(26-20(12)19)11-4-6-13(21)15(23)7-11/h3-4,6-9,21-24H,5H2,1-2H3 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one 354.11 21147597 50358102 CHEMBL1783943 BXGC0052357 n.a C17H24O4 FTYKOXXPLGRWCF-SNVBAGLBSA-N C=C[C@H](c1c(O)cc(c(c1CC(OC(=O)C)(C)C)O)C)C InChI=1S/C17H24O4/c1-7-10(2)15-13(9-17(5,6)21-12(4)18)16(20)11(3)8-14(15)19/h7-8,10,19-20H,1,9H2,2-6H3/t10-/m1/s1 292.17 BXGC0052358 (10S)-Juvenile hormone III acid diol C15H26O4 UULZSWLWBGEDTD-WGRJTNITSA-N C/C(=C\CC/C(=C/C(=O)O)/C)/CC[C@@H](C(O)(C)C)O InChI=1S/C15H26O4/c1-11(8-9-13(16)15(3,4)19)6-5-7-12(2)10-14(17)18/h6,10,13,16,19H,5,7-9H2,1-4H3,(H,17,18)/b11-6+,12-10+/t13-/m0/s1 (2E,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid 270.18 23724772 BXGC0052359 n.a C29H36O15 FBSKJMQYURKNSU-WYIIXKPZSA-N OC[C@H]1O[C@H](OCCc2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22+,23+,24+,25-,26-,27+,28-,29-/m0/s1 624.21 BXGC0052360 n.a C20H30O3 BVPOJNLLEWUEBM-MYMJKGKXSA-N OC[C@@]1(C)C(=O)CC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@@H]3O)C InChI=1S/C20H30O3/c1-12-13-4-5-15-18(2)8-7-16(22)19(3,11-21)14(18)6-9-20(15,10-13)17(12)23/h13-15,17,21,23H,1,4-11H2,2-3H3/t13-,14+,15+,17+,18-,19-,20-/m1/s1 318.22 15946299 BXGC0052361 elsholtziaketone C10H14O2 MYPGRLGQLDFZMK-UHFFFAOYSA-N CC(CC(=O)c1occc1C)C InChI=1S/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3 3-methyl-1-(3-methylfuran-2-yl)butan-1-one 166.1 521240 BXGC0052362 Nodosin C20H26O6 WZYJEEIAFBHYJS-SONIPUFESA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,19+,20+/m1/s1 362.17 10248089 CHEMBL510160 BXGC0052363 CAESALMIN E C26H36O9 ZMDJQZBKCANBDV-GZEDFXFRSA-N CC(=O)O[C@@H]1[C@@H]2[C@H](Cc3c([C@@]2(C)O)cco3)[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CC[C@@H]2OC(=O)C)C InChI=1S/C26H36O9/c1-13(27)33-19-8-10-23(4,5)26(31)22(35-15(3)29)21(34-14(2)28)20-17(24(19,26)6)12-18-16(9-11-32-18)25(20,7)30/h9,11,17,19-22,30-31H,8,10,12H2,1-7H3/t17-,19-,20-,21+,22-,24-,25+,26+/m0/s1 [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 492.24 10480816 CHEMBL517323 BXGC0052364 n.a C30H46O5 VGQCVDQJFOPLQF-VENSNSCWSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2=C(C)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17,20-22,24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,20-,21-,22-,24+,26+,27+,28-,29-,30+/m1/s1 (2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-4a-carboxylic acid 486.33 15275863 CHEMBL516291 BXGC0052365 Javanicin C15H14O6 UHPMCKVQTMMPCG-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c(O)c(c(c2O)C)CC(=O)C InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,18-19H,4H2,1-3H3 5,8-dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione 290.08 10149 CHEMBL1224810 BXGC0052366 acetoxyanthecotulide C17H22O5 PESOQZBIMLBDHX-IRZHHCKBSA-N C/C(=C\[C@@H]([C@@H]1COC(=O)C1=C)OC(=O)C)/CC(=O)C=C(C)C InChI=1S/C17H22O5/c1-10(2)6-14(19)7-11(3)8-16(22-13(5)18)15-9-21-17(20)12(15)4/h6,8,15-16H,4,7,9H2,1-3,5H3/b11-8+/t15-,16+/m1/s1 [(1S,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate 306.15 11522381 CHEMBL496445 BXGC0052367 Eriodictyol-7-O-neohesperidoside C27H32O15 OBKKEZLIABHSGY-MUFRRZRRSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16+,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 596.17 124511256 BXGC0052368 20-Glucoginsenoside RF C48H82O19 KVHFYBWKXJPMMM-MGBLTDNXSA-N OC[C@H]1O[C@@H](O[C@@H]2CC3C([C@@]4(C2C(C)(C)C(CC4)O)C)C[C@@H](C2[C@]3(C)C(C)C[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H82O19/c1-20(2)10-9-12-47(7,67-43-39(61)36(58)33(55)28(18-50)64-43)24-14-21(3)48(8)23-16-26(41-45(4,5)30(53)11-13-46(41,6)22(23)15-25(52)31(24)48)62-44-40(37(59)34(56)29(19-51)65-44)66-42-38(60)35(57)32(54)27(17-49)63-42/h10,21-44,49-61H,9,11- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R,17S)-3,12-dihydroxy-4,4,10,14,15-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocycl 962.55 3052077 BXGC0052369 12-O-beta-Glucopyranosyl-9beta,12-dihydroxytermetone C19H24O9 HUIKZEJYJIMIBW-XJBBOAPUSA-N OC[C@H]1O[C@@H](OCC(=C)[C@@H]2Oc3c([C@@H]2O)cc(cc3)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H24O9/c1-8(7-26-19-17(25)16(24)15(23)13(6-20)28-19)18-14(22)11-5-10(9(2)21)3-4-12(11)27-18/h3-5,13-20,22-25H,1,6-7H2,2H3/t13-,14+,15-,16+,17-,18+,19-/m1/s1 396.14 73348074 CHEMBL2442460 BXGC0052370 ginkgolide C C20H24O11 AMOGMTLMADGEOQ-CFTQXCTRSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)[C@H]([C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6+,7+,8+,9+,10-,11+,15?,17?,18-,19-,20-/m1/s1 440.13 16211418 CHEMBL1868593 BXGC0052371 Isorawsonol C28H22Br4O7 KNBYXCNYWVPELL-UHFFFAOYSA-N OCc1c(Cc2cc(Br)c(c(c2Cc2ccc(c(c2)Br)O)O)O)c(Br)c(c(c1Cc1ccc(c(c1)Br)O)O)O InChI=1S/C28H22Br4O7/c29-19-7-12(1-3-22(19)34)5-15-14(10-21(31)27(38)25(15)36)9-16-18(11-33)17(26(37)28(39)24(16)32)6-13-2-4-23(35)20(30)8-13/h1-4,7-8,10,33-39H,5-6,9,11H2 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol 785.81 10440299 CHEMBL460227 BXGC0052372 (2S,4S)-4-Hydroxyglutamic Acid C5H9NO5 HBDWQSHEVMSFGY-HRFVKAFMSA-N OC(=O)[C@H](C[C@@H](C(=O)O)O)N InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1 (2S,4S)-2-amino-4-hydroxypentanedioic acid 163.05 192790 50100942 CHEMBL197110 BXGC0052373 Melonal C9H16O YGFGZTXGYTUXBA-SECBINFHSA-N O=C[C@@H](CCC=C(C)C)C InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3/t9-/m1/s1 (2R)-2,6-dimethylhept-5-enal 140.12 6997374 BXGC0052374 Reserpine C33H40N2O9 QEVHRUUCFGRFIF-MDEJGZGSSA-N COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate 608.27 5770 DB00206 50017712 CHEMBL772 BXGC0052375 Undecane C11H24 RSJKGSCJYJTIGS-BJUDXGSMSA-N [11CH3]CCCCCCCCCC InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3/i1-1 undecane 156.19 450698 BXGC0052376 isoadenolin H C23H32O8 NFFBZRSGDIZVNS-RWTQARFPSA-N CO[C@@H]1O[C@]2(O)[C@H]([C@H]3[C@@]1([C@H](CCC3(C)C)OC(=O)C)[C@H]1[C@]32C(=O)C(=C)[C@@H]([C@H]3O)CC1)O InChI=1S/C23H32O8/c1-10-12-6-7-13-21-14(30-11(2)24)8-9-20(3,4)15(21)18(27)23(28,31-19(21)29-5)22(13,16(10)25)17(12)26/h12-15,17-19,26-28H,1,6-9H2,2-5H3/t12-,13-,14-,15+,17+,18-,19+,21-,22-,23+/m0/s1 436.21 56676701 CHEMBL1802173 BXGC0052377 [(2S)-7-Hydroxy-5-methoxy-2-methyl-2-(4-methyl-3-pentenyl)-2H-1-benzopyran-8-yl][(1R,2S,6R)-3-methyl-2-(3-methyl-2-butenyl)-6-phenyl-3-cyclohexenyl]methanone C36H44O4 TVOAGJMMOUCDTK-XIERRQFNSA-N COc1cc(O)c(c2c1C=C[C@](O2)(C)CCC=C(C)C)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C InChI=1S/C36H44O4/c1-23(2)12-11-20-36(6)21-19-29-31(39-7)22-30(37)33(35(29)40-36)34(38)32-27(17-15-24(3)4)25(5)16-18-28(32)26-13-9-8-10-14-26/h8-10,12-16,19,21-22,27-28,32,37H,11,17-18,20H2,1-7H3/t27-,28+,32-,36+/m1/s1 [(2S)-7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 540.32 101855694 BXGC0052378 Isotanshinone IIB C19H18O4 VIDDDTBBUDIKKK-UHFFFAOYSA-N OCC1(C)CCCc2c1ccc1c2C(=O)c2c(C1=O)c(co2)C InChI=1S/C19H18O4/c1-10-8-23-18-14(10)16(21)12-5-6-13-11(15(12)17(18)22)4-3-7-19(13,2)9-20/h5-6,8,20H,3-4,7,9H2,1-2H3 4-(hydroxymethyl)-4,8-dimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione 310.12 184102 CHEMBL509426 BXGC0052379 n.a C20H24N2 SBUUXHHSZSPQDM-FFZOFVMBSA-N CC([C@H]1CC(=C)[C@H]2N1[C@@H](C=C2)Cc1c[nH]c2c1cccc2)C InChI=1S/C20H24N2/c1-13(2)20-10-14(3)19-9-8-16(22(19)20)11-15-12-21-18-7-5-4-6-17(15)18/h4-9,12-13,16,19-21H,3,10-11H2,1-2H3/t16-,19-,20+/m0/s1 292.19 BXGC0052380 n.a C17H22O3 BSDJVZWJXREWPD-QQGHQYIOSA-N CC(=O)O[C@H](C#CC#C[C@H](C=C)O)/C=C\CCCCC InChI=1S/C17H22O3/c1-4-6-7-8-9-13-17(20-15(3)18)14-11-10-12-16(19)5-2/h5,9,13,16-17,19H,2,4,6-8H2,1,3H3/b13-9-/t16-,17-/m0/s1 [(3S,8S,9Z)-3-hydroxypentadeca-1,9-dien-4,6-diyn-8-yl] acetate 274.16 92468365 BXGC0052381 n.a C70H104O32 MNXFXXWQAAMVMW-UIWPPFJSSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)OC(=O)/C=C\c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O[C InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74 1456.65 BXGC0052382 MS-II C25H24O5 ZZNMWGVMOBOREI-VQTJNVASSA-N O[C@@H]1[C@H](Oc2c(C1=O)c1OC(C)(C)C=Cc1c1c2C=CC(O1)(C)C)c1ccccc1 InChI=1S/C25H24O5/c1-24(2)12-10-15-21(29-24)16-11-13-25(3,4)30-23(16)17-18(26)19(27)20(28-22(15)17)14-8-6-5-7-9-14/h5-13,19-20,27H,1-4H3/t19-,20+/m0/s1 404.16 15426600 CHEMBL464952 BXGC0052383 n.a C13H22O3 YDPPBENWUYMGNZ-GGYZHGMRSA-N CCCC[C@H](/C=C\C[C@@H]1OC(=O)C[C@H]1C)O InChI=1S/C13H22O3/c1-3-4-6-11(14)7-5-8-12-10(2)9-13(15)16-12/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3/b7-5-/t10-,11-,12+/m1/s1 226.16 BXGC0052384 Chrysetunone C15H24O3 IRZBRZQOVLODDW-SSDMNJCBSA-N CC(=C)C(CC[C@](C1CC=C(C(=O)C1)C)(O)C)O InChI=1S/C15H24O3/c1-10(2)13(16)7-8-15(4,18)12-6-5-11(3)14(17)9-12/h5,12-13,16,18H,1,6-9H2,2-4H3/t12?,13?,15-/m1/s1 5-[(2R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-2-methylcyclohex-2-en-1-one 252.17 102180783 BXGC0052385 n.a C20H28O7 FGESAYNEZFRVNX-YZFAQFMWSA-N C/C=C(/C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](O)C1=C(C)C(=O)O[C@]1([C@@H]2O)O)\C InChI=1S/C20H28O7/c1-6-9(2)17(23)26-13-8-7-12-15(21)20(25)14(10(3)18(24)27-20)16(22)19(12,5)11(13)4/h6,11-13,15-16,21-22,25H,7-8H2,1-5H3/b9-6+/t11-,12+,13-,15+,16+,19+,20+/m0/s1 380.18 BXGC0052386 Jacein C24H26O13 NYTZRFVFIRTFIX-NPVWYNPDSA-N OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)OC)O)c(c(=O)c3c(c2OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26O13/c1-32-11-6-9(4-5-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 522.14 11577257 BXGC0052387 Pyruvic Acid C3H4O3 LCTONWCANYUPML-UHFFFAOYSA-M CC(=O)C(=O)[O-] InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 2-oxopropanoate 87.01 107735 50159792 BXGC0052388 D-Isoleucine C6H13NO2 AGPKZVBTJJNPAG-RFZPGFLSSA-N CC[C@H]([C@H](C(=O)O)N)C InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1 (2R,3R)-2-azaniumyl-3-methylpentanoate 131.09 76551 DIL BXGC0052389 Arauridine C9H12N2O6 DRTQHJPVMGBUCF-CCXZUQQUSA-N OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione 244.07 18323 CHEMBL1092065 BXGC0052390 Typhaneoside C34H42O20 POMAQDQEVHXLGT-QDYYQVSOSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 770.23 44566503 CHEMBL450526 BXGC0052391 naringin C27H32O14 DFPMSGMNTNDNHN-KTEXIAFXSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27-/m0/s1 (2S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 580.18 6710627 BXGC0052392 kumausyne C17H23BrO3 BUFQJMZKMZGEFE-JSRZMHNBSA-N CC/C=C/C[C@H]([C@@H]1O[C@@H]([C@@H](C1)OC(=O)C)C/C=C/C#C)Br InChI=1S/C17H23BrO3/c1-4-6-8-10-14(18)16-12-17(20-13(3)19)15(21-16)11-9-7-5-2/h2,6-9,14-17H,4,10-12H2,1,3H3/b8-6+,9-7+/t14-,15-,16-,17-/m1/s1 [(2R,3R,5R)-5-[(E,1R)-1-bromohex-3-enyl]-2-[(E)-pent-2-en-4-ynyl]oxolan-3-yl] acetate 354.08 10882777 BXGC0052393 [6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-2-(Hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate C29H36O15 FBSKJMQYURKNSU-LPTZEFPASA-N OCC1OC(OCCc2ccc(c(c2)O)O)C(C(C1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20?,22-,23+,24+,25?,26?,27?,28?,29-/m0/s1 [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 624.21 24978601 CHEMBL1364101 BXGC0052394 n.a C41H52N2O9 CMFOATGKDLJKTP-RUYQKMLQSA-N CCC/C=C(/c1cc(=O)c2c(o1)c1c(cc2C)C(=O)c2c(C1=O)c(O)c(cc2[C@@H]1O[C@H](C)[C@H]([C@@H](C1)N(C)C)O)[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)N(C)C)O)\C InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h13-15,17,21-22,26,29-30,35,40,45-46,49H,11-12,16,18H2,1-10H3/b19-13+ 716.37 BXGC0052395 Buergerinin B C9H14O5 FQOXWSFMKSXFDD-YGBUUZGLSA-N O=C1OC[C@H]2[C@](C1)(O)[C@H](O)C[C@]2(C)O InChI=1S/C9H14O5/c1-8(12)2-6(10)9(13)3-7(11)14-4-5(8)9/h5-6,10,12-13H,2-4H2,1H3/t5-,6-,8+,9+/m1/s1 (4aS,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one 202.08 91885076 BXGC0052396 Calceolarioside B C23H26O11 LFKQVVDFNHDYNK-UHFFFAOYSA-N O=C(OCC1OC(OCCc2ccc(c(c2)O)O)C(C(C1O)O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2 [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate 478.15 78380900 BXGC0052397 3-O-Alpha-L-Rhamnopyranosyl(1->6)-2''-O-Acetyl-Beta-D-Glucopyranoside C29H32O17 OTLZRRUHHNDQIU-AMJYKMBKSA-N CC(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3/t9-,17+,19-,20+,22+,23-,24+,27+,28+,29-/m [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate 652.16 9809744 CHEMBL446488 BXGC0052398 potamogetonol C22H32O4 IVFPNVDGWGXPMZ-YUMYIRISSA-N OC[C@]12CCC[C@@]([C@H]2CCC(=C)[C@H]1CCc1cocc1)(C)COC(=O)C InChI=1S/C22H32O4/c1-16-5-8-20-21(3,15-26-17(2)24)10-4-11-22(20,14-23)19(16)7-6-18-9-12-25-13-18/h9,12-13,19-20,23H,1,4-8,10-11,14-15H2,2-3H3/t19-,20-,21+,22-/m1/s1 360.23 485585 CHEMBL513918 BXGC0052399 Majoroside C17H24O10 FTOKJPLQUSVDHI-KOGWUIJCSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2=C(C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5,7,9-10,12-14,16-22H,3-4H2,1-2H3/t7?,9-,10+,12+,13-,14+,16-,17-/m0/s1 methyl (1S,6S)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylate 388.14 5319221 BXGC0052400 Melibiose C12H22O11 DLRVVLDZNNYCBX-NAXWWCMCSA-N OC[C@H]1O[C@H](OCC2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4?,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1 (2R,3R,4S,5S)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 342.12 46905267 50454691 CHEMBL1159652 BXGC0052401 Tanshinone VI C50H69N15O9 JDKLPDJLXHXHNV-IFLLZMBLSA-N CCCC[C@@H](C(=N[C@H]1CC(=NCCCC[C@H](N=C(O)[C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C1O)Cc1[nH]cnc1)O)Cc1ccccc1)O)CCCNC(=N)N)O)Cc1c[nH]c2c1cccc2)C(=N)O)O)O)N=C(O)C InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9, (3S,6S,9S,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide 1023.54 10534061 BXGC0052402 cyclic gmp C10H12N5O7P ZOOGRGPOEVQQDX-BDXYJKHTSA-N O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@@H]1n1cnc2c1[nH]c(=N)nc2O InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9+/m1/s1 9-[(4aR,6S,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purin-6-one 345.05 136239427 CHEMBL2373326 BXGC0052403 Caseamembrin F C25H36O5 UESZYYLGCVWOTQ-QWUBLNBUSA-N C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@H]([C@]2([C@@H]1C[C@H](OC(=O)C(CC)C)C=C2C=O)C=O)O InChI=1S/C25H36O5/c1-7-16(3)9-10-24(6)18(5)11-22(28)25(15-27)19(14-26)12-20(13-21(24)25)30-23(29)17(4)8-2/h7,12,14-15,17-18,20-22,28H,1,3,8-11,13H2,2,4-6H3/t17?,18-,20+,21+,22+,24-,25+/m0/s1 [(2S,4aR,5R,7S,8S,8aR)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-enyl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] 2-methylbutanoate 416.26 11292959 CHEMBL470550 BXGC0052404 1-methyl-D-Proline C6H11NO2 CWLQUGTUXBXTLF-RXMQYKEDSA-N CN1CCC[C@@H]1C(=O)O InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m1/s1 (2R)-1-methylpyrrolidin-1-ium-2-carboxylate 129.08 854034 BXGC0052405 (20S,23S,24S)-3beta-(2-O-beta-D-Xylopyranosyl-beta-D-glucopyranosyloxy)-20,24-epoxy-5alpha-dammarane-12beta,23,25-triol C41H70O14 SPQFQFHZOYIDSH-NMXBEGLVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)C[C@@H]([C@H](O2)C(O)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(30(48)29(47)23(17-42)52-35)54-34-31(49)28(46)22(45)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25+,26 (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,4S,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phena 786.48 101358350 BXGC0052406 n.a C18H13NO4 IYQRPEVQIOJAFT-UHFFFAOYSA-N COc1c(OC)cc2c3c1c(=O)c1=CC(=O)C=Cc1c3[nH]cc2 InChI=1S/C18H13NO4/c1-22-13-7-9-5-6-19-16-11-4-3-10(20)8-12(11)17(21)15(14(9)16)18(13)23-2/h3-8,19H,1-2H3 307.08 BXGC0052407 peiminine C27H43NO3 IQDIERHFZVCNRZ-GAJVHJNZSA-N O[C@H]1CC[C@]2(C(C1)C(=O)C[C@@H]1C2CC2C1CCC1[C@H]2CN2C[C@@H](C)CCC2[C@@]1(C)O)C InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17?,18?,19-,20-,21?,22?,23?,25?,26+,27-/m0/s1 429.32 5320446 BXGC0052408 Methyl 2-hydroxy-6-pentadecyl-benzoate C23H38O3 KYAPUQUQNSWRIX-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1cccc(c1C(=O)OC)O InChI=1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(24)22(20)23(25)26-2/h16,18-19,24H,3-15,17H2,1-2H3 methyl 2-hydroxy-6-pentadecylbenzoate 362.28 10546625 CHEMBL2203318 BXGC0052409 n.a C30H44O5 UBSJGEHBYDKKED-OUUOYOFSSA-N C[C@@H](CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@@]1(C)C=C(C(=O)C)C(=O)C3)(C)CC[C@@H]1[C@]2(C)CCC[C@]21C[C@@H]2C)O InChI=1S/C30H44O5/c1-17-15-30(17)10-7-9-27(4)22(30)8-11-28(5)23-13-21(33)20(19(3)32)16-29(23,6)25(14-24(27)28)35-26(34)12-18(2)31/h16-18,22-25,31H,7-15H2,1-6H3/t17-,18-,22+,23-,24+,25-,27-,28-,29+,30-/m0/s1 484.32 BXGC0052410 n.a C35H52O7 YDVRXNFFGISMAW-HPBOIVEASA-N CCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(COC(=O)/C(=C\C)/C)C[C@]1([C@H]3C=C(C1=O)C)O)O InChI=1S/C35H52O7/c1-8-10-11-12-13-14-15-16-28(36)42-34-19-24(5)35(40)26(29(34)32(34,6)7)18-25(21-41-31(38)22(3)9-2)20-33(39)27(35)17-23(4)30(33)37/h9,17-18,24,26-27,29,39-40H,8,10-16,19-21H2,1-7H3/b22-9-/t24-,26+,27-,29-,33-,34+,35-/m1/s1 584.37 24812995 CHEMBL455142 BXGC0052411 Otivarin C37H68O8 BIXWLUMDIFSPDE-UEXGOLEZSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@H]1CCC(O1)CCCCCCCCC[C@@H]1C(=O)O[C@H]([C@@H]1O)C)O)O)O InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-30(38)34-25-26-35(45-34)32(40)23-22-31(39)33-24-21-28(44-33)18-15-12-9-8-10-13-16-19-29-36(41)27(2)43-37(29)42/h27-36,38-41H,3-26H2,1-2H3/t27-,28?,29-,30-,31+,32+,33+,34+,35+,36-/m0/s1 (3S,4R,5S)-3-[9-[(5R)-5-[(1R,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-4-hydroxy-5-methyloxolan-2-one 640.49 102574800 BXGC0052412 (11bS)-3,9,11b-Trimethyl-4-(hydroxymethyl)-7,11-dihydroxy-1,2,6,11b-tetrahydrophenanthro[3,2-b]furan-2,6-dione C20H18O6 SEIQQHZEVVWEAF-FQEVSTJZSA-N OCC1=C(C)C(=O)C[C@]2(C1=CC(=O)c1c2c(O)c2c(c1O)cc(o2)C)C InChI=1S/C20H18O6/c1-8-4-10-17(24)15-13(22)5-12-11(7-21)9(2)14(23)6-20(12,3)16(15)18(25)19(10)26-8/h4-5,21,24-25H,6-7H2,1-3H3/t20-/m0/s1 (11bS)-7,11-dihydroxy-4-(hydroxymethyl)-3,9,11b-trimethyl-1H-naphtho[2,1-f][1]benzofuran-2,6-dione 354.11 24879398 CHEMBL494629 BXGC0052413 beta-Cyclocostunolide C15H20O2 XUYAKPXYKQEFPD-LFUGVXIPSA-N C=C1CCC[C@]2(C1C1OC(=O)C(=C)[C@@H]1CC2)C InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12?,13?,15+/m0/s1 (3aS,5aR)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 232.15 5316247 BXGC0052414 cis-3-Hexenyl tiglate C11H18O2 JNWQKXUWZWKUAY-BAGHCZIJSA-N CC/C=C/CCOC(=O)/C(=C\C)/C InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6+,10-5- [(E)-hex-3-enyl] (Z)-2-methylbut-2-enoate 182.13 6435033 BXGC0052415 1-O-Acetyl-3-O,6-O-bis(3-methoxy-4-hydroxy-trans-cinnamoyl)-beta-D-fructofuranosyl 2-O,6-O-diacetyl-alpha-D-glucopyranoside C38H44O20 DNLDBWLNDVWLHB-ZFJJFARJSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)O)(COC(=O)C)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)ccc1O InChI=1S/C38H44O20/c1-19(39)51-16-28-32(46)34(48)35(54-21(3)41)37(55-28)58-38(18-53-20(2)40)36(56-31(45)13-9-23-7-11-25(43)27(15-23)50-5)33(47)29(57-38)17-52-30(44)12-8-22-6-10-24(42)26(14-22)49-4/h6-15,28-29,32-37,42-43,46-48H,16-18H2,1-5H3/b12-8+,13-9+/ [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(acetyloxymethyl)-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 820.24 21601927 BXGC0052416 2'-Acetylacteoside C31H38O16 ALERZNQPBWWLMW-TYOGKQNQSA-N OCC1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H](C([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C InChI=1S/C31H38O16/c1-14-24(39)25(40)26(41)30(43-14)47-28-27(46-23(38)8-5-16-3-6-18(34)20(36)11-16)22(13-32)45-31(29(28)44-15(2)33)42-10-9-17-4-7-19(35)21(37)12-17/h3-8,11-12,14,22,24-32,34-37,39-41H,9-10,13H2,1-2H3/b8-5+/t14-,22?,24-,25+,26+,27+,28?,29+, [(3R,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 666.22 10146419 BXGC0052417 n.a C21H22O6 JAOSOUFNEUGWHA-BYYRLHKVSA-N COc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)OC(=O)[C@@H](CC)C)c1ccccc1 InChI=1S/C21H22O6/c1-4-12(2)21(24)27-20-18(23)17-15(22)10-14(25-3)11-16(17)26-19(20)13-8-6-5-7-9-13/h5-12,19-20,22H,4H2,1-3H3/t12-,19-,20+/m1/s1 370.14 BXGC0052418 1-(4-Hydroxyphenyl)-7-Phenyl-6-Hepten-3-One C19H20O2 HLXPZGZUVCDNGK-XBXARRHUSA-N O=C(CCc1ccc(cc1)O)CC/C=C/c1ccccc1 InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+ (E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one 280.15 44560848 CHEMBL461084 BXGC0052419 n.a C15H28O4 XGAMXCSBESKVCD-ACBLYQCWSA-N O[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@](C)(O)CC[C@H]2O)C)C(O)(C)C InChI=1S/C15H28O4/c1-13(2,18)9-5-7-14(3)10(16)6-8-15(4,19)12(14)11(9)17/h9-12,16-19H,5-8H2,1-4H3/t9-,10-,11-,12+,14+,15+/m1/s1 272.2 BXGC0052420 lactucain C C46H44O13 OTYHDULWLBXHKM-DCGOLSQASA-N O=C(Cc1ccc(cc1)O)OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2=O)COC(=O)Cc1ccc(cc1)O)C InChI=1S/C46H44O13/c1-21-13-33(39-23(3)45(53)58-43(39)41-27(17-31(49)37(21)41)19-55-35(51)15-25-5-9-29(47)10-6-25)57-34-14-22(2)38-32(50)18-28(42(38)44-40(34)24(4)46(54)59-44)20-56-36(52)16-26-7-11-30(48)12-8-26/h5-12,17-18,24,33-34,39-44,47-48H,3,13-16,1 [(3S,3aR,4S,9aS,9bR)-4-[[(3aR,4S,9aS,9bR)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl]oxy]-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methyl 2-(4- 804.28 6918760 CHEMBL449191 BXGC0052421 n.a C50H76O20 GLWQVVDKVKBHJO-LPTANHLESA-N CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=C[C@H]([C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CCC(=O)C5(C)C)O)[C@@H]4CC(C(=O)C3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C50H76O20/c1-21-31(55)33(57)36(60)42(66-21)69-39-27(20-64-22(2)51)68-41(38(62)35(39)59)65-19-26-32(56)34(58)37(61)43(67-26)70-44(63)50-15-14-48(8)23(24(50)17-45(3,4)30(54)18-50)16-25(52)40-47(7)12-11-29(53)46(5,6)28(47)10-13-49(40,48)9/h16,21,24- 996.49 BXGC0052422 [(25R)-12-Oxo-5beta-spirostane-3beta-yl]2-O-beta-D-glucopyranosyl-beta-D-galactopyranoside C39H62O14 KARYILHRSIVKPA-XDJFTHQSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-36-34(32(46)30(44)26(15-41)51-36)52-35-33(47)31(45)29(43)25(14-40)50-35/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19-,20+,21-,2 754.41 101243911 BXGC0052423 Korseverinine C27H43NO2 GPOVTJUXVPPEKR-GLGCTGHMSA-N OC1CC[C@]2(C(C1)C(O)CC1=C2CC2C1CCC1[C@H]2CN2C[C@H](C)CCC2[C@@H]1C)C InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-20,22,24-26,29-30H,4-14H2,1-3H3/t15-,16-,17?,18?,19?,20?,22-,24?,25?,26?,27-/m1/s1 413.33 5318841 BXGC0052424 n.a C20H26O3 UGNFHYJLMKPGRE-PPRPKMEESA-N O=C1CO[C@@]23C1=CCC[C@@H]3[C@@]([C@@H](CC2)C)(C)CCc1ccoc1 InChI=1S/C20H26O3/c1-14-6-10-20-16(17(21)13-23-20)4-3-5-18(20)19(14,2)9-7-15-8-11-22-12-15/h4,8,11-12,14,18H,3,5-7,9-10,13H2,1-2H3/t14-,18-,19+,20-/m1/s1 314.19 BXGC0052425 (?)-Bornyl caffeate C19H24O4 NOYGOWYVUFENNY-BPZFTQGSSA-N O=C(O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C)/C=C/c1ccc(c(c1)O)O InChI=1S/C19H24O4/c1-18(2)13-8-9-19(18,3)16(11-13)23-17(22)7-5-12-4-6-14(20)15(21)10-12/h4-7,10,13,16,20-21H,8-9,11H2,1-3H3/b7-5+/t13-,16+,19+/m1/s1 [(1R,3S,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 316.17 17754957 BXGC0052426 Artemether C16H26O5 SXYIRMFQILZOAM-CNNNLJIRSA-N CO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,14-,15-,16-/m1/s1 298.18 104888 BXGC0052427 Flavosativaside C27H30O15 FYTOTHFWELWOCG-OAFKVUNRSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 594.16 5280641 BXGC0052428 Thymyl formate C11H14O2 IWAIRWGSZFYSES-UHFFFAOYSA-N O=COc1cc(C)ccc1C(C)C InChI=1S/C11H14O2/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h4-8H,1-3H3 (5-methyl-2-propan-2-ylphenyl) formate 178.1 56597779 BXGC0052429 1-Benzylisoquinoline C16H13N IZTUINVRJSCOIR-UHFFFAOYSA-N c1ccc(cc1)Cc1nccc2c1cccc2 InChI=1S/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2 1-benzylisoquinoline 219.1 23345 BXGC0052430 Neoclovene oxide C15H24O BXKXWMWZABIJFN-UHFFFAOYSA-N CC1(C)CC23C(C1CC2)(C)CCC1C3(C)O1 InChI=1S/C15H24O/c1-12(2)9-15-8-5-10(12)13(15,3)7-6-11-14(15,4)16-11/h10-11H,5-9H2,1-4H3 220.18 536573 BXGC0052431 Mahanimbidine C24H29NO FHNPGGOAYJWFGH-UHFFFAOYSA-N Cc1cc2c3ccccc3n3c2c2c1OC(C)(CC2)CCC(C3(C)C)C InChI=1S/C24H29NO/c1-15-14-19-17-8-6-7-9-20(17)25-21(19)18-11-13-24(5,26-22(15)18)12-10-16(2)23(25,3)4/h6-9,14,16H,10-13H2,1-5H3 347.22 5319214 BXGC0052432 Platanin 3,7-dimethyl ether C18H16O6 DGYAUJCXOBKRAF-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2O)OC)C)c1ccccc1 InChI=1S/C18H16O6/c1-9-12(19)11-13(20)18(23-3)16(10-7-5-4-6-8-10)24-17(11)14(21)15(9)22-2/h4-8,19,21H,1-3H3 5,8-dihydroxy-3,7-dimethoxy-6-methyl-2-phenylchromen-4-one 328.09 44259910 BXGC0052433 Foliamangiferoside A C20H22O10 XASGDINAKYXGSY-PQSJUMPYSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc(c(c1O)C(=O)c1ccc(cc1)O)O InChI=1S/C20H22O10/c1-29-11-6-10(23)13(15(24)8-2-4-9(22)5-3-8)17(26)14(11)20-19(28)18(27)16(25)12(7-21)30-20/h2-6,12,16,18-23,25-28H,7H2,1H3/t12-,16-,18+,19-,20+/m1/s1 [2,6-dihydroxy-4-methoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxyphenyl)methanone 422.12 46206548 CHEMBL3233507 BXGC0052434 Glyceryl 1,3-diferulate C23H24O9 PATJZXBBUQEFOY-NXZHAISVSA-N COc1cc(/C=C/C(=O)OCC(COC(=O)/C=C/c2ccc(c(c2)OC)O)O)ccc1O InChI=1S/C23H24O9/c1-29-20-11-15(3-7-18(20)25)5-9-22(27)31-13-17(24)14-32-23(28)10-6-16-4-8-19(26)21(12-16)30-2/h3-12,17,24-26H,13-14H2,1-2H3/b9-5+,10-6+ [2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 444.14 14135369 BXGC0052435 Tomentolide A C25H22O5 JCKXVEVCXNXGQW-ZIAGYGMSSA-N C[C@H]1Oc2c(C(=O)[C@@H]1C)c1OC(C)(C)C=Cc1c1c2c(cc(=O)o1)c1ccccc1 InChI=1S/C25H22O5/c1-13-14(2)28-24-19-17(15-8-6-5-7-9-15)12-18(26)29-22(19)16-10-11-25(3,4)30-23(16)20(24)21(13)27/h5-14H,1-4H3/t13-,14-/m1/s1 402.15 11014914 BXGC0052436 1,3,6,7-Tetrahydroxy-8-prenylxanthone C18H16O6 XRUKGBABAGTMIR-UHFFFAOYSA-N CC(=CCc1c(O)c(O)cc2c1c(=O)c1c(o2)cc(cc1O)O)C InChI=1S/C18H16O6/c1-8(2)3-4-10-15-14(7-12(21)17(10)22)24-13-6-9(19)5-11(20)16(13)18(15)23/h3,5-7,19-22H,4H2,1-2H3 2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one 328.09 15307924 CHEMBL519864 BXGC0052437 Dichotomine C C15H14N2O4 WKUVQUIYZHZZFT-LBPRGKRZSA-N OC[C@@H](c1nc(cc2c1[nH]c1c2cccc1)C(=O)OC)O InChI=1S/C15H14N2O4/c1-21-15(20)11-6-9-8-4-2-3-5-10(8)16-13(9)14(17-11)12(19)7-18/h2-6,12,16,18-19H,7H2,1H3/t12-/m0/s1 methyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate 286.1 11254673 CHEMBL458036 BXGC0052438 mansonin C31H46O10 BGGIZHKHJBQRTI-VTYGAKHASA-N CO[C@H]1[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]([C@@H]1OC)O)C InChI=1S/C31H46O10/c1-17-24(34)25(37-3)26(38-4)27(40-17)41-19-5-10-29(16-32)21-6-9-28(2)20(18-13-23(33)39-15-18)8-12-31(28,36)22(21)7-11-30(29,35)14-19/h13,16-17,19-22,24-27,34-36H,5-12,14-15H2,1-4H3/t17-,19+,20-,21+,22-,24-,25+,26-,27+,28-,29+,30+,31+/m1 578.31 15560101 CHEMBL444453 BXGC0052439 Isoastragaloside I C45H72O16 HVPKALQHGQMJER-XOUPSZAESA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)OC(=O)C)C4)[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H72O16/c1-21(47)56-26-19-55-38(34(31(26)51)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-24(36(45)39(28,3)4)58-37-33(53)32(52)30(50)25(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,2 868.48 60148697 BXGC0052440 Serratenediol-3-acetate C32H52O3 JTMRPEBSVBAWGS-IVSALSOUSA-N CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@H]2C(=CC[C@@H]3C2(C)CC[C@H](C3(C)C)O)C1)C)C InChI=1S/C32H52O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-27,34H,10-19H2,1-8H3/t22-,23-,24?,25?,26+,27-,30-,31?,32-/m0/s1 484.39 5321266 BXGC0052441 n.a C26H26O7 JXDPXLHJXAXGIB-UHFFFAOYSA-N COc1cc(O)c(cc1c1oc2c3C=CC(Oc3cc(c2c(=O)c1CC=C(C)C)O)(C)C)O InChI=1S/C26H26O7/c1-13(2)6-7-15-23(30)22-19(29)12-21-14(8-9-26(3,4)33-21)25(22)32-24(15)16-10-17(27)18(28)11-20(16)31-5/h6,8-12,27-29H,7H2,1-5H3 450.17 BXGC0052442 triethylenediamine C6H12N2 IMNIMPAHZVJRPE-UHFFFAOYSA-N C1CN2CCN1CC2 InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2 1,4-diazabicyclo[2.2.2]octane 112.1 9237 CHEMBL3183414 BXGC0052443 Clausenawalline B C31H26N2O5 VLOVIIQGYCTHED-UHFFFAOYSA-N COc1cc2[nH]c3c(c2c(c1O)c1cc2c(cc1O)[nH]c1c2cccc1)cc(c(c3CC=C(C)C)O)C=O InChI=1S/C31H26N2O5/c1-15(2)8-9-18-29-21(10-16(14-34)30(18)36)27-24(33-29)13-26(38-3)31(37)28(27)20-11-19-17-6-4-5-7-22(17)32-23(19)12-25(20)35/h4-8,10-14,32-33,35-37H,9H2,1-3H3 506.18 60165158 CHEMBL2037031 BXGC0052444 Berkheyaradulene C15H24 SAOJPWFHRMUCFN-UHFFFAOYSA-N CC1=CC2(C3(C1(C)CCC3C)CCC2)C InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3 3a,5,5a,8-tetramethyl-1,2,3,6,7,8-hexahydrocyclopenta[h]pentalene 204.19 14034017 BXGC0052445 Resiniferonol C20H28O6 XJOIANWCBZYENR-UHFFFAOYSA-N OCC1=CC2C(O)C(O)(CC(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C)C(=C)C InChI=1S/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3 3a,7,8,10a-tetrahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulen-3-one 364.19 5088774 BXGC0052446 n.a C28H32O6 GRJWQUZZGDMRDZ-KMQVPFGLSA-N OC[C@@H](c1c(C)cc2c(c1C)C(=O)[C@]1([C@@H]2[C@@H]2[C@@]1(C)C(=O)c1c2cc(C)c(c1C)[C@H](CO)O)C)O InChI=1S/C28H32O6/c1-11-7-15-21(13(3)19(11)17(31)9-29)25(33)27(5)23(15)24-16-8-12(2)20(18(32)10-30)14(4)22(16)26(34)28(24,27)6/h7-8,17-18,23-24,29-32H,9-10H2,1-6H3/t17-,18-,23-,24+,27+,28-/m0/s1 464.22 BXGC0052447 pseudostellarin B C33H46N8O8 QFUNIUYCQLWNMO-BHUZBVAGSA-N CC[C@@H]([C@@H]1N=C(O)CN=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H]2CCCN2C(=O)[C@H]2N(C(=O)CN=C(CN=C(CN=C1O)O)O)CCC2)C InChI=1S/C33H46N8O8/c1-3-20(2)29-32(48)37-17-26(43)34-16-25(42)35-19-28(45)40-13-8-12-24(40)33(49)41-14-7-11-23(41)31(47)38-22(15-21-9-5-4-6-10-21)30(46)36-18-27(44)39-29/h4-6,9-10,20,22-24,29H,3,7-8,11-19H2,1-2H3,(H,34,43)(H,35,42)(H,36,46)(H,37,48)(H,38 682.34 10078303 BXGC0052448 n.a C17H18O3S2 BFKNZAFVZVGAKB-CYBMUJFWSA-N CC(CC(=O)OC[C@@H](C#Cc1ccc(s1)c1cccs1)O)C InChI=1S/C17H18O3S2/c1-12(2)10-17(19)20-11-13(18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,12-13,18H,10-11H2,1-2H3/t13-/m1/s1 334.07 BXGC0052449 4-Octen-3-ol, 2,2-dimethyl- C10H20O JDLUVPHVGCJDIH-BQYQJAHWSA-N CCC/C=C/C(C(C)(C)C)O InChI=1S/C10H20O/c1-5-6-7-8-9(11)10(2,3)4/h7-9,11H,5-6H2,1-4H3/b8-7+ (E)-2,2-dimethyloct-4-en-3-ol 156.15 5365109 BXGC0052450 n.a C24H32O6 VMRCJHDMRMZQBE-OFNKIYASSA-N O=C([C@H]1C(=O)CC[C@H](C1=O)O)CCCCCCCCCCc1ccc2c(c1)OCO2 InChI=1S/C24H32O6/c25-18(23-19(26)12-13-20(27)24(23)28)10-8-6-4-2-1-3-5-7-9-17-11-14-21-22(15-17)30-16-29-21/h11,14-15,20,23,27H,1-10,12-13,16H2/t20-,23+/m1/s1 416.22 BXGC0052451 n.a C17H16O5 TYIHPYDDANTUSP-UHFFFAOYSA-N COc1c2oc(=O)cc(c2cc2c1occ2)OCC=C(C)C InChI=1S/C17H16O5/c1-10(2)4-6-20-13-9-14(18)22-16-12(13)8-11-5-7-21-15(11)17(16)19-3/h4-5,7-9H,6H2,1-3H3 9-methoxy-5-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one 300.1 BXGC0052452 3-beta-D-Arabinopyranosyloxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium C20H18O11 XZUBZVMZVWFBNE-ULLKRIBWSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C20H18O11/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26)/p+1/t13-,17-,18+,20+/m1/s1 (2S,3S,4R,5R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol 436.1 101603499 BXGC0052453 n.a C23H28O9 GOKJJFDYRQXAQN-AHRNSYHRSA-N C/C=C(\C(=O)O[C@H]1/C(=C\CCC(=C)[C@@H]([C@@H]2[C@@H]([C@@H]1OC(=O)C)C(=C)C(=O)O2)O)/C(=O)OC)/C InChI=1S/C23H28O9/c1-7-11(2)21(26)31-18-15(23(28)29-6)10-8-9-12(3)17(25)19-16(13(4)22(27)32-19)20(18)30-14(5)24/h7,10,16-20,25H,3-4,8-9H2,1-2,5-6H3/b11-7-,15-10+/t16-,17-,18-,19-,20-/m0/s1 448.17 BXGC0052454 Baccharin C23H24O4 BJIVLGIZOMJQRT-GXDHUFHOSA-N O=C(Oc1ccc(cc1CC=C(C)C)/C=C/C(=O)O)CCc1ccccc1 InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+ (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid 364.17 9947201 50384946 CHEMBL511708 BXGC0052455 neglschisandrin E C22H26O6 BVMLGLOHSDNEJG-NEPJUHHUSA-N COc1c2c(C[C@@H](C)[C@H](Cc3c2c(OC)c2c(c3)OCO2)C)cc(c1OC)O InChI=1S/C22H26O6/c1-11-6-13-8-15(23)19(24-3)21(25-4)17(13)18-14(7-12(11)2)9-16-20(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1 386.17 102144622 BXGC0052456 hemeroside B C50H82O23 UHDCCGNMEBZKTO-ITZZONQSSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H] InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)13-25-23-6-5-21-11-22(12-31(55)49(21,4)24(23)8-9-48(25,32)3)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-44-38(61)33(56)26(54)18-64-44)42(35(58)29(15-52)68-47)71-46-39(62)36(59)34(57)28(14-51)6 1050.52 101101525 BXGC0052457 Procevine C27H43NO AIULLGYNXDNVAU-ZUFFWZSSSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H]([C@@H]3N(C2)C[C@@H](C)CC3)C)C1)C InChI=1S/C27H43NO/c1-17-4-9-25-18(2)22-7-8-24-21-6-5-19-14-20(29)10-12-26(19,3)23(21)11-13-27(22,24)16-28(25)15-17/h5,17-18,20-25,29H,4,6-16H2,1-3H3/t17-,18-,20-,21+,22+,23-,24-,25+,26-,27-/m0/s1 397.33 101981524 BXGC0052458 n.a C15H24O PPTXKCYXNDLKTQ-SEBNEYGDSA-N OC[C@@]1(C)[C@H]2C[C@@]3([C@@H]1CC[C@H]3C)CC=C2C InChI=1S/C15H24O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,11-13,16H,4-5,7-9H2,1-3H3/t11-,12+,13-,14+,15+/m1/s1 220.18 BXGC0052459 Tephrosin C23H22O7 AQBZCCQCDWNNJQ-AUSIDOKSSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1 410.14 114909 CHEMBL241806 BXGC0052460 Gibberellin A44 C20H26O5 KSBJAONOPKRVRR-LTTRRGSQSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CCC[C@]2(C)C(=O)OC3 InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17-,18+,19-,20-/m0/s1 346.18 443756 BXGC0052461 n.a C24H32O6 TVKPTWJPKVSGJB-IUZACKBSSA-N O=C[C@@]12CC[C@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17-,18+,19-,21-,22+,23+,24+/m1/s1 416.22 BXGC0052462 5-O-Methyl-11-O-Acetylalkannin C19H20O6 ZRTAPXYXXAPASQ-HNNXBMFYSA-N COc1ccc(c2c1C(=O)C=C(C2=O)[C@@H](OC(=O)C)CC=C(C)C)O InChI=1S/C19H20O6/c1-10(2)5-7-15(25-11(3)20)12-9-14(22)17-16(24-4)8-6-13(21)18(17)19(12)23/h5-6,8-9,15,21H,7H2,1-4H3/t15-/m0/s1 [(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate 344.13 46833121 CHEMBL1097732 BXGC0052463 Hellicoside C29H36O17 IKASMYQBXBUEQS-BPYXVNRNSA-N OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18?,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 656.2 6325338 BXGC0052464 Nerolidyl acetate C17H28O2 PRNJXUQTUSFYLV-QINSGFPZSA-N C=CC(OC(=O)C)(CC/C=C(\CCC=C(C)C)/C)C InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12- [(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate 264.21 5357157 BXGC0052465 Minecoside C25H30O13 LRHHPZILMPIMIY-GGKKSNITSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 538.17 12002015 CHEMBL2059079 BXGC0052466 Equisetrin C27H30O16 OJNIAAPQTVLMGK-UINLEYECSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(c(c4=O)O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-7-14-17(31)20(34)23(37)26(42-14)39-8-15-18(32)21(35)24(38)27(43-15)40-11-5-12(30)16-13(6-11)41-25(22(36)19(16)33)9-1-3-10(29)4-2-9/h1-6,14-15,17-18,20-21,23-24,26-32,34-38H,7-8H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/m1/s1 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 610.15 5317157 BXGC0052467 n.a C20H42O3 CGIHFIDULQUVJG-UAFMIMERSA-N OC[C@H]([C@@](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C)O InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3/t17-,18-,19-,20-/m1/s1 (2R,3R,7R,11R)-3,7,11,15-tetramethylhexadecane-1,2,3-triol 330.31 73416437 BXGC0052468 4,4-Dimethyl-2-cyclopenten-1-one C7H10O YVFVCSCZJJGBAK-UHFFFAOYSA-N O=C1C=CC(C1)(C)C InChI=1S/C7H10O/c1-7(2)4-3-6(8)5-7/h3-4H,5H2,1-2H3 4,4-dimethylcyclopent-2-en-1-one 110.07 140955 BXGC0052469 delta5-Tetrahydrocannabinol, (1S,3R,4R)- C21H30O2 WWYMYGIVLCKTBL-DJIMGWMZSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C[C@H](C)C=C1)(C)C InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-10,12-14,16-17,22H,5-8,11H2,1-4H3/t14-,16-,17-/m1/s1 (6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,9,10,10a-tetrahydrobenzo[c]chromen-1-ol 314.22 10313569 BXGC0052470 n.a C14H12O6 JIMDQSVIYNZSDI-AWEZNQCLSA-N COc1cc(O)c2c(c1)c1c(oc2=O)C(=O)C[C@]1(C)O InChI=1S/C14H12O6/c1-14(18)5-9(16)12-11(14)7-3-6(19-2)4-8(15)10(7)13(17)20-12/h3-4,15,18H,5H2,1-2H3/t14-/m0/s1 276.06 BXGC0052471 n.a C15H32 FONXOARHSFUBAN-OAHLLOKOSA-N C[C@@H](CCCC(C)C)CCCCC(C)C InChI=1S/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3/t15-/m1/s1 (6R)-2,6,11-trimethyldodecane 212.25 92177376 BXGC0052472 3beta-Hydroxycycloart-24-en-27-al C30H48O2 WQGJXPXTLGQILL-VGMYXFKYSA-N O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)/C InChI=1S/C30H48O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h8,18,21-25,32H,7,9-17,19H2,1-6H3/b20-8+/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 440.37 14314541 CHEMBL551129 BXGC0052473 Methyl 4-oxononanoate C10H18O3 IOSJUDSPZQHSKG-UHFFFAOYSA-N CCCCCC(=O)CCC(=O)OC InChI=1S/C10H18O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h3-8H2,1-2H3 methyl 4-oxononanoate 186.13 5319748 BXGC0052474 n.a C17H16O7 KPBUWUOWFRHOIU-SNVBAGLBSA-N COc1c(ccc(c1OC)O)[C@H]1COc2c(C1=O)c(O)cc(c2)O InChI=1S/C17H16O7/c1-22-16-9(3-4-11(19)17(16)23-2)10-7-24-13-6-8(18)5-12(20)14(13)15(10)21/h3-6,10,18-20H,7H2,1-2H3/t10-/m1/s1 332.09 BXGC0052475 (+)-Phenazocine C22H27NO ZQHYKVKNPWDQSL-XGRCMKMKSA-N Oc1ccc2c(c1)[C@@]1(C)CCN([C@@H](C2)[C@H]1C)CCc1ccccc1 InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m1/s1 321.21 3048356 CHEMBL94350 BXGC0052476 Bavachromanol C20H20O6 LWNWTHXMLBADRG-VMPITWQZSA-N Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc(c2c1OC(C)(C)C(C2)O)O InChI=1S/C20H20O6/c1-20(2)17(25)9-13-15(23)10-16(24)18(19(13)26-20)14(22)8-5-11-3-6-12(21)7-4-11/h3-8,10,17,21,23-25H,9H2,1-2H3/b8-5+ (E)-3-(4-hydroxyphenyl)-1-(3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)prop-2-en-1-one 356.13 6476087 BXGC0052477 sinigrin C10H17NO9S2.K QKFAFSGJTMHRRY-OCFLFPRFSA-M C=CC/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.[K+] InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1 potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate 358.03 23682211 BXGC0052478 n.a C22H30O6 SGFRFWVBCRSHNZ-GKRFIZMWSA-N CC1=C(CCC1)C(=O)O[C@@]12OC[C@@]3([C@@]2(C)C(=O)C[C@@]2([C@H]1O)[C@H](C)CC[C@]32O)C InChI=1S/C22H30O6/c1-12-6-5-7-14(12)16(24)28-22-17(25)20-10-15(23)19(22,4)18(3,11-27-22)21(20,26)9-8-13(20)2/h13,17,25-26H,5-11H2,1-4H3/t13-,17-,18-,19-,20+,21+,22+/m1/s1 390.2 BXGC0052479 neojiangyouaconitine C33H47NO9 WXQMJWAPTHUPHW-WNDRHIBVSA-N COC[C@]12CC[C@@H](C34[C@@H]2[C@@H](OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC)OC InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)14-13-20(39-3)32-19-15-31(37)27(43-29(36)18-11-9-8-10-12-18)21(19)33(42-6,26(35)28(31)41-5)22(25(32)34)23(40-4)24(30)32/h8-12,19-28,35,37H,7,13-17H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32?,33-/m1 601.33 78358553 BXGC0052480 5'-(3-Buten-1-Ynyl)-2,2'-Bithiophene C12H8S2 GWAIEOFEEWQORO-UHFFFAOYSA-N C=CC#Cc1ccc(s1)c1cccs1 InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2 2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene 216.01 70813 CHEMBL2252901 BXGC0052481 Ethyl-m-digallate C16H14O9 NWBKRKSLGGHRGD-UHFFFAOYSA-N CCOC(=O)c1ccc(c(c1O)OC(=O)c1cc(O)c(c(c1)O)O)O InChI=1S/C16H14O9/c1-2-24-16(23)8-3-4-9(17)14(12(8)20)25-15(22)7-5-10(18)13(21)11(19)6-7/h3-6,17-21H,2H2,1H3 ethyl 2,4-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxybenzoate 350.06 5317255 BXGC0052482 n.a C53H84O25 HCHBHKSHTTXUJW-KNPIUDGBSA-N OC[C@@]1(O)CO[C@@H]([C@H]1O)O[C@@H]1[C@H](O)CO[C@@H]([C@H]1O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)OC(=O)[C@@]12CCC(C[C@@H]2C2=CC[C@@H]3[C@@]([C@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@@]3(C)C[C@H]([C@H]([C@@]1(CO)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O InChI=1S/C53H84O25/c1-22-37(75-41-36(65)38(26(58)18-71-41)76-44-39(66)51(69,19-55)21-72-44)33(62)35(64)42(73-22)78-46(68)52-13-12-47(2,3)14-24(52)23-8-9-28-48(4)15-25(57)40(77-43-34(63)32(61)31(60)27(17-54)74-43)53(20-56,45(67)70-7)29(48)10-11-49(28,5)50( 1120.53 BXGC0052483 19-oxodesacetylcinobufagin C24H30O6 JNBBHUNHDKWCIR-DFJCLZAPSA-N O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)O InChI=1S/C24H30O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11-12,14-17,19-21,26,28H,3-4,6-10H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1 414.2 11144140 BXGC0052484 n.a C27H30O16 WBUYXWBGDDXLJL-XHYOFSJDSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(c(c2)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O16/c28-6-16-20(33)22(35)24(37)26(42-16)40-10-4-13(31)18-15(5-10)39-8-11(19(18)32)9-1-2-12(30)14(3-9)41-27-25(38)23(36)21(34)17(7-29)43-27/h1-5,8,16-17,20-31,33-38H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27+/m1/s1 5-hydroxy-3-[4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 610.15 99653118 BXGC0052485 Oridonin C20H28O6 SDHTXBWLVGWJFT-BAFGBBEMSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20-/m0/s1 364.19 15923208 CHEMBL454570 BXGC0052486 senegasaponin b C69H102O31 FVWWKTQCICTOAX-LNELGMOQSA-N COc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@H](C)O[C@H](C(C1O)O[C@@H]1OC(C)[C@@H](C(C1O)O)O[C@@H]1OCC(C(C1O)O)O[C@H]1O[C@H](CO)[C@H](C(C1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CCC4[C@@]3(C)CCC3[C@]4(C)CC(C([C@@]3(C)C(=O)O)O[C@@H]3OC(CO)C([C@@H]([C@H]3O)O)O)O)[C@H]2CC(CC1)(C)C InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99- (4S,6aR,6bR,8aS,12aR,14bR)-8a-[(2S,5R,6S)-3-[(2S,5R)-5-[(2S)-3,4-dihydroxy-5-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-y 1426.64 44202127 BXGC0052487 3beta-[4-O-(beta-D-Glucopyranosyl)-3-O-methyl-2,6-dideoxy-beta-D-lyxo-hexopyranosyloxy]-14-hydroxy-16beta-acetoxy-5alpha,14beta-carda-20(22)-enolide C38H58O14 ITYAEKHTQKSNBZ-HGRKOBHRSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21+,22+,23+,24 [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclo 738.38 102484066 BXGC0052488 Conamine C22H36N2 MDZRHDNUSKCTSP-UHFFFAOYSA-N NC1CCC2(C(=CCC3C2CCC24C3CCC4C(N(C2)C)C)C1)C InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23)8-10-21(15,2)19(17)9-11-22(18,20)13-24(14)3/h4,14,16-20H,5-13,23H2,1-3H3 328.29 5317060 BXGC0052489 PASAKBUMIN B C20H24O10 MOCOVNGOINOTNW-NURDAXFGSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@](O)(OC4)[C@@H]([C@@]13CO1)O)O)O)C)O InChI=1S/C20H24O10/c1-7-3-9(21)11(22)16(2)8(7)4-10-17-5-29-19(26,14(16)17)15(25)18(6-28-18)20(17,27)12(23)13(24)30-10/h3,8,10-12,14-15,22-23,25-27H,4-6H2,1-2H3/t8-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1 424.14 13936703 BXGC0052490 n.a C25H35NO2 HYHMLCRZYUVWEE-STXUARTDSA-N CC(=O)N1[C@H]2C[C@H]3[C@]([C@H]2c2c1cccc2)(C)[C@@]1(C)CC[C@H](C([C@@H]1CC3)(C)C)O InChI=1S/C25H35NO2/c1-15(27)26-18-9-7-6-8-17(18)22-19(26)14-16-10-11-20-23(2,3)21(28)12-13-24(20,4)25(16,22)5/h6-9,16,19-22,28H,10-14H2,1-5H3/t16-,19-,20-,21+,22-,24-,25-/m0/s1 381.27 BXGC0052491 n.a C37H44O13 GXKFNMIKBKSMLQ-UPAQOOKSSA-N CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H]4[C@H](O)CO[C@@]4(O[C@@]3(O)[C@@H](C[C@H]2C([C@@H]1O)(C)C)OC(=O)C)C InChI=1S/C37H44O13/c1-19(38)46-25-17-24-34(3,4)30(41)28(47-20(2)39)31(49-33(43)22-15-11-8-12-16-22)35(24,5)29-27(48-32(42)21-13-9-7-10-14-21)26-23(40)18-45-36(26,6)50-37(25,29)44/h7-16,23-31,40-41,44H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+ 696.28 10963538 BXGC0052492 Phthalide C8H6O2 WNZQDUSMALZDQF-UHFFFAOYSA-N O=C1OCc2c1cccc2 InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2 3H-2-benzofuran-1-one 134.04 6885 CHEMBL2391738 BXGC0052493 n.a C33H40O7 NMTNFTPLDSEWKL-FZKGCNOOSA-N CC(=O)O[C@]12C[C@@H]([C@@H]([C@@H]1/C=C(\CC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)/COC(=O)C)OC(=O)/C=C/c1ccccc1)C InChI=1S/C33H40O7/c1-20-16-27-26(32(27,5)6)14-12-25(19-38-22(3)34)17-28-30(21(2)18-33(28,31(20)37)40-23(4)35)39-29(36)15-13-24-10-8-7-9-11-24/h7-11,13,15-17,21,26-28,30H,12,14,18-19H2,1-6H3/b15-13+,20-16+,25-17+/t21-,26-,27+,28-,30-,33+/m0/s1 548.28 44241674 CHEMBL538198 BXGC0052494 Smilaside L C42H46O20 FFNAFGRRWKNBNB-YQBNPHMWSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H46O20/c1-54-28-16-22(4-10-25(28)44)7-13-33(47)57-20-32-37(51)40(60-35(49)15-9-24-6-12-27(46)30(18-24)56-3)42(61-32,62-41-39(53)38(52)36(50)31(19-43)59-41)21-58-34(48)14-8-23-5-11-26(45)29(17-23)55-2/h4-18,31-32,36-41,43-46,50-53H,19-21H2,1-3H [(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphen 870.26 24862701 BXGC0052495 n.a C21H28O7 WCFAWYWPPQWKFT-IERDGZPVSA-N OCC([C@H]([C@@H](c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)OC)CO)CO InChI=1S/C21H28O7/c1-26-18-7-5-14(9-20(18)28-3)21(16(12-24)15(10-22)11-23)13-4-6-17(25)19(8-13)27-2/h4-9,15-16,21-25H,10-12H2,1-3H3/t16-,21+/m1/s1 (2S)-2-[(S)-(3,4-dimethoxyphenyl)-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butane-1,4-diol 392.18 56649324 BXGC0052496 2-Phenylethyl vicianoside C19H28O10 ZRGXCWYRIBRSQA-UUOPEYFDSA-N O[C@H]1[C@H](OCCc2ccccc2)O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1 (2R,3R,4S,5S,6R)-2-(2-phenylethoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 416.17 101714791 BXGC0052497 Aloperine C15H24N2 SKOLRLSBMUGVOY-LXTVHRRPSA-N C1CC[C@H]2N(C1)C[C@@H]1C[C@H]2C=C2[C@H]1NCCC2 InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14-,15-/m1/s1 232.19 10752071 BXGC0052498 javanicolide C C26H36O11 HGWAIHIPTWRNHL-QFWHAJIVSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)C[C@@H](O)[C@H]([C@H]2C)O InChI=1S/C26H36O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,11-14,16-21,27,29-31H,7-9H2,1-5H3/t11-,12-,13+,14+,16-,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 524.23 11214625 CHEMBL443898 BXGC0052499 3-Chloro-1-heptene C7H13Cl LDPWDXLYZCXUCU-UHFFFAOYSA-N CCCCC(C=C)Cl InChI=1S/C7H13Cl/c1-3-5-6-7(8)4-2/h4,7H,2-3,5-6H2,1H3 3-chlorohept-1-ene 132.07 534251 BXGC0052500 n.a C15H22O3 GUYBBBOEAXZEII-FVWHFSBDSA-N C[C@@H]([C@H]1C[C@H](O)C(=CC1=O)C)CC/C=C(/C=O)\C InChI=1S/C15H22O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7,9,11,13-14,17H,4,6,8H2,1-3H3/b10-5+/t11-,13-,14+/m1/s1 250.16 BXGC0052501 Isopropyl cinnamate C12H14O2 RGACABDFLVLVCT-CMDGGOBGSA-N CC(OC(=O)/C=C/c1ccccc1)C InChI=1S/C12H14O2/c1-10(2)14-12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+ propan-2-yl (E)-3-phenylprop-2-enoate 190.1 5273464 CHEMBL2252107 BXGC0052502 n.a C15H23Br2Cl ZLKDKQRNGQWCDI-MXYBEHONSA-N C=C1CC[C@@H](C([C@@]21CC[C@@]([C@@H](C2)Cl)(C)Br)(C)C)Br InChI=1S/C15H23Br2Cl/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4,17)12(18)9-15/h11-12H,1,5-9H2,2-4H3/t11-,12+,14+,15-/m0/s1 395.99 BXGC0052503 (+)-N-Methylephedrine C11H17NO FMCGSUUBYTWNDP-MWLCHTKSSA-N O[C@H]([C@H](N(C)C)C)c1ccccc1 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m1/s1 (1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol 179.13 102023 BXGC0052504 n.a C15H20O3 PDEJECFRCJOMEN-XJFMPJLASA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@H]2[C@H](C/C(=C/CC1)/C)O InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13+,14-/m0/s1 248.14 BXGC0052505 feigrisolide D C22H38O7 LCVDIZRTXONOQH-PVVXXXPESA-N CC[C@H](C[C@@H]1CC[C@@H](O)[C@@H](C)C(=O)O[C@H](C[C@@H]2O[C@H]([C@@H](C(=O)O1)C)CC2)CC)O InChI=1S/C22H38O7/c1-5-15(23)11-17-7-9-19(24)13(3)21(25)28-16(6-2)12-18-8-10-20(27-18)14(4)22(26)29-17/h13-20,23-24H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20+/m1/s1 (1R,3S,6R,7R,10S,13S,14S)-3-ethyl-7-hydroxy-10-[(2R)-2-hydroxybutyl]-6,13-dimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-5,12-dione 414.26 10693132 BXGC0052506 n.a C42H48O13 IDZBMHPXAGXGNB-FIBDDHNQSA-N O=C(O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C)C=Cc1ccccc1 InChI=1S/C42H48O13/c1-23-29(53-32(46)19-18-27-14-10-8-11-15-27)21-41(39(5,6)49)33(23)34(47)36(54-38(48)28-16-12-9-13-17-28)40(7)30(51-24(2)43)20-31-42(22-50-31,55-26(4)45)35(40)37(41)52-25(3)44/h8-19,29-31,34-37,47,49H,20-22H2,1-7H3/t29-,30-,31+,34+,35-,3 760.31 BXGC0052507 (2R,2'R)-2alpha-(3,4-Dihydroxyphenyl)-2'alpha-(3,4,5-trihydroxyphenyl)-3'alpha-(galloyloxy)-4alpha,8'-bichroman-3beta,5,5',7,7'-pentol C37H30O17 BUOLDWJIICQRBU-HHBLKQBMSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30+,33+,34-,35-/m1/s1 [(2R,3R)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 746.15 11563963 BXGC0052508 Arvensoside A C48H78O18 MHCDFIFLMYBWIV-PLLMSDPHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-40-36(58)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-37(59)38(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-hept 942.52 441904 BXGC0052509 n.a C32H46O6 ICQXAWWCHFUYMW-NRQJDKTFSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@@H]1C[C@H](O[C@H]1O)[C@@H]1OC1(C)C)(C)C=CC(=O)C2(C)C InChI=1S/C32H46O6/c1-17(33)36-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(37-27(18)35)26-29(4,5)38-26/h10,12,14,18-20,22-23,25-27,35H,9,11,13,15-16H2,1-8H3/t18-,19-,20-,22+,23-,25+,26-,27+,30-,31+,32-/m0/s1 526.33 BXGC0052510 prostratin C22H30O6 BOJKFRKNLSCGHY-UMJKPZNRSA-N OCC1=C[C@H]2C3C(C3(C)C)(OC(=O)C)CC(C2(C2[C@@](C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12?,15-,16?,17?,20+,21?,22?/m0/s1 390.2 360836 BXGC0052511 3beta-[6-O-(beta-D-Glucopyranosyl)-beta-D-glucopyranosyloxy]-12alpha,16beta-dihydroxy-5alpha-cycloartane-24-one C42H70O14 PAPPQHPMLOZLCJ-RINLFHFOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]45[C@H](C3(C)C)CC[C@@H]3[C@@]5(C4)C[C@H](O)[C@]4([C@@]3(C)C[C@@H]([C@@H]4[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C42H70O14/c1-19(2)21(44)9-8-20(3)29-22(45)14-39(6)26-11-10-25-38(4,5)28(12-13-41(25)18-42(26,41)15-27(46)40(29,39)7)56-37-35(52)33(50)31(48)24(55-37)17-53-36-34(51)32(49)30(47)23(16-43)54-36/h19-20,22-37,43,45-52H,8-18H2,1-7H3/t20-,22+,23-,24-,25 798.48 46848857 CHEMBL1163140 BXGC0052512 n.a C32H52O5 JHOQURXVYYDMNQ-MITQZUOSSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1C[C@@H](O)C(=C2)C(=O)C)C)OC(=O)C[C@@H](C(C)C)O)C)C InChI=1S/C32H52O5/c1-9-29(5)12-10-13-30(6)24(29)11-14-31(7)25-15-23(35)21(20(4)33)18-32(25,8)27(17-26(30)31)37-28(36)16-22(34)19(2)3/h18-19,22-27,34-35H,9-17H2,1-8H3/t22-,23+,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1 516.38 BXGC0052513 telekin C15H20O3 LIDPBIULZNRIJE-QHSBEEBCSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@]1([C@](C2)(C)CCCC1=C)O InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3/t11-,12-,14-,15-/m1/s1 (3aR,4aR,8aR,9aR)-4a-hydroxy-8a-methyl-3,5-dimethylidene-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one 248.14 12443309 CHEMBL406233 BXGC0052514 n.a C17H17NO4 VATOSFCFMOPAHX-BPAYBPMLSA-N Oc1ccc(cc1)/C=C\C(=NC[C@H](c1ccc(cc1)O)O)O InChI=1S/C17H17NO4/c19-14-6-1-12(2-7-14)3-10-17(22)18-11-16(21)13-4-8-15(20)9-5-13/h1-10,16,19-21H,11H2,(H,18,22)/b10-3-/t16-/m1/s1 299.12 BXGC0052515 cis-Dehydrocrotonin C19H22O4 PHTWCRQCDPNVLQ-PITHAFQJSA-N O=C1C=C(C)[C@@H]2[C@H](C1)[C@@]1(C[C@@H](OC1=O)c1cocc1)[C@@H](CC2)C InChI=1S/C19H22O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-7,10,12,15-17H,3-4,8-9H2,1-2H3/t12-,15-,16+,17-,19-/m1/s1 (4aS,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione 314.15 101616216 BXGC0052516 Pulcherrimin F C29H34O8 LOULYRQGQVJALI-IJCRQOICSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@@H]1OC(=O)c1ccccc1)(O)[C@](C)(CCC2)C(=O)O)C InChI=1S/C29H34O8/c1-16-19-11-14-35-21(19)15-20-22(16)23(36-17(2)30)24(37-25(31)18-9-6-5-7-10-18)29(34)27(20,3)12-8-13-28(29,4)26(32)33/h5-7,9-11,14,16,20,22-24,34H,8,12-13,15H2,1-4H3,(H,32,33)/t16-,20-,22-,23+,24+,27+,28+,29-/m0/s1 (4S,4aS,5R,6R,6aS,7R,11aS,11bR)-6-acetyloxy-5-benzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 510.23 11375664 BXGC0052517 n.a C19H28O SOJWLJKPIIODOH-OTWHNJEPSA-N CC(c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@]1(C)O)C InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18+,19-/m0/s1 (1S,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol 272.21 26183495 BXGC0052518 Ethyl 2,3-dibromoprop-2-enoate C5H6Br2O2 RCZNRJVVXOOAHG-ARJAWSKDSA-N CCOC(=O)/C(=C/Br)/Br InChI=1S/C5H6Br2O2/c1-2-9-5(8)4(7)3-6/h3H,2H2,1H3/b4-3- ethyl (Z)-2,3-dibromoprop-2-enoate 255.87 6380781 BXGC0052519 Licarine B C20H20O4 DMMQXURQRMNSBM-YZAYTREXSA-N C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc2c(c1)OCO2 InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m1/s1 5-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole 324.14 6441061 50303148 CHEMBL259386 BXGC0052520 Scheffursoside F C48H78O19 WYQVAPGDARQUBT-VELJHDPYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymet 958.51 101675278 BXGC0052521 beta-Cyclocitral C10H16O MOQGCGNUWBPGTQ-IIYFYTTLSA-N O=[13CH][13C]1=[13C]([13CH3])[13CH2][13CH2][13CH2][13C]1([13CH3])[13CH3] InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1 2,6,6-tri(methyl)cyclohexene-1-carbaldehyde 152.12 11228964 BXGC0052522 n.a C35H34O16 GCYWUSCEIDQNSA-LQHHGYOMSA-O Oc1ccc(cc1)c1[o+]c2cc(O)cc3c2c(c1)C(=C(O3)c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C35H34O16/c1-13-26(40)28(42)30(44)34(47-13)46-12-24-27(41)29(43)31(45)35(50-24)51-33-18-11-21(14-2-5-16(36)6-3-14)48-22-9-17(37)10-23(25(18)22)49-32(33)15-4-7-19(38)20(39)8-15/h2-11,13,24,26-31,34-35,40-45H,12H2,1H3,(H3-,36,37,38,39)/p+1/t13-,24- 712.2 BXGC0052523 (1R,5R,6S,7R,8S,10R)-8-Hydroxy-4-Oxopseudoguai-2(3),11-(13)-Dien-12,6-Olide C15H18O4 AOWQDAQVNAATGF-GSNHZRAGSA-N O[C@H]1C[C@@H](C)[C@H]2[C@@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(C)C(=O)C=C2 InChI=1S/C15H18O4/c1-7-6-10(16)12-8(2)14(18)19-13(12)15(3)9(7)4-5-11(15)17/h4-5,7,9-10,12-13,16H,2,6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1 (3aR,4S,6R,6aR,9aR,9bS)-4-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione 262.12 54671714 CHEMBL1911128 BXGC0052524 Phyllostachysin A C20H26O6 YCJQKTJYPZVQBL-NOTDVDNISA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)C(=O)[C@H]2[C@@]3([C@@H]1O)CCCC2(C)C)O InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,16-,18+,19-,20-/m0/s1 362.17 44445778 CHEMBL250051 BXGC0052525 3beta-(3,5-Dihydroxy-trans-cinnamoyloxy)oleana-12-ene-11-one C39H54O5 JSKHKBZBSJRPBG-RZBNEHSBSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)/C=C/c1cc(O)cc(c1)O InChI=1S/C39H54O5/c1-34(2)15-16-36(5)17-18-38(7)27(28(36)23-34)22-29(42)33-37(6)13-12-31(35(3,4)30(37)11-14-39(33,38)8)44-32(43)10-9-24-19-25(40)21-26(41)20-24/h9-10,19-22,28,30-31,33,40-41H,11-18,23H2,1-8H3/b10-9+/t28-,30-,31-,33+,36+,37-,38+,39+/m0/s1 [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate 602.4 102473745 BXGC0052526 n.a C53H76O17 ZJWOQTDHUGTWRL-ZYGSDHGCSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CCC(=O)[C@@H]3C[C@H]([C@@]3(C)C(=O)CC[C@@]3(O)[C@@H](OC(=O)C)C)OC(=O)/C=C/c3ccccc3)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C53H76O17/c1-29-48(58)39(60-8)26-46(63-29)69-50-31(3)65-47(28-41(50)62-10)70-49-30(2)64-45(27-40(49)61-9)67-36-20-22-51(6)35(24-36)17-18-38(55)37(51)25-43(68-44(57)19-16-34-14-12-11-13-15-34)52(7)42(56)21-23-53(52,59)32(4)66-33(5)54/h11-17,19,29- 984.51 BXGC0052527 (+)-Pachysamine B C29H50N2O AMPGFGUJCWGBEW-BXEZMNAOSA-N CC(=CC(=O)N([C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)C)C InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,28-,29+/m0/s1 N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide 442.39 12313879 50412077 CHEMBL464782 BXGC0052528 n.a C16H12Cl2O5 ADQHQQIXFSDQTR-UHFFFAOYSA-N COc1cc2OC(=O)c3c(Oc2c(c1Cl)C)cc(c(c3C)Cl)O InChI=1S/C16H12Cl2O5/c1-6-12-9(4-8(19)13(6)17)22-15-7(2)14(18)10(21-3)5-11(15)23-16(12)20/h4-5,19H,1-3H3 354.01 BXGC0052529 6,8-Dihydroxy-7-methoxyxanthone C14H10O5 PVNLFOMDIZUYGA-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c1c(o2)cccc1 InChI=1S/C14H10O5/c1-18-14-8(15)6-10-11(13(14)17)12(16)7-4-2-3-5-9(7)19-10/h2-6,15,17H,1H3 1,3-dihydroxy-2-methoxyxanthen-9-one 258.05 5316798 CHEMBL3093489 BXGC0052530 n.a C27H22O19 NXNXSPPXUHVUAL-LNBIJUBGSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OO[C@@H]1[C@H]([C@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C27H22O19/c28-9-1-6(2-10(29)16(9)32)24(39)44-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)46-45-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27-/m1/s1 650.08 BXGC0052531 dehydromiltirone C19H20O2 FQRLDPKLRMEKLQ-UHFFFAOYSA-N CC(C1=Cc2ccc3c(c2C(=O)C1=O)C=CCC3(C)C)C InChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione 280.15 3082765 BXGC0052532 n.a C22H29NO3 RPOYGOULCHMVBB-SXUMYRMPSA-N CC(CN=C(/C=C\C=C\CCCC/C=C\c1ccc2c(c1)OCO2)O)C InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)/b8-6+,11-9-,12-10- 355.21 BXGC0052533 n.a C34H54O7 HBTGJJXCZRLXJW-AMMUYZAFSA-N CC[C@@H]([C@H](/C=C/C(=O)[C@@H]([C@@H]([C@@H]([C@H]1OC(=O)/C(=C\C(=C\[C@H](C)[C@H]([C@@H](C/C(=C/C=C/[C@@H]1OC)/C)C)O)\C)/C)C)O)C)C)O InChI=1S/C34H54O7/c1-11-28(35)22(4)15-16-29(36)26(8)32(38)27(9)33-30(40-10)14-12-13-20(2)17-23(5)31(37)24(6)18-21(3)19-25(7)34(39)41-33/h12-16,18-19,22-24,26-28,30-33,35,37-38H,11,17H2,1-10H3/b14-12+,16-15+,20-13+,21-18+,25-19-/t22-,23+,24-,26-,27-,28-,30 574.39 BXGC0052534 Ethyl 2-(2-bromo-5-(1-(4-(1,3-dioxoisoindolin-2-yl)butyl)-2-phenyl-1H-indole-6-car-bonyl)thiophen-3-yl)acetate C35H29BrN2O5S LQFUMPPRLKBXGE-UHFFFAOYSA-N CCOC(=O)Cc1cc(sc1Br)C(=O)c1ccc2c(c1)n(CCCCN1C(=O)c3c(C1=O)cccc3)c(c2)c1ccccc1 InChI=1S/C35H29BrN2O5S/c1-2-43-31(39)21-25-20-30(44-33(25)36)32(40)24-15-14-23-18-28(22-10-4-3-5-11-22)37(29(23)19-24)16-8-9-17-38-34(41)26-12-6-7-13-27(26)35(38)42/h3-7,10-15,18-20H,2,8-9,16-17,21H2,1H3 ethyl 2-[2-bromo-5-[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-phenylindole-6-carbonyl]thiophen-3-yl]acetate 668.1 67502223 BXGC0052535 Piperlactam S C17H13NO4 LHSDJNRAZBFFLF-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3n(c2=O)OC InChI=1S/C17H13NO4/c1-21-16-13(19)8-11-14-12(18(22-2)17(11)20)7-9-5-3-4-6-10(9)15(14)16/h3-8,19H,1-2H3 295.08 622222 CHEMBL497039 BXGC0052536 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-YLFCFFPRSA-N O[C@@H]([C@@H]1N(C)C(=O)[C@@H]([C@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16+,17+/m0/s1 (3R,4S,5R)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 10149518 CHEMBL520130 BXGC0052537 Saikosaponin U C59H96O29 MAUQASIQXOAFNK-OCIZSISOSA-N OCC(C(C(CO[C@@H]1O[C@H](COC(=O)[C@@]2(C)CC[C@]3(C(=C4C=CC5[C@@]([C@@]4(C[C@@H]3O)C)(C)CCC3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)O)C2)CO)[C@H] InChI=1S/C59H96O29/c1-24-36(68)47(87-52-48(43(75)39(71)30(19-62)84-52)88-50-45(77)41(73)38(70)29(18-61)83-50)46(78)51(82-24)86-35-10-11-55(3)32(56(35,4)22-63)9-12-57(5)33(55)8-7-25-26-15-54(2,13-14-59(26,23-64)34(67)16-58(25,57)6)53(79)81-21-31-40(72)42(7 [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(2,3,4,5-tetrahydroxypentoxy)oxan-2-yl]methyl (2S,4aS,5S,6aS,6bR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy 1268.6 11968917 BXGC0052538 monoethyl malonate C5H8O4 HGINADPHJQTSKN-UHFFFAOYSA-N CCOC(=O)CC(=O)O InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) 3-ethoxy-3-oxopropanoic acid 132.04 70615 BXGC0052539 Delphinine C33H45NO9 REVYTWNGZDPRKE-UWZYQZSNSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1 599.31 441726 BXGC0052540 3-N-butyl-4,5-dihydrophthalide C12H16O2 ZPIKVDODKLJKIN-NSHDSACASA-N CCCC[C@@H]1OC(=O)C2=C1CCC=C2 InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1 (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one 192.12 3085257 BXGC0052541 n.a C20H20O6 SVMUHLDNXDJLEN-ZGRWHYIRSA-N Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc2c(c1O)C[C@H](C(O2)(C)C)O InChI=1S/C20H20O6/c1-20(2)17(24)9-13-16(26-20)10-15(23)18(19(13)25)14(22)8-5-11-3-6-12(21)7-4-11/h3-8,10,17,21,23-25H,9H2,1-2H3/b8-5+/t17-/m1/s1 356.13 BXGC0052542 Rheediaxanthone A C23H20O6 GSAPUFLPLOSGII-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(o2)c(O)c2c(c1)C=CC(O2)(C)C InChI=1S/C23H20O6/c1-22(2)8-6-12-15(28-22)10-14(24)16-17(25)13-9-11-5-7-23(3,4)29-19(11)18(26)21(13)27-20(12)16/h5-10,24,26H,1-4H3 392.13 102060338 BXGC0052543 maesanin C22H34O4 WVHQJXPRVZBEFP-SREVYHEPSA-N CCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h6-7,17,24H,3-5,8-16H2,1-2H3/b7-6- 2-hydroxy-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione 362.25 5384838 BXGC0052544 formosadimer C C48H70O5 RAHJZMSYESKORP-QAIXCKTQSA-N CCCCOCCO[C@H]1c2cc(C(C)C)c(cc2[C@@]2([C@@H]([C@H]1Oc1cc3c(cc1C(C)C)C=C[C@@H]1[C@]3(C)CCCC1(C)C)C(C)(C)CCC2)C)OC(=O)C InChI=1S/C48H70O5/c1-13-14-23-50-24-25-51-42-36-27-35(31(4)5)39(52-32(6)49)29-38(36)48(12)22-16-20-46(9,10)44(48)43(42)53-40-28-37-33(26-34(40)30(2)3)17-18-41-45(7,8)19-15-21-47(37,41)11/h17-18,26-31,41-44H,13-16,19-25H2,1-12H3/t41-,42-,43-,44-,47+,48+/m0 [(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate 726.52 11686328 BXGC0052545 n.a C53H88O22 UGIKZMWOSDBHLC-RGMGJBQYSA-N OC[C@H]1O[C@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@]2([C@@H]3CC[C@H]3[C@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@@H]3O)O)O)[C@H]([C@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C=O)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C53H88O22/c1-24(2)9-8-15-52(7,75-47-43(67)39(63)37(61)30(72-47)22-69-45-41(65)34(58)27(57)21-68-45)26-12-16-50(5)25(26)10-11-32-51(50,6)17-13-31-49(3,4)33(14-18-53(31,32)23-56)73-48-44(40(64)36(60)29(20-55)71-48)74-46-42(66)38(62)35(59)28(19-54)7 1076.58 BXGC0052546 n.a C13H10O ZJMXHGIVVFPAJY-OLZOCXBDSA-N CC#CC#CC#CC=C[C@@H]1O[C@@H]1C=C InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/t12-,13+/m1/s1 182.07 BXGC0052547 n.a C37H60O11 FRLGNHGNKSPOGU-ZXQUZLTDSA-N CC(=O)O[C@H]1[C@H](O)[C@@H]([C@@]2([C@]1(C)[C@H]1CC[C@@H]3[C@@]4([C@]1(C4)C[C@H]2O)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)[C@]1(C)CC[C@H](O1)C(O)(C)C InChI=1S/C37H60O11/c1-18(38)46-29-27(43)28(33(6)13-11-24(48-33)32(4,5)44)35(8)22(40)15-37-17-36(37)14-12-23(47-30-26(42)25(41)19(39)16-45-30)31(2,3)20(36)9-10-21(37)34(29,35)7/h19-30,39-44H,9-17H2,1-8H3/t19-,20+,21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,33+ 680.41 BXGC0052548 Dimethylmatairesinol C22H26O6 SNAOLIMFHAAIER-IRXDYDNUSA-N COc1ccc(cc1OC)C[C@@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)OC InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8,11-12,16-17H,9-10,13H2,1-4H3/t16-,17-/m0/s1 (3S,4R)-3,4-bis[(3,4-dimethoxyphenyl)methyl]oxolan-2-one 386.17 10894352 BXGC0052549 Julibroside J2 C95H150O46 UWASVNBOHSWRJM-AKNLGVRQSA-N OC[C@H]1O[C@@H](OC(=O)C23CC(OC(=O)/C(=C\CCC(O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CCC(C=C)(O)C)/CO)(C=C)C)/CO)C(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O) InChI=1S/C95H150O46/c1-14-90(9,123)24-16-18-42(32-97)78(121)135-72-39(3)128-84(70(118)65(72)113)141-91(10,15-2)25-17-19-41(31-96)77(120)133-55-30-95(87(122)140-86-76(64(112)59(107)48(34-99)131-86)139-83-71(119)74(137-82-69(117)62(110)58(106)47(33-98)129-8 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[(2Z)-6-[ 2026.94 11968658 BXGC0052550 Schisanhenol C23H30O6 FYSHYFPJBONYCQ-CHWSQXEVSA-N COc1cc2C[C@@H](C)[C@H](C)Cc3c(c2c(c1OC)O)c(OC)c(c(c3)OC)OC InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13-/m1/s1 402.2 6713072 BXGC0052551 2-phenethyl-5-[[(5S,8S)-5,7,8-trihydroxy-4-oxo-2-phenethyl-5,6,7,8-tetrahydrochromen-6-yl]oxy]-8-[[(6S,7R)-6,7,8-trihydroxy-4-oxo-2-phenethyl-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one C51H46O14 NFSYVFWMPSJRPR-ZGSNPGDPSA-N OC1C(Oc2ccc(c3c2c(=O)cc(o3)CCc2ccccc2)OC2[C@@H](O)[C@@H](O)C(c3c2c(=O)cc(o3)CCc2ccccc2)O)[C@@H](O)c2c([C@H]1O)oc(cc2=O)CCc1ccccc1 InChI=1S/C51H46O14/c52-33-24-30(19-16-27-10-4-1-5-11-27)61-47-37(65-50-40-35(54)26-32(21-18-29-14-8-3-9-15-29)63-49(40)43(57)42(56)44(50)58)23-22-36(38(33)47)64-51-41(55)39-34(53)25-31(62-48(39)45(59)46(51)60)20-17-28-12-6-2-7-13-28/h1-15,22-26,41-46,50-5 2-(2-phenylethyl)-5-[[(5S,8S)-5,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-6-yl]oxy]-8-[[(6S,7R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one 882.29 5316901 BXGC0052552 Marchantin D C28H24O6 NJNMMLUSUMUVMX-UHFFFAOYSA-N OC1Cc2cccc(c2)Oc2c(cccc2O)CCc2ccc(Oc3cc1cc(c3O)O)cc2 InChI=1S/C28H24O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,24,29-32H,7,10,14H2 456.16 5319273 BXGC0052553 2-(3,4-Dihydroxyphenyl)Ethanol 1-O-[Beta-D-Apiofuranosyl-(1-6)-Beta-D-Glucopyranoside] C19H28O12 LBHKVQMODMELAS-OTCFHACESA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C19H28O12/c20-7-19(27)8-30-18(16(19)26)29-6-12-13(23)14(24)15(25)17(31-12)28-4-3-9-1-2-10(21)11(22)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]oxane-3,4,5-triol 448.16 11503277 CHEMBL376387 BXGC0052554 n.a C27H40O4 VFXHAOMUEJFFNI-FGHSIIPISA-N COC(=O)/C=C/[C@@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C InChI=1S/C27H40O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h6-7,11,17,20-24H,8-10,12-16H2,1-5H3/b11-6+/t17-,20-,21+,22-,23+,24-,26-,27+/m0/s1 428.29 BXGC0052555 1-hydroxyacoronene C15H22O3 PUPNOMJEHZIMFF-TUKIKUTGSA-N CC1=CC[C@]2(CC1=O)[C@@H](C)CC(=O)[C@]2(O)C(C)C InChI=1S/C15H22O3/c1-9(2)15(18)13(17)7-11(4)14(15)6-5-10(3)12(16)8-14/h5,9,11,18H,6-8H2,1-4H3/t11-,14-,15+/m0/s1 (1S,4S,5S)-4-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-dione 250.16 102585857 BXGC0052556 curzerene C15H20O HICAMHOOTMOHPA-AWKYBWMHSA-N C=C[C@]1(C)Cc2occ(c2CC1C(=C)C)C InChI=1S/C15H20O/c1-6-15(5)8-14-12(11(4)9-16-14)7-13(15)10(2)3/h6,9,13H,1-2,7-8H2,3-5H3/t13?,15-/m1/s1 (6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-4H-1-benzofuran 216.15 5316217 BXGC0052557 1-O-Formylaglafoline C29H28O9 HMAGEEKSMOZIOP-IDAMAFBJSA-N O=CO[C@@H]1[C@H](C(=O)OC)[C@H]([C@]2([C@]1(O)c1c(OC)cc(cc1O2)OC)c1ccc(cc1)OC)c1ccccc1 InChI=1S/C29H28O9/c1-33-19-12-10-18(11-13-19)29-24(17-8-6-5-7-9-17)23(27(31)36-4)26(37-16-30)28(29,32)25-21(35-3)14-20(34-2)15-22(25)38-29/h5-16,23-24,26,32H,1-4H3/t23-,24-,26-,28+,29+/m1/s1 methyl (1R,2R,3S,3aR,8bS)-1-formyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 520.17 10839697 CHEMBL558707 BXGC0052558 2-hydroxy-3-methoxy-12-methyl-12h-[1,3]dioxolo [4',5':4,5]benzo[1,2-c]-phenanthridin-13-one C20H15NO5 VJAXYZXLBFEJEG-UHFFFAOYSA-N COc1cc2c(cc1O)c(=O)n(c1c2ccc2c1cc1c(c2)OCO1)C InChI=1S/C20H15NO5/c1-21-19-11(13-8-16(24-2)15(22)6-14(13)20(21)23)4-3-10-5-17-18(7-12(10)19)26-9-25-17/h3-8,22H,9H2,1-2H3 2-hydroxy-3-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one 349.1 13855597 BXGC0052559 solasodine C27H43NO2 KWVISVAMQJWJSZ-CHYQBTONSA-N CC1CC[C@@]2(NC1)OC1C([C@@H]2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19?,20?,21?,22?,23?,24?,25?,26?,27+/m0/s1 413.33 5701987 BXGC0052560 Sapintoxin C C30H37NO7 KESIQXYRXFIECZ-UNEHIJSCSA-N CNc1ccccc1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C(=O)[C@H]3[C@@H](C(=C[C@H]2[C@H]2[C@]1(OC(=O)C)C2(C)C)C)O)C InChI=1S/C30H37NO7/c1-14-12-19-22(23(14)33)24(34)15(2)13-20-25-28(5,6)30(25,38-17(4)32)26(16(3)29(19,20)36)37-27(35)18-10-8-9-11-21(18)31-7/h8-13,16,19-20,22,24-26,31,34,36H,1-7H3/t16-,19-,20+,22+,24-,25-,26-,29+,30-/m1/s1 523.26 157367 CHEMBL505667 BXGC0052561 n.a C30H40O6 GMKDAIKQCOMFGO-ALXLWFHTSA-N O=C1O[C@H]2[C@H]([C@H]1C)CC[C@]([C@@]13[C@H]2C(=C[C@H]3[C@@]2(C[C@H]1C1=C2[C@H]2OC(=O)[C@H]([C@@H]2CC[C@]1(C)O)C)C)C)(C)O InChI=1S/C30H40O6/c1-13-11-19-27(4)12-18(21-22(27)24-16(7-9-28(21,5)33)14(2)26(32)36-24)30(19)20(13)23-17(8-10-29(30,6)34)15(3)25(31)35-23/h11,14-20,23-24,33-34H,7-10,12H2,1-6H3/t14-,15+,16-,17-,18-,19-,20-,23-,24-,27-,28-,29-,30-/m0/s1 496.28 BXGC0052562 n.a C35H46O20 NATCYWOQXLKDNI-JAIVRWGWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C=Cc3ccc(c(c3)O)O)O[C@H]([C@@H]2O[C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H46O20/c1-48-21-6-3-16(11-19(21)39)8-9-49-35-32(55-33-29(46)25(42)20(40)13-51-33)31(54-34-30(47)28(45)26(43)22(12-36)52-34)27(44)23(53-35)14-50-24(41)7-4-15-2-5-17(37)18(38)10-15/h2-7,10-11,20,22-23,25-40,42-47H,8-9,12-14H2,1H3/t20-,22-,23-,25 786.26 BXGC0052563 Albene C12H18 HKLBEHRJWPWLOB-UHFFFAOYSA-N CC12CC=CC2(C)C2CC1CC2 InChI=1S/C12H18/c1-11-6-3-7-12(11,2)10-5-4-9(11)8-10/h3,6,9-10H,4-5,7-8H2,1-2H3 162.14 15558667 BXGC0052564 16beta-Acetoxy-3beta-[(3-O-methyl-4-O-beta-D-glucopyranosyl-6-deoxy-beta-D-galactopyranosyl)oxy]-14-hydroxy-5beta-carda-20(22)-enolide C38H58O15 DZDCBMUKBVGLRI-CULPCLGYSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C38H58O15/c1-17-32(53-34-30(44)29(43)28(42)25(15-39)52-34)33(47-5)31(45)35(49-17)51-21-8-10-36(3)20(13-21)6-7-23-22(36)9-11-37(4)27(19-12-26(41)48-16-19)24(50-18(2)40)14-38(23,37)46/h12,17,20-25,27-35,39,42-46H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+ [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetrad 754.38 101633449 BXGC0052565 setoclavine C16H18N2O BGVUWLLRNRBDAY-ZBFHGGJFSA-N CN1C[C@@](C)(O)C=C2[C@H]1Cc1c[nH]c3c1c2ccc3 InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16+/m1/s1 (6aR,9S)-7,9-dimethyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline-9-ol 254.14 11482216 BXGC0052566 Sid22414536 C9H8O4 DQVAVEZQPWBKEW-UHFFFAOYSA-N COc1cc(O)c2c(c1)COC2=O InChI=1S/C9H8O4/c1-12-6-2-5-4-13-9(11)8(5)7(10)3-6/h2-3,10H,4H2,1H3 7-hydroxy-5-methoxy-3H-2-benzofuran-1-one 180.04 181107 90303 CHEMBL507369 BXGC0052567 Nigakilactone G C26H34O8 BIJFTRIMTHYJOV-RKLJHHTFSA-N COC1=CC(C)C2[C@@](C1=O)(C)C1C(O)C[C@@]([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)C(=O)C1COC(=O)C1 InChI=1S/C26H34O8/c1-12-6-16(32-5)23(31)25(3)14(12)8-18-26(4)17(9-20(29)34-18)24(2,10-15(27)21(25)26)22(30)13-7-19(28)33-11-13/h6,12-15,17-18,21,27H,7-11H2,1-5H3/t12?,13?,14?,15?,17-,18+,21?,24+,25-,26+/m0/s1 474.23 5320151 BXGC0052568 Oxycurcumenol Epoxide C15H22O3 QKVASKAIMFWWHV-LWWSYDQCSA-N CC1=CC(=O)[C@@]2(C[C@]3([C@H]1CC[C@@H]3C)O)OC2(C)C InChI=1S/C15H22O3/c1-9-7-12(16)15(13(3,4)18-15)8-14(17)10(2)5-6-11(9)14/h7,10-11,17H,5-6,8H2,1-4H3/t10-,11-,14-,15+/m0/s1 (1S,3aS,7S,8aS)-8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one 250.16 10264129 CHEMBL2332432 BXGC0052569 n.a C29H32O11 YOXOACRPLQUMPW-HOIDTGBZSA-N C/C=C(\C(=O)O[C@H]1c2cc3OCOc3c3c2[C@@]2(CO3)C(=C(OC)C(=O)C=C2[C@@H]([C@@]([C@H]1C)(C)O)OC(=O)C)OC)/C InChI=1S/C29H32O11/c1-8-13(2)27(32)40-21-14(3)28(5,33)25(39-15(4)30)17-10-18(31)22(34-6)26(35-7)29(17)11-36-24-20(29)16(21)9-19-23(24)38-12-37-19/h8-10,14,21,25,33H,11-12H2,1-7H3/b13-8-/t14-,21+,25-,28-,29-/m0/s1 556.19 BXGC0052570 ETHYL CROTONATE C6H10O2 ZFDIRQKJPRINOQ-HWKANZROSA-N CCOC(=O)/C=C/C InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+ ethyl (E)-but-2-enoate 114.07 429065 CHEMBL3273403 BXGC0052571 Mycosinol C13H10O3 FZRGCIPZQGXDCM-IZZDOVSWSA-N CC#CC#C/C=C/1\C=CC2(O1)OC=CC2O InChI=1S/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3/b11-6+ (2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-ol 214.06 5281153 CHEMBL1968944 BXGC0052572 n.a C17H30O7 VFBKKNUSDRGGNF-OPOKVYTHSA-N OC[C@H]1O[C@@H](O[C@@]2(C)CC[C@@](C[C@@H]2O)(C)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H30O7/c1-9(2)16(3)5-6-17(4,11(19)7-16)24-15-14(22)13(21)12(20)10(8-18)23-15/h10-15,18-22H,1,5-8H2,2-4H3/t10-,11+,12-,13+,14-,15+,16-,17+/m1/s1 346.2 BXGC0052573 Daidzin C21H20O9 KYQZWONCHDNPDP-NFRVFMFJSA-N OCC1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16?,18-,19+,20?,21-/m1/s1 3-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 416.11 44257214 BXGC0052574 Matricaria lactone C10H8O2 ZNOFNADHELRFDF-CITLEARMSA-N C/C=C\C#C/C=C/1\OC(=O)C=C1 InChI=1S/C10H8O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h2-3,6-8H,1H3/b3-2-,9-6- (5Z)-5-[(Z)-hex-4-en-2-ynylidene]furan-2-one 160.05 6277481 CHEMBL2229363 BXGC0052575 n.a C26H26O11 LDYQNDDGKTWQSU-KKORPJHTSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)OC(=O)C InChI=1S/C26H26O11/c1-15(27)35-25-24(33)23(32)20(14-34-22(31)13-7-16-2-8-18(28)9-3-16)37-26(25)36-19-10-4-17(5-11-19)6-12-21(29)30/h2-13,20,23-26,28,32-33H,14H2,1H3,(H,29,30)/b12-6+,13-7+/t20-,23-,24-,25-,26-/m1/s1 514.15 BXGC0052576 Mucusisoflavone A C40H32O10 UXLMHNXEKOQLBQ-DCAFODOZSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)/C=C/[C@]1(C)CCC(=C[C@@H]1c1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)C)O InChI=1S/C40H32O10/c1-20-7-9-40(2,10-8-23-12-21(3-5-30(23)43)27-18-49-34-16-24(41)14-32(45)36(34)38(27)47)29(11-20)26-13-22(4-6-31(26)44)28-19-50-35-17-25(42)15-33(46)37(35)39(28)48/h3-6,8,10-19,29,41-46H,7,9H2,1-2H3/b10-8+/t29-,40+/m1/s1 3-[3-[(E)-2-[(1S,2S)-2-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one 672.2 53344646 CHEMBL1812483 BXGC0052577 Alloaromadedrene C15H24 ITYNGVSTWVVPIC-PDWCTOEPSA-N C[C@H]1CC[C@@H]2[C@H]1[C@H]1[C@H](C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14+/m0/s1 (1aR,4aR,7S,7aS,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 44584667 CHEMBL509805 BXGC0052578 beta-Amyrin cinnamate C39H56O2 YRLMHPNEDFFBTK-YKVJZDFESA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)/C=C/c1ccccc1 InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-15,17,29-32H,16,18-26H2,1-8H3/b17-14+/t29-,30-,31+,32-,36+,37-,38+,39+/m0/s1 [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-phenylprop-2-enoate 556.43 21160891 BXGC0052579 Dictyopterene C' C11H18 IRKYSUMPMNRVDS-LLVKDONJSA-N CCCC[C@H]1C=CCC=CC1 InChI=1S/C11H18/c1-2-3-8-11-9-6-4-5-7-10-11/h4,6-7,10-11H,2-3,5,8-9H2,1H3/t11-/m1/s1 (6R)-6-butylcyclohepta-1,4-diene 150.14 11804943 BXGC0052580 hexyl salicylate C13H18O3 DUKPKQFHJQGTGU-UHFFFAOYSA-N CCCCCCOC(=O)c1ccccc1O InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3 hexyl 2-hydroxybenzoate 222.13 22629 CHEMBL495972 BXGC0052581 Aromadendrene oxide 2 C15H24O XPGWKKLDFXNBPJ-QTPLKFIXSA-N C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]12OC1 InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3/t9-,10-,11-,12-,13-,15-/m1/s1 (1aR,4S,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,2'-oxirane] 220.18 16211192 BXGC0052582 Ajacine C34H48N2O9 NUXFDCYXMLVOFU-GUPHIOCESA-N COC1C2[C@]3(CC[C@H]([C@@]42[C@@H]([C@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4C1C2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N=C(O)C InChI=1S/C34H48N2O9/c1-7-36-16-31(17-45-29(38)19-10-8-9-11-22(19)35-18(2)37)13-12-24(42-4)33-21-14-20-23(41-3)15-32(39,25(21)26(20)43-5)34(40,30(33)36)28(44-6)27(31)33/h8-11,20-21,23-28,30,39-40H,7,12-17H2,1-6H3,(H,35,37)/t20-,21-,23+,24-,25?,26?,27?,28?, 628.34 24893708 BXGC0052583 N-Tigloylbuxahyrcanine C31H52N2O2 NYZKFMALHZMJAX-LYKGIQKJSA-N C/C=C(/C(=N[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C(=CC[C@]3([C@@]1(C)CC[C@@H]3[C@@H](N(C)C)C)C)C2)O)O)\C InChI=1S/C31H52N2O2/c1-10-20(2)27(34)32-26-15-18-31(35)19-22-13-16-29(6)23(21(3)33(8)9)14-17-30(29,7)24(22)11-12-25(31)28(26,4)5/h10,13,21,23-26,35H,11-12,14-19H2,1-9H3,(H,32,34)/b20-10+/t21-,23+,24+,25-,26-,29+,30-,31-/m0/s1 484.4 10458051 50250634 CHEMBL466169 BXGC0052584 n.a C31H32N4O2 SHKMVIVFLHPOSB-QNNYGMKUSA-N COC(=O)C1=CN2CCc3c([C@@]2([C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1 InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31+/m1/s1 492.25 BXGC0052585 Synaptolepis factor K1 C36H54O8 WMCDWPXXDIUVBI-VUJIPGEVSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H]([C@@H]1CCCCCCCCCCCCC/C=C\5)C)[C@@H](C[C@@]3(O4)C(=C)C)C InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27(25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27-,29-,30+,31 614.38 5281397 BXGC0052586 n.a C15H26O XCQMKMYPKNZRCW-ATGUSINASA-N C=C[C@](CC/C=C(/CCCC(=C)C)\C)(O)C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,11,16H,1-2,7-10,12H2,3-5H3/b14-11+/t15-/m1/s1 222.2 BXGC0052587 2alpha,3beta,19alpha-Trihydroxyolean-12-ene-24,28-dioic acid 28-beta-D-glucopyranosyl ester C36H56O12 NZNHJGNBLPBNLU-OIXUNAFCSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)C(=O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28 (2R,3R,4R,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 680.38 101673896 BXGC0052588 Sakerinol B C22H31NO6S HQPXIDJWLNJWEK-VXCAGMOMSA-N OC/C(=C\CC/C(=C/COc1ccc(cc1O)CCN=C(/C=C/S(=O)(=O)C)O)/C)/C InChI=1S/C22H31NO6S/c1-17(5-4-6-18(2)16-24)10-13-29-21-8-7-19(15-20(21)25)9-12-23-22(26)11-14-30(3,27)28/h6-8,10-11,14-15,24-25H,4-5,9,12-13,16H2,1-3H3,(H,23,26)/b14-11+,17-10+,18-6- (E)-N-[2-[3-hydroxy-4-[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-3-methylsulfonylprop-2-enamide 437.19 101059287 BXGC0052589 Tricalysioside U C26H46O8 FCBACUGWODQDAW-ITGYZVCLSA-N OC/C=C(/CC[C@H]1[C@@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\C InChI=1S/C26H46O8/c1-15(10-13-27)6-7-18-25(4)11-9-19(24(2,3)17(25)8-12-26(18,5)32)34-23-22(31)21(30)20(29)16(14-28)33-23/h10,16-23,27-32H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,18-,19+,20-,21+,22-,23+,25+,26+/m1/s1 486.32 24749805 CHEMBL2036085 BXGC0052590 11-Gorgiacerol C21H24O6 MNRPADZXFBZZNX-SNTIZLKRSA-N COC(=O)c1cc2oc1C[C@@H](C[C@H](C1=C[C@H]([C@H]2C(=C)C)OC1=O)O)C(=C)C InChI=1S/C21H24O6/c1-10(2)12-6-15(22)13-8-18(27-21(13)24)19(11(3)4)17-9-14(20(23)25-5)16(7-12)26-17/h8-9,12,15,18-19,22H,1,3,6-7H2,2,4-5H3/t12-,15-,18-,19+/m1/s1 372.16 10619278 BXGC0052591 n.a C52H86O22 XZDNZWXPYVUYFI-KSWZMRMPSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)CCC=C(C)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C52H86O22/c1-23(2)8-7-9-27(69-46-42(65)39(62)37(60)30(72-46)21-68-45-41(64)34(57)26(56)20-67-45)24-12-15-50(5)25(24)10-11-32-51(50,6)16-13-31-49(3,4)33(14-17-52(31,32)22-55)73-48-44(40(63)36(59)29(19-54)71-48)74-47-43(66)38(61)35(58)28(18-53)70-4 3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[5-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymeth 1062.56 11972363 BXGC0052592 n.a C26H34O8 XPNFKKAWUVTMHW-BBJMFWAYSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@@H]1OC(=O)c1ccccc1)(C)[C@@H](O)CC[C@H]3C)OC2(C)C InChI=1S/C26H34O8/c1-14-12-13-18(29)25(6)22(33-23(30)17-10-8-7-9-11-17)20(31-15(2)27)19-21(32-16(3)28)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3/t14-,18+,19-,20-,21-,22-,25+,26-/m1/s1 474.23 24897605 CHEMBL509899 BXGC0052593 Terphenyllin C20H18O5 YNEMPXKRLPZFAX-UHFFFAOYSA-N COc1cc(c2ccc(cc2)O)c(c(c1c1ccc(cc1)O)O)OC InChI=1S/C20H18O5/c1-24-17-11-16(12-3-7-14(21)8-4-12)20(25-2)19(23)18(17)13-5-9-15(22)10-6-13/h3-11,21-23H,1-2H3 2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol 338.12 100437 CHEMBL1795466 BXGC0052594 Geranyl 6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside C22H38O10 YZJBMONDZNACEV-GXBCDXNVSA-N C/C(=C\CO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/CCC=C(C)C InChI=1S/C22H38O10/c1-11(2)6-5-7-12(3)8-9-29-21-20(28)18(26)16(24)14(32-21)10-30-22-19(27)17(25)15(23)13(4)31-22/h6,8,13-28H,5,7,9-10H2,1-4H3/b12-8+/t13-,14+,15-,16+,17+,18-,19+,20+,21+,22+/m0/s1 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 462.25 15612565 BXGC0052595 (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-Pentamethyl-17-[(2S,4R,5S)-4,5,6-Trihydroxy-6-Methylheptan-2-Yl]-1,2,5,6,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One C30H50O4 DCGUKHULKAAOPB-QBLSGNHRSA-N O[C@@H]([C@@H](C(O)(C)C)O)C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1 (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 474.37 12004524 57506 CHEMBL1508930 BXGC0052596 4',5-O-Didemethylcyclogalgravin C20H22O4 HUMKWBMQEFNYGB-MPBGBICISA-N COc1cc(ccc1O)[C@H]1[C@H](C)C(=Cc2c1cc(OC)c(c2)O)C InChI=1S/C20H22O4/c1-11-7-14-8-17(22)19(24-4)10-15(14)20(12(11)2)13-5-6-16(21)18(9-13)23-3/h5-10,12,20-22H,1-4H3/t12-,20-/m1/s1 (5R,6S)-5-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6-dihydronaphthalen-2-ol 326.15 50900853 CHEMBL3290510 BXGC0052597 Cedrol C15H26O SVURIXNDRWRAFU-FWZIUSJTSA-N C[C@@H]1CC[C@H]2[C@@]31CC[C@@]([C@H](C3)C2(C)C)(C)O InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14-,15+/m1/s1 222.2 7076489 BXGC0052598 BETACYANIN C24H26N2O13 DHHFDKNIEVKVKS-FMOSSLLZSA-N OC[C@H]1O[C@@H](Oc2cc3C[C@H]([N+](=CC=C4C[C@H](NC(=C4)C(=O)O)C(=O)O)c3cc2[O-])C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1 (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate 550.14 6324775 CHEMBL1172614 BXGC0052599 SAURURIN A C20H22O6 INGQRUQCHRFZGR-TXEJJXNPSA-N C[C@H]([C@@H](Cc1cc2OCOc2cc1O)C)Cc1cc2OCOc2cc1O InChI=1S/C20H22O6/c1-11(3-13-5-17-19(7-15(13)21)25-9-23-17)12(2)4-14-6-18-20(8-16(14)22)26-10-24-18/h5-8,11-12,21-22H,3-4,9-10H2,1-2H3/t11-,12+ 6-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol 358.14 10473570 CHEMBL3104943 BXGC0052600 Fulvanin 1 C16H26O2 YYMPTLYVILCRSD-ODRPYRSTSA-N COC(=O)/C=C(/CC[C@@]1(C)[C@H](C)CCC=C1C)\C InChI=1S/C16H26O2/c1-12(11-15(17)18-5)9-10-16(4)13(2)7-6-8-14(16)3/h7,11,14H,6,8-10H2,1-5H3/b12-11+/t14-,16-/m1/s1 methyl (E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enoate 250.19 11043181 BXGC0052601 cytochalasin H C30H39NO5 NAEWXXDGBKTIMN-UHFFFAOYSA-N CC(=O)OC1C=CC(C)(O)CC(CC=CC2C31C(=NC(C3C(C)C(=C)C2O)Cc1ccccc1)O)C InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34) 493.28 2921 CHEMBL1702179 BXGC0052602 Thunbergen C20H32 DMHADBQKVWXPPM-JNTUPPFWSA-N C/C/1=C/CC/C(=C\C/C=C(\C=C/[C@H](CC1)C(C)C)/C)/C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10-,19-11-/t20-/m1/s1 (1Z,3Z,6Z,10Z,14R)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 272.25 91746509 BXGC0052603 9-Octadecene C18H36 HSNQNPCNYIJJHT-ISLYRVAYSA-N CCCCCCCC/C=C/CCCCCCCC InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17+ (E)-octadec-9-ene 252.28 5364599 BXGC0052604 Neoligustilide C12H14O2 UNSYYNCAOZOYOA-UHFFFAOYSA-N CCC1CC21OC(=O)C1=C2CCC=C1 InChI=1S/C12H14O2/c1-2-8-7-12(8)10-6-4-3-5-9(10)11(13)14-12/h3,5,8H,2,4,6-7H2,1H3 2'-ethylspiro[4,5-dihydro-2-benzofuran-3,1'-cyclopropane]-1-one 190.1 5320099 BXGC0052605 pericalline C18H20N2 YBWKMVPRGFJPHD-LELDJUSMSA-N C/C=C\1/CN2CC[C@H]1C(=C)c1c(C2)cc2c(c1)[nH]cc2 InChI=1S/C18H20N2/c1-3-13-10-20-7-5-16(13)12(2)17-9-18-14(4-6-19-18)8-15(17)11-20/h3-4,6,8-9,16,19H,2,5,7,10-11H2,1H3/b13-3-/t16-/m0/s1 264.16 6436240 CHEMBL486306 BXGC0052606 7-Dehydrodiosgenin C27H40O3 YRYHWWSPSYOEEL-UHFFFAOYSA-N CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1=CC=C3C(C1CC2)(C)CCC(C3)O)C InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5-6,16-17,19,21-24,28H,7-15H2,1-4H3 412.3 314392 BXGC0052607 n.a C30H26O13 WSBRSNYQSKBARE-YMIJDRNOSA-N O=C(C=Cc1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-27(37)28(38)29(39)30(43-24)41-17-10-20(34)26-21(35)12-22(42-23(26)11-17)15-4-7-18(32)19(33)9-15/h1-12,24,27-34,37-39H,13H2/t24-,27-,28+,29-,30-/m1/s1 594.14 BXGC0052608 n.a C17H28O15 XZGRJCXNJVJWKJ-XRIMPFMYSA-N CO[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1[C@H](OC[C@@H]([C@H]1O)O)O[C@H]1CO[C@@H]([C@H]([C@@H]1O)O)O)C(=O)O InChI=1S/C17H28O15/c1-27-11-8(21)10(23)16(32-13(11)14(24)25)31-12-6(19)4(18)2-29-17(12)30-5-3-28-15(26)9(22)7(5)20/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5-,6+,7+,8-,9-,10-,11+,12-,13+,15-,16-,17+/m0/s1 472.14 BXGC0052609 n.a C20H34O ZAZVCYBIABTSJR-AYIYKEKZSA-N C=C/C(=C/C[C@@H]1[C@](C)(O)CC[C@H]2[C@@]1(C)CCCC2(C)C)/C InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9+/t16-,17+,19-,20-/m1/s1 290.26 BXGC0052610 14-deoxo-14-O-acetylorthosiphol Y C26H36O9 NGVCCVAPMLTLBG-PVWLZHGISA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@]([C@H]1OC(=O)C)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C InChI=1S/C26H36O9/c1-9-24(7)11-16(30)20-25(8)12-17(33-13(2)27)21(31)23(5,6)18(25)10-19(34-14(3)28)26(20,32)22(24)35-15(4)29/h9,12,16,18-20,22,30,32H,1,10-11H2,2-8H3/t16-,18+,19-,20-,22+,24+,25+,26+/m1/s1 [(4aR,4bS,5R,7R,8S,8aR,9R,10aR)-3,8-diacetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-2-oxo-5,6,8,9,10,10a-hexahydro-4bH-phenanthren-9-yl] acetate 492.24 21578028 CHEMBL464116 BXGC0052611 Thalfoetidine C38H42N2O7 ZDRBNVRVXXTEPD-ZSXSBBPPSA-N COc1c(OC)c2cc3c1CCN([C@H]3Cc1ccc(c(c1)Oc1ccc(CC3c4c(c(O2)c(OC)c(c4)OC)CCN3C)cc1)O)C InChI=1S/C38H42N2O7/c1-39-16-14-26-27-20-33(42-3)37(44-5)36(26)47-34-21-28-25(35(43-4)38(34)45-6)13-15-40(2)30(28)18-23-9-12-31(41)32(19-23)46-24-10-7-22(8-11-24)17-29(27)39/h7-12,19-21,29-30,41H,13-18H2,1-6H3/t29?,30-/m0/s1 638.3 5321902 BXGC0052612 l-Phellandral C10H16O AEVLWICMAHGAMS-SNVBAGLBSA-N O=CC1=CC[C@H](CC1)C(C)C InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3/t10-/m1/s1 (4S)-4-propan-2-ylcyclohexene-1-carbaldehyde 152.12 11842593 BXGC0052613 n.a C31H54O3 PQEZOFBYLSEGJF-MLAYXGBKSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H]([C@@H](CCC(O)(C)C)O)C)C)C InChI=1S/C31H54O3/c1-20(24(32)14-16-27(2,3)33)21-12-18-31(8)23-10-11-25-28(4,5)26(34-9)15-17-29(25,6)22(23)13-19-30(21,31)7/h13,20-21,23-26,32-33H,10-12,14-19H2,1-9H3/t20-,21+,23+,24+,25-,26-,29+,30+,31-/m0/s1 474.41 BXGC0052614 6-O-p-Hydroxybenzoylajugol C22H28O11 MYLAQALEHHPXFU-VJLNBIBBSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O11/c1-22(29)8-13(31-19(28)10-2-4-11(24)5-3-10)12-6-7-30-20(15(12)22)33-21-18(27)17(26)16(25)14(9-23)32-21/h2-7,12-18,20-21,23-27,29H,8-9H2,1H3/t12-,13+,14+,15+,16+,17-,18+,20-,21-,22-/m0/s1 [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate 468.16 14396661 BXGC0052615 ficuseptamine A C15H23NO3 VSZILFSCHHLHOH-UHFFFAOYSA-N COc1cc(ccc1O)C(=O)CCCCCN(C)C InChI=1S/C15H23NO3/c1-16(2)10-6-4-5-7-13(17)12-8-9-14(18)15(11-12)19-3/h8-9,11,18H,4-7,10H2,1-3H3 265.17 44614016 CHEMBL1088608 BXGC0052616 Alloaromadendrene C15H24 ITYNGVSTWVVPIC-DHGKCCLASA-N C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14-/m1/s1 (1aR,4aS,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 204.19 10899740 CHEMBL3120657 BXGC0052617 Myrrhanolide A C15H16O3 DVZUGUCJUJYKHS-HNNXBMFYSA-N Cc1ccc(c2c1C[C@]1(O)OC(=O)C(=C1C2)C)C InChI=1S/C15H16O3/c1-8-4-5-9(2)12-7-15(17)13(6-11(8)12)10(3)14(16)18-15/h4-5,17H,6-7H2,1-3H3/t15-/m0/s1 (9aS)-9a-hydroxy-3,5,8-trimethyl-4,9-dihydrobenzo[f][1]benzofuran-2-one 244.11 42632428 BXGC0052618 n.a C20H32 DQSHCYDPVQKJSC-YOXVTXONSA-N C[C@H]1CC/C=C(\C)/CC[C@@H]2[C@](/C=C/1)(C)CC[C@H]2C(=C)C InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,13,17-19H,1,6,8-10,12,14H2,2-5H3/b13-11+,16-7+/t17-,18-,19-,20-/m0/s1 272.25 BXGC0052619 3,7-dimethyl-1,5(E),7-octatrien-3-ol C10H16O ZJIQIJIQBTVTDY-FGEFZZPRSA-N C=C[C@@](C/C=C/C(=C)C)(O)C InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+/t10-/m0/s1 (3R,5E)-3,7-dimethylocta-1,5,7-trien-3-ol 152.12 40510009 BXGC0052620 Acevaltrate C24H32O10 FWKBQAVMKVZEOT-STCFVSJZSA-N CC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@@]3([C@@H]12)CO3)OC(=O)CC(OC(=O)C)(C)C)COC(=O)C)C InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1 [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate 480.2 65717 CHEMBL563350 BXGC0052621 (?)-Neocaryachine C19H19NO4 TWCBVLWZBWYIRW-KBPBESRZSA-N COc1ccc2c(c1O)[C@@H]1Cc3c([C@H](C2)N1C)cc1c(c3)OCO1 InChI=1S/C19H19NO4/c1-20-13-5-10-3-4-15(22-2)19(21)18(10)14(20)6-11-7-16-17(8-12(11)13)24-9-23-16/h3-4,7-8,13-14,21H,5-6,9H2,1-2H3/t13-,14-/m0/s1 325.13 102317578 CHEMBL4094853 BXGC0052622 n.a C21H20O12 DCYOADKBABEMIQ-JHZBBGIMSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17-,18+,21-/m0/s1 5,7-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 464.1 51402816 BXGC0052623 Dracunculifoside M C30H44O11 HEEPALWVIOOYNB-NKIVAHPMSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](O[C@@H]2CC[C@]([C@H]3[C@@]2(C)CC[C@@](C3)(O)C(C)C)(C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C30H44O11/c1-16(2)30(38)12-11-28(3)21(14-30)29(4,37)10-9-22(28)41-27-26(36)25(35)24(34)20(40-27)15-39-23(33)8-6-17-5-7-18(31)19(32)13-17/h5-8,13,16,20-22,24-27,31-32,34-38H,9-12,14-15H2,1-4H3/b8-6+/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+/m1/s1 [(2R,3S,4S,5R,6R)-6-[[(1R,4S,4aR,6S,8aR)-4,6-dihydroxy-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 580.29 10962920 BXGC0052624 n.a C40H54O4 WSLGBPCJDUQFND-KSOYIKFVSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=C\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@@H](CC1(C)C)O)\C InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34-, 598.4 BXGC0052625 Hypoestestatin 1 C23H25NO3 NCVWJDISIZHFQS-AWEZNQCLSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCC[C@H]2C1)OC InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m0/s1 (13aS)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine 363.18 12019847 CHEMBL483423 BXGC0052626 (24S)-24-Methylcholesta-4,6,8(14),22-tetraene-3-one C28H40O OIMXTYUHMBQQJM-RUEXCWEXSA-N CC([C@@H](/C=C/[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C)C)C InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20-,24-,26+,27+,28-/m1/s1 (9R,10R,13R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 392.31 86302453 CHEMBL3588947 BXGC0052627 OBLONGANOSIDE L C41H66O13 JUQZBNSNCFPQEN-OKBJWFIMSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3C[C@](CC2)(C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H66O13/c1-36(2)25-9-12-40(6)26(38(25,4)11-10-27(36)53-33-31(48)28(45)23(44)19-51-33)8-7-21-22-17-37(3,20-43)13-15-41(22,16-14-39(21,40)5)35(50)54-34-32(49)30(47)29(46)24(18-42)52-34/h7,22-34,42-49H,8-20H2,1-6H3/t22-,23+,24+,25-,26+,27-,28-,29+ [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a- 766.45 76311973 CHEMBL2253400 BXGC0052628 Nyssoside C22H18O13 MSBCRZZTWJVLJV-SGOXEOELSA-N OC[C@@H]1O[C@H](Oc2cc3c(=O)oc4c5c3c(c2OC)oc(=O)c5cc2c4OCO2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H18O13/c1-29-16-9(32-22-15(26)14(25)13(24)10(4-23)33-22)3-7-11-12-6(20(27)34-18(11)16)2-8-17(31-5-30-8)19(12)35-21(7)28/h2-3,10,13-15,22-26H,4-5H2,1H3/t10-,13-,14+,15-,22-/m0/s1 490.07 11972426 BXGC0052629 Zizybeoside II C25H38O16 BEDWWZCYHCGAKV-NERULQDISA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12+,13-,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m1/s1 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 594.22 46173942 BXGC0052630 4,9-Muuroladien-14-al C15H22O DNHAZRYDTSOZHV-UHFFFAOYSA-N O=CC1=CCC(C2C1CCC(=C2)C)C(C)C InChI=1S/C15H22O/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h5,8-10,13-15H,4,6-7H2,1-3H3 6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-1-carbaldehyde 218.17 91746681 BXGC0052631 (3-O-Sinapoyl)-Beta-D-Fructofuranosyl-(2->1)-(6-O-Sinapoyl)-Alpha-D-Glucopyranoside C34H42O19 FHIJMQWMMZEFBL-OPSYHMPNSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1O)OC InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 754.23 11968389 CHEMBL3581233 BXGC0052632 (E)-3-(2,2-Dimethyl-2H-1-benzopyran-6-yl)propenal C14H14O2 OZWUFPPYUGAZIN-ONEGZZNKSA-N O=C/C=C/c1ccc2c(c1)C=CC(O2)(C)C InChI=1S/C14H14O2/c1-14(2)8-7-12-10-11(4-3-9-15)5-6-13(12)16-14/h3-10H,1-2H3/b4-3+ (E)-3-(2,2-dimethylchromen-6-yl)prop-2-enal 214.1 24800020 CHEMBL438883 BXGC0052633 3-hydroxypalmitic acid C16H32O3 CBWALJHXHCJYTE-OAHLLOKOSA-N CCCCCCCCCCCCC[C@H](CC(=O)O)O InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1 (3R)-3-hydroxyhexadecanoic acid 272.24 15569776 CHEMBL2207728 BXGC0052634 n.a C27H38O12 ZKBLRWHYLYZGFT-GBQGTLLSSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)CO InChI=1S/C27H38O12/c1-14-22(30)24(32)25(33)27(37-14)39-17-8-7-16(12-18(17)34-2)23(31)21(13-29)38-26-19(35-3)10-15(6-5-9-28)11-20(26)36-4/h7-8,10-12,14,21-25,27-33H,5-6,9,13H2,1-4H3/t14-,21-,22-,23+,24+,25+,27-/m0/s1 554.24 BXGC0052635 n.a C47H72O16 DHJJPSKLKCWPDR-QENJSXCASA-N CCCCOC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C(=O)C=C3[C@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)OC)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H72O16/c1-10-11-20-59-38(55)34-30(51)31(52)35(63-39-32(53)28(49)29(50)33(61-39)37(54)58-9)40(62-34)60-27-13-14-45(6)26(42(27,2)3)12-15-47(8)36(45)25(48)21-23-24-22-44(5,41(56)57)17-16-43(24,4)18-19-46(23,47)7/h21,24,26-36,39-40,49-53H,10-20,22 892.48 BXGC0052636 18-hydroxycamptothecin C20H16N2O5 CCBXXGSAGQNXHX-FQEVSTJZSA-N OCC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O InChI=1S/C20H16N2O5/c23-6-5-20(26)14-8-16-17-12(7-11-3-1-2-4-15(11)21-17)9-22(16)18(24)13(14)10-27-19(20)25/h1-4,7-8,23,26H,5-6,9-10H2/t20-/m0/s1 364.11 159549 BXGC0052637 n.a C30H24O7 CRFFDOCRZLJJLO-QABMSTFYSA-N Cc1cc(O)c2c(c1)[C@@H](c1c(C2=O)c(O)ccc1)c1ccc2c(c1O)c(O)c1c(c2)C[C@@](CC1=O)(C)O InChI=1S/C30H24O7/c1-13-8-18-24(16-4-3-5-19(31)25(16)29(36)26(18)20(32)9-13)17-7-6-14-10-15-11-30(2,37)12-21(33)22(15)28(35)23(14)27(17)34/h3-10,24,31-32,34-35,37H,11-12H2,1-2H3/t24-,30+/m0/s1 496.15 BXGC0052638 mezerein C38H38O10 DLEDLHFNQDHEOJ-UDTOXTEMSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)/C=C/C=C/c1ccccc1)C)c1ccccc1 InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-, 654.25 24832075 BXGC0052639 Methacrylic acid (1R,2S,8R,10S)-4,13-dimethylene-6,12-dioxo-8-methyl-11-oxatricyclo[8.3.0.05,9]tridecane-5(9)-ene-2-yl ester C19H20O5 YHDIZVVHFZZTPO-DCLMNAJPSA-N O=C(C(=C)C)O[C@H]1CC(=C)C2=C([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@H](CC2=O)C InChI=1S/C19H20O5/c1-8(2)18(21)23-13-7-10(4)14-12(20)6-9(3)15(14)17-16(13)11(5)19(22)24-17/h9,13,16-17H,1,4-7H2,2-3H3/t9-,13+,16-,17-/m1/s1 [(3aR,4S,9R,9bS)-9-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate 328.13 9945304 BXGC0052640 lucialdehyde B C30H44O3 KZOBOICRKKYGAQ-GOUGDUPLSA-N O=C/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)/C InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24H,8,10-17H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1 (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enal 452.33 10343868 CHEMBL463372 BXGC0052641 Epiprogoitrin C11H19NO10S2 MYHSVHWQEVDFQT-QGHXNALESA-N C=C[C@@H](C/C(=N\OS(=O)(=O)O)/SC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6+,8+,9-,10+,11?/m0/s1 [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate 389.05 9576240 BXGC0052642 n.a C23H29NO NEPLKJAINOWIJL-YDLSIGKMSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@@H]2Cc2n1c1c(c2)cccc1)C)C InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19+,22-,23-/m0/s1 335.22 BXGC0052643 n.a C13H22O5 BKDXXHLHAULTJV-DBIOUOCHSA-N C[C@@H]1CC(=O)O[C@H]1CC[C@H](C(=O)[C@@H](CCC)O)O InChI=1S/C13H22O5/c1-3-4-9(14)13(17)10(15)5-6-11-8(2)7-12(16)18-11/h8-11,14-15H,3-7H2,1-2H3/t8-,9-,10-,11+/m1/s1 258.15 BXGC0052644 Grossamide C36H36N2O8 DROXVBRNXCRUHP-YRKLVFRVSA-N COc1cc(/C=C/C(=NCCc2ccc(cc2)O)O)cc2c1O[C@H]([C@@H]2C(=NCCc1ccc(cc1)O)O)c1ccc(c(c1)OC)O InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m1/s1 (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide 624.25 6440658 CHEMBL500729 BXGC0052645 (S)-Brevifolin Carboxylic Acid C13H8O8 JFJWMFPFMLRLMI-VKHMYHEASA-N OC(=O)[C@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)/t3-/m0/s1 (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid 292.02 90654761 50004203 CHEMBL3236512 BXGC0052646 Tubocurarine C37H40N2O6 JFJZZMVDLULRGK-URLMMPGGSA-O COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 609.3 6000 DB01199 50366799 CHEMBL339427 BXGC0052647 Asclepin C31H42O10 OXKMZIABKYHLAR-SVDYBJNLSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@H]4OC(=O)C)C InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1 574.28 441844 CHEMBL445086 BXGC0052648 salannin C34H44O9 CJHBVBNPNXOWBA-REXVOHEDSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1 596.3 6437066 92411 CHEMBL3823041 BXGC0052649 n.a C70H116O38 HJGNLNQZLLETFV-FWQKHDEFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@H]([C@@H](CC[C@H]([C@H]3CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@ InChI=1S/C70H116O38/c1-24(6-7-25(2)30-10-11-31-29-9-8-27-16-28(12-14-69(27,4)32(29)13-15-70(30,31)5)96-63-51(88)44(81)40(77)33(17-71)97-63)26(3)61(94)108-68-60(47(84)43(80)39(103-68)23-95-62-54(91)48(85)57(36(20-74)100-62)104-64-52(89)45(82)41(78)34(18-72 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(h 1564.71 11320871 BXGC0052650 Argeol C15H24O PDEQKAVEYSOLJX-XRNHCGLHSA-N OC/C(=C\CC[C@]1(C)C2C[C@@H]3C1(C)C3C2)/C InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13?,14+,15?/m0/s1 (Z)-5-[(3R,6S)-2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl]-2-methylpent-2-en-1-ol 220.18 24832102 BXGC0052651 Benzoylgomisin H C29H34O7 IMDRGXDKZPAJCS-ADKRDUOOSA-N COc1cc2C[C@H](C)[C@@](C)(O)Cc3c(c2c(c1OC)Oc1ccccc1)c(OC)c(c(c3)OC)OC InChI=1S/C29H34O7/c1-17-13-18-14-21(31-3)26(34-6)28(36-20-11-9-8-10-12-20)23(18)24-19(16-29(17,2)30)15-22(32-4)25(33-5)27(24)35-7/h8-12,14-15,17,30H,13,16H2,1-7H3/t17-,29-/m0/s1 494.23 5321972 BXGC0052652 9alpha-Hydroxy-13,14-didehydromatridine-15-one C15H22N2O2 HAPHBHKQJIPUEP-WHPHWUKISA-N O[C@@H]1CN2CCC[C@@H]3[C@H]2[C@H](C1)[C@H]1CC=CC(=O)N1C3 InChI=1S/C15H22N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h1,5,10-13,15,18H,2-4,6-9H2/t10-,11-,12+,13+,15-/m0/s1 262.17 12133310 CHEMBL382625 BXGC0052653 n.a C16H18O9 DSJSXZXEYACBNV-HDNYONAXSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2OC)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O9/c1-22-15-8(4-2-7-3-5-10(18)25-14(7)15)23-16-13(21)12(20)11(19)9(6-17)24-16/h2-5,9,11-13,16-17,19-21H,6H2,1H3/t9-,11-,12+,13-,16-/m1/s1 354.1 BXGC0052654 Pipercyclobutanamide B C36H40N2O6 QFSZYBIYCZLMMS-FYHGELSASA-N O=C([C@H]1[C@H](/C=C/C=C/c2ccc3c(c2)OCO3)[C@H]([C@@H]1c1ccc2c(c1)OCO2)/C=C\C(=O)N1CCCCC1)N1CCCCC1 InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+,16-13-/t27-,28-,34+,35+/m1/ (Z)-3-[(1R,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one 596.29 15508395 BXGC0052655 GLACIN B C37H66O8 CXWUDOBKRFRXAX-KWENDKABSA-N CCCCCCCCCC[C@@H]([C@H](CCCC[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-12-18-31(39)32(40)19-15-14-17-30-21-22-35(44-30)36-24-23-34(45-36)33(41)20-13-10-11-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30-,31-,32-,33+,34+,35+,36+/m0/s1 (2S)-4-[(2R,8R)-8-[(2R,5R)-5-[(2R,5S)-5-[(5S,6S)-5,6-dihydroxyhexadecyl]oxolan-2-yl]oxolan-2-yl]-2,8-dihydroxyoctyl]-2-methyl-2H-furan-5-one 638.48 44559068 CHEMBL455824 BXGC0052656 2,4-Dihydroxy-6-methylbenzoic acid 2-(3-methyl-2-butenyl)-3-methoxy-4-hydroxyphenyl ester C20H22O6 RGGLERSJYRMVRI-UHFFFAOYSA-N COc1c(O)ccc(c1CC=C(C)C)OC(=O)c1c(C)cc(cc1O)O InChI=1S/C20H22O6/c1-11(2)5-6-14-17(8-7-15(22)19(14)25-4)26-20(24)18-12(3)9-13(21)10-16(18)23/h5,7-10,21-23H,6H2,1-4H3 [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate 358.14 102227582 BXGC0052657 n.a C11H20O10 AXHPKHDTOXXPGU-URRAVXEXSA-N OC[C@H]([C@H]([C@@H](O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C=O)O)O InChI=1S/C11H20O10/c12-1-4(15)7(16)5(2-13)20-11-10(19)9(18)8(17)6(3-14)21-11/h2,4-12,14-19H,1,3H2/t4-,5+,6-,7-,8+,9+,10-,11-/m1/s1 312.11 BXGC0052658 Diisopropyl ketone C7H14O HXVNBWAKAOHACI-UHFFFAOYSA-N CC(C(=O)C(C)C)C InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3 2,4-dimethylpentan-3-one 114.1 11271 CHEMBL3560924 BXGC0052659 n.a C19H24O4 URBXHVVDOHWRGG-IQIBNGDESA-N CC(=CCc1cc(/C=C/C(=O)O)cc2c1O[C@H](C2)C(O)(C)C)C InChI=1S/C19H24O4/c1-12(2)5-7-14-9-13(6-8-17(20)21)10-15-11-16(19(3,4)22)23-18(14)15/h5-6,8-10,16,22H,7,11H2,1-4H3,(H,20,21)/b8-6+/t16-/m1/s1 316.17 BXGC0052660 n.a C24H32O8S BIGKCYHRMSFJGS-UOAIQHMYSA-M O=c1ccc(co1)[C@H]1[C@@H](O)[C@@H]2[C@]3([C@]1(C)CC[C@H]1[C@H]3CC[C@H]3[C@]1(C)CC[C@@H](C3)OS(=O)(=O)[O-])O2 InChI=1S/C24H32O8S/c1-22-9-7-15(32-33(27,28)29)11-14(22)4-5-17-16(22)8-10-23(2)19(13-3-6-18(25)30-12-13)20(26)21-24(17,23)31-21/h3,6,12,14-17,19-21,26H,4-5,7-11H2,1-2H3,(H,27,28,29)/p-1/t14-,15+,16+,17-,19+,20-,21-,22+,23-,24-/m1/s1 479.17 BXGC0052661 n.a C38H39N3O9 JSOPCSZTJHEWCM-YBNGNYGTSA-N O=C1OC[C@]2(C1)C[C@H](OC(=O)c1cccnc1)[C@]1([C@](O2)(C)[C@@H](OC(=O)c2cccnc2)[C@@H]([C@@]2([C@@H]1CCC=C2C)C)OC(=O)c1cccnc1)C InChI=1S/C38H39N3O9/c1-23-9-5-13-27-35(23,2)30(48-33(44)25-11-7-15-40-20-25)31(49-34(45)26-12-8-16-41-21-26)37(4)36(27,3)28(17-38(50-37)18-29(42)46-22-38)47-32(43)24-10-6-14-39-19-24/h6-12,14-16,19-21,27-28,30-31H,5,13,17-18,22H2,1-4H3/t27-,28-,30-,31-,35 [(1S,3R,4aR,5S,6R,6aR,10aS,10bS)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate 681.27 44604690 CHEMBL3577097 BXGC0052662 Flavaspidic acid PB C23H28O8 XGOUJSICOGRIKX-UHFFFAOYSA-N CCCC(=O)c1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)CC)(C)C)c(c(c1O)C)O InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h26-30H,6-9H2,1-5H3 4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one 432.18 25096978 BXGC0052663 1,8-Dihydroxy-3-(hydroxymethyl)-6-methylanthracene-9,10-dione C16H12O5 BBRAOTYOIAGHRI-UHFFFAOYSA-N OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C16H12O5/c1-7-2-9-13(11(18)3-7)16(21)14-10(15(9)20)4-8(6-17)5-12(14)19/h2-5,17-19H,6H2,1H3 1,8-dihydroxy-3-(hydroxymethyl)-6-methylanthracene-9,10-dione 284.07 71413104 BXGC0052664 n.a C34H24N4O DRSVXQGELOIOBH-UMSFTDKQSA-N CN1c2ccccc2[C@]2(c3c1c1ccccc1[nH]3)C(=O)n1c3c2cc2ccccc2n(c3c2c1cccc2)C InChI=1S/C34H24N4O/c1-36-26-16-8-3-11-20(26)19-24-31-29(36)22-13-5-9-17-27(22)38(31)33(39)34(24)23-14-6-10-18-28(23)37(2)30-21-12-4-7-15-25(21)35-32(30)34/h3-19,35H,1-2H3/t34-/m0/s1 504.2 BXGC0052665 n.a C46H34O30 ZVFDKYBWZMATCT-JVZSCKLKSA-N O[C@H]1CO[C@]([C@@H]([C@@H]1O)O)(O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O InChI=1S/C46H34O30/c47-9-1-6-14(28(55)24(9)51)15-7(2-10(48)25(52)29(15)56)43(67)74-37-13(5-71-41(6)65)73-42(66)8-3-11(49)26(53)30(57)16(8)17-20-18(32(59)35(62)31(17)58)19-21-22(34(61)36(63)33(19)60)23(38(75-45(21)69)39(37)76-44(20)68)46(70)40(64)27(54)12( 1066.11 BXGC0052666 2,3-Dehydro-4alpha-hydroxylongilactone C19H28O7 XLXUQTXHTMEKFB-ZSODICBDSA-N O[C@@H]1[C@H](C)[C@@H]2C(=O)O[C@H]3[C@@]2([C@H]([C@H]1O)[C@@]1(C)[C@H](O)C=C[C@@]([C@@H]1[C@H]3O)(C)O)C InChI=1S/C19H28O7/c1-7-9-16(24)26-15-12(23)13-17(2,25)6-5-8(20)18(13,3)14(19(9,15)4)11(22)10(7)21/h5-15,20-23,25H,1-4H3/t7-,8-,9-,10-,11+,12-,13+,14-,15-,17-,18+,19+/m1/s1 368.18 101499157 BXGC0052667 8-prenylkaempferol C20H18O6 NADCVNHITZNGJU-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccc(cc1)O)c(c2=O)O)O)C InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one 354.11 5318624 CHEMBL192159 BXGC0052668 n.a C24H32O7 ZIKZQHFSXRIGND-PGLIVBTDSA-N CC(=O)O[C@@H]1C(=O)[C@]2([C@@]([C@@H]1C(C)C)(C)CC[C@@]1(c3c2occ3[C@@H](CC1)OC(=O)C)C)O InChI=1S/C24H32O7/c1-12(2)17-19(31-14(4)26)20(27)24(28)21-18-15(11-29-21)16(30-13(3)25)7-8-22(18,5)9-10-23(17,24)6/h11-12,16-17,19,28H,7-10H2,1-6H3/t16-,17-,19+,22-,23+,24+/m1/s1 432.21 BXGC0052669 [(13R)-Labda-7,14-diene-13-yl]2-O-acetyl-alpha-L-rhamnopyranoside C28H46O6 IRJWZEBOFGAWIF-KHBQPQIGSA-N C=C[C@](O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)O)(CC[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C InChI=1S/C28H46O6/c1-9-27(7,34-25-24(33-19(4)29)23(31)22(30)18(3)32-25)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22-,23+,24+,25-,27-,28+/m0/s1 [(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate 478.33 44576001 CHEMBL482819 BXGC0052670 Cylindrocyclophane C2 C36H54Cl2O5 NEHSJAVXGQMVJK-JSTSWHIPSA-N CCCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Cl)Cl InChI=1S/C36H54Cl2O5/c1-4-5-13-26-14-8-6-11-23(2)18-25-19-29(39)34(30(40)20-25)27(16-10-17-33(37)38)15-9-7-12-24(3)36(43)28-21-31(41)35(26)32(42)22-28/h19-24,26-27,33,36,39-43H,4-18H2,1-3H3/t23-,24-,26-,27+,36+/m0/s1 636.33 46939426 CHEMBL1224863 BXGC0052671 n.a C26H26O10 IPBFNCOSMJEHAG-GOZZSVHWSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)c2c(c3)OC(C=C2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H26O10/c1-26(2)8-7-14-16(36-26)9-17-19(20(14)28)21(29)15(11-33-17)12-3-5-13(6-4-12)34-25-24(32)23(31)22(30)18(10-27)35-25/h3-9,11,18,22-25,27-28,30-32H,10H2,1-2H3/t18-,22-,23+,24-,25-/m1/s1 498.15 BXGC0052672 Amurensin C26H30O12 UNHHWEHQUUGKEE-QFMYSUFCSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2CCC(O)(C)C)oc(c(c3=O)O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O InChI=1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16?,18-,20+,22?,25-/m1/s1 3,5-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 534.17 44258795 BXGC0052673 n.a C19H30O3 REVXZRCVOUBLKK-VGEABAKLSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H](C2)O)C)C InChI=1S/C19H30O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17-,18-,19+/m1/s1 (3S,5R,8S,9S,10S,13R,14S,16S)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one 306.22 BXGC0052674 falcarindiol C17H24O2 QWCNQXNAFCBLLV-RCQSYPNMSA-N CCCCCCC/C=C\[C@@H](C#CC#C[C@H](C=C)O)O InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1 (3S,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol 260.18 6436239 CHEMBL425677 BXGC0052675 7-Hydroxy Aristolochic A C17H11NO8 UCLGCTLOEZZSLA-UHFFFAOYSA-N COc1c(O)ccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21) 9-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid 357.05 1941 DB02636 9AR 50306859 CHEMBL600828 BXGC0052676 n.a C30H22O7 AGYHUJLPTURBHW-DNQXCXABSA-N OCc1cc(O)c2c(c1)[C@@H](c1c(C2=O)c(O)ccc1)[C@@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O InChI=1S/C30H22O7/c1-13-8-17-23(15-4-2-6-19(32)25(15)29(36)27(17)21(34)9-13)24-16-5-3-7-20(33)26(16)30(37)28-18(24)10-14(12-31)11-22(28)35/h2-11,23-24,31-35H,12H2,1H3/t23-,24-/m1/s1 494.14 BXGC0052677 Clausine B C15H13NO4 MIFULDKBOSMXIS-UHFFFAOYSA-N COc1cc(OC)c2c(c1)c1cc(C=O)c(cc1[nH]2)O InChI=1S/C15H13NO4/c1-19-9-4-11-10-3-8(7-17)13(18)6-12(10)16-15(11)14(5-9)20-2/h3-7,16,18H,1-2H3 2-hydroxy-6,8-dimethoxy-9H-carbazole-3-carbaldehyde 271.08 5315949 BXGC0052678 (3R)-alpha-Methylene-3beta,6alpha-dihydroxy-3,8alpha-dimethyl-2,3,3abeta,4,5,6,7,8-octahydroazulene-5alpha-acetic acid 5,6-lactone C15H20O3 XRMJVTYQUFNCJQ-RPMKOLLGSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1C(=CC[C@@]1(C)O)[C@H](C2)C InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h4,8,11-13,17H,2,5-7H2,1,3H3/t8-,11+,12+,13+,15+/m0/s1 248.14 14021502 CHEMBL3593379 BXGC0052679 heitziethanoid B C48H88O3 AUUYOWKYLNLIJN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(cc1)O InChI=1S/C48H88O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-48(50)51-45-44-46-40-42-47(49)43-41-46/h40-43,49H,2-39,44-45H2,1H3 2-(4-hydroxyphenyl)ethyl tetracontanoate 712.67 102420151 BXGC0052680 flemiphilippinin D C25H28O6 ZTEYEFPSJPSRRA-UHFFFAOYSA-N CC(=CCc1c2OC(CC(=O)c2c(c(c1O)CC=C(C)C)O)c1ccc(cc1O)O)C InChI=1S/C25H28O6/c1-13(2)5-8-17-23(29)18(9-6-14(3)4)25-22(24(17)30)20(28)12-21(31-25)16-10-7-15(26)11-19(16)27/h5-7,10-11,21,26-27,29-30H,8-9,12H2,1-4H3 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 424.19 9979767 BXGC0052681 Tephropurpurin C24H24O7 BICKLHZENLKHGI-LXEULODHSA-N COc1cc2O[C@@H]3[C@H](c2c(c1C(=O)/C=C/c1ccccc1)O)[C@H](C(O3)(C)C)OC(=O)C InChI=1S/C24H24O7/c1-13(25)29-22-20-19-17(30-23(20)31-24(22,2)3)12-16(28-4)18(21(19)27)15(26)11-10-14-8-6-5-7-9-14/h5-12,20,22-23,27H,1-4H3/b11-10+/t20-,22-,23+/m1/s1 [(1R,3aS,8bR)-8-hydroxy-6-methoxy-2,2-dimethyl-7-[(E)-3-phenylprop-2-enoyl]-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-1-yl] acetate 424.15 10047971 CHEMBL457943 BXGC0052682 Hexacosyl (E)-ferulate C36H62O4 LMNZEDXMWAJKBB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(c(c1)OC)O InChI=1S/C36H62O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-40-36(38)30-28-33-27-29-34(37)35(32-33)39-2/h27-30,32,37H,3-26,31H2,1-2H3 hexacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 558.46 20980932 BXGC0052683 Macrostemonoside E C57H94O28 WUAJBQMHSCHIPY-GBEBWNAOSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(=C(O2)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O) InChI=1S/C57H94O28/c1-21(20-75-51-44(71)40(67)36(63)30(15-58)78-51)5-8-28-22(2)35-29(77-28)14-27-25-7-6-23-13-24(9-11-56(23,3)26(25)10-12-57(27,35)4)76-52-47(74)43(70)48(34(19-62)82-52)83-55-50(85-54-46(73)42(69)38(65)32(17-60)80-54)49(39(66)33(18-61)81-5 1226.59 11968717 BXGC0052684 glycyrrhizin C42H62O16 LPLVUJXQOOQHMX-YXKRSGAASA-K OC1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)[O-])O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2C(=O)C=C2[C@@]1(C)CC[C@@]1(C2C[C@](C)(CC1)C(=O)[O-])C)C)C InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,5 (2S,3S,4S,5R,6R)-6-[(2R,3R,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylat 819.38 90658718 BXGC0052685 nothoapiole C13H16O5 IWGPXDGGZYMDJF-UHFFFAOYSA-N C=CCc1c(OC)c(OC)c2c(c1OC)OCO2 InChI=1S/C13H16O5/c1-5-6-8-9(14-2)11(16-4)13-12(10(8)15-3)17-7-18-13/h5H,1,6-7H2,2-4H3 4,5,7-trimethoxy-6-prop-2-enyl-1,3-benzodioxole 252.1 185518 BXGC0052686 1-Methoxyoctane C9H20O RIAWWRJHTAZJSU-UHFFFAOYSA-N CCCCCCCCOC InChI=1S/C9H20O/c1-3-4-5-6-7-8-9-10-2/h3-9H2,1-2H3 1-methoxyoctane 144.15 70247 BXGC0052687 PURPURIN C23H22O6 QLKSLGRVBGVPPG-XODARUQUSA-N CC(=O)O[C@H]1[C@H]2[C@@H](OC1(C)C)Oc1c2c2O[C@@H](CC(=O)c2cc1)c1ccccc1 InChI=1S/C23H22O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-10,17,19,21-22H,11H2,1-3H3/t17-,19-,21-,22+/m0/s1 394.14 42607797 BXGC0052688 11-O-Methylcrinamine C18H21NO4 UKSCMUVGDNAJMN-JUKXBJQTSA-N CO[C@H]1CN2[C@@H]3[C@]1(C=C[C@@H](C3)OC)c1cc3OCOc3cc1C2 InChI=1S/C18H21NO4/c1-20-12-3-4-18-13-7-15-14(22-10-23-15)5-11(13)8-19(16(18)6-12)9-17(18)21-2/h3-5,7,12,16-17H,6,8-10H2,1-2H3/t12-,16-,17-,18-/m0/s1 315.15 101493050 BXGC0052689 Isoamericanol A C18H18O6 PPZYUSOIUGJLFB-OWOJBTEDSA-N OC/C=C/c1ccc2c(c1)OC(C(O2)CO)c1ccc(c(c1)O)O InChI=1S/C18H18O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-6,8-9,17-22H,7,10H2/b2-1+ 4-[2-(hydroxymethyl)-6-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol 330.11 11142093 BXGC0052690 Normorphine C16H17NO3 ONBWJWYUHXVEJS-YTPBOXJFSA-N O[C@H]1C=CC2[C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9?,10-,12+,15+,16+/m1/s1 (4R,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 271.12 5359401 BXGC0052691 Sarcovaganin C C28H44N2O2 VWQAUBJBEMSAFZ-QJRNPGCNSA-N C/C=C(/C(=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,14,18-23H,9-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,23-,27+,28+/m0/s1 (E)-N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 440.34 101726070 BXGC0052692 Lycodoline C16H25NO2 DBMXKPOCXQNWOQ-UHFFFAOYSA-N CC1CC2CC(=O)C3C4(C1)C2(O)CCCN4CCC3 InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-16(12,19)15(13,17)10-11/h11-13,19H,2-10H2,1H3 263.19 621853 BXGC0052693 n.a C55H79N7O14 JUQKYMGTTRNQNE-KCGDPEDASA-N CC[C@@H]([C@@H]1N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@H](CC)C)N2[C@H](OC)CC[C@@H](C2=O)N=C([C@@H](N=C([C@H]([C@H](OC1=O)C)N=C([C@H](N=C([C@@H](CO)OC)O)CCc1ccc(cc1)O)O)O)C[C@@H]1CC[C@H](C=C1)O)O)C InChI=1S/C55H79N7O14/c1-9-31(3)45-55(73)76-33(5)46(60-48(66)39(56-51(69)43(30-63)74-7)25-20-34-16-21-37(64)22-17-34)52(70)58-41(28-36-18-23-38(65)24-19-36)49(67)57-40-26-27-44(75-8)62(53(40)71)47(32(4)10-2)54(72)61(6)42(50(68)59-45)29-35-14-12-11-13-15-35 1061.57 BXGC0052694 Imbricatolic Acid C20H34O3 NSRKLZRKJJQJLD-BEUFEYIVSA-N OCC[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16-,17+,19+,20-/m0/s1 (1S,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 322.25 70688370 50155758 CHEMBL2048004 BXGC0052695 Trachylobane C20H32 JTJZAWZRQPNBLR-UHFFFAOYSA-N CC12CC34CC1C2CC4C1(C(CC3)C(C)(C)CCC1)C InChI=1S/C20H32/c1-17(2)7-5-8-18(3)15(17)6-9-20-11-14-13(10-16(18)20)19(14,4)12-20/h13-16H,5-12H2,1-4H3 272.25 521405 BXGC0052696 n.a C28H26BrN7O3 WILDJHDKEXXKQZ-PFQWSOAWSA-N Brc1ccc2c(c1)[nH]cc2[C@H]1[C@]2(Cc3c([C@@]41N(C)C(=O)N(C4=O)C)[nH]c1c3cccc1)N(C)C(=N)N(C2=O)C InChI=1S/C28H26BrN7O3/c1-33-23(37)27(35(3)25(33)30)12-17-15-7-5-6-8-19(15)32-22(17)28(24(38)34(2)26(39)36(28)4)21(27)18-13-31-20-11-14(29)9-10-16(18)20/h5-11,13,21,30-32H,12H2,1-4H3/b30-25+/t21-,27-,28+/m0/s1 587.13 BXGC0052697 n.a C27H32N2O6 VOVIXJKPXLCBEJ-WVYCKJFQSA-N C[C@@H]1CCCC[C@@H]([C@@H]2O[C@@]3(O[C@H]1[C@H](C(=O)c1[nH]ccc1)C)N(C(=O)C2)C(=O)c1c3c(O)ccc1)C InChI=1S/C27H32N2O6/c1-15-8-4-5-9-16(2)25(17(3)24(32)19-11-7-13-28-19)35-27-23-18(10-6-12-20(23)30)26(33)29(27)22(31)14-21(15)34-27/h6-7,10-13,15-17,21,25,28,30H,4-5,8-9,14H2,1-3H3/t15-,16+,17-,21+,25+,27-/m0/s1 480.23 BXGC0052698 (20S,24R)-Epoxydammarane-3Beta,25-Diol C30H52O3 RQBNSDSKUAGBOI-GGWQMWHBSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 460.39 11385662 CHEMBL523757 BXGC0052699 n.a C20H28O6 FWVAGSUOSCFWKC-VMQNNLSYSA-N CC(=CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H]1[C@@](C)(O)CC[C@H]2O)C)C InChI=1S/C20H28O6/c1-10(2)8-14(22)26-16-15-11(3)18(23)25-12(15)9-19(4)13(21)6-7-20(5,24)17(16)19/h8,12-13,15-17,21,24H,3,6-7,9H2,1-2,4-5H3/t12-,13+,15+,16-,17+,19-,20-/m0/s1 364.19 BXGC0052700 Celasdin B C30H50O3 ZGPGTQGECMDFNI-OJEITCFUSA-N OC[C@@]12CCC(C[C@H]2[C@]2([C@@](C[C@H]1O)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CCC(=O)[C@@H]3C)C)C)(C)C InChI=1S/C30H50O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)13-14-28(6)23-16-25(2,3)12-15-30(23,18-31)24(33)17-29(22,28)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23-,24+,26+,27-,28-,29+,30+/m0/s1 (4R,4aS,6aS,6aS,6bR,8R,8aS,12aS,14aS,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 458.38 10575883 BXGC0052701 2-[(2S)-2-Hydroxypropyl]-5-methyl-7-hydroxy-4H-1-benzopyran-4-one C13H14O4 ZYCNQWOKCMJKEZ-QMMMGPOBSA-N C[C@@H](Cc1cc(=O)c2c(o1)cc(cc2C)O)O InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3/t8-/m0/s1 7-hydroxy-2-[(2S)-2-hydroxypropyl]-5-methylchromen-4-one 234.09 45272307 CHEMBL571008 BXGC0052702 n.a C24H39NO2 BZACCZGEYNSNNQ-YVWZCDJWSA-N C/C=C/1\[C@H](O)C[C@@]2([C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C[C@@H](O)[C@@H](C2)N(C)C)C InChI=1S/C24H39NO2/c1-7-16-20(26)14-24(4)18-9-8-15-12-19(25(5)6)21(27)13-22(15,2)17(18)10-11-23(16,24)3/h7-8,17-21,26-27H,9-14H2,1-6H3/b16-7+/t17-,18+,19+,20+,21+,22-,23+,24-/m0/s1 373.3 BXGC0052703 NCGC00385311-01 C15H20O4 NGPDZEACIWDCKX-DHKWMEDESA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@@](C)(O)C=CC1=O)C InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15-/m0/s1 (3S,3aS,5aR,9S,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione 264.14 12443235 BXGC0052704 n.a C25H26O12 YMHNZLAKKRLTCY-IWJZGFJLSA-N OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)ccc1c2oc(=O)cc1 InChI=1S/C25H26O12/c1-32-15-8-12(3-5-13(15)35-25-21(31)20(30)19(29)16(9-26)36-25)22-17(10-27)34-24-14(33-22)6-2-11-4-7-18(28)37-23(11)24/h2-8,16-17,19-22,25-27,29-31H,9-10H2,1H3/t16-,17-,19-,20+,21-,22-,25+/m1/s1 518.14 BXGC0052705 n.a C49H78O19 MQBKZJIWLUYLMU-BQDKLNCHSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@]5(C(=C[C@@H]([C@@H]6[C@]5(C)CC[C@@H]5[C@@]6(C)CC[C@H](C5(C)C)O)OC)[C@H]4CC(C(=O)C3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O InChI=1S/C49H78O19/c1-21-30(53)32(55)35(58)41(64-21)67-38-25(19-50)65-40(37(60)34(38)57)63-20-26-31(54)33(56)36(59)42(66-26)68-43(61)49-15-14-47(7)22(23(49)17-44(2,3)29(52)18-49)16-24(62-9)39-46(6)12-11-28(51)45(4,5)27(46)10-13-48(39,47)8/h16,21,23-28,30- 970.51 BXGC0052706 2alpha-(3,4,5-Trihydroxyphenyl)-4beta-(benzylthio)-3,4-dihydro-2H-1-benzopyran-3alpha,5,7-triol C22H20O7S XCHZDDFXJYXEFZ-BDTNDASRSA-N O[C@H]1[C@H](Oc2c([C@@H]1SCc1ccccc1)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O InChI=1S/C22H20O7S/c23-13-8-14(24)18-17(9-13)29-21(12-6-15(25)19(27)16(26)7-12)20(28)22(18)30-10-11-4-2-1-3-5-11/h1-9,20-28H,10H2/t20-,21+,22-/m0/s1 (2R,3S,4S)-4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 428.09 93477121 BXGC0052707 n.a C20H30O8 GPHSJPVUEZFIDE-FYXRBSOFSA-N OC[C@@H]1O[C@H](O[C@]23C[C@H](C(=O)[C@@H]3[C@@](C3(C(=C2)C)CC3)(C)O)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11+,13+,14-,15+,16-,17-,18-,20-/m1/s1 398.19 BXGC0052708 Isolophanthin C C17H24O2 XETKGZSVCULURX-YQQAZPJKSA-N Oc1ccc2c(c1)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O InChI=1S/C17H24O2/c1-16(2)14-7-4-11-10-12(18)5-6-13(11)17(14,3)9-8-15(16)19/h5-6,10,14-15,18-19H,4,7-9H2,1-3H3/t14-,15-,17+/m0/s1 (2S,4aS,10aR)-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol 260.18 53494908 BXGC0052709 Vanicoside C C41H42O18 NKKOIXYEPDCYKT-BHKQRIGNSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C41H42O18/c1-23(43)55-38-37(52)35(50)30(20-42)56-40(38)59-41(22-54-33(48)18-9-25-4-13-28(45)14-5-25)39(57-34(49)19-10-26-6-15-29(46)16-7-26)36(51)31(58-41)21-53-32(47)17-8-24-2-11-27(44)12-3-24/h2-19,30-31,35-40,42,44-46,50-52H,20-22H2,1H3/b17-8+ [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 822.24 10724147 BXGC0052710 Hannokinol C19H24O4 GZVIQGVWSNEONZ-RTBURBONSA-N O[C@@H](C[C@@H](CCc1ccc(cc1)O)O)CCc1ccc(cc1)O InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2/t18-,19-/m1/s1 (3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol 316.17 11034432 246502 CHEMBL474475 BXGC0052711 8-hydroxyartemidin C13H12O3 KIVJBPPONQCANS-ZZXKWVIFSA-N CC/C=C/c1cc2cccc(c2c(=O)o1)O InChI=1S/C13H12O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h3-8,14H,2H2,1H3/b6-3+ 3-[(E)-but-1-enyl]-8-hydroxyisochromen-1-one 216.08 44575586 CHEMBL446590 BXGC0052712 Anthraflavicacid C14H8O4 APAJFZPFBHMFQR-UHFFFAOYSA-N Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H 2,6-dihydroxyanthracene-9,10-dione 240.04 6776 50101979 CHEMBL298398 BXGC0052713 n.a C58H92O27 OSUADRKIKXZNBU-LRWBFREHSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C[C@]3([C@@H]([C@]2(CO)C=O)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)C[C@H]2OC[C@H]([C@H]([C@@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO) InChI=1S/C58H92O27/c1-24-25(13-31-39(70)43(30(65)19-77-31)82-50-45(74)57(76,22-62)23-79-50)36(67)41(72)47(80-24)83-44-37(68)29(64)18-78-49(44)85-51(75)58-12-11-52(2,3)14-27(58)26-7-8-33-53(4)15-28(63)46(84-48-42(73)40(71)38(69)32(17-59)81-48)56(20-60,21-6 1220.58 BXGC0052714 Dalbergin C16H12O4 AZELSOYQOIUPBZ-UHFFFAOYSA-N COc1cc2oc(=O)cc(c2cc1O)c1ccccc1 InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3 6-hydroxy-7-methoxy-4-phenylchromen-2-one 268.07 442768 CHEMBL1829658 BXGC0052715 3-[2-O-(4-Hydroxy-trans-cinnamoyl)-4-O-(4-hydroxy-cis-cinnamoyl)-alpha-L-rhamnopyranosyloxy]-5,7,4'-trihydroxyflavone C39H32O14 KMOHJUXDKSMQOG-FLMBUOSDSA-N Oc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6-,17-7+/t20-,34+,35-,38+,39-/m0/s1 [(2S,3R,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 724.18 49822437 BXGC0052716 beta-amyrin palmitate C46H80O2 VFSRKCNYYCXRGI-JWDOTDQPSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36-,37-,38+,39-,43+,44-,45+,46+/m0/s1 [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate 664.62 13915599 CHEMBL455449 BXGC0052717 Physalin X C28H30O10 YANMOPNMEHOFDO-DXVLWJAJSA-N O[C@@H]1CC(=O)[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3([C@]42[C@@H]2[C@@]1(OC[C@@H]1[C@@]2(C)C[C@H]3OC1=O)C(=O)O4)C)C InChI=1S/C28H30O10/c1-23-10-18-25(3)28-20(23)27(22(33)38-28,35-11-16(23)19(31)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)21(32)37-25/h4-5,8,13-16,18,20,29,34H,6-7,9-11H2,1-3H3/t13-,14-,15+,16-,18+,20-,23+,24-,25-,26-,27+,28-/m0/s1 526.18 102319017 BXGC0052718 Eupteleasaponin III C63H100O29 NXVUJICAIOHVBL-WKBDDNEHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(=C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[ InChI=1S/C63H100O29/c1-24-11-16-63(58(80)92-56-44(76)40(72)38(70)31(20-64)85-56)18-17-61(7)27(28(63)19-24)9-10-34-60(6)14-13-35(59(4,5)33(60)12-15-62(34,61)8)87-53-47(79)49(30(67)23-82-53)89-57-51(91-54-43(75)39(71)36(68)25(2)83-54)46(78)50(32(21-65)86-57 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hy 1320.64 10677957 BXGC0052719 Rhynchospermin C22H22O7 KONYWOHBNGVQST-UHFFFAOYSA-N COc1cc(O)c2c(c1CC=C(C)C)oc(c(c2=O)O)c1ccc(c(c1)O)OC InChI=1S/C22H22O7/c1-11(2)5-7-13-17(28-4)10-15(24)18-19(25)20(26)21(29-22(13)18)12-6-8-16(27-3)14(23)9-12/h5-6,8-10,23-24,26H,7H2,1-4H3 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)chromen-4-one 398.14 13896029 BXGC0052720 Phelligridin D C20H12O8 KKEIHFGUYDHUBS-HNQUOIGGSA-N Oc1ccc(cc1O)/C=C/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O InChI=1S/C20H12O8/c21-13-4-2-9(5-14(13)22)1-3-10-6-17-18(20(26)27-10)11-7-15(23)16(24)8-12(11)19(25)28-17/h1-8,21-24H/b3-1+ 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione 380.05 10339712 CHEMBL218423 BXGC0052721 n.a C15H19BrO ZVDYTGRFTGJTLL-QMRJKOCLSA-N C#C/C=C\[C@@H]1/C=C\C/C=C\C[C@@H](O1)[C@H](CC)Br InChI=1S/C15H19BrO/c1-3-5-10-13-11-8-6-7-9-12-15(17-13)14(16)4-2/h1,5,7-11,13-15H,4,6,12H2,2H3/b9-7-,10-5-,11-8-/t13-,14+,15-/m1/s1 294.06 BXGC0052722 n.a C40H30O25 SERARGSAQXIXJK-CQUIOFPRSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)[C@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C40H30O25/c41-15-1-10(2-16(42)26(15)49)35(55)60-9-23-33(63-39(59)14-8-22(48)32-25(14)24-13(38(58)62-32)7-21(47)29(52)30(24)53)34(64-36(56)11-3-17(43)27(50)18(44)4-11)31(54)40(61-23)65-37(57)12-5-19(45)28(51)20(46)6-12/h1-7,14,23,31,33-34,40-47,49 910.11 BXGC0052723 n.a C43H52N2O18 HDYDLPHIKADNNA-ODZBHSGWSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)CCc2cnc(c3c2c2ccccc2[nH]3)C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C(=O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C43H52N2O18/c1-4-19-21(24(38(54)55)16-58-40(19)62-42-36(52)34(50)32(48)28(14-46)60-42)11-10-18-13-44-27(31-30(18)22-8-6-7-9-26(22)45-31)12-23-20(5-2)41(59-17-25(23)39(56)57-3)63-43-37(53)35(51)33(49)29(15-47)61-43/h4-9,13,16-17,19-21,23,28-29,32- 884.32 BXGC0052724 (2S)-Euchrenone A7 C20H20O5 JJOUBYOHNYJCOU-IBGZPJMESA-N CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1O)O)C InChI=1S/C20H20O5/c1-11(2)3-5-14-16(22)8-7-15-18(24)10-19(25-20(14)15)13-6-4-12(21)9-17(13)23/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-/m0/s1 (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 340.13 44593508 50251006 CHEMBL457686 BXGC0052725 delta-Amorphene C15H24 FUCYIEXQVQJBKY-HIFRSBDPSA-N CC1=C[C@@H]2C(=C(C)CC[C@@H]2C(C)C)CC1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15+/m1/s1 (1R,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene 204.19 12306054 BXGC0052726 n.a C33H54O3 ZPHHXFGAKLJWRL-BOPUOTGQSA-N CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC(=O)[C@]2([C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C InChI=1S/C33H54O3/c1-21(34)36-26-12-13-30(7)22(28(26,4)5)11-14-31(8)23(30)19-25(35)33(10)24-20-27(2,3)15-16-29(24,6)17-18-32(31,33)9/h22-24,26H,11-20H2,1-10H3/t22-,23+,24-,26+,29-,30+,31+,32+,33+/m1/s1 498.41 BXGC0052727 n.a C28H30O6 IUCQPLXKIAOHNZ-LJQANCHMSA-N CC(CC(=O)c1c(O)cc2c(c1O)[C@@H](c1ccccc1)C1=C(O2)C(C)(C)C(=O)C(C1=O)(C)C)C InChI=1S/C28H30O6/c1-14(2)12-16(29)20-17(30)13-18-21(23(20)31)19(15-10-8-7-9-11-15)22-24(32)27(3,4)26(33)28(5,6)25(22)34-18/h7-11,13-14,19,30-31H,12H2,1-6H3/t19-/m1/s1 462.2 BXGC0052728 QUADRANOSIDE I C36H58O10 YFVXYEDHMANDIJ-UOLGNBMWSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@H]3[C@@H]3[C@](CC2)(C)[C@]2(C)C[C@@H](O)[C@@H]4[C@]([C@H]2CC3)(C)C[C@H]([C@@H](C4(C)C)O)O)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H58O10/c1-17(2)18-10-11-36(31(44)46-30-27(42)26(41)25(40)22(16-37)45-30)13-12-34(6)19(24(18)36)8-9-23-33(5)14-21(39)29(43)32(3,4)28(33)20(38)15-35(23,34)7/h18-30,37-43H,1,8-16H2,2-7H3/t18-,19+,20+,21+,22+,23+,24+,25+,26-,27+,28-,29-,30-,33+,34 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7R,7aR,9R,10R,11aR,11bR,13aR,13bR)-7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a 650.4 10416826 CHEMBL510768 BXGC0052729 Isochanoclavin C16H20N2O SAHHMCVYMGARBT-UXBLZVDNSA-N CNC1Cc2c[nH]c3c2c(C1/C=C(/CO)\C)ccc3 InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+ (E)-2-methyl-3-[4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol 256.16 5374930 BXGC0052730 n.a C20H32O2 OGDKBMIXPVDZEL-CFSBILQPSA-N OC[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CC[C@]([C@@H]1O)(C)C=C)C InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(17(18)22)7-8-16-19(3,13-21)10-6-11-20(15,16)4/h5,7,15-17,21-22H,1,6,8-13H2,2-4H3/t15-,16-,17+,18-,19-,20+/m0/s1 304.24 122181510 CHEMBL3590336 BXGC0052731 Dulcisxanthone E C28H32O6 PWWHMSASQNNPJB-LICLKQGHSA-N C/C(=C\Cc1c(O)cc2c(c1O)c(=O)c1c(o2)c(CC=C(C)C)c(c(c1)O)O)/CCC=C(C)C InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-18-21(29)14-23-24(26(18)32)27(33)20-13-22(30)25(31)19(28(20)34-23)11-9-16(3)4/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+ 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-5-(3-methylbut-2-enyl)xanthen-9-one 464.22 11655638 BXGC0052732 n.a C35H54O9 UHDLSEIMWUMGBH-AIFXNBKTSA-N CO[C@H]1C[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@H]([C@@H]3C2=CC(=O)OC2)OC(=O)CC(C)C)C)C)O[C@@H]([C@@H]1O)C InChI=1S/C35H54O9/c1-19(2)13-29(37)44-27-17-35(39)25-8-7-22-15-23(43-30-16-26(40-6)32(38)20(3)42-30)9-11-33(22,4)24(25)10-12-34(35,5)31(27)21-14-28(36)41-18-21/h14,19-20,22-27,30-32,38-39H,7-13,15-18H2,1-6H3/t20-,22-,23-,24+,25-,26+,27-,30+,31+,32+,33+,34 618.38 BXGC0052733 9-hexadecenal C16H30O QFPVVMKZTVQDTL-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCC=O InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7- (Z)-hexadec-9-enal 238.23 5364643 BXGC0052734 Solanidine C27H43NO JVKYZPBMZPJNAJ-OQFNDJACSA-O O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2[NH+]3C[C@H](CC2)C)C)C1)C InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 398.34 25244262 BXGC0052735 solanidine C27H43NO JVKYZPBMZPJNAJ-OQFNDJACSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 397.33 65727 CHEMBL1980466 BXGC0052736 Octanedioic acid C8H14O4 TYFQFVWCELRYAO-SHGRYJKJSA-N O[14C](=O)CCCCCC[14C](=O)O InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/i7+2,8+2 octanedioic acid 174.09 10035160 BXGC0052737 Calamenone C14H22O2 ZPXYQKMXCQAADS-URSAFCLMSA-N O[C@H]1C[C@@H]2C[C@@]31[C@H](C)CCC3C(C2=O)(C)C InChI=1S/C14H22O2/c1-8-4-5-10-13(2,3)12(16)9-6-11(15)14(8,10)7-9/h8-11,15H,4-7H2,1-3H3/t8-,9-,10?,11+,14-/m1/s1 222.16 91747434 BXGC0052738 DEPD C21H20O8 YVCVYCSAAZQOJI-FTNBBQJZSA-N COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18+,19-/m0/s1 (5R,5aR,8aS,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 400.12 456051 CHEMBL3349967 BXGC0052739 neoisoliquiritin C21H22O9 XQWFHGOIUZFQPJ-XETXNTDKSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19-,20-,21-/m1/s1 (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one 418.13 22524410 BXGC0052740 Tetrahydroionol C13H26O UZWOWEPOVKVMEL-UHFFFAOYSA-N CC(CCC1C(C)CCCC1(C)C)O InChI=1S/C13H26O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10-12,14H,5-9H2,1-4H3 4-(2,2,6-trimethylcyclohexyl)butan-2-ol 198.2 107272 BXGC0052741 (?)-Crispine E C15H24N4O2 FRROOMGFBCWJRP-LBPRGKRZSA-N COc1cc2[C@H](CCCNC(=N)N)NCCc2cc1OC InChI=1S/C15H24N4O2/c1-20-13-8-10-5-7-18-12(4-3-6-19-15(16)17)11(10)9-14(13)21-2/h8-9,12,18H,3-7H2,1-2H3,(H4,16,17,19)/t12-/m0/s1 2-[3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propyl]guanidine 292.19 24823534 BXGC0052742 bruceantinol B C29H36O13 HPJCIKYCFBCHLF-IVOVFOCPSA-N CC(=O)OC(/C(=C/C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](OC3)(C(=O)O)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=C(C(=O)C1)O)C)C)O)/C)(C)C InChI=1S/C29H36O13/c1-11(26(4,5)42-13(3)30)7-17(32)41-20-22-28-10-39-29(22,25(37)38)23(35)19(34)21(28)27(6)9-15(31)18(33)12(2)14(27)8-16(28)40-24(20)36/h7,14,16,19-23,33-35H,8-10H2,1-6H3,(H,37,38)/b11-7+/t14-,16+,19+,20+,21+,22+,23-,27-,28+,29-/m0/s1 592.22 23656477 CHEMBL251342 BXGC0052743 Vitexdoin C C19H16O5 TWPBLWBNALQAFO-UHFFFAOYSA-N COc1cc2ccc(c(c2cc1O)c1ccc(c(c1)OC)O)C=O InChI=1S/C19H16O5/c1-23-17-8-12(5-6-15(17)21)19-13(10-20)4-3-11-7-18(24-2)16(22)9-14(11)19/h3-10,21-22H,1-2H3 7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde 324.1 44478949 CHEMBL1079038 BXGC0052744 artemisin C15H18O4 LUHMMHZLDLBAKX-UHFFFAOYSA-N OC1CC2(C)C=CC(=O)C(=C2C2C1C(C)C(=O)O2)C InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3 4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione 262.12 621620 50417938 CHEMBL1673435 BXGC0052745 Malassezindole B C21H17N3O4 GRSYCGMRONDEOH-UWJYYQICSA-N OC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@](C(=N1)O)(O)c1c[nH]c2c1cccc2 InChI=1S/C21H17N3O4/c25-19(26)17-9-13-11-5-1-4-8-16(11)23-18(13)21(28,20(27)24-17)14-10-22-15-7-3-2-6-12(14)15/h1-8,10,17,22-23,28H,9H2,(H,24,27)(H,25,26)/t17-,21-/m0/s1 (2S,5S)-5-hydroxy-5-(1H-indol-3-yl)-4-oxo-1,2,3,6-tetrahydroazepino[4,5-b]indole-2-carboxylic acid 375.12 101746398 BXGC0052746 n.a C19H22O4 QCBADAYUZALFHP-CHWSQXEVSA-N C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc2c(c1)OCO2 InChI=1S/C19H22O4/c1-12(7-14-3-5-16(20)17(21)9-14)13(2)8-15-4-6-18-19(10-15)23-11-22-18/h3-6,9-10,12-13,20-21H,7-8,11H2,1-2H3/t12-,13-/m1/s1 314.15 BXGC0052747 Phthalic acid, heptyl tridec-2-yn-1-yl ester C28H42O4 IIAHWPBEYQIBEQ-UHFFFAOYSA-N CCCCCCCCCCC#CCOC(=O)c1ccccc1C(=O)OCCCCCCC InChI=1S/C28H42O4/c1-3-5-7-9-10-11-12-13-14-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-15-8-6-4-2/h17-18,21-22H,3-15,19,23-24H2,1-2H3 1-O-heptyl 2-O-tridec-2-ynyl benzene-1,2-dicarboxylate 442.31 6423517 BXGC0052748 n.a C25H36O2 CIPWTUUCAJDQRQ-XIGLMXCVSA-N CC(=O)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C InChI=1S/C25H36O2/c1-16(5-6-17(2)26)21-9-10-22-20-8-7-18-15-19(27)11-13-24(18,3)23(20)12-14-25(21,22)4/h5-6,15-16,20-23H,7-14H2,1-4H3/b6-5+/t16-,20+,21-,22+,23+,24+,25-/m1/s1 368.27 BXGC0052749 ACMC-20mwvh C20H16O6 DQUXXEYAJDQQTP-UHFFFAOYSA-N O=C1OCC(=C1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8H,5-6,9-11H2 3,4-bis(1,3-benzodioxol-5-ylmethyl)-2H-furan-5-one 352.09 11851336 BXGC0052750 Neobavachalcone C17H14O5 CMPZYNFZRHFABH-QPJJXVBHSA-N O=Cc1cc(C(=O)/C=C/c2ccc(cc2)O)c(cc1OC)O InChI=1S/C17H14O5/c1-22-17-9-16(21)14(8-12(17)10-18)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+ 4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxybenzaldehyde 298.08 5320052 BXGC0052751 n.a C48H78O20 NNWMHSNRRWMMBI-FNHHZUJPSA-N OC[C@H]1O[C@@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)C[C@@H](O)[C@@H]5[C@]6(C)C[C@H]([C@@H]([C@@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-6 974.51 BXGC0052752 (1S,2R,5R,6S,7S,8S,10R)-6-Hydroxy-2-Ethoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide C17H24O5 YXYLQALWYQEJAY-LAMAJPJRSA-N CCO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H]([C@@H]2O)C(=C)C(=O)O1)C InChI=1S/C17H24O5/c1-5-21-11-7-12(18)17(4)14(11)8(2)6-10-13(15(17)19)9(3)16(20)22-10/h8,10-11,13-15,19H,3,5-7H2,1-2,4H3/t8-,10+,11-,13-,14-,15+,17-/m1/s1 (3aS,5R,5aS,6R,8aR,9S,9aS)-6-ethoxy-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione 308.16 54669753 CHEMBL1911132 BXGC0052753 Rabdokunmin C C20H30O5 LHIPFIWSRZRQBF-CQUQCLBPSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1 350.21 14563762 CHEMBL511464 BXGC0052754 n.a C30H48O5 OXVUXGFZHDKYLS-WWQMZGJXSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@](C)(O)[C@@H](C)CC1)C(=O)O)C InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19+,20-,21+,22+,23+,26-,27+,28+,29-,30-/m0/s1 488.35 BXGC0052755 Mitorubrinol C21H18O8 NXJNWGPNUAVXHT-YEFOHOTDSA-N OC/C=C/C1=CC2=CC(=O)[C@@](C(=O)C2=CO1)(C)OC(=O)c1c(C)cc(cc1O)O InChI=1S/C21H18O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-10,22-24H,5H2,1-2H3/b4-3+/t21-/m1/s1 [(7R)-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate 398.1 11990358 CHEMBL3609760 BXGC0052756 (5S,6R,7S,8S)-Goniotriol C13H14O5 AWCDBKHWVKLXEE-XYJRDEOASA-N O=C1C=C[C@@H]([C@@H](O1)[C@H]([C@H](c1ccccc1)O)O)O InChI=1S/C13H14O5/c14-9-6-7-10(15)18-13(9)12(17)11(16)8-4-2-1-3-5-8/h1-7,9,11-14,16-17H/t9-,11-,12-,13+/m0/s1 (2R,3S)-2-[(1S,2S)-1,2-dihydroxy-2-phenylethyl]-3-hydroxy-2,3-dihydropyran-6-one 250.08 26496963 BXGC0052757 schizonepetin C10H14O3 LBNWZGLSMCTAQB-LHLIQPBNSA-N C[C@@H]1CCC2=C(C(=O)O[C@@]2(C1)O)C InChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3/t6-,10-/m1/s1 (6R,7aR)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one 182.09 86575555 BXGC0052758 (+)-Goniobutenolide A C13H12O4 XDLSRIVPCBODNQ-RJSMLTLRSA-N O[C@H]([C@@H](c1ccccc1)O)/C=C\1/C=CC(=O)O1 InChI=1S/C13H12O4/c14-11(8-10-6-7-12(15)17-10)13(16)9-4-2-1-3-5-9/h1-8,11,13-14,16H/b10-8-/t11-,13+/m0/s1 (5Z)-5-[(2S,3R)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one 232.07 10998863 CHEMBL3774532 BXGC0052759 Vermelone C10H10O3 AQTKGZASUQVMEJ-SSDOTTSWSA-N O[C@H]1CC(=O)c2c(C1)cccc2O InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2/t7-/m1/s1 (3R)-3,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one 178.06 11789771 BXGC0052760 Spinasterol C29H48O JZVFJDZBLUFKCA-DPEUBMHLSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CCC2[C@]1(C)CCC1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26?,27?,28+,29-/m1/s1 (3S,5S,10S,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 412.37 9909622 BXGC0052761 3beta-[2-O-(3-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyl)-alpha-L-arabinopyranosyloxy]-23-hydroxylupa-20(29)-ene-28-oic acid C47H76O17 LJYQTVLTBUPBBR-GBAKFTNNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC[C@H]4[C@@]3(C)CC[C@@]3([C@@H]4[C@@H](CC3)C(=C)C)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C47H76O17/c1-21(2)23-10-15-47(42(57)58)17-16-45(6)24(30(23)47)8-9-28-43(4)13-12-29(44(5,20-49)27(43)11-14-46(28,45)7)62-41-38(32(52)25(50)19-59-41)64-40-36(56)37(31(51)22(3)60-40)63-39-35(55)34(54)33(53)26(18-48)61-39/h22-41,48-56H,1,8-20H2,2-7H3 (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethy 912.51 11542508 CHEMBL507905 BXGC0052762 orantine C28H36N4O4 ASCIWXOCZAWSON-RNJDCESWSA-N Oc1ccc(cc1)[C@@H]1Oc2c3[C@H]1C(=O)N1CCCCNCCCN[C@H](c(c3)cc2)CC(=NCCC1)O InChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26+,27-/m0/s1 492.27 126326 BXGC0052763 Sandaracopimaradienediol C20H32O2 OJSKJQFODPKTBT-APNJTCTJSA-N C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O InChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19+,20-/m0/s1 (1R,2S,4aR,4bS,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-ol 304.24 12313649 CHEMBL463903 BXGC0052764 Oxotuberostemonine C22H31NO5 AQNPGXKKPJKNFG-PXEDUFHISA-N CC[C@H]1[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@]32C2=C1CCCCN2[C@@H](C3)[C@H]1OC(=O)[C@H](C1)C InChI=1S/C22H31NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(25)27-16)10-22(19(14)23)17(18(13)24)12(3)21(26)28-22/h11-13,15-18,24H,4-10H2,1-3H3/t11-,12-,13+,15-,16-,17-,18-,22-/m0/s1 389.22 101593022 BXGC0052765 Trigonostemine C C21H15N3O3 KXSXMTWFKGXALP-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1C(=O)c1c(O)[nH]c2c1cccc2 InChI=1S/C21H15N3O3/c1-27-11-6-7-12-13-8-9-22-19(18(13)23-16(12)10-11)20(25)17-14-4-2-3-5-15(14)24-21(17)26/h2-10,23-24,26H,1H3 357.11 136196557 CHEMBL1957110 BXGC0052766 alpha-Sanshool C16H25NO SBXYHCVXUCYYJT-VJDFNWHISA-N C/C=C/C=C/C=C/CC/C=C\C(=NCC(C)C)O InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8+,13-12- (2Z,6E,8E,10E)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide 247.19 5321101 BXGC0052767 hunnemanine C20H21NO5 RSMSJQDBPYSXHH-UHFFFAOYSA-N COc1ccc2c(c1O)CN(C)CCc1c(C(=O)C2)cc2OCOc2c1 InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)16(22)7-12-3-4-17(24-2)20(23)15(12)10-21/h3-4,8-9,23H,5-7,10-11H2,1-2H3 355.14 1275589 BXGC0052768 Matteucinol 7-glucoside C24H28O10 HPXOUFFMSLZOLE-WUQIJIJDSA-N OC[C@H]1O[C@@H](Oc2c(C)c3O[C@@H](CC(=O)c3c(c2C)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H28O10/c1-10-18(27)17-14(26)8-15(12-4-6-13(31-3)7-5-12)32-23(17)11(2)22(10)34-24-21(30)20(29)19(28)16(9-25)33-24/h4-7,15-16,19-21,24-25,27-30H,8-9H2,1-3H3/t15-,16+,19+,20-,21+,24-/m0/s1 (2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 476.17 10457684 BXGC0052769 Garcinol C38H50O6 QDKLRKZQSOQWJQ-SMDXAGPFSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m0/s1 602.36 CHEMBL502489 BXGC0052770 n.a C20H21NO6 QHLDPWBFSQRVLN-LBPRGKRZSA-N COc1c2O[C@@H](Cc2c(c2c1n(C)c1c(c2=O)cccc1O)O)C(O)(C)C InChI=1S/C20H21NO6/c1-20(2,25)12-8-10-17(24)13-15(19(26-4)18(10)27-12)21(3)14-9(16(13)23)6-5-7-11(14)22/h5-7,12,22,24-25H,8H2,1-4H3/t12-/m0/s1 371.14 BXGC0052771 (3R)-2,2-Dimethyl-3-hydroxy-5-[[(2E)-3,7-dimethyl-2,6-octadienyl]oxy]-7-hydroxy-8-acetyl-3,4-dihydro-2H-1-benzopyran C23H32O5 IMDQZWHHGFLYHI-XMUSRXTASA-N C/C(=C\COc1cc(O)c(c2c1C[C@@H](O)C(O2)(C)C)C(=O)C)/CCC=C(C)C InChI=1S/C23H32O5/c1-14(2)8-7-9-15(3)10-11-27-19-13-18(25)21(16(4)24)22-17(19)12-20(26)23(5,6)28-22/h8,10,13,20,25-26H,7,9,11-12H2,1-6H3/b15-10+/t20-/m1/s1 1-[(3R)-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]ethanone 388.22 24770580 CHEMBL255920 BXGC0052772 Cynanchone A C18H16O6 ZAZXGLBDSGEYQK-UHFFFAOYSA-N CC(=O)c1ccc(c(c1O)c1ccc2c(c1O)OC2(C)C(=O)C)O InChI=1S/C18H16O6/c1-8(19)10-5-7-13(21)14(15(10)22)11-4-6-12-17(16(11)23)24-18(12,3)9(2)20/h4-7,21-23H,1-3H3 1-[3-(8-acetyl-5-hydroxy-8-methyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)-2,4-dihydroxyphenyl]ethanone 328.09 101687172 BXGC0052773 n.a C30H50O3 FJWBJRHZAIQCNQ-NOUUSBATSA-N OC[C@]1(C)C[C@H]2[C@H]([C@@]3([C@H]1C[C@@H](O)CC3)C)CC=C1[C@@]2(C)[C@H](C)C[C@@]2([C@H]1CC(C[C@H]2O)(C)C)C InChI=1S/C30H50O3/c1-18-13-29(6)22(14-26(2,3)16-25(29)33)21-9-8-20-23(30(18,21)7)15-27(4,17-31)24-12-19(32)10-11-28(20,24)5/h9,18-20,22-25,31-33H,8,10-17H2,1-7H3/t18-,19+,20-,22+,23+,24+,25-,27+,28-,29-,30-/m1/s1 458.38 BXGC0052774 Sambucilate C46H78O4 DCFFXRHWUWIAHM-XVLYEGEHSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@H](O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C InChI=1S/C46H78O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(49)50-38-31-37(48)46(9)36(42(38,4)5)25-27-45(8)41(46)35(47)30-34-40-33(3)32(2)24-26-43(40,6)28-29-44(34,45)7/h30,32-33,36-38,40-41,48H,10-29,31H2,1-9H3/t32-,33+,36+,37+,38+,40+,41+,43-,44-, [(1S,3S,4aS,6aR,6bS,8aR,11R,12S,12aR,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] hexadecanoate 694.59 54753312 BXGC0052775 DQPQHEZYSQLQOQ-UHFFFAOYSA-N C15H22 DQPQHEZYSQLQOQ-UHFFFAOYSA-N CC(=C)C1C=CC2=CCCC(C2(C1)C)C InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7-9,12-13H,1,5-6,10H2,2-4H3 1,8a-dimethyl-7-prop-1-en-2-yl-2,3,7,8-tetrahydro-1H-naphthalene 202.17 91710361 BXGC0052776 Carvone oxide C10H14O2 YGMNGQDLUQECTO-UJNFCWOMSA-N CC(=C)[C@H]1CC(=O)[C@@]2([C@H](C1)O2)C InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9-,10+/m0/s1 (1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-5-one 166.1 11030188 BXGC0052777 15-Hexadecenoic acid C16H30O2 HVODZEXFHPAFHB-UHFFFAOYSA-N C=CCCCCCCCCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18) hexadec-15-enoic acid 254.22 11680418 BXGC0052778 7-Methoxyisochamanetin C23H20O5 CTWWMDVPBXRLBM-IBGZPJMESA-N COc1cc2O[C@@H](CC(=O)c2c(c1Cc1ccccc1O)O)c1ccccc1 InChI=1S/C23H20O5/c1-27-20-13-21-22(18(25)12-19(28-21)14-7-3-2-4-8-14)23(26)16(20)11-15-9-5-6-10-17(15)24/h2-10,13,19,24,26H,11-12H2,1H3/t19-/m0/s1 (2S)-5-hydroxy-6-[(2-hydroxyphenyl)methyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 376.13 70698153 BXGC0052779 n.a C16H20O6 VKCBFLWECIFSKY-NXSYQRQQSA-N CO[C@H]1C(=O)O[C@@H](c2c1c1CCC(Oc1c(c2O)O)(C)C)C InChI=1S/C16H20O6/c1-7-9-10(14(20-4)15(19)21-7)8-5-6-16(2,3)22-13(8)12(18)11(9)17/h7,14,17-18H,5-6H2,1-4H3/t7-,14-/m1/s1 308.13 BXGC0052780 (+)-Sativene C15H24 VOBBUADSYROGAT-KLDMJIFRSA-N CC([C@H]1CC[C@@]2(C3C1C(CC3)C2=C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14?,15+/m1/s1 204.19 25203247 BXGC0052781 2-Methoxy-4-hydroxyphenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside C20H22O12 UZOATHPAXZHSRF-UVNCQSPWSA-N COc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C20H22O12/c1-29-13-6-9(21)2-3-12(13)31-20-18(27)17(26)16(25)14(32-20)7-30-19(28)8-4-10(22)15(24)11(23)5-8/h2-6,14,16-18,20-27H,7H2,1H3/t14-,16-,17+,18-,20-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2-methoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 454.11 102442447 BXGC0052782 E-1,7,11-Triene-4,5,9-trithiadodeca-9,9-dioxide C9H14O2S3 UFGMMYQIOIJRNR-WEVVVXLNSA-N C=CCSSC/C=C/S(=O)(=O)CC=C InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,9H,1-2,6-8H2/b9-5+ (E)-3-(prop-2-enyldisulfanyl)-1-prop-2-enylsulfonylprop-1-ene 250.02 5322033 BXGC0052783 1-Methyl-3-isopropoxy cyclohexane C10H20O LXJQGSJHOKQAPO-UHFFFAOYSA-N CC1CCCC(C1)OC(C)C InChI=1S/C10H20O/c1-8(2)11-10-6-4-5-9(3)7-10/h8-10H,4-7H2,1-3H3 1-methyl-3-propan-2-yloxycyclohexane 156.15 5319690 BXGC0052784 pingbeininoside C34H57NO8 CXACCEOTKMZDPQ-YCZVTURLSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4C3CC[C@]3([C@H]4C[C@H]([C@@H]3[C@@H]([C@H]3CCC(CN3C)(C)O)C)O)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H57NO8/c1-18(24-10-11-32(2,41)17-35(24)5)27-25(37)15-23-21-7-6-19-14-20(8-12-33(19,3)22(21)9-13-34(23,27)4)42-31-30(40)29(39)28(38)26(16-36)43-31/h6,18,20-31,36-41H,7-17H2,1-5H3/t18-,20?,21-,22?,23+,24-,25-,26-,27+,28-,29+,30-,31-,32?,33+,34+/ (2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 607.41 131458 BXGC0052785 Oxosparteine C15H24N2O YQMWQSMYVPLYDI-REWJHTLYSA-N O=C1[C@@H]2C[C@H]([C@@H]3N1CCCC3)CN1[C@@H]2CCCC1 InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13+,14+/m0/s1 248.19 12306747 BXGC0052786 rubianol-g C30H46O4 LKBSFVITHXLCDA-MEKJSECDSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C InChI=1S/C30H46O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8-10,17,19-22,24-25,31-33H,11-16H2,1-7H3/t19-,20-,21+,22-,24-,25+,27+,28-,29+,30+/m0/s1 (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,13,13b-decahydro-1H-cyclopenta[a]chrysen-9-one 470.34 637433 BXGC0052787 Xanthoxylol C20H20O6 VBIRCRCPHNUJAS-WZBLMQSHSA-N COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m0/s1 4-[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol 356.13 5315338 BXGC0052788 n.a C29H48O CMQUZVIEHACIBO-QJZFPKQVSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H]([C@H]2C[C@@H]2[C@H](C(C)C)C)C)C)C1)C InChI=1S/C29H48O/c1-17(2)18(3)23-16-24(23)19(4)25-9-10-26-22-8-7-20-15-21(30)11-13-28(20,5)27(22)12-14-29(25,26)6/h7,17-19,21-27,30H,8-16H2,1-6H3/t18-,19+,21-,22-,23+,24+,25+,26-,27-,28-,29+/m0/s1 412.37 BXGC0052789 Volkensiflavone C30H20O10 YOGANETYFUQWIM-LMSSTIIKSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m0/s1 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 540.11 5480834 BXGC0052790 Coronarian C12H18N2O12 VDUXCWJUZIOGJA-JPXBYFMYSA-N O=C(OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)CCN(=O)=O)CCN(=O)=O InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(12(19)25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2/t6-,9-,10+,11-,12+/m1/s1 [(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate 382.09 441560 BXGC0052791 salireposide C20H22O9 UQCOPGRRWQCCFR-BFMVXSJESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-13(22)8-12(14)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate 406.13 117440 CHEMBL464611 BXGC0052792 n.a C29H50O4 LGXBJXQQHGNJEP-VIIQLXMASA-N CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)OC(=O)C)O)C)C InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)22-12-15-29(32)24-17-26(33-20(4)30)25-16-21(31)10-13-27(25,5)23(24)11-14-28(22,29)6/h18-19,21-26,31-32H,7-17H2,1-6H3/t19-,21+,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1 462.37 BXGC0052793 Androstane-3,17-diol C19H32O2 CBMYJHIOYJEBSB-MFXFBURESA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1 (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 292.24 446934 AON BXGC0052794 ALPHA-SELINENE C15H24 OZQAPQSEYFAMCY-QLFBSQMISA-N CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1 (3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene 204.19 10856614 BXGC0052795 phrymarolin I C24H24O11 ZGBQEJGNORPNKC-PDLWQGAHSA-N COc1cc2OCOc2cc1O[C@@H]1OC[C@H]2[C@@]1(CO[C@@H]2c1cc2OCOc2cc1OC)OC(=O)C InChI=1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22-,23+,24-/m1/s1 [(3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate 488.13 442932 BXGC0052796 Taxchinin E C42H48O12 GYHMHLLTYRDKBW-VUUOGKCUSA-N O=C(O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)C(=C)[C@@H](O)C[C@@H]1OC(=O)C)C)OC(=O)C)C(O)(C)C)/C=C/c1ccccc1 InChI=1S/C42H48O12/c1-23-30(46)21-32(50-25(3)43)41(8)35(23)37(51-26(4)44)42(40(6,7)49)22-31(53-33(47)20-19-28-15-11-9-12-16-28)24(2)34(42)36(38(41)52-27(5)45)54-39(48)29-17-13-10-14-18-29/h9-20,30-32,35-38,46,49H,1,21-22H2,2-8H3/b20-19+/t30-,31-,32-,35-,3 [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate 744.31 10462754 BXGC0052797 n.a C24H22O10 ZALWQDMGCOQFHV-DDGJFGSGSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occc3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1 InChI=1S/C24H22O10/c25-12-18-21(29)22(30)23(34-19(28)7-6-13-4-2-1-3-5-13)24(33-18)32-14-10-16(27)20-15(26)8-9-31-17(20)11-14/h1-11,18,21-25,27,29-30H,12H2/b7-6+/t18-,21-,22+,23-,24-/m1/s1 470.12 BXGC0052798 5-Meo-Dmt C13H18N2O ZSTKHSQDNIGFLM-UHFFFAOYSA-N COc1ccc2c(c1)c(CCN(C)C)c[nH]2 InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine 218.14 1832 DB14010 30707 CHEMBL7257 BXGC0052799 n.a C18H16O7 WQCDSSUBTJIBOY-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(O)c(cc2O)OC InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-11(20)8-15(24-3)17(21)18(16)25-13/h4-8,20-21H,1-3H3 2-(3,4-dimethoxyphenyl)-5,8-dihydroxy-7-methoxychromen-4-one 344.09 18542126 BXGC0052800 n.a C31H50O6 RFCWIDTZVWTUPH-FPLUOKDJSA-N COC(=O)[C@@]12CC[C@H]([C@@]([C@H]2C2=C[C@H]([C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)O)(C)O)C InChI=1S/C31H50O6/c1-17-9-12-31(25(35)37-8)14-13-28(5)18(22(31)30(17,7)36)15-19(32)23-27(4)16-20(33)24(34)26(2,3)21(27)10-11-29(23,28)6/h15,17,19-24,32-34,36H,9-14,16H2,1-8H3/t17-,19-,20-,21+,22-,23-,24+,27+,28-,29-,30-,31+/m1/s1 518.36 BXGC0052801 2',4'-Dihydroxy-3'-[(2E)-3,7-dimethyl-2,6-octadienyl]-6'-methoxychalcone C26H30O4 PKNGEQDEJRDPJZ-KJYWYCLQSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1)O)C/C=C(/CCC=C(C)C)\C InChI=1S/C26H30O4/c1-18(2)9-8-10-19(3)13-15-21-23(28)17-24(30-4)25(26(21)29)22(27)16-14-20-11-6-5-7-12-20/h5-7,9,11-14,16-17,28-29H,8,10,15H2,1-4H3/b16-14+,19-13+ (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-methoxyphenyl]-3-phenylprop-2-en-1-one 406.21 23656471 CHEMBL255070 BXGC0052802 n-Propyl sec-butyl disulfide C7H16S2 KHTNPVYWCGRQEA-UHFFFAOYSA-N CCCSSC(CC)C InChI=1S/C7H16S2/c1-4-6-8-9-7(3)5-2/h7H,4-6H2,1-3H3 2-(propyldisulfanyl)butane 164.07 521902 BXGC0052803 n.a C32H52O5 BOBKMOVMARCKQK-OHRISXMOSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H]([C@@]1(C)CO)OC)O)C)C InChI=1S/C32H52O5/c1-19-11-14-32(27(35)37-8)16-15-30(5)21(25(32)20(19)2)9-10-24-28(3)17-22(34)26(36-7)29(4,18-33)23(28)12-13-31(24,30)6/h9,19-20,22-26,33-34H,10-18H2,1-8H3/t19-,20+,22-,23-,24-,25+,26+,28+,29+,30-,31-,32+/m1/s1 516.38 BXGC0052804 2,3,4-trimethylbenzaldehyde C10H12O RPZOPDOUASNMNP-UHFFFAOYSA-N O=Cc1ccc(c(c1C)C)C InChI=1S/C10H12O/c1-7-4-5-10(6-11)9(3)8(7)2/h4-6H,1-3H3 2,3,4-trimethylbenzaldehyde 148.09 2752597 BXGC0052805 n.a C12H18O SSDLCRAPQKJETK-ZJNQMXKESA-N CC(=O)/C=C(/[C@H]1CCC(=CC1)C)\C InChI=1S/C12H18O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4,8,12H,5-7H2,1-3H3/b10-8+/t12-/m1/s1 178.14 BXGC0052806 trans-2,4-decadienal C10H16O JZQKTMZYLHNFPL-ANYPYVPJSA-N CCCCCC=C/C=C/C=O InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6?,9-8+ (2E)-deca-2,4-dienal 152.12 86736649 BXGC0052807 Metasequirin E C19H22O7 VMDUTECRPCIIII-AXUOBQJMSA-N COc1cc(ccc1O)[C@H]([C@H]1OC[C@H]([C@H]1c1ccc(c(c1)OC)O)O)O InChI=1S/C19H22O7/c1-24-15-7-10(3-5-12(15)20)17-14(22)9-26-19(17)18(23)11-4-6-13(21)16(8-11)25-2/h3-8,14,17-23H,9H2,1-2H3/t14-,17-,18-,19+/m1/s1 (3S,4R,5S)-5-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)oxolan-3-ol 362.14 51040472 CHEMBL1689210 BXGC0052808 Yadanzioside J C32H44O17 WVPARSYXLBZOEY-TUWGSULGSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(O)(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3/t11-,12-,14+,15+,18+,19-,20 700.26 101659163 BXGC0052809 Hypholomine B C26H18O10 CGMQDMKDINCGOB-NJYVMNEESA-N Oc1cc(=O)oc(c1)[C@@H]1[C@H](Oc2c1c(=O)oc(c2)/C=C/c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C26H18O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,23,25,27-31H/b4-1+/t23-,25+/m0/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro[3,2-c]pyran-4-one 490.09 54730031 CHEMBL1682260 BXGC0052810 5-[[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]amino]-3-methyl-imidazole-2,4-dione C21H19N5O4 MQJROUNNFORFQI-UHFFFAOYSA-N Oc1ccc(cc1)Cc1nc(n(c1)Cc1ccc(cc1)O)N=C1N=C(N(C1=O)C)O InChI=1S/C21H19N5O4/c1-25-19(29)18(24-21(25)30)23-20-22-15(10-13-2-6-16(27)7-3-13)12-26(20)11-14-4-8-17(28)9-5-14/h2-9,12,27-28H,10-11H2,1H3,(H,22,23,24,30) 5-[[1,4-bis[(4-hydroxyphenyl)methyl]imidazol-2-yl]amino]-3-methylimidazole-2,4-dione 405.14 135454102 BXGC0052811 n.a C35H44O8 HEQHKIYIPQMWBL-CIPJZLJOSA-N CCCC(=O)c1c(O)c(CC2=C(O)[C@@](C(=C(C2=O)C(=O)C)O)(C)C/C=C(/CCC=C(C)C)\C)c2c(c1O)C=CC(O2)(C)C InChI=1S/C35H44O8/c1-9-11-25(37)27-28(38)22-15-16-34(6,7)43-31(22)23(29(27)39)18-24-30(40)26(21(5)36)33(42)35(8,32(24)41)17-14-20(4)13-10-12-19(2)3/h12,14-16,38-39,41-42H,9-11,13,17-18H2,1-8H3/b20-14+/t35-/m1/s1 592.3 BXGC0052812 n.a C34H41ClN2O7 XFXOMGLTDWTPTP-SEZBCZDQSA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)CCN=C1O)CC(C)C)[C@@H](/C=C/c1ccccc1)C InChI=1S/C34H41ClN2O7/c1-22(2)19-30-34(41)44-28(23(3)13-14-24-9-6-5-7-10-24)11-8-12-31(38)37-27(33(40)36-18-17-32(39)43-30)21-25-15-16-29(42-4)26(35)20-25/h5-10,12-16,20,22-23,27-28,30H,11,17-19,21H2,1-4H3,(H,36,40)(H,37,38)/b12-8+,14-13+/t23-,27-,28+,30+ (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 624.26 10371754 BXGC0052813 Steponine C20H23NO4 JPZIEDNXIGBQCY-KKSFZXQISA-O COc1cc2c(cc1O)CC[N@@+]1([C@H]2Cc2ccc(c(c2C1)O)OC)C InChI=1S/C20H23NO4/c1-21-7-6-13-9-17(22)19(25-3)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1 (7S,13aS)-2,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3,9-diol 342.17 15432819 BXGC0052814 n.a C16H28 LJYGUONSIAIOJB-IJEWVQPXSA-N C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(C)(C)C InChI=1S/C16H28/c1-8-16(7)10-9-13(15(4,5)6)11-14(16)12(2)3/h8,13-14H,1-2,9-11H2,3-7H3/t13-,14+,16-/m1/s1 220.22 BXGC0052815 cembrene A C20H32 VWSPQDDPRITBAM-KPGNMOGWSA-N C/C/1=C\C[C@@H](CC/C(=C/CC/C(=C/CC1)/C)/C)C(=C)C InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1 272.25 5281384 CHEMBL518765 BXGC0052816 4alpha-Methyl-5alpha-ergost-22-en-3beta-ol C29H50O DGJHBFBQAQKVKB-GSQFFBPDSA-N CC([C@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h8-9,18-27,30H,10-17H2,1-7H3/b9-8+/t19-,20+,21-,22-,23+,24-,25-,26-,27-,28+,29-/m0/s1 (3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 101611233 BXGC0052817 hallolactone A C19H22O6 WXJASYTWXBVSQZ-ZGCHELHOSA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H]3O[C@H]3[C@@H]([C@]3([C@@H]1C(C2)OC3=O)C)O InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3/t10?,13-,14+,15-,16-,18+,19+/m0/s1 346.14 3084841 BXGC0052818 Angustiamarin C26H30O13 YZIHSPLEUDRBMV-PMSFWTMUSA-N OC[C@H]1O[C@@H](OC2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O InChI=1S/C26H30O13/c1-3-14-24(36-12-15-23(32)35-9-8-26(14,15)33)39-25-21(31)20(30)22(18(11-27)37-25)38-19(29)7-5-13-4-6-16(28)17(10-13)34-2/h3-7,10,12,14,18,20-22,24-25,27-28,30-31,33H,1,8-9,11H2,2H3/b7-5+/t14-,18+,20-,21+,22-,24?,25-,26+/m0/s1 [(2R,3R,4S,5R,6S)-6-[[(4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 550.17 11968682 BXGC0052819 Dehydronantenine C20H19NO4 WJGFWJOXVNVISL-UHFFFAOYSA-N COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C InChI=1S/C20H19NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3 337.13 151328 BXGC0052820 n.a C29H50O BTWZXBLQTPSGAR-AWFZETLFSA-N OCC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@H](C)C(=CC2)C)C)C)C(C)C InChI=1S/C29H50O/c1-19(2)22-12-14-29(8)24(27(22,6)17-18-30)10-9-23-25-21(4)20(3)11-13-26(25,5)15-16-28(23,29)7/h11,19,21-25,30H,9-10,12-18H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1 414.39 BXGC0052821 Inumakilactone A glucoside C24H30O13 QGWDZDZECYBAPW-RBECHLIJSA-N OC[C@H]1O[C@@H](O[C@H]([C@H]2OC(=O)C=C3[C@]42O[C@@H]4[C@H]2OC(=O)[C@@]4(C2C3(C)[C@H]2O[C@H]2[C@@H]4O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14-18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14-,15?,16-,17+,18-,19+,20+,22?,23+,24+/m0/s1 526.17 42618712 BXGC0052822 (8alpha,9beta,13alpha,14beta,17alpha,18beta)-21,21-Dimethyl-29,30-dinorgammacerane-2alpha,3beta,22alpha-triol triacetate C36H58O6 ZNECCNSCNFGMRJ-KDFZDDFKSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1OC(=O)C)(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC([C@@H]1OC(=O)C)(C)C)C InChI=1S/C36H58O6/c1-21(37)40-25-20-34(9)26(32(6,7)30(25)42-23(3)39)15-17-36(11)28(34)13-12-27-33(8)19-18-31(4,5)29(41-22(2)38)24(33)14-16-35(27,36)10/h24-30H,12-20H2,1-11H3/t24-,25-,26+,27+,28+,29-,30+,33-,34+,35+,36+/m1/s1 [(2R,3R,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-3,9-diacetyloxy-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicen-2-yl] acetate 586.42 21574583 BXGC0052823 2alpha-acetoxy-1alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran C38H40O10 ZKSJYLLIQBNONM-MYQHGJAJSA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1O)(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C InChI=1S/C38H40O10/c1-23-20-29(45-24(2)39)31(40)37(22-44-33(41)25-14-8-5-9-15-25)30(46-34(42)26-16-10-6-11-17-26)21-28-32(38(23,37)48-36(28,3)4)47-35(43)27-18-12-7-13-19-27/h5-19,23,28-32,40H,20-22H2,1-4H3/t23-,28-,29+,30+,31+,32-,37-,38-/m1/s1 656.26 16109790 CHEMBL387146 BXGC0052824 arbusculin A C15H22O3 BVRDNJZFYKHRJQ-CWFCOSEVSA-N C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)CCC1)C InChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m0/s1 (3aS,5aR,9R,9aS,9bS)-9-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 250.16 160153 CHEMBL446602 BXGC0052825 n.a C30H50O2 HECQZXMHUDPGOZ-OXQZXVSNSA-N O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@](C2)(C)C/C=C/C(O)(C)C)C)C1(C)C InChI=1S/C30H50O2/c1-25(2,32)14-9-15-27(5)16-19-30(8)23-12-10-21-22(11-13-24(31)26(21,3)4)29(23,7)18-17-28(30,6)20-27/h9-10,14,22-24,31-32H,11-13,15-20H2,1-8H3/b14-9+/t22-,23+,24+,27-,28+,29+,30-/m1/s1 442.38 BXGC0052826 n.a C8H13NO3 ZPMSJPDTFABBSV-KZLJYQGOSA-N O=C1O[C@H]([C@@H]([C@H]1N=C(O)C)C)C InChI=1S/C8H13NO3/c1-4-5(2)12-8(11)7(4)9-6(3)10/h4-5,7H,1-3H3,(H,9,10)/t4-,5-,7+/m0/s1 171.09 130923601 BXGC0052827 Revandchinone 4 C33H48O7 ABZUEKDPGNIZLP-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOC1(O)c2cc(O)cc(c2C(=O)c2c1cc(CO)cc2O)O InChI=1S/C33H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40-33(39)26-19-24(23-34)20-28(36)30(26)32(38)31-27(33)21-25(35)22-29(31)37/h19-22,34-37,39H,2-18,23H2,1H3 1,3,8,10-tetrahydroxy-6-(hydroxymethyl)-10-octadecoxyanthracen-9-one 556.34 5320942 BXGC0052828 n.a C42H30O9 NESNOMLNDJUFBJ-REHCWOSQSA-N Oc1ccc(cc1)[C@@H]1Oc2c3[C@H]1c1cc(O)cc4c1[C@H]([C@H](O4)c1cccc(c1)O)c1c4[C@@H](c3cc(c2)O)[C@H](Oc4cc(c1)O)c1cccc(c1)O InChI=1S/C42H30O9/c43-22-9-7-19(8-10-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-4-2-6-24(45)12-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-1-5-23(44)11-20/h1-18,37-48H/t37-,38-,39-,40+,41-,42-/m1/s1 678.19 BXGC0052829 n.a C15H20O3 FEBNZIAHNAHIEF-SNVBAGLBSA-N OCC(c1ccc2c(c1C)[C@H](C)CC=C2)(CO)O InChI=1S/C15H20O3/c1-10-4-3-5-12-6-7-13(11(2)14(10)12)15(18,8-16)9-17/h3,5-7,10,16-18H,4,8-9H2,1-2H3/t10-/m1/s1 248.14 BXGC0052830 n.a C26H34O5 CQCNPEVRQMVQSM-NYBKKNBDSA-N O=C1C=CC(=O)[C@@]2(C1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CCC[C@]1(C)C(=O)OC3 InChI=1S/C26H34O5/c1-22-11-7-18-23(2)9-4-10-25(18,15-30-21(23)29)17(22)8-12-24(3)19(22)14-26(31-24)13-16(27)5-6-20(26)28/h5-6,17-19H,4,7-15H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-,26+/m0/s1 426.24 BXGC0052831 atalafoline C17H17NO6 SMZNQRJKSRSJJH-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c1c(n2C)c(OC)c(cc1)OC InChI=1S/C17H17NO6/c1-18-9-7-10(19)16(23-3)15(21)12(9)14(20)8-5-6-11(22-2)17(24-4)13(8)18/h5-7,19,21H,1-4H3 1,3-dihydroxy-2,5,6-trimethoxy-10-methylacridin-9-one 331.11 5487955 BXGC0052832 n.a C20H20O5 VPLBRJKVBQFZMH-UHFFFAOYSA-N COc1cc2oc(cc2c(c1CC=C(C)C)O)c1ccc(cc1O)O InChI=1S/C20H20O5/c1-11(2)4-6-14-17(24-3)10-19-15(20(14)23)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3 340.13 BXGC0052833 n.a C22H28O14 WFYFOXSDFJBMRW-UHFXDIRSSA-N OC[C@H]1O[C@H](Oc2ccc(cc2O)/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](C[C@H]2O)(O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H28O14/c23-8-14-16(28)17(29)18(30)20(35-14)34-13-3-1-9(5-10(13)24)2-4-15(27)36-19-11(25)6-22(33,21(31)32)7-12(19)26/h1-5,11-12,14,16-20,23-26,28-30,33H,6-8H2,(H,31,32)/b4-2+/t11-,12-,14-,16-,17+,18-,19-,20+,22+/m1/s1 516.15 BXGC0052834 swerchirin C15H12O6 GNSHHHWDGOHNPC-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1OC InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-10(20-2)4-3-8(16)13(15)14(12)18/h3-6,16-17H,1-2H3 1,8-dihydroxy-3,5-dimethoxyxanthen-9-one 288.06 5281660 BXGC0052835 Methoxy matteucin C18H16O6 ZCCFCTIEGKENDS-UHFFFAOYSA-N COc1ccc(c(c1)c1cc(=O)c2c(o1)c(C)c(c(c2O)C)O)O InChI=1S/C18H16O6/c1-8-16(21)9(2)18-15(17(8)22)13(20)7-14(24-18)11-6-10(23-3)4-5-12(11)19/h4-7,19,21-22H,1-3H3 5,7-dihydroxy-2-(2-hydroxy-5-methoxyphenyl)-6,8-dimethylchromen-4-one 328.09 5319463 BXGC0052836 n.a C22H26N2O3 XDTFSZHOQUGCHL-HQWTWNTFSA-O COC(=[O+])C1=C2[N-]c3c([C@@]42[C@@H]2C[C@H]1/C(=C\C)/C[N@@+]2(CC4)C)cccc3OC InChI=1S/C22H26N2O3/c1-5-13-12-24(2)10-9-22-15-7-6-8-16(26-3)19(15)23-20(22)18(21(25)27-4)14(13)11-17(22)24/h5-8,14,17H,9-12H2,1-4H3/p+1/b13-5-/t14-,17-,22+,24-/m0/s1 367.2 BXGC0052837 Atractyloside C30H46O16S2.2K IUCNQFHEWLYECJ-UAPRPQGYSA-L OCC1OC(O[C@@H]2C[C@@H](C(=O)[O-])[C@@H]3[C@](C2)(C)[C@@H]2CCC4C[C@@]2(CC3)[C@@H](O)C4=C)C(C(C1OS(=O)(=O)[O-])OS(=O)(=O)O)OC(=O)CC(C)C.[K+].[K+] InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);; 724.21 5702200 BXGC0052838 Echinocidin B C15H24O3 XEIBLVWXVKKEQP-IUBWNAFWSA-N OCC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(O)[C@H](O)C2)C)(C)C InChI=1S/C15H24O3/c1-13(2)5-9-4-10(8-16)15(18)12(17)7-14(15,3)11(9)6-13/h4,9,11-12,16-18H,5-8H2,1-3H3/t9-,11+,12-,14-,15+/m1/s1 (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]indene-2,2a-diol 252.17 11414087 BXGC0052839 Dictyopterene A C11H18 UZAYYMIBUZEMAI-IJUHFESZSA-N CCCC/C=C/[C@H]1C[C@@H]1C=C InChI=1S/C11H18/c1-3-5-6-7-8-11-9-10(11)4-2/h4,7-8,10-11H,2-3,5-6,9H2,1H3/b8-7+/t10-,11-/m0/s1 (1R,2R)-1-ethenyl-2-[(E)-hex-1-enyl]cyclopropane 150.14 10898871 BXGC0052840 n.a C15H18O4 YGMIBVIKXJJQQJ-MDJAENNKSA-N C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@H]1[C@@H](CC2=C)O InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11-,12+,13+,14-/m1/s1 262.12 BXGC0052841 arnebinol C16H20O2 BSXTWYDVYNXVHH-YKNDAMCPSA-N C/C/1=C\Cc2cc(OC/C(=C/CC1)/C)ccc2O InChI=1S/C16H20O2/c1-12-4-3-5-13(2)11-18-15-8-9-16(17)14(10-15)7-6-12/h5-6,8-10,17H,3-4,7,11H2,1-2H3/b12-6+,13-5+ (3E,7E)-4,8-dimethyl-10-oxabicyclo[9.3.1]pentadeca-1(14),3,7,11(15),12-pentaen-14-ol 244.15 5281558 BXGC0052842 n.a C53H84O21 VSWXIKJDYJMVEU-ODVNIDMOSA-N CC[C@@H]([C@@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@](O2)(OC)CCC(=C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O)C InChI=1S/C53H84O21/c1-10-24(3)38(57)47(64)70-35-22-67-50(46(45(35)69-27(6)55)73-49-44(63)41(60)39(58)26(5)68-49)72-36-18-29(56)17-28-11-12-30-31(52(28,36)8)14-15-51(7)32(30)19-33-37(51)25(4)53(65-9,74-33)16-13-23(2)21-66-48-43(62)42(61)40(59)34(20-54)71-4 1056.55 BXGC0052843 Myrtanyl acetate C12H20O2 UWHRPSXEBAXLDR-UHFFFAOYSA-N CC(=O)OCC1CCC2CC1C2(C)C InChI=1S/C12H20O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h9-11H,4-7H2,1-3H3 (6,6-dimethyl-4-bicyclo[3.1.1]heptanyl)methyl acetate 196.15 119852 BXGC0052844 23,24-dihydrocucurbitacin F C30H48O7 VVBWBGOEAVGFTN-PLAHCOOKSA-N O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H](C2C(C(=O)CCC(O)(C)C)(O)C)O)C)C([C@@H]1O)(C)C InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18+,19-,20+,23?,24-,27+,28-,29+,30?/m1/s1 (2S,3S,8S,9R,10R,13R,14S,16R)-17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one 520.34 54747446 BXGC0052845 Dihydroisoalantolactone C15H22O2 YYJRTJYCOMIDIC-GGAZOKNXSA-N C=C1CCC[C@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1C)C InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+/m0/s1 (3S,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one 234.16 6451323 CHEMBL486423 BXGC0052846 Corylifol C C20H18O5 MXLIDQIPMAHDLB-UHFFFAOYSA-N CC(=CCc1c(O)ccc2c1oc(cc2=O)c1ccc(c(c1)O)O)C InChI=1S/C20H18O5/c1-11(2)3-5-13-15(21)8-6-14-17(23)10-19(25-20(13)14)12-4-7-16(22)18(24)9-12/h3-4,6-10,21-22,24H,5H2,1-2H3 2-(3,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)chromen-4-one 338.12 91886689 BXGC0052847 iditol C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N OC[C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 (2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol 182.08 5460044 BXGC0052848 tetracosyl caffeate C33H56O4 VMRFEDBTCSVDGN-IMVLJIQESA-N CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O InChI=1S/C33H56O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-37-33(36)27-25-30-24-26-31(34)32(35)29-30/h24-27,29,34-35H,2-23,28H2,1H3/b27-25+ tetracosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 516.42 5320239 233115 BXGC0052849 Euphobiasteroid C32H40O8 SDGDWRYYHQOQOJ-OIKBQNAVSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](OC(=O)C)[C@@]1(CC[C@H]3[C@@H](/C=C(/C2=O)\C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29+,31+,32+/m0/s1 552.27 10626539 BXGC0052850 macranthoidin A C59H96O27 VUEGHZSQVJADCO-UGZFTLGKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)O)(C)C)[C@@H InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-5 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydro 1236.61 14564503 BXGC0052851 Seneciphyllin C18H23NO5 FCEVNJIUIMLVML-UUILKARUSA-N C/C=C/1\CC(=C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3 InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+ 333.16 5368888 BXGC0052852 Securixanthone A C15H12O7 KUNUETKBUPYSON-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1OC)O InChI=1S/C15H12O7/c1-20-14-6(16)3-4-8-11(14)12(18)10-9(22-8)5-7(17)15(21-2)13(10)19/h3-5,16-17,19H,1-2H3 1,3,7-trihydroxy-2,8-dimethoxyxanthen-9-one 304.06 5323522 BXGC0052853 (2S,3S)-(-)-Glucodistylin C21H22O12 FVQOMEDMFUMIMO-FHVPTPGYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19+,20-,21+/m1/s1 (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 466.11 3035567 CHEMBL2332679 BXGC0052854 n.a C58H94O6 JSJZMFCPDIARRB-IOFVILOSSA-N CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C=C\C=C/CCCC)COC(=O)CCCCCCC/C=C\C/C=C\C=C\CCCC InChI=1S/C58H94O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-24,26-31,55H,4-12,25,32-54H2,1-3H3/b16-13+,17-14- 886.71 BXGC0052855 n.a C15H24O2 SJGLRUGQQJDJDC-TZMYRKPTSA-N CCCCC/C=C\C[C@H]([C@@H](C/C=C\C#C)O)O InChI=1S/C15H24O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,6,9-11,14-17H,3,5,7-8,12-13H2,1H3/b10-6-,11-9-/t14-,15-/m1/s1 236.18 BXGC0052856 Ophiopogonanone D C20H18O7 QPCIWGFEBZQOQN-UHFFFAOYSA-N COc1c2C(=O)C(COc2c(c(c1C)O)C=O)Cc1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c1-10-17(22)13(7-21)20-16(19(10)24-2)18(23)12(8-25-20)5-11-3-4-14-15(6-11)27-9-26-14/h3-4,6-7,12,22H,5,8-9H2,1-2H3 3-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-methoxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde 370.11 11003181 BXGC0052857 n.a C56H42O11 YYKOAHPNURGNEH-OAPWRRNMSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc3c(c2[C@@H]2[C@H]1c1c([C@H]2c2ccccc2)c(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O)[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O InChI=1S/C56H42O11/c57-32-12-6-27(7-13-32)44-48-40(65)25-42-50(46(31-20-37(62)23-38(63)21-31)56(67-42)29-10-16-34(59)17-11-29)54(48)51-43(26-4-2-1-3-5-26)47-39(64)24-41-49(53(47)52(44)51)45(30-18-35(60)22-36(61)19-30)55(66-41)28-8-14-33(58)15-9-28/h1-25,4 890.27 BXGC0052858 Butylacrolein C7H12O NDFKTBCGKNOHPJ-UHFFFAOYSA-N CCCCC=CC=O InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3 hept-2-enal 112.09 17167 BXGC0052859 gnidilatidin C37H44O10 CGSGRJNIABXQJQ-CAAOHEDASA-N CCCCC/C=C/C=C/C12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1 InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,26+, 648.29 6440205 CHEMBL3943353 BXGC0052860 (6S)-3-Methoxy-6alpha,7alpha-bis(hydroxymethyl)-8beta-(3-methoxy-4-hydroxyphenyl)-5,6,7,8-tetrahydro-2-naphthol C20H24O6 OGFXBIXJCWAUCH-AFBRZQFHSA-N OC[C@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15+,20+/m1/s1 (6S,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol 360.16 12311071 BXGC0052861 (E,3S,5R)-5-ethoxy-1-(4-hydroxyphenyl)-7-phenyl-hept-6-en-3-ol C21H26O3 IADMDBFYOJAYAV-SJSVYFIFSA-N CCO[C@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccccc1 InChI=1S/C21H26O3/c1-2-24-21(15-11-17-6-4-3-5-7-17)16-20(23)14-10-18-8-12-19(22)13-9-18/h3-9,11-13,15,20-23H,2,10,14,16H2,1H3/b15-11+/t20-,21-/m0/s1 4-[(E,3S,5R)-5-ethoxy-3-hydroxy-7-phenylhept-6-enyl]phenol 326.19 10616133 CHEMBL478570 BXGC0052862 Sibiricinone D C21H34O5 NZPBUNQOXRUEEE-XZIAOLDNSA-N CO[C@@H]1OC[C@]2(C1)CC[C@@]1(O2)[C@H](C)C(=O)[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)O InChI=1S/C21H34O5/c1-13-15(22)16(23)17-18(2,3)7-6-8-19(17,4)21(13)10-9-20(26-21)11-14(24-5)25-12-20/h13-14,16-17,23H,6-12H2,1-5H3/t13-,14-,16-,17+,19+,20-,21-/m1/s1 366.24 15726754 BXGC0052863 Scandoside methyl ester C17H24O11 WSGPLSDARZNMCW-QCHXYZBOSA-N OCC1=C[C@@H](C2C1C(OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10?,11?,12+,13-,14+,16?,17-/m0/s1 methyl (5S)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 404.13 11968747 BXGC0052864 (5R,6S,8S,9Z)-3,6,10-Trimethyl-4-oxo-8-methoxy-4,5,6,7,8,11-hexahydrocyclodeca[b]furan-5-ol acetate C18H24O5 DCFSJMWNJKXQCQ-UYFSGCAKSA-N CO[C@@H]1/C=C(/C)\Cc2occ(c2C(=O)[C@@H]([C@H](C1)C)OC(=O)C)C InChI=1S/C18H24O5/c1-10-6-14(21-5)8-11(2)18(23-13(4)19)17(20)16-12(3)9-22-15(16)7-10/h6,9,11,14,18H,7-8H2,1-5H3/b10-6-/t11-,14+,18+/m0/s1 [(5R,6S,8S,9Z)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl] acetate 320.16 101149318 BXGC0052865 6'-O-Acethylharpagoside C26H32O12 JHIOBWIINQKNQK-ALYBRUQQSA-N CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C/c2ccccc2)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H32O12/c1-14(27)35-13-16-19(30)20(31)21(32)23(36-16)37-24-22-25(2,12-17(28)26(22,33)10-11-34-24)38-18(29)9-8-15-6-4-3-5-7-15/h3-11,16-17,19-24,28,30-33H,12-13H2,1-2H3/b9-8+/t16-,17-,19-,20+,21-,22-,23+,24+,25+,26-/m1/s1 [(1S,4aS,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate 536.19 6325458 BXGC0052866 Tetrahydrocorysamine C20H19NO4 UKIOTQZYKUPESG-UHFFFAOYSA-N CC1C2N(CCc3c2cc2OCOc2c3)Cc2c1ccc1c2OCO1 InChI=1S/C20H19NO4/c1-11-13-2-3-16-20(25-10-22-16)15(13)8-21-5-4-12-6-17-18(24-9-23-17)7-14(12)19(11)21/h2-3,6-7,11,19H,4-5,8-10H2,1H3 337.13 5321847 BXGC0052867 Hexadecanoic acid C16H29O2 XBUPCLXNEIRAEX-UHFFFAOYSA-N CC[CH-]C[CH-]C[CH-]CCCCCCCCC(=O)O InChI=1S/C16H29O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3,5,7H,2,4,6,8-15H2,1H3,(H,17,18)/q-3 hexadecanoic acid 253.22 5326436 BXGC0052868 skullcapflavone II C19H18O8 GMQFOKBGMKVUQZ-UHFFFAOYSA-N COc1cccc(c1c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC)O InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxychromen-4-one 374.1 124211 CHEMBL465561 BXGC0052869 gardaloside C16H22O9 KGDIDCUROGOWDM-WDALVHIASA-N O=CC1=CO[C@H]([C@H]2[C@@H]1C[C@@H](C2=C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H22O9/c1-6-9(19)2-8-7(3-17)5-23-15(11(6)8)25-16-14(22)13(21)12(20)10(4-18)24-16/h3,5,8-16,18-22H,1-2,4H2/t8-,9+,10-,11-,12-,13+,14-,15+,16+/m1/s1 (1S,4aS,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde 358.13 11631807 BXGC0052870 n.a C30H26O11 HLOYODWMNGTCGH-WLIZDUGGSA-N Oc1cc(O)c(c(c1)O)C[C@@H]1Oc2c([C@@H]1c1ccc(c(c1)O)O)c1O[C@H]([C@H](Cc1c(c2)O)O)c1ccc(c(c1)O)O InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27+,29-/m0/s1 562.15 BXGC0052871 Cyclohexane, - C31H62 DLFCYTDOKTZLIJ-UHFFFAOYSA-N CCCCCCCCCCCCC(C1CCCCC1)CCCCCCCCCCCC InChI=1S/C31H62/c1-3-5-7-9-11-13-15-17-19-22-26-30(31-28-24-21-25-29-31)27-23-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29H2,1-2H3 pentacosan-13-ylcyclohexane 434.49 138811 BXGC0052872 n.a C21H34O3 LPLVHEIZIMARCP-AKJFJKTASA-N OC/C=C(\CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)/C InChI=1S/C21H34O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h11,17-18,22H,2,6-10,12-14H2,1,3-5H3/b15-11-/t17-,18+,20+,21-/m0/s1 334.25 BXGC0052873 wistariasaponin D C47H74O17 ZNWGBWWXJAYIOM-HMAPMRIXSA-N OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1=O)(C)C)C)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C47H74O17/c1-21-29(51)31(53)34(56)39(60-21)63-36-30(52)24(49)19-59-40(36)64-37-33(55)32(54)35(38(57)58)62-41(37)61-28-12-13-44(5)25(45(28,6)20-48)11-14-47(8)26(44)10-9-22-23-17-42(2,3)18-27(50)43(23,4)15-16-46(22,47)7/h9,21,23-26,28-37,39-41,48-4 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methy 910.49 160022 BXGC0052874 n.a C69H102O31 FVWWKTQCICTOAX-SZXAFEFFSA-N COc1ccc(cc1)/C=C\C(=O)O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@ InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99- 1426.64 BXGC0052875 (11E)-13-Oxo-15,16-bisnorlabda-8(20),11-dien-18-ol C18H28O2 QDMHHKINLKEGLI-LKZZGXGSSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2/C=C/C(=O)C)C InChI=1S/C18H28O2/c1-13-6-9-16-17(3,12-19)10-5-11-18(16,4)15(13)8-7-14(2)20/h7-8,15-16,19H,1,5-6,9-12H2,2-4H3/b8-7+/t15-,16-,17-,18+/m0/s1 (E)-4-[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one 276.21 21668712 BXGC0052876 narcotoline C21H21NO7 LMGZCSKYOKDBES-AEFFLSMTSA-N COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(O)c1c(c2)OCO1 InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/t16-,18+/m1/s1 (3S)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one 399.13 442330 BXGC0052877 trans-3-Methylcyclohexanol C7H14O HTSABYAWKQAHBT-RNFRBKRXSA-N C[C@@H]1CCC[C@H](C1)O InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7-/m1/s1 (1R,3R)-3-methylcyclohexan-1-ol 114.1 641629 BXGC0052878 Bisphenol A C15H16O2 IISBACLAFKSPIT-UHFFFAOYSA-N CC(c1ccc(cc1)O)(c1ccc(cc1)O)C InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol 228.12 6623 DB06973 2OH 29608 CHEMBL418971 BXGC0052879 9'-Dehydroxyvladinol F C20H24O5 YMJZBBKFFDVLLB-HXPMCKFVSA-N OCCCc1cc2c(c(c1)OC)O[C@H]([C@H]2C)c1ccc(c(c1)OC)O InChI=1S/C20H24O5/c1-12-15-9-13(5-4-8-21)10-18(24-3)20(15)25-19(12)14-6-7-16(22)17(11-14)23-2/h6-7,9-12,19,21-22H,4-5,8H2,1-3H3/t12-,19+/m0/s1 4-[(2R,3S)-5-(3-hydroxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol 344.16 101542784 BXGC0052880 ACMC-20lnyh C19H34O2 NYSGGOVWVWBZAA-UHFFFAOYSA-N CCCCCCCCCCCCCC=CC=CC(=O)OC InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h15-18H,3-14H2,1-2H3 methyl octadeca-2,4-dienoate 294.26 176473 BXGC0052881 (S)-Methyl Brevifolin Carboxylate C14H10O8 JNWDNAASYHRXMG-YFKPBYRVSA-N COC(=O)[C@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3/t5-/m0/s1 methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate 306.04 90654762 50004204 CHEMBL3236513 BXGC0052882 3-O-(E)-p-Coumaroylbetulin C39H56O4 FKTQBZHKUPHHSC-LNVBJZNQSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)/C=C/c1ccc(cc1)O)C(=C)C InChI=1S/C39H56O4/c1-25(2)28-16-21-39(24-40)23-22-37(6)29(34(28)39)13-14-31-36(5)19-18-32(35(3,4)30(36)17-20-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-12,15,28-32,34,40-41H,1,13-14,16-24H2,2-7H3/b15-10+/t28-,29+,30-,31+,32-,34+,36-,37+,38+,39+/m0 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 588.42 12086730 BXGC0052883 Cryptochlorogenic acid C16H18O9 GYFFKZTYYAFCTR-AVXJPILUSA-N O=C(OC1[C@H](O)CC(C[C@H]1O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1 (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid 354.1 9798666 BXGC0052884 n.a C31H43NO4 BAIPOTOKPGDCHA-RGWMARRWSA-N CC/C(=C\C=C\[C@@H]1C=C[C@H]2[C@H]([C@@H]1C(=O)c1[nH]ccc1)CC[C@@H]2CC)/[C@@H]1O[C@@H](CC[C@@H]1C)[C@H](C(=O)O)C InChI=1S/C31H43NO4/c1-5-21-13-16-25-24(21)15-14-23(28(25)29(33)26-11-8-18-32-26)10-7-9-22(6-2)30-19(3)12-17-27(36-30)20(4)31(34)35/h7-11,14-15,18-21,23-25,27-28,30,32H,5-6,12-13,16-17H2,1-4H3,(H,34,35)/b10-7+,22-9+/t19-,20+,21-,23+,24+,25+,27-,28+,30+/m0/ 493.32 BXGC0052885 n.a C48H73N13O12 JIVQGWHGELHXHV-QBORTTCHSA-N CO[C@@H]([C@H](/C=C(/C=C/[C@@H]1N=C(O)[C@H](CCCNC(=N)N)N=C(O)C[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C([C@H](N=C(C(=CC)N=C(CC[C@@H](N=C([C@H]1C)O)C(=O)O)O)O)C)O)C(=O)O)\C)C)Cc1ccccc1 InChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-1 1023.55 BXGC0052886 cimicifugol C30H48O5 CNBHUROFMYCHGI-UHFFFAOYSA-N CC1CC2OC3(C1C1(C)CCC45C(C1(C3O)C)CCC1C5(C4)CCC(C1(C)C)O)OC2C(O)(C)C InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3 488.35 23504335 BXGC0052887 Taxumairin C22H28O7 DJKLFFJERLVTND-DJDZNOHASA-N CCOC[C@@H]1[C@@H](CO)[C@@H](O[C@H]1c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O InChI=1S/C22H28O7/c1-4-28-12-16-15(11-23)21(13-5-7-17(24)19(9-13)26-2)29-22(16)14-6-8-18(25)20(10-14)27-3/h5-10,15-16,21-25H,4,11-12H2,1-3H3/t15-,16-,21+,22+/m1/s1 4-[(2R,3S,4S,5R)-4-(ethoxymethyl)-5-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol 404.18 101936591 BXGC0052888 Kaempferol-3-O-(3'',4\\"-Diacetyl-2\\",6\\"-Di-E-P-Coumaroyl)-Glucoside C43H36O17 IFLHDGGEJKVLAF-FEMPFSAESA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18- [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 824.2 10328097 50129414 CHEMBL3628130 BXGC0052889 Krukovine C36H38N2O6 XGEAUXVPBXUBKN-VSGBNLITSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1O)OC)C InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1 594.27 10257912 BXGC0052890 7-Hydroxy-8-Methoxychromen-2-One C10H8O4 HAQWEMHXSIRYBE-UHFFFAOYSA-N COc1c(O)ccc2c1oc(=O)cc2 InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3 7-hydroxy-8-methoxychromen-2-one 192.04 5316302 50428438 CHEMBL2331585 BXGC0052891 Lycopodiin A C30H50O4 HKGYIFYDUMOONS-ADSNNIJHSA-N O=C[C@@]12C[C@@H]3[C@]([C@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@H]([C@]1(C)CO)O)(C)CC[C@H](C3(C)C)O InChI=1S/C30H50O4/c1-25(2)22-15-30(18-32)16-26(3)12-9-20-27(4,14-11-24(34)29(20,6)17-31)19(26)7-8-21(30)28(22,5)13-10-23(25)33/h18-24,31,33-34H,7-17H2,1-6H3/t19-,20+,21+,22-,23+,24+,26-,27+,28+,29+,30+/m0/s1 474.37 11328987 BXGC0052892 Epimedin C C38H48O20 LERXNVYRGZUGCI-WDGJRNLZSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C38H48O20/c1-13(2)5-10-17-19(53-36-29(48)25(44)23(42)20(12-39)54-36)11-18(40)21-24(43)33(31(55-32(17)21)15-6-8-16(51-4)9-7-15)56-38-34(27(46)22(41)14(3)52-38)57-37-30(49)26(45)28(47)35(50)58-37/h5-9,11,14,20,22-23,25-30,34-42,44-50H,10,12H2,1-4H3 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 824.27 53486248 BXGC0052893 (2R)-alpha,8-Bismethylene-4aalpha-methyl-7alpha,8aalpha-dihydroxydecalin-2alpha-acetic acid C15H22O4 FCBNTAJEZHMKMS-DHMWGJHJSA-N OC(=O)C(=C)[C@@H]1CC[C@@]2([C@@](C1)(O)C(=C)[C@H](CC2)O)C InChI=1S/C15H22O4/c1-9(13(17)18)11-4-6-14(3)7-5-12(16)10(2)15(14,19)8-11/h11-12,16,19H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,14+,15+/m1/s1 2-[(2R,4aS,7S,8aR)-7,8a-dihydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid 266.15 102065497 BXGC0052894 Malasseziazole C C20H12N2O3 ZUEZOQULQLAXBW-UHFFFAOYSA-N O=Cc1c2c([nH]c3c2cccc3)c(c2c1[nH]c1c2cccc1)C(=O)O InChI=1S/C20H12N2O3/c23-9-12-15-10-5-1-3-7-13(10)22-19(15)17(20(24)25)16-11-6-2-4-8-14(11)21-18(12)16/h1-9,21-22H,(H,24,25) 6-formyl-5,11-dihydroindolo[3,2-b]carbazole-12-carboxylic acid 328.08 86067737 BXGC0052895 taxumairol K C31H40O11 IEMBQVLDTQOXFV-LPRGFTSCSA-N CC(=O)O[C@H]1[C@H]2[C@@](C)([C@@H](O)C[C@@H]3[C@]2(CO3)OC(=O)C)[C@H]([C@@H](C2=C([C@H](C[C@@]12C(O)(C)C)O)C)O)OC(=O)c1ccccc1 InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(36)25(41-27(37)18-10-8-7-9-11-18)29(6)20(35)12-21-31(14-39-21,42-17(3)33)24(29)26(30)40-16(2)32/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31-/m0/s1 588.26 10769688 CHEMBL509773 BXGC0052896 N-demethylsinomenine C18H21NO4 BJJRDCBDIOEIKD-FMTVUPSXSA-N COC1=C[C@@H]2[C@@H]3NCC[C@@]2(CC1=O)c1c(C3)ccc(c1O)OC InChI=1S/C18H21NO4/c1-22-14-4-3-10-7-12-11-8-15(23-2)13(20)9-18(11,5-6-19-12)16(10)17(14)21/h3-4,8,11-12,19,21H,5-7,9H2,1-2H3/t11-,12-,18+/m1/s1 315.15 101747510 BXGC0052897 n.a C35H42O12 IDKGXNVKGGQDOC-CQSZACIVSA-N CC[C@H](C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)C(C)C)OC)O)C InChI=1S/C35H42O12/c1-10-14(4)26(38)23-31(43)20(11-18-27(39)15(5)34(46-8)22(17(7)36)30(18)42)29(41)21(32(23)44)12-19-28(40)16(6)35(47-9)24(33(19)45)25(37)13(2)3/h13-14,39-45H,10-12H2,1-9H3/t14-/m1/s1 654.27 BXGC0052898 Saikogenin G C30H48O4 IUBQSOTVBGNWDI-FYZNACKDSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C InChI=1S/C30H48O4/c1-24(2)13-14-29-18-34-30(21(29)15-24)12-8-20-25(3)10-9-22(32)26(4,17-31)19(25)7-11-27(20,5)28(30,6)16-23(29)33/h8,12,19-23,31-33H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,22+,23-,25+,26+,27-,28+,29-,30+/m1/s1 472.36 21594258 CHEMBL3792450 BXGC0052899 mustakone C15H22O CTFSUCDHRVDRKG-LJNAVLIFSA-N CC([C@@H]1CC[C@]2([C@H]3C1C2C(=O)C=C3C)C)C InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12?,13+,14?,15-/m0/s1 218.17 102316377 BXGC0052900 Stigmasta-4,6,8(14),22-tetren-3-one C29H42O KULGJNLEWICRST-LABWTSPLSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C InChI=1S/C29H42O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,18-21,25,27H,7,12-17H2,1-6H3/b9-8+/t20-,21-,25-,27+,28+,29-/m1/s1 (9R,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 406.32 101622421 BXGC0052901 n.a C29H50O2 JPIPZDOGMHGBOS-FJIJVGMHSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@@H]1Cc2c(O[C@@H]1C)c(C)c(c(c2C)O)C InChI=1S/C29H50O2/c1-19(2)12-9-13-20(3)14-10-15-21(4)16-11-17-26-18-27-24(7)28(30)22(5)23(6)29(27)31-25(26)8/h19-21,25-26,30H,9-18H2,1-8H3/t20-,21-,25-,26-/m1/s1 430.38 BXGC0052902 Ingenol 20-palmitate C36H58O6 DSTCZBGJCUOFLM-SXNKARFESA-N CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(37)42-23-26-21-27-30-28(34(30,4)5)20-25(3)35(33(27)40)22-24(2)31(38)36(35,41)32(26)39/h21-22,25,27-28,30-32,38-39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31+,32-,35+,36-/m1/s1 586.42 124511085 BXGC0052903 2,3-dimethylmaleic anhydride C6H6O3 MFGALGYVFGDXIX-UHFFFAOYSA-N O=C1OC(=O)C(=C1C)C InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3 3,4-dimethylfuran-2,5-dione 126.03 13010 CHEMBL2270559 BXGC0052904 rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene C20H30O2 BGCBFCPMURPDPJ-WIFYINSBSA-N C/C/1=C/C[C@@]2(C)C(=O)C[C@@H]([C@@H]2CC[C@]2([C@H](CC1)O2)C)C(=C)C InChI=1S/C20H30O2/c1-13(2)15-12-17(21)19(4)10-8-14(3)6-7-18-20(5,22-18)11-9-16(15)19/h8,15-16,18H,1,6-7,9-12H2,2-5H3/b14-8-/t15-,16+,18+,19-,20+/m1/s1 302.22 51040056 CHEMBL1689081 BXGC0052905 6-Hepten-1-ol C7H14O UFULDTPDHIRNGS-UHFFFAOYSA-N OCCCCCC=C InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h2,8H,1,3-7H2 hept-6-en-1-ol 114.1 543123 BXGC0052906 (+)-Isoampelopsin F C28H22O6 LJHNYAXAPRDORG-RQDZCNCFSA-N Oc1ccc(cc1)[C@H]1[C@H]2c3cc(O)cc(c3[C@@H]([C@@H]1c1c2c(O)cc(c1)O)c1ccc(cc1)O)O InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)27(23)20-10-18(32)12-22(34)26(20)28/h1-12,23-24,27-34H/t23-,24+,27-,28+/m0/s1 454.14 11134199 CHEMBL1939065 BXGC0052907 (1S,4S,8S)-8-Hydroxy-9-(beta-D-glucopyranosyloxy)-p-menthane-2-one C16H28O8 GQERUNCJOQHUKZ-IEFKPFEQSA-N OC[C@H]1O[C@@H](OC[C@]([C@H]2CC[C@@H](C(=O)C2)C)(O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H28O8/c1-8-3-4-9(5-10(8)18)16(2,22)7-23-15-14(21)13(20)12(19)11(6-17)24-15/h8-9,11-15,17,19-22H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16+/m0/s1 (2S,5S)-5-[(2S)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2-methylcyclohexan-1-one 348.18 11089348 BXGC0052908 demethylsalvicanol C20H30O3 XZANDTPHDIYTME-JXFKEZNVSA-N CC(c1cc2CC[C@@H]3[C@](Cc2c(c1O)O)(O)CCCC3(C)C)C InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-16-19(3,4)8-5-9-20(16,23)11-15(13)18(22)17(14)21/h10,12,16,21-23H,5-9,11H2,1-4H3/t16-,20-/m0/s1 (6aS,10aS)-7,7-dimethyl-3-propan-2-yl-6,6a,8,9,10,11-hexahydro-5H-dibenzo[3,1-d:4',5'-e][7]annulene-1,2,10a-triol 318.22 11666872 CHEMBL4063294 BXGC0052909 Quercetin-3,7-diglucuronide C27H26O19 RJXRCQLCSPIUMK-BGBSTFELSA-N OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2O[C@@H](C(=O)O)[C@H]([C@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C27H26O19/c28-8-2-1-6(3-9(8)29)20-21(44-27-19(37)15(33)17(35)23(46-27)25(40)41)13(31)12-10(30)4-7(5-11(12)43-20)42-26-18(36)14(32)16(34)22(45-26)24(38)39/h1-5,14-19,22-23,26-30,32-37H,(H,38,39)(H,40,41)/t14-,15+,16+,17-,18+,19-,22-,23+,26+,27-/m0 (2S,3R,4S,5R,6S)-6-[3-[(2R,3S,4R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 654.11 11972442 BXGC0052910 Pterosin V C16H22O3 IUNGVJZJUWPALI-INIZCTEOSA-N COCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO InChI=1S/C16H22O3/c1-10-7-12-8-16(3,9-17)15(18)14(12)11(2)13(10)5-6-19-4/h7,17H,5-6,8-9H2,1-4H3/t16-/m0/s1 (2S)-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-3H-inden-1-one 262.16 134443 BXGC0052911 Ceramicine G C27H34O6 OBHWVBQIRYCJIX-WAXOFRPGSA-N COC(=O)[C@]1(C)C=CC(=O)[C@]2([C@H]1[C@@H](O)[C@@H](O)[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@H]2c1cocc1)C)C)C InChI=1S/C27H34O6/c1-24-11-8-18-26(3,17(24)7-6-16(24)15-10-13-33-14-15)22(30)20(29)21-25(2,23(31)32-5)12-9-19(28)27(18,21)4/h7,9-10,12-14,16,18,20-22,29-30H,6,8,11H2,1-5H3/t16-,18-,20+,21-,22+,24-,25+,26-,27-/m0/s1 methyl (4R,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carboxylate 454.24 51041021 CHEMBL2335025 BXGC0052912 n.a C34H44O20 KXPJSAHXIDCYOG-ATVMBXJMSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H44O20/c35-11-21-25(44)26(45)28(47)33(50-21)53-30-29(52-23(42)6-3-14-1-4-16(37)18(39)9-14)22(12-36)51-34(48-8-7-15-2-5-17(38)19(40)10-15)31(30)54-32-27(46)24(43)20(41)13-49-32/h1-6,9-10,20-22,24-41,43-47H,7-8,11-13H2/t20-,21-,22-,24-,25-,26+,2 772.24 BXGC0052913 n.a C11H18O11 KPPOIQPQTVLBFD-KHBKAJOYSA-N OC(=O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)OC[C@H]([C@H]2O)O)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C11H18O11/c12-2-1-20-10(19)8(3(2)13)22-11-6(16)4(14)5(15)7(21-11)9(17)18/h2-8,10-16,19H,1H2,(H,17,18)/t2-,3-,4-,5+,6-,7+,8+,10+,11+/m1/s1 326.08 BXGC0052914 2-Hydroxy-3-(Hydroxymethyl)Anthraquinone C15H10O4 LMXDYBJTJGPZPD-UHFFFAOYSA-N OCc1cc2c(cc1O)C(=O)c1c(C2=O)cccc1 InChI=1S/C15H10O4/c16-7-8-5-11-12(6-13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2 2-hydroxy-3-(hydroxymethyl)anthracene-9,10-dione 254.06 44445519 CHEMBL251490 BXGC0052915 barbatusol C20H28O2 ZSBGZCORDLYKJB-QGZVFWFLSA-N CC(c1cc2CC[C@@H]3C(=CCCC3(C)C)Cc2c(c1O)O)C InChI=1S/C20H28O2/c1-12(2)15-10-13-7-8-17-14(6-5-9-20(17,3)4)11-16(13)19(22)18(15)21/h6,10,12,17,21-22H,5,7-9,11H2,1-4H3/t17-/m1/s1 (6aS)-7,7-dimethyl-3-propan-2-yl-5,6,6a,8,9,11-hexahydrodibenzo[3,2-[7]annulene-1,2-diol 300.21 10040486 BXGC0052916 n.a C32H36O6 BMXUVXIUASRKDN-FWEYBEAVSA-N CC(=CCc1c2O[C@@H](C)C=Cc2c(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C32H36O6/c1-16(2)8-10-21-27-20(11-9-18(5)36-27)25(33)24-26(34)22-14-19-15-23-30(6,7)38-31(29(19)35,13-12-17(3)4)32(22,23)37-28(21)24/h8-9,11-12,14,18-19,23,33H,10,13,15H2,1-7H3/t18-,19+,23-,31-,32+/m0/s1 516.25 BXGC0052917 N-[(S)-1-(3-Methoxy-10,13-Dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)-Ethyl]-N-Methyl-Formamide C24H37NO2 UWFDYAWULNEXBD-YULCGJSVSA-N CO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2[C@@H](N(C=O)C)C)C)C1)C InChI=1S/C24H37NO2/c1-16(25(4)15-26)20-8-9-21-19-7-6-17-14-18(27-5)10-12-23(17,2)22(19)11-13-24(20,21)3/h6,8,15-16,18-19,21-22H,7,9-14H2,1-5H3/t16-,18-,19-,21-,22-,23-,24+/m0/s1 N-[(1S)-1-[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylformamide 371.28 11773139 50421623 CHEMBL140241 BXGC0052918 stigmasta-3,5-dien-7-one C29H46O LCFUUGFUQQAYMY-CJAQKTMASA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CCC=C2)C InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3/t20-,21-,23-,24+,25+,27+,28+,29-/m1/s1 (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 410.35 12444466 BXGC0052919 Bakuchiol C17H22O HFGJBFLUJAGDTP-CMDGGOBGSA-N C=CC(/C=C/c1ccc(cc1)O)CCC=C(C)C InChI=1S/C17H22O/c1-4-15(7-5-6-14(2)3)8-9-16-10-12-17(18)13-11-16/h4,6,8-13,15,18H,1,5,7H2,2-3H3/b9-8+ 4-[(1E)-3-ethenyl-7-methylocta-1,6-dienyl]phenol 242.17 45358110 BXGC0052920 Bullatanocin C37H66O8 HKMBLJVHVBJAIH-PDXBLBMYSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@H](O1)[C@H](CC[C@@H]([C@@H]1CC[C@@H](O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30-,31-,32-,33-,34-,35+,36-/m0/s1 (2S)-4-[(2R)-9-[(2S,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one 638.48 11990359 BXGC0052921 Nilotinin D8 C68H50O44 UNWBTQBIXRKMDQ-SHIPKOKOSA-N OC[C@H]1O[C@H]2OC(=O)c3cc(Oc4c(C(=O)O[C@@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c(c4O)O)c(c(c3) InChI=1S/C68H50O44/c69-13-35-47(88)55(107-59(93)15-1-23(70)39(80)24(71)2-15)57-67(104-35)112-62(96)18-7-29(76)42(83)33(8-18)102-53-22(66(100)109-57)12-34(46(87)51(53)92)103-52-21(11-32(79)45(86)50(52)91)65(99)110-58-56(108-60(94)16-3-25(72)40(81)26(73)4-1 1570.17 46834004 CHEMBL1096304 BXGC0052922 Ferrugicadinol C35H54O2 ZBJRPMGEEOSMIM-IKCQQGRZSA-N CC([C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C)(C)O)C InChI=1S/C35H54O2/c1-21(2)25-12-15-35(8,37)29-11-10-23(17-28(25)29)16-24-18-32-33(5,6)13-9-14-34(32,7)30-20-31(36)26(22(3)4)19-27(24)30/h17,19-22,24-25,28-29,32,36-37H,9-16,18H2,1-8H3/t24-,25+,28+,29-,32+,34-,35-/m1/s1 (4bS,8aS,10S)-10-[[(4aR,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol 506.41 11562492 CHEMBL465221 BXGC0052923 n.a C31H36O9 RDXSWFVBIRMSGY-BFAVOTKESA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H]3C[C@@]2([C@@]([C@H]1O)(C)O)OC3(C)C InChI=1S/C31H36O9/c1-18(32)37-23-24(33)30(5,36)31-17-21(28(2,3)40-31)16-22(38-26(34)19-12-8-6-9-13-19)29(31,4)25(23)39-27(35)20-14-10-7-11-15-20/h6-15,21-25,33,36H,16-17H2,1-5H3/t21-,22+,23-,24+,25+,29-,30+,31-/m1/s1 552.24 101626233 BXGC0052924 n.a C38H44O8 FJRORJDZZLUAPP-YMIRUAAOSA-N CC(=CCc1c2O[C@]34[C@@]5(CC=C(C(=O)O)C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1OC(C)(C)[C@@H]1[C@H]2C=C(CC1)C)O)(C)C)C InChI=1S/C38H44O8/c1-18(2)9-11-22-31-27(23-15-19(3)10-12-24(23)35(5,6)44-31)30(40)28-29(39)25-16-21-17-26-36(7,8)46-37(33(21)41,14-13-20(4)34(42)43)38(25,26)45-32(22)28/h9,13,15-16,21,23-24,26,40H,10-12,14,17H2,1-8H3,(H,42,43)/t21-,23-,24+,26+,37+,38-/m1/ 628.3 BXGC0052925 Ornithine C5H12N2O2 AHLPHDHHMVZTML-BYPYZUCNSA-P OC(=O)[C@@H]([NH3+])CCC[NH3+] InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1 [(1S)-4-azaniumyl-1-carboxybutyl]azanium 134.11 449468 BXGC0052926 Myricetin 3,7,4'-trimethyl ether C18H16O8 XWQRPAOBLCGIRQ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(O)c(c(c1)O)OC InChI=1S/C18H16O8/c1-23-9-6-10(19)14-13(7-9)26-16(18(25-3)15(14)22)8-4-11(20)17(24-2)12(21)5-8/h4-7,19-21H,1-3H3 2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one 360.08 5491412 BXGC0052927 Ornithine C5H12N2O2 AHLPHDHHMVZTML-BYPYZUCNSA-N N[C@H](C(=O)O)CCCN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 (2S)-2,5-diaminopentanoate;hydron 132.09 6262 DB00129 ORN CHEMBL446143 BXGC0052928 cinchonain IIa C39H32O15 NWZBNZUABGSPSN-WRYDCQAKSA-N O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H]([C@H]3c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28-,34+,35-, (2R,3R,4S,10R)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one 740.17 11765545 CHEMBL491581 BXGC0052929 Tetraneurin A C17H22O6 DKYQYDPTWYXAFT-BEANVFONSA-N CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)CCC3=O)C)OC(=O)C2=C InChI=1S/C17H22O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h11-12,14,21H,1,4-8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1 [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl acetate 322.14 174868 CHEMBL374816 BXGC0052930 n.a C44H68O19 PKZLCDIEFSFXDK-GQGLVPEDSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C44H68O19/c1-19-39(63-41-38(53)36(51)34(49)29(62-41)18-57-40-37(52)35(50)33(48)28(16-45)61-40)26(55-5)14-31(58-19)60-23-8-10-42(3)22(13-23)6-7-25-24(42)9-11-43(4)32(21-12-30(47)56-17-21)27(59-20(2)46)15-44(25,43)54/h12,19,22-29,31-41,45,48-54H,6- 900.44 BXGC0052931 Excoecariphenol D C46H36O31 KVXLJYHVDVUACG-AZNNVHTCSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c4c3c3c(C(=O)O[C@@H]5[C@H]1OC(=O)c1cc(O)c(c6c1[C@@H]1[C@]7(C(=O)O[C@H]25)C[C@]2(O)OC[C@H]([C@@H]2O[C@@H]7C(C([C@@]1(O6)O)(O)O)(O)O)O)O)cc(O)c(c3o4)O)O InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(57)76-39-32-31-27(19(70-39)7-68-36(58)10-3-15(49)24(54)28-20(10)21-11(37(59)72-31)4-16(50)25(55)29(21)71-28)74-41(61)42-8-43(62)34(18(52)6-69-43)75-40(42)44(63,64)46(66,67)45(65)33(42)22-12(38(60)73-32)5-1 1084.12 57397230 CHEMBL1939386 BXGC0052932 Prupersin A C22H26O10 VBTGIZRDDFBNLB-UEDCKECHSA-N OC(C(c1ccc(cc1)O)O)CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H26O10/c23-14-8-6-12(7-9-14)17(25)15(24)10-31-22-20(28)19(27)18(26)16(32-22)11-30-21(29)13-4-2-1-3-5-13/h1-9,15-20,22-28H,10-11H2/t15?,16-,17?,18-,19+,20-,22-/m1/s1 [(2R,3S,4S,5R,6R)-6-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate 450.15 102227208 BXGC0052933 Vitisifuran B C56H40O12 RBEDFIPDONMHBV-VUIIBDILSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1c(c1cc(O)cc(c1)O)c(o2)c1ccc(cc1)O InChI=1S/C56H40O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,5 5-[(2S,3S)-4-[(2R,3R)-5-[(E)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 904.25 100952762 BXGC0052934 n.a C26H36O10 RSWCYHDFTDNYAE-XSXURKTLSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)[C@H](C[C@]2([C@@H]2[C@H]3[C@@]1(C)[C@@H](OC(=O)C)C[C@@H]([C@@]3(O)CO2)O)C(=C)C)O InChI=1S/C26H36O10/c1-11(2)25-9-16(30)12(3)19(25)20(35-14(5)28)22(36-15(6)29)24(7)18(34-13(4)27)8-17(31)26(32)10-33-23(25)21(24)26/h16-18,20-23,30-32H,1,8-10H2,2-7H3/t16-,17-,18-,20+,21-,22-,23-,24+,25-,26-/m0/s1 508.23 10907330 BXGC0052935 Acetylindicine C17H27NO6 YFQPDKABPCMKCA-VIPIRMQFSA-N CC(=O)OC(C(C(=O)OCC1=CCN2C1[C@@H](O)CC2)(C(C)C)O)C InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11?,14-,15?,17?/m0/s1 [(7S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2-hydroxy-3-methylbutanoate 341.18 5315902 BXGC0052936 microstegiol C20H26O2 KIXMQGXACFNMEM-FQEVSTJZSA-N CC(C1=Cc2ccc(c3c2[C@@](C1=O)(O)C(C)(C)CCC3)C)C InChI=1S/C20H26O2/c1-12(2)16-11-14-9-8-13(3)15-7-6-10-19(4,5)20(22,17(14)15)18(16)21/h8-9,11-12,22H,6-7,10H2,1-5H3/t20-/m0/s1 298.19 403772 CHEMBL3814422 BXGC0052937 n.a C17H25ClO3 BPRJTLAULHNDLP-HZMVEIRTSA-N CCCCCCC[C@H]1O[C@H]1CC#CC#C[C@@H]([C@@H](CCl)O)O InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3/t14-,15+,16+,17-/m0/s1 312.15 BXGC0052938 reptoside C17H26O10 BZSUBLJAJWNODC-JKWMHSRGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@](C)(CC3)OC(=O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H26O10/c1-8(19)27-16(2)3-4-17(23)5-6-24-15(13(16)17)26-14-12(22)11(21)10(20)9(7-18)25-14/h5-6,9-15,18,20-23H,3-4,7H2,1-2H3/t9-,10-,11+,12-,13-,14+,15+,16+,17+/m1/s1 [(1S,4aS,7S,7aS)-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate 390.15 44584096 CHEMBL518538 BXGC0052939 n.a C7H12OS3 FPQGSXSLZNUUFB-QZPNVGJNSA-N C=CCSS/C=C\C[S@@](=O)C InChI=1S/C7H12OS3/c1-3-5-9-10-6-4-7-11(2)8/h3-4,6H,1,5,7H2,2H3/b6-4-/t11-/m0/s1 208.01 BXGC0052940 Syringin C17H24O9 QJVXKWHHAMZTBY-CZZVJJMOSA-N OC/C=C\c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3-/t12-,13-,14+,15-,17+/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 372.14 9799599 BXGC0052941 Cryptophycin 45 C34H40Cl2N2O7 ISTUVLRTAHDXQL-DQHTXJPTSA-N CC(C[C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](Cc2cc(Cl)c(c(c2)Cl)O)N=C(/C=C/C[C@H](OC1=O)[C@@H](/C=C/c1ccccc1)C)O)C InChI=1S/C34H40Cl2N2O7/c1-20(2)15-29-34(43)44-28(21(3)13-14-23-9-6-5-7-10-23)11-8-12-30(39)38-27(32(41)37-19-22(4)33(42)45-29)18-24-16-25(35)31(40)26(36)17-24/h5-10,12-14,16-17,20-22,27-29,40H,11,15,18-19H2,1-4H3,(H,37,41)(H,38,39)/b12-8+,14-13+/t21-,22-, (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone 658.22 10746911 BXGC0052942 (4-benzyloxyphenyl)ethyl rhamnopyranosyl-(1-3)-4-O-(3,4-di-O-benzylcaffeoyl)(xylopyranosyl-1-6)glucopyranoside C34H44O19 XPLMUADTACCMDJ-UVQMCPPLSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O InChI=1S/C34H44O19/c1-14-24(41)26(43)28(45)34(50-14)53-31-29(46)33(47-9-8-16-3-6-18(36)20(38)11-16)51-22(13-49-32-27(44)25(42)21(39)12-48-32)30(31)52-23(40)7-4-15-2-5-17(35)19(37)10-15/h2-7,10-11,14,21-22,24-39,41-46H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 756.25 6442994 BXGC0052943 shiromodiol diacetate C19H30O5 DRGFRBPYLMWXJS-RUQCQGRMSA-N CC(=O)O[C@H]1C/C(=C/CC[C@]2([C@H]([C@@H]([C@@H]1C(C)C)OC(=O)C)O2)C)/C InChI=1S/C19H30O5/c1-11(2)16-15(22-13(4)20)10-12(3)8-7-9-19(6)18(24-19)17(16)23-14(5)21/h8,11,15-18H,7,9-10H2,1-6H3/b12-8+/t15-,16+,17+,18-,19-/m0/s1 [(1S,2R,3R,4S,6E,10S)-2-acetyloxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate 338.21 13559439 CHEMBL1980398 BXGC0052944 7-demethylsuberosin C14H14O3 FIDUIAPDSKSUGO-UHFFFAOYSA-N CC(=CCc1cc2ccc(=O)oc2cc1O)C InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3 7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one 230.09 5316525 50292574 CHEMBL502689 BXGC0052945 n.a C35H48O16 YPUBEPJCGAVMSZ-QCXPOCOISA-N CCCCOC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)C=C(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)[C@H]2C InChI=1S/C35H48O16/c1-6-7-8-46-32(45)35-28-26(51-20(37)9-14(2)3)30(44)50-19-10-16-15(4)21(38)17(48-31-24(41)23(40)22(39)18(12-36)49-31)11-33(16,5)27(25(42)29(35)43)34(19,28)13-47-35/h9,11,15-16,18-19,22-29,31,36,39-43H,6-8,10,12-13H2,1-5H3/t15-,16-,18+,19 724.29 10556847 BXGC0052946 [(24R,25S)-26-[2-O-(4-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyloxy]ergosta-5-ene-3beta-yl]beta-D-glucopyranoside C52H88O22 NTXINZQBCRHVKP-RCAAINKXSA-N OC[C@H]1O[C@@H](OC[C@H]([C@@H](CC[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CC=C3[C@]2(C)CC[C@@H](C3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O InChI=1S/C52H88O22/c1-22(6-7-23(2)28-10-11-29-27-9-8-25-16-26(12-14-51(25,4)30(27)13-15-52(28,29)5)68-47-42(64)38(60)35(57)31(17-53)69-47)24(3)21-67-50-46(40(62)37(59)33(19-55)71-50)74-49-44(66)41(63)45(34(20-56)72-49)73-48-43(65)39(61)36(58)32(18-54)70-4 (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-7-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-y 1064.58 21580613 BXGC0052947 n.a C32H36O7 LANOKSKFZKCCQJ-ICSRWYNCSA-N COc1c(OC)cc2c(c1OC(=O)/C=C/c1ccccc1)c1c(C[C@H]([C@H](C2)C)C)cc(c(c1OC)OC)OC InChI=1S/C32H36O7/c1-19-15-22-17-24(34-3)29(36-5)31(38-7)27(22)28-23(16-20(19)2)18-25(35-4)30(37-6)32(28)39-26(33)14-13-21-11-9-8-10-12-21/h8-14,17-20H,15-16H2,1-7H3/b14-13+/t19-,20+/m1/s1 532.25 BXGC0052948 Tanshinone I C18H12O3 AIGAZQPHXLWMOJ-UHFFFAOYSA-N Cc1coc2c1C(=O)C(=O)c1c2ccc2c1cccc2C InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3 1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione 276.08 114917 51317 CHEMBL363535 BXGC0052949 aglacin B C24H30O7 ACOTVOLTWBSZAM-QINHECLXSA-N COc1c(OC)cc2c(c1OC)[C@@H](c1cc(OC)c(c(c1)OC)OC)[C@H]1[C@H](C2)COC1 InChI=1S/C24H30O7/c1-25-17-9-14(10-18(26-2)22(17)28-4)20-16-12-31-11-15(16)7-13-8-19(27-3)23(29-5)24(30-6)21(13)20/h8-10,15-16,20H,7,11-12H2,1-6H3/t15-,16-,20+/m1/s1 (3aS,4R,9aS)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran 430.2 10071343 CHEMBL491181 BXGC0052950 Lupulone D C26H38O5 UFNSPVPZCKZBHN-UHFFFAOYSA-N CC(=CCC1=C2OC(CC2(C(=O)C(=C1O)C(=O)CC(C)C)CC=C(C)C)C(O)(C)C)C InChI=1S/C26H38O5/c1-15(2)9-10-18-22(28)21(19(27)13-17(5)6)23(29)26(12-11-16(3)4)14-20(25(7,8)30)31-24(18)26/h9,11,17,20,28,30H,10,12-14H2,1-8H3 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one 430.27 11350917 CHEMBL521269 BXGC0052951 n.a C27H41NO4 ZKKWMLFTHMABAU-KVTZJQPTSA-N C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)C[C@@]2([C@H]1C[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O InChI=1S/C27H41NO4/c1-15-4-7-23-26(3,31)24-18(14-28(23)13-15)20-11-21-19(27(20,32)12-22(24)30)6-5-16-10-17(29)8-9-25(16,21)2/h10,15,18-24,30-32H,4-9,11-14H2,1-3H3/t15-,18-,19+,20-,21-,22-,23-,24+,25-,26+,27+/m0/s1 443.3 BXGC0052952 Microtropioside C C32H56O14 USMYUFNGIMZGOD-VVYIQUKOSA-N OC[C@H]1O[C@@H](O[C@H]([C@@]2(C)CC[C@@H]3[C@](O2)(C)CC[C@H]2[C@@]3(C)CC[C@H](C2(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C32H56O14/c1-29(2)17-6-10-31(4)18(30(17,3)9-8-19(29)44-27-25(40)23(38)21(36)15(12-33)42-27)7-11-32(5,46-31)20(14-35)45-28-26(41)24(39)22(37)16(13-34)43-28/h15-28,33-41H,6-14H2,1-5H3/t15-,16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27+,28+,30-,31+ (2R,3R,4S,5S,6R)-2-[[(3R,4aS,6aS,8R,10aR,10bS)-3-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-tri 664.37 101506967 BXGC0052953 7-oxodehydroabietic acid C20H26O3 MSWJSDLNPCSSNW-MISYRCLQSA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(C)C)C InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)/t17-,19-,20-/m1/s1 (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 314.19 29212 CHEMBL597919 BXGC0052954 n.a C15H20N2O2 ZOODLPNNEYPMNC-OHTBPHCPSA-N O[C@@H]1CN2CCC[C@@H]3[C@H]2[C@H](C1)c1cccc(=O)n1C3 InChI=1S/C15H20N2O2/c18-11-7-12-13-4-1-5-14(19)17(13)8-10-3-2-6-16(9-11)15(10)12/h1,4-5,10-12,15,18H,2-3,6-9H2/t10-,11-,12+,15-/m0/s1 260.15 BXGC0052955 .alpha.-Agarofuran C15H24O ZLQADKTVJQXDIG-UHFFFAOYSA-N CC1=CCCC2(C31CC(C(O3)(C)C)CC2)C InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3 220.18 527157 BXGC0052956 monoolein C21H40O4 RZRNAYUHWVFMIP-QJRAZLAKSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1 [(2S)-2,3-dihydroxypropyl] (Z)-octadec-9-enoate 356.29 12178130 OLB BXGC0052957 11,12,13-TriHOME C18H34O5 WWLVUQOGFYZQHT-JLHYYAGUSA-N CCCCCC(C(C(/C=C/CCCCCCCC(=O)O)O)O)O InChI=1S/C18H34O5/c1-2-3-9-12-15(19)18(23)16(20)13-10-7-5-4-6-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-10+ (E)-11,12,13-trihydroxyoctadec-9-enoic acid 330.24 5282962 BXGC0052958 n.a C16H28O2 XIEPKGKUTCZHLV-QKPAOTATSA-N CO[C@]1(C)CC[C@@H]2[C@@H]1C=C(CC[C@@]2(C)O)C(C)C InChI=1S/C16H28O2/c1-11(2)12-6-8-15(3,17)13-7-9-16(4,18-5)14(13)10-12/h10-11,13-14,17H,6-9H2,1-5H3/t13-,14+,15-,16-/m1/s1 (1R,3aR,4R,8aS)-1-methoxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-4-ol 252.21 15896127 BXGC0052959 Lespeflorin G9 C22H24O5 VTOUUGNAMKWJPH-UWJYYQICSA-N COc1cc2[C@@H]3COc4c([C@@H]3Oc2c(c1O)CC=C(C)C)ccc(c4)OC InChI=1S/C22H24O5/c1-12(2)5-7-15-20(23)19(25-4)10-16-17-11-26-18-9-13(24-3)6-8-14(18)21(17)27-22(15)16/h5-6,8-10,17,21,23H,7,11H2,1-4H3/t17-,21-/m0/s1 (6aR,11aR)-3,8-dimethoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol 368.16 25243163 CHEMBL561040 BXGC0052960 Methylanhydrovilangin C36H52O7 PSIOYNVYDPZURD-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C2=C(C1=O)OC1=C(C2C)C(=O)C(=C(C1=O)CCCCCCCCCCC)O InChI=1S/C36H52O7/c1-4-6-8-10-12-14-16-18-20-22-25-29(37)33(41)27-24(3)28-34(42)30(38)26(32(40)36(28)43-35(27)31(25)39)23-21-19-17-15-13-11-9-7-5-2/h24,37-38H,4-23H2,1-3H3 2,7-dihydroxy-9-methyl-3,6-di(undecyl)-9H-xanthene-1,4,5,8-tetrone 596.37 101762593 BXGC0052961 Artabsin C15H20O3 BXBCLQRTBGRRDB-MJVIGCOGSA-N O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@](C1=CCC(=C21)C)(C)O InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h5,9-10,13,17H,4,6-7H2,1-3H3/t9-,10-,13-,15-/m0/s1 (3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-2-one 248.14 442146 BXGC0052962 APIGENIN6-GLUCOSYL-7-O-METHYLETHER C22H22O11 JSUJHPSAVAWXEN-GSVZXUNASA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O11/c1-30-14-7-13-16(11(25)6-12(31-13)9-2-4-10(24)5-3-9)18(27)21(14)33-22-20(29)19(28)17(26)15(8-23)32-22/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22+/m1/s1 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 462.12 52946745 CHEMBL1272197 BXGC0052963 n.a C51H82O21 JEVGMGGDVRCRKY-HSNOWEJWSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]31CO[C@]1(C3)[C@@H]2[C@](C)(C[C@@H](O1)C=C(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C)C InChI=1S/C51H82O21/c1-22(2)14-23-15-49(7,72-42-36(60)32(56)25(54)18-63-42)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,71-23)65-21-50)68-45-40(70-43-37(61)34(58)28(17-53)67-43)39(26(55)19-64-45)69-44-38(62)35(59)33(57)27(16-52)66-4 1030.53 BXGC0052964 Verussurine C43H61NO13 MHQPNCBMPCWYOY-BXFKSJAZSA-N CCC(C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)C[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)c1ccc(c(c1)OC)OC)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C43H61NO13/c1-9-22(3)37(47)56-36-34(46)33-25(20-44-19-21(2)10-13-31(44)40(33,6)49)26-18-41-35(42(26,36)50)29(54-23(4)45)17-30-39(41,5)15-14-32(43(30,51)57-41)55-38(48)24-11-12-27(52-7)28(16-24)53-8/h11-12,16,21-22,25-26,29-36,46,49-51H,9-10,13-15 799.41 21672144 BXGC0052965 delphinidin 3-O-(6-O-p-coumaroylglucoside)-5-O-(6-O-malonylglucoside) C39H38O22 LXITVYYZHYMDFB-DCRFRZNTSA-O O=C(C=Cc1ccc(cc1)O)OCC1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)O[C@@H]2OC(COC(=O)CC(=O)O)[C@H]([C@@H](C2O)O)O)C(C([C@H]1O)O)O InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5- 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid 860.2 44256904 BXGC0052966 24,24-Dimethyl-5alpha-cholesta-8-en-3beta-ol C29H50O NRIBXOJDVLJPNZ-ZBEIDSFLSA-N O[C@H]1CC[C@]2([C@H](C1)CCC1=C2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(C(C)C)(C)C)C)C)C InChI=1S/C29H50O/c1-19(2)27(4,5)15-12-20(3)24-10-11-25-23-9-8-21-18-22(30)13-16-28(21,6)26(23)14-17-29(24,25)7/h19-22,24-25,30H,8-18H2,1-7H3/t20-,21+,22+,24-,25+,28+,29-/m1/s1 (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-5,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 14238615 BXGC0052967 Bergamotene C15H24 DGZBGCMPRYFWFF-UHFFFAOYSA-N CC(=CCCC1(C)C2CCC(=C)C1C2)C InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 6-methyl-4-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane 204.19 521569 BXGC0052968 Kihadanin B C26H30O9 LUSHRJRLUBDDTB-KNQGVANASA-N OC1OC(=O)C(=C1)[C@@H]1OC(=O)[C@@H]2[C@]3([C@@]1(C)CC[C@H]1[C@@]3(C)C(=O)C[C@@H]3[C@]1(C)C=CC(=O)OC3(C)C)O2 InChI=1S/C26H30O9/c1-22(2)14-11-15(27)25(5)13(23(14,3)8-7-16(28)34-22)6-9-24(4)18(12-10-17(29)32-20(12)30)33-21(31)19-26(24,25)35-19/h7-8,10,13-14,17-19,29H,6,9,11H2,1-5H3/t13-,14+,17?,18+,19-,23-,24+,25+,26-/m1/s1 486.19 156766 BXGC0052969 n.a C24H22O13 RIEOGMJFSBPALR-XQRDKSHNSA-N O=C([C@H](O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O InChI=1S/C24H22O13/c1-9(34-24-20(30)18(28)19(29)21(37-24)22(31)32)23(33)35-12-6-13(26)17-14(27)8-15(36-16(17)7-12)10-2-4-11(25)5-3-10/h2-9,18-21,24-26,28-30H,1H3,(H,31,32)/t9-,18-,19-,20+,21-,24+/m1/s1 518.11 BXGC0052970 Helveticoside C29H42O9 QBILRDAMJUPXCX-FBISROKWSA-N O=C[C@@]12CCC(C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18?,19-,20+,21-,22+,24+,25-,26-,27+,28+,29-/m1/s1 (5S,8R,9S,10S,13R,14R,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 534.28 6713955 BXGC0052971 Glabcensin V C24H34O7 XZPDAMUMGORTPO-HZWKRDQHSA-N CC(=O)O[C@H]1[C@H](O)[C@@H]2C(C)(C)[C@H](CC[C@]2([C@H]2[C@@]31C[C@H](C(=C)C3=O)C[C@@H]2O)C)OC(=O)C InChI=1S/C24H34O7/c1-11-14-9-15(27)18-23(6)8-7-16(30-12(2)25)22(4,5)19(23)17(28)21(31-13(3)26)24(18,10-14)20(11)29/h14-19,21,27-28H,1,7-10H2,2-6H3/t14-,15+,16+,17-,18+,19-,21+,23+,24+/m1/s1 434.23 5317641 BXGC0052972 Aristeromycin C11H15N5O3 UGRNVLGKAGREKS-GCXDCGAKSA-N OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1 (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol 265.12 65269 7CY 50088426 CHEMBL49935 BXGC0052973 3,5-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-6,7-Dimethoxychromen-4-One C18H16O8 ZZEQOHMDRQUMMH-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1OC)O)O InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-16(22)14(20)13-11(26-17)7-12(24-2)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one 360.08 5317287 CHEMBL77588 BXGC0052974 feigrisolide B C11H20O4 IQBNPOCCTRIDCK-IMSYWVGJSA-N CC[C@H](C[C@@H]1CC[C@@H]([C@H](C(=O)O1)C)O)O InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3/t7-,8-,9+,10+/m1/s1 (3R,4S,7S)-4-hydroxy-7-[(2R)-2-hydroxybutyl]-3-methyloxepan-2-one 216.14 10262756 BXGC0052975 Proacaciberin C16H25NO10 BHUCUDQLYLLDIA-ZHKZIYSTSA-N N#C[C@H](C(=C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C16H25NO10/c1-6(2)8(3-17)26-16-14(23)12(21)11(20)9(27-16)5-25-15-13(22)10(19)7(18)4-24-15/h7-16,18-23H,1,4-5H2,2H3/t7-,8+,9+,10-,11-,12-,13+,14+,15-,16+/m0/s1 (2S)-3-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-3-enenitrile 391.15 6325837 BXGC0052976 7,4'-Dihydroxyflavan C15H14O3 YXMLGIGHGPSEKA-UHFFFAOYSA-N Oc1ccc(cc1)C1CCc2c(O1)cc(cc2)O InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol 242.09 3500616 50241625 CHEMBL508033 BXGC0052977 N-Methylstenantherine C20H23NO4 JEGHXPQPATUVSK-CYBMUJFWSA-N COc1c2c3[C@@H](Cc4c2c(O)ccc4)N(C)CCc3c(c1OC)OC InChI=1S/C20H23NO4/c1-21-9-8-12-16-13(21)10-11-6-5-7-14(22)15(11)17(16)19(24-3)20(25-4)18(12)23-2/h5-7,13,22H,8-10H2,1-4H3/t13-/m1/s1 (6aR)-1,2,3-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-ol 341.16 189603 BXGC0052978 12beta-hydroxycalotropin C29H40O10 VPSWGLHADLBZCW-CSJYPWDASA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-19(27(16,13-30)11-21(20)39-29)10-22(31)26(2)17(5-6-28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m 548.26 42601447 CHEMBL447912 BXGC0052979 kuraramine C12H18N2O2 CUHBAHMWNDOHGZ-ZJUUUORDSA-N OC[C@H]1CN(C)C[C@H](C1)c1cccc(n1)O InChI=1S/C12H18N2O2/c1-14-6-9(8-15)5-10(7-14)11-3-2-4-12(16)13-11/h2-4,9-10,15H,5-8H2,1H3,(H,13,16)/t9-,10+/m1/s1 6-[(3S,5R)-5-(hydroxymethyl)-1-methylpiperidin-3-yl]-1H-pyridin-2-one 222.14 11447394 BXGC0052980 3,7-dimethyloct-6-en-1-yn-3-ol C10H16O YWTIDNZYLFTNQQ-UHFFFAOYSA-N C#CC(CCC=C(C)C)(O)C InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3 3,7-dimethyloct-6-en-1-yn-3-ol 152.12 62842 BXGC0052981 (-)-Balanophonin C20H20O6 GWCSSLSMGCFIFR-LNFBDUAVSA-N O=C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 (E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal 356.13 23252258 CHEMBL253335 BXGC0052982 n.a C32H42O10 NHELFTYSELEEFD-VIWDXOHVSA-N CCCCCC=CC=C[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+ 586.28 BXGC0052983 n.a C32H52O2 UDXDFWBZZQHDRO-NGIVGADOSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@]1(C)CC[C@@]1([C@@H]2[C@@H](C)[C@H](C)CC1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25+,26+,27-,29-,30+,31+,32-/m1/s1 468.4 BXGC0052984 n.a C21H30O3 SFDYMPBPKHWFDV-SREFCMODSA-N C[C@@H](C[C@H](C/C(=C/CCc1cocc1)/C)O)CCCc1cocc1 InChI=1S/C21H30O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h5,9-12,15-16,18,21-22H,3-4,6-8,13-14H2,1-2H3/b17-5+/t18-,21+/m1/s1 330.22 BXGC0052985 Valeric acid C5H10O2 NQPDZGIKBAWPEJ-SFIIULIVSA-N CCCC[11C](=O)O InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/i5-1 pentanoic acid 102.07 11297939 BXGC0052986 Liquiritin C21H22O9 DEMKZLAVQYISIA-ONJCETCRSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17-,18-,19+,20-,21-/m1/s1 (2R)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 418.13 92461015 BXGC0052987 methyl 5-O-caffeoyl-4-O-sinapoylquinate C28H30O13 HNVWFUAOTFONLC-WMUFCWPYSA-N COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](C[C@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)(O)C(=O)OC)cc(c1O)OC InChI=1S/C28H30O13/c1-37-20-11-16(12-21(38-2)25(20)34)6-9-24(33)41-26-19(31)13-28(36,27(35)39-3)14-22(26)40-23(32)8-5-15-4-7-17(29)18(30)10-15/h4-12,19,22,26,29-31,34,36H,13-14H2,1-3H3/b8-5+,9-6+/t19-,22-,26-,28+/m1/s1 methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate 574.17 11635556 CHEMBL474262 BXGC0052988 n.a C18H18O4 UDLGECIJZAXBNN-WMZOPIPTSA-N CC#CC#CC=C1C=C[C@@]2(O1)OC=C[C@@H]2OC(=O)CC(C)C InChI=1S/C18H18O4/c1-4-5-6-7-8-15-9-11-18(22-15)16(10-12-20-18)21-17(19)13-14(2)3/h8-12,14,16H,13H2,1-3H3/t16-,18-/m0/s1 298.12 BXGC0052989 Glycyrrhetinic Acid C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N O=C1C=C2C3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2(C1[C@@]1(C)CC[C@@H](C(C1CC2)(C)C)O)C)C)C(=O)O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 (2S,4aS,6aS,6bR,10S,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid 470.34 18526330 BXGC0052990 Acetylkaikasaponin III C50H80O18 UKPFVFBHAGBCKA-SIERVQKMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2OC(=O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C50H80O18/c1-22-31(53)33(55)37(59)42(62-22)67-39-34(56)32(54)26(21-51)64-43(39)68-40-36(58)35(57)38(41(60)61)66-44(40)65-29-14-15-48(8)27(46(29,5)6)13-16-50(10)28(48)12-11-24-25-19-45(3,4)20-30(63-23(2)52)47(25,7)17-18-49(24,50)9/h11,22,25-40,42- (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihy 968.53 101997830 BXGC0052991 n.a C30H42O4 ZVVPEBOPTVRCNV-LMGWMLIMSA-N OC(=O)[C@]12CC[C@@]3(C(=C2CC(C(=O)C1)(C)C)C=C[C@H]1[C@@]3(C)CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H42O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-21H,10-17H2,1-7H3,(H,33,34)/t20-,21-,27+,28-,29-,30-/m1/s1 466.31 BXGC0052992 METHYL TRIDECANOATE C14H28O2 JNDDPBOKWCBQSM-UHFFFAOYSA-N CCCCCCCCCCCCC(=O)OC InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3 methyl tridecanoate 228.21 15608 BXGC0052993 ignavine C27H31NO5 FOIZZXKAYVIZQC-HBFXMWHYSA-N C=C1[C@H]2CC3C4([C@@H]1O)[C@](C2)(O)C12C3N3[C@H](C4)[C@@H]2[C@](C3)([C@H]([C@@H](C1)OC(=O)c1ccccc1)O)C InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16?,17+,18+,19+,20?,21+,22-,24-,25?,26?,27-/m0/s1 449.22 3035320 BXGC0052994 n.a C36H48O19 NPSOGVDABORBNJ-SUDKHACTSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)C=Cc1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H48O19/c1-16-26(42)28(44)30(46)35(51-16)54-32-31(53-25(41)9-6-17-4-7-19(38)23(13-17)48-3)24(14-37)52-36(33(32)55-34-29(45)27(43)21(40)15-50-34)49-11-10-18-5-8-22(47-2)20(39)12-18/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/t16-,21+,24 784.28 BXGC0052995 5,7,3',4'-Tetrahydroxy-2',5'-Di(3-Methylbut-2-Enyl)Isoflavone C25H26O6 RWGZXUWGOARVDQ-UHFFFAOYSA-N CC(=CCc1c(O)c(O)c(cc1c1coc2c(c1=O)c(O)cc(c2)O)CC=C(C)C)C InChI=1S/C25H26O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)23(15)28)19-12-31-21-11-16(26)10-20(27)22(21)24(19)29/h5-6,9-12,26-28,30H,7-8H2,1-4H3 3-[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one 422.17 12096316 50442396 CHEMBL2442950 BXGC0052996 n.a C38H50O6 QDKLRKZQSOQWJQ-AKAMJVKKSA-N CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(C[C@H](C(=C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m1/s1 602.36 CHEMBL445599 BXGC0052997 caryolan-1-ol C15H26O FUQAYSQLAOJBBC-PAPYEOQZSA-N C[C@]12CCC[C@](C2)(O)[C@@H]2[C@@H](CC1)C(C2)(C)C InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1 222.2 11746218 CHEMBL3120650 BXGC0052998 n.a C27H30O15 JYXSWDCPHRTYGU-WLPGYADJSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,23-,26+,27+/m1/s1 594.16 BXGC0052999 (3S)-3alpha-[(E)-1-Methyl-2-(beta-D-glucopyranosyloxy)ethenyl]-4abeta,5beta-dimethyl-8beta-hydroxy-4,4a,5,6,7,8-hexahydronaphthalene-2(3H)-one C21H32O8 ZUXDAUFWFOCRLZ-LBZWAWMTSA-N OC[C@H]1O[C@@H](O/C=C(/[C@@H]2C[C@]3(C)[C@@H](C)CC[C@H](C3=CC2=O)O)\C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)12-7-21(3)11(2)4-5-14(23)13(21)6-15(12)24/h6,9,11-12,14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/b10-9+/t11-,12-,14+,16+,17+,18-,19+,20+,21+/m0/s1 (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one 412.21 53466551 CHEMBL1813465 BXGC0053000 Protostemonine C23H31NO6 JDGNFRYDHRYXNL-BBDFNLGKSA-N COC1=C(C)C(=O)O/C/1=C\1/O[C@H]2[C@H]([C@@H]1C)[C@@H]1CC[C@H](N1CCC2)[C@@H]1C[C@@H](C(=O)O1)C InChI=1S/C23H31NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h11-12,14-18H,5-10H2,1-4H3/b21-20+/t11-,12-,14-,15-,16+,17-,18+/m0/s1 417.22 10024975 BXGC0053001 Barbinervic acid C30H48O5 YLHQFGOOMKJFLP-MLGXDPEGSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23?,25+,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 10074243 BXGC0053002 Debilon C15H22O2 ALMYSFNKELLWOO-XANOUDBCSA-N O=C1C[C@@H](C)[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@H]2C1(C)C)C InChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1 (1aR,3R,7R,7aR,7bS)-3-hydroxy-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one 234.16 57391584 CHEMBL1933706 BXGC0053003 Schizonodiol C10H16O3 GTUFHYHOPUHIKF-QFSRMBNQSA-N CC1CC(=O)C(=C[C@H]1O)C(O)(C)C InChI=1S/C10H16O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h5-6,8,11,13H,4H2,1-3H3/t6?,8-/m1/s1 (4S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one 184.11 5321182 BXGC0053004 (4S,6S,8E,10S)-4,8,13-Trimethyl-6-methoxy-11-oxabicyclo[8.3.0]tridecane-1(13),7-diene-2,12-dione C16H22O4 ZCTBPMFXNAWMSW-FCCWEZMDSA-N CO[C@H]1C[C@H](C)CC(=O)C2=C(C(=O)O[C@H]2C/C(=C/1)/C)C InChI=1S/C16H22O4/c1-9-5-12(19-4)6-10(2)8-14-15(13(17)7-9)11(3)16(18)20-14/h6,9,12,14H,5,7-8H2,1-4H3/b10-6+/t9-,12-,14-/m0/s1 (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione 278.15 24882167 BXGC0053005 Manassantin B C41H48O11 GSWZMFDCPMPHDL-FZBBBUCASA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1 (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol 716.32 10439828 CHEMBL461308 BXGC0053006 threonine C4H9NO3 AYFVYJQAPQTCCC-GBXIJSLDSA-M [O-]C(=O)[C@H]([C@H](O)C)N InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1 (2S,3R)-2-amino-3-hydroxybutanoate 118.05 5460797 BXGC0053007 Scutianine F C38H45N5O5 OKWFLKIFQAURIN-RQXRXZBQSA-N CN[C@H](C(=O)N1CCC[C@H]1C(=N[C@@H]1C(=N[C@@H](Cc2ccccc2)C(=N/C=C\c2ccc(O[C@H]1C(C)C)cc2)O)O)O)Cc1ccccc1 InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)/b21-20 (2S)-N-[(2Z,6S,9S,10S)-6-benzyl-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-1-[(2S)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide 651.34 5281596 BXGC0053008 taxuspine D C39H48O13 YQWATTVJPRZZEE-HWFKHETCSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]1(C([C@H]([C@H]2OC(=O)C)CC(=C1C)OC(=O)C)(C)C)O InChI=1S/C39H48O13/c1-20-29(52-32(45)17-16-27-14-12-11-13-15-27)19-31(48-23(4)41)38(10)33(20)34(49-24(5)42)28-18-30(47-22(3)40)21(2)39(46,37(28,8)9)36(51-26(7)44)35(38)50-25(6)43/h11-17,28-29,31,33-36,46H,1,18-19H2,2-10H3/b17-16+/t28-,29-,31-,33-,34+,35-, 724.31 5321746 CHEMBL129793 BXGC0053009 n.a C27H30O16 PLKUTZNSKRWCCA-MUDWGLKUSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17-,18+,20+,21-,22+,23+,24-,26 612.17 BXGC0053010 GYMNASTERKOREAYNE E C17H24O3 BEZRAMBFCSSHHE-MTQUPGJJSA-N C[C@@H]([C@@H](C#CC#C[C@H](/C=C/CCCCCC=C)O)O)O InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9+/t15-,16-,17+/m0/s1 (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol 276.17 44566958 50379282 CHEMBL501416 BXGC0053011 1-[(3S)-3alpha,4beta-Diacetoxypyrrolizino]-3-phenyl-2-propene-1-one C17H19NO5 BLUFKOASZPTGNZ-FHQWLQQXSA-N O=C(N1C[C@@H]([C@H](C1)OC(=O)C)OC(=O)C)/C=C/c1ccccc1 InChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3/b9-8+/t15-,16-/m0/s1 [(3S,4S)-4-acetyloxy-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-3-yl] acetate 317.13 11638279 BXGC0053012 1-Epideacetylbowdensine C19H23NO6 DTTIPGMCFAKXCP-UAFONNFLSA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3CC[C@@H]([C@@H]4O)OC(=O)C InChI=1S/C19H23NO6/c1-10(21)26-13-3-4-15-19(18(13)22)5-6-20(15)8-11-12(19)7-14-17(16(11)23-2)25-9-24-14/h7,13,15,18,22H,3-6,8-9H2,1-2H3/t13-,15+,18-,19-/m0/s1 361.15 56928078 BXGC0053013 heliantriol B2 C30H50O3 TWKNDDJHVQUEJF-NXUDHOIXSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](C[C@@H]1O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30-/m0/s1 (1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol 458.38 9890381 CHEMBL3391800 BXGC0053014 Deoxyparguerol C22H33BrO4 UVYAPBDOYMZESV-UCUHEJSZSA-N OC[C@@H]([C@@]1(C)CC=C2[C@@H](C1)[C@H](O)C[C@H]1[C@@]2(C)C[C@@H](OC(=O)C)[C@H]2[C@]1(C)C2)Br InChI=1S/C22H33BrO4/c1-12(25)27-17-10-22(4)14-5-6-20(2,19(23)11-24)8-13(14)16(26)7-18(22)21(3)9-15(17)21/h5,13,15-19,24,26H,6-11H2,1-4H3/t13-,15+,16-,17-,18-,19+,20+,21+,22+/m1/s1 [(1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate 440.16 73628 BXGC0053015 gardenoin A C30H40O5 GHKXTBCFVSTLGB-VVYDSIJPSA-N OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3C[C@@H]3[C@H]1C(=C)C(=O)O3)(C)CC[C@@H]2[C@@H](Cc1occ(c1)C)C)C InChI=1S/C30H40O5/c1-17-12-20(34-15-17)13-18(2)21-6-8-28(5)23-14-22-25(19(3)26(33)35-22)30(9-7-24(31)32)16-29(23,30)11-10-27(21,28)4/h12,15,18,21-23,25H,3,6-11,13-14,16H2,1-2,4-5H3,(H,31,32)/t18-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1 480.29 44627501 CHEMBL1087147 BXGC0053016 gentiodelphin C51H52O28 CMHKKALEZOJWDP-SYEACPEDSA-O OCC1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O[C@@H]2OC(COC(=O)C=Cc3ccc(c(c3)O)O)[C@H]([C@@H](C2O)O)O)O)O)O[C@@H]2OC(COC(=O)C=Cc3ccc(c(c3)O)O)[C@H]([C@@H](C2O)O)O)C(C([C@@H]1O)O)O InChI=1S/C51H52O28/c52-16-33-39(62)42(65)45(68)51(77-33)76-32-15-23-29(13-22(53)14-30(23)74-49-46(69)43(66)40(63)34(78-49)17-71-36(59)7-3-19-1-5-24(54)26(56)9-19)73-48(32)21-11-28(58)38(61)31(12-21)75-50-47(70)44(67)41(64)35(79-50)18-72-37(60)8-4-20-2-6-2 [(3S,4S,6S)-6-[5-[5-[(2S,4S,5S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3- 1114.28 44256882 BXGC0053017 n.a C37H39NO8 WQWQXHJOHCKMLS-APSUIMNOSA-N O=C(O[C@H]1C[C@@H]2[C@H]([C@]3([C@@]1(C)[C@H](CC[C@]3(C)O)OC(=O)c1ccccc1)OC2(C)C)OC(=O)c1cccnc1)/C=C/c1ccccc1 InChI=1S/C37H39NO8/c1-34(2)27-22-29(43-30(39)18-17-24-12-7-5-8-13-24)36(4)28(44-32(40)25-14-9-6-10-15-25)19-20-35(3,42)37(36,46-34)31(27)45-33(41)26-16-11-21-38-23-26/h5-18,21,23,27-29,31,42H,19-20,22H2,1-4H3/b18-17+/t27-,28+,29+,31-,35+,36+,37+/m1/s1 625.27 57333432 CHEMBL1951084 BXGC0053018 n.a C40H54O3 NIHNIMGOYVRMKW-PRCBNDTESA-N O[C@@H]1CC(=C)[C@@](C(C1)(C)C)(O)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=CC=CC1(C)C)C)\C)\C)/C)/C InChI=1S/C40H54O3/c1-29(18-13-19-31(3)23-24-36-32(4)22-15-25-38(36,7)8)16-11-12-17-30(2)20-14-21-33(5)37(42)28-40(43)34(6)26-35(41)27-39(40,9)10/h11-25,35-36,41,43H,6,26-28H2,1-5,7-10H3/b12-11+,18-13+,20-14+,24-23+,29-16+,30-17+,31-19+,33-21+/t35-,36+,40+ (3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1R,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-2-one 582.41 21773684 BXGC0053019 Resiniferatoxin C37H40O9 DSDNAKHZNJAGHN-GGIHZKEUSA-N COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3OC4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@]3(O4)C(=C)C)C)Cc1ccccc1 InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1 628.27 44564218 50366620 CHEMBL448382 BXGC0053020 Pubescone C14H22O2 CAZUDQZWTAQDDH-OXHZDVMGSA-N CC(=O)CC[C@@H]1[C@@H]2[C@H]1[C@H](C(C)C)C(=O)CC2 InChI=1S/C14H22O2/c1-8(2)13-12(16)7-6-11-10(14(11)13)5-4-9(3)15/h8,10-11,13-14H,4-7H2,1-3H3/t10-,11-,13-,14+/m1/s1 (1R,5S,6S,7R)-7-(3-oxobutyl)-5-propan-2-ylbicyclo[4.1.0]heptan-4-one 222.16 102054514 CHEMBL4067242 BXGC0053021 Threo-Guaiacylglycerol 8'-Vanillin Ether C18H20O7 BRWKQWFEHBAUSN-QZTJIDSGSA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C=O InChI=1S/C18H20O7/c1-23-15-8-12(4-5-13(15)21)18(22)17(10-20)25-14-6-3-11(9-19)7-16(14)24-2/h3-9,17-18,20-22H,10H2,1-2H3/t17-,18-/m1/s1 4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzaldehyde 348.12 73350869 CHEMBL2430313 BXGC0053022 cis-3-Heptene C7H14 WZHKDGJSXCTSCK-ALCCZGGFSA-N CCC/C=C\CC InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5- (Z)-hept-3-ene 98.11 5357258 BXGC0053023 Malasseziacitrin C29H19N3O2 PUFBETSPEKSOSF-LEAFIULHSA-N O=C1O[C@H]2C(=C1c1c[nH]c3c1cccc3)c1c([C@H]2c2c[nH]c3c2cccc3)[nH]c2c1cccc2 InChI=1S/C29H19N3O2/c33-29-24(18-13-30-20-10-4-1-7-15(18)20)26-23-17-9-3-6-12-22(17)32-27(23)25(28(26)34-29)19-14-31-21-11-5-2-8-16(19)21/h1-14,25,28,30-32H/t25-,28-/m1/s1 441.15 101746401 BXGC0053024 n.a C20H28O9 QASFGTPMWKRNSJ-IEGGGLJLSA-N O[C@H]1CC(=C2[C@@]([C@@H]1O)(C)[C@H]1[C@@]3(O)OC[C@]41[C@@H](C2)OC(=O)[C@@H]([C@]4([C@H]([C@H]3O)C)O)O)C InChI=1S/C20H28O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h8,10-14,16,21-24,26-27H,4-6H2,1-3H3/t8-,10-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1 412.17 BXGC0053025 1,6-Octadien-3-ol C8H14O OSLCPZYIPCXBMS-HWKANZROSA-N C/C=C/CCC(C=C)O InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h3-5,8-9H,2,6-7H2,1H3/b5-3+ (6E)-octa-1,6-dien-3-ol 126.1 11040710 BXGC0053026 8-C-Methylgalangin C16H12O5 SZEGGRGYVVQDCY-UHFFFAOYSA-N Oc1cc(O)c2c(c1C)oc(c(c2=O)O)c1ccccc1 InChI=1S/C16H12O5/c1-8-10(17)7-11(18)12-13(19)14(20)16(21-15(8)12)9-5-3-2-4-6-9/h2-7,17-18,20H,1H3 3,5,7-trihydroxy-8-methyl-2-phenylchromen-4-one 284.07 44258729 BXGC0053027 Flavonol C15H10O3 HVQAJTFOCKOKIN-UHFFFAOYSA-M O=c1c([O-])c(oc2c1cccc2)c1ccccc1 InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H/p-1 4-oxo-2-phenylchromen-3-olate 237.06 25201487 BXGC0053028 n.a C21H22O6 PUJSPQKGZNTZCR-YOCVDRLZSA-N COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(cc1)O)O[C@@H](C2)C(O)(C)C InChI=1S/C21H22O6/c1-21(2,25)18-10-14-16(24)11-17(26-3)19(20(14)27-18)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+/t18-/m0/s1 370.14 BXGC0053029 22Beta-Senecioyloxy-3-Oxo-Olean-12-En-28-Oic Acid C35H52O5 VYPAPFHUHDWCBI-QQAPFUPGSA-N CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)C InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1 (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid 552.38 15560077 CHEMBL2413418 BXGC0053030 pentostatin C11H16N4O4 FPVKHBSQESCIEP-FNCVBFRFSA-N OC[C@H]1O[C@H](C[C@H]1O)n1cnc2c1NC=NC[C@H]2O InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7-,8-,9-/m1/s1 (8R)-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol 268.12 44283251 BXGC0053031 Pteroside W C21H30O9 XQSJNLITOZBRQK-ORRCJIOJSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2CO)C(=O)C([C@@H]3O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H30O9/c1-9-6-11-14(19(28)21(2,3)18(11)27)12(7-22)10(9)4-5-29-20-17(26)16(25)15(24)13(8-23)30-20/h6,13,15-18,20,22-27H,4-5,7-8H2,1-3H3/t13-,15-,16+,17-,18-,20-/m1/s1 (3R)-3-hydroxy-7-(hydroxymethyl)-2,2,5-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3H-inden-1-one 426.19 101593494 CHEMBL4081096 BXGC0053032 3-Acetoxy-4-cadinen-8-one C17H26O3 BJLBGEPDNAWIIP-NKJUWPKISA-N CC(=O)O[C@H]1C[C@H]2[C@H](C)CC(=O)[C@H]([C@H]2C=C1C)C(C)C InChI=1S/C17H26O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,9-10,13-14,16-17H,7-8H2,1-5H3/t10-,13+,14+,16+,17+/m1/s1 [(2S,4aR,5S,8R,8aS)-3,8-dimethyl-6-oxo-5-propan-2-yl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate 278.19 91895388 BXGC0053033 n.a C27H26O7 CMIPGPXJTWZURY-KDYSTLNUSA-N COc1cc(O)cc2c1c1cc3c(cc1CC2)OC[C@H]([C@@H]3OC(=O)C)c1ccc(c(c1)OC)O InChI=1S/C27H26O7/c1-14(28)34-27-20-12-19-15(4-5-17-8-18(29)11-25(32-3)26(17)19)9-23(20)33-13-21(27)16-6-7-22(30)24(10-16)31-2/h6-12,21,27,29-30H,4-5,13H2,1-3H3/t21-,27+/m0/s1 462.17 BXGC0053034 n.a C25H30O6 PMFICSJNAUBMIQ-IVZQSRNASA-N CC(=C)[C@@H](Cc1c(O)cc(c2c1O[C@H](CC2=O)c1ccccc1O)O)CCC(O)(C)C InChI=1S/C25H30O6/c1-14(2)15(9-10-25(3,4)30)11-17-19(27)12-20(28)23-21(29)13-22(31-24(17)23)16-7-5-6-8-18(16)26/h5-8,12,15,22,26-28,30H,1,9-11,13H2,2-4H3/t15-,22-/m1/s1 426.2 BXGC0053035 Isodemethylwedelolactone C15H8O7 OBEHELRBTWMPHI-UHFFFAOYSA-N Oc1cc(O)c2c(c1)c1oc3c(c1c(=O)o2)cc(c(c3)O)O InChI=1S/C15H8O7/c16-5-1-7-13(10(19)2-5)22-15(20)12-6-3-8(17)9(18)4-11(6)21-14(7)12/h1-4,16-19H 2,4,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one 300.03 5318547 BXGC0053036 (1S,4abeta)-2-Isopropylidene-5,6beta,8aalpha-trimethyl-5beta-(2,5-dihydroxy-3-methylbenzyl)decalin-1alpha-propanoic acid C27H40O4 FPSQJJBBHVWTQR-OKCOMGSXSA-N OC(=O)CC[C@@H]1C(=C(C)C)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)Cc1cc(O)cc(c1O)C)C InChI=1S/C27H40O4/c1-16(2)21-7-9-23-26(5,22(21)8-10-24(29)30)12-11-18(4)27(23,6)15-19-14-20(28)13-17(3)25(19)31/h13-14,18,22-23,28,31H,7-12,15H2,1-6H3,(H,29,30)/t18-,22+,23-,26-,27-/m0/s1 3-[(1S,4aR,5S,6S,8aR)-5-[(2,5-dihydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid 428.29 10873644 BXGC0053037 28-Hydroxyglochidone C30H46O2 SWXIPZXTCYKJSD-CNRMHUMKSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C(=C)C InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h12-13,20-23,25,31H,1,8-11,14-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1 438.35 11166531 CHEMBL512491 BXGC0053038 Saucerneol Methyl Ether C32H40O8 JYXVAMLAJSGCDL-PLCQSOOISA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)OC InChI=1S/C32H40O8/c1-18-19(2)32(40-31(18)22-10-13-25(35-5)28(16-22)37-7)23-11-14-26(29(17-23)38-8)39-20(3)30(33)21-9-12-24(34-4)27(15-21)36-6/h9-20,30-33H,1-8H3/t18-,19-,20-,30+,31+,32+/m1/s1 (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol 552.27 10030510 CHEMBL3105545 BXGC0053039 n.a C30H22O9 SFIBBWQCUADULX-HSZRJFAPSA-N Oc1ccc(cc1)[C@H]1CCc2c(O1)c1c(cc2O)oc(c1C(=O)c1c(O)cc(cc1O)O)c1ccc(cc1)O InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-24-26(30(19)38-23)27(29(39-24)15-3-7-17(32)8-4-15)28(37)25-21(35)11-18(33)12-22(25)36/h1-8,11-13,23,31-36H,9-10H2/t23-/m1/s1 526.13 BXGC0053040 n.a C45H74O19 CGORMVKERVDQKF-UBCYZFSOSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H 918.48 44255146 CHEMBL1078704 BXGC0053041 1-[2-[1-[methyl]ethenyl]-6-hydroxybenzofuran-5-yl]ethanone C15H14O5 WKTBMSBPLSKSKZ-UHFFFAOYSA-N CC(=O)OCC(=C)c1oc2c(c1)cc(c(c2)C(=O)C)O InChI=1S/C15H14O5/c1-8(7-19-10(3)17)14-5-11-4-13(18)12(9(2)16)6-15(11)20-14/h4-6,18H,1,7H2,2-3H3 2-(6-acetyl-5-hydroxy-1-benzofuran-2-yl)prop-2-enyl acetate 274.08 85775718 BXGC0053042 n.a C33H45NO10 FIDOCHXHMJHKRW-UZWGRZEHSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25-,26+,27+,28+,30+,31-,32+,33-/ 615.3 BXGC0053043 Hydroxymangiferolic acid C29H46O4 JHNPSDFJISCODJ-HNUKLNQISA-N OC/C(=C/CCC([C@H]1CCC2[C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CC[C@@H](C2(C)C)O)C)/C(=O)O InChI=1S/C29H46O4/c1-18(6-5-7-19(16-30)25(32)33)20-8-9-21-22-10-11-23-26(2,3)24(31)12-13-29(23)17-28(22,29)15-14-27(20,21)4/h7,18,20-24,30-31H,5-6,8-17H2,1-4H3,(H,32,33)/b19-7-/t18?,20-,21?,22?,23?,24+,27-,28+,29-/m1/s1 458.34 5318257 BXGC0053044 n.a C21H25NO5S AONAZOLOPHLZDH-LLFZRSNRSA-N C/C=C(\C(=O)O[C@@H]1C[C@H](Oc2c(C1=C)c1scnc1c(c2O)C)C(O)(C)C)/C InChI=1S/C21H25NO5S/c1-7-10(2)20(24)26-13-8-14(21(5,6)25)27-18-15(11(13)3)19-16(22-9-28-19)12(4)17(18)23/h7,9,13-14,23,25H,3,8H2,1-2,4-6H3/b10-7-/t13-,14+/m1/s1 403.15 BXGC0053045 18-Nordehydroabietan-4beta-ol C19H28O SOJWLJKPIIODOH-QRVBRYPASA-N CC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@]1(C)O)C InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-18(16,3)10-5-11-19(17,4)20/h6,8,12-13,17,20H,5,7,9-11H2,1-4H3/t17-,18-,19+/m1/s1 (1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol 272.21 26183496 BXGC0053046 2,5-Dihydroxycinnamic acid C9H8O4 JXIPYOZBOMUUCA-DAFODLJHSA-N OC(=O)/C=C/c1cc(O)ccc1O InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-1+ (E)-3-(2,5-dihydroxyphenyl)prop-2-enoic acid 180.04 6442618 50025476 CHEMBL450484 BXGC0053047 n.a C45H38O16 XMDMDCDOLAPMTE-ZVAKMKHTSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1cc2c(cc1O)O[C@@H]([C@H]([C@@H]2c1cc2c(cc1O)O[C@@H]([C@H]([C@@H]2O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H38O16/c46-20-4-5-21-34(12-20)59-43(17-1-6-26(47)31(52)9-17)40(56)37(21)22-13-24-35(15-29(22)50)60-44(18-2-7-27(48)32(53)10-18)41(57)38(24)23-14-25-36(16-30(23)51)61-45(42(58)39(25)55)19-3-8-28(49)33(54)11-19/h1-16,37-58H/t37-,38-,39-,40+,41+, 834.22 BXGC0053048 1-Methyl-1-[(2R,4aalpha)-decahydro-8-methylene-8aalpha-methylnaphthalene-2-yl]ethyl 3-O,4-O,6-O-triacetyl-beta-D-glucopyranoside C27H42O9 WRFCSYVHBATOBX-QEQROKPYSA-N CC(=O)OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@H]3[C@@](C2)(C)C(=C)CCC3)(C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O InChI=1S/C27H42O9/c1-15-9-8-10-19-11-12-20(13-27(15,19)7)26(5,6)36-25-22(31)24(34-18(4)30)23(33-17(3)29)21(35-25)14-32-16(2)28/h19-25,31H,1,8-14H2,2-7H3/t19-,20-,21-,22-,23-,24-,25+,27-/m1/s1 [(2R,3R,4R,5R,6S)-6-[2-[(2R,4aR,8aS)-8a-methyl-8-methylidene-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-yloxy]-3,4-diacetyloxy-5-hydroxyoxan-2-yl]methyl acetate 510.28 16099569 BXGC0053049 galgravin C22H28O5 JLJAVUZBHSLLJL-GKHNXXNSSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1 (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane 372.19 443026 CHEMBL4102990 BXGC0053050 n.a C10H12N2O4 GKJVPLAZDPXARG-UHFFFAOYSA-N O=NN=Cc1cc(OC)c(cc1OC)OC InChI=1S/C10H12N2O4/c1-14-8-5-10(16-3)9(15-2)4-7(8)6-11-12-13/h4-6H,1-3H3 224.08 BXGC0053051 pinacol C6H14O2 IVDFJHOHABJVEH-UHFFFAOYSA-N CC(C(O)(C)C)(O)C InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3 2,3-dimethylbutane-2,3-diol 118.1 6425 CHEMBL3289669 BXGC0053052 Jatamanvaltrate H C22H34O9 GGDYOYOEMNQXNC-PNBTUHDLSA-N OC[C@@]1(O)[C@@H](OC(=O)C)C[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)CC(C)C)OC(=O)CC(C)C InChI=1S/C22H34O9/c1-12(2)6-18(25)28-9-15-10-29-21(31-19(26)7-13(3)4)20-16(15)8-17(30-14(5)24)22(20,27)11-23/h10,12-13,16-17,20-21,23,27H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1 [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate 442.22 42640470 CHEMBL559515 BXGC0053053 cerberin C32H48O9 UYQMTWMXBKEHJQ-IVHDSYOHSA-N CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1 [(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate 576.33 10031063 CHEMBL554969 BXGC0053054 12-hydroxytremetone-12-O-beta-D-glucopyranoside C13H14O3 JRWKMIYLVXKKAN-ZDUSSCGKSA-N OCC(=C)[C@@H]1Cc2c(O1)ccc(c2)C(=O)C InChI=1S/C13H14O3/c1-8(7-14)13-6-11-5-10(9(2)15)3-4-12(11)16-13/h3-5,13-14H,1,6-7H2,2H3/t13-/m0/s1 218.09 10262829 CHEMBL390376 BXGC0053055 Isobauerenyl acetate C32H52O2 GXGXUGKOSZFXNS-AULXUAOGSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h20-21,25-27H,10-19H2,1-9H3/t20-,21+,25+,26+,27-,29-,30-,31-,32+/m1/s1 [(3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl] acetate 468.4 181096 BXGC0053056 4-Methyl-1-cyclohexene C7H12 FSWCCQWDVGZMRD-UHFFFAOYSA-N CC1CCC=CC1 InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3 4-methylcyclohexene 96.09 11572 BXGC0053057 n.a C43H72O15 LGEPCXUCMCNZFV-BOFCYVIISA-N OC[C@H]1O[C@H](O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@]2(C)C[C@@H](OC(=O)C)[C@@H](C(O2)(C)C)O)C)C)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C43H72O15/c1-20(45)54-24-17-43(9,58-39(4,5)35(24)52)21-10-14-42(8)29(21)22(46)16-27-40(6)13-12-28(38(2,3)26(40)11-15-41(27,42)7)56-37-34(32(50)31(49)25(18-44)55-37)57-36-33(51)30(48)23(47)19-53-36/h21-37,44,46-52H,10-19H2,1-9H3/t21-,22+,23-,24+,2 828.49 BXGC0053058 Shomaside E C25H30O11 IFIROPVBDHQJPB-BIZNYIQVSA-N OCCc1ccc(cc1OC)OC(=O)/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H30O11/c1-32-18-12-16(6-5-15(18)9-10-26)34-21(28)8-4-14-3-7-17(19(11-14)33-2)35-25-24(31)23(30)22(29)20(13-27)36-25/h3-8,11-12,20,22-27,29-31H,9-10,13H2,1-2H3/b8-4+/t20-,22+,23+,24-,25-/m1/s1 [4-(2-hydroxyethyl)-3-methoxyphenyl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate 506.18 46210035 CHEMBL1096246 BXGC0053059 burchellin C20H20O5 SOLJFAQVSWXZEQ-CFGAKRJMSA-N C=CC[C@@]12C=C(OC)C(=O)C=C1O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-4-7-20-10-17(22-3)14(21)9-18(20)25-19(12(20)2)13-5-6-15-16(8-13)24-11-23-15/h4-6,8-10,12,19H,1,7,11H2,2-3H3/t12-,19+,20+/m1/s1 (2S,3S,3aR)-2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one 340.13 10903924 BXGC0053060 denudatine C22H33NO2 OVXLNQAYPUEDSI-CNEDWAKUSA-N CCN1C[C@]2(C)CCC[C@]34[C@H]1C(C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@H](CC1)C(=C)[C@H]2O InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14?,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1 343.25 441729 BXGC0053061 Trachinodiol C20H32O2 AYJDZPIYFBFTNU-BASOQKIWSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@H](O)[C@]13[C@H]2C[C@@H]2[C@H](C1)[C@@]2(C3)C)C InChI=1S/C20H32O2/c1-17(11-21)5-4-6-18(2)14(17)8-16(22)20-9-13-12(7-15(18)20)19(13,3)10-20/h12-16,21-22H,4-11H2,1-3H3/t12-,13+,14-,15+,16+,17-,18-,19-,20-/m1/s1 304.24 101306892 BXGC0053062 (16S)-9,12beta,16-Trihydroxy-17-[(E)-2-methyl-2-butenoyloxy]kauran-19-oic acid C25H38O7 IGZHPMRMPWASLT-DYISRMJYSA-N C/C=C(/C(=O)OC[C@]1(O)C[C@@]23C[C@H]1[C@H](O)C[C@@]3(O)[C@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C)\C InChI=1S/C25H38O7/c1-5-15(2)19(27)32-14-24(30)13-23-10-7-18-21(3,20(28)29)8-6-9-22(18,4)25(23,31)12-17(26)16(24)11-23/h5,16-18,26,30-31H,6-14H2,1-4H3,(H,28,29)/b15-5+/t16-,17+,18+,21-,22+,23-,24+,25+/m0/s1 450.26 102056179 BXGC0053063 n.a C24H32O4 SXYXAGRXNUGPEZ-UHFFFAOYSA-N CC(=O)Oc1cc2c(cc1C(C)C)ccc(c2CCCC(OC(=O)C)(C)C)C InChI=1S/C24H32O4/c1-15(2)21-13-19-11-10-16(3)20(22(19)14-23(21)27-17(4)25)9-8-12-24(6,7)28-18(5)26/h10-11,13-15H,8-9,12H2,1-7H3 384.23 BXGC0053064 Licoricidin C26H32O5 GBRZTUJCDFSIHM-KRWDZBQOSA-N COc1c2C[C@@H](COc2cc(c1CC=C(C)C)O)c1ccc(c(c1O)CC=C(C)C)O InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3/t17-/m0/s1 4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol 424.22 480865 50172098 CHEMBL1929043 BXGC0053065 N-[6-(acridin-9-ylamino)hexyl]benzamide C26H27N3O JTYVPRRAWICLKB-UHFFFAOYSA-N OC(=NCCCCCCN=c1c2ccccc2[nH]c2c1cccc2)c1ccccc1 InChI=1S/C26H27N3O/c30-26(20-12-4-3-5-13-20)28-19-11-2-1-10-18-27-25-21-14-6-8-16-23(21)29-24-17-9-7-15-22(24)25/h3-9,12-17H,1-2,10-11,18-19H2,(H,27,29)(H,28,30) N-[6-(acridin-9-ylamino)hexyl]benzamide 397.22 146515 BXGC0053066 ardisimamilloside B C53H84O22 PBWPIOCXFOKCHR-OTYUIKHKSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)C)C)[C@@H]([C@H]([C@@ InChI=1S/C53H84O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17- 1072.55 101084582 BXGC0053067 12beta,14,19-Trihydroxy-3beta-[4-O-(beta-D-glucopyranosyl)-6-deoxy-beta-D-allopyranosyloxy]-5alpha-card-20(22)-enolide C35H54O15 WUDWVYDGLPDSHP-AWPOJWOVSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H54O15/c1-15-30(50-32-28(43)26(41)25(40)22(12-36)49-32)27(42)29(44)31(47-15)48-18-5-7-34(14-37)17(10-18)3-4-20-21(34)11-23(38)33(2)19(6-8-35(20,33)45)16-9-24(39)46-13-16/h9,15,17-23,25-32,36-38,40-45H,3-8,10-14H2,1-2H3/t15-,17+,18+,19-,20-,21+ 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocy 714.35 11765396 BXGC0053068 euchrenone-a7 C20H20O5 JJOUBYOHNYJCOU-UHFFFAOYSA-N CC(=CCc1c(O)ccc2c1OC(CC2=O)c1ccc(cc1O)O)C InChI=1S/C20H20O5/c1-11(2)3-5-14-16(22)8-7-15-18(24)10-19(25-20(14)15)13-6-4-12(21)9-17(13)23/h3-4,6-9,19,21-23H,5,10H2,1-2H3 2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 340.13 10291003 CHEMBL4245610 BXGC0053069 p-Coumaroylputrescine C13H18N2O2 CJHDBEPXEKGBDW-VMPITWQZSA-N NCCCCN=C(/C=C/c1ccc(cc1)O)O InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/b8-5+ (E)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)prop-2-enamide 234.14 6439562 CHEMBL373847 BXGC0053070 handelin C32H40O8 DSNIKOZTDZBWKD-XMNJDQQWSA-N CC(=O)O[C@@H]1CC2[C@@H](C3C([C@]1(C)O)CC=C3C)OC(=O)C12CC23C(C1(C)C=C2)[C@H]1OC(=O)C(=C)C1CC[C@@]3(C)O InChI=1S/C32H40O8/c1-15-7-8-19-22(15)24-20(13-21(30(19,6)37)38-17(3)33)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-29(31,5)36)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18?,19?,20?,21-,22?,23+,24+,25?,28?,29-,30+,31?,32?/m1/s1 552.27 3085251 BXGC0053071 Deltonin C45H72O17 OLAMGHNQGZIWHZ-LOHCFIQDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3C(C)C3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1- 884.48 24883847 BXGC0053072 n.a C30H50O2 IOPDFSGGBHSXSV-CCQRULHUSA-N C=C1CC[C@]2([C@@H]([C@@H]1C)[C@@H]1CC[C@@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23+,24+,25+,27-,28-,29-,30-/m1/s1 442.38 BXGC0053073 n.a C30H48O2 QFRCURHUZZMOMI-AOTSYCJBSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)C(=O)C[C@@]1([C@H]2CC(C)(C)CC1)C)C InChI=1S/C30H48O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)15-16-29(7)23-17-25(2,3)13-14-26(23,4)18-24(32)30(22,29)8/h19,21-23H,9-18H2,1-8H3/t19-,21+,22-,23+,26+,27+,28-,29-,30-/m0/s1 440.37 BXGC0053074 n.a C15H24O MBCCYMFBPDSCIK-RMRHIDDWSA-N CC(=C)[C@H]1CC(=O)[C@@H]2[C@@](C1)(C)[C@@H](C)CCC2 InChI=1S/C15H24O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m0/s1 220.18 BXGC0053075 Ursolic acid deriv. C33H50O6 BXCDNFMSWNBZGR-YKOFDZHISA-N OC(=O)CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C InChI=1S/C33H50O6/c1-19-10-15-33(28(37)38)17-16-31(6)21(27(33)20(19)2)8-9-23-30(5)13-12-24(39-26(36)18-25(34)35)29(3,4)22(30)11-14-32(23,31)7/h8,19-20,22-24,27H,9-18H2,1-7H3,(H,34,35)(H,37,38)/t19-,20+,22?,23?,24+,27?,30+,31-,32-,33+/m1/s1 (1S,2R,4aS,6aS,6bR,10S,12aR)-10-(2-carboxyacetyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 542.36 470639 BXGC0053076 Pterosin K C15H19ClO2 PIZARWYEACWLJN-HNNXBMFYSA-N ClCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3/t15-/m0/s1 (2S)-6-(2-chloroethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one 266.11 148420 BXGC0053077 n.a C19H24O7 IUIVRLHBHXFXOU-ADPKDYGPSA-N O=C1O[C@H]2[C@H]([C@@H]1[C@@]1(C)C(=O)C=C3[C@@]([C@@H]1[C@@H]2O)(C)[C@@H](O)[C@@H]([C@H]1[C@]3(C)O1)O)C InChI=1S/C19H24O7/c1-6-9-16(24)25-12(6)10(21)13-17(2)7(5-8(20)18(9,13)3)19(4)15(26-19)11(22)14(17)23/h5-6,9-15,21-23H,1-4H3/t6-,9-,10+,11-,12-,13-,14-,15-,17+,18+,19+/m0/s1 364.15 BXGC0053078 Pinosylvin Methyl Ether C15H14O2 JVIXPWIEOVZVJC-BQYQJAHWSA-N COc1cc(/C=C/c2ccccc2)cc(c1)O InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+ 3-methoxy-5-[(E)-2-phenylethenyl]phenol 226.1 5281719 50140143 CHEMBL186366 BXGC0053079 hainanolide C19H18O4 QNJIIOHVULPMRL-MBKAUVROSA-N O=c1cc2CC[C@@]34[C@@H]5c2c(c(c1)C)C1[C@@H]5[C@H](C(O1)[C@@H]4C)OC3=O InChI=1S/C19H18O4/c1-7-5-10(20)6-9-3-4-19-8(2)15-17(23-18(19)21)13-14(19)12(9)11(7)16(13)22-15/h5-6,8,13-17H,3-4H2,1-2H3/t8-,13+,14+,15?,16?,17+,19+/m0/s1 310.12 56841078 BXGC0053080 kuraridinol C26H32O7 YXLKVASXUULQJH-VQHVLOKHSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1O)O)O)CC(C(=C)C)CCC(O)(C)C InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+ (E)-1-[2,4-dihydroxy-3-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-6-methoxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one 456.21 5318880 BXGC0053081 AKOS032962663 C32H48O5 RJEUVXAJCYTMIC-LRFNUQPTSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2[C@@H]2O[C@@H]2[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)C)C InChI=1S/C32H48O5/c1-18(33)35-21-10-11-28(6)19(27(21,4)5)9-12-29(7)23(28)22-24(36-22)32-20-17-26(2,3)13-15-31(20,25(34)37-32)16-14-30(29,32)8/h19-24H,9-17H2,1-8H3/t19-,20+,21-,22-,23+,24-,28-,29+,30-,31-,32+/m0/s1 512.35 21626351 BXGC0053082 alpha-Epoxysitostanol C29H50O2 ZBNPKSZFWFSSQK-RUEXPLNMSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)O)O2)C InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-,28-,29+/m1/s1 430.38 11258969 CHEMBL585513 BXGC0053083 n.a C20H32O5 DEWLHZQVWXKVNO-SUKDQFRTSA-N OC=C([C@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)O InChI=1S/C20H32O5/c1-17-8-5-9-18(2,16(23)24)13(17)6-10-19(3)14(17)7-11-20(4,25-19)15(22)12-21/h12-14,21-22H,5-11H2,1-4H3,(H,23,24)/t13-,14-,17+,18-,19-,20+/m1/s1 352.22 BXGC0053084 Agrimol C C36H44O12 PFWJPXGNICZIQB-UHFFFAOYSA-N CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)CCC)OC)O InChI=1S/C36H44O12/c1-8-11-22(37)25-31(43)20(14-18-28(40)16(4)35(47-6)26(33(18)45)23(38)12-9-2)30(42)21(32(25)44)15-19-29(41)17(5)36(48-7)27(34(19)46)24(39)13-10-3/h40-46H,8-15H2,1-7H3 1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one 668.28 442900 BXGC0053085 gambogic acid C38H44O8 GEZHEQNLKAOMCA-WZSDKLKESA-N CC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC([C@@H]4C[C@@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27-,36+,37-,38+ 628.3 86767267 BXGC0053086 Crispine D C20H31N7O2 WKRLLRULODTOQU-UHFFFAOYSA-N COc1cc2c(CCCNC(=N)N)ncc(c2cc1OC)CCCCNC(=N)N InChI=1S/C20H31N7O2/c1-28-17-10-14-13(6-3-4-8-25-19(21)22)12-27-16(7-5-9-26-20(23)24)15(14)11-18(17)29-2/h10-12H,3-9H2,1-2H3,(H4,21,22,25)(H4,23,24,26) 2-[3-[4-[4-(diaminomethylideneamino)butyl]-6,7-dimethoxyisoquinolin-1-yl]propyl]guanidine 401.25 10069639 BXGC0053087 n.a C94H148O43 XTKIFEUKAOFVDD-YVSQCEKWSA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)O[C@@H]1[C@@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CCC(C[C@H]4C4=CC[C@@H]5[C@]([C@@]4(C[C@@H]3O)C)(C)CC[C@@H]3[C@@]5(C)CC[C@@H](C3(C)C)O[C@H]3O[C@@H](CO[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4OC[C@@H]([C@H]([C@@H]4O)O)O)O)O)[C@@H]([C@H]( InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)131-72-56(101)41(4)126-84(75(72)132-77(116)43(33-95)20-18-26-90(11,119)16-2)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96 1964.94 BXGC0053088 koelpinin-B C31H48O3 QPAYMQCYVQKZLP-QILHUBFGSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H](C1=C2[C@@H](CC1)C(C)C)O)C)C InChI=1S/C31H48O3/c1-18(2)20-9-10-21-23(33)17-31(8)22(27(20)21)11-12-25-29(6)15-14-26(34-19(3)32)28(4,5)24(29)13-16-30(25,31)7/h11,18,20,23-26,33H,9-10,12-17H2,1-8H3/t20-,23+,24-,25+,26-,29-,30+,31+/m0/s1 [(1S,4R,5aS,5bR,7aR,9S,11aR,11bR)-4-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate 468.36 101021048 BXGC0053089 5-{8(Z)-Pentadecenyl}Phenol C21H34O YLKVIMNNMLKUGJ-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCc1cccc(c1)O InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7- 3-[(Z)-pentadec-8-enyl]phenol 302.26 5281854 50242263 CHEMBL470263 BXGC0053090 Ponicidin C20H26O6 WHRDRHNMTIXZNY-AQWYIEOXSA-N C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@@H]2OC1[C@@]23[C@H](O)CCC([C@H]2[C@@H]([C@]4(O)O1)O)(C)C InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14-,15+,16?,18-,19-,20-/m0/s1 362.17 44445768 CHEMBL401207 BXGC0053091 GUANIDINE-3-PROPANOL C4H11N3O JDXXTKLHHZMVIO-UHFFFAOYSA-O NC(=[NH2+])NCCCO InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1 diaminomethylidene(3-hydroxypropyl)azanium 118.1 448503 DB03637 PG3 BXGC0053092 Euparone methyl ether C13H12O4 QJIYGTAEIRBFIS-UHFFFAOYSA-N COc1cc2oc(cc2cc1C(=O)C)C(=O)C InChI=1S/C13H12O4/c1-7(14)10-4-9-5-11(8(2)15)17-12(9)6-13(10)16-3/h4-6H,1-3H3 1-(5-acetyl-6-methoxy-1-benzofuran-2-yl)ethanone 232.07 612527 BXGC0053093 Sid506299 C28H24N2O2 BWIDIGNNLPIYNM-UHFFFAOYSA-N COc1cc(C)cc2c1n(Cc1cc(OC)c3c(c1)c1ccccc1[nH]3)c1c2cccc1 InChI=1S/C28H24N2O2/c1-17-12-22-20-9-5-7-11-24(20)30(28(22)26(13-17)32-3)16-18-14-21-19-8-4-6-10-23(19)29-27(21)25(15-18)31-2/h4-15,29H,16H2,1-3H3 1-methoxy-9-[(1-methoxy-9H-carbazol-3-yl)methyl]-3-methylcarbazole 420.18 375158 CHEMBL496078 BXGC0053094 riboflavin C17H20N4O6 AUNGANRZJHBGPY-SCRDCRAPSA-M OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2[O-])C)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1 7,8-dimethyl-4-oxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-2-olate 375.13 45480541 BXGC0053095 Rubranoside B C24H32O9 PVCSOVFCVIEUFH-IGCYBFCNSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(c(c1)O)O InChI=1S/C24H32O9/c25-17-9-6-14(11-19(17)27)3-1-2-4-16(8-5-15-7-10-18(26)20(28)12-15)33-24-23(31)22(30)21(29)13-32-24/h6-7,9-12,16,21-31H,1-5,8,13H2/t16-,21-,22+,23-,24+/m1/s1 464.2 24011643 CHEMBL1774775 BXGC0053096 Sophorabioside C27H30O14 SNJVNAXLTOIYQN-QRGBVAFYSA-N OCC1O[C@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O)C(C([C@H]1O)O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O InChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(38-10)41-25-23(35)21(33)17(8-28)40-27(25)39-13-4-2-11(3-5-13)14-9-37-16-7-12(29)6-15(30)18(16)20(14)32/h2-7,9-10,17,19,21-31,33-36H,8H2,1H3/t10?,17?,19-,21-,22?,23?,24-,25?,26-,27-/m0/s1 3-[4-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one 578.16 44257278 BXGC0053097 [(25S)-26-(beta-D-Glucopyranosyloxy)furosta-5,20(22)-diene-3beta-yl]6-O-acetyl-2-O-alpha-L-rhamnopyranosyl-3-O-(4-O-beta-D-glucopyranosyl-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside C59H94O27 CMHDLIJKTBWHGX-RQLYAJHYSA-N OC[C@H]1O[C@@H](OC[C@H](CCC2=C(C)[C@H]3[C@@H](O2)C[C@@H]2[C@]3(C)CC[C@H]3[C@H]2CC=C2[C@]3(C)CC[C@@H](C2)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]( InChI=1S/C59H94O27/c1-22(20-76-53-46(71)43(68)39(64)34(18-60)81-53)8-11-32-23(2)37-33(80-32)17-31-29-10-9-27-16-28(12-14-58(27,6)30(29)13-15-59(31,37)7)79-57-52(86-54-47(72)42(67)38(63)24(3)77-54)51(41(66)36(83-57)21-75-26(5)62)85-55-49(74)45(70)50(25(4)7 1234.6 11126072 CHEMBL526870 BXGC0053098 ambrein C30H52O BIADSXOKHZFLSN-RMCJHQKMSA-N C/C(=C\CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CC[C@@H]1C(=C)CCCC1(C)C InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25+,26-,29+,30-/m1/s1 (1R,2R,4aS,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol 428.4 12305858 CHEMBL376021 BXGC0053099 Jinkohol C15H26O IJVXAOHQRPSJDV-FUQNVFFISA-N C[C@@H]1CC[C@@H]2[C@]31CC[C@@H](C3)[C@](C2(C)C)(C)O InChI=1S/C15H26O/c1-10-5-6-12-13(2,3)14(4,16)11-7-8-15(10,12)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m1/s1 222.2 11117656 BXGC0053100 n.a C15H20O5 SUOIJKKBQZQUME-AKTZQZGISA-N OO[C@H]1CC/C(=C/[C@H]([C@H]2[C@H](CC1=C)OC(=O)C2=C)O)/C InChI=1S/C15H20O5/c1-8-4-5-12(20-18)9(2)7-13-14(11(16)6-8)10(3)15(17)19-13/h6,11-14,16,18H,2-5,7H2,1H3/b8-6+/t11-,12+,13+,14+/m1/s1 280.13 BXGC0053101 n.a C31H52O2 AKTRXEZFQKELHL-YCMPDUMTSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H](C(=C)C)O)C)C)C InChI=1S/C31H52O2/c1-20(2)25(32)12-10-21(3)22-14-18-31(8)24-11-13-26-28(4,5)27(33-9)16-17-29(26,6)23(24)15-19-30(22,31)7/h15,21-22,24-27,32H,1,10-14,16-19H2,2-9H3/t21-,22-,24-,25+,26+,27+,29-,30-,31+/m1/s1 456.4 BXGC0053102 n.a C47H76O18 XDBPYWDBIKBHLY-GKXHVVEASA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C47H76O18/c1-42(2)14-15-47(41(58)59)22(16-42)21-8-9-27-44(5)12-11-29(43(3,4)26(44)10-13-45(27,6)46(21,7)17-28(47)51)63-40-37(65-39-35(57)33(55)31(53)25(19-49)62-39)36(23(50)20-60-40)64-38-34(56)32(54)30(52)24(18-48)61-38/h8,22-40,48-57H,9-20H2,1- 928.5 BXGC0053103 Vincristine C46H56N4O10 OGWKCGZFUXNPDA-DLBZMDDPSA-N O=CN1c2cc(OC)c(cc2C23C1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1(C3N(CC2)CC=C1)CC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56 824.4 45358158 BXGC0053104 Bauhiniastatin 2 C17H16O5 RFGJXYPXWRVBTQ-UHFFFAOYSA-N COc1c2C=Cc3c(Oc2c(c(c1OC)C)O)cccc3O InChI=1S/C17H16O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-8,18-19H,1-3H3 3,4-dimethoxy-2-methylbenzo[b][1]benzoxepine-1,7-diol 300.1 11609116 CHEMBL482245 BXGC0053105 n.a C25H32O8 MPFYHNBNEKDJFH-ONHKLLHESA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)O InChI=1S/C25H32O8/c1-13(26)32-20-19(14-3-4-18(28)31-12-14)22(2)8-6-16-17(25(22)21(20)33-25)7-9-23(29)11-15(27)5-10-24(16,23)30/h3-4,12,15-17,19-21,27,29-30H,5-11H2,1-2H3/t15-,16-,17+,19-,20+,21+,22+,23-,24-,25+/m0/s1 460.21 49818154 BXGC0053106 ledol C15H26O AYXPYQRXGNDJFU-IFROYYDGSA-N C[C@@H]1CCC2C1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10?,11-,12?,13-,15-/m1/s1 (1aR,4R,7R,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 22297324 BXGC0053107 n.a C53H64O29 ZRKQSSRWYUKTRH-KUDGPSRDSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C53H64O29/c1-24(57)72-22-35-39(63)42(66)44(68)51(76-35)78-46-45(77-37(61)16-12-26-10-14-29(59)31(18-26)71-3)34(21-56)75-52(47(46)79-50-43(67)41(65)38(62)32(19-54)74-50)82-53(23-73-36(60)15-11-25-9-13-28(58)30(17-25)70-2)48(40(64)33(20-55)81-53)80 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]ox 1164.35 10034247 BXGC0053108 n.a C21H24O4 AVSXXIMSXZTQPO-FBRVAALWSA-N C=CCC1=C[C@]2(OC)[C@@H]([C@H]([C@H](C1=O)C2=O)c1ccc(c(c1)OC)C)C InChI=1S/C21H24O4/c1-6-7-15-11-21(25-5)13(3)17(18(19(15)22)20(21)23)14-9-8-12(2)16(10-14)24-4/h6,8-11,13,17-18H,1,7H2,2-5H3/t13-,17+,18-,21+/m1/s1 340.17 BXGC0053109 Suspensolide A C25H38O14 GXOLEBHJEQBYAG-JXGCLKDXSA-N OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2C[C@@H]([C@]3(O)COC(=O)C)OC(=O)C)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H38O14/c1-11(2)5-18(29)39-23-19-15(6-17(37-13(4)28)25(19,33)10-36-12(3)27)14(8-34-23)9-35-24-22(32)21(31)20(30)16(7-26)38-24/h8,11,15-17,19-24,26,30-33H,5-7,9-10H2,1-4H3/t15-,16-,17+,19-,20-,21+,22-,23+,24-,25-/m1/s1 [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate 562.23 14414526 BXGC0053110 sulfoglucobrassicin C16H20N2O12S3 JZFQZINWXSEVSO-SFQUDFHCSA-N OCC1OC(S/C(=N/OS(=O)(=O)O)/Cc2cn(c3c2cccc3)S(=O)(=O)O)C(C(C1O)O)O InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/b17-12+ 3-[(2E)-2-sulfooxyimino-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]indole-1-sulfonic acid 528.02 6828857 BXGC0053111 gossypol C30H30O8 KVKZRURZHVRGNY-UHFFFAOYSA-N O=Cc1c(O)c(O)c(c2c1cc(O)c(c2C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C InChI=1S/C30H30O8/c1-11(2)20-16-7-13(5)22(28(36)25(16)18(10-32)27(35)29(20)37)24-14(6)23-15(8-19(24)33)17(9-31)26(34)30(38)21(23)12(3)4/h7-12,33-38H,1-6H3 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde 518.19 25201041 BXGC0053112 Surinamensin C21H26O5 NUDWCJJMQATDKB-GJXMQXPMSA-N C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m1/s1 (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol 358.18 51536521 CHEMBL2313010 BXGC0053113 Cyclamen aldehyde, R- C13H18O ZFNVDHOSLNRHNN-LLVKDONJSA-N O=C[C@@H](Cc1ccc(cc1)C(C)C)C InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3/t11-/m1/s1 (2R)-2-methyl-3-(4-propan-2-ylphenyl)propanal 190.14 40152681 BXGC0053114 Propylparaben C10H12O3 QELSKZZBTMNZEB-UHFFFAOYSA-N CCCOC(=O)c1ccc(cc1)O InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 propyl 4-hydroxybenzoate 180.08 7175 36M 70190 CHEMBL194014 BXGC0053115 n.a C29H48O2 AOSOLLDONLOYAH-IADQEKLPSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=O)C)C)C)C InChI=1S/C29H48O2/c1-19(9-10-20(2)30)21-13-17-29(7)23-11-12-24-26(3,4)25(31-8)15-16-27(24,5)22(23)14-18-28(21,29)6/h14,19,21,23-25H,9-13,15-18H2,1-8H3/t19-,21-,23-,24+,25+,27-,28-,29+/m1/s1 428.37 BXGC0053116 Dormantinol C27H46O3 YDFJGPFMKWECQA-BXTYSGRPSA-N OC[C@H](CC[C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O)C InChI=1S/C27H46O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-30H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 (2S,5S,6S)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,5-diol 418.34 186648 BXGC0053117 Glaucogenin C mono-D-thevetoside C28H40O9 KBZJWPGSJWUHPT-FJUGQGNPSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O)C InChI=1S/C28H40O9/c1-14-22(29)24(32-4)23(30)26(35-14)36-17-9-10-27(2)16(11-17)6-7-18-19(27)8-5-15-12-33-28(3)21(15)20(13-34-28)37-25(18)31/h6,12,14,17-24,26,29-30H,5,7-11,13H2,1-4H3/t14-,17+,18-,19+,20-,21-,22-,23-,24+,26+,27+,28+/m1/s1 520.27 21632986 BXGC0053118 Streptomycin C21H39N7O12 UCSJYZPVAKXKNQ-HZYVHMACSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)O)NC InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine 581.27 19649 DB01082 SRY 50103513 CHEMBL372795 BXGC0053119 n.a C28H20O10 RGGGOCHRMOMHGL-GIVTYDCVSA-N Oc1cc(O)cc(c1)C1=C(c2cc(O)c(c(c2)O)O)C(=O)[C@@]2([C@H]1C(=CC2=O)/C=C/c1cc(O)cc(c1)O)O InChI=1S/C28H20O10/c29-16-3-12(4-17(30)10-16)1-2-13-9-22(35)28(38)25(13)23(14-5-18(31)11-19(32)6-14)24(27(28)37)15-7-20(33)26(36)21(34)8-15/h1-11,25,29-34,36,38H/b2-1+/t25-,28+/m0/s1 516.11 BXGC0053120 Forsythin C27H34O11 KFFCKOBAHMGTMW-BNQQZAEZSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C2OCC3C2COC3c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15?,16?,21-,22-,23+,24-,25?,26?,27-/m1/s1 (2S,3R,4S,5S,6R)-2-[4-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 534.21 5317381 BXGC0053121 n.a C20H32O6 JROSFLRPNMYWEE-IDRWLXGUSA-N O=C1O[C@]2(C)CC[C@@H](C1=C)C[C@H](O)[C@@]1(C)CC[C@H]([C@](CC[C@H]2O)(C)O)O1 InChI=1S/C20H32O6/c1-12-13-5-9-19(3,26-17(12)23)14(21)6-8-18(2,24)16-7-10-20(4,25-16)15(22)11-13/h13-16,21-22,24H,1,5-11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20-/m1/s1 368.22 BXGC0053122 2,3-Dimethylheptane C9H20 WBRFDUJXCLCKPX-UHFFFAOYSA-N CCCCC(C(C)C)C InChI=1S/C9H20/c1-5-6-7-9(4)8(2)3/h8-9H,5-7H2,1-4H3 2,3-dimethylheptane 128.16 26375 BXGC0053123 Gnf-Pf-1841 C15H20O3 PCBDXYONDOCJPR-OANMRLRGSA-N C[C@@]12[C@H]3O[C@@]3(C(=C)C)C(=O)C=C2CC[C@H]([C@@H]1C)O InChI=1S/C15H20O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11,13,16H,1,5-6H2,2-4H3/t9-,11+,13+,14+,15-/m0/s1 (1aR,6R,7R,7aR,7bR)-6-hydroxy-7,7a-dimethyl-1a-prop-1-en-2-yl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one 248.14 177175 CHEMBL586685 BXGC0053124 Methyl trans-3-Hydroxycinnamate C10H10O3 PKALKWFZXXGNJD-AATRIKPKSA-N COC(=O)/C=C/c1cccc(c1)O InChI=1S/C10H10O3/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-7,11H,1H3/b6-5+ methyl (E)-3-(3-hydroxyphenyl)prop-2-enoate 178.06 5352910 CHEMBL151178 BXGC0053125 Amygdalin C20H27NO11 XUCIJNAGGSZNQT-UUGBRMIUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3ccccc3)C#N)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 (2S)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile 457.16 441462 BXGC0053126 5-{8(Z),Pentadecenyl}Resorcinol C21H34O2 TUGAUFMQYWZJAB-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCc1cc(O)cc(c1)O InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7- 5-[(Z)-pentadec-8-enyl]benzene-1,3-diol 318.26 5281852 50241751 CHEMBL461628 BXGC0053127 dasyclamide C18H24N2O3 VRQBQHFFHBFLQO-LVICEBGESA-N OC/C=C(/C(=NCCCCN=C(/C=C/c1ccccc1)O)O)\C InChI=1S/C18H24N2O3/c1-15(11-14-21)18(23)20-13-6-5-12-19-17(22)10-9-16-7-3-2-4-8-16/h2-4,7-11,21H,5-6,12-14H2,1H3,(H,19,22)(H,20,23)/b10-9+,15-11+ (E)-4-hydroxy-2-methyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]but-2-enamide 316.18 10980024 BXGC0053128 Kanzonol E C25H24O4 YQCBVKUBTQVHOT-UHFFFAOYSA-N CC(=CCc1cc2c(=O)cc(oc2cc1O)c1ccc2c(c1)C=CC(O2)(C)C)C InChI=1S/C25H24O4/c1-15(2)5-6-16-12-19-21(27)14-23(28-24(19)13-20(16)26)17-7-8-22-18(11-17)9-10-25(3,4)29-22/h5,7-14,26H,6H2,1-4H3 2-(2,2-dimethylchromen-6-yl)-7-hydroxy-6-(3-methylbut-2-enyl)chromen-4-one 388.17 15516846 CHEMBL4082883 BXGC0053129 Rubiprasin B C32H52O4 GWMSDMQWKMSCJR-WWPUQACTSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC(=O)[C@]2([C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)O)C)C InChI=1S/C32H52O4/c1-20(33)36-25-11-12-29(7)21(27(25,4)5)10-13-30(8)22(29)18-24(34)32(35)23-19-26(2,3)14-15-28(23,6)16-17-31(30,32)9/h21-23,25,35H,10-19H2,1-9H3/t21-,22+,23+,25-,28+,29-,30+,31-,32+/m0/s1 [(3S,4aR,6aR,6aS,6bS,8aR,12aR,14aR,14bR)-6a-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate 500.39 21594133 BXGC0053130 n.a C43H34N2O9 HAAYSUZVHQDGQZ-UHFFFAOYSA-N O=C(CN1(=c2c3cc4OCOc4cc3ccc2=c2c(C1)c1OC[O+]=c1cc2)C)CN1(=c2c3cc4OCOc4cc3ccc2=C2C(=C3OCO[C-]3C=C2)C1)C InChI=1S/C43H34N2O9/c1-44(17-32-26(7-9-34-42(32)53-21-47-34)28-5-3-23-11-36-38(51-19-49-36)13-30(23)40(28)44)15-25(46)16-45(2)18-33-27(8-10-35-43(33)54-22-48-35)29-6-4-24-12-37-39(52-20-50-37)14-31(24)41(29)45/h3-14H,15-22H2,1-2H3 722.23 BXGC0053131 n.a C15H20O3 FRDLPOYYWWRSPZ-MXSOBKCTSA-N C/C/1=C\CC/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/C InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h6-7,12-14,16H,3-5,8H2,1-2H3/b9-7+,10-6+/t12-,13+,14+/m1/s1 248.14 BXGC0053132 Siwanine A C27H39NO8 YYUVFZSRVMIIEY-TYNNPWLESA-N CO[C@H]1C[C@@]23OCO[C@]43[C@@H](OC(=O)C)[C@H]3[C@@]5([C@@]6(C[C@H]1[C@@H]([C@H]26)OC)O)[C@@H]4N(CC)C[C@]3(C)C=C[C@@H]5OC InChI=1S/C27H39NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h8-9,15-22,30H,7,10-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1 505.27 102317250 BXGC0053133 n.a C19H30O3 JVEWXTLFKFWQPU-NTVPTJTOSA-N O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12-,13+,14+,16+,17+,18+,19+/m1/s1 (3R,5R,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one 306.22 69924431 BXGC0053134 Hyphenrone B C38H50O5 NFHISNLIWYMKGS-IXGDZJQGSA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)O[C@@](C(=O)[C@H]1C(=O)c1ccccc1)(C2=O)CC=C(C)C)C InChI=1S/C38H50O5/c1-25(2)14-13-21-36(9)30(18-17-26(3)4)24-37(22-19-27(5)6)34(41)38(43-35(37)42,23-20-28(7)8)33(40)31(36)32(39)29-15-11-10-12-16-29/h10-12,14-17,19-20,30-31H,13,18,21-24H2,1-9H3/t30-,31+,36+,37+,38-/m0/s1 (1R,3S,4R,5R,7S)-5-benzoyl-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione 586.37 102129927 CHEMBL3581581 BXGC0053135 14-Acetoxymodhephene C17H26O2 RXXAPCMCUQFCMQ-KXWWZIMLSA-N CC(=O)OC[C@@]1(C)C=C([C@@]23C1(CCC2)CC[C@H]3C)C InChI=1S/C17H26O2/c1-12-6-9-16-7-5-8-17(12,16)13(2)10-15(16,4)11-19-14(3)18/h10,12H,5-9,11H2,1-4H3/t12-,15-,16?,17-/m1/s1 262.19 100966794 BXGC0053136 glycyl-glycyl-tyrosyl-arginine C19H29N7O6 FJPHHBGPPJXISY-UHFFFAOYSA-N NCC(=NCC(=NC(C(=NC(C(=O)O)CCCNC(=N)N)O)Cc1ccc(cc1)O)O)O InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23) 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid 451.22 3705436 BXGC0053137 asiaticoside C48H78O19 WYQVAPGDARQUBT-HJCNVAKJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-6 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymet 958.51 24721205 BXGC0053138 Limonen-6-ol, pivalate C15H24O2 DWANKGPRCZFGFO-UHFFFAOYSA-N CC1=CCC(CC1OC(=O)C(C)(C)C)C(=C)C InChI=1S/C15H24O2/c1-10(2)12-8-7-11(3)13(9-12)17-14(16)15(4,5)6/h7,12-13H,1,8-9H2,2-6H3 (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) 2,2-dimethylpropanoate 236.18 545235 BXGC0053139 n.a C10H12N4O5 UKUBRHKAZHFGHP-KQYNXXCUSA-N O[C@@H]1CO[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2O InChI=1S/C10H12N4O5/c15-4-1-19-10(7(17)6(4)16)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 9-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]-3H-purin-6-one 268.08 135837239 BXGC0053140 (S)-2-Pentadecanol C15H32O ALVGHPMGQNBJRC-HNNXBMFYSA-N CCCCCCCCCCCCC[C@@H](O)C InChI=1S/C15H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h15-16H,3-14H2,1-2H3/t15-/m0/s1 (2S)-pentadecan-2-ol 228.25 92170845 BXGC0053141 n.a C17H23NO5 PFHXZTLRUVIMTQ-AQGHMYMLSA-N O[C@@H](C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@@H]([C@@H]2O)O)C)Cc1ccccc1 InChI=1S/C17H23NO5/c1-18-12-8-11(9-13(18)16(21)15(12)20)23-17(22)14(19)7-10-5-3-2-4-6-10/h2-6,11-16,19-21H,7-9H2,1H3/t11-,12-,13+,14-,15-,16+/m1/s1 321.16 BXGC0053142 Dendroidiol C15H24BrClO2 IWLYVKVOGXYQCU-OGMFBOKVSA-N O[C@@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CC[C@@]([C@H](C2)Cl)(C)O InChI=1S/C15H24BrClO2/c1-9-7-10(18)12(16)13(2,3)15(9)6-5-14(4,19)11(17)8-15/h10-12,18-19H,1,5-8H2,2-4H3/t10-,11+,12-,14-,15+/m1/s1 (3R,4S,6S,9R,10S)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecane-3,9-diol 350.06 102233553 BXGC0053143 5-O-ethyl embelin C19H30O4 BKAZNQWWINLHDW-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OCC InChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(19(15)22)23-4-2/h14,21H,3-13H2,1-2H3 5-ethoxy-2-hydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione 322.21 10358776 CHEMBL463108 BXGC0053144 ginkgolide-M C20H24O10 KDKROYXEHCYLJQ-FJFAJXJPSA-N O=C1O[C@@H]2C([C@@H]1C)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6?,7+,8+,9-,10-,11-,12+,16-,18-,19+,20+/m0/s1 424.14 46937025 BXGC0053145 Angeloylgomisin O C28H34O8 PLKFSXFJGNZAER-XXDSNBTQSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](C)[C@@H](C)Cc2c(c3c1cc(OC)c(c3OC)OC)c(OC)c1c(c2)OCO1)/C InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-20-25(35-13-34-20)26(32-7)21(17)22-18(23)12-19(30-5)24(31-6)27(22)33-8/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9-/t15-,16-,23+/m0/s1 498.23 91864462 BXGC0053146 n.a C27H36O13 MOPJOSMHIBNYOK-OFEMSGAVSA-N COC(=O)[C@H]([C@@H]1C[C@H]2OC(=O)[C@@H]([C@@H]3[C@]42[C@@H]([C@@]1(C)CC(=O)O)[C@@H](O)[C@@H]([C@]3(OC4)C(=O)OC)O)OC(=O)C=C(C)C)C InChI=1S/C27H36O13/c1-11(2)7-16(30)40-18-20-26-10-38-27(20,24(35)37-6)21(32)17(31)19(26)25(4,9-15(28)29)13(12(3)22(33)36-5)8-14(26)39-23(18)34/h7,12-14,17-21,31-32H,8-10H2,1-6H3,(H,28,29)/t12-,13-,14+,17+,18+,19+,20+,21-,25-,26+,27-/m0/s1 568.22 70692363 CHEMBL2448519 BXGC0053147 (1S,4E,10S)-8-[(E)-1-(Acetoxymethyl)ethylidene]-1,5-dimethyl-11-oxabicyclo[8.1.0]undec-4-en-7-one C17H24O4 YCUSOVRDYULQDW-MYBPJHGHSA-N CC(=O)OC/C(=C/1\C[C@@H]2O[C@@]2(C)CC/C=C(/CC1=O)\C)/C InChI=1S/C17H24O4/c1-11-6-5-7-17(4)16(21-17)9-14(15(19)8-11)12(2)10-20-13(3)18/h6,16H,5,7-10H2,1-4H3/b11-6+,14-12+/t16-,17-/m0/s1 [(2E)-2-[(1S,6E,10S)-6,10-dimethyl-4-oxo-11-oxabicyclo[8.1.0]undec-6-en-3-ylidene]propyl] acetate 292.17 101528955 BXGC0053148 Pierisformoside F C26H40O8 CRWXEJBZSSRNPY-LUZDQBEWSA-N OC[C@H]1O[C@@H](O[C@]2(C)C[C@@]34C[C@H]2CC[C@H]4C(=C)[C@@H]2[C@@H](C3)C(=O)C([C@H](C2)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H40O8/c1-12-14-7-18(28)24(2,3)22(32)15(14)9-26-8-13(5-6-16(12)26)25(4,11-26)34-23-21(31)20(30)19(29)17(10-27)33-23/h13-21,23,27-31H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18+,19-,20+,21-,23+,25-,26-/m1/s1 480.27 102013422 BXGC0053149 rubianol-b C32H50O6 IWIVDUNOLOIWLV-MHQBMSPJSA-N CC(=O)OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)C[C@H](C(=O)C2(C)C)O)C InChI=1S/C32H50O6/c1-17(2)20-13-22(35)26-31(8)10-9-19-25(30(31,7)11-12-32(20,26)16-38-18(3)33)21(34)14-24-28(4,5)27(37)23(36)15-29(19,24)6/h9,17,20-26,34-36H,10-16H2,1-8H3/t20-,21-,22+,23+,24-,25-,26+,29+,30-,31+,32+/m0/s1 [(1R,3S,3aR,5aS,5bS,6S,7aR,10R,11aS,13aR,13bR)-1,6,10-trihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate 530.36 21629622 CHEMBL460714 BXGC0053150 n.a C26H38O12 NQPIYCYOLSTBTM-YHQPQHOQSA-N OCC[C@@H](CC/C=C(/C(=O)OCC1=CC[C@@H]2[C@H]1[C@H](OC=C2C(=O)O)O[C@@H]1O[C@H](OC)[C@H]([C@@H]([C@H]1O)O)O)\C)C InChI=1S/C26H38O12/c1-13(9-10-27)5-4-6-14(2)23(33)35-11-15-7-8-16-17(22(31)32)12-36-24(18(15)16)37-26-21(30)19(28)20(29)25(34-3)38-26/h6-7,12-13,16,18-21,24-30H,4-5,8-11H2,1-3H3,(H,31,32)/b14-6+/t13-,16+,18+,19+,20+,21-,24-,25+,26-/m1/s1 542.24 BXGC0053151 Ochraceolide A C30H44O3 YCZVTFNLKYNKPH-PWEKMDQKSA-N O=C1O[C@H]2[C@@H](C1=C)C1[C@@](C2)(C)CC[C@@]2(C1CCC1[C@@]2(C)CCC2[C@]1(C)CCC(=O)C2(C)C)C InChI=1S/C30H44O3/c1-17-23-19(33-25(17)32)16-27(4)14-15-29(6)18(24(23)27)8-9-21-28(5)12-11-22(31)26(2,3)20(28)10-13-30(21,29)7/h18-21,23-24H,1,8-16H2,2-7H3/t18?,19-,20?,21?,23-,24?,27+,28+,29-,30-/m1/s1 452.33 10434036 BXGC0053152 n.a C32H48O6 VFNCNKUOQSBSAZ-QSLABAKKSA-N CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(C=C2)[C@@](OC1=O)(C)O)C)(C)CC)O InChI=1S/C32H48O6/c1-8-19(33)17-25(34)37-24-18-23-29(4)15-10-14-28(3,9-2)21(29)13-16-30(23,5)22-12-11-20-26(31(22,24)6)27(35)38-32(20,7)36/h11-12,19,21-24,33,36H,8-10,13-18H2,1-7H3/t19-,21-,22-,23+,24-,28-,29-,30-,31+,32-/m0/s1 528.35 BXGC0053153 Alisol M 23-acetate C32H48O7 ZBRYWVAHWCZKHX-AJPYGXQBSA-N CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2[C@H](O)[C@H](O)[C@@H]3[C@]([C@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C32H48O7/c1-16(14-19(38-17(2)33)27-29(5,6)39-27)22-18(34)15-32(9)23(22)24(36)25(37)26-30(7)12-11-21(35)28(3,4)20(30)10-13-31(26,32)8/h16,19-20,24-27,36-37H,10-15H2,1-9H3/t16-,19+,20+,24+,25+,26+,27-,30+,31+,32+/m1/s1 [(1S,3R)-3-[(5R,8S,9S,10S,11R,12S,14R)-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate 544.34 70688546 CHEMBL2059710 BXGC0053154 Isolariciresinol 9,9-acetonide C23H28O6 SNCSNQKSYHFYSD-YHEJKZAPSA-N COc1cc2C[C@H]3COC(OC[C@@H]3[C@H](c2cc1O)c1ccc(c(c1)OC)O)(C)C InChI=1S/C23H28O6/c1-23(2)28-11-15-7-14-9-21(27-4)19(25)10-16(14)22(17(15)12-29-23)13-5-6-18(24)20(8-13)26-3/h5-6,8-10,15,17,22,24-25H,7,11-12H2,1-4H3/t15-,17-,22-/m0/s1 (5aR,6S,11aR)-6-(4-hydroxy-3-methoxyphenyl)-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-8-ol 400.19 91885030 BXGC0053155 Gallic acid-4-O-(6'-O-galloyl)-glucoside C20H20O14 YWUUUONTCOYVTR-CTXHMNPMSA-N O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]1O)Oc1c(O)cc(cc1O)C(=O)O InChI=1S/C20H20O14/c21-8-3-7(4-9(22)13(8)25)19(31)32-5-12-14(26)15(27)16(28)20(33-12)34-17-10(23)1-6(18(29)30)2-11(17)24/h1-4,12,14-16,20-28H,5H2,(H,29,30)/t12-,14-,15+,16-,20+/m1/s1 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid 484.09 11972354 BXGC0053156 Gibberellin A12 C20H28O4 UJFQJDAESQJXTG-UFUZVNNQSA-L [O-]C(=O)[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@@H](C4)CC3)(C)CCC[C@@]2(C)C(=O)[O-] InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 330.18 25244528 BXGC0053157 Taxuspine Z C37H51NO9 CKXBHBNBEFREKT-LTHGSNFJSA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](O)[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C InChI=1S/C37H51NO9/c1-20-28(47-30(42)19-27(38(9)10)25-14-12-11-13-15-25)16-17-37(8)31(20)33(43)26-18-29(44-22(3)39)21(2)32(36(26,6)7)34(45-23(4)40)35(37)46-24(5)41/h11-15,26-29,31,33-35,43H,1,16-19H2,2-10H3/t26-,27+,28-,29-,31-,33+,34+,35-,37+/m0/s1 653.36 10032249 CHEMBL448549 BXGC0053158 quercetin-3-O-sophoroside C27H30O17 RDUAJIJVNHKTQC-UJECXLDQSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 626.15 5282166 CHEMBL3979974 BXGC0053159 xanthumin C17H22O5 DPSCQKGSAHTWSP-LDYRWJSCSA-N CC(=O)C[C@H](C1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1 [(1R)-1-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-oxobutyl] acetate 306.15 442335 BXGC0053160 n.a C15H20O4 GBAWDNPOGWZKDX-DDHJSBNISA-N O=C1O[C@]2(C(=C1C)C[C@]1([C@@H](C2)[C@@H](O)CC=C1C)C)O InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h4,11-12,16,18H,5-7H2,1-3H3/t11-,12-,14+,15+/m0/s1 264.14 BXGC0053161 [(1R,3S,4S)-4,7,7-Trimethyl-3-Bicyclo[2.2.1]Heptanyl] 2-Thiocyanatoacetate C13H19NO2S IXEVGHXRXDBAOB-GBIKHYSHSA-N N#CSCC(=O)O[C@H]1C[C@@H]2C([C@]1(C)CC2)(C)C InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1 [(1R,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate 253.11 220601 CHEMBL1321590 BXGC0053162 Verbascose C30H52O26 FLUADVWHMHPUCG-RWYOBCQPSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H]([C@@H]([C@H]4O)O)O)[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18 (2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6 828.27 11968300 BXGC0053163 Cymarine C30H44O9 XQCGNURMLWFQJR-JHVHLWGGSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O)C InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22+,23+,25+,26-,27-,28+,29+,30+/m1/s1 (3S,5S,8S,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 548.3 6474106 BXGC0053164 Isoscoparin F C22H32O6 BCMXEXLNZDMRBV-CCFKJOQPSA-N CC(=O)O[C@@H]1C(=C)[C@H]2[C@H]([C@]31C(=O)C[C@H]1[C@@]([C@@H]3[C@H]([C@@H]2O)O)(C)CCCC1(C)C)O InChI=1S/C22H32O6/c1-10-14-15(25)16(26)17-21(5)8-6-7-20(3,4)12(21)9-13(24)22(17,18(14)27)19(10)28-11(2)23/h12,14-19,25-27H,1,6-9H2,2-5H3/t12-,14-,15-,16+,17+,18-,19-,21-,22+/m1/s1 392.22 25209066 CHEMBL564818 BXGC0053165 n.a C29H44O9 HFMLTKBZNAPPNY-VPILFZLMSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)C[C@H](O)[C@H]1[C@@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17+,18-,19+,20+,22-,23-,24-,25+,26-,27+,28-,29+/m1/s1 536.3 BXGC0053166 3Beta,19-Dihydroxy-1(10),15-Rosadien-2-One C20H30O3 MTAGALXGQXZRRV-JSTLVUAASA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=CC(=O)[C@@H]([C@]1(C)CO)O)C InChI=1S/C20H30O3/c1-5-18(2)8-9-19(3)13(11-18)6-7-14-15(19)10-16(22)17(23)20(14,4)12-21/h5,10,13-14,17,21,23H,1,6-9,11-12H2,2-4H3/t13-,14-,17+,18-,19-,20-/m1/s1 (1S,2R,4bR,7R,8aR,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one 318.22 90670332 CHEMBL3234209 BXGC0053167 6beta-Acetoxy-5-epilimonin C30H38O9 FSKJPUQWULKKGE-UHFFFAOYSA-N CC(=O)OC1C2C(C)(C)OC3C2(COC(=O)C3)C2C(C1=O)(C)C1(C)C(C)C(=O)OC(C1(CC2)C)c1cocc1 InChI=1S/C30H38O9/c1-15-25(34)38-24(17-9-11-35-13-17)27(5)10-8-18-28(6,29(15,27)7)23(33)21(37-16(2)31)22-26(3,4)39-19-12-20(32)36-14-30(18,19)22/h9,11,13,15,18-19,21-22,24H,8,10,12,14H2,1-7H3 542.25 5320595 BXGC0053168 jesaconitine C35H49NO12 MGTJNQWIXFSPLC-HQARQGIISA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27?,28+,29- 675.33 441741 CHEMBL3400307 BXGC0053169 (2S,3S,4S,5R,6R)-6-[[(4S,6Bs,8R,9R)-9-Acetyloxy-8-Hydroxy-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-10-[(E)-2-Methylbut-2-Enoyl]Oxy-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy C55H86O24 AXNVHPCVMSNXNP-YSYFQUGBSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)OC2CCC3(C([C@@]2(C)CO)CCC2(C3CC=C3[C@@]2(C)C[C@H](C2(C3CC(C)(C)C([C@@H]2OC(=O)C)OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(6 (2S,3S,4S,5R,6R)-6-[[(4S,6bS,8R,9R)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy 1130.55 16211024 80094 CHEMBL1875956 BXGC0053170 1-Cyano-2-hydroxymethylprop-2-ene-1-ol C5H7NO2 CHCSGFOBXCEDPI-UHFFFAOYSA-N OC(C(=C)CO)C#N InChI=1S/C5H7NO2/c1-4(3-7)5(8)2-6/h5,7-8H,1,3H2 2-hydroxy-3-(hydroxymethyl)but-3-enenitrile 113.05 5316228 BXGC0053171 Germacrene B C15H24 GXEGJTGWYVZSNR-LBJJKJHXSA-N C/C/1=C/CC/C(=C/CC(=C(C)C)CC1)/C InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9+ (1Z,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene 204.19 5371080 BXGC0053172 (4R)-15alpha-(Tigloyloxy)-kaura-16-ene-19-oic acid C25H36O4 BJWJSOYJPSJWKC-AKMJNONISA-N C/C=C(/C(=O)O[C@H]1C(=C)[C@H]2C[C@]31CC[C@H]1[C@@]([C@@H]3CC2)(C)CCC[C@@]1(C)C(=O)O)\C InChI=1S/C25H36O4/c1-6-15(2)21(26)29-20-16(3)17-8-9-19-23(4)11-7-12-24(5,22(27)28)18(23)10-13-25(19,20)14-17/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6+/t17-,18+,19+,20+,23-,24-,25-/m1/s1 400.26 101618867 BXGC0053173 n.a C45H38O18 MOJZMWJRUKIQGL-UHNOTUFWSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H, 866.21 13751995 BXGC0053174 Dihydroechioidinin C16H14O5 RWLCJUJOUDVNQX-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1O InChI=1S/C16H14O5/c1-20-9-6-12(18)16-13(19)8-14(21-15(16)7-9)10-4-2-3-5-11(10)17/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 (2S)-5-hydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 286.08 15491078 BXGC0053175 Sorgoleone-362 C22H34O4 IMXHPKHAMOJQHL-HJWRWDBZSA-N CCCCCC/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OC InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h8-9,17,24H,3-7,10-16H2,1-2H3/b9-8- 2-hydroxy-5-methoxy-3-[(Z)-pentadec-8-enyl]cyclohexa-2,5-diene-1,4-dione 362.25 76312344 CHEMBL2269076 BXGC0053176 stigmastane-3,6-dione C29H48O2 HMMVBUVVQLUGQA-UMQMBAGDSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CCC(=O)C2)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1 (5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione 428.37 13992092 BXGC0053177 3-[(E)-3-Hydroxy-4-methoxybenzylidene]-7-hydroxy-2,3-dihydro-4H-1-benzopyran-4-one C17H14O5 QBEWCMMAKJOMQU-IZZDOVSWSA-N COc1ccc(cc1O)/C=C/1\COc2c(C1=O)ccc(c2)O InChI=1S/C17H14O5/c1-21-15-5-2-10(7-14(15)19)6-11-9-22-16-8-12(18)3-4-13(16)17(11)20/h2-8,18-19H,9H2,1H3/b11-6+ (3E)-7-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one 298.08 13846662 BXGC0053178 Thaimoluccensin C C33H40O11 IENWPORLKIQAKR-YHDZOFGMSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C(=C3C(=O)[C@@]3([C@]2(C[C@]1(C)[C@@H]3OC(=O)C)OC(=O)C(C)C)O)CC(=O)O[C@H]4c1ccoc1)C InChI=1S/C33H40O11/c1-16(2)27(38)44-32-15-30(5)21(13-22(35)40-7)31(32,6)19-8-10-29(4)20(12-23(36)43-26(29)18-9-11-41-14-18)24(19)25(37)33(32,39)28(30)42-17(3)34/h9,11,14,16,19,21,26,28,39H,8,10,12-13,15H2,1-7H3/t19-,21-,26-,28-,29+,30-,31+,32+,33+/m0/s1 612.26 53363215 CHEMBL1808136 BXGC0053179 n.a C22H27NO3 RJBZUUJYCNBKRV-SZNDQCEHSA-N COc1c(OC)ccc2c1CN1CCc3c([C@@H]1[C@@H]2C)cc(c(c3)C)OC InChI=1S/C22H27NO3/c1-13-10-15-8-9-23-12-18-16(6-7-19(24-3)22(18)26-5)14(2)21(23)17(15)11-20(13)25-4/h6-7,10-11,14,21H,8-9,12H2,1-5H3/t14-,21+/m1/s1 353.2 BXGC0053180 5,7,3',5'-Tetrahydroxyflavone C15H10O6 LRDGATPGVJTWLJ-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1cc(=O)c2c(o1)cc(cc2O)O InChI=1S/C15H10O6/c16-8-1-7(2-9(17)3-8)13-6-12(20)15-11(19)4-10(18)5-14(15)21-13/h1-6,16-19H 2-(3,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 286.05 5487757 BXGC0053181 ponicidin C20H26O6 WHRDRHNMTIXZNY-LYWMJAAVSA-N C=C1[C@@H]2CC[C@@H]3C4(C1=O)[C@@H]2OC1C23[C@@H](O)CCC([C@H]2[C@@H]([C@]4(O)O1)O)(C)C InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15+,16?,18?,19?,20-/m0/s1 362.17 171176 BXGC0053182 Nortanshinone C17H14O5 FHLYXVVMTLBCBD-UHFFFAOYSA-N O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(O)O InChI=1S/C17H14O5/c1-8-7-22-16-10-4-5-11-9(3-2-6-17(11,20)21)13(10)15(19)14(18)12(8)16/h4-5,7,20-21H,2-3,6H2,1H3 6,6-dihydroxy-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 298.08 5320219 BXGC0053183 Mesuol C24H24O5 IWUNXYBEJCJQHB-UHFFFAOYSA-N CC(=CCc1c(O)c(C(=O)C(C)C)c(c2c1oc(=O)cc2c1ccccc1)O)C InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenylchromen-2-one 392.16 5277586 CHEMBL197069 BXGC0053184 n.a C28H32O6 LWIGRTRTVVPXOZ-DLPQTZSGSA-N CC(=CCc1c(O)cc(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C InChI=1S/C28H32O6/c1-14(2)7-8-17-19(29)13-20(30)22-23(31)18-11-16-12-21-26(5,6)34-27(25(16)32,10-9-15(3)4)28(18,21)33-24(17)22/h7,9,11,13,16,21,29-30H,8,10,12H2,1-6H3/t16-,21+,27+,28-/m1/s1 464.22 57393978 50366228 CHEMBL1958314 BXGC0053185 n.a C15H22O CTFSUCDHRVDRKG-YADOHIMWSA-N CC([C@@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]2C(=O)C=C3C)C)C InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12+,13+,14-,15-/m0/s1 218.17 BXGC0053186 n.a C17H30O2 PFODYVTXEFDXQP-SJORKVTESA-N C=CCCCCC[C@H]([C@H](CC=CCC=CCC)O)O InChI=1S/C17H30O2/c1-3-5-7-9-11-13-15-17(19)16(18)14-12-10-8-6-4-2/h4-5,7,11,13,16-19H,2-3,6,8-10,12,14-15H2,1H3/t16-,17+/m1/s1 266.22 BXGC0053187 Shakuchirin C25H28O11 VHLRCBWDSVRKOW-MQAUJKLHSA-N OC[C@H]1O[C@@H](OC(c2c(/C=C\C(=O)O)ccc(c2OC)O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C25H28O11/c1-34-24-16(28)9-5-14(6-11-19(29)30)20(24)17(10-4-13-2-7-15(27)8-3-13)35-25-23(33)22(32)21(31)18(12-26)36-25/h2-11,17-18,21-23,25-28,31-33H,12H2,1H3,(H,29,30)/b10-4+,11-6-/t17?,18-,21-,22+,23-,25-/m1/s1 (Z)-3-[4-hydroxy-2-[(E)-3-(4-hydroxyphenyl)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enyl]-3-methoxyphenyl]prop-2-enoic acid 504.16 5321279 BXGC0053188 n.a C19H26O12 VHUNCYDAXJGCLO-CSWFVJHESA-N COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11+,12+,13+,14-,15-,16+,18+,19+/m0/s1 446.14 BXGC0053189 MEGxp0_000148 C32H38O20 KZJQLAODESHSCC-LCGCZILPSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)C InChI=1S/C32H38O20/c1-10-19(38)23(42)27(52-31-28(44)32(45,8-33)9-47-31)30(48-10)46-7-17-20(39)22(41)24(43)29(50-17)51-26-21(40)18-15(37)5-12(34)6-16(18)49-25(26)11-2-3-13(35)14(36)4-11/h2-6,10,17,19-20,22-24,27-31,33-39,41-45H,7-9H2,1H3/t10-,17+,19-,20+,2 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 742.2 23955865 BXGC0053190 n.a C37H36N2O6 JBCHKQLKJGBYDT-NDEPHWFRSA-O COc1cc2ccn(c3c2c(c1=O)Oc1cc2c(cc1OC)CC[NH+]([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C37H36N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,13,15,18-21,28H,12,14,16-17H2,1-5H3/p+1/t28-/m0/s1 605.27 BXGC0053191 n.a C26H32O7 XOPDZJVJVVORSL-CMJOXMDJSA-N COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CCC(O)(C)C)c(cc2O)O InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-19(28)12-20(29)24-21(30)13-23(33-25(18)24)17-7-6-16(27)11-22(17)32-5/h6-7,11-12,15,23,27-29,31H,1,8-10,13H2,2-5H3/t15-,23+/m1/s1 456.21 BXGC0053192 cichoriol A C29H52O2 XAYONXRKXNZQNH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCc1cc(O)c(c(c1)OC)C InChI=1S/C29H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26(2)29(25-27)31-3/h24-25,30H,4-23H2,1-3H3 5-henicosyl-3-methoxy-2-methylphenol 432.4 86213863 BXGC0053193 hinokiol C20H30O2 ODFCWXVQZAQDSO-UHFFFAOYSA-N CC(c1cc2CCC3C(c2cc1O)(C)CCC(C3(C)C)O)C InChI=1S/C20H30O2/c1-12(2)14-10-13-6-7-17-19(3,4)18(22)8-9-20(17,5)15(13)11-16(14)21/h10-12,17-18,21-22H,6-9H2,1-5H3 1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol 302.22 432946 BXGC0053194 [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-Methyl-3-[(2S,3R,4R,5S)-3,4,5-Trihydroxyoxan-2-Yl]Oxyoxan-2-Yl]Oxy-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-2-(Hydroxymethyl)Oxan-3-Yl] (E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoate C35H46O19 ZPJGTPAAEPXBQT-PDAXRRPRSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O)O)O InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5+/t15-,21-, [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 770.26 11967131 CHEMBL608705 BXGC0053195 Mono-O-methylwightin C19H18O7 BOWQAZJBVPUOQA-UHFFFAOYSA-N COc1cccc(c1OC)c1cc(=O)c2c(o1)c(OC)c(cc2O)OC InChI=1S/C19H18O7/c1-22-13-7-5-6-10(17(13)24-3)14-8-11(20)16-12(21)9-15(23-2)18(25-4)19(16)26-14/h5-9,21H,1-4H3 2-(2,3-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one 358.11 5319878 BXGC0053196 Squafosacin G C37H68O5 GXSLYZATMZIZRT-WJYZGMOXSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34-,35+,36-/m0/s1 (2S)-4-[(17S)-17-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one 592.51 44577073 CHEMBL447573 BXGC0053197 cimicifugoside C37H54O11 XUJMHSCMPCZWOV-JWPQWXKTSA-N CC(=O)O[C@@H]1C[C@@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC3(O[C@H]1C2)OC(C1(C3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H54O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h9,17,19-21,23-30,39-42H,8,10-16H2,1-7H3/t17-,19-,20+,21+,23+,24-,25+,26+ 674.37 24721455 BXGC0053198 Jamesoniellide L C20H22O8 KWVJTSINNBSFRR-MEOJBEGTSA-N O=C1OC(C(=C1)[C@@H]1CC(=C(C(=O)O1)C[C@@H]1OC(=O)C2=CCC[C@H]([C@]12C)O)C)O InChI=1S/C20H22O8/c1-9-6-13(11-8-16(22)28-18(11)24)26-17(23)10(9)7-15-20(2)12(19(25)27-15)4-3-5-14(20)21/h4,8,13-15,18,21,24H,3,5-7H2,1-2H3/t13-,14+,15-,18?,20+/m0/s1 (3S,3aR,4R)-4-hydroxy-3-[[(2S)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl]-3a-methyl-3,4,5,6-tetrahydro-2-benzofuran-1-one 390.13 101244631 BXGC0053199 p-menth-1-ene C10H18 FAMJUFMHYAFYNU-UHFFFAOYSA-N CC1=CCC(CC1)C(C)C InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,8,10H,5-7H2,1-3H3 1-methyl-4-propan-2-ylcyclohexene 138.14 21671 BXGC0053200 1-O-Acetyl-23-deoxojessic acid C33H52O5 ZQZWWIJULHBFKT-MMTPFLLOSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]([C@H]2[C@@]31C[C@@]13CC[C@]3([C@@]([C@@H]1CC2)(C)CC[C@@H]3[C@@H](CCC(=C)C(C)C)C)C)(C)C(=O)O InChI=1S/C33H52O5/c1-19(2)20(3)9-10-21(4)23-13-14-30(7)24-11-12-25-31(8,28(36)37)26(35)17-27(38-22(5)34)33(25)18-32(24,33)16-15-29(23,30)6/h19,21,23-27,35H,3,9-18H2,1-2,4-8H3,(H,36,37)/t21-,23-,24+,25+,26+,27+,29-,30+,31+,32+,33-/m1/s1 528.38 10816013 CHEMBL118366 BXGC0053201 ZZHHIRFCRIFTAN-UHFFFAOYSA-N C15H22O ZZHHIRFCRIFTAN-UHFFFAOYSA-N C=C1CCC2C(C(=C)CCC1=O)CC2(C)C InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-13H,1-2,5-9H2,3-4H3 11,11-dimethyl-4,8-dimethylidenebicyclo[7.2.0]undecan-5-one 218.17 15825504 BXGC0053202 AIDS210837 C20H28O3 ABBATNXLJVFXOI-LCLWPZTBSA-N O=C[C@]1(C)CCC[C@]2([C@H]1C[C@@H](O)c1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H28O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,12,16-17,22-23H,5,8-9,11H2,1-4H3/t16-,17+,19+,20-/m1/s1 (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde 316.2 10425915 BXGC0053203 kaur-15-en-17-ol C20H32O BYNLGAZDLCEGRX-YTYFBAJQSA-N OCC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C InChI=1S/C20H32O/c1-18(2)8-4-9-19(3)16(18)7-10-20-11-14(5-6-17(19)20)15(12-20)13-21/h12,14,16-17,21H,4-11,13H2,1-3H3/t14-,16-,17+,19-,20+/m1/s1 288.25 21670065 BXGC0053204 Siamenol C18H19NO BBPNJGRZPSCZBB-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)[nH]c1c2cc(C)cc1)C InChI=1S/C18H19NO/c1-11(2)4-6-13-9-15-14-8-12(3)5-7-16(14)19-17(15)10-18(13)20/h4-5,7-10,19-20H,6H2,1-3H3 6-methyl-3-(3-methylbut-2-enyl)-9H-carbazol-2-ol 265.15 477436 CHEMBL444482 BXGC0053205 Isoguamarol C20H18O6 RDQYZETVAPDYFY-FQNPWXFGSA-N COc1ccc(cc1O)/C=C/1\C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 InChI=1S/C20H18O6/c1-23-17-4-2-13(8-16(17)21)7-15-14(10-24-20(15)22)6-12-3-5-18-19(9-12)26-11-25-18/h2-5,7-9,14,21H,6,10-11H2,1H3/b15-7-/t14-/m0/s1 (3Z,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]oxolan-2-one 354.11 101630409 BXGC0053206 (22E)-3beta-[(6-O-Palmitoyl-beta-D-glucopyranosyl)oxy]-stigmasta-5,22-diene C51H88O7 SQDYRCMAEQXKCQ-BGPOZWQASA-N CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](/C=C/[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3/b24-2 [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate 812.65 13501830 BXGC0053207 n.a C58H98O27 FUDATAGIVDAJCL-INROZVFDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]([C@@H](CC[C@H]([C@H]3CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([ InChI=1S/C58H98O27/c1-23(6-7-24(2)29-10-11-30-28-9-8-26-16-27(12-14-57(26,4)31(28)13-15-58(29,30)5)78-53-46(72)41(67)37(63)32(17-59)79-53)25(3)21-76-56-51(85-55-48(74)43(69)39(65)34(19-61)81-55)44(70)40(66)36(83-56)22-77-52-49(75)45(71)50(35(20-62)82-52)8 (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-7-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6 1226.63 21580611 BXGC0053208 n.a C18H20O3 FDBCZVHHFLWSJZ-LHNBFNSWSA-N C/C=C/c1ccc(cc1)O[C@@H]([C@@H](c1ccc(cc1)O)O)C InChI=1S/C18H20O3/c1-3-4-14-5-11-17(12-6-14)21-13(2)18(20)15-7-9-16(19)10-8-15/h3-13,18-20H,1-2H3/b4-3+/t13-,18+/m1/s1 284.14 BXGC0053209 Scheffursoside B C48H76O19 RHTRIPCUQWIJPM-FGWHUCSPSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)C=O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O InChI=1S/C48H76O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,19-22,24-42,49,5 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-9-formyl-10,11-dihydroxy-1,2, 956.5 101675277 BXGC0053210 Verabenzoamine C41H59NO12 SEDYNUHTSUXLHA-UCAWUYPFSA-N CCC(C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)c1ccc(c(c1)OC)OC)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C41H59NO12/c1-8-21(3)35(45)53-34-32(44)31-23(19-42-18-20(2)9-12-29(42)38(31,5)47)24-17-39-33(40(24,34)48)25(43)16-28-37(39,4)14-13-30(41(28,49)54-39)52-36(46)22-10-11-26(50-6)27(15-22)51-7/h10-11,15,20-21,23-25,28-34,43-44,47-49H,8-9,12-14,16-19H 757.4 21672145 BXGC0053211 nepetalactone C10H14O2 ZDKZHVNKFOXMND-NBEYISGCSA-N C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1 (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one 166.1 161367 BXGC0053212 Brazilane C16H14O4 ZWERDMHQFRTYIN-FVMDXXJSSA-N Oc1ccc2c(c1)OC[C@H]1[C@@H]2c2cc(O)c(cc2C1)O InChI=1S/C16H14O4/c17-10-1-2-11-15(5-10)20-7-9-3-8-4-13(18)14(19)6-12(8)16(9)11/h1-2,4-6,9,16-19H,3,7H2/t9-,16-/m0/s1 (6aR,11bR)-6,6a,7,11b-tetrahydroindeno[2,1-c]chromene-3,9,10-triol 270.09 15299271 CHEMBL2207723 BXGC0053213 alpha-Himachalene C15H24 ZJSIKVDEOWWVEH-KBPBESRZSA-N CC1=C[C@H]2[C@@H](CC1)C(=C)CCCC2(C)C InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1 (4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene 204.19 11830551 CHEMBL3120652 BXGC0053214 Ribose C5H10O5 SRBFZHDQGSBBOR-SOOFDHNKSA-N O[C@@H]1COC([C@@H]([C@@H]1O)O)O InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 (3R,4R,5R)-oxane-2,3,4,5-tetrol 150.05 10975657 BXGC0053215 n.a C20H24O7 GYXDKNGFRIBYPX-LOKQZNEXSA-N OC/C=C/c1cc(cc(c1)OC)O[C@H]([C@H](c1cc(O)cc(c1)OC)O)CO InChI=1S/C20H24O7/c1-25-16-6-13(4-3-5-21)7-18(11-16)27-19(12-22)20(24)14-8-15(23)10-17(9-14)26-2/h3-4,6-11,19-24H,5,12H2,1-2H3/b4-3+/t19-,20-/m0/s1 376.15 BXGC0053216 (R)-Sargachromenol C27H36O4 QKXAGRZCXAYBQX-HKRZBUDOSA-N C/C(=C\CC[C@]1(C)C=Cc2c(O1)c(C)cc(c2)O)/CC/C=C(\C(=O)O)/CCC=C(C)C InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13-/t27-/m1/s1 (2Z,6E)-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid 424.26 51003424 50335911 CHEMBL1668777 BXGC0053217 Geranyl isovalerate C15H26O2 SOUKTGNMIRUIQN-UHFFFAOYSA-N CC(CC(=O)OCC=C(CCC=C(C)C)C)C InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3 3,7-dimethylocta-2,6-dienyl 3-methylbutanoate 238.19 19802 BXGC0053218 d-Cathinone C9H11NO PUAQLLVFLMYYJJ-SSDOTTSWSA-N C[C@H](C(=O)c1ccccc1)N InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m1/s1 (2R)-2-amino-1-phenylpropan-1-one 149.08 149798 CHEMBL3301840 BXGC0053219 n.a C36H60O8 OZTXYFOXQFKYRP-IKDRHPKYSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@]3(C)[C@@H]([C@@]4([C@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C\CC=C(C)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11-/t21-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,34-,3 620.43 BXGC0053220 Protogracillin C51H84O23 GMCGZPQYTRHQRU-RDQBWXAHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H] InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)7 1064.54 46906323 CHEMBL1164913 BXGC0053221 Colubrinoside C50H78O19 XZQXLJBNWHQGAB-UHFFFAOYSA-N OCC1OC(OC2C(O)COC(C2OC(=O)C)OC2CCC3(C(C2(C)C)CCC2(C3CCC3C42COC2(C4)C3C(C)(O)CC(O2)C=C(C)C)C)C)C(C(C1OC(=O)C)OC1OCC(C(C1O)O)O)O InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44, 982.51 3071390 BXGC0053222 Scabioside B C41H66O12 LYHMQMDZVIXWAJ-CLLVJMCFSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22?,23-,24+,25?,26?,27+, (4aS,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 750.46 10485214 BXGC0053223 n.a C29H42O9 QITDIWRKOXBKAM-JBJXQHSASA-N O=C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17-,18-,19+,20-,21+,23+,24+,25-,26-,27+,28+,29-/m0/s1 534.28 BXGC0053224 6-methyltritriacontane C34H70 FTNIRHVBDIZYHN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)C InChI=1S/C34H70/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-34(3)32-30-7-5-2/h34H,4-33H2,1-3H3 6-methyltritriacontane 478.55 5319806 BXGC0053225 2-Butyl-3-methylpyrazine C9H14N2 IRSIKJPEFMMRHD-UHFFFAOYSA-N Cc1nccnc1CCCC InChI=1S/C9H14N2/c1-3-4-5-9-8(2)10-6-7-11-9/h6-7H,3-5H2,1-2H3 2-butyl-3-methylpyrazine 150.12 85228 BXGC0053226 (-)-Antofine C23H25NO3 NCVWJDISIZHFQS-CQSZACIVSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCC[C@@H]2C1)OC InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1 (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine 363.18 639288 CHEMBL228286 BXGC0053227 n.a C32H38O14 BVDGQVAUJNUPGW-ORCKMROWSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14-,20-,22-,23+,25+,26-,30-,31+,32+/m 646.23 BXGC0053228 thespesone C15H14O4 NBWHNPKICLVSGW-UHFFFAOYSA-N O=C1C(=C(O)c2c(C1=O)c(C)cc1c2C(C)CO1)C InChI=1S/C15H14O4/c1-6-4-9-10(7(2)5-19-9)12-11(6)15(18)14(17)8(3)13(12)16/h4,7,16H,5H2,1-3H3 9-hydroxy-1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione 258.09 5321934 BXGC0053229 Stigmast-9(11)-en-3-ol C29H50O VBAXUHSGNVJSAG-QQNCBIQBSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2[C@]1(C)CCC(C2)O)C InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h15,19-26,30H,7-14,16-18H2,1-6H3/t20-,21-,22?,23?,24+,25-,26+,28+,29-/m1/s1 (8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 414.39 22215254 BXGC0053230 3,7,11,15-tetramethyl-1,6,10,14-hexadecatetraen-3-ol C20H34O IQDXAJNQKSIPGB-HQSZAHFGSA-N C=CC(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)(O)C InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+ (6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol 290.26 5365872 BXGC0053231 15-hydroxydehydroabietic acid C20H28O3 ILQLITDRYFHAGM-NSISKUIASA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1 (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 316.2 14487943 CHEMBL598566 BXGC0053232 n.a C33H46O16 HBQVGXLPTJJJCH-FXVXIALZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3cocc3)C[C@]3(C)[C@@H](C[C@@H]4[C@@]5([C@H]3CCC=C5C(=O)O4)C)C(=O)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H46O16/c1-32(16(28(41)43-3)9-21-33(2)15(29(42)49-21)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21+,22+,2 698.28 21625634 BXGC0053233 Euphoractin F C27H36O6 BINXIALJEOVUMZ-CASMLEBLSA-N C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)c1ccccc1)[C@@H](O)[C@]1([C@](C2=O)(C)[C@H](O)[C@@H]2[C@H](CC1)C2(C)C)C)O InChI=1S/C27H36O6/c1-14-13-27(32)18(19(14)33-22(30)15-9-7-6-8-10-15)20(28)25(4)12-11-16-17(24(16,2)3)21(29)26(25,5)23(27)31/h6-10,14,16-21,28-29,32H,11-13H2,1-5H3/t14-,16-,17-,18+,19-,20+,21+,25-,26+,27+/m0/s1 456.25 73351972 CHEMBL2385641 BXGC0053234 Myricetin, 3-Galactopyranoside C21H20O13 FOHXFLPXBUAOJM-JUHDPVRTSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m0/s1 5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 480.09 72551438 BXGC0053235 Fraxetin C10H8O5 HAVWRBANWNTOJX-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c(c1O)O InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 7,8-dihydroxy-6-methoxychromen-2-one 208.04 5273569 50206215 CHEMBL54909 BXGC0053236 dipsacoside B C53H86O22 GFPLPBCJRRNZHM-AYFSCGOGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O)O)O)C4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-5 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(h 1074.56 3084573 BXGC0053237 Laurentinol C17H14O7 HORABUFWIBXDQQ-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1oc2cc(O)ccc2c(=O)c1O InChI=1S/C17H14O7/c1-22-12-5-8(6-13(23-2)15(12)20)17-16(21)14(19)10-4-3-9(18)7-11(10)24-17/h3-7,18,20-21H,1-2H3 3,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one 330.07 15895793 CHEMBL3958936 BXGC0053238 palustradienol C20H32O PMRGRURZTGRVDP-SLFFLAALSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCC1=C2CCC(=C1)C(C)C)C InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14,18,21H,5-11,13H2,1-4H3/t18-,19-,20+/m0/s1 [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl]methanol 288.25 13652174 BXGC0053239 cephalosol C16H14O8 UUXIFHBKTREDJD-INIZCTEOSA-N COC(=O)C[C@]1(C)OC(=O)c2c1c1cc(OC)cc(c1c(=O)o2)O InChI=1S/C16H14O8/c1-16(6-10(18)22-3)12-8-4-7(21-2)5-9(17)11(8)14(19)23-13(12)15(20)24-16/h4-5,17H,6H2,1-3H3/t16-/m0/s1 methyl 2-[(1S)-6-hydroxy-8-methoxy-1-methyl-3,5-dioxofuro[3,4-c]isochromen-1-yl]acetate 334.07 25180632 BXGC0053240 Cascaroside C C27H32O13 GQPFUOPPYJYZHE-ZHVWOXMGSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@H]3[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H32O13/c1-9-5-11-16(26-24(36)22(34)19(31)14(7-28)38-26)10-3-2-4-13(18(10)21(33)17(11)12(30)6-9)39-27-25(37)23(35)20(32)15(8-29)40-27/h2-6,14-16,19-20,22-32,34-37H,7-8H2,1H3/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 (10S)-1-hydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one 564.18 46173832 BXGC0053241 3-[[2-O-(4-O-Acetyl-alpha-L-rhamnopyranosyl)-6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl]oxy]-4',5,7-trihydroxyflavone C35H42O21 GLBNIGIHMJUSCH-NQFGZKPFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C35H42O21/c1-11-29(51-12(2)37)26(46)28(48)34(50-11)56-32-25(45)22(42)19(10-49-33-27(47)24(44)21(41)18(9-36)53-33)54-35(32)55-31-23(43)20-16(40)7-15(39)8-17(20)52-30(31)13-3-5-14(38)6-4-13/h3-8,11,18-19,21-22,24-29,32-36,38-42,44-48H,9-10H2,1-2H3/ [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate 798.22 100953252 BXGC0053242 n.a C15H26O2 YXIFOKDKHGSQOB-GXBUMDJISA-N OC/C(=C/CC/C(=C/CC[C@@](C=C)(O)C)/C)/C InChI=1S/C15H26O2/c1-5-15(4,17)11-7-10-13(2)8-6-9-14(3)12-16/h5,9-10,16-17H,1,6-8,11-12H2,2-4H3/b13-10+,14-9+/t15-/m1/s1 238.19 BXGC0053243 powelline C17H19NO4 VXTCKUJRGBGTEH-NCAQKEMTSA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@H]3C[C@H](C=C4)O InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/t10-,14+,17+/m0/s1 301.13 443669 BXGC0053244 D-Ascorbic acid C6H8O6 CIWBSHSKHKDKBQ-MVHIGOERSA-N OC[C@H]([C@@H]1OC(=O)C(=C1O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1 (2S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one 176.03 54690394 BXGC0053245 9(11)-Dehydroglycyrrhetic acid C30H46O3 DPWVNICGMWYCAP-KVIBWAOPSA-N OC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)/t20-,21-,23-,26+,27-,28-,29+,30+/m0/s1 (2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid 454.34 25566774 CHEMBL2334574 BXGC0053246 n.a C30H48O FXOCQCYCKZXBIJ-PZPDXVKZSA-N C[C@H]1C=C2[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@]2([C@H]2[C@H]1CCC(C2)(C)C)C)(C)CCC(=O)C4(C)C InChI=1S/C30H48O/c1-19-17-24-28(6,21-18-26(2,3)13-9-20(19)21)14-11-23-29(7)16-12-25(31)27(4,5)22(29)10-15-30(23,24)8/h17,19-23H,9-16,18H2,1-8H3/t19-,20-,21+,22-,23+,28-,29-,30+/m0/s1 424.37 BXGC0053247 japonine C18H17NO3 XTBMLWZKNWXUHV-UHFFFAOYSA-N COc1c(c2ccccc2)n(C)c2c(c1=O)cc(cc2)OC InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3 3,6-dimethoxy-1-methyl-2-phenylquinolin-4-one 295.12 442915 BXGC0053248 Isopropyl styryl ketone C12H14O CAXIQKXPSQYDIR-CMDGGOBGSA-N CC(C(=O)/C=C/c1ccccc1)C InChI=1S/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+ (E)-4-methyl-1-phenylpent-1-en-3-one 174.1 5354448 CHEMBL1965580 BXGC0053249 glucosyringic acid C15H20O10 BLKMDORKRDACEI-OVKLUEDNSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C15H20O10/c1-22-7-3-6(14(20)21)4-8(23-2)13(7)25-15-12(19)11(18)10(17)9(5-16)24-15/h3-4,9-12,15-19H,5H2,1-2H3,(H,20,21)/t9-,10-,11+,12-,15+/m1/s1 3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 360.11 10383888 BXGC0053250 n.a C20H32O XLVICQJWBTVGFZ-AINCVZDKSA-N C/C/1=C\C[C@@]2(C)CC[C@@H]([C@@H]2C/C=C(/[C@@H](CC1)O)\C)C(=C)C InChI=1S/C20H32O/c1-14(2)17-11-13-20(5)12-10-15(3)6-9-19(21)16(4)7-8-18(17)20/h7,10,17-19,21H,1,6,8-9,11-13H2,2-5H3/b15-10+,16-7+/t17-,18+,19-,20+/m1/s1 288.25 BXGC0053251 Methyl 2,4-Dihydroxybenzoate C8H8O4 IIFCLXHRIYTHPV-UHFFFAOYSA-N COC(=O)c1ccc(cc1O)O InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3 methyl 2,4-dihydroxybenzoate 168.04 16523 50428378 CHEMBL486026 BXGC0053252 n.a C33H46O17 XTVBDFPSDQGOMC-ZDKXILRESA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C(=O)OC)[C@]3([C@@H](C2)[C@]2(C)C[C@H](OC(=O)[C@H]2C[C@@H]3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2cocc2)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H46O17/c1-32-9-17(13-4-5-45-12-13)47-29(43)15(32)8-21(50-31-27(41)25(39)23(37)19(11-35)49-31)33(2)16(28(42)44-3)6-14(7-20(32)33)46-30-26(40)24(38)22(36)18(10-34)48-30/h4-6,12,14-15,17-27,30-31,34-41H,7-11H2,1-3H3/t14-,15+,17-,18+,19+,20-,21-,2 714.27 BXGC0053253 Randaiol C15H14O3 KIQCVMGDSBIIGW-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(O)ccc1O)O InChI=1S/C15H14O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h2,4-9,16-18H,1,3H2 2-(2-hydroxy-5-prop-2-enylphenyl)benzene-1,4-diol 242.09 13337243 CHEMBL555924 BXGC0053254 n.a C17H24O10 RAYZRCGMIDUTKS-IWYVDAERSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H](OC)OC2=O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C17H24O10/c1-3-7-8-4-11(23-2)26-15(22)9(8)6-24-16(7)27-17-14(21)13(20)12(19)10(5-18)25-17/h3,6-8,10-14,16-21H,1,4-5H2,2H3/t7-,8+,10-,11-,12-,13+,14-,16+,17-/m1/s1 388.14 BXGC0053255 [(Z)-3-cyano-2-(octadecanoyloxymethyl)prop-2-enyl] icos-14-enoate C43H77NO4 QYWYFOXGSYMIMO-NSXCGFGLSA-N CCCCCCCCCCCCCCCCCC(=O)OC/C(=C/C#N)/COC(=O)CCCCCCCCCCCCC=CCCCCC InChI=1S/C43H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)48-40-41(37-38-44)39-47-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,37H,3-10,12,14-36,39-40H2,1-2H3/b13-11?,41-37- [(Z)-3-cyano-2-(octadecanoyloxymethyl)prop-2-enyl] icos-14-enoate 671.59 6325129 BXGC0053256 Caesalpinin MH C24H32O9 YBEGCLLDMDCPFH-WXRFRXGMSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@H]([C@@H]1[C@H]([C@@H]2OC(=O)C)O)C(=O)O)O)(C)C InChI=1S/C24H32O9/c1-11(25)32-16-6-8-22(3,4)24(30)20(33-12(2)26)19(27)18-14(23(16,24)5)10-15-13(7-9-31-15)17(18)21(28)29/h7,9,14,16-20,27,30H,6,8,10H2,1-5H3,(H,28,29)/t14-,16-,17+,18+,19+,20-,23-,24+/m0/s1 (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid 464.2 11259812 BXGC0053257 n.a C34H53NO7 STJUZAYVLDHPNV-KOVWATGBSA-N CC(=O)O[C@@H]1[C@@H](OC(=O)CC(=C(C)C)C)[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H](CC3)C(=O)C)C[C@H]([C@H]1[C@]2(C)CC[C@@H](C1)N(C)C)OC(=O)C InChI=1S/C34H53NO7/c1-18(2)19(3)15-29(39)42-31-30-24(26-12-11-25(20(4)36)34(26,8)32(31)41-22(6)38)17-28(40-21(5)37)27-16-23(35(9)10)13-14-33(27,30)7/h23-28,30-32H,11-17H2,1-10H3/t23-,24-,25+,26-,27-,28+,30+,31-,32+,33-,34+/m0/s1 587.38 BXGC0053258 physalin E C28H32O11 YFLAVJCREXGADP-CCLDXJELSA-N O[C@@H]1C[C@@]2(O)CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]13OC[C@H]4[C@@]5([C@@H](C3=O)[C@@]3(O1)[C@@](CC2)(O)C(=O)O[C@@]3(C)[C@@H](C5)OC4=O)C)C InChI=1S/C28H32O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-13(22)20(32)37-16)17-12(6-8-26(28,35)21(33)38-24)23(2)15(30)5-4-7-25(23,34)9-14(17)29/h4-5,12-14,16-18,29,34-35H,6-11H2,1-3H3/t12-,13+,14+,16+,17-,18+,22+,23-,24-,25-,26-,27+,28-/m0/s1 544.19 101586381 BXGC0053259 Liriodendrtachioside C34H46O18 FFDULTAFAQRACT-IHHOVKAUSA-N OC[C@@H]1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22+,23-,24+,25+,26-, (2R,3S,4R,5R,6S)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 742.27 44202792 CHEMBL505393 BXGC0053260 Zingerol C11H16O3 GTLGHKNKLRZSMO-UHFFFAOYSA-N COc1cc(CCC(O)C)ccc1O InChI=1S/C11H16O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-8,12-13H,3-4H2,1-2H3 4-(3-hydroxybutyl)-2-methoxyphenol 196.11 3016110 BXGC0053261 Antimycin A C28H40N2O9 UIFFUZWRFRDZJC-SBOOETFBSA-N CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)CC(C)C)C)N=C(c1cccc(c1O)N=CO)O InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate 548.27 14957 AWB 50191588 CHEMBL211501 BXGC0053262 pinostrobin C16H14O4 ORJDDOBAOGKRJV-CQSZACIVSA-N COc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccccc1 InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m1/s1 (2R)-5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one 270.09 6950539 BXGC0053263 n.a C32H52O2 ODSSDTBFHAYYMD-TXMWGPFBSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23-,24-,25-,26+,27+,29+,30-,31+,32+/m0/s1 468.4 BXGC0053264 n.a C54H88O22 JVMAPBJQCGSNSC-HEACKYBYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@ InChI=1S/C54H88O22/c1-22-31(57)34(60)39(65)45(69-22)73-30-19-49(3,4)18-25-24-10-11-28-51(6)14-13-29(52(7,21-56)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-48-43(38(64)37(63)41(74-48)44(67)68)76-47-42(36(62)33(59)26(20-55)71-47)75-46-40(66)35(61)32(58) 1088.58 BXGC0053265 n.a C20H32O QZIWEZUJYZIRFB-HZEYQZKKSA-N O=C/C=C(/CC[C@@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)\C InChI=1S/C20H32O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,14,17-18H,2,6-10,12-13H2,1,3-5H3/b15-11+/t17-,18+,20-/m1/s1 288.25 BXGC0053266 Ginsenoyne H C19H26O3 DFNOHNMHWQVJHX-JLMCIHFGSA-N C=CCCCCC[C@@H]1O[C@@H]1CC#CC#CC(OC(=O)C)CC InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4,17-19H,1,5-8,11,14-15H2,2-3H3/t17?,18-,19+/m0/s1 8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]octa-4,6-diyn-3-yl acetate 302.19 101618814 BXGC0053267 n.a C14H10O8 JNWDNAASYHRXMG-RXMQYKEDSA-N COC(=O)[C@@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3/t5-/m1/s1 306.04 BXGC0053268 taxuspinanane B C33H40O11 CXSZDWCQWKJJEB-AGSJQTBMSA-N CC(=O)O[C@H]1C[C@H](O)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)c1ccccc1)C1=C(C)C(=O)C[C@]1([C@H]2OC(=O)C)C(O)(C)C InChI=1S/C33H40O11/c1-16-22(37)14-24(41-18(3)34)32(8)26(16)28(42-19(4)35)33(31(6,7)40)15-23(38)17(2)25(33)27(29(32)43-20(5)36)44-30(39)21-12-10-9-11-13-21/h9-13,22,24,26-29,37,40H,1,14-15H2,2-8H3/t22-,24-,26-,27+,28-,29-,32+,33-/m0/s1 [(4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate 612.26 5321734 CHEMBL508581 BXGC0053269 Milliamine A C45H49N3O10 SKCATJBUGYGTAL-KTDNCFPCSA-N CC(=O)OCC1=CC2C3C(C3(C)C)CC(C3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1cccc(c1)N=C(c1cccc(c1N=C(c1ccccc1N(C)C)O)O)O)C(=C3)C)C2=O)C InChI=1S/C45H49N3O10/c1-23-21-44-24(2)18-32-35(43(32,4)5)31(38(44)52)20-27(22-57-25(3)49)37(51)45(44,56)39(23)58-42(55)26-12-10-13-28(19-26)46-41(54)30-15-11-17-34(50)36(30)47-40(53)29-14-8-9-16-33(29)48(6)7/h8-17,19-21,24,31-32,35,37,39,50-51,56H,18,22H2 791.34 5319831 BXGC0053270 8ALPHA-ACETOXYACHILLIN C17H20O5 QONYNSMAVSRIRD-BPAVDOSGSA-N CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=CC2=O)C)C InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12+,14+,15-,16-/m1/s1 [(3R,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate 304.13 102014217 BXGC0053271 silyamandin C25H22O11 BVNNAIYNHUXFCR-QRVGLHCZSA-N COc1cc(ccc1O)[C@@H]1[C@H]2COC(=O)[C@H]2C(=C[C@H]1C(=O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C25H22O11/c1-34-16-4-9(2-3-14(16)27)18-12(24(31)32)7-11(19-13(18)8-35-25(19)33)23-22(30)21(29)20-15(28)5-10(26)6-17(20)36-23/h2-7,12-13,18-19,22-23,26-28,30H,8H2,1H3,(H,31,32)/t12-,13-,18+,19+,22+,23-/m1/s1 (3aR,4R,5R,7aR)-4-(4-hydroxy-3-methoxyphenyl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3a,4,5,7a-tetrahydro-3H-2-benzofuran-5-carboxylic acid 498.12 23634490 BXGC0053272 n.a C10H12O5 MTGJYYGNMXYVIV-SKWCMTHISA-N O[C@]12CCOC(=O)C2=CO[C@H]([C@@H]1C=C)O InChI=1S/C10H12O5/c1-2-6-8(11)15-5-7-9(12)14-4-3-10(6,7)13/h2,5-6,8,11,13H,1,3-4H2/t6-,8+,10+/m0/s1 212.07 BXGC0053273 (2beta,4beta,5alpha,5abeta)-4-(1,3-Benzodioxol-5-yl)-2,3,4,5-tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-1-benzoxepin-8-one C20H20O5 SXHVHWXETMBKPP-ZBQLUDKISA-N COC1=C[C@]23C[C@H](OC2=CC1=O)C[C@H]([C@@H]3C)c1ccc2c(c1)OCO2 InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m0/s1 340.13 101820916 BXGC0053274 4-(2,3-Dihydroxy-3-Methylbutoxy)Furo[3,2-G]Chromen-7-One C16H16O6 PEWFWDOPJISUOK-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2OCC(C(O)(C)C)O)cco1 InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3 4-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one 304.09 483513 CHEMBL1438253 BXGC0053275 n.a C30H52O2 HWVWXEOIUCFPQJ-LSASTBNMSA-N OC[C@@]1(C)[C@@H](O)CC[C@]23[C@@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCCC(C)C)C)C InChI=1S/C30H52O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h20-25,31-32H,7-19H2,1-6H3/t21-,22-,23-,24+,25+,26-,27-,28+,29-,30+/m1/s1 444.4 BXGC0053276 6''-O-malonyldaidzin C24H22O12 MTXMHWSVSZKYBT-ASDZUOGYSA-N OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17-,21-,22+,23-,24-/m1/s1 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid 502.11 9913968 CHEMBL3426719 BXGC0053277 Cimicifugic acid J C22H22O11 BTQPTWPZTSYUPW-AHKCGJDQSA-N COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(cc2)O)O)C(=O)O)cc(c1O)OC InChI=1S/C22H22O11/c1-31-15-9-13(10-16(32-2)18(15)25)5-8-17(24)33-19(20(26)27)22(30,21(28)29)11-12-3-6-14(23)7-4-12/h3-10,19,23,25,30H,11H2,1-2H3,(H,26,27)(H,28,29)/b8-5+/t19-,22-/m1/s1 (2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid 462.12 46209911 CHEMBL1095903 BXGC0053278 (?)-Castanospermine C8H15NO4 JDVVGAQPNNXQDW-HEIBUPTGSA-N O[C@H]1[C@H](O)CN2[C@H]([C@@H]1O)[C@H](O)CC2 InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m1/s1 (1R,6R,7S,8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol 189.1 13959480 BXGC0053279 [(25R)-12beta-Hydroxy-5beta-spirostane-3beta-yl]2-O-(beta-D-glucopyranosyl)-beta-D-glucopyranoside C39H64O14 RKZUGPISZBGVAW-CEMHPPLNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-36-34(32(46)30(44)26(15-41)51-36)52-35-33(47)31(45)29(43)25(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18+,19-,20+,21-,22+,23+,24+,2 756.43 101784690 BXGC0053280 Taepeenin D C23H28O5 KUDGKETXNRKTHI-OHUMZHCVSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1[C@H](OC(=O)C)Cc1c2cc2c(c1C)cco2)C InChI=1S/C23H28O5/c1-13-15-7-10-27-18(15)12-17-16(13)11-19(28-14(2)24)20-22(17,3)8-6-9-23(20,4)21(25)26-5/h7,10,12,19-20H,6,8-9,11H2,1-5H3/t19-,20-,22-,23-/m1/s1 methyl (4R,4aR,5R,11bS)-5-acetyloxy-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate 384.19 11703693 CHEMBL1096147 BXGC0053281 puag-haad C14H12O4 PDHAOJSHSJQANO-UHFFFAOYSA-N Oc1ccc(c(c1)O)C=Cc1cc(O)cc(c1)O InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H 4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol 244.07 73197 BXGC0053282 Methoxyacetone C4H8O2 CUZLJOLBIRPEFB-UHFFFAOYSA-N COCC(=O)C InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3 1-methoxypropan-2-one 88.05 22172 BXGC0053283 n.a C30H24O6 FDWCJAPUGMZZCS-UHFFFAOYSA-N COc1cc(O)cc2c1c1ccc(cc1CC2)Oc1c(O)cc(c2c1ccc1c2ccc(c1)O)OC InChI=1S/C30H24O6/c1-34-26-14-20(32)12-18-4-3-17-13-21(7-10-22(17)28(18)26)36-30-24-8-5-16-11-19(31)6-9-23(16)29(24)27(35-2)15-25(30)33/h5-15,31-33H,3-4H2,1-2H3 480.16 BXGC0053284 lanceolarin C27H30O14 VGKGODYADVWBQB-NRIIMPDMSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)15-8-37-17-7-14(6-16(29)19(17)20(15)30)40-25-23(33)22(32)21(31)18(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,18,21-26,28-29,31-35H,9-11H2,1H3/t18-,21-,22+,23-,24+,25-,26-,27-/m1/s1 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one 578.16 5492234 CHEMBL1945732 BXGC0053285 (1S)-1alpha,2alpha,7aalpha-Trihydroxy-9,10-dimethoxy-3,3-dimethyl-1,2,13,13aalpha-tetrahydro-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(7aH)-one C23H24O9 XMGJLGOKKNELQY-FKVPHHQGSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1c(cc2)OC([C@H]([C@H]1O)O)(C)C InChI=1S/C23H24O9/c1-22(2)21(26)18(24)17-12(32-22)6-5-10-19(17)31-16-9-30-13-8-15(29-4)14(28-3)7-11(13)23(16,27)20(10)25/h5-8,16,18,21,24,26-27H,9H2,1-4H3/t16-,18+,21+,23-/m1/s1 444.14 10789429 BXGC0053286 Fraxinellone C14H16O3 XYYAFLHHHZVPRN-GXTWGEPZSA-N CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)c1cocc1 InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1 (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one 232.11 124039 CHEMBL257170 BXGC0053287 Tabernaemontanin C21H26N2O3 FFVRRQMGGGTQRH-DTPILHQWSA-N CC[C@@H]1CN(C)[C@@H]2[C@H]([C@H]1CC(=O)c1c(C2)c2c([nH]1)cccc2)C(=O)OC InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14+,17+,19+/m1/s1 354.19 12309360 BXGC0053288 3-bromoisonicotinic acid C6H4BrNO2 AVXWWBFBRTXBRM-UHFFFAOYSA-N OC(=O)c1ccncc1Br InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10) 3-bromopyridine-4-carboxylic acid 200.94 817972 BXGC0053289 alpha-Campholenal C10H16O OGCGGWYLHSJRFY-SECBINFHSA-N O=CC[C@H]1CC=C(C1(C)C)C InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde 152.12 1252759 CHEMBL3184714 BXGC0053290 Scoparin C22H22O11 YXHFXGHAELQJGK-OEMYLOCWSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)OC)O)O InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15?,18-,19+,20?,22+/m1/s1 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 462.12 44258170 BXGC0053291 Oleanoaldehyde C30H48O2 VLFUANNVMXKBPF-ZAPOICBTSA-N O=C[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H48O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde 440.37 14423521 CHEMBL465571 BXGC0053292 alpha-Muurolene C15H24 QMAYBMKBYCGXDH-ZNMIVQPWSA-N CC1=C[C@@H]2[C@H](CC1)C(=CC[C@H]2C(C)C)C InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1 (1S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene 204.19 12306047 BXGC0053293 n.a C13H16 YJFOZRTWRVNHOG-JTQLQIEISA-N C[C@H]1CC=Cc2c1c(C)ccc2C InChI=1S/C13H16/c1-9-7-8-11(3)13-10(2)5-4-6-12(9)13/h4,6-8,10H,5H2,1-3H3/t10-/m0/s1 172.13 137331948 BXGC0053294 n.a C65H106 MLLMMNDFKTXYCA-RTOWXQOYSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=C)CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)\C)\C)\C)\C InChI=1S/C65H106/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38-57(4)40-29-42-59(6)44-31-46-61(8)48-33-50-63(10)52-35-54-65(12)55-36-53-64(11)51-34-49-62(9)47-32-45-60(7)43-30-41-58(5)39-28-37-56(2)3/h14-15,17-18,20-21,37,41-42,45-46,49-50,53-54H,4,13 886.83 BXGC0053295 (8S,8's)-Dihydroguaiaretic Acid C20H26O4 ADFOLUXMYYCTRR-KBPBESRZSA-N COc1cc(ccc1O)C[C@@H]([C@H](Cc1ccc(c(c1)OC)O)C)C InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m0/s1 4-[(2S,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol 330.18 12898412 CHEMBL3810128 BXGC0053296 Betulin C30H50O2 FVWJYYTZTCVBKE-MAIYTPNSSA-N OC[C@@]12CC[C@H]([C@@H]2C2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21?,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 442.38 51340201 BXGC0053297 goniopypyrone C13H14O5 XIHDWURQMYWEBZ-ZMHPAJMFSA-N O=C1C[C@H]2O[C@@H]([C@@H]([C@@H](O1)[C@@H]2O)O)c1ccccc1 InChI=1S/C13H14O5/c14-9-6-8-10(15)13(18-9)11(16)12(17-8)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10-,11+,12-,13+/m1/s1 (1R,3R,4S,5S,9R)-4,9-dihydroxy-3-phenyl-2,6-dioxabicyclo[3.3.1]nonan-7-one 250.08 9992276 BXGC0053298 n.a C20H22O6 QGBJCHWPEVUYDN-GJVJVEMUSA-N C/C=C(\C(=O)O[C@H]1/C=C(/C)\C2=CC(=O)[C@]([C@H]3[C@H](C1)C(=C)C(=O)O3)(O2)C)/C InChI=1S/C20H22O6/c1-6-10(2)18(22)24-13-7-11(3)15-9-16(21)20(5,26-15)17-14(8-13)12(4)19(23)25-17/h6-7,9,13-14,17H,4,8H2,1-3,5H3/b10-6-,11-7-/t13-,14+,17+,20+/m0/s1 358.14 BXGC0053299 n.a C20H28O6S ULNGGZOBSDELFB-ZRQLWAKNSA-N CS/C=C\C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC)[C@]13[C@](C2)(O1)OC(=O)[C@@H]3C InChI=1S/C20H28O6S/c1-11-14(24-15(21)8-9-27-5)7-6-13-10-19-20(26-19,12(2)16(22)25-19)17(23-4)18(11,13)3/h8-9,11-14,17H,6-7,10H2,1-5H3/b9-8-/t11-,12-,13+,14-,17-,18+,19-,20+/m0/s1 396.16 102065428 BXGC0053300 Holantosine C C28H47NO6 XPLAXRSHXHPUNS-AJXXJKKOSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]34[C@]2(O)CC[C@@H]4[C@](OC3)(C)O)C)O[C@H]([C@@H]1N)C InChI=1S/C28H47NO6/c1-16-24(29)21(32-4)14-23(34-16)35-18-7-10-25(2)17(13-18)5-6-20-19(25)8-11-27-15-33-26(3,30)22(27)9-12-28(20,27)31/h16-24,30-31H,5-15,29H2,1-4H3/t16-,17-,18-,19-,20+,21+,22+,23-,24-,25-,26+,27-,28-/m0/s1 493.34 101306836 BXGC0053301 n.a C24H32O7 YWASIXNBVRBKEG-MUNUTPGCSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)[C@H](COC(=O)C)C)C InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(27)18-15(31-14(3)26)10-16-23(4,5)8-7-9-24(16,6)19(18)22(29)21(17)28/h12,15-16,28H,7-11H2,1-6H3/t12-,15+,16-,24-/m0/s1 432.21 BXGC0053302 8-Prenylafzelechin 5-methyl ether C21H24O5 YRVPIFONAVRLMJ-AZUAARDMSA-N COc1cc(O)c(c2c1C[C@H](O)[C@H](O2)c1ccc(cc1)O)CC=C(C)C InChI=1S/C21H24O5/c1-12(2)4-9-15-17(23)11-19(25-3)16-10-18(24)20(26-21(15)16)13-5-7-14(22)8-6-13/h4-8,11,18,20,22-24H,9-10H2,1-3H3/t18-,20+/m0/s1 (2R,3S)-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,7-diol 356.16 44257121 BXGC0053303 3beta-[2-O-[3-O-(3-O-Acetyl-beta-D-xylopyranosyl)-alpha-L-rhamnopyranosyl]-alpha-L-arabinopyranosyloxy]-23-hydroxyoleana-12-ene-28-oic acid C48H76O17 CHRGNXRMUGUQPZ-OZXZWGFISA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)C)O)O)O)O InChI=1S/C48H76O17/c1-23-32(53)37(64-39-34(55)36(62-24(2)50)28(52)21-59-39)35(56)40(61-23)65-38-33(54)27(51)20-60-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7 924.51 21637699 BXGC0053304 alpha-copaene C15H24 VLXDPFLIRFYIME-UHFFFAOYSA-N CC(C1CCC2(C3C1C2C(=CC3)C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3 204.19 19725 BXGC0053305 copalic acid C20H32O2 JFQBNOIJWROZGE-VQGREHCUSA-N C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13+/t16-,17-,20+/m0/s1 (E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid 304.24 11808890 BXGC0053306 (1-Ethylpropyl)benzene C11H16 PBWHJRFXUPLZDS-UHFFFAOYSA-N CCC(c1ccccc1)CC InChI=1S/C11H16/c1-3-10(4-2)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 pentan-3-ylbenzene 148.13 14527 BXGC0053307 rhoiptelenol C30H50O OGOXWUWQFYWSEG-DOHFDSHUSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC=C1[C@H]3CC[C@@H](C1(C)C)O)C)C InChI=1S/C30H50O/c1-19-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(27)20(19)2/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22-,23+,24+,25-,27-,28+,29-,30+/m1/s1 (3S,6aS,6aS,6bR,8aR,11R,12S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,12,14a-octamethyl-2,3,6,6a,7,8,9,10,11,12,12a,13,14,14b-tetradecahydro-1H-picen-3-ol 426.39 102304204 BXGC0053308 n.a C28H34N2O11 LHKZIVMTXZLOTP-AZAOCEFRSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C[C@@H]2N[C@@H](Cc3c2[nH]c2c3cccc2)C(=O)O)C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H34N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,18-20,22-24,27-34H,1,8-10H2,2H3,(H,35,36)/t12-,14+,18+,19+,20+,22+,23-,24+,27+,28-/m1/s1 574.22 BXGC0053309 n.a C24H33NO YUVGUUFSLOQITK-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCc1cc(=O)c2c([nH]1)cccc2 InChI=1S/C24H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25-21/h6-7,9-10,15-16,18-20H,2-5,8,11-14,17H2,1H3,(H,25,26)/b7-6-,10-9- 351.26 BXGC0053310 Dioscin C45H72O16 VNONINPVFQTJOC-SXCAMOPPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3 868.48 16204181 BXGC0053311 2-Methyl-Z,Z-3,13-octadecadienol C19H36O ZIOOKYHAOBSYOH-ZSTZHTMOSA-N CCCC/C=C\CCCCCCCC/C=C/C(CO)C InChI=1S/C19H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-20/h6-7,16-17,19-20H,3-5,8-15,18H2,1-2H3/b7-6-,17-16+ (3E,13Z)-2-methyloctadeca-3,13-dien-1-ol 280.28 5364413 BXGC0053312 n.a C15H23ClO2 KPYHTUZITCDCFL-WAZAZEMKSA-N ClC[C@]([C@@H]1CCC2=CC(=O)C[C@H]([C@@]2(C1)C)C)(O)C InChI=1S/C15H23ClO2/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,18H,4-6,8-9H2,1-3H3/t10-,12-,14+,15-/m1/s1 270.14 BXGC0053313 trans-1(7),8-p-Menthadien-2-ol C10H16O PNVTXOFNJFHXOK-ZJUUUORDSA-N CC(=C)[C@@H]1CCC(=C)[C@H](C1)O InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h9-11H,1,3-6H2,2H3/t9-,10+/m1/s1 (1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol 152.12 6428442 BXGC0053314 RHODOCLADONIC ACID C15H10O8 UTQKMDZXMYCSCI-UHFFFAOYSA-N COC1=C(O)C(=O)c2c(C1=O)cc1oc(c(c1c2O)O)C(=O)C InChI=1S/C15H10O8/c1-4(16)14-12(20)8-6(23-14)3-5-7(10(8)18)11(19)13(21)15(22-2)9(5)17/h3,18,20-21H,1-2H3 318.04 135403806 CHEMBL3039103 BXGC0053315 Effusol C17H16O2 GEXAPRXWKRZPCK-UHFFFAOYSA-N C=Cc1cc(O)cc2c1c1ccc(c(c1CC2)C)O InChI=1S/C17H16O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,18-19H,1,4-5H2,2H3 5-ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol 252.12 100801 50180512 CHEMBL205119 BXGC0053316 (S)-Aegeline C18H19NO3 QRFDENJATPJOKG-SNQZOLJRSA-N COc1ccc(cc1)[C@@H](CN=C(/C=C/c1ccccc1)O)O InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+/t17-/m1/s1 (E)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide 297.14 11403749 CHEMBL490882 BXGC0053317 n.a C55H88O25S CJUVEYQUTMWBTR-NAPMLKHESA-M CO[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@]34[C@@]2(C)C[C@@H]([C@@H]4[C@](OC3=O)(C)CCCC(C)C)OC(=O)C)C)O[C@@H] InChI=1S/C55H88O25S/c1-24(2)12-11-17-54(9)45-30(73-26(4)57)20-53(8)28-13-14-33-51(5,6)34(16-18-52(33,7)27(28)15-19-55(45,53)50(65)79-54)75-49-44(36(60)32(23-71-49)80-81(66,67)68)78-47-38(62)37(61)41(25(3)72-47)76-46-39(63)42(29(58)22-70-46)77-48-40(64)43( 1179.53 BXGC0053318 coumaran C8H8O HBEDSQVIWPRPAY-UHFFFAOYSA-N c1ccc2c(c1)OCC2 InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2 2,3-dihydro-1-benzofuran 120.06 10329 CHEMBL370688 BXGC0053319 n.a C54H82O19 VUVPXXMCGKWUBI-XLVYAPOJSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)[C@@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C54H82O19/c1-27-45(58)37(63-8)24-43(65-27)71-47-29(3)67-42(23-36(47)57)73-48-30(4)68-44(25-38(48)64-9)72-46-28(2)66-41(22-35(46)56)69-34-16-17-50(6)33(21-34)15-18-53(61)39(50)26-40(70-49(59)32-13-11-10-12-14-32)51(7)52(60,31(5)55)19-20-54(51,53)6 1034.55 BXGC0053320 Hentriacontanoic acid pentyl ester C36H72O2 GGQQYAYCQKBIJQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCC InChI=1S/C36H72O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36(37)38-35-33-6-4-2/h3-35H2,1-2H3 pentyl hentriacontanoate 536.55 21775821 BXGC0053321 n.a C22H24O7 PBPNVACBMADKSI-FCHUYYIVSA-N COc1cc2O[C@H](c3ccc(c(c3)O)OC)[C@H](C(=O)c2c(c1CC=C(C)C)O)O InChI=1S/C22H24O7/c1-11(2)5-7-13-16(28-4)10-17-18(19(13)24)20(25)21(26)22(29-17)12-6-8-15(27-3)14(23)9-12/h5-6,8-10,21-24,26H,7H2,1-4H3/t21-,22+/m0/s1 400.15 BXGC0053322 Tuberostemospironine C13H19NO4 FPBTZQXLGBERTH-PZEZNAACSA-N O=C1CC[C@@H]2N1CCCC[C@@]12OC(=O)[C@H]([C@@H]1O)C InChI=1S/C13H19NO4/c1-8-11(16)13(18-12(8)17)6-2-3-7-14-9(13)4-5-10(14)15/h8-9,11,16H,2-7H2,1H3/t8-,9-,11-,13-/m0/s1 (3'S,4'S,9S,9aS)-4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione 253.13 101449918 BXGC0053323 Taxchinin J C42H48O13 IDZBMHPXAGXGNB-JUCYZOQGSA-N O=C(O[C@H]1C[C@@]2(C(=C1C)[C@@H](O)[C@@H]([C@]1([C@H]([C@@H]2OC(=O)C)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)c1ccccc1)C(O)(C)C)/C=C/c1ccccc1 InChI=1S/C42H48O13/c1-23-29(53-32(46)19-18-27-14-10-8-11-15-27)21-41(39(5,6)49)33(23)34(47)36(54-38(48)28-16-12-9-13-17-28)40(7)30(51-24(2)43)20-31-42(22-50-31,55-26(4)45)35(40)37(41)52-25(3)44/h8-19,29-31,34-37,47,49H,20-22H2,1-7H3/b19-18+/t29-,30-,31+,3 760.31 10485273 BXGC0053324 Artemether C16H26O5 SXYIRMFQILZOAM-GCGZZSRJSA-N CO[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@@]2([C@@H]([C@H]1C)CC[C@@H]4C)OO3 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10+,11+,12+,13-,14+,15-,16-/m0/s1 298.18 51371128 BXGC0053325 n.a C27H29NO10 BPRRWHFNRAGIDG-MSSQBKHLSA-N COc1c(OC)ccc2c1[C@H](N(C)c1c2ccc2c1cc1OCOc1c2)[C@@H]([C@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O)O InChI=1S/C27H29NO10/c1-28-21-14(5-4-12-8-18-19(9-15(12)21)37-11-36-18)13-6-7-17(34-2)24(35-3)20(13)22(28)25(31)27(33)26(32)23(30)16(29)10-38-27/h4-9,16,22-23,25-26,29-33H,10-11H2,1-3H3/t16-,22+,23-,25+,26+,27+/m1/s1 527.18 BXGC0053326 n.a C15H26O2 QRDWGAFJTAQHKE-ACBLYQCWSA-N O[C@@H]1C[C@]2(C)C[C@H]3[C@@]([C@H]2C[C@H]1C(O)(C)C)(C3)C InChI=1S/C15H26O2/c1-13(2,17)10-5-12-14(3,8-11(10)16)6-9-7-15(9,12)4/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12+,14+,15+/m1/s1 (1aS,1bS,3R,4R,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-1,1b,2,3,4,5,6,6a-octahydrocyclopropa[a]inden-4-ol 238.19 57394792 CHEMBL1956942 BXGC0053327 (Diacetoxy-benzoyloxy-hydroxy-tetramethyl-[?]yl) benzoate C33H38O10 SHBOGBUJSDTFTG-PWRWEZGUSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C InChI=1S/C33H38O10/c1-19(34)39-23-17-18-31(5,38)33-26(41-28(36)21-13-9-7-10-14-21)24(30(3,4)43-33)25(40-20(2)35)27(32(23,33)6)42-29(37)22-15-11-8-12-16-22/h7-16,23-27,38H,17-18H2,1-6H3/t23-,24+,25+,26+,27-,31-,32-,33-/m0/s1 594.25 56677247 CHEMBL1796006 BXGC0053328 n.a C34H32N2O6 KWEYISWYFYQDJC-RUZDIDTESA-N COc1cc2CCN[C@H]3c2cc1Oc1c2C(=NCCc2cc(c1O)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1 InChI=1S/C34H32N2O6/c1-39-29-16-21-9-11-35-25-14-20-5-8-27(37)28(15-20)41-23-6-3-19(4-7-23)13-26-32-22(10-12-36-26)17-31(40-2)33(38)34(32)42-30(29)18-24(21)25/h3-8,15-18,25,35,37-38H,9-14H2,1-2H3/t25-/m1/s1 564.23 BXGC0053329 2-hydroxyadipic acid C6H10O5 OTTXIFWBPRRYOG-UHFFFAOYSA-N OC(=O)CCCC(C(=O)O)O InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11) 2-hydroxyhexanedioic acid 162.05 193530 BXGC0053330 n.a C32H48O5 YIEYBMFKRXRFGE-MZFJINATSA-N CC(=O)O[C@@H]1O[C@H](C[C@H]1[C@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@H]2[C@@]1(C)CCC(=O)C2(C)C)C)[C@H]1OC1(C)C InChI=1S/C32H48O5/c1-18(33)35-27-19(17-23(36-27)26-29(4,5)37-26)20-11-15-32(8)22-9-10-24-28(2,3)25(34)13-14-30(24,6)21(22)12-16-31(20,32)7/h9,19-21,23-24,26-27H,10-17H2,1-8H3/t19-,20+,21+,23+,24+,26+,27+,30-,31-,32+/m0/s1 512.35 BXGC0053331 (3R,6R,7E,9E,11E)-3-hydroxy-13-apo-alpha-caroten-13-one C18H26O2 VFISUJDCZMSIKT-QNPHLTMISA-N C/C(=C\C=C\C(=O)C)/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-11,16-17,20H,12H2,1-5H3/b8-6+,10-9+,13-7+/t16-,17-/m0/s1 274.19 11403096 CHEMBL458038 BXGC0053332 Sappanone A C16H12O5 KVYZXXBTJHJISR-BJMVGYQFSA-N Oc1ccc2c(c1)OC/C(=C\c1ccc(c(c1)O)O)/C2=O InChI=1S/C16H12O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-7,17-19H,8H2/b10-5+ (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one 284.07 9817274 CHEMBL249002 BXGC0053333 Quercetin-3-O-Alpha-L-Rhamnosyl-(1->2)-O-Alpha-L-Rhamnoside C27H30O15 SEEGVLYKLLCFTK-AQNZCLFOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O15/c1-8-17(32)20(35)22(37)26(38-8)42-25-21(36)18(33)9(2)39-27(25)41-24-19(34)16-14(31)6-11(28)7-15(16)40-23(24)10-3-4-12(29)13(30)5-10/h3-9,17-18,20-22,25-33,35-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,25+,26-,27-/m0/s1 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 594.16 10698716 CHEMBL551120 BXGC0053334 2,3-Diphenylcycloprop-2-En-1-One C15H10O HCIBTBXNLVOFER-UHFFFAOYSA-N O=C1C(=C1c1ccccc1)c1ccccc1 InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H 2,3-diphenylcycloprop-2-en-1-one 206.07 65057 CHEMBL1373467 BXGC0053335 rhinacanthin-C C25H30O5 CEPGYONTKGWENW-QIGLBIQCSA-N C/C=C(/CC/C=C(/C(=O)OCC(CC1=C(O)c2c(C(=O)C1=O)cccc2)(C)C)\C)\C InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,26H,9-10,14-15H2,1-5H3/b16-6+,17-11+ [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,6E)-2,6-dimethylocta-2,6-dienoate 410.21 6474554 BXGC0053336 Timosaponin A-III C39H64O13 MMTWXUQMLQGAPC-ULKMXJLOSA-N OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2)CCC2C3CC[C@]3([C@@H]2CC2C3[C@H](C)C3(O2)CCC(CO3)C)C)C)C([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20-,21?,22?,23?,24+,25?,26+, 740.43 53486208 BXGC0053337 Vitamin B15 C20H40N2O8 RVSTWRHIGKXTLG-WCXIOVBPSA-N O[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)COC(=O)C(N(C(C)C)C(C)C)N(C(C)C)C(C)C InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)/t14-,15-,16+,17-/m1/s1 (2R,3S,4R,5R)-6-[2,2-bis[di(propan-2-yl)amino]acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid 436.28 83182 BXGC0053338 2-Nonyn-1-ol C9H16O XERDOEKKHDALKJ-UHFFFAOYSA-N CCCCCCC#CCO InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h10H,2-6,9H2,1H3 non-2-yn-1-ol 140.12 80017 BXGC0053339 n.a C32H48N2O KSLAHDQBEHULIV-XPLWIGHNSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N=C(/C=C/c1ccccc1)O)C)C InChI=1S/C32H48N2O/c1-22(34(4)5)27-14-15-28-26-13-12-24-21-25(33-30(35)16-11-23-9-7-6-8-10-23)17-19-31(24,2)29(26)18-20-32(27,28)3/h6-11,16,22,24-29H,12-15,17-21H2,1-5H3,(H,33,35)/b16-11+/t22-,24-,25-,26-,27+,28-,29-,31-,32+/m0/s1 (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-phenylprop-2-enamide 476.38 46939342 BXGC0053340 iodinin C12H8N2O4 NBMOVCYIGUDQJE-UHFFFAOYSA-N Oc1cccc2c1n(=O)c1c(n2=O)c(O)ccc1 InChI=1S/C12H8N2O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H 244.05 135441735 CHEMBL1987496 BXGC0053341 Methyl 3,4,6-tri-O-galloyl-beta-D-glucopyranoside C28H26O18 DXMITXYQZDSXOV-PZLTVSJUSA-N CO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C28H26O18/c1-42-28-22(38)24(46-27(41)11-6-16(33)21(37)17(34)7-11)23(45-26(40)10-4-14(31)20(36)15(32)5-10)18(44-28)8-43-25(39)9-2-12(29)19(35)13(30)3-9/h2-7,18,22-24,28-38H,8H2,1H3/t18-,22-,23-,24-,28-/m1/s1 [(2R,3R,4R,5R,6R)-5-hydroxy-6-methoxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 650.11 5319798 BXGC0053342 n.a C48H74O19 UODGLRPIXDWIGM-ZACZWFTNSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)C1=CC(=O)O[C@H]1C InChI=1S/C48H74O19/c1-21-28(15-35(51)59-21)47(5)13-12-27-26(45(47)55)11-10-25-14-30(29(50)19-48(25,27)6)63-36-16-31(56-7)42(22(2)60-36)65-37-17-32(57-8)43(23(3)61-37)66-38-18-33(58-9)44(24(4)62-38)67-46-41(54)40(53)39(52)34(20-49)64-46/h10,15,21-24,26-27, (2S)-3-[(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]ox 954.48 25232385 BXGC0053343 n.a C21H32O5 CZYBEMYHXJMNRC-ZHJOWBGWSA-N C/C(=C\COC(=O)C)/CC[C@@H]1OC(=O)C(=CC[C@@]1(C)O)CCC=C(C)C InChI=1S/C21H32O5/c1-15(2)7-6-8-18-11-13-21(5,24)19(26-20(18)23)10-9-16(3)12-14-25-17(4)22/h7,11-12,19,24H,6,8-10,13-14H2,1-5H3/b16-12+/t19-,21+/m0/s1 364.22 BXGC0053344 Cylindrocyclophane A C36H56O6 JCKOOZUMKBNWSJ-WDCWCBICSA-N CCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC InChI=1S/C36H56O6/c1-5-7-15-25-17-11-9-13-23(3)36(42)28-21-31(39)34(32(40)22-28)26(16-8-6-2)18-12-10-14-24(4)35(41)27-19-29(37)33(25)30(38)20-27/h19-26,35-42H,5-18H2,1-4H3/t23-,24-,25-,26-,35+,36+/m0/s1 584.41 10348304 CHEMBL1224866 BXGC0053345 solasodine C27H43NO2 KWVISVAMQJWJSZ-VKROHFNGSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 413.33 442985 CHEMBL518252 BXGC0053346 (+)-Manilamine C18H22N2O NBQBLPKOVYSSJR-WPBGYSLVSA-N OC/C=C/1\CN(C)CC[C@@H]1C(=C)c1cc2c([nH]1)cccc2 InChI=1S/C18H22N2O/c1-13(16-7-9-20(2)12-15(16)8-10-21)18-11-14-5-3-4-6-17(14)19-18/h3-6,8,11,16,19,21H,1,7,9-10,12H2,2H3/b15-8+/t16-/m1/s1 (2Z)-2-[(4S)-4-[1-(1H-indol-2-yl)ethenyl]-1-methylpiperidin-3-ylidene]ethanol 282.17 101741721 BXGC0053347 Licoleafol C20H20O7 CIJATEIGJFIOPE-OUOXKOSGSA-N OC/C(=C/Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(c(c1)O)O)O)/C InChI=1S/C20H20O7/c1-10(9-21)2-4-12-14(23)7-16(25)19-17(26)8-18(27-20(12)19)11-3-5-13(22)15(24)6-11/h2-3,5-7,18,21-25H,4,8-9H2,1H3/b10-2+/t18-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dihydrochromen-4-one 372.12 11111496 BXGC0053348 Paramorphine C19H21NO3 FQXXSQDCDRQNQE-AGRHKRQWSA-N COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1OC InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18-,19-/m0/s1 (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 311.15 8270 BXGC0053349 Phenylpyruvate C9H8O3 BTNMPGBKDVTSJY-UHFFFAOYSA-N O=C(C(=O)O)Cc1ccccc1 InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) 2-oxo-3-phenylpropanoic acid 164.05 997 DB03884 PPY CHEMBL1162488 BXGC0053350 globulol C15H26O AYXPYQRXGNDJFU-QTPLKFIXSA-N C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1 (1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 12304985 CHEMBL2171207 BXGC0053351 Tovophyllin B C28H28O6 SXEDVIARGLQKDJ-UHFFFAOYSA-N CC(=CCc1c(O)c2OC(C)(C)C=Cc2c2c1oc1cc(O)c3c(c1c2=O)OC(C=C3)(C)C)C InChI=1S/C28H28O6/c1-14(2)7-8-17-22(30)26-16(10-12-28(5,6)34-26)20-23(31)21-19(32-24(17)20)13-18(29)15-9-11-27(3,4)33-25(15)21/h7,9-13,29-30H,8H2,1-6H3 460.19 71437595 BXGC0053352 Aguerin A C19H24O5 KCMNJMYYSFJSAZ-NQLMQOPMSA-N CC(C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O)C InChI=1S/C19H24O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h8,12-17,20H,3-7H2,1-2H3/t12-,13-,14-,15-,16+,17+/m0/s1 [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate 332.16 13996677 BXGC0053353 5,8-dimethoxy-2-(3'-methoxyphenyl)-3-propyl-1h-quinolin-4-one C21H23NO4 BAMLXOXNWWAWAS-UHFFFAOYSA-N CCCc1c([nH]c2c(c1=O)c(OC)ccc2OC)c1cccc(c1)OC InChI=1S/C21H23NO4/c1-5-7-15-19(13-8-6-9-14(12-13)24-2)22-20-17(26-4)11-10-16(25-3)18(20)21(15)23/h6,8-12H,5,7H2,1-4H3,(H,22,23) 5,8-dimethoxy-2-(3-methoxyphenyl)-3-propyl-1H-quinolin-4-one 353.16 24766570 BXGC0053354 n.a C42H72O13 AGBCLJAHARWNLA-VLWGSGGSSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@@H]([C@]4([C@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23-,24+,25-,26-,27 784.5 BXGC0053355 Dodecenol C12H24O CQKHFONAFZDDKV-VAWYXSNFSA-N CCCCCCCCCC/C=C/O InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h11-13H,2-10H2,1H3/b12-11+ (E)-dodec-1-en-1-ol 184.18 6443191 BXGC0053356 n.a C26H34O7 QMEMRUDWBPMCGJ-NGKLVTAKSA-N OC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)[C@@H](O)C[C@H]([C@@]3(C)CO2)O InChI=1S/C26H34O7/c1-12-14(13-5-6-31-10-13)7-15-20(12)26(4)16(8-19(29)30)25(3)18(28)9-17(27)24(2)11-32-21(22(24)25)23(26)33-15/h5-6,10,14-18,21-23,27-28H,7-9,11H2,1-4H3,(H,29,30)/t14-,15+,16+,17+,18-,21+,22-,23+,24+,25-,26+/m0/s1 458.23 BXGC0053357 ansaspirolide C24H26O4 KKXDPTDDMLHVAK-SAKIZAPKSA-N CCC/C=C/1\OC(=O)C2=CC3CCC12C1(OC(=O)c2c1cccc2)[C@@H]3CCC InChI=1S/C24H26O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6-7,9-11,14-15,17H,3-5,8,12-13H2,1-2H3/b20-11-/t15?,17-,23?,24?/m1/s1 378.18 59146369 BXGC0053358 Jervine C27H39NO3 CLEXYFLHGFJONT-DNMILWOZSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one 425.29 10098 50170645 CHEMBL186779 BXGC0053359 n.a C48H42O14 RANYCRBQZGEUTN-HEQZSQDTSA-N OC[C@@H]1O[C@H](Oc2cc(O)cc(c2)[C@H]2c3c(O)cc4c5c3[C@@H]([C@@H]2c2ccc(cc2)O)[C@H](c2ccc(cc2)O)c2c([C@H]5[C@@H](O4)c3ccc(cc3)O)cc(cc2O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H42O14/c49-19-34-44(57)45(58)46(59)48(62-34)60-29-14-23(13-27(53)15-29)37-35(20-1-7-24(50)8-2-20)42-36(21-3-9-25(51)10-4-21)38-30(16-28(54)17-31(38)55)39-41-33(18-32(56)40(37)43(41)42)61-47(39)22-5-11-26(52)12-6-22/h1-18,34-37,39,42,44-59H,19H 842.26 BXGC0053360 Ligustolide A C16H20O6 MWAIQZYWLADOIR-ABNPOPBRSA-N CO[C@H]1C[C@@]2(C(=CC3=C(C(=O)O[C@@H]3[C@H]2C(=O)C)C)[C@@]1(C)O)O InChI=1S/C16H20O6/c1-7-9-5-10-15(3,19)11(21-4)6-16(10,20)12(8(2)17)13(9)22-14(7)18/h5,11-13,19-20H,6H2,1-4H3/t11-,12+,13-,15+,16-/m0/s1 (5R,6S,7aR,8R,8aR)-8-acetyl-5,7a-dihydroxy-6-methoxy-3,5-dimethyl-6,7,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2-one 308.13 12097235 BXGC0053361 n.a C35H58O9 VXHVFDQYSSFKAR-SLFWFADNSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@@H](C1(C)C)[C@@H](O)C[C@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)O)C InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21+,22-,23+,24-,25+,26+,27-,28-,31+,32-,33-,34-,35+/ 622.41 BXGC0053362 n.a C30H52O3 PYXFVCFISTUSOO-DCDFIXCCSA-N CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22+,23+,24+,25-,27+,28+,29+,30+/m0/s1 460.39 BXGC0053363 Gramniphenol D C19H18O6 DEGBJQLDDFJQRR-CQSZACIVSA-N COc1cc(OC[C@H](C(=C)C)O)cc2c1c1c(O)ccc(c1C2=O)O InChI=1S/C19H18O6/c1-9(2)14(22)8-25-10-6-11-16(15(7-10)24-3)17-12(20)4-5-13(21)18(17)19(11)23/h4-7,14,20-22H,1,8H2,2-3H3/t14-/m1/s1 342.11 71578156 CHEMBL2333778 BXGC0053364 n.a C26H38O8 LNBAINYGSDGALX-XTGQSCIOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CCC(=C3C/C=C/2\C=COC2=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H38O8/c1-14-5-8-18-25(2,3)19(34-24-22(30)21(29)20(28)17(13-27)33-24)9-11-26(18,4)16(14)7-6-15-10-12-32-23(15)31/h6,10,12,17-22,24,27-30H,5,7-9,11,13H2,1-4H3/b15-6+/t17-,18-,19+,20-,21+,22-,24+,26-/m1/s1 478.26 BXGC0053365 n.a C31H42O10 OXKMZIABKYHLAR-JHWMOAFNSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@H]1CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@H]4OC(=O)C)C InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19-,20-,21-,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1 574.28 124485178 BXGC0053366 n.a C15H26O AYXPYQRXGNDJFU-JSXSYOHWSA-N C[C@H]1CC[C@H]2[C@@H]1[C@@H]1[C@H](C1(C)C)CC[C@@]2(C)O InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15+/m0/s1 (1aR,4R,4aS,7S,7aS,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 222.2 BXGC0053367 Pancratistatin C14H15NO8 VREZDOWOLGNDPW-HPORCNTFSA-N O[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]([C@H]1O)N=C(c1c2cc2OCOc2c1O)O InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7+,8-,10-,11+,12-/m1/s1 (1R,2S,3R,4R,4aS,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one 325.08 6713165 BXGC0053368 lycoctonine C25H41NO7 YOTUXHIWBVZAJQ-UHFFFAOYSA-N COC1CC2(O)C3C(C1CC3C13C4C2(O)C(OC)C1C(CN4CC)(CO)CCC3OC)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3 467.29 99924 CHEMBL1975737 BXGC0053369 Centaureidin C18H16O8 BZXULYMZYPRZOG-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one 360.08 5315773 50064891 CHEMBL77552 BXGC0053370 (2Z,5R)-2-Hexa-2,4-Diynylidene-1,6-Dioxaspiro[4.4]Nona-3,7-Diene C13H10O2 IBELVOGDVQQPMZ-FFXRNRBCSA-N CC#CC#C/C=C\1/C=C[C@]2(O1)CC=CO2 InChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3/b12-7-/t13-/m1/s1 (2Z,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene 198.07 44575223 CHEMBL480652 BXGC0053371 Fenfangjine C C37H40N2O7 UHNJSPPHBVEANW-HSHANODTSA-N COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN(=O)([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C InChI=1S/C37H40N2O7/c1-38-14-12-25-20-34(44-5)36(40)37-35(25)28(38)16-23-8-11-30(42-3)32(18-23)45-26-9-6-22(7-10-26)17-29-27-21-33(46-37)31(43-4)19-24(27)13-15-39(29,2)41/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-,39+/m0/s1 624.28 102121829 BXGC0053372 n.a C20H32O2 OYZWOAWFLZSHEG-UPCLEARKSA-N C=C[C@](CC/C=C(/CC/C=C(/C(=O)CC=C(C)C)\C)\C)(O)C InChI=1S/C20H32O2/c1-7-20(6,22)15-9-11-17(4)10-8-12-18(5)19(21)14-13-16(2)3/h7,11-13,22H,1,8-10,14-15H2,2-6H3/b17-11+,18-12+/t20-/m1/s1 304.24 BXGC0053373 Amygdalin C20H27NO11 XUCIJNAGGSZNQT-ZPVJLWCPSA-N OCC1O[C@@H](OCC2O[C@@H](O[C@H](c3ccccc3)C#N)C([C@@H]([C@@H]2O)O)O)C([C@@H]([C@@H]1O)O)O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11?,12?,13+,14+,15+,16+,17?,18?,19+,20+/m0/s1 (2R)-2-phenyl-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile 457.16 24801909 BXGC0053374 lactucin C15H16O5 VJQAFLAZRVKAKM-VZLIPTOUSA-N OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)O InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1 (3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione 276.1 442266 BXGC0053375 Myrianthic Acid C30H48O6 YCOKATFNRPZIIU-MGBZEVKYSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23-,25+,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 182497 CHEMBL2385208 BXGC0053376 Mauritine D C33H51N5O5 AOJOFALXLFIDNA-LPAABWEISA-N CC[C@H]([C@@H]1N=C(O)[C@@H]2[C@H](CCN2C(=O)[C@@H](N=C([C@H]([C@H](CC)C)N(C)C)O)CC(C)C)Oc2ccc(/C=C\N=C1O)cc2)C InChI=1S/C33H51N5O5/c1-9-21(5)27-30(39)34-17-15-23-11-13-24(14-12-23)43-26-16-18-38(29(26)32(41)36-27)33(42)25(19-20(3)4)35-31(40)28(37(7)8)22(6)10-2/h11-15,17,20-22,25-29H,9-10,16,18-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-15-/t21-,22+,25+,26+,27+,28+ 597.39 102146051 BXGC0053377 chebulinic acid C41H32O27 YGVHOSGNOYKRIH-FUZMXZLNSA-N OC(=O)CC1C(=O)OC2C(COC(=O)c3cc(O)c(c(c3)O)O)OC(C(C2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3C1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31 956.11 102004755 BXGC0053378 triptolide C20H24O6 DFBIRQPKNDILPW-KTGKZQHOSA-N O=C1OCC2=C1CC[C@]1(C2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11?,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 360.16 16220015 BXGC0053379 Saikogenin E C30H48O3 IUXCCCANLLMMGX-YUNJQMSYSA-N OC1C[C@@]2(C)C3(C)CCC4C(C3C=CC32C2C1(CO3)CCC(C2)(C)C)(C)CCC(C4(C)C)O InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h9,13,19-23,31-32H,8,10-12,14-18H2,1-7H3/t19?,20?,21?,22?,23?,26?,27?,28-,29?,30?/m0/s1 456.36 9890302 BXGC0053380 n.a C13H14O3 KWZYQHQNOWRQRG-QWHCGFSZSA-N CC(=C)[C@H]1Oc2c([C@@H]1O)cc(cc2)C(=O)C InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m0/s1 218.09 BXGC0053381 (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one C17H16O6 CGCVUMRAPMFWDT-SNVBAGLBSA-N COc1c(O)cc2c(c1O)C(=O)[C@@H](CO2)Cc1ccc(cc1)O InChI=1S/C17H16O6/c1-22-17-12(19)7-13-14(16(17)21)15(20)10(8-23-13)6-9-2-4-11(18)5-3-9/h2-5,7,10,18-19,21H,6,8H2,1H3/t10-/m1/s1 (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one 316.09 638288 CHEMBL1080798 BXGC0053382 [R,(?)]-3-Methylundecane C12H26 HTZWVZNRDDOFEI-GFCCVEGCSA-N CCCCCCCC[C@@H](CC)C InChI=1S/C12H26/c1-4-6-7-8-9-10-11-12(3)5-2/h12H,4-11H2,1-3H3/t12-/m1/s1 (3R)-3-methylundecane 170.2 14656881 BXGC0053383 Uralsaponin M C45H64O19 WIDABRSCONXTFO-SKAQWUGESA-N COC(=O)[C@@]1(C[C@@H](OC(=O)C)[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O)O)O)C)C(=O)O InChI=1S/C45H64O19/c1-18(46)61-24-17-45(38(57)58,39(59)60-8)16-21-20-15-22(47)34-42(5)11-9-19(40(2,3)23(42)10-12-44(34,7)43(20,6)14-13-41(21,24)4)30-31(27(50)28(51)32(62-30)35(53)54)63-37-29(52)25(48)26(49)33(64-37)36(55)56/h15,19,21,23-34,37,48-52H,9-14, (2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(3S,4aS,6aR,6bS,8aR,9R,11S,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-11-methoxycarbonyl-4,4,6a,6b,8a,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy- 908.4 101905172 BXGC0053384 Surangin A C27H36O5 HTVCZGDEKPMUHH-GHRIWEEISA-N CCCc1cc(=O)oc2c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2C(=O)C(CC)C)O InChI=1S/C27H36O5/c1-7-10-19-15-21(28)32-27-22(19)25(30)20(14-13-17(5)12-9-11-16(3)4)26(31)23(27)24(29)18(6)8-2/h11,13,15,18,30-31H,7-10,12,14H2,1-6H3/b17-13+ 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-4-propylchromen-2-one 440.26 5321563 BXGC0053385 Indolelactate C11H11NO3 XGILAAMKEQUXLS-JTQLQIEISA-N OC(=O)[C@H](Cc1c[nH]c2c1cccc2)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1 (2S)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid 205.07 676157 DB07060 BXGC0053386 n.a C42H72O13 SWIROVJVGRGSPO-OKJDFALESA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26+,27+,28+ 784.5 BXGC0053387 1-(1-BENZOYL-PIPERIDIN-4-YL)-PYRROLIDINE-2,5-DIONE C16H18N2O3 BMBGMZGOEGQGFG-UHFFFAOYSA-N O=C(c1ccccc1)N1CCC(CC1)N1C(=O)CCC1=O InChI=1S/C16H18N2O3/c19-14-6-7-15(20)18(14)13-8-10-17(11-9-13)16(21)12-4-2-1-3-5-12/h1-5,13H,6-11H2 1-(1-benzoylpiperidin-4-yl)pyrrolidine-2,5-dione 286.13 29923792 BXGC0053388 Kayeassamin G C22H28O6 BTFZDVPXMARYML-HNNXBMFYSA-N CC[C@@H](c1cc(=O)oc2c1c(O)c(C(=O)CC(C)C)c(c2CC=C(C)C)O)O InChI=1S/C22H28O6/c1-6-15(23)14-10-17(25)28-22-13(8-7-11(2)3)20(26)19(21(27)18(14)22)16(24)9-12(4)5/h7,10,12,15,23,26-27H,6,8-9H2,1-5H3/t15-/m0/s1 5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one 388.19 25141331 CHEMBL489072 BXGC0053389 Loxothyrin A C24H30O9 DESXTEYYECQGPC-METYIPFGSA-N O=C[C@@H]1[C@](C)(COC(=O)C)CC[C@@H]([C@@]21COC(=O)[C@]13[C@H]2[C@H](O)C[C@H](C1)C(=C)C3=O)OC(=O)C InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(8-15,20(12)29)21(30)32-11-24(19)17(9-25)22(4,10-31-13(2)26)6-5-18(24)33-14(3)27/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16-,17-,18+,19-,22+,23+,24+/m1/s1 462.19 6712389 CHEMBL486708 BXGC0053390 Mahuangnin C C30H24O10 FYHHLMRXXMJAPQ-UHFFFAOYSA-N Oc1ccc(cc1)C1Oc2cc3OC4(Oc5c(C(c3c(c2CC1O)O)C4O)c(O)cc(c5)O)c1ccc(cc1)O InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)28-20(35)11-18-21(38-28)12-23-25(27(18)36)26-24-19(34)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,20,26,28-29,31-37H,11H2 544.14 5319217 BXGC0053391 N-(4-Hydroxyphenethyl)Cinnamamide C17H17NO2 KGOYCHSKGXJDND-DHZHZOJOSA-N Oc1ccc(cc1)CCN=C(/C=C/c1ccccc1)O InChI=1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/b11-8+ (E)-N-[2-(4-hydroxyphenyl)ethyl]-3-phenylprop-2-enamide 267.13 5315911 50069771 CHEMBL417389 BXGC0053392 (5alpha,10beta)-8beta-Hydroxy-12,16-epoxycassa-12,14(17),15-triene-18-oic acid methyl ester C21H28O4 PCWIZDNRFPIZQO-JBYOPCTKSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2Cc2c(C1=C)cco2)O)C InChI=1S/C21H28O4/c1-13-14-7-11-25-15(14)12-17-19(2)8-5-9-20(3,18(22)24-4)16(19)6-10-21(13,17)23/h7,11,16-17,23H,1,5-6,8-10,12H2,2-4H3/t16-,17-,19+,20-,21-/m1/s1 methyl (4R,4aR,6aS,11aR,11bS)-6a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-carboxylate 344.2 49780444 BXGC0053393 n.a C28H22O6 LILPTCHQLRKZNG-PIVLJZIUSA-N Oc1cc(O)cc(c1)[C@@H]1c2cc(/C=C\c3cc(O)cc(c3)O)ccc2O[C@H]1c1ccc(cc1)O InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1-/t27-,28+/m1/s1 454.14 BXGC0053394 flexibilide C20H30O4 YKKJETNBRNDYKN-JZZWRREUSA-N C/C/1=C\CC[C@](C)(O)[C@H]2C[C@@H](CC[C@]3([C@H](CC1)O3)C)C(=C)C(=O)O2 InChI=1S/C20H30O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,15-17,22H,2,5,7-12H2,1,3-4H3/b13-6+/t15-,16+,17-,19+,20+/m1/s1 334.21 5458571 BXGC0053395 n.a C26H28O8 BJPFPZPVPIZCAE-BSBLBABLSA-N COc1cc2c(cc1OC(=O)C)C[C@@H]1[C@@H]([C@H]2c2cc(OC(=O)C)c(cc2C1)OC)COC(=O)C InChI=1S/C26H28O8/c1-13(27)32-12-21-16-6-17-8-22(30-4)25(34-15(3)29)11-20(17)26(21)19-10-23(31-5)24(33-14(2)28)9-18(19)7-16/h8-11,16,21,26H,6-7,12H2,1-5H3/t16-,21+,26-/m1/s1 468.18 BXGC0053396 alisol B 23-acetate C32H50O5 NLOAQXKIIGTTRE-JSWHPQHOSA-N CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1 [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate 514.37 14036811 BXGC0053397 Ursolic acid C30H48O3 WCGUUGGRBIKTOS-RIRGMOJXSA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 456.36 7163172 BXGC0053398 tamirin C15H18O4 VHFDUPDINCLGLT-PMDFWAKSSA-N C/C/1=C\[C@@H](O)[C@H]2[C@H](CC(=C)C(=O)CC1)OC(=O)C2=C InChI=1S/C15H18O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,12-14,17H,2-5,7H2,1H3/b8-6+/t12-,13+,14+/m1/s1 (3aS,4R,5E,11aS)-4-hydroxy-6-methyl-3,10-dimethylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2,9-dione 262.12 10106765 CHEMBL363460 BXGC0053399 4alpha-Hydroxypiperitone C10H16O2 JQBSYDHRTYUYCA-JTQLQIEISA-N CC1=CC(=O)[C@@](CC1)(O)C(C)C InChI=1S/C10H16O2/c1-7(2)10(12)5-4-8(3)6-9(10)11/h6-7,12H,4-5H2,1-3H3/t10-/m0/s1 (6S)-6-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one 168.12 101674118 BXGC0053400 Macrocalyxoformin A C20H26O5 QALWKTNRDDDECH-ZGLNQCMHSA-N C=C1[C@@H]2CCC3[C@]([C@@H]1O)(C2)C(=O)O[C@@H]1[C@]23COC3[C@@H]2[C@](CC1)(C)CO3 InChI=1S/C20H26O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)25-13-5-6-18(2)8-23-16-14(18)20(12,13)9-24-16/h11-16,21H,1,3-9H2,2H3/t11-,12?,13+,14-,15-,16?,18+,19+,20-/m1/s1 346.18 11972463 BXGC0053401 Scopolin C16H18O9 SGTCGCCQZOUMJJ-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 354.1 439514 50428428 CHEMBL225024 BXGC0053402 8,14-Epoxy-3beta-[(6-deoxy-3-O-methyl-4-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-5beta-card-20(22)-enolide C36H54O13 FMAYURSQJUIBGV-IIJUYMKOSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C InChI=1S/C36H54O13/c1-17-29(48-31-27(41)26(40)25(39)22(15-37)47-31)30(43-4)28(42)32(45-17)46-20-6-9-33(2)19(14-20)5-11-35-23(33)8-10-34(3)21(7-12-36(34,35)49-35)18-13-24(38)44-16-18/h13,17,19-23,25-32,37,39-42H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-, 694.36 101633900 BXGC0053403 n.a C25H34O9 OKIKYYZNNZCZRX-ZDABEBAYSA-N CC[C@@H](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)C InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12-,14+,15+,16+,17+,18-,19+,20-,23-,24-,25+/m0/s1 478.22 53320678 CHEMBL1650039 BXGC0053404 (2R)-2beta-(1,3-Benzodioxole-5-yl)-2,3,3a,7a-tetrahydro-7abeta-hydroxy-3alpha-methyl-3aalpha-(2-propenyl)-7(4H)-benzofuranone C19H20O5 ZWZOJVXHAOTSDM-FTNBBQJZSA-N C=CC[C@@]12CC=CC(=O)[C@]2(O)O[C@H]([C@@H]1C)c1ccc2c(c1)OCO2 InChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3/t12-,17+,18+,19-/m0/s1 (2R,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one 328.13 101450210 BXGC0053405 Voacangine C22H28N2O3 MMAYTCMMKJYIAM-RUGRQLENSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cc(cc2)OC InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1 368.21 73255 50329104 CHEMBL182120 BXGC0053406 Liguhodgcins B C11H16O5 COYQJFOFZGEQLA-JJHYMCDRSA-N COC(=O)[C@]1(C)OC(=O)[C@]2(C[C@H]1C)O[C@@H]2C InChI=1S/C11H16O5/c1-6-5-11(7(2)15-11)9(13)16-10(6,3)8(12)14-4/h6-7H,5H2,1-4H3/t6-,7-,10-,11-/m1/s1 methyl (2R,3R,5R,6R)-2,5,6-trimethyl-8-oxo-1,7-dioxaspiro[2.5]octane-6-carboxylate 228.1 60154790 CHEMBL2062983 BXGC0053407 schaftoside C26H28O14 MMDUKUSNQNWVET-VYUBKLCTSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 564.15 442658 BXGC0053408 1-Butoxypentane C9H20O FVUDRZSBJPQJBX-UHFFFAOYSA-N CCCCOCCCCC InChI=1S/C9H20O/c1-3-5-7-9-10-8-6-4-2/h3-9H2,1-2H3 1-butoxypentane 144.15 29161 BXGC0053409 Epinodosin C20H26O6 WZYJEEIAFBHYJS-YXZSDFPZSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11+,12+,13-,14-,16-,19+,20+/m1/s1 362.17 9975896 CHEMBL1081333 BXGC0053410 Tokorogenin C27H44O5 SRTGQBIWSBCVSM-RXWDRLOESA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)C InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,21+,22+,23-,24-,25+,26+,27-/m1/s1 448.32 20841762 BXGC0053411 n.a C29H35NO8 MPPSSZWVJZPPHO-LGWYJBSXSA-N N#CC[C@@]1(C)[C@@H](C[C@H]([C@@]2([C@@H]1[C@H](OC(=O)c1ccccc1)C[C@](C2=O)(C)C=C)O)OC(=O)C)C(C(=O)O)(C)C InChI=1S/C29H35NO8/c1-7-27(5)16-19(38-23(32)18-11-9-8-10-12-18)22-28(6,13-14-30)20(26(3,4)25(34)35)15-21(37-17(2)31)29(22,36)24(27)33/h7-12,19-22,36H,1,13,15-16H2,2-6H3,(H,34,35)/t19-,20+,21-,22-,27+,28+,29+/m1/s1 2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid 525.24 15548729 BXGC0053412 n.a C28H27BrN8O2 LVABJUZWHKWSAZ-HXSHBLSLSA-N Brc1ccc2c(c1)[nH]cc2[C@H]1[C@@]2(Cc3c([C@]41C(=O)N(C(=N)N4C)C)[nH]c1c3cccc1)C(=O)N(C(=N)N2C)C InChI=1S/C28H27BrN8O2/c1-34-23(38)27(36(3)25(34)30)12-17-15-7-5-6-8-19(15)33-22(17)28(24(39)35(2)26(31)37(28)4)21(27)18-13-32-20-11-14(29)9-10-16(18)20/h5-11,13,21,30-33H,12H2,1-4H3/b30-25+,31-26-/t21-,27-,28+/m0/s1 586.14 BXGC0053413 Lysimachoside C56H92O22 FKLRDBRYPIFFIT-QWUSXAAJSA-N CCCC1OC[C@]23[C@@H](O1)CC1(C(=CCC4[C@@]1(C)CCC1[C@]4(C)CC[C@@H](C1(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)C3C[C@@](CC2)(C)CO)C InChI=1S/C56H92O22/c1-8-9-36-71-25-56-17-16-52(4,24-59)18-27(56)26-10-11-33-53(5)14-13-34(51(2,3)32(53)12-15-54(33,6)55(26,7)19-35(56)75-36)76-49-45(78-48-44(68)41(65)38(62)29(20-57)72-48)40(64)31(23-70-49)74-50-46(42(66)39(63)30(21-58)73-50)77-47-43(67)3 1116.61 11968712 BXGC0053414 n.a C19H30O5 AFCHCPCDNUGZTB-SDAKGLNRSA-N OC(=O)[C@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O InChI=1S/C19H30O5/c1-16-8-5-9-17(2,14(20)21)12(16)6-10-18(3)13(16)7-11-19(4,24-18)15(22)23/h12-13H,5-11H2,1-4H3,(H,20,21)(H,22,23)/t12-,13-,16+,17-,18-,19+/m1/s1 338.21 BXGC0053415 n.a C35H61NO13 PAVAQJZGEQAHRR-WLGWOQRQSA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@H](C(=O)[C@@]2(C[C@@]([C@@H]([C@H]1C)O[C@H]1O[C@@H](C)C[C@H]([C@@H]1O)N(C)C)(C)O)CO2)C InChI=1S/C35H61NO13/c1-16-12-23(36(9)10)28(39)33(45-16)49-31-19(4)29(48-25-13-24(43-11)27(38)22(7)46-25)20(5)32(41)47-21(6)17(2)26(37)18(3)30(40)35(15-44-35)14-34(31,8)42/h16-29,31,33,37-39,42H,12-15H2,1-11H3/t16-,17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,2 703.41 BXGC0053416 (13R)-Pimara-8(14),15-diene-1alpha,7alpha,11alpha-triol C20H32O3 GPSPSNASZGKBJQ-GNLOLKOISA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2C(=C1)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C InChI=1S/C20H32O3/c1-6-19(4)10-12-13(21)9-15-18(2,3)8-7-16(23)20(15,5)17(12)14(22)11-19/h6,10,13-17,21-23H,1,7-9,11H2,2-5H3/t13-,14-,15+,16+,17-,19-,20-/m1/s1 (4S,4aS,4bS,5R,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,5,9-triol 320.24 11573313 CHEMBL505850 BXGC0053417 Scutianine M C33H38N4O4 JDFUVCMEHULMNF-JJOBGSGZSA-N CN[C@H](C(=N[C@@H]1C(=N[C@@H](C(CC)C)C(=N/C=C/c2ccc(O[C@H]1c1ccccc1)cc2)O)O)O)Cc1ccccc1 InChI=1S/C33H38N4O4/c1-4-22(2)28-32(39)35-20-19-23-15-17-26(18-16-23)41-30(25-13-9-6-10-14-25)29(33(40)36-28)37-31(38)27(34-3)21-24-11-7-5-8-12-24/h5-20,22,27-30,34H,4,21H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)/b20-19+/t22?,27-,28-,29-,30-/m0/s1 (2S)-N-[(2E,6S,9S,10S)-6-butan-2-yl-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-2-(methylamino)-3-phenylpropanamide 554.29 101378052 BXGC0053418 (3S,4S,5S)-4-hydroxy-5-methyl-3-tetradecyl-oxolan-2-one C19H36O3 BEEKFGLUGMQFSX-RCCFBDPRSA-N CCCCCCCCCCCCCC[C@H]1C(=O)O[C@H]([C@H]1O)C InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h16-18,20H,3-15H2,1-2H3/t16-,17+,18+/m0/s1 (3R,4S,5S)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one 312.27 11174423 BXGC0053419 5-Methyl-1H-Imidazole C4H6N2 XLSZMDLNRCVEIJ-UHFFFAOYSA-N Cc1cnc[nH]1 InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) 5-methyl-1H-imidazole 82.05 13195 DB03385 4MZ CHEMBL1230309 BXGC0053420 Dendrine C19H29NO4 IAIIJNHQMKXPHL-LBGABZRJSA-N COC(=O)CC1N(C)[C@H]2[C@@]3(C1CC[C@H]3[C@@H]1C([C@H]2OC1=O)C(C)C)C InChI=1S/C19H29NO4/c1-9(2)14-15-11-7-6-10-12(8-13(21)23-5)20(4)17(19(10,11)3)16(14)24-18(15)22/h9-12,14-17H,6-8H2,1-5H3/t10?,11-,12?,14?,15+,16+,17+,19+/m0/s1 335.21 6325050 BXGC0053421 (1S,7aalpha)-1beta-Ethoxy-3beta,7beta-epoxy-4-methylene-6alpha-acetoxy-7-(chloromethyl)octahydrocyclopenta[c]pyran-4aalpha-ol C14H19ClO6 NRJFYYSNYKMATB-LQSBQDLSSA-N CCO[C@H]1O[C@H]2O[C@]3([C@@H]1[C@](C2=C)(O)C[C@@H]3OC(=O)C)CCl InChI=1S/C14H19ClO6/c1-4-18-12-10-13(17)5-9(19-8(3)16)14(10,6-15)21-11(20-12)7(13)2/h9-12,17H,2,4-6H2,1,3H3/t9-,10-,11-,12-,13-,14+/m0/s1 318.09 49831713 CHEMBL1270551 BXGC0053422 Coptisine Chloride C19H14NO4.ClH LUXPUVKJHVUJAV-UHFFFAOYSA-M C1Oc2c(O1)cc1c(c2)CC[n+]2c1cc1ccc3c(c1c2)OCO3.[Cl-] InChI=1S/C19H14NO4.ClH/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14;/h1-2,5-8H,3-4,9-10H2;1H/q+1;/p-1 320.09 72321 CHEMBL498722 BXGC0053423 lepenine C22H33NO3 DHFGSUNKOXDUNF-WZXOHKDHSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@H](CC1)C(=C)[C@H]2O)O InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22-/m1/s1 359.25 15226908 BXGC0053424 Mollugogenol A C30H52O4 USLXSBTYECTZSS-FHMFKQMJSA-N OC1CC2(C)C(C3(C1[C@@H](CC3)C(O)(C)C)C)CCC1[C@@]2(C)CC(O)C2[C@]1(C)CC[C@@H](C2(C)C)O InChI=1S/C30H52O4/c1-25(2)22(33)12-14-28(6)21-10-9-20-27(5)13-11-17(26(3,4)34)23(27)18(31)15-29(20,7)30(21,8)16-19(32)24(25)28/h17-24,31-34H,9-16H2,1-8H3/t17-,18?,19?,20?,21?,22+,23?,24?,27?,28-,29?,30-/m1/s1 (3R,5bR,9S,11aR)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,7,9-triol 476.39 54750787 BXGC0053425 5-hydroxy-3S-hydroxymethyl-6-methyl-2,3-dihydrobenzofuran C10H12O3 XNGDDFPFJFPWRU-ZETCQYMHSA-N OC[C@H]1COc2c1cc(O)c(c2)C InChI=1S/C10H12O3/c1-6-2-10-8(3-9(6)12)7(4-11)5-13-10/h2-3,7,11-12H,4-5H2,1H3/t7-/m0/s1 (3S)-3-(hydroxymethyl)-6-methyl-2,3-dihydro-1-benzofuran-5-ol 180.08 44253995 50310707 CHEMBL1079035 BXGC0053426 n.a C27H30O16 IKGXIBQEEMLURG-MQYJNRGKSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,18+,20-,21-,22+,23+,26+,27-/m0/s1 610.15 BXGC0053427 Artocommunol CB C35H40O6 MXUVULSNGAUYDB-WSDLNYQXSA-N C/C(=C\Cc1c(oc2c(c1=O)c(O)c(c1c2C=CC(O1)(C)C)CC=C(C)C)c1ccc(cc1O)O)/CCC=C(C)C InChI=1S/C35H40O6/c1-20(2)9-8-10-22(5)12-15-25-30(38)29-31(39)26(14-11-21(3)4)33-27(17-18-35(6,7)41-33)34(29)40-32(25)24-16-13-23(36)19-28(24)37/h9,11-13,16-19,36-37,39H,8,10,14-15H2,1-7H3/b22-12+ 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one 556.28 639645 BXGC0053428 n.a C69H112O37 DUKDHDYTFLVXNN-RLYCVWKYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO InChI=1S/C69H112O37/c1-25-49(101-56-47(88)50(30(76)20-93-56)102-61-53(90)68(92,23-73)24-96-61)43(84)46(87)57(97-25)104-52-37(78)29(75)19-94-60(52)106-62(91)69-13-12-63(2,3)14-27(69)26-8-9-35-64(4)15-28(74)54(65(5,22-72)34(64)10-11-66(35,6)67(26,7)16-36(69 1532.69 BXGC0053429 (E)-2,3-Dichloroacrylic acid C3H2Cl2O2 YQYHCJZVJNOGBP-OWOJBTEDSA-N OC(=O)/C(=C\Cl)/Cl InChI=1S/C3H2Cl2O2/c4-1-2(5)3(6)7/h1H,(H,6,7)/b2-1+ (E)-2,3-dichloroprop-2-enoic acid 139.94 24977677 BXGC0053430 n.a C36H71NO5 JWEAJQTXONIOSM-QDPKHKLCSA-N CCCCCCCCCCCCCCCC[C@@H](C(=N[C@H]([C@@H]([C@H](CCC/C=C/CCCCCCCCC)O)O)CO)O)O InChI=1S/C36H71NO5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34(40)36(42)37-32(31-38)35(41)33(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,32-35,38-41H,3-20,22,24-31H2,1-2H3,(H,37,42)/b23-21+/t32-,33-,34-,35-/m0/s1 597.53 BXGC0053431 Erythratidine C19H25NO4 YUWBVDCNLWYPIU-IPELMVKDSA-N CO[C@@H]1C[C@]23N(CCC2=C[C@@H]1O)CCc1c3cc(OC)c(c1)OC InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1 (2R,3S,13bS)-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-3-ol 331.18 442220 BXGC0053432 n.a C12H20O12 YOOPHLDCWPOWDX-QGBDZYONSA-N O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C(=O)O)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3+,4-,5-,6+,7-,8-,9+,11-,12-/m1/s1 356.1 BXGC0053433 (1S,4R,4As,6R)-4,4A-Dimethyl-6-Prop-1-En-2-Yl-2,3,4,5,6,7-Hexahydro-1H-Naphthalen-1-Ol C15H24O NJWPLFBOSCSZFA-UXOAXIEHSA-N CC(=C)[C@@H]1CC=C2[C@](C1)(C)[C@H](C)CC[C@@H]2O InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12-,14+,15+/m1/s1 (1S,4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol 220.18 44576208 CHEMBL489541 BXGC0053434 xanthocerasic acid C30H46O4 VOAKMNNRISZQAG-GJFGDYKQSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@@H](C(=O)O)CCC=C(C)C)C)C InChI=1S/C30H46O4/c1-19(2)8-7-9-20(26(33)34)21-12-16-30(6)23-10-11-24-27(3,22(23)13-17-29(21,30)5)15-14-25(32)28(24,4)18-31/h8,10,20-22,24,31H,7,9,11-18H2,1-6H3,(H,33,34)/t20-,21-,22-,24+,27+,28+,29-,30+/m0/s1 470.34 10695717 CHEMBL516768 BXGC0053435 O-Caffeoylhomoserine C13H15NO6 LZLSTORCTUAAEH-LXOKAJLYSA-N O=C(/C=C/c1ccc(c(c1)O)O)OCC[C@@H](C(=O)O)N InChI=1S/C13H15NO6/c14-9(13(18)19)5-6-20-12(17)4-2-8-1-3-10(15)11(16)7-8/h1-4,7,9,15-16H,5-6,14H2,(H,18,19)/b4-2+/t9-/m0/s1 (2S)-2-amino-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanoic acid 281.09 641794 BXGC0053436 (S)-3-Ethyl-7-Hydroxy-5,6-Dimethoxyphthalide C12H14O5 XQERYNXDLZZXIC-ZETCQYMHSA-N CC[C@@H]1OC(=O)c2c1cc(OC)c(c2O)OC InChI=1S/C12H14O5/c1-4-7-6-5-8(15-2)11(16-3)10(13)9(6)12(14)17-7/h5,7,13H,4H2,1-3H3/t7-/m0/s1 (3S)-3-ethyl-7-hydroxy-5,6-dimethoxy-3H-2-benzofuran-1-one 238.08 25135573 CHEMBL408147 BXGC0053437 n.a C26H38O5 IPKOQYBFWVEKCT-FEHXLYNISA-N CC[C@H](C(=O)O[C@@H](c1ccoc1)C[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)OC)C)C InChI=1S/C26H38O5/c1-7-17(2)23(27)31-21(19-12-14-30-16-19)15-26(5)18(3)11-13-25(4)20(24(28)29-6)9-8-10-22(25)26/h9,12,14,16-18,21-22H,7-8,10-11,13,15H2,1-6H3/t17-,18-,21-,22+,25+,26+/m1/s1 430.27 BXGC0053438 n.a C33H52O5 OPATZCPIXWDKQN-SBNNOXCCSA-N COC(=O)[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)CC(CC3)(C)C)C InChI=1S/C33H52O5/c1-20(34)38-25-12-13-31(7)24-11-10-21-22-18-28(2,3)14-15-30(22,6)16-17-33(21,27(36)37-9)32(24,8)19-23(35)26(31)29(25,4)5/h10,22-26,35H,11-19H2,1-9H3/t22-,23+,24+,25-,26-,30+,31+,32+,33+/m0/s1 528.38 BXGC0053439 cis-Verbenyl acetate C12H18O2 OZBFUQLOVFXDNK-HBNTYKKESA-N CC(=O)O[C@@H]1C=C(C)[C@@H]2C[C@H]1C2(C)C InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3/t9-,10+,11+/m0/s1 [(1S,2R,5S)-4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate 194.13 6427494 BXGC0053440 2-(3,4-Dihydroxyphenyl)-3-(2-O-acetyl-alpha-D-arabinofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one C22H20O12 AYRFSQCHVFOISZ-NUUNWFIMSA-N OC[C@H]1O[C@@H]([C@H]([C@@H]1O)OC(=O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O InChI=1S/C22H20O12/c1-8(24)31-21-17(29)15(7-23)33-22(21)34-20-18(30)16-13(28)5-10(25)6-14(16)32-19(20)9-2-3-11(26)12(27)4-9/h2-6,15,17,21-23,25-29H,7H2,1H3/t15-,17-,21+,22-/m1/s1 [(2R,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate 476.1 102047222 BXGC0053441 n.a C20H20O8 SVEYPRYTAMDPCZ-UHFFFAOYSA-N COc1ccc(c(c1)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)O)OC InChI=1S/C20H20O8/c1-23-10-6-7-12(24-2)11(8-10)18-20(27-5)17(22)15-13(28-18)9-14(25-3)16(21)19(15)26-4/h6-9,21H,1-5H3 388.12 BXGC0053442 Polygalaxanthone XI C25H28O15 GTRLQDJSEMBQNI-LYHRZCPZSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)OC)O InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)28)38-13-4-10(29)15(19(32)16(13)17(8)30)21-22(20(33)18(31)14(5-26)39-21)40-24-23(34)25(35,6-27)7-37-24/h2-4,14,18,20-24,26-29,31-35H,5-7H2,1H3/t14-,18-,20+,21+,22-,23+,24+,25-/m1/s1 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one 568.14 101740054 BXGC0053443 Visanol C19H18O6 KCKHQFLIKNFJMG-NSCUHMNNSA-N OC/C=C/c1cc(O)c2c(c1)c(CO)c(o2)c1ccc(c(c1)OC)O InChI=1S/C19H18O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,20-23H,6,10H2,1H3/b3-2+ 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-1-benzofuran-7-ol 342.11 10246758 BXGC0053444 n.a C34H48O8 WGZDJEKNKUBPEX-CTXFORJVSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)C[C@H]3O)[C@@H]1C[C@H](O[C@H]1OC(=O)C)[C@@H]1OC1(C)C)(C)C=CC(=O)C2(C)C InChI=1S/C34H48O8/c1-17(35)39-26-15-24-30(3,4)25(38)12-13-32(24,7)27-21(37)16-33(8)20(10-11-23(33)34(26,27)9)19-14-22(28-31(5,6)42-28)41-29(19)40-18(2)36/h11-13,19-22,24,26-29,37H,10,14-16H2,1-9H3/t19-,20-,21+,22-,24-,26+,27+,28-,29+,32-,33-,34+/m0/s1 584.33 BXGC0053445 n.a C21H20O5 WDUKPMSWWVPFRK-UHFFFAOYSA-N COc1cc(O)c(cc1CC=C(C)C)c1coc2c(c1=O)ccc(c2)O InChI=1S/C21H20O5/c1-12(2)4-5-13-8-16(18(23)10-19(13)25-3)17-11-26-20-9-14(22)6-7-15(20)21(17)24/h4,6-11,22-23H,5H2,1-3H3 7-hydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]chromen-4-one 352.13 24795708 BXGC0053446 Proanthocyandin der. C30H26O14 RTEDIEITOBJPNI-MMKMIGCXSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1 (2R,3R)-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 610.13 442682 CHEMBL349509 BXGC0053447 (+)-16-Hydroxy-9-O-demethylgalwesine C18H21NO7 WHGUOFBWWVTRGI-ZGQVBVAJSA-N CO[C@H]1[C@@H]2O[C@]32CCN([C@H]3[C@]2([C@@H]1OC(=O)c1c2cc(c(c1)O)OC)O)C InChI=1S/C18H21NO7/c1-19-5-4-17-13(26-17)12(24-3)14-18(22,16(17)19)9-7-11(23-2)10(20)6-8(9)15(21)25-14/h6-7,12-14,16,20,22H,4-5H2,1-3H3/t12-,13-,14+,16+,17-,18-/m0/s1 363.13 101927637 BXGC0053448 Neocleistantoxin C21H18O8 ROTFEJQWSQLKSJ-QOQPWIFLSA-N OC[C@H]1[C@@H]2C(=O)O[C@H]1c1c([C@H]2c2ccc3c(c2)OCO3)cc2c(c1OC)OCO2 InChI=1S/C21H18O8/c1-24-20-17-10(5-14-19(20)28-8-27-14)15(16-11(6-22)18(17)29-21(16)23)9-2-3-12-13(4-9)26-7-25-12/h2-5,11,15-16,18,22H,6-8H2,1H3/t11-,15+,16-,18+/m0/s1 398.1 71461796 CHEMBL2146937 BXGC0053449 Moreollic acid C34H40O9 YWPUDSYPVZVGNW-MFSWDVQPSA-N COC1[C@@H]2C[C@@H]3[C@]4(C1C(=O)c1c(O4)c(CC=C(C)C)c4c(c1O)C=CC(O4)(C)C)[C@@](C2=O)(C/C=C(\C(=O)O)/C)OC3(C)C InChI=1S/C34H40O9/c1-16(2)9-10-19-26-18(12-13-31(4,5)41-26)24(35)22-25(36)23-28(40-8)20-15-21-32(6,7)43-33(29(20)37,14-11-17(3)30(38)39)34(21,23)42-27(19)22/h9,11-13,20-21,23,28,35H,10,14-15H2,1-8H3,(H,38,39)/b17-11-/t20-,21-,23?,28?,33-,34-/m0/s1 592.27 101690780 BXGC0053450 laurifoline C20H23NO4 ZDVDVLRYVOZWMP-AWEZNQCLSA-O COc1cc2c(cc1O)C[C@H]1c3c2c(O)c(OC)cc3CC[N+]1(C)C InChI=1S/C20H23NO4/c1-21(2)6-5-11-9-17(25-4)20(23)19-13-10-16(24-3)15(22)8-12(13)7-14(21)18(11)19/h8-10,14H,5-7H2,1-4H3,(H-,22,23)/p+1/t14-/m0/s1 (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1,9-diol 342.17 12305611 CHEMBL235429 BXGC0053451 n.a C30H48O6 YCOKATFNRPZIIU-WYKWTITISA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20+,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1 (1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 504.35 95223073 BXGC0053452 9beta-Methyl-6alpha,9alpha-epoxy-6,7,8,9-tetrahydro-5H-benzocycloheptene-2,3-diol C12H14O3 XYAFXNZYAGVVKV-PELKAZGASA-N Oc1cc2c(cc1O)C[C@@H]1O[C@@]2(C)CC1 InChI=1S/C12H14O3/c1-12-3-2-8(15-12)4-7-5-10(13)11(14)6-9(7)12/h5-6,8,13-14H,2-4H2,1H3/t8-,12+/m1/s1 206.09 11367742 BXGC0053453 n.a C15H26O SZJYIPBMAVTAPS-UHFFFAOYSA-N CC1CCC(C2(C1CC(CC2)C(=C)C)C)O InChI=1S/C15H26O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h11-14,16H,1,5-9H2,2-4H3 4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-ol 222.2 494439 BXGC0053454 7,8-dihydro-5,6-dehydrokawain C14H14O3 OVXOWIKMOIVICB-UHFFFAOYSA-N COc1cc(CCc2ccccc2)oc(=O)c1 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3 4-methoxy-6-(2-phenylethyl)pyran-2-one 230.09 160673 CHEMBL1946699 BXGC0053455 isoborneol C10H18O DTGKSKDOIYIVQL-OFQRNFBNSA-N OC1C[C@H]2C([C@@]1(C)CC2)(C)C InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10-/m0/s1 (1S,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol 154.14 12242824 BXGC0053456 MEGxp0_000485 C17H20O10 MLOMRDQPPYHSAX-QSDFBURQSA-N OC[C@H]1O[C@@H](Oc2c(OC)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(15(8)24-2)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17+/m1/s1 6,7-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 384.11 21633144 BXGC0053457 n.a C27H22O18 TXPZOUVETLGUPE-VNMUTAEKSA-N OC[C@@H]([C@@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@@H]1[C@H](O)c3c(O)c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23-,24+/m0/s1 634.08 BXGC0053458 Phytyl acetate C22H42O2 JIGCTXHIECXYRJ-ILWBRPEASA-N C[C@@H](CCC/C(=C/COC(=O)C)/C)CCC[C@@H](CCCC(C)C)C InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1 [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate 338.32 637195 50041413 CHEMBL3356397 BXGC0053459 dihydroxy-7methoxy-6,8 dimethyl flavone C18H16O5 CGUDFRXQBUIDAP-UHFFFAOYSA-N COc1c(C)c2oc(c3ccccc3)c(c(=O)c2c(c1C)O)O InChI=1S/C18H16O5/c1-9-13(19)12-14(20)15(21)18(11-7-5-4-6-8-11)23-17(12)10(2)16(9)22-3/h4-8,19,21H,1-3H3 3,5-dihydroxy-7-methoxy-6,8-dimethyl-2-phenylchromen-4-one 312.1 44258732 BXGC0053460 Phytolaccagenin C31H48O7 CYJWWQALTIKOAG-FLORRLIPSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O)C(=O)O InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1 (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 532.34 21594228 BXGC0053461 n.a C30H48O9S YDJYRDOKNBKUDY-NIZSJLHKSA-N O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)COS(=O)(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C InChI=1S/C30H48O9S/c1-17-9-12-30(24(33)34)14-13-27(4)18(22(30)29(17,6)35)7-8-21-25(2)15-19(31)23(32)26(3,16-39-40(36,37)38)20(25)10-11-28(21,27)5/h7,17,19-23,31-32,35H,8-16H2,1-6H3,(H,33,34)(H,36,37,38)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/ (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 584.3 44254520 CHEMBL1078216 BXGC0053462 2-Methylisocrotonic acid [(2S)-6beta-hydroxy-2alpha,9abeta-dimethoxy-3,4abeta,5beta-trimethyl-2,4,4a,5,6,7,8,8abeta,9,9a-decahydronaphtho[2,3-b]furan]-4beta-yl ester C22H34O6 MEKWGZJWKCYLQM-JPUWCAHSSA-N CO[C@H]1O[C@@]2(C(=C1C)[C@@H](OC(=O)/C(=C\C)/C)[C@]1([C@@H](C2)CC[C@@H]([C@@H]1C)O)C)OC InChI=1S/C22H34O6/c1-8-12(2)19(24)27-18-17-13(3)20(25-6)28-22(17,26-7)11-15-9-10-16(23)14(4)21(15,18)5/h8,14-16,18,20,23H,9-11H2,1-7H3/b12-8-/t14-,15+,16-,18+,20-,21+,22-/m0/s1 [(2S,4S,4aS,5R,6S,8aR,9aS)-6-hydroxy-2,9a-dimethoxy-3,4a,5-trimethyl-2,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 394.24 101942895 BXGC0053463 Triptonoterpene methyl ether C21H30O3 SPNKZMRXBVCONG-UHFFFAOYSA-N COc1c2CCC3C(c2c(cc1C(C)C)O)(C)CCC(=O)C3(C)C InChI=1S/C21H30O3/c1-12(2)14-11-15(22)18-13(19(14)24-6)7-8-16-20(3,4)17(23)9-10-21(16,18)5/h11-12,16,22H,7-10H2,1-6H3 5-hydroxy-8-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one 330.22 5322142 BXGC0053464 n.a C20H26O4 ITUNAVLVDLFSRU-VPFGTQIVSA-N C[C@H]1C[C@@H]2OC(=O)[C@@]3([C@]2([C@H]([C@]1(C)CCc1cocc1)CC=C3)C)O InChI=1S/C20H26O4/c1-13-11-16-19(3)15(5-4-8-20(19,22)17(21)24-16)18(13,2)9-6-14-7-10-23-12-14/h4,7-8,10,12-13,15-16,22H,5-6,9,11H2,1-3H3/t13-,15-,16-,18+,19-,20-/m0/s1 330.18 BXGC0053465 12-Deoxyphorbol diacetate C24H32O7 NFSCEXJSMYPVGG-BACQOSNCSA-N CC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C InChI=1S/C24H32O7/c1-12-7-18-22(28,20(12)27)10-16(11-30-14(3)25)8-17-19-21(5,6)23(19,31-15(4)26)9-13(2)24(17,18)29/h7-8,13,17-19,28-29H,9-11H2,1-6H3/t13-,17+,18-,19-,22-,23+,24-/m1/s1 432.21 16760073 CHEMBL1813584 BXGC0053466 n.a C22H28N2O5 IXWWTVSMMIIIFZ-HMOBUCLISA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@@]12C(=Nc2c1c(O)ccc2)O)/C(=O)OC InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14+,18+,22+/m1/s1 400.2 BXGC0053467 Anemoside B4 C59H96O26 GLLKUNUNQNIIJQ-IUDDRPBISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](C)O[C@H]([C@@H]([C@@H]3O)O)OC(=O)C34CCC(C4C4[C@](CC3)(C)C3(C)CCC5C(C3CC4)(C)CCC([C@@]5(C)CO)O[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-51-46(74)42(70)47(25(4)79-51)83-52-45(73)40(68)38(66)30(81-52)21-77-49-44(72)39(67)37(65)29(19-60)80-49)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(41(69)35(63)24( [(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl] (5aR,8R)-9-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-tri 1220.62 11968645 BXGC0053468 n.a C18H24O5 LVMMNKQZLWLOIL-SFHVURJKSA-N CC(C(=O)OCc1ccc(c(c1)OC(=O)C(C)C)[C@@]1(C)OC1)C InChI=1S/C18H24O5/c1-11(2)16(19)21-9-13-6-7-14(18(5)10-22-18)15(8-13)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3/t18-/m0/s1 320.16 BXGC0053469 Cupacinoxepin C31H52O3 ZOSNTVJOXIRCCT-ISLDYSMMSA-N O=C1CC[C@]2([C@H](C(O1)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@](O1)(C)CC[C@@]1([C@]2(C)CCCC1(C)C)C)C)C InChI=1S/C31H52O3/c1-25(2)15-10-16-28(6)23-12-11-22-27(5)17-14-24(32)33-26(3,4)21(27)13-18-29(22,7)34-30(23,8)19-20-31(25,28)9/h21-23H,10-20H2,1-9H3/t21-,22+,23+,27-,28+,29+,30+,31-/m0/s1 472.39 52951623 CHEMBL1775014 BXGC0053470 trans-Lachnophyllol C10H12O UVYOXYJPADNJRE-CMDGGOBGSA-N CCCC#CC#C/C=C/CO InChI=1S/C10H12O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-3,10H2,1H3/b9-8+ (E)-dec-2-en-4,6-diyn-1-ol 148.09 5318913 BXGC0053471 Formosaninol C40H56O4 JZYNFCPCWFSNOL-XXOXUEAOSA-N CC(c1cc2[C@H]3O[C@H]4[C@H](O[C@@H]3[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)c1cc(C(C)C)c(cc1[C@@]1([C@@H]4C(C)(C)CCC1)C)O)C InChI=1S/C40H56O4/c1-21(2)23-17-25-27(19-29(23)41)39(9)15-11-13-37(5,6)35(39)33-31(25)43-34-32(44-33)26-18-24(22(3)4)30(42)20-28(26)40(10)16-12-14-38(7,8)36(34)40/h17-22,31-36,41-42H,11-16H2,1-10H3/t31-,32-,33+,34+,35+,36+,39-,40-/m1/s1 600.42 10722301 BXGC0053472 Forsythoside B C34H44O19 JMBINOWGIHWPJI-UHFFFAOYSA-N OCC1(O)COC(C1O)OCC1OC(OCCc2ccc(c(c2)O)O)C(C(C1OC(=O)C=Cc1ccc(c(c1)O)O)OC1OC(C)C(C(C1O)O)O)O InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3 [2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate 756.25 73157748 BXGC0053473 Brachystamide C C26H37NO3 UJRIYGLYYIVULW-KVUABMHCSA-N CC(CN=C(/C=C/C=CCCCCCCC/C=C/Cc1ccc2c(c1)OCO2)O)C InChI=1S/C26H37NO3/c1-22(2)20-27-26(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-17-18-24-25(19-23)30-21-29-24/h10-14,16-19,22H,3-9,15,20-21H2,1-2H3,(H,27,28)/b12-10?,13-11+,16-14+ (2E,13E)-15-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pentadeca-2,4,13-trienamide 411.28 6324842 BXGC0053474 Squamocin C37H66O7 DAEFUOXKPZLQMM-AUDZWCKFSA-N CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1 (2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one 622.48 441612 50087503 CHEMBL41177 BXGC0053475 n.a C19H24O6 ZKQWDJFVKBUBDS-AQHMRBQLSA-N OO[C@@H]1CC/C(=C/[C@H]([C@H]2[C@H](CC1=C)OC(=O)C2=C)OC(=O)C(=C)C)/C InChI=1S/C19H24O6/c1-10(2)18(20)23-15-8-11(3)6-7-14(25-22)12(4)9-16-17(15)13(5)19(21)24-16/h8,14-17,22H,1,4-7,9H2,2-3H3/b11-8+/t14-,15-,16+,17+/m1/s1 348.16 BXGC0053476 n.a C29H36O11 PLUKRKLGJIRNHR-AVDKAHKVSA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)C(=O)C(=C1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C29H36O11/c1-27-9-8-18(40-26-24(35)22(33)17(30)12-39-26)21(32)16(27)5-4-15-20(27)23(34)25(36)28(2)14(7-10-29(15,28)37)13-3-6-19(31)38-11-13/h3,6,11,14-18,22,24,26,30,33-35,37H,4-5,7-10,12H2,1-2H3/t14-,15-,16-,17-,18-,22+,24-,26+,27+,28+,29+/m1/s1 (3R,5S,8R,10S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,5,6,7,8,15,16,17-decahydrocyclopenta[a]phenanthrene-4,12-dione 560.23 21579663 BXGC0053477 Cyperol C15H24O APWLDLGOYJHNIK-YUELXQCFSA-N CC(=C)[C@@H]1CC[C@@]2(C(=C(C)[C@@H](CC2)O)C1)C InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12,14,16H,1,5-9H2,2-4H3/t12-,14-,15+/m1/s1 (2R,4aS,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol 220.18 14076601 CHEMBL2268862 BXGC0053478 Triptersinin B C32H35NO10 BBRQXPPJMGLPCU-CTDAYVEMSA-N O=C(O[C@H]1CC[C@]([C@@]23[C@]1(COC(=O)C)[C@H](OC(=O)c1cccnc1)C(=O)[C@H]([C@H]3O)C(O2)(C)C)(C)O)/C=C\c1ccccc1 InChI=1S/C32H35NO10/c1-19(34)40-18-31-22(41-23(35)13-12-20-9-6-5-7-10-20)14-15-30(4,39)32(31)26(37)24(29(2,3)43-32)25(36)27(31)42-28(38)21-11-8-16-33-17-21/h5-13,16-17,22,24,26-27,37,39H,14-15,18H2,1-4H3/b13-12-/t22-,24+,26+,27+,30-,31-,32-/m0/s1 593.23 71524355 CHEMBL2335691 BXGC0053479 n.a C46H70O18 BNPAMBZIVHHWKT-DHAJSQTQSA-N OC[C@H]1O[C@@H](OCC(=C)CCC2=C(C)[C@H]3[C@@H](O2)C[C@@H]2[C@]3(C)CC[C@H]3[C@H]2CC=C2[C@]3(C)[C@@H](C[C@@H](C2)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C46H70O18/c1-19(17-57-42-38(55)37(54)35(52)31(16-47)62-42)7-10-29-20(2)33-30(61-29)15-27-25-9-8-23-13-24(49)14-32(46(23,6)26(25)11-12-45(27,33)5)63-44-41(40(60-22(4)48)28(50)18-58-44)64-43-39(56)36(53)34(51)21(3)59-43/h8,21,24-28,30-44,47,49-56H, 910.46 BXGC0053480 28-deacetylbelamcandal C30H46O5 XVFORSWJIMCHND-MYCBEMGISA-N OCCC[C@@H]1/C(=C(/C=O)\C)/CC[C@]([C@]21CC[C@H]([C@H]2O)/C(=C/C=C/C(=C)CCC=C(C)C)/CO)(C)O InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12+,25-23+/t26-,27+,28+,29-,30-/m0/s1 (2E)-2-[(3S,4R,5S,6R,10S)-4,10-dihydroxy-3-[(2Z,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal 486.33 101615676 BXGC0053481 [16alpha-(beta-D-Glucopyranosyloxy)-28-hydroxy-28-oxo-oleana-12-ene-3beta-yl]2-O-(beta-D-glucopyranosyloxy)-beta-D-glucopyranoside C48H78O20 PYZOLPDCVVKSKB-RMHBBBSWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)OO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C48H78O20/c1-43(2)14-15-48(42(60)61)22(16-43)21-8-9-27-45(5)12-11-28(65-41-38(35(57)32(54)25(20-51)64-41)67-68-40-37(59)34(56)31(53)24(19-50)63-40)44(3,4)26(45)10-13-46(27,6)47(21,7)17-29(48)66-39-36(58)33(55)30(52)23(18-49)62-39/h8,22-41,49-59H, (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyme 974.51 101243863 BXGC0053482 n.a C10H12O5 RDKUKASDVXOIBR-ZCFIWIBFSA-N OC(=O)C[C@H](Oc1cccc(c1O)O)C InChI=1S/C10H12O5/c1-6(5-9(12)13)15-8-4-2-3-7(11)10(8)14/h2-4,6,11,14H,5H2,1H3,(H,12,13)/t6-/m1/s1 212.07 BXGC0053483 n.a C30H32O11 PLJARIZFDGWDDP-HIJLEDOLSA-N COC(=O)[C@@]12[C@@H](O[C@H](C3=C1CCO[C@@H]3O)C)[C@@H]1C3=C([C@H]2O)C(=O)OCC3=C[C@@]23[C@H]1C[C@@H](O[C@@H]2C)C1=C3CCOC1=O InChI=1S/C30H32O11/c1-11-18-15(5-7-37-25(18)32)30(28(35)36-3)23(31)22-19-13(10-39-27(22)34)9-29-12(2)41-17(8-16(29)21(19)24(30)40-11)20-14(29)4-6-38-26(20)33/h9,11-12,16-17,21,23-25,31-32H,4-8,10H2,1-3H3/t11-,12+,16-,17+,21-,23+,24-,25-,29+,30-/m0/s1 568.19 BXGC0053484 n.a C15H14O6 KNFBTTLFJUCUIB-JTQLQIEISA-N OC[C@H](C(=O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O InChI=1S/C15H14O6/c16-7-10(8-1-3-11(17)13(19)5-8)15(21)9-2-4-12(18)14(20)6-9/h1-6,10,16-20H,7H2/t10-/m0/s1 290.08 BXGC0053485 n.a C40H32O22 VSDICXYKDIGSQV-AITSTBGFSA-N Oc1ccc(cc1)C(=O)c1c(O)cc(c(c1O)[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O InChI=1S/C40H32O22/c41-17-3-1-13(2-4-17)29(50)27-18(42)11-19(43)28(34(27)55)35-37(62-40(58)16-9-24(48)32(53)25(49)10-16)36(61-39(57)15-7-22(46)31(52)23(47)8-15)33(54)26(60-35)12-59-38(56)14-5-20(44)30(51)21(45)6-14/h1-11,26,33,35-37,41-49,51-55H,12H2/t26- 864.14 BXGC0053486 Phenanthrene C14H10 YNPNZTXNASCQKK-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1cc2 InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H phenanthrene 178.08 995 PEY 50159266 CHEMBL46730 BXGC0053487 Isodojaponin E C24H30O8 HNKDUUDWOTVMPV-QITKAHHGSA-N O=C[C@@H]1[C@](C)(COC(=O)C)CC[C@@H]([C@@]21COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)OC(=O)C InChI=1S/C24H30O8/c1-13-16-5-6-17-23(9-16,20(13)28)21(29)31-12-24(17)18(10-25)22(4,11-30-14(2)26)8-7-19(24)32-15(3)27/h10,16-19H,1,5-9,11-12H2,2-4H3/t16-,17-,18-,19+,22+,23+,24+/m1/s1 446.19 24899662 CHEMBL519818 BXGC0053488 stagonolide E C10H14O3 SEURXENDYJJSDO-DKWSLFAKSA-N C[C@@H]1CC[C@@H](O)/C=C/C=C\C(=O)O1 InChI=1S/C10H14O3/c1-8-6-7-9(11)4-2-3-5-10(12)13-8/h2-5,8-9,11H,6-7H2,1H3/b4-2+,5-3-/t8-,9+/m1/s1 (2R,5R,6E,8Z)-5-hydroxy-2-methyl-2,3,4,5-tetrahydrooxecin-10-one 182.09 24770098 CHEMBL402372 BXGC0053489 n.a C15H22O2 ALMYSFNKELLWOO-SKAUILTLSA-N O=C1C[C@@H](C)[C@]2(C(=C1)[C@@H](O)C[C@@H]1[C@H]2C1(C)C)C InChI=1S/C15H22O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8,11-13,17H,5,7H2,1-4H3/t8-,11-,12+,13+,15+/m1/s1 234.16 BXGC0053490 n.a C40H52O16 HPIDWIFHVWYABU-TVMKDUJHSA-N COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1([C@@]2(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]2([C@H]1CC[C@@]1([C@@H]2[C@H](OC(=O)C)[C@H](OC(=O)C)[C@]2([C@H]1C=CC(=O)O[C@@H]2C)COC(=O)C)C)C)O InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)51-19(2)38(25,17-50-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19-,25+,26-,28 788.33 BXGC0053491 Clausenamide C18H19NO3 WGYGSZOQGYRGIP-HZMVEIRTSA-N O[C@@H]([C@@H]1N(C)C(=O)[C@H]([C@H]1c1ccccc1)O)c1ccccc1 InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16+,17-/m0/s1 (3S,4S,5R)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one 297.14 10214902 CHEMBL519691 BXGC0053492 n.a C37H44O10 CGSGRJNIABXQJQ-OYICXTIPSA-N CCCCCC=CC=C[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1 InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/t23-,25-,26+,28-,29+,30-,32- 648.29 BXGC0053493 icajine C22H24N2O3 RNZRHJNFQWMXHB-ZXXLSYNSSA-N CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@@H]5[C@H]4[C@@H]3N(c3c2cccc3)C(=O)C5)C1 InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1 364.18 3083907 CHEMBL2164624 BXGC0053494 Quinizarin C14H8O4 GUEIZVNYDFNHJU-UHFFFAOYSA-N Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H 1,4-dihydroxyanthracene-9,10-dione 240.04 6688 50240382 CHEMBL17594 BXGC0053495 arjunic acid C30H48O5 XJMYUPJDAFKICJ-YZTGESMESA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1 (1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 488.35 15385516 CHEMBL515705 BXGC0053496 5'-formylglabridin C21H20O5 XIEKVEQDEUJPTD-AWEZNQCLSA-N O=Cc1cc([C@@H]2COc3c(C2)ccc2c3C=CC(O2)(C)C)c(cc1O)O InChI=1S/C21H20O5/c1-21(2)6-5-15-19(26-21)4-3-12-7-14(11-25-20(12)15)16-8-13(10-22)17(23)9-18(16)24/h3-6,8-10,14,23-24H,7,11H2,1-2H3/t14-/m0/s1 5-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2,4-dihydroxybenzaldehyde 352.13 46230506 CHEMBL599165 BXGC0053497 n-tritriacontane-16,18-dione C33H64O2 BYKYTXUAKJDVPV-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC InChI=1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 tritriacontane-16,18-dione 492.49 154874 BXGC0053498 2-methyl-2-buten-1-ol C5H10O NEJDKFPXHQRVMV-HYXAFXHYSA-N C/C(=C/C)/CO InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3- (Z)-2-methylbut-2-en-1-ol 86.07 5366266 BXGC0053499 Ethyl pivaloylacetate C9H16O3 VUYNTIDSHCJIKF-UHFFFAOYSA-N CCOC(=O)CC(=O)C(C)(C)C InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3 ethyl 4,4-dimethyl-3-oxopentanoate 172.11 86950 BXGC0053500 n.a C16H15NO6 BBPYFOPGWQNXID-LOHPEHISSA-N O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2c(c1C3=O)O InChI=1S/C16H15NO6/c18-8-3-6-1-2-17-12(6)10(13(8)19)7-4-9-15(23-5-22-9)14(20)11(7)16(17)21/h3-4,8,10,12-13,18-20H,1-2,5H2/t8-,10-,12+,13+/m0/s1 317.09 BXGC0053501 n.a C20H28O3 LOUSOANLLAIPSC-YEVRNYFWSA-N O[C@@H]1C[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@H]2[C@]3(C)C2)[C@H]2[C@@H]1[C@H](C)C(=O)O2 InChI=1S/C20H28O3/c1-10-16-14(21)8-13-12(17(16)23-18(10)22)4-5-15-19(13,2)7-6-11-9-20(11,15)3/h4,10-11,13-17,21H,5-9H2,1-3H3/t10-,11+,13+,14+,15-,16+,17-,19-,20-/m0/s1 316.2 BXGC0053502 Dibothrioclinin I C30H28O6 KWMLMQWHPIAPEG-RQAHANCUSA-N Cc1cccc2c1c1OC(C)(C)[C@H]3[C@@H](c1c(=O)o2)C[C@]1(C[C@@H]3c2c(=O)oc3c(c2O1)c(C)ccc3)C InChI=1S/C30H28O6/c1-14-8-6-10-18-20(14)25-22(27(31)33-18)16-12-30(5)13-17(24(16)29(3,4)35-25)23-26(36-30)21-15(2)9-7-11-19(21)34-28(23)32/h6-11,16-17,24H,12-13H2,1-5H3/t16-,17-,24+,30+/m1/s1 484.19 11397564 BXGC0053503 Blestrin C C30H22O5 DQLWUJLYJHAREH-UHFFFAOYSA-N COc1cc(cc2c1c1ccc(cc1cc2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC InChI=1S/C30H22O5/c1-34-26-14-19(11-18-4-3-16-12-20(31)6-9-22(16)29(18)26)28-24-8-5-17-13-21(32)7-10-23(17)30(24)27(35-2)15-25(28)33/h3-15,31-33H,1-2H3 1-(7-hydroxy-4-methoxyphenanthren-2-yl)-4-methoxyphenanthrene-2,7-diol 462.15 101636138 BXGC0053504 n.a C21H24O13 DJGOBEPTBDKYDU-LAIFANSESA-N O=c1ccc2c(o1)cc(c(c2)O[C@@H]1O[C@H](COC(=O)C[C@@](CC(=O)O)(O)C)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C21H24O13/c1-21(30,6-14(23)24)7-16(26)31-8-13-17(27)18(28)19(29)20(34-13)33-12-4-9-2-3-15(25)32-11(9)5-10(12)22/h2-5,13,17-20,22,27-30H,6-8H2,1H3,(H,23,24)/t13-,17-,18+,19-,20-,21-/m1/s1 484.12 BXGC0053505 taccalonolide AJ C34H44O14 BWKYBGRKQMTOQL-MPOFNYKTSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H]1[C@H](C)[C@@H]4O[C@@]54[C@]([C@@H]1[C@@H]3O)(C)[C@](C)(O)C(=O)O5)[C@@H](O)C(=O)[C@@H]1[C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C1 InChI=1S/C34H44O14/c1-10-17-20(32(7)33(8,42)29(41)48-34(32)26(10)47-34)23(40)18-16-19(25(43-11(2)35)28(31(17,18)6)45-13(4)37)30(5)14(21(38)22(16)39)9-15-24(46-15)27(30)44-12(3)36/h10,14-20,22-28,39-40,42H,9H2,1-8H3/t10-,14+,15-,16-,17-,18+,19+,20-,22+,23+ 676.27 56926890 CHEMBL2408398 BXGC0053506 4-[(3'-O-Acetyl-Alpha-L-Rhamnosyloxy)Benzyl]Isothiocyanate C16H19NO6S XPDXZQFSZGBCCC-FSDJSFAOSA-N S=C=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)C)O InChI=1S/C16H19NO6S/c1-9-13(19)15(22-10(2)18)14(20)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15+,16-/m0/s1 [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxan-4-yl] acetate 353.09 46932936 CHEMBL1223892 BXGC0053507 n.a C15H19Br3O4 IFVVCPZBJNEGLC-MFKDIWPDSA-N BrC=C=C[C@@H]1C[C@H]2C=C[C@@](O2)(O)[C@H](C[C@H]([C@@H]([C@@H](O1)C)Br)O)Br InChI=1S/C15H19Br3O4/c1-9-14(18)12(19)8-13(17)15(20)5-4-11(22-15)7-10(21-9)3-2-6-16/h3-6,9-14,19-20H,7-8H2,1H3/t2-,9+,10-,11-,12-,13+,14-,15+/m1/s1 499.88 BXGC0053508 deslanoside C47H74O19 OBATZBGFDSVCJD-UHFFFAOYSA-N OCC1OC(OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CC(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)C(C(C1O)O)O InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35- 3-[12,14-dihydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phena 942.48 2996 BXGC0053509 mallotophilippen C C30H34O5 UQKMLMDVZLCOFZ-FSQSZTKOSA-N C/C(=C\Cc1c(O)c(C(=O)/C=C/c2ccc(cc2)O)c2c(c1O)C=CC(O2)(C)C)/CCC=C(C)C InChI=1S/C30H34O5/c1-19(2)7-6-8-20(3)9-15-23-27(33)24-17-18-30(4,5)35-29(24)26(28(23)34)25(32)16-12-21-10-13-22(31)14-11-21/h7,9-14,16-18,31,33-34H,6,8,15H2,1-5H3/b16-12+,20-9+ (E)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 474.24 10050581 BXGC0053510 n.a C20H22O6 BURBCKMEUJRARA-CZHQAMEJSA-N OC/C=C/c1cc(OC)c(c(c1)c1ccc(cc1OC)[C@H]([C@H]1OC1)O)O InChI=1S/C20H22O6/c1-24-16-10-13(19(22)18-11-26-18)5-6-14(16)15-8-12(4-3-7-21)9-17(25-2)20(15)23/h3-6,8-10,18-19,21-23H,7,11H2,1-2H3/b4-3+/t18-,19+/m0/s1 358.14 BXGC0053511 Pinocembrin7-O-Beta-D-Glucopyranoside C21H22O9 GPGFGFUBECSNTG-SFTVRKLSSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-11-6-12(23)17-13(24)8-14(29-15(17)7-11)10-4-2-1-3-5-10/h1-7,14,16,18-23,25-27H,8-9H2/t14-,16+,18+,19-,20+,21+/m0/s1 (2S)-5-hydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 418.13 46881227 CHEMBL1083808 BXGC0053512 Vittatine C16H17NO3 RPAORVSEYNOMBR-RLCCDNCMSA-N O[C@@H]1C=C[C@]23[C@H](C1)N(CC2)Cc1c3cc2OCOc2c1 InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1 271.12 443693 CHEMBL469648 BXGC0053513 n.a C15H26O ICWHTQRTTHCUHW-VNHYZAJKSA-N C[C@@H]1CCC=C([C@@]21CC[C@@H](C2)C(O)(C)C)C InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1 2-[(3S,5S,6R)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol 222.2 92253383 BXGC0053514 n.a C15H24O RQWRGJGCTMAFBS-CFVMTHIKSA-N OC[C@@H](C1=CC[C@]2([C@H](C1)C(=C)CCC2)C)C InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h6,12,14,16H,1,4-5,7-10H2,2-3H3/t12-,14+,15-/m0/s1 220.18 BXGC0053515 Dihydromorphine C17H21NO3 IJVCSMSMFSCRME-KBQPJGBKSA-N O[C@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 287.15 5359421 DB01565 50452273 CHEMBL1500 BXGC0053516 n.a C16H14O8 NKPORGOKKIBGPG-GJZGRUSLSA-N COc1c(O)cc(cc1O)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O InChI=1S/C16H14O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,14-15,17-20,22H,1H3/t14-,15-/m0/s1 334.07 BXGC0053517 2,6-dimethylacetaminophen C8H11NO UBKPLLYABUUFCE-UHFFFAOYSA-N Nc1ccc(c(c1C)C)O InChI=1S/C8H11NO/c1-5-6(2)8(10)4-3-7(5)9/h3-4,10H,9H2,1-2H3 4-amino-2,3-dimethylphenol 137.08 76542 BXGC0053518 Isobauerenol C30H50O FOAKGLWNANRWRP-BYFNOGOSSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CCC3=C([C@]1(CC2)C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h19-20,23-25,31H,9-18H2,1-8H3/t19-,20+,23+,24+,25-,27-,28-,29-,30+/m1/s1 (3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-ol 426.39 3084367 BXGC0053519 Kushenol D C27H32O6 LZSUTCMOKIJOBI-ZRDIBKRKSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1OC)O)O)CC(C(=C)C)CC=C(C)C InChI=1S/C27H32O6/c1-16(2)7-8-19(17(3)4)13-21-23(30)15-25(33-6)26(27(21)31)22(29)12-10-18-9-11-20(28)14-24(18)32-5/h7,9-12,14-15,19,28,30-31H,3,8,13H2,1-2,4-6H3/b12-10+ (E)-1-[2,4-dihydroxy-6-methoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(4-hydroxy-2-methoxyphenyl)prop-2-en-1-one 452.22 5318893 BXGC0053520 n.a C3H2Br4 QLUXCMXINPJPGY-UHFFFAOYSA-N BrC(C=C(Br)Br)Br InChI=1S/C3H2Br4/c4-2(5)1-3(6)7/h1-2H 353.69 BXGC0053521 Quercetin 3-(2,6-O-digalloylgalactoside) C35H28O20 YMGFSEXNBFRWPP-LMTGLJIISA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O InChI=1S/C35H28O20/c36-14-8-17(39)24-22(9-14)52-30(11-1-2-15(37)16(38)3-11)31(28(24)47)55-35-32(54-34(50)13-6-20(42)26(45)21(43)7-13)29(48)27(46)23(53-35)10-51-33(49)12-4-18(40)25(44)19(41)5-12/h1-9,23,27,29,32,35-46,48H,10H2/t23-,27+,29+,32-,35+/m1/s1 [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 768.12 10440177 CHEMBL443442 BXGC0053522 Methyl- benzoate C9H9NO3 LGEPNRWKNPFLJQ-UHFFFAOYSA-M NC(=O)c1ccc(c(c1)C)C(=O)[O-] InChI=1S/C9H9NO3/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H2,10,11)(H,12,13)/p-1 4-carbamoyl-2-methylbenzoate 178.05 90475391 BXGC0053523 3-Hydroxyglabrol C25H28O5 LAQLCZKPJGMFRM-UXMRNZNESA-N CC(=CCc1cc(ccc1O)C1Oc2c(C(=O)[C@@H]1O)ccc(c2CC=C(C)C)O)C InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3/t23-,24?/m0/s1 (3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 408.19 5318216 BXGC0053524 kopsinine C21H26N2O2 IYLRRIUNGGQRTN-NWRWZVFGSA-N COC(=O)[C@@H]1C[C@@]23CCCN4[C@@H]3[C@@]3([C@]1(CC2)Nc1c3cccc1)CC4 InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18-,19+,20+,21+/m0/s1 338.2 7069830 BXGC0053525 n.a C20H18O7 AWLJZFUREZNLGG-YNDNJQNWSA-N O[C@@H]1O[C@H]([C@H]2[C@@H]1[C@@H](OC2)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 InChI=1S/C20H18O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-21H,7-9H2/t12-,17-,18+,19+,20-/m1/s1 370.11 BXGC0053526 n.a C15H22O2 MQUZJXUZJHUOSQ-HNNXBMFYSA-N CC(=CCC[C@@](c1ccc(c(c1)O)C)(O)C)C InChI=1S/C15H22O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)14(16)10-13/h6-8,10,16-17H,5,9H2,1-4H3/t15-/m0/s1 234.16 BXGC0053527 Puerarin-xyloside C26H28O13 NAAXIGQVODQJOV-CDVQCXJDSA-N OC[C@@H]1O[C@H]([C@H]([C@H]([C@@H]1O)O)O)c1c(ccc2c1occ(c2=O)c1ccc(cc1)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16+,19+,20-,21+,22+,23-,25+,26-/m1/s1 3-(4-hydroxyphenyl)-8-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 548.15 11968869 BXGC0053528 n.a C42H42O22 YQNGUELNPKCVHT-UHFFFAOYSA-N Oc1cc(O)c2c(c1)OC(C(C2=O)OC1OC(C)C(C(C1O)O)OCC1OC(OC2C(Oc3c(C2=O)c(O)cc(c3)O)c2cc(O)cc(c2)O)C(C(C1O)O)O)c1cc(O)cc(c1)O InChI=1S/C42H42O22/c1-13-36(33(55)35(57)41(59-13)63-39-30(52)27-22(49)8-20(47)10-24(27)60-37(39)14-2-16(43)6-17(44)3-14)58-12-26-29(51)32(54)34(56)42(62-26)64-40-31(53)28-23(50)9-21(48)11-25(28)61-38(40)15-4-18(45)7-19(46)5-15/h2-11,13,26,29,32-51,54-57H, 2-(3,5-dihydroxyphenyl)-3-[5-[[6-[[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,7-dihydroxy-2,3-dihydrochromen-4-one 898.22 BXGC0053529 n.a C26H26O11 LDYQNDDGKTWQSU-DDLBMNSQSA-N O=C(C=Cc1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)C=CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C InChI=1S/C26H26O11/c1-15(27)35-25-24(33)23(32)20(14-34-22(31)13-7-16-2-8-18(28)9-3-16)37-26(25)36-19-10-4-17(5-11-19)6-12-21(29)30/h2-13,20,23-26,28,32-33H,14H2,1H3,(H,29,30)/t20-,23-,24+,25-,26-/m1/s1 514.15 BXGC0053530 cis-Dihydrocarvone C10H16O AZOCECCLWFDTAP-DTWKUNHWSA-N CC(=C)[C@@H]1CC[C@@H](C(=O)C1)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 (2S,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one 152.12 443167 BXGC0053531 n.a C21H25NO5 WLPRMOITFOIWQB-ZDUSSCGKSA-N COc1c2CCN([C@@H]3c2c(c(c1OC)O)c1c(C3)ccc(c1OC)OC)C InChI=1S/C21H25NO5/c1-22-9-8-12-16-13(22)10-11-6-7-14(24-2)20(26-4)15(11)17(16)18(23)21(27-5)19(12)25-3/h6-7,13,23H,8-10H2,1-5H3/t13-/m0/s1 371.17 BXGC0053532 3-O-(2'E,4'E-decadienoyl)ingenol C30H42O6 XMXZQPNIMGCMHC-WEKWZCEWSA-N CCCCC/C=C/C=C/C(=O)O[C@H]1C(=CC23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-18(2)16-29-19(3)14-22-24(28(22,4)5)21(26(29)34)15-20(17-31)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21+,22-,24+,25-,27+,29?,30+/m1/s1 498.3 101423531 BXGC0053533 Ecdysterone C27H44O7 NKDFYOWSKOHCCO-JWWMQFFDSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1C2CC[C@]2([C@@]1(O)CCC2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21?,22+,24+,25+,26+,27+/m0/s1 (2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 480.31 44143979 CHEMBL1707235 BXGC0053534 n.a C22H22O10 NBSPOAXOBIRHSH-METSEGQJSA-N OC[C@H]1C[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O10/c23-8-10-4-18(21(29)22(30)20(10)28)31-11-5-14(26)19-15(27)7-16(32-17(19)6-11)9-1-2-12(24)13(25)3-9/h1-3,5-7,10,18,20-26,28-30H,4,8H2/t10-,18-,20-,21+,22+/m1/s1 446.12 BXGC0053535 neoline C24H39NO6 XRARAKHBJHWUHW-QVUBZLTISA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21?,22+,23-,24+/m1/s1 437.28 10003218 BXGC0053536 19-Oxocinobufotalin C26H32O8 RDQNOOHJEOAAIW-FSVQXUKKSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]32O[C@@H]3[C@@H]([C@@H]1c1ccc(=O)oc1)OC(=O)C)C)O InChI=1S/C26H32O8/c1-14(28)33-21-20(15-3-4-19(30)32-12-15)23(2)8-6-17-18(26(23)22(21)34-26)7-10-25(31)11-16(29)5-9-24(17,25)13-27/h3-4,12-13,16-18,20-22,29,31H,5-11H2,1-2H3/t16-,17-,18+,20-,21+,22+,23+,24-,25-,26+/m0/s1 472.21 102093790 BXGC0053537 pessoine C18H19NO4 NZFYGBOUVBINBH-AWEZNQCLSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)cc(c(c1)O)O InChI=1S/C18H19NO4/c1-23-18-7-10-2-3-19-9-12-6-16(21)15(20)5-11(12)4-14(19)13(10)8-17(18)22/h5-8,14,20-22H,2-4,9H2,1H3/t14-/m0/s1 (13aS)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10,11-triol 313.13 181940 CHEMBL463752 BXGC0053538 n.a C21H36O3 MRQIXVNNGPNWED-HXUWFJFHSA-N CCCCCCCCCCCCCC[C@H](C1=CC(=C)OC1=O)OC InChI=1S/C21H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23-3)19-17-18(2)24-21(19)22/h17,20H,2,4-16H2,1,3H3/t20-/m1/s1 336.27 BXGC0053539 n.a C54H80O19 WRSRWWCYWUIAJH-DALYFXIHSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C InChI=1S/C54H80O19/c1-27-45(58)37(63-8)24-43(65-27)73-48-30(4)68-44(25-38(48)64-9)72-47-29(3)67-42(23-36(47)57)71-46-28(2)66-41(22-35(46)56)69-34-16-17-50(6)33(21-34)15-18-53(61)39(50)26-40(70-49(59)32-13-11-10-12-14-32)51(7)52(60,31(5)55)19-20-54(51,53)6 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methylox 1032.53 101841585 BXGC0053540 Achyrodimer B C34H34O13 VIGTUGDPCRCLDT-KDCVTONUSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2[C@@H](c3cc(OC)cc(=O)o3)[C@H]([C@@H]2c2cc(OC)cc(=O)o2)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C34H34O13/c1-42-20-11-22(45-25(37)13-20)29-27(16-3-7-18(36)8-4-16)30(23-12-21(43-2)14-26(38)46-23)28(29)17-5-9-19(10-6-17)44-34-33(41)32(40)31(39)24(15-35)47-34/h3-14,24,27-36,39-41H,15H2,1-2H3/t24-,27-,28-,29+,30+,31-,32+,33-,34-/m1/s1 650.2 CHEMBL452463 BXGC0053541 astragaloside A C41H68O14 QMNWISYXSJWHRY-XWJCTJPOSA-N OC[C@H]1O[C@@H](O[C@H]2CC3[C@]4([C@@]5(C2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23?,24-,25- 784.46 45006101 BXGC0053542 aciphyllic acid C15H22O2 HEIJYTOSZVGQPT-XDTLVQLUSA-N C[C@H]1CC[C@@H](CC2=C(CC[C@@H]12)C)C(=C)C(=O)O InChI=1S/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h9,12-13H,3-8H2,1-2H3,(H,16,17)/t9-,12-,13-/m0/s1 2-[(5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid 234.16 171568 BXGC0053543 Siegesesteric acid I C26H40O6 MBXIJWMIPXCEQF-UHFFFAOYSA-N CC(=O)OCC1CC23CC1CCC3C1(C(CC2)C(CCC1)(COC(=O)C(C)C)C(=O)O)C InChI=1S/C26H40O6/c1-16(2)22(28)32-15-26(23(29)30)10-5-9-24(4)20-7-6-18-12-25(20,11-8-21(24)26)13-19(18)14-31-17(3)27/h16,18-21H,5-15H2,1-4H3,(H,29,30) 448.28 5321306 BXGC0053544 Actein C37H56O11 NEWMWGLPJQHSSQ-PSDKAYTQSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28 676.38 10032468 CHEMBL3391990 BXGC0053545 SARRACENIN C11H14O5 QGBCGMGBGAHJIT-QQYGPLNESA-N COC(=O)C1=CO[C@@H]2[C@@H]3[C@H]1C[C@H](O2)O[C@@H]3C InChI=1S/C11H14O5/c1-5-9-6-3-8(15-5)16-11(9)14-4-7(6)10(12)13-2/h4-6,8-9,11H,3H2,1-2H3/t5-,6+,8+,9+,11+/m1/s1 226.08 10998704 BXGC0053546 NIAZICIN A C17H23NO7S HMXLIRAHSHWREJ-QOYUQHOESA-N COC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)S InChI=1S/C17H23NO7S/c1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)/t9-,13-,14+,15-,16-/m0/s1 [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-[(methoxycarbothioylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate 385.12 10068657 CHEMBL1223971 BXGC0053547 n.a C15H24O JOFOGAWAGWXVMG-MUGBGTHKSA-N C[C@@H]1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@]13CO1 InChI=1S/C15H24O/c1-10-4-6-14-8-11(10)13(2,3)12(14)5-7-15(14)9-16-15/h10-12H,4-9H2,1-3H3/t10-,11-,12+,14+,15+/m1/s1 220.18 124565880 BXGC0053548 poncirin C28H34O14 NLAWPKPYBMEWIR-SKYQDXIQSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 594.19 442456 CHEMBL451050 BXGC0053549 Cynanoside S C40H60O16 OFFPGIZHPBLQCH-JLJAYMDQSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@H]([C@@H]([C@]2(C[C@H]1O)C)CC(=O)O)OC(=O)c1ccoc1C InChI=1S/C40H60O16/c1-19-24(11-12-49-19)39(45)54-27-10-9-23-13-28(26(41)18-40(23,5)25(27)14-32(42)43)53-33-16-30(47-7)37(21(3)51-33)56-35-17-31(48-8)38(22(4)52-35)55-34-15-29(46-6)36(44)20(2)50-34/h9,11-12,20-22,25-31,33-38,41,44H,10,13-18H2,1-8H3,(H,42,4 2-[(1R,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8a-methyl-2-(2-methylfuran-3-carbonyl)oxy-2,3,5,6,7,8-hexahydro-1H- 796.39 25232384 BXGC0053550 uralenneoside C12H14O8 VWQASRWQZBVNEI-KLBPJQLPSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC(=O)c1ccc(c(c1)O)O InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2/t8-,9+,10-,12+/m1/s1 [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] 3,4-dihydroxybenzoate 286.07 132594 BXGC0053551 Phlomoidoside C29H36O15 QMXKOUSEDUDBEY-LNYAFLLHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)OC(=O)/C=C/c2ccc(cc2)O)CO)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C29H36O15/c30-10-14-9-17(16-7-8-39-27(21(14)16)44-29-26(38)24(36)22(34)18(11-31)43-29)42-28-25(37)23(35)19(12-40-28)41-20(33)6-3-13-1-4-15(32)5-2-13/h1-9,16-19,21-32,34-38H,10-12H2/b6-3+/t16-,17+,18+,19+,21+,22+,23-,24-,25+,26+,27-,28-,29-/m0/s1 [(3R,4R,5R,6S)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 624.21 102445639 BXGC0053552 Agathodienediol C20H34O2 MJHWZTRFACWHTA-BRUDIHFPSA-N OC/C=C(\CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@@]2(C)CO)/C InChI=1S/C20H34O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,17-18,21-22H,2,5-9,11-14H2,1,3-4H3/b15-10-/t17-,18?,19-,20+/m0/s1 (Z)-5-[(1S,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol 306.26 11623697 BXGC0053553 Tenuifolin C18H16O4 IGHVWFLGYLMNRM-UHFFFAOYSA-N COc1ccc2c(c1)CC=C(c1c2cc2OCOc2c1)CO InChI=1S/C18H16O4/c1-20-13-4-5-14-11(6-13)2-3-12(9-19)15-7-17-18(8-16(14)15)22-10-21-17/h3-8,19H,2,9-10H2,1H3 296.1 44557485 CHEMBL1077894 BXGC0053554 (1R,2R)-1,2,8-Trihydroxy-9-oxo-1,2,3,4-tetrahydro-9H-xanthene-1-carboxylic acid methyl ester C15H14O7 ZABNGICOOSPAKV-BMIGLBTASA-N COC(=O)[C@]1(O)[C@H](O)CCc2c1c(=O)c1c(o2)cccc1O InChI=1S/C15H14O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-4,10,16-17,20H,5-6H2,1H3/t10-,15+/m1/s1 methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate 306.07 44598034 BXGC0053555 Wilformine C39H49NO18 PXMGNBZJAJJMAE-UHFFFAOYSA-N CC(=O)OCC12C(OC(=O)C)C(OC(=O)C)C3C(C42OC(C(C(C1OC(=O)C)OC(=O)C)C4OC(=O)C)(C)COC(=O)c1cccnc1CCCC(C(=O)O3)C)(C)O InChI=1S/C39H49NO18/c1-18-12-10-14-26-25(13-11-15-40-26)35(48)51-16-36(8)27-28(52-20(3)42)32(55-23(6)45)38(17-50-19(2)41)33(56-24(7)46)29(53-21(4)43)31(57-34(18)47)37(9,49)39(38,58-36)30(27)54-22(5)44/h11,13,15,18,27-33,49H,10,12,14,16-17H2,1-9H3 819.29 5315312 BXGC0053556 isoprenylhydroquinone glucoside C17H24O7 TZABDPRGZVHMRW-NQNKBUKLSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2CC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C17H24O7/c1-9(2)3-4-10-7-11(19)5-6-12(10)23-17-16(22)15(21)14(20)13(8-18)24-17/h3,5-7,13-22H,4,8H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol 340.15 11078329 CHEMBL1938591 BXGC0053557 n.a C18H22O4 UCJQNGXPKHJPNU-UHFFFAOYSA-N CC(CC(=O)c1cc(cc2c1oc(c2)C(O)(C)C)C(=O)C)C InChI=1S/C18H22O4/c1-10(2)6-15(20)14-8-12(11(3)19)7-13-9-16(18(4,5)21)22-17(13)14/h7-10,21H,6H2,1-5H3 302.15 BXGC0053558 n.a C48H32O31 ODVFOVBUUVJYNY-SQPNUZJNSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)[C@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O InChI=1S/C48H32O31/c49-16-1-10(2-17(50)29(16)56)40(63)73-22-4-11(3-18(51)30(22)57)41(64)78-46-39-38-36(75-45(68)15-8-24(55)48(71)47(69,70)28(15)27-14(44(67)77-39)7-21(54)33(60)37(27)79-48)23(74-46)9-72-42(65)12-5-19(52)31(58)34(61)25(12)26-13(43(66)76-38) 1104.09 BXGC0053559 citraconic acid C5H6O4 HNEGQIOMVPPMNR-NSCUHMNNSA-N OC(=O)/C=C(/C(=O)O)\C InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ (E)-2-methylbut-2-enedioic acid 130.03 638129 MEZ BXGC0053560 Marmelo oxide B C10H16O SULWOTZUSYCRIP-NUNSBDKSSA-N C[C@H]1CO[C@@H](C1)/C=C/C(=C)C InChI=1S/C10H16O/c1-8(2)4-5-10-6-9(3)7-11-10/h4-5,9-10H,1,6-7H2,2-3H3/b5-4+/t9-,10-/m1/s1 (2S,4R)-4-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]oxolane 152.12 14379831 BXGC0053561 (S)-(+)-1,3-Butanediol C4H10O2 PUPZLCDOIYMWBV-BYPYZUCNSA-N OCC[C@@H](O)C InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1 (3S)-butane-1,3-diol 90.07 446973 BU2 CHEMBL1231501 BXGC0053562 Tessaric Acid C15H20O3 GAWKUNMREBFQOL-ZVWUFJHRSA-N O=C1C[C@H](C)[C@@]2(C(=C1)CC[C@H](C2)C(=C)C(=O)O)C InChI=1S/C15H20O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11H,2,4-6,8H2,1,3H3,(H,17,18)/t9-,11+,15+/m0/s1 2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid 248.14 14527134 CHEMBL187784 BXGC0053563 Isorhynchophylline C22H28N2O4 DAXYUDFNWXHGBE-VKCGGMIFSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@]12C(=Nc2c1cccc2)O)/C(=O)OC InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1 methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 384.2 3037048 CHEMBL480521 BXGC0053564 Bocconoline C22H21NO5 GKBDCSXIKLSKMH-UHFFFAOYSA-N OCC1c2c(ccc(c2OC)OC)c2c(N1C)c1cc3OCOc3cc1cc2 InChI=1S/C22H21NO5/c1-23-16(10-24)20-13(6-7-17(25-2)22(20)26-3)14-5-4-12-8-18-19(28-11-27-18)9-15(12)21(14)23/h4-9,16,24H,10-11H2,1-3H3 (1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol 379.14 181121 BXGC0053565 n.a C43H72O4 UTLFPCHHNIPLBC-SVUFIMADSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC3C2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C InChI=1S/C43H72O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(44)46-34-23-25-41(4)33(28-34)20-21-35-36(41)24-26-42(5)37(35)29-38-40(42)32(3)43(47-38)27-22-31(2)30-45-43/h20,31-32,34-38,40H,6-19,21-30H2,1-5H3/t31-,32+,34+,35?,36?,37?,38?,40?,41+,42+,43-/m1 652.54 5316920 BXGC0053566 n.a C26H24O13 NJIPOSKZXKMYEM-BHYIRMGHSA-N Oc1ccc(cc1)C(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c(c1O)C(=O)c1ccc(c(c1)O)O)O InChI=1S/C26H24O13/c27-12-4-1-10(2-5-12)26(37)38-9-17-21(33)23(35)24(36)25(39-17)19-16(31)8-15(30)18(22(19)34)20(32)11-3-6-13(28)14(29)7-11/h1-8,17,21,23-25,27-31,33-36H,9H2/t17-,21-,23+,24-,25+/m1/s1 544.12 BXGC0053567 n.a C27H43NO NRONBQQWWDKAFT-VICSUGSMSA-N C[C@H]1CC[C@@H](NC1)[C@@H]([C@H]1CC[C@@H]2C(=C1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C InChI=1S/C27H43NO/c1-16-5-10-26(28-15-16)18(3)21-8-9-22-23-7-6-19-13-20(29)11-12-27(19,4)25(23)14-24(22)17(21)2/h6,16,18,20-23,25-26,28-29H,5,7-15H2,1-4H3/t16-,18+,20-,21-,22-,23-,25-,26+,27-/m0/s1 397.33 BXGC0053568 (+)-Epitaxifolin C15H12O7 CXQWRCVTCMQVQX-GJZGRUSLSA-N Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1 (2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one 304.06 443758 CHEMBL9249 BXGC0053569 Pelargonidin Chloride C15H10O5.ClH YPVZJXMTXCOTJN-UHFFFAOYSA-N Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1[O-])O.Cl InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride 271.06 67249 CHEMBL591036 BXGC0053570 Taxezopidine C C22H32O6 DFVNOLZALKWQCQ-MGMIPAKDSA-N CC(=O)O[C@H]1[C@H](O)C2=C(C)C(=O)C[C@H](C2(C)C)[C@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)O)O InChI=1S/C22H32O6/c1-10-14(24)7-8-22(6)17(10)18(26)13-9-15(25)11(2)16(21(13,4)5)19(27)20(22)28-12(3)23/h13-14,17-20,24,26-27H,1,7-9H2,2-6H3/t13-,14-,17-,18+,19+,20-,22+/m0/s1 392.22 10548545 CHEMBL41252 BXGC0053571 n.a C24H26O8 DDNQXWHGQQEAOE-AWDZXFJFSA-N COC(=O)C(=C)[C@@H]1[C@@H](OC(=O)Cc2ccc(cc2)O)CC(=C2[C@@H]([C@H]1O)C(=CC2=O)CO)C InChI=1S/C24H26O8/c1-12-8-18(32-19(28)9-14-4-6-16(26)7-5-14)21(13(2)24(30)31-3)23(29)22-15(11-25)10-17(27)20(12)22/h4-7,10,18,21-23,25-26,29H,2,8-9,11H2,1,3H3/t18-,21+,22-,23-/m0/s1 methyl 2-[(3aS,4R,5S,6S)-4-hydroxy-3-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)acetyl]oxy-8-methyl-1-oxo-4,5,6,7-tetrahydro-3aH-azulen-5-yl]prop-2-enoate 442.16 100622832 BXGC0053572 methyl (E)-dodec-9-enoate C13H24O2 DUWQEMMRMJGHSA-SNAWJCMRSA-N CC/C=C/CCCCCCCC(=O)OC InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h4-5H,3,6-12H2,1-2H3/b5-4+ methyl (E)-dodec-9-enoate 212.18 5362755 BXGC0053573 n.a C15H22O2 IAEFGPNTEIJHNJ-CMLHAZFLSA-N CC/C=C\C/C=C\C[C@H]([C@@H](C/C=C/C#C)O)O InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5-,10-6+,11-9-/t14-,15-/m1/s1 234.16 BXGC0053574 n.a C22H30O3 QUVGEKPNSCFQIR-HTKRNXBHSA-N C=CC/C=C/C/C=C\CCCCCCCc1cccc(c1C(=O)O)O InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4+,8-7- 342.22 BXGC0053575 galactogen C18H32O16 KJZMZIMBDAXZCX-FKZYWASWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16-,17-,18+/m1/s1 (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 504.17 46173715 BXGC0053576 Periplogenin C23H34O5 QJPCKAJTLHDNCS-FBAXFMHRSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 390.24 10574 CHEMBL460768 BXGC0053577 isoobtusol C15H23Br2ClO JPQFUHCOKXIWBB-ZCRGAIPPSA-N O[C@H]1CC(=C)[C@@]2(C([C@H]1Br)(C)C)CC[C@]([C@H](C2)Cl)(C)Br InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11-,12-,14-,15+/m0/s1 (3S,4R,6R,9S,10S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol 411.98 14108771 CHEMBL522562 BXGC0053578 15-Hydroxyhumantenine C21H26N2O4 YZYOAMHMHRUBHH-YIXHJXPBSA-N CON1c2ccccc2C2(C1=O)CC1N(C)C/C(=C\C)/C3(CC2OCC13)O InChI=1S/C21H26N2O4/c1-4-13-11-22(2)17-9-20(18-10-21(13,25)15(17)12-27-18)14-7-5-6-8-16(14)23(26-3)19(20)24/h4-8,15,17-18,25H,9-12H2,1-3H3/b13-4+ 370.19 5318225 BXGC0053579 cedr-8(15)-en-9-ol C15H24O DJYWGTBEZVORGE-UHFFFAOYSA-N OC1CC23CC(C1=C)C(C3CCC2C)(C)C InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3 220.18 119831 BXGC0053580 n.a C21H22O9 YVPMEHQFKWNMQP-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)OC InChI=1S/C21H22O9/c1-24-13-8-10(7-11(22)18(13)26-3)17-21(29-6)16(23)15-12(30-17)9-14(25-2)19(27-4)20(15)28-5/h7-9,22H,1-6H3 418.13 BXGC0053581 11,13-Dihydroivalin C15H22O3 FPEGOJNBPHXMRU-GGZSWOCBSA-N O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)[C@@H](C(=O)O1)C InChI=1S/C15H22O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,15+/m0/s1 (3S,3aR,4aS,7S,8aR,9aR)-7-hydroxy-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one 250.16 13944074 50433446 CHEMBL2332646 BXGC0053582 (3R)-3alpha-(11-Phenylundecyl)-4alpha-hydroxy-5alpha-methyl-4,5-dihydrofuran-2(3H)-one C22H34O3 KBXLOAWJUIAVPA-CEWLAPEOSA-N O=C1O[C@H]([C@H]([C@H]1CCCCCCCCCCCc1ccccc1)O)C InChI=1S/C22H34O3/c1-18-21(23)20(22(24)25-18)17-13-8-6-4-2-3-5-7-10-14-19-15-11-9-12-16-19/h9,11-12,15-16,18,20-21,23H,2-8,10,13-14,17H2,1H3/t18-,20+,21+/m0/s1 (3R,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one 346.25 102316567 BXGC0053583 Hirtellanine A C21H16O7 IIPPFLXNSSHPQF-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)oc2c1cc(O)c(c2)O)(C)C InChI=1S/C21H16O7/c1-21(2)5-4-9-14(28-21)8-15-17(19(9)25-3)18(24)16-10-6-11(22)12(23)7-13(10)26-20(16)27-15/h4-8,22-23H,1-3H3 380.09 44511307 CHEMBL561435 BXGC0053584 Emindole Sb C28H39NO XOLHQUYGSUGTQA-DFGZTGKASA-N CC(=CCC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C)C InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1 405.3 9887568 50448074 CHEMBL1257246 BXGC0053585 30-Norlupan-3Beta-Ol-20-One C29H48O2 RCXANGLYPFOYKX-XJJQXQETSA-N CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1 1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone 428.37 490365 CHEMBL3109322 BXGC0053586 Rutaecarpine C18H15N3O PGXSQYLWBYMSFV-UHFFFAOYSA-N O=C1c2ccccc2NC2N1CCc1c2[nH]c2c1cccc2 InChI=1S/C18H15N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,17,19-20H,9-10H2 289.12 13970999 BXGC0053587 Vincosamide C26H30N2O9 OEZCKGRJVNYSLG-RSNGGLKUSA-N OC[C@H]1O[C@@H](O[C@@H]2OC(=C3[C@H]([C@H]2C=C)C[C@H]2N(C3=O)CCc3c2[nH]c2c3cccc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(33)18(14)24(34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-6,11,14,16-17,20-22,25-27,29-32,34H,1,7-10H2/t11-,14+,16-,17-,20-,21+,22-,25+,26+/m1/s1 514.2 44567197 CHEMBL455017 BXGC0053588 n.a C40H60O13 MUUBBCBSCRKBGH-NULQRNEGSA-N CO[C@@H]1C[C@H](O[C@H]([C@@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@@H](C3=O)c1ccoc1C InChI=1S/C40H60O13/c1-19-24(12-13-47-19)25-10-11-27-26(37(25)44)9-8-23-14-30(29(42)18-40(23,27)5)51-34-17-32(46-7)39(22(4)50-34)53-33-15-28(41)38(21(3)49-33)52-35-16-31(45-6)36(43)20(2)48-35/h8,12-13,20-22,25-36,38-39,41-43H,9-11,14-18H2,1-7H3/t20-,21+,22 748.4 BXGC0053589 galegine C6H13N3 UVMLHMAIUVSYOL-UHFFFAOYSA-N NC(=N)NCC=C(C)C InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9) 2-(3-methylbut-2-enyl)guanidine 127.11 10983 CHEMBL111469 BXGC0053590 n.a C20H24O5 HGOYESLTHATKEV-HTRKUNOGSA-N OC/C(=C\COc1cc(=O)oc2c1c(C)ccc2)/[C@@H](CC=C(C)C)O InChI=1S/C20H24O5/c1-13(2)7-8-16(22)15(12-21)9-10-24-18-11-19(23)25-17-6-4-5-14(3)20(17)18/h4-7,9,11,16,21-22H,8,10,12H2,1-3H3/b15-9+/t16-/m1/s1 344.16 BXGC0053591 n.a C15H24O CHPQWDBBFXQHQC-WORPLKMKSA-N O=C1C[C@]23C[C@H]([C@@H]1C)C([C@@H]3CC[C@H]2C)(C)C InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3/t9-,10+,11-,13+,15-/m1/s1 220.18 BXGC0053592 Pallidol C28H22O6 YNVJOQCPHWKWSO-ZBVBGGFBSA-N Oc1cc(O)c2c(c1)[C@@H]1[C@H]([C@@H]2c2ccc(cc2)O)c2c([C@H]1c1ccc(cc1)O)c(O)cc(c2)O InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1 (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol 454.14 484757 50259652 CHEMBL480462 BXGC0053593 n.a C4H3Br3O UHYNWRNLMIBAEP-UHFFFAOYSA-N BrC(=C(C(=O)C)Br)Br InChI=1S/C4H3Br3O/c1-2(8)3(5)4(6)7/h1H3 303.77 BXGC0053594 Ergosta-5,23-diene-3beta-ol C28H46O CRJHBQFJDHZHGO-UCIYQNSHSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C/C=C(/C(C)C)\C)C)C)C1)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,18,20,22-26,29H,8,10-17H2,1-6H3/b19-7+/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 398.35 5283652 BXGC0053595 n.a C41H76N10O12 LHNYWSYTCNPSHJ-DMQYQGGLSA-N O[C@@H](CC(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)O)C)O)CC(=N)O)O)[C@H](O)C)O)C(C)C)O)C(C)C)O)[C@H](O)C)O)CCCCCCCCCCCCNC(=N)N InChI=1S/C41H76N10O12/c1-22(2)31(50-39(61)33(25(6)52)48-30(56)20-27(54)18-16-14-12-10-8-9-11-13-15-17-19-45-41(43)44)36(58)49-32(23(3)4)37(59)51-34(26(7)53)38(60)47-28(21-29(42)55)35(57)46-24(5)40(62)63/h22-28,31-34,52-54H,8-21H2,1-7H3,(H2,42,55)(H,46,57) 900.56 BXGC0053596 n.a C25H22O7 KXXRGKKZNNZXRP-QGZVFWFLSA-N CC(=C)[C@@H]1Oc2c(C1)c(O)c(cc2O)c1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C InChI=1S/C25H22O7/c1-11(2)17-8-14-22(28)13(7-16(27)24(14)31-17)18-9-15(26)21-20(30-18)10-19-12(23(21)29)5-6-25(3,4)32-19/h5-7,9-10,17,27-29H,1,8H2,2-4H3/t17-/m1/s1 434.14 BXGC0053597 Mezzettiaside 4 C38H64O17 UWRBANIXXKCENR-CXRZNAPFSA-N CCCCCC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)OC(=O)C)O)OCCCCCCCC InChI=1S/C38H64O17/c1-9-11-13-14-15-17-19-46-36-29(45)33(31(21(4)47-36)53-26(42)18-16-12-10-2)54-38-35(52-25(8)41)34(32(22(5)49-38)51-24(7)40)55-37-28(44)27(43)30(20(3)48-37)50-23(6)39/h20-22,27-38,43-45H,9-19H2,1-8H3/t20-,21-,22-,27-,28+,29+,30-,31-,32-, [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate 792.41 10350348 CHEMBL498846 BXGC0053598 prelaureatin C15H21BrO2 OHHPIXHKUDAQAW-WVZXMNBZSA-N CC[C@@H]([C@H]1CC=CC[C@@H]([C@@H](O1)C/C=C\C#C)O)Br InChI=1S/C15H21BrO2/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15,17H,4,9-11H2,2H3/b6-5-,8-7-/t12-,13-,14+,15-/m0/s1 (2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[(Z)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocin-3-ol 312.07 10870702 BXGC0053599 n.a C27H26O11 MHFFMNJSTPVFLD-IMKCGBLWSA-N CO[C@H]1CO[C@@H]([C@@H]([C@H]1O)O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 InChI=1S/C27H26O11/c1-31-17-7-13-14(8-18(17)32-2)25(38-27-24(29)23(28)20(33-3)10-35-27)15-9-34-26(30)22(15)21(13)12-4-5-16-19(6-12)37-11-36-16/h4-8,20,23-24,27-29H,9-11H2,1-3H3/t20-,23-,24+,27+/m0/s1 526.15 BXGC0053600 n.a C56H92O27 PERGYGZOZNMOAY-SFTIPYNXSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1 InChI=1S/C56H92O27/c1-20-8-11-56(73-18-20)22(3)34-29(83-56)13-26-24-7-6-23-12-28(27(60)14-55(23,5)25(24)9-10-54(26,34)4)74-50-44(70)40(66)45(32(17-59)77-50)79-53-47(81-51-42(68)38(64)36(62)30(15-57)75-51)46(37(63)31(16-58)76-53)80-49-35(61)21(2)33(19-72-4 1196.58 BXGC0053601 Senkirkine C19H27NO6 HPDHKHMHQGCNPE-PYWIAZMFSA-N C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15?,19-/m1/s1 (4E,6R,7R,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione 365.18 6433332 BXGC0053602 Salvianolic acid B C36H32O16 YLSNESYAOIRZEA-XBXARRHUSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1cc(O)cc2c1C(C(OC(C(=O)O)Cc1ccc(c(c1)O)O)O)C(O2)c1ccc(c(c1)O)O InChI=1S/C36H32O16/c37-20-13-18(4-8-30(44)50-28(34(45)46)11-16-1-5-21(38)24(41)9-16)31-27(15-20)51-33(19-3-7-23(40)26(43)14-19)32(31)36(49)52-29(35(47)48)12-17-2-6-22(39)25(42)10-17/h1-10,13-15,28-29,32-33,36-43,49H,11-12H2,(H,45,46)(H,47,48)/b8-4+ 2-[[4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-3-yl]-hydroxymethoxy]-3-(3,4-dihydroxyphenyl)propanoic acid 720.17 56677421 50414251 BXGC0053603 n.a C26H30O15 XOJWEJLMDBNZEF-KGBDVAHLSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C26H30O15/c27-7-17-20(32)23(35)25(40-17)37-8-18-21(33)22(34)24(36)26(41-18)38-10-4-13(30)19-14(31)6-15(39-16(19)5-10)9-1-2-11(28)12(29)3-9/h1-5,15,17-18,20-30,32-36H,6-8H2/t15-,17-,18+,20-,21+,22-,23+,24+,25+,26+/m0/s1 582.16 BXGC0053604 2-[(1R,4R)-4,8-dihydroxy-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]-8-hydroxy-naphthalene-1,4-dione C20H14O6 DPGMBELUGAWLHC-JEOXALJRSA-N O=C1C[C@H](c2c([C@H]1O)cccc2O)C1=CC(=O)c2c(C1=O)c(O)ccc2 InChI=1S/C20H14O6/c21-13-5-2-4-10-17(13)11(7-16(24)19(10)25)12-8-15(23)9-3-1-6-14(22)18(9)20(12)26/h1-6,8,11,19,21-22,25H,7H2/t11-,19+/m0/s1 2-[(1R,4R)-4,8-dihydroxy-3-oxo-2,4-dihydro-1H-naphthalen-1-yl]-8-hydroxynaphthalene-1,4-dione 350.08 10569834 BXGC0053605 n.a C28H48N2O2 NNCXWVUZKIDBPI-OJSNTQFBSA-N CC(=CC(=N[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](N(C)C)C)C)O)C InChI=1S/C28H48N2O2/c1-17(2)14-26(32)29-24-15-19-8-9-20-22-11-10-21(18(3)30(6)7)27(22,4)13-12-23(20)28(19,5)16-25(24)31/h14,18-25,31H,8-13,15-16H2,1-7H3,(H,29,32)/t18-,19-,20-,21+,22-,23-,24+,25-,27+,28-/m0/s1 444.37 BXGC0053606 Gitonin C50H82O22 BJNQXJIQCPPOHN-IHUGAGLBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-4 1034.53 44584313 CHEMBL505764 BXGC0053607 bacosine C30H48O3 CLOUCVRNYSHRCF-CHVGUTEKSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C InChI=1S/C30H48O3/c1-18(2)19-10-13-27(5)16-17-30(25(32)33)20(24(19)27)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1 (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid 456.36 71312547 BXGC0053608 Alpinumisoflavone C20H16O5 RQAMSFTXEFSBPK-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 336.1 5490139 50200542 CHEMBL238628 BXGC0053609 Pyriculariol C14H16O4 UPAHLPUINKDRNK-BZUCXLHXSA-N O=Cc1c(/C=C/C=C/[C@H]([C@@H](O)C)O)cccc1O InChI=1S/C14H16O4/c1-10(16)13(17)7-3-2-5-11-6-4-8-14(18)12(11)9-15/h2-10,13,16-18H,1H3/b5-2+,7-3+/t10-,13+/m0/s1 2-[(1E,3E,5R,6S)-5,6-dihydroxyhepta-1,3-dienyl]-6-hydroxybenzaldehyde 248.1 44191151 BXGC0053610 n.a C14H21NO ZKWQRKACMGTYMH-BXKDBHETSA-N Cc1ccc2c(n1)[C@@H](CC[C@H]2C)C(O)(C)C InChI=1S/C14H21NO/c1-9-5-8-12(14(3,4)16)13-11(9)7-6-10(2)15-13/h6-7,9,12,16H,5,8H2,1-4H3/t9-,12-/m1/s1 219.16 1274478 BXGC0053611 Ibotanolide B C23H26O11 OGOZNIDPPAXEHW-FOXCETOMSA-N OCCc1ccc(c(c1)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C23H26O11/c24-8-7-13-2-5-17(16(27)10-13)33-23-22(31)21(30)20(29)18(34-23)11-32-19(28)6-3-12-1-4-14(25)15(26)9-12/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 478.15 6442827 BXGC0053612 Methyl ethyl cyclopentene C8H14 MMYZGQDXYZNAQW-UHFFFAOYSA-N CCC1=C(C)CCC1 InChI=1S/C8H14/c1-3-8-6-4-5-7(8)2/h3-6H2,1-2H3 1-ethyl-2-methylcyclopentene 110.11 88243 BXGC0053613 Mezzettiaside 10 C30H52O12 PMGCKUQOPBVFGF-VCWYJWSKSA-N CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)OC(=O)C)OC(=O)CCCCC InChI=1S/C30H52O12/c1-7-9-11-12-13-15-17-36-29-24(35)27(26(19(4)37-29)41-22(33)16-14-10-8-2)42-30-28(40-21(6)32)23(34)25(18(3)38-30)39-20(5)31/h18-19,23-30,34-35H,7-17H2,1-6H3/t18-,19-,23+,24+,25-,26-,27-,28+,29+,30-/m0/s1 [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate 604.35 10627463 CHEMBL450967 BXGC0053614 Confusameline C12H9NO3 AZJIOEVMDIMLQX-UHFFFAOYSA-N COc1c2ccc(cc2nc2c1cco2)O InChI=1S/C12H9NO3/c1-15-11-8-3-2-7(14)6-10(8)13-12-9(11)4-5-16-12/h2-6,14H,1H3 215.06 135438120 CHEMBL503574 BXGC0053615 Fallacinal C16H10O6 MCPKJGRRWINKOH-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C=O InChI=1S/C16H10O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-6,18-19H,1H3 4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde 298.05 15559229 BXGC0053616 n.a C12H18O SSDLCRAPQKJETK-OANVXVOSSA-N CC(=O)/C=C(/[C@@H]1CCC(=CC1)C)\C InChI=1S/C12H18O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4,8,12H,5-7H2,1-3H3/b10-8+/t12-/m0/s1 178.14 133678137 BXGC0053617 n.a C23H28N2O4 JGZKIGWXPPFMRG-IDHHARJASA-N COC=C([C@@H]1C[C@H]2N(C[C@H]1C=C)CCc1c2[nH]c2c1c(OC)ccc2)C(=O)OC InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/t14-,16-,19-/m1/s1 396.2 BXGC0053618 n.a C30H48O NAJCQAAOHKVCES-GSFUUBGPSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C InChI=1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-24H,8,10-19H2,1-7H3/t21-,22-,23-,24+,27-,28+,29-,30+/m1/s1 424.37 BXGC0053619 Lochneridine C22H28N2O3 FWFVCPGMSYMZNL-UHFFFAOYSA-N COC(=O)C1=C2Nc3c(C42C2CC1C(O)(CC)CN(C2)CCC4)cccc3 InChI=1S/C22H28N2O3/c1-3-21(26)13-24-10-6-9-22-14(12-24)11-16(21)18(20(25)27-2)19(22)23-17-8-5-4-7-15(17)22/h4-5,7-8,14,16,23,26H,3,6,9-13H2,1-2H3 368.21 5319061 BXGC0053620 n.a C32H31NO13 NCMKXUVBVTVSTE-SZTUNKENSA-N O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)Oc1cccc2c1c1oc(=O)c3c4c1c(c2=O)c(N)c(=O)c4ccc3C InChI=1S/C32H31NO13/c1-9-7-8-13-17-15(9)30(41)45-28-16-12(23(36)19(18(17)28)20(33)24(13)37)5-4-6-14(16)44-32-29(26(39)22(35)11(3)43-32)46-31-27(40)25(38)21(34)10(2)42-31/h4-8,10-11,21-22,25-27,29,31-32,34-35,38-40H,33H2,1-3H3/t10-,11-,21+,22+,25+,26+,27-, 637.18 BXGC0053621 n.a C21H22O6 PDKHNRSRVURSHL-OAHLLOKOSA-N COc1cc2OC[C@@H](C(=O)c2c(c1CC=C(C)C)O)c1ccc(cc1O)O InChI=1S/C21H22O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-9,15,22-24H,6,10H2,1-3H3/t15-/m1/s1 370.14 BXGC0053622 Epimedoside C C26H28O11 FJSOHLNMRNSYFR-WDILGKRFSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O InChI=1S/C26H28O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21,23,26-30,32-34H,8,10H2,1-2H3/t17?,19-,21+,23?,26-/m1/s1 3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 516.16 44258783 BXGC0053623 apiin C26H28O14 NTDLXWMIWOECHG-UUDNPFACSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@](C1O)(O)CO InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18?,20-,21+,22?,23?,24-,25+,26+/m1/s1 7-[(2S,4S,5S)-3-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 564.15 44257793 BXGC0053624 Scopolamine C17H21NO4 STECJAGHUSJQJN-YOHVKPHQSA-N OCC(c1ccccc1)C(=O)OC1CC2N(C(C1)[C@H]1[C@@H]2O1)C InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13?,14?,15-,16+ 303.15 6432494 BXGC0053625 Hedychilactone C C20H28O4 LAIHLMZBILKPIA-UGXIPXOPSA-N O[C@@H]1C(=C)C(C/C=C/2\CCOC2=O)[C@]2([C@@H](C1=O)C(C)(C)CCC2)C InChI=1S/C20H28O4/c1-12-14(7-6-13-8-11-24-18(13)23)20(4)10-5-9-19(2,3)17(20)16(22)15(12)21/h6,14-15,17,21H,1,5,7-11H2,2-4H3/b13-6+/t14?,15-,17+,20+/m1/s1 (3E)-3-[2-[(3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one 332.2 102463324 BXGC0053626 n.a C27H26O7 CMIPGPXJTWZURY-ZBLYBZFDSA-N COc1cc(O)cc2c1c1cc3c(cc1CC2)OC[C@@H]([C@H]3OC(=O)C)c1ccc(c(c1)OC)O InChI=1S/C27H26O7/c1-14(28)34-27-20-12-19-15(4-5-17-8-18(29)11-25(32-3)26(17)19)9-23(20)33-13-21(27)16-6-7-22(30)24(10-16)31-2/h6-12,21,27,29-30H,4-5,13H2,1-3H3/t21-,27+/m1/s1 462.17 BXGC0053627 Trogoxazonane C9H19NO3 HJNPVCRVPGAGPT-UHFFFAOYSA-N CCCCN1COCCOCCO1 InChI=1S/C9H19NO3/c1-2-3-4-10-9-12-6-5-11-7-8-13-10/h2-9H2,1H3 2-butyl-1,4,7,2-trioxazonane 189.14 23727687 BXGC0053628 Lespecyrtin E5 C26H28O4 UGKOYAUMAZQEFW-CPJSRVTESA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C)COc1c3cc2C=CC(Oc2c1)(C)C)C InChI=1S/C26H28O4/c1-14(2)6-7-17-23(27)15(3)10-18-20-13-28-22-12-21-16(8-9-26(4,5)30-21)11-19(22)25(20)29-24(17)18/h6,8-12,20,25,27H,7,13H2,1-5H3/t20-,25-/m0/s1 404.2 25208432 CHEMBL560771 BXGC0053629 Esatenolol C14H22N2O3 METKIMKYRPQLGS-LBPRGKRZSA-N O[C@H](COc1ccc(cc1)CC(=N)O)CNC(C)C InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide 266.16 175540 CHEMBL343633 BXGC0053630 n.a C62H100O34 MOAZHPQQZCXZHS-WLRGLMHWSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](O)[C@H]([C@@H]([C@@H]2O)O)OO[C@@H]2OC[C@H]([C@H]([C@@H]2O)OO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)O)O)C)C)[C@H]([C@@H]([C@H InChI=1S/C62H100O34/c1-57(2)14-15-62(56(81)90-53-41(76)38(73)48(49(80)89-53)93-95-52-43(78)46(27(67)22-84-52)92-96-55-40(75)37(72)35(70)28(18-63)86-55)24(16-57)23-8-9-31-59(5)12-11-33(58(3,4)30(59)10-13-60(31,6)61(23,7)17-32(62)68)87-54-44(79)47(36(71)29( 1388.61 BXGC0053631 n.a C15H20O3 UYVZYGGRZXBGRY-IJSGKQKWSA-N C[C@H]1CC[C@H]2[C@@]3([C@]1(C)[C@H](O)c1c(C3)occ1C)O2 InChI=1S/C15H20O3/c1-8-7-17-10-6-15-11(18-15)5-4-9(2)14(15,3)13(16)12(8)10/h7,9,11,13,16H,4-6H2,1-3H3/t9-,11-,13+,14-,15-/m0/s1 248.14 44445651 CHEMBL400342 BXGC0053632 Psilostachyin C15H20O5 IRPFOXRBPHCCTG-QVQQXUQPSA-N O=C1CC[C@@]2(O1)[C@@H](C)CCC1C([C@]2(C)O)OC(=O)C1=C InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10?,12?,14-,15+/m0/s1 (6S,7R,8S)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione 280.13 9795694 BXGC0053633 stenophylline A C37H55NO10 NQQDXUQABFCHGS-HQSXMINWSA-N C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@H]2C)[C@@H](O)[C@@](C2[C@H]1CC13[C@H]2[C@H](O)CC2[C@]3(C)CC[C@@]([C@]2(O1)O)(O)C/C=C(\C(=O)O)/C)(O)C/C=C(\C(=O)O)/C InChI=1S/C37H55NO10/c1-18-6-7-24-21(4)27-23(17-38(24)16-18)22-15-36-29(28(22)35(46,30(27)40)11-9-20(3)32(43)44)25(39)14-26-33(36,5)12-13-34(45,37(26,47)48-36)10-8-19(2)31(41)42/h8-9,18,21-30,39-40,45-47H,6-7,10-17H2,1-5H3,(H,41,42)(H,43,44)/b19-8-,20-9-/t 673.38 6441162 BXGC0053634 Bruceine D C20H26O9 JBDMZGKDLMGOFR-DFEKUIMESA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@H](O)[C@@H]([C@@]3(OC4)C)O)O)O)C)O InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1 410.16 122784 CHEMBL477693 BXGC0053635 Kadsuracoccinic Acid A C30H44O4 QOIBKZDJHBYYMX-AVNVPESYSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@H]2C1=CC[C@]1([C@@]2(C)CC/C/1=C(/CC/C=C(\C(=O)O)/C)\C)C)C(=C)C InChI=1S/C30H44O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,22,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-,23-20-/t22-,25+,28-,29+,30-/m0/s1 (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid 468.32 24850148 CHEMBL515069 BXGC0053636 n.a C35H54O7 ZEKSGJIGZCPSAN-AZLWXCBASA-N C[C@@H](CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)/C(=C/CCC1=CC[C@H](C[C@H]1O)C(=C)C)/C)CCCC1=CC[C@@H](CC1)C(=C)C InChI=1S/C35H54O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29-33,35-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27+,29-,30-,31-,32+,33-,35-/m1/s 586.39 BXGC0053637 escin IVd C55H86O24 OBXUDMQHAYRBBM-OXPBSUTMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)/C(=C\C)/C)O)COC(=O)C)O)C)C)[C@@H]([C@H]([ InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)50(4,5)17-26-25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(60)55(26,44)22-72-24(3)59)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(6 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hyd 1130.55 6476035 CHEMBL448282 BXGC0053638 n.a C20H32O TUJQVRFWMWRMIO-UHBLESBASA-N OC[C@]1(C)CCC[C@@]2([C@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16+,17+,18+,19-,20-/m1/s1 288.25 21593617 BXGC0053639 sanguiin H 6 C82H54O52 FFZOOOCGCNFHAQ-GWOIDVGPSA-N Oc1cc(cc(c1O)Oc1c(O)c(O)c(c2c1C(=O)O[C@@H]1[C@@H](COC(=O)c3c2c(O)c(c(c3)O)O)O[C@@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43 1870.16 16130897 50250999 CHEMBL508647 BXGC0053640 n.a C26H34O8 RQOVAFJGOFWORN-ZBFOBDHASA-N CC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@H]1[C@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C InChI=1S/C26H34O8/c1-14(27)34-16-6-9-23(2)20-18(7-10-25(23,31)12-16)26(32)11-8-17(15-4-5-19(28)33-13-15)24(26,3)22(30)21(20)29/h4-5,13,16-18,20-21,29,31-32H,6-12H2,1-3H3/t16-,17+,18-,20-,21-,23+,24-,25-,26-/m0/s1 474.23 BXGC0053641 Nagilactone A C19H24O6 IPVNWFZBGGPURL-FJTBFBIQSA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)CC[C@]3(C1[C@@H]([C@@H]2O)OC3=O)C InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10-,13-,15-,16?,18+,19+/m1/s1 348.16 12004531 CHEMBL1381439 BXGC0053642 methyl salicylate C8H8O3 OSWPMRLSEDHDFF-BJUDXGSMSA-N [11CH3]OC(=O)c1ccccc1O InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3/i1-1 methyl 2-hydroxybenzoate 152.05 11378589 BXGC0053643 reissantin D C24H32O8 CMSNKLSCKFKAGB-HPYSGJSDSA-N CC(=O)O[C@H]1CC[C@]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@@H](O)[C@H]([C@H]3O)C(O2)(C)C)(C)O InChI=1S/C24H32O8/c1-13(25)30-15-11-12-22(4,29)24-18(27)16(21(2,3)32-24)17(26)19(23(15,24)5)31-20(28)14-9-7-6-8-10-14/h6-10,15-19,26-27,29H,11-12H2,1-5H3/t15-,16+,17-,18+,19-,22-,23-,24-/m0/s1 448.21 10343634 CHEMBL467200 BXGC0053644 9-Hexylheptadecane C23H48 ZUSMXUXZJCOSPV-UHFFFAOYSA-N CCCCCCCCC(CCCCCCCC)CCCCCC InChI=1S/C23H48/c1-4-7-10-13-15-18-21-23(20-17-12-9-6-3)22-19-16-14-11-8-5-2/h23H,4-22H2,1-3H3 9-hexylheptadecane 324.38 296566 BXGC0053645 n.a C24H34O11 RFSLPOAJKCLJFP-LXKJXWLBSA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)[C@H](O)[C@]1(O)[C@@]3([C@H]([C@H]2O)C[C@@H]([C@@]1(C)OC3)O)C)OC(=O)C InChI=1S/C24H34O11/c1-10(25)34-14-7-15-23(9-32-15,35-11(2)26)17-16(28)12-6-13(27)22(5)24(31,20(12,3)8-33-22)19(30)18(29)21(14,17)4/h12-17,19,27-28,30-31H,6-9H2,1-5H3/t12-,13-,14-,15+,16+,17-,19-,20-,21+,22+,23-,24-/m0/s1 498.21 BXGC0053646 n.a C17H22O2 BLWLBVOWKLVDOD-SUMWQHHRSA-N CC(=O)OCc1ccc(cc1)[C@]1(C)CCC(=C)[C@@H]1C InChI=1S/C17H22O2/c1-12-9-10-17(4,13(12)2)16-7-5-15(6-8-16)11-19-14(3)18/h5-8,13H,1,9-11H2,2-4H3/t13-,17+/m0/s1 [4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]phenyl]methyl acetate 258.16 23426956 BXGC0053647 2-Hexadecanol C16H34O FVDRFBGMOWJEOR-UHFFFAOYSA-N CCCCCCCCCCCCCCC(O)C InChI=1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3 hexadecan-2-ol 242.26 85779 CHEMBL446956 BXGC0053648 Naringenin-7-O-glucuronide C21H20O11 BDCRTIDKZGEVEN-YKCLCNASSA-N OC(=O)[C@H]1OC(Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21?/m0/s1 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid 448.1 86280366 BXGC0053649 Artesunate C19H28O8 FIHJKUPKCHIPAT-WNZKYHKJSA-N OC(=O)CCC(=O)OC1OC2OC3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16?,17?,18?,19?/m1/s1 384.18 60196289 BXGC0053650 Nagilactone C C19H22O7 DGNOPGIIPQKNHD-NVTSATAASA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H]3OC3[C@H]([C@@]3([C@H]1[C@H]([C@@H]2O)OC3=O)C)O InChI=1S/C19H22O7/c1-6(2)11-9-7(5-8(20)24-11)18(3)14-12(10(9)21)26-17(23)19(14,4)15(22)13-16(18)25-13/h5-6,10,12-16,21-22H,1-4H3/t10-,12+,13?,14+,15-,16+,18-,19+/m1/s1 362.14 6713066 BXGC0053651 artemisinine C15H22O5 BLUAFEHZUWYNDE-UCMWLNPBSA-N O=C1OC2O[C@]3(C)CCC4[C@@]2(C([C@@H]1C)CC[C@@H]4C)OO3 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11?,13?,14-,15-/m0/s1 282.15 91746672 BXGC0053652 Brevipolide J C22H24O8 BDIGJZNTLJAZGG-YVGDPVPUSA-N COc1ccc(cc1O)/C=C/C(=O)O[C@H](C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]1CC=CC(=O)O1)O)C InChI=1S/C22H24O8/c1-12(29-20(25)9-7-13-6-8-17(28-2)16(23)10-13)21(26)14-11-15(14)22(27)18-4-3-5-19(24)30-18/h3,5-10,12,14-15,18,22-23,27H,4,11H2,1-2H3/b9-7+/t12-,14-,15-,18+,22-/m0/s1 [(2S)-1-[(1S,2S)-2-[(S)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 416.15 71521916 CHEMBL2337107 BXGC0053653 Proto-desgalactotigonin C56H94O28 FJLUJBDSFBGOPL-CJGCKEBXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O) InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)7 1214.59 76319738 CHEMBL2271376 BXGC0053654 Calyxin I C42H38O9 UJEBJUQQVRWYAG-SOFNOPICSA-N COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(cc1)O)O[C@H]([C@H]1[C@H]2C[C@H](CCc2ccc(cc2)O)O[C@@H]1c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-, (E)-1-[(2S,4S,4aS,5R,10bR)-10-hydroxy-4,5-bis(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 686.25 10327269 CHEMBL455049 BXGC0053655 tucumanin C37H68O7 FTTBSOBXDJECAA-MHSYTVPOSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCC[C@@H]1C(=O)O[C@H]([C@@H]1O)C)O)O InChI=1S/C37H68O7/c1-3-4-5-6-7-13-16-19-22-30(38)32-24-26-34(43-32)35-27-25-33(44-35)31(39)23-20-17-14-11-9-8-10-12-15-18-21-29-36(40)28(2)42-37(29)41/h28-36,38-40H,3-27H2,1-2H3/t28-,29-,30+,31+,32+,33+,34+,35+,36-/m0/s1 (3S,4R,5S)-4-hydroxy-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one 624.5 102145741 BXGC0053656 n.a C17H24O4 CXZIQFLLAXJLDS-GDZWHEEPSA-N CC(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O InChI=1S/C17H24O4/c1-9-8-20-14-7-12-5-6-13(19)10(2)17(12,4)16(15(9)14)21-11(3)18/h8,10,12-13,16,19H,5-7H2,1-4H3/t10-,12+,13-,16+,17+/m0/s1 292.17 BXGC0053657 Exaltoin C15H28O2 UCPNHIPCCLLQGA-UHFFFAOYSA-N OC1CCCCCCCCCCCCCC1=O InChI=1S/C15H28O2/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(14)17/h14,16H,1-13H2 2-hydroxycyclopentadecan-1-one 240.21 543400 BXGC0053658 n.a C27H26O11 MHFFMNJSTPVFLD-ULGZCJNSSA-N CO[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 InChI=1S/C27H26O11/c1-31-17-7-13-14(8-18(17)32-2)25(38-27-24(29)23(28)20(33-3)10-35-27)15-9-34-26(30)22(15)21(13)12-4-5-16-19(6-12)37-11-36-16/h4-8,20,23-24,27-29H,9-11H2,1-3H3/t20-,23+,24-,27+/m1/s1 526.15 BXGC0053659 Sculponeatin A C20H24O6 VITOUEAQSWAQLD-ZIFJAMSESA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]3[C@@H]2[C@](CC1)(C)CO3)O InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12+,13-,14-,16+,18+,19+,20+/m1/s1 360.16 15922655 CHEMBL1079531 BXGC0053660 n.a C33H56O10 CIJANMYJPLYQOK-NIWGRBALSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)C[C@@H]([C@H](C4)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C33H56O10/c1-16(15-41-30-29(39)28(38)27(37)25(14-34)42-30)7-10-33(40)17(2)26-24(43-33)12-21-19-6-5-18-11-22(35)23(36)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-40H,5-15H2,1-4H3/t16-,17-,18+,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,3 612.39 BXGC0053661 n.a C32H52O5 LOMTYKPMRTVCDA-HMFQNBGVSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@@]1(C)C[C@H]([C@@]1([C@H]3CC(C)(C)CC1)[C@H](O2)O)O)C)C InChI=1S/C32H52O5/c1-19(33)36-24-11-12-28(6)20(27(24,4)5)9-13-29(7)21(28)10-14-32-22-17-26(2,3)15-16-31(22,25(35)37-32)23(34)18-30(29,32)8/h20-25,34-35H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25-,28-,29+,30-,31+,32-/m0/s1 516.38 BXGC0053662 Methacrylic acid (1S,5S,6R,10S,11S)-1-hydroxy-3,7,12-trismethylene-8-oxo-9,14-dioxatricyclo[9.2.1.06,10]tetradecane-5-yl ester C19H22O6 KDFUKFZXLJXCPI-SPCJURDBSA-N C=C1C[C@H](OC(=O)C(=C)C)[C@@H]2[C@@H]([C@H]3O[C@](C1)(O)CC3=C)OC(=O)C2=C InChI=1S/C19H22O6/c1-9(2)17(20)23-13-6-10(3)7-19(22)8-11(4)15(25-19)16-14(13)12(5)18(21)24-16/h13-16,22H,1,3-8H2,2H3/t13-,14+,15-,16-,19-/m0/s1 346.14 9902796 BXGC0053663 Catechin-[5,6-E]-4Beta-(3,4-Dihydroxyphenyl)Dihydro-2(3H)-Pyranone C24H20O9 AKZBEMDOKOHIFM-BIGSBDRZSA-N O=C1C[C@@H](c2ccc(c(c2)O)O)c2c(O1)c1C[C@H](O)[C@H](Oc1cc2O)c1ccc(c(c1)O)O InChI=1S/C24H20O9/c25-14-3-1-10(5-16(14)27)12-8-21(31)33-24-13-7-19(30)23(11-2-4-15(26)17(28)6-11)32-20(13)9-18(29)22(12)24/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23+/m0/s1 (4S,8R,9S)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one 452.11 71661208 CHEMBL2316619 BXGC0053664 Tenuifoliose C C58H72O33 XMMMLJQGSLEDQU-MBHGTFPCSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C InChI=1S/C58H72O33/c1-25(63)79-23-36-41(70)49(86-54-45(74)43(72)39(68)32(19-59)81-54)47(76)56(84-36)87-50-48(85-38(67)17-12-27-10-15-30(65)31(18-27)78-2)35(22-62)83-57(51(50)88-55-46(75)44(73)40(69)33(20-60)82-55)91-58(24-80-37(66)16-11-26-8-13-29(64)14-9 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5 1296.4 6326140 BXGC0053665 Typhasterol C28H48O4 SBSXXCCMIWEPEE-SELDZKRUSA-N O[C@@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 448.36 13475120 BXGC0053666 Obtusol(triterpene) C30H50O2 MJYXNLJVQSSJFM-SSRSPWJUSA-N OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)[C@@H](CC3)C)C InChI=1S/C30H50O2/c1-19-10-13-27(5)16-17-30(18-31)21(25(27)20(19)2)8-9-23-28(6)14-12-24(32)26(3,4)22(28)11-15-29(23,30)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30+/m1/s1 (3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 442.38 15895316 BXGC0053667 n.a C39H50O20 SVXJDTNFJXKATR-LINGPWOUSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-31(50)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)35(33(57-34(18)23)16-6-8-17(52-4)9-7-16)58-39-36(30(49)24(43)15(3)53-39)59-38-32(51)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,36-45,47-51H,10,12-1 838.29 BXGC0053668 n.a C42H64O15 BCNKILSUUHWRTG-PZJZCRRLSA-N O[C@@H]1[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@H]2CC=C2[C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51 808.42 BXGC0053669 Pseudolaric Acid A C22H28O6 GOHMRMDXUXWCDQ-MPVZDDSSSA-N CC1=CC[C@@]23[C@@](CC1)(OC(=O)C)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1 388.19 6436278 CHEMBL222473 BXGC0053670 methane CH4 VNWKTOKETHGBQD-UHFFFAOYSA-N C InChI=1S/CH4/h1H4 methane 16.03 297 74C CHEMBL17564 BXGC0053671 Dorsmanin H C25H28O7 AZJHCBAWHISFNV-ZYZRXSCRSA-N CC(=CCc1c(O)c(CC(C(=C)C)O)c2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)C InChI=1S/C25H28O7/c1-12(2)5-7-15-23(30)16(10-18(27)13(3)4)25-22(24(15)31)20(29)11-21(32-25)14-6-8-17(26)19(28)9-14/h5-6,8-9,18,21,26-28,30-31H,3,7,10-11H2,1-2,4H3/t18?,21-/m0/s1 (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 440.18 42607995 BXGC0053672 ABRUSOSIDE C C42H64O15 NISBQKZXGCOUOU-UNEPLQKGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C42H64O15/c1-19-6-7-22(53-34(19)50)20(2)21-10-12-39(4)25-8-9-26-40(5,37(51)52)27(11-13-41(26)18-42(25,41)15-14-38(21,39)3)56-36-33(31(48)29(46)24(17-44)55-36)57-35-32(49)30(47)28(45)23(16-43)54-35/h6,20-33,35-36,43-49H,7-18H2,1-5H3,(H,51,52)/t20- 808.42 14488060 CHEMBL503532 BXGC0053673 n.a C21H20O8 AGAANQSMHDUWGU-CRPGXEFLSA-N COc1cc(cc2c1OCO2)[C@H]([C@@H]1COC(=O)[C@H]1C)c1cc(O)c2c(c1)OCO2 InChI=1S/C21H20O8/c1-10-13(7-25-21(10)23)18(11-3-14(22)19-16(5-11)26-8-28-19)12-4-15(24-2)20-17(6-12)27-9-29-20/h3-6,10,13,18,22H,7-9H2,1-2H3/t10-,13+,18+/m0/s1 400.12 BXGC0053674 Guajavarin C20H18O11 PZZRDJXEMZMZFD-JNEVDQRJSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20+/m0/s1 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 434.08 5317847 BXGC0053675 Fawcettiine C18H29NO3 DQWOXVBLNUYKHM-SPYVFJBBSA-N CC(=O)O[C@@H]1CC2C(O)C(CC34C1CCCN4CCCC23)C InChI=1S/C18H29NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h11,13-17,21H,3-10H2,1-2H3/t11?,13?,14?,15?,16-,17?,18?/m1/s1 307.21 5317325 BXGC0053676 valine C5H11NO2 KZSNJWFQEVHDMF-XFILSWFESA-N CC(C([2H])([2H])[2H])[C@@H](C(=O)O)[15NH2] InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1D3,6+1/t3?,4- (2S)-2-azanyl-4,4,4-trideuterio-3-methylbutanoic acid 117.08 11829420 BXGC0053677 ZEDOAROLIDE A C15H20O6 FYIUFPCMCZWNKH-OJVJDFQCSA-N O=C1O[C@@]2(C(=C1C)C[C@H]1[C@]3([C@]([C@@H]2O)(C)O3)CC[C@]1(C)O)O InChI=1S/C15H20O6/c1-7-8-6-9-12(2,18)4-5-14(9)13(3,21-14)11(17)15(8,19)20-10(7)16/h9,11,17-19H,4-6H2,1-3H3/t9-,11+,12+,13-,14+,15-/m1/s1 296.13 15489108 CHEMBL2386519 BXGC0053678 n.a C4H8OS2 FCQZRAVPZFRUNA-SDLBARTOSA-N C/C=C/S[S@](=O)C InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3+/t7-/m0/s1 136 BXGC0053679 marmesin C14H14O4 FWYSBEAFFPBAQU-LBPRGKRZSA-N O=c1ccc2c(o1)cc1c(c2)C[C@H](O1)C(O)(C)C InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m0/s1 (2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one 246.09 334704 50250917 CHEMBL442813 BXGC0053680 n.a C43H46O20 YHQFVWGSNAWSJL-WWEJWWLMSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@]([C@H]([C@@H]2O)OC(=O)/C=C/c2ccc(cc2)O)(COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)ccc1O InChI=1S/C43H46O20/c1-23(44)57-20-32-37(51)39(53)40(54)42(60-32)63-43(22-59-35(49)16-10-26-7-14-29(47)31(19-26)56-3)41(61-36(50)17-8-24-4-11-27(45)12-5-24)38(52)33(62-43)21-58-34(48)15-9-25-6-13-28(46)30(18-25)55-2/h4-19,32-33,37-42,45-47,51-54H,20-22H2,1 [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 882.26 11593148 BXGC0053681 Epipachysamine B C29H45N3O LMILOBNADVQQTH-QECVUFATSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N=C(c1cccnc1)O)C)C InChI=1S/C29H45N3O/c1-19(32(4)5)24-10-11-25-23-9-8-21-17-22(31-27(33)20-7-6-16-30-18-20)12-14-28(21,2)26(23)13-15-29(24,25)3/h6-7,16,18-19,21-26H,8-15,17H2,1-5H3,(H,31,33)/t19-,21-,22-,23-,24+,25-,26-,28-,29+/m0/s1 N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide 451.36 70688998 CHEMBL2087209 BXGC0053682 7-Hydroxycadalenal C15H16O2 CHHSYJHKOZHOAY-UHFFFAOYSA-N O=Cc1cc2c(ccc(c2cc1O)C)C(C)C InChI=1S/C15H16O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h4-9,17H,1-3H3 3-hydroxy-5-methyl-8-propan-2-ylnaphthalene-2-carbaldehyde 228.12 271125 BXGC0053683 ACMC-20m2oi C10H14O GNLLTRIMWRZWBF-UHFFFAOYSA-N CC=C(C=CC=C(C)C)C=O InChI=1S/C10H14O/c1-4-10(8-11)7-5-6-9(2)3/h4-8H,1-3H3 2-ethylidene-6-methylhepta-3,5-dienal 150.1 572127 BXGC0053684 Cylindrocyclophane C4 C36H52Cl4O5 WKPXZZKUCLAECJ-KFCUGCEISA-N ClC(CCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H](Cc2cc(c1c(O)c2)O)C)CCCC(Cl)Cl)Cl InChI=1S/C36H52Cl4O5/c1-22-9-3-5-11-26(14-8-16-33(39)40)35-30(43)20-27(21-31(35)44)36(45)23(2)10-4-6-12-25(13-7-15-32(37)38)34-28(41)18-24(17-22)19-29(34)42/h18-23,25-26,32-33,36,41-45H,3-17H2,1-2H3/t22-,23-,25+,26+,36+/m0/s1 704.26 46939424 CHEMBL1224862 BXGC0053685 Casuarictin C41H28O26 SWRFKGRMQVLMKA-MCUYVTBYSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H 936.09 5315734 BXGC0053686 isochlorogenic acid C16H18O9 CWVRJTMFETXNAD-HLSYRSCKSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14+,16+/m1/s1 (1S,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid 354.1 73081 BXGC0053687 ptaquiloside Z C21H32O8 JFNHZWHKRGPMBT-BSPVHXKKSA-N OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@@]([C@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H32O8/c1-10-7-21(29-17-14(25)13(24)12(23)11(8-22)28-17)9-18(2,3)16(26)15(21)19(4,27)20(10)5-6-20/h7,11-15,17,22-25,27H,5-6,8-9H2,1-4H3/t11-,12-,13+,14-,15-,17+,19+,21+/m1/s1 (3aR,7S,7aR)-7-hydroxy-2,2,5,7-tetramethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydroindene-6,1'-cyclopropane]-1-one 412.21 101242525 BXGC0053688 curcuphenol C15H22O BTXSROVNGICYFE-CYBMUJFWSA-N CC(=CCC[C@H](c1ccc(cc1O)C)C)C InChI=1S/C15H22O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,8-10,13,16H,5,7H2,1-4H3/t13-/m1/s1 5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]phenol 218.17 360253 BXGC0053689 n.a C45H72O17 FYCJCVBJGPSOAX-JRKGWYQISA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)OC[C@@H]([C@H](C3)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C45H72O17/c1-18-17-55-45(15-27(18)47)19(2)30-28(62-45)14-26-24-8-7-22-13-23(9-11-43(22,5)25(24)10-12-44(26,30)6)58-42-39(61-41-37(54)35(52)32(49)21(4)57-41)38(33(50)29(16-46)59-42)60-40-36(53)34(51)31(48)20(3)56-40/h7,18-21,23-42,46-54H,8-17H2,1- 884.48 BXGC0053690 beta-thujone C10H16O USMNOWBWPHYOEA-VWHDNNRLSA-N O=C1C[C@]2([C@@H](C1C)C2)C(C)C InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7?,8-,10+/m1/s1 (1S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one 152.12 10931629 CHEMBL3277899 BXGC0053691 (6R)-dehydrovomifoliol C13H18O3 JJRYPZMXNLLZFH-GFUIURDCSA-N CC(=O)/C=C/[C@]1(O)C(=CC(=O)CC1(C)C)C InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1 (4R)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one 222.13 688494 BXGC0053692 Orientin-2''-O-p-trans-coumarate C30H26O13 XIKYOEXOYRWIOU-HJBGGDBQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O InChI=1S/C30H26O13/c31-12-22-26(39)27(40)30(43-23(38)8-3-13-1-5-15(32)6-2-13)29(42-22)25-19(36)10-18(35)24-20(37)11-21(41-28(24)25)14-4-7-16(33)17(34)9-14/h1-11,22,26-27,29-36,39-40H,12H2/b8-3+/t22-,26-,27+,29+,30-/m1/s1 [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 594.14 102004864 BXGC0053693 n.a C18H32O16 OWEGMIWEEQEYGQ-VJCRMPGHSA-N OC[C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)O InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m1/s1 504.17 BXGC0053694 Methyl 3Beta-Acetoxylup-20(29)-En-28-Oate C33H52O4 FBSVHROTXUJUHS-ODLWIBRJSA-N COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C(=C)C InChI=1S/C33H52O4/c1-20(2)22-12-17-33(28(35)36-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(37-21(3)34)29(4,5)24(30)13-16-32(25,31)8/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,30-,31+,32+,33-/m0/s1 methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate 512.39 6451984 CHEMBL508907 BXGC0053695 petasin C19H26O3S OHANKWLYFDFHOJ-RFTFGCRPSA-N CS/C=C\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C InChI=1S/C19H26O3S/c1-12(2)15-11-19(4)13(3)17(22-18(21)8-9-23-5)7-6-14(19)10-16(15)20/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8-/t13-,15-,17+,19+/m0/s1 [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate 334.16 16219858 BXGC0053696 leucrose C12H22O11 DXALOGXSFLZLLN-WTZPKTTFSA-N OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2/t5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 (3S,4S,5R)-1,3,4,6-tetrahydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one 342.12 165577 BXGC0053697 Isolimonene C10H16 TWCNAXRPQBLSNO-UWVGGRQHSA-N C[C@@H]1CC[C@H](C=C1)C(=C)C InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1 (3R,6R)-3-methyl-6-prop-1-en-2-ylcyclohexene 136.13 78790 BXGC0053698 n.a C32H50O3 RVSZZPCRCJYAEU-IBVIPCGLSA-N O=C[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)C)C InChI=1S/C32H50O3/c1-20-11-16-32(19-33)18-17-30(7)23(27(32)21(20)2)9-10-25-29(6)14-13-26(35-22(3)34)28(4,5)24(29)12-15-31(25,30)8/h9,19-21,24-27H,10-18H2,1-8H3/t20-,21+,24+,25-,26+,27+,29+,30-,31-,32-/m1/s1 [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate 482.38 22294572 BXGC0053699 chebulic acid C14H12O11 COZMWVAACFYLBI-XJEVXTIOSA-N OC(=O)C[C@@H]([C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)C(=O)O InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1 (2S)-2-[(3S,4S)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]butanedioic acid 356.04 71308174 CHEMBL4129076 BXGC0053700 n.a C51H80O22 QVBNKTJZIONJCZ-GSIVNDDYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)OC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C51H80O22/c1-22-33(59)35(61)37(63)42(67-22)71-40-39(69-24(3)56)29(68-23(2)55)19-66-44(40)73-45(65)51-14-13-46(4,5)15-26(51)25-9-10-30-47(6)16-27(57)41(72-43-38(64)36(62)34(60)28(18-52)70-43)50(20-53,21-54)31(47)11-12-48(30,7)49(25,8)17-32(51)58/h 1044.51 BXGC0053701 Formononetin 7-glucoside C22H22O9 GWOKWCRSUJQOMD-QMCAAQAGSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)16-9-15(24)14-7-6-13(8-17(14)30-16)29-22-21(27)20(26)19(25)18(10-23)31-22/h2-9,18-23,25-27H,10H2,1H3/t18-,19-,20+,21-,22-/m1/s1 2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 430.13 71541772 BXGC0053702 muricarpone A C20H24O6 KGQIYLSVVQCRJA-MRXNPFEDSA-N CO[C@@H](CC(=O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O InChI=1S/C20H24O6/c1-26-16(7-3-14-5-9-18(23)20(25)11-14)12-15(21)6-2-13-4-8-17(22)19(24)10-13/h4-5,8-11,16,22-25H,2-3,6-7,12H2,1H3/t16-/m1/s1 (5R)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one 360.16 11667643 CHEMBL1774772 BXGC0053703 Lutein C40H56O2 KBPHJBAIARWVSC-HZNSELMYSA-N C/C(=C/C=C/C=C(\C=C\C=C(/C=C/C1=C(C)C[C@@H](CC1(C)C)O)\C)/C)/C=C/C=C(\C=C\[C@H]1C(=CC(CC1(C)C)O)C)/C InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16-,31-19-,32-20-/t35?,36-,37-/m (1S)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(1R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 568.43 102514741 BXGC0053704 Schisantherin C30H32O9 UFCGDBKFOKKVAC-DNYDYUHISA-N COc1cc2c(c(c1OC)OC)c1c(cc3c(c1OC)OCO3)C[C@H]([C@@](C2OC(=O)c1ccccc1)(C)O)C InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28?,30-/m1/s1 536.2 101769189 BXGC0053705 Nonylphenol C15H24O SLULBVLEUPOSOI-UHFFFAOYSA-N CC(c1ccc(cc1)O)CC(CC(C)C)C InChI=1S/C15H24O/c1-11(2)9-12(3)10-13(4)14-5-7-15(16)8-6-14/h5-8,11-13,16H,9-10H2,1-4H3 4-(4,6-dimethylheptan-2-yl)phenol 220.18 6427088 BXGC0053706 (2,4-Dimethylphenyl)methanol C9H12O QUIMJTKRVOBTQN-UHFFFAOYSA-N OCc1ccc(cc1C)C InChI=1S/C9H12O/c1-7-3-4-9(6-10)8(2)5-7/h3-5,10H,6H2,1-2H3 (2,4-dimethylphenyl)methanol 136.09 27809 BXGC0053707 Germidine C34H53NO10 OPCXCFMPHIBOMS-ZUNZDKPLSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](O)C[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-28-26(38)25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,28)41)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28- 635.37 131879509 BXGC0053708 chlorophyll b C55H72N4O6.Mg MSLKMRUEVOYOOZ-IOBBVUIDSA-L COC(=O)C1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3[n-]c(=CC4=NC(=C(CC)C4=C[O-])C=C4N=C2C(=C4C)C1=O)c(c3C)C=C.[Mg+2] InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,1 906.51 136969248 BXGC0053709 Gomisin L1 C22H26O6 OGJPBGDUYKEQLA-NWDGAFQWSA-N COc1cc2C[C@H](C)[C@H](C)Cc3c(c2c(c1OC)O)c(OC)c1c(c3)OCO1 InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1 386.17 5317806 BXGC0053710 Xanthinin C17H22O5 DPSCQKGSAHTWSP-MQEKWNBNSA-N CC(=O)C[C@@H](C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16-/m0/s1 [(1S)-1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-oxobutyl] acetate 306.15 102004389 BXGC0053711 n.a C15H22O RYPZBJYEIAAUNP-WCDYYPSBSA-N OCC1=C[C@H]2[C@@H]1C[C@@H]2[C@]1(C)CCC(=C)[C@@H]1C InChI=1S/C15H22O/c1-9-4-5-15(3,10(9)2)14-7-12-11(8-16)6-13(12)14/h6,10,12-14,16H,1,4-5,7-8H2,2-3H3/t10-,12+,13-,14-,15+/m0/s1 218.17 BXGC0053712 n.a C21H30O3 YXWGCNUQLDPDJI-SHQCPXRQSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13C2=CC[C@](C3)(C(=C)C1)O)C InChI=1S/C21H30O3/c1-14-12-20-10-6-15-18(2,16(20)7-11-21(14,23)13-20)8-5-9-19(15,3)17(22)24-4/h7,15,23H,1,5-6,8-13H2,2-4H3/t15-,18+,19+,20+,21-/m0/s1 330.22 BXGC0053713 Bicyclo[4.1.0]-3-heptene, 2-isopropenyl-5-isopropyl-7,7-dimethyl- C15H24 NOSXMNCFISXUAE-UHFFFAOYSA-N CC(C1C=CC(C2C1C2(C)C)C(=C)C)C InChI=1S/C15H24/c1-9(2)11-7-8-12(10(3)4)14-13(11)15(14,5)6/h7-8,10-14H,1H2,2-6H3 7,7-dimethyl-2-propan-2-yl-5-prop-1-en-2-ylbicyclo[4.1.0]hept-3-ene 204.19 535349 BXGC0053714 nyasol C17H16O2 VEAUNWQYYMXIRB-XSHSDMCLSA-N C=C[C@H](c1ccc(cc1)O)/C=C\c1ccc(cc1)O InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m0/s1 4-[(1Z,3S)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol 252.12 5281830 BXGC0053715 n.a C52H84O22 INCDBMYQGSJPIF-HQDFJXRJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H](CO2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O InChI=1S/C52H84O22/c1-22(2)14-23-18-66-52-20-51(21-67-52)24(42(52)50(23,7)74-43-37(62)32(57)25(56)19-65-43)8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,51)6)71-46-41(73-44-38(63)34(59)27(16-54)69-44)40(35(60)28(17-55)70-46)72-45-39(64)36(61)33(58)26(15-5 1060.55 BXGC0053716 Diosgenin diglucoside C39H62O13 OBVNUYXMOLOYPW-GLVHLHEVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+, 738.42 101041010 BXGC0053717 Zygacine C29H45NO8 IGDRXLIXNAWBBF-IQRPALJASA-N C[C@H]1CCC2N(C1)C[C@@H]1C([C@]2(C)O)[C@@H](O)C(C2(C1CC13[C@H]2CC[C@H]2[C@]3(C)CC[C@@H]([C@@]2(O1)O)OC(=O)C)O)O InChI=1S/C29H45NO8/c1-14-5-8-20-26(4,34)22-16(13-30(20)12-14)17-11-27-19(28(17,35)24(33)23(22)32)7-6-18-25(27,3)10-9-21(37-15(2)31)29(18,36)38-27/h14,16-24,32-36H,5-13H2,1-4H3/t14-,16-,17?,18-,19+,20?,21-,22?,23+,24?,25-,26+,27?,28?,29+/m0/s1 535.31 5315452 BXGC0053718 jujuboside A C58H94O26 KVKRFLVYJLIZFD-USKROIRSSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H] InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)2 1206.6 102004533 BXGC0053719 .gamma.-Curcumene C15H22 VKUJZPYJXUSOEW-AATRIKPKSA-N CC(/C=C/CC(c1ccc(cc1)C)C)C InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h5-6,8-12,14H,7H2,1-4H3/b6-5+ 1-methyl-4-[(E)-6-methylhept-4-en-2-yl]benzene 202.17 5352479 BXGC0053720 n.a C11H16O3 DDVFHERXRGWVAP-RDDDGLTNSA-N C[C@@H]1CCC[C@@]2(O1)OC(=O)C(=C2C)C InChI=1S/C11H16O3/c1-7-5-4-6-11(13-7)9(3)8(2)10(12)14-11/h7H,4-6H2,1-3H3/t7-,11-/m1/s1 196.11 BXGC0053721 n.a C19H18O5 MIWDWORIJPQZQV-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)cc(o2)c1ccc(cc1O)O)C InChI=1S/C19H18O5/c1-10(2)3-5-13-16(22)9-18-14(19(13)23)8-17(24-18)12-6-4-11(20)7-15(12)21/h3-4,6-9,20-23H,5H2,1-2H3 326.12 BXGC0053722 (2S,3R,4S,5S,6R)-2-(3-hydroxy-5-methoxy-4-methyl-phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol C14H20O8 WTMGLHDWVJDFJD-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)OC)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C14H20O8/c1-6-8(16)3-7(4-9(6)20-2)21-14-13(19)12(18)11(17)10(5-15)22-14/h3-4,10-19H,5H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1 (2S,3R,4S,5S,6R)-2-(3-hydroxy-5-methoxy-4-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 316.12 11723266 BXGC0053723 Taxezopidine J C35H42O10 CEAAWQZVSISBFI-VISCPQJMSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C([C@@]3(C[C@@H]1[C@]2(C)CO3)O)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 InChI=1S/C35H42O10/c1-19-26(45-27(39)14-13-24-11-9-8-10-12-24)15-16-33(6)28(19)30(42-21(3)36)25-17-35(40)20(2)29(34(25,7)18-41-35)31(43-22(4)37)32(33)44-23(5)38/h8-14,25-26,28,30-32,40H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30+,31+,32-,33+,34-,35-/m0/s1 622.28 11802016 BXGC0053724 deapio-platycodin D2 C58H94O29 WHADRFMYRLBVAJ-BCXQWGEVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H InChI=1S/C58H94O29/c1-22-43(83-47-39(73)33(67)26(64)18-78-47)38(72)41(75)48(80-22)85-45-34(68)27(65)19-79-51(45)87-52(77)58-12-11-53(2,3)13-24(58)23-7-8-30-54(4)14-25(63)46(57(20-61,21-62)31(54)9-10-55(30,5)56(23,6)15-32(58)66)86-50-42(76)44(36(70)29(17-6 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6 1254.59 50900942 CHEMBL1641869 BXGC0053725 n.a C30H48O4 HFGSQOYIOKBQOW-HBYWVFNNSA-N C[C@@H]1CC[C@]2([C@H]([C@H]1C)C1=CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21-,22+,23-,24+,27+,28-,29-,30+/m1/s1 472.36 BXGC0053726 Bauhiniastatin 1 C16H12O5 FVUPAEPJEZLDAA-UHFFFAOYSA-N COc1c(C)c(=O)c2=c(c1=O)ccc1c(o2)cccc1O InChI=1S/C16H12O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-7,17H,1-2H3 7-hydroxy-3-methoxy-2-methylbenzo[b][1]benzoxepine-1,4-dione 284.07 11687814 CHEMBL520775 BXGC0053727 Inulicin C17H24O5 QKVABRCMWRXFAF-HMTTWLPMSA-N CC(=O)OCCCC1=C(C)C[C@@H]2[C@H]([C@@H]([C@@H]1C)O)C(=C)C(=O)O2 InChI=1S/C17H24O5/c1-9-8-14-15(11(3)17(20)22-14)16(19)10(2)13(9)6-5-7-21-12(4)18/h10,14-16,19H,3,5-8H2,1-2,4H3/t10-,14-,15-,16-/m1/s1 3-[(3aS,4R,5R,8aR)-4-hydroxy-5,7-dimethyl-3-methylidene-2-oxo-4,5,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]propyl acetate 308.16 442263 BXGC0053728 n.a C21H22O12 FVQOMEDMFUMIMO-OXNZQKAXSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19+,20-,21+/m0/s1 466.11 BXGC0053729 discretamine C19H21NO4 KNWVMRVOBAFFMH-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1O)Cc1c(C3)c(O)c(cc1)OC InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3 3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol 327.15 22955 CHEMBL191133 BXGC0053730 n.a C27H32O14 UCUBMAVPVJYHIR-OJMAEYRHSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C27H32O14/c28-9-18-20(31)22(33)24(35)26(40-18)37-12-3-1-11(2-4-12)16-8-15(30)14-6-5-13(7-17(14)39-16)38-27-25(36)23(34)21(32)19(10-29)41-27/h1-7,16,18-29,31-36H,8-10H2/t16-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m0/s1 580.18 BXGC0053731 Tricin C17H14O7 HRGUSFBJBOKSML-UHFFFAOYSA-M COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)[O-] InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenolate 329.07 46878516 BXGC0053732 eupatolide C15H20O3 PDEJECFRCJOMEN-OURLZOILSA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C/C(=C/CC1)/C)O InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1 (3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 248.14 5281460 CHEMBL485296 BXGC0053733 Biscryptolepine C32H22N4 GPXBTNAIIIXHOX-UHFFFAOYSA-N Cn1c2ccccc2c(c2c1c1ccccc1n2)c1c2ccccc2n(c2c1nc1c2cccc1)C InChI=1S/C32H22N4/c1-35-25-17-9-5-13-21(25)27(29-31(35)19-11-3-7-15-23(19)33-29)28-22-14-6-10-18-26(22)36(2)32-20-12-4-8-16-24(20)34-30(28)32/h3-18H,1-2H3 5-methyl-11-(5-methylindolo[3,2-b]quinolin-11-yl)indolo[3,2-b]quinoline 462.18 10457065 CHEMBL518720 BXGC0053734 esculentoside H C48H76O21 UQCUBQIHIKJPHI-PMUXBYKWSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-6 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hyd 988.49 101920412 BXGC0053735 2-Methoxy-4-[2-propenyl]phenyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside C22H32O12 WXQNHYCVTYUIEE-OALZDZJCSA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C22H32O12/c1-3-4-10-5-6-11(12(7-10)30-2)32-22-20(29)18(27)16(25)14(34-22)9-31-21-19(28)17(26)15(24)13(8-23)33-21/h3,5-7,13-29H,1,4,8-9H2,2H3/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol 488.19 10390778 BXGC0053736 Ficaprenol 10 C50H82O RORDEOUGMCQERP-WGSPHZLISA-N OC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)/C)/C)/C InChI=1S/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3/b42-23+,43-25 (2Z,6Z,10Z,14Z,18Z,22Z,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol 698.64 12866490 BXGC0053737 7-O-ACETYLPSEURATA C C24H32O7 ZJTQVLHYMFFVCC-DCMYVXTHSA-N CC(=O)O[C@@H]1C[C@@H]2C(C)(C)[C@H](CC[C@]2([C@H]2[C@@]31[C@H](O)[C@H](C(=C)C3=O)C(=O)C2)C)OC(=O)C InChI=1S/C24H32O7/c1-11-19-14(27)9-16-23(6)8-7-17(30-12(2)25)22(4,5)15(23)10-18(31-13(3)26)24(16,20(11)28)21(19)29/h15-19,21,29H,1,7-10H2,2-6H3/t15-,16+,17+,18-,19-,21-,23-,24+/m1/s1 432.21 44179019 CHEMBL550161 BXGC0053738 jacobine C18H25NO6 IAPHXJRHXBQDQJ-UHFFFAOYSA-N O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3 351.17 577603 BXGC0053739 (1S,4abeta)-2-Isopropylidene-5beta-(2-hydroxy-3-methyl-5-acetoxybenzyl)-5,6beta,8aalpha-trimethyldecahydronaphthalene-1-propionic acid C29H42O5 GLMZLVIDTWFRNP-NPSICQAUSA-N OC(=O)CC[C@@H]1C(=C(C)C)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)Cc1cc(OC(=O)C)cc(c1O)C)C InChI=1S/C29H42O5/c1-17(2)23-8-10-25-28(6,24(23)9-11-26(31)32)13-12-19(4)29(25,7)16-21-15-22(34-20(5)30)14-18(3)27(21)33/h14-15,19,24-25,33H,8-13,16H2,1-7H3,(H,31,32)/t19-,24+,25-,28-,29-/m0/s1 3-[(1S,4aR,5S,6S,8aR)-5-[(5-acetyloxy-2-hydroxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid 470.3 101233677 BXGC0053740 Sculponeatin B C20H26O6 PADYQJTWJTWLFC-XORDJPJWSA-N O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@H]5[C@@H]4[C@](CC[C@@H]1OC3=O)(C)CO5)[C@@H](C2=C)O InChI=1S/C20H26O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-16,21-22H,1,3-8H2,2H3/t10-,11-,12+,13-,14-,15-,16+,18+,19+,20+/m1/s1 362.17 20056294 CHEMBL1079532 BXGC0053741 Digitonin C56H92O29 UVYVLBIGDKGWPX-PWCHPZKCSA-N OCC1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4[C@H](O)[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)C([C@H]([C@H]1O[C@@H]1OC(CO)[C@H]([C@@H](C1O[C@@H]1OC(CO)[C@@H]([C@@H](C1O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O[C@@H]1OC[C@ InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)7 1228.57 52931434 BXGC0053742 n.a C28H42O11 ZXBBITJQMRMUJW-XGLNFIJASA-N OC/C/1=C\[C@H](O[C@@H](O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(\[C@@H](C[C@@H]1O)O)/C)/OC(=O)C)OC(=O)C)C InChI=1S/C28H42O11/c1-13-21(34)11-22(35)19(12-29)9-24(37-16(4)31)20-10-23(36-15(3)30)14(2)25(28(20,7)8)27(39-18(6)33)26(13)38-17(5)32/h9,16,20-24,27,29,31,34-35H,10-12H2,1-8H3/b19-9+,26-13+/t16-,20+,21-,22+,23+,24+,27-/m1/s1 554.27 BXGC0053743 n.a C32H30O14 DRYDKQOPVBDZMQ-OCHURCMPSA-N COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@@H]([C@H]([C@@]1(O2)C(=O)OC)O)C InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m0/s1 638.16 CHEMBL3740350 BXGC0053744 6Alpha-Hydroxyundulatine C18H21NO6 MSOASAXKAHRWRY-GJEABJGOSA-N CO[C@@H]1C[C@H]2N3CC[C@]2([C@@H]2[C@H]1O2)c1c([C@H]3O)c(OC)c2c(c1)OCO2 InChI=1S/C18H21NO6/c1-21-9-6-11-18(16-14(9)25-16)3-4-19(11)17(20)12-8(18)5-10-13(15(12)22-2)24-7-23-10/h5,9,11,14,16-17,20H,3-4,6-7H2,1-2H3/t9-,11-,14+,16+,17-,18+/m1/s1 347.14 15479738 CHEMBL2146606 BXGC0053745 n.a C27H30O16 OKOZVTRKRQJDAV-IKQCVBCTSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O InChI=1S/C27H30O16/c28-7-14-17(33)20(36)21(37)26(40-14)42-24-18(34)15(8-29)41-27(22(24)38)43-25-19(35)16-12(32)5-11(31)6-13(16)39-23(25)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,24,26-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,24+,26+,27+/m1/s1 610.15 137918199 BXGC0053746 Glyasperin M C21H20O6 ZIDJFMZHWCAFPM-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)C(CO2)c1ccc2c(c1O)C=CC(O2)(C)C InChI=1S/C21H20O6/c1-21(2)7-6-13-15(27-21)5-4-12(19(13)23)14-10-26-17-9-11(22)8-16(25-3)18(17)20(14)24/h4-9,14,22-23H,10H2,1-3H3 7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-5-methoxy-2,3-dihydrochromen-4-one 368.13 101664572 BXGC0053747 Trigofoenoside A C45H74O18 KNZSXKKCTOYLSV-CMFXVJOOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3[C@H](C)C(O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1- 902.49 10440782 CHEMBL1159453 BXGC0053748 kobophenol A C56H44O13 RAUCCLKIJHMTND-LUPMIFTGSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(cc(c2)O)[C@H]1[C@H](O[C@@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)c1ccc(cc1)O InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55(52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(51)30-7-15-36(60)16-8-30/h1-2 5-[(2S,3R,4S,5S)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol 924.28 484758 CHEMBL4176064 BXGC0053749 (?)-Aromadendrin trimethyl ether C18H18O6 WXOQEHYPPLFAFZ-ZWKOTPCHSA-N COc1ccc(cc1)[C@H]1Oc2cc(OC)cc(c2C(=O)[C@@H]1O)OC InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,17-18,20H,1-3H3/t17-,18+/m0/s1 (2R,3R)-3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one 330.11 5322101 BXGC0053750 schizandrin C24H32O7 YEFOAORQXAOVJQ-YEBMWUKDSA-N COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)C[C@H]([C@](C2)(C)O)C InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m1/s1 432.21 10455507 BXGC0053751 scabrol A C10H16O3 KCIYXMDQXNFJBA-BDNRQGISSA-N O=C1OC[C@H]2[C@@H]([C@H]1C)CC[C@@]2(C)O InChI=1S/C10H16O3/c1-6-7-3-4-10(2,12)8(7)5-13-9(6)11/h6-8,12H,3-5H2,1-2H3/t6-,7-,8+,10-/m1/s1 (4R,4aS,7R,7aR)-7-hydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one 184.11 71458435 CHEMBL2152448 BXGC0053752 n.a C41H70O14 YIIUTESUUDVXCN-KOJXQZEJSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@]2(C)C[C@H](O)[C@H](C(O2)(C)C)O)C)C)[C@@H]([C@H]([C@H]1O)O)O InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(50)37(3,4)55-41)38(24,5)12-11-26(36)53-35-32(28(46)22(45)18-51-35)54-34-31(49)30(48)29(47)23(17-42)52-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,25+,26 786.48 BXGC0053753 eukovoside C31H38O16 NYVFUEUOKRKEEW-GVXJDIHUSA-N OC[C@H]1O[C@@H](OC(=O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O InChI=1S/C31H38O16/c1-14-24(38)25(39)26(40)30(43-14)47-29-27(41)31(46-23(37)10-6-15-3-7-17(33)18(34)11-15)44-21(13-32)28(29)45-22(36)9-5-16-4-8-20(42-2)19(35)12-16/h3-5,7-9,11-12,14,21,24-35,38-41H,6,10,13H2,1-2H3/b9-5+/t14-,21+,24-,25+,26+,27+,28+,29+,30 [(2S,3R,4R,5R,6R)-3-hydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate 666.22 102158748 BXGC0053754 2-heptadec-7-ynoxyoxane C22H40O2 ONANHJGDQJCYMD-UHFFFAOYSA-N CCCCCCCCCC#CCCCCCCOC1CCCCO1 InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-22-19-16-18-21-24-22/h22H,2-9,12-21H2,1H3 2-heptadec-7-ynoxyoxane 336.3 543312 BXGC0053755 n.a C15H24O3 YFBXOWRALDUHFB-COMQUAJESA-N OC[C@H]1CCCC(=C)[C@H]2[C@@H](CC1=O)[C@](C2)(C)CO InChI=1S/C15H24O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h11-13,16-17H,1,3-9H2,2H3/t11-,12+,13-,15+/m1/s1 252.17 BXGC0053756 n.a C30H48O3 CJMVSFMWZIMJHI-DJNBHBMPSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C)C InChI=1S/C30H48O3/c1-25(2)19-9-13-29(6)20-8-12-26(3)16-17-27(4,24(32)33)18-22(26)30(20,7)14-10-21(29)28(19,5)15-11-23(25)31/h8,19,21-23,31H,9-18H2,1-7H3,(H,32,33)/t19-,21+,22+,23+,26-,27+,28-,29-,30+/m0/s1 456.36 BXGC0053757 Acuminatin C21H24O4 ITFKWUHXYCXXFF-XSOBDOKWSA-N C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@@H](O2)c1ccc(c(c1)OC)OC InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1 (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran 340.17 6441048 50303154 CHEMBL571195 BXGC0053758 9-Acetoxy-8,10-Dehydrothymol 3-O-Tiglate C17H20O4 YQTJNXJVGGXRFW-WUXMJOGZSA-N C/C=C(/C(=O)Oc1cc(C)ccc1C(=C)COC(=O)C)\C InChI=1S/C17H20O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9H,4,10H2,1-3,5H3/b12-6+ [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate 288.14 10869933 CHEMBL1795991 BXGC0053759 dolaconine C24H37NO5 MLYKFKUTKJPICF-UHFFFAOYSA-N COC1CC2(O)C3C(C1CC3C13C4C2CC1C(CN4CC)CCC3OC)OC(=O)C InChI=1S/C24H37NO5/c1-5-25-11-13-6-7-19(29-4)24-15(13)9-17(22(24)25)23(27)10-18(28-3)14-8-16(24)20(23)21(14)30-12(2)26/h13-22,27H,5-11H2,1-4H3 419.27 158221 BXGC0053760 3-Glucopyranosylfagomine C12H23NO8 ZFBSYXPXCAAPOU-FYKVHUBJSA-N OC[C@H]1NCC[C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C12H23NO8/c14-3-5-8(16)6(1-2-13-5)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-/m1/s1 (2R,3R,4S,5S,6R)-2-[(2R,3R,4R)-3-hydroxy-2-(hydroxymethyl)piperidin-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 309.14 10852369 CHEMBL464522 BXGC0053761 n.a C30H50O2 VKFYBVXBUHHZMW-CWLHSXRESA-N OC[C@@]12CC[C@@]3([C@H](C1=CC[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)CC(CC3)(C)C)C InChI=1S/C30H50O2/c1-25(2)14-15-27(5)16-17-30(19-31)20(21(27)18-25)8-9-23-28(6)12-11-24(32)26(3,4)22(28)10-13-29(23,30)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23-,24+,27+,28-,29+,30-/m0/s1 442.38 BXGC0053762 Bakuchiol C18H24O LFYJSSARVMHQJB-QIXNEVBVSA-N C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol 256.18 5468522 CHEMBL262344 BXGC0053763 Frangulin B C20H18O9 AEQMIFRODRFTJF-SLFFLAALSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1 3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione 402.1 442744 50269014 CHEMBL496999 BXGC0053764 Rhapontin C21H24O9 GKAJCVFOJGXVIA-DXKBKAGUSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 420.14 637213 CHEMBL109266 BXGC0053765 n.a C21H26O5 CHGGBLYGSIZZDQ-HUUCEWRRSA-N C[C@H](C[C@H](c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)CC(=O)O InChI=1S/C21H26O5/c1-13(2)4-5-15(8-14(3)9-21(24)25)16-10-20(26-12-16)18-11-17(22)6-7-19(18)23/h4,6-7,10-12,14-15,22-23H,5,8-9H2,1-3H3,(H,24,25)/t14-,15-/m1/s1 358.18 BXGC0053766 n.a C19H24O6 OUWHWMNRYNFDSQ-LJUBVJLWSA-N O[C@H]1C[C@@H]2[C@@]3([C@H]([C@@H]1C)C(=O)O[C@@H]3C(=O)[C@H]1[C@@]2(C)[C@H](O)C(=O)C=C1C)C InChI=1S/C19H24O6/c1-7-5-10(21)15(23)18(3)11-6-9(20)8(2)13-17(24)25-16(19(11,13)4)14(22)12(7)18/h5,8-9,11-13,15-16,20,23H,6H2,1-4H3/t8-,9+,11+,12+,13-,15-,16-,18+,19-/m1/s1 348.16 BXGC0053767 Dihydrotanshinone I C18H14O3 HARGZZNYNSYSGJ-JTQLQIEISA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1cccc2C InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 (1R)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione 278.09 11425923 1YL 50423877 CHEMBL227075 BXGC0053768 bornyl acetate C12H20O2 KGEKLUUHTZCSIP-UHFFFAOYSA-N CC(=O)OC1CC2C(C1(C)CC2)(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3 (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) acetate 196.15 6448 CHEMBL1439452 BXGC0053769 Trans-(7R,8R)-3-Methoxy-1'-Carboxy-4',7-Epoxy-8,3'-Oxyneolignan-4,9-Diol C17H16O7 MKLYIYQQEIPMNR-HZPDHXFCSA-N OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)C(=O)O InChI=1S/C17H16O7/c1-22-13-6-9(2-4-11(13)19)16-15(8-18)23-14-7-10(17(20)21)3-5-12(14)24-16/h2-7,15-16,18-19H,8H2,1H3,(H,20,21)/t15-,16-/m1/s1 (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid 332.09 72947031 50443538 CHEMBL3088130 BXGC0053770 n.a C38H50O6 WFWLKXFAJVJYMB-CNSCWUBJSA-N CC(=CC[C@@]12C(=O)C(=C3[C@](C1=O)(C[C@@H](C2(C)C)CC=C(C)C)C[C@]1([C@@H](O3)CC(CC1)(C)C)C)C(=O)c1ccc(c(c1)O)O)C InChI=1S/C38H50O6/c1-22(2)10-12-25-19-37-21-36(9)17-16-34(5,6)20-28(36)44-32(37)29(30(41)24-11-13-26(39)27(40)18-24)31(42)38(33(37)43,35(25,7)8)15-14-23(3)4/h10-11,13-14,18,25,28,39-40H,12,15-17,19-21H2,1-9H3/t25-,28-,36-,37-,38+/m0/s1 602.36 BXGC0053771 Aromadendrene, dehydro- C15H22 WILLVGWOOMVDNT-UHFFFAOYSA-N CC1CC=C2C1C1C(C1(C)C)CCC2=C InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,10,12-14H,1,5-6,8H2,2-4H3 1,1,7-trimethyl-4-methylidene-2,3,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulene 202.17 589433 BXGC0053772 1,3-Dioxolane, 2-methoxymethyl-2,4,5-trimethyl- C8H16O3 ODZZTCWWJGRJNQ-UHFFFAOYSA-N COCC1(C)OC(C(O1)C)C InChI=1S/C8H16O3/c1-6-7(2)11-8(3,10-6)5-9-4/h6-7H,5H2,1-4H3 2-(methoxymethyl)-2,4,5-trimethyl-1,3-dioxolane 160.11 539101 BXGC0053773 Atractylolide C15H20O2 OQYBLUDOOFOBPO-NFAWXSAZSA-N C=C1CCC[C@@]2([C@@H]1CC1=C(C)C(=O)O[C@@H]1C2)C InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m1/s1 (4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one 232.15 11736433 BXGC0053774 liensinine C37H42N2O6 XCUCMLUTCAKSOZ-FIRIVFDPSA-N COc1cc2CCN([C@@H](c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)Cc1ccc(cc1)O)C InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol 610.3 160644 BXGC0053775 Dimethyl undecanedioate C13H24O4 LADJFIHHYMBJHB-UHFFFAOYSA-N COC(=O)CCCCCCCCCC(=O)OC InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3 dimethyl undecanedioate 244.17 78321 BXGC0053776 n.a C30H18O10 RWIBOIDKFBBQAI-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc(c(c1O)c1c(O)cc2c(c1O)C(=O)c1c(C2=O)c(O)cc(c1)C)O InChI=1S/C30H18O10/c1-9-3-11-19(15(31)5-9)25(35)13-7-17(33)23(29(39)21(13)27(11)37)24-18(34)8-14-22(30(24)40)28(38)12-4-10(2)6-16(32)20(12)26(14)36/h3-8,31-34,39-40H,1-2H3 1,3,5-trihydroxy-7-methyl-2-(1,3,5-trihydroxy-7-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione 538.09 54752972 BXGC0053777 methyl ester of 11-keto-beta-boswellic acid C31H48O4 CNUYJHVYFWSWMF-ZVGHZZMRSA-N COC(=O)[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C)C)C InChI=1S/C31H48O4/c1-18-9-12-27(3)15-16-29(5)20(24(27)19(18)2)17-21(32)25-28(4)13-11-23(33)31(7,26(34)35-8)22(28)10-14-30(25,29)6/h17-19,22-25,33H,9-16H2,1-8H3/t18-,19+,22-,23-,24+,25-,27-,28+,29-,30-,31-/m1/s1 methyl (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylate 484.36 11799085 50241263 CHEMBL236075 BXGC0053778 n.a C15H24O3 VSUFADVRKDUZLO-OUCADQQQSA-N OO[C@@H]1C[C@H]2C(=C1C)C[C@H](CCC2=C)C(O)(C)C InChI=1S/C15H24O3/c1-9-5-6-11(15(3,4)16)7-13-10(2)14(18-17)8-12(9)13/h11-12,14,16-17H,1,5-8H2,2-4H3/t11-,12+,14+/m0/s1 252.17 BXGC0053779 eicosyltrifluoroacetate C22H41F3O2 JELHWUPDJFSSDO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)F InChI=1S/C22H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-21(26)22(23,24)25/h2-20H2,1H3 icosyl 2,2,2-trifluoroacetate 394.31 14574254 BXGC0053780 Beilschmin B C24H32O7 ZPINJJOPURFFNV-GKHNXXNSSA-N COc1cc(cc(c1OC)OC)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)OC InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22+/m0/s1 (2S,3S,4S,5R)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane 432.21 14352170 CHEMBL2204392 BXGC0053781 goniothalamin epoxide C13H12O3 GMKNQTQLCWOLSD-WXHSDQCUSA-N O=C1C=CC[C@@H](O1)[C@@H]1O[C@H]1c1ccccc1 InChI=1S/C13H12O3/c14-11-8-4-7-10(15-11)13-12(16-13)9-5-2-1-3-6-9/h1-6,8,10,12-13H,7H2/t10-,12+,13+/m1/s1 (2R)-2-[(2S,3S)-3-phenyloxiran-2-yl]-2,3-dihydropyran-6-one 216.08 11042149 CHEMBL468242 BXGC0053782 kairatenyl palmitate C46H80O2 LFBNQDYKXBDQSB-LEZMQJCVSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@H]2CCCC1(C)C)C)C)C InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25-40(47)48-39-29-31-43(6)37(42(39,4)5)28-32-46(9)38(43)27-26-36-35-24-23-30-41(2,3)44(35,7)33-34-45(36,46)8/h26,35,37-39H,10-25,27-34H2,1-9H3/t35-,37-,38+,39-,43-,44-,45+,46+/m0/s1 [(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,7,8,10,11,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate 664.62 636841 CHEMBL501102 BXGC0053783 (6S)-2,6-Dimethylocta-2,7-diene-1,6-diol C10H18O2 NSMIMJYEKVSYMT-SNVBAGLBSA-N OCC(=CCC[C@@](C=C)(O)C)C InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/t10-/m1/s1 (6S)-2,6-dimethylocta-2,7-diene-1,6-diol 170.13 71374944 BXGC0053784 (2R)-1,2,12,12aalpha-Tetrahydro-6abeta-methoxy-2alpha-isopropenyl-8,9-dimethoxy-[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one C24H24O7 KHDBBFYQRTYKSB-JKHABCDFSA-N CO[C@]12[C@@H](COc3c1cc(OC)c(c3)OC)Oc1c(C2=O)ccc2c1C[C@@H](O2)C(=C)C InChI=1S/C24H24O7/c1-12(2)17-8-14-16(30-17)7-6-13-22(14)31-21-11-29-18-10-20(27-4)19(26-3)9-15(18)24(21,28-5)23(13)25/h6-7,9-10,17,21H,1,8,11H2,2-5H3/t17-,21-,24+/m1/s1 424.15 100970021 BXGC0053785 (3R,9S,10R)-3-Hydroxy-9,10-epoxy-1-heptadecene-4,6-diyne C17H24O2 GVLDSGIQZAFIAN-ZACQAIPSSA-N CCCCCCC[C@H]1O[C@H]1CC#CC#C[C@@H](C=C)O InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17+/m1/s1 (3R)-8-[(2S,3R)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol 260.18 95790149 BXGC0053786 n.a C15H18Br3ClO3 HBWBZLIUYQATOL-ABJXRNARSA-N BrC=C=C[C@H]1O[C@@H](C)[C@H](Cl)[C@H]2C[C@@H]([C@@]3(O[C@@H](C1)[C@H](Br)C3)O2)Br InChI=1S/C15H18Br3ClO3/c1-8-14(19)12-6-13(18)15(22-12)7-10(17)11(21-15)5-9(20-8)3-2-4-16/h3-4,8-14H,5-7H2,1H3/t2-,8+,9-,10-,11+,12-,13+,14+,15+/m1/s1 517.85 BXGC0053787 catalpic acid C18H30O2 CUXYLFPMQMFGPL-WJTNUVGISA-N CCCC/C=C\C=C\C=C\CCCCCCCC(=O)O InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9+ (9E,11E,13Z)-octadeca-9,11,13-trienoic acid 278.22 5385589 BXGC0053788 Scortechinone-Q C34H42O8 YFQMAEOODPWKHX-NWLPPAFSSA-N CO[C@]12C=C3C(=O)c4c(O)c(CC=C(C)C)c5c(c4O[C@@]43[C@H](C1)[C@](O[C@@]4(C2=O)CC=C(C)C)(C)CO)C(C)(C)[C@H](O5)C InChI=1S/C34H42O8/c1-17(2)10-11-20-25(36)23-26(37)21-14-32(39-9)15-22-31(8,16-35)42-33(29(32)38,13-12-18(3)4)34(21,22)41-28(23)24-27(20)40-19(5)30(24,6)7/h10,12,14,19,22,35-36H,11,13,15-16H2,1-9H3/t19-,22-,31+,32-,33-,34+/m1/s1 578.29 44559270 CHEMBL507812 BXGC0053789 astilbin C21H22O11 ZROGCCBNZBKLEL-OOHAXVOVSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1 (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 450.12 9981176 BXGC0053790 Croalbidine C18H29NO7 CYVCLVKKOTUWRC-GCKHXLQISA-N O[C@H]1CN2[C@@H]3[C@@H]1COC(=O)[C@](C)(O)[C@]([C@H](C(=O)O[C@@H]3CC2)C(C)C)(C)O InChI=1S/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,17-,18+/m1/s1 371.19 101297661 BXGC0053791 angoroside C C36H48O19 KLQXMRBGMLHBBQ-DQTDZZOCSA-N COc1ccc(cc1O)CCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-, [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 784.28 23757181 BXGC0053792 n.a C10H12O2 NJBPXWCZSHLTGL-UHFFFAOYSA-N O=CC1=CC=C(C(=O)C1(C)C)C InChI=1S/C10H12O2/c1-7-4-5-8(6-11)10(2,3)9(7)12/h4-6H,1-3H3 164.08 130025349 BXGC0053793 n.a C13H18O2 PFNVYYPGRXRVNO-QJPTWQEYSA-N CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(=O)O InChI=1S/C13H18O2/c1-8-3-5-10-9(2)4-6-11(13(14)15)12(10)7-8/h7,10-12H,2-6H2,1H3,(H,14,15)/t10-,11+,12+/m0/s1 206.13 BXGC0053794 Peruvoside-2'-monoacetate C32H46O10 UIOPCIPXZFHRFW-GBKSPOHZSA-N CO[C@H]1[C@H](OC(=O)C)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1O)C InChI=1S/C32H46O10/c1-17-26(36)27(38-4)28(41-18(2)34)29(40-17)42-21-7-11-31(16-33)20(14-21)5-6-24-23(31)8-10-30(3)22(9-12-32(24,30)37)19-13-25(35)39-15-19/h13,16-17,20-24,26-29,36-37H,5-12,14-15H2,1-4H3/t17-,20+,21-,22?,23?,24?,26-,27+,28-,29-,30+,31+,32? [(2R,3S,4R,5S,6S)-2-[[(3S,5R,10R,13R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate 590.31 11968836 BXGC0053795 (E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl oleate C30H48O4 HFUOLENQOHODBX-UTSRZXRRSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(c(c1)OC)OC InChI=1S/C30H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30(31)34-25-20-19-21-27-23-24-28(32-2)29(26-27)33-3/h11-12,19,21,23-24,26H,4-10,13-18,20,22,25H2,1-3H3/b12-11-,21-19+ 472.36 129848930 BXGC0053796 (S)-Dihydro-beta-ionol C13H24O VSYLEWGIVLSDIY-NSHDSACASA-N C[C@@H](CCC1=C(C)CCCC1(C)C)O InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3/t11-/m0/s1 (2S)-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol 196.18 71553170 BXGC0053797 n.a C16H20O10 GUAYZTFYNYKNKN-RHBOVDJESA-N OC[C@H]1O[C@@H](O[C@@H]2Oc3cc(O)cc(c3C(=O)[C@H]2C)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C16H20O10/c1-5-11(20)10-7(19)2-6(18)3-8(10)24-15(5)26-16-14(23)13(22)12(21)9(4-17)25-16/h2-3,5,9,12-19,21-23H,4H2,1H3/t5-,9-,12-,13+,14-,15+,16+/m1/s1 (2S,3S)-5,7-dihydroxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 372.11 25243497 BXGC0053798 Scimperinone C30H48O3 YJVMDLQSCPBESM-ZZAAMMQTSA-N OC[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C InChI=1S/C30H48O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21-,22+,23-,27-,28+,29+,30+/m0/s1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one 456.36 21578112 BXGC0053799 n.a C28H38O6 DBRXOUCRJQVYJQ-SRPJUWTQSA-N OCC1=C(C)C[C@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@H]3O)O2)C InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21-,23+,24+,26+,27-,28+/m0/s1 470.27 BXGC0053800 brevifoliol C31H40O9 VWGCDYGRSUJYGJ-GPOPEEISSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C2=C(C)[C@H](C[C@]2(C[C@H]2[C@@]1(C)[C@@H](OC(=O)C)C[C@@H](C2=C)O)C(O)(C)C)O InChI=1S/C31H40O9/c1-16-21-14-31(29(5,6)37)15-23(35)17(2)25(31)26(40-28(36)20-11-9-8-10-12-20)27(39-19(4)33)30(21,7)24(13-22(16)34)38-18(3)32/h8-12,21-24,26-27,34-35,37H,1,13-15H2,2-7H3/t21-,22+,23+,24+,26-,27+,30+,31+/m1/s1 [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate 556.27 178222 CHEMBL470498 BXGC0053801 n.a C19H19NO6 VPAOKPNCSUMTKK-AATRIKPKSA-N C/C=C/c1[nH]cc(c(=O)c1)C(=O)c1c(OC)cc(cc1C(=O)OC)OC InChI=1S/C19H19NO6/c1-5-6-11-7-15(21)14(10-20-11)18(22)17-13(19(23)26-4)8-12(24-2)9-16(17)25-3/h5-10H,1-4H3,(H,20,21)/b6-5+ methyl 3,5-dimethoxy-2-[4-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]benzoate 357.12 24761002 BXGC0053802 Benzoylmesaconine C31H43NO10 PULWZCUZNRVAHT-YESQXFQNSA-N COC[C@@]12CN(C)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@@H]4C[C@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)C(C[C@H]1O)OC InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17+,18?,19+,20?,21-,22+,23?,24-,25+,26-,28-,29-,30?, 589.29 45115059 BXGC0053803 Phosphatidic acid(36:2) C39H73O8P QYYWMYCDFOLKKH-DAKWMOBOSA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/b14-12-,20-18-/t37-/m1/s1 [(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] octadecanoate 700.5 24779559 BXGC0053804 n.a C20H28O6 FYNKIYMILKEXOG-SWSDIWLWSA-N C/C=C(\C(=O)O[C@H]1[C@@]2(C)[C@H](CC[C@@H]([C@@H]2C)O)C[C@]23[C@]1(O2)[C@H](C)C(=O)O3)/C InChI=1S/C20H28O6/c1-6-10(2)15(22)24-17-18(5)11(3)14(21)8-7-13(18)9-19-20(17,26-19)12(4)16(23)25-19/h6,11-14,17,21H,7-9H2,1-5H3/b10-6-/t11-,12+,13+,14-,17-,18+,19+,20-/m0/s1 364.19 102065429 BXGC0053805 n.a C23H24O11 SWRMQURCOAJYDL-DODNOZFWSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2OC)c2cc(=O)c3c(o2)cc(cc3O)OC)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C23H24O11/c1-30-11-6-12(25)19-13(26)8-15(32-17(19)7-11)10-3-4-14(31-2)16(5-10)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 476.13 BXGC0053806 Hibiscetin 3,8,4'-trimethyl ether C18H16O9 MTRLRZGBNHFCIW-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2c(OC)c(O)cc(c2c(=O)c1OC)O InChI=1S/C18H16O9/c1-24-15-9(20)4-7(5-10(15)21)14-18(26-3)13(23)12-8(19)6-11(22)16(25-2)17(12)27-14/h4-6,19-22H,1-3H3 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,8-dimethoxychromen-4-one 376.08 44260037 BXGC0053807 Piperchabamide B C23H31NO3 CHOLQJRIMZGPNC-QHKWOANTSA-N O=C(N1CCCCC1)/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2 InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2/b12-8+,13-9+ (2E,10E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,10-dien-1-one 369.23 44453655 CHEMBL255970 BXGC0053808 Deacetyl oleandrin C30H46O8 ROKXRURUBUVHBD-QSHOECCGSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@H]([C@@H]1O)C InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-20(28)8-10-29(3)26(17-11-24(32)36-15-17)22(31)14-30(21,29)34/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20-,21+,22-,23-,25-,26-,27-,28-,29+,30-/m0/s1 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 534.32 76962086 CHEMBL4292704 BXGC0053809 n.a C21H38O6 UMZTUZCMBMNJSZ-UMKHLJCSSA-N CCCCCCCCC[C@H]1CCC=C[C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H38O6/c1-2-3-4-5-6-7-8-11-15-12-9-10-13-16(15)26-21-20(25)19(24)18(23)17(14-22)27-21/h10,13,15-25H,2-9,11-12,14H2,1H3/t15-,16-,17+,18+,19-,20+,21+/m0/s1 386.27 BXGC0053810 MEGxp0_001429 C21H30O12 SFQLDKSMEHBZRN-LWZURRPWSA-N C=CCc1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C21H30O12/c1-2-3-9-4-5-10(30-20-18(28)16(26)14(24)12(7-22)32-20)11(6-9)31-21-19(29)17(27)15(25)13(8-23)33-21/h2,4-6,12-29H,1,3,7-8H2/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol 474.17 23757231 CHEMBL3326613 BXGC0053811 isovitexin 2''-O-rhamnoside C27H30O14 BGPMMCPSTAYIEL-GKSGMORCSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9?,16?,19-,20+,22-,23-,24?,25-,26?,27-/m0/s1 6-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 578.16 44257672 BXGC0053812 s-dihydrodaidzein C15H12O4 JHYXBPPMXZIHKG-CYBMUJFWSA-N Oc1ccc(cc1)[C@H]1COc2c(C1=O)ccc(c2)O InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m1/s1 (3S)-7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 256.07 11492597 BXGC0053813 Methyl 1-phenazinecarboxylate C14H10N2O2 UEHCMQFOWIRZGQ-UHFFFAOYSA-N COC(=O)c1cccc2c1nc1ccccc1n2 InChI=1S/C14H10N2O2/c1-18-14(17)9-5-4-8-12-13(9)16-11-7-3-2-6-10(11)15-12/h2-8H,1H3 methyl phenazine-1-carboxylate 238.07 602126 CHEMBL4093951 BXGC0053814 Rel-(7S,8S,7's,8's)-7,8-Epoxymanassantin A C42H50O12 JEWILSUPZXAHPJ-YZUAVVKRSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@]2([C@]([C@H]1C)(O2)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C InChI=1S/C42H50O12/c1-23-40(28-13-17-32(36(21-28)49-9)51-24(2)38(43)26-11-15-30(45-5)34(19-26)47-7)53-42(41(23,4)54-42)29-14-18-33(37(22-29)50-10)52-25(3)39(44)27-12-16-31(46-6)35(20-27)48-8/h11-25,38-40,43-44H,1-10H3/t23-,24+,25+,38-,39-,40-,41-,42-/m0/s (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(1S,3S,4S,5S)-1-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-2-methoxyphenoxy]propan-1-ol 746.33 76310202 CHEMBL3105547 BXGC0053815 Genkwanine M C34H38O9 DKRXIDRIIJZHJE-XQGLGCFGSA-N O=C(c1ccccc1)OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](O)[C@H](C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(35)32(23,38)29(37)31(17-39-28(36)21-11-7-5-8-12-21)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23+,24+,25-,26+,27-,29+,30+,31-,32+, 590.25 101518724 BXGC0053816 5-methyltetrahydrofolate C20H25N7O6 ZNOVTXRBGFNYRX-ZGTCLIOFSA-N OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(O)nc(=N)[nH]2 InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m1/s1 (2R)-2-[[4-[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid 459.19 135483998 BXGC0053817 Delphinidin 3-O-beta-D-(6-O-(E)-p-coumaryl)galactopyranoside C30H26O14 DHTPVCYNNWQRMN-XUWQUVGSSA-O Oc1ccc(cc1)C=CC(=[O+]CC1O[C@@H](Oc2cc3c(oc2c2cc(O)c(c(c2)O)O)cc(cc3=O)O)C(C([C@H]1O)O)O)O InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23?,26-,27?,28?,30+/m0/s1 [(3R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 611.14 44256874 BXGC0053818 Mahkoside A C20H22O10 LCZPALDWQFYTCU-LWUBGYQZSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc(c2C(=O)c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H22O10/c1-28-11-6-12(23)15(16(24)9-2-4-10(22)5-3-9)13(7-11)29-20-19(27)18(26)17(25)14(8-21)30-20/h2-7,14,17-23,25-27H,8H2,1H3/t14-,17-,18+,19-,20-/m1/s1 422.12 71451475 CHEMBL2159665 BXGC0053819 n.a C29H46O5 OCHMDQNZOSHMRJ-XZTBELHTSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]23[C@H]1C[C@H](O)[C@H]([C@@H]3[C@@H](C2)O)C(=O)C)OC(=O)C)C)C InChI=1S/C29H46O5/c1-7-26(4)10-8-11-27(5)20(26)9-12-28(6)21(27)14-23(34-17(3)31)29-15-19(33)25(29)24(16(2)30)18(32)13-22(28)29/h18-25,32-33H,7-15H2,1-6H3/t18-,19+,20-,21+,22-,23-,24+,25-,26-,27-,28+,29+/m0/s1 474.33 BXGC0053820 lithospermic acid C27H22O12 UJZQBMQZMKFSRV-XBXARRHUSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O)C(O2)c1ccc(c(c1)O)O)O InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+ 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 538.11 6123454 BXGC0053821 Taxezopidine D C22H32O6 XFEUMJJMSJHHTG-SEDSALCPSA-N CC(=O)O[C@H]1[C@H](O)[C@]2(C)CC[C@@H](C(=C)[C@H]2[C@@H]([C@H]2C(C1=C(C)C(=O)C2)(C)C)O)O InChI=1S/C22H32O6/c1-10-14(24)7-8-22(6)16(10)18(26)13-9-15(25)11(2)17(21(13,4)5)19(20(22)27)28-12(3)23/h13-14,16,18-20,24,26-27H,1,7-9H2,2-6H3/t13-,14-,16-,18+,19+,20-,22+/m0/s1 392.22 10668245 CHEMBL289475 BXGC0053822 n.a C15H20O4 LSMWBQBJWVZYGS-UZFDSVHDSA-N CC1=C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1C[C@H]([C@@]2(C)O)O InChI=1S/C15H20O4/c1-7-4-12-10(8(2)14(17)19-12)5-11-9(7)6-13(16)15(11,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11+,12+,13+,15-/m0/s1 264.14 BXGC0053823 n.a C25H28O9 GLRUMQMKXILLFB-KDLAUNOPSA-N COc1cc(cc(c1O)OC)[C@@H]1[C@@H](COC(=O)C)[C@H](COC(=O)C)Cc2c1cc1OCOc1c2 InChI=1S/C25H28O9/c1-13(26)31-10-17-5-15-6-20-21(34-12-33-20)9-18(15)24(19(17)11-32-14(2)27)16-7-22(29-3)25(28)23(8-16)30-4/h6-9,17,19,24,28H,5,10-12H2,1-4H3/t17-,19-,24-/m0/s1 472.17 BXGC0053824 Sylvatine C24H33NO3 URFYPQQKBYOWIX-UDNGMWKQSA-N CC(CCC/C=C/CCCCN=C(/C=C/C=C/c1ccc2c(c1)OCO2)O)C InChI=1S/C24H33NO3/c1-20(2)12-8-6-4-3-5-7-11-17-25-24(26)14-10-9-13-21-15-16-22-23(18-21)28-19-27-22/h3-4,9-10,13-16,18,20H,5-8,11-12,17,19H2,1-2H3,(H,25,26)/b4-3+,13-9+,14-10+ (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-[(E)-10-methylundec-5-enyl]penta-2,4-dienamide 383.25 90472536 BXGC0053825 1,1,2-Trimethylcyclohexane C9H18 MEBONNVPKOBPEA-UHFFFAOYSA-N CC1CCCCC1(C)C InChI=1S/C9H18/c1-8-6-4-5-7-9(8,2)3/h8H,4-7H2,1-3H3 1,1,2-trimethylcyclohexane 126.14 35363 BXGC0053826 Hexacontane C60H122 OCWUCHKZAHTZAB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC InChI=1S/C60H122/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3 hexacontane 842.95 24318 BXGC0053827 n.a C20H32O2 XSXWJVLHAJXGAX-OQONWLFBSA-N OCC/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C=O InChI=1S/C20H32O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,14,17-18,21H,1,5-6,8-13H2,2-4H3/b16-7+/t17-,18-,20+/m0/s1 304.24 BXGC0053828 Exiguaflavanone K C21H22O6 NSGZYFCJQNNTFB-SFHVURJKSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O InChI=1S/C21H22O6/c1-11(2)4-6-13-15(23)9-16(24)20-17(25)10-18(27-21(13)20)12-5-7-14(22)19(8-12)26-3/h4-5,7-9,18,22-24H,6,10H2,1-3H3/t18-/m0/s1 (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 370.14 14258999 BXGC0053829 Filicene C30H50 KETZXRQFCKBMKO-HZIAICHRSA-N CC([C@H]1CCC2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1CC[C@]1(C2CCC=C1C)C)C)C)C InChI=1S/C30H50/c1-20(2)22-12-13-24-27(22,5)16-18-30(8)25-14-15-26(4)21(3)10-9-11-23(26)28(25,6)17-19-29(24,30)7/h10,20,22-25H,9,11-19H2,1-8H3/t22-,23?,24?,25?,26-,27-,28+,29+,30-/m1/s1 (3R,3aR,5aR,7aS,11bS,13aS)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene 410.39 10001632 BXGC0053830 (2S,3R,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol C28H38O13 PQQRNPDHSJDAGV-OMSDARFTSA-N OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15+,19-,20+,23-,25+,26-,28-/m1/s1 (2R,3R,4S,5S,6R)-2-[[(1R,2R,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 582.23 44178645 50349824 CHEMBL1813179 BXGC0053831 Terpinyl butyrate C14H24O2 LWKWNIYBQLKBMQ-UHFFFAOYSA-N CCCC(=O)OC(C1CCC(=CC1)C)(C)C InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate 224.18 578423 CHEMBL4159021 BXGC0053832 n.a C22H22O5 MLOIFQIPYKRTPY-KZZDLZNXSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1C InChI=1S/C22H22O5/c1-15-4-5-16(12-21(15)26-2)6-9-18(23)14-19(24)10-7-17-8-11-20(25)22(13-17)27-3/h4-13,25H,14H2,1-3H3/b9-6+,10-7+ (1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione 366.15 44629981 BXGC0053833 n.a C29H44O4 KTURCTJIRXBLIM-GNTVLAGLSA-N CC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@@H]1CCC1=C2C(=O)O[C@H]1C)C)OC(=O)C)C)C InChI=1S/C29H44O4/c1-8-26(4)13-9-14-27(5)20(26)12-15-28(6)21-11-10-19-17(2)32-25(31)24(19)29(21,7)23(16-22(27)28)33-18(3)30/h17,20-23H,8-16H2,1-7H3/t17-,20+,21+,22+,23-,26-,27-,28-,29+/m0/s1 456.32 BXGC0053834 n.a C20H27NO2 YKBXNPOUSBTDDB-JSIJKJKTSA-N C=C1CC23C[C@@]4(O)N5C6C2CC1C(C3C16C4C(C5)(C)CCC1)O InChI=1S/C20H27NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-16,22-23H,1,3-9H2,2H3/t11?,12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1 313.2 5321445 BXGC0053835 Eriocasin B C20H28O4 KHXPUTCGVCTBNK-IBKORDLPSA-N O=CC(=C)[C@@H]1CCC2=C(C1)C(=O)[C@H]([C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O InChI=1S/C20H28O4/c1-11(10-21)12-5-6-14-13(9-12)16(23)17(24)18-19(2,3)15(22)7-8-20(14,18)4/h10,12,15,17-18,22,24H,1,5-9H2,2-4H3/t12-,15-,17-,18-,20+/m1/s1 2-[(2R,4bR,7R,8aS,9S)-7,9-dihydroxy-4b,8,8-trimethyl-10-oxo-2,3,4,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]prop-2-enal 332.2 50901031 CHEMBL1641887 BXGC0053836 n.a C27H22O20 CPWYQGWOJMNXGJ-GWHAWYEISA-N O[C@@H]1[C@H]2COC(=O)c3c(O)c(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)c(O)c(O)c(c3O)O)O)O InChI=1S/C27H22O20/c28-5-1-4(2-6(29)12(5)30)24(41)47-27-22(40)23-13(31)7(45-27)3-44-25(42)10-8(14(32)18(36)20(38)16(10)34)9-11(26(43)46-23)17(35)21(39)19(37)15(9)33/h1-2,7,13,22-23,27-40H,3H2/t7-,13-,22-,23+,27+/m1/s1 666.07 BXGC0053837 Trachyphyllin C19H20O4 NZJOMNMCRDSZDS-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(=O)cc2)O)C InChI=1S/C19H20O4/c1-11(2)5-6-14-17-12(7-8-15(20)22-17)16(21)13-9-10-19(3,4)23-18(13)14/h5,7-10,21H,6H2,1-4H3 5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one 312.14 71436449 BXGC0053838 Qianhucoumarin G C14H14O5 FVFQELHSZVFPDZ-SECBINFHSA-N O=c1ccc2c(o1)c(O)c1c(c2)C[C@@H](O1)C(O)(C)C InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m1/s1 (2R)-9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one 262.08 102004675 BXGC0053839 2-hydroxyursolic Acid C30H48O4 HFGSQOYIOKBQOW-VGNMCTBDSA-N C[C@@H]1CC[C@]2(C([C@H]1C)C1=CCC3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21?,22?,23?,24+,27+,28-,29-,30+/m1/s1 (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 472.36 470602 BXGC0053840 Lecanindole B C23H29NO2 JQTRPSHLFTZYHC-SESVXGAZSA-N O=C1CC[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C InChI=1S/C23H29NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,24,26H,9-13H2,1-4H3/t14-,21+,22+,23+/m0/s1 351.22 44605898 50312005 CHEMBL1087512 BXGC0053841 Methyl Haematommate C10H10O5 PXFMUVDLJWXOQM-UHFFFAOYSA-N COC(=O)c1c(C)cc(c(c1O)C=O)O InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3 methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate 210.05 591773 50241521 CHEMBL470649 BXGC0053842 n.a C14H18O2 VGNDVIXJJLLSAH-CQSZACIVSA-N CC(=O)C1=CC2=C(C)C(=O)CC[C@]2(CC1)C InChI=1S/C14H18O2/c1-9-12-8-11(10(2)15)4-6-14(12,3)7-5-13(9)16/h8H,4-7H2,1-3H3/t14-/m1/s1 (4aR)-7-acetyl-1,4a-dimethyl-3,4,5,6-tetrahydronaphthalen-2-one 218.13 71681245 CHEMBL2398790 BXGC0053843 talo-quercitol C6H12O5 IMPKVMRTXBRHRB-FCAWWPLPSA-N O[C@H]1C[C@H](O)[C@@H](C([C@H]1O)O)O InChI=1S/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5-/m0/s1 (1S,2S,4S,5S)-cyclohexane-1,2,3,4,5-pentol 164.07 11829768 BXGC0053844 (5alpha,8alpha,9S,10beta,13S)-6alpha-[(4-O-beta-D-Glucopyranosyl-alpha-L-rhamnopyranosyl)oxy]-13-[(4-O-alpha-L-rhamnopyranosyl-beta-D-fucopyranosyl)oxy]cleroda-3,14-diene C44H74O19 OCBSEIOKSACOIW-ALHCUVJYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2C[C@@H](C)[C@]([C@@H]3[C@]2(C)C(=CCC3)C)(C)CC[C@](O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)(C=C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C44H74O19/c1-10-42(7,63-41-35(55)31(51)37(22(6)58-41)61-39-32(52)28(48)26(46)20(4)56-39)14-15-43(8)19(3)16-25(44(9)18(2)12-11-13-24(43)44)60-38-34(54)30(50)36(21(5)57-38)62-40-33(53)29(49)27(47)23(17-45)59-40/h10,12,19-41,45-55H,1,11,13-17H2,2-9H (2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-6-[(3S)-5-[(1S,2R,4S,4aR,8aR)-4-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-me 906.48 10509989 BXGC0053845 ACon1_001665 C20H24O9 LEYOXBQWYGGFJI-VXCXRIIZSA-N OC/C(=C/Cc1c(ccc2c1oc(=O)cc2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C InChI=1S/C20H24O9/c1-10(8-21)2-5-12-13(6-3-11-4-7-15(23)29-19(11)12)27-20-18(26)17(25)16(24)14(9-22)28-20/h2-4,6-7,14,16-18,20-22,24-26H,5,8-9H2,1H3/b10-2+/t14-,16-,17+,18-,20-/m1/s1 8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 408.14 23958167 BXGC0053846 spathulenol C15H24O FRMCCTDTYSRUBE-HYFYGGESSA-N C=C1CC[C@H]2[C@@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)C2(C)C InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m1/s1 (1aS,4aS,7R,7aS,7bS)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 220.18 13854255 CHEMBL1774433 BXGC0053847 n.a C19H30O3 TYHNGTCXXWHNPE-QPCHUIKESA-N O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2 InChI=1S/C19H30O3/c1-18-5-4-14-17(15(18)9-13(21)10-18)16(22)8-11-7-12(20)3-6-19(11,14)2/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13+,14+,15+,16+,17-,18-,19+/m1/s1 306.22 BXGC0053848 n.a C64H108O32 ZDAALCQTISOLSW-UJKZQACISA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]([C@@H](CC[C@H]([C@H]3CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CC=C4[C@]3(C)CC[C@@H](C4)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([ InChI=1S/C64H108O32/c1-24(6-7-25(2)30-10-11-31-29-9-8-27-16-28(12-14-63(27,4)32(29)13-15-64(30,31)5)87-58-49(80)43(74)39(70)33(17-65)88-58)26(3)22-85-62-56(96-61-53(84)48(79)55(37(21-69)92-61)95-60-51(82)45(76)41(72)35(19-67)90-60)46(77)42(73)38(93-62)23- (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-7-[(2R,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(h 1388.68 21580608 BXGC0053849 n.a C17H26O3 SKWFLUMWSWSGSJ-VKBZYEAPSA-N C=C[C@](OC(=O)C)(/C=C\[C@]12O[C@]2(C)CCCC1(C)C)C InChI=1S/C17H26O3/c1-7-15(5,19-13(2)18)11-12-17-14(3,4)9-8-10-16(17,6)20-17/h7,11-12H,1,8-10H2,2-6H3/b12-11-/t15-,16+,17-/m0/s1 278.19 BXGC0053850 2-Tert-Butyl-6-[(3-Tert-Butyl-2-Hydroxy-5-Methylphenyl)Methyl]-4-Methylphenol C23H32O2 KGRVJHAUYBGFFP-UHFFFAOYSA-N Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol 340.24 8398 CHEMBL460648 BXGC0053851 Medioresinol C21H24O7 VJOBNGRIBLNUKN-ITZZLVQVSA-N COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1COC2c1cc(OC)c(c(c1)OC)O InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21?/m0/s1 4-[(3S,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol 388.15 332425 50259877 CHEMBL513023 BXGC0053852 Scyllitol C6H12O6 CDAISMWEOUEBRE-CDRYSYESSA-N O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- 180.06 DB03106 2H3 CHEMBL468154 BXGC0053853 n.a C30H44O4 GGPUTPVILFAMBK-OZYCHYSJSA-N O[C@@H]1[C@H]2OC(=O)[C@@]32CC[C@@]2(C(=C3CC1(C)C)C=C[C@H]1[C@@]2(C)CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)O)C InChI=1S/C30H44O4/c1-25(2)16-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,7)28(17,6)14-15-30(18)23(22(25)32)34-24(30)33/h8-9,19-23,31-32H,10-16H2,1-7H3/t19-,20-,21-,22-,23-,27+,28-,29-,30+/m1/s1 468.32 BXGC0053854 n.a C20H32 AQZFYUBSXFZWBP-XFQXTVEOSA-N CC(=CCC[C@H]([C@@H]1CCC(=C2[C@H](C1)C(=CC2)C)C)C)C InChI=1S/C20H32/c1-14(2)7-6-8-15(3)18-11-9-16(4)19-12-10-17(5)20(19)13-18/h7,10,15,18,20H,6,8-9,11-13H2,1-5H3/t15-,18-,20-/m1/s1 (3aR,5R)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7-hexahydroazulene 272.25 23426828 BXGC0053855 n.a C14H19NO9S2.K UYCWNAZWHVREMO-UHFFFAOYSA-M OCC1OC(SC(=NOS(=O)(=O)[O-])Cc2ccccc2)C(C(C1O)O)O.[K+] InChI=1S/C14H19NO9S2.K/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8;/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22);/q;+1/p-1 potassium;[[2-phenyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate 408.04 BXGC0053856 n.a C20H28O4 BCPHHLXSAMEHSU-ORPKBAQHSA-N C/C/1=C\CC[C@]2(C)O[C@H]2CC[C@@]2([C@@H](C[C@H]3[C@H](C1)OC(=O)C3=C)O2)C InChI=1S/C20H28O4/c1-12-6-5-8-19(3)16(23-19)7-9-20(4)17(24-20)11-14-13(2)18(21)22-15(14)10-12/h6,14-17H,2,5,7-11H2,1,3-4H3/b12-6+/t14-,15+,16+,17-,19+,20-/m1/s1 332.2 BXGC0053857 n.a C30H40O4 CDBDDJJFIHXISK-GRRNFSQQSA-N O[C@H]1C2=C3C(=C(C(C)C)C(=O)C(=C3[C@@]3([C@@H]1C(C)(C)CCC3)C)O)[C@@]1(C2=O)CC[C@]2([C@@H]1C2)C(C)C InChI=1S/C30H40O4/c1-14(2)17-20-18-19(26(34)30(20)12-11-29(15(3)4)13-16(29)30)23(32)25-27(5,6)9-8-10-28(25,7)21(18)24(33)22(17)31/h14-16,23,25,32-33H,8-13H2,1-7H3/t16-,23-,25-,28+,29+,30+/m0/s1 464.29 BXGC0053858 Derriscandenoside B C28H32O14 WNQLTKSCRKWUJF-WSEWLWKASA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C28H32O14/c1-11-18(29)22(33)24(35)27(40-11)39-10-17-20(31)23(34)25(36)28(42-17)41-16-8-7-14-19(30)15(9-38-26(14)21(16)32)12-3-5-13(37-2)6-4-12/h3-9,11,17-18,20,22-25,27-29,31-36H,10H2,1-2H3/t11-,17+,18+,20+,22+,23-,24+,25+,27+,28+/m0/s1 8-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 592.18 11968404 BXGC0053859 methylenebissantin C37H32O14 PCEQWQQXZCRNCK-UHFFFAOYSA-N COc1c(O)c(Cc2c(O)c(OC)c(c3c2oc(c2ccc(cc2)OC)c(c3=O)OC)O)c2c(c1O)c(=O)c(c(o2)c1ccc(cc1)OC)OC InChI=1S/C37H32O14/c1-44-18-11-7-16(8-12-18)30-36(48-5)28(42)22-26(40)34(46-3)24(38)20(32(22)50-30)15-21-25(39)35(47-4)27(41)23-29(43)37(49-6)31(51-33(21)23)17-9-13-19(45-2)14-10-17/h7-14,38-41H,15H2,1-6H3 8-[[5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]-5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one 700.18 56835122 CHEMBL1933858 BXGC0053860 n.a C22H34O7 KUQAHARRQPAVLU-VCJIBENYSA-N CC(=O)O[C@@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O2)([C@H](C[C@H]2CC[C@@]1(C)OC(=O)C2=C)O)C InChI=1S/C22H34O7/c1-13-15-6-10-22(5,29-19(13)25)18(27-14(2)23)7-9-20(3,26)17-8-11-21(4,28-17)16(24)12-15/h15-18,24,26H,1,6-12H2,2-5H3/t15-,16+,17-,18-,20-,21-,22-/m1/s1 410.23 BXGC0053861 n.a C36H60O6 QRLHWWUHORPIKJ-JLKACYAUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C36H60O6/c1-31(2)15-16-33(5)17-18-35(7)21(22(33)19-31)9-10-25-34(6)13-12-26(32(3,4)24(34)11-14-36(25,35)8)42-30-29(40)28(39)27(38)23(20-37)41-30/h9,22-30,37-40H,10-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,33+,34-,35+,36+/m0/s1 588.44 BXGC0053862 Anhalamine C11H15NO3 DVQVXTPSJBCBJI-UHFFFAOYSA-N COc1cc2CCNCc2c(c1OC)O InChI=1S/C11H15NO3/c1-14-9-5-7-3-4-12-6-8(7)10(13)11(9)15-2/h5,12-13H,3-4,6H2,1-2H3 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-8-ol 209.11 69510 BXGC0053863 Spinosin C38H60O18 UEDUENGHJMELGK-OBKNMXKASA-N OC[C@H]1O[C@@H](O[C@]23CC[C@H]4[C@](C2)(CC3=C)CC[C@@H]2[C@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20-,21-,22-,2 804.38 23621216 BXGC0053864 n.a C39H65NO14 JZVYPSLDMXOITF-YRNYNXENSA-N O=CC[C@H]1C[C@H](C)[C@H](O)/C=C/C=C/C[C@@H](OC(=O)C[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)O)OC(=O)CCC)OC)O)C InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/b12-11+, 771.44 BXGC0053865 Prosaikogenin A C36H58O8 UAUUFLADFXKYAU-AKICHWIXSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC2=C3[C@]([C@H](C[C@@]12C)O)(CO)CCC(C3)(C)C)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O InChI=1S/C36H58O8/c1-20-27(40)28(41)29(42)30(43-20)44-26-11-12-32(4)23(33(26,5)18-37)10-13-34(6)24(32)9-8-21-22-16-31(2,3)14-15-36(22,19-38)25(39)17-35(21,34)7/h8-9,20,23-30,37-42H,10-19H2,1-7H3/t20-,23-,24-,25+,26+,27+,28+,29-,30+,32+,33+,34-,35-,36-/m1/ (2R,3R,4S,5R,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxane-3,4,5-triol 618.41 10009004 CHEMBL3613728 BXGC0053866 n.a C23H30O8 QHYPOKHWZKVCEW-BUNWUOFNSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)C InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3/b8-7+/t14-,21+/m1/s1 434.19 BXGC0053867 Neopetasane C15H22O DIZRSLUNVNGBPA-NJZAAPMLSA-N CC(=C)[C@H]1C[C@]2(C)[C@@H](C)CCCC2=CC1=O InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11,13H,1,5-7,9H2,2-4H3/t11-,13+,15+/m0/s1 (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 218.17 5320106 BXGC0053868 n.a C46H42ClNO18 PLEGMCYXNQPJNV-YBSPAOQASA-N CC(=O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=Nc1c(=O)oc2c(c1O)ccc(c2Cl)O)O)c1ccc2c(c1O)[C@H](O)[C@]13[C@](C2=O)(O1)[C@]1(O)C(=O)C=C(C[C@@]1(C[C@@H]3O)O)C InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,3 931.21 BXGC0053869 hongdoushan A C29H44O7 HULFDGRJZFOLFD-BNKKXMPWSA-N CC[C@@H](C(=O)O[C@H]1CC(=C2C([C@@H]1[C@@H](OC(=O)C)[C@@H]1C(=C)[C@H](CC[C@]1(C[C@@H]2O)C)OC(=O)C)(C)C)C)C InChI=1S/C29H44O7/c1-10-15(2)27(33)36-22-13-16(3)23-20(32)14-29(9)12-11-21(34-18(5)30)17(4)24(29)26(35-19(6)31)25(22)28(23,7)8/h15,20-22,24-26,32H,4,10-14H2,1-3,5-9H3/t15-,20-,21-,22-,24-,25-,26-,29-/m0/s1 504.31 637453 CHEMBL465484 BXGC0053870 isorotundene C15H24 NPHFULIVCUBDDN-KNDSXMFQSA-N C=C1CC2(C)CC[C@@H]1C[C@@H]1[C@H]2CC[C@@H]1C InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h10,12-14H,2,4-9H2,1,3H3/t10-,12+,13-,14+,15?/m0/s1 204.19 91753591 BXGC0053871 Furohyperforin C35H52O5 SUOQGZCCNGMYHT-VJRKKQGXSA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C(=O)[C@]1(C(=O)C(C)C)C(=O)C(=C3OC(C2)C(O)(C)C)CC=C(C)C)C InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3/t25-,27?,33+,34-,35-/m0/s1 552.38 44427231 CHEMBL397752 BXGC0053872 Glaucine C21H25NO4 RUZIUYOSRDWYQF-HNNXBMFYSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(OC)cc3CCN1C InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1 (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 355.18 16754 50197829 CHEMBL228082 BXGC0053873 ACMC-20bqbz C20H20O7 XCRISFHOPWXTMT-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)c1ccc(c(c1OC)OC)OC InChI=1S/C20H20O7/c1-22-11-8-16(24-3)18-13(21)10-15(27-17(18)9-11)12-6-7-14(23-2)20(26-5)19(12)25-4/h6-10H,1-5H3 5,7-dimethoxy-2-(2,3,4-trimethoxyphenyl)chromen-4-one 372.12 373146 93442 CHEMBL77865 BXGC0053874 Nardoeudesmol C C15H24O NFZWWJWNBXICBW-IPYPFGDCSA-N O[C@H]1CC(=C2[C@@](C1)(C)CC[C@H](C2)C(=C)C)C InChI=1S/C15H24O/c1-10(2)12-5-6-15(4)9-13(16)7-11(3)14(15)8-12/h12-13,16H,1,5-9H2,2-4H3/t12-,13+,15+/m1/s1 (2S,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-ol 220.18 102496246 BXGC0053875 (3R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid C7H13NO3 WTBNMEWVZFFAPJ-PHDIDXHHSA-O O[C@@H]1C[N+](C[C@H]1C(=O)O)(C)C InChI=1S/C7H13NO3/c1-8(2)3-5(7(10)11)6(9)4-8/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1 (3R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid 160.1 1801303 BXGC0053876 Gypenoside XXXI C41H70O13 AADJVSLFZQUWEG-RVMGFPDHSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(CCC=C(C)C)O)C)CO)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C41H70O13/c1-21(2)8-7-9-24(45)22-12-15-39(5)23(22)10-11-28-40(39,6)16-13-27-38(3,4)29(14-17-41(27,28)20-44)53-37-35(33(49)31(47)26(19-43)52-37)54-36-34(50)32(48)30(46)25(18-42)51-36/h8,22-37,42-50H,7,9-20H2,1-6H3/t22?,23?,24?,25-,26-,27?,28?,29?, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[10-(hydroxymethyl)-17-(1-hydroxy-5-methylhex-4-enyl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethy 770.48 11968576 BXGC0053877 n.a C28H44O3 MEIJIKXWOMTKCH-XJUWDARCSA-N O[C@H]1CC[C@]2([C@@]3(C1)O[C@H]3[C@H](C1=C3[C@@](CC[C@@H]21)(C)[C@H](CC3)[C@@H](/C=C/[C@@H](C(C)C)C)C)O)C InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,22+,24-,25-,26+,27+,28-/m0/s1 428.33 BXGC0053878 Thalphenine C21H22NO4 CIRTUANNSSIDGZ-AWEZNQCLSA-N COc1cc2CC[N+]([C@@H]3c2c2c1OCc1c2c(C3)cc2c1OCO2)(C)C InChI=1S/C21H22NO4/c1-22(2)5-4-11-7-15(23-3)21-19-17-12(6-14(22)18(11)19)8-16-20(26-10-25-16)13(17)9-24-21/h7-8,14H,4-6,9-10H2,1-3H3/q+1/t14-/m0/s1 352.15 5321916 BXGC0053879 Levopentazocine C19H27NO VOKSWYLNZZRQPF-KYNGSXCRSA-N CC(=CCN1CC[C@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19-/m0/s1 285.21 12259682 BXGC0053880 n.a C30H50O2 VCUCVBNQZJFUDR-GWFRDIEXSA-N C[C@H]1[C@H]2[C@@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CC[C@@]1(C)O)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C InChI=1S/C30H50O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20-,21-,22+,24-,26-,27-,28+,29+,30+/m0/s1 442.38 BXGC0053881 Humulenol C15H24O NMGJCQNNUTYSJJ-GGBFPCDMSA-N C/C/1=C/CCC(=C)[C@H](CC(/C=C\C1)(C)C)O InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7-/t14-/m0/s1 (1S,4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol 220.18 91752730 BXGC0053882 n.a C30H48O3 RIAXSTBVQKAQTH-QIRBZJIYSA-N CC(=C)/C=C/[C@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C[C@@H](O)[C@@H](C2(C)C)O)C)C)O InChI=1S/C30H48O3/c1-18(2)8-9-21(31)19(3)20-12-13-28(7)24-11-10-23-26(4,5)25(33)22(32)16-30(23)17-29(24,30)15-14-27(20,28)6/h8-9,19-25,31-33H,1,10-17H2,2-7H3/b9-8+/t19-,20+,21+,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 456.36 BXGC0053883 Oxan-2-One C5H8O2 OZJPLYNZGCXSJM-UHFFFAOYSA-N O=C1CCCCO1 InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2 oxan-2-one 100.05 10953 50360797 CHEMBL452383 BXGC0053884 Futokadsurin A C21H26O5 YPQNDHHCUQGPFN-IRTBSJMASA-N COc1cc(ccc1OC)[C@H]1O[C@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13-,20+,21-/m0/s1 4-[(2R,3S,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 358.18 9548904 BXGC0053885 Leucocyanidin C15H14O7 SBZWTSHAFILOTE-RBSFLKMASA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H]([C@@H](c2c(c1)O)O)O InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15-/m1/s1 (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol 306.07 11208959 BXGC0053886 Sakakin C13H18O7 YTXIGTCAQNODGD-UHFFFAOYSA-N OCC1OC(Oc2cc(C)cc(c2)O)C(C(C1O)O)O InChI=1S/C13H18O7/c1-6-2-7(15)4-8(3-6)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3 2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol 286.11 12315190 BXGC0053887 Oleracein A C24H25NO11 VICXKBPMEPRWFK-GTKZJKJXSA-N OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@H](N3C(=O)/C=C/c2ccc(cc2)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C24H25NO11/c26-10-18-20(30)21(31)22(32)24(36-18)35-17-9-14-12(8-16(17)28)7-15(23(33)34)25(14)19(29)6-3-11-1-4-13(27)5-2-11/h1-6,8-9,15,18,20-22,24,26-28,30-32H,7,10H2,(H,33,34)/b6-3+/t15-,18+,20+,21-,22+,24+/m0/s1 (2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid 503.14 21574472 CHEMBL3742286 BXGC0053888 garcihombronane G C30H46O4 QAAJVBKHQHFGTB-DQPQUSLRSA-N C/C(=C\C=C/[C@H]([C@]1(C)CC[C@@]2(C1=CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)O)C)C)/C(=O)O InChI=1S/C30H46O4/c1-19(25(32)33)9-8-10-20(2)27(5)17-18-28(6)22(27)13-16-30(34)23(28)12-11-21-26(3,4)24(31)14-15-29(21,30)7/h8-10,13,20-21,23-24,31,34H,11-12,14-18H2,1-7H3,(H,32,33)/b10-8-,19-9+/t20-,21+,23+,24-,27+,28-,29+,30-/m1/s1 (2E,4Z,6R)-6-[(3R,5S,8S,9R,10S,14S,17S)-3,9-dihydroxy-4,4,10,14,17-pentamethyl-1,2,3,5,6,7,8,11,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhepta-2,4-dienoic acid 470.34 11662818 CHEMBL470244 BXGC0053889 11,13-Dihydrodesacylcynaropicrin C15H20O4 AEWOONBLAKEKSC-CLSQCYNNSA-N O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h8-14,16-17H,1-2,4-5H2,3H3/t8-,9-,10-,11-,12-,13+,14+/m0/s1 (3S,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one 264.14 12047617 BXGC0053890 3-(1,1-Dimethylallyl)-7beta-hydroxy-8,8-dimethyl-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-2-one C19H22O4 GXNOBSWJKBHASE-MRXNPFEDSA-N C=CC(c1cc2cc3C[C@@H](O)C(Oc3cc2oc1=O)(C)C)(C)C InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(20)19(4,5)23-15(12)10-14(11)22-17(13)21/h6-8,10,16,20H,1,9H2,2-5H3/t16-/m1/s1 (3R)-3-hydroxy-2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one 314.15 92470573 BXGC0053891 Guignardone A C17H22O4 PDDUOBCTLLRRFF-AWKHGQQRSA-N CC(=C)[C@@H]1CC[C@@]2([C@H]1CC1=C(O2)[C@H]2OC[C@@](C1=O)(C2)O)C InChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h10,12-13,19H,1,4-8H2,2-3H3/t10-,12-,13-,16+,17+/m0/s1 290.15 50905842 CHEMBL3752158 BXGC0053892 2-isobutyrylphloroglucinol-1,5-di-O-?-d-glucopyranoside C22H32O14 NUDAXLZRHWFRGH-NYKIBTIESA-N OC[C@H]1O[C@@H](Oc2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)c(c(c2)O)C(=O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C22H32O14/c1-7(2)14(26)13-9(25)3-8(33-21-19(31)17(29)15(27)11(5-23)35-21)4-10(13)34-22-20(32)18(30)16(28)12(6-24)36-22/h3-4,7,11-12,15-25,27-32H,5-6H2,1-2H3/t11-,12-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2-methylpropan-1-one 520.18 69178132 BXGC0053893 Caesalpiniaphenol D C14H12O6 MHBAYVIIZSKIQY-AWEZNQCLSA-N O=Cc1ccc(cc1O[C@@H](c1ccc(c(c1)O)O)O)O InChI=1S/C14H12O6/c15-7-9-1-3-10(16)6-13(9)20-14(19)8-2-4-11(17)12(18)5-8/h1-7,14,16-19H/t14-/m0/s1 2-[(S)-(3,4-dihydroxyphenyl)-hydroxymethoxy]-4-hydroxybenzaldehyde 276.06 71457913 CHEMBL2208386 BXGC0053894 2'-Hydroxy-2,4',6'-trimethoxychalcone C18H18O5 KKTYCZKXENFEJP-UHFFFAOYSA-N COc1cc(O)c(c(c1)OC)C(=O)C=Cc1ccccc1OC InChI=1S/C18H18O5/c1-21-13-10-15(20)18(17(11-13)23-3)14(19)9-8-12-6-4-5-7-16(12)22-2/h4-11,20H,1-3H3 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one 314.12 4309692 BXGC0053895 2''-O-Galloylisoorientin C28H24O15 KSIULUAZHQTOJC-NSSNTOQXSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O InChI=1S/C28H24O15/c29-8-19-23(37)25(39)27(43-28(40)10-4-15(34)22(36)16(35)5-10)26(42-19)21-14(33)7-18-20(24(21)38)13(32)6-17(41-18)9-1-2-11(30)12(31)3-9/h1-7,19,23,25-27,29-31,33-39H,8H2/t19-,23-,25+,26+,27-/m1/s1 [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate 600.11 11146416 BXGC0053896 4,4-Dimethylpent-2-enal C7H12O JZJVARRPMMVFRQ-SNAWJCMRSA-N O=C/C=C/C(C)(C)C InChI=1S/C7H12O/c1-7(2,3)5-4-6-8/h4-6H,1-3H3/b5-4+ (E)-4,4-dimethylpent-2-enal 112.09 5362894 BXGC0053897 20-deoxocarnosol C20H28O3 XCVWKCGUFCXDHN-AUSJPIAWSA-N Oc1c(O)c(cc2c1[C@]13CCCC([C@@H]3C[C@@H]2OC1)(C)C)C(C)C InChI=1S/C20H28O3/c1-11(2)12-8-13-14-9-15-19(3,4)6-5-7-20(15,10-23-14)16(13)18(22)17(12)21/h8,11,14-15,21-22H,5-7,9-10H2,1-4H3/t14-,15-,20+/m0/s1 316.2 13855851 CHEMBL491879 BXGC0053898 Daturametelin E C29H42O8S YMQKMFYTZQXMTQ-DOTXZWEJSA-N COCC1=C(C)CC(OC1=O)C(C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)CC(C2)S(=O)(=O)O)CO InChI=1S/C29H42O8S/c1-16-11-25(37-27(32)21(16)15-36-4)20(14-30)23-8-7-22-19-6-5-17-12-18(38(33,34)35)13-26(31)29(17,3)24(19)9-10-28(22,23)2/h5,18-20,22-25,30H,6-15H2,1-4H3,(H,33,34,35)/t18?,19?,20?,22?,23?,24?,25?,28-,29-/m0/s1 (10R,13S)-17-[2-hydroxy-1-[5-(methoxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-sulfonic acid 550.26 5316311 BXGC0053899 (6E,12S)-1beta,8aalpha-Dimethyl-4beta-chloro-5-methylene-8alpha,9beta,13alpha-triacetoxy-13abeta-hydroxy-3aalpha,4,5,8,8a,9,10,12abeta,13,13a-decahydrospiro[benzo[4,5]cyclodeca[1,2-b]furan-12(11H),2'-oxirane]-2(1H)-one C26H33ClO10 GTHKEJRKRGQZPU-JIBLIAHKSA-N CC(=O)O[C@H]1CC[C@@]2([C@H]3[C@@]1(C)[C@H](/C=C/C(=C)[C@@H]([C@H]1[C@@]([C@H]3OC(=O)C)(O)[C@@H](C)C(=O)O1)Cl)OC(=O)C)OC2 InChI=1S/C26H33ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h7-8,13,17-22,32H,1,9-11H2,2-6H3/b8-7+/t13-,17-,18-,19-,20+,21-,22-,24-,25+,26-/m0/s1 540.18 25194745 BXGC0053900 Nobilonine C17H27NO3 MAEQVSBPCIMMJF-UHFFFAOYSA-N CN(CC1CCC2C1(C)C(=O)C1OC(=O)C2C1C(C)C)C InChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3 293.2 5320179 BXGC0053901 1(7),2-p-Menthadien-6-ol C10H16O VKAGFXRPRUAOHV-ZJUUUORDSA-N CC([C@@H]1C=CC(=C)[C@H](C1)O)C InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-5,7,9-11H,3,6H2,1-2H3/t9-,10+/m1/s1 (1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-ol 152.12 11446451 BXGC0053902 Sesquicannabigerol C26H40O2 WYEFRBILENQYOH-CZHHEZJISA-N CCCCCc1cc(O)c(c(c1)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C InChI=1S/C26H40O2/c1-6-7-8-15-23-18-25(27)24(26(28)19-23)17-16-22(5)14-10-13-21(4)12-9-11-20(2)3/h11,13,16,18-19,27-28H,6-10,12,14-15,17H2,1-5H3/b21-13+,22-16+ 5-pentyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol 384.3 54669855 50353094 CHEMBL1823117 BXGC0053903 n.a C56H90O19 YUDOHRCAEPBFBO-KXNNMBJLSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)C=C(C(C)C)C)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)6 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methylox 1066.61 123327196 BXGC0053904 n.a C59H93N13O20 BYWOWQCRVFUOLF-HROQCEBTSA-N CC(CCCCCCC/C=C\CC(=N[C@H](C(=N[C@H]1[C@@H](C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](N=C(O)CN=C([C@@H](N=C(CN=C([C@@H](N=C([C@@H](N=C([C@@H]2N(C1=O)CCCC2)O)[C@@H](C(=O)O)C)O)CC(=O)O)O)O)CC(=O)O)O)[C@H](N)C)C(C)C)O)CC(=O)O)O)C InChI=1S/C59H93N13O20/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(73)64-37(27-45(80)81)52(84)70-49-34(7)63-53(85)39-21-18-24-72(39)57(89)46(31(3)4)68-56(88)48(33(6)60)67-42(75)29-62-50(82)35(25-43(76)77)65-41(74)28-61-51(83)36(26-44(78)79)66-55(87)47(32(5)59(9 1303.67 BXGC0053905 1,6-dihydroxyxanthone C13H8O4 IUSXGFFUHTXSRD-UHFFFAOYSA-N Oc1ccc2c(c1)oc1c(c2=O)c(O)ccc1 InChI=1S/C13H8O4/c14-7-4-5-8-11(6-7)17-10-3-1-2-9(15)12(10)13(8)16/h1-6,14-15H 1,6-dihydroxyxanthen-9-one 228.04 5493674 CHEMBL459695 BXGC0053906 n.a C15H18O5 RHXYXANCKVYEID-DVLGHZBISA-N O=C1/C(=C\[C@@H]2O[C@H]2[C@@](CC[C@@H]2[C@@H]1OC(=O)C2=C)(C)O)/C InChI=1S/C15H18O5/c1-7-6-10-13(19-10)15(3,18)5-4-9-8(2)14(17)20-12(9)11(7)16/h6,9-10,12-13,18H,2,4-5H2,1,3H3/b7-6-/t9-,10-,12-,13+,15-/m0/s1 278.12 BXGC0053907 Celerioside E C21H38O8 KAPPVCFMUONHIO-JKFGYSIQSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)[C@](C)(O)CC[C@@H]3O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C21H38O8/c1-19(2,29-18-17(26)16(25)15(24)12(10-22)28-18)11-5-7-20(3)13(9-11)21(4,27)8-6-14(20)23/h11-18,22-27H,5-10H2,1-4H3/t11-,12-,13-,14+,15-,16+,17-,18+,20-,21-/m1/s1 (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 418.26 101265700 BXGC0053908 Anethole C10H12O RUVINXPYWBROJD-ONEGZZNKSA-N C/C=C/c1ccc(cc1)OC InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ 1-methoxy-4-[(E)-prop-1-enyl]benzene 148.09 637563 CHEMBL452630 BXGC0053909 Canthin-6-one 9-glucoside C20H18N2O7 MWPUPIWCFYQPEG-LWUBGYQZSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)n2c(=O)ccc4c2c3ccn4)[C@@H]([C@H]([C@@H]1O)O)O InChI=1S/C20H18N2O7/c23-8-14-17(25)18(26)19(27)20(29-14)28-9-1-2-10-11-5-6-21-12-3-4-15(24)22(16(11)12)13(10)7-9/h1-7,14,17-20,23,25-27H,8H2/t14-,17-,18+,19-,20-/m1/s1 398.11 637482 50090909 CHEMBL3120496 BXGC0053910 lycoctonine C25H41NO7 YOTUXHIWBVZAJQ-YAEAOFIFSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13C4[C@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 467.29 441746 CHEMBL1242718 BXGC0053911 Pariphyllin C44H70O16 LWNOIQJAJMHMSM-BBDGGOAVSA-N OC[C@H]1O[C@@H](O[C@H]2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-40-34(50)32(48)28(16-45)56-40)37(29(17-46)57-41)58-39-35(51)33(49)31(47)21(3)54-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t1 854.47 11968825 BXGC0053912 Rehmaglutin D C9H13ClO4 OFZRLVSQPBQNQB-FJYMVOSHSA-N O[C@H]1[C@@H]2CCO[C@H]3[C@@H]2[C@]([C@@H]1Cl)(O)CO3 InChI=1S/C9H13ClO4/c10-7-6(11)4-1-2-13-8-5(4)9(7,12)3-14-8/h4-8,11-12H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1 220.05 5320906 BXGC0053913 16-epi-isositsirikine C21H26N2O3 RGXKJLTVROJBKZ-LZNZQLKFSA-N COC(=O)[C@H]([C@H]1C[C@@H]2N(C/C/1=C/C)CCc1c2[nH]c2c1cccc2)CO InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1 methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate 354.19 6436828 CHEMBL3940308 BXGC0053914 n.a C11H14O3 UYGYXBOUYJLANA-CCXSFMJYSA-N O[C@@H]1C[C@@H](C)[C@H]2C(=C1)C(=O)C=C[C@H]2O InChI=1S/C11H14O3/c1-6-4-7(12)5-8-9(13)2-3-10(14)11(6)8/h2-3,5-7,10-12,14H,4H2,1H3/t6-,7-,10-,11+/m1/s1 194.09 131106633 BXGC0053915 5-Hydroxy-6-Methoxy-2-Methylchromone-7-O-Rutinoside C23H30O14 SBMOEJYIIKODKJ-JVBHFNPYSA-N COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)C InChI=1S/C23H30O14/c1-7-4-9(24)13-10(34-7)5-11(21(32-3)16(13)27)36-23-20(31)18(29)15(26)12(37-23)6-33-22-19(30)17(28)14(25)8(2)35-22/h4-5,8,12,14-15,17-20,22-23,25-31H,6H2,1-3H3/t8-,12+,14-,15+,17+,18-,19+,20+,22+,23+/m0/s1 5-hydroxy-6-methoxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 530.16 44139362 CHEMBL564024 BXGC0053916 n.a C14H16O3 WPNOWVWMZUYEQO-GXTWGEPZSA-N CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)c1ccco1 InChI=1S/C14H16O3/c1-9-5-3-7-14(2)11(9)13(15)17-12(14)10-6-4-8-16-10/h4,6,8,12H,3,5,7H2,1-2H3/t12-,14+/m0/s1 232.11 BXGC0053917 n.a C6H8S2 XUKBDTUPIIADOP-LURJTMIESA-N C=C[C@@H]1SCC=CS1 InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2/t6-/m0/s1 144.01 BXGC0053918 n.a C37H52N4O10 WIRVPUPBTFGQDD-PWMZFVSCSA-N O=C[C@@H](N=C([C@H](CCCNC(=N)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)N)O)CCC(=O)O InChI=1S/C37H52N4O10/c1-20(43)49-31-30(21-6-11-29(46)48-19-21)36(3)15-13-25-26(37(36)32(31)51-37)9-7-22-17-24(12-14-35(22,25)2)50-34(39)40-16-4-5-27(38)33(47)41-23(18-42)8-10-28(44)45/h6,11,18-19,22-27,30-32H,4-5,7-10,12-17,38H2,1-3H3,(H2,39,40)(H,41,47)( 712.37 BXGC0053919 n.a C25H28O12 JANONPLUBJJWRY-QYVUEXTBSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H](OC2=O)C(=C(C(=O)O)O)c1ccccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O InChI=1S/C25H28O12/c1-2-12-13-8-15(17(19(28)22(31)32)11-6-4-3-5-7-11)35-23(33)14(13)10-34-24(12)37-25-21(30)20(29)18(27)16(9-26)36-25/h2-7,10,12-13,15-16,18,20-21,24-30H,1,8-9H2,(H,31,32)/t12-,13+,15+,16-,18-,20+,21-,24+,25+/m1/s1 520.16 BXGC0053920 n.a C20H26O4 OBNQCTKSFBMUDQ-UQOODKLHSA-N CC([C@]12O[C@H]1c1ccc(c3c1[C@](C2=O)(O)[C@@H](CC3)C(O)(C)C)C)C InChI=1S/C20H26O4/c1-10(2)20-16(24-20)13-7-6-11(3)12-8-9-14(18(4,5)22)19(23,15(12)13)17(20)21/h6-7,10,14,16,22-23H,8-9H2,1-5H3/t14-,16-,19+,20-/m0/s1 330.18